Charm++> Running on MPI version: 2.0 multi-thread support: 0 (max supported: -1) Charm++> Running on 2 unique compute nodes (8-way SMP). Charm++> Cpu topology info: PE to node map: 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Node to PE map: Chip #0: 0 1 2 3 4 5 6 7 Chip #1: 8 9 10 11 12 13 14 15 Charm++> cpu topology info is gathered in 0.393 seconds. Info: NAMD 2.7b3 for Linux-x86_64-MPI-Abe-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60200 for mpi-linux-x86_64 Info: Built Fri Jul 2 16:37:13 CDT 2010 by jphillip on honest3.ncsa.uiuc.edu Info: 1 NAMD 2.7b3 Linux-x86_64-MPI-Abe-CUDA 16 abe1214 gumbart Info: Running on 16 processors. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.400644 s Pe 2 sharing CUDA device 0 first 0 next 4 Pe 2 physical rank 2 binding to CUDA device 0 on abe1214: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 6 sharing CUDA device 0 first 0 next 0 Pe 6 physical rank 6 binding to CUDA device 0 on abe1214: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Did not find +devices i,j,k,... argument, using all Pe 1 sharing CUDA device 1 first 1 next 3 Pe 3 sharing CUDA device 1 first 1 next 5 Pe 0 sharing CUDA device 0 first 0 next 2 Pe 0 physical rank 0 binding to CUDA device 0 on abe1214: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 3 physical rank 3 binding to CUDA device 1 on abe1214: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 4 sharing CUDA device 0 first 0 next 6 Pe 4 physical rank 4 binding to CUDA device 0 on abe1214: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 1 physical rank 1 binding to CUDA device 1 on abe1214: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 7 sharing CUDA device 1 first 1 next 1 Pe 7 physical rank 7 binding to CUDA device 1 on abe1214: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 5 sharing CUDA device 1 first 1 next 7 Pe 5 physical rank 5 binding to CUDA device 1 on abe1214: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Info: 104.156 MB of memory in use based on /proc/self/stat Info: Configuration file is smd02A.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ../eq03/AmtB-eq03C.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 70.2221 0 0 Info: PERIODIC CELL BASIS 2 0 69.3173 0 Info: PERIODIC CELL BASIS 3 0 0 93.4998 Info: PERIODIC CELL CENTER -8.7 -8.06 -5.34 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- ASB Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 1 Info: MAX PAIR PARTITIONS 1 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 154 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE ../eq03/AmtB-eq03C.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME AmtB-smd02A.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME AmtB-smd02A.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME AmtB-smd02A Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME AmtB-smd02A.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0.48 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.48 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: SELECTED CARTESIAN COMPONENTS OF HARMONIC RESTRAINTS ACTIVE Info: RESTRAINING Z-COMPONENTS OF CARTESIAN COORDINATES! Info: SMD ACTIVE Info: SMD VELOCITY 1e-05 ANGSTROM/TIMESTEP Info: SMD DIRECTION 0 0 -1 Info: SMD K 1 Info: SMD K2 0 Info: SMD OUTPUT FREQUENCY 100 TIMESTEPS Info: SMD FILE ../SMD1/smd01.ref Info: COLLECTIVE VARIABLES CALCULATION REQUESTED Info: COLLECTIVE VARIABLES CONFIGURATION ../SMD1/restrain.in Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Warning: Option useGroupPressure is being enabled due to pressure control with rigidBonds. Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 100 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -6.04953e-05 -6.04953e-05 -6.04953e-05 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 72 72 96 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.7b3_Linux-x86_64-MPI-Abe-CUDA.txt Info: Optimizing 6 FFT steps. 1...Pe 11 sharing CUDA device 1 first 9 next 13 Pe 14 sharing CUDA device 0 first 8 next 8 Pe 13 sharing CUDA device 1 first 9 next 15 Pe 14 physical rank 6 binding to CUDA device 0 on abe1218: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 9 sharing CUDA device 1 first 9 next 11 Pe 9 physical rank 1 binding to CUDA device 1 on abe1218: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 10 sharing CUDA device 0 first 8 next 12 Pe 10 physical rank 2 binding to CUDA device 0 on abe1218: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 15 sharing CUDA device 1 first 9 next 9 Pe 8 sharing CUDA device 0 first 8 next 10 Pe 8 physical rank 0 binding to CUDA device 0 on abe1218: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 15 physical rank 7 binding to CUDA device 1 on abe1218: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 11 physical rank 3 binding to CUDA device 1 on abe1218: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 12 sharing CUDA device 0 first 8 next 14 Pe 12 physical rank 4 binding to CUDA device 0 on abe1218: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 13 physical rank 5 binding to CUDA device 1 on abe1218: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.7b3_Linux-x86_64-MPI-Abe-CUDA.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1282696874 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../eq03/ionized.pdb Info: STRUCTURE FILE ../eq03/ionized.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS /u/ac/gumbart/par_all27_prot_lipid_cmap.inp Info: PARAMETERS ../eq03/toppar_amines.str Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ../eq03/AmtB-eq03C.restart.coor Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 189 BONDS Info: 459 ANGLES Info: 570 DIHEDRAL Info: 51 IMPROPER Info: 6 CROSSTERM Info: 132 VDW Info: 0 VDW_PAIRS Info: TIME FOR READING PSF FILE: 0.779436 Info: TIME FOR READING PDB FILE: 0.184091 Info: Info: Reading from binary file ../eq03/AmtB-eq03C.restart.coor Info: **************************** Info: STRUCTURE SUMMARY: Info: 47127 ATOMS Info: 38209 BONDS Info: 47699 ANGLES Info: 54674 DIHEDRALS Info: 1125 IMPROPERS Info: 381 CROSSTERMS Info: 0 EXCLUSIONS Info: 6 CONSTRAINTS Info: 26508 RIGID BONDS Info: 114873 DEGREES OF FREEDOM Info: 17451 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 17451 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 284414 amu Info: TOTAL CHARGE = 1.77231e-05 e Info: MASS DENSITY = 1.03773 g/cm^3 Info: ATOM DENSITY = 0.103548 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 39.9048 s, 148.809 MB of memory in use Info: Startup phase 0 took 0.028985 s, 148.809 MB of memory in use Info: Startup phase 1 took 0.316488 s, 156.617 MB of memory in use Info: Startup phase 2 took 0.00109005 s, 156.617 MB of memory in use Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file ../eq03/AmtB-eq03C.restart.vel Info: REMOVING COM VELOCITY -0.039802 -0.0120192 -0.00740611 Info: LARGEST PATCH (55) HAS 647 ATOMS Info: Startup phase 3 took 0.130937 s, 163.227 MB of memory in use Info: PME using 15 and 15 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 1 2 3 4 5 6 7 8 9 10 ... Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 7 8 9 10 ... Info: Startup phase 4 took 0.160553 s, 163.227 MB of memory in use Info: Startup phase 5 took 0.027715 s, 163.227 MB of memory in use LDB: Measuring processor speeds ...Namd Central LB beign created... Done. Info: Startup phase 6 took 1.22698 s, 163.227 MB of memory in use Info: CREATING 1824 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Updated CUDA force table with 4096 elements. Info: 1 SMD ATOMS colvars: ---------------------------------------------------------------------- colvars: Initializing the collective variables module, version 20091218. colvars: # analysis = off [default] colvars: # colvarsTrajFrequency = 1000 colvars: # colvarsRestartFrequency = 1000 colvars: # colvarsTrajAppend = off [default] colvars: The restart output state file will be "AmtB-smd02A.restart.colvars.state". colvars: The final output state file will be "AmtB-smd02A.colvars.state". colvars: The trajectory file will be "AmtB-smd02A.colvars.traj". colvars: ---------------------------------------------------------------------- colvars: Initializing a new collective variable. colvars: # name = restrain01 colvars: Initializing a new "distance projection on a plane" component. colvars: # componentCoeff = 1 [default] colvars: # componentExp = 1 [default] colvars: Initializing atom group "main". colvars: Atom group "main" defined, 1 initialized: total mass = 14.007. colvars: Initializing atom group "ref". colvars: Atom group "ref" defined, 383 initialized: total mass = 4600.21. colvars: # axis = ( 0 , 0 , 1 ) colvars: # oneSiteSystemForce = off [default] colvars: All components initialized. colvars: # width = 0.5 colvars: # lowerBoundary = 0 colvars: # lowerWallConstant = 100 colvars: # lowerWall = 0 [default] colvars: # upperBoundary = 8 colvars: # upperWallConstant = 100 colvars: # upperWall = 8 [default] colvars: # expandBoundaries = off [default] colvars: # extendedLagrangian = off [default] colvars: # outputValue = on [default] colvars: # outputVelocity = off [default] colvars: # outputSystemForce = off [default] colvars: # outputAppliedForce = off [default] colvars: ---------------------------------------------------------------------- colvars: Collective variables initialized, 1 in total. colvars: Collective variables biases initialized, 0 in total. colvars: ---------------------------------------------------------------------- colvars: Collective variables module initialized. colvars: ---------------------------------------------------------------------- Info: Found 349 unique exclusion lists needing 1152 bytes Info: Startup phase 7 took 0.42325 s, 163.258 MB of memory in use Info: Startup phase 8 took 0.000213146 s, 163.258 MB of memory in use Info: Finished startup at 42.221 s, 163.258 MB of memory in use TCL: Running for 6000000 steps SMDTITLE: TS CURRENT_POSITION FORCE SMD 0 -9.5738 -12.1829 5.37764 -0 -0 0.0249723 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 0 -11420.5 -292.351 -16.6822 -292.351 -11614.2 -353.345 -16.7092 -353.353 -12959 GPRESSURE: 0 810.06 -50.6219 166.088 -134.197 697.953 -36.1639 67.2963 -157.481 -752.204 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 6320.9027 12232.0068 5050.3431 252.8224 -113884.1915 1557.7672 0.0000 0.0000 34985.3623 -53484.9870 306.5200 -88470.3494 -53300.3219 306.5200 -11997.9305 251.9365 455120.2223 -11997.9305 251.9365 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 44.9425 LDB: ============== END OF LOAD BALANCING =============== 44.9556 SMD 100 -9.21725 -12.2429 5.31019 -0 0 4.6419 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 100 -10579 -464.601 -187.709 -464.601 -10828.3 -103.573 -185.331 -96.9353 -12825.1 GPRESSURE: 100 1410.01 -128.489 166.783 -117.182 1081.91 48.1437 33.4633 88.5677 -709.755 PRESSAVG: 100 588.603 -157.306 -34.8392 -157.306 569.162 -72.5422 -31.2048 -72.4798 -1143.43 GPRESSAVG: 100 588.035 -154.19 -31.7394 -150.735 573.053 -80.7383 -50.3993 -65.7755 -1151.33 Info: Initial time: 16 CPUs 0.0234848 s/step 0.271814 days/ns 166.074 MB memory ENERGY: 100 6308.9741 12254.3275 4960.1582 243.5487 -113759.9544 1601.2207 0.3166 0.0000 35063.1300 -53328.2785 307.2013 -88391.4085 -53151.4324 307.8728 -11410.8288 594.0575 454815.1655 4.7790 3.2513 LDB: ============= START OF LOAD BALANCING ============== 47.2761 LDB: TIME 47.35 LOAD: AVG 1.41079 MAX 1.60871 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.15221 LDB: TIME 47.3506 LOAD: AVG 1.41079 MAX 1.41137 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 TorusLB 1.15221 LDB: TIME 47.3507 LOAD: AVG 1.41079 MAX 1.41137 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 TorusLB 1.15221 LDB: ============== END OF LOAD BALANCING =============== 47.3668 SMD 200 -9.02798 -12.414 5.41624 0 0 -2.79556 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 200 -11708.6 -85.1847 -411.054 -85.1847 -11857.4 -227.597 -411.437 -225.542 -13397.7 GPRESSURE: 200 218.226 -12.6701 -328.696 116.981 156.325 -9.23389 -76.2416 -117.586 -1352.9 PRESSAVG: 200 534.627 -208.78 -108.962 -208.78 563.071 -11.3106 -109.678 -7.25289 -1063.79 GPRESSAVG: 200 538.756 -202.238 -115.828 -204.742 579.133 -8.37631 -101.701 -8.21494 -1064.42 Info: Initial time: 16 CPUs 0.0232598 s/step 0.269211 days/ns 167.305 MB memory ENERGY: 200 6268.1932 12353.3967 5039.1602 254.6920 -113546.5171 1179.5265 0.6122 0.0000 35122.5112 -53328.4252 307.7216 -88450.9363 -53138.8504 308.4552 -12321.2082 -326.1163 456166.2635 11.3041 17.8214 LDB: ============= START OF LOAD BALANCING ============== 49.6592 LDB: TIME 49.6603 LOAD: AVG 1.50631 MAX 1.53006 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.22785 LDB: TIME 49.6605 LOAD: AVG 1.50631 MAX 1.53006 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.22785 LDB: ============== END OF LOAD BALANCING =============== 49.662 SMD 300 -9.40327 -12.5743 5.64528 0 0 -18.779 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 300 -11011.9 -407.246 -321.343 -407.246 -11793.2 -180.747 -320.646 -182.322 -12900.2 GPRESSURE: 300 1302.14 -311.813 -116.66 -174.75 601.188 -261.235 -272.797 -205.518 -868.178 PRESSAVG: 300 552.299 -164.794 -128.591 -164.794 553.526 -59.7192 -128.948 -58.1047 -1036.23 GPRESSAVG: 300 560.051 -165.139 -132.688 -183.942 546.613 -61.8377 -127.536 -68.1989 -1030.46 Info: Initial time: 16 CPUs 0.0227733 s/step 0.26358 days/ns 167.445 MB memory ENERGY: 300 6344.7336 12176.9562 4994.6082 246.6031 -113690.3759 1406.0736 1.2714 0.0000 35170.8397 -53349.2900 308.1450 -88520.1298 -53164.5717 307.9064 -11901.7650 345.0510 454618.1189 23.1990 25.4024 LDB: ============= START OF LOAD BALANCING ============== 51.9377 LDB: TIME 51.9388 LOAD: AVG 1.50908 MAX 1.55136 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.23191 LDB: TIME 51.939 LOAD: AVG 1.50908 MAX 1.55136 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23191 LDB: ============== END OF LOAD BALANCING =============== 51.9405 SMD 400 -9.54094 -12.9864 5.5854 0 0 -14.6881 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 400 -12317.4 -580.977 -94.1862 -580.977 -11389.8 -404.511 -95.1118 -404.866 -12867.4 GPRESSURE: 400 362.402 -428.027 36.0068 -511.774 836.629 -258.023 -43.2393 -165.354 -752.236 PRESSAVG: 400 591.455 -167.362 -32.2357 -167.362 538.506 -42.4058 -29.6669 -47.1039 -1134.31 GPRESSAVG: 400 586.029 -172.263 -21.1817 -164.489 539.535 -43.9023 -29.4856 -33.2576 -1131.43 Info: Benchmark time: 16 CPUs 0.0227535 s/step 0.263351 days/ns 167.582 MB memory ENERGY: 400 6384.5494 12221.7425 5028.7720 244.6060 -113790.1830 1492.2845 1.2199 0.0000 34970.3832 -53446.6254 306.3887 -88417.0087 -53261.5933 308.1991 -12191.5196 148.9315 455295.3357 -1.4502 -1.9537 SMD 500 -9.34691 -13.3178 5.88575 0 0 -35.6251 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 500 -12066 -242.035 -136.543 -242.035 -11715.8 -156.118 -137.205 -147.745 -13637.9 GPRESSURE: 500 344.819 -165.011 29.5709 -109.559 794.56 -83.3434 43.8203 -198.25 -1308.62 PRESSAVG: 500 576.589 -195.409 -34.3184 -195.409 602.557 -23.4688 -34.8678 -17.7163 -1229.65 GPRESSAVG: 500 565.399 -193.073 -32.0199 -182.188 604.022 -16.6833 -40.6442 -18.7844 -1230.7 Info: Benchmark time: 16 CPUs 0.022891 s/step 0.264942 days/ns 167.727 MB memory ENERGY: 500 6345.2254 12260.5708 5074.7992 260.8120 -113518.9557 1222.5542 1.2609 0.0000 34919.5002 -53434.2329 305.9429 -88353.7332 -53252.4903 308.0415 -12473.2468 -56.4126 456589.0960 -16.8331 -20.4272 SMD 600 -9.69476 -13.4463 5.7398 0 0 -25.5546 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 600 -12304.8 -163.105 -185.586 -163.105 -12076.7 -307.699 -184.356 -308.653 -14141.5 GPRESSURE: 600 135.868 -95.8942 -239.498 -4.20673 31.4641 -88.8552 -8.08877 -310.972 -1845.07 PRESSAVG: 600 570.219 -163.845 -63.1642 -163.845 619.619 19.8783 -63.2745 21.0959 -1133.23 GPRESSAVG: 600 569.206 -179.244 -73.2455 -170.887 617.653 33.3072 -56.681 13.3416 -1134.04 Info: Benchmark time: 16 CPUs 0.0230349 s/step 0.266608 days/ns 167.727 MB memory ENERGY: 600 6508.1820 12204.7268 5003.6330 234.2512 -113530.3538 1022.3347 1.3203 0.0000 35187.4183 -53368.4875 308.2903 -88555.9057 -53189.6077 307.4854 -12841.0189 -559.2458 456783.0677 18.8694 17.6051 SMD 700 -9.89251 -13.0955 5.60809 0 0 -16.4731 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 700 -11484.5 -143.045 -59.4506 -143.045 -11368.6 27.5997 -64.0523 36.2389 -13586.5 GPRESSURE: 700 689.659 -19.0794 -2.84293 -18.7597 529.691 -177.334 -7.91198 -19.4037 -1598.38 PRESSAVG: 700 577.333 -183.59 -33.5705 -183.59 664.717 -12.6205 -36.7478 -9.4938 -1230.94 GPRESSAVG: 700 573.144 -171.599 -32.5946 -190.884 662.95 -19.4489 -43.1857 -8.1512 -1237.23 ENERGY: 700 6500.4463 12233.8699 5025.2928 252.1511 -113876.4335 1271.1314 1.9268 0.0000 35034.2456 -53557.3697 306.9483 -88591.6152 -53380.0455 308.8969 -12146.5384 -126.3417 455719.1024 3.7030 -0.3788 SMD 800 -9.95461 -12.7365 5.44941 0 0 -5.51702 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 800 -11542.5 -323.344 -138.863 -323.344 -11608.6 137.184 -141.983 150.671 -13212 GPRESSURE: 800 276.947 -297.023 78.8598 -232.001 658.373 31.0107 194.96 -244.587 -1055.17 PRESSAVG: 800 461.673 -298.124 -17.1703 -298.124 769.394 44.7988 -22.6285 56.3739 -1229.08 GPRESSAVG: 800 467.097 -289.232 -26.0513 -286.694 765.063 37.1106 -11.8437 60.681 -1227.49 ENERGY: 800 6403.3980 12159.3629 5008.1347 234.6429 -113700.1339 1227.9995 0.7599 0.0000 35056.9532 -53608.8827 307.1472 -88665.8359 -53424.6807 307.8872 -12121.0482 -39.9492 456307.3825 0.6609 1.5566 SMD 900 -9.95813 -12.7078 5.63519 0 0 -18.4948 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 900 -11552.7 -77.9447 -164.681 -77.9447 -11653.9 109.361 -178.086 126.94 -12930.4 GPRESSURE: 900 317.258 -251.386 7.06742 -154.977 697.427 15.3074 80.58 20.6558 -608.997 PRESSAVG: 900 432.201 -162.07 -23.3647 -162.07 715.332 94.9205 -29.6119 111.264 -1169.96 GPRESSAVG: 900 436.469 -166.33 -16.8062 -164.226 717.335 88.4119 -29.4845 110.315 -1167.16 ENERGY: 900 6424.2017 12136.4462 5062.2558 241.6526 -113864.5996 1437.0514 1.3243 0.0000 34996.4316 -53565.2358 306.6170 -88561.6675 -53383.2823 307.9694 -12045.6747 135.2292 455107.0776 -7.4741 -4.4515 SMD 1000 -10.0269 -12.7898 6.18175 0 0 -56.5384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1000 -10811.2 91.3847 298.815 91.3847 -11438.7 -67.261 277.399 -56.6428 -13151.9 GPRESSURE: 1000 867.842 1.14179 -92.0299 -4.13469 594.541 -152.833 80.7501 -187.308 -909.964 PRESSAVG: 1000 507.14 -117.739 -31.4558 -117.739 702.768 16.5967 -48.2647 31.7032 -1187.83 GPRESSAVG: 1000 504.533 -119.256 -26.818 -128.787 703.797 23.477 -63.9689 27.5453 -1178.94 TIMING: 1000 CPU: 23.6367, 0.0231288/step Wall: 23.6367, 0.0231288/step, 38.5416 hours remaining, 172.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 6355.3048 12224.5285 4996.2568 262.7449 -113839.8581 1316.4130 2.0289 0.0000 35133.3700 -53549.2112 307.8167 -88682.5812 -53367.0664 307.8664 -11800.5996 184.1397 454360.0195 7.3596 9.7969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES SMD 1100 -9.33588 -12.9241 6.49818 0 0 -78.5935 PRESSURE: 1100 -11693.3 -240.683 -110.523 -240.683 -11404.8 -58.0957 -126.405 -43.2213 -13237.2 GPRESSURE: 1100 696.748 -146.591 -59.5319 -222.009 916.608 64.1049 -118.569 -268.657 -905.398 PRESSAVG: 1100 616.835 -210.653 -47.0033 -210.653 563.899 -11.3704 -66.5537 0.894006 -1220.12 GPRESSAVG: 1100 631.031 -207.493 -49.9651 -204.449 558.152 -17.8544 -64.1514 10.7395 -1226.6 ENERGY: 1100 6319.1189 12309.6601 5053.6694 252.7579 -113745.8211 1335.4033 1.4194 0.0000 34894.7333 -53579.0588 305.7260 -88473.7921 -53385.9598 307.5370 -12111.7587 235.9859 454648.1426 -13.1285 -12.4731 SMD 1200 -9.41774 -12.8813 5.8317 0 0 -32.3564 PRESSURE: 1200 -11893.7 -374.714 -428.634 -374.714 -11823.2 -246.366 -444.171 -229.133 -13962.2 GPRESSURE: 1200 428.611 -237.962 -319.013 -97.4325 558.25 40.2263 -296.669 -135.682 -1522.48 PRESSAVG: 1200 553.594 -297.236 -97.8799 -297.236 652.198 18.3787 -111.485 35.8535 -1177.72 GPRESSAVG: 1200 553.361 -299.422 -93.355 -295.281 658.962 16.3683 -102.255 36.4885 -1181.52 ENERGY: 1200 6349.0152 12201.9802 4953.9924 259.4786 -113667.1766 1141.8236 2.2759 0.0000 35223.0436 -53535.5670 308.6024 -88758.6106 -53348.4840 307.8691 -12559.6969 -178.5397 455290.1924 9.3584 10.2676 SMD 1300 -9.1765 -13.1097 5.31788 -0 0 3.27373 PRESSURE: 1300 -11584.7 -76.7328 -70.8688 -76.7328 -11580.7 -103.419 -85.4365 -87.9561 -13136.3 GPRESSURE: 1300 910.01 -194.632 -130.995 91.399 567.345 -38.109 36.2004 -129.264 -1053.45 PRESSAVG: 1300 532.452 -228.884 -17.2729 -228.884 660.295 -2.486 -33.1321 15.6492 -1084.89 GPRESSAVG: 1300 529.145 -230.727 -25.0243 -216.544 660.26 1.51467 -38.1755 5.76748 -1092.52 ENERGY: 1300 6296.1700 12273.1949 5019.9178 245.2981 -113936.0604 1367.6678 1.1546 0.0000 35063.9854 -53668.6717 307.2088 -88732.6571 -53479.8328 308.0299 -12100.5704 141.3031 455797.6111 35.9535 32.2943 SMD 1400 -9.44308 -12.9002 5.38441 0 0 -1.418 PRESSURE: 1400 -11833.8 -223.607 -56.7921 -223.607 -11624 209.076 -60.4992 226.65 -13729.8 GPRESSURE: 1400 707.515 -177.188 -21.7122 -208.564 716.698 52.5709 8.3222 92.8007 -1620.64 PRESSAVG: 1400 589.091 -219.953 1.45877 -219.953 483.768 8.14555 -5.81722 25.8232 -1213.55 GPRESSAVG: 1400 585.213 -220.213 4.40773 -231.056 483.658 14.4601 -4.44364 28.2254 -1207.64 ENERGY: 1400 6374.4322 12168.6339 5057.6647 244.6640 -114017.8503 1544.1774 1.0347 0.0000 35024.8710 -53602.3724 306.8661 -88627.2434 -53419.8528 308.0970 -12395.8552 -65.4749 455541.8191 -46.8978 -46.2549 SMD 1500 -9.77016 -12.7635 5.39433 0 0 -2.17692 PRESSURE: 1500 -11417.5 36.0081 -332.484 36.0081 -11223.3 239.027 -343.143 262.823 -12954.5 GPRESSURE: 1500 1026.43 -64.7666 -207.902 -47.533 847.483 56.9213 -19.1083 -140.725 -804.764 PRESSAVG: 1500 577.405 -122.677 -60.9951 -122.677 581.547 16.8915 -67.4964 35.7179 -1232.7 GPRESSAVG: 1500 580.487 -125.319 -61.0466 -129.906 572.78 12.8195 -65.2585 39.1407 -1228.4 ENERGY: 1500 6361.1922 12112.5340 5055.6552 247.9148 -113897.1764 1575.2894 1.4756 0.0000 34925.7809 -53617.3343 305.9980 -88543.1152 -53441.5686 307.5159 -11865.0790 356.3823 456044.3713 -24.5845 -25.0448 SMD 1600 -10.0411 -12.7756 5.34043 0 0 1.49891 PRESSURE: 1600 -11540.5 -299.085 -512.156 -299.085 -12171.2 459.219 -515.125 469.226 -13342.6 GPRESSURE: 1600 572.533 -242.827 -219.369 -135.727 199.196 22.531 -123.144 11.8461 -1064.81 PRESSAVG: 1600 602.86 -155.643 -133.72 -155.643 542.144 68.2751 -142.155 87.2985 -1115.88 GPRESSAVG: 1600 592.818 -154.252 -128.865 -154.078 551.374 57.0234 -147.633 87.7763 -1118.88 ENERGY: 1600 6464.0524 12083.8142 5070.7357 232.1898 -113876.7314 1424.0354 0.2361 0.0000 35046.1428 -53555.5251 307.0525 -88601.6679 -53381.4722 307.5501 -12351.4187 -97.6936 455114.9436 9.7086 8.4361 SMD 1700 -9.9895 -13.1732 5.42948 0 0 -4.75775 PRESSURE: 1700 -11631.9 -264.749 -40.8707 -264.749 -11779.2 348.329 -36.4464 363.785 -13445.5 GPRESSURE: 1700 535.822 -274.221 -40.5539 -212.911 365.194 178.655 71.495 209.931 -907.659 PRESSAVG: 1700 569.087 -98.0663 -23.2233 -98.0663 457.624 5.44592 -21.2224 18.6177 -1118.31 GPRESSAVG: 1700 573.338 -88.623 -27.8445 -89.8927 457.761 16.34 -14.0933 24.3916 -1116.16 ENERGY: 1700 6438.7127 12163.5109 5030.6409 237.9096 -113680.1970 1398.5220 0.7268 0.0000 34846.5714 -53563.6027 305.3040 -88410.1740 -53377.2708 307.7446 -12285.5306 -2.2142 455132.7045 -30.5326 -28.3542 SMD 1800 -9.7376 -13.0778 5.34619 0 0 0.959166 PRESSURE: 1800 -11359.4 -278.702 -108.895 -278.702 -11442.2 -103.467 -106.811 -101.859 -12942.3 GPRESSURE: 1800 933.463 -113.334 -212.024 -135.684 828.919 -270.966 -83.2908 -27.8309 -868.795 PRESSAVG: 1800 698.033 -101.756 -14.9589 -101.756 556.911 53.9195 -14.0273 58.2391 -1217.39 GPRESSAVG: 1800 703.57 -104.793 -16.1269 -110.646 546.721 51.7115 -18.9899 52.0406 -1216.15 ENERGY: 1800 6302.5600 12176.4906 5015.9735 270.4150 -113725.7740 1450.8728 0.3166 0.0000 35070.3224 -53438.8231 307.2644 -88509.1455 -53251.7414 307.5446 -11914.6315 297.8623 455503.9412 12.5178 11.3789 SMD 1900 -9.58061 -12.5799 5.36125 0 0 -0.156287 PRESSURE: 1900 -11416.9 -150.846 -79.8594 -150.846 -12007.5 142.961 -73.7587 153.128 -13535.7 GPRESSURE: 1900 578.644 -46.957 95.4521 -40.8846 514.216 -58.635 176.838 64.6876 -1402.62 PRESSAVG: 1900 669.926 -78.2155 -21.4518 -78.2155 536.422 100.732 -17.4633 107.572 -1158.63 GPRESSAVG: 1900 655.96 -80.2208 -22.1116 -76.7895 544.621 102.145 -23.6479 106.7 -1162.07 ENERGY: 1900 6441.3065 12095.9232 5068.0811 242.9937 -114019.2296 1600.2491 0.6494 0.0000 35197.8298 -53372.1968 308.3815 -88570.0266 -53190.3600 308.8361 -12320.0304 -103.2529 455288.3659 15.9047 12.8375 SMD 2000 -10.0272 -12.8039 5.20704 0 0 10.4887 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2000 -11185.9 -212.938 -44.4783 -212.938 -11678.6 296.477 -37.8396 311.048 -13695.5 GPRESSURE: 2000 722.034 -341.921 5.88975 -210.151 545.46 151.611 112.408 165.413 -1379.79 PRESSAVG: 2000 729.113 -154.346 38.5526 -154.346 536.613 -8.43281 47.581 9.9673 -1263.89 GPRESSAVG: 2000 731.285 -157.046 41.3528 -159.054 540.675 -14.2807 59.8964 14.1918 -1255.47 TIMING: 2000 CPU: 46.6607, 0.023024/step Wall: 46.6607, 0.023024/step, 38.3606 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 6376.2803 12278.6185 5069.9738 250.1737 -113702.7061 1293.4197 1.0478 0.0000 34950.0672 -53483.1251 306.2108 -88433.1923 -53306.5263 308.2787 -12186.6557 -37.4319 455400.3008 0.6126 5.4963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES SMD 2100 -10.7912 -13.1457 5.27453 0 0 5.72985 PRESSURE: 2100 -11122.9 -29.5664 -118.628 -29.5664 -11696.6 35.7232 -118.048 55.3462 -12966.8 GPRESSURE: 2100 1017.37 -77.1428 -32.3231 -30.5295 619.374 -106.522 -177.476 -144.013 -1055.05 PRESSAVG: 2100 662.044 -170.303 62.1597 -170.303 428.722 39.8854 62.7526 55.8418 -1045.2 GPRESSAVG: 2100 672.665 -175.026 61.1887 -162.088 422.807 43.5552 54.3535 61.8295 -1049.07 ENERGY: 2100 6401.7997 12161.5442 5101.4839 266.9475 -113554.5428 1133.4422 1.0017 0.0000 35006.9022 -53481.4214 306.7087 -88488.3236 -53303.5339 308.1187 -11928.7601 193.8975 455152.2857 15.1873 15.4678 SMD 2200 -10.784 -13.1219 5.19185 0 0 11.4047 PRESSURE: 2200 -11742.7 -112.411 8.01125 -112.411 -12606.7 308.448 6.52761 323.042 -13560.8 GPRESSURE: 2200 317.874 -295.031 158.443 65.327 -112.888 213.943 156.51 252.13 -1522.57 PRESSAVG: 2200 660.061 -106.302 -14.5112 -106.302 423.23 77.4667 -16.158 91.0529 -1132.05 GPRESSAVG: 2200 656.402 -97.4301 -12.7305 -112.094 430.126 89.4436 -16.3574 79.2841 -1135.39 ENERGY: 2200 6387.7443 12215.4263 5130.6194 245.3605 -113660.9799 1214.4254 0.6352 0.0000 35016.0961 -53450.6727 306.7893 -88466.7688 -53268.7071 307.1236 -12636.7511 -439.1944 456207.7650 -16.2531 -16.2883 SMD 2300 -10.5612 -12.8445 5.06064 0 0 20.4521 PRESSURE: 2300 -11873.1 -519.465 -195.838 -519.465 -12002 -153.617 -197.989 -147.38 -13845.3 GPRESSURE: 2300 360.3 -476.835 -174.333 -477.618 268.814 82.0037 -135.336 174.015 -1480.77 PRESSAVG: 2300 595.477 -147.047 -5.48969 -147.047 529.546 67.6349 -6.7155 78.5795 -1050.85 GPRESSAVG: 2300 597.756 -153.389 -1.86916 -133.869 520.994 62.613 -10.7377 87.503 -1049.89 ENERGY: 2300 6351.3720 12176.8357 5077.4846 252.4038 -113662.6499 1261.9050 0.2950 0.0000 35019.8514 -53522.5025 306.8222 -88542.3539 -53339.4405 308.1442 -12573.4772 -283.8860 456152.6343 24.7246 22.9546 SMD 2400 -10.8499 -12.8744 5.58187 0 0 -15.8322 PRESSURE: 2400 -11398.6 -438.993 -393.376 -438.993 -11761 121.705 -405.369 129.964 -13581 GPRESSURE: 2400 686.971 -134.9 -122.843 -214.92 666.997 168.243 -224.842 185.515 -1193.15 PRESSAVG: 2400 649.563 -175.996 25.0331 -175.996 479.302 131.927 15.5187 138.051 -1142.37 GPRESSAVG: 2400 639.763 -177.43 31.6907 -183.785 486.596 125.015 15.628 124.919 -1144.73 ENERGY: 2400 6341.2023 12064.8935 5086.0043 258.2286 -113836.9935 1303.3072 1.0457 0.0000 35206.3624 -53575.9494 308.4563 -88782.3119 -53392.8214 307.4561 -12246.8592 53.6048 455712.8483 -4.5031 -6.1226 SMD 2500 -10.9226 -13.3884 5.91792 0 0 -39.2499 PRESSURE: 2500 -11268.2 -594.615 -388.824 -594.615 -11370.2 -122.423 -392.147 -114.729 -13425.3 GPRESSURE: 2500 676.607 -332.159 -213.323 -313.677 901.659 -123.767 -208.917 -96.1463 -1218.73 PRESSAVG: 2500 516.393 -182.976 32.1163 -182.976 679.646 100.582 22.6112 107.103 -1203.08 GPRESSAVG: 2500 522.298 -166.679 31.8382 -189.738 666.976 92.6368 28.1566 114.43 -1202.72 ENERGY: 2500 6299.8943 12250.0692 4997.0889 246.5867 -113627.6384 1202.8378 0.7150 0.0000 35104.1889 -53526.2577 307.5611 -88630.4465 -53339.7533 307.9919 -12021.2063 119.8468 455203.7030 -2.3484 -4.4816 SMD 2600 -11.2325 -13.5434 6.18227 0 0 -57.6862 PRESSURE: 2600 -11432.1 -289.578 -317.41 -289.578 -11426 112.497 -322.182 121.626 -13400.7 GPRESSURE: 2600 873.699 -172.299 -306.977 -27.342 947.65 4.43012 -167.222 18.9616 -1175.47 PRESSAVG: 2600 626.326 -108.885 58.287 -108.885 527.896 31.7757 52.2104 38.7847 -1144.58 GPRESSAVG: 2600 631.581 -117.101 43.4955 -101.775 530.487 34.4927 58.222 45.7277 -1140.03 ENERGY: 2600 6318.5936 12094.3073 5027.1594 250.7070 -114196.2139 1613.0797 0.4656 0.0000 35212.0817 -53679.8195 308.5064 -88891.9012 -53495.9188 307.6682 -12086.2249 215.2938 454849.2912 3.2147 7.3460 SMD 2700 -11.5394 -13.0554 5.5277 0 0 -12.2768 PRESSURE: 2700 -12028.9 -320.152 26.1932 -320.152 -11688.1 495.246 23.5461 499.622 -13647.5 GPRESSURE: 2700 376.205 -296.469 104.648 -280.109 404.475 252.826 130.941 143.041 -1434.18 PRESSAVG: 2700 583.897 -126.013 15.7008 -126.013 613.321 111.06 11.8987 114.951 -1162.03 GPRESSAVG: 2700 576.874 -128.601 17.7226 -126.6 622.371 120.404 -4.98205 109.574 -1160.76 ENERGY: 2700 6347.7636 12258.8754 5115.1277 249.6323 -113779.0732 1227.3264 0.9638 0.0000 35019.3643 -53560.0197 306.8179 -88579.3840 -53377.5961 307.6016 -12454.8295 -217.8331 455368.6538 11.7306 12.8266 SMD 2800 -11.0693 -13.0676 5.72012 0 0 -25.7157 PRESSURE: 2800 -12248 -229.507 -185.908 -229.507 -12181.6 393.359 -186.957 399.61 -13815.9 GPRESSURE: 2800 414.1 -81.0773 -27.3598 -92.4518 296.912 265.482 -69.7767 115.666 -1549.86 PRESSAVG: 2800 623.537 -145.526 -43.0192 -145.526 725.425 61.2334 -46.8016 68.5987 -1327.51 GPRESSAVG: 2800 627.692 -143.281 -35.629 -147.462 721.172 57.8913 -38.1627 67.1098 -1334.22 ENERGY: 2800 6391.5461 12233.2377 5075.4768 254.1066 -113793.2165 1281.8282 0.6504 0.0000 34988.7357 -53567.6350 306.5495 -88556.3707 -53378.8916 307.5568 -12748.5034 -279.6146 455381.6787 7.1514 4.8799 SMD 2900 -10.5962 -13.1393 5.9015 0 0 -38.387 PRESSURE: 2900 -12213.3 -123.509 321.811 -123.509 -12030.4 73.7691 318.018 77.159 -13230.1 GPRESSURE: 2900 372.247 -37.3161 170.22 -45.9209 365.159 -48.4671 95.1081 96.4789 -947.324 PRESSAVG: 2900 568.676 -92.7303 2.70345 -92.7303 586.384 -18.5181 -1.63094 -15.8527 -1184.86 GPRESSAVG: 2900 559.645 -83.4898 -5.05314 -93.6397 583.867 -13.1441 -4.91087 -9.50561 -1182.28 ENERGY: 2900 6438.8200 12097.8651 5077.0189 246.5874 -113692.6638 1239.8695 0.8250 0.0000 35139.5850 -53452.0927 307.8712 -88591.6777 -53267.1223 307.5898 -12491.2740 -69.9729 454919.5923 -9.9344 -12.9236 SMD 3000 -10.1664 -13.2241 5.57737 0 0 -15.9361 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3000 -12182 -199.175 -52.1444 -199.175 -12011.2 -16.8059 -60.0996 -10.1724 -13056.4 GPRESSURE: 3000 222.154 -200.381 44.4967 -23.6893 243.919 102.887 -109.413 42.0055 -1058.19 PRESSAVG: 3000 608.906 -144.173 43.6415 -144.173 580.02 86.4742 36.7355 88.4718 -1193.4 GPRESSAVG: 3000 607.158 -152.373 40.9684 -136.641 580.776 84.0329 41.5151 89.0364 -1191.95 TIMING: 3000 CPU: 69.5825, 0.0229218/step Wall: 69.5825, 0.0229218/step, 38.1839 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 6395.8981 12138.2469 5052.4749 241.9135 -113645.3453 1207.5153 1.0223 0.0000 35159.4204 -53448.8540 308.0450 -88608.2744 -53260.2737 308.0399 -12416.5333 -197.3731 454576.3104 -1.4924 -1.3378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES SMD 3100 -9.9442 -13.4766 5.36008 0 0 -0.9086 PRESSURE: 3100 -11651.8 -354.676 72.4421 -354.676 -11853.8 78.4379 64.6109 85.9935 -13232.8 GPRESSURE: 3100 642.014 -314.415 -0.610111 -131.076 353.532 84.9132 -27.2569 174.548 -1306.39 PRESSAVG: 3100 516.668 -124.745 11.2609 -124.745 591.391 55.7722 3.98528 62.5894 -1118.68 GPRESSAVG: 3100 523.128 -123.628 19.9823 -123.565 588.132 53.2709 13.9088 61.8384 -1121.36 ENERGY: 3100 6441.4637 12152.3410 5051.8355 253.8431 -113379.8683 966.9763 1.0971 0.0000 35042.8551 -53469.4565 307.0237 -88512.3117 -53285.1297 307.2869 -12246.1416 -103.6150 455150.5167 -3.5389 -3.3672 SMD 3200 -10.12 -12.9835 6.0874 0 0 -51.5114 PRESSURE: 3200 -12131.9 -415.784 -76.256 -415.784 -11956.6 -133.223 -82.9245 -116.769 -13127.5 GPRESSURE: 3200 272.646 -356.238 -144.722 -169.459 535.933 -21.8333 -92.0326 282.887 -1045.96 PRESSAVG: 3200 496.058 -109.382 132.931 -109.382 592.576 1.03187 124.109 13.6577 -1094.49 GPRESSAVG: 3200 496.496 -111.985 139.767 -105.104 604.789 15.5707 119.449 5.52797 -1091.84 ENERGY: 3200 6406.9313 12167.6834 5079.1599 242.0126 -113687.5554 1192.7105 0.8300 0.0000 35191.3806 -53406.8472 308.3250 -88598.2277 -53225.7390 308.5695 -12405.3382 -79.1281 454660.0844 -1.9505 3.1488 SMD 3300 -10.3779 -12.3721 6.23425 0 0 -61.7839 PRESSURE: 3300 -11725.9 81.2688 21.2353 81.2688 -11473.8 -62.85 17.8547 -47.1686 -13066.1 GPRESSURE: 3300 807.602 -95.6374 -94.8016 4.57573 1115.55 151.722 -78.1802 168.785 -631.058 PRESSAVG: 3300 410.894 -151.719 53.5828 -151.719 585.268 61.5448 52.4778 75.2494 -1058.41 GPRESSAVG: 3300 407.414 -148.778 39.825 -166.43 585.906 44.3087 54.4461 89.6529 -1061.27 ENERGY: 3300 6421.4700 12277.6027 5039.3278 254.6957 -113538.4511 1177.3048 1.0790 0.0000 35098.3113 -53268.6598 307.5096 -88366.9712 -53088.5158 308.3662 -12088.6185 430.6993 453997.3572 -20.7479 -22.6504 SMD 3400 -10.4388 -12.2081 6.15819 0 0 -56.569 PRESSURE: 3400 -12129.6 -185.798 31.1539 -185.798 -11142.1 95.32 36.6339 107.518 -13639.3 GPRESSURE: 3400 289.882 -242.256 79.3225 -169.85 842.976 191.951 159.52 164.682 -1410.75 PRESSAVG: 3400 519.599 -202.949 83.5893 -202.949 597.606 -15.271 85.5756 -2.16902 -999.94 GPRESSAVG: 3400 526.228 -212.339 95.3675 -196.572 585.806 -8.13591 74.8444 -12.5645 -990.067 ENERGY: 3400 6408.3070 12249.0324 5057.6690 252.1101 -113626.8492 1273.6599 0.9235 0.0000 35084.6198 -53300.5275 307.3896 -88385.1472 -53117.6493 308.4208 -12303.7117 -92.6316 454600.7886 39.0880 40.6558 SMD 3500 -10.1276 -12.6413 5.93896 0 0 -41.4069 PRESSURE: 3500 -11946 -80.7681 54.3758 -80.7681 -11176.2 34.7724 53.8896 48.0775 -13081 GPRESSURE: 3500 301.993 -108.007 42.482 32.2019 905.177 147.444 217.97 -18.781 -872.307 PRESSAVG: 3500 484.858 -124.291 112.514 -124.291 557.589 31.5171 115.278 44.709 -1120.49 GPRESSAVG: 3500 485.838 -124.327 104.016 -120.216 559.863 31.6686 137.69 33.1997 -1123.95 ENERGY: 3500 6429.5190 12170.5004 5056.1569 239.0551 -113345.7981 1014.2805 2.2715 0.0000 35164.1497 -53269.8651 308.0864 -88434.0148 -53084.4377 308.7776 -12067.7068 111.6210 454874.3184 -26.0126 -26.0823 SMD 3600 -9.97406 -12.9776 5.77925 0 0 -30.3798 PRESSURE: 3600 -12134 -413.911 41.6029 -413.911 -11202.2 -25.7844 41.4465 -10.2657 -13371.9 GPRESSURE: 3600 126.357 -352.889 39.9986 -373.82 973.42 -37.2241 134.445 23.6597 -1133.64 PRESSAVG: 3600 319.478 -142.734 133.235 -142.734 801.536 43.8507 133.964 59.9055 -1055.87 GPRESSAVG: 3600 305.671 -132.203 131.708 -156.743 808.6 40.7188 118.084 70.9425 -1056.64 ENERGY: 3600 6335.6870 12302.4217 5067.8004 267.6102 -113256.1870 997.4122 1.0908 0.0000 35042.9571 -53241.2075 307.0246 -88284.1646 -53056.7840 308.2179 -12236.0289 -11.2891 455934.4759 21.7161 19.2113 SMD 3700 -9.61872 -12.487 5.80088 0 0 -31.9521 PRESSURE: 3700 -11991.1 5.00324 241.58 5.00324 -11401.7 273.172 239.955 287.332 -13497.8 GPRESSURE: 3700 112.393 -137.561 351.243 -50.5879 661.307 111.491 105.929 68.2258 -1330.02 PRESSAVG: 3700 431.996 -118.757 147.968 -118.757 832.936 6.56539 147.487 21.5953 -1214.67 GPRESSAVG: 3700 446.565 -124.759 158.578 -114.161 827.989 19.1866 135.603 10.8183 -1221.07 ENERGY: 3700 6389.7565 12313.3644 5023.0200 250.0100 -113805.9366 1261.7328 0.6853 0.0000 35336.2214 -53231.1461 309.5940 -88567.3675 -53052.1975 308.7534 -12296.8798 -185.4397 455044.0050 16.7534 17.8271 SMD 3800 -9.69892 -12.5641 5.52407 0 0 -12.789 PRESSURE: 3800 -11875.2 -223.067 -50.0135 -223.067 -11786.2 97.9694 -52.012 125.929 -13328.1 GPRESSURE: 3800 396.816 -271.382 19.5394 -224.788 355.535 60.1742 -82.1673 159.181 -1218.78 PRESSAVG: 3800 407.689 -131.012 31.3017 -131.012 697.032 32.3148 28.5417 55.0043 -1115.22 GPRESSAVG: 3800 402.228 -128.225 21.7959 -127.988 698.448 21.5001 34.0944 63.306 -1117.57 ENERGY: 3800 6399.2170 12238.1641 5033.5482 249.9728 -113514.9972 1221.6359 1.7058 0.0000 35173.9729 -53196.7806 308.1725 -88370.7535 -53008.7453 308.6338 -12329.8093 -155.4778 456235.2861 -3.5009 -5.6331 SMD 3900 -9.88718 -13.0613 5.71498 0 0 -26.1228 PRESSURE: 3900 -11797.5 -290.484 -40.8237 -290.484 -11285.7 -314.504 -37.906 -292.219 -12632.3 GPRESSURE: 3900 561.333 -244.455 18.2233 -386.172 952.911 -298.708 40.3999 -269.992 -373.807 PRESSAVG: 3900 405.9 -167.135 87.7198 -167.135 603.643 -16.5807 88.153 9.11206 -1001.94 GPRESSAVG: 3900 402.131 -164.885 96.0868 -155.158 609.524 -18.1852 90.1909 11.0462 -998.089 ENERGY: 3900 6383.3325 12333.2760 5034.3317 243.1142 -113813.2787 1426.3089 1.1990 0.0000 35175.9426 -53215.7738 308.1897 -88391.7164 -53030.2668 308.5268 -11905.1781 380.1454 455117.7170 2.5337 4.5217 SMD 4000 -9.72286 -13.186 6.01073 0 0 -46.7406 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 4000 -12097.5 -30.644 162.062 -30.644 -11746.5 20.2402 162.359 37.4663 -13507.4 GPRESSURE: 4000 241.944 -120.269 -3.90959 -23.4634 344.923 -15.5882 121.194 25.6038 -1329.93 PRESSAVG: 4000 407.172 -68.9619 80.8797 -68.9619 571.395 -9.72972 84.1047 10.4654 -1087.26 GPRESSAVG: 4000 411.979 -76.0162 67.1206 -72.9678 576.312 -12.5344 91.1447 16.6228 -1090.57 TIMING: 4000 CPU: 92.6059, 0.0230234/step Wall: 92.6059, 0.0230234/step, 38.3468 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 6375.5351 12319.6299 5040.3301 245.0224 -113715.5548 1385.5797 1.1988 0.0000 35154.5305 -53193.7282 308.0021 -88348.2588 -53011.2696 309.0533 -12450.4585 -247.6888 455594.6573 -36.2298 -34.0924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES SMD 4100 -9.28883 -13.4891 5.4136 0 0 -5.32196 PRESSURE: 4100 -12564.9 150.806 34.0663 150.806 -10963.3 59.8503 37.9047 83.6072 -13260.6 GPRESSURE: 4100 -9.72981 11.3164 -99.1262 -34.3407 891.232 25.2245 8.72298 0.18015 -1009.34 PRESSAVG: 4100 355.513 -164.127 -7.99811 -164.127 738.123 -59.0566 -6.01572 -40.2678 -1029.76 GPRESSAVG: 4100 360.28 -151.688 0.339697 -170.008 721.6 -54.4843 -14.672 -41.1563 -1027.11 ENERGY: 4100 6451.7145 12432.3434 5091.4357 232.9719 -113604.9946 1210.8504 2.0239 0.0000 35116.7874 -53066.8675 307.6715 -88183.6549 -52891.2985 309.0185 -12262.9372 -42.6111 455160.1884 21.2935 18.2573 SMD 4200 -8.8959 -13.1749 5.42365 0 0 -6.0901 PRESSURE: 4200 -12404.7 91.3941 297.035 91.3941 -11871.2 18.2359 292.204 58.2451 -13254.2 GPRESSURE: 4200 109.559 23.4057 208.066 -36.8531 333.625 -96.9698 69.1624 114.349 -1189.86 PRESSAVG: 4200 358.706 -91.0159 56.726 -91.0159 723.012 -0.724287 56.4895 33.1758 -1012 GPRESSAVG: 4200 362.845 -95.0687 56.4535 -93.7637 729.213 8.34995 51.8511 27.3365 -1016.98 ENERGY: 4200 6392.7187 12369.4264 4979.4730 256.2831 -113573.6590 1231.0038 3.5908 0.0000 35264.2339 -53076.9293 308.9633 -88341.1633 -52885.3062 310.0271 -12510.0435 -248.8914 454855.3467 23.2404 25.0276 LDB: ============= START OF LOAD BALANCING ============== 141.612 LDB: ============== END OF LOAD BALANCING =============== 141.613 SMD 4300 -9.19947 -12.2679 5.50743 0 0 -11.9802 PRESSURE: 4300 -11419.8 114.677 80.2463 114.677 -11165.9 253.277 69.9628 283.482 -13094.5 GPRESSURE: 4300 817.02 77.8965 157.586 57.2535 859.324 120.086 218.209 181.799 -1104.8 PRESSAVG: 4300 471.673 -44.1065 85.4738 -44.1065 620.206 62.3488 76.8705 99.4646 -1234.85 GPRESSAVG: 4300 462.011 -42.8019 83.7576 -47.971 624.855 61.6429 79.2248 108.844 -1233.69 ENERGY: 4300 6298.7462 12366.8969 5072.3883 265.4635 -113510.6692 1185.1437 2.3847 0.0000 35256.3957 -53063.2502 308.8946 -88319.6459 -52873.7080 309.8309 -11893.3961 190.5161 455191.6259 -47.6554 -48.9421 LDB: ============= START OF LOAD BALANCING ============== 143.93 LDB: TIME 143.931 LOAD: AVG 1.51709 MAX 1.55783 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.23962 LDB: TIME 143.932 LOAD: AVG 1.51709 MAX 1.55783 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.23962 LDB: ============== END OF LOAD BALANCING =============== 143.933 SMD 4400 -9.73815 -12.2202 5.81448 0 0 -33.3836 PRESSURE: 4400 -11992.8 -578.903 -120.491 -578.903 -11376.3 -19.2965 -134.308 -0.235482 -13286.3 GPRESSURE: 4400 514.982 -357.237 -83.3766 -299.98 698.305 -45.4639 -51.0612 -212.121 -1123.95 PRESSAVG: 4400 392.564 -6.90822 64.9169 -6.90822 772.703 -33.6849 53.741 -12.066 -1077.45 GPRESSAVG: 4400 390.788 -4.1708 58.6251 -8.96533 766.872 -32.1306 57.7247 -18.2524 -1074.78 ENERGY: 4400 6367.3395 12401.9144 5040.6600 259.8109 -113717.3688 1314.7053 1.4101 0.0000 35200.8982 -53130.6303 308.4084 -88331.5285 -52942.7299 309.1055 -12218.4859 29.7807 453898.0161 29.2733 27.6278 SMD 4500 -9.43716 -12.9795 5.7473 0 0 -28.7854 PRESSURE: 4500 -11858.1 -426.846 362.11 -426.846 -11077.3 185.735 346.638 200.486 -12848.5 GPRESSURE: 4500 527.398 45.8656 202.809 -40.9903 1054.58 53.2243 293.676 259.208 -783.717 PRESSAVG: 4500 384.344 -222.123 93.7804 -222.123 750.741 -3.85843 79.9436 14.8137 -1188.2 GPRESSAVG: 4500 396.483 -228.07 97.1948 -197.181 749.95 -10.7367 81.3248 26.4405 -1187.51 ENERGY: 4500 6345.0639 12450.5727 4982.3823 247.3641 -113816.6057 1480.7451 2.1498 0.0000 35204.0937 -53104.2341 308.4364 -88308.3278 -52927.8096 309.5434 -11927.9910 266.0856 454193.7733 -17.7062 -13.6928 SMD 4600 -9.42308 -13.4205 5.46734 0 0 -9.40354 PRESSURE: 4600 -11676.7 -426.486 65.6735 -426.486 -11319 98.4171 53.3189 112.682 -12935.3 GPRESSURE: 4600 443.404 69.7225 -10.196 30.7709 1035.91 156.5 47.685 71.9257 -851.15 PRESSAVG: 4600 408.327 -167.766 25.769 -167.766 698.967 57.018 10.9191 71.4091 -1139.54 GPRESSAVG: 4600 402.825 -172.514 31.7608 -186.549 704.503 54.5 8.90082 62.2357 -1144.15 ENERGY: 4600 6309.3290 12235.9129 5052.3912 248.0793 -113439.4580 1162.4211 1.8914 0.0000 35258.5108 -53170.9222 308.9131 -88429.4330 -52984.7375 309.2426 -11976.9795 209.3870 454505.5703 -10.7482 -12.2737 SMD 4700 -9.95285 -13.3545 5.5995 0 0 -18.655 PRESSURE: 4700 -11357.2 -392.539 -3.30923 -392.539 -11571.6 -122.502 -6.96651 -94.6458 -13379 GPRESSURE: 4700 856.023 -232.438 19.9201 -186.511 608.335 16.5215 76.8481 -76.6898 -991.174 PRESSAVG: 4700 513.738 -176.739 126.599 -176.739 663.772 -46.925 118.524 -27.9988 -1119.8 GPRESSAVG: 4700 510.417 -173.941 119.25 -173.826 654.573 -55.0368 121.881 -30.0079 -1110.11 ENERGY: 4700 6396.0431 12362.9952 5074.0794 245.7035 -113487.8323 1063.4735 3.1275 0.0000 35197.6641 -53144.7460 308.3800 -88342.4101 -52963.6629 308.8634 -12102.6187 157.7280 454153.7736 19.2361 18.2932 SMD 4800 -9.68639 -12.3155 5.84733 0 0 -35.9435 PRESSURE: 4800 -12215.7 12.0449 269.685 12.0449 -11595.8 -220.88 273.136 -188.24 -13785.6 GPRESSURE: 4800 184.413 -9.2963 113.971 83.1016 479.001 39.0764 367.172 167.931 -1476.53 PRESSAVG: 4800 509.016 -110 121.967 -110 573.505 -99.0905 124.431 -68.7022 -1144.3 GPRESSAVG: 4800 511.729 -109.512 121.72 -112.154 572.786 -93.3874 124.154 -66.014 -1148.56 ENERGY: 4800 6422.6346 12260.2857 5089.5466 242.1439 -113458.2669 1030.4898 2.9287 0.0000 35245.0451 -53165.1924 308.7952 -88410.2375 -52977.3270 309.1365 -12532.3436 -271.0399 454617.3990 -20.5932 -21.3481 SMD 4900 -9.38897 -11.531 5.93784 0 0 -42.3017 PRESSURE: 4900 -11845.6 -16.909 -27.0461 -16.909 -12281.7 -227.592 -31.8539 -204.645 -13190.6 GPRESSURE: 4900 135.666 -118.984 -70.3975 -169.135 55.5494 11.0027 -124.574 -168.99 -1393.41 PRESSAVG: 4900 572.264 -86.548 50.0826 -86.548 496.786 -129.296 49.8188 -103.283 -1119.29 GPRESSAVG: 4900 572.977 -87.5165 55.5999 -89.4979 503.277 -132.02 42.6064 -103.749 -1119.07 ENERGY: 4900 6310.8712 12128.8458 5000.0275 236.4834 -113517.6962 1123.0298 2.4024 0.0000 35513.4567 -53202.5793 311.1468 -88716.0360 -53010.2418 309.8159 -12439.3055 -400.7308 454982.8772 -16.7479 -14.2716 SMD 5000 -9.01345 -12.0013 6.44786 0 0 -77.8065 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 5000 -11085.3 -32.8431 229.608 -32.8431 -11304.8 -285.089 229.554 -272.606 -13157.7 GPRESSURE: 5000 761.081 -93.9051 223.972 -88.9203 772.802 -374.9 122.99 -212.58 -901.323 PRESSAVG: 5000 533.587 -106.081 55.5676 -106.081 522.976 -176.415 53.1168 -160.57 -1088.1 GPRESSAVG: 5000 528.552 -111.978 51.5723 -103.804 518.573 -168.01 60.0255 -162.202 -1084.68 TIMING: 5000 CPU: 115.69, 0.023084/step Wall: 115.69, 0.023084/step, 38.4412 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 6349.3415 12347.4586 5043.7011 229.8455 -113353.0620 1147.5606 0.6289 0.0000 35079.0664 -53155.4594 307.3410 -88234.5258 -52971.2174 308.6030 -11849.2417 210.8532 454754.5146 -10.5114 -12.5181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES SMD 5100 -8.57223 -12.3505 6.52149 0 0 -82.9923 PRESSURE: 5100 -10884.2 -53.0259 -118.746 -53.0259 -11560.7 -152.604 -115.253 -155.299 -12992.7 GPRESSURE: 5100 1174.36 -164.968 -91.7149 63.3116 682.307 -135.132 -238.928 -221.249 -781.779 PRESSAVG: 5100 624.766 -62.2621 10.4316 -62.2621 479.395 -134.324 14.1443 -129.296 -1113.26 GPRESSAVG: 5100 631.406 -58.1839 18.9813 -61.1924 485.708 -128.541 17.2622 -131.139 -1107.89 ENERGY: 5100 6402.0654 12290.0666 5079.8074 252.3503 -113524.4357 1195.1724 0.4715 0.0000 35176.1553 -53128.3468 308.1916 -88304.5021 -52947.0206 308.3826 -11812.5580 358.2977 453936.1047 -3.0335 3.0751 SMD 5200 -8.21399 -12.434 6.07896 0 0 -52.3149 PRESSURE: 5200 -11904.3 -268.475 157.021 -268.475 -11827.7 -334.604 158.219 -341.555 -13566 GPRESSURE: 5200 445.94 -202.557 55.9226 -164.091 461.366 -184.562 102.207 -209.107 -1381.31 PRESSAVG: 5200 576.187 -138.349 -81.2008 -138.349 492.495 -82.6852 -80.9457 -87.8544 -1047.12 GPRESSAVG: 5200 576.197 -128.627 -88.4943 -141.06 490.909 -85.3832 -87.9995 -84.4347 -1051.07 ENERGY: 5200 6297.9924 12197.6860 5120.0638 278.5250 -113274.9208 1016.1399 0.4287 0.0000 35283.3347 -53080.7504 309.1306 -88364.0851 -52895.6842 309.3805 -12432.6713 -158.0005 454838.3135 7.1879 5.3468 SMD 5300 -8.69554 -11.96 5.50469 0 0 -12.4849 PRESSURE: 5300 -12076.4 -490.523 -169.114 -490.523 -12324.9 -349.459 -162.131 -350.095 -13387 GPRESSURE: 5300 314.281 -493.315 -23.015 -276.305 286.754 -210.767 135.906 -37.1665 -1268.26 PRESSAVG: 5300 640.49 -155.239 1.22643 -155.239 506.567 -67.8489 4.2125 -73.3275 -1088.66 GPRESSAVG: 5300 641.78 -153.329 3.74238 -153.246 502.834 -72.9488 12.3126 -72.3155 -1086.14 ENERGY: 5300 6445.3684 12271.8176 5125.3008 271.4275 -113449.6151 1044.4294 0.3923 0.0000 35301.7372 -52989.1419 309.2919 -88290.8792 -52804.4203 310.0635 -12596.1138 -222.4066 455070.0660 19.4644 19.4913 SMD 5400 -9.78035 -12.157 5.37242 0 0 -3.36428 PRESSURE: 5400 -11336.4 -429.604 -225.632 -429.604 -11332.6 -430.699 -221.821 -426.074 -13137.9 GPRESSURE: 5400 1090.89 -321.002 -55.5503 -328.062 965.249 -172.755 59.9293 -124.779 -795.355 PRESSAVG: 5400 544.576 -187.061 27.386 -187.061 532.432 -24.8104 33.8272 -21.8024 -1021.85 GPRESSAVG: 5400 549.079 -195.285 28.1845 -182.028 529.062 -14.358 25.6953 -21.2889 -1028.53 ENERGY: 5400 6386.4427 12381.6944 5013.9249 252.0283 -113747.1951 1338.4364 1.1003 0.0000 35434.3936 -52939.1745 310.4541 -88373.5680 -52757.2544 309.8749 -11935.6126 420.2603 455099.5147 18.3862 16.5368 SMD 5500 -10.7395 -12.7377 5.59666 0 0 -19.0135 PRESSURE: 5500 -11774.2 -453.321 -25.3368 -453.321 -11640.7 5.73295 -30.2139 14.1854 -13486.7 GPRESSURE: 5500 733.812 -278.962 17.8565 -118.225 551.918 69.4042 149.75 65.1769 -1373.79 PRESSAVG: 5500 588.579 -154.757 -82.3271 -154.757 476.32 -69.7119 -81.1026 -62.4303 -1112.97 GPRESSAVG: 5500 584.864 -147.114 -80.1252 -154.107 480.604 -85.2451 -70.7377 -65.5794 -1116.98 ENERGY: 5500 6444.4071 12296.3454 5133.9221 250.1284 -113557.2638 1168.3942 0.6788 0.0000 35277.8034 -52985.5843 309.0822 -88263.3877 -52793.3243 310.2178 -12300.5607 -29.3518 455355.1879 -16.0238 -17.1720 SMD 5600 -10.8111 -13.1939 5.64179 0 0 -22.2185 PRESSURE: 5600 -11462.4 -322.449 142.933 -322.449 -11781.5 47.1173 140.802 57.3226 -13533.2 GPRESSURE: 5600 727.55 -220.641 18.0775 -134.546 335.138 94.6368 -84.2505 168.172 -1473.73 PRESSAVG: 5600 611.055 -95.3263 -22.9218 -95.3263 576.253 56.9335 -23.673 64.3684 -1114.09 GPRESSAVG: 5600 601.728 -113.609 -25.5382 -104.857 573.306 62.1913 -43.6935 70.2646 -1107.72 ENERGY: 5600 6378.6260 12206.5443 5096.9912 240.5892 -113481.5723 1170.8871 0.5557 0.0000 35339.4466 -53047.9322 309.6223 -88387.3788 -52859.5612 310.3033 -12259.0047 -137.0145 454377.6202 24.4067 22.4367 SMD 5700 -10.5405 -13.1797 5.36048 0 0 -2.74334 PRESSURE: 5700 -11690.1 -358.276 -136.172 -358.276 -12052.9 253.194 -147.977 267.97 -13504 GPRESSURE: 5700 489.873 -233.825 -140.748 -242.537 107.644 40.3252 -53.7552 187.382 -1728.59 PRESSAVG: 5700 582.262 -45.6004 -12.3911 -45.6004 626.473 43.6469 -20.1194 55.8745 -1163.87 GPRESSAVG: 5700 580.041 -30.6787 -9.09393 -34.9149 635.514 37.0227 -19.7851 50.2934 -1169.67 ENERGY: 5700 6424.5144 12409.6717 5116.1911 233.4530 -113409.6482 1043.1551 1.3742 0.0000 35140.2194 -53041.0692 307.8767 -88181.2886 -52857.7511 309.8330 -12415.6673 -377.0236 455797.4807 14.9568 15.2955 SMD 5800 -10.5463 -13.4234 5.19308 0 0 8.81854 PRESSURE: 5800 -10985.6 69.2017 -381.272 69.2017 -11272.3 148.548 -392.838 165.908 -13409.7 GPRESSURE: 5800 1193.16 29.1697 -102.982 -3.42554 591.719 5.39813 -132.818 81.1244 -1229.96 PRESSAVG: 5800 572.901 -88.9515 -119.114 -88.9515 618.826 1.60277 -132.567 19.5834 -1223.9 GPRESSAVG: 5800 586.708 -95.8588 -131.69 -95.4764 610.114 9.47711 -118.71 16.5367 -1220.27 ENERGY: 5800 6311.9413 12314.0804 5099.6740 258.6390 -113595.8938 1230.5895 1.8262 0.0000 35309.6173 -53069.5261 309.3609 -88379.1434 -52883.7936 309.7928 -11889.2127 184.9727 455999.4705 -10.7247 -7.8144 SMD 5900 -10.1351 -13.2099 5.1002 0 0 15.2019 PRESSURE: 5900 -11538.6 -156.717 -623.058 -156.717 -10976.9 469.56 -624.426 489.207 -13677.7 GPRESSURE: 5900 708.128 73.6329 -395.916 -78.4332 942.695 48.6292 -380.498 348.539 -973.373 PRESSAVG: 5900 633.377 -95.0514 -132.217 -95.0514 757.025 22.9753 -134.762 43.0051 -1369.78 GPRESSAVG: 5900 622.396 -86.8806 -116.634 -91.2697 762.434 14.9661 -135.832 44.4702 -1360.25 ENERGY: 5900 6390.5539 12340.6412 5018.5648 247.3323 -113798.9554 1446.3392 1.4800 0.0000 35304.6179 -53049.4263 309.3171 -88354.0441 -52861.8370 309.5028 -12064.3850 225.8164 455825.4435 6.8732 8.1943 SMD 6000 -9.91533 -13.353 5.25355 0 0 4.47809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 6000 -12376.2 -389.985 -194.025 -389.985 -11730.3 118.936 -189.49 126.938 -13737.5 GPRESSURE: 6000 -131.803 -500.546 -90.1721 -161.139 153.719 -112.906 -28.6752 -17.4503 -1511.07 PRESSAVG: 6000 559.478 -81.9368 -38.8002 -81.9368 642.868 114.591 -38.9072 126.938 -1203.55 GPRESSAVG: 6000 562.074 -86.03 -58.425 -82.9279 645.097 121.391 -26.0733 127.861 -1201.08 TIMING: 6000 CPU: 138.917, 0.0232274/step Wall: 138.917, 0.0232274/step, 38.6737 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 6435.4730 12353.8231 5061.2068 243.2280 -113298.7942 1030.5902 1.1015 0.0000 35156.3894 -53016.9822 308.0184 -88173.3716 -52821.9165 309.8465 -12614.6786 -496.3839 456634.1825 -0.4010 2.0316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES SMD 6100 -10.2007 -13.1933 5.02839 0 0 20.0522 PRESSURE: 6100 -11542.2 -205.906 -90.6557 -205.906 -11142.5 -133.491 -85.0048 -121.19 -13053.2 GPRESSURE: 6100 870.329 -266.943 77.9564 40.8276 1001.72 -94.4121 -240.597 -118.616 -974.092 PRESSAVG: 6100 500.524 -70.48 38.2513 -70.48 661.442 -47.3545 42.1536 -38.3924 -1171.53 GPRESSAVG: 6100 507.319 -80.233 47.8898 -71.8969 671.003 -38.0696 25.4488 -46.4945 -1183.72 ENERGY: 6100 6458.2462 12227.5338 4979.2619 266.5428 -113582.6166 1277.1656 2.2074 0.0000 35324.3443 -53047.3147 309.4899 -88371.6589 -52854.1165 309.3741 -11912.6155 299.3190 455331.6183 -3.1892 -1.7989 SMD 6200 -10.0494 -13.1194 5.25293 0 0 4.38204 PRESSURE: 6200 -11950.5 -587.68 107.955 -587.68 -11679.5 -77.2096 112.647 -66.2727 -13622.4 GPRESSURE: 6200 554.639 -349.84 95.0597 -514.311 646.017 -45.88 116.559 -12.9444 -1238.86 PRESSAVG: 6200 470.436 -191.566 39.9094 -191.566 655.76 73.7953 47.3041 82.6152 -1180.07 GPRESSAVG: 6200 468.14 -175.424 43.5082 -186.064 647.49 68.083 50.8406 93.3536 -1171.49 ENERGY: 6200 6437.7007 12303.7558 5043.5741 269.1503 -113631.0027 1270.2028 0.9297 0.0000 35330.9720 -52974.7172 309.5480 -88305.6892 -52787.2152 309.1269 -12417.4588 -12.7343 455237.4421 -17.9588 -18.6193 SMD 6300 -10.2298 -13.2636 5.1757 0 0 9.67824 PRESSURE: 6300 -11678.2 -262.044 78.1591 -262.044 -11863.6 -146.083 85.8148 -131.215 -13339.6 GPRESSURE: 6300 665.687 -62.1427 26.6092 -312.081 513.438 37.256 -38.0826 -27.1402 -978.91 PRESSAVG: 6300 543.311 -205.319 -12.1386 -205.319 633.337 6.42138 -10.9534 21.077 -1110.01 GPRESSAVG: 6300 537.851 -220.56 -14.4887 -197.869 627.918 -0.937122 -13.2122 24.1303 -1106.55 ENERGY: 6300 6349.5339 12477.1852 5025.4103 248.5729 -113451.1674 1137.4815 0.7047 0.0000 35178.9005 -53033.3784 308.2156 -88212.2789 -52848.2938 309.6392 -12293.8290 66.7384 455257.9456 22.2140 19.7394 SMD 6400 -9.7608 -13.0193 5.00619 0 0 21.3865 PRESSURE: 6400 -11766 -165.426 -373.599 -165.426 -11351.2 131.84 -377.112 145.579 -13581.8 GPRESSURE: 6400 536.939 -6.23417 -163.914 -58.5572 1033.47 56.016 -80.5572 176.175 -1128.61 PRESSAVG: 6400 485.082 -71.3543 -12.0102 -71.3543 566.537 165.153 -8.68503 179.573 -1084.58 GPRESSAVG: 6400 492.084 -61.922 -13.2487 -80.8625 570.495 170.498 -0.34095 166.408 -1092.28 ENERGY: 6400 6465.4740 12300.7921 5015.5495 258.2717 -113617.9678 1407.5546 0.8542 0.0000 35236.3490 -52933.1226 308.7190 -88169.4717 -52750.0408 309.8182 -12232.9958 147.2677 454861.9256 -10.9859 -9.9006 SMD 6500 -8.9543 -12.7446 5.05785 -0 0 17.7274 PRESSURE: 6500 -12263.4 -87.2359 -591.686 -87.2359 -11971.7 98.0487 -588.413 105.966 -14147.7 GPRESSURE: 6500 140.56 -26.9448 -406.689 -1.85453 434.269 177.813 -116.893 136.522 -1653.27 PRESSAVG: 6500 589.646 -35.6381 -70.3116 -35.6381 651.942 -14.9886 -71.138 -4.47389 -1186.48 GPRESSAVG: 6500 582.927 -30.5741 -74.8668 -42.2049 643.627 -11.6761 -66.6977 10.2341 -1181.69 ENERGY: 6500 6479.6644 12343.4585 5070.2787 237.1722 -113302.9039 1077.6064 0.7956 0.0000 35223.5367 -52870.3914 308.6067 -88093.9281 -52690.4620 310.2051 -12794.2612 -359.4806 456197.8844 18.3701 14.9563 SMD 6600 -9.05198 -12.6754 5.57036 0 0 -17.9508 PRESSURE: 6600 -11183.6 -139.421 -186.237 -139.421 -11519.5 382.161 -181.605 400.245 -12949 GPRESSURE: 6600 741.941 -13.6289 -144.821 -131.107 586.384 81.9475 -182.725 293.152 -792.974 PRESSAVG: 6600 508.572 -185.373 -58.833 -185.373 610.354 -36.3894 -55.1723 -21.3699 -1114.71 GPRESSAVG: 6600 509.781 -194.139 -54.0587 -177.35 612.422 -37.1383 -61.5198 -40.0117 -1124.36 ENERGY: 6600 6429.9301 12305.0126 5089.8820 247.8693 -113874.0338 1492.0381 1.0580 0.0000 35405.2294 -52903.0142 310.1986 -88308.2436 -52720.9975 310.6346 -11884.0287 178.4503 454965.0144 1.4063 -0.7179 SMD 6700 -9.81712 -12.588 5.87669 0 0 -39.3033 PRESSURE: 6700 -11182.1 -420.294 -132.208 -420.294 -11647.3 133.535 -125.576 138.916 -13318.3 GPRESSURE: 6700 474.163 -319.839 -107.749 -287.121 322.814 -131.751 -79.8948 190.577 -1277.75 PRESSAVG: 6700 555.933 -131.873 -111.349 -131.873 565.627 101.545 -104.061 115.209 -1150.53 GPRESSAVG: 6700 565.046 -136.766 -114.658 -133.381 565.56 91.7667 -103.705 115.683 -1152.49 ENERGY: 6700 6474.5325 12311.5884 5062.2927 254.1454 -113485.2078 1184.0354 0.7228 0.0000 35209.0344 -52988.8564 308.4797 -88197.8907 -52806.0343 309.4070 -12049.2558 -160.2581 456163.5729 -9.6563 -7.2941 SMD 6800 -9.90967 -13.1479 5.16346 0 0 10.1817 PRESSURE: 6800 -11809.8 -266.966 -281.182 -266.966 -11781.1 254.916 -277.915 266.466 -13377.1 GPRESSURE: 6800 324.385 7.47479 -208.743 -12.1085 470.774 270.148 -248.914 91.8052 -1466.15 PRESSAVG: 6800 551.342 -71.0357 -110.396 -71.0357 587.963 61.8931 -109.323 69.5746 -1094.73 GPRESSAVG: 6800 547.358 -64.0255 -112.955 -71.7322 596.595 73.8062 -110.882 76.7787 -1085.88 ENERGY: 6800 6503.6447 12175.0244 5135.7534 238.9657 -113597.8864 1336.5017 1.1939 0.0000 35188.8473 -53017.9554 308.3028 -88206.8027 -52835.7045 309.2216 -12322.6685 -223.6625 456790.1456 14.8570 19.3594 SMD 6900 -10.0336 -13.7209 5.14787 0 0 11.1954 PRESSURE: 6900 -11595.8 -285.542 266.693 -285.542 -11458.1 12.9663 273.788 27.3895 -13308.7 GPRESSURE: 6900 568.316 -164.899 211.597 -78.7791 516.905 99.5757 183.65 1.52732 -1441.36 PRESSAVG: 6900 596.215 -189.661 -76.8417 -189.661 582.724 14.851 -70.3613 27.119 -1174.12 GPRESSAVG: 6900 597.37 -189.262 -75.9988 -189.278 572.711 11.7735 -59.0706 33.4745 -1174.96 ENERGY: 6900 6487.1478 12317.7042 5134.3572 237.4469 -113570.2605 1070.8962 2.6249 0.0000 35253.3083 -53066.7751 308.8676 -88320.0834 -52876.9956 309.3209 -12120.8821 -118.7140 456602.8302 1.6061 -1.6271 SMD 7000 -10.1459 -14.1307 5.33486 0 0 -1.8662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 7000 -11505 -96.3976 -24.9056 -96.3976 -11746.5 55.4207 -23.4981 54.5872 -12921 GPRESSURE: 7000 729.395 -94.7523 -35.2963 -54.591 420.644 -41.9042 173.675 60.6753 -916.541 PRESSAVG: 7000 630.609 -93.3569 -51.9771 -93.3569 557.8 -23.0163 -50.1491 -13.5248 -1185 GPRESSAVG: 7000 640.496 -100.739 -51.1457 -96.6507 565.995 -26.4584 -64.3021 -14.782 -1191.91 TIMING: 7000 CPU: 162.172, 0.0232545/step Wall: 162.172, 0.0232545/step, 38.7123 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 6486.1754 12331.3296 5083.8638 250.4034 -113771.2984 1343.1034 1.3004 0.0000 35136.5280 -53138.5944 307.8444 -88275.1224 -52958.2079 309.4815 -12057.5284 77.8328 455493.9829 1.1370 4.8598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES SMD 7100 -10.7676 -14.1055 5.20628 0 0 6.99823 PRESSURE: 7100 -11764.8 -251.702 20.4308 -251.702 -12456.6 -174.274 19.8309 -162.91 -13407.4 GPRESSURE: 7100 528.532 -126.128 68.2735 -30.217 74.3267 -245.505 -26.6342 -43.1884 -1217.24 PRESSAVG: 7100 629.183 -143.596 54.0458 -143.596 420.104 -17.404 54.2987 -12.5135 -1072.93 GPRESSAVG: 7100 624.274 -140.222 53.1526 -142.319 416.074 -23.844 55.4423 -7.00928 -1056.11 ENERGY: 7100 6519.2791 12217.7732 5104.8878 260.1382 -113633.1030 1183.6044 1.6577 0.0000 35269.8598 -53075.9028 309.0126 -88345.7627 -52891.8392 309.1549 -12542.9560 -204.7937 455644.1990 -7.8812 -5.2546 SMD 7200 -10.1662 -13.7942 6.21337 0 0 -63.0429 PRESSURE: 7200 -11659.7 86.632 -29.4748 86.632 -12216 -40.6004 -20.7409 -31.4848 -13359.2 GPRESSURE: 7200 636.596 13.3713 34.4421 -26.3119 355.34 -65.0601 -78.4642 18.0493 -1149.25 PRESSAVG: 7200 614.016 -114.2 25.0846 -114.2 478.34 53.0254 29.985 63.8553 -1073.8 GPRESSAVG: 7200 615.47 -116.434 29.1708 -108.527 483.225 68.2608 34.1307 43.977 -1084.86 ENERGY: 7200 6370.4430 12365.6690 5066.2128 248.7272 -113800.4909 1282.4028 1.2692 0.0000 35377.8218 -53087.9450 309.9585 -88465.7668 -52891.6565 309.5768 -12411.6346 -52.4381 455907.8880 6.1862 4.6108 SMD 7300 -10.3699 -13.35 6.24736 0 0 -65.4745 PRESSURE: 7300 -11840 -200.2 48.4219 -200.2 -11840.2 12.0925 47.9052 16.2506 -13415.3 GPRESSURE: 7300 511.833 -323.052 52.8957 -241.494 660.808 -220.172 -130.249 -37.2946 -1078.63 PRESSAVG: 7300 610.923 -162.708 35.9288 -162.708 520.236 44.8176 39.7487 49.7994 -1122.35 GPRESSAVG: 7300 602.256 -157.255 41.2878 -167.889 516.73 30.025 31.1113 56.3197 -1123.77 ENERGY: 7300 6451.1858 12430.6937 5103.3487 241.7486 -113534.3952 1239.0061 0.8653 0.0000 35006.0183 -53061.5287 306.7010 -88067.5470 -52880.1511 309.0226 -12365.1460 31.3368 456159.1729 2.9353 -1.5944 SMD 7400 -9.9194 -13.3565 5.81276 0 0 -35.348 PRESSURE: 7400 -11200.3 -293.092 112.341 -293.092 -10910.5 -213.119 110.936 -204.841 -12748.8 GPRESSURE: 7400 1069.15 -491.006 188.417 -434.888 1226.52 -157.261 106.726 -54.0489 -509.237 PRESSAVG: 7400 581.02 -264.483 21.8513 -264.483 555.407 37.0138 22.6465 43.9639 -1086.08 GPRESSAVG: 7400 585.961 -272.899 6.75572 -256.581 547.536 45.2375 28.9352 43.7476 -1079.65 ENERGY: 7400 6330.4137 12341.6850 5096.2143 250.8898 -113775.7541 1506.1862 1.6510 0.0000 35254.2208 -52994.4933 308.8756 -88248.7141 -52809.4883 308.5335 -11619.8250 595.4770 455577.4983 16.7831 17.9499 SMD 7500 -9.79242 -13.1392 5.67008 0 0 -25.5041 PRESSURE: 7500 -11428.1 -14.8845 -53.4001 -14.8845 -11537 89.815 -54.6373 98.4032 -13019.9 GPRESSURE: 7500 875.233 -71.6972 -158.781 -193.457 613.939 69.0074 -101.354 57.7779 -804.91 PRESSAVG: 7500 566.8 -185.044 38.3855 -185.044 445.067 -47.7933 37.3447 -38.2173 -1052.04 GPRESSAVG: 7500 562.039 -179.615 53.4174 -189.06 460.015 -41.4437 37.3887 -37.1199 -1052.66 ENERGY: 7500 6394.0889 12295.4753 5072.0484 247.2311 -113677.2414 1364.9094 0.8560 0.0000 35296.6096 -53006.0227 309.2469 -88302.6323 -52818.8863 308.8769 -11994.9553 228.0871 455589.8475 -13.3921 -10.2032 SMD 7600 -9.86199 -13.0162 5.91534 0 0 -42.6145 PRESSURE: 7600 -12045.6 -261.703 12.9574 -261.703 -12346.3 90.4058 8.79799 95.8848 -13413.9 GPRESSURE: 7600 34.2579 13.0258 -31.5434 -98.4311 155.512 188.088 -113.695 36.5348 -1265.08 PRESSAVG: 7600 695.754 -125.868 30.2992 -125.868 407.955 15.489 28.587 21.3893 -1034.48 GPRESSAVG: 7600 693.34 -114.76 20.2994 -132.318 409.899 3.95849 28.1245 34.2053 -1035.29 ENERGY: 7600 6484.2912 12197.9548 5081.3928 256.4631 -113204.0464 925.5971 0.4546 0.0000 35370.6600 -52887.2327 309.8957 -88257.8927 -52700.9624 309.4246 -12601.9205 -358.4372 456700.9527 23.0761 22.6500 SMD 7700 -9.69075 -13.017 6.07228 0 0 -53.5881 PRESSURE: 7700 -10887.1 -394.679 135.105 -394.679 -11725.2 -20.8127 125.249 -9.19136 -13101.2 GPRESSURE: 7700 976.112 -343.005 86.2788 -139.862 814.491 107.285 135.158 55.8092 -916.537 PRESSAVG: 7700 738.162 -225 -26.1205 -225 501.784 67.2143 -34.2155 77.4674 -1075.87 GPRESSAVG: 7700 736.718 -223.635 -20.7593 -219.537 498.425 69.5233 -29.6919 67.2006 -1078.17 ENERGY: 7700 6425.7221 12291.1908 5063.7490 231.8260 -113574.7552 1233.9350 0.9749 0.0000 35312.1083 -53015.2493 309.3827 -88327.3576 -52826.0081 309.1690 -11904.4937 291.3555 455704.6081 54.6917 52.3244 SMD 7800 -9.75654 -12.8287 6.13291 0 0 -57.8698 PRESSURE: 7800 -11524.7 -200.276 232.654 -200.276 -11740.3 -37.6438 231.24 -34.1214 -13846.6 GPRESSURE: 7800 478.052 28.4376 153.564 -229.932 440.553 217.9 -11.099 -166.579 -1453.85 PRESSAVG: 7800 561.973 -86.161 105.029 -86.161 506.173 14.9547 101.017 22.3167 -1131 GPRESSAVG: 7800 567.911 -95.4856 100.444 -85.175 498.156 12.0308 96.9259 24.0349 -1123.91 ENERGY: 7800 6412.1118 12415.8639 5084.5574 252.8421 -113435.1510 1200.7256 0.4111 0.0000 34976.7288 -53091.9104 306.4443 -88068.6392 -52907.1126 309.2394 -12370.5411 -178.4139 456139.8172 -20.9511 -19.2809 SMD 7900 -9.59134 -12.3493 6.56982 0 0 -88.295 PRESSURE: 7900 -11474.2 -98.6831 465.478 -98.6831 -11773.5 221.555 463.143 231.706 -13652.1 GPRESSURE: 7900 926.861 -113.421 385.844 -94.4857 399.008 303.12 203.412 271.167 -1413.05 PRESSAVG: 7900 643.259 -162.523 74.86 -162.523 501.62 30.633 73.1865 36.7361 -1137.35 GPRESSAVG: 7900 640.702 -161.801 70.2946 -165.126 504.649 32.6248 71.2145 41.1456 -1139.06 ENERGY: 7900 6417.9528 12210.0476 4983.3778 246.9794 -113351.2715 1108.3865 0.6003 0.0000 35296.8425 -53087.0846 309.2490 -88383.9271 -52898.9946 308.8544 -12299.9153 -29.0599 457448.4859 2.5093 2.0977 SMD 8000 -9.2135 -12.0407 6.25317 0 0 -66.3642 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 8000 -11851 -502.067 83.2055 -502.067 -11765 -225.826 82.2041 -208.692 -13582.8 GPRESSURE: 8000 206.049 -378.597 173.264 -314.326 215.6 -108.732 -5.74269 -110.502 -1302.67 PRESSAVG: 8000 661.48 -85.379 141.23 -85.379 551.387 59.4022 141.438 72.34 -1155.75 GPRESSAVG: 8000 661.148 -92.977 141.262 -84.9432 543.526 75.8364 148.735 70.1566 -1157.66 TIMING: 8000 CPU: 185.39, 0.0232178/step Wall: 185.39, 0.0232178/step, 38.6448 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 6476.9838 12184.6301 5093.1511 261.4768 -113526.7244 1199.7278 0.7584 0.0000 35224.0883 -53085.9082 308.6116 -88309.9965 -52901.6619 309.0834 -12399.5891 -293.6739 456638.7292 19.0401 15.6717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES SMD 8100 -9.14543 -11.7886 6.1976 0 0 -62.5727 PRESSURE: 8100 -11632.1 293.504 122.837 293.504 -11557.2 7.91267 123.624 19.0278 -12939.3 GPRESSURE: 8100 688.942 67.7851 253.853 35.9701 694.369 57.1933 300.247 -31.8779 -780.055 PRESSAVG: 8100 507.625 -71.8044 86.6654 -71.8044 600.707 12.58 87.3558 23.5501 -1176.08 GPRESSAVG: 8100 514.94 -72.2057 97.4286 -80.2745 598.028 -1.84346 87.1628 15.348 -1173.86 ENERGY: 8100 6439.5949 12202.2387 5067.5985 261.1957 -113786.5645 1521.5137 0.6348 0.0000 35272.8284 -53020.9598 309.0386 -88293.7882 -52838.2918 309.4383 -12042.8613 201.0855 454992.8293 -22.5831 -20.2975 SMD 8200 -9.48388 -11.8475 5.55145 0 0 -17.7485 PRESSURE: 8200 -11459.9 -58.1384 203.841 -58.1384 -11151.8 218.231 205.031 237.38 -13456.9 GPRESSURE: 8200 951.208 -153.184 336.125 -253.391 976.577 248.336 260.163 312.416 -1294.96 PRESSAVG: 8200 574.36 -92.7472 100.857 -92.7472 715.184 30.6928 103.808 47.8982 -1248.53 GPRESSAVG: 8200 570.262 -84.8308 94.7802 -82.8115 721.804 34.4922 113.42 61.7897 -1248.2 ENERGY: 8200 6369.6831 12340.3170 5028.8113 256.0480 -113538.4932 1157.1813 2.2186 0.0000 35235.7411 -53148.4927 308.7136 -88384.2339 -52966.6226 309.2053 -12022.8935 210.9403 455949.0648 13.6715 14.6223 LDB: ============= START OF LOAD BALANCING ============== 234.325 LDB: ============== END OF LOAD BALANCING =============== 234.325 SMD 8300 -9.5947 -12.2767 5.55916 0 0 -18.3537 PRESSURE: 8300 -11221.1 -120.522 253.906 -120.522 -11359 310.019 255.224 328.648 -13623.3 GPRESSURE: 8300 949.604 -101.167 128.728 -314.842 969.486 196.422 119.529 291.927 -1247.88 PRESSAVG: 8300 537.485 -180.695 223.503 -180.695 708.292 134.372 223.59 149.453 -1239.24 GPRESSAVG: 8300 535.449 -189.006 227.998 -185.342 709.085 135.86 201.671 143.53 -1236.25 ENERGY: 8300 6421.5447 12177.6900 5026.6017 246.9982 -113903.8890 1548.8137 1.1387 0.0000 35239.2499 -53241.8520 308.7444 -88481.1020 -53057.4974 308.9231 -12067.7646 223.7360 455604.1699 2.1774 2.7628 LDB: ============= START OF LOAD BALANCING ============== 236.633 LDB: TIME 236.634 LOAD: AVG 1.53195 MAX 1.58572 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25292 LDB: TIME 236.634 LOAD: AVG 1.53195 MAX 1.58572 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25292 LDB: ============== END OF LOAD BALANCING =============== 236.636 SMD 8400 -10.1721 -12.9481 6.06503 0 0 -53.5703 PRESSURE: 8400 -11083 -80.4924 21.4771 -80.4924 -11275.3 140.92 22.1054 149.023 -14021.5 GPRESSURE: 8400 912.071 -256.113 106.549 -149.123 769.051 -51.5443 54.6802 160.181 -1692.99 PRESSAVG: 8400 679.481 -99.0432 118.754 -99.0432 725.501 77.8562 122.213 90.8776 -1371.58 GPRESSAVG: 8400 678.318 -88.9261 118.294 -101.866 731.105 73.3557 128.853 91.8924 -1372.22 ENERGY: 8400 6445.1125 12200.6046 5092.9945 257.1673 -113792.5272 1447.0728 1.4479 0.0000 35070.1302 -53277.9972 307.2627 -88348.1275 -53093.7292 308.2897 -12126.6101 -3.9557 455806.9721 11.1339 12.4007 SMD 8500 -9.84926 -12.9111 6.01268 0 0 -50.0029 PRESSURE: 8500 -11892.3 113.503 -39.8296 113.503 -11647.8 175.596 -44.1068 178.259 -13840.3 GPRESSURE: 8500 374.176 16.1751 75.3738 -58.4699 288.539 -34.6928 -85.4823 8.56653 -1598.01 PRESSAVG: 8500 661.863 -114.148 43.2233 -114.148 804.302 107.467 41.3898 114.39 -1390.81 GPRESSAVG: 8500 658.385 -126.819 48.5653 -106.995 802.784 107.063 48.0486 112.065 -1382.63 ENERGY: 8500 6412.1686 12160.0310 5057.0280 258.0424 -113538.0495 1021.2990 0.7266 0.0000 35327.1970 -53301.5570 309.5149 -88628.7540 -53112.3690 309.3449 -12460.1447 -311.7646 455908.0985 25.1167 26.1797 SMD 8600 -9.45304 -12.4532 5.61777 0 0 -22.6344 PRESSURE: 8600 -11521 4.82934 442.14 4.82934 -11204.4 28.2977 435.171 32.0206 -13398.1 GPRESSURE: 8600 825.686 2.43166 348.354 66.6383 1089.28 53.7942 331.383 -28.5006 -1015.73 PRESSAVG: 8600 499.146 -229.554 146.146 -229.554 732.835 31.7138 140.887 33.505 -1269.19 GPRESSAVG: 8600 513.799 -213.352 144.533 -231.809 731.138 35.1082 135.607 33.8738 -1278.12 ENERGY: 8600 6433.7743 12193.7174 4995.6523 254.2893 -113873.9320 1397.5724 0.4176 0.0000 35359.6534 -53238.8552 309.7993 -88598.5086 -53044.9136 308.4880 -12041.1483 299.7454 455389.5247 -12.4039 -11.0614 SMD 8700 -9.26028 -11.7425 5.73813 0 0 -31.0658 PRESSURE: 8700 -11739.5 -163.835 17.0188 -163.835 -11611.8 -130.064 12.3827 -112.732 -13782.6 GPRESSURE: 8700 557.115 -134.762 -260.142 -131.168 791.141 -150.974 -30.8065 -187.908 -1197.82 PRESSAVG: 8700 527.19 -84.0811 139.337 -84.0811 764.539 -51.5425 133.224 -43.566 -1304.65 GPRESSAVG: 8700 525.142 -93.3332 135.372 -82.6476 766.259 -46.0739 135.134 -40.8157 -1306.69 ENERGY: 8700 6447.9556 12299.5792 5017.3741 244.7131 -113682.2184 1300.4215 0.6875 0.0000 35100.0203 -53271.4670 307.5245 -88371.4874 -53094.0663 308.7778 -12377.9440 50.1454 455844.2775 -4.3063 -5.0977 SMD 8800 -9.56242 -11.6885 6.01601 0 0 -50.4422 PRESSURE: 8800 -12378.7 -469.694 680.901 -469.694 -12394.8 140.297 683.47 160.912 -13760.4 GPRESSURE: 8800 131.602 -45.2698 463.919 -258.723 -21.5868 151.576 593.877 161.721 -1456.74 PRESSAVG: 8800 548.872 -138.732 147.848 -138.732 649.523 -88.7516 148.465 -71.0555 -1251.12 GPRESSAVG: 8800 540.156 -133.024 152.667 -147.249 653.468 -90.4837 134.634 -65.0026 -1252.54 ENERGY: 8800 6446.2356 12261.9457 5031.7466 266.5128 -113198.3425 858.5685 1.0908 0.0000 35021.3026 -53310.9399 306.8349 -88332.2426 -53127.0622 307.8314 -12844.6548 -448.9084 456398.0276 -17.5744 -19.6382 SMD 8900 -9.98326 -11.7696 5.96431 0 0 -46.92 PRESSURE: 8900 -12018.6 -37.4727 125.019 -37.4727 -11464.7 -81.6164 126.604 -57.4871 -13897.8 GPRESSURE: 8900 451.386 6.26369 74.5688 31.9491 599.609 39.3041 140.469 -67.4275 -1445.49 PRESSAVG: 8900 532.936 -76.7183 215.677 -76.7183 685.898 70.5777 216.717 92.6633 -1172.11 GPRESSAVG: 8900 537.117 -78.1383 209.461 -70.442 682.782 57.6527 225.719 90.1319 -1174 ENERGY: 8900 6408.2472 12257.3830 5040.7192 250.4934 -113641.8764 1139.0111 1.2930 0.0000 35143.0209 -53401.7086 307.9013 -88544.7295 -53217.0555 307.5264 -12460.4022 -131.4970 455406.3243 15.5759 15.2994 SMD 9000 -9.7608 -12.1355 5.43821 0 0 -10.4365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 9000 -11951.4 -374.919 197.871 -374.919 -11701.8 -86.8512 211.862 -76.3611 -13481 GPRESSURE: 9000 609.61 -227.101 119.776 -191.883 597.688 -63.6607 133.787 -112.29 -1236.48 PRESSAVG: 9000 481.269 -113.379 232.19 -113.379 681.952 43.2726 238.786 58.1332 -1209.06 GPRESSAVG: 9000 480.681 -113.364 238.245 -109.791 677.042 50.0641 241.301 52.8954 -1208.38 TIMING: 9000 CPU: 208.48, 0.02309/step Wall: 208.48, 0.02309/step, 38.4256 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 6439.8282 12228.7933 5061.6224 242.4821 -113922.0186 1334.1148 2.2199 0.0000 35109.0405 -53503.9173 307.6036 -88612.9578 -53315.4445 308.6509 -12378.0802 -9.7279 455316.1269 -15.2791 -16.8838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES SMD 9100 -8.78416 -12.6307 5.30418 0 0 -1.19362 PRESSURE: 9100 -11347.6 -308.687 306.721 -308.687 -11671.6 -58.0639 320.597 -41.5849 -13358.3 GPRESSURE: 9100 525.975 -125.657 218.885 -179.506 587.624 -6.63996 305.822 -144.473 -1036.95 PRESSAVG: 9100 581.591 -156.457 184.408 -156.457 685.075 25.4159 198.019 39.7595 -1306.59 GPRESSAVG: 9100 575.156 -158.233 175.318 -158.869 692.24 15.6651 203.338 45.8876 -1302.84 ENERGY: 9100 6342.8087 12039.8286 5136.9154 252.6158 -113486.7598 1226.1088 3.2335 0.0000 35002.9079 -53482.3412 306.6737 -88485.2491 -53295.5519 307.5657 -12125.8092 25.5495 456334.1660 -13.3095 -11.8153 SMD 9200 -8.90208 -12.2483 5.18797 -0 0 6.8111 PRESSURE: 9200 -11438.9 -74.2855 494.328 -74.2855 -11506.6 89.9885 498.223 116.051 -13930.8 GPRESSURE: 9200 614.306 -128.985 209.376 78.2831 602.861 46.4871 120.324 40.0015 -1391.07 PRESSAVG: 9200 530.912 -65.8762 79.3916 -65.8762 648.579 -57.1651 88.3823 -34.4753 -1207.8 GPRESSAVG: 9200 530.456 -67.2764 80.2878 -67.6282 645.134 -48.9037 93.5734 -22.9045 -1202.8 ENERGY: 9200 6351.7307 12211.8989 5063.9110 243.7516 -113845.4276 1295.6786 2.3227 0.0000 35146.1181 -53530.0160 307.9284 -88676.1342 -53338.9099 307.6489 -12292.1037 -57.9680 455726.2216 -9.4353 -9.0689 SMD 9300 -9.24931 -13.0486 5.15222 -0 0 9.22519 PRESSURE: 9300 -11832 -755.109 543.137 -755.109 -11644 164.34 544.501 195.903 -13676 GPRESSURE: 9300 207.913 -284.505 265.956 -323.099 553.494 -13.7145 401.031 33.7667 -1229.29 PRESSAVG: 9300 559.131 -177.185 197.908 -177.185 602.485 67.8694 202.44 96.566 -1104.71 GPRESSAVG: 9300 568.534 -175.417 195.928 -174.496 600.345 70.4097 195.499 81.9556 -1111.88 ENERGY: 9300 6252.5854 12373.4192 5039.7241 243.6150 -113864.3147 1241.6495 2.8968 0.0000 35232.8701 -53477.5545 308.6885 -88710.4247 -53281.3302 308.4573 -12383.9899 -155.9604 456003.1424 18.9694 19.0005 SMD 9400 -9.77358 -13.0718 5.6617 0 0 -26.2423 PRESSURE: 9400 -11844.3 70.9822 17.013 70.9822 -12075.5 270.173 14.3233 294.056 -13939.7 GPRESSURE: 9400 257.105 105.214 293.709 129.95 418.418 268.02 276.675 285.676 -1649.97 PRESSAVG: 9400 519.798 -44.8659 143.334 -44.8659 650.568 -28.7472 143.973 0.595222 -1210.19 GPRESSAVG: 9400 511.672 -41.2426 147.784 -51.1067 658.078 -31.2505 139.066 -2.24894 -1212.28 ENERGY: 9400 6366.0436 12254.7435 5047.3970 254.1951 -113855.5652 1181.6355 1.4826 0.0000 35299.1625 -53450.9054 309.2693 -88750.0679 -53261.8401 308.6329 -12619.8272 -324.8146 455648.1529 -13.2763 -14.1770 SMD 9500 -10.0157 -12.7885 5.28644 0 0 -0.23889 PRESSURE: 9500 -11678.5 -450.814 364.917 -450.814 -11040.2 266.898 361.206 289.076 -13258.6 GPRESSURE: 9500 648.02 -269.599 169.481 -401.505 1284.73 -12.0592 240.722 51.0241 -934.946 PRESSAVG: 9500 632.307 -4.77823 196.637 -4.77823 704.925 10.6323 193.592 33.743 -1288.29 GPRESSAVG: 9500 632.582 0.185766 195.523 -8.17133 701.919 12.3903 207.151 35.8042 -1281.66 ENERGY: 9500 6369.5146 12102.3681 5064.2123 248.3865 -113839.6670 1261.8683 1.6713 0.0000 35273.9171 -53517.7287 309.0481 -88791.6458 -53331.3600 308.1904 -11992.3978 332.6005 455247.3536 16.3125 17.6149 SMD 9600 -9.53821 -12.6316 4.83448 -0 0 31.0933 PRESSURE: 9600 -11571.3 302.758 259.079 302.758 -11425 191.478 254.555 211.777 -13897.4 GPRESSURE: 9600 495.329 200.826 142.82 280.958 884.319 -122.172 38.4112 -29.7288 -1541.99 PRESSAVG: 9600 579.472 -57.8398 157.005 -57.8398 654.939 33.8721 152.534 56.3028 -1179.44 GPRESSAVG: 9600 578.51 -64.32 149.006 -51.1659 647.808 27.138 134.753 50.9575 -1187.58 ENERGY: 9600 6349.1276 12366.4586 5045.7391 279.7188 -113603.1105 1084.3524 1.2988 0.0000 34999.5085 -53476.9066 306.6439 -88476.4151 -53295.0214 307.4522 -12297.9136 -54.1126 455744.7002 18.3241 12.9142 SMD 9700 -9.69692 -12.3612 5.03345 0 0 17.1998 PRESSURE: 9700 -11723.1 -116.78 267.963 -116.78 -11781.1 39.3248 262.031 61.9876 -14213.5 GPRESSURE: 9700 509.177 -139.002 108.462 -32.5224 449.59 60.2432 205.043 7.47017 -1812.82 PRESSAVG: 9700 659.257 -33.6366 133.8 -33.6366 727.799 -68.1453 128.173 -45.2846 -1384.45 GPRESSAVG: 9700 661.516 -30.5018 140.818 -39.9808 727.568 -60.335 135.095 -31.3694 -1376.44 ENERGY: 9700 6396.6472 12264.6446 5022.9873 261.8779 -113698.0621 1194.7858 1.4246 0.0000 35056.1275 -53499.5671 307.1400 -88555.6946 -53317.6354 308.3016 -12572.5523 -284.6849 455729.8104 0.8700 4.2141 SMD 9800 -10.6846 -12.7966 5.28369 0 0 -0.256267 PRESSURE: 9800 -11272.4 -107.682 57.8098 -107.682 -11570.4 101.503 59.8756 130.113 -13510 GPRESSURE: 9800 922.247 -164.248 38.7209 -316.175 419.602 -77.1511 151.102 41.5685 -1400.8 PRESSAVG: 9800 558.638 -126.123 116.737 -126.123 764.914 67.9609 115.721 90.8612 -1173.52 GPRESSAVG: 9800 557.447 -135.8 128.882 -117.477 766.354 78.6102 115.667 77.0288 -1172.76 ENERGY: 9800 6318.7085 12167.7744 5059.3366 254.5813 -113649.2724 1311.2905 2.0409 0.0000 35065.4017 -53470.1385 307.2212 -88535.5402 -53286.8441 307.8897 -12117.5826 -19.6504 455001.7438 50.0105 50.3478 SMD 9900 -10.5286 -12.4546 5.57816 0 0 -20.7854 PRESSURE: 9900 -11234.1 217.665 284.852 217.665 -11461.2 -54.5177 289.181 -29.4935 -12893.8 GPRESSURE: 9900 898.232 8.17487 210.971 106.303 874.188 -300.504 239.785 -136.605 -862.872 PRESSAVG: 9900 449.81 -23.0088 61.3059 -23.0088 821.618 -26.0891 66.3646 1.28016 -1265.2 GPRESSAVG: 9900 456.122 -29.4642 51.7799 -17.5717 824.496 -38.7081 74.0928 7.45201 -1270.68 ENERGY: 9900 6310.5674 12275.3179 5039.9865 246.8503 -113515.6392 1169.7455 1.4924 0.0000 34996.9726 -53474.7067 306.6217 -88471.6793 -53289.5599 307.7488 -11863.0198 303.1828 454897.0175 2.0748 3.3124 SMDTITLE: TS CURRENT_POSITION FORCE SMD 10000 -9.68899 -12.7187 5.82473 0 0 -37.9863 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 10000 -11902.2 225.162 331.86 225.162 -11395 -41.1947 332.481 -25.6362 -13244.2 GPRESSURE: 10000 445.483 96.3675 271.69 -87.5613 816.293 88.1958 366.811 -201.053 -952.871 PRESSAVG: 10000 458.321 -123.911 141.225 -123.911 792.672 36.8899 142.89 56.4846 -1257.08 GPRESSAVG: 10000 456.594 -114.702 144.781 -133.887 787.421 43.7253 138.556 47.2516 -1248.46 TIMING: 10000 CPU: 231.616, 0.0231363/step Wall: 231.616, 0.0231363/step, 38.4963 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 6346.2839 12100.8595 5072.6287 235.2521 -113580.4792 1224.3798 0.7579 0.0000 35094.7547 -53505.5626 307.4784 -88600.3173 -53313.3058 306.4342 -12180.4647 102.9683 453943.7161 -2.0299 -1.4832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES SMD 10100 -9.13814 -12.8659 5.60589 0 0 -22.8508 PRESSURE: 10100 -12647.9 -311.638 393.889 -311.638 -11289.5 -327.616 402.496 -304.358 -13461.8 GPRESSURE: 10100 -128.969 -427.636 254.608 -480.596 681.543 -39.3024 258.309 -206.529 -1583.75 PRESSAVG: 10100 463.451 -123.893 165.123 -123.893 798.035 -78.9655 166.992 -58.8264 -1189.28 GPRESSAVG: 10100 464.704 -124.955 161.237 -122.015 798.525 -84.5007 152.66 -54.3333 -1195.91 ENERGY: 10100 6364.5757 12192.3235 5087.2915 247.4763 -113465.3496 1142.9106 1.8681 0.0000 34950.5560 -53478.3479 306.2150 -88428.9039 -53293.8729 307.2482 -12466.4118 -343.7240 455742.9927 24.0684 22.4409 SMD 10200 -9.45394 -12.2437 5.90336 0 0 -43.5884 PRESSURE: 10200 -12171.2 14.9027 120.432 14.9027 -11674.2 -333.088 132.865 -305.779 -13371.4 GPRESSURE: 10200 194.763 -78.2559 78.7019 -179.363 447.516 82.4325 64.6913 13.5721 -1329.09 PRESSAVG: 10200 423.954 -77.9984 102.054 -77.9984 776.915 -94.426 111.389 -69.3787 -1149.8 GPRESSAVG: 10200 429.807 -75.4425 99.8454 -82.869 765.161 -97.587 128.835 -67.8203 -1147.85 ENERGY: 10200 6340.9654 12117.3354 5039.2309 270.5603 -113273.5558 1052.9618 2.7192 0.0000 35056.3536 -53393.4291 307.1420 -88449.7827 -53207.7417 307.3464 -12405.5921 -228.9355 455119.7096 17.0215 15.7048 SMD 10300 -9.54637 -11.7003 5.8419 0 0 -39.3875 PRESSURE: 10300 -12002.1 43.0695 202.773 43.0695 -11606.7 -110.875 219.111 -93.3261 -13547.9 GPRESSURE: 10300 201.137 -50.9471 97.3546 70.738 621.634 11.3016 163.159 -60.4353 -1334.01 PRESSAVG: 10300 494.723 -69.7392 164.639 -69.7392 585.205 16.9183 177.598 39.9907 -1154.98 GPRESSAVG: 10300 486.622 -82.4257 169.034 -59.6065 603.882 15.6739 168.677 38.3397 -1156.22 ENERGY: 10300 6368.2718 12088.0023 5020.4283 235.4383 -113245.7096 1198.0462 2.6571 0.0000 35034.2975 -53298.5682 306.9487 -88332.8657 -53114.0134 308.0745 -12385.5639 -170.4119 455758.6222 -25.0158 -21.9039 SMD 10400 -9.06723 -12.0121 5.79754 0 0 -36.3749 PRESSURE: 10400 -12162.6 -57.733 177.52 -57.733 -11819.1 -184.651 186.079 -157.743 -13922.2 GPRESSURE: 10400 181.87 82.0461 199.049 -178.714 367.675 -95.1297 157.011 -25.1827 -1649.12 PRESSAVG: 10400 544.313 -2.98473 154.622 -2.98473 674.812 56.0163 166.193 75.0224 -1287.95 GPRESSAVG: 10400 542.367 9.97927 151.242 -13.4429 670.631 58.3761 178.991 66.9546 -1286.27 ENERGY: 10400 6358.8338 12326.6891 5052.0983 237.3216 -113373.3272 1098.5308 2.9355 0.0000 35078.2548 -53218.6632 307.3339 -88296.9180 -53031.8277 307.2392 -12634.6441 -366.5262 456004.0996 -22.9400 -24.4242 SMD 10500 -9.24585 -12.4152 5.93487 0 0 -45.9859 PRESSURE: 10500 -12106.9 -163.337 528.577 -163.337 -11510.1 -108.829 531.168 -63.5881 -13514.7 GPRESSURE: 10500 252.575 -318.699 364.338 -197.473 787.542 -59.2216 271.316 -95.4048 -1197.24 PRESSAVG: 10500 523.712 -108.99 132.008 -108.99 716.238 -49.9289 135.611 -12.3646 -1162.12 GPRESSAVG: 10500 530.119 -121.734 132.009 -100.157 713.626 -55.2232 139.711 -8.84705 -1170.9 ENERGY: 10500 6376.3697 12269.9914 5040.4549 256.8213 -113574.5660 1370.1725 4.9298 0.0000 35033.7745 -53222.0520 306.9441 -88255.8264 -53038.7380 308.0792 -12377.2480 -52.3751 455975.3321 25.9422 24.2807 SMD 10600 -9.92749 -12.582 6.04025 0 0 -53.3772 PRESSURE: 10600 -11434.6 -14.6195 547.677 -14.6195 -11088.3 -96.1201 543.489 -55.6742 -13358.5 GPRESSURE: 10600 791.089 -26.2806 316.552 -12.1702 783.49 -97.0897 412.135 -81.2235 -1149.36 PRESSAVG: 10600 536.152 -94.4178 156.792 -94.4178 626.674 -58.6063 156.951 -15.8386 -1222.03 GPRESSAVG: 10600 532.176 -82.2526 159.541 -105.529 637.082 -63.8334 142.27 -3.25721 -1220.12 ENERGY: 10600 6386.8548 12194.6565 5022.6656 265.5583 -113516.3973 1251.0686 3.3593 0.0000 35131.5249 -53260.7093 307.8006 -88392.2342 -53075.7398 308.1263 -11960.4700 141.7399 455945.3727 -19.7346 -16.9531 SMD 10700 -10.4649 -12.5779 5.36962 0 0 -6.85201 PRESSURE: 10700 -11626.8 -88.8888 -249.731 -88.8888 -11074 -337.943 -248.843 -304.24 -12750.2 GPRESSURE: 10700 912.873 -119.976 72.7437 -174.857 1249.15 -352.895 -161.69 -242.397 -413.31 PRESSAVG: 10700 585.895 -25.5818 0.0401853 -25.5818 574.256 -69.9014 -0.55833 -31.8001 -1175.99 GPRESSAVG: 10700 579.726 -34.8727 -3.71576 -18.5453 570.211 -60.597 8.97847 -45.9182 -1171.73 ENERGY: 10700 6310.6504 12137.1090 4996.8293 258.4423 -113675.4921 1402.8439 3.2303 0.0000 35303.3637 -53263.0233 309.3061 -88566.3870 -53079.1250 307.8889 -11816.9908 582.9030 455854.9274 -5.2789 -7.2627 SMD 10800 -10.2521 -12.4296 5.30737 0 0 -2.59658 PRESSURE: 10800 -12001.1 25.8884 297.252 25.8884 -12033.6 -28.4142 296.245 2.14382 -13282.1 GPRESSURE: 10800 295.495 31.6152 417.664 -27.7945 257.845 -236.16 443.096 -37.6242 -1077.38 PRESSAVG: 10800 562.434 -39.2434 118.201 -39.2434 602.034 -129.41 118.468 -97.7279 -1065.5 GPRESSAVG: 10800 568.148 -34.6531 128.164 -36.7313 604.902 -124.46 110.78 -87.6964 -1071.5 ENERGY: 10800 6407.1630 12267.9193 5009.9191 251.2247 -113516.9958 1274.7408 2.6856 0.0000 35144.1184 -53159.2247 307.9109 -88303.3431 -52975.6424 308.6767 -12438.9113 -174.6808 455727.2670 32.9886 33.8492 SMD 10900 -10.3761 -12.3813 5.67113 0 0 -27.9398 PRESSURE: 10900 -11928.1 150.002 166.503 150.002 -11102 265.338 173.378 287.46 -13744.8 GPRESSURE: 10900 348.013 200.948 134.222 42.149 673.654 131.078 40.7712 9.71792 -1644.78 PRESSAVG: 10900 440.038 -48.6232 110.037 -48.6232 678.166 -33.9079 112.716 -6.4485 -1117.75 GPRESSAVG: 10900 442.174 -38.5003 111.075 -50.7567 670.785 -39.3425 98.3545 -11.9086 -1121.96 ENERGY: 10900 6324.2948 12290.2591 5072.7503 247.3236 -113224.9820 1067.1997 1.5878 0.0000 35037.1199 -53184.4468 306.9735 -88221.5667 -52998.0109 308.8345 -12258.3212 -207.7045 456120.2134 0.1523 -3.0010 SMD 11000 -10.3356 -12.5463 6.05957 0 0 -54.9977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 11000 -11807.9 -178.132 231.437 -178.132 -11073.2 158.188 237.78 179.5 -12994.1 GPRESSURE: 11000 873.061 -81.7713 109.059 -211.49 1302.9 -14.6017 97.8304 24.0276 -821.193 PRESSAVG: 11000 406.828 -33.5034 161.086 -33.5034 626.919 -23.3747 168.428 -4.23988 -1041.8 GPRESSAVG: 11000 411.312 -37.824 150.429 -38.3826 636.816 -24.0548 175.643 1.01375 -1036.31 TIMING: 11000 CPU: 254.794, 0.0231783/step Wall: 254.794, 0.0231783/step, 38.5596 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 6393.1266 12280.3291 5060.9896 236.7935 -113575.9933 1281.5751 1.5801 0.0000 35296.8188 -53024.7805 309.2488 -88321.5994 -52848.2341 308.4532 -11958.4159 451.5879 454794.1295 -2.6842 3.9404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES SMD 11100 -9.61084 -12.1484 5.75852 0 0 -34.1502 PRESSURE: 11100 -11692.1 -30.5172 45.8583 -30.5172 -12443.3 37.851 60.0731 53.1884 -13697.2 GPRESSURE: 11100 440.314 -9.98502 62.4629 119.771 80.2813 -37.2619 -87.9699 -102.887 -1489.24 PRESSAVG: 11100 565.921 -120.565 42.892 -120.565 590.652 -5.87957 55.7319 13.671 -1037.59 GPRESSAVG: 11100 557.541 -125.408 48.8776 -120.838 583.403 -9.56069 56.9542 17.5661 -1033 ENERGY: 11100 6359.4120 12258.5183 5068.0237 259.9189 -113375.7278 1097.9479 1.4728 0.0000 35245.0715 -53085.3626 308.7954 -88330.4341 -52896.4386 308.7685 -12610.8607 -322.8827 454994.9237 39.6614 35.9828 SMD 11200 -8.88786 -11.7833 5.7237 0 0 -31.8008 PRESSURE: 11200 -11598.4 63.3545 440.603 63.3545 -11836.6 -409.119 448.006 -397.058 -13257.7 GPRESSURE: 11200 493.746 206.05 413.88 293.936 526.353 -282.211 416.93 -319.234 -1313.66 PRESSAVG: 11200 466.113 -7.88072 115.586 -7.88072 621.302 -18.9057 123.853 -7.23279 -1112.7 GPRESSAVG: 11200 456.104 -10.417 121.373 0.330997 620.447 -14.3055 125.609 -6.61148 -1120.52 ENERGY: 11200 6380.2251 12229.1572 5089.0938 241.8844 -113279.1385 1127.4299 0.4960 0.0000 35137.6819 -53073.1702 307.8545 -88210.8521 -52882.8796 308.5750 -12230.9051 -97.8523 454963.6764 -8.4274 -14.6571 SMD 11300 -8.83733 -12.1686 5.79939 0 0 -37.1292 PRESSURE: 11300 -11628 -390.702 204.519 -390.702 -11929.3 -241.018 211.644 -227.538 -13091.6 GPRESSURE: 11300 825.851 -360.284 -61.8211 -260.072 677.014 -183.155 155.843 -83.5067 -914.226 PRESSAVG: 11300 486.91 -5.36076 -25.7105 -5.36076 531.831 -69.7581 -16.716 -58.5125 -1106.79 GPRESSAVG: 11300 495.576 -4.50364 -34.2466 -12.4525 540.013 -71.85 -16.229 -68.0413 -1097.3 ENERGY: 11300 6415.4904 12400.0189 5063.7449 254.3319 -113426.0660 1132.4078 0.5843 0.0000 35138.4098 -53021.0780 307.8609 -88159.4879 -52837.9549 308.6729 -12216.2824 196.2132 454085.8451 -29.3492 -20.5712 SMD 11400 -8.87221 -12.2823 6.15025 0 0 -61.576 PRESSURE: 11400 -12108.8 -144.371 -525.285 -144.371 -11813.3 69.4088 -526.014 96.7325 -13736.3 GPRESSURE: 11400 215.455 -129.257 -446.453 109.535 559.767 104.117 -302.48 110.407 -1546.26 PRESSAVG: 11400 480.854 -177.17 39.5848 -177.17 554.217 2.17187 43.2743 22.9314 -1116.9 GPRESSAVG: 11400 484.769 -186.523 34.613 -171.42 546.928 16.2642 44.504 23.813 -1118.25 ENERGY: 11400 6346.9040 12245.9864 5084.5144 252.4235 -113337.6201 950.9604 1.6184 0.0000 35355.7688 -53099.4441 309.7653 -88455.2129 -52903.6525 309.5993 -12552.7752 -257.0111 454720.5412 -27.2772 -28.8498 SMD 11500 -8.92499 -11.8094 6.26773 0 0 -69.8073 PRESSURE: 11500 -11519.5 -302.92 -5.11982 -302.92 -11988.7 -112.467 -3.63972 -83.938 -13366.2 GPRESSURE: 11500 589.361 -175.273 -57.7168 -46.4144 417.248 -33.5776 77.3454 -111.018 -1145.27 PRESSAVG: 11500 559.467 -134.793 -89.2748 -134.793 651.561 -87.8606 -89.5431 -60.0187 -1170.61 GPRESSAVG: 11500 559.52 -125.182 -78.5397 -143.532 657.838 -96.9764 -101.13 -57.9226 -1182.92 ENERGY: 11500 6416.0393 12346.2740 5120.7021 249.1292 -113410.3761 1081.4038 1.8567 0.0000 35148.8984 -53046.0727 307.9528 -88194.9711 -52867.0557 309.6495 -12291.4434 -46.2201 454936.9042 13.4727 11.4781 SMD 11600 -9.10741 -11.6567 6.45889 0 0 -83.1585 PRESSURE: 11600 -11596.6 187.583 -151.117 187.583 -11839 -206.622 -151.191 -181.21 -13251.3 GPRESSURE: 11600 532.107 38.8903 -219.875 -4.48741 605.91 -220.602 -18.3148 67.6341 -820.934 PRESSAVG: 11600 531.069 -118.303 29.8544 -118.303 674.093 43.9037 29.6785 70.6728 -1254.61 GPRESSAVG: 11600 524.914 -122.441 24.6317 -112.522 672.943 43.4379 43.541 73.4625 -1246.43 ENERGY: 11600 6402.1316 12276.2753 5136.0302 263.3084 -113299.8807 961.9704 1.8210 0.0000 35297.5287 -52960.8151 309.2550 -88258.3438 -52777.8757 308.9683 -12228.9674 105.6946 454757.5809 -16.4828 -16.1900 SMD 11700 -9.3262 -11.5757 6.38399 0 0 -78.0243 PRESSURE: 11700 -11724 -336.968 102.152 -336.968 -11916 1.81424 97.1438 22.5407 -13524 GPRESSURE: 11700 414.72 -300.394 -90.6346 -365.261 418.72 11.7786 130.294 85.897 -1445.86 PRESSAVG: 11700 641.566 -141.715 41.2868 -141.715 611.78 -71.8359 38.9352 -47.3324 -1181.78 GPRESSAVG: 11700 641.366 -147.218 46.4308 -141.543 608.693 -68.773 30.515 -49.4865 -1181.59 ENERGY: 11700 6403.6716 12308.4942 5091.8859 241.0363 -113176.4571 956.5004 1.2124 0.0000 35254.6767 -52918.9794 308.8796 -88173.6561 -52725.8712 309.6142 -12388.0114 -204.1406 455195.8296 23.8558 22.8235 SMD 11800 -9.41013 -11.5588 6.24559 0 0 -68.478 PRESSURE: 11800 -11598 -58.3428 47.4089 -58.3428 -11988.7 -8.2637 40.4459 26.1867 -13612.8 GPRESSURE: 11800 586.117 -18.0615 -81.6942 92.9683 426.473 -123.741 -163.739 -181.075 -1286.63 PRESSAVG: 11800 750.964 -158.597 15.281 -158.597 483.029 -20.0226 9.06336 7.9553 -1154.74 GPRESSAVG: 11800 752.429 -149.534 12.2594 -152.545 472.126 -20.7299 13.3469 -2.46486 -1158.42 ENERGY: 11800 6430.6096 12291.6932 5036.1592 231.4297 -113426.8289 1044.0009 2.4939 0.0000 35476.1242 -52914.3182 310.8197 -88390.4424 -52723.7712 310.0828 -12399.8425 -91.3461 454334.5171 26.4173 22.0459 SMD 11900 -9.29892 -12.0554 6.3794 0 0 -77.8446 PRESSURE: 11900 -11517.5 55.8574 -128.837 55.8574 -11923.1 -68.652 -136.175 -38.4213 -13219.8 GPRESSURE: 11900 544.061 -8.80162 -92.9298 49.6718 297.006 -318.656 16.6484 -51.1835 -1302.13 PRESSAVG: 11900 573.821 -175.927 -38.1807 -175.927 508.508 67.764 -46.5479 97.9633 -1104.2 GPRESSAVG: 11900 575.302 -175.583 -26.2259 -176.051 514.389 54.899 -39.7953 102.571 -1107.31 ENERGY: 11900 6423.6914 12214.5677 5054.1303 259.7061 -113115.0896 1073.0882 2.0072 0.0000 35136.7875 -52951.1111 307.8467 -88087.8986 -52765.3815 309.7899 -12220.1232 -153.6879 455479.0400 -7.2894 -5.8717 SMD 12000 -9.33326 -11.9873 5.97736 0 0 -49.9801 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 12000 -11622 24.5805 460.877 24.5805 -11453.4 -30.6104 453.948 -8.99458 -12862.5 GPRESSURE: 12000 629.458 20.6288 401.425 34.0398 655.861 -158.996 361.729 -64.8633 -639.611 PRESSAVG: 12000 520.381 -119.674 -0.404275 -119.674 462.759 2.16329 -9.21982 26.1602 -997.831 GPRESSAVG: 12000 519.474 -119.842 -6.14458 -116.561 471.209 14.1232 -8.27313 31.8947 -990.822 TIMING: 12000 CPU: 277.837, 0.0230425/step Wall: 277.837, 0.0230425/step, 38.3273 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 6427.2545 12172.9634 5101.0621 255.9762 -113368.5103 1189.8667 1.3899 0.0000 35274.5929 -52945.4047 309.0540 -88219.9976 -52765.2667 308.8285 -11979.3035 215.2361 454857.3189 -4.8968 -0.0464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES SMD 12100 -9.62236 -11.868 5.41846 0 0 -11.2181 PRESSURE: 12100 -12158.3 89.7097 -349.683 89.7097 -11075 296.944 -353.614 311.787 -13056.3 GPRESSURE: 12100 379.317 -254.404 -77.4604 -236.07 821.44 168.991 -80.722 177.137 -786.385 PRESSAVG: 12100 426.621 -70.4289 6.73156 -70.4289 534.656 -4.8924 0.818651 15.3248 -1010.4 GPRESSAVG: 12100 424.612 -59.9282 13.6681 -81.1543 530.302 0.591773 -6.50755 10.9986 -1005.18 ENERGY: 12100 6320.8472 12335.6131 5088.0263 243.6849 -113504.1245 1340.4120 0.6297 0.0000 35339.2213 -52835.6900 309.6203 -88174.9113 -52645.6165 308.5538 -12096.5508 138.1238 455489.6789 -16.3746 -16.7540 SMD 12200 -9.97655 -12.1098 5.63214 0 0 -26.1341 PRESSURE: 12200 -12029 185.283 183.762 185.283 -11480.2 -231.213 185.077 -227.543 -12925 GPRESSURE: 12200 248.32 111.285 75.6471 -130.3 491.185 -150.473 236.502 -69.5974 -921.967 PRESSAVG: 12200 410.831 -45.5083 -13.5624 -45.5083 546.654 -26.0898 -17.1115 -17.5731 -971.296 GPRESSAVG: 12200 414.658 -53.6143 -33.8022 -39.5354 539.419 -32.5295 -12.649 -20.0456 -975.435 ENERGY: 12200 6347.2581 12314.8903 5059.4268 248.5730 -113171.5616 1044.7078 0.6039 0.0000 35371.5441 -52784.5575 309.9035 -88156.1016 -52591.9294 309.3866 -12144.7375 -60.8207 455557.3625 -4.6037 -7.1194 LDB: ============= START OF LOAD BALANCING ============== 326.863 LDB: ============== END OF LOAD BALANCING =============== 326.864 SMD 12300 -9.88962 -12.5799 5.77517 0 0 -36.1407 PRESSURE: 12300 -11862.3 -186.863 94.6485 -186.863 -10908.3 -88.2729 94.8617 -69.3856 -12954.4 GPRESSURE: 12300 623.191 -117.231 -27.2902 -56.1972 1089.51 212.043 87.4279 173.616 -792.763 PRESSAVG: 12300 451.5 -151.809 249.337 -151.809 473.06 85.8687 251.518 95.6793 -841.767 GPRESSAVG: 12300 451.677 -148.429 255.277 -149.402 476.81 86.8392 239.866 88.8236 -839.617 ENERGY: 12300 6343.1751 12242.0432 5037.4502 254.2470 -113080.0197 1006.8664 0.8169 0.0000 35424.8864 -52770.5344 310.3708 -88195.4208 -52582.3213 309.2393 -11908.2930 306.6467 455024.0414 27.5973 29.6230 LDB: ============= START OF LOAD BALANCING ============== 329.161 LDB: TIME 329.162 LOAD: AVG 1.53156 MAX 1.58571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25175 LDB: TIME 329.162 LOAD: AVG 1.53156 MAX 1.58571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25175 LDB: ============== END OF LOAD BALANCING =============== 329.164 SMD 12400 -9.77937 -12.6396 5.17236 0 0 5.67249 PRESSURE: 12400 -11820.6 -588.232 79.0244 -588.232 -11421.1 -57.249 69.5151 -35.7434 -13104.7 GPRESSURE: 12400 501.137 -332.643 226.942 -457.408 671.227 -3.44006 256.923 -141.731 -1285.93 PRESSAVG: 12400 434.402 -197.235 108.637 -197.235 478.951 -73.8507 103.479 -52.9689 -952.267 GPRESSAVG: 12400 426.742 -197.706 109.585 -196.916 478.77 -78.3087 117.015 -45.5772 -955.287 ENERGY: 12400 6432.7651 12358.3444 5095.0668 238.6643 -113043.6652 927.1532 1.2927 0.0000 35228.8296 -52761.5490 308.6531 -87990.3787 -52568.7374 309.5769 -12115.4611 -37.8568 455202.7244 -12.9713 -16.5918 SMD 12500 -9.34413 -12.6287 4.90283 -0 0 24.3291 PRESSURE: 12500 -11592.2 -145.495 18.6147 -145.495 -11255.7 222.139 11.2775 252.427 -12976.6 GPRESSURE: 12500 606.815 -255.743 114.06 -245.206 665.166 198.28 172.348 170.088 -949.407 PRESSAVG: 12500 508.065 -114.037 97.449 -114.037 505.375 -1.25984 88.8453 26.8262 -1002.86 GPRESSAVG: 12500 515.692 -122.068 92.4907 -117.942 516.593 -2.07622 80.9641 39.9239 -1006.55 ENERGY: 12500 6510.8237 12292.1766 4995.8432 254.8755 -113193.1013 1089.9648 2.1239 0.0000 35230.8896 -52816.4039 308.6711 -88047.2936 -52633.9210 309.6382 -11941.4720 107.5248 455926.6697 3.5255 8.5777 SMD 12600 -9.20253 -12.5128 5.2054 -0 0 3.23755 PRESSURE: 12600 -11933.4 61.5627 -357.446 61.5627 -11758.3 131.344 -366.191 165.112 -13498.5 GPRESSURE: 12600 43.8223 4.20816 -58.0309 -3.84974 107.241 115.65 1.49061 124.945 -1447.24 PRESSAVG: 12600 489.139 -75.108 72.955 -75.108 512.35 32.5005 65.4823 64.2653 -1012.26 GPRESSAVG: 12600 487.119 -75.857 80.0127 -77.5587 506.063 39.3732 67.9416 57.6865 -1008.45 ENERGY: 12600 6578.3215 12167.8306 5027.2842 268.9574 -112959.8124 946.9039 2.6523 0.0000 35231.9906 -52735.8719 308.6808 -87967.8625 -52556.4864 309.8979 -12396.7606 -432.0595 456885.6753 -3.5911 -5.0898 SMD 12700 -9.45187 -12.2425 5.46086 0 0 -14.5807 PRESSURE: 12700 -11400.5 225.551 2.22336 225.551 -11839.2 -224.258 -7.81998 -194.436 -13179.6 GPRESSURE: 12700 475.699 312.794 34.5687 177.054 413.526 -175.881 42.5886 -69.0985 -1071.16 PRESSAVG: 12700 566.108 -50.2457 49.2648 -50.2457 499.94 -57.9818 39.6334 -22.149 -1045.88 GPRESSAVG: 12700 559.281 -59.6556 48.0737 -60.0913 501.625 -67.6197 38.8357 -19.5139 -1041.32 ENERGY: 12700 6363.7779 12290.7469 5019.6500 259.9040 -113256.6973 1174.5309 1.9806 0.0000 35318.8812 -52827.2258 309.4421 -88146.1071 -52633.0509 309.8209 -12139.7648 -60.6440 457013.1829 6.7213 6.5299 SMD 12800 -9.27723 -13.045 5.94883 0 0 -48.5543 PRESSURE: 12800 -10743.6 -31.8402 208.014 -31.8402 -11611.6 -492.808 197.035 -460.268 -12969.5 GPRESSURE: 12800 1248.62 -8.10914 263.236 -132.722 882.848 -252.757 205.154 -281.063 -903.391 PRESSAVG: 12800 572.11 -34.0936 91.2757 -34.0936 482.178 -93.5467 81.5773 -63.884 -1126.56 GPRESSAVG: 12800 578.512 -17.9544 94.5801 -37.2151 481.513 -85.2507 66.0844 -76.2438 -1133.68 ENERGY: 12800 6428.1891 12320.1564 5056.6291 241.7499 -113110.7052 1269.9889 2.3807 0.0000 34979.2191 -52812.3921 306.4662 -87791.6111 -52635.3103 308.7073 -11774.8666 409.3600 456265.9517 -24.0904 -24.5521 SMD 12900 -8.97637 -13.8566 6.10323 0 0 -59.3508 PRESSURE: 12900 -11742.8 103.641 20.5735 103.641 -12420.6 -156.011 10.8633 -129.329 -13675 GPRESSURE: 12900 183.936 -289.947 -16.057 -68.7196 -34.4048 -267.177 -19.2845 -129.469 -1652.62 PRESSAVG: 12900 837.862 -107.908 94.9059 -107.908 524.795 3.0348 84.5349 33.885 -1288.01 GPRESSAVG: 12900 840.1 -115.016 90.1407 -98.8412 521.204 -5.11038 100.697 45.5713 -1288.69 ENERGY: 12900 6508.5384 12345.7495 5032.1675 247.5883 -113053.1019 994.1135 1.9980 0.0000 35087.2945 -52835.6523 307.4131 -87922.9468 -52654.6119 309.2844 -12612.8145 -501.0294 457851.1879 24.8824 24.2046 SMD 13000 -8.54932 -13.9622 6.61582 0 0 -95.0346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 13000 -11273.4 -93.4319 393.082 -93.4319 -12013.9 377.042 390.293 409.588 -13227.1 GPRESSURE: 13000 619.86 -196.443 370.728 -85.9675 286.805 264.232 387.727 223.479 -1256.81 PRESSAVG: 13000 606.116 -120.4 104.161 -120.4 529.307 -20.9854 99.9088 8.83158 -1112.7 GPRESSAVG: 13000 608.945 -107.229 107.294 -117.328 531.178 -7.0862 110.209 3.17637 -1107.94 TIMING: 13000 CPU: 300.92, 0.0230835/step Wall: 300.92, 0.0230835/step, 38.3892 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13000 6417.0247 12317.8945 5048.9628 247.1197 -113057.1088 1014.1903 1.9459 0.0000 35171.4597 -52838.5112 308.1505 -88009.9709 -52657.6731 309.7585 -12171.5100 -116.7151 456802.6200 7.5726 10.7286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES SMD 13100 -8.92044 -13.4979 7.49606 0 0 -156.263 PRESSURE: 13100 -11904.4 -6.77182 373.207 -6.77182 -11698.7 182.927 377.098 207.423 -13108.1 GPRESSURE: 13100 652.439 -109.237 302.627 16.2754 589.407 228.377 234.825 131.753 -1153.96 PRESSAVG: 13100 557.384 -170.168 156.893 -170.168 511.959 26.3854 157.575 53.9712 -1097.73 GPRESSAVG: 13100 553.366 -181.543 160.371 -176.066 519.259 27.8105 148.928 50.3745 -1092.67 ENERGY: 13100 6398.9140 12318.8026 4980.8813 245.9160 -113243.7265 1095.1218 1.7279 0.0000 35337.1265 -52865.2364 309.6019 -88202.3629 -52679.9916 310.4697 -12237.0736 29.2963 454923.1275 -9.4622 -6.6823 SMD 13200 -9.27417 -13.3287 7.2927 0 0 -142.203 PRESSURE: 13200 -11895.7 25.098 100.324 25.098 -11316.6 107.181 104.051 131.513 -13189.3 GPRESSURE: 13200 561.091 26.8643 138.62 123.355 959.784 60.318 80.7396 105.661 -980.726 PRESSAVG: 13200 494.069 -104.651 197.963 -104.651 683.987 -16.0608 203.73 9.01495 -1278.73 GPRESSAVG: 13200 496.54 -100.607 198.778 -92.7554 677.653 -16.3776 207.106 7.63156 -1281 ENERGY: 13200 6467.7594 12313.2897 4998.4964 233.4981 -113238.1153 1140.0885 1.2220 0.0000 35175.8189 -52907.9423 308.1886 -88083.7612 -52728.2968 309.3071 -12133.8501 180.0496 454773.6796 -33.5586 -35.6018 SMD 13300 -9.05161 -13.0943 6.67692 0 0 -99.4884 PRESSURE: 13300 -12041.6 -70.1105 277.921 -70.1105 -11583.1 276.176 276.837 308.431 -13325.5 GPRESSURE: 13300 446.859 30.7913 218.504 -124.899 949.338 41.9839 185.94 94.1792 -1127.36 PRESSAVG: 13300 569.086 -147.403 124.761 -147.403 651.223 -0.0523147 126.108 28.6596 -1211.04 GPRESSAVG: 13300 568.925 -149.522 121.882 -158.845 651.517 -25.2959 124.344 39.1149 -1212.72 ENERGY: 13300 6375.9319 12227.4606 4974.5731 222.8041 -112838.5475 912.8839 1.8762 0.0000 35194.7250 -52928.2926 308.3543 -88123.0176 -52746.4360 309.0210 -12316.7490 89.6110 456757.6051 3.0897 2.5749 SMD 13400 -9.35479 -12.39 6.07406 0 0 -57.672 PRESSURE: 13400 -11691.1 -105.816 -28.1145 -105.816 -12276.3 189.083 -31.0935 215.956 -13337.3 GPRESSURE: 13400 680.838 -90.9803 -3.90265 -131.694 363.057 154.471 -66.2003 213.829 -1212.39 PRESSAVG: 13400 600.979 -98.3156 163.419 -98.3156 556.632 65.9635 160.627 96.0775 -1101.94 GPRESSAVG: 13400 599.516 -96.0535 165.569 -96.153 554.662 70.6579 157.417 95.2132 -1108.43 ENERGY: 13400 6391.9062 12128.4875 4989.8543 266.5897 -113155.6299 1137.5725 1.9615 0.0000 35221.1559 -53018.1024 308.5859 -88239.2583 -52831.7081 308.9999 -12434.9146 -56.1647 456490.4833 18.5556 15.2497 SMD 13500 -9.17997 -11.9586 5.67748 0 0 -30.1875 PRESSURE: 13500 -11713.6 223.83 226.143 223.83 -11754 -97.0897 230.958 -71.1913 -13072.7 GPRESSURE: 13500 450.582 93.9282 202.754 56.175 206.361 -133.99 263.212 84.3366 -1040.32 PRESSAVG: 13500 602.263 -65.6338 60.1976 -65.6338 619.104 31.396 61.2921 57.1311 -1158.26 GPRESSAVG: 13500 592.168 -67.8214 54.2824 -65.0101 608.895 45.6877 57.743 49.6091 -1149.73 ENERGY: 13500 6437.8304 12261.1061 5034.7292 242.2697 -113555.9215 1310.5070 1.8614 0.0000 35215.7843 -53051.8334 308.5388 -88267.6178 -52874.1151 308.9299 -12180.0789 -127.7935 455696.4298 21.0350 17.1112 SMD 13600 -9.05675 -11.8848 5.71258 0 0 -32.6954 PRESSURE: 13600 -11543.7 371.314 385.45 371.314 -11130.1 -108.921 382.972 -80.7864 -13012.1 GPRESSURE: 13600 807.868 185.38 345.929 168.422 874.85 17.5709 223.097 -15.398 -835.116 PRESSAVG: 13600 666.702 -111.009 102.536 -111.009 531.029 -12.6076 102.706 12.7249 -1125.21 GPRESSAVG: 13600 675.236 -107.863 103.996 -115.193 537.083 -12.9599 95.8934 14.2981 -1128.51 ENERGY: 13600 6418.1674 12160.3957 5094.7787 256.3193 -113509.4178 1399.5315 1.6205 0.0000 35265.6921 -52912.9126 308.9761 -88178.6048 -52726.5324 309.8655 -11895.3110 282.5340 456100.1491 24.1728 27.9367 SMD 13700 -9.47647 -11.8875 5.68509 0 0 -30.8548 PRESSURE: 13700 -12622 -404.376 317.336 -404.376 -11622.2 124.579 318.238 160.404 -13940.4 GPRESSURE: 13700 -167.321 -318.667 222.038 -395.035 371.81 -18.0506 20.2457 88.8431 -1596.77 PRESSAVG: 13700 558.042 -180.894 166.656 -180.894 587.261 99.4009 166.149 130.646 -1254.69 GPRESSAVG: 13700 560.997 -184.264 157.707 -172.644 593.425 92.3634 178.287 127.921 -1256.57 ENERGY: 13700 6460.9772 12233.5638 5089.2168 240.5560 -113441.9040 1304.8609 2.6597 0.0000 35190.4635 -52919.6061 308.3170 -88110.0696 -52735.5647 309.1296 -12728.1941 -464.0942 457144.9159 -36.4625 -34.0495 SMD 13800 -9.65364 -12.0167 6.42532 0 0 -82.355 PRESSURE: 13800 -11482.8 -344.084 353.041 -344.084 -11708 -216.483 355.825 -185.488 -13188.2 GPRESSURE: 13800 778.404 -303.376 269.379 -292.181 336.53 -237.576 81.3106 -269.075 -1120.49 PRESSAVG: 13800 596.971 -118.107 65.1969 -118.107 706.931 -103.197 67.8414 -69.5671 -1210.18 GPRESSAVG: 13800 603.397 -119.2 72.4171 -128.266 711.424 -104.779 70.5839 -68.1609 -1218.66 ENERGY: 13800 6384.1402 12261.6779 5067.1360 261.0575 -113599.2229 1356.9538 2.6966 0.0000 35315.3146 -52950.2463 309.4108 -88265.5609 -52761.2300 310.1837 -12126.3114 -1.8535 456247.6047 31.2401 32.0551 SMD 13900 -9.60512 -11.9636 6.26286 0 0 -71.1366 PRESSURE: 13900 -11253.4 -293.586 55.1651 -293.586 -11501.7 176.169 57.0073 206.82 -12873.8 GPRESSURE: 13900 757.199 -86.1578 45.5731 -146.379 989.52 5.68945 97.791 205.204 -617.347 PRESSAVG: 13900 536.621 -188.07 194.819 -188.07 527.061 88.7697 198.775 119.977 -1101.23 GPRESSAVG: 13900 526.954 -184.645 182.323 -181.88 528.46 88.8876 200.945 120.205 -1097.7 ENERGY: 13900 6327.4964 12148.0615 5074.0683 245.4109 -113368.6254 1293.7760 2.4084 0.0000 35379.9376 -52897.4663 309.9770 -88277.4039 -52716.1922 310.0302 -11876.3119 376.4578 455916.7334 -12.5159 -14.0942 SMD 14000 -9.22019 -12.498 5.92164 0 0 -47.4988 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 14000 -11282.9 -405.469 81.3196 -405.469 -11721.7 -44.0493 77.4332 -20.1847 -13137.9 GPRESSURE: 14000 839.55 -220.011 166.992 -138.891 927.535 -64.314 -28.4325 -28.8392 -1003.8 PRESSAVG: 14000 539.954 -93.2031 105.328 -93.2031 665.721 -30.9642 101.978 -4.03106 -1130.39 GPRESSAVG: 14000 541.604 -90.2174 120.291 -90.7775 666.506 -14.0158 95.9541 -6.47595 -1125.39 TIMING: 14000 CPU: 324.06, 0.0231394/step Wall: 324.06, 0.0231394/step, 38.4757 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 6372.9392 12233.1506 5029.2919 237.3283 -113668.7759 1479.9090 1.4520 0.0000 35351.9359 -52962.7692 309.7317 -88314.7050 -52779.1007 309.3971 -12047.5152 254.4276 454302.5066 25.0940 27.5734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES SMD 14100 -9.24317 -13.0336 5.51733 0 0 -19.4769 PRESSURE: 14100 -11298.2 -292.525 474.215 -292.525 -11760.4 50.7264 479.674 79.9214 -13154.1 GPRESSURE: 14100 840.155 -269.859 297.916 -214.198 638.286 207.304 320.423 235.473 -1242.7 PRESSAVG: 14100 619.127 -184.257 173.608 -184.257 702.201 43.2983 175.886 68.8247 -1227.59 GPRESSAVG: 14100 629.617 -187.203 170.827 -180.439 692.362 35.7875 176.363 72.8767 -1234.51 ENERGY: 14100 6393.7918 12317.5194 5008.9940 247.1602 -113546.3705 1276.3961 2.1026 0.0000 35275.1619 -53025.2446 309.0590 -88300.4064 -52839.4721 309.3199 -12070.8979 78.5812 456183.0610 31.2467 29.1579 SMD 14200 -9.56795 -13.3696 5.12438 -0 0 7.75492 PRESSURE: 14200 -12120.9 -24.0671 -108.039 -24.0671 -11577.7 191.203 -104.733 215.092 -13359.2 GPRESSURE: 14200 216.388 -129.365 -5.39907 -60.6726 487.264 198.508 -208.692 246.249 -1173.25 PRESSAVG: 14200 557.3 -139.546 114.384 -139.546 669.019 96.2296 121.806 122.799 -1211.63 GPRESSAVG: 14200 549.224 -147.097 113.131 -141.415 662.414 92.2341 110.832 120.581 -1202.47 ENERGY: 14200 6444.8519 12218.3687 5025.1752 237.1242 -113708.5361 1314.9809 1.6036 0.0000 35493.1307 -52973.3009 310.9687 -88466.4317 -52783.8038 309.3312 -12352.5918 -156.5331 455853.1241 4.8964 3.0556 SMD 14300 -10.1146 -13.234 5.04093 0 0 13.4838 PRESSURE: 14300 -11286.8 -16.3562 295.56 -16.3562 -10789.2 -43.0906 298.384 -22.5462 -12456.1 GPRESSURE: 14300 1332.42 -19.4067 -0.36852 -73.4549 1115.78 -4.41923 85.9448 117.91 -473.583 PRESSAVG: 14300 499.47 -84.0676 212.029 -84.0676 682.077 86.5101 216.8 110.293 -1179.37 GPRESSAVG: 14300 499.416 -78.0129 215.738 -85.8344 687.047 80.336 217.253 112.011 -1168.52 ENERGY: 14300 6421.1708 12479.0554 5089.6248 257.4606 -113702.3628 1370.8999 1.3543 0.0000 35078.2433 -53004.5538 307.3338 -88082.7971 -52823.1457 309.2830 -11510.6884 658.2052 454455.5740 0.7273 5.9801 SMD 14400 -10.0533 -13.1461 5.02192 0 0 14.7351 PRESSURE: 14400 -12361.6 -185.596 14.9229 -185.596 -11408.2 103.378 6.62121 126.079 -13585.5 GPRESSURE: 14400 128.202 -167.643 -201.252 -204.119 365.163 71.1459 -275.151 139.884 -1579.18 PRESSAVG: 14400 612.797 -118.61 125.79 -118.61 603.932 0.205725 124.311 18.3205 -1279.96 GPRESSAVG: 14400 618.082 -108.294 125.041 -105.997 606.433 7.82793 125.324 15.9883 -1286.42 ENERGY: 14400 6383.0164 12280.3582 5041.6407 253.4146 -113469.4579 1175.3517 1.9530 0.0000 35242.6453 -53091.0781 308.7741 -88333.7234 -52903.0210 309.4456 -12451.7566 -361.9371 455708.6477 -21.0773 -20.6340 SMD 14500 -9.46701 -13.3261 4.79138 -0 0 30.6834 PRESSURE: 14500 -11808.2 -209.168 216.224 -209.168 -11412.6 -59.2321 209.475 -48.4495 -13468.2 GPRESSURE: 14500 522.691 -12.1291 147.881 -173.586 691.895 55.8996 244.811 -69.1046 -1173.49 PRESSAVG: 14500 605.639 -58.9733 93.4865 -58.9733 585.33 11.9017 84.227 29.3007 -1189.85 GPRESSAVG: 14500 600.493 -49.4171 94.5373 -72.567 591.523 14.6352 88.3734 33.2194 -1193.7 ENERGY: 14500 6414.0700 12117.9955 5132.7054 243.1998 -113431.2979 1311.0325 2.1617 0.0000 35162.0299 -53048.1031 308.0678 -88210.1330 -52859.6472 309.3078 -12229.6443 13.6975 456749.6169 0.3734 -0.5618 SMD 14600 -9.23732 -13.1031 4.77108 -0 0 32.0241 PRESSURE: 14600 -11798 -360.882 78.4277 -360.882 -11622 -116.875 74.0536 -102.62 -13470.2 GPRESSURE: 14600 399.819 -213.937 202.253 -227.091 597.607 -5.37493 -125.386 -35.7232 -1103.86 PRESSAVG: 14600 710.343 -29.683 139.64 -29.683 572.76 58.3918 134.268 69.6557 -1258.4 GPRESSAVG: 14600 712.308 -51.5754 145.999 -19.2757 568.543 59.8667 129.576 70.5745 -1253.82 ENERGY: 14600 6363.5534 12330.3049 5039.1565 242.4988 -113505.5201 1279.8483 1.5662 0.0000 35214.7392 -53033.8528 308.5296 -88248.5921 -52841.0608 308.9651 -12296.7376 -35.4774 456468.0458 8.2337 9.0090 SMD 14700 -9.5295 -13.2643 5.33161 0 0 -6.99011 PRESSURE: 14700 -11441.8 -143.085 232.266 -143.085 -11673.9 -439.165 234.702 -423.189 -13844.3 GPRESSURE: 14700 556.066 -142.331 190.9 -126.891 321.984 -22.7566 206.359 -201.867 -1532.32 PRESSAVG: 14700 623.578 -63.0607 154.534 -63.0607 601.481 -26.9213 154.948 -7.56974 -1313.89 GPRESSAVG: 14700 614.843 -53.262 144.934 -86.3197 606.641 -38.5669 149.893 -7.48184 -1315.46 ENERGY: 14700 6402.0945 12418.2667 5027.9465 241.6738 -113551.5891 1174.9512 2.0790 0.0000 35225.0305 -53059.5469 308.6198 -88284.5774 -52876.1788 309.5450 -12320.0029 -218.0894 456847.8745 -29.6104 -31.3243 SMD 14800 -9.65207 -13.0618 5.15365 0 0 5.30453 PRESSURE: 14800 -11852.6 -308.226 247.687 -308.226 -11824.6 -82.4712 252.757 -59.8881 -13845.7 GPRESSURE: 14800 402.054 -377.662 184.499 -211.789 236.206 -235.28 330.931 92.827 -1402.25 PRESSAVG: 14800 693.732 -210.988 149.689 -210.988 606.862 61.9248 152.064 79.9759 -1278.93 GPRESSAVG: 14800 696.899 -209.169 138.209 -197.394 600.024 64.5506 160.75 79.8416 -1279.61 ENERGY: 14800 6384.4653 12309.1974 5102.1371 258.4983 -113458.9537 1109.6456 2.7031 0.0000 35245.2591 -53047.0478 308.7970 -88292.3068 -52862.1528 309.0439 -12507.6408 -254.6625 456432.2328 7.2195 5.7708 SMD 14900 -9.51733 -13.2068 5.51022 0 0 -19.5389 PRESSURE: 14900 -11747.7 -156.462 231.951 -156.462 -11498.8 -28.1272 235.296 -6.90984 -14292.8 GPRESSURE: 14900 378.425 -257.063 -16.1879 -88.6832 521.516 -140.067 67.2773 19.5855 -1547.56 PRESSAVG: 14900 591.45 -111.632 185.727 -111.632 689.248 -39.588 190.269 -19.0546 -1294.5 GPRESSAVG: 14900 597.571 -122.705 191.138 -117.847 689.331 -41.8286 188.265 -28.6063 -1295.38 ENERGY: 14900 6438.2878 12369.0865 5043.0698 232.5939 -113820.3859 1316.3126 2.4526 0.0000 35272.1418 -53146.4409 309.0326 -88418.5827 -52962.2264 309.3182 -12513.1154 -215.8714 455126.9403 -4.6020 -2.8262 SMD 15000 -9.38906 -13.6617 5.48089 0 0 -17.5705 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 15000 -11348.8 -16.6198 442.575 -16.6198 -11346.2 68.4765 440.927 80.4697 -13735.6 GPRESSURE: 15000 871.245 -303.422 186.412 -147.86 930.486 94.8115 316.944 -44.1247 -943.975 PRESSAVG: 15000 469.368 -175.094 81.4201 -175.094 791.106 69.2798 83.0802 85.4843 -1300.53 GPRESSAVG: 15000 474.682 -171.597 95.3747 -172.873 795.821 72.0818 86.8631 89.2307 -1300.36 TIMING: 15000 CPU: 347.301, 0.0232413/step Wall: 347.301, 0.0232413/step, 38.6386 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 6463.7953 12102.5258 5033.7913 232.1568 -113545.1911 1236.0789 1.1026 0.0000 35260.7428 -53214.9977 308.9327 -88475.7405 -53028.7428 309.1592 -12143.5189 285.9186 455494.0956 -13.3525 -9.9523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES SMD 15100 -9.75164 -13.4376 5.7456 0 0 -36.0321 PRESSURE: 15100 -12434.6 0.269401 295.401 0.269401 -11696.9 171.175 298.169 183.807 -14067.2 GPRESSURE: 15100 -37.133 -170.051 187.345 -238.951 568.006 134.718 161.89 50.1378 -1218.89 PRESSAVG: 15100 516.763 -107.813 283.199 -107.813 820.248 24.111 283.076 35.9821 -1292.38 GPRESSAVG: 15100 506.938 -105.159 277.479 -99.3509 813.071 35.3716 282.43 37.9645 -1291.77 ENERGY: 15100 6412.6067 12300.5716 5033.6558 233.1983 -113659.2869 1213.0887 0.7004 0.0000 35299.3150 -53166.1503 309.2706 -88465.4653 -52975.1648 308.6464 -12732.9022 -229.3372 455878.2168 14.8756 9.4139 SMD 15200 -10.4262 -13.1653 5.65558 0 0 -29.8466 PRESSURE: 15200 -12494.3 -213.083 -39.8812 -213.083 -11878.9 40.0109 -38.1994 51.9005 -14105.1 GPRESSURE: 15200 -202.538 -336.887 -10.7262 -98.9864 384.056 4.30516 -111.618 44.4734 -1318.99 PRESSAVG: 15200 565.116 -111.459 21.9419 -111.459 790.48 -58.4132 24.1151 -45.5029 -1224.23 GPRESSAVG: 15200 567.362 -105.91 21.9196 -106.79 790.939 -70.2197 29.3199 -38.0789 -1234.68 ENERGY: 15200 6397.5488 12360.5675 5054.6562 253.5874 -113313.1177 1092.1776 1.7767 0.0000 35037.5072 -53115.2964 306.9768 -88152.8036 -52930.3491 308.8675 -12826.0979 -379.1582 456141.5008 43.7888 41.2075 SMD 15300 -10.9612 -13.0319 5.59 0 0 -25.3595 PRESSURE: 15300 -11097.6 -267.283 302.297 -267.283 -11269.4 -94.3313 306.811 -82.6517 -13103.1 GPRESSURE: 15300 747.539 -95.6781 196.037 -142.056 962.309 14.0111 153.556 9.37414 -519.378 PRESSAVG: 15300 528.353 -113.49 137.682 -113.49 756.012 -101.779 140.846 -90.1018 -1325.59 GPRESSAVG: 15300 524.112 -114.947 130.681 -114.485 758.862 -97.1236 139.283 -94.9218 -1323.34 ENERGY: 15300 6407.8367 12308.6987 5054.1142 246.2905 -113841.5604 1411.1432 3.0583 0.0000 35249.5793 -53160.8394 308.8349 -88410.4187 -52975.7741 308.6869 -11823.3684 396.8234 455923.6341 -13.7422 -13.4564 SMD 15400 -10.4599 -13.2035 5.29938 0 0 -5.23708 PRESSURE: 15400 -11431.8 -299.605 61.0221 -299.605 -11400.5 290.13 71.0488 306.79 -13745.9 GPRESSURE: 15400 471.191 -38.9685 97.3098 -296.341 529.543 238.565 228.592 335.18 -1560.11 PRESSAVG: 15400 623.641 -284.736 122.459 -284.736 727.913 74.7027 129.781 90.0408 -1325.04 GPRESSAVG: 15400 626.697 -288.265 124.164 -292.22 718.198 72.474 127.901 87.5215 -1326.36 ENERGY: 15400 6367.9862 12274.5525 5039.2812 253.0498 -113684.3585 1334.7971 2.2330 0.0000 35249.7523 -53162.7065 308.8364 -88412.4588 -52977.2732 308.8850 -12192.7313 -186.4599 455610.2509 8.8379 6.1780 SMD 15500 -10.448 -13.2926 5.16049 0 0 4.34311 PRESSURE: 15500 -11832.3 -505.215 64.261 -505.215 -11130.1 219.526 72.0733 225.762 -13203.3 GPRESSURE: 15500 223.641 -377.756 270.579 -334.941 713.66 429.684 205.158 151.388 -1330.31 PRESSAVG: 15500 507.804 -181.699 67.9256 -181.699 866.982 127.181 77.542 139.08 -1351.04 GPRESSAVG: 15500 508.462 -181.132 72.5476 -181.32 870.871 122.387 86.0529 150.894 -1352.27 ENERGY: 15500 6342.5094 12276.3954 5050.4366 238.4573 -113462.7926 1038.5062 1.1067 0.0000 35289.7774 -53225.6036 309.1871 -88515.3810 -53037.8048 309.8124 -12055.2539 -131.0024 455758.0954 7.9147 9.0219 SMD 15600 -10.4811 -13.6521 5.21004 0 0 0.830668 PRESSURE: 15600 -11753.8 -75.602 -70.061 -75.602 -11006.8 521.665 -66.3042 529.648 -13159.7 GPRESSURE: 15600 13.2101 55.631 112.107 64.6806 1063.57 191.71 -105.057 372.433 -1072.07 PRESSAVG: 15600 412.863 -101.246 98.1181 -101.246 868.526 122.636 101.756 131.513 -1284.84 GPRESSAVG: 15600 414.292 -98.0224 89.4156 -97.8802 866.643 125.123 93.7447 122.092 -1286.49 ENERGY: 15600 6323.2329 12329.9051 4924.6059 240.0231 -113617.6496 1336.1073 1.1453 0.0000 35226.7251 -53235.9049 308.6347 -88462.6299 -53049.9451 308.7076 -11973.4387 1.5685 455884.2577 -1.1495 -1.8529 SMD 15700 -10.4013 -13.6169 5.28183 0 0 -4.22655 PRESSURE: 15700 -11445.2 -23.0184 -354.755 -23.0184 -10810.5 90.0822 -345.333 102.786 -13066.2 GPRESSURE: 15700 706.103 60.4818 -272.432 -77.7102 1095.99 -14.2947 -34.9508 -1.97353 -837.05 PRESSAVG: 15700 412.23 -45.3302 98.2752 -45.3302 820.597 116.808 106.376 127.629 -1365.82 GPRESSAVG: 15700 417.144 -43.1764 95.6752 -53.1984 824.889 119.336 101.416 135.654 -1357.47 ENERGY: 15700 6432.2474 12288.4950 5040.4734 238.9912 -113545.5531 1071.8936 0.7506 0.0000 35211.8905 -53260.8115 308.5047 -88472.7020 -53078.0184 308.9233 -11773.9636 321.6825 455091.0156 -44.3302 -38.4797 SMD 15800 -10.5197 -13.532 5.5219 0 0 -20.9757 PRESSURE: 15800 -11953.3 -619.608 185.389 -619.608 -11049 243.345 185.759 257.287 -13477.5 GPRESSURE: 15800 389.548 -247.906 125.591 -243.531 1010.77 274.627 294.281 65.322 -1237.5 PRESSAVG: 15800 486.239 -175.401 145.039 -175.401 971.206 -35.8087 150.274 -24.0615 -1349.94 GPRESSAVG: 15800 485.438 -180.34 144.81 -181.871 968.774 -37.1628 157.224 -21.109 -1348.82 ENERGY: 15800 6397.7262 12331.9671 5050.2052 234.6736 -113813.8409 1298.4630 0.5687 0.0000 35240.4357 -53259.8016 308.7548 -88500.2373 -53079.7868 308.8952 -12159.9544 54.2720 454895.9490 35.8353 35.1317 SMD 15900 -10.7725 -13.5277 5.42615 0 0 -14.3926 PRESSURE: 15900 -12489.5 -153.242 -82.4424 -153.242 -10759.2 -11.7271 -81.3668 -0.723778 -13324.4 GPRESSURE: 15900 462.586 -29.5898 71.4365 295.294 1267.94 -187.148 -43.0606 88.2056 -1223.04 PRESSAVG: 15900 389.011 -166.427 22.1146 -166.427 893.964 84.3876 21.7793 95.6423 -1205.85 GPRESSAVG: 15900 396.092 -166.795 32.5745 -162.734 888.995 94.7099 13.1123 84.8452 -1204.48 ENERGY: 15900 6449.4412 12210.3498 5027.8125 239.2126 -113571.9211 1253.0395 0.7582 0.0000 35097.7036 -53293.6037 307.5043 -88391.3073 -53114.3784 308.9122 -12191.0352 169.1619 455350.0471 25.7101 26.8673 SMD 16000 -10.6651 -14.0832 5.87413 0 0 -45.5874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 16000 -12655.9 -279.034 40.7889 -279.034 -11420.9 173.314 34.1148 190.337 -13312.8 GPRESSURE: 16000 350.229 -226.107 171.077 -43.9584 564.756 -3.686 193.536 173.864 -1379.81 PRESSAVG: 16000 398.292 -133.704 131.482 -133.704 808.804 70.2132 128.602 87.3267 -1156.58 GPRESSAVG: 16000 395.946 -138.997 119.226 -127.242 812.396 60.2442 131.917 82.292 -1162.56 TIMING: 16000 CPU: 370.452, 0.0231506/step Wall: 370.452, 0.0231506/step, 38.4814 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 6407.3746 12196.4134 5082.3871 256.7615 -113489.2840 1076.0718 0.7856 0.0000 35269.2827 -53200.2072 309.0075 -88469.4899 -53010.6335 308.9245 -12463.2166 -154.9416 456393.0349 16.8383 15.2610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES SMD 16100 -11.0108 -13.8286 5.99041 0 0 -53.7357 PRESSURE: 16100 -12434.3 -316.962 69.3072 -316.962 -11305.8 -50.3738 62.5303 -30.0192 -13338.3 GPRESSURE: 16100 -17.0641 -300.014 26.3172 -72.7827 595.7 -42.5915 181.693 -64.6724 -1614.36 PRESSAVG: 16100 324.087 -159.414 52.7456 -159.414 758.964 14.3358 45.5218 33.061 -1158.75 GPRESSAVG: 16100 309.864 -165.228 55.7463 -153.124 764.17 13.4148 49.0485 42.846 -1164.03 ENERGY: 16100 6324.6781 12333.4823 5055.8613 262.5994 -113491.0755 1094.6293 1.3130 0.0000 35250.6125 -53167.8996 308.8439 -88418.5122 -52981.2877 308.4523 -12359.4670 -345.2427 457360.0565 -25.2316 -29.9999 SMD 16200 -11.1608 -12.988 6.06225 0 0 -58.7966 PRESSURE: 16200 -11221.4 -177.55 -173.988 -177.55 -11273.7 304.871 -189.652 320.037 -12577.1 GPRESSURE: 16200 1042.18 -156.653 -209.215 61.8419 955.54 200.517 -167.217 235.492 -561.186 PRESSAVG: 16200 379.87 -92.23 69.2411 -92.23 733.802 51.1833 57.9057 68.4163 -1124.89 GPRESSAVG: 16200 381.371 -81.0525 74.956 -100.54 732.062 46.0962 50.1683 66.5151 -1116.46 ENERGY: 16200 6409.6192 12332.5742 5057.4401 245.2228 -113915.5478 1525.0557 1.6458 0.0000 35170.2219 -53173.7681 308.1396 -88343.9900 -52991.5637 308.7752 -11690.7325 478.8447 454952.2219 -3.7398 -1.0103 LDB: ============= START OF LOAD BALANCING ============== 419.487 LDB: ============== END OF LOAD BALANCING =============== 419.487 SMD 16300 -11.3148 -12.8655 5.96162 0 0 -51.8747 PRESSURE: 16300 -12190.9 -97.9004 -306.12 -97.9004 -11638.8 669.729 -315.942 674.976 -13408.1 GPRESSURE: 16300 -289.451 -51.2064 188.013 -46.6882 270.548 345.474 49.5015 281.49 -1287.33 PRESSAVG: 16300 419.813 -43.2256 53.2216 -43.2256 753.982 124.346 40.0389 135.383 -1130.35 GPRESSAVG: 16300 425.585 -48.1786 65.4115 -34.223 755.784 132.746 42.4664 126.481 -1131.46 ENERGY: 16300 6383.8609 12325.7719 5075.1940 259.7988 -113308.7979 997.2100 0.7970 0.0000 35100.0676 -53166.0977 307.5250 -88266.1653 -52980.8607 308.5705 -12412.5826 -435.4094 456848.5095 14.4819 16.6371 LDB: ============= START OF LOAD BALANCING ============== 421.797 LDB: TIME 421.798 LOAD: AVG 1.52791 MAX 1.578 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24796 LDB: TIME 421.798 LOAD: AVG 1.52791 MAX 1.578 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24796 LDB: ============== END OF LOAD BALANCING =============== 421.8 SMD 16400 -11.029 -13.7116 5.98702 0 0 -53.7086 PRESSURE: 16400 -11918.9 -454.449 -291.374 -454.449 -11099 188.225 -298.952 196.25 -13649.5 GPRESSURE: 16400 284.109 -196.085 -150.076 -199.135 694.847 74.7764 -172.614 -27.2927 -1248.28 PRESSAVG: 16400 407.269 -130.009 105.956 -130.009 754.907 36.5063 97.9544 41.0287 -1171.38 GPRESSAVG: 16400 408.03 -121.909 99.4715 -133.451 754.736 35.5833 106.602 53.5562 -1168.9 ENERGY: 16400 6347.5239 12297.5918 5039.8645 245.4879 -113862.3962 1351.5722 0.9111 0.0000 35378.9593 -53200.4856 309.9684 -88579.4449 -53018.2949 309.0478 -12222.4649 -89.7758 455965.1106 -3.0672 -2.0453 SMD 16500 -10.4742 -13.8062 5.8944 0 0 -47.3427 PRESSURE: 16500 -11551.3 -461.049 -5.20462 -461.049 -11012.5 230.227 -4.48857 236.155 -13690.4 GPRESSURE: 16500 891.659 -333.491 -119.013 -149.824 1289.27 155.47 -73.9971 14.6984 -1453.79 PRESSAVG: 16500 512.585 -179.531 131.21 -179.531 834.826 23.098 127.409 29.6323 -1294.22 GPRESSAVG: 16500 517.605 -185.432 121.895 -188.275 834.441 15.6537 125.446 21.5164 -1294.72 ENERGY: 16500 6430.5405 12286.9854 5101.1259 241.1931 -113835.2485 1541.4450 0.4774 0.0000 35042.7337 -53190.7475 307.0226 -88233.4812 -53003.6851 309.3129 -12084.7353 242.3800 456117.2453 17.7295 19.1081 SMD 16600 -10.3622 -13.1841 5.90327 0 0 -48.0285 PRESSURE: 16600 -11506.7 -490.826 28.7175 -490.826 -11954.7 -459.538 20.8809 -442.052 -14259.2 GPRESSURE: 16600 668.553 -353.203 276.72 -100.188 492.186 -205.642 -8.89477 -246.603 -1868.71 PRESSAVG: 16600 470.445 -95.022 87.0674 -95.022 728.254 1.12577 84.062 13.5471 -1193.8 GPRESSAVG: 16600 456.05 -93.1014 89.9122 -82.4119 732.554 0.594259 83.013 22.0611 -1190.14 ENERGY: 16600 6355.6478 12251.1008 5042.2028 261.8321 -113525.9634 1250.4410 0.8152 0.0000 35147.5923 -53216.3314 307.9413 -88363.9237 -53025.6755 309.0723 -12573.5312 -235.9895 456319.3139 1.6321 -0.5131 SMD 16700 -10.7097 -12.744 6.23692 0 0 -71.28 PRESSURE: 16700 -11479.9 -285.065 471.893 -285.065 -11238.5 -233.593 462 -219.895 -13615.8 GPRESSURE: 16700 701.183 -245.155 489.69 -250.379 795.715 -43.0223 283.615 -58.1728 -1270.5 PRESSAVG: 16700 629.353 -105.492 201.345 -105.492 763.325 45.573 193.277 60.1831 -1419.83 GPRESSAVG: 16700 632.323 -114.474 200.477 -109.258 759.635 54.8559 183.737 57.3973 -1428.9 ENERGY: 16700 6373.1644 12399.3168 5050.1218 240.9890 -113553.9607 1170.5177 1.1091 0.0000 35060.8325 -53257.9092 307.1812 -88318.7417 -53079.1312 308.7340 -12111.4008 75.4653 454776.6352 -9.0508 -12.3144 SMD 16800 -10.8305 -12.3131 6.28323 0 0 -74.5672 PRESSURE: 16800 -11813.8 -148.859 158.278 -148.859 -11151.9 169.879 152.941 190.309 -13314.5 GPRESSURE: 16800 493.321 -172.179 146.901 -176.167 891.112 47.9139 50.5283 203.566 -1209.17 PRESSAVG: 16800 488.829 -194.682 141.093 -194.682 871.898 47.7206 134.698 65.0422 -1316.17 GPRESSAVG: 16800 492.16 -193.578 141.477 -198.761 864.841 48.5906 139.628 65.2599 -1318.7 ENERGY: 16800 6437.1363 12232.2165 5073.3699 232.5625 -113681.6331 1368.3380 1.1772 0.0000 35066.0104 -53270.8223 307.2266 -88336.8327 -53085.6788 308.2890 -12093.4076 58.4211 456417.9181 14.8508 12.7681 SMD 16900 -10.3921 -12.7493 6.11028 0 0 -62.6203 PRESSURE: 16900 -11575.1 79 401.669 79 -11526.1 67.2197 402.222 85.2373 -13129.2 GPRESSURE: 16900 574.222 79.2617 124.821 60.5768 478.866 -42.5376 54.9615 -67.3454 -1171.06 PRESSAVG: 16900 582.114 -97.0117 165.853 -97.0117 766.973 182.147 162.363 201.73 -1363.25 GPRESSAVG: 16900 574.581 -90.0169 156.212 -96.209 776.364 179.022 156.908 198.245 -1360.15 ENERGY: 16900 6361.2626 12193.4892 5047.1080 222.8183 -113736.5963 1475.9337 1.3878 0.0000 35238.7243 -53195.8724 308.7398 -88434.5967 -53015.7028 308.6659 -12076.7733 -39.3236 456490.6363 -4.7202 -3.0693 SMD 17000 -10.0997 -13.3633 5.71921 0 0 -35.5182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 17000 -12082.3 -232.353 -29.0713 -232.353 -10994.8 64.3314 -28.0032 85.3916 -13954.7 GPRESSURE: 17000 334.57 -88.1038 115.432 -46.1291 921.366 -77.992 -141.626 -65.8116 -1654.67 PRESSAVG: 17000 518.511 -85.2509 93.262 -85.2509 784.45 95.8625 95.9819 115.782 -1264.76 GPRESSAVG: 17000 524.162 -87.1111 108.247 -75.2627 779.647 84.2275 99.0981 110.783 -1266.95 TIMING: 17000 CPU: 393.537, 0.0230853/step Wall: 393.537, 0.0230853/step, 38.3665 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17000 6357.2483 12251.3488 5078.2866 232.7930 -113556.5596 1280.1899 1.0474 0.0000 35077.3773 -53278.2684 307.3262 -88355.6457 -53093.2703 308.1869 -12343.9460 -132.9104 457325.2325 12.7331 12.2861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES SMD 17100 -10.0391 -13.3924 5.4292 0 0 -15.4382 PRESSURE: 17100 -11340.8 -330.035 539.708 -330.035 -10729.4 455.749 544.128 463.164 -12492.2 GPRESSURE: 17100 1016.92 -201.619 289.686 -206.908 1263.52 409.988 299.858 208.831 -443.364 PRESSAVG: 17100 440.126 -86.8786 111.661 -86.8786 649.421 134.438 115.659 150.153 -1177.88 GPRESSAVG: 17100 441.596 -89.7569 107.693 -86.5708 649.168 140.121 112.941 157.673 -1173.98 ENERGY: 17100 6315.4138 12295.8230 5027.8342 260.1547 -113601.9811 1390.3719 0.4280 0.0000 35062.4851 -53249.4704 307.1957 -88311.9554 -53073.0532 308.4265 -11520.8061 612.3619 456072.9978 -29.4441 -27.7393 SMD 17200 -10.2721 -12.8232 5.14382 0 0 4.31987 PRESSURE: 17200 -11501.3 -375.638 387.148 -375.638 -12145.3 -266.651 382.388 -255.836 -13492.1 GPRESSURE: 17200 592.159 -203.451 302.403 -131.931 133.773 -177.837 423.183 -104.519 -1435.23 PRESSAVG: 17200 548.554 -182.501 169.861 -182.501 676.969 59.3572 169.819 67.0324 -1178.33 GPRESSAVG: 17200 546.528 -181.157 164.62 -192.36 681.258 74.0577 183.65 71.4102 -1170.41 ENERGY: 17200 6305.7867 12340.8134 5027.1660 252.4406 -113708.3802 1346.2487 0.4151 0.0000 35118.9238 -53316.5859 307.6902 -88435.5097 -53130.3458 309.0596 -12379.5511 -236.4336 456942.1544 15.7315 19.1252 SMD 17300 -10.3815 -12.3466 5.32359 0 0 -8.23961 PRESSURE: 17300 -11911.1 -192.277 243.782 -192.277 -12289.2 42.9021 246.563 57.7154 -14018.4 GPRESSURE: 17300 375.773 -111.611 148.35 22.0064 63.339 65.0859 150.253 -15.322 -1674.82 PRESSAVG: 17300 603.906 -92.0131 76.1631 -92.0131 593.056 -84.4667 75.5979 -71.0954 -1212.99 GPRESSAVG: 17300 603.232 -92.1076 81.3925 -88.6032 590.97 -92.427 70.1053 -72.9228 -1221.51 ENERGY: 17300 6372.2116 12199.3212 5096.3038 243.5642 -113306.6848 1017.6099 0.9460 0.0000 34975.2904 -53401.4377 306.4317 -88376.7281 -53214.4795 307.1639 -12739.5582 -411.9023 457643.8707 -5.3409 -9.1025 SMD 17400 -9.99347 -12.1864 5.9687 0 0 -53.1307 PRESSURE: 17400 -11455.5 385.945 57.3839 385.945 -11802.3 106.983 63.0375 120.27 -13211.2 GPRESSURE: 17400 778.323 126.33 8.28101 246.204 647.492 30.4433 46.2619 287.502 -1083.05 PRESSAVG: 17400 607.856 -55.7309 103.605 -55.7309 556.432 -91.2086 109.358 -75.7079 -1150.84 GPRESSAVG: 17400 611.133 -54.1626 99.7827 -55.8011 555.084 -88.968 110.308 -66.5092 -1150.17 ENERGY: 17400 6273.0287 12338.1926 5119.8302 231.8405 -113554.8626 1420.3669 1.0162 0.0000 34878.9044 -53291.6831 305.5873 -88170.5875 -53108.5442 307.2088 -12156.3365 114.2561 456062.7884 4.4823 5.3504 SMD 17500 -10.0923 -12.033 6.09897 0 0 -62.2512 PRESSURE: 17500 -10906.4 75.4971 388.623 75.4971 -11596.4 -296.578 382.181 -283.538 -12756.8 GPRESSURE: 17500 936.1 176.089 279.115 -89.3404 783.755 -142.346 152.373 -37.3716 -724.438 PRESSAVG: 17500 556.05 91.1526 213.2 91.1526 530.25 -36.5536 212.909 -24.5967 -1128.68 GPRESSAVG: 17500 557.424 94.7243 212.327 77.6033 532.894 -38.1387 210.167 -34.7045 -1125.47 ENERGY: 17500 6344.7187 12183.1648 4999.0980 217.8359 -113648.3016 1461.0878 0.7215 0.0000 35139.6903 -53301.9846 307.8721 -88441.6749 -53113.9972 307.4992 -11753.2074 331.8057 456219.2153 -14.1278 -11.7179 SMD 17600 -10.2313 -12.5631 5.88978 0 0 -47.7865 PRESSURE: 17600 -11611.8 19.0879 361.752 19.0879 -11628.8 229.483 351.819 234.326 -13061.5 GPRESSURE: 17600 765.855 55.8074 309.115 -204.854 732.079 308.482 317.027 379.275 -867.95 PRESSAVG: 17600 496.85 -9.50604 188.433 -9.50604 667.102 8.46722 180.967 18.5167 -1302.33 GPRESSAVG: 17600 496.438 -7.63784 189.954 -12.8945 662.538 2.59625 183.347 10.2699 -1294.94 ENERGY: 17600 6348.4628 12291.9940 5090.0872 255.7473 -113786.9654 1292.4507 0.4261 0.0000 35222.7605 -53285.0368 308.5999 -88507.7973 -53104.9521 308.0010 -12100.7096 209.9947 455360.8632 -46.1247 -45.3215 SMD 17700 -10.1411 -12.8331 5.70022 0 0 -34.6853 PRESSURE: 17700 -11702.8 120.68 300.034 120.68 -11828 -258.819 295.002 -240.947 -13915.3 GPRESSURE: 17700 486.956 -51.7706 285.03 -55.0303 485.734 -433.572 365.549 -308.905 -1746.12 PRESSAVG: 17700 559.684 -74.6905 255.521 -74.6905 738.474 -26.0682 247.485 -14.3795 -1191.37 GPRESSAVG: 17700 563.662 -74.4393 256.928 -67.8257 739.422 -21.914 244.582 -1.32774 -1195.15 ENERGY: 17700 6405.2990 12402.1198 5083.5281 235.1592 -113572.5805 1168.9902 1.1398 0.0000 35055.5657 -53220.7788 307.1351 -88276.3445 -53046.0229 308.5087 -12482.0512 -257.8095 455319.3192 35.5950 35.9777 SMD 17800 -10.0918 -12.9431 5.91646 0 0 -49.7792 PRESSURE: 17800 -11773.3 116.139 373.659 116.139 -11814 45.1963 368.36 69.8598 -13519.9 GPRESSURE: 17800 428.354 -86.617 475.863 -47.1369 696.339 -2.08795 58.0752 25.8487 -1159.65 PRESSAVG: 17800 592.515 -74.4189 143.467 -74.4189 746.976 13.1467 137.285 34.3391 -1249.64 GPRESSAVG: 17800 581.883 -75.3559 147.931 -73.4576 742.54 13.3692 146.699 23.5074 -1253.27 ENERGY: 17800 6354.0420 12345.9757 5071.3202 256.7926 -113506.6851 1134.7056 1.2686 0.0000 35137.4403 -53205.1401 307.8524 -88342.5803 -53022.9333 309.0317 -12369.0794 -11.6522 456301.6151 29.9505 23.7189 SMD 17900 -9.59826 -12.8759 5.66419 0 0 -32.3212 PRESSURE: 17900 -11413 -28.0268 567.236 -28.0268 -11589.4 58.3566 556.546 81.4633 -13877.9 GPRESSURE: 17900 477.255 -53.8364 467.127 -23.6112 810.58 -2.93951 248.674 267.346 -1195.07 PRESSAVG: 17900 611.034 -8.0674 169.022 -8.0674 707.36 20.9998 162.797 43.259 -1329.99 GPRESSAVG: 17900 606.77 -6.00247 165.023 -6.94734 712.217 18.543 159.957 44.9815 -1330.24 ENERGY: 17900 6418.1897 12261.0243 5026.5787 259.8858 -113531.9642 1354.2532 1.8084 0.0000 35083.2471 -53126.9769 307.3776 -88210.2241 -52939.7685 307.8522 -12293.4554 30.9224 457583.1797 -3.8660 -3.7526 SMD 18000 -8.98559 -12.6385 5.66628 0 0 -32.5355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 18000 -11118.1 265.34 128.153 265.34 -11450.8 -33.4596 112.728 -14.6001 -13509.9 GPRESSURE: 18000 738.155 125.991 31.1108 62.1707 724.822 -315.915 126.942 -61.2534 -1111.5 PRESSAVG: 18000 613.158 -63.7841 176.971 -63.7841 629.505 16.8195 164.391 40.5146 -1276.59 GPRESSAVG: 18000 616.803 -73.7772 172.889 -69.1453 625.776 11.6811 162.732 38.8208 -1279.67 TIMING: 18000 CPU: 416.744, 0.023207/step Wall: 416.744, 0.023207/step, 38.5623 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 6324.6536 12263.3789 5006.0002 253.1210 -113398.9163 1312.4935 1.9882 0.0000 35107.5713 -53129.7095 307.5907 -88237.2808 -52942.0376 308.8326 -12026.2529 117.1595 456889.7511 -11.3097 -12.3642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES SMD 18100 -9.24578 -11.798 5.28331 0 0 -5.99686 PRESSURE: 18100 -11662.3 -50.3175 314.042 -50.3175 -11886.3 247.213 303.682 264.722 -13532.9 GPRESSURE: 18100 695.127 -52.5691 88.2919 -187.601 352.647 108.943 248.642 12.4376 -1079.39 PRESSAVG: 18100 591.057 8.6837 135.474 8.6837 578.972 -72.9882 122.745 -60.8576 -1214.47 GPRESSAVG: 18100 593.653 16.2045 134.585 9.34264 583.07 -63.0689 122.275 -59.4379 -1214.84 ENERGY: 18100 6351.1012 12222.1289 4976.3759 249.6666 -113638.8075 1322.6732 1.5031 0.0000 35357.3492 -53158.0095 309.7791 -88515.3587 -52970.0711 308.7100 -12360.5084 -10.5379 456532.1604 -14.8139 -12.7043 SMD 18200 -9.3236 -11.911 5.17721 -0 -0 1.3055 PRESSURE: 18200 -11532.5 -15.183 435.34 -15.183 -11613.3 311.2 424.951 317.148 -13743.8 GPRESSURE: 18200 514.124 -89.3617 329.007 -141.456 461.525 148.902 273.066 203.311 -1737.42 PRESSAVG: 18200 623.728 -97.4434 230.287 -97.4434 635.895 114.817 219.557 127.228 -1375.96 GPRESSAVG: 18200 622.565 -101.182 242.264 -90.2219 635.083 100.377 216.627 132.409 -1381.53 ENERGY: 18200 6454.4318 12336.3378 5021.3029 239.5456 -113562.0935 1315.4139 0.7050 0.0000 34943.2650 -53251.0914 306.1512 -88194.3564 -53067.9522 308.1785 -12296.5365 -253.9224 456452.3682 -38.7784 -41.2927 SMD 18300 -9.60354 -12.7095 5.41104 0 0 -15.0103 PRESSURE: 18300 -11409.4 -498.267 118.093 -498.267 -11696.8 416.733 114.447 423.492 -13225.3 GPRESSURE: 18300 480.271 -196.955 107.175 -280.924 361.966 75.4523 -101.721 200.361 -1223.58 PRESSAVG: 18300 618.469 -61.3154 155.574 -61.3154 646.272 46.7124 150.717 54.2048 -1188.97 GPRESSAVG: 18300 615.242 -56.5564 160.34 -60.5416 650.625 62.3039 151.816 50.6991 -1188.17 ENERGY: 18300 6408.8987 12278.2282 5074.7606 248.4183 -113527.1618 1192.5293 0.5240 0.0000 35021.5199 -53302.2829 306.8368 -88323.8028 -53116.6908 308.3302 -12110.4940 -127.1129 457118.7975 25.2554 25.8999 SMD 18400 -10.1911 -13.602 5.59777 0 0 -28.0534 PRESSURE: 18400 -11178.2 -244.414 21.0569 -244.414 -11288.3 120.986 20.0909 126.576 -12932.2 GPRESSURE: 18400 840.124 -213.337 -12.6073 -121.767 778.657 -40.7478 -42.8317 160.318 -875.215 PRESSAVG: 18400 603.861 -51.4028 105.37 -51.4028 621.857 122.225 103.019 126.422 -1215.19 GPRESSAVG: 18400 611.246 -55.0896 94.9164 -64.4606 617.6 113.027 97.6426 118.766 -1207.89 ENERGY: 18400 6474.7659 12241.4485 4993.8786 229.4110 -113778.1361 1450.2076 1.5416 0.0000 35097.8891 -53288.9939 307.5059 -88386.8830 -53101.2629 307.8094 -11799.5614 247.8552 456988.5670 3.5081 6.9866 SMD 18500 -10.3944 -14.3039 5.31671 0 0 -8.59498 PRESSURE: 18500 -11697.1 -9.09787 5.9718 -9.09787 -10980.3 -176.685 10.9428 -180.057 -13100.5 GPRESSURE: 18500 398.932 22.3692 139.103 103.516 1121.48 -150.018 59.9622 -38.2879 -1084.92 PRESSAVG: 18500 604.416 -141.715 50.4949 -141.715 713.297 89.8549 52.8921 88.0105 -1257.85 GPRESSAVG: 18500 602.532 -149.366 60.6417 -127.287 718.065 84.7164 49.6782 98.1812 -1263.3 ENERGY: 18500 6332.2411 12138.3554 5052.5914 249.6902 -113820.0440 1520.0594 2.2602 0.0000 35190.0270 -53334.8193 308.3131 -88524.8463 -53139.0300 308.6254 -11925.9326 145.1665 457267.4287 19.9543 19.0973 SMD 18600 -10.3336 -13.7564 5.20269 0 0 -0.742465 PRESSURE: 18600 -11455.9 -64.3589 -273.852 -64.3589 -11506.4 199.323 -270.347 197.526 -13221 GPRESSURE: 18600 611.259 -108.663 23.9937 -160.651 529.381 184.718 -75.715 124.936 -1136.5 PRESSAVG: 18600 484.331 -0.461325 34.7415 -0.461325 707.495 121.544 37.6488 120.123 -1259.49 GPRESSAVG: 18600 485.748 -0.474647 28.913 -2.54331 706.401 127.933 50.0981 119.237 -1253.88 ENERGY: 18600 6330.4274 12267.1562 5055.6235 243.1779 -113798.2955 1461.9953 2.0023 0.0000 35071.4076 -53366.5053 307.2739 -88437.9129 -53185.2178 307.9629 -12061.1049 1.3795 456305.4312 -22.5537 -20.5760 SMD 18700 -10.5931 -13.4712 5.57029 0 0 -26.353 PRESSURE: 18700 -12009.3 -90.9472 -144.009 -90.9472 -11747.6 541.533 -138.372 548.1 -13941.7 GPRESSURE: 18700 552.043 -262.015 6.78327 -245.827 721.687 304.96 235.241 369.522 -1637.41 PRESSAVG: 18700 494.866 -20.8993 206.094 -20.8993 829.2 208.003 210.789 211.332 -1272.15 GPRESSAVG: 18700 499.753 -16.7226 207.91 -18.6633 830.649 209.389 204.543 198.454 -1261.28 ENERGY: 18700 6432.6749 12187.0019 5032.2272 245.8154 -113295.0473 1075.3548 1.8491 0.0000 35000.7841 -53319.3398 306.6551 -88320.1240 -53142.2685 307.8592 -12566.1931 -121.2251 456630.1050 17.3069 23.0406 SMD 18800 -10.5676 -13.1414 5.42425 0 0 -16.2752 PRESSURE: 18800 -12212.4 116.46 31.2477 116.46 -12085.3 246.36 37.271 255.812 -13519.6 GPRESSURE: 18800 445.549 81.6119 -86.5433 -14.9628 709.021 143.239 153.241 14.628 -1304.52 PRESSAVG: 18800 386.638 -147.47 26.6134 -147.47 834.985 145.466 31.2285 153.297 -1314.23 GPRESSAVG: 18800 390.446 -142.562 8.10418 -151.409 829.816 149.852 42.8737 148.911 -1318.68 ENERGY: 18800 6444.3740 12259.8062 5038.3332 260.3310 -113641.3269 1358.3413 1.7755 0.0000 34979.2340 -53299.1318 306.4663 -88278.3658 -53114.6127 307.1715 -12605.7587 -49.9848 456182.6341 -30.8677 -32.8060 SMD 18900 -10.4661 -13.242 5.37317 0 0 -12.7956 PRESSURE: 18900 -12155.4 -24.7271 200.54 -24.7271 -12142.8 303.69 198.724 322.267 -13113.5 GPRESSURE: 18900 376.566 184.517 7.60278 14.9152 592.775 155.533 -121.392 1.89161 -1163.52 PRESSAVG: 18900 556.011 -109.506 81.2086 -109.506 792.306 112.976 79.4146 127.703 -1243.14 GPRESSAVG: 18900 543.084 -110.314 93.2129 -110.477 793.882 106.52 70.3772 139.123 -1249.02 ENERGY: 18900 6344.5292 12145.2693 5059.4246 255.7566 -113511.1995 1299.9754 1.6993 0.0000 35139.6338 -53264.9113 307.8716 -88404.5451 -53086.0076 308.1820 -12470.5619 -64.7263 456435.3915 35.0593 29.3163 SMD 19000 -10.1983 -13.0736 5.3325 0 0 -10.0398 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 19000 -12188.9 -187.398 144.946 -187.398 -11651.9 286.734 132.361 306.424 -13608.2 GPRESSURE: 19000 300.171 -234.025 86.9718 -1.63342 735.177 263.984 -7.19361 157.11 -1222.15 PRESSAVG: 19000 553.572 -4.59062 109.28 -4.59062 687.307 1.9488 102.039 23.5535 -1327.76 GPRESSAVG: 19000 554.203 -2.51682 106.639 -4.87911 687.108 5.0912 98.9305 32.6354 -1329.85 TIMING: 19000 CPU: 439.789, 0.023045/step Wall: 439.789, 0.023045/step, 38.2867 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19000 6397.2167 12307.0138 5052.6831 241.4602 -113463.7450 1257.0777 2.2512 0.0000 35011.5917 -53194.4506 306.7498 -88206.0423 -53014.8843 308.1173 -12482.9954 -62.2681 456709.0394 -28.9605 -29.5132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES SMD 19100 -9.74803 -12.8151 5.17796 0 0 0.627856 PRESSURE: 19100 -12180.4 106.899 310.675 106.899 -11789.8 -15.4321 300.358 -1.61785 -13889.3 GPRESSURE: 19100 175.31 95.063 353.24 180.913 306.3 -74.7464 252.566 147.467 -1571.67 PRESSAVG: 19100 577.037 19.6722 118.882 19.6722 738.909 114.252 104.256 131.772 -1254.22 GPRESSAVG: 19100 576.438 16.4862 124.566 25.6425 735.736 115.063 102.958 133.578 -1251.63 ENERGY: 19100 6363.4431 12228.6968 4995.1933 243.3796 -113370.5793 1178.9440 1.9008 0.0000 35070.0423 -53288.9794 307.2619 -88359.0217 -53108.4534 308.4937 -12619.8089 -363.3520 456322.9417 20.5756 20.1826 SMD 19200 -9.70941 -12.8772 4.66495 0 0 36.2022 PRESSURE: 19200 -11512.3 74.173 -409.907 74.173 -10930.8 236.167 -413.889 234.284 -13750.8 GPRESSURE: 19200 595.294 2.67404 -309.879 -0.84295 817.538 81.3659 -381.481 216.532 -1479 PRESSAVG: 19200 571.287 -13.9947 43.2112 -13.9947 831.002 28.1484 33.369 35.1364 -1324.52 GPRESSAVG: 19200 567.148 -9.14757 48.0777 -21.0271 832.768 24.9849 34.5011 35.4698 -1334.43 ENERGY: 19200 6393.1649 12227.0611 5011.0088 252.7013 -113599.9251 1307.3234 1.2350 0.0000 35130.2090 -53277.2216 307.7890 -88407.4306 -53091.0487 308.2514 -12064.6263 -22.0560 456466.8180 25.9238 21.8298 SMD 19300 -10.1061 -13.1174 4.70331 0 0 33.4677 PRESSURE: 19300 -11835.4 20.2991 64.2247 20.2991 -11062.6 23.1662 60.0355 15.2745 -13304.4 GPRESSURE: 19300 534.301 92.5718 87.4941 -75.761 849.739 4.79926 88.2017 191.731 -975.643 PRESSAVG: 19300 577.107 11.9548 30.0129 11.9548 825.916 2.19448 25.833 -0.254035 -1280.04 GPRESSAVG: 19300 591.611 6.61677 21.939 12.205 823.89 7.26539 33.2738 -5.05198 -1282.09 ENERGY: 19300 6418.3849 12211.2141 5066.2978 259.9381 -113889.8002 1567.2599 1.2469 0.0000 35078.0230 -53287.4354 307.3318 -88365.4584 -53107.4535 309.3626 -12067.4835 136.1325 455540.6754 40.9936 44.4703 SMD 19400 -10.5785 -13.3399 5.4298 0 0 -17.0778 PRESSURE: 19400 -11369 -268.293 486.529 -268.293 -11540.1 -45.4258 483.847 -47.1539 -13451.3 GPRESSURE: 19400 724.429 -265.976 382.609 -42.8553 457.943 -17.4321 270.4 27.8421 -1285.74 PRESSAVG: 19400 546.992 -63.3338 135.717 -63.3338 739.504 -5.94464 130.75 -13.9187 -1267.51 GPRESSAVG: 19400 544.217 -63.4895 132.365 -62.971 741.241 10.3255 129.57 -20.3887 -1254.98 ENERGY: 19400 6288.1708 12281.1560 5048.9439 258.5089 -113721.1184 1350.5431 1.3123 0.0000 35208.9545 -53283.5288 308.4790 -88492.4833 -53098.7505 308.4490 -12120.1270 -34.4549 457354.8101 6.3275 10.1589 SMD 19500 -10.7762 -13.0896 5.49055 0 0 -21.3683 PRESSURE: 19500 -11608.5 -303.693 279.455 -303.693 -10655.9 102.106 273.428 100.429 -12447.1 GPRESSURE: 19500 821.648 -56.644 164.078 -127.538 1361.44 -23.9975 99.6343 -29.8152 -261.038 PRESSAVG: 19500 503.823 -19.165 118.548 -19.165 684.14 -51.0093 117.34 -50.7684 -1169.19 GPRESSAVG: 19500 497.545 -23.8641 125.989 -30.1294 694.275 -61.5924 108.237 -44.0655 -1173.06 ENERGY: 19500 6339.8240 12166.9172 5021.9862 239.7846 -113783.8244 1582.9114 1.3192 0.0000 35094.6204 -53336.4613 307.4772 -88431.0818 -53145.1748 307.2677 -11570.5214 640.6848 457417.0018 6.2566 6.2537 SMD 19600 -10.288 -12.6715 5.04532 0 0 9.49661 PRESSURE: 19600 -12596.4 -172.497 -6.16546 -172.497 -11149 -169.675 -8.57461 -171.371 -14068.6 GPRESSURE: 19600 -60.9219 -38.629 -114.293 -92.2513 817.523 -81.1248 -53.6508 -272.442 -1944.07 PRESSAVG: 19600 412.767 -17.7836 72.2942 -17.7836 854.198 -32.6288 69.6671 -31.6909 -1257.98 GPRESSAVG: 19600 414.901 -11.3035 80.5643 -8.71421 851.536 -29.1669 77.1025 -48.0141 -1248.22 ENERGY: 19600 6372.6224 12236.8725 5070.5996 256.5612 -113935.9372 1441.3449 0.5625 0.0000 35231.3802 -53325.9939 308.6754 -88557.3741 -53137.7405 308.2841 -12604.6653 -395.8234 456663.0290 2.9938 6.0726 SMD 19700 -9.80848 -12.8323 4.4702 0 0 49.386 PRESSURE: 19700 -11201.5 55.0908 159.929 55.0908 -11205 -38.5155 156.542 -35.4572 -12951.2 GPRESSURE: 19700 987.61 38.3284 106.358 -93.1524 1110.27 42.4718 186.325 -146.804 -929.271 PRESSAVG: 19700 497.315 -70.2129 164.857 -70.2129 894.815 13.9377 161.36 13.3436 -1324.21 GPRESSAVG: 19700 493.063 -84.4086 164.848 -62.3824 890.622 13.6601 153.536 29.6398 -1334.47 ENERGY: 19700 6270.3073 12076.5372 5092.1332 243.8174 -113347.4314 1358.0882 0.1281 0.0000 34875.3374 -53431.0826 305.5560 -88306.4200 -53244.5591 307.3931 -11785.8972 389.5358 456100.8436 22.6415 16.4058 SMD 19800 -9.43067 -12.9292 5.21911 0 0 -2.71715 PRESSURE: 19800 -12226.8 147.384 -3.79025 147.384 -11473.2 177.404 -3.48956 181.508 -14053.3 GPRESSURE: 19800 58.079 16.1751 176.302 76.3052 472.297 19.0305 246.298 -98.4713 -1706.52 PRESSAVG: 19800 443.57 21.6457 70.9092 21.6457 803.351 31.0585 67.6568 33.7669 -1234.08 GPRESSAVG: 19800 448.441 31.5241 70.9417 11.9498 800.928 25.8047 70.8415 22.8585 -1234.92 ENERGY: 19800 6276.2061 12292.2676 5032.4274 233.6358 -113344.9771 1082.0961 0.2429 0.0000 35008.7842 -53419.3169 306.7252 -88428.1012 -53238.9125 307.3371 -12584.4165 -392.0492 456629.8987 4.2798 4.8183 SMD 19900 -9.86664 -12.9997 5.14876 0 0 2.1009 PRESSURE: 19900 -11913 220.814 55.5835 220.814 -11311.7 175.832 54.3742 183.619 -13859.6 GPRESSURE: 19900 461.842 110.995 73.1121 136.487 621.846 144.742 151.502 7.5211 -1494.79 PRESSAVG: 19900 400.527 -6.62299 219.275 -6.62299 686.756 102.359 215.961 107.021 -1195.02 GPRESSAVG: 19900 402.548 -9.13926 219.001 -8.11838 691.936 99.558 218.317 115.917 -1189.31 ENERGY: 19900 6339.5369 12315.0576 5051.4970 260.6757 -113834.1431 1318.4535 0.1563 0.0000 35074.9186 -53473.8475 307.3046 -88548.7660 -53287.9788 307.3286 -12361.4155 -137.0348 456634.7165 -35.9138 -31.6082 SMDTITLE: TS CURRENT_POSITION FORCE SMD 20000 -10.7975 -12.911 5.01608 0 0 11.2497 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 20000 -12129 31.0375 202.429 31.0375 -10858.4 442.815 207.24 450.652 -13327 GPRESSURE: 20000 366.232 -290.091 296.488 -280.287 1056.02 256.655 193.989 308.324 -1083.62 PRESSAVG: 20000 386.53 -66.0667 227.319 -66.0667 772.258 9.63057 230.207 15.2512 -1139.91 GPRESSAVG: 20000 389.674 -63.4746 222.088 -63.9672 771.621 6.455 228.178 18.1573 -1141.08 TIMING: 20000 CPU: 462.951, 0.0231624/step Wall: 462.951, 0.0231624/step, 38.4754 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 6301.3472 12153.5816 4980.7789 261.8240 -113767.5964 1466.9625 1.3488 0.0000 35118.0511 -53483.7023 307.6825 -88601.7534 -53298.3436 307.5225 -12104.8012 112.8750 455984.3032 6.2941 6.7371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES SMD 20100 -11.2882 -13.2175 5.06916 0 0 7.49252 PRESSURE: 20100 -12494.9 275.071 209.501 275.071 -12035.1 21.6874 210.871 27.348 -13662.1 GPRESSURE: 20100 165.405 73.4043 169.623 8.84195 203.548 -4.81588 314.62 53.6826 -1304.48 PRESSAVG: 20100 479.897 30.7394 100.322 30.7394 710.717 87.8924 104.142 95.4451 -1134.16 GPRESSAVG: 20100 483.21 25.6351 97.2069 33.7139 708.804 95.5449 97.337 90.4411 -1131.29 ENERGY: 20100 6429.4399 12198.8365 5009.9350 257.6356 -113467.1257 1062.1571 0.7708 0.0000 34935.0316 -53573.3192 306.0790 -88508.3508 -53389.1075 307.0531 -12730.7010 -311.8432 456975.4639 18.8166 20.2412 SMD 20200 -10.8083 -13.4901 5.18388 0 0 -0.547777 PRESSURE: 20200 -11858.1 495.047 -63.7293 495.047 -11500.1 22.0054 -61.773 28.8043 -13093.6 GPRESSURE: 20200 478.575 188.782 40.264 161.246 752.411 -67.7355 160.463 145.891 -1205.99 PRESSAVG: 20200 491.943 -21.5468 179.453 -21.5468 686.808 56.9525 180.913 63.0568 -1065.82 GPRESSAVG: 20200 480.281 -6.02907 184.678 -36.313 693.943 58.1988 190.181 61.6968 -1068.58 ENERGY: 20200 6384.8660 12006.0954 5026.6728 231.2844 -113554.4062 1364.3270 1.7023 0.0000 34939.4205 -53600.0378 306.1175 -88539.4583 -53417.6913 307.1835 -12150.5849 8.3329 456734.9277 37.6437 35.2161 LDB: ============= START OF LOAD BALANCING ============== 511.965 LDB: ============== END OF LOAD BALANCING =============== 511.966 SMD 20300 -10.2742 -12.8905 4.96289 0 0 14.7371 PRESSURE: 20300 -12673.6 -10.2927 429.099 -10.2927 -11135.3 -199.917 429.41 -189.696 -12547.3 GPRESSURE: 20300 49.1142 -89.0023 278.38 -190.817 948.847 -102.102 343.391 -51.5015 -914.496 PRESSAVG: 20300 416.913 44.1171 144.771 44.1171 636.439 -44.533 146.942 -35.8296 -1121.23 GPRESSAVG: 20300 424.114 40.0279 140.788 56.1005 634.937 -53.2935 141.213 -37.7657 -1130.73 ENERGY: 20300 6341.0844 12240.0757 5076.5752 227.6582 -113735.9913 1403.9357 1.1516 0.0000 34870.3690 -53575.1416 305.5125 -88445.5106 -53387.4564 306.6094 -12118.7331 27.8216 455725.5209 -22.6242 -23.8931 LDB: ============= START OF LOAD BALANCING ============== 514.28 LDB: TIME 514.281 LOAD: AVG 1.53147 MAX 1.57098 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2527 LDB: TIME 514.282 LOAD: AVG 1.53147 MAX 1.57098 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2527 LDB: ============== END OF LOAD BALANCING =============== 514.283 SMD 20400 -9.76499 -12.6582 5.05663 0 0 8.15485 PRESSURE: 20400 -12186.5 78.2656 85.4085 78.2656 -11079.2 -59.8326 88.6114 -54.6754 -12913.1 GPRESSURE: 20400 809.052 71.3773 41.0749 35.1673 1146.76 3.08928 160.217 -0.758384 -911.799 PRESSAVG: 20400 384.93 -62.5523 215.648 -62.5523 702.548 20.1985 216.981 29.6562 -1133.78 GPRESSAVG: 20400 392.831 -55.6284 208.622 -61.7339 697.891 16.0451 224.385 30.9564 -1127.45 ENERGY: 20400 6312.9827 12131.5691 5076.2599 226.8203 -113898.7690 1351.3958 0.7139 0.0000 35201.7059 -53597.3215 308.4155 -88799.0274 -53409.4813 307.0435 -12059.5876 348.0046 455179.6311 -15.4346 -12.2411 SMD 20500 -9.77281 -12.6897 4.82657 0 0 24.0695 PRESSURE: 20500 -11861.2 -165.946 153.885 -165.946 -11982.2 -366.517 151.824 -356.128 -13630.3 GPRESSURE: 20500 476.325 -56.5662 133.888 -195.625 643.025 -234.94 43.1468 -148.19 -1569.16 PRESSAVG: 20500 580.503 46.3724 250.474 46.3724 718.244 -16.4895 252.686 -11.0329 -1250.68 GPRESSAVG: 20500 568.603 35.9318 255.227 49.3832 713.32 -6.39516 255.032 -13.1225 -1245.36 ENERGY: 20500 6386.9453 12146.6369 5081.1479 246.6472 -113559.4637 1237.2586 0.9182 0.0000 34871.8751 -53588.0344 305.5257 -88459.9095 -53406.5052 306.5724 -12491.2216 -149.9364 454269.1728 16.0239 12.1884 SMD 20600 -9.63734 -12.9441 5.12441 0 0 3.30672 PRESSURE: 20600 -11774.1 -99.79 277.437 -99.79 -11929.7 127.869 276.095 142.976 -13884.6 GPRESSURE: 20600 819.924 -24.9156 117.198 1.12289 596.076 160.041 -92.637 84.6629 -1393.08 PRESSAVG: 20600 683.947 -88.2045 151.037 -88.2045 643.078 -78.6932 147.125 -64.0988 -1302.29 GPRESSAVG: 20600 685.512 -81.803 154.192 -95.0287 647.743 -82.1531 127.601 -68.4232 -1310.55 ENERGY: 20600 6342.0592 12265.0151 5071.1500 248.6985 -113774.8791 1323.3041 0.9536 0.0000 34973.0135 -53550.6851 306.4118 -88523.6986 -53363.2726 307.7318 -12529.4742 7.6388 454429.3832 8.2434 7.5692 SMD 20700 -10.064 -12.8985 5.33902 0 0 -11.6742 PRESSURE: 20700 -12152.8 -123.925 458.373 -123.925 -11800.8 -31.1966 466.827 -20.7752 -13967.4 GPRESSURE: 20700 304.769 64.2356 430.023 120.39 583.195 15.4118 245.244 46.9491 -1525.23 PRESSAVG: 20700 628.767 -142.498 245.997 -142.498 583.939 -24.5836 250.487 -7.71419 -1228.44 GPRESSAVG: 20700 626.603 -139.683 241.478 -143.805 583.887 -20.3947 266.642 -2.673 -1223.19 ENERGY: 20700 6354.2565 12203.6853 5099.6312 247.3004 -113386.3751 1041.6611 0.5294 0.0000 34837.4236 -53601.8876 305.2238 -88439.3112 -53410.0056 307.1425 -12640.3773 -212.4210 455064.1998 -5.2438 -4.2336 SMD 20800 -10.2915 -13.0364 5.55796 0 0 -26.9552 PRESSURE: 20800 -11491.2 -240.426 351.019 -240.426 -11800.4 52.7048 360.201 74.5399 -13993.4 GPRESSURE: 20800 506.229 -170.914 126.911 -107.299 271.696 235.938 38.893 89.1769 -1831.98 PRESSAVG: 20800 804.426 -82.8053 128.141 -82.8053 548.489 -105.383 134.64 -92.0451 -1335.52 GPRESSAVG: 20800 796.555 -97.9923 128.247 -79.0933 546.773 -109.587 128.893 -88.6449 -1335.6 ENERGY: 20800 6291.8830 12212.2463 5083.8382 237.2180 -113441.0724 956.6898 1.7725 0.0000 35078.2279 -53579.1967 307.3336 -88657.4246 -53387.1986 307.1236 -12428.3299 -351.3499 455875.2294 5.7985 2.5776 SMD 20900 -10.8963 -13.1759 5.65206 0 0 -33.5625 PRESSURE: 20900 -11590.4 -390.799 512.109 -390.799 -11343.1 120.151 514.968 130.563 -13029.1 GPRESSURE: 20900 785.859 -240.548 263.785 -326.974 668.559 197.015 367.919 83.7823 -925.203 PRESSAVG: 20900 758.232 -149.893 209.498 -149.893 529.321 -51.9577 216.062 -36.1876 -1356.09 GPRESSAVG: 20900 770.254 -140.92 208.598 -148.146 533.937 -54.2957 215.641 -32.0945 -1361.7 ENERGY: 20900 6284.1678 12148.9265 5001.7903 247.3118 -113696.3638 1280.6436 0.5284 0.0000 35119.7014 -53613.2940 307.6970 -88732.9954 -53426.0858 306.5366 -11987.5341 176.4054 455770.2489 -22.8459 -19.1695 SMD 21000 -10.7919 -13.2017 5.88821 0 0 -50.0396 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 21000 -10752.3 -325.72 -103.576 -325.72 -10372.5 27.6581 -93.6773 31.3531 -12349.2 GPRESSURE: 21000 1512.92 -167.959 11.5439 -138.722 1546.05 -263.814 -35.2618 -48.3843 -299.524 PRESSAVG: 21000 702.151 -189.767 246.103 -189.767 573.174 -26.6918 253.457 -16.9293 -1267.81 GPRESSAVG: 21000 698.633 -194.416 250.904 -183.99 568.309 -22.9628 270.982 -30.2657 -1261.54 TIMING: 21000 CPU: 486.074, 0.0231225/step Wall: 486.074, 0.0231225/step, 38.4025 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21000 6281.4617 12281.4573 5038.7035 245.2087 -114009.1643 1584.7378 0.8990 0.0000 35013.7674 -53562.9289 306.7689 -88576.6963 -53383.2365 307.3625 -11158.0067 919.8173 455222.0416 2.5054 1.7991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES SMD 21100 -10.9306 -12.8162 5.83502 0 0 -46.4136 PRESSURE: 21100 -11563.9 161.553 195.645 161.553 -12219.1 -93.3997 201.744 -84.5097 -13568.3 GPRESSURE: 21100 619.116 168.221 130.576 7.72343 266.862 -148.665 99.8103 -241.466 -1535.93 PRESSAVG: 21100 729.148 -60.3149 54.7656 -60.3149 584.182 -63.3314 59.3816 -57.4484 -1314.17 GPRESSAVG: 21100 716.023 -57.1095 61.902 -68.0871 591.814 -66.2526 42.4477 -56.7323 -1321.12 ENERGY: 21100 6324.8966 12217.0406 5006.8601 254.0961 -113372.3109 1136.5064 1.0040 0.0000 34904.8758 -53527.0312 305.8148 -88431.9071 -53341.4696 307.2099 -12450.4115 -216.6515 456582.4617 -0.2787 -4.4275 SMD 21200 -10.733 -12.5785 5.63526 0 0 -32.6034 PRESSURE: 21200 -11800.2 -161.847 12.9492 -161.847 -12004.1 -5.10277 18.1254 1.52769 -13870.2 GPRESSURE: 21200 565.082 3.7034 154.342 -71.69 563.234 48.133 40.982 -12.98 -1796.8 PRESSAVG: 21200 636.395 -87.4005 -6.14983 -87.4005 640.219 -134.735 0.0809314 -128.772 -1292.91 GPRESSAVG: 21200 648.341 -77.5341 -13.8238 -78.5429 638.042 -137.776 3.86811 -119.391 -1285.8 ENERGY: 21200 6396.3204 12253.3099 5019.1743 237.6755 -113588.8297 1220.9509 0.5881 0.0000 34974.2234 -53486.5871 306.4224 -88460.8105 -53304.7401 307.1153 -12558.1436 -222.8267 456426.0954 -5.4327 0.1945 SMD 21300 -10.4814 -12.7343 5.48761 0 0 -22.4146 PRESSURE: 21300 -11701.2 -8.98529 6.36927 -8.98529 -12010.7 -70.9102 11.929 -71.6625 -13477.6 GPRESSURE: 21300 441.581 -127.844 -5.07967 -139.686 331.795 37.6078 20.8417 -212.636 -1378.99 PRESSAVG: 21300 791.189 -123.264 20.2444 -123.264 565.318 -108.112 25.5797 -102.13 -1283.55 GPRESSAVG: 21300 784.53 -139.575 17.1742 -134.564 562.168 -99.603 31.9242 -103.715 -1292.82 ENERGY: 21300 6286.9536 12147.7466 5051.3550 234.4075 -113333.2950 1037.0559 0.6379 0.0000 35200.8343 -53374.3042 308.4078 -88575.1385 -53188.0348 308.1555 -12396.5309 -201.8727 457095.2963 24.3185 17.9601 SMD 21400 -9.83731 -13.5085 5.61084 0 0 -31.046 PRESSURE: 21400 -11419.4 60.8689 -376.538 60.8689 -11992.2 -48.1152 -377.249 -39.0874 -13172.2 GPRESSURE: 21400 948.883 -62.9371 -87.6602 54.202 534.548 -140.221 -90.3146 -176.515 -987.766 PRESSAVG: 21400 639.108 -168.389 148.363 -168.389 458.735 -37.4836 152.359 -31.4315 -1107.99 GPRESSAVG: 21400 634.552 -161.18 158.043 -165.959 457.641 -36.1169 140.548 -33.646 -1101.1 ENERGY: 21400 6352.4363 12281.4843 5057.3253 260.8584 -113843.2355 1435.6946 0.7311 0.0000 35146.6906 -53308.0148 307.9334 -88454.7054 -53124.2408 307.7980 -12194.5852 165.2216 455559.7999 -3.3833 -2.9707 SMD 21500 -9.90273 -14.0153 5.66892 0 0 -35.1505 PRESSURE: 21500 -11438.1 -356.503 410.298 -356.503 -11899 210.183 413.689 228.054 -13277.8 GPRESSURE: 21500 378.308 -161.818 284.205 -176.406 458.296 298.983 274.48 329.903 -1198.1 PRESSAVG: 21500 688.258 -115.766 163.173 -115.766 388.603 -66.4131 164.877 -55.3653 -1154 GPRESSAVG: 21500 696.109 -114.413 147.422 -111.909 394.273 -71.2632 164.212 -43.2275 -1158.95 ENERGY: 21500 6354.1468 12192.4338 5051.8499 241.1856 -113319.1112 1114.4860 0.9147 0.0000 35029.3140 -53334.7803 306.9051 -88364.0943 -53150.2284 307.8888 -12204.9794 -120.4992 456530.2170 -25.7133 -22.8545 SMD 21600 -10.1327 -14.0623 5.36653 0 0 -14.2102 PRESSURE: 21600 -11003.6 -145.209 556.884 -145.209 -11857.4 -348.985 559.76 -333.233 -13407.3 GPRESSURE: 21600 559.885 -86.953 326.5 -215.281 147.335 -181.492 285.218 -249.629 -1230.32 PRESSAVG: 21600 660.874 -120.66 205.479 -120.66 400.761 39.9154 208.093 57.2171 -1066.64 GPRESSAVG: 21600 658.356 -110.582 204.118 -120.621 391.257 29.0592 214.067 46.2773 -1061.28 ENERGY: 21600 6413.0762 12218.5290 5064.0947 236.1936 -113529.9643 1225.6824 1.0017 0.0000 35114.4097 -53256.9770 307.6506 -88371.3867 -53071.4044 307.2003 -12089.4315 -174.3674 456259.9392 -1.6676 -3.8879 SMD 21700 -10.4292 -13.9744 5.38507 0 0 -15.5682 PRESSURE: 21700 -11557.5 251.17 -31.3366 251.17 -11836.9 -57.1601 -27.0815 -33.9867 -13564.2 GPRESSURE: 21700 443.354 -36.2662 23.8726 -172.742 411.716 75.9898 -86.2046 -190.844 -1488.62 PRESSAVG: 21700 728.3 -91.9024 222.48 -91.9024 488.803 -134.1 223.619 -115.247 -1202.59 GPRESSAVG: 21700 740.22 -102.36 233.53 -94.6176 493.971 -124.936 228.446 -112.715 -1206.59 ENERGY: 21700 6395.9436 12303.6650 4983.4579 245.5364 -113476.1465 1166.7917 1.3561 0.0000 35140.7977 -53238.5981 307.8818 -88379.3959 -53054.0833 308.8932 -12319.5245 -211.1845 455313.6690 4.8379 9.2005 SMD 21800 -9.90438 -14.1441 5.80359 0 0 -44.7157 PRESSURE: 21800 -10738.7 -16.3912 -159.918 -16.3912 -12104 -173.102 -151.473 -165.124 -13135.9 GPRESSURE: 21800 1131.02 62.5661 151.377 -30.2933 683.605 -8.24541 -40.0772 -133.08 -954.493 PRESSAVG: 21800 680.544 -45.9338 171.93 -45.9338 557.984 -55.4426 178.372 -38.9477 -1297.24 GPRESSAVG: 21800 675.61 -53.9411 170.94 -43.7037 561.089 -62.082 174.145 -48.1721 -1293.18 ENERGY: 21800 6411.5037 12123.2316 5086.0322 242.6120 -113753.1017 1502.0604 1.1592 0.0000 35087.7074 -53298.7953 307.4167 -88386.5026 -53122.2965 307.6937 -11992.8938 286.7102 454088.7448 -19.5705 -18.8266 SMD 21900 -10.072 -14.0176 5.59909 0 0 -30.5769 PRESSURE: 21900 -11949.6 5.8058 127.027 5.8058 -12012.4 -222.934 134.585 -212.039 -13526.8 GPRESSURE: 21900 354.69 13.7275 310.449 -156.068 614.779 -287.597 281.907 -70.1406 -1287.22 PRESSAVG: 21900 686.54 -40.118 155.538 -40.118 662.053 -36.2924 164.514 -28.4671 -1308.18 GPRESSAVG: 21900 684.066 -39.6527 159.652 -39.1012 662.451 -27.9186 159.895 -24.743 -1312.28 ENERGY: 21900 6437.0908 12114.9635 5001.4840 251.1298 -113293.7189 961.3094 1.5340 0.0000 35121.8881 -53404.3194 307.7161 -88526.2075 -53219.2066 307.9245 -12496.2529 -105.9163 454261.3314 13.4698 11.4132 SMD 22000 -10.4268 -13.8176 5.38036 0 0 -15.4496 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 22000 -11502.8 -250.45 -47.252 -250.45 -11927.3 79.1781 -44.2756 88.2998 -13874.2 GPRESSURE: 22000 746.204 -188.002 129.926 -20.9196 393.034 -29.7498 221.096 175.546 -1451.13 PRESSAVG: 22000 613.817 12.7816 192.118 12.7816 576.087 -79.3346 195.089 -70.7375 -1283 GPRESSAVG: 22000 610.148 18.4145 189.664 16.621 571.794 -77.6666 198.969 -79.3007 -1281.13 TIMING: 22000 CPU: 509.268, 0.0231944/step Wall: 509.268, 0.0231944/step, 38.5156 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22000 6299.3593 12224.2106 5054.0255 233.6813 -113139.5542 818.4712 0.9754 0.0000 35117.0986 -53391.7323 307.6742 -88508.8310 -53200.3063 307.9489 -12434.7666 -103.9640 454658.2425 -31.0327 -33.0613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES SMD 22100 -10.9949 -13.852 5.33259 0 0 -12.2001 PRESSURE: 22100 -11385.3 -267.204 198.669 -267.204 -11949.3 -109.475 200.822 -101.807 -13738.7 GPRESSURE: 22100 505.217 -220.264 269.558 -97.0173 135.77 -84.2422 158.015 -94.4786 -1558.98 PRESSAVG: 22100 731.963 -91.0597 98.368 -91.0597 483.339 -109.317 101.227 -100.524 -1189.79 GPRESSAVG: 22100 726.543 -97.6775 96.3984 -91.577 480.763 -110.721 100.348 -86.7204 -1191.08 ENERGY: 22100 6382.3183 12343.7381 4978.3889 245.3553 -113026.6719 830.7517 0.7818 0.0000 34882.0225 -53363.3154 305.6146 -88245.3378 -53183.2703 307.9788 -12357.7596 -305.9973 454961.7218 8.5052 5.4086 SMD 22200 -10.772 -13.9634 5.35015 0 0 -13.4892 PRESSURE: 22200 -11217.5 -62.8759 356.471 -62.8759 -11480.4 -235.713 357.444 -227.823 -12900.1 GPRESSURE: 22200 716.672 -112.378 268.143 -64.0469 565.274 -139.382 210.738 -212.896 -745.219 PRESSAVG: 22200 695.452 -107.007 173.694 -107.007 550.714 14.0629 176.765 23.071 -1232.31 GPRESSAVG: 22200 699.494 -106.171 169.189 -108.345 548.243 11.4606 172.042 13.9728 -1235.07 ENERGY: 22200 6454.7171 12326.7758 5075.3565 238.4917 -113409.5509 1131.0074 0.5574 0.0000 34937.6138 -53245.0312 306.1016 -88182.6450 -53063.5375 307.6333 -11866.0373 178.9093 454524.9434 4.6197 4.2231 SMD 22300 -10.8797 -13.969 4.98989 0 0 11.4715 PRESSURE: 22300 -11419.9 -124.946 458.444 -124.946 -11238 199.763 459.809 206.082 -12606.5 GPRESSURE: 22300 981.06 -43.0127 356.286 -31.3586 710.219 113.039 374.091 137.442 -547.364 PRESSAVG: 22300 560.507 -73.8554 245.648 -73.8554 603.33 -56.3017 244.579 -50.8808 -1225.74 GPRESSAVG: 22300 565.444 -70.4209 248.45 -82.2793 615.876 -53.333 251.27 -46.3293 -1226.49 ENERGY: 22300 6295.8777 12241.5184 5059.0822 266.0780 -113668.6243 1358.3446 0.7294 0.0000 35117.7658 -53329.2283 307.6800 -88446.9940 -53151.5636 307.8377 -11754.7794 381.3050 454246.4868 -20.6361 -15.0558 SMD 22400 -10.7461 -13.7987 5.03673 0 0 8.14776 PRESSURE: 22400 -11571.7 -112.296 493.359 -112.296 -11893.2 12.9027 504.706 23.6545 -13535.7 GPRESSURE: 22400 478.898 -73.5727 401.665 12.6718 102.037 -115.625 531.994 -211.141 -1496.23 PRESSAVG: 22400 631.662 6.43522 305.938 6.43522 523.699 -93.029 312.667 -85.7417 -1103.6 GPRESSAVG: 22400 633.172 2.07225 306.621 1.17185 516.748 -89.155 312.171 -87.0877 -1099.12 ENERGY: 22400 6422.7450 12222.2411 5003.3611 231.6594 -113289.8471 988.6397 1.6570 0.0000 35160.7546 -53258.7892 308.0567 -88419.5438 -53069.1460 308.3617 -12333.4985 -305.0980 455710.5569 17.2526 16.9351 SMD 22500 -10.7487 -13.6128 5.2358 0 0 -5.75279 PRESSURE: 22500 -12289 -219.899 153.877 -219.899 -11522.9 500.541 162.812 502.581 -13728.6 GPRESSURE: 22500 229.193 46.2972 19.3584 -220.268 673.707 181.949 202.668 111.399 -1526.35 PRESSAVG: 22500 642.477 -133.197 263.32 -133.197 559.693 -21.2065 276.358 -15.2267 -1183.34 GPRESSAVG: 22500 645.893 -129.255 258.346 -117.582 555.707 -29.9791 267.17 -13.4591 -1186.01 ENERGY: 22500 6343.8646 12358.3445 5032.1723 245.3191 -113346.9556 1073.7750 0.6782 0.0000 34941.5162 -53351.2857 306.1358 -88292.8019 -53165.3126 308.6774 -12513.4754 -207.8179 454653.0393 6.2782 5.1982 SMD 22600 -11.1801 -13.778 5.28969 0 0 -9.56686 PRESSURE: 22600 -12008.2 -43.1124 -1.27014 -43.1124 -11562.3 98.3663 0.0587011 111.759 -13411.4 GPRESSURE: 22600 948 7.09702 142.094 185.132 626.733 55.5404 231.07 7.00333 -1206.5 PRESSAVG: 22600 646.212 -51.7929 98.1462 -51.7929 635.444 -42.9994 103.835 -34.6829 -1241.33 GPRESSAVG: 22600 658.935 -40.7815 104.532 -56.8246 640.915 -43.2896 108.311 -37.7507 -1237.83 ENERGY: 22600 6357.6581 12273.3920 5021.4986 251.0791 -113431.7662 1136.5578 0.4702 0.0000 35024.3024 -53366.8080 306.8612 -88391.1104 -53179.5756 308.1079 -12327.3081 122.7453 454731.0913 13.4425 20.6725 SMD 22700 -11.0404 -13.4997 5.13062 0 0 1.41627 PRESSURE: 22700 -12020.9 -204.234 138.311 -204.234 -11419.3 -112.322 145.421 -100.371 -13453.4 GPRESSURE: 22700 717.512 -168.052 275.588 -21.9205 679.992 -17.3466 202.13 46.1985 -1169.69 PRESSAVG: 22700 658.435 12.4145 215.911 12.4145 543.253 -44.7764 220.298 -32.8389 -1252.8 GPRESSAVG: 22700 641.248 -2.73627 216.977 15.9007 535.606 -39.7057 228.84 -25.2666 -1250.75 ENERGY: 22700 6331.6955 12156.7833 5001.7751 268.3695 -113477.5006 1117.2937 0.9376 0.0000 35109.2152 -53491.4308 307.6051 -88600.6459 -53298.6373 307.7357 -12297.8755 75.9370 455841.9195 -17.0363 -24.6331 SMD 22800 -10.8106 -13.6311 5.49955 0 0 -24.2866 PRESSURE: 22800 -12069.4 -491.471 241.917 -491.471 -11467.8 -215.177 242.591 -196.5 -13242.9 GPRESSURE: 22800 726.596 -292.639 169.944 -242.531 925.609 -102.149 57.4714 -222.036 -925.833 PRESSAVG: 22800 624.359 -116.546 110.72 -116.546 679.364 -240.796 114.5 -223.864 -1223 GPRESSAVG: 22800 615.404 -106.738 101.114 -116.959 686.904 -235.61 111.982 -235.373 -1219.96 ENERGY: 22800 6411.7018 12220.4619 5031.5745 248.4097 -113527.6256 1151.2598 0.9163 0.0000 35003.0273 -53460.2742 306.6748 -88463.3015 -53277.0937 307.8689 -12260.0501 242.1243 455322.8236 26.9084 27.4488 SMD 22900 -11.0777 -13.8453 5.83639 0 0 -47.7594 PRESSURE: 22900 -11396 -319.44 61.5085 -319.44 -11582 168.166 65.8026 183.573 -13362.5 GPRESSURE: 22900 867.169 -184.63 24.3071 -165.08 732.977 66.261 95.043 -57.0731 -987.242 PRESSAVG: 22900 556.833 -56.2949 1.68239 -56.2949 584.292 17.4324 4.91025 35.6649 -1053.15 GPRESSAVG: 22900 566.309 -63.9705 7.80882 -60.221 575.527 6.20213 -6.0804 33.6359 -1055.31 ENERGY: 22900 6457.3479 12231.4177 4998.9362 262.5499 -113756.8960 1349.2791 0.5817 0.0000 34981.5418 -53475.2416 306.4865 -88456.7835 -53296.1545 307.8989 -12113.4781 204.3010 454792.0111 29.3251 28.8405 SMD 23000 -10.6864 -13.1326 5.51549 0 0 -25.5328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 23000 -11917.3 -549.87 443.293 -549.87 -11580.1 -4.17114 447.404 8.28136 -13601.8 GPRESSURE: 23000 217.501 -392.732 276.746 -363.028 469.979 -108.271 139.347 90.7443 -1517.31 PRESSAVG: 23000 536.14 -174.024 197.125 -174.024 593.315 -84.686 201.077 -68.6039 -1094.67 GPRESSAVG: 23000 539.713 -174.084 206.555 -168.346 594.883 -82.4074 199.42 -52.7407 -1104.2 TIMING: 23000 CPU: 532.46, 0.0231914/step Wall: 532.46, 0.0231914/step, 38.5041 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23000 6453.2327 12174.0214 5006.8466 253.6561 -113486.3432 1149.8251 0.8007 0.0000 34875.7840 -53572.1767 305.5599 -88447.9607 -53385.2081 306.8710 -12366.3928 -276.6102 456337.7063 11.5963 10.1330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES SMD 23100 -10.4483 -12.582 5.21986 0 0 -5.06241 PRESSURE: 23100 -11545.3 20.69 251.927 20.69 -11104.5 101.701 262.628 109.335 -13433 GPRESSURE: 23100 718.265 144.181 36.5431 55.8024 692.5 -50.7342 -70.8724 -5.38121 -1007.77 PRESSAVG: 23100 537.274 -187.661 110.599 -187.661 539.863 -84.8805 116.8 -80.5299 -1117.08 GPRESSAVG: 23100 532.807 -187.988 99.8596 -180.846 545.056 -87.43 130.165 -89.3645 -1116.12 ENERGY: 23100 6373.7504 12172.7733 5017.0460 247.6671 -113656.7174 1199.4560 0.6068 0.0000 35137.7161 -53507.7016 307.8548 -88645.4178 -53321.3582 307.8525 -12027.5788 134.3311 455404.9240 -13.3143 -12.7532 SMD 23200 -10.3632 -12.4298 5.44231 0 0 -20.587 PRESSURE: 23200 -12034 -586.142 337.111 -586.142 -11829.3 -178.125 339.927 -174.707 -13530.4 GPRESSURE: 23200 338.965 -389.502 41.0657 -510.27 102.958 -144.905 68.6367 -101.03 -1483.31 PRESSAVG: 23200 569.779 -114.838 126.588 -114.838 574.148 -105.359 131.853 -100.11 -1141.15 GPRESSAVG: 23200 572.605 -119.523 118.9 -120.383 577.418 -104.032 136.005 -97.122 -1132.88 ENERGY: 23200 6303.3841 12100.2022 5058.1678 266.8592 -113511.6860 1080.7122 0.1841 0.0000 35262.4779 -53439.6985 308.9479 -88702.1764 -53254.4108 308.7493 -12464.5639 -347.1286 455990.8014 0.9262 5.7139 SMD 23300 -9.62085 -12.6696 5.43887 0 0 -20.4177 PRESSURE: 23300 -11719.2 -121.868 296.362 -121.868 -11848.9 -206.993 294.983 -196.337 -13466.9 GPRESSURE: 23300 589.221 -4.64952 5.3005 131.842 789.532 -33.3954 61.9233 -32.0073 -1273.36 PRESSAVG: 23300 536.857 -135.682 10.9809 -135.682 569.935 -200.626 9.19215 -194.684 -1145.99 GPRESSAVG: 23300 531.503 -129.668 23.0395 -139.554 573.433 -192.961 0.00889812 -189.999 -1144.78 ENERGY: 23300 6358.3443 12273.6082 5003.1309 248.5741 -113478.0070 1035.5594 0.5839 0.0000 35052.2464 -53505.9598 307.1060 -88558.2062 -53319.9329 308.1525 -12344.9969 35.1316 455707.7460 -13.0660 -13.2799 SMD 23400 -9.61089 -12.3345 5.67307 0 0 -36.7592 PRESSURE: 23400 -11954.2 -473.567 277.969 -473.567 -12075.4 -422.245 266.787 -409.446 -13249.1 GPRESSURE: 23400 506.95 -280.233 105.413 -300.023 373.923 -249.566 8.36097 -217.228 -1061.67 PRESSAVG: 23400 586.502 -76.7119 134.252 -76.7119 464.265 -112.909 129.921 -97.7369 -1068.51 GPRESSAVG: 23400 589.04 -75.8405 116.604 -85.4724 462.155 -112.814 131.344 -104.789 -1076.8 ENERGY: 23400 6449.1130 12112.9605 5060.9890 236.0450 -113449.4202 1080.0538 1.1295 0.0000 35120.9957 -53388.1337 307.7083 -88509.1294 -53205.3566 307.5215 -12426.2454 -60.2672 455195.5367 -5.9156 -8.5348 SMD 23500 -9.78772 -12.5281 5.98744 0 0 -58.6708 PRESSURE: 23500 -12305.7 -274.746 238.98 -274.746 -12228.7 -364.449 220.26 -355.636 -13208.4 GPRESSURE: 23500 235.493 -176.749 151.89 -275.978 242.026 -222.82 86.5046 -68.4772 -1242.11 PRESSAVG: 23500 551.213 -120.425 74.526 -120.425 497.163 -136.156 56.9884 -126.529 -1094.46 GPRESSAVG: 23500 550.463 -127.003 87.0449 -108.328 489.084 -134.429 55.7363 -124.631 -1085.5 ENERGY: 23500 6364.2874 12209.5675 5023.0128 247.5094 -113755.7030 1454.2043 2.5660 0.0000 35055.8155 -53398.7402 307.1373 -88454.5557 -53214.0240 307.9992 -12580.9382 -254.8641 454331.4771 -15.3626 -15.3167 SMD 23600 -9.83501 -13.0047 5.82129 0 0 -47.1965 PRESSURE: 23600 -11387.8 -301.834 0.613224 -301.834 -11805.1 -293.206 -27.4806 -274.435 -13172.6 GPRESSURE: 23600 1018.67 -79.813 6.97044 -411.526 528.173 -264.9 -51.465 -140.995 -1072.22 PRESSAVG: 23600 635.053 -165.495 63.5692 -165.495 451.418 -135.232 41.0923 -121.514 -975.919 GPRESSAVG: 23600 633.495 -151.936 64.2554 -172.511 445.614 -135.547 42.8695 -135.818 -979.191 ENERGY: 23600 6336.8895 12151.0728 5080.9269 249.8189 -113602.6046 1226.9445 4.7712 0.0000 35209.9162 -53342.2646 308.4874 -88552.1808 -53162.1659 308.7624 -12121.8317 158.2094 455113.4506 36.8509 33.3059 SMD 23700 -10.6393 -13.5834 5.71912 0 0 -40.1669 PRESSURE: 23700 -10894.5 -2.04831 72.3983 -2.04831 -11354.2 110.792 55.8152 121.649 -12800.2 GPRESSURE: 23700 1185.26 -114.391 50.7338 -112.355 941.857 33.9383 265.94 240.765 -498.498 PRESSAVG: 23700 539.348 -120.461 91.4196 -120.461 448.297 -78.6611 67.4137 -63.6846 -1009.35 GPRESSAVG: 23700 540.814 -126.326 90.3801 -135.708 449.499 -103.824 68.7294 -38.5036 -1003.21 ENERGY: 23700 6427.1877 12237.3135 5047.9792 261.5627 -113796.1691 1400.8013 3.6664 0.0000 35035.8072 -53381.8511 306.9620 -88417.6583 -53208.9402 308.4616 -11682.9861 542.8739 454365.0740 -7.2350 -4.3003 SMD 23800 -10.3932 -13.6361 5.07416 0 0 4.57439 PRESSURE: 23800 -11582.1 -78.9995 168.85 -78.9995 -12031.5 -125.432 158.883 -121.886 -13755.3 GPRESSURE: 23800 643.224 -75.9168 247.346 -215.679 236.95 3.51115 326.068 13.0082 -1487.06 PRESSAVG: 23800 683.261 -129.338 137.121 -129.338 445.535 -26.8842 124.941 -18.6843 -1164.94 GPRESSAVG: 23800 685.237 -142.713 143.478 -113.311 450.119 -9.65312 125.599 -34.1459 -1173 ENERGY: 23800 6494.0563 12283.6246 5059.3657 264.4615 -113576.8679 1296.2675 1.4715 0.0000 34923.5553 -53254.0655 305.9785 -88177.6208 -53073.4751 308.3353 -12456.2969 -202.2941 455205.6348 -12.0494 -12.5492 SMD 23900 -10.5048 -13.751 5.53106 0 0 -27.2401 PRESSURE: 23900 -11370.1 -350.162 138.431 -350.162 -11124.9 82.7913 123.881 81.4264 -13208.2 GPRESSURE: 23900 833.283 -315.266 126.999 -143.674 1165.85 -8.98477 36.3803 -33.5044 -1114.08 PRESSAVG: 23900 627.398 -133.915 119.378 -133.915 480.128 -90.8868 107.002 -90.0122 -1020.11 GPRESSAVG: 23900 627.229 -120.295 115.154 -127.124 489.948 -106.421 107.233 -82.3434 -1024.32 ENERGY: 23900 6329.5043 12249.0782 5056.4081 258.2852 -113749.6013 1370.1433 1.7541 0.0000 35436.0754 -53048.3527 310.4689 -88484.4281 -52867.0107 309.7884 -11901.0680 295.0200 455540.4141 29.1379 30.9537 SMD 24000 -11.0369 -13.6764 5.37776 0 0 -16.658 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 24000 -11982.6 13.219 495.656 13.219 -11989.7 -11.995 485.891 -12.3261 -13117.1 GPRESSURE: 24000 538.31 -2.88997 492.496 -149.408 424.314 -182.616 372.833 -17.8729 -1103.61 PRESSAVG: 24000 530.799 -85.6145 224.528 -85.6145 499.152 -76.004 211.913 -79.9685 -1114.86 GPRESSAVG: 24000 534.407 -79.2847 227.019 -88.4639 491.807 -61.5573 203.505 -80.3036 -1109.08 TIMING: 24000 CPU: 555.598, 0.0231384/step Wall: 555.598, 0.0231384/step, 38.4097 hours remaining, 173.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 6338.2516 12305.8071 5051.2076 248.4913 -113590.3167 1268.2289 0.7413 0.0000 35202.6692 -53174.9198 308.4239 -88377.5890 -52989.8410 309.8843 -12363.1414 -46.9960 455472.0843 -28.3017 -27.6209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES SMD 24100 -11.1929 -13.7317 5.38298 0 0 -17.0906 PRESSURE: 24100 -11515.6 276.583 258.114 276.583 -11733.2 -177.021 253.858 -172.377 -13358.6 GPRESSURE: 24100 1368.38 213.869 198.523 205.599 726.578 -247.396 264.669 -263.971 -1170.6 PRESSAVG: 24100 709.362 -5.0019 225.265 -5.0019 561.869 -150.082 219.67 -146.373 -1248.82 GPRESSAVG: 24100 704.474 -8.77721 228.571 -0.756145 556.178 -152.423 216.343 -153.082 -1248.04 ENERGY: 24100 6327.0132 12328.1251 5015.6992 251.8931 -113723.1417 1401.1957 0.6585 0.0000 35113.2254 -53285.3315 307.6402 -88398.5569 -53101.5483 308.7011 -12202.4741 308.1193 455668.7103 7.4712 4.2040 SMD 24200 -11.0478 -14.1975 5.53774 0 0 -27.9126 PRESSURE: 24200 -12003.8 170.858 62.1274 170.858 -12091.3 -73.7288 45.5571 -66.2864 -13451.8 GPRESSURE: 24200 404.611 144.265 -4.05298 34.9603 202.552 -1.68552 -13.3447 -105.066 -1301.57 PRESSAVG: 24200 700.676 -25.1951 154.972 -25.1951 550.969 -146.849 144.241 -141.767 -1188.8 GPRESSAVG: 24200 697.226 -41.8505 135.815 -31.113 563.928 -141.285 149.875 -139.923 -1196.69 ENERGY: 24200 6335.2898 12215.5678 5063.6326 241.5924 -113694.4260 1315.4301 1.8219 0.0000 35390.0523 -53131.0389 310.0656 -88521.0913 -52940.6714 308.6520 -12515.6128 -231.4699 455178.7698 20.9475 21.4868 LDB: ============= START OF LOAD BALANCING ============== 604.627 LDB: ============== END OF LOAD BALANCING =============== 604.628 SMD 24300 -10.891 -14.1097 5.74467 0 0 -42.3596 PRESSURE: 24300 -10791 168.062 170.24 168.062 -11392.2 218.31 166.13 227.63 -12770 GPRESSURE: 24300 1180.59 140.155 196.141 181.938 692.899 344.542 -67.9085 72.191 -660.963 PRESSAVG: 24300 642.297 -60.7782 173.1 -60.7782 480.09 -131.673 164.293 -123.319 -1172.82 GPRESSAVG: 24300 631.427 -56.9517 179.752 -60.1624 479.087 -132.794 165.314 -109.763 -1163.39 ENERGY: 24300 6368.0336 12228.3802 5105.0655 264.7987 -113686.8182 1465.8158 0.9739 0.0000 35124.0231 -53129.7273 307.7348 -88253.7504 -52949.2396 309.0471 -11651.0436 404.1743 455403.6464 -16.8101 -17.6255 LDB: ============= START OF LOAD BALANCING ============== 606.941 LDB: TIME 606.942 LOAD: AVG 1.52602 MAX 1.59218 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24644 LDB: TIME 606.942 LOAD: AVG 1.52602 MAX 1.59218 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24644 LDB: ============== END OF LOAD BALANCING =============== 606.944 SMD 24400 -11.0768 -13.6078 5.64893 0 0 -35.7769 PRESSURE: 24400 -11768.9 -411.226 298.341 -411.226 -11223.9 -113.903 290.891 -114.238 -12804.7 GPRESSURE: 24400 457.016 -469.098 232.49 -312.622 915.513 -160.617 158.078 -69.7865 -722.556 PRESSAVG: 24400 653.9 -150.399 144.641 -150.399 531.735 -125.649 138.971 -122.083 -1132.84 GPRESSAVG: 24400 669.243 -140.666 143.787 -150.474 523.974 -122.392 136.352 -138.919 -1133.69 ENERGY: 24400 6381.6362 12193.9615 5058.6697 227.5915 -113844.0932 1512.1768 1.2651 0.0000 35408.1564 -53060.6360 310.2242 -88468.7923 -52880.4085 308.8853 -11932.5042 216.6578 455645.4814 17.6001 19.8420 SMD 24500 -10.7793 -13.5514 5.51052 0 0 -26.2299 PRESSURE: 24500 -11694.9 -81.9659 344.258 -81.9659 -11996.9 14.2974 344.46 21.0457 -13274.2 GPRESSURE: 24500 473.614 -93.48 216.221 -266.061 155.156 7.71521 4.85984 96.3515 -1208.47 PRESSAVG: 24500 585.97 -100.233 168.029 -100.233 515.255 -50.4175 163.754 -48.225 -1143.43 GPRESSAVG: 24500 582.282 -99.0001 170.02 -102.012 524.741 -60.3589 168.861 -43.0695 -1144.01 ENERGY: 24500 6469.8405 12220.0612 5067.1053 234.1525 -113554.9201 1269.3649 1.1474 0.0000 35286.7214 -53006.5269 309.1603 -88293.2483 -52821.0408 309.4386 -12321.9982 -193.2352 456458.3008 -14.0676 -12.3286 SMD 24600 -10.4983 -13.4999 5.63759 0 0 -35.1279 PRESSURE: 24600 -11318.2 -640.367 114.085 -640.367 -12046.8 -169.727 117.503 -154.564 -13276.3 GPRESSURE: 24600 684.78 -473.197 -215.051 -583.138 429.462 19.1292 223.612 31.6746 -1054.55 PRESSAVG: 24600 618.848 -202.857 165.827 -202.857 519.349 -23.2555 168.589 -10.4503 -1174.74 GPRESSAVG: 24600 624.869 -202.166 164.348 -202.775 517.915 -13.9777 172.359 -8.23371 -1178.11 ENERGY: 24600 6352.1297 12198.7284 5096.8860 273.9867 -113486.8829 1152.4521 2.3856 0.0000 35302.2906 -53108.0237 309.2967 -88410.3143 -52926.7759 308.5679 -12213.7942 19.8988 455795.3844 -12.1810 -11.7757 SMD 24700 -10.7325 -13.6023 5.68306 0 0 -38.3564 PRESSURE: 24700 -12085.6 -390.751 602.376 -390.751 -12446.4 103.566 595.569 118.269 -13821.6 GPRESSURE: 24700 168.996 -184.078 383.905 -185.422 538.836 -4.34218 263.983 156.522 -1773.68 PRESSAVG: 24700 566.779 -172.363 148.795 -172.363 441.135 42.2481 146.207 58.1013 -985.315 GPRESSAVG: 24700 555.466 -167.56 160.621 -173.08 447.243 35.1219 136.918 57.1393 -982.116 ENERGY: 24700 6481.6481 12304.1213 5002.9126 249.9355 -113412.3471 1055.3156 2.1038 0.0000 35287.3715 -53028.9386 309.1660 -88316.3101 -52843.8430 309.9198 -12784.5664 -355.2826 456170.0392 7.5331 6.8640 SMD 24800 -10.6952 -13.5458 5.40812 0 0 -19.3237 PRESSURE: 24800 -11242.6 -206.537 59.1498 -206.537 -12078.3 31.5719 55.0721 54.0997 -12624.8 GPRESSURE: 24800 1054.94 -44.4389 102.21 -28.4424 727.922 -53.4529 94.1969 9.45526 -520.651 PRESSAVG: 24800 470.122 -164.745 79.8407 -164.745 583.806 114.839 73.4953 134.636 -1127.49 GPRESSAVG: 24800 470.851 -183.224 69.9352 -158.838 571.104 115.434 73.9769 127.029 -1127.73 ENERGY: 24800 6417.7192 12238.1453 5078.0240 246.4342 -113683.5413 1272.5882 2.5096 0.0000 35293.0121 -53135.1087 309.2154 -88428.1208 -52953.2857 309.0863 -11981.8893 420.7376 454951.7527 -24.5212 -28.5933 SMD 24900 -10.4066 -13.1093 4.98795 0 0 9.79979 PRESSURE: 24900 -12209.3 167.208 29.242 167.208 -12351.6 239.937 25.9849 259.338 -13373.9 GPRESSURE: 24900 244.319 -132.75 72.5125 125.575 261.359 287.934 -75.2534 154.99 -1224.42 PRESSAVG: 24900 610.348 -57.1304 60.8384 -57.1304 566.903 46.1099 58.9602 68.3964 -1118.42 GPRESSAVG: 24900 611.191 -43.0441 64.9932 -79.6639 569.391 45.9203 59.3613 84.696 -1127.13 ENERGY: 24900 6406.0577 12239.0921 5026.3938 246.8113 -113557.7581 1220.6020 1.4314 0.0000 35181.8796 -53235.4903 308.2417 -88417.3699 -53053.5186 309.7985 -12644.9522 -239.5792 455375.0747 19.6107 17.8173 SMD 25000 -10.1906 -12.8992 5.02144 0 0 7.40339 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 25000 -11712.5 -235.898 -218.542 -235.898 -12100 -70.0223 -217.968 -58.1617 -13019.1 GPRESSURE: 25000 579.749 -1.76355 -113.238 -164.286 355.489 136.595 -152.186 47.5901 -1008.22 PRESSAVG: 25000 651.251 -78.1223 -106.265 -78.1223 525.817 70.2629 -105.962 84.9668 -1083.01 GPRESSAVG: 25000 653.206 -83.3044 -113.019 -66.4258 520.82 79.9494 -100.117 69.9548 -1075.34 TIMING: 25000 CPU: 579.005, 0.0234067/step Wall: 579.005, 0.0234067/step, 38.8486 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 6358.9597 12221.3861 5042.5035 255.0086 -113591.9566 1159.9695 0.4239 0.0000 35377.9832 -53175.7221 309.9599 -88553.7053 -52987.8568 309.3755 -12277.2193 -24.3289 455452.6695 31.3531 32.8968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES SMD 25100 -10.0429 -12.6664 5.12852 0 0 -0.105363 PRESSURE: 25100 -10458.2 -288.246 -218.85 -288.246 -10979.6 -111.298 -233.974 -100.492 -12554.4 GPRESSURE: 25100 1480.5 -290.476 -73.4756 -327.234 1183.86 -15.7902 -198.408 -11.2161 -667.605 PRESSAVG: 25100 615.766 -87.4367 42.0728 -87.4367 434.678 -27.97 37.185 -16.9658 -1122.01 GPRESSAVG: 25100 614.704 -84.149 45.1452 -82.9559 430.272 -28.8432 35.9306 -18.2836 -1127.57 ENERGY: 25100 6368.9983 12266.6219 4990.2807 254.1067 -113583.3461 1418.1199 1.8034 0.0000 35106.5628 -53176.8524 307.5819 -88283.4152 -52998.0392 309.7825 -11330.7561 665.5843 455224.0426 -23.8543 -27.5314 SMD 25200 -10.0978 -12.5916 5.08873 0 0 2.58968 PRESSURE: 25200 -11550.7 -189.194 -123.093 -189.194 -11317.6 -178.825 -140.819 -158.327 -13035.5 GPRESSURE: 25200 572.049 -186.086 4.71555 -237.026 741.832 -112.127 -51.5605 -71.8253 -1004.36 PRESSAVG: 25200 572.316 -68.6147 78.9873 -68.6147 615.12 38.6893 62.6649 53.4987 -1261.01 GPRESSAVG: 25200 571.412 -79.4797 78.617 -67.849 612.43 26.85 66.4195 56.9562 -1251.1 ENERGY: 25200 6519.1711 12266.0507 4994.3526 249.3847 -113777.8752 1441.9259 2.3202 0.0000 35249.2893 -53055.3807 308.8323 -88304.6700 -52866.8331 309.0462 -11967.9439 103.1752 456371.9563 -24.5253 -22.4200 SMD 25300 -9.84812 -12.5503 4.88107 0 0 16.9482 PRESSURE: 25300 -11961.7 -346.552 -337.382 -346.552 -11931.2 -456.333 -351.511 -424.641 -13606.6 GPRESSURE: 25300 224.795 -424.106 -250.733 -327.758 186.792 -225.974 -241.02 -38.5604 -1426.81 PRESSAVG: 25300 686.472 -192.916 -21.7505 -192.916 444.944 -58.5875 -35.6784 -34.1701 -1058.76 GPRESSAVG: 25300 684.637 -190.316 -18.5077 -197.608 459.242 -50.7308 -42.9087 -27.8628 -1068.44 ENERGY: 25300 6403.2295 12323.0592 5048.3569 258.2676 -113434.1118 1087.1227 3.2272 0.0000 35291.3979 -53019.4508 309.2013 -88310.8487 -52833.2094 309.4777 -12499.8314 -338.4061 456368.5770 24.2197 25.1462 SMD 25400 -9.7319 -12.3105 5.16814 0 0 -3.06684 PRESSURE: 25400 -11992.8 -130.989 -105.219 -130.989 -12228.7 -246.926 -120.596 -221.021 -13285.3 GPRESSURE: 25400 382.502 -219.056 -128.83 -141.056 -83.2635 -148.779 37.9135 -45.6264 -1004.93 PRESSAVG: 25400 710.684 -169.299 30.2195 -169.299 449.643 -42.1433 16.908 -13.8162 -1149.79 GPRESSAVG: 25400 714.775 -176.514 28.2444 -155.63 451.397 -42.3367 19.8095 -20.1755 -1147.47 ENERGY: 25400 6408.5594 12276.3679 5046.2965 242.6437 -113500.8300 1181.9282 2.7691 0.0000 35207.9848 -53134.2803 308.4705 -88342.2651 -52947.9954 309.9855 -12502.2631 -235.2303 456304.0080 3.5128 6.2357 SMD 25500 -9.79588 -11.7044 5.04975 0 -0 5.08899 PRESSURE: 25500 -11926.1 147.684 -114.528 147.684 -11584 -123.047 -128.536 -100.409 -12758.6 GPRESSURE: 25500 457.57 33.1501 68.7396 120.285 577.606 36.5172 70.4297 -88.3327 -648.597 PRESSAVG: 25500 623.01 -205.221 -63.2608 -205.221 411.679 -36.089 -76.7203 -11.9136 -1032.11 GPRESSAVG: 25500 618.197 -190.491 -67.3861 -211.822 412.286 -38.8072 -68.0564 -17.2267 -1032.89 ENERGY: 25500 6468.7738 12200.4642 5064.0861 255.3203 -113483.9258 1280.0260 2.2736 0.0000 35169.7754 -53043.2064 308.1357 -88212.9818 -52850.4358 308.6788 -12089.5391 128.8597 456153.7422 0.8597 -0.8012 SMD 25600 -9.8987 -11.9051 5.37807 0 0 -17.7914 PRESSURE: 25600 -11880.3 -121.75 -173.05 -121.75 -11364.5 -39.2205 -181.669 -25.5944 -12677.3 GPRESSURE: 25600 317.765 -140.726 20.0464 -283.554 638.462 13.4781 -100.365 86.1333 -694.748 PRESSAVG: 25600 470.574 -199.591 22.5441 -199.591 516.355 -87.3269 8.69586 -68.6677 -973.074 GPRESSAVG: 25600 465.54 -202.909 26.7762 -200.869 512.09 -86.3812 1.40554 -62.2996 -971.059 ENERGY: 25600 6448.9517 12354.4891 5071.5290 252.2437 -113455.4864 1313.5995 1.4707 0.0000 34964.8226 -53048.3801 306.3400 -88013.2027 -52868.7301 309.4113 -11974.0023 87.1595 456783.0468 4.6184 2.1899 SMD 25700 -10.5601 -12.6428 4.76241 0 0 24.9147 PRESSURE: 25700 -11949.2 -156.264 -149.078 -156.264 -11582.2 -142.286 -145.365 -129.584 -13666.6 GPRESSURE: 25700 219.689 -137.863 -157.946 9.57468 295.319 -125.378 33.7186 28.2638 -1241.56 PRESSAVG: 25700 567.791 -197.566 -57.9607 -197.566 443.773 43.8762 -60.7609 55.4044 -1041.49 GPRESSAVG: 25700 577.28 -194.04 -62.532 -196.343 444.009 46.3645 -53.9478 51.7789 -1040.66 ENERGY: 25700 6324.7660 12248.5289 5104.1556 229.6109 -113444.5106 1333.9201 0.5122 0.0000 35150.5401 -53052.4768 307.9672 -88203.0170 -52861.7808 308.8688 -12399.3330 -242.1840 456084.8452 -9.9757 -6.4585 SMD 25800 -10.2739 -13.7839 5.07413 0 0 3.18727 PRESSURE: 25800 -11808.8 -284.709 -236.802 -284.709 -11548.9 -292.816 -239.739 -283.885 -13325 GPRESSURE: 25800 284.271 -47.6867 -101.08 -154.438 387.785 52.6536 -200.984 39.6255 -1121.51 PRESSAVG: 25800 580.017 -155.292 -17.32 -155.292 612.306 -88.5919 -14.3078 -79.0049 -1127.36 GPRESSAVG: 25800 579.074 -158.459 -12.1284 -161.693 606.826 -90.6106 -30.3185 -77.7002 -1123.98 ENERGY: 25800 6453.4017 12257.2540 5035.5013 240.1473 -113503.6223 1208.9891 0.2617 0.0000 35296.2663 -53011.8009 309.2439 -88308.0672 -52827.9735 308.5767 -12227.5839 -149.8178 456875.9410 21.6559 20.6383 SMD 25900 -10.5966 -13.7448 5.55777 0 0 -30.4854 PRESSURE: 25900 -11551.6 -57.5464 237.558 -57.5464 -11898.4 -326.692 242.147 -313.439 -14129 GPRESSURE: 25900 881.716 -98.5572 227.927 -175.187 324.074 -214.213 160.901 -105.737 -1815.85 PRESSAVG: 25900 614.256 -237.047 32.3729 -237.047 554.798 -152.794 33.5136 -143.944 -1093.6 GPRESSAVG: 25900 626.021 -244.544 33.4823 -227.263 556.934 -150.332 48.6187 -142.907 -1098.9 ENERGY: 25900 6340.2374 12459.3610 5051.0507 244.9175 -113658.0337 1292.0895 0.5224 0.0000 35206.6540 -53063.2012 308.4588 -88269.8552 -52870.4287 309.9700 -12526.3572 -203.3549 455854.9004 25.1524 28.0187 SMD 26000 -10.7228 -13.1301 5.28799 0 0 -11.8105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 26000 -11912.3 -311.989 152.16 -311.989 -11355.9 -172.94 166.87 -159.181 -13873 GPRESSURE: 26000 735.673 3.59671 289.42 -82.9899 1027.63 -317.882 30.1705 -177.741 -1235.48 PRESSAVG: 26000 667.09 -52.0219 -17.5732 -52.0219 531.042 -173.513 -7.83675 -161.363 -1222.31 GPRESSAVG: 26000 663.41 -52.4518 -21.1628 -52.4156 532.639 -177.505 -22.1133 -161.928 -1217.69 TIMING: 26000 CPU: 603.012, 0.0240078/step Wall: 603.012, 0.0240078/step, 39.8397 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26000 6464.3381 12087.6253 5082.0188 237.6347 -113665.7151 1514.3185 1.3237 0.0000 35140.8825 -53137.5736 307.8826 -88278.4561 -52946.6874 309.1971 -12380.4083 175.9419 455355.1239 -8.0592 -7.2144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES SMD 26100 -10.8063 -12.889 5.03988 0 0 5.35852 PRESSURE: 26100 -11905 185.251 -302.253 185.251 -11593.9 -365.007 -301.28 -355.345 -13898.1 GPRESSURE: 26100 402.156 113.787 -58.6128 267.09 538.533 -408.239 5.73358 -218.721 -1631.39 PRESSAVG: 26100 633.503 -91.3051 118.709 -91.3051 624.405 -275.511 128.229 -259.787 -1230.55 GPRESSAVG: 26100 622.461 -83.2089 130.564 -96.2433 622.054 -285.694 129.222 -255.93 -1235.76 ENERGY: 26100 6522.9086 12126.7026 5059.1607 249.0144 -113493.6064 1146.8802 0.5789 0.0000 35218.8290 -53169.5320 308.5655 -88388.3610 -52984.5974 308.5607 -12465.6375 -230.2347 455422.0951 9.1204 2.9198 SMD 26200 -10.8895 -13.0001 5.48652 0 0 -25.743 PRESSURE: 26200 -11294.9 -248.673 293.567 -248.673 -11565.8 -292.833 287.804 -280.398 -13689.8 GPRESSURE: 26200 681.777 142.607 425.33 -106.995 554.328 -457.703 165.814 -116.453 -1203.36 PRESSAVG: 26200 712.301 1.01234 129.963 1.01234 594.954 -156.689 127.838 -143.088 -1310.48 GPRESSAVG: 26200 702.165 8.59948 117.916 0.469603 592.674 -142.673 132.468 -143.283 -1305.33 ENERGY: 26200 6326.1481 12289.6574 4988.1997 252.9672 -113687.9836 1376.7835 1.2835 0.0000 35233.8056 -53219.1387 308.6967 -88452.9443 -53037.3982 308.9135 -12183.4887 10.9165 455945.5514 -1.0751 -3.4958 SMD 26300 -11.1188 -13.3183 5.76767 0 0 -45.347 PRESSURE: 26300 -10500.9 -306.713 320.508 -306.713 -11292 -267.262 317.873 -257.074 -13594.3 GPRESSURE: 26300 1156.51 -173.501 394.431 -123.546 778.54 -228.549 252.959 -51.657 -1489.64 PRESSAVG: 26300 707.22 -106.522 263.778 -106.522 623.659 -169.386 261.077 -158.859 -1189.19 GPRESSAVG: 26300 712.347 -116.612 259.438 -110.39 620.541 -176.957 255.587 -168.631 -1188.85 ENERGY: 26300 6322.4970 12243.7398 4991.2155 248.0249 -113272.2449 1106.7902 0.7557 0.0000 35229.0010 -53130.2207 308.6546 -88359.2218 -52945.1393 308.5224 -11795.7297 148.4691 455906.2696 47.2303 48.0119 SMD 26400 -11.8159 -13.4074 5.9675 0 0 -59.3002 PRESSURE: 26400 -11276.1 -671.213 121.882 -671.213 -11372.5 -307.377 122.196 -294.029 -13274.3 GPRESSURE: 26400 425.986 -482.125 126.305 -458.856 522.591 -60.1081 119.425 -14.7443 -1293.13 PRESSAVG: 26400 518.847 -186.006 155.273 -186.006 563.543 -164.568 153.61 -151.167 -1232.92 GPRESSAVG: 26400 535.357 -183.283 155.349 -179.499 566.015 -163.196 148.195 -150.959 -1234.45 ENERGY: 26400 6361.7370 12310.1917 4991.7029 255.6458 -113644.2047 1328.6979 0.5265 0.0000 35224.9505 -53170.7525 308.6191 -88395.7030 -52988.6624 309.3410 -11974.2858 -114.8528 455302.3721 -50.1777 -44.3599 SMD 26500 -11.6482 -12.7286 5.93274 0 0 -56.9547 PRESSURE: 26500 -11154.6 8.18 155.353 8.18 -11523 -252.286 154.285 -235.863 -12700.6 GPRESSURE: 26500 828.786 -38.9409 28.7259 -110.752 845.045 -119.405 125.091 -80.165 -595.481 PRESSAVG: 26500 752.057 -217.327 15.206 -217.327 532.233 -124.549 14.6856 -109.653 -1277.09 GPRESSAVG: 26500 754.61 -231.482 17.187 -220.391 541.944 -126.935 22.1845 -95.7202 -1277 ENERGY: 26500 6358.3077 12278.1158 5010.9951 241.8438 -113531.9345 1246.3138 0.6121 0.0000 35121.2596 -53274.4866 307.7106 -88395.7462 -53090.6584 309.0388 -11792.7369 359.4498 454482.9601 2.4013 6.5176 SMD 26600 -11.3625 -13.0388 5.83425 0 0 -50.1813 PRESSURE: 26600 -11915.9 -35.4249 145.662 -35.4249 -11566.3 -450.74 137.082 -429.796 -13474.3 GPRESSURE: 26600 281.996 7.21935 233.345 -145.037 537.916 22.365 251.6 -171.101 -1165.96 PRESSAVG: 26600 700.443 -135.362 195.607 -135.362 446.649 -187.577 190.445 -168.888 -1127.48 GPRESSAVG: 26600 696.548 -119.872 193.429 -136.796 443.768 -185.549 196.261 -182.481 -1121.25 ENERGY: 26600 6369.4087 12268.7416 5010.0317 240.3072 -113581.3384 1172.4937 1.2186 0.0000 35228.7519 -53290.3851 308.6524 -88519.1369 -53102.4942 308.0876 -12318.8268 -115.3500 453978.7651 6.5369 6.3562 SMD 26700 -11.1186 -13.343 5.14745 0 0 -2.53273 PRESSURE: 26700 -11455.3 -131.932 -123.049 -131.932 -11303.3 -524.251 -138.462 -508.325 -13133.3 GPRESSURE: 26700 863.657 -66.3726 -98.9695 -87.3156 755.413 -176.552 -13.0178 -152.133 -845.291 PRESSAVG: 26700 723.21 -160.559 97.3299 -160.559 670.127 -229.968 85.3372 -208.837 -1330.58 GPRESSAVG: 26700 723.35 -162.368 100.859 -164.954 663.48 -221.43 80.3736 -201.163 -1333.55 ENERGY: 26700 6372.0034 12404.4532 5030.4398 225.3352 -113416.4492 997.5177 1.6349 0.0000 35227.3626 -53157.7024 308.6402 -88385.0650 -52972.3348 308.9551 -11963.9673 257.9263 454086.6538 20.9174 17.7611 SMD 26800 -10.8622 -13.1894 5.42279 0 0 -21.7327 PRESSURE: 26800 -11617.7 -302.49 243.935 -302.49 -11783.7 -395.011 236.199 -379.451 -13535.3 GPRESSURE: 26800 691.968 -173.086 85.3344 33.364 514.541 -128.92 257.66 -178.335 -1163.53 PRESSAVG: 26800 635.92 -57.1766 158.58 -57.1766 654.806 -159.637 148.152 -143.956 -1236.69 GPRESSAVG: 26800 629.979 -54.9175 151.167 -39.5961 663.171 -168.385 152.559 -148.389 -1240.55 ENERGY: 26800 6528.0434 12144.5035 5001.4032 243.6749 -113472.5845 1164.9933 1.3213 0.0000 35322.9518 -53065.6931 309.4777 -88388.6450 -52883.9003 309.5031 -12312.2605 14.3267 454796.6943 18.0111 17.5341 SMD 26900 -10.345 -13.0671 5.3427 0 0 -16.2375 PRESSURE: 26900 -11646.7 -302.399 144.64 -302.399 -11458.5 -620.583 148.277 -611.187 -13384.8 GPRESSURE: 26900 356.803 -199.582 132.899 -233.52 465.992 -401.933 192.702 -190.181 -1044.53 PRESSAVG: 26900 649.757 -143.72 174.537 -143.72 617.903 -176.501 172.642 -164.107 -1322.5 GPRESSAVG: 26900 648.544 -140.064 178.582 -151.321 616.113 -173.773 178.42 -162.31 -1325.01 ENERGY: 26900 6402.8747 12247.9677 5034.4553 264.4898 -113342.5526 1175.8546 0.7601 0.0000 35129.7790 -53086.3714 307.7853 -88216.1504 -52900.5514 310.1599 -12163.3381 -73.9118 454796.0628 -18.2796 -20.1166 SMD 27000 -10.4754 -12.8777 5.14702 0 0 -2.71097 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 27000 -11327.1 -100.33 166.275 -100.33 -11885.6 -517.731 168.929 -508.227 -13816.4 GPRESSURE: 27000 645.004 -96.2652 199.345 132.486 218.889 -483.525 206.597 -274.559 -1673.68 PRESSAVG: 27000 627.403 -101.84 255.39 -101.84 632.587 -327.904 257.58 -315.113 -1289.98 GPRESSAVG: 27000 630.932 -105.719 259.926 -106.554 631.594 -329.291 245.465 -310.415 -1287.63 TIMING: 27000 CPU: 626.404, 0.0233912/step Wall: 626.404, 0.0233912/step, 38.8099 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27000 6446.6841 12295.9475 4973.0256 253.4241 -113511.7655 1211.9386 1.2341 0.0000 35319.8694 -53009.6421 309.4507 -88329.5115 -52823.9123 309.7827 -12343.0217 -269.9284 455755.4009 -9.9977 -8.3678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES SMD 27100 -10.3482 -13.3634 5.47242 0 0 -25.3892 PRESSURE: 27100 -11618.4 -656.022 190.556 -656.022 -11753.7 -113.384 196.398 -104.051 -13839.9 GPRESSURE: 27100 246.782 -284.84 40.7563 -13.9761 374.703 -22.7699 341.18 -195.6 -1680.29 PRESSAVG: 27100 623.2 -140.047 203.277 -140.047 693.172 -144.793 208.652 -135.612 -1341.71 GPRESSAVG: 27100 628.972 -133.331 197.651 -135.196 702.34 -147.099 221.531 -146.37 -1345.95 ENERGY: 27100 6334.7214 12259.4666 5007.5488 251.8357 -113165.7139 939.6444 1.4301 0.0000 35313.0299 -53058.0371 309.3908 -88371.0670 -52872.1446 309.7754 -12404.0215 -352.9347 456293.6214 -8.4472 -4.8789 SMD 27200 -10.5667 -13.217 5.52447 0 0 -29.0751 PRESSURE: 27200 -11619.7 -222.717 264.996 -222.717 -12109.1 -272.919 264.916 -266.246 -12931.1 GPRESSURE: 27200 596.621 22.9655 183.681 116.251 345.015 -263.487 175.165 -315.132 -906.461 PRESSAVG: 27200 515.432 -64.7306 194.81 -64.7306 555.738 -120.283 198.949 -109.788 -1068.83 GPRESSAVG: 27200 515.949 -75.8482 191.775 -58.4207 559.073 -120.46 200.048 -109.566 -1061.33 ENERGY: 27200 6299.6868 12526.4649 4995.4548 264.3829 -113662.5991 1229.7366 0.6068 0.0000 35366.0376 -52980.2286 309.8552 -88346.2662 -52789.2020 309.6082 -12220.0063 11.7249 455024.5934 0.7805 4.5624 SMD 27300 -10.4303 -12.5254 5.56383 0 0 -31.879 PRESSURE: 27300 -11555.9 -399.164 -148.405 -399.164 -12005.8 -0.180867 -151.226 5.61336 -13252.7 GPRESSURE: 27300 736.928 -268.967 -5.38151 -62.0425 449.769 -46.878 -5.85504 -12.0638 -1378.42 PRESSAVG: 27300 650.46 -139.603 121.691 -139.603 515.075 -108.872 119.974 -104.708 -1189.37 GPRESSAVG: 27300 645.942 -136.775 123.424 -153.992 509.879 -107.407 125.174 -104.149 -1192.61 ENERGY: 27300 6401.3190 12264.3425 5002.5748 254.8580 -113165.4229 986.4067 0.1878 0.0000 35302.4220 -52953.3121 309.2979 -88255.7341 -52775.1472 310.5601 -12271.4895 -63.9065 455662.0982 -7.9461 -12.2643 SMD 27400 -9.94942 -12.3727 5.83035 0 0 -50.4662 PRESSURE: 27400 -11206.8 -268.805 -406.956 -268.805 -11445.5 362.933 -409.482 372.908 -13069 GPRESSURE: 27400 988.574 18.2099 -147.509 -98.2642 1089.81 315.868 3.71463 253.775 -905.033 PRESSAVG: 27400 588.148 -158.393 -10.6421 -158.393 552.212 -0.365531 -11.9908 6.86362 -1196.5 GPRESSAVG: 27400 581.049 -165.259 5.04536 -156.518 557.466 -0.383525 -12.6238 8.45534 -1197.31 ENERGY: 27400 6332.4614 12386.2862 4953.7080 243.0947 -113567.8457 1315.3659 0.2988 0.0000 35301.0699 -53035.5608 309.2860 -88336.6307 -52849.1726 309.6430 -11907.1070 391.1162 454514.4986 -18.7123 -19.5986 SMD 27500 -9.79192 -12.0322 5.84325 0 0 -51.4316 PRESSURE: 27500 -11615.8 -308.536 -193.964 -308.536 -11650.4 -200.363 -197.604 -182.905 -13872.9 GPRESSURE: 27500 541.344 -240.53 47.2682 -176.402 631.888 -53.0351 154.366 -74.0102 -1441.71 PRESSAVG: 27500 640.773 -150.386 23.7466 -150.386 516.615 -81.1275 23.3527 -68.6356 -1193.37 GPRESSAVG: 27500 644.835 -147.419 25.6699 -152.772 505.348 -81.2411 5.92799 -64.32 -1190.41 ENERGY: 27500 6475.2203 12342.9281 5004.6029 250.6737 -113611.6065 1253.0524 0.7338 0.0000 35253.9117 -53030.4837 308.8728 -88284.3954 -52849.9540 310.3014 -12379.6887 -89.4941 455036.0739 -11.9939 -13.4078 SMD 27600 -9.5756 -12.0279 6.04192 0 0 -65.3048 PRESSURE: 27600 -11279.5 -202.255 -0.58864 -202.255 -11922.5 -293.665 -3.88184 -275.324 -13525.9 GPRESSURE: 27600 911.054 3.48749 328.947 -204.646 306.214 -73.1365 187.65 -55.7315 -1062.77 PRESSAVG: 27600 660.727 -90.3507 163.141 -90.3507 551.724 -58.0922 158.317 -37.6066 -1224.59 GPRESSAVG: 27600 659.329 -90.9087 150.993 -84.5544 555.03 -69.6727 166.403 -45.6611 -1224.26 ENERGY: 27600 6361.4625 12350.3159 5017.5044 261.2544 -113513.7481 1269.3160 1.2300 0.0000 35174.8934 -53077.7716 308.1805 -88252.6649 -52891.6430 309.6711 -12242.6460 51.5007 456010.4744 -4.0479 -3.3011 SMD 27700 -9.76434 -12.1851 6.22373 0 0 -78.0059 PRESSURE: 27700 -11197.8 -180.989 157.802 -180.989 -11584.2 -363.761 153.013 -350.558 -13490.6 GPRESSURE: 27700 862.328 9.49194 325.331 -61.213 562.87 -109.841 240.891 -193.627 -1097.4 PRESSAVG: 27700 757.668 -118.348 104.441 -118.348 435.116 -102.952 101.828 -88.1838 -1198.42 GPRESSAVG: 27700 753.448 -112.502 103.056 -126.381 438.423 -93.6489 94.8127 -92.1667 -1196.48 ENERGY: 27700 6319.9558 12382.7041 5064.0680 252.9786 -113506.9689 1202.5158 0.6666 0.0000 35194.3974 -53089.6826 308.3514 -88284.0800 -52899.8848 309.1556 -12090.8618 109.2669 455255.9422 -1.8798 -1.5370 SMD 27800 -10.1816 -12.1513 6.37793 0 0 -88.789 PRESSURE: 27800 -11333.3 -448.925 -57.9746 -448.925 -11147.6 -359.349 -64.776 -345.458 -13779.9 GPRESSURE: 27800 686.051 -479.761 135.022 -330.368 1009.85 -145.103 283.148 -310.821 -1312.62 PRESSAVG: 27800 609.292 -103.244 145.225 -103.244 601.055 -168.593 140.038 -153.859 -1233.89 GPRESSAVG: 27800 620.958 -107.393 147.92 -106.614 596.73 -168.533 143.288 -140.447 -1231.6 ENERGY: 27800 6385.3153 12346.9965 5058.1621 265.0305 -113409.0617 1254.6327 1.1236 0.0000 34983.0577 -53114.7432 306.4998 -88097.8009 -52936.4478 309.3231 -12086.9474 127.7607 455059.3998 -7.8462 -4.6370 SMD 27900 -10.3435 -12.285 6.42663 0 0 -92.2422 PRESSURE: 27900 -11805.8 72.4752 -34.4484 72.4752 -11250.6 -520.058 -36.5932 -498.677 -13579.2 GPRESSURE: 27900 372.991 -117 64.1373 -55.037 692.095 -292.125 118.377 -158.796 -1390.97 PRESSAVG: 27900 674.743 -184.571 6.44378 -184.571 662.816 -156.906 0.909534 -135.538 -1290.19 GPRESSAVG: 27900 670.699 -190.098 7.88216 -173.626 663.304 -147.473 5.36884 -145.544 -1294.95 ENERGY: 27900 6477.3328 12392.6671 5005.5780 239.8625 -113272.7449 1033.8428 1.1452 0.0000 34950.3401 -53171.9765 306.2131 -88122.3165 -52991.1475 308.6796 -12211.8701 -108.6295 455568.4256 15.7890 13.0176 SMD 28000 -10.6349 -12.4869 6.54502 0 0 -100.537 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 28000 -12074.9 29.6386 -191.024 29.6386 -11759.5 -326.622 -191.995 -291.511 -13577.6 GPRESSURE: 28000 550.524 205.046 -76.4517 165.896 573.859 19.9933 -75.4293 -63.6826 -1326.6 PRESSAVG: 28000 638.824 -86.7678 4.4198 -86.7678 593.607 -154.698 2.02767 -129.474 -1269.93 GPRESSAVG: 28000 635.214 -82.3527 4.64969 -90.0587 599.453 -155.2 0.296577 -120.199 -1273.52 TIMING: 28000 CPU: 649.761, 0.0233571/step Wall: 649.761, 0.0233571/step, 38.7468 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28000 6420.3710 12343.2557 5048.2524 243.0534 -113845.7582 1246.3586 2.6479 0.0000 35359.9073 -53181.9118 309.8015 -88541.8191 -53003.7429 309.0154 -12470.6651 -67.4066 455181.8961 -12.4990 -12.9511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES SMD 28100 -10.6737 -12.8364 6.80874 0 0 -118.93 PRESSURE: 28100 -12322.5 -349.197 167.813 -349.197 -11565.2 -183.142 161.435 -154.022 -13826.1 GPRESSURE: 28100 183.351 -310.159 328.44 -146.706 649.098 10.294 141.892 27.4849 -1705.6 PRESSAVG: 28100 534.129 -16.3716 156.262 -16.3716 712.31 -28.6476 150.855 5.83153 -1225.57 GPRESSAVG: 28100 536.237 -9.0219 159.804 -25.1349 705.465 -26.2059 157.219 8.55427 -1225.99 ENERGY: 28100 6467.5382 12170.5951 5004.2093 231.6308 -113427.7861 1033.8616 2.4094 0.0000 35359.5320 -53158.0096 309.7982 -88517.5416 -52977.1241 309.2309 -12571.2771 -291.0514 455417.4579 6.9556 5.2364 SMD 28200 -10.523 -12.9793 6.57465 0 0 -102.735 PRESSURE: 28200 -11838.7 -361.157 145.359 -361.157 -11659.2 220.885 140.82 250.372 -13587.3 GPRESSURE: 28200 467.013 -236.224 150.16 -164.785 561.795 -24.5913 136.773 158.251 -1279.19 PRESSAVG: 28200 529.111 -115.208 2.97658 -115.208 601.507 81.0657 -2.9318 110.453 -1094.89 GPRESSAVG: 28200 522.588 -117.397 -5.97321 -102.177 606.499 71.9612 -6.87635 102.375 -1093.38 ENERGY: 28200 6415.8321 12211.4012 5010.7699 242.9098 -113270.8535 1083.2687 2.3603 0.0000 35130.0717 -53174.2398 307.7878 -88304.3115 -52987.6227 308.5903 -12361.7449 -83.4613 455219.6546 11.9088 11.9031 LDB: ============= START OF LOAD BALANCING ============== 698.995 LDB: ============== END OF LOAD BALANCING =============== 698.996 SMD 28300 -10.185 -12.9715 5.97513 0 0 -61.1503 PRESSURE: 28300 -11710.4 -338.227 -107.728 -338.227 -11575.4 -17.6886 -108.953 -1.86921 -13294.6 GPRESSURE: 28300 513.984 -98.9084 213.455 -254.17 557.883 -158.08 21.67 -164.36 -1223.49 PRESSAVG: 28300 604.302 -125.07 12.7991 -125.07 518.45 4.91974 11.1603 27.0748 -1103.22 GPRESSAVG: 28300 602.749 -132.771 10.2932 -118.847 513.937 8.40519 9.42537 22.3962 -1101.32 ENERGY: 28300 6371.6441 12407.4324 5073.9908 257.6624 -113342.5239 917.9587 1.1386 0.0000 35171.9017 -53140.7952 308.1543 -88312.6969 -52951.8676 308.9994 -12193.4540 -50.5402 455408.6795 6.5117 5.1234 LDB: ============= START OF LOAD BALANCING ============== 701.306 LDB: TIME 701.307 LOAD: AVG 1.5281 MAX 1.56626 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25 LDB: TIME 701.307 LOAD: AVG 1.5281 MAX 1.56626 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25 LDB: ============== END OF LOAD BALANCING =============== 701.309 SMD 28400 -10.0016 -12.5051 6.17346 0 0 -74.9998 PRESSURE: 28400 -11963.2 -18.9956 76.2242 -18.9956 -11634.5 -179.343 74.8242 -169.61 -13617.1 GPRESSURE: 28400 422.592 -45.2306 106.561 47.8466 430.881 -153.81 159.834 -177.339 -1550.73 PRESSAVG: 28400 626.132 -216.224 58.0334 -216.224 594.109 -40.2533 54.2162 -30.3152 -1190.58 GPRESSAVG: 28400 627.822 -204.963 68.2867 -226.647 591.919 -33.2992 54.5446 -17.448 -1190.97 ENERGY: 28400 6458.7357 12390.9302 5032.1103 244.6736 -113483.0304 1205.2674 1.1612 0.0000 35106.1804 -53043.9717 307.5785 -88150.1521 -52853.8378 308.9590 -12404.9560 -232.4202 455949.6665 9.8870 9.5899 SMD 28500 -9.67226 -12.0762 6.33195 0 0 -86.0811 PRESSURE: 28500 -10941 -357.506 -12.2949 -357.506 -11067.8 -248.339 -22.9738 -226.45 -12695.9 GPRESSURE: 28500 1213.52 -111.973 -83.0043 -266.264 1008.64 -118.439 -92.3073 -149.459 -546.232 PRESSAVG: 28500 466.374 -129.681 131.885 -129.681 653.279 45.9354 124.829 62.2682 -1188.57 GPRESSAVG: 28500 468.474 -126.523 129.344 -139.321 663.97 38.4827 125.086 52.7292 -1187.63 ENERGY: 28500 6361.1621 12339.8974 5023.4427 253.1313 -113803.1946 1474.2018 1.6732 0.0000 35279.2316 -53070.4546 309.0947 -88349.6862 -52879.9900 309.5003 -11568.2238 558.6451 454793.5272 -22.9722 -18.3951 SMD 28600 -9.72451 -11.9805 6.34015 0 0 -86.7202 PRESSURE: 28600 -11895.8 -78.1768 94.5536 -78.1768 -11810 -13.8394 82.8505 2.04426 -12873.9 GPRESSURE: 28600 341.159 -151.498 2.35733 -76.2729 372.58 81.841 -53.7645 137.141 -1131.72 PRESSAVG: 28600 542.591 -109.733 60.712 -109.733 613.63 23.1884 47.9398 43.204 -1088.86 GPRESSAVG: 28600 545.952 -121.191 60.2736 -92.195 607.111 20.9659 40.5778 53.9735 -1094.84 ENERGY: 28600 6436.1073 12260.7774 4990.5045 239.6771 -113500.5900 1114.2806 1.4289 0.0000 35277.7093 -53180.1050 309.0813 -88457.8143 -52992.3679 309.7502 -12193.2282 -139.3265 455098.0155 22.4522 19.4081 SMD 28700 -10.0362 -12.2652 5.98966 0 0 -62.4382 PRESSURE: 28700 -11549.1 17.6521 257.916 17.6521 -11917.5 86.9878 251.344 99.701 -12923.9 GPRESSURE: 28700 585.96 59.4435 355.911 -342.654 570.777 203.61 23.9767 64.4279 -955.156 PRESSAVG: 28700 498.92 -98.9171 100.171 -98.9171 603.761 -33.0635 91.9044 -20.3021 -1132.63 GPRESSAVG: 28700 495.019 -107.406 109.721 -103.228 608.245 -27.5864 96.8178 -29.5873 -1129.86 ENERGY: 28700 6408.1287 12431.2500 4981.6590 252.2755 -113457.1845 1045.4397 1.1898 0.0000 35167.1448 -53170.0969 308.1127 -88337.2418 -52980.3865 309.2311 -12130.1725 67.1939 454592.4894 -9.9843 -8.8645 SMD 28800 -10.4386 -12.7514 6.26372 0 0 -81.5486 PRESSURE: 28800 -11919.5 7.88118 -29.1897 7.88118 -11709.2 -120.273 -45.3011 -106.765 -13300.8 GPRESSURE: 28800 444.381 328.342 19.8958 -77.136 254.091 -14.3966 -71.8508 86.8185 -1235.87 PRESSAVG: 28800 343.709 -118.947 123.359 -118.947 659.687 -44.3376 112.144 -31.6558 -1083.94 GPRESSAVG: 28800 348.434 -110.503 124.795 -115.902 658.574 -52.5419 105.55 -39.3522 -1084.25 ENERGY: 28800 6456.7962 12460.4973 5000.2942 269.1011 -113614.4941 1030.2499 1.7818 0.0000 35167.3856 -53228.3878 308.1148 -88395.7735 -53047.9547 309.1737 -12309.8403 -179.1315 454825.3219 -26.8493 -25.7479 SMD 28900 -10.6498 -12.6762 6.09047 0 0 -69.5814 PRESSURE: 28900 -12291.6 -107.073 68.068 -107.073 -11679.2 -21.397 65.4404 -18.4855 -13387.1 GPRESSURE: 28900 170.625 -171.621 95.1486 -121.115 514.854 111.355 43.5017 -110.915 -1418.62 PRESSAVG: 28900 488.937 -26.1792 34.781 -26.1792 640.39 -19.9854 26.6177 -11.5671 -1153.88 GPRESSAVG: 28900 491.051 -26.3831 35.1294 -30.9262 642.693 -24.0696 32.2911 12.215 -1150.98 ENERGY: 28900 6453.1986 12244.3704 5031.5213 228.2011 -113456.4612 1241.3381 0.3791 0.0000 35089.0251 -53168.4275 307.4282 -88257.4526 -52984.8623 308.1709 -12452.6086 -244.3796 454907.3377 -8.1853 -5.7438 SMD 29000 -10.6516 -12.4791 6.17396 0 0 -75.4512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 29000 -12001.5 -82.8759 337.82 -82.8759 -11663.3 161.1 331.345 159.092 -13268.8 GPRESSURE: 29000 498.23 -204.35 262.249 -233.758 629.533 149.388 297.077 -73.173 -1152.68 PRESSAVG: 29000 549.865 -67.1671 158.715 -67.1671 529.106 -21.9707 155.208 -22.9424 -1018.97 GPRESSAVG: 29000 549.114 -77.6548 153.361 -79.0495 534.435 -10.2689 153.82 -43.9981 -1024.82 TIMING: 29000 CPU: 673.108, 0.0233477/step Wall: 673.108, 0.0233477/step, 38.7248 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29000 6382.9592 12265.1045 5040.1519 246.0241 -113363.3142 1114.6852 0.6809 0.0000 35103.3836 -53210.3249 307.5540 -88313.7085 -53023.7244 309.3984 -12311.2089 -8.3075 454378.3230 19.9987 19.5765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES SMD 29100 -10.9524 -12.5013 5.95003 0 0 -59.9623 PRESSURE: 29100 -11547.8 62.5033 270.476 62.5033 -11904.9 3.19152 258.981 -1.2271 -13792.2 GPRESSURE: 29100 489.014 -199.435 80.7652 -77.5457 694.654 -37.4671 126.26 68.7244 -1505.38 PRESSAVG: 29100 549.976 -31.5598 179.131 -31.5598 602.477 -16.7544 169.321 -23.0458 -1134.44 GPRESSAVG: 29100 548.544 -23.9323 171.849 -23.1987 595.379 -26.2001 165.462 -11.6191 -1127.59 ENERGY: 29100 6462.5116 12149.5266 5014.0486 243.5631 -113277.8549 1101.2539 1.1414 0.0000 35188.9439 -53116.8658 308.3036 -88305.8097 -52938.5981 308.7644 -12415.0040 -107.2372 454587.2599 6.0034 5.4433 SMD 29200 -10.9557 -12.6275 6.06353 0 0 -67.9176 PRESSURE: 29200 -11206.3 154.388 224.769 154.388 -12047.9 -102.517 221.722 -102.004 -13453.2 GPRESSURE: 29200 1058.05 -121.281 69.9493 -171.652 695.665 -3.52148 157.779 -73.0345 -1034.85 PRESSAVG: 29200 664.725 28.8684 115.346 28.8684 461.055 22.6276 109.974 20.6777 -1173.14 GPRESSAVG: 29200 662.208 34.6974 114.313 32.5312 468.309 27.7222 114.582 8.66011 -1173.21 ENERGY: 29200 6399.8754 12246.2582 5036.4869 255.4267 -113760.3845 1469.7809 0.9348 0.0000 35109.9992 -53241.6224 307.6120 -88351.6216 -53061.3873 308.7693 -12235.7897 239.6218 454193.6338 -15.7872 -14.2303 SMD 29300 -11.4785 -12.8294 5.93971 0 0 -59.3841 PRESSURE: 29300 -11657.6 -2.00005 429.519 -2.00005 -12317 83.8964 428.619 85.2273 -13829.1 GPRESSURE: 29300 395.638 -35.2219 204.451 -147.078 508.15 -94.4128 222.7 -178.071 -1395.29 PRESSAVG: 29300 650.474 -54.0752 143.417 -54.0752 542.263 -48.5548 143.355 -47.4505 -1164.05 GPRESSAVG: 29300 646.421 -58.9604 146.056 -53.8657 533.8 -48.0461 146.286 -47.2763 -1166.98 ENERGY: 29300 6385.8682 12203.3237 5073.8858 261.1187 -113459.6373 1125.3433 0.5666 0.0000 35251.9166 -53157.6144 308.8554 -88409.5310 -52976.9622 308.6628 -12601.2449 -163.8329 455264.8759 9.5621 4.4140 SMD 29400 -11.3209 -13.0935 6.11545 0 0 -71.664 PRESSURE: 29400 -11409 472.898 60.7154 472.898 -11685.5 309.151 57.5134 315.565 -13249.3 GPRESSURE: 29400 821.076 191.165 151.78 190.566 853.094 197.285 82.3942 149.03 -1007.28 PRESSAVG: 29400 637.812 -51.1075 80.9032 -51.1075 515.424 -22.1592 77.1137 -19.021 -1125.58 GPRESSAVG: 29400 640.726 -48.0417 89.3595 -56.15 510.127 -26.2248 75.8712 -24.0786 -1122.67 ENERGY: 29400 6434.8278 12142.3742 5032.7785 274.6932 -113344.0884 1159.6166 0.7013 0.0000 35258.0233 -53041.0734 308.9089 -88299.0967 -52853.9214 309.3860 -12114.5873 222.2977 455405.7490 9.2198 9.3929 SMD 29500 -10.8367 -13.3977 5.9945 0 0 -63.33 PRESSURE: 29500 -11522.3 -47.0173 239.92 -47.0173 -11738.2 -1.41124 240.049 8.17065 -12809.2 GPRESSURE: 29500 573.442 -71.9144 239.521 -284.669 648.564 -14.6426 269.237 31.5545 -722.077 PRESSAVG: 29500 667.483 -58.9494 110.916 -58.9494 371.769 -89.9822 109.886 -82.4289 -1103.94 GPRESSAVG: 29500 666.319 -54.9266 99.1864 -69.5552 375.218 -86.7694 108.868 -67.3072 -1111.26 ENERGY: 29500 6575.5985 12191.7295 5019.6929 249.3633 -113648.9329 1403.1311 1.0167 0.0000 35320.0447 -52888.3562 309.4523 -88208.4008 -52711.2161 309.5986 -12023.2213 166.6433 455102.3320 -21.5615 -23.2406 SMD 29600 -10.4018 -13.9007 6.08458 0 0 -69.6584 PRESSURE: 29600 -11606.7 -153.452 35.8789 -153.452 -12186.3 -150.129 33.8658 -144.225 -13165.9 GPRESSURE: 29600 435.392 -302.05 187.898 -235.519 -8.75835 52.3787 208.385 -93.5427 -1206.27 PRESSAVG: 29600 708.381 -119.811 223.488 -119.811 358.009 -32.6994 224.802 -24.7073 -1095.5 GPRESSAVG: 29600 711.23 -121.236 227.053 -107.794 358.387 -32.1161 218.396 -22.8867 -1089.2 ENERGY: 29600 6497.5885 12167.9055 5017.6736 250.9844 -113261.3614 1022.8730 0.7886 0.0000 35336.0355 -52967.5122 309.5924 -88303.5477 -52775.6974 309.7475 -12319.6424 -259.8778 456784.0095 -9.7032 -6.5275 SMD 29700 -10.7493 -14.1049 5.97498 0 0 -62.1131 PRESSURE: 29700 -11132.8 -312.663 302.241 -312.663 -11964.6 69.7791 297.071 71.9228 -13845.7 GPRESSURE: 29700 746.414 -170.608 272.237 -249.703 155.071 -39.311 56.3452 -151.936 -1455.81 PRESSAVG: 29700 704.818 -122.809 167.448 -122.809 447.24 71.9115 165.015 76.5361 -1200.41 GPRESSAVG: 29700 709.329 -119.498 167.905 -125.519 457.354 60.4106 169.211 73.8852 -1200.22 ENERGY: 29700 6398.2005 12253.2990 5001.9004 241.0474 -113343.1909 1176.9836 0.8011 0.0000 35288.4918 -52982.4671 309.1758 -88270.9589 -52793.6346 309.5603 -12314.3634 -184.7763 455348.5500 -16.1187 -11.1783 SMD 29800 -11.1342 -13.9563 5.79913 0 0 -49.9648 PRESSURE: 29800 -11305.6 48.4076 714.058 48.4076 -11640.4 351.888 704.952 355.937 -13330.5 GPRESSURE: 29800 777.986 47.5998 264.211 1.3583 615.189 229.758 431.154 52.653 -742.087 PRESSAVG: 29800 800.531 -123.666 260.446 -123.666 482.076 51.8714 252.994 55.0095 -1185.79 GPRESSAVG: 29800 789.471 -127.195 264.764 -116.694 478.977 69.061 248.674 43.352 -1188.83 ENERGY: 29800 6449.5899 12352.9511 5030.1798 262.9411 -113691.2656 1152.1729 0.8916 0.0000 35307.2555 -53135.2837 309.3402 -88442.5392 -52944.5534 309.3745 -12092.1877 217.0290 454365.4475 32.2738 26.5387 SMD 29900 -10.8257 -14.4694 5.84172 0 0 -52.9927 PRESSURE: 29900 -11188.7 71.6811 303.939 71.6811 -11730.4 -354.869 306.219 -350.366 -13363.1 GPRESSURE: 29900 956.667 61.4371 -12.9699 200.516 634.021 -283.114 65.5273 -384.83 -1015.82 PRESSAVG: 29900 711.152 4.65874 140.719 4.65874 433.774 -1.03818 137.676 3.27102 -1172.11 GPRESSAVG: 29900 716.809 12.2498 134.309 3.98237 424.772 -5.78641 145.804 6.28365 -1167.44 ENERGY: 29900 6500.8319 12262.8586 5029.5806 261.3448 -113653.8278 1296.5920 0.5067 0.0000 35140.4363 -53161.6769 307.8786 -88302.1132 -52981.5229 309.2703 -12094.0884 191.6211 454390.3362 -9.0601 -8.6203 SMDTITLE: TS CURRENT_POSITION FORCE SMD 30000 -10.7982 -14.4403 6.27193 0 0 -82.9528 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 30000 -11730.4 -333.195 436.998 -333.195 -12240.6 205.663 439.701 216.863 -13550.5 GPRESSURE: 30000 384.079 -316.1 440.828 -154.131 265.594 66.9441 300.734 102.834 -1335.8 PRESSAVG: 30000 710.303 -9.24916 225.619 -9.24916 591.457 -92.6717 226.698 -84.3424 -1239.69 GPRESSAVG: 30000 713.817 -7.52271 230.078 -10.3655 598.047 -93.1649 215.244 -74.1599 -1238.62 TIMING: 30000 CPU: 696.432, 0.0233233/step Wall: 696.432, 0.0233233/step, 38.6778 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 6527.6326 12171.8720 4997.0828 245.4593 -113652.6596 1335.2814 0.6184 0.0000 35204.2366 -53170.4765 308.4376 -88374.7130 -52984.5794 309.1781 -12507.1741 -228.7078 455411.7113 20.6886 24.4146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES SMD 30100 -10.9315 -14.615 6.52304 0 0 -100.469 PRESSURE: 30100 -11170.2 -4.93592 -3.38635 -4.93592 -11792.1 107.608 -3.05768 117.634 -13350.5 GPRESSURE: 30100 969.747 -266.873 -101.449 -101.956 283.123 86.605 54.6072 35.7885 -1204.52 PRESSAVG: 30100 777.757 -133.51 226.433 -133.51 562.564 17.8274 232.759 26.7663 -1297.1 GPRESSAVG: 30100 766.661 -137.082 229.497 -138.009 565.377 5.55068 237.645 14.769 -1306.37 ENERGY: 30100 6403.7100 12350.1439 5050.5550 228.5902 -113571.6174 1377.5106 0.4540 0.0000 35053.9768 -53106.6769 307.1211 -88160.6537 -52920.2224 308.5840 -12104.2463 16.1161 454968.5372 14.4078 8.5573 SMD 30200 -10.9392 -14.4629 6.39398 0 0 -91.5718 PRESSURE: 30200 -11467.1 -177.71 302.69 -177.71 -10930.8 16.6188 297.874 36.3933 -13057.3 GPRESSURE: 30200 786.858 -233.064 134.349 -266.835 1190.12 76.9601 348.002 73.3033 -1072.27 PRESSAVG: 30200 695.997 -128.758 191.006 -128.758 628.627 46.2016 185.718 59.8265 -1247.89 GPRESSAVG: 30200 706.184 -132.147 193.191 -120.883 624.283 56.6104 187.135 58.7783 -1246.07 ENERGY: 30200 6450.4655 12326.8071 5020.3729 254.9278 -113603.7065 1319.5156 1.4233 0.0000 35255.1034 -52975.0907 308.8833 -88230.1941 -52792.1150 309.1132 -11818.4109 301.5693 454298.0223 25.5785 28.1316 SMD 30300 -11.1994 -14.6736 6.18325 0 0 -77.0004 PRESSURE: 30300 -11422.5 40.8555 221.159 40.8555 -11540.8 184.092 210.418 212.263 -13055.8 GPRESSURE: 30300 719.565 -109.111 252.882 17.1219 701.427 71.7631 64.4268 178.846 -946.297 PRESSAVG: 30300 675.821 -53.4523 185.309 -53.4523 573.462 88.8447 179.809 114.936 -1295.8 GPRESSAVG: 30300 673.003 -67.5836 176.417 -63.8546 573.768 85.8054 177.825 123.64 -1294.12 ENERGY: 30300 6390.1634 12374.3075 5067.9584 250.8761 -113203.8977 1036.3270 2.2230 0.0000 35073.7915 -53008.2508 307.2947 -88082.0423 -52825.7978 308.9632 -12006.3657 158.2315 455893.6369 -15.5070 -15.7834 SMD 30400 -11.2087 -14.6498 5.73383 0 0 -45.8443 PRESSURE: 30400 -11832.1 -325.113 309.181 -325.113 -12082.4 419.676 302.245 444.19 -13952.5 GPRESSURE: 30400 172.493 -148.642 191.576 -47.3778 437.25 -60.8962 405.109 245.355 -1620.01 PRESSAVG: 30400 684.08 -171.814 221.927 -171.814 496.439 71.5938 211.768 102.278 -1145.25 GPRESSAVG: 30400 684.28 -164.162 224.951 -159.826 498.527 62.2894 212.807 100.942 -1138.95 ENERGY: 30400 6518.3185 12260.5719 5012.9092 236.3499 -113459.8599 1165.4951 1.2008 0.0000 35322.6937 -52942.3207 309.4755 -88265.0143 -52754.2981 309.4241 -12622.3215 -336.7543 454992.9656 11.7576 14.6200 SMD 30500 -11.4012 -14.2392 5.35241 0 0 -19.4131 PRESSURE: 30500 -11504.8 9.49438 367.604 9.49438 -12066.7 136.364 351.993 158.603 -13798.5 GPRESSURE: 30500 725.661 127.117 284.772 43.0281 314.884 69.6804 260.405 186.29 -1472.49 PRESSAVG: 30500 709.187 -123.238 145.443 -123.238 481.296 45.4858 138.718 68.0722 -1156.1 GPRESSAVG: 30500 708.285 -120.957 145.574 -126.519 475.782 49.0244 139.532 72.1244 -1155.99 ENERGY: 30500 6488.6981 12193.4667 5082.0441 244.9163 -113354.7761 1225.2030 1.8497 0.0000 35207.0931 -52911.5052 308.4627 -88118.5983 -52730.6651 309.0116 -12456.6798 -143.9819 455174.3552 11.4595 9.3584 SMD 30600 -11.1135 -13.9993 5.24732 0 0 -12.1814 PRESSURE: 30600 -11419 -193.093 75.7683 -193.093 -11713.5 -110.227 65.1916 -98.7265 -12952 GPRESSURE: 30600 735.126 -89.3972 -76.8238 -92.3539 633.279 41.7078 50.0695 221.125 -1055.67 PRESSAVG: 30600 644.515 -19.6986 190.176 -19.6986 537.622 115.793 179.509 131.11 -1211.99 GPRESSAVG: 30600 647.27 -10.4986 185.986 -22.2928 529.18 134.465 181.323 125.691 -1214.93 ENERGY: 30600 6363.3187 12274.7547 4990.0084 259.8699 -113519.0705 1195.5906 0.7110 0.0000 35466.9923 -52967.8249 310.7397 -88434.8173 -52776.5650 309.4853 -12028.1604 104.2446 455231.4766 -9.9517 -12.8274 SMD 30700 -10.6714 -13.795 5.51323 0 0 -30.7254 PRESSURE: 30700 -10718.3 -228.66 100.186 -228.66 -11497.5 171.415 93.7853 192.016 -13343.1 GPRESSURE: 30700 959.367 -101.116 53.8149 -157.138 161.074 171.503 201.544 262.956 -1178.86 PRESSAVG: 30700 815.138 -141.08 201.545 -141.08 355.407 11.3032 193.981 28.8283 -1245.63 GPRESSAVG: 30700 804.583 -149.764 202.856 -145.978 355.14 5.2202 192.035 24.2375 -1246.24 ENERGY: 30700 6388.6825 12314.4621 4968.6629 235.6154 -113113.5477 1165.6729 1.2046 0.0000 35112.3289 -52926.9184 307.6324 -88039.2473 -52742.6369 309.8282 -11852.9379 -19.4719 457199.3860 -25.0298 -28.8389 SMD 30800 -10.7486 -13.6801 5.27814 0 0 -14.4612 PRESSURE: 30800 -10639.5 111.223 84.4766 111.223 -11368.3 7.73938 80.5917 40.1575 -13258.8 GPRESSURE: 30800 1287.89 213.482 42.324 69.4383 618.929 8.52207 197.931 164.062 -1102.34 PRESSAVG: 30800 910.754 -28.1816 107.429 -28.1816 343.464 91.9085 101.786 120.283 -1236.43 GPRESSAVG: 30800 916.681 -33.2528 104.43 -23.7256 354.101 88.52 114.894 124.374 -1232.8 ENERGY: 30800 6462.0508 12141.3747 5007.6046 245.7580 -113266.7619 1263.9860 2.0667 0.0000 35217.3880 -52926.5332 308.5529 -88143.9211 -52736.8423 309.4520 -11755.5389 268.1590 456117.1796 5.9310 12.6598 SMD 30900 -11.0295 -13.6727 5.54655 0 0 -33.1795 PRESSURE: 30900 -11396.3 -226.667 208.32 -226.667 -11489.4 -161.662 196.01 -137.471 -12808.3 GPRESSURE: 30900 833.392 -176.441 335.404 -89.6575 521.299 -216.141 29.8625 -35.0851 -623.51 PRESSAVG: 30900 837.729 -62.5196 187.645 -62.5196 360.956 72.6192 178.198 100.738 -1204.52 GPRESSAVG: 30900 848.854 -58.6094 194.522 -67.2039 363.654 68.0988 165.129 97.8275 -1205.61 ENERGY: 30900 6427.0893 12161.8237 4991.1579 249.7276 -113315.3890 1291.1120 1.9308 0.0000 35365.4624 -52827.0851 309.8502 -88192.5475 -52639.6560 309.5490 -11897.9833 243.7267 455597.9907 -1.9437 2.2995 SMD 31000 -10.7966 -13.472 5.65781 0 0 -40.9796 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 31000 -11114.4 -232.489 106.153 -232.489 -11893.2 280.415 91.2152 295.44 -12708 GPRESSURE: 31000 1040.35 -190.421 63.4073 -100.835 590.128 133.595 69.0297 34.9804 -607.806 PRESSAVG: 31000 678.234 -0.24111 277.113 -0.24111 377.754 -27.9252 263.601 -5.36455 -1108.02 GPRESSAVG: 31000 674.289 -3.83682 277.042 17.4716 378.469 -23.6911 256.496 -12.0618 -1112.21 TIMING: 31000 CPU: 719.726, 0.0232947/step Wall: 719.726, 0.0232947/step, 38.624 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31000 6463.6319 12298.6537 5031.3842 244.6663 -113264.9100 1256.4030 1.3786 0.0000 35271.1974 -52697.5949 309.0243 -87968.7923 -52519.8859 310.1589 -11905.1895 340.8903 455550.0173 -17.3436 -19.8164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES SMD 31100 -10.8849 -14.2335 5.93 0 0 -59.9607 PRESSURE: 31100 -12358.1 -253.514 429.9 -253.514 -12540.5 -343.77 409.376 -331.477 -13887 GPRESSURE: 31100 -131.045 -121.703 502.321 37.2141 -58.0244 -257.776 448.537 -121.176 -1898.47 PRESSAVG: 31100 765.155 -15.6103 206.654 -15.6103 298.351 -68.5164 189.031 -59.1959 -1041.25 GPRESSAVG: 31100 759.571 -7.48874 208.667 -26.7438 295.144 -66.4718 191.851 -52.1982 -1042.66 ENERGY: 31100 6535.3778 12313.9142 5021.5604 240.7360 -113019.8671 1106.5897 2.0385 0.0000 35058.9890 -52740.6615 307.1651 -87799.6505 -52553.7803 309.7421 -12928.5393 -695.8479 456341.1347 7.4195 4.0195 SMD 31200 -10.6819 -14.4248 5.59139 0 0 -36.5034 PRESSURE: 31200 -11047.2 101.056 161.394 101.056 -12076.4 -116.119 145.737 -97.7255 -13170.5 GPRESSURE: 31200 1042.25 189.535 311.899 43.1923 650.168 -53.8684 226.917 81.0573 -1081.77 PRESSAVG: 31200 712.843 20.2248 252.153 20.2248 444.348 -41.4618 232.706 -29.8722 -1111.65 GPRESSAVG: 31200 715.793 6.2375 243.052 8.49451 449.902 -54.0942 236.188 -17.688 -1117.79 ENERGY: 31200 6346.1422 12242.4482 5032.9670 243.6535 -113415.7247 1258.1943 2.7495 0.0000 35526.4306 -52763.1395 311.2605 -88289.5701 -52573.3176 310.3727 -12098.0209 203.5490 455087.3217 15.1808 15.9697 SMD 31300 -11.5285 -14.4289 5.85372 0 0 -54.7992 PRESSURE: 31300 -11710.1 265.369 240.667 265.369 -11523.3 -541.468 229.593 -514.328 -12972.5 GPRESSURE: 31300 398.562 248.347 436.152 235.992 500.081 -301.272 358.132 -257.458 -1211.9 PRESSAVG: 31300 747.153 -84.8482 166.702 -84.8482 456.868 -122.728 155.048 -99.5077 -1245.1 GPRESSAVG: 31300 741.646 -80.8954 173.387 -79.8833 447.419 -113.048 158.539 -95.5216 -1240.71 ENERGY: 31300 6406.9986 12337.0491 4999.7135 255.0479 -113097.9707 1143.3844 2.4357 0.0000 35223.2332 -52730.1083 308.6041 -87953.3415 -52542.1183 309.8030 -12068.6284 -104.4188 456172.4850 -13.6924 -17.2151 SMD 31400 -11.8418 -14.4606 5.93728 0 0 -60.6747 PRESSURE: 31400 -11469 -123.079 -131.228 -123.079 -11380.2 95.4047 -151.481 122.694 -12725.4 GPRESSURE: 31400 679.707 -57.9948 -28.3983 -22.0817 556.954 204.864 -34.2634 125.723 -872.548 PRESSAVG: 31400 676.469 21.8032 6.31086 21.8032 352.065 -41.1741 -9.5649 -14.9162 -1000.74 GPRESSAVG: 31400 681.133 37.6617 19.0595 28.2056 348.86 -35.6531 -5.62203 -20.6064 -997.98 ENERGY: 31400 6451.6002 12281.8375 5128.0810 232.1516 -113253.5301 1212.8900 2.9429 0.0000 35260.6220 -52683.4049 308.9316 -87944.0269 -52507.7707 310.1085 -11858.1838 121.3709 456022.7669 9.2655 10.6708 SMD 31500 -11.8794 -14.4002 5.65365 0 0 -41.0379 PRESSURE: 31500 -10946.4 -25.1614 143.802 -25.1614 -11747.1 -109.049 130.624 -77.6294 -13530.7 GPRESSURE: 31500 832.517 43.3225 75.7568 -48.0381 551.707 -14.1515 76.5593 -14.892 -1399.19 PRESSAVG: 31500 710.084 -2.44931 61.9104 -2.44931 451.53 7.52483 41.9173 34.8815 -1243.14 GPRESSAVG: 31500 717.422 -8.29812 51.1874 -1.32692 465.038 2.16991 34.8266 20.9866 -1241.26 ENERGY: 31500 6513.8239 12277.1462 5063.4773 240.5032 -113421.0904 1389.1036 3.2122 0.0000 35269.0542 -52664.7697 309.0055 -87933.8239 -52476.9371 310.9071 -12074.7338 -4.9893 456513.5442 -27.1740 -19.6007 SMD 31600 -11.3733 -14.6304 5.44071 0 0 -26.3124 PRESSURE: 31600 -10929.8 -81.4253 28.7091 -81.4253 -10999.8 -102.454 26.5623 -64.6049 -12878.2 GPRESSURE: 31600 1194.45 -73.3628 82.0422 126.296 1122.96 -38.8713 -150.117 31.2911 -894.735 PRESSAVG: 31600 632.813 -107.862 155.215 -107.862 526.999 9.4651 147.528 43.1241 -1179.02 GPRESSAVG: 31600 629.741 -110.543 152.082 -117.011 519.333 11.7152 140.818 48.8334 -1175.51 ENERGY: 31600 6443.3507 12259.1856 5068.4748 254.1047 -113124.6780 1272.4955 3.4209 0.0000 35201.8751 -52621.7707 308.4169 -87823.6458 -52440.2131 310.5764 -11602.5999 474.2255 456513.2034 -6.4008 -8.8120 SMD 31700 -10.9307 -14.4927 5.24048 0 0 -12.47 PRESSURE: 31700 -11829.4 -356.327 79.1202 -356.327 -11693.5 -273.703 70.9592 -243.052 -13376.1 GPRESSURE: 31700 765.084 -240.872 138.477 -171.014 559.854 -328.701 81.6771 -365.944 -1352.36 PRESSAVG: 31700 585.913 -137.795 84.6274 -137.795 534.805 34.2191 77.8294 70.9688 -1149.31 GPRESSAVG: 31700 589.281 -135.581 85.8838 -129.246 542.623 25.3028 75.1867 77.9069 -1158.54 ENERGY: 31700 6489.9329 12321.5990 4993.7559 260.4595 -113204.0307 1159.6840 2.8097 0.0000 35360.5403 -52615.2493 309.8071 -87975.7896 -52430.7985 310.8438 -12299.6400 -9.1420 456179.8553 -9.5294 -8.8780 SMD 31800 -10.7431 -14.1967 5.49429 0 0 -30.174 PRESSURE: 31800 -11667.6 -849.966 554.706 -849.966 -11395.8 -26.1466 546.468 3.99941 -13140.2 GPRESSURE: 31800 366.237 -577.449 469.177 -550.661 595.758 -101.331 287.729 -181.117 -1086.26 PRESSAVG: 31800 600.144 -161.51 186.205 -161.51 548.886 -95.2123 177.64 -64.6209 -1085.8 GPRESSAVG: 31800 594.56 -156.786 192.157 -158.811 541.752 -95.0299 185.42 -66.4521 -1085.36 ENERGY: 31800 6412.4103 12286.2879 5021.6100 254.8693 -113140.0476 1167.3105 2.5051 0.0000 35338.7832 -52656.2713 309.6164 -87995.0545 -52473.8521 310.6885 -12067.8372 -41.4206 457009.5202 21.0751 16.9830 SMD 31900 -10.5088 -13.826 5.47169 0 0 -28.6732 PRESSURE: 31900 -11537.1 -159.758 107.282 -159.758 -12098.9 -94.7519 104.622 -64.4884 -12943.9 GPRESSURE: 31900 491.675 38.4609 177.263 50.5052 41.2462 97.8022 -34.7062 -7.98451 -1134.37 PRESSAVG: 31900 646.797 -212.055 132.348 -212.055 456.198 -25.6257 131.473 5.45433 -1016.23 GPRESSAVG: 31900 644.049 -216.395 134.795 -222.075 452.586 -22.9777 126.573 12.8933 -1007.46 ENERGY: 31900 6534.7276 12234.5465 4992.2231 249.7672 -113189.6169 1119.2522 2.2174 0.0000 35325.4820 -52731.4009 309.4999 -88056.8829 -52547.6926 310.1089 -12193.3010 -200.4834 456705.9690 28.9227 29.7243 SMD 32000 -10.5745 -13.5307 5.46356 0 0 -28.1779 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 32000 -11309.6 -223.647 117.403 -223.647 -11749.1 -228.591 114.313 -199.975 -13199.1 GPRESSURE: 32000 1000.22 -106.748 175.144 -164.588 254.808 -63.6342 166.691 -202.412 -1013.3 PRESSAVG: 32000 624.668 -142.323 158.293 -142.323 543.285 -7.77381 154.188 21.1574 -1081.28 GPRESSAVG: 32000 624.76 -136.33 153.699 -145.944 541.708 -2.84843 161.288 5.41629 -1081.7 TIMING: 32000 CPU: 743.06, 0.023334/step Wall: 743.06, 0.023334/step, 38.6825 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32000 6445.8394 12153.2263 4969.6145 223.7510 -113265.6891 1136.8022 1.7169 0.0000 35652.5686 -52682.1703 312.3656 -88334.7389 -52497.4296 309.8488 -12085.9514 80.5774 455748.3411 28.8915 28.2569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES SMD 32100 -10.2657 -13.3676 5.32453 0 0 -18.5878 PRESSURE: 32100 -11625.5 363.74 120.481 363.74 -11135.8 -454.441 126.916 -429.788 -13386.6 GPRESSURE: 32100 636.72 170.567 181.596 272.45 754.21 -456.976 -137.922 -240.857 -1460.4 PRESSAVG: 32100 520.608 -40.6891 31.1405 -40.6891 513.92 -135.382 36.0095 -109.821 -1078.87 GPRESSAVG: 32100 527.778 -53.0785 35.3401 -36.9887 513.623 -140.162 31.9646 -100.701 -1080.02 ENERGY: 32100 6416.9345 12187.0557 5026.9781 249.3608 -113053.4992 1042.0434 1.6009 0.0000 35370.5781 -52758.9476 309.8950 -88129.5257 -52569.9000 310.4306 -12049.2791 -23.1580 457045.3401 -14.7797 -12.8719 SMD 32200 -10.3461 -13.2578 5.50596 0 0 -31.2631 PRESSURE: 32200 -11965.6 78.3861 -153.963 78.3861 -11713.9 -151.254 -152.63 -129.983 -13067.9 GPRESSURE: 32200 308.934 132.452 -235.149 -0.731422 549.314 -20.6442 -62.6505 17.2443 -1286.31 PRESSAVG: 32200 532.745 19.4165 102.757 19.4165 586.728 -98.3916 109.175 -73.6396 -1007.78 GPRESSAVG: 32200 530.947 20.5486 94.8532 23.698 595.332 -89.7828 116.202 -83.4406 -1009.12 ENERGY: 32200 6466.5645 12277.1124 5021.8062 245.0790 -112962.5650 882.6732 1.8146 0.0000 35343.5090 -52724.0061 309.6578 -88067.5151 -52541.2838 310.0007 -12249.1349 -142.6857 457072.7382 37.2322 39.0535 LDB: ============= START OF LOAD BALANCING ============== 792.184 LDB: ============== END OF LOAD BALANCING =============== 792.184 SMD 32300 -10.3797 -13.1995 5.53979 0 0 -33.683 PRESSURE: 32300 -11535.2 232.549 -44.4799 232.549 -11484.7 -15.0264 -39.8646 7.28364 -12957.1 GPRESSURE: 32300 762.633 364.043 101.08 144.786 680.196 131.94 -41.4242 227.414 -1024.44 PRESSAVG: 32300 648.44 -14.8662 24.8781 -14.8662 453.871 -94.5053 26.7366 -72.5686 -1090.59 GPRESSAVG: 32300 640.856 -17.3776 20.867 -7.2699 448.69 -109.927 28.4419 -68.8725 -1080.94 ENERGY: 32300 6477.7187 12070.3767 5038.2711 211.2126 -112943.1654 1144.9610 1.6637 0.0000 35317.3327 -52681.6289 309.4285 -87998.9616 -52490.1844 310.3547 -11992.3094 139.4620 456560.9332 3.9078 2.8701 LDB: ============= START OF LOAD BALANCING ============== 794.537 LDB: TIME 794.538 LOAD: AVG 1.53292 MAX 1.5824 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25397 LDB: TIME 794.538 LOAD: AVG 1.53292 MAX 1.5824 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25397 LDB: ============== END OF LOAD BALANCING =============== 794.54 SMD 32400 -10.5772 -13.6252 5.88423 0 0 -57.6836 PRESSURE: 32400 -11633.4 -347.73 245.064 -347.73 -11541.5 -92.0516 248.839 -66.635 -12798.9 GPRESSURE: 32400 680.903 -214.947 266.373 -217.837 834.497 -121.637 234.496 -182.235 -857.265 PRESSAVG: 32400 560.868 35.5211 53.9227 35.5211 512.225 -68.9118 58.1776 -43.3512 -1105.75 GPRESSAVG: 32400 567.682 42.2234 65.2229 44.3664 511.066 -56.4763 51.9072 -42.0643 -1116.33 ENERGY: 32400 6433.7908 12102.3662 5017.7606 244.4585 -113030.3185 1186.5521 1.8332 0.0000 35301.7232 -52741.8338 309.2917 -88043.5570 -52550.0520 309.2593 -11991.2570 219.3783 455646.8709 -10.8863 -12.5284 SMD 32500 -10.909 -13.3637 5.48337 0 0 -29.9015 PRESSURE: 32500 -11507.6 -252.285 -110.396 -252.285 -11560.6 -77.5798 -110.618 -52.2317 -13998.1 GPRESSURE: 32500 436.347 -320.837 57.5121 -223.49 563.347 -40.7158 109.353 -25.5461 -1706.66 PRESSAVG: 32500 655.617 -62.4738 106.265 -62.4738 526.149 9.90689 107.348 32.12 -1167.06 GPRESSAVG: 32500 654.152 -66.656 109.409 -86.191 523.627 12.1168 110.99 22.2929 -1168.22 ENERGY: 32500 6433.4908 12183.5606 5035.4738 272.8320 -112959.1770 943.5753 1.5082 0.0000 35325.6965 -52763.0398 309.5018 -88088.7363 -52572.0612 309.4748 -12355.4307 -235.6547 456137.3021 4.9032 3.1872 SMD 32600 -11.1348 -13.374 5.6355 0 0 -40.5413 PRESSURE: 32600 -11386.7 108.425 -336.275 108.425 -11655.5 -210.753 -336.267 -197.98 -13633.3 GPRESSURE: 32600 1000.92 -85.4674 -14.4197 59.0166 657.918 -263.617 -86.5157 -134.377 -1333.24 PRESSAVG: 32600 591.827 45.4977 53.7268 45.4977 577.23 -53.4344 52.0813 -34.2139 -1200.62 GPRESSAVG: 32600 592.206 37.3904 51.9571 47.1665 583.248 -59.9887 61.0817 -24.5817 -1200.55 ENERGY: 32600 6507.9673 12220.8801 5025.0883 246.7780 -113309.4182 1115.3043 0.8175 0.0000 35463.2146 -52729.3682 310.7066 -88192.5828 -52537.3360 310.2885 -12225.1443 108.5327 455908.4017 -10.5199 -8.3664 SMD 32700 -10.6579 -13.5568 5.39466 0 0 -23.8772 PRESSURE: 32700 -11481.3 146.205 69.5556 146.205 -12135.8 -245.433 71.3362 -241.253 -13834.3 GPRESSURE: 32700 709.593 -69.8913 121.839 57.358 168.204 -194.037 291.045 -124.017 -1634.93 PRESSAVG: 32700 614.518 16.3506 165.44 16.3506 547.254 -26.5294 168.42 -17.9695 -1221.85 GPRESSAVG: 32700 617.363 20.1385 165.454 22.2984 541.368 -24.6543 166.023 -11.7451 -1216.7 ENERGY: 32700 6466.5142 12302.1229 5068.1850 235.8785 -113269.9557 1138.9683 0.5253 0.0000 35324.5225 -52733.2391 309.4915 -88057.7616 -52539.2118 310.5764 -12483.7922 -252.3769 456099.6083 -20.0259 -19.3236 SMD 32800 -10.9961 -13.2375 5.23984 0 0 -13.1898 PRESSURE: 32800 -11385.6 156.598 86.5584 156.598 -11872.9 -292.16 90.9159 -273.26 -13221.8 GPRESSURE: 32800 664.222 -32.9105 155.258 99.666 531.872 -100.363 256.646 -11.8205 -1126.38 PRESSAVG: 32800 696.681 -103.559 81.7473 -103.559 512.163 -15.2349 85.0639 -5.89894 -1132.09 GPRESSAVG: 32800 689.508 -89.2708 68.6645 -95.0533 510.414 -18.1646 81.2849 -4.53578 -1135.49 ENERGY: 32800 6569.2856 12144.2836 5021.5869 247.5190 -113085.2029 1161.4355 1.6703 0.0000 35143.0506 -52796.3714 307.9016 -87939.4220 -52612.1005 310.0431 -12160.1195 23.2385 456210.7437 25.5847 21.4776 SMD 32900 -11.0445 -13.2296 5.53033 0 0 -33.4427 PRESSURE: 32900 -11440.5 413.961 22.6431 413.961 -11689.4 -406.901 25.3912 -385.407 -13007.1 GPRESSURE: 32900 922.722 196.839 37.8346 58.7883 644.899 -100.699 158.062 -46.8112 -906.858 PRESSAVG: 32900 603.222 -68.429 63.9678 -68.429 550.019 -34.5344 67.5669 -9.62073 -1104.47 GPRESSAVG: 32900 607.679 -78.961 64.0285 -75.8443 553.519 -27.1966 66.8829 -14.4841 -1110.02 ENERGY: 32900 6336.4602 12208.7527 5036.4177 264.4468 -113161.3397 1118.0784 2.2016 0.0000 35439.0443 -52755.9379 310.4949 -88194.9822 -52559.0630 309.1639 -12045.6512 220.2543 455266.1095 16.2569 17.0607 SMD 33000 -10.8819 -13.8346 5.45389 0 0 -28.201 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 33000 -11879.7 218.606 -251.859 218.606 -12080.1 -15.7672 -250.616 -0.380355 -13162.3 GPRESSURE: 33000 233.326 61.5056 -230.495 -54.4953 200.818 26.7365 -119.408 74.3199 -1215.97 PRESSAVG: 33000 574.523 14.9138 39.9694 14.9138 551.121 -63.9077 43.0365 -42.5259 -1126.97 GPRESSAVG: 33000 574.907 18.069 49.0501 9.85853 550.908 -65.3768 41.4905 -45.9925 -1126.36 TIMING: 33000 CPU: 766.492, 0.0234312/step Wall: 766.492, 0.0234312/step, 38.8372 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33000 6407.9191 12229.5798 4997.7186 232.4181 -113287.5943 1168.3547 1.1013 0.0000 35444.3659 -52806.1371 310.5415 -88250.5030 -52616.0638 309.7405 -12374.0323 -260.6084 455194.2400 -0.4416 -0.1821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES SMD 33100 -11.5691 -14.0201 5.31393 0 0 -18.5458 PRESSURE: 33100 -11801.9 174.301 -37.1806 174.301 -11586.7 179.087 -30.5987 204.947 -13461.6 GPRESSURE: 33100 372.182 75.5352 83.6497 -113.357 517.009 117.193 72.7998 80.4222 -1517.19 PRESSAVG: 33100 513.196 -39.1975 13.7344 -39.1975 511.187 -45.9542 16.6736 -25.0649 -1012.6 GPRESSAVG: 33100 516.747 -40.3734 11.9393 -33.9627 503.403 -56.2641 15.3096 -26.1326 -1009.87 ENERGY: 33100 6551.4864 12223.8260 5012.9757 242.9875 -113020.4831 929.7109 1.8100 0.0000 35228.2996 -52829.3870 308.6485 -88057.6866 -52644.2739 310.2106 -12283.4009 -209.3342 456130.9082 3.9290 3.4270 SMD 33200 -11.3094 -13.8611 5.59573 0 0 -38.1944 PRESSURE: 33200 -11712.2 118.501 -92.1203 118.501 -11679.5 353.733 -85.9136 384.447 -13223.7 GPRESSURE: 33200 752.894 -82.961 182.836 -55.0148 527.349 25.4242 -83.1807 222.028 -1099.07 PRESSAVG: 33200 570.842 44.0484 22.7713 44.0484 509.443 -47.5983 30.3656 -17.4298 -1118.44 GPRESSAVG: 33200 568.917 42.9283 28.4813 47.0158 510.418 -47.8279 21.5253 -14.2654 -1117.24 ENERGY: 33200 6356.5233 12191.3182 5028.5135 267.0246 -113530.4070 1317.4838 2.3333 0.0000 35587.1989 -52780.0113 311.7929 -88367.2102 -52587.6952 309.7157 -12205.1120 60.3924 455406.2660 -12.7176 -12.6353 SMD 33300 -11.1879 -14.3001 5.68547 0 0 -44.4993 PRESSURE: 33300 -11352.3 51.7785 -79.4504 51.7785 -11438.9 7.42721 -85.9108 36.732 -12971.4 GPRESSURE: 33300 924.285 67.6094 51.249 -7.81748 795.06 -131.825 45.9568 -209.531 -985.64 PRESSAVG: 33300 592.526 39.9158 -0.813095 39.9158 599.564 -101.997 -5.3552 -73.3257 -1155.78 GPRESSAVG: 33300 593.076 38.0106 -7.45845 34.6636 600.52 -88.839 9.24038 -77.9792 -1154.29 ENERGY: 33300 6294.1693 12274.3347 5038.5771 253.2903 -113015.3269 1154.7660 2.2500 0.0000 35309.0121 -52688.9272 309.3556 -87997.9394 -52502.9136 310.2020 -11920.8966 244.5685 455057.3352 12.1023 13.1019 SMD 33400 -11.515 -14.1053 5.67002 0 0 -43.4952 PRESSURE: 33400 -11524.9 -89.4463 -76.5708 -89.4463 -12011 110.424 -77.41 146.214 -12983 GPRESSURE: 33400 515.624 8.71014 52.6562 11.9249 273.184 58.6171 99.5179 20.9771 -968.463 PRESSAVG: 33400 548.951 1.7889 71.5668 1.7889 499.246 -164.411 68.661 -132.027 -1046.25 GPRESSAVG: 33400 546.035 8.93388 70.8748 -6.81996 506.306 -163.83 64.0876 -119.027 -1045.55 ENERGY: 33400 6364.2055 12313.0937 5073.0365 245.0809 -113012.2855 989.4079 2.5979 0.0000 35405.9386 -52618.9244 310.2048 -88024.8630 -52427.3862 310.3630 -12172.9618 -59.8850 454790.2323 0.6491 2.2626 SMD 33500 -11.3962 -14.2742 5.85419 0 0 -56.3604 PRESSURE: 33500 -12305.9 229.99 -163.513 229.99 -11484.6 4.42742 -167.304 34.1962 -13337.1 GPRESSURE: 33500 28.7295 14.6801 -242.922 -7.71971 734.03 83.3515 -241.847 139.306 -1164.31 PRESSAVG: 33500 439.575 -50.8211 59.6092 -50.8211 573.953 -42.5912 60.4926 -10.8798 -1042.31 GPRESSAVG: 33500 438.011 -60.1479 63.1134 -42.4249 583.582 -52.1406 60.9615 -17.9753 -1044.39 ENERGY: 33500 6469.9080 12197.9505 5069.5461 245.9799 -113047.6143 1105.9457 2.1422 0.0000 35216.3042 -52739.8377 308.5434 -87956.1419 -52556.2794 310.5862 -12375.8449 -133.8515 454389.2039 -9.5952 -7.5984 SMD 33600 -11.2443 -14.2485 5.81818 0 0 -53.9279 PRESSURE: 33600 -12239.6 256.926 298.431 256.926 -12099.9 174.87 298.125 201.194 -13562.8 GPRESSURE: 33600 -2.16515 -231.941 160.408 138.213 313.912 160.1 169.084 179.042 -1424.73 PRESSAVG: 33600 448.275 19.8829 79.7216 19.8829 535.355 -124.395 77.5302 -96.9891 -1022.42 GPRESSAVG: 33600 445.693 5.80795 78.9794 19.2891 529.704 -122.387 60.64 -96.9683 -1027.24 ENERGY: 33600 6473.4830 12283.8437 5022.7587 241.6712 -112863.2817 940.4353 1.4788 0.0000 35207.4015 -52692.2094 308.4654 -87899.6108 -52508.2537 309.6755 -12634.1093 -370.9930 455392.8808 -12.9314 -17.2824 SMD 33700 -11.009 -13.809 5.67137 0 0 -43.7972 PRESSURE: 33700 -11609.9 -55.1925 -122.036 -55.1925 -11964.1 254.086 -116.682 274.576 -13473 GPRESSURE: 33700 771.987 -191.304 -211.067 -45.9756 385.896 -38.2655 -83.0574 132.697 -1249.71 PRESSAVG: 33700 604.785 -34.3584 -1.39029 -34.3584 682.264 47.011 -1.36722 70.101 -1251.46 GPRESSAVG: 33700 596.396 -20.9227 0.0914138 -31.5105 680.723 48.8854 8.20202 67.8163 -1250.24 ENERGY: 33700 6492.3729 12174.2412 5081.7159 257.2380 -113070.0367 1254.5241 1.9693 0.0000 35264.0994 -52543.8759 308.9621 -87807.9753 -52362.6244 310.3647 -12348.9930 -30.6098 454698.7397 11.8636 8.9608 SMD 33800 -10.5179 -13.8871 5.70171 0 0 -45.9748 PRESSURE: 33800 -11626.1 54.6667 29.7896 54.6667 -11587.4 29.2011 29.2746 42.3524 -12739.4 GPRESSURE: 33800 630.205 -62.4195 32.8089 20.9761 595.538 22.3847 -73.6593 -49.6275 -687.991 PRESSAVG: 33800 541.336 -19.3755 -4.78999 -19.3755 528.904 23.5041 -3.47549 39.6782 -1169.36 GPRESSAVG: 33800 553.624 -10.0639 -3.07048 -13.7764 525.553 26.6065 -6.79854 31.2373 -1169.16 ENERGY: 33800 6330.0292 12251.8173 5047.1646 274.6007 -113159.7216 1239.7521 1.5535 0.0000 35367.3462 -52647.4581 309.8667 -88014.8043 -52457.8647 310.6521 -11984.3274 179.2504 455013.0993 -33.0401 -29.9935 SMD 33900 -11.1126 -13.3214 5.48088 0 0 -30.701 PRESSURE: 33900 -11921.9 64.3203 36.483 64.3203 -11967.5 229.869 45.319 251.45 -12910 GPRESSURE: 33900 349.976 1.70519 6.13171 -5.10768 443.751 72.3033 23.4667 232.267 -719.875 PRESSAVG: 33900 444.078 -12.4642 8.04469 -12.4642 672.49 76.6741 13.1028 93.0977 -1102.15 GPRESSAVG: 33900 445.878 -18.8971 4.64867 -14.3789 668.422 71.0697 22.7412 90.4746 -1107.01 ENERGY: 33900 6356.3501 12268.5241 5078.9089 246.9350 -113294.7227 1174.4481 2.0366 0.0000 35538.1844 -52629.3355 311.3635 -88167.5199 -52431.5091 310.8443 -12266.4773 24.6177 454692.7509 4.8069 2.4309 SMD 34000 -10.6466 -13.1568 5.62642 0 0 -40.8828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 34000 -11831.9 -137.279 -100.196 -137.279 -11459.5 -248.325 -98.6606 -220.919 -12769.9 GPRESSURE: 34000 439.041 -18.859 -105.037 -53.2994 544.143 -359.878 227.285 -105.068 -778.65 PRESSAVG: 34000 581.726 -14.0891 -32.3224 -14.0891 493.402 -39.4516 -26.6773 -12.5865 -1120.76 GPRESSAVG: 34000 578.952 -5.24089 -21.2613 -9.8396 498.484 -48.2884 -31.5475 -0.753021 -1115.67 TIMING: 34000 CPU: 789.801, 0.0233091/step Wall: 789.801, 0.0233091/step, 38.6284 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34000 6333.0464 12305.4781 5032.8038 261.5768 -113132.2692 1101.2483 2.3760 0.0000 35425.2347 -52670.5049 310.3739 -88095.7397 -52481.0526 310.4614 -12020.4522 68.1781 454962.9404 -15.2107 -12.7445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES SMD 34100 -9.83896 -12.9594 5.71898 0 0 -47.3833 PRESSURE: 34100 -11965.1 -230.3 -114.274 -230.3 -11971.8 -95.0591 -101.464 -73.6984 -13213.9 GPRESSURE: 34100 497.237 -145.083 -88.3527 -196.156 -85.6165 128.064 -145.424 -175.359 -1164.88 PRESSAVG: 34100 604.615 17.0244 42.0288 17.0244 477.493 -15.5667 47.9946 8.03924 -1019.35 GPRESSAVG: 34100 604.642 16.2024 25.9352 15.3463 468.454 -7.53833 51.6965 10.0437 -1010.14 ENERGY: 34100 6445.0042 12195.7895 5072.8820 249.6673 -113170.5768 1092.2140 3.6109 0.0000 35408.8322 -52702.5766 310.2302 -88111.4088 -52508.5803 310.4746 -12383.6184 -251.0871 455425.7529 20.9191 20.9853 SMD 34200 -9.48999 -12.5605 5.64832 0 0 -42.5431 PRESSURE: 34200 -11645.9 -202.292 -274.604 -202.292 -11358.6 -405.615 -270.637 -390.69 -13032.9 GPRESSURE: 34200 834.338 62.286 -65.6563 -215.254 880.629 -578.853 -104.948 -448.702 -855.996 PRESSAVG: 34200 564.736 -101.959 51.6499 -101.959 606.149 -54.8305 57.775 -39.3661 -1263.14 GPRESSAVG: 34200 565.279 -113.488 58.2048 -98.3533 609.313 -56.6479 51.8494 -44.8136 -1270.36 ENERGY: 34200 6306.9044 12208.5083 5044.1849 253.3762 -113334.1408 1408.2701 1.2524 0.0000 35420.4918 -52691.1527 310.3323 -88111.6445 -52501.8760 310.2418 -12012.4724 286.3237 454887.7853 -30.7529 -31.9229 SMD 34300 -9.38527 -12.3594 5.39904 0 0 -25.2929 PRESSURE: 34300 -11835 -338.742 294.094 -338.742 -11151.1 -339.338 297.306 -329.341 -13130.1 GPRESSURE: 34300 242.629 -227.976 254.409 -194.005 668.17 -280.574 187.211 -165.611 -1016.34 PRESSAVG: 34300 572.56 -47.986 38.3301 -47.986 514.627 -53.6083 41.51 -36.5689 -1229.28 GPRESSAVG: 34300 563.009 -36.5168 34.7391 -56.0763 518.032 -60.2658 55.9105 -29.8779 -1229.35 ENERGY: 34300 6373.8555 12266.4321 5054.7938 237.7143 -113145.3709 1133.7666 1.4104 0.0000 35386.9831 -52690.4151 310.0387 -88077.3982 -52496.6843 309.7700 -12038.7622 -35.1799 456006.3430 -47.3651 -49.4360 SMD 34400 -9.36939 -12.4692 5.54842 0 0 -35.7411 PRESSURE: 34400 -12083.4 -63.2962 42.3739 -63.2962 -11723.1 -339.902 55.5098 -320.174 -13058.7 GPRESSURE: 34400 -19.3385 -114.715 113.276 -86.9837 492.91 -153.838 4.41726 -56.9965 -1047.88 PRESSAVG: 34400 564.584 -27.1889 52.3416 -27.1889 545.428 -107.939 60.6933 -92.4777 -1078.64 GPRESSAVG: 34400 567.34 -39.1251 58.4145 -27.9779 550.114 -92.3894 46.562 -93.9112 -1077.49 ENERGY: 34400 6503.2522 12180.6255 5029.0293 236.8859 -113243.9261 1286.3233 2.1695 0.0000 35295.2755 -52710.3647 309.2353 -88005.6403 -52531.2217 309.5256 -12288.3970 -191.4369 455838.5786 10.4569 13.3228 SMD 34500 -9.43486 -12.2066 5.36697 0 0 -23.2039 PRESSURE: 34500 -11004.4 -65.5556 162.407 -65.5556 -11592.5 -1.68642 173.31 15.3485 -13455.8 GPRESSURE: 34500 943.902 200.82 357.037 55.4795 919.061 80.6055 42.9762 136.534 -1103.45 PRESSAVG: 34500 594.487 73.2826 64.3334 73.2826 519.488 86.659 78.1903 104.465 -1205.36 GPRESSAVG: 34500 595.786 77.5458 60.5863 69.5902 515.007 85.3228 77.2828 99.1236 -1199.61 ENERGY: 34500 6468.5374 12389.0746 4962.3006 253.7180 -113328.6484 1284.5019 1.7137 0.0000 35300.0001 -52668.8020 309.2766 -87968.8021 -52481.1499 310.2233 -12017.5851 253.1711 455804.3930 -30.4629 -29.6047 SMD 34600 -9.42289 -12.6709 5.21754 0 0 -12.8911 PRESSURE: 34600 -11627.9 218.707 -250.363 218.707 -11539.5 -41.7857 -247.957 -19.8312 -13188.6 GPRESSURE: 34600 714.912 138.169 -226.322 254.007 811.425 -93.4413 -152.352 -25.901 -1098.01 PRESSAVG: 34600 683.555 60.6682 29.4011 60.6682 532.641 7.86044 34.7713 31.5427 -1258.83 GPRESSAVG: 34600 685.735 66.3026 28.5375 56.5556 530.697 1.89642 32.0389 27.9183 -1258.56 ENERGY: 34600 6432.0689 12229.5219 4996.0258 251.9010 -113308.1085 1430.4540 1.8034 0.0000 35372.0185 -52594.3150 309.9076 -87966.3335 -52408.5967 310.6742 -12118.6307 142.7743 455720.1390 -14.2111 -14.0445 SMD 34700 -9.82667 -13.203 5.53444 0 0 -34.9786 PRESSURE: 34700 -11941.8 424.861 -259.142 424.861 -11653 -209.849 -248.249 -179.14 -13618.4 GPRESSURE: 34700 634.38 218.366 111.194 321.03 581.636 -220.219 -273.634 -37.9265 -1283.03 PRESSAVG: 34700 645.726 135.765 -63.5736 135.765 613.303 -0.283911 -58.3522 23.5999 -1208.13 GPRESSAVG: 34700 649.736 142.339 -57.9477 137.37 613.327 -9.7102 -53.3216 21.2819 -1217.53 ENERGY: 34700 6530.1203 12343.7463 5005.8305 247.6697 -113303.0056 1212.8845 2.9328 0.0000 35236.1189 -52723.7025 308.7170 -87959.8214 -52537.7348 311.3569 -12404.4290 -22.3370 456298.5229 16.9652 15.1791 SMD 34800 -10.1264 -13.0347 5.56478 0 0 -37.1558 PRESSURE: 34800 -11238 255.175 -37.2829 255.175 -11274.8 156.618 -24.6106 171.224 -12944.4 GPRESSURE: 34800 974.149 129.243 26.3632 133.583 871.791 264.243 304.464 231.956 -672.439 PRESSAVG: 34800 644.705 68.6667 -0.36353 68.6667 574.406 49.9085 13.2548 74.261 -1131.33 GPRESSAVG: 34800 640.384 58.5496 -10.5973 75.4939 569.439 63.5572 18.2041 88.5791 -1127.93 ENERGY: 34800 6442.9039 12347.6498 5031.1145 250.7956 -113531.1824 1338.3727 2.0560 0.0000 35397.3789 -52720.9108 310.1298 -88118.2897 -52536.1572 310.1786 -11819.0665 391.1672 455354.7083 29.2611 27.2962 SMD 34900 -10.2884 -13.2806 5.4413 0 0 -28.6461 PRESSURE: 34900 -11497.3 81.5992 -129.13 81.5992 -11328.9 -350.976 -120.437 -338.064 -13578.7 GPRESSURE: 34900 631.129 -14.3775 -67.7701 51.6902 546.259 -218.852 -174.852 -260.466 -1307.61 PRESSAVG: 34900 542.269 30.1727 14.2859 30.1727 615.984 39.8742 26.2658 53.6858 -1196.62 GPRESSAVG: 34900 540.285 25.7755 20.5966 41.7815 616.071 41.8702 22.4341 45.0081 -1200.68 ENERGY: 34900 6386.7045 12140.7153 5006.0130 241.1963 -113251.6909 1121.6969 1.4616 0.0000 35520.9363 -52832.9670 311.2124 -88353.9033 -52650.3383 310.3062 -12134.9709 -43.4082 456310.0732 -12.7893 -14.7744 SMD 35000 -10.3449 -13.7717 5.38292 0 0 -24.6596 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 35000 -11509.1 65.1656 284.503 65.1656 -11215.9 -27.5278 292.915 -10.3375 -13294.1 GPRESSURE: 35000 662.189 -74.9604 309.239 -43.467 763.396 -112.906 251.34 71.814 -1029.23 PRESSAVG: 35000 682.905 39.5636 2.67044 39.5636 594.56 48.269 11.3409 66.1351 -1258.1 GPRESSAVG: 35000 682.891 53.677 2.08888 31.1349 600.741 46.5309 9.33617 65.292 -1252.82 TIMING: 35000 CPU: 813.022, 0.0232215/step Wall: 813.022, 0.0232215/step, 38.4768 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35000 6421.1550 12208.7384 5038.3371 239.1758 -113331.7708 1313.5323 2.1032 0.0000 35267.9485 -52840.7806 308.9958 -88108.7291 -52652.1766 309.9799 -12006.3665 132.1169 457056.2105 6.4550 10.2695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES SMD 35100 -10.4657 -13.3232 4.98964 0 0 2.5959 PRESSURE: 35100 -11996.4 201.793 -235.006 201.793 -11938.7 -462.702 -222.451 -439.403 -13444.9 GPRESSURE: 35100 -199.671 11.0464 -124.336 87.783 -173.995 -268.563 -173.544 -72.3372 -1577.94 PRESSAVG: 35100 480.606 -24.2734 98.7686 -24.2734 664.676 -55.352 110.975 -36.1448 -1035.9 GPRESSAVG: 35100 489.042 -38.3282 98.9175 -25.929 663.378 -54.7673 107.728 -32.2122 -1044 ENERGY: 35100 6445.1792 12254.9579 5010.0087 248.1573 -112858.5216 855.9399 3.0586 0.0000 35195.8022 -52845.4178 308.3637 -88041.2200 -52654.5894 309.3171 -12460.0141 -650.5337 457834.1336 36.4592 36.1397 SMD 35200 -10.4677 -13.1829 5.5023 0 0 -33.0926 PRESSURE: 35200 -11179.6 -229.493 -110.09 -229.493 -11758.2 -107.476 -100.092 -88.796 -13360.3 GPRESSURE: 35200 727.88 -239.975 -79.7214 -188.164 401.234 -155.761 104.363 13.2293 -1079.96 PRESSAVG: 35200 578.433 -86.0366 -70.6617 -86.0366 580.129 -80.322 -59.5535 -60.0837 -1152.59 GPRESSAVG: 35200 574.375 -72.1461 -71.1143 -86.1852 580.273 -76.2778 -51.1876 -61.9567 -1142.82 ENERGY: 35200 6471.4580 12243.7678 5012.0245 251.7583 -113036.8220 995.7256 2.6275 0.0000 35269.7673 -52789.6930 309.0118 -88059.4603 -52609.0642 309.1704 -12099.3470 16.3835 455933.9905 1.9892 3.9432 SMD 35300 -10.7672 -13.5496 5.63351 0 0 -42.2789 PRESSURE: 35300 -11660.8 -209.297 80.5861 -209.297 -12137.8 -86.5172 89.7277 -58.6905 -13595.2 GPRESSURE: 35300 475.877 -42.8427 210.771 -269.841 69.9463 -158.377 194.362 -106.115 -1298.71 PRESSAVG: 35300 536.445 -91.1264 0.575348 -91.1264 618.263 -98.8848 10.9804 -73.0969 -1121.61 GPRESSAVG: 35300 530.002 -95.9094 4.2976 -88.6121 623.428 -109 10.1175 -69.5603 -1125.43 ENERGY: 35300 6440.1569 12251.1615 5096.8567 253.5833 -112993.8775 961.1379 2.4343 0.0000 35181.7999 -52806.7471 308.2410 -87988.5469 -52628.3219 309.2419 -12464.6340 -250.9623 456577.5766 11.0326 9.3341 SMD 35400 -10.6575 -13.5831 5.46711 0 0 -30.787 PRESSURE: 35400 -11553 111.507 -87.7274 111.507 -11210 93.947 -74.8106 126.081 -12535.1 GPRESSURE: 35400 731.962 -32.245 -8.11181 46.7111 893.471 49.9776 110.204 46.3024 -580.819 PRESSAVG: 35400 496.665 -49.1567 107.44 -49.1567 583.181 -44.5077 117.095 -15.6677 -1113.56 GPRESSAVG: 35400 494.832 -37.8303 111.328 -51.2365 579.525 -40.3026 111.264 -17.7973 -1116.9 ENERGY: 35400 6433.9241 12225.4842 4988.4888 254.3308 -113307.7725 1337.4141 3.4538 0.0000 35378.7303 -52685.9465 309.9664 -88064.6768 -52505.7445 310.3649 -11766.0341 348.2045 455220.7542 -11.2364 -14.1800 SMD 35500 -10.4657 -13.7774 5.32575 0 0 -21.0347 PRESSURE: 35500 -11041.4 -36.5679 135.809 -36.5679 -11771 -100.903 148.975 -67.8983 -13091 GPRESSURE: 35500 581.191 10.2563 212.179 56.9172 533.797 -76.6803 108.289 -231.539 -1179.02 PRESSAVG: 35500 617.583 -6.47663 148.904 -6.47663 532.317 -60.1166 160.588 -26.3437 -1074.33 GPRESSAVG: 35500 622.095 -11.2733 142.837 -3.77847 524.435 -53.7529 150.6 -35.6434 -1070.46 ENERGY: 35500 6405.2140 12293.3740 5063.6087 256.5849 -112798.0428 906.0107 4.2630 0.0000 35181.1247 -52687.8630 308.2351 -87868.9877 -52498.8708 310.2036 -11967.7843 -21.3455 456414.6266 25.1897 25.3564 SMD 35600 -10.5854 -14.1827 5.74593 0 0 -50.2978 PRESSURE: 35600 -11360.2 -163.913 8.35416 -163.913 -12204.9 116.731 27.4623 144.815 -12960.6 GPRESSURE: 35600 266.027 -32.9212 97.2096 67.3239 137.231 -48.2081 117.657 -65.1101 -1175.7 PRESSAVG: 35600 620.12 -65.9688 111.595 -65.9688 481.814 -73.1903 128.983 -44.0453 -1046.08 GPRESSAVG: 35600 618.302 -81.2811 108.825 -61.3351 487.462 -88.2162 145.49 -29.0114 -1046.08 ENERGY: 35600 6464.3907 12190.2884 5063.9223 236.4512 -113137.1516 1073.7994 4.1823 0.0000 35503.5757 -52600.5416 311.0602 -88104.1173 -52413.7067 309.8132 -12175.2446 -257.4797 455949.4786 18.6177 19.8964 SMD 35700 -10.4008 -13.7755 5.35182 0 0 -22.9852 PRESSURE: 35700 -10963.4 -35.6275 111.33 -35.6275 -11033.1 158.841 123.857 182.503 -12555.8 GPRESSURE: 35700 1027.7 -8.45944 39.962 75.834 898.581 -108.119 102.463 81.7246 -632.213 PRESSAVG: 35700 545.5 -75.1406 53.1868 -75.1406 562.896 -10.617 64.9574 14.179 -1113.57 GPRESSAVG: 35700 552.727 -70.7498 43.9631 -79.1347 568.733 -14.8034 59.9804 5.13405 -1117.64 ENERGY: 35700 6353.2198 12276.8031 5102.4937 244.7615 -113349.5510 1143.2919 2.7492 0.0000 35430.8284 -52795.4034 310.4229 -88226.2318 -52605.2399 310.4823 -11517.4346 431.3555 456251.6855 -1.7261 1.2732 SMD 35800 -9.92681 -13.6402 5.7515 0 0 -50.8241 PRESSURE: 35800 -11756.2 -598.48 45.0745 -598.48 -11696.3 -152.579 59.3284 -130.998 -13295.8 GPRESSURE: 35800 378.105 -460.497 181.755 -162.445 290.048 -168.269 192.017 -289.082 -1376.62 PRESSAVG: 35800 544.666 -82.3341 17.5117 -82.3341 449.3 28.5195 32.5263 52.2153 -1008.78 GPRESSAVG: 35800 540.529 -84.0569 29.24 -83.6193 455.91 40.8253 25.3766 53.5111 -1000.92 ENERGY: 35800 6404.1349 12205.9468 5074.9309 251.8595 -113297.7458 1093.2834 2.1299 0.0000 35455.5337 -52809.9267 310.6393 -88265.4604 -52619.3596 309.8540 -12249.4406 -236.1568 456406.4688 -4.9381 -1.4926 SMD 35900 -9.64714 -12.6791 6.1548 0 0 -78.914 PRESSURE: 35900 -11523.6 -305.442 91.1634 -305.442 -12172.1 31.1211 109.048 48.8126 -13623.4 GPRESSURE: 35900 649.83 -278.602 211.515 -242.179 296.965 -51.7387 222.028 64.0557 -1236.28 PRESSAVG: 35900 690.159 -9.03923 136.588 -9.03923 526.949 -9.6782 153.815 11.2768 -1192.53 GPRESSAVG: 35900 701.268 -10.0771 142.199 -4.19051 516.318 -15.2554 156.59 19.4963 -1186.5 ENERGY: 35900 6558.3602 12246.3289 5016.4644 256.1873 -113247.2581 1169.1029 1.9739 0.0000 35130.0948 -52868.7456 307.7880 -87998.8404 -52683.6962 309.6346 -12439.7421 -96.4959 456759.7825 8.1919 10.3622 SMD 36000 -9.50692 -12.3366 5.43468 0 0 -28.9503 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 36000 -11804.9 -188.535 81.3547 -188.535 -11418.3 179.219 93.5477 204.837 -13071.4 GPRESSURE: 36000 776.965 -164.473 -7.42337 -58.2946 957.912 58.6362 35.7712 35.8367 -888.284 PRESSAVG: 36000 528.458 5.2386 107.514 5.2386 528.232 11.0155 122.637 32.5529 -984.966 GPRESSAVG: 36000 525.813 10.9394 95.2368 -9.64008 530.347 9.18723 131.311 29.0531 -993.164 TIMING: 36000 CPU: 836.242, 0.0232194/step Wall: 836.242, 0.0232194/step, 38.4668 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 6367.3252 12177.8800 5066.6782 243.4433 -113173.2545 1232.3067 2.1040 0.0000 35208.4957 -52875.0215 308.4749 -88083.5172 -52686.5593 309.1752 -12098.1948 282.1975 455928.5464 23.9082 20.9983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES SMD 36100 -9.35658 -13.2025 5.01426 -0 0 0.190533 PRESSURE: 36100 -11419.4 -329.725 282.459 -329.725 -11950.7 189.992 285.404 217.932 -13603 GPRESSURE: 36100 654.127 -124.39 198.424 -108.081 266.424 213.137 125.864 253.553 -1278.96 PRESSAVG: 36100 595.744 -89.0678 103.244 -89.0678 548.974 -75.2357 108.913 -48.0297 -1178.51 GPRESSAVG: 36100 578.449 -91.0341 107.588 -88.7831 546.36 -69.2246 107.749 -48.6419 -1173.67 ENERGY: 36100 6359.8693 12276.3445 5021.3717 224.0240 -113184.8186 1169.0352 1.7343 0.0000 35329.9739 -52802.4657 309.5393 -88132.4396 -52611.9049 309.8357 -12324.3406 -119.4712 456619.9494 -11.2640 -16.2886 SMD 36200 -10.3959 -13.0757 5.26864 0 0 -17.5535 PRESSURE: 36200 -11901.6 -398.084 213.393 -398.084 -11627.2 -77.6296 211.74 -42.394 -13138.6 GPRESSURE: 36200 358.303 -164.056 162.141 -140.278 477.688 -175.908 108.595 49.4089 -869.207 PRESSAVG: 36200 698.041 -104.636 143.914 -104.636 458.134 -85.934 145.361 -55.0689 -1085.9 GPRESSAVG: 36200 700.031 -102.587 146.716 -94.0978 461.353 -87.8422 150.347 -63.6715 -1087.49 ENERGY: 36200 6346.7723 12252.8423 5111.2687 256.1571 -113151.9442 1061.4252 2.7116 0.0000 35281.2307 -52839.5362 309.1122 -88120.7669 -52648.6842 309.3069 -12222.4576 -11.0721 455977.6104 23.4238 24.6301 LDB: ============= START OF LOAD BALANCING ============== 885.283 LDB: ============== END OF LOAD BALANCING =============== 885.283 SMD 36300 -10.2312 -13.0813 5.2302 0 0 -14.9521 PRESSURE: 36300 -11389.1 -409.231 97.7614 -409.231 -11854 0.840108 91.578 46.2329 -14053.4 GPRESSURE: 36300 306.901 -236.949 -32.5697 -290.874 85.4585 -106.679 91.9352 59.8466 -1728.81 PRESSAVG: 36300 680.308 -84.1275 30.2568 -84.1275 541.225 -60.3533 24.7682 -21.4794 -1120.87 GPRESSAVG: 36300 689.101 -79.5563 31.8326 -88.3512 537.864 -59.5669 15.2145 -27.5383 -1129.76 ENERGY: 36300 6354.2963 12324.7576 5083.6636 275.5006 -113160.6528 861.9136 4.1584 0.0000 35528.7807 -52727.5820 311.2811 -88256.3628 -52536.3910 310.7181 -12432.1448 -445.4827 456233.7630 33.5545 32.4021 LDB: ============= START OF LOAD BALANCING ============== 887.619 LDB: TIME 887.62 LOAD: AVG 1.53173 MAX 1.57067 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25136 LDB: TIME 887.621 LOAD: AVG 1.53173 MAX 1.57067 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25136 LDB: ============== END OF LOAD BALANCING =============== 887.622 SMD 36400 -10.2431 -13.2925 5.29222 0 0 -19.3308 PRESSURE: 36400 -11562.8 -324.612 95.2924 -324.612 -11620.6 199.149 89.9908 242.933 -13248 GPRESSURE: 36400 437.878 -315.833 151.293 -570.006 508.943 206.577 34.1545 216.118 -951.502 PRESSAVG: 36400 581.674 -100.204 30.5191 -100.204 580.407 -48.4612 26.0593 -5.00528 -1232.6 GPRESSAVG: 36400 580.407 -108.754 30.7438 -102.483 585.458 -45.1943 30.6792 4.28896 -1228.13 ENERGY: 36400 6528.8483 12295.0095 5087.9101 241.6794 -113557.2079 1218.8787 3.9272 0.0000 35397.1576 -52783.7970 310.1279 -88180.9546 -52600.0793 310.2738 -12143.7910 -1.5602 455859.7690 -23.5057 -20.7547 SMD 36500 -10.579 -12.9683 6.01044 0 0 -69.3014 PRESSURE: 36500 -11745.8 -294.337 -194.307 -294.337 -11470.9 -208.167 -196.377 -165.764 -12918.2 GPRESSURE: 36500 517.117 -259.521 -100.009 -234.134 756.444 -70.3204 -13.3094 23.7666 -892.371 PRESSAVG: 36500 539.58 -146.864 65.9926 -146.864 552.333 -31.4657 59.9993 9.42741 -1070.36 GPRESSAVG: 36500 537.615 -141.288 61.5157 -150.679 554.133 -29.6415 68.4938 13.1446 -1070.55 ENERGY: 36500 6449.8171 12266.9082 5047.1076 260.3378 -113268.5500 1130.4931 3.7384 0.0000 35310.8065 -52799.3414 309.3713 -88110.1479 -52605.1959 309.8436 -12044.9556 127.0634 457470.4282 7.1849 7.0659 SMD 36600 -10.8521 -12.5688 6.29589 0 0 -89.2036 PRESSURE: 36600 -11903.5 -99.1036 -83.8278 -99.1036 -12250.9 -201.825 -100.49 -156.54 -13795.8 GPRESSURE: 36600 166.107 -17.2659 32.6784 -151.372 146.371 -48.2845 -201.843 115.781 -1806.91 PRESSAVG: 36600 659.553 -99.5404 28.1954 -99.5404 424.518 -84.8784 17.5299 -40.6051 -1058.87 GPRESSAVG: 36600 656.058 -105.35 40.279 -93.3773 421.904 -78.2866 12.1948 -38.8813 -1060.62 ENERGY: 36600 6430.0955 12270.4085 5052.5065 255.5509 -113188.6125 1116.6269 4.7488 0.0000 35144.1666 -52914.5089 307.9113 -88058.6756 -52725.8094 308.8866 -12650.0519 -498.1455 456995.2409 8.4002 5.7820 SMD 36700 -10.8679 -12.8596 6.10511 0 0 -76.0178 PRESSURE: 36700 -11393.3 -43.7052 598.838 -43.7052 -11944.2 141.841 588.51 175.022 -13378.2 GPRESSURE: 36700 548.422 55.2581 503.13 185.994 302.269 165.073 250.665 314.433 -974.864 PRESSAVG: 36700 676.395 -7.19696 131.352 -7.19696 527.763 -27.807 117.958 13.4588 -1140.05 GPRESSAVG: 36700 677.059 -5.54131 121.485 -4.49655 530.695 -40.7395 117.856 7.42641 -1140.29 ENERGY: 36700 6460.2572 12232.1528 5031.5560 226.8743 -113141.4385 1089.3784 3.6403 0.0000 35231.3248 -52866.2548 308.6750 -88097.5796 -52681.4124 309.0951 -12238.5800 -41.3908 456391.1079 21.3690 22.4886 SMD 36800 -10.4582 -12.6398 5.81598 0 0 -55.9986 PRESSURE: 36800 -11234.6 12.0102 229.967 12.0102 -12183.7 -78.4976 221.288 -51.7345 -13524.9 GPRESSURE: 36800 587.704 147.316 29.3414 -88.1489 293.342 -106.57 124.39 -81.1537 -1062.87 PRESSAVG: 36800 610.603 -3.99241 182.002 -3.99241 571.13 -22.4623 175.293 11.4711 -1121.66 GPRESSAVG: 36800 607.657 -5.33665 187.955 -9.05681 572.177 -24.7881 169.297 7.62524 -1116.16 ENERGY: 36800 6374.3297 12371.8933 5094.7894 234.4692 -113668.5194 1457.8798 1.9759 0.0000 35355.1674 -52778.0147 309.7600 -88133.1821 -52592.4707 309.4593 -12314.3762 -60.6085 456237.7481 20.0250 21.2255 SMD 36900 -9.98929 -12.7192 5.35174 0 0 -23.8129 PRESSURE: 36900 -11194 -127.847 255.674 -127.847 -12072.8 98.6555 249.613 120.111 -13223.7 GPRESSURE: 36900 945.686 145.364 331.879 -119.104 330.387 11.8833 -98.4841 61.7893 -936.814 PRESSAVG: 36900 614.889 -15.9398 130.188 -15.9398 460.677 -97.6265 124.398 -73.3869 -1124.77 GPRESSAVG: 36900 624.084 -17.0464 116.974 -16.676 459.377 -90.771 142.103 -68.3699 -1133.33 ENERGY: 36900 6402.4464 12309.3775 5047.3376 260.3306 -113310.5985 1280.0066 1.8676 0.0000 35309.9929 -52699.2393 309.3642 -88009.2322 -52507.0771 310.3965 -12163.5054 113.0864 456171.7765 -16.4023 -16.6228 SMD 37000 -10.1963 -12.7045 5.06748 0 0 -4.13281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 37000 -10807.3 -235.584 12.1284 -235.584 -11529.4 -182.681 16.4795 -160.021 -12676.5 GPRESSURE: 37000 1163.42 -196.307 11.09 -227.367 939.903 -223.287 19.5955 37.7624 -518.884 PRESSAVG: 37000 604.466 -226.022 108.031 -226.022 510.319 32.2692 104.054 54.1054 -1138.48 GPRESSAVG: 37000 601.419 -233.582 119.121 -216.272 511.85 22.976 83.2332 53.7961 -1135.02 TIMING: 37000 CPU: 859.404, 0.0231628/step Wall: 859.404, 0.0231628/step, 38.3666 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37000 6400.7932 12460.5321 5038.5318 237.5019 -113437.7817 1326.8149 1.8837 0.0000 35235.6591 -52736.0650 308.7129 -87971.7241 -52547.6970 309.8570 -11671.0577 528.1469 455567.0664 -7.8993 -7.2516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES SMD 37100 -10.5558 -12.537 5.74739 0 0 -51.4417 PRESSURE: 37100 -11813.8 -244.862 251.871 -244.862 -11864.3 375.911 247.327 399.289 -13885.8 GPRESSURE: 37100 222.087 -191.829 234.414 -116.647 468.074 209.718 78.3943 403.591 -1731.45 PRESSAVG: 37100 605.899 -228.307 41.6205 -228.307 492.539 3.61139 41.1051 29.8294 -1219.62 GPRESSAVG: 37100 608.571 -218.911 37.0908 -232.156 489.203 5.31179 37.2948 30.2499 -1215.62 ENERGY: 37100 6494.4782 12278.7013 5100.2793 255.2543 -113324.9705 1156.4914 2.5756 0.0000 35276.9616 -52760.2288 309.0748 -88037.1904 -52576.8703 309.7510 -12521.2955 -347.0963 456052.5628 -40.3946 -39.2819 SMD 37200 -10.44 -12.6488 5.90158 0 0 -62.2237 PRESSURE: 37200 -10924.8 -252.269 145.485 -252.269 -11534.1 -21.411 154.576 -11.9841 -13171.5 GPRESSURE: 37200 1137.42 -145.821 373.552 -333.573 847.745 -76.0738 79.5032 -166.478 -1041.84 PRESSAVG: 37200 608.742 -279.014 142.117 -279.014 492.377 -2.27603 144.601 13.7293 -1145.09 GPRESSAVG: 37200 609.646 -276.089 139.046 -285.786 501.009 9.20603 153.228 7.05634 -1145.92 ENERGY: 37200 6432.6308 12481.1843 5047.2533 247.7820 -113510.2864 1303.7480 1.1743 0.0000 35189.2269 -52807.2868 308.3061 -87996.5137 -52627.8947 310.8043 -11876.8099 314.4394 455716.3990 -14.6566 -11.7538 SMD 37300 -10.3251 -12.731 5.56366 0 0 -38.8153 PRESSURE: 37300 -12424.4 -205.461 272.467 -205.461 -12039.7 49.981 271.14 63.2277 -13630.1 GPRESSURE: 37300 -85.4814 -313.965 119.844 -225.075 238.956 -54.47 132.17 -52.7408 -1414.39 PRESSAVG: 37300 561.976 -122.441 94.5613 -122.441 741.245 -25.3117 95.9344 -15.1413 -1258.34 GPRESSAVG: 37300 560.234 -119.12 101.897 -114.769 726.315 -39.7127 86.34 4.19737 -1253.69 ENERGY: 37300 6352.6135 12371.4333 5075.6935 254.2973 -112980.4225 976.1650 1.3676 0.0000 35124.8729 -52823.9794 307.7423 -87948.8523 -52635.3492 309.9028 -12698.0890 -420.3061 456807.5339 14.9603 10.9519 SMD 37400 -10.0955 -12.6957 5.23479 0 0 -16.0354 PRESSURE: 37400 -11867.8 -278.968 165.235 -278.968 -11749.3 87.8545 163.879 120.426 -12958.5 GPRESSURE: 37400 588.641 -205.008 -173.84 -295.504 564.75 79.9664 -42.1297 49.3256 -756.674 PRESSAVG: 37400 539.123 -151.392 126.573 -151.392 648.163 26.6172 125.994 46.1778 -1240.74 GPRESSAVG: 37400 530.064 -146.024 119.836 -161.073 651.074 43.8376 135.032 26.2442 -1235.94 ENERGY: 37400 6381.9955 12190.3728 5065.5766 226.3078 -113308.3500 1232.9119 2.4687 0.0000 35422.8553 -52785.8614 310.3530 -88208.7167 -52597.0414 310.2269 -12191.8562 132.2394 455735.7137 -17.8169 -18.2672 SMD 37500 -9.99551 -12.5483 5.31418 0 0 -21.6203 PRESSURE: 37500 -11824.5 -108.997 108.12 -108.997 -12035.2 150.042 106.489 181.391 -13689.8 GPRESSURE: 37500 891.839 -152.027 69.6184 -163.339 292.445 138.047 99.3267 24.4139 -1340.93 PRESSAVG: 37500 498.582 -146.342 159.645 -146.342 661.718 -87.8969 159.435 -54.9095 -1117.12 GPRESSAVG: 37500 504.869 -149.351 158.889 -140.719 667.452 -94.7389 155.996 -48.8375 -1129.49 ENERGY: 37500 6456.4805 12200.8311 5031.5037 250.2443 -113508.7892 1322.1477 2.2600 0.0000 35495.0289 -52750.2930 310.9854 -88245.3218 -52561.5676 311.2953 -12516.5001 -52.2160 455266.6536 14.3944 14.2756 SMD 37600 -9.9262 -13.0718 5.5345 0 0 -36.9976 PRESSURE: 37600 -12341.6 -71.1265 402.412 -71.1265 -11820.4 49.5887 405.216 84.9215 -14112.8 GPRESSURE: 37600 -17.1651 -127.146 376.064 -163.216 -23.736 -188.191 395.998 74.5454 -1891.01 PRESSAVG: 37600 720.422 -128.255 226.558 -128.255 528.64 101.212 223.774 134.827 -1206.89 GPRESSAVG: 37600 715.173 -132.812 230.668 -126.85 522.724 89.7379 229.518 123.104 -1203.1 ENERGY: 37600 6448.3503 12232.5903 5019.5678 250.2068 -113379.6635 1158.1667 2.9777 0.0000 35510.9081 -52756.8958 311.1245 -88267.8039 -52565.5127 310.7743 -12758.2835 -643.9696 456720.0486 14.0569 11.5975 SMD 37700 -9.8788 -13.0719 5.80935 0 0 -56.1631 PRESSURE: 37700 -11117.3 -510.692 187.792 -510.692 -11081.5 207.337 183.234 243.271 -12869.5 GPRESSURE: 37700 913.338 -256.486 164.249 -213.284 748.531 65.0013 111.765 118.006 -824.265 PRESSAVG: 37700 551.371 -187.298 297.892 -187.298 587.799 117.971 297.814 148.299 -1187.37 GPRESSAVG: 37700 552.154 -172.728 293.127 -187.8 581.385 129.138 297.659 151.886 -1180.43 ENERGY: 37700 6318.1708 12299.2649 5075.6547 270.0375 -113505.3673 1411.0285 2.5968 0.0000 35352.7462 -52775.8679 309.7388 -88128.6141 -52589.6959 310.2965 -11689.4108 279.2014 455442.0545 -16.0657 -15.6300 SMD 37800 -9.84302 -12.6289 5.54217 0 0 -37.6692 PRESSURE: 37800 -11518.8 -214.272 243.234 -214.272 -11691.7 325.735 237.621 358.86 -12480.7 GPRESSURE: 37800 758.242 62.0158 223.295 -73.9902 579.819 89.4546 347.625 188.511 -477.643 PRESSAVG: 37800 652.092 -162.863 173.6 -162.863 608.059 125.29 169.63 157.883 -1265.27 GPRESSAVG: 37800 655.05 -186.955 178.997 -160.215 615.359 119.682 156.56 168.499 -1266.9 ENERGY: 37800 6428.6961 12246.0410 5034.4317 259.9269 -113519.0654 1334.5043 2.3619 0.0000 35446.7410 -52766.3626 310.5623 -88213.1036 -52576.7433 310.1219 -11897.0716 286.8058 455768.2653 -1.7056 1.1703 SMD 37900 -9.92657 -12.3908 5.00701 0 0 -0.556534 PRESSURE: 37900 -11431.6 -302.867 386.131 -302.867 -11620.9 65.5395 387.086 97.4206 -13433.3 GPRESSURE: 37900 608.42 -122.096 373.849 -175.461 245.001 -173.131 389.343 -106.593 -1230.94 PRESSAVG: 37900 580.568 -136.908 262.211 -136.908 633.475 33.851 258.795 66.9422 -1203.11 GPRESSAVG: 37900 577.961 -140.113 254.849 -132.917 632.403 43.9164 268.916 51.1741 -1201.98 ENERGY: 37900 6525.3014 12271.0063 5124.2684 255.4097 -113563.3912 1305.5569 2.4555 0.0000 35265.4625 -52813.9305 308.9740 -88079.3930 -52632.7333 309.8534 -12161.9522 -125.8384 456938.9792 3.6449 2.7959 SMD 38000 -9.36888 -13.0225 5.11391 0 0 -8.05307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 38000 -11700.6 -481.468 542.379 -481.468 -11263.3 330.322 537.933 353.513 -13268.2 GPRESSURE: 38000 588.315 -581.876 465.725 -308.907 641.887 25.7468 216.431 106.406 -1130.29 PRESSAVG: 38000 560.894 -134.82 281.623 -134.82 613.652 -2.34232 279.052 23.8679 -1214.95 GPRESSAVG: 38000 565.53 -127.064 280.953 -152.777 617.244 -5.64246 271.786 38.3656 -1220.36 TIMING: 38000 CPU: 882.723, 0.0233181/step Wall: 882.723, 0.0233181/step, 38.6174 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38000 6477.8808 12391.1796 5044.9498 223.8297 -113505.9319 1388.8776 2.2323 0.0000 35233.3657 -52743.6164 308.6928 -87976.9821 -52560.3506 309.5370 -12077.3825 33.3025 456674.5987 -13.4682 -12.5277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES SMD 38100 -9.9011 -12.7158 5.61924 0 0 -43.2325 PRESSURE: 38100 -11591.9 153.682 745.709 153.682 -11561 -47.9437 739.328 -24.059 -13313.2 GPRESSURE: 38100 809.645 -33.5606 405.284 32.5477 727.023 -107.747 308.439 25.9514 -1047.57 PRESSAVG: 38100 643.351 -65.4518 245.804 -65.4518 497.727 41.9931 239.49 64.4333 -1168.22 GPRESSAVG: 38100 647.791 -62.0549 253.669 -56.7091 502.988 45.5876 251.364 63.7124 -1170.63 ENERGY: 38100 6387.6553 12175.8457 5047.9570 232.0380 -113515.4393 1506.0998 2.0943 0.0000 35380.3863 -52783.3630 309.9809 -88163.7492 -52594.7589 309.5705 -12155.3557 163.0338 455803.3347 -9.0485 -6.6184 SMD 38200 -10.2764 -11.8977 6.07399 0 0 -74.8978 PRESSURE: 38200 -11401.8 -125.512 371.882 -125.512 -11947.3 161.901 372.359 192.282 -12972.7 GPRESSURE: 38200 880.442 -196.758 395.649 -55.5672 600.777 216.553 265.967 240.085 -711.842 PRESSAVG: 38200 695.691 -66.1384 286.291 -66.1384 511.099 8.69282 281.987 38.1426 -1184.99 GPRESSAVG: 38200 691.778 -76.4475 279.434 -58.9098 513.017 -1.31406 271.504 35.9526 -1188.4 ENERGY: 38200 6368.0453 12209.7408 5093.3565 247.7690 -113243.2196 1242.0444 2.3153 0.0000 35394.0993 -52685.8490 310.1011 -88079.9483 -52506.0090 310.2763 -12107.2821 256.4590 456067.7493 7.2681 5.4634 SMD 38300 -10.0202 -11.671 6.28845 0 0 -89.8675 PRESSURE: 38300 -11851.1 -20.4424 596.356 -20.4424 -11979.1 -236.346 586.601 -209.39 -13832.2 GPRESSURE: 38300 529.093 -19.9786 415.71 34.7357 453.32 -176.726 252.028 -103.602 -1344.31 PRESSAVG: 38300 677.319 -82.2167 246.817 -82.2167 560.506 -8.71232 243.915 21.7175 -1136.08 GPRESSAVG: 38300 679.901 -75.9721 251.412 -88.331 550.334 -17.2299 239.486 22.7684 -1130.84 ENERGY: 38300 6436.1410 12274.5936 5084.8427 253.1582 -113441.0646 1303.4237 3.0297 0.0000 35495.3544 -52590.5212 310.9882 -88085.8756 -52415.2354 310.0884 -12554.1541 -120.6313 455445.4280 33.9155 33.1308 SMD 38400 -10.0069 -11.9958 5.96392 0 0 -67.389 PRESSURE: 38400 -12538.6 25.2968 500.006 25.2968 -12246.9 -301.171 493.193 -286.042 -13582.2 GPRESSURE: 38400 17.1611 -80.2062 122.391 -71.5711 256.874 -187.187 162.991 -237.293 -1616.14 PRESSAVG: 38400 627.587 -8.83817 348.438 -8.83817 469.884 -173.07 339.205 -151.449 -1138.26 GPRESSAVG: 38400 632.245 -18.7715 341.137 -10.8931 464.327 -164.662 343.822 -148.414 -1136.7 ENERGY: 38400 6413.6772 12237.5778 5070.5077 251.4485 -112926.7288 1109.2988 2.7989 0.0000 35201.0959 -52640.3240 308.4101 -87841.4199 -52454.2586 309.8945 -12789.2082 -447.3668 456202.6887 -13.5971 -13.3775 SMD 38500 -9.95461 -12.3629 5.75981 0 0 -53.2773 PRESSURE: 38500 -11599.8 -179.237 441.781 -179.237 -11537.7 -39.1605 432.422 -29.4303 -13105.1 GPRESSURE: 38500 798.839 -85.5187 252.808 -2.79679 778.592 -160.544 119.068 -187.816 -879.89 PRESSAVG: 38500 651.354 -60.062 180.838 -60.062 486.792 -42.4942 171.444 -29.0489 -1166.17 GPRESSAVG: 38500 650.642 -36.76 182.729 -64.5915 487.699 -31.8557 179.651 -29.7578 -1171.55 ENERGY: 38500 6426.7213 12267.2935 5072.7673 247.2660 -113386.2613 1229.8675 1.6635 0.0000 35466.9621 -52673.7202 310.7395 -88140.6823 -52483.0659 309.9322 -12080.8563 232.5136 455473.8441 -9.3399 -11.0680 SMD 38600 -10.4007 -12.6064 5.51176 0 0 -36.1125 PRESSURE: 38600 -11699.4 56.033 328.599 56.033 -11048 -39.7522 327.384 -46.1638 -12879.1 GPRESSURE: 38600 707.009 1.62192 183.171 112.64 888.976 76.7117 104.415 -81.3166 -615.169 PRESSAVG: 38600 476.905 -49.9993 168.275 -49.9993 608.817 -59.4197 164.488 -57.6411 -1145.35 GPRESSAVG: 38600 470.834 -72.1377 173.109 -35.902 607.331 -68.9723 150.788 -63.0767 -1146.56 ENERGY: 38600 6510.0735 12311.2155 5029.8928 254.6984 -113360.3367 1421.4093 1.0001 0.0000 35188.3261 -52643.7211 308.2982 -87832.0472 -52464.2758 309.7540 -11875.5034 326.9389 456682.9581 -19.8759 -22.7993 SMD 38700 -10.6612 -13.1882 5.27872 0 0 -19.9905 PRESSURE: 38700 -12195.4 18.9962 -161.309 18.9962 -11374.8 69.7531 -170.448 69.2096 -13298.5 GPRESSURE: 38700 234.475 -13.6433 -48.7453 -116.381 367.945 189.811 -135.493 146.991 -1171.55 PRESSAVG: 38700 512.909 -49.2391 108.285 -49.2391 577.337 46.1377 104.129 44.4217 -1078.21 GPRESSAVG: 38700 504.703 -45.9498 114.927 -57.3157 571.193 49.7318 121.352 48.025 -1072.67 ENERGY: 38700 6487.9709 12277.9221 5055.6795 253.6129 -113553.3361 1321.4567 0.4769 0.0000 35413.7318 -52742.4854 310.2731 -88156.2172 -52554.9003 309.9157 -12289.5624 -189.7089 457343.8895 4.0125 1.0764 SMD 38800 -10.4705 -13.2479 5.22136 0 0 -16.0745 PRESSURE: 38800 -11717.4 178.852 612.979 178.852 -11221.8 -296.745 599.821 -294.643 -13483.3 GPRESSURE: 38800 647.548 17.5608 437.854 86.5054 453.088 -127.185 159.446 -284.587 -1430.14 PRESSAVG: 38800 636.39 -44.599 219.819 -44.599 556.817 -103.792 209.184 -102.5 -1166.31 GPRESSAVG: 38800 642.307 -43.388 214.947 -44.189 559.819 -106.39 199.678 -101.28 -1166.83 ENERGY: 38800 6362.0297 12334.2068 5086.4797 271.7050 -113551.3458 1345.5890 1.0544 0.0000 35405.8215 -52744.4596 310.2038 -88150.2811 -52556.2769 309.9966 -12140.8181 -109.8332 456878.6772 8.9656 11.7639 SMD 38900 -10.4176 -12.8784 5.39422 0 0 -28.1545 PRESSURE: 38900 -11731.1 154 492.615 154 -11647 -233.789 483.153 -234.519 -13614.8 GPRESSURE: 38900 496.088 204.36 332.369 274.325 538.673 -118.983 419.522 -202.754 -1429.88 PRESSAVG: 38900 591.988 -66.8674 351.396 -66.8674 559.494 -159.703 341.803 -159.095 -1148.63 GPRESSAVG: 38900 590.315 -54.602 348.553 -70.6882 566.867 -153.082 342.016 -161.94 -1149.71 ENERGY: 38900 6504.2713 12354.4032 5019.5461 242.0822 -113744.5692 1499.9083 0.6596 0.0000 35382.5194 -52741.1791 309.9996 -88123.6985 -52554.4814 310.9069 -12330.9716 -131.7060 456871.6849 0.9506 2.4919 SMD 39000 -10.5969 -12.5598 5.19732 0 0 -14.5433 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 39000 -11736.2 84.1889 253.413 84.1889 -11690.5 -411.327 242.411 -406.24 -12699.2 GPRESSURE: 39000 883.762 0.476299 274.852 -10.2978 524.615 -242.732 209.216 -312.29 -816.765 PRESSAVG: 39000 647.39 -48.9736 267.559 -48.9736 508.623 -162.808 259.495 -158.279 -1055.95 GPRESSAVG: 39000 655.907 -57.1439 272.694 -44.4156 507.806 -173.504 260.803 -160.196 -1057.99 TIMING: 39000 CPU: 906.036, 0.0233132/step Wall: 906.036, 0.0233132/step, 38.6027 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39000 6382.5137 12293.3208 5047.0832 249.4074 -113419.7917 1369.4914 0.9117 0.0000 35288.8012 -52788.2624 309.1785 -88077.0635 -52605.9248 310.6902 -12041.9678 197.2039 456935.1410 33.3558 35.2423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES SMD 39100 -10.6102 -12.7318 5.43793 0 0 -31.3299 PRESSURE: 39100 -11488.5 49.2172 -73.2512 49.2172 -11639.8 -547.206 -79.7474 -551.022 -12630.9 GPRESSURE: 39100 716.283 -116.578 135.891 -68.0013 528.373 -251.293 -61.1453 -317.732 -765.646 PRESSAVG: 39100 526.096 -91.9809 222.236 -91.9809 501.193 -195.501 215.225 -195.132 -1075.02 GPRESSAVG: 39100 528.862 -81.4974 222.146 -95.4877 498.429 -188.211 214.788 -193.159 -1078.63 ENERGY: 39100 6388.3239 12347.8631 5074.1239 262.2004 -113282.3857 1260.5790 0.9206 0.0000 35230.4366 -52717.9383 308.6672 -87948.3748 -52535.5287 309.9755 -11919.7426 159.6698 457648.0926 -15.9108 -17.1118 SMD 39200 -10.0403 -13.1145 5.29139 0 0 -21.2182 PRESSURE: 39200 -11678.8 -383.628 306.296 -383.628 -11891.3 -485.85 301.132 -490.426 -13317.6 GPRESSURE: 39200 672.729 -350.426 395.673 -351.51 155.61 -412.518 381.938 -341.148 -1519.65 PRESSAVG: 39200 571.757 -118.655 103.266 -118.655 510.919 -175.313 96.7792 -180.106 -1088.54 GPRESSAVG: 39200 565.394 -127.762 102.745 -113.677 513.289 -182.055 94.3334 -180.493 -1077.21 ENERGY: 39200 6432.8998 12340.7570 5042.3023 245.3218 -113266.9908 1240.8699 0.9131 0.0000 35144.2474 -52819.6796 307.9120 -87963.9270 -52635.3990 309.3525 -12295.8938 -230.4357 457386.6878 -1.9559 0.4896 SMD 39300 -10.2803 -13.5588 5.61087 0 0 -43.4848 PRESSURE: 39300 -12408.2 -74.5368 427.511 -74.5368 -12116.3 -53.7788 426.255 -51.0488 -13414.5 GPRESSURE: 39300 -120.653 -137.059 340.235 -78.9442 158.488 -71.4479 347.712 59.0759 -1515.49 PRESSAVG: 39300 480.224 -93.229 165.341 -93.229 553.31 -88.939 162.518 -89.5906 -969.897 GPRESSAVG: 39300 485.099 -92.9509 161.673 -98.6653 558.551 -86.0307 167.969 -94.0715 -979.539 ENERGY: 39300 6473.5981 12181.1411 5070.9024 261.2219 -112843.9884 638.8916 0.9030 0.0000 35304.1866 -52913.1438 309.3133 -88217.3304 -52726.8265 309.4779 -12646.3200 -492.5509 457494.4130 21.2125 21.3704 SMD 39400 -10.5787 -13.8953 5.71629 0 0 -50.8785 PRESSURE: 39400 -11763.8 78.772 67.1213 78.772 -11107.4 -140.929 57.3178 -124.438 -12835.1 GPRESSURE: 39400 712.875 -52.575 164.309 74.1745 841.993 -125.892 83.8083 -60.3484 -752.753 PRESSAVG: 39400 410.053 -120.545 155.592 -120.545 573.666 -62.6769 149.921 -51.6562 -986.716 GPRESSAVG: 39400 404.905 -119.447 163.461 -114.978 567.786 -57.9443 150.709 -47.0851 -983.601 ENERGY: 39400 6404.9415 12318.7234 5050.9835 258.6453 -113407.2379 1356.9287 1.8858 0.0000 35079.9841 -52935.1456 307.3490 -88015.1297 -52749.5098 308.7201 -11902.0810 267.3718 456475.1294 -0.9992 -3.6366 SMD 39500 -10.8003 -13.624 5.47282 0 0 -34.0324 PRESSURE: 39500 -12290.5 -542.876 470.477 -542.876 -11144 36.0195 464.589 44.3442 -13374.9 GPRESSURE: 39500 233.042 -382.838 455.111 -395.739 760.706 220.919 591.757 227.932 -1146.82 PRESSAVG: 39500 292.446 -72.0229 143.466 -72.0229 717.001 -98.2291 133.255 -86.8652 -1096.21 GPRESSAVG: 39500 286.903 -79.1534 134.098 -73.0483 707.162 -93.5336 137.29 -86.691 -1091 ENERGY: 39500 6430.1558 12316.7690 5003.4946 263.0057 -113427.5390 1213.5417 1.1657 0.0000 35218.0221 -52981.3845 308.5584 -88199.4066 -52794.7883 308.9122 -12269.8123 -51.0232 456216.0839 -28.9223 -32.3117 SMD 39600 -11.023 -13.7922 5.31064 0 0 -22.8336 PRESSURE: 39600 -12043.3 -34.9546 -176.466 -34.9546 -11637.5 40.8258 -174.897 43.5549 -13279.1 GPRESSURE: 39600 343.676 80.6456 -90.6207 228.888 284.557 116.301 -25.1193 122.197 -1196.28 PRESSAVG: 39600 332.397 -155.755 161.789 -155.755 627.191 -71.5756 160.722 -64.826 -997.909 GPRESSAVG: 39600 334.067 -150.214 163.934 -148.769 632.047 -85.2229 153.706 -62.1795 -1001.82 ENERGY: 39600 6415.5053 12178.0929 5088.4073 252.6770 -113355.5589 1277.8949 0.1966 0.0000 35064.9054 -53077.8794 307.2169 -88142.7848 -52895.1779 308.6882 -12319.9623 -189.3475 456990.7404 -12.7736 -11.9013 SMD 39700 -10.7451 -13.776 5.1786 0 0 -13.7293 PRESSURE: 39700 -12183.8 -62.9734 454.324 -62.9734 -11238.9 -35.7946 449.654 -27.4403 -13156.6 GPRESSURE: 39700 336.84 -226.341 392.566 -116.295 690.283 -50.421 372.078 -34.7517 -1034.93 PRESSAVG: 39700 336.09 -76.7413 199.62 -76.7413 685.571 -125.281 197.227 -119.798 -930.881 GPRESSAVG: 39700 346.54 -82.6019 195.941 -82.5322 686.175 -104.877 203.888 -128.089 -934.264 ENERGY: 39700 6372.9055 12205.5101 5021.9530 243.5397 -113554.8260 1372.1257 0.3863 0.0000 35263.5054 -53074.9004 308.9569 -88338.4058 -52896.0935 308.7835 -12193.0794 -2.6034 456576.9531 30.2598 32.8169 SMD 39800 -10.8736 -13.8975 5.08046 0 0 -6.97997 PRESSURE: 39800 -12174 105.591 23.8416 105.591 -11095.8 -256.182 21.2391 -246.161 -12998.9 GPRESSURE: 39800 245.364 -10.4258 142.005 -56.8056 775.737 -68.1881 156.394 -21.3933 -920.564 PRESSAVG: 39800 339.184 -100.47 188.927 -100.47 720.386 -92.1502 184.7 -80.9424 -1119.96 GPRESSAVG: 39800 333.038 -102.498 189.656 -105.752 720.284 -100.742 178.769 -81.1221 -1111.5 ENERGY: 39800 6356.0091 12165.6501 5042.1009 235.5758 -113473.6936 1392.9191 0.3857 0.0000 35159.9104 -53121.1426 308.0493 -88281.0530 -52939.8028 308.9881 -12089.5868 33.5122 455903.0706 -20.1291 -19.3921 SMD 39900 -11.0128 -13.8442 5.00977 0 0 -2.13798 PRESSURE: 39900 -11838 -29.4129 71.6291 -29.4129 -11450.3 -293.658 70.741 -275.906 -13179.4 GPRESSURE: 39900 558.57 -33.7109 149.385 -199.975 510.134 -54.6791 25.1819 65.6095 -1064.15 PRESSAVG: 39900 410.611 -0.744611 172.024 -0.744611 615.87 -182.428 170.388 -168.8 -1061.48 GPRESSAVG: 39900 410.75 -3.00689 176.857 2.7696 627.198 -187.887 167.609 -159.188 -1062.13 ENERGY: 39900 6385.6036 12192.3636 5054.1211 245.8393 -113584.9570 1373.4642 1.0958 0.0000 35176.4487 -53156.0208 308.1942 -88332.4694 -52966.3773 308.5878 -12155.8928 1.5186 455967.7189 -11.6657 -8.0593 SMDTITLE: TS CURRENT_POSITION FORCE SMD 40000 -10.857 -14.2212 5.2312 0 0 -17.5922 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 40000 -12096.8 -235.023 545.288 -235.023 -11137.2 78.2614 544.724 100.734 -13129.7 GPRESSURE: 40000 494.449 -300.723 164.144 -338.577 921.908 55.6892 274.341 55.6921 -899.44 PRESSAVG: 40000 313.342 -70.9296 126.956 -70.9296 675.517 -82.8287 125.482 -63.7059 -1050.06 GPRESSAVG: 40000 313.804 -65.6847 128.807 -75.6008 665.853 -81.3365 127.808 -69.9484 -1051.87 TIMING: 40000 CPU: 929.493, 0.0234574/step Wall: 929.493, 0.0234574/step, 38.835 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 6372.1074 12278.0796 5039.1694 253.1546 -113635.5181 1339.2396 2.1498 0.0000 35173.9052 -53177.7125 308.1719 -88351.6177 -52990.6550 309.6416 -12121.2196 172.3059 455249.0738 -20.4002 -24.0715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES SMD 40100 -10.9067 -13.6749 5.55261 0 0 -39.9926 PRESSURE: 40100 -11713.7 -6.73764 674.173 -6.73764 -12049.8 251.576 677.739 284.472 -13125.4 GPRESSURE: 40100 487.256 -34.6972 173.971 58.7539 444.41 16.9301 372.875 47.5808 -1229.64 PRESSAVG: 40100 438.067 -83.5544 182.979 -83.5544 723.007 58.9 184.574 90.1494 -1156.64 GPRESSAVG: 40100 432.492 -82.3009 190.173 -74.5967 723.245 55.6252 182.356 94.2397 -1160.65 ENERGY: 40100 6305.9112 12207.9090 5097.5878 259.6900 -113485.1725 1198.5659 2.8946 0.0000 35255.6691 -53156.9448 308.8882 -88412.6139 -52964.8901 309.0177 -12296.3066 -99.3238 455889.6945 1.4774 -1.6393 SMD 40200 -10.9473 -13.5026 5.51054 0 0 -37.1392 PRESSURE: 40200 -11653 49.4033 502.382 49.4033 -11633 174.754 505.236 205.626 -13138.3 GPRESSURE: 40200 306.037 -49.0559 236.116 -107.495 492.954 174.033 398.713 78.9238 -1081.1 PRESSAVG: 40200 485.295 -54.2385 151.072 -54.2385 642.657 -65.665 154.378 -36.729 -1110.36 GPRESSAVG: 40200 496.499 -55.069 140.1 -60.3546 640.256 -72.9667 161.802 -22.8824 -1112.57 ENERGY: 40200 6333.6657 12203.6508 5086.5491 254.4269 -113244.5672 1117.5381 2.3358 0.0000 35057.7049 -53188.6960 307.1538 -88246.4009 -53002.7912 308.0723 -12141.4485 -94.0356 455674.2045 5.8628 8.0628 LDB: ============= START OF LOAD BALANCING ============== 978.496 LDB: ============== END OF LOAD BALANCING =============== 978.496 SMD 40300 -10.9781 -13.2382 5.69558 0 0 -50.065 PRESSURE: 40300 -11379.5 -16.9412 242.912 -16.9412 -11352.6 -180.564 238.008 -152.727 -12984.5 GPRESSURE: 40300 779.744 -62.5378 115.032 -185.992 1085.7 -132.952 -81.9017 20.1656 -718.802 PRESSAVG: 40300 491.224 -86.2673 67.74 -86.2673 691.917 -28.4095 66.3654 -0.753328 -1119.32 GPRESSAVG: 40300 490.484 -96.1098 74.6805 -80.1803 688.265 -29.5821 56.9015 -8.38277 -1102.57 ENERGY: 40300 6348.8083 12220.1522 5053.9453 248.4672 -113748.4803 1367.7713 2.0616 0.0000 35183.2293 -53324.0450 308.2536 -88507.2743 -53135.9102 308.6793 -11905.5472 382.2145 454732.2314 21.2732 25.3914 LDB: ============= START OF LOAD BALANCING ============== 980.827 LDB: TIME 980.828 LOAD: AVG 1.53551 MAX 1.58627 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25609 LDB: TIME 980.829 LOAD: AVG 1.53551 MAX 1.58627 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25609 LDB: ============== END OF LOAD BALANCING =============== 980.83 SMD 40400 -10.6601 -12.9055 5.70281 0 0 -50.6371 PRESSURE: 40400 -11489.7 353.213 155.144 353.213 -11753.8 -237.623 150.583 -213.872 -12712.6 GPRESSURE: 40400 698.283 34.7287 177.186 -18.1075 675.945 -290.156 64.2942 -148.517 -632.48 PRESSAVG: 40400 507.403 -22.2184 137.346 -22.2184 617.967 -34.5616 135.937 -9.16824 -1060.16 GPRESSAVG: 40400 508.938 -23.1686 137.895 -22.439 616.447 -26.2017 137.915 -20.1819 -1074.63 ENERGY: 40400 6380.1661 12208.2799 5008.6089 266.0476 -113930.4334 1553.6548 1.1482 0.0000 35212.9266 -53299.6013 308.5138 -88512.5279 -53111.7462 308.6446 -11985.3492 247.2495 455159.4142 21.7351 16.9196 SMD 40500 -10.7866 -12.5204 5.51975 0 0 -37.9878 PRESSURE: 40500 -10777.9 -126.347 -35.284 -126.347 -11333.2 -221.845 -37.2024 -187.816 -12942 GPRESSURE: 40500 1286.88 -109.694 158.44 -256.038 779.629 -181.439 73.5881 -212.79 -801.681 PRESSAVG: 40500 450.962 39.9722 24.6028 39.9722 623.093 -71.5262 19.7225 -43.1892 -1059.59 GPRESSAVG: 40500 449.749 50.2481 25.251 39.8136 633.305 -72.4612 15.4958 -40.4597 -1052.92 ENERGY: 40500 6402.8735 12238.1925 5022.5255 233.8654 -113803.8051 1550.8137 2.2666 0.0000 35095.4798 -53257.7881 307.4848 -88353.2679 -53072.6556 308.7314 -11684.3836 421.6080 454378.5661 4.8227 10.0433 SMD 40600 -10.3108 -12.8686 5.10547 0 0 -9.27361 PRESSURE: 40600 -11927.4 174.387 -266.515 174.387 -11472.4 -112.178 -261.464 -72.3667 -13597.7 GPRESSURE: 40600 360.937 146.241 -73.5392 197.028 570.387 -52.6198 81.2124 -70.6943 -1336.63 PRESSAVG: 40600 616.301 -33.4276 101.324 -33.4276 527.905 -21.6109 105.194 14.6592 -1161.31 GPRESSAVG: 40600 618.88 -30.2585 88.0486 -34.9605 525.927 -19.4485 124.09 1.5844 -1157.78 ENERGY: 40600 6421.9210 12235.7928 4995.0468 253.6789 -113661.7047 1162.8057 3.4836 0.0000 35284.9082 -53304.0677 309.1444 -88588.9759 -53111.7878 308.8934 -12332.4910 -135.1025 454656.4724 -5.6996 -4.3234 SMD 40700 -10.1366 -13.2294 5.72612 0 0 -52.4649 PRESSURE: 40700 -12146.2 276.419 -127.065 276.419 -11780.3 -40.8043 -115.298 -8.06655 -13397.4 GPRESSURE: 40700 283.414 221.538 52.1477 275.271 657.853 -20.9722 138.346 93.7749 -1298.87 PRESSAVG: 40700 566.866 94.3678 73.7038 94.3678 618.194 -170.617 81.3987 -136.421 -1109.01 GPRESSAVG: 40700 567.523 84.7869 89.135 99.4432 618.568 -168.003 66.8582 -115.501 -1119.28 ENERGY: 40700 6400.9414 12187.6279 5016.1060 248.4974 -113346.8630 1131.4516 2.8703 0.0000 35132.7392 -53226.6291 307.8112 -88359.3684 -53041.5160 308.3449 -12441.3013 -119.2005 454891.4561 25.3486 22.2705 SMD 40800 -10.174 -12.855 5.93852 0 0 -67.2918 PRESSURE: 40800 -12057 -87.8952 67.5614 -87.8952 -12315.3 -206.995 76.3094 -182.006 -13570 GPRESSURE: 40800 630.842 -13.1216 37.9343 -206.546 455.662 -200.625 215.49 -281.282 -1408.41 PRESSAVG: 40800 574.532 38.7919 146.326 38.7919 560.73 -61.449 154.95 -28.4311 -1140.44 GPRESSAVG: 40800 567.944 38.8467 131.933 20.9313 563.566 -64.1168 155.933 -26.9624 -1138.99 ENERGY: 40800 6445.3931 12234.1240 4989.7215 245.9879 -113563.5403 1148.9459 1.8111 0.0000 35195.8387 -53301.7180 308.3640 -88497.5567 -53114.8480 308.3477 -12647.4331 -107.3024 454587.3703 -1.7267 -2.4933 SMD 40900 -9.86661 -12.2077 5.60499 0 0 -44.1877 PRESSURE: 40900 -11586 33.9945 -331.295 33.9945 -11451.4 -120.002 -320.042 -98.6462 -12902.3 GPRESSURE: 40900 864.548 -88.2024 -243.78 160.647 661.69 25.0489 -178.454 16.5827 -622.469 PRESSAVG: 40900 453.37 -19.1827 37.6437 -19.1827 631.87 -77.3386 50.2738 -52.9712 -1057.02 GPRESSAVG: 40900 442.546 -24.0543 43.947 -10.5293 629.387 -83.2687 52.3322 -67.8533 -1055.61 ENERGY: 40900 6290.9773 12269.3828 4989.1630 245.5875 -113921.8224 1473.5343 1.4519 0.0000 35318.1958 -53333.5298 309.4361 -88651.7256 -53148.1318 308.9682 -11979.9001 301.2564 453930.8486 9.4077 5.4416 SMD 41000 -10.0013 -12.2146 5.35386 0 0 -26.8093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 41000 -12038 -88.9397 14.3829 -88.9397 -11312.3 -406.47 25.7007 -390.7 -13418.9 GPRESSURE: 41000 232.298 10.7062 -147.269 29.894 751.791 -252.321 65.7732 -183.728 -1186.35 PRESSAVG: 41000 477.49 -93.2618 158.664 -93.2618 550.057 -39.6896 169.46 -22.8959 -1096.08 GPRESSAVG: 41000 482.932 -80.8428 153.862 -90.8167 552.881 -35.0514 173.408 -16.4254 -1096 TIMING: 41000 CPU: 952.685, 0.0231921/step Wall: 952.685, 0.0231921/step, 38.3894 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41000 6321.7442 12222.2936 5014.0425 253.1219 -113735.0186 1314.5741 1.5089 0.0000 35282.4164 -53325.3169 309.1226 -88607.7333 -53140.3968 308.2133 -12256.3864 -67.4211 454169.5300 -22.8438 -20.0623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES SMD 41100 -10.2841 -12.9164 5.7102 0 0 -51.6367 PRESSURE: 41100 -11649.5 43.8382 305.627 43.8382 -11749.8 -224.324 319.897 -212.707 -13255.7 GPRESSURE: 41100 404.628 -31.1985 193.296 -67.2915 344.329 -186.349 109.523 -107.901 -1122.9 PRESSAVG: 41100 535.691 -91.8842 116.754 -91.8842 513.881 -43.9307 128.485 -33.4222 -1002.19 GPRESSAVG: 41100 533.096 -96.8321 128.884 -92.9728 513.177 -48.8145 123.459 -22.7959 -1001.84 ENERGY: 41100 6406.8919 12187.3955 5018.7387 236.6423 -113644.7966 1392.3403 1.3315 0.0000 35145.3348 -53256.1215 307.9216 -88401.4563 -53071.4739 308.9541 -12218.3037 -124.6468 454957.8854 15.7927 14.8098 SMD 41200 -9.97227 -12.83 5.66905 0 0 -48.8473 PRESSURE: 41200 -11607.8 -5.56751 311.87 -5.56751 -11641.3 -115.861 318.364 -103.265 -12269.3 GPRESSURE: 41200 422.158 -45.8197 234.646 -57.2792 531.06 -285.147 188.217 -161.485 -585.438 PRESSAVG: 41200 494.109 -37.8489 141.304 -37.8489 604.176 -77.7069 152.227 -62.0731 -992.488 GPRESSAVG: 41200 499.733 -32.64 138.099 -41.8696 604.445 -75.3241 156.457 -76.6366 -994.709 ENERGY: 41200 6309.5324 12187.9989 5025.3241 258.9787 -113490.3449 1262.4401 1.3232 0.0000 35211.7314 -53233.0160 308.5033 -88444.7475 -53044.5193 308.3301 -11839.4987 122.5934 456258.7884 35.2656 36.4897 SMD 41300 -9.96923 -12.1796 5.79656 0 0 -57.7758 PRESSURE: 41300 -12201.3 16.0535 259.197 16.0535 -11618.8 -113.535 262.416 -101.338 -13113.5 GPRESSURE: 41300 464.916 -182.877 378.409 80.851 932.992 -134.939 316.792 -82.6321 -1140.12 PRESSAVG: 41300 496.511 17.3951 215.187 17.3951 473.818 36.2532 221.867 50.127 -994.279 GPRESSAVG: 41300 507.432 17.5769 214.487 20.916 478.736 39.8779 210.837 49.3043 -994.793 ENERGY: 41300 6362.4700 12219.2569 5002.5927 254.1493 -113831.0414 1566.4990 1.0629 0.0000 35192.4191 -53232.5915 308.3341 -88425.0106 -53041.1530 308.8542 -12311.2071 85.9295 455623.2596 -7.9836 -2.8749 SMD 41400 -10.195 -11.7188 6.10757 0 0 -79.4538 PRESSURE: 41400 -12645.3 386.354 108.009 386.354 -11729.7 -95.1788 108.686 -79.3362 -13324.9 GPRESSURE: 41400 243.556 129.309 174.664 137.304 658.319 -71.5503 71.1412 -63.312 -1201.03 PRESSAVG: 41400 530.192 -31.6138 195.198 -31.6138 479.276 -149.56 198.207 -139.167 -1018.88 GPRESSAVG: 41400 525.95 -38.4678 195.602 -22.1493 480.496 -141.197 201.974 -129.828 -1018.13 ENERGY: 41400 6447.0416 12332.1084 5028.4585 239.2199 -113733.1604 1393.9980 1.0833 0.0000 35029.3159 -53261.9349 306.9051 -88291.2508 -53078.4198 308.7530 -12566.6588 -99.7169 455256.6922 -3.1377 -3.8963 SMD 41500 -10.0538 -12.1318 5.92543 0 0 -66.8684 PRESSURE: 41500 -11827.7 234.818 352.189 234.818 -11753.2 53.4055 357.839 70.3074 -13404.4 GPRESSURE: 41500 585.723 -15.4616 228.458 -110.413 581.591 76.015 280.625 -18.6841 -1382.56 PRESSAVG: 41500 499.259 -14.4148 101.179 -14.4148 683.86 -84.528 102.008 -68.693 -1095.28 GPRESSAVG: 41500 489.438 -8.00122 94.8558 -30.8952 670.61 -90.3047 105.758 -71.9459 -1098.09 ENERGY: 41500 6376.8682 12270.4631 5023.0453 233.7416 -113448.2141 1181.7633 1.9981 0.0000 35129.6862 -53230.6483 307.7845 -88360.3345 -53046.1202 309.2666 -12328.4214 -71.7489 455338.6005 29.2792 20.6540 SMD 41600 -9.88055 -12.8121 5.65882 0 0 -48.4142 PRESSURE: 41600 -11687.9 367.038 -113.626 367.038 -11697.1 -5.39331 -110.409 12.9828 -13296.4 GPRESSURE: 41600 428.803 67.2751 -63.0261 128.224 677.952 115.474 -93.2854 208.473 -1177.75 PRESSAVG: 41600 485.7 10.1972 80.4827 10.1972 560.009 -92.9899 84.3064 -74.7833 -1119.42 GPRESSAVG: 41600 488.232 10.9038 87.6013 14.0337 564.165 -89.9665 79.5263 -75.1246 -1119.52 ENERGY: 41600 6335.8016 12315.2349 5015.7610 278.8504 -113869.4301 1390.4930 2.1554 0.0000 35360.2367 -53170.8970 309.8044 -88531.1338 -52983.3562 308.7935 -12227.1282 -23.6652 454798.8389 -24.5705 -22.3758 SMD 41700 -10.1925 -12.9098 5.71391 0 0 -52.3116 PRESSURE: 41700 -11106.4 136.466 -70.4064 136.466 -11654.9 -112.62 -73.2323 -98.3009 -13705.3 GPRESSURE: 41700 967.402 161.25 50.4645 -13.2647 427.041 43.7183 191.598 40.5474 -1505.4 PRESSAVG: 41700 642.513 18.5873 52.4399 18.5873 597.66 39.7492 49.543 55.9022 -1153.41 GPRESSAVG: 41700 642.788 19.9522 48.3822 18.2462 594.735 37.9449 59.9374 41.5241 -1144.04 ENERGY: 41700 6355.1862 12104.3190 5079.4167 242.8920 -113603.5183 1284.0994 1.7916 0.0000 35343.4724 -53192.3410 309.6575 -88535.8134 -53010.2981 309.3479 -12155.5343 -36.9853 455221.8603 28.9221 31.1605 SMD 41800 -10.4056 -12.9417 5.55786 0 0 -41.5384 PRESSURE: 41800 -11415 -301.687 307.36 -301.687 -11677.6 -338.717 302.617 -326.358 -13019.7 GPRESSURE: 41800 842.547 -205.412 325.474 -305.514 296.389 -142.801 332.828 -142.051 -1138.25 PRESSAVG: 41800 680.509 -52.4311 34.3329 -52.4311 539.843 -43.0542 30.3467 -29.0309 -1228.72 GPRESSAVG: 41800 681.165 -56.112 36.1987 -48.4241 540.731 -45.892 21.644 -13.4477 -1232.47 ENERGY: 41800 6311.7588 12191.7915 5060.6757 248.6320 -113566.9851 1193.1409 3.7388 0.0000 35348.5639 -53208.6835 309.7021 -88557.2474 -53018.0143 309.4464 -12037.4597 0.2285 455714.1837 -2.7896 -3.5235 SMD 41900 -10.5433 -13.1551 5.88198 0 0 -64.1276 PRESSURE: 41900 -11828.4 18.2036 -107.875 18.2036 -11274.5 -270.644 -100.127 -266.544 -13875.8 GPRESSURE: 41900 401.553 -181.845 -182.299 -45.878 601.49 -259.31 -40.4891 -150.832 -1602.2 PRESSAVG: 41900 690.086 -122.556 161.357 -122.556 613.827 -75.9899 162.351 -65.9648 -1256.85 GPRESSAVG: 41900 685.355 -131.464 161.569 -121.186 613.429 -71.7755 156.441 -68.1634 -1251.43 ENERGY: 41900 6402.6592 12163.7237 5011.3402 273.8780 -113497.0254 1270.9481 4.2032 0.0000 35223.3564 -53146.9166 308.6051 -88370.2730 -52958.1929 308.7289 -12326.2146 -199.7177 455610.3925 15.6885 15.7851 SMD 42000 -10.7937 -12.8609 5.40272 0 0 -30.8986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 42000 -11757 -144.721 122.881 -144.721 -10845.9 74.8429 129.036 84.0623 -13176.2 GPRESSURE: 42000 597.186 -54.9571 170.699 -60.741 943.95 68.7809 41.6477 50.3636 -839.045 PRESSAVG: 42000 642.088 19.4017 11.2952 19.4017 563.928 61.9194 18.2019 64.7848 -1205.55 GPRESSAVG: 42000 644.527 20.0356 10.524 12.5765 563.552 53.8726 18.9571 61.6778 -1201.35 TIMING: 42000 CPU: 975.949, 0.0232635/step Wall: 975.949, 0.0232635/step, 38.501 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000 6290.9925 12212.3139 4983.2051 243.2680 -113533.2446 1343.8217 3.0678 0.0000 35280.5372 -53176.0384 309.1061 -88456.5756 -52986.7682 308.9451 -11926.3596 234.0303 455132.8786 0.1560 2.2439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES SMD 42100 -10.6212 -13.0416 5.39163 0 0 -30.1978 PRESSURE: 42100 -11419.3 -431.316 -71.96 -431.316 -11376.1 -139.633 -71.2814 -125.623 -13588.9 GPRESSURE: 42100 657.577 -320.053 -61.969 -288.136 845.934 -123.043 -28.3908 -201.345 -1376.66 PRESSAVG: 42100 634.473 -97.702 214.528 -97.702 695.873 12.0927 219.783 21.7914 -1284.87 GPRESSAVG: 42100 629.264 -77.7468 211.168 -97.1304 697.221 16.1358 215.607 32.5192 -1287.82 ENERGY: 42100 6417.5416 12252.6850 5039.9593 262.2061 -113928.9282 1648.9277 2.0123 0.0000 35041.5662 -53264.0300 307.0124 -88305.5962 -53086.9495 308.6587 -12128.0856 42.2847 454512.1946 15.1590 12.8874 SMD 42200 -10.5867 -13.1197 5.66062 0 0 -48.9563 PRESSURE: 42200 -11620.9 -251.393 375.974 -251.393 -11971.7 249.476 379.731 259.798 -13151.8 GPRESSURE: 42200 776.211 -195.571 233.806 -268.923 394.989 144.086 121.78 363.552 -1058.44 PRESSAVG: 42200 640.166 -99.6707 117.763 -99.6707 561.394 10.5189 119.058 23.7635 -1198.15 GPRESSAVG: 42200 641.539 -114.339 121.213 -97.2226 575.323 11.0055 126.279 25.2106 -1205.74 ENERGY: 42200 6349.8154 12312.6725 5032.2294 259.2649 -113478.9817 1237.4331 1.1407 0.0000 35158.3239 -53128.1017 308.0354 -88286.4257 -52936.8283 308.6972 -12248.1438 37.5883 455378.1345 1.1370 3.7070 SMD 42300 -10.6792 -12.8727 5.47516 0 0 -36.1401 PRESSURE: 42300 -11742.9 -96.4004 460.03 -96.4004 -11693.1 33.0493 460.039 42.137 -14035.4 GPRESSURE: 42300 673.65 22.154 289.06 -125.362 511.799 -90.9114 355.219 -103.266 -1455.72 PRESSAVG: 42300 714.178 -134.508 188.67 -134.508 586.43 -15.1596 190.339 -6.18787 -1211.74 GPRESSAVG: 42300 719.815 -133.054 190.038 -136.187 581.962 -21.5898 187.939 -13.7516 -1212.2 ENERGY: 42300 6366.8620 12234.7343 5046.6260 237.5449 -113764.4121 1470.0659 0.3278 0.0000 35332.3636 -53075.8875 309.5602 -88408.2511 -52889.9406 309.4475 -12490.4587 -90.0913 455236.0848 29.6219 29.8585 SMD 42400 -10.6369 -12.8882 5.17246 0 0 -15.1781 PRESSURE: 42400 -11188.5 -373.557 347.995 -373.557 -11512.3 -279.518 353.228 -272.23 -13393.1 GPRESSURE: 42400 984.212 -261.812 282.545 -346.958 854.304 -208.798 250.293 101.248 -1023.86 PRESSAVG: 42400 731.389 -85.2552 201.271 -85.2552 482.388 -34.4346 205.574 -25.9321 -1206.62 GPRESSAVG: 42400 733.238 -82.2554 201.146 -81.7916 476.115 -36.328 204.346 -28.1247 -1201.99 ENERGY: 42400 6390.8227 12234.2854 4994.1876 260.3753 -113490.3152 1417.1003 0.3878 0.0000 35163.6191 -53029.5369 308.0818 -88193.1560 -52856.4429 309.3847 -12031.2881 271.5532 455155.5799 2.3847 2.4555 SMD 42500 -10.1024 -12.8871 5.20732 0 0 -17.6702 PRESSURE: 42500 -11402.6 -443.804 174.707 -443.804 -12054.9 77.4612 174.286 93.235 -13276.1 GPRESSURE: 42500 815.629 -151.059 165.546 -84.3547 628.258 4.80217 272.746 139.148 -1062.8 PRESSAVG: 42500 696.701 -146.214 167.79 -146.214 543.433 14.8918 168.548 26.9345 -1244.16 GPRESSAVG: 42500 700.892 -145.934 167.353 -148.592 552.201 31.2656 165.608 30.6707 -1248.9 ENERGY: 42500 6382.8850 12263.8491 4957.7477 234.9730 -113578.2421 1410.0355 0.6056 0.0000 35331.0652 -52997.0809 309.5488 -88328.1461 -52812.5429 309.8040 -12244.5397 127.0308 455419.4597 -1.3428 1.3975 SMD 42600 -9.93153 -12.8235 5.38722 0 0 -30.2384 PRESSURE: 42600 -12165.1 -136.049 24.8713 -136.049 -12060.6 9.54229 18.7192 31.58 -13601.2 GPRESSURE: 42600 333.902 -256.899 -26.0071 -99.2329 391.437 73.9885 148.868 -44.7426 -1499.83 PRESSAVG: 42600 607.832 -198.658 132.261 -198.658 479.337 -77.0378 129.804 -58.6642 -1058.74 GPRESSAVG: 42600 605.241 -199.034 126.379 -196.629 483.127 -82.8016 141.946 -59.6733 -1057.68 ENERGY: 42600 6447.9746 12333.5431 4977.5096 252.3188 -113446.7721 1223.9835 1.2933 0.0000 35396.2522 -52813.8969 310.1199 -88210.1491 -52632.4724 310.9736 -12608.9514 -258.1632 455412.3006 9.4760 10.2299 SMD 42700 -10.2828 -12.8464 5.2845 0 0 -23.171 PRESSURE: 42700 -12196 75.4699 -15.7857 75.4699 -12319.7 130.583 -25.9189 159.742 -13420.6 GPRESSURE: 42700 204.313 66.3261 -27.792 99.0729 -34.9009 278.769 -24.1593 135.499 -1241.94 PRESSAVG: 42700 545.098 -131.916 137.754 -131.916 632.177 -72.4257 128.871 -46.6972 -1130.76 GPRESSAVG: 42700 545.809 -142.667 139.274 -140.963 610.121 -79.8278 122.664 -48.8181 -1130.37 ENERGY: 42700 6476.0124 12306.9628 4991.8111 235.0232 -113030.4693 894.0525 1.8790 0.0000 35405.7407 -52718.9875 310.2031 -88124.7282 -52541.6219 311.2365 -12645.4336 -357.5106 455386.3966 15.5045 8.5213 SMD 42800 -9.54144 -13.326 5.0615 0 0 -7.74691 PRESSURE: 42800 -11496.5 -217.011 189.588 -217.011 -11695.7 -258.542 193.695 -228.15 -13222.5 GPRESSURE: 42800 889.509 -258.007 85.9656 -212.969 553.172 -154.295 143.922 -106.416 -991.314 PRESSAVG: 42800 643.237 -143.329 61.3249 -143.329 476.653 -55.9608 56.7103 -24.3556 -1136.01 GPRESSAVG: 42800 633.774 -131.623 54.1857 -134.822 487.671 -53.5945 64.5885 -23.5911 -1140.01 ENERGY: 42800 6359.4591 12208.0073 4996.4576 252.7561 -113158.1143 1005.1595 2.3057 0.0000 35651.0285 -52682.9405 312.3521 -88333.9690 -52491.3547 310.7944 -12138.2174 150.4561 454496.8643 -5.3720 -6.1873 SMD 42900 -10.2375 -13.1972 5.11762 0 0 -11.7157 PRESSURE: 42900 -11581.5 12.892 239.532 12.892 -11906.6 179.081 244.422 197.266 -13297.9 GPRESSURE: 42900 715.19 -11.7579 96.7634 -72.4539 241.705 12.2429 330.718 3.21563 -1285.34 PRESSAVG: 42900 662.539 -146.402 286.179 -146.402 473.19 -99.2716 291.334 -75.3624 -1089.69 GPRESSAVG: 42900 664.61 -141.309 293.809 -151.996 475.162 -95.2959 283.073 -76.6767 -1084.96 ENERGY: 42900 6360.1803 12283.0727 4989.1672 254.5978 -112917.5403 958.8017 1.2314 0.0000 35304.9726 -52765.5165 309.3202 -88070.4891 -52580.8012 310.5249 -12261.9913 -109.4819 455621.8722 15.3450 18.2711 SMD 43000 -10.7016 -13.3815 5.48056 0 0 -37.0019 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 43000 -11637.8 -288.649 -188.131 -288.649 -11564.1 -132.452 -189.498 -118.457 -13191.4 GPRESSURE: 43000 609.106 3.33124 -184.322 -134.5 363.345 -57.765 0.182052 -181.265 -999.173 PRESSAVG: 43000 616.863 -68.8581 32.7501 -68.8581 524.185 -53.4304 29.8393 -36.7366 -1124.07 GPRESSAVG: 43000 616.594 -77.313 32.9085 -53.3282 519.448 -58.2314 32.2421 -43.6931 -1124.64 TIMING: 43000 CPU: 999.146, 0.0231971/step Wall: 999.146, 0.0231971/step, 38.3847 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43000 6329.3693 12195.9169 5016.5244 260.3914 -113301.7831 1267.0317 1.5174 0.0000 35546.5461 -52684.4859 311.4367 -88231.0320 -52493.2142 310.1484 -12131.1052 -8.9073 455294.7984 5.6579 3.8003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES SMD 43100 -10.4519 -13.4169 5.19963 0 0 -17.5525 PRESSURE: 43100 -11290.3 118.052 -29.9543 118.052 -10880.1 74.9896 -28.4627 89.8815 -13152.4 GPRESSURE: 43100 823.505 2.52479 -99.2937 132.287 961.4 33.7753 -41.1644 62.3583 -921.59 PRESSAVG: 43100 463.526 -37.6802 87.3757 -37.6802 559.107 -88.764 87.7078 -71.252 -1112.57 GPRESSAVG: 43100 476.158 -35.0955 85.9391 -41.0461 563.224 -87.249 75.163 -61.5765 -1118.43 ENERGY: 43100 6401.2220 12344.3980 5090.4547 244.4609 -113495.7476 1323.5017 0.9535 0.0000 35334.0122 -52756.7446 309.5746 -88090.7568 -52575.4391 311.0272 -11774.2705 287.7716 455043.0706 -29.9783 -26.3491 SMD 43200 -10.5881 -13.1642 5.33788 0 0 -27.2272 PRESSURE: 43200 -11645.2 -112.912 31.7232 -112.912 -11802.5 -133.261 25.9486 -113.329 -12895.4 GPRESSURE: 43200 562.526 -153.336 79.9407 78.8704 453.599 67.23 18.4299 -37.2936 -1081.38 PRESSAVG: 43200 602.909 -25.4629 54.8779 -25.4629 559.625 -90.5473 55.7375 -75.4413 -1206.96 GPRESSAVG: 43200 610.495 -34.8979 50.4203 -23.418 562.588 -93.9297 75.0159 -73.1002 -1203.08 ENERGY: 43200 6422.1858 12318.0766 5079.6558 250.7586 -113475.8795 1322.4449 1.2626 0.0000 35339.5073 -52741.9879 309.6228 -88081.4952 -52556.8337 310.6468 -12114.3749 -21.7527 454385.0298 -14.8079 -9.9978 SMD 43300 -10.979 -12.9114 5.57454 0 0 -43.7395 PRESSURE: 43300 -11793.5 297.073 203.398 297.073 -12076.3 321.28 197.535 337.964 -13155 GPRESSURE: 43300 398.431 95.6227 30.8795 86.1566 398.424 378.732 181.685 219.686 -1276.35 PRESSAVG: 43300 548.361 -128.563 175.155 -128.563 589.779 45.5852 171.055 66.5361 -1108.05 GPRESSAVG: 43300 534.049 -132.814 175.429 -133.394 587.586 43.8632 158.252 60.7524 -1107.72 ENERGY: 43300 6481.9722 12220.6696 5067.4314 233.2917 -112928.1940 817.7093 0.7128 0.0000 35302.9580 -52803.4492 309.3026 -88106.4071 -52617.9093 310.2216 -12341.6082 -159.8330 455623.0002 10.0314 4.6375 SMD 43400 -10.4582 -12.6794 5.18014 0 0 -16.4067 PRESSURE: 43400 -12306.4 71.3152 -18.7824 71.3152 -11324.6 -36.4193 -15.0605 -23.8282 -13937.9 GPRESSURE: 43400 183.361 13.875 -165.995 52.6719 834.754 -175.075 -10.1614 203.621 -1584.86 PRESSAVG: 43400 475.699 -67.0638 44.4497 -67.0638 677.187 149.107 41.246 162.123 -1034.87 GPRESSAVG: 43400 482.148 -50.2096 46.787 -71.3499 678.512 139.253 47.4168 167.024 -1041.26 ENERGY: 43400 6463.2512 12365.2842 5071.1215 234.3894 -113213.1767 946.4289 0.5194 0.0000 35232.2714 -52899.9106 308.6832 -88132.1821 -52714.2476 310.0166 -12522.9661 -188.9152 454519.6819 39.3389 39.8001 SMD 43500 -10.2114 -12.7024 5.154 0 0 -14.6601 PRESSURE: 43500 -11759.1 -149.638 -155.849 -149.638 -11544.5 -49.8048 -151.953 -43.7711 -13647.8 GPRESSURE: 43500 297.972 24.2873 89.1326 -37.5821 450.129 76.4837 -100.551 -198.856 -1347.13 PRESSAVG: 43500 589.637 -94.5245 8.60575 -94.5245 666.163 -37.8815 11.7828 -30.0712 -1202.38 GPRESSAVG: 43500 578.81 -95.4871 12.0326 -91.631 659.754 -28.3186 13.5763 -33.8691 -1197.5 ENERGY: 43500 6450.0891 12257.3113 5030.8365 225.5840 -113257.8982 1120.1206 1.1106 0.0000 35210.0256 -52962.8205 308.4883 -88172.8461 -52774.4551 309.5238 -12317.0846 -199.6753 455943.2008 17.8073 13.6867 SMD 43600 -9.88519 -12.6811 5.14044 0 0 -13.7877 PRESSURE: 43600 -11265.9 148.694 -215.377 148.694 -11700.7 -247.345 -213.006 -247.693 -12855.2 GPRESSURE: 43600 700.603 240.223 13.5857 72.3672 791.501 42.6797 -144.929 146.786 -663.942 PRESSAVG: 43600 600.217 -19.8956 194.389 -19.8956 465.544 -77.2571 196.313 -76.723 -1065.54 GPRESSAVG: 43600 607.181 -21.1543 184.19 -17.5912 469.597 -75.0203 199.529 -70.5628 -1064.32 ENERGY: 43600 6370.0205 12259.7199 5048.2926 232.5276 -113339.0387 1190.2569 0.2668 0.0000 35313.5917 -52924.3628 309.3957 -88237.9545 -52735.5143 308.9169 -11940.6121 276.0543 454780.2087 0.0732 4.1538 SMD 43700 -10.1555 -12.606 5.04108 0 0 -6.95356 PRESSURE: 43700 -11809.3 -131.661 101.999 -131.661 -12019 1.72677 106.385 12.9685 -13058.2 GPRESSURE: 43700 534.878 -87.4191 14.9632 -196.281 297.513 138.987 193.211 26.1665 -1139.27 PRESSAVG: 43700 670.286 -141.602 11.2734 -141.602 465.977 -40.378 15.8252 -33.7832 -1065.92 GPRESSAVG: 43700 664.322 -141.129 19.4636 -157.301 477.832 -37.8216 12.7733 -46.439 -1068.52 ENERGY: 43700 6364.0608 12270.3189 5036.6337 248.7229 -113390.6512 1221.2794 0.7859 0.0000 35351.1477 -52897.7018 309.7248 -88248.8495 -52705.2460 309.8913 -12295.5026 -102.2944 453876.2393 23.4483 24.5438 SMD 43800 -9.98234 -12.8882 5.40759 0 0 -32.4875 PRESSURE: 43800 -11926.5 5.39341 -218.69 5.39341 -11440.3 -55.9603 -219.107 -36.0678 -12922.6 GPRESSURE: 43800 639.863 22.8113 -78.4987 -34.9356 705.112 -60.7448 -126.753 -197.22 -799.623 PRESSAVG: 43800 553.542 -119.085 -7.89996 -119.085 481.322 -11.8614 -6.9833 4.32066 -1016.21 GPRESSAVG: 43800 563.177 -120.71 2.22886 -108.142 474.913 -14.4409 -9.82254 4.52142 -1014.82 ENERGY: 43800 6491.6300 12136.6887 5068.7423 236.6520 -113519.8228 1319.4426 1.0188 0.0000 35302.1962 -52963.4522 309.2959 -88265.6484 -52776.8792 310.1245 -12096.4686 181.7839 453960.4600 6.2171 7.7563 SMD 43900 -10.4158 -12.9139 5.51549 0 0 -40.0537 PRESSURE: 43900 -11176.4 161.079 -173.635 161.079 -12279.1 -289.997 -176.873 -274.263 -12642.9 GPRESSURE: 43900 1177.4 5.42903 30.4352 4.13508 258.405 -214.27 -255.538 -244.731 -717.301 PRESSAVG: 43900 636.726 -58.4901 -1.18455 -58.4901 344.917 -83.7461 -1.21311 -68.5561 -950.543 GPRESSAVG: 43900 632.081 -57.8743 -12.4542 -66.9071 344.276 -82.5778 8.28614 -64.4261 -955.338 ENERGY: 43900 6411.5520 12155.6188 5057.9775 228.0263 -113351.8495 1282.0971 0.6420 0.0000 35169.6457 -53046.2901 308.1346 -88215.9359 -52868.1968 309.3119 -12032.7780 239.5018 454229.2919 10.3667 7.0065 SMD 44000 -10.4223 -13.2364 5.22105 0 0 -19.6663 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 44000 -11703 123.852 -43.1638 123.852 -11948.8 125.302 -49.213 138.518 -13130.3 GPRESSURE: 44000 795.484 116.852 223.327 -8.36762 466.535 92.4716 126.549 -101.825 -1046.4 PRESSAVG: 44000 783.197 -32.8792 47.6671 -32.8792 289.626 -79.8616 44.0576 -67.107 -1095.04 GPRESSAVG: 44000 779.788 -35.7583 47.1592 -18.1204 295.203 -73.7839 35.0779 -68.5724 -1092.4 TIMING: 44000 CPU: 1022.36, 0.0232191/step Wall: 1022.36, 0.0232191/step, 38.4147 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44000 6363.4871 12309.9876 5057.9390 260.7431 -113316.4545 1046.4588 0.4730 0.0000 35243.8198 -53033.5462 308.7844 -88277.3660 -52850.4168 308.8822 -12260.6840 71.8726 454080.3196 -7.4062 -5.8040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES SMD 44100 -10.7814 -12.8803 5.2273 0 0 -20.1698 PRESSURE: 44100 -12006.1 42.9798 -202.3 42.9798 -12201.4 -118.641 -214.576 -96.1328 -13557.9 GPRESSURE: 44100 198.747 -62.594 -40.279 35.7713 -31.2769 -208.699 79.6463 -185.083 -1430.57 PRESSAVG: 44100 642.716 -86.1525 43.0109 -86.1525 406.472 -50.9631 34.423 -34.1846 -1057.86 GPRESSAVG: 44100 640.298 -80.5756 47.0413 -100.405 390.696 -52.8013 40.9472 -28.4343 -1056 ENERGY: 44100 6318.8591 12269.4375 5054.6783 255.9551 -112987.3903 871.1075 1.7517 0.0000 35227.5245 -52988.0765 308.6417 -88215.6010 -52799.4609 308.8041 -12588.4439 -421.0329 455176.1407 -2.8892 -8.3335 SMD 44200 -10.6618 -13.0175 5.57132 0 0 -44.1414 PRESSURE: 44200 -11989.7 97.5797 -47.9384 97.5797 -11895.6 -170.487 -53.6681 -146.072 -13258.7 GPRESSURE: 44200 324.532 -101.137 14.9387 137.881 325.097 -35.1359 -126.294 -186.583 -1111.59 PRESSAVG: 44200 614.843 -56.9578 38.2752 -56.9578 427.975 -8.30183 28.0367 14.1116 -1028.59 GPRESSAVG: 44200 619.648 -69.5633 44.2257 -46.3284 436.205 -2.75284 21.7688 7.06116 -1031.06 ENERGY: 44200 6352.0935 12324.7181 4965.3192 249.8624 -113139.2454 1089.2746 1.6261 0.0000 35176.1281 -52980.2233 308.1914 -88156.3514 -52790.3116 309.8853 -12381.3355 -153.9884 454823.7922 4.7435 8.2629 LDB: ============= START OF LOAD BALANCING ============== 1071.4 LDB: ============== END OF LOAD BALANCING =============== 1071.4 SMD 44300 -10.7765 -13.0923 5.7173 0 0 -54.3533 PRESSURE: 44300 -11925.5 22.7982 239.898 22.7982 -11942.6 -283.613 233.942 -270.913 -12835.1 GPRESSURE: 44300 390.521 -116.932 257.229 -28.4081 563.332 -148.158 181.618 27.4458 -678.939 PRESSAVG: 44300 534.434 -80.1426 16.7733 -80.1426 515.258 -50.0787 9.33006 -31.5628 -1110.23 GPRESSAVG: 44300 533.566 -71.0491 8.2304 -79.5914 521.366 -59.9322 6.26292 -20.9632 -1110.08 ENERGY: 44300 6387.3905 12277.7015 5050.8057 227.8503 -113134.7934 1078.8116 0.9638 0.0000 35115.3264 -52995.9435 307.6587 -88111.2699 -52811.5772 308.8278 -12234.3896 91.6378 454700.9267 -20.1805 -18.3834 LDB: ============= START OF LOAD BALANCING ============== 1073.71 LDB: TIME 1073.71 LOAD: AVG 1.53772 MAX 1.58129 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25964 LDB: TIME 1073.72 LOAD: AVG 1.53772 MAX 1.58129 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25964 LDB: ============== END OF LOAD BALANCING =============== 1073.72 SMD 44400 -10.5305 -12.6202 5.7025 0 0 -53.3949 PRESSURE: 44400 -11962 251.499 86.663 251.499 -11899.5 161.834 83.832 171.736 -12980.4 GPRESSURE: 44400 500.683 110.282 190.467 116.573 510.027 140.783 62.1814 241.967 -1014.31 PRESSAVG: 44400 624.828 115.567 -59.6773 115.567 449.296 -1.95056 -63.7843 7.64788 -1000.75 GPRESSAVG: 44400 623.476 109.184 -55.5975 113.534 441.045 -2.63101 -56.8083 3.89936 -1003.82 ENERGY: 44400 6440.8987 12234.2613 5084.1853 245.8119 -113016.2234 1003.4375 0.5650 0.0000 34950.6951 -53056.3687 306.2163 -88007.0637 -52874.1108 307.9062 -12280.6186 -1.2013 455837.3526 24.4591 20.2328 SMD 44500 -10.4628 -12.5064 5.58377 0 0 -45.2146 PRESSURE: 44500 -11541.7 295.12 65.9192 295.12 -11817.1 249.626 70.657 258.233 -13231.8 GPRESSURE: 44500 609.508 167.2 6.14706 154.129 533.8 27.9368 164.334 -80.1539 -1076.92 PRESSAVG: 44500 458.691 54.1133 21.1029 54.1133 562.948 109.489 19.8708 119.5 -1098.94 GPRESSAVG: 44500 457.415 54.9856 17.5686 38.9918 568.079 97.8862 18.643 116.324 -1095.6 ENERGY: 44500 6326.9212 12249.2286 5053.1158 276.0671 -113370.3340 1081.5266 1.3535 0.0000 35345.1533 -53036.9679 309.6723 -88382.1212 -52849.1597 308.4097 -12196.8662 22.1296 454513.7080 -25.7679 -23.3705 SMD 44600 -10.3302 -13.0976 5.73662 0 0 -55.9043 PRESSURE: 44600 -11493.7 -311.616 1.68699 -311.616 -11727.8 160.637 4.36924 164.915 -13627 GPRESSURE: 44600 491.803 -69.2047 -6.39384 -59.7042 375.341 -84.3698 -52.6938 50.5644 -1447.48 PRESSAVG: 44600 617.835 -9.54132 139.422 -9.54132 515.639 17.2509 143.906 22.9763 -1182.63 GPRESSAVG: 44600 615.602 -11.877 141.299 9.18047 507.212 26.4273 137.079 25.4911 -1177.86 ENERGY: 44600 6363.0634 12286.3786 5034.6049 242.0242 -112987.4379 943.4697 1.4240 0.0000 35124.9110 -52991.5623 307.7426 -88116.4732 -52806.7890 309.3212 -12282.8273 -193.4440 455324.1711 -16.3861 -18.3483 SMD 44700 -9.75229 -13.1676 5.77683 0 0 -58.7676 PRESSURE: 44700 -11799.5 -22.6316 276.478 -22.6316 -11592.8 116.855 276.938 124.73 -13811 GPRESSURE: 44700 222.739 48.0931 275.317 -66.275 396.561 126.794 234.686 -85.4365 -1680.21 PRESSAVG: 44700 571.613 -1.05835 67.0864 -1.05835 481.782 -73.5399 69.1358 -67.9871 -1039.94 GPRESSAVG: 44700 580.132 3.12644 69.2138 -14.487 482.102 -66.8039 79.3045 -75.2098 -1037.5 ENERGY: 44700 6370.5300 12248.8981 4993.2841 233.6379 -113330.7266 1093.2450 0.9202 0.0000 35284.9706 -53105.2408 309.1450 -88390.2114 -52918.6461 309.3181 -12401.1046 -353.6351 455224.9381 4.4851 8.2459 SMD 44800 -9.72642 -12.8909 5.63254 0 0 -48.8116 PRESSURE: 44800 -11144.6 216.539 -47.9113 216.539 -11674.9 444.553 -44.0341 459.516 -13363.5 GPRESSURE: 44800 951.875 42.9875 -31.3337 128.378 693.129 168.542 -47.6746 250.781 -1134.8 PRESSAVG: 44800 612.304 22.7421 -8.5504 22.7421 558.889 58.7115 -7.09054 69.4117 -1171.93 GPRESSAVG: 44800 620.248 23.8227 -0.529547 27.4568 555.982 52.3811 -10.2712 70.6968 -1177.88 ENERGY: 44800 6404.4597 12278.7845 5069.1283 242.4037 -113593.4008 1159.3520 1.1679 0.0000 35333.5309 -53104.5737 309.5704 -88438.1046 -52918.0790 309.2466 -12061.0181 170.0683 454157.6596 -0.2439 -0.5518 SMD 44900 -10.059 -12.4373 5.60373 0 0 -46.8794 PRESSURE: 44900 -11231.1 562.166 -200.627 562.166 -11543.9 -6.84655 -197.361 2.98263 -12973.6 GPRESSURE: 44900 968.289 402.92 -64.0446 379.073 925.53 2.27952 -67.7969 15.3852 -791.325 PRESSAVG: 44900 759.392 79.3649 81.0955 79.3649 376.073 -31.2499 87.196 -20.6094 -1107.46 GPRESSAVG: 44900 747.636 75.9785 74.3453 75.9672 384.144 -28.4493 81.876 -23.3792 -1107.96 ENERGY: 44900 6447.7331 12153.2389 5045.5216 241.9217 -113560.2001 1422.5790 0.9087 0.0000 35073.5357 -53174.7614 307.2925 -88248.2971 -52997.0095 309.3972 -11916.1912 367.4981 454399.4379 9.3353 7.9398 SMD 45000 -10.1513 -12.0297 5.92349 0 0 -69.1654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 45000 -12214.5 172.07 415.306 172.07 -12047.5 97.3287 415.158 99.7443 -13903.4 GPRESSURE: 45000 86.1677 90.0741 369.364 10.0397 158.667 73.8992 369.614 -87.4641 -1792.91 PRESSAVG: 45000 696.06 82.7533 94.4677 82.7533 476.354 4.55246 97.027 9.50416 -1216.73 GPRESSAVG: 45000 699.35 93.1723 92.7308 93.2564 481.509 7.80625 98.7797 20.3556 -1218.36 TIMING: 45000 CPU: 1045.64, 0.0232786/step Wall: 1045.64, 0.0232786/step, 38.5066 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45000 6505.8903 12270.1689 5044.8354 250.0176 -113251.5751 992.5884 0.9996 0.0000 34999.0681 -53188.0069 306.6401 -88187.0750 -53000.9698 309.1005 -12721.8321 -516.0241 456448.7206 -14.7719 -12.4998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES SMD 45100 -10.3279 -12.554 5.63606 0 0 -49.2647 PRESSURE: 45100 -11891 60.5514 169.857 60.5514 -11927.9 -469.548 169.052 -454.316 -13450.7 GPRESSURE: 45100 747.41 -59.1706 36.9988 35.8054 761.675 -247.229 58.6063 -262.381 -1019.29 PRESSAVG: 45100 691.226 -6.8951 149.743 -6.8951 471.671 -4.37507 149.154 4.16312 -1167.02 GPRESSAVG: 45100 692.456 -6.95737 144.494 -14.6844 465.978 -1.62263 146.815 -7.63703 -1164.43 ENERGY: 45100 6457.1040 12224.8455 5032.7773 225.2788 -113485.4723 1341.4444 1.2914 0.0000 35007.4476 -53195.2833 306.7135 -88202.7309 -53011.2234 308.2377 -12423.1950 163.2639 454387.7762 -1.3740 -1.9989 SMD 45200 -10.3678 -12.5451 5.22343 0 0 -20.665 PRESSURE: 45200 -12058.9 6.70361 204.749 6.70361 -12267.4 -343.279 198.094 -344.465 -13486.8 GPRESSURE: 45200 534.903 -86.187 263.237 -47.605 388.408 -124.253 281.342 27.7065 -1272.65 PRESSAVG: 45200 637.237 12.5222 153.054 12.5222 498.619 -48.6791 147.736 -41.1418 -1144.85 GPRESSAVG: 45200 626.337 8.349 154.093 11.1019 500.522 -55.3065 145.581 -34.6057 -1144.26 ENERGY: 45200 6319.6050 12159.7379 5052.8404 241.8982 -113313.3430 1093.2961 1.6062 0.0000 35262.6694 -53181.6898 308.9496 -88444.3592 -52996.4643 308.0571 -12604.3664 -116.4467 455379.9264 -2.9978 -5.8007 SMD 45300 -10.3604 -12.7222 5.47735 0 0 -38.3769 PRESSURE: 45300 -10982.6 -280.925 -77.0009 -280.925 -11237.7 -376.57 -79.1414 -370.709 -12708.4 GPRESSURE: 45300 937.663 -305.047 98.9363 -184.183 960.644 -257.494 -25.0583 -92.4583 -475.592 PRESSAVG: 45300 689.443 -27.9903 101.959 -27.9903 564.054 -58.6082 98.104 -55.0845 -1127.36 GPRESSAVG: 45300 689.96 -20.384 105.435 -23.2543 544.486 -67.6493 97.8048 -53.9947 -1128.44 ENERGY: 45300 6426.5099 12221.7337 5064.9518 244.8202 -113685.8949 1314.2748 0.6759 0.0000 35162.6350 -53250.2937 308.0731 -88412.9286 -53066.1694 309.0602 -11642.9421 474.2381 454161.6456 42.0456 35.3346 SMD 45400 -10.4092 -12.5049 5.6434 0 0 -49.983 PRESSURE: 45400 -10849.2 -131.987 278.864 -131.987 -11108.9 -103.043 284.754 -94.0715 -13881.8 GPRESSURE: 45400 891.61 -179.664 228.513 -23.2548 893.846 128.374 252.615 -51.2543 -1464.9 PRESSAVG: 45400 687.517 -53.9717 113.312 -53.9717 519.85 -58.3677 117.637 -50.8859 -1176.92 GPRESSAVG: 45400 694.008 -60.7581 121.702 -57.2048 524.98 -43.9574 122.631 -57.1088 -1174.37 ENERGY: 45400 6331.1136 12234.8104 4985.8569 257.0657 -113688.8250 1437.0698 0.6726 0.0000 35276.3621 -53165.8740 309.0695 -88442.2361 -52979.8295 308.6137 -11946.6229 106.8531 453774.1795 10.1495 14.8713 SMD 45500 -10.3012 -12.5543 5.79168 0 0 -60.3547 PRESSURE: 45500 -11349.9 128.822 135.96 128.822 -11206.1 -451.973 141.283 -446.312 -13618.9 GPRESSURE: 45500 515.637 9.93706 59.9383 -12.0446 374.622 -299.493 181.389 -263.626 -1443.59 PRESSAVG: 45500 609.054 -89.4769 44.4594 -89.4769 626.58 -2.19034 48.5243 5.96171 -1209.45 GPRESSAVG: 45500 616.385 -89.3338 38.4125 -97.3519 633.58 -9.34887 43.0349 13.5944 -1214.27 ENERGY: 45500 6288.8693 12310.7235 5063.7330 244.4460 -113186.0914 938.5146 0.7722 0.0000 35117.6357 -53221.3971 307.6789 -88339.0328 -53034.5952 309.1688 -12058.2813 -184.4429 454895.3993 8.7292 11.8972 SMD 45600 -11.0304 -13.0201 5.18651 0 0 -18.378 PRESSURE: 45600 -12032.9 -180.961 -173.008 -180.961 -11498.8 35.1125 -165.708 42.723 -13790.4 GPRESSURE: 45600 363.24 -156.897 -118.23 -271.995 497.711 -49.9417 -111.962 182.556 -1475.45 PRESSAVG: 45600 689.198 -46.5176 88.2607 -46.5176 596.79 -3.0425 93.5919 2.56693 -1290.13 GPRESSAVG: 45600 686.086 -50.5976 82.396 -42.744 602.767 -8.28732 104.651 -8.66234 -1288.67 ENERGY: 45600 6390.5188 12243.3753 5043.3808 247.5629 -113344.3299 1061.6500 0.7414 0.0000 35083.0363 -53274.0644 307.3757 -88357.1007 -53089.0000 308.2848 -12440.7220 -204.8338 453537.6152 -1.3809 0.0595 SMD 45700 -11.0417 -12.8909 5.62974 0 0 -49.2425 PRESSURE: 45700 -11757.3 -397.068 175.968 -397.068 -11647 44.4067 183.828 54.0129 -13734.1 GPRESSURE: 45700 733.843 -339.525 82.5612 -157.692 753.071 -18.9347 354.648 131.523 -1197.08 PRESSAVG: 45700 521.318 -33.5749 160.656 -33.5749 644.37 -10.8186 168.731 -1.44391 -1224.55 GPRESSAVG: 45700 527.29 -30.5161 165.959 -20.3692 639.575 3.88335 165.163 -2.10486 -1213.99 ENERGY: 45700 6499.9361 12339.8093 5056.1081 259.3491 -113722.3484 1186.1452 1.1577 0.0000 35114.8114 -53265.0315 307.6541 -88379.8429 -53082.7296 309.4116 -12379.4789 96.6111 453626.2380 -19.6211 -15.7097 SMD 45800 -10.5762 -12.4023 5.56114 0 0 -44.5455 PRESSURE: 45800 -11905.8 -142.318 170.729 -142.318 -11755.6 234.609 176.651 238.877 -13822.6 GPRESSURE: 45800 366.247 -174.63 84.2048 -125.038 687.134 6.74516 174.14 64.0627 -1339.52 PRESSAVG: 45800 598.877 -89.3116 86.3894 -89.3116 645.551 -24.2689 94.921 -14.6294 -1239.06 GPRESSAVG: 45800 593.689 -94.3483 79.7618 -103.952 641.493 -31.4854 97.9612 -9.41637 -1241.5 ENERGY: 45800 6307.7944 12274.5496 5044.0720 258.1822 -113506.5537 1214.9767 0.7910 0.0000 35108.1621 -53298.0256 307.5959 -88406.1877 -53107.7227 308.9094 -12494.6745 -95.3790 454069.5334 1.7878 -2.1050 SMD 45900 -10.5656 -12.5135 6.04434 0 0 -78.1877 PRESSURE: 45900 -11869.8 -133.912 526.083 -133.912 -11921.3 314.336 534.735 323.043 -13838.9 GPRESSURE: 45900 605.582 -281.736 193.766 -282.294 532.898 100.269 407.661 287.087 -1327.45 PRESSAVG: 45900 543.838 -126.446 226.395 -126.446 565.922 76.2183 236.281 82.8628 -1127.53 GPRESSAVG: 45900 539.992 -132.74 220.274 -123.422 569.576 68.2934 234.754 84.7938 -1133.07 ENERGY: 45900 6403.3888 12172.6605 5019.8229 225.7198 -113600.6595 1219.0865 1.4216 0.0000 35308.1010 -53250.4584 309.3476 -88558.5594 -53064.4273 308.6128 -12543.3222 -62.9889 454221.6051 -5.9240 -7.8353 SMD 46000 -11.4156 -12.8678 5.97942 0 0 -73.7463 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 46000 -11273.1 -247.555 274.82 -247.555 -11534.4 32.6069 280.676 35.6131 -13427.5 GPRESSURE: 46000 661.673 -108.445 152.789 -185.882 630.481 -158.487 357.58 46.4257 -1230.22 PRESSAVG: 46000 633.487 -98.4668 103.906 -98.4668 591.815 -88.3727 110.528 -83.0924 -1196.51 GPRESSAVG: 46000 636.36 -86.8684 119.183 -91.3587 583.2 -85.8254 98.7372 -74.7535 -1195.15 TIMING: 46000 CPU: 1068.81, 0.0231688/step Wall: 1068.81, 0.0231688/step, 38.3186 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46000 6409.6524 12110.3128 5047.0820 229.6854 -113523.4296 1038.3767 1.2590 0.0000 35448.6047 -53238.4566 310.5786 -88687.0613 -53050.8490 309.1967 -12078.3440 20.6437 453750.7939 9.5971 8.1376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES SMD 46100 -11.0231 -12.8612 5.69658 0 0 -54.1645 PRESSURE: 46100 -11162.4 -195.605 -137.381 -195.605 -11320.4 98.0154 -138.307 103.667 -13606.1 GPRESSURE: 46100 735.142 -278.335 -54.4171 -160.613 526.357 -62.5023 -105.192 -44.2698 -1498.48 PRESSAVG: 46100 662.783 -56.6391 103.449 -56.6391 486.219 99.6146 105.744 104.253 -1197.91 GPRESSAVG: 46100 656.999 -57.7619 104.466 -60.4979 488.139 100.736 114.694 104.294 -1198.37 ENERGY: 46100 6306.2857 12200.4024 4956.7244 254.8092 -113348.8722 1091.2532 1.4448 0.0000 35311.4922 -53226.4604 309.3773 -88537.9526 -53030.2638 308.5401 -12029.6372 -78.9935 453845.5177 -16.3042 -17.7438 SMD 46200 -10.7501 -12.8615 5.6137 0 0 -48.4756 PRESSURE: 46200 -11741 -105.363 -152.038 -105.363 -11513.4 93.9689 -156.451 98.2965 -12841.1 GPRESSURE: 46200 960.367 24.3832 -43.516 38.2241 640.936 14.8892 77.6371 -169.23 -749.084 PRESSAVG: 46200 600.707 -154.735 109.468 -154.735 454.569 20.6017 105.56 26.5979 -1118.53 GPRESSAVG: 46200 609.509 -147.212 101.343 -157.222 463.121 25.7804 107.986 15.3141 -1117.42 ENERGY: 46200 6381.4470 12240.2450 4956.7387 233.0767 -113453.4088 1109.7787 1.2302 0.0000 35246.8799 -53284.0124 308.8112 -88530.8923 -53097.5599 308.9807 -12031.8387 284.0729 454564.1896 -21.0834 -14.9283 SMD 46300 -10.5078 -12.712 5.3415 0 0 -29.6328 PRESSURE: 46300 -11678.9 13.3503 58.4856 13.3503 -11276.2 -100.866 55.234 -92.8954 -13228.5 GPRESSURE: 46300 563.692 -202.966 51.8141 22.2189 659.591 -135.226 114.017 -179.04 -1166.97 PRESSAVG: 46300 617.681 -87.9863 45.6845 -87.9863 587.386 23.3453 41.071 29.9513 -1105.91 GPRESSAVG: 46300 614.596 -98.1842 57.5482 -87.2089 589.308 21.287 31.2626 41.0269 -1104.84 ENERGY: 46300 6383.0127 12276.6421 4971.9862 227.5545 -113464.6207 1179.6032 0.7102 0.0000 35125.5190 -53299.5928 307.7480 -88425.1118 -53114.5824 308.5572 -12061.1900 18.7694 455048.4193 33.0524 33.0198 SMD 46400 -10.5149 -12.9189 5.57099 0 0 -45.6469 PRESSURE: 46400 -12330.2 -20.241 239.307 -20.241 -12268.6 405.147 234.167 421.78 -13726.5 GPRESSURE: 46400 424.227 -8.58986 163.816 -28.1489 352.961 146.197 109.693 191.104 -1512.09 PRESSAVG: 46400 612.919 -94.585 47.7342 -94.585 494.914 -4.57181 42.6748 5.84058 -1108.54 GPRESSAVG: 46400 610.775 -100.642 36.8958 -94.5981 499.19 -4.9452 48.0731 -4.12779 -1108.78 ENERGY: 46400 6442.1142 12247.2105 4987.8709 243.6503 -113347.2296 1084.6090 0.6691 0.0000 35079.1432 -53261.9623 307.3416 -88341.1055 -53081.7147 308.4458 -12775.1056 -244.9676 455455.1699 -0.2361 0.3966 SMD 46500 -10.2132 -12.5131 5.37002 0 0 -31.7531 PRESSURE: 46500 -11953 2.6199 448.849 2.6199 -11975 343.48 439.002 361.92 -13526 GPRESSURE: 46500 711.17 106.006 296.183 82.5298 545.43 72.5966 314.042 254.76 -1332.09 PRESSAVG: 46500 595.714 -93.5718 111.241 -93.5718 507.289 133.242 100.039 150.909 -1124.85 GPRESSAVG: 46500 597.664 -88.7602 116.564 -96.9579 505.829 132.507 99.5879 153.517 -1123.99 ENERGY: 46500 6432.8651 12311.1087 5058.9325 247.9464 -113247.7909 918.4271 1.1894 0.0000 35041.0003 -53236.3214 307.0075 -88277.3217 -53056.3296 308.6185 -12484.6592 -25.1628 455354.6204 -7.2834 -6.8334 SMD 46600 -9.9833 -12.014 5.29196 0 0 -26.3993 PRESSURE: 46600 -12044.5 -375.944 -178.315 -375.944 -11660.4 -16.5825 -183.109 2.5455 -13239.2 GPRESSURE: 46600 330.801 -18.2949 45.7335 87.1679 515.424 -38.3721 20.5877 -57.6464 -1402.38 PRESSAVG: 46600 562.695 -47.731 210.178 -47.731 549.183 81.0948 203.43 102.06 -1152.88 GPRESSAVG: 46600 551.066 -46.3688 196.363 -50.0109 534.756 90.5572 215.894 102.472 -1156.33 ENERGY: 46600 6471.3199 12120.8792 4990.8062 244.6403 -113439.1323 1208.4950 1.0223 0.0000 35266.2729 -53135.6964 308.9811 -88401.9693 -52950.0200 308.8678 -12314.6902 -185.3862 455560.8556 -13.6678 -23.5027 SMD 46700 -10.2798 -12.0959 5.29532 0 0 -26.7023 PRESSURE: 46700 -11558.3 -319.062 264.632 -319.062 -11594.4 164.962 260.759 189.454 -13124.4 GPRESSURE: 46700 385.282 -140.662 89.6389 -113.28 464.757 -99.4349 340.681 125.519 -1298.6 PRESSAVG: 46700 574.407 -90.3831 143.134 -90.3831 529.232 107.027 138.871 125.818 -1116.13 GPRESSAVG: 46700 584.699 -85.7783 159.291 -85.9858 526.703 103.814 128.431 122.451 -1119.62 ENERGY: 46700 6451.5017 12231.1490 5028.4953 250.3116 -113229.9132 1072.3404 1.4219 0.0000 35080.9462 -53113.7470 307.3574 -88194.6932 -52932.8597 309.0380 -12092.3253 -149.5210 455130.1491 -4.1627 -2.7388 SMD 46800 -10.5899 -12.872 5.46332 0 0 -38.4438 PRESSURE: 46800 -11230.7 -266.095 22.3972 -266.095 -11421.7 -188.115 13.4877 -161.559 -13225.1 GPRESSURE: 46800 830.257 -117.743 -33.7784 -218.766 511.913 -204.325 27.2463 -57.5353 -1356.42 PRESSAVG: 46800 725.27 -101.008 42.6277 -101.008 424.018 35.0496 38.5329 61.2108 -1061.07 GPRESSAVG: 46800 725.508 -106.736 35.3055 -96.7368 436.086 26.9706 43.444 67.2122 -1053.35 ENERGY: 46800 6450.2806 12131.7384 4995.0149 235.7544 -113395.2314 1164.8474 2.1417 0.0000 35239.2997 -53176.1544 308.7448 -88415.4541 -52985.6391 308.7013 -11959.1688 -4.7491 455431.4331 29.4058 36.0818 SMD 46900 -10.2662 -12.7987 5.27854 0 0 -25.6751 PRESSURE: 46900 -11614.8 121.333 -334.293 121.333 -11448.7 -124.776 -347.829 -93.7858 -13417 GPRESSURE: 46900 624.304 208.94 -151.054 218.611 629.895 283.121 -194.559 166.277 -1282.71 PRESSAVG: 46900 678.264 -32.1694 -10.7437 -32.1694 449.795 33.4226 -22.3593 60.8871 -1139.61 GPRESSAVG: 46900 682.235 -46.1918 -5.79105 -32.6536 445.488 41.3859 -24.8854 58.5324 -1141.84 ENERGY: 46900 6426.3932 12265.1632 4972.1112 235.2422 -113415.5888 1020.0173 2.3787 0.0000 35317.6150 -53176.6680 309.4310 -88494.2830 -52990.6444 308.6765 -12160.1580 -9.5026 455943.6295 -3.8509 -4.7058 SMD 47000 -10.076 -12.6485 4.94145 0 0 -2.32411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 47000 -11877.7 -311.034 226.281 -311.034 -11707.3 384.676 212.326 410.781 -13219.8 GPRESSURE: 47000 627.825 -207.394 376.177 -28.5001 567.846 247.228 79.396 258.719 -1079.03 PRESSAVG: 47000 534.552 -108.828 54.3236 -108.828 508.144 86.813 39.5034 116.758 -1113.98 GPRESSAVG: 47000 531.453 -96.6372 49.5281 -124.456 514.497 74.0705 37.6923 126.533 -1110.52 TIMING: 47000 CPU: 1092.02, 0.0232084/step Wall: 1092.02, 0.0232084/step, 38.3776 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47000 6416.2175 12253.7202 5050.8022 237.6981 -113468.7952 1206.8775 2.1456 0.0000 35176.7949 -53124.5393 308.1972 -88301.3341 -52934.9820 308.3340 -12268.2682 38.8787 456262.7351 -23.7602 -21.5244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES SMD 47100 -10.0012 -12.9855 4.9639 0 0 -3.9531 PRESSURE: 47100 -12882.3 -114.963 74.1333 -114.963 -12431.1 162.169 66.18 186.483 -14038.9 GPRESSURE: 47100 -322.909 -4.45015 -65.0102 18.8462 -55.3751 140.346 -69.15 96.0193 -1824.53 PRESSAVG: 47100 593.355 -59.4606 60.0238 -59.4606 566.372 164.888 49.4142 191.801 -1035.56 GPRESSAVG: 47100 594.826 -57.862 55.6492 -59.7238 561.556 168.596 42.8552 174.463 -1039.05 ENERGY: 47100 6535.6712 12204.0107 5022.4289 240.0564 -113512.3750 1035.7580 1.4578 0.0000 35388.3914 -53084.6006 310.0511 -88472.9920 -52894.4274 309.5334 -13117.4285 -734.2730 456106.0807 41.3883 39.1091 SMD 47200 -10.3132 -12.4767 5.29906 0 0 -27.3097 PRESSURE: 47200 -11528.6 -195.233 417.81 -195.233 -11814.4 -190.329 412.302 -180.525 -13176.9 GPRESSURE: 47200 508.935 -91.7063 236.046 -63.133 507.38 -143.409 127.663 -203.724 -907.995 PRESSAVG: 47200 636.829 -119.824 172.56 -119.824 513.997 -43.996 164.427 -28.0478 -1018.92 GPRESSAVG: 47200 627.53 -121.838 169.904 -109.863 512.428 -34.9497 174.584 -11.4175 -1018.35 ENERGY: 47200 6390.7777 12264.2745 5029.4540 251.4149 -113261.0134 1003.9183 0.6367 0.0000 35163.8196 -53156.7177 308.0835 -88320.5372 -52970.2815 309.4883 -12173.2801 36.1067 455089.6239 43.9679 40.5346 SMD 47300 -10.5592 -12.2318 5.33654 0 0 -29.9828 PRESSURE: 47300 -11356 -4.48422 491.507 -4.48422 -11598.2 159.004 487.901 169.199 -12945.8 GPRESSURE: 47300 774.905 -30.1512 324.134 50.2401 443.127 225.668 139.444 161.032 -1071.62 PRESSAVG: 47300 657.19 -69.8022 191.033 -69.8022 384.199 38.3126 187.172 47.3171 -1068.7 GPRESSAVG: 47300 668.03 -75.4172 193.997 -75.18 385.484 37.4598 189.817 41.0129 -1073.72 ENERGY: 47300 6430.4969 12212.2906 5005.2928 229.9901 -113423.2870 1124.5180 0.8361 0.0000 35186.9501 -53232.9123 308.2862 -88419.8625 -53039.6742 308.4344 -11966.7048 48.8040 454931.7684 -9.1033 -6.7362 SMD 47400 -10.3414 -12.337 4.97152 0 0 -4.69135 PRESSURE: 47400 -11110.6 -58.6099 498.293 -58.6099 -11462.4 111.177 492.031 121.457 -12925.7 GPRESSURE: 47400 1158.21 130.733 145.488 -258.361 725.844 161.662 196.078 129.589 -756.254 PRESSAVG: 47400 698.336 -76.0464 277.564 -76.0464 430.981 13.0259 273.141 24.211 -1124.77 GPRESSAVG: 47400 689.905 -67.8137 275.533 -82.279 432.221 3.20424 263.796 23.6642 -1118.01 ENERGY: 47400 6480.1559 12150.5038 5011.7474 247.4035 -113496.0020 1158.2981 0.9650 0.0000 35187.4914 -53259.4370 308.2909 -88446.9284 -53075.3793 308.3873 -11832.8699 375.9316 454612.9377 1.5139 1.3711 SMD 47500 -10.1542 -12.3919 4.9817 0 0 -5.46813 PRESSURE: 47500 -11908.2 60.4477 184.431 60.4477 -11533.3 85.5012 182.612 93.58 -13916 GPRESSURE: 47500 309.86 -49.408 242.52 -64.7942 411.041 54.087 252.453 310.065 -1392.41 PRESSAVG: 47500 772.424 -178.39 222.257 -178.39 396.662 -130.479 217.914 -120.532 -1136.11 GPRESSAVG: 47500 776.752 -178.237 222.471 -161.927 395.521 -121.831 225.394 -109.191 -1136.71 ENERGY: 47500 6469.8031 12287.2948 5036.8299 245.1545 -113483.5448 1007.1332 0.3905 0.0000 35195.8494 -53241.0895 308.3641 -88436.9390 -53055.4142 308.7742 -12452.5129 -223.8367 454581.9708 10.9935 11.8558 SMD 47600 -10.2027 -12.6077 5.02554 0 0 -8.58346 PRESSURE: 47600 -11375.6 4.66024 0.382594 4.66024 -11373.6 -34.8382 -5.90518 -20.1357 -13490.6 GPRESSURE: 47600 873.417 -79.4391 3.09167 -206.412 698.648 226.484 38.4019 85.7801 -994.116 PRESSAVG: 47600 708.429 -21.0307 122.389 -21.0307 480.552 -22.0951 119.856 -10.5514 -1165.63 GPRESSAVG: 47600 711.717 -27.9708 123.09 -17.5934 490.989 -29.425 113.428 -26.7908 -1168.02 ENERGY: 47600 6322.1715 12375.0529 5034.1264 236.5036 -113655.1702 1286.1688 1.0753 0.0000 35177.9753 -53222.0963 308.2075 -88400.0716 -53027.4861 308.8160 -12079.9100 192.6495 454023.3671 7.7841 11.5622 SMD 47700 -10.5276 -12.5742 5.07864 0 0 -12.3425 PRESSURE: 47700 -11510 -226.659 -182.396 -226.659 -11807.7 47.2625 -190.555 62.084 -13390.2 GPRESSURE: 47700 895.992 -184.612 88.9505 -337.231 290.59 63.8104 22.8736 192.189 -1029.82 PRESSAVG: 47700 648.84 -62.8477 72.4812 -62.8477 437.332 -70.1793 67.4547 -54.9609 -1066.05 GPRESSAVG: 47700 650.187 -67.7612 71.6263 -67.9043 424.815 -70.6576 67.3204 -47.6111 -1067.37 ENERGY: 47700 6476.9560 12349.3268 5051.0072 239.0042 -113646.0759 1201.5730 1.7958 0.0000 35083.2559 -53243.1571 307.3777 -88326.4130 -53056.1127 309.0510 -12235.9700 52.2545 454050.2466 6.7055 2.5455 SMD 47800 -10.661 -12.8112 4.86326 0 0 2.55236 PRESSURE: 47800 -11768.5 -65.0118 -87.3944 -65.0118 -12099.5 -365.929 -105.108 -359.263 -13220.7 GPRESSURE: 47800 710.416 -52.7573 122.673 -49.9624 10.9261 -130.896 11.4669 -239.663 -1060.27 PRESSAVG: 47800 789.846 -48.6703 118.744 -48.6703 456.437 2.27591 107.386 11.7529 -1260.59 GPRESSAVG: 47800 788.199 -37.9626 116.111 -46.1932 462.193 10.6351 112.903 11.3503 -1253.48 ENERGY: 47800 6381.4710 12327.0327 5102.6070 247.2409 -113433.7631 979.4596 2.8288 0.0000 35145.0708 -53248.0522 307.9193 -88393.1230 -53063.8251 308.5791 -12362.8964 -112.9765 454457.7736 -4.7689 -1.0290 SMD 47900 -10.4203 -12.4407 5.11759 0 0 -15.1875 PRESSURE: 47900 -11815.6 -207.648 69.2424 -207.648 -11406 5.99847 53.3037 16.2359 -13163.9 GPRESSURE: 47900 1013.57 -85.9425 10.4749 -309.895 693.75 -14.5486 -99.352 20.675 -944.828 PRESSAVG: 47900 698.039 -34.5854 118.101 -34.5854 425.487 30.8598 100.95 37.8859 -1018.2 GPRESSAVG: 47900 703.712 -37.2024 116.092 -34.4613 424.543 32.495 93.5703 35.4774 -1018.46 ENERGY: 47900 6391.2369 12307.1456 5014.1230 236.0154 -113574.5483 1152.1757 1.6346 0.0000 35259.0100 -53213.2070 308.9175 -88472.2170 -53021.8172 308.6945 -12128.4710 254.1638 454349.9890 35.1073 36.5976 SMD 48000 -9.98063 -12.1595 5.45864 0 0 -38.9524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 48000 -12143.2 -205.006 66.6746 -205.006 -12467.6 -104.133 56.0163 -84.1199 -13750 GPRESSURE: 48000 459.911 -105.081 198.688 -180.763 -19.5305 -116.609 204.383 54.7697 -1502.83 PRESSAVG: 48000 766.858 -50.9852 139.597 -50.9852 461.15 -27.9443 124.859 -10.6704 -1214.19 GPRESSAVG: 48000 759.362 -50.0047 143.956 -58.2317 465.5 -27.4125 126.445 -8.75657 -1217.67 TIMING: 48000 CPU: 1115.21, 0.0231893/step Wall: 1115.21, 0.0231893/step, 38.3396 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48000 6529.5392 12334.3320 5057.7085 209.5061 -113659.5734 1086.1426 1.7637 0.0000 35232.6849 -53207.8964 308.6869 -88440.5813 -53030.6988 310.1811 -12786.9191 -354.1487 455168.3297 4.6053 2.3969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES SMD 48100 -9.44827 -12.2272 5.27534 0 0 -26.2866 PRESSURE: 48100 -11621.6 -65.977 98.9808 -65.977 -11751.2 -225.623 84.1599 -200.114 -12921.7 GPRESSURE: 48100 836.955 -152.582 293.011 -210.369 331.89 -81.0485 -18.8229 -100.342 -808.808 PRESSAVG: 48100 575.173 -101.861 154.179 -101.861 473.336 -43.1579 143.33 -21.4936 -1061.05 GPRESSAVG: 48100 579.648 -112.781 161.219 -97.3432 461.022 -44.6898 132.043 -21.2154 -1063.06 ENERGY: 48100 6347.3953 12387.6994 5055.8240 240.0600 -113396.7970 1066.8508 2.6604 0.0000 35008.5847 -53287.7224 306.7234 -88296.3071 -53099.1998 308.9297 -12098.1384 120.0121 455498.1837 -4.1794 -7.4635 SMD 48200 -9.46064 -12.2468 5.08243 0 0 -12.9532 PRESSURE: 48200 -11907.9 175.852 231.439 175.852 -11342.6 -308.733 227.199 -283.126 -13653.4 GPRESSURE: 48200 558.378 -87.3581 80.9457 80.5793 810.4 -118.479 164.953 -23.9179 -1032.14 PRESSAVG: 48200 556.756 -47.1244 195.256 -47.1244 505.377 -123.05 185.836 -98.5873 -1067.17 GPRESSAVG: 48200 550.061 -44.0265 193.598 -44.9717 505.076 -131.276 193.548 -100.704 -1064.23 ENERGY: 48200 6500.6618 12282.9877 5077.5817 247.2461 -113799.1380 1260.2204 1.5197 0.0000 35173.9630 -53254.9576 308.1724 -88428.9207 -53070.8678 308.6324 -12301.3022 112.2119 453997.3112 -1.6803 -3.0307 LDB: ============= START OF LOAD BALANCING ============== 1164.24 LDB: ============== END OF LOAD BALANCING =============== 1164.24 SMD 48300 -9.67977 -12.5274 5.38313 0 0 -33.9145 PRESSURE: 48300 -11895.5 148.801 104.591 148.801 -11642.7 -45.7089 103.362 -24.2191 -13968.6 GPRESSURE: 48300 429.9 20.1665 -98.07 26.6385 379.114 46.4115 -53.5728 24.7323 -1681.61 PRESSAVG: 48300 627.23 -24.4546 113.827 -24.4546 548.008 -86.7756 108.483 -61.3664 -1096.62 GPRESSAVG: 48300 632.85 -15.4859 109.367 -33.086 548.942 -82.0887 109.722 -75.7862 -1100.58 ENERGY: 48300 6446.3548 12254.2772 5028.7048 246.6938 -113449.2157 1013.2685 0.9875 0.0000 35231.1885 -53227.7405 308.6738 -88458.9290 -53039.6135 309.4271 -12502.2476 -290.8643 455822.8940 26.2070 27.0697 LDB: ============= START OF LOAD BALANCING ============== 1166.57 LDB: TIME 1166.57 LOAD: AVG 1.53277 MAX 1.58235 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2526 LDB: TIME 1166.57 LOAD: AVG 1.53277 MAX 1.58235 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2526 LDB: ============== END OF LOAD BALANCING =============== 1166.57 SMD 48400 -10.2578 -12.7172 5.1242 0 0 -15.9944 PRESSURE: 48400 -11549.1 -150.119 373.473 -150.119 -11437.9 24.3052 370.954 28.2576 -13518.7 GPRESSURE: 48400 333.48 -203.898 278.557 -53.1732 346.939 -67.4457 190.555 9.14464 -1373.95 PRESSAVG: 48400 569.193 -54.2441 123.294 -54.2441 503.815 -171.733 119.927 -159.94 -1058.62 GPRESSAVG: 48400 561.111 -54.621 121.272 -39.8674 511.182 -174.499 124.909 -144.492 -1055.35 ENERGY: 48400 6468.9939 12189.7014 4988.2086 246.3144 -113520.3385 1155.3701 0.5118 0.0000 35213.7211 -53257.5173 308.5207 -88471.2384 -53067.6919 308.8466 -12168.5604 -231.1768 456365.7857 4.7966 5.6468 SMD 48500 -10.1206 -12.6852 4.9574 0 0 -4.47421 PRESSURE: 48500 -11033.8 100.478 343.228 100.478 -10993.6 -61.4591 334.123 -48.8604 -12788.6 GPRESSURE: 48500 1244.57 74.5279 232.782 -43.3279 863.221 -132.251 187.772 -128.141 -766.616 PRESSAVG: 48500 537.865 -31.7728 211.645 -31.7728 541.37 -127.673 205.723 -118.951 -1175.55 GPRESSAVG: 48500 544.009 -37.2134 215.728 -37.4028 543.077 -116.702 194.249 -126.199 -1175.96 ENERGY: 48500 6416.9130 12105.7218 4997.3378 249.3629 -113639.7164 1379.3955 1.0670 0.0000 35185.8362 -53304.0822 308.2764 -88489.9184 -53119.1400 308.9245 -11605.3267 447.0593 454777.4689 -32.1044 -29.6240 SMD 48600 -10.3146 -12.9791 5.38682 0 0 -34.3794 PRESSURE: 48600 -12079.4 -432.981 116.35 -432.981 -11779 409.538 112.411 425.881 -13139.8 GPRESSURE: 48600 353.829 -242.3 137.433 -188.045 465.393 116.987 136.937 140.292 -1221.56 PRESSAVG: 48600 614.092 -141.41 138.601 -141.41 411.747 -117.022 129.398 -103.48 -1098.94 GPRESSAVG: 48600 618.272 -126.148 147.814 -144.33 410.88 -137.375 137.804 -93.2349 -1094.13 ENERGY: 48600 6446.5957 12119.7216 5012.1705 260.5916 -113572.1011 1160.8176 0.7856 0.0000 35300.1564 -53271.2622 309.2780 -88571.4186 -53079.9938 308.6493 -12332.7383 -134.1129 455060.5451 -24.3653 -21.6591 SMD 48700 -10.2536 -12.9083 5.22715 0 0 -23.3557 PRESSURE: 48700 -12112.6 -369.727 146.953 -369.727 -12116.5 62.3458 147.733 76.6043 -13532.8 GPRESSURE: 48700 338.223 -107.716 84.2021 -190.77 316.227 -114.359 254.52 -163.995 -1618.27 PRESSAVG: 48700 540.254 -93.1664 171.754 -93.1664 488.506 -31.4298 170.131 -15.3413 -923.158 GPRESSAVG: 48700 547.184 -104.321 164.718 -90.4877 483.299 -21.5062 165.547 -25.1791 -928.303 ENERGY: 48700 6458.0369 12173.8122 5034.4893 247.6941 -113241.9944 866.3924 1.2234 0.0000 35283.8293 -53176.5168 309.1350 -88460.3461 -52988.3373 309.0184 -12587.3359 -321.2722 455246.4599 35.2006 34.0598 SMD 48800 -10.0496 -12.5835 5.27591 0 0 -26.813 PRESSURE: 48800 -11300.2 -452.039 357.045 -452.039 -11718.3 137.894 352.325 154.584 -13144.2 GPRESSURE: 48800 888.341 -272.346 388.153 4.82126 757.756 -112.445 324.527 11.4012 -1081.71 PRESSAVG: 48800 604.693 -73.8835 272.494 -73.8835 488.965 46.6812 269.544 62.1701 -1018.11 GPRESSAVG: 48800 586.452 -77.8815 269.269 -70.6302 501.486 40.338 274.763 64.04 -1021.11 ENERGY: 48800 6477.8286 12288.4749 5038.6100 245.6116 -113588.8617 1325.0199 1.2129 0.0000 35120.8619 -53091.2421 307.7071 -88212.1040 -52914.8191 309.4754 -12054.2428 188.1275 454041.6253 25.1818 22.2775 SMD 48900 -10.1674 -12.3145 5.83353 0 0 -65.6249 PRESSURE: 48900 -12200.7 -150.337 104.092 -150.337 -11872 -145.194 101.342 -129.53 -13274.3 GPRESSURE: 48900 306.754 224.083 126.958 72.078 219.34 -203.328 95.7881 -235.53 -1284.54 PRESSAVG: 48900 514.905 -150.47 280.651 -150.47 427.238 -83.941 278.595 -69.2706 -959.265 GPRESSAVG: 48900 527.78 -144.195 291.03 -155.021 418.289 -78.0167 283.027 -56.8275 -958.162 ENERGY: 48900 6413.7276 12343.9282 5050.1417 252.2301 -113317.5320 921.3071 1.2140 0.0000 35266.1933 -53068.7899 308.9805 -88334.9832 -52876.7215 308.7990 -12448.9650 -252.8154 455137.2495 -5.7076 -4.0310 SMD 49000 -10.1871 -12.5739 5.67948 0 0 -54.9914 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 49000 -12006.2 -524.263 33.5341 -524.263 -11606.1 82.0182 24.2581 105.329 -13121.5 GPRESSURE: 49000 506.293 -328.773 -100.854 -347.388 790.771 8.39276 -43.5404 10.9478 -1218.22 PRESSAVG: 49000 474.495 -217.359 117.858 -217.359 476.933 -65.9696 112.87 -47.1209 -890.861 GPRESSAVG: 49000 474.315 -218.486 102.554 -212.595 476.489 -67.4783 114.035 -57.0013 -887.586 TIMING: 49000 CPU: 1138.41, 0.0232025/step Wall: 1138.41, 0.0232025/step, 38.355 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49000 6419.8087 12203.3719 5050.0972 261.9280 -113541.2724 1214.9436 2.8899 0.0000 35279.1530 -53109.0801 309.0940 -88388.2331 -52922.3790 310.0472 -12244.5778 26.2812 454737.1905 20.1889 21.0725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES SMD 49100 -9.9378 -12.7978 5.41176 0 0 -36.4595 PRESSURE: 49100 -12319.8 -543.715 -34.4823 -543.715 -11696.8 -284.708 -45.0885 -269.719 -12959.2 GPRESSURE: 49100 278.502 -203.046 -28.2317 -295.809 433.71 -391.129 10.6847 -104.001 -998.157 PRESSAVG: 49100 462.472 -225.096 134.308 -225.096 478.819 -58.6255 123.576 -39.9377 -930.022 GPRESSAVG: 49100 457.068 -225.366 142.922 -238.829 483.245 -64.6072 116.587 -28.8097 -927.187 ENERGY: 49100 6451.3634 12230.7157 5053.9946 275.9780 -113505.1061 1254.9038 1.6341 0.0000 35143.0405 -53093.4760 307.9015 -88236.5165 -52906.3512 308.8334 -12325.2715 -95.3150 455588.5114 3.7561 4.3751 SMD 49200 -10.1255 -12.5582 5.52457 0 0 -44.3671 PRESSURE: 49200 -11994.3 -99.7223 313.275 -99.7223 -11927.7 -269.794 306.853 -260.607 -13399.7 GPRESSURE: 49200 361.048 -80.619 212.896 -38.2583 338.161 50.9911 296.976 -114.855 -1285.49 PRESSAVG: 49200 415.975 -206.194 170.3 -206.194 489.989 15.8343 163.916 25.9182 -970.51 GPRESSAVG: 49200 416.671 -211.675 174.241 -193.129 487.355 24.4209 150.677 20.4623 -968.797 ENERGY: 49200 6431.9829 12233.3630 5072.3020 253.3458 -113747.6857 1459.2881 1.1512 0.0000 35180.8740 -53115.3786 308.2329 -88296.2526 -52927.4177 309.2101 -12440.5886 -195.4271 454769.2825 -21.5153 -21.5904 SMD 49300 -10.4211 -12.5575 5.91433 0 0 -71.5168 PRESSURE: 49300 -11605.1 -117.888 352.142 -117.888 -12087.9 74.4655 342.994 95.6351 -13302.2 GPRESSURE: 49300 696.316 -178.814 470.429 -120.237 292.632 49.6624 360.359 21.7681 -1057.52 PRESSAVG: 49300 685.738 -77.534 137.43 -77.534 407.598 -90.4889 130.947 -75.7187 -1147.22 GPRESSAVG: 49300 686.682 -72.1962 128.642 -74.8029 408.403 -88.8688 144.838 -80.1832 -1152.79 ENERGY: 49300 6381.6980 12216.0072 5017.8475 246.8855 -113600.7613 1248.3335 2.0155 0.0000 35359.7139 -53128.2601 309.7998 -88487.9741 -52935.2838 309.5195 -12331.7362 -22.8581 455203.6033 -17.9596 -19.2344 SMD 49400 -10.2029 -12.544 5.71955 0 0 -58.053 PRESSURE: 49400 -11915.5 97.8988 40.3019 97.8988 -11851 -173.167 35.6198 -151.55 -13778.5 GPRESSURE: 49400 477.925 -90.7904 182.154 -116.083 401.339 -190.507 166.421 -146.053 -1452.57 PRESSAVG: 49400 658.477 -32.9098 150.727 -32.9098 542.737 53.9239 141.601 74.1148 -1132.55 GPRESSAVG: 49400 662.195 -42.9538 150.057 -39.2831 541.577 48.3776 147.908 73.2979 -1135.77 ENERGY: 49400 6483.6755 12241.9576 4989.8665 242.7436 -113429.8096 1278.8854 1.6787 0.0000 35173.5118 -53017.4905 308.1684 -88191.0022 -52832.5275 309.7825 -12514.9796 -191.1030 454914.6701 22.8891 22.6662 SMD 49500 -9.46702 -12.6617 5.07794 0 0 -13.5441 PRESSURE: 49500 -11957.7 229.135 -118.017 229.135 -11986.9 -125.791 -121.261 -105.531 -13631.9 GPRESSURE: 49500 345.958 -74.8212 122.524 66.4985 327.177 -229.519 77.3705 -100.173 -1215.56 PRESSAVG: 49500 669.863 -80.4567 127.342 -80.4567 583.257 -53.0194 124.065 -31.1769 -1170.52 GPRESSAVG: 49500 665.019 -69.3917 127.503 -89.0235 581.701 -37.8451 113.005 -26.9903 -1168.97 ENERGY: 49500 6391.7794 12159.6614 4972.4877 261.2797 -113402.2299 1166.0409 1.4884 0.0000 35468.7252 -52980.7673 310.7549 -88449.4924 -52789.3545 309.6399 -12525.5147 -180.8072 454951.3315 27.5319 25.9178 SMD 49600 -9.78196 -12.4289 5.18385 0 0 -20.9724 PRESSURE: 49600 -11957.9 79.0031 218.104 79.0031 -11915.7 100.313 208.709 115.301 -13662.7 GPRESSURE: 49600 547.237 26.8289 -44.3958 -59.4429 541.289 149.527 -144.144 200.704 -1433.45 PRESSAVG: 49600 612.204 -7.04912 105.393 -7.04912 527.685 -38.7111 98.7343 -19.477 -1150.39 GPRESSAVG: 49600 616.521 -1.74405 109.401 0.0242675 526.488 -51.2435 103.97 -28.5745 -1152.91 ENERGY: 49600 6388.2225 12227.2691 5006.0955 249.5472 -113621.4681 1321.7221 0.8827 0.0000 35488.5025 -52939.2266 310.9282 -88427.7291 -52742.8630 310.8608 -12512.0888 -114.9743 454960.2301 -3.4998 -3.2996 SMD 49700 -10.483 -12.4709 5.48878 0 0 -42.2281 PRESSURE: 49700 -11682.9 264.166 717.906 264.166 -11109 -154.082 708.838 -125.578 -13131.3 GPRESSURE: 49700 603.889 89.6781 456.198 9.82202 963.623 -61.1947 460.626 -112.729 -1326.4 PRESSAVG: 49700 623.078 -99.3822 87.0454 -99.3822 567.094 -38.8651 77.5079 -18.6495 -1252.96 GPRESSAVG: 49700 618.041 -102.115 91.4169 -97.539 567.817 -37.7084 75.1856 -22.1296 -1250.03 ENERGY: 49700 6447.2221 12247.6456 5034.3946 224.6436 -113578.4659 1327.2562 1.8530 0.0000 35335.7806 -52959.6700 309.5901 -88295.4506 -52775.4536 310.1280 -11974.3823 80.3720 455462.1792 -20.9307 -21.3914 SMD 49800 -10.4733 -12.5469 5.69992 0 0 -56.9675 PRESSURE: 49800 -11564.7 104.166 170.954 104.166 -11057.7 100.565 168.138 125.87 -12695.3 GPRESSURE: 49800 779.283 -75.4608 88.1466 195.824 1080.74 30.9981 90.524 175.869 -589.815 PRESSAVG: 49800 581.949 -74.8323 73.4648 -74.8323 547.453 24.7621 67.6212 51.6999 -1229.09 GPRESSAVG: 49800 579.65 -76.7208 74.91 -65.4449 556.833 24.6296 64.1118 62.3007 -1226.54 ENERGY: 49800 6360.8846 12201.3653 5066.8555 238.2511 -113882.1862 1593.3727 1.8115 0.0000 35445.0918 -52974.5537 310.5478 -88419.6455 -52785.6821 311.0073 -11772.5635 423.4016 454343.8184 -33.2288 -30.0184 SMD 49900 -10.2361 -12.5049 5.40085 0 0 -36.2573 PRESSURE: 49900 -11452 -97.8414 4.46333 -97.8414 -11603.1 -230.411 3.99844 -213.837 -13442.9 GPRESSURE: 49900 410.558 -274.27 28.7564 -226.709 362.775 -177.14 248.252 -94.2052 -1455.59 PRESSAVG: 49900 576.448 -45.9938 113.366 -45.9938 417.827 -49.4322 111.161 -27.1006 -986.517 GPRESSAVG: 49900 583.58 -36.0299 112.02 -57.696 405.962 -41.7225 114.465 -24.3713 -989.482 ENERGY: 49900 6395.6293 12235.8939 5011.7755 254.1936 -113290.7936 1017.3461 1.7894 0.0000 35254.4030 -53119.7630 308.8772 -88374.1659 -52928.7152 309.5127 -12166.0034 -227.4175 455694.4657 2.5861 0.0197 SMDTITLE: TS CURRENT_POSITION FORCE SMD 50000 -10.0145 -12.6758 5.6259 0 0 -51.9636 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 50000 -11663.4 -266.161 59.1333 -266.161 -12052.1 -413.9 54.8992 -392.29 -13284.1 GPRESSURE: 50000 325.04 -63.2001 70.2139 -60.8701 207.897 -187.839 170.353 -72.9768 -1171.2 PRESSAVG: 50000 590.597 -63.0823 148.411 -63.0823 472.015 -132.38 146.66 -114.86 -1093.78 GPRESSAVG: 50000 591.016 -70.0353 152.372 -52.5058 475.56 -138.898 148.235 -119.693 -1083.78 TIMING: 50000 CPU: 1161.62, 0.0232043/step Wall: 1161.62, 0.0232043/step, 38.3515 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 6459.3153 12214.5526 4998.0290 264.1976 -113384.4865 1037.6303 1.5337 0.0000 35307.2568 -53101.9711 309.3402 -88409.2279 -52910.4909 309.1587 -12333.1889 -212.7528 454533.7298 -10.3879 -5.7332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES SMD 50100 -10.1986 -12.792 5.77558 0 0 -62.4326 PRESSURE: 50100 -11905.4 -366.688 330.221 -366.688 -11387.1 -97.6544 326.747 -78.1758 -13296.5 GPRESSURE: 50100 427.373 5.4132 344.859 -23.4148 623.421 -129.647 170.34 -49.6875 -1087.44 PRESSAVG: 50100 542.278 -72.9828 117.512 -72.9828 422.435 -40.4657 115.482 -20.0153 -1048.88 GPRESSAVG: 50100 546.166 -60.9502 111.039 -76.8649 421.853 -44.0466 111.411 -14.3356 -1056.63 ENERGY: 50100 6439.7481 12209.7802 5011.4445 223.8515 -113287.9564 1058.7459 0.8923 0.0000 35276.2816 -53067.2124 309.0688 -88343.4939 -52881.1982 309.0474 -12196.3408 -12.2153 454127.9356 -28.0573 -29.5373 SMD 50200 -10.2503 -12.735 5.56908 0 0 -48.1548 PRESSURE: 50200 -11006.5 -474.77 77.4511 -474.77 -11186.4 20.9856 65.8974 39.1788 -13300.4 GPRESSURE: 50200 1144.37 -491.918 285.822 -368.816 1310.43 -156.904 24.2587 67.9634 -768.515 PRESSAVG: 50200 483.997 -40.3042 265.976 -40.3042 519.713 66.0042 261.979 83.5009 -1046.64 GPRESSAVG: 50200 479.017 -61.0705 264.206 -41.3137 519.858 63.3746 255.915 78.0016 -1049.18 ENERGY: 50200 6451.9197 12215.3018 4976.6759 240.3021 -113711.9884 1516.4710 1.2462 0.0000 35228.3241 -53081.7475 308.6487 -88310.0716 -52899.9119 308.8949 -11831.0892 562.0934 453255.3039 -14.3111 -16.7668 SMD 50300 -10.0931 -12.4388 4.88173 0 0 -0.467576 PRESSURE: 50300 -11534.7 -226.523 -61.9262 -226.523 -11686.7 73.7616 -74.6063 90.9392 -13181.7 GPRESSURE: 50300 453.417 45.0294 -49.7636 -18.5615 794.035 221.969 -213.843 82.15 -930.707 PRESSAVG: 50300 504.619 -82.0021 7.86254 -82.0021 579.955 16.4658 -3.06417 35.1174 -1034.48 GPRESSAVG: 50300 504.398 -78.8291 4.54123 -89.1111 585.748 26.0344 6.54731 41.4216 -1039.69 ENERGY: 50300 6426.9707 12263.1420 4999.3219 259.9272 -113285.5085 1094.2335 1.9656 0.0000 35188.3467 -53051.6009 308.2984 -88239.9476 -52866.7633 309.6018 -12134.3540 105.5814 453649.8617 16.6978 16.8191 SMD 50400 -10.2185 -12.1504 4.61378 0 -0 18.0801 PRESSURE: 50400 -12105.5 -467.001 436.087 -467.001 -11843.4 118.719 423.473 132.301 -12959.2 GPRESSURE: 50400 287.776 -303.474 273.792 -91.1122 334.766 118.77 157.478 140.683 -1107.33 PRESSAVG: 50400 553.922 -143.864 48.0737 -143.864 509.568 58.3451 35.6892 73.183 -993.631 GPRESSAVG: 50400 552.47 -138.932 46.0706 -129.016 503.709 62.9061 38.3877 70.0157 -992.121 ENERGY: 50400 6404.5973 12167.0569 4978.9198 250.6866 -113224.2684 1014.0222 0.9872 0.0000 35355.6746 -53052.3237 309.7644 -88407.9983 -52862.2187 309.5432 -12302.6961 -161.5950 454315.2113 23.2863 21.3525 SMD 50500 -10.4248 -12.7047 4.88596 0 0 -0.90028 PRESSURE: 50500 -12144.9 -214.906 -134.922 -214.906 -11451.8 325.036 -152.915 332.362 -13268.5 GPRESSURE: 50500 221.54 -119.7 -14.0085 -141.243 662.635 291.447 -301.124 291.931 -1053.02 PRESSAVG: 50500 432.404 -193.473 63.807 -193.473 605.099 55.2438 48.1852 66.0042 -903.511 GPRESSAVG: 50500 440.024 -201.676 74.3601 -203.058 608.129 55.4455 43.4718 53.4993 -897.72 ENERGY: 50500 6455.7255 12329.5410 5021.8724 246.3491 -113431.3551 1098.6288 1.4795 0.0000 35204.2364 -53073.5224 308.4376 -88277.7588 -52882.4028 309.2176 -12288.3962 -56.2828 453848.2957 44.6641 50.1444 SMD 50600 -10.0254 -12.9052 5.14904 0 0 -19.2488 PRESSURE: 50600 -11736.4 -482.128 66.0103 -482.128 -11564.7 -3.59382 53.7375 3.54467 -12800.2 GPRESSURE: 50600 817.813 -482.154 75.401 -255.69 847.782 -105.646 101.592 -46.5241 -583.855 PRESSAVG: 50600 530.028 -175.855 111.337 -175.855 545.265 90.3086 96.7958 94.6289 -1048.86 GPRESSAVG: 50600 529.612 -169.87 101.241 -166.598 545.744 76.7132 100.772 105.95 -1046.43 ENERGY: 50600 6385.6468 12231.6517 4998.8557 266.9282 -113693.5710 1303.5237 1.0961 0.0000 35451.9577 -53053.9110 310.6080 -88505.8687 -52861.7948 309.1758 -12033.7740 360.5800 453282.0115 8.8100 9.6411 SMD 50700 -10.0544 -12.5827 5.36716 0 0 -34.4728 PRESSURE: 50700 -11655.5 -247.803 244.455 -247.803 -12076.1 -29.5041 244.965 -14.564 -12938.6 GPRESSURE: 50700 486.772 -216.305 62.7534 -234.463 47.319 -182.432 99.7826 -24.3328 -909.387 PRESSAVG: 50700 615.506 -155.078 73.0926 -155.078 394.814 30.6579 67.2296 39.1544 -1093.79 GPRESSAVG: 50700 613.293 -151.57 74.8623 -155.772 391.393 44.1811 71.1023 46.3421 -1098.35 ENERGY: 50700 6496.3150 12195.6662 5044.1110 240.8324 -113131.0911 1004.5238 0.8747 0.0000 35086.9307 -53061.8373 307.4099 -88148.7680 -52873.9263 309.1795 -12223.4015 -125.0987 454846.6361 -27.8239 -31.2204 SMD 50800 -9.9983 -12.352 5.48079 0 0 -42.4372 PRESSURE: 50800 -11881 -352.474 192.681 -352.474 -11763.8 220.886 199.38 239.838 -13205.6 GPRESSURE: 50800 455.954 -211.875 232.857 -96.8048 494.646 115.361 208.912 53.0561 -1010.53 PRESSAVG: 50800 653.864 -118.331 128.333 -118.331 302.713 -27.8613 133.084 -11.2867 -1051.18 GPRESSAVG: 50800 653.9 -120.39 131.807 -124.307 299.883 -39.3798 128.29 -18.5597 -1043.91 ENERGY: 50800 6358.3586 12271.8149 5004.8187 256.3145 -113282.3776 1122.3686 1.2534 0.0000 35350.4929 -52916.9558 309.7190 -88267.4488 -52728.7945 309.0405 -12283.4619 -19.9751 454098.7744 -31.5341 -30.0422 SMD 50900 -9.95431 -12.4301 5.43378 0 0 -39.2401 PRESSURE: 50900 -12076 -122.396 -120.462 -122.396 -12308.9 -74.3514 -115.876 -54.7831 -13207.6 GPRESSURE: 50900 626.06 -174.057 201.844 -67.011 126.873 24.4151 230.196 -52.0758 -1091.66 PRESSAVG: 50900 743.653 -93.9867 155.532 -93.9867 316.641 73.007 159.993 92.6858 -1095.92 GPRESSAVG: 50900 742.739 -93.5284 159.075 -94.9017 326.57 74.4366 165.432 93.3636 -1097.19 ENERGY: 50900 6456.3710 12414.1817 5018.6660 232.0600 -113379.1874 1111.6680 1.0175 0.0000 35228.0295 -52917.1937 308.6461 -88145.2232 -52738.1533 309.2513 -12530.8308 -112.9094 454898.4600 -11.8757 -9.2940 SMD 51000 -10.3411 -12.5452 5.5064 0 0 -44.3552 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 51000 -11685.8 62.9685 309.578 62.9685 -11903.7 74.1638 319.161 87.3825 -13137.3 GPRESSURE: 51000 900.162 5.34906 154.009 77.6911 746.567 102.373 292.752 143.861 -1164.53 PRESSAVG: 51000 692.169 -68.3747 116.38 -68.3747 384.407 -36.965 124.476 -20.0569 -1033.28 GPRESSAVG: 51000 682.099 -60.9256 111.048 -72.4076 388.675 -35.9511 121.663 -20.5232 -1039.85 TIMING: 51000 CPU: 1184.79, 0.023174/step Wall: 1184.79, 0.023174/step, 38.295 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51000 6538.1892 12171.6962 5056.7941 234.3991 -113508.9566 1268.7522 0.9420 0.0000 35337.5681 -52900.6156 309.6058 -88238.1837 -52711.2453 310.6083 -12242.2507 160.7340 454796.4589 14.4313 10.3082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES SMD 51100 -11.0346 -12.8232 5.60615 0 0 -51.3552 PRESSURE: 51100 -11866.1 -87.7292 499.438 -87.7292 -12371.9 -78.7999 510.006 -64.961 -14233.2 GPRESSURE: 51100 245.449 -91.3295 123.784 21.1531 -75.4346 41.7089 183.209 43.2437 -1763.87 PRESSAVG: 51100 734.015 -84.0884 39.814 -84.0884 450.926 23.7669 49.9584 39.0303 -1170.81 GPRESSAVG: 51100 731.642 -77.8234 31.9507 -79.4671 445.08 18.117 56.3321 41.0829 -1172.45 ENERGY: 51100 6526.9348 12270.1653 5035.9882 240.5531 -113260.0440 963.8015 1.2237 0.0000 35298.6890 -52922.6884 309.2652 -88221.3773 -52733.0447 309.8705 -12823.7404 -531.2857 456316.7259 4.7099 1.4231 SMD 51200 -11.0133 -12.8658 5.66799 0 0 -55.7215 PRESSURE: 51200 -11330.4 -128.968 5.87126 -128.968 -11452.5 -258.226 8.27267 -241.34 -13313.6 GPRESSURE: 51200 826.42 3.92857 15.6897 36.7333 734.84 -139.852 149.172 -216.487 -1012.86 PRESSAVG: 51200 684.834 -60.9357 144.276 -60.9357 509.692 16.9886 149.076 33.3029 -1153.47 GPRESSAVG: 51200 689.364 -73.7796 153.229 -60.5373 506.467 25.9623 138.287 31.3345 -1147.66 ENERGY: 51200 6489.0116 12391.8679 4985.0617 256.4643 -113703.8514 1337.4384 1.1602 0.0000 35232.6055 -53010.2417 308.6862 -88242.8472 -52828.5390 309.9191 -12032.1626 182.8011 455180.2359 13.6837 16.0563 SMD 51300 -10.7415 -13.0812 5.7571 0 0 -61.982 PRESSURE: 51300 -12034.8 -643.368 312.771 -643.368 -11706 347.602 304.912 359.75 -13218.6 GPRESSURE: 51300 155.665 -388.913 143.488 -455.599 574.31 234.284 258.093 182.16 -1027.97 PRESSAVG: 51300 625.937 -238.619 52.2811 -238.619 470.575 5.13369 51.7455 18.3958 -1134.99 GPRESSAVG: 51300 625.706 -238.107 54.5282 -235.685 470.445 4.24545 56.7307 23.7748 -1137.2 ENERGY: 51300 6417.6022 12294.4609 5017.1488 243.4633 -113208.4953 1020.0656 1.0686 0.0000 35120.0713 -53094.6147 307.7002 -88214.6860 -52902.7851 309.4838 -12319.8025 -99.3304 455396.3789 -12.8243 -13.6827 SMD 51400 -10.8119 -12.972 5.49724 0 0 -43.9969 PRESSURE: 51400 -11566.1 -337.011 392.516 -337.011 -12027.6 184.341 386.105 195.952 -12912 GPRESSURE: 51400 556.672 -59.8652 380.359 -219.642 508.857 147.09 226.952 94.1353 -777.433 PRESSAVG: 51400 547.617 -175.285 175.586 -175.285 364.054 -17.1054 171.667 -4.46304 -969.744 GPRESSAVG: 51400 555.949 -173.075 179.762 -168.764 367.268 -26.801 167.714 -7.58067 -970.337 ENERGY: 51400 6413.1575 12301.3691 5031.9191 236.6038 -113425.8817 1154.1537 0.8591 0.0000 35081.7215 -53206.0979 307.3642 -88287.8195 -53023.2883 308.9100 -12168.5637 96.0321 454597.2109 -19.3577 -15.7066 SMD 51500 -10.9688 -12.9684 5.87621 0 0 -70.3967 PRESSURE: 51500 -11483.7 -415.632 134 -415.632 -12000.3 67.2841 130.489 81.2352 -13181.1 GPRESSURE: 51500 593.583 -117.217 86.8887 -154.363 516.839 -179.179 230.07 -70.0437 -1158.03 PRESSAVG: 51500 613.36 -185.791 192.882 -185.791 397.121 -14.7396 185.911 0.27445 -991.267 GPRESSAVG: 51500 611.005 -188.465 177.841 -200.066 398.962 -9.50397 192.491 -0.450145 -994.481 ENERGY: 51500 6400.5139 12205.4047 5044.4169 248.8499 -113463.0697 1159.7895 1.7263 0.0000 35063.1732 -53339.1953 307.2017 -88402.3685 -53159.3372 308.4238 -12221.6967 -15.8679 455048.3808 6.4050 5.1621 SMD 51600 -10.7795 -12.8726 5.47219 0 0 -42.3954 PRESSURE: 51600 -11608.4 -141.018 287.231 -141.018 -12190.1 -143.101 285.8 -126.58 -13426 GPRESSURE: 51600 595.384 -45.8091 199.601 -3.69983 317.658 -236.422 267.848 -280.438 -1331.92 PRESSAVG: 51600 641.801 -83.3733 51.9401 -83.3733 387.553 -67.8649 50.4531 -52.6974 -1064.69 GPRESSAVG: 51600 649.471 -89.6848 67.3767 -78.3592 385.838 -66.8317 49.9464 -49.5267 -1064.26 ENERGY: 51600 6469.8209 12271.7769 5052.3837 239.5951 -113435.4275 1185.4919 2.0282 0.0000 34934.9994 -53279.3314 306.0787 -88214.3308 -53100.1889 307.9483 -12408.1355 -139.6257 455516.0911 -11.7790 -9.6499 SMD 51700 -10.4941 -13.268 5.12984 0 0 -18.6787 PRESSURE: 51700 -11643.2 -135.142 325.77 -135.142 -11673 -138.38 321.354 -118.773 -12489.2 GPRESSURE: 51700 935.356 -161.287 288.848 -8.77339 793.803 -183.447 300.892 -170.59 -568.178 PRESSAVG: 51700 559.413 -116.44 67.6062 -116.44 518.832 -13.5723 64.1234 8.20202 -1024.62 GPRESSAVG: 51700 557.951 -115.604 54.6681 -110.619 517.315 -4.85185 67.6044 -3.07918 -1024.61 ENERGY: 51700 6424.4336 12146.6846 4995.2086 242.1611 -113724.9185 1414.0433 1.4155 0.0000 35098.7396 -53402.2322 307.5133 -88500.9718 -53217.4111 307.8330 -11935.1638 386.9938 454928.3710 17.8759 16.8859 SMD 51800 -10.7163 -13.3132 4.9571 0 0 -6.74651 PRESSURE: 51800 -11750.8 311.451 221.379 311.451 -12354.7 -108.979 217.006 -85.4159 -13841.6 GPRESSURE: 51800 681.963 86.7484 13.2997 20.2712 -26.7407 -42.037 210.102 -11.6221 -1843.29 PRESSAVG: 51800 657.667 -57.774 5.37125 -57.774 521.313 60.2213 2.03282 80.5633 -1150.77 GPRESSAVG: 51800 657.303 -59.18 7.65537 -62.8998 513.057 52.7147 -1.25272 91.548 -1150.98 ENERGY: 51800 6338.6281 12206.9599 5094.8352 243.1108 -113728.8708 1247.6927 1.3573 0.0000 35147.1251 -53449.1616 307.9373 -88596.2867 -53255.5356 308.4642 -12649.0725 -396.0211 454795.5186 9.4025 6.4618 SMD 51900 -11.1693 -12.7872 5.23619 0 0 -26.207 PRESSURE: 51900 -11724.8 13.5266 267.35 13.5266 -11475.3 -200.166 271.438 -172.827 -13156.3 GPRESSURE: 51900 687.196 -284.924 181.342 -132.376 753.336 -274.784 107.442 -115.751 -935.247 PRESSAVG: 51900 671.721 -80.1453 129.501 -80.1453 459.901 -54.8277 128.473 -29.5896 -1127.18 GPRESSAVG: 51900 665.288 -82.8435 129.705 -72.5788 461.08 -58.2222 126.636 -29.9671 -1124.37 ENERGY: 51900 6366.6472 12157.5746 5040.7517 243.4289 -113401.1939 952.7595 1.8296 0.0000 35153.6064 -53484.5959 307.9940 -88638.2023 -53296.2196 307.7804 -12118.8020 168.4283 455070.2834 1.4794 0.6673 SMD 52000 -10.8825 -12.6651 5.62568 0 0 -53.3377 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 52000 -10759.3 -612.929 131.01 -612.929 -11675 422.053 127.261 442.689 -12739 GPRESSURE: 52000 1181.65 -267.595 56.2547 -206.478 624.174 218.146 144.488 -39.9576 -591.585 PRESSAVG: 52000 576.687 -225.985 55.0453 -225.985 423.262 48.3608 55.6315 72.9229 -1024.84 GPRESSAVG: 52000 583.794 -218.658 61.1966 -231.014 426.72 49.5518 53.934 55.7417 -1019.16 TIMING: 52000 CPU: 1207.91, 0.0231175/step Wall: 1207.91, 0.0231175/step, 38.1953 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52000 6289.7834 12257.4617 5046.9259 233.4524 -113869.8178 1263.5895 1.4549 0.0000 35269.9590 -53507.1908 309.0134 -88777.1499 -53323.9895 308.5015 -11724.4454 404.7476 453258.6089 -8.2964 -2.8829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES SMD 52100 -10.5414 -13.0142 5.32473 0 0 -32.4973 PRESSURE: 52100 -11600.3 25.6505 44.3374 25.6505 -12210.4 186.09 38.1166 206.078 -13531.5 GPRESSURE: 52100 553.995 338.027 -2.41122 177.603 -167.703 135.547 97.2637 -25.3791 -1508.45 PRESSAVG: 52100 700.817 -209.721 137.941 -209.721 366.134 53.9767 133.651 75.3692 -1078.81 GPRESSAVG: 52100 696.154 -214.765 129.705 -207.149 368.67 50.747 140.913 90.6882 -1082.32 ENERGY: 52100 6438.1434 12210.7387 4986.9323 243.9748 -113326.4217 853.4230 1.6047 0.0000 35057.9586 -53533.6462 307.1560 -88591.6048 -53347.7162 308.6454 -12447.4047 -374.0524 453358.9612 -3.9539 -5.8313 SMD 52200 -9.8979 -13.5201 4.94509 0 0 -6.19001 PRESSURE: 52200 -11947.6 -164.009 12.3828 -164.009 -11932.7 424.551 11.4035 438.408 -13731.6 GPRESSURE: 52200 465.426 61.0766 23.5476 15.579 -105.177 -68.3554 162.506 55.2086 -1329.64 PRESSAVG: 52200 769.965 -123.386 71.7949 -123.386 403.743 -30.5982 68.3473 -11.9376 -1169.97 GPRESSAVG: 52200 769.34 -110.26 78.9658 -126.581 411.9 -28.4477 73.6952 -8.92827 -1173.39 ENERGY: 52200 6445.2541 12293.2799 5038.8723 268.8634 -113789.0711 1172.6676 1.0634 0.0000 35068.0586 -53501.0117 307.2445 -88569.0703 -53318.3710 308.5036 -12537.2895 -323.1298 453472.1102 1.2456 2.6171 LDB: ============= START OF LOAD BALANCING ============== 1256.98 LDB: ============== END OF LOAD BALANCING =============== 1256.98 SMD 52300 -9.85994 -13.1564 5.03803 0 0 -12.7167 PRESSURE: 52300 -11389.5 -258.117 89.3775 -258.117 -11794.3 -66.5986 89.7643 -55.9394 -13224.7 GPRESSURE: 52300 847.076 -207.354 134.429 -36.5309 749.829 -142.465 165.357 -167.547 -936.947 PRESSAVG: 52300 716.466 -91.8637 52.9248 -91.8637 450.844 -10.4428 53.2429 -0.415714 -1093.87 GPRESSAVG: 52300 714.296 -107.243 42.1759 -85.9144 450.442 -13.3806 53.8782 -11.15 -1086.98 ENERGY: 52300 6381.6698 12434.0369 5068.9496 235.8873 -113949.6979 1320.5469 0.5925 0.0000 34953.6184 -53554.3965 306.2419 -88508.0150 -53363.6787 307.1379 -12136.1428 219.9860 453504.3074 24.4802 25.9181 LDB: ============= START OF LOAD BALANCING ============== 1259.3 LDB: TIME 1259.3 LOAD: AVG 1.53723 MAX 1.59053 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25721 LDB: TIME 1259.3 LOAD: AVG 1.53723 MAX 1.59053 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25721 LDB: ============== END OF LOAD BALANCING =============== 1259.3 SMD 52400 -9.67406 -12.8668 5.29981 0 0 -30.9748 PRESSURE: 52400 -11893.6 -199.485 -320.173 -199.485 -12507.2 -95.6922 -327.126 -80.6634 -13633.8 GPRESSURE: 52400 581.055 -132.011 27.1325 -31.8195 245.813 35.7522 -67.9285 104.605 -1142.98 PRESSAVG: 52400 579.592 -138.985 53.8153 -138.985 411.378 -94.2487 49.4586 -83.1416 -1056.17 GPRESSAVG: 52400 584.002 -140.298 74.4735 -148.898 410.079 -84.1278 38.2447 -78.5762 -1061.3 ENERGY: 52400 6380.8624 12227.9711 5079.7677 218.9378 -113706.1824 1185.1363 1.1283 0.0000 35027.1278 -53585.2509 306.8859 -88612.3787 -53402.9357 307.3008 -12678.2245 -105.3711 454519.0811 -21.7342 -22.4072 SMD 52500 -9.84338 -12.6998 5.37106 0 0 -35.9945 PRESSURE: 52500 -11690.4 -633.861 394.561 -633.861 -12488.5 -318.567 380.908 -305.582 -13107.4 GPRESSURE: 52500 844.086 -411.306 371 -410.06 346.943 -66.417 174.667 -137.206 -931.714 PRESSAVG: 52500 672.152 -162.305 78.5316 -162.305 363.544 2.30781 66.9823 18.4502 -1050.78 GPRESSAVG: 52500 662.752 -158.38 77.7435 -152.851 368.451 6.18582 68.4503 17.987 -1055.46 ENERGY: 52500 6395.4393 12364.3878 5090.8309 254.1008 -113723.1938 1054.0558 1.0618 0.0000 35071.9197 -53491.3976 307.2783 -88563.3173 -53313.8154 308.1645 -12428.7510 86.4384 453645.3923 -5.0297 -8.0869 SMD 52600 -9.93588 -12.341 5.19739 0 0 -23.9975 PRESSURE: 52600 -12067.5 30.2895 176.28 30.2895 -12213.8 -32.899 173.319 -20.7149 -13193 GPRESSURE: 52600 220.882 -122.728 334.317 -74.5627 105.313 -101.758 249.306 -35.7297 -1279.59 PRESSAVG: 52600 756.876 -116.328 132.88 -116.328 352.116 -40.6653 127.09 -29.673 -1113.78 GPRESSAVG: 52600 755.606 -114.474 128.597 -131.264 344.006 -43.0347 127.458 -32.7604 -1110.68 ENERGY: 52600 6349.5719 12385.3772 5023.0383 252.8919 -113443.1366 998.8165 0.4228 0.0000 35043.0976 -53389.9204 307.0258 -88433.0180 -53209.4361 308.1472 -12491.4284 -317.7995 454283.8476 -1.5960 -3.6909 SMD 52700 -10.2241 -12.1361 5.23885 0 0 -26.9475 PRESSURE: 52700 -11238.3 -418.851 278.379 -418.851 -11514.5 -460.071 279.299 -448.257 -12991.5 GPRESSURE: 52700 925.586 -225.636 324.955 -393.731 804.411 -220.13 345.481 -169.923 -884.64 PRESSAVG: 52700 716.746 -189.412 84.4951 -189.412 347.082 -12.627 83.3936 0.327721 -1079.65 GPRESSAVG: 52700 726.268 -197.249 82.3488 -181.264 343.583 -21.8189 79.3757 11.3328 -1071.98 ENERGY: 52700 6311.2408 12251.2643 5027.9045 265.0704 -113643.7980 1302.6401 0.5142 0.0000 35137.8213 -53347.3424 307.8557 -88485.1637 -53163.2829 309.0571 -11914.7354 281.7856 454810.7856 -5.2755 -0.7097 SMD 52800 -10.2952 -12.211 5.55691 0 0 -49.1157 PRESSURE: 52800 -11614.3 -228.704 293.4 -228.704 -11314.8 -507.869 303.615 -495.723 -12945.5 GPRESSURE: 52800 760.611 34.0997 128.475 -187.743 967.787 -163.311 28.2034 -72.11 -959.762 PRESSAVG: 52800 748.543 -98.5067 168.914 -98.5067 374.225 -17.5354 177.477 -1.64651 -1076.21 GPRESSAVG: 52800 745.334 -89.2195 163.174 -95.9145 375.363 -25.6466 176.933 0.157324 -1084.91 ENERGY: 52800 6292.9116 12371.3460 5042.9465 241.2784 -113804.9046 1332.1590 1.0773 0.0000 35150.3716 -53372.8141 307.9657 -88523.1858 -53180.6436 308.3894 -11958.2271 256.2120 454305.5006 15.5201 11.9300 SMD 52900 -10.1909 -12.5993 5.5259 0 0 -47.0306 PRESSURE: 52900 -11912.9 -46.3159 61.9 -46.3159 -11908.3 -351.98 74.5699 -336.515 -13212.4 GPRESSURE: 52900 519.634 -124.167 -4.88074 -191.934 353.051 -71.7629 18.6948 -298.146 -1245.37 PRESSAVG: 52900 650.925 -104.467 61.0481 -104.467 395.123 34.7945 74.7643 47.3618 -1045.54 GPRESSAVG: 52900 654.004 -112.822 67.2808 -101.428 399.005 50.0373 75.1946 30.1351 -1043.37 ENERGY: 52900 6428.4540 12343.2884 5028.7468 261.6943 -113594.3635 1088.7356 1.2381 0.0000 35074.7037 -53367.5026 307.3027 -88442.2063 -53180.4230 308.3073 -12344.5439 -124.2269 455024.7483 0.1703 3.2122 SMD 53000 -10.1779 -12.7574 5.26581 0 0 -29.0292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 53000 -11284.5 -249.458 398.791 -249.458 -11376.5 -227.694 412.073 -221.261 -13017.1 GPRESSURE: 53000 1287.33 -53.1797 118.185 -450.246 799.748 42.0095 270.077 -175.65 -820.857 PRESSAVG: 53000 686.276 -101.858 82.9697 -101.858 661.386 -112.205 95.7192 -100.406 -1247.33 GPRESSAVG: 53000 681.678 -90.2381 78.2712 -100.596 666.84 -113.978 102.412 -96.8479 -1246.82 TIMING: 53000 CPU: 1231.08, 0.0231719/step Wall: 1231.08, 0.0231719/step, 38.2788 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 53000 6344.9555 12195.2522 5010.8417 230.8656 -113851.4648 1566.7133 1.2871 0.0000 35200.0678 -53301.4816 308.4011 -88501.5494 -53119.1984 308.3018 -11892.6890 422.0752 453487.8708 33.4442 33.8979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES SMD 53100 -10.416 -12.7103 5.6212 0 0 -53.7905 PRESSURE: 53100 -12247.5 -3.96258 -100.105 -3.96258 -11634.8 -381.256 -79.0353 -384.843 -13732.5 GPRESSURE: 53100 368.046 31.4562 -305.994 5.87529 737.801 -99.2818 -86.9721 -157.866 -1439.01 PRESSAVG: 53100 639.846 -78.6388 56.7175 -78.6388 653.277 -84.6089 71.1828 -80.8772 -1255.41 GPRESSAVG: 53100 645.568 -78.8291 54.4663 -86.9253 643.732 -88.6289 71.4006 -69.344 -1254.56 ENERGY: 53100 6442.9506 12423.1873 5068.4604 233.6862 -113495.3957 1021.3405 2.8467 0.0000 35084.2194 -53218.7047 307.3861 -88302.9241 -53033.8615 308.4559 -12538.2584 -111.0551 454332.4473 12.5719 11.5799 SMD 53200 -11.1756 -12.4867 5.66129 0 0 -56.6458 PRESSURE: 53200 -11435.2 -79.2746 2.95442 -79.2746 -11751.1 -40.1524 14.8578 -47.0364 -13581.8 GPRESSURE: 53200 1012.84 107.218 -105.949 -15.2154 935.421 123.163 61.6791 -38.3856 -1240.3 PRESSAVG: 53200 704.361 -64.1855 17.2597 -64.1855 740.053 51.2885 33.4786 47.18 -1334.4 GPRESSAVG: 53200 701.348 -57.5167 26.9592 -61.2577 743.202 58.9757 33.1584 33.2761 -1337.39 ENERGY: 53200 6409.0700 12361.8943 4992.0728 266.0967 -113644.7194 1210.8168 2.3865 0.0000 35161.4362 -53240.9461 308.0626 -88402.3823 -53060.6035 309.3439 -12256.0251 235.9865 454067.2184 36.6706 35.7197 SMD 53300 -10.6857 -12.5416 5.28819 0 0 -30.7921 PRESSURE: 53300 -11520.6 -42.3697 82.2754 -42.3697 -11363.7 -232.984 87.7578 -243.414 -13311 GPRESSURE: 53300 892.223 134.786 230.513 -177.812 923.857 -121.058 92.9947 -171.423 -1296.66 PRESSAVG: 53300 635.914 -79.595 114.952 -79.595 648.776 55.3561 121.77 48.2406 -1306.89 GPRESSAVG: 53300 632.516 -88.7389 105.951 -66.8585 650.57 49.1344 112.321 51.9915 -1299.26 ENERGY: 53300 6336.2422 12222.7206 5006.3491 216.8601 -113495.5084 1183.8513 0.5689 0.0000 35220.7132 -53308.2030 308.5820 -88528.9162 -53122.7666 309.2344 -12065.1012 173.1388 454664.8117 -7.3995 -5.3908 SMD 53400 -10.3339 -12.6429 5.04912 0 0 -14.2516 PRESSURE: 53400 -11619.2 -213.793 -68.7967 -213.793 -11557.6 -115.134 -67.3108 -107.638 -13219.2 GPRESSURE: 53400 885.754 -82.7864 -30.291 -224.215 598.97 -27.3914 142.901 -161.538 -1141.77 PRESSAVG: 53400 625.509 -76.805 96.211 -76.805 490.52 -15.5545 99.854 -16.4825 -1191.69 GPRESSAVG: 53400 629.121 -76.2853 98.3239 -82.446 477.917 -22.3579 99.4985 -17.7226 -1198.19 ENERGY: 53400 6360.9158 12342.4776 5062.7576 234.8684 -113099.5683 718.2747 0.2984 0.0000 35064.2248 -53315.7510 307.2109 -88379.9758 -53127.1859 308.2295 -12132.0020 114.3172 453718.7906 -25.2188 -30.3846 SMD 53500 -10.9709 -12.7055 5.43763 0 0 -41.3141 PRESSURE: 53500 -11661.1 -649.603 37.8362 -649.603 -11797.3 -514.424 45.7883 -507.599 -13216.5 GPRESSURE: 53500 475.612 -388.494 39.0579 -354.196 341.345 -371.996 315.806 -273.31 -1105.62 PRESSAVG: 53500 605.347 -59.9351 73.6125 -59.9351 572.429 -112.624 76.8521 -108.184 -1094.62 GPRESSAVG: 53500 605.919 -61.3553 73.33 -77.929 570.968 -98.9176 77.8132 -108.535 -1090.18 ENERGY: 53500 6454.6370 12161.4407 5000.3888 267.3380 -113307.4166 900.3570 0.4018 0.0000 35180.3043 -53342.5490 308.2279 -88522.8534 -53164.9699 308.2923 -12224.9522 -96.2223 453988.7768 27.7192 28.9022 SMD 53600 -10.9384 -13.2715 5.29095 0 0 -31.1923 PRESSURE: 53600 -11852 -6.80213 94.1388 -6.80213 -11905 191.616 104.098 206.213 -13871.1 GPRESSURE: 53600 86.1819 170.935 96.0746 50.9529 -13.6535 88.1527 293.848 167.827 -1841.1 PRESSAVG: 53600 618.987 -115.737 107.728 -115.737 603.011 -49.9576 117.236 -40.8023 -1108.59 GPRESSAVG: 53600 622.709 -121.268 110.771 -112.105 609.285 -52.8072 121.178 -34.1755 -1116.25 ENERGY: 53600 6389.1956 12305.4548 5013.6985 264.4724 -113319.5366 814.9846 0.8440 0.0000 35197.8964 -53332.9902 308.3821 -88530.8866 -53143.5352 308.4547 -12542.6943 -589.5250 454296.0253 37.8024 38.5813 SMD 53700 -10.2768 -13.5892 4.95409 0 0 -7.85707 PRESSURE: 53700 -11201.3 -128.628 171.406 -128.628 -11242.2 -223.488 185.177 -222.528 -13218.2 GPRESSURE: 53700 804.868 -91.2135 108.537 -60.4112 750.901 -138.16 284.761 -230.737 -950.153 PRESSAVG: 53700 728.285 -46.7521 112.917 -46.7521 706.151 -41.7551 125.669 -37.0087 -1369.01 GPRESSAVG: 53700 725.827 -44.275 103.504 -42.3617 712.077 -54.8978 125.584 -34.3101 -1361.08 ENERGY: 53700 6398.7571 12204.1625 5003.0681 249.9746 -113450.3877 973.5181 0.7473 0.0000 35323.1007 -53297.0593 309.4790 -88620.1600 -53109.4025 309.0937 -11887.2524 201.8720 453566.7494 21.8075 25.6096 SMD 53800 -10.57 -13.366 5.18445 0 0 -23.9318 PRESSURE: 53800 -11847.3 -329.733 -172.657 -329.733 -11086 -258.585 -162.051 -252.417 -13737.9 GPRESSURE: 53800 584.526 -369.97 -200.871 -465.155 678.097 -149.019 73.3067 -114.201 -1454.59 PRESSAVG: 53800 526.188 -137.701 93.7822 -137.701 661.961 8.90509 105.677 12.3832 -1305.81 GPRESSAVG: 53800 531.118 -138.327 102.05 -137.291 661.252 20.4513 113.232 6.79686 -1305.39 ENERGY: 53800 6390.3272 12186.8585 5027.8279 275.7982 -113602.6643 1054.6015 1.1265 0.0000 35299.1499 -53366.9746 309.2692 -88666.1245 -53177.7202 308.4564 -12223.7485 -63.9886 453110.9454 -39.2215 -37.6744 SMD 53900 -11.137 -12.9734 5.35004 0 0 -35.5066 PRESSURE: 53900 -11701.5 -267.15 -25.0731 -267.15 -10983.9 -217.96 -24.4027 -208.26 -13320.8 GPRESSURE: 53900 851.328 -211.588 -10.8024 -280.645 1005.13 -74.7888 2.48717 -42.7351 -997.805 PRESSAVG: 53900 612.365 -171.25 32.6945 -171.25 625.443 -15.1658 38.0997 -9.57297 -1283.91 GPRESSAVG: 53900 611.954 -174.474 37.3435 -172.628 628.946 -14.1936 30.7153 -1.40553 -1282.84 ENERGY: 53900 6400.7601 12322.7113 5042.9617 253.3916 -113403.1713 1108.9983 1.4258 0.0000 34954.7975 -53318.1249 306.2522 -88272.9224 -53130.6396 308.7196 -12002.1030 286.2166 452866.8613 -15.3684 -13.9812 SMD 54000 -11.1153 -12.9229 5.23253 0 0 -27.4115 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 54000 -11822.7 -26.9102 250.312 -26.9102 -12080.8 -525.819 252.871 -527.268 -13655.2 GPRESSURE: 54000 656.304 -44.9143 35.0728 -34.074 571.548 -246.473 102.256 -161.276 -1419.16 PRESSAVG: 54000 508.167 -180.342 104.806 -180.342 644.712 -86.5872 105.199 -81.2202 -1090.8 GPRESSAVG: 54000 496.897 -178.228 97.9429 -179.798 650.905 -92.4274 99.9368 -85.1518 -1100.11 TIMING: 54000 CPU: 1254.26, 0.0231758/step Wall: 1254.26, 0.0231758/step, 38.2787 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54000 6293.3024 12321.5302 5013.4249 253.9759 -113594.0842 1077.9659 0.2327 0.0000 35161.6358 -53472.0165 308.0644 -88633.6523 -53283.6863 307.9548 -12519.5620 -63.7686 453520.6462 20.6943 15.8969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES SMD 54100 -10.5762 -13.0319 5.3238 0 0 -33.8221 PRESSURE: 54100 -11461.1 10.4304 7.07776 10.4304 -11809.9 126.748 17.3491 126.502 -13296 GPRESSURE: 54100 860.394 -83.8182 43.306 114.501 665.226 278.907 40.8545 36.2647 -1128.53 PRESSAVG: 54100 613.519 5.69621 128.556 5.69621 491.825 -110.6 135.55 -110.614 -1100.57 GPRESSAVG: 54100 618.501 10.7948 130.944 9.89946 482.346 -108.304 139.486 -106.329 -1095.28 ENERGY: 54100 6402.2681 12213.7815 5023.9589 246.5953 -113507.7280 1136.7809 0.9230 0.0000 34944.6863 -53538.7340 306.1636 -88483.4203 -53360.2181 308.0791 -12189.0071 132.3637 453629.4347 1.5910 1.8562 SMD 54200 -10.3313 -13.0638 5.30769 0 0 -32.7723 PRESSURE: 54200 -11496.4 -97.4419 371.874 -97.4419 -11619.2 -62.6621 386.26 -69.2324 -12868.1 GPRESSURE: 54200 1149.91 -222.355 317.645 -69.7718 801.886 -63.1985 364.599 -94.1568 -740.538 PRESSAVG: 54200 686.749 63.3528 61.84 63.3528 494.432 -95.2145 76.2613 -98.2304 -1224.58 GPRESSAVG: 54200 698.856 62.3809 65.6751 56.9585 493.561 -91.7077 76.5114 -109.54 -1222.82 ENERGY: 54200 6466.3305 12200.1796 4971.8212 277.8538 -114017.9566 1441.3584 1.7097 0.0000 35176.9694 -53481.7339 308.1987 -88658.7033 -53302.6358 307.3814 -11994.5558 403.7538 452759.9904 -14.4664 -10.1336 SMD 54300 -10.5574 -12.8099 5.64174 0 0 -56.0518 PRESSURE: 54300 -11912.6 178.79 387.818 178.79 -11715.6 141.028 405.302 126.434 -12864.5 GPRESSURE: 54300 490.821 22.974 397.364 0.696374 785.37 78.698 330.354 26.8051 -603.996 PRESSAVG: 54300 661.168 -6.69854 97.4305 -6.69854 483.315 -58.1089 113.642 -68.2117 -1106.6 GPRESSAVG: 54300 646.463 -11.5078 93.9668 -5.67405 488.768 -66.78 113.262 -55.5221 -1105.87 ENERGY: 54300 6416.5062 12268.8878 5027.9940 269.5691 -113497.5248 1139.6551 1.7427 0.0000 34873.2645 -53499.9054 305.5379 -88373.1699 -53322.9295 308.1491 -12164.2309 224.0651 454088.0708 12.6275 9.7863 SMD 54400 -10.31 -12.7451 5.58064 0 0 -51.876 PRESSURE: 54400 -11747.9 -62.6607 -184.033 -62.6607 -11795.5 -98.3288 -171.943 -100.493 -13214.4 GPRESSURE: 54400 820.269 -118.441 -19.9631 -218.295 553.727 -163.838 -26.7701 -34.9687 -1199.77 PRESSAVG: 54400 602.123 21.5443 79.8006 21.5443 587.793 -70.1702 95.7151 -77.2006 -1098.98 GPRESSAVG: 54400 601.951 26.9112 76.4729 13.4856 582.637 -66.7765 99.3377 -86.6789 -1101.89 ENERGY: 54400 6434.3073 12236.6256 5016.1131 243.1325 -113584.2958 1157.8800 1.5351 0.0000 35044.2412 -53450.4610 307.0358 -88494.7022 -53262.2552 307.9114 -12252.6149 58.0737 453650.5825 30.3116 27.5646 SMD 54500 -10.1711 -12.7211 5.02583 0 0 -13.398 PRESSURE: 54500 -11248.5 -376.122 -332.005 -376.122 -11813.1 415.322 -315.832 420.668 -13427.4 GPRESSURE: 54500 827.022 -129.055 -172.183 -133.122 528.703 257.043 -218.742 265.063 -1178.14 PRESSAVG: 54500 705.724 3.53232 -3.36818 3.53232 523.83 36.0064 12.2996 34.2552 -1186.35 GPRESSAVG: 54500 709.1 -3.91911 3.74058 27.0121 520.871 29.551 9.20659 33.6648 -1180.83 ENERGY: 54500 6215.6530 12363.3585 5074.0379 243.0710 -113714.9790 1110.8271 2.3333 0.0000 35261.3925 -53444.3055 308.9384 -88705.6981 -53253.4978 307.5577 -12162.9697 59.1935 453980.4103 14.4025 16.3804 SMD 54600 -10.5783 -12.7274 5.14529 0 0 -21.7668 PRESSURE: 54600 -11563.9 4.94561 -100.95 4.94561 -11748 20.9771 -89.8893 36.7282 -13641.2 GPRESSURE: 54600 653.178 169.482 -74.0201 150.807 714.688 124.109 99.7319 -43.2576 -1249.41 PRESSAVG: 54600 694.032 23.5007 -109.346 23.5007 573.348 -11.5855 -95.0219 1.01982 -1247.52 GPRESSAVG: 54600 694.356 26.2474 -106.081 14.4001 580.035 4.08224 -91.6691 -4.10104 -1253.14 ENERGY: 54600 6328.2516 12252.6833 5085.4331 251.9520 -113791.9239 1178.9220 2.6401 0.0000 35228.9489 -53463.0929 308.6541 -88692.0418 -53268.8622 308.3850 -12317.6930 39.4843 454336.7297 6.6197 7.0855 SMD 54700 -10.5334 -13.0698 5.29136 0 0 -31.9851 PRESSURE: 54700 -11550.6 -82.2613 -208.781 -82.2613 -11584.1 -0.130821 -199.404 15.5095 -12953.2 GPRESSURE: 54700 712.923 232.016 9.01471 129.316 704.471 -59.1762 -5.44143 -48.7665 -724.909 PRESSAVG: 54700 583.978 46.0317 -102.984 46.0317 621.317 -49.4479 -93.0892 -33.2467 -1169.43 GPRESSAVG: 54700 584.695 49.3425 -109.938 43.2759 622.651 -54.6292 -101.36 -23.2513 -1167.5 ENERGY: 54700 6365.6024 12276.9777 5049.2862 236.1224 -113812.0306 1187.4768 1.7727 0.0000 35248.1946 -53446.5979 308.8228 -88694.7925 -53263.3702 308.2315 -12029.2914 230.8284 454004.9383 11.9549 13.2835 SMD 54800 -10.5204 -13.484 5.23019 0 0 -27.8046 PRESSURE: 54800 -12050.3 -118.845 -251.358 -118.845 -11767.7 346.743 -240.202 354.914 -13534.2 GPRESSURE: 54800 394.705 21.9118 -72.5245 23.3476 227.652 327.818 -76.2729 417.47 -1391.49 PRESSAVG: 54800 576.37 -59.5363 -48.9463 -59.5363 631.676 -16.936 -39.3329 -3.38602 -1186.22 GPRESSAVG: 54800 581.71 -65.0517 -54.9174 -61.2242 622.966 -19.2991 -33.4405 -1.0502 -1184.46 ENERGY: 54800 6419.3098 12193.1162 4986.3741 259.0382 -113692.0376 906.8556 1.6774 0.0000 35390.3895 -53535.2769 310.0686 -88925.6663 -53349.5524 307.9454 -12450.7240 -256.3767 454434.2834 7.2761 6.7382 SMD 54900 -10.5825 -13.267 5.38215 0 0 -38.4326 PRESSURE: 54900 -12022.4 -203.704 24.5933 -203.704 -11974.6 -100.119 27.1345 -94.0077 -13508.5 GPRESSURE: 54900 538.32 -270.01 197.22 -175.276 349.122 -196.272 186.454 -55.83 -1290.45 PRESSAVG: 54900 658.691 45.9908 -20.6797 45.9908 537.229 15.0044 -17.3147 19.7648 -1160.47 GPRESSAVG: 54900 654.424 48.6377 -19.5074 35.9803 539.385 14.4108 -14.9138 13.7156 -1159.18 ENERGY: 54900 6465.7051 12296.0872 5080.4127 252.4965 -113849.0441 1114.1607 1.3576 0.0000 35051.1652 -53587.6591 307.0965 -88638.8243 -53407.7068 308.9988 -12501.8387 -134.3356 453936.1881 11.8183 11.5427 SMD 55000 -10.1821 -12.9708 5.40699 0 0 -40.228 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 55000 -11893.1 -13.2679 26.82 -13.2679 -11637.1 34.4479 28.534 51.4199 -12908.6 GPRESSURE: 55000 473.146 51.8869 -94.1291 85.6521 448.605 49.9528 120.199 34.0722 -721.591 PRESSAVG: 55000 555.344 36.1012 74.6289 36.1012 547.558 -18.1493 75.3177 -6.42295 -1003.47 GPRESSAVG: 55000 558.344 30.5371 83.0637 34.3012 549.495 -12.1205 70.1039 -11.3897 -1008.07 TIMING: 55000 CPU: 1277.57, 0.0233168/step Wall: 1277.57, 0.0233168/step, 38.505 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55000 6372.7892 12283.2731 5084.3714 246.1221 -113583.3194 1012.3235 2.0173 0.0000 34924.1475 -53658.2753 305.9837 -88582.4229 -53467.4530 307.9087 -12146.2747 66.7203 453632.8012 33.1440 33.2549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES SMD 55100 -10.0372 -12.7506 5.63381 0 0 -56.0562 PRESSURE: 55100 -12090.4 -218.352 304.754 -218.352 -12632.6 -282.314 310.566 -261.943 -13435.7 GPRESSURE: 55100 398.177 -242.683 297.088 -91.5911 -31.2204 36.5249 260.988 -142.213 -1188.11 PRESSAVG: 55100 545.398 59.0141 33.5938 59.0141 554.892 7.77851 38.7808 28.2366 -1012.44 GPRESSAVG: 55100 538.521 65.5057 26.9179 76.1933 558.216 8.02405 39.5677 28.4369 -1007.22 ENERGY: 55100 6500.9859 12273.8868 5092.9247 258.3941 -113889.2045 1187.3906 2.5227 0.0000 34835.3010 -53737.7987 305.2052 -88573.0997 -53552.4721 307.5328 -12719.5536 -273.7163 453697.8634 29.2846 29.8386 SMD 55200 -9.87222 -12.3818 5.4155 0 0 -40.9577 PRESSURE: 55200 -11496.3 131.243 256.543 131.243 -11851.3 -179.426 266.914 -168.584 -13296.8 GPRESSURE: 55200 1026.05 -40.5546 85.2178 37.5193 899.972 -19.6707 200.371 -108.182 -901.519 PRESSAVG: 55200 609.789 28.8184 9.3665 28.8184 506.041 -0.661764 16.8501 15.0433 -1175.16 GPRESSAVG: 55200 613.101 43.9965 12.1328 29.2596 505.674 -4.27414 21.6763 22.94 -1181.39 ENERGY: 55200 6422.7863 12247.1852 5017.4976 248.1909 -114053.5918 1346.0501 1.6409 0.0000 35027.1450 -53743.0959 306.8861 -88770.2409 -53565.3309 306.9160 -12214.8060 341.5023 453002.1521 -19.7755 -20.8727 SMD 55300 -9.71783 -12.5744 5.39151 0 0 -39.3607 PRESSURE: 55300 -12433.3 302.605 471.841 302.605 -12509.6 -247.872 489.367 -229.222 -13972.9 GPRESSURE: 55300 -115.822 158.018 439.962 184.023 -38.6405 -48.0764 192.572 -115.433 -1959.86 PRESSAVG: 55300 486.966 109.501 207.948 109.501 549.171 32.7127 221.787 46.7035 -1012.41 GPRESSAVG: 55300 478.932 101.005 201.906 101.1 543.611 26.7943 226.817 47.9711 -1016.68 ENERGY: 55300 6391.1070 12203.2383 5009.7975 267.1187 -113548.1834 871.1030 2.0787 0.0000 35099.3484 -53704.3918 307.5187 -88803.7402 -53512.0841 307.6991 -12971.9362 -704.7741 454707.0626 7.9076 1.9533 SMD 55400 -9.94891 -12.827 5.45317 0 0 -43.7144 PRESSURE: 55400 -11769.5 -238.979 283.176 -238.979 -11744.9 -109.693 294.176 -87.3335 -13030.9 GPRESSURE: 55400 435.451 28.929 270.63 -29.6386 590.266 19.2033 206.082 0.476758 -990.816 PRESSAVG: 55400 474.298 -29.1128 173.156 -29.1128 568.393 70.0889 187.759 92.5865 -1081.9 GPRESSAVG: 55400 479.588 -48.2036 184.695 -4.08982 571.453 76.0618 178.826 101.204 -1075.97 ENERGY: 55400 6454.1372 12319.1890 5010.6295 261.5936 -113725.0148 1211.1167 1.7554 0.0000 34944.7036 -53521.8899 306.1638 -88466.5934 -53336.8659 307.2962 -12181.7612 11.6338 454452.7515 -13.0702 -8.3103 SMD 55500 -9.75774 -12.9037 5.39399 0 0 -39.6715 PRESSURE: 55500 -11616.5 -221.469 24.828 -221.469 -11431.4 47.8516 31.8507 70.3722 -12929.7 GPRESSURE: 55500 349.957 69.4228 197.747 -41.0616 878.558 8.67917 79.3156 -29.6112 -899.194 PRESSAVG: 55500 534.723 -74.3125 242.679 -74.3125 637.154 68.2827 250.841 88.6193 -1145.68 GPRESSAVG: 55500 533.715 -64.777 241.048 -95.7643 631.555 72.4626 250.225 70.4465 -1144.22 ENERGY: 55500 6408.0710 12306.0626 5084.8980 259.3114 -113826.4255 1340.6203 1.5473 0.0000 34919.1807 -53506.7341 305.9401 -88425.9148 -53320.2849 307.4997 -11992.5352 109.7736 453854.7443 8.7335 7.0161 SMD 55600 -9.87087 -12.5246 5.11216 0 0 -20.1601 PRESSURE: 55600 -11794.9 -128.359 -182.915 -128.359 -11305.2 245.038 -165.956 263.526 -12518.9 GPRESSURE: 55600 665.065 182.429 -85.2932 47.3603 1105.02 169.731 50.4168 249.387 -383.302 PRESSAVG: 55600 459.926 -21.4105 26.3768 -21.4105 594.324 32.612 41.2196 55.5185 -1182.72 GPRESSAVG: 55600 457.069 -16.9464 27.1928 -20.061 602.253 24.7968 51.5804 63.2288 -1178.1 ENERGY: 55600 6392.4458 12174.6956 5055.2273 258.9851 -114103.5413 1551.7948 2.4117 0.0000 35175.3187 -53492.6622 308.1843 -88667.9809 -53314.4761 307.3888 -11872.9972 462.2596 453616.2169 -42.8229 -39.5924 SMD 55700 -10.4969 -12.2484 5.23049 0 0 -28.4507 PRESSURE: 55700 -11843.8 15.2573 118.067 15.2573 -11731 -164.374 132.846 -147.691 -13232.7 GPRESSURE: 55700 418.149 -130.59 -101.159 63.8577 632.847 25.6767 172.726 32.8743 -1293.83 PRESSAVG: 55700 479.654 22.1063 78.0031 22.1063 642.209 115.207 94.1873 130.533 -1114.78 GPRESSAVG: 55700 483.033 27.151 82.916 20.1887 644.643 107.732 89.4101 137.24 -1119.53 ENERGY: 55700 6428.4736 12351.5898 5061.4764 279.6850 -113587.7786 1189.6827 2.1233 0.0000 34821.4650 -53453.2827 305.0840 -88274.7478 -53274.7802 308.2335 -12269.1708 -80.9454 455024.2888 2.3602 2.7147 SMD 55800 -10.8859 -12.8143 5.56903 0 0 -52.0418 PRESSURE: 55800 -11437.7 352.704 391.493 352.704 -12268.4 -68.3281 406.905 -47.1691 -13332.8 GPRESSURE: 55800 691.991 345.309 298.639 272.314 388.317 54.6036 153.389 -191.866 -1184.95 PRESSAVG: 55800 477.53 -58.5946 141.868 -58.5946 617.321 -15.1689 156.074 4.68493 -1114.69 GPRESSAVG: 55800 486.73 -63.6829 126.501 -59.3419 613.09 -11.7729 158.904 -1.39889 -1117.02 ENERGY: 55800 6389.0553 12238.6339 4997.1690 237.5527 -113752.2860 1286.0457 2.2112 0.0000 35208.1357 -53393.4824 308.4718 -88601.6182 -53198.7628 308.5433 -12346.3098 -34.8792 454948.9087 -6.6139 -5.7330 SMD 55900 -10.6801 -13.4934 5.64451 0 0 -57.3553 PRESSURE: 55900 -11810 -96.1754 -70.5444 -96.1754 -12168.3 128.009 -58.4844 155.822 -13541.5 GPRESSURE: 55900 426.861 -9.56121 -47.2269 -65.5568 385.554 -14.9798 -67.594 171.263 -1325.3 PRESSAVG: 55900 597.653 -3.21926 166.355 -3.21926 491.432 65.7145 179.957 91.2245 -1134.42 GPRESSAVG: 55900 597.593 0.981926 170.388 -4.78211 484.024 71.9375 171.209 85.1289 -1131.78 ENERGY: 55900 6398.3835 12416.8628 5028.4519 272.3282 -113996.7073 1312.1468 2.5288 0.0000 35173.8298 -53392.1756 308.1712 -88566.0054 -53205.9585 308.6984 -12506.5938 -170.9602 455210.7674 -15.1103 -16.7208 SMD 56000 -10.5783 -13.2197 5.20452 0 0 -26.8553 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 56000 -11361.7 8.13202 -27.5018 8.13202 -12018.1 -264.761 -14.8495 -230.294 -12772.6 GPRESSURE: 56000 750.522 2.94534 -76.5078 -40.8521 346.267 -256.628 -137.771 -95.8037 -638.527 PRESSAVG: 56000 553.52 -61.6491 159.808 -61.6491 424.053 70.2642 171.05 102.793 -936.82 GPRESSAVG: 56000 551.956 -58.4945 162.125 -56.2671 424.997 65.0756 179.6 116.027 -938.731 TIMING: 56000 CPU: 1300.87, 0.0232982/step Wall: 1300.87, 0.0232982/step, 38.468 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56000 6349.0871 12167.4140 5027.1785 250.2078 -113510.5256 1094.5341 3.9669 0.0000 35203.3291 -53414.8080 308.4297 -88618.1371 -53223.6715 308.4939 -12050.8080 152.7542 455741.1519 13.5842 12.7406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES SMD 56100 -10.6597 -13.0473 5.42133 0 0 -41.9884 PRESSURE: 56100 -11977 85.5951 469.938 85.5951 -11940.6 189.414 482.904 213.927 -13222.8 GPRESSURE: 56100 526.953 -9.90109 227.848 0.325092 326.84 226.273 295.631 70.8375 -1150.41 PRESSAVG: 56100 557.092 6.29985 103.2 6.29985 516.583 10.9467 113.228 41.4762 -1033.21 GPRESSAVG: 56100 558.003 -2.99463 101.288 4.56586 517.515 11.7116 118.312 33.8316 -1040.84 ENERGY: 56100 6453.0496 12207.3492 5063.5205 241.1263 -113652.9018 1209.1670 3.2203 0.0000 35075.5184 -53399.9505 307.3099 -88475.4689 -53217.2507 308.0589 -12380.1311 -98.8706 454486.4615 13.4896 11.5603 SMD 56200 -10.7614 -13.0876 6.09412 0 0 -88.8025 PRESSURE: 56200 -11643.4 -164.493 374.736 -164.493 -11931.4 -226.903 386.066 -205.297 -12688.1 GPRESSURE: 56200 1034.16 -33.5519 332.33 -170.039 429.529 -99.9537 213.212 -288.933 -716.025 PRESSAVG: 56200 690.009 -99.8488 158.792 -99.8488 449.747 13.5695 170.736 37.1761 -1104.92 GPRESSAVG: 56200 686.34 -94.1965 162.609 -103.847 451.631 15.1614 159.465 33.3852 -1099.64 ENERGY: 56200 6443.2287 12249.9488 5060.8310 241.5266 -113696.2482 1285.7922 3.2978 0.0000 35097.8675 -53313.7557 307.5057 -88411.6231 -53127.4042 307.7034 -12087.6129 249.2217 454221.4093 11.6124 12.7780 LDB: ============= START OF LOAD BALANCING ============== 1349.98 LDB: ============== END OF LOAD BALANCING =============== 1349.98 SMD 56300 -10.8124 -12.841 5.79919 0 0 -68.3803 PRESSURE: 56300 -12084.2 -38.7009 154.582 -38.7009 -12090.2 -293.769 174.285 -273.906 -13359.2 GPRESSURE: 56300 536.509 -22.4531 186.834 -130.068 242.634 -241.546 119.641 -352.234 -1463.17 PRESSAVG: 56300 640.564 -93.5031 211.559 -93.5031 444.755 24.1138 225.668 45.165 -1101.46 GPRESSAVG: 56300 633.674 -99.8635 207.426 -87.8996 445.363 31.5803 230.461 50.3142 -1094.68 ENERGY: 56300 6491.4599 12223.0459 5125.5833 240.5238 -113462.5672 973.2465 3.6861 0.0000 35160.7699 -53244.2517 308.0568 -88405.0216 -53063.4066 309.2969 -12511.1789 -228.0094 455587.8887 -5.3788 -5.2142 LDB: ============= START OF LOAD BALANCING ============== 1352.32 LDB: TIME 1352.32 LOAD: AVG 1.52936 MAX 1.58442 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25208 LDB: TIME 1352.32 LOAD: AVG 1.52936 MAX 1.58442 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25208 LDB: ============== END OF LOAD BALANCING =============== 1352.32 SMD 56400 -10.5726 -13.3248 5.58331 0 0 -53.4508 PRESSURE: 56400 -12099.2 -385.178 459.597 -385.178 -12027.3 -162.521 486.342 -152.537 -13420.9 GPRESSURE: 56400 313.754 -235.684 293.462 -265.97 51.3617 -51.7598 240.47 -194.43 -1416.4 PRESSAVG: 56400 585.462 -62.8901 178.284 -62.8901 432.998 -53.0935 200.753 -38.2547 -1083.84 GPRESSAVG: 56400 588.614 -62.5162 171.34 -58.1849 432.75 -58.8117 194.892 -38.6599 -1084.33 ENERGY: 56400 6524.8169 12288.9341 5023.4150 247.2157 -113555.6918 1114.7589 4.8965 0.0000 35005.4851 -53346.1695 306.6963 -88351.6547 -53163.8553 308.4943 -12515.7957 -350.4288 455634.8173 -21.7919 -20.9901 SMD 56500 -10.8802 -12.9157 5.79305 0 0 -68.0927 PRESSURE: 56500 -11975.6 -38.2114 659.026 -38.2114 -11314.1 -131.489 681.447 -126.926 -13628.1 GPRESSURE: 56500 841.532 -226.092 321.148 -129.799 732.067 -72.9788 285.945 -176.213 -1517.52 PRESSAVG: 56500 671.072 -28.9093 77.8285 -28.9093 411.339 -119.95 103.745 -112.855 -1074.94 GPRESSAVG: 56500 671.843 -26.8054 86.1576 -44.4604 410.723 -117.932 105.41 -120.48 -1073.72 ENERGY: 56500 6302.0280 12258.3698 5007.0689 254.6187 -113520.7886 977.1523 3.9499 0.0000 35254.2550 -53463.3461 308.8759 -88717.6011 -53274.1895 308.0917 -12305.9460 18.6938 454633.2245 2.4911 2.9499 SMD 56600 -10.6807 -12.7344 5.6989 0 0 -61.6206 PRESSURE: 56600 -11647.7 -209.189 126.044 -209.189 -12542.1 -235.905 142.466 -226.518 -13784.3 GPRESSURE: 56600 715.332 18.1391 -109.642 17.6581 170.028 -275.698 97.4511 -201.443 -1634.21 PRESSAVG: 56600 717.79 -49.6811 79.1327 -49.6811 461.413 -134.235 97.3463 -129.582 -1149.49 GPRESSAVG: 56600 713.178 -42.753 76.8316 -47.4097 472.328 -135.788 104.181 -126.449 -1156.46 ENERGY: 56600 6507.5263 12176.2708 4998.2747 223.0342 -113757.8780 1158.3610 1.9138 0.0000 35235.4627 -53457.0345 308.7112 -88692.4972 -53271.7975 307.7953 -12658.0138 -249.6178 454565.2769 9.9029 9.6817 SMD 56700 -10.4818 -12.7771 5.72879 0 0 -63.7669 PRESSURE: 56700 -11621 -245.398 314.004 -245.398 -12102.3 91.4892 334.779 101.581 -13721.7 GPRESSURE: 56700 755.49 -59.829 283.547 -141.617 682.221 31.0728 131.155 16.2096 -1344.65 PRESSAVG: 56700 709.026 -35.1804 174.054 -35.1804 444.502 -137.8 191.576 -130.315 -1158.7 GPRESSAVG: 56700 703.517 -47.8829 178.424 -18.7421 440.716 -137.554 182.351 -124.031 -1152.34 ENERGY: 56700 6427.4461 12186.9927 5109.5740 246.6261 -113743.4715 1222.6163 2.1503 0.0000 35093.5267 -53454.5392 307.4677 -88548.0659 -53269.1955 308.7107 -12481.6762 31.0195 454358.1152 -1.7254 -2.7029 SMD 56800 -10.1181 -13.143 5.90567 0 0 -76.1257 PRESSURE: 56800 -11859.3 -103.399 269.965 -103.399 -12009.7 -318.889 291.357 -305.732 -13201.4 GPRESSURE: 56800 536.465 -124.025 161.369 -184.475 362.44 -338.949 179.844 -176.292 -1145.16 PRESSAVG: 56800 670.426 -71.1319 174.34 -71.1319 523.003 -145.648 192.948 -131.606 -1224.46 GPRESSAVG: 56800 680.633 -70.1495 170.038 -79.9752 519.17 -146.981 187.851 -130.886 -1229.24 ENERGY: 56800 6380.5171 12118.1096 5025.2657 271.9002 -113413.4175 1103.8226 2.5553 0.0000 35118.7182 -53392.5288 307.6884 -88511.2470 -53207.0749 307.8867 -12356.8202 -82.0847 455099.4667 -10.3450 -9.8108 SMD 56900 -10.2258 -12.85 5.5682 0 0 -52.7482 PRESSURE: 56900 -12238.4 102.279 126.596 102.279 -12412.9 -137.749 146.885 -120.126 -13866.7 GPRESSURE: 56900 -15.3912 69.7493 47.9105 -81.6056 -130.1 -2.16963 262.609 -123.219 -1715.53 PRESSAVG: 56900 606.873 17.7842 203.506 17.7842 549.692 -121.471 223.228 -107.416 -1316.62 GPRESSAVG: 56900 602.938 21.5081 195.877 15.4062 542.159 -121.453 229.052 -109.448 -1315.12 ENERGY: 56900 6387.5849 12181.0489 5092.9789 249.6289 -113064.1211 932.9397 2.8256 0.0000 35016.1272 -53200.9870 306.7895 -88217.1142 -53014.3239 308.6614 -12839.3289 -620.3399 455491.4485 -53.3522 -56.6750 SMD 57000 -10.2162 -12.3989 5.46502 0 0 -45.649 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 57000 -11644.8 8.27276 399.625 8.27276 -12157.2 -365.701 419.157 -352.985 -13326.7 GPRESSURE: 57000 380.986 -10.3281 282.475 -25.8805 176.113 -157.023 250.964 -124.472 -1425.62 PRESSAVG: 57000 618.519 -82.4678 136.437 -82.4678 582.965 -67.3584 157.55 -50.6899 -1099.45 GPRESSAVG: 57000 615.787 -79.6409 145.855 -82.483 589.196 -68.5159 158.49 -44.4952 -1098.85 TIMING: 57000 CPU: 1324.24, 0.023373/step Wall: 1324.24, 0.023373/step, 38.5849 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 57000 6401.9726 12404.0826 5056.1249 260.0690 -113447.1537 883.6954 2.5359 0.0000 35224.2235 -53214.4498 308.6127 -88438.6732 -53031.4255 308.6324 -12376.2095 -289.5081 454998.7430 34.0122 35.3787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES SMD 57100 -9.94855 -12.3483 5.58921 0 0 -54.3475 PRESSURE: 57100 -11418.5 -176.912 506.205 -176.912 -11787.2 -83.0151 516.472 -54.2937 -13456.1 GPRESSURE: 57100 744.549 -86.5097 270.957 -133.958 667.385 2.28563 162.861 16.2127 -1367.07 PRESSAVG: 57100 645.829 -54.9976 217.571 -54.9976 550.696 -138.196 231.778 -116.022 -1214.8 GPRESSAVG: 57100 651.882 -49.2077 215.9 -50.9245 557.382 -133.194 234.12 -117.26 -1214.14 ENERGY: 57100 6306.1251 12318.2872 5065.2777 253.7172 -113731.0114 1349.5149 2.7917 0.0000 35173.2506 -53262.0469 308.1661 -88435.2975 -53075.5358 308.7085 -12220.5947 14.9548 454427.9428 -6.0928 -1.6246 SMD 57200 -10.2664 -12.5553 5.66053 0 0 -59.3721 PRESSURE: 57200 -11087.8 145.396 532.627 145.396 -11744.6 -239.954 537.676 -215.276 -13506.1 GPRESSURE: 57200 967.805 -16.4037 285.703 171.803 853.67 -117.148 455.969 -78.6426 -1006.19 PRESSAVG: 57200 794.154 -56.4189 255.732 -56.4189 445.458 -39.2141 264.989 -13.5644 -1294.42 GPRESSAVG: 57200 782.462 -63.2497 252.517 -56.6126 452.764 -44.5583 264.646 -11.9991 -1293.91 ENERGY: 57200 6392.5989 12223.9301 5083.8796 245.8718 -113680.2853 1399.0100 2.3992 0.0000 35146.0641 -53186.5318 307.9280 -88332.5958 -53005.8910 308.7741 -12112.8413 271.7627 454681.1757 -18.2693 -19.5613 SMD 57300 -10.458 -12.9483 6.0569 0 0 -86.9804 PRESSURE: 57300 -11449.4 -408.732 380.986 -408.732 -11845.6 -336.772 381.529 -315.727 -13543.4 GPRESSURE: 57300 561.615 -211.911 377.706 -118.567 438.869 -302.987 262.369 -299.747 -1276.41 PRESSAVG: 57300 677.535 37.3928 200.966 37.3928 473.585 -162.814 204.707 -139.439 -1126.46 GPRESSAVG: 57300 688.415 39.8488 205.824 32.4646 455.124 -151.266 213.797 -145.981 -1126.78 ENERGY: 57300 6297.8142 12207.4227 5105.0181 252.8181 -113551.9136 1107.2603 2.4715 0.0000 35313.5598 -53265.5489 309.3954 -88579.1087 -53069.4906 309.2461 -12279.4670 -91.9767 455580.1180 8.2192 5.5849 SMD 57400 -10.5715 -13.3786 5.77626 0 0 -67.5517 PRESSURE: 57400 -10995.3 -334.706 711.371 -334.706 -11917.5 -251.321 718.229 -230.4 -13183.1 GPRESSURE: 57400 599.413 -18.8245 445.086 -130.596 189.122 -296.367 290.665 -79.9638 -1023.46 PRESSAVG: 57400 663.87 -85.2068 301.099 -85.2068 516.231 -114.269 308.109 -93.7936 -1227.15 GPRESSAVG: 57400 652.47 -83.0507 300.179 -73.9042 518.054 -119.631 300.891 -92.6351 -1225.03 ENERGY: 57400 6280.1346 12203.3025 5048.2896 256.6276 -113376.8737 964.1686 1.7475 0.0000 35416.0318 -53206.5716 310.2932 -88622.6034 -53014.8194 309.0037 -12031.9705 -78.3070 455676.9744 -15.6833 -18.1684 SMD 57500 -10.2936 -13.3993 5.46413 0 0 -45.9344 PRESSURE: 57500 -11381.5 -668.091 144.912 -668.091 -11471.4 -441.373 157.754 -421.697 -13254.9 GPRESSURE: 57500 688.293 -350.177 -4.19306 -320.732 625.376 -476.725 16.2786 -163.191 -1202.04 PRESSAVG: 57500 794.28 -120.757 227.597 -120.757 499.252 -169.635 238.772 -150.054 -1197.82 GPRESSAVG: 57500 808.132 -122.82 229.911 -125.638 493.553 -176.305 237.085 -147.046 -1199.06 ENERGY: 57500 6405.0856 12216.3923 5091.0641 261.1160 -113297.3095 988.2205 2.1786 0.0000 35154.7288 -53178.5235 308.0039 -88333.2523 -52998.2937 309.1312 -12035.9088 37.2108 455772.3404 31.9034 34.2081 SMD 57600 -10.8527 -13.1794 6.12151 0 0 -91.6785 PRESSURE: 57600 -11136.1 -905.802 95.1674 -905.802 -11155.3 -4.6343 108.534 8.28132 -13075.4 GPRESSURE: 57600 867.254 -469.561 369.834 -413.447 666.305 2.79046 201.764 -175.108 -918.505 PRESSAVG: 57600 590.74 -165.831 114.629 -165.831 427.807 -104.453 128.13 -86.1495 -1147.36 GPRESSAVG: 57600 588.27 -170.799 122.076 -167.254 436.991 -104.659 125.978 -86.7669 -1144.99 ENERGY: 57600 6267.5653 12186.2916 5102.1633 239.6480 -113389.3353 1088.3505 1.2345 0.0000 35428.6843 -53075.3977 310.4041 -88504.0820 -52880.8019 308.8934 -11788.9439 205.0179 454849.8407 -42.9376 -39.9110 SMD 57700 -10.6989 -12.3808 6.00965 0 0 -83.9756 PRESSURE: 57700 -11285.6 -371.582 178.158 -371.582 -11581.7 231.503 192.978 250.023 -13362.7 GPRESSURE: 57700 858.536 -78.6315 217.925 -231.269 493.609 246.641 319.943 204.531 -1156.75 PRESSAVG: 57700 701.347 -137.179 89.0786 -137.179 350.219 -71.3335 105.092 -57.0291 -1079.89 GPRESSAVG: 57700 703.716 -136.224 85.303 -140.249 346.229 -66.9759 113.702 -51.9175 -1075.55 ENERGY: 57700 6258.9646 12315.7096 5054.4168 254.6558 -113874.5404 1254.8529 1.6846 0.0000 35563.5894 -53170.6666 311.5861 -88734.2561 -52976.0815 309.6866 -12076.6652 65.1311 454449.2203 -9.4397 -8.5366 SMD 57800 -10.2386 -11.5004 5.83407 0 0 -71.8462 PRESSURE: 57800 -12410.2 -246.654 24.7697 -246.654 -12001.3 -309.082 43.3161 -294.868 -13642 GPRESSURE: 57800 189.078 -58.7106 -112.014 -218.378 2.89803 -220.279 165.854 -263.588 -1163.35 PRESSAVG: 57800 674.681 -170.531 100.895 -170.531 499.324 -97.2827 116.465 -79.8716 -1109.81 GPRESSAVG: 57800 670.845 -169.654 104.11 -173.575 506.14 -98.6598 111.897 -83.8599 -1115.35 ENERGY: 57800 6477.9648 12307.0533 5075.6070 221.1626 -113345.6314 1016.8546 2.1929 0.0000 35053.0771 -53191.7192 307.1133 -88244.7963 -53006.7529 309.4680 -12684.5001 -323.7920 455981.5047 21.3993 20.5457 SMD 57900 -9.94531 -11.118 5.97746 0 0 -81.878 PRESSURE: 57900 -11924.1 -320.207 119.325 -320.207 -11276.8 -175.346 136.133 -161.694 -12927.2 GPRESSURE: 57900 561.899 -108.31 115.332 -333.487 796.144 -72.5387 113.153 -16.5832 -709.923 PRESSAVG: 57900 631.033 -168.777 115.155 -168.777 456.216 -85.4915 134.409 -71.3825 -1138.06 GPRESSAVG: 57900 634.601 -180.259 110.436 -167.751 456.914 -77.1422 138.784 -72.3789 -1148.19 ENERGY: 57900 6461.0443 12241.0319 5039.9241 240.1093 -113612.6342 1342.5804 1.7881 0.0000 35136.3956 -53149.7605 307.8432 -88286.1561 -52964.6284 309.2694 -12042.6830 216.0396 455091.5947 -16.9366 -18.8930 SMD 58000 -9.69335 -11.149 5.97013 0 0 -81.4386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 58000 -11581.6 -109.658 344.83 -109.658 -11735.8 -220.781 363.198 -203.589 -13636.7 GPRESSURE: 58000 751.845 40.1272 302.24 -179.539 579.012 -106.663 330.92 -108.073 -1335.32 PRESSAVG: 58000 685.901 -149.368 42.0092 -149.368 508.218 -92.2378 57.5128 -79.9911 -1179.53 GPRESSAVG: 58000 673.169 -139.484 34.2616 -143.88 511.969 -98.4952 51.4532 -84.6143 -1176.94 TIMING: 58000 CPU: 1347.45, 0.0232108/step Wall: 1347.45, 0.0232108/step, 38.3106 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 58000 6469.9512 12255.3126 5082.9594 255.0262 -113698.9692 1243.1621 1.8942 0.0000 35315.8797 -53074.7839 309.4158 -88390.6636 -52896.0706 309.7277 -12318.0483 -1.4887 455000.0542 4.8646 2.7321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES SMD 58100 -9.24383 -11.2486 5.69362 0 0 -62.296 PRESSURE: 58100 -11807.6 78.4225 -94.8126 78.4225 -11709.3 -106.008 -86.3506 -80.8165 -13146.6 GPRESSURE: 58100 702.006 229.682 -106.799 -144.306 687.719 -56.7185 198.448 258.505 -897.852 PRESSAVG: 58100 696.816 -141.409 120.171 -141.409 492.136 -133 135.744 -112.325 -1210.84 GPRESSAVG: 58100 711.826 -140.102 120.59 -148.776 476.486 -128.046 141.202 -109.33 -1197.18 ENERGY: 58100 6439.6243 12364.2996 5051.0114 236.7015 -113442.4931 1068.5831 1.9348 0.0000 35170.1606 -53110.1778 308.1391 -88280.3384 -52924.1339 309.8972 -12221.1485 163.9575 454583.9875 -7.2959 -2.9563 SMD 58200 -9.33375 -11.8172 5.9815 0 0 -82.3675 PRESSURE: 58200 -11836 -95.3076 54.9545 -95.3076 -11299.2 -78.3661 60.6303 -56.4709 -13157.1 GPRESSURE: 58200 786.459 -96.7643 49.4167 -314.769 798.54 -118.205 85.9384 -22.7141 -1350.23 PRESSAVG: 58200 724.318 -111.914 130.617 -111.914 380.785 -23.337 136.008 -0.675426 -1108.11 GPRESSAVG: 58200 721.902 -115.002 140.59 -100.246 384.441 -25.1804 127.226 0.767556 -1118.6 ENERGY: 58200 6402.3860 12231.0366 5029.8059 241.1554 -113438.1608 1185.4765 1.6292 0.0000 35208.9016 -53137.7696 308.4785 -88346.6712 -52947.6581 308.9195 -12097.4140 78.2573 454898.9270 -1.0033 -4.0855 SMD 58300 -9.7799 -12.3213 6.02958 0 0 -85.7773 PRESSURE: 58300 -12321.6 -88.5892 -21.6003 -88.5892 -12245.9 -374.213 -16.4375 -355.544 -13916.3 GPRESSURE: 58300 176.378 -60.3488 -131.42 137.564 -127.7 -204.094 196.726 -51.6572 -1712.89 PRESSAVG: 58300 586.612 -162.595 106.312 -162.595 476.192 -89.854 112.048 -72.5811 -1158.37 GPRESSAVG: 58300 579.718 -160.236 93.292 -163.692 479.349 -86.1488 120.832 -80.9515 -1160.52 ENERGY: 58300 6477.5722 12283.0009 5059.8594 249.4447 -113010.6570 719.3623 2.1158 0.0000 35113.4802 -53105.8215 307.6425 -88219.3017 -52927.8483 309.5690 -12827.9552 -554.7387 456457.5552 -31.8551 -33.8189 SMD 58400 -9.9381 -12.094 6.19821 0 0 -97.5628 PRESSURE: 58400 -12254.7 -390.247 133.143 -390.247 -12100.2 -129.233 143.741 -112.182 -13703.7 GPRESSURE: 58400 293.471 -164.876 -63.1359 -147.906 178.587 -140.978 120.112 9.01726 -1529.18 PRESSAVG: 58400 689.678 -281.786 100.317 -281.786 500.605 -52.9884 108.622 -36.5755 -1060.49 GPRESSAVG: 58400 693.534 -271.671 101.26 -291.709 498.748 -55.5299 107.92 -20.5306 -1054.6 ENERGY: 58400 6437.0661 12272.6896 5133.6351 242.4276 -113408.0696 1168.2652 2.0431 0.0000 35092.0592 -53059.8837 307.4548 -88151.9429 -52870.0505 308.9035 -12686.1888 -352.3750 456135.1485 43.2640 45.8927 SMD 58500 -10.2909 -11.7479 5.74685 0 0 -66.2726 PRESSURE: 58500 -11632.5 -613.707 207.541 -613.707 -11775.9 32.4592 218.456 48.9584 -13009.6 GPRESSURE: 58500 701.958 -552.148 143.236 -519.813 537.609 50.2937 187.752 -66.1205 -1202.14 PRESSAVG: 58500 617.726 -181.515 91.8976 -181.515 556.978 -114.387 101.406 -99.9721 -1082.33 GPRESSAVG: 58500 615.056 -188.229 100.556 -187.636 555.963 -117.731 108.345 -100.485 -1091.78 ENERGY: 58500 6414.9162 12321.8029 5123.4745 239.9393 -113510.0889 1274.4061 2.9336 0.0000 34961.1781 -53171.4383 306.3081 -88132.6164 -52987.0032 308.7949 -12139.3181 12.4761 455660.1341 30.7927 26.4123 SMD 58600 -10.178 -12.2392 5.87206 0 0 -75.0413 PRESSURE: 58600 -11551.8 -192.801 425.605 -192.801 -12058.5 -264.79 436.695 -256.09 -12487.7 GPRESSURE: 58600 901.132 -160.152 328.106 -123.984 829.282 -404.749 268.153 -109.364 -831.792 PRESSAVG: 58600 598.54 -177.358 110.104 -177.358 445.232 -151.708 122.945 -139.622 -1050.46 GPRESSAVG: 58600 595.431 -182.257 117.023 -175.283 454.477 -153.024 111.895 -144.351 -1042.35 ENERGY: 58600 6423.7481 12104.8202 5128.3108 257.2605 -113940.0127 1445.5192 2.6045 0.0000 35294.3326 -53283.4167 309.2270 -88577.7493 -53095.0156 308.4940 -12032.6780 299.5408 454374.4619 -2.2277 2.5187 SMD 58700 -9.96661 -12.6489 6.21064 0 0 -98.6353 PRESSURE: 58700 -11327.4 -168.787 -100.177 -168.787 -11435.7 117.361 -90.7512 125.973 -12587 GPRESSURE: 58700 755.136 -6.47437 -276.749 63.6374 794.07 186.998 -100.287 -26.3985 -818.818 PRESSAVG: 58700 631.41 -175.02 26.3724 -175.02 392.765 -189.39 35.8425 -178.765 -1014.26 GPRESSAVG: 58700 635.947 -164.145 15.8451 -166.58 388.532 -184.607 38.3177 -174.527 -1021.2 ENERGY: 58700 6389.8328 12242.7412 5118.7062 258.2200 -113898.0902 1385.9489 1.4552 0.0000 35241.5273 -53259.6585 308.7643 -88501.1858 -53077.5446 309.1015 -11783.3669 243.4626 454652.5026 3.3065 1.0917 SMD 58800 -9.45557 -12.3198 6.01146 0 0 -84.8657 PRESSURE: 58800 -11476.7 -164.841 -75.3684 -164.841 -11517 -85.5335 -70.3672 -73.9128 -13034.6 GPRESSURE: 58800 596.179 -171.146 7.80793 -38.9602 666.449 75.7123 59.4246 -257.08 -953.157 PRESSAVG: 58800 585.19 -143.982 83.762 -143.982 465.191 -4.86025 92.2335 5.29648 -1149.79 GPRESSAVG: 58800 583.717 -157.705 79.2361 -144.868 468.289 -2.36112 85.4858 -8.47624 -1149.22 ENERGY: 58800 6389.8005 12235.2947 5105.0698 260.6747 -113789.8547 1332.7178 2.5991 0.0000 35210.1974 -53253.5007 308.4899 -88463.6981 -53072.4958 308.8327 -12009.4047 103.1570 454765.0121 -33.1368 -32.4061 SMD 58900 -9.08204 -11.9843 5.70129 0 0 -63.3849 PRESSURE: 58900 -11401.1 -121.703 -53.9008 -121.703 -12335 -310.403 -49.0208 -298.638 -12971.1 GPRESSURE: 58900 795.247 -136.141 -59.9617 -227.524 169.532 20.5431 177.266 -14.1732 -1057.79 PRESSAVG: 58900 582.773 -87.9144 52.9865 -87.9144 458.166 -212.152 54.8973 -201.931 -1011.52 GPRESSAVG: 58900 586.572 -80.4854 57.3754 -94.5445 454.338 -211.555 71.2095 -194.751 -1001.51 ENERGY: 58900 6430.0613 12110.0591 5096.7186 247.6796 -113586.1629 1305.4630 1.8386 0.0000 35021.2608 -53373.0819 306.8345 -88394.3428 -53192.3794 308.5007 -12235.7184 -31.0051 455458.1941 9.8080 13.1318 SMD 59000 -9.59408 -12.3398 5.7529 0 0 -67.0406 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 59000 -11462.6 -254.334 -97.5297 -254.334 -12161.8 -529.013 -85.5585 -513.971 -12835.1 GPRESSURE: 59000 691.588 -290.846 107.371 -62.4865 280.46 -316.195 29.0727 -278.432 -1125.35 PRESSAVG: 59000 634.534 -197.27 35.8949 -197.27 328.998 -143.133 44.8675 -128.794 -949.938 GPRESSAVG: 59000 639.698 -206.15 38.0665 -191.764 318.916 -148.986 29.66 -134.396 -957.234 TIMING: 59000 CPU: 1370.68, 0.0232298/step Wall: 1370.68, 0.0232298/step, 38.3356 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 59000 6353.7685 12128.3433 5080.0667 239.4895 -113422.0885 1122.6258 2.1647 0.0000 35167.2968 -53328.3332 308.1140 -88495.6300 -53132.3053 307.5714 -12153.1483 -51.1017 455803.1573 4.5313 0.4599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES SMD 59100 -10.2964 -12.3884 6.03477 0 0 -86.6935 PRESSURE: 59100 -11896.7 -331.379 -96.4116 -331.379 -12676.1 -311.393 -88.0619 -291.858 -13177.5 GPRESSURE: 59100 709.126 -226.309 -29.0801 -147.34 15.7112 -101.604 57.7639 38.6814 -1258.06 PRESSAVG: 59100 712.09 -143.689 97.5386 -143.689 323.593 -86.2613 109.729 -66.9075 -1043.73 GPRESSAVG: 59100 705.179 -136.581 86.5971 -141.871 331.329 -90.5313 114.073 -67.0666 -1042.97 ENERGY: 59100 6283.8880 12237.6067 5018.2951 231.1292 -113581.4956 1281.1850 2.6445 0.0000 35056.7453 -53470.0018 307.1454 -88526.7471 -53281.4185 307.5728 -12583.4110 -177.7399 455242.3467 -2.6823 -2.1549 SMD 59200 -10.0272 -11.9962 5.31384 0 0 -36.6735 PRESSURE: 59200 -11877.1 -213.478 -124.575 -213.478 -12233.2 -377.006 -116.445 -360.058 -13147 GPRESSURE: 59200 642.899 -151.609 -175.232 -125.47 300.014 -95.2894 -46.4963 -245.665 -1206.63 PRESSAVG: 59200 701.677 -203.704 83.128 -203.704 380.023 -158.644 91.3379 -138.67 -1020.5 GPRESSAVG: 59200 715.8 -198.888 80.9615 -201.552 379.723 -157.725 85.5004 -142.681 -1025.44 ENERGY: 59200 6364.8819 12287.9214 5032.6994 233.6104 -113839.0875 1394.6899 2.3227 0.0000 35055.8864 -53467.0755 307.1379 -88522.9619 -53283.7161 307.8896 -12419.0999 -87.9053 454861.9010 20.3994 23.3625 SMD 59300 -9.88573 -11.9455 5.18184 0 0 -27.572 PRESSURE: 59300 -11827.4 86.4076 99.2705 86.4076 -11263.1 -236.19 109.885 -221.596 -12483.5 GPRESSURE: 59300 579.38 -4.06553 54.3172 59.7256 933.549 -209.673 151.775 -61.6901 -588.818 PRESSAVG: 59300 686.337 -199.69 51.5826 -199.69 431.92 -43.3061 62.9877 -29.1368 -1186.5 GPRESSAVG: 59300 673.171 -212.398 60.2481 -204.517 428.825 -30.6316 67.5994 -23.1197 -1176.05 ENERGY: 59300 6291.9072 12215.3244 5014.1794 242.5832 -113730.9919 1322.2438 2.8366 0.0000 35220.7690 -53421.1484 308.5825 -88641.9174 -53234.6210 308.4013 -11858.0023 308.0370 454857.8769 -22.7462 -24.6849 SMD 59400 -9.81825 -12.1615 5.77359 0 0 -68.7557 PRESSURE: 59400 -11431.9 -143.256 111.421 -143.256 -11863.1 -231.873 124.394 -222.526 -13427.6 GPRESSURE: 59400 728.43 -62.7255 -56.226 1.49151 451.387 -129.483 71.2879 -139.701 -1356.49 PRESSAVG: 59400 701.111 -52.5108 113.807 -52.5108 523.904 -91.7171 125.684 -80.5021 -1178.16 GPRESSAVG: 59400 701.076 -41.6156 109.475 -51.7859 524.239 -100.873 128.297 -78.5725 -1184 ENERGY: 59400 6421.6746 12235.5557 5099.2665 245.8904 -113865.8285 1384.3457 1.3525 0.0000 34980.6179 -53497.1253 306.4784 -88477.7431 -53310.6217 307.2189 -12240.8941 -58.8911 453979.4667 15.6165 13.7699 SMD 59500 -9.51634 -12.3989 5.93119 0 0 -79.7752 PRESSURE: 59500 -11467.3 -110.556 154.733 -110.556 -11558 -419.168 166.419 -397.324 -12628.9 GPRESSURE: 59500 784.176 -114.695 167.52 -129.228 510.331 -180.031 75.8197 -89.8726 -567.547 PRESSAVG: 59500 663.965 -67.4086 66.0084 -67.4086 454.763 -204.407 80.4799 -188.071 -1099 GPRESSAVG: 59500 663.33 -75.5381 70.3418 -63.9601 454.96 -205.881 74.641 -188.557 -1100.73 ENERGY: 59500 6374.4895 12257.8483 5055.2150 260.4144 -113509.2038 1166.5220 2.2999 0.0000 34969.5527 -53422.8620 306.3815 -88392.4147 -53239.7180 307.6133 -11884.7089 242.3199 454785.9846 6.5765 5.8529 SMD 59600 -9.41955 -12.3398 5.63829 0 0 -59.494 PRESSURE: 59600 -11829.4 52.4891 69.5579 52.4891 -12333 -430.614 81.586 -410.864 -13422.8 GPRESSURE: 59600 391.065 75.2875 -30.8242 -13.0762 66.1126 -252.278 55.1133 -339.088 -1355.29 PRESSAVG: 59600 574.031 -168.44 135.76 -168.44 422.913 -155.087 150.275 -133.186 -1080.77 GPRESSAVG: 59600 576.175 -163.323 143.106 -169.117 424.818 -152.621 147.582 -137.63 -1076.91 ENERGY: 59600 6504.6728 12248.3815 5063.2062 244.4614 -113716.5796 1200.8088 1.8072 0.0000 35060.1161 -53393.1255 307.1749 -88453.2417 -53206.9203 308.0922 -12528.3916 -299.3695 456014.4735 -27.9417 -25.3070 SMD 59700 -9.44225 -11.7484 5.33739 0 0 -38.6576 PRESSURE: 59700 -11426.9 126.385 -108.616 126.385 -11932.7 152.915 -90.9391 174.995 -13270.2 GPRESSURE: 59700 656.945 69.8216 -40.2519 84.6185 314.723 228.589 -12.6064 220.538 -1132.24 PRESSAVG: 59700 789.087 -144.564 13.3682 -144.564 455.122 -191.085 25.801 -170.265 -1226.8 GPRESSAVG: 59700 786.334 -148.646 4.89604 -147.953 452.77 -193.444 38.2736 -169.992 -1229.61 ENERGY: 59700 6394.1502 12232.8217 5062.8800 236.6094 -113596.3608 1255.8002 2.1333 0.0000 35018.0485 -53393.9175 306.8064 -88411.9660 -53206.6753 307.7248 -12209.9469 -53.5239 455238.9051 5.8014 3.1638 SMD 59800 -9.72608 -12.0623 5.24558 0 0 -32.3477 PRESSURE: 59800 -11008.6 0.356242 199.482 0.356242 -11387.4 297.728 212.509 316.17 -12853 GPRESSURE: 59800 883.912 -59.7353 318.681 -93.523 870.356 163.728 136.127 187.417 -872.471 PRESSAVG: 59800 692.654 -30.3054 80.2456 -30.3054 444.449 -98.6827 96.001 -78.8768 -1103.47 GPRESSAVG: 59800 690.942 -33.2981 79.7775 -29.4332 457.315 -88.8181 85.8141 -68.5716 -1104.53 ENERGY: 59800 6329.6759 12227.4339 5061.1693 253.0729 -113735.3941 1412.0997 1.3185 0.0000 35054.0867 -53396.5371 307.1221 -88450.6238 -53213.7327 307.4352 -11749.6808 293.9321 454715.4820 11.2097 14.5761 SMD 59900 -9.50305 -12.4841 5.85527 0 0 -74.7778 PRESSURE: 59900 -11302.5 -136.316 -134.553 -136.316 -12052.5 89.5297 -117.399 104.539 -13081.7 GPRESSURE: 59900 779.756 7.58294 -161.765 18.1997 532.842 166.2 -60.5229 -52.2703 -784.248 PRESSAVG: 59900 718.182 -39.6465 51.2853 -39.6465 481.454 -78.1453 67.7657 -62.1627 -1133.88 GPRESSAVG: 59900 721.424 -33.8185 53.3483 -40.4664 473.997 -83.3143 66.1313 -56.43 -1125.31 ENERGY: 59900 6364.2749 12266.0814 5024.6145 240.2698 -113826.3870 1248.0346 2.7633 0.0000 35287.7367 -53392.6117 309.1692 -88680.3485 -53205.9745 308.1121 -12145.5635 176.1166 454004.9223 21.9175 23.3711 SMDTITLE: TS CURRENT_POSITION FORCE SMD 60000 -9.4137 -12.3257 6.14499 0 0 -94.9769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 60000 -11826.7 186.305 -31.0605 186.305 -13078.9 -483.727 -13.0505 -461.807 -14002.8 GPRESSURE: 60000 248.611 111.398 0.841327 296.406 -316.93 -256.711 55.7874 -138.415 -1764 PRESSAVG: 60000 754.726 -28.1765 -24.0937 -28.1765 375.867 -73.0638 -3.83633 -55.14 -1096.16 GPRESSAVG: 60000 747 -29.2828 -23.4266 -18.3153 375.513 -87.2909 3.85691 -64.2012 -1095.91 TIMING: 60000 CPU: 1393.82, 0.0231371/step Wall: 1393.82, 0.0231371/step, 38.1762 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 6345.9947 12194.3546 5042.3117 257.4238 -113397.8774 910.3649 3.8514 0.0000 35311.7376 -53331.8387 309.3795 -88643.5763 -53141.9075 308.6443 -12969.4527 -610.7718 454967.4796 11.4765 8.8688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES SMD 60100 -9.35064 -11.8734 5.86035 0 0 -75.2698 PRESSURE: 60100 -11097.4 -152.486 -181.159 -152.486 -11420.3 -336.555 -173.179 -308.586 -12394.6 GPRESSURE: 60100 1020.26 -157.732 142.058 -102.069 845.681 -169.047 -37.7796 -125.267 -596.732 PRESSAVG: 60100 766.435 12.2921 131.221 12.2921 353.82 -132.363 145.458 -107.194 -1136.45 GPRESSAVG: 60100 767.568 8.43426 135.438 3.06067 346.501 -125.202 139.379 -109.953 -1135.41 ENERGY: 60100 6356.6481 12172.6521 5043.7847 260.3219 -113665.4264 1253.6084 2.6576 0.0000 35251.6588 -53324.0948 308.8531 -88575.7535 -53138.4297 309.3476 -11637.4550 423.0713 454325.0585 -5.3994 -7.1128 SMD 60200 -9.60421 -12.0422 5.34189 0 0 -39.3172 PRESSURE: 60200 -10867.5 -111.166 163.239 -111.166 -11620.7 -434.788 164.459 -405.996 -12884.3 GPRESSURE: 60200 948.867 78.0102 253.495 -0.443474 505.736 -252.152 259.257 -357.453 -880.22 PRESSAVG: 60200 592.721 -81.3338 136.077 -81.3338 406.89 -80.9877 137.473 -49.5736 -987.61 GPRESSAVG: 60200 586.98 -82.011 137.562 -78.7614 416.072 -73.7703 144.535 -60.8791 -992.497 ENERGY: 60200 6377.6268 12132.3705 5057.8459 254.1875 -113342.9878 993.8247 2.8469 0.0000 35213.0736 -53311.2120 308.5151 -88524.2856 -53124.5310 308.6145 -11790.8543 191.4607 455381.8029 4.0004 3.5182 LDB: ============= START OF LOAD BALANCING ============== 1442.87 LDB: ============== END OF LOAD BALANCING =============== 1442.88 SMD 60300 -9.63891 -12.6489 5.33374 0 0 -38.8204 PRESSURE: 60300 -11173.1 -95.4042 -14.1642 -95.4042 -11879.7 -202.671 -14.8262 -177.882 -13374.7 GPRESSURE: 60300 647.809 53.0419 153.069 26.6678 354.251 -51.1134 43.2758 96.858 -1086.91 PRESSAVG: 60300 595.73 -88.4221 155.408 -88.4221 397.795 -93.7312 157.471 -67.2985 -1043.45 GPRESSAVG: 60300 603.801 -78.8614 147.297 -91.9648 396.08 -100.772 156.621 -52.8847 -1041.43 ENERGY: 60300 6305.6795 12159.9282 5056.5545 249.2239 -113387.4914 1042.9810 1.8173 0.0000 35243.8893 -53327.4178 308.7850 -88571.3070 -53138.4695 308.9907 -12142.4838 -28.2837 455934.7895 -16.6415 -13.8497 LDB: ============= START OF LOAD BALANCING ============== 1445.18 LDB: TIME 1445.19 LOAD: AVG 1.54103 MAX 1.61067 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26027 LDB: TIME 1445.19 LOAD: AVG 1.54103 MAX 1.61067 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26027 LDB: ============== END OF LOAD BALANCING =============== 1445.19 SMD 60400 -9.68478 -12.8809 5.62682 0 0 -59.2534 PRESSURE: 60400 -11260.5 -94.7645 207.453 -94.7645 -12216.7 28.8205 204.45 50.1594 -13386.1 GPRESSURE: 60400 584.855 -91.185 301.462 -19.1397 347.144 0.467827 90.7758 -28.6902 -1067.15 PRESSAVG: 60400 594.721 -53.9758 42.9627 -53.9758 414.311 -99.455 41.1013 -78.1479 -1005.62 GPRESSAVG: 60400 600.693 -63.918 43.6093 -59.6153 415.388 -97.5521 38.6021 -78.9185 -1008.02 ENERGY: 60400 6393.8783 12310.1235 5058.7463 266.7800 -113357.5823 1059.2536 1.7590 0.0000 35009.2474 -53257.7942 306.7293 -88267.0416 -53063.2053 308.8461 -12287.7727 -45.0508 456430.4842 1.1380 2.6885 SMD 60500 -9.45261 -12.5873 5.61698 0 0 -58.639 PRESSURE: 60500 -11674.3 -16.7346 28.7739 -16.7346 -12144.7 -147.209 32.0832 -128.004 -13611.1 GPRESSURE: 60500 650.071 -74.0633 -62.2291 141.032 348.543 -242.702 23.0502 -321.699 -1361.78 PRESSAVG: 60500 633.213 -97.786 156.365 -97.786 476.069 -78.8275 155.73 -55.2924 -1097.48 GPRESSAVG: 60500 635.671 -99.0713 162.004 -94.9588 481.643 -74.5185 157.933 -49.5019 -1098.23 ENERGY: 60500 6504.8626 12064.5120 5082.0872 242.6284 -113302.0832 1055.4126 2.1256 0.0000 35210.3570 -53140.0977 308.4912 -88350.4547 -52957.0788 308.5489 -12476.6681 -121.0557 455989.6079 3.9346 6.3608 SMD 60600 -9.50573 -12.7438 5.7036 0 0 -64.7268 PRESSURE: 60600 -11216.5 54.6577 589.8 54.6577 -11907.9 -157.035 598.139 -140.4 -13303.2 GPRESSURE: 60600 1035.13 -271.162 385.925 -29.1465 314.377 -220.518 320.593 -276.481 -950.413 PRESSAVG: 60600 659.509 -104.809 195.655 -104.809 492.507 -62.2675 201.294 -44.8495 -1171.74 GPRESSAVG: 60600 653.374 -92.4087 186.726 -113.764 478.438 -60.3895 197.118 -49.0912 -1171.34 ENERGY: 60600 6503.4335 12227.6886 5105.4980 263.2679 -113349.7312 998.8623 2.0683 0.0000 35214.3665 -53034.5461 308.5264 -88248.9126 -52851.2861 308.9748 -12142.5506 133.0302 455104.8649 -6.5752 -13.1749 SMD 60700 -9.61107 -12.9453 5.73677 0 0 -67.1011 PRESSURE: 60700 -11747.3 -310.287 -241.14 -310.287 -12327.8 -69.7305 -240.654 -56.8215 -13836.4 GPRESSURE: 60700 612.253 -311.903 -319.285 -176.789 160.823 22.1597 -269.218 -21.1908 -1458.83 PRESSAVG: 60700 637.783 -142.941 94.994 -142.941 510.784 -9.48023 100.076 3.40816 -1086.41 GPRESSAVG: 60700 634.807 -141.123 89.9315 -137.896 517.388 -12.4154 100.591 -5.19969 -1087.8 ENERGY: 60700 6435.6318 12094.5510 5032.4217 235.0050 -113294.2859 1103.0094 1.4057 0.0000 35367.6526 -53024.6087 309.8694 -88392.2613 -52839.5448 309.0643 -12637.1575 -228.5832 455766.1549 20.7201 21.4640 SMD 60800 -9.67468 -12.6574 5.25029 0 0 -33.3702 PRESSURE: 60800 -11827.9 299.201 177.696 299.201 -11946 -181.69 185.334 -177.824 -13426.9 GPRESSURE: 60800 391.593 184.642 86.4438 -14.4699 287.609 85.5817 98.3709 40.7461 -1517.14 PRESSAVG: 60800 518.434 -75.8047 51.7613 -75.8047 561.213 -129.523 58.9082 -123.364 -1139.95 GPRESSAVG: 60800 511.737 -84.2158 58.474 -65.5502 559.644 -136.315 66.3136 -125.213 -1134.57 ENERGY: 60800 6429.2651 12262.1479 5047.9444 257.6717 -113226.6588 933.9512 1.4071 0.0000 35214.1040 -53080.1676 308.5241 -88294.2715 -52898.1437 308.7422 -12400.2717 -279.3126 456037.3292 -20.1018 -21.0640 SMD 60900 -9.64312 -12.5556 5.30886 0 0 -37.509 PRESSURE: 60900 -11831.3 9.28623 -246.143 9.28623 -11964.1 -103.817 -242.726 -100.171 -13722.4 GPRESSURE: 60900 359.683 -89.9661 -167.382 -28.7913 259.479 -27.3188 -108.938 16.4963 -1959.45 PRESSAVG: 60900 609.038 -39.699 105.683 -39.699 507.628 32.5568 113.591 38.5378 -988.305 GPRESSAVG: 60900 608.555 -45.4617 110.417 -43.2124 499.005 40.9371 99.9135 51.7504 -993.702 ENERGY: 60900 6431.7044 12177.5570 4999.9822 234.4666 -113177.9379 983.8555 0.4111 0.0000 35170.4181 -53179.5431 308.1413 -88349.9611 -52990.3956 308.2768 -12505.9155 -446.7640 455869.3519 42.7869 37.9527 SMD 61000 -9.83642 -12.5426 5.72097 0 0 -66.2117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 61000 -11405.9 -132.653 -291.258 -132.653 -12003.6 -354.773 -277.942 -337.708 -12936.9 GPRESSURE: 61000 537.304 -69.0359 -178.743 57.4751 226.237 -297.143 23.4268 -328.782 -874.149 PRESSAVG: 61000 598.601 13.7745 -58.1745 13.7745 508.126 -38.7582 -49.2734 -26.9296 -1188.23 GPRESSAVG: 61000 608.679 20.1134 -49.927 20.1639 510.108 -43.5037 -35.1325 -40.1649 -1178.75 TIMING: 61000 CPU: 1416.99, 0.023172/step Wall: 1416.99, 0.023172/step, 38.2273 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61000 6399.3310 12269.1096 5005.0682 234.6650 -113446.0355 1367.7490 1.4406 0.0000 35002.9317 -53165.7403 306.6739 -88168.6720 -52980.5741 307.6586 -12115.4783 -36.8689 455519.4703 -27.1662 -19.9874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES SMD 61100 -9.99271 -12.4312 5.74809 0 0 -68.1652 PRESSURE: 61100 -11259.4 44.0508 157.252 44.0508 -11498.8 18.1565 173.515 41.0542 -12420.6 GPRESSURE: 61100 825.941 137.576 189.831 139.139 564.821 -52.5731 211.65 101.489 -523.877 PRESSAVG: 61100 514.568 -24.5289 90.2427 -24.5289 490.222 -158.592 105.398 -139.251 -1004.57 GPRESSAVG: 61100 516.883 -24.9005 78.6598 -22.3018 497.386 -157.266 103.567 -135.752 -1002.36 ENERGY: 61100 6306.9018 12306.5468 5026.3384 234.5627 -113577.5975 1259.3406 2.3672 0.0000 35200.7837 -53240.7562 308.4074 -88441.5398 -53055.0774 308.5470 -11726.2812 288.9617 455166.3854 0.0727 3.9709 SMD 61200 -9.80292 -12.3971 5.72804 0 0 -66.8416 PRESSURE: 61200 -11725.3 130.985 -62.0218 130.985 -12054.4 -158.503 -46.598 -143.934 -13050.1 GPRESSURE: 61200 643.59 202.018 38.3017 22.1935 543.85 -202.761 164.983 -101.863 -727.909 PRESSAVG: 61200 580.148 -10.776 50.5473 -10.776 582.78 -108.462 68.1366 -88.6444 -1102.3 GPRESSAVG: 61200 585.494 -6.23686 45.3613 -16.4771 585.591 -106.106 73.2715 -80.3533 -1104.17 ENERGY: 61200 6409.1007 12235.0759 5030.8410 243.9929 -113552.0250 1153.3416 2.1102 0.0000 35305.1206 -53172.4421 309.3215 -88477.5626 -52985.3097 308.6976 -12276.6035 153.1770 454449.0511 20.2084 22.3060 SMD 61300 -9.40446 -12.4468 5.975 0 0 -84.0694 PRESSURE: 61300 -11268.3 -171.171 -90.3284 -171.171 -11713.7 -131.055 -77.1977 -117.522 -13047.3 GPRESSURE: 61300 1100.1 -171.893 189.891 -275.99 856.575 35.2843 124.64 68.4804 -568.523 PRESSAVG: 61300 612.639 -43.7558 79.5855 -43.7558 462.118 -55.9643 94.733 -40.4306 -1132.14 GPRESSAVG: 61300 607.218 -47.1217 82.5587 -48.4235 465.53 -51.4152 90.7013 -42.6007 -1125.49 ENERGY: 61300 6353.3082 12291.1089 5022.4669 274.2174 -113901.4837 1525.9524 1.4479 0.0000 35238.4496 -53194.5324 308.7374 -88432.9820 -53008.1371 308.8818 -12009.7830 462.7188 454239.5761 -19.1283 -17.5801 SMD 61400 -9.38821 -12.6451 6.00258 0 0 -86.0552 PRESSURE: 61400 -11465 56.1855 171.069 56.1855 -11887.4 -212.622 183.006 -197.057 -12872.6 GPRESSURE: 61400 763.999 54.6188 204.48 71.1849 460.208 -106.253 256.888 -86.6773 -674.61 PRESSAVG: 61400 688.073 -74.5006 172.962 -74.5006 489.767 -92.6594 184.105 -75.0275 -1097.56 GPRESSAVG: 61400 686.173 -67.6805 175.97 -70.1106 484.048 -95.1574 170.084 -82.3262 -1108.59 ENERGY: 61400 6331.5126 12288.3247 5023.4690 243.1555 -113674.7777 1331.8291 1.8892 0.0000 35262.0791 -53192.5185 308.9444 -88454.5976 -53005.0522 308.7428 -12075.0049 183.1991 454632.7411 26.7584 20.5427 SMD 61500 -9.46673 -12.5917 6.10211 0 0 -93.0397 PRESSURE: 61500 -11772.1 323.576 37.9618 323.576 -12048 -188.812 46.6018 -172.482 -13861.8 GPRESSURE: 61500 799.455 107.211 21.8146 165.613 308.331 -76.8486 44.2883 -253.192 -1486.3 PRESSAVG: 61500 710.022 -50.5624 117.01 -50.5624 511.744 -89.7694 127.685 -75.1016 -1255.27 GPRESSAVG: 61500 707.736 -63.1303 112.444 -55.2123 512.569 -96.9462 137.196 -73.6764 -1254.18 ENERGY: 61500 6350.6180 12271.8430 5015.1220 245.6301 -113722.9373 1346.7915 1.7914 0.0000 35289.9243 -53201.2170 309.1884 -88491.1413 -53004.9391 309.4410 -12560.6485 -126.1730 454435.3418 -11.1691 -11.2922 SMD 61600 -9.53088 -12.431 5.74626 0 0 -68.3854 PRESSURE: 61600 -11846.5 -546.926 327.99 -546.926 -11751.8 258.287 331.409 281.494 -13403.8 GPRESSURE: 61600 571.698 -294.125 285.026 -186.65 582.845 190.341 403.23 65.7769 -1177.23 PRESSAVG: 61600 593.636 -117.056 17.1521 -117.056 558.324 -41.31 24.2435 -22.8361 -1151.08 GPRESSAVG: 61600 595.849 -109.3 23.8168 -111.865 551.685 -45.7542 24.4863 -22.7506 -1158.95 ENERGY: 61600 6344.8051 12190.1030 5052.5476 243.9817 -113545.2333 1252.8385 1.6233 0.0000 35312.9577 -53146.3765 309.3902 -88459.3341 -52966.1057 309.6338 -12334.0446 -7.5612 454654.5197 0.2925 -3.8048 SMD 61700 -9.25705 -12.2168 6.18054 0 0 -98.6279 PRESSURE: 61700 -11491 128.971 337.729 128.971 -11329.5 162.621 342.736 188.22 -12973.8 GPRESSURE: 61700 641.149 147.772 172.705 49.4496 820.999 51.5776 254.144 25.2468 -1213.35 PRESSAVG: 61700 716.196 -71.3735 178.737 -71.3735 467.04 -113.202 181.347 -91.4627 -1110.4 GPRESSAVG: 61700 709.525 -71.7962 172.471 -78.216 464.963 -95.4959 190.744 -86.6348 -1108.12 ENERGY: 61700 6402.1045 12326.0642 5064.1070 256.7018 -113510.9819 1155.1912 1.6362 0.0000 35146.9928 -53158.1841 307.9361 -88305.1769 -52975.2522 309.0470 -11931.4576 82.9332 453952.9323 24.2800 22.1241 SMD 61800 -9.76763 -11.8561 6.02649 0 0 -87.9943 PRESSURE: 61800 -11663.9 -16.9039 557.891 -16.9039 -11435.9 238.187 565.211 263.763 -13404.4 GPRESSURE: 61800 522.951 -12.2041 341.748 200.77 528.432 74.1182 673.771 73.7628 -1320.92 PRESSAVG: 61800 552.365 -61.7973 151.545 -61.7973 594.703 -92.5849 157.249 -66.6612 -1176.68 GPRESSAVG: 61800 561.035 -62.5741 154.393 -67.1066 607.915 -89.1823 147.266 -72.3499 -1173.09 ENERGY: 61800 6329.1613 12273.6012 5057.6199 255.1385 -113208.7296 1000.2585 1.7458 0.0000 35152.0989 -53139.1055 307.9808 -88291.2044 -52955.1642 308.6487 -12168.0901 -89.8447 455107.6815 -9.8694 -1.3787 SMD 61900 -10.0232 -11.9928 5.62074 0 0 -59.8729 PRESSURE: 61900 -11989.4 -209.301 400.988 -209.301 -11300.6 -448.479 403.241 -424.264 -13059.8 GPRESSURE: 61900 496.586 -53.0492 373.192 -179.953 699.962 -195.001 365.19 -338.765 -1072.07 PRESSAVG: 61900 493.335 -93.0312 117.562 -93.0312 587.553 -58.6072 124.468 -32.2421 -1085.95 GPRESSAVG: 61900 502.635 -99.0887 121.795 -84.9943 591.233 -65.0605 116.874 -25.6964 -1095.39 ENERGY: 61900 6359.2415 12256.4037 5114.0519 247.5473 -113190.3788 1053.1019 1.3103 0.0000 35088.7572 -53069.9649 307.4259 -88158.7222 -52883.9646 308.3950 -12116.6060 41.4922 454888.6361 -1.6885 -0.5080 SMD 62000 -10.0579 -12.4919 5.80909 0 0 -73.0286 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 62000 -12173 191.649 164.973 191.649 -11274.5 114.317 168.776 134.104 -13511.3 GPRESSURE: 62000 287.901 17.5364 138.865 -70.9462 404.068 122.726 270.128 275.724 -1422.66 PRESSAVG: 62000 549.062 -69.5392 196.673 -69.5392 639.763 -143.191 197.121 -120.161 -1115.09 GPRESSAVG: 62000 536.559 -71.3982 198.049 -75.3435 627.046 -146.511 196.315 -122.533 -1103.21 TIMING: 62000 CPU: 1440.37, 0.0233784/step Wall: 1440.37, 0.0233784/step, 38.5614 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62000 6410.9170 12299.1495 5071.3878 241.6992 -113128.8269 1130.0523 1.4238 0.0000 35019.2795 -52954.9178 306.8171 -87974.1973 -52773.8873 308.6142 -12319.5813 -243.5635 455346.3296 24.5794 20.1332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES SMD 62100 -9.97137 -12.9502 5.87312 0 0 -77.5467 PRESSURE: 62100 -11227.5 122.387 -274.062 122.387 -11568 -78.5701 -263.237 -63.4501 -12624.4 GPRESSURE: 62100 929.644 118.428 -155.471 -28.0689 516.002 59.7559 -177.726 110.588 -705.341 PRESSAVG: 62100 575.243 -68.4762 49.589 -68.4762 531.365 47.7269 58.1227 62.3359 -1167.59 GPRESSAVG: 62100 574.58 -52.5227 44.9268 -69.1165 545.241 43.3751 62.9003 59.4504 -1168.84 ENERGY: 62100 6358.1569 12229.6020 5101.4780 239.2945 -113318.2255 1167.9710 1.9386 0.0000 35217.9286 -53001.8559 308.5576 -88219.7846 -52814.8683 308.5624 -11806.6203 246.7685 455820.6957 -20.3290 -16.3399 SMD 62200 -10.2512 -12.724 5.83222 0 0 -74.7746 PRESSURE: 62200 -11866.3 -198.075 -180.694 -198.075 -12151.9 -322.908 -175.125 -298.308 -13267.6 GPRESSURE: 62200 368.912 -155.738 -90.2531 -48.5385 233.222 -101.387 -3.52901 131.574 -1292.8 PRESSAVG: 62200 525.65 -6.536 -74.9028 -6.536 551.428 -79.6955 -67.837 -60.2212 -1035.04 GPRESSAVG: 62200 534.905 -15.6819 -71.5908 3.10149 556.303 -84.7045 -64.0186 -52.1013 -1039.65 ENERGY: 62200 6343.1210 12210.7043 5092.9339 248.9241 -113435.5482 1281.1457 1.8169 0.0000 35308.4923 -52948.4100 309.3510 -88256.9023 -52756.7506 308.7767 -12428.6087 -230.2233 455909.5475 14.0120 17.1853 SMD 62300 -10.0899 -12.5584 5.51641 0 0 -52.9018 PRESSURE: 62300 -11982.4 -196.749 314.295 -196.749 -11466.6 -437.101 317.069 -407.85 -13002.1 GPRESSURE: 62300 469.107 -181.547 207.107 -192.82 909.606 -98.9658 262.122 -264.427 -863.408 PRESSAVG: 62300 510.279 -136.439 59.8202 -136.439 633.272 -120.56 67.2107 -93.4685 -1087.33 GPRESSAVG: 62300 509.52 -131.731 66.3487 -137.896 617.674 -116.703 63.5276 -104.301 -1082.3 ENERGY: 62300 6386.4078 12285.7483 5067.0959 246.4804 -113645.3546 1275.1018 2.5226 0.0000 35419.2859 -52962.7119 310.3218 -88381.9978 -52775.0694 309.7606 -12150.3592 171.7682 454896.7821 18.7389 14.9643 SMD 62400 -9.53497 -12.5109 5.24999 0 0 -34.4609 PRESSURE: 62400 -11762.4 201.188 129.716 201.188 -11476.2 -61.7124 129.508 -25.8284 -13195.4 GPRESSURE: 62400 535.043 8.79886 54.552 46.6677 1012.65 11.6095 69.0133 12.4546 -1040.42 PRESSAVG: 62400 477.117 -37.1612 131.815 -37.1612 658.547 -8.75989 130.905 24.5276 -1198.6 GPRESSAVG: 62400 478.991 -38.3411 127.388 -42.8716 661.591 -10.1813 128.775 34.3439 -1200.44 ENERGY: 62400 6446.4655 12256.1043 5028.2935 258.7315 -113397.4497 1230.0139 3.5249 0.0000 35212.3408 -52961.9753 308.5086 -88174.3160 -52780.1776 310.1038 -12144.6841 169.0897 456710.2409 -20.9775 -19.9521 SMD 62500 -8.89724 -11.9781 5.05706 0 0 -21.1255 PRESSURE: 62500 -12010.6 -241.227 -307.858 -241.227 -11541.8 -117.088 -308.884 -89.4882 -13362.9 GPRESSURE: 62500 308.009 -161.761 -175.925 -204.166 727.261 -86.2433 -126.352 27.4414 -1150.77 PRESSAVG: 62500 471.791 -175.826 19.5085 -175.826 623.85 -48.4693 19.6199 -16.9354 -1087.19 GPRESSAVG: 62500 470.368 -175.287 17.5091 -162.822 628.846 -44.141 16.2199 -24.3277 -1082.7 ENERGY: 62500 6296.4229 12197.0313 5070.7795 246.5312 -113191.2147 1031.5902 2.5331 0.0000 35361.3543 -52984.9722 309.8142 -88346.3265 -52794.8195 309.3130 -12305.0822 -38.5013 456968.5543 2.8175 5.5055 SMD 62600 -8.9052 -11.9359 5.22995 0 0 -33.2075 PRESSURE: 62600 -11812 -361.025 -157.662 -361.025 -11702.7 -216.658 -161.171 -193.719 -13608.1 GPRESSURE: 62600 793.273 -173.815 -44.9204 -141.676 824.154 -244.159 -104.948 5.10726 -1017.13 PRESSAVG: 62600 509.32 -50.1106 76.6524 -50.1106 735.031 -121.124 75.7994 -98.6491 -1144 GPRESSAVG: 62600 510.535 -53.5668 72.279 -62.0201 722.452 -118.426 76.5985 -92.5261 -1147.82 ENERGY: 62600 6345.9400 12327.2051 5011.3717 238.8304 -113442.8562 1337.5142 2.4470 0.0000 35332.3239 -52847.2239 309.5598 -88179.5478 -52665.2535 308.6223 -12374.2809 200.0997 456667.0644 33.4507 28.3875 SMD 62700 -9.0968 -12.4475 5.30252 0 0 -38.3192 PRESSURE: 62700 -11890.5 -496.649 174.395 -496.649 -11386.5 -38.2574 172.483 -14.4473 -13239.1 GPRESSURE: 62700 502.053 -174.147 270.744 -214.94 703.761 -70.9216 99.4904 -30.5441 -1223.33 PRESSAVG: 62700 475.916 -41.6693 48.323 -41.6693 751.994 -117.853 47.5931 -94.5017 -1213.1 GPRESSAVG: 62700 475.043 -44.7651 52.3778 -34.3004 750.061 -123.9 44.642 -81.1779 -1219.21 ENERGY: 62700 6331.6241 12445.4304 5012.7369 252.7095 -113283.9313 1168.0263 2.5935 0.0000 35210.7291 -52860.0815 308.4945 -88070.8106 -52670.3944 309.4437 -12172.0218 -5.8389 456433.2683 4.9360 1.9659 SMD 62800 -9.35331 -12.8232 5.42708 0 0 -47.0426 PRESSURE: 62800 -11086.4 -156.209 -26.8181 -156.209 -11512.4 -292.982 -22.3051 -268.991 -12795.4 GPRESSURE: 62800 964.6 -44.6805 226.078 170.32 676.094 -107.435 60.5316 -270.074 -1016.81 PRESSAVG: 62800 571.885 -45.3651 85.8755 -45.3651 734.731 -98.4714 87.5888 -71.5223 -1180.59 GPRESSAVG: 62800 563.552 -39.4831 85.7115 -52.4539 739.585 -87.4697 91.9858 -88.1595 -1178.92 ENERGY: 62800 6274.5604 12228.6229 5041.2303 253.8953 -113447.4163 1299.5471 3.3563 0.0000 35481.4026 -52864.8015 310.8660 -88346.2041 -52677.4961 310.0762 -11798.0572 207.9600 455590.1095 42.0093 41.4043 SMD 62900 -9.5906 -12.7856 5.25985 0 0 -35.4932 PRESSURE: 62900 -11948.4 -226.909 -35.4815 -226.909 -11591.1 93.0442 -29.7707 113.434 -13315.9 GPRESSURE: 62900 265.09 1.54595 158.76 -72.1959 404.296 29.5803 22.3924 5.18088 -1372.11 PRESSAVG: 62900 473.208 -95.2411 76.3422 -95.2411 621.531 -157.41 77.4338 -130.995 -1109.35 GPRESSAVG: 62900 474.869 -98.5209 84.9159 -91.5925 628.664 -158.663 75.4829 -136.181 -1109.39 ENERGY: 62900 6331.6620 12273.4341 5076.5015 234.2852 -113283.9087 1155.5172 2.3205 0.0000 35231.4208 -52978.7674 308.6758 -88210.1882 -52790.0832 309.7542 -12285.1117 -234.2405 456496.7772 -4.8693 -1.9518 SMD 63000 -9.78214 -12.3776 5.20579 0 0 -31.807 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 63000 -11543.2 -286.486 -313.838 -286.486 -10690.8 -177.691 -302.561 -157.592 -13383.8 GPRESSURE: 63000 741.401 62.2772 -150.803 -108.133 1177.7 -122.606 -86.7091 -194.055 -1191.72 PRESSAVG: 63000 430.158 -119.45 56.6505 -119.45 620.881 -149.951 67.1571 -131.379 -1066.73 GPRESSAVG: 63000 435.545 -112.534 55.9951 -118.451 616.307 -152.163 71.8513 -123.473 -1060.08 TIMING: 63000 CPU: 1463.54, 0.0231666/step Wall: 1463.54, 0.0231666/step, 38.2056 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63000 6427.7185 12252.4552 5072.0638 249.4085 -113569.0671 1383.4556 2.1050 0.0000 35259.2526 -52922.6079 308.9196 -88181.8605 -52743.2383 309.0304 -11872.6106 242.4602 455344.7941 -5.2306 -2.7416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES SMD 63100 -10.0606 -12.3251 5.44381 0 0 -48.4135 PRESSURE: 63100 -11798.6 -88.3672 -17.4036 -88.3672 -11489.4 -85.5499 -8.13624 -76.8854 -13788 GPRESSURE: 63100 367.79 -80.3305 -84.7359 -58.3577 615.261 -145.57 -19.0833 -170.669 -1508.1 PRESSAVG: 63100 526.279 -173.095 -38.4536 -173.095 619.145 16.416 -27.4622 33.0799 -1098.17 GPRESSAVG: 63100 518.822 -185.672 -41.6823 -166.583 620.705 11.0145 -35.5379 29.6462 -1102.08 ENERGY: 63100 6423.6491 12291.8752 5025.3749 240.8486 -113400.4392 1268.8649 1.2290 0.0000 35194.8137 -52953.7839 308.3551 -88148.5976 -52763.2523 309.8817 -12358.7038 -175.0174 454983.6649 15.7517 12.4827 SMD 63200 -10.0113 -12.5342 5.5724 0 0 -57.4171 PRESSURE: 63200 -11809.8 -539.136 112.158 -539.136 -11516.9 184.222 121.24 191.013 -12765.4 GPRESSURE: 63200 508.351 -348.832 299.932 -413.842 826.792 52.5288 104.769 -201.297 -737.614 PRESSAVG: 63200 501.657 -196.222 56.6915 -196.222 695.759 -57.66 62.8276 -52.3623 -1182.82 GPRESSAVG: 63200 509.272 -188.97 63.9319 -207.148 693.453 -47.1896 77.9886 -58.1432 -1182.83 ENERGY: 63200 6448.1703 12272.8653 5092.5549 247.2763 -113400.2781 1121.3854 1.0425 0.0000 35281.2338 -52935.7495 309.1122 -88216.9833 -52751.4566 310.6769 -12030.6882 199.1764 455144.4228 4.8654 6.6326 SMD 63300 -9.44237 -12.3626 5.47911 0 0 -51.0051 PRESSURE: 63300 -11950.2 57.4617 -5.6375 57.4617 -11566.6 -178.662 11.6301 -174.838 -12985 GPRESSURE: 63300 479.516 42.2636 68.6305 112.031 748.552 -78.4353 -24.1039 46.6257 -861.843 PRESSAVG: 63300 475.328 -206.4 119.905 -206.4 619.068 -67.568 131.755 -62.1268 -1237.26 GPRESSAVG: 63300 470.753 -208.124 108.944 -209.048 626.91 -66.2322 117.807 -60.8518 -1237.7 ENERGY: 63300 6406.6137 12195.1503 5027.4178 245.3283 -113404.2481 1187.1126 1.3182 0.0000 35411.8533 -52929.4539 310.2566 -88341.3072 -52737.5500 309.7072 -12167.2516 122.0749 454810.0041 -47.6225 -46.6797 SMD 63400 -9.90876 -12.4901 4.92535 0 0 -12.5998 PRESSURE: 63400 -12135.7 -200.973 -199.945 -200.973 -11558.4 84.2824 -191.066 84.6368 -13921.2 GPRESSURE: 63400 168.471 -150.232 -284.923 -190.748 517.436 120.802 18.6112 107.927 -1547.36 PRESSAVG: 63400 501.584 -145.522 90.7347 -145.522 661.735 -30.3996 106.079 -31.5429 -1188.8 GPRESSAVG: 63400 500.925 -147.636 93.0833 -145.914 659.214 -24.8346 108.055 -29.2675 -1192.02 ENERGY: 63400 6429.2921 12328.9646 5100.0368 238.9731 -113228.7201 892.4865 1.4011 0.0000 35314.7648 -52922.8011 309.4060 -88237.5660 -52734.1302 309.7852 -12538.4127 -287.1524 454723.9610 -8.4932 -10.6273 SMD 63500 -10.5941 -13.0927 4.68958 0 0 3.71171 PRESSURE: 63500 -11609.3 -76.9726 324.328 -76.9726 -11240.3 -120.978 329.789 -118.565 -13174.2 GPRESSURE: 63500 684.015 -71.2664 352.455 -153.12 846.173 -64.1988 254.417 -262.791 -1012.81 PRESSAVG: 63500 571.488 -198.989 79.41 -198.989 618.37 15.8356 85.1389 14.6532 -1176.13 GPRESSAVG: 63500 575.385 -189.571 82.7885 -201.038 620.729 2.03589 91.0815 18.8463 -1179.48 ENERGY: 63500 6423.2469 12252.8314 5060.9036 237.8074 -113522.6344 1218.1239 0.6260 0.0000 35438.9643 -52890.1309 310.4942 -88329.0952 -52708.2734 309.9515 -12007.9330 172.4589 453487.1887 4.5766 5.5456 SMD 63600 -10.2753 -13.0736 4.87563 0 0 -9.28423 PRESSURE: 63600 -11840.6 -269.112 210.185 -269.112 -11805.1 216.543 215.251 224.859 -13287.7 GPRESSURE: 63600 380.221 -138.436 54.2451 -498.823 312.953 43.153 95.4151 275.56 -1362.26 PRESSAVG: 63600 521.173 -202.824 115.242 -202.824 617.692 -16.6961 120.191 -10.8208 -1171.95 GPRESSAVG: 63600 522.106 -213.036 108.434 -197.186 613.629 -17.1002 126.072 -18.6234 -1167.22 ENERGY: 63600 6467.1353 12247.5009 5096.7970 265.0144 -113210.5890 944.9002 1.3431 0.0000 35408.9490 -52778.9491 310.2312 -88187.8981 -52589.4549 311.0430 -12311.1221 -223.0298 455268.4064 -11.0272 -10.4953 SMD 63700 -10.4084 -12.5413 4.99421 0 0 -17.593 PRESSURE: 63700 -12521.4 -419.113 223.617 -419.113 -11681.7 90.8482 227.537 89.5731 -13366.3 GPRESSURE: 63700 174.254 -119.849 47.5504 -345.744 760.823 28.0981 205.788 166.977 -1382.15 PRESSAVG: 63700 552.245 -180.981 204.707 -180.981 674.758 26.5662 207.674 31.1232 -1199.65 GPRESSAVG: 63700 554.607 -188.828 209.768 -175.346 674.996 23.4419 194 37.7786 -1200.94 ENERGY: 63700 6489.6146 12346.0873 5104.6566 246.5332 -113401.5094 1050.5870 0.4108 0.0000 35361.9567 -52801.6633 309.8195 -88163.6200 -52613.7024 309.5202 -12523.1614 -149.0246 455282.7920 9.1172 9.5546 SMD 63800 -10.5053 -12.8906 5.4046 0 0 -46.1761 PRESSURE: 63800 -11972.7 178.952 178.232 178.952 -11311.9 -6.06621 174.526 -8.31048 -13195.6 GPRESSURE: 63800 463.098 157.022 169.037 114.813 797.373 30.4242 239.115 -127.601 -1106.65 PRESSAVG: 63800 567.41 -153.615 64.5441 -153.615 642.839 -25.9176 65.0631 -27.2169 -1135.49 GPRESSAVG: 63800 559.564 -156.838 55.1021 -156.434 641.957 -17.4643 73.287 -34.6255 -1132.21 ENERGY: 63800 6423.1155 12359.8215 5079.0791 232.5127 -113188.5464 1084.9718 0.4801 0.0000 35212.8663 -52795.6993 308.5132 -88008.5656 -52613.3535 309.9690 -12160.0247 51.2727 456339.8238 24.9209 23.1048 SMD 63900 -10.0835 -13.1039 5.53408 0 0 -55.2411 PRESSURE: 63900 -12260.2 -77.6578 -14.5708 -77.6578 -11393.6 228.483 -5.16658 232.578 -13975.8 GPRESSURE: 63900 266.522 50.7774 153.54 16.0997 463.386 133.89 33.3564 188.935 -1676.32 PRESSAVG: 63900 610.453 -105.044 114.454 -105.044 537.067 110.586 117.518 112.687 -1175.36 GPRESSAVG: 63900 612.203 -87.2481 125.461 -107.85 538.513 106.634 121.415 101.769 -1178.7 ENERGY: 63900 6411.4467 12227.4196 5091.2258 264.8394 -113246.3350 1050.9443 0.6126 0.0000 35432.4005 -52767.4461 310.4367 -88199.8467 -52576.8191 309.2991 -12543.1956 -315.4722 455712.1181 -9.2784 -9.3292 SMD 64000 -10.4736 -12.2593 5.38034 0 0 -44.6289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 64000 -11318.9 -282.48 692.204 -282.48 -11449.2 -152.021 704.411 -144.91 -13130.8 GPRESSURE: 64000 1055.48 -193.158 587.322 -35.3554 888.183 -235.279 440.596 -194.809 -896.08 PRESSAVG: 64000 621.203 -116.858 248.521 -116.858 543.224 6.08421 260.85 10.7397 -1115.11 GPRESSAVG: 64000 625.193 -111.234 230.771 -127.131 540.002 -4.04321 252.819 29.8956 -1108.13 TIMING: 64000 CPU: 1486.66, 0.0231233/step Wall: 1486.66, 0.0231233/step, 38.1278 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64000 6402.6891 12209.6674 5059.5047 241.0537 -113326.4762 1260.2206 0.9215 0.0000 35360.4958 -52791.9234 309.8067 -88152.4192 -52606.1546 310.5160 -11966.3229 349.1957 454140.6355 16.4375 19.0230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES SMD 64100 -9.72283 -12.5294 5.77415 0 0 -72.0599 PRESSURE: 64100 -11391.9 -286.781 156.875 -286.781 -11823.8 -227.544 163.496 -223.113 -12831.9 GPRESSURE: 64100 805.522 -96.8688 117.932 -217.327 544.653 -124.467 -61.8835 -282.536 -865.326 PRESSAVG: 64100 512.448 -112.553 196.857 -112.553 577.05 -102.176 205.982 -95.722 -1037.39 GPRESSAVG: 64100 511.191 -123.702 215.539 -96.9515 568.741 -83.9321 188.927 -93.284 -1049.23 ENERGY: 64100 6471.3684 12181.8460 5096.7226 245.3487 -112974.2894 916.7374 1.3137 0.0000 35202.9043 -52858.0484 308.4260 -88060.9528 -52671.9841 309.8941 -12015.8665 161.6165 455376.4816 17.3691 10.2337 SMD 64200 -9.72237 -12.6156 5.56447 0 0 -57.561 PRESSURE: 64200 -12291.3 -416.22 -46.3212 -416.22 -11835.2 520.725 -42.1948 526.032 -13493.7 GPRESSURE: 64200 200.342 -343.898 5.39423 -316.067 537.451 278.47 112.411 149.62 -1239.06 PRESSAVG: 64200 470.52 -72.7421 142.635 -72.7421 536.369 40.0765 147.115 45.6607 -1059.69 GPRESSAVG: 64200 471.944 -72.0837 138.456 -78.4312 536.367 32.6739 158.733 32.0866 -1059.71 ENERGY: 64200 6489.0434 12223.8703 5015.8396 267.0304 -113126.2510 1035.5976 1.0230 0.0000 35300.8578 -52792.9888 309.2842 -88093.8466 -52608.6668 309.5934 -12540.0853 -167.0883 454599.8298 -17.6018 -17.1330 LDB: ============= START OF LOAD BALANCING ============== 1535.66 LDB: ============== END OF LOAD BALANCING =============== 1535.67 SMD 64300 -9.60945 -12.0082 5.0811 0 0 -24.0468 PRESSURE: 64300 -11802.9 -83.1118 50.7966 -83.1118 -11478.6 -53.7013 51.8313 -53.304 -13965.6 GPRESSURE: 64300 413.075 314.581 42.5804 134.758 680.031 -196.583 21.3699 -203.219 -1770.21 PRESSAVG: 64300 615.941 -50.5726 136.809 -50.5726 496.117 -53.6659 137.949 -52.6173 -1098.15 GPRESSAVG: 64300 618.359 -48.5541 143.776 -56.1859 498.497 -69.8042 130.565 -37.4399 -1091.8 ENERGY: 64300 6445.0320 12267.2100 5047.4365 246.2468 -113164.5560 1066.7193 1.1459 0.0000 35228.1245 -52862.6410 308.6469 -88090.7655 -52673.1883 309.8650 -12415.6788 -225.7025 455045.1168 4.6373 8.3512 LDB: ============= START OF LOAD BALANCING ============== 1537.97 LDB: TIME 1537.97 LOAD: AVG 1.53387 MAX 1.5764 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25527 LDB: TIME 1537.97 LOAD: AVG 1.53387 MAX 1.5764 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25527 LDB: ============== END OF LOAD BALANCING =============== 1537.97 SMD 64400 -9.59166 -11.8118 5.25634 0 0 -36.2918 PRESSURE: 64400 -11001.5 -370.954 443.28 -370.954 -11530.5 -211.488 444.042 -204.479 -13266.4 GPRESSURE: 64400 660.278 59.8656 190.804 -150.928 812.495 -257.025 268.207 -246.11 -1002.16 PRESSAVG: 64400 579.813 -38.652 95.4124 -38.652 467.349 -67.546 96.2778 -65.7978 -1183.1 GPRESSAVG: 64400 574.819 -37.8693 82.7547 -31.3259 464.931 -49.7796 109.122 -75.506 -1181.91 ENERGY: 64400 6361.7948 12325.3583 5127.8744 253.6907 -113094.7190 1069.4694 1.2227 0.0000 35150.8342 -52804.4745 307.9697 -87955.3087 -52617.0891 309.5690 -11932.8054 156.8701 455815.2513 -45.3135 -47.3855 SMD 64500 -9.23982 -12.0093 5.05956 0 0 -22.6893 PRESSURE: 64500 -11712 -161.42 543.364 -161.42 -11568.9 -15.7478 546.42 3.03088 -13159.3 GPRESSURE: 64500 547.026 68.0779 419.455 -183.603 434.414 125.518 286.073 -184.622 -982.191 PRESSAVG: 64500 607.157 43.6461 112.249 43.6461 510.438 -121.573 114.413 -107.656 -1065.26 GPRESSAVG: 64500 611.121 41.5636 111.533 48.5815 511.409 -130.999 114.868 -90.4879 -1069.25 ENERGY: 64500 6434.3534 12265.8064 5076.1101 246.5855 -113355.1588 1075.3815 1.5035 0.0000 35473.7436 -52781.6749 310.7989 -88255.4184 -52598.4940 310.2379 -12146.7319 -0.2503 454270.8962 17.4447 17.7603 SMD 64600 -9.55873 -12.127 4.89276 0 0 -11.1693 PRESSURE: 64600 -11857.6 -87.3149 -106.938 -87.3149 -11812.8 252.848 -101.173 272.351 -13460.3 GPRESSURE: 64600 374.295 -154.778 -166.06 -58.4918 399.058 324.521 -223.708 357.806 -1298.94 PRESSAVG: 64600 595.923 -25.9458 36.5963 -25.9458 448.815 -91.1177 39.6242 -74.2595 -1117.09 GPRESSAVG: 64600 603.458 -16.222 42.4694 -41.8779 448.74 -83.0089 44.8379 -81.2011 -1114.89 ENERGY: 64600 6520.0801 12321.6656 5124.0271 263.2663 -113371.7199 1392.2884 1.0288 0.0000 35053.3727 -52695.9908 307.1159 -87749.3636 -52516.0842 309.9046 -12376.9228 -175.1953 454772.2962 -24.1165 -20.8974 SMD 64700 -9.49923 -12.0536 4.90695 0 0 -12.2245 PRESSURE: 64700 -12001.8 -198.881 257.266 -198.881 -11556 -135.797 264.284 -116.318 -13228.8 GPRESSURE: 64700 266.417 -35.1929 80.9211 -116.217 577.103 -196.586 -57.6802 -33.4805 -1028.28 PRESSAVG: 64700 643.674 -7.42805 45.2396 -7.42805 461.825 65.3206 51.4986 84.8866 -1098.12 GPRESSAVG: 64700 645.832 -2.90384 38.4229 -9.69665 465.443 61.4632 49.7565 81.6281 -1103.07 ENERGY: 64700 6470.4010 12192.2611 5034.1767 257.2581 -113077.9727 1006.4474 1.5383 0.0000 35453.4377 -52662.4523 310.6210 -88115.8900 -52468.1027 310.0645 -12262.1827 -61.5861 455816.8341 2.4613 2.7366 SMD 64800 -9.5503 -11.6782 5.15209 0 0 -29.3267 PRESSURE: 64800 -12140.5 -282.324 -6.49312 -282.324 -11759.1 -108.089 2.72545 -95.5066 -13862.1 GPRESSURE: 64800 303.165 -62.5505 18.6423 -133.481 527.858 146.224 -12.8687 -54.9602 -1557.24 PRESSAVG: 64800 657.975 -137.983 28.2784 -137.983 621.629 11.8772 34.2131 28.552 -1200.18 GPRESSAVG: 64800 648.691 -153.216 28.6781 -119.957 619.94 11.9799 35.2316 19.8924 -1191.51 ENERGY: 64800 6472.7503 12283.1710 5098.7291 238.2135 -113450.8731 1319.1784 1.5041 0.0000 35374.2092 -52663.1174 309.9268 -88037.3266 -52479.7862 310.8155 -12587.2210 -242.0715 454889.9264 26.4743 25.7072 SMD 64900 -9.75399 -11.8758 5.54295 0 0 -56.5528 PRESSURE: 64900 -11360.6 30.7254 -17.7938 30.7254 -11326.3 -279.047 -12.7789 -263.165 -13387.3 GPRESSURE: 64900 1125.23 15.3494 -13.4392 15.2745 908.284 -243.65 -44.5816 -103.689 -990.38 PRESSAVG: 64900 718.04 -75.899 69.8228 -75.899 499.185 30.603 76.4057 45.7579 -1200.49 GPRESSAVG: 64900 712.218 -82.9204 79.6403 -73.0454 505.28 29.7055 67.2365 52.0108 -1205.58 ENERGY: 64900 6391.2258 12206.4016 5102.5984 236.8855 -113406.5172 1283.8325 1.4390 0.0000 35474.4042 -52709.7303 310.8047 -88184.1345 -52511.8416 310.8658 -12024.7350 347.7103 455255.9865 5.5787 3.9732 SMD 65000 -10.2003 -11.996 5.73871 0 0 -70.2229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 65000 -11108.7 -533.502 -422.958 -533.502 -11392.7 280.289 -418.236 296.201 -13219.6 GPRESSURE: 65000 993.296 -358.772 -257.884 -8.82335 603.288 172.189 -153.416 305.06 -980.978 PRESSAVG: 65000 610.53 -143.229 74.7839 -143.229 540.227 105.929 79.737 120.463 -1174.39 GPRESSAVG: 65000 611.151 -137.976 70.4042 -149.693 531.899 102.732 91.2536 120.53 -1174.46 TIMING: 65000 CPU: 1509.71, 0.0230457/step Wall: 1509.71, 0.0230457/step, 37.9933 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65000 6298.3369 12399.5519 5095.4481 254.2537 -113565.3041 1221.3913 1.3416 0.0000 35482.3592 -52812.6214 310.8744 -88294.9806 -52617.0041 310.4543 -11906.9605 205.2022 455493.8597 -7.8783 -10.4687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES SMD 65100 -10.023 -12.2139 5.76247 0 0 -71.9435 PRESSURE: 65100 -11353.6 -261.49 284.837 -261.49 -11835.5 208.846 292.992 214.997 -13349.7 GPRESSURE: 65100 520.557 -177.253 115.135 29.1875 304.625 -19.5946 66.0617 68.4456 -1421.59 PRESSAVG: 65100 697.196 -133.718 4.25493 -133.718 530.733 100.644 8.74848 112.886 -1173.64 GPRESSAVG: 65100 693.971 -128.879 12.9475 -124.576 539.017 97.8205 0.298928 109.423 -1176.52 ENERGY: 65100 6373.3240 12321.4222 5076.0755 246.9700 -113231.7180 1279.2897 1.2803 0.0000 35116.2637 -52817.0926 307.6669 -87933.3563 -52629.8957 310.1927 -12179.6124 -198.8026 455517.8073 18.0966 18.8216 SMD 65200 -9.42534 -12.2886 5.51661 0 0 -54.9307 PRESSURE: 65200 -11010.2 -42.8707 153.915 -42.8707 -11537.6 -116.673 166.274 -107.143 -13080.9 GPRESSURE: 65200 1014.15 27.0188 87.0154 91.7533 621.08 -231.729 38.0983 -31.1647 -1031.39 PRESSAVG: 65200 617.417 -115.669 -3.08225 -115.669 589.028 53.0473 5.88887 58.6943 -1222.43 GPRESSAVG: 65200 615.123 -121.165 -10.2741 -124.1 587.407 52.4831 6.96373 70.617 -1224.12 ENERGY: 65200 6350.0089 12235.9717 5070.4833 259.5655 -113318.9997 1199.0133 1.9475 0.0000 35458.3303 -52743.6791 310.6638 -88202.0095 -52552.5696 310.5582 -11876.2027 201.2775 455781.9019 -5.3277 -7.1952 SMD 65300 -9.51209 -11.5849 6.06617 0 0 -93.183 PRESSURE: 65300 -11340.2 -147.635 -145.359 -147.635 -11921.8 -99.7933 -128.749 -89.5568 -13152.1 GPRESSURE: 65300 552.782 -47.9324 -103.493 -22.7719 537.231 -160.768 -134.355 -119.435 -1162.43 PRESSAVG: 65300 658.501 -25.6747 -50.5304 -25.6747 526.346 115.821 -35.2412 123.802 -1176.9 GPRESSAVG: 65300 662.864 -26.7766 -53.3422 -14.4089 523.755 129.197 -43.9907 116.46 -1173.32 ENERGY: 65300 6481.2420 12363.4287 5082.9078 257.6832 -113235.3375 1013.8042 3.6384 0.0000 35325.6106 -52707.0228 309.5010 -88032.6334 -52515.6935 311.2480 -12138.0353 -24.1383 455388.1331 2.6484 4.4344 SMD 65400 -9.28588 -11.4959 6.33567 0 0 -111.977 PRESSURE: 65400 -10906.7 22.5392 182.155 22.5392 -11897.9 -129.967 195.502 -117.443 -13126.5 GPRESSURE: 65400 978.351 -133.435 328.701 -113.186 572.598 -150.066 34.2187 -53.8385 -1123.27 PRESSAVG: 65400 719.687 -85.3262 27.0203 -85.3262 415.014 -47.5981 44.523 -36.6971 -1078.42 GPRESSAVG: 65400 722.011 -84.6045 32.3199 -92.8146 419.652 -48.0774 45.6173 -45.2006 -1081.67 ENERGY: 65400 6481.6634 12203.3676 5082.1486 257.2144 -113330.7159 1232.5351 3.1338 0.0000 35360.7929 -52709.8600 309.8093 -88070.6529 -52521.9057 309.9063 -11977.0444 142.5594 455316.8686 18.7599 19.9975 SMD 65500 -9.63588 -12.152 5.59156 0 0 -60.3467 PRESSURE: 65500 -10706.8 -132.783 -116.687 -132.783 -11476.4 83.9624 -101.562 97.6362 -12977.8 GPRESSURE: 65500 1127.87 -186.739 -121.597 -301.36 712.314 -10.0939 -196.317 148.198 -956.32 PRESSAVG: 65500 619.906 -127.262 131.731 -127.262 544.802 26.5582 148.779 41.301 -1224.4 GPRESSAVG: 65500 630.384 -131.629 125.234 -138.2 534.139 18.1223 154.284 56.6041 -1223.93 ENERGY: 65500 6373.7104 12362.8471 5111.2879 246.1126 -113280.9813 1212.3473 3.0989 0.0000 35245.8940 -52725.6831 308.8026 -87971.5770 -52537.6714 310.2439 -11720.3374 294.6226 455936.3281 -19.8969 -19.8039 SMD 65600 -10.3469 -12.8341 5.72364 0 0 -69.5932 PRESSURE: 65600 -11612.8 -110.086 64.1207 -110.086 -11547.4 16.0439 73.1327 30.7364 -13215.3 GPRESSURE: 65600 618.662 -68.6957 99.0089 -227.925 931.891 -161.277 49.8275 28.3356 -1195.11 PRESSAVG: 65600 695.51 -95.6063 44.6903 -95.6063 537.339 -9.23317 56.5519 5.64851 -1162.38 GPRESSAVG: 65600 688.32 -94.7064 37.0697 -87.1691 538.185 -6.92817 61.2835 -2.11143 -1156.77 ENERGY: 65600 6506.6572 12209.2684 5113.6176 244.6978 -113341.7729 1162.2836 1.6673 0.0000 35332.5730 -52771.0081 309.5620 -88103.5811 -52585.9473 310.0803 -12125.1351 118.4817 454976.4408 23.4892 23.2446 SMD 65700 -10.1512 -13.5528 5.56843 0 0 -58.8785 PRESSURE: 65700 -10985.8 -317.015 166.93 -317.015 -11676.7 -177.347 183.918 -171.772 -13120.2 GPRESSURE: 65700 1107.8 -133.199 404.723 -157.495 502.313 -101.931 176.936 6.91464 -1186.31 PRESSAVG: 65700 768.96 -104.912 69.7265 -104.912 402.368 -90.5075 83.7602 -79.6533 -1217.06 GPRESSAVG: 65700 765.757 -96.2792 73.8326 -108.807 406.491 -90.7718 74.1709 -70.5713 -1214.9 ENERGY: 65700 6406.4804 12345.9568 5045.0074 239.9944 -113437.3801 1316.3619 2.9338 0.0000 35371.4244 -52709.2209 309.9024 -88080.6454 -52523.1146 310.3412 -11927.5883 141.2682 455347.3002 -15.2424 -14.2177 SMD 65800 -10.6552 -13.2728 5.74642 0 0 -71.315 PRESSURE: 65800 -10866 -472.491 125.89 -472.491 -12016.7 -170.346 139.267 -153.481 -13275 GPRESSURE: 65800 1172.55 -262.393 67.8684 -414.025 174.925 -235.035 167.193 -83.9574 -1135.24 PRESSAVG: 65800 808.432 -169.207 -35.0413 -169.207 339.221 -201.869 -21.0485 -190.647 -1202.14 GPRESSAVG: 65800 810.204 -175.386 -29.3658 -155.159 340.096 -190.584 -18.234 -200.119 -1204.32 ENERGY: 65800 6338.5972 12223.0486 5075.5438 251.2425 -113012.1377 1052.0206 3.0909 0.0000 35264.4766 -52804.1175 308.9654 -88068.5941 -52609.5137 310.4917 -12052.5356 70.7436 455625.5617 -18.1621 -18.0064 SMD 65900 -9.97509 -13.1147 5.9352 0 0 -84.5006 PRESSURE: 65900 -11715.8 304.847 193.864 304.847 -12398.8 69.0994 212.425 83.9428 -13723.7 GPRESSURE: 65900 413.864 27.5215 106.074 66.1725 322.658 -92.3739 310.173 57.9427 -1462 PRESSAVG: 65900 767.238 -97.5381 -41.419 -97.5381 431.443 -49.2208 -25.2365 -33.697 -1188.83 GPRESSAVG: 65900 768.442 -109.901 -42.53 -102.257 436.264 -56.3938 -25.4912 -36.8826 -1189.41 ENERGY: 65900 6418.2540 12288.6542 5071.9880 238.5931 -112915.7180 787.2088 3.8372 0.0000 35447.6160 -52659.5666 310.5700 -88107.1826 -52468.3890 309.8786 -12612.7785 -241.8278 455847.8139 3.2842 5.0980 SMD 66000 -10.1538 -12.6921 5.8512 0 0 -78.7334 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 66000 -11742.7 455.985 -48.4842 455.985 -12143.3 210.565 -36.3304 229.761 -12938 GPRESSURE: 66000 574.021 209.993 -70.821 95.5457 359.86 233.633 237.604 131.132 -928.418 PRESSAVG: 66000 708.62 -44.1479 5.1773 -44.1479 456.092 -86.1718 21.9958 -65.2926 -1214.24 GPRESSAVG: 66000 707.226 -29.1567 -1.44707 -47.3815 452.933 -82.5775 27.9774 -56.3909 -1215.95 TIMING: 66000 CPU: 1532.87, 0.0231605/step Wall: 1532.87, 0.0231605/step, 38.1762 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66000 6421.9461 12315.2579 5048.3658 229.8826 -113225.8255 1158.9372 3.9990 0.0000 35306.7727 -52740.6641 309.3360 -88047.4369 -52557.9552 310.2036 -12274.6617 1.8212 455062.2774 -16.5102 -18.5976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES SMD 66100 -10.0421 -12.1507 5.63102 0 0 -63.5055 PRESSURE: 66100 -11198.2 293.106 -369.68 293.106 -12393.8 -516.61 -356.626 -504.041 -13289.9 GPRESSURE: 66100 678.813 -61.6135 -81.1296 100.329 217.342 -216.821 -175.69 -442.258 -1226.56 PRESSAVG: 66100 677.675 44.663 -41.2395 44.663 424.986 -49.2785 -29.4826 -32.9205 -1092.92 GPRESSAVG: 66100 673.885 38.8847 -28.1332 49.9345 419.785 -51.3337 -43.0815 -39.0415 -1097.05 ENERGY: 66100 6473.9753 12243.7929 5038.7448 235.4647 -113136.6246 1040.7587 1.8448 0.0000 35383.0272 -52719.0163 310.0041 -88102.0436 -52528.7444 310.0398 -12293.9313 -110.1348 455275.7527 3.2477 -1.1283 SMD 66200 -9.43499 -11.9929 5.64542 0 0 -64.5753 PRESSURE: 66200 -11472 -52.2731 -322.448 -52.2731 -11941.6 -89.73 -309.605 -68.9132 -12705.7 GPRESSURE: 66200 859.741 22.3822 -279.379 -111.034 420.01 7.01617 -171.897 -140.818 -829.369 PRESSAVG: 66200 772.11 -40.3815 60.0462 -40.3815 433.317 -115.41 72.8946 -98.8712 -1210.43 GPRESSAVG: 66200 771.182 -39.4479 60.1052 -38.1698 438.668 -118.199 69.2033 -107.144 -1212.73 ENERGY: 66200 6361.9773 12222.2957 5060.3401 252.9890 -113042.8565 1013.5458 3.1822 0.0000 35477.1689 -52651.3575 310.8289 -88128.5263 -52457.2369 309.7002 -12039.8003 150.1271 455810.2527 -1.6687 -0.9586 SMD 66300 -9.22647 -11.8846 5.77299 0 0 -73.5082 PRESSURE: 66300 -11582.9 41.3912 -253.368 41.3912 -11922.1 -204.438 -245.332 -186.158 -13384.5 GPRESSURE: 66300 318.523 -24.2581 -89.8886 50.2938 224.787 -137.135 145.251 -91.1749 -1631.68 PRESSAVG: 66300 691.21 -17.2785 3.31613 -17.2785 512.075 -105.277 13.3049 -85.2694 -1096.94 GPRESSAVG: 66300 689.001 -21.5753 -0.771899 -25.6348 501.634 -110.124 33.8951 -72.706 -1095.54 ENERGY: 66300 6396.3257 12264.8652 5013.8432 235.0087 -112825.2224 713.0011 1.9848 0.0000 35438.8104 -52761.3831 310.4928 -88200.1935 -52568.7834 310.2084 -12296.5221 -362.7917 456479.3725 35.4487 31.6980 SMD 66400 -9.23504 -11.8938 5.70187 0 0 -68.636 PRESSURE: 66400 -11387.8 -1.26105 87.2785 -1.26105 -11847.9 337.515 97.3946 350.359 -13342 GPRESSURE: 66400 643.817 -19.0836 175.588 41.7866 328.115 179.102 257.588 205.54 -1273.58 PRESSAVG: 66400 716.561 -78.2714 115.132 -78.2714 460.312 -13.1205 123.656 4.54433 -1181.6 GPRESSAVG: 66400 723.923 -60.7015 110.442 -84.7963 458.408 -9.26559 112.661 5.60734 -1180.98 ENERGY: 66400 6504.9271 12209.1376 5074.4417 242.5387 -113259.7877 1122.5908 1.6181 0.0000 35282.3941 -52822.1396 309.1224 -88104.5337 -52639.1517 309.7706 -12192.5873 -100.5506 456277.2789 -1.5743 0.4499 SMD 66500 -9.38147 -12.0104 5.56124 0 0 -58.9352 PRESSURE: 66500 -11994.2 -219.54 -236.912 -219.54 -11643.9 -493.18 -228.784 -477.605 -13309.7 GPRESSURE: 66500 239.343 -45.1533 133.455 -188.436 278.031 -361.654 40.3085 -302.101 -1282.6 PRESSAVG: 66500 648.847 -61.4039 -46.2538 -61.4039 385.063 28.2715 -37.8702 42.2382 -1082.69 GPRESSAVG: 66500 645.206 -60.6194 -41.0758 -53.9134 393.411 28.1003 -32.1905 37.4875 -1073.64 ENERGY: 66500 6419.1447 12315.6411 5027.9302 253.1384 -112977.8636 923.1977 1.3023 0.0000 35131.3277 -52906.1814 307.7988 -88037.5091 -52715.7483 309.2159 -12315.9267 -255.0759 456554.4443 -16.2594 -11.6748 SMD 66600 -9.51684 -12.1067 5.50203 0 0 -54.8902 PRESSURE: 66600 -11641.6 -0.992661 14.3714 -0.992661 -11120.1 -412.487 22.9238 -381.092 -12951.9 GPRESSURE: 66600 636.311 -108.145 100.36 -1.29812 809.681 -38.6046 167.482 -113.681 -908.001 PRESSAVG: 66600 613.304 -60.1314 3.56065 -60.1314 545.543 -88.1692 11.164 -61.1179 -1122.36 GPRESSAVG: 66600 616.739 -71.9236 8.1287 -54.4239 549.908 -89.3014 2.86268 -60.0249 -1124.24 ENERGY: 66600 6309.0472 12117.0130 5071.6573 254.5143 -113246.2662 1136.5137 2.8774 0.0000 35409.1718 -52945.4713 310.2331 -88354.6432 -52749.1596 309.1717 -11904.5305 179.3301 455451.1831 12.1617 14.1366 SMD 66700 -9.73282 -12.2371 4.98375 0 0 -18.9502 PRESSURE: 66700 -11655.1 -50.1778 -64.1896 -50.1778 -11968.4 -210.279 -53.8892 -184.264 -13078.5 GPRESSURE: 66700 591.748 -81.5305 -75.3392 -7.02415 466.968 -23.9491 31.3647 -276.742 -1198.52 PRESSAVG: 66700 525.545 -66.5817 77.9361 -66.5817 596.687 -116.213 86.8517 -92.4186 -1035.62 GPRESSAVG: 66700 526.558 -68.194 60.9495 -78.0269 602.606 -105.357 100.454 -101.247 -1039.92 ENERGY: 66700 6403.0357 12305.0716 5053.3306 271.5745 -113123.8455 1060.7090 2.8138 0.0000 35151.2845 -52876.0258 307.9737 -88027.3104 -52691.7898 309.4889 -12233.9934 -46.6006 455686.4783 28.8700 29.7492 SMD 66800 -9.79996 -13.1232 5.27125 0 0 -38.9952 PRESSURE: 66800 -12019.3 -267.191 168.566 -267.191 -11734 217.649 174.327 235.97 -12837.3 GPRESSURE: 66800 948.695 -98.9747 328.74 -173.451 973.776 50.4805 412.974 64.4332 -812.277 PRESSAVG: 66800 486.131 -10.4915 42.2271 -10.4915 495.307 -114.116 49.7805 -90.5961 -1110.78 GPRESSAVG: 66800 482.438 -3.26245 52.9023 -7.79814 492.344 -122.937 35.7754 -75.7873 -1110.19 ENERGY: 66800 6444.4090 12190.5462 5015.2530 237.5792 -113285.7959 1213.2444 1.5907 0.0000 35279.8962 -52903.2774 309.1005 -88183.1735 -52721.0128 309.8239 -12196.8593 370.0647 454443.3240 -43.1140 -45.1358 SMD 66900 -9.94581 -13.1345 4.98374 0 0 -19.089 PRESSURE: 66900 -12342.6 -406.434 -85.4125 -406.434 -12698.8 213.283 -81.5758 238.455 -13989 GPRESSURE: 66900 183.753 -389.569 119.304 -328.477 -135.331 -175.809 -179.496 -208.172 -1798.07 PRESSAVG: 66900 578.974 -81.0221 138.494 -81.0221 447.802 -99.0373 142.228 -73.8688 -985.791 GPRESSAVG: 66900 583.362 -76.0829 135.84 -74.0307 442.382 -99.8534 150.355 -90.4348 -991.106 ENERGY: 66900 6458.8419 12339.7399 4977.9055 257.1092 -112968.0531 862.1384 2.0274 0.0000 35103.7994 -52966.4914 307.5577 -88070.2908 -52789.0400 310.0676 -13010.0982 -583.2170 455612.4210 13.6619 11.5458 SMD 67000 -9.98264 -13.2625 5.26361 0 0 -38.6029 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 67000 -11629.1 23.7148 103.118 23.7148 -11889.4 -119.505 107.156 -96.9023 -13337.2 GPRESSURE: 67000 657.444 -47.3554 217.239 227.122 550.416 -262.093 46.9372 -216.107 -1100.85 PRESSAVG: 67000 459.258 -48.0513 78.9479 -48.0513 586.007 -15.4252 83.024 9.80505 -1023.36 GPRESSAVG: 67000 440.227 -49.7095 87.2062 -51.7473 582.025 -11.0766 73.4134 10.5338 -1011.28 TIMING: 67000 CPU: 1555.99, 0.0231208/step Wall: 1555.99, 0.0231208/step, 38.1044 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67000 6450.7027 12259.4683 4996.9526 237.3871 -112956.6510 913.6670 3.4845 0.0000 35133.6574 -52961.3315 307.8193 -88094.9889 -52779.0961 309.9330 -12285.2444 35.6703 455527.1942 7.3008 3.6575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES SMD 67100 -9.8604 -13.0171 5.54846 0 0 -58.464 PRESSURE: 67100 -12186.6 -82.9375 -3.19688 -82.9375 -11179.4 -248.959 0.296611 -225.159 -13048.9 GPRESSURE: 67100 158.623 67.0802 60.5354 134.143 731.927 -51.9648 212.228 -281.745 -1036.55 PRESSAVG: 67100 525.149 17.0431 0.517144 17.0431 655.51 -151.986 2.52626 -129.167 -1213.73 GPRESSAVG: 67100 538.9 18.6398 -9.24485 12.1588 654.845 -149.118 9.16887 -118.223 -1231.04 ENERGY: 67100 6440.7457 12235.5440 5043.0575 234.3257 -113173.1746 1036.2339 1.8246 0.0000 35275.2855 -52906.1577 309.0601 -88181.4432 -52721.2580 309.1989 -12138.2923 -48.6679 455429.3297 -11.0241 -12.4314 SMD 67200 -10.2765 -12.6412 5.76808 0 0 -73.7924 PRESSURE: 67200 -12054.2 -197.958 -107.024 -197.958 -11282.1 -371.034 -98.0045 -347.039 -12958 GPRESSURE: 67200 321.497 -384.303 -90.2284 -87.1305 516.519 -119.147 -58.6798 -320.951 -1074.34 PRESSAVG: 67200 535.672 -42.0149 54.6424 -42.0149 577.089 -120.007 60.3656 -95.5045 -1203.43 GPRESSAVG: 67200 529.863 -46.3762 55.2746 -31.0489 584.476 -116.831 61.1403 -94.2512 -1198.24 ENERGY: 67200 6365.6902 12228.6528 5044.4979 242.1934 -112925.1067 912.7237 1.9935 0.0000 35203.3650 -52925.9901 308.4300 -88129.3551 -52741.1709 309.0018 -12098.1177 -78.7735 455898.0556 -30.2244 -27.9685 SMD 67300 -9.87108 -12.9099 5.7042 0 0 -69.4234 PRESSURE: 67300 -11644.5 141.638 252.275 141.638 -11282.5 -325.645 259.076 -303.732 -13098.4 GPRESSURE: 67300 727.664 17.6596 -22.4487 99.4809 748.25 -203.876 153.581 -67.7502 -1308.99 PRESSAVG: 67300 601.031 -38.6618 80.0931 -38.6618 503.269 -85.525 87.5536 -63.9554 -1062.05 GPRESSAVG: 67300 608.038 -43.6811 77.6314 -44.7281 496.846 -100.516 80.2289 -59.1518 -1051.56 ENERGY: 67300 6516.6150 12132.3027 5017.5013 241.6028 -113265.1124 1300.4055 1.7808 0.0000 35163.7013 -52891.2030 308.0825 -88054.9043 -52711.4639 309.5340 -12008.4372 55.6405 455452.6269 14.0824 17.7761 SMD 67400 -9.96964 -12.9778 5.86834 0 0 -80.8975 PRESSURE: 67400 -11206.5 -353.306 -33.4162 -353.306 -11314.4 -263.387 -29.9022 -238.769 -13076.7 GPRESSURE: 67400 861.233 -139.339 -25.7598 -68.5786 745.538 -282.681 -66.6794 -470.306 -1046.5 PRESSAVG: 67400 648.019 -78.6624 132.678 -78.6624 470.088 -195.966 139.351 -174.888 -1173.21 GPRESSAVG: 67400 647.609 -77.3809 136.075 -76.9313 473.257 -190.668 143.668 -180.617 -1175.22 ENERGY: 67400 6478.6289 12212.4568 5071.3474 260.2513 -113148.7555 1142.4767 2.0651 0.0000 35100.8659 -52880.6634 307.5320 -87981.5293 -52693.8908 309.4312 -11865.8670 186.7574 455458.6980 -18.3685 -18.1193 SMD 67500 -10.5439 -12.4757 6.03754 0 0 -92.7226 PRESSURE: 67500 -11839.6 -491.842 147.664 -491.842 -11779.3 -95.0759 157.857 -71.7149 -13566.9 GPRESSURE: 67500 221.782 -201.862 229.602 -173.756 234.732 -116.596 216.69 26.0104 -1513.75 PRESSAVG: 67500 530.353 -84.4622 98.2131 -84.4622 563.346 -162.8 104.484 -141.869 -1089.59 GPRESSAVG: 67500 526.522 -76.7548 90.0203 -90.5775 564.634 -169.607 111.085 -146.726 -1091.74 ENERGY: 67500 6362.8222 12255.1346 5054.7486 255.1831 -113060.2313 897.3534 2.1911 0.0000 35333.7833 -52899.0150 309.5726 -88232.7983 -52719.4498 308.4978 -12395.2658 -352.4132 456224.8920 1.3703 -0.1933 SMD 67600 -10.6034 -12.3751 5.89216 0 0 -82.6914 PRESSURE: 67600 -11974.6 -44.6372 -82.0736 -44.6372 -10778.4 -129.279 -73.1527 -115.685 -13191.2 GPRESSURE: 67600 308.716 260.137 -43.9013 107.5 853.157 -156.938 -163.175 -326.268 -1132.33 PRESSAVG: 67600 410.72 -8.564 14.0778 -8.564 583.326 -60.8816 23.623 -41.5128 -1103.9 GPRESSAVG: 67600 416.778 -12.6468 21.1238 -14.5827 585.085 -58.3801 22.0724 -55.5475 -1105.68 ENERGY: 67600 6399.8028 12258.3383 5079.9245 239.3150 -113191.2625 1084.4156 1.4767 0.0000 35246.6618 -52881.3278 308.8093 -88127.9896 -52692.7131 309.1652 -11981.3841 9.8488 455539.4726 -36.6169 -34.6057 SMD 67700 -10.4566 -12.2326 5.90653 0 0 -83.7588 PRESSURE: 67700 -11718.3 -187.505 -63.8245 -187.505 -11398.5 -130.551 -56.4698 -111.021 -13017.1 GPRESSURE: 67700 663.426 -163.361 206.934 -108.61 796.339 -149.394 35.305 -58.6718 -897.705 PRESSAVG: 67700 500.424 -101.661 43.2254 -101.661 600.409 -130.215 52.1578 -116.857 -1086.59 GPRESSAVG: 67700 510.011 -95.2581 35.3828 -89.9123 606.976 -131.174 46.5837 -94.9891 -1085.69 ENERGY: 67700 6373.5728 12235.2523 5042.8408 255.3514 -113351.9676 1260.2065 1.6644 0.0000 35250.8407 -52932.2385 308.8459 -88183.0792 -52742.1066 309.2550 -12044.6200 187.3535 455569.1903 4.7464 10.4336 SMD 67800 -10.1344 -12.244 5.48564 0 0 -54.5854 PRESSURE: 67800 -12112.2 -23.1172 -97.9778 -23.1172 -11757.9 -174.039 -86.9109 -158.476 -13510.4 GPRESSURE: 67800 229.025 -152.87 -36.4919 -37.9685 389.47 -86.027 138.558 -119.236 -1261.95 PRESSAVG: 67800 430.498 -109.445 18.0489 -109.445 629.523 -96.6022 26.4805 -80.4461 -1095.75 GPRESSAVG: 67800 425.662 -129.506 36.2432 -110.159 620.474 -81.5359 28.4037 -88.5871 -1090.19 ENERGY: 67800 6401.5249 12226.8897 5043.2347 241.2694 -113124.0464 945.3979 1.5022 0.0000 35372.3631 -52891.8646 309.9106 -88264.2277 -52703.4703 309.5015 -12460.1741 -214.4856 456067.8483 -11.9086 -14.6844 SMD 67900 -10.1425 -12.072 5.78343 0 0 -75.345 PRESSURE: 67900 -11998.1 -400.633 83.0434 -400.633 -11536.5 -142.859 89.6134 -117.335 -12594 GPRESSURE: 67900 617.784 -325.196 89.9661 -440.126 613.452 -169.84 -10.5411 -259.346 -451.04 PRESSAVG: 67900 517.239 -140.354 53.5071 -140.354 564.626 -64.9075 61.1949 -41.3472 -1043.1 GPRESSAVG: 67900 512.362 -132.147 45.2851 -130.883 560.19 -77.5724 59.805 -35.4766 -1040.27 ENERGY: 67900 6356.4804 12207.9802 5032.6705 263.0539 -113445.2842 1399.7806 2.2351 0.0000 35249.5489 -52933.5345 308.8346 -88183.0834 -52750.2040 309.4279 -12042.8557 260.0652 455662.0535 12.9222 10.7614 SMD 68000 -10.2634 -12.6779 5.93889 0 0 -86.2159 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 68000 -12170.8 107.411 -288.356 107.411 -12222.5 -177.713 -288.15 -151.548 -12872.4 GPRESSURE: 68000 277.713 43.5288 -258.867 -110.6 -199.961 -152.897 -170.517 -208.177 -1103.34 PRESSAVG: 68000 624.216 -88.3915 -70.7209 -88.3915 504.293 -45.9123 -67.0934 -17.9756 -1070.47 GPRESSAVG: 68000 620.633 -80.9972 -72.4892 -96.7178 508.712 -40.7395 -67.9434 -25.124 -1079.65 TIMING: 68000 CPU: 1579.14, 0.0231499/step Wall: 1579.14, 0.0231499/step, 38.1458 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68000 6311.3801 12259.3706 5024.6429 249.0768 -112872.8985 927.4044 2.2063 0.0000 35237.3568 -52861.4606 308.7278 -88098.8174 -52677.1459 309.4218 -12421.9212 -341.8632 456830.6225 19.3460 16.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES SMD 68100 -10.2266 -12.8687 5.55442 0 0 -59.5725 PRESSURE: 68100 -11536.8 -43.5161 -393.741 -43.5161 -11563.3 369.392 -393.956 390.384 -12557.2 GPRESSURE: 68100 1123.01 -144.982 -307.406 -88.8486 870.689 161.938 -279.341 254.015 -437.854 PRESSAVG: 68100 654.886 -114.644 79.7492 -114.644 352.754 42.2615 79.552 66.5913 -997.627 GPRESSAVG: 68100 656.913 -111.025 83.3344 -118.579 356.088 39.5952 73.46 67.4071 -1000.05 ENERGY: 68100 6268.3781 12317.4180 5031.4481 263.0029 -113235.5362 1280.6240 1.7725 0.0000 35251.2174 -52821.6753 308.8492 -88072.8927 -52631.4547 309.4534 -11885.7758 518.6144 456009.8071 3.3375 4.3155 SMD 68200 -10.1455 -13.1806 5.64223 0 0 -65.7434 PRESSURE: 68200 -11510.9 -253.642 -77.0595 -253.642 -11358.9 -122.222 -62.1632 -102.186 -13274.7 GPRESSURE: 68200 760.36 -168.941 18.5267 -170.292 758.185 -62.3533 -46.3882 -132.919 -986.087 PRESSAVG: 68200 591.483 -123.854 35.8887 -123.854 537.52 46.1353 42.2053 66.493 -1108.83 GPRESSAVG: 68200 589.086 -120.277 43.179 -126.614 526.653 50.5173 51.2481 70.1959 -1103.81 ENERGY: 68200 6327.6452 12135.1910 5050.1979 242.9222 -113046.2208 1164.3281 2.5818 0.0000 35285.4444 -52837.9102 309.1491 -88123.3546 -52657.1270 309.1297 -12048.1396 177.4863 456747.2456 6.7232 3.9754 LDB: ============= START OF LOAD BALANCING ============== 1628.33 LDB: ============== END OF LOAD BALANCING =============== 1628.33 SMD 68300 -10.1039 -12.8055 5.56685 0 0 -60.5754 PRESSURE: 68300 -10981.9 -362.36 -210.309 -362.36 -10981.3 -67.8046 -196.153 -46.4198 -12804 GPRESSURE: 68300 1025.6 106.61 30.9089 -15.0556 1003.17 128.074 7.76318 131.655 -751.688 PRESSAVG: 68300 617.875 -27.7397 30.3128 -27.7397 551.304 -63.3097 45.1324 -42.3147 -1212.52 GPRESSAVG: 68300 616.309 -31.2804 18.1116 -19.0658 556.151 -64.6013 34.5371 -35.3106 -1215.33 ENERGY: 68300 6301.2805 12191.6008 5093.6236 243.8449 -112908.6752 1152.1504 2.8436 0.0000 35122.7441 -52800.5872 307.7236 -87923.3313 -52619.2346 308.3547 -11589.0826 425.6925 455740.3030 -14.4466 -14.2902 LDB: ============= START OF LOAD BALANCING ============== 1630.69 LDB: TIME 1630.69 LOAD: AVG 1.52904 MAX 1.58677 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24962 LDB: TIME 1630.69 LOAD: AVG 1.52904 MAX 1.58677 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24962 LDB: ============== END OF LOAD BALANCING =============== 1630.69 SMD 68400 -10.1058 -12.4687 5.3358 0 0 -44.5913 PRESSURE: 68400 -11870.6 -99.8153 -180.696 -99.8153 -12079.5 -176.493 -171.064 -155.403 -13742.1 GPRESSURE: 68400 208.164 36.3028 -108.786 114.634 77.8827 174.378 16.8002 92.434 -1759.5 PRESSAVG: 68400 626.425 -69.5526 -38.0271 -69.5526 568.69 32.0806 -27.1447 51.6357 -1216.81 GPRESSAVG: 68400 628.51 -70.3256 -31.3526 -75.7782 572.616 32.7608 -29.1593 45.4476 -1218.87 ENERGY: 68400 6501.9122 12183.2121 5026.0011 257.3086 -113170.0302 1037.9055 2.1109 0.0000 35436.3784 -52725.2014 310.4715 -88161.5798 -52540.9877 309.6110 -12564.0955 -491.1502 455109.9171 -7.2304 -5.9138 SMD 68500 -9.70397 -12.373 5.48487 0 0 -55.0182 PRESSURE: 68500 -11028.8 -402.868 464.937 -402.868 -11344 -75.4089 474.284 -51.6843 -12758.5 GPRESSURE: 68500 989.429 -267.768 339.722 -276.2 789.114 120.068 408.511 82.2534 -1064.63 PRESSAVG: 68500 601.088 -164.68 92.724 -164.68 614.92 -20.1686 103.893 0.848476 -1200.91 GPRESSAVG: 68500 608.488 -170.357 81.3698 -175.971 614.906 -24.9309 113.327 -6.39634 -1202.17 ENERGY: 68500 6361.5815 12303.9076 4999.8528 257.6971 -112896.0692 975.1031 2.3950 0.0000 35278.9519 -52716.5801 309.0922 -87995.5320 -52530.5999 310.3705 -11710.4292 237.9699 455835.8592 5.0319 7.0733 SMD 68600 -9.26723 -12.4281 5.40519 0 0 -49.5519 PRESSURE: 68600 -11656.8 -305.754 414.005 -305.754 -11722.6 64.9718 428.77 89.6438 -12812.3 GPRESSURE: 68600 548.282 -149.051 525.859 -181.411 532.787 45.8256 399.462 56.4713 -1098.93 PRESSAVG: 68600 596.702 -80.36 139.186 -80.36 450.286 -35.2913 152.226 -11.4939 -1094.57 GPRESSAVG: 68600 591.653 -79.9927 154.829 -63.3399 453.793 -35.6842 149.563 -2.59169 -1089.94 ENERGY: 68600 6458.7704 12232.4129 5046.9523 243.2344 -113033.5676 1104.7990 3.2361 0.0000 35200.4438 -52743.7188 308.4044 -87944.1626 -52555.9913 309.7336 -12063.8944 -5.9541 455985.8671 -15.8606 -14.8322 SMD 68700 -9.6138 -12.5542 5.56537 0 0 -60.7503 PRESSURE: 68700 -11849.3 -200.369 243.48 -200.369 -11475.6 -226.017 254.076 -199.098 -12888 GPRESSURE: 68700 575.835 -223.386 95.2476 -180.278 603.76 -279.819 10.9699 -363.348 -893.604 PRESSAVG: 68700 547.528 -113.681 133.165 -113.681 602.102 -19.7012 147.411 8.65445 -1118.99 GPRESSAVG: 68700 555.674 -119.561 133.056 -114.873 597.288 -21.532 142.118 4.98094 -1115.98 ENERGY: 68700 6367.1744 12242.7648 5070.4401 241.5734 -113253.2536 1168.2972 2.9377 0.0000 35443.6995 -52716.3665 310.5357 -88160.0660 -52526.5529 310.2205 -12070.9410 95.3304 455809.6970 10.2127 12.3271 SMD 68800 -9.47571 -12.9624 5.6868 0 0 -69.2564 PRESSURE: 68800 -11695.7 -18.5278 445.747 -18.5278 -11154.4 198.22 456.82 225.221 -13422.4 GPRESSURE: 68800 669.738 -23.9009 334.163 5.74682 783.885 302.451 336.796 170.249 -1332.33 PRESSAVG: 68800 599.853 -156.597 122.83 -156.597 501.847 6.37706 136.228 33.4354 -1088.33 GPRESSAVG: 68800 592.201 -158.979 115.793 -168.33 498.973 4.48581 144.768 26.1976 -1086.21 ENERGY: 68800 6372.4833 12198.3781 5056.8224 233.3032 -112835.1291 945.1174 4.7344 0.0000 35352.3494 -52671.9409 309.7353 -88024.2903 -52487.2579 309.4191 -12090.8391 40.4319 456992.8973 4.4583 1.6560 SMD 68900 -9.86525 -12.8594 5.50737 0 0 -56.8598 PRESSURE: 68900 -11775.9 97.1094 -16.3313 97.1094 -11849.2 -193.995 -0.636289 -176.483 -12925.3 GPRESSURE: 68900 503.051 -140.551 22.2063 -86.728 578.211 -70.2664 77.018 -39.8046 -1007.44 PRESSAVG: 68900 574.294 -165.817 70.4017 -165.817 558.925 -24.4448 82.2837 -2.39424 -1037.11 GPRESSAVG: 68900 574.871 -160.218 69.9052 -167.061 563.527 -18.5506 78.7772 3.89051 -1047.66 ENERGY: 68900 6406.9312 12191.4024 5085.1939 262.2774 -112978.1688 1050.6752 3.3938 0.0000 35168.4210 -52809.8741 308.1238 -87978.2951 -52626.4990 309.1172 -12183.4649 24.6062 456941.7472 32.0367 30.2444 SMD 69000 -9.63119 -12.5919 6.1084 0 0 -98.6883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69000 -12217.5 -15.6817 31.361 -15.6817 -11773.9 -81.0689 51.2341 -60.6935 -13366.3 GPRESSURE: 69000 219.944 146.995 -48.4731 -12.3965 378.02 -201.456 -27.662 -165.237 -1435.66 PRESSAVG: 69000 691.337 -110.193 22.319 -110.193 582.151 -111.553 40.1797 -91.2903 -1200.27 GPRESSAVG: 69000 698.765 -103.574 23.0414 -101.491 575.301 -117.044 42.0053 -90.8266 -1192.03 TIMING: 69000 CPU: 1602.65, 0.0235079/step Wall: 1602.65, 0.0235079/step, 38.7293 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 69000 6414.6676 12285.5413 5041.3169 234.0643 -113137.3990 1046.6844 3.0102 0.0000 35373.3668 -52738.7474 309.9194 -88112.1142 -52549.7238 309.4531 -12452.5764 -279.2322 456457.4450 24.4071 27.3441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 SMD 69100 -10.2578 -12.6634 6.00469 0 0 -91.5515 PRESSURE: 69100 -11988.5 142.287 54.1817 142.287 -11589.9 -225.926 78.1847 -202.517 -13161.7 GPRESSURE: 69100 383.435 -48.5998 -16.8878 83.2452 375.815 -221.182 69.4974 -222.048 -1252.08 PRESSAVG: 69100 645.181 -111.409 79.1641 -111.409 556.815 -116.566 101.338 -94.3937 -1108.33 GPRESSAVG: 69100 637.121 -117.019 79.712 -108.267 561.418 -108.478 94.0607 -98.7143 -1106.03 ENERGY: 69100 6310.9329 12336.3568 5028.8940 267.7627 -112831.2302 875.7148 4.6176 0.0000 35228.7694 -52778.1820 308.6526 -88006.9514 -52592.9444 309.6721 -12246.6803 -164.2758 457979.6299 31.2204 30.8365 SMD 69200 -10.1423 -13.3709 6.13579 0 0 -100.73 PRESSURE: 69200 -11844.1 250.516 164.836 250.516 -11740.8 12.4782 183.584 32.7234 -13757.9 GPRESSURE: 69200 455.153 85.1396 166.538 86.6293 103.412 -41.2938 165.517 -38.5307 -1878.02 PRESSAVG: 69200 567.568 -85.1418 43.5966 -85.1418 445.064 -105.03 64.9804 -83.9356 -1060.38 GPRESSAVG: 69200 574.136 -89.6074 43.462 -81.5607 446.741 -104.381 74.7949 -80.6182 -1075.2 ENERGY: 69200 6383.1701 12409.0371 5044.4727 270.9084 -112980.3569 774.6999 3.8708 0.0000 35444.8614 -52649.3363 310.5458 -88094.1977 -52469.5260 309.5657 -12447.6015 -439.8192 457299.9404 -15.9177 -18.1085 SMD 69300 -9.95618 -13.2753 6.06818 0 0 -96.1021 PRESSURE: 69300 -11637.3 -202.072 -44.284 -202.072 -11496.7 -13.8095 -30.0347 -1.81404 -13178.2 GPRESSURE: 69300 916.667 -61.5953 -13.0815 -148.754 372.962 47.0397 267.305 -102.877 -1146.35 PRESSAVG: 69300 695.886 -179.855 149.479 -179.855 467.476 -188.886 163.843 -171.747 -1071.41 GPRESSAVG: 69300 685.926 -174.698 151.379 -179.606 467.063 -182.013 157.857 -174.668 -1065.2 ENERGY: 69300 6481.8920 12232.2714 5121.6561 269.8287 -113301.1874 1228.1286 3.9058 0.0000 35345.9772 -52617.5276 309.6795 -87963.5048 -52438.0375 310.3981 -12104.0634 47.7600 456672.2140 30.6494 29.2629 SMD 69400 -10.4082 -13.0603 5.61474 0 0 -64.6671 PRESSURE: 69400 -11086.2 -105.685 22.9731 -105.685 -10771.3 -444.976 30.2969 -437.224 -12107.5 GPRESSURE: 69400 1321.13 -153.621 130.62 -166.481 1516.73 -330.828 117.642 -292.098 -108.808 PRESSAVG: 69400 652.617 -141.401 71.3577 -141.401 366.961 -41.8755 85.4208 -31.4376 -1046.59 GPRESSAVG: 69400 656.607 -146.323 68.5245 -137.242 372.763 -35.3301 89.2196 -40.6317 -1042.37 ENERGY: 69400 6345.7031 12285.3490 5090.1082 260.6831 -113199.8262 1285.7454 1.9050 0.0000 35307.6724 -52622.6601 309.3439 -87930.3325 -52436.1487 310.7365 -11321.6858 909.6835 455546.1206 -9.0026 -4.3338 SMD 69500 -10.6646 -13.149 5.75312 0 0 -74.3507 PRESSURE: 69500 -11393.2 223.876 282.603 223.876 -12060 -361.972 293.506 -360.997 -12819.7 GPRESSURE: 69500 795.006 161.745 202.529 66.5126 142.755 -184.235 269.196 -154.491 -978.45 PRESSAVG: 69500 617.429 -34.9662 199.937 -34.9662 316.758 -138.888 206.995 -134.224 -929.863 GPRESSAVG: 69500 621.093 -23.5518 194.315 -49.7726 310.536 -154.494 202.533 -111.735 -928.996 ENERGY: 69500 6425.1402 12356.3035 5035.1516 256.2555 -113304.7964 1072.0749 3.0652 0.0000 35539.0294 -52617.7761 311.3709 -88156.8055 -52424.5450 310.4702 -12090.9930 -13.5632 455493.1969 1.4412 0.8773 SMD 69600 -10.3917 -13.3653 5.44896 0 0 -53.2878 PRESSURE: 69600 -11304.1 -147.42 601.12 -147.42 -11773.1 18.0795 613.459 14.2582 -13163.3 GPRESSURE: 69600 567.656 -8.40557 375.576 -39.4642 166.512 -28.1334 428.979 -149.045 -1256 PRESSAVG: 69600 669.15 -59.8268 215.204 -59.8268 372.5 -74.2491 223.139 -76.2909 -959.47 GPRESSAVG: 69600 663.153 -60.9293 224.34 -62.95 377.332 -71.327 225.464 -91.8483 -961.78 ENERGY: 69600 6264.2291 12330.4865 5068.1066 244.9226 -112828.4120 786.8289 3.5554 0.0000 35472.7533 -52657.5294 310.7902 -88130.2828 -52461.8320 310.6793 -12080.2030 -173.9432 456823.8208 27.3932 26.2349 SMD 69700 -10.2199 -13.5523 5.24126 0 0 -38.926 PRESSURE: 69700 -11273.1 -288.599 328.845 -288.599 -11825.3 -30.3483 339.735 -29.9962 -13156.2 GPRESSURE: 69700 890.482 -108.719 12.8171 -99.4365 529.32 92.6185 276.306 -88.8239 -916.472 PRESSAVG: 69700 509.005 -80.6164 130.825 -80.6164 505.623 -45.2501 143.072 -46.7331 -1076.65 GPRESSAVG: 69700 512.848 -85.2408 129.397 -81.8398 506.123 -56.6759 134.107 -40.6425 -1073.4 ENERGY: 69700 6302.5666 12323.1993 5060.7484 255.5191 -113294.7400 1149.5870 3.8743 0.0000 35463.6666 -52735.5786 310.7106 -88199.2453 -52544.1091 310.0108 -12084.8607 167.7767 455674.5263 -20.6744 -18.1443 SMD 69800 -10.1798 -13.3569 6.05382 0 0 -95.4513 PRESSURE: 69800 -11235.6 -443.704 197.634 -443.704 -11618.1 -232.672 209.614 -233.643 -13118.1 GPRESSURE: 69800 630.483 -284.278 341.736 -130.544 581.434 -161.474 253.071 -53.6828 -888.992 PRESSAVG: 69800 551.271 -153.176 3.64219 -153.176 543.148 -126.894 12.8445 -128.263 -1094.36 GPRESSAVG: 69800 547.852 -158.279 8.33645 -141.78 539.851 -113.389 29.5599 -122.651 -1092.96 ENERGY: 69800 6380.9631 12201.3463 5056.0669 271.0029 -112863.1629 926.6796 4.8285 0.0000 35302.0775 -52720.1981 309.2948 -88022.2756 -52537.8736 310.0469 -11990.6038 107.6419 455989.9645 0.0196 -1.7522 SMD 69900 -10.2351 -13.192 6.04273 0 0 -94.7508 PRESSURE: 69900 -12043.9 -342.015 315.13 -342.015 -11845.7 -78.1855 328.101 -71.9255 -13414.5 GPRESSURE: 69900 145.217 -102.593 196.634 -73.9651 495.824 -48.8219 319.074 -84.174 -1430.02 PRESSAVG: 69900 534.008 -86.8229 162.186 -86.8229 539.081 -66.573 176.997 -64.3212 -1078.18 GPRESSAVG: 69900 539.743 -69.9309 155.262 -93.4944 540.973 -69.6926 161.28 -65.9813 -1082.41 ENERGY: 69900 6473.6962 12253.9966 5067.1005 267.4145 -113328.5214 1278.7380 3.6056 0.0000 35227.1268 -52756.8432 308.6382 -87983.9700 -52577.3591 309.7444 -12434.7168 -262.9920 455526.8339 -1.6965 -0.5640 SMDTITLE: TS CURRENT_POSITION FORCE SMD 70000 -10.3368 -13.4486 6.13177 0 0 -101.006 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 70000 -11689 -498.596 193.494 -498.596 -12018.9 -102.198 202.52 -86.8036 -13215 GPRESSURE: 70000 671.024 -364.426 81.3465 -348.237 478.026 -53.5964 264.185 -61.9109 -1074.38 PRESSAVG: 70000 591.496 -184.802 159.296 -184.802 586.403 -126.92 169.976 -114.833 -1157.96 GPRESSAVG: 70000 590.07 -196.259 162.02 -185.167 584.545 -126.535 170.64 -123.744 -1160.46 TIMING: 70000 CPU: 1625.87, 0.0232261/step Wall: 1625.87, 0.0232261/step, 38.2585 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 6382.3752 12396.9110 5040.6786 244.5935 -113206.4934 958.4004 2.6940 0.0000 35395.5415 -52785.2992 310.1137 -88180.8407 -52594.5533 310.7056 -12307.6370 24.8916 455942.0091 6.6450 4.7176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES SMD 70100 -10.0884 -13.7277 5.95826 0 0 -89.0208 PRESSURE: 70100 -11605.4 -183.488 135.506 -183.488 -11248.8 -209.49 155.258 -191.427 -13222.3 GPRESSURE: 70100 692.394 -69.6646 179.043 -75.3611 866.315 -196.599 211.195 74.5696 -1048 PRESSAVG: 70100 503.063 -104.322 197.16 -104.322 544.226 -71.9157 213.903 -51.6949 -1121.41 GPRESSAVG: 70100 505.326 -109.232 191.976 -99.8911 540.87 -67.3106 218.721 -47.4479 -1117.02 ENERGY: 70100 6384.6958 12315.2949 5105.6662 244.2093 -113304.0481 1125.8840 2.7355 0.0000 35333.8353 -52791.7271 309.5731 -88125.5624 -52604.8216 310.3801 -12025.4897 170.2346 455120.6418 -24.7055 -23.6068 SMD 70200 -10.0339 -13.384 5.98386 0 0 -90.8688 PRESSURE: 70200 -11684.6 -230.248 297.648 -230.248 -11681 14.5614 317.178 23.9652 -13987.2 GPRESSURE: 70200 549.232 -181.759 365.934 -103.083 336.703 195.346 201.447 -23.1368 -1826.98 PRESSAVG: 70200 564.283 -89.8976 108.751 -89.8976 538.652 -42.964 126.837 -31.9169 -1143.56 GPRESSAVG: 70200 561.686 -87.351 110.169 -95.0722 537.646 -49.6087 125.909 -26.2172 -1141.18 ENERGY: 70200 6317.3677 12229.8157 5085.1203 241.4352 -113084.0496 825.8771 3.5561 0.0000 35469.6862 -52911.1913 310.7633 -88380.8775 -52720.7021 309.9021 -12450.9449 -313.6807 455575.1592 -13.5402 -13.9498 SMD 70300 -9.94277 -13.2503 6.08904 0 0 -98.2458 PRESSURE: 70300 -11762.7 -356.361 191.558 -356.361 -11214.1 28.0109 210.863 34.3406 -13683.5 GPRESSURE: 70300 546.169 -145.627 63.5383 63.8836 836.588 40.1404 136.978 102.374 -1434.27 PRESSAVG: 70300 644.05 -84.1258 99.6012 -84.1258 537.841 11.7213 119.884 22.4925 -1161.39 GPRESSAVG: 70300 645.051 -91.8472 108.709 -83.0594 540.76 3.22475 125.967 18.5359 -1158.51 ENERGY: 70300 6447.3974 12307.1284 5113.5616 261.1847 -113315.3597 970.5891 3.1308 0.0000 35306.7075 -52905.6603 309.3354 -88212.3678 -52717.8798 309.3219 -12220.1081 -17.1709 454846.5567 6.8330 9.0995 SMD 70400 -9.81522 -13.1219 6.40368 0 0 -120.177 PRESSURE: 70400 -11857.5 -763.237 44.4936 -763.237 -11650.6 -199.533 57.3211 -200.615 -13791.5 GPRESSURE: 70400 376.323 -470.775 109.677 -491.392 593.425 -155.304 113.438 -102.093 -1611.39 PRESSAVG: 70400 601.182 -197.383 163.86 -197.383 683.291 -40.2577 177.848 -41.372 -1241.84 GPRESSAVG: 70400 601.682 -186.545 156.468 -190.781 679.399 -27.3937 166.528 -45.0847 -1247.48 ENERGY: 70400 6515.0571 12189.1974 5154.7406 261.8531 -113374.4026 1034.4529 2.4197 0.0000 35291.1469 -52925.5350 309.1991 -88216.6819 -52746.4267 309.8699 -12433.1906 -213.8818 455449.9428 14.2113 11.2015 SMD 70500 -10.2535 -12.9623 5.96423 0 0 -89.7134 PRESSURE: 70500 -11573.4 -255.696 245.319 -255.696 -11476.8 -241.015 255.651 -243.714 -13668.2 GPRESSURE: 70500 495.716 -341.319 163.24 -315.278 816.543 -86.4299 249.746 -127.764 -1529.4 PRESSAVG: 70500 490.49 -224.385 142.516 -224.385 554.211 1.65304 152.878 -0.68995 -1124.56 GPRESSAVG: 70500 486.909 -228.113 149.098 -233.288 565.344 -8.2234 155.763 -3.52127 -1133.77 ENERGY: 70500 6429.0508 12255.8407 5044.7456 265.3653 -113216.5542 1053.5582 2.3009 0.0000 35167.1841 -52998.5085 308.1130 -88165.6927 -52813.4924 309.3970 -12239.4256 -72.3808 455204.8226 -26.6184 -27.1730 SMD 70600 -10.2037 -12.7401 5.60786 0 0 -65.0226 PRESSURE: 70600 -12125.9 -415.101 588.084 -415.101 -11529 495.816 605.822 497.248 -13502.7 GPRESSURE: 70600 455.989 -145.836 281.661 -306.424 694.116 375.615 499.136 228.063 -1171.83 PRESSAVG: 70600 584.261 -116.673 188.233 -116.673 526.576 60.3735 203.915 59.7299 -1143.16 GPRESSAVG: 70600 586.275 -126.238 184.451 -105.016 521.976 66.6767 205.123 62.2404 -1132.46 ENERGY: 70600 6362.9040 12450.0703 5068.1365 262.8455 -113633.1523 1233.7417 3.3687 0.0000 35278.3141 -52973.7715 309.0866 -88252.0856 -52786.3091 309.2782 -12385.8846 -7.2405 454980.8495 -10.7736 -8.0685 SMD 70700 -10.3627 -12.9951 6.05453 0 0 -96.1262 PRESSURE: 70700 -11842.5 -340.327 402.872 -340.327 -10998.9 53.0122 425.542 44.8597 -13272 GPRESSURE: 70700 611.185 -323.572 220.589 -318.276 992.601 -52.7896 494.625 -108.139 -1143.87 PRESSAVG: 70700 612.095 -109.125 161.975 -109.125 551.467 111.83 183.378 108.984 -1166.73 GPRESSAVG: 70700 608.45 -90.037 166.593 -117.581 547.838 109.957 180.823 99.7648 -1169.64 ENERGY: 70700 6377.7839 12267.3623 5001.0245 260.7723 -113448.9548 1248.2511 4.6763 0.0000 35234.8092 -53054.2752 308.7055 -88289.0844 -52874.3935 309.1237 -12037.7963 153.3059 454596.5164 -1.0568 -4.4507 SMD 70800 -10.3889 -13.1069 6.68133 0 0 -139.745 PRESSURE: 70800 -11800.5 -463.932 219.218 -463.932 -11285.5 -294.199 230.725 -290.823 -13199.6 GPRESSURE: 70800 568.107 -249.759 257.65 -186.207 569.374 -320.099 16.8271 -20.9819 -1026.19 PRESSAVG: 70800 564.059 -192.09 156.794 -192.09 696.227 -44.0261 172.361 -48.5843 -1253.23 GPRESSAVG: 70800 571.282 -186.845 161.379 -194.353 691.121 -37.7961 172.492 -33.8199 -1255.33 ENERGY: 70800 6386.4996 12232.0805 5088.9020 255.3895 -113335.1641 990.4978 3.3658 0.0000 35311.7521 -53066.6767 309.3796 -88378.4288 -52884.6296 309.2301 -12095.1896 37.0956 454589.3986 2.3513 2.3580 SMD 70900 -10.1691 -12.7184 6.5074 0 0 -127.73 PRESSURE: 70900 -11819.5 -450.664 79.7813 -450.664 -11919.5 158.18 95.8154 158.71 -14097.7 GPRESSURE: 70900 474.774 -194.696 348.561 -246.166 464.219 187.973 270.209 256.099 -1647.9 PRESSAVG: 70900 660.02 -94.5227 194.933 -94.5227 490.958 26.7554 208.196 27.2715 -1229.79 GPRESSAVG: 70900 649.53 -109.454 192.851 -86.4782 506.126 28.1183 214.541 21.3428 -1217.42 ENERGY: 70900 6390.9878 12299.0034 5068.8236 286.8911 -113599.3211 1213.4646 2.4128 0.0000 35197.6886 -53140.0492 308.3803 -88337.7378 -52955.1455 309.5571 -12612.2237 -236.3028 454609.2257 -26.2720 -20.5890 SMD 71000 -9.69318 -12.2931 6.02278 0 0 -94.1284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 71000 -11611.1 -372.552 57.9947 -372.552 -11550.8 -150.127 67.0199 -145.616 -13352.1 GPRESSURE: 71000 677.317 -182.624 127.667 -317.067 615.873 36.2285 141.899 -126.994 -1326.08 PRESSAVG: 71000 736.378 -195.807 134.279 -195.807 538.601 9.05019 148.712 14.535 -1281.73 GPRESSAVG: 71000 739.876 -186.735 124.613 -204.783 533.502 5.37301 139.576 9.01556 -1286.91 TIMING: 71000 CPU: 1649.1, 0.0232285/step Wall: 1649.1, 0.0232285/step, 38.256 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 71000 6319.3668 12324.2612 5057.1930 268.2687 -113524.9746 1281.5840 2.1152 0.0000 35118.2847 -53153.9011 307.6846 -88272.1858 -52965.0239 309.1735 -12171.3437 -10.9642 454127.5563 -2.2486 -4.5111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES SMD 71100 -9.92519 -12.3229 5.59335 0 0 -64.3621 PRESSURE: 71100 -11319.8 -257.071 130.156 -257.071 -10635.3 -217.992 130.934 -219.865 -13366.1 GPRESSURE: 71100 1051.09 -118.688 78.483 -323.722 1415.89 -114.002 117.085 -173.47 -1176.7 PRESSAVG: 71100 649.24 -141.041 45.4427 -141.041 673.043 31.2603 52.8144 30.9673 -1324.57 GPRESSAVG: 71100 645.542 -152.183 43.9463 -137.308 673.347 24.3031 59.221 36.9673 -1322.49 ENERGY: 71100 6265.9243 12240.5822 5058.7908 247.4718 -113820.8374 1487.9783 1.7954 0.0000 35328.4348 -53189.8599 309.5258 -88518.2947 -53000.6070 307.9999 -11773.7505 430.0907 454244.6230 -0.7614 -1.2012 SMD 71200 -10.3787 -12.7498 5.74841 0 0 -75.2046 PRESSURE: 71200 -11888.5 -429.045 -255.145 -429.045 -11550.6 89.9382 -246.894 89.1171 -13666.5 GPRESSURE: 71200 467.459 -103.694 -248.53 -15.8111 621.966 -26.359 -240.988 -142.564 -1337.68 PRESSAVG: 71200 645.673 -183.075 -32.7784 -183.075 576.729 -0.0593819 -28.8692 1.65018 -1206.64 GPRESSAVG: 71200 644.063 -175.208 -25.5896 -181.416 577.773 1.74598 -26.4291 -2.04451 -1207.15 ENERGY: 71200 6509.7675 12330.0618 5065.6721 257.7885 -113857.6964 1263.2946 2.4609 0.0000 35110.3238 -53318.3271 307.6148 -88428.6509 -53134.6335 308.6235 -12368.5238 -82.7520 455116.1503 5.2553 4.8966 SMD 71300 -9.96375 -13.2142 5.49584 0 0 -57.7258 PRESSURE: 71300 -11852.4 -356.832 -10.4662 -356.832 -11563.8 300.731 -2.18293 305.633 -13243.8 GPRESSURE: 71300 638.354 -87.2584 -100.827 -257.656 663.509 -11.2895 -109.509 20.2479 -975.692 PRESSAVG: 71300 541.303 -150.419 117.096 -150.419 625.749 61.6412 125.585 63.3164 -1149.27 GPRESSAVG: 71300 548.268 -150.373 103.83 -150.548 626.829 54.1736 126.326 66.724 -1148.98 ENERGY: 71300 6462.9236 12361.7141 5078.8522 234.7268 -113899.1596 1277.1043 2.1783 0.0000 35136.8742 -53344.7861 307.8474 -88481.6603 -53160.3037 308.9778 -12219.9950 108.7236 455056.2054 5.9277 8.7059 SMD 71400 -10.1866 -13.2065 5.59431 0 0 -64.637 PRESSURE: 71400 -11915.3 -199.181 -53.1425 -199.181 -11734.9 216.007 -43.053 223.655 -13880.8 GPRESSURE: 71400 527.821 -92.8888 -12.5139 99.3399 398.711 87.2914 -105.853 -80.714 -1571.29 PRESSAVG: 71400 509.83 -200.732 123.544 -200.732 660.627 150.783 132.494 155.486 -1192.16 GPRESSAVG: 71400 508.829 -203.149 132.599 -206.55 651.589 161.501 130.779 147.143 -1195.39 ENERGY: 71400 6451.4026 12192.1883 5075.9938 261.1868 -113888.5748 1270.0459 1.1913 0.0000 35360.1767 -53276.3893 309.8039 -88636.5660 -53091.9925 308.5437 -12510.3331 -214.9179 454728.0301 -7.2328 -11.6584 SMD 71500 -10.2466 -12.9136 5.67197 0 0 -70.1024 PRESSURE: 71500 -11059.3 -642.002 260.672 -642.002 -11687.4 237.087 274.847 249.227 -13480.5 GPRESSURE: 71500 1072.68 -334.162 388.018 -301.135 797.866 161.42 147.444 84.4624 -1118.11 PRESSAVG: 71500 604.382 -187.206 194.805 -187.206 729.968 -38.427 206.712 -27.5249 -1271.21 GPRESSAVG: 71500 604.141 -180.83 192.956 -184.414 731.095 -43.449 201.75 -18.1472 -1278.98 ENERGY: 71500 6367.6859 12378.1857 5085.7696 253.8359 -113867.3679 1252.7237 1.6965 0.0000 35343.9814 -53183.4892 309.6620 -88527.4706 -52994.6652 308.8976 -12075.7262 250.8129 454699.7012 21.0475 18.7514 SMD 71600 -10.5368 -12.8405 5.71103 0 0 -72.8856 PRESSURE: 71600 -10833 -304.64 63.8131 -304.64 -11435.8 -14.9436 75.6925 -8.69678 -13471.2 GPRESSURE: 71600 1337.71 -0.925819 -22.7487 -90.7023 803.222 -94.0423 62.2964 46.7299 -1110.65 PRESSAVG: 71600 729.379 -177.728 153.997 -177.728 638.369 5.03762 164.752 14.6674 -1358.38 GPRESSAVG: 71600 725.809 -180.799 161.593 -173.839 641.348 15.1263 165.704 16.1706 -1345.82 ENERGY: 71600 6379.5590 12432.2101 5046.3158 253.0439 -113708.5690 1216.2480 1.5451 0.0000 35295.0338 -53084.6133 309.2331 -88379.6471 -52894.4458 309.3416 -11913.3263 343.4274 454245.0801 3.1243 7.1125 SMD 71700 -10.2183 -13.0824 5.78134 0 0 -77.8399 PRESSURE: 71700 -12081.9 0.821364 70.3005 0.821364 -11795.2 -327.612 86.5041 -315.624 -12977.2 GPRESSURE: 71700 359.385 170.321 176.368 99.4883 468.009 -226.281 22.6111 -60.9239 -939.147 PRESSAVG: 71700 562.747 -182.2 200.513 -182.2 648.373 0.908487 213.812 7.40989 -1228.4 GPRESSAVG: 71700 570.312 -186.107 197.286 -191.327 646.422 -3.70017 218.878 5.91159 -1231.17 ENERGY: 71700 6442.0366 12416.6096 5087.0596 236.1986 -113791.8391 1265.9726 2.1870 0.0000 35272.0373 -53069.7379 309.0317 -88341.7752 -52884.8720 310.0067 -12284.7899 -37.2512 454308.6361 -5.7584 -4.8119 SMD 71800 -10.1797 -12.9209 5.60165 0 0 -65.4252 PRESSURE: 71800 -11500.6 -163.162 110.271 -163.162 -11604.3 -94.9846 124.26 -94.2663 -13360.1 GPRESSURE: 71800 945.918 -150.053 34.0881 -42.9918 520.465 -279.376 -4.64503 97.8878 -1267.49 PRESSAVG: 71800 636.997 -70.6196 87.4694 -70.6196 610.649 65.8054 104.662 74.633 -1210.31 GPRESSAVG: 71800 634.721 -72.022 87.7812 -67.2268 607.791 56.6901 110.062 77.4588 -1212.54 ENERGY: 71800 6429.2172 12348.5469 5047.5266 251.6909 -113254.7623 971.7685 2.0295 0.0000 35199.1087 -53004.8741 308.3927 -88203.9828 -52822.8327 309.4082 -12154.9903 66.2980 456082.4576 12.4443 9.9893 SMD 71900 -10.2167 -12.5016 5.64367 0 0 -68.4141 PRESSURE: 71900 -11429.6 -392.418 268.118 -392.418 -11518.7 114.777 279.015 117.63 -13644.1 GPRESSURE: 71900 754.408 -152.275 195.712 -276.306 260.47 231.15 150.923 274.409 -1441.53 PRESSAVG: 71900 533.758 -137.305 51.2396 -137.305 656.874 26.5451 62.8021 26.6588 -1176.03 GPRESSAVG: 71900 531.159 -135.414 47.5509 -128.509 655.044 28.1949 50.3745 22.2942 -1174.78 ENERGY: 71900 6468.5867 12423.2530 5049.0065 243.3589 -113619.7395 1274.4706 1.2476 0.0000 35198.3431 -52961.4732 308.3860 -88159.8163 -52779.6992 310.2191 -12197.4223 -142.2166 455276.0912 4.8664 3.8091 SMD 72000 -10.2056 -12.1955 5.79164 0 0 -78.7642 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 72000 -11340.7 2.1079 -163.65 2.1079 -11151.4 -74.1526 -145.974 -67.5104 -12922.4 GPRESSURE: 72000 1005.08 -58.5625 11.9217 82.2273 1043.08 207.289 126.669 46.5808 -781.906 PRESSAVG: 72000 569.005 -148.534 122.011 -148.534 611.3 122.913 137.877 129.656 -1152.17 GPRESSAVG: 72000 578.44 -145.645 123.435 -154.924 615.816 127.276 151.664 125.544 -1153.65 TIMING: 72000 CPU: 1672.26, 0.0231614/step Wall: 1672.26, 0.0231614/step, 38.1392 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72000 6443.6249 12384.5166 5101.8841 251.7412 -113953.3118 1558.5934 2.2097 0.0000 35247.3781 -52963.3638 308.8156 -88210.7419 -52788.4021 309.6486 -11804.8155 422.0816 455538.1184 9.3790 13.5341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES SMD 72100 -10.0624 -12.2004 5.70512 0 0 -72.8224 PRESSURE: 72100 -12598 -430.673 200.464 -430.673 -11645.9 311.122 220.493 313.808 -13258.8 GPRESSURE: 72100 92.3028 -237.045 187.559 -214.979 583.326 356.471 75.8002 227.577 -1136.46 PRESSAVG: 72100 527.139 -84.5406 166.658 -84.5406 661.846 172.476 185.252 178.067 -1174.95 GPRESSAVG: 72100 533.293 -89.1235 160.121 -87.2001 663.721 176.887 185.115 179.574 -1181.65 ENERGY: 72100 6573.5569 12405.6476 5068.7632 249.7376 -113596.7777 1151.1947 3.5660 0.0000 35097.2896 -53047.0222 307.5006 -88144.3117 -52864.4467 309.4878 -12500.8630 -153.6120 455175.7096 4.6786 5.1203 SMD 72200 -9.68842 -12.9276 5.75162 0 0 -76.1224 PRESSURE: 72200 -12830.2 17.3457 467.777 17.3457 -11868.7 -258.359 480.988 -255.088 -13625.8 GPRESSURE: 72200 109.952 -11.1408 187.775 113.551 349.344 -140.644 475.046 -59.7695 -1390.99 PRESSAVG: 72200 589.22 -72.9718 90.5701 -72.9718 586.523 84.6155 106.344 86.8764 -1128.85 GPRESSAVG: 72200 583.835 -73.7461 93.1163 -72.679 583.785 76.4033 102.984 90.7536 -1119.73 ENERGY: 72200 6471.9452 12423.8100 5091.7284 237.1898 -113832.0879 1256.0684 3.9264 0.0000 35262.3718 -53085.0478 308.9470 -88347.4196 -52900.1262 309.0330 -12774.8750 -310.5649 455138.6193 15.6306 15.9624 LDB: ============= START OF LOAD BALANCING ============== 1721.28 LDB: ============== END OF LOAD BALANCING =============== 1721.28 SMD 72300 -10.0567 -13.1508 6.05442 0 0 -97.2301 PRESSURE: 72300 -11835.4 151.278 331.355 151.278 -11963.6 -152.723 346.169 -148.005 -13068.7 GPRESSURE: 72300 855.043 76.2821 310.327 2.83711 395.317 -26.9521 72.3913 -9.93125 -990.294 PRESSAVG: 72300 642.616 -133.71 119.736 -133.71 564.233 94.8179 133.462 98.7906 -1191.6 GPRESSAVG: 72300 647.071 -126.117 122.306 -133.505 557.737 95.309 136.306 95.0957 -1195.5 ENERGY: 72300 6424.7393 12434.5261 5034.3453 246.5565 -113644.6882 1175.1341 2.5836 0.0000 35271.6834 -53055.1198 309.0286 -88326.8032 -52870.6141 309.5716 -12289.2357 86.6888 454603.7520 5.0835 3.1027 LDB: ============= START OF LOAD BALANCING ============== 1723.6 LDB: TIME 1723.6 LOAD: AVG 1.53611 MAX 1.58742 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25673 LDB: TIME 1723.6 LOAD: AVG 1.53611 MAX 1.58742 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25673 LDB: ============== END OF LOAD BALANCING =============== 1723.61 SMD 72400 -10.2856 -12.934 6.21422 0 0 -108.402 PRESSURE: 72400 -11609.3 -169.445 478.543 -169.445 -11475.4 -95.3044 484.773 -92.0077 -12766.6 GPRESSURE: 72400 1046.54 -88.3132 447.47 -87.6425 786.465 -123.736 90.4587 -37.9265 -612.376 PRESSAVG: 72400 585.815 -41.3419 142.552 -41.3419 604.67 -76.3908 154.983 -72.7608 -1150.65 GPRESSAVG: 72400 573.987 -43.6044 135.39 -42.3879 604.188 -69.256 157.294 -60.4081 -1147.16 ENERGY: 72400 6398.4827 12318.2841 5049.7322 254.7831 -113474.0684 1248.4749 1.7475 0.0000 35250.2767 -52952.2873 308.8410 -88202.5640 -52767.1708 309.5949 -11950.4536 406.8762 455138.9419 13.2792 10.3379 SMD 72500 -10.1603 -12.4717 6.38984 0 0 -120.674 PRESSURE: 72500 -11912.5 -260.48 -25.5085 -260.48 -11732.1 324.166 -17.6851 338.595 -13749.9 GPRESSURE: 72500 545.263 -224.955 95.4406 -199.19 535.708 325.097 152.666 165.248 -1368.65 PRESSAVG: 72500 629.83 -85.5392 97.8272 -85.5392 556.4 -16.4936 104.589 -9.97378 -1123.89 GPRESSAVG: 72500 635.449 -89.992 112.546 -75.58 565.026 -14.6438 94.2405 -13.4496 -1131.46 ENERGY: 72500 6390.1728 12398.2442 5072.0702 250.4564 -113452.5312 1051.7253 2.9365 0.0000 35350.9961 -52935.9298 309.7234 -88286.9259 -52745.9445 310.1153 -12464.8326 -95.8948 454641.7137 20.7802 23.0053 SMD 72600 -10.5232 -12.2307 6.43643 0 0 -123.981 PRESSURE: 72600 -11079.3 -237.506 98.7752 -237.506 -11776.5 -21.6832 100.161 -12.6196 -13200.3 GPRESSURE: 72600 1379.86 -305.249 196.334 -275.125 696.401 -190.935 171.524 -23.7738 -899.346 PRESSAVG: 72600 672.805 -110.824 124.06 -110.824 566.855 -29.0144 128.679 -18.026 -1263.25 GPRESSAVG: 72600 658.869 -109.813 121.988 -122.433 564.136 -30.928 134.154 -31.1747 -1255.64 ENERGY: 72600 6445.4975 12378.4013 5080.8860 262.5974 -113911.3318 1422.3363 2.2871 0.0000 35291.0023 -53028.3238 309.1978 -88319.3261 -52837.1061 309.8524 -12018.6737 392.3037 453971.0624 -7.8621 -10.8770 SMD 72700 -10.3331 -12.3047 6.2561 0 0 -111.521 PRESSURE: 72700 -11575.2 -60.8839 -99.8081 -60.8839 -11134.5 9.78579 -86.804 18.9859 -13217.6 GPRESSURE: 72700 849.905 -102.862 -67.0132 -146.697 969.844 295.683 -167.617 87.5079 -1061.9 PRESSAVG: 72700 534.619 -126.465 -3.51278 -126.465 679.431 -66.4106 4.02803 -58.8971 -1232.64 GPRESSAVG: 72700 543.247 -127.243 -3.15635 -125.599 675.93 -64.6563 7.28589 -51.5012 -1238.23 ENERGY: 72700 6506.1272 12392.5883 5047.1218 267.1795 -113706.1281 1323.6802 1.9736 0.0000 35190.0190 -52977.4385 308.3131 -88167.4575 -52792.9833 310.0531 -11975.7721 252.6162 454024.2171 -6.1953 -6.3520 SMD 72800 -9.86281 -12.9072 5.8253 0 0 -81.6583 PRESSURE: 72800 -12064.8 -198.085 156.242 -198.085 -11448.8 -428.352 167.785 -425.525 -13880.1 GPRESSURE: 72800 513.005 -134.455 28.8501 -78.3292 370.184 -309.922 229.377 -302.252 -1466.12 PRESSAVG: 72800 648.945 -101.185 25.8449 -101.185 706.797 -20.6112 39.2892 -17.5079 -1296.59 GPRESSAVG: 72800 651.569 -89.4435 22.615 -89.2216 707.377 -21.872 47.2316 -14.9487 -1298.27 ENERGY: 72800 6481.2298 12216.9198 5065.7516 260.8603 -113550.2480 1222.5439 1.9511 0.0000 35324.2371 -52976.7544 309.4890 -88300.9915 -52794.0751 310.7388 -12464.5827 -194.3093 455177.4297 19.7188 20.2240 SMD 72900 -9.62098 -13.4579 5.66992 0 0 -70.9327 PRESSURE: 72900 -11716.5 -314.269 -49.8711 -314.269 -11488.5 -4.94907 -33.1546 -1.02426 -12982.1 GPRESSURE: 72900 736.348 -179.974 110.659 -139.199 741.081 13.8448 -54.8313 -117.631 -757.679 PRESSAVG: 72900 641.831 -106.685 90.3176 -106.685 575.636 -45.858 103.662 -43.4105 -1144.11 GPRESSAVG: 72900 641.693 -113.542 96.6198 -114.389 575.921 -46.8448 91.2526 -38.796 -1143.62 ENERGY: 72900 6428.4449 12302.2783 5078.1818 251.7952 -114005.8019 1489.3130 1.5747 0.0000 35459.3069 -52994.9071 310.6724 -88454.2140 -52806.8415 310.2033 -12062.3795 239.9165 454505.4509 24.4514 24.6649 SMD 73000 -9.91333 -13.0185 6.27269 0 0 -112.882 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 73000 -11657.7 -99.8068 183.696 -99.8068 -12212.2 -182.334 200.601 -181.362 -13095.8 GPRESSURE: 73000 742.361 -72.0684 99.3873 77.4038 90.9548 -191.213 165.36 20.7945 -1109.77 PRESSAVG: 73000 645.343 -121.384 73.0233 -121.384 420.168 -46.5681 90.1116 -43.5559 -1192 GPRESSAVG: 73000 638.962 -121.507 57.4802 -125.766 431.456 -39.8992 92.5217 -48.6718 -1193.08 TIMING: 73000 CPU: 1695.48, 0.0232208/step Wall: 1695.48, 0.0232208/step, 38.2305 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73000 6440.6624 12287.5238 5095.5079 244.9836 -113794.0516 1347.7705 2.0449 0.0000 35352.1898 -53023.3687 309.7339 -88375.5585 -52832.0486 310.5539 -12321.8844 -92.1501 455247.8698 -42.1618 -40.8871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES SMD 73100 -10.1169 -12.7652 5.97518 0 0 -92.2809 PRESSURE: 73100 -11609 -348.19 271.77 -348.19 -11496.8 -188.159 281.082 -190.552 -12720.6 GPRESSURE: 73100 660.884 -204.717 188.038 -215.008 725.549 -78.0835 137.046 -72.6866 -913.748 PRESSAVG: 73100 631.578 -173.879 151.689 -173.879 428.749 -70.6362 165.079 -70.7547 -1052.41 GPRESSAVG: 73100 630.146 -172.511 156.042 -172.364 427.882 -73.7731 163.199 -71.548 -1056.05 ENERGY: 73100 6288.8069 12203.5129 5097.5806 276.9708 -113599.0052 1327.1048 1.7151 0.0000 35267.7107 -53135.6033 308.9937 -88403.3141 -52940.7498 309.8044 -11942.1618 157.5619 455401.4632 2.6382 0.6600 SMD 73200 -9.99514 -13.6132 5.84424 0 0 -83.2526 PRESSURE: 73200 -11664.8 -8.58211 137.142 -8.58211 -11653.1 -239.499 148.055 -236.245 -12662.3 GPRESSURE: 73200 658.386 72.86 -89.6421 -7.49467 633.144 -40.1146 89.1198 -99.3512 -800.873 PRESSAVG: 73200 648.528 -138.537 119.679 -138.537 430.407 -99.1453 128.882 -97.5928 -1144.37 GPRESSAVG: 73200 650.088 -141.895 131.392 -148.712 422.343 -98.5151 128.083 -90.7414 -1136.14 ENERGY: 73200 6314.1206 12331.3319 5024.5521 251.0094 -113679.7464 1304.9618 1.4785 0.0000 35304.6041 -53147.6880 309.3170 -88452.2921 -52957.7713 309.2042 -11993.4165 163.5522 454895.8366 -21.8132 -21.2349 SMD 73300 -10.5015 -12.8301 5.6021 0 0 -66.4987 PRESSURE: 73300 -11550.6 -335.077 549.658 -335.077 -11448.9 39.5445 569.356 40.261 -13308.2 GPRESSURE: 73300 598.543 -91.8217 264.96 -156.204 523.505 -79.795 322.869 -0.887635 -1307.64 PRESSAVG: 73300 560.508 -74.3506 174.86 -74.3506 462.478 -87.4057 185.895 -87.5876 -1081.46 GPRESSAVG: 73300 563.812 -69.2543 163.894 -76.001 466.971 -90.7529 180.493 -92.4604 -1080.78 ENERGY: 73300 6343.2020 12313.3618 5038.9041 250.2931 -113363.2645 926.2382 3.0771 0.0000 35284.2915 -53203.8967 309.1390 -88488.1882 -53005.2513 308.6039 -12102.5676 -61.8645 455821.1040 -19.4908 -16.6672 SMD 73400 -10.863 -12.6335 5.73736 0 0 -75.9658 PRESSURE: 73400 -11156.9 -205.364 20.2804 -205.364 -11333.1 -233.365 36.4056 -234.146 -12918.6 GPRESSURE: 73400 918.959 -103.63 -151.777 -144.247 584.036 -112.328 -18.8767 -92.8345 -790.673 PRESSAVG: 73400 619.282 -23.3468 85.1121 -23.3468 513.701 -51.6518 105.307 -50.4119 -1170.55 GPRESSAVG: 73400 626.277 -39.9582 81.7739 -16.3463 511.462 -50.5197 108.162 -43.2327 -1175.85 ENERGY: 73400 6419.7307 12257.9139 5091.4591 260.6674 -113783.9330 1401.8725 1.8832 0.0000 35271.6378 -53078.7684 309.0282 -88350.4062 -52891.2694 308.8502 -11802.8331 237.4409 455243.4551 -12.5218 -12.7048 SMD 73500 -10.3297 -12.7994 5.46199 0 0 -56.9025 PRESSURE: 73500 -11659.7 -298.637 239.162 -298.637 -11873.9 -347.667 257.441 -344.945 -13761.1 GPRESSURE: 73500 252.734 -231.48 46.5649 -268.426 532.946 -288.755 219.068 -256.233 -1353.73 PRESSAVG: 73500 641.081 -24.0646 70.9655 -24.0646 556.363 -49.1889 87.848 -46.6223 -1161.77 GPRESSAVG: 73500 637.228 -22.2455 78.1499 -24.6407 563.459 -47.9627 90.225 -49.5022 -1158.16 ENERGY: 73500 6485.9666 12326.0120 5081.2195 254.1695 -113289.8755 974.0354 4.1802 0.0000 35163.3447 -53000.9477 308.0794 -88164.2924 -52821.9077 309.7401 -12431.5836 -189.3498 456547.8142 11.8905 14.1757 SMD 73600 -9.924 -12.9572 5.28711 0 0 -44.8214 PRESSURE: 73600 -11690.6 -39.3958 421.734 -39.3958 -12119 -47.7427 438.552 -48.7066 -14089.2 GPRESSURE: 73600 558.093 -109.001 313.98 13.1362 439.521 -1.47808 203.331 -141.058 -1570.35 PRESSAVG: 73600 761.749 -117.467 102.81 -117.467 557.341 57.1131 120.544 58.2909 -1289.33 GPRESSAVG: 73600 759.805 -115.607 110.355 -104.82 558.77 53.7009 117.384 58.2857 -1284.98 ENERGY: 73600 6454.6391 12282.5163 5056.1528 248.1083 -113250.1794 1112.2463 2.3948 0.0000 35190.3428 -52903.7789 308.3159 -88094.1217 -52719.1872 309.2989 -12632.9037 -190.9112 456484.0272 9.9195 11.1985 SMD 73700 -10.1173 -13.2187 5.4607 0 0 -56.9521 PRESSURE: 73700 -12116.5 -31.7209 135.739 -31.7209 -11925.3 189.763 151.383 193.603 -13755.7 GPRESSURE: 73700 398.367 -317.807 -19.9967 28.5383 479.895 233.488 -82.7127 -89.6778 -1658.88 PRESSAVG: 73700 704.609 -18.8269 57.7966 -18.8269 594.14 56.3293 75.5203 57.7155 -1238.74 GPRESSAVG: 73700 703.342 -16.5329 41.2088 -30.0306 585.395 52.7973 77.4854 54.0412 -1243.32 ENERGY: 73700 6545.2618 12286.4544 5019.4735 263.6169 -113312.9887 984.9409 2.0799 0.0000 35323.2822 -52887.8791 309.4806 -88211.1613 -52700.3459 309.0965 -12599.1820 -260.2069 455607.6412 20.0028 15.1403 SMD 73800 -10.2617 -13.2999 5.65519 0 0 -70.5347 PRESSURE: 73800 -11811.9 313.431 -122.047 313.431 -11532.4 68.845 -107.569 71.5603 -13211.2 GPRESSURE: 73800 690.579 35.5082 -377.78 239.922 600.791 61.1105 -142.23 98.3735 -1178.65 PRESSAVG: 73800 566.749 58.6597 128.993 58.6597 570.323 -25.9759 144.268 -22.7188 -1200.72 GPRESSAVG: 73800 568.622 65.5781 133.103 68.3075 567.904 -26.7348 151.18 -21.5585 -1204.7 ENERGY: 73800 6446.0779 12360.1195 5042.9809 253.3240 -113108.9206 863.0963 1.6928 0.0000 35263.7098 -52877.9194 308.9587 -88141.6292 -52693.7623 310.3225 -12185.1507 37.5726 455754.6441 -21.2146 -22.7242 SMD 73900 -9.98667 -13.1109 5.29879 0 0 -45.8417 PRESSURE: 73900 -11827.2 24.5177 87.282 24.5177 -11999.3 179.103 91.1458 189.158 -13433.8 GPRESSURE: 73900 506.128 -41.4174 124.333 -71.9045 168.01 178.421 157.641 48.951 -1641.92 PRESSAVG: 73900 575.047 35.2147 236.773 35.2147 592.246 -53.4187 247.368 -46.1859 -1116.02 GPRESSAVG: 73900 570.174 36.6695 240.361 31.9986 595.506 -52.7459 237.866 -49.8616 -1118.1 ENERGY: 73900 6511.9489 12131.3291 5072.4495 250.1967 -113062.7604 815.6211 1.3586 0.0000 35396.5471 -52883.3095 310.1225 -88279.8565 -52698.1278 309.2301 -12420.1269 -322.5957 455303.8326 17.0924 15.8599 SMD 74000 -9.66118 -13.0581 5.60447 0 0 -67.1495 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 74000 -10911.5 -212.786 -104.06 -212.786 -10938.4 -37.7437 -101.502 -31.3816 -12407.7 GPRESSURE: 74000 1298.94 -183.614 84.5876 -144.443 1079.55 10.4994 172.127 37.0064 -539.855 PRESSAVG: 74000 648.864 21.5765 226.565 21.5765 596.849 -79.1182 226.167 -71.3523 -1247.31 GPRESSAVG: 74000 654.051 24.2372 227.056 14.0148 592.25 -76.2466 228.57 -73.7245 -1247 TIMING: 74000 CPU: 1718.87, 0.0233906/step Wall: 1718.87, 0.0233906/step, 38.5036 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74000 6321.1736 12365.8508 5083.8314 251.6352 -113379.5349 1112.2648 1.2396 0.0000 35354.0129 -52889.5266 309.7499 -88243.5395 -52708.0378 309.8452 -11419.2071 612.8785 454440.7275 -0.5334 -0.2346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES SMD 74100 -9.96509 -12.8315 6.02169 0 0 -96.207 PRESSURE: 74100 -11981.4 136.038 252.022 136.038 -12326.7 -48.0847 256.471 -24.4796 -13687.2 GPRESSURE: 74100 326.922 105.343 114.399 1.59693 16.2812 44.7552 201.182 0.63282 -1367.34 PRESSAVG: 74100 584.591 -52.6793 99.8043 -52.6793 553.434 -74.4786 102.971 -59.1994 -1186.87 GPRESSAVG: 74100 580.357 -54.6407 95.662 -49.5944 559.214 -71.9247 100.843 -63.5497 -1174.14 ENERGY: 74100 6516.0490 12191.7066 5083.8114 226.3280 -113112.3963 998.9984 2.7832 0.0000 35151.1408 -52941.5789 307.9724 -88092.7197 -52748.3553 309.9498 -12665.0978 -341.3791 456364.3740 -16.2827 -11.5223 SMD 74200 -10.3172 -12.7482 5.77489 0 0 -79.129 PRESSURE: 74200 -12115.5 251.248 438.639 251.248 -11271.3 357.289 443.045 380.234 -13757.7 GPRESSURE: 74200 447.296 249.485 74.0171 12.4638 828.354 314.713 299.664 333.274 -1515.94 PRESSAVG: 74200 633.986 89.683 116.695 89.683 546.176 -91.4882 120.323 -71.9151 -1161.38 GPRESSAVG: 74200 637.782 87.6399 118.249 91.3064 550.687 -90.6232 117.521 -64.2582 -1162.05 ENERGY: 74200 6405.7917 12321.7331 5057.2961 246.7891 -113408.5938 1161.7153 1.8813 0.0000 35198.3032 -53015.0841 308.3856 -88213.3872 -52829.3719 309.4254 -12381.5178 -80.0963 455260.6178 6.2615 8.8062 SMD 74300 -10.5338 -13.1485 5.37422 0 0 -51.36 PRESSURE: 74300 -11612.2 -40.9976 368.761 -40.9976 -11422.5 -369.229 371.209 -356.866 -13591.6 GPRESSURE: 74300 851.14 11.1521 283.079 -70.0289 878.063 -129.158 169.696 -268.63 -1142.53 PRESSAVG: 74300 524.318 101.149 154.239 101.149 640.774 -125.202 158.177 -103.759 -1096.43 GPRESSAVG: 74300 528.996 106.465 152.52 94.8586 632.178 -139.3 169.065 -101.32 -1098.57 ENERGY: 74300 6421.4944 12214.6713 5008.3340 255.7539 -113244.2150 1017.3491 0.4705 0.0000 35304.6964 -53021.4454 309.3178 -88326.1418 -52833.0018 309.6547 -12208.7757 195.5591 455676.4582 22.8861 20.8678 SMD 74400 -10.3915 -13.3806 5.29323 0 0 -45.8028 PRESSURE: 74400 -11728.6 175.614 318.948 175.614 -11826.2 -278.774 324.391 -262.219 -13426.6 GPRESSURE: 74400 714.27 115.676 407.573 -24.4916 312.083 -30.5654 178.016 -25.1671 -1266.16 PRESSAVG: 74400 631.25 -13.3656 126.53 -13.3656 585.646 -11.7194 130.972 0.419884 -1199.58 GPRESSAVG: 74400 629.256 -26.7638 123.372 -6.34571 579.709 5.72457 132.751 0.19924 -1202.31 ENERGY: 74400 6326.4130 12396.7942 5044.6779 262.7274 -113541.0838 1274.2780 0.7321 0.0000 35276.9521 -52958.5091 309.0747 -88235.4612 -52777.0950 309.2812 -12327.1454 -79.9355 456799.6950 5.7710 2.2183 SMD 74500 -10.1568 -13.143 5.4492 0 0 -56.709 PRESSURE: 74500 -11547.3 108.502 253.111 108.502 -11353.6 -141.619 253.296 -128.376 -13519.3 GPRESSURE: 74500 712.924 73.0051 231.839 209.065 790.2 -5.69023 216.07 -294.3 -1230.97 PRESSAVG: 74500 661.933 6.21061 132.826 6.21061 624.911 -111.308 134.766 -94.9479 -1179.39 GPRESSAVG: 74500 656.071 7.81171 135.834 2.89478 622.919 -124.741 133.103 -87.4051 -1187.6 ENERGY: 74500 6391.0878 12326.2294 5120.3590 239.6818 -113789.2268 1421.5708 0.4760 0.0000 35223.4444 -53066.3777 308.6059 -88289.8221 -52872.9861 308.9745 -12140.0615 90.7171 455727.1924 35.8182 30.4632 SMD 74600 -10.4112 -13.335 5.49259 0 0 -59.7929 PRESSURE: 74600 -12058 227.845 140.993 227.845 -11068.2 297.241 139.384 318.095 -13253.4 GPRESSURE: 74600 177.726 -54.9251 51.5816 145.112 928.994 206.865 163.827 126.479 -1248.83 PRESSAVG: 74600 715.147 -48.7394 120.211 -48.7394 557.691 48.7398 123.021 67.1386 -1354.06 GPRESSAVG: 74600 711.832 -43.8357 116.28 -50.6455 559.363 57.2626 126.386 62.7532 -1341.39 ENERGY: 74600 6296.9851 12344.6056 5100.3195 240.6168 -113379.1567 1078.8233 1.5206 0.0000 35208.2419 -53108.0438 308.4727 -88316.2857 -52915.0504 308.7613 -12126.5177 -47.3699 456552.3618 -27.0724 -23.3995 SMD 74700 -10.23 -13.2992 5.45177 0 0 -57.026 PRESSURE: 74700 -11347.7 140.523 133.484 140.523 -11734 76.3466 133.91 88.1024 -13816.2 GPRESSURE: 74700 581.318 -77.6471 70.4321 -27.7314 421.498 178.993 65.9699 82.6305 -1676.72 PRESSAVG: 74700 624.496 -53.6655 98.1262 -53.6655 669.81 42.5565 96.9669 57.5903 -1299.59 GPRESSAVG: 74700 626.182 -53.2075 106.586 -59.4721 672.28 38.03 86.7665 47.475 -1302.3 ENERGY: 74700 6363.8338 12377.3701 5070.9293 271.2379 -113457.4594 984.9580 0.9534 0.0000 35272.7135 -53115.4635 309.0376 -88388.1770 -52928.8198 308.8346 -12299.3131 -224.6347 455681.9780 -1.7596 -1.2807 SMD 74800 -9.95683 -12.9067 5.34288 0 0 -49.53 PRESSURE: 74800 -11114.3 -204.975 386.13 -204.975 -11333.2 -129.148 383.896 -117.002 -13544.7 GPRESSURE: 74800 1199.57 -370.834 323.875 -219.743 769.122 86.71 489.72 -7.95134 -1073.38 PRESSAVG: 74800 716.343 80.4144 58.4187 80.4144 702.657 55.116 56.2753 70.3725 -1403.48 GPRESSAVG: 74800 724.022 83.1575 67.8511 93.3644 701.307 57.2978 60.3258 82.761 -1406.89 ENERGY: 74800 6315.2070 12328.5939 5047.3194 256.7309 -113539.0202 1229.7796 0.5074 0.0000 35288.5200 -53072.3621 309.1761 -88360.8821 -52880.1716 309.0378 -11997.3766 298.4392 454584.2117 5.1721 6.1458 SMD 74900 -10.0626 -12.9001 5.78926 0 0 -80.6136 PRESSURE: 74900 -11453 189.556 169.694 189.556 -11530 -87.7194 171.897 -79.498 -13211.4 GPRESSURE: 74900 607.671 134.997 229.658 58.4195 632.509 110.176 268.79 -120.535 -812.243 PRESSAVG: 74900 619.936 18.9729 53.6998 18.9729 665.898 20.086 52.5328 26.1655 -1341.03 GPRESSAVG: 74900 616.187 14.5898 46.1023 11.3052 668.51 18.8913 59.2975 22.3585 -1340.71 ENERGY: 74900 6368.6603 12355.3287 5105.7715 258.1098 -113743.2974 1285.3577 0.2278 0.0000 35213.3189 -53156.5229 308.5172 -88369.8418 -52970.6304 309.0631 -12064.7937 142.6456 455413.2818 -18.3977 -18.6697 SMD 75000 -10.0554 -13.2327 5.84161 0 0 -84.3204 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 75000 -11351.4 -177.431 715.073 -177.431 -11735.1 -400.711 723.539 -389.824 -13249.4 GPRESSURE: 75000 855.469 -228.203 557.504 -105.981 506.11 -222.494 477.873 -132.098 -1016.68 PRESSAVG: 75000 551.325 33.5446 101.934 33.5446 705.592 -66.4878 109.451 -58.6018 -1240.08 GPRESSAVG: 75000 556.061 31.3947 94.4254 42.8872 715.207 -65.5817 96.9196 -63.3167 -1244.09 TIMING: 75000 CPU: 1742.12, 0.0232451/step Wall: 1742.12, 0.0232451/step, 38.2575 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75000 6365.1239 12334.5377 5077.3551 254.5167 -113660.9712 1355.5652 0.4496 0.0000 35175.0212 -53098.4018 308.1817 -88273.4230 -52918.1056 308.9310 -12111.9584 114.9652 455853.6966 5.6122 9.0585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES SMD 75100 -10.0105 -13.3315 5.97444 0 0 -93.6185 PRESSURE: 75100 -11799.6 -73.4483 28.5238 -73.4483 -11929.4 176.892 39.7608 186.605 -13677.7 GPRESSURE: 75100 369.522 -8.91386 -38.8954 -36.7464 365.695 86.7211 202.2 133.918 -1473.45 PRESSAVG: 75100 621.992 60.2477 148.247 60.2477 701.133 113.781 158.533 125.83 -1292.01 GPRESSAVG: 75100 616.755 67.6814 154.638 50.762 696.622 104.484 169.525 130.26 -1291.67 ENERGY: 75100 6426.7531 12357.8284 5077.5935 242.6099 -113558.4170 1147.5842 0.6365 0.0000 35249.9368 -53055.4747 308.8380 -88305.4114 -52867.7010 308.9762 -12468.9271 -246.0776 455317.8487 10.3721 7.2351 SMD 75200 -10.1742 -13.2922 6.16117 0 0 -106.662 PRESSURE: 75200 -11945.4 -17.4277 -97.3482 -17.4277 -11704.1 539.98 -86.1305 553.315 -13594 GPRESSURE: 75200 479.654 92.2905 -95.9496 46.6722 550.064 207.306 -297.63 91.6029 -1554.02 PRESSAVG: 75200 634.273 -16.1479 22.2572 -16.1479 694.589 65.6578 33.3439 78.33 -1325.93 GPRESSAVG: 75200 636.806 -17.3021 25.8879 -11.6982 687.41 71.0131 26.6433 73.8384 -1319.18 ENERGY: 75200 6389.6743 12307.8046 5086.4568 248.5746 -113460.2966 1149.9227 1.2110 0.0000 35151.8218 -53124.8308 307.9784 -88276.6526 -52938.5209 308.9834 -12414.5106 -174.7674 455274.9769 0.9776 1.6792 SMD 75300 -10.1559 -12.906 5.84153 0 0 -84.5233 PRESSURE: 75300 -12006.9 -206.175 -72.7246 -206.175 -12259.1 369.668 -49.3493 375.418 -13408.5 GPRESSURE: 75300 261.775 -140.569 27.2212 -53.3795 385.119 113.39 -37.8038 94.9915 -1072.34 PRESSAVG: 75300 525.867 -12.508 79.017 -12.508 619.003 -7.71969 95.9342 -2.60092 -1221.98 GPRESSAVG: 75300 525.939 -25.176 76.3364 -5.29709 622.236 -0.377423 99.4145 -12.3614 -1224.44 ENERGY: 75300 6487.7539 12277.8021 5080.7707 264.3133 -113546.3263 1167.3356 2.3699 0.0000 35127.8920 -53138.0888 307.7687 -88265.9808 -52955.6763 309.0031 -12558.1636 -141.8155 454299.6080 -25.7047 -25.4220 SMD 75400 -9.71004 -12.2119 5.10654 0 0 -33.5262 PRESSURE: 75400 -12033.5 110.888 -454.935 110.888 -11879.4 -44.8076 -430.489 -39.2292 -13555.7 GPRESSURE: 75400 371.245 -59.4544 -196.84 -29.2127 413.45 5.49366 -281.746 -226.347 -1319.1 PRESSAVG: 75400 545.665 -81.2136 -65.469 -81.2136 578.974 65.7286 -42.6604 69.9209 -1056.43 GPRESSAVG: 75400 541.335 -65.0692 -68.6085 -97.0519 574.253 58.3816 -43.3329 80.4187 -1059.83 ENERGY: 75400 6485.2635 12408.1606 5013.0763 266.6217 -113344.6468 861.6594 2.2768 0.0000 35161.7065 -53145.8821 308.0650 -88307.5885 -52964.5422 309.5649 -12489.5308 -178.1360 455068.9009 22.7359 18.5853 SMD 75500 -9.10998 -12.0404 4.97715 0 0 -24.6063 PRESSURE: 75500 -11136.6 141.775 -315.166 141.775 -11528.2 384.869 -302.971 390.673 -12906.2 GPRESSURE: 75500 1004.43 93.9269 -258.17 -109.091 686.563 360.222 -169.311 152.752 -741.435 PRESSAVG: 75500 638.521 -2.27522 -99.484 -2.27522 531.469 5.50696 -81.7094 16.2714 -1133.52 GPRESSAVG: 75500 638.974 -7.18645 -96.995 0.0273879 527.406 11.5933 -83.4715 10.1109 -1134.45 ENERGY: 75500 6384.2245 12279.3521 5032.5247 238.8332 -113768.6487 1357.5709 0.8824 0.0000 35368.2904 -53106.9704 309.8750 -88475.2608 -52923.2734 309.5607 -11857.0051 316.5193 454300.7312 12.1556 10.6433 SMD 75600 -9.07647 -12.3365 5.27122 0 0 -45.1075 PRESSURE: 75600 -10691.1 -342.298 -193.606 -342.298 -10879.4 -215.719 -185.705 -218.323 -13029.2 GPRESSURE: 75600 1231.76 43.835 -62.3909 -153.423 926.623 -256.477 -128.729 -154.643 -937.449 PRESSAVG: 75600 671.952 -22.3656 16.5205 -22.3656 565.621 68.6866 27.5415 71.12 -1252.87 GPRESSAVG: 75600 677.304 -24.1596 8.02802 -13.6502 564.925 68.5357 33.4283 78.5437 -1252 ENERGY: 75600 6226.9601 12375.4851 5068.7775 252.9927 -113443.2280 1138.2258 0.6636 0.0000 35234.5941 -53145.5292 308.7036 -88380.1233 -52959.8495 308.7305 -11533.2353 406.9792 454363.6361 -5.0976 -3.2553 SMD 75700 -9.65524 -12.6177 5.61273 0 0 -68.9041 PRESSURE: 75700 -11910.5 -95.3204 18.3823 -95.3204 -11622.6 15.062 23.5771 23.7716 -12673.7 GPRESSURE: 75700 251.409 29.6987 -17.301 -35.5188 357.492 237.997 25.2118 -96.6248 -645.08 PRESSAVG: 75700 547.837 -35.7396 -8.23985 -35.7396 549.221 41.3881 -1.2741 42.8205 -1089.02 GPRESSAVG: 75700 543.883 -33.0316 -1.40385 -37.3589 561.935 47.9859 -3.56739 46.7082 -1084.27 ENERGY: 75700 6392.2235 12237.7680 5079.6101 248.0452 -113454.1123 1154.9191 0.3823 0.0000 35194.1376 -53147.0266 308.3491 -88341.1642 -52953.6561 308.2350 -12068.9679 -12.0596 455041.7140 2.6798 7.1817 SMD 75800 -9.86323 -12.5932 5.86836 0 0 -86.7351 PRESSURE: 75800 -11750.1 -195.57 94.9178 -195.57 -11516.2 -211.03 104.474 -197.776 -13765.6 GPRESSURE: 75800 607.278 -208.157 219.364 -292.486 497.938 -12.0271 127.13 -156.301 -1466.01 PRESSAVG: 75800 608.172 -80.9337 89.8878 -80.9337 544.207 90.5103 96.5026 99.8434 -1107.64 GPRESSAVG: 75800 611.411 -81.6807 88.0221 -82.5175 543.878 75.4977 89.9467 101.691 -1109.2 ENERGY: 75800 6421.8494 12265.9251 5026.3942 260.3511 -113359.4034 906.2147 0.9545 0.0000 35307.8368 -53169.8776 309.3453 -88477.7144 -52984.1681 308.9975 -12343.9732 -120.2643 455037.1188 14.9135 15.3621 SMD 75900 -9.66548 -12.5274 6.06041 0 0 -100.147 PRESSURE: 75900 -11530.4 -289.32 -360.63 -289.32 -11982.3 246.924 -358.368 261.868 -13806.4 GPRESSURE: 75900 531.1 -233.655 58.4193 -212.921 161.959 225.213 -253.114 209.696 -1630.55 PRESSAVG: 75900 663.148 -80.458 34.3023 -80.458 480.526 91.8497 38.4312 107.713 -1154.79 GPRESSAVG: 75900 661.453 -81.5821 30.2783 -86.5953 472.691 86.9645 53.2462 94.8307 -1149.8 ENERGY: 75900 6462.5422 12349.1964 5055.8827 251.8613 -113451.7252 1008.5381 0.8819 0.0000 35060.2562 -53262.5664 307.1762 -88322.8225 -53074.9920 309.0209 -12439.6685 -312.4964 455715.0661 -3.7048 -5.2196 SMD 76000 -9.30124 -12.5121 6.02981 0 0 -98.0908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 76000 -11368.8 -367.881 341.87 -367.881 -11634.1 7.24316 340.532 20.2542 -13273.1 GPRESSURE: 76000 1071.14 -131.48 403.142 108.93 637.02 -144.249 198.198 -8.93478 -1406.66 PRESSAVG: 76000 775.301 -142.835 37.9813 -142.835 485.521 119.769 40.6874 132.875 -1227.69 GPRESSAVG: 76000 784.253 -136.328 47.6133 -136.317 492.755 125.931 29.0437 132.862 -1237.1 TIMING: 76000 CPU: 1765.36, 0.0232452/step Wall: 1765.36, 0.0232452/step, 38.2513 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76000 6429.7323 12335.4558 5091.9163 240.0886 -113863.5543 1481.1449 1.1859 0.0000 35080.6928 -53203.3376 307.3552 -88284.0304 -53021.1663 308.4011 -12092.0122 100.4989 454719.2032 11.0432 13.3012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES SMD 76100 -9.45129 -12.9936 5.71 0 0 -75.9402 PRESSURE: 76100 -11294.4 -16.3699 -308.859 -16.3699 -11917.9 462.802 -307.594 478.004 -13767.8 GPRESSURE: 76100 942.109 196.512 -189.753 -44.9714 759.426 144.348 -100.04 117.592 -1382.92 PRESSAVG: 76100 686.955 -38.5158 32.9133 -38.5158 535.783 112.111 33.0377 125.228 -1234.99 GPRESSAVG: 76100 673.745 -45.4283 37.8169 -40.2028 547.093 114.074 17.5516 131.696 -1225.11 ENERGY: 76100 6461.8580 12421.2710 5033.7433 258.4539 -113714.6959 1272.2869 2.3769 0.0000 35186.0340 -53078.6720 308.2781 -88264.7060 -52889.0575 308.6246 -12326.7045 106.2038 455013.6874 -4.0833 -1.4228 SMD 76200 -8.99913 -13.1617 5.52803 0 0 -63.367 PRESSURE: 76200 -11983.5 -279.237 -293.914 -279.237 -12198.1 293.731 -297.325 300.771 -14154.2 GPRESSURE: 76200 138.66 -97.1642 3.61833 -28.3209 83.1414 2.46107 -42.1633 37.4229 -1869.57 PRESSAVG: 76200 686.173 -75.3849 5.66766 -75.3849 541.651 97.1651 5.59539 105.317 -1146.3 GPRESSAVG: 76200 696.542 -76.502 0.922274 -78.7529 532.402 99.3916 18.8367 106.098 -1162.88 ENERGY: 76200 6427.7751 12104.1832 5078.4417 238.9476 -113252.3003 1007.6730 1.8815 0.0000 35303.8974 -53089.5008 309.3108 -88393.3982 -52897.1160 309.0111 -12778.5792 -549.2554 456238.8498 27.1740 22.0199 LDB: ============= START OF LOAD BALANCING ============== 1814.42 LDB: ============== END OF LOAD BALANCING =============== 1814.42 SMD 76300 -9.20134 -12.5093 5.67099 0 0 -73.3694 PRESSURE: 76300 -11332.9 -112.401 -317.528 -112.401 -12122.4 415.222 -319.203 431.869 -13749 GPRESSURE: 76300 746.881 17.2898 -105.515 -205.248 129.047 239.77 -109.84 217.119 -1463.63 PRESSAVG: 76300 726.268 -151.871 35.3549 -151.871 612.028 177.906 31.4645 190.516 -1274.09 GPRESSAVG: 76300 719.907 -146.312 34.4585 -150.002 603.78 181.337 27.922 188.134 -1269.8 ENERGY: 76300 6390.5195 12270.6287 5038.2157 250.4883 -113608.3032 1131.5450 2.0789 0.0000 35355.7343 -53169.0927 309.7650 -88524.8270 -52980.0432 309.2369 -12401.4459 -195.9012 455368.4492 21.4035 17.9616 LDB: ============= START OF LOAD BALANCING ============== 1816.73 LDB: TIME 1816.74 LOAD: AVG 1.53927 MAX 1.59137 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25927 LDB: TIME 1816.74 LOAD: AVG 1.53927 MAX 1.59137 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25927 LDB: ============== END OF LOAD BALANCING =============== 1816.74 SMD 76400 -9.51999 -12.6708 5.67085 0 0 -73.4285 PRESSURE: 76400 -11132.8 -254.326 269.222 -254.326 -12528.3 423.791 270.281 434.678 -13039.1 GPRESSURE: 76400 804.519 -246.669 342.75 -354.623 187.705 383.777 207.295 174.669 -1025.06 PRESSAVG: 76400 611.302 -63.063 105.223 -63.063 371.063 199.522 103.256 213.405 -1090.68 GPRESSAVG: 76400 616.723 -80.3423 89.8335 -60.1777 379.427 197.672 102.603 220.16 -1082.18 ENERGY: 76400 6501.3409 12298.8569 5040.1188 253.4988 -113559.5535 1175.3971 1.4138 0.0000 35205.9138 -53083.0133 308.4523 -88288.9271 -52900.1056 309.0499 -12233.3726 -10.9455 454904.0309 -36.1045 -28.6760 SMD 76500 -10.1262 -13.5313 5.48938 0 0 -60.8899 PRESSURE: 76500 -11275.8 -477.56 -57.1899 -477.56 -12098.3 168.778 -52.4311 179.386 -12799.2 GPRESSURE: 76500 1050.4 -210.696 17.165 -179.731 621.226 47.1371 13.8878 205.162 -693.66 PRESSAVG: 76500 651.712 -74.8475 15.4395 -74.8475 432.035 81.2134 17.9539 91.5768 -1165.43 GPRESSAVG: 76500 653.138 -64.2828 24.8988 -74.8463 428.551 82.225 20.3273 86.9238 -1171.96 ENERGY: 76500 6519.3610 12250.2241 4981.2206 258.2105 -113807.7848 1374.4072 1.4540 0.0000 35366.7592 -53056.1482 309.8615 -88422.9074 -52868.1224 310.2902 -12057.7445 325.9903 454492.7710 -27.2282 -30.0894 SMD 76600 -10.3256 -13.8654 5.65476 0 0 -72.4501 PRESSURE: 76600 -11639.6 -10.6248 -72.8335 -10.6248 -12473.8 -301.384 -64.8562 -289.023 -13237.6 GPRESSURE: 76600 685.136 103.752 37.0629 178.242 -34.7199 -115.788 -309.405 -261.851 -1163.09 PRESSAVG: 76600 649.264 -70.3808 18.0928 -70.3808 569.492 24.8579 23.301 35.8404 -1105.25 GPRESSAVG: 76600 645.962 -75.1202 22.2943 -68.0729 564.154 24.7661 25.1815 36.7035 -1097.57 ENERGY: 76600 6451.8916 12329.4436 4986.6209 251.6998 -113384.8073 1021.8687 2.0422 0.0000 35296.5819 -53044.6586 309.2467 -88341.2405 -52857.6819 309.8222 -12450.3139 -170.8920 455210.1310 37.8365 37.5139 SMD 76700 -10.3943 -13.6521 5.3518 0 0 -51.4698 PRESSURE: 76700 -11670.5 73.3693 -53.8024 73.3693 -11500.1 -90.7719 -46.7045 -78.2551 -13736 GPRESSURE: 76700 533.071 217.485 11.0134 -18.8566 653.28 -111.67 -105.708 -89.3008 -1613.58 PRESSAVG: 76700 581.428 -116.958 153.553 -116.958 565.336 21.8598 161.243 33.7754 -1070.38 GPRESSAVG: 76700 589.992 -113.204 147.974 -127.448 566.128 10.2764 161.863 34.2522 -1080.25 ENERGY: 76700 6575.5536 12254.8926 5091.2561 257.2760 -113575.3683 1103.1418 1.4004 0.0000 35355.5247 -52936.3230 309.7631 -88291.8478 -52750.1504 310.0175 -12302.2284 -142.4111 454691.2140 25.4623 25.2891 SMD 76800 -10.1032 -13.7696 5.75014 0 0 -79.2158 PRESSURE: 76800 -11448.9 -359.815 -93.8363 -359.815 -11899.7 -220.854 -90.3618 -212.556 -13546.4 GPRESSURE: 76800 795.161 -31.3189 -167.126 -204.889 332.841 -79.042 -179.246 -46.8461 -1486.54 PRESSAVG: 76800 590.184 -80.8467 78.3431 -80.8467 593.672 -12.823 81.7419 -0.265231 -1170.87 GPRESSAVG: 76800 587.296 -76.0496 78.0151 -70.6204 594.61 -11.4872 80.1199 -6.97358 -1166.85 ENERGY: 76800 6487.2027 12309.6975 5067.5696 245.0273 -113510.2119 1189.5284 0.2741 0.0000 35248.7561 -52962.1561 308.8277 -88210.9122 -52774.8439 310.5094 -12298.3580 -119.5109 455403.2793 4.3303 5.0204 SMD 76900 -10.1565 -13.5236 5.79418 0 0 -82.3452 PRESSURE: 76900 -11375.2 -343.82 -40.7055 -343.82 -11504.6 -677.124 -38.3761 -670.296 -12877.4 GPRESSURE: 76900 981.997 -79.3232 -113.458 -367.287 1222.94 -349.791 -27.2511 -436.417 -690.02 PRESSAVG: 76900 648.093 -97.3374 62.0011 -97.3374 573.546 -115.086 66.1619 -107.712 -1152.26 GPRESSAVG: 76900 640.29 -94.0595 75.4 -90.013 577.463 -112.899 47.205 -97.1244 -1145.54 ENERGY: 76900 6441.5870 12260.3912 5087.2812 262.6045 -113829.1637 1642.0866 1.3472 0.0000 35293.7639 -52840.1022 309.2220 -88133.8661 -52654.7166 310.3844 -11919.0533 504.9740 455068.3958 23.1258 24.0706 SMD 77000 -10.2263 -13.692 5.84832 0 0 -86.1765 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 77000 -12077.9 -193.845 -213.782 -193.845 -12210.4 -219.553 -201.837 -218.495 -13683.5 GPRESSURE: 77000 226.202 -137.805 12.082 -34.6279 200.164 -157.58 -73.3429 -58.5496 -1621.59 PRESSAVG: 77000 515.474 -102.315 37.925 -102.315 493.383 -150.562 45.8395 -147.937 -1092.16 GPRESSAVG: 77000 516.123 -96.4724 21.2502 -118.888 497.243 -135.722 68.7471 -153.825 -1097.85 TIMING: 77000 CPU: 1788.56, 0.0231984/step Wall: 1788.56, 0.0231984/step, 38.1678 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77000 6487.6761 12272.6563 5053.3923 254.3016 -113352.1692 1155.6337 1.5383 0.0000 35231.6920 -52895.2788 308.6782 -88126.9709 -52702.4683 309.7668 -12657.2685 -398.4071 456375.0753 -27.7685 -28.1603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES SMD 77100 -10.0537 -14.0114 5.61421 0 0 -69.9801 PRESSURE: 77100 -11233.3 -504.904 91.5744 -504.904 -11116.8 -112.142 100.071 -109.371 -13572.2 GPRESSURE: 77100 967.772 -386.607 127.377 -304.509 754.64 -26.3671 114.347 -109.874 -1246.21 PRESSAVG: 77100 652.927 -131.028 89.8347 -131.028 584.609 -78.6017 103.456 -77.0676 -1109.75 GPRESSAVG: 77100 653.418 -142.644 91.8877 -124.301 573.23 -88.9713 96.8902 -79.4602 -1104.88 ENERGY: 77100 6486.5691 12453.0568 5084.2759 232.7278 -113748.3748 1340.1131 0.5014 0.0000 35248.3029 -52902.8277 308.8237 -88151.1306 -52714.5526 309.5245 -11974.1205 158.7339 454492.5996 42.5964 40.5879 SMD 77200 -10.3457 -13.3553 5.2511 0 0 -44.8207 PRESSURE: 77200 -11922.5 -413.338 89.7562 -413.338 -11443.4 -337.452 98.3647 -333.379 -13290.5 GPRESSURE: 77200 742.935 -271.03 -33.1902 -224.932 791.953 -228.237 108.662 -197.868 -900.022 PRESSAVG: 77200 621.69 -119.301 32.9618 -119.301 658.674 -85.8526 40.803 -82.7684 -1237.67 GPRESSAVG: 77200 631.904 -119.554 40.0061 -117.171 654.701 -81.0922 40.8378 -87.0916 -1234.08 ENERGY: 77200 6532.0193 12407.2572 5129.0814 239.1758 -113816.5058 1361.5307 0.5952 0.0000 35283.7378 -52863.1083 309.1342 -88146.8461 -52682.1931 310.4282 -12218.7746 211.6218 454651.0598 14.2308 17.5093 SMD 77300 -10.3688 -13.2429 5.61761 0 0 -70.3553 PRESSURE: 77300 -11253.3 152.096 166.994 152.096 -11265.9 58.169 164.775 52.3344 -12621.4 GPRESSURE: 77300 980.072 126.928 173.032 108.18 856.494 14.401 64.7943 161.234 -321.611 PRESSAVG: 77300 593.077 -33.9465 98.7352 -33.9465 526.243 -30.8728 103.516 -31.0385 -1150.91 GPRESSAVG: 77300 584.553 -28.2381 90.8551 -26.8655 532.484 -34.9615 98.3039 -16.8624 -1162.39 ENERGY: 77300 6451.1946 12277.7364 5047.9345 245.4270 -113548.8134 1380.3803 0.2852 0.0000 35248.5571 -52897.2985 308.8259 -88145.8556 -52712.5911 309.6613 -11713.5446 504.9850 454046.2238 -10.5297 -15.1188 SMD 77400 -9.92079 -13.2878 5.97659 0 0 -95.3663 PRESSURE: 77400 -11947.4 -146.626 -281.37 -146.626 -11667.9 -48.2607 -285.412 -56.1055 -13729.9 GPRESSURE: 77400 186.755 -189.089 -98.31 -195.054 320.568 -50.732 -44.2883 10.5837 -1549.59 PRESSAVG: 77400 659.944 -70.3497 76.9742 -70.3497 405.294 -3.99186 71.8724 -9.5742 -1049 GPRESSAVG: 77400 658.355 -75.6426 78.2073 -88.0068 404.725 -5.44979 79.4273 -16.6273 -1048.94 ENERGY: 77400 6475.5773 12259.7319 5056.5095 253.3990 -113087.3696 864.5240 0.9566 0.0000 35212.0991 -52964.5721 308.5065 -88176.6712 -52779.7077 309.9764 -12448.4354 -347.4224 455154.0852 5.4127 4.7148 SMD 77500 -9.55656 -13.4868 5.65033 0 0 -72.7675 PRESSURE: 77500 -11560.6 -10.204 -457.386 -10.204 -11423.4 -352.682 -449.608 -354.163 -12606.3 GPRESSURE: 77500 828.253 -164.221 -70.8065 -219.299 847.015 -237.519 -90.4219 -238.567 -736.981 PRESSAVG: 77500 619.421 15.9838 23.8571 15.9838 448.23 15.2713 25.0588 15.5789 -1137.77 GPRESSAVG: 77500 630.737 2.73663 25.357 10.1428 456.643 18.1639 21.6871 14.8911 -1136.43 ENERGY: 77500 6345.8814 12469.2765 5090.5379 251.8209 -113732.5512 1302.5549 0.6419 0.0000 35244.6609 -53027.1769 308.7918 -88271.8378 -52834.2356 309.6465 -11863.4315 312.7625 454282.9026 -23.3724 -16.3512 SMD 77600 -9.69021 -13.0312 5.80018 0 0 -83.2485 PRESSURE: 77600 -12065.4 46.4439 153.815 46.4439 -11855.6 105.455 166.119 98.9423 -13367.4 GPRESSURE: 77600 346.253 -201.176 212.412 -207.369 477.859 -73.2558 206.514 48.9138 -1393.04 PRESSAVG: 77600 615.91 -31.0188 -61.6291 -31.0188 564.973 -20.5411 -51.5533 -29.5517 -1211.85 GPRESSAVG: 77600 612.875 -24.4314 -54.913 -25.6945 554.495 -24.3646 -45.7773 -33.5041 -1213.35 ENERGY: 77600 6378.0448 12357.6724 5058.9839 279.1395 -113608.3689 1336.9945 0.9085 0.0000 35123.6329 -53072.9923 307.7314 -88196.6252 -52884.9652 309.7701 -12429.4811 -189.6437 455274.4430 -10.3209 -15.3271 SMD 77700 -9.86656 -12.7487 5.85468 0 0 -87.1044 PRESSURE: 77700 -11457.6 287.583 243.02 287.583 -11339.4 93.6483 254.982 92.3956 -13262.5 GPRESSURE: 77700 901.108 130.427 228.361 -9.75795 786.637 -7.64589 17.3552 0.484612 -1170.52 PRESSAVG: 77700 612.917 -74.5588 38.6415 -74.5588 585.66 -16.2213 49.6791 -20.2916 -1142.99 GPRESSAVG: 77700 609.949 -66.875 41.6099 -70.1784 589.334 -27.1468 47.752 -2.34578 -1137.73 ENERGY: 77700 6461.4138 12326.0833 5056.5856 247.5955 -113558.6900 1209.3335 1.2434 0.0000 35217.4117 -53039.0232 308.5531 -88256.4349 -52849.7555 309.3591 -12019.8300 172.4069 455682.7704 18.5289 20.5171 SMD 77800 -9.6432 -12.6556 5.46187 0 0 -59.8819 PRESSURE: 77800 -11905.6 56.3958 212.109 56.3958 -11992.6 30.7177 216.482 24.0858 -13872.2 GPRESSURE: 77800 271.351 -244.381 296.68 -233.276 212.273 -47.0134 209.684 17.1346 -1926.09 PRESSAVG: 77800 594.903 -43.2194 111.611 -43.2194 554.016 -59.5848 117.655 -65.0606 -1222.85 GPRESSAVG: 77800 593.338 -44.5245 111.599 -48.534 555.814 -55.2272 109.934 -73.3538 -1213.84 ENERGY: 77800 6450.5598 12341.0796 5002.6173 251.5015 -113153.1999 890.3095 0.5586 0.0000 35177.5560 -53039.0175 308.2039 -88216.5736 -52850.4558 309.2061 -12590.1277 -480.8212 456649.1392 -24.6428 -21.5614 SMD 77900 -9.48892 -12.3845 5.65637 0 0 -73.4653 PRESSURE: 77900 -11290.9 160.394 131.973 160.394 -11504 -401.314 139.065 -385.171 -12357.4 GPRESSURE: 77900 948.667 139.031 291.875 89.9727 947.727 -249.779 129.125 -173.82 -522.05 PRESSAVG: 77900 610.587 -76.5406 82.2745 -76.5406 454.076 -133.556 88.6926 -127.661 -1109.39 GPRESSAVG: 77900 607.187 -68.0837 74.6189 -75.3753 457.989 -119.49 93.6995 -135.489 -1113.15 ENERGY: 77900 6433.7094 12130.9101 5082.0171 235.7203 -113522.5449 1272.9149 0.7648 0.0000 35323.5045 -53043.0037 309.4826 -88366.5083 -52850.1965 308.7255 -11717.4393 458.1148 455799.2750 -14.9099 -15.9910 SMD 78000 -9.66457 -12.0877 5.88693 0 0 -89.5534 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 78000 -12017.1 -52.7606 -416.459 -52.7606 -11621.5 -132.458 -408.085 -119.574 -13358.7 GPRESSURE: 78000 388.79 5.39737 -334.318 -70.939 686.194 -54.5639 -198.599 -136.081 -1080.14 PRESSAVG: 78000 599.48 -35.8542 38.6874 -35.8542 508.907 13.9734 45.7579 26.5483 -1180.24 GPRESSAVG: 78000 607.532 -36.4997 33.4397 -36.1595 499.162 -2.53742 45.9581 24.9831 -1184.73 TIMING: 78000 CPU: 1811.73, 0.0231715/step Wall: 1811.73, 0.0231715/step, 38.1171 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78000 6485.2002 12308.8006 5051.2056 251.4757 -113340.2647 1083.8680 0.9382 0.0000 35024.4347 -53134.3416 306.8623 -88158.7764 -52954.3692 309.0911 -12332.4509 -1.7197 456022.2406 -23.9518 -26.0115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES SMD 78100 -9.87171 -12.2563 6.17252 0 0 -109.466 PRESSURE: 78100 -12087.7 174.521 -262.895 174.521 -12036.4 -577.499 -259.026 -564.098 -13624.7 GPRESSURE: 78100 314.604 103.618 -193.802 215.849 335.4 -204.282 -169.306 -185.121 -1322.12 PRESSAVG: 78100 672.872 -80.6131 31.3498 -80.6131 483.288 -48.9344 36.4713 -33.8014 -1230.69 GPRESSAVG: 78100 677.197 -84.8977 38.2353 -69.6111 489.346 -41.6036 31.3662 -35.3815 -1235.48 ENERGY: 78100 6386.6174 12305.6929 5049.8408 252.6365 -113689.1858 1257.6692 0.6389 0.0000 35262.4155 -53173.6746 308.9474 -88436.0901 -52982.2893 308.6132 -12582.9314 -224.0375 455541.4001 -24.8449 -22.9780 SMD 78200 -9.92905 -12.4591 6.20323 0 0 -111.669 PRESSURE: 78200 -11600.1 121.043 -42.0411 121.043 -11564.9 -5.05278 -32.8675 8.64074 -13175.3 GPRESSURE: 78200 1069.19 176.04 -35.313 104.955 560.263 76.153 67.2161 -82.7007 -968.399 PRESSAVG: 78200 679.711 -2.58312 66.0791 -2.58312 490.934 -143.687 74.5216 -128.542 -1023.98 GPRESSAVG: 78200 669.888 -11.1022 64.276 -11.1858 487.934 -140.89 76.8328 -119.473 -1027.39 ENERGY: 78200 6415.9060 12307.5089 5062.5697 278.6254 -113605.8622 1181.9926 1.1280 0.0000 35214.7256 -53143.4059 308.5295 -88358.1315 -52954.8765 309.4759 -12113.4317 220.3511 454969.1709 48.8871 43.4765 SMD 78300 -9.65796 -13.1351 6.14334 0 0 -107.577 PRESSURE: 78300 -12164 -108.637 411.911 -108.637 -11826.1 177.528 419.041 173.887 -13490.2 GPRESSURE: 78300 397.739 -107.732 267.943 -117.485 568.993 76.9116 375.118 -19.3007 -1554.03 PRESSAVG: 78300 712.241 152.286 31.8706 152.286 498.768 15.3532 41.5381 20.5414 -1237.55 GPRESSAVG: 78300 720.217 157.127 34.583 153.071 494.628 3.0681 44.978 12.8308 -1228.45 ENERGY: 78300 6489.6737 12076.7715 5075.6494 256.6969 -113465.7618 1122.8933 0.8125 0.0000 35203.3721 -53239.8925 308.4301 -88443.2645 -53051.0547 308.8520 -12493.4252 -195.7654 455734.3265 -8.8455 -4.5345 SMD 78400 -9.50825 -13.6699 5.74822 0 0 -80.1941 PRESSURE: 78400 -11306.7 229.529 -90.8671 229.529 -11079.3 42.09 -87.506 35.6486 -13056.1 GPRESSURE: 78400 688.726 291.882 -150.697 270.96 957.688 -174.333 10.6536 -91.1148 -1046.65 PRESSAVG: 78400 639.619 112.045 130.896 112.045 644.518 79.5405 136.317 75.5271 -1163.47 GPRESSAVG: 78400 630.324 103.278 126.595 124.685 647.368 84.1086 134.805 68.8285 -1161.55 ENERGY: 78400 6374.2478 12246.7188 4989.4037 255.5533 -113748.1116 1286.1034 0.6317 0.0000 35245.4617 -53349.9912 308.7988 -88595.4529 -53159.1389 308.4053 -11814.0434 199.9197 455754.9543 40.2236 38.7148 SMD 78500 -9.69335 -14.2983 5.3013 0 0 -49.2117 PRESSURE: 78500 -11764.7 182.118 -73.2373 182.118 -11651.2 -186.136 -65.7088 -184.942 -13557.2 GPRESSURE: 78500 567.659 51.7765 62.9351 175.791 552.442 -26.2455 216.956 -111.354 -1464.94 PRESSAVG: 78500 588.141 99.854 1.89129 99.854 688.379 9.08469 6.43063 8.94226 -1257.1 GPRESSAVG: 78500 592.143 119.652 -2.85201 85.2309 680.628 -0.790369 17.2612 20.6925 -1250.82 ENERGY: 78500 6358.7454 12198.1469 5006.2470 238.8619 -113488.7486 1093.2406 0.4821 0.0000 35136.0022 -53457.0225 307.8398 -88593.0247 -53267.2621 307.7788 -12324.3669 -114.9469 457153.4109 6.4748 7.3164 SMD 78600 -10.3631 -13.7979 5.26939 0 0 -47.0644 PRESSURE: 78600 -11787.9 243.608 166.636 243.608 -11826.1 -217.934 170.733 -216.211 -13665.2 GPRESSURE: 78600 428.913 206.951 -34.092 88.2349 416.82 107.455 194.195 -162.44 -1374.06 PRESSAVG: 78600 612.42 142.011 32.4722 142.011 584.514 -8.32524 38.6918 -5.48661 -1115.48 GPRESSAVG: 78600 618.827 138.47 41.4183 143.291 590.279 4.17877 33.9197 5.30111 -1125.3 ENERGY: 78600 6388.1596 12158.0797 5001.8703 246.8539 -113748.3072 1224.7256 0.1892 0.0000 35291.8235 -53436.6053 309.2050 -88728.4288 -53249.1787 307.7629 -12426.3850 -176.1085 455794.0899 27.1499 27.9358 SMD 78700 -10.7351 -13.697 5.83629 0 0 -86.5218 PRESSURE: 78700 -11214.9 97.2796 378.071 97.2796 -10984.6 -214.356 382.3 -213.669 -12892.8 GPRESSURE: 78700 913.235 -30.2621 194.068 156.632 1056.82 -245.976 222.458 -181.827 -856.835 PRESSAVG: 78700 524.728 104.014 115.398 104.014 506.545 -2.59187 120.189 0.230875 -1063.76 GPRESSAVG: 78700 517.401 90.4522 115.143 113.858 505.392 -2.1455 106.007 -7.31192 -1063.08 ENERGY: 78700 6354.2382 12094.9380 5034.6050 244.8252 -113500.8078 1242.5458 0.1005 0.0000 35119.7179 -53409.8372 307.6971 -88529.5551 -53226.2718 308.0415 -11697.4097 371.0741 454717.2460 -10.8300 -13.4293 SMD 78800 -10.1764 -13.4375 5.85872 0 0 -88.1493 PRESSURE: 78800 -12218.2 -148.839 66.5486 -148.839 -11612.3 -178.562 67.053 -177.282 -13472.5 GPRESSURE: 78800 153.839 -120.102 41.7378 -121.247 396.112 -214.719 222.294 -136.267 -1289.44 PRESSAVG: 78800 465.781 4.21154 107.38 4.21154 670.48 -11.9142 110.659 -8.97978 -1122.24 GPRESSAVG: 78800 465.703 7.57199 105.097 3.28624 676.017 -8.40315 121.144 -14.1974 -1123.57 ENERGY: 78800 6424.7776 12228.8298 4998.8953 245.0424 -113378.5577 1114.3760 0.2287 0.0000 34971.3293 -53395.0786 306.3970 -88366.4079 -53212.2945 307.4680 -12434.3585 -246.4970 456168.9816 4.6729 6.0497 SMD 78900 -9.67544 -13.427 5.71476 0 0 -78.2164 PRESSURE: 78900 -11466 181.079 262.672 181.079 -11762.2 -228.956 267.736 -239.774 -13971 GPRESSURE: 78900 828.88 2.34525 278.672 -1.89966 354.713 -202.101 151.337 -359.197 -1582.89 PRESSAVG: 78900 572.942 -19.2472 106.484 -19.2472 596.57 28.4632 107.219 21.2927 -1231.89 GPRESSAVG: 78900 571.276 -20.6262 96.4072 -22.2275 596.2 24.348 98.8078 23.3422 -1223.73 ENERGY: 78900 6431.6587 12258.5653 5033.9968 227.3928 -113453.7304 1068.0479 0.6182 0.0000 35072.1431 -53361.3076 307.2803 -88433.4507 -53174.0480 308.3531 -12399.7390 -133.1007 455692.3089 -20.7913 -18.7503 SMD 79000 -9.70298 -13.0649 5.46718 0 0 -61.0848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 79000 -11527.4 123.116 -15.2369 123.116 -10917.8 3.89459 -5.76153 -11.3605 -13072.7 GPRESSURE: 79000 652.548 -28.2411 -108.621 -43.394 1066.04 245.875 54.4513 13.6053 -891.739 PRESSAVG: 79000 575.946 34.5849 142.933 34.5849 754.469 -19.0066 148.387 -28.8972 -1270.96 GPRESSAVG: 79000 580.421 37.9068 145.015 45.2175 749.775 -10.4468 166.487 -24.0073 -1278.91 TIMING: 79000 CPU: 1834.9, 0.0231614/step Wall: 1834.9, 0.0231614/step, 38.094 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79000 6285.5566 12260.7533 5007.7315 242.3785 -113459.1214 1165.2519 1.0586 0.0000 35173.5970 -53322.7940 308.1692 -88496.3910 -53132.1500 308.8143 -11839.3087 275.6169 455201.4825 19.8194 17.0958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES SMD 79100 -9.83771 -12.9464 5.55634 0 0 -67.3485 PRESSURE: 79100 -12103 388.643 88.9315 388.643 -12295.1 -102.856 103.757 -111.667 -14230.4 GPRESSURE: 79100 216.454 288.833 141.532 246.064 -108.338 77.8689 62.0204 -3.63617 -2037.73 PRESSAVG: 79100 477.467 40.0121 52.8514 40.0121 723.467 -12.038 65.2468 -25.9634 -1256.89 GPRESSAVG: 79100 478.101 36.4995 57.3307 33.7406 724.621 -10.0914 54.6909 -30.2518 -1261.01 ENERGY: 79100 6369.7491 12205.7231 5046.7273 249.1570 -113443.9655 1085.3975 1.4552 0.0000 35109.2298 -53376.5264 307.6052 -88485.7561 -53193.0997 307.8171 -12876.1604 -643.2034 457298.8567 -18.6514 -19.4302 SMD 79200 -9.68318 -13.1127 5.22206 0 0 -44.1931 PRESSURE: 79200 -11425.8 -72.7135 -244.675 -72.7135 -11218 173.149 -227.974 174.255 -12973.6 GPRESSURE: 79200 806.765 89.4984 -76.8458 108.373 1021.12 247.404 -167.955 191.731 -803.983 PRESSAVG: 79200 473.787 24.223 -20.5293 24.223 775.646 -6.84684 -5.53243 -11.6015 -1245.44 GPRESSAVG: 79200 472.087 23.6445 -9.05886 24.6925 779.203 -15.1873 5.53251 -11.9566 -1239.08 ENERGY: 79200 6283.2455 12215.2466 5049.7900 239.1328 -113626.9485 1274.5104 1.6232 0.0000 35195.7672 -53367.6328 308.3634 -88563.4001 -53180.8273 308.5580 -11872.4655 341.3013 456288.1829 1.3323 4.0688 SMD 79300 -9.99095 -13.3979 5.18395 0 0 -41.6145 PRESSURE: 79300 -11789.4 214.53 -455.288 214.53 -12068.9 -210.25 -446.386 -203.01 -12562.2 GPRESSURE: 79300 276.805 256.849 -71.5353 280.956 104.474 26.1527 -232.098 120.382 -811.988 PRESSAVG: 79300 598.963 -54.3269 -3.0983 -54.3269 717.986 36.0218 10.5307 39.528 -1285.94 GPRESSAVG: 79300 598.3 -49.7542 -7.87302 -51.0351 706.523 27.8736 7.62577 40.8586 -1286.52 ENERGY: 79300 6261.0234 12212.1250 4999.0705 247.6806 -113590.0323 1312.5753 0.9818 0.0000 35162.9176 -53393.6582 308.0756 -88556.5758 -53204.4992 308.2883 -12140.1663 -143.5695 455756.2392 10.3352 6.1017 SMD 79400 -9.98802 -13.1093 5.94987 0 0 -94.8992 PRESSURE: 79400 -11151.9 338.883 -127.802 338.883 -11456 -103.106 -122.659 -87.5445 -13035.6 GPRESSURE: 79400 744.703 14.592 112.937 197.087 582.487 -24.6833 142.834 3.3844 -1114.2 PRESSAVG: 79400 528.632 61.6358 53.8417 61.6358 639.361 -27.1612 62.0153 -15.3612 -1180.91 GPRESSAVG: 79400 534.578 66.8071 45.8897 54.9752 644.015 -14.9677 61.0978 -13.2968 -1184.75 ENERGY: 79400 6317.4245 12247.8403 5024.2551 252.2858 -113592.7250 1204.0484 0.9488 0.0000 35176.7069 -53369.2152 308.1964 -88545.9221 -53184.4808 308.4609 -11881.1870 70.9982 455850.6208 -4.3056 -2.0507 SMD 79500 -9.58715 -12.63 5.84273 0 0 -87.5247 PRESSURE: 79500 -11624.4 -189.173 -413.8 -189.173 -11146.8 68.7694 -413.656 76.8457 -13198.9 GPRESSURE: 79500 490.527 -196.014 39.0204 -14.0043 954.571 158.557 110.42 283.277 -1223.34 PRESSAVG: 79500 515.082 2.60504 -13.1303 2.60504 702.925 93.2731 -11.9536 108.686 -1230.76 GPRESSAVG: 79500 520.01 5.91403 -10.6714 -1.31927 702.944 93.8504 -16.5091 104.696 -1218.42 ENERGY: 79500 6355.7532 12275.0946 4991.0648 250.1033 -113567.0725 1288.1488 0.3036 0.0000 35038.7541 -53367.8501 306.9878 -88406.6042 -53183.0717 308.8313 -11990.0468 73.9197 455817.1825 -4.2499 1.5111 SMD 79600 -9.32622 -12.6913 5.11848 0 0 -37.2738 PRESSURE: 79600 -12190.1 -356.386 -73.3071 -356.386 -11416.7 -126.474 -70.5324 -121.583 -12950.3 GPRESSURE: 79600 97.7749 -195.481 18.5201 -93.168 790.967 -84.6074 20.4126 24.7683 -1035.88 PRESSAVG: 79600 517.816 10.3957 30.1482 10.3957 659.947 -33.7481 33.2514 -31.0006 -1188.64 GPRESSAVG: 79600 509.214 -3.57783 35.8588 14.7547 668.297 -31.7887 23.3541 -27.0064 -1197.87 ENERGY: 79600 6313.1980 12300.1193 5018.6240 261.3023 -113658.3462 1167.3122 0.9117 0.0000 35163.1659 -53433.7129 308.0778 -88596.8788 -53255.6408 308.3727 -12185.6624 -49.0477 455963.7685 -3.6262 -6.7860 SMD 79700 -9.34106 -13.1269 5.1718 0 0 -41.048 PRESSURE: 79700 -11580.4 -178.531 38.9179 -178.531 -11826.7 192.628 44.9531 208.155 -13515.5 GPRESSURE: 79700 648.466 -134.022 -122.692 -23.7501 654.655 84.0811 -134.122 182.604 -1086.93 PRESSAVG: 79700 522.902 -61.2276 -1.37444 -61.2276 686.476 -31.3637 4.94483 -17.1358 -1226.71 GPRESSAVG: 79700 527.224 -48.9124 -10.8053 -61.9652 676.976 -32.7356 7.40357 -24.984 -1218.23 ENERGY: 79700 6359.3301 12277.5693 5020.4547 253.6015 -113522.4510 1291.6565 1.8293 0.0000 34946.3037 -53371.7058 306.1778 -88318.0096 -53187.1656 308.1151 -12307.5159 72.0636 457170.1609 -5.7756 -4.6774 SMD 79800 -9.60019 -13.531 5.75844 0 0 -81.8765 PRESSURE: 79800 -12056.8 -406.923 77.0806 -406.923 -11847.8 81.0695 77.6182 95.0044 -13132.8 GPRESSURE: 79800 242.831 -194.828 22.4131 -124.108 484.853 -51.3327 118.101 275.058 -1154.25 PRESSAVG: 79800 541.314 -85.1788 -21.8655 -85.1788 689.322 -42.0742 -16.7103 -27.5157 -1174.57 GPRESSAVG: 79800 532.956 -100.349 -19.1541 -77.2476 691.389 -46.9771 -7.46345 -25.6845 -1176.17 ENERGY: 79800 6437.4801 12132.0079 5033.4492 264.1140 -113492.0152 1207.4205 1.2442 0.0000 34962.6530 -53453.6462 306.3210 -88416.2992 -53264.9380 307.3210 -12345.8094 -142.1884 456630.2659 18.6891 16.0571 SMD 79900 -9.79594 -13.3922 5.85528 0 0 -88.6749 PRESSURE: 79900 -12021.2 1.61681 85.2993 1.61681 -11478.6 61.6794 88.1118 76.8258 -13318.6 GPRESSURE: 79900 481.545 125.82 86.549 71.5759 684.751 -39.5807 137 73.2015 -1244.85 PRESSAVG: 79900 430.859 -144.786 -81.9804 -144.786 605.837 57.9918 -82.4103 72.0435 -1018.54 GPRESSAVG: 79900 433.912 -136.684 -73.9535 -144.047 606.703 58.7849 -93.0194 72.206 -1028.25 ENERGY: 79900 6378.7607 12326.9458 5062.2283 252.4035 -113389.5885 1044.6101 1.7647 0.0000 34790.8692 -53532.0062 304.8160 -88322.8754 -53354.0061 306.4154 -12272.7911 -26.1834 456734.3324 6.0532 4.1227 SMDTITLE: TS CURRENT_POSITION FORCE SMD 80000 -9.76402 -13.1341 5.35849 0 0 -54.2276 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 80000 -11603.8 -236.366 -368.498 -236.366 -11315.8 284.619 -365.596 300.996 -13710.7 GPRESSURE: 80000 446.509 46.6886 -243.738 -67.0246 491.198 190.47 -275.819 189.761 -1422.38 PRESSAVG: 80000 569.033 -120.663 -40.8244 -120.663 654.926 73.2885 -38.3195 92.0753 -1181.76 GPRESSAVG: 80000 565.173 -117.99 -57.291 -130.345 654.538 75.3736 -28.2309 93.1672 -1175.41 TIMING: 80000 CPU: 1858.08, 0.0231864/step Wall: 1858.08, 0.0231864/step, 38.1288 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 6334.3168 12197.1797 5031.8643 249.2275 -113760.3106 1289.8481 0.9387 0.0000 35025.1004 -53631.8350 306.8681 -88656.9354 -53442.9983 306.5962 -12210.1125 -161.5591 456429.1143 14.0662 14.7671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES SMD 80100 -9.76952 -13.4471 5.40221 0 0 -57.3345 PRESSURE: 80100 -11377.9 -485.634 -85.0049 -485.634 -11140.6 -128.059 -84.666 -105.085 -13513.3 GPRESSURE: 80100 796.802 -166.235 14.1675 -117.442 657.639 -153.451 -10.8818 -114.596 -1255.02 PRESSAVG: 80100 567.005 -173.579 -120.942 -173.579 690.413 82.0099 -123.008 101.721 -1285.08 GPRESSAVG: 80100 572.805 -175.057 -118.162 -168.759 691.245 85.1492 -133.661 94.19 -1286.29 ENERGY: 80100 6338.2267 12149.0888 5089.2620 249.6182 -113452.0978 1153.6908 1.1796 0.0000 34948.2361 -53522.7954 306.1947 -88471.0316 -53339.6306 306.7733 -12010.5829 66.4738 456393.7148 -9.2201 -7.4119 SMD 80200 -9.70842 -13.724 5.37099 0 0 -55.2352 PRESSURE: 80200 -11480.4 -341.112 -341.536 -341.112 -11362.4 120.135 -340.931 129.888 -13410.7 GPRESSURE: 80200 640.637 -192.509 -319.308 -122.658 572.202 -6.37986 -266.622 -5.86799 -1166.16 PRESSAVG: 80200 534.673 -111.884 -123.611 -111.884 698.277 107.036 -122.311 122.856 -1240.87 GPRESSAVG: 80200 533.774 -105.67 -114.176 -119.671 700.361 107.377 -127.861 133.599 -1241.3 ENERGY: 80200 6297.8127 12296.6137 5003.1670 252.6094 -113712.6951 1322.8051 0.3190 0.0000 34951.2663 -53588.1019 306.2213 -88539.3682 -53401.7195 307.2768 -12084.5222 15.5614 455874.7446 -2.6393 -2.3882 LDB: ============= START OF LOAD BALANCING ============== 1907.1 LDB: ============== END OF LOAD BALANCING =============== 1907.1 SMD 80300 -9.49271 -13.1016 5.69166 0 0 -77.5844 PRESSURE: 80300 -11550.3 -295.669 -447.29 -295.669 -11429.1 11.2392 -451.409 10.6882 -13031.8 GPRESSURE: 80300 766.299 -59.2017 -514.674 -163.125 834.852 -104.035 -388.514 -233.575 -864.207 PRESSAVG: 80300 669.835 -48.2702 -150.563 -48.2702 613.05 71.4426 -153.429 77.0592 -1221.2 GPRESSAVG: 80300 664.653 -54.6026 -156.449 -46.4638 616.058 71.8939 -136.27 73.3735 -1218.39 ENERGY: 80300 6290.9150 12134.8261 5088.7700 248.4991 -113816.4540 1486.0258 0.2571 0.0000 34929.5438 -53637.6169 306.0309 -88567.1608 -53455.8718 307.2477 -12003.7306 245.6478 455155.0625 20.5625 20.7725 LDB: ============= START OF LOAD BALANCING ============== 1909.41 LDB: TIME 1909.41 LOAD: AVG 1.53489 MAX 1.5922 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25439 LDB: TIME 1909.41 LOAD: AVG 1.53489 MAX 1.5922 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25439 LDB: ============== END OF LOAD BALANCING =============== 1909.42 SMD 80400 -9.34304 -12.3213 5.73262 0 0 -80.4995 PRESSURE: 80400 -12050.1 -168.34 -235.6 -168.34 -12178.2 -184.503 -231.336 -195.167 -13342 GPRESSURE: 80400 267.779 -194.516 7.05452 -252.996 349.906 12.0241 -157.816 -307.932 -1200.71 PRESSAVG: 80400 583.783 -77.3597 -186.213 -77.3597 613.406 49.6872 -186.329 43.4167 -1210.22 GPRESSAVG: 80400 590.108 -79.8069 -187.4 -75.6689 611.083 44.5832 -193.1 48.4293 -1212.09 ENERGY: 80400 6383.7975 12157.1273 5057.2647 258.0146 -113686.1714 1168.3499 0.8915 0.0000 35055.0644 -53605.6615 307.1307 -88660.7259 -53412.0399 307.5653 -12523.4178 -194.3408 455861.4850 -4.3455 -3.6317 SMD 80500 -9.66024 -12.3644 5.6714 0 0 -76.3156 PRESSURE: 80500 -11602.8 -143.281 -291.23 -143.281 -11734.9 -312.43 -276.694 -314.464 -12821.1 GPRESSURE: 80500 761.295 -200.139 -72.5826 -18.0883 639.105 -52.9128 -62.887 -133.572 -690.675 PRESSAVG: 80500 750.349 -44.5334 -170.606 -44.5334 553.326 -0.895621 -158.845 -7.6069 -1304.95 GPRESSAVG: 80500 748.367 -38.6612 -161.815 -46.249 552.797 7.57441 -157.108 -6.63465 -1308.58 ENERGY: 80500 6292.6869 12117.6069 5051.0269 269.8755 -113782.2787 1395.9718 1.4948 0.0000 35142.8399 -53510.7760 307.8997 -88653.6158 -53328.5324 307.8248 -12052.9336 236.5748 455475.6395 -0.4262 -2.4734 SMD 80600 -9.60747 -13.3342 6.20031 0 0 -113.134 PRESSURE: 80600 -11124.1 -258.99 -382.119 -258.99 -12038.2 -31.8632 -370.454 -31.6555 -13303.5 GPRESSURE: 80600 901.882 -211.044 -111.843 -199.009 344.08 -10.3425 -27.6206 127.665 -1131.08 PRESSAVG: 80600 610.917 -128.945 -125.869 -128.945 510.389 -0.115494 -113.262 1.03343 -1094.39 GPRESSAVG: 80600 613.064 -135.326 -117.249 -123.131 510.555 -11.929 -110.898 -9.53742 -1090.22 ENERGY: 80600 6381.1954 12187.7273 4988.6719 226.3668 -113558.7769 1249.4365 2.3049 0.0000 35103.7681 -53419.3060 307.5574 -88523.0741 -53238.3146 308.3921 -12155.2618 38.2946 455287.5748 8.9736 11.1313 SMD 80700 -9.09842 -12.9181 5.80653 0 0 -85.8435 PRESSURE: 80700 -11304.7 -158.8 -85.8934 -158.8 -11637.6 -311.388 -73.617 -308.84 -13733.4 GPRESSURE: 80700 696.566 -107.282 30.3695 -80.2776 642.221 -63.8035 7.35237 -138.347 -1361.54 PRESSAVG: 80700 688.859 -74.0127 -83.5329 -74.0127 481.776 -13.2287 -71.2113 -13.7749 -1174.43 GPRESSAVG: 80700 686.351 -76.6621 -90.8828 -79.5568 480.086 -7.81579 -77.6185 4.59492 -1176.02 ENERGY: 80700 6299.7781 12195.7143 5043.4427 271.1095 -113527.5408 1249.8477 1.9987 0.0000 35191.9433 -53273.7064 308.3299 -88465.6497 -53080.1512 308.9009 -12225.2219 -7.5830 455615.2630 -1.2639 -3.1952 SMD 80800 -9.47572 -12.1906 5.52626 0 0 -66.4399 PRESSURE: 80800 -11155.7 -141.646 -21.6412 -141.646 -11578.7 -228.593 -6.20365 -221.469 -13495.5 GPRESSURE: 80800 909.881 -178.901 54.3838 -110.213 656.24 -1.0253 168.136 -57.5907 -1189.28 PRESSAVG: 80800 672.326 -25.6802 -46.0098 -25.6802 505.823 -81.4315 -33.2262 -77.0248 -1274.6 GPRESSAVG: 80800 672.765 -17.1504 -52.6091 -20.8394 503.643 -76.6546 -33.3956 -99.1551 -1271.4 ENERGY: 80800 6420.6925 12216.5838 5045.0143 268.0584 -113671.1028 1270.1589 1.6295 0.0000 35049.3820 -53399.5834 307.0809 -88448.9654 -53217.4192 308.9716 -12076.6106 125.6138 455115.9021 -32.1521 -31.6642 SMD 80900 -9.94994 -12.3794 5.78541 0 0 -84.5151 PRESSURE: 80900 -11453.2 488.01 129.755 488.01 -11505.1 -140.423 142.431 -135.436 -13695.8 GPRESSURE: 80900 487.416 179.694 -31.895 354.741 344.892 -146.42 -157.389 60.9113 -1461.59 PRESSAVG: 80900 744.94 -63.3297 -61.7965 -63.3297 587.68 18.4843 -48.2786 22.3612 -1288.58 GPRESSAVG: 80900 747.626 -60.7998 -61.6054 -68.3191 587.96 14.1728 -39.8034 33.531 -1300 ENERGY: 80900 6386.7408 12213.0659 5061.2950 255.7255 -113603.0071 1142.5513 1.6767 0.0000 35190.3551 -53351.5967 308.3160 -88541.9517 -53157.5010 308.1495 -12218.0427 -209.7592 455281.2663 14.6796 11.8626 SMD 81000 -9.52129 -13.0653 5.80827 0 0 -86.1727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 81000 -11953.1 -107.414 94.3803 -107.414 -11907.3 348.862 100.841 352.965 -13630.5 GPRESSURE: 81000 374.078 2.46571 139.129 -39.0782 448.188 196.043 81.8071 365.356 -1530.7 PRESSAVG: 81000 801.537 -68.9994 61.9017 -68.9994 509.038 -50.6428 70.6016 -45.6323 -1286.17 GPRESSAVG: 81000 798.659 -66.5309 55.7938 -77.2767 516.245 -64.015 69.1976 -50.7452 -1285.36 TIMING: 81000 CPU: 1881.37, 0.0232869/step Wall: 1881.37, 0.0232869/step, 38.2876 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 81000 6391.5522 12340.5225 5064.9315 270.2537 -113466.6075 1050.0328 1.0009 0.0000 35070.7551 -53277.5587 307.2681 -88348.3139 -53091.3049 308.5821 -12496.9748 -236.1448 455447.1140 8.1358 9.8461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES SMD 81100 -9.10601 -12.8265 5.33595 0 0 -53.4258 PRESSURE: 81100 -12012.9 -388.515 -87.0522 -388.515 -11759 31.1287 -74.6795 27.9941 -13540.2 GPRESSURE: 81100 330.121 -93.0421 -21.8462 -74.2894 517.423 89.846 -64.0933 -15.9065 -1556.55 PRESSAVG: 81100 613.704 -115.828 67.4342 -115.828 626.032 80.1446 76.2096 81.301 -1248.86 GPRESSAVG: 81100 611.559 -128.321 78.0184 -104.754 625.487 89.1233 67.7653 83.7673 -1242.74 ENERGY: 81100 6396.7629 12262.2212 5031.4351 251.3131 -113188.8132 909.9245 0.7812 0.0000 35083.9638 -53252.4114 307.3839 -88336.3752 -53067.4315 308.6162 -12437.3734 -236.3349 455832.2939 -3.0420 -1.8976 SMD 81200 -8.57452 -12.3061 5.76944 0 0 -83.6138 PRESSURE: 81200 -11151.1 -340.071 -14.885 -340.071 -11490.7 443.992 5.94217 446.71 -13826.5 GPRESSURE: 81200 794.953 -135.495 24.2869 -118.356 587.176 345.593 53.2353 379.57 -1546.83 PRESSAVG: 81200 671.848 -71.8898 149.273 -71.8898 465.631 189.214 165.312 189.472 -1295.08 GPRESSAVG: 81200 674.668 -75.2375 142.155 -64.4792 458.288 187.481 171.029 180.075 -1301.14 ENERGY: 81200 6394.0689 12281.8016 5017.6326 268.3683 -113677.0024 1185.7161 1.7674 0.0000 35276.0150 -53251.6326 309.0665 -88527.6476 -53068.2156 308.7898 -12156.0836 -54.8987 454467.2245 -52.5324 -56.0613 SMD 81300 -8.68872 -12.2168 5.93461 0 0 -95.1592 PRESSURE: 81300 -11934.4 -321.059 -62.6994 -321.059 -12146.2 140.829 -46.4941 135.961 -13843.7 GPRESSURE: 81300 597.408 20.018 -3.44453 -196.62 233.691 125.808 -65.9009 15.2238 -1461.17 PRESSAVG: 81300 799.86 -65.1909 52.3781 -65.1909 600.769 62.7175 70.4538 62.9609 -1336.66 GPRESSAVG: 81300 794.079 -51.1816 61.3387 -69.4773 599.715 64.1736 68.307 70.5738 -1324.72 ENERGY: 81300 6329.3476 12232.3717 5015.6141 239.6566 -113458.3676 1079.4214 1.5872 0.0000 35226.0092 -53334.3597 308.6284 -88560.3689 -53139.9298 308.6936 -12641.4215 -210.0231 455502.7965 21.3244 23.0239 SMD 81400 -9.47988 -12.3815 5.61951 0 0 -73.3355 PRESSURE: 81400 -12138.8 -234.857 288.844 -234.857 -11764.3 286.782 311.219 282.487 -13718.4 GPRESSURE: 81400 256.156 -11.8247 274.088 -95.2325 374.644 120.76 292.53 88.5743 -1595.07 PRESSAVG: 81400 578.897 -76.534 36.8912 -76.534 610.483 36.5809 57.3106 32.3674 -1265.07 GPRESSAVG: 81400 589.245 -86.4925 33.334 -74.3991 615.956 41.2517 62.7124 30.6289 -1272.65 ENERGY: 81400 6428.8155 12367.0973 5033.8051 261.4082 -113527.1951 1092.2920 2.5717 0.0000 34977.3408 -53363.8646 306.4497 -88341.2054 -53180.5994 308.3331 -12540.5372 -321.4248 455198.0647 -25.2295 -22.4840 SMD 81500 -10.0593 -13.2827 5.49253 0 0 -64.5827 PRESSURE: 81500 -11791.9 -79.4898 110.66 -79.4898 -11001.4 -358.143 130.104 -362.057 -13284.3 GPRESSURE: 81500 719.038 47.7523 182.128 15.5278 932.108 -472.335 34.0487 -360.546 -1173.99 PRESSAVG: 81500 608.926 -66.6657 9.2599 -66.6657 615.019 -19.0659 29.9777 -25.0713 -1194.93 GPRESSAVG: 81500 608.093 -50.8564 8.49005 -77.7029 614.892 -23.6851 20.9607 -19.9744 -1193.29 ENERGY: 81500 6410.5359 12296.0608 5015.3586 259.3158 -113497.0003 1171.4789 2.0086 0.0000 35007.8490 -53334.3928 306.7170 -88342.2418 -53153.1044 309.0203 -12025.8736 159.0505 454656.3751 9.6701 9.8973 SMD 81600 -10.5384 -13.9593 5.74049 0 0 -81.8802 PRESSURE: 81600 -12507.6 59.4804 -146.667 59.4804 -11757.4 -202.502 -131.225 -203.036 -13412.3 GPRESSURE: 81600 408.559 14.0593 -113.399 -48.4393 687.513 -281.511 -258.727 96.7808 -1266.22 PRESSAVG: 81600 504.824 -28.5742 70.2688 -28.5742 593.602 -40.5021 87.1843 -44.4837 -1147.66 GPRESSAVG: 81600 494.162 -39.5112 69.613 -29.7547 605.421 -32.7151 77.7079 -39.5873 -1148.6 ENERGY: 81600 6493.6603 12303.8745 5007.5790 252.9910 -113506.1987 1053.7044 1.8386 0.0000 34998.9616 -53393.5893 306.6391 -88392.5509 -53216.0073 308.4308 -12559.0863 -56.7167 455244.7409 -16.4117 -16.3405 SMD 81700 -10.1847 -13.0253 5.46854 0 0 -63.055 PRESSURE: 81700 -12344.2 6.80476 406.753 6.80476 -11819.3 -173.042 424.397 -164.944 -13345.9 GPRESSURE: 81700 456.008 66.9496 338.775 -117.265 417.147 -97.9706 224.673 -332.725 -1413.29 PRESSAVG: 81700 515.612 -30.3663 82.4737 -30.3663 562.83 24.3434 99.0982 28.0346 -1034.14 GPRESSAVG: 81700 529.932 -24.1331 86.0275 -30.6171 550.264 7.51761 105.4 33.2982 -1042.63 ENERGY: 81700 6362.5974 12221.5359 5031.7521 246.8400 -113671.2012 1237.6937 1.9374 0.0000 35186.7163 -53382.1286 308.2841 -88568.8449 -53197.1942 307.9227 -12503.1249 -180.0437 456150.4896 14.7669 12.5216 SMD 81800 -9.77011 -12.3265 5.48159 0 0 -64.0314 PRESSURE: 81800 -11841.6 45.8795 -84.2662 45.8795 -12122.2 -121.717 -65.1679 -113.815 -13436.9 GPRESSURE: 81800 509.609 9.26433 -73.6906 189.553 304.113 -80.1919 36.9173 -159.673 -968.048 PRESSAVG: 81800 643.034 47.2091 58.1921 47.2091 641.273 39.5051 74.3689 46.8492 -1193.29 GPRESSAVG: 81800 631.963 40.8655 52.0524 57.8946 644.87 48.9351 77.9085 31.9035 -1187.3 ENERGY: 81800 6394.6335 12246.4192 5119.0938 246.9921 -113807.9794 1268.7714 1.9730 0.0000 35093.0947 -53437.0018 307.4639 -88530.0964 -53255.7022 308.2575 -12466.8984 -51.4417 456524.1308 30.3394 29.8426 SMD 81900 -9.30925 -12.0337 6.06473 0 0 -104.617 PRESSURE: 81900 -11820.4 -73.7334 -113.583 -73.7334 -12142.2 80.1182 -102.601 76.1505 -13823.9 GPRESSURE: 81900 507.713 -196.665 -153.757 -8.69875 359.911 -69.1099 -34.2157 53.2842 -1448.33 PRESSAVG: 81900 635.251 -66.892 -36.3952 -66.892 486.805 41.1406 -19.7731 41.1588 -1106.04 GPRESSAVG: 81900 628.648 -71.952 -32.1782 -70.0847 481.009 39.6582 -15.7377 49.0026 -1098.57 ENERGY: 81900 6283.6278 12258.0101 5023.5867 253.1586 -113813.4713 1283.5476 1.2432 0.0000 35227.7461 -53482.5512 308.6436 -88710.2972 -53294.0056 308.3288 -12595.4876 -193.5676 456737.8851 5.3401 3.6958 SMD 82000 -9.35875 -11.9569 6.24014 0 0 -116.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 82000 -11632.5 -22.4324 282.335 -22.4324 -12098.4 48.699 292.911 42.6865 -12956.1 GPRESSURE: 82000 484.541 -255.344 139.694 -191.335 267.287 37.3686 114.934 -65.1089 -916.73 PRESSAVG: 82000 637.634 -50.0642 136.949 -50.0642 389.689 69.2778 144.067 65.0897 -1067.16 GPRESSAVG: 82000 641.34 -47.9702 133.42 -61.2358 389.526 58.7512 152.433 70.4992 -1066.53 TIMING: 82000 CPU: 1904.61, 0.0232387/step Wall: 1904.61, 0.0232387/step, 38.2019 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82000 6378.2085 12220.3296 5033.8871 271.7211 -113945.0622 1438.2397 1.1993 0.0000 35249.8102 -53351.6666 308.8369 -88601.4767 -53169.8206 308.2366 -12229.0081 -54.9678 457118.9560 -13.2772 -11.8867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES SMD 82100 -9.22928 -12.3423 6.07575 0 0 -105.522 PRESSURE: 82100 -11725 146.188 0.834924 146.188 -11676.4 -236.457 2.54886 -242.402 -13196.8 GPRESSURE: 82100 528.125 -141.392 -100.378 -109.919 393.839 -42.146 -36.6115 -201.357 -1121.44 PRESSAVG: 82100 530.018 17.3994 11.5819 17.3994 539.109 71.4204 15.5378 64.5565 -1048.24 GPRESSAVG: 82100 540.073 17.0259 10.145 26.9566 543.76 79.8146 4.82164 59.0383 -1061.86 ENERGY: 82100 6343.9763 12214.5801 5045.9625 239.1911 -113622.1311 1231.9951 1.2079 0.0000 35136.2968 -53408.9213 307.8424 -88545.2182 -53227.2787 308.4944 -12199.4328 -66.4915 456925.8589 6.9617 7.3243 SMD 82200 -9.32962 -12.5076 5.73466 0 0 -81.8922 PRESSURE: 82200 -11683.7 -236.746 222.285 -236.746 -11830.2 -148.157 231.802 -150.793 -12846.1 GPRESSURE: 82200 582.908 -215.311 265.745 -245.47 389.594 -21.8355 47.0944 -21.0185 -787.517 PRESSAVG: 82200 573.234 -12.8607 130.556 -12.8607 577.05 -46.0382 137.03 -49.9507 -1141.74 GPRESSAVG: 82200 564.322 -2.03243 141.304 -17.5948 574.396 -46.1288 131.323 -60.039 -1136.47 ENERGY: 82200 6337.1392 12292.1151 4993.8282 255.6088 -113635.1486 1287.5432 1.4231 0.0000 35010.7652 -53456.7259 306.7425 -88467.4911 -53270.9577 307.4954 -12119.9816 61.6619 457117.3778 2.8477 0.7480 SMD 82300 -9.35771 -12.8559 5.75621 0 0 -83.4591 PRESSURE: 82300 -11313 -135.398 19.776 -135.398 -11181.4 -187.61 30.7029 -187.131 -12903.6 GPRESSURE: 82300 1054.81 -276.04 115.127 -88.6914 669.124 -85.2904 40.8398 -76.5893 -974.381 PRESSAVG: 82300 634.763 -17.7042 -8.52023 -17.7042 324.031 32.0167 0.112566 30.3918 -943.797 GPRESSAVG: 82300 637.349 -24.4908 -13.3331 0.611866 321.094 29.3855 1.10768 37.0263 -939.681 ENERGY: 82300 6387.2175 12193.5957 4977.3076 278.5763 -113604.0093 1328.8037 0.5816 0.0000 34963.9059 -53474.0210 306.3320 -88437.9269 -53291.8729 307.1182 -11799.3045 249.8510 457289.1898 4.9988 6.2540 SMD 82400 -10.0133 -12.6623 5.67124 0 0 -77.6247 PRESSURE: 82400 -11983.4 -181.25 75.6016 -181.25 -11998.3 -231.728 87.1816 -222.072 -12644.5 GPRESSURE: 82400 644.835 -47.3294 130.203 -162.211 401.394 -105.599 132.733 -40.0046 -697.33 PRESSAVG: 82400 588.616 -18.8754 33.3672 -18.8754 456.715 42.5795 45.4403 49.3007 -1068.63 GPRESSAVG: 82400 591.376 -30.4061 30.2787 -23.4773 459.897 46.2102 46.2319 42.1557 -1076.27 ENERGY: 82400 6368.1210 12254.1832 4974.1667 251.1852 -113577.2388 1257.3489 1.4823 0.0000 35031.9132 -53438.8383 306.9278 -88470.7515 -53259.6845 307.4546 -12208.7512 116.2996 457618.5951 -7.7648 -8.3326 SMD 82500 -10.4224 -12.7367 5.81688 0 0 -87.8134 PRESSURE: 82500 -11877.9 254.511 -2.81243 254.511 -12149.3 -269.105 6.86356 -258.387 -13085 GPRESSURE: 82500 796.657 217.879 -147.834 86.2901 336.597 -174.667 -19.2925 -105.177 -1021.56 PRESSAVG: 82500 591.156 -33.3841 -8.59853 -33.3841 371.985 -24.2853 0.641394 -14.062 -910.632 GPRESSAVG: 82500 586.657 -18.2681 -6.95807 -44.8073 378.801 -17.6496 2.79742 -18.8746 -915.741 ENERGY: 82500 6413.5379 12192.1559 4991.5127 257.3514 -113541.1479 1263.3472 1.0168 0.0000 35002.0981 -53420.1280 306.6666 -88422.2262 -53232.5213 307.6144 -12370.7483 37.2306 456636.2724 17.5027 16.5725 SMD 82600 -10.9777 -13.4921 5.50556 0 0 -66.2522 PRESSURE: 82600 -12225.2 -52.5098 -112.23 -52.5098 -11585.8 101.871 -110.543 110.517 -13877.7 GPRESSURE: 82600 381.649 78.901 -145.597 185.597 526.325 25.0913 -93.2998 15.1125 -1567.49 PRESSAVG: 82600 612.806 -63.9651 -17.7773 -63.9651 462.814 32.464 -11.5251 43.4934 -1016.36 GPRESSAVG: 82600 610.914 -63.5716 -19.0024 -58.8956 444.929 30.0452 -2.72351 53.6108 -1006.61 ENERGY: 82600 6314.2329 12247.1857 5100.3397 263.2806 -113383.3605 1102.0822 0.5940 0.0000 34985.8225 -53369.8228 306.5240 -88355.6454 -53180.3952 307.7981 -12562.8635 -219.8381 455637.8910 19.7527 16.4101 SMD 82700 -10.7284 -13.8855 5.6919 0 0 -79.2683 PRESSURE: 82700 -11796.2 -148.122 -150.418 -148.122 -11305.1 -297.339 -139.772 -293.227 -12879.6 GPRESSURE: 82700 818.727 -175.835 -50.3654 34.7228 770.074 -101.551 -116.263 -83.6032 -917.843 PRESSAVG: 82700 576.565 -40.5433 66.4239 -40.5433 489.941 34.9735 70.3983 41.7767 -1094.78 GPRESSAVG: 82700 582.381 -50.0217 65.0697 -29.7278 495.133 44.0033 64.5206 44.0362 -1096.11 ENERGY: 82700 6430.3518 12171.8498 5008.1683 251.8009 -113321.8325 1082.0705 0.7597 0.0000 34972.1046 -53404.7269 306.4038 -88376.8315 -53218.7378 307.0984 -11993.6508 223.6525 454986.1766 -9.4263 -6.1984 SMD 82800 -10.395 -13.7022 5.9266 0 0 -95.6445 PRESSURE: 82800 -11208.9 34.3455 49.7534 34.3455 -10472 4.42419 67.5785 12.9249 -13073.4 GPRESSURE: 82800 938.619 38.204 173.521 76.7616 1195.55 -30.6942 55.1784 -134.713 -967.067 PRESSAVG: 82800 551.78 -69.4785 78.1021 -69.4785 642.526 113.658 92.0155 117.618 -1213.37 GPRESSAVG: 82800 545.315 -64.1657 84.7205 -71.1627 639.802 107.659 92.6253 112.035 -1213.7 ENERGY: 82800 6335.0219 12158.3858 5028.2548 262.3514 -113291.7473 1010.9333 1.4305 0.0000 35101.5290 -53393.8406 307.5378 -88495.3696 -53209.8259 307.7650 -11584.7823 389.0348 456342.1287 -6.3543 -9.5275 SMD 82900 -10.1567 -13.0733 6.14917 0 0 -111.178 PRESSURE: 82900 -11468 86.1231 142.763 86.1231 -11220.7 37.6533 153.934 48.3156 -13090.8 GPRESSURE: 82900 582.512 22.9565 42.6529 60.0735 775.294 -51.0023 117.03 -116.626 -1060.1 PRESSAVG: 82900 547.389 -65.9138 98.7555 -65.9138 696.498 65.6672 113.986 76.0589 -1249.86 GPRESSAVG: 82900 548.4 -77.4144 87.1228 -72.3899 706.507 58.4276 112.18 76.177 -1253.3 ENERGY: 82900 6463.0540 12120.7580 5012.2213 257.7010 -113607.0499 1244.8018 1.4525 0.0000 35057.0484 -53450.0128 307.1481 -88507.0612 -53261.6236 307.4654 -11926.4678 99.2370 454854.8021 -1.9914 0.5373 SMD 83000 -9.87301 -12.3621 5.82404 0 0 -88.6577 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 83000 -11871.1 -442.402 -24.2708 -442.402 -11603.3 -201.845 -13.8458 -189.518 -13206.3 GPRESSURE: 83000 310.492 -267.035 123.967 -425.595 700.772 -192.475 303.549 -307.424 -1092.11 PRESSAVG: 83000 635.099 -61.533 84.858 -61.533 683.002 47.3848 95.8896 60.124 -1300.79 GPRESSAVG: 83000 643.621 -53.149 91.8397 -71.9854 682.997 45.1965 98.6409 66.9882 -1289.14 TIMING: 83000 CPU: 1927.78, 0.0231761/step Wall: 1927.78, 0.0231761/step, 38.0924 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 83000 6382.4860 12329.9692 5022.3092 262.7278 -113637.1651 1278.2755 1.8557 0.0000 34886.2382 -53473.3034 305.6515 -88359.5417 -53290.2885 307.4399 -12226.9170 -26.9488 455410.1598 5.7707 12.4940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES SMD 83100 -9.5715 -12.4451 6.03662 0 0 -103.497 PRESSURE: 83100 -11723.3 73.4821 -329.95 73.4821 -12135.3 104.402 -316.327 126.172 -13647 GPRESSURE: 83100 589.296 53.246 -220.899 -215.559 358.165 -49.3077 -155.367 -129.227 -1185.28 PRESSAVG: 83100 711.717 39.8441 139.996 39.8441 626.486 89.9831 150.946 104.731 -1339.3 GPRESSAVG: 83100 704.496 40.2042 138.858 48.8908 624.801 99.7807 159.952 89.496 -1347.51 ENERGY: 83100 6432.8109 12363.0694 5024.6135 269.5211 -113821.0057 1396.1663 2.8433 0.0000 35014.1210 -53317.8602 306.7720 -88331.9812 -53123.3127 307.9910 -12501.8963 -79.2730 455290.5733 -0.3662 -6.0711 SMD 83200 -9.48859 -12.7325 6.05492 0 0 -104.838 PRESSURE: 83200 -11049.1 185.188 48.5151 185.188 -11600.5 232.177 67.9937 255.858 -13431.5 GPRESSURE: 83200 1445.54 42.2211 -10.8096 -47.0515 1080.12 46.7467 -213.66 145.439 -682.091 PRESSAVG: 83200 577.866 -79.8799 92.9394 -79.8799 519.076 66.1517 109.534 90.7228 -1133.39 GPRESSAVG: 83200 581.789 -87.6831 93.4371 -75.9511 518.422 57.7453 98.0583 101.87 -1135.19 ENERGY: 83200 6419.0863 12298.2092 4970.1035 243.3234 -113913.8956 1432.2925 2.8440 0.0000 35180.6255 -53367.4113 308.2308 -88548.0368 -53188.2856 308.4119 -12027.0387 614.5233 454493.0128 -12.1488 -11.6590 SMD 83300 -9.59666 -13.2081 5.69123 0 0 -79.6391 PRESSURE: 83300 -12212.9 -26.0217 226.28 -26.0217 -12392.8 124.962 235.982 141.685 -13605.4 GPRESSURE: 83300 210.936 -185.726 29.6807 -198.381 9.15777 180.102 -76.0657 -93.2101 -1331 PRESSAVG: 83300 640.83 -117.52 77.7925 -117.52 556.234 -1.13017 91.4824 20.7497 -1152.28 GPRESSAVG: 83300 636.474 -106.974 66.8802 -115.57 556.792 -1.48634 86.9592 29.7837 -1157.64 ENERGY: 83300 6438.2492 12265.5474 4990.2239 270.9854 -113471.5670 1045.3118 0.9759 0.0000 35146.8971 -53313.3764 307.9353 -88460.2735 -53127.3849 307.9790 -12737.0343 -370.3007 455609.5723 14.9276 11.8747 SMD 83400 -9.86028 -13.4121 5.61309 0 0 -74.2791 PRESSURE: 83400 -11384.8 -40.7007 116.108 -40.7007 -11741.7 119.614 127.981 121.205 -13111.6 GPRESSURE: 83400 634.188 -311.201 61.7323 -145.762 558.535 158.296 6.68144 18.1375 -1119.59 PRESSAVG: 83400 575.369 -43.844 35.5444 -43.844 539.425 167.192 41.8846 176.561 -1066.04 GPRESSAVG: 83400 570.12 -41.3954 55.6859 -56.3319 531.476 177.579 47.2906 153.563 -1061.29 ENERGY: 83400 6496.1563 12244.2491 5025.9553 258.4248 -113453.6008 1038.7822 1.1716 0.0000 35078.4172 -53310.4444 307.3353 -88388.8616 -53122.6219 307.9832 -12079.3966 24.3761 455240.8788 16.2513 13.4346 SMD 83500 -9.77337 -13.2633 6.07116 0 0 -106.175 PRESSURE: 83500 -11753.1 193.886 368.637 193.886 -11787.9 199.129 378.561 196.116 -13456.4 GPRESSURE: 83500 287.621 31.6235 276.63 177.536 550.441 42.9974 252.84 -34.0111 -1317.42 PRESSAVG: 83500 642.359 -2.02221 207.901 -2.02221 636.17 -7.05507 219.665 -8.81587 -1242.94 GPRESSAVG: 83500 638.848 3.42436 205.44 -0.711176 648.305 -3.78813 233.155 -10.9379 -1245.57 ENERGY: 83500 6491.4072 12214.9351 5014.9020 264.2956 -113242.7402 930.6059 0.8148 0.0000 34963.6879 -53362.0917 306.3301 -88325.7796 -53174.7898 308.2642 -12332.4761 -159.7847 454838.2117 11.8622 13.8600 SMD 83600 -10.0453 -13.0569 6.06621 0 0 -105.901 PRESSURE: 83600 -11710.4 249.097 67.6758 249.097 -12005.3 -104.158 76.6395 -95.9882 -12939.5 GPRESSURE: 83600 330.852 93.858 158.265 71.1334 416.322 125.983 67.6547 77.6778 -1168.29 PRESSAVG: 83600 559.891 -72.9477 3.0938 -72.9477 623.958 36.8315 13.8705 41.715 -1170.7 GPRESSAVG: 83600 563.036 -74.2372 3.42133 -72.1178 622.654 32.6875 7.48419 39.9618 -1159.77 ENERGY: 83600 6391.3829 12134.2484 5048.4307 268.5156 -113679.3698 1292.6595 1.0250 0.0000 35206.3963 -53336.7114 308.4565 -88543.1077 -53147.8313 308.2550 -12218.4040 -140.3728 454411.8525 4.3832 8.6404 SMD 83700 -9.89147 -13.0308 6.03126 0 0 -103.542 PRESSURE: 83700 -11350.6 -115.368 -10.5231 -115.368 -12023.8 -64.9418 0.788703 -60.5749 -13085.2 GPRESSURE: 83700 679.983 -102.132 83.9318 42.2733 485.099 196.666 -7.39796 -53.811 -1173.7 PRESSAVG: 83700 583.605 -14.9549 98.8031 -14.9549 548.031 67.9628 107.266 71.471 -1143.11 GPRESSAVG: 83700 591.696 -20.8091 94.0366 -8.54708 543.517 60.1883 107.826 86.8009 -1152.63 ENERGY: 83700 6313.5636 12160.4107 5035.5623 256.9847 -113288.8913 1011.4628 1.6044 0.0000 35247.6808 -53261.6220 308.8183 -88509.3028 -53066.2473 308.7624 -12153.2002 -2.8711 454229.9751 -3.8250 -5.8058 SMD 83800 -9.90953 -13.4103 5.59967 0 0 -73.6249 PRESSURE: 83800 -11492.9 -151.365 333.307 -151.365 -11947.3 -299.871 344.604 -300.734 -13511.4 GPRESSURE: 83800 1018.91 53.1818 220.246 56.5646 784.904 -101.7 397.892 -3.84625 -1258.39 PRESSAVG: 83800 693.779 -94.1551 5.87756 -94.1551 647.613 38.3457 19.2527 44.3522 -1306.37 GPRESSAVG: 83800 693.894 -93.9579 9.98935 -97.0054 645.834 37.4872 10.399 42.0538 -1301.13 ENERGY: 83800 6396.7068 12151.8123 5032.1244 242.0860 -113519.7715 1173.0096 2.3012 0.0000 35218.8304 -53302.9008 308.5655 -88521.7312 -53110.2576 308.3271 -12317.2230 181.8076 455105.7726 11.6757 12.8673 SMD 83900 -9.9383 -13.7379 6.05597 0 0 -105.397 PRESSURE: 83900 -11709 -532.405 -5.53618 -532.405 -11840.6 98.586 9.36011 100.706 -13386.8 GPRESSURE: 83900 704.953 -208.064 74.4087 -53.0019 480.361 -44.1592 110.785 71.8817 -1133.45 PRESSAVG: 83900 659.303 -94.0983 49.259 -94.0983 569.745 63.7582 61.888 65.3568 -1247.6 GPRESSAVG: 83900 657.833 -82.2421 48.6906 -87.3831 568.081 70.9208 55.7554 62.2315 -1254.16 ENERGY: 83900 6341.9183 12161.6372 4983.4681 260.5843 -113287.1308 1023.7679 2.3575 0.0000 35221.8019 -53291.5956 308.5915 -88513.3975 -53106.1797 308.2651 -12312.1274 17.2877 455863.8188 -6.1851 -9.4144 SMD 84000 -10.1547 -13.2804 6.16552 0 0 -113.079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 84000 -11731.9 -251.003 -161.413 -251.003 -11375.6 36.2264 -142.435 37.7893 -13553.1 GPRESSURE: 84000 570.337 -270.929 118.875 -119.641 695.862 -13.3206 -58.094 -24.5855 -1227.12 PRESSAVG: 84000 788.749 -76.0177 27.5252 -76.0177 616.706 116.563 41.8926 121.224 -1417.8 GPRESSAVG: 84000 779.928 -100.686 24.5853 -76.2703 606.554 116.681 58.8958 132.364 -1408.19 TIMING: 84000 CPU: 1950.78, 0.0229974/step Wall: 1950.78, 0.0229974/step, 37.7923 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84000 6416.2790 12120.4360 5035.3442 241.0096 -113525.9429 1309.8239 2.3445 0.0000 35175.8944 -53224.8112 308.1893 -88400.7056 -53034.1260 308.6946 -12220.2088 13.0250 456159.7103 -4.1134 -7.2356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES SMD 84100 -10.1974 -12.8247 5.98828 0 0 -100.833 PRESSURE: 84100 -11455.4 -606.168 342.892 -606.168 -11522.2 253.219 355.628 252.605 -13348.5 GPRESSURE: 84100 1001.46 -238.248 247.014 -218.473 595.284 185.674 5.49734 319.79 -902.622 PRESSAVG: 84100 804.252 -226.23 75.8385 -226.23 492.463 74.0392 92.204 72.1984 -1386.23 GPRESSAVG: 84100 810.37 -215.121 65.41 -228.549 497.602 73.4911 81.237 75.6548 -1390.32 ENERGY: 84100 6470.6008 12351.8368 5003.6788 262.0273 -113773.1946 1464.3893 1.4632 0.0000 35077.6416 -53141.5566 307.3285 -88219.1982 -52963.1753 308.2708 -12108.7028 231.3741 454658.1527 -29.8401 -27.4492 SMD 84200 -10.1442 -12.9424 5.82624 0 0 -89.6447 PRESSURE: 84200 -11700.2 -233.188 -329.254 -233.188 -11660.2 219.106 -316.973 214.433 -13902.5 GPRESSURE: 84200 699.721 -39.1886 3.75189 -72.1761 416.671 205.983 -73.5636 315.297 -1526.73 PRESSAVG: 84200 895.123 -171.735 -39.8209 -171.735 546.838 176.065 -27.3455 170.508 -1327.37 GPRESSAVG: 84200 897.21 -172.608 -33.941 -169.269 554.088 171.163 -19.155 155.733 -1319.1 ENERGY: 84200 6307.4709 12241.1201 5047.8976 244.4156 -113739.1617 1297.1021 1.3283 0.0000 35323.8188 -53276.0083 309.4853 -88599.8271 -53079.0621 308.6538 -12420.9637 -136.7797 454219.9949 38.1966 44.0652 LDB: ============= START OF LOAD BALANCING ============== 1999.8 LDB: ============== END OF LOAD BALANCING =============== 1999.8 SMD 84300 -10.1252 -13.5683 5.5329 0 0 -69.3329 PRESSURE: 84300 -12199.7 -267.532 -323.581 -267.532 -11413.9 93.5971 -309.475 92.6086 -13718.9 GPRESSURE: 84300 529.415 -214.195 -254.406 -48.3775 718.373 27.2035 -127.707 -67.1956 -1674.43 PRESSAVG: 84300 791.858 -133.877 -30.7727 -133.877 492.31 106.339 -15.9803 103.06 -1328.4 GPRESSAVG: 84300 787.119 -129.533 -35.8563 -147.643 493.762 104.03 -20.1378 103.226 -1329.14 ENERGY: 84300 6309.4422 12316.3587 5005.6490 272.9801 -113675.5204 1173.2457 0.8822 0.0000 35222.9144 -53374.0481 308.6013 -88596.9624 -53193.7468 309.0705 -12444.1844 -142.2157 454989.1707 -14.7445 -16.0850 LDB: ============= START OF LOAD BALANCING ============== 2002.12 LDB: TIME 2002.12 LOAD: AVG 1.52712 MAX 1.57263 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24716 LDB: TIME 2002.12 LOAD: AVG 1.52712 MAX 1.57263 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24716 LDB: ============== END OF LOAD BALANCING =============== 2002.12 SMD 84400 -10.176 -13.4995 5.08582 0 0 -38.3402 PRESSURE: 84400 -11730 -333.578 -408.008 -333.578 -11704 370.002 -397.332 368.327 -13384 GPRESSURE: 84400 729.417 -138.461 -278.574 -265.572 603.181 190.965 -58.2592 199.234 -1357.82 PRESSAVG: 84400 684.765 -156.289 -29.2637 -156.289 555.39 40.2458 -18.4525 38.3086 -1244.62 GPRESSAVG: 84400 690.895 -161.644 -16.2355 -153.593 557.755 48.6555 -19.1571 47.1404 -1256.79 ENERGY: 84400 6395.8762 12235.6834 5006.8670 253.3484 -113689.4650 1275.2644 0.7275 0.0000 35140.3105 -53381.3874 307.8775 -88521.6979 -53194.7399 309.0327 -12272.6507 -8.4059 455117.2191 -1.4879 -2.7121 SMD 84500 -9.86485 -13.7702 5.10015 0 0 -39.4052 PRESSURE: 84500 -11370 -268.504 -183.324 -268.504 -11780.4 78.5946 -166.36 73.2315 -12923.2 GPRESSURE: 84500 718.779 103.126 -62.2454 -374.222 532.947 24.0271 7.78795 170.972 -811.229 PRESSAVG: 84500 625.893 -180.492 51.9118 -180.492 614.56 71.8421 66.9406 69.5172 -1250.19 GPRESSAVG: 84500 620.429 -185.12 38.9794 -178.605 614.371 74.2097 71.6651 76.749 -1250.02 ENERGY: 84500 6358.2432 12186.5047 4997.7879 254.7652 -113586.6311 1149.0848 1.2645 0.0000 35182.2524 -53456.7285 308.2450 -88638.9809 -53274.7291 308.1510 -12024.5158 146.8327 454417.2854 -3.2463 -5.0745 SMD 84600 -9.72116 -13.4591 5.40525 0 0 -60.6723 PRESSURE: 84600 -11137.4 83.9811 -142.231 83.9811 -11741.4 200.036 -136.181 189.064 -13449.6 GPRESSURE: 84600 1183.07 129.025 87.2601 -2.28494 814.954 211.039 -97.0311 -25.8823 -1089.18 PRESSAVG: 84600 793.498 -65.0067 105.767 -65.0067 436.134 68.7759 115.445 62.0367 -1204.55 GPRESSAVG: 84600 792.275 -60.9849 119.78 -67.7543 430.315 69.7509 101.561 43.1464 -1199.89 ENERGY: 84600 6400.9276 12198.7244 4975.2042 242.8542 -113660.1742 1212.5183 0.7497 0.0000 35045.6161 -53583.5797 307.0479 -88629.1959 -53400.3623 307.9342 -12109.4647 302.9467 454120.3100 8.3605 7.5654 SMD 84700 -9.66961 -12.8746 5.79207 0 0 -87.6181 PRESSURE: 84700 -10750.7 -278.205 85.5808 -278.205 -11698.3 -4.29498 91.0723 -12.2094 -13361.9 GPRESSURE: 84700 1290.09 -214.188 168.113 -144.347 559.137 -32.05 231.282 26.8973 -1232.18 PRESSAVG: 84700 814.207 -157.178 -16.3307 -157.178 391.367 71.2214 -10.1833 59.4617 -1306.66 GPRESSAVG: 84700 809.284 -157.973 -16.9739 -144.068 395.9 61.9898 -10.5086 71.5119 -1308.32 ENERGY: 84700 6387.1310 12216.4733 5000.8719 249.4613 -113780.5919 1221.6082 0.5694 0.0000 35032.7036 -53671.7733 306.9348 -88704.4769 -53483.9827 307.4041 -11936.9708 205.6807 453589.2650 -33.6950 -34.3795 SMD 84800 -9.72404 -12.8547 5.72609 0 0 -83.1034 PRESSURE: 84800 -10596.6 -409.377 -293.177 -409.377 -11384.1 193.606 -281.904 198.504 -13450.8 GPRESSURE: 84800 1456.86 -239.578 -262.86 -187.664 761.95 256.66 -230.262 264.317 -1114.08 PRESSAVG: 84800 781.333 -134.148 -17.6799 -134.148 437.172 101.303 -8.01763 102.325 -1132.24 GPRESSAVG: 84800 792.731 -132.705 -29.356 -141.639 435.964 104.668 -2.16997 103.223 -1131.98 ENERGY: 84800 6268.6230 12177.8911 4984.8682 240.4965 -113652.8398 1208.9353 0.6867 0.0000 35065.2546 -53706.0845 307.2200 -88771.3391 -53514.3322 307.2702 -11810.5079 368.2429 454681.1048 28.7539 32.2399 SMD 84900 -9.59355 -12.8805 5.48654 0 0 -66.5286 PRESSURE: 84900 -11102.6 288.914 191.656 288.914 -12328 96.3869 201.401 98.7619 -13366.1 GPRESSURE: 84900 1109.59 82.4142 366.601 354.992 283.08 287.992 247.728 140.157 -979.333 PRESSAVG: 84900 717.284 -100.182 12.4076 -100.182 445.676 130.28 22.2947 132.352 -1203.26 GPRESSAVG: 84900 721.468 -108.507 11.4599 -98.8843 453.352 127.748 33.3638 134.206 -1194.85 ENERGY: 84900 6397.8640 12186.8729 5038.5940 251.8323 -113754.2238 1218.4763 0.9930 0.0000 34968.6863 -53690.9050 306.3739 -88659.5913 -53499.5897 306.3962 -12265.5360 137.7782 453988.5798 -13.4334 -6.6781 SMD 85000 -9.40295 -13.0943 5.40147 0 0 -60.6879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 85000 -11883.5 -29.0457 192.196 -29.0457 -12785.9 713.647 197.982 712.692 -13757.6 GPRESSURE: 85000 467.849 36.8383 232.275 216.257 1.65803 408.181 52.848 502.871 -1489.62 PRESSAVG: 85000 751.597 -42.1126 96.0276 -42.1126 405.202 48.4385 104.829 50.1858 -1102.72 GPRESSAVG: 85000 746.142 -42.7316 102.594 -44.5541 403.115 43.0925 101.55 42.1721 -1105.78 TIMING: 85000 CPU: 1973.88, 0.0230941/step Wall: 1973.88, 0.0230941/step, 37.9448 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85000 6329.5512 12268.0028 5037.0613 241.5875 -113438.3311 920.5102 0.8376 0.0000 34926.2217 -53714.5589 306.0018 -88640.7805 -53531.4198 306.9476 -12809.0065 -340.0374 454454.4453 18.0264 14.4914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES SMD 85100 -9.92786 -13.2947 5.41737 0 0 -61.8623 PRESSURE: 85100 -11483.4 -379.667 27.4493 -379.667 -12115.5 186.328 33.7627 189.166 -13534.1 GPRESSURE: 85100 1215.48 -187.352 137.227 -233.434 660.436 151.28 306.311 -42.7612 -1181.27 PRESSAVG: 85100 672.359 -67.7929 104.463 -67.7929 429.231 29.2757 111.452 27.1789 -1040.25 GPRESSAVG: 85100 679.169 -44.2389 97.732 -66.153 422.179 37.1521 107.02 25.4968 -1049.41 ENERGY: 85100 6386.9524 12181.1363 5063.2965 248.5020 -113903.4353 1330.7508 0.4740 0.0000 34896.8718 -53795.4517 305.7447 -88692.3235 -53609.0601 306.7806 -12377.6825 231.5468 453501.4629 20.4453 17.3136 SMD 85200 -10.1081 -13.3459 5.17916 0 0 -45.3807 PRESSURE: 85200 -11535.6 -132.022 143.559 -132.022 -11181.1 -148.668 150.696 -143.524 -13235.1 GPRESSURE: 85200 986.156 66.103 200.033 -18.1393 1056.28 10.9293 219.151 -91.1969 -838.469 PRESSAVG: 85200 748.801 -17.4741 -15.8607 -17.4741 471.563 10.3909 -8.85297 11.31 -1144 GPRESSAVG: 85200 739.001 -27.1742 -13.8354 -28.7983 464.815 14.7956 -6.32528 15.296 -1140.13 ENERGY: 85200 6375.7811 12220.8748 5077.8183 238.7858 -114002.2917 1347.9572 0.5390 0.0000 35022.9525 -53717.5831 306.8493 -88740.5356 -53536.9097 307.3972 -11983.9495 401.3240 453564.1780 25.4538 21.2302 SMD 85300 -9.66594 -13.4082 5.09986 0 0 -39.9409 PRESSURE: 85300 -11493.5 -166.533 129.434 -166.533 -12000.6 428.184 137.349 441.727 -13141 GPRESSURE: 85300 594.346 -29.9242 -136.817 -220.822 422.067 352 39.7785 216.504 -1033.14 PRESSAVG: 85300 692.193 -58.4576 6.94841 -58.4576 466.159 36.6382 12.9458 50.9934 -1171.2 GPRESSAVG: 85300 683.2 -57.1703 4.72662 -54.0677 472.933 32.7541 13.0962 49.9246 -1171.14 ENERGY: 85300 6388.5758 12272.3773 4995.5120 247.1581 -113776.7375 1188.0794 1.1636 0.0000 35067.5580 -53616.3134 307.2401 -88683.8714 -53435.6980 307.3191 -12211.6899 -5.5761 455034.4358 -4.2839 -5.0034 SMD 85400 -9.36399 -13.442 5.39077 0 0 -60.2222 PRESSURE: 85400 -11484.3 195.394 -187.282 195.394 -12010.7 139.458 -187.412 158.369 -12884 GPRESSURE: 85400 755.313 -68.8944 -48.8434 66.6773 368.101 293.35 -110.096 72.9481 -948.352 PRESSAVG: 85400 641.37 -50.4371 -49.7617 -50.4371 544.625 90.9748 -44.7093 107.505 -1181.38 GPRESSAVG: 85400 645.99 -57.3137 -55.985 -45.3382 550.522 80.0248 -46.0926 115.331 -1179.38 ENERGY: 85400 6415.4466 12178.7982 5094.4489 247.5231 -113687.6966 1163.4040 0.9548 0.0000 35062.2592 -53524.8618 307.1937 -88587.1210 -53338.2654 307.5217 -12126.3449 58.3540 454998.0621 1.5385 5.7094 SMD 85500 -9.42391 -13.4994 5.40881 0 0 -61.5453 PRESSURE: 85500 -11447.6 125.627 124.234 125.627 -11750.2 -234.348 121.65 -213.623 -12920.2 GPRESSURE: 85500 627.618 26.4111 64.7571 86.2414 398.137 -116.385 67.3044 6.10824 -1069.86 PRESSAVG: 85500 580.446 -93.1046 46.8715 -93.1046 533.102 4.36399 46.0776 24.9773 -1068.36 GPRESSAVG: 85500 574.51 -104.467 61.7436 -87.8581 537.14 14.9437 40.2318 24.1028 -1066.93 ENERGY: 85500 6408.8615 12254.5999 5037.2499 248.9582 -113799.2261 1354.8525 1.2080 0.0000 34922.0356 -53571.4604 305.9652 -88493.4960 -53386.8673 306.9927 -12039.3261 -14.7007 454899.0323 15.0635 14.9053 SMD 85600 -9.46464 -13.335 5.39979 0 0 -60.9883 PRESSURE: 85600 -11768 12.893 306.781 12.893 -11837.5 -160.125 303.412 -138.512 -13117.6 GPRESSURE: 85600 510.213 -78.8539 130.017 -128.263 577.784 -81.2833 277.922 -45.6534 -1022.69 PRESSAVG: 85600 594.688 -41.5112 0.0637332 -41.5112 542.788 31.913 -4.26568 54.0666 -1063.43 GPRESSAVG: 85600 601.327 -36.9608 4.91966 -42.3782 533.841 39.8385 7.35724 51.3978 -1054.79 ENERGY: 85600 6415.8492 12165.7131 5004.9942 256.1612 -113531.6049 1213.9118 1.3428 0.0000 34945.7874 -53527.8452 306.1733 -88473.6327 -53343.7233 307.7250 -12241.0520 21.7679 454591.1117 24.6819 26.7918 SMD 85700 -9.9861 -12.9076 5.76723 0 0 -86.5869 PRESSURE: 85700 -11762.6 249.024 327.879 249.024 -12069.5 -413.897 327.439 -386.029 -13316.9 GPRESSURE: 85700 518.366 114.263 334.247 18.0968 486.936 -61.103 203.085 -233.339 -1231.76 PRESSAVG: 85700 690.555 -10.6927 51.037 -10.6927 507.116 130.077 49.7163 155.388 -1179.39 GPRESSAVG: 85700 700.424 -9.5703 34.4933 -13.8181 521.444 120.324 49.209 155.403 -1180.97 ENERGY: 85700 6366.4225 12226.3461 5024.2620 236.8490 -113646.6977 1174.7025 1.5108 0.0000 35041.2091 -53575.3955 307.0093 -88616.6047 -53391.0302 307.4236 -12383.0215 -75.4849 454470.5123 6.0950 13.6331 SMD 85800 -10.2267 -12.6137 6.03411 0 0 -105.199 PRESSURE: 85800 -11664.9 126.028 270.981 126.028 -12026 -224.148 265.897 -207.819 -13000.3 GPRESSURE: 85800 576.053 -71.6817 175.686 -197.921 302.196 -182.624 201.007 -126.704 -1059.4 PRESSAVG: 85800 599.21 -8.75336 60.935 -8.75336 454.217 -65.0825 58.4473 -42.6528 -1111.34 GPRESSAVG: 85800 594.45 0.17763 58.9172 -11.5837 443.317 -65.6843 58.3402 -43.6524 -1117.16 ENERGY: 85800 6378.2778 12263.1930 5057.5261 264.3075 -113565.5542 1164.9110 0.9846 0.0000 34809.2501 -53627.1041 304.9770 -88436.3542 -53445.6656 307.2521 -12230.4225 -60.3835 455198.4606 -19.3037 -26.4635 SMD 85900 -9.91821 -12.7819 6.35669 0 0 -127.681 PRESSURE: 85900 -11800.3 80.7053 77.1506 80.7053 -11786.4 -294.715 76.2674 -284.096 -13097.4 GPRESSURE: 85900 751.291 -35.8982 -92.0091 -112.534 675.815 -347.701 17.301 -436.762 -914.96 PRESSAVG: 85900 693.972 -47.3082 167.314 -47.3082 511.324 -64.156 162.781 -50.2645 -1169.87 GPRESSAVG: 85900 694.03 -51.4913 174.066 -36.088 506.036 -71.1553 165.378 -46.8411 -1171.71 ENERGY: 85900 6400.4686 12303.5567 5021.5968 237.6393 -113548.9400 1132.8633 0.8541 0.0000 34803.6285 -53648.3328 304.9277 -88451.9613 -53464.8412 306.6516 -12228.0414 170.7154 454984.4663 11.8078 9.4524 SMD 86000 -9.60484 -12.7418 6.52565 0 0 -139.49 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 86000 -11578.4 305.998 76.023 305.998 -11595.4 -324.475 67.3036 -305.807 -13300.9 GPRESSURE: 86000 700.719 306.423 185.445 161.045 686.641 -319.464 -113.238 -219.12 -1098.62 PRESSAVG: 86000 520.813 -28.7168 58.0334 -28.7168 432.804 -151.61 56.5584 -136.706 -1084.56 GPRESSAVG: 86000 524.866 -24.6103 67.3352 -36.9139 436.304 -141.118 49.7639 -146.173 -1083.6 TIMING: 86000 CPU: 1996.88, 0.0230066/step Wall: 1996.88, 0.0230066/step, 37.7947 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86000 6327.7358 12157.2539 5020.8633 255.6555 -113745.0568 1195.8818 1.6804 0.0000 35078.6885 -53707.2976 307.3377 -88785.9861 -53515.9510 306.1571 -12158.2670 96.2463 454484.3446 -43.6482 -40.8112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES SMD 86100 -9.34063 -12.3372 6.4435 0 0 -133.851 PRESSURE: 86100 -11796.1 -258.799 85.3541 -258.799 -11580.3 267.02 87.8851 287.975 -13435.7 GPRESSURE: 86100 669.297 -79.2405 82.7572 -231.94 876.307 143.381 101.144 93.1897 -1267.86 PRESSAVG: 86100 703.901 -90.413 147.854 -90.413 469.292 -14.9311 141.85 6.21594 -1192.19 GPRESSAVG: 86100 703.806 -83.4171 138.789 -79.9712 473.173 -19.0779 149.01 8.66177 -1190.48 ENERGY: 86100 6376.2377 12216.7885 5015.6772 242.0950 -113630.1401 1131.1654 1.4924 0.0000 34956.1432 -53690.5407 306.2640 -88646.6839 -53510.1110 306.9480 -12270.7003 92.5813 454245.4205 -6.3329 -4.5016 SMD 86200 -9.03039 -12.2892 6.36595 0 0 -128.532 PRESSURE: 86200 -12541.7 52.8023 227.631 52.8023 -11936.2 67.3713 237.012 91.4749 -14260.1 GPRESSURE: 86200 111.559 64.4157 202.491 -45.66 429.797 -191.637 200.779 61.0575 -1901.62 PRESSAVG: 86200 527.746 -24.3152 113.799 -24.3152 742.093 12.9865 120.086 33.5641 -1332.91 GPRESSAVG: 86200 528.872 -27.6733 121.823 -30.8291 739.746 2.28812 103.305 39.3837 -1327.69 ENERGY: 86200 6392.9266 12163.1860 5060.6535 242.0812 -113243.1589 898.7739 1.7971 0.0000 34884.2761 -53599.4645 305.6343 -88483.7406 -53419.0014 307.4124 -12912.6854 -453.4229 455358.9810 -21.0245 -19.6898 SMD 86300 -9.2891 -12.169 5.93849 0 0 -98.9023 PRESSURE: 86300 -12056.8 -224.605 -138.696 -224.605 -12201.4 -15.6722 -129.454 2.8728 -13238 GPRESSURE: 86300 453.625 -197.385 -13.4013 -13.6386 194.69 -177.833 -7.15832 -133.393 -1311.8 PRESSAVG: 86300 613.436 -26.8259 19.5939 -26.8259 648.978 -75.4056 29.062 -56.7848 -1205.79 GPRESSAVG: 86300 609.997 -33.1417 21.5508 -34.9227 651.654 -61.863 34.3642 -63.6748 -1212.36 ENERGY: 86300 6357.0362 12205.6394 5056.7351 226.1864 -113137.5474 767.5589 1.2290 0.0000 34937.0914 -53586.0710 306.0971 -88523.1623 -53402.1505 307.0052 -12498.7482 -221.1632 455674.0974 18.8741 16.4311 SMD 86400 -9.48998 -12.0837 5.37053 0 0 -59.5106 PRESSURE: 86400 -12173 -281.686 2.49056 -281.686 -11970 -216.685 9.55091 -215.324 -13626.8 GPRESSURE: 86400 306.846 5.45287 -7.66189 -121.75 276.281 -254.205 60.4201 -183.321 -1508.19 PRESSAVG: 86400 724.74 -67.3634 55.6546 -67.3634 543.845 -63.5136 61.1874 -51.3934 -1236.77 GPRESSAVG: 86400 720.517 -59.1309 50.0043 -60.766 539.408 -67.1536 72.1597 -41.1331 -1240.22 ENERGY: 86400 6352.5580 12216.6323 4986.4481 232.2193 -113447.3503 981.9785 0.2022 0.0000 35171.0934 -53506.2185 308.1472 -88677.3119 -53318.5913 306.7572 -12589.9302 -308.3547 454981.3172 10.6053 6.5683 SMD 86500 -9.06896 -12.6302 5.47195 0 0 -66.6271 PRESSURE: 86500 -11620.9 -132.603 2.06086 -132.603 -11708 -305.11 14.9682 -288.225 -12922.8 GPRESSURE: 86500 641.185 -38.3263 -29.8785 37.0495 494.936 -157.102 176.903 -158.904 -945.134 PRESSAVG: 86500 612.144 -0.22961 40.2185 -0.22961 575.404 -97.3237 46.1798 -89.5221 -1100.45 GPRESSAVG: 86500 609.813 -4.19835 48.2903 5.6265 573.341 -93.3754 36.0863 -78.8689 -1095.18 ENERGY: 86500 6350.4822 12131.3408 5069.5269 238.0762 -113252.9035 946.3139 1.4195 0.0000 34912.8739 -53602.8701 305.8849 -88515.7440 -53422.2780 306.8132 -12083.8690 63.6624 455469.7807 29.0340 29.3246 SMD 86600 -8.72833 -13.0185 5.18127 0 0 -46.5002 PRESSURE: 86600 -11375.5 -11.6742 122.254 -11.6742 -11548.1 -275.407 137.986 -258.477 -12558 GPRESSURE: 86600 665.528 -20.016 227.97 52.4125 307.59 -40.6579 146.469 -191.666 -889.383 PRESSAVG: 86600 597.019 9.72465 37.6517 9.72465 540.66 -100.097 52.297 -83.5603 -1143.31 GPRESSAVG: 86600 596.966 0.994363 24.8386 1.05088 537.928 -94.7342 61.5039 -95.1121 -1143.76 ENERGY: 86600 6299.2075 12105.9989 5001.9848 253.8309 -113138.1137 1011.3724 1.7557 0.0000 34890.9918 -53572.9716 305.6932 -88463.9634 -53391.5065 306.6577 -11827.1918 27.9117 455303.2433 -1.8759 -2.9549 SMD 86700 -9.04668 -13.069 5.51905 0 0 -70.0383 PRESSURE: 86700 -12104.2 -472.82 134.229 -472.82 -11194 -458.536 152.728 -443.079 -13116.6 GPRESSURE: 86700 238.444 -428.394 119.859 -268.112 932.831 -162.36 213.488 -19.4885 -915.501 PRESSAVG: 86700 527.195 70.8219 2.96466 70.8219 564.889 -63.4818 22.3506 -46.1 -1035.45 GPRESSAVG: 86700 530.257 73.332 4.46063 71.761 565.966 -81.5738 20.2327 -48.4666 -1033.01 ENERGY: 86700 6346.8409 12214.9847 5037.6589 249.9639 -113436.0093 1188.9307 1.7951 0.0000 34882.6214 -53513.2136 305.6198 -88395.8351 -53323.5303 306.9568 -12138.2755 85.2581 455054.1119 18.8787 21.0712 SMD 86800 -9.71911 -12.8098 5.7162 0 0 -83.8054 PRESSURE: 86800 -11966.8 -79.7822 36.1123 -79.7822 -11662.3 -270.913 54.3208 -253.537 -13292.7 GPRESSURE: 86800 708.726 -31.9456 -0.859308 -30.0406 660.683 -11.272 38.9031 -54.1121 -759.276 PRESSAVG: 86800 615.201 -5.85046 20.1894 -5.85046 577.252 -114.623 37.4422 -95.629 -1164.46 GPRESSAVG: 86800 617.851 -4.96057 18.4145 -4.04836 585.453 -103.445 37.2524 -95.5339 -1167.65 ENERGY: 86800 6428.4711 12234.8258 5033.8015 249.8129 -113540.6066 1164.5453 1.9842 0.0000 34908.5559 -53518.6098 305.8471 -88427.1658 -53339.1753 306.6890 -12307.2620 203.3776 455171.0779 9.3325 11.8846 SMD 86900 -9.62119 -12.7661 5.50432 0 0 -69.154 PRESSURE: 86900 -12048.9 -180.528 -50.5006 -180.528 -11527.9 -185.54 -32.9971 -176.755 -13807.9 GPRESSURE: 86900 239.677 -285.589 -99.6191 -177.1 436.254 -135.15 -154.901 -71.0838 -1520.25 PRESSAVG: 86900 743.885 -43.4737 34.2409 -43.4737 655.777 -94.163 51.2406 -80.9168 -1368.33 GPRESSAVG: 86900 731.949 -42.6703 42.9054 -38.2585 657.581 -99.8664 38.8011 -92.7518 -1365.2 ENERGY: 86900 6344.6148 12277.1291 5003.6149 245.4359 -113545.1861 1085.0984 1.7126 0.0000 35014.6765 -53572.9040 306.7768 -88587.5804 -53388.5156 308.2177 -12461.5875 -281.4407 455398.5818 10.4429 8.1093 SMD 87000 -9.31808 -12.8246 5.53246 0 0 -71.1783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 87000 -11956.9 327.184 269.004 327.184 -11927 -215.452 279.951 -217.935 -13559.4 GPRESSURE: 87000 390.922 161.508 178.667 165.06 267.791 -95.2005 107.29 -188.341 -1419.35 PRESSAVG: 87000 813.801 24.2267 -42.7014 24.2267 531.728 -100.296 -27.1266 -97.7355 -1305.31 GPRESSAVG: 87000 819.669 16.2599 -45.1383 16.9152 532.812 -82.6233 -19.6057 -96.9637 -1309.97 TIMING: 87000 CPU: 2020.01, 0.023132/step Wall: 2020.01, 0.023132/step, 37.9943 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 87000 6330.7313 12262.2232 5001.2419 242.8287 -113856.5746 1235.8593 0.6642 0.0000 35255.4239 -53527.6020 308.8861 -88783.0259 -53338.7323 308.0386 -12481.1112 -253.5444 455312.1845 13.4047 14.1715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES SMD 87100 -9.31437 -12.7383 5.73041 0 0 -85.0012 PRESSURE: 87100 -11477.9 493.212 -26.2019 493.212 -11360.1 454.796 -14.0807 458.543 -13710.2 GPRESSURE: 87100 793.355 268.831 104.326 223.594 821.281 300.884 -58.4004 319.19 -1279.43 PRESSAVG: 87100 717.565 51.0045 16.6405 51.0045 486.515 -100.158 29.6268 -102.04 -1238.62 GPRESSAVG: 87100 718.214 55.2319 14.7375 68.0766 481.021 -115.506 31.7878 -101.131 -1238.93 ENERGY: 87100 6275.3722 12111.5607 5033.7998 249.5325 -113620.0729 1315.9898 0.7592 0.0000 35148.1431 -53484.9157 307.9462 -88633.0588 -53303.5570 308.1807 -12182.7316 111.7365 454569.8827 -11.5120 -13.2303 SMD 87200 -9.51659 -13.0024 5.8434 0 0 -92.9212 PRESSURE: 87200 -11316.4 192.84 115.965 192.84 -11542 -236.929 114.187 -224.262 -13247.1 GPRESSURE: 87200 703.572 12.6076 -15.4231 78.8653 853.017 -274.78 -34.1831 -40.8271 -1058.64 PRESSAVG: 87200 701.502 2.04196 -64.116 2.04196 475.993 -136.731 -61.4658 -128.256 -1208.13 GPRESSAVG: 87200 703.557 12.6425 -70.1608 -9.21307 471.439 -134.782 -63.9403 -121.905 -1203.09 ENERGY: 87200 6342.6814 12185.3516 5006.7423 254.8651 -113577.4956 1227.2165 1.1113 0.0000 35065.1357 -53494.3916 307.2189 -88559.5273 -53312.8846 307.7856 -12035.1385 165.9815 454904.5880 -10.2103 -9.3643 SMD 87300 -9.39284 -13.195 6.13925 0 0 -113.546 PRESSURE: 87300 -10604.5 232.247 404.618 232.247 -10849.6 -155.068 396.973 -144.321 -13065.8 GPRESSURE: 87300 1434.03 282.898 284.454 101.145 1065.04 -289.635 116.029 -213.397 -904.735 PRESSAVG: 87300 688.786 -20.5215 -33.7583 -20.5215 557.393 -36.4101 -39.5877 -24.3943 -1160.86 GPRESSAVG: 87300 687.229 -26.7408 -23.9578 -25.7694 561.857 -37.3602 -41.4856 -16.2311 -1172.16 ENERGY: 87300 6214.6499 12109.9980 5039.1831 267.4797 -113549.8590 1376.1065 0.6280 0.0000 34949.9872 -53591.8266 306.2101 -88541.8138 -53407.9380 306.8131 -11506.5912 531.4466 454448.4934 28.4388 25.6418 SMD 87400 -9.12665 -13.043 5.76665 0 0 -87.7278 PRESSURE: 87400 -11817.9 -376.174 -18.971 -376.174 -11685.5 -206.588 -18.4916 -199.492 -13479.6 GPRESSURE: 87400 475.477 -64.6663 80.4892 -164.558 44.1433 -23.0027 83.2742 -44.573 -1531.18 PRESSAVG: 87400 713.696 -40.0867 26.5433 -40.0867 540.357 -87.4658 24.904 -74.8774 -1235.89 GPRESSAVG: 87400 721.476 -43.4422 28.9634 -24.0086 538.992 -86.151 11.2737 -83.0313 -1232.64 ENERGY: 87400 6230.6264 12185.0205 5001.5615 234.9219 -113306.2181 1056.4414 0.8896 0.0000 34951.5591 -53645.1976 306.2238 -88596.7567 -53454.1861 306.6551 -12327.6691 -337.1882 456369.0491 6.0540 9.2754 SMD 87500 -9.48776 -12.6744 5.0603 0 0 -38.7209 PRESSURE: 87500 -10977 -53.3536 389.448 -53.3536 -11412.6 -4.38891 391.018 5.52009 -13260.7 GPRESSURE: 87500 1157.17 -11.1006 378.988 27.485 661.572 -55.0941 380.109 100.741 -1158.29 PRESSAVG: 87500 737.516 -6.01086 44.1566 -6.01086 594.449 -68.1124 46.3271 -60.2709 -1264.53 GPRESSAVG: 87500 736.299 -7.85351 45.2154 -16.279 597.614 -73.2784 61.5125 -54.3817 -1263.76 ENERGY: 87500 6412.4161 12239.3608 5011.5240 255.6409 -113854.8831 1346.7394 0.8148 0.0000 34863.6516 -53724.7355 305.4536 -88588.3872 -53546.1116 306.9767 -11883.4180 220.1503 455656.0359 22.4799 23.3850 SMD 87600 -9.66621 -13.087 5.24144 0 0 -51.3757 PRESSURE: 87600 -11090.4 115.401 342.03 115.401 -11499 -76.0431 344.513 -63.2444 -13148.6 GPRESSURE: 87600 1197.43 39.0497 161.504 -64.0586 920.083 -117.338 230.172 -125.657 -1088.74 PRESSAVG: 87600 715.975 -41.3797 43.2893 -41.3797 495.81 -59.7958 46.9303 -46.2111 -1220.9 GPRESSAVG: 87600 717.405 -34.3692 36.2687 -45.6271 502.349 -58.5934 43.8706 -41.2608 -1215.66 ENERGY: 87600 6266.0084 12209.9901 4993.9969 252.7878 -113651.6912 1417.1275 0.9705 0.0000 34852.5760 -53658.2340 305.3566 -88510.8101 -53470.8303 306.2298 -11912.6798 342.9266 455828.1528 -3.0388 1.3643 SMD 87700 -9.45552 -13.3669 5.04007 0 0 -37.4539 PRESSURE: 87700 -11783.9 -142.342 -316.347 -142.342 -11587.9 -97.6484 -315.384 -87.959 -13182.5 GPRESSURE: 87700 698.683 -89.101 -199.926 -44.9455 975.912 52.7783 159.048 -66.4996 -953.783 PRESSAVG: 87700 519.491 4.43153 3.48643 4.43153 665.013 -42.8049 4.45809 -28.7122 -1204.38 GPRESSAVG: 87700 517.857 10.7703 8.15953 -3.73393 653.796 -36.1449 15.9343 -33.7528 -1200.9 ENERGY: 87700 6356.4045 12215.6260 5013.3634 254.7827 -113917.1005 1435.1190 1.0174 0.0000 35036.4625 -53604.3250 306.9677 -88640.7875 -53423.3761 307.3905 -12184.7750 240.2709 454896.0317 -6.6247 -9.7496 SMD 87800 -9.84863 -13.2038 5.65335 0 0 -80.1336 PRESSURE: 87800 -11963.1 -265.879 -511.998 -265.879 -11581 -585.143 -511.398 -578.549 -13382.5 GPRESSURE: 87800 552.203 -109.211 -315.414 -226.039 795.451 -281.234 -351.979 -103.158 -1214.03 PRESSAVG: 87800 595.077 -96.819 -24.706 -96.819 629.582 -2.58816 -21.6054 5.63089 -1177.46 GPRESSAVG: 87800 592.498 -102.122 -24.6963 -90.2007 634.857 5.40982 -29.1904 -0.983782 -1180.01 ENERGY: 87800 6409.9657 12162.7687 4984.6886 243.6521 -113693.9882 1216.4398 1.2684 0.0000 35070.9118 -53604.2930 307.2695 -88675.2048 -53425.2380 307.6891 -12308.8526 44.5399 454722.9671 15.7326 15.7805 SMD 87900 -10.1135 -13.7898 5.47149 0 0 -67.5676 PRESSURE: 87900 -11898.8 168.544 -308.146 168.544 -12250.8 -30.6337 -311.591 -19.1369 -13876.9 GPRESSURE: 87900 272.6 21.0103 -148.275 60.4297 184.606 -13.9097 -274.39 46.7422 -1636.85 PRESSAVG: 87900 626.017 -92.0344 -51.8569 -92.0344 592.871 -47.6991 -51.7641 -40.3964 -1292.12 GPRESSAVG: 87900 625.629 -103.392 -57.0146 -86.9298 583.905 -50.4575 -53.9231 -43.6328 -1296.33 ENERGY: 87900 6486.7034 12236.9641 5030.7427 252.1662 -113480.9208 1096.7956 1.1288 0.0000 34731.5584 -53644.8616 304.2963 -88376.4200 -53466.3120 307.2436 -12675.4800 -393.2157 455537.2358 -24.4090 -28.9304 SMD 88000 -9.86788 -13.6922 5.2744 0 0 -53.9438 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 88000 -11729.1 -29.9143 -271.408 -29.9143 -11655.9 -179.516 -271.868 -168.194 -13191.1 GPRESSURE: 88000 632.168 -118.714 -102.427 23.439 730.651 32.3183 24.9299 -23.164 -1176.86 PRESSAVG: 88000 700.134 15.6043 21.0911 15.6043 569.734 -10.5042 17.2515 4.27765 -1293.01 GPRESSAVG: 88000 696.559 22.0348 24.6213 15.8837 572.314 -27.1275 19.8558 10.703 -1290.97 TIMING: 88000 CPU: 2043.09, 0.0230794/step Wall: 2043.09, 0.0230794/step, 37.9015 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88000 6332.6566 12126.1564 5013.8081 234.3558 -113571.6726 1305.0462 0.6285 0.0000 34956.5313 -53602.4898 306.2674 -88559.0211 -53417.6779 306.3578 -12192.0071 61.9861 454984.2506 -7.7145 -7.3667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES SMD 88100 -10.051 -13.3817 5.75702 0 0 -87.5452 PRESSURE: 88100 -11873 99.6632 -283.084 99.6632 -11748.2 -73.12 -284.794 -62.951 -13488.6 GPRESSURE: 88100 408.503 -194.561 -62.9529 -239.214 411.883 120.278 -15.7974 119.982 -1611.37 PRESSAVG: 88100 585.742 -10.6784 -13.592 -10.6784 745.307 -63.0428 -15.2917 -53.1594 -1318.1 GPRESSAVG: 88100 591.838 -9.40044 -16.9774 -18.719 751.978 -53.3716 -10.8945 -64.674 -1320.33 ENERGY: 88100 6214.2693 12090.0002 5050.4615 250.2517 -113610.3161 1090.5933 0.6284 0.0000 35266.4430 -53647.6687 308.9826 -88914.1117 -53452.9846 306.6710 -12369.9347 -263.6605 454881.8463 4.3174 7.8272 SMD 88200 -10.0209 -12.8126 6.32998 0 0 -127.423 PRESSURE: 88200 -11979.3 243.486 198.876 243.486 -11160.4 -232.09 199.963 -222.839 -13092.5 GPRESSURE: 88200 514.957 76.9473 110.64 66.8125 897.521 -319.538 65.3478 -266.462 -995.311 PRESSAVG: 88200 495.88 -69.6359 -11.2161 -69.6359 589.091 -78.6797 -11.748 -68.7315 -1173.93 GPRESSAVG: 88200 500.197 -68.5354 -10.1974 -70.7374 584.001 -79.7213 -26.7511 -61.5308 -1172.26 ENERGY: 88200 6344.5485 12151.4650 5022.6497 216.3893 -113635.6689 1290.7138 0.7330 0.0000 34963.6646 -53645.5049 306.3299 -88609.1695 -53459.7939 307.5568 -12077.3775 139.0557 453949.2640 -29.6539 -29.3524 LDB: ============= START OF LOAD BALANCING ============== 2092.09 LDB: ============== END OF LOAD BALANCING =============== 2092.09 SMD 88300 -9.83707 -12.5216 5.80995 0 0 -91.3615 PRESSURE: 88300 -11475.4 -98.0524 137.667 -98.0524 -11546.7 -145.244 140.393 -139.301 -13676.6 GPRESSURE: 88300 910.904 56.3374 75.8015 2.29178 501.985 -221.455 28.8497 11.4646 -1459.75 PRESSAVG: 88300 521.101 -104.657 69.282 -104.657 640.849 -83.6768 71.6799 -76.717 -1162.89 GPRESSAVG: 88300 518.817 -108.329 76.9387 -92.083 640.089 -73.9354 84.3978 -67.5444 -1160.17 ENERGY: 88300 6352.6673 12157.5568 5059.3345 232.2570 -113510.1674 1086.2266 1.2319 0.0000 35015.1943 -53605.6988 306.7814 -88620.8931 -53419.4504 306.7192 -12232.8824 -15.6203 454813.9757 -0.3148 -0.4201 LDB: ============= START OF LOAD BALANCING ============== 2094.43 LDB: TIME 2094.43 LOAD: AVG 1.53629 MAX 1.60658 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25662 LDB: TIME 2094.43 LOAD: AVG 1.53629 MAX 1.60658 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25662 LDB: ============== END OF LOAD BALANCING =============== 2094.43 SMD 88400 -9.5125 -12.5122 5.30228 0 0 -56.1584 PRESSURE: 88400 -11684.8 -144.356 -110.57 -144.356 -11047.2 178.795 -108.337 182.203 -13579.8 GPRESSURE: 88400 847.504 -131.692 -35.253 -74.2778 943.687 41.2843 -90.1291 -57.7576 -1306.73 PRESSAVG: 88400 635.685 -63.0493 -30.7917 -63.0493 681.359 -2.31391 -25.6364 2.33043 -1310.04 GPRESSAVG: 88400 638.622 -48.8999 -33.5498 -71.2122 683.658 -8.05971 -24.0111 -7.3766 -1308.56 ENERGY: 88400 6349.0867 12172.5757 5035.8747 252.7730 -113773.7625 1408.9746 0.4637 0.0000 34996.3045 -53557.7095 306.6159 -88554.0140 -53373.3928 306.9926 -12103.9397 161.4882 454707.5271 2.3352 4.5733 SMD 88500 -9.42364 -12.9895 5.2237 0 0 -50.7682 PRESSURE: 88500 -11748.7 -478.713 -26.0819 -478.713 -11466.8 -227.839 -22.3588 -219.279 -13467.9 GPRESSURE: 88500 820.338 -256.044 -76.8635 -255.442 780.302 -280.162 76.1554 -116.697 -1275.88 PRESSAVG: 88500 633.455 -121.262 -84.0639 -121.262 724.225 -89.9267 -81.6252 -87.0692 -1318.74 GPRESSAVG: 88500 630.328 -121.537 -86.6988 -121.309 715.617 -93.9635 -81.1387 -90.6465 -1317.58 ENERGY: 88500 6343.4067 12194.9894 4973.5592 271.1484 -113609.1969 1214.7455 1.3125 0.0000 35002.9979 -53607.0372 306.6745 -88610.0351 -53420.2571 307.2789 -12227.7995 108.2527 455319.7990 12.9795 9.4534 SMD 88600 -9.92329 -13.1142 5.38289 0 0 -61.8979 PRESSURE: 88600 -11528.5 -80.7132 -91.4453 -80.7132 -11581.3 -356.827 -88.4061 -342.643 -12699.3 GPRESSURE: 88600 1010.14 -32.6891 90.0663 51.8291 755.521 -341.644 -33.8206 -112.029 -618.124 PRESSAVG: 88600 610.066 -62.3556 24.4496 -62.3556 628.951 -32.004 25.4007 -22.3068 -1234.06 GPRESSAVG: 88600 606.949 -58.6996 23.4885 -64.3655 640.967 -26.7445 23.4665 -22.5271 -1248.3 ENERGY: 88600 6309.4624 12152.0559 5048.5268 226.0782 -113960.9740 1498.5509 0.8578 0.0000 35012.7072 -53712.7348 306.7596 -88725.4420 -53525.6160 306.9787 -11936.3817 382.5105 454404.4563 1.6515 -0.1291 SMD 88700 -10.1216 -13.4479 5.91463 0 0 -98.9126 PRESSURE: 88700 -12058 -143.48 -247.235 -143.48 -11495.3 368.547 -246.864 382.665 -13409.9 GPRESSURE: 88700 288.851 -159.736 -111.264 -125.175 448.126 175.036 -30.7217 156.998 -1336.52 PRESSAVG: 88700 616.338 -87.8971 -42.3011 -87.8971 626.625 -125.671 -41.6969 -113.161 -1279.09 GPRESSAVG: 88700 616.946 -102.344 -36.0975 -85.4688 615.289 -128.865 -32.3675 -95.4388 -1268.2 ENERGY: 88700 6283.0219 12182.2696 5041.0408 232.6905 -113618.7240 1269.2709 0.4872 0.0000 34941.1544 -53668.7888 306.1327 -88609.9431 -53478.4247 306.8557 -12321.0738 -199.8474 454716.5415 -12.0436 -11.9868 SMD 88800 -10.0633 -13.2383 5.12896 0 0 -44.3941 PRESSURE: 88800 -11879.7 -290.816 -27.8024 -290.816 -11704.2 216.24 -18.7754 220.942 -13732 GPRESSURE: 88800 388.22 -93.6781 -37.8168 -189.815 501.221 129.15 -133.885 202.247 -1426.92 PRESSAVG: 88800 634.035 -17.5444 17.0434 -17.5444 627.311 -15.3835 23.7926 -3.48127 -1278.87 GPRESSAVG: 88800 628.34 -24.5307 14.654 -19.6852 640.058 -11.5521 8.58713 -15.6487 -1280.96 ENERGY: 88800 6294.2370 12213.8332 5051.1371 258.6445 -113544.9054 1059.7148 0.6561 0.0000 34997.5568 -53669.1257 306.6268 -88666.6825 -53488.0787 306.7947 -12438.6250 -179.1596 454414.2221 -5.8425 -4.1888 SMD 88900 -9.51054 -12.7793 5.27566 0 0 -54.6563 PRESSURE: 88900 -11568.6 -393.544 48.2094 -393.544 -11381.3 215.213 55.6312 224.409 -13577.2 GPRESSURE: 88900 794.439 -207.763 95.2936 -251.369 792.716 282.417 55.3859 209.362 -1242.65 PRESSAVG: 88900 643.828 -41.613 69.9745 -41.613 652.402 -28.1682 76.2705 -21.3169 -1234.68 GPRESSAVG: 88900 646.374 -32.2574 59.2061 -33.5984 645.118 -32.0892 73.1179 -23.4011 -1226.67 ENERGY: 88900 6372.1877 12108.5193 5009.9611 247.4917 -113865.1926 1481.8186 0.6670 0.0000 35074.0929 -53570.4544 307.2974 -88644.5473 -53387.8505 307.5277 -12175.6697 114.8346 454623.5128 20.5155 21.6069 SMD 89000 -9.48681 -12.3787 5.58425 0 0 -76.1666 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 89000 -11075.7 61.533 -79.601 61.533 -11314.1 115.674 -74.8494 138.563 -13448 GPRESSURE: 89000 882.79 67.6435 -122.316 285.675 703.928 43.2785 -50.4216 208.528 -1352.36 PRESSAVG: 89000 581.053 -28.6854 -16.8406 -28.6854 652.966 -29.8385 -13.6479 -17.0575 -1272.99 GPRESSAVG: 89000 582.1 -22.4732 -10.0658 -39.8125 644.997 -30.4765 -7.08857 -15.8149 -1279.78 TIMING: 89000 CPU: 2066.37, 0.0232733/step Wall: 2066.37, 0.0232733/step, 38.2135 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 89000 6277.0419 12237.5298 4984.9244 249.5029 -113765.7871 1446.2007 1.6028 0.0000 35019.3096 -53549.6749 306.8174 -88568.9845 -53363.3175 307.9141 -11945.9222 78.1209 454550.3991 -12.9891 -17.5616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES SMD 89100 -9.35235 -12.216 5.87499 0 0 -96.4362 PRESSURE: 89100 -11168.2 152.07 72.0043 152.07 -11655.9 -500.52 79.0519 -483.749 -13054.1 GPRESSURE: 89100 857.074 222.138 1.83327 -69.373 562.93 -249.58 -69.3477 -317.901 -1101.66 PRESSAVG: 89100 481.56 -121.225 94.9631 -121.225 619.951 -151.125 101.074 -129.414 -1153.63 GPRESSAVG: 89100 483.495 -125.609 96.6669 -124.022 626.309 -149.212 97.6898 -128.147 -1160.8 ENERGY: 89100 6294.2516 12045.5098 5029.7317 246.7814 -113224.0461 1159.6354 1.4913 0.0000 34872.5129 -53574.1320 305.5313 -88446.6449 -53397.2179 306.8977 -11959.3997 106.1133 455369.5464 -17.3742 -16.9975 SMD 89200 -9.29512 -12.3252 5.60129 0 0 -77.4892 PRESSURE: 89200 -11540.5 -404.356 10.4048 -404.356 -11409.5 -328.959 17.8535 -318.708 -12921.9 GPRESSURE: 89200 476.89 -438.063 -48.0929 -328.608 741.379 -198.974 -111.444 -178.049 -1204.64 PRESSAVG: 89200 512.152 -93.1668 95.9301 -93.1668 626.738 -162.007 103.526 -146.137 -1124.77 GPRESSAVG: 89200 515.353 -103.844 100.595 -79.6591 631.375 -160.763 96.5634 -136.7 -1118.79 ENERGY: 89200 6314.3220 12166.4869 5052.8329 241.1442 -113455.4719 1309.5816 0.6521 0.0000 34872.8813 -53497.5708 305.5345 -88370.4521 -53308.4775 306.6837 -11957.3082 4.5429 454784.2010 4.7067 9.3116 SMD 89300 -9.50571 -12.8175 5.59519 0 0 -77.1348 PRESSURE: 89300 -11522.8 37.5196 22.5577 37.5196 -11598.7 -335.228 18.3452 -319.946 -13156.7 GPRESSURE: 89300 589.222 -112.924 -78.6994 -172.536 902.955 -192.449 40.59 -55.2894 -1077.14 PRESSAVG: 89300 595.816 -53.9796 -2.51272 -53.9796 691.515 -257.51 -0.586935 -244.749 -1281.02 GPRESSAVG: 89300 598.865 -39.2322 -5.47136 -65.7599 689.796 -261.113 6.4181 -247.962 -1279.65 ENERGY: 89300 6286.9805 12280.4088 5059.3859 236.4964 -113540.9770 1278.9108 0.5037 0.0000 34937.6128 -53460.6781 306.1016 -88398.2909 -53281.1035 307.2685 -12092.7186 138.3466 455046.7871 2.1030 3.0023 SMD 89400 -9.53769 -12.7512 5.4859 0 0 -69.6112 PRESSURE: 89400 -11759.2 -121.428 217.929 -121.428 -11785.3 -99.3142 225.568 -89.3846 -13317.1 GPRESSURE: 89400 573.523 -137.71 270.784 -30.6236 799.276 -185.924 3.28116 -170.584 -1085.21 PRESSAVG: 89400 452.741 -123.252 76.8815 -123.252 640.641 -136.839 78.203 -124.92 -1093.01 GPRESSAVG: 89400 449.595 -130.536 62.7535 -111.143 642.139 -143.64 80.2889 -132.518 -1093.58 ENERGY: 89400 6291.8337 12150.7956 5052.7449 247.3254 -113627.8963 1334.8553 0.7523 0.0000 35118.1428 -53431.4462 307.6833 -88549.5890 -53249.0840 307.2615 -12287.2041 95.8623 455164.1661 0.1244 -0.6140 SMD 89500 -9.55363 -12.4722 5.31984 0 0 -58.1425 PRESSURE: 89500 -11976.8 -25.2415 291.467 -25.2415 -11840.6 -143.392 300.279 -140.903 -12990.4 GPRESSURE: 89500 250.207 -30.614 -107.922 -48.1482 533.135 -197.593 115.642 -283.982 -883.372 PRESSAVG: 89500 414.082 -13.7574 63.7429 -13.7574 742.111 -175.159 72.3193 -168.615 -1139.62 GPRESSAVG: 89500 415.887 -4.00942 73.4049 -21.231 743.063 -168.298 69.5094 -171.689 -1142.97 ENERGY: 89500 6350.7697 12349.3271 5062.1485 235.4027 -113543.8996 1315.1881 0.7075 0.0000 34872.4347 -53357.9214 305.5306 -88230.3561 -53183.5294 307.4023 -12269.2677 -33.3436 455679.1351 5.5260 5.3258 SMD 89600 -9.68458 -12.816 5.38074 0 0 -62.4437 PRESSURE: 89600 -12305.9 50.2529 510.641 50.2529 -11487 -410.374 518.41 -397.268 -13364.5 GPRESSURE: 89600 393.33 -103.276 197.435 -91.2034 735.092 -506.575 198.849 -438.892 -1405.83 PRESSAVG: 89600 464.615 -4.97641 149.335 -4.97641 617.238 -187.988 157.835 -180.911 -1087.64 GPRESSAVG: 89600 471.41 -18.4404 146.703 2.28071 612.632 -180.303 167.109 -175.727 -1093.1 ENERGY: 89600 6393.0488 12113.5757 5048.8082 236.6365 -113495.6590 1239.4742 0.8785 0.0000 35096.3407 -53366.8964 307.4923 -88463.2371 -53188.7071 307.7302 -12385.8156 -92.4685 456274.7802 -1.9296 -3.0200 SMD 89700 -9.92214 -13.1539 5.34815 0 0 -60.2489 PRESSURE: 89700 -12514.7 17.1877 198.231 17.1877 -11941.8 -470.264 204.724 -452.608 -13512.7 GPRESSURE: 89700 28.5103 -23.2358 -106.136 -33.1608 369.347 -520.567 23.2883 -429.041 -1429.62 PRESSAVG: 89700 490.491 136.929 63.7046 136.929 611.12 -222.981 71.4153 -207.428 -1092.37 GPRESSAVG: 89700 481.864 141.27 67.8728 140.806 621.465 -225.516 61.6578 -214.429 -1086.77 ENERGY: 89700 6318.8539 12192.8686 5083.9579 250.9905 -113586.8038 1305.2042 1.4321 0.0000 35060.5282 -53372.9683 307.1785 -88433.4965 -53197.7052 308.1515 -12656.3666 -343.9197 455337.1611 3.0793 5.5189 SMD 89800 -10.0325 -13.1887 5.28063 0 0 -55.6267 PRESSURE: 89800 -11830.3 -7.03604 112.54 -7.03604 -11336 -458.471 113.393 -436.279 -13229.6 GPRESSURE: 89800 599.827 125.658 250.411 -82.3569 822.342 -277.818 90.0123 -228.29 -1166.1 PRESSAVG: 89800 604.734 -40.6607 123.861 -40.6607 653.219 -161.864 124.993 -143.014 -1267.37 GPRESSAVG: 89800 597.525 -36.2668 125.148 -55.2115 652.926 -164.022 133.067 -128.533 -1265.01 ENERGY: 89800 6325.2638 12102.0400 5101.9700 259.6430 -113618.5917 1459.9797 1.4725 0.0000 35037.9637 -53330.2591 306.9808 -88368.2227 -53146.6852 307.5343 -12131.9313 85.3549 455681.4994 -3.1396 -4.8515 SMD 89900 -10.1378 -13.1732 5.67064 0 0 -82.7938 PRESSURE: 89900 -12095 -197.596 280.349 -197.596 -11482.6 -473.299 281.969 -435.479 -13665.9 GPRESSURE: 89900 177.642 167.572 264.809 -51.9511 930.833 -333.937 119.199 -477.379 -1522.77 PRESSAVG: 89900 545.54 -6.95116 105.428 -6.95116 697.974 -117.801 105.723 -88.1412 -1213.37 GPRESSAVG: 89900 542.933 -12.0867 101.218 0.213696 696.236 -115.928 104.194 -96.2874 -1206.68 ENERGY: 89900 6312.3824 12239.9693 5085.6038 251.3764 -113388.6516 1203.9248 2.8429 0.0000 34939.7617 -53352.7902 306.1205 -88292.5519 -53169.9060 307.6543 -12414.5156 -138.0967 456999.3103 10.0484 10.8289 SMDTITLE: TS CURRENT_POSITION FORCE SMD 90000 -10.2921 -13.5317 5.36043 0 0 -61.3101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 90000 -11474.6 -4.48726 207.324 -4.48726 -11774.4 92.7485 209.566 122.85 -13299.5 GPRESSURE: 90000 672.19 213.687 95.4218 -99.7442 366.555 28.7606 240.286 -154.606 -1158.41 PRESSAVG: 90000 486.301 -98.5889 176.876 -98.5889 686.116 -67.9431 180.701 -32.7144 -1238.5 GPRESSAVG: 90000 487.395 -102.58 180.943 -106.153 682.597 -69.9474 176.742 -39.5498 -1241.65 TIMING: 90000 CPU: 2089.61, 0.0232391/step Wall: 2089.61, 0.0232391/step, 38.1508 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 6276.1819 12233.8413 5044.2570 245.9779 -113199.7404 1225.3852 2.1816 0.0000 34895.6973 -53276.2182 305.7344 -88171.9155 -53091.0228 307.2752 -12182.8257 -39.8868 457513.2541 -22.0282 -23.8846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES SMD 90100 -10.0912 -13.3096 5.16888 0 0 -48.0711 PRESSURE: 90100 -12172.6 -167.091 62.0761 -167.091 -11829.2 -304.534 59.6369 -272.05 -13583.5 GPRESSURE: 90100 300.468 -75.2586 57.4792 94.4319 640.943 -207.234 -72.0059 -132.292 -1324.96 PRESSAVG: 90100 681.253 -68.7075 46.4259 -68.7075 667.976 -139.001 45.5846 -108.238 -1294.68 GPRESSAVG: 90100 681.256 -64.664 52.7066 -64.78 666.016 -138.171 48.1821 -106.965 -1296.43 ENERGY: 90100 6273.0608 12190.5088 5140.5757 243.3480 -113356.2275 1167.1390 1.9797 0.0000 35032.1365 -53307.4789 306.9298 -88339.6155 -53118.1638 306.9876 -12528.4472 -127.8492 457037.0697 18.1830 16.9474 SMD 90200 -10.0168 -12.9998 5.48501 0 0 -70.1051 PRESSURE: 90200 -11825.6 -70.6635 244.312 -70.6635 -11904.8 276.261 244.205 305.778 -13263.3 GPRESSURE: 90200 552.297 61.5872 226.198 49.2529 583.59 248.577 -5.15677 20.4706 -930.38 PRESSAVG: 90200 520.585 -43.8218 89.703 -43.8218 691.706 -156.596 89.2339 -127.234 -1146.11 GPRESSAVG: 90200 523.196 -37.0146 83.5151 -40.1042 686.77 -165.257 90.9978 -116.467 -1145.86 ENERGY: 90200 6364.0784 12218.5901 5056.3370 272.9757 -113573.9934 1189.4084 1.8808 0.0000 35170.5084 -53300.2146 308.1421 -88470.7230 -53117.3983 307.9048 -12331.2502 68.5026 455252.7997 22.0601 21.3670 SMD 90300 -10.2077 -13.1179 5.78511 0 0 -91.0252 PRESSURE: 90300 -11017.5 -147.452 -146.171 -147.452 -11933 -103.39 -148.476 -82.5749 -13334.3 GPRESSURE: 90300 713.411 -185.945 -13.7038 -112.466 327.75 -43.0235 10.7914 -93.5613 -1000.52 PRESSAVG: 90300 672.397 42.5633 96.779 42.5633 504.827 -8.36839 96.9699 17.4043 -1129.69 GPRESSAVG: 90300 667.18 30.6716 87.1005 44.0858 512.529 1.66832 102.698 14.0682 -1133.12 ENERGY: 90300 6344.8573 12310.9649 5028.2944 242.3557 -113591.1810 1248.1952 1.2341 0.0000 34996.1196 -53419.1599 306.6142 -88415.2795 -53236.6276 308.6772 -12094.9463 13.5454 455867.1603 15.8433 15.5297 SMD 90400 -10.3156 -13.1223 5.86999 0 0 -96.9919 PRESSURE: 90400 -11459.6 -187.005 -254.457 -187.005 -11715.5 133.653 -253.809 141.781 -12717.5 GPRESSURE: 90400 518.685 -249.915 94.6299 -128.645 386.577 62.1661 53.2236 136.076 -758.527 PRESSAVG: 90400 679.366 -187.999 -80.9514 -187.999 509.8 -63.3763 -80.3386 -50.6478 -1141.21 GPRESSAVG: 90400 677.677 -184.912 -70.7794 -191.335 510.705 -53.9395 -82.5835 -54.9332 -1141.91 ENERGY: 90400 6281.6871 12075.7131 5035.7052 233.7510 -113411.2135 1365.7521 0.4165 0.0000 35055.8765 -53362.3121 307.1378 -88418.1886 -53177.8370 308.2631 -11964.1878 48.9115 455524.4946 15.9847 15.4913 SMD 90500 -9.82193 -13.2178 5.75074 0 0 -88.7758 PRESSURE: 90500 -11595.9 -26.4711 -274.92 -26.4711 -11612.8 93.139 -270.786 102.429 -12910.8 GPRESSURE: 90500 613.674 89.9267 -98.5643 42.4123 651.959 131.049 -308.544 39.8019 -714.582 PRESSAVG: 90500 587.758 -89.1147 -141.327 -89.1147 599.843 -67.5239 -140.948 -60.1635 -1198.57 GPRESSAVG: 90500 607.702 -92.1082 -141.015 -86.8072 593.524 -82.0747 -146.741 -54.1408 -1200.25 ENERGY: 90500 6294.7417 12252.1207 5029.4528 259.2144 -113522.7695 1273.9111 0.3226 0.0000 35121.1292 -53291.8770 307.7095 -88413.0062 -53100.7599 308.0103 -12039.8474 183.6836 454904.7987 -3.6568 0.3238 SMD 90600 -9.42425 -12.9835 5.60736 0 0 -78.8834 PRESSURE: 90600 -11580.5 -87.2691 -17.5758 -87.2691 -11264.4 179.022 -14.2186 190.132 -13478.5 GPRESSURE: 90600 968.411 159.966 -144.252 23.4394 836.622 168.222 54.6692 -12.1545 -1007.8 PRESSAVG: 90600 575.921 -65.8678 -140.909 -65.8678 615.413 -62.1606 -138.749 -51.0914 -1135.99 GPRESSAVG: 90600 564.558 -66.7103 -153.325 -62.3492 618.514 -64.8971 -138.27 -48.6466 -1130.74 ENERGY: 90600 6331.5624 12165.2028 5042.4463 239.9211 -113601.6315 1370.8045 0.3028 0.0000 35220.6447 -53230.7468 308.5814 -88451.3915 -53044.0499 308.2174 -12107.7700 265.7441 455279.4640 18.4471 17.4428 SMD 90700 -9.28213 -12.4568 5.77106 0 0 -90.327 PRESSURE: 90700 -11039.2 -146.916 -64.4721 -146.916 -11319.3 -146.439 -63.1439 -132.923 -13467.1 GPRESSURE: 90700 1131.93 -182.295 -119.942 -108.835 840.36 -211.029 103.031 -113.63 -1331.99 PRESSAVG: 90700 595.967 -58.5926 -16.4369 -58.5926 730.45 8.38968 -13.17 19.7264 -1351.65 GPRESSAVG: 90700 588.274 -53.3346 -13.1924 -61.6813 725.756 11.9891 -23.2731 18.186 -1347.67 ENERGY: 90700 6312.7812 12259.6396 5049.4277 236.7110 -113756.7936 1464.9677 0.5246 0.0000 35227.3290 -53205.4128 308.6399 -88432.7418 -53026.4447 308.7146 -11941.8676 213.4334 455189.5696 -8.4117 -11.2137 SMD 90800 -9.55644 -12.4395 5.61381 0 0 -79.471 PRESSURE: 90800 -11402.3 -15.2765 252.078 -15.2765 -10970.6 -44.43 258.151 -33.3325 -13292.1 GPRESSURE: 90800 944.426 31.4297 173.807 70.9561 1132.17 -52.875 133.823 13.7148 -1311.48 PRESSAVG: 90800 606.282 -57.783 15.3397 -57.783 625.083 -77.1207 19.0118 -63.0724 -1270.48 GPRESSAVG: 90800 612.766 -69.6368 28.4359 -63.1723 625.639 -68.222 25.8132 -69.2304 -1273.19 ENERGY: 90800 6293.7584 12175.4317 5027.6391 228.6544 -113813.2597 1510.8970 0.8707 0.0000 35333.5422 -53242.4663 309.5705 -88576.0085 -53055.9017 309.4994 -11888.3002 255.0399 455127.1546 -13.0377 -11.5942 SMD 90900 -9.68686 -12.7897 5.46126 0 0 -68.9411 PRESSURE: 90900 -11890.5 27.6634 325.788 27.6634 -12038.7 123.567 337.034 134.598 -14043.1 GPRESSURE: 90900 362.998 -126.154 193.038 59.5725 238.704 209.977 203.157 281.795 -2081.27 PRESSAVG: 90900 619.155 -10.8615 31.5989 -10.8615 606.608 -36.2927 40.1688 -23.968 -1241.32 GPRESSAVG: 90900 617.701 -6.86535 14.2493 -14.8873 615.171 -45.2393 50.8714 -15.624 -1242.99 ENERGY: 90900 6369.2570 12060.9516 4995.8980 252.8301 -113294.4902 1047.1072 1.2443 0.0000 35239.7785 -53327.4236 308.7490 -88567.2021 -53136.4095 308.3974 -12657.4224 -493.1887 456159.9453 -5.1872 -3.3711 SMD 91000 -9.63403 -12.6773 4.84996 0 0 -26.5379 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 91000 -11896 63.5274 -84.0031 63.5274 -11670.4 139.202 -72.9865 150.88 -13050.5 GPRESSURE: 91000 357.687 -24.9662 -111.285 190.565 622.829 199.448 27.0273 100.315 -1182.14 PRESSAVG: 91000 637.162 -66.0449 77.6529 -66.0449 525.258 6.19975 90.117 16.0785 -1188.38 GPRESSAVG: 91000 637.147 -55.8065 88.4472 -60.4684 528.554 -0.0132984 75.4289 -2.42086 -1187.98 TIMING: 91000 CPU: 2112.66, 0.0230533/step Wall: 2112.66, 0.0230533/step, 37.8393 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91000 6361.1185 12181.3252 4980.4825 246.5380 -113443.4351 1145.5288 2.2519 0.0000 35146.9000 -53379.2904 307.9353 -88526.1903 -53190.7436 307.3856 -12205.6436 -67.2066 455541.8429 -8.6542 -7.4254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES SMD 91100 -9.40764 -12.4787 5.77967 0 0 -91.2027 PRESSURE: 91100 -12052.3 285.667 58.2388 285.667 -11173.9 -181.051 74.6072 -163.119 -13028.3 GPRESSURE: 91100 562.683 153.18 102.859 191.521 997.433 -104.268 72.5293 13.8518 -1051.61 PRESSAVG: 91100 556.551 -53.3592 11.9689 -53.3592 537.087 -20.8843 25.3019 -6.01917 -1127.69 GPRESSAVG: 91100 557.127 -60.9132 15.2004 -60.3953 526.894 -17.5453 31.6289 7.95111 -1123.13 ENERGY: 91100 6332.9034 12232.0839 5005.7897 246.5117 -113443.2086 1278.7146 3.0218 0.0000 34916.5027 -53427.6808 305.9167 -88344.1835 -53246.8280 307.4044 -12084.8530 169.5023 455441.8095 -11.3500 -13.0350 SMD 91200 -9.46721 -12.2854 5.69837 0 0 -85.6236 PRESSURE: 91200 -11926 -222.98 164.314 -222.98 -11717.1 42.9108 184.162 67.3036 -13135.9 GPRESSURE: 91200 617.733 -287.404 262.735 -168.795 815.598 -103.403 90.0396 186.523 -1109.3 PRESSAVG: 91200 602.327 -22.8685 94.5053 -22.8685 553.568 20.9459 110.82 42.4152 -1234.42 GPRESSAVG: 91200 605.967 -17.9987 103.108 -7.17735 560.597 25.7937 103.708 36.8844 -1234.53 ENERGY: 91200 6386.9703 12157.2451 4989.6618 240.9548 -113798.7310 1383.4919 3.3725 0.0000 35192.8126 -53444.2221 308.3375 -88637.0347 -53266.9476 307.3038 -12259.6635 108.0105 455242.5811 -26.1745 -22.6559 SMD 91300 -9.89729 -11.8113 5.91707 0 0 -100.889 PRESSURE: 91300 -11864.5 41.922 -38.7832 41.922 -11860.6 198.059 -28.8212 220.386 -13125.1 GPRESSURE: 91300 557.529 223.459 46.4669 47.4192 443.516 -41.0725 -148.981 80.4797 -1127.87 PRESSAVG: 91300 627.888 91.066 153.512 91.066 622.308 29.1745 166.572 51.5026 -1216.32 GPRESSAVG: 91300 627.652 90.496 138.443 94.2254 616.49 32.7162 163.825 46.486 -1221.44 ENERGY: 91300 6303.0185 12180.6042 4985.4847 243.2091 -113680.3809 1164.2073 2.2674 0.0000 35334.6160 -53466.9736 309.5799 -88801.5897 -53279.3096 307.9185 -12283.3899 -42.2742 455124.4641 11.2925 7.5677 SMD 91400 -10.2176 -11.8794 6.25447 0 0 -124.4 PRESSURE: 91400 -11974.2 -69.8872 203.106 -69.8872 -11495.9 -284.161 207.588 -258.579 -13897.3 GPRESSURE: 91400 424.265 62.9847 -6.05269 117.991 659.224 -317.805 253.285 -269.933 -1599.62 PRESSAVG: 91400 576.555 29.6228 48.1842 29.6228 592.982 35.0287 55.3195 57.2054 -1163.16 GPRESSAVG: 91400 577.347 24.3022 59.2399 20.7559 590.198 38.0821 67.9155 67.0583 -1158.8 ENERGY: 91400 6316.1227 12340.7334 5040.8425 257.3779 -113677.2002 1161.4769 2.0312 0.0000 35012.6860 -53545.9296 306.7594 -88558.6156 -53363.0248 308.1032 -12455.7694 -172.0419 455648.9962 2.1257 2.9155 SMD 91500 -9.96833 -12.5211 5.90645 0 0 -100.289 PRESSURE: 91500 -11926.2 -340.337 -144.664 -340.337 -11242.5 -15.456 -146.608 11.0714 -13156 GPRESSURE: 91500 442.642 -316.381 -315.98 -344.933 821.245 42.5918 -163.47 -119.166 -1025.52 PRESSAVG: 91500 499.496 -73.3198 103.859 -73.3198 617.672 -59.205 106.708 -32.4786 -1155.03 GPRESSAVG: 91500 501.387 -64.3058 90.838 -79.7411 618.693 -67.9968 103.315 -33.0262 -1150.01 ENERGY: 91500 6367.0596 12256.0290 5020.5898 244.5094 -113905.1929 1452.8362 1.7156 0.0000 35099.8867 -53462.5664 307.5234 -88562.4531 -53276.8936 308.2417 -12108.2082 79.4559 454788.6435 -12.6204 -9.9759 SMD 91600 -9.62435 -12.8684 5.55867 0 0 -76.1958 PRESSURE: 91600 -11781.4 -59.6788 226.506 -59.6788 -11501.6 -7.38986 223.114 15.4045 -13554.2 GPRESSURE: 91600 294.574 22.0071 207.702 -135.195 413.245 44.1763 237.117 10.6542 -1611.56 PRESSAVG: 91600 526.151 -20.688 188.339 -20.688 697.634 46.3532 186.481 68.7642 -1162.13 GPRESSAVG: 91600 526.933 -30.7403 188.698 -18.9426 694.933 52.6073 196.317 73.8808 -1165.3 ENERGY: 91600 6446.1161 12103.5828 4945.1722 248.8926 -113644.6750 1350.8622 1.5233 0.0000 35170.3454 -53378.1803 308.1407 -88548.5258 -53189.9910 308.9157 -12279.0959 -301.2467 455190.1127 20.5512 18.8547 SMD 91700 -9.60631 -12.7616 5.38301 0 0 -64.0603 PRESSURE: 91700 -12324 -28.4818 152.138 -28.4818 -12091.8 36.0265 148.568 59.207 -14441.4 GPRESSURE: 91700 -243.946 -14.1232 68.9555 44.6996 -2.43851 186.972 24.288 -31.2465 -2298.04 PRESSAVG: 91700 552.167 -56.0719 51.6833 -56.0719 686.559 34.9025 49.9144 55.5933 -1220.29 GPRESSAVG: 91700 551.714 -47.3378 48.9148 -51.3346 693.688 31.7968 44.5107 50.8278 -1224.78 ENERGY: 91700 6385.0906 12101.7837 5006.1041 257.1857 -113428.4701 984.0347 1.5623 0.0000 35284.8124 -53407.8966 309.1436 -88692.7090 -53223.1296 308.3436 -12952.3660 -848.1421 455289.6765 6.1444 6.8731 SMD 91800 -9.49846 -12.6277 5.25148 0 0 -54.9914 PRESSURE: 91800 -11264.4 23.3231 165.72 23.3231 -11383.3 -169.959 167.015 -140.413 -13203.2 GPRESSURE: 91800 1102.23 -28.2049 72.2212 101.307 914.932 -40.9573 -39.5759 -62.1163 -804.216 PRESSAVG: 91800 540.749 -167.95 79.4748 -167.95 744.675 -76.8795 78.845 -50.761 -1241.34 GPRESSAVG: 91800 542.065 -166.683 83.8894 -171.41 747.8 -78.6348 75.3266 -45.0145 -1237.76 ENERGY: 91800 6346.6904 12125.2101 4998.4496 249.9366 -113783.7814 1431.1777 2.5889 0.0000 35139.8310 -53489.8970 307.8733 -88629.7280 -53302.7854 308.4673 -11950.3081 404.3146 453920.8739 14.6958 17.3695 SMD 91900 -9.04776 -12.7301 5.21773 0 0 -52.7158 PRESSURE: 91900 -11469.7 -138.738 37.9273 -138.738 -11816.6 -170.002 27.9837 -149.551 -13420.1 GPRESSURE: 91900 763.657 -98.1143 44.4011 -85.3397 628.654 -121.066 106.816 -36.5624 -1124.44 PRESSAVG: 91900 561.679 -39.9495 199.823 -39.9495 576.291 -167.203 195.131 -141.036 -1219.62 GPRESSAVG: 91900 549.935 -46.7624 207.336 -35.7406 572.185 -169.441 192.394 -152.879 -1220.63 ENERGY: 91900 6413.8299 12200.7907 5127.3156 249.5873 -113746.8650 1328.6668 2.4944 0.0000 35001.3921 -53422.7883 306.6604 -88424.1804 -53229.3020 307.6946 -12235.4596 89.2888 454056.4955 -27.2169 -32.8381 SMD 92000 -8.90145 -12.4755 5.16156 0 0 -48.8828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 92000 -11885.8 -403.876 115.632 -403.876 -12411.3 -101.2 109.348 -87.3344 -13530.8 GPRESSURE: 92000 291.262 -122.492 51.0974 -213.195 184.847 -113.766 109.959 15.0742 -1200.97 PRESSAVG: 92000 560.392 -153.807 193.058 -153.807 491.076 -74.9894 186.981 -56.2313 -1121.51 GPRESSAVG: 92000 567.938 -155.14 186.169 -157.945 490.154 -73.2462 192.786 -54.4116 -1118.43 TIMING: 92000 CPU: 2135.8, 0.0231461/step Wall: 2135.8, 0.0231461/step, 37.9853 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92000 6351.8578 12097.6077 5049.0270 242.1293 -113708.9775 1378.9633 1.6619 0.0000 35162.6075 -53425.1231 308.0729 -88587.7306 -53231.8474 308.4278 -12609.2974 -241.6194 454811.0774 -23.3481 -20.1140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES SMD 92100 -9.2573 -11.7781 5.81574 0 0 -94.404 PRESSURE: 92100 -11342.6 -208.074 470.976 -208.074 -11053.4 119.041 462.312 130.294 -13183.4 GPRESSURE: 92100 904.888 -166.841 443.878 -145.704 1152.12 151.065 327.855 -50.1065 -895.7 PRESSAVG: 92100 605.418 -150.535 216.504 -150.535 650.863 -19.9568 209.864 -7.40194 -1126.11 GPRESSAVG: 92100 605.618 -155.119 225.865 -130.556 649.995 -21.5324 206.853 -11.0163 -1135.16 ENERGY: 92100 6435.2004 12290.9618 5037.5876 252.2306 -113873.1254 1339.3732 0.7672 0.0000 35131.3431 -53385.6615 307.7990 -88517.0046 -53195.2989 308.2454 -11859.8112 387.1010 455399.9139 43.3897 40.1502 SMD 92200 -9.52821 -11.9601 6.59207 0 0 -148.412 PRESSURE: 92200 -11562.6 179.42 53.156 179.42 -11673.8 -600.259 53.891 -588.343 -13387.5 GPRESSURE: 92200 619.715 -97.8238 90.1229 -131.297 293.441 -301.652 228.131 -357.314 -1362.94 PRESSAVG: 92200 571.032 -128.823 170.687 -128.823 730.298 -83.8395 169.446 -72.803 -1273.41 GPRESSAVG: 92200 580.269 -124.807 163.237 -145.983 718.523 -77.6264 167.211 -71.4228 -1270.12 ENERGY: 92200 6459.2783 12191.6799 5017.4961 243.7454 -113616.9664 1318.9005 0.6546 0.0000 34997.5675 -53387.6441 306.6269 -88385.2116 -53204.8829 308.3729 -12207.9887 -149.9287 456195.2449 9.3067 9.5557 LDB: ============= START OF LOAD BALANCING ============== 2184.85 LDB: ============== END OF LOAD BALANCING =============== 2184.85 SMD 92300 -9.11759 -11.7178 5.95801 0 0 -104.428 PRESSURE: 92300 -11692.8 -159.258 62.9505 -159.258 -11308.9 -536.281 66.2183 -524.266 -13308.7 GPRESSURE: 92300 777.602 -315.397 -9.14598 -297.09 646.376 -102.346 -41.8591 -239.595 -1350.39 PRESSAVG: 92300 567.924 -17.2007 60.7778 -17.2007 600.142 -72.4017 62.041 -59.9241 -1112.27 GPRESSAVG: 92300 559.88 -6.32368 57.8886 -24.6868 616.993 -71.6189 65.8253 -61.82 -1117.7 ENERGY: 92300 6375.4171 12169.1451 5024.3864 264.2344 -113517.4035 1219.8391 0.6184 0.0000 35082.5376 -53381.2254 307.3714 -88463.7630 -53197.0643 307.5141 -12103.4717 24.5306 455942.9521 18.5989 19.7258 LDB: ============= START OF LOAD BALANCING ============== 2187.15 LDB: TIME 2187.15 LOAD: AVG 1.53875 MAX 1.59612 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25814 LDB: TIME 2187.15 LOAD: AVG 1.53875 MAX 1.59612 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25814 LDB: ============== END OF LOAD BALANCING =============== 2187.16 SMD 92400 -8.62051 -12.0577 5.55233 0 0 -76.3109 PRESSURE: 92400 -11971.7 179.78 -117.752 179.78 -11505.7 -12.9437 -115.481 -3.14851 -13744.5 GPRESSURE: 92400 519.102 187.663 50.3531 271.047 547.943 -25.9318 -146.08 -6.54651 -1484.71 PRESSAVG: 92400 518.515 23.8812 12.5369 23.8812 671.418 -161.657 14.4851 -150.128 -1234.11 GPRESSAVG: 92400 518.863 21.5299 20.1413 35.3824 668.085 -163.379 6.44337 -138.214 -1230.19 ENERGY: 92400 6496.0480 12171.9360 5030.5286 258.6571 -113559.4836 1167.6824 1.1898 0.0000 35133.1372 -53300.3046 307.8147 -88433.4418 -53122.5741 308.9279 -12407.2814 -139.2207 456005.2694 -14.7267 -14.4150 SMD 92500 -8.475 -12.5588 5.66493 0 0 -84.2038 PRESSURE: 92500 -11874.9 -281.786 115.053 -281.786 -11751.8 -158.858 111.77 -144.558 -13763.9 GPRESSURE: 92500 566.549 -338.781 46.7915 -212.981 308.337 -97.3643 173.138 -41.3507 -1283.88 PRESSAVG: 92500 669.624 -110.928 86.0717 -110.928 538.231 -105.521 85.199 -93.8459 -1292.1 GPRESSAVG: 92500 668.994 -112.155 93.1381 -117.836 533.49 -106.118 94.0277 -110.259 -1301.81 ENERGY: 92500 6365.8323 12078.8725 4996.8600 237.8091 -113522.8674 1230.6027 1.4351 0.0000 35273.0730 -53338.3825 309.0407 -88611.4556 -53143.1238 308.9393 -12463.5264 -136.3311 456005.5897 -28.0811 -33.1074 SMD 92600 -9.14226 -12.8063 5.75904 0 0 -90.8117 PRESSURE: 92600 -11522.6 -111.917 100.883 -111.917 -10507.6 -324.94 103.54 -317.82 -13384.6 GPRESSURE: 92600 754.396 76.4819 189.451 109.754 1182.67 -84.4161 87.58 -127.501 -1166.38 PRESSAVG: 92600 722.276 -18.1365 202.321 -18.1365 630.579 -103.211 203.469 -90.0669 -1286.69 GPRESSAVG: 92600 716.369 -26.3232 189.526 -16.9609 632.464 -98.9883 200.112 -75.7224 -1275.41 ENERGY: 92600 6380.7520 12153.7606 4998.2885 241.4114 -113416.1784 1280.0705 1.6096 0.0000 35082.1797 -53278.1062 307.3682 -88360.2859 -53091.1795 308.0851 -11804.9324 256.8958 456643.2179 22.0535 24.4746 SMD 92700 -9.19404 -12.4649 5.31079 0 0 -59.7375 PRESSURE: 92700 -12076.8 -89.7287 56.4308 -89.7287 -12139.5 -236.63 52.3485 -228.839 -13654 GPRESSURE: 92700 128.274 267.511 288.988 163.953 83.6019 -27.0358 -54.0314 51.9276 -1611.91 PRESSAVG: 92700 633.39 17.1372 120.227 17.1372 590.152 -138.106 123.556 -133.757 -1216.53 GPRESSAVG: 92700 633.901 22.9663 115.63 13.566 591.857 -146.032 120.773 -137.045 -1220.55 ENERGY: 92700 6445.6308 12145.2948 5027.1644 267.9881 -113324.2919 1022.1888 0.9366 0.0000 35190.7500 -53224.3385 308.3195 -88415.0884 -53032.9575 309.1415 -12623.4469 -466.6776 457155.8517 2.3367 1.7373 SMD 92800 -9.30567 -12.4683 5.82956 0 0 -95.8504 PRESSURE: 92800 -11565.2 -127.462 38.9265 -127.462 -11276.9 -318.876 35.7137 -303.164 -13407.8 GPRESSURE: 92800 747.442 21.9171 179.686 -100.886 937.993 -77.9307 -57.932 -128.499 -1168.83 PRESSAVG: 92800 533.862 -0.367809 109.842 -0.367809 513.33 -93.4098 104.286 -81.7023 -1093.14 GPRESSAVG: 92800 534.712 7.68422 114.178 6.41771 508.683 -82.0935 103.286 -89.0891 -1086.65 ENERGY: 92800 6488.0339 12186.8132 5048.4393 242.2045 -113661.4093 1323.8563 1.0438 0.0000 35152.4137 -53218.6047 307.9836 -88371.0184 -53029.0630 308.9148 -12083.3009 172.2015 456072.5713 -15.3161 -14.4196 SMD 92900 -9.37225 -12.292 6.10802 0 0 -115.267 PRESSURE: 92900 -11470 -124.647 73.6078 -124.647 -11330.2 -205.268 76.2729 -186.331 -12581.1 GPRESSURE: 92900 617.681 -36.4575 47.5988 -119.483 426.768 -146.556 -92.4316 -124.575 -866.823 PRESSAVG: 92900 670.366 -31.7307 91.9955 -31.7307 567.25 -32.2255 95.8814 -14.1242 -1201.85 GPRESSAVG: 92900 674.345 -38.6923 90.0749 -33.19 574.762 -38.069 98.5837 -12.6922 -1217.73 ENERGY: 92900 6420.5139 12162.4894 5078.8959 244.7098 -113637.4982 1446.8044 1.2115 0.0000 35062.0213 -53220.8520 307.1916 -88282.8733 -53031.0708 308.0501 -11793.7517 59.2085 456022.5105 11.9220 10.4593 SMD 93000 -9.57588 -12.1307 5.81557 0 0 -95.0177 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 93000 -10975.4 -183.02 -327.814 -183.02 -11056.1 -539.765 -327.18 -524.101 -13015.5 GPRESSURE: 93000 1016.64 -159.471 -338.061 -22.0597 750.503 -433.812 -438.965 -349.849 -1001.45 PRESSAVG: 93000 621.012 49.8547 94.2588 49.8547 507.672 -102.639 96.9724 -83.902 -1183.22 GPRESSAVG: 93000 618.253 49.2225 94.3332 48.6148 507.447 -104.756 104.442 -81.2137 -1170.78 TIMING: 93000 CPU: 2158.98, 0.0231769/step Wall: 2158.98, 0.0231769/step, 38.0294 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93000 6320.7501 12221.2036 5021.7084 265.4120 -113486.3735 1250.7063 2.2806 0.0000 35106.8166 -53297.4959 307.5841 -88404.3124 -53114.8638 308.5467 -11682.3288 255.2318 455864.8634 -18.1770 -15.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES SMD 93100 -9.82415 -12.3157 6.29371 0 0 -128.308 PRESSURE: 93100 -11749.8 -141.105 548.175 -141.105 -11484.2 -9.03156 544.878 14.0185 -13616.6 GPRESSURE: 93100 487.622 20.6049 374.813 -93.0097 907.072 -113.963 177.719 52.0549 -1214.77 PRESSAVG: 93100 633.765 -36.7357 31.3172 -36.7357 514.087 -42.509 29.531 -21.4134 -1161.54 GPRESSAVG: 93100 643.383 -37.9189 38.4146 -33.3123 516.254 -40.9851 30.498 -23.5673 -1155.57 ENERGY: 93100 6404.7945 12259.7637 4947.0598 251.1497 -113683.6314 1365.6412 1.4174 0.0000 35140.5092 -53313.2959 307.8793 -88453.8051 -53130.1221 308.2806 -12283.5200 59.9752 453771.8056 -4.5627 1.3546 SMD 93200 -9.92557 -12.6165 6.33355 0 0 -131.145 PRESSURE: 93200 -11184.2 -81.9647 292.278 -81.9647 -11884 147.474 293.603 177.094 -14124.6 GPRESSURE: 93200 1036.74 -4.00825 113.952 -60.1441 445.973 44.8011 93.2617 -14.7452 -1906.29 PRESSAVG: 93200 680.995 67.4751 130.865 67.4751 600.33 -16.3685 130.793 11.4685 -1218.08 GPRESSAVG: 93200 672.427 62.918 121.841 61.8079 598.127 -10.5672 125.802 6.72786 -1218.65 ENERGY: 93200 6450.1006 12208.3604 4993.9966 256.3172 -113380.2311 1133.1193 2.2501 0.0000 35114.7361 -53221.3508 307.6535 -88336.0870 -53041.7502 308.4533 -12397.5761 -141.1924 455020.6925 21.0812 17.3029 SMD 93300 -9.4835 -12.9496 6.15792 0 0 -119.012 PRESSURE: 93300 -11722.4 -43.2208 -13.3224 -43.2208 -11245.5 157.371 -12.5327 176.138 -13575.8 GPRESSURE: 93300 817.633 28.001 -62.5069 190.215 913.205 191.236 -246.771 148.136 -1354.69 PRESSAVG: 93300 608.049 -38.9115 113.29 -38.9115 560.21 -16.7547 114.573 5.37015 -1179.19 GPRESSAVG: 93300 617.913 -19.116 125.046 -44.2173 556.338 -18.6483 107.874 15.9429 -1186.84 ENERGY: 93300 6231.7272 12203.3670 5009.0601 259.7362 -113441.6041 1239.9133 1.5396 0.0000 35155.3580 -53340.9027 308.0094 -88496.2607 -53154.0000 307.9718 -12181.2440 125.3824 454771.0588 -3.6428 -4.1951 SMD 93400 -9.39348 -12.8754 5.63219 0 0 -82.5546 PRESSURE: 93400 -11778.7 -28.2986 288.131 -28.2986 -11763.6 14.5038 287.661 27.3556 -13502.4 GPRESSURE: 93400 695.507 -81.5197 -19.6123 -26.0326 516.133 33.5896 -116.935 188.446 -1118.6 PRESSAVG: 93400 722.312 -126.337 68.3553 -126.337 520.065 15.9744 67.9965 32.4481 -1184.15 GPRESSAVG: 93400 723.827 -146.591 59.4883 -118.687 513.439 16.1671 78.0247 25.0815 -1174.31 ENERGY: 93400 6286.0862 12096.3624 5068.3136 251.7073 -113562.5961 1268.6418 1.4748 0.0000 35238.1434 -53351.8667 308.7347 -88590.0101 -53165.9694 308.1484 -12348.2240 31.0125 454695.9768 19.4104 20.9838 SMD 93500 -9.31541 -12.6113 5.57908 0 0 -78.934 PRESSURE: 93500 -11507.2 214.012 106.33 214.012 -11453 -9.76518 111.255 11.7019 -13141.8 GPRESSURE: 93500 1018.09 -12.6707 -55.9356 -85.1183 886.677 111.201 64.0669 66.2546 -946.469 PRESSAVG: 93500 632.285 -51.5284 116.19 -51.5284 540.974 -12.1634 120.771 4.28127 -1182.87 GPRESSAVG: 93500 627.509 -42.4489 122.363 -63.569 541.71 -18.44 108.005 20.2493 -1189.42 ENERGY: 93500 6369.4764 12268.0871 5018.1012 253.3207 -113692.7691 1317.6727 3.1745 0.0000 35028.1031 -53434.8334 306.8945 -88462.9364 -53254.2390 307.9123 -12034.0128 319.4344 454339.1360 -3.2031 -6.7331 SMD 93600 -9.08826 -12.6615 5.99187 0 0 -107.683 PRESSURE: 93600 -11610.3 -173.511 289.963 -173.511 -11779.9 95.5288 291.376 125.5 -13798.1 GPRESSURE: 93600 594.487 -122.799 226.634 -177.579 382.751 78.9934 183.42 -37.2362 -1416.67 PRESSAVG: 93600 622.715 -58.0042 120.773 -58.0042 508.828 5.81951 126.455 30.0998 -1213.05 GPRESSAVG: 93600 617.772 -53.721 109.134 -44.5988 514.357 7.35757 134.737 11.1107 -1217.51 ENERGY: 93600 6345.5013 12261.0007 5044.7292 252.2278 -113351.0415 1080.6192 3.2374 0.0000 34932.7623 -53430.9636 306.0591 -88363.7260 -53245.3766 307.7667 -12396.1095 -146.4769 455980.1522 -27.1684 -28.4588 SMD 93700 -8.93049 -12.6225 6.30989 0 0 -129.849 PRESSURE: 93700 -11518.6 -29.8354 231.077 -29.8354 -11674.9 -246.068 228.413 -213.836 -13207.7 GPRESSURE: 93700 638.063 69.5732 95.7552 -62.8097 602.393 -157.376 60.3366 11.3088 -880.544 PRESSAVG: 93700 636.127 -63.8881 112.338 -63.8881 620.845 -73.8966 113.264 -43.2541 -1218.55 GPRESSAVG: 93700 637.032 -71.5018 119.262 -67.2756 620.65 -73.6696 113.746 -37.657 -1209.84 ENERGY: 93700 6361.1059 12160.1063 5013.5940 270.2160 -113582.3085 1356.1866 2.9553 0.0000 34909.1815 -53508.9628 305.8525 -88418.1443 -53325.3054 307.7662 -12133.7543 119.9706 455231.2643 12.8084 15.9464 SMD 93800 -9.24433 -12.4773 6.30305 0 0 -129.443 PRESSURE: 93800 -11750 -316.686 465.865 -316.686 -11875.6 218.304 465.692 246.296 -13197.3 GPRESSURE: 93800 567.354 -304.98 219.964 -202.036 478.658 -7.2869 285.225 121.86 -1134.44 PRESSAVG: 93800 632.051 2.54065 134.779 2.54065 580.76 -32.3269 132.626 -3.23504 -1238.32 GPRESSAVG: 93800 644.779 1.30864 135.63 -6.04977 574.205 -26.0865 141.598 -8.7305 -1243.78 ENERGY: 93800 6359.4971 12195.9540 5001.1511 257.6384 -113475.4761 1202.7504 1.5547 0.0000 34983.1213 -53473.8091 306.5004 -88456.9303 -53287.0679 307.0731 -12274.3036 -29.4776 455334.2077 -8.5042 -8.2652 SMD 93900 -9.55299 -12.6922 6.00833 0 0 -109.035 PRESSURE: 93900 -11373 191.441 133.797 191.441 -11780.9 422.204 143.21 448.064 -13104.5 GPRESSURE: 93900 1056.9 55.8185 -35.1971 71.6329 662.369 182.247 -120.651 458.836 -1097.28 PRESSAVG: 93900 666.758 -73.366 171.956 -73.366 511.343 -63.999 177.873 -36.8727 -1197.1 GPRESSAVG: 93900 646.317 -70.2165 174.939 -71.8251 519.724 -74.9771 164.853 -35.0494 -1192.1 ENERGY: 93900 6316.1993 12197.5031 5022.8910 248.2967 -113778.0826 1363.9164 1.9290 0.0000 35165.8172 -53461.5300 308.1010 -88627.3471 -53274.6103 307.1655 -12086.1369 207.3278 454766.3275 -6.3340 -8.6868 SMD 94000 -9.65995 -12.8064 5.61606 0 0 -81.8503 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 94000 -12318.5 -64.2346 301.531 -64.2346 -12211 -61.333 309.889 -37.4103 -13869 GPRESSURE: 94000 149.88 -92.6124 310.595 -139.614 172.944 14.2801 -20.3484 6.34215 -1745.25 PRESSAVG: 94000 583.915 -27.0381 166.85 -27.0381 541.683 -51.6405 176.903 -26.2855 -1143.28 GPRESSAVG: 94000 591.556 -25.8505 171.77 -26.6169 546.736 -45.5448 170.247 -19.6813 -1147.74 TIMING: 94000 CPU: 2182.21, 0.0232245/step Wall: 2182.21, 0.0232245/step, 38.101 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94000 6361.7759 12181.0665 5025.2952 264.7042 -113666.9489 1122.3579 1.5944 0.0000 35231.5557 -53478.5992 308.6770 -88710.1548 -53299.0740 308.6312 -12799.4783 -474.1431 454183.3625 -5.8928 -3.1510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES SMD 94100 -9.58246 -12.9727 5.83199 0 0 -96.9224 PRESSURE: 94100 -12026 -98.7276 174.04 -98.7276 -12052.1 -300.605 172.222 -270.924 -13764.8 GPRESSURE: 94100 302.602 -81.4587 38.2774 -181.211 394.898 -338.133 -26.8207 -120.306 -1648.58 PRESSAVG: 94100 549.921 -47.5281 161.103 -47.5281 519.522 -132.252 166.58 -102.962 -1105.17 GPRESSAVG: 94100 550.076 -52.2119 157.553 -52.8269 508.248 -129.951 163.368 -106.522 -1101.44 ENERGY: 94100 6327.4947 12235.6493 5067.3024 265.2958 -113799.1751 1393.4499 1.9756 0.0000 35088.0373 -53419.9703 307.4196 -88508.0075 -53237.8894 308.8295 -12614.3178 -317.0259 454007.5878 -11.9088 -14.3710 SMD 94200 -9.91499 -12.7611 5.72148 0 0 -89.3139 PRESSURE: 94200 -11391.2 121.449 382.81 121.449 -12393.1 -26.6439 379.961 -11.2105 -14154.4 GPRESSURE: 94200 594.487 169.939 333.602 351.822 158.46 -61.6412 147.343 133.472 -1711.74 PRESSAVG: 94200 628.482 50.2009 42.1376 50.2009 551.718 -195.347 38.6391 -170.808 -1208.22 GPRESSAVG: 94200 626.341 49.1649 36.5491 64.0276 556.843 -192.117 54.7812 -171.416 -1210.92 ENERGY: 94200 6324.7340 12175.6000 4999.5721 260.9561 -113493.2637 1159.3923 1.2047 0.0000 35115.7207 -53456.0839 307.6621 -88571.8045 -53261.3069 308.7294 -12646.2453 -319.5975 454145.7847 -9.3412 -9.2436 SMD 94300 -10.4507 -12.6861 5.37784 0 0 -65.5076 PRESSURE: 94300 -11215 -15.953 120.318 -15.953 -12153.9 -5.34505 118.126 7.72281 -13620.8 GPRESSURE: 94300 715.516 1.76378 76.9832 -45.4251 555.182 45.8331 -79.5073 -15.9392 -1284.36 PRESSAVG: 94300 671.341 -9.54544 134.171 -9.54544 504.08 -127.202 133.453 -116.828 -1130.22 GPRESSAVG: 94300 681.411 3.99 146.351 -16.801 502.608 -123.813 120.291 -118.321 -1136.08 ENERGY: 94300 6407.7637 12023.1963 4978.2758 256.4101 -113641.3805 1304.4422 2.3431 0.0000 35214.7882 -53454.1611 308.5301 -88668.9493 -53263.4050 308.3184 -12329.9278 -4.5534 454786.6644 15.0681 15.9811 SMD 94400 -10.2733 -12.9316 5.05495 0 0 -43.1433 PRESSURE: 94400 -11003.2 147.989 201.879 147.989 -11707.2 269.77 195.302 289.201 -12604.2 GPRESSURE: 94400 1244.85 96.0668 81.4401 51.193 1047.19 43.9108 28.7932 85.4645 -748.568 PRESSAVG: 94400 720.85 44.2336 174.038 44.2336 507.843 -81.6672 168.652 -63.8294 -1266.19 GPRESSAVG: 94400 709.53 36.0656 156.285 49.9125 504.893 -86.6152 173.136 -50.3633 -1260.12 ENERGY: 94400 6281.1498 12113.7968 4989.9857 233.4406 -113635.9208 1356.0340 2.3939 0.0000 35208.3186 -53450.8013 308.4734 -88659.1199 -53269.6590 307.9407 -11771.5171 514.4884 454669.7869 -12.5004 -15.2330 SMD 94500 -10.141 -13.5088 5.36389 0 0 -64.6771 PRESSURE: 94500 -12526.5 273.776 -70.3217 273.776 -12077.2 -159.751 -78.213 -135.294 -13458.2 GPRESSURE: 94500 61.9108 217.999 -105.519 127.323 44.2201 -29.242 -190.607 -52.428 -1367.93 PRESSAVG: 94500 664.727 41.7047 68.9862 41.7047 437.622 19.8368 60.581 39.8421 -1074.74 GPRESSAVG: 94500 674.121 38.9871 88.8218 41.4758 434.667 18.2081 63.9867 39.7378 -1079.55 ENERGY: 94500 6328.2551 12128.8449 5017.0587 239.3610 -113319.0065 1052.6496 1.9032 0.0000 35026.2576 -53524.6765 306.8783 -88550.9341 -53334.1111 307.9401 -12687.2905 -420.5987 455060.9718 9.2027 9.7470 SMD 94600 -9.55219 -13.1391 5.68049 0 0 -86.7438 PRESSURE: 94600 -11294.3 233.519 229.14 233.519 -11278.8 -199.94 223.802 -184.183 -12787.8 GPRESSURE: 94600 994.325 122.831 18.6899 44.8707 593.75 -31.7882 128.806 19.5079 -856.524 PRESSAVG: 94600 715.892 96.4433 102.557 96.4433 346.136 -16.1341 98.9117 5.57362 -1078.64 GPRESSAVG: 94600 708.179 95.2116 98.6826 99.1876 347.773 -8.62633 89.9904 -1.69835 -1073.68 ENERGY: 94600 6329.2266 12121.2457 5043.5791 246.1169 -113616.5462 1216.5342 0.6854 0.0000 35177.5461 -53481.6123 308.2038 -88659.1584 -53299.1279 306.8566 -11786.9492 243.8501 456009.6676 -5.5365 -5.9098 SMD 94700 -9.84386 -12.3566 5.70908 0 0 -88.7994 PRESSURE: 94700 -11361.6 635.139 -177.762 635.139 -11176.7 36.2646 -184.127 54.1582 -12890.7 GPRESSURE: 94700 1000.95 427.415 -118.903 446.194 994.019 160.496 -161.794 -47.5408 -960.423 PRESSAVG: 94700 616.049 53.9954 90.6403 53.9954 406.855 -74.3338 86.2543 -57.4366 -1110.13 GPRESSAVG: 94700 624.372 45.109 84.8626 54.3597 409.042 -74.6935 102.353 -58.8388 -1113.14 ENERGY: 94700 6351.8659 12233.2838 5014.2731 251.2758 -113890.0594 1502.0180 0.8774 0.0000 35164.9038 -53371.5615 308.0930 -88536.4654 -53192.3178 307.6007 -11809.6252 344.8498 454960.8964 -29.0767 -26.5739 SMD 94800 -10.3229 -12.3181 5.69018 0 0 -87.5557 PRESSURE: 94800 -11527.4 -158.464 246.533 -158.464 -11213.3 7.51431 239.451 17.1508 -13745 GPRESSURE: 94800 664.781 -157.908 117.797 -279.517 712.643 4.51668 11.8044 71.6126 -1352.48 PRESSAVG: 94800 625.013 -62.329 74.3527 -62.329 510.887 56.0516 68.6647 70.0672 -1197.62 GPRESSAVG: 94800 624.244 -53.5762 77.6985 -65.334 520.755 49.4539 50.6189 66.3658 -1201.2 ENERGY: 94800 6352.4958 12191.7420 5020.7058 243.3716 -113349.7202 1129.1012 0.4408 0.0000 35132.7605 -53279.1026 307.8114 -88411.8630 -53099.0076 307.6818 -12161.8735 8.3158 455844.0897 -20.5747 -18.7344 SMD 94900 -10.4678 -12.5939 5.50876 0 0 -75.0208 PRESSURE: 94900 -11502.8 -285.164 219.8 -285.164 -11484.4 13.1108 207.629 29.915 -13391.5 GPRESSURE: 94900 660.57 -374.192 44.623 -32.1425 491.429 -93.3197 178.764 248.438 -1304.86 PRESSAVG: 94900 576.439 -83.0388 17.087 -83.0388 601.423 71.2803 8.97513 84.0833 -1199.28 GPRESSAVG: 94900 574.457 -78.697 10.2679 -77.1904 597.814 71.7061 18.9489 86.6142 -1190.96 ENERGY: 94900 6392.5030 12190.6347 5016.8816 253.0258 -113485.1285 1233.0908 1.1111 0.0000 35235.6471 -53162.2344 308.7128 -88397.8815 -52986.1107 308.7010 -12126.2129 -50.9550 456119.1828 -7.1375 -6.2289 SMD 95000 -10.1698 -13.2127 5.28866 0 0 -59.7975 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 95000 -12238.1 45.5894 -420.894 45.5894 -12426.8 322.793 -435.165 345.754 -13866.2 GPRESSURE: 95000 259.728 25.7237 -351.143 -70.0199 59.025 189.363 -301.45 340.847 -1623.69 PRESSAVG: 95000 537.977 -69.2022 1.48838 -69.2022 482.084 92.8851 -12.4507 113.787 -1122.25 GPRESSAVG: 95000 537.466 -71.5159 9.24141 -84.2034 482.461 84.1448 -8.65844 114.156 -1128.72 TIMING: 95000 CPU: 2205.47, 0.0232615/step Wall: 2205.47, 0.0232615/step, 38.1554 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95000 6417.2506 12300.8407 5040.8655 247.4854 -113196.2048 1088.1732 1.9168 0.0000 34976.1278 -53123.5448 306.4391 -88099.6726 -52946.2690 308.8467 -12843.6908 -434.9774 456898.1289 -34.0634 -36.2648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES SMD 95100 -10.5402 -13.1478 5.80311 0 0 -95.6105 PRESSURE: 95100 -11789.6 -2.27266 87.1624 -2.27266 -11771.5 -4.07228 78.7093 13.1467 -13336.7 GPRESSURE: 95100 610.947 -148.15 -21.559 -216.648 581.279 -131.317 19.4906 -5.23327 -1171.08 PRESSAVG: 95100 593.789 -133.227 -49.2867 -133.227 563.722 16.1088 -59.252 36.1481 -1206.76 GPRESSAVG: 95100 591.68 -133.087 -52.2556 -126.814 555.403 27.0932 -59.9707 40.0474 -1205.76 ENERGY: 95100 6306.4792 12258.8109 5112.0360 254.2777 -113193.6396 1073.1788 1.3163 0.0000 35041.0721 -53146.4686 307.0081 -88187.5407 -52958.9498 308.4625 -12299.2595 7.0478 456138.3646 -16.4168 -19.5575 SMD 95200 -10.7851 -12.6831 5.98737 0 0 -108.482 PRESSURE: 95200 -12163.2 181.239 -75.124 181.239 -11644.5 -116.17 -89.8269 -99.542 -13444.1 GPRESSURE: 95200 -55.3601 -110.752 -51.4992 -15.409 306.031 -132.19 -126.215 -203.916 -1226.72 PRESSAVG: 95200 474.981 -106.415 -24.4114 -106.415 654.886 65.7917 -34.1657 84.7671 -1167.91 GPRESSAVG: 95200 473.69 -113.14 -26.4266 -104.069 651.069 67.2754 -32.0677 85.9872 -1164.03 ENERGY: 95200 6472.7409 12167.1992 5056.1786 246.6946 -113388.2505 1045.6716 1.7268 0.0000 35140.6010 -53257.4378 307.8801 -88398.0388 -53069.3140 307.9850 -12417.2760 -325.3492 455555.3705 -12.6818 -13.0903 SMD 95300 -10.3222 -12.9187 5.78973 0 0 -94.8201 PRESSURE: 95300 -12145.1 261.998 188.798 261.998 -11517.5 23.1767 175.409 49.8006 -13075 GPRESSURE: 95300 187.024 123.961 98.1776 18.6739 465.522 -58.0938 16.5405 160.777 -1259.12 PRESSAVG: 95300 470.853 -56.055 112.104 -56.055 606.519 25.3113 95.9244 43.2584 -1111.32 GPRESSAVG: 95300 465.199 -40.5436 116.633 -58.8093 618.279 19.2054 87.0924 35.817 -1121.43 ENERGY: 95300 6388.7310 12196.0962 5070.4416 249.0221 -113095.9700 939.8147 2.8117 0.0000 34989.5926 -53259.4601 306.5570 -88249.0527 -53072.3665 307.6812 -12245.8556 -202.1900 455612.9338 -11.3144 -12.6518 SMD 95400 -9.83316 -13.4595 5.2966 0 0 -60.6271 PRESSURE: 95400 -11413 -215.857 159.217 -215.857 -11216.4 -135.484 145.978 -104.75 -12977.9 GPRESSURE: 95400 685.499 -5.41305 219.572 -129.871 684.157 -153.78 46.9368 -8.67314 -1096.66 PRESSAVG: 95400 515.359 -27.1622 41.5694 -27.1622 573.032 -53.763 27.9211 -25.0891 -1082.9 GPRESSAVG: 95400 519.923 -25.4485 44.2893 -27.0245 575.799 -48.0109 30.1567 -24.7265 -1080.99 ENERGY: 95400 6343.9779 12360.2803 5008.0291 251.2192 -113593.7139 1183.2829 2.9610 0.0000 35137.5512 -53306.4123 307.8534 -88443.9636 -53118.1351 308.6625 -11869.0885 90.9971 455183.2037 1.8318 4.9113 SMD 95500 -10.2436 -13.6457 5.01426 0 0 -41.0803 PRESSURE: 95500 -12135.6 99.929 192.641 99.929 -11365.4 61.7711 187.957 85.8917 -13444.7 GPRESSURE: 95500 126.073 -239.677 389.578 13.0515 490.147 77.5473 -45.6745 322.73 -1676.38 PRESSAVG: 95500 611.75 -38.0245 48.8707 -38.0245 668.236 3.54424 39.6707 28.9596 -1266.95 GPRESSAVG: 95500 616.28 -52.4443 36.3127 -35.7831 665.549 -6.38399 33.4391 36.5585 -1264.53 ENERGY: 95500 6364.4969 12320.9714 5076.1401 261.4957 -113161.5652 972.3268 1.5768 0.0000 35040.4381 -53124.1195 307.0025 -88164.5576 -52929.0920 308.7236 -12315.2125 -353.3865 455833.0015 4.3455 5.7662 SMD 95600 -10.0204 -13.6703 5.53032 0 0 -77.0053 PRESSURE: 95600 -11998.7 51.9202 -49.1306 51.9202 -11230.8 -163.965 -47.6551 -149.007 -13347.2 GPRESSURE: 95600 550.926 -201.289 -95.1814 -44.6623 980.49 -157.66 80.2986 -323.936 -1135.9 PRESSAVG: 95600 552.062 -26.1693 96.4914 -26.1693 677.817 -56.8711 94.0181 -35.9337 -1239.54 GPRESSAVG: 95600 554.814 -21.8693 92.7308 -21.7025 675.644 -47.7593 105.387 -39.6674 -1226.74 ENERGY: 95600 6443.9050 12214.6777 5057.9080 247.7567 -113562.7944 1285.9690 0.5312 0.0000 35131.8916 -53180.1551 307.8038 -88312.0467 -52992.3386 309.2011 -12192.2310 131.8379 455441.0015 -3.2186 1.2402 SMD 95700 -10.1165 -13.3696 5.69811 0 0 -88.7326 PRESSURE: 95700 -12284.6 -194.193 177.144 -194.193 -12124 232.451 177.166 247.08 -13665.3 GPRESSURE: 95700 -253.428 -55.8332 208.987 -109.648 -87.3783 165.422 128.017 199.897 -1681.9 PRESSAVG: 95700 648.702 4.25984 57.5731 4.25984 565.883 18.1168 58.2221 32.2067 -1149.35 GPRESSAVG: 95700 646.547 5.33686 64.565 4.83933 566.786 18.3203 48.0965 40.2839 -1155.69 ENERGY: 95700 6388.2810 12228.6041 5046.5413 251.4375 -113116.1677 860.4218 0.3922 0.0000 35110.6600 -53229.8298 307.6178 -88340.4898 -53037.1876 307.6925 -12691.2803 -674.2355 456916.9734 21.7463 19.2158 SMD 95800 -10.3882 -12.9264 5.67755 0 0 -87.3736 PRESSURE: 95800 -11754.4 -357.735 -76.0032 -357.735 -11486.8 -241.994 -74.3519 -224.839 -13376.5 GPRESSURE: 95800 864.247 -144.719 28.9576 -34.9277 900.033 -38.9961 98.9194 -56.727 -1285.92 PRESSAVG: 95800 645.871 -96.6274 33.867 -96.6274 463.862 59.4414 33.9138 75.1425 -1167.35 GPRESSAVG: 95800 639.887 -92.891 39.9673 -97.7011 466.45 62.1108 45.2347 70.0819 -1159.82 ENERGY: 95800 6423.3050 12285.1254 5079.9202 284.2294 -113342.3780 1153.2409 1.3253 0.0000 34850.1134 -53265.1184 305.3350 -88115.2318 -53082.7806 307.4197 -12205.9234 159.4549 455570.2089 -19.2049 -17.8280 SMD 95900 -9.90454 -12.8086 5.59487 0 0 -81.698 PRESSURE: 95900 -11772 -336.856 423.427 -336.856 -11607.3 -166.915 431.726 -157.854 -13582.7 GPRESSURE: 95900 796.764 -271.125 318.421 -280.931 789.448 90.0553 348.098 72.2627 -1482.36 PRESSAVG: 95900 722.406 -154.028 101.454 -154.028 544.2 -14.6177 106.505 -1.5926 -1174.68 GPRESSAVG: 95900 723.467 -158.124 107.695 -145.531 537.42 -17.4369 92.8442 -4.56006 -1175.71 ENERGY: 95900 6378.5566 12240.9963 5032.4082 269.3184 -113502.2551 1240.6456 1.3651 0.0000 35229.9064 -53109.0585 308.6625 -88338.9648 -52922.6436 308.4098 -12320.6614 34.6159 454888.9346 30.6428 28.3929 SMD 96000 -9.52641 -12.6769 5.50355 0 0 -75.423 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 96000 -11597.8 -248.754 -27.3506 -248.754 -12110 -295.236 -26.6011 -298.991 -13200.7 GPRESSURE: 96000 480.176 -202.556 95.2817 -294.045 235.479 -133.139 -229.468 -182.852 -1277.35 PRESSAVG: 96000 665.767 -152.175 50.4952 -152.175 594.149 -19.0238 54.785 -16.1604 -1227.04 GPRESSAVG: 96000 660.148 -153.549 41.0331 -151.969 593.505 -14.1357 65.1042 -25.7778 -1235.75 TIMING: 96000 CPU: 2228.61, 0.0231401/step Wall: 2228.61, 0.0231401/step, 37.9498 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 6374.5196 12334.1159 5099.8594 277.7866 -113055.2136 822.4280 0.8587 0.0000 35064.3060 -53081.3393 307.2116 -88145.6453 -52898.5384 308.1940 -12302.8408 -187.2328 456298.4633 10.9587 5.9663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES SMD 96100 -10.0293 -12.4426 5.38058 0 0 -66.9483 PRESSURE: 96100 -11610.4 -23.5243 155.893 -23.5243 -11348.2 -37.2546 150.14 -43.9162 -13508.8 GPRESSURE: 96100 562.935 -241.025 74.9145 -167.94 596.794 17.2927 199.202 -156.203 -1177.83 PRESSAVG: 96100 706.1 -76.4823 18.327 -76.4823 566.194 -18.362 16.9696 -24.1947 -1186.76 GPRESSAVG: 96100 709.784 -71.8346 23.5943 -91.007 562.554 -21.264 18.7834 -12.4494 -1190.33 ENERGY: 96100 6453.8895 12285.8597 5002.4216 243.9158 -113233.3906 924.3183 1.2474 0.0000 35250.8609 -53070.8774 308.8461 -88321.7384 -52889.4908 308.9276 -12155.7966 -6.0352 455393.7816 28.5102 27.3373 SMD 96200 -10.4142 -12.9955 5.47612 0 0 -73.656 PRESSURE: 96200 -12090.8 60.6026 309.689 60.6026 -11462.2 21.6222 305.399 24.4142 -14070.4 GPRESSURE: 96200 204.752 13.3907 353.52 -140.217 574.231 -207.48 233.517 -106.938 -1549.36 PRESSAVG: 96200 612.762 -36.1759 -4.5369 -36.1759 664.45 -34.1155 -9.4454 -38.106 -1273.34 GPRESSAVG: 96200 620.602 -24.69 -9.90731 -40.722 671.882 -38.4143 -16.5299 -30.9629 -1269.99 ENERGY: 96200 6460.4900 12164.5398 5058.2375 240.9025 -113425.8761 1136.2044 0.9649 0.0000 35259.5789 -53104.9582 308.9225 -88364.5371 -52915.8386 308.7866 -12541.1055 -256.7941 455448.1164 1.2905 7.4990 LDB: ============= START OF LOAD BALANCING ============== 2277.62 LDB: ============== END OF LOAD BALANCING =============== 2277.62 SMD 96300 -10.3798 -13.5482 5.50207 0 0 -75.5288 PRESSURE: 96300 -12045.1 -61.5558 251.944 -61.5558 -11799.5 -57.907 244.119 -51.2941 -13570.3 GPRESSURE: 96300 197.116 -206.254 246.029 -20.5915 239.281 72.648 -4.05497 61.9922 -1437.27 PRESSAVG: 96300 609.826 -75.549 -15.4309 -75.549 676.846 -116.297 -21.204 -111.181 -1303.26 GPRESSAVG: 96300 599.725 -75.4229 -8.403 -70.8197 675.301 -113.955 -19.8108 -120.068 -1301.67 ENERGY: 96300 6502.4064 12229.1944 5020.7091 245.8518 -113367.0897 1045.4592 0.6129 0.0000 35209.3189 -53113.5370 308.4822 -88322.8559 -52930.6960 309.0547 -12471.6429 -333.6245 455526.0548 -5.5283 -8.8824 LDB: ============= START OF LOAD BALANCING ============== 2279.95 LDB: TIME 2279.95 LOAD: AVG 1.54386 MAX 1.58684 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26182 LDB: TIME 2279.95 LOAD: AVG 1.54386 MAX 1.58684 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26182 LDB: ============== END OF LOAD BALANCING =============== 2279.95 SMD 96400 -10.3548 -12.9196 5.27568 0 0 -59.8688 PRESSURE: 96400 -11622.4 -287.292 -287.289 -287.292 -12285.3 87.6584 -297.854 103.508 -13549.1 GPRESSURE: 96400 787.768 -107.001 -244.678 -324.82 296.461 73.1952 -187.133 41.789 -1498.82 PRESSAVG: 96400 700.971 -30.1912 16.5912 -30.1912 667.471 73.4034 5.63885 83.9048 -1206.81 GPRESSAVG: 96400 702.677 -38.8372 17.0715 -33.5951 667.519 73.0731 11.8515 86.6138 -1211.84 ENERGY: 96400 6493.3069 12214.5435 5088.9203 255.9845 -113404.1608 1076.6579 1.0951 0.0000 35107.3331 -53166.3196 307.5886 -88273.6527 -52981.8200 308.9992 -12485.5935 -138.1970 454381.1395 53.8777 52.7862 SMD 96500 -10.5002 -12.7311 5.36932 0 0 -66.4441 PRESSURE: 96500 -11796.3 121.82 -322.996 121.82 -11627 -137.751 -327.593 -124.269 -13586.8 GPRESSURE: 96500 636.989 104.729 -63.19 53.7101 404.172 -137.504 -127.93 -177.013 -1605.73 PRESSAVG: 96500 657.818 -62.72 -62.266 -62.72 544.025 -44.5559 -70.17 -29.1927 -1245.5 GPRESSAVG: 96500 653.518 -70.8575 -58.7158 -58.387 548.893 -44.0124 -63.5867 -25.1852 -1243.74 ENERGY: 96500 6350.2773 12246.1096 4996.2748 246.5003 -113436.6980 1089.3713 0.8856 0.0000 35339.2374 -53168.0416 309.6204 -88507.2790 -52968.9925 309.1597 -12336.6690 -188.1907 454327.1744 -14.5539 -13.7755 SMD 96600 -10.4656 -12.9894 5.48258 0 0 -74.3831 PRESSURE: 96600 -11290.3 -22.8353 161.624 -22.8353 -11639.7 82.5341 159.289 93.9481 -12952.1 GPRESSURE: 96600 833.553 34.3865 125.407 4.48618 453.889 1.46476 70.9682 141.382 -1050.22 PRESSAVG: 96600 678.882 87.7165 -39.7071 87.7165 585.111 -33.4615 -44.9061 -19.0588 -1170.71 GPRESSAVG: 96600 686.998 98.7113 -42.4904 93.0455 573.627 -32.6192 -60.4789 -36.843 -1176.8 ENERGY: 96600 6370.2402 12298.8738 5047.1847 250.5557 -113156.5705 1051.7228 0.7071 0.0000 35039.0628 -53098.2235 306.9905 -88137.2863 -52908.9987 308.5955 -11960.7048 79.0739 455226.9722 31.0954 27.9434 SMD 96700 -10.1042 -12.9007 5.23062 0 0 -56.9464 PRESSURE: 96700 -11546.7 255.821 -145.061 255.821 -11014.6 254.773 -155.356 269.079 -12817.3 GPRESSURE: 96700 719.16 279.691 -140.43 26.513 995.769 160.229 293.883 321.794 -838.787 PRESSAVG: 96700 558.575 96.1269 -0.280138 96.1269 497.007 76.4458 -3.87131 87.2997 -1070.7 GPRESSAVG: 96700 551.141 87.0884 -6.1382 90.0212 501.373 66.9357 11.0942 102.891 -1067.25 ENERGY: 96700 6342.6682 12100.2033 5017.1443 252.9123 -113490.5671 1295.2225 1.1009 0.0000 35327.1783 -53154.1373 309.5148 -88481.3157 -52966.1169 309.2069 -11792.8627 292.0475 454495.5699 -5.0391 -4.9108 SMD 96800 -9.67085 -12.83 4.91161 0 0 -34.8516 PRESSURE: 96800 -11532.9 165.628 48.8835 165.628 -11794.4 103.683 31.2217 122.785 -13281 GPRESSURE: 96800 660.437 121.392 100.57 175.607 300.275 50.9842 44.949 -5.42376 -1469.45 PRESSAVG: 96800 600.717 -33.5624 93.5398 -33.5624 427.068 99.338 82.5449 115.881 -1078.35 GPRESSAVG: 96800 611.269 -38.642 98.6477 -35.7398 431.985 117.704 75.3442 112.769 -1082.61 ENERGY: 96800 6398.3835 12240.2222 5006.6787 255.8599 -113296.4883 938.6951 2.2281 0.0000 35321.0897 -53133.3312 309.4614 -88454.4209 -52944.8686 308.7735 -12202.7606 -169.5808 455071.5390 -16.8543 -13.1176 SMD 96900 -10.2249 -12.5109 5.45087 0 0 -72.3883 PRESSURE: 96900 -12012 -23.0002 -165.557 -23.0002 -11421.6 234.969 -179.881 267.421 -13210.6 GPRESSURE: 96900 352.815 -239.947 -182.484 -0.465038 597.793 105.11 -93.3934 5.24418 -1078.67 PRESSAVG: 96900 527.493 84.8376 31.2498 84.8376 598.233 103.649 12.6028 131.422 -1117.86 GPRESSAVG: 96900 522.011 90.7682 34.0362 78.7999 596.837 90.1933 16.1531 124.846 -1114.53 ENERGY: 96900 6367.7805 12164.3006 5020.6837 233.3729 -113320.3718 1041.1875 2.9321 0.0000 35382.3792 -53107.7352 309.9984 -88490.1144 -52917.0729 309.3477 -12214.7087 -42.6884 455306.6528 2.6210 1.4392 SMD 97000 -10.3573 -12.6644 6.03064 0 0 -112.739 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 97000 -11835.1 210.575 191.585 210.575 -11639.1 203.944 179.817 234.487 -13557.2 GPRESSURE: 97000 501.858 72.0956 -46.3692 133.067 436.061 6.87133 -166.066 154.236 -1179.25 PRESSAVG: 97000 507.94 43.3907 158.372 43.3907 574.954 -60.4778 146.29 -29.97 -1087.03 GPRESSAVG: 97000 510.066 48.1806 145.73 55.8522 578.865 -58.6359 137.982 -32.4316 -1081.68 TIMING: 97000 CPU: 2251.8, 0.0231892/step Wall: 2251.8, 0.0231892/step, 38.0239 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97000 6382.0433 12258.4518 5030.3782 252.0008 -113590.9439 1316.6450 2.1521 0.0000 35179.8329 -53169.4397 308.2238 -88349.2727 -52976.3534 308.5306 -12343.7907 -80.4439 455544.9703 -1.3775 2.4181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES SMD 97100 -9.71588 -12.7452 5.65305 0 0 -86.5745 PRESSURE: 97100 -11430.1 114.779 300.507 114.779 -11518.3 -347.609 300.2 -325.507 -13451.6 GPRESSURE: 97100 837.877 17.3838 196.064 19.6234 441.293 -188.627 215.057 -294.473 -1201.16 PRESSAVG: 97100 655.873 -31.3199 44.7609 -31.3199 579.181 -34.1231 39.5089 -4.345 -1193.99 GPRESSAVG: 97100 651.2 -33.8083 52.4718 -28.4083 580.311 -32.9679 37.2653 -0.595474 -1191.11 ENERGY: 97100 6298.4179 12164.1276 5018.7780 246.7963 -113410.0276 1098.9110 1.0995 0.0000 35302.5299 -53279.3674 309.2988 -88581.8973 -53088.6263 309.1428 -12133.3399 26.0035 456164.9239 13.6873 13.4662 SMD 97200 -9.43397 -12.4683 4.97845 0 0 -39.773 PRESSURE: 97200 -12190.7 121.551 91.7247 121.551 -11708.2 72.9464 96.1206 87.3801 -13659 GPRESSURE: 97200 341.332 283.961 -51.078 -73.0432 608.748 52.3502 6.0784 86.5246 -1478.5 PRESSAVG: 97200 582.584 23.2923 89.4209 23.2923 561.311 141.559 91.5635 158.191 -1178.56 GPRESSAVG: 97200 590.263 20.9289 95.6205 15.2814 563.209 137.484 91.2765 162.736 -1193.79 ENERGY: 97200 6501.4346 12243.0138 5019.3659 253.8095 -113730.9031 1370.1970 1.0582 0.0000 35003.2194 -53338.8045 306.6764 -88342.0239 -53153.2011 308.3151 -12519.3328 -176.1410 455670.2592 -11.5538 -13.4406 SMD 97300 -9.27526 -12.1979 4.93801 0 0 -37.0327 PRESSURE: 97300 -11049.2 66.3831 105.289 66.3831 -11528.9 353.243 112.614 350.714 -13310.3 GPRESSURE: 97300 1210.97 118.025 -192.394 -121.09 691.568 155.779 -131.669 214.149 -1036 PRESSAVG: 97300 728.202 40.2202 36.474 40.2202 502.486 128.473 42.9463 133.501 -1320.73 GPRESSAVG: 97300 717.702 34.3596 24.9826 42.0514 500.936 138.095 43.42 134.799 -1312.47 ENERGY: 97300 6459.3180 12307.2803 5060.9941 248.5475 -113680.0651 1382.6584 0.7262 0.0000 34841.6963 -53378.8445 305.2613 -88220.5408 -53199.0707 307.3172 -11962.8054 288.8467 454847.6244 -30.0155 -31.2777 SMD 97400 -9.2684 -12.43 5.057 0 0 -45.3701 PRESSURE: 97400 -11953.8 -112.977 71.2633 -112.977 -12168.6 148.142 67.8465 146.864 -13290.9 GPRESSURE: 97400 329.289 -109.698 -148.125 -116.263 215.964 -12.9294 -64.6565 169.1 -1272.83 PRESSAVG: 97400 616.315 28.6424 20.7606 28.6424 612.11 70.5664 22.2533 67.3237 -1224.69 GPRESSAVG: 97400 619.83 32.1848 27.0961 36.6381 610.832 65.2324 23.1226 55.4363 -1218.65 ENERGY: 97400 6416.0837 12271.7979 5008.5242 238.1890 -113621.4910 1254.6457 0.6045 0.0000 35034.0247 -53397.6214 306.9463 -88431.6460 -53212.3048 307.9597 -12471.1132 -242.5256 455084.5739 1.2435 4.0025 SMD 97500 -9.6521 -12.4446 5.07593 0 0 -46.7542 PRESSURE: 97500 -11636.1 19.7675 67.5536 19.7675 -12083.4 283.226 66.8516 285.629 -13886.7 GPRESSURE: 97500 704.788 101.785 39.774 -38.7333 326.878 229.514 -13.4201 207.736 -1390.41 PRESSAVG: 97500 690.369 18.9786 133.548 18.9786 523.934 77.5542 132.525 81.1884 -1184.31 GPRESSAVG: 97500 693.743 18.9896 141.768 16.3402 521.495 88.7833 135.199 87.176 -1181.42 ENERGY: 97500 6329.8092 12163.3101 5002.0845 248.8744 -113670.1013 1341.3361 1.4332 0.0000 35159.7332 -53423.5205 308.0477 -88583.2537 -53238.7096 307.6210 -12535.3836 -119.5806 454863.0067 9.9970 11.2731 SMD 97600 -9.76754 -12.2167 4.9003 0 0 -34.6216 PRESSURE: 97600 -11734.5 -196.53 203.533 -196.53 -11828.3 382.951 201.914 384.477 -13323 GPRESSURE: 97600 684.624 -63.1565 16.2221 -131.886 571.017 251.442 235.303 201.137 -1140.39 PRESSAVG: 97600 595.858 -46.6746 95.8561 -46.6746 448.787 164.978 94.2218 167.715 -1104.89 GPRESSAVG: 97600 597.374 -34.3689 89.089 -48.0202 442.94 160.458 90.2115 166.301 -1111.01 ENERGY: 97600 6295.8804 12405.4332 4961.4706 262.1679 -113762.6128 1203.8185 0.6152 0.0000 35086.2468 -53546.9803 307.4039 -88633.2271 -53363.4730 307.9759 -12295.2523 38.4184 454982.9057 -20.0822 -23.5663 SMD 97700 -9.84616 -12.3211 5.65049 0 0 -86.8132 PRESSURE: 97700 -11945.5 -158.471 -178.212 -158.471 -11638.5 -65.2313 -179.566 -70.5969 -12835.4 GPRESSURE: 97700 524.347 54.9804 28.9888 -175.448 865.858 -164.077 -181.806 73.5782 -777.816 PRESSAVG: 97700 550.979 24.6622 114.349 24.6622 614.048 198.074 114.137 197.602 -1273.54 GPRESSAVG: 97700 550.953 18.7977 98.3745 24.5041 615.944 189.679 122.697 200.34 -1272.16 ENERGY: 97700 6295.9687 12209.6204 5013.1127 251.1889 -113728.3800 1392.6039 0.4231 0.0000 35160.7676 -53404.6947 308.0568 -88565.4623 -53220.1232 308.1398 -12139.7896 204.1296 455020.0058 -36.1701 -35.0877 SMD 97800 -9.6884 -12.2556 5.60539 0 0 -83.749 PRESSURE: 97800 -11699.3 132.804 75.5089 132.804 -11542 -1.80043 71.6255 0.59847 -13512.1 GPRESSURE: 97800 689.872 63.9042 140.39 34.204 506.759 35.2826 -3.16526 20.4476 -1274.83 PRESSAVG: 97800 592.227 -30.429 -8.12659 -30.429 644.036 87.1291 -10.4419 90.0276 -1205.19 GPRESSAVG: 97800 590.879 -33.1883 4.9856 -36.77 639.404 80.4886 -13.8886 96.1843 -1203.22 ENERGY: 97800 6335.3382 12137.9611 5020.0728 259.0362 -113687.1736 1436.1285 0.4385 0.0000 35071.1423 -53427.0561 307.2715 -88498.1984 -53233.9294 308.0986 -12251.1121 -26.0656 454993.2511 10.3586 9.0195 SMD 97900 -9.1652 -11.9948 4.98211 0 0 -40.5139 PRESSURE: 97900 -11379.8 -45.6239 0.759349 -45.6239 -11538 -100.527 -5.53233 -96.631 -12865.7 GPRESSURE: 97900 894.972 -37.3986 41.0804 -76.3076 728.377 -90.4975 3.562 21.346 -706.527 PRESSAVG: 97900 565.344 48.4643 110.325 48.4643 527.683 189.104 105.103 192.457 -1102.9 GPRESSAVG: 97900 563.121 46.133 108.459 55.064 520.392 190.838 106.562 183.969 -1101.97 ENERGY: 97900 6344.5841 12307.5312 5013.4455 249.3888 -113767.0072 1325.0285 0.5793 0.0000 35091.9717 -53434.4780 307.4540 -88526.4497 -53249.7339 308.6522 -11927.8196 305.6071 455231.6678 -3.2896 -6.1512 SMD 98000 -9.28209 -12.2716 4.74647 0 0 -24.2115 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 98000 -11723.1 -269.817 226.138 -269.817 -11825.2 46.3235 213.973 57.1266 -13783.6 GPRESSURE: 98000 287.594 38.6897 158.865 -281.149 312.101 -114.386 151.051 69.4888 -1550.07 PRESSAVG: 98000 616.943 -19.3849 174.486 -19.3849 520.493 144.939 166.26 153.561 -1121.02 GPRESSAVG: 98000 619.188 -11.6254 171.164 -12.93 532.7 155.411 159.928 147.534 -1127.36 TIMING: 98000 CPU: 2274.97, 0.0231688/step Wall: 2274.97, 0.0231688/step, 37.984 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98000 6429.0997 12193.1912 4995.2003 250.0675 -113663.5525 1208.6643 0.7623 0.0000 35098.4937 -53488.0734 307.5112 -88586.5672 -53308.0116 308.3435 -12443.9655 -316.7919 454671.6201 5.4717 8.1763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES SMD 98100 -9.25254 -12.6535 5.41949 0 0 -71.0413 PRESSURE: 98100 -11725.1 79.2388 -10.7513 79.2388 -11030.3 324.439 -25.5105 344.718 -13187.3 GPRESSURE: 98100 769.401 129.56 20.8421 257.466 702.971 167.651 -70.2777 165.59 -847.034 PRESSAVG: 98100 644.271 48.5228 96.4186 48.5228 558.896 220.011 80.4725 231.516 -1162.08 GPRESSAVG: 98100 649.654 43.0288 93.3561 38.6089 563.188 214.524 87.356 239.596 -1159.68 ENERGY: 98100 6352.7647 12197.5937 5012.8196 242.3323 -114006.9229 1444.6811 1.4714 0.0000 35302.4006 -53452.8596 309.2977 -88755.2602 -53269.9104 308.0841 -11980.9091 208.4458 454047.8200 13.6959 17.7195 SMD 98200 -9.49319 -12.466 5.50883 0 0 -77.3183 PRESSURE: 98200 -11501.2 -330.669 173.487 -330.669 -10983.4 136.624 164.947 151.806 -13089.7 GPRESSURE: 98200 1026.83 -90.0049 -80.6402 28.468 1083.04 121.673 11.8822 31.3499 -739.679 PRESSAVG: 98200 582.59 -25.9587 12.7542 -25.9587 596.816 92.4575 4.09854 108.129 -1118.81 GPRESSAVG: 98200 584.751 -23.631 19.2783 -20.3377 596.74 84.1914 3.47307 115.166 -1117.78 ENERGY: 98200 6339.8844 12095.0892 5014.3657 244.0071 -113760.8110 1394.7295 0.8140 0.0000 35145.8976 -53526.0235 307.9265 -88671.9211 -53332.2340 308.1317 -11858.1009 456.7316 453584.9988 20.1975 21.2380 SMD 98300 -9.38242 -12.7513 5.21009 0 0 -56.6316 PRESSURE: 98300 -12243.4 -121.052 143.34 -121.052 -11726.2 364.836 141.461 376.675 -13717.3 GPRESSURE: 98300 150.305 33.3449 7.56154 -12.5916 371.438 228.663 46.9879 252.842 -1277.87 PRESSAVG: 98300 462.11 0.470699 101.488 0.470699 540.998 146.706 94.9905 160.835 -1055.36 GPRESSAVG: 98300 455.679 6.39792 102.788 -8.99388 539.169 159.844 90.778 155.025 -1047.18 ENERGY: 98300 6390.6370 12159.3428 4972.4898 229.8143 -113697.2848 1210.8164 0.6731 0.0000 35278.5732 -53454.9384 309.0889 -88733.5115 -53266.1857 308.0158 -12562.2787 -252.0405 454833.4037 -17.4175 -17.4430 SMD 98400 -9.75581 -12.678 5.29711 0 0 -62.7475 PRESSURE: 98400 -11727.6 -100.651 -296.635 -100.651 -11841.6 306.888 -304.18 315.268 -13382.9 GPRESSURE: 98400 810.619 -100.95 -90.0667 -147.917 579.88 193.962 -172.757 341.132 -1221.31 PRESSAVG: 98400 652.175 -0.961426 17.1249 -0.961426 658.239 122.085 11.3946 133.722 -1231.09 GPRESSAVG: 98400 647.76 -15.8592 19.8693 2.73902 668.566 114.637 16.3905 137.875 -1238.9 ENERGY: 98400 6345.7935 12181.7696 4980.9828 250.9989 -113992.4238 1520.4234 1.9411 0.0000 35286.6691 -53423.8452 309.1598 -88710.5144 -53237.0517 308.7460 -12317.3567 56.3947 454036.7884 26.4413 25.8074 SMD 98500 -9.92538 -12.9678 5.53924 0 0 -79.6398 PRESSURE: 98500 -11718.1 159.883 12.7047 159.883 -11196.9 194.523 4.1803 196.205 -13933.5 GPRESSURE: 98500 693.318 38.1045 -73.0459 160.607 699.339 100.075 84.7035 88.3859 -1535.97 PRESSAVG: 98500 590.51 -64.1325 7.67164 -64.1325 721.691 94.8472 0.995221 100.146 -1332.83 GPRESSAVG: 98500 595.28 -59.5104 -6.66449 -62.5274 701.145 100.598 1.86387 101.537 -1330.3 ENERGY: 98500 6337.0842 12267.9554 5023.7032 262.8782 -113668.3577 1262.8862 2.2254 0.0000 35111.3246 -53400.3005 307.6236 -88511.6252 -53215.5676 309.4866 -12282.8561 -47.7716 455032.8963 -6.8745 -11.2925 SMD 98600 -10.1895 -13.0652 5.18799 0 0 -55.3047 PRESSURE: 98600 -10955.4 196.67 255.474 196.67 -11122.6 24.2961 253.677 26.3384 -13252.1 GPRESSURE: 98600 1121.51 104.441 150.155 233.13 857.054 44.4749 302.482 114.684 -761.972 PRESSAVG: 98600 609.143 -22.5116 178.028 -22.5116 752.608 31.6921 172.223 33.3004 -1266.44 GPRESSAVG: 98600 609.559 -29.6553 189.695 -16.3151 762.001 33.8539 175.86 36.2223 -1269 ENERGY: 98600 6359.2854 12140.7153 5025.3262 248.5152 -113853.8384 1418.5205 1.9440 0.0000 35271.1975 -53388.3343 309.0243 -88659.5318 -53199.2743 308.0332 -11776.7247 405.5318 454917.3037 31.7701 34.1882 SMD 98700 -10.221 -13.0257 5.07882 0 0 -47.7888 PRESSURE: 98700 -12412.5 -223.448 -85.685 -223.448 -11396.8 266.803 -86.4365 276.152 -13138.9 GPRESSURE: 98700 -68.1121 -101.624 -108.312 -196.436 384.164 317.269 75.1856 313.999 -1268.7 PRESSAVG: 98700 442.295 -91.1144 78.0202 -91.1144 717.197 84.5725 75.2641 89.1101 -1136.93 GPRESSAVG: 98700 441.361 -78.5713 83.0828 -93.8952 720.483 87.2211 65.6494 80.3117 -1137.38 ENERGY: 98700 6444.8467 12130.9949 5050.7429 236.3654 -113486.8468 1178.5002 1.2238 0.0000 35033.4651 -53410.7079 306.9414 -88444.1730 -53226.7494 307.7706 -12316.0803 -317.5511 455774.2111 7.5202 8.1550 SMD 98800 -10.2346 -13.0491 5.23683 0 0 -58.8372 PRESSURE: 98800 -11546.6 -43.7891 -380.261 -43.7891 -10934.3 174.872 -381.888 185.966 -12775.1 GPRESSURE: 98800 927.724 -186.517 -182.271 -42.0606 1230.17 -17.7383 -135.459 137.101 -872.011 PRESSAVG: 98800 445.458 -145.245 24.5192 -145.245 722.975 115.586 24.0231 124.876 -1115.22 GPRESSAVG: 98800 447.868 -152.594 24.172 -151.612 727.295 110.087 33.226 127.282 -1119.11 ENERGY: 98800 6276.1227 12303.6734 4988.0848 243.4479 -113586.1121 1331.9627 2.2551 0.0000 35068.4723 -53372.0932 307.2481 -88440.5655 -53195.9151 308.0928 -11752.0074 428.6286 454863.7660 17.7393 18.6832 SMD 98900 -10.2322 -13.5875 5.0088 0 0 -43.0631 PRESSURE: 98900 -12237.7 -258.003 -128.306 -258.003 -12658.8 132.472 -132.502 143.319 -14188.9 GPRESSURE: 98900 46.7306 -214.822 -17.343 -157.836 -290.917 127.904 41.0519 190.102 -1980.79 PRESSAVG: 98900 665.119 -68.5387 -49.5106 -68.5387 629.841 132.745 -52.1321 142.862 -1212.13 GPRESSAVG: 98900 669.86 -68.2361 -46.6634 -66.979 634.216 136.419 -49.9145 141.2 -1214.56 ENERGY: 98900 6410.8993 12067.8619 5017.2389 248.7701 -113243.8996 958.6919 2.2183 0.0000 35127.2738 -53410.9454 307.7633 -88538.2192 -53223.8176 308.4154 -13028.4511 -741.6577 455923.7188 27.6098 29.8382 SMD 99000 -10.4535 -13.4462 5.28829 0 0 -62.5512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 99000 -11581.5 75.9064 144.935 75.9064 -12136.8 -134.38 137.6 -128.308 -13053.8 GPRESSURE: 99000 733.779 82.0452 71.5016 -112.114 236.705 19.0063 227.512 143.546 -857.298 PRESSAVG: 99000 573.045 -1.2442 40.0113 -1.2442 575.568 36.3831 35.1056 43.581 -1205.35 GPRESSAVG: 99000 573.666 0.674174 39.6056 0.609584 567.966 33.3032 23.4481 58.7813 -1199.3 TIMING: 99000 CPU: 2298.11, 0.0231445/step Wall: 2298.11, 0.0231445/step, 37.9376 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99000 6387.9247 12255.3425 5028.4004 220.9072 -113649.5709 1309.5330 0.9836 0.0000 35155.2724 -53291.2071 308.0086 -88446.4795 -53104.3531 308.6411 -12257.3727 37.7285 455163.5417 -18.9127 -19.2234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES SMD 99100 -10.6922 -13.2614 5.26681 0 0 -61.1284 PRESSURE: 99100 -11894.6 396.327 -127.842 396.327 -11429 35.0996 -140.011 42.5888 -12723.4 GPRESSURE: 99100 880.814 244.803 -94.3491 139.796 1190.16 45.8932 -146.651 -45.6902 -516.417 PRESSAVG: 99100 536.621 -82.9764 -75.0063 -82.9764 657.76 111.103 -83.5933 117.686 -1125.04 GPRESSAVG: 99100 533.709 -78.6559 -76.9936 -81.1052 654.782 103.805 -78.7728 95.1797 -1123.82 ENERGY: 99100 6327.5422 12253.8190 5003.2093 241.0361 -113599.3364 1473.9295 2.0681 0.0000 34973.0477 -53324.6845 306.4121 -88297.7322 -53145.2398 307.7704 -12015.6741 518.1861 454935.8061 23.1153 21.5558 SMD 99200 -10.5368 -13.2207 4.78669 0 0 -27.8393 PRESSURE: 99200 -12309 215.989 -82.825 215.989 -11953 0.384092 -91.7589 11.2619 -13864.2 GPRESSURE: 99200 314.98 30.4858 43.5659 239.685 233.306 -36.9605 -128.779 86.3932 -1560.67 PRESSAVG: 99200 600.674 -66.3497 -63.6258 -66.3497 640.215 31.1193 -73.1715 41.17 -1273.54 GPRESSAVG: 99200 594.667 -73.4311 -61.9762 -81.0063 638.198 41.4382 -72.5405 48.8456 -1272.81 ENERGY: 99200 6347.8183 12307.5070 5018.5189 245.2459 -113656.0413 1195.5777 0.9959 0.0000 35157.2752 -53383.1025 308.0262 -88540.3776 -53199.4176 308.4312 -12708.7271 -337.4611 456277.2670 -10.8830 -13.3144 SMD 99300 -10.3942 -13.3602 5.05455 0 0 -46.5194 PRESSURE: 99300 -11191.4 67.9113 -187.469 67.9113 -11509.8 222.379 -206.788 227.061 -13028.7 GPRESSURE: 99300 1144.69 71.8367 -252.843 63.281 365.848 170.676 -317.439 16.1512 -948.213 PRESSAVG: 99300 672.658 -54.9502 -20.9193 -54.9502 534.92 120.271 -35.2725 127.49 -1152.22 GPRESSAVG: 99300 671.96 -48.814 -28.8548 -45.2007 531.396 116.627 -27.2747 133.407 -1156.45 ENERGY: 99300 6318.8687 12248.8126 5046.3207 228.8252 -113547.6645 1252.5920 1.2854 0.0000 35146.3246 -53304.6352 307.9302 -88450.9598 -53116.1367 308.2258 -11909.9561 187.4433 456308.2066 18.4516 15.6340 SMD 99400 -10.3943 -13.086 5.24829 0 0 -60.05 PRESSURE: 99400 -12053.6 -9.87052 84.1339 -9.87052 -11836.5 -109.46 67.1557 -103.173 -12979.5 GPRESSURE: 99400 257.193 -90.9853 147.213 49.021 223.72 -27.2789 17.1168 -26.4383 -1134.23 PRESSAVG: 99400 686.925 -51.305 90.4778 -51.305 357.864 145.515 73.056 151.363 -1028.87 GPRESSAVG: 99400 688.66 -44.9402 90.4452 -61.3223 367.34 143.887 69.0431 144.22 -1036.13 ENERGY: 99400 6437.9393 12250.5325 5078.8816 244.9843 -113363.1533 1169.3985 1.2864 0.0000 34942.7246 -53237.4061 306.1464 -88180.1307 -53053.4702 307.7919 -12289.8557 -217.7714 457726.8234 5.3053 6.6227 SMD 99500 -10.0594 -13.1099 5.26228 0 0 -61.0912 PRESSURE: 99500 -11450.8 -95.8064 -114.486 -95.8064 -11444.5 143.163 -123.526 155.843 -12725.9 GPRESSURE: 99500 810.908 -171.667 -64.1827 35.2399 506.41 75.662 -124.422 1.00137 -651.939 PRESSAVG: 99500 626.164 -75.8524 42.0606 -75.8524 457.78 71.6699 30.1011 84.5467 -1131.34 GPRESSAVG: 99500 620.764 -91.0978 46.4667 -56.8666 458.731 76.7998 23.4162 89.1248 -1123.73 ENERGY: 99500 6446.3157 12219.4786 4982.5923 239.0168 -113266.4509 1267.5975 0.8868 0.0000 34939.3930 -53171.1700 306.1172 -88110.5631 -52995.3003 307.8550 -11873.7421 221.7928 456720.7493 -15.7984 -14.7459 SMD 99600 -10.204 -12.6804 5.43759 0 0 -73.3415 PRESSURE: 99600 -11457.5 -0.460289 7.11533 -0.460289 -10783.1 171.181 -11.1554 185.239 -12930.4 GPRESSURE: 99600 795.598 -62.5069 -194.636 153.233 928.437 85.0445 -67.4048 -5.13073 -850.729 PRESSAVG: 99600 587.929 -64.3583 46.8268 -64.3583 610.988 121.408 35.3202 134.731 -1166.27 GPRESSAVG: 99600 591.087 -56.9317 38.4004 -65.4062 607.921 121.83 40.155 131.897 -1162.37 ENERGY: 99600 6315.8216 12256.4457 4974.9129 254.6871 -113435.3452 1192.3913 1.6994 0.0000 35310.7371 -53128.6501 309.3707 -88439.3872 -52945.7505 308.9613 -11723.6535 291.1018 456863.3832 10.8838 12.2138 SMD 99700 -10.2744 -12.9463 5.54422 0 0 -80.8195 PRESSURE: 99700 -11533.5 -392.878 234.251 -392.878 -12032.5 285.74 218.74 309.61 -13897.5 GPRESSURE: 99700 415.671 -337.539 10.5626 -193.483 316.665 -96.8623 55.5776 -8.65808 -1492.62 PRESSAVG: 99700 628.81 -20.3005 23.88 -20.3005 605.865 47.454 7.20244 66.0308 -1234.1 GPRESSAVG: 99700 629.477 -17.4741 38.8199 -24.7752 608.548 41.4605 2.37379 69.2398 -1231.92 ENERGY: 99700 6384.5850 12237.3619 5053.3967 257.4801 -113616.6461 1287.5548 1.9033 0.0000 35411.0042 -52983.3602 310.2492 -88394.3644 -52792.7756 308.7550 -12487.8125 -253.4273 456506.6114 0.1930 2.0351 SMD 99800 -9.93693 -13.1943 5.29249 0 0 -63.3986 PRESSURE: 99800 -11177.8 -244.779 -35.0881 -244.779 -12384.8 -19.4666 -52.517 -4.62853 -13481.1 GPRESSURE: 99800 821.791 -177.946 -128.326 -237.462 64.8925 -107.039 -222.6 -156.203 -1345.36 PRESSAVG: 99800 730.738 -174 88.2705 -174 516.156 108.67 75.0031 130.82 -1199.91 GPRESSAVG: 99800 733.772 -175.706 83.3974 -180.361 516.523 108.783 92.6903 119.99 -1200.3 ENERGY: 99800 6275.2437 12102.9294 5096.2032 229.0699 -113078.4010 965.7435 1.5257 0.0000 35455.9025 -52951.7829 310.6426 -88407.6854 -52761.2096 309.2780 -12347.8860 -152.8906 456159.9706 15.6604 16.6661 SMD 99900 -9.6605 -13.3231 5.02213 0 0 -44.684 PRESSURE: 99900 -12482.3 -185.826 153.306 -185.826 -11965.6 232.246 142.201 255.622 -13780.6 GPRESSURE: 99900 -71.2101 -232.65 171.498 -140.149 236.599 196.49 62.8936 162.643 -1537.93 PRESSAVG: 99900 680.081 -180.435 82.1852 -180.435 561.893 1.19491 67.2025 17.8682 -1292.8 GPRESSAVG: 99900 679.247 -178.836 77.4012 -174.153 561.296 13.0408 47.2202 29.9419 -1298.26 ENERGY: 99900 6422.0301 12221.4916 5073.8460 251.4246 -113102.9099 940.9213 1.4911 0.0000 35272.4336 -52919.2716 309.0351 -88191.7052 -52730.5915 309.7361 -12742.8518 -457.5147 455947.9831 -16.9437 -19.2391 SMDTITLE: TS CURRENT_POSITION FORCE SMD 100000 -9.72895 -13.0494 5.06816 0 0 -47.9517 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 100000 -12260.1 -140.87 69.0758 -140.87 -11559.1 -168.634 57.8125 -156.051 -13026 GPRESSURE: 100000 378.463 -95.7166 301.399 -21.9023 666.76 -47.7787 223.051 -15.355 -848.932 PRESSAVG: 100000 688.675 -51.4509 65.3176 -51.4509 501.713 36.9408 52.8098 55.5883 -1155.61 GPRESSAVG: 100000 694.383 -47.4121 66.1333 -51.5453 500.889 29.854 58.2965 62.4581 -1165.78 TIMING: 100000 CPU: 2321.32, 0.0232049/step Wall: 2321.32, 0.0232049/step, 38.0303 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 6374.2328 12201.9249 5041.2467 246.2246 -113084.8987 927.2548 0.9035 0.0000 35313.1516 -52979.9599 309.3919 -88293.1114 -52797.7231 309.3770 -12281.7224 65.4307 455600.7931 11.5927 9.8317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES SMD 100100 -9.70597 -13.4089 4.97981 0 0 -41.8828 PRESSURE: 100100 -11909 -9.05229 -206.456 -9.05229 -11873.4 -153.013 -224.107 -143.438 -13412.2 GPRESSURE: 100100 488.321 106.348 -120.692 -86.8488 466.446 -266.563 -125.384 -179.982 -1558.65 PRESSAVG: 100100 687.664 -102.992 34.2986 -102.992 563.252 1.00723 18.6836 15.0847 -1161.55 GPRESSAVG: 100100 677.75 -111.525 41.0631 -87.0767 561.259 -1.62349 17.3385 2.61066 -1152.33 ENERGY: 100100 6450.5446 12286.3899 5067.1643 237.7305 -113469.3359 1151.0872 1.7779 0.0000 35347.6974 -52926.9441 309.6945 -88274.6415 -52743.6878 309.7110 -12398.2019 -201.2931 455510.8785 29.7885 28.8928 SMD 100200 -10.2558 -13.3484 5.63715 0 0 -87.6236 PRESSURE: 100200 -10803.2 310.574 -319.449 310.574 -11722.8 -230.519 -336.824 -209.755 -12742.5 GPRESSURE: 100200 1255.43 142.957 -328.781 11.4397 593.208 -235.226 -189.995 -244.822 -934.885 PRESSAVG: 100200 634.393 -67.735 32.7322 -67.735 485.16 -43.7958 14.7247 -28.7266 -1105.36 GPRESSAVG: 100200 641.256 -63.3728 23.9914 -86.7178 478.853 -43.3841 18.8783 -34.9052 -1105.06 ENERGY: 100200 6412.8926 12244.3634 5036.3312 244.9353 -113497.3195 1336.9404 2.4084 0.0000 35251.6280 -52967.8202 308.8528 -88219.4481 -52780.6901 309.7971 -11756.1610 304.5856 455542.4023 4.7300 5.0162 LDB: ============= START OF LOAD BALANCING ============== 2370.36 LDB: ============== END OF LOAD BALANCING =============== 2370.36 SMD 100300 -10.5706 -13.232 5.88074 0 0 -104.617 PRESSURE: 100300 -11529.3 25.4947 234.111 25.4947 -11293.9 -103.015 216.378 -85.9824 -12909.4 GPRESSURE: 100300 784.613 -74.0116 222.549 -59.5124 909.592 -170.803 254.716 -291.635 -845.815 PRESSAVG: 100300 764.946 -13.7433 108.81 -13.7433 343.121 10.5845 92.9096 29.536 -1128.88 GPRESSAVG: 100300 759.678 -11.8935 111.165 -22.7819 348.139 12.5214 85.2541 31.6601 -1128 ENERGY: 100300 6381.3224 12186.6231 5005.3748 247.7866 -113246.5632 1192.6407 2.3711 0.0000 35272.7882 -52957.6562 309.0382 -88230.4444 -52767.6935 309.0463 -11910.8645 282.7965 456382.1754 -6.9391 -6.7291 LDB: ============= START OF LOAD BALANCING ============== 2372.71 LDB: TIME 2372.71 LOAD: AVG 1.53262 MAX 1.58073 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25149 LDB: TIME 2372.71 LOAD: AVG 1.53262 MAX 1.58073 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25149 LDB: ============== END OF LOAD BALANCING =============== 2372.71 SMD 100400 -10.5451 -12.919 5.39963 0 0 -71.2597 PRESSURE: 100400 -11596.1 -299.723 69.0536 -299.723 -11426.1 64.1334 49.3196 75.5795 -13638.7 GPRESSURE: 100400 485.158 26.9008 41.2962 -23.8562 588.536 -64.2555 102.565 -203.205 -1426.58 PRESSAVG: 100400 624.317 -86.7156 153.582 -86.7156 485.836 -53.7948 132.619 -37.4237 -1111.5 GPRESSAVG: 100400 629.703 -89.7981 149.03 -68.0926 482.037 -53.2719 130.605 -36.7889 -1107.83 ENERGY: 100400 6460.7205 12348.8961 4994.3087 244.1759 -113399.7162 1208.6306 3.4891 0.0000 35258.4417 -52881.0537 308.9125 -88139.4954 -52695.7663 309.3459 -12220.2896 -117.6291 455250.5317 -0.4484 1.3041 SMD 100500 -10.2289 -12.9156 5.2142 0 0 -58.4455 PRESSURE: 100500 -11459.1 -700.393 -250.882 -700.393 -11201.8 -320.221 -274.24 -296.376 -12534.8 GPRESSURE: 100500 857.68 -542.807 -150.68 -501.421 1039.72 -448.012 -117.252 -386.166 -496.169 PRESSAVG: 100500 606.82 -173.516 137.566 -173.516 524.978 24.4008 116.158 42.1197 -1106.3 GPRESSAVG: 100500 606.969 -173.891 144.667 -181.636 526.741 19.6397 115.79 47.8251 -1107.6 ENERGY: 100500 6443.2632 12241.9782 4993.0474 257.1117 -113453.4257 1275.5390 4.7547 0.0000 35203.1210 -53034.6105 308.4279 -88237.7315 -52858.1167 309.4434 -11731.9064 467.0757 454502.4578 8.4985 8.7026 SMD 100600 -10.1317 -13.0091 5.29709 0 0 -64.2741 PRESSURE: 100600 -11965.8 -333.219 211.489 -333.219 -11666.3 29.251 196.139 49.2996 -13728.3 GPRESSURE: 100600 505.8 -83.398 165.889 -225.323 838.942 -69.8831 294.537 -36.2448 -1475.96 PRESSAVG: 100600 618.855 -205.166 -24.7829 -205.166 459.167 -76.3336 -43.5559 -57.4253 -1070.4 GPRESSAVG: 100600 619.601 -195.391 -29.8239 -203.545 466.014 -76.667 -30.5927 -59.0185 -1072.72 ENERGY: 100600 6454.9446 12342.5060 5029.4413 258.2982 -113595.8957 1132.2041 2.4851 0.0000 35261.4670 -53114.5495 308.9390 -88376.0164 -52936.7431 308.7179 -12453.4548 -43.7401 454298.4214 2.5410 4.2977 SMD 100700 -10.5034 -13.1416 5.48959 0 0 -77.7186 PRESSURE: 100700 -11209.8 -29.7948 178.291 -29.7948 -11860.5 243.591 158.132 264.037 -13298.8 GPRESSURE: 100700 915.815 -11.8403 87.6544 -55.0402 525.194 141.7 5.22767 -53.6836 -1301.79 PRESSAVG: 100700 717.882 -134.975 49.2921 -134.975 495.063 -44.7322 33.4404 -22.2709 -1130.08 GPRESSAVG: 100700 711.154 -134.146 49.7084 -134.492 496.657 -48.0008 27.3808 -12.7698 -1128.56 ENERGY: 100700 6380.5633 12357.1758 5049.3873 233.2525 -113436.9076 1130.8519 2.0979 0.0000 35130.6929 -53152.8860 307.7933 -88283.5789 -52968.0630 309.3477 -12123.0544 46.4048 455761.6920 27.6201 26.4187 SMD 100800 -10.3157 -13.285 4.89187 0 0 -36.2588 PRESSURE: 100800 -11642.6 124.156 -10.0277 124.156 -11605.6 83.102 -18.0581 98.3636 -12770.6 GPRESSURE: 100800 805.451 -77.1681 -1.60235 -6.83855 540.92 142.688 10.8954 143.6 -609.245 PRESSAVG: 100800 655.42 -82.6553 87.7934 -82.6553 480.835 -56.1973 77.4818 -38.7203 -1014.49 GPRESSAVG: 100800 657.999 -87.3264 95.0345 -92.7604 475.872 -46.1527 73.1349 -44.6678 -1013.79 ENERGY: 100800 6385.2094 12252.8539 5032.1982 242.1856 -113505.4977 1246.7505 0.7229 0.0000 35175.0543 -53170.5230 308.1819 -88345.5773 -52990.7657 309.1340 -12006.2512 245.7086 455752.6584 40.5869 40.0257 SMD 100900 -10.6358 -13.3694 5.16928 0 0 -55.6029 PRESSURE: 100900 -11937.5 -309.39 -216.288 -309.39 -12054.6 70.0698 -232.1 78.4697 -13651.4 GPRESSURE: 100900 373.516 -171.637 -231.572 -105.631 103.257 70.0754 -106.886 -114.441 -1439.49 PRESSAVG: 100900 590.554 -155.756 109.222 -155.756 473.632 68.7649 96.2718 83.5839 -1153.55 GPRESSAVG: 100900 589.563 -148.966 108.334 -140.729 468.389 60.4117 98.8193 79.8798 -1156.42 ENERGY: 100900 6397.3295 12190.4336 5010.5136 225.6809 -113601.6006 1289.0446 0.9566 0.0000 35294.3162 -53193.3256 309.2268 -88487.6418 -53006.8356 307.9813 -12547.8359 -320.9058 456236.1423 -29.7886 -32.8222 SMD 101000 -10.5463 -13.399 5.56255 0 0 -82.9964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 101000 -11273.6 -403.887 -303.891 -403.887 -11700 58.5714 -311.936 69.0332 -13255.5 GPRESSURE: 101000 784.423 -319.428 -105.701 -314.122 441.841 45.733 -57.544 221.337 -1090.52 PRESSAVG: 101000 664.002 -144.461 -55.8202 -144.461 561.22 -24.564 -68.604 -18.9631 -1154.58 GPRESSAVG: 101000 666.057 -162.71 -58.4091 -136.816 562.94 -27.7333 -57.6758 -22.1725 -1151.42 TIMING: 101000 CPU: 2344.64, 0.0233275/step Wall: 2344.64, 0.0233275/step, 38.2246 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 101000 6406.0261 12254.9962 5000.5495 241.9750 -113630.5879 1282.2939 0.5510 0.0000 35260.2294 -53183.9669 308.9282 -88444.1963 -52994.1078 309.1528 -12076.3575 45.2491 456212.8804 23.5478 25.8572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES SMD 101100 -10.0593 -13.5106 5.48647 0 0 -77.7794 PRESSURE: 101100 -11431.6 -37.9691 -106.266 -37.9691 -12160.1 -397.113 -114.107 -380.104 -13488.5 GPRESSURE: 101100 407.626 -133.732 99.0046 -146.67 -116.03 -239.279 111.53 -177.448 -1618.79 PRESSAVG: 101100 690.522 -105.623 75.3953 -105.623 545.42 -61.2126 67.6784 -45.8771 -1178.55 GPRESSAVG: 101100 682.577 -103.135 84.1347 -118.201 549.02 -54.2033 57.9747 -49.642 -1186.1 ENERGY: 101100 6422.5831 12221.6486 5034.0046 244.4465 -113372.5873 1080.5431 1.3654 0.0000 35292.2506 -53075.7454 309.2087 -88367.9960 -52884.0946 309.0901 -12360.0624 -442.3982 456324.8326 19.1307 15.1645 SMD 101200 -10.2866 -13.4072 5.79112 0 0 -99.016 PRESSURE: 101200 -11052.1 -338.801 32.4173 -338.801 -11287.2 365.703 26.4033 384.2 -13297.2 GPRESSURE: 101200 844.714 -178.186 97.5719 -193.506 742.593 415.666 -5.08301 257.52 -1201.21 PRESSAVG: 101200 656.322 -134.876 9.15538 -134.876 488.653 -31.9289 1.92669 -11.1314 -1279.59 GPRESSAVG: 101200 662.639 -135.817 4.87105 -132.311 490.989 -37.1618 2.20262 -1.45995 -1271.68 ENERGY: 101200 6473.4535 12182.5653 5021.2439 240.6430 -113232.3458 1033.4728 1.6139 0.0000 35121.1305 -53158.2229 307.7095 -88279.3534 -52975.3368 308.8358 -11878.8455 128.6992 456577.2687 -44.8719 -39.3511 SMD 101300 -10.1618 -13.5309 5.71679 0 0 -93.9209 PRESSURE: 101300 -11393.9 -129.705 -61.4075 -129.705 -11185 314.901 -78.0631 336.377 -13096 GPRESSURE: 101300 870.738 -125.427 181.022 194.535 978.283 101.48 116.54 86.8005 -963.637 PRESSAVG: 101300 593.723 -118.799 129.021 -118.799 563.52 125.249 115.396 144.829 -1154 GPRESSAVG: 101300 597.719 -107.834 112.315 -122.105 564.669 129.49 113.691 135.448 -1158.94 ENERGY: 101300 6298.0882 12301.1080 5073.7623 242.3179 -113389.0285 1206.1594 2.2822 0.0000 35113.2227 -53152.0877 307.6402 -88265.3104 -52961.4000 308.6418 -11891.6295 295.1278 455229.0161 1.0811 1.1499 SMD 101400 -9.3009 -13.2895 5.24477 0 0 -61.1948 PRESSURE: 101400 -12349.7 -0.734781 -27.7457 -0.734781 -11757.5 -205.736 -42.5546 -186.36 -13627.6 GPRESSURE: 101400 208.556 7.80981 11.0454 0.415939 387.067 -190.862 106.152 -188.132 -1238.78 PRESSAVG: 101400 613.052 -5.34694 62.6277 -5.34694 630.086 -20.3035 47.6923 0.947616 -1215.08 GPRESSAVG: 101400 612.918 -7.62533 74.4234 -5.788 629.703 -19.2333 46.3972 1.86957 -1213.3 ENERGY: 101400 6452.1175 12173.5765 5041.2819 233.2309 -113397.5904 1179.7652 2.1044 0.0000 35176.0610 -53139.4531 308.1908 -88315.5140 -52950.0356 309.0042 -12578.2741 -214.3869 455125.3956 9.3532 9.7726 SMD 101500 -9.39145 -12.4793 5.16146 0 0 -55.4759 PRESSURE: 101500 -11098.7 189.098 -114.189 189.098 -11710.7 -228.458 -125.403 -212.015 -13364.5 GPRESSURE: 101500 1088.69 188.777 -122.179 -6.69201 740.418 1.97336 -3.25925 -158.294 -1129.23 PRESSAVG: 101500 592.658 -87.7398 88.0037 -87.7398 616.304 -3.09509 74.9851 18.64 -1158.59 GPRESSAVG: 101500 590.977 -92.9758 82.784 -86.8587 616.287 -15.1681 74.8302 27.9819 -1157.2 ENERGY: 101500 6368.6081 12155.1064 5040.5922 245.2272 -113579.8432 1287.7748 1.0138 0.0000 35336.8683 -53144.6523 309.5997 -88481.5207 -52954.0651 308.6009 -12057.9588 233.2915 454778.6510 16.7897 16.6892 SMD 101600 -10.0302 -12.2606 5.24458 0 0 -61.3209 PRESSURE: 101600 -11129.8 -415.729 109.238 -415.729 -11545.1 -478.759 100.127 -457.756 -13309.8 GPRESSURE: 101600 646.087 -453.881 27.6006 -356.63 473.826 -234.941 0.758714 -158.028 -1230.78 PRESSAVG: 101600 518.21 -191.215 -29.1363 -191.215 536.337 -59.7774 -37.0756 -43.5955 -1176.05 GPRESSAVG: 101600 512.98 -183.206 -27.9951 -183.463 538.558 -49.3735 -41.1243 -44.518 -1171.33 ENERGY: 101600 6434.8390 12223.8178 5082.3203 260.0962 -113659.6477 1378.2057 1.2578 0.0000 35075.3107 -53203.8002 307.3081 -88279.1109 -53018.1797 308.8612 -11994.9020 -36.9557 454532.9603 -40.5005 -39.9292 SMD 101700 -10.8152 -12.5424 5.52166 0 0 -80.6413 PRESSURE: 101700 -11425.6 -181.77 346.657 -181.77 -11302 -321.953 349.953 -313.45 -13904.5 GPRESSURE: 101700 579.059 -33.1851 218.957 -253.118 876.689 -178.907 266.528 -192.898 -1633.45 PRESSAVG: 101700 515.992 -132.376 187.92 -132.376 582.466 -38.4098 184.406 -22.5274 -1123.86 GPRESSAVG: 101700 525.306 -147.041 181.296 -126.436 579.23 -48.4358 187.978 -18.7029 -1128.8 ENERGY: 101700 6395.0705 12274.1351 5015.3948 228.6912 -113506.3972 1315.0402 0.5421 0.0000 35063.0502 -53214.4730 307.2006 -88277.5232 -53036.3008 308.7759 -12210.6932 -59.2339 454967.7515 -8.4684 -8.0884 SMD 101800 -10.5369 -13.2825 5.80125 0 0 -100.137 PRESSURE: 101800 -11716.6 -364.814 281.258 -364.814 -12268.7 -240.553 283.94 -233.786 -14154.4 GPRESSURE: 101800 473.281 -276.116 156.393 -184.006 51.765 106.774 92.116 29.305 -1946.71 PRESSAVG: 101800 614.566 -111.685 87.6988 -111.685 602.236 -86.6861 90.5726 -78.3906 -1117.76 GPRESSAVG: 101800 615.981 -101.996 98.2955 -116.404 606.312 -84.8182 93.9791 -81.7847 -1119.39 ENERGY: 101800 6421.8966 12310.6769 5030.9457 243.4892 -113387.8025 1194.6452 0.4859 0.0000 34961.0400 -53224.6229 306.3069 -88185.6630 -53041.1261 308.7447 -12713.2229 -473.8885 455854.5879 33.0141 34.3006 SMD 101900 -10.1235 -13.5123 5.84208 0 0 -103.043 PRESSURE: 101900 -11809.1 34.4713 354.775 34.4713 -12477.6 -83.9435 355.036 -85.0982 -13456.1 GPRESSURE: 101900 687.538 -57.7376 409.807 -95.6776 394.515 56.4733 251.945 283.792 -1110.71 PRESSAVG: 101900 576.385 -211.689 105.256 -211.689 543.902 -22.986 108.151 -18.1247 -1137.39 GPRESSAVG: 101900 576.19 -210.772 101.813 -210.547 539.495 -17.2302 108.419 -20.1815 -1132.87 ENERGY: 101900 6441.0949 11993.1202 5009.5496 249.5464 -113867.2371 1346.7820 0.3839 0.0000 35461.7227 -53365.0373 310.6936 -88826.7601 -53181.5482 308.7548 -12580.9138 -9.5512 454394.0343 -5.7015 -5.7295 SMD 102000 -10.4644 -13.1372 5.56359 0 0 -83.7629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 102000 -11272.6 -163.093 34.3872 -163.093 -11311.9 56.5893 29.6092 54.6747 -12690 GPRESSURE: 102000 1160.85 -173.844 50.4267 -106.358 1404.69 48.5177 106.057 -64.6776 -487.119 PRESSAVG: 102000 624.978 -150.386 99.6594 -150.386 599.478 15.9676 97.8693 15.7298 -1239.38 GPRESSAVG: 102000 619.86 -148.065 106.443 -153.36 593.181 9.05068 93.5144 13.0299 -1242.86 TIMING: 102000 CPU: 2367.81, 0.0231645/step Wall: 2367.81, 0.0231645/step, 37.9512 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102000 6325.0461 12291.8638 5038.1179 237.4182 -113632.8978 1369.9546 0.4794 0.0000 35054.7303 -53315.2876 307.1277 -88370.0179 -53134.6669 308.4346 -11758.1749 692.8047 454919.1400 -4.9740 -9.9408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES SMD 102100 -10.1549 -13.0173 5.98347 0 0 -113.005 PRESSURE: 102100 -12053.4 -261.235 62.3818 -261.235 -12207.6 -195.912 57.5997 -188.255 -13641.3 GPRESSURE: 102100 2.7403 -205.485 -12.7997 -24.1185 98.2412 -236.148 50.9365 -323.529 -1717.68 PRESSAVG: 102100 606.852 -127.084 146.406 -127.084 536.933 -22.8908 143.976 -21.7265 -1095.76 GPRESSAVG: 102100 613.228 -124.388 146.508 -134.036 539.536 -19.3209 135.821 -33.6423 -1099.72 ENERGY: 102100 6313.9672 12227.4118 5037.8556 234.0251 -113167.9343 992.5401 0.8811 0.0000 35041.7004 -53319.5530 307.0136 -88361.2534 -53137.0781 308.0914 -12634.0971 -538.8984 458141.9483 16.0085 17.6816 SMD 102200 -9.55786 -13.2763 5.98223 0 0 -112.989 PRESSURE: 102200 -11316.9 -69.1985 -3.83097 -69.1985 -11674.1 -5.55559 -13.4518 -4.34837 -12764.9 GPRESSURE: 102200 826.444 51.9447 -39.255 -35.5773 352.981 -161.171 -3.07215 -226.189 -768.802 PRESSAVG: 102200 545.897 -20.1745 178.612 -20.1745 530.865 -8.1497 170.486 -2.88984 -1070.04 GPRESSAVG: 102200 544.325 -25.8686 176.737 -12.2493 530.855 -4.81235 182.875 -0.676949 -1068.11 ENERGY: 102200 6359.8721 12233.5864 5039.9411 249.0139 -113339.7811 1116.4770 1.4455 0.0000 34979.9239 -53359.5211 306.4723 -88339.4451 -53175.4105 307.4639 -11918.6010 136.8742 456821.1559 2.2392 2.3567 SMD 102300 -8.64845 -12.8609 6.29617 0 0 -134.871 PRESSURE: 102300 -12022.1 -27.9204 254.206 -27.9204 -11505.3 43.4128 245.032 34.9067 -13364.6 GPRESSURE: 102300 251.363 9.76922 190.616 -24.7079 433.856 26.2403 185.902 4.89473 -1536.93 PRESSAVG: 102300 534.413 -14.9738 216.171 -14.9738 529.128 53.9757 205.185 49.877 -1123.4 GPRESSAVG: 102300 534.044 -13.5689 220.824 -26.4703 537.863 57.6717 192.779 54.5372 -1120.26 ENERGY: 102300 6342.3400 12087.1375 5087.5094 235.4378 -113450.6687 1069.6451 1.3191 0.0000 35322.2022 -53305.0774 309.4712 -88627.2796 -53111.4877 308.0382 -12297.3255 -283.9046 455829.0640 -19.9533 -16.1188 SMD 102400 -8.19591 -12.4678 5.5584 0 0 -83.6806 PRESSURE: 102400 -12127 -164.796 105.333 -164.796 -11175.6 19.673 86.6434 17.1594 -13657.4 GPRESSURE: 102400 154.068 -166.302 151.915 -149.351 552.41 -12.1953 109.365 -183.113 -1666.54 PRESSAVG: 102400 494.48 -60.9714 228.426 -60.9714 639.192 -6.72971 213.282 -12.3773 -1092.15 GPRESSAVG: 102400 496.915 -68.2535 221.102 -54.5182 634.881 -8.02134 214.165 -8.99072 -1092.78 ENERGY: 102400 6321.3636 12265.2699 5117.3256 244.8979 -113256.3459 1091.2069 1.5867 0.0000 34888.2502 -53326.4451 305.6691 -88214.6953 -53141.1321 307.5665 -12320.0362 -320.0219 457292.4894 13.8413 13.0056 SMD 102500 -8.94254 -12.5367 5.07824 0 0 -50.389 PRESSURE: 102500 -12194.7 23.3991 269.774 23.3991 -11876 -211.369 251.914 -203.823 -12939.1 GPRESSURE: 102500 521.332 159.82 142.359 195.075 458.06 -124.574 222.136 -282.833 -673.861 PRESSAVG: 102500 465.687 24.8118 151.303 24.8118 566.686 -15.837 131.938 -13.2367 -1048.82 GPRESSAVG: 102500 467.937 32.8094 155.232 23.5947 563.217 -17.2346 133.932 -18.1357 -1051 ENERGY: 102500 6384.7895 12005.0400 5036.4418 234.1960 -113542.2135 1376.1299 1.4602 0.0000 35135.8549 -53368.3013 307.8385 -88504.1562 -53179.0890 307.3929 -12336.5770 101.8435 456020.4011 -5.4830 -6.6168 SMD 102600 -9.04148 -13.0295 5.1934 0 0 -58.4596 PRESSURE: 102600 -11983 -138.703 71.9916 -138.703 -11445.6 420.116 62.7985 421.158 -12633.4 GPRESSURE: 102600 450.689 -137.259 -250.379 -54.8671 801.509 340.18 51.0555 296.917 -472.219 PRESSAVG: 102600 373.381 -100.397 86.3419 -100.397 532.38 -3.55827 71.8563 1.06582 -943.283 GPRESSAVG: 102600 364.002 -105.726 81.8235 -103.545 536.908 -0.42224 80.292 -0.81474 -939.745 ENERGY: 102600 6316.9115 12272.6346 5043.5397 237.4569 -113402.3270 1044.4535 0.6810 0.0000 35087.7804 -53398.8695 307.4173 -88486.6498 -53214.9233 308.3880 -12020.6853 259.9930 455863.2283 -12.5074 -12.9449 SMD 102700 -8.73697 -12.8149 5.00574 0 0 -45.4908 PRESSURE: 102700 -11772 -236.037 337.003 -236.037 -11962.9 -389.033 327.922 -394.965 -13051.9 GPRESSURE: 102700 410.189 -175.324 183.292 -90.1244 135.65 -263.814 170.954 -222.555 -901.568 PRESSAVG: 102700 434.215 44.1726 137.557 44.1726 542.341 -54.8569 129.721 -58.1101 -939.07 GPRESSAVG: 102700 428.164 42.5584 139.92 42.7817 538.702 -53.2657 117.677 -53.9243 -937.941 ENERGY: 102700 6251.4183 12067.0408 5035.7549 254.3029 -113146.0066 1017.5357 0.8808 0.0000 35155.4107 -53363.6625 308.0098 -88519.0732 -53177.5771 307.9403 -12262.2401 -118.5767 456175.8214 12.4955 9.6416 SMD 102800 -8.72387 -12.7416 5.39402 0 0 -72.5372 PRESSURE: 102800 -11779.4 -312.731 49.1873 -312.731 -11965.8 -434.943 50.6195 -438.88 -13242.6 GPRESSURE: 102800 495.704 -12.7548 200.051 -234.729 482.103 -266.931 213.62 -334.398 -1267.3 PRESSAVG: 102800 504.201 -39.3636 88.6574 -39.3636 520.621 -119.098 84.8027 -121.764 -1080.09 GPRESSAVG: 102800 508.74 -35.5423 78.4 -37.2618 524.067 -125.637 95.8779 -111.914 -1089.71 ENERGY: 102800 6406.1256 12205.7124 5087.8394 241.3737 -113556.4690 1323.3445 0.4179 0.0000 34972.0905 -53319.5650 306.4037 -88291.6555 -53136.5198 307.9372 -12329.2944 -96.4993 455860.4277 -18.4218 -18.9675 SMD 102900 -8.65735 -12.8942 5.61766 0 0 -88.1455 PRESSURE: 102900 -12059.7 98.167 586.899 98.167 -11635.6 -153.17 578.894 -152.932 -13034.6 GPRESSURE: 102900 465.309 93.0933 304.006 140.57 699.999 -60.4258 539.559 -202.849 -1077.18 PRESSAVG: 102900 511.192 -77.2448 203.276 -77.2448 461.634 -69.6882 203.778 -69.5514 -1030.06 GPRESSAVG: 102900 513.047 -83.4758 219.654 -72.5876 465.289 -67.0075 194.883 -88.678 -1031.37 ENERGY: 102900 6429.8436 12117.3608 5050.5408 274.9866 -113625.8859 1308.5377 1.2435 0.0000 35112.3820 -53330.9910 307.6329 -88443.3730 -53147.0057 308.4710 -12243.3203 29.3746 455898.1875 -19.0772 -17.6775 SMD 103000 -9.13818 -12.5208 5.58485 0 0 -85.9352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 103000 -10529.9 2.23046 -14.56 2.23046 -11448.5 -187.014 -20.9602 -191.176 -12517.6 GPRESSURE: 103000 1139.44 -59.8284 26.4175 -91.0969 727.101 -136.168 -139.391 -143.298 -698.573 PRESSAVG: 103000 565.912 -34.4216 175.611 -34.4216 511.673 19.0945 170.783 19.048 -1036.76 GPRESSAVG: 103000 559.133 -37.0125 164.872 -40.2242 499.092 26.5821 168.46 23.8054 -1032.73 TIMING: 103000 CPU: 2391.08, 0.023268/step Wall: 2391.08, 0.023268/step, 38.1142 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 103000 6333.2018 12269.5051 5094.0514 245.2556 -113372.4108 1248.4985 1.1341 0.0000 34773.7777 -53406.9865 304.6662 -88180.7642 -53225.1775 307.4529 -11498.6660 389.3212 456840.9702 13.6078 8.4978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES SMD 103100 -9.51234 -11.6912 5.42036 0 0 -74.5761 PRESSURE: 103100 -11109.8 -124.992 -252.649 -124.992 -11586.2 -112.114 -261.732 -106.194 -13029.5 GPRESSURE: 103100 867.677 -225.47 84.7221 -209.821 805.42 -48.4458 -83.0257 -32.3421 -1128.54 PRESSAVG: 103100 531.248 -6.6522 67.6062 -6.6522 404.645 -99.782 61.355 -98.859 -1003.65 GPRESSAVG: 103100 535.806 3.97867 77.3489 -1.07684 416.533 -110.988 67.8304 -85.3994 -1003.8 ENERGY: 103100 6380.8762 12149.3795 5073.1265 240.0277 -113830.8212 1465.7326 1.4849 0.0000 35091.6041 -53428.5898 307.4508 -88520.1939 -53249.0970 307.4699 -11908.4863 181.5181 456876.9167 -22.5845 -17.1542 SMD 103200 -9.49672 -11.8174 5.94351 0 0 -110.993 PRESSURE: 103200 -11306.1 34.1076 220.593 34.1076 -11999.2 -185.213 214.182 -183.621 -13776.3 GPRESSURE: 103200 714.226 195.856 267.701 -35.886 242.728 -51.8612 117.205 -158.459 -1718.05 PRESSAVG: 103200 647.59 73.5803 143.008 73.5803 594.553 -48.7707 135.909 -46.5623 -1171.54 GPRESSAVG: 103200 652.567 74.125 137.128 66.5426 594.079 -44.9803 141.38 -55.7343 -1162.29 ENERGY: 103200 6406.5698 12144.9942 5011.0432 245.4173 -113472.3477 1088.7643 0.7302 0.0000 35064.9264 -53509.9023 307.2171 -88574.8287 -53329.9120 308.0916 -12360.5053 -253.7002 458095.8606 23.5339 28.1202 SMD 103300 -9.57807 -12.2893 5.77123 0 0 -99.0929 PRESSURE: 103300 -12155 63.3607 250.663 63.3607 -11512.2 63.791 242.244 59.3657 -13276 GPRESSURE: 103300 328.839 222.667 95.3767 42.8686 663.959 -18.3529 146.359 55.2044 -1103.96 PRESSAVG: 103300 576.717 67.6181 128.399 67.6181 645.864 -199.819 121.743 -201.446 -1119.39 GPRESSAVG: 103300 586.833 66.6374 129.685 65.826 638.731 -200.475 119.006 -195.938 -1120.36 ENERGY: 103300 6406.2643 12253.2602 5079.5313 238.2012 -113796.0232 1443.5377 0.6569 0.0000 34894.3079 -53480.2636 305.7222 -88374.5715 -53298.8076 307.7172 -12314.3949 -37.0553 456703.3219 34.3969 35.0678 SMD 103400 -9.72045 -12.3995 5.17324 0 0 -57.6145 PRESSURE: 103400 -11253.9 -16.4493 173.993 -16.4493 -11639.2 -331.032 169.236 -331.411 -13230.4 GPRESSURE: 103400 1082.61 -113.199 30.7438 -131.899 611.07 -232.068 67.6556 -239.732 -1093.56 PRESSAVG: 103400 539.725 -59.7688 216.692 -59.7688 588.734 -81.7061 208.242 -85.5144 -1149.6 GPRESSAVG: 103400 537.324 -70.0502 224.145 -53.4317 589.712 -74.9015 199.904 -86.7346 -1152.96 ENERGY: 103400 6304.9642 12079.6662 5063.1164 256.6135 -113540.0693 1183.2893 0.8396 0.0000 35037.3341 -53614.2460 306.9753 -88651.5801 -53418.9655 306.7301 -12041.1862 200.0409 456327.1211 -7.0479 -8.6424 SMD 103500 -9.68072 -12.5777 5.22537 0 0 -61.3062 PRESSURE: 103500 -11904.5 17.5569 -58.3669 17.5569 -11908.8 -243.175 -57.109 -243.448 -13246.9 GPRESSURE: 103500 587.214 -11.8502 49.4891 -179.033 515.066 52.5448 108.343 -101.069 -812.946 PRESSAVG: 103500 639.025 -14.7139 56.1123 -14.7139 455.729 -135.334 53.8173 -133.292 -1072.22 GPRESSAVG: 103500 631.126 -14.2308 52.2602 -14.0978 468.019 -139.95 60.6779 -126.608 -1067.07 ENERGY: 103500 6304.6054 12116.6496 5043.1314 264.7819 -113794.7665 1386.8033 0.4801 0.0000 35013.1538 -53665.1610 306.7635 -88678.3148 -53483.0480 307.1404 -12353.4023 96.4448 455414.2976 7.5114 10.6925 SMD 103600 -9.33944 -12.3701 5.45633 0 0 -77.4224 PRESSURE: 103600 -12110.9 -584.855 173.355 -584.855 -11948.2 -112.128 180.882 -112.556 -13848.2 GPRESSURE: 103600 416.289 -336.162 186.784 -323.408 327.805 -1.8921 223.981 -109.48 -1528.5 PRESSAVG: 103600 633.85 -15.5585 158.657 -15.5585 536.516 -91.2535 167.463 -90.2358 -1140.82 GPRESSAVG: 103600 630.055 -9.94258 148.459 -19.6642 530.553 -88.5551 168.325 -99.5383 -1154.79 ENERGY: 103600 6304.6318 12141.5617 5011.5583 241.6584 -113657.7423 1216.4686 0.6724 0.0000 35047.8862 -53693.3049 307.0678 -88741.1911 -53507.4647 306.7856 -12635.7709 -261.4688 455907.2580 9.8482 1.9397 SMD 103700 -8.95993 -12.1444 5.32758 0 0 -68.5464 PRESSURE: 103700 -11388.7 -411.719 32.246 -411.719 -11653.6 -66.344 34.9543 -53.7646 -13220.1 GPRESSURE: 103700 1031.7 -312.175 49.5147 -163.774 694.604 82.5092 281.081 118.633 -948.767 PRESSAVG: 103700 602.899 -85.084 146.312 -85.084 587.687 -68.2739 152.562 -63.021 -1213.42 GPRESSAVG: 103700 612.21 -83.3491 153.446 -79.3994 578.214 -75.9263 146.113 -64.6205 -1216.42 ENERGY: 103700 6239.3754 12081.6045 5082.4426 239.4055 -113727.6677 1353.0084 1.4136 0.0000 35055.1907 -53675.2269 307.1318 -88730.4176 -53491.3576 306.1762 -12087.4740 259.1782 455781.5595 -7.6120 -8.6643 SMD 103800 -9.11828 -12.6043 5.13108 0 0 -54.9631 PRESSURE: 103800 -10870.1 -370.069 184.917 -370.069 -11475.2 -165.718 188.802 -149.815 -13587.5 GPRESSURE: 103800 1006.37 -97.614 123.887 -70.175 746.038 -120.964 226.483 -118.309 -1230.98 PRESSAVG: 103800 694.56 -130.092 70.7332 -130.092 636.951 -123.709 73.7336 -109.158 -1259.61 GPRESSAVG: 103800 684.516 -131.691 68.205 -125.843 639.921 -120.741 78.9447 -108.189 -1254.5 ENERGY: 103800 6370.2953 12143.4642 5087.9713 216.3658 -113806.8344 1356.2194 2.1651 0.0000 35010.9190 -53619.4343 306.7439 -88630.3533 -53439.3542 307.3321 -11977.6138 173.8110 455706.5274 23.9672 23.3113 SMD 103900 -9.54784 -12.5875 5.42787 0 0 -75.6539 PRESSURE: 103900 -12282.1 -410.199 -236.05 -410.199 -12165.6 -354.76 -240.976 -339.975 -13316.1 GPRESSURE: 103900 110.918 -24.1998 -111.768 -291.003 7.60845 -251.874 -114.856 -167.457 -1353.59 PRESSAVG: 103900 671.384 -74.0223 148.054 -74.0223 460.531 -155.544 150.701 -139.145 -1199.18 GPRESSAVG: 103900 666.766 -73.7502 148.198 -78.0601 468.148 -146.988 150.847 -146.706 -1194.1 ENERGY: 103900 6414.0268 12132.3319 5106.5965 254.6702 -113642.3361 1158.2937 1.6529 0.0000 35160.0209 -53414.7431 308.0502 -88574.7640 -53227.0705 308.5589 -12587.9718 -411.6891 456326.6426 -22.4204 -19.7287 SMD 104000 -9.25319 -11.7176 5.05617 0 0 -49.8979 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 104000 -11899 -89.9402 172.282 -89.9402 -11126.5 -417.819 167.192 -415.865 -13508.2 GPRESSURE: 104000 459.685 19.6771 189.171 -6.02201 856.6 -269.713 202.17 -247.004 -1372.05 PRESSAVG: 104000 615.016 -43.94 94.8662 -43.94 552.417 -88.8471 90.0667 -80.7553 -1164.44 GPRESSAVG: 104000 625.426 -51.9281 91.2643 -45.2627 550.089 -99.7348 85.7411 -77.6391 -1160.17 TIMING: 104000 CPU: 2414.17, 0.0230947/step Wall: 2414.17, 0.0230947/step, 37.8241 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104000 6407.1637 12199.8190 5102.6812 247.8532 -113593.6874 1190.5885 0.8234 0.0000 35109.3213 -53335.4372 307.6060 -88444.7585 -53156.2102 308.2146 -12177.9185 -18.5900 456342.2125 0.9965 5.1149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES SMD 104100 -9.21677 -12.0381 5.30587 0 0 -67.3164 PRESSURE: 104100 -12157.5 -131.495 -14.5996 -131.495 -11513.8 -11.2176 -18.6012 -8.60443 -13535 GPRESSURE: 104100 358.368 -129.912 108.651 -123.829 631.09 83.7134 102.464 35.644 -1373.37 PRESSAVG: 104100 608.134 -9.07139 91.6696 -9.07139 550.875 -94.0895 87.1138 -89.0437 -1217.25 GPRESSAVG: 104100 613.69 1.20889 94.0992 -19.7682 551.96 -91.8433 89.9614 -82.4647 -1216.5 ENERGY: 104100 6451.4375 12207.9861 5053.0509 252.8900 -113830.1322 1320.0056 0.7234 0.0000 35176.4497 -53367.5891 308.1942 -88544.0388 -53187.4965 308.0858 -12402.0929 -127.9691 456011.7194 -19.4153 -16.9486 SMD 104200 -9.46599 -12.6166 5.38642 0 0 -72.9818 PRESSURE: 104200 -11719.7 -34.4299 231.453 -34.4299 -11849.3 -186.552 228.61 -186.838 -13083.5 GPRESSURE: 104200 801.484 -100.856 -28.4964 -108.735 561.504 -6.05782 87.7824 -57.2241 -854.62 PRESSAVG: 104200 675.193 72.6387 101.18 72.6387 537.172 -122.761 96.2692 -122.756 -1181.33 GPRESSAVG: 104200 671.861 57.1648 100.417 90.2949 535.384 -119.113 101.183 -126.567 -1192.22 ENERGY: 104200 6368.4345 12132.1959 5057.2868 251.0858 -113623.1147 1135.6805 0.3896 0.0000 35408.0251 -53270.0164 310.2231 -88678.0416 -53088.9477 308.9848 -12217.5130 169.4562 456605.7724 10.3457 5.0084 LDB: ============= START OF LOAD BALANCING ============== 2463.22 LDB: ============== END OF LOAD BALANCING =============== 2463.22 SMD 104300 -9.75083 -12.6309 5.46284 0 0 -78.3615 PRESSURE: 104300 -11737.5 241.883 571.674 241.883 -11831.1 -3.66662 570.171 -10.2392 -12650.5 GPRESSURE: 104300 564.361 309.167 278.801 79.6874 729.7 45.9034 518.626 89.3295 -501.901 PRESSAVG: 104300 562.704 -56.2846 82.2271 -56.2846 598.064 -168.796 80.1121 -174.647 -1185.88 GPRESSAVG: 104300 556.468 -44.4413 79.0006 -55.4101 597.055 -169.832 84.691 -163.723 -1185.47 ENERGY: 104300 6357.7608 12237.0168 5042.8077 240.8702 -113544.7415 1277.8306 0.8376 0.0000 35068.0515 -53319.5664 307.2445 -88387.6179 -53140.9836 308.1250 -12073.0715 264.0533 456739.6903 -8.3722 -10.6495 LDB: ============= START OF LOAD BALANCING ============== 2465.56 LDB: TIME 2465.57 LOAD: AVG 1.53008 MAX 1.57317 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24807 LDB: TIME 2465.57 LOAD: AVG 1.53008 MAX 1.57317 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24807 LDB: ============== END OF LOAD BALANCING =============== 2465.57 SMD 104400 -9.35102 -12.7877 5.38945 0 0 -73.3317 PRESSURE: 104400 -11589.9 341.13 -71.5557 341.13 -11686.7 144.597 -72.4739 135.08 -13553.8 GPRESSURE: 104400 558.128 3.73642 54.4473 126.597 599.26 -79.9748 45.701 58.2346 -1273.38 PRESSAVG: 104400 578.937 85.3676 98.1099 85.3676 531.099 -56.3321 98.8677 -67.2955 -1075.64 GPRESSAVG: 104400 577.776 83.1769 102.278 76.991 525.091 -60.5126 87.6822 -67.2671 -1072.4 ENERGY: 104400 6352.4450 12208.2280 5049.4305 239.2591 -113509.0475 1197.1867 0.3625 0.0000 35138.6500 -53323.4857 307.8630 -88462.1357 -53138.9508 308.1662 -12276.7848 -38.6626 456023.5118 11.4660 10.1540 SMD 104500 -8.94332 -12.3624 5.26851 0 0 -64.9986 PRESSURE: 104500 -11101.1 113.399 37.8195 113.399 -11568.4 -333.374 36.7249 -337.802 -13254.4 GPRESSURE: 104500 1081.27 -104.909 117.113 -155.492 513.938 -216.852 1.38024 -204.16 -1287.62 PRESSAVG: 104500 592.142 28.1613 87.7877 28.1613 506.132 -143.617 87.4324 -152.364 -1159.39 GPRESSAVG: 104500 594.376 34.119 84.0377 36.7432 507.642 -141.537 85.2584 -159.318 -1159.73 ENERGY: 104500 6327.9364 12244.8574 5098.5162 255.9072 -113560.5326 1247.2337 0.3163 0.0000 35074.9792 -53310.7863 307.3052 -88385.7654 -53126.1266 308.0515 -11974.6586 102.5305 455880.0289 -20.3708 -19.2376 SMD 104600 -8.98496 -11.8973 5.52097 0 0 -82.6081 PRESSURE: 104600 -11390.9 213.774 203.805 213.774 -11671.1 -271.522 204.717 -271.761 -13176.6 GPRESSURE: 104600 976.629 -41.5982 35.4834 196.225 735.477 -146.683 52.1421 -223.87 -778.734 PRESSAVG: 104600 728.159 -56.2378 133.043 -56.2378 586.569 -105.416 132.667 -107.241 -1216.25 GPRESSAVG: 104600 727.047 -54.583 127.678 -70.9398 592.561 -100.824 135.92 -112.723 -1212.37 ENERGY: 104600 6438.5390 12157.2724 5058.4417 261.4103 -113767.7889 1492.9254 0.3048 0.0000 35041.8912 -53317.0042 307.0153 -88358.8954 -53134.1599 308.8036 -12079.5336 311.1240 455820.0901 32.8273 35.7455 SMD 104700 -9.34824 -11.6579 5.8415 0 0 -104.948 PRESSURE: 104700 -11701.3 216.774 308.529 216.774 -12057.7 -355.826 301.769 -348.62 -13642.5 GPRESSURE: 104700 444.675 149.39 106.091 316.747 342.973 -97.0702 308.424 -233.546 -1741.15 PRESSAVG: 104700 614.478 65.7023 103.302 65.7023 555.285 -151.325 99.7874 -144.821 -1220.03 GPRESSAVG: 104700 611.187 57.1586 112.786 73.5648 558.58 -163.144 102.403 -132.22 -1223.31 ENERGY: 104700 6409.2647 12191.8850 5041.8027 233.8880 -113590.6042 1174.6667 0.5769 0.0000 35195.5695 -53342.9505 308.3617 -88538.5201 -53151.1802 308.5589 -12467.1449 -317.8341 456510.6460 -16.7549 -17.8483 SMD 104800 -9.31026 -11.3495 5.98427 0 0 -114.937 PRESSURE: 104800 -11282.7 83.567 153.653 83.567 -12286.6 -158.311 148.708 -143.91 -12950.5 GPRESSURE: 104800 887.305 12.9914 106.434 154.343 395.896 -161.806 192.505 27.3039 -750.112 PRESSAVG: 104800 590.872 59.7792 173.037 59.7792 529.203 -209.667 167.579 -199.047 -1170.81 GPRESSAVG: 104800 595.719 55.7125 166.449 60.1532 531.369 -208.247 168.442 -205.817 -1169.67 ENERGY: 104800 6263.1167 12263.1094 5022.6334 243.2093 -113703.5946 1245.4313 0.9751 0.0000 35258.6216 -53406.4978 308.9141 -88665.1194 -53213.6467 308.0239 -12173.3014 177.6964 455994.6190 -16.9130 -14.1940 SMD 104900 -8.94508 -11.9221 5.80126 0 0 -102.291 PRESSURE: 104900 -12278.7 254.986 -22.3955 254.986 -12513.2 -39.1673 -23.245 -29.2001 -14108.1 GPRESSURE: 104900 77.0748 145.404 67.9149 254.272 85.418 -27.4373 39.8345 -30.8178 -1622.51 PRESSAVG: 104900 670.402 -18.679 68.0117 -18.679 458.04 -166.831 67.0675 -153.08 -1104.28 GPRESSAVG: 104900 666.322 -16.8111 81.7575 -25.2215 453.536 -163.962 69.5108 -147.039 -1104.3 ENERGY: 104900 6328.6286 12206.8540 5066.2487 249.8891 -113429.2980 1150.6420 1.0633 0.0000 34982.7554 -53443.2170 306.4971 -88425.9724 -53255.2446 307.6097 -12966.6672 -486.6717 456028.7965 8.0539 5.1853 SMD 105000 -8.69469 -12.3939 5.74731 0 0 -98.6123 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 105000 -11079.7 153.339 375.636 153.339 -11388.9 -174.212 369.383 -156.13 -13430.8 GPRESSURE: 105000 1155.74 78.5801 121.895 91.9379 1131.5 111.386 269.142 -3.75649 -902.113 PRESSAVG: 105000 755.53 72.6577 55.1553 72.6577 516.299 -223.481 50.8158 -208.553 -1304.18 GPRESSAVG: 105000 754.391 82.648 43.4021 73.9846 509.816 -218.617 46.8667 -212.524 -1307.83 TIMING: 105000 CPU: 2437.37, 0.0232027/step Wall: 2437.37, 0.0232027/step, 37.9945 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105000 6350.5399 12053.7806 5020.3557 231.8663 -113816.6881 1408.1110 2.0012 0.0000 35304.2114 -53445.8220 309.3135 -88750.0335 -53258.5273 307.5671 -11966.4561 461.7109 455082.8189 -10.7848 -14.5413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES SMD 105100 -9.02666 -12.1641 5.5811 0 0 -87.1337 PRESSURE: 105100 -11111 -202.087 230.424 -202.087 -11790.5 -129.344 228.615 -111.08 -13411.5 GPRESSURE: 105100 855.623 67.8598 207.034 -126.634 447.356 -52.7706 194.888 109.352 -1074.75 PRESSAVG: 105100 651.08 1.76246 109.386 1.76246 536.752 -144.297 103.055 -126.706 -1154.99 GPRESSAVG: 105100 647.552 -4.64969 116.288 7.55581 532.908 -143.624 101.3 -123.431 -1148 ENERGY: 105100 6370.4101 12242.5675 5042.2146 249.0317 -113695.6463 1240.5516 1.8978 0.0000 35108.7388 -53440.2343 307.6009 -88548.9731 -53252.4914 307.7404 -12104.3428 76.0758 455001.6779 10.9469 10.8217 SMD 105200 -9.48659 -12.0074 5.62277 0 0 -90.098 PRESSURE: 105200 -11452.9 130.899 150.008 130.899 -11731 -93.9328 155.925 -85.2712 -13333.1 GPRESSURE: 105200 780.627 137.422 270.283 82.6122 550.745 -46.367 150.231 88.7281 -1069.5 PRESSAVG: 105200 672.995 5.6501 119.293 5.6501 323.691 -59.8513 123.495 -46.4619 -1017.51 GPRESSAVG: 105200 686.034 0.219208 116.896 1.37898 337.369 -67.5464 127.111 -45.3904 -1031.91 ENERGY: 105200 6416.4713 12252.9563 5104.0318 252.2291 -113548.3505 1175.1423 1.3336 0.0000 34990.8974 -53355.2885 306.5685 -88346.1860 -53176.7824 307.6669 -12172.3183 87.2893 455191.2212 -6.9422 -2.8340 SMD 105300 -9.84902 -12.1439 5.66116 0 0 -92.8352 PRESSURE: 105300 -11739.6 -208.669 -171.098 -208.669 -11527.7 -299.607 -168.066 -285.275 -12977.4 GPRESSURE: 105300 369.399 -89.6009 -16.879 3.01811 567.695 -16.364 -86.4329 -21.3089 -975.702 PRESSAVG: 105300 675.92 8.58079 69.8496 8.58079 416.095 -109.852 73.4463 -101.139 -1112.58 GPRESSAVG: 105300 671.34 14.7555 68.6326 2.95386 412.679 -95.4992 70.2038 -106.579 -1109.08 ENERGY: 105300 6467.4730 12154.5768 5083.6478 240.2046 -113502.8728 1162.7824 1.7162 0.0000 35080.5907 -53311.8814 307.3543 -88392.4721 -53127.5787 308.7619 -12081.5331 -12.8691 455046.1433 -6.8545 -8.3552 SMD 105400 -9.84272 -12.1629 5.52277 0 0 -83.289 PRESSURE: 105400 -11700.6 -350.642 -310.267 -350.642 -12257.7 -293.39 -300.093 -278.584 -13364.8 GPRESSURE: 105400 482.848 -231.652 -126.083 -191.691 -53.8019 -206.267 -32.0285 -177.445 -1412.86 PRESSAVG: 105400 543.897 -37.6304 101.288 -37.6304 461.858 -141.417 108.388 -127.933 -1024.72 GPRESSAVG: 105400 557.668 -49.782 107.338 -30.6394 459.062 -142.103 95.2594 -129.158 -1025.3 ENERGY: 105400 6405.9171 12182.9645 5094.4224 244.3309 -113354.9153 971.7398 1.6460 0.0000 35094.4727 -53359.4218 307.4759 -88453.8946 -53172.8724 308.2133 -12441.0453 -327.9382 455125.7845 -6.3227 -2.8570 SMD 105500 -9.51044 -12.0473 5.31962 0 0 -69.2441 PRESSURE: 105500 -11402.4 -532.938 60.1879 -532.938 -11668.5 -155.325 67.7831 -148.741 -13274.4 GPRESSURE: 105500 893.076 -292.748 189.802 -110.268 564.863 -53.3165 172.363 -140.418 -1189.44 PRESSAVG: 105500 741.291 -213.112 28.5565 -213.112 559.99 -123.346 35.9731 -109.255 -1274.54 GPRESSAVG: 105500 736.843 -202.863 31.7033 -217.7 556.425 -135.443 42.5993 -101.362 -1262.67 ENERGY: 105500 6427.4878 12342.9080 5043.7057 235.9856 -113520.6105 1270.9893 1.4542 0.0000 34867.7628 -53330.3171 305.4897 -88198.0799 -53146.1154 308.0044 -12115.1142 89.4996 455072.4474 8.9127 10.1980 SMD 105600 -9.11643 -11.6514 5.61821 0 0 -90.0593 PRESSURE: 105600 -12362.7 -361.841 -83.9774 -361.841 -11822.3 -47.2439 -77.4157 -41.7953 -13434.7 GPRESSURE: 105600 296.407 -162.578 -55.6422 -166.795 548.74 1.80108 100.423 -55.8893 -1106.95 PRESSAVG: 105600 629.57 -95.5026 51.8632 -95.5026 526.816 -110.322 58.3462 -108.139 -1073.92 GPRESSAVG: 105600 626.356 -91.5257 38.0739 -88.9428 538.43 -100.113 63.7131 -117.751 -1082.27 ENERGY: 105600 6398.8444 12104.6936 5019.4906 248.0779 -113655.6297 1334.1998 1.2110 0.0000 35220.5312 -53328.5812 308.5804 -88549.1125 -53144.7363 308.4060 -12539.8800 -87.2679 455709.0325 27.4895 27.5041 SMD 105700 -9.40448 -11.6934 5.60388 0 0 -89.1335 PRESSURE: 105700 -12038.1 22.9897 -15.9325 22.9897 -11999.5 -220.685 -1.97682 -213.11 -13160.9 GPRESSURE: 105700 450.469 -156.53 -107.734 149.047 423.421 -39.4029 172.682 -15.6459 -1013.37 PRESSAVG: 105700 648.22 -74.0464 30.4536 -74.0464 471.972 -122.391 38.5283 -115.422 -1210.01 GPRESSAVG: 105700 643.773 -84.6517 31.5928 -79.5121 464.36 -122.691 42.1866 -118.1 -1207.66 ENERGY: 105700 6457.3553 12234.8243 5078.5640 262.8944 -113745.4849 1364.2847 1.6496 0.0000 35177.2631 -53168.6495 308.2013 -88345.9126 -52981.9812 308.8241 -12399.4941 -46.4930 455662.0811 -29.9389 -33.1745 SMD 105800 -9.69772 -12.1593 5.80893 0 0 -103.449 PRESSURE: 105800 -11816.7 -166.801 217.878 -166.801 -11625.1 107.421 229.209 108.904 -13871.2 GPRESSURE: 105800 716.644 -39.0999 121.904 -228.925 668.901 -76.2694 224.003 94.3216 -1255.01 PRESSAVG: 105800 710.297 -124.857 24.8285 -124.857 619.314 -90.6478 36.0973 -82.431 -1192.72 GPRESSAVG: 105800 703.942 -107.181 22.0506 -130.497 614.54 -94.5576 35.9778 -77.8815 -1188.47 ENERGY: 105800 6362.5421 12330.8508 4990.3805 248.9837 -113652.6924 1186.3976 0.6718 0.0000 35256.8896 -53275.9763 308.8989 -88532.8659 -53089.3349 308.9606 -12437.6688 43.5113 455164.3054 45.6296 43.3388 SMD 105900 -9.04057 -12.3704 5.76833 0 0 -100.698 PRESSURE: 105900 -11749.6 -222.686 -49.3067 -222.686 -11962.6 66.3218 -37.4932 69.1291 -13216.2 GPRESSURE: 105900 639.816 -118.858 126.814 -41.5375 253.077 -58.8781 149.456 -74.454 -1165.73 PRESSAVG: 105900 668.272 -59.8027 -32.7872 -59.8027 559.369 -75.6115 -23.4632 -75.6186 -1221.98 GPRESSAVG: 105900 675.141 -64.4098 -34.0324 -39.454 553.551 -78.6782 -20.8918 -78.5667 -1219.34 ENERGY: 105900 6438.5871 12338.8112 5057.4432 254.0522 -113889.0220 1419.8940 1.1157 0.0000 35005.2096 -53373.9091 306.6939 -88379.1187 -53191.5657 307.7499 -12309.4679 -90.9443 454662.8107 1.8875 3.1175 SMD 106000 -8.50917 -12.363 5.40626 0 0 -75.611 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 106000 -11422.9 -130.379 -75.2928 -130.379 -11400 402.153 -64.8177 400.31 -13012.3 GPRESSURE: 106000 863.743 -13.7246 203.529 25.745 686.027 290.433 61.0337 199.963 -942.145 PRESSAVG: 106000 600.525 -48.0662 -65.8024 -48.0662 569.037 15.3309 -52.9691 15.2146 -1131.92 GPRESSAVG: 106000 604.039 -43.9762 -61.2097 -55.9828 573.263 11.4314 -60.0141 12.534 -1146.28 TIMING: 106000 CPU: 2460.58, 0.0232121/step Wall: 2460.58, 0.0232121/step, 38.0034 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106000 6355.2624 12176.7181 5050.9556 262.6378 -113721.5049 1264.1783 1.3078 0.0000 35251.5006 -53358.9444 308.8517 -88610.4450 -53176.8619 308.1266 -11945.0625 202.5415 454654.0626 12.5467 10.3397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES SMD 106100 -9.39915 -12.375 5.4483 0 0 -78.6015 PRESSURE: 106100 -12204.7 -252.376 -56.3068 -252.376 -11925.8 194.033 -46.7285 203.245 -13270.4 GPRESSURE: 106100 168.599 -66.263 21.1262 86.6713 106.372 69.0678 -54.1909 -119.105 -1273.86 PRESSAVG: 106100 541.777 -4.04745 -17.2067 -4.04745 593.912 -66.88 -6.73556 -62.8098 -1168.36 GPRESSAVG: 106100 539.435 -0.854606 -22.8859 -16.0963 592.165 -69.9846 -1.99514 -55.032 -1164.3 ENERGY: 106100 6360.9594 12293.3924 5076.9417 246.3680 -113635.6556 1353.8535 1.6853 0.0000 35036.0057 -53266.4496 306.9637 -88302.4553 -53081.4587 308.2009 -12466.9628 -332.9635 455215.1523 -10.8910 -10.8986 SMD 106200 -9.72021 -12.3536 5.66334 0 0 -93.612 PRESSURE: 106200 -11148.9 251.91 -21.6138 251.91 -10972.8 439.889 -11.789 436.015 -12462.9 GPRESSURE: 106200 1192.73 195.462 177.984 297.632 993.174 283.082 -40.0462 201.291 -481.926 PRESSAVG: 106200 464.928 -94.3929 -44.7417 -94.3929 615.787 50.7602 -34.4166 55.5606 -1102.97 GPRESSAVG: 106200 460.601 -103.134 -29.4763 -86.779 621.223 65.0096 -34.9547 44.3407 -1101.91 ENERGY: 106200 6356.0761 12238.0836 5084.7061 254.3763 -114037.4397 1543.3118 2.3009 0.0000 35307.5144 -53251.0705 309.3425 -88558.5849 -53062.5809 308.1849 -11528.1954 567.9916 454306.5039 -7.4184 -6.6952 SMD 106300 -9.72599 -12.1894 5.53982 0 0 -85.099 PRESSURE: 106300 -12096.6 -87.0445 234.654 -87.0445 -11133 171.666 248.545 164.039 -13018.9 GPRESSURE: 106300 16.1177 -224.658 423.51 -227.405 592.175 47.6463 86.7782 -16.0391 -1114.14 PRESSAVG: 106300 606.296 -54.2628 30.6975 -54.2628 524.236 20.7638 41.3013 15.1514 -1117 GPRESSAVG: 106300 611.532 -57.5523 23.4366 -56.2253 519.79 9.42982 39.1215 22.4298 -1111.26 ENERGY: 106300 6488.9527 12298.2083 4989.8432 236.2022 -113478.1396 1105.5124 2.2331 0.0000 35131.0112 -53226.1766 307.7961 -88357.1878 -53041.5913 308.6032 -12082.8508 -168.6153 455770.4406 4.5111 6.6877 SMD 106400 -9.45148 -12.4054 5.38169 0 0 -74.1818 PRESSURE: 106400 -11874 28.9597 -194.57 28.9597 -11431.3 152.035 -188.046 148.27 -13297.6 GPRESSURE: 106400 540.428 -48.0279 149.534 -176.223 554.473 -46.1409 -164.73 44.0124 -1126.71 PRESSAVG: 106400 588.902 -68.324 81.5176 -68.324 526.468 73.8059 91.494 65.5429 -1168.66 GPRESSAVG: 106400 587.72 -64.9022 75.7252 -70.7082 533.393 90.6074 92.9496 72.2978 -1171.65 ENERGY: 106400 6433.5540 12168.7604 5002.4384 259.9112 -113780.7900 1225.1036 0.8800 0.0000 35493.2446 -53196.8978 310.9697 -88690.1424 -53005.4065 309.0950 -12200.9759 -10.6012 455220.1083 -17.7635 -16.8462 SMD 106500 -9.47336 -12.6206 5.19433 0 0 -61.2341 PRESSURE: 106500 -11154.9 -27.6366 119.553 -27.6366 -11621.8 124.23 128.094 129.308 -12647.8 GPRESSURE: 106500 953.244 -177.61 122.609 -131.862 658.86 -82.0483 139.795 51.1142 -771.537 PRESSAVG: 106500 694.784 -81.7934 27.6552 -81.7934 439.67 -54.3641 36.1898 -51.1017 -1071.96 GPRESSAVG: 106500 697.652 -81.4298 39.4745 -71.6381 435.236 -74.5562 34.5399 -51.2363 -1062.89 ENERGY: 106500 6356.1206 12219.5263 5040.0081 267.2372 -113400.3003 1061.4054 1.2321 0.0000 35230.8091 -53223.9614 308.6704 -88454.7705 -53033.4794 309.4255 -11808.1634 280.1890 455526.6625 20.8330 23.3318 SMD 106600 -9.7439 -12.8028 5.49749 0 0 -82.3668 PRESSURE: 106600 -11713.2 177.286 196.821 177.286 -11502.7 225.723 198.965 231.366 -12554.6 GPRESSURE: 106600 895.446 26.4681 234.211 -31.6106 885.322 117.233 319.93 12.7372 -651.63 PRESSAVG: 106600 646.75 -98.6864 -15.7024 -98.6864 362.762 -81.6631 -11.7748 -75.8353 -1030.73 GPRESSAVG: 106600 642.516 -107.889 -23.407 -101.188 368.258 -68.4681 -9.11967 -84.8947 -1033.35 ENERGY: 106600 6481.7213 12272.0366 5032.7248 237.2301 -113865.4540 1276.9877 0.8311 0.0000 35319.9294 -53243.9928 309.4513 -88563.9223 -53059.1781 309.0360 -11923.5057 376.3797 454337.9432 -7.0714 -7.5261 SMD 106700 -10.1534 -12.8703 5.76437 0 0 -100.979 PRESSURE: 106700 -12241.2 -206.713 -184.568 -206.713 -12400.9 -249.738 -180.039 -228.138 -14386.2 GPRESSURE: 106700 473.863 -247.437 -60.3242 -216.219 278.226 -125.748 -140.513 -279.183 -1931.62 PRESSAVG: 106700 699.318 -119.921 101.247 -119.921 338.757 -8.75711 105.032 1.70174 -1075.18 GPRESSAVG: 106700 705.234 -116.798 109.628 -119.068 343.661 -2.29404 95.3313 -1.59946 -1077.86 ENERGY: 106700 6460.8680 12313.5533 5008.7432 251.0485 -113627.7044 1126.3130 1.7462 0.0000 35189.2411 -53276.1911 308.3062 -88465.4322 -53084.4789 309.1810 -13009.4384 -393.1766 453843.3247 -12.3682 -9.6542 SMD 106800 -9.99459 -13.2083 5.93586 0 0 -112.963 PRESSURE: 106800 -11910.9 350.852 -24.3161 350.852 -12589.7 3.62527 -29.8315 20.9569 -13961.8 GPRESSURE: 106800 550.552 127.259 -45.7993 149.332 95.7583 -128.802 92.9008 -5.54805 -1559.3 PRESSAVG: 106800 770.651 -133.381 29.0165 -133.381 447.258 -77.4885 28.874 -57.6745 -1124 GPRESSAVG: 106800 764.708 -120.315 20.0359 -141.651 435.248 -89.6974 33.0969 -47.941 -1118.4 ENERGY: 106800 6359.4558 12436.1246 5046.6014 236.2242 -113700.5197 1060.7628 1.5660 0.0000 35210.3645 -53349.4204 308.4913 -88559.7849 -53156.6589 308.3197 -12820.7836 -304.3301 454052.6312 31.3024 27.1850 SMD 106900 -9.97191 -13.4862 5.70875 0 0 -97.2532 PRESSURE: 106900 -11450.5 -182.243 -283.323 -182.243 -12063.1 296.461 -280.38 311.819 -13129.9 GPRESSURE: 106900 715.419 -139.956 -318.556 -65.1192 352.743 -17.2126 -267.753 132.065 -984.055 PRESSAVG: 106900 651.118 -88.8793 88.7955 -88.8793 382.346 -53.4748 86.2878 -36.3898 -974.795 GPRESSAVG: 106900 635.365 -109.981 88.2314 -78.3791 383.081 -57.4915 83.1102 -39.4376 -981.083 ENERGY: 106900 6452.4152 12377.0602 5107.7226 249.0299 -113433.2598 881.7250 2.2264 0.0000 34993.3953 -53369.6852 306.5904 -88363.0806 -53187.3318 309.4285 -12214.5117 28.0358 453936.3705 19.5565 12.4545 SMD 107000 -9.53187 -13.5976 5.48632 0 0 -81.8687 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 107000 -12057.7 -446.325 19.0448 -446.325 -11606.3 138.65 18.9459 156.928 -12682.1 GPRESSURE: 107000 402.229 -150.022 30.7044 -185.972 614.44 77.6203 -10.2308 79.1505 -569.697 PRESSAVG: 107000 527.592 -90.2207 63.7994 -90.2207 402.576 135.391 64.6711 151.522 -980.272 GPRESSAVG: 107000 541.066 -79.1263 66.9183 -89.8628 403.821 142.061 71.3341 146.965 -989.805 TIMING: 107000 CPU: 2483.85, 0.0232631/step Wall: 2483.85, 0.0232631/step, 38.0804 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 107000 6468.8011 12190.5346 5046.8609 253.2180 -113761.8235 1220.2233 2.7618 0.0000 35306.7656 -53272.6583 309.3359 -88579.4239 -53092.0264 308.7458 -12115.3685 148.9909 453984.8794 -16.7014 -14.9728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES SMD 107100 -9.58316 -13.3175 5.33301 0 0 -71.286 PRESSURE: 107100 -11261.9 -145.669 267.796 -145.669 -11404.8 -269.396 264.218 -247.967 -12165.5 GPRESSURE: 107100 758.39 -92.4101 -8.67974 -188.195 534.559 -372.881 -39.8608 -109.733 -150.851 PRESSAVG: 107100 640.409 -41.3586 113.681 -41.3586 347.601 12.5004 112.213 30.3815 -1047.35 GPRESSAVG: 107100 644.267 -41.2614 119.007 -41.9195 348.194 6.58048 106.815 38.1917 -1048.44 ENERGY: 107100 6468.9874 12241.3130 5011.4793 232.0280 -113779.4880 1365.1905 2.0575 0.0000 35181.4370 -53276.9953 308.2379 -88458.4323 -53089.7711 309.1600 -11610.7288 380.6995 454200.3090 -19.7808 -18.6603 SMD 107200 -9.35865 -12.9565 5.52126 0 0 -84.4353 PRESSURE: 107200 -11791.2 -179.839 -244.888 -179.839 -12084.3 60.046 -250.073 70.3311 -12877.8 GPRESSURE: 107200 486.641 62.0648 -209.581 -32.1829 213.415 11.484 -315.466 68.7831 -987.881 PRESSAVG: 107200 621.505 -46.6519 78.6125 -46.6519 337.46 -26.3282 74.2119 -6.95763 -992.273 GPRESSAVG: 107200 619.437 -44.0402 69.709 -57.7459 337.01 -25.8885 77.3488 -4.09425 -975.906 ENERGY: 107200 6436.4973 12325.8243 5045.0192 249.4854 -113808.8138 1213.8856 1.2049 0.0000 35342.5967 -53194.3004 309.6499 -88536.8972 -53005.2870 309.2400 -12251.1268 -95.9415 454430.6132 -11.1029 -6.4860 SMD 107300 -9.30106 -12.5673 5.73576 0 0 -99.4079 PRESSURE: 107300 -12192.8 -437.698 175.303 -437.698 -11922.6 -318 170.938 -302.009 -13320.6 GPRESSURE: 107300 181.499 -96.2006 179.214 -31.0833 313.862 -26.0378 365.687 -131.569 -1051.75 PRESSAVG: 107300 582.575 -67.3596 113.994 -67.3596 508.011 7.52961 108.98 17.3953 -1031.8 GPRESSAVG: 107300 592.854 -70.3014 121.858 -53.9435 512.35 17.2639 111.976 9.21912 -1041.72 ENERGY: 107300 6460.8722 12342.0384 5072.8152 248.3374 -113937.3208 1326.3549 1.0129 0.0000 35332.7746 -53153.1152 309.5638 -88485.8898 -52970.9603 309.8615 -12478.6858 -185.4636 454902.4812 19.5957 21.1615 SMD 107400 -9.43425 -12.2122 6.06865 0 0 -122.606 PRESSURE: 107400 -11954 -268.445 688.374 -268.445 -11519.4 -356.881 680.6 -338.504 -13313.7 GPRESSURE: 107400 474.724 -151.887 344.818 -94.9398 721.543 -198.608 232.038 -125.891 -1153.23 PRESSAVG: 107400 588.734 -52.075 93.7364 -52.075 512.58 -66.8874 88.8139 -50.0179 -1096.58 GPRESSAVG: 107400 586.484 -51.426 84.8635 -53.3276 511.337 -79.4795 83.0064 -35.9935 -1097.54 ENERGY: 107400 6426.4514 12304.0973 5083.8286 237.1774 -113679.6314 1245.6470 2.3537 0.0000 35113.4968 -53266.5791 307.6426 -88380.0759 -53079.7777 309.2880 -12262.3656 14.3467 454437.5965 1.5786 0.0936 SMD 107500 -9.48791 -11.9279 5.90892 0 0 -111.578 PRESSURE: 107500 -12246.5 174.12 -76.0191 174.12 -11973.8 -203.966 -81.745 -193.781 -12897.7 GPRESSURE: 107500 692.623 48.9097 -108.419 158.754 772.807 23.6436 65.3113 -23.1858 -751.291 PRESSAVG: 107500 470.068 -16.9252 114.877 -16.9252 466.192 -133.414 108.705 -115.461 -1012.63 GPRESSAVG: 107500 460.135 -20.5311 128.719 -30.5636 469.398 -132.364 109.014 -123.854 -1004.86 ENERGY: 107500 6473.0923 12183.9720 5070.0939 249.2861 -113773.4934 1281.7335 1.1538 0.0000 35297.0934 -53217.0684 309.2512 -88514.1617 -53031.6566 308.9605 -12372.6370 238.0462 454410.4025 -25.4566 -25.1102 SMD 107600 -9.41952 -11.9668 5.41209 0 0 -77.128 PRESSURE: 107600 -11892.5 35.3008 155.242 35.3008 -12187.5 -263.199 147.229 -259.489 -13596.7 GPRESSURE: 107600 519.168 92.9899 313.683 83.4673 186.974 -169.425 291.855 -216.253 -1649.99 PRESSAVG: 107600 649.516 -52.183 36.1483 -52.183 421.107 -88.2372 27.3669 -82.1526 -1043.93 GPRESSAVG: 107600 650.118 -42.1146 28.4324 -51.8782 410.912 -90.8706 38.1307 -76.1834 -1058.78 ENERGY: 107600 6405.6581 12294.9312 5080.0787 238.9187 -113593.4436 1260.6404 1.2724 0.0000 35116.5030 -53195.4409 307.6690 -88311.9439 -53003.2218 308.8542 -12558.8776 -314.6172 455227.8078 8.8973 0.7509 SMD 107700 -9.38498 -12.2294 5.18402 0 0 -61.3513 PRESSURE: 107700 -11258.4 -230.334 75.8048 -230.334 -12136.6 26.0062 71.8735 29.5306 -13233 GPRESSURE: 107700 799.545 -222.366 21.7076 -232.392 314.091 -53.5829 114.939 -121.485 -959.637 PRESSAVG: 107700 728.014 -87.1166 178.691 -87.1166 297.161 -106.043 171.11 -104.159 -1012.84 GPRESSAVG: 107700 719.837 -78.6597 172.343 -84.2906 300.506 -95.9863 168.876 -126.539 -1011.48 ENERGY: 107700 6351.8375 12144.7307 5101.3271 235.0159 -113926.3925 1404.3078 0.5297 0.0000 35433.5900 -53255.0538 310.4471 -88688.6438 -53066.9178 308.5581 -12209.3285 51.3330 455135.6068 4.1109 2.9535 SMD 107800 -9.00422 -12.3526 5.05804 0 0 -52.6681 PRESSURE: 107800 -10946.5 103.222 111.684 103.222 -11636.6 11.4946 111.826 17.167 -13024.4 GPRESSURE: 107800 960.251 65.1391 -12.9059 164.583 702.156 -27.5153 240.963 50.3528 -1145.86 PRESSAVG: 107800 687.474 22.8983 57.0467 22.8983 382.952 2.22422 54.6263 7.81055 -1090.49 GPRESSAVG: 107800 688.97 7.68105 64.914 31.9598 383.122 -3.64704 48.6228 16.1483 -1082.95 ENERGY: 107800 6357.6393 12358.6627 5115.4336 253.8344 -113577.1866 1166.8120 0.1453 0.0000 35146.3329 -53178.3264 307.9303 -88324.6593 -52990.1468 308.8175 -11869.1701 172.1819 455364.5108 -6.6866 -3.6180 SMD 107900 -9.01365 -12.4737 5.4686 0 0 -81.2625 PRESSURE: 107900 -11878.6 43.4162 269.453 43.4162 -11639.4 -209.948 267.834 -201.683 -13373.6 GPRESSURE: 107900 365.06 -5.23766 312.673 85.1469 493.82 -298.829 179.77 -65.8008 -1556.45 PRESSAVG: 107900 588.978 7.68732 58.4026 7.68731 386.273 -155.384 57.836 -150.505 -1053.8 GPRESSAVG: 107900 589.648 6.75244 54.4548 3.09121 384.353 -155.318 58.5583 -136.502 -1051.85 ENERGY: 107900 6451.4488 12209.5586 5079.3597 257.2994 -113471.4225 1086.9883 0.5360 0.0000 35272.7836 -53113.4483 309.0382 -88386.2318 -52924.4555 309.1390 -12297.2203 -232.5242 454653.3665 -26.1825 -25.9499 SMD 108000 -9.63345 -12.6806 5.64368 0 0 -93.4966 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 108000 -11266.7 197.113 -373.897 197.113 -11380.5 -132.463 -374.374 -124.504 -12223.4 GPRESSURE: 108000 812.91 47.0142 -113.482 136.794 714.554 -26.8993 -203.94 -73.0955 -537.299 PRESSAVG: 108000 613.798 87.467 60.0043 87.467 450.335 -121.788 58.9536 -112.896 -978.598 GPRESSAVG: 108000 624.246 81.692 65.9181 94.8211 454.344 -110.168 59.042 -118.762 -985.458 TIMING: 108000 CPU: 2507.3, 0.0234507/step Wall: 2507.3, 0.0234507/step, 38.381 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108000 6406.5053 12314.0963 5128.2953 267.4598 -113591.8923 1160.2176 0.7193 0.0000 35235.2521 -53079.3466 308.7094 -88314.5988 -52890.6814 309.6585 -11623.5256 330.0549 453999.3223 28.5118 31.0443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES SMD 108100 -9.14167 -12.3182 5.88857 0 0 -110.58 PRESSURE: 108100 -12360.8 502.841 -352.325 502.841 -12052.2 234.143 -367.024 252.8 -13201 GPRESSURE: 108100 -88.2691 250.178 -152.147 202.506 289.267 108.227 15.4865 57.2736 -1326.17 PRESSAVG: 108100 505.086 20.9546 -104.673 20.9546 470.459 -115.954 -114.653 -104.772 -884.42 GPRESSAVG: 108100 509.296 29.552 -107.831 12.5711 468.621 -117.299 -113.767 -108.277 -874.622 ENERGY: 108100 6442.9245 12150.6319 5088.2085 257.2341 -113516.8253 1104.8211 1.7240 0.0000 35437.3024 -53033.9789 310.4796 -88471.2812 -52848.3058 309.9191 -12538.0030 -375.0582 455028.2237 30.3748 34.4319 SMD 108200 -9.12043 -12.0125 6.08859 0 0 -124.547 PRESSURE: 108200 -12566.6 431.192 -76.598 431.192 -11493.2 194.759 -83.9559 218.282 -12655.8 GPRESSURE: 108200 314.474 304.249 89.9756 95.7197 923.564 -2.29157 153.281 138.686 -965.224 PRESSAVG: 108200 326.814 126.069 -44.9758 126.069 552.376 -2.44169 -59.5219 15.4467 -944.281 GPRESSAVG: 108200 317.709 127.22 -35.3027 132.065 559.471 -10.1919 -60.0403 15.5105 -945.545 ENERGY: 108200 6437.6548 12339.6489 5129.8040 251.8952 -113336.1521 959.7446 2.7372 0.0000 35320.8447 -52893.8228 309.4593 -88214.6675 -52710.1051 309.7404 -12238.5564 90.9381 455638.5792 -21.6969 -22.7887 LDB: ============= START OF LOAD BALANCING ============== 2556.35 LDB: ============== END OF LOAD BALANCING =============== 2556.35 SMD 108300 -9.92561 -12.3643 5.84156 0 0 -107.453 PRESSURE: 108300 -11982.4 124.452 -257.375 124.452 -11424.8 -121.645 -270.543 -96.5229 -13113.3 GPRESSURE: 108300 617.105 133.789 65.2222 -31.3513 881.138 -186.758 -90.0941 -23.9454 -733.096 PRESSAVG: 108300 501.435 95.3433 -63.2802 95.3433 579.786 -14.6699 -73.2544 10.7167 -990.639 GPRESSAVG: 108300 511.237 85.2065 -55.2142 96.2701 563.905 -11.5271 -82.2576 15.2531 -997.457 ENERGY: 108300 6371.8642 12412.9887 5042.1677 245.8924 -113407.9503 1084.6498 2.3399 0.0000 35357.4058 -52890.6418 309.7796 -88248.0475 -52708.6308 310.1228 -12173.4889 255.0490 455915.3284 30.1941 25.8951 LDB: ============= START OF LOAD BALANCING ============== 2558.67 LDB: TIME 2558.67 LOAD: AVG 1.53421 MAX 1.57902 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25361 LDB: TIME 2558.67 LOAD: AVG 1.53421 MAX 1.57902 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25361 LDB: ============== END OF LOAD BALANCING =============== 2558.67 SMD 108400 -10.3045 -12.699 5.49362 0 0 -83.3483 PRESSURE: 108400 -11423.6 50.742 -264.084 50.742 -11485 -306.407 -269.112 -285.763 -12851.8 GPRESSURE: 108400 908.324 -138.33 -194.617 21.8229 1030.09 -252.803 8.52528 -140.075 -802.331 PRESSAVG: 108400 379.306 -7.17948 -23.8355 -7.17948 433.549 -89.1249 -31.7517 -67.7306 -945.679 GPRESSAVG: 108400 369.142 1.78835 -49.8068 -15.9156 438.97 -87.5628 -21.0315 -67.9616 -941.658 ENERGY: 108400 6382.6362 12357.4287 5017.8318 246.0329 -113721.4547 1557.5823 1.2429 0.0000 35283.3312 -52875.3689 309.1306 -88158.7001 -52694.0076 309.9383 -11920.1254 378.6956 455480.3520 -44.2745 -44.5152 SMD 108500 -9.32042 -12.8553 5.35276 0 0 -73.6308 PRESSURE: 108500 -12108.4 290.421 -139.217 290.421 -12421.4 -399.269 -144.632 -378.594 -12722 GPRESSURE: 108500 334.717 68.632 -18.5859 47.7759 151.69 -241.757 -68.1069 -62.0275 -1116.5 PRESSAVG: 108500 486.467 -48.7373 -21.3694 -48.7373 500.286 -227.723 -26.3135 -206.094 -927.493 GPRESSAVG: 108500 491.745 -49.6636 -5.768 -53.4717 503.001 -222.831 -33.2845 -206.348 -926.815 ENERGY: 108500 6426.8331 12387.2946 5107.4441 244.8632 -113580.6950 1285.4913 1.2404 0.0000 35238.2764 -52889.2518 308.7359 -88127.5282 -52712.2822 310.4744 -12417.2902 -210.0294 456552.2759 19.7536 22.6435 SMD 108600 -9.38096 -12.1979 5.16873 0 0 -60.9145 PRESSURE: 108600 -12618.1 -41.8412 -334.1 -41.8412 -11756.2 -447.753 -332.407 -430.899 -13422 GPRESSURE: 108600 198.954 -263.992 -2.50025 -51.3393 513.013 -215.238 -10.555 -3.21491 -1223.06 PRESSAVG: 108600 475.579 -47.42 120.903 -47.42 465.367 -134.434 119.439 -116.57 -922.754 GPRESSAVG: 108600 472.199 -52.3845 123.197 -44.6945 471.573 -139.391 124.386 -116.835 -928.173 ENERGY: 108600 6479.0656 12359.6825 5011.7081 235.2878 -113725.1853 1393.0245 0.9851 0.0000 35412.8340 -52832.5977 310.2652 -88245.4316 -52651.3256 310.7532 -12598.7534 -170.3643 455614.5995 6.0639 5.1997 SMD 108700 -10.1174 -12.0695 5.79311 0 0 -104.365 PRESSURE: 108700 -12010.4 -220.703 -269.724 -220.703 -11430 39.1184 -261.181 48.4951 -12693.8 GPRESSURE: 108700 745.403 -296.755 35.0981 -434.503 1044.43 41.9375 -42.0166 169.256 -674.841 PRESSAVG: 108700 434.975 -119.552 84.9052 -119.552 600.342 -118.87 92.3162 -104.44 -1089.15 GPRESSAVG: 108700 431.163 -106.69 83.1387 -122.574 594.144 -117.879 93.8059 -115.721 -1079.92 ENERGY: 108700 6354.0947 12369.6748 5037.2699 243.5548 -113576.7257 1387.6040 0.8026 0.0000 35357.1122 -52826.6126 309.7770 -88183.7248 -52646.5562 311.4267 -12044.7152 371.6637 455279.0608 -17.9437 -18.2049 SMD 108800 -9.78933 -12.0605 5.39809 0 0 -76.9887 PRESSURE: 108800 -11936.6 -158.066 -41.0456 -158.066 -12252.4 -156.906 -33.0858 -140.827 -12806.8 GPRESSURE: 108800 328.545 -166.31 -12.0099 -18.9418 310.804 -124.048 -75.7923 -66.608 -1013.32 PRESSAVG: 108800 529.627 -182.45 18.5772 -182.45 520.515 -155.373 26.6156 -144.577 -1039.49 GPRESSAVG: 108800 532.071 -184.812 23.7181 -176.26 521.486 -155.127 13.5912 -138.038 -1042.96 ENERGY: 108800 6385.6128 12412.8372 5025.8150 248.0475 -113049.7101 997.4916 1.2315 0.0000 35158.4784 -52820.1961 308.0367 -87978.6745 -52641.5892 309.8823 -12331.9240 -124.6581 456361.8658 3.5514 3.5325 SMD 108900 -9.09041 -12.6436 5.36109 0 0 -74.4875 PRESSURE: 108900 -12063.3 -215.485 -114.272 -215.485 -11870.9 -123.34 -107.065 -105.007 -13304 GPRESSURE: 108900 471.223 -247.213 50.989 -162.102 412.727 41.3723 64.5491 118.554 -1177.42 PRESSAVG: 108900 478.277 -130.532 71.5686 -130.532 509.794 -109.29 80.835 -88.6223 -977.028 GPRESSAVG: 108900 473.083 -135.083 56.8869 -124.655 506.685 -108.973 91.7854 -88.851 -976.069 ENERGY: 108900 6438.6184 12280.9415 5053.9065 253.5503 -113352.8610 1218.2433 1.5182 0.0000 35346.7682 -52759.3145 309.6864 -88106.0827 -52573.2098 310.1260 -12412.7424 -97.8232 456868.8961 3.6810 1.2331 SMD 109000 -9.10148 -12.9787 5.56601 0 0 -88.7945 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 109000 -11945.9 -201.183 -101.654 -201.183 -10761.6 -298.255 -96.78 -292.26 -12561.1 GPRESSURE: 109000 497.946 -226.562 251.885 -49.9853 1018.5 -236.192 9.37685 -422.448 -686.076 PRESSAVG: 109000 380.64 -10.5314 75.8951 -10.5314 522.37 -77.868 82.2478 -64.4076 -986.775 GPRESSAVG: 109000 386.838 -15.854 83.178 -8.69711 511.012 -79.8963 73.3527 -67.1691 -995.456 TIMING: 109000 CPU: 2530.48, 0.0231857/step Wall: 2530.48, 0.0231857/step, 37.9408 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109000 6366.7705 12333.9202 5090.8891 255.0153 -113421.7904 1314.3128 1.1347 0.0000 35405.4118 -52654.3360 310.2002 -88059.7478 -52465.4685 309.9645 -11756.1663 276.7912 455327.3629 -27.9218 -32.5353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES SMD 109100 -9.73462 -12.4829 5.92331 0 0 -113.689 PRESSURE: 109100 -11886.8 -238.383 -5.34546 -238.383 -11354.8 -310.752 -2.86078 -295.735 -13480.7 GPRESSURE: 109100 194.441 -215.103 68.235 -141.297 350.909 -346.498 73.6415 -261.732 -1629.07 PRESSAVG: 109100 525.236 -134.167 156.662 -134.167 636.974 -105.775 159.026 -96.433 -1197.25 GPRESSAVG: 109100 523.079 -136.681 155.394 -142.948 640.807 -114.164 174.031 -88.3226 -1190.53 ENERGY: 109100 6372.5114 12257.1978 5024.0227 244.9308 -113393.7192 1212.7241 1.1289 0.0000 35627.7107 -52653.4929 312.1478 -88281.2036 -52461.8240 310.3848 -12240.7688 -361.2403 456564.0172 -11.6799 -8.8810 SMD 109200 -9.8199 -11.8307 5.87013 0 0 -110.064 PRESSURE: 109200 -11205.9 -144.529 268.134 -144.529 -10763.1 -231.432 275.057 -208.233 -12399.6 GPRESSURE: 109200 1170.39 -44.2925 110.621 -99.8075 1071.69 -223.944 153.158 -402.161 -424.012 PRESSAVG: 109200 525.853 -116.925 81.2066 -116.925 539.751 -121.392 88.5713 -104.777 -1163 GPRESSAVG: 109200 530.962 -117.42 78.0231 -114.217 552.613 -115.215 81.2065 -103.487 -1157.21 ENERGY: 109200 6394.7869 12282.0673 5001.5135 246.1821 -113537.3596 1536.5773 1.5968 0.0000 35415.8018 -52658.8338 310.2912 -88074.6356 -52472.9386 311.0133 -11456.2073 606.0201 455661.4578 -32.4643 -24.5452 SMD 109300 -9.52756 -11.8984 5.35664 0 0 -74.4564 PRESSURE: 109300 -11905.4 164.176 401.132 164.176 -11482.1 -83.8744 403.608 -65.0402 -13370.8 GPRESSURE: 109300 498.35 -18.9697 358.862 -7.29482 436.499 -108.732 185.987 -84.4916 -1333.77 PRESSAVG: 109300 636.639 -32.1201 130.551 -32.1201 555.947 -174.481 135.5 -154.797 -1158.31 GPRESSAVG: 109300 635.904 -30.0895 133.977 -17.9755 551.7 -172.118 125.633 -153.66 -1160.88 ENERGY: 109300 6378.9424 12329.5380 5055.7253 245.6034 -113328.0451 1240.7981 1.0228 0.0000 35435.7044 -52640.7107 310.4656 -88076.4151 -52448.6013 310.7280 -12252.7698 -132.9738 456486.8721 11.4259 8.9068 SMD 109400 -9.39717 -12.5082 5.19098 0 0 -63.0162 PRESSURE: 109400 -12054.1 -333.523 111.772 -333.523 -11644.1 -190.513 102.229 -174.927 -13132.1 GPRESSURE: 109400 385.317 -180.862 153.961 -291.777 601.997 -198.445 179.897 -78.903 -873.79 PRESSAVG: 109400 585.216 -29.9296 143.866 -29.9296 459.912 -111.176 139.576 -93.9541 -1025.17 GPRESSAVG: 109400 579.215 -26.8626 152.39 -46.2672 464.29 -112.71 147.643 -93.3751 -1026.86 ENERGY: 109400 6468.0136 12154.3779 5038.3456 237.0668 -113343.6307 1309.8333 0.9956 0.0000 35396.4137 -52738.5842 310.1214 -88134.9979 -52552.3798 309.6701 -12276.7495 37.8414 456408.8799 6.6513 5.5480 SMD 109500 -10.0547 -12.3308 5.51917 0 0 -85.8882 PRESSURE: 109500 -11374.5 110.914 -276.336 110.914 -11768.7 -194.154 -278.764 -184.403 -13402.9 GPRESSURE: 109500 738.178 39.2497 -45.2454 -0.616085 646.715 -174.768 49.4214 -73.4834 -890.814 PRESSAVG: 109500 508.96 -90.5546 163.687 -90.5546 605.331 -85.0303 158.785 -73.7475 -1058.07 GPRESSAVG: 109500 515.496 -88.4444 158.615 -83.5504 599.988 -85.9166 160.469 -80.0313 -1061.58 ENERGY: 109500 6323.9791 12306.2038 5052.3952 250.5518 -112993.8882 1037.1426 1.2103 0.0000 35322.1337 -52700.2718 309.4706 -88022.4055 -52506.2820 309.9592 -12182.0456 164.6930 456426.9101 18.7388 17.9663 SMD 109600 -10.6292 -12.3878 6.13689 0 0 -128.876 PRESSURE: 109600 -11409.3 -300.12 147.619 -300.12 -11484.8 -271.509 146.798 -260.737 -13053.2 GPRESSURE: 109600 826.033 -193.231 59.9178 -200.787 642.03 -397.16 106.546 -293.385 -784.948 PRESSAVG: 109600 613.248 -82.4693 154.636 -82.4693 452.405 -77.1395 152.918 -63.6768 -979.216 GPRESSAVG: 109600 598.285 -89.2216 150.304 -71.1168 453.114 -70.1972 146.361 -67.6973 -980.686 ENERGY: 109600 6384.7680 12201.0821 5087.5158 248.2325 -113172.4372 1318.6353 0.3886 0.0000 35227.9485 -52703.8663 308.6454 -87931.8148 -52516.7071 309.7703 -11982.4175 227.7047 455782.4548 28.8123 23.5714 SMD 109700 -10.3273 -12.667 6.07989 0 0 -124.985 PRESSURE: 109700 -11967.4 -114.417 252.677 -114.417 -11522.6 -50.709 257.484 -38.4888 -13169.8 GPRESSURE: 109700 287.604 -1.66503 86.6814 -14.6449 308.659 -82.5711 21.0738 -44.0998 -1387.34 PRESSAVG: 109700 569.453 -154.725 95.7305 -154.725 527.422 -5.12722 97.5987 6.23208 -1012.98 GPRESSAVG: 109700 576.298 -146.89 94.9019 -171.409 521.139 -15.095 103.156 16.481 -1018.98 ENERGY: 109700 6381.5550 12231.2988 5108.6520 275.6738 -112890.1169 952.7176 1.0094 0.0000 35161.4253 -52777.7851 308.0625 -87939.2104 -52593.7778 309.9368 -12219.9156 -263.6926 455886.1148 27.9635 26.1528 SMD 109800 -9.74968 -13.1913 5.56656 0 0 -89.389 PRESSURE: 109800 -11267.4 75.9701 286.013 75.9701 -11227.3 -467.545 285.249 -458.181 -12983.9 GPRESSURE: 109800 633.118 -105.986 210.558 -81.1096 807.561 -142.657 87.4293 -96.9295 -1064.67 PRESSAVG: 109800 492.528 -47.6491 156.731 -47.6491 506.748 -31.9842 159.093 -19.1696 -1097.75 GPRESSAVG: 109800 496.611 -44.0035 147.356 -46.9863 514.768 -19.6074 160.478 -27.1197 -1095.42 ENERGY: 109800 6422.2385 12277.2576 5025.0118 254.4746 -113017.9168 1124.9017 0.4147 0.0000 35239.6945 -52673.9234 308.7483 -87913.6179 -52492.9751 309.7951 -11826.2227 125.3352 455902.2284 -32.8246 -28.0151 SMD 109900 -9.93252 -13.079 5.19792 0 0 -63.8458 PRESSURE: 109900 -11686.5 232.701 132 232.701 -11226.7 -267.06 129.436 -252.489 -13189.4 GPRESSURE: 109900 507.87 19.7316 47.7777 31.8415 631.011 -224.418 199.77 -229.506 -1113.22 PRESSAVG: 109900 524.769 2.72121 142.722 2.72121 521.362 -61.289 140.009 -49.3699 -1017.89 GPRESSAVG: 109900 515.39 7.99153 158.165 -4.2923 522.113 -72.608 139.107 -52.4833 -1005.17 ENERGY: 109900 6474.0167 12218.9821 5054.8392 251.0788 -112857.9449 947.2629 1.0763 0.0000 35265.8706 -52644.8183 308.9776 -87910.6889 -52460.3194 310.3166 -12034.2354 8.5549 456539.5576 9.4147 10.7787 SMDTITLE: TS CURRENT_POSITION FORCE SMD 110000 -9.73887 -12.8467 5.31228 0 0 -71.8609 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 110000 -11734.5 48.4991 281.096 48.4991 -11584.3 -253.778 275.865 -242.31 -13074.2 GPRESSURE: 110000 736.307 69.6002 171.542 -52.6714 637.237 -123.158 109.692 -157.195 -1059.83 PRESSAVG: 110000 560.082 17.4725 218.597 17.4725 581.135 23.62 213.682 36.0484 -1032.65 GPRESSAVG: 110000 564.595 4.20007 211.212 20.4585 577.978 19.0107 217.227 37.6635 -1038.51 TIMING: 110000 CPU: 2553.62, 0.0231359/step Wall: 2553.62, 0.0231359/step, 37.8529 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110000 6422.5029 12186.3059 5063.4242 256.8003 -113558.3793 1317.1854 1.0585 0.0000 35654.5580 -52656.5441 312.3831 -88311.1021 -52473.3839 310.4660 -12131.0135 104.5723 455864.3486 36.1884 34.6867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES SMD 110100 -9.23526 -13.0637 5.15438 0 0 -60.9593 PRESSURE: 110100 -11796.8 -180.529 65.0056 -180.529 -11347.8 392.634 56.3803 400.63 -13045 GPRESSURE: 110100 652.168 -112.836 3.3284 -54.0526 713.291 394.589 9.30348 240.467 -922.398 PRESSAVG: 110100 589.283 -125.373 124.943 -125.373 377.046 60.4571 116.032 73.123 -1065.17 GPRESSAVG: 110100 592.488 -124.57 132.412 -118.847 374.867 61.7994 111.575 72.3647 -1070.87 ENERGY: 110100 6464.0798 12281.9557 5093.3427 224.9311 -113154.5553 1084.2481 0.4638 0.0000 35331.3789 -52674.1552 309.5516 -88005.5341 -52487.9598 310.5332 -12063.1770 147.6870 456339.5089 -32.9457 -34.5046 SMD 110200 -9.2713 -12.8706 5.38727 0 0 -77.2101 PRESSURE: 110200 -11032.8 -214.768 200.859 -214.768 -11554.4 -64.3567 197.497 -66.3038 -12491.2 GPRESSURE: 110200 1024.48 -13.1917 140.726 -124.176 332.973 -25.492 154.467 -103.268 -798.324 PRESSAVG: 110200 568.843 -37.0618 183.058 -37.0618 414.551 9.62879 175.57 11.4577 -929.889 GPRESSAVG: 110200 558.553 -24.1632 180.809 -39.0746 423.303 2.56314 171.241 14.2899 -922.909 ENERGY: 110200 6352.1095 12299.5424 5091.8206 251.4445 -113314.0419 1290.0546 0.1576 0.0000 35302.6175 -52726.2951 309.2996 -88028.9126 -52537.5523 310.3100 -11692.7819 186.3773 456233.3040 17.8350 19.6489 SMD 110300 -9.53938 -12.4259 5.29091 0 0 -70.5841 PRESSURE: 110300 -11853.1 -357.051 360.195 -357.051 -11420 23.1484 362.496 18.5958 -13389.1 GPRESSURE: 110300 323.266 -137.012 276.283 -79.8427 381.797 -63.7586 95.9286 -117.387 -1358.07 PRESSAVG: 110300 577.207 -118.085 158.296 -118.085 408.848 -18.6334 157.535 -21.8608 -954.939 GPRESSAVG: 110300 587.572 -133.234 145.476 -115.86 401.873 -6.21518 175.44 -22.2003 -948.018 ENERGY: 110300 6385.7148 12220.3145 5156.0809 229.6095 -113344.1450 1219.8569 0.6107 0.0000 35401.9691 -52729.9886 310.1700 -88131.9577 -52545.8414 310.3575 -12220.7350 -217.6693 455935.2173 10.3721 13.8090 SMD 110400 -9.05219 -12.8391 5.10568 0 0 -57.7844 PRESSURE: 110400 -11422.8 -193.351 380.906 -193.351 -11218.4 -84.2589 376.715 -84.8892 -13458.2 GPRESSURE: 110400 950.767 -177.137 310.43 -49.8751 656.415 -3.71476 207.057 -63.8973 -1333.94 PRESSAVG: 110400 574.35 -81.6942 120.492 -81.6942 502.261 5.04815 118.553 4.29578 -1110.67 GPRESSAVG: 110400 579.219 -74.1604 118.639 -80.2737 505.295 5.82809 112.439 2.82489 -1120.58 ENERGY: 110400 6385.8690 12317.0250 5062.6948 239.0503 -113354.7726 1191.0344 0.5405 0.0000 35345.3605 -52813.1980 309.6741 -88158.5586 -52634.0766 310.8790 -12033.1460 91.0812 455413.2681 -11.3524 -12.0212 SMD 110500 -8.80536 -12.8843 5.27035 0 0 -69.2949 PRESSURE: 110500 -11926.1 -75.2667 252.368 -75.2667 -11937.4 -297.383 250.118 -291.022 -13064 GPRESSURE: 110500 395.997 -108.252 162.501 -193.748 229.876 -22.3545 61.8094 -152.179 -1096.84 PRESSAVG: 110500 464.306 -169.261 64.9591 -169.261 512.969 -73.3793 60.5521 -70.1614 -1053.24 GPRESSAVG: 110500 459.894 -169.343 62.0283 -171.518 516.432 -77.7611 60.1913 -62.9051 -1043.19 ENERGY: 110500 6396.1559 12222.9833 5107.3275 253.1103 -112987.6002 865.5845 0.2018 0.0000 35313.1189 -52829.1181 309.3916 -88142.2370 -52641.0212 310.5342 -12309.1583 -156.9892 456440.5607 -25.3218 -22.2891 SMD 110600 -8.94529 -12.7543 5.09904 0 0 -57.4619 PRESSURE: 110600 -12480.5 138.235 234.424 138.235 -12181.7 -270.814 230.395 -263.398 -13569 GPRESSURE: 110600 7.06928 37.5727 279.039 -7.75161 319.076 -76.9134 65.4438 19.2099 -1336.14 PRESSAVG: 110600 585.779 -19.3084 143.404 -19.3084 561.08 -7.23386 140.305 -2.98328 -1085.46 GPRESSAVG: 110600 585.708 -25.8829 151.417 -23.0845 564.2 -2.29795 137.966 -10.0322 -1087.07 ENERGY: 110600 6430.7449 12194.2215 5055.9570 242.9014 -113437.4277 1184.6828 0.3434 0.0000 35529.8564 -52798.7203 311.2905 -88328.5766 -52608.8550 310.6362 -12743.6968 -336.6635 455740.8442 20.4667 20.9450 SMD 110700 -9.66352 -13.0349 5.33874 0 0 -74.1857 PRESSURE: 110700 -12309.5 52.0117 217.089 52.0117 -12078.3 -304.69 218.961 -294.586 -13339.4 GPRESSURE: 110700 41.0995 104.83 260.013 108.931 244.956 -93.8464 235.323 84.0799 -1272.3 PRESSAVG: 110700 349.258 -116.726 41.5974 -116.726 673.365 -51.7664 37.4877 -41.594 -1094.75 GPRESSAVG: 110700 345.589 -114.954 53.7731 -109.974 667.092 -54.9767 42.2296 -36.102 -1101.56 ENERGY: 110700 6417.4779 12280.1112 5047.2815 237.8100 -112930.0150 826.4549 0.2814 0.0000 35284.5986 -52835.9997 309.1417 -88120.5982 -52643.6494 310.5316 -12575.7088 -328.7496 456029.8702 -24.0426 -29.6273 SMD 110800 -10.1359 -12.7689 5.32806 0 0 -73.5126 PRESSURE: 110800 -12003 81.6039 -137.543 81.6039 -12058.1 -345.089 -127.046 -335.167 -14013.3 GPRESSURE: 110800 357.049 -22.5841 -23.2284 32.7694 462.861 -42.9851 5.33284 -95.3094 -1828.13 PRESSAVG: 110800 366.859 -21.9726 80.3966 -21.9726 544.175 -32.0602 86.3995 -23.5385 -986.996 GPRESSAVG: 110800 363.598 -18.2217 68.2585 -21.3253 547.545 -32.7787 94.7051 -31.2006 -990.402 ENERGY: 110800 6454.9128 12271.6504 5076.7069 252.2910 -113078.6814 1035.0985 0.7306 0.0000 35213.0568 -52774.2343 308.5149 -87987.2912 -52588.6941 309.7357 -12691.4722 -336.0743 455753.9189 -25.3207 -26.4194 SMD 110900 -9.94997 -13.3594 5.26117 0 0 -68.9347 PRESSURE: 110900 -10922.9 250.714 -325.907 250.714 -11382.4 -429.576 -316.017 -409.768 -13286.2 GPRESSURE: 110900 933.875 -62.6258 -104.763 -112.863 647.059 -308.075 -193.946 -239.691 -1253.82 PRESSAVG: 110900 663.559 -50.7935 122.111 -50.7935 582.98 -138.825 129.801 -124.524 -1214.24 GPRESSAVG: 110900 671.029 -44.1803 132.064 -60.6555 574.194 -139.334 103.979 -126.891 -1216.39 ENERGY: 110900 6417.3998 12156.5786 5007.7029 252.7700 -113244.3065 1198.5154 1.3517 0.0000 35443.9583 -52766.0299 310.5379 -88209.9882 -52574.2306 309.7703 -11863.8509 109.0387 456086.4549 10.7670 9.6102 SMD 111000 -9.77396 -13.6916 5.70225 0 0 -99.6501 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 111000 -11569.4 48.7887 257.596 48.7887 -12156.3 -46.5273 269.467 -28.6701 -13676.8 GPRESSURE: 111000 322.825 16.2003 261.476 -18.9339 56.4469 -5.53967 162.594 16.9692 -1531.58 PRESSAVG: 111000 542.661 -0.911148 18.3891 -0.911148 583.433 -8.70449 32.7314 7.83749 -1269.06 GPRESSAVG: 111000 536.929 -15.6301 10.8148 3.1551 586.022 -7.16193 46.5882 7.4015 -1268.15 TIMING: 111000 CPU: 2576.78, 0.0231586/step Wall: 2576.78, 0.0231586/step, 37.8837 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111000 6489.4776 12196.2545 5042.5740 261.9541 -113109.7146 1047.8034 1.4482 0.0000 35273.9871 -52796.2156 309.0487 -88070.2027 -52617.1393 310.2575 -12467.5302 -384.1033 457083.9943 -47.6557 -48.3991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES SMD 111100 -9.97548 -13.5938 5.78891 0 0 -105.741 PRESSURE: 111100 -11951.1 -299.372 163.584 -299.372 -11652.2 -363.732 172.052 -344.374 -13183.8 GPRESSURE: 111100 430.205 -172.187 126.065 -130.537 453.154 -179.39 21.0304 -80.431 -1081.46 PRESSAVG: 111100 581.628 -88.5495 -0.892281 -88.5495 648.077 -30.7485 6.92372 -12.7616 -1222.3 GPRESSAVG: 111100 589.829 -82.1583 3.67656 -72.99 648.647 -37.6647 8.48732 -2.62941 -1215.31 ENERGY: 111100 6389.6624 12164.8575 5090.7304 232.6744 -113021.5390 1075.9840 1.4729 0.0000 35234.1625 -52831.9950 308.6998 -88066.1575 -52645.2186 310.2743 -12262.3870 -66.0341 456032.9272 2.4694 7.7236 SMD 111200 -9.8811 -12.7621 5.44446 0 0 -81.8784 PRESSURE: 111200 -11266.1 -422.543 301.762 -422.543 -10899.5 -177.501 304.929 -160.052 -12692.9 GPRESSURE: 111200 711.234 -420.71 276.944 -416.896 1097.52 94.3013 101.675 39.4578 -601.944 PRESSAVG: 111200 528.688 -91.17 30.5873 -91.17 689.659 -23.4777 35.612 -4.55645 -1127.45 GPRESSAVG: 111200 526.224 -83.7596 23.2382 -92.9189 692.206 -14.8388 34.0426 -16.0459 -1133.11 ENERGY: 111200 6382.0421 12341.3963 5078.1784 240.4695 -113504.9492 1444.2864 0.8689 0.0000 35231.6077 -52786.0998 308.6774 -88017.7075 -52598.3381 309.1574 -11619.5103 402.2707 455433.4323 30.2979 28.4402 SMD 111300 -9.49224 -12.3547 5.35804 0 0 -75.9431 PRESSURE: 111300 -11834.1 -168.14 -35.6695 -168.14 -11085.9 272.766 -27.1011 286.487 -13351.9 GPRESSURE: 111300 520.474 -305.118 26.7906 -137.583 746.053 318.861 80.4201 349.236 -1384.92 PRESSAVG: 111300 425.578 -8.92178 14.8673 -8.92178 701.63 63.7889 19.9322 79.5355 -1142.62 GPRESSAVG: 111300 431.954 -17.8131 22.398 -16.306 695.582 65.9053 11.9782 76.8446 -1140.89 ENERGY: 111300 6366.4684 12264.0104 5024.5698 237.8462 -113129.5455 1035.8310 0.7762 0.0000 35439.4789 -52760.5648 310.4987 -88200.0437 -52569.8696 310.3621 -12090.6050 -39.4639 457273.7434 -5.1369 -4.4509 SMD 111400 -9.31884 -12.3276 5.29477 0 0 -71.6168 PRESSURE: 111400 -12220.4 -141.519 -526.584 -141.519 -11440 315.057 -510.366 334.947 -13271.2 GPRESSURE: 111400 505.805 -250.6 -113.589 -61.693 538.354 267.082 -158.906 260.396 -1033.95 PRESSAVG: 111400 457.003 7.47612 2.12029 7.47612 626.114 140.107 15.6031 157.323 -1050.33 GPRESSAVG: 111400 452.576 12.9534 -1.05157 2.59483 633.254 132.943 22.6144 156.437 -1050.86 ENERGY: 111400 6473.5742 12121.0523 5035.9381 255.9643 -113255.5987 1274.7314 1.9067 0.0000 35380.0270 -52712.4047 309.9778 -88092.4317 -52524.2115 310.0111 -12310.5458 3.4028 456932.5631 10.9301 11.6568 SMD 111500 -9.25901 -11.9526 5.40132 0 0 -79.089 PRESSURE: 111500 -12150.4 -52.4808 174.743 -52.4808 -10819.9 28.0739 183.83 43.6585 -13444.3 GPRESSURE: 111500 471.403 16.0107 135.028 47.6675 1018.77 229.824 270.571 140.882 -1060.2 PRESSAVG: 111500 481.341 -95.097 -35.5277 -95.097 603.572 2.43298 -21.99 21.3522 -1056.75 GPRESSAVG: 111500 471.916 -98.8983 -41.5325 -88.2118 603.94 10.9259 -19.3219 31.1438 -1061.39 ENERGY: 111500 6370.8354 12147.9974 5045.0347 246.7773 -113093.3136 1321.3362 1.6142 0.0000 35257.6110 -52702.1074 308.9053 -87959.7184 -52520.4497 310.3131 -12138.2004 143.3248 456945.3077 9.3863 4.8206 SMD 111600 -9.33645 -12.0588 5.72178 0 0 -101.424 PRESSURE: 111600 -12084.2 -148.944 0.751652 -148.944 -11501.4 -48.0466 5.45772 -28.0452 -13415 GPRESSURE: 111600 292.79 -22.4458 -166.238 -33.1858 411.774 31.0719 92.9994 -76.0384 -1068.6 PRESSAVG: 111600 412.883 -50.9455 152.139 -50.9455 689.928 105.496 160.513 124.588 -1147.89 GPRESSAVG: 111600 422.188 -50.3466 148.999 -58.2861 681.507 96.6878 152.539 131.236 -1136.73 ENERGY: 111600 6468.1607 12189.8285 5025.4286 239.4549 -113356.4721 1377.4060 1.2044 0.0000 35412.0854 -52642.9037 310.2587 -88054.9891 -52460.5769 310.1018 -12333.5658 -121.3454 456917.5331 -15.0253 -11.0107 SMD 111700 -9.74603 -12.6966 5.37167 0 0 -77.1679 PRESSURE: 111700 -11772.4 83.8616 -209.96 83.8616 -11486.5 322.627 -202.761 348.255 -13482.4 GPRESSURE: 111700 446.772 -18.8898 -61.5355 89.0531 694.702 273.185 -278.228 318.29 -1358.76 PRESSAVG: 111700 642.892 -87.9551 78.673 -87.9551 521.67 119.411 85.8225 142.066 -1150.08 GPRESSAVG: 111700 640.096 -93.7888 86.051 -79.952 527.978 114.016 77.5577 134.346 -1153.63 ENERGY: 111700 6405.0575 12241.3356 5072.7247 233.6070 -113275.9516 1325.3858 2.1472 0.0000 35327.8560 -52667.8379 309.5207 -87995.6938 -52486.7188 310.3759 -12247.1045 -72.4278 456962.0311 4.8274 4.8145 SMD 111800 -9.91831 -12.9612 5.61071 0 0 -93.8462 PRESSURE: 111800 -11824.6 -81.4485 28.0674 -81.4485 -11482.2 -16.6403 30.8961 1.05177 -12918.6 GPRESSURE: 111800 939.062 -67.0394 62.9883 -235.156 699.415 74.1068 112.651 24.8964 -676.974 PRESSAVG: 111800 630.888 -98.1679 74.0174 -98.1679 613.152 58.1724 78.6449 82.3318 -1237.54 GPRESSAVG: 111800 626.261 -93.028 71.9279 -100.618 618.416 56.4932 83.9552 77.6304 -1236.17 ENERGY: 111800 6378.9281 12163.6376 5053.8075 264.7913 -113540.0071 1381.9266 2.9613 0.0000 35549.6559 -52744.2988 311.4640 -88293.9548 -52559.4528 311.3396 -12075.1008 320.5010 454909.2193 2.1652 2.8363 SMD 111900 -9.99409 -12.6062 5.3883 0 0 -78.4624 PRESSURE: 111900 -11709.5 236.626 -260.761 236.626 -11786.4 -142.167 -256.103 -127.929 -13700.4 GPRESSURE: 111900 507.498 42.2575 -82.7491 199.783 79.2149 -187.536 -71.0998 -74.0954 -1510.72 PRESSAVG: 111900 606.116 -118.021 49.5967 -118.021 570.492 19.3711 56.9374 33.4432 -1202.08 GPRESSAVG: 111900 606.039 -110.359 54.9533 -133.27 567.232 27.1451 57.1858 39.9191 -1198.6 ENERGY: 111900 6341.5970 12325.4444 5047.6031 240.8556 -113077.9247 905.9204 2.4259 0.0000 35406.4602 -52807.6181 310.2094 -88214.0783 -52618.0669 310.8384 -12398.7738 -308.0030 456024.0366 -8.4918 -8.4442 SMD 112000 -9.86183 -12.6115 5.47268 0 0 -84.3949 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 112000 -11309.2 6.5051 -4.09356 6.5051 -11116.2 -172.259 0.929592 -156.851 -12808 GPRESSURE: 112000 808.889 -156.954 27.9641 98.1249 1106.2 -153.32 109.103 -162.569 -747.494 PRESSAVG: 112000 651.22 -84.3503 -36.4207 -84.3503 486.662 -49.2052 -33.2442 -33.6221 -1052.07 GPRESSAVG: 112000 647.399 -88.8043 -40.963 -71.7158 488.125 -38.6251 -26.308 -36.4468 -1059.91 TIMING: 112000 CPU: 2600.1, 0.0233166/step Wall: 2600.1, 0.0233166/step, 38.1357 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112000 6356.2386 12253.7337 5060.3737 255.3232 -113393.8603 1312.1408 2.7723 0.0000 35399.5346 -52753.7435 310.1487 -88153.2781 -52572.6949 310.1653 -11744.5053 389.1986 456068.9205 28.6052 25.2054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES SMD 112100 -10.3027 -12.4813 5.74295 0 0 -103.242 PRESSURE: 112100 -11685.4 -173.207 104.412 -173.207 -11926.4 -204.437 109.565 -182.619 -12950.3 GPRESSURE: 112100 507.039 -113.113 48.9828 -192.706 409.291 39.0835 133.577 -184.421 -854.606 PRESSAVG: 112100 625.101 -147.749 81.5422 -147.749 459.665 -43.6918 86.7958 -24.426 -1073.52 GPRESSAVG: 112100 628.163 -144.914 72.1368 -146.31 457.936 -58.4187 85.7328 -15.9803 -1075.51 ENERGY: 112100 6365.5995 12318.2886 5018.5294 252.4991 -113117.8549 1144.2189 2.3936 0.0000 35196.9895 -52819.3363 308.3741 -88016.3258 -52633.6254 309.9424 -12187.3839 20.5746 456372.2896 3.7481 3.5303 SMD 112200 -10.2962 -12.5504 6.49591 0 0 -155.626 PRESSURE: 112200 -11325.1 -275.851 15.3166 -275.851 -11407.7 -120.866 17.9569 -100.439 -12869 GPRESSURE: 112200 955.945 -85.8422 48.1288 -179.72 783.139 -197.674 -50.0918 -23.3298 -783.127 PRESSAVG: 112200 517.351 -177.009 23.296 -177.009 390.141 -111.433 27.6006 -88.0779 -956.803 GPRESSAVG: 112200 520.685 -175.054 20.0036 -178.753 390.732 -105.735 30.6712 -80.6455 -952.874 ENERGY: 112200 6403.2001 12153.2761 5043.1586 263.9377 -113530.2919 1380.8313 1.3876 0.0000 35383.3628 -52901.1376 310.0070 -88284.5004 -52719.3039 308.9952 -11867.2692 318.6522 456699.0319 -16.4370 -13.8193 LDB: ============= START OF LOAD BALANCING ============== 2649.19 LDB: ============== END OF LOAD BALANCING =============== 2649.19 SMD 112300 -10.1381 -12.5251 6.14395 0 0 -131.242 PRESSURE: 112300 -11442.3 -13.6273 157.08 -13.6273 -11516.2 -225.218 158.123 -205.304 -13264.6 GPRESSURE: 112300 451.811 -29.149 5.63324 -53.1799 371.617 -215.621 191.261 -331.322 -1181.07 PRESSAVG: 112300 684.451 -70.3051 59.9513 -70.3051 508.712 -81.0748 63.8481 -63.8907 -1169.07 GPRESSAVG: 112300 692.092 -85.0631 67.7265 -70.672 503.657 -83.3374 64.5752 -85.2653 -1168.59 ENERGY: 112300 6363.1695 12350.0475 5046.3327 251.4018 -113426.1471 1303.3496 1.2431 0.0000 35185.8441 -52924.7587 308.2765 -88110.6028 -52743.0831 309.5022 -12074.3555 -119.2144 456214.7401 8.0316 9.0534 LDB: ============= START OF LOAD BALANCING ============== 2651.53 LDB: TIME 2651.53 LOAD: AVG 1.5422 MAX 1.58763 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26177 LDB: TIME 2651.53 LOAD: AVG 1.5422 MAX 1.58763 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26177 LDB: ============== END OF LOAD BALANCING =============== 2651.53 SMD 112400 -10.1125 -11.9861 5.83095 0 0 -109.565 PRESSURE: 112400 -12032.2 -268.006 27.8229 -268.006 -12175.5 -72.1679 36.7329 -45.702 -13950.2 GPRESSURE: 112400 128.55 -114.405 55.4378 -93.8088 209.498 34.7157 160.559 -222.172 -1540.08 PRESSAVG: 112400 598.54 -79.0978 96.8806 -79.0978 567.574 -35.7566 100.254 -12.8419 -1185.7 GPRESSAVG: 112400 598.176 -82.5892 95.7358 -69.4937 584.293 -38.6467 93.6117 -5.71522 -1178.67 ENERGY: 112400 6365.9299 12239.5525 5062.2473 231.1489 -113461.7663 1164.3124 3.2933 0.0000 35489.4613 -52905.8207 310.9366 -88395.2820 -52709.0748 309.4278 -12719.2751 -400.6784 455865.6301 -6.5290 1.2653 SMD 112500 -10.2042 -11.7488 6.36292 0 0 -146.595 PRESSURE: 112500 -11362.3 -291.181 -13.9667 -291.181 -11414.3 -198.348 -10.6552 -175.75 -13466 GPRESSURE: 112500 776.198 -116.316 -37.0334 -138.288 773.64 -134.489 -175.57 187.806 -1161.16 PRESSAVG: 112500 604.742 -109.609 78.5425 -109.609 545.84 -14.3184 83.6562 10.0124 -1172.56 GPRESSAVG: 112500 601.651 -93.6313 77.8774 -112.227 534.871 -11.7788 85.8462 11.9403 -1169.45 ENERGY: 112500 6357.5211 12348.6198 5137.0090 244.1792 -113254.9247 1207.5372 1.0792 0.0000 34979.2141 -52979.7650 306.4661 -87958.9792 -52799.5708 309.6297 -12080.8806 129.5587 455068.5532 -7.3247 -10.9746 SMD 112600 -10.2891 -12.1669 6.24108 0 0 -138.199 PRESSURE: 112600 -12081.7 -26.4188 198.538 -26.4188 -12114.6 -289.553 200.639 -273.282 -13474.3 GPRESSURE: 112600 389.535 -122.702 75.8907 99.8175 484.197 -280.324 64.8421 -221.36 -1161.46 PRESSAVG: 112600 582.754 -84.7015 99.642 -84.7015 596.299 -182.563 105.19 -164.144 -1139.11 GPRESSAVG: 112600 578.711 -87.9548 97.3861 -91.2573 594.877 -178.968 101.637 -174.074 -1143.47 ENERGY: 112600 6437.5714 12291.1948 5108.3355 264.9211 -113578.1430 1409.6388 0.8891 0.0000 35138.0980 -52927.4944 307.8582 -88065.5924 -52748.2080 309.5564 -12556.8497 -95.9092 455286.6776 13.3137 10.0388 SMD 112700 -10.3008 -12.3544 5.63741 0 0 -96.3265 PRESSURE: 112700 -11976.9 -225.825 252.082 -225.825 -11701 -122.844 261.801 -112.094 -13036.1 GPRESSURE: 112700 786.717 -182.494 94.101 -181.807 808.264 -234.035 166.511 -166.901 -808.186 PRESSAVG: 112700 546.426 -68.7883 161.631 -68.7883 540.15 -148.893 167.129 -133.007 -1146.23 GPRESSAVG: 112700 553.65 -77.8575 180.118 -63.7785 532.661 -149.958 169.837 -115.356 -1141.17 ENERGY: 112700 6415.7829 12313.4931 5058.4776 244.0028 -113534.3832 1224.5207 1.3257 0.0000 35273.2711 -53003.5092 309.0425 -88276.7804 -52818.7108 310.0429 -12238.0001 262.2649 455176.1143 -19.8843 -18.2876 SMD 112800 -9.83242 -12.8451 5.39516 0 0 -79.5647 PRESSURE: 112800 -11837.8 -33.409 -0.950455 -33.409 -12309 -228.371 7.06016 -214.322 -13504.7 GPRESSURE: 112800 571.692 -81.8829 -12.6032 -256.564 179.406 -171.61 -8.8281 -93.5156 -1207.85 PRESSAVG: 112800 561.605 -47.6923 199.6 -47.6923 569.966 -170.054 207.558 -157.881 -1029.55 GPRESSAVG: 112800 559.272 -44.9235 186.849 -60.6164 570.728 -161.519 214.683 -167.284 -1034.99 ENERGY: 112800 6434.5580 12319.5515 5079.0413 259.0682 -113442.8050 1217.2801 1.4342 0.0000 35172.1037 -52959.7681 308.1561 -88131.8718 -52776.8603 309.7002 -12550.5320 -152.2505 455996.1469 34.0061 31.6717 SMD 112900 -9.22013 -12.9023 5.24492 0 0 -69.1952 PRESSURE: 112900 -12038.6 179.901 -196.477 179.901 -11431.7 -372.561 -191.369 -353.439 -13170.2 GPRESSURE: 112900 392.281 39.2786 -233.182 9.794 477.339 -174.015 -291.759 -131.286 -1008.45 PRESSAVG: 112900 480.851 -99.4096 53.4713 -99.4096 582.418 -252.111 58.8369 -236.058 -1115.35 GPRESSAVG: 112900 476.124 -101.389 48.4848 -94.6867 582.009 -254.805 53.8592 -219.919 -1120.24 ENERGY: 112900 6374.7831 12337.8792 5027.2656 277.7727 -113418.9472 1190.1090 1.6654 0.0000 35191.0343 -53018.4380 308.3220 -88209.4723 -52838.6452 308.8390 -12213.5095 -46.2762 454963.5743 -17.3588 -20.7011 SMD 113000 -9.44874 -12.4968 5.25119 0 0 -69.7003 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 113000 -11562.1 154.694 195.451 154.694 -11381.1 -358.964 203.144 -349.896 -12707 GPRESSURE: 113000 605.206 -135.295 261.184 -84.8015 808.547 -376.386 47.7659 -147.818 -777.349 PRESSAVG: 113000 604.105 -58.9417 114.057 -58.9417 547.971 -134.711 121.441 -119.674 -1053.92 GPRESSAVG: 113000 608.681 -58.4537 122.366 -58.9342 551.399 -133.963 116.906 -127.553 -1048.69 TIMING: 113000 CPU: 2623.39, 0.0232975/step Wall: 2623.39, 0.0232975/step, 38.0979 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 113000 6365.2192 12256.4049 5074.9964 253.0518 -113554.3364 1389.7560 0.7463 0.0000 35211.1810 -53002.9807 308.4985 -88214.1618 -52818.3097 309.6196 -11883.3984 212.1349 453968.8260 32.7191 37.1306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES SMD 113100 -9.77538 -12.6523 5.58352 0 0 -92.8603 PRESSURE: 113100 -12310.2 389.656 -49.7844 389.656 -11236 -555.856 -38.269 -531.78 -12813.4 GPRESSURE: 113100 73.4992 36.4533 119.111 65.764 700.835 -200.949 -32.4733 -190.852 -1026.93 PRESSAVG: 113100 525.518 -73.3708 65.0902 -73.3708 636.909 -142.672 73.7897 -125.633 -1227.83 GPRESSAVG: 113100 523.749 -68.0506 72.6645 -75.4116 642.019 -142.293 64.4912 -128.585 -1231.84 ENERGY: 113100 6377.1851 12274.9173 5083.6653 258.1104 -113585.1252 1358.7108 1.7708 0.0000 35353.3828 -52877.3827 309.7444 -88230.7655 -52696.2778 309.5442 -12119.8580 -84.1983 455189.2617 -21.8011 -22.0243 SMD 113200 -9.83538 -12.7059 5.38263 0 0 -78.972 PRESSURE: 113200 -11902.8 158.406 67.8602 158.406 -12223.6 -241.786 76.0219 -218.233 -13138.1 GPRESSURE: 113200 419.697 133.883 -79.3516 141.157 265.71 -64.4102 -21.6764 -18.7926 -1123.03 PRESSAVG: 113200 478.935 -90.5753 112.216 -90.5753 603.792 -180.569 122.05 -154.182 -1020.37 GPRESSAVG: 113200 484.804 -97.0933 109.158 -86.8363 602.741 -189.953 119.573 -151.669 -1015.08 ENERGY: 113200 6526.0238 12216.2470 5086.6723 244.9182 -113645.9749 1437.0751 2.2457 0.0000 35211.1954 -52921.5973 308.4986 -88132.7928 -52741.2599 309.7082 -12421.4886 -145.8750 454909.4221 20.7859 24.1563 SMD 113300 -10.0847 -12.3656 5.73022 0 0 -103.191 PRESSURE: 113300 -12389.5 315.027 289.031 315.027 -11831.9 -192.296 303.393 -176.483 -13539.3 GPRESSURE: 113300 108.292 270.445 306.048 162.52 360.191 120.696 130.116 41.8408 -1460.65 PRESSAVG: 113300 583.013 16.6008 100.355 16.6008 456.573 -156.252 109.835 -136.366 -1057.33 GPRESSAVG: 113300 582.399 23.7257 99.943 23.1553 453.538 -152.762 127.13 -136.778 -1059.97 ENERGY: 113300 6461.4908 12329.3424 5063.7591 251.7715 -113338.0034 1186.9159 2.7031 0.0000 35218.1010 -52823.9197 308.5591 -88042.0207 -52641.1421 309.9127 -12586.8896 -330.7211 456053.0443 -5.9151 -8.0127 SMD 113400 -9.55205 -12.2159 5.73667 0 0 -103.709 PRESSURE: 113400 -11949.9 368.362 317.691 368.362 -11655.8 -411.162 334.396 -398.905 -13356 GPRESSURE: 113400 754.584 271.991 178.25 332.17 781.634 -185.814 249.875 -170.314 -1290.16 PRESSAVG: 113400 577.345 93.8848 124.329 93.8848 604.361 -95.1538 139.939 -81.116 -1132.87 GPRESSAVG: 113400 567.307 88.858 126.15 88.6108 599.531 -94.4598 135.373 -78.9171 -1124.22 ENERGY: 113400 6450.7044 12232.5080 5083.6020 246.2206 -113721.8349 1392.4357 1.3662 0.0000 35425.9672 -52889.0308 310.3803 -88314.9980 -52702.5508 310.3148 -12320.5512 82.0180 454855.3558 16.2773 14.2049 SMD 113500 -9.36614 -11.8927 5.83359 0 0 -110.513 PRESSURE: 113500 -11856 20.2997 205.729 20.2997 -11299.2 40.9076 221.999 58.9807 -13538 GPRESSURE: 113500 489.166 93.0448 188.115 254.374 718.196 -55.9825 77.0058 -155.643 -1267.86 PRESSAVG: 113500 630.62 145.757 151.191 145.757 484.172 -135.612 166.47 -122.316 -1059.49 GPRESSAVG: 113500 636.396 151.248 160.021 141.827 485.132 -138.524 165.855 -136.297 -1069.37 ENERGY: 113500 6414.5069 12183.4903 5042.0000 226.9655 -113267.4273 1132.7770 1.8979 0.0000 35426.5253 -52839.2645 310.3852 -88265.7898 -52654.3798 310.2893 -12231.0813 -20.1661 455535.2620 18.4350 17.3872 SMD 113600 -9.84733 -12.0918 6.07758 0 0 -127.535 PRESSURE: 113600 -11740.4 54.5095 111.629 54.5095 -11647.9 -144.269 131.056 -136.582 -13670.4 GPRESSURE: 113600 444.562 308.37 144.138 357.433 385.088 -88.5318 81.22 -14.3357 -1324.82 PRESSAVG: 113600 662.83 196.728 102.826 196.728 544.563 -206.242 118.763 -194.199 -1276.92 GPRESSAVG: 113600 657.944 200.844 97.634 196.683 546.621 -203.484 111.011 -188.105 -1273.71 ENERGY: 113600 6421.4461 12273.2360 5111.9206 245.7873 -113312.6424 1116.4609 2.6137 0.0000 35286.6960 -52854.4818 309.1601 -88141.1778 -52674.6033 309.5110 -12352.8978 -165.0557 455725.0484 -23.1742 -23.0480 SMD 113700 -10.0703 -12.4474 5.62864 0 0 -96.4118 PRESSURE: 113700 -11872.5 -190.958 213.815 -190.958 -11790.9 -301.879 233.311 -294.809 -12809.8 GPRESSURE: 113700 543.758 -154.202 141.611 -96.6402 262.599 -175.226 193.624 -93.1807 -1153.54 PRESSAVG: 113700 642.962 -6.86038 146.133 -6.86038 466.825 -197.52 165.67 -191.526 -1147.21 GPRESSAVG: 113700 643.863 -12.6241 138.466 -4.06231 474.166 -187.23 168.661 -196.865 -1150.42 ENERGY: 113700 6326.3971 12378.2646 5090.5228 252.3845 -113299.6531 1054.5967 2.3204 0.0000 35417.7872 -52777.3798 310.3086 -88195.1670 -52595.2163 309.3700 -12157.7407 -115.7289 455383.2880 -12.4746 -10.7984 SMD 113800 -10.0225 -13.2499 5.28411 0 0 -72.5439 PRESSURE: 113800 -11598.4 -395.803 -175.968 -395.803 -11613.1 -9.1752 -158.352 2.55066 -13195.9 GPRESSURE: 113800 571.369 -331.736 -216.894 -403.14 241.267 29.1413 -52.9241 97.5908 -1365.46 PRESSAVG: 113800 605.142 -56.4389 -0.9712 -56.4389 522.365 -98.1515 18.2232 -89.8449 -1077.4 GPRESSAVG: 113800 616.712 -44.315 -7.44185 -63.4996 519.471 -106.586 31.7695 -80.6049 -1084.4 ENERGY: 113800 6270.8434 12324.9383 5048.5250 241.2245 -113300.2106 1176.5664 2.2212 0.0000 35564.7502 -52671.1414 311.5962 -88235.8916 -52479.1833 310.6683 -12135.8335 -184.2760 455009.7038 16.7017 17.2612 SMD 113900 -10.2169 -13.4342 5.0691 0 0 -57.6745 PRESSURE: 113900 -11876.9 -376.029 388.888 -376.029 -11732.3 -252.134 399.112 -236.894 -13050.4 GPRESSURE: 113900 683.667 -206.406 345.009 -146.403 692.72 -202.906 333.415 -198.152 -1107.41 PRESSAVG: 113900 564.565 47.1746 65.4581 47.1746 612.085 -138.399 80.1446 -125.01 -1093.4 GPRESSAVG: 113900 563.655 28.9964 78.2944 59.0254 614.239 -145.855 70.3171 -119.202 -1085.95 ENERGY: 113900 6340.4618 12341.5817 5134.8500 252.2941 -113391.2681 1344.6044 1.5409 0.0000 35365.5998 -52610.3353 309.8514 -87975.9351 -52421.1561 310.7852 -12219.8609 89.6589 454986.6686 27.7485 30.6482 SMD 114000 -10.2173 -13.1252 5.60947 0 0 -95.288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 114000 -11818.7 216.97 79.919 216.97 -12093.4 -197.479 89.6481 -189.108 -13578.6 GPRESSURE: 114000 421.121 163.472 75.2291 78.7722 284.935 -181.311 34.1271 -193.264 -1435.78 PRESSAVG: 114000 601.53 -10.5193 -53.4077 -10.5193 434.172 -133.255 -42.3586 -122.96 -1099 GPRESSAVG: 114000 595.59 -1.69063 -62.8434 -10.4182 439.083 -127.361 -36.0667 -126.229 -1095.14 TIMING: 114000 CPU: 2646.48, 0.0230852/step Wall: 2646.48, 0.0230852/step, 37.7442 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 114000 6515.7086 12407.5971 5095.0661 245.2503 -113070.9958 1160.3916 1.7368 0.0000 35075.3168 -52569.9286 307.3081 -87645.2454 -52391.8286 310.2908 -12496.9190 -243.2413 455901.8730 -21.0979 -20.1553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES SMD 114100 -10.1725 -12.4709 5.88552 0 0 -114.538 PRESSURE: 114100 -11417.9 -264.073 -535.506 -264.073 -11779 -245.82 -523.927 -239.805 -12824.7 GPRESSURE: 114100 935.504 -271.825 -325.674 -287.086 759.515 -80.8513 -226.1 -197.378 -652.033 PRESSAVG: 114100 673.34 -80.9212 14.6637 -80.9212 561.258 -62.691 25.3308 -57.3447 -1111.92 GPRESSAVG: 114100 674.358 -78.4602 28.5605 -86.5386 554.677 -60.313 23.2708 -64.674 -1114.32 ENERGY: 114100 6393.2819 12268.5102 5082.9756 273.5183 -113771.4815 1566.6720 1.8689 0.0000 35691.2674 -52493.3872 312.7047 -88184.6546 -52314.0386 310.9539 -12007.1905 347.6623 454272.2571 40.8941 38.2371 SMD 114200 -9.38741 -12.3834 5.39696 0 0 -80.6621 PRESSURE: 114200 -11649.1 193.106 11.344 193.106 -11946 -217.278 24.8614 -207.896 -13221.5 GPRESSURE: 114200 687.961 56.3061 145.719 176.798 529.977 89.213 119.878 -125.037 -1344.05 PRESSAVG: 114200 621.68 -40.8661 1.97347 -40.8661 565.574 -50.7293 15.3557 -43.2085 -1220.45 GPRESSAVG: 114200 621.957 -37.5545 -3.10007 -44.7902 569.893 -56.2186 10.305 -39.8444 -1221.42 ENERGY: 114200 6418.6153 12278.2753 5059.6933 267.9378 -113323.0504 1210.0937 2.6824 0.0000 35635.7003 -52450.0523 312.2178 -88085.7526 -52270.5847 312.1615 -12272.1757 -42.0366 455743.8600 -11.0663 -9.8570 SMD 114300 -9.02306 -12.476 5.75241 0 0 -105.428 PRESSURE: 114300 -11188.9 37.5539 -42.9411 37.5539 -11550.1 -226.259 -36.7687 -224.299 -13127.8 GPRESSURE: 114300 819.55 -57.4104 147.017 -59.5988 755.247 38.3495 -87.9707 -34.2246 -838.07 PRESSAVG: 114300 626.924 -9.7105 8.99084 -9.7105 580.295 -107.736 19.0326 -101.97 -1152.16 GPRESSAVG: 114300 619.455 -8.4461 12.8472 -3.62354 575.37 -104.19 21.7848 -102.862 -1154.42 ENERGY: 114300 6436.3789 12238.6152 5119.0276 253.8249 -113320.4248 1235.8718 1.7586 0.0000 35525.8593 -52509.0886 311.2555 -88034.9479 -52319.1939 311.5171 -11955.5945 245.5758 456247.9049 18.3511 13.4667 SMD 114400 -9.45049 -12.3416 6.01577 0 0 -123.796 PRESSURE: 114400 -11863.2 421.902 378.564 421.902 -11620.5 -224.724 384.418 -222.643 -14124.4 GPRESSURE: 114400 263.193 147.824 419.535 161.26 234.189 -157.771 262.315 -80.6177 -1525.35 PRESSAVG: 114400 547.09 63.3597 16.2088 63.3597 667.175 -96.077 18.5943 -95.7934 -1172 GPRESSAVG: 114400 545.444 48.9298 4.77731 63.4474 668.73 -98.0062 17.6012 -89.4063 -1164.75 ENERGY: 114400 6452.7027 12271.8530 5098.5177 250.2564 -113093.8506 964.3944 1.2484 0.0000 35506.1687 -52548.7092 311.0830 -88054.8779 -52362.8444 311.3326 -12536.0296 -342.6550 457038.8759 14.0897 16.4751 SMD 114500 -9.59509 -11.8229 6.23457 0 0 -139.067 PRESSURE: 114500 -11509.4 -15.1885 -296.911 -15.1885 -11996.6 -206.382 -289.219 -212.076 -13779.2 GPRESSURE: 114500 634.838 -200.802 -168.661 20.5611 675.908 -57.5021 -233.608 -231.395 -1508.13 PRESSAVG: 114500 628.255 112.603 19.7938 112.603 557.706 -85.8118 27.4676 -86.2958 -1261.82 GPRESSAVG: 114500 642.099 113.477 27.3498 106.395 560.83 -83.2725 31.888 -90.1721 -1268.2 ENERGY: 114500 6533.8876 12330.9752 5089.9546 240.3005 -113024.2329 1074.1413 0.9360 0.0000 35248.1784 -52505.8592 308.8226 -87754.0376 -52327.4046 311.1602 -12428.3941 -65.7959 456732.8530 -25.2861 -21.7573 SMD 114600 -9.73292 -11.8927 5.7812 0 0 -107.637 PRESSURE: 114600 -11411.4 -161.982 -18.7944 -161.982 -11245.7 -46.8253 -7.02157 -41.6476 -13784.8 GPRESSURE: 114600 749.631 -90.7444 28.2339 -120.171 1231.42 9.41484 31.1047 -53.8253 -1486.57 PRESSAVG: 114600 700.68 -21.4843 -66.9433 -21.4843 571.842 -164.115 -57.7486 -166.277 -1273.73 GPRESSAVG: 114600 698.219 -12.123 -65.2101 -18.5463 558.641 -162.332 -54.6533 -168.313 -1272.05 ENERGY: 114600 6446.0891 12228.5842 5088.4588 271.9586 -113067.7711 1072.0610 0.8045 0.0000 35447.4333 -52512.3815 310.5684 -87959.8148 -52326.8156 310.1878 -12147.3219 164.8261 456351.1680 -0.4011 -5.0621 SMD 114700 -9.88874 -12.6458 5.36949 0 0 -79.1013 PRESSURE: 114700 -11687.5 -206.863 -421.215 -206.863 -11905.5 190.361 -413.123 201.835 -13304.5 GPRESSURE: 114700 447.533 -142.693 -433.945 -49.8078 385.311 153.657 -287.453 326.108 -1146.25 PRESSAVG: 114700 658.954 -32.6578 -56.6174 -32.6578 538.069 -61.836 -45.8352 -55.5766 -1306.91 GPRESSAVG: 114700 652.6 -41.4707 -63.1747 -26.4967 543.003 -66.6364 -44.7064 -55.3482 -1298.54 ENERGY: 114700 6455.2827 12196.5940 5115.7541 259.5896 -113257.8234 1221.0517 1.1253 0.0000 35451.5495 -52556.8765 310.6044 -88008.4260 -52367.5658 310.7817 -12299.1557 -104.4670 456032.2628 -36.6287 -34.3132 SMD 114800 -10.1792 -13.3833 5.37168 0 0 -79.3226 PRESSURE: 114800 -11332.6 -185.868 -432.79 -185.868 -11084.2 -172.284 -421.677 -156.272 -13511 GPRESSURE: 114800 719.587 -106.637 -113.701 70.1824 891.785 -200.852 -307.457 -239.894 -1310.33 PRESSAVG: 114800 708.878 -39.7516 -86.5266 -39.7516 595.95 -38.9853 -77.9537 -22.2231 -1328.76 GPRESSAVG: 114800 712.548 -32.9468 -90.6955 -42.049 595.469 -39.9437 -80.9709 -21.2292 -1333.23 ENERGY: 114800 6560.0005 12333.9716 5164.5783 250.0420 -113121.2326 1062.9686 1.9866 0.0000 35164.4742 -52583.2108 308.0893 -87747.6850 -52400.9329 310.3863 -11975.9628 100.3479 455007.4965 -7.9759 -8.4059 SMD 114900 -9.94044 -12.9545 5.35577 0 0 -78.2869 PRESSURE: 114900 -11626.2 -130.792 -238.168 -130.792 -11880.1 -302.668 -224.963 -281.821 -13710 GPRESSURE: 114900 299.364 -57.6765 -184.036 -183.254 -21.5368 -85.9141 -212.666 11.8563 -1710.18 PRESSAVG: 114900 666.634 -95.3208 -94.0993 -95.3208 677.655 40.8508 -81.6391 59.3571 -1321.57 GPRESSAVG: 114900 662.106 -98.419 -84.3242 -87.7347 670.335 48.4635 -83.3255 63.7715 -1312.57 ENERGY: 114900 6411.8494 12340.0383 5066.4922 254.2918 -112814.1315 829.5839 1.7062 0.0000 35334.1670 -52576.0027 309.5760 -87910.1696 -52394.8079 310.7559 -12405.4320 -477.4514 456289.4277 7.5716 6.6229 SMD 115000 -9.33012 -12.1807 5.6563 0 0 -99.2368 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 115000 -11544.3 75.0579 -322.492 75.0579 -10857.7 71.9952 -321.038 90.2464 -13236.9 GPRESSURE: 115000 813.748 70.2682 -114.122 -44.7458 1119.98 11.5405 -46.1715 248.521 -1102.11 PRESSAVG: 115000 626.946 -29.0188 12.0922 -29.0188 616.746 -44.5738 19.7121 -23.175 -1298.18 GPRESSAVG: 115000 628.675 -33.7458 7.3538 -41.3917 632.843 -53.3546 18.2415 -26.5996 -1314.15 TIMING: 115000 CPU: 2669.61, 0.0231329/step Wall: 2669.61, 0.0231329/step, 37.8159 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 115000 6444.4391 12103.8902 5104.2406 242.0882 -113104.4484 1085.1582 0.9243 0.0000 35504.4207 -52619.2872 311.0677 -88123.7079 -52427.0451 310.4664 -11879.6258 277.2086 455270.0544 -18.1615 -17.5431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES SMD 115100 -9.21513 -11.6518 6.14545 0 0 -133.292 PRESSURE: 115100 -11296 -324.642 -132.088 -324.642 -11421.5 -41.331 -124.683 -21.1052 -13627.1 GPRESSURE: 115100 1191.92 -333.979 -64.8926 -347.741 712.489 -24.8768 22.0589 -6.61813 -992.2 PRESSAVG: 115100 694.214 -71.1629 99.7822 -71.1629 622.92 -24.7456 100.964 -7.34014 -1255.29 GPRESSAVG: 115100 701.907 -63.7075 103.261 -67.8168 618.146 -8.62846 98.6021 -10.5937 -1251.38 ENERGY: 115100 6463.3045 12358.1423 5035.9974 258.8223 -113262.2872 1227.2746 1.2850 0.0000 35235.3893 -52682.0718 308.7106 -87917.4611 -52504.7631 310.9397 -12114.8713 304.0681 455196.9037 20.6134 22.8896 SMD 115200 -9.48311 -11.6738 6.73066 0 0 -174.021 PRESSURE: 115200 -11961.9 14.6646 92.2371 14.6646 -12224 104.807 99.2465 117.193 -13540.1 GPRESSURE: 115200 418.086 4.20501 -98.5972 29.8283 216.529 44.9018 -135.944 117.923 -1328.22 PRESSAVG: 115200 699.307 -96.5364 54.5228 -96.5364 511.228 17.9743 60.816 33.7726 -1264.96 GPRESSAVG: 115200 689.663 -108.027 63.3122 -96.6279 514.808 2.20805 50.5871 41.3546 -1257.74 ENERGY: 115200 6430.6188 12364.3865 5107.9983 253.3968 -113222.3517 1083.0333 0.5615 0.0000 35292.3188 -52690.0377 309.2093 -87982.3565 -52504.5079 310.6701 -12575.3299 -231.2003 455369.0593 -18.1407 -17.7579 SMD 115300 -9.6998 -11.9308 6.41269 0 0 -151.998 PRESSURE: 115300 -11441.3 111.376 337.349 111.376 -11421.3 266.039 335.928 290.807 -13524.4 GPRESSURE: 115300 728.809 6.19395 14.2851 45.565 847.48 11.2634 155.91 52.0235 -1315.12 PRESSAVG: 115300 676.058 0.355868 -25.1972 0.355868 503.692 0.148026 -23.9161 23.7411 -1216.08 GPRESSAVG: 115300 667.994 18.8582 -33.1995 -1.28065 501.187 1.24155 -26.193 15.712 -1220.71 ENERGY: 115300 6368.5045 12254.6318 5046.3996 259.3415 -113346.8144 1234.9812 1.1647 0.0000 35495.6579 -52686.1333 310.9909 -88181.7912 -52494.1678 310.3019 -12129.0239 87.0579 455195.2705 -12.1104 -17.1757 SMD 115400 -9.52808 -12.1755 6.09224 0 0 -129.804 PRESSURE: 115400 -11688.4 -136.58 199.217 -136.58 -11674.6 2.50279 195.915 24.8733 -13160.5 GPRESSURE: 115400 401.821 85.8724 203.34 -81.2285 443.832 17.3156 65.3788 6.14948 -1195.71 PRESSAVG: 115400 635.022 -47.0365 136.356 -47.0365 525.689 -36.6344 134.939 -16.1372 -1122 GPRESSAVG: 115400 638.866 -58.7009 130.574 -40.513 526.552 -22.1104 136.569 -4.59221 -1124.79 ENERGY: 115400 6353.0688 12307.4988 5003.7434 242.5464 -113496.2718 1402.0591 1.1079 0.0000 35506.7905 -52679.4569 311.0884 -88186.2474 -52490.4923 310.2531 -12174.5000 -116.6848 455465.6651 12.9031 13.5418 SMD 115500 -9.56639 -12.0825 5.78673 0 0 -108.646 PRESSURE: 115500 -11496.6 124.284 -66.4631 124.284 -11944 -238.818 -64.6393 -223.881 -13087.5 GPRESSURE: 115500 551.992 -58.6625 26.6435 141.998 209.796 -31.1412 -86.1757 95.8913 -1145.36 PRESSAVG: 115500 717.494 -17.0008 30.2014 -17.0008 581.531 -17.5716 28.9619 -1.20951 -1300.35 GPRESSAVG: 115500 719.938 -6.25823 31.9507 -27.6034 580.477 -25.5885 35.553 -7.13028 -1289.89 ENERGY: 115500 6476.5165 12281.1939 5043.5475 225.5848 -113050.0570 1128.0901 0.4810 0.0000 35117.5275 -52777.1157 307.6779 -87894.6432 -52594.7900 310.0922 -12176.0082 -127.8560 456610.1351 -0.4425 3.5092 SMD 115600 -9.60283 -12.0186 5.64518 0 0 -98.8812 PRESSURE: 115600 -11207.7 17.2173 253.04 17.2173 -11179.8 -80.5883 253.349 -64.6521 -12990.6 GPRESSURE: 115600 757.159 -6.73054 209.66 -53.7611 986.894 87.3087 108.284 305.026 -770.794 PRESSAVG: 115600 499.896 10.1298 163.331 10.1298 630.125 -5.27648 163.026 12.2167 -1121.48 GPRESSAVG: 115600 513.679 18.6683 173.127 1.96385 623.363 -4.9188 157.894 17.1984 -1119.79 ENERGY: 115600 6414.8403 12224.5762 5036.3088 261.4190 -113407.6480 1314.1444 0.7112 0.0000 35461.1641 -52694.4840 310.6887 -88155.6481 -52504.9852 309.9210 -11792.6705 324.4195 456624.4263 2.8463 5.7522 SMD 115700 -9.59672 -12.2791 5.79436 0 0 -109.316 PRESSURE: 115700 -11715.8 -62.8006 -188.567 -62.8006 -11834.6 -166.275 -186.116 -153.059 -13297.1 GPRESSURE: 115700 416.852 39.6781 -138.528 -4.8499 299.669 -135.29 66.2966 -120.677 -1223.68 PRESSAVG: 115700 568.431 -40.7305 -42.8747 -40.7305 610.877 -38.7267 -38.0304 -26.8133 -1185.04 GPRESSAVG: 115700 560.519 -55.8022 -43.0743 -20.1611 611.803 -40.9865 -30.35 -38.4732 -1199.87 ENERGY: 115700 6423.5210 12295.3995 5051.2521 260.2121 -113257.1284 1232.8309 0.6000 0.0000 35313.7722 -52679.5406 309.3973 -87993.3128 -52485.6740 310.3774 -12282.4973 -169.0519 456811.7700 -1.9108 -9.1841 SMD 115800 -9.19428 -12.9005 5.83863 0 0 -112.461 PRESSURE: 115800 -12083.5 -358.887 -303.483 -358.887 -11630.9 -53.0761 -300.74 -42.5243 -12940.5 GPRESSURE: 115800 358.179 -181.477 -155.512 -293.031 503.587 74.4961 -76.9952 157.784 -897.517 PRESSAVG: 115800 510.337 -80.0711 -8.89952 -80.0711 609.971 74.9894 -9.47423 84.1677 -1141.59 GPRESSAVG: 115800 514.802 -76.8935 -15.4096 -80.0311 603.657 77.1713 -5.75755 85.4248 -1140.43 ENERGY: 115800 6377.5276 12240.7006 5061.0699 250.2750 -113231.3504 1092.2537 0.4869 0.0000 35564.2456 -52644.7911 311.5918 -88209.0366 -52453.6300 310.0985 -12218.2960 -11.9170 457179.9669 -7.0950 -7.3246 SMD 115900 -9.37879 -12.9507 5.74498 0 0 -106.023 PRESSURE: 115900 -11898.5 125.633 -245.427 125.633 -11510 100.689 -246.724 120.276 -12933.8 GPRESSURE: 115900 236.749 30.4901 59.8422 97.1335 517.489 184.787 -103.595 193.95 -1004.78 PRESSAVG: 115900 496.428 -121.606 -41.9327 -121.606 518.562 14.1456 -38.3239 30.4257 -1048.56 GPRESSAVG: 115900 497.192 -120.081 -39.3511 -130.905 520.225 18.9228 -36.4697 32.0055 -1045.62 ENERGY: 115900 6567.6791 12168.9872 5036.2063 242.7700 -113206.8130 1051.7568 0.9512 0.0000 35446.7257 -52691.7367 310.5622 -88138.4624 -52507.4133 310.5205 -12114.0940 -83.5143 457077.3338 -11.1902 -9.4006 SMD 116000 -9.47215 -12.8296 5.36899 0 0 -79.9697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 116000 -12135.3 -346.853 -366.201 -346.853 -11300.3 68.4933 -374.601 84.2806 -12250.6 GPRESSURE: 116000 350.709 -174.911 -186.927 -262.282 645.255 43.2552 -120.368 77.9953 -647.303 PRESSAVG: 116000 380.744 -86.7568 -71.7456 -86.7568 551.568 33.353 -75.7284 49.828 -894.637 GPRESSAVG: 116000 378.766 -94.3987 -73.1078 -75.237 555.07 31.4234 -83.957 47.9311 -895.863 TIMING: 116000 CPU: 2692.8, 0.0231902/step Wall: 2692.8, 0.0231902/step, 37.9031 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 116000 6463.0661 12240.8376 5103.4801 243.7304 -113540.5765 1384.2767 0.8140 0.0000 35461.8941 -52642.4774 310.6951 -88104.3716 -52454.0163 310.8293 -11895.3695 116.2202 455554.9014 12.5584 12.6577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES SMD 116100 -9.23247 -12.7149 5.38895 0 0 -81.4261 PRESSURE: 116100 -11973.1 -333.213 -96.7657 -333.213 -11018.8 213.829 -100.838 238.786 -12732.8 GPRESSURE: 116100 756.987 -129.46 39.5633 -312.984 1045.64 -5.37193 -39.2484 131.934 -587 PRESSAVG: 116100 496.711 -144.265 -84.0131 -144.265 517.206 71.0287 -89.8256 90.2284 -1039.23 GPRESSAVG: 116100 489.723 -133.55 -81.5921 -150.727 522.925 70.9794 -83.2073 97.8459 -1034.4 ENERGY: 116100 6403.7143 12190.3593 5065.1516 255.0536 -113499.3515 1426.9899 1.5310 0.0000 35495.1093 -52661.4426 310.9861 -88156.5519 -52475.1689 310.8029 -11908.1966 405.2072 455456.4250 -8.4393 -7.2521 SMD 116200 -9.02815 -12.4175 5.58776 0 0 -95.3084 PRESSURE: 116200 -11939.8 -9.08259 -317.873 -9.08259 -11709.8 231.127 -321.002 256.757 -13498.5 GPRESSURE: 116200 172.494 -16.8093 -29.4783 42.0314 95.6669 92.0434 -135.45 -10.7945 -1573.8 PRESSAVG: 116200 452.62 -88.9536 -97.5924 -88.9536 519.675 13.3817 -98.5824 37.2003 -945.612 GPRESSAVG: 116200 459.723 -92.7737 -99.1342 -88.522 511.86 3.32423 -100.673 31.3503 -946.028 ENERGY: 116200 6435.6557 12266.1369 5095.9546 263.0612 -113117.5774 1005.4409 1.5975 0.0000 35400.6478 -52649.0827 310.1585 -88049.7305 -52465.3543 311.5426 -12382.7156 -435.2130 456204.6659 8.8943 8.5184 LDB: ============= START OF LOAD BALANCING ============== 2741.86 LDB: ============== END OF LOAD BALANCING =============== 2741.86 SMD 116300 -9.12237 -12.1123 5.07457 0 0 -59.7218 PRESSURE: 116300 -11650.1 -98.0101 -235.988 -98.0101 -11444.8 248.861 -227.646 269.503 -12875.7 GPRESSURE: 116300 570.46 127.918 15.8153 -252.5 535.472 266.205 -93.2253 110.924 -999.974 PRESSAVG: 116300 549.802 -15.9018 -64.3896 -15.9018 482.459 5.27834 -58.6044 28.8936 -967.277 GPRESSAVG: 116300 547.678 -20.8638 -65.272 -25.8739 480.247 7.8838 -59.8092 30.5466 -971.669 ENERGY: 116300 6438.3504 12225.9344 5060.1207 243.0965 -112785.9144 812.1321 1.4293 0.0000 35307.4867 -52697.3642 309.3422 -88004.8509 -52515.9075 309.5624 -11990.2042 35.3193 456123.7497 21.6609 18.7519 LDB: ============= START OF LOAD BALANCING ============== 2744.19 LDB: TIME 2744.19 LOAD: AVG 1.53249 MAX 1.57087 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25225 LDB: TIME 2744.19 LOAD: AVG 1.53249 MAX 1.57087 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25225 LDB: ============== END OF LOAD BALANCING =============== 2744.19 SMD 116400 -9.6073 -12.4158 5.50178 0 0 -89.4738 PRESSURE: 116400 -11614.8 -207.315 429.506 -207.315 -11632.1 -79.6137 432.955 -65.1531 -13215.6 GPRESSURE: 116400 647.341 -203.696 393.117 -245.313 713.673 30.6261 280.054 39.8911 -704.813 PRESSAVG: 116400 543.127 -128.608 69.7303 -128.608 454.761 -80.5568 74.0189 -65.0186 -998.942 GPRESSAVG: 116400 545.497 -138.102 69.8874 -116.322 466.174 -78.7896 67.707 -49.8753 -990.243 ENERGY: 116400 6416.8017 12284.6053 5088.2662 263.3882 -113488.3113 1245.0932 0.5917 0.0000 35530.1482 -52659.4169 311.2931 -88189.5651 -52475.1233 310.5795 -12154.1423 218.7340 455404.6218 -0.3511 7.1427 SMD 116500 -9.2142 -12.3251 5.60646 0 0 -96.8166 PRESSURE: 116500 -12006.8 -77.6398 205.162 -77.6398 -12062.5 -292.315 212.719 -282.266 -13280.6 GPRESSURE: 116500 458.572 -268.135 165.45 -81.7669 134.771 -26.7228 105.628 -341.161 -1126.84 PRESSAVG: 116500 502.993 -100.058 124.7 -100.058 449.287 25.7022 130.239 35.9021 -979.063 GPRESSAVG: 116500 503.957 -87.5832 128.673 -94.5155 438.664 32.267 131.726 16.1316 -985.928 ENERGY: 116500 6459.4195 12125.4765 5035.7634 265.4376 -113011.5353 1073.5737 0.4580 0.0000 35467.8842 -52583.5224 310.7475 -88051.4066 -52398.7159 311.2376 -12449.9460 -177.8330 457279.5842 -8.9275 -14.4356 SMD 116600 -9.10905 -12.3756 5.49719 0 0 -89.2937 PRESSURE: 116600 -11636.8 -24.2998 167.212 -24.2998 -11730.5 13.6531 168.456 29.7543 -12777.1 GPRESSURE: 116600 783.906 -17.2301 195.773 -166.175 591.714 -24.6664 -37.1742 -40.0639 -574.015 PRESSAVG: 116600 598.307 -39.0927 59.2183 -39.0927 437.032 -131.355 64.4203 -117.663 -1029.68 GPRESSAVG: 116600 589.546 -43.5454 54.2647 -50.4078 437.536 -132.364 71.522 -117.807 -1032.71 ENERGY: 116600 6450.4161 12188.3892 5105.5999 283.1837 -113154.9634 1265.2937 0.4887 0.0000 35256.8603 -52604.7318 308.8987 -87861.5921 -52416.2422 310.2766 -12048.1514 267.2016 456683.3695 1.8849 -1.8755 SMD 116700 -9.35003 -12.6326 5.20573 0 0 -69.1125 PRESSURE: 116700 -11937.2 -37.5809 257.18 -37.5809 -11609.3 -218.824 250.692 -210.198 -13205.2 GPRESSURE: 116700 451.807 44.3584 209.471 34.0915 652.19 -201.418 64.3455 -138.956 -1268.23 PRESSAVG: 116700 551.175 -45.2403 45.5573 -45.2403 376.87 -91.5956 43.0687 -80.6663 -972.448 GPRESSAVG: 116700 551.903 -41.0335 53.2072 -54.1138 380.063 -81.9399 41.7556 -64.4386 -964.56 ENERGY: 116700 6421.6094 12203.3266 5074.4281 251.2528 -113276.7763 1176.4364 0.3031 0.0000 35464.1954 -52685.2245 310.7152 -88149.4199 -52495.7882 310.6479 -12250.5929 -54.7451 456161.3321 -14.8011 -10.8646 SMD 116800 -9.78522 -12.7489 5.08096 0 0 -60.5131 PRESSURE: 116800 -10744.6 -88.2438 7.07563 -88.2438 -11727.1 254.879 12.4285 259.055 -12864.3 GPRESSURE: 116800 926.968 -199.204 57.8979 -164.166 376.356 122.823 51.6619 26.3886 -1027.39 PRESSAVG: 116800 654.288 21.3963 45.4901 21.3963 409.367 -22.882 42.9519 -16.9485 -987.346 GPRESSAVG: 116800 658.276 19.7494 25.6455 26.3208 411.354 -29.8892 48.865 -30.7224 -990.315 ENERGY: 116800 6376.9601 12260.1020 5045.0857 240.1236 -113307.1698 1206.7893 0.6602 0.0000 35457.7333 -52719.7157 310.6586 -88177.4489 -52533.7432 310.3918 -11778.6635 91.9795 455333.5247 25.4363 26.4382 SMD 116900 -9.55289 -13.0326 5.45433 0 0 -86.5245 PRESSURE: 116900 -11541.1 -369.713 -304.432 -369.713 -12309.2 -128.036 -295.274 -124.135 -13761.8 GPRESSURE: 116900 582.695 -285.574 26.1581 -206.642 -9.70206 -13.0558 -124.717 -116.178 -1717.56 PRESSAVG: 116900 689.85 -9.26119 35.8151 -9.26119 416.436 -22.8527 39.9013 -19.3084 -1151.55 GPRESSAVG: 116900 685.606 -16.8882 45.9362 -1.67905 414.028 -33.0947 47.1995 -22.6034 -1153.35 ENERGY: 116900 6417.8229 12230.5158 5020.2584 259.8561 -113120.9149 1136.7115 0.4613 0.0000 35249.6090 -52805.6800 308.8352 -88055.2889 -52625.9878 310.4810 -12537.3895 -381.5231 456262.2560 -15.0885 -17.9052 SMD 117000 -9.24719 -12.9989 5.39551 0 0 -82.5068 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 117000 -11752 -171.101 98.1318 -171.101 -11555.1 -21.0042 101.04 -14.2237 -12775.5 GPRESSURE: 117000 519.662 72.5435 191.411 -54.2813 590.173 -33.1097 296.612 -73.2774 -805.878 PRESSAVG: 117000 632.482 0.592321 106.803 0.592321 502.7 5.49147 114.474 6.83135 -1134.97 GPRESSAVG: 117000 629.269 16.8406 111.608 -11.664 504.51 14.4628 105.783 16.3642 -1131.1 TIMING: 117000 CPU: 2715.96, 0.02316/step Wall: 2715.96, 0.02316/step, 37.8473 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117000 6390.0493 12248.7432 5050.2411 254.2760 -112970.5939 1049.9810 0.3269 0.0000 35179.9909 -52796.9855 308.2252 -87976.9763 -52610.7956 310.2743 -12027.5244 101.3191 455998.0970 0.0702 0.8937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES SMD 117100 -9.40873 -12.5962 5.33441 0 0 -78.3312 PRESSURE: 117100 -11880.7 -148.296 -172.152 -148.296 -11762.6 -284.608 -175.355 -272.755 -13717.9 GPRESSURE: 117100 380.818 2.46555 -79.2051 104.304 387.591 -312.046 -29.0475 -150.466 -1736.07 PRESSAVG: 117100 626.214 57.3589 87.6377 57.3589 450.322 -78.3513 89.1463 -68.8105 -1019.97 GPRESSAVG: 117100 634.72 44.1924 81.0469 73.8391 452.167 -88.9651 83.525 -71.3479 -1026.38 ENERGY: 117100 6412.7457 12170.3825 5080.3677 265.6527 -113187.3332 1005.1089 0.6995 0.0000 35489.6898 -52762.6864 310.9386 -88252.3761 -52578.1925 309.8806 -12453.7187 -322.5536 456806.9871 18.8561 20.1681 SMD 117200 -9.90329 -11.92 5.67097 0 0 -101.785 PRESSURE: 117200 -11651.3 157.028 202.724 157.028 -11814.8 -255.12 200.591 -246.006 -13085.1 GPRESSURE: 117200 705.681 291.963 230.847 303.871 410.322 -125.862 220.571 -308.372 -932.055 PRESSAVG: 117200 537.58 25.3584 126.454 25.3584 440.381 -89.4345 120.325 -76.5583 -997.896 GPRESSAVG: 117200 537.134 27.4096 126.813 20.6134 437.116 -74.7899 123.633 -72.5957 -999.536 ENERGY: 117200 6412.7767 12281.0203 5074.3860 252.5355 -113263.7606 1133.8027 0.5115 0.0000 35349.7331 -52758.9949 309.7124 -88108.7280 -52576.4136 310.1559 -12183.7414 61.3159 456229.9095 -6.6448 -8.4286 SMD 117300 -9.99157 -11.4195 6.22803 0 0 -140.558 PRESSURE: 117300 -11546.8 36.8015 321.039 36.8015 -11819.3 50.7036 324.914 56.6918 -13632.7 GPRESSURE: 117300 731.795 160.705 187.491 196.801 307.998 -166.708 230.27 -25.5628 -1189.51 PRESSAVG: 117300 664.157 82.4966 139.148 82.4966 492.032 -143.691 142.419 -140.793 -1098.37 GPRESSAVG: 117300 656.546 89.5169 139.09 82.8243 487.357 -146.265 141.017 -137.166 -1090.28 ENERGY: 117300 6431.2748 12201.0585 5046.1330 252.7027 -113245.6336 1153.7941 0.9203 0.0000 35416.7303 -52743.0200 310.2994 -88159.7503 -52563.4297 310.2989 -12332.9290 -49.9042 456633.2187 19.2746 17.8758 SMD 117400 -9.66372 -11.4147 6.44786 0 0 -155.901 PRESSURE: 117400 -11571.1 327.632 129.556 327.632 -11696.9 295.694 139.586 309.962 -13620.4 GPRESSURE: 117400 541.76 199.393 33.1276 256.659 369.331 80.4871 38.4055 -46.2412 -1534.9 PRESSAVG: 117400 632.209 51.4553 92.5378 51.4553 366.552 27.4707 100.742 35.3973 -1130.57 GPRESSAVG: 117400 637.064 36.1213 84.7245 49.9564 368.636 24.2429 108.31 23.7452 -1131.71 ENERGY: 117400 6461.8893 12136.4406 5118.6429 263.3641 -113488.0011 1438.3116 2.2253 0.0000 35196.9818 -52870.1456 308.3741 -88067.1275 -52688.1999 310.0358 -12296.1421 -207.9376 456499.4549 -43.9379 -42.0028 SMD 117500 -9.45143 -11.7445 6.16137 0 0 -136.066 PRESSURE: 117500 -11403.3 174.675 269.996 174.675 -11553.4 401.232 280.25 418.445 -12948.3 GPRESSURE: 117500 616.104 149.277 244.595 -18.6371 384.825 296.602 -49.226 271.321 -830.399 PRESSAVG: 117500 739.291 22.9801 149.354 22.9801 488.236 55.73 161.352 71.9819 -1131.09 GPRESSAVG: 117500 732.868 36.9786 158.751 22.6901 491.805 50.7455 159.051 68.3384 -1132.68 ENERGY: 117500 6364.1984 12208.6291 5045.1488 265.2816 -113150.1734 1191.2162 1.8917 0.0000 35255.6516 -52818.1560 308.8881 -88073.8076 -52634.6908 309.3126 -11968.3240 56.8431 455454.3929 32.1452 30.6643 SMD 117600 -9.24188 -11.9575 5.51668 0 0 -91.3429 PRESSURE: 117600 -11526.9 135.821 272.736 135.821 -11254.4 -161.031 273.266 -144.697 -13293 GPRESSURE: 117600 689.354 -10.4184 17.6388 53.7427 757.901 -168.309 71.8672 -185.84 -1142.94 PRESSAVG: 117600 577.22 -43.4692 181.251 -43.4692 440.328 -106.002 186.457 -91.3484 -1175.51 GPRESSAVG: 117600 588.979 -44.0053 175.81 -33.5899 437.918 -100.153 187.712 -75.4703 -1178.89 ENERGY: 117600 6233.7601 12267.5306 5050.0443 268.1486 -113190.8146 1078.6596 1.9215 0.0000 35221.5042 -53069.2457 308.5889 -88290.7498 -52879.0547 309.2357 -12024.7486 101.4394 455880.0543 -52.6545 -50.6653 SMD 117700 -9.42722 -12.7448 5.16628 0 0 -67.0669 PRESSURE: 117700 -11720.1 -218.019 141.946 -218.019 -11659.5 211.397 148.461 218.579 -14034.1 GPRESSURE: 117700 534.275 -152.436 184.929 -9.98673 492.669 26.6519 174.728 51.7162 -1808.71 PRESSAVG: 117700 736.172 -116.339 67.9641 -116.339 469.425 98.1348 72.5786 109.519 -1218.39 GPRESSAVG: 117700 728.627 -127.506 80.611 -122.329 470.357 96.7089 63.3417 99.9642 -1211.57 ENERGY: 117700 6386.7908 12085.6089 5036.2663 252.1125 -113205.4696 1014.1002 0.6902 0.0000 35333.0505 -53096.8502 309.5662 -88429.9007 -52910.1980 309.0541 -12471.2388 -260.5877 456240.6653 -4.2631 -4.1962 SMD 117800 -9.82921 -13.4745 5.77274 0 0 -109.272 PRESSURE: 117800 -11455.2 119.882 212.518 119.882 -12004.5 -271.976 222.025 -265.104 -13987.8 GPRESSURE: 117800 815.049 164.188 245.155 24.6184 431.26 -290.221 269.617 -282.547 -1764.19 PRESSAVG: 117800 702.847 -42.6301 175.865 -42.6301 490.311 25.7226 184.905 32.8025 -1167.85 GPRESSAVG: 117800 704.854 -36.384 176.131 -45.5263 488.227 23.7685 186.934 28.901 -1169.57 ENERGY: 117800 6388.7431 12180.6634 5059.7964 249.5688 -113345.7511 1049.8286 0.6371 0.0000 35253.8777 -53162.6360 308.8726 -88416.5137 -52981.2599 308.9536 -12482.4683 -172.6281 455899.0174 8.4350 7.8373 SMD 117900 -9.86683 -13.1477 5.44189 0 0 -86.355 PRESSURE: 117900 -11733.6 -347.571 326.034 -347.571 -11895 -44.7433 333.294 -31.7155 -13385.5 GPRESSURE: 117900 587.367 -59.8871 401.401 -293.232 672.407 -204.059 362.832 -132.084 -933.553 PRESSAVG: 117900 733.775 -76.7018 192.432 -76.7018 432.154 69.1412 200.943 82.4434 -1194.74 GPRESSAVG: 117900 731.797 -74.7708 197.647 -78.5885 437.228 67.2761 203.676 88.3785 -1195.85 ENERGY: 117900 6414.3002 12129.7603 5069.7446 257.9472 -113527.3808 1199.9699 0.8556 0.0000 35325.1163 -53129.6867 309.4967 -88454.8030 -52949.2429 308.6621 -12338.0251 108.7403 454960.6271 -9.6051 -8.9414 SMD 118000 -10.0425 -12.8591 5.2585 0 0 -73.6823 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 118000 -11958.4 -398.717 300.206 -398.717 -12129.2 96.0479 311.409 105.82 -13814.2 GPRESSURE: 118000 77.9123 65.0561 279.984 -7.28245 288.813 27.1462 243.072 -120.233 -1492.41 PRESSAVG: 118000 621.883 -44.0604 186.44 -44.0604 527.873 30.8696 195.417 41.2924 -1149.44 GPRESSAVG: 118000 615.668 -35.9445 180.553 -37.7041 517.648 25.8784 200.985 38.1087 -1147.09 TIMING: 118000 CPU: 2739.08, 0.0231179/step Wall: 2739.08, 0.0231179/step, 37.7721 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118000 6465.9633 12204.6927 5028.9355 255.5499 -113399.1785 1194.6901 0.9980 0.0000 35048.7007 -53199.6483 307.0749 -88248.3490 -53019.2728 308.1595 -12633.9398 -375.2291 455372.6691 0.1051 -4.5909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES SMD 118100 -9.98654 -12.8678 5.52504 0 0 -92.271 PRESSURE: 118100 -11718.5 -77.524 -196.122 -77.524 -11627.8 322.204 -174.073 333.35 -13547.1 GPRESSURE: 118100 354.889 -61.2684 39.0089 -18.4858 506.463 214.43 129.229 294.749 -1387.93 PRESSAVG: 118100 649.957 -55.3252 109.147 -55.3252 610.363 44.625 125.706 57.3133 -1221.99 GPRESSAVG: 118100 649.92 -53.2974 113.363 -68.8511 620.243 42.6473 125.618 63.7463 -1227.72 ENERGY: 118100 6490.6977 12190.8905 5039.3841 250.7806 -113258.3518 1090.6961 2.0706 0.0000 35052.8889 -53140.9433 307.1116 -88193.8322 -52956.9567 308.7243 -12297.8016 -175.5250 455772.9487 12.7768 14.1460 SMD 118200 -9.43661 -12.7936 5.37777 0 0 -82.1085 PRESSURE: 118200 -11914.9 -594.293 356.049 -594.293 -10789 460.209 365.538 460.275 -13139.8 GPRESSURE: 118200 195.051 -227.874 373.47 -287.887 982.706 331.923 446.815 135.725 -1042.34 PRESSAVG: 118200 556.961 -18.1355 133.933 -18.1355 571.177 28.1918 148.969 32.7915 -1143.94 GPRESSAVG: 118200 567.459 -29.9065 125.543 -9.33846 565.752 41.7365 143.628 25.9174 -1144.11 ENERGY: 118200 6301.5846 12141.7868 5051.9105 256.0395 -113622.3618 1428.1146 0.6543 0.0000 35313.7596 -53128.5120 309.3972 -88442.2715 -52941.5698 308.0761 -11947.9077 45.1394 454891.2337 -5.2687 -3.6323 SMD 118300 -9.28056 -12.7771 5.18551 0 0 -68.8196 PRESSURE: 118300 -11374 -131.831 2.12531 -131.831 -12111.6 128.805 18.6904 139.329 -12913.4 GPRESSURE: 118300 515.392 -128.699 20.9859 -210.691 295.401 -49.3207 366.151 16.6576 -795.456 PRESSAVG: 118300 579.398 -31.6609 175.223 -31.6609 609.789 -40.2703 188.754 -35.152 -1169.98 GPRESSAVG: 118300 564.283 -34.1464 179.073 -30.0277 617.686 -41.7575 184.444 -25.2052 -1165.03 ENERGY: 118300 6259.4299 12208.7443 5007.0806 222.0669 -113272.6756 1269.4703 1.3707 0.0000 35251.8582 -53052.6547 308.8549 -88304.5130 -52864.1076 309.0105 -12133.0212 5.1125 456502.4923 6.4021 5.6458 SMD 118400 -9.19734 -12.7298 5.50882 0 0 -91.3525 PRESSURE: 118400 -11238.5 260.762 192.732 260.762 -11213.7 42.4552 208.522 56.4182 -12832.9 GPRESSURE: 118400 1104.26 182.146 248.992 99.7202 1032.27 20.8384 220.584 16.4686 -385.805 PRESSAVG: 118400 561.595 -121.719 146.47 -121.719 556.178 9.92202 164.511 24.6359 -1196.11 GPRESSAVG: 118400 577.595 -122.615 138.173 -120.072 557.774 0.411443 172.992 7.85611 -1195.82 ENERGY: 118400 6413.1096 12154.0850 4951.2809 243.9973 -113692.5961 1754.0520 2.0658 0.0000 35037.6661 -53136.3393 306.9782 -88174.0054 -52954.7325 308.8073 -11761.7081 583.5753 455519.6081 -26.1131 -20.1513 SMD 118500 -9.28737 -12.3885 5.83057 0 0 -113.777 PRESSURE: 118500 -11736.1 124.213 -168.498 124.213 -11750.7 52.3248 -151.491 64.0776 -13765.6 GPRESSURE: 118500 572.757 47.9007 -30.7626 85.4055 559.105 41.6832 45.4854 95.5933 -1458.27 PRESSAVG: 118500 557.884 11.4622 118.783 11.4622 554.298 -18.985 137.51 -6.20532 -1108.45 GPRESSAVG: 118500 558.706 15.4928 124.221 3.2251 549.807 -16.2827 137.852 -2.44254 -1114.44 ENERGY: 118500 6301.9700 12185.3709 4997.8376 236.4458 -113066.9860 1044.7551 1.8799 0.0000 35069.2691 -53229.4575 307.2551 -88298.7267 -53041.4506 307.9750 -12417.4898 -108.8035 457449.7645 1.2430 -1.9759 SMD 118600 -9.3188 -12.0707 5.77657 0 0 -110.095 PRESSURE: 118600 -12259 293.56 317.878 293.56 -10992.8 197.7 328.993 206.1 -13713.6 GPRESSURE: 118600 229.514 106.433 64.5626 207.203 1230.27 39.6044 237.682 221.243 -1414.45 PRESSAVG: 118600 529.148 85.6621 98.7147 85.6621 679.473 22.6263 108.359 32.7819 -1272.76 GPRESSAVG: 118600 515.334 78.9427 106.422 92.7701 673.235 16.4554 103.562 40.7583 -1268.19 ENERGY: 118600 6339.8337 12253.2290 5020.8287 245.5172 -113144.9509 1035.0078 1.5471 0.0000 35115.7166 -53133.2708 307.6621 -88248.9874 -52945.2221 307.8161 -12321.8072 15.1101 455904.1624 -21.3804 -26.5414 SMD 118700 -9.65122 -11.8852 5.5288 0 0 -92.9493 PRESSURE: 118700 -12233 96.1538 329.307 96.1538 -11789.8 266.536 340.059 285.558 -13861.1 GPRESSURE: 118700 222.451 240.865 284.099 25.3064 432.378 163.338 135.783 117.307 -1687.37 PRESSAVG: 118700 565.557 72.126 152.218 72.126 687.893 3.61575 161.799 17.0546 -1108.14 GPRESSAVG: 118700 578.657 84.0775 137.302 62.3706 684.286 5.55096 150.054 4.83663 -1117.61 ENERGY: 118700 6436.7472 12212.0190 5027.1395 249.3099 -113500.7622 1179.3258 2.0787 0.0000 35272.5143 -53121.6278 309.0358 -88394.1421 -52935.0920 309.1412 -12627.9831 -344.1797 455190.6619 48.4365 48.4448 SMD 118800 -9.93111 -12.2449 5.94339 0 0 -121.824 PRESSURE: 118800 -11532.4 -27.0072 199.252 -27.0072 -11443.4 -214.55 211.446 -205.16 -12922 GPRESSURE: 118800 883.066 -0.674216 163.185 -150.45 581.202 -190.127 242.919 -187.361 -1035.14 PRESSAVG: 118800 603.572 55.8429 128.209 55.8429 615.182 73.4283 142.775 88.9057 -1180.06 GPRESSAVG: 118800 596.213 54.0588 144.537 58.8555 622.191 72.1395 154.727 102.909 -1173.47 ENERGY: 118800 6357.5066 12062.5849 5014.5474 248.0289 -113389.0179 1181.7416 1.0691 0.0000 35401.7195 -53121.8199 310.1678 -88523.5394 -52943.0898 309.0602 -11965.9261 143.0418 455118.1106 12.8975 14.9782 SMD 118900 -9.69288 -12.3416 6.30589 0 0 -147.079 PRESSURE: 118900 -11948 144.469 77.2932 144.469 -11166.2 23.9393 87.1188 38.3748 -13585.2 GPRESSURE: 118900 457.921 109.519 78.0303 157.792 718.038 -175.662 128.773 -146.487 -1484.03 PRESSAVG: 118900 604.083 18.5629 177.827 18.5629 578.268 30.7845 187.336 42.074 -1116.02 GPRESSAVG: 118900 607.995 24.6765 173.789 29.1008 574.544 41.8501 188.303 36.4443 -1118.7 ENERGY: 118900 6414.2542 12148.6309 5061.4588 267.0049 -113358.3802 1204.8031 1.4720 0.0000 35023.0525 -53237.7039 306.8502 -88260.7563 -53052.9405 308.8825 -12233.1439 -102.6888 454834.1149 22.1110 21.2786 SMD 119000 -9.50993 -11.9301 6.278 0 0 -145.211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 119000 -11855.3 142.165 260.886 142.165 -11494 -303.013 272.728 -290.225 -13327.6 GPRESSURE: 119000 359.082 75.6528 202.497 -123.917 589.061 -282.185 254.959 -350.311 -1621.84 PRESSAVG: 119000 529.664 -16.5506 224.342 -16.5506 618.192 10.4557 236.125 25.7496 -1192.03 GPRESSAVG: 119000 531.214 -20.276 213.124 -19.1642 622.587 7.48436 240.248 24.6147 -1188.77 TIMING: 119000 CPU: 2762.32, 0.0232417/step Wall: 2762.32, 0.0232417/step, 37.968 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 119000 6349.9659 12062.3501 5101.2324 241.5607 -113184.6523 1044.0121 1.6557 0.0000 35188.2636 -53195.6117 308.2977 -88383.8754 -53007.7997 308.3494 -12225.6671 -224.5668 455918.6010 -14.7259 -11.6563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES SMD 119100 -9.78673 -11.7576 6.22657 0 0 -141.708 PRESSURE: 119100 -11987.4 -162.645 166.031 -162.645 -12290.5 -76.4109 172.494 -68.9751 -13339.3 GPRESSURE: 119100 242.978 -1.22612 279.952 21.0443 208.253 -170.577 208.352 -35.401 -1618.54 PRESSAVG: 119100 550.567 56.4889 156.465 56.4889 575.234 -34.0951 164.557 -25.7185 -1074.84 GPRESSAVG: 119100 552.624 52.1842 167.428 54.7834 581.348 -29.9306 162.068 -22.8397 -1078.92 ENERGY: 119100 6418.3955 12117.1527 4934.4021 248.7208 -113337.1926 1266.5750 0.6324 0.0000 35156.2691 -53195.0449 308.0174 -88351.3140 -53008.3923 308.6697 -12539.0689 -389.1018 455666.2226 16.9877 18.3507 SMD 119200 -9.43145 -11.966 6.12153 0 0 -134.478 PRESSURE: 119200 -11576.7 -370.968 229.41 -370.968 -11967.7 -247.498 237.589 -231.981 -13594.2 GPRESSURE: 119200 738.25 -26.1729 360.589 -103.25 377.393 -214.56 173.877 -59.9837 -1310 PRESSAVG: 119200 443.278 9.69317 134.825 9.69317 573.002 -19.6449 145.806 -5.03364 -1020.24 GPRESSAVG: 119200 438.053 8.2808 129.726 16.5669 579.408 -25.3718 144.902 -5.52274 -1018.08 ENERGY: 119200 6409.2436 12105.9878 5083.1463 253.6471 -113234.2333 1122.6040 1.0780 0.0000 35109.1947 -53149.3319 307.6049 -88258.5266 -52961.6333 309.0309 -12379.5556 -64.7855 456505.1396 -1.3202 -0.2076 SMD 119300 -9.19101 -12.033 5.7541 0 0 -109.019 PRESSURE: 119300 -11758.1 154.865 12.0075 154.865 -10751.9 -150.035 15.0646 -137.354 -12840.1 GPRESSURE: 119300 683.109 145.763 -141.281 84.3521 1390.85 -188.417 63.4933 161.723 -649.901 PRESSAVG: 119300 608.351 11.7212 216.394 11.7212 550.258 -4.14339 220.319 8.3435 -1186.08 GPRESSAVG: 119300 608.592 13.2195 209.68 -5.56029 531.509 -11.6974 215.321 8.35891 -1180.9 ENERGY: 119300 6510.7596 12223.2642 5025.5942 250.3222 -113612.7929 1554.4347 0.7098 0.0000 34928.2930 -53119.4152 306.0200 -88047.7082 -52941.1173 308.8872 -11783.3477 474.6850 455631.1279 -9.1571 -13.5994 SMD 119400 -9.30454 -12.1936 5.57345 0 0 -96.5378 PRESSURE: 119400 -12499 -9.39077 99.5116 -9.39077 -12512.5 -55.48 107.129 -40.2974 -13408.5 GPRESSURE: 119400 -418.21 31.4346 9.74567 58.0136 -81.676 101.572 23.3739 214.52 -1433.85 PRESSAVG: 119400 470.36 120.504 163.057 120.504 577.731 39.1136 168.071 53.4418 -1072.36 GPRESSAVG: 119400 467.853 116.938 165.902 133.753 589.601 38.2736 163.186 58.1054 -1078.99 ENERGY: 119400 6392.2632 12170.7849 4976.9984 237.2467 -113214.3810 1024.1260 1.6707 0.0000 35264.5055 -53146.7855 308.9657 -88411.2910 -52954.7749 308.7084 -12806.6635 -644.5802 456245.0337 -8.0894 -7.1802 SMD 119500 -9.66533 -12.5411 5.90422 0 0 -119.589 PRESSURE: 119500 -11601.4 -41.6214 444.599 -41.6214 -11848.9 40.915 451.098 52.9294 -13193.6 GPRESSURE: 119500 335.081 324.878 149.515 42.1775 306.418 0.802602 392.381 -48.7494 -1204.51 PRESSAVG: 119500 504.224 156.082 100.12 156.082 478.534 100.452 106.702 114.153 -911.397 GPRESSAVG: 119500 507.698 166.974 89.3787 140.732 471.109 109.428 128.521 116.319 -904.84 ENERGY: 119500 6382.1007 12218.6832 5010.1765 256.8966 -113445.6171 1315.9482 0.8464 0.0000 35108.1043 -53152.8614 307.5954 -88260.9657 -52971.2895 308.4940 -12214.6274 -187.6717 455426.9818 23.7867 24.6556 SMD 119600 -9.70442 -12.9075 5.51749 0 0 -92.7888 PRESSURE: 119600 -11277.4 -40.0467 373.61 -40.0467 -11799.7 80.4757 383.801 85.7321 -13114.3 GPRESSURE: 119600 626.142 60.0356 223.74 17.3616 417.286 24.5942 118.685 126.736 -932.088 PRESSAVG: 119600 528.929 179.967 74.7383 179.967 537.35 3.3225 82.9286 9.05794 -1095.26 GPRESSAVG: 119600 532.722 166.383 91.3856 192.704 534.91 9.35771 65.745 0.87799 -1088.67 ENERGY: 119600 6284.7894 12085.1053 4984.9657 241.1058 -113245.2022 1041.9107 0.8571 0.0000 35467.8945 -53138.5737 310.7476 -88606.4682 -52946.2203 309.1815 -12063.8383 37.1133 455220.2356 -9.6616 -7.0120 SMD 119700 -9.47158 -12.7669 5.4709 0 0 -89.6208 PRESSURE: 119700 -11618.5 43.9813 283.237 43.9813 -12017.3 269.628 299.194 274.972 -13812 GPRESSURE: 119700 565.913 151.208 368.425 77.1487 364.185 193.016 148.463 100.184 -1588.49 PRESSAVG: 119700 538.663 108.254 81.8457 108.254 482.909 40.4734 94.3409 46.7202 -1039.79 GPRESSAVG: 119700 538.213 122.758 74.5052 95.1498 488.052 41.9032 90.525 48.9235 -1051.37 ENERGY: 119700 6362.6750 12032.4928 5026.8499 246.0191 -113029.5733 953.7380 0.9410 0.0000 35211.4027 -53195.4548 308.5004 -88406.8575 -53010.2542 308.3483 -12482.6382 -219.4642 456516.8414 -6.0734 -8.3678 SMD 119800 -9.39784 -12.5052 5.7393 0 0 -108.339 PRESSURE: 119800 -11335.8 116.88 282.801 116.88 -11639.6 -86.7132 293.725 -77.8162 -13250.6 GPRESSURE: 119800 820.259 13.6648 264.632 25.2537 739.143 -116.96 257.968 12.1419 -1067.53 PRESSAVG: 119800 645.642 124.063 88.5998 124.063 371.839 -46.4417 100.035 -35.6121 -1101.09 GPRESSAVG: 119800 646.457 100.568 95.2713 137.393 372.526 -49.6075 106.416 -40.3045 -1106.89 ENERGY: 119800 6359.0072 12232.9630 5031.8605 255.1083 -113187.7521 1102.9162 0.9028 0.0000 35152.9191 -53052.0750 307.9880 -88204.9941 -52864.2534 308.4410 -12075.3580 163.9587 456185.0590 -27.8692 -29.3013 SMD 119900 -9.14407 -12.0976 6.40248 0 0 -154.485 PRESSURE: 119900 -11825.2 14.8857 365.119 14.8857 -11472.8 -230.791 372.363 -223.041 -12740.7 GPRESSURE: 119900 468.141 -29.0298 138.108 25.799 643.228 6.85393 275.386 -134.961 -708.262 PRESSAVG: 119900 599.707 18.5199 234.716 18.5199 458.583 10.8718 243.67 18.395 -1092.95 GPRESSAVG: 119900 588.755 43.6997 235.172 0.23304 453.348 6.32579 249.522 22.5359 -1079.19 ENERGY: 119900 6378.1241 12250.2775 5040.7372 257.9016 -113590.2733 1320.7188 2.1316 0.0000 35129.7786 -53210.6038 307.7853 -88340.3824 -53029.0114 308.6469 -12012.9028 134.3692 455963.5197 -11.5551 -12.3639 SMDTITLE: TS CURRENT_POSITION FORCE SMD 120000 -9.49933 -11.5115 6.55782 0 0 -165.348 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 120000 -12508.4 123.36 322.785 123.36 -12327.6 -280.554 333.484 -268.629 -13058 GPRESSURE: 120000 80.3929 36.6818 214.872 -130.294 238.621 18.1146 341.6 -34.7012 -1233.56 PRESSAVG: 120000 511.364 20.2173 108.148 20.2173 469.609 -73.8895 119.109 -64.6286 -968.134 GPRESSAVG: 120000 514.256 13.4386 107.134 39.8797 475.266 -68.2234 123.386 -67.2534 -972.171 TIMING: 120000 CPU: 2785.57, 0.0232469/step Wall: 2785.57, 0.0232469/step, 37.97 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 6390.3865 12129.9310 5076.8473 272.3361 -113344.2285 1082.3080 1.5849 0.0000 35181.7729 -53209.0619 308.2408 -88390.8348 -53020.6856 308.5060 -12631.3430 -304.8493 455822.0112 4.2795 5.7836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES SMD 120100 -9.70193 -11.5434 6.71648 0 0 -176.44 PRESSURE: 120100 -11782.8 238.022 19.7057 238.022 -11317.4 -133.579 34.3427 -118.412 -12692.9 GPRESSURE: 120100 657.721 121.065 252.184 41.1777 777.53 -30.6924 245.37 -98.5172 -770.506 PRESSAVG: 120100 547.589 33.022 167.476 33.022 541.489 28.6629 181.068 40.105 -1040.33 GPRESSAVG: 120100 556.642 31.6243 160.874 20.6891 537.9 28.274 166.876 38.7379 -1047.08 ENERGY: 120100 6404.9224 12283.6395 5070.8231 253.0071 -113304.8825 1121.0128 1.5258 0.0000 35042.3471 -53127.6048 307.0193 -88169.9519 -52946.6541 308.4993 -11931.0310 221.5817 454861.5040 16.2492 15.8220 SMD 120200 -9.34601 -11.4698 6.49086 0 0 -160.834 PRESSURE: 120200 -11873 133.144 46.9305 133.144 -11041.2 266.262 62.6232 295.467 -12823.3 GPRESSURE: 120200 470.048 152.021 96.9911 160.002 899.166 142.803 136.792 107.217 -803.365 PRESSAVG: 120200 464.246 111.35 159.308 111.35 494.484 -52.462 174.729 -35.1797 -1049.29 GPRESSAVG: 120200 450.456 108.535 164.656 113.806 502.24 -63.0086 177.976 -33.1487 -1041.44 ENERGY: 120200 6385.2545 12226.9655 5073.6993 245.7905 -113331.4292 1018.8295 2.6747 0.0000 35234.4306 -53143.7848 308.7022 -88378.2153 -52965.7543 309.1278 -11912.5089 188.6164 455205.4461 -30.1868 -29.5830 LDB: ============= START OF LOAD BALANCING ============== 2834.63 LDB: ============== END OF LOAD BALANCING =============== 2834.63 SMD 120300 -9.54786 -11.8322 5.9041 0 0 -120.136 PRESSURE: 120300 -11956.2 223.995 54.4074 223.995 -11600.9 -434.336 68.119 -399.704 -13613.4 GPRESSURE: 120300 468.06 143.96 -83.9764 485.316 356.346 -314.147 -14.2102 -363.441 -1393.68 PRESSAVG: 120300 581.314 157.001 144.687 157.001 647.492 -35.6818 158.153 -3.3281 -1175.09 GPRESSAVG: 120300 586.62 156.434 143.152 163.644 651.575 -31.0845 164.035 -2.35214 -1178.04 ENERGY: 120300 6413.7091 12092.4717 5027.9648 273.1759 -113470.6710 1173.3446 3.0814 0.0000 35244.0100 -53242.9134 308.7861 -88486.9235 -53051.4671 309.1281 -12390.1546 -189.7576 455320.2721 17.9038 20.0506 LDB: ============= START OF LOAD BALANCING ============== 2836.94 LDB: TIME 2836.94 LOAD: AVG 1.52336 MAX 1.58186 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24523 LDB: TIME 2836.94 LOAD: AVG 1.52336 MAX 1.58186 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24523 LDB: ============== END OF LOAD BALANCING =============== 2836.94 SMD 120400 -9.76622 -12.2814 5.83087 0 0 -115.117 PRESSURE: 120400 -12130.8 117.711 353.646 117.711 -11938 246.762 371.825 287.759 -13478.3 GPRESSURE: 120400 125.583 96.7065 144.193 230.416 336.625 38.3339 273.463 246.02 -1553.38 PRESSAVG: 120400 524.982 140.4 179.153 140.4 522.902 27.8226 193.74 65.0151 -997.286 GPRESSAVG: 120400 524.203 137.184 173.09 136.862 521.182 28.7752 194.752 59.7236 -998.477 ENERGY: 120400 6297.2698 12045.0227 5030.2054 265.5328 -113082.0898 964.2687 4.5837 0.0000 35155.7823 -53319.4244 308.0131 -88475.2068 -53128.7533 308.4634 -12515.7148 -363.7254 456157.8698 16.8661 15.6360 SMD 120500 -9.69039 -12.2745 5.82554 0 0 -114.817 PRESSURE: 120500 -11480.8 47.1468 293.966 47.1468 -11906.4 -95.7094 300.184 -71.6175 -13072 GPRESSURE: 120500 599.038 19.4913 235.414 0.519461 576.268 -243.879 263.957 -289.753 -916.603 PRESSAVG: 120500 666.573 -30.9205 149.434 -30.9205 491.479 -31.5253 159.896 1.0213 -1135.85 GPRESSAVG: 120500 666.588 -22.8762 141.254 -46.4693 491.173 -34.1834 154.786 5.86624 -1134.34 ENERGY: 120500 6379.4263 12150.2540 5023.3901 251.1710 -113375.8528 1184.3609 1.3431 0.0000 35212.9309 -53172.9764 308.5138 -88385.9073 -52988.4694 308.2835 -12153.0852 86.2344 455280.5985 7.3992 7.8069 SMD 120600 -9.6701 -11.8032 5.91396 0 0 -121.03 PRESSURE: 120600 -11768.7 153.27 140.889 153.27 -11893.6 -161.09 153.757 -145.054 -13232.7 GPRESSURE: 120600 553.556 6.65413 -25.3518 109.61 695.488 -203.582 40.155 68.4565 -1175.2 PRESSAVG: 120600 635.292 20.1018 118.233 20.1018 425.321 5.19149 127.044 24.7955 -1131.37 GPRESSAVG: 120600 630.495 16.251 131.965 41.0166 422.707 10.5515 128.786 19.016 -1135.03 ENERGY: 120600 6338.9455 12263.1716 5058.9404 232.0838 -113050.3158 1140.7826 1.2778 0.0000 34875.0310 -53140.0832 305.5533 -88015.1142 -52957.0229 307.8507 -12298.3161 24.6150 456947.2626 -23.5845 -27.2762 SMD 120700 -9.72955 -11.3134 5.70541 0 0 -106.61 PRESSURE: 120700 -11247.4 68.465 393.527 68.465 -11607.9 -387.793 401.761 -374.105 -13169.4 GPRESSURE: 120700 1223.89 5.40356 505.167 107.512 911.572 -205.321 218.493 -233.933 -1053.41 PRESSAVG: 120700 602.936 -38.7046 155.916 -38.7046 528.469 -23.4671 169.704 -8.64338 -1178.5 GPRESSAVG: 120700 612.169 -42.2434 146.274 -44.8227 522.04 -27.2472 174.283 -1.98774 -1178.78 ENERGY: 120700 6376.7161 12071.7593 4989.1796 237.6767 -113449.7023 1385.1589 1.3109 0.0000 35296.3957 -53091.5050 309.2451 -88387.9007 -52906.8209 307.4086 -12008.2288 360.6842 456630.1684 -15.6980 -14.8576 SMD 120800 -9.46657 -11.4787 5.77697 0 0 -111.651 PRESSURE: 120800 -11604.7 80.1212 60.1712 80.1212 -11747.8 -54.2054 65.0058 -30.6394 -13096.6 GPRESSURE: 120800 406.51 86.1601 55.4804 194.794 319.883 78.5927 0.808458 164.619 -1241.46 PRESSAVG: 120800 645.783 -59.362 129.026 -59.362 440.442 41.4337 134.924 59.3229 -1007.48 GPRESSAVG: 120800 634.938 -57.8814 129.194 -56.2422 440.871 47.3469 136.032 60.4002 -1005.78 ENERGY: 120800 6322.6937 12246.6494 5079.4898 235.1821 -113172.4252 1018.2686 1.5322 0.0000 35196.6925 -53071.9169 308.3715 -88268.6094 -52882.1214 308.7514 -12149.7131 -171.6879 457139.3508 26.2484 23.3430 SMD 120900 -9.24814 -11.9174 5.90299 0 0 -120.476 PRESSURE: 120900 -11541.2 70.81 203.691 70.81 -11875.3 -242.451 214.342 -221.355 -12662.7 GPRESSURE: 120900 536.084 209.277 145.907 136.777 284.599 -81.5615 178.311 -12.6744 -799.305 PRESSAVG: 120900 599.348 -19.3405 135.259 -19.3405 568.535 -13.3247 139.605 9.8071 -1110.81 GPRESSAVG: 120900 604.809 -25.3681 143.332 -16.3258 558.393 -14.5719 132.258 13.4139 -1104.97 ENERGY: 120900 6291.5662 12202.0765 5042.7983 245.7177 -112981.8178 1099.8627 1.6023 0.0000 35005.3938 -53092.8005 306.6955 -88098.1943 -52906.7397 308.1958 -12026.4075 7.1260 457577.8830 19.0228 19.4116 SMD 121000 -9.32766 -12.3171 5.68336 0 0 -105.286 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 121000 -11496.9 -97.0858 256.154 -97.0858 -11173 -106.756 259.718 -77.3157 -12588.1 GPRESSURE: 121000 602.462 -180.608 213.476 -47.0211 857.581 -146.304 -75.6605 -51.4394 -590.928 PRESSAVG: 121000 717.259 -44.7262 123.776 -44.7262 394.549 -99.8894 130.091 -74.2252 -1122.54 GPRESSAVG: 121000 726.826 -39.0792 120.857 -50.5788 396.604 -101.112 134.792 -73.0813 -1121.91 TIMING: 121000 CPU: 2808.74, 0.0231755/step Wall: 2808.74, 0.0231755/step, 37.8469 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121000 6345.2611 11988.3252 5060.0088 251.6277 -113284.3138 1337.2131 1.9252 0.0000 35221.6768 -53078.2759 308.5904 -88299.9527 -52907.5074 308.4704 -11752.6971 289.7048 455842.6106 -3.5767 0.5061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES SMD 121100 -9.77664 -12.9944 5.37878 0 0 -84.1936 PRESSURE: 121100 -11767.6 63.1614 41.7709 63.1614 -12163.5 26.2306 59.2955 65.0807 -13457.8 GPRESSURE: 121100 224.058 175.228 -60.9913 -91.8935 25.5818 118.048 77.8472 16.6314 -1322.57 PRESSAVG: 121100 657.576 12.6518 145.948 12.6518 339.818 -83.8322 154.404 -51.2849 -974.899 GPRESSAVG: 121100 658.394 8.57566 151.13 19.8483 340.271 -93.2414 148.159 -60.2166 -977.56 ENERGY: 121100 6403.4567 12164.1588 5124.3196 245.0321 -112937.9395 1025.6205 4.9933 0.0000 35084.7955 -52885.5630 307.3912 -87970.3584 -52707.4088 309.0934 -12462.9521 -357.6447 456989.7582 7.4984 7.0353 SMD 121200 -10.1197 -13.7999 5.35124 0 0 -82.3494 PRESSURE: 121200 -11953.4 -204.489 121.355 -204.489 -12661.4 -101.908 135.74 -76.3989 -13328.6 GPRESSURE: 121200 556.682 -122.643 58.976 -56.2196 -430.938 -200.376 152.146 -358.162 -1369.65 PRESSAVG: 121200 657.158 25.917 221.561 25.917 368.335 -31.0442 237.075 3.50689 -1073.86 GPRESSAVG: 121200 660.109 33.3009 226.017 17.5217 372.987 -24.9894 242.327 0.629189 -1078.96 ENERGY: 121200 6338.2676 12183.2259 5048.2066 249.6119 -112953.3515 1022.3644 2.6162 0.0000 35145.8110 -52963.2479 307.9257 -88109.0589 -52774.5595 309.1982 -12647.7820 -414.6342 456528.8983 -16.1237 -15.2894 SMD 121300 -10.0955 -13.785 5.32957 0 0 -80.9134 PRESSURE: 121300 -11437.2 -93.1886 2.21965 -93.1886 -11662.3 -51.4788 10.0069 -28.7955 -12777.7 GPRESSURE: 121300 834.008 7.09369 -87.9262 -86.4381 234.567 5.94345 -32.0573 -33.7416 -874.248 PRESSAVG: 121300 819.174 -51.2619 59.8099 -51.2619 282.111 -22.4168 73.4589 1.79032 -1043.52 GPRESSAVG: 121300 805.424 -50.5933 46.0541 -52.3864 287.709 -22.3961 65.0196 2.24288 -1039.65 ENERGY: 121300 6327.1577 12191.7699 5060.1268 235.4476 -113158.1767 1230.8016 1.5644 0.0000 35053.6018 -53057.7069 307.1179 -88111.3087 -52874.6948 308.5024 -11959.0960 64.7759 457001.7328 19.2547 17.8264 SMD 121400 -9.92579 -13.6726 5.45262 0 0 -89.532 PRESSURE: 121400 -11758.8 233.876 165.538 233.876 -11822.7 307.414 169.036 331.566 -13313.9 GPRESSURE: 121400 424.959 156.119 51.6657 -3.90406 56.2487 130.379 -36.4522 141.198 -1324.57 PRESSAVG: 121400 618.995 -50.1177 51.1397 -50.1177 405.8 -64.9118 57.2498 -41.3715 -1062.15 GPRESSAVG: 121400 614.92 -50.6642 58.7762 -38.5057 408.05 -64.3518 55.769 -30.8311 -1063.22 ENERGY: 121400 6372.1368 12136.5029 5049.7596 229.9316 -113307.2097 1249.5270 2.3671 0.0000 35178.4098 -53088.5748 308.2113 -88266.9846 -52901.3308 308.0034 -12298.4669 -281.1211 457180.2581 -12.4514 -13.4151 SMD 121500 -9.79788 -13.0767 5.44214 0 0 -88.8731 PRESSURE: 121500 -11542.7 -204.429 110.162 -204.429 -11688.3 206.691 102.522 225.965 -12162.2 GPRESSURE: 121500 792.767 -132.02 82.7225 -235.855 464.503 22.4447 -92.9262 80.3575 -145.489 PRESSAVG: 121500 642.192 36.5566 67.4383 36.5566 308.781 29.4671 64.5923 50.2223 -889.148 GPRESSAVG: 121500 644.531 24.9529 70.0527 36.0056 308.458 27.2755 77.6428 39.4116 -873.948 ENERGY: 121500 6281.3894 12122.5394 5042.0918 253.3507 -113524.2947 1520.1457 1.4600 0.0000 35134.5400 -53168.7776 307.8270 -88303.3176 -52985.1464 307.8657 -11797.7190 370.5937 456487.4940 20.6084 26.3471 SMD 121600 -9.41926 -12.3054 5.70084 0 0 -106.917 PRESSURE: 121600 -11256.9 -45.5769 127.164 -45.5769 -11853.4 -194.188 120.02 -179.684 -12804.1 GPRESSURE: 121600 714.431 167.327 81.9844 10.9957 336.517 -141.58 20.362 -313.708 -932.128 PRESSAVG: 121600 535.84 -49.0495 110.482 -49.0495 272.049 -62.5962 100.065 -45.6805 -919.771 GPRESSAVG: 121600 542.596 -37.3499 105.679 -55.2691 273.481 -59.3465 97.9767 -33.7504 -935.489 ENERGY: 121600 6278.2061 12196.0372 5046.1138 244.7635 -113470.0925 1294.8532 2.2276 0.0000 35206.2457 -53201.6455 308.4552 -88407.8912 -53011.2436 307.5714 -11971.4514 39.6064 456471.3929 -37.2937 -39.8042 SMD 121700 -8.99917 -12.2308 5.65934 0 0 -104.103 PRESSURE: 121700 -11533 183.415 188.872 183.415 -11877.3 68.4653 193.576 89.6112 -12969.8 GPRESSURE: 121700 442.677 -122.627 189.5 30.9093 469.191 -94.6766 56.03 56.0921 -872.178 PRESSAVG: 121700 701.073 37.118 195.098 37.118 351.099 57.7644 193.101 76.3148 -1002.96 GPRESSAVG: 121700 696.661 34.3292 196.563 33.1594 349.456 71.4564 184.504 65.6079 -999.721 ENERGY: 121700 6307.0236 12209.5722 5058.0436 220.2801 -113215.3039 1047.2219 2.5019 0.0000 35029.2646 -53341.3960 306.9046 -88370.6606 -53152.1509 308.0858 -12126.7020 13.2296 456650.1801 16.4045 15.4654 SMD 121800 -9.21864 -12.7034 6.09022 0 0 -134.11 PRESSURE: 121800 -11852.9 123.006 58.1532 123.006 -12741.4 -177.211 67.985 -155.827 -13523.2 GPRESSURE: 121800 315.907 -24.5415 -43.1625 153.891 -296.39 -126.795 4.97133 -53.6182 -1401.7 PRESSAVG: 121800 657.602 54.0036 214.076 54.0036 434.907 -26.6751 222.914 -7.1782 -1006.01 GPRESSAVG: 121800 659.669 53.7175 211.909 55.6877 435.446 -32.8226 223.596 -5.34861 -1005.14 ENERGY: 121800 6352.9447 12104.9125 5088.5972 227.5384 -113403.3850 1166.8543 2.4034 0.0000 35184.3790 -53275.7556 308.2636 -88460.1346 -53098.1972 307.4740 -12705.8526 -460.7291 456548.5152 28.8323 29.9906 SMD 121900 -9.44156 -12.5003 5.94323 0 0 -123.967 PRESSURE: 121900 -11476.2 -100.622 512.611 -100.622 -11726.4 -31.0846 525.012 -14.9094 -12874.5 GPRESSURE: 121900 732.147 -233.101 219.144 -79.1573 697.483 328.349 572.129 44.9867 -749.145 PRESSAVG: 121900 614.558 84.4028 164.584 84.4028 286.255 57.7486 175.742 76.0355 -1011.68 GPRESSAVG: 121900 610.582 83.3963 174.923 86.9692 286.822 46.3485 177.883 78.2388 -1012.56 ENERGY: 121900 6294.2890 12219.4382 5073.6882 234.4838 -113552.4869 1386.5957 1.5053 0.0000 35075.8950 -53266.5918 307.3132 -88342.4868 -53082.2797 307.9935 -12025.7155 226.8283 455734.9167 -36.9557 -38.3867 SMD 122000 -9.65865 -12.2624 5.28109 0 0 -78.0315 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 122000 -11432.1 -320.254 269.178 -320.254 -11512.5 -323.056 276.53 -314.69 -12772.9 GPRESSURE: 122000 945.603 -247.313 248.89 -375.507 733.849 -212.883 117.947 -233.446 -665.129 PRESSAVG: 122000 778.081 76.1628 191.835 76.1628 323.29 -40.4813 200.949 -25.3397 -1045.47 GPRESSAVG: 122000 778.859 79.5101 186.849 69.3317 318.499 -30.5262 192.418 -19.9324 -1040.71 TIMING: 122000 CPU: 2831.97, 0.0232282/step Wall: 2831.97, 0.0232282/step, 37.9264 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122000 6309.2601 12231.6926 5082.2295 238.3596 -113514.8935 1307.0997 0.6393 0.0000 35108.4012 -53237.2116 307.5980 -88345.6127 -53055.2409 308.1609 -11905.8459 338.1074 455767.8646 18.6341 18.8839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES SMD 122100 -9.63115 -12.4653 5.54531 0 0 -96.4581 PRESSURE: 122100 -11646 15.4203 221.812 15.4203 -12441.9 185.755 227.051 200.568 -14009 GPRESSURE: 122100 499.184 -86.4792 107.633 -191.112 -277.903 173.998 130.616 23.0111 -1997.04 PRESSAVG: 122100 721.525 6.66326 122.716 6.66326 282.114 47.4082 132.173 56.9712 -1101.09 GPRESSAVG: 122100 719.48 -5.76241 114.983 7.26796 284.497 29.6585 134.432 53.8276 -1106.03 ENERGY: 122100 6369.3831 12174.3187 5062.9627 244.5069 -113509.4399 1182.7880 0.5692 0.0000 35177.9197 -53296.9916 308.2071 -88474.9113 -53108.5708 307.4804 -12698.9363 -591.9214 455683.0623 -32.4840 -34.0194 SMD 122200 -9.66845 -12.7877 5.72935 0 0 -109.315 PRESSURE: 122200 -11066.8 147.463 214.576 147.463 -10999.5 168.999 211.605 183.285 -12993.6 GPRESSURE: 122200 1180.18 130.073 239.29 -21.4962 802.486 30.3216 125.046 285.301 -711.39 PRESSAVG: 122200 822.551 -16.584 76.796 -16.584 390.114 -32.0055 77.7714 -16.9634 -1096.38 GPRESSAVG: 122200 830.771 -7.08243 82.9455 -8.06257 385.213 -21.309 81.7967 -13.5151 -1098.37 ENERGY: 122200 6254.9305 12261.7410 5075.8977 228.3772 -113592.1472 1258.0172 0.8328 0.0000 35298.6155 -53213.7353 309.2645 -88512.3509 -53025.2436 308.7512 -11686.6181 423.7583 454643.6397 38.7625 39.2040 SMD 122300 -9.93117 -13.0941 5.6113 0 0 -101.182 PRESSURE: 122300 -11906.3 -68.0916 513.423 -68.0916 -12049.5 -45.9505 502.635 -31.3121 -13738.9 GPRESSURE: 122300 492.618 -10.5172 302.456 35.4914 186.994 32.9478 42.3281 92.5884 -1450.02 PRESSAVG: 122300 782.802 56.5708 78.9052 56.5708 411.016 83.3825 71.691 99.7111 -1245.14 GPRESSAVG: 122300 778.315 52.1355 71.9416 51.9749 418.821 84.7007 80.2003 89.2854 -1240.95 ENERGY: 122300 6406.5126 12181.0783 5066.1093 247.9277 -113260.2195 1172.3329 0.8677 0.0000 35069.7154 -53115.6757 307.2590 -88185.3910 -52927.6031 308.9822 -12564.9053 -256.8014 455034.6246 -17.1088 -14.6051 SMD 122400 -10.1157 -13.5998 5.23638 0 0 -75.2025 PRESSURE: 122400 -11993.1 -45.2641 154.166 -45.2641 -11803.8 -375.907 148.598 -372.16 -12863.3 GPRESSURE: 122400 643.646 -28.92 -113.765 -110.934 682.558 -225.683 -78.5143 -273.71 -752.729 PRESSAVG: 122400 610.396 51.6826 150.865 51.6826 408.384 24.5741 141.587 32.5617 -991.185 GPRESSAVG: 122400 613.705 55.5924 160.083 48.9589 407.988 31.5302 127.513 38.4174 -984.333 ENERGY: 122400 6410.4630 12224.2034 5053.3557 241.2433 -113064.1837 1030.6217 0.1665 0.0000 35060.5717 -53043.5583 307.1789 -88104.1300 -52856.2232 308.5198 -12220.0803 191.1582 455318.0150 9.1982 12.4536 SMD 122500 -10.1436 -13.8594 5.40471 0 0 -86.9678 PRESSURE: 122500 -11965.9 0.488099 265.923 0.488099 -12071.2 23.6744 259.961 32.0746 -12468 GPRESSURE: 122500 681.97 -81.3388 382.632 -27.5529 633.992 -138.987 229.875 -58.5265 -649.172 PRESSAVG: 122500 609.191 5.22565 100.936 5.22565 364.747 -22.7646 94.3546 -13.4575 -970.6 GPRESSAVG: 122500 606.736 3.56332 89.0487 3.1144 359.486 -26.8596 112.037 -19.6681 -976.664 ENERGY: 122500 6295.1763 12129.8909 5083.5916 238.2820 -113264.9676 1068.7608 1.2038 0.0000 35496.4775 -52951.5848 310.9981 -88448.0623 -52757.9082 308.9032 -12168.3713 222.2635 455308.1513 1.1128 -3.4810 SMD 122600 -10.3671 -13.4965 5.56186 0 0 -97.9555 PRESSURE: 122600 -12049.6 -67.9311 190.597 -67.9311 -12176.9 218.249 190.339 212.961 -13403.5 GPRESSURE: 122600 576.933 -58.0791 179.796 -45.3062 94.5375 16.5548 262.991 -46.7219 -1483.34 PRESSAVG: 122600 648.079 22.0156 71.643 22.0156 372.342 -75.5699 71.4959 -73.5997 -1049.76 GPRESSAVG: 122600 647.096 27.4308 86.4357 20.0584 374.414 -84.2289 63.1714 -76.1829 -1057.05 ENERGY: 122600 6370.9333 12178.0581 5054.6398 230.9773 -113213.1503 1263.8815 1.0197 0.0000 35196.1041 -52917.5366 308.3664 -88113.6407 -52724.4270 308.8047 -12543.3449 -270.6229 456704.8001 -9.7786 -11.8474 SMD 122700 -10.4212 -13.1491 5.2978 0 0 -79.6783 PRESSURE: 122700 -11676.6 20.183 -112.119 20.183 -11447.3 27.6684 -116.256 17.7288 -13544 GPRESSURE: 122700 728.921 -213.737 -47.2273 -264.482 528.168 -8.80239 -98.4668 -66.0873 -1245.57 PRESSAVG: 122700 703.904 10.3511 142.026 10.3511 482.322 -111.205 135.998 -120.263 -1160.65 GPRESSAVG: 122700 700.462 -2.29107 136.218 12.2222 475.99 -105.266 132.789 -117.742 -1153.24 ENERGY: 122700 6349.8813 12329.5929 5041.0753 246.3941 -113262.9108 1243.3444 1.0072 0.0000 35182.4729 -52869.1427 308.2469 -88051.6156 -52684.9853 309.2829 -12222.6254 3.8404 455801.8242 8.5237 7.7379 SMD 122800 -10.2701 -13.2965 5.64365 0 0 -103.777 PRESSURE: 122800 -10436.1 78.468 162.601 78.468 -11477.6 43.6377 168.834 32.2336 -13067.5 GPRESSURE: 122800 1178.6 -20.0591 111.631 -203.249 543.552 134.233 81.7177 -47.3344 -1076.59 PRESSAVG: 122800 622.412 -42.4756 158.637 -42.4756 420.077 -30.2069 161.951 -38.912 -1064.21 GPRESSAVG: 122800 613.019 -29.462 154.736 -45.6403 422.437 -30.1935 158.854 -33.7189 -1067.75 ENERGY: 122800 6346.2885 12300.8642 5073.4376 239.5657 -113561.6358 1371.3120 1.8269 0.0000 35198.7145 -53029.6265 308.3892 -88228.3409 -52841.6837 309.9955 -11660.4146 215.1856 454870.0889 -7.2412 -10.7655 SMD 122900 -9.8853 -13.7055 5.88541 0 0 -120.644 PRESSURE: 122900 -11225.6 142.217 -8.42689 142.217 -11550.2 91.9208 6.2292 77.3848 -13090.3 GPRESSURE: 122900 538.468 104.448 138.845 51.221 328.171 -11.7922 112.849 7.66782 -1061.19 PRESSAVG: 122900 690.144 -43.7396 -3.40267 -43.7396 475.241 -111.316 6.78728 -122.915 -1226.14 GPRESSAVG: 122900 702.841 -47.6285 -4.03108 -33.6898 474.919 -115.068 13.9958 -117.857 -1224.33 ENERGY: 122900 6369.5312 12163.7184 5081.9063 255.1944 -113083.8892 1027.9339 1.8710 0.0000 35213.4075 -52970.3263 308.5180 -88183.7339 -52787.9251 308.6232 -11955.3880 -64.8509 455173.2162 -20.2516 -15.5239 SMD 123000 -10.0832 -13.5111 5.86281 0 0 -119.143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 123000 -11447.5 69.0226 197.036 69.0226 -11842.7 -97.8798 210.364 -109.8 -13155.5 GPRESSURE: 123000 382.196 76.4066 132.745 75.0622 548.309 -112.766 299.088 -104.334 -797.517 PRESSAVG: 123000 552.129 -46.7157 133.273 -46.7157 544.692 -154.756 145.743 -172.907 -1157.47 GPRESSAVG: 123000 557.747 -49.8378 134.146 -40.0541 548.437 -142.775 145.619 -178.229 -1151.12 TIMING: 123000 CPU: 2855.14, 0.0231701/step Wall: 2855.14, 0.0231701/step, 37.8251 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123000 6544.6532 12136.6233 5031.5938 250.0145 -113373.9527 1160.2126 1.6027 0.0000 35245.9385 -53003.3142 308.8030 -88249.2527 -52820.9985 308.8529 -12148.5635 44.3292 454151.9112 -20.2171 -14.9789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES SMD 123100 -10.4648 -13.5189 5.23664 0 0 -75.7074 PRESSURE: 123100 -11325 -107.428 52.8733 -107.428 -10835.5 -355.879 66.4154 -359.335 -13037.3 GPRESSURE: 123100 900.325 -16.6344 168.849 -273.302 1159.51 -99.7622 238.321 -124.205 -600.576 PRESSAVG: 123100 594.375 3.41347 57.6947 3.41347 609.759 -75.6993 73.1851 -83.6824 -1228.21 GPRESSAVG: 123100 591.848 2.11755 56.6631 -10.704 611.173 -85.5983 68.6044 -75.8847 -1224.33 ENERGY: 123100 6328.3963 12230.4390 5049.9612 253.3822 -113217.3181 1189.7966 1.7721 0.0000 35195.3417 -52968.2290 308.3597 -88163.5708 -52780.8179 309.0607 -11732.6287 486.4198 453688.8999 -8.0250 -7.1038 SMD 123200 -10.2516 -13.8124 5.25047 0 0 -76.7372 PRESSURE: 123200 -12092.3 261.7 -102.997 261.7 -11386.8 -359.636 -92.0735 -354.799 -13435.3 GPRESSURE: 123200 469.052 215.921 -119.669 192.436 633.974 -187.267 3.27922 -347.794 -1381.2 PRESSAVG: 123200 576.79 -32.9389 105.815 -32.9389 537.88 -57.6394 115.953 -55.953 -1071.98 GPRESSAVG: 123200 580.996 -29.0485 105.361 -28.5152 531.894 -54.503 122.807 -54.7813 -1085.7 ENERGY: 123200 6488.7463 12280.8446 5085.9699 243.4251 -112775.1900 824.9834 1.6624 0.0000 34959.2076 -52890.3506 306.2908 -87849.5582 -52708.6303 309.2085 -12304.8267 -92.7262 454105.0500 14.2289 9.0646 SMD 123300 -9.62984 -13.6128 5.33702 0 0 -82.8203 PRESSURE: 123300 -12175 401.851 28.7649 401.851 -11995.7 -603.219 43.5471 -586.377 -13476.2 GPRESSURE: 123300 561.291 187.764 20.2762 177.056 225.911 -195.46 208.227 -169.981 -1329.47 PRESSAVG: 123300 709.689 -29.3183 0.112887 -29.3183 490.876 27.0924 13.9368 38.8531 -1207.54 GPRESSAVG: 123300 701.841 -34.2732 0.111595 -31.4589 492.764 23.8592 17.4419 29.1936 -1204.17 ENERGY: 123300 6448.5143 12224.6744 5151.3123 235.6515 -113047.4572 955.7896 1.6456 0.0000 35162.6360 -52867.2335 308.0731 -88029.8695 -52676.8215 309.0270 -12548.9994 -180.7553 454448.9465 -2.3250 -3.1886 SMD 123400 -9.31325 -12.9289 5.25552 0 0 -77.2271 PRESSURE: 123400 -11717.2 99.642 -152.385 99.642 -11505.2 -471.68 -144.98 -452.897 -12589.4 GPRESSURE: 123400 432.179 -74.9839 -236.359 -11.6778 579.02 -231.944 135.382 -232.094 -577.903 PRESSAVG: 123400 609.015 54.7846 14.5081 54.7846 611.912 -63.7106 24.9809 -44.7778 -1149.02 GPRESSAVG: 123400 606.533 64.2913 16.0803 48.895 604.907 -60.0648 18.1147 -32.0603 -1148.97 ENERGY: 123400 6371.3543 12358.6954 5036.8401 257.2938 -112933.9483 925.3843 0.9806 0.0000 35181.7963 -52801.6035 308.2410 -87983.3999 -52619.6532 309.8672 -11937.2961 144.4322 454423.6726 23.9685 20.8220 SMD 123500 -9.46509 -12.6652 5.22724 0 0 -75.3322 PRESSURE: 123500 -11626.2 233.674 -243.996 233.674 -11841.6 134.773 -234.704 143.742 -13720.3 GPRESSURE: 123500 281.83 262.745 -141.57 117.662 107.246 193.975 27.1088 70.5557 -1735.26 PRESSAVG: 123500 651.257 9.81788 -115.809 9.81788 564.264 -32.1107 -107.197 -19.5814 -1234.1 GPRESSAVG: 123500 649.356 6.74853 -118.084 10.4492 570.45 -32.2013 -100.878 -32.215 -1236.32 ENERGY: 123500 6393.3528 12315.2948 5042.8118 266.9606 -112959.8754 890.7038 1.7392 0.0000 35321.5519 -52727.4605 309.4655 -88049.0124 -52540.9514 310.1774 -12396.0470 -448.7277 454523.2466 -6.1933 -5.5050 SMD 123600 -9.60288 -12.5814 5.63101 0 0 -103.455 PRESSURE: 123600 -11114.6 -32.9692 -158.953 -32.9692 -11441.2 15.8392 -153.993 19.699 -13202.5 GPRESSURE: 123600 928.127 14.1949 35.0921 -268.578 463.656 66.8262 -99.8436 62.6114 -1238.79 PRESSAVG: 123600 696.543 22.3129 -99.024 22.3129 530.844 -35.5664 -93.4734 -27.6199 -1266.48 GPRESSAVG: 123600 708.579 19.1722 -87.1534 27.0921 532.999 -37.0628 -91.953 -30.1295 -1261.39 ENERGY: 123600 6438.9196 12257.8764 5045.1821 250.3870 -112799.1323 949.0842 1.3281 0.0000 35165.3833 -52690.9717 308.0972 -87856.3550 -52500.0345 310.1672 -11919.4607 50.9986 455413.0757 -13.0295 -6.6047 SMD 123700 -9.81566 -12.8797 5.48898 0 0 -93.6564 PRESSURE: 123700 -10811.5 -7.75495 -170.919 -7.75495 -11465.5 261.61 -168.661 265.16 -12831.3 GPRESSURE: 123700 1096.51 -126.132 23.31 -211.599 695.666 189.374 -226.77 94.4862 -900.311 PRESSAVG: 123700 650.587 -118.359 -56.74 -118.359 433.555 -56.0602 -53.2771 -54.4787 -1140.45 GPRESSAVG: 123700 655.461 -110.406 -76.814 -125.239 436.026 -52.8983 -53.8001 -48.8041 -1142.53 ENERGY: 123700 6333.5475 12213.5071 5042.8522 260.9811 -113217.4502 1231.2711 1.4606 0.0000 35484.4850 -52649.3457 310.8930 -88133.8307 -52450.0789 309.4975 -11702.7797 297.2890 454690.7630 -18.7681 -17.0156 SMD 123800 -9.93252 -13.5436 5.20543 0 0 -74.0251 PRESSURE: 123800 -11766.2 -315.093 -45.1857 -315.093 -11856.3 -96.5518 -41.2806 -88.2356 -13377 GPRESSURE: 123800 746.242 -283.126 98.2076 -417.731 376.859 -193.137 73.994 -292.871 -1160.39 PRESSAVG: 123800 641.361 -100.005 10.2898 -100.005 545.914 -93.3512 13.2523 -86.4334 -1244.97 GPRESSAVG: 123800 631.204 -104.285 16.7524 -93.7605 548.625 -103.531 1.1846 -82.1399 -1236.01 ENERGY: 123800 6413.8601 12168.5055 5044.2193 232.1510 -113188.0125 1186.5995 1.1232 0.0000 35422.6000 -52718.9540 310.3508 -88141.5540 -52532.1469 310.0080 -12333.1789 -12.4303 455147.5084 -19.2333 -18.7261 SMD 123900 -10.102 -13.8182 5.08171 0 0 -65.4987 PRESSURE: 123900 -11587.2 -316.406 -97.5222 -316.406 -11310.6 239.866 -89.3693 248.961 -12781.9 GPRESSURE: 123900 852.338 -152.39 31.3635 -25.1227 947.53 -28.4759 -13.7754 55.2016 -576.997 PRESSAVG: 123900 509.876 -200.72 -2.65669 -200.72 509.908 -28.399 5.63912 -17.9968 -1030.45 GPRESSAVG: 123900 514.017 -206.88 -0.303553 -194.906 511.291 -25.8011 9.28208 -21.9599 -1039.26 ENERGY: 123900 6410.9427 12206.2188 5061.6564 243.6010 -113123.6576 1328.4615 0.8610 0.0000 35172.8964 -52699.0198 308.1630 -87871.9162 -52515.7626 309.8373 -11893.2219 407.6237 455607.8008 -3.5552 -4.6508 SMD 124000 -9.96388 -13.8593 5.38969 0 0 -86.9663 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 124000 -12139.8 -148.248 -63.9614 -148.248 -12142.7 44.2386 -60.6284 54.569 -13667.2 GPRESSURE: 124000 328.579 -75.9746 -41.9678 128.824 -22.0985 105.74 97.4049 -62.4268 -1356.84 PRESSAVG: 124000 490.557 -101.038 13.6309 -101.038 563.615 -80.3698 20.7126 -69.7124 -1087.54 GPRESSAVG: 124000 487.229 -89.1875 19.5444 -111.85 560.031 -88.3621 21.1732 -61.235 -1088.08 TIMING: 124000 CPU: 2878.26, 0.0231185/step Wall: 2878.26, 0.0231185/step, 37.7345 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124000 6510.5951 12142.6209 5026.4676 245.1331 -113070.9626 971.9627 0.9041 0.0000 35503.4112 -52669.8678 311.0588 -88173.2790 -52487.8385 310.3907 -12649.8812 -350.1216 456751.0081 -11.1219 -13.6066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES SMD 124100 -9.72445 -13.706 5.31834 0 0 -82.0786 PRESSURE: 124100 -12465.7 -170.829 82.2327 -170.829 -11894 -68.3968 82.752 -54.5946 -13582.8 GPRESSURE: 124100 -131.966 -98.7914 88.2519 -49.1122 265.55 -166.668 243.186 -142.081 -1507.39 PRESSAVG: 124100 631.135 -167.213 34.4694 -167.213 487.982 -34.9699 36.149 -22.8796 -1126.33 GPRESSAVG: 124100 618.836 -168.68 29.6779 -159.481 493.398 -20.5083 43.5426 -24.6561 -1133.88 ENERGY: 124100 6583.1896 12145.6217 5073.2927 255.9098 -112918.0364 986.0903 0.5930 0.0000 35291.7888 -52581.5504 309.2047 -87873.3393 -52400.0946 310.7625 -12647.4752 -457.9344 456252.3459 -2.4041 -7.2141 SMD 124200 -9.64589 -13.1972 5.0111 0 0 -60.8013 PRESSURE: 124200 -11231.2 -395.667 143.957 -395.667 -11631.5 35.2196 143.523 41.9623 -13157.9 GPRESSURE: 124200 823.794 -169.949 221.583 -19.8301 634.052 159.038 146.541 54.5595 -1130.53 PRESSAVG: 124200 652.236 -26.409 8.68479 -26.409 404.062 -117.374 12.5366 -107.841 -1099.94 GPRESSAVG: 124200 661.97 -33.8888 4.11489 -21.6675 395.278 -118.055 14.4546 -104.197 -1096.84 ENERGY: 124200 6447.5392 12316.5505 5064.1345 238.7933 -113037.6993 1070.6437 0.2041 0.0000 35411.1710 -52488.6631 310.2507 -87899.8341 -52300.3712 310.4337 -12006.8616 109.1061 455147.0946 -14.5463 -13.1965 LDB: ============= START OF LOAD BALANCING ============== 2927.3 LDB: ============== END OF LOAD BALANCING =============== 2927.3 SMD 124300 -9.8643 -13.0893 5.21664 0 0 -75.1509 PRESSURE: 124300 -11081.2 -156.082 -124.66 -156.082 -11760 -58.4494 -122.958 -43.8384 -13113.4 GPRESSURE: 124300 801.289 10.4547 -24.3269 -56.1561 640.725 60.5545 7.24675 30.3808 -941.744 PRESSAVG: 124300 626.63 16.279 100.323 16.279 450.708 -180.139 100.066 -168.967 -1134.63 GPRESSAVG: 124300 621.287 12.0789 112.18 9.91351 455.634 -186.939 92.9814 -175.36 -1129.55 ENERGY: 124300 6415.1496 12148.9542 5065.3405 248.4412 -113162.8057 1274.2883 0.7015 0.0000 35476.3737 -52533.5566 310.8219 -88009.9304 -52344.7969 310.7694 -11984.8727 166.7567 455040.7278 -19.0982 -17.5437 LDB: ============= START OF LOAD BALANCING ============== 2929.65 LDB: TIME 2929.65 LOAD: AVG 1.53442 MAX 1.56131 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2536 LDB: TIME 2929.65 LOAD: AVG 1.53442 MAX 1.56131 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2536 LDB: ============== END OF LOAD BALANCING =============== 2929.65 SMD 124400 -10.2029 -13.3243 5.21906 0 0 -75.3891 PRESSURE: 124400 -11965.4 165.808 -69.7599 165.808 -11721 -210.373 -67.0929 -194.406 -14089.7 GPRESSURE: 124400 43.2875 207.16 -40.7645 275.075 258.727 -3.34711 52.6534 -42.3617 -1629.36 PRESSAVG: 124400 593.381 -58.4649 1.53069 -58.4649 562.786 -118.982 7.16847 -105.136 -1104.52 GPRESSAVG: 124400 596.853 -51.7989 -8.27254 -68.9923 561.552 -113.715 7.63486 -108.214 -1100.51 ENERGY: 124400 6508.1609 12189.2377 5105.6286 254.4246 -113150.7040 1160.0257 0.5259 0.0000 35378.1945 -52554.5062 309.9617 -87932.7007 -52366.6022 311.1021 -12592.0379 -442.4479 455504.0064 17.2143 19.2981 SMD 124500 -10.0713 -13.0467 5.11965 0 0 -68.5512 PRESSURE: 124500 -10812.6 -327.675 12.8921 -327.675 -11288.1 -564.632 11.8717 -547.568 -12961.5 GPRESSURE: 124500 1378.2 -119.382 -9.16056 -247.222 1062.12 -236.662 91.1858 -237.452 -768.919 PRESSAVG: 124500 622.034 -74.8065 64.7865 -74.8065 465.465 -193.248 63.203 -176.032 -1145.72 GPRESSAVG: 124500 626.456 -76.9255 68.6642 -71.5046 469.441 -197.161 56.6267 -164.892 -1150.96 ENERGY: 124500 6426.2559 12304.2224 5127.1103 255.0064 -113459.1871 1424.6276 0.9338 0.0000 35362.6625 -52558.3682 309.8257 -87921.0307 -52369.5005 311.4931 -11687.4012 557.1336 454453.7542 -19.4062 -18.3556 SMD 124600 -9.93358 -13.0427 5.227 0 0 -76.0798 PRESSURE: 124600 -11619.4 -345.807 176.057 -345.807 -11854.9 -462.928 182.306 -439.097 -13009.7 GPRESSURE: 124600 366.024 -131.373 168.125 -251.516 450.478 -237.636 261.232 -165.564 -1320.96 PRESSAVG: 124600 643.961 -114.06 171.649 -114.06 519.199 -129.979 177.963 -110.573 -1140.2 GPRESSAVG: 124600 640.643 -104.758 175.459 -105.307 516.952 -118.87 177.416 -113.578 -1135.14 ENERGY: 124600 6500.7936 12259.7298 5109.5426 252.3518 -112975.9410 1079.2509 1.5304 0.0000 35285.1920 -52487.5500 309.1469 -87772.7419 -52303.7520 311.5520 -12161.3293 -168.1516 456559.6169 7.6528 7.4842 SMD 124700 -9.87704 -13.5865 5.03394 0 0 -62.7351 PRESSURE: 124700 -11998.5 -357.663 94.1016 -357.663 -11325.3 -596.479 97.258 -581.749 -12863.1 GPRESSURE: 124700 321.424 -133.955 51.6255 -291.112 854.204 -283.513 251.08 -193.955 -879.605 PRESSAVG: 124700 539.908 -110.005 196.595 -110.005 516.587 -117.242 201.086 -96.2606 -1148.27 GPRESSAVG: 124700 538.898 -118.151 199.805 -110.242 511.871 -133.478 199.529 -96.8752 -1153.5 ENERGY: 124700 6421.8254 12182.8136 5187.3818 240.4466 -113090.3855 1140.4291 0.6723 0.0000 35388.1354 -52528.6813 310.0488 -87916.8168 -52333.6772 310.6506 -12062.2746 98.6742 455762.6640 -30.5921 -34.2444 SMD 124800 -9.53641 -13.4761 4.90356 0 0 -53.7461 PRESSURE: 124800 -11593.7 70.4063 -182.273 70.4063 -11878.6 -255.602 -180.903 -239.622 -13619.9 GPRESSURE: 124800 524.391 173.707 -20.44 122.153 416.252 -260.709 -125.405 -232.06 -1433.06 PRESSAVG: 124800 644.625 -23.6604 59.3216 -23.6604 548.002 -159.381 58.9642 -145.213 -1150.44 GPRESSAVG: 124800 644.007 -19.8869 47.0112 -14.4968 552.877 -155.656 68.7005 -154.418 -1147.45 ENERGY: 124800 6385.2873 12200.6890 5135.5255 262.6587 -112932.0413 859.6190 0.5777 0.0000 35408.6114 -52679.0728 310.2282 -88087.6842 -52484.4145 310.4468 -12364.0561 -164.1374 455949.2127 14.0625 16.4794 SMD 124900 -9.88084 -13.3701 5.02643 0 0 -62.3528 PRESSURE: 124900 -11618.3 127.59 46.3834 127.59 -11592.2 -265.767 52.1628 -250.249 -13366.9 GPRESSURE: 124900 428.862 107.956 129.704 22.3604 438.157 -191.842 211.832 -17.5932 -1268.2 PRESSAVG: 124900 551.19 2.85886 88.4108 2.85886 595.222 8.59958 92.679 25.2647 -1173.11 GPRESSAVG: 124900 552.595 -9.46223 82.4071 -11.8932 590.134 10.6387 88.7505 31.9979 -1171.55 ENERGY: 124900 6328.5530 12272.1561 5082.3478 237.5469 -113187.9242 1043.7946 1.0606 0.0000 35468.0349 -52754.4304 310.7489 -88222.4653 -52562.9467 310.5031 -12192.4270 -133.7281 455401.0756 -8.8994 -9.6063 SMD 125000 -9.88712 -12.943 5.0898 0 0 -66.8251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 125000 -11395.5 -122.415 59.4707 -122.415 -11831.1 -306.135 63.9304 -291.983 -12980 GPRESSURE: 125000 703.521 -115.056 192.717 -69.2599 337.697 -249.548 191.417 -262.906 -842.496 PRESSAVG: 125000 603.256 -49.8854 136.777 -49.8854 365.75 -178.788 140.793 -165.305 -931.252 GPRESSAVG: 125000 595.7 -31.243 145.457 -43.5089 369.805 -186.311 135.868 -160.572 -934.35 TIMING: 125000 CPU: 2901.4, 0.0231363/step Wall: 2901.4, 0.0231363/step, 37.7571 hours remaining, 174.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 125000 6453.7143 12310.6264 5080.4522 259.5852 -113336.7041 1220.1188 0.5916 0.0000 35286.9966 -52724.6190 309.1627 -88011.6156 -52552.2175 310.1774 -12068.8862 66.2408 454857.0106 12.5845 10.3848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES SMD 125100 -9.5838 -12.1948 5.06391 0 0 -65.0955 PRESSURE: 125100 -11069.7 141.507 -47.9994 141.507 -11332.8 -48.2662 -48.8004 -32.3088 -12573 GPRESSURE: 125100 1245.91 -55.7645 237.312 1.96542 1075.59 -111.348 115.134 -161.861 -417.676 PRESSAVG: 125100 567.183 -27.7151 -23.9441 -27.7151 432.001 -219.159 -25.2772 -204.036 -1072.37 GPRESSAVG: 125100 581.502 -29.7503 -22.7145 -32.1295 431.996 -210.197 -30.0279 -213.104 -1071.68 ENERGY: 125100 6541.7543 12200.8638 5052.4510 253.6388 -113535.2324 1566.4660 0.7231 0.0000 35208.6179 -52710.7176 308.4760 -87919.3355 -52527.4297 310.4369 -11658.5098 634.6075 455197.5600 -24.3954 -19.3953 SMD 125200 -9.1919 -12.0092 5.3549 0 0 -85.3827 PRESSURE: 125200 -11316.1 193.984 -175.389 193.984 -11794.2 -129.48 -167.194 -119.773 -13195.7 GPRESSURE: 125200 463.2 123.659 -43.6911 222.346 371.878 1.89741 -27.6933 -110.953 -1237.53 PRESSAVG: 125200 641.383 4.00852 65.3937 4.00852 499.764 -156.963 71.0974 -149.42 -1112.04 GPRESSAVG: 125200 640.628 -5.96775 58.0943 4.87126 504.356 -156.69 71.9613 -149.992 -1116.47 ENERGY: 125200 6391.4272 12251.8769 5074.6104 250.5921 -112998.9335 1006.3959 0.8750 0.0000 35254.7125 -52768.4436 308.8799 -88023.1561 -52583.0316 309.6213 -12102.0277 -134.1495 457126.9471 9.7018 9.5049 SMD 125300 -9.38841 -11.9955 5.25584 0 0 -78.5694 PRESSURE: 125300 -11492.1 -210.509 152.898 -210.509 -11278.8 -277.401 149.817 -268.736 -12945.1 GPRESSURE: 125300 669.106 -157.257 120.24 -72.6444 845.709 -143.87 108.462 -108.548 -1025.72 PRESSAVG: 125300 611.837 -56.8182 68.1574 -56.8182 511.131 -104.619 68.7364 -92.509 -1085.38 GPRESSAVG: 125300 607.421 -50.6045 71.6727 -57.2634 506.921 -92.3358 72.3222 -91.7071 -1079.19 ENERGY: 125300 6380.8359 12331.5181 5083.3652 237.9588 -113623.9309 1401.0053 0.2160 0.0000 35354.8060 -52834.2257 309.7568 -88189.0317 -52644.2790 310.4901 -11905.3187 163.0324 456004.1909 12.5279 11.7167 SMD 125400 -10.119 -12.4324 5.4493 0 0 -92.0805 PRESSURE: 125400 -11463.6 -669.418 167.18 -669.418 -11455.4 -185.567 167.467 -179.776 -12993.5 GPRESSURE: 125400 599.957 -291.85 173.535 -303.813 724.833 -47.5735 116.114 -129.978 -1171.8 PRESSAVG: 125400 509.162 -131.519 134.704 -131.519 649.827 -67.6749 135.506 -58.9605 -1130.15 GPRESSAVG: 125400 512.729 -125.034 148.789 -123.131 649.15 -82.0839 137.7 -46.0827 -1127.24 ENERGY: 125400 6478.4798 12190.8996 5078.9395 263.6118 -113058.6487 1073.3143 0.3244 0.0000 35142.2000 -52830.8793 307.8941 -87973.0793 -52646.3332 309.6704 -11970.8372 50.9951 456476.3744 9.6129 11.5470 SMD 125500 -10.2928 -12.9767 5.57637 0 0 -100.979 PRESSURE: 125500 -11945.4 -26.0029 241.411 -26.0029 -11675 -63.2213 245.136 -52.7556 -12653.5 GPRESSURE: 125500 514.922 94.8041 231.635 -58.3192 396.499 70.9999 95.8201 68.421 -970.929 PRESSAVG: 125500 552.399 -25.3756 205.72 -25.3756 558.388 -41.636 206.665 -33.84 -1061.15 GPRESSAVG: 125500 549.528 -22.1632 202.247 -34.0341 553.114 -41.1153 206.764 -48.7121 -1067.19 ENERGY: 125500 6492.9853 12238.7807 5083.9543 244.8731 -113378.5553 1251.6068 1.4800 0.0000 35264.3693 -52800.5057 308.9645 -88064.8751 -52616.0504 309.4081 -12091.2819 -19.8358 454546.4022 16.5465 11.8179 SMD 125600 -10.2875 -13.2058 5.5033 0 0 -95.9713 PRESSURE: 125600 -11634.4 -104.86 186.741 -104.86 -11455.4 -433.059 199.366 -426.587 -12736.9 GPRESSURE: 125600 594.498 -29.5005 247.234 -98.7187 737.347 -215.647 240.698 -68.4546 -752.345 PRESSAVG: 125600 488.001 -75.9441 117.747 -75.9441 594.073 -91.2928 127.758 -83.6663 -1126.12 GPRESSAVG: 125600 491.77 -85.4266 111.984 -66.1642 602.014 -95.7824 127.297 -86.9053 -1122.68 ENERGY: 125600 6495.1140 12155.8187 5044.5075 259.8983 -112992.8634 991.8849 1.2928 0.0000 35267.1458 -52777.2012 308.9888 -88044.3471 -52586.2336 309.7695 -11942.2359 193.1667 456044.4777 -14.6805 -9.6314 SMD 125700 -10.4346 -13.331 5.31768 0 0 -83.1439 PRESSURE: 125700 -12476.6 -224.888 222.973 -224.888 -11991.5 -226.737 233.842 -227.768 -13950.7 GPRESSURE: 125700 24.1069 -75.3985 74.4273 221.684 255.826 -240.653 161.689 -59.3638 -1619.67 PRESSAVG: 125700 626.666 -15.6618 40.1798 -15.6618 500.629 -126.979 52.8943 -119.736 -1131.07 GPRESSAVG: 125700 626.22 -24.9309 39.7884 -24.9116 497.448 -122.4 61.9125 -112.793 -1120.84 ENERGY: 125700 6528.9483 12136.8886 5128.2885 268.3131 -113192.5864 1170.5409 0.7633 0.0000 35179.1989 -52779.6448 308.2183 -87958.8437 -52595.3832 309.8512 -12806.2581 -446.5798 455626.0028 -1.2566 0.9416 SMD 125800 -10.1216 -13.466 5.13721 0 0 -70.6745 PRESSURE: 125800 -11489 -410.292 166.36 -410.292 -11136.2 -141.305 171.504 -134.523 -13554.5 GPRESSURE: 125800 835.871 -13.3335 12.3849 168.379 923.968 -144.202 193.155 -102.38 -1085.51 PRESSAVG: 125800 627.591 -89.211 70.4023 -89.211 564.572 -101.444 78.1839 -98.6796 -1202.84 GPRESSAVG: 125800 624.535 -74.0311 65.5394 -84.5425 574.69 -91.2966 67.3805 -94.3125 -1216.05 ENERGY: 125800 6450.8574 12245.8415 5086.6197 218.5233 -113422.6719 1221.0210 0.5178 0.0000 35334.8639 -52864.4275 309.5821 -88199.2914 -52677.6911 309.7547 -12059.8876 224.7772 455704.3070 -3.5593 -5.6080 SMD 125900 -9.53203 -13.4567 5.23845 0 0 -77.7786 PRESSURE: 125900 -11563.2 -55.4949 -126.108 -55.4949 -11644.8 -147.811 -113.354 -141.697 -14072.1 GPRESSURE: 125900 642.824 -184.791 -63.5179 -26.8085 393.966 5.27803 130.341 -146.184 -1383.54 PRESSAVG: 125900 765.892 -29.0451 -25.373 -29.0451 571.967 -61.6575 -14.6561 -59.3085 -1294.54 GPRESSAVG: 125900 767.316 -37.9661 -15.4935 -26.4638 565.031 -66.5563 -13.9871 -52.0195 -1291.97 ENERGY: 125900 6369.8056 12336.0077 5048.8642 231.3609 -113264.5733 1054.7265 1.0128 0.0000 35284.8909 -52937.9046 309.1443 -88222.7955 -52745.5071 309.4668 -12426.6754 -115.5824 456073.3361 14.4390 13.4588 SMD 126000 -9.87804 -13.4257 5.32421 0 0 -83.8065 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 126000 -10890.7 -277.345 -318.314 -277.345 -11508.9 158.854 -306.874 154.402 -13294.5 GPRESSURE: 126000 798.434 -193.365 -127.132 -274.336 471.886 122.322 -217.012 225.239 -1055.92 PRESSAVG: 126000 779.7 -88.5589 46.8031 -88.5589 485.046 -93.7996 59.4859 -95.7254 -1231.66 GPRESSAVG: 126000 774.136 -100.092 38.944 -87.8216 489.935 -99.0748 69.791 -112.155 -1224.88 TIMING: 126000 CPU: 2924.59, 0.0231896/step Wall: 2924.59, 0.0231896/step, 37.8376 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126000 6477.5456 12142.9307 5069.0773 248.1779 -113414.6883 1346.0728 1.0643 0.0000 35295.3878 -52834.4320 309.2362 -88129.8197 -52650.1799 309.8653 -11898.0333 71.4671 456510.7813 11.0290 13.0638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES SMD 126100 -10.0837 -13.5703 5.73513 0 0 -112.426 PRESSURE: 126100 -11594.2 -132.024 -215.079 -132.024 -11347 -228.023 -202.873 -234.557 -13541.9 GPRESSURE: 126100 341.768 83.8831 166.715 36.6538 566.483 -35.1398 44.7244 18.4658 -1401.84 PRESSAVG: 126100 669.602 -131.188 43.293 -131.188 460.032 -4.74013 53.2427 -7.00865 -1123.08 GPRESSAVG: 126100 674.763 -121.847 51.1 -127.938 457.603 4.39822 38.0302 -2.95154 -1137.29 ENERGY: 126100 6406.9957 12147.9631 5092.1329 226.8945 -113273.6686 1129.0374 0.6636 0.0000 35395.3033 -52874.6781 310.1116 -88269.9813 -52681.0462 310.4379 -12161.0432 -164.5297 456190.0120 2.1844 -1.6406 SMD 126200 -9.65066 -12.9825 5.50433 0 0 -96.4598 PRESSURE: 126200 -11368 -72.7571 -530.586 -72.7571 -11931.7 192.197 -518.778 189.209 -13368.9 GPRESSURE: 126200 682.653 -9.03828 -193.409 -128.398 476.47 -163.921 -222.685 -213.348 -1291.08 PRESSAVG: 126200 629.988 -112.85 -4.48174 -112.85 569.406 -68.5556 9.63845 -74.936 -1171.19 GPRESSAVG: 126200 635.657 -122.339 -8.72966 -122.699 569.109 -76.0345 14.1998 -75.9074 -1170.33 ENERGY: 126200 6485.6391 12355.4374 5054.0660 252.9543 -113478.6337 1198.2100 0.7845 0.0000 35263.5669 -52867.9754 308.9574 -88131.5423 -52685.6952 310.8841 -12222.8740 -43.9848 456335.2400 9.4007 11.4778 SMD 126300 -9.45296 -12.8026 5.20234 0 0 -75.5474 PRESSURE: 126300 -11220.2 -200.467 -372.053 -200.467 -12368.8 99.8882 -362.061 106.289 -13096.6 GPRESSURE: 126300 987.325 -140.407 5.89969 -53.6793 383.078 17.6782 -149.682 0.09155 -1012.39 PRESSAVG: 126300 681.357 -119.084 -9.12991 -119.084 429.21 55.1306 2.13487 55.8271 -1158.87 GPRESSAVG: 126300 677.148 -108.693 -12.6398 -107.599 436.89 51.4095 8.58817 56.7135 -1156.07 ENERGY: 126300 6477.0267 12216.0223 5057.9216 227.4473 -113257.9245 1080.4145 0.5200 0.0000 35293.2888 -52905.2833 309.2178 -88198.5721 -52718.2728 310.2730 -12228.5223 119.3364 455961.8985 -16.1023 -14.0112 SMD 126400 -9.6324 -12.9625 5.07815 0 0 -66.9879 PRESSURE: 126400 -11743.7 -218.902 0.152568 -218.902 -12349.9 -420.157 3.87842 -410.772 -13946.8 GPRESSURE: 126400 603.015 -184.666 212.096 -166.188 238.258 -303.879 101.755 -263.916 -1546.38 PRESSAVG: 126400 766.609 -57.9322 -10.7221 -57.9322 517.685 -96.0438 -5.1874 -89.957 -1266.51 GPRESSAVG: 126400 768.013 -60.1854 -9.79177 -60.5159 501.577 -78.8233 -9.86372 -87.0044 -1263.62 ENERGY: 126400 6471.6419 12171.3015 5074.5102 255.2306 -113570.3279 1253.1055 0.4732 0.0000 35414.6649 -52929.4001 310.2813 -88344.0651 -52737.0274 310.0019 -12680.1380 -235.0359 455177.6137 5.9279 1.9905 SMD 126500 -9.74131 -12.925 5.13556 0 0 -71.0466 PRESSURE: 126500 -11937.5 121.122 147.266 121.122 -12236.2 -277.927 159.424 -270.496 -13742.9 GPRESSURE: 126500 460.623 -265.279 21.2419 -110.914 62.4245 -115.782 351.931 -222.966 -1195.93 PRESSAVG: 126500 691.992 -3.6632 42.7133 -3.6632 608.172 5.52347 48.904 14.0753 -1222.43 GPRESSAVG: 126500 691.747 -7.43592 37.0893 -8.09027 606.376 -8.61726 54.5699 10.1119 -1217.49 ENERGY: 126500 6560.3155 12208.1693 5063.8975 228.8464 -113365.7220 1148.0378 0.7844 0.0000 35210.8105 -52944.8606 308.4952 -88155.6712 -52757.2384 310.0461 -12638.8389 -224.2955 457272.2932 25.9106 26.8782 SMD 126600 -9.7832 -13.2449 5.02988 0 0 -63.7736 PRESSURE: 126600 -11464.1 180.396 -74.1414 180.396 -11638.3 -63.3777 -69.3892 -62.1092 -13642.6 GPRESSURE: 126600 474.128 63.5264 -17.3103 -41.1365 417.286 -54.6143 -66.248 22.5261 -1446.56 PRESSAVG: 126600 568.918 -58.2518 27.9166 -58.2518 551.996 -24.7258 37.9435 -19.8106 -1163.52 GPRESSAVG: 126600 566.807 -51.3915 33.6371 -48.7555 558.425 -22.7705 38.829 -11.5857 -1166.87 ENERGY: 126600 6506.6814 12207.4654 5052.2451 243.1791 -113482.4501 1250.6955 0.2579 0.0000 35279.9193 -52942.0063 309.1007 -88221.9256 -52755.8416 310.0105 -12248.3449 -185.0490 456810.3432 -14.2028 -13.8790 SMD 126700 -9.73324 -13.8968 4.92793 0 0 -56.7594 PRESSURE: 126700 -11876.5 36.0817 -96.1257 36.0817 -11498.3 -23.1267 -89.7626 -23.6371 -13475.2 GPRESSURE: 126700 489.386 76.1521 59.5484 -14.8396 412.506 -0.653468 20.5062 18.5596 -1588.7 PRESSAVG: 126700 596.262 -48.8786 -0.715883 -48.8786 492.89 -22.4896 4.48368 -24.4093 -1137.16 GPRESSAVG: 126700 592.57 -56.0673 -7.08646 -56.1998 490.573 -20.7677 -0.0267139 -29.6108 -1146.02 ENERGY: 126700 6497.1708 12264.4848 5066.7557 241.9670 -113289.0221 1191.2039 0.9614 0.0000 34927.4288 -53099.0498 306.0124 -88026.4786 -52903.5037 309.0520 -12283.3411 -228.9368 456943.0783 -16.0022 -20.9604 SMD 126800 -9.74813 -13.851 5.18172 0 0 -74.4624 PRESSURE: 126800 -11737.3 113.372 129.808 113.372 -11295 -35.0264 136.968 -26.4444 -13441.7 GPRESSURE: 126800 583.881 239.092 216.255 369.387 761.33 230.911 115.911 213.643 -1474.83 PRESSAVG: 126800 651.639 6.01449 130.065 6.01449 574.936 -57.4515 137.631 -57.3781 -1170.17 GPRESSAVG: 126800 654.606 5.62113 143.202 7.8901 586.892 -53.2932 135.827 -54.2054 -1164.62 ENERGY: 126800 6388.8963 12171.6953 5066.8995 261.7219 -113470.7250 1128.0665 0.4794 0.0000 35328.1274 -53124.8387 309.5231 -88452.9661 -52936.2416 309.0900 -12157.9994 -43.2065 455921.9813 18.8021 25.6249 SMD 126900 -9.60637 -13.317 4.80033 0 0 -48.0332 PRESSURE: 126900 -11059.4 -119.203 204.753 -119.203 -11191.2 -43.0879 193.126 -39.6719 -13087.1 GPRESSURE: 126900 1182.99 108.271 57.5115 37.35 956.629 179.472 201.479 88.1389 -927.119 PRESSAVG: 126900 608.238 -22.2358 100.657 -22.2358 536.312 23.0821 98.783 31.773 -1202.36 GPRESSAVG: 126900 609.227 -18.4298 98.1361 -21.4652 535.498 10.6135 93.1087 26.4142 -1203.3 ENERGY: 126900 6436.5641 12235.4554 5028.7532 236.4304 -113688.0311 1274.6316 1.6712 0.0000 35235.0856 -53239.4397 308.7079 -88474.5253 -53053.8826 308.4006 -11779.2323 404.1661 453960.8192 -19.2686 -19.5266 SMD 127000 -9.48055 -13.3844 5.16616 0 0 -73.5196 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 127000 -12112.1 -186.123 -112.423 -186.123 -11875 149.987 -122.522 157.289 -13483.5 GPRESSURE: 127000 330.638 9.44103 -130.525 -63.4792 746.124 167.785 99.6483 124.522 -1215.26 PRESSAVG: 127000 679.787 -92.4237 78.3686 -92.4237 556.02 61.8694 67.1447 66.9775 -1131.66 GPRESSAVG: 127000 683.486 -104.515 68.6786 -98.24 542.44 64.884 76.0323 58.9066 -1133.26 TIMING: 127000 CPU: 2947.65, 0.0230644/step Wall: 2947.65, 0.0230644/step, 37.627 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 127000 6568.4464 12317.3365 5098.4743 237.6019 -113878.9007 1358.6673 1.2684 0.0000 34987.9296 -53309.1763 306.5425 -88297.1058 -53128.7448 308.7565 -12490.2009 -46.1666 454924.0368 34.7170 30.8882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES SMD 127100 -9.5575 -13.0735 5.48299 0 0 -95.6023 PRESSURE: 127100 -11157.4 186.311 124.637 186.311 -11178.6 756.097 112.238 759.797 -13119.7 GPRESSURE: 127100 930.019 235.639 97.5797 135.121 942.658 460.575 44.2107 326.323 -849.874 PRESSAVG: 127100 609.655 15.8319 70.591 15.8319 566.942 108.792 61.2161 116.236 -1244.1 GPRESSAVG: 127100 603.53 25.3448 74.1643 21.9846 569.233 111.785 53.0855 120.266 -1237.56 ENERGY: 127100 6461.9629 12118.4697 5078.7859 227.6446 -113652.8975 1213.3414 1.3304 0.0000 35370.6799 -53180.6826 309.8959 -88551.3625 -52994.8333 308.9081 -11818.5281 340.9344 454617.0673 -22.5015 -21.5996 SMD 127200 -9.61733 -12.7848 5.14526 0 0 -72.2069 PRESSURE: 127200 -11754.3 -115.817 333.917 -115.817 -11268.1 521.226 319.534 531.345 -13337.5 GPRESSURE: 127200 493.364 -32.4162 102.783 -186.554 988.723 51.853 245.853 151.768 -1031.19 PRESSAVG: 127200 655.276 -50.8794 171.59 -50.8794 609.481 62.6066 157.956 66.1401 -1104.29 GPRESSAVG: 127200 653.011 -51.2021 166.585 -64.7208 612.505 62.6362 159.386 67.5454 -1096.05 ENERGY: 127200 6462.9525 12141.2656 5048.3739 253.6625 -113657.3352 1252.7604 1.9890 0.0000 35320.6351 -53175.6962 309.4574 -88496.3312 -52987.0945 309.9400 -12119.9784 150.3001 454668.7817 53.4893 56.4885 SMD 127300 -10.1256 -13.1783 5.00948 0 0 -62.8421 PRESSURE: 127300 -12084 -87.307 195.944 -87.307 -12090.3 -15.9334 179.371 2.38948 -13672.8 GPRESSURE: 127300 74.7946 143.274 16.0254 -117.704 223.074 -129.863 46.3062 -38.2928 -1433.7 PRESSAVG: 127300 486.129 -101.647 179.238 -101.647 515.8 159.832 162.362 175.46 -1006.27 GPRESSAVG: 127300 492.065 -89.9772 181.236 -94.5153 510.861 153.535 173.108 175.121 -1015.24 ENERGY: 127300 6555.6383 12251.6945 5051.6993 233.3532 -113234.7135 852.8804 2.3163 0.0000 35169.4032 -53117.7282 308.1324 -88287.1314 -52942.2316 309.8439 -12615.7209 -378.6100 456624.7452 -1.4481 -4.1053 SMD 127400 -10.1085 -13.5127 5.31132 0 0 -83.8831 PRESSURE: 127400 -11558.9 -106.089 70.8927 -106.089 -11219.2 -185.161 55.5631 -173.427 -12790.9 GPRESSURE: 127400 486.192 -296.751 34.79 -120.56 822.624 -220.55 -1.46828 -83.8525 -965.105 PRESSAVG: 127400 555.097 -158.044 125.528 -158.044 635.709 34.1741 109.121 49.0579 -1105.33 GPRESSAVG: 127400 553.655 -159.689 134.096 -159.645 632.217 36.4391 108.564 53.9412 -1104.5 ENERGY: 127400 6484.9597 12246.6653 5081.6823 240.7760 -113635.1181 1187.0118 1.8858 0.0000 35245.2166 -53146.9208 308.7967 -88392.1374 -52961.5167 309.5357 -11856.3245 114.5707 455247.7974 28.4920 27.1251 SMD 127500 -10.1311 -13.8502 5.04113 0 0 -65.1804 PRESSURE: 127500 -11501.9 -309.207 104.859 -309.207 -11231.2 -10.4397 86.54 -5.79969 -13459.3 GPRESSURE: 127500 391.4 -314.473 186.312 -342.734 779.166 -183.746 66.9049 -7.83132 -1457.59 PRESSAVG: 127500 513.847 -181.378 107.593 -181.378 612.776 -5.98524 91.6249 1.64227 -1139.27 GPRESSAVG: 127500 512.201 -175.484 107.053 -172.237 617.819 -8.26299 77.4661 3.56863 -1141.59 ENERGY: 127500 6356.1911 12147.3449 5102.1465 248.0170 -113283.2773 964.3689 1.3044 0.0000 35439.5477 -53024.3569 310.4993 -88463.9046 -52830.7775 309.7155 -12064.1429 -95.6753 455492.3077 -4.2162 -3.8561 SMD 127600 -9.83813 -13.526 5.39787 0 0 -90.036 PRESSURE: 127600 -11573.3 -222.103 -56.5257 -222.103 -11362.8 -20.7716 -71.6651 -25.8907 -13279.3 GPRESSURE: 127600 533.258 81.4585 0.641198 52.7532 649.088 -152.028 17.8899 -224.791 -1298.38 PRESSAVG: 127600 513.982 -172.567 127.136 -172.567 586.894 -40.4547 110.038 -43.2036 -1076.4 GPRESSAVG: 127600 509.714 -180.292 125.011 -175.89 580.777 -43.22 119.621 -39.2813 -1066.47 ENERGY: 127600 6398.7940 12321.8085 5074.1087 259.0124 -113195.6730 941.3499 1.3487 0.0000 35216.5074 -52982.7434 308.5451 -88199.2508 -52798.5670 309.8731 -12071.8137 -38.6780 455163.9149 8.1578 8.0076 SMD 127700 -9.96677 -13.1622 5.07391 0 0 -67.5965 PRESSURE: 127700 -11933.4 -274.356 -28.0022 -274.356 -11948.1 343.911 -43.8835 340.749 -13368.5 GPRESSURE: 127700 303.514 -144.187 18.1413 -76.2991 641.44 227.765 -129.773 -174 -1203.98 PRESSAVG: 127700 584.444 -78.2741 86.9854 -78.2741 545.296 7.05482 70.8881 4.01472 -1009.42 GPRESSAVG: 127700 590.769 -85.0723 90.0765 -82.0721 552.571 11.5939 76.5076 0.708516 -1017.31 ENERGY: 127700 6476.7901 12295.6261 5053.3666 255.4359 -113315.6816 952.4704 1.1945 0.0000 35298.9399 -52981.8580 309.2674 -88280.7980 -52799.1425 310.4128 -12416.6498 -86.3411 453300.2818 40.1063 42.0098 SMD 127800 -9.61011 -12.9338 5.25096 0 0 -79.9675 PRESSURE: 127800 -11333 146.998 331.22 146.998 -11914 13.8364 320.543 15.5009 -13236.2 GPRESSURE: 127800 633.458 236.77 178.287 82.3476 633.948 38.1982 182.803 156.771 -1165.86 PRESSAVG: 127800 590.593 -26.9006 129.527 -26.9006 629.314 -36.4439 116.676 -36.4853 -1147.76 GPRESSAVG: 127800 588.671 -17.9803 129.395 -23.699 630.254 -31.1887 101.658 -35.6443 -1147.37 ENERGY: 127800 6431.2363 12306.9889 5042.2633 240.3605 -113206.9532 962.7910 0.4876 0.0000 35217.3571 -53005.4686 308.5526 -88222.8257 -52813.6535 309.5963 -12161.0706 33.8470 454540.6397 24.0479 23.8533 SMD 127900 -10.1301 -13.2215 5.88528 0 0 -124.109 PRESSURE: 127900 -11400.5 -507.155 -85.6041 -507.155 -11663.2 -175.763 -95.2472 -163.318 -13245.6 GPRESSURE: 127900 898.29 -373.467 83.794 -378.444 856.027 3.21255 33.3353 -49.0485 -1059.25 PRESSAVG: 127900 576.15 -146.267 135.135 -146.267 562.437 90.4492 126.366 97.987 -1221.76 GPRESSAVG: 127900 580.263 -146.585 135.012 -147.789 566.799 98.7566 133.685 99.7253 -1211.19 ENERGY: 127900 6499.4491 12275.0708 5062.1666 239.0266 -113513.9296 1255.2467 0.6932 0.0000 35089.0418 -53093.2348 307.4284 -88182.2767 -52910.6449 309.7979 -12103.0968 231.6886 454025.5344 -27.7239 -21.3772 SMD 128000 -10.0917 -12.9994 5.95598 0 0 -129.09 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 128000 -11892 -106.237 370.483 -106.237 -11732.3 147.495 358.971 166.268 -13795.4 GPRESSURE: 128000 504.838 -23.3752 355.312 55.2582 691.36 -9.80761 411.032 85.945 -1658.64 PRESSAVG: 128000 513.394 -121.573 69.4534 -121.573 695.917 15.2824 58.1297 33.1228 -1179.68 GPRESSAVG: 128000 510.765 -129.114 72.5872 -118.727 680.466 8.34189 58.899 22.9247 -1175.86 TIMING: 128000 CPU: 2970.75, 0.0231/step Wall: 2970.75, 0.0231/step, 37.6787 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128000 6389.6691 12242.1670 5029.8895 253.3169 -113603.8981 1200.1393 1.5150 0.0000 35395.3920 -53091.8093 310.1124 -88487.2012 -52897.5132 309.7013 -12473.2564 -154.1489 454361.5834 9.8768 5.1227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES SMD 128100 -9.70103 -12.2497 5.84208 0 0 -121.246 PRESSURE: 128100 -12111.9 -709.191 428.759 -709.191 -11946.3 160.199 423.747 176.766 -13787.5 GPRESSURE: 128100 58.0922 -504.05 351.61 -254.589 270.293 111.368 303.586 54.0283 -1880.26 PRESSAVG: 128100 662.087 -62.4049 186.746 -62.4049 604.753 129.458 178.36 145.855 -1288.51 GPRESSAVG: 128100 654.208 -59.2523 182.314 -63.1076 611.254 130.944 175.643 147.142 -1301.46 ENERGY: 128100 6448.1642 12170.5996 5032.7017 225.9956 -113138.6353 857.0722 0.6215 0.0000 35274.9554 -53128.5250 309.0572 -88403.4805 -52938.7333 309.4448 -12615.2267 -517.2910 455281.3899 -7.2233 -12.0001 SMD 128200 -9.50341 -11.8333 5.58133 0 0 -103.199 PRESSURE: 128200 -11337 -571.573 174.024 -571.573 -11419.8 17.807 171.731 23.2331 -13184 GPRESSURE: 128200 831.084 -397.225 212.988 -221.268 700.597 -41.5972 153.743 -150.421 -1049.89 PRESSAVG: 128200 571.9 -146.075 43.0718 -146.075 581.23 -46.2575 39.7824 -37.1239 -1039.68 GPRESSAVG: 128200 577.781 -139.075 41.0981 -156.196 586.988 -47.4733 43.7273 -33.4353 -1046.08 ENERGY: 128200 6379.9552 12208.8994 5092.0952 246.4184 -113541.5962 1212.2568 0.4571 0.0000 35350.8295 -53050.6846 309.7220 -88401.5141 -52860.8720 309.1552 -11980.2781 160.5970 454402.3982 37.8175 39.5646 LDB: ============= START OF LOAD BALANCING ============== 3019.74 LDB: ============== END OF LOAD BALANCING =============== 3019.74 SMD 128300 -9.65282 -12.189 5.72395 0 0 -113.178 PRESSURE: 128300 -11452.5 -467.69 -199.528 -467.69 -11349.6 -62.6026 -196.076 -62.4645 -12888.2 GPRESSURE: 128300 574.213 -155.432 -101.167 -234.52 541.677 -44.9564 -67.2845 -197.89 -934.133 PRESSAVG: 128300 622.156 -166.871 6.53472 -166.871 558.238 -122.224 8.37462 -120.474 -1241.74 GPRESSAVG: 128300 617.521 -178.863 6.79721 -156.94 560.208 -118.174 10.1773 -120.043 -1234.04 ENERGY: 128300 6293.0363 12336.9851 5110.7680 261.2895 -113528.7705 1256.6983 0.3119 0.0000 35249.5915 -53020.0899 308.8350 -88269.6814 -52819.7066 309.5524 -11896.7888 60.5858 454282.5350 -20.4483 -18.7700 LDB: ============= START OF LOAD BALANCING ============== 3022.05 LDB: TIME 3022.05 LOAD: AVG 1.5429 MAX 1.59221 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26071 LDB: TIME 3022.05 LOAD: AVG 1.5429 MAX 1.59221 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26071 LDB: ============== END OF LOAD BALANCING =============== 3022.05 SMD 128400 -9.74632 -12.4811 5.42211 0 0 -92.2757 PRESSURE: 128400 -11704.7 -400.51 -378.506 -400.51 -11511.2 -67.6074 -380.172 -64.4948 -13009.6 GPRESSURE: 128400 449.806 -182.974 -267.012 -263.265 377.418 68.8254 -312.308 -1.16745 -981.764 PRESSAVG: 128400 556.36 -156.275 -2.90691 -156.275 528.229 -152.068 -2.95669 -150.446 -1042.56 GPRESSAVG: 128400 562.642 -145.34 -4.45101 -154.798 528.947 -150.3 -0.0664003 -153.783 -1044.07 ENERGY: 128400 6431.2760 12171.7234 5052.3217 239.2503 -113470.2380 1309.5905 0.2066 0.0000 35203.8911 -53061.9784 308.4346 -88265.8694 -52865.5463 309.7985 -12075.1855 -51.5132 454388.0701 14.0106 15.8389 SMD 128500 -10.0631 -12.8574 5.42549 0 0 -92.58 PRESSURE: 128500 -12265 -409.73 -42.9341 -409.73 -12434 -85.6886 -44.1616 -73.6219 -13636.3 GPRESSURE: 128500 327.26 -244.189 -38.6384 -511.834 -205.629 104.528 -51.7466 -10.987 -1575.7 PRESSAVG: 128500 563.588 -125.431 -26.2844 -125.431 488.135 -140.595 -30.0873 -132.902 -1113.12 GPRESSAVG: 128500 570.374 -133.609 -20.0231 -130.814 493.278 -132.025 -44.8506 -133.77 -1118.4 ENERGY: 128500 6378.8572 12208.9701 5033.2996 253.7072 -113296.8178 960.2425 0.3606 0.0000 35421.1228 -53040.2579 310.3378 -88461.3807 -52846.5155 309.8644 -12778.4125 -484.6912 454537.4979 -20.4652 -18.2480 SMD 128600 -9.79987 -13.039 5.74647 0 0 -114.951 PRESSURE: 128600 -11730.6 -224.365 -171.741 -224.365 -12250.1 -584.161 -176.139 -579.075 -13406.3 GPRESSURE: 128600 602.527 -323.266 14.6882 -233.692 178.926 -393.304 47.2896 -469.104 -1217.14 PRESSAVG: 128600 702.459 -248.999 -79.3759 -248.999 534.11 -100.446 -82.1354 -91.2144 -1177.63 GPRESSAVG: 128600 698.575 -241.347 -84.24 -247.461 536 -103.573 -69.6127 -83.5746 -1174.66 ENERGY: 128600 6395.9571 12179.7622 5133.0661 234.9761 -113432.8758 1117.0208 0.4603 0.0000 35320.0314 -53051.6018 309.4521 -88371.6332 -52861.8728 310.4339 -12462.3211 -145.2287 453876.6262 19.6470 19.9711 SMD 128700 -10.1015 -12.6662 5.64968 0 0 -108.296 PRESSURE: 128700 -11721.1 -19.592 11.2174 -19.592 -11913 -262.796 6.78271 -259.846 -13673.4 GPRESSURE: 128700 651.834 -11.3311 157.569 -58.7434 348.062 -141.244 175.075 -170.497 -1208.03 PRESSAVG: 128700 686.893 -201.912 -60.5812 -201.912 399.704 -103.689 -67.1186 -100.958 -1130.93 GPRESSAVG: 128700 674.869 -202.335 -60.956 -196.026 397.459 -113.41 -59.3706 -101.169 -1126.98 ENERGY: 128700 6397.0559 12191.2468 5088.1835 242.0947 -113363.1586 1036.3443 0.3788 0.0000 35310.2143 -53097.6403 309.3661 -88407.8546 -52913.4654 309.8898 -12435.8468 -69.3793 454076.7040 -14.7772 -18.2163 SMD 128800 -10.0048 -12.3801 5.46967 0 0 -95.8584 PRESSURE: 128800 -11884.9 -156.337 151.721 -156.337 -12352.8 -243.564 151.523 -237.175 -13088.3 GPRESSURE: 128800 312.486 18.6734 -13.312 -14.5141 252.613 -123.06 162.487 -198.88 -1334.92 PRESSAVG: 128800 665.939 -95.8825 -27.6416 -95.8825 458.458 -44.4711 -31.0124 -40.6307 -1181.98 GPRESSAVG: 128800 671.962 -107.979 -20.8174 -80.9038 449.677 -43.3559 -48.6606 -43.3798 -1182.28 ENERGY: 128800 6407.5450 12255.5215 5035.1275 249.6146 -113387.3581 996.8883 0.4275 0.0000 35328.0754 -53114.1582 309.5226 -88442.2337 -52930.6565 309.9021 -12442.0041 -256.6081 455090.8536 -19.1954 -20.2124 SMD 128900 -10.1713 -12.557 5.37831 0 0 -89.5801 PRESSURE: 128900 -10588.5 -355.371 -315.561 -355.371 -12085.3 159.657 -320.864 162.601 -13189.5 GPRESSURE: 128900 1203.66 -267.891 -99.7186 -205.608 467.977 114.508 -24.0925 307.037 -1233.27 PRESSAVG: 128900 648.333 -52.3497 14.6662 -52.3497 421.052 -9.87862 13.9799 -5.40993 -995.254 GPRESSAVG: 128900 645.023 -32.7925 14.2855 -71.0565 427.519 -18.5328 17.8743 3.50975 -1001.15 ENERGY: 128900 6347.7250 12194.2091 5121.7232 256.9413 -113834.7041 1337.1952 0.5248 0.0000 35556.4922 -53019.8931 311.5239 -88576.3854 -52832.2866 310.8655 -11954.4412 146.1219 455195.7211 24.7107 23.7987 SMD 129000 -9.833 -12.9537 5.1199 0 0 -71.6954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 129000 -11109.3 -355.228 -387.491 -355.228 -11492.6 124.849 -388.943 129.255 -13697.9 GPRESSURE: 129000 814.314 -84.6608 -207.032 -52.2526 872.462 -55.3537 -99.4807 -16.2465 -1127.84 PRESSAVG: 129000 566.289 44.0856 22.3482 44.0856 516.034 3.42917 18.4946 7.15643 -1248.24 GPRESSAVG: 129000 559.52 32.523 24.6841 36.0994 515.365 4.68582 20.5637 -4.57263 -1236.69 TIMING: 129000 CPU: 2993.78, 0.0230255/step Wall: 2993.78, 0.0230255/step, 37.5507 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 129000 6465.7686 12263.2527 5028.2330 231.6718 -113625.5531 1272.8392 0.4866 0.0000 35361.8980 -53001.4031 309.8190 -88363.3011 -52813.3311 310.2779 -12099.9523 186.3124 455531.7229 -55.3060 -53.9353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES SMD 129100 -9.9636 -13.2536 5.64617 0 0 -108.329 PRESSURE: 129100 -11879.5 -165.713 114.169 -165.713 -11606.8 326.869 120.043 326.739 -13923 GPRESSURE: 129100 474.169 -73.0074 73.4902 -69.9309 581.295 191.4 -25.8998 196.66 -1389.86 PRESSAVG: 129100 535.857 -6.14528 35.0806 -6.14528 511.14 28.836 40.1859 29.0022 -1072.4 GPRESSAVG: 129100 555.997 -7.42807 31.4822 -8.95688 506.344 40.3159 34.2147 21.8277 -1076.53 ENERGY: 129100 6462.1233 12192.5779 5076.9787 236.5571 -113443.8284 1200.8929 0.4592 0.0000 35328.1990 -52946.0403 309.5237 -88274.2393 -52764.9381 310.5442 -12469.7587 -111.4654 455589.8414 -8.4663 -4.7299 SMD 129200 -10.3175 -13.5364 5.74082 0 0 -114.975 PRESSURE: 129200 -11121.4 -190.816 131.103 -190.816 -11519.5 -89.7127 136.926 -86.8429 -13549 GPRESSURE: 129200 641.632 -273.318 80.7609 -199.897 317.853 -201.171 -106.138 -88.5443 -1545.58 PRESSAVG: 129200 700.498 -109.601 32.9894 -109.601 490.526 -45.8607 36.8743 -43.8703 -1143.57 GPRESSAVG: 129200 697.409 -108.314 27.9996 -107.098 479.745 -56.2842 37.5793 -29.0912 -1154.15 ENERGY: 129200 6352.6086 12338.4907 5067.7720 253.0316 -113468.7369 1137.1104 1.1379 0.0000 35241.1702 -53077.4154 308.7612 -88318.5856 -52884.4460 310.1102 -12063.3234 -195.3645 454857.4865 15.8194 7.6669 SMD 129300 -10.3723 -13.7374 5.48728 0 0 -97.4288 PRESSURE: 129300 -11992.4 -166.734 329.755 -166.734 -11844.3 93.2084 341.89 97.1084 -13536.4 GPRESSURE: 129300 111.847 -158.919 351.368 -227.43 474.212 208.98 264.805 -99.863 -1497.9 PRESSAVG: 129300 540.442 -232.463 213.806 -232.463 450.95 21.4235 222.263 22.7019 -982.598 GPRESSAVG: 129300 535.1 -231.865 214.9 -224.771 462.368 25.9864 220.239 12.947 -976.762 ENERGY: 129300 6403.1247 12133.4296 5113.1240 231.2292 -113473.9691 1061.5810 0.8490 0.0000 35354.4968 -53176.1349 309.7541 -88530.6317 -52994.5139 309.2225 -12457.6875 -303.9484 455909.8858 2.9315 6.9019 SMD 129400 -10.5877 -13.0471 5.5359 0 0 -100.877 PRESSURE: 129400 -12110.3 -300.11 269.733 -300.11 -11552.1 243.607 280.963 249.784 -13131.2 GPRESSURE: 129400 554.709 -55.398 134.517 -29.8918 540.154 97.3902 130.236 113.313 -989.516 PRESSAVG: 129400 533.652 -169.875 171.148 -169.875 541.083 39.9279 183.728 44.4363 -1110.6 GPRESSAVG: 129400 547.061 -157.22 168.55 -170.151 534.539 42.7651 197.491 35.2883 -1105.14 ENERGY: 129400 6447.9986 12213.6768 5081.4483 231.2824 -113646.8549 1210.0984 1.0012 0.0000 35358.7796 -53102.5696 309.7916 -88461.3492 -52918.7589 309.4861 -12264.5219 35.1156 454493.0842 -11.9563 -7.8463 SMD 129500 -10.3661 -12.6797 5.57815 0 0 -103.881 PRESSURE: 129500 -11738.3 -456.687 545.217 -456.687 -11027.2 389.118 554.12 394.014 -13497.9 GPRESSURE: 129500 616 -101.249 374.923 -141.21 746.353 252.532 446.624 246.67 -1160.42 PRESSAVG: 129500 543.348 -73.3771 239.275 -73.3771 638.149 66.5122 252.861 73.8969 -1141.19 GPRESSAVG: 129500 531.174 -93.0539 238.307 -66.1345 635.696 57.4264 244.603 83.4119 -1148.07 ENERGY: 129500 6436.6536 12103.6649 5052.2869 228.6172 -113579.7123 1379.0307 0.5474 0.0000 35211.2299 -53167.6815 308.4989 -88378.9114 -52979.8145 309.3537 -12087.7950 67.3097 455379.7251 13.4359 6.2674 SMD 129600 -9.9312 -12.6975 5.43136 0 0 -93.7524 PRESSURE: 129600 -11720.9 -431.135 212.846 -431.135 -11838.1 376.892 217.793 379.479 -13756.7 GPRESSURE: 129600 607.711 -280.289 262.456 -297.967 440.813 168.999 248.324 298.651 -1410.16 PRESSAVG: 129600 479.912 -195.766 176.652 -195.766 567.074 60.48 181.609 65.486 -1050.9 GPRESSAVG: 129600 488.27 -185.143 187.62 -206.152 576.046 53.8445 180.493 69.5614 -1055.92 ENERGY: 129600 6509.1742 12209.2417 5041.6014 251.9142 -113608.2205 1095.1861 2.1552 0.0000 35319.5584 -53179.3892 309.4480 -88498.9476 -52996.3827 309.6891 -12438.5535 -120.5462 455681.8588 -1.3030 2.7983 SMD 129700 -9.48701 -12.1971 5.56257 0 0 -102.938 PRESSURE: 129700 -11858 -377.074 87.6123 -377.074 -11717.7 30.6771 88.5808 43.5076 -12419.5 GPRESSURE: 129700 510.156 -176.216 8.52941 -27.474 336.824 151.301 0.233928 -54.5461 -533.018 PRESSAVG: 129700 539.154 -207.396 148.663 -207.396 455.394 47.3415 150.545 54.3327 -1098.43 GPRESSAVG: 129700 537.275 -203.829 137.521 -204.655 456.614 52.2462 145.98 49.8185 -1091.62 ENERGY: 129700 6437.1700 12294.0747 5058.5950 255.8836 -113311.6146 1063.9302 2.3895 0.0000 35060.5177 -53139.0540 307.1785 -88199.5716 -52952.5448 309.6790 -11998.4133 104.6540 455479.3507 -34.6274 -32.5777 SMD 129800 -9.57128 -11.6022 5.68007 0 0 -111.171 PRESSURE: 129800 -12316 -326.954 -170.235 -326.954 -11776.2 -222.883 -170.989 -213.907 -12826.2 GPRESSURE: 129800 276.426 -222.257 -251.727 -131.57 132.118 -203.309 -64.0768 -190.275 -814.489 PRESSAVG: 129800 562.674 -53.2784 157.117 -53.2784 447.711 94.7752 157.256 108.501 -950.848 GPRESSAVG: 129800 545.117 -57.971 173.767 -52.4458 449.7 96.923 153.492 114.332 -943.937 ENERGY: 129800 6494.9881 12239.6784 5024.3784 252.6550 -113365.0233 974.5919 1.3108 0.0000 35263.9727 -53113.4480 308.9610 -88377.4207 -52928.7033 309.2524 -12306.1171 -135.3151 456416.7559 19.8460 16.9597 SMD 129900 -9.36561 -11.5152 5.81597 0 0 -120.683 PRESSURE: 129900 -12205.9 -234.341 54.7664 -234.341 -12231.6 -125.457 48.9822 -119.675 -13069.2 GPRESSURE: 129900 266.224 -76.887 67.2543 -107.234 49.6842 -142.367 -103.019 -210.883 -1104.68 PRESSAVG: 129900 519.607 -141.694 145.203 -141.694 442.856 -48.4132 140.837 -40.0698 -928.262 GPRESSAVG: 129900 536.38 -146.438 143.464 -142.567 437.641 -46.2507 155.579 -44.6283 -936.818 ENERGY: 129900 6432.3371 12327.6710 5035.8557 250.8364 -113161.5150 1005.9447 1.7067 0.0000 34981.8057 -53125.3576 306.4888 -88107.1634 -52939.2653 308.9749 -12502.2262 -262.9234 455723.6410 11.4002 12.4012 SMDTITLE: TS CURRENT_POSITION FORCE SMD 130000 -9.12875 -12.1719 5.63436 0 0 -108.134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 130000 -11227.1 -443.916 132.844 -443.916 -11627.1 -114.712 133.509 -110.542 -12521.7 GPRESSURE: 130000 739.79 -89.4682 6.56045 -417.034 728.275 -5.10939 -0.473417 138.422 -665.889 PRESSAVG: 130000 579.091 -96.2991 196.727 -96.2991 490.514 -48.6067 192.652 -44.6195 -1033.03 GPRESSAVG: 130000 577.321 -96.134 197.352 -90.9932 492.525 -43.157 176.321 -47.9419 -1023.97 TIMING: 130000 CPU: 3016.98, 0.0232006/step Wall: 3016.98, 0.0232006/step, 37.8299 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130000 6315.6364 12103.0145 5023.0246 246.9123 -113316.5161 1171.6210 0.7895 0.0000 35355.5210 -53099.9968 309.7631 -88455.5178 -52905.3537 308.9484 -11791.9904 267.3917 454815.7564 12.1915 15.2914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES SMD 130100 -9.70146 -12.4231 5.31012 0 0 -85.6759 PRESSURE: 130100 -11298.6 -284.666 177.303 -284.666 -12240.2 54.3843 192.374 61.6381 -12528.1 GPRESSURE: 130100 823.784 -5.82115 19.475 64.8687 357.126 38.5158 119.666 97.6775 -770.844 PRESSAVG: 130100 578.779 -109.615 176.567 -109.615 350.972 -109.904 183.799 -105.766 -936.683 GPRESSAVG: 130100 577.813 -104.241 165.361 -104.715 355.452 -121.556 203.544 -93.6901 -947.318 ENERGY: 130100 6366.8583 12197.2642 5093.9682 253.9443 -113465.5683 1125.4758 1.6492 0.0000 35278.3889 -53148.0194 309.0873 -88426.4083 -52960.8034 308.6398 -12022.3151 136.6886 454549.7779 -2.3104 -4.6843 SMD 130200 -10.169 -12.6761 5.04182 0 0 -67.1039 PRESSURE: 130200 -11507.6 31.1424 450.425 31.1424 -11880 185.713 460.19 190.649 -13209.9 GPRESSURE: 130200 827.929 53.4933 289.49 -35.7673 606.837 22.0577 256.378 65.8461 -935.361 PRESSAVG: 130200 591.322 -110.516 137.039 -110.516 427.915 -112.868 151.023 -106.259 -1021.77 GPRESSAVG: 130200 581.946 -114.635 137.041 -124.012 425.801 -122.992 144.151 -112.175 -1012.4 ENERGY: 130200 6450.0876 12264.5285 5119.8161 233.7221 -113482.8983 1353.1580 1.7826 0.0000 34869.7856 -53190.0178 305.5074 -88059.8034 -53015.0297 308.5912 -12199.1809 166.4683 454134.1821 -0.8446 -1.5522 SMD 130300 -10.2821 -12.9849 5.5027 0 0 -99.1953 PRESSURE: 130300 -11749.7 -394.094 340.986 -394.094 -11954.4 13.6935 348.916 22.5026 -13191.5 GPRESSURE: 130300 252.072 -111.438 311.414 -363.318 283.809 -15.9792 327.374 202.765 -1054.57 PRESSAVG: 130300 504.801 -116.846 189.539 -116.846 537.74 -62.9708 198.431 -55.0512 -962.971 GPRESSAVG: 130300 516.818 -128.136 195.67 -110.018 529.139 -44.1617 188.885 -55.7701 -964.232 ENERGY: 130300 6350.6594 12214.5594 5086.6789 244.8426 -113501.1331 1210.0849 1.7429 0.0000 35148.4377 -53244.1272 307.9488 -88392.5649 -53055.5147 307.7612 -12298.5224 -172.8960 454685.4848 26.5236 27.2417 SMD 130400 -11.229 -12.852 5.4559 0 0 -96.013 PRESSURE: 130400 -11552.5 -505.25 -9.90227 -505.25 -11956.8 -32.324 -4.28918 -20.4754 -13096.4 GPRESSURE: 130400 810.071 -318.681 115.278 -231.415 292.71 -171.929 27.3515 -36.1938 -1037.14 PRESSAVG: 130400 592.197 -119.934 204.775 -119.934 374.586 -69.0735 212.205 -58.6321 -963.32 GPRESSAVG: 130400 590.466 -105.539 212.009 -124.651 379.441 -73.8716 224.337 -50.0123 -967.59 ENERGY: 130400 6256.3291 12173.8489 5051.9417 249.7402 -113476.6370 1089.6864 1.4746 0.0000 35358.3274 -53295.2888 309.7877 -88653.6162 -53106.8586 308.8065 -12201.8936 21.8812 455694.2453 1.1544 0.7723 SMD 130500 -11.1824 -12.5253 5.29307 0 0 -84.7693 PRESSURE: 130500 -11257 -431.267 485.869 -431.267 -10809.1 26.8107 486.031 40.2017 -12640.5 GPRESSURE: 130500 1197.52 -265.893 330.962 -385.296 1377.24 118.182 340.8 87.1981 -449.92 PRESSAVG: 130500 530.46 -52.8421 136.493 -52.8421 451.22 -104.298 139.616 -88.6762 -912.993 GPRESSAVG: 130500 523.826 -57.3837 135.47 -44.8753 463.186 -104.614 129.549 -99.9666 -914.765 ENERGY: 130500 6342.7993 12108.2849 5017.8785 255.2085 -113578.3801 1313.0068 1.4723 0.0000 35308.2723 -53231.4575 309.3491 -88539.7298 -53042.2834 308.3261 -11568.8638 708.2821 454285.3855 22.8957 24.0824 SMD 130600 -10.9079 -12.3528 5.43018 0 0 -94.3653 PRESSURE: 130600 -11911.7 -353.545 111.94 -353.545 -11994.8 -228.657 115.957 -209.02 -13239.8 GPRESSURE: 130600 315.942 -374.529 198.068 -308.426 108.258 2.59012 91.1716 87.1522 -1280.97 PRESSAVG: 130600 505 -191.758 92.0455 -191.758 354.294 -106.315 95.3595 -89.777 -922.17 GPRESSAVG: 130600 503.321 -189.672 82.9085 -196.389 360.909 -95.3223 100.38 -80.2998 -923.778 ENERGY: 130600 6379.5140 12254.6946 5054.8375 241.8303 -113347.6323 1096.2527 1.7617 0.0000 35078.3889 -53240.3526 307.3350 -88318.7415 -53054.0991 308.5422 -12382.0813 -285.5892 455854.2418 -20.9587 -19.8496 SMD 130700 -10.547 -12.8989 5.55154 0 0 -102.866 PRESSURE: 130700 -11382.9 -33.83 2.55805 -33.83 -11814.1 -149.297 4.46396 -140.24 -12969.2 GPRESSURE: 130700 843.427 -207.506 174.695 -153.687 519.313 79.4587 213.35 70.2741 -1211.1 PRESSAVG: 130700 528.689 -128.28 68.5325 -128.28 384.106 -32.9471 70.8428 -19.2744 -967.627 GPRESSAVG: 130700 537.028 -122.102 62.4272 -127.701 370.149 -32.5051 86.3143 -20.5673 -963.122 ENERGY: 130700 6416.5425 12310.2048 5033.4225 250.4385 -113506.6478 1257.8697 0.6565 0.0000 34966.1553 -53271.3580 306.3517 -88237.5133 -53094.2209 308.2650 -12055.3545 50.5458 455798.5647 -18.2772 -18.6482 SMD 130800 -10.7481 -12.9878 5.40248 0 0 -92.5796 PRESSURE: 130800 -12203.1 -316.72 256.138 -316.72 -12224.5 -65.7491 258.098 -60.4408 -13551.8 GPRESSURE: 130800 191.385 -337.507 251.821 -331.181 210.391 3.5108 331.477 56.5798 -1435.78 PRESSAVG: 130800 485.068 -142.164 146.182 -142.164 408.432 58.5518 150.084 66.6138 -898.012 GPRESSAVG: 130800 473.196 -155.753 159.983 -152.048 420.234 49.6497 148.152 62.0018 -897.398 ENERGY: 130800 6502.7387 12281.2252 5012.9889 245.5642 -113194.2973 825.1610 0.8881 0.0000 34987.7617 -53337.9694 306.5410 -88325.7311 -53157.2326 307.7713 -12659.7774 -344.6689 456157.4390 -1.5042 -1.3227 SMD 130900 -10.5049 -12.8475 5.16471 0 0 -76.1285 PRESSURE: 130900 -11782.8 -208.317 366.261 -208.317 -11255 -0.149149 371.567 13.6574 -13302.6 GPRESSURE: 130900 697.823 -69.9034 227.14 -154.573 703.298 82.9003 366.08 61.9534 -1132.61 PRESSAVG: 130900 538.622 -197.279 200.03 -197.279 553.997 43.5869 203.602 51.2798 -1066.93 GPRESSAVG: 130900 539.731 -184.766 199.182 -184.686 539.94 52.663 195.949 44.8084 -1061.33 ENERGY: 130900 6413.0173 12245.6409 4958.3654 234.6299 -113597.9409 1277.1059 0.9474 0.0000 35128.4199 -53339.8142 307.7734 -88468.2342 -53149.0161 307.1645 -12113.4783 89.5031 454421.2710 8.5644 6.1130 SMD 131000 -10.0119 -12.968 5.00238 0 0 -64.9198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 131000 -12019.8 68.0939 351.919 68.0939 -11649.4 186.677 353.926 202.562 -13956.6 GPRESSURE: 131000 378.243 128.873 102.686 122.071 461.611 147.365 186.764 242.909 -1443.32 PRESSAVG: 131000 605.004 -200.649 142.207 -200.649 548.422 1.60332 145.865 16.98 -1219.58 GPRESSAVG: 131000 613.998 -209.303 138.388 -206.641 548.924 -3.30448 141.499 26.1156 -1225.8 TIMING: 131000 CPU: 3040.1, 0.0231257/step Wall: 3040.1, 0.0231257/step, 37.7014 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 131000 6432.2280 12275.4592 5042.6633 236.0415 -113617.8306 1226.6250 0.7729 0.0000 35056.8336 -53347.2071 307.1462 -88404.0407 -53163.5675 308.1831 -12541.9415 -201.1566 453897.0531 -22.0500 -20.9588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES SMD 131100 -9.78938 -13.1524 5.05297 0 0 -68.5043 PRESSURE: 131100 -11738.3 -481.73 206.872 -481.73 -11308.6 407.802 208.482 418.829 -13808.8 GPRESSURE: 131100 710.85 -307.668 7.36421 -302.845 909.727 60.8962 80.913 190.633 -1195.67 PRESSAVG: 131100 622.926 -199.809 61.7142 -199.809 641.481 88.7667 63.9233 105.23 -1238.21 GPRESSAVG: 131100 614.033 -187.231 60.4864 -203.731 649.806 91.5104 65.294 101.997 -1234.49 ENERGY: 131100 6460.3068 12244.1051 5022.9841 238.0161 -113486.8161 1192.1907 0.6726 0.0000 34973.0141 -53355.5265 306.4118 -88328.5406 -53172.8993 308.5821 -12285.2352 141.6340 454318.6946 8.7311 9.7829 SMD 131200 -10.0743 -13.3641 5.33797 0 0 -88.3755 PRESSURE: 131200 -12071 58.6164 389.27 58.6164 -11597 152.359 393.813 169.845 -13196.7 GPRESSURE: 131200 455.599 -157.941 305.521 -242.934 606.571 128.518 251.618 54.556 -939.397 PRESSAVG: 131200 565.628 -130.591 179.419 -130.591 524.294 37.7438 183.511 52.1765 -1125.23 GPRESSAVG: 131200 572.431 -143.73 187.901 -121.195 516.599 31.7421 181.866 54.1954 -1125.24 ENERGY: 131200 6293.6635 12100.7470 4991.8047 242.7242 -113389.6250 1189.1548 1.4248 0.0000 35162.8101 -53407.2958 308.0747 -88570.1059 -53221.7601 307.1353 -12288.2231 40.9246 454823.7289 -11.7681 -12.0709 SMD 131300 -10.2108 -13.6113 5.16079 0 0 -76.1345 PRESSURE: 131300 -11991.3 -137.12 396.768 -137.12 -11674.5 270.927 401.29 288.345 -12914.1 GPRESSURE: 131300 211.068 -132.416 227.609 -15.6613 552.882 73.1023 272.585 120.776 -765.005 PRESSAVG: 131300 518.382 -74.6576 70.8317 -74.6576 517.081 58.8163 74.4403 76.5156 -1024.45 GPRESSAVG: 131300 517.487 -78.638 64.7529 -78.8344 510.862 56.9739 78.7818 68.1257 -1026.98 ENERGY: 131300 6312.0173 12284.2902 5026.6793 242.9310 -113521.7734 1238.0358 2.5111 0.0000 35133.2048 -53282.1039 307.8153 -88415.3087 -53098.6275 307.2252 -12193.3226 -0.3517 455322.1380 3.6712 0.4548 SMD 131400 -10.5987 -13.5636 5.49591 0 0 -99.4875 PRESSURE: 131400 -12222.8 -155.604 115.912 -155.604 -11482.5 110.908 104.712 128.551 -13044.3 GPRESSURE: 131400 265.3 -56.5487 109.134 -384.49 695.273 73.1134 85.1195 107.99 -1284.95 PRESSAVG: 131400 509.324 -117.993 2.15335 -117.993 596.573 147.766 -0.0859277 165.059 -1120.08 GPRESSAVG: 131400 505.642 -102.253 0.241165 -116.129 601.497 151.053 -5.17197 165.588 -1125.25 ENERGY: 131400 6366.7113 12137.1821 5007.8338 238.7905 -113432.8988 1180.6157 1.8357 0.0000 35133.8315 -53366.0981 307.8208 -88499.9295 -53177.7087 307.8469 -12249.8914 -108.1240 456262.7720 -4.7283 -6.0381 SMD 131500 -10.309 -14.1723 5.89865 0 0 -127.539 PRESSURE: 131500 -12315.1 159.888 -206.449 159.888 -11501.6 474.943 -212.038 505.27 -13247.5 GPRESSURE: 131500 504.649 -27.2526 -159.335 153.658 529.433 351.054 -23.4962 333.176 -1053 PRESSAVG: 131500 460.38 -103.312 34.82 -103.312 574.304 128.35 22.5214 154.848 -1071.14 GPRESSAVG: 131500 464.566 -112.22 40.56 -109.168 578.672 128.985 23.7133 151.001 -1074.73 ENERGY: 131500 6438.6215 12261.2347 5063.2312 242.1278 -113577.6232 1237.5088 3.7427 0.0000 34910.7122 -53420.4442 305.8659 -88331.1564 -53236.6951 307.7142 -12354.7093 -6.3053 456146.5889 -12.1524 -10.4979 SMD 131600 -10.495 -13.8607 5.91767 0 0 -128.93 PRESSURE: 131600 -11700.3 -30.4925 293.078 -30.4925 -11479.6 98.8964 291.209 115.158 -12961.5 GPRESSURE: 131600 763.911 73.6456 16.4196 -67.6814 827.361 32.5695 234.483 41.8708 -806.961 PRESSAVG: 131600 569.545 -97.3815 25.1429 -97.3815 471.196 98.4865 23.0349 119.227 -1001.3 GPRESSAVG: 131600 566.329 -105.402 19.9793 -91.826 469.602 100.374 34.6173 125.112 -987.028 ENERGY: 131600 6296.1402 12215.9855 4981.9781 246.0590 -113399.8602 1212.4555 2.6147 0.0000 35030.9530 -53413.6743 306.9194 -88444.6272 -53235.3454 307.6049 -12047.1396 261.4372 455867.3722 13.1459 16.3011 SMD 131700 -10.5823 -13.1089 5.8774 0 0 -126.202 PRESSURE: 131700 -12267.3 -543.109 554.179 -543.109 -11505 147.767 548.58 166.316 -12826.4 GPRESSURE: 131700 273.848 -500.253 242.488 -371.322 389.423 126.435 223.562 -49.7297 -902.383 PRESSAVG: 131700 464.384 -136.593 44.7243 -136.593 441.617 46.9145 38.4244 64.5808 -930.117 GPRESSAVG: 131700 466.553 -133.554 41.9119 -137.572 442.82 39.9262 31.5829 70.923 -938.302 ENERGY: 131700 6463.3566 12204.8829 5006.5943 257.8504 -113587.6807 1236.4570 2.1894 0.0000 35008.0154 -53408.3347 306.7185 -88416.3501 -53229.8562 307.7828 -12199.5638 -79.7040 455539.9782 -8.0387 -9.6431 SMD 131800 -9.97801 -13.4339 5.81562 0 0 -121.979 PRESSURE: 131800 -11674.4 -335.964 -213.158 -335.964 -11609.7 -165.593 -219.59 -135.972 -13141.7 GPRESSURE: 131800 726.416 -173.676 -238.319 -167.223 367.695 -228.513 -199.478 24.3499 -1056.55 PRESSAVG: 131800 474.544 -138.79 1.578 -138.79 493.829 -66.2674 -3.5699 -42.2936 -996.477 GPRESSAVG: 131800 477.339 -141.45 11.8647 -137.437 486.283 -60.436 -9.75647 -39.0133 -997.01 ENERGY: 131800 6297.5885 12249.1315 5086.0982 236.1556 -113381.0864 1171.4445 3.0894 0.0000 34963.1083 -53374.4706 306.3250 -88337.5788 -53189.4112 307.7598 -12141.9229 12.5213 455723.2596 -9.3682 -11.1293 SMD 131900 -9.94316 -13.6593 5.45122 0 0 -96.7304 PRESSURE: 131900 -11644.6 -476.975 -87.9637 -476.975 -11723.3 -24.2823 -95.2344 10.2396 -12914.2 GPRESSURE: 131900 679.691 -254.292 -121.032 -185.623 427.597 61.5979 -300.085 107.465 -1015.2 PRESSAVG: 131900 564.274 -233.504 36.7684 -233.504 410.937 -61.2479 30.1898 -27.8891 -937.1 GPRESSAVG: 131900 566.197 -221.434 33.0982 -245.344 416.21 -46.5107 33.891 -31.2362 -942.88 ENERGY: 131900 6313.5866 12242.2748 5044.7946 226.4990 -113610.3214 1356.9265 2.4068 0.0000 34997.1818 -53426.6512 306.6235 -88423.8330 -53239.9604 307.3412 -12094.0317 30.6964 456031.4963 12.7037 13.1754 SMD 132000 -9.9573 -12.6673 5.2285 0 0 -81.3255 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 132000 -11809 -392.318 -0.821951 -392.318 -11973 -133.393 -5.98782 -102.618 -13739.7 GPRESSURE: 132000 307.667 -136.285 -45.4358 -161.849 102.016 -233.037 66.8491 84.5116 -1467.24 PRESSAVG: 132000 562.834 -187.702 18.891 -187.702 470.91 -43.1249 12.0322 -11.2324 -1075.93 GPRESSAVG: 132000 559.9 -182.466 19.8811 -190.325 477.452 -52.0721 19.7172 -10.7366 -1072.74 TIMING: 132000 CPU: 3063.28, 0.0231737/step Wall: 3063.28, 0.0231737/step, 37.7731 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132000 6445.2184 11985.3878 5023.1360 257.1890 -113054.1723 1054.6375 1.8949 0.0000 34911.2536 -53375.4552 305.8707 -88286.7087 -53194.7095 307.0750 -12507.2174 -352.5198 457015.7052 -14.0626 -11.7971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES SMD 132100 -9.90824 -12.6302 5.45978 0 0 -97.4636 PRESSURE: 132100 -11101.6 -51.0148 -176.735 -51.0148 -11757.2 33.364 -179.155 63.7335 -12891 GPRESSURE: 132100 1051.34 106.479 -124.655 46.0505 790.797 136.19 -75.8156 -69.8605 -760.52 PRESSAVG: 132100 550.628 -164.61 -60.2557 -164.61 508.96 32.739 -62.8783 65.5226 -1024.85 GPRESSAVG: 132100 553.791 -181.318 -68.4001 -146.17 506.356 20.0705 -67.9676 58.1291 -1028.81 ENERGY: 132100 6362.6193 12170.4935 4993.0287 254.1269 -113459.8857 1371.4887 2.4648 0.0000 35033.9724 -53271.6914 306.9459 -88305.6639 -53093.0849 306.4825 -11916.6231 360.5384 456372.2395 11.5803 10.4469 SMD 132200 -10.4052 -13.1811 5.47402 0 0 -98.5227 PRESSURE: 132200 -11413.9 -416.913 -165.968 -416.913 -11611.9 4.9123 -165.284 24.58 -13133.7 GPRESSURE: 132200 543.718 -216.635 21.7397 -311.546 675.841 93.2917 -78.9096 35.787 -964.08 PRESSAVG: 132200 510.471 -174.215 -77.1581 -174.215 372.902 17.7858 -77.586 41.5515 -941.76 GPRESSAVG: 132200 505.734 -170.975 -71.4161 -186.903 367.523 24.0824 -78.6982 39.2183 -938.888 ENERGY: 132200 6316.6467 12292.3104 5069.2610 237.7147 -113452.3109 1343.8496 1.2319 0.0000 34950.9211 -53240.3754 306.2182 -88191.2965 -53060.4004 307.7910 -12053.1716 85.1597 456907.7988 -19.4623 -21.8770 LDB: ============= START OF LOAD BALANCING ============== 3112.3 LDB: ============== END OF LOAD BALANCING =============== 3112.3 SMD 132300 -10.2766 -13.5356 5.82033 0 0 -122.653 PRESSURE: 132300 -11724.4 -482.552 99.0084 -482.552 -11628.8 -71.2622 105.619 -59.9568 -13068.4 GPRESSURE: 132300 342.765 -307.659 158.988 -107.269 585.886 -91.3311 105.406 -134.523 -1295.43 PRESSAVG: 132300 600.736 -237.525 -50.3849 -237.525 478.314 96.1952 -44.2825 110.36 -986.221 GPRESSAVG: 132300 601.008 -242.184 -52.081 -231.044 474.908 95.9218 -52.4351 112.056 -983.629 ENERGY: 132300 6417.7609 12298.8648 5053.1231 231.6968 -113424.2026 1324.5064 0.9359 0.0000 34785.1210 -53312.1935 304.7656 -88097.3146 -53133.7714 307.8201 -12140.5555 -122.2593 456658.2263 30.9429 30.7621 LDB: ============= START OF LOAD BALANCING ============== 3114.64 LDB: TIME 3114.64 LOAD: AVG 1.53834 MAX 1.60571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.257 LDB: TIME 3114.64 LOAD: AVG 1.53834 MAX 1.60571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.257 LDB: ============== END OF LOAD BALANCING =============== 3114.64 SMD 132400 -10.1701 -13.5007 5.3729 0 0 -91.636 PRESSURE: 132400 -12148.3 -351.959 -354.429 -351.959 -12021.9 4.75368 -353.311 13.508 -13308.5 GPRESSURE: 132400 -171.332 -332.244 -126.152 -254.09 31.8726 29.1185 -98.6488 18.221 -1510.06 PRESSAVG: 132400 633.099 -268.894 -19.0822 -268.894 418.852 79.1241 -15.7174 86.0939 -1144.88 GPRESSAVG: 132400 628.385 -261.257 -14.888 -270.778 424.775 81.8341 -8.47661 87.711 -1141.74 ENERGY: 132400 6362.2479 12324.5168 5031.6029 251.4350 -113298.7246 1186.2125 0.9084 0.0000 34909.1167 -53232.6844 305.8520 -88141.8011 -53049.6548 307.8568 -12492.8921 -549.8387 455887.5345 -30.9756 -29.5282 SMD 132500 -10.4781 -13.2204 5.23042 0 0 -81.8063 PRESSURE: 132500 -10741.3 -217.261 -105.607 -217.261 -10961.7 176.149 -108.847 187.882 -12731.9 GPRESSURE: 132500 1483.41 -144.547 -144.584 -110.389 1116.28 235.222 -54.4432 133.113 -535.679 PRESSAVG: 132500 549.084 -181.599 -168.948 -181.599 560.269 75.3227 -170.826 85.5579 -1139.78 GPRESSAVG: 132500 561.727 -183.328 -173.881 -177.494 563.417 70.8304 -165.526 90.5555 -1144.8 ENERGY: 132500 6339.4367 12249.4856 5033.5287 240.0068 -113824.0986 1455.2475 0.6957 0.0000 35289.0974 -53216.6002 309.1811 -88505.6976 -53032.9746 307.6386 -11478.2965 688.0019 453362.8388 -10.1434 -6.5530 SMD 132600 -9.93976 -13.193 5.57607 0 0 -105.891 PRESSURE: 132600 -11724.1 -229.666 -294.451 -229.666 -11586.2 110.509 -296.346 115.87 -13524.6 GPRESSURE: 132600 438.345 -120.602 -105.359 -165.175 421.28 114.996 -6.61526 99.733 -1264.55 PRESSAVG: 132600 679.509 -229.973 -101.847 -229.973 574.394 24.933 -103.73 31.3672 -1105.97 GPRESSAVG: 132600 671.525 -224.067 -102.985 -229.797 564.952 24.9354 -111.56 33.9851 -1086.98 ENERGY: 132600 6429.8871 12149.3910 5038.1620 229.5073 -113500.4667 1221.8812 0.2181 0.0000 35233.4124 -53198.0078 308.6932 -88431.4202 -53012.5818 309.0091 -12278.2840 -134.9768 455805.6686 49.3115 49.8314 SMD 132700 -9.5677 -13.1906 5.5024 0 0 -100.842 PRESSURE: 132700 -11926.4 -562.799 -397.775 -562.799 -11730.9 -286.018 -398.007 -277.67 -13475.7 GPRESSURE: 132700 431.62 -315.12 30.572 -396.308 475.469 -156.111 -31.2863 -162.128 -1202.54 PRESSAVG: 132700 580.039 -198.271 -128.084 -198.271 462.614 -18.3018 -128.041 -11.9038 -1090.65 GPRESSAVG: 132700 576.758 -198.159 -124.978 -204.939 468.386 -13.3116 -120.374 -21.0228 -1099.08 ENERGY: 132700 6379.7644 12209.9792 5090.8402 257.8728 -113579.5001 1291.2760 0.5219 0.0000 35203.9776 -53145.2680 308.4354 -88349.2456 -52963.5012 308.5005 -12377.6579 -98.4845 455755.5760 -15.9998 -17.9788 SMD 132800 -9.48871 -13.0376 5.53754 0 0 -103.353 PRESSURE: 132800 -11815.1 -179.609 -435.139 -179.609 -11613.9 -59.5376 -439.409 -45.8668 -13198.5 GPRESSURE: 132800 429.772 -236.007 -135.227 -170.368 713.128 37.5152 64.4969 39.6404 -868.915 PRESSAVG: 132800 582.434 -169.045 -194.624 -169.045 448.043 -110.13 -200.064 -97.6778 -1022.49 GPRESSAVG: 132800 586.682 -166.554 -190.555 -177.068 446.388 -115.438 -205.535 -106.899 -1024.96 ENERGY: 132800 6383.9594 12102.7352 5044.6887 247.7541 -113295.2369 1153.8469 0.9809 0.0000 35355.1064 -53006.1653 309.7595 -88361.2717 -52821.3562 309.6634 -12209.1561 91.3282 455971.1536 2.6640 2.7048 SMD 132900 -9.7757 -13.1778 5.72907 0 0 -116.729 PRESSURE: 132900 -11491.7 93.5217 -30.9429 93.5217 -11229.3 -328.624 -44.2868 -313.888 -13525.6 GPRESSURE: 132900 798.476 221.004 217.649 126.53 774.956 -111.577 29.1817 -154.041 -1243.08 PRESSAVG: 132900 502.551 -88.549 -26.5417 -88.549 534.625 -4.19544 -36.4826 7.11849 -1126.18 GPRESSAVG: 132900 497.05 -99.9971 -33.355 -74.8411 537.374 -4.22367 -28.1113 22.5766 -1127.37 ENERGY: 132900 6372.3373 12173.4170 5076.1767 265.1397 -113603.4909 1443.3668 1.5099 0.0000 35321.8609 -52949.6825 309.4682 -88271.5435 -52763.6585 309.4561 -12082.2205 110.1178 455874.4392 -29.6684 -30.9810 SMD 133000 -9.88327 -13.6406 5.62155 0 0 -109.329 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 133000 -11449.9 -169.463 21.0256 -169.463 -10997.2 66.3384 4.19639 77.3488 -12535.5 GPRESSURE: 133000 1077.99 -268.902 96.5593 -305.269 1274.51 6.06292 -80.9929 -88.6544 -289.462 PRESSAVG: 133000 448.388 -235.222 -20.8601 -235.222 533.633 6.11191 -35.2775 19.844 -997.206 GPRESSAVG: 133000 451.553 -222.302 -17.903 -239.529 528.126 16.6894 -41.3964 18.7632 -992.278 TIMING: 133000 CPU: 3086.53, 0.0232593/step Wall: 3086.53, 0.0232593/step, 37.9062 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 133000 6282.3510 12237.9827 5082.9049 247.7979 -113592.5097 1307.7757 1.8006 0.0000 35402.4461 -53029.4507 310.1742 -88431.8968 -52843.8069 308.9309 -11660.8670 687.6786 456307.3847 -5.0620 -4.1996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES SMD 133100 -9.96196 -13.6814 5.4235 0 0 -95.6379 PRESSURE: 133100 -11903.6 -282.003 -197.31 -282.003 -11684.2 90.4793 -207.153 107.976 -13080.8 GPRESSURE: 133100 521.691 -150.076 -171.291 -201.184 279.012 -108.858 -163.162 -33.7326 -1046.19 PRESSAVG: 133100 477.04 -127.921 17.1241 -127.921 587.07 81.895 5.92603 95.7232 -958.508 GPRESSAVG: 133100 482.28 -129.52 8.55411 -117.242 585.529 73.1993 1.9377 96.0773 -961.673 ENERGY: 133100 6431.6973 12185.6002 5082.5791 244.4670 -113476.7225 1169.1132 1.5319 0.0000 35327.1627 -53034.5712 309.5146 -88361.7339 -52849.6837 310.0738 -12222.8523 -81.8281 456563.8386 35.2006 35.3785 SMD 133200 -10.077 -13.2565 5.53381 0 0 -103.372 PRESSURE: 133200 -11621.3 -103.103 75.1589 -103.103 -11449.5 -329.704 66.2792 -311.406 -12898.9 GPRESSURE: 133200 638.269 32.1868 155.243 -6.02086 399.521 -107.217 172.044 -196.306 -810.433 PRESSAVG: 133200 443.716 -152.035 -53.8582 -152.035 538.146 142.124 -66.7231 161.454 -1104.39 GPRESSAVG: 133200 439.425 -164.283 -42.6313 -151.845 542.242 143.846 -55.7676 164.059 -1106.78 ENERGY: 133200 6407.0337 12305.3722 5064.4965 246.0883 -113431.6101 1342.1563 0.9513 0.0000 35026.1216 -53039.3902 306.8771 -88065.5117 -52864.4243 308.8928 -11989.8709 75.7859 455494.1083 -40.8440 -41.7047 SMD 133300 -10.1592 -12.581 5.34608 0 0 -90.3981 PRESSURE: 133300 -11762.9 -144.251 -510.786 -144.251 -11163.6 -80.1736 -517.552 -57.8929 -13342.6 GPRESSURE: 133300 725.559 -0.834547 -367.863 -1.25765 825.71 90.7149 -142.366 -152.434 -1356.57 PRESSAVG: 133300 587.119 -164.1 -47.934 -164.1 555.477 38.9318 -56.2257 57.4372 -1091.01 GPRESSAVG: 133300 589.818 -151.614 -47.748 -178.308 559.106 44.6906 -58.2651 55.3448 -1088.47 ENERGY: 133300 6348.3534 12316.7849 5049.6255 243.1594 -113627.4518 1394.1503 1.0804 0.0000 35342.8814 -52931.4164 309.6523 -88274.2979 -52749.0132 309.3613 -12089.6819 64.9002 456100.6848 17.1952 20.1509 SMD 133400 -9.96316 -12.4006 5.34112 0 0 -90.1223 PRESSURE: 133400 -12144.8 -432.596 251.603 -432.596 -11776.9 311.712 244.32 323.524 -13662.3 GPRESSURE: 133400 276.779 -381.314 14.6375 -292.37 396.271 301.73 106.757 294.112 -1639.33 PRESSAVG: 133400 531.006 -128.446 -55.9711 -128.446 418.663 -136.58 -63.0466 -120.152 -994.901 GPRESSAVG: 133400 533.963 -136.916 -55.7384 -128.14 424.478 -137.509 -73.7602 -124.807 -1002.27 ENERGY: 133400 6420.7759 12220.6820 5073.4867 249.8230 -113308.8549 1111.7061 0.9041 0.0000 35271.0832 -52960.3938 309.0233 -88231.4771 -52769.1583 309.4030 -12527.9882 -322.0925 456541.0252 -15.0775 -14.6084 SMD 133500 -9.73908 -12.7671 5.28397 0 0 -86.2212 PRESSURE: 133500 -11695.6 -256.217 -198.773 -256.217 -11809.4 17.4852 -203.925 36.4352 -13399.1 GPRESSURE: 133500 603.596 -185.769 -260.461 -247.968 589.89 0.3698 -268.077 31.2749 -1245.69 PRESSAVG: 133500 600.162 -270.601 8.84997 -270.601 525.779 23.2866 3.38857 36.9576 -1045.38 GPRESSAVG: 133500 599.531 -264.341 8.17238 -271.049 526.825 22.595 9.03537 35.1107 -1045.03 ENERGY: 133500 6381.1573 12295.0651 5027.1229 238.3468 -113458.1195 1351.9083 0.9576 0.0000 35221.7929 -52941.7685 308.5914 -88163.5614 -52751.6363 309.4800 -12301.3690 -17.4004 455495.9626 26.8529 27.1101 SMD 133600 -9.59733 -13.3728 5.29367 0 0 -86.9647 PRESSURE: 133600 -12041.1 -55.2604 -54.7103 -55.2604 -11606.9 18.5502 -55.2294 35.0466 -13088.6 GPRESSURE: 133600 480.017 -246.441 52.9987 55.228 537.878 8.03971 -37.851 7.83536 -1201.16 PRESSAVG: 133600 543.718 -147.832 -71.2753 -147.832 559.342 -113.892 -76.2254 -95.5005 -985.783 GPRESSAVG: 133600 542.872 -158.446 -73.4047 -138.972 550.258 -115.323 -72.8967 -90.7538 -983.139 ENERGY: 133600 6341.5080 12307.8221 5103.1847 261.5604 -113527.8377 1197.9455 0.9950 0.0000 35363.5376 -52951.2843 309.8333 -88314.8219 -52770.6154 309.7121 -12245.5122 -61.0897 455414.9866 39.0922 36.6634 SMD 133700 -10.1117 -12.9375 5.48554 0 0 -100.365 PRESSURE: 133700 -11813.2 393.393 65.3277 393.393 -11287.1 -240.557 53.8626 -219.983 -12912.9 GPRESSURE: 133700 812.906 78.4056 107.577 86.203 1092.33 54.4111 21.5579 -138.543 -719.385 PRESSAVG: 133700 512.373 -0.408507 -89.0515 -0.408507 547.405 42.8599 -93.2876 56.8696 -1088.87 GPRESSAVG: 133700 513.08 0.190249 -95.9117 -18.4545 544.643 48.2359 -95.5248 61.2549 -1086.44 ENERGY: 133700 6387.0288 12405.7824 5092.6009 240.3185 -113868.3700 1535.9663 1.5397 0.0000 35272.7480 -52932.3854 309.0379 -88205.1334 -52749.0075 310.5146 -12004.3897 395.2852 454434.6541 -9.6957 -9.5725 SMD 133800 -10.4319 -12.863 5.84921 0 0 -125.702 PRESSURE: 133800 -11180.1 96.8378 -143.745 96.8378 -11772.2 -18.8366 -159.863 0.23663 -12989.5 GPRESSURE: 133800 913.603 -16.0008 -140.975 -98.4031 549.878 79.6628 -200.477 86.8178 -998.666 PRESSAVG: 133800 598.998 42.7551 -69.1123 42.7551 483.685 -85.6517 -82.6687 -65.2142 -1060 GPRESSAVG: 133800 594.183 40.7894 -59.7243 52.8203 485.093 -88.4747 -85.7254 -75.6781 -1064.71 ENERGY: 133800 6434.8901 12330.2505 5105.8479 241.4883 -113283.6994 1142.8792 1.8110 0.0000 35083.7923 -52942.7399 307.3824 -88026.5322 -52763.5559 309.2685 -11980.5588 154.9384 456044.0409 7.5623 4.8570 SMD 133900 -10.7789 -12.6765 5.4226 0 0 -96.1314 PRESSURE: 133900 -11450.7 -115.416 -181.799 -115.416 -12723.9 102.775 -191.977 119.642 -14298.6 GPRESSURE: 133900 306.336 -164.73 -132.183 -350.622 -195.898 280.694 -154.74 -70.7692 -2092.3 PRESSAVG: 133900 694.432 -82.1171 32.267 -82.1171 427.304 28.3809 17.5446 48.9027 -1108.64 GPRESSAVG: 133900 692.168 -73.6027 33.9755 -71.0179 428.276 27.2148 18.451 46.3104 -1110.8 ENERGY: 133900 6393.8534 12183.3861 5079.7668 249.3114 -113267.1404 1292.5650 1.6354 0.0000 35126.6238 -52939.9985 307.7576 -88066.6223 -52754.8496 308.8737 -12824.3703 -660.6204 456422.2608 4.3660 3.2148 SMD 134000 -10.2313 -12.8173 5.48159 0 0 -100.299 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 134000 -11013.8 -45.6847 39.2363 -45.6847 -12225.6 -52.0815 31.7779 -44.0461 -12951.8 GPRESSURE: 134000 950.512 -190.173 -102.131 -159.23 520.066 77.038 181.692 -133.414 -803.855 PRESSAVG: 134000 643.776 -97.6718 1.82475 -97.6718 396.111 5.65831 -7.85305 18.8246 -1091.57 GPRESSAVG: 134000 647.09 -99.8829 -2.29309 -103.129 401.344 2.11399 -6.79288 27.7938 -1082.92 TIMING: 134000 CPU: 3109.74, 0.0232023/step Wall: 3109.74, 0.0232023/step, 37.8069 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134000 6304.4246 12338.4670 5103.6066 246.3010 -113763.1682 1601.8077 0.8816 0.0000 35378.9461 -52788.7335 309.9683 -88167.6796 -52601.2115 309.6393 -12063.7496 222.2408 455166.4063 -17.2272 -11.4938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES SMD 134100 -9.85281 -12.9295 5.53752 0 0 -104.254 PRESSURE: 134100 -11203.5 -360.664 116.403 -360.664 -12704.6 528.23 109.517 543.104 -12988.1 GPRESSURE: 134100 645.378 -113.275 116.785 -254.906 416.913 272.182 108.129 283.915 -976.188 PRESSAVG: 134100 691.475 -140.15 25.5589 -140.15 288.015 92.5319 18.9635 104.067 -1079.21 GPRESSAVG: 134100 687.446 -145.224 28.9515 -134.463 283.643 85.5395 12.3489 90.4866 -1073.55 ENERGY: 134100 6283.6561 12273.6191 5125.3191 263.6532 -113329.6522 1278.3321 0.7932 0.0000 35258.4247 -52845.8546 308.9124 -88104.2793 -52660.3060 309.8189 -12298.7571 28.7009 455794.4731 -33.2389 -34.1537 SMD 134200 -9.61842 -12.9389 5.51009 0 0 -102.419 PRESSURE: 134200 -11098.4 -487.677 73.0845 -487.677 -12307.1 17.7844 72.1183 29.8378 -13040.2 GPRESSURE: 134200 937.444 -377.469 63.5777 -223.459 552.642 -30.2523 69.0646 -29.7839 -894.864 PRESSAVG: 134200 704.689 -192.908 2.18364 -192.908 308.367 94.5623 -3.39704 108.521 -1049.94 GPRESSAVG: 134200 703.525 -180.037 4.19438 -203.304 308.701 94.0853 6.50407 121.999 -1050.36 ENERGY: 134200 6366.3732 12310.8530 5097.8479 238.1144 -113453.1016 1355.2331 0.8602 0.0000 35244.0232 -52839.7967 308.7862 -88083.8199 -52658.5777 309.8955 -12148.5502 198.4073 455058.2127 -12.2948 -12.7125 SMD 134300 -9.38271 -13.0977 5.44411 0 0 -97.9038 PRESSURE: 134300 -11097.8 -144.256 144.584 -144.256 -11565.2 -213.011 142.69 -191.069 -13174.7 GPRESSURE: 134300 988.662 20.1667 121.882 -17.9283 1059.85 -269.576 75.4003 -272.438 -886.118 PRESSAVG: 134300 716.912 -92.8173 70.3153 -92.8173 465.914 28.7995 69.8339 45.4713 -1090.84 GPRESSAVG: 134300 714.849 -90.2403 62.5444 -85.4782 457.752 34.6033 66.2418 49.5582 -1088.09 ENERGY: 134300 6347.9055 12292.2354 5158.8408 240.7160 -113419.8284 1472.8350 1.3263 0.0000 35042.2162 -52863.7533 307.0181 -87905.9695 -52683.6427 309.5231 -11945.8870 387.4632 455545.3131 30.6633 28.1690 SMD 134400 -9.81134 -13.0587 5.70352 0 0 -115.996 PRESSURE: 134400 -11738 -826.91 26.9222 -826.91 -11411.6 -278.766 30.1091 -260.998 -13362.8 GPRESSURE: 134400 257.559 -450.771 -11.6683 -422.693 608.79 -240.63 24.4062 -152.99 -1346.39 PRESSAVG: 134400 632.452 -161.847 24.1845 -161.847 614.755 28.6422 26.2293 50.8724 -1163.47 GPRESSAVG: 134400 639.511 -155.699 29.75 -168.094 608.059 36.0057 28.2277 67.7258 -1171.47 ENERGY: 134400 6308.9171 12311.5662 5093.9206 284.1237 -113387.1274 1390.0727 1.4043 0.0000 35258.1234 -52738.9995 308.9097 -87997.1229 -52549.2359 309.9526 -12170.7808 -160.0150 456766.0848 27.9136 25.3660 SMD 134500 -10.1767 -12.8706 5.70995 0 0 -116.513 PRESSURE: 134500 -11410.9 -482.394 189.601 -482.394 -11091.6 -289.662 191.304 -272.957 -12529.5 GPRESSURE: 134500 822.473 -284.806 168.177 -154.584 999.664 -174.138 123.236 -0.617059 -719.698 PRESSAVG: 134500 583.203 -219.052 18.1138 -219.052 467.81 77.2755 15.9018 93.8131 -1061.45 GPRESSAVG: 134500 587.684 -225.802 19.4553 -223.683 481.045 81.3672 4.94088 82.3223 -1062.68 ENERGY: 134500 6317.4654 12271.2088 5091.7723 250.0702 -113478.1532 1361.8100 0.6815 0.0000 35321.3832 -52863.7617 309.4640 -88185.1449 -52686.3405 310.5179 -11677.2886 367.4795 456712.6493 -3.4791 2.0159 SMD 134600 -10.4464 -12.8543 5.34373 0 0 -91.1377 PRESSURE: 134600 -12836 -542.927 457.789 -542.927 -11982 51.291 464.555 70.9816 -13724.7 GPRESSURE: 134600 -337.428 -508.815 511.405 -355.41 -90.3836 335.605 285.429 79.0667 -1565.17 PRESSAVG: 134600 611.921 -242.901 70.7437 -242.901 506.631 7.68632 74.4549 23.5365 -1118.19 GPRESSAVG: 134600 602.947 -244.873 66.2427 -237.063 499.197 -1.443 84.5272 17.0789 -1112.07 ENERGY: 134600 6395.3622 12227.3037 5118.8146 247.5356 -113031.6986 896.6722 1.6671 0.0000 35293.2255 -52851.1177 309.2173 -88144.3432 -52663.1802 310.0332 -12847.5541 -664.3267 457433.6269 0.1218 -3.3101 SMD 134700 -10.5445 -13.0492 5.51748 0 0 -103.279 PRESSURE: 134700 -11802.6 -328.855 239.752 -328.855 -11839.8 -161.09 243.118 -136.18 -13546.7 GPRESSURE: 134700 567.366 -248.926 75.4155 -145.103 379.892 -49.4938 192.951 117.102 -1146.99 PRESSAVG: 134700 610.398 -224.086 117.36 -224.086 316.473 72.865 121.969 95.3545 -1015.92 GPRESSAVG: 134700 609.679 -222.667 116.248 -234.435 320.917 69.7898 125.166 102.726 -1018.53 ENERGY: 134700 6356.7657 12249.4927 5078.8943 259.9354 -113510.1491 1310.5153 1.6811 0.0000 35355.1354 -52897.7292 309.7597 -88252.8646 -52706.8839 310.1558 -12396.3782 -66.5785 456649.3482 -29.6826 -29.3119 SMD 134800 -10.3783 -12.8053 5.44908 0 0 -98.5961 PRESSURE: 134800 -11766.6 -556.733 280.188 -556.733 -12076.4 117.658 292.449 125.212 -12850 GPRESSURE: 134800 658.501 -289.359 296.653 -280.965 218.208 122.617 429.586 192.242 -692.458 PRESSAVG: 134800 685.445 -274.902 226.109 -274.902 457.7 8.51105 233.272 25.5474 -1042.34 GPRESSAVG: 134800 684.632 -277.711 228.676 -273.502 465.202 12.266 223.978 18.6045 -1051.9 ENERGY: 134800 6369.0811 12237.0559 5038.6678 250.8150 -113494.3291 1189.2589 1.6267 0.0000 35396.1091 -53011.7147 310.1187 -88407.8238 -52826.0712 310.2597 -12230.9779 61.4170 456229.3974 33.6012 32.6445 SMD 134900 -10.0229 -12.7037 5.96741 0 0 -134.679 PRESSURE: 134900 -12040 -347.645 -83.1148 -347.645 -12289.3 -531.004 -64.8408 -511.605 -13449 GPRESSURE: 134900 235.643 -84.544 -116.473 -126.35 -2.27485 -341.036 -42.372 -268.232 -1490.52 PRESSAVG: 134900 677.64 -235.414 211.074 -235.414 388.592 10.3024 223.167 20.3821 -1046.16 GPRESSAVG: 134900 677.602 -230.338 206.387 -220.795 387.77 4.20213 231.274 12.0242 -1045.48 ENERGY: 134900 6453.9644 12181.7714 5072.1154 234.1128 -113706.7876 1377.8777 2.7949 0.0000 35401.4751 -52982.6759 310.1657 -88384.1509 -52798.8938 309.7748 -12592.7402 -419.0511 456929.5920 6.6903 6.6293 SMD 135000 -10.0373 -12.6022 5.91232 0 0 -130.921 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 135000 -11163.8 -178.753 456.943 -178.753 -11646 -338.432 463.558 -321.201 -13331.2 GPRESSURE: 135000 638.686 -74.6005 168.456 104.742 418.113 -241.563 188.555 -226.247 -1312.2 PRESSAVG: 135000 710.872 -116.659 186.407 -116.659 458.056 -58.3373 200.161 -40.4396 -1097.6 GPRESSAVG: 135000 708.745 -123.288 176.922 -123.902 461.294 -63.7292 198.819 -33.4504 -1101.79 TIMING: 135000 CPU: 3132.89, 0.0231561/step Wall: 3132.89, 0.0231561/step, 37.7251 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135000 6328.2068 12286.8077 5075.6246 258.3750 -113533.8661 1211.8777 1.2962 0.0000 35389.3073 -52982.3707 310.0591 -88371.6780 -52797.3940 309.4134 -12046.9840 -85.1335 457473.4867 23.7762 22.7494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES SMD 135100 -10.2747 -12.7938 5.57082 0 0 -107.263 PRESSURE: 135100 -11211.9 -174.769 250.556 -174.769 -11774.2 -281.767 263.267 -270.297 -13376.9 GPRESSURE: 135100 779.828 25.6658 106.846 -195.636 488.95 -337.487 100.386 -567.72 -1306.98 PRESSAVG: 135100 674.97 -150.225 198.353 -150.225 398.087 -100.622 208.698 -86.2576 -1078.68 GPRESSAVG: 135100 678.165 -161.321 205.182 -159.588 399.756 -85.1807 210.211 -88.4507 -1067.2 ENERGY: 135100 6412.9677 12337.1943 5087.6798 238.5517 -113610.4629 1367.0345 2.2876 0.0000 35294.1571 -52870.5902 309.2255 -88164.7473 -52688.6648 309.6013 -12121.0119 -12.7344 456553.5627 -1.8757 3.5745 SMD 135200 -10.4528 -13.1872 5.37042 0 0 -93.4086 PRESSURE: 135200 -11535.5 100.979 215.306 100.979 -12049.6 263.249 225.27 273.574 -12699.9 GPRESSURE: 135200 745.641 -90.0267 337.719 -95.2399 230.91 -5.57808 87.5536 59.5717 -928.369 PRESSAVG: 135200 668.324 -118.299 73.6329 -118.299 334.057 -61.7099 85.8539 -50.3574 -1053.65 GPRESSAVG: 135200 674.187 -113.345 74.1325 -116.267 333.246 -67.5719 87.1818 -55.8084 -1056.32 ENERGY: 135200 6466.2180 12305.1555 5100.1632 252.9156 -113751.7372 1560.1151 1.8071 0.0000 35189.6398 -52875.7231 308.3097 -88065.3629 -52691.9129 308.8655 -12095.0117 16.0610 456066.9292 -17.0886 -16.2972 SMD 135300 -10.2241 -13.5028 5.26177 0 0 -85.9293 PRESSURE: 135300 -11382.4 -152.247 -60.6252 -152.247 -12194.5 -257.084 -58.6463 -244.253 -13010.6 GPRESSURE: 135300 1044.01 -111.162 -28.3862 -89.4614 502.324 -264.675 18.2161 -192.191 -846.408 PRESSAVG: 135300 707.879 -115.676 15.6989 -115.676 405.417 -134.501 20.2173 -122.648 -1062.32 GPRESSAVG: 135300 703.354 -110.75 12.0917 -108.846 416.261 -132.712 31.8947 -125.472 -1062.72 ENERGY: 135300 6367.6612 12387.6262 5063.9840 271.8424 -113717.8078 1441.1506 1.0059 0.0000 35285.5208 -52899.0167 309.1498 -88184.5375 -52718.6116 309.8749 -12195.8189 233.3093 456245.7134 16.9929 18.9642 SMD 135400 -10.3215 -13.5603 5.47675 0 0 -100.935 PRESSURE: 135400 -12000.5 -559.514 210.532 -559.514 -12671.2 349.565 219.093 360.469 -13243.5 GPRESSURE: 135400 659.213 -487.226 189.226 -365.011 12.3652 155.094 124.586 345.819 -894.458 PRESSAVG: 135400 702.978 -51.038 20.4901 -51.038 278.146 40.7068 24.9158 51.8199 -948.636 GPRESSAVG: 135400 709.995 -43.1938 30.2382 -53.7255 264.918 43.496 13.7491 62.6786 -953.468 ENERGY: 135400 6488.7185 12177.2726 5061.4507 273.2982 -113394.9721 1232.5780 1.6230 0.0000 35261.8768 -52898.1543 308.9426 -88160.0311 -52716.5816 309.6430 -12638.3900 -74.2934 457060.6263 10.8293 7.1481 SMD 135500 -10.7411 -13.28 5.23598 0 0 -84.2764 PRESSURE: 135500 -11803.2 -54.017 166.635 -54.017 -12080.4 13.9848 177.849 24.7305 -13624 GPRESSURE: 135500 607.398 -136.831 246.681 18.578 356.238 17.0971 246.044 180.665 -1592.71 PRESSAVG: 135500 594.741 -132.051 12.1602 -132.051 433.978 -102.264 21.8997 -91.5725 -1013.92 GPRESSAVG: 135500 579.73 -138.734 7.3377 -129.728 432.083 -116.299 16.7305 -87.8376 -1017.38 ENERGY: 135500 6439.7983 12350.6673 5124.2672 244.1730 -113626.7581 1296.2053 1.5843 0.0000 35279.3148 -52890.7478 309.0954 -88170.0626 -52706.3545 310.0858 -12502.5194 -209.6903 457331.1321 4.9337 -1.8567 SMD 135600 -10.9202 -13.1545 5.21902 0 0 -83.1675 PRESSURE: 135600 -11510.2 34.3639 -176.312 34.3639 -11300.1 -270.987 -169.166 -261.074 -12707.7 GPRESSURE: 135600 818.274 49.0741 75.9388 40.3397 879.153 -202.532 46.9945 -128.333 -467.305 PRESSAVG: 135600 642.907 -52.8252 63.8692 -52.8252 348.92 -27.4862 70.3779 -17.0976 -1033.78 GPRESSAVG: 135600 648.075 -47.5567 63.9797 -48.3862 350.03 -23.0628 68.36 -25.696 -1026.17 ENERGY: 135600 6420.5339 12267.8115 5098.5810 246.2687 -113653.0957 1482.5325 1.7717 0.0000 35202.3037 -52933.2928 308.4207 -88135.5965 -52744.7087 310.0297 -11839.3269 410.0405 456997.5315 -13.9836 -9.3557 SMD 135700 -10.8407 -13.3703 5.41542 0 0 -96.8828 PRESSURE: 135700 -11431.5 -714.192 -111.383 -714.192 -12048.9 -219.119 -107.632 -204.856 -13356.1 GPRESSURE: 135700 974.905 -501.087 -44.5258 -488.456 466.539 -65.7951 -106.8 -12.9514 -1244.79 PRESSAVG: 135700 678.538 -181.129 34.9891 -181.129 422.855 -38.3552 40.6772 -28.7511 -1130.12 GPRESSAVG: 135700 686.852 -186.287 52.0226 -190.859 415.102 -30.9211 49.0056 -34.1262 -1135.03 ENERGY: 135700 6389.1669 12171.7433 5085.0149 250.6033 -113645.4253 1390.2932 1.3463 0.0000 35390.8378 -52966.4196 310.0725 -88357.2574 -52780.3350 309.6558 -12278.8303 65.5517 456367.9464 -9.5750 -11.0256 SMD 135800 -10.2018 -13.2601 5.15549 0 0 -78.8925 PRESSURE: 135800 -11780.1 -129.135 -76.3703 -129.135 -12141.4 -340.6 -77.0275 -321.852 -13228.9 GPRESSURE: 135800 546.789 -135.302 -41.8422 43.2836 -134.827 -32.865 -34.003 14.2617 -1254.02 PRESSAVG: 135800 746.799 -124.551 26.3635 -124.551 474.946 -81.3766 26.0299 -65.2297 -1179.98 GPRESSAVG: 135800 742.54 -116.188 11.2945 -120.594 477.492 -75.9067 31.4479 -54.9709 -1179.05 ENERGY: 135800 6426.0196 12228.4321 5080.4500 242.2970 -113363.4733 1094.2041 1.3958 0.0000 35353.2188 -52937.4558 309.7429 -88290.6746 -52749.6636 309.7996 -12383.4740 -280.6854 456601.5841 13.9227 13.6619 SMD 135900 -9.93408 -12.7895 5.22523 0 0 -83.8074 PRESSURE: 135900 -11864.5 -205.979 -55.145 -205.979 -11960.8 178.665 -50.7913 193.789 -13302.3 GPRESSURE: 135900 293.832 -208.034 -144.714 -65.5478 174.465 124.193 31.6626 180.42 -1325.73 PRESSAVG: 135900 646.152 -111.582 -12.3367 -111.582 516.458 25.7281 -11.49 45.7551 -1130.04 GPRESSAVG: 135900 649.19 -113.788 -12.7209 -118.152 519.936 18.7759 -30.1422 44.6977 -1133.52 ENERGY: 135900 6454.1798 12088.0213 5104.9751 252.9739 -113145.9325 1036.3125 1.2595 0.0000 35287.0123 -52921.1982 309.1629 -88208.2104 -52739.1318 309.4758 -12375.8614 -285.8099 455954.5308 10.8556 11.8694 SMD 136000 -9.59409 -12.41 5.29312 0 0 -88.5939 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 136000 -11428.6 -20.8941 -422.153 -20.8941 -11385.9 -105.293 -418.998 -91.4322 -13507.4 GPRESSURE: 136000 772.671 7.72677 -133.88 121.609 685.102 25.9685 -2.76923 -87.0001 -1494.59 PRESSAVG: 136000 599.109 -75.8303 -67.5211 -75.8303 549.929 -19.0934 -62.9281 -3.33995 -1100.84 GPRESSAVG: 136000 603.263 -84.7167 -64.1382 -65.198 549.801 -23.811 -41.4037 -1.72831 -1101.58 TIMING: 136000 CPU: 3156.14, 0.0232427/step Wall: 3156.14, 0.0232427/step, 37.8598 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136000 6410.2780 12145.1582 5069.4473 253.8834 -113202.6694 1135.5059 2.1344 0.0000 35356.9353 -52829.3269 309.7755 -88186.2622 -52639.7610 308.7002 -12107.3078 -12.2711 456648.5635 16.0670 17.1598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES SMD 136100 -9.56038 -12.8126 5.30608 0 0 -89.5638 PRESSURE: 136100 -11466.3 -71.7833 -113.506 -71.7833 -11624.2 -442.418 -108.645 -423.243 -12705.6 GPRESSURE: 136100 734.145 -65.8811 6.11655 -69.8817 699.924 -334.771 186.09 -290.627 -887.186 PRESSAVG: 136100 698.722 -119.657 -78.9186 -119.657 410.812 -85.7126 -76.9768 -71.3947 -1115.16 GPRESSAVG: 136100 697.781 -119.591 -71.8786 -117.607 404.237 -83.1004 -88.0208 -65.2872 -1113.32 ENERGY: 136100 6374.5609 12371.8135 5080.2269 244.3492 -113383.5925 1368.6309 1.5895 0.0000 35183.2506 -52759.1711 308.2538 -87942.4217 -52580.8953 310.4543 -11932.0038 182.2944 456970.9250 -1.8762 -3.7683 SMD 136200 -9.67617 -13.0289 5.56425 0 0 -107.571 PRESSURE: 136200 -11235.9 -477.208 -461.395 -477.208 -11907 -262.065 -453.57 -252.465 -13362.2 GPRESSURE: 136200 871.129 -339.811 -178.99 -299.456 268.035 -100.19 -217.912 -133.573 -1271.76 PRESSAVG: 136200 651.859 -173.775 -35.949 -173.775 447.015 -87.7032 -28.6292 -73.089 -1153.29 GPRESSAVG: 136200 639.988 -160.94 -45.5692 -174.585 450.432 -84.5956 -27.9924 -79.0144 -1147.59 ENERGY: 136200 6335.5312 12252.9963 5029.8472 252.9516 -113469.1817 1403.5745 0.7470 0.0000 35369.0265 -52824.5075 309.8814 -88193.5341 -52638.9303 310.8943 -12168.3712 -44.2004 456263.5804 -18.1375 -19.0566 LDB: ============= START OF LOAD BALANCING ============== 3205.15 LDB: ============== END OF LOAD BALANCING =============== 3205.15 SMD 136300 -9.42158 -12.5367 5.04561 0 0 -71.606 PRESSURE: 136300 -11274 -452.553 -292.267 -452.553 -11344.3 31.1081 -291.56 42.6642 -13050.6 GPRESSURE: 136300 770.869 -253.935 48.8599 -138.922 507.413 -33.7239 -134.345 147.929 -1116.64 PRESSAVG: 136300 572.662 -242.757 -105.555 -242.757 487.919 -99.8229 -98.1223 -88.6764 -1109.53 GPRESSAVG: 136300 574.12 -246.11 -103.129 -243.003 490.165 -97.0059 -91.7555 -95.9914 -1106.23 ENERGY: 136300 6419.0266 12276.2683 5093.3627 245.3071 -113181.9822 1063.5259 0.4256 0.0000 35278.8496 -52805.2163 309.0913 -88084.0660 -52627.2852 309.8488 -11889.6091 53.8800 456763.3626 -16.3152 -13.9819 LDB: ============= START OF LOAD BALANCING ============== 3207.45 LDB: TIME 3207.45 LOAD: AVG 1.53089 MAX 1.5819 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24997 LDB: TIME 3207.45 LOAD: AVG 1.53089 MAX 1.5819 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24997 LDB: ============== END OF LOAD BALANCING =============== 3207.46 SMD 136400 -9.65917 -12.4577 5.13066 0 0 -77.5846 PRESSURE: 136400 -11270.1 -734.007 -38.9225 -734.007 -12136.7 145.341 -41.746 151.995 -12702.8 GPRESSURE: 136400 717.421 -451.9 97.4438 -488.642 55.307 180.165 96.1779 -101.619 -930.584 PRESSAVG: 136400 570.686 -176.047 -0.287584 -176.047 528.013 -77.8443 -1.80236 -66.0326 -1165.16 GPRESSAVG: 136400 574.538 -180.11 -1.99846 -176.699 530.178 -86.4648 -8.79131 -53.9427 -1166.8 ENERGY: 136400 6506.0428 12197.2423 5075.4253 243.6701 -113223.9638 1238.1482 0.4181 0.0000 35176.9755 -52786.0416 308.1988 -87963.0171 -52605.5634 309.8631 -12036.5301 -52.6186 457324.1360 -22.1527 -20.6941 SMD 136500 -9.30114 -13.0193 5.12684 0 0 -77.3885 PRESSURE: 136500 -10967.6 10.2727 -59.6693 10.2727 -11547.8 -46.3681 -65.2972 -36.6251 -13078.3 GPRESSURE: 136500 999.113 -94.351 107.352 -45.5798 701.484 10.9857 44.7306 -147.392 -1191.41 PRESSAVG: 136500 487.434 -221.103 -127.961 -221.103 519.432 -20.0574 -130.308 -15.2777 -1001.64 GPRESSAVG: 136500 497.857 -229.332 -125.039 -216.348 531.003 -19.9477 -131.529 -28.0056 -1008.56 ENERGY: 136500 6377.4086 12161.8498 5120.1025 244.8856 -113256.1163 1329.5491 0.6708 0.0000 35141.6125 -52880.0373 307.8890 -88021.6498 -52698.6755 309.6146 -11864.5473 169.7288 457132.1704 1.7411 6.7657 SMD 136600 -9.29999 -12.8354 5.18936 0 0 -81.8016 PRESSURE: 136600 -11339.9 -497.983 605.105 -497.983 -12188.3 -347.245 604.958 -343.937 -13206.8 GPRESSURE: 136600 369.539 -202.719 433.161 -240.672 167.507 -193.633 534.547 -275.702 -1142.24 PRESSAVG: 136600 623.876 -193.987 8.25203 -193.987 520.577 -73.4682 8.84161 -65.9275 -1108.32 GPRESSAVG: 136600 617.996 -187.101 10.593 -199.629 506.026 -62.7295 4.81275 -64.0171 -1097 ENERGY: 136600 6340.2989 12267.5430 5069.1511 254.1835 -113095.2686 1007.2801 1.1983 0.0000 35274.6605 -52880.9532 309.0546 -88155.6137 -52695.7346 309.6139 -12244.9830 -201.7309 457778.3121 12.0445 9.0087 SMD 136700 -9.73261 -12.6222 5.12009 0 0 -77.0587 PRESSURE: 136700 -11657.8 -328.532 193.068 -328.532 -11753.6 24.8349 197.218 30.2309 -13146.2 GPRESSURE: 136700 867.341 -288.045 79.0002 -348.931 679.849 -132.952 262.219 60.1693 -685.125 PRESSAVG: 136700 468.794 -159.727 163.685 -159.727 562.884 23.8578 163.072 27.5916 -1022.32 GPRESSAVG: 136700 473.784 -162.316 146.584 -156.883 565.457 14.4344 179.138 27.9711 -1022.64 ENERGY: 136700 6367.4496 12171.9169 5093.5493 258.0777 -113352.3322 1229.2632 0.9423 0.0000 35425.5222 -52805.6110 310.3764 -88231.1332 -52614.8972 310.0041 -12185.8847 287.3552 457108.1906 3.1207 5.5325 SMD 136800 -10.0274 -12.7069 5.48475 0 0 -102.464 PRESSURE: 136800 -12029.8 -121.262 112.671 -121.262 -12116.7 -240.517 114.323 -237.64 -13293.8 GPRESSURE: 136800 591.933 -212.335 89.2465 -436.742 371.044 -240.343 272.951 -379.997 -879.271 PRESSAVG: 136800 584.771 -126.07 87.064 -126.07 592.755 -92.2552 90.946 -90.2799 -1109.35 GPRESSAVG: 136800 579.578 -126.726 94.1293 -130.443 590.297 -91.8542 78.0797 -88.0877 -1112.15 ENERGY: 136800 6431.7341 12238.8653 5190.0447 252.0811 -113301.8246 1146.2233 0.8368 0.0000 35298.0143 -52744.0251 309.2592 -88042.0394 -52557.3565 309.9894 -12480.0733 27.9022 456641.8172 22.7239 19.2427 SMD 136900 -10.1056 -12.8755 5.52518 0 0 -105.343 PRESSURE: 136900 -11832.5 -306.238 164.898 -306.238 -11953.4 39.5428 159.379 43.4729 -13098 GPRESSURE: 136900 351.584 -220.841 -51.9432 -354.711 284.781 -119.599 -89.7533 -39.3106 -1037.56 PRESSAVG: 136900 584.324 -183.437 21.4099 -183.437 485.451 5.13773 16.6685 11.725 -1074.83 GPRESSAVG: 136900 580.344 -186.541 29.2182 -187.234 480.517 -1.4559 21.7796 18.5629 -1077.2 ENERGY: 136900 6365.3145 12313.3449 5055.1445 262.5393 -113364.6076 1247.5632 0.5747 0.0000 35431.0247 -52689.1018 310.4246 -88120.1265 -52505.9516 311.1350 -12294.6166 -133.7321 456691.5034 -1.6839 -5.4447 SMD 137000 -10.0721 -12.5384 5.38152 0 0 -95.4306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 137000 -11523.4 -71.0209 93.4679 -71.0209 -11402.4 -96.6092 89.982 -90.6496 -13116.4 GPRESSURE: 137000 837.125 -59.0624 -56.8673 -133.309 743.524 -201.036 -62.8885 -69.7957 -942.898 PRESSAVG: 137000 676.686 -189.046 31.6338 -189.046 386.425 -7.26844 30.3666 -0.356125 -1148 GPRESSAVG: 137000 676.059 -182.775 20.8491 -187.87 395.951 -3.95787 43.5521 -13.2411 -1147.64 TIMING: 137000 CPU: 3179.38, 0.0232487/step Wall: 3179.38, 0.0232487/step, 37.8631 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 137000 6409.9957 12208.3831 5148.1896 259.0222 -113533.5678 1401.4258 1.0278 0.0000 35319.2687 -52786.2548 309.4455 -88105.5235 -52607.8461 310.6884 -12014.0737 212.5835 456362.4037 -28.2956 -25.2088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES SMD 137100 -10.4041 -12.2315 5.50998 0 0 -104.425 PRESSURE: 137100 -11774.1 -307.104 -54.5656 -307.104 -11519.9 63.8523 -50.6669 65.3787 -13850.7 GPRESSURE: 137100 399.393 -218.851 -50.5813 -295.383 467.462 -89.0071 -29.2253 -46.6361 -1686.43 PRESSAVG: 137100 658.389 -261.228 -63.296 -261.228 549.372 -77.348 -64.7679 -71.674 -1135.66 GPRESSAVG: 137100 662.905 -260.4 -65.3783 -248.322 555.098 -73.4524 -75.3994 -66.7231 -1139.43 ENERGY: 137100 6467.7812 12243.1268 5052.1807 240.5040 -113338.9202 1205.2641 1.8524 0.0000 35329.3821 -52798.8289 309.5341 -88128.2110 -52614.6572 310.2857 -12381.5888 -273.1922 457506.0019 24.0349 26.1907 SMD 137200 -10.8996 -12.3212 5.35434 0 0 -93.6816 PRESSURE: 137200 -11115.8 -386.157 -306.114 -386.157 -12175.9 72.9151 -298.825 68.225 -13210.4 GPRESSURE: 137200 980.435 -227.703 -176.671 -382.429 -37.7492 70.0185 -92.9558 88.2055 -1113.64 PRESSAVG: 137200 722.48 -141.208 -44.2696 -141.208 529.557 65.3944 -37.2249 62.0512 -1308.69 GPRESSAVG: 137200 716.687 -133.005 -27.1636 -143.222 528.13 53.0705 -37.0618 60.5837 -1298.72 ENERGY: 137200 6395.9655 12334.4477 5078.9001 248.3671 -113536.6035 1096.8087 0.5015 0.0000 35411.2374 -52970.3756 310.2512 -88381.6130 -52780.2667 310.3608 -12167.3725 -56.9852 457117.4615 -18.8831 -17.9688 SMD 137300 -10.487 -12.5201 5.66925 0 0 -115.63 PRESSURE: 137300 -11999.3 -541.469 311.96 -541.469 -11746.1 -463.437 318.228 -461.404 -13832.6 GPRESSURE: 137300 437.872 -350.366 101.026 -336.374 373.143 -381.492 190.743 -244.436 -1296.14 PRESSAVG: 137300 648.27 -167.592 32.7201 -167.592 503.909 -58.3657 37.2726 -59.3722 -1157.63 GPRESSAVG: 137300 651.788 -180.003 29.4758 -175.702 501.446 -41.0037 27.7422 -63.5986 -1159.45 ENERGY: 137300 6476.8907 12267.7877 5120.8794 254.7990 -113451.0507 1133.0892 0.4154 0.0000 35196.7535 -53000.4358 308.3721 -88197.1893 -52818.8594 309.3111 -12525.9890 -161.7074 456441.9707 -1.8184 -2.0726 SMD 137400 -9.96379 -12.2841 5.40031 0 0 -97.0143 PRESSURE: 137400 -11246.3 -313.705 202.088 -313.705 -12234.9 166.836 211.174 181.782 -13593.8 GPRESSURE: 137400 888.869 -229.675 379.715 45.9081 292.202 78.0036 219.834 90.374 -1189.79 PRESSAVG: 137400 766.401 -220.309 -1.70355 -220.309 486.386 -74.1073 4.25322 -63.4447 -1212.37 GPRESSAVG: 137400 765.731 -206.057 -9.98181 -218.538 487.721 -80.6335 14.6453 -61.7254 -1212.05 ENERGY: 137400 6452.0618 12279.1717 5064.5933 243.5383 -113328.1862 1093.6101 1.2843 0.0000 35165.2319 -53028.6948 308.0959 -88193.9268 -52846.8470 308.6722 -12358.3201 -2.9076 457808.4485 13.4715 13.8014 SMD 137500 -9.65213 -12.4653 5.49266 0 0 -103.5 PRESSURE: 137500 -11010.7 176.753 87.6127 176.753 -11280.6 -66.4165 99.0215 -49.2787 -13896.6 GPRESSURE: 137500 952.56 139.909 123.367 160.894 631.268 -211.87 235.036 -20.0896 -1432.16 PRESSAVG: 137500 642.598 -52.0209 27.8627 -52.0209 562.677 -127.218 39.8267 -110.188 -1175.27 GPRESSAVG: 137500 636.99 -68.2499 24.71 -51.9857 556.195 -135.635 37.9871 -99.9482 -1177.25 ENERGY: 137500 6397.9292 12289.6827 5109.6094 233.6504 -113732.7745 1397.3057 1.5048 0.0000 35146.4227 -53156.6696 307.9311 -88303.0924 -52974.3720 309.3155 -12062.6344 50.5570 457054.3384 10.0016 5.3110 SMD 137600 -9.49336 -12.4453 5.6884 0 0 -117.17 PRESSURE: 137600 -11667 39.1667 295.32 39.1667 -11170.6 -213.429 292.276 -202.613 -13091.2 GPRESSURE: 137600 604.443 37.5678 209.793 -9.23576 615.723 -117.087 275.715 -178.309 -881.514 PRESSAVG: 137600 735.656 17.8147 92.4854 17.8147 554.226 -80.999 96.0168 -63.1197 -1274.79 GPRESSAVG: 137600 745.919 32.1362 105.668 7.54817 551 -72.3996 90.9026 -72.2881 -1271.62 ENERGY: 137600 6328.2843 12331.5678 5057.7413 260.6709 -113657.4851 1385.3279 0.4979 0.0000 35061.2530 -53232.1421 307.1849 -88293.3951 -53043.9979 308.8751 -11976.2743 112.8843 455767.4103 5.0304 8.4345 SMD 137700 -10.1373 -12.5749 5.56128 0 0 -108.407 PRESSURE: 137700 -11431.5 -53.7072 22.6033 -53.7072 -11288.8 -40.8477 20.6243 -28.227 -13731.7 GPRESSURE: 137700 618.723 -74.7392 4.96414 89.9336 654.247 60.4033 50.8962 -123.52 -1570.65 PRESSAVG: 137700 604.39 -51.7747 115.166 -51.7747 491.299 -66.6857 114.097 -55.4792 -1183.49 GPRESSAVG: 137700 608.413 -58.9559 111.253 -43.8577 497.733 -76.9605 110.294 -46.2436 -1186.23 ENERGY: 137700 6293.4807 12214.7642 5111.9265 242.4498 -113561.5230 1185.5591 0.6921 0.0000 35228.9429 -53283.7077 308.6541 -88512.6507 -53103.1340 308.5590 -12150.6704 -99.2253 455559.8938 -29.2668 -26.6962 SMD 137800 -10.4527 -12.8959 5.35326 0 0 -94.023 PRESSURE: 137800 -11204.4 354.403 167.472 354.403 -11724.5 -362.291 160.862 -345.794 -13746.6 GPRESSURE: 137800 606.066 219.06 252.179 157.022 411.287 -523.965 12.2469 -131.52 -1393.94 PRESSAVG: 137800 595.484 -65.8849 135.397 -65.8849 484.918 -199.999 131.172 -184.942 -1114.15 GPRESSAVG: 137800 582.953 -59.0814 136.891 -66.9913 486.782 -191.706 124.381 -189.521 -1113.9 ENERGY: 137800 6293.1674 12231.7261 5055.4936 248.4775 -113466.8129 1196.1964 0.6776 0.0000 35101.4567 -53339.6175 307.5371 -88441.0743 -53161.7260 308.5870 -12225.1687 -125.5291 456281.1865 -11.2478 -14.7214 SMD 137900 -10.1789 -12.7154 5.02409 0 0 -71.2224 PRESSURE: 137900 -12358.9 251.201 515.21 251.201 -11608.1 -356.657 511.658 -337.955 -13817.6 GPRESSURE: 137900 77.129 172.138 304.148 352.297 597.094 -360.099 321.011 -159.226 -1491.33 PRESSAVG: 137900 465.709 -9.42618 170.942 -9.42618 652.841 -26.9437 165.584 -9.5083 -1128.31 GPRESSAVG: 137900 477.042 -19.8222 168.402 2.07757 654.261 -23.0101 176.077 4.71879 -1128.56 ENERGY: 137900 6404.2193 12249.4444 5114.2387 247.6275 -113391.5235 1138.7467 0.9643 0.0000 34921.7848 -53314.4977 305.9630 -88236.2826 -53129.9430 307.8808 -12594.8546 -272.3690 456968.7486 -3.2549 0.9147 SMD 138000 -9.87441 -13.4091 5.97123 0 0 -137.098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 138000 -11948.2 318.194 275.267 318.194 -12161.9 -191.37 271.777 -167.048 -13280.8 GPRESSURE: 138000 420.028 391.52 177.64 351.359 239.658 -212.413 30.9581 -28.1808 -1260.21 PRESSAVG: 138000 569.397 21.8766 118.989 21.8766 566.909 -72.9203 115.495 -52.8643 -1046.41 GPRESSAVG: 138000 572.94 25.9792 110.076 14.5941 565.999 -72.7565 113.253 -63.4089 -1047.62 TIMING: 138000 CPU: 3202.62, 0.0232366/step Wall: 3202.62, 0.0232366/step, 37.8369 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 138000 6429.9379 12204.5297 5088.7552 233.0852 -113560.3073 1262.0356 1.5936 0.0000 34952.7985 -53387.5716 306.2347 -88340.3701 -53209.1201 307.2951 -12463.6322 -200.1756 456389.7863 29.9645 30.4384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES SMD 138100 -9.42375 -13.1083 5.82775 0 0 -127.199 PRESSURE: 138100 -11288.3 104.625 244.626 104.625 -11565.7 -15.4625 242.876 20.0192 -12884.7 GPRESSURE: 138100 1019.15 201.621 395.17 148.723 953.996 18.0351 -21.69 170.227 -433.177 PRESSAVG: 138100 567.723 48.3968 80.534 48.3968 559.02 -30.521 77.7253 -2.95616 -1136.44 GPRESSAVG: 138100 557.979 49.6552 91.2011 53.1553 562.218 -38.5326 83.3817 -15.3409 -1135.42 ENERGY: 138100 6303.3971 12251.6931 5101.3209 255.0556 -113635.0763 1414.1894 2.8114 0.0000 34974.2325 -53332.3764 306.4225 -88306.6089 -53154.7695 308.4319 -11912.8786 513.3240 455734.1805 -3.2320 -5.0739 SMD 138200 -9.59758 -11.9396 5.30244 0 0 -90.7702 PRESSURE: 138200 -11739.8 34.5634 8.14515 34.5634 -11693.1 -205.595 10.598 -176.64 -13386.1 GPRESSURE: 138200 704.476 -56.9586 49.9947 28.9185 766.524 -294.125 -100.942 -67.5574 -732.099 PRESSAVG: 138200 597.237 115.355 166.678 115.355 519.687 -101.188 168.744 -67.801 -1081.78 GPRESSAVG: 138200 604.668 106.209 163.329 113.053 507.927 -105.336 161.261 -60.7253 -1084.48 ENERGY: 138200 6358.8735 12223.6919 5119.5342 243.5163 -113902.9692 1416.4329 2.8844 0.0000 35184.8627 -53353.1733 308.2679 -88538.0360 -53166.4905 308.2053 -12272.9824 246.3005 456224.1794 11.7165 9.3719 SMD 138300 -9.74187 -11.5212 5.1362 0 0 -79.2891 PRESSURE: 138300 -12067.6 -303.618 103.019 -303.618 -11680.9 -601.804 100.384 -574.025 -13472.3 GPRESSURE: 138300 225.336 -101.952 13.5643 -117.225 477.818 -355.202 50.6138 -278.106 -1219.65 PRESSAVG: 138300 592.557 23.0582 98.6012 23.0582 504.096 -178.557 98.9301 -150.133 -1120.43 GPRESSAVG: 138300 589.034 29.6721 97.406 20.6833 503.634 -164.137 104.404 -145.622 -1123.56 ENERGY: 138300 6488.3542 12155.8958 5036.1055 245.2818 -113764.4809 1304.4717 2.5710 0.0000 35186.3419 -53345.4589 308.2808 -88531.8008 -53167.1374 308.6255 -12406.9465 -172.1664 455524.2684 -7.9261 -10.2956 SMD 138400 -10.0707 -12.0867 5.61026 0 0 -112.296 PRESSURE: 138400 -11734.1 -77.761 -219.693 -77.761 -11623.7 -555.351 -213.447 -535.554 -13550 GPRESSURE: 138400 581.651 173.859 -63.8693 30.0788 233.697 -255.327 -81.7229 -291.967 -1481.76 PRESSAVG: 138400 687.577 -14.6207 93.8412 -14.6207 546.39 -137.96 96.0281 -112.123 -1221.4 GPRESSAVG: 138400 676.204 -9.76563 104.627 -11.7199 554.691 -141.95 94.2172 -121.886 -1211.14 ENERGY: 138400 6310.3579 12247.8161 5039.4313 248.9195 -113650.2391 1202.6618 1.4378 0.0000 35214.0321 -53385.5826 308.5234 -88599.6147 -53203.0465 308.8308 -12302.5982 -222.1367 455770.7241 4.1894 6.5859 SMD 138500 -10.0376 -12.4878 6.16972 0 0 -151.236 PRESSURE: 138500 -11587.4 187.21 -229.976 187.21 -12032.6 -662.481 -221.951 -666.965 -13415.9 GPRESSURE: 138500 590.202 233.152 -133.717 -18.7868 116.926 -376.46 -108.933 -363.918 -1245.24 PRESSAVG: 138500 579.635 5.97126 200.16 5.97126 589.617 -87.1279 205.926 -77.9475 -1151.08 GPRESSAVG: 138500 589.107 2.76415 195.731 -7.83509 589.526 -87.246 196.539 -81.4582 -1151.91 ENERGY: 138500 6449.9102 12063.3880 5107.7333 236.8704 -113689.7477 1261.4115 1.5332 0.0000 35248.1748 -53320.7263 308.8226 -88568.9011 -53132.0508 308.8709 -12345.3011 -179.3713 455854.5626 6.0583 8.9079 SMD 138600 -10.1048 -12.5833 5.49185 0 0 -104.208 PRESSURE: 138600 -11168.5 -65.2174 -126.232 -65.2174 -11542 -105.826 -127.961 -110.87 -12894.9 GPRESSURE: 138600 1084.53 -194.443 104.094 -247.448 738.615 -96.6578 11.3856 -96.3654 -657.535 PRESSAVG: 138600 673.553 -3.51408 88.1371 -3.51408 555.19 -147.284 94.0226 -152.851 -1192.3 GPRESSAVG: 138600 673.091 -12.3639 83.0514 0.349034 555.93 -141.642 104.935 -152.971 -1188.63 ENERGY: 138600 6335.2166 12170.0077 5142.6997 215.7691 -113931.2379 1443.2501 0.1500 0.0000 35281.5823 -53342.5625 309.1153 -88624.1447 -53154.3259 308.2583 -11868.4847 388.5378 455095.4202 12.1475 13.4641 SMD 138700 -10.0741 -12.4278 5.03253 0 0 -72.3645 PRESSURE: 138700 -12099.9 -70.8755 306.533 -70.8755 -12423.3 209.658 308.165 212.129 -13811 GPRESSURE: 138700 420.993 -238.118 247.656 -36.3205 25.3425 226.6 282.895 328.892 -1408.02 PRESSAVG: 138700 590.399 -58.6698 163.899 -58.6698 447.423 -27.2793 163.275 -26.7563 -1158.75 GPRESSAVG: 138700 595.097 -53.9408 165.662 -41.597 442.825 -44.5108 164.883 -10.5048 -1156.78 ENERGY: 138700 6364.7000 12246.4039 5098.3350 246.4147 -113706.1986 1235.3977 0.2018 0.0000 35279.7362 -53235.0093 309.0991 -88514.7455 -53046.4596 308.8796 -12778.0728 -320.5628 455860.1409 -40.3083 -39.6185 SMD 138800 -10.0295 -12.7065 5.08795 0 0 -76.2848 PRESSURE: 138800 -11783.7 174.646 247.718 174.646 -12302.2 -133.2 251.362 -125.793 -13586.8 GPRESSURE: 138800 670.847 -142.725 182.341 -157.716 16.4108 -43.5212 87.8194 -252.305 -1103.67 PRESSAVG: 138800 657.615 -182.755 51.076 -182.755 534.692 -154.655 54.6139 -149.18 -1119.4 GPRESSAVG: 138800 660.18 -180.916 57.0196 -188.256 538.886 -146.234 53.0385 -159.79 -1126.31 ENERGY: 138800 6396.0102 12332.3684 5092.7033 248.4965 -113591.8469 1156.4914 1.0531 0.0000 35158.6384 -53206.0855 308.0381 -88364.7240 -53022.0586 308.8100 -12557.5750 -138.8053 455395.1445 24.3029 24.2511 SMD 138900 -10.0476 -12.588 5.09158 0 0 -76.6058 PRESSURE: 138900 -11933.9 -437.81 -66.2057 -437.81 -11927.4 -29.6882 -64.5582 -25.087 -13495.5 GPRESSURE: 138900 544.68 -371.959 -1.2693 -349.441 384.933 46.4672 -0.547504 179.798 -1067.43 PRESSAVG: 138900 668.932 -176.059 166.385 -176.059 419.692 -50.2576 165.794 -45.639 -1104.6 GPRESSAVG: 138900 658.996 -180.102 155.463 -174.051 411.645 -56.408 171.318 -46.0518 -1100.59 ENERGY: 138900 6436.9411 12236.8232 5139.6269 255.5687 -113496.9691 1129.6500 0.9687 0.0000 34969.2900 -53328.1004 306.3792 -88297.3904 -53152.3364 307.9136 -12452.2763 -45.9388 454488.9245 -5.3243 -9.9835 SMD 139000 -9.95421 -12.6083 5.4196 0 0 -99.4662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 139000 -11677.1 30.4251 -258.224 30.4251 -11975.8 -79.7411 -263.427 -84.7751 -13472.1 GPRESSURE: 139000 539.885 28.5479 -75.4762 -118.233 320.44 -33.2096 -192.524 35.4523 -1357.92 PRESSAVG: 139000 646.298 -154.397 29.6802 -154.397 457.884 -135.919 28.9447 -134.412 -1162.69 GPRESSAVG: 139000 643.077 -155.808 32.7941 -159.97 460.334 -125.709 26.1579 -127.876 -1169.46 TIMING: 139000 CPU: 3225.78, 0.0231607/step Wall: 3225.78, 0.0231607/step, 37.7069 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 139000 6381.5190 12281.1097 5083.9209 248.7966 -113596.0639 1152.7010 0.9304 0.0000 35126.5412 -53320.5451 307.7569 -88447.0863 -53143.2608 307.6818 -12374.9926 -165.8643 454782.6311 -19.5025 -22.0155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES SMD 139100 -10.214 -12.8445 5.14093 0 0 -80.1738 PRESSURE: 139100 -11466.1 -58.3656 79.0768 -58.3656 -11769.7 -125.321 86.2072 -130.452 -12865 GPRESSURE: 139100 531.357 -151.691 185.949 -159.822 499.105 -302.305 85.2397 -202.477 -1048.28 PRESSAVG: 139100 767.224 -54.8961 67.0739 -54.8961 479.425 -186.69 71.1965 -186.336 -1158.39 GPRESSAVG: 139100 766.155 -40.6072 60.2413 -53.0817 495.726 -186.513 60.7942 -188.512 -1163.07 ENERGY: 139100 6337.4814 12221.3150 5082.0234 260.0964 -113424.9981 1169.5395 0.2742 0.0000 35012.8851 -53341.3832 306.7611 -88354.2683 -53157.0264 306.8704 -12033.6061 -5.9378 455434.5908 29.4186 32.9382 SMD 139200 -10.542 -12.8814 5.32479 0 0 -93.0177 PRESSURE: 139200 -11293.2 13.6125 -354.318 13.6125 -12163.7 74.0544 -354.641 68.8932 -13707.7 GPRESSURE: 139200 511.959 127.46 -210.981 83.3055 -108.665 26.8025 17.8752 112.167 -1451.95 PRESSAVG: 139200 734.919 -109.954 80.6682 -109.954 382.082 -119.82 82.3449 -128.378 -1081.14 GPRESSAVG: 139200 741.972 -108.691 96.8825 -114.819 374.094 -124.902 85.7954 -122.924 -1078.25 ENERGY: 139200 6481.8825 12153.9630 5053.3296 231.4097 -113571.3214 1118.9830 0.1710 0.0000 35094.8403 -53436.7423 307.4792 -88531.5826 -53257.0636 307.8351 -12388.1929 -349.5525 455136.7957 11.9526 12.6065 SMD 139300 -10.7984 -13.0152 5.99499 0 0 -139.652 PRESSURE: 139300 -11159.4 -313.986 319.787 -313.986 -11207.2 -283.391 314.562 -286.087 -12782.5 GPRESSURE: 139300 963.539 -217.566 352.862 -133.332 931.29 -91.9329 97.0159 -111.932 -817.745 PRESSAVG: 139300 562.189 -86.1747 15.3305 -86.1747 492.73 -206.927 15.3667 -211.924 -1116.8 GPRESSAVG: 139300 565.503 -93.5145 11.3617 -83.3431 485.861 -202.887 19.8967 -221.701 -1113.56 ENERGY: 139300 6399.0203 12245.0227 5097.6962 262.2521 -113511.1644 1255.8436 0.5378 0.0000 34940.1046 -53310.6870 306.1235 -88250.7916 -53126.3040 307.8318 -11716.3626 359.0282 454633.6547 -20.6275 -20.7312 SMD 139400 -10.7703 -12.9071 5.32201 0 0 -92.9638 PRESSURE: 139400 -11883.7 -207 -175.339 -207 -12109.1 -142.364 -182.223 -131.208 -13399.7 GPRESSURE: 139400 403.833 -200.492 -229.423 -12.2027 133.917 163.414 -74.7868 16.5089 -1376.06 PRESSAVG: 139400 523.108 -237.453 -23.3461 -237.453 479.535 -178.671 -27.5178 -172.275 -1020.33 GPRESSAVG: 139400 528.028 -233.667 -23.2005 -236.996 485.007 -167.732 -25.2348 -165.493 -1020.53 ENERGY: 139400 6386.3191 12317.3125 5093.1600 260.9088 -113514.5363 952.5400 0.9500 0.0000 35202.4214 -53300.9245 308.4217 -88503.3459 -53115.0843 308.7508 -12464.1740 -279.4354 454666.0855 -5.8969 -2.4990 SMD 139500 -10.7387 -12.8947 5.44821 0 0 -101.801 PRESSURE: 139500 -11734.8 -397.812 90.9319 -397.812 -11977.3 -273.279 80.2204 -252.203 -13367 GPRESSURE: 139500 644.521 -229.179 53.1173 -235.564 448.68 -226.862 67.9343 -48.6753 -973.132 PRESSAVG: 139500 558.655 -116.521 17.2562 -116.521 378.993 -137.596 9.56672 -123.049 -1092.97 GPRESSAVG: 139500 559.332 -119.709 19.8615 -112.39 377.027 -154.4 1.46924 -131.097 -1083.1 ENERGY: 139500 6276.5953 12252.6680 5025.1904 234.6152 -113506.6307 1214.7789 1.1948 0.0000 35193.1760 -53308.4121 308.3407 -88501.5881 -53118.2881 309.2656 -12359.7092 40.0233 454068.8448 -51.7724 -48.9148 SMD 139600 -10.7931 -12.3779 5.38959 0 0 -97.7977 PRESSURE: 139600 -11474.3 -197.22 117.622 -197.22 -11912.7 -97.2021 111.731 -76.5599 -13106.6 GPRESSURE: 139600 1011.79 -297.228 296.002 -125.785 623.44 27.9715 194.637 -71.9163 -995.006 PRESSAVG: 139600 594.633 -150.65 95.6634 -150.65 453.93 -138.227 85.9205 -117.796 -1020.07 GPRESSAVG: 139600 584.768 -148.706 92.7199 -162.757 457.583 -136.668 91.4493 -114.943 -1024.21 ENERGY: 139600 6384.1694 12301.5912 5088.5609 243.1796 -113614.6361 1190.2771 0.9261 0.0000 35163.0648 -53242.8671 308.0769 -88405.9318 -53056.0092 308.7554 -12164.5462 213.4067 453897.7294 9.4962 6.0456 SMD 139700 -10.505 -12.1043 5.55129 0 0 -109.102 PRESSURE: 139700 -11935.1 -165.676 35.7962 -165.676 -11858.4 -99.2941 31.8715 -86.5332 -12874.3 GPRESSURE: 139700 411.317 -114.812 70.8276 -225.321 448.156 -80.1522 287.715 -196.479 -876.151 PRESSAVG: 139700 534.896 -216.916 65.279 -216.916 392.562 -20.0279 59.101 -3.1294 -999 GPRESSAVG: 139700 538.692 -217.011 65.6478 -206.703 390.44 -21.0255 57.7157 -0.95751 -1003.98 ENERGY: 139700 6418.4107 12285.9773 5046.9223 237.0573 -113399.3267 1048.2641 0.5071 0.0000 35070.6985 -53291.4893 307.2676 -88362.1878 -53107.6860 309.1939 -12222.6045 -5.5593 453477.8443 -23.8473 -24.9486 SMD 139800 -10.056 -12.1606 5.90863 0 0 -133.999 PRESSURE: 139800 -11349.7 -363.512 38.6479 -363.512 -11482.4 -66.2905 29.9861 -47.9241 -12982.1 GPRESSURE: 139800 909.092 9.54976 150.873 -199.783 866.862 -236.869 1.78004 76.2001 -698.271 PRESSAVG: 139800 552.027 -165.106 140.639 -165.106 415.178 -77.7322 133.27 -62.0213 -966.507 GPRESSAVG: 139800 549.38 -163.603 135.557 -171.836 413.785 -74.4174 121.149 -63.7862 -965.031 ENERGY: 139800 6321.5533 12135.9710 5050.4442 244.1356 -113637.5517 1109.2580 1.3642 0.0000 35500.4575 -53274.3679 311.0329 -88774.8254 -53088.0882 309.8153 -11938.0609 359.2276 453919.7432 0.2325 -0.6220 SMD 139900 -9.92813 -12.3278 5.69727 0 0 -119.384 PRESSURE: 139900 -12056.4 -80.9414 378.944 -80.9414 -12312 147.726 378.576 167.775 -13393.6 GPRESSURE: 139900 565.025 -102.504 330.953 -58.6539 93.006 -25.6547 297.783 267.908 -1148.39 PRESSAVG: 139900 658.099 -107.47 192.883 -107.47 434.148 -37.2851 190.095 -16.3777 -985.507 GPRESSAVG: 139900 662.228 -114.44 202.307 -108.149 426.647 -37.0889 194.585 -7.78205 -982.184 ENERGY: 139900 6338.0971 12197.5352 5062.3368 230.8876 -113499.2195 1080.9469 1.2018 0.0000 35211.6722 -53376.5418 308.5028 -88588.2140 -53185.0463 309.0727 -12587.3270 -163.4533 453757.3033 35.5801 35.5634 SMDTITLE: TS CURRENT_POSITION FORCE SMD 140000 -10.0103 -12.903 5.47317 0 0 -103.883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 140000 -11561.6 129.991 542.756 129.991 -11767.5 255.399 543.915 266.044 -12809.1 GPRESSURE: 140000 449.755 -38.5181 371.754 -69.4672 642.362 208.917 230.468 245.221 -890.05 PRESSAVG: 140000 598.983 -65.1083 251.565 -65.1083 404.45 92.4562 251.228 107.902 -1018.42 GPRESSAVG: 140000 594.707 -66.6465 244.656 -61.1506 409.755 89.6601 260.717 99.7061 -1031.08 TIMING: 140000 CPU: 3249.16, 0.0233761/step Wall: 3249.16, 0.0233761/step, 38.0512 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140000 6376.2333 12277.5201 5070.2474 259.4203 -113849.5825 1313.0356 1.2469 0.0000 35176.6932 -53375.1857 308.1963 -88551.8789 -53191.7771 308.6263 -12046.0844 67.3557 453811.0978 -4.9973 -8.8722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES SMD 140100 -10.1136 -12.6652 5.4263 0 0 -100.696 PRESSURE: 140100 -11756.4 191.932 279.729 191.932 -11724.1 67.8334 269.994 80.5586 -12755.7 GPRESSURE: 140100 502.461 16.7889 166.204 97.1619 396.92 -65.6116 47.9277 225.147 -957.122 PRESSAVG: 140100 588.172 -11.7236 159.429 -11.7236 461.492 -105.839 156.768 -94.1309 -1062.52 GPRESSAVG: 140100 588.455 -1.49174 152.986 -21.1744 461.427 -90.7704 159.086 -96.3885 -1058.58 ENERGY: 140100 6349.3957 12055.1755 5096.0543 257.1635 -113750.2314 1139.3781 1.2664 0.0000 35439.2654 -53412.5324 310.4968 -88851.7978 -53215.0572 308.5636 -12078.7393 -19.2468 455552.2003 -4.2841 -2.8994 SMD 140200 -10.3109 -12.0539 5.63099 0 0 -114.987 PRESSURE: 140200 -11928.3 463.149 5.85727 463.149 -11882.9 -102.706 -0.337589 -90.5907 -12991.2 GPRESSURE: 140200 474.819 81.9017 17.1202 210.74 -43.6901 -26.3996 -106.257 23.708 -1134.71 PRESSAVG: 140200 573.15 -88.5193 134.906 -88.5193 453.708 -86.8324 126.21 -74.3334 -976.83 GPRESSAVG: 140200 581.872 -98.8687 136.418 -83.1334 453.081 -103.94 120.225 -73.955 -964.462 ENERGY: 140200 6445.3846 12222.7337 5049.4999 242.8575 -113522.4859 1064.8049 0.7203 0.0000 35064.1911 -53432.2937 307.2106 -88496.4848 -53244.7011 308.9674 -12267.4521 -234.5270 455158.9042 16.6757 23.4969 LDB: ============= START OF LOAD BALANCING ============== 3298.23 LDB: ============== END OF LOAD BALANCING =============== 3298.24 SMD 140300 -10.2289 -12.1683 5.90421 0 0 -134.039 PRESSURE: 140300 -11563 -245.501 64.7671 -245.501 -11657.1 98.4734 58.7715 120.798 -12522.5 GPRESSURE: 140300 915.253 -224.614 115.611 -253.687 483.595 -9.10068 195.123 3.38707 -641.984 PRESSAVG: 140300 516.145 -85.4424 186.423 -85.4424 471.53 -47.0378 179.075 -32.6644 -1067.46 GPRESSAVG: 140300 514.997 -67.182 194.493 -77.0544 482.048 -42.6687 172.067 -35.1091 -1083.39 ENERGY: 140300 6398.2491 12305.5051 5106.3866 252.1971 -113548.5824 1265.6906 1.0660 0.0000 34905.5307 -53313.9574 305.8206 -88219.4881 -53133.4361 307.7699 -11914.2139 252.2880 455094.4468 -26.5956 -28.7805 LDB: ============= START OF LOAD BALANCING ============== 3300.54 LDB: TIME 3300.54 LOAD: AVG 1.53444 MAX 1.57949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25447 LDB: TIME 3300.54 LOAD: AVG 1.53444 MAX 1.57949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25447 LDB: ============== END OF LOAD BALANCING =============== 3300.54 SMD 140400 -10.3213 -12.4884 5.53349 0 0 -108.352 PRESSURE: 140400 -12226.5 141.376 211.055 141.376 -11953.5 -60.5371 209.692 -44.1489 -12342.6 GPRESSURE: 140400 463.421 22.1464 81.9254 -56.0498 472.904 -103.896 241.536 -143.102 -539.41 PRESSAVG: 140400 474.573 -54.6943 253.68 -54.6943 452.676 -56.2217 249.402 -39.5914 -891.436 GPRESSAVG: 140400 466.904 -67.9979 245.353 -41.5797 453.694 -55.2529 263.684 -32.9323 -893.153 ENERGY: 140400 6350.7882 12274.9611 5044.6534 225.0538 -113635.4603 1273.2873 0.6136 0.0000 35115.6046 -53350.4983 307.6611 -88466.1030 -53165.2868 308.4280 -12174.2032 132.3054 454653.8943 11.9376 9.1484 SMD 140500 -9.8252 -12.6121 5.01864 0 0 -72.6497 PRESSURE: 140500 -12348.8 -220.343 310.875 -220.343 -12193 204.425 301.973 217.359 -12703.4 GPRESSURE: 140500 211.874 -319.024 289.708 -149.402 69.8876 -175.553 138.082 54.8432 -916.059 PRESSAVG: 140500 427.984 -19.7155 194.834 -19.7155 450.7 4.69721 189.567 19.2458 -937.534 GPRESSAVG: 140500 426.138 -14.5566 192.491 -35.8053 447.901 3.24698 188.281 8.11917 -937.179 ENERGY: 140500 6338.4564 12276.1167 5029.3232 231.7628 -113112.6756 993.2846 0.8285 0.0000 35068.3438 -53174.5595 307.2470 -88242.9033 -52985.0130 308.0692 -12415.0890 -211.4324 455986.2903 -19.6169 -21.0465 SMD 140600 -9.6402 -12.3607 5.25374 0 0 -89.054 PRESSURE: 140600 -11988.5 -18.4553 179.804 -18.4553 -12129.4 -212.697 177.831 -196.912 -12517.3 GPRESSURE: 140600 622.112 78.8035 -112.385 -94.3261 551.083 -171.078 73.8788 -70.6587 -370.359 PRESSAVG: 140600 431.89 -38.5218 226.597 -38.5218 499.639 -27.6549 222.226 -12.2254 -953.671 GPRESSAVG: 140600 447.176 -39.1738 235.438 -42.0646 490.803 -27.4318 215.889 -10.8457 -950.444 ENERGY: 140600 6442.5416 12159.7184 5024.5577 248.2741 -113754.7183 1510.2460 0.7730 0.0000 35239.6276 -53128.9798 308.7477 -88368.6075 -52944.5470 309.6014 -12211.7352 267.6120 453770.1157 -7.3809 -4.1552 SMD 140700 -9.95707 -12.5837 5.63768 0 0 -115.799 PRESSURE: 140700 -11904.1 34.2333 641.738 34.2333 -12002 -14.8595 641.687 6.32717 -12999.9 GPRESSURE: 140700 599.867 -62.0865 425.337 53.0558 386.788 -123.409 466.123 -7.76913 -786.622 PRESSAVG: 140700 638.39 53.551 190.375 53.551 423.886 -19.2332 190.505 2.01089 -1065.45 GPRESSAVG: 140700 625.689 57.6919 179.883 60.3734 430.908 -15.9977 184.383 9.17749 -1060.3 ENERGY: 140700 6376.9565 12313.9137 5040.0484 256.3580 -113436.7598 1067.2198 1.1728 0.0000 35183.4293 -53197.6613 308.2553 -88381.0907 -53012.5589 309.0976 -12302.0124 66.6778 455213.5292 -1.0588 -1.2333 SMD 140800 -10.5527 -12.5343 5.5629 0 0 -110.673 PRESSURE: 140800 -11977.2 -45.8168 58.3955 -45.8168 -12050.1 247.845 69.5078 262.362 -13183.9 GPRESSURE: 140800 338.428 -88.5609 -91.3447 -94.9616 177.37 44.1494 -93.0424 155.247 -1225.91 PRESSAVG: 140800 595.156 -42.1682 97.3947 -42.1682 456.246 -2.46863 101.671 12.9165 -1009.83 GPRESSAVG: 140800 578.064 -44.5849 112.908 -50.3366 449.25 -15.236 105.98 5.46726 -1005.47 ENERGY: 140800 6405.5973 12298.2907 5014.2066 246.9510 -113098.5409 914.1375 1.0833 0.0000 35139.9777 -53078.2968 307.8746 -88218.2745 -52893.9157 308.6512 -12403.7548 -236.7029 456108.0392 13.8582 7.2826 SMD 140900 -10.8111 -12.3897 5.61931 0 0 -114.662 PRESSURE: 140900 -11961.7 171.281 271.455 171.281 -11793.3 -60.199 284.261 -54.193 -12865.8 GPRESSURE: 140900 381.488 -16.2919 200.224 162.526 501.709 -44.7822 64.6283 -70.0574 -976.497 PRESSAVG: 140900 553.916 -13.6607 228.043 -13.6607 426.423 -77.1454 242.731 -63.4779 -959.131 GPRESSAVG: 140900 561.788 -20.8265 224.805 -14.0917 429.602 -62.4276 247.016 -60.0896 -958.919 ENERGY: 140900 6341.4737 12222.2901 5091.6165 250.2955 -113308.6461 1075.4205 0.7893 0.0000 35225.5027 -53101.2579 308.6239 -88326.7606 -52910.7974 309.0517 -12206.9148 -31.1001 455522.8306 7.0693 10.8236 SMD 141000 -10.8658 -12.4599 5.34872 0 0 -95.9311 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 141000 -11356.2 -375.553 62.8862 -375.553 -11429.3 -191.299 71.5787 -197.09 -13225.1 GPRESSURE: 141000 586.952 -73.7873 -2.73748 -118.922 605.183 -163.585 32.0881 -82.8538 -931.09 PRESSAVG: 141000 655.02 -15.7521 158.05 -15.7521 429.701 -113.873 168.334 -112.753 -1106.78 GPRESSAVG: 141000 656.968 -6.73304 155.818 -14.5189 433.109 -112.061 163.178 -110.796 -1116.88 TIMING: 141000 CPU: 3272.39, 0.0232355/step Wall: 3272.39, 0.0232355/step, 37.8158 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 141000 6348.3482 12251.4312 5077.7573 245.8712 -113444.6850 1211.8602 0.7304 0.0000 35099.8784 -53208.8080 307.5233 -88308.6864 -53020.3481 307.6138 -12003.5188 87.0151 455891.6598 -7.3527 -8.9350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES SMD 141100 -10.5434 -12.6378 5.56201 0 0 -110.82 PRESSURE: 141100 -11248.8 -158.359 71.4055 -158.359 -12030.2 -56.1145 72.319 -48.9823 -13435.6 GPRESSURE: 141100 570.734 -99.2789 112.792 -274.097 186.559 -204.932 -29.4347 -264.382 -1169 PRESSAVG: 141100 715.48 -57.8782 160.632 -57.8782 383.143 -73.0315 163.176 -72.3841 -1165.92 GPRESSAVG: 141100 724.075 -62.313 152.624 -49.0957 380.25 -78.997 164.62 -67.9539 -1167.37 ENERGY: 141100 6341.1961 12271.4738 5074.0212 240.0712 -113680.9527 1327.7280 0.4736 0.0000 35155.4972 -53270.4917 308.0106 -88425.9889 -53084.0793 308.3215 -12238.2097 -137.2345 454300.6929 -22.4328 -21.0161 SMD 141200 -10.2502 -12.7483 5.19032 0 0 -85.0646 PRESSURE: 141200 -11002.6 -326.624 308.46 -326.624 -11332.9 341.732 307.222 351.294 -13771.3 GPRESSURE: 141200 1193.25 -247.434 159.198 -347.133 723.598 161.263 209.545 50.1534 -1241.08 PRESSAVG: 141200 727.859 -41.4076 165.096 -41.4076 493.422 -76.8138 166.703 -67.4239 -1191.91 GPRESSAVG: 141200 718.347 -40.2539 169.637 -43.4655 497.726 -81.3808 163.971 -72.5445 -1182.14 ENERGY: 141200 6316.6897 12216.8933 5053.4190 229.6645 -113277.5432 1157.8095 0.4356 0.0000 35051.7865 -53250.8452 307.1020 -88302.6317 -53065.3602 308.0982 -12035.5802 225.2544 455166.7910 9.7907 11.3127 SMD 141300 -10.1629 -12.9129 5.28256 0 0 -91.543 PRESSURE: 141300 -11928.2 89.625 520.44 89.625 -11326.4 -176.521 519.736 -169.087 -13089.7 GPRESSURE: 141300 535.539 -255.34 227.374 -277.045 906.99 -91.1808 198.964 -146.001 -995.525 PRESSAVG: 141300 553.199 -134.405 154.595 -134.405 519.115 -10.9504 152.378 -1.02221 -1113.25 GPRESSAVG: 141300 563.881 -141.878 151.373 -138.567 513.975 -7.97918 144.779 2.73875 -1117.23 ENERGY: 141300 6335.5968 12255.4108 5031.6146 251.8519 -113362.7609 1197.6991 0.5581 0.0000 35005.8108 -53284.2188 306.6991 -88290.0296 -53091.2667 308.3173 -12114.7731 149.0013 455361.5530 -13.6448 -13.1252 SMD 141400 -10.7243 -12.8542 5.70318 0 0 -120.837 PRESSURE: 141400 -12205.6 155.221 152.958 155.221 -11959.7 -125.968 152.082 -119.353 -12634.3 GPRESSURE: 141400 196.113 -133.287 -75.411 -187.956 372.599 -177.637 37.7917 -184.861 -686.81 PRESSAVG: 141400 563.984 -67.0472 211.337 -67.0472 511.252 -79.3893 211.986 -72.8697 -1051.31 GPRESSAVG: 141400 563.769 -68.6165 213.418 -65.3265 507.184 -79.1172 223.309 -74.8188 -1057.68 ENERGY: 141400 6379.0123 12053.2786 5092.0273 237.2826 -113455.2539 1385.7001 0.2008 0.0000 35042.3382 -53265.4140 307.0192 -88307.7522 -53087.2386 307.9068 -12266.5366 -39.3660 456008.8923 7.9744 4.4251 SMD 141500 -11.2268 -12.8934 5.50318 0 0 -107.01 PRESSURE: 141500 -12384.3 -107.242 -89.9554 -107.242 -11482.9 27.0951 -87.8225 38.2575 -13542.1 GPRESSURE: 141500 181.51 -136.03 -92.1852 -31.6617 393.579 -23.5322 -156.196 -74.5687 -1461.52 PRESSAVG: 141500 541.259 -74.3496 151.721 -74.3496 686.006 -80.2629 153.542 -70.0404 -1257.7 GPRESSAVG: 141500 536.534 -67.3548 159.735 -69.8482 681.815 -82.58 157.382 -74.5563 -1256.33 ENERGY: 141500 6421.1949 12110.6688 4992.7329 263.8590 -113229.9640 1013.8257 0.5367 0.0000 35237.6731 -53189.4728 308.7306 -88427.1460 -53002.6723 307.3781 -12469.7795 -295.4772 457005.7213 -10.1454 -12.6591 SMD 141600 -10.6516 -12.9059 5.42154 0 0 -101.407 PRESSURE: 141600 -11936.2 -240.927 398.28 -240.927 -10898 -406.389 402.474 -403.412 -13165.3 GPRESSURE: 141600 416.306 -97.0545 277.542 -267.763 709.234 48.6184 94.3241 -71.5022 -1262.07 PRESSAVG: 141600 518.887 -109.894 101.889 -109.894 564.264 -93.4524 106.546 -90.2738 -1074.47 GPRESSAVG: 141600 519.795 -112.26 98.5579 -106.524 569.881 -90.0991 97.0861 -89.4115 -1069.74 ENERGY: 141600 6397.9910 12129.8482 5015.0077 235.1499 -113379.3076 1177.0832 0.3056 0.0000 35218.2266 -53205.6953 308.5602 -88423.9220 -53025.3244 308.2760 -11999.8347 -45.5112 456268.7038 2.8936 6.6446 SMD 141700 -9.76183 -13.1617 5.29521 0 0 -92.6995 PRESSURE: 141700 -12028.7 -139.687 239.417 -139.687 -11454.3 111.088 240.424 119.625 -13358 GPRESSURE: 141700 269.507 -15.8413 147.811 -1.60374 494.919 180.083 111.057 65.4011 -1259.03 PRESSAVG: 141700 611.817 -67.0254 219.846 -67.0254 588.772 -97.7756 223.229 -93.6587 -1208 GPRESSAVG: 141700 607.657 -54.534 222.52 -77.4595 593.348 -101.862 225.817 -83.9198 -1212.94 ENERGY: 141700 6385.1070 12211.6308 5014.1743 258.9065 -112980.2181 951.5807 0.4660 0.0000 34920.2408 -53238.1120 305.9494 -88158.3529 -53057.6464 307.6101 -12280.3215 -164.8689 456980.0093 -2.4699 -3.9768 SMD 141800 -9.93351 -12.6142 5.46933 0 0 -104.867 PRESSURE: 141800 -11872.3 -98.2377 237.219 -98.2377 -11656.2 122.208 240.048 135.614 -12930.8 GPRESSURE: 141800 696.859 51.9086 119.942 -70.7106 349.126 -112.242 177.193 -82.3173 -801.577 PRESSAVG: 141800 425.674 -45.5388 152.581 -45.5388 540.11 -34.3646 153.591 -20.7239 -1013.48 GPRESSAVG: 141800 431.788 -52.1526 148.57 -48.5947 536.052 -38.6803 153.866 -28.0375 -1010.5 ENERGY: 141800 6361.1281 12231.9892 5055.8361 247.3908 -113293.9014 1143.4188 0.7560 0.0000 35056.7731 -53196.6092 307.1456 -88253.3823 -53020.2055 307.6373 -12153.1041 81.4694 455724.2366 -15.9001 -14.2191 SMD 141900 -10.249 -12.1822 5.65967 0 0 -118.161 PRESSURE: 141900 -11523.3 -223.308 333.639 -223.308 -12024.8 260.293 341.242 268.359 -12733.2 GPRESSURE: 141900 747.866 -58.5356 171.07 -201.841 180.674 72.4863 74.6753 185.482 -729.343 PRESSAVG: 141900 532.768 64.3408 127.162 64.3408 477.917 -7.58523 133.939 5.53547 -995.986 GPRESSAVG: 141900 527.988 54.2444 123.814 69.9869 474.806 0.781888 141.052 1.36064 -994.768 ENERGY: 141900 6358.3798 12083.4351 5087.3394 247.2027 -113181.9149 1111.8993 1.0691 0.0000 35031.9960 -53260.5934 306.9286 -88292.5894 -53075.2071 308.0532 -12093.7660 66.3989 456556.6686 4.8997 2.6750 SMD 142000 -9.96227 -12.8013 5.69663 0 0 -120.799 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 142000 -12387.5 -35.3363 272.446 -35.3363 -11733.2 45.439 274.119 47.697 -13624.9 GPRESSURE: 142000 72.5722 -151.597 103.283 -48.7309 570.773 -114.707 215.501 174.873 -1393.28 PRESSAVG: 142000 465.432 -121.874 123.291 -121.874 411.706 23.3463 128.101 25.3677 -878.552 GPRESSAVG: 142000 478.828 -124.175 120.331 -120.846 415.114 29.3904 130.979 23.2918 -880.062 TIMING: 142000 CPU: 3295.52, 0.023125/step Wall: 3295.52, 0.023125/step, 37.6295 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 142000 6365.0388 12193.8449 5030.0208 259.5757 -113156.8933 982.9998 0.2820 0.0000 35028.8768 -53296.2545 306.9012 -88325.1313 -53110.9736 307.7630 -12581.8552 -249.9767 456913.1032 -0.4716 4.6264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES SMD 142100 -9.93783 -13.6622 5.78394 0 0 -126.934 PRESSURE: 142100 -11628 -271.813 186.332 -271.813 -11183.3 -40.8339 186.721 -43.3149 -13165.8 GPRESSURE: 142100 919.065 -255.708 129.496 -182.391 1023.66 -74.1976 246.019 -8.16662 -962.495 PRESSAVG: 142100 467.879 -131.497 136.378 -131.497 589.334 8.55925 137.474 10.1694 -1015.32 GPRESSAVG: 142100 459.749 -121.274 149.746 -143.85 582.229 13.9807 130.791 17.9156 -1011.14 ENERGY: 142100 6345.3498 12161.5335 5000.0160 270.3561 -113448.7579 1388.4356 0.2443 0.0000 35059.0285 -53223.7941 307.1654 -88282.8227 -53044.2071 307.8841 -11992.3807 326.7433 455167.8349 13.9657 10.2789 SMD 142200 -10.301 -13.9194 5.5216 0 0 -108.776 PRESSURE: 142200 -11745.5 -114.942 15.3318 -114.942 -11170.9 49.4441 13.9728 50.3295 -12966.5 GPRESSURE: 142200 556.655 -66.5491 265.126 -117.152 882.215 71.5806 220.864 -67.7932 -1126.53 PRESSAVG: 142200 427.116 -143.63 42.9617 -143.63 514.837 17.3398 42.7549 15.7153 -915.006 GPRESSAVG: 142200 423.831 -141.632 42.5727 -138.716 521.415 13.3044 48.5378 -1.70147 -924.596 ENERGY: 142200 6349.2914 12078.5418 5091.7455 241.8700 -113051.5149 1104.0907 0.3455 0.0000 34923.7303 -53261.8998 305.9800 -88185.6301 -53082.0674 307.4341 -11960.9638 104.1147 455653.0901 8.9826 6.8833 SMD 142300 -10.3731 -13.4477 5.00956 0 0 -73.2699 PRESSURE: 142300 -12477.1 -12.3776 -72.6633 -12.3776 -11901.6 -138.979 -68.5827 -138.629 -13050.8 GPRESSURE: 142300 150.284 -6.58242 149.216 -123.971 315.208 -38.4936 32.0579 108.29 -1033.88 PRESSAVG: 142300 508.539 -122.683 41.6941 -122.683 527.857 -40.7029 41.2021 -36.607 -1027.69 GPRESSAVG: 142300 510.519 -129.924 46.8906 -103.385 531.001 -48.9015 33.2987 -16.66 -1026.94 ENERGY: 142300 6337.6111 12110.3506 5084.8837 228.0048 -113118.5602 897.6285 0.2872 0.0000 35235.0992 -53224.6953 308.7080 -88459.7945 -53040.2583 307.6866 -12476.4918 -189.4645 456066.3241 2.9012 4.8588 SMD 142400 -10.6034 -14.0412 4.95743 0 0 -69.7174 PRESSURE: 142400 -11687.5 -299.585 -275.6 -299.585 -12050.5 -37.1549 -276.507 -38.3964 -13090.7 GPRESSURE: 142400 617.198 -161.438 -38.2678 -296.376 246.979 -54.87 -33.19 -35.3252 -1062.39 PRESSAVG: 142400 473.103 -116.496 67.1289 -116.496 528.413 37.5723 69.9788 35.5144 -1014.48 GPRESSAVG: 142400 468.384 -109.103 55.8272 -129.68 527 39.5045 65.5355 28.1463 -1012.25 ENERGY: 142400 6416.6088 12202.9543 5047.3841 247.3983 -113501.7218 1085.3205 0.1937 0.0000 35312.0499 -53189.8123 309.3822 -88501.8622 -53004.0506 308.0085 -12276.2403 -66.0700 455392.8538 -4.3214 -5.6226 SMD 142500 -10.8136 -14.0901 5.16346 0 0 -84.1017 PRESSURE: 142500 -11662.3 174.465 -267.437 174.465 -11832.4 122.646 -272.928 133.757 -12842.5 GPRESSURE: 142500 603.966 79.3842 -121.464 95.9351 370.803 188.374 -82.9017 96.0677 -980.139 PRESSAVG: 142500 592.614 -3.49444 9.29705 -3.49444 428.22 17.5076 7.63453 23.2683 -1014.48 GPRESSAVG: 142500 598.63 -17.0952 12.7253 -4.22271 423.243 15.1385 16.7268 14.794 -1014.13 ENERGY: 142500 6381.5021 12169.8652 5083.2552 254.2999 -113460.3358 1182.7469 0.6842 0.0000 35292.6573 -53095.3251 309.2123 -88387.9824 -52914.1499 309.0471 -12112.3965 -1.7902 455105.1764 2.1178 2.5802 SMD 142600 -10.7795 -13.5802 5.5162 0 0 -108.679 PRESSURE: 142600 -12187.9 2.84664 57.7276 2.84664 -11715.8 331.58 57.9203 346.184 -13456.9 GPRESSURE: 142600 -78.2677 -13.3438 260.802 -213.826 316.915 204.968 257.423 281.566 -1264.84 PRESSAVG: 142600 599.645 -75.2497 3.26956 -75.2497 496.72 81.4799 -2.81184 95.1167 -1012.5 GPRESSAVG: 142600 601.461 -67.7987 9.53214 -72.6131 501.827 67.6014 -8.33946 105.282 -1013.04 ENERGY: 142600 6448.4722 12056.2308 5065.0017 233.2269 -113173.5496 1026.8671 1.4222 0.0000 35327.7989 -53014.5298 309.5202 -88342.3287 -52822.2985 308.9816 -12453.5180 -342.0638 456602.3346 27.9556 30.0837 SMD 142700 -11.1197 -13.5748 5.56704 0 0 -112.281 PRESSURE: 142700 -11330.7 208.81 85.011 208.81 -10891.7 41.7064 78.2525 49.3064 -12696.7 GPRESSURE: 142700 747.274 169.22 119.41 55.1105 851.312 -86.1993 15.1018 -79.1752 -524.315 PRESSAVG: 142700 565.026 -77.0411 10.2449 -77.0411 445.5 -23.106 9.98355 -11.8048 -1030.8 GPRESSAVG: 142700 563.203 -74.1204 9.77349 -72.2093 445.983 -10.258 11.9718 -18.462 -1027.26 ENERGY: 142700 6402.5659 12101.6315 5079.8001 247.0045 -113491.9463 1414.2525 0.5056 0.0000 35238.5986 -53007.5876 308.7387 -88246.1862 -52827.2522 308.5246 -11639.7110 358.0903 456013.2995 -6.7573 -6.0260 SMD 142800 -11.1098 -14.2132 5.65546 0 0 -118.494 PRESSURE: 142800 -11506.7 39.6763 -123.802 39.6763 -11060.6 -58.1513 -133.627 -57.6598 -12754.9 GPRESSURE: 142800 685.43 49.2882 36.9424 91.2114 723.44 35.9503 121.15 -122.598 -737.72 PRESSAVG: 142800 630.021 -54.6183 44.5505 -54.6183 508.788 -68.0403 38.9627 -62.6729 -1065.77 GPRESSAVG: 142800 623.674 -56.4404 34.5529 -50.7215 509.243 -57.4506 49.0534 -54.631 -1066.8 ENERGY: 142800 6312.2735 12199.5855 5036.9294 242.5882 -113147.3677 1067.0054 0.4478 0.0000 35323.6807 -52964.8572 309.4841 -88288.5379 -52785.0289 309.0542 -11774.0717 223.7165 455939.2510 24.3476 22.0394 SMD 142900 -11.2124 -14.16 5.69033 0 0 -120.986 PRESSURE: 142900 -11723 -32.7503 264.874 -32.7503 -12075.1 -186.128 261.024 -179.275 -13276.7 GPRESSURE: 142900 424.849 -131.371 227.79 -82.993 328.308 -36.4114 108.901 -43.831 -1160.22 PRESSAVG: 142900 535.797 -100.373 61.9146 -100.373 484.466 -36.0762 55.5153 -33.2911 -1044.47 GPRESSAVG: 142900 550.184 -90.8218 65.8185 -110.497 487.287 -40.2563 40.6226 -34.1191 -1035.35 ENERGY: 142900 6430.9857 12164.7300 5071.2861 254.3887 -113316.5484 1269.5994 0.1673 0.0000 35180.6759 -52944.7154 308.2312 -88125.3912 -52763.6332 309.7788 -12358.2764 -135.6890 455135.6495 -8.0697 0.7070 SMD 143000 -10.8425 -14.234 5.37067 0 0 -98.8456 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 143000 -11560.2 -166.696 215.556 -166.696 -11110.7 -259.402 208.564 -257.154 -13316.6 GPRESSURE: 143000 657.264 -6.33914 237.392 -94.6753 903.681 -105.282 27.592 -21.232 -1119.12 PRESSAVG: 143000 489.06 -80.5761 31.2572 -80.5761 481.297 -41.8315 28.47 -36.1976 -921.731 GPRESSAVG: 143000 481.271 -92.8957 12.0066 -68.5933 480.342 -50.1597 34.2131 -25.1529 -930.838 TIMING: 143000 CPU: 3318.65, 0.0231324/step Wall: 3318.65, 0.0231324/step, 37.6351 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 143000 6362.5332 12191.4849 5058.2015 257.9270 -113229.3314 1187.8161 0.6958 0.0000 35180.2919 -52990.3809 308.2278 -88170.6728 -52798.2718 308.3724 -11995.8368 147.2759 456230.8166 16.2087 10.2584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES SMD 143100 -10.5215 -13.6147 4.9899 0 0 -72.4595 PRESSURE: 143100 -12214.9 -549.385 -152.791 -549.385 -11929.5 167.567 -157.874 161.646 -13659.4 GPRESSURE: 143100 514.29 -333.65 78.5301 -116.013 557.53 118.549 -206.588 153.239 -1169.16 PRESSAVG: 143100 555.578 -131.759 13.5415 -131.759 560.407 78.0384 7.13439 79.1487 -1071.32 GPRESSAVG: 143100 556.671 -117.286 31.6879 -142.982 561.061 75.2173 9.22278 69.6366 -1067.66 ENERGY: 143100 6486.1969 12230.9880 5000.3993 238.7869 -113344.6966 1290.7435 0.4576 0.0000 35134.7890 -52962.3354 307.8292 -88097.1244 -52780.1884 309.3510 -12601.2512 -32.4450 455203.9754 14.8903 16.6896 SMD 143200 -10.371 -13.2046 5.59086 0 0 -114.283 PRESSURE: 143200 -11645.4 -479.299 95.6974 -479.299 -11405.8 330.594 89.5343 323.488 -12961.7 GPRESSURE: 143200 619.053 -169.566 170.031 -247.572 748.22 289.179 -28.4514 109.855 -866.221 PRESSAVG: 143200 493.434 -59.9082 60.0074 -59.9082 549.192 70.6696 54.6522 64.5024 -1060.93 GPRESSAVG: 143200 494.701 -71.4896 49.7401 -62.2919 545.088 78.4471 57.3139 55.4928 -1061.13 ENERGY: 143200 6330.4227 12171.8120 5072.6799 256.0790 -113144.3320 1199.9426 0.5537 0.0000 35043.8285 -53069.0135 307.0322 -88112.8420 -52892.6019 308.7233 -12004.2823 167.0174 455486.0291 -6.1023 -7.1134 SMD 143300 -10.3545 -13.1199 5.44254 0 0 -104.048 PRESSURE: 143300 -11056.3 63.9937 -134.805 63.9937 -11676.2 306.026 -135.615 296.755 -12673.5 GPRESSURE: 143300 786.503 147.593 -26.7683 65.725 811.512 -2.29693 -51.8585 98.8419 -689.049 PRESSAVG: 143300 469.831 -37.5921 25.2179 -37.5921 602.308 38.8677 20.3031 30.922 -1033.2 GPRESSAVG: 143300 454.992 -39.9582 34.0484 -31.2417 609.465 37.1403 14.8019 40.8464 -1031.38 ENERGY: 143300 6287.9492 12096.5706 5061.9194 239.3921 -113164.3025 1184.9993 0.5798 0.0000 35220.0478 -53072.8442 308.5762 -88292.8920 -52888.2073 308.4171 -11802.0026 302.9885 455217.7481 12.9794 11.0258 SMD 143400 -10.0978 -13.195 5.21794 0 0 -88.5119 PRESSURE: 143400 -11649 235.228 84.5595 235.228 -11821.9 158.786 85.8786 164.658 -13124.6 GPRESSURE: 143400 459.52 195.355 53.02 126.577 520.527 157.898 18.7095 274.327 -887.367 PRESSAVG: 143400 459.599 -29.0297 54.4132 -29.0297 620.088 28.7784 53.5417 30.3543 -1085.1 GPRESSAVG: 143400 466.417 -23.7644 45.6125 -35.0222 620.539 33.52 53.7721 32.3756 -1086.91 ENERGY: 143400 6321.2056 12143.8557 5085.7700 248.3341 -113492.8951 1316.3989 0.6396 0.0000 35295.8249 -53080.8664 309.2401 -88376.6912 -52896.5146 309.1496 -12198.5191 30.8936 455047.2692 -1.8053 0.0138 SMD 143500 -10.0751 -13.3034 5.11677 0 0 -81.5526 PRESSURE: 143500 -11435.7 -330.512 226.42 -330.512 -10761 160.439 232.691 177.525 -13400.6 GPRESSURE: 143500 729.064 -203.839 176.42 -442.36 1165.86 9.64561 6.07737 -33.3458 -1388.63 PRESSAVG: 143500 530.538 -78.7655 73.89 -78.7655 630.457 129.955 79.7797 141.307 -1105.35 GPRESSAVG: 143500 535.9 -80.6602 82.4963 -81.6039 621.645 127.723 74.1131 135.211 -1105.26 ENERGY: 143500 6325.7842 12223.4997 4997.2984 239.8787 -113418.3036 1338.3055 1.5680 0.0000 35143.0203 -53148.9487 307.9013 -88291.9690 -52962.9693 308.7233 -11865.7565 168.7640 455243.6802 18.5469 17.4269 SMD 143600 -10.4164 -12.9939 5.38748 0 0 -100.43 PRESSURE: 143600 -11250.4 -123.632 431.828 -123.632 -11738.4 -130.197 436.476 -116.52 -13446.8 GPRESSURE: 143600 864.453 -33.1676 140.478 -23.4214 268.005 -487.148 214.906 -277.799 -1299.81 PRESSAVG: 143600 649.477 -21.9662 81.5245 -21.9662 488.605 29.5303 90.3815 43.772 -1124.21 GPRESSAVG: 143600 654.4 -13.2471 74.7272 -21.2744 484.732 21.9476 93.1575 42.3407 -1129 ENERGY: 143600 6336.0379 12159.2114 5069.4009 221.2876 -113411.6424 1244.3773 1.7823 0.0000 35256.3227 -53123.2224 308.8940 -88379.5451 -52935.8880 308.2785 -12145.2016 -55.7833 455057.1204 4.6223 3.3761 SMD 143700 -10.2293 -12.867 5.25138 0 0 -91.0439 PRESSURE: 143700 -11775.1 -158.498 18.7887 -158.498 -11448.6 237.447 23.9171 244.451 -13397.8 GPRESSURE: 143700 558.001 54.3239 105.408 -41.4338 610.95 20.0322 41.2001 -2.45605 -1630.4 PRESSAVG: 143700 640.296 -99.2673 110.81 -99.2673 437.702 16.7751 116.224 27.6609 -1169.45 GPRESSAVG: 143700 642.295 -99.546 120.526 -85.3045 443.026 17.6397 118.506 31.5455 -1173.21 ENERGY: 143700 6367.7042 12278.3139 5089.4452 244.7409 -113324.5347 1071.3807 1.2614 0.0000 35203.4312 -53068.2572 308.4306 -88271.6884 -52878.1183 308.2816 -12207.1830 -153.8174 455018.5539 -30.4846 -29.2951 SMD 143800 -10.257 -13.034 5.08704 0 0 -79.6955 PRESSURE: 143800 -11460.5 -229.066 167.692 -229.066 -11878.6 -92.6466 169.257 -78.9595 -13205.6 GPRESSURE: 143800 1062.58 -130.634 291.216 52.0621 594.388 -65.3588 211.173 -128.882 -1315.51 PRESSAVG: 143800 624.94 -135.154 76.2082 -135.154 487.424 -33.8576 80.9125 -24.7992 -1050.94 GPRESSAVG: 143800 619.509 -139.591 83.4828 -142.783 492.676 -21.3049 88.8282 -33.7072 -1043.08 ENERGY: 143800 6402.1200 12076.7995 5086.5517 256.5455 -113294.1625 1195.0377 0.7955 0.0000 35162.8046 -53113.5078 308.0746 -88276.3124 -52934.6377 309.1701 -12181.5827 113.8212 454276.4658 20.4759 23.0359 SMD 143900 -10.4334 -13.1067 5.17441 0 0 -85.835 PRESSURE: 143900 -11474.8 -114.599 180.28 -114.599 -11788.8 140.268 185.902 148.275 -12559.7 GPRESSURE: 143900 532.883 6.79757 245.322 -12.3582 690.265 -116.276 262.434 -120.701 -679.506 PRESSAVG: 143900 511.719 -2.94108 18.7466 -2.94108 492.667 50.131 21.5926 59.9243 -957.279 GPRESSAVG: 143900 508.326 -5.9387 11.3833 -4.51588 485.124 50.9673 22.9247 58.3977 -952.441 ENERGY: 143900 6396.2916 12250.0593 5100.6900 252.9958 -113720.6341 1340.9654 1.0328 0.0000 35294.5314 -53084.0677 309.2287 -88378.5991 -52907.3001 309.0726 -11941.1208 181.2142 454406.6102 15.7025 13.6697 SMD 144000 -10.6926 -13.1816 5.35053 0 0 -98.1413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 144000 -11409.5 106.846 -143.697 106.846 -11410.8 150.1 -136.144 154.591 -12357.1 GPRESSURE: 144000 887.947 48.2686 -62.6538 -9.87517 915.289 -147.357 170.937 11.5948 -428.859 PRESSAVG: 144000 452.061 -36.0138 70.9057 -36.0138 476.561 92.375 80.4458 101.862 -983.257 GPRESSAVG: 144000 454.041 -44.6374 70.5156 -31.9195 483.677 92.0789 73.9814 112.245 -987.949 TIMING: 144000 CPU: 3341.69, 0.0230419/step Wall: 3341.69, 0.0230419/step, 37.4815 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144000 6278.2892 12285.7257 5031.6347 227.0056 -113494.7939 1343.5413 0.9773 0.0000 35214.0849 -53113.5353 308.5239 -88327.6202 -52933.0592 309.3825 -11725.8378 458.1253 455698.1288 -18.2120 -16.7437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES SMD 144100 -10.6486 -13.2122 5.76701 0 0 -127.147 PRESSURE: 144100 -12469.8 -116.679 -200.166 -116.679 -12237.5 -109.538 -196.651 -101.193 -13597.8 GPRESSURE: 144100 -139.018 -106.702 -16.6458 -34.3553 24.7378 -143.456 -1.32451 -171.186 -1633.16 PRESSAVG: 144100 528.112 -71.6813 69.7801 -71.6813 556.848 127.186 73.7362 132.329 -966.344 GPRESSAVG: 144100 533.842 -51.2369 68.3838 -77.0736 554.033 109.813 79.5173 140.688 -960.649 ENERGY: 144100 6431.1947 12255.3994 5108.4117 246.1885 -113160.1634 947.2890 0.6115 0.0000 35095.6683 -53075.4002 307.4864 -88171.0686 -52896.0885 309.7035 -12768.3789 -582.4793 455917.3207 39.5387 42.4087 SMD 144200 -10.6853 -12.9853 5.59409 0 0 -115.202 PRESSURE: 144200 -11344.4 185.299 222.593 185.299 -11859.6 -33.1324 227.866 -36.6265 -12865.3 GPRESSURE: 144200 814.969 30.3906 133.248 85.3183 536.702 -143.488 234.511 -192.047 -779.19 PRESSAVG: 144200 546.205 -75.1322 30.9775 -75.1322 481.471 37.9794 34.996 39.5441 -1019.89 GPRESSAVG: 144200 540.102 -81.5666 37.5716 -76.9137 484.336 39.7499 26.0975 29.6653 -1018.95 ENERGY: 144200 6367.3534 12249.6354 5069.0248 259.0655 -113348.8580 1133.9305 0.6832 0.0000 35243.9668 -53025.1983 308.7857 -88269.1650 -52843.0144 309.1143 -12023.1098 190.8271 454233.7441 2.5962 1.8309 LDB: ============= START OF LOAD BALANCING ============== 3390.74 LDB: ============== END OF LOAD BALANCING =============== 3390.74 SMD 144300 -10.5838 -12.8838 5.70655 0 0 -123.086 PRESSURE: 144300 -11212.9 59.4059 219.831 59.4059 -11532.5 -41.5271 225.071 -39.279 -12951.4 GPRESSURE: 144300 980.859 -42.3333 113.193 -231.486 729.613 -99.2345 236.732 -208.098 -991.835 PRESSAVG: 144300 495.244 -123.163 146.165 -123.163 465.548 28.6635 150.702 25.3399 -957.066 GPRESSAVG: 144300 493.853 -111.334 132.024 -128.661 465.437 40.0177 151.26 21.747 -967.516 ENERGY: 144300 6285.2562 12255.2464 5072.7204 250.4435 -113257.5576 1076.7207 0.5943 0.0000 35294.1806 -53022.3955 309.2257 -88316.5761 -52832.8477 308.7668 -11898.9645 239.5456 454813.3370 1.2417 -2.7421 LDB: ============= START OF LOAD BALANCING ============== 3393.07 LDB: TIME 3393.07 LOAD: AVG 1.53446 MAX 1.57444 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25511 LDB: TIME 3393.07 LOAD: AVG 1.53446 MAX 1.57444 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25511 LDB: ============== END OF LOAD BALANCING =============== 3393.07 SMD 144400 -10.0778 -13.1631 5.62751 0 0 -117.663 PRESSURE: 144400 -12030 11.2543 44.3738 11.2543 -11787.4 30.2831 53.8699 42.364 -13547.9 GPRESSURE: 144400 453.77 -126.084 22.7948 40.3068 543.399 98.0228 109.947 213.07 -1331.69 PRESSAVG: 144400 643.469 -123.41 19.1888 -123.41 377.53 85.2365 26.9537 91.6249 -1049.13 GPRESSAVG: 144400 645.691 -130.388 26.6141 -100.962 383.397 78.7327 25.894 110.327 -1041.66 ENERGY: 144400 6412.6333 12210.6023 5026.3565 247.3843 -113198.9336 971.7216 1.0039 0.0000 35390.9797 -52938.2520 310.0738 -88329.2317 -52753.1513 310.0353 -12455.0694 -111.5084 454128.1224 -9.3772 -4.1925 SMD 144500 -9.94496 -13.3329 5.22448 0 0 -89.7306 PRESSURE: 144500 -12152.3 43.964 -121.994 43.964 -12239 441.038 -107.826 454.386 -13209.6 GPRESSURE: 144500 320.888 -24.8843 -57.2044 -69.039 330.822 220.027 207.999 317.251 -1153.85 PRESSAVG: 144500 502.876 -48.682 80.5126 -48.682 454.567 145.691 91.5664 160.491 -984.022 GPRESSAVG: 144500 507.818 -49.0991 81.398 -58.0529 450.586 148.471 105.25 152.861 -982.408 ENERGY: 144500 6490.9284 12228.1598 5060.2085 253.2348 -112996.7635 857.0564 1.3890 0.0000 35107.1372 -52998.6494 307.5869 -88105.7866 -52816.7427 309.5407 -12533.6418 -167.3784 454449.4831 -8.8594 -8.0013 SMD 144600 -10.6274 -13.0427 5.63903 0 0 -118.603 PRESSURE: 144600 -11915.5 15.1638 284.645 15.1638 -12052.9 486.937 293.314 493.199 -13107.7 GPRESSURE: 144600 595.05 -40.6051 229.878 13.9257 573.23 230.967 352.253 286.991 -834.828 PRESSAVG: 144600 718.008 -94.2019 65.3182 -94.2019 415.224 229.924 75.563 238.425 -1071.69 GPRESSAVG: 144600 714.616 -100.99 71.5228 -80.881 412.324 225.859 70.8745 220.077 -1081.37 ENERGY: 144600 6359.7826 12285.9474 5032.9183 260.9278 -113452.3580 1202.1708 0.8655 0.0000 35347.7711 -52961.9745 309.6952 -88309.7456 -52779.1972 309.7642 -12358.6947 111.1505 454433.4707 20.5131 15.1895 SMD 144700 -10.7307 -12.8809 5.54452 0 0 -112.106 PRESSURE: 144700 -12350.5 -604.533 336.378 -604.533 -11580.3 434.998 349.704 446.169 -13560.3 GPRESSURE: 144700 170.222 -235.324 278.009 -361.83 603.568 540.753 387.675 250.973 -1199.8 PRESSAVG: 144700 666.367 -75.8902 4.76985 -75.8902 541.441 181.057 16.0489 189.515 -1258.79 GPRESSAVG: 144700 661.081 -69.6477 -8.87999 -81.5937 544.832 182.316 8.31291 201.219 -1254.6 ENERGY: 144700 6308.8964 12105.9862 5022.7276 253.8345 -112939.9156 991.7546 1.4063 0.0000 35279.9338 -52975.3764 309.1008 -88255.3101 -52790.5721 309.6880 -12497.0303 -142.0032 454960.5179 -16.9939 -16.2298 SMD 144800 -10.7089 -12.9635 5.47495 0 0 -107.342 PRESSURE: 144800 -11734.4 -443.058 -45.1727 -443.058 -11424.3 387.787 -37.674 393.166 -13433.7 GPRESSURE: 144800 687.553 -145.042 -1.1036 -349.837 756.788 366.17 49.093 258.932 -1160.64 PRESSAVG: 144800 578.463 -103.638 38.137 -103.638 556.481 188.139 49.1319 194.904 -1153.93 GPRESSAVG: 144800 584.866 -101.295 46.2779 -110.675 556.298 188.389 53.9764 192.296 -1158.71 ENERGY: 144800 6322.0724 12206.7663 5082.5834 242.2777 -113295.2868 1069.4155 0.9728 0.0000 35375.7203 -52995.4784 309.9401 -88371.1987 -52807.1816 309.6836 -12197.4557 94.5685 454130.3538 -6.3294 -5.8474 SMD 144900 -10.7349 -12.9139 5.28472 0 0 -94.1944 PRESSURE: 144900 -11375.5 -111.239 230.015 -111.239 -11545 159.244 241.772 165.658 -13096.9 GPRESSURE: 144900 694.401 -13.9893 194.848 33.7289 722.431 165.124 252.687 128.861 -991.044 PRESSAVG: 144900 633.34 -16.017 -37.961 -16.017 575.549 109.475 -27.5336 112.698 -1114.49 GPRESSAVG: 144900 625.084 -22.7818 -41.3692 -20.95 571.748 110.1 -27.2709 109.337 -1110.2 ENERGY: 144900 6405.1330 12222.2092 5102.4125 234.7273 -113265.0005 1259.5749 0.8410 0.0000 35102.1581 -52937.9445 307.5433 -88040.1026 -52753.9708 309.0645 -12005.7709 141.9294 455197.2701 31.4662 28.8787 SMD 145000 -10.7922 -12.863 5.35491 0 0 -99.1404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 145000 -11536.7 -262.373 -28.2372 -262.373 -11792.6 147.099 -25.7167 163.933 -12891.9 GPRESSURE: 145000 611.973 -7.61098 -110.697 -46.2241 466.464 212.607 -106.943 134.022 -946.216 PRESSAVG: 145000 480.047 -57.2219 103.914 -57.2219 556.149 107.304 110.953 120.063 -1180.8 GPRESSAVG: 145000 479.516 -72.1216 105.083 -48.6799 559.128 111.464 100.645 121.452 -1180.15 TIMING: 145000 CPU: 3364.86, 0.0231652/step Wall: 3364.86, 0.0231652/step, 37.6756 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 145000 6398.7527 12328.0883 5086.9717 242.6329 -113553.2294 1384.0073 1.0508 0.0000 35188.3536 -52923.3721 308.2985 -88111.7257 -52740.9698 309.9413 -12073.7346 44.0736 454712.5634 -48.2005 -47.1700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES SMD 145100 -10.5758 -13.3919 5.65327 0 0 -119.94 PRESSURE: 145100 -11452 -46.859 303.385 -46.859 -11623.1 9.74783 306.51 21.5646 -13125.3 GPRESSURE: 145100 688.741 -114.257 49.3881 -63.1263 584.48 -41.4067 247.132 -55.3315 -1056.22 PRESSAVG: 145100 579.484 -52.5781 93.6828 -52.5781 698.839 100.932 97.4154 117.349 -1199.2 GPRESSAVG: 145100 589.01 -35.7123 91.9435 -52.3269 696.811 98.0762 105.631 125.837 -1207.15 ENERGY: 145100 6331.1289 12265.0156 5090.5252 251.6074 -113390.5862 1210.1562 1.0051 0.0000 35253.4805 -52987.6672 308.8691 -88241.1477 -52805.7510 309.0125 -12066.7929 72.3353 455806.7034 26.3737 26.2224 SMD 145200 -10.4949 -13.245 5.60448 0 0 -116.619 PRESSURE: 145200 -11494.8 -70.4728 -20.8204 -70.4728 -11753.9 168.674 -15.3526 188.142 -13549.7 GPRESSURE: 145200 687.157 39.3671 -27.5483 115.348 395.1 236.455 15.88 -27.9114 -1063.65 PRESSAVG: 145200 645.712 27.4658 79.1735 27.4658 491.76 21.9542 83.1847 37.9924 -1159.1 GPRESSAVG: 145200 646.073 15.0571 78.8199 22.8427 493.64 10.6468 92.4104 38.8808 -1157.27 ENERGY: 145200 6340.1385 12240.2268 5076.5351 257.9599 -113298.3584 1090.5691 1.4011 0.0000 35323.5918 -52967.9360 309.4833 -88291.5278 -52782.9302 309.1617 -12266.1194 6.2034 455303.4840 -7.2089 -5.8509 SMD 145300 -10.5094 -13.0082 5.5001 0 0 -109.436 PRESSURE: 145300 -11392.2 144.451 200.33 144.451 -11580.1 146.92 209.011 166.211 -13443.4 GPRESSURE: 145300 987.938 159.521 328.179 5.26247 509.472 -50.2176 350.648 124.852 -1082.58 PRESSAVG: 145300 618.4 -17.4201 111.044 -17.4201 610.059 66.9481 118.674 87.2556 -1191.61 GPRESSAVG: 145300 614.965 -6.21787 118.674 -17.0248 605.98 85.8092 114.411 72.6663 -1186.7 ENERGY: 145300 6386.3010 12080.0510 5142.8420 258.1742 -113428.9941 1167.2857 1.5714 0.0000 35455.6282 -52937.1405 310.6402 -88392.7688 -52753.7182 310.1015 -12138.5386 138.2777 454048.0486 12.2824 11.4158 SMD 145400 -10.5536 -13.0914 5.50195 0 0 -109.634 PRESSURE: 145400 -11037 298.087 -117.281 298.087 -11894 217.464 -112.503 244.803 -13823.4 GPRESSURE: 145400 823.054 9.02156 24.9369 21.2237 247.391 10.4074 -29.3652 120.893 -1597.03 PRESSAVG: 145400 728.314 118.543 79.8765 118.543 527.079 59.1193 87.5913 83.3804 -1211.78 GPRESSAVG: 145400 725.919 122.658 70.6032 110.8 522.472 53.7447 85.3198 94.9286 -1218.12 ENERGY: 145400 6342.3796 12211.0268 5082.5526 253.1379 -113023.4838 1058.4345 2.2073 0.0000 35135.7909 -52937.9543 307.8379 -88073.7451 -52748.0179 309.3132 -12251.4621 -175.5294 455210.7918 14.5370 10.0887 SMD 145500 -10.6168 -13.1329 5.14676 0 0 -85.0256 PRESSURE: 145500 -11367 284.118 111.9 284.118 -11012.8 -72.4756 111.141 -39.708 -12722.2 GPRESSURE: 145500 838.873 88.3588 81.6763 -141.192 1045.17 34.9706 -12.0108 -47.2311 -587.832 PRESSAVG: 145500 592.367 -36.9115 76.5207 -36.9115 584.65 -41.4501 80.3895 -14.2041 -1237.82 GPRESSAVG: 145500 595.705 -45.3205 78.2764 -30.6269 591.092 -51.5768 73.095 -10.1833 -1231.37 ENERGY: 145500 6416.1629 12269.7678 5115.5119 238.8776 -113550.3978 1386.0610 2.2435 0.0000 35351.3679 -52770.4052 309.7267 -88121.7731 -52586.4984 309.8886 -11700.6785 432.0714 454710.2411 -20.2668 -14.8560 SMD 145600 -10.5578 -13.31 5.117 0 0 -83.0277 PRESSURE: 145600 -11549.8 -190.445 235.817 -190.445 -11473.7 -138.734 232.673 -110.398 -13582.1 GPRESSURE: 145600 312.162 -146.673 214.248 -207.033 402.748 6.47053 131.431 120.466 -1365.28 PRESSAVG: 145600 770.387 -64.3413 2.49816 -64.3413 511.118 -25.3208 1.16499 5.68259 -1251.14 GPRESSAVG: 145600 767.009 -58.8654 9.05961 -75.4598 512.064 -19.6419 1.71795 11.8058 -1258.28 ENERGY: 145600 6416.4224 12347.7517 5036.7217 244.4595 -113232.7588 1089.9110 1.6632 0.0000 35285.7376 -52810.0917 309.1517 -88095.8293 -52628.8343 310.1696 -12201.8752 -216.7883 456146.6418 10.1219 6.9309 SMD 145700 -10.1174 -13.1237 5.0957 0 0 -81.6173 PRESSURE: 145700 -12168.2 538.799 138.502 538.799 -12156 -210.968 136.689 -184.443 -13442.4 GPRESSURE: 145700 -146.902 296.061 164.542 306.039 -8.96512 -100.66 237.949 36.0596 -1340.89 PRESSAVG: 145700 631.14 4.11959 64.3188 4.11959 497.408 -69.2834 60.9984 -43.0834 -1039.42 GPRESSAVG: 145700 631.274 -2.22668 61.1102 14.7452 495.934 -64.9255 71.989 -54.969 -1040.29 ENERGY: 145700 6396.7988 12294.0775 5108.6388 249.6195 -113095.2622 874.3867 1.5704 0.0000 35330.5092 -52839.6612 309.5439 -88170.1704 -52651.2362 310.1318 -12588.8798 -498.9186 456717.8468 29.7100 28.9743 SMD 145800 -9.96047 -12.8433 4.96022 0 0 -72.2733 PRESSURE: 145800 -11051 389.251 13.2503 389.251 -11777.3 72.3182 7.8504 93.1195 -12849.1 GPRESSURE: 145800 1055.15 -142.998 236.935 -89.0478 285.469 -11.672 124.395 16.6078 -998.77 PRESSAVG: 145800 651.96 38.0015 45.3317 38.0015 402.911 -55.0271 40.0725 -33.2314 -1098.49 GPRESSAVG: 145800 653.514 33.6774 39.2547 35.6232 404.056 -56.7814 36.3461 -39.1785 -1096.72 ENERGY: 145800 6421.3247 12284.6535 5098.4196 248.0979 -113381.1520 1110.6354 1.2013 0.0000 35288.9880 -52927.8317 309.1802 -88216.8196 -52743.1156 308.9896 -11892.4700 113.9502 455947.0903 -14.5390 -13.0492 SMD 145900 -10.2817 -12.7556 5.26537 0 0 -93.5443 PRESSURE: 145900 -11328.4 437.794 -387.82 437.794 -12134.4 -150.674 -391.092 -129.564 -13505.9 GPRESSURE: 145900 764.744 -89.0695 -200.979 34.1012 47.703 47.1028 -33.4763 -111.382 -1275.5 PRESSAVG: 145900 702.3 39.9701 -55.6875 39.9701 347.93 -174.89 -60.9361 -155.399 -1021.23 GPRESSAVG: 145900 700.022 48.562 -54.4027 35.0492 353.691 -171.859 -57.5069 -149.617 -1023.14 ENERGY: 145900 6409.9744 12315.4100 5071.8387 237.6870 -113301.2065 1051.3860 1.6191 0.0000 35278.0984 -52935.1930 309.0848 -88213.2914 -52745.9991 310.4237 -12322.9110 -154.3516 456805.8375 9.6673 10.1918 SMD 146000 -10.5321 -12.8366 5.67241 0 0 -121.895 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 146000 -11407.2 148.378 -106.347 148.378 -11733.2 -253.947 -104.594 -234.211 -13347.3 GPRESSURE: 146000 802.098 113.495 58.1998 192.336 593.691 -159.681 -39.4248 -155.603 -1094.23 PRESSAVG: 146000 720.601 105.932 -139.287 105.932 401.706 -159.208 -139.923 -137.785 -1254.99 GPRESSAVG: 146000 723.87 107.705 -134.554 110.928 399.419 -165.078 -146.14 -131.175 -1252.8 TIMING: 146000 CPU: 3388.06, 0.0231981/step Wall: 3388.06, 0.0231981/step, 37.7228 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 146000 6484.3939 12254.5103 5077.1389 229.5350 -113577.6234 1291.4415 0.7890 0.0000 35304.3270 -52935.4879 309.3146 -88239.8149 -52748.8916 309.3481 -12162.5988 100.5209 455948.7181 -44.2290 -43.1710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE AT STEP 146000 WRITING COORDINATES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART VELOCITIES SMD 146100 -10.1358 -13.0829 5.56723 0 0 -114.656 PRESSURE: 146100 -10841.5 -55.0008 -432.019 -55.0008 -11818.5 -354.584 -427.762 -340.35 -12581.1 GPRESSURE: 146100 1183.02 -171.619 -395.176 18.1617 600.44 -116.522 -374.156 33.8508 -708.025 PRESSAVG: 146100 725.315 80.7125 -67.477 80.7125 467.412 -64.5821 -61.8072 -50.0322 -1125.19 GPRESSAVG: 146100 724.262 83.2351 -63.1543 82.8115 464.701 -54.2799 -64.1809 -49.409 -1125.57 ENERGY: 146100 6363.1044 12319.7388 5012.1838 254.0399 -113254.2564 1198.3817 0.5437 0.0000 35204.8822 -52901.3818 308.4433 -88106.2640 -52719.8975 309.2801 -11747.0409 358.4787 455573.8604 22.5141 21.1321 SMD 146200 -9.6531 -12.9679 5.29165 0 0 -95.5787 PRESSURE: 146200 -11425.5 220.938 -363.514 220.938 -11831.7 195.094 -360.723 212.333 -13320.6 GPRESSURE: 146200 484.003 109.748 -116.902 146.338 438.926 80.6074 -204.466 117.568 -1303.2 PRESSAVG: 146200 548.386 97.2637 -239.67 97.2637 510.785 -79.0858 -234.179 -65.6151 -1060.17 GPRESSAVG: 146200 556.758 91.4021 -246.255 94.432 508.991 -88.4208 -219.756 -75.6141 -1058.65 ENERGY: 146200 6487.0097 12208.6913 5070.3327 243.5252 -113046.3296 873.2661 0.7985 0.0000 35238.2450 -52924.4610 308.7356 -88162.7060 -52733.3948 309.3250 -12192.5936 -126.7583 456364.7314 -0.3327 2.3680 SMD 146300 -9.27808 -12.9109 5.26886 0 0 -94.0651 PRESSURE: 146300 -11013.9 -332.159 -252.487 -332.159 -12011.3 -178.028 -257.45 -153.497 -13004.7 GPRESSURE: 146300 921.772 -113.396 -162.444 -347.56 718.37 -244.256 -1.93342 -119.8 -958.883 PRESSAVG: 146300 652.529 -26.3656 -121.292 -26.3656 390.79 -209.423 -123.482 -191.588 -1138.73 GPRESSAVG: 146300 645.881 -33.6974 -125.069 -20.3204 395.686 -213.13 -122.606 -195.068 -1140.39 ENERGY: 146300 6464.4323 12224.0707 5099.5756 237.7018 -113358.2054 1154.2364 1.6609 0.0000 35233.6963 -52942.8313 308.6957 -88176.5277 -52758.4435 309.7456 -12009.9550 227.0863 454274.7299 -31.8040 -32.9412 SMD 146400 -9.29682 -12.8237 5.1664 0 0 -87.0153 PRESSURE: 146400 -12125.8 -510.355 -539.411 -510.355 -12011.7 -360.264 -536.352 -332.929 -13287.5 GPRESSURE: 146400 213.1 -489.897 -388.627 -282.176 515.448 -147.796 -247.753 -121.324 -1027.37 PRESSAVG: 146400 525.199 -65.0128 -122.554 -65.0128 520.49 -113.446 -126.092 -85.2234 -1006 GPRESSAVG: 146400 523.857 -56.0334 -119.335 -73.0045 523.55 -114.198 -139.722 -81.813 -1012 ENERGY: 146400 6428.6204 12269.1930 5067.0416 244.9984 -113445.1089 1048.5297 1.5872 0.0000 35419.3392 -52965.7993 310.3222 -88385.1385 -52778.0261 309.7488 -12474.9926 -99.6087 454543.4889 13.2287 11.8024 SMD 146500 -9.54445 -13.0958 5.00337 0 0 -75.7578 PRESSURE: 146500 -12129.6 -519.65 -243.775 -519.65 -11715.4 87.4802 -239.671 106.781 -12961 GPRESSURE: 146500 599.318 -460.971 -217.672 -248.016 525.397 -57.2074 -3.97087 145.838 -992.675 PRESSAVG: 146500 475.463 -96.3501 -169.086 -96.3501 525.717 -91.3438 -164.451 -70.0942 -1039.49 GPRESSAVG: 146500 478.184 -96.0274 -167.436 -87.036 519.67 -79.5399 -163.137 -61.5589 -1036.82 ENERGY: 146500 6427.3628 12177.6831 5049.5594 264.0754 -113139.7356 1000.0645 1.2060 0.0000 35287.6111 -52932.1734 309.1681 -88219.7845 -52753.4359 309.5355 -12268.6844 44.0131 454259.6428 -12.7714 -12.9892 SMD 146600 -10.1716 -13.2197 5.232 0 0 -91.7123 PRESSURE: 146600 -11638.3 243.142 -21.0015 243.142 -11988.1 94.4026 -28.0903 112.91 -12747.5 GPRESSURE: 146600 561.928 189.168 -12.2057 201.108 428.197 -63.9189 32.7618 -30.4801 -607.112 PRESSAVG: 146600 623.154 -91.8903 -74.6413 -91.8903 388.175 -44.1559 -77.6287 -24.6341 -937.436 GPRESSAVG: 146600 623.998 -99.9397 -74.8501 -92.0189 384.889 -53.6047 -66.9968 -44.7194 -931.114 ENERGY: 146600 6383.3029 12338.6098 5059.4000 234.6125 -113240.8160 1121.2476 1.2325 0.0000 35207.1583 -52895.2523 308.4632 -88102.4106 -52709.7005 309.8729 -12124.6162 127.6709 454061.1681 24.6312 25.9241 SMD 146700 -10.5032 -12.9374 5.37082 0 0 -101.427 PRESSURE: 146700 -11415.1 56.0948 -150.539 56.0948 -12496.4 -543.992 -152.602 -533.975 -13906.4 GPRESSURE: 146700 671.449 -222.661 -152.184 -25.0161 91.3415 -263.305 -171.301 -202.721 -1504.43 PRESSAVG: 146700 654.987 -56.1749 -8.98567 -56.1749 399.516 -59.6312 -12.1218 -43.7892 -973.162 GPRESSAVG: 146700 649.44 -52.3552 -15.336 -63.9097 410.557 -51.5351 -18.7991 -27.5583 -977.282 ENERGY: 146700 6372.7654 12250.5324 5086.6576 244.3225 -113271.9494 1037.6015 0.7175 0.0000 35474.1986 -52805.1540 310.8029 -88279.3526 -52615.0632 310.1507 -12605.9815 -247.2121 454977.4826 27.1136 27.5718 SMD 146800 -10.2168 -12.8453 5.29435 0 0 -96.1832 PRESSURE: 146800 -11829 -114.819 -493.257 -114.819 -11788.4 -125.943 -497.89 -116.797 -13290.3 GPRESSURE: 146800 353.339 -192.519 -412.421 -155.311 455.813 -157.458 -219.728 -79.1292 -1198.84 PRESSAVG: 146800 574.456 -60.0265 -114.437 -60.0265 395.654 -93.5097 -116.93 -83.7737 -1039.71 GPRESSAVG: 146800 581.469 -61.1755 -117.889 -54.2091 381.761 -102.492 -110.766 -87.8762 -1038.34 ENERGY: 146800 6417.0601 12304.5595 5081.6882 207.4322 -113430.1819 1117.4650 1.6298 0.0000 35507.6949 -52792.6520 311.0963 -88300.3470 -52601.7294 310.2030 -12302.5837 -129.8959 455258.3625 -23.1992 -25.0368 SMD 146900 -9.81779 -13.1093 5.41957 0 0 -104.953 PRESSURE: 146900 -11587.1 -20.8047 -8.54424 -20.8047 -11588.9 23.9402 -16.9939 35.2442 -13290.7 GPRESSURE: 146900 604.57 96.0088 128.645 46.7552 487.907 -121.634 131.662 37.0307 -1403.47 PRESSAVG: 146900 601.585 -71.7764 -16.3745 -71.7764 440.073 -131.471 -23.8288 -121.499 -1011.78 GPRESSAVG: 146900 598.601 -64.3667 0.206943 -72.2184 442.645 -130.145 -34.9685 -120.011 -1020.92 ENERGY: 146900 6476.9644 12399.8789 5115.7143 239.2210 -113520.2716 1335.9001 1.2530 0.0000 35134.0861 -52817.2537 307.8230 -87951.3398 -52630.2936 309.5773 -12155.5418 -103.6639 454948.7942 9.9597 6.7761 SMD 147000 -9.97614 -13.2654 5.3509 0 0 -100.251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 147000 -12101.2 -88.5129 -101.624 -88.5129 -11599.3 74.4511 -104.698 90.6071 -12837.7 GPRESSURE: 147000 401.367 -182.892 26.0053 -104.789 405.496 19.7967 108.033 102.271 -879.407 PRESSAVG: 147000 616.334 -66.7006 55.3389 -66.7006 460.824 -154.458 50.4391 -142.678 -1070.89 GPRESSAVG: 147000 617.351 -73.7932 45.1694 -65.5708 468.178 -158.543 46.6956 -133.035 -1063.1 TIMING: 147000 CPU: 3411.32, 0.0232588/step Wall: 3411.32, 0.0232588/step, 37.8149 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 147000 6343.2060 12270.6572 5039.6763 241.9351 -113372.5472 1148.7612 0.9682 0.0000 35529.8729 -52797.4705 311.2906 -88327.3434 -52607.4975 310.8047 -12179.3876 -24.1812 454224.5219 2.0890 7.4769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE AT STEP 147000 WRITING COORDINATES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART VELOCITIES SMD 147100 -10.5142 -13.2208 5.11639 0 0 -84.0272 PRESSURE: 147100 -11574 -148.78 375.017 -148.78 -11211.4 -112.899 372.421 -97.0314 -12722.9 GPRESSURE: 147100 889.826 102.586 61.1783 -100.729 723.669 -202.623 152.865 -89.5204 -782.331 PRESSAVG: 147100 387.682 -75.5059 38.7585 -75.5059 610.544 -34.9681 39.3698 -19.2549 -1056.26 GPRESSAVG: 147100 385.675 -70.1359 38.8827 -74.7034 610.053 -34.5072 42.051 -24.249 -1050.57 ENERGY: 147100 6436.4838 12291.5907 5048.8778 251.2393 -113223.9286 1170.5500 0.9202 0.0000 35252.5422 -52771.7246 308.8609 -88024.2668 -52591.8052 310.7595 -11836.1230 277.0546 455411.3018 -19.3450 -18.2797 SMD 147200 -10.1003 -13.2705 6.00789 0 0 -146.037 PRESSURE: 147200 -12248.8 -121.055 29.8254 -121.055 -11870.8 -426.461 27.2247 -393.304 -13293.1 GPRESSURE: 147200 438.46 -124.538 42.5126 -155.647 517.666 -146.534 -12.8859 -366.483 -1159.2 PRESSAVG: 147200 648.9 -27.3952 29.3634 -27.3952 472.679 -137.96 28.3272 -116.283 -1065.21 GPRESSAVG: 147200 647.992 -35.4512 31.338 -25.3837 473.124 -138.035 35.5086 -114.528 -1066.6 ENERGY: 147200 6426.6333 12261.5723 5082.4988 234.1433 -113300.8573 1147.2578 2.5711 0.0000 35351.2237 -52794.9570 309.7254 -88146.1808 -52606.5469 310.3174 -12470.8919 -67.6898 455538.9522 18.7910 18.1732 SMD 147300 -10.5463 -13.189 5.88452 0 0 -137.535 PRESSURE: 147300 -12306 308.896 -201.601 308.896 -11953.7 -319.983 -201.38 -288.961 -13469.4 GPRESSURE: 147300 133.616 125.553 -8.92333 304.188 129.245 -297.834 -244.998 -338.636 -1262.72 PRESSAVG: 147300 465.241 -78.3334 62.8669 -78.3334 432.613 -86.6122 62.409 -54.9948 -960.249 GPRESSAVG: 147300 465.868 -76.0395 63.7437 -85.4877 438.386 -76.0523 60.7983 -66.8079 -963.074 ENERGY: 147300 6339.2315 12272.2446 5028.5274 257.7049 -113195.2892 1104.7473 1.8948 0.0000 35393.4681 -52797.4707 310.0956 -88190.9388 -52605.3860 310.0197 -12576.3413 -333.2851 455349.4888 -20.7986 -19.6066 SMD 147400 -10.564 -13.2394 5.2789 0 0 -95.5268 PRESSURE: 147400 -11669 -59.6317 265.245 -59.6317 -11737.3 -298.914 266.146 -271.733 -13090.1 GPRESSURE: 147400 630.851 -150.36 256.51 -27.3931 449.08 -220.885 147.889 -301.881 -982.097 PRESSAVG: 147400 541.006 -2.78711 85.7109 -2.78711 559.508 -146.588 86.5537 -117.269 -1097.18 GPRESSAVG: 147400 540.275 1.82092 87.5255 -3.71059 552.039 -153.458 88.8157 -113.939 -1097.39 ENERGY: 147400 6395.8371 12255.2859 5039.0616 253.3439 -113363.1371 1281.6073 1.6510 0.0000 35261.4007 -52874.9496 308.9385 -88136.3503 -52690.0476 310.6270 -12165.4684 32.6110 455401.8044 1.1130 -1.6905 SMD 147500 -9.85421 -13.2801 5.66801 0 0 -122.631 PRESSURE: 147500 -11684.9 38.9288 -53.8472 38.9288 -11503.2 -337.587 -49.2002 -313.059 -13304 GPRESSURE: 147500 760.735 54.6382 145.188 -110.153 670.381 -223.865 -37.9987 -221.475 -1110.44 PRESSAVG: 147500 555.331 -27.6148 38.5908 -27.6148 566.332 -80.7073 41.6417 -55.4422 -1112.64 GPRESSAVG: 147500 556.427 -30.209 35.0006 -18.1258 566.557 -73.8961 39.205 -53.1511 -1111.6 ENERGY: 147500 6365.1510 12188.9934 5074.2834 234.3955 -113374.0699 1302.9588 1.6011 0.0000 35336.5252 -52870.1616 309.5967 -88206.6868 -52684.1975 311.2400 -12164.0088 106.8935 455662.4680 3.0062 3.7943 SMD 147600 -10.2358 -12.5672 5.73952 0 0 -127.669 PRESSURE: 147600 -11882.3 247.651 24.2481 247.651 -12030.3 -357.357 28.6572 -336.752 -13056 GPRESSURE: 147600 585.965 138.073 332.983 72.8821 303.152 -357.185 149.437 -186.605 -1054.27 PRESSAVG: 147600 532.033 16.6236 136.469 16.6236 470.017 -215.989 140.17 -193.729 -1038.8 GPRESSAVG: 147600 530.138 10.1974 130.885 12.499 476.425 -223.33 147.769 -185.541 -1043.18 ENERGY: 147600 6382.8256 12234.1737 5117.8820 243.0032 -113543.1565 1229.1892 1.0603 0.0000 35444.8433 -52890.1791 310.5457 -88335.0224 -52700.7213 310.2074 -12322.9072 -55.0522 455837.0489 -12.2498 -12.2043 SMD 147700 -10.459 -12.7194 5.17867 0 0 -88.7715 PRESSURE: 147700 -11681.7 -20.5237 258.172 -20.5237 -11955.8 -151.047 257.133 -140.635 -13528.9 GPRESSURE: 147700 369.435 -2.02351 199.581 82.5633 265.368 -78.6822 64.2366 -73.5613 -1445.45 PRESSAVG: 147700 506.407 48.4159 154.604 48.4159 569.262 -95.3124 155.283 -76.6694 -1065.84 GPRESSAVG: 147700 513.205 44.0453 153.957 50.6782 559.735 -91.3424 144.862 -85.1139 -1065.48 ENERGY: 147700 6476.1602 12240.2635 5088.9895 246.0472 -113430.3578 1012.2693 0.3148 0.0000 35364.9770 -53001.3363 309.8459 -88366.3133 -52810.8127 310.3008 -12388.7916 -270.2161 456297.8041 3.2749 2.4859 SMD 147800 -10.2605 -13.0303 4.93059 0 0 -71.6042 PRESSURE: 147800 -11903.5 88.5414 135.421 88.5414 -12062.3 -193.545 134.761 -180.81 -13219.4 GPRESSURE: 147800 520.508 141.422 172.504 24.5255 221.917 -302.252 -124.791 -290.697 -1215.27 PRESSAVG: 147800 397.822 67.5652 80.0389 67.5652 682.279 -152.332 76.2091 -141.291 -1145.58 GPRESSAVG: 147800 395.253 72.1117 90.8545 66.9054 680.865 -156.94 66.4567 -138.096 -1135.62 ENERGY: 147800 6494.6959 12171.8005 5005.5124 248.3695 -113658.6083 1207.4058 1.3631 0.0000 35495.3946 -53034.0664 310.9886 -88529.4610 -52846.1873 309.5813 -12395.0728 -157.6138 455038.7550 -21.8264 -19.8328 SMD 147900 -9.41063 -12.8792 5.44618 0 0 -107.496 PRESSURE: 147900 -12324.8 224.855 199.039 224.855 -11235.5 -97.6329 193.647 -78.1366 -13323.3 GPRESSURE: 147900 140.319 165.449 124.502 12.3436 633.952 -22.9414 166.304 -12.038 -1237.03 PRESSAVG: 147900 455.587 35.2486 164.101 35.2486 614.653 -40.8843 158.981 -25.2621 -1013.45 GPRESSAVG: 147900 460.984 44.0596 170.505 29.2636 613.358 -37.821 175.178 -15.7526 -1017.06 ENERGY: 147900 6356.7698 12343.2296 5066.2474 232.8295 -113384.3874 1166.0235 1.5989 0.0000 35145.8493 -53071.8393 307.9261 -88217.6887 -52885.3316 309.9593 -12294.5259 -154.2527 456140.3393 18.9297 19.0955 SMD 148000 -9.35701 -11.9941 5.51897 0 0 -112.623 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 148000 -12347 133.653 -74.0969 133.653 -11374.6 154.015 -74.6953 179.417 -13048.6 GPRESSURE: 148000 82.3429 -85.3208 -42.3269 -86.0045 514.139 143.494 24.0524 264.141 -930.475 PRESSAVG: 148000 410.112 -35.9127 153.361 -35.9127 612.83 4.62434 148.018 31.4835 -1149.35 GPRESSAVG: 148000 405.957 -34.0145 144.555 -32.0654 622.26 9.24703 142.492 16.2938 -1156.15 TIMING: 148000 CPU: 3434.44, 0.0231226/step Wall: 3434.44, 0.0231226/step, 37.5871 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 148000 6409.6248 12346.5368 5047.6682 236.4500 -113593.7483 1241.9030 1.6380 0.0000 35294.2986 -53015.6290 309.2267 -88309.9276 -52833.9509 309.8089 -12256.7752 -111.3309 454986.3045 -42.1344 -42.6432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE AT STEP 148000 WRITING COORDINATES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART VELOCITIES SMD 148100 -9.14232 -11.9396 5.34502 0 0 -100.607 PRESSURE: 148100 -11300.6 -117.24 392.769 -117.24 -11581.8 312.212 394.732 342.952 -13355.9 GPRESSURE: 148100 805.866 -137.683 299.515 -257.298 706.787 212.365 200.305 267.697 -951.641 PRESSAVG: 148100 513.08 43.7092 115.572 43.7092 518.809 59.316 117.652 89.8784 -1092.1 GPRESSAVG: 148100 515.476 36.6784 123.822 36.7032 523.435 49.0525 115.881 88.0209 -1087.21 ENERGY: 148100 6402.7252 12220.5007 5099.1572 259.9203 -113675.2433 1337.8785 1.7306 0.0000 35288.8211 -53064.5098 309.1787 -88353.3309 -52876.4280 310.0549 -12079.4077 187.0040 454163.2663 -20.0693 -16.1014 SMD 148200 -9.61386 -12.441 5.17107 0 0 -88.5907 PRESSURE: 148200 -11740.6 -400.033 209.198 -400.033 -11673 126.979 212.711 153.355 -13367.8 GPRESSURE: 148200 688.47 -203.441 87.1581 -217.238 478.892 57.8991 295.35 107.796 -1289.56 PRESSAVG: 148200 526.655 -86.2922 138.077 -86.2922 609.353 39.083 141.701 65.7513 -1132.86 GPRESSAVG: 148200 521.161 -81.4921 122.811 -72.8545 606.416 46.5152 141.43 70.8852 -1125.55 ENERGY: 148200 6430.1884 12395.9068 5098.4328 249.3022 -113620.5306 1311.1644 1.4357 0.0000 35073.6734 -53060.4270 307.2937 -88134.1004 -52879.6408 309.5089 -12260.4475 -40.7334 453820.6218 1.0497 0.6762 LDB: ============= START OF LOAD BALANCING ============== 3483.45 LDB: ============== END OF LOAD BALANCING =============== 3483.45 SMD 148300 -9.83726 -12.7887 5.40551 0 0 -104.948 PRESSURE: 148300 -11182.5 -261.127 97.0649 -261.127 -10981 280.161 98.1015 299.251 -13151.5 GPRESSURE: 148300 1318.2 -221.536 125.584 -57.1857 1193.91 123.789 210.865 143.285 -594.276 PRESSAVG: 148300 437.155 -72.8893 145.319 -72.8893 598.938 -78.3103 149.263 -52.4771 -1007.67 GPRESSAVG: 148300 436.202 -73.1402 152.339 -78.8306 587.66 -86.7617 158.566 -50.9284 -1009.54 ENERGY: 148300 6343.3339 12215.1239 5130.4560 236.2098 -113771.8478 1504.6232 0.7331 0.0000 35283.0949 -53058.2730 309.1285 -88341.3679 -52867.8795 309.6890 -11771.6573 639.2764 453550.8057 9.4750 4.7733 LDB: ============= START OF LOAD BALANCING ============== 3485.78 LDB: TIME 3485.78 LOAD: AVG 1.5365 MAX 1.57904 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25764 LDB: TIME 3485.78 LOAD: AVG 1.5365 MAX 1.57904 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25764 LDB: ============== END OF LOAD BALANCING =============== 3485.78 SMD 148400 -9.6565 -12.6599 5.15707 0 0 -87.7569 PRESSURE: 148400 -12432.1 125.99 371.608 125.99 -11955.2 -20.1169 378.675 5.05086 -13648.1 GPRESSURE: 148400 -78.8828 -32.8659 114.671 31.2239 31.0646 40.4595 107.34 -5.34352 -1448.01 PRESSAVG: 148400 568.736 -109.261 164.71 -109.261 525.024 -89.0213 169.109 -69.1561 -1032.77 GPRESSAVG: 148400 573.38 -109.422 158.384 -107.462 523.24 -90.1951 162.666 -64.6093 -1031.66 ENERGY: 148400 6386.9670 12267.2320 5010.2034 232.4834 -113238.7927 1093.8443 1.4380 0.0000 35249.5675 -52997.0571 308.8348 -88246.6246 -52807.0495 309.7623 -12678.5063 -498.6086 455493.6650 20.3306 21.6544 SMD 148500 -9.82133 -12.6493 5.03568 0 0 -79.3923 PRESSURE: 148500 -11950.1 -175.124 -91.0136 -175.124 -11973.6 -468.44 -80.5468 -450.289 -14100.3 GPRESSURE: 148500 177.121 -162.724 2.26117 -74.6879 190.303 -177.819 -17.076 -164.186 -1728.64 PRESSAVG: 148500 524.737 24.9639 53.3073 24.9639 592.402 -124.788 61.1616 -102.928 -1105.07 GPRESSAVG: 148500 521.855 15.2583 59.0099 17.4607 601.758 -115.457 58.0232 -95.3838 -1102.17 ENERGY: 148500 6388.0677 12175.2141 5049.5840 247.6845 -113504.5538 1275.4220 1.1127 0.0000 35369.4297 -52998.0391 309.8849 -88367.4688 -52816.7426 310.3853 -12674.6601 -453.7401 455886.8046 4.0230 7.1478 SMD 148600 -10.0831 -13.2293 5.35594 0 0 -101.713 PRESSURE: 148600 -11238.6 -291.291 204.973 -291.291 -11647.2 101.577 206.655 114.954 -13276.1 GPRESSURE: 148600 758.569 -82.5652 138.623 -205.975 689.184 91.4208 207.575 -3.36314 -874.577 PRESSAVG: 148600 549.992 -94.0007 160.07 -94.0007 479.095 -132.294 167.034 -113.195 -1126.81 GPRESSAVG: 148600 546.909 -80.4935 158.404 -91.2078 480.076 -130.149 163.04 -114.063 -1133.3 ENERGY: 148600 6404.5279 12187.9847 5032.0980 261.9611 -113568.0503 1433.8989 0.5288 0.0000 35220.4563 -53026.5946 308.5797 -88247.0509 -52837.3828 309.7508 -12053.9703 191.0586 456254.9655 -32.5755 -35.4385 SMD 148700 -10.4395 -12.9723 5.14695 0 0 -87.262 PRESSURE: 148700 -11994.4 -153.527 402.208 -153.527 -11504.9 74.319 402.009 82.0973 -13276.6 GPRESSURE: 148700 103.67 -427.583 171.44 -27.2746 699.99 -98.0254 207.445 -71.728 -939.68 PRESSAVG: 148700 591.76 -56.0011 59.8935 -56.0011 486.715 -91.0727 61.4706 -79.8471 -1012.27 GPRESSAVG: 148700 598.929 -60.8821 60.1639 -48.3732 484.697 -89.5175 79.0744 -87.2542 -1014.48 ENERGY: 148700 6360.4835 12246.4631 5044.1949 239.8778 -113185.3882 1081.2851 0.2627 0.0000 35216.9722 -52995.8490 308.5492 -88212.8211 -52814.9142 309.4357 -12258.6471 -45.3402 456692.1955 22.0695 23.0476 SMD 148800 -9.97189 -12.2197 5.71359 0 0 -126.701 PRESSURE: 148800 -11251.7 -39.5036 313.601 -39.5036 -11482.2 -78.7726 317.841 -70.3302 -13247.6 GPRESSURE: 148800 673.881 83.3694 153.775 -226.358 631.811 -103.942 81.1251 -106 -980.296 PRESSAVG: 148800 472.148 -94.3195 176.172 -94.3195 464.511 -68.1947 178.793 -60.6139 -971.32 GPRESSAVG: 148800 466.988 -90.6804 180.445 -107.933 462.273 -71.386 165.022 -64.8781 -961.639 ENERGY: 148800 6468.6282 12333.1703 5143.9847 235.5686 -113409.9808 1247.6890 0.9520 0.0000 35047.9659 -52932.0221 307.0685 -87979.9881 -52751.2979 309.9049 -11993.8504 108.4649 456684.2761 -11.5538 -10.7926 SMD 148900 -9.97898 -12.2298 5.19769 0 0 -90.9267 PRESSURE: 148900 -11896.3 -177.297 24.8538 -177.297 -11630.4 -103.828 22.4817 -96.9915 -13749.5 GPRESSURE: 148900 521.132 -228.318 32.3886 -21.4569 772.073 16.3104 -36.6177 -41.2038 -1207.18 PRESSAVG: 148900 580.731 -201.886 188.716 -201.886 519.352 31.0914 189.277 36.1706 -1088.69 GPRESSAVG: 148900 583.448 -203.91 181.883 -197.586 520.412 38.2708 199.687 38.6474 -1098.88 ENERGY: 148900 6312.1705 12181.7942 5049.4206 250.0551 -113452.5069 1218.0693 0.1791 0.0000 35442.5411 -52998.2770 310.5255 -88440.8181 -52805.8254 309.1375 -12425.4161 28.6741 456883.2816 3.7985 1.6612 SMD 149000 -10.1353 -12.5449 5.41468 0 0 -106.072 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 149000 -12047.5 -143.891 57.3277 -143.891 -11989.5 -28.7242 53.1892 -18.4754 -13380.4 GPRESSURE: 149000 301.36 139.344 100.73 -98.8218 639.102 119.747 -20.3238 31.0197 -1090.38 PRESSAVG: 149000 511.787 -12.7212 124.356 -12.7212 593.823 122.08 119.925 131.633 -1083.8 GPRESSAVG: 149000 510.72 -6.52059 127.291 -12.8791 596.551 116.426 115.18 131.634 -1087.27 TIMING: 149000 CPU: 3457.57, 0.0231321/step Wall: 3457.57, 0.0231321/step, 37.5961 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 149000 6411.9080 12280.7677 5082.1142 265.5898 -113351.2947 1202.5729 0.5103 0.0000 35089.3816 -53018.4502 307.4313 -88107.8318 -52834.6661 309.0777 -12472.4227 -49.9745 456542.2191 7.2691 6.6680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 WRITING COORDINATES TO DCD FILE AT STEP 149000 WRITING COORDINATES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART VELOCITIES SMD 149100 -10.4833 -12.4047 5.18873 0 0 -90.4427 PRESSURE: 149100 -12131.7 -220.923 436.318 -220.923 -12576.6 -163.301 437.156 -141.482 -13017.1 GPRESSURE: 149100 256.894 -211.149 283.387 -122.24 139.525 -116.99 192.621 -221.862 -943.666 PRESSAVG: 149100 570.029 -10.3815 38.4482 -10.3815 529.256 14.8433 37.42 34.93 -1054.53 GPRESSAVG: 149100 559.4 -7.40667 38.0468 -9.54766 522.688 -1.17262 37.1088 43.758 -1054.11 ENERGY: 149100 6418.9314 12279.1104 5071.4983 244.9148 -113235.5934 927.8256 1.4031 0.0000 35323.2786 -52968.6312 309.4806 -88291.9097 -52784.1005 309.2179 -12575.1344 -182.4158 456509.7417 14.9184 9.3267 SMD 149200 -9.94962 -12.4312 5.48356 0 0 -110.997 PRESSURE: 149200 -11528.1 123.81 -128.13 123.81 -11950.1 49.343 -131.314 66.2994 -13250.6 GPRESSURE: 149200 842.098 84.3498 80.6622 -50.3168 423.999 66.8121 28.5165 45.9046 -952.148 PRESSAVG: 149200 689.121 -40.2769 36.6936 -40.2769 400.517 22.0044 33.5057 44.2093 -1122.54 GPRESSAVG: 149200 693.21 -58.5505 33.7975 -33.9905 401.567 26.1011 34.5557 36.332 -1114.77 ENERGY: 149200 6442.0092 12175.4424 5050.2357 237.9434 -113374.0380 1276.6507 1.3253 0.0000 35185.6041 -53004.8273 308.2744 -88190.4314 -52813.7209 309.8979 -12242.9385 104.6494 455656.4619 -10.9687 -6.6644 SMD 149300 -9.86963 -11.8072 5.3174 0 0 -99.5216 PRESSURE: 149300 -11039.5 -33.1825 52.7317 -33.1825 -11447.5 -402.891 47.993 -383.397 -13065.7 GPRESSURE: 149300 741.494 1.6505 365.72 -112.256 371.035 -312.741 220.597 -202.109 -845.634 PRESSAVG: 149300 652.339 -146.921 -71.0862 -146.921 435.387 17.112 -77.9982 36.1901 -1125.32 GPRESSAVG: 149300 648.488 -137.155 -65.6962 -154.937 434.262 19.3711 -70.0543 39.1135 -1127.63 ENERGY: 149300 6335.3485 12248.3177 5071.0221 249.6213 -113188.8393 1089.8275 1.7238 0.0000 35170.7268 -53022.2517 308.1440 -88192.9785 -52832.7144 308.7048 -11850.8981 88.9650 456063.9097 -12.5308 -14.9600 SMD 149400 -10.1957 -12.0818 5.40134 0 0 -105.423 PRESSURE: 149400 -11346.9 -302.569 92.3567 -302.569 -11648.5 -109.437 84.3593 -93.2166 -13137.9 GPRESSURE: 149400 427.544 12.7258 150.251 -147.08 226.365 -224.107 130.042 -56.0171 -1086.98 PRESSAVG: 149400 543.337 -95.1739 9.76027 -95.1739 440.817 33.047 1.92133 48.6625 -1014.7 GPRESSAVG: 149400 549.172 -94.4888 4.65605 -85.8961 445.913 44.4477 -11.4363 46.9491 -1022.94 ENERGY: 149400 6363.2801 12186.7251 5110.3629 244.1152 -113287.9782 1071.3271 1.0595 0.0000 35338.3151 -52972.7932 309.6123 -88311.1083 -52783.6404 309.4623 -12044.4488 -144.3554 455942.9526 -10.1826 -9.2838 SMD 149500 -10.569 -12.4549 5.54299 0 0 -115.334 PRESSURE: 149500 -12134.5 -113.666 -297.517 -113.666 -11622.7 -177.753 -293.719 -163.947 -13718.9 GPRESSURE: 149500 187.594 -61.4505 -21.6451 -141.699 251.394 -66.6174 -184.894 -55.0115 -1683.65 PRESSAVG: 149500 596.726 -61.1615 -1.39839 -61.1615 488.081 -98.8327 -0.32977 -85.4465 -1144.96 GPRESSAVG: 149500 610.551 -56.0089 -2.47158 -62.5484 484.774 -97.945 -5.50756 -88.2597 -1137.6 ENERGY: 149500 6346.3549 12298.3212 5103.4328 253.1221 -113400.5213 1018.2225 0.7101 0.0000 35326.9659 -53053.3918 309.5129 -88380.3578 -52868.8428 309.7282 -12492.0500 -414.8868 456191.1421 -20.0508 -14.0921 SMD 149600 -11.0812 -13.0781 5.23588 0 0 -94.0659 PRESSURE: 149600 -11200.3 -124.237 -541.354 -124.237 -11556.4 -141.207 -532.035 -135.311 -12467.1 GPRESSURE: 149600 1057.04 -272.907 -383.25 -192.051 685.846 56.2606 -309.461 71.1868 -583.911 PRESSAVG: 149600 594.245 14.8834 -38.8498 14.8834 545.366 -134.001 -33.5931 -123.944 -1096.67 GPRESSAVG: 149600 597.22 2.69273 -33.6387 6.49865 539.002 -135.041 -29.9305 -126.417 -1096.85 ENERGY: 149600 6369.2179 12190.8502 5055.6091 263.4977 -113394.2888 1231.4843 0.5561 0.0000 35314.6519 -52968.4215 309.4050 -88283.0735 -52782.3751 309.9178 -11741.2502 386.3259 454936.8794 14.3122 13.1236 SMD 149700 -10.8611 -13.4603 4.89802 0 0 -70.6613 PRESSURE: 149700 -12331.7 101.728 -664.056 101.728 -12159.1 -178.343 -655.295 -169.105 -13098.5 GPRESSURE: 149700 138.211 211.723 -514.503 205.386 172.767 -83.4639 -291.013 -161.131 -1091.18 PRESSAVG: 149700 623.321 41.8701 -96.435 41.8701 500.054 -116.985 -85.2453 -111.201 -1074.05 GPRESSAVG: 149700 616.51 46.0069 -97.657 53.7052 506.34 -114.493 -86.6335 -111.362 -1077.26 ENERGY: 149700 6334.7777 12322.1074 5053.2385 262.8821 -113253.5001 1071.4270 0.7608 0.0000 35251.4021 -52956.9043 308.8509 -88208.3065 -52773.1387 309.4344 -12529.7884 -260.0680 456067.5516 16.4413 15.1980 SMD 149800 -10.2959 -13.6381 5.271 0 0 -96.6451 PRESSURE: 149800 -12183.8 -59.174 109.147 -59.174 -12372.9 -70.2335 118.27 -62.5672 -13235.3 GPRESSURE: 149800 381.999 -42.5612 115.476 6.95664 239.313 -93.7019 25.5695 -253.282 -1147.99 PRESSAVG: 149800 614.099 -81.0438 -31.1319 -81.0438 395.688 -61.8295 -22.8961 -53.6155 -992.109 GPRESSAVG: 149800 608.095 -76.7862 -33.7469 -70.1444 404.72 -65.1139 -19.765 -53.799 -982.436 ENERGY: 149800 6442.9518 12391.8001 4992.3143 233.2496 -113449.2545 1200.6535 1.1534 0.0000 35241.2956 -52945.8362 308.7623 -88187.1318 -52767.4828 310.7038 -12597.3101 -175.5582 455288.8320 5.8926 10.1263 SMD 149900 -10.694 -13.7129 5.4289 0 0 -107.685 PRESSURE: 149900 -11657.9 -115.47 -338.081 -115.47 -12141.5 67.4435 -330.516 83.2485 -13025.5 GPRESSURE: 149900 930.167 -261.458 -215.662 -185.706 205.817 73.0036 -202.647 60.9429 -914.485 PRESSAVG: 149900 634.71 -116.743 -93.2688 -116.743 541.267 -38.1727 -86.6775 -27.2526 -1060.67 GPRESSAVG: 149900 632.281 -106.037 -85.4752 -129.038 523.935 -34.2821 -88.4428 -21.2995 -1063.47 ENERGY: 149900 6440.3228 12172.7440 5087.1128 254.1536 -113452.9590 1357.9543 1.0972 0.0000 35196.0479 -52943.5266 308.3659 -88139.5744 -52764.7697 309.5324 -12274.9732 73.8328 455100.1529 38.4353 30.9152 SMDTITLE: TS CURRENT_POSITION FORCE SMD 150000 -11.1757 -13.6256 5.1735 0 0 -90.0098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 150000 -11778.3 -115.949 -39.5456 -115.949 -11960.4 -252.804 -40.2819 -222.445 -13557.9 GPRESSURE: 150000 508.425 -100.013 -119.212 -33.6801 342.338 -208.633 -142.228 -334.524 -1360.47 PRESSAVG: 150000 618.77 -3.61783 -131.191 -3.61783 463.181 -55.9553 -128.646 -33.1154 -1051.03 GPRESSAVG: 150000 617.855 -16.3602 -140.966 -8.81791 468.364 -66.7725 -117.779 -23.8071 -1057.11 TIMING: 150000 CPU: 3480.71, 0.023143/step Wall: 3480.71, 0.023143/step, 37.6074 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150000 6378.1798 12225.8600 5070.5603 257.1582 -113229.8002 1097.1773 2.5024 0.0000 35278.5037 -52919.8586 309.0883 -88198.3623 -52732.6055 310.4863 -12432.1894 -169.9016 456135.7260 10.3058 9.7027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES SMD 150100 -10.9441 -13.6204 5.25064 0 0 -95.4389 PRESSURE: 150100 -11704.9 -346.894 -262.649 -346.894 -11549.1 -264.252 -266.903 -237.378 -12800.7 GPRESSURE: 150100 292.687 -203.358 -140.795 -141.246 644.2 -99.5329 -232.861 -296.505 -926.759 PRESSAVG: 150100 471.412 39.5186 -73.8623 39.5186 434.987 -121.159 -76.5423 -91.354 -960.286 GPRESSAVG: 150100 477.121 41.8326 -69.2478 38.006 439.168 -111.919 -84.1637 -95.0179 -955.296 ENERGY: 150100 6407.8632 12200.0690 5048.8217 240.6571 -113358.7162 1093.6683 2.2920 0.0000 35370.4949 -52994.8500 309.8943 -88365.3449 -52805.0867 309.6444 -12018.2510 3.3761 455185.2004 -17.9623 -13.0024 SMD 150200 -10.7844 -13.5982 5.10392 0 0 -85.3145 PRESSURE: 150200 -11752.8 -173.981 68.7477 -173.981 -12155 297.089 64.0833 316.843 -13037.3 GPRESSURE: 150200 393.716 -219.037 127.216 -249.014 117.704 227.54 18.1045 202.363 -1147.32 PRESSAVG: 150200 559.251 -43.8235 80.4198 -43.8235 542.547 -42.7295 75.9491 -14.5567 -1020.59 GPRESSAVG: 150200 557.893 -38.0421 83.3932 -37.9688 535.52 -48.1815 71.3085 -23.6945 -1022.17 ENERGY: 150200 6447.2053 12190.6898 5059.2958 239.1364 -113308.2490 1193.5309 1.8265 0.0000 35195.6650 -52980.8993 308.3625 -88176.5643 -52799.2348 309.5009 -12315.0275 -211.9665 454802.7820 27.0676 23.7485 SMD 150300 -10.4847 -12.9733 5.33612 0 0 -101.517 PRESSURE: 150300 -11992.1 84.558 -352.544 84.558 -12378.9 -279.004 -350.504 -266.627 -12498.7 GPRESSURE: 150300 488.302 207.73 -285.793 -86.8962 -36.913 -230.106 -9.6544 -73.9308 -840.18 PRESSAVG: 150300 522.488 69.1438 -48.3527 69.1438 371.957 -76.6676 -48.7143 -61.4409 -918.449 GPRESSAVG: 150300 520.906 63.1036 -62.9712 62.4934 379.245 -75.0598 -42.1957 -58.1888 -922.083 ENERGY: 150300 6347.9993 12341.5913 5002.5806 257.7165 -113419.4905 1126.2128 1.2090 0.0000 35334.1900 -53007.9910 309.5762 -88342.1810 -52819.4750 310.2984 -12289.8925 -129.5973 454963.7170 -8.0016 -7.3106 SMD 150400 -10.1982 -12.3353 5.26245 0 0 -96.468 PRESSURE: 150400 -11891.6 69.3495 -45.8241 69.3495 -11406.3 -365.129 -36.1327 -347.896 -11979.2 GPRESSURE: 150400 640.224 18.944 -33 40.2256 712.084 -277.116 106.976 -232.011 -450.822 PRESSAVG: 150400 593.079 21.3421 31.6125 21.3421 507.638 -112.931 36.4285 -99.3323 -1065.81 GPRESSAVG: 150400 593.157 24.9984 41.9487 18.771 503.45 -118.172 29.9424 -102.51 -1069.23 ENERGY: 150400 6418.1284 12212.9334 5032.8555 233.8780 -113646.3258 1357.9142 1.3318 0.0000 35306.8756 -53082.4090 309.3369 -88389.2846 -52898.6967 310.3161 -11759.0487 300.4955 453365.0201 11.6338 9.1271 SMD 150500 -10.0421 -12.283 5.35604 0 0 -103.04 PRESSURE: 150500 -11553.3 226.487 -258.568 226.487 -11558.3 -59.4082 -252.115 -32.0509 -13511.6 GPRESSURE: 150500 683.848 155.447 -113.17 146.228 492.503 49.6455 -132.899 -16.0972 -1477.95 PRESSAVG: 150500 501.68 -26.7785 39.3556 -26.7785 518.224 -163.377 46.2351 -141.074 -1048.85 GPRESSAVG: 150500 502.487 -35.9336 31.1495 -18.068 522.446 -159.805 46.6618 -134.591 -1043.13 ENERGY: 150500 6405.0936 12157.0047 5055.8878 258.1013 -113424.4763 1111.9342 1.7664 0.0000 35309.0173 -53125.6710 309.3556 -88434.6882 -52939.7849 310.2492 -12207.7210 -100.5346 454392.0553 -9.6499 -6.0650 SMD 150600 -10.1003 -12.2771 5.24034 0 0 -95.071 PRESSURE: 150600 -11824.6 82.568 192.625 82.568 -11801 68.6249 196.839 92.8785 -13360.6 GPRESSURE: 150600 430.818 -1.58549 93.4056 -91.8565 354.412 36.0426 121.773 114.092 -1253.2 PRESSAVG: 150600 546.451 -58.825 85.606 -58.825 517.387 15.92 90.8462 40.8396 -1038.45 GPRESSAVG: 150600 556.514 -54.7327 91.8555 -64.2473 512.359 16.9291 93.6846 28.3038 -1034.98 ENERGY: 150600 6512.1502 12269.9285 5064.2619 245.4664 -113467.3250 1125.3284 1.5488 0.0000 35197.2052 -53051.4355 308.3760 -88248.6407 -52864.6575 309.4990 -12328.7242 -155.9890 454350.8952 8.4623 11.2965 SMD 150700 -10.1487 -12.6053 5.5476 0 0 -116.488 PRESSURE: 150700 -11589.4 181.149 226.072 181.149 -11647.9 23.0795 228.732 48.1725 -12844.3 GPRESSURE: 150700 464.802 -25.7946 256.739 -33.4058 512.282 64.4232 88.1416 150.523 -1026.99 PRESSAVG: 150700 658.924 -43.9197 21.0063 -43.9197 502.601 -104.978 23.1738 -79.3147 -1134 GPRESSAVG: 150700 643.637 -46.6841 28.2679 -35.6274 511.189 -100.552 22.5031 -73.9136 -1135.93 ENERGY: 150700 6424.5748 12236.3007 5053.5114 230.6165 -113314.5603 1095.9472 1.5587 0.0000 35212.9980 -53059.0530 308.5144 -88272.0510 -52874.7314 309.0463 -12027.1800 -16.6341 454845.3580 9.1737 6.2970 SMD 150800 -10.2276 -13.0004 5.39646 0 0 -106.057 PRESSURE: 150800 -11633.7 47.7918 -61.0873 47.7918 -11737.9 -74.9297 -62.7989 -50.9491 -13040 GPRESSURE: 150800 478.104 -220.517 70.532 -40.909 263.838 -92.296 -0.307244 -56.7537 -1040.56 PRESSAVG: 150800 483.131 -60.5453 124.928 -60.5453 490.905 -99.6518 124.853 -74.0525 -1058.71 GPRESSAVG: 150800 491.873 -63.3592 116.627 -67.8366 490.612 -103.637 121.571 -75.9374 -1055.68 ENERGY: 150800 6474.7376 12158.5987 5033.1349 242.3074 -113313.7177 1024.7335 1.3118 0.0000 35450.6774 -52928.2164 310.5968 -88378.8938 -52736.2834 309.5496 -12137.2249 -99.5404 455766.7588 -28.2242 -24.3977 SMD 150900 -10.3267 -13.3725 5.47165 0 0 -111.35 PRESSURE: 150900 -11982.6 -362.78 109.873 -362.78 -11713.8 -81.9037 111.429 -57.3035 -13486.7 GPRESSURE: 150900 424.087 -192.594 68.5765 -234.116 374.25 -54.9551 59.0377 -139.885 -1268.95 PRESSAVG: 150900 472.29 -112.319 112.892 -112.319 515.675 -89.4364 111.491 -65.5301 -1015.04 GPRESSAVG: 150900 482.38 -100.496 116.146 -109.83 520.66 -90.0706 115.154 -55.8 -1019 ENERGY: 150900 6471.6143 12163.7435 5072.0317 239.7813 -113360.0668 1098.4087 1.1069 0.0000 35414.2081 -52899.1722 310.2773 -88313.3803 -52712.9332 310.2262 -12394.3549 -156.8699 455335.4946 -9.0248 -5.3190 SMD 151000 -10.8127 -13.4142 5.27215 0 0 -97.559 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 151000 -12345.1 272.824 336.125 272.824 -12516.8 331.531 336.212 348.144 -13646.1 GPRESSURE: 151000 326.98 335.464 235.225 82.2767 245.16 159.054 224.901 142.749 -1176.01 PRESSAVG: 151000 605.232 -45.0771 96.6721 -45.0771 449.633 -64.4546 96.9574 -44.063 -1077.49 GPRESSAVG: 151000 595.047 -51.2392 91.7454 -43.1274 446.845 -59.618 82.8446 -58.1081 -1071.09 TIMING: 151000 CPU: 3503.78, 0.0230721/step Wall: 3503.78, 0.0230721/step, 37.4858 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 151000 6503.4677 12288.4475 5071.8803 252.1366 -113455.5076 1200.5185 0.8247 0.0000 35212.3235 -52925.9089 308.5085 -88138.2323 -52743.9047 309.9216 -12835.9880 -201.2902 455487.7088 -7.5402 -9.7318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE AT STEP 151000 WRITING COORDINATES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART VELOCITIES SMD 151100 -10.7849 -13.2158 5.27572 0 0 -97.8764 PRESSURE: 151100 -11670 289.095 285.139 289.095 -12279.7 -218.002 283.833 -205.689 -13331.3 GPRESSURE: 151100 693.158 67.9749 94.9354 87.182 385.155 -178.451 144.078 -110.966 -1102.25 PRESSAVG: 151100 601.744 60.9466 148.107 60.9466 424.347 29.6899 143.986 45.5502 -1019.22 GPRESSAVG: 151100 592.099 60.0771 149.074 52.5505 418.106 23.5541 158.655 58.132 -1029.41 ENERGY: 151100 6410.2078 12227.8190 5100.0437 245.7842 -113514.5719 1296.7559 0.6704 0.0000 35292.3165 -52940.9744 309.2093 -88233.2909 -52749.5741 310.6940 -12427.0082 -7.9797 455119.6635 2.2895 -6.4003 SMD 151200 -11.0365 -13.1807 5.21837 0 0 -93.9615 PRESSURE: 151200 -11224.4 -36.0138 324.929 -36.0138 -12063.2 83.8515 308.348 106.986 -13289.8 GPRESSURE: 151200 1037.19 -31.5304 220.686 -13.8248 316.464 -152.294 104.291 38.7276 -935.441 PRESSAVG: 151200 660.202 60.3156 86.8285 60.3156 464.439 -74.1024 77.9634 -54.9663 -1124.58 GPRESSAVG: 151200 662.066 62.1147 95.5082 64.2425 459.693 -62.5923 79.1175 -52.2204 -1124.89 ENERGY: 151200 6440.9078 12247.0756 5039.9123 254.9239 -113390.0491 1199.2446 2.3154 0.0000 35273.1960 -52932.4734 309.0418 -88205.6694 -52749.7698 310.2564 -12192.4748 139.4040 454881.2254 0.0216 -1.0433 SMD 151300 -10.625 -13.1988 5.01583 0 0 -79.9587 PRESSURE: 151300 -11579.1 -169.832 122.249 -169.832 -11480 133.864 112.729 144.477 -13316.6 GPRESSURE: 151300 485.702 -93.7763 134.543 59.6595 563.873 60.1964 79.7638 135.933 -1177.14 PRESSAVG: 151300 692.492 63.1732 24.7708 63.1732 498.24 -94.0078 9.33912 -79.4659 -1184.69 GPRESSAVG: 151300 695.109 69.7344 20.7052 59.4728 502.121 -100.58 -0.838658 -92.3464 -1183.06 ENERGY: 151300 6409.2894 12122.2849 5069.8650 234.7626 -113180.3867 1029.5157 0.8639 0.0000 35381.6486 -52932.1565 309.9920 -88313.8051 -52748.7217 310.1343 -12125.2240 -42.5210 455992.1751 2.0145 4.7220 SMD 151400 -10.3807 -13.3836 5.12762 0 0 -87.7953 PRESSURE: 151400 -11264.6 187.031 -33.2162 187.031 -11893.4 -88.6208 -37.1203 -82.0616 -13142.2 GPRESSURE: 151400 733.812 102.077 -43.2502 120.506 221.338 33.1097 39.6434 173.567 -1066.03 PRESSAVG: 151400 493.079 -28.0076 119.856 -28.0076 510.784 -79.5522 113.185 -72.2469 -1060.17 GPRESSAVG: 151400 493.332 -29.99 118.646 -26.4612 508.761 -89.8971 121.622 -65.4796 -1058.44 ENERGY: 151400 6440.5709 12396.8347 5059.6807 250.9719 -113442.6134 1172.5431 0.5521 0.0000 35175.5545 -52945.9056 308.1863 -88121.4600 -52755.9462 310.2761 -12100.0704 -36.9600 455477.7005 -18.7700 -18.7812 SMD 151500 -11.036 -13.192 5.40548 0 0 -107.17 PRESSURE: 151500 -11550.8 220.881 107.503 220.881 -12180.6 18.966 106.438 35.3979 -13432.7 GPRESSURE: 151500 494.447 159.564 209.098 -114.731 318.322 -59.462 207.655 199.974 -1351.62 PRESSAVG: 151500 650.959 21.4007 111.288 21.4007 413.915 0.553159 108.647 11.2791 -1035.68 GPRESSAVG: 151500 653.34 16.313 115.026 24.052 419.396 6.23439 109.856 6.65713 -1033.48 ENERGY: 151500 6401.9296 12280.9763 5052.8403 276.4257 -113172.7444 883.4588 0.5916 0.0000 35258.3331 -53018.1890 308.9116 -88276.5221 -52840.2675 309.8211 -12388.0488 -179.6160 454782.8231 9.7297 13.0852 SMD 151600 -11.2511 -12.9797 5.6572 0 0 -124.728 PRESSURE: 151600 -11831.3 -628.285 141.794 -628.285 -11223.6 -108.852 146.571 -92.8045 -13136.3 GPRESSURE: 151600 549.679 -324.206 97.3855 -426.283 992.935 -123.34 43.1277 11.2592 -943.367 PRESSAVG: 151600 658.454 -147.37 86.9354 -147.37 405.828 -33.762 90.8927 -17.8112 -1066.99 GPRESSAVG: 151600 668.169 -146.123 80.2541 -143.182 407.342 -35.1528 95.2683 -14.8348 -1072.06 ENERGY: 151600 6432.4412 12346.1634 5018.2686 259.5187 -113321.5771 1098.9175 0.9372 0.0000 35299.5483 -52865.7822 309.2727 -88165.3305 -52683.3698 310.3549 -12063.7355 199.7492 454908.6456 -0.9015 1.1507 SMD 151700 -11.2413 -12.9792 5.73903 0 0 -130.484 PRESSURE: 151700 -11407.2 -262.208 -56.9451 -262.208 -12288.5 -224.031 -49.884 -209.101 -13533.8 GPRESSURE: 151700 923.803 -22.2233 -11.0239 -0.8451 397.551 -163.299 -79.6165 22.9447 -1208.97 PRESSAVG: 151700 592.791 -146.73 110.559 -146.73 523.598 -22.4709 115.113 -7.59248 -1145.41 GPRESSAVG: 151700 588.813 -140.596 112.411 -155.518 520.845 -15.5808 103.95 -1.14301 -1143.43 ENERGY: 151700 6419.7018 12237.1611 5087.4923 252.3315 -113233.0734 1151.5953 0.9200 0.0000 35286.2262 -52797.6452 309.1560 -88083.8714 -52620.4857 310.4495 -12409.8346 37.4627 454772.0332 -9.6740 -11.2566 SMD 151800 -10.8243 -13.2552 5.94819 0 0 -145.085 PRESSURE: 151800 -11234.1 91.3574 -62.6509 91.3574 -11670 -314.811 -53.7018 -300.041 -13380.9 GPRESSURE: 151800 789.042 -8.53929 103.423 36.9842 550.942 -287.647 -66.0202 -363.379 -1264.65 PRESSAVG: 151800 714.902 -186.027 -3.87074 -186.027 446.872 -111.705 4.08801 -93.9862 -1213.06 GPRESSAVG: 151800 712.662 -198.527 4.11792 -189.977 439.999 -105.052 3.73077 -95.1032 -1217 ENERGY: 151800 6386.6599 12288.4055 5131.1185 238.7078 -113062.0034 1081.3068 1.0034 0.0000 35053.1706 -52881.6308 307.1141 -87934.8014 -52689.6032 309.2644 -12095.0223 25.1111 455795.7404 -17.0961 -21.4459 SMD 151900 -10.5784 -12.916 5.37862 0 0 -105.582 PRESSURE: 151900 -11639.1 -1.37848 -131.587 -1.37848 -12203.1 -186.261 -128.405 -159.742 -13795.9 GPRESSURE: 151900 342.99 -249.326 0.467082 -79.3394 104.777 -107.421 -36.5057 -247.878 -2006.87 PRESSAVG: 151900 747.755 27.4393 -32.3887 27.4393 490.933 -152.276 -25.4995 -134.298 -1280.06 GPRESSAVG: 151900 741.177 28.36 -40.0569 35.4783 496.834 -158.934 -18.4953 -138.572 -1269.39 ENERGY: 151900 6452.4639 12223.0231 5043.4310 245.3711 -113461.0059 1120.5994 1.4937 0.0000 35392.3281 -52982.2956 310.0856 -88374.6237 -52794.5247 310.3684 -12546.0725 -519.7017 454802.1658 -13.7892 -10.4586 SMD 152000 -10.2867 -13.1632 5.40852 0 0 -107.728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 152000 -11442.2 161.213 61.4368 161.213 -11772.4 -211.704 56.7258 -195.723 -13804.4 GPRESSURE: 152000 896.627 118.319 -190.797 -12.0954 477.425 -113.662 -11.1154 -128.439 -1522.27 PRESSAVG: 152000 781.229 65.3721 1.5633 65.3721 505.846 -182.209 0.957651 -161.742 -1297.86 GPRESSAVG: 152000 780.632 69.7164 10.2558 57.7667 503.246 -170.727 -1.00794 -163.091 -1296.89 TIMING: 152000 CPU: 3526.98, 0.0231948/step Wall: 3526.98, 0.0231948/step, 37.6787 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 152000 6333.3319 12286.2646 5075.4911 247.7254 -113197.4016 998.5664 0.6868 0.0000 35377.4831 -52877.8523 309.9555 -88255.3354 -52692.6149 310.9294 -12339.6471 -49.4049 454370.4279 -3.5950 -4.3381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE AT STEP 152000 WRITING COORDINATES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART VELOCITIES SMD 152100 -10.0388 -12.8378 5.48437 0 0 -113.068 PRESSURE: 152100 -11127.9 484.345 -64.563 484.345 -11450.2 56.3355 -65.3365 63.4273 -12585 GPRESSURE: 152100 949.547 112.858 25.1767 348.383 1023.97 -86.76 114.12 152.275 -483.825 PRESSAVG: 152100 734.821 5.31801 151.822 5.31801 429.568 -103.523 149.545 -91.1574 -1214.79 GPRESSAVG: 152100 733.276 3.60519 150.743 17.1931 424.935 -120.248 157.279 -82.155 -1215.4 ENERGY: 152100 6378.5463 12265.5641 5053.0147 256.7760 -113564.4736 1360.4852 0.3205 0.0000 35350.1177 -52899.6491 309.7157 -88249.7668 -52713.7201 310.8240 -11721.0306 496.5649 454367.8529 -16.7995 -19.0634 SMD 152200 -10.059 -12.7583 5.48717 0 0 -113.332 PRESSURE: 152200 -11489 226.132 -431.374 226.132 -12092.9 -532.338 -432.398 -517.814 -13164.7 GPRESSURE: 152200 738.779 130.736 -234.84 92.0617 297.651 -226.376 -271.094 -366.162 -1164.06 PRESSAVG: 152200 748.694 -4.3259 92.8379 -4.3259 495.837 -45.5649 92.9247 -35.6702 -1217.26 GPRESSAVG: 152200 754.153 10.0439 92.1871 -6.08184 498.729 -45.224 93.0891 -37.7799 -1223.89 ENERGY: 152200 6443.4467 12175.8792 5061.1161 247.5386 -113561.9070 1233.8478 0.7094 0.0000 35528.2491 -52871.1198 311.2764 -88399.3690 -52687.4336 310.7289 -12248.8451 -42.5423 454129.0740 9.0894 9.6646 LDB: ============= START OF LOAD BALANCING ============== 3576.02 LDB: ============== END OF LOAD BALANCING =============== 3576.02 SMD 152300 -10.0564 -12.6971 5.83363 0 0 -137.473 PRESSURE: 152300 -11916.1 -63.5212 162.004 -63.5212 -11959 -412.576 162.058 -392.02 -13368.6 GPRESSURE: 152300 375.916 -9.36409 89.0168 -215.814 376.328 -206.056 44.9628 -194.01 -1156.16 PRESSAVG: 152300 774.148 -52.4157 108.769 -52.4157 462.375 -12.6747 106.291 5.6582 -1206.84 GPRESSAVG: 152300 767.714 -58.1241 99.9553 -57.2809 460.666 -1.31194 104.388 -0.22981 -1203.51 ENERGY: 152300 6387.4241 12297.6511 5095.6127 234.4853 -113133.7235 956.2428 1.1211 0.0000 35221.9861 -52939.2003 308.5931 -88161.1864 -52749.3120 309.9600 -12414.5533 -134.6380 454863.5743 9.8944 8.2885 LDB: ============= START OF LOAD BALANCING ============== 3578.32 LDB: TIME 3578.32 LOAD: AVG 1.53232 MAX 1.57674 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25025 LDB: TIME 3578.32 LOAD: AVG 1.53232 MAX 1.57674 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25025 LDB: ============== END OF LOAD BALANCING =============== 3578.32 SMD 152400 -9.71205 -13.0257 5.71056 0 0 -128.992 PRESSURE: 152400 -11905.2 242.182 -261.421 242.182 -11958.7 -182.045 -262.992 -167.719 -13653.7 GPRESSURE: 152400 405.633 133.552 -341.639 149.946 112.555 -169.986 37.0271 21.4165 -1386.8 PRESSAVG: 152400 634.749 -74.1919 26.6354 -74.1919 513.659 -39.6843 24.4617 -26.0412 -1153.87 GPRESSAVG: 152400 631.308 -73.0825 23.1492 -82.8464 513.637 -44.0576 26.3671 -26.7811 -1151.55 ENERGY: 152400 6457.0458 12214.3589 5028.5360 247.5720 -113434.6792 1118.6973 0.6912 0.0000 35448.8063 -52918.9716 310.5804 -88367.7779 -52727.6852 310.2438 -12505.8659 -289.5371 454873.6527 -1.8198 -2.1999 SMD 152500 -9.88004 -13.0172 5.78633 0 0 -134.326 PRESSURE: 152500 -11082.1 -44.9919 157.364 -44.9919 -11391.8 167.248 157.688 178.755 -12679.8 GPRESSURE: 152500 682.939 88.0125 178.402 155.848 504.278 141.769 252.511 123.026 -734.834 PRESSAVG: 152500 646.934 42.4186 75.819 42.4186 359.123 -80.4054 75.1833 -66.8824 -988.337 GPRESSAVG: 152500 649.37 38.0142 82.0157 53.3691 354.94 -91.1613 78.9294 -67.0243 -999.303 ENERGY: 152500 6442.0869 12172.5533 5027.3467 237.4135 -112891.1771 835.6913 1.2996 0.0000 35284.3494 -52890.4365 309.1395 -88174.7859 -52698.5747 310.0199 -11717.8901 150.7946 455140.3318 5.9067 1.6692 SMD 152600 -10.6149 -12.5373 5.79798 0 0 -135.205 PRESSURE: 152600 -11646.6 -144.251 154.055 -144.251 -12304.4 -274.945 157.914 -252.107 -12919.1 GPRESSURE: 152600 245.797 -182.041 336.052 -177.509 -47.2681 -205.744 87.7057 -160.762 -1117.55 PRESSAVG: 152600 611.065 -17.9018 50.6589 -17.9018 403.071 -133.174 52.1993 -114.925 -1024.91 GPRESSAVG: 152600 615.983 -22.276 51.551 -6.99025 408.141 -132.544 48.0425 -115.456 -1029.62 ENERGY: 152600 6388.8559 12249.7131 5005.7753 234.2566 -112995.1101 954.4840 1.8037 0.0000 35281.5377 -52878.6837 309.1149 -88160.2214 -52684.9347 310.1327 -12290.0528 -306.3405 455834.5095 -3.5929 -1.8306 SMD 152700 -10.0981 -11.7866 5.75839 0 0 -132.524 PRESSURE: 152700 -10985.8 -41.2845 -23.412 -41.2845 -10973.6 -373.117 -22.1809 -350.961 -12530.1 GPRESSURE: 152700 975.733 -134.101 -2.66446 -109.181 908.18 -267.316 64.6888 -270.774 -645.999 PRESSAVG: 152700 532.119 -70.8142 95.7957 -70.8142 450.941 -45.7824 98.4943 -20.7507 -1082.78 GPRESSAVG: 152700 525.769 -71.4744 92.2885 -84.1188 460.352 -32.3194 98.8738 -27.5594 -1076.92 ENERGY: 152700 6466.0178 12240.0383 5069.1933 244.6824 -113138.8387 1151.0310 2.0438 0.0000 35140.2185 -52825.6136 307.8767 -87965.8321 -52639.5036 309.3603 -11496.5122 412.6383 455599.5347 -33.2403 -30.2661 SMD 152800 -9.68587 -12.0046 5.67252 0 0 -126.627 PRESSURE: 152800 -12491 100.572 223.51 100.572 -11788.3 20.5622 223.372 48.2443 -13376 GPRESSURE: 152800 -97.7765 -70.0604 227.932 79.1849 175.589 -206.974 186.785 -339.279 -1462.5 PRESSAVG: 152800 616.685 -49.3926 60.1128 -49.3926 479.446 -19.6884 59.1099 6.32809 -1024.61 GPRESSAVG: 152800 627.884 -61.4224 63.7654 -41.3967 471.372 -30.998 48.7575 20.7232 -1026.39 ENERGY: 152800 6425.0102 12148.8545 5009.1815 244.8198 -113125.4039 899.0220 2.7347 0.0000 35542.2142 -52853.5670 311.3988 -88395.7812 -52655.8860 309.5986 -12551.7697 -461.5639 455600.9738 23.8418 24.2892 SMD 152900 -9.52992 -12.6275 5.63181 0 0 -123.868 PRESSURE: 152900 -11531.1 112.799 219.542 112.799 -11822.2 260.338 221.294 288.509 -12908.2 GPRESSURE: 152900 924.973 -43.2195 268.439 89.3851 658.427 -36.5481 95.0814 84.5984 -740.895 PRESSAVG: 152900 695.791 -48.1177 62.5915 -48.1177 565.107 0.722946 62.3128 28.5409 -1280.32 GPRESSAVG: 152900 692.602 -41.7498 55.5975 -45.1987 564.107 9.9019 73.7654 27.1467 -1268.62 ENERGY: 152900 6548.2638 12304.8183 4989.2085 221.7622 -113226.6587 1117.6184 2.9247 0.0000 35176.2144 -52865.8484 308.1921 -88042.0628 -52686.3967 310.3333 -12087.1764 280.8350 455521.8542 -6.4756 -3.9704 SMD 153000 -10.0054 -12.6099 5.50637 0 0 -115.222 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 153000 -11603.9 -267.769 -18.6166 -267.769 -12101.8 -118.657 -18.7255 -96.6114 -13107 GPRESSURE: 153000 755.894 -281.986 47.0769 -421.27 419.754 -100.982 23.6409 -55.491 -1158.51 PRESSAVG: 153000 645.408 -19.3239 -8.65069 -19.3239 479.586 -48.0269 -8.10687 -21.6272 -1094 GPRESSAVG: 153000 645.405 -16.5043 -0.306588 -27.3214 481.031 -52.0051 -14.2686 -30.7479 -1113.45 TIMING: 153000 CPU: 3550.04, 0.0230619/step Wall: 3550.04, 0.0230619/step, 37.4563 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 153000 6390.1614 12153.6699 5036.9975 240.1370 -113471.2459 1065.5666 1.2947 0.0000 35534.4886 -53048.9302 311.3311 -88583.4188 -52857.1872 309.7448 -12270.8885 5.7129 455208.6415 10.3307 4.3300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE AT STEP 153000 WRITING COORDINATES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART VELOCITIES SMD 153100 -9.92117 -12.8564 5.42418 0 0 -109.581 PRESSURE: 153100 -11631.7 243.159 -96.8559 243.159 -11861.2 -386.667 -99.7533 -374.457 -13285.7 GPRESSURE: 153100 425.67 118.665 209.033 -4.85954 355.561 -405.463 67.9243 -312.257 -1444.08 PRESSAVG: 153100 631.416 -162.999 154.051 -162.999 431.145 -95.0825 151.609 -76.9858 -1052.72 GPRESSAVG: 153100 629.263 -154.269 156.511 -172.986 430.676 -106.055 148.11 -75.1669 -1049.15 ENERGY: 153100 6440.1214 12235.5324 5104.8151 237.8391 -113358.8313 1079.8526 0.3892 0.0000 35141.6416 -53118.6401 307.8892 -88260.2816 -52934.4177 309.9503 -12259.5043 -220.9482 455426.0459 3.2802 3.5957 SMD 153200 -10.5715 -12.4568 5.7836 0 0 -134.623 PRESSURE: 153200 -11146.5 -8.91063 177.806 -8.91063 -11344.8 22.7161 184.722 21.809 -12839.4 GPRESSURE: 153200 658.304 -199.164 32.0787 -152.62 628.864 -4.76383 266.401 134.839 -950.572 PRESSAVG: 153200 603.343 -143.692 108.468 -143.692 457.521 -27.8132 108.079 -21.3558 -1149.15 GPRESSAVG: 153200 607.705 -148.822 95.6144 -130.434 445.281 -13.2536 103.34 -17.9712 -1144.96 ENERGY: 153200 6340.5783 12170.3173 5058.9935 250.2042 -113397.8029 1182.6819 0.4011 0.0000 35155.8166 -53238.8100 308.0134 -88394.6266 -53047.0886 309.4038 -11776.8816 112.1987 454942.5693 -29.4297 -30.6583 SMD 153300 -10.4539 -12.6468 5.21223 0 0 -94.9941 PRESSURE: 153300 -11945.4 -174.594 265.456 -174.594 -11692 171.833 277.136 160.191 -13334.6 GPRESSURE: 153300 272.3 -190.298 58.8642 -172.272 337.254 37.1779 145.245 116.392 -1172.93 PRESSAVG: 153300 556.616 -95.0751 77.0938 -95.0751 567.423 -16.7382 86.886 -23.2692 -1122.37 GPRESSAVG: 153300 559.937 -99.9773 89.2036 -90.1802 580.107 -25.3984 96.5955 -21.4893 -1122.48 ENERGY: 153300 6455.6362 12093.9518 5074.3614 262.4884 -113408.0290 1031.2571 1.1214 0.0000 35384.2378 -53104.9750 310.0147 -88489.2128 -52913.0684 308.9097 -12324.0233 -187.7911 455597.0453 0.5578 5.8536 SMD 153400 -10.5089 -13.2243 4.99572 0 0 -80.0204 PRESSURE: 153400 -11293.9 -22.9114 128.325 -22.9114 -11250.8 -61.169 135.551 -67.0805 -12813.5 GPRESSURE: 153400 901.821 -89.7962 106.781 -73.0247 871.607 83.704 124.823 -38.283 -710.949 PRESSAVG: 153400 616.023 -142.279 34.2955 -142.279 582.716 45.7626 42.1623 35.7227 -1200.24 GPRESSAVG: 153400 614.169 -125.866 31.7332 -147.761 580.752 41.4283 32.2324 33.3048 -1196.74 ENERGY: 153400 6357.8508 12198.3492 5106.6153 261.0531 -113422.2108 1306.8132 0.2662 0.0000 35067.4142 -53123.8488 307.2389 -88191.2630 -52932.3395 308.8375 -11786.0657 354.1596 454735.5446 -0.4997 -0.6076 SMD 153500 -10.684 -13.6765 5.52277 0 0 -116.709 PRESSURE: 153500 -11750.4 77.1837 37.9556 77.1837 -11524.2 90.3484 46.0844 90.8261 -13109 GPRESSURE: 153500 720.994 -14.4152 33.6509 76.6714 803.058 325.226 123.54 106.596 -852.773 PRESSAVG: 153500 491.355 -55.3655 104.526 -55.3655 512.947 -12.0332 110.157 -17.8767 -1045.58 GPRESSAVG: 153500 492.821 -54.0808 108.437 -58.4824 520.144 -1.10515 119.282 -21.7207 -1046.2 ENERGY: 153500 6384.8060 12212.7936 4998.8284 268.8244 -113327.8715 1195.2305 0.4625 0.0000 35058.7307 -53208.1955 307.1628 -88266.9262 -53024.5832 308.1994 -12127.8894 223.7599 454774.0794 -13.7609 -11.0793 SMD 153600 -10.6472 -13.3823 5.19449 0 0 -93.9696 PRESSURE: 153600 -12633.1 -290.36 -17.1429 -290.36 -12380.2 -124.312 -4.11876 -127.086 -14391.3 GPRESSURE: 153600 -334.285 -64.3353 -218.348 -23.2517 -110.52 4.05709 3.82046 -217.484 -2112.57 PRESSAVG: 153600 657.313 -46.2835 28.2462 -46.2835 620.799 -19.359 37.6042 -20.4239 -1193.53 GPRESSAVG: 153600 654.986 -60.6621 14.4696 -43.8206 607.473 -36.1398 34.2553 -8.91778 -1189.81 ENERGY: 153600 6529.5007 12166.4363 5041.3184 235.2557 -113154.5098 926.2674 1.0298 0.0000 35107.2876 -53147.4140 307.5882 -88254.7016 -52963.5515 308.2705 -13134.8713 -852.4587 456308.8590 28.1953 24.2177 SMD 153700 -10.0871 -13.2326 5.47562 0 0 -113.572 PRESSURE: 153700 -11757.9 -464.189 -204.951 -464.189 -11433.9 -444.698 -196.245 -436.398 -13499.2 GPRESSURE: 153700 919.034 -212.7 128.566 -309.977 715.358 -217.901 179.7 -143.258 -1084.06 PRESSAVG: 153700 604.144 -85.4674 14.7889 -85.4674 566.193 -178.872 24.8698 -174.849 -1119.88 GPRESSAVG: 153700 601.104 -79.7527 20.2001 -70.7045 571.91 -167.92 27.3596 -176.35 -1130.2 ENERGY: 153700 6392.9236 12134.1955 5053.3565 252.1745 -113388.9058 1163.2991 0.8006 0.0000 35262.1334 -53130.0227 308.9449 -88392.1560 -52944.9577 308.8782 -12230.3308 183.4432 454550.1188 16.8202 14.2713 SMD 153800 -9.91425 -12.9232 5.19348 0 0 -94.0384 PRESSURE: 153800 -11233.4 -50.246 -191.869 -50.246 -11007.2 -246.023 -188.028 -235.329 -13996.5 GPRESSURE: 153800 746.522 83.1686 -139.293 -148.887 953.51 -70.1771 -31.2876 -73.5943 -1622.05 PRESSAVG: 153800 527.46 -145.421 -31.198 -145.421 744.997 -160.862 -25.0936 -151.08 -1244.57 GPRESSAVG: 153800 527.096 -139.624 -28.0288 -163.233 743.155 -160.941 -26.5223 -155.886 -1232.18 ENERGY: 153800 6317.3361 12292.9436 5060.8958 247.3148 -113143.1481 939.2835 0.9451 0.0000 35121.2605 -53163.1686 307.7106 -88284.4292 -52976.2537 309.0465 -12079.0307 25.9935 454833.4800 9.2957 12.6911 SMD 153900 -9.68456 -12.5657 5.1383 0 0 -90.2743 PRESSURE: 153900 -11687 -286.903 289.524 -286.903 -11346.3 96.9562 296.718 106.123 -13626.6 GPRESSURE: 153900 308.176 -144.978 178.637 10.1789 842.563 129.79 101.283 209.133 -1237.27 PRESSAVG: 153900 452.662 -171.297 50.552 -171.297 766.174 -155.701 57.3308 -147.905 -1257.14 GPRESSAVG: 153900 451.358 -177.949 54.8969 -159.482 772.199 -156.976 44.8765 -149.436 -1255.66 ENERGY: 153900 6353.2705 12129.4525 5019.1934 253.2210 -113463.2571 1135.0101 1.1284 0.0000 35452.9885 -53118.9928 310.6170 -88571.9812 -52931.0738 309.7790 -12219.9703 -28.8442 455015.5225 -12.7699 -10.7018 SMD 154000 -9.56655 -12.6925 5.23931 0 0 -97.3614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 154000 -11388.3 -452.308 242.939 -452.308 -11365.6 -438.73 246.084 -428.083 -12626.1 GPRESSURE: 154000 823.418 -211.74 228.466 -199.853 724.812 -325.965 333.142 -389.816 -574.49 PRESSAVG: 154000 579.325 -110.303 55.6052 -110.303 630.665 -73.2193 62.4192 -64.6478 -1122.56 GPRESSAVG: 154000 580.64 -114.144 54.497 -105.417 624.451 -69.7629 65.8919 -59.7574 -1125.87 TIMING: 154000 CPU: 3573.12, 0.023076/step Wall: 3573.12, 0.023076/step, 37.4728 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 154000 6364.4758 12280.4040 5071.5264 261.0562 -113526.1062 1370.4875 0.9476 0.0000 35087.9553 -53089.2534 307.4188 -88177.2087 -52908.9011 309.6281 -11793.3456 324.5800 455156.5493 29.1429 26.4062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE AT STEP 154000 WRITING COORDINATES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART VELOCITIES SMD 154100 -10.136 -12.7379 5.08316 0 0 -86.5816 PRESSURE: 154100 -12182.4 -289.35 -55.3246 -289.35 -11362.3 -70.3401 -58.4186 -54.6883 -13418.7 GPRESSURE: 154100 219.417 -211.31 41.7238 -42.6562 550.6 -81.5795 111.685 -63.8755 -1321.2 PRESSAVG: 154100 546.966 -182.876 57.1549 -182.876 595.478 -28.4884 59.1552 -15.3118 -1164.8 GPRESSAVG: 154100 544.402 -179.427 46.6285 -198.628 598.662 -35.987 67.8906 -23.489 -1166.75 ENERGY: 154100 6366.8917 12071.4115 5048.1597 231.3821 -113485.7205 1199.9081 1.0001 0.0000 35408.6209 -53158.3462 310.2283 -88566.9672 -52979.1761 309.0539 -12321.1353 -183.7267 454433.3645 -7.4510 -7.8965 SMD 154200 -10.6325 -12.9889 5.40678 0 0 -109.136 PRESSURE: 154200 -11132.6 -424.389 224.227 -424.389 -10741.1 -557.207 222.03 -547.578 -13136.7 GPRESSURE: 154200 1003.98 -268.753 185.505 -14.1561 941.642 -357.278 141.22 -324.197 -1053.44 PRESSAVG: 154200 567.602 -142.336 138.147 -142.336 617.817 -107.084 135.616 -97.1664 -1140 GPRESSAVG: 154200 567.119 -148.896 145.073 -136.981 617.651 -98.1664 131.703 -95.4515 -1130.12 ENERGY: 154200 6309.3707 12188.9515 5043.2429 244.0941 -113368.7165 1159.1277 0.5638 0.0000 35269.8694 -53153.4965 309.0127 -88423.3659 -52967.3042 309.2523 -11670.1276 297.3962 455151.0271 15.1385 18.2179 SMD 154300 -10.2651 -12.8405 5.34287 0 0 -104.766 PRESSURE: 154300 -11719.5 -48.7772 -211.849 -48.7772 -11969.5 -3.17857 -207.36 -0.043915 -13372.8 GPRESSURE: 154300 272.879 79.2098 -29.9266 12.709 183.84 -9.78776 -97.6179 -5.12963 -1216.39 PRESSAVG: 154300 443.591 -175.723 96.6957 -175.723 547.656 -154.872 97.7612 -148.493 -1043.72 GPRESSAVG: 154300 449.692 -162.581 102.588 -178.899 555.899 -161.85 101.831 -150.928 -1047.84 ENERGY: 154300 6386.2158 12123.9245 5077.4029 249.0004 -113166.9311 909.7769 0.6077 0.0000 35153.5978 -53266.4051 307.9940 -88420.0028 -53081.7541 309.0655 -12353.9672 -253.2230 455519.7020 -17.4925 -14.0829 SMD 154400 -10.392 -12.8447 5.35765 0 0 -105.861 PRESSURE: 154400 -11394.2 -279.025 -245.374 -279.025 -12012.4 -407.625 -245.67 -397.156 -12900.9 GPRESSURE: 154400 1070.79 -179.159 -54.5863 -201.102 614.001 -141.546 -30.8685 -363.189 -590.707 PRESSAVG: 154400 511.48 -85.2613 32.0913 -85.2613 560.649 -193.721 33.3325 -189.207 -1012.15 GPRESSAVG: 154400 516.717 -99.6655 23.5778 -77.6064 556.36 -181.774 36.7319 -192.67 -1016.66 ENERGY: 154400 6348.7032 12339.7921 5040.7676 241.9813 -113445.9432 1337.1050 0.7767 0.0000 34941.7125 -53195.1048 306.1376 -88136.8174 -53013.9004 308.3121 -12102.4774 364.6961 455002.1907 19.9930 18.8066 SMD 154500 -10.2163 -13.2012 5.38676 0 0 -107.954 PRESSURE: 154500 -11786.1 -234.313 -236.329 -234.313 -11735.1 -232.919 -235.703 -228.867 -13966.8 GPRESSURE: 154500 522.526 -70.9459 -49.8966 -235.584 326.703 -210.076 -105.939 -183.197 -1511.04 PRESSAVG: 154500 533.649 -73.2921 -63.4501 -73.2921 541.793 -123.353 -65.2476 -113.985 -1078.85 GPRESSAVG: 154500 534.812 -71.614 -59.3978 -79.9738 536.397 -134.535 -69.1758 -109.335 -1080.3 ENERGY: 154500 6484.3186 12294.8429 5013.2465 251.1481 -113432.6562 1227.4102 0.3457 0.0000 34941.7028 -53219.6414 306.1375 -88161.3442 -53039.8883 308.5699 -12496.0193 -220.6022 455101.1961 -1.1341 -3.0294 SMD 154600 -9.86942 -12.9317 5.21233 0 0 -95.9043 PRESSURE: 154600 -12126.8 -94.9511 50.6413 -94.9511 -11248.5 -243.309 54.0738 -229.724 -13308.8 GPRESSURE: 154600 423.817 -308.486 123.14 -120.576 648.76 -208.933 21.5027 -325.531 -1300.88 PRESSAVG: 154600 515.006 -109.511 33.1371 -109.511 557.049 -88.2436 34.9934 -78.0134 -992.134 GPRESSAVG: 154600 500.295 -112.45 38.9437 -100.471 561.497 -84.8074 42.0486 -77.3401 -988.529 ENERGY: 154600 6386.8541 12079.4769 5024.7165 249.5559 -113089.9846 1042.9628 1.0061 0.0000 35151.1147 -53154.2977 307.9722 -88305.4124 -52971.7124 308.6674 -12228.0260 -76.1015 454917.0562 26.6401 24.4208 SMD 154700 -9.91785 -12.8494 5.67128 0 0 -127.86 PRESSURE: 154700 -11368.3 77.1742 -337.939 77.1742 -11214.2 -308.683 -338.339 -297.755 -12989.1 GPRESSURE: 154700 1243.87 -65.5468 -326.881 31.9958 810.164 -251.926 -267.591 -290.067 -932.842 PRESSAVG: 154700 576.341 -223.18 2.13648 -223.18 684.338 -90.7862 3.83552 -80.9952 -1164.56 GPRESSAVG: 154700 586.922 -223.268 -13.2187 -226.508 682.081 -81.3855 4.61244 -78.6257 -1162.63 ENERGY: 154700 6381.5026 12169.7278 5038.9466 259.7631 -113493.3514 1336.5339 0.4621 0.0000 35223.2334 -53083.1820 308.6041 -88306.4154 -52905.4626 308.8152 -11857.2280 373.7294 454386.1379 32.0396 35.4584 SMD 154800 -10.0238 -12.6753 5.65885 0 0 -127.067 PRESSURE: 154800 -11831.5 -393.299 -298.241 -393.299 -11456.1 -229.963 -303.723 -212.994 -13450.5 GPRESSURE: 154800 632.339 -323.3 -114.276 -291.126 709.601 -225.954 -298.722 -133.265 -1447.21 PRESSAVG: 154800 556.391 -87.988 -67.6812 -87.988 544.52 -61.9871 -71.031 -45.5722 -1216.35 GPRESSAVG: 154800 547.555 -74.8413 -52.1474 -80.4188 545.81 -63.975 -86.8039 -44.7219 -1217.37 ENERGY: 154800 6404.1174 12376.6471 5046.7977 247.7745 -113638.0253 1339.1059 1.0778 0.0000 35175.6967 -53046.8082 308.1876 -88222.5049 -52865.2630 309.4979 -12246.0469 -35.0883 455559.0350 -38.4794 -41.3353 SMD 154900 -10.2077 -12.6222 5.59756 0 0 -122.878 PRESSURE: 154900 -11771.8 -123.735 -195.282 -123.735 -11863.8 120.591 -202.351 140.206 -13351.3 GPRESSURE: 154900 617.049 -246.622 28.6769 -137.061 321.843 144.171 -56.1458 248.381 -1024.11 PRESSAVG: 154900 594.753 -117.272 -51.3757 -117.272 537.141 -39.5888 -58.122 -20.2972 -1097.65 GPRESSAVG: 154900 600.237 -124.571 -59.3419 -128.251 538.388 -56.8345 -51.0935 -11.7759 -1097.61 ENERGY: 154900 6385.0487 12178.4445 5047.3394 254.1842 -113252.9478 1012.8483 0.8893 0.0000 35267.3044 -53106.8890 308.9902 -88374.1934 -52925.9332 310.2617 -12328.9540 -28.4064 455352.6169 11.4146 13.6714 SMD 155000 -10.4045 -12.8164 5.81139 0 0 -137.804 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 155000 -11548.8 -428.369 -298.293 -428.369 -11549.5 -387.544 -301.516 -370.715 -13486.3 GPRESSURE: 155000 584.15 -141.074 -149.54 -188.522 323.048 -291.854 -68.8539 -458.706 -1498.57 PRESSAVG: 155000 633.027 -205.696 -41.9529 -205.696 689.975 -178.049 -47.4258 -159.689 -1280.43 GPRESSAVG: 155000 628.701 -200.347 -40.0355 -199.295 692.363 -166.921 -48.5535 -169.597 -1278.01 TIMING: 155000 CPU: 3596.27, 0.0231519/step Wall: 3596.27, 0.0231519/step, 37.5896 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 155000 6353.9997 12396.9397 5087.1657 253.5059 -113360.0805 999.7722 1.0130 0.0000 35226.9680 -53040.7162 308.6368 -88267.6843 -52851.9876 309.5739 -12194.8542 -197.1245 454944.5699 14.1916 14.3510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES SMD 155100 -10.2222 -13.1676 5.54552 0 0 -119.401 PRESSURE: 155100 -11559.4 -74.9475 -288.668 -74.9475 -11415.6 -332.476 -292.588 -314.854 -13995.7 GPRESSURE: 155100 585.192 -164.862 32.9371 136.376 616.663 -181.365 -189.132 -117.823 -1683.54 PRESSAVG: 155100 539.215 -75.5451 -72.7574 -75.5451 618.506 -64.9157 -78.5847 -46.9369 -1143.19 GPRESSAVG: 155100 535.508 -77.8333 -75.2458 -76.7135 612.553 -54.8521 -73.9593 -45.161 -1147.98 ENERGY: 155100 6337.1726 12134.1908 5064.1792 255.8686 -113055.4463 896.9357 1.4572 0.0000 35365.8262 -52999.8160 309.8534 -88365.6422 -52808.7560 309.8819 -12323.5636 -160.5608 455621.6863 4.8426 0.0281 SMD 155200 -10.5745 -13.115 5.40602 0 0 -109.778 PRESSURE: 155200 -11314.2 -7.68632 -441.051 -7.68632 -11522.7 -184.647 -446.676 -156.463 -13168.4 GPRESSURE: 155200 783.198 18.324 -10.5336 -150.012 803.624 -47.4774 -193.895 52.0057 -1002.69 PRESSAVG: 155200 436.491 -123.937 -114.709 -123.937 582.737 -73.3063 -119.025 -52.7876 -1022.97 GPRESSAVG: 155200 443.485 -126.686 -111.937 -134.27 587.651 -80.8833 -112.102 -40.573 -1023.9 ENERGY: 155200 6328.4757 12304.2740 5019.0195 237.8839 -113175.3134 1101.6513 2.0369 0.0000 35169.2511 -53012.7210 308.1311 -88181.9721 -52829.7635 309.2303 -12001.7304 194.7093 455181.9908 -1.2466 2.4131 SMD 155300 -10.9802 -13.1798 5.78611 0 0 -136.256 PRESSURE: 155300 -11418.4 -221.123 -403.372 -221.123 -11702.2 -218.761 -410.581 -189.958 -12779.5 GPRESSURE: 155300 718.789 -163.333 -103.912 -88.2086 465.536 -55.1605 -209.954 -223.503 -842.034 PRESSAVG: 155300 588.099 -56.4424 -145.29 -56.4424 647.207 -93.0962 -153.624 -65.6159 -1183.25 GPRESSAVG: 155300 587.425 -51.6423 -146.767 -60.0467 648.448 -93.901 -153.259 -77.247 -1181.17 ENERGY: 155300 6288.5509 12265.4722 5053.7876 252.2393 -113340.7571 1101.5534 1.8617 0.0000 35330.1627 -53047.1294 309.5409 -88377.2921 -52854.1949 309.2528 -11966.6967 114.0969 454893.8292 17.3532 18.2337 SMD 155400 -11.0602 -13.3648 5.55105 0 0 -119.994 PRESSURE: 155400 -11699.7 -24.1301 19.3147 -24.1301 -11765.4 137.088 20.5368 153.133 -12732.3 GPRESSURE: 155400 552.383 25.9681 25.1832 -94.7546 792.47 149.423 -17.9304 120.357 -679.371 PRESSAVG: 155400 417.498 18.3655 -40.0564 18.3655 556.421 -30.5724 -43.7118 -5.99732 -1093.41 GPRESSAVG: 155400 429.123 9.33149 -47.4443 40.682 551.811 -28.521 -45.7914 -14.3598 -1096.71 ENERGY: 155400 6285.3926 12294.0959 5056.4256 250.5857 -113090.2940 817.3112 0.8788 0.0000 35323.3509 -53062.2534 309.4812 -88385.6042 -52874.3281 308.6720 -12065.7818 221.8272 454898.6182 -39.8291 -38.5924 SMD 155500 -10.3845 -13.1005 5.32133 0 0 -104.103 PRESSURE: 155500 -12483.3 83.2796 -153.249 83.2796 -12075.1 -260.961 -151.639 -240.06 -13987.9 GPRESSURE: 155500 -96.0399 99.1717 127.646 129.119 436.596 -181.39 67.0842 -150.962 -1589 PRESSAVG: 155500 433.706 59.1399 -2.46837 59.1399 728.676 -33.6067 0.193199 -17.1951 -1080.85 GPRESSAVG: 155500 428.704 66.1024 4.99305 39.2156 729.932 -37.5469 -3.16885 -9.64079 -1080.42 ENERGY: 155500 6337.1643 12330.7565 5097.7106 254.8649 -113172.1861 973.9719 1.5081 0.0000 35110.2238 -53065.9860 307.6139 -88176.2098 -52881.9732 309.2221 -12848.7789 -416.1469 455879.7381 27.1761 26.0706 SMD 155600 -10.1735 -12.2436 5.39982 0 0 -109.625 PRESSURE: 155600 -12111.8 -208.977 -40.808 -208.977 -11924.2 124.184 -43.5332 145.71 -12984.9 GPRESSURE: 155600 346.808 -166.058 101.597 -186.491 464.504 -152.806 6.40079 8.10399 -957.197 PRESSAVG: 155600 436.009 -35.0048 -1.73044 -35.0048 571.908 -35.6815 -3.1094 -13.5517 -1115.31 GPRESSAVG: 155600 432.739 -42.6331 -5.18229 -22.0321 567.038 -32.1577 -6.41756 -14.0373 -1119.14 ENERGY: 155600 6407.8622 12200.8865 5021.7601 252.0720 -113333.4711 1107.1542 1.5004 0.0000 35156.0905 -53186.1453 308.0158 -88342.2358 -53001.0425 308.6815 -12340.3291 -48.6284 454795.5870 -35.7969 -39.7875 SMD 155700 -10.214 -12.0913 5.2747 0 0 -101.001 PRESSURE: 155700 -12584.7 -235.215 90.4959 -235.215 -11340.3 -323.107 92.736 -302.462 -13089.3 GPRESSURE: 155700 163.723 -167.745 225.064 -159.697 477.718 -272.559 251.942 -82.3435 -1121.73 PRESSAVG: 155700 492.087 -118.998 78.2791 -118.998 588.602 3.43509 78.5849 24.3042 -1067.76 GPRESSAVG: 155700 489.98 -108.651 66.231 -120.131 588.924 -2.92692 80.3484 21.5415 -1067.99 ENERGY: 155700 6401.5543 12109.9293 5052.9728 251.6302 -113190.6121 993.1131 1.5615 0.0000 35224.8142 -53155.0367 308.6179 -88379.8509 -52970.6083 309.0472 -12338.0828 -160.0964 456197.9916 4.3080 3.6380 SMD 155800 -10.3592 -12.3306 5.21387 0 0 -96.8448 PRESSURE: 155800 -11772.4 -352.925 239.437 -352.925 -11504.5 -31.2965 236.471 -4.44236 -13237.8 GPRESSURE: 155800 812.601 -288.056 215.494 -305.991 635.785 -124.438 149.986 -17.1909 -1211.58 PRESSAVG: 155800 503.215 -66.8262 -101.562 -66.8262 506.449 -24.4921 -101.579 -1.62531 -1067.92 GPRESSAVG: 155800 506.6 -71.9216 -77.5959 -75.7931 507.331 -17.828 -113.948 0.804421 -1069.44 ENERGY: 155800 6394.9359 12287.4077 5049.4812 251.7234 -113394.8389 1207.6532 1.9712 0.0000 35159.1541 -53042.5123 308.0426 -88201.6665 -52862.2326 308.6197 -12171.5766 78.9346 454892.4754 -19.4203 -18.5030 SMD 155900 -10.2542 -12.6433 5.10199 0 0 -89.1406 PRESSURE: 155900 -11828.6 -190.16 289.317 -190.16 -12008.8 253.978 289.713 279.015 -13624.6 GPRESSURE: 155900 267.28 -57.6701 -47.1141 -77.3611 113.775 39.6567 32.8404 145.021 -1587.2 PRESSAVG: 155900 567.098 -87.0024 -48.4726 -87.0024 597.36 76.4859 -47.5502 99.8911 -1107.61 GPRESSAVG: 155900 556.255 -96.4542 -59.6545 -76.9924 601.404 70.9502 -49.841 97.1067 -1106.08 ENERGY: 155900 6460.1657 12246.4806 5022.2697 257.6877 -113184.4756 926.4404 2.0488 0.0000 35153.5843 -53115.7984 307.9938 -88269.3827 -52927.4287 308.8965 -12487.3313 -402.0499 455029.0089 18.9506 17.1923 SMD 156000 -10.3527 -12.362 5.17913 0 0 -94.5701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 156000 -11228 -271.839 -261.731 -271.839 -11631.5 24.1538 -256.02 48.3037 -13269.7 GPRESSURE: 156000 975.327 -222.467 -93.3929 -167.577 680.572 94.0522 -231.943 57.4946 -1078.18 PRESSAVG: 156000 609.333 -21.4315 -79.466 -21.4315 627.736 24.1364 -76.9346 50.225 -1268.96 GPRESSAVG: 156000 613.639 -5.25679 -71.6473 -18.089 624.434 27.8699 -54.9882 46.605 -1257.56 TIMING: 156000 CPU: 3619.47, 0.023196/step Wall: 3619.47, 0.023196/step, 37.6549 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 156000 6362.1274 12247.2508 5045.8649 256.1232 -113581.3986 1190.3732 1.7514 0.0000 35321.0976 -53156.8101 309.4615 -88477.9077 -52972.8568 309.6550 -12043.0708 192.5733 453871.0511 -10.6288 -6.4953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE AT STEP 156000 WRITING COORDINATES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART VELOCITIES SMD 156100 -10.6454 -12.4796 5.30242 0 0 -103.206 PRESSURE: 156100 -11668 38.8966 -198.873 38.8966 -12363.3 -191.25 -180.7 -173.662 -12994.4 GPRESSURE: 156100 373.758 -136.257 -209.124 -102.174 -70.7418 -141.391 -206.824 -112.605 -1194.06 PRESSAVG: 156100 631.429 -88.0392 -23.4065 -88.0392 524.929 -6.45609 -12.3572 12.1696 -1266.02 GPRESSAVG: 156100 629.833 -95.0149 -19.3301 -97.2247 536.185 -9.70594 -20.7178 14.4459 -1269.24 ENERGY: 156100 6383.8224 12190.8630 5123.3323 256.5502 -113381.8351 1152.8149 2.3427 0.0000 35175.5333 -53096.5763 308.1861 -88272.1095 -52914.4310 308.9552 -12341.9068 -297.0150 456060.1121 -36.5549 -34.4076 SMD 156200 -10.5636 -12.671 5.39683 0 0 -109.835 PRESSURE: 156200 -11761.7 -26.1014 315.736 -26.1014 -11669.1 -342.355 320.304 -328.97 -13519 GPRESSURE: 156200 294.827 -3.98004 193.55 -28.9624 560.333 -318.928 78.7536 -250.439 -1338.15 PRESSAVG: 156200 659.299 -33.4713 -12.675 -33.4713 465.153 -12.4607 -1.51853 -0.191462 -1187.51 GPRESSAVG: 156200 653.846 -37.0072 -14.1 -30.5784 465.683 -11.4617 0.951856 5.80654 -1183.82 ENERGY: 156200 6355.3847 12209.7920 5112.3877 244.0908 -113417.9604 1072.6876 0.9327 0.0000 35266.3792 -53156.3056 308.9821 -88422.6848 -52968.6481 308.8299 -12316.6133 -160.9976 454763.5343 -21.0212 -21.4299 LDB: ============= START OF LOAD BALANCING ============== 3668.53 LDB: ============== END OF LOAD BALANCING =============== 3668.54 SMD 156300 -10.4892 -12.5334 5.26343 0 0 -100.635 PRESSURE: 156300 -11705.9 -578.688 -29.2459 -578.688 -12240.6 -373.609 -30.5314 -358.272 -13273.4 GPRESSURE: 156300 493.815 -204.583 -32.9399 -258.001 405.192 -328.632 -23.1183 -195.706 -1175.52 PRESSAVG: 156300 627.015 -60.8312 -6.44636 -60.8312 460.926 -44.3854 -6.11442 -28.8013 -1069.72 GPRESSAVG: 156300 636.885 -59.7796 -16.1641 -57.4197 453.105 -36.89 -7.7503 -33.877 -1081.3 ENERGY: 156300 6288.9161 12257.2505 5037.8449 270.1512 -113275.0496 879.4475 0.5240 0.0000 35328.9136 -53212.0018 309.5300 -88540.9154 -53026.4780 309.0634 -12406.6284 -92.1701 456332.9904 6.0730 2.8981 LDB: ============= START OF LOAD BALANCING ============== 3670.88 LDB: TIME 3670.88 LOAD: AVG 1.53526 MAX 1.58249 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25651 LDB: TIME 3670.88 LOAD: AVG 1.53526 MAX 1.58249 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25651 LDB: ============== END OF LOAD BALANCING =============== 3670.88 SMD 156400 -10.5187 -12.6223 5.35352 0 0 -106.965 PRESSURE: 156400 -11134.7 -143.292 -152.575 -143.292 -12119.4 153.782 -155.262 162.847 -13325.2 GPRESSURE: 156400 918.309 5.56591 -20.7275 19.7474 275.216 -57.7701 6.43201 114.157 -1112.43 PRESSAVG: 156400 577.315 -54.1725 95.4104 -54.1725 588.317 -117.579 93.7912 -108.029 -1111.56 GPRESSAVG: 156400 578.992 -46.7902 88.4128 -56.1648 577.128 -130.193 94.3379 -110.042 -1108.52 ENERGY: 156400 6325.3511 12234.1181 5138.2911 266.2586 -113628.6804 1270.2415 0.3697 0.0000 35174.8210 -53219.2293 308.1799 -88394.0503 -53035.1379 309.3743 -12193.0905 27.0311 456150.4215 18.0241 15.8677 SMD 156500 -10.4775 -12.7935 4.83223 0 0 -70.8151 PRESSURE: 156500 -11371.8 -514.771 -299.012 -514.771 -11715 -35.3248 -292.306 -23.1969 -13750.8 GPRESSURE: 156500 484.09 -395.845 -165.981 -217.781 207.8 -111.457 -89.8948 -43.864 -1574.74 PRESSAVG: 156500 569.264 -91.1538 -14.5049 -91.1538 515.001 -109.867 -12.3794 -98.6707 -1143.31 GPRESSAVG: 156500 565.128 -97.0943 -5.19339 -97.3733 514.866 -101.708 -21.2973 -102.226 -1137.65 ENERGY: 156500 6253.8997 12265.1651 5068.6529 245.1864 -113409.1096 1118.5779 0.7485 0.0000 35273.8213 -53183.0577 309.0473 -88456.8790 -52992.2758 308.4195 -12279.1880 -294.2826 457207.5575 -19.6826 -19.2179 SMD 156600 -10.3019 -12.9299 4.79868 0 0 -68.5534 PRESSURE: 156600 -11446.5 -248.009 -245.773 -248.009 -10935.8 28.2435 -247.568 42.1319 -13302.5 GPRESSURE: 156600 619.659 -236.721 -186.265 -134.746 951.191 -56.1035 -160.035 -8.50628 -1041.64 PRESSAVG: 156600 553.945 -49.5969 -7.5624 -49.5969 462.444 33.0448 -5.65322 46.2359 -989.74 GPRESSAVG: 156600 559.149 -51.6302 -18.6218 -46.3899 472.608 26.3955 3.03658 51.833 -991.112 ENERGY: 156600 6401.7303 12169.6977 5061.7428 258.7439 -113469.0113 1355.4300 0.4248 0.0000 35089.7373 -53131.5045 307.4345 -88221.2418 -52947.9882 308.3640 -11894.9003 176.4042 454866.9207 8.8833 13.5482 SMD 156700 -10.6978 -13.2574 4.9405 0 0 -78.4768 PRESSURE: 156700 -11545.1 -171.697 14.5269 -171.697 -11513.3 37.6365 13.4095 61.2643 -13486.3 GPRESSURE: 156700 769.856 -13.2626 -36.3554 -191.022 594.32 -32.0238 -119.192 76.0853 -1412.4 PRESSAVG: 156700 497.783 -112.754 9.08219 -112.754 565.538 -87.3242 5.66827 -67.0456 -1057.29 GPRESSAVG: 156700 506.443 -100.68 12.4973 -112.011 566.082 -79.9121 -5.44906 -74.4361 -1060.88 ENERGY: 156700 6286.5683 12326.0204 5125.9300 258.2629 -113514.1993 1110.2406 1.1620 0.0000 35302.0791 -53103.9361 309.2949 -88406.0151 -52918.1717 309.0974 -12181.5661 -16.0732 454681.8460 2.0122 3.8821 SMD 156800 -10.9311 -13.5282 4.83075 0 0 -70.9207 PRESSURE: 156800 -12000.9 109.549 -15.3975 109.549 -11256 -229.357 -12.8129 -202.674 -13498.8 GPRESSURE: 156800 590.614 28.5651 -204.238 11.0234 1028.48 -219.36 -32.6457 -133.915 -1080.23 PRESSAVG: 156800 552.873 -60.0702 -45.1742 -60.0702 449.663 -102.694 -43.9583 -74.9471 -1116.65 GPRESSAVG: 156800 549.067 -62.086 -36.3981 -60.9914 456.684 -107.208 -43.8802 -63.1508 -1112.83 ENERGY: 156800 6404.9278 12249.7243 5125.6310 251.1535 -113597.4447 1241.7130 2.0466 0.0000 35144.4532 -53177.7953 307.9138 -88322.2486 -52993.8124 309.6100 -12251.8724 179.6187 453511.1117 -38.0374 -35.6934 SMD 156900 -10.8649 -13.5622 4.72005 0 0 -63.2989 PRESSURE: 156900 -12410.3 -87.4272 -136.427 -87.4272 -11917.8 -118.624 -132.476 -98.9155 -13774.9 GPRESSURE: 156900 189.905 -116.31 -35.2678 -213.059 437.885 -206.938 114.447 34.13 -1498.01 PRESSAVG: 156900 623.726 -61.4236 41.2861 -61.4236 481.33 -66.6755 46.9081 -46.441 -1103.07 GPRESSAVG: 156900 616.009 -65.5648 40.0456 -56.5128 472.206 -59.2587 52.9414 -44.3136 -1102.82 ENERGY: 156900 6411.9568 12264.1467 5144.0960 251.2637 -113334.1869 904.2776 1.9776 0.0000 35264.7323 -53091.7362 308.9677 -88356.4685 -52907.4150 309.5827 -12700.9688 -290.0719 453986.2120 0.6605 -4.8673 SMD 157000 -10.9504 -13.0829 5.12985 0 0 -91.8408 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 157000 -11790.8 164.314 -235.084 164.314 -11960.3 -114.723 -229.125 -105.499 -13021.2 GPRESSURE: 157000 725.374 76.8774 14.1896 49.5156 334.974 -123.12 -167.721 -228.923 -1037.53 PRESSAVG: 157000 613.796 25.822 -0.842168 25.822 470.48 -123.846 3.02857 -106.676 -1062.92 GPRESSAVG: 157000 614.397 27.7316 0.750568 14.6531 473.347 -129.196 7.72389 -111.932 -1063.1 TIMING: 157000 CPU: 3642.75, 0.0232867/step Wall: 3642.75, 0.0232867/step, 37.7956 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 157000 6459.2286 12260.5227 5042.2147 261.2354 -113463.7743 1138.4616 0.4302 0.0000 35064.2750 -53237.4060 307.2114 -88301.6810 -53052.3862 308.8089 -12257.4363 7.6050 454350.6825 7.1187 8.2149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE AT STEP 157000 WRITING COORDINATES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART VELOCITIES SMD 157100 -10.8479 -12.7272 5.27134 0 0 -101.741 PRESSURE: 157100 -11755.2 179.861 -206.172 179.861 -11625.2 -279.614 -207.03 -274.398 -13113.3 GPRESSURE: 157100 705.864 85.2073 -102.242 173.972 606.361 -383.488 -58.2117 -52.8323 -966.464 PRESSAVG: 157100 680.644 8.20747 6.43761 8.20747 423.891 -46.6229 8.41272 -36.3524 -1132.89 GPRESSAVG: 157100 673.13 -4.07495 9.51177 20.4856 423.039 -51.0909 14.9801 -30.0464 -1139.97 ENERGY: 157100 6252.5261 12270.3889 5091.1317 249.7529 -113630.3942 1275.8923 1.0024 0.0000 35116.8746 -53372.8252 307.6722 -88489.6998 -53182.3635 308.0725 -12164.5670 115.2537 455609.9602 -9.4504 -14.6003 SMD 157200 -10.6397 -12.6362 5.46398 0 0 -115.195 PRESSURE: 157200 -11734.3 -23.6811 141.977 -23.6811 -12183 148.854 140.906 164.7 -13170.9 GPRESSURE: 157200 532.293 17.2257 87.2302 40.7752 82.8028 37.3677 310.385 59.5606 -1099.08 PRESSAVG: 157200 666.693 38.2515 8.17204 38.2515 368.92 -76.2432 6.55028 -66.4584 -1071.48 GPRESSAVG: 157200 666.409 50.8277 1.34471 32.7924 369.033 -71.1004 -5.33049 -73.3969 -1064.89 ENERGY: 157200 6320.8439 12216.8341 5041.7226 267.3676 -113451.8218 1144.2464 0.9822 0.0000 35076.9530 -53382.8720 307.3224 -88459.8250 -53195.0198 307.8645 -12362.7462 -161.3293 456285.0342 -11.9569 -9.8147 SMD 157300 -10.138 -12.9968 5.28726 0 0 -102.986 PRESSURE: 157300 -11982.2 264.388 -93.2197 264.388 -11613.8 -93.8404 -91.4771 -76.7547 -12982.6 GPRESSURE: 157300 276.062 240.929 -11.6851 124.859 823.355 28.0948 -103.873 78.3791 -796.755 PRESSAVG: 157300 512.057 76.2598 19.6117 76.2598 457.423 38.3599 18.9735 55.7868 -948.144 GPRESSAVG: 157300 512.342 78.7623 18.4234 68.305 459.383 36.3114 21.9424 60.2232 -941.79 ENERGY: 157300 6336.7058 12262.8364 5072.7182 257.1368 -113656.6932 1240.7560 1.8281 0.0000 35113.0278 -53371.6841 307.6385 -88484.7119 -53185.6177 307.6987 -12192.8460 100.8874 455684.8113 7.1120 9.9784 SMD 157400 -10.2049 -12.7124 5.33969 0 0 -106.698 PRESSURE: 157400 -11679.8 -100.248 83.966 -100.248 -11828.9 284.521 88.1368 300.921 -13066.8 GPRESSURE: 157400 635.368 -22.7584 58.677 50.1243 616.911 188.026 68.1408 308.432 -818.979 PRESSAVG: 157400 608.822 -57.9576 -2.52206 -57.9576 373.089 -59.972 -0.756013 -42.697 -1032.41 GPRESSAVG: 157400 609.545 -69.8614 -0.296618 -45.6174 373.254 -55.5294 1.91407 -50.9891 -1039.62 ENERGY: 157400 6349.7612 12237.8162 5112.6152 251.1783 -113667.3510 1273.9481 1.2496 0.0000 34985.8229 -53454.9595 306.5240 -88440.7825 -53269.7706 308.3252 -12191.8055 144.4332 454554.1545 -16.8331 -18.9406 SMD 157500 -10.3478 -12.9386 5.65143 0 0 -128.427 PRESSURE: 157500 -12279.8 -208.384 16.4824 -208.384 -11867.3 -133.437 21.872 -124.289 -13657.3 GPRESSURE: 157500 161.231 -142.669 -92.6315 -181.393 386.018 -227.488 -72.7713 -83.1177 -1339.39 PRESSAVG: 157500 477.97 -9.56875 -110.934 -9.56875 474.553 -10.7275 -106.26 2.61985 -1059.58 GPRESSAVG: 157500 481.176 -2.35369 -111.527 -5.13105 473.193 -17.1374 -108.295 9.6201 -1053.57 ENERGY: 157500 6280.7202 12208.0676 5051.8867 227.8822 -113591.9426 960.6303 0.4578 0.0000 35297.7946 -53564.5031 309.2573 -88862.2977 -53383.7191 307.8889 -12601.4490 -264.0484 454531.3829 -35.6841 -33.0686 SMD 157600 -10.3822 -12.9185 5.83656 0 0 -141.359 PRESSURE: 157600 -12044.7 -508.833 -22.9887 -508.833 -11142.6 -57.5152 -17.2446 -40.8869 -12986.8 GPRESSURE: 157600 467.261 -209.179 147.63 -224.224 1051.42 -164.605 85.2614 -116.671 -852.703 PRESSAVG: 157600 526.493 -175.773 25.7243 -175.773 612.468 -130.143 30.0987 -115.655 -1059.49 GPRESSAVG: 157600 533.115 -165.549 23.349 -182.176 608.439 -132.39 36.4654 -110.703 -1061.01 ENERGY: 157600 6315.2889 12240.9205 5099.6697 239.1776 -114033.6185 1402.2179 0.9980 0.0000 35211.0707 -53524.2752 308.4975 -88735.3459 -53338.4971 309.0635 -12058.0127 221.9912 453072.2991 26.4909 26.8492 SMD 157700 -10.5214 -12.9451 5.28718 0 0 -103.258 PRESSURE: 157700 -11871.1 -110.281 -247.192 -110.281 -11683.9 -244.267 -235.437 -224.502 -13142.6 GPRESSURE: 157700 510.276 -152.272 -312.802 -20.589 816.882 -155.952 -187.796 -103.706 -1149.15 PRESSAVG: 157700 468.141 -59.8156 42.7982 -59.8156 637.258 -47.9811 55.5838 -29.7814 -1078.63 GPRESSAVG: 157700 464.103 -79.5383 53.8417 -56.7489 637.262 -46.2881 40.9339 -40.9479 -1085.23 ENERGY: 157700 6350.4749 12041.2755 5098.9895 240.9638 -113828.4637 1373.3529 2.1563 0.0000 35169.9985 -53551.2523 308.1377 -88721.2508 -53368.0585 308.3003 -12232.5449 59.3373 454637.6497 8.9235 5.3775 SMD 157800 -10.0688 -12.7035 4.95016 0 0 -79.9123 PRESSURE: 157800 -11524.1 -209.286 -229.372 -209.286 -11724 -39.1369 -221.175 -31.74 -12958.4 GPRESSURE: 157800 780.97 -81.354 -155.789 -104.917 499.306 90.5251 -118.102 -27.5452 -973.332 PRESSAVG: 157800 480.889 -112.511 -28.5385 -112.511 538.601 -40.1351 -17.05 -25.9979 -1095.97 GPRESSAVG: 157800 476.993 -107.538 -33.4354 -119.431 539.598 -47.5156 -0.888069 -26.7363 -1086.45 ENERGY: 157800 6358.6394 12176.3232 5109.4228 241.2432 -113954.1529 1371.6227 0.8526 0.0000 35099.9646 -53596.0844 307.5241 -88696.0489 -53408.8146 306.9207 -12068.8347 102.3148 454753.8337 -25.4943 -23.2872 SMD 157900 -10.2382 -12.9605 5.24536 0 0 -100.491 PRESSURE: 157900 -11123.7 238.974 -260.856 238.974 -11135 -472.515 -271.154 -467.769 -12582.4 GPRESSURE: 157900 1015.91 112.789 -181.072 192.065 928.942 -505.14 -85.6205 -382.431 -549.591 PRESSAVG: 157900 515.468 -103.729 40.8237 -103.729 509.175 -92.5107 38.6192 -85.6606 -981.31 GPRESSAVG: 157900 510.255 -107.136 25.4072 -99.3249 512.165 -80.6384 39.7117 -93.2898 -988.194 ENERGY: 157900 6400.6942 12232.3945 5017.4231 259.5933 -114029.9442 1430.9069 1.5267 0.0000 35058.6908 -53628.7147 307.1624 -88687.4055 -53446.9692 307.1803 -11613.7270 465.0870 454400.0606 14.4444 11.4087 SMD 158000 -10.4117 -12.9495 5.36526 0 0 -108.892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 158000 -12005.4 -219.99 -141.14 -219.99 -11917.4 47.0226 -147.974 57.6609 -13646.6 GPRESSURE: 158000 390.873 -405.741 -44.0961 -312.861 382.297 26.0299 34.7868 -32.7493 -1225.19 PRESSAVG: 158000 418.155 -75.4134 57.7203 -75.4134 560.21 -114.144 49.9038 -107.526 -976.452 GPRESSAVG: 158000 426.114 -66.7177 68.6587 -89.9299 566.458 -124.253 44.7805 -98.8439 -971.438 TIMING: 158000 CPU: 3665.87, 0.0231166/step Wall: 3665.87, 0.0231166/step, 37.5131 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 158000 6432.4126 12170.6237 5083.9167 254.1284 -113858.1395 1387.2961 0.5422 0.0000 34911.8996 -53617.3203 305.8764 -88529.2199 -53434.2223 307.0961 -12523.1135 -150.6745 454193.5350 0.6375 7.0447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE AT STEP 158000 WRITING COORDINATES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART VELOCITIES SMD 158100 -10.2526 -12.8784 5.72097 0 0 -133.676 PRESSURE: 158100 -11370.8 -38.9369 -120.284 -38.9369 -12013 160.423 -129.121 185 -13221.4 GPRESSURE: 158100 704.977 -172.489 -141.298 -8.17186 443.043 85.9132 -169.516 136.123 -971.398 PRESSAVG: 158100 463.503 -18.5131 84.3389 -18.5131 582.922 -75.171 76.1641 -57.5687 -968.409 GPRESSAVG: 158100 472.189 -14.0695 80.9982 -18.6928 576.627 -71.6738 72.279 -50.7488 -970.151 ENERGY: 158100 6420.7904 12214.6485 5037.0397 241.5820 -113587.4849 1180.6566 2.3233 0.0000 34800.7025 -53689.7420 304.9021 -88490.4445 -53505.5116 307.2921 -12201.7300 58.8739 455258.3038 26.0051 26.2221 SMD 158200 -10.2638 -12.7056 5.70145 0 0 -132.389 PRESSURE: 158200 -12130.8 63.4386 -198.124 63.4386 -12083.5 -175.718 -209.24 -149.575 -13520.2 GPRESSURE: 158200 142.05 -29.7396 -29.9364 187.812 124.391 -157.16 55.2624 -141.729 -1327.1 PRESSAVG: 158200 583.413 28.5511 28.6687 28.5511 512.792 -96.1797 17.3166 -68.6238 -1014.94 GPRESSAVG: 158200 570.889 22.378 29.769 33.463 523.056 -87.7931 20.9277 -81.9412 -1017.98 ENERGY: 158200 6322.3179 12146.8349 5031.0872 239.7229 -113402.8492 1008.4899 2.3316 0.0000 34864.0497 -53788.0151 305.4571 -88652.0648 -53601.2400 306.5080 -12578.1595 -353.5514 455070.5823 27.0875 25.3226 SMD 158300 -9.88183 -12.3761 5.6781 0 0 -130.836 PRESSURE: 158300 -12182 -297.262 -243.741 -297.262 -11433.9 -256.75 -254.57 -238.675 -13042.3 GPRESSURE: 158300 682.874 -140.263 -114.345 -260.304 741.094 -56.6322 -211.632 -307.691 -630.172 PRESSAVG: 158300 318.895 14.3777 -8.78979 14.3777 570.261 -53.0531 -20.3766 -30.9233 -985.451 GPRESSAVG: 158300 327.42 13.4579 3.98 21.9822 568.372 -60.2171 -28.9936 -17.7468 -994.313 ENERGY: 158300 6329.4574 12187.7609 5056.0277 251.5332 -114017.7705 1581.4204 1.9179 0.0000 34832.2897 -53777.3633 305.1789 -88609.6530 -53598.6335 306.4388 -12219.4328 264.5989 453984.2752 -32.0986 -32.8403 SMD 158400 -9.79413 -12.1699 5.7066 0 0 -132.885 PRESSURE: 158400 -11867.5 -179.917 -204.729 -179.917 -11842.8 -120.595 -206.101 -113.724 -13412.3 GPRESSURE: 158400 455.288 -129.976 -45.8435 -286.385 447.054 -111.162 -176.927 -46.9163 -1242.94 PRESSAVG: 158400 514.944 -94.4523 58.6942 -94.4523 599.393 -54.1382 55.3047 -42.7421 -1006.13 GPRESSAVG: 158400 501.113 -95.1899 50.4819 -98.013 592.628 -38.5037 58.3578 -52.9326 -998.363 ENERGY: 158400 6368.8275 12331.1359 5109.6204 239.6345 -113713.0900 1032.6596 1.0817 0.0000 34909.1808 -53720.9496 305.8525 -88630.1305 -53543.2844 307.2860 -12374.1977 -113.5341 454725.7926 36.0705 31.7927 SMD 158500 -9.94104 -12.2971 5.84995 0 0 -142.915 PRESSURE: 158500 -11986.1 -65.5812 -68.7633 -65.5812 -11591.8 -14.9695 -66.4873 -12.1879 -12896.3 GPRESSURE: 158500 382.011 -47.6755 -63.2268 -20.4633 655.132 52.816 23.1044 66.394 -938.399 PRESSAVG: 158500 422.339 -112.629 11.1662 -112.629 623.973 -20.6758 12.5374 -15.1109 -1106.54 GPRESSAVG: 158500 434.936 -107.255 7.60389 -115.867 618.286 -34.066 14.774 -15.1263 -1117.41 ENERGY: 158500 6450.0833 12068.3500 5057.6247 248.0907 -113769.1303 1259.0804 1.0122 0.0000 34942.4506 -53742.4385 306.1440 -88684.8890 -53552.9970 306.7878 -12158.0594 32.9147 454525.8708 -20.0758 -21.3973 SMD 158600 -10.0588 -12.5923 5.64201 0 0 -128.537 PRESSURE: 158600 -11877.6 -409.199 -58.4205 -409.199 -11849.5 15.8342 -63.049 25.1701 -13043.9 GPRESSURE: 158600 436.908 -464.381 117.209 -399.945 189.449 56.9408 -29.0998 -27.9462 -1067.63 PRESSAVG: 158600 526.874 -138.101 28.6267 -138.101 589.636 -115.028 24.1759 -110.466 -1121.77 GPRESSAVG: 158600 525.817 -138.674 23.3034 -127.42 594.514 -118.366 19.0968 -99.1508 -1118.01 ENERGY: 158600 6377.8127 12329.0851 5020.5854 246.0221 -113443.2723 985.4120 0.6433 0.0000 34869.3911 -53614.3206 305.5039 -88483.7117 -53431.7484 306.4182 -12257.0153 -147.0908 454712.0311 -1.7543 0.7736 SMD 158700 -9.98261 -12.9158 5.297 0 0 -104.635 PRESSURE: 158700 -12428.9 -272.163 31.7218 -272.163 -11710.5 -10.4459 34.0128 5.69765 -13849.4 GPRESSURE: 158700 -47.2759 -231.427 -68.0398 -256.921 262.681 -122.3 -242.373 -45.1961 -1709.92 PRESSAVG: 158700 599.671 -157.835 57.374 -157.835 555.482 -163.93 55.2457 -151.209 -1146.2 GPRESSAVG: 158700 598.886 -158.546 77.6882 -159.002 553.196 -163.809 56.5586 -154.693 -1146.51 ENERGY: 158700 6407.7583 12143.4077 5023.9441 252.4334 -113569.6072 1021.2371 1.0402 0.0000 35149.4947 -53570.2916 307.9580 -88719.7864 -53390.2608 307.4120 -12662.9636 -498.1712 454585.1545 2.9854 1.8583 SMD 158800 -9.90127 -13.0699 5.58166 0 0 -124.482 PRESSURE: 158800 -11833.5 16.727 238.952 16.727 -11386.4 -22.9121 235.679 -6.0648 -12994.5 GPRESSURE: 158800 522.105 18.9395 217.808 136.439 912.447 -43.5311 186.519 -146.981 -1039.2 PRESSAVG: 158800 590.762 -54.2751 152.972 -54.2751 563.364 -129.46 154.771 -111.779 -1145.91 GPRESSAVG: 158800 588.824 -48.9288 142.05 -57.0517 568.504 -118.673 150.043 -129.071 -1139.45 ENERGY: 158800 6352.5970 12217.8929 5060.5515 237.2850 -113746.5237 1238.7357 0.6753 0.0000 35118.4221 -53520.3641 307.6858 -88638.7862 -53338.7587 307.7237 -12071.4622 131.7821 454586.0900 2.7395 5.9602 SMD 158900 -9.77854 -12.8132 5.69052 0 0 -132.116 PRESSURE: 158900 -11589.8 228.064 -159.182 228.064 -11739.6 -426.362 -156.379 -414.107 -13493.3 GPRESSURE: 158900 796.236 -0.831878 -4.18923 -27.9524 631.981 -164.422 54.2903 -202.835 -1195.84 PRESSAVG: 158900 615.406 -66.8215 106.78 -66.8215 556.49 -205.56 106.674 -187.844 -1104.9 GPRESSAVG: 158900 617.303 -79.0942 106.607 -62.4797 554.813 -216.08 119.955 -176.502 -1108.15 ENERGY: 158900 6349.8450 12044.3927 5054.6546 240.7804 -113777.3744 1393.1891 0.3099 0.0000 35213.9544 -53480.2483 308.5228 -88694.2027 -53292.7454 308.0757 -12274.2401 77.4576 454329.4786 22.3308 21.3212 SMD 159000 -9.30002 -12.6647 5.27441 0 0 -103.275 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 159000 -11467.1 228.985 -80.3796 228.985 -12041.2 -302.703 -72.9976 -290.75 -13508.8 GPRESSURE: 159000 664.427 -9.36932 15.0801 100.91 437.811 -353.534 -8.30901 -113.788 -1191.99 PRESSAVG: 159000 667.157 -12.3414 1.82176 -12.3414 639.841 -126.021 8.71417 -113.965 -1295.6 GPRESSAVG: 159000 655.628 -13.6079 -4.25047 -16.6903 642.987 -118.989 4.28017 -101.907 -1297.58 TIMING: 159000 CPU: 3688.93, 0.0230629/step Wall: 3688.93, 0.0230629/step, 37.4196 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 159000 6442.6766 12323.9319 5063.9530 265.5687 -113856.1296 1340.9681 0.5630 0.0000 34951.9300 -53466.5384 306.2271 -88418.4684 -53280.0320 307.7994 -12339.0519 -29.9176 455155.1762 3.7989 0.3461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE AT STEP 159000 WRITING COORDINATES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART VELOCITIES SMD 159100 -9.16931 -12.3171 5.49374 0 0 -118.582 PRESSURE: 159100 -11430.8 23.1786 -97.8529 23.1786 -11345 123.526 -92.3066 137.296 -13748.4 GPRESSURE: 159100 846.677 99.3438 137.566 167.749 844.981 -63.8036 79.0783 -33.2793 -1401.11 PRESSAVG: 159100 636.105 -6.02783 106.304 -6.02783 668.925 -41.455 113.352 -28.0656 -1281.53 GPRESSAVG: 159100 641.412 5.34985 105.595 -2.60038 660.912 -44.1121 117.048 -42.388 -1278.91 ENERGY: 159100 6399.2570 12156.5295 5037.0017 249.8512 -113807.2580 1302.2559 0.7209 0.0000 35141.0562 -53520.5855 307.8841 -88661.6417 -53339.6268 307.9579 -12174.7219 96.8492 453983.1834 7.8324 7.8037 SMD 159200 -9.67495 -12.4953 5.62694 0 0 -127.906 PRESSURE: 159200 -11176.9 -549.202 -66.0762 -549.202 -10750.9 -315.474 -61.2956 -302.489 -12582.3 GPRESSURE: 159200 1069.57 -449.013 -100.697 -252.978 1259.97 -290.137 -8.80908 -134.957 -585.518 PRESSAVG: 159200 473.383 -101.388 -3.81373 -101.388 771.932 -82.9179 1.24519 -69.7834 -1311.42 GPRESSAVG: 159200 483.731 -104.44 0.345201 -101.958 771.416 -76.648 -8.80313 -65.7917 -1306.11 ENERGY: 159200 6398.3273 12119.1736 5050.3362 248.2440 -113712.8833 1306.8610 1.3763 0.0000 35066.6840 -53521.8808 307.2325 -88588.5648 -53332.7933 307.7442 -11503.3776 581.3395 453651.4118 -22.0366 -16.9890 SMD 159300 -9.7526 -12.5542 5.63818 0 0 -128.757 PRESSURE: 159300 -11923.6 -453.38 -175.118 -453.38 -11375.3 81.4703 -165.706 93.9617 -12844.4 GPRESSURE: 159300 692.013 -167.882 -168.066 -263.163 824.397 3.3255 -61.5661 203.652 -626.828 PRESSAVG: 159300 572.203 -200.836 121.015 -200.836 604.852 -50.124 127.859 -35.3255 -1264.55 GPRESSAVG: 159300 572.863 -205.346 120.421 -207.82 608.031 -59.0823 136.426 -26.2045 -1265.28 ENERGY: 159300 6451.3099 12098.2342 5071.1630 252.7860 -113904.7817 1467.7439 1.5059 0.0000 35034.2492 -53527.7896 306.9483 -88562.0388 -53346.4323 307.6301 -12047.7883 296.5273 453595.9755 -29.1648 -28.1285 SMD 159400 -10.0517 -12.5664 5.91021 0 0 -147.727 PRESSURE: 159400 -11975.4 -541.374 -129.995 -541.374 -11369.2 -47.7354 -121.382 -32.543 -13583.6 GPRESSURE: 159400 160.028 -129.963 34.5776 -131.393 763.711 -13.056 -21.0382 89.1087 -1326.28 PRESSAVG: 159400 533.622 -263.033 69.0212 -263.033 683.967 -45.7405 77.5179 -32.2004 -1185.22 GPRESSAVG: 159400 520.283 -259.398 67.9302 -260.963 679.782 -46.3785 72.1125 -33.5812 -1178.79 ENERGY: 159400 6411.4347 12182.1676 5097.4240 247.9471 -113621.4412 1146.5195 1.1650 0.0000 35061.0131 -53473.7699 307.1828 -88534.7831 -53281.4294 307.8553 -12309.3724 -134.1810 455594.3689 10.7905 7.0901 SMD 159500 -10.2613 -12.2668 6.04417 0 0 -157.104 PRESSURE: 159500 -11948.4 -525.21 -58.8564 -525.21 -11661.5 117.892 -47.8891 126.509 -13465.1 GPRESSURE: 159500 279.498 -147.946 143.941 -383.984 505.74 -11.062 -41.0966 66.004 -1484.55 PRESSAVG: 159500 481.308 -198.077 66.2899 -198.077 793.065 2.23731 77.8152 10.9163 -1238.7 GPRESSAVG: 159500 495.26 -198.405 73.2005 -189.418 793.709 3.3679 72.5356 9.50078 -1253.3 ENERGY: 159500 6371.5135 12054.8837 5142.1391 251.4945 -113557.5637 1128.4922 1.3101 0.0000 35128.3188 -53479.4118 307.7725 -88607.7306 -53289.0194 307.8857 -12358.3187 -233.1037 454954.4807 11.8904 11.8887 SMD 159600 -9.64656 -11.6405 5.63654 0 0 -128.851 PRESSURE: 159600 -11146.5 -428.829 -39.1947 -428.829 -11535.3 77.8484 -20.3813 78.5458 -13138 GPRESSURE: 159600 971.678 -121.646 66.9994 -247.996 799.755 15.9301 -48.8886 -70.3089 -849.319 PRESSAVG: 159600 501.619 -68.7481 -17.7437 -68.7481 734.391 -55.0208 -1.58946 -53.1424 -1247.87 GPRESSAVG: 159600 490.306 -68.3287 -23.7043 -71.459 736.738 -43.6978 2.97942 -71.3044 -1234.99 ENERGY: 159600 6407.9402 12178.4881 5056.5844 247.2651 -113674.5302 1280.3084 1.4149 0.0000 35095.2479 -53407.2811 307.4827 -88502.5290 -53219.2955 308.0039 -11939.9271 307.3711 454703.6458 -3.9537 -2.6480 SMD 159700 -9.0334 -11.8258 5.65025 0 0 -129.874 PRESSURE: 159700 -11718.5 -132.019 131.896 -132.019 -11719 -224.736 148.699 -215.479 -13296.6 GPRESSURE: 159700 523.046 111.19 60.7783 -46.8048 821.484 33.6805 277.244 50.4609 -1218.92 PRESSAVG: 159700 602.378 -101.904 51.0822 -101.904 676.328 -75.7914 68.1715 -66.7556 -1228.84 GPRESSAVG: 159700 596.999 -105.239 51.8696 -99.2718 682.548 -83.0542 68.3277 -48.3428 -1228.32 ENERGY: 159700 6410.2496 12160.6191 5016.4334 247.4139 -113615.8472 1260.5758 1.5108 0.0000 35158.0140 -53361.0306 308.0327 -88519.0446 -53177.1783 308.2520 -12244.7155 41.8710 454333.2314 16.6211 17.0757 SMD 159800 -9.27613 -12.3452 5.49454 0 0 -119.125 PRESSURE: 159800 -11752.9 -260.132 -171.505 -260.132 -11558.1 -367.516 -158.773 -367.223 -13244.7 GPRESSURE: 159800 409.158 -312.664 -76.9352 -174.234 529.199 -92.8359 -24.5893 56.1118 -1244.99 PRESSAVG: 159800 598.255 -49.8175 -13.2753 -49.8175 714.548 -43.6069 2.50201 -38.1564 -1290.46 GPRESSAVG: 159800 602.574 -46.2309 -9.22414 -60.2482 712.084 -33.3221 8.18819 -40.8917 -1297.63 ENERGY: 159800 6394.1204 12162.5529 4998.5032 243.3460 -113413.6014 1122.3711 1.1971 0.0000 35124.4741 -53367.0366 307.7388 -88491.5108 -53183.3429 308.4269 -12185.2270 -102.2105 455277.9436 7.4490 5.6770 SMD 159900 -10.3083 -12.1916 5.43927 0 0 -115.354 PRESSURE: 159900 -11721.5 -369.667 -468.784 -369.667 -11818 168.445 -467.006 171.401 -13233.9 GPRESSURE: 159900 699.044 -209.52 -261.4 -155.028 553.883 136.764 -201.259 30.634 -1157.72 PRESSAVG: 159900 576.53 -102.201 34.5575 -102.201 565.451 -13.735 42.5218 -16.1454 -1205.62 GPRESSAVG: 159900 584.301 -97.7571 27.925 -100.79 563.544 -26.3344 49.3615 -24.7553 -1192.59 ENERGY: 159900 6482.2602 12151.4097 4971.2162 253.4464 -113549.4565 1221.6529 0.3575 0.0000 35141.3202 -53327.7934 307.8864 -88469.1136 -53148.1375 308.2140 -12257.7944 31.7369 456102.3133 -21.2131 -14.9149 SMDTITLE: TS CURRENT_POSITION FORCE SMD 160000 -10.4904 -12.2336 6.05588 0 0 -158.265 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 160000 -12126.8 -251.255 183.115 -251.255 -11592.1 -215.011 178.272 -203.765 -12855.1 GPRESSURE: 160000 383.583 -1.16115 37.4832 -57.9809 654.748 -74.5343 163.411 -79.6032 -658.172 PRESSAVG: 160000 533.43 -114.868 209.543 -114.868 637.159 -139.007 207.763 -133.176 -1076.54 GPRESSAVG: 160000 531.852 -118.285 213.066 -112.686 638.025 -144.267 196.623 -134.515 -1089.47 TIMING: 160000 CPU: 3712.19, 0.0232541/step Wall: 3712.19, 0.0232541/step, 37.7234 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160000 6445.7857 12140.5469 5040.4428 251.4084 -113339.4290 1209.0076 0.9783 0.0000 34909.5742 -53341.6850 305.8560 -88251.2592 -53155.1714 307.9703 -12191.3619 126.7195 455944.6879 31.3487 26.8036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES SMD 160100 -10.1399 -12.7703 6.0901 0 0 -160.712 PRESSURE: 160100 -11978.9 -262.413 225.868 -262.413 -11816.2 -252.372 222.123 -240.126 -13476.7 GPRESSURE: 160100 411.453 -311.015 240.666 -6.92452 485.716 -219.537 336.848 -94.2894 -1292.77 PRESSAVG: 160100 544.059 -144.505 125.732 -144.505 503.635 -141.206 121.04 -125.893 -1090.31 GPRESSAVG: 160100 534.389 -148.369 126.042 -145.27 498.839 -132.268 117.02 -120.792 -1089.31 ENERGY: 160100 6372.7716 12133.3757 5020.4356 256.3977 -113470.0834 1118.3971 1.3225 0.0000 35197.1649 -53370.2184 308.3757 -88567.3833 -53184.0212 308.0719 -12423.9364 -131.8659 456565.4406 -14.2055 -18.6955 SMD 160200 -9.73887 -13.2124 5.51426 0 0 -120.772 PRESSURE: 160200 -11759.1 -7.70033 132.595 -7.70033 -11326.4 -371.814 132.824 -355.155 -13356.5 GPRESSURE: 160200 252.951 170.455 241.196 75.1683 828.831 -266.233 177.199 -255.412 -1502.93 PRESSAVG: 160200 502.514 -129.925 123.553 -129.925 561.345 -180.358 123.376 -166.264 -1028.89 GPRESSAVG: 160200 497.066 -124.296 125.384 -120.39 560.561 -175.428 127.314 -160.867 -1024.9 ENERGY: 160200 6324.5405 12098.6503 5036.0314 260.7092 -113186.1029 965.6715 0.9550 0.0000 35199.4234 -53300.1215 308.3955 -88499.5449 -53108.4380 308.9069 -12147.3477 -140.3831 457036.4395 11.6578 10.9095 LDB: ============= START OF LOAD BALANCING ============== 3761.23 LDB: ============== END OF LOAD BALANCING =============== 3761.23 SMD 160300 -9.80501 -12.9261 5.1499 0 0 -95.5266 PRESSURE: 160300 -11609.4 -272.536 78.7771 -272.536 -11990.2 -186.573 72.2725 -175.754 -13264.1 GPRESSURE: 160300 497.328 -173.415 298.002 -101.6 359.574 -308.179 216.357 -270.856 -1014.56 PRESSAVG: 160300 449.947 -150.144 169.817 -150.144 647.507 -137.699 165.479 -124.478 -1062.69 GPRESSAVG: 160300 454.575 -155.909 172.757 -153.345 643.719 -153.842 166.641 -122.041 -1066.07 ENERGY: 160300 6365.7808 12149.1941 5026.0754 242.0474 -113604.4694 1240.9230 0.9342 0.0000 35286.1141 -53293.4003 309.1550 -88579.5145 -53102.6017 308.3402 -12287.9027 -52.5520 456386.9950 11.5864 10.7409 LDB: ============= START OF LOAD BALANCING ============== 3763.52 LDB: TIME 3763.53 LOAD: AVG 1.54004 MAX 1.59172 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25876 LDB: TIME 3763.53 LOAD: AVG 1.54004 MAX 1.59172 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25876 LDB: ============== END OF LOAD BALANCING =============== 3763.53 SMD 160400 -9.6358 -12.8755 5.26262 0 0 -103.428 PRESSURE: 160400 -11144.3 -28.6661 -77.5492 -28.6661 -11655.7 -556.036 -88.1611 -547.956 -12959.6 GPRESSURE: 160400 872.312 -34.1454 108.77 -70.3015 542.675 -454.825 78.8784 -293.12 -872.976 PRESSAVG: 160400 552.798 -110.958 58.7893 -110.958 572.91 -94.6407 50.8996 -86.0869 -1134.16 GPRESSAVG: 160400 563.597 -124.208 50.2136 -108.629 579.531 -95.1547 52.7149 -84.0869 -1144.91 ENERGY: 160400 6427.5320 12312.3622 5051.8645 245.4347 -113607.6135 1359.0475 1.3003 0.0000 34997.6019 -53212.4705 306.6272 -88210.0724 -53028.9236 308.4270 -11919.8279 180.6703 455532.0765 -2.8189 -0.5932 SMD 160500 -9.76876 -12.963 5.32765 0 0 -108.015 PRESSURE: 160500 -11359.1 -240.639 -163.347 -240.639 -11385.4 -330.2 -175.652 -314.75 -13144.8 GPRESSURE: 160500 551.292 -214.656 -142.337 -174.608 873.971 -121.977 -56.4723 -220.438 -1110.66 PRESSAVG: 160500 497.42 -123.124 -18.0114 -123.124 635.792 -88.2157 -27.731 -77.1192 -1088.69 GPRESSAVG: 160500 495.169 -113.809 -21.0897 -121.347 638.428 -72.4711 -36.2989 -82.6447 -1079.11 ENERGY: 160500 6356.3678 12338.6797 5010.6867 239.3800 -113460.8008 1202.9994 1.4023 0.0000 35142.7150 -53168.5699 307.8986 -88311.2849 -52976.4757 308.7863 -11963.1057 104.8673 454904.8817 14.8401 18.1623 SMD 160600 -10.0824 -12.9495 5.04675 0 0 -88.568 PRESSURE: 160600 -11502.1 -314.261 -218.893 -314.261 -11604.7 -66.1155 -231.715 -52.492 -12819.3 GPRESSURE: 160600 664.519 -194.003 -56.5851 -168.813 613.42 67.8033 -62.3995 1.17929 -913.775 PRESSAVG: 160600 521.376 -160.72 28.5707 -160.72 581.168 -153.248 13.1154 -138.754 -1075.36 GPRESSAVG: 160600 517.066 -150.664 35.5757 -166.824 580.409 -164.15 19.9371 -127.397 -1077.68 ENERGY: 160600 6435.1594 12198.7583 5058.3655 254.4122 -113391.5546 1167.7186 1.0830 0.0000 35140.3902 -53135.6675 307.8782 -88276.0576 -52952.0134 309.3599 -11975.3805 121.3879 455200.7231 9.0612 6.5997 SMD 160700 -10.6119 -13.176 5.5506 0 0 -123.645 PRESSURE: 160700 -11525.6 -194.628 180.915 -194.628 -11799 -432.593 167.371 -427.838 -13398.4 GPRESSURE: 160700 695.372 47.8348 45.9135 34.8592 404.033 -188.598 109.247 -89.3346 -1365.65 PRESSAVG: 160700 546.195 -176.861 -3.70324 -176.861 582.485 -60.5319 -18.8256 -50.6679 -1130.62 GPRESSAVG: 160700 551.553 -176.647 -5.14645 -174.825 574.809 -60.4825 -30.2286 -56.2737 -1126.09 ENERGY: 160700 6424.8896 12261.2775 5074.7403 242.4892 -113574.3078 1132.6035 0.9988 0.0000 35309.1633 -53128.1455 309.3569 -88437.3089 -52941.6340 309.6656 -12241.0158 -88.7482 454800.6606 -0.6470 0.0898 SMD 160800 -10.5959 -13.3436 5.77491 0 0 -139.299 PRESSURE: 160800 -11877.1 -155.622 84.1545 -155.622 -11533 -446.901 73.7382 -445.825 -13785.8 GPRESSURE: 160800 400.498 -143.198 -190.281 58.3401 581.653 -129.489 1.21063 -201.183 -1605.53 PRESSAVG: 160800 563.417 -184.373 -17.7639 -184.373 462.454 -115.373 -26.8734 -110.281 -1053.48 GPRESSAVG: 160800 562.68 -188.742 -23.2637 -190.182 468.984 -113.628 -23.1239 -121.105 -1053.9 ENERGY: 160800 6492.4604 12282.2115 5073.8555 228.4750 -113564.6993 1040.5227 0.5356 0.0000 35227.4623 -53219.1764 308.6411 -88446.6386 -53030.9166 308.7668 -12398.6031 -207.7941 454494.6520 -9.2033 -7.4129 SMD 160900 -10.4677 -13.5634 5.53796 0 0 -122.906 PRESSURE: 160900 -12264 -307.885 367.062 -307.885 -12083 -485.858 363.266 -476.35 -13506.9 GPRESSURE: 160900 93.2098 -381.041 189.896 -216.166 340.008 -243.449 277.728 -192.723 -1770.81 PRESSAVG: 160900 424.089 -166.391 37.0514 -166.391 569.872 -118.902 27.756 -112.81 -1033.85 GPRESSAVG: 160900 418.172 -162.901 35.0056 -154.99 574.81 -119.326 33.4802 -103.356 -1036.83 ENERGY: 160900 6523.7122 12229.1371 5044.9918 246.2289 -113341.8529 946.7642 0.5283 0.0000 35055.3315 -53295.1588 307.1330 -88350.4903 -53109.3111 309.0086 -12617.9651 -445.8638 455307.0573 -13.2978 -14.6145 SMD 161000 -10.3328 -13.3073 5.3454 0 0 -109.596 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 161000 -11738.2 -292.913 -1.94222 -292.913 -11693.3 -524.952 -1.6458 -521.997 -13558.3 GPRESSURE: 161000 600.32 -197.003 -185.013 -264.628 518.792 -98.5615 -246.637 -235.451 -1414.48 PRESSAVG: 161000 518.298 -179.624 35.4498 -179.624 633.392 -153.851 33.1372 -151.09 -1117.97 GPRESSAVG: 161000 527.113 -174.536 38.6947 -191.133 625.038 -153.665 24.5784 -150.848 -1120.49 TIMING: 161000 CPU: 3735.34, 0.0231505/step Wall: 3735.34, 0.0231505/step, 37.5488 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 161000 6449.2231 12301.0647 5046.9862 256.4457 -113461.9789 1104.9411 0.6179 0.0000 35180.5685 -53122.1317 308.2303 -88302.7003 -52933.8111 309.2041 -12329.9142 -98.4554 455487.3822 11.2398 10.5519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE AT STEP 161000 WRITING COORDINATES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART VELOCITIES SMD 161100 -10.4173 -13.2178 5.32978 0 0 -108.58 PRESSURE: 161100 -11895.7 -180.331 -143.133 -180.331 -11655.8 -598.576 -141.489 -598.809 -12887.3 GPRESSURE: 161100 228.329 -135.286 -292.693 -157.77 747.576 -404.364 -21.0107 -430.533 -656.354 PRESSAVG: 161100 364.298 -204.031 -10.2998 -204.031 521.677 -210.587 -9.42172 -208.774 -947.69 GPRESSAVG: 161100 358.468 -205.61 -7.94129 -198.154 521.93 -206.555 -0.0465206 -217.516 -942.37 ENERGY: 161100 6472.4560 12321.3494 4936.5880 233.4032 -113382.3603 990.4118 0.5736 0.0000 35463.2184 -52964.3598 310.7067 -88427.5782 -52772.3281 309.4214 -12146.2452 106.5171 455413.1923 -20.5715 -20.6572 SMD 161200 -10.3244 -13.2037 5.23177 0 0 -101.84 PRESSURE: 161200 -12039.8 -67.2793 -197.365 -67.2793 -11816.1 -513.32 -192.992 -515.38 -13081.8 GPRESSURE: 161200 286.476 -4.76929 -183.895 100.961 601.299 -349.141 -230.908 -409.907 -1131.1 PRESSAVG: 161200 407.967 -208.269 -22.5364 -208.269 585.658 -291.09 -17.5493 -290.942 -957.793 GPRESSAVG: 161200 411.125 -213.923 -18.967 -208.721 587.575 -291.496 -9.03772 -287.764 -965.311 ENERGY: 161200 6479.4322 12233.5996 5035.3694 234.2535 -113255.3869 1013.0768 0.5930 0.0000 35299.0024 -52960.0599 309.2679 -88259.0624 -52772.3885 309.9495 -12312.5354 -81.1089 454843.7594 11.9442 11.1295 SMD 161300 -10.4531 -12.8546 5.05328 0 0 -89.5086 PRESSURE: 161300 -11618.8 15.1485 43.5652 15.1485 -12002.7 -322.802 35.2415 -317.521 -13161.6 GPRESSURE: 161300 571.183 58.1415 -41.0967 115.418 489.358 -176.026 -93.4773 -291.381 -1054.66 PRESSAVG: 161300 400.125 -110.055 -65.754 -110.055 526.43 -95.7519 -65.6516 -92.4548 -994.153 GPRESSAVG: 161300 403.17 -109.277 -70.0209 -105.926 529.364 -90.7455 -74.5938 -94.4179 -996.033 ENERGY: 161300 6441.9404 12191.1773 5037.0917 244.3360 -113285.8647 1105.7848 0.8030 0.0000 35282.5965 -52982.1351 309.1242 -88264.7316 -52786.2853 309.3939 -12261.0306 1.9587 453756.8378 -22.5328 -21.1663 SMD 161400 -10.352 -12.5793 5.34569 0 0 -109.894 PRESSURE: 161400 -11512.4 -158.744 -66.7141 -158.744 -12157.4 -51.0716 -66.7392 -52.8306 -12549.9 GPRESSURE: 161400 609.067 -124.465 -177.23 -115.169 267.519 -13.5509 -1.86904 -64.1762 -661.261 PRESSAVG: 161400 524.97 -103.19 -40.3986 -103.19 525.196 -187.499 -45.8178 -184.873 -1035.26 GPRESSAVG: 161400 517.93 -106.998 -40.4187 -110.447 518.383 -193.351 -41.0244 -185.341 -1027.98 ENERGY: 161400 6379.4427 12174.4168 5057.2041 241.1859 -113238.8481 1088.4945 0.5307 0.0000 35394.7990 -52902.7742 310.1072 -88297.5733 -52713.9477 310.4798 -12073.2440 71.7750 455265.3240 4.9697 2.7764 SMD 161500 -10.219 -12.2407 5.68415 0 0 -133.48 PRESSURE: 161500 -11466.4 -634.834 -286.28 -634.834 -11044 -258.598 -284.231 -253.707 -12786.4 GPRESSURE: 161500 907.862 -310.746 86.0637 -175.644 1303.39 -164.857 -7.67944 -283.72 -759.028 PRESSAVG: 161500 408.99 -147.292 59.4274 -147.292 375.594 -150.443 60.6761 -147.898 -855.723 GPRESSAVG: 161500 409.633 -139.481 73.6468 -147.064 380.143 -144.711 61.6803 -147.36 -862.441 ENERGY: 161500 6454.4096 12198.4084 5048.9042 253.7909 -113422.5196 1248.1615 0.4942 0.0000 35305.2584 -52913.0926 309.3227 -88218.3509 -52731.6180 309.9368 -11765.5983 484.0765 454771.9312 -23.7126 -24.2218 SMD 161600 -9.94796 -12.0201 5.71809 0 0 -135.907 PRESSURE: 161600 -12468.2 7.94619 -394.496 7.94619 -12057.6 -257.722 -400.917 -239.637 -12980.5 GPRESSURE: 161600 -161.798 78.5126 -169.642 16.9031 106.196 -437.05 -260.769 -116.875 -1484.32 PRESSAVG: 161600 396.566 -218.058 6.07203 -218.058 567.71 -153.632 2.46394 -144.121 -880.99 GPRESSAVG: 161600 396.553 -222.649 -5.64556 -221.736 565.531 -164.331 -3.2951 -138.51 -876.079 ENERGY: 161600 6459.4562 12224.7137 4989.0024 246.3732 -113188.6125 915.7859 1.1296 0.0000 35425.5202 -52926.6312 310.3764 -88352.1514 -52733.9394 310.4359 -12502.1373 -513.3087 456407.3313 27.7620 28.6684 SMD 161700 -9.73798 -11.6809 5.63908 0 0 -130.487 PRESSURE: 161700 -11914.3 -743.963 -20.2012 -743.963 -11636.6 -665.347 -27.7857 -641.192 -13009.2 GPRESSURE: 161700 351.576 -642.417 -3.96563 -519.235 624.946 -495.549 65.915 -486.229 -1217.39 PRESSAVG: 161700 359.179 -127.349 26.1937 -127.349 509.642 -180.978 20.9429 -157.009 -764.689 GPRESSAVG: 161700 361.089 -123.268 26.9159 -121.554 506.484 -173.602 20.0582 -161.107 -768.306 ENERGY: 161700 6449.7050 12162.2804 5019.7669 246.5710 -113232.8767 1138.6705 1.3365 0.0000 35306.0623 -52908.4843 309.3298 -88214.5465 -52716.5417 310.2833 -12186.6699 -80.2908 455807.9265 34.7109 33.0891 SMD 161800 -9.59022 -11.6695 5.52699 0 0 -122.769 PRESSURE: 161800 -11907 -163.202 184.642 -163.202 -11672.4 -460.299 179.278 -454.506 -12686.2 GPRESSURE: 161800 329.824 -42.3924 295.973 -61.3233 507.129 -196.893 255.5 -441.478 -867.334 PRESSAVG: 161800 416.574 -100.49 129.837 -100.49 528.356 -247.847 121.514 -234.063 -897.074 GPRESSAVG: 161800 412.089 -105.835 125.616 -98.8813 530.805 -246.586 132.712 -237.336 -893.531 ENERGY: 161800 6439.2796 12245.2428 5064.0562 254.9101 -113433.8494 1145.6268 0.5026 0.0000 35327.8837 -52956.3475 309.5209 -88284.2312 -52778.2994 309.7846 -12088.5492 -10.1272 454706.4820 15.9518 16.4542 SMD 161900 -9.53468 -11.8772 5.10235 0 0 -93.3345 PRESSURE: 161900 -11569.4 -264.707 -56.7492 -264.707 -11610.7 -75.5902 -52.4884 -69.9525 -12788.6 GPRESSURE: 161900 479.936 -65.8194 89.1927 -189.367 547.643 -49.9835 93.9227 137.121 -878.343 PRESSAVG: 161900 442.022 -122.751 110.677 -122.751 487.628 -213.286 109.982 -210.389 -1012.81 GPRESSAVG: 161900 440.211 -127.015 105.733 -117.939 488.808 -220.195 113.94 -207.401 -1017.5 ENERGY: 161900 6338.6263 12244.3381 5033.6921 236.5601 -113534.2969 1115.4231 0.4375 0.0000 35637.4525 -52927.7672 312.2332 -88565.2198 -52730.5313 309.8193 -11989.5767 49.7453 454806.7235 -27.7202 -29.4937 SMD 162000 -10.1283 -12.3126 5.16474 0 0 -97.7392 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 162000 -11636.5 -232.321 138.454 -232.321 -11482.6 -8.66674 136.42 -1.48042 -12639.2 GPRESSURE: 162000 893.604 -272.515 141.624 -149.17 915.95 -102.599 233.138 -104.133 -494.617 PRESSAVG: 162000 507.831 -125.502 79.5077 -125.502 460.76 -121.849 80.931 -115.224 -989.41 GPRESSAVG: 162000 519.089 -130.717 88.1652 -124.644 463.427 -121.656 65.1681 -111.146 -986.24 TIMING: 162000 CPU: 3758.5, 0.0231674/step Wall: 3758.5, 0.0231674/step, 37.5698 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 162000 6391.0158 12338.1575 5104.0719 241.6239 -113670.9162 1452.2149 0.3058 0.0000 35191.6894 -52951.8369 308.3277 -88143.5263 -52766.7565 310.6225 -11919.4004 438.3125 454404.6197 -6.9395 -1.2413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE AT STEP 162000 WRITING COORDINATES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART VELOCITIES SMD 162100 -10.9648 -12.9653 5.33649 0 0 -109.741 PRESSURE: 162100 -11888.5 -230.344 196.36 -230.344 -12204.2 -115.582 196.627 -98.3618 -14055 GPRESSURE: 162100 350.551 -200.976 70.9981 -188.043 100.598 -128.296 147.862 -31.7904 -1785.24 PRESSAVG: 162100 540.099 -202.291 163.972 -202.291 573.733 -130.831 162.872 -117.211 -1118.57 GPRESSAVG: 162100 541.523 -187.653 162.633 -205.964 565.182 -134.253 160.346 -122.002 -1110.37 ENERGY: 162100 6520.7906 12251.7141 5047.5119 244.1622 -113157.2215 893.5267 0.6497 0.0000 35237.9693 -52960.8969 308.7332 -88198.8663 -52776.5788 310.2728 -12715.8867 -444.6959 454828.8723 -1.5782 -1.2231 SMD 162200 -10.5997 -13.4111 5.03074 0 0 -88.5674 PRESSURE: 162200 -10605.2 -520.466 240.108 -520.466 -12008.7 -79.4839 246.36 -67.7224 -13407.6 GPRESSURE: 162200 1310.01 -418.82 168.671 -382.041 434.843 -118.565 394.29 -244.601 -1216.5 PRESSAVG: 162200 747.97 -111.09 252.609 -111.09 435.284 -86.1429 254.388 -71.5553 -1122.8 GPRESSAVG: 162200 738.07 -110.039 244.346 -111.337 440.905 -80.4693 261.349 -78.0028 -1130.16 ENERGY: 162200 6489.1774 12291.4623 5014.2470 258.6824 -113223.7115 1107.1842 0.5208 0.0000 35053.1145 -53009.3228 307.1136 -88062.4373 -52831.2040 309.6722 -12007.1509 176.1186 454818.0778 20.1515 16.2723 SMD 162300 -10.5384 -13.0322 5.63991 0 0 -130.961 PRESSURE: 162300 -11168.2 -477.462 78.0826 -477.462 -11496.4 -197.955 83.51 -189.957 -13460.5 GPRESSURE: 162300 1134.47 -148.332 153.384 -243.455 814.863 -338.376 329.8 -113.532 -1282.49 PRESSAVG: 162300 705.244 -231.394 207.417 -231.394 424.148 -196.65 210.816 -186.594 -1160.83 GPRESSAVG: 162300 714.429 -234.878 212.385 -225.066 424.442 -197.348 213.363 -186.391 -1155.18 ENERGY: 162300 6423.6624 12189.6802 5012.1023 243.3604 -113465.7154 1217.7067 0.3006 0.0000 35434.9872 -52943.9157 310.4593 -88378.9029 -52753.5421 309.0325 -12041.7377 222.2806 454006.0974 -10.4787 -5.4373 SMD 162400 -10.7096 -12.7423 5.83125 0 0 -144.326 PRESSURE: 162400 -11920.6 -129.591 409.785 -129.591 -12373 -259.784 410.087 -250.107 -13538.5 GPRESSURE: 162400 348.056 -114.037 210.63 -96.3821 164.522 -116.796 312.782 -65.0312 -1559.99 PRESSAVG: 162400 627.07 -129.842 164.851 -129.842 536.923 -138.659 168.823 -130.076 -1109.71 GPRESSAVG: 162400 624.791 -131.912 156.731 -131.678 539.4 -139.454 167.196 -120.331 -1115.15 ENERGY: 162400 6455.6638 12298.3501 4993.3613 229.9421 -113165.7500 954.8481 0.8175 0.0000 35248.8680 -52983.8990 308.8287 -88232.7670 -52791.2498 309.6523 -12610.6913 -349.1360 454676.4465 18.0951 16.3475 SMD 162500 -10.3374 -12.8761 5.76421 0 0 -139.737 PRESSURE: 162500 -11381.3 -541.08 204.398 -541.08 -11619.5 -107.598 202.224 -90.1012 -12951.6 GPRESSURE: 162500 905.789 -341.316 80.232 -130.949 769.376 -43.7165 196.797 52.4906 -840.414 PRESSAVG: 162500 608.296 -201.157 109.134 -201.157 475.677 -93.1933 111.117 -76.4231 -1030.46 GPRESSAVG: 162500 605.238 -196.033 125.823 -201.795 473.559 -92.5842 112.032 -90.5431 -1041.21 ENERGY: 162500 6441.8599 12336.2595 4996.0715 250.4919 -113323.0125 1105.9240 1.1230 0.0000 35208.3706 -52982.9121 308.4738 -88191.2827 -52803.4314 309.5496 -11984.1379 278.2505 454076.9564 17.8386 12.5280 SMD 162600 -10.4161 -13.0976 5.82491 0 0 -144.024 PRESSURE: 162600 -11483.8 -381.708 560.238 -381.708 -11461.2 -86.8781 553.947 -72.5904 -13042.8 GPRESSURE: 162600 757.042 -225.906 349.289 -174.082 778.032 -55.1806 279.902 20.7205 -997.31 PRESSAVG: 162600 669.887 -158.009 139.607 -158.009 524.562 -95.7494 136.985 -77.6886 -1152.4 GPRESSAVG: 162600 672.802 -153.6 131.846 -168.297 524.939 -105.687 138.924 -68.0911 -1141.61 ENERGY: 162600 6388.4215 12301.7016 5029.0381 247.5050 -113700.3989 1252.2947 1.3151 0.0000 35482.3636 -52997.7594 310.8744 -88480.1229 -52807.1622 309.1895 -11995.9159 179.2548 455206.2166 14.0149 18.7090 SMD 162700 -10.6766 -12.9779 5.50409 0 0 -121.803 PRESSURE: 162700 -11476.5 -577.345 655.302 -577.345 -11572.2 -12.8669 653.601 12.1091 -13250.6 GPRESSURE: 162700 842.659 -201.226 250.866 -253.208 770.058 -3.25933 434.982 63.6423 -1352.2 PRESSAVG: 162700 637.732 -117.608 326.929 -117.608 494.406 -83.9909 324.564 -66.0242 -1174.23 GPRESSAVG: 162700 638.356 -129.008 341.079 -115.417 488.371 -79.5824 305.751 -67.0704 -1173.26 ENERGY: 162700 6374.0714 12332.0222 5041.2745 236.3371 -113312.3610 997.2722 1.3525 0.0000 35430.2919 -52899.7391 310.4182 -88330.0310 -52709.4479 309.8549 -12099.7504 86.8399 455623.0812 -14.0310 -15.5125 SMD 162800 -10.3016 -12.8599 5.31699 0 0 -108.873 PRESSURE: 162800 -12036.8 -364.037 318.468 -364.037 -12124.4 28.7355 316.278 57.0263 -13183 GPRESSURE: 162800 536.242 -335.421 296.459 -215.79 412.714 8.06258 314.488 175.799 -999.409 PRESSAVG: 162800 601.106 -59.7008 227.316 -59.7008 482.503 -141.254 225.764 -112.829 -992.587 GPRESSAVG: 162800 601.649 -50.5927 226.922 -54.9833 486.048 -137.234 245.141 -107.698 -999.315 ENERGY: 162800 6488.7204 12269.7244 5088.6182 238.0449 -113794.5480 1246.3979 1.8086 0.0000 35569.8224 -52891.4111 311.6407 -88461.2336 -52711.0449 310.7069 -12448.0653 -16.8178 454967.6820 30.3407 29.4609 SMD 162900 -9.59802 -12.8438 5.16155 0 0 -98.1426 PRESSURE: 162900 -11824.2 -130.161 -46.7278 -130.161 -12118.9 -132.696 -56.7889 -109.757 -13248.8 GPRESSURE: 162900 594.499 48.8072 -21.4541 -109.289 333.302 -32.6023 112.754 -124.911 -1236.88 PRESSAVG: 162900 586.697 -69.7677 100.072 -69.7677 467.216 -26.2133 93.3112 0.0167902 -1091.49 GPRESSAVG: 162900 586.941 -80.1793 93.0105 -74.6782 461.53 -28.9196 82.0061 3.00158 -1083.74 ENERGY: 162900 6483.7380 12206.0384 5062.0010 242.4501 -113227.3614 1093.6963 1.3707 0.0000 35220.2661 -52917.8008 308.5781 -88138.0669 -52732.6348 310.7489 -12397.3159 -103.0266 454946.5880 -12.5264 -11.7573 SMD 163000 -9.35457 -12.3009 5.3458 0 0 -111.014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 163000 -11451.2 -103.647 220.737 -103.647 -11839.7 -150.126 210.523 -129.726 -12289.1 GPRESSURE: 163000 724.116 -17.5184 305.031 241.425 585.974 -37.9745 75.1572 140.602 -554.638 PRESSAVG: 163000 552.005 -123.303 166.012 -123.303 450.612 21.4175 155.346 42.4736 -1038.49 GPRESSAVG: 163000 554.291 -114.009 158.079 -122.206 450.817 29.3819 161.428 33.9046 -1044.51 TIMING: 163000 CPU: 3781.52, 0.0230187/step Wall: 3781.52, 0.0230187/step, 37.3223 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 163000 6451.1961 12288.8847 5026.2436 241.2736 -113257.7413 1104.4618 1.0330 0.0000 35355.4875 -52789.1609 309.7628 -88144.6484 -52596.2763 309.5857 -11860.0016 251.8177 455857.7127 -11.9575 -13.1341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE AT STEP 163000 WRITING COORDINATES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART VELOCITIES SMD 163100 -9.36053 -11.8991 5.41376 0 0 -115.804 PRESSURE: 163100 -12275.4 -52.606 272.212 -52.606 -11837.3 -37.4248 271.973 -15.4425 -13488.2 GPRESSURE: 163100 162.855 12.5002 314.608 -72.9189 156.903 -39.2385 201.508 94.1898 -1196.32 PRESSAVG: 163100 610.548 -47.5685 278.137 -47.5685 494.201 -14.3935 271.354 5.42177 -1160.28 GPRESSAVG: 163100 597.714 -48.2102 280.723 -44.5937 501.725 -20.7356 268.743 15.346 -1163.59 ENERGY: 163100 6438.4547 12307.9140 5089.5323 264.8323 -113116.4392 914.5956 1.7940 0.0000 35256.2322 -52843.0842 308.8932 -88099.3164 -52654.6946 310.1382 -12533.6495 -292.1871 456014.8678 -18.5117 -21.3840 SMD 163200 -9.41502 -12.3419 5.08861 0 0 -93.2831 PRESSURE: 163200 -11977.7 -112.631 19.9714 -112.631 -12009.4 88.7875 18.3456 107.517 -13784.1 GPRESSURE: 163200 331.879 -96.8176 -31.0604 -151.746 166.451 65.7285 -201.686 46.9057 -1504.88 PRESSAVG: 163200 497.263 -70.903 154.347 -70.903 534.805 12.7848 155.249 29.9182 -1000.28 GPRESSAVG: 163200 504.737 -76.0098 160.733 -74.8312 525.864 13.0908 158.491 26.2031 -998.724 ENERGY: 163200 6493.4384 12271.9387 5098.4828 242.1774 -113199.9098 884.1227 1.3744 0.0000 35419.7783 -52788.5972 310.3261 -88208.3755 -52602.1285 310.1524 -12590.3931 -335.5180 456032.7743 10.5946 10.6257 SMD 163300 -9.60972 -12.5825 5.1682 0 0 -98.8822 PRESSURE: 163300 -11986.7 -203.945 122.014 -203.945 -11417.4 -29.8625 117.586 -18.7574 -13288 GPRESSURE: 163300 272.027 -35.9348 -2.82511 -282.511 882.87 18.2507 17.0322 -71.7864 -1059.25 PRESSAVG: 163300 622.583 -66.2312 138.347 -66.2312 548.843 17.6698 132.16 31.9491 -1142.64 GPRESSAVG: 163300 620.295 -68.3901 130.768 -67.7358 558.014 24.6572 124.243 29.1773 -1140.91 ENERGY: 163300 6421.4168 12254.9113 5075.2553 242.0267 -113222.3652 1067.9070 0.8593 0.0000 35491.3685 -52668.6203 310.9533 -88159.9887 -52480.8151 310.6263 -12230.6688 31.8824 454730.3005 9.5954 12.4667 SMD 163400 -10.0054 -12.3539 5.00355 0 0 -87.5121 PRESSURE: 163400 -11602.8 -189.707 132.199 -189.707 -11473.4 106.604 138.602 124.834 -13084.8 GPRESSURE: 163400 490.552 -224.917 -25.2323 -64.5285 565.101 297.248 -30.1775 182.313 -887.062 PRESSAVG: 163400 582.454 -150.708 138.867 -150.708 415.651 -147.307 141.981 -136.895 -1049.86 GPRESSAVG: 163400 587.447 -150.237 148.987 -148.908 415.409 -145.411 145.923 -135.809 -1059.85 ENERGY: 163400 6517.4572 12241.7266 5086.7644 260.0513 -112786.3757 928.1178 1.1990 0.0000 35042.7646 -52708.2947 307.0229 -87751.0594 -52526.6986 309.8597 -12053.6897 56.1972 455646.1869 -17.2506 -18.9965 SMD 163500 -9.79681 -12.6953 4.94961 0 0 -83.8341 PRESSURE: 163500 -12072.5 -7.80618 200.053 -7.80618 -12419.1 -466.377 204.551 -454.873 -13596.3 GPRESSURE: 163500 135.188 114.694 227.078 -61.469 -109.711 -217.736 333.879 -132.321 -1602.69 PRESSAVG: 163500 676.873 -139.18 98.2923 -139.18 501.89 -35.7572 101.888 -24.4737 -1128.86 GPRESSAVG: 163500 677.051 -137.12 100.065 -138.682 506.134 -43.7199 96.2288 -22.2034 -1122.76 ENERGY: 163500 6619.7069 12299.7909 5047.5172 259.2367 -113177.6120 942.5612 0.6891 0.0000 35329.8863 -52678.2238 309.5385 -88008.1101 -52493.9065 310.7868 -12695.9763 -525.7363 455860.4689 16.6347 20.1401 SMD 163600 -9.91638 -12.6031 5.35654 0 0 -112.177 PRESSURE: 163600 -11923.3 -50.5979 209.578 -50.5979 -11721.5 -224.878 204.464 -217.614 -13326.6 GPRESSURE: 163600 287.883 -57.7697 230.558 -34.6655 722.25 -164.127 194.41 -240.067 -1190.39 PRESSAVG: 163600 639.842 -57.168 161.682 -57.168 518.132 -59.2359 160.407 -47.0705 -1083.08 GPRESSAVG: 163600 637.471 -55.9923 150.689 -50.2066 519.397 -66.129 169.707 -49.9932 -1084.53 ENERGY: 163600 6468.8383 12264.9650 5048.4714 245.9414 -113381.4963 1186.2212 0.6272 0.0000 35485.7355 -52680.6962 310.9039 -88166.4318 -52493.9526 311.0803 -12323.7885 -60.0839 455567.5688 24.9655 24.1131 SMD 163700 -10.1558 -12.2932 5.78836 0 0 -142.249 PRESSURE: 163700 -11463.8 -152.428 825.052 -152.428 -12261.6 101.597 825.874 100.248 -13180.2 GPRESSURE: 163700 529.635 23.2306 808.764 -52.2799 276.889 123.814 448.87 -76.0134 -1103.37 PRESSAVG: 163700 617.22 -115.097 160.584 -115.097 516.281 -49.5423 155.68 -46.9309 -1042.36 GPRESSAVG: 163700 613.313 -110.237 169.505 -124.97 516.53 -52.0995 149.881 -41.5661 -1038.01 ENERGY: 163700 6423.4839 12227.3892 5053.1138 262.3841 -113260.6895 1010.9599 0.2347 0.0000 35579.6069 -52703.5170 311.7264 -88283.1239 -52513.2363 311.0706 -12301.8575 -98.9470 454946.7129 30.3799 30.6108 SMD 163800 -10.0094 -11.9464 5.67348 0 0 -134.336 PRESSURE: 163800 -11553.2 -124.751 527.147 -124.751 -11917 118.724 529.98 125.999 -13164.2 GPRESSURE: 163800 758.8 9.7896 282.47 12.4427 664.381 122.489 384.728 -12.5209 -1105.46 PRESSAVG: 163800 608.193 -92.521 289.861 -92.521 497.832 -32.0786 289.447 -27.2045 -1118.01 GPRESSAVG: 163800 606.843 -91.7981 286.97 -86.8853 495.999 -26.602 283.325 -31.3939 -1120.07 ENERGY: 163800 6388.2804 12311.6000 5026.4408 240.1677 -113435.0181 1154.8125 0.5787 0.0000 35528.1914 -52784.9465 311.2759 -88313.1379 -52595.6387 310.9085 -12211.4645 105.9081 453991.1430 -3.9946 -5.7425 SMD 163900 -10.1209 -11.9165 5.40176 0 0 -115.527 PRESSURE: 163900 -12051.2 262.512 -25.1095 262.512 -11614.6 -517.049 -26.6675 -513.979 -13682.4 GPRESSURE: 163900 392.116 312.617 52.0141 156.944 556.582 -362.601 47.2445 -344.183 -1232.71 PRESSAVG: 163900 626.034 -179.774 239.479 -179.774 631.603 -155.309 236.639 -149.566 -1161.54 GPRESSAVG: 163900 635.387 -194.911 240.826 -183.3 618.804 -141.774 245.824 -152.56 -1159.3 ENERGY: 163900 6366.0715 12269.6555 5073.7381 242.9424 -113250.0213 1031.4067 0.9326 0.0000 35432.7149 -52832.5594 310.4394 -88265.2743 -52639.3443 310.3143 -12449.3836 -94.6705 454586.9216 32.0316 31.6292 SMD 164000 -10.297 -12.4853 5.10396 0 0 -94.9056 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 164000 -11869 -224.288 240.559 -224.288 -11699.4 -334.256 240.246 -341.881 -13661.3 GPRESSURE: 164000 513.268 -108.557 426.591 -328.203 770.539 -119.124 232.656 -176.549 -1374.23 PRESSAVG: 164000 622.17 -16.2567 115.029 -16.2567 588.759 -62.8515 111.467 -66.0211 -1232.21 GPRESSAVG: 164000 613.353 -10.8002 120.844 -10.9031 590.164 -77.3823 103.151 -64.5342 -1231.75 TIMING: 164000 CPU: 3804.81, 0.023284/step Wall: 3804.81, 0.023284/step, 37.746 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 164000 6469.5035 12271.2447 5017.1020 244.7124 -113535.4152 1314.2492 1.3615 0.0000 35451.5271 -52765.7148 310.6042 -88217.2420 -52579.4825 310.2459 -12409.9043 -30.1402 454370.4562 -7.0944 -9.4118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE AT STEP 164000 WRITING COORDINATES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART VELOCITIES SMD 164100 -10.1057 -12.6152 5.37689 0 0 -113.938 PRESSURE: 164100 -11144.3 -127.369 -123.677 -127.369 -11655.6 -203.469 -126.635 -200.536 -12662.6 GPRESSURE: 164100 930.227 -125.741 107.611 -95.2171 549.99 -179.939 126.292 -117.298 -811.659 PRESSAVG: 164100 594.977 -46.388 156.562 -46.388 525.95 -26.6455 156.103 -26.5604 -1122.15 GPRESSAVG: 164100 601.764 -44.9742 159.897 -41.8023 529.276 -28.4846 153.424 -19.3592 -1128.21 ENERGY: 164100 6443.7369 12313.4865 5095.0543 239.1079 -113365.6419 1191.3030 0.9655 0.0000 35304.3329 -52777.6549 309.3146 -88081.9878 -52588.5652 310.3699 -11820.8577 222.8529 454468.2721 -0.4088 0.9430 SMD 164200 -10.0626 -12.3716 5.75075 0 0 -139.983 PRESSURE: 164200 -11000.6 -114.066 -104.727 -114.066 -11490.4 20.4331 -103.691 25.5555 -12844.2 GPRESSURE: 164200 982.276 -56.5572 130.13 -1.04942 650.31 2.72502 200.444 23.4765 -598.795 PRESSAVG: 164200 749.374 -56.7892 139.437 -56.7892 383.623 -57.4196 140.641 -54.1853 -1219.59 GPRESSAVG: 164200 749.361 -57.0241 128.775 -60.3896 387.275 -58.3899 141.903 -56.0416 -1217.61 ENERGY: 164200 6435.2749 12272.2207 5022.8038 241.6393 -113539.5175 1300.3459 1.3807 0.0000 35412.8985 -52852.9539 310.2658 -88265.8523 -52667.1616 310.4624 -11778.4159 344.5967 453285.6036 -28.8639 -26.9913 LDB: ============= START OF LOAD BALANCING ============== 3853.86 LDB: ============== END OF LOAD BALANCING =============== 3853.86 SMD 164300 -9.99053 -11.8012 6.19557 0 0 -170.958 PRESSURE: 164300 -11507.6 -92.0714 44.9479 -92.0714 -11752.1 271.788 52.9874 278.914 -13154.9 GPRESSURE: 164300 487.294 -32.1095 225.733 -113.7 498.307 114.823 112.128 176.302 -1050.92 PRESSAVG: 164300 586.676 -166.868 95.1911 -166.868 426.955 -104.627 99.1061 -99.2772 -1015.77 GPRESSAVG: 164300 588.799 -161.549 97.1552 -171.257 427.929 -99.2892 105.022 -108.986 -1013.02 ENERGY: 164300 6465.9756 12243.0899 5014.5415 267.4736 -113026.2672 1028.6465 0.8444 0.0000 35163.1451 -52842.5507 308.0776 -88005.6957 -52653.3430 310.3720 -12138.1860 -21.7727 455393.7404 -0.7132 1.2370 LDB: ============= START OF LOAD BALANCING ============== 3856.17 LDB: TIME 3856.17 LOAD: AVG 1.53348 MAX 1.57563 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25203 LDB: TIME 3856.17 LOAD: AVG 1.53348 MAX 1.57563 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25203 LDB: ============== END OF LOAD BALANCING =============== 3856.17 SMD 164400 -9.88235 -11.6415 5.75678 0 0 -140.54 PRESSURE: 164400 -11879 -180.05 33.3965 -180.05 -11897 282.469 28.8332 298.945 -13297 GPRESSURE: 164400 467.893 -44.682 35.5186 -58.0679 402.402 -36.65 43.0961 192.271 -1247.76 PRESSAVG: 164400 671.253 -61.6406 -25.7299 -61.6406 579.519 -68.4538 -23.3443 -56.6767 -1146.55 GPRESSAVG: 164400 656.593 -70.4355 -35.0193 -66.7817 583.775 -66.6628 -26.7613 -54.6176 -1137.86 ENERGY: 164400 6540.5485 12185.5262 5025.0257 257.0287 -113529.6584 1260.2031 0.8562 0.0000 35393.8720 -52866.5979 310.0991 -88260.4699 -52679.6419 309.8003 -12357.6541 -125.8228 454574.4926 34.7405 34.1693 SMD 164500 -10.0523 -12.5013 5.40419 0 0 -116.112 PRESSURE: 164500 -11657.4 -249.742 -57.4566 -249.742 -11409.9 406.5 -60.8875 405.157 -13450 GPRESSURE: 164500 715.102 -26.4073 -67.2102 -123.136 965.569 207.665 -56.0125 251.708 -1046.67 PRESSAVG: 164500 509.885 -35.7795 -27.721 -35.7795 579.767 -0.337786 -32.6769 8.22011 -1124.69 GPRESSAVG: 164500 519.404 -30.0556 -25.6578 -28.002 579.644 1.85319 -26.5259 9.3829 -1139.62 ENERGY: 164500 6408.3807 12109.0844 5037.3374 237.1472 -113245.3996 1188.1843 0.1975 0.0000 35411.0021 -52854.0660 310.2492 -88265.0681 -52667.6437 310.0370 -12172.4563 211.3327 454899.1354 -11.6794 -13.5225 SMD 164600 -10.4422 -12.9688 5.34937 0 0 -112.373 PRESSURE: 164600 -11201.2 -219.935 -62.1841 -219.935 -11082.4 501.588 -66.4562 504.766 -13118 GPRESSURE: 164600 1059.68 -103.671 -108.433 -63.2706 937.61 241.53 -115.153 393.059 -832.606 PRESSAVG: 164600 546.179 -99.1978 25.5076 -99.1978 611.303 -15.8585 22.1673 -15.2078 -1253.6 GPRESSAVG: 164600 549.725 -93.6607 25.5004 -91.5781 601.835 -19.954 28.9789 -14.1962 -1242.34 ENERGY: 164600 6419.7879 12176.5172 5027.4728 234.7717 -113132.4696 1183.3936 0.4746 0.0000 35183.1590 -52906.8928 308.2530 -88090.0518 -52722.4868 309.4350 -11800.5477 388.2274 453549.4353 -32.0386 -30.2614 SMD 164700 -11.159 -13.3182 5.64018 0 0 -132.648 PRESSURE: 164700 -11754.5 -327.554 301.663 -327.554 -11631.2 -42.6596 290.415 -35.9135 -13898.8 GPRESSURE: 164700 542.008 -303.766 142.201 -262.961 642.785 103.75 392.193 35.6128 -1663.45 PRESSAVG: 164700 581.109 -50.134 71.572 -50.134 680.667 73.4758 63.4045 78.9579 -1143.6 GPRESSAVG: 164700 583.214 -53.662 70.3463 -59.9984 679.595 78.296 55.3267 76.7987 -1152.31 ENERGY: 164700 6354.1554 12131.8232 5041.0575 245.9237 -112995.2464 905.6629 0.9497 0.0000 35353.2738 -52962.4001 309.7434 -88315.6739 -52770.9829 309.5024 -12428.1488 -159.5533 453418.5910 39.3915 36.8321 SMD 164800 -10.9579 -13.5813 5.31073 0 0 -109.827 PRESSURE: 164800 -11730.7 107.994 320.923 107.994 -11454.2 -405.981 310.16 -408.243 -13385.3 GPRESSURE: 164800 669.078 125.137 145.593 24.8452 624.43 -294.94 173.198 -41.0641 -1384.57 PRESSAVG: 164800 678.08 -82.2637 137.475 -82.2637 524.252 -25.4287 125.653 -21.5905 -1205.74 GPRESSAVG: 164800 670.277 -75.4423 135.308 -80.1528 521.557 -38.8831 120.392 -14.7072 -1201.08 ENERGY: 164800 6568.5116 12185.6630 5001.4629 263.1420 -113127.7205 1084.0352 0.7575 0.0000 35068.0420 -52956.1062 307.2444 -88024.1482 -52773.8261 308.8301 -12190.0475 -30.3531 453652.8673 -1.1354 -3.0829 SMD 164900 -11.0224 -13.2504 5.46252 0 0 -120.443 PRESSURE: 164900 -11859.3 -10.1121 21.5483 -10.1121 -11629.1 -97.9097 19.0263 -103.465 -12834 GPRESSURE: 164900 703.181 160.483 165.98 -41.1698 358.931 -97.8607 25.9313 3.99975 -1063.86 PRESSAVG: 164900 564.227 -9.14448 58.0797 -9.14448 622.918 -115.231 52.3272 -117.429 -1079.26 GPRESSAVG: 164900 566.541 -15.7059 60.0741 -5.73394 627.007 -106.879 58.4052 -115.762 -1077.54 ENERGY: 164900 6425.3348 12273.4484 4970.0103 241.1576 -113187.3333 1134.5777 1.1839 0.0000 35178.1729 -52963.4477 308.2093 -88141.6206 -52776.5664 309.3428 -12107.4413 -0.5839 454779.5655 35.9600 38.6695 SMD 165000 -11.1681 -13.338 5.42631 0 0 -117.997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 165000 -12364.3 -237.538 239.7 -237.538 -11775.5 -0.206492 245.093 -1.67457 -12912.7 GPRESSURE: 165000 181.474 8.76379 132.733 21.3221 313.606 0.903845 377.709 46.8555 -1015.89 PRESSAVG: 165000 497.685 -74.5137 57.7949 -74.5137 544.725 -27.1564 58.9928 -28.9855 -1076.51 GPRESSAVG: 165000 501.19 -78.5237 62.3681 -76.6027 544.516 -17.9686 62.5712 -39.5336 -1083.21 TIMING: 165000 CPU: 3827.95, 0.023141/step Wall: 3827.95, 0.023141/step, 37.5076 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 165000 6440.0593 12290.2183 5022.6368 238.2775 -113279.8833 1143.9677 0.5779 0.0000 35208.2846 -52935.8612 308.4731 -88144.1458 -52750.6863 309.5455 -12350.8243 -173.6023 454857.3838 -11.3659 -12.5004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES SMD 165100 -11.1076 -13.6048 5.40855 0 0 -116.833 PRESSURE: 165100 -11301.8 14.3966 115.999 14.3966 -11162.9 -81.5937 122.226 -80.3435 -13288.7 GPRESSURE: 165100 988.725 191.077 87.1918 76.4253 834.808 -24.8613 -75.921 -232.136 -885.111 PRESSAVG: 165100 539.09 -5.82331 129.901 -5.82331 486.69 -53.5481 137.283 -54.1293 -1060.45 GPRESSAVG: 165100 532.186 -3.6467 113.429 -13.6469 492.946 -61.3046 132.79 -48.5535 -1057.51 ENERGY: 165100 6348.4409 12378.7447 5010.6404 237.3198 -113392.9370 1133.4056 0.6912 0.0000 35372.9879 -52910.7065 309.9161 -88283.6944 -52720.9914 309.9001 -11917.7815 312.8075 454430.4196 -11.5573 -10.7933 SMD 165200 -10.6677 -13.7039 5.28641 0 0 -108.415 PRESSURE: 165200 -12269.1 23.3852 -108.235 23.3852 -11841.6 91.3646 -106.341 96.5507 -14116.3 GPRESSURE: 165200 -69.1574 -4.74838 -332.446 166.652 -37.1953 165.803 -399.776 -25.9941 -1676.44 PRESSAVG: 165200 570.055 -3.98685 -21.3004 -3.98685 640.612 -74.6925 -20.4321 -69.9464 -1175.67 GPRESSAVG: 165200 570.322 8.27552 -7.24788 0.524887 631.507 -77.4609 -25.9528 -65.2273 -1165.54 ENERGY: 165200 6477.0082 12349.9647 5062.9177 247.6101 -113353.0270 947.1630 0.6906 0.0000 35355.9394 -52911.7334 309.7668 -88267.6728 -52724.4860 310.5985 -12742.3265 -594.2654 454365.6914 11.6656 12.0976 SMD 165300 -10.9582 -13.6025 5.48764 0 0 -122.467 PRESSURE: 165300 -11414.9 92.7948 -336.224 92.7948 -11419.2 -425.974 -335.676 -416.839 -12863.6 GPRESSURE: 165300 1073.59 76.166 -174.218 39.389 703.248 -163.066 -284.18 -302.116 -554.003 PRESSAVG: 165300 561.193 -63.3442 -37.5059 -63.3442 612.801 -64.5195 -32.2608 -58.1379 -1187.01 GPRESSAVG: 165300 558.064 -86.5709 -35.7655 -52.3491 617.195 -63.3968 -20.094 -71.2046 -1189.19 ENERGY: 165300 6446.0843 12263.3719 5007.5018 242.7402 -113414.9475 1232.4504 0.9284 0.0000 35267.2647 -52954.6058 308.9898 -88221.8704 -52768.5114 309.0360 -11899.2143 407.6116 453943.0976 -4.3399 -4.6438 SMD 165400 -10.7645 -13.7844 5.19762 0 0 -102.385 PRESSURE: 165400 -11455.2 91.3586 5.49498 91.3586 -11179.3 -153.967 13.5787 -145.304 -13087.8 GPRESSURE: 165400 928.231 124.577 69.7936 -156.452 1201.8 -34.0223 134.267 34.1467 -845.641 PRESSAVG: 165400 491.94 58.5243 86.6379 58.5243 667.142 15.6092 90.3605 24.5823 -1126.54 GPRESSAVG: 165400 497.815 66.9727 80.8394 47.5523 673.604 11.7636 81.8626 32.6841 -1128.93 ENERGY: 165400 6398.4772 12349.3545 5020.3753 234.3300 -113592.8959 1234.2603 1.6817 0.0000 35520.4989 -52833.9180 311.2085 -88354.4168 -52645.6870 310.8182 -11907.4263 428.1284 453835.0018 10.8473 14.1626 SMD 165500 -10.6661 -13.5197 5.3071 0 0 -110.062 PRESSURE: 165500 -12469.8 199.53 -158.962 199.53 -11959.7 -245.147 -155.273 -234.798 -13332.3 GPRESSURE: 165500 -80.0864 61.6256 44.8278 197.767 214.6 -84.1355 62.9016 -93.0657 -1496.05 PRESSAVG: 165500 529.553 4.09327 -9.55842 4.09327 533.784 -65.1024 -1.59071 -54.4968 -1142.72 GPRESSAVG: 165500 531.131 11.6329 3.87496 10.5238 522.429 -55.6747 -4.26687 -56.6773 -1145.13 ENERGY: 165500 6490.8265 12333.5304 5019.9269 248.3138 -113186.1904 1077.3176 0.2834 0.0000 35134.0283 -52881.9635 307.8225 -88015.9918 -52701.6721 309.5999 -12587.2427 -453.8468 454603.4885 -26.4614 -30.5223 SMD 165600 -10.8068 -13.2753 5.25543 0 0 -106.541 PRESSURE: 165600 -11784.3 80.8332 89.7779 80.8332 -11811.4 -315.83 87.9057 -311.613 -12787.6 GPRESSURE: 165600 717.059 -124.126 122.951 78.8454 587.959 -197.767 264.035 -127.345 -550.493 PRESSAVG: 165600 452.011 26.3129 -59.3024 26.3129 601.143 -127.93 -58.9186 -122.799 -1036.43 GPRESSAVG: 165600 443.843 15.8856 -61.097 23.4501 610.566 -128.077 -62.2423 -128.49 -1038.32 ENERGY: 165600 6437.5996 12227.6004 4997.0636 232.9181 -113663.7685 1399.1325 0.3742 0.0000 35405.3316 -52963.7485 310.1995 -88369.0801 -52775.2982 309.2067 -12127.7965 251.5086 453990.6353 5.5755 5.3634 SMD 165700 -10.5892 -13.2415 5.10897 0 0 -96.4348 PRESSURE: 165700 -12509.8 -402.817 -209.132 -402.817 -11297.1 134.228 -212.24 137.508 -14253.9 GPRESSURE: 165700 319.459 -102.042 -124.486 -157.31 713.67 -29.323 -194.007 -92.541 -1701.2 PRESSAVG: 165700 542.683 29.4633 16.1932 29.4633 642.474 32.3679 14.7738 38.6062 -1182.09 GPRESSAVG: 165700 546.042 31.0015 6.51715 26.6982 640.711 27.4325 26.1104 39.0958 -1180.87 ENERGY: 165700 6481.7630 12370.2919 5022.4651 235.6527 -113390.6436 1050.6011 0.3996 0.0000 35231.7157 -52997.7545 308.6784 -88229.4702 -52809.0810 310.3111 -12686.9252 -222.6919 454867.1535 1.0217 1.9601 SMD 165800 -11.0089 -12.9359 5.16421 0 0 -100.342 PRESSURE: 165800 -11799.4 155.68 -207.677 155.68 -11571.5 214.943 -211.591 227.224 -13602.5 GPRESSURE: 165800 634.319 95.082 -197.68 -72.5217 718.762 125.09 -82.5276 83.3636 -1254.93 PRESSAVG: 165800 666.939 -41.7546 -27.1284 -41.7546 549.576 -23.3899 -31.9185 -17.5904 -1239.66 GPRESSAVG: 165800 673.128 -37.5388 -28.3313 -41.447 531.756 -23.8533 -40.0161 -5.36077 -1234.52 ENERGY: 165800 6440.7358 12305.9469 5062.4071 234.9932 -113423.9941 1084.6710 0.5998 0.0000 35310.9871 -52983.6533 309.3729 -88294.6404 -52797.2949 310.0508 -12324.5030 32.7170 455819.8776 -7.7144 -9.8795 SMD 165900 -11.1391 -13.0563 5.39306 0 0 -116.312 PRESSURE: 165900 -11870.6 223.173 -140.132 223.173 -12003.5 139.428 -148.842 142.93 -13942.3 GPRESSURE: 165900 255.27 65.6116 11.0695 49.5018 157.541 -21.0566 -55.5243 -187.696 -1605.24 PRESSAVG: 165900 546.93 40.4197 103.417 40.4197 621.059 15.3594 94.1656 22.1901 -1144.39 GPRESSAVG: 165900 536.786 35.6248 98.948 44.0312 627.958 18.6148 100.616 15.0364 -1147.26 ENERGY: 165900 6399.3473 12231.9238 5037.9836 241.6593 -113337.4858 1071.7525 0.6915 0.0000 35413.3799 -52940.7480 310.2700 -88354.1279 -52751.1652 310.1443 -12605.4394 -397.4762 456056.1430 7.8664 5.8274 SMD 166000 -10.5968 -13.2543 4.92537 0 0 -83.887 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 166000 -11552.2 -433.449 15.7988 -433.449 -11033.8 -156.033 9.5789 -148.814 -12768.1 GPRESSURE: 166000 871.896 -469.98 91.0779 -353.301 1076.07 152.029 53.485 -28.9548 -710.396 PRESSAVG: 166000 537.393 33.3389 81.9392 33.3389 713.468 55.7247 74.9284 60.225 -1243.03 GPRESSAVG: 166000 541.293 23.0569 79.3428 38.1767 720.318 54.7188 72.0083 69.6479 -1245.27 TIMING: 166000 CPU: 3851.02, 0.0230767/step Wall: 3851.02, 0.0230767/step, 37.397 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 166000 6452.9035 12464.1220 5055.9440 230.9218 -113417.5419 1148.5441 0.8044 0.0000 35075.9818 -52988.3203 307.3139 -88064.3020 -52803.4210 309.2914 -11784.7035 412.5244 455092.4363 2.6100 5.4482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 WRITING COORDINATES TO DCD FILE AT STEP 166000 WRITING COORDINATES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART VELOCITIES SMD 166100 -10.2743 -13.001 5.05105 0 0 -92.6885 PRESSURE: 166100 -11420.2 -263.338 305.37 -263.338 -11292.3 17.9328 307.802 32.1248 -13298.3 GPRESSURE: 166100 677.402 -88.2208 267.278 -335.652 720.15 24.373 287.992 -10.761 -1277.86 PRESSAVG: 166100 601.315 -67.4346 3.98696 -67.4346 679.312 -1.56942 4.39431 8.97377 -1321.46 GPRESSAVG: 166100 595.742 -43.6807 4.92935 -82.4502 677.986 7.63042 -2.65597 7.8936 -1317.22 ENERGY: 166100 6460.8131 12340.0912 5055.7731 244.2953 -113396.4789 1104.0636 0.5427 0.0000 35181.3011 -53009.5987 308.2367 -88190.8999 -52825.4133 308.5313 -12003.5802 39.8963 455875.2376 -13.6103 -14.4961 SMD 166200 -10.4622 -12.6981 5.50072 0 0 -124.001 PRESSURE: 166200 -11637.6 -274.792 171.837 -274.792 -11553 -293.658 170.314 -287.258 -12809.8 GPRESSURE: 166200 492.366 -67.9446 104.219 -177.823 498.555 -118.06 78.1614 -250.431 -922.443 PRESSAVG: 166200 670.971 54.2531 51.003 54.2531 558.19 49.5919 50.1808 59.643 -1301.75 GPRESSAVG: 166200 673.952 42.9779 59.3921 61.3774 557.997 23.0523 44.5399 59.9888 -1300.2 ENERGY: 166200 6465.7660 12232.0844 5013.5264 249.9586 -113209.7129 1039.2829 0.5322 0.0000 35185.7558 -53022.8067 308.2757 -88208.5625 -52845.3654 308.7250 -12000.1343 22.8260 456424.6004 -24.1972 -22.7511 SMD 166300 -10.294 -12.2872 5.59163 0 0 -130.386 PRESSURE: 166300 -11595.5 -151.484 121.86 -151.484 -11640.9 -123.685 119.548 -114.985 -13148.8 GPRESSURE: 166300 559.353 -2.85113 90.5332 -14.3576 881.99 165.356 -141.398 52.6574 -690.691 PRESSAVG: 166300 633.835 23.1828 39.6018 23.1828 675.204 -56.3086 34.9803 -49.2932 -1191.17 GPRESSAVG: 166300 639.621 29.9912 43.8259 19.1631 674.925 -40.4656 34.3629 -46.5702 -1189.84 ENERGY: 166300 6508.6226 12282.7631 5063.3070 256.2006 -113677.1173 1234.7945 0.6808 0.0000 35197.1067 -53133.6421 308.3752 -88330.7487 -52952.4007 308.9907 -12128.3983 250.2176 454578.9101 39.2884 41.5689 SMD 166400 -9.56983 -11.9885 5.27993 0 0 -108.8 PRESSURE: 166400 -11280.3 -140.742 -15.0151 -140.742 -12024.2 -103.265 -22.9069 -99.0193 -13937.9 GPRESSURE: 166400 925.477 -159.027 54.3453 -168.09 425.703 -167.69 -258.948 -100.095 -1695.33 PRESSAVG: 166400 588.818 -33.0074 90.1552 -33.0074 569.195 -27.0339 86.5253 -18.7839 -1180.81 GPRESSAVG: 166400 582.195 -47.7962 82.4278 -22.5371 577.531 -30.1218 102.34 -19.4433 -1186.93 ENERGY: 166400 6507.0163 12163.3877 5054.1237 257.5118 -113288.0327 1099.3169 1.2990 0.0000 35118.2355 -53087.1416 307.6841 -88205.3771 -52903.2242 308.6636 -12414.1165 -114.7151 456333.1504 -7.5996 -9.0677 SMD 166500 -9.77108 -11.8037 5.44583 0 0 -120.395 PRESSURE: 166500 -11663 77.6846 61.5885 77.6846 -11300.8 -45.6179 53.6522 -31.5235 -13204.4 GPRESSURE: 166500 426.839 73.5061 90.1428 149.293 849.264 75.5066 95.1433 41.3802 -1055.78 PRESSAVG: 166500 654.203 -52.8998 43.5926 -52.8998 695.502 -55.2392 34.8088 -45.9804 -1350.56 GPRESSAVG: 166500 658.647 -45.1845 53.2466 -58.2728 680.218 -48.2923 30.9469 -51.5571 -1343.47 ENERGY: 166500 6390.4194 12253.5439 5136.1043 252.0782 -113557.5910 1297.9404 1.2352 0.0000 35150.9650 -53075.3047 307.9709 -88226.2696 -52887.6244 309.2236 -12056.0720 73.4410 455271.0019 -0.2832 -1.5362 SMD 166600 -10.2297 -11.9302 5.82799 0 0 -147.017 PRESSURE: 166600 -11205.8 -32.0866 68.3633 -32.0866 -11395.8 119.462 54.631 134.227 -13275.9 GPRESSURE: 166600 795.242 -79.235 183.459 5.17712 657.49 283.42 -136.835 107.615 -1118.37 PRESSAVG: 166600 602.593 -33.844 19.5996 -33.844 638.992 -42.6705 8.79831 -29.7426 -1234.15 GPRESSAVG: 166600 605.189 -34.1933 15.0621 -37.1649 631.951 -42.1729 3.38445 -32.634 -1232.31 ENERGY: 166600 6290.7327 12353.5090 5116.5346 261.4618 -113565.7370 1201.6117 1.7006 0.0000 35344.2221 -52995.9644 309.6641 -88340.1865 -52801.0678 309.0392 -11959.1457 111.4551 455353.5903 2.4775 1.6093 SMD 166700 -10.293 -12.1912 5.63897 0 0 -133.953 PRESSURE: 166700 -11258.6 -48.5452 -102.285 -48.5452 -11719.2 -164.594 -117.696 -144.502 -13796 GPRESSURE: 166700 883.769 -53.6205 -36.2707 6.58294 499.973 -176.284 -12.3715 -161.957 -1653.51 PRESSAVG: 166700 779.352 -55.0828 55.6052 -55.0828 542.829 16.4261 39.1268 33.9343 -1371.01 GPRESSAVG: 166700 775.664 -56.1694 64.1469 -43.9501 559.784 16.5253 45.114 32.2389 -1373.98 ENERGY: 166700 6492.6738 12148.3111 5044.1156 254.0841 -113531.3579 1215.6313 2.1129 0.0000 35314.2616 -53060.1673 309.4016 -88374.4289 -52873.3202 309.4512 -12257.9347 -89.9228 453789.4568 -16.2755 -12.8447 SMD 166800 -9.69432 -12.7588 5.26991 0 0 -108.381 PRESSURE: 166800 -11154.8 52.2946 305.826 52.2946 -11440.9 140.103 294.366 161.082 -13039.6 GPRESSURE: 166800 983.291 -81.7096 306.032 -72.9853 957.604 238.686 99.4525 290.784 -827.433 PRESSAVG: 166800 727.403 18.6114 58.1352 18.6114 581.481 46.0886 46.7753 69.4163 -1252.79 GPRESSAVG: 166800 721.338 16.4787 57.425 10.4995 581.89 45.234 36.5298 74.8467 -1254.51 ENERGY: 166800 6414.7851 12105.5583 5074.8739 246.1562 -113463.9961 1293.1096 1.3047 0.0000 35291.6176 -53036.5907 309.2032 -88328.2083 -52844.3807 309.1718 -11878.4477 371.1540 454432.8472 18.6988 16.2395 SMD 166900 -9.96018 -12.3794 5.05116 0 0 -93.2521 PRESSURE: 166900 -11688.5 113.547 -45.7981 113.547 -11442.6 -329.952 -57.3101 -312.916 -13370.2 GPRESSURE: 166900 642.947 -54.537 -37.5777 85.9406 567.317 -112.477 -25.6258 -295.709 -1166.59 PRESSAVG: 166900 656.09 -14.0579 90.0775 -14.0579 525.599 35.0102 80.7147 53.8606 -1218.83 GPRESSAVG: 166900 659.908 -10.2817 78.7007 -16.1028 523.903 26.651 92.0372 35.951 -1217.21 ENERGY: 166900 6426.6285 12363.8732 5027.2250 239.5555 -113391.8477 1140.3427 1.2235 0.0000 35257.1056 -52935.8938 308.9008 -88192.9994 -52746.7820 309.3100 -12167.1138 14.5587 453878.1820 -12.3790 -11.1325 SMD 167000 -10.364 -12.1819 5.03119 0 0 -91.9337 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 167000 -12028.4 68.4236 439.367 68.4236 -11774 175.77 434.135 190.929 -14129.3 GPRESSURE: 167000 181.055 78.7959 175.545 124.9 412.438 102.85 231.556 105.413 -1742.92 PRESSAVG: 167000 550.938 -100.008 -10.5664 -100.008 679.975 -0.633314 -21.974 16.7574 -1153.92 GPRESSAVG: 167000 561.618 -106.09 -0.00058757 -93.7976 674.978 6.4654 -24.3397 12.4563 -1161.51 TIMING: 167000 CPU: 3874.03, 0.0230051/step Wall: 3874.03, 0.0230051/step, 37.2746 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 167000 6550.8238 12084.9474 5084.3608 248.5242 -113262.3963 1108.9326 0.6933 0.0000 35213.7585 -52970.3559 308.5211 -88184.1143 -52792.6047 310.2359 -12643.8946 -383.1426 455266.5733 25.6627 25.0284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE AT STEP 167000 WRITING COORDINATES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART VELOCITIES SMD 167100 -10.014 -12.5546 5.06655 0 0 -94.4602 PRESSURE: 167100 -11775.7 -148.63 28.4703 -148.63 -11473.9 -37.0878 21.5142 -26.048 -13368.9 GPRESSURE: 167100 547.807 -51.8164 -117.607 -7.16725 805.835 -265.333 -68.3329 -157.724 -909.465 PRESSAVG: 167100 625.532 -64.8711 68.9001 -64.8711 538.054 34.4917 59.5402 49.5591 -1082.36 GPRESSAVG: 167100 618.596 -72.8837 64.4396 -65.3543 538.055 33.2198 59.4301 68.6179 -1073.74 ENERGY: 167100 6445.4040 12282.8519 5077.8163 233.7613 -113461.8764 1322.0247 0.6090 0.0000 35156.1450 -52943.2642 308.0163 -88099.4092 -52758.3787 309.6068 -12206.1652 148.0591 455453.7677 27.0749 27.6368 SMD 167200 -9.7036 -12.5872 4.95219 0 0 -86.5841 PRESSURE: 167200 -11369.9 -26.961 361.017 -26.961 -11807.3 -186.871 353.983 -178.104 -13393.6 GPRESSURE: 167200 526.541 8.79264 233.827 162.938 527.881 -197.676 261.121 -234.469 -1210.65 PRESSAVG: 167200 484.637 35.4192 95.7395 35.4192 539.715 26.121 90.2174 35.901 -1095.22 GPRESSAVG: 167200 485.789 46.5591 94.9701 36.8439 548.443 24.2107 83.9122 26.6984 -1102.63 ENERGY: 167200 6436.6058 12141.7096 5071.5351 271.3276 -113294.6405 1157.1420 0.5319 0.0000 35306.2410 -52909.5473 309.3313 -88215.7884 -52725.4563 309.5294 -12190.2505 -52.0770 454581.4426 -23.6232 -22.7999 SMD 167300 -9.65988 -12.4505 5.11717 0 0 -98.1162 PRESSURE: 167300 -11613.7 180.765 -226.169 180.765 -11814.4 113.669 -227.732 123.538 -13140.3 GPRESSURE: 167300 887.681 160.515 -248.86 157.827 410.349 -175.395 -168.12 70.5345 -1048.21 PRESSAVG: 167300 577.955 51.6104 -11.283 51.6104 563.306 -9.98028 -16.9688 -1.2228 -1091.98 GPRESSAVG: 167300 576.653 54.5858 -7.45458 53.9289 554.843 -9.23792 -20.8845 3.13419 -1087.79 ENERGY: 167300 6571.5914 12146.9488 5069.7353 242.7901 -113513.6640 1397.1766 0.5625 0.0000 35262.1678 -52822.6915 308.9452 -88084.8593 -52638.3944 310.0891 -12189.4590 83.2727 455461.7991 16.4258 14.5694 SMD 167400 -9.61847 -12.7876 5.39223 0 0 -117.297 PRESSURE: 167400 -11618.9 157.185 -188.503 157.185 -12059.5 495.316 -193.355 516.192 -13323.6 GPRESSURE: 167400 759.126 67.4082 -141.861 -17.9746 547.944 180.709 -163.843 181.829 -895.208 PRESSAVG: 167400 633.071 69.9594 118.746 69.9594 447.511 58.8251 114.232 72.9771 -1094.04 GPRESSAVG: 167400 635.069 62.6661 115.704 57.6688 453.075 58.8398 123.639 71.5748 -1098.79 ENERGY: 167400 6488.6948 12249.4693 5061.6412 254.1081 -113500.2942 1370.6031 1.0292 0.0000 35268.0408 -52806.7077 308.9966 -88074.7485 -52621.3237 310.6388 -12334.0115 137.2874 455316.8694 -4.4865 -3.5501 SMD 167500 -9.69118 -12.7948 5.15072 0 0 -100.586 PRESSURE: 167500 -12182.3 -132.918 -18.079 -132.918 -11651.4 -179.226 -24.1802 -154.722 -13346.1 GPRESSURE: 167500 302.915 -88.7702 72.6814 -96.5047 794.195 -171.469 -18.5802 -290.03 -1041.67 PRESSAVG: 167500 617.262 10.5501 57.0085 10.5501 492.813 -67.0746 52.441 -45.0609 -1150.87 GPRESSAVG: 167500 614.738 13.9827 51.7351 18.5278 488.058 -62.5718 54.5213 -39.6909 -1153.22 ENERGY: 167500 6538.4612 12310.6532 5060.8941 243.3072 -113438.5502 1129.1802 1.6625 0.0000 35446.7779 -52707.6139 310.5626 -88154.3918 -52515.8768 310.0117 -12393.2422 18.4791 455816.6457 -13.5970 -16.8077 SMD 167600 -9.41612 -12.5188 5.38706 0 0 -117.076 PRESSURE: 167600 -11877.9 37.3624 -96.3756 37.3624 -11693.9 -22.6436 -103.613 0.781786 -13820.5 GPRESSURE: 167600 204.701 63.4108 139.432 -61.0183 542.529 5.1599 -121.573 69.6453 -1692.5 PRESSAVG: 167600 701.059 -79.4713 -58.2815 -79.4713 521.158 -61.3528 -64.9962 -39.0936 -1208.44 GPRESSAVG: 167600 697.059 -74.8903 -64.6804 -74.0132 520.052 -63.2193 -64.6644 -42.2322 -1214.21 ENERGY: 167600 6427.3179 12187.8309 5103.1061 249.8391 -113270.7492 1022.7834 1.5535 0.0000 35544.0552 -52734.2631 311.4149 -88278.3183 -52546.8236 310.7909 -12464.0887 -315.0895 454882.6757 4.5915 0.9676 SMD 167700 -9.44848 -12.3935 5.54695 0 0 -128.255 PRESSURE: 167700 -12112.1 -192.456 -186.108 -192.456 -11788.1 -108.661 -192.611 -96.7023 -13241.4 GPRESSURE: 167700 211.449 -265.428 -65.4606 -396.473 397.449 -122.22 -144.639 30.0394 -1321.24 PRESSAVG: 167700 677.496 -7.59312 15.8044 -7.59312 488.061 149.259 11.5812 165.608 -1082 GPRESSAVG: 167700 678.398 -6.91349 27.1848 -11.9294 491.849 143.369 18.293 167.359 -1075.31 ENERGY: 167700 6475.6217 12384.9953 5053.2348 245.2639 -113174.2178 883.7279 0.8759 0.0000 35477.8288 -52652.6695 310.8347 -88130.4983 -52468.5264 311.7392 -12380.5475 -237.4483 454907.0100 27.8538 31.6446 SMD 167800 -9.66466 -12.5732 5.30177 0 0 -111.289 PRESSURE: 167800 -11082.8 -3.07426 362.787 -3.07426 -11038.5 -31.1426 354.945 -10.5933 -12444.4 GPRESSURE: 167800 1054.93 -135.593 256.87 -186.479 1155.04 60.1526 184.892 36.1391 -634.717 PRESSAVG: 167800 594.14 49.2425 80.3449 49.2425 555.922 86.8723 72.8766 101.688 -1142.08 GPRESSAVG: 167800 592.906 37.7404 71.5825 46.9583 554.509 94.6675 61.6027 93.1077 -1140.1 ENERGY: 167800 6380.0378 12225.5637 5011.0034 261.8837 -113372.5484 1290.1557 1.0891 0.0000 35502.8164 -52699.9985 311.0536 -88202.8149 -52519.2769 311.6589 -11521.8681 525.0816 454749.5330 2.6616 2.4370 SMD 167900 -9.59428 -12.6026 5.10851 0 0 -97.9314 PRESSURE: 167900 -11981.1 31.0241 -22.7556 31.0241 -11422.4 238.04 -30.2968 262.518 -13066.4 GPRESSURE: 167900 336.592 -1.42783 120.921 -137.534 660.941 132.018 62.9326 75.8349 -1313.91 PRESSAVG: 167900 490.951 -35.194 44.7285 -35.194 592.995 35.2559 37.6519 56.7956 -1098.76 GPRESSAVG: 167900 494.227 -29.1321 56.2521 -34.3711 602.801 29.1725 37.8382 68.4578 -1105.03 ENERGY: 167900 6463.9617 12222.5887 5075.7513 244.0379 -112940.3656 857.2678 1.3673 0.0000 35351.1096 -52724.2813 309.7244 -88075.3909 -52538.1318 309.8177 -12156.6464 -105.4581 455840.6677 -4.9375 -2.6659 SMD 168000 -9.65626 -12.6694 5.42151 0 0 -119.748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 168000 -12385.3 -13.2665 170.433 -13.2665 -11847.8 -64.9832 166.717 -38.9586 -13846.2 GPRESSURE: 168000 133.453 -13.1425 175.14 -145.943 421.866 -163.121 -23.84 -15.9449 -1620.95 PRESSAVG: 168000 441.864 20.7349 103.511 20.7349 553.108 2.60695 98.9902 27.2073 -1064.04 GPRESSAVG: 168000 444.325 18.6854 97.8623 26.4238 553.983 0.341085 93.6407 23.7929 -1055.83 TIMING: 168000 CPU: 3897.18, 0.0231549/step Wall: 3897.18, 0.0231549/step, 37.511 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 168000 6507.6415 12220.6125 5067.9039 251.8447 -113066.9541 847.6018 1.9407 0.0000 35441.9938 -52727.4152 310.5207 -88169.4090 -52546.2609 310.3611 -12693.1020 -355.2088 455638.6496 -23.0235 -19.1749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE AT STEP 168000 WRITING COORDINATES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART VELOCITIES SMD 168100 -10.0937 -12.5059 5.73666 0 0 -141.714 PRESSURE: 168100 -11945.9 -114.254 165.077 -114.254 -11850.6 173.252 155.896 195.918 -13172.2 GPRESSURE: 168100 530.68 -106.398 28.4806 -136.354 487.206 213.273 190.255 87.9634 -1154.8 PRESSAVG: 168100 462.889 -10.3742 47.6256 -10.3742 551.503 -36.1763 44.1123 -10.8153 -988.327 GPRESSAVG: 168100 462.186 -14.4028 45.9907 -22.0395 548.547 -30.549 40.3249 -10.1391 -991.661 ENERGY: 168100 6466.4639 12431.5267 5023.3242 255.2502 -113369.0227 1018.1188 2.4132 0.0000 35484.7821 -52687.1438 310.8956 -88171.9258 -52497.6406 310.9302 -12322.8934 -45.6372 455249.5182 8.6881 6.3574 SMD 168200 -10.0459 -12.8302 5.90719 0 0 -153.632 PRESSURE: 168200 -11653.8 255.233 54.3378 255.233 -12340.8 -89.0689 47.4422 -80.3882 -13766.6 GPRESSURE: 168200 878.544 105.74 -88.1339 114.062 87.9795 52.1334 -147.409 -54.4644 -1424.41 PRESSAVG: 168200 510.733 43.2637 40.6501 43.2637 511.902 84.1723 33.9428 103.929 -1071.42 GPRESSAVG: 168200 508.134 47.7799 53.8236 40.0811 503.636 80.7735 47.8903 102.283 -1076.33 ENERGY: 168200 6499.5045 12309.0922 5017.5528 240.7429 -113455.5293 1167.7931 1.2361 0.0000 35541.7928 -52677.8150 311.3951 -88219.6078 -52484.8997 310.9563 -12587.0815 -152.6287 455034.6133 -16.2601 -21.5207 LDB: ============= START OF LOAD BALANCING ============== 3946.19 LDB: ============== END OF LOAD BALANCING =============== 3946.19 SMD 168300 -10.3126 -13.2154 5.53327 0 0 -127.721 PRESSURE: 168300 -11162.6 194.624 285.645 194.624 -11420.2 -118.083 279.742 -105.813 -13313.7 GPRESSURE: 168300 898.548 175.35 88.3211 117.152 786.071 -322.544 111.566 -175.573 -967.987 PRESSAVG: 168300 571.372 6.82506 141.698 6.82506 598.715 -34.0503 135.64 -23.3845 -1134.41 GPRESSAVG: 168300 568.932 23.3265 138.371 6.67213 598.438 -32.8266 124.293 -30.3835 -1130.06 ENERGY: 168300 6479.8388 12260.5847 5101.9191 243.2051 -113365.5486 1274.3395 0.4197 0.0000 35388.4396 -52616.8022 310.0515 -88005.2418 -52429.0072 311.7730 -11965.4837 238.8775 454940.4233 11.8932 12.4378 LDB: ============= START OF LOAD BALANCING ============== 3948.49 LDB: TIME 3948.5 LOAD: AVG 1.54139 MAX 1.5858 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26107 LDB: TIME 3948.5 LOAD: AVG 1.54139 MAX 1.5858 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26107 LDB: ============== END OF LOAD BALANCING =============== 3948.5 SMD 168400 -10.5846 -13.2945 5.47809 0 0 -123.957 PRESSURE: 168400 -11721.7 -190.206 307.216 -190.206 -11512.5 42.4346 303.935 54.8478 -13511.2 GPRESSURE: 168400 347.87 59.8763 224.635 -105.411 556.101 90.9843 317.146 31.4887 -1237.2 PRESSAVG: 168400 586.734 58.3741 132.848 58.3741 521.966 24.922 130.793 35.8173 -1149.14 GPRESSAVG: 168400 590.285 52.3199 122.607 65.0351 522.595 24.6649 137.983 36.6727 -1147.48 ENERGY: 168400 6473.2012 12293.1109 5064.2537 246.0509 -113440.1655 1222.4633 0.5799 0.0000 35499.1334 -52641.3722 311.0213 -88140.5056 -52455.4911 310.9068 -12248.4556 -111.0767 454392.2696 -13.4814 -11.5344 SMD 168500 -10.7156 -13.5589 5.51009 0 0 -126.25 PRESSURE: 168500 -11452.2 22.4211 128.582 22.4211 -11150 58.8357 131.055 68.2834 -12540.6 GPRESSURE: 168500 556.97 153.252 93.2917 196.98 911.627 78.9541 140.219 20.2638 -651.534 PRESSAVG: 168500 513.63 104.201 255.043 104.201 691.525 81.2827 255.671 92.7493 -1067.38 GPRESSAVG: 168500 518.732 103.741 258.014 99.7456 690.246 87.5284 249.447 96.5312 -1069.49 ENERGY: 168500 6361.1965 12319.3009 5096.7642 237.1650 -113265.0634 1313.4696 0.7408 0.0000 35316.8375 -52619.5890 309.4242 -87936.4265 -52431.4873 311.0750 -11714.2730 272.3543 455985.7613 45.9239 46.4958 SMD 168600 -10.7784 -13.6015 5.22 0 0 -106.164 PRESSURE: 168600 -12156.7 -317.189 344.258 -317.189 -10961.7 191.506 353.019 206.686 -13020.1 GPRESSURE: 168600 579.299 -155.761 286.222 -238.561 1004.73 253.777 208.829 129.556 -845.266 PRESSAVG: 168600 462.411 47.1 141.942 47.1 671.671 119.595 148.742 131.814 -1187.19 GPRESSAVG: 168600 469.057 41.4943 143.196 46.7751 675.726 117.06 149.158 126.345 -1186.61 ENERGY: 168600 6406.3379 12173.7785 5062.2239 240.5331 -113598.0212 1622.0019 1.7433 0.0000 35597.0330 -52494.3697 311.8791 -88091.4026 -52299.0272 311.0114 -12046.1852 246.2553 455568.1392 -17.7046 -13.9435 SMD 168700 -10.5499 -12.9624 5.20061 0 0 -104.886 PRESSURE: 168700 -12180.9 -98.157 349.9 -98.157 -11349.2 614.663 348.06 630.188 -12578.1 GPRESSURE: 168700 637.695 91.7377 282.771 -73.0875 1160.2 366.906 281.961 296.735 -485.463 PRESSAVG: 168700 450.28 -27.4368 112.574 -27.4368 680.069 179.157 115.865 192.673 -1057.99 GPRESSAVG: 168700 445.237 -33.8175 111.097 -17.3945 684.376 166.314 118.971 195.973 -1054.94 ENERGY: 168700 6459.2425 12276.1642 5058.7501 260.6245 -113658.3080 1604.3338 1.6693 0.0000 35394.3164 -52603.2072 310.1030 -87997.5236 -52426.0180 310.9257 -12036.0387 437.4780 455373.5549 24.1196 24.8926 SMD 168800 -10.2491 -12.4875 5.48148 0 0 -124.47 PRESSURE: 168800 -12047.2 151.579 339.41 151.579 -12395.1 1.26474 344.983 5.63541 -12796.8 GPRESSURE: 168800 558.66 248.258 146.213 155.47 106.385 109.806 214.419 136.665 -1082.33 PRESSAVG: 168800 558.443 -1.85619 78.8665 -1.85619 550.903 111.538 80.9459 120.413 -1081.52 GPRESSAVG: 168800 553.118 3.82118 79.1142 -6.11271 546.153 121.602 84.2076 124.625 -1085.41 ENERGY: 168800 6477.1003 12276.9179 5115.0261 249.4831 -113290.2855 1235.1632 1.3540 0.0000 35233.9035 -52701.3375 308.6975 -87935.2410 -52519.2172 310.5028 -12412.9975 -139.0959 456429.6436 9.2745 4.6204 SMD 168900 -9.83862 -11.9506 5.504 0 0 -126.105 PRESSURE: 168900 -12254.1 260.594 274.763 260.594 -11930.7 -66.0062 277.945 -66.0074 -13036.3 GPRESSURE: 168900 286.003 310.325 116.115 67.2483 364.299 39.7204 277.273 265.884 -1043.09 PRESSAVG: 168900 463.584 94.803 168.524 94.803 616.385 123.99 174.434 120.255 -1025.48 GPRESSAVG: 168900 462.549 92.5402 173.949 88.8524 616.588 129.279 178.696 121.598 -1030 ENERGY: 168900 6506.5877 12325.6528 5044.2864 226.1460 -113315.9516 1221.7178 1.7973 0.0000 35241.2903 -52748.4734 308.7623 -87989.7637 -52557.6459 309.9027 -12407.0118 -130.9282 455667.2397 18.1636 16.3783 SMD 169000 -9.95346 -12.1985 5.7717 0 0 -144.773 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 169000 -11738.6 -148.757 -201.12 -148.757 -11069.6 339.033 -196.084 335.859 -12760.8 GPRESSURE: 169000 741.866 -112.301 -98.5176 -115.144 868.262 141.183 -56.6024 226.245 -625.925 PRESSAVG: 169000 417.313 -65.7576 113.221 -65.7576 598.263 79.3158 113.868 76.3063 -1024.18 GPRESSAVG: 169000 413.241 -66.4913 110.619 -60.386 599.744 67.5786 110.351 79.6036 -1020.55 TIMING: 169000 CPU: 3920.25, 0.0230696/step Wall: 3920.25, 0.0230696/step, 37.3663 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 169000 6370.2662 12227.4367 5079.4445 253.8909 -113831.4244 1631.4081 2.0136 0.0000 35567.6505 -52699.3140 311.6216 -88266.9645 -52507.5437 311.0229 -11856.3711 328.0677 454862.6627 -2.8670 -2.5230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE AT STEP 169000 WRITING COORDINATES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART VELOCITIES SMD 169100 -10.677 -12.7959 6.0038 0 0 -160.969 PRESSURE: 169100 -11339.3 -145.44 257.438 -145.44 -11678.6 43.0024 263.327 41.9992 -13227.7 GPRESSURE: 169100 655.918 -187.833 210.729 -98.4483 392.609 -187.034 339.928 -52.0991 -1065.86 PRESSAVG: 169100 419.419 -10.5347 11.2718 -10.5347 685.918 85.0361 17.5905 80.0291 -1098.4 GPRESSAVG: 169100 421.063 -16.0989 -7.02777 -3.88521 676.204 77.81 27.6259 76.3045 -1086.94 ENERGY: 169100 6517.3981 12263.6912 5111.0991 266.7371 -113620.2368 1437.3660 0.8954 0.0000 35367.1932 -52655.8567 309.8654 -88023.0499 -52474.4554 310.6577 -12081.8672 -5.7765 456201.1095 2.3127 3.4417 SMD 169200 -10.9348 -13.0613 5.81381 0 0 -147.838 PRESSURE: 169200 -11321.5 143.607 238.728 143.607 -11548.4 383.483 239.073 375.054 -13007.3 GPRESSURE: 169200 886.182 -7.73887 264.342 72.775 877.698 254.064 161.489 279.632 -1070.73 PRESSAVG: 169200 533.922 97.5475 131.705 97.5475 545.293 128.459 137.091 123.917 -977.648 GPRESSAVG: 169200 543.48 101.333 150.594 83.4367 550.787 138.557 121.516 122.18 -983.421 ENERGY: 169200 6364.9034 12354.4145 5082.7252 238.1858 -113535.5439 1286.5312 0.7322 0.0000 35543.3430 -52664.7087 311.4087 -88208.0517 -52476.7894 311.5097 -11959.0681 231.0506 455864.1074 33.8556 36.9485 SMD 169300 -9.88165 -12.881 4.93465 0 0 -86.8242 PRESSURE: 169300 -11744.8 -24.4071 -24.2264 -24.4071 -11839.6 286.87 -27.9701 288.998 -13199 GPRESSURE: 169300 642.193 -180.298 0.181418 -138.041 537.787 50.7979 -50.9328 176.56 -927.673 PRESSAVG: 169300 622.407 39.9832 4.48193 39.9832 500.491 76.1517 3.41966 72.1479 -1067.34 GPRESSAVG: 169300 621.122 47.2371 -2.76012 39.9504 507.063 80.5156 8.68519 68.8272 -1063.33 ENERGY: 169300 6491.4462 12378.2178 5092.6285 245.7191 -113524.2623 1394.7073 1.1267 0.0000 35323.8316 -52596.5850 309.4854 -87920.4166 -52409.5651 310.9803 -12261.1215 84.1023 455485.3379 18.5187 21.6195 SMD 169400 -9.6199 -12.9247 4.78774 0 0 -76.6869 PRESSURE: 169400 -11883.4 132.171 114.257 132.171 -10911 97.9971 111.013 105.674 -12660.3 GPRESSURE: 169400 911.75 96.6109 73.8666 52.5043 1297.25 -212.03 -18.0654 -116.249 -745.351 PRESSAVG: 169400 658.444 -55.8825 58.2105 -55.8825 484.746 8.87019 56.7878 12.9245 -1161.9 GPRESSAVG: 169400 644.937 -69.9396 67.1592 -50.9146 479.086 4.94328 62.0397 15.7035 -1167.73 ENERGY: 169400 6391.6173 12308.4675 5082.3538 255.8360 -113423.0353 1355.6567 1.2271 0.0000 35429.1080 -52598.7689 310.4078 -88027.8769 -52405.2631 310.3278 -11818.2239 487.8815 455926.8560 -6.2362 -14.5675 SMD 169500 -10.2716 -12.9836 5.4212 0 0 -120.769 PRESSURE: 169500 -12370.7 -288.647 51.5671 -288.647 -12005.1 171.588 43.9387 174.336 -12621.9 GPRESSURE: 169500 110.949 -62.4438 -108.074 -139.499 467.072 47.7508 -83.4503 57.6563 -1024.79 PRESSAVG: 169500 489.097 -55.6653 69.2184 -55.6653 556.944 46.0943 65.1372 52.7125 -1114.25 GPRESSAVG: 169500 489.564 -41.6651 60.64 -59.4403 552.207 43.9685 63.4645 68.6217 -1110.5 ENERGY: 169500 6495.8561 12279.7035 5146.1987 241.2119 -113354.1994 1197.4003 0.8110 0.0000 35411.1429 -52581.8750 310.2504 -87993.0179 -52394.2205 311.6352 -12332.5436 -148.9213 456548.7897 -22.7350 -22.9091 SMD 169600 -10.0429 -12.657 5.63589 0 0 -135.754 PRESSURE: 169600 -12057.4 -234.11 271.958 -234.11 -11597.3 117.534 265.97 118.158 -13084.2 GPRESSURE: 169600 161.696 -173.547 37.3697 -63.2792 225.627 41.721 81.6683 37.8034 -1247.52 PRESSAVG: 169600 500.786 -146.72 75.6425 -146.72 626.221 38.9675 67.5623 40.3795 -994.16 GPRESSAVG: 169600 507.48 -151.747 83.6834 -143.92 627.929 44.8289 73.9132 26.2052 -996.94 ENERGY: 169600 6457.4414 12436.8129 5089.1226 243.3245 -113170.3875 1013.5614 0.5267 0.0000 35339.7859 -52589.8122 309.6252 -87929.5981 -52405.0470 311.1837 -12246.3131 -286.7338 455448.1314 44.2825 46.1563 SMD 169700 -9.76719 -12.208 4.90515 0 0 -85.0526 PRESSURE: 169700 -11918.1 68.9787 154.432 68.9787 -10772.6 232.519 159.888 242.444 -13348.2 GPRESSURE: 169700 369.982 106.961 58.5237 102.985 985.261 105.698 329.393 209.307 -1001.04 PRESSAVG: 169700 428.896 19.6658 67.2213 19.6658 520.77 73.5205 67.7936 78.7333 -1060.62 GPRESSAVG: 169700 427 24.6067 68.633 17.6319 534.215 71.9398 56.4614 81.844 -1069.01 ENERGY: 169700 6463.9450 12362.3026 5068.1666 254.3768 -113142.9515 990.7069 0.9832 0.0000 35355.1256 -52647.3447 309.7596 -88002.4703 -52459.3995 310.6255 -12012.9593 118.0664 454785.2430 -36.9838 -35.9314 SMD 169800 -9.85816 -13.0475 5.04278 0 0 -94.6848 PRESSURE: 169800 -11410.9 -111.644 -158.411 -111.644 -11403 368.697 -155.738 374.079 -13108 GPRESSURE: 169800 858.685 -133.394 -28.3325 -287.866 816.441 251.758 211.342 316.113 -1068.62 PRESSAVG: 169800 440.199 -138.498 25.7431 -138.498 614.112 165.104 31.8079 170.357 -1099.21 GPRESSAVG: 169800 439.594 -142.732 30.926 -138.028 605.51 164.485 35.3972 162.019 -1086.21 ENERGY: 169800 6446.7769 12337.3691 5130.8934 249.2458 -113226.7385 962.5874 0.7582 0.0000 35432.9244 -52666.1834 310.4412 -88099.1077 -52476.4104 311.2093 -11974.0113 202.1681 454090.7928 -14.9671 -13.7034 SMD 169900 -10.1042 -13.3759 5.20501 0 0 -106.026 PRESSURE: 169900 -11949.6 -74.3837 -196.391 -74.3837 -11556.3 344.331 -197.264 343.344 -13179.9 GPRESSURE: 169900 424.966 -48.0139 70.4841 -236.22 803.253 219.083 66.721 131.02 -1259.99 PRESSAVG: 169900 430.289 -17.8736 -0.3799 -17.8736 559.149 132.852 -0.841219 133.302 -1038.92 GPRESSAVG: 169900 439.583 -15.131 -8.04865 -9.05599 566.046 137.811 -0.0390573 144.587 -1047.58 ENERGY: 169900 6503.0122 12289.0790 5040.3290 239.1244 -113184.6674 1175.5722 1.0153 0.0000 35249.4780 -52687.0572 308.8340 -87936.5353 -52506.5377 310.8873 -12228.6071 -10.5914 455431.5573 -16.4953 -13.9838 SMDTITLE: TS CURRENT_POSITION FORCE SMD 170000 -10.2525 -12.5337 4.99308 0 0 -91.3704 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 170000 -11952.5 91.8231 -370.414 91.8231 -12383.5 255.222 -380.749 256.799 -13577.4 GPRESSURE: 170000 443.234 -95.8415 -178.289 71.7006 335.309 171.223 -55.9846 -26.6064 -1446.92 PRESSAVG: 170000 436.049 -64.5191 1.79879 -64.5191 583.452 134.049 -3.55071 135.015 -1003.28 GPRESSAVG: 170000 427.072 -66.6399 7.78048 -75.2953 582.13 132.462 -10.2633 128.868 -998.793 TIMING: 170000 CPU: 3943.43, 0.0231732/step Wall: 3943.43, 0.0231732/step, 37.5277 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170000 6522.8636 12243.3618 5083.2958 261.1134 -113263.7960 1083.8323 1.3733 0.0000 35401.3088 -52666.6468 310.1643 -88067.9557 -52477.9053 311.1596 -12637.7651 -222.7934 455506.9781 5.4054 3.4696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES SMD 170100 -10.1193 -11.9633 5.30138 0 0 -112.86 PRESSURE: 170100 -12010 291.618 -528.043 291.618 -11843.7 -109.682 -537.628 -92.7045 -12216.2 GPRESSURE: 170100 628.929 95.837 -144.876 127.322 915.613 -12.3874 -124.396 31.8515 -463.4 PRESSAVG: 170100 549.059 17.4807 18.5501 17.4807 618.185 19.6446 10.6251 29.3934 -1115.52 GPRESSAVG: 170100 541.827 17.1405 2.72031 28.1982 611.936 15.1468 27.9608 23.0308 -1119.23 ENERGY: 170100 6422.5953 12329.3968 5064.5183 256.8342 -113657.7259 1369.2117 1.3855 0.0000 35487.0356 -52726.7486 310.9153 -88213.7841 -52534.3205 311.4509 -12023.3082 360.3806 454556.4383 17.2427 11.5114 SMD 170200 -10.2782 -11.7121 5.73913 0 0 -143.344 PRESSURE: 170200 -12013.8 3.86262 -190.039 3.86262 -11729.6 80.2297 -200.278 99.4621 -13393.8 GPRESSURE: 170200 225.952 -234.632 -62.0674 -9.59317 533.288 28.3929 127.933 -7.91407 -1490.21 PRESSAVG: 170200 354.079 -73.3996 -138.922 -73.3996 655.024 28.5073 -149.839 48.2263 -1033.78 GPRESSAVG: 170200 369.977 -66.3696 -132.068 -79.5391 643.998 33.0133 -160.875 62.3565 -1040.07 ENERGY: 170200 6503.0536 12270.1327 5052.7187 252.5259 -113409.2486 1233.7387 1.6851 0.0000 35340.2168 -52755.1770 309.6290 -88095.3938 -52571.5799 311.0819 -12379.0778 -243.6555 455741.0849 -8.2250 -8.6971 SMD 170300 -10.1131 -11.8801 5.56721 0 0 -131.469 PRESSURE: 170300 -11419.8 99.3903 -251.054 99.3903 -11349.5 26.5816 -250.716 51.3913 -13073.9 GPRESSURE: 170300 906.604 66.936 -285.777 232.051 721.01 34.3475 -147.81 -204.979 -883.657 PRESSAVG: 170300 483.137 26.4168 67.1794 26.4168 645.17 -53.455 61.0525 -31.2938 -1038.72 GPRESSAVG: 170300 479.361 14.4175 72.6403 19.6944 651.876 -53.7222 54.1546 -43.586 -1028.88 ENERGY: 170300 6478.0568 12269.2169 5113.6310 274.3835 -113575.9910 1271.3022 2.1494 0.0000 35381.0189 -52786.2323 309.9865 -88167.2512 -52595.0522 310.3139 -11947.7704 247.9859 455270.5500 29.8621 34.1188 SMD 170400 -9.65197 -12.3087 5.17904 0 0 -104.569 PRESSURE: 170400 -11908.4 52.2185 243.959 52.2185 -11090.7 33.7564 237.598 60.255 -12968.3 GPRESSURE: 170400 748.957 134.51 40.4103 -53.1713 885.47 -102.891 265.025 53.9379 -634.528 PRESSAVG: 170400 455.896 84.4931 66.1333 84.4931 686.632 34.264 64.2629 59.8646 -1110.45 GPRESSAVG: 170400 458.313 86.7659 58.6813 86.7604 692.346 35.9565 65.8853 63.4603 -1116.46 ENERGY: 170400 6565.8605 12155.6404 5092.0603 255.0174 -113718.4791 1457.7197 2.9519 0.0000 35418.5978 -52770.6311 310.3157 -88189.2289 -52586.8062 310.4960 -11989.1335 333.2996 455544.8425 10.6914 11.3999 SMD 170500 -9.58108 -12.6076 5.09302 0 0 -98.6615 PRESSURE: 170500 -11568.8 -25.4878 498.932 -25.4878 -11404.3 -17.9977 499.512 -0.506523 -12781.8 GPRESSURE: 170500 1010.06 -57.3633 175.981 -21.9047 823.057 -123.56 170.012 30.0646 -742.006 PRESSAVG: 170500 542.917 18.7383 95.6812 18.7383 598.642 -23.8164 90.9363 0.719793 -1154.75 GPRESSAVG: 170500 542.284 26.6831 93.8675 14.9375 599.6 -18.0126 88.1739 -1.47776 -1146.19 ENERGY: 170500 6597.6268 12253.4859 5116.7557 232.9948 -113684.7043 1443.9674 1.4315 0.0000 35264.4784 -52773.9638 308.9654 -88038.4422 -52600.1286 310.1845 -11918.2941 363.7052 455230.6375 -4.3960 -1.4336 SMD 170600 -10.1728 -12.4569 5.2834 0 0 -111.958 PRESSURE: 170600 -12245.7 103.451 728.935 103.451 -11748.3 -144.268 733.156 -131.04 -13362.7 GPRESSURE: 170600 343.012 -49.1357 316.766 -36.2606 476.155 -242.958 372.1 -210.817 -1244.68 PRESSAVG: 170600 457.049 6.32082 182.147 6.32082 683.016 47.8053 183.241 60.7978 -1046.96 GPRESSAVG: 170600 455.452 -4.0024 183.127 12.8799 683.708 42.7117 190.206 50.5453 -1053.47 ENERGY: 170600 6454.1546 12317.9180 5108.4589 238.7734 -113313.9514 1131.9631 1.2298 0.0000 35215.7717 -52845.6819 308.5387 -88061.4537 -52655.4481 309.9370 -12452.2286 -141.8388 456850.1191 31.0364 28.5649 SMD 170700 -10.7531 -12.542 5.44926 0 0 -123.551 PRESSURE: 170700 -12007.2 12.7173 293.479 12.7173 -11372.6 35.7108 300.934 48.7777 -13387.4 GPRESSURE: 170700 757.708 -226.524 136.368 -2.28732 756.465 22.478 12.0284 36.6511 -986.718 PRESSAVG: 170700 437.687 12.297 114.576 12.297 637.561 -33.9243 121.72 -20.1291 -1110.81 GPRESSAVG: 170700 430.468 16.7523 126.496 15.4368 632.871 -41.8707 123.667 -15.8749 -1100.2 ENERGY: 170700 6447.6148 12237.0097 5110.7323 237.5376 -113913.0433 1563.1208 1.0362 0.0000 35419.2699 -52896.7219 310.3216 -88315.9918 -52709.3216 310.0927 -12255.7367 175.8182 455613.7850 -11.8534 -12.2873 SMD 170800 -10.0327 -12.4101 5.15363 0 0 -103.081 PRESSURE: 170800 -11711.5 -8.63352 653.552 -8.63352 -11570.9 50.7866 652.428 66.5907 -13537.7 GPRESSURE: 170800 515.795 -193.492 161.09 -75.2546 408.134 121.266 203.224 57.0551 -1637.16 PRESSAVG: 170800 485.102 11.3226 146.39 11.3226 621.998 -51.9109 152.677 -37.0402 -1160.11 GPRESSAVG: 170800 488.564 9.80967 129.143 12.2394 618.137 -46.3771 150.33 -35.7663 -1173.54 ENERGY: 170800 6502.0553 12239.0544 5098.1014 246.9200 -113287.2087 1104.8741 0.9172 0.0000 35254.5985 -52840.6878 308.8789 -88095.2863 -52652.8476 309.8277 -12273.3805 -237.7425 457015.5095 -17.6713 -22.2801 SMD 170900 -9.94833 -12.7998 4.99352 0 0 -92.0262 PRESSURE: 170900 -11277.8 163.407 569.898 163.407 -11259 -148.934 557.525 -127.837 -13959.7 GPRESSURE: 170900 536.394 11.5347 190.091 221.371 566.954 -103.694 284.98 -224.254 -1605.35 PRESSAVG: 170900 426.31 -11.4596 150.071 -11.4596 659.455 -85.9935 142.938 -69.4503 -1190.8 GPRESSAVG: 170900 427.735 -6.32801 162.525 -8.83329 666.275 -80.0693 132.466 -63.8939 -1184.57 ENERGY: 170900 6470.5154 12337.3096 5081.0495 241.8510 -113450.7494 1059.7131 2.2144 0.0000 35421.6392 -52836.4573 310.3424 -88258.0965 -52648.5224 310.1228 -12165.5121 -167.3341 455343.1462 -35.0117 -30.1879 SMD 171000 -10.5565 -12.4374 5.27762 0 0 -111.835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 171000 -11394.6 32.5359 382.825 32.5359 -11598.7 -628.766 374.468 -613.542 -13022.2 GPRESSURE: 171000 735.369 162.973 300.269 153.426 668.395 -443.813 172.2 -389.958 -709.848 PRESSAVG: 171000 397.423 56.2064 29.2895 56.2064 665.443 -109.665 19.0872 -94.4096 -1079.99 GPRESSAVG: 171000 394.908 50.9388 31.3657 49.8595 666.65 -122.146 34.8718 -91.966 -1079.64 TIMING: 171000 CPU: 3966.67, 0.0232399/step Wall: 3966.67, 0.0232399/step, 37.6293 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 171000 6539.7251 12375.9414 5070.2826 249.4588 -113377.6798 1102.8626 1.9045 0.0000 35253.8796 -52783.6252 308.8726 -88037.5047 -52603.1377 311.1026 -12005.1566 231.3053 454762.3308 -5.7071 -6.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 WRITING COORDINATES TO DCD FILE AT STEP 171000 WRITING COORDINATES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART VELOCITIES SMD 171100 -10.8007 -12.4872 5.38038 0 0 -119.044 PRESSURE: 171100 -12340.3 98.7341 -1.92422 98.7341 -11555.3 -386.653 -9.62462 -371.396 -13793.5 GPRESSURE: 171100 27.815 0.368885 -98.4213 90.9562 514.219 -200.86 31.9642 -187.98 -1766.89 PRESSAVG: 171100 391.656 12.5478 96.2583 12.5478 726.371 -159.219 89.766 -141.234 -1055.77 GPRESSAVG: 171100 396.946 13.3687 93.0121 16.4004 715.369 -153.093 81.9087 -141.95 -1054.87 ENERGY: 171100 6389.9956 12300.2847 5071.1318 265.4454 -113246.6446 994.2998 2.5104 0.0000 35391.1059 -52831.8709 310.0749 -88222.9768 -52642.5246 310.4804 -12563.0344 -408.2850 455354.8986 20.7516 19.1472 SMD 171200 -10.3282 -12.822 5.47174 0 0 -125.461 PRESSURE: 171200 -11796.8 -572.284 99.6032 -572.284 -11261.8 -158.419 95.0264 -146.05 -12819 GPRESSURE: 171200 525.521 -274.68 254.947 -197.816 1041.11 -63.3365 173.187 -123.088 -914.526 PRESSAVG: 171200 424.277 -84.9495 106.263 -84.9495 755.155 -107.195 103.017 -94.2063 -1229.04 GPRESSAVG: 171200 424.877 -81.6125 105.688 -87.6385 767.533 -108.926 106.94 -97.2288 -1234.21 ENERGY: 171200 6308.5545 12328.8612 5095.6680 240.6712 -113542.6454 1434.5341 1.2771 0.0000 35388.4570 -52744.6223 310.0517 -88133.0792 -52552.6209 310.6871 -11959.1944 217.3680 455263.7090 -16.5363 -13.9319 SMD 171300 -9.9459 -13.0413 5.30867 0 0 -114.201 PRESSURE: 171300 -12001.4 -193.127 -12.0578 -193.127 -11270.2 -345.106 -9.35246 -336.235 -12640.5 GPRESSURE: 171300 396.601 -106.8 155.439 -64.1787 777.701 -148.255 -56.1391 -171.794 -841.38 PRESSAVG: 171300 404.057 -102.493 111.397 -102.493 623.191 -134.967 111.8 -123.049 -1026.01 GPRESSAVG: 171300 404.9 -103.804 94.6234 -99.5277 617.676 -132.641 105.182 -123.064 -1028.43 ENERGY: 171300 6380.2279 12300.5621 5092.9572 231.4718 -113646.6167 1412.1290 0.9890 0.0000 35474.2909 -52753.9889 310.8037 -88228.2798 -52565.3517 311.0649 -11970.7190 110.9739 455897.1374 0.4141 -1.9503 SMD 171400 -10.1326 -12.7709 5.4356 0 0 -123.089 PRESSURE: 171400 -12685.9 -145.599 -80.5818 -145.599 -11401.8 -95.9765 -76.4874 -88.991 -13789.6 GPRESSURE: 171400 -271.939 61.5451 -170.407 -164.243 507.906 118.097 -14.4719 -18.4043 -1769.21 PRESSAVG: 171400 374.327 -137.401 130.748 -137.401 527.156 -90.959 134.387 -82.1849 -966.79 GPRESSAVG: 171400 373.78 -148.323 136.058 -136.232 530.674 -81.9526 140.562 -73.2847 -963.842 ENERGY: 171400 6456.9177 12273.7398 5119.5717 255.8220 -113479.4056 1208.2276 0.4150 0.0000 35412.1076 -52752.6042 310.2589 -88164.7118 -52559.9697 310.9397 -12625.7653 -511.0799 456491.5445 -21.7690 -19.7961 SMD 171500 -10.2024 -12.7966 5.489 0 0 -126.869 PRESSURE: 171500 -11940.7 -200.508 295.593 -200.508 -11553.2 -20.2506 295.262 -15.262 -12800.8 GPRESSURE: 171500 596.211 -202.498 256.121 -57.5085 347.048 -145.255 228.547 22.8577 -818.796 PRESSAVG: 171500 432.755 -115.257 86.4492 -115.257 620.65 -125.358 88.9603 -123.521 -916.025 GPRESSAVG: 171500 429.934 -101.163 94.2208 -125.859 623.185 -136.224 89.7265 -132.206 -912.178 ENERGY: 171500 6520.2118 12301.6901 5096.5393 259.0638 -113428.1901 1153.9089 0.5042 0.0000 35262.3363 -52833.9357 308.9467 -88096.2721 -52647.9869 310.9395 -12098.2220 41.4875 456029.5675 45.7931 46.9804 SMD 171600 -10.4846 -13.0155 5.1336 0 0 -102.245 PRESSURE: 171600 -11699.2 -47.1889 15.0212 -47.1889 -11078 -327.138 11.0067 -320.208 -13205.5 GPRESSURE: 171600 502.827 -174.473 -36.7954 -200.414 1120.83 -285.025 39.6333 -65.2414 -1071.66 PRESSAVG: 171600 520.99 -4.87046 35.0088 -4.87046 591.066 -71.789 30.8616 -67.6934 -1116.98 GPRESSAVG: 171600 527.978 -13.4105 33.1368 12.7857 589.797 -67.4187 19.2066 -66.9383 -1122.09 ENERGY: 171600 6420.6373 12283.8094 5021.7846 240.9477 -113628.5325 1314.2714 0.3649 0.0000 35516.9697 -52829.7473 311.1776 -88346.7170 -52640.9401 311.0034 -11994.2174 184.0008 454815.0215 -1.6428 -1.4382 SMD 171700 -10.3339 -13.0696 5.47945 0 0 -126.344 PRESSURE: 171700 -11067.7 -21.9584 -112.642 -21.9584 -11113.4 -32.2658 -119.939 -13.8402 -13563.2 GPRESSURE: 171700 1083.69 -87.9387 -73.5286 -168.078 972.507 -45.1448 -161.974 69.8292 -1317.7 PRESSAVG: 171700 486.59 -135.861 100.619 -135.861 645.218 -123.576 96.3319 -108.033 -1125.81 GPRESSAVG: 171700 481.147 -127.751 106.177 -149.484 643.674 -129.647 104.502 -100.787 -1116.51 ENERGY: 171700 6472.1263 12240.5003 4992.2939 267.4348 -113619.9679 1420.4972 0.7421 0.0000 35362.4915 -52863.8817 309.8242 -88226.3732 -52675.3800 310.7271 -11914.7632 246.1655 455490.2634 1.9982 2.7694 SMD 171800 -10.0656 -12.9513 5.07341 0 0 -98.2023 PRESSURE: 171800 -12463.2 -89.3853 -23.356 -89.3853 -11392.6 -317.259 -35.5526 -305.588 -13385.2 GPRESSURE: 171800 94.4817 -39.9345 -13.9955 21.3046 726.221 -370.59 -21.9869 -34.6903 -1108.68 PRESSAVG: 171800 490.575 -57.044 5.31423 -57.044 635.552 -140.098 -4.82959 -126.899 -1048.95 GPRESSAVG: 171800 489.281 -67.3803 -0.192485 -49.3979 629.699 -134.039 2.86255 -133.886 -1041.75 ENERGY: 171800 6431.2079 12354.5765 5052.4761 260.0277 -113213.4765 1018.9747 1.2339 0.0000 35178.9983 -52915.9815 308.2165 -88094.9798 -52729.9896 309.7863 -12413.6840 -95.9935 455031.5320 25.7270 25.7446 SMD 171900 -9.8663 -12.5221 4.69047 0 0 -71.6658 PRESSURE: 171900 -12201.9 216.726 57.2563 216.726 -11496.8 -146.633 49.7224 -135.209 -13805.3 GPRESSURE: 171900 231.018 367.799 32.3435 217.511 671.498 -305.486 83.6999 -79.6653 -1321.61 PRESSAVG: 171900 385.438 -60.5704 100.552 -60.5704 666.596 -52.6233 91.813 -41.9291 -1125.53 GPRESSAVG: 171900 384.405 -50.4441 104.746 -75.013 665.643 -66.4551 89.9765 -35.1332 -1126.01 ENERGY: 171900 6471.7122 12263.7482 5061.8912 258.7311 -113564.7436 1106.3187 0.5399 0.0000 35407.2675 -52994.5349 310.2165 -88401.8024 -52803.0461 309.7276 -12501.3180 -139.6981 454005.3362 -24.4973 -25.3221 SMD 172000 -9.86186 -12.4611 4.61272 0 0 -66.3333 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 172000 -12158.4 -157.987 -366.397 -157.987 -11598.9 -610.616 -369.146 -594.143 -13175.9 GPRESSURE: 172000 345.574 -123.97 -165.145 -153.897 613.213 -212.513 -244.601 -372.94 -1068.97 PRESSAVG: 172000 417.117 -62.5984 41.6667 -62.5984 643.037 -56.4605 37.8847 -39.8196 -1021.66 GPRESSAVG: 172000 418.821 -63.6748 44.6013 -56.0243 648.303 -47.1893 36.2284 -44.1735 -1036.34 TIMING: 172000 CPU: 3989.71, 0.0230481/step Wall: 3989.71, 0.0230481/step, 37.3123 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 172000 6519.2381 12219.0370 5054.3835 252.4303 -113224.5662 894.6217 0.5881 0.0000 35309.4556 -52974.8119 309.3595 -88284.2675 -52786.0731 310.3435 -12311.0586 -36.7289 454415.7943 12.8307 10.2622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE AT STEP 172000 WRITING COORDINATES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART VELOCITIES SMD 172100 -10.137 -12.7427 4.89146 0 0 -85.7691 PRESSURE: 172100 -12163 267.344 19.4178 267.344 -11967.3 41.9447 6.46486 63.3297 -12977.3 GPRESSURE: 172100 315.205 226.125 -53.0952 231.22 687.751 189.745 -57.362 -73.498 -839.668 PRESSAVG: 172100 352.778 -69.0755 -59.5889 -69.0755 693.212 -142.471 -66.9725 -123.84 -992.985 GPRESSAVG: 172100 350.452 -72.4213 -57.7911 -56.2355 702.402 -149.212 -65.5652 -129.226 -996.274 ENERGY: 172100 6449.0866 12247.1179 5051.3852 229.1164 -113863.5314 1341.3505 2.4180 0.0000 35510.2609 -53032.7958 311.1188 -88543.0567 -52840.6443 310.7571 -12369.2061 54.4293 452945.8416 17.6683 18.8603 SMD 172200 -10.2193 -12.7091 5.41599 0 0 -122.282 PRESSURE: 172200 -11667.7 123.459 -2.74012 123.459 -11072.8 -136.903 -8.71071 -117.442 -12791.7 GPRESSURE: 172200 593.344 -26.0821 114.511 16.6244 1122.81 -67.4938 -62.1483 3.05709 -943.034 PRESSAVG: 172200 388.611 -31.0885 -72.0023 -31.0885 669.73 -110.796 -78.233 -88.9861 -1027.03 GPRESSAVG: 172200 392.421 -31.1999 -73.7367 -36.995 656.813 -96.3861 -81.063 -90.5471 -1020.84 ENERGY: 172200 6449.9789 12188.3119 5003.5843 256.8111 -113290.3700 1142.9172 2.2528 0.0000 35316.1245 -52930.3892 309.4179 -88246.5137 -52746.2227 310.3378 -11844.0573 257.7073 453698.8139 10.4378 9.4635 LDB: ============= START OF LOAD BALANCING ============== 4038.76 LDB: ============== END OF LOAD BALANCING =============== 4038.76 SMD 172300 -10.1459 -12.5801 5.19453 0 0 -106.965 PRESSURE: 172300 -11836.2 -145.824 -244.901 -145.824 -11777.7 -209.806 -250.753 -194.169 -12868 GPRESSURE: 172300 230.112 -65.8622 -244.191 29.8239 572.245 -36.7513 -227.864 -180.362 -881.151 PRESSAVG: 172300 370.503 -79.3263 -95.962 -79.3263 549.496 -46.7643 -103.363 -28.3748 -974.749 GPRESSAVG: 172300 369.612 -76.2703 -100.826 -81.9729 559.234 -48.78 -109.758 -27.0249 -973.499 ENERGY: 172300 6581.4062 12243.6452 5045.2162 229.8182 -113288.9734 977.9736 2.0332 0.0000 35300.8680 -52908.0129 309.2843 -88208.8809 -52726.1437 310.0167 -12160.6327 -26.2644 453550.1089 -18.2500 -14.8840 LDB: ============= START OF LOAD BALANCING ============== 4041.06 LDB: TIME 4041.06 LOAD: AVG 1.54334 MAX 1.60109 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26253 LDB: TIME 4041.06 LOAD: AVG 1.54334 MAX 1.60109 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26253 LDB: ============== END OF LOAD BALANCING =============== 4041.06 SMD 172400 -10.0983 -12.9476 5.2957 0 0 -114.064 PRESSURE: 172400 -11574.2 -561.217 49.8084 -561.217 -11823.1 -410.224 43.655 -395.99 -12536.4 GPRESSURE: 172400 499.259 -297.086 86.6377 -242.445 649.978 -326.566 299.943 -140.864 -740.608 PRESSAVG: 172400 375.053 -178.123 -2.28218 -178.123 591.278 -91.9701 -10.0117 -76.3479 -940.044 GPRESSAVG: 172400 380.531 -176.874 -7.35498 -172.579 585.659 -93.2984 1.08074 -75.9924 -938.219 ENERGY: 172400 6475.5948 12214.2513 5032.9709 244.7725 -113315.9786 1100.8436 1.1200 0.0000 35197.2639 -53049.1617 308.3765 -88246.4256 -52862.2819 310.0532 -11977.8885 136.2100 454015.6941 8.7621 9.3239 SMD 172500 -10.9214 -13.0299 5.08634 0 0 -99.5872 PRESSURE: 172500 -11903.8 44.7306 -333.107 44.7306 -11776.8 -304.433 -340.014 -290.733 -12839.3 GPRESSURE: 172500 168.06 126.452 -122.197 87.4913 584.921 -318.157 -133.592 -115.535 -912.457 PRESSAVG: 172500 380.581 -102.159 -54.2903 -102.159 538.527 -55.7944 -57.57 -44.3543 -893.919 GPRESSAVG: 172500 382.233 -103.877 -52.4892 -110.585 542.901 -62.1758 -58.7219 -40.5217 -901.559 ENERGY: 172500 6433.0096 12183.1353 5073.3949 253.4676 -113120.7127 913.5088 0.8825 0.0000 35182.2129 -53081.1012 308.2447 -88263.3141 -52897.1002 309.0439 -12173.2819 -53.1587 454272.6462 8.3965 7.8583 SMD 172600 -10.5162 -13.0726 4.99783 0 0 -93.5072 PRESSURE: 172600 -12149.8 -213.075 9.94885 -213.075 -11842.4 -131.08 4.61215 -110.937 -13060.4 GPRESSURE: 172600 189.528 -94.3819 85.9828 -133.151 369.185 116.6 19.3832 -47.0927 -1216.04 PRESSAVG: 172600 392.889 -85.4554 -94.6693 -85.4554 547.561 -158.586 -102 -140.755 -930.83 GPRESSAVG: 172600 390.059 -92.3132 -89.954 -77.7979 547.665 -152.344 -109.699 -132.011 -924.085 ENERGY: 172600 6460.3401 12224.5120 5048.2201 250.7350 -113125.5370 960.7974 0.9773 0.0000 35078.6935 -53101.2615 307.3377 -88179.9550 -52916.8924 309.5060 -12350.8659 -219.1081 454674.5235 3.2066 4.5467 SMD 172700 -10.3254 -12.9494 5.17783 0 0 -106.082 PRESSURE: 172700 -12240.2 -119.478 -60.8874 -119.478 -11222.2 -60.4311 -67.3052 -35.4317 -13146.3 GPRESSURE: 172700 464.584 -41.5255 -17.8983 -35.222 837.544 124.183 -52.5404 34.6038 -1146.93 PRESSAVG: 172700 410.057 8.10524 25.4112 8.10524 646.322 -4.99779 21.4477 16.4435 -1061.13 GPRESSAVG: 172700 411.13 11.4366 23.9497 14.2656 639.497 -9.19277 20.0046 11.6724 -1060.08 ENERGY: 172700 6355.8364 12305.3283 5071.8198 255.7236 -113219.2647 926.4037 1.9515 0.0000 35147.1767 -53155.0248 307.9377 -88302.2015 -52965.0134 309.1995 -12202.8878 51.7322 454285.5821 -1.5842 -3.1508 SMD 172800 -10.2393 -12.925 5.19595 0 0 -107.411 PRESSURE: 172800 -12649.9 -35.1126 5.86328 -35.1126 -11615.9 -414.625 -3.992 -381.24 -12350 GPRESSURE: 172800 259.204 -240.157 -67.6347 -141.449 960.968 -409.044 -61.5518 -65.3812 -427.297 PRESSAVG: 172800 272.083 31.1848 -45.6162 31.1848 700.041 -106.802 -54.9552 -78.8701 -1020.87 GPRESSAVG: 172800 265.627 26.4111 -45.8302 27.5637 700.498 -108.884 -45.5623 -77.7196 -1018.45 ENERGY: 172800 6467.9280 12148.0664 5075.1291 242.6248 -113600.9419 1090.7000 2.5297 0.0000 35421.6060 -53152.3579 310.3421 -88573.9639 -52961.2583 309.1273 -12205.2856 264.2917 453487.9801 -16.2479 -17.4416 SMD 172900 -10.0571 -12.6504 5.47881 0 0 -127.133 PRESSURE: 172900 -12943.1 98.2695 135.932 98.2695 -12011.6 -215.26 128.033 -183.21 -12992.5 GPRESSURE: 172900 -469.29 120.848 75.8342 52.6441 74.5856 -72.8196 -1.92292 -39.7864 -1404.57 PRESSAVG: 172900 373.029 24.8394 68.246 24.8394 646.692 -152.188 59.0287 -118.363 -943.336 GPRESSAVG: 172900 365.104 26.4258 72.6322 18.0771 641.221 -142.184 58.3492 -128.236 -941.645 ENERGY: 172900 6486.7291 12298.8696 5072.6874 245.8393 -113269.3476 859.5867 2.5620 0.0000 35187.7980 -53115.2754 308.2936 -88303.0735 -52926.3100 309.2411 -12649.0693 -599.7570 454941.7594 25.4619 21.5599 SMD 173000 -9.93774 -11.9793 5.49772 0 0 -128.516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 173000 -12370.3 -100.575 160.375 -100.575 -11652.2 -121.266 153.347 -103.033 -12972.3 GPRESSURE: 173000 -29.2412 -62.6067 12.7076 -67.6191 483.208 35.5653 243.938 11.5629 -1001.01 PRESSAVG: 173000 399.948 -16.9795 48.7995 -16.9795 584.292 -124.681 39.8646 -100.713 -886.267 GPRESSAVG: 173000 407.367 -9.20316 51.383 -15.1787 584.023 -136.346 21.7149 -87.4365 -889.003 TIMING: 173000 CPU: 4012.85, 0.023137/step Wall: 4012.85, 0.023137/step, 37.4498 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 173000 6398.1268 12175.0424 5081.4258 238.0423 -113042.1610 894.8578 1.5028 0.0000 35263.8143 -52989.3489 308.9596 -88253.1632 -52799.2017 309.1433 -12331.6033 -182.3483 455616.7439 32.6580 34.1291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE AT STEP 173000 WRITING COORDINATES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART VELOCITIES SMD 173100 -9.92056 -11.323 5.47098 0 0 -126.728 PRESSURE: 173100 -11830.2 -61.4573 112.42 -61.4573 -11886.7 -230.41 102.769 -213.429 -13449.6 GPRESSURE: 173100 315.844 -32.8911 -40.3729 73.1368 254.786 -171.705 59.4275 18.6329 -1376.05 PRESSAVG: 173100 519.748 -30.5668 176.076 -30.5668 451.344 -238.818 163.698 -224.136 -996.255 GPRESSAVG: 173100 517.479 -42.0695 165.505 -36.4193 460.707 -228.811 183.288 -233.741 -999.898 ENERGY: 173100 6505.8901 12257.4221 4989.6319 230.7826 -113097.9868 868.3210 2.3655 0.0000 35136.0292 -53107.5444 307.8400 -88243.5736 -52923.5841 308.0982 -12388.8459 -268.4721 455615.7950 -8.3877 -7.2374 SMD 173200 -10.0757 -11.7775 5.53192 0 0 -131.032 PRESSURE: 173200 -11624.1 -81.3996 521.269 -81.3996 -11697.8 -349.747 516.195 -326.361 -12409 GPRESSURE: 173200 469.887 -58.9992 260.561 334.787 325.533 -326.433 404.03 -265.175 -785.877 PRESSAVG: 173200 514.485 -77.8699 179.083 -77.8699 470.214 -221.351 169.239 -201.928 -921.18 GPRESSAVG: 173200 507.211 -64.9982 186.445 -72.0615 474.634 -226.938 151.984 -204.264 -916.426 ENERGY: 173200 6421.2239 12196.0652 5044.3502 237.5473 -113216.2385 983.6373 2.0632 0.0000 35288.5646 -53042.7869 309.1765 -88331.3515 -52855.7671 308.8746 -11910.3009 3.1810 454810.5053 21.1731 21.8064 SMD 173300 -10.3879 -12.6192 5.11262 0 0 -101.968 PRESSURE: 173300 -11961.7 -110.734 147.193 -110.734 -11729 -329.871 145.149 -308.698 -13060.6 GPRESSURE: 173300 318.64 -265.044 132.982 -97.8228 721.445 -147.422 136.26 -96.4453 -960.535 PRESSAVG: 173300 587.061 -16.1423 177.462 -16.1423 368.851 -219.986 173.506 -198.7 -876.867 GPRESSAVG: 173300 596.784 -19.8518 173.722 -22.2541 362.165 -216.233 174.94 -197.853 -876.795 ENERGY: 173300 6467.5280 12223.3480 5059.4947 236.1277 -113283.7901 1034.1607 1.2916 0.0000 35271.0093 -52990.8301 309.0226 -88261.8395 -52799.1054 310.0590 -12250.4428 26.5168 454463.7015 26.3485 27.3847 SMD 173400 -11.036 -12.6155 5.56978 0 0 -133.802 PRESSURE: 173400 -12197.6 1.71293 15.6225 1.71293 -12095.2 -519.494 15.8139 -503.516 -13257.1 GPRESSURE: 173400 164.504 -103.481 73.3407 -300.835 355.083 -395.406 6.00686 -246.927 -1065.77 PRESSAVG: 173400 463.475 -55.1478 -8.16589 -55.1478 370.424 -149.471 -10.5061 -129.281 -895.424 GPRESSAVG: 173400 471.372 -67.5425 -12.7863 -48.8355 378.368 -154.215 7.71682 -125.168 -902.705 ENERGY: 173400 6491.5950 12181.7051 5078.1046 248.5355 -113498.3101 1228.6150 1.7349 0.0000 35256.8927 -53011.1274 308.8990 -88268.0201 -52829.3823 309.5775 -12516.6173 -182.0614 454806.5027 -20.5086 -17.6550 SMD 173500 -10.8664 -12.8326 5.53711 0 0 -131.601 PRESSURE: 173500 -11449.8 -312.155 -80.8127 -312.155 -12330.4 -158.736 -88.0149 -147.578 -12887.4 GPRESSURE: 173500 635.083 -134.704 -62.9722 -271.498 309.058 -200.039 -114.176 -200.337 -704.224 PRESSAVG: 173500 506.445 -40.4326 143.508 -40.4326 419.067 -165.703 139.241 -152.736 -870.666 GPRESSAVG: 173500 498.983 -29.0629 151.15 -39.1605 408.954 -175.398 134.808 -151.005 -871.956 ENERGY: 173500 6422.5245 12150.3129 5001.7033 240.0651 -113299.7597 1029.5191 0.7082 0.0000 35286.1791 -53168.7475 309.1556 -88454.9266 -52977.3783 309.0528 -12222.5676 79.9725 454904.6444 18.2820 11.9936 SMD 173600 -10.5682 -12.9169 4.85211 0 0 -84.0771 PRESSURE: 173600 -11761.8 50.5418 -24.9754 50.5418 -12159.7 -174.975 -31.632 -168.78 -13226.2 GPRESSURE: 173600 832.96 -11.3777 -95.9404 -143.238 407.526 -101.336 -45.7552 -121.219 -1076.91 PRESSAVG: 173600 517.027 -53.6448 70.7549 -53.6448 491.676 -170.51 63.8825 -165.686 -1027.56 GPRESSAVG: 173600 513.818 -44.0423 75.7054 -54.3126 491.288 -155.007 56.9938 -166.591 -1019.7 ENERGY: 173600 6405.4279 12242.3177 5040.0658 224.4579 -113476.9022 1128.1416 1.1300 0.0000 35302.5692 -53132.7919 309.2992 -88435.3612 -52937.6770 309.1574 -12382.5660 54.5259 453243.4120 -6.2870 -4.8641 SMD 173700 -10.1693 -12.5762 5.03993 0 0 -97.1966 PRESSURE: 173700 -11648 317.145 -180.349 317.145 -11972.3 -147.774 -181.119 -135.596 -13114.2 GPRESSURE: 173700 414.872 147.105 -73.5719 390.973 341.366 -167.752 -24.1441 -158.58 -1151.24 PRESSAVG: 173700 587.718 44.4917 88.4776 44.4917 575.429 -38.9922 85.5586 -28.6957 -1038.39 GPRESSAVG: 173700 579.551 33.0095 81.7325 45.6734 575.418 -45.0927 93.7476 -28.1234 -1043.72 ENERGY: 173700 6477.3645 12178.4129 5033.6768 242.3335 -113363.3994 1068.7055 0.6734 0.0000 35231.6623 -53130.5706 308.6779 -88362.2329 -52946.6484 310.0508 -12244.8551 -131.6667 453961.3723 41.5864 37.0828 SMD 173800 -10.1652 -12.2658 5.20711 0 0 -108.881 PRESSURE: 173800 -11626.8 51.364 -71.381 51.364 -12046.1 43.8669 -62.4332 64.8689 -13196.3 GPRESSURE: 173800 551.447 98.8142 -73.5349 137.72 47.1332 60.0314 32.1487 95.7606 -1216.07 PRESSAVG: 173800 603.667 56.4217 83.9395 56.4217 486.518 -49.7438 86.4983 -33.8943 -1066.58 GPRESSAVG: 173800 607.502 59.1249 90.1752 50.0301 486.691 -40.4261 88.0124 -45.6757 -1065.65 ENERGY: 173800 6405.2437 12306.5256 5130.2188 242.8516 -113199.8703 1067.4953 1.6178 0.0000 34984.8078 -53061.1097 306.5151 -88045.9175 -52872.0352 308.6713 -12289.7344 -205.8301 455318.4956 7.8681 9.5131 SMD 173900 -10.2813 -12.4756 5.32638 0 0 -117.238 PRESSURE: 173900 -11166.7 -250.775 259.665 -250.775 -11721 -275.784 258.266 -256.679 -12586.9 GPRESSURE: 173900 851.523 -36.501 229.86 138.412 448.464 -114.921 177.683 -162.043 -466.236 PRESSAVG: 173900 616.858 38.0208 109.574 38.0208 443.908 -98.5388 113.29 -77.8387 -1037.51 GPRESSAVG: 173900 617.985 35.5066 104.297 44.7438 453.043 -101.733 110.036 -71.7368 -1033.08 ENERGY: 173900 6449.3253 12222.7003 5103.1918 229.9950 -113488.9990 1218.2824 2.3534 0.0000 35227.0327 -53036.1181 308.6374 -88263.1508 -52848.4472 309.3594 -11824.8675 277.9171 455030.9471 7.7508 12.6503 SMD 174000 -10.0707 -12.9534 5.36719 0 0 -120.142 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 174000 -10562.1 -202.097 55.0411 -202.097 -11752.9 -218.394 56.0412 -203.926 -13006.5 GPRESSURE: 174000 1315.56 -3.69656 193.133 31.3747 348.869 -253.799 94.3673 -87.4041 -1196.08 PRESSAVG: 174000 648.28 42.3945 139.695 42.3945 431.863 -110.555 138.333 -90.7044 -1011.22 GPRESSAVG: 174000 645.047 45.1449 141.453 39.4656 428.19 -111.089 132.178 -93.5199 -1016.81 TIMING: 174000 CPU: 4035.97, 0.0231192/step Wall: 4035.97, 0.0231192/step, 37.4145 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 174000 6413.4318 12201.9921 5039.6196 232.9207 -113331.6651 1097.7110 1.3477 0.0000 35312.7660 -53031.8762 309.3885 -88344.6422 -52848.4964 308.7345 -11773.8229 156.1139 455170.0632 22.9732 18.8104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE AT STEP 174000 WRITING COORDINATES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART VELOCITIES SMD 174100 -10.3552 -12.6015 5.45793 0 0 -126.517 PRESSURE: 174100 -11586.1 -335.174 22.0157 -335.174 -11891.4 -215.731 27.6469 -207.692 -13427 GPRESSURE: 174100 578.047 -227.552 -17.1501 -329.641 250.556 -140.535 110.698 -154.807 -1446.47 PRESSAVG: 174100 680.775 -49.1452 -37.4191 -49.1452 422.172 -155.463 -33.9784 -143.497 -1091.42 GPRESSAVG: 174100 692.167 -43.6745 -32.5813 -45.7765 422.714 -153.186 -26.241 -142.908 -1087.46 ENERGY: 174100 6407.6715 12221.4782 5071.6498 235.2235 -113137.0472 1012.7874 1.5679 0.0000 35287.9979 -52898.6710 309.1715 -88186.6689 -52710.1754 310.0346 -12301.4686 -205.9556 456431.4599 3.8432 9.1394 SMD 174200 -10.3289 -11.9397 5.37281 0 0 -120.672 PRESSURE: 174200 -11538.2 -99.977 172.771 -99.977 -11161.9 -272.159 169.513 -252.644 -13568.6 GPRESSURE: 174200 754.138 -242.33 225.694 -90.0898 1202.84 -28.9817 75.6306 -144.322 -1120.86 PRESSAVG: 174200 559.562 -165.613 32.689 -165.613 584.6 -213.795 34.2457 -205.345 -1183.36 GPRESSAVG: 174200 563.425 -180.477 27.1961 -171.262 585.02 -213.276 32.3291 -202.896 -1184.98 ENERGY: 174200 6385.0868 12202.6095 5106.4071 252.0960 -113508.1858 1336.4911 1.6645 0.0000 35269.2779 -52954.5529 309.0075 -88223.8308 -52762.1834 309.4816 -12089.5702 278.7061 455860.8109 -13.0668 -12.1767 SMD 174300 -9.51331 -11.9694 5.15414 0 0 -105.548 PRESSURE: 174300 -11586.8 -315.321 -167.675 -315.321 -12269 -254.025 -161.951 -229.495 -13574.8 GPRESSURE: 174300 698.431 -366.857 73.843 -131.171 366.882 -73.1711 88.0023 12.1063 -1294.16 PRESSAVG: 174300 600.556 -148.586 -39.5086 -148.586 599.378 -145.292 -36.3997 -125.062 -1233.77 GPRESSAVG: 174300 593.614 -147.1 -53.3718 -143.892 592.136 -146.423 -30.0221 -122.921 -1232.54 ENERGY: 174300 6469.3073 12235.3330 5099.6931 241.8692 -113629.3616 1421.5967 2.4588 0.0000 35269.9502 -52889.1532 309.0134 -88159.1034 -52703.6619 309.0952 -12476.8683 -76.2823 456347.4452 -11.2776 -15.5971 SMD 174400 -9.65891 -12.1945 5.27036 0 0 -113.693 PRESSURE: 174400 -11816.5 -484.132 -620.455 -484.132 -11753.5 -278.766 -621.34 -255.499 -13062 GPRESSURE: 174400 528.732 -364.152 -268.217 -381.581 565.297 110.34 -227.868 -131.443 -992.919 PRESSAVG: 174400 707.03 -125.479 25.6249 -125.479 602.05 -30.687 27.6281 -4.94733 -1238.66 GPRESSAVG: 174400 701.755 -117.993 37.8432 -123.201 607.773 -30.0261 21.4161 -1.38106 -1246.44 ENERGY: 174400 6444.6645 12290.1507 5128.6280 244.0324 -113486.1027 1211.7717 2.9663 0.0000 35243.6370 -52920.2520 308.7828 -88163.8891 -52729.9566 309.6881 -12210.6374 33.7034 456446.2802 23.4737 21.0310 SMD 174500 -9.98342 -12.2888 5.33936 0 0 -118.556 PRESSURE: 174500 -11822.1 -38.4744 -293.028 -38.4744 -11823 -75.7516 -289.786 -48.8175 -13519.9 GPRESSURE: 174500 388.044 30.0557 6.45031 71.5448 193.576 -147.578 -38.2981 7.03614 -1585.49 PRESSAVG: 174500 558.655 -178.276 -38.1076 -178.276 608.882 -52.8501 -37.5268 -29.4622 -1107.94 GPRESSAVG: 174500 562.942 -177.775 -36.4287 -185.674 599.817 -44.3323 -37.2853 -33.8837 -1104.01 ENERGY: 174500 6416.6920 12254.2913 5079.5459 260.4115 -113437.1999 1148.1025 2.5834 0.0000 35309.0589 -52966.5143 309.3560 -88275.5732 -52785.0350 309.2717 -12388.3090 -334.6230 456817.8675 19.8646 19.5844 SMD 174600 -9.94456 -12.2696 5.10365 0 0 -102.248 PRESSURE: 174600 -11351.4 229.985 -95.8184 229.985 -11371.1 -218.44 -89.5842 -190.652 -13396.8 GPRESSURE: 174600 979.614 83.6165 -173.651 -51.586 883.659 -162.542 18.2843 17.1225 -1240.4 PRESSAVG: 174600 574.906 37.9984 -69.9558 37.9984 590.857 -133.273 -63.6222 -109.837 -1179.39 GPRESSAVG: 174600 573.383 31.4339 -67.5822 46.5695 593.004 -152.66 -66.5819 -108.601 -1181.04 ENERGY: 174600 6497.8954 12208.7568 5110.0160 248.1625 -113795.5153 1377.6458 4.0008 0.0000 35374.0774 -52974.9606 309.9257 -88349.0380 -52788.6110 309.4038 -12039.7638 207.6249 455989.8571 -4.5432 -4.8834 SMD 174700 -9.59196 -12.5724 5.21012 0 0 -109.715 PRESSURE: 174700 -12082.2 -474.496 -92.3287 -474.496 -11762.1 -173.578 -90.108 -151.919 -13924.6 GPRESSURE: 174700 289.467 -385.232 -337.373 -394.457 158.99 -112.746 -232.726 6.32608 -1681.79 PRESSAVG: 174700 678.134 -63.7595 -70.3302 -63.7595 508.724 -148.681 -65.8583 -121.588 -1146.61 GPRESSAVG: 174700 673.34 -70.784 -82.2361 -61.4495 511.914 -148.69 -59.2836 -120.829 -1141.59 ENERGY: 174700 6468.5258 12284.2560 5109.1428 252.7191 -113458.7143 1108.8874 2.0059 0.0000 35384.7898 -52848.3876 310.0195 -88233.1774 -52657.3278 309.8415 -12589.6147 -411.1117 456917.6867 13.4148 14.5547 SMD 174800 -9.68641 -12.3759 5.07391 0 0 -100.322 PRESSURE: 174800 -10768.1 -19.2944 -93.8282 -19.2944 -11088.5 -513.892 -87.2101 -493.436 -13275.3 GPRESSURE: 174800 1156.34 -65.8887 -99.6914 42.8336 952.397 -499.834 -106.079 -278.979 -873.396 PRESSAVG: 174800 630.849 -35.7056 -52.1174 -35.7056 462.067 -127.999 -48.3937 -107.827 -1196.33 GPRESSAVG: 174800 620.353 -27.3126 -51.4416 -42.8799 471.92 -121.99 -52.8689 -103.966 -1196.19 ENERGY: 174800 6435.3925 12207.4209 5059.5276 247.1412 -113713.0869 1561.7451 1.7872 0.0000 35342.4258 -52857.6467 309.6484 -88200.0726 -52669.7989 310.6082 -11710.6372 411.7803 456136.8281 -34.4720 -34.6375 SMD 174900 -10.0698 -12.3035 5.23879 0 0 -111.846 PRESSURE: 174900 -11588 -233.775 -95.2754 -233.775 -12055.4 -339.034 -97.3763 -324.553 -13544.1 GPRESSURE: 174900 514.434 -171.225 73.4796 -16.1509 211.766 -211.965 -28.5649 -189.027 -1162.69 PRESSAVG: 174900 639.002 -102.239 -53.3193 -102.239 528.346 -184.444 -52.1856 -166.729 -1174.27 GPRESSAVG: 174900 657.865 -102.059 -38.527 -111.072 521.96 -182.583 -49.3312 -173.352 -1183.1 ENERGY: 174900 6519.6894 12240.6135 5126.9648 239.1461 -113644.9999 1332.8277 1.3401 0.0000 35343.1065 -52841.3118 309.6543 -88184.4182 -52655.0325 310.5320 -12395.8127 -145.4969 456577.5280 -2.3080 -1.0924 SMD 175000 -10.1717 -12.4243 5.28368 0 0 -115.035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 175000 -11295.8 31.3265 125.194 31.3265 -11925.2 -265.044 125.696 -247.599 -13371.7 GPRESSURE: 175000 827.748 49.9694 -14.6413 -137.555 355.367 -226.984 -197.115 -132.603 -1450 PRESSAVG: 175000 632.474 -131.687 -71.2835 -131.687 553.154 -141.734 -74.1387 -124.447 -1189.65 GPRESSAVG: 175000 632.081 -134.055 -81.7085 -127.245 558.832 -144.901 -70.7607 -110.821 -1196.11 TIMING: 175000 CPU: 4059.08, 0.0231102/step Wall: 4059.08, 0.0231102/step, 37.3936 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 175000 6479.2758 12256.4272 5113.3303 247.8233 -113344.8754 1228.5332 1.7813 0.0000 35128.7511 -52888.9531 307.7763 -88017.7042 -52709.8603 310.2045 -12197.5767 -88.9614 457452.3844 -1.3397 -1.7323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES SMD 175100 -9.66149 -12.648 4.92741 0 0 -90.3512 PRESSURE: 175100 -11797.8 -54.8531 228.727 -54.8531 -11512.8 -520.352 231.664 -508.983 -12991.2 GPRESSURE: 175100 458.023 -190.288 23.2784 -25.7381 765.648 -183.924 172.484 -232.532 -799.188 PRESSAVG: 175100 521.71 -156.495 -35.1359 -156.495 541.889 -139.175 -32.3987 -127.272 -1093.38 GPRESSAVG: 175100 505.749 -159.665 -36.7619 -139.458 544.303 -138.801 -46.1553 -131.518 -1076.86 ENERGY: 175100 6470.2684 12144.1333 5090.9372 257.1928 -113741.0533 1329.2845 2.4656 0.0000 35530.9382 -52915.8333 311.3000 -88446.7715 -52731.1388 309.9103 -12100.6193 141.4942 455648.2029 -9.9286 -8.9345 SMD 175200 -9.51763 -12.0984 5.14899 0 0 -105.816 PRESSURE: 175200 -11605.8 284.173 -196.415 284.173 -11739.2 -642.863 -192.338 -619.47 -12886.4 GPRESSURE: 175200 609.482 52.0877 -113.415 116.695 436 -98.3952 -89.2602 -241.96 -947.562 PRESSAVG: 175200 522.969 -105.864 -76.649 -105.864 600.564 -90.284 -71.8226 -70.824 -1173.21 GPRESSAVG: 175200 538.985 -91.8866 -65.5624 -112.762 586.355 -86.0809 -61.6501 -71.4702 -1176.51 ENERGY: 175200 6464.4057 12255.7877 5023.0548 238.6051 -113642.8217 1270.7068 2.4437 0.0000 35432.7081 -52955.1097 310.4394 -88387.8178 -52759.0984 310.0270 -12077.1142 32.6400 455832.0011 -16.5605 -17.0571 SMD 175300 -10.0894 -11.8083 5.58401 0 0 -136.11 PRESSURE: 175300 -11710.4 -115.968 -321.124 -115.968 -11477 -629.235 -317.417 -602.617 -13833.4 GPRESSURE: 175300 389.715 65.2228 -145.327 -270.709 406.533 -356.609 -119.48 -508.126 -1494.6 PRESSAVG: 175300 587.085 -83.3511 24.6378 -83.3511 560.928 -169.019 27.5211 -144.097 -1048.88 GPRESSAVG: 175300 587.072 -86.218 13.9609 -92.7523 566.273 -177.524 28.7373 -159.869 -1056.29 ENERGY: 175300 6425.9751 12254.9619 5073.7327 246.5538 -113339.4316 1176.7138 2.5910 0.0000 35182.0859 -52976.8174 308.2436 -88158.9033 -52784.5991 309.6780 -12340.2574 -232.7858 455914.2870 33.0455 32.3519 SMD 175400 -10.2342 -12.105 5.2716 0 0 -114.474 PRESSURE: 175400 -11718 -505.492 -260.928 -505.492 -10786.3 -249.924 -258.401 -225.158 -13056.8 GPRESSURE: 175400 583.967 -339.581 23.3928 -303.584 1084.67 -203.118 -42.2089 -145.341 -887.289 PRESSAVG: 175400 514.338 -86.0967 -30.8407 -86.0967 530.842 -132.106 -26.8806 -108.202 -1114.65 GPRESSAVG: 175400 521.345 -96.4788 -24.6594 -78.2739 532.004 -132.865 -40.4038 -96.5058 -1106.56 ENERGY: 175400 6429.4821 12240.6676 5095.6047 255.2770 -113650.2128 1310.7586 2.7488 0.0000 35305.6432 -53010.0308 309.3261 -88315.6740 -52822.1592 309.5757 -11853.6836 260.4505 454496.8818 -23.1564 -17.7354 SMD 175500 -10.1169 -12.6546 4.92746 0 0 -90.6327 PRESSURE: 175500 -12274.6 -502.486 -145.871 -502.486 -11769.1 -170.828 -139.1 -164.688 -13212.6 GPRESSURE: 175500 39.411 -114.804 4.58541 -340.962 333.685 -194.435 -127.535 -58.4517 -1138.88 PRESSAVG: 175500 471.992 -114.765 85.3726 -114.765 639.288 -89.0667 89.6726 -73.8448 -1122.42 GPRESSAVG: 175500 464.91 -102.172 83.9168 -128.839 639.653 -82.6142 93.3471 -86.7394 -1115.93 ENERGY: 175500 6459.1278 12153.0043 5072.1060 248.2566 -113130.6758 889.1551 1.8709 0.0000 35249.2122 -53057.9427 308.8317 -88307.1550 -52869.0742 309.4155 -12418.7725 -255.2616 454458.7202 -3.7140 -3.7875 SMD 175600 -10.0723 -12.5896 5.25922 0 0 -113.752 PRESSURE: 175600 -11832.4 -308.412 -188.232 -308.412 -11601.3 18.2253 -177.447 17.3197 -12971.9 GPRESSURE: 175600 690.409 -226.394 -392.902 -318.916 665.787 106.224 -277.312 33.3056 -658.192 PRESSAVG: 175600 435.018 -172.703 -11.1587 -172.703 651.309 -52.6294 -3.75821 -50.0299 -1049.61 GPRESSAVG: 175600 434.498 -183.88 -17.6654 -165.781 655.055 -55.4201 -3.46164 -34.4989 -1049.75 ENERGY: 175600 6394.2843 12214.0006 5042.6118 247.6323 -113431.9454 917.9327 1.4170 0.0000 35535.2418 -53078.8249 311.3377 -88614.0667 -52885.7710 309.7145 -12135.2151 232.6678 454339.6839 12.2399 13.2665 SMD 175700 -10.2434 -12.3648 5.22738 0 0 -111.61 PRESSURE: 175700 -11395.9 -180.802 -188.973 -180.802 -11250.1 67.2581 -181.85 74.5644 -13044.5 GPRESSURE: 175700 1235.46 -52.9242 -48.6048 -213.249 993.592 156.398 -158.403 -3.8668 -1000.69 PRESSAVG: 175700 618.186 -28.6302 48.7794 -28.6302 594.548 -101.759 58.1062 -100.273 -1138.61 GPRESSAVG: 175700 623.607 -29.2292 49.6158 -18.8082 586.812 -103.301 60.0312 -106.218 -1143.7 ENERGY: 175700 6370.6429 12228.4002 5116.2889 252.5078 -113490.6447 1156.8914 1.6684 0.0000 35256.2017 -53108.0436 308.8929 -88364.2452 -52922.1511 309.7452 -11896.8369 409.4544 454106.5441 24.7089 22.2387 SMD 175800 -10.311 -12.0831 5.18802 0 0 -108.945 PRESSURE: 175800 -12068.6 -25.3832 24.639 -25.3832 -11641.2 -372.951 31.8408 -349.38 -13715.7 GPRESSURE: 175800 448.466 -42.8121 28.2509 -198.536 654.704 -195.471 -135.539 -60.285 -1189.72 PRESSAVG: 175800 427.172 -123.009 67.9881 -123.009 581.074 -112.736 71.7512 -95.6013 -1050.92 GPRESSAVG: 175800 424.709 -120.668 66.0886 -137.846 584.514 -107.085 66.236 -97.2364 -1049.02 ENERGY: 175800 6424.9382 12285.7637 5075.2599 268.1154 -113669.3555 1090.8104 2.1568 0.0000 35468.1071 -53054.2038 310.7495 -88522.3110 -52866.6698 309.6807 -12475.1728 -28.8508 453488.2551 -14.2243 -13.2654 SMD 175900 -10.33 -11.8922 5.40102 0 0 -123.813 PRESSURE: 175900 -12066.4 172.12 100.061 172.12 -11460.6 -75.5782 107.91 -47.049 -13277.5 GPRESSURE: 175900 422.911 102.428 69.6379 53.8177 847.366 62.9172 -52.5018 96.1617 -891.345 PRESSAVG: 175900 489.463 -98.6502 100.249 -98.6502 598.174 -117.098 106.163 -91.0997 -1092.48 GPRESSAVG: 175900 484.413 -90.968 105.296 -96.111 587.034 -115.84 116.306 -83.1189 -1090.16 ENERGY: 175900 6488.3069 12216.9679 5108.6883 232.3963 -113411.8608 1008.6678 1.9383 0.0000 35332.1075 -53022.7878 309.5580 -88354.8953 -52835.1629 309.6779 -12268.1561 126.3104 453480.2615 -1.6158 -6.2381 SMD 176000 -10.4111 -12.3686 5.57531 0 0 -135.992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 176000 -12065.7 -10.7677 -76.5128 -10.7677 -12012.9 -209.609 -79.208 -185.755 -13666 GPRESSURE: 176000 320.486 -158.516 -104.733 -105.239 339.888 -85.6845 45.4564 -103.393 -1373.48 PRESSAVG: 176000 551.466 24.9964 66.4525 24.9964 636.055 -153.161 67.4651 -124.935 -1196.73 GPRESSAVG: 176000 548.324 15.662 55.3774 23.7986 644.2 -158.52 70.2382 -128.365 -1186.44 TIMING: 176000 CPU: 4082.26, 0.0231836/step Wall: 4082.26, 0.0231836/step, 37.5059 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 176000 6481.6311 12308.0464 5026.3616 248.2247 -113308.6722 967.2488 1.1628 0.0000 35316.9420 -52959.0548 309.4251 -88275.9968 -52772.7262 309.9654 -12581.5202 -237.7026 454477.6238 -3.0686 2.0289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE AT STEP 176000 WRITING COORDINATES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART VELOCITIES SMD 176100 -10.7004 -12.7807 5.31382 0 0 -117.893 PRESSURE: 176100 -11844.6 -162.837 -48.0143 -162.837 -11481.5 -511.264 -50.8938 -495.248 -13186.4 GPRESSURE: 176100 501.473 -192.578 -162.28 -82.6422 582.302 -468.827 -138.026 -202.979 -1250.47 PRESSAVG: 176100 593.256 -13.8545 59.2796 -13.8545 598.214 -228.252 56.3667 -209.596 -1016.23 GPRESSAVG: 176100 600.977 -2.54488 65.5513 -11.4027 600.83 -230.031 53.7952 -212.99 -1031.28 ENERGY: 176100 6510.5622 12308.0092 5055.6947 252.3947 -113343.0919 884.2934 0.9947 0.0000 35409.1798 -52921.9632 310.2332 -88331.1430 -52729.7821 310.3078 -12170.8427 -55.5656 454034.4841 58.4126 56.8412 SMD 176200 -10.874 -12.6964 5.40901 0 0 -124.577 PRESSURE: 176200 -11283.9 -256.003 82.4309 -256.003 -11579.2 -341.79 75.2589 -326.349 -13848.8 GPRESSURE: 176200 833.591 -189.047 -55.77 -137.469 744.567 -278.172 126.315 -321.694 -1289.85 PRESSAVG: 176200 520.819 -33.0272 11.2566 -33.0272 558.495 -69.5574 4.43687 -50.3735 -1134.94 GPRESSAVG: 176200 512.593 -40.4558 22.4278 -22.1886 554.808 -65.5126 -11.5553 -41.35 -1127.02 ENERGY: 176200 6412.8604 12221.0695 5124.7973 259.1941 -113313.3403 961.6620 0.9330 0.0000 35402.8841 -52929.9400 310.1781 -88332.8240 -52736.8484 310.2988 -12237.2773 96.1017 454510.4697 -18.5421 -19.8744 LDB: ============= START OF LOAD BALANCING ============== 4131.28 LDB: ============== END OF LOAD BALANCING =============== 4131.28 SMD 176300 -10.5592 -13.0884 5.57953 0 0 -136.493 PRESSURE: 176300 -11486.3 257.497 309.536 257.497 -12049.7 -159.263 297.486 -136.067 -13889.2 GPRESSURE: 176300 538.493 240.103 97.9247 134.525 326.59 -178.01 476.361 -92.1727 -1482.23 PRESSAVG: 176300 633.258 -66.684 -29.9472 -66.684 499.267 -48.4732 -39.2144 -30.5278 -1172.77 GPRESSAVG: 176300 633.021 -70.6034 -41.4958 -72.1149 508.378 -55.9821 -23.5075 -20.4116 -1172.43 ENERGY: 176300 6433.2014 12170.7517 5068.8677 258.1776 -113270.3271 983.5070 1.8865 0.0000 35430.7452 -52923.1898 310.4222 -88353.9350 -52734.3428 309.8891 -12475.0667 -205.7159 454707.9371 -13.4153 -10.3443 LDB: ============= START OF LOAD BALANCING ============== 4133.58 LDB: TIME 4133.59 LOAD: AVG 1.53471 MAX 1.56518 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25324 LDB: TIME 4133.59 LOAD: AVG 1.53471 MAX 1.56518 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25324 LDB: ============== END OF LOAD BALANCING =============== 4133.59 SMD 176400 -10.4398 -13.5219 5.63686 0 0 -140.546 PRESSURE: 176400 -11479.4 63.6969 -117 63.6969 -11805.2 162.181 -121.21 182.778 -13937 GPRESSURE: 176400 740.139 35.8166 -65.5685 12.3033 613.413 30.319 -115.611 100.984 -1440.79 PRESSAVG: 176400 642.344 69.2318 -1.10987 69.2318 628.336 -70.7496 -10.9964 -46.8312 -1205.87 GPRESSAVG: 176400 643.75 76.1626 7.44901 62.0252 619.125 -59.1252 -4.81467 -62.9371 -1212.71 ENERGY: 176400 6540.1299 12286.3977 5122.1579 256.2683 -113684.1177 1202.6287 2.8733 0.0000 35408.7516 -52864.9104 310.2295 -88273.6620 -52671.8502 310.6714 -12407.1952 -29.0780 454447.2425 21.6045 16.7231 SMD 176500 -11.12 -13.1835 5.98518 0 0 -164.817 PRESSURE: 176500 -11469 65.052 97.6664 65.052 -12218.9 298.659 95.355 306.344 -13497.7 GPRESSURE: 176500 621.918 156.346 -9.39097 117.886 184.055 262.807 -25.141 381.834 -1067.82 PRESSAVG: 176500 674.323 -12.6566 -43.807 -12.6566 523.846 76.3181 -47.9144 89.9965 -1224.02 GPRESSAVG: 176500 678.074 -9.9904 -53.9486 -8.3208 529.528 78.1695 -50.3665 86.5101 -1226.1 ENERGY: 176500 6453.9337 12245.0552 5036.6058 261.5778 -113611.1265 1253.8890 1.6199 0.0000 35535.5108 -52822.9342 311.3400 -88358.4450 -52630.1951 310.1775 -12395.1737 -87.2811 455080.6664 -8.6183 -6.1642 SMD 176600 -10.9253 -12.9802 5.78149 0 0 -150.734 PRESSURE: 176600 -11334.3 154.641 210.284 154.641 -11435.8 -196.815 203.466 -191.929 -12880.2 GPRESSURE: 176600 854.323 124.165 26.5855 78.7481 844.757 -163.823 56.546 -104.897 -765.493 PRESSAVG: 176600 572.154 11.7214 15.7767 11.7214 597.946 115.741 12.848 119.752 -1132.28 GPRESSAVG: 176600 577.813 21.5829 21.9558 9.95814 597.735 106.548 -1.11878 119.523 -1131.69 ENERGY: 176600 6463.0105 12299.0893 5076.2129 268.3332 -113530.0085 1310.0238 1.1293 0.0000 35328.8605 -52783.3490 309.5295 -88112.2095 -52597.1985 310.6635 -11883.4306 311.1956 455163.4992 12.6059 14.6189 SMD 176700 -10.4379 -13.0394 5.68448 0 0 -144.063 PRESSURE: 176700 -11591.7 182.139 -113.922 182.139 -11749.5 60.2977 -114.326 77.9291 -13547.1 GPRESSURE: 176700 929.982 296.516 57.5204 101.392 446.813 -36.5396 51.9268 138.716 -1275.7 PRESSAVG: 176700 596.75 -79.9979 1.71698 -79.9979 629.197 36.1413 -0.577398 50.1924 -1187.01 GPRESSAVG: 176700 592.238 -95.8193 4.85486 -72.6149 630.409 38.5483 14.2314 51.1414 -1189.02 ENERGY: 176700 6487.9416 12316.3147 5128.1215 253.4861 -113578.0177 1202.0667 1.6232 0.0000 35247.8412 -52940.6226 308.8197 -88188.4638 -52759.8371 310.5148 -12296.0645 33.6980 454744.7331 12.9778 11.2078 SMD 176800 -10.7685 -12.7783 5.33034 0 0 -119.528 PRESSURE: 176800 -11751.7 -435.544 50.2602 -435.544 -11634.4 332.373 51.6757 350.399 -13764.5 GPRESSURE: 176800 407.471 -176.828 -28.3757 44.4763 322.427 119.313 -82.5754 225.049 -1822.26 PRESSAVG: 176800 684.682 -57.4056 139.185 -57.4056 581.671 86.0512 138.219 102.721 -1271.32 GPRESSAVG: 176800 676.389 -51.1175 129.344 -62.5693 579.604 86.1054 132.621 99.1065 -1265.88 ENERGY: 176800 6421.4409 12443.2717 5065.7858 260.7466 -113346.9981 1022.3417 1.1992 0.0000 35140.3613 -52991.8509 307.8780 -88132.2122 -52800.8973 309.9803 -12383.5433 -364.1197 455757.0867 -1.6550 -3.2971 SMD 176900 -11.2391 -12.7696 5.49686 0 0 -131.167 PRESSURE: 176900 -11132 -269.575 -54.466 -269.575 -11406 -27.3032 -57.329 -8.68091 -13273.1 GPRESSURE: 176900 1084.79 -146.17 93.2086 -76.937 700.759 -72.7091 -105.607 17.2922 -1353.01 PRESSAVG: 176900 689.479 37.7185 121.6 37.7185 728.13 57.7741 121.931 74.6832 -1407.28 GPRESSAVG: 176900 693.322 34.2686 125.542 47.5134 725.833 50.0949 111.376 80.4003 -1402.95 ENERGY: 176900 6493.3852 12194.8569 5107.1824 232.9760 -113594.1256 1286.9536 1.1377 0.0000 35319.1142 -52958.5195 309.4441 -88277.6337 -52775.6939 310.4540 -11937.0306 144.1815 454397.4457 3.4427 5.4022 SMD 177000 -10.9908 -13.2858 5.34038 0 0 -120.364 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 177000 -11487.4 70.5879 111.775 70.5879 -11687 294.368 116.64 304.536 -13577 GPRESSURE: 177000 772.352 -77.2488 135.834 -83.6031 711.442 77.8615 -16.8724 330.824 -1086.08 PRESSAVG: 177000 773.793 -9.43115 43.2812 -9.43115 549.882 72.5215 42.6268 87.0365 -1323.88 GPRESSAVG: 177000 773.158 -13.1547 40.0198 -20.917 553.881 78.9099 46.1034 85.7859 -1322.37 TIMING: 177000 CPU: 4105.36, 0.0230948/step Wall: 4105.36, 0.0230948/step, 37.3559 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 177000 6467.1081 12194.7177 5093.0227 252.0067 -113501.1604 1224.1179 1.0379 0.0000 35299.3128 -52969.8365 309.2706 -88269.1493 -52782.2733 309.6830 -12250.5010 132.5705 454535.9192 -0.0681 1.5568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE AT STEP 177000 WRITING COORDINATES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART VELOCITIES SMD 177100 -11.1489 -13.3146 5.39379 0 0 -124.145 PRESSURE: 177100 -11449.1 -273.464 240.556 -273.464 -11751.9 304.517 233.011 306.181 -14142.2 GPRESSURE: 177100 929.317 -444.355 72.197 -105.076 701.627 -258.632 123.569 152.109 -1706.55 PRESSAVG: 177100 628.786 78.5742 39.5607 78.5742 655.108 63.5557 37.5025 69.4069 -1291.18 GPRESSAVG: 177100 631.329 84.9758 34.057 82.6045 659.191 60.4631 46.4576 67.5695 -1295.07 ENERGY: 177100 6417.1601 12223.7587 5127.8292 244.0634 -113378.7276 1203.8794 0.8831 0.0000 35209.8282 -52951.3255 308.4866 -88161.1537 -52763.2956 309.5622 -12447.7287 -25.2028 454313.6763 -2.4298 -1.5178 SMD 177200 -10.8578 -13.2979 4.95281 0 0 -93.5747 PRESSURE: 177200 -11475.3 -39.2447 263.345 -39.2447 -11786.9 367.236 261.833 365.207 -14387.6 GPRESSURE: 177200 603.924 -93.669 44.3708 -72.0818 274.737 47.0019 128.665 40.4996 -1787.51 PRESSAVG: 177200 725.121 -8.84782 61.8561 -8.84782 724.479 55.3905 55.1473 54.7526 -1411.83 GPRESSAVG: 177200 724.982 -6.89317 64.1637 -9.70943 710.642 59.5258 53.1451 51.9821 -1413.06 ENERGY: 177200 6397.7087 12393.7839 5086.5918 242.1402 -113216.9028 1123.2686 0.9539 0.0000 34989.1565 -52983.2992 306.5532 -87972.4557 -52793.2648 309.2259 -12549.9176 -302.9500 455304.9692 12.5912 7.5200 SMD 177300 -10.7511 -13.4595 5.39259 0 0 -124.2 PRESSURE: 177300 -12215 219.496 429.579 219.496 -11412.8 268.494 426.397 269.71 -14204.1 GPRESSURE: 177300 236.55 121.112 402.029 106.237 659.898 -42.6944 286.615 -25.3795 -1613.35 PRESSAVG: 177300 707.647 -28.1394 83.9311 -28.1394 625.053 -25.8516 82.3209 -26.2785 -1359.83 GPRESSAVG: 177300 710.118 -38.4598 78.37 -35.2247 631.512 -22.3562 75.1125 -28.8719 -1361.41 ENERGY: 177300 6462.7045 12171.8745 5062.4710 244.8269 -113375.8187 1098.7890 0.7678 0.0000 35351.9571 -52982.4279 309.7319 -88334.3850 -52792.5539 309.2815 -12610.6632 -238.9689 454302.9478 -9.0426 -6.5932 SMD 177400 -10.6908 -13.2444 5.19753 0 0 -110.717 PRESSURE: 177400 -11640.5 -91.6353 -34.7578 -91.6353 -11041.5 507.294 -35.8593 506.555 -13843.8 GPRESSURE: 177400 783.922 17.3634 -216.31 69.3496 885.747 199.814 -141.7 -73.5385 -1477.3 PRESSAVG: 177400 663.006 -84.8755 32.1592 -84.8755 711.957 70.1062 29.677 69.9848 -1373.04 GPRESSAVG: 177400 656.287 -74.9628 48.0505 -83.4273 710.32 65.4978 39.1578 75.3677 -1369.35 ENERGY: 177400 6443.5923 12156.0849 5125.5630 247.4231 -113474.2305 1197.0605 0.7223 0.0000 35152.2070 -53151.5774 307.9818 -88303.7844 -52970.5154 309.4558 -12175.2427 64.1223 454305.5521 0.6417 -0.9154 SMD 177500 -10.79 -13.3238 5.60408 0 0 -139.033 PRESSURE: 177500 -11040.7 -136.233 257.235 -136.233 -11385.6 62.9123 247.157 65.5618 -12768.8 GPRESSURE: 177500 1023.36 -180.585 3.65843 -191.69 863.202 -1.65363 -131.09 -134.393 -567.623 PRESSAVG: 177500 577.355 -199.065 101.58 -199.065 671.948 103.071 96.2732 102.792 -1270.5 GPRESSAVG: 177500 577.095 -193.015 103.084 -193.883 672.518 100.791 89.0271 108.341 -1274.22 ENERGY: 177500 6256.3639 12279.5687 5135.8540 250.2599 -113322.7876 1109.1623 1.1993 0.0000 35049.9115 -53240.4680 307.0855 -88290.3795 -53051.3750 308.3465 -11731.7273 439.6470 454818.1308 -7.0647 -8.2023 SMD 177600 -10.4508 -12.7316 5.48087 0 0 -130.542 PRESSURE: 177600 -11930.5 -202.483 81.1225 -202.483 -11590.1 10.7523 88.4299 6.56548 -13512.9 GPRESSURE: 177600 384.58 -180.84 124.099 -220.099 634.727 -64.2667 63.284 -50.7542 -1409.82 PRESSAVG: 177600 631.715 -85.9066 42.8616 -85.9066 653.475 58.457 42.4025 59.8287 -1168.91 GPRESSAVG: 177600 624.881 -93.0026 46.4679 -83.3632 656.27 60.1085 39.372 55.8886 -1168.34 ENERGY: 177600 6268.1102 12089.0101 5045.8131 256.4560 -113384.8558 1214.6228 1.0101 0.0000 35290.0463 -53219.7872 309.1894 -88509.8335 -53028.4130 307.3932 -12344.4755 -130.1697 455316.3908 38.7592 37.6051 SMD 177700 -10.2609 -11.875 5.24139 0 0 -113.973 PRESSURE: 177700 -11464.9 -280.08 117.235 -280.08 -11311.8 -62.9085 116.198 -63.1038 -13230.4 GPRESSURE: 177700 721.302 -73.367 129.135 89.768 763.23 -104.365 27.5015 -90.9769 -1224.73 PRESSAVG: 177700 609.093 -5.77476 103.002 -5.77476 647.118 -133.143 104.975 -135.239 -1166.15 GPRESSAVG: 177700 621.952 2.33515 95.6961 0.43644 644.14 -135.565 116.686 -137.242 -1169.72 ENERGY: 177700 6415.5540 12126.5858 5126.6146 251.2323 -113528.6646 1211.1070 1.1956 0.0000 35308.9754 -53087.3999 309.3553 -88396.3753 -52901.6156 308.2569 -12002.3613 86.6019 453789.8061 30.0221 32.1255 SMD 177800 -9.93916 -11.2828 5.68801 0 0 -145.073 PRESSURE: 177800 -11422.6 -170.777 105.297 -170.777 -11667.1 -394.433 111.082 -383.89 -13142.3 GPRESSURE: 177800 681.337 -38.2001 -101.322 20.9434 493.564 -238.893 117.548 -433.615 -900.359 PRESSAVG: 177800 636.031 -77.5295 124.12 -77.5295 633.79 30.3325 126.976 30.5281 -1202.22 GPRESSAVG: 177800 632.406 -75.5671 118.968 -93.6754 640.079 36.3389 128.046 32.4989 -1198.18 ENERGY: 177800 6437.4811 12222.9076 5017.7700 247.8924 -113095.8124 1035.9430 1.5053 0.0000 35166.3451 -52965.9678 308.1056 -88132.3129 -52782.7854 309.4627 -12077.3211 91.5138 454577.0761 22.5339 24.7673 SMD 177900 -9.7844 -11.3872 5.67795 0 0 -144.443 PRESSURE: 177900 -11818.7 -266.521 185.006 -266.521 -11507.2 268.775 179.794 284.065 -13669.6 GPRESSURE: 177900 426.258 -184.993 211.954 -78.5174 599.124 216.671 180.291 181.796 -1092.56 PRESSAVG: 177900 597.55 -122.71 98.7942 -122.71 671.928 -97.5079 99.0635 -84.1028 -1204.71 GPRESSAVG: 177900 597.267 -124.968 93.2463 -118.034 668.401 -93.7878 103.222 -92.6893 -1198.15 ENERGY: 177900 6351.1901 12271.6091 5038.8801 265.4491 -113412.7703 1099.3446 1.6619 0.0000 35502.3749 -52882.2605 311.0497 -88384.6354 -52690.3565 310.2617 -12331.8050 -22.3917 454535.7321 21.5887 22.5071 SMD 178000 -9.49466 -11.6075 5.65807 0 0 -143.132 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 178000 -11737.6 -519.94 -103.403 -519.94 -11953.4 -25.7379 -106.323 -8.80778 -13756.1 GPRESSURE: 178000 381.79 -371.469 90.3179 -146.085 437.814 -16.631 99.8241 -27.9615 -1517.81 PRESSAVG: 178000 570.93 -55.4681 52.0088 -55.4681 704.862 -27.7169 46.8692 -14.799 -1226.76 GPRESSAVG: 178000 575.615 -65.9577 53.49 -52.1972 701.074 -38.9069 45.542 4.41554 -1234.38 TIMING: 178000 CPU: 4128.52, 0.0231624/step Wall: 4128.52, 0.0231624/step, 37.4587 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 178000 6451.2935 12288.9789 5075.8838 266.1937 -113560.6669 1317.0875 0.6845 0.0000 35241.2530 -52919.2921 308.7619 -88160.5450 -52741.0115 310.2379 -12482.3644 -232.7365 455057.5707 16.3427 14.1020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 WRITING COORDINATES TO DCD FILE AT STEP 178000 WRITING COORDINATES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART VELOCITIES SMD 178100 -10.1005 -11.6196 5.28539 0 0 -117.308 PRESSURE: 178100 -11491.6 -274.67 308.583 -274.67 -11563.7 22.4424 302.64 26.8329 -13506.9 GPRESSURE: 178100 610.088 -111.537 252.141 -125.821 712.638 -56.6725 213.91 3.68901 -1584.64 PRESSAVG: 178100 562.896 -107.863 101.873 -107.863 644.908 -42.1348 98.7558 -32.3775 -1293.21 GPRESSAVG: 178100 556.266 -101.51 112.934 -110.358 646.537 -29.1763 96.5065 -50.4622 -1291.55 ENERGY: 178100 6451.7268 12254.6107 5056.0829 240.5759 -113398.6241 1234.2270 0.5222 0.0000 35195.4184 -52965.4601 308.3604 -88160.8785 -52783.2471 309.8060 -12187.3985 -87.3034 455394.4670 -28.4685 -29.5827 SMD 178200 -10.2756 -11.7617 5.46109 0 0 -129.585 PRESSURE: 178200 -11703.2 -26.6137 381.771 -26.6137 -11766.3 -92.5534 374.42 -91.2135 -13538.8 GPRESSURE: 178200 419.106 -81.3596 163.165 -159.186 595.383 -107.346 166.628 86.5216 -1464.27 PRESSAVG: 178200 536.776 -94.9203 85.6104 -94.9203 492.655 -87.8008 78.8918 -84.8951 -1113.06 GPRESSAVG: 178200 539.884 -92.5214 63.4228 -102.68 500.706 -95.3044 76.1984 -74.7302 -1111.9 ENERGY: 178200 6426.6532 12171.5014 5081.7056 243.4602 -113537.1892 1411.2983 0.3902 0.0000 35167.5387 -53034.6416 308.1161 -88202.1803 -52845.6025 308.9739 -12336.0926 -149.9280 455162.5438 -27.8759 -23.7685 SMD 178300 -9.97111 -12.0861 5.197 0 0 -111.305 PRESSURE: 178300 -11776.7 163.59 32.2917 163.59 -12371 -193.13 23.0364 -184.75 -13900.6 GPRESSURE: 178300 205.703 61.7405 286.223 32.2422 31.4602 -130.196 26.7186 -200.514 -2076.89 PRESSAVG: 178300 641.003 -20.9231 48.4082 -20.9231 561.99 -114.832 38.3552 -108.048 -1123.05 GPRESSAVG: 178300 633.406 -26.4731 68.5058 -9.29627 553.748 -124.14 30.9027 -103.607 -1127.11 ENERGY: 178300 6450.8352 12229.8627 5085.0005 249.4726 -113162.9566 884.4920 1.0279 0.0000 35287.8047 -52974.4609 309.1698 -88262.2656 -52788.7399 309.5440 -12682.7704 -613.2416 456331.4184 26.6488 20.0147 SMD 178400 -10.2418 -12.4111 5.46148 0 0 -129.751 PRESSURE: 178400 -11530.6 119.277 -66.4401 119.277 -11710 49.7671 -81.3533 54.3492 -13030.8 GPRESSURE: 178400 584.373 32.6246 36.7339 78.9286 623.481 -111.623 200.372 -153.419 -1021.4 PRESSAVG: 178400 614.095 -39.7905 65.025 -39.7905 504.579 -123.869 52.8558 -116.697 -1165.25 GPRESSAVG: 178400 621.487 -41.4052 59.4727 -46.3197 507.571 -113.975 62.7487 -129.885 -1168.49 ENERGY: 178400 6483.8558 12253.8958 5129.7954 254.9016 -113479.3410 1210.5811 1.1951 0.0000 35219.3703 -52925.7459 308.5702 -88145.1162 -52744.8241 309.6225 -12090.4591 62.1504 455987.2412 -15.5265 -13.1435 SMD 178500 -10.154 -12.3386 5.52609 0 0 -134.309 PRESSURE: 178500 -10744.6 -6.51478 400.63 -6.51478 -11523.7 -145.657 386.975 -137.589 -13319.9 GPRESSURE: 178500 1155.27 59.4761 235.688 18.0306 573.059 -273.304 300.237 -243.736 -1058.31 PRESSAVG: 178500 622.832 36.5745 72.9638 36.5745 609.695 -109.028 57.9582 -99.7581 -1222.88 GPRESSAVG: 178500 620.283 41.0899 71.2176 31.1761 611.329 -105.688 62.0488 -100.135 -1218.49 ENERGY: 178500 6432.5512 12269.9509 5091.0182 264.0135 -113811.2582 1343.9646 1.5719 0.0000 35458.9944 -52949.1935 310.6697 -88408.1878 -52756.4864 310.6447 -11862.7558 223.3404 455151.5337 3.2160 4.3748 SMD 178600 -10.1447 -11.888 5.19328 0 0 -111.255 PRESSURE: 178600 -11681 287.32 310.503 287.32 -11974.2 -405.765 302.277 -397.432 -13690.5 GPRESSURE: 178600 319.306 85.8272 87.9743 66.2044 130.17 -284.773 39.6825 -273.599 -1343.03 PRESSAVG: 178600 555.516 -26.6574 72.3213 -26.6574 558.47 -94.6237 60.7087 -88.782 -1142.54 GPRESSAVG: 178600 566.911 -23.6611 75.837 -27.2108 551.896 -98.5761 49.2376 -87.773 -1136.36 ENERGY: 178600 6429.3668 12138.2156 5116.7680 250.5764 -113234.1339 981.4868 0.3481 0.0000 35323.5784 -52993.7939 309.4832 -88317.3723 -52804.7899 309.6846 -12448.5949 -297.8504 455873.7825 -9.5195 -5.8520 SMD 178700 -10.5385 -12.2589 4.88063 0 0 -89.6023 PRESSURE: 178700 -11643.7 264.581 451.562 264.581 -12144.7 -527.197 438.359 -525.792 -13684.5 GPRESSURE: 178700 446.782 -12.4577 260.452 8.96216 312.028 -181.366 123.536 -196.452 -1384.22 PRESSAVG: 178700 605.757 -19.8731 65.693 -19.8731 531.442 -106.638 56.987 -103.24 -1129.16 GPRESSAVG: 178700 595.672 -21.7057 63.8129 -8.05177 544.312 -106.606 62.1775 -90.1554 -1134.65 ENERGY: 178700 6482.6094 12329.6657 5131.4205 259.0822 -113198.1918 962.7860 0.8498 0.0000 34968.0955 -53063.6827 306.3687 -88031.7782 -52878.1459 309.2471 -12490.9666 -208.4694 455064.8929 2.6797 1.7784 SMD 178800 -10.4494 -13.0641 5.04848 0 0 -101.334 PRESSURE: 178800 -11332.5 59.7918 240.957 59.7918 -11265.6 -195.137 232.323 -196.533 -13435.9 GPRESSURE: 178800 979.85 -161.961 62.7812 27.5234 1041.02 -187.065 -17.2088 -243.643 -1067.1 PRESSAVG: 178800 663.32 -26.2852 128.113 -26.2852 573.985 -130.5 117.28 -126.449 -1199.92 GPRESSAVG: 178800 663.391 -30.312 135.596 -16.585 572.067 -125.823 109.858 -136.279 -1202.13 ENERGY: 178800 6382.7100 12070.9746 5142.5439 246.3100 -113191.4149 1034.9002 0.4621 0.0000 35297.0052 -53016.5088 309.2504 -88313.5140 -52827.1959 308.4633 -12011.3345 317.9209 454269.4377 12.4626 11.1111 SMD 178900 -10.9917 -13.1254 5.22363 0 0 -113.573 PRESSURE: 178900 -12104.6 164.449 186.56 164.449 -11660.4 2.40558 187.37 -1.09374 -13026.4 GPRESSURE: 178900 641.117 100.177 -188.008 176.279 714.505 12.2409 138.161 -208.27 -879.024 PRESSAVG: 178900 513.343 -3.49989 94.1026 -3.49989 598.244 -217.98 92.543 -222.208 -1092.64 GPRESSAVG: 178900 509.882 5.94223 97.0304 -9.26763 592.684 -224.032 89.2821 -234.934 -1089.05 ENERGY: 178900 6335.6956 12181.8100 5132.7858 237.5540 -113497.9140 1235.1095 0.1755 0.0000 35437.4693 -52937.3143 310.4811 -88374.7836 -52745.4089 309.1075 -12263.7729 158.8659 454335.8126 6.3170 4.5041 SMD 179000 -10.4881 -12.5881 4.89505 0 0 -90.8123 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 179000 -11648.2 -300.33 318.951 -300.33 -12252 -245.057 321.257 -242.616 -13327.7 GPRESSURE: 179000 664.007 -190.412 31.7305 -125.97 262.254 -178.193 165.001 -168.622 -1196.03 PRESSAVG: 179000 649.168 21.3247 146.999 21.3247 615.025 -99.698 148.663 -98.9408 -1167.61 GPRESSAVG: 179000 650.949 13.9199 137.127 24.2536 610.323 -103.938 150.233 -86.6662 -1163.84 TIMING: 179000 CPU: 4151.66, 0.0231391/step Wall: 4151.66, 0.0231391/step, 37.4147 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 179000 6346.1964 12323.7705 5050.0308 244.1618 -113342.6793 1036.3153 0.3082 0.0000 35506.8278 -52835.0684 311.0887 -88341.8962 -52648.1837 309.6418 -12409.3218 -89.9230 455208.1854 32.1935 32.4760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE AT STEP 179000 WRITING COORDINATES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART VELOCITIES SMD 179100 -10.0676 -12.273 4.51669 0 0 -64.5942 PRESSURE: 179100 -11877.6 80.097 174.655 80.097 -12164.2 -192.556 179.679 -192.755 -13662.3 GPRESSURE: 179100 -2.75597 -38.5941 239.261 -60.6151 -22.4067 -74.4865 80.3875 -143.695 -1644.57 PRESSAVG: 179100 590.85 45.8369 103.084 45.8369 590.734 -78.9959 106.457 -78.4743 -1070.68 GPRESSAVG: 179100 586.059 45.6113 108.524 32.0112 589.768 -74.5832 103.055 -80.8593 -1080.72 ENERGY: 179100 6393.6368 12184.3489 5078.4992 250.5993 -112722.7460 827.5865 0.6135 0.0000 35190.0859 -52797.3760 308.3136 -87987.4618 -52615.0398 309.4993 -12568.0504 -556.5764 456755.4303 36.9668 31.7013 SMD 179200 -10.5497 -12.2687 4.95745 0 0 -95.2868 PRESSURE: 179200 -11070.2 49.7875 79.6339 49.7875 -11257.7 -126.008 79.4484 -133.292 -12965.1 GPRESSURE: 179200 1046.11 103.258 88.5197 83.5557 1044.33 -199.261 149.87 -319.632 -689.06 PRESSAVG: 179200 647.153 -59.4449 75.8308 -59.4449 537.483 -144.824 82.4956 -147.814 -1176.34 GPRESSAVG: 179200 645.38 -62.9119 80.6913 -55.9755 546.063 -146.21 95.2281 -142.196 -1170.86 ENERGY: 179200 6398.1578 12185.8476 5126.9543 259.9487 -113563.2593 1458.5588 1.0262 0.0000 35268.0519 -52864.7140 308.9967 -88132.7659 -52676.4864 309.5605 -11764.3432 467.1270 454468.4156 2.7642 6.8621 SMD 179300 -10.6957 -12.2425 5.32153 0 0 -120.653 PRESSURE: 179300 -11249.9 -130.564 340.594 -130.564 -11989.7 -150.035 336.311 -157.818 -13148.4 GPRESSURE: 179300 641.918 -146.231 106.208 -178.08 241.06 -272.874 117.454 -201.161 -1062.1 PRESSAVG: 179300 577.809 46.2962 42.4442 46.2962 469.097 -101.794 40.2309 -106.175 -1149.97 GPRESSAVG: 179300 586.565 52.5348 32.2638 35.792 464.819 -104.446 29.8183 -112.799 -1145.05 ENERGY: 179300 6396.4680 12182.2791 5123.2370 276.1133 -113484.4838 1377.4161 1.2318 0.0000 35377.9270 -52749.8113 309.9594 -88127.7383 -52555.5087 310.0738 -12129.3134 -59.7086 456935.0080 -34.3551 -31.2206 SMD 179400 -10.1003 -11.9047 5.08209 0 0 -104.085 PRESSURE: 179400 -11765.8 3.70213 203.168 3.70213 -11325.8 -115.748 199.891 -115.298 -13208.5 GPRESSURE: 179400 219.563 -73.3582 -40.6073 -170.33 722.265 -115.961 77.2836 -239.134 -1224.12 PRESSAVG: 179400 666.657 -108.142 97.604 -108.142 567.454 -145.921 93.3906 -149.257 -1173.3 GPRESSAVG: 179400 670.904 -114.699 91.5138 -91.15 567.115 -146.563 96.8673 -137.427 -1173.19 ENERGY: 179400 6456.7763 12239.4854 5089.0898 262.4514 -113535.7989 1364.3416 1.2111 0.0000 35312.9029 -52809.5404 309.3897 -88122.4433 -52625.8450 310.3804 -12100.0448 -94.0958 457341.8089 20.2690 21.6088 SMD 179500 -9.80513 -11.6668 5.19057 0 0 -111.692 PRESSURE: 179500 -11761.5 693.277 245.366 693.277 -11220 -77.4787 238.373 -65.8748 -12944.1 GPRESSURE: 179500 579.833 171.272 110.76 289.601 1006.33 168.672 -133.217 31.7268 -927.748 PRESSAVG: 179500 621.175 -130.892 23.7748 -130.892 501.688 -38.346 16.1204 -30.6453 -1071.24 GPRESSAVG: 179500 626.183 -122.147 29.2145 -142.217 508.402 -28.2975 20.8971 -46.6243 -1071.53 ENERGY: 179500 6353.6763 12379.3614 5145.0097 239.1440 -113375.5713 1319.7645 0.9842 0.0000 35167.1277 -52770.5034 308.1125 -87937.6311 -52583.6275 309.9682 -11975.1888 219.4720 457131.9673 17.2070 21.0173 SMD 179600 -10.2559 -11.729 5.65107 0 0 -143.757 PRESSURE: 179600 -11808.7 81.2287 469.481 81.2287 -11252.6 31.2897 458.503 44.6466 -12640.4 GPRESSURE: 179600 986.92 -44.8064 271.679 -31.7278 1329.8 -65.2071 84.7993 187.402 -476.646 PRESSAVG: 179600 555.079 -137.437 18.4681 -137.437 597.371 3.21883 11.0195 17.3786 -1096.2 GPRESSAVG: 179600 557.745 -139.301 28.4157 -132.618 596.087 2.5143 11.7202 14.9522 -1101.74 ENERGY: 179600 6390.1198 12214.6804 5079.3432 260.8577 -113638.5602 1573.0250 1.1843 0.0000 35288.3653 -52830.9844 309.1747 -88119.3497 -52645.8735 310.5409 -11900.5754 613.3593 456045.2768 18.7512 17.3626 SMD 179700 -10.7528 -12.1964 5.71891 0 0 -148.54 PRESSURE: 179700 -12962.9 122.889 923.817 122.889 -12045.7 49.9129 914.062 65.2128 -13424.7 GPRESSURE: 179700 -367.754 27.4005 448.125 17.1542 302.68 -176.371 455.093 67.1755 -1333.8 PRESSAVG: 179700 496.138 -67.5957 174.434 -67.5957 599.369 -105.731 163.6 -90.5598 -1088.92 GPRESSAVG: 179700 489.296 -69.2921 162.31 -53.5257 592.741 -111.171 151.691 -83.7496 -1093.06 ENERGY: 179700 6382.3055 12205.9924 5132.5065 246.9613 -113176.9562 984.2042 1.5741 0.0000 35470.3620 -52753.0502 310.7693 -88223.4122 -52563.0164 310.2236 -12811.1215 -466.2899 456504.5570 2.1972 -3.6756 SMD 179800 -10.7279 -12.5349 5.38465 0 0 -125.385 PRESSURE: 179800 -11745.7 -82.4561 372.829 -82.4561 -11281.2 33.0132 363.427 51.7128 -13299.8 GPRESSURE: 179800 453.168 -1.70837 71.9946 -129.442 928.74 -365.233 198.248 -158.69 -1099.58 PRESSAVG: 179800 581.945 -100.312 39.2213 -100.312 742.948 -78.7761 30.1392 -60.2128 -1275.68 GPRESSAVG: 179800 578.019 -101.138 43.4199 -106.092 734.966 -82.0418 46.3645 -63.4416 -1270.56 ENERGY: 179800 6440.8982 12284.1967 5091.1673 257.2474 -113698.3599 1513.5592 1.4275 0.0000 35346.6248 -52763.2388 309.6851 -88109.8635 -52583.9344 310.9372 -12108.9015 94.1105 455785.1453 16.4041 14.1419 SMD 179900 -10.427 -12.698 5.28012 0 0 -118.192 PRESSURE: 179900 -11282.1 152.213 -175.241 152.213 -11004.1 519.714 -176.27 538.174 -12975.9 GPRESSURE: 179900 969.595 -89.393 -115.374 -130.404 950.242 180.977 -140.543 371.05 -926.076 PRESSAVG: 179900 586.374 -45.8841 82.4249 -45.8841 667.456 -85.9957 78.9521 -68.5473 -1277.33 GPRESSAVG: 179900 578.859 -49.464 90.9639 -48.4741 676.745 -77.3304 82.9129 -62.8686 -1280.35 ENERGY: 179900 6394.0063 12227.8738 5137.2235 246.5621 -113429.9682 1332.6926 1.8262 0.0000 35318.9545 -52770.8292 309.4427 -88089.7837 -52579.2506 310.1682 -11754.0568 331.2538 456759.7797 -7.8315 -8.2482 SMDTITLE: TS CURRENT_POSITION FORCE SMD 180000 -10.9326 -12.7868 5.47826 0 0 -132.028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 180000 -11431.6 -676.707 148.124 -676.707 -11642.9 438.808 147.844 447.538 -13296.2 GPRESSURE: 180000 521.225 -564.189 95.5911 -498.126 420.727 252.024 -27.266 124.899 -1331.7 PRESSAVG: 180000 582.685 -83.2157 112.443 -83.2157 621.432 12.6769 110.048 28.5817 -1212.46 GPRESSAVG: 180000 588.914 -77.099 103.084 -86.668 629.908 -0.201133 103.653 27.025 -1216.61 TIMING: 180000 CPU: 4174.78, 0.0231153/step Wall: 4174.78, 0.0231153/step, 37.3697 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 6415.7402 12274.2046 5154.7773 262.0576 -113019.3281 923.4126 0.8735 0.0000 35176.1765 -52812.0858 308.1918 -87988.2623 -52625.4903 309.4816 -12123.5808 -129.9155 457396.6110 -2.7812 0.7359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES SMD 180100 -11.0534 -12.5943 6.0554 0 0 -172.197 PRESSURE: 180100 -10833.7 -263.337 100.726 -263.337 -11418.3 -278.04 99.6262 -268.211 -13051.4 GPRESSURE: 180100 1207.58 -211.461 -20.8888 -173.472 797.843 -211.099 -28.4849 -264.665 -986.832 PRESSAVG: 180100 671.677 -123.891 118.673 -123.891 543.657 -65.1099 118.852 -58.35 -1199.77 GPRESSAVG: 180100 677.19 -126.237 120.291 -111.63 544.089 -66.5918 118.67 -55.2567 -1194.85 ENERGY: 180100 6426.6819 12258.2780 5118.0926 242.4181 -113606.6105 1444.2073 0.5635 0.0000 35323.2321 -52793.1369 309.4802 -88116.3691 -52607.0498 309.7070 -11767.8142 339.5287 457072.0841 5.1882 8.8101 SMD 180200 -10.3912 -12.1214 5.48555 0 0 -132.674 PRESSURE: 180200 -11096.1 82.4678 371.841 82.4678 -11602 -71.651 369.079 -55.1251 -12992.7 GPRESSURE: 180200 877.688 7.77166 362.574 107.71 740.274 -105.368 338.749 -222.934 -920.912 PRESSAVG: 180200 582.628 -49.6432 173.222 -49.6432 648.842 -106.679 168.868 -94.3373 -1280.78 GPRESSAVG: 180200 578.893 -50.3618 167.297 -58.3766 649.31 -102.624 164.864 -89.2015 -1270.61 ENERGY: 180200 6483.5541 12320.7750 5130.4265 243.2704 -113658.3949 1358.7601 1.8803 0.0000 35229.2013 -52890.5273 308.6564 -88119.7286 -52709.3837 310.0531 -11896.9363 232.3501 456554.8713 -16.4381 -14.1353 LDB: ============= START OF LOAD BALANCING ============== 4223.8 LDB: ============== END OF LOAD BALANCING =============== 4223.8 SMD 180300 -9.83603 -11.7799 4.9099 0 0 -92.7474 PRESSURE: 180300 -11852.5 -300.292 253.698 -300.292 -12316.7 85.1093 247.856 94.1787 -13736.3 GPRESSURE: 180300 234.465 1.69155 327.52 -218.225 79.7568 52.371 247.001 142.534 -1727.78 PRESSAVG: 180300 695.464 -48.9841 159.44 -48.9841 569.202 -28.2789 153.296 -14.3637 -1208.65 GPRESSAVG: 180300 688.533 -54.9003 159.746 -48.0843 566.03 -24.1997 156.701 -18.4581 -1210.84 ENERGY: 180300 6385.7836 12304.1082 5095.9839 262.1095 -113349.1643 1106.7495 2.3560 0.0000 35375.3507 -52816.7230 309.9368 -88192.0736 -52631.4225 310.1079 -12635.1640 -471.1846 456337.4675 18.6732 14.5757 LDB: ============= START OF LOAD BALANCING ============== 4226.11 LDB: TIME 4226.11 LOAD: AVG 1.53817 MAX 1.5909 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25852 LDB: TIME 4226.11 LOAD: AVG 1.53817 MAX 1.5909 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25852 LDB: ============== END OF LOAD BALANCING =============== 4226.11 SMD 180400 -9.84294 -11.7639 5.00574 0 0 -99.4759 PRESSURE: 180400 -12227.3 -328.272 59.3449 -328.272 -11665.5 257.526 54.254 257.413 -13367.8 GPRESSURE: 180400 210.168 -245.25 227.494 -49.5729 538.658 246.228 33.1349 17.591 -934.587 PRESSAVG: 180400 539.051 -100.332 185.572 -100.332 614.645 -0.391186 178.043 3.27492 -1158.76 GPRESSAVG: 180400 542.629 -101.399 189.881 -100.356 614.523 -0.993625 173.301 -16.3119 -1160.35 ENERGY: 180400 6333.4796 12221.6942 5158.8288 251.1785 -113450.5171 1231.0008 0.9212 0.0000 35455.6831 -52797.7309 310.6406 -88253.4140 -52608.2547 310.7703 -12420.2073 -61.9206 456032.9328 -1.6887 -1.0645 SMD 180500 -10.2692 -12.1845 5.26257 0 0 -117.39 PRESSURE: 180500 -11992 97.2576 -174.89 97.2576 -11148.3 5.42655 -178.375 11.3842 -13355.4 GPRESSURE: 180500 461.68 86.3823 29.0213 9.22673 746.221 -57.8894 -96.1144 -172.584 -968.792 PRESSAVG: 180500 383.74 -51.2766 82.7826 -51.2766 773.329 44.3192 77.7513 44.3571 -1099.37 GPRESSAVG: 180500 393.394 -41.2456 81.859 -53.4004 772.879 40.5941 87.0661 53.0445 -1105.55 ENERGY: 180500 6379.4734 12180.4030 5118.3883 269.3996 -113321.6809 1168.8012 0.6080 0.0000 35412.8266 -52791.7807 310.2652 -88204.6073 -52605.8832 309.1850 -12165.2302 79.7029 456522.5163 19.2334 20.2418 SMD 180600 -10.8891 -12.8707 5.27708 0 0 -118.468 PRESSURE: 180600 -11982.2 -332.826 -253.686 -332.826 -11684.4 170.763 -261.271 170.682 -13117.2 GPRESSURE: 180600 360.703 -118.607 -13.5369 28.4247 370.905 119.506 -25.6142 143.448 -1108.9 PRESSAVG: 180600 378.611 -71.5513 -2.15249 -71.5513 795.538 -58.5655 -10.1254 -54.0037 -1183.36 GPRESSAVG: 180600 371.04 -62.2271 4.80165 -70.7578 796.781 -61.7082 -14.8437 -43.4382 -1192.29 ENERGY: 180600 6339.0346 12387.5479 5102.6617 247.2351 -113114.3589 1044.0033 1.0059 0.0000 35243.2612 -52749.6093 308.7795 -87992.8705 -52558.6081 308.9545 -12261.2787 -125.7639 456524.2354 -3.0711 -8.1555 SMD 180700 -11.065 -13.2131 5.25381 0 0 -116.92 PRESSURE: 180700 -11859.3 -162.984 -127.669 -162.984 -11179.5 77.7721 -130.561 70.7552 -13026.3 GPRESSURE: 180700 549.439 0.860595 -103.102 19.5118 905.328 -140.627 -65.9582 -231.685 -1178.34 PRESSAVG: 180700 513.871 10.0861 177.209 10.0861 698.862 -51.2024 171.329 -56.2176 -1097.88 GPRESSAVG: 180700 522.207 17.537 167.175 2.78199 693.645 -55.3708 168.362 -52.3779 -1089.23 ENERGY: 180700 6297.9481 12300.7452 5058.5780 254.7495 -113135.5005 1196.8882 0.6880 0.0000 35331.0687 -52694.8348 309.5489 -88025.9035 -52507.9539 309.4549 -12021.7009 92.1432 457261.0036 38.2841 42.2082 SMD 180800 -11.3742 -13.0581 5.6599 0 0 -145.204 PRESSURE: 180800 -11567.8 -68.6305 -172.765 -68.6305 -11066.8 111.188 -172.105 116.309 -12647 GPRESSURE: 180800 846.719 80.5108 61.2352 6.48855 1193.86 -53.4085 -46.8548 61.838 -753.836 PRESSAVG: 180800 569.526 20.0375 181.609 20.0375 581.296 81.8844 181.528 82.8092 -1234.75 GPRESSAVG: 180800 559.6 5.95461 183.682 25.5548 586.34 90.324 178.259 75.3591 -1235.23 ENERGY: 180800 6378.1635 12213.8302 5105.7660 228.8762 -113424.6022 1459.4227 0.1953 0.0000 35389.8256 -52648.5227 310.0636 -88038.3484 -52458.0422 309.9542 -11760.5423 428.9159 456677.7561 -27.9762 -29.7626 SMD 180900 -11.2615 -12.0682 5.64673 0 0 -144.358 PRESSURE: 180900 -11849 -112.349 349.782 -112.349 -11617.1 116.029 354.444 120.646 -13922.8 GPRESSURE: 180900 304.893 60.4011 412.87 5.4529 499.439 -52.5951 208.727 197.997 -1605.79 PRESSAVG: 180900 709.083 22.0809 169.718 22.0809 666.905 2.41024 171.513 6.91201 -1359.38 GPRESSAVG: 180900 714.528 15.6727 163.764 18.2507 666.164 8.502 170.283 2.34109 -1361.7 ENERGY: 180900 6350.9496 12249.7480 5075.8309 260.8402 -113206.6196 1159.9727 1.0274 0.0000 35356.5129 -52751.7378 309.7718 -88108.2507 -52566.2592 310.0944 -12462.9680 -267.1534 457364.6284 5.5350 6.3293 SMD 181000 -11.0997 -11.9884 5.56231 0 0 -138.562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 181000 -10853.8 -426.943 -78.7865 -426.943 -11355.6 447.2 -68.1052 451.438 -13202.4 GPRESSURE: 181000 1016.27 -198.741 11.896 -54.5202 572.735 30.8247 -106.688 155.258 -1286.68 PRESSAVG: 181000 671.055 -136.587 125.79 -136.587 632.463 15.0627 133.352 18.656 -1317.25 GPRESSAVG: 181000 664.542 -135.889 132.597 -130.031 632.759 10.3981 133.433 13.9031 -1308 TIMING: 181000 CPU: 4197.9, 0.0231268/step Wall: 4197.9, 0.0231268/step, 37.382 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 181000 6343.6737 12291.5695 5005.3920 244.4304 -113313.6238 1297.7421 2.5218 0.0000 35345.9570 -52782.3374 309.6793 -88128.2944 -52596.4361 309.9259 -11803.9275 100.7731 457192.0007 -4.5781 -3.5676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE AT STEP 181000 WRITING COORDINATES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART VELOCITIES SMD 181100 -10.6027 -12.7146 5.6915 0 0 -147.608 PRESSURE: 181100 -11734.3 80.9641 405.439 80.9641 -11505.8 358.753 407.061 364.369 -13769.1 GPRESSURE: 181100 381.551 94.9734 395.266 91.3804 346.982 91.5999 168.649 132.847 -1595.99 PRESSAVG: 181100 625.338 -96.6369 97.7595 -96.6369 662.519 92.3067 101.657 98.3783 -1271.94 GPRESSAVG: 181100 628.436 -99.7848 95.9706 -97.1074 656.499 93.2679 109.666 106.012 -1279.5 ENERGY: 181100 6358.0034 12331.1656 5096.4953 250.5417 -113145.4051 1009.7267 1.2841 0.0000 35290.9782 -52807.2102 309.1976 -88098.1884 -52618.1784 309.7060 -12336.4171 -289.1518 456873.5006 5.3057 1.8105 SMD 181200 -10.4261 -13.2736 5.7118 0 0 -149.088 PRESSURE: 181200 -10893.5 231.649 301.355 231.649 -11195.7 -155.459 298.875 -147.134 -13369.4 GPRESSURE: 181200 1133.76 108.679 295.084 -57.0269 598.263 -191.033 -68.3621 -34.9767 -1198.3 PRESSAVG: 181200 508.361 79.6332 133.16 79.6332 695.823 3.6221 133.003 9.67145 -1175.66 GPRESSAVG: 181200 509.951 80.6391 134.31 63.307 702.13 9.2316 122.689 4.84117 -1175.11 ENERGY: 181200 6391.4689 12209.5133 5120.1971 246.3145 -113248.2917 1105.4463 0.4615 0.0000 35271.6901 -52903.2001 309.0286 -88174.8902 -52717.4441 309.3481 -11819.5262 177.9046 455701.4990 9.5088 12.3240 SMD 181300 -10.7175 -13.1373 5.25597 0 0 -117.487 PRESSURE: 181300 -11517.6 101.923 297.128 101.923 -10986 134.043 301.062 136.352 -13167.6 GPRESSURE: 181300 812.359 -58.7008 167.852 -2.50038 825.764 34.469 328.323 317.185 -1079.83 PRESSAVG: 181300 569.098 15.6336 110.054 15.6336 750.989 65.7618 111.994 70.785 -1317.48 GPRESSAVG: 181300 568.308 19.7473 110.384 19.9463 751.914 53.6524 117.163 81.95 -1318.18 ENERGY: 181300 6338.4214 12209.4546 5115.4912 259.4943 -113308.9647 1202.0802 1.6465 0.0000 35325.8117 -52856.5646 309.5028 -88182.3763 -52672.6243 309.4635 -11890.4086 186.0981 454908.5197 0.8705 0.6793 SMD 181400 -11.1077 -12.7556 5.6671 0 0 -146.121 PRESSURE: 181400 -12063 322.94 140.268 322.94 -10816.2 79.8678 150.256 88.0172 -13172.1 GPRESSURE: 181400 513.011 215.763 37.4006 309.481 1304.81 135.913 9.60737 39.6551 -772.207 PRESSAVG: 181400 376.772 36.5533 172.135 36.5533 738.12 -31.8826 180.967 -25.1414 -1203.09 GPRESSAVG: 181400 380.17 43.0081 168.039 35.2227 732.477 -24.3023 182.339 -34.6744 -1196.85 ENERGY: 181400 6340.7517 12338.2082 5057.9683 252.7256 -113234.4086 1164.0667 2.3196 0.0000 35170.0085 -52908.3598 308.1377 -88078.3683 -52718.2030 309.9093 -12017.0702 348.5395 454511.2177 -29.3986 -28.0675 SMD 181500 -10.9242 -12.9225 5.10171 0 0 -106.908 PRESSURE: 181500 -12411.8 -174.934 317.082 -174.934 -11835.8 -11.6877 312.974 -2.42299 -13791.7 GPRESSURE: 181500 -110.715 -230.534 214.726 -25.9365 215.492 49.9969 300.998 -18.7104 -1617.11 PRESSAVG: 181500 472 -71.9797 155.56 -71.9797 817.709 -86.9422 154.78 -77.9206 -1232.13 GPRESSAVG: 181500 465.752 -76.3857 156.079 -70.8908 814.056 -84.8316 157.4 -75.5344 -1228.53 ENERGY: 181500 6505.0745 12318.4020 5072.5353 242.8680 -113243.6031 918.2645 1.9073 0.0000 35338.8770 -52845.6744 309.6173 -88184.5514 -52665.4459 310.1020 -12679.7414 -504.1122 454727.7942 19.1940 17.0941 SMD 181600 -11.2039 -12.6329 5.22081 0 0 -115.253 PRESSURE: 181600 -11268.7 -138.848 545.069 -138.848 -11059.4 -355.491 553.76 -337.499 -13221 GPRESSURE: 181600 970.572 -31.2395 497.716 -221.278 760.274 -274.4 303.769 -218.166 -968.26 PRESSAVG: 181600 501.114 -105.921 206.671 -105.921 743.03 -25.3658 208.042 -10.4431 -1242.52 GPRESSAVG: 181600 496.933 -106.716 211.804 -113.368 749.573 -23.5437 207.632 -10.1332 -1244.28 ENERGY: 181600 6358.9551 12246.3453 5115.0785 236.9182 -113132.0506 1046.2118 2.1579 0.0000 35246.6577 -52879.7261 308.8093 -88126.3838 -52699.1002 310.1462 -11849.7231 254.1953 453790.9178 0.5417 0.7418 SMD 181700 -11.3167 -12.8832 5.18418 0 0 -112.777 PRESSURE: 181700 -11396.1 41.7599 499.017 41.7599 -11432.7 11.5251 511.746 23.92 -13291.1 GPRESSURE: 181700 720.562 -144.848 279.592 -284.766 612.142 10.3111 336.965 44.9656 -962.535 PRESSAVG: 181700 637.258 -62.2407 188.796 -62.2407 593.962 -28.9657 201.513 -14.1555 -1289.21 GPRESSAVG: 181700 646.321 -69.4564 182.95 -46.4391 590.878 -27.3046 205.245 -13.7983 -1285.37 ENERGY: 181700 6389.3007 12276.9206 5041.2027 270.6960 -113441.0282 1134.4615 1.4504 0.0000 35450.8798 -52876.1165 310.5986 -88326.9963 -52687.5953 309.7628 -12039.9643 123.3895 453490.8582 -19.3311 -16.0558 SMD 181800 -11.26 -12.7636 5.24689 0 0 -117.204 PRESSURE: 181800 -12198.6 -31.6436 418.505 -31.6436 -11396.8 -311.405 426.668 -297.353 -13743.2 GPRESSURE: 181800 46.8223 -133.599 217.851 -39.3908 385.905 -272.173 87.7081 -218.232 -1564.5 PRESSAVG: 181800 667.788 -50.6349 257.547 -50.6349 714.786 -135.464 264.916 -123.807 -1378.61 GPRESSAVG: 181800 670.612 -54.6245 264.902 -47.0876 713.097 -140.469 263.357 -120.21 -1386.21 ENERGY: 181800 6278.2179 12234.8606 5076.8192 242.8865 -113146.8426 964.8996 1.1793 0.0000 35493.2533 -52854.7261 310.9698 -88347.9794 -52659.7897 310.1012 -12446.2170 -377.2562 453884.8286 1.3212 -0.8327 SMD 181900 -11.413 -12.7451 5.46974 0 0 -132.756 PRESSURE: 181900 -11315.9 176.737 530.443 176.737 -11820.8 -88.4414 539.075 -75.9739 -13682.5 GPRESSURE: 181900 1043.54 145.839 254.409 13.1306 493.383 -22.8579 313.81 -2.34913 -1337.52 PRESSAVG: 181900 660.515 -69.4119 235.746 -69.4119 627.842 -144.729 245.562 -131.436 -1296.68 GPRESSAVG: 181900 663.262 -58.7222 241.507 -71.3886 634.329 -143.892 238.113 -135.29 -1298.12 ENERGY: 181900 6451.7924 12312.6389 5022.5191 222.9196 -113144.9657 820.8015 1.1023 0.0000 35428.6593 -52884.5327 310.4039 -88313.1920 -52695.5545 310.2083 -12273.0602 66.4673 454763.1649 -2.7741 -0.1764 SMD 182000 -10.9826 -12.483 5.17972 0 0 -112.676 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 182000 -11954.8 -80 14.1949 -80 -12103.6 -267.58 19.8014 -252.024 -14015.1 GPRESSURE: 182000 353.461 25.3816 57.7006 48.171 325.019 -229.321 68.1166 -31.0202 -1750.75 PRESSAVG: 182000 633.524 -70.3586 194.151 -70.3586 605.028 -71.9514 199.992 -60.1371 -1293.51 GPRESSAVG: 182000 633.559 -70.0296 190.108 -73.8838 606.507 -70.9875 213.559 -57.2033 -1295.19 TIMING: 182000 CPU: 4221.01, 0.0231088/step Wall: 4221.01, 0.0231088/step, 37.3465 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 182000 6410.9186 12380.9344 5062.2567 245.5045 -113256.9934 1146.1069 1.4812 0.0000 35185.4130 -52824.3782 308.2727 -88009.7911 -52632.4508 310.6099 -12691.1650 -357.4247 455558.4032 -18.3178 -18.3755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE AT STEP 182000 WRITING COORDINATES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART VELOCITIES SMD 182100 -10.6326 -12.1168 4.95371 0 0 -97.0422 PRESSURE: 182100 -12349.2 -424.023 501.532 -424.023 -11272.9 199.808 497.304 204.208 -13609 GPRESSURE: 182100 55.063 -180.882 505.247 -246.274 1006.62 -45.6285 486.193 86.5233 -1252.17 PRESSAVG: 182100 538.113 -78.9935 294.85 -78.9935 634.871 -62.083 293.168 -52.8265 -1143.02 GPRESSAVG: 182100 535.171 -82.2277 293.422 -87.5223 625.415 -63.539 278.378 -45.7698 -1141.73 ENERGY: 182100 6347.5637 12269.4213 5049.7270 247.1598 -113329.9731 1203.9453 0.9375 0.0000 35421.5833 -52789.6351 310.3419 -88211.2185 -52604.4812 309.8065 -12410.3515 -63.4948 454378.5301 9.9884 6.2856 SMD 182200 -11.0731 -12.1267 5.14879 0 0 -110.665 PRESSURE: 182200 -11581.8 -314.061 211.398 -314.061 -11663.6 292.093 215.987 296.041 -13746.5 GPRESSURE: 182200 666.974 78.0008 260.291 -153.691 428.584 207.372 149.398 98.749 -1200.93 PRESSAVG: 182200 520.79 -33.0981 230.428 -33.0981 708.495 48.4849 231.563 55.7698 -1257.81 GPRESSAVG: 182200 512.318 -25.0802 228.781 -19.709 705.086 50.8305 232.432 53.2029 -1256.76 ENERGY: 182200 6472.0132 12222.9828 5104.3195 257.5040 -113266.7291 1135.5744 0.4891 0.0000 35251.1102 -52822.7359 308.8483 -88073.8461 -52639.0595 309.9688 -12330.6450 -35.1243 454564.5284 -9.5066 -13.1172 SMD 182300 -11.5675 -12.2037 5.67313 0 0 -147.165 PRESSURE: 182300 -11420 -176.811 294.347 -176.811 -11391.8 73.4399 301.096 78.8735 -12498.6 GPRESSURE: 182300 895.716 -51.3938 280.003 53.9082 769.074 -213.885 212.665 4.82076 -427.653 PRESSAVG: 182300 488.011 -55.774 175.288 -55.774 709.051 13.1641 179.322 15.3045 -1255.16 GPRESSAVG: 182300 494.748 -62.3915 170.627 -61.4991 714.004 14.3831 175.149 7.2723 -1259.44 ENERGY: 182300 6297.5745 12288.8046 5015.3073 246.8152 -113538.1159 1322.9474 0.7508 0.0000 35465.2295 -52900.6865 310.7243 -88365.9161 -52711.0395 309.6850 -11770.1238 412.3790 453774.5080 -19.3675 -16.8962 SMD 182400 -11.4376 -12.3487 5.85897 0 0 -160.147 PRESSURE: 182400 -12169.7 -96.8244 417.82 -96.8244 -11595.3 -63.5196 422.248 -55.6758 -13642.5 GPRESSURE: 182400 232.302 -58.3419 301.13 -156.217 491.657 -240.837 307.21 9.14 -1563.72 PRESSAVG: 182400 452.358 -86.773 188.528 -86.773 733.9 27.0163 193.362 33.9351 -1231.23 GPRESSAVG: 182400 455.937 -86.7478 182.037 -88.9989 736.162 31.7427 199.574 43.6008 -1230.65 ENERGY: 182400 6335.9326 12301.9753 5083.3805 245.5088 -113017.1648 848.1836 0.7569 0.0000 35298.3587 -52903.0684 309.2623 -88201.4270 -52713.4062 310.4017 -12469.1698 -279.9221 455450.8820 -14.9916 -12.8491 SMD 182500 -10.7832 -12.1005 5.21959 0 0 -115.793 PRESSURE: 182500 -11588.4 -405.988 353.397 -405.988 -11406.8 20.1763 355.284 32.9599 -13555.3 GPRESSURE: 182500 668.671 -280.84 259.645 -244.31 570.746 -63.7127 88.384 110.35 -1407.31 PRESSAVG: 182500 510.368 -33.7594 120.82 -33.7594 677.633 -90.9951 122.308 -79.9878 -1210.61 GPRESSAVG: 182500 503.527 -28.2221 128.732 -42.8802 673.272 -91.2996 128.645 -81.6107 -1206.33 ENERGY: 182500 6469.6507 12266.9730 5032.5982 260.3297 -113390.3317 1101.8251 0.5778 0.0000 35382.6950 -52875.6823 310.0012 -88258.3772 -52687.3896 310.1578 -12183.4774 -55.9634 454072.8744 -7.5370 -9.8445 SMD 182600 -10.8849 -12.4995 4.99531 0 0 -100.28 PRESSURE: 182600 -11970.8 175.519 231.386 175.519 -11920.9 135.918 232.115 142.133 -13590.5 GPRESSURE: 182600 -38.5373 88.7786 263.644 129.534 43.8455 15.6497 174.148 44.9368 -1195.43 PRESSAVG: 182600 511.293 60.4103 139.658 60.4103 745.164 84.7848 142.619 92.6659 -1131.98 GPRESSAVG: 182600 505.909 58.1718 145.838 70.4194 743.78 68.2171 137.863 97.1445 -1122.65 ENERGY: 182600 6497.2843 12301.4304 5082.2996 247.7741 -112882.7406 822.3999 0.5832 0.0000 35101.3488 -52829.6204 307.5362 -87930.9692 -52645.4512 309.7760 -12494.0591 -396.7087 454750.3459 41.4925 42.3453 SMD 182700 -11.2069 -12.6509 5.54795 0 0 -138.746 PRESSURE: 182700 -11073.7 -99.1865 -96.9775 -99.1865 -11344.9 -96.6792 -96.835 -96.1876 -13174.5 GPRESSURE: 182700 1414.46 49.1039 -43.7204 10.6332 862.071 -272.476 10.5388 -125.593 -785.701 PRESSAVG: 182700 648.471 -8.64553 14.4059 -8.64553 598.521 132.985 14.9459 138.933 -1351.71 GPRESSAVG: 182700 653.078 -10.4413 13.8182 -10.904 606.85 139.315 7.01627 132.909 -1358.38 ENERGY: 182700 6446.5097 12271.5250 5071.9406 255.3297 -113537.3420 1278.4027 0.4173 0.0000 35337.2149 -52876.0020 309.6027 -88213.2169 -52692.3670 310.5600 -11864.3851 496.9446 452460.3753 -34.9043 -32.8179 SMD 182800 -10.7074 -12.4314 5.49368 0 0 -135.045 PRESSURE: 182800 -11782.3 -120.856 238.857 -120.856 -11264.8 -30.9797 241.714 -21.4405 -13769.6 GPRESSURE: 182800 438.875 59.6602 264.658 156.592 804.124 -5.77993 278.858 67.2746 -1328.28 PRESSAVG: 182800 625.592 -49.0936 141.902 -49.0936 670.245 -1.34427 144.093 2.4488 -1281.55 GPRESSAVG: 182800 633.135 -50.5058 142.382 -44.0855 659.418 4.83183 143.001 7.26438 -1283.73 ENERGY: 182800 6387.4483 12396.8268 5110.2611 252.5086 -113289.6541 1092.2239 0.4447 0.0000 35137.3595 -52912.5813 307.8517 -88049.9408 -52726.8990 310.7018 -12272.2094 -28.4252 453795.8186 4.7613 2.9417 SMD 182900 -9.99737 -12.1824 5.76304 0 0 -153.83 PRESSURE: 182900 -12108.4 130.787 171.111 130.787 -11772.4 408.432 172.196 423.778 -14403.2 GPRESSURE: 182900 -6.54824 100.382 283.05 39.7322 167.035 355.47 147.018 194.498 -1970.72 PRESSAVG: 182900 673.824 2.76504 64.2152 2.76504 641.145 6.72871 64.4739 18.4816 -1310.87 GPRESSAVG: 182900 663.75 2.87282 65.6609 4.84314 656.339 9.09204 72.0845 12.9418 -1317.17 ENERGY: 182900 6375.2552 12273.6984 5085.2754 242.9959 -113216.1961 877.3736 0.9156 0.0000 35388.6486 -52972.0334 310.0533 -88360.6820 -52784.1603 310.2567 -12761.3741 -603.4099 454651.2681 1.3652 0.9722 SMD 183000 -9.66794 -11.9887 5.74317 0 0 -152.518 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 183000 -11939.5 -81.2855 438.923 -81.2855 -11092.2 216.321 445.069 241.203 -13195.4 GPRESSURE: 183000 415.018 72.6708 171.396 -4.40018 967.987 84.4779 304.02 238.314 -911.104 PRESSAVG: 183000 643.434 -58.8444 116.646 -58.8444 700.374 31.8304 120.415 55.3178 -1275.94 GPRESSAVG: 183000 646.869 -59.847 119.278 -66.2387 699.416 29.1349 124.982 63.6005 -1272.9 TIMING: 183000 CPU: 4244.15, 0.0231401/step Wall: 4244.15, 0.0231401/step, 37.3906 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 183000 6456.5209 12165.0727 5048.7990 269.7903 -113570.9979 1182.3393 1.7686 0.0000 35428.9220 -53017.7851 310.4062 -88446.7071 -52827.6126 309.8613 -12075.7080 157.3005 453962.0635 22.6231 24.4629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE AT STEP 183000 WRITING COORDINATES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART VELOCITIES SMD 183100 -9.8319 -12.312 5.88522 0 0 -162.457 PRESSURE: 183100 -11782.1 17.2172 285.135 17.2172 -11325.9 -126.116 292.516 -98.9104 -13158.3 GPRESSURE: 183100 521.595 -12.8236 84.1801 -95.621 771.437 -61.6714 -60.5108 -122.264 -1113.27 PRESSAVG: 183100 565.762 -115.294 85.2894 -115.294 680.884 43.5892 94.9376 69.2793 -1234.39 GPRESSAVG: 183100 568.716 -116 76.5256 -94.759 668.851 39.2128 80.5167 63.6099 -1227.24 ENERGY: 183100 6457.5502 12289.0038 5053.8273 243.1549 -113289.0401 1146.8091 2.6167 0.0000 35152.5458 -52943.5322 307.9847 -88096.0781 -52758.4314 309.9324 -12088.7372 59.9206 454253.8392 4.0865 3.4428 SMD 183200 -10.1983 -12.6115 6.26442 0 0 -188.873 PRESSURE: 183200 -11767.4 -53.2209 -125.211 -53.2209 -11454.9 -64.1391 -122.477 -35.4916 -13225.5 GPRESSURE: 183200 543.032 -101.399 35.2407 -4.76598 637.341 -102.43 -83.6071 -153.238 -1282.25 PRESSAVG: 183200 480.558 -92.8345 129.61 -92.8345 646.955 4.905 135.237 30.4438 -1251.73 GPRESSAVG: 183200 482.782 -87.8422 133.283 -99.4424 650.2 9.43115 146.615 27.0837 -1257.23 ENERGY: 183200 6454.7177 12360.7710 5055.9434 235.9186 -113476.4218 1201.8065 2.1138 0.0000 35280.9201 -52884.2307 309.1095 -88165.1508 -52704.6504 309.3794 -12149.2862 -33.9585 454612.4593 -41.4047 -41.4158 SMD 183300 -10.6653 -12.5481 5.92667 0 0 -165.476 PRESSURE: 183300 -11514.1 -101.725 190.431 -101.725 -11071.1 -93.5714 187.343 -68.8905 -13789.8 GPRESSURE: 183300 729.662 -151.799 129.245 -115.873 1076.78 -72.3717 74.8349 -224.895 -1495.26 PRESSAVG: 183300 570.136 -115.485 115.299 -115.485 741.252 -93.2358 113.475 -69.1191 -1301.51 GPRESSAVG: 183300 559.415 -115.649 119.049 -126.807 748.392 -91.6543 116.035 -67.7809 -1295.98 ENERGY: 183300 6377.8685 12321.4428 5116.1048 251.8879 -113455.5670 1385.8924 2.6893 0.0000 35089.1720 -52910.5093 307.4295 -87999.6813 -52722.2831 310.2537 -12125.0341 103.7275 455040.3725 3.2918 3.9422 SMD 183400 -10.774 -12.3539 5.59626 0 0 -142.589 PRESSURE: 183400 -11271.9 -403.777 256.009 -403.777 -11439.1 -281.668 262.336 -263.422 -13794.5 GPRESSURE: 183400 1060.92 39.8692 206.488 -148.991 760.493 -290.517 49.5598 -200.807 -1288.5 PRESSAVG: 183400 494.587 -136.461 132.52 -136.461 702.633 -62.5274 132.57 -38.3812 -1240.36 GPRESSAVG: 183400 495.696 -137.81 127.003 -124.536 701.581 -61.1935 130.799 -37.7991 -1238.84 ENERGY: 183400 6415.7330 12266.7748 5059.4231 244.7131 -113683.3245 1332.7318 1.3982 0.0000 35420.2557 -52942.2948 310.3303 -88362.5505 -52761.0429 310.0669 -12168.5049 177.6372 454925.6800 -14.3785 -13.8552 SMD 183500 -10.4174 -12.5105 5.62445 0 0 -144.617 PRESSURE: 183500 -11321.5 -303.881 294.285 -303.881 -11619.1 -108.815 302.575 -100.204 -13350 GPRESSURE: 183500 1008.67 -88.622 205.405 -144.818 702.263 51.6585 153.357 -166.266 -923.467 PRESSAVG: 183500 478.921 -164.687 166.223 -164.687 654.047 -43.1656 173.858 -28.6474 -1185.07 GPRESSAVG: 183500 487.029 -160.993 166.873 -169.585 647.238 -46.0177 172.031 -32.4963 -1186.98 ENERGY: 183500 6412.8529 12373.5724 5010.9007 231.6095 -113258.2457 1096.5672 0.9061 0.0000 35142.8083 -52989.0286 307.8994 -88131.8369 -52808.5038 309.7747 -12096.8607 262.4886 454705.3919 -17.3666 -17.5718 SMD 183600 -10.5026 -12.2972 5.17722 0 0 -113.614 PRESSURE: 183600 -12146.6 -194.968 225.751 -194.968 -11462.2 -411.283 237.028 -413.336 -14558.2 GPRESSURE: 183600 213.616 -13.3465 173.406 86.051 604.599 -216.486 -21.8996 -277.99 -2046.32 PRESSAVG: 183600 579.816 -171.962 55.6236 -171.962 597.886 -75.6099 62.5097 -70.8115 -1144.46 GPRESSAVG: 183600 573.326 -166.463 52.4688 -175.99 602.834 -78.7987 60.1677 -66.904 -1155.58 ENERGY: 183600 6450.4542 12233.9999 5071.5291 257.6808 -113430.6290 1191.1684 1.2447 0.0000 35204.2589 -53020.2931 308.4378 -88224.5519 -52835.1241 310.1222 -12722.3652 -409.3677 455333.8396 11.0807 6.8615 SMD 183700 -10.8431 -12.1282 5.28288 0 0 -121.024 PRESSURE: 183700 -11429.6 -662.18 108.518 -662.18 -11537 -205.859 113.94 -201.717 -12818 GPRESSURE: 183700 1008.8 -344.877 27.1665 -362.961 506.652 -263.647 -108.892 -241.558 -690.325 PRESSAVG: 183700 555.543 -119.673 144.256 -119.673 632.965 -126.515 152.751 -125.291 -1257.55 GPRESSAVG: 183700 557.061 -133.502 147.179 -126.604 629.446 -119.222 152.548 -119.532 -1250.91 ENERGY: 183700 6471.5659 12198.8383 5058.0855 248.0134 -113613.5371 1288.0794 1.4833 0.0000 35278.7631 -53068.7084 309.0906 -88347.4715 -52883.2144 309.3537 -11928.2121 275.0437 455584.9671 -23.0152 -21.4682 SMD 183800 -10.326 -11.9889 5.50412 0 0 -136.465 PRESSURE: 183800 -11481 -235.474 409.733 -235.474 -11367 162.831 420.808 175.231 -13680.9 GPRESSURE: 183800 589.674 -170.12 347.591 -99.1948 686.534 99.9116 101.687 -11.6781 -1646.81 PRESSAVG: 183800 533.732 -143.147 98.9453 -143.147 684.287 -102.339 105.069 -92.6171 -1226.39 GPRESSAVG: 183800 535.284 -140.572 89.8124 -132.855 683.99 -106.108 103.982 -102.044 -1229.02 ENERGY: 183800 6475.8372 12093.9744 5095.6763 259.0912 -113435.2994 1218.1114 2.5089 0.0000 35173.5559 -53116.5442 308.1688 -88290.1001 -52938.0693 308.6899 -12176.2894 -123.5338 454780.5495 -2.7905 -3.2479 SMD 183900 -9.84374 -11.9116 5.30128 0 0 -122.442 PRESSURE: 183900 -11972.7 330.747 -49.2034 330.747 -11496.3 -298.544 -29.3515 -287.351 -13276.7 GPRESSURE: 183900 541.286 300.451 -161.465 253.537 534.552 -209.077 -226.444 -235.5 -1156.83 PRESSAVG: 183900 506.752 -14.666 56.6012 -14.666 617.796 -71.1496 72.898 -56.1084 -1226.48 GPRESSAVG: 183900 504.824 -9.79987 59.9279 -10.5401 620.549 -58.1741 79.0284 -59.7854 -1217.39 ENERGY: 183900 6406.0649 12161.1268 5090.5294 228.2699 -113689.0065 1216.7791 3.4413 0.0000 35284.3214 -53298.4736 309.1393 -88582.7951 -53115.5882 309.1160 -12248.5306 -26.9991 454712.3254 -33.9774 -30.6723 SMD 184000 -9.76838 -12.3453 4.93627 0 0 -97.1504 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 184000 -12084 -187.663 140.599 -187.663 -11334.1 -434.939 153.7 -420.655 -13754.8 GPRESSURE: 184000 466.904 -55.5334 165.174 -349.767 610.088 -165.78 -18.893 -146.589 -1452.74 PRESSAVG: 184000 522.365 47.2443 55.0036 47.2443 690.964 -37.1301 70.7533 -24.2782 -1175.53 GPRESSAVG: 184000 520.716 47.2853 67.9895 39.4263 690.007 -47.3963 66.7208 -10.7577 -1176.82 TIMING: 184000 CPU: 4267.3, 0.0231431/step Wall: 4267.3, 0.0231431/step, 37.389 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 184000 6426.3106 12260.6507 4993.9477 250.1954 -113671.2183 1283.8443 3.5351 0.0000 35198.2137 -53254.5210 308.3849 -88452.7347 -53066.0922 308.6415 -12390.9632 -125.2509 455970.2565 12.6006 11.3005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE AT STEP 184000 WRITING COORDINATES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART VELOCITIES SMD 184100 -10.1191 -11.9694 5.3435 0 0 -125.514 PRESSURE: 184100 -12160.6 59.6494 448.276 59.6494 -11578.8 170.161 456.136 177.089 -13071.8 GPRESSURE: 184100 88.3587 159.724 258.817 110.384 483.477 16.5626 86.5933 88.7441 -998.688 PRESSAVG: 184100 486.503 -58.8223 55.7122 -58.8223 601.617 -68.2723 63.515 -57.0584 -1177.97 GPRESSAVG: 184100 490.386 -71.8636 43.8514 -52.4702 613.051 -71.0351 64.5427 -68.7 -1185.21 ENERGY: 184100 6413.7009 12195.4934 5035.3036 238.6655 -113676.0141 1360.2790 3.9837 0.0000 35131.2555 -53297.3325 307.7982 -88428.5880 -53113.8287 309.1044 -12270.3778 -142.2839 456817.7766 -29.9514 -27.2569 SMD 184200 -10.5692 -12.0145 5.67001 0 0 -148.269 PRESSURE: 184200 -12261 165.819 -30.9783 165.819 -11904.4 321.397 -26.3434 326.123 -13436.7 GPRESSURE: 184200 160.007 86.8604 -126.799 268.613 630.288 42.3234 -50.7701 18.0725 -1327.38 PRESSAVG: 184200 504.441 -67.7596 24.0244 -67.7596 578.64 -40.4235 28.8481 -34.4944 -1050.88 GPRESSAVG: 184200 509.823 -58.6639 31.6052 -70.989 570.761 -41.5415 40.0214 -44.069 -1043.64 ENERGY: 184200 6422.9180 12204.0290 5074.7588 248.1319 -113441.0219 1279.9428 1.9987 0.0000 34914.6966 -53294.5461 305.9009 -88209.2427 -53110.7270 308.4223 -12534.0231 -179.0295 456510.6011 10.7347 12.3160 LDB: ============= START OF LOAD BALANCING ============== 4316.36 LDB: ============== END OF LOAD BALANCING =============== 4316.36 SMD 184300 -10.072 -12.4259 6.11067 0 0 -178.955 PRESSURE: 184300 -11615.5 238.803 97.7758 238.803 -12001.4 204.658 103.218 206.449 -12953.5 GPRESSURE: 184300 604.367 148.241 0.677274 152.806 642.456 93.4532 47.479 -42.9817 -797.506 PRESSAVG: 184300 625.411 21.3024 67.578 21.3024 569.364 -96.3151 74.3202 -96.0942 -1150.58 GPRESSAVG: 184300 608.062 25.8593 63.2178 22.409 579.766 -99.8509 75.7732 -81.4923 -1153.32 ENERGY: 184300 6463.8153 12230.8791 5058.8199 240.1950 -113703.0143 1404.7179 1.7205 0.0000 35151.2838 -53151.5828 307.9737 -88302.8666 -52970.1893 308.2123 -12190.1363 149.7723 455624.2820 14.7331 11.5043 LDB: ============= START OF LOAD BALANCING ============== 4318.67 LDB: TIME 4318.67 LOAD: AVG 1.53835 MAX 1.60087 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25465 LDB: TIME 4318.67 LOAD: AVG 1.53835 MAX 1.60087 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25465 LDB: ============== END OF LOAD BALANCING =============== 4318.67 SMD 184400 -10.1616 -12.9523 5.43383 0 0 -131.998 PRESSURE: 184400 -11594.4 90.1984 195.744 90.1984 -11747.5 32.4491 201.094 46.8275 -13644.5 GPRESSURE: 184400 620.409 18.231 159.7 -1.24002 557.05 17.5986 119.947 -147.802 -1336.46 PRESSAVG: 184400 478.142 1.80803 -17.2423 1.80803 649.051 23.3246 -8.28655 31.1385 -1139.61 GPRESSAVG: 184400 488.726 3.02279 -6.13573 -3.36695 636.702 29.1583 -22.3044 45.636 -1141.73 ENERGY: 184400 6317.8787 12107.3264 5066.9904 242.8900 -113807.9116 1467.1545 1.3454 0.0000 35393.3790 -53210.9472 310.0948 -88604.3263 -53025.0720 308.9916 -12328.8135 -52.9995 455940.8911 -4.1403 -5.4338 SMD 184500 -11.0368 -12.7114 5.20805 0 0 -116.381 PRESSURE: 184500 -11943.4 383.161 89.9798 383.161 -11921.5 -6.01549 100.225 19.05 -13803.1 GPRESSURE: 184500 467.129 242.984 156.92 185.99 300.132 7.17601 -13.5292 -122.582 -1680.09 PRESSAVG: 184500 634.739 27.2084 93.3294 27.2084 630.512 -57.3524 99.7052 -36.2163 -1200.71 GPRESSAVG: 184500 633.871 22.4843 72.3466 29.1099 619.999 -50.4653 108.879 -45.1896 -1197.83 ENERGY: 184500 6431.4121 12175.1635 5060.2695 226.1191 -113658.7200 1316.8471 2.2907 0.0000 35144.9783 -53301.6396 307.9184 -88446.6180 -53120.3063 308.6698 -12555.9806 -304.2764 455528.5173 21.5144 18.6791 SMD 184600 -11.3302 -12.6217 5.46043 0 0 -133.986 PRESSURE: 184600 -11682.8 -99.2445 103.555 -99.2445 -11748.5 -110.531 107.724 -90.0013 -13374.3 GPRESSURE: 184600 483.598 19.7167 45.1463 -71.7243 307.296 -56.1012 -123.371 -4.63211 -1467.37 PRESSAVG: 184600 438.811 -94.1455 26.4452 -94.1455 733.237 -114.333 32.6273 -93.0868 -1211.79 GPRESSAVG: 184600 433.504 -100.208 40.476 -91.8866 740.737 -120.557 19.7905 -87.6618 -1209.13 ENERGY: 184600 6484.5906 12239.3298 5019.8651 247.1134 -113398.8094 1046.1871 1.7857 0.0000 35081.1158 -53278.8219 307.3589 -88359.9377 -53096.5982 309.1472 -12268.5346 -225.4932 455413.0408 -13.2470 -11.6311 SMD 184700 -10.9847 -12.4734 5.18341 0 0 -114.808 PRESSURE: 184700 -12203.9 -270.373 188.736 -270.373 -11548.6 -460.906 190.694 -427.24 -13506 GPRESSURE: 184700 180.491 -235.044 239.6 -189.467 493.89 -466.56 98.1034 -86.1674 -1306.61 PRESSAVG: 184700 366.329 -99.4328 113.749 -99.4328 671.686 -67.7883 116.049 -39.8527 -1081.63 GPRESSAVG: 184700 368.764 -99.3453 112.96 -108.223 677.263 -70.828 126.208 -52.3387 -1080.39 ENERGY: 184700 6313.6736 12196.4340 5086.3573 257.7035 -113675.5178 1189.5214 2.8807 0.0000 35298.6498 -53330.2976 309.2648 -88628.9473 -53136.2466 308.9850 -12419.4869 -210.7428 453618.1721 -14.5397 -11.4544 SMD 184800 -10.3175 -12.5995 5.65969 0 0 -147.969 PRESSURE: 184800 -11476.1 -229.769 409.016 -229.769 -11375.7 -355.755 417.453 -336.58 -13445.9 GPRESSURE: 184800 838.558 -201.568 490.417 -196.831 818.815 -213.328 154.735 -267.654 -1264.33 PRESSAVG: 184800 430.318 -189.458 82.8136 -189.458 661.231 -173.898 87.5028 -145.165 -1116.36 GPRESSAVG: 184800 436.526 -184.179 83.339 -173.894 665.185 -170.82 86.5417 -141.43 -1115.87 ENERGY: 184800 6325.7602 12238.7734 5067.7756 238.8956 -113554.9698 1242.7826 1.9000 0.0000 35178.4161 -53260.6663 308.2114 -88439.0824 -53075.7429 308.4010 -12099.2318 131.0147 454320.6493 -8.2697 -4.7187 SMD 184900 -10.0288 -12.0532 5.75601 0 0 -154.73 PRESSURE: 184900 -12396.6 -473.683 -303.187 -473.683 -12046.7 -283.811 -287.563 -278.144 -13486.2 GPRESSURE: 184900 205.135 -351.489 -181.642 -240.453 433.773 5.56621 -313.811 -170.907 -999.272 PRESSAVG: 184900 522.789 -173.855 39.3882 -173.855 655.714 -117.199 51.2395 -106.18 -1091.03 GPRESSAVG: 184900 533.019 -168.149 38.7883 -181.627 651.79 -117.407 45.6181 -100.535 -1087.78 ENERGY: 184900 6435.7068 12213.1093 4995.0859 220.2753 -114004.7902 1579.0065 1.2361 0.0000 35285.5169 -53274.8533 309.1498 -88560.3702 -53085.4910 309.1679 -12643.1848 -120.1216 454367.4034 29.1562 32.3429 SMD 185000 -9.73577 -12.1274 5.49219 0 0 -136.47 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 185000 -12171.5 -497.333 -49.5874 -497.333 -11835.7 156.099 -41.1574 165.06 -13251.9 GPRESSURE: 185000 661.269 -314.255 83.0323 -207.746 608.026 5.54866 -29.2201 -70.8395 -891.66 PRESSAVG: 185000 471.107 -291.69 21.6113 -291.69 578.223 -165.728 32.6265 -160.322 -1059.8 GPRESSAVG: 185000 463.133 -288.16 24.1368 -287.776 578.715 -156.394 36.0045 -171.151 -1064.65 TIMING: 185000 CPU: 4290.56, 0.0232612/step Wall: 4290.56, 0.0232612/step, 37.5732 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 185000 6328.3089 12324.1182 5063.9213 253.5444 -113466.8512 1283.1641 0.8578 0.0000 34912.6395 -53300.2970 305.8828 -88212.9365 -53113.9532 308.1547 -12419.6971 125.8785 454705.5710 -3.4901 -7.5996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES SMD 185100 -9.9521 -12.3746 5.2996 0 0 -123.158 PRESSURE: 185100 -12099.9 -403.265 24.1773 -403.265 -11638.7 88.8782 32.2787 99.8471 -13142 GPRESSURE: 185100 717.888 -205.094 32.4801 -183.874 589.739 73.2145 -52.4992 61.2816 -846.824 PRESSAVG: 185100 476.961 -161.769 95.0186 -161.769 579.923 -122.857 102.255 -111.384 -1036.39 GPRESSAVG: 185100 465.055 -174.397 94.4929 -163.697 566.752 -134.507 99.8889 -106.257 -1039.36 ENERGY: 185100 6320.2307 12261.1064 5033.5157 250.2154 -113607.6848 1417.1724 1.4098 0.0000 34983.6782 -53340.3563 306.5052 -88324.0345 -53161.7075 307.4422 -12293.5673 153.6010 455115.2374 6.8315 -2.5174 SMD 185200 -10.2167 -12.6289 5.36951 0 0 -128.085 PRESSURE: 185200 -12054 -132.655 140.953 -132.655 -12250.8 -256.867 144.87 -251.764 -13311.8 GPRESSURE: 185200 545.147 -71.9107 -65.8669 30.8066 58.9086 23.4544 -220.665 -68.3055 -1220.09 PRESSAVG: 185200 584.857 -169.672 50.7754 -169.672 532.195 -62.6618 59.0168 -54.9561 -1077.5 GPRESSAVG: 185200 582.62 -155.2 52.0544 -173.684 539.641 -61.448 51.6873 -53.8697 -1080.86 ENERGY: 185200 6410.1007 11963.8805 5028.9789 234.4926 -113372.5790 1262.7114 0.5649 0.0000 35149.8243 -53322.0257 307.9609 -88471.8500 -53134.2308 307.8943 -12538.8430 -205.3441 455140.9327 13.1837 13.8002 SMD 185300 -10.3443 -12.4397 5.60403 0 0 -144.449 PRESSURE: 185300 -12089.1 -190.639 -68.6007 -190.639 -11264.4 -274.488 -55.3845 -260.524 -12929.4 GPRESSURE: 185300 278.891 -107.607 -3.87818 -174.208 665.248 -134.95 58.4676 -138.621 -838.469 PRESSAVG: 185300 472.845 -114.114 92.1328 -114.114 541.92 -163.08 99.7779 -155.201 -964.547 GPRESSAVG: 185300 474.638 -123.535 92.1946 -108.245 543.929 -164.938 102.89 -146.693 -972.139 ENERGY: 185300 6360.3336 12219.3021 4984.5504 217.4089 -113488.8691 1140.5956 1.9383 0.0000 35202.4243 -53362.3158 308.4217 -88564.7401 -53176.6096 308.2604 -12094.2888 35.2235 454483.3133 16.7391 15.4759 SMD 185400 -10.1671 -12.7224 5.09108 0 0 -108.879 PRESSURE: 185400 -11412.2 -259.126 68.902 -259.126 -11122.5 -405.526 80.6739 -389.091 -13450.1 GPRESSURE: 185400 651.728 -285.24 0.00938214 -186.64 740.663 -453.901 58.9273 -360.064 -1127.61 PRESSAVG: 185400 508.447 -79.2771 87.8382 -79.2771 581.809 -129.335 98.5823 -113.745 -1125.65 GPRESSAVG: 185400 515.157 -81.7125 84.8983 -78.6986 583.066 -122.279 104.685 -123.08 -1118.86 ENERGY: 185400 6350.4591 12232.4114 5049.6576 236.8502 -113472.5090 1293.6725 1.3712 0.0000 35068.8039 -53239.2831 307.2510 -88308.0870 -53052.9915 308.6176 -11994.9407 88.2613 453846.6534 -11.7992 -6.8804 SMD 185500 -10.5106 -12.3303 5.29242 0 0 -122.938 PRESSURE: 185500 -11693.3 -116.028 -78.136 -116.028 -11760.1 -232.181 -59.4243 -220.432 -13306.4 GPRESSURE: 185500 361.015 -186.963 25.0955 -109.277 499.631 -94.115 225.154 -229.404 -1090.6 PRESSAVG: 185500 594.059 -91.3115 98.5865 -91.3115 494.745 -48.0532 111.688 -36.4185 -1174.43 GPRESSAVG: 185500 593.578 -86.7448 102.942 -90.0515 494.922 -51.8628 113.21 -31.7446 -1167.64 ENERGY: 185500 6390.1040 12250.9343 5032.1119 259.6970 -113611.1678 1213.6567 1.9635 0.0000 35224.3899 -53238.3105 308.6142 -88462.7004 -53049.3874 309.2188 -12253.2899 -76.6508 454327.0441 -28.5437 -26.3796 SMD 185600 -10.8429 -12.6606 5.33887 0 0 -126.234 PRESSURE: 185600 -11880.5 -207.975 -162.625 -207.975 -11786.8 -24.5151 -146.658 -21.1608 -13321.3 GPRESSURE: 185600 330.68 -180.61 -48.3862 -327.387 490.635 -25.9259 -154.771 -152.675 -1336.65 PRESSAVG: 185600 535.924 -121.976 39.8752 -121.976 596.115 -146.675 55.0017 -139.428 -1094.87 GPRESSAVG: 185600 535.016 -115.629 34.7182 -127.153 591.479 -141.387 44.8009 -143.585 -1091.61 ENERGY: 185600 6341.2314 12285.2973 4994.8305 237.0309 -113225.0881 1052.2486 1.3747 0.0000 35014.0800 -53298.9948 306.7716 -88313.0748 -53112.3037 308.3092 -12329.5352 -171.7770 454562.8936 12.3894 11.6278 SMD 185700 -10.456 -12.7134 5.15371 0 0 -113.439 PRESSURE: 185700 -11742.2 11.1011 165.708 11.1011 -11859.6 -101.543 186.938 -108.602 -13090.7 GPRESSURE: 185700 405.249 149.808 175.652 42.2752 548.83 -175.473 145.58 -191.917 -1319.1 PRESSAVG: 185700 524.348 -60.3873 69.6099 -60.3873 636.598 -14.8805 87.6979 -15.6827 -1188.07 GPRESSAVG: 185700 523.665 -61.6285 68.1511 -66.3063 643.151 -16.3585 100.511 -13.3118 -1193.05 ENERGY: 185700 6348.7086 12126.2363 5072.0237 241.5079 -113606.4927 1343.3529 2.4020 0.0000 35273.4656 -53198.7956 309.0442 -88472.2612 -53008.7451 308.8786 -12230.8398 -121.6735 453600.4833 -9.0417 -8.7449 SMD 185800 -10.326 -12.3628 5.2933 0 0 -123.207 PRESSURE: 185800 -11671.3 -230.082 178.66 -230.082 -11407.9 -207.416 196.952 -215.804 -13019.9 GPRESSURE: 185800 420.883 -316.359 208.226 131.935 772.724 -135.21 86.1973 -169.053 -1019 PRESSAVG: 185800 477.048 8.0989 139.172 8.0989 549.765 -85.313 157.409 -92.9323 -1015.15 GPRESSAVG: 185800 474.238 11.9765 130.945 13.7719 550.724 -91.8487 156.42 -91.8287 -1014.09 ENERGY: 185800 6332.2490 12151.5853 4980.4850 254.3618 -113492.4829 1169.2854 2.4498 0.0000 35396.7446 -53205.3220 310.1243 -88602.0667 -53019.5569 309.5441 -12033.0430 58.2017 454201.6541 3.8865 3.6242 SMD 185900 -10.4683 -12.3992 6.00697 0 0 -172.861 PRESSURE: 185900 -12286.9 229.371 -204.986 229.371 -12133.1 -261.749 -198.443 -263.283 -12603 GPRESSURE: 185900 184.419 195.906 -147.599 121.456 295.062 -22.4141 -48.2924 -176.717 -796.534 PRESSAVG: 185900 460.004 -34.6051 82.7612 -34.6051 624.245 -98.2751 95.5947 -104.535 -1077.15 GPRESSAVG: 185900 467.996 -43.7217 92.3891 -36.731 621.581 -99.8841 99.0008 -101.358 -1078.64 ENERGY: 185900 6424.1680 12212.0142 5011.8126 242.8351 -113305.5958 1050.1925 0.6511 0.0000 35074.1350 -53289.7873 307.2978 -88363.9223 -53103.6897 308.7213 -12341.0308 -105.6845 454283.3058 2.3673 3.6438 SMD 186000 -10.402 -12.5878 5.87431 0 0 -163.714 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 186000 -11634 -154.552 -104.54 -154.552 -11586.2 -68.0023 -93.6197 -72.3174 -13132 GPRESSURE: 186000 622.092 -15.3811 -77.4127 -58.3119 623.324 -10.8186 79.7829 -172.186 -1149.93 PRESSAVG: 186000 428.975 26.1776 105.16 26.1776 628.477 -63.8878 111.755 -67.1622 -985.458 GPRESSAVG: 186000 428.018 24.7367 116.868 30.3781 628.686 -54.4556 105.594 -74.2811 -993.401 TIMING: 186000 CPU: 4313.64, 0.023081/step Wall: 4313.64, 0.023081/step, 37.2757 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 186000 6371.1023 12343.1920 5058.4792 259.7265 -113441.3305 1139.0854 1.0723 0.0000 35046.3085 -53222.3642 307.0540 -88268.6727 -53037.9703 308.7459 -12117.3839 31.8271 454067.5334 23.9981 21.1011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE AT STEP 186000 WRITING COORDINATES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART VELOCITIES SMD 186100 -10.6137 -12.6674 5.38205 0 0 -129.582 PRESSURE: 186100 -11883.7 9.49578 -1.16201 9.49578 -11706 206.77 12.0465 211.726 -13398.4 GPRESSURE: 186100 859.156 -28.7576 44.798 0.3634 611.025 81.196 -18.7843 -13.1855 -1156.69 PRESSAVG: 186100 523.265 -10.2313 25.9593 -10.2313 598.156 -21.3961 37.0216 -25.1259 -1109.54 GPRESSAVG: 186100 521.966 -9.91071 18.852 -22.2267 608.156 -36.5172 30.6743 -24.3843 -1103.31 ENERGY: 186100 6347.0824 12426.9211 5074.6299 226.9704 -113505.8006 1107.8051 1.5629 0.0000 35176.0870 -53144.7417 308.1910 -88320.8288 -52959.3426 309.8346 -12329.3327 104.4978 453239.4494 3.9595 8.9389 SMD 186200 -10.4307 -12.3663 5.24736 0 0 -120.293 PRESSURE: 186200 -12242.8 182.899 258.903 182.899 -10938.7 169.531 276.161 184.304 -13033.1 GPRESSURE: 186200 685.845 84.4392 401.056 -164.838 1079.23 84.7234 310.002 28.3411 -834.814 PRESSAVG: 186200 527.69 -130.901 127.196 -130.901 566.506 -30.8674 142.124 -21.3695 -1129.8 GPRESSAVG: 186200 526.386 -133.055 118.693 -119.671 558.323 -30.3033 140.197 -21.1703 -1133 ENERGY: 186200 6449.5656 12195.1746 5055.3239 251.5391 -113688.4891 1357.8076 2.2944 0.0000 35233.4832 -53143.3007 308.6939 -88376.7838 -52955.2385 309.4649 -12071.5407 310.0876 453927.1115 -11.8689 -16.0980 SMD 186300 -9.99909 -12.4891 5.36773 0 0 -128.726 PRESSURE: 186300 -11861.5 -182.488 147.643 -182.488 -11908.1 160.637 155.996 182.179 -13322.9 GPRESSURE: 186300 461.431 -240.992 265.301 -127.91 194.587 386.022 303.739 233.874 -1201.48 PRESSAVG: 186300 504.243 -66.0304 92.7069 -66.0304 698.875 -79.201 108.514 -61.2701 -1156.64 GPRESSAVG: 186300 501.517 -60.1107 88.391 -78.9962 699.537 -81.7454 122.364 -41.1953 -1153.71 ENERGY: 186300 6350.0318 12348.5949 5067.3379 253.9292 -113730.0590 1272.1673 1.9350 0.0000 35286.6961 -53149.3667 309.1601 -88436.0629 -52963.6654 309.9012 -12364.1652 -181.8220 453963.3015 15.4921 15.7799 SMD 186400 -10.2273 -12.2211 5.225 0 0 -118.878 PRESSURE: 186400 -11572.1 -42.9289 152.998 -42.9289 -11925.1 -269.626 165.611 -256.666 -13123.5 GPRESSURE: 186400 430.259 -144.878 170.852 -53.2839 343.208 -26.7293 226.028 -353.764 -988.444 PRESSAVG: 186400 502.71 -0.542024 178.947 -0.542024 598.112 -55.6737 185.561 -38.8382 -1025.17 GPRESSAVG: 186400 506.716 -1.1275 191.629 13.4579 600.145 -42.4839 179.217 -63.4488 -1024.96 ENERGY: 186400 6356.4465 12274.5219 5059.6818 242.4528 -113614.1253 1225.7309 2.3316 0.0000 35223.6842 -53229.2755 308.6080 -88452.9597 -53041.2882 309.8349 -12206.8958 -71.6591 454329.8860 25.2185 27.3014 SMD 186500 -10.2226 -12.134 5.49028 0 0 -137.379 PRESSURE: 186500 -11846.8 265.408 141.723 265.408 -11701.6 -416.469 150.673 -407.934 -13037.7 GPRESSURE: 186500 397.077 41.7212 71.5573 39.5286 899.304 -213.891 33.7824 -245.411 -740.1 PRESSAVG: 186500 410.554 -35.6826 131.104 -35.6826 524.496 -71.3575 141.075 -60.6206 -997.837 GPRESSAVG: 186500 406.87 -33.6414 124.997 -33.5832 528.164 -82.4117 134.275 -47.9703 -995.607 ENERGY: 186500 6288.7946 12324.7915 5038.8772 251.1273 -113621.4199 1236.1415 1.1945 0.0000 35251.8124 -53228.6809 308.8545 -88480.4933 -53041.6584 308.9780 -12195.3481 185.4273 453241.9316 -20.9292 -20.1911 SMD 186600 -9.98011 -12.3502 5.17395 0 0 -115.47 PRESSURE: 186600 -12102.1 8.02479 -185.211 8.02479 -12293.8 -111.043 -170.253 -106.456 -14055.8 GPRESSURE: 186600 150.189 -163.403 -88.844 22.7947 203.599 17.2495 -182.703 152.726 -1850.73 PRESSAVG: 186600 450.811 -31.3056 3.85858 -31.3056 566.905 -129.323 12.3032 -122.351 -1031.43 GPRESSAVG: 186600 448.374 -32.5566 0.623164 -36.3157 565.902 -124.163 11.6303 -123.957 -1026 ENERGY: 186600 6485.7267 12218.2465 5044.5811 230.0653 -113406.4081 958.0829 1.5227 0.0000 35249.8656 -53218.3172 308.8374 -88468.1828 -53039.0402 309.5833 -12817.2485 -498.9797 453645.2668 -4.5701 -3.9069 SMD 186700 -9.9828 -12.3467 5.08884 0 0 -109.627 PRESSURE: 186700 -11171.7 -230.454 161.202 -230.454 -11543.1 16.644 176.5 21.4919 -13279.3 GPRESSURE: 186700 942.84 -163.122 142.651 -178.063 599.38 118.633 92.9005 -58.0364 -1056.38 PRESSAVG: 186700 516.567 -164.662 72.6002 -164.662 576.573 -33.5369 86.4258 -25.0196 -1059.7 GPRESSAVG: 186700 524.392 -160.632 78.5151 -149.817 574.932 -30.6461 94.8978 -31.2456 -1067.26 ENERGY: 186700 6319.3198 12272.4522 5023.8161 240.8209 -113453.4188 1050.9693 2.3181 0.0000 35345.5726 -53198.1498 309.6759 -88543.7224 -53007.7514 309.7713 -11998.0445 161.9470 452587.7329 11.1467 10.6869 SMD 186800 -9.8574 -12.337 5.00795 0 0 -104.076 PRESSURE: 186800 -12049.5 -133.749 139.691 -133.749 -12502 -43.2183 151.234 -37.6035 -13513.8 GPRESSURE: 186800 409.133 -195.231 -72.2173 3.66124 -30.8381 -283.921 51.9285 -269.675 -1219.82 PRESSAVG: 186800 602.119 -44.4875 137.087 -44.4875 625.883 -63.0512 148.319 -58.5491 -1178.1 GPRESSAVG: 186800 600.949 -45.9064 144.122 -56.4895 628.059 -68.4359 138.839 -58.1354 -1177.5 ENERGY: 186800 6465.4221 12162.6987 5039.4600 253.3854 -113166.1357 891.1187 1.5233 0.0000 35066.4601 -53286.0674 307.2305 -88352.5275 -53102.1940 308.4469 -12688.4123 -280.5081 454271.3540 16.6324 17.1691 SMD 186900 -9.88126 -12.5175 5.31222 0 0 -125.286 PRESSURE: 186900 -11957.4 -271.679 357.155 -271.679 -11864 -136.066 367.683 -132.504 -13335.7 GPRESSURE: 186900 519.62 -133.967 292.044 -172.304 428.37 -85.1971 249.09 -188.845 -1123.56 PRESSAVG: 186900 522.391 -52.1172 124.744 -52.1172 610.951 -34.1496 133.337 -30.8286 -1147.06 GPRESSAVG: 186900 520.038 -55.4025 125.586 -48.1771 600.537 -27.701 145.501 -34.9133 -1141.36 ENERGY: 186900 6400.0049 12244.4363 5008.8364 250.1102 -113398.9167 932.9079 1.1432 0.0000 35201.4288 -53360.0489 308.4130 -88561.4777 -53170.7795 308.1195 -12385.6770 -58.5245 454048.9852 -4.5717 -6.9281 SMD 187000 -10.0285 -12.4661 5.33046 0 0 -126.623 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 187000 -11807.3 63.4838 227.017 63.4838 -11142.4 -216.22 239.266 -216.74 -13559.8 GPRESSURE: 187000 505.1 79.849 308.846 -5.88128 905.587 -278.68 66.9396 -182.578 -1066.39 PRESSAVG: 187000 603.743 -55.8669 307.698 -55.8669 623.873 -36.0738 318.455 -31.4161 -1251.25 GPRESSAVG: 187000 599.887 -54.2878 304.751 -58.4162 629.723 -37.3172 316.611 -26.1146 -1258.09 TIMING: 187000 CPU: 4336.72, 0.0230824/step Wall: 4336.72, 0.0230824/step, 37.2716 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 187000 6388.5801 12224.6744 5045.2007 246.5134 -113658.4932 1220.0654 1.4619 0.0000 35176.7613 -53355.2361 308.1969 -88531.9974 -53169.6134 307.9432 -12169.8116 114.7670 454610.3551 -7.8772 -9.4942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE AT STEP 187000 WRITING COORDINATES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART VELOCITIES SMD 187100 -9.71275 -12.3996 5.2051 0 0 -117.982 PRESSURE: 187100 -11642.9 -273.71 364.832 -273.71 -11395.4 -212.09 375.048 -210.24 -13581.1 GPRESSURE: 187100 378.468 -202.963 282.469 -124.669 521.074 -196.8 478.183 -69.3531 -1250.98 PRESSAVG: 187100 518.187 -93.0867 188.171 -93.0867 682.919 -42.145 198.603 -40.5041 -1222.39 GPRESSAVG: 187100 525.752 -90.4407 183.191 -89.0987 682.108 -40.6923 201.806 -34.8903 -1216.06 ENERGY: 187100 6457.8118 12143.4079 5001.2195 252.7581 -113495.7105 1084.2253 1.1844 0.0000 35172.8766 -53382.2269 308.1629 -88555.1035 -53197.3391 307.7838 -12206.4455 -117.1448 455404.1306 -7.0951 -2.7331 SMD 187200 -10.0102 -12.2257 5.13073 0 0 -112.885 PRESSURE: 187200 -11623.1 -416.329 84.262 -416.329 -11202 -110.673 97.8911 -109.219 -12775.4 GPRESSURE: 187200 687.696 -351.394 10.7249 -301.657 856.052 -101.585 115.482 -220.578 -691.659 PRESSAVG: 187200 534 -120.638 79.5621 -120.638 604.335 -57.1691 91.9366 -57.9695 -1153.64 GPRESSAVG: 187200 537.905 -115.152 77.6955 -126.632 605.218 -62.2531 76.0876 -54.8351 -1160.72 ENERGY: 187200 6426.4620 12053.5957 5037.3799 241.5908 -113759.6553 1426.7620 1.4224 0.0000 35156.9301 -53415.5125 308.0232 -88572.4426 -53232.8943 307.9728 -11866.8262 284.0298 455284.0795 -5.1013 -5.8665 SMD 187300 -10.3014 -13.0046 5.30296 0 0 -124.921 PRESSURE: 187300 -12084.1 -432.245 222.91 -432.245 -12232.9 -178.115 229.009 -174.275 -14171.8 GPRESSURE: 187300 184.243 -200.66 52.9007 -120.408 -24.2013 -194.066 200.729 -261.162 -1833.85 PRESSAVG: 187300 517.431 -111.393 -6.80794 -111.393 568.732 -7.6818 2.6576 -4.11741 -1142.78 GPRESSAVG: 187300 518.398 -128.444 1.32408 -104.441 573.465 -0.306855 16.659 -11.0732 -1142.8 ENERGY: 187300 6525.2071 12247.7430 5034.2070 256.3044 -113303.0747 887.7173 0.7313 0.0000 34940.0676 -53411.0970 306.1231 -88351.1646 -53227.9966 307.8449 -12829.6031 -557.9366 455743.5797 -18.8739 -16.9785 SMD 187400 -10.2822 -12.3961 5.11328 0 0 -111.811 PRESSURE: 187400 -11770.9 -350.033 422.285 -350.033 -12142.9 -188.389 429.454 -187.739 -13885.6 GPRESSURE: 187400 695.197 79.6675 283.602 260.335 109.764 -250.37 411.419 -331.119 -1574.51 PRESSAVG: 187400 609.927 -119.518 49.3295 -119.518 628.531 -94.4891 53.2352 -88.3102 -1290.05 GPRESSAVG: 187400 606.517 -112.946 42.8292 -120.534 630.462 -100.723 57.1907 -81.6606 -1282.4 ENERGY: 187400 6477.9299 12171.5566 5012.4451 245.7315 -113465.8236 1023.5929 0.7674 0.0000 35036.0452 -53497.7551 306.9640 -88533.8002 -53313.1782 307.8825 -12599.8127 -256.5152 454267.4682 -17.1972 -15.1419 SMD 187500 -9.99139 -11.5041 5.23704 0 0 -120.48 PRESSURE: 187500 -11899.4 -210.269 500.688 -210.269 -11802.4 -168.433 511.448 -161.977 -13699.9 GPRESSURE: 187500 438.176 -6.94343 175.229 -245.246 507.928 -84.2138 325.937 -240.784 -1517.9 PRESSAVG: 187500 554.491 -93.994 105.964 -93.994 546.71 -182.71 114.278 -178.345 -1155.23 GPRESSAVG: 187500 547.943 -100.754 99.4316 -96.6814 544.574 -183.601 108.877 -175.073 -1154.29 ENERGY: 187500 6406.5765 12248.6024 5007.3680 253.2531 -113287.7458 894.5888 0.9151 0.0000 34952.1939 -53524.2481 306.2294 -88476.4419 -53338.6640 307.8891 -12467.2543 -190.6003 454016.6206 -18.0081 -20.5909 SMD 187600 -9.46017 -11.2613 5.35222 0 0 -128.552 PRESSURE: 187600 -12077.1 221.677 172.111 221.677 -12022.7 -218.139 173.602 -219.893 -12928.3 GPRESSURE: 187600 597.865 169.826 143.959 42.0211 365.371 -27.4879 156.685 6.51039 -971.42 PRESSAVG: 187600 483.185 -118.072 153.896 -118.072 614.627 -111.341 159.103 -109.659 -1048.62 GPRESSAVG: 187600 490.703 -113.083 153.654 -121.104 608.73 -103.007 161.145 -110.51 -1055.79 ENERGY: 187600 6324.3548 12176.5426 5036.2087 227.6018 -113388.2216 958.6647 0.7181 0.0000 35170.9819 -53493.1490 308.1463 -88664.1309 -53309.8685 308.0751 -12342.6920 -2.7281 453475.1102 16.3979 14.5493 SMD 187700 -9.75415 -11.4159 5.09458 0 0 -110.72 PRESSURE: 187700 -11456.2 -270.835 81.356 -270.835 -11882.5 -543.6 85.9476 -552.457 -13248.8 GPRESSURE: 187700 722.613 -229.501 43.9996 -90.567 490.604 -364.571 138.636 -300.426 -1151.49 PRESSAVG: 187700 550.204 -142.317 126.845 -142.317 470.431 -183.561 127.582 -186.018 -1103.81 GPRESSAVG: 187700 542.557 -134.991 137.024 -140.862 465.568 -186.043 121.015 -187.085 -1098.65 ENERGY: 187700 6328.0568 12258.3153 4966.4651 239.7774 -113326.8430 1038.5506 0.5838 0.0000 35017.3267 -53477.7673 306.8000 -88495.0940 -53284.5042 307.6189 -12195.8504 20.5765 453315.5380 -27.7256 -30.1745 SMD 187800 -9.88695 -11.7583 5.16485 0 0 -115.672 PRESSURE: 187800 -11853.9 -249.402 -64.567 -249.402 -12108 -23.1696 -57.2924 -27.9155 -13269.8 GPRESSURE: 187800 291.253 -375.675 28.8006 -316.948 325.137 88.984 -149.955 -99.7947 -1212.26 PRESSAVG: 187800 567.473 -180.585 28.5833 -180.585 449.831 -33.0037 32.6073 -38.0163 -1060.9 GPRESSAVG: 187800 564.498 -182.88 34.9552 -177.951 455.656 -32.8592 43.2835 -44.1151 -1057.53 ENERGY: 187800 6423.9773 12306.5561 5008.2818 238.0177 -113334.3094 1065.7943 0.3742 0.0000 34820.8851 -53470.4229 305.0789 -88291.3080 -53285.4119 307.0969 -12410.5399 -198.6248 453306.2398 -14.5307 -12.4600 SMD 187900 -9.77226 -11.8683 5.27831 0 0 -123.625 PRESSURE: 187900 -11684.8 -122.864 1.42743 -122.864 -11270.1 -287.01 15.1979 -284.72 -12493.8 GPRESSURE: 187900 842.402 -61.724 -84.312 -314.401 917.038 -26.8927 102.438 -131.303 -628.783 PRESSAVG: 187900 529.915 -56.7149 81.042 -56.7149 598.671 -130.288 90.9312 -133.122 -1064.09 GPRESSAVG: 187900 541.885 -60.9443 68.4647 -63.9571 601.713 -143.267 88.8439 -123.819 -1061.5 ENERGY: 187900 6413.5794 12351.9808 4988.1673 232.5535 -113687.3520 1225.4547 0.9879 0.0000 35060.0759 -53414.5525 307.1746 -88474.6284 -53230.8522 307.8031 -11816.2493 376.8857 453127.9985 21.4999 27.3650 SMD 188000 -10.032 -12.0008 5.76827 0 0 -157.736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 188000 -11925 212.926 1.27232 212.926 -11958.3 -468.836 13.2231 -479.133 -13187.3 GPRESSURE: 188000 340.367 114.999 -74.0393 13.2386 275.776 -80.7916 -123.323 -273.189 -1141.26 PRESSAVG: 188000 466.221 -35.0907 -59.3382 -35.0907 479.037 -189.779 -46.9208 -193.325 -1072.54 GPRESSAVG: 188000 464.706 -37.8675 -61.2299 -39.0032 478.861 -184.568 -47.6373 -197.036 -1075.08 TIMING: 188000 CPU: 4359.81, 0.0230907/step Wall: 4359.81, 0.0230907/step, 37.2786 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 188000 6338.3326 12293.2514 5020.6402 242.1743 -113354.3306 916.5169 1.2470 0.0000 35196.0690 -53346.0993 308.3661 -88542.1683 -53155.0859 308.2275 -12356.8560 -175.0398 454740.4018 -42.4270 -43.8378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE AT STEP 188000 WRITING COORDINATES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART VELOCITIES SMD 188100 -10.6696 -11.9873 5.8798 0 0 -165.554 PRESSURE: 188100 -11886.4 -461.462 -306.766 -461.462 -11671.7 -320.956 -294.862 -331.362 -13437.1 GPRESSURE: 188100 430.906 -140.334 -154.828 -276.99 690.712 -93.1096 -219.897 -194.448 -1051.58 PRESSAVG: 188100 583.341 -104.036 6.40265 -104.036 453.152 -167.502 17.0979 -177.017 -1010.19 GPRESSAVG: 188100 578.02 -102.197 7.19305 -88.6232 455.928 -157.293 11.5713 -184.124 -1012.02 ENERGY: 188100 6351.3399 12393.1683 5037.9767 252.3266 -113434.9671 1101.1907 0.9348 0.0000 34928.3198 -53369.7103 306.0202 -88298.0301 -53186.0032 307.7275 -12331.7040 23.3456 454158.7722 8.7663 7.3092 SMD 188200 -10.9432 -11.9684 6.0065 0 0 -174.427 PRESSURE: 188200 -11836.9 -205.36 -4.35493 -205.36 -11493.6 -216.033 4.13118 -225.454 -13023.4 GPRESSURE: 188200 584.328 164.404 33.6005 -183.369 710.582 -202.591 217.229 78.0184 -705.36 PRESSAVG: 188200 507.392 -173.033 -46.8072 -173.033 645.552 -167.559 -34.2684 -176.091 -1170.03 GPRESSAVG: 188200 516.203 -167.604 -45.443 -181.781 643.194 -165.162 -23.4383 -178.589 -1173.62 ENERGY: 188200 6413.7669 12302.7068 5006.5945 242.3751 -113715.6371 1239.6081 2.1743 0.0000 35155.7941 -53352.6172 308.0132 -88508.4113 -53171.4206 307.7983 -12117.9517 196.5166 453490.5855 -5.6965 -4.7396 LDB: ============= START OF LOAD BALANCING ============== 4408.85 LDB: ============== END OF LOAD BALANCING =============== 4408.85 SMD 188300 -10.6961 -12.3653 5.56057 0 0 -143.514 PRESSURE: 188300 -11792.4 -125.906 20.0247 -125.906 -11267.1 -302.41 27.7197 -305.837 -13564.7 GPRESSURE: 188300 375.756 -53.6718 33.7212 -128.348 802.616 -186.557 -1.22291 -340.363 -1141.06 PRESSAVG: 188300 474.589 -185.686 123.348 -185.686 665.481 -293.509 131.672 -302.984 -1170.92 GPRESSAVG: 188300 466.992 -182.743 128.845 -189.389 663.482 -294.494 116.502 -298.387 -1166.51 ENERGY: 188300 6291.1073 12137.8014 5023.4955 256.5180 -113419.5039 1160.4634 2.9552 0.0000 35264.6848 -53282.4784 308.9672 -88547.1631 -53092.4574 307.9251 -12208.0775 12.4376 455878.6439 -10.2826 -12.0113 LDB: ============= START OF LOAD BALANCING ============== 4411.15 LDB: TIME 4411.15 LOAD: AVG 1.53636 MAX 1.577 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25483 LDB: TIME 4411.15 LOAD: AVG 1.53636 MAX 1.577 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25483 LDB: ============== END OF LOAD BALANCING =============== 4411.15 SMD 188400 -10.1423 -12.5949 5.12909 0 0 -113.604 PRESSURE: 188400 -11792.5 -20.3802 171.801 -20.3802 -11405.3 -131.256 178.098 -133.593 -13406.7 GPRESSURE: 188400 804.012 -147.205 -47.6541 -193.529 1139 -78.9327 173.327 -11.75 -1045.69 PRESSAVG: 188400 591.139 -215.216 0.250354 -215.216 627.591 -108.897 8.48296 -108.256 -1131.77 GPRESSAVG: 188400 590.742 -219.063 1.47222 -209.687 631.265 -114.496 3.23418 -111.145 -1131.3 ENERGY: 188400 6379.9752 12220.0280 5002.8824 237.4537 -113508.2900 1221.6200 2.9563 0.0000 35208.6795 -53234.6948 308.4766 -88443.3743 -53051.6241 307.9747 -12201.4888 299.1098 454582.3340 28.9849 30.2373 SMD 188500 -9.99195 -12.2772 5.16247 0 0 -115.993 PRESSURE: 188500 -12453.7 -94.0463 455.394 -94.0463 -11308.9 314.935 461.862 316.028 -13875.5 GPRESSURE: 188500 134.206 -202.372 367.347 -97.9816 839.536 290.698 275.486 377.379 -1482.54 PRESSAVG: 188500 479.652 -73.6909 138.4 -73.6909 668.284 -69.7516 143.944 -72.7577 -1108.97 GPRESSAVG: 188500 484.825 -73.3065 139.506 -73.8576 662.063 -84.9986 154.601 -65.6242 -1108.12 ENERGY: 188500 6378.5262 12182.8836 5061.3308 268.8663 -113263.6752 990.4792 1.8743 0.0000 35184.6240 -53195.0908 308.2658 -88379.7148 -53012.5821 308.6888 -12546.0492 -169.5999 454746.2637 12.9891 12.9239 SMD 188600 -10.3615 -12.2762 5.44228 0 0 -135.503 PRESSURE: 188600 -11769.9 -191.433 707.664 -191.433 -11861.3 -149.073 718.819 -142.989 -13186.6 GPRESSURE: 188600 618.284 -264.566 428.138 -119.743 374.44 -75.1221 336.601 44.1241 -862.569 PRESSAVG: 188600 552.232 -129.168 196.881 -129.168 704.283 -42.4609 204.935 -38.8287 -1158.47 GPRESSAVG: 188600 552.579 -131.684 192.325 -133.005 699.785 -20.6108 212.139 -43.3869 -1161.96 ENERGY: 188600 6350.7192 12363.0761 5016.7195 244.1139 -113457.3022 1165.5190 2.0001 0.0000 35188.7546 -53126.3998 308.3020 -88315.1543 -52937.8407 309.1127 -12272.6137 43.3850 455128.6941 32.6822 30.1355 SMD 188700 -10.6183 -12.578 5.27945 0 0 -124.26 PRESSURE: 188700 -11819.4 -128.791 -116.147 -128.791 -12333.6 159.71 -107.474 167.044 -14130.5 GPRESSURE: 188700 504.798 -18.7838 -77.3189 20.8955 131.949 27.1842 -303.353 -52.8269 -1578.92 PRESSAVG: 188700 628.82 -74.1175 112.138 -74.1175 617.739 10.4504 120.249 17.5895 -1246.46 GPRESSAVG: 188700 621.684 -74.131 114.218 -78.3946 629.131 3.98441 118.872 16.9204 -1246.79 ENERGY: 188700 6435.4969 12294.9802 5012.1830 256.8749 -113484.9982 1077.4762 1.9288 0.0000 35273.8276 -53132.2307 309.0473 -88406.0583 -52947.3001 309.2415 -12761.1663 -314.0588 454608.7826 0.0334 1.3404 SMD 188800 -10.8674 -12.8795 4.97391 0 0 -103.1 PRESSURE: 188800 -11516.1 -5.30176 6.13868 -5.30176 -11515.6 -356.649 22.1832 -359.011 -13677.8 GPRESSURE: 188800 434.679 -170.014 -73.7869 39.1994 471.113 -238.025 -81.5209 -123.027 -1462.71 PRESSAVG: 188800 848.414 -161.303 145.177 -161.303 602.405 -58.3773 154.982 -53.199 -1419.43 GPRESSAVG: 188800 841.949 -161.684 142.379 -159.728 593.032 -68.6429 154.399 -53.8586 -1418.71 ENERGY: 188800 6391.6447 12394.0191 5016.6895 253.5567 -113489.9280 975.6641 2.1195 0.0000 35348.1281 -53108.1064 309.6983 -88456.2345 -52920.1739 309.6821 -12236.4873 -185.6403 454483.2183 10.4641 5.4221 SMD 188900 -10.1708 -12.7882 4.59559 0 0 -76.8848 PRESSURE: 188900 -11415.9 -130.954 388.426 -130.954 -11124.9 -97.6733 395.324 -106.492 -12865.1 GPRESSURE: 188900 863.386 -41.3729 82.2789 -108.657 731.783 -59.525 225.471 193.528 -827.701 PRESSAVG: 188900 683.737 -102.041 128.316 -102.041 561.167 -116.963 140.113 -127.401 -1236.95 GPRESSAVG: 188900 686.454 -104.96 134.563 -97.4526 563.812 -108.288 126.691 -120.421 -1239.8 ENERGY: 188900 6430.5844 12240.8502 5048.5071 263.9191 -113606.4910 1268.6536 2.1765 0.0000 35189.8329 -53161.9673 308.3114 -88351.8002 -52977.0021 309.5806 -11801.9736 255.8228 453545.3051 2.6519 3.4887 SMD 189000 -10.2675 -12.4187 5.12783 0 0 -113.934 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 189000 -11173.5 -313.348 235.817 -313.348 -12049 50.6952 250.376 42.721 -12873 GPRESSURE: 189000 630.436 34.3496 -49.6303 -178.337 235.514 180.244 107.042 65.3531 -972.874 PRESSAVG: 189000 549.174 -197.701 141.184 -197.701 510.581 -46.47 152.942 -53.1074 -1154.8 GPRESSAVG: 189000 553.69 -190.647 130.089 -201.171 520.461 -52.0292 168.255 -54.3236 -1156.83 TIMING: 189000 CPU: 4382.94, 0.0231326/step Wall: 4382.94, 0.0231326/step, 37.3399 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 189000 6374.0904 12325.7856 5065.2268 252.5908 -113329.1316 968.4131 2.6527 0.0000 35141.7281 -53198.6440 307.8900 -88340.3722 -53008.7668 310.0368 -12031.8204 -35.6415 454549.2550 -31.6805 -27.5584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE AT STEP 189000 WRITING COORDINATES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART VELOCITIES SMD 189100 -10.3817 -11.9071 5.80546 0 0 -161.084 PRESSURE: 189100 -11208.1 -163.512 290.937 -163.512 -11899 31.2311 306.431 24.4896 -13653.2 GPRESSURE: 189100 526.847 -210.753 54.6477 -164.363 422.824 91.0542 59.2876 -87.1152 -1344.29 PRESSAVG: 189100 592.662 -116.313 147.565 -116.313 568.87 -100.783 163.64 -104.618 -1123.26 GPRESSAVG: 189100 592.219 -126.634 160.636 -111.462 559.456 -107.999 147.229 -104.564 -1116.52 ENERGY: 189100 6371.6438 12240.8305 5022.5535 242.6530 -113836.0521 1318.1826 2.8808 0.0000 35365.8897 -53271.4182 309.8539 -88637.3079 -53084.1667 309.0243 -12253.4247 -131.5407 454313.9411 12.7584 11.7186 SMD 189200 -10.3818 -11.6933 5.68923 0 0 -153.078 PRESSURE: 189200 -11400.1 3.41794 600.422 3.41794 -11752.8 269.978 618.71 254.394 -13780 GPRESSURE: 189200 456.822 -210.742 241.678 -16.7843 349.384 283.73 315.935 89.7471 -1507.77 PRESSAVG: 189200 579.183 -78.2976 120.646 -78.2976 580.225 8.14939 139.324 -6.62667 -1147.67 GPRESSAVG: 189200 582.901 -78.8668 121.002 -83.6023 573.766 11.1809 151.461 -11.4392 -1145.08 ENERGY: 189200 6414.2452 12363.0828 5100.0144 246.2588 -113505.8325 1103.5561 3.1887 0.0000 35064.8361 -53210.6504 307.2163 -88275.4865 -53017.5042 308.3998 -12310.9636 -233.8550 455534.4283 3.9127 3.8608 SMD 189300 -10.1275 -12.0514 5.90866 0 0 -168.394 PRESSURE: 189300 -11476.9 57.2527 -124.015 57.2527 -12006.7 69.5952 -118.983 65.7047 -13623.7 GPRESSURE: 189300 773.828 -62.5009 -43.8836 -78.829 231.123 46.876 -47.2967 -77.331 -1394.2 PRESSAVG: 189300 731.461 -111.3 136.334 -111.3 456.936 119.242 146.194 109.599 -1260.59 GPRESSAVG: 189300 733.954 -103.611 127.989 -106.231 470.245 120.717 135.314 107.006 -1256.78 ENERGY: 189300 6376.9482 12369.5573 5063.9253 266.1832 -113692.8541 1228.0770 3.0131 0.0000 35177.2253 -53207.9247 308.2010 -88385.1500 -53021.1094 309.4963 -12369.0975 -129.7488 455261.7350 -24.0641 -17.5275 SMD 189400 -10.2528 -12.2943 5.51816 0 0 -141.332 PRESSURE: 189400 -12093.7 -274.645 -214.5 -274.645 -12078.7 225.914 -212.516 219.204 -13584.2 GPRESSURE: 189400 569.408 -98.5365 -178.525 -172.477 383.214 134.071 -241.354 86.7833 -1371.26 PRESSAVG: 189400 764.743 -59.5081 109.485 -59.5081 597.437 133.471 114.717 131.224 -1230.14 GPRESSAVG: 189400 766.789 -55.558 114.117 -56.4381 590.807 139.434 124.02 129.211 -1236.75 ENERGY: 189400 6384.7944 12409.8773 5123.0201 241.0778 -113782.4547 1263.1048 2.9135 0.0000 35069.9193 -53287.7477 307.2608 -88357.6669 -53105.4765 308.8012 -12585.5205 -139.5448 454619.1841 44.0141 40.2811 SMD 189500 -10.631 -11.9899 5.35278 0 0 -129.911 PRESSURE: 189500 -11415.7 -453.103 40.3684 -453.103 -11949.3 128.079 47.9735 118.39 -13564.9 GPRESSURE: 189500 866.838 -247.356 62.3046 -264.532 647.807 206.676 52.2558 134.896 -1061.52 PRESSAVG: 189500 576.103 -79.1895 132.701 -79.1895 591.172 -43.3224 138.672 -51.4741 -1137.57 GPRESSAVG: 189500 566.567 -83.7366 132.213 -68.7844 589.71 -39.0544 141.54 -56.5526 -1138.67 ENERGY: 189500 6379.5476 12345.2480 5051.8929 242.7723 -113550.2907 1155.9653 4.2730 0.0000 35162.4415 -53208.1501 308.0714 -88370.5915 -53016.6765 308.1016 -12309.9576 151.0408 455294.8560 9.9008 5.8679 SMD 189600 -11.039 -12.0585 5.35531 0 0 -130.156 PRESSURE: 189600 -11059.4 -362.309 281.503 -362.309 -11589.6 -168.247 286.294 -169.139 -13251.8 GPRESSURE: 189600 990.044 -237.661 162.413 -254.967 831.589 -184.811 75.1524 -124.032 -955.849 PRESSAVG: 189600 604.384 -142.21 100.482 -142.21 489.105 29.0342 108.599 19.8896 -1137.06 GPRESSAVG: 189600 608.448 -143.359 100.869 -153.775 488.615 41.9823 101.207 25.3558 -1138.86 ENERGY: 189600 6427.7677 12310.4720 5088.7078 229.4468 -113903.8930 1476.9918 3.4097 0.0000 35219.9082 -53147.1889 308.5749 -88367.0972 -52966.0583 309.0533 -11966.9336 288.5947 454154.5051 -14.5237 -13.9312 SMD 189700 -10.7743 -12.14 5.21509 0 0 -120.483 PRESSURE: 189700 -11075.1 -710.743 -407.112 -710.743 -11495.9 -272.723 -413.659 -263.536 -13382 GPRESSURE: 189700 1068.38 -432.781 -174.236 -462.289 611.637 -307.604 -307.914 -240.223 -1265.11 PRESSAVG: 189700 672.58 -133.924 85.2933 -133.924 640.947 -95.2354 84.0438 -89.8548 -1256.45 GPRESSAVG: 189700 672.119 -133.614 88.4255 -139.775 642.719 -115.397 86.9374 -81.5442 -1252.45 ENERGY: 189700 6368.3340 12253.2594 5143.3601 255.2555 -113555.1752 1151.8018 1.3878 0.0000 35203.3856 -53178.3908 308.4302 -88381.7765 -52996.7505 309.5149 -11984.3245 138.3005 454795.9585 19.0261 20.7968 SMD 189800 -10.1443 -12.117 5.0008 0 0 -105.664 PRESSURE: 189800 -12229.8 -95.4404 27.1051 -95.4404 -11348.5 -523.868 29.9348 -513.91 -12791 GPRESSURE: 189800 268.224 -92.7129 -22.7757 -54.9262 864.642 -344.743 58.4296 -75.2405 -868.528 PRESSAVG: 189800 692.4 -193.862 88.6586 -193.862 625.627 -101.764 88.3824 -90.822 -1255.7 GPRESSAVG: 189800 695.252 -193.247 82.279 -187.6 623.363 -95.7544 80.5447 -79.907 -1262.34 ENERGY: 189800 6450.0591 12359.9780 5089.8458 249.8429 -113684.2316 1273.4934 1.4773 0.0000 35093.6040 -53165.9311 307.4683 -88259.5351 -52982.1353 308.9456 -12123.0823 88.1126 454179.1200 20.7768 18.7597 SMD 189900 -9.96767 -11.8151 4.95365 0 0 -102.457 PRESSURE: 189900 -11521 -29.3312 240.83 -29.3312 -11240.1 -182.509 242.769 -171.371 -13354.6 GPRESSURE: 189900 598.061 -170.716 122.97 -40.5852 645.947 -129.256 190.484 -64.3259 -1069.01 PRESSAVG: 189900 702.018 -117.841 107.518 -117.841 635.911 -89.2958 110.242 -80.4036 -1324.59 GPRESSAVG: 189900 700.649 -110.165 108.022 -126.75 636.441 -91.5772 128.96 -110.869 -1325.31 ENERGY: 189900 6439.7981 12253.7620 5103.2414 263.6977 -113610.1987 1279.2748 1.8609 0.0000 35028.2047 -53240.3591 306.8953 -88268.5638 -53057.5768 309.1084 -12038.5802 58.3324 454981.0160 4.4452 3.9272 SMDTITLE: TS CURRENT_POSITION FORCE SMD 190000 -10.0017 -12.2527 5.16868 0 0 -117.466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 190000 -11631.6 -179.265 190.016 -179.265 -11074.7 52.2931 192.265 68.13 -13925.2 GPRESSURE: 190000 528.003 -108.99 267.11 -74.5829 387.557 78.7822 171.557 191.162 -1638.44 PRESSAVG: 190000 664.21 -75.0386 80.3972 -75.0386 586.479 -73.0773 81.4912 -60.0013 -1231.84 GPRESSAVG: 190000 673.697 -79.8739 82.1925 -59.6209 589.731 -74.9729 75.1233 -44.3745 -1223.28 TIMING: 190000 CPU: 4406.02, 0.0230801/step Wall: 4406.02, 0.0230801/step, 37.2487 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190000 6411.6833 12233.2865 5024.2293 246.4515 -113555.3220 1152.4413 1.4987 0.0000 35278.4347 -53207.2967 309.0877 -88485.7315 -53025.7414 309.2031 -12210.4784 -240.9581 455606.7330 6.2819 13.3816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES SMD 190100 -10.4102 -12.6917 5.32129 0 0 -128.139 PRESSURE: 190100 -11769.8 -546.393 -165.435 -546.393 -11388.5 112.855 -157.986 120.238 -14617.4 GPRESSURE: 190100 914.698 -292.68 28.6398 -201.21 903.564 -19.4659 46.1616 -229.546 -2067.7 PRESSAVG: 190100 590.665 -78.9398 48.2377 -78.9398 664.743 -36.176 53.9341 -23.7269 -1356.05 GPRESSAVG: 190100 585.642 -85.8229 45.8492 -83.0264 665.824 -37.9893 51.4174 -23.8498 -1352.11 ENERGY: 190100 6510.8890 12222.5112 5060.8262 249.8006 -113885.5646 1425.9590 1.3022 0.0000 35184.5903 -53229.6861 308.2655 -88414.2764 -53047.8056 309.3853 -12591.8864 -83.1457 455204.5962 -33.5476 -33.5482 SMD 190200 -10.8903 -12.6514 5.23631 0 0 -122.305 PRESSURE: 190200 -11577.7 -153.622 -224.103 -153.622 -11589.3 -36.0267 -212.031 -26.177 -13788.3 GPRESSURE: 190200 972.625 -176.941 -254.684 -83.3459 794.517 36.2608 -16.4204 37.4689 -1568.94 PRESSAVG: 190200 740.814 -142.389 -22.2477 -142.389 697.557 -27.4981 -10.3958 -16.9563 -1403.53 GPRESSAVG: 190200 738.175 -133.766 -31.7561 -146.441 701.132 -27.4481 -3.79418 -16.0739 -1409.41 ENERGY: 190200 6371.6551 12217.4272 5061.3484 239.0952 -113834.3348 1514.2587 1.2144 0.0000 35257.6018 -53171.7339 308.9052 -88429.3358 -52985.7125 309.6158 -12318.4429 66.0675 456218.3385 11.6140 9.9646 SMD 190300 -10.7309 -12.5968 5.15037 0 0 -116.403 PRESSURE: 190300 -11347.6 -233.845 -167 -233.845 -11801 284.81 -154.803 294.308 -13131.3 GPRESSURE: 190300 834.359 -141.719 -140.873 -80.0587 490.866 165.685 -62.2085 321.28 -964.245 PRESSAVG: 190300 569.151 -104.906 -99.0971 -104.906 600.483 12.4572 -88.2326 23.2733 -1195.26 GPRESSAVG: 190300 569.981 -107.027 -84.6438 -106.369 587.674 16.676 -99.9056 22.4125 -1198.66 ENERGY: 190300 6408.9749 12276.1907 5106.7590 250.6622 -113492.3529 1175.8731 1.2557 0.0000 35076.7724 -53195.8648 307.3209 -88272.6372 -53014.0264 308.7250 -12093.3214 120.3268 456655.0954 -8.5434 -13.6669 SMD 190400 -10.1261 -13.1359 5.07081 0 0 -110.945 PRESSURE: 190400 -11464.4 -165.29 -151.564 -165.29 -11891.4 49.2476 -133.501 54.3019 -12543.7 GPRESSURE: 190400 858.237 -77.3564 -113.071 102.602 825.788 155.242 32.7427 -87.1768 -604.472 PRESSAVG: 190400 532.783 -139.319 25.1831 -139.319 548.78 8.22634 38.1436 13.6903 -1106.66 GPRESSAVG: 190400 532.272 -141.692 19.0927 -138.103 558.287 10.178 41.0981 10.4629 -1111.4 ENERGY: 190400 6329.2254 12190.9100 5117.6980 250.0519 -113649.5290 1482.0354 2.4694 0.0000 35153.1625 -53123.9764 307.9901 -88277.1389 -52934.7941 308.3867 -11966.5115 359.8511 455311.3770 -8.3648 -6.9465 SMD 190500 -10.3643 -13.1605 4.9252 0 0 -100.898 PRESSURE: 190500 -11652.4 14.6778 102.243 14.6778 -10984.3 87.9001 115.629 87.5038 -12806.9 GPRESSURE: 190500 801.374 -180.635 181.175 -7.37119 997.266 67.6138 328.911 246.861 -751.463 PRESSAVG: 190500 595.109 -145.447 -74.751 -145.447 535.355 -72.4156 -58.5198 -71.1257 -1122.17 GPRESSAVG: 190500 599.897 -144.185 -68.6922 -144.432 527.9 -77.6119 -60.5992 -61.041 -1120.49 ENERGY: 190500 6393.1121 12310.1606 5056.1072 246.5245 -113298.3459 991.1472 1.6420 0.0000 35250.2110 -53049.4411 308.8404 -88299.6522 -52868.4627 308.6939 -11814.5454 349.0591 455288.0188 2.7661 2.4372 SMD 190600 -10.9827 -12.7615 5.01751 0 0 -107.38 PRESSURE: 190600 -11582 133.323 -159.717 133.323 -11948.3 -365.965 -160.86 -363.761 -13478.7 GPRESSURE: 190600 290.834 -73.3602 68.4466 16.1789 265.491 -351.817 230.897 -208.602 -1483.85 PRESSAVG: 190600 554.628 -12.2002 -131.498 -12.2002 659.463 -113.106 -124.26 -112.831 -1286.01 GPRESSAVG: 190600 543.769 -15.3361 -146.465 -8.64086 657.169 -109.079 -113.675 -110.878 -1280.66 ENERGY: 190600 6423.9031 12158.5127 5115.4129 258.9666 -113476.4223 1081.8639 0.6934 0.0000 35373.0808 -53063.9890 309.9169 -88437.0698 -52874.0288 309.0756 -12336.3325 -309.1736 454991.4867 -23.9740 -26.5739 SMD 190700 -11.1405 -12.6446 5.56244 0 0 -145.311 PRESSURE: 190700 -11238.1 37.4941 -174.727 37.4941 -11610.7 -98.7558 -185.248 -85.1785 -12585.8 GPRESSURE: 190700 1047 33.2211 44.9917 89.8024 653.563 -120.807 -44.4871 -44.7193 -646.507 PRESSAVG: 190700 663.997 -81.1853 -113.308 -81.1853 468.567 -108.799 -120.361 -101.795 -1087.89 GPRESSAVG: 190700 670.195 -72.2384 -105.857 -90.6093 479.792 -105.857 -134.253 -112.722 -1093.78 ENERGY: 190700 6339.7993 12226.0173 5050.4779 258.0407 -113436.2149 1198.0479 1.3368 0.0000 35234.8264 -53127.6685 308.7056 -88362.4949 -52940.9683 309.5717 -11811.5268 351.3516 453575.7803 14.8911 18.7349 SMD 190800 -10.9703 -12.4742 5.56419 0 0 -145.503 PRESSURE: 190800 -11683.5 19.6958 -238.256 19.6958 -11349.4 -3.81845 -246.401 16.3522 -12855.4 GPRESSURE: 190800 530.705 -184.12 -65.2939 139.669 717.966 72.0128 -260.103 -87.1616 -1082.77 PRESSAVG: 190800 633.226 -58.7588 -133.764 -58.7588 550.165 -70.4594 -141.236 -54.579 -1165.69 GPRESSAVG: 190800 631.665 -65.1683 -125.285 -55.3413 548.177 -74.4676 -142.309 -53.7004 -1160.34 ENERGY: 190800 6304.8968 12283.6510 5066.3036 243.0878 -113505.2707 1115.4970 1.0098 0.0000 35356.1440 -53134.6807 309.7685 -88490.8247 -52941.5972 309.2764 -11962.7689 55.3008 453972.6240 5.9019 6.5009 SMD 190900 -10.6032 -12.0165 4.90897 0 0 -100.047 PRESSURE: 190900 -11809.5 -366.144 110.232 -366.144 -11364.2 -119.333 111.488 -105.335 -13313.9 GPRESSURE: 190900 457.461 -207.304 118.396 -247.679 857.014 98.0668 135.717 -13.0624 -1135.83 PRESSAVG: 190900 554.174 -103.065 -73.0188 -103.065 677.433 -119.314 -73.3598 -99.4745 -1254.03 GPRESSAVG: 190900 556.656 -106.099 -84.9745 -97.7612 670.576 -115.872 -70.69 -99.0118 -1251.54 ENERGY: 190900 6351.0731 12299.6432 5063.8089 233.3168 -113505.2744 1182.8046 0.8677 0.0000 35206.4399 -53167.3203 308.4569 -88373.7602 -52977.2441 309.1967 -12162.5538 59.5497 455093.2165 -7.4734 -8.1035 SMD 191000 -10.0749 -11.6035 4.8295 0 0 -94.5958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 191000 -12063.4 -241.764 -255.533 -241.764 -11769.3 -48.655 -252.061 -40.0023 -13778 GPRESSURE: 191000 366.332 -178.409 -115.535 -154.277 460.152 91.3386 -69.7698 107.926 -1536.33 PRESSAVG: 191000 498.373 -101.128 -62.3429 -101.128 581.346 -90.5792 -59.0028 -78.0592 -1138.36 GPRESSAVG: 191000 505.39 -97.7773 -59.6628 -108.21 581.73 -84.7014 -53.8372 -71.6349 -1137.65 TIMING: 191000 CPU: 4429.07, 0.0230475/step Wall: 4429.07, 0.0230475/step, 37.1897 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 191000 6458.1903 12277.6070 5054.1304 230.3356 -113521.4931 1142.8646 1.0950 0.0000 35239.7295 -53117.5406 308.7486 -88357.2701 -52931.1574 309.8576 -12536.8655 -236.6155 454485.4519 -19.5452 -16.8427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE AT STEP 191000 WRITING COORDINATES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART VELOCITIES SMD 191100 -9.61699 -11.3791 5.44012 0 0 -137.09 PRESSURE: 191100 -11867 -161.073 -116.51 -161.073 -11691.8 -525.197 -109.799 -519.442 -13182.7 GPRESSURE: 191100 333.198 -203.928 238.723 -168.021 338.123 -263.832 54.5294 -242.632 -993.7 PRESSAVG: 191100 592.271 62.1578 -19.0628 62.1578 568.494 -178.079 -12.0832 -172.465 -1150.57 GPRESSAVG: 191100 583.491 54.2507 -15.1668 65.4046 564.511 -182.236 -13.0509 -181.677 -1148.64 ENERGY: 191100 6459.6627 12330.2758 5055.8175 248.2150 -113403.9307 906.2555 0.9415 0.0000 35172.7377 -53230.0251 308.1617 -88402.7628 -53051.5150 309.1209 -12247.1577 -107.4597 454323.9843 3.3999 -0.2115 SMD 191200 -9.89415 -11.8718 6.03854 0 0 -178.738 PRESSURE: 191200 -11338.1 114.472 -316.117 114.472 -11233 -271.177 -318.319 -259.667 -13584.1 GPRESSURE: 191200 873.74 204.577 -99.2148 104.578 839.06 -235.33 -170.479 -225.159 -1022.88 PRESSAVG: 191200 677.955 50.7489 50.1314 50.7489 506.433 -226.363 53.9536 -218.755 -1113.45 GPRESSAVG: 191200 676.465 55.2423 53.3247 46.7997 512.325 -233.001 53.2522 -213.146 -1116.66 ENERGY: 191200 6344.9963 12316.2263 5010.7572 238.4124 -113716.6147 1272.6288 1.3375 0.0000 35214.8067 -53317.4495 308.5302 -88532.2562 -53126.2742 308.7880 -12051.7227 229.9743 453926.1983 23.6459 24.0421 SMD 191300 -10.0597 -11.8465 6.1057 0 0 -183.473 PRESSURE: 191300 -11764.9 293.815 -397.563 293.815 -11646.3 -345.848 -398.073 -336.565 -13319.8 GPRESSURE: 191300 563.857 178.275 -382.523 301.735 517.042 -254.938 -279.674 -340.419 -790.196 PRESSAVG: 191300 650.706 70.3469 -72.7098 70.3469 414.802 -248.061 -75.6045 -235.352 -1140.31 GPRESSAVG: 191300 657.711 58.4399 -70.7692 71.5698 423.287 -234.906 -68.0051 -244.214 -1141.25 ENERGY: 191300 6348.7300 12229.8325 5069.2293 256.1350 -113543.2684 1128.6465 2.1925 0.0000 35215.4825 -53293.0201 308.5362 -88508.5026 -53102.4072 308.4494 -12243.6788 96.9012 454324.2507 -24.9340 -20.0842 SMD 191400 -10.043 -11.7069 5.46917 0 0 -139.317 PRESSURE: 191400 -11676.4 -99.3794 360.097 -99.3794 -11738 -207.983 355.269 -212.957 -13610.7 GPRESSURE: 191400 691.264 -24.8928 273.619 40.6085 477.931 -185.279 349.683 -271.753 -1234.35 PRESSAVG: 191400 597.184 -57.0189 44.4185 -57.0189 534.784 -197.691 42.3549 -197.706 -1079.97 GPRESSAVG: 191400 587.352 -32.9261 33.4293 -61.7468 531.297 -212.717 35.0129 -188.523 -1079.63 ENERGY: 191400 6448.7995 12308.8777 5049.4555 242.7282 -113433.9934 1071.0906 1.1364 0.0000 35062.4342 -53249.4713 307.1952 -88311.9055 -53064.9356 308.7697 -12341.6865 -21.7178 454242.4538 17.3331 13.0071 SMD 191500 -9.81573 -11.76 5.38427 0 0 -133.488 PRESSURE: 191500 -12126.1 178.24 -149.807 178.24 -11517.8 23.7249 -145.279 12.6293 -13891.5 GPRESSURE: 191500 337.038 184.557 -173.174 148.695 501.952 16.3902 31.936 -80.6558 -1567.36 PRESSAVG: 191500 586.86 -4.23864 55.7869 -4.23864 548.703 -16.427 56.0139 -25.6918 -1230.78 GPRESSAVG: 191500 591.881 -4.68938 65.9499 -9.41228 540.881 -8.23813 55.5197 -35.1908 -1233.15 ENERGY: 191500 6481.0505 12398.1181 5070.8970 239.3654 -113513.1335 1116.2115 1.0122 0.0000 34982.8152 -53223.6636 306.4977 -88206.4789 -53042.4142 309.0827 -12511.7725 -242.7887 454417.9758 -31.7386 -33.4632 SMD 191600 -9.45081 -11.9235 5.70593 0 0 -155.906 PRESSURE: 191600 -11555 80.3155 66.5624 80.3155 -11509.4 -445.165 70.5988 -453.366 -13568.7 GPRESSURE: 191600 628.575 171.396 122.764 47.7184 617.073 -308.764 196.95 -130.968 -1075.78 PRESSAVG: 191600 650.58 104.68 127.485 104.68 568.885 -112.529 131.238 -122.969 -1192.73 GPRESSAVG: 191600 651.765 97.8963 127.426 111.084 570.214 -116.234 119.336 -109.67 -1191.91 ENERGY: 191600 6408.6624 12175.5212 5104.0390 253.3284 -113307.8957 894.3158 1.0221 0.0000 35165.0941 -53305.9126 308.0947 -88471.0068 -53122.2855 308.8615 -12211.0331 56.6229 454483.2106 8.9106 10.0245 SMD 191700 -9.77951 -11.7995 5.54005 0 0 -144.451 PRESSURE: 191700 -11363.9 183.865 199.382 183.865 -11982.2 -101.537 198.83 -106.853 -12893.7 GPRESSURE: 191700 688.667 318.581 257.405 -25.7443 587.701 -35.6241 195.564 -50.5281 -869.153 PRESSAVG: 191700 568.256 16.5031 83.4534 16.5031 640.904 -117.603 83.0195 -121.814 -1255.89 GPRESSAVG: 191700 563.875 10.2053 84.4738 17.5921 648.44 -110.872 94.6405 -123.926 -1256.18 ENERGY: 191700 6413.9479 12338.3071 5031.1823 248.8310 -113752.8851 1355.7574 0.9617 0.0000 35048.8994 -53314.9985 307.0767 -88363.8979 -53128.5029 308.3222 -12079.9407 135.7385 454499.2824 -15.5758 -14.6212 SMD 191800 -10.0368 -12.1694 5.61092 0 0 -149.444 PRESSURE: 191800 -11463.5 282.163 231.605 282.163 -11319.9 -206.542 238.727 -211.553 -13123.7 GPRESSURE: 191800 725.037 225.84 -47.2272 118.614 774.122 -128.739 210.209 -187.777 -959.81 PRESSAVG: 191800 508.653 92.3498 21.2989 92.3498 515.532 -98.0815 24.8496 -103.107 -1087.35 GPRESSAVG: 191800 504.11 85.057 10.1394 91.7453 524.444 -99.2329 29.4524 -104.37 -1092.31 ENERGY: 191800 6365.8368 12335.4843 5062.9801 239.6085 -113739.9213 1316.6937 1.2632 0.0000 35154.8767 -53263.1780 308.0052 -88418.0546 -53072.9309 308.7395 -11969.0517 179.7832 454711.8387 -21.0539 -21.2533 SMD 191900 -9.88643 -12.2657 5.68573 0 0 -154.711 PRESSURE: 191900 -11579.3 154.987 167.54 154.987 -11579.1 -407.291 168.597 -405.705 -12979.5 GPRESSURE: 191900 471.964 117.486 210.508 -32.7593 489.274 -243.162 171.058 -343.957 -886.315 PRESSAVG: 191900 578.553 -1.71079 79.4624 -1.71079 589.013 -91.1403 85.3682 -90.8695 -1167.94 GPRESSAVG: 191900 582.429 2.92055 82.1666 -8.73314 578.764 -102.309 83.0505 -84.1375 -1160.8 ENERGY: 191900 6449.9750 12311.5838 5038.3805 254.4801 -113603.8894 1103.6645 0.4955 0.0000 35199.1395 -53246.1704 308.3930 -88445.3099 -53064.2487 309.2050 -12045.9562 24.9746 453447.8106 -0.1232 0.1303 SMD 192000 -10.2741 -12.1392 5.86123 0 0 -166.974 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 192000 -12216.3 212.131 300.736 212.131 -12832.5 -615.068 303.96 -610.296 -13565.4 GPRESSURE: 192000 -6.41438 108.966 125.805 -57.2101 -277.442 -417.632 343.733 -432.886 -1523.96 PRESSAVG: 192000 651.787 5.93996 125.55 5.93996 552.376 -215.597 126.168 -212.891 -1202.99 GPRESSAVG: 192000 657.145 12.7282 122.353 17.072 553.576 -208.367 128.062 -223.552 -1198.86 TIMING: 192000 CPU: 4452.25, 0.0231774/step Wall: 4452.25, 0.0231774/step, 37.3929 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 192000 6545.4763 12167.3262 5052.0203 255.5901 -113580.7897 1098.7867 0.5769 0.0000 35236.1599 -53224.8533 308.7173 -88461.0132 -53040.6312 309.2589 -12871.3989 -602.6057 455005.6316 0.3922 3.9536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE AT STEP 192000 WRITING COORDINATES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART VELOCITIES SMD 192100 -10.4821 -11.7406 5.78942 0 0 -162.054 PRESSURE: 192100 -11490.3 243.822 -210.679 243.822 -12099.7 -433.055 -209.729 -429.66 -12382.1 GPRESSURE: 192100 798.871 -28.2056 -224.462 -54.5884 714.562 -274.523 -286.044 -275.038 -353.281 PRESSAVG: 192100 629.14 -49.5935 118.404 -49.5935 522.556 -193.348 121.58 -187.621 -1152.55 GPRESSAVG: 192100 623.247 -46.7897 128.13 -47.8828 526.821 -195.468 118.456 -199.496 -1160.06 ENERGY: 192100 6409.2569 12357.4303 5078.9354 262.7466 -113780.4968 1233.5032 1.0380 0.0000 35202.3639 -53235.2226 308.4212 -88437.5865 -53050.0290 308.5562 -11990.7093 386.7174 454641.3296 -0.2850 -3.3307 SMD 192200 -10.0764 -11.3178 5.69994 0 0 -155.906 PRESSURE: 192200 -11571.3 -541.648 101.225 -541.648 -11818 -30.0572 105.705 -27.2349 -13841.6 GPRESSURE: 192200 793.235 -431.987 138.996 -429.991 408.942 -165.454 114.737 -171.593 -1381.3 PRESSAVG: 192200 582.466 -76.2424 136.491 -76.2424 603.521 -175.531 140.362 -172.195 -1230.75 GPRESSAVG: 192200 579.682 -79.3788 129.531 -71.4772 597.876 -174.212 130.575 -159.468 -1224.75 ENERGY: 192200 6486.7899 12264.4734 5081.6959 259.9324 -113448.8363 1040.3863 1.1210 0.0000 35090.5574 -53223.8800 307.4416 -88314.4374 -53040.9417 309.2126 -12410.3147 -59.7086 454229.5652 -14.9209 -15.7293 LDB: ============= START OF LOAD BALANCING ============== 4501.28 LDB: ============== END OF LOAD BALANCING =============== 4501.28 SMD 192300 -9.15123 -11.293 5.9587 0 0 -173.954 PRESSURE: 192300 -11564.6 -300.316 7.24079 -300.316 -12000.5 -47.6421 9.76201 -33.4686 -13895.3 GPRESSURE: 192300 756.484 -247.525 42.3303 -161.453 545.721 -62.1099 -11.6717 20.4835 -1616.2 PRESSAVG: 192300 667.115 -158.687 13.4666 -158.687 681.031 -171.626 17.5447 -167.085 -1296.06 GPRESSAVG: 192300 669.969 -161.483 5.06562 -164.582 683.434 -172.29 16.932 -164.223 -1298.22 ENERGY: 192300 6316.7397 12323.7623 5113.8082 261.7408 -113846.0616 1447.0764 0.9409 0.0000 35115.3671 -53266.6262 307.6590 -88381.9933 -53076.8638 308.5923 -12486.8077 -104.6656 454687.1776 17.3604 18.3952 LDB: ============= START OF LOAD BALANCING ============== 4503.61 LDB: TIME 4503.61 LOAD: AVG 1.53238 MAX 1.57863 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25176 LDB: TIME 4503.61 LOAD: AVG 1.53238 MAX 1.57863 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25176 LDB: ============== END OF LOAD BALANCING =============== 4503.61 SMD 192400 -8.73827 -11.7459 5.73387 0 0 -158.403 PRESSURE: 192400 -11395.9 4.62849 -122.751 4.62849 -11163.5 17.4063 -121.475 36.3953 -13784.3 GPRESSURE: 192400 1040.22 -246.489 -124.394 146.423 1068.58 72.1059 1.16981 89.3212 -1390.22 PRESSAVG: 192400 629.349 -54.4478 87.6604 -54.4478 677.308 -1.08329 90.8524 15.2336 -1399.03 GPRESSAVG: 192400 632.692 -53.9337 94.1184 -50.8101 677.713 3.17928 113.964 14.6328 -1396.11 ENERGY: 192400 6296.5652 12233.6791 5093.0496 236.1333 -113961.8216 1455.9539 2.2129 0.0000 35310.0270 -53334.2007 309.3645 -88644.2277 -53145.1923 309.1184 -12114.5800 239.5271 454612.8154 -30.7920 -28.5686 SMD 192500 -8.82592 -12.3904 5.52025 0 0 -143.631 PRESSURE: 192500 -11478.4 112.484 -154.076 112.484 -11270.9 -250.739 -144.712 -238.206 -13066.7 GPRESSURE: 192500 895.258 -120.846 14.6485 -49.6936 761.702 23.4645 -36.646 5.05804 -757.918 PRESSAVG: 192500 700.589 -110.097 29.8723 -110.097 616.636 -108.674 37.2229 -90.8093 -1273.28 GPRESSAVG: 192500 695.326 -112.952 30.3172 -115.19 611.801 -113.743 27.7698 -93.563 -1275.52 ENERGY: 192500 6334.8047 12220.5210 5062.3479 235.4879 -113754.2426 1376.0651 2.9198 0.0000 35246.4778 -53275.6183 308.8077 -88522.0962 -53089.3746 308.8065 -11938.6743 299.6804 455002.0844 14.6470 10.5340 SMD 192600 -9.39747 -12.151 4.84251 0 0 -96.6112 PRESSURE: 192600 -11205.9 -130.756 273.638 -130.756 -11651.7 -100.12 284.689 -94.6818 -13007.2 GPRESSURE: 192600 1044.41 -77.7424 148.092 -169.287 589.471 -116.349 361.824 90.6052 -882.548 PRESSAVG: 192600 756.257 -18.6686 9.83656 -18.6686 429.163 -94.6561 18.1233 -85.5003 -1196.59 GPRESSAVG: 192600 766.071 -21.6873 4.79271 -12.9162 427.281 -93.4481 11.5301 -82.1002 -1200.78 ENERGY: 192600 6416.2550 12244.8401 5096.3323 255.9573 -113661.7727 1284.9087 2.3549 0.0000 35141.7205 -53219.4040 307.8899 -88361.1245 -53030.7248 308.7346 -11954.9400 250.4450 454242.8017 -3.7224 -2.4761 SMD 192700 -9.57019 -12.7749 4.46614 0 0 -70.531 PRESSURE: 192700 -11443.5 2.17863 -308.008 2.17863 -11966.9 -146.124 -295.56 -128.449 -13606.1 GPRESSURE: 192700 613.398 205.085 -104.571 -101.365 443.686 -114.532 -116.773 -28.5815 -1537.14 PRESSAVG: 192700 786.7 -61.6699 5.0576 -61.6699 543.715 -87.9108 20.7222 -73.6639 -1238.36 GPRESSAVG: 192700 785.116 -57.1038 14.5495 -56.3786 555.86 -93.8995 25.0826 -67.8107 -1238.46 ENERGY: 192700 6453.1723 12367.9447 5093.3527 244.8901 -113466.0118 1052.7143 1.8650 0.0000 35121.6251 -53130.4476 307.7138 -88252.0727 -52945.2104 308.8768 -12338.8132 -160.0199 454983.8098 30.6852 34.1732 SMD 192800 -9.85824 -12.3335 4.66702 0 0 -84.5571 PRESSURE: 192800 -11321.7 -109.846 -23.5886 -109.846 -12036.8 -51.4514 -9.4019 -42.4072 -13347.4 GPRESSURE: 192800 909.409 -215.303 41.3994 -69.1148 627.715 -105.647 -127.095 51.6243 -1150.58 PRESSAVG: 192800 709.416 -93.4641 -88.7263 -93.4641 429.139 -109.901 -74.6992 -101 -1139.02 GPRESSAVG: 192800 703.323 -82.2065 -81.0016 -104.705 424.066 -112.111 -77.3559 -108.769 -1142.07 ENERGY: 192800 6467.8958 12355.7592 5072.8745 273.3329 -113391.6009 994.1119 1.9023 0.0000 35147.5091 -53078.2152 307.9406 -88225.7244 -52891.3362 309.1314 -12235.3082 128.8478 455062.3545 -0.1555 -4.8930 SMD 192900 -9.89948 -12.1285 4.98507 0 0 -106.725 PRESSURE: 192900 -11521.9 90.6403 233.557 90.6403 -12006 -54.4995 247.744 -51.3814 -13227.8 GPRESSURE: 192900 776.499 -110.453 119.587 -124.126 323.645 -176.45 281.044 54.2518 -1044.96 PRESSAVG: 192900 694.012 -99.5097 -25.1885 -99.5097 375.428 -55.0336 -8.94479 -50.291 -982.261 GPRESSAVG: 192900 699.076 -114.11 -41.2602 -97.3895 366.489 -53.8875 -1.1638 -40.8132 -975.226 ENERGY: 192900 6428.4009 12221.2591 5030.2940 253.2067 -113567.3485 1047.0983 1.7600 0.0000 35492.2030 -53093.1264 310.9606 -88585.3294 -52908.9206 309.6500 -12251.8724 18.3944 453870.9993 29.0598 30.1132 SMD 193000 -10.0216 -11.8189 5.60752 0 0 -150.041 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 193000 -11626.1 105.269 138.709 105.269 -11850.4 -195.961 149.891 -191.986 -13530.4 GPRESSURE: 193000 530.121 -16.1875 244.294 -36.7708 513.417 -2.58409 169.09 -163.718 -1457.17 PRESSAVG: 193000 682.647 -97.5009 71.9707 -97.5009 428.778 -104.914 85.9818 -101.569 -1151.05 GPRESSAVG: 193000 682.438 -105.746 77.7918 -97.1627 429.629 -103.273 80.903 -102.543 -1149.2 TIMING: 193000 CPU: 4475.48, 0.0232344/step Wall: 4475.48, 0.0232344/step, 37.4784 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 193000 6366.2439 12278.6217 5048.8044 238.0026 -113342.0530 993.5601 2.2155 0.0000 35321.8614 -53092.7434 309.4682 -88414.6048 -52908.2107 309.3256 -12335.6386 -137.8780 454870.1687 -13.2093 -12.3763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE AT STEP 193000 WRITING COORDINATES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART VELOCITIES SMD 193100 -10.2124 -11.6538 5.69845 0 0 -156.429 PRESSURE: 193100 -11581.6 -103.981 56.9337 -103.981 -11746.8 -353.41 70.36 -340.972 -12920.5 GPRESSURE: 193100 888.651 -168.348 109.404 -9.8529 497.276 -232.796 115.397 -290.625 -774.459 PRESSAVG: 193100 641.209 -84.3114 7.76591 -84.3114 459.132 -56.6476 21.5516 -48.4029 -1056.32 GPRESSAVG: 193100 634.677 -73.2289 5.89751 -80.0429 461.27 -60.9806 23.54 -54.4578 -1059.36 ENERGY: 193100 6370.4424 12188.9608 5128.0563 286.4889 -113700.5930 1329.7198 2.3527 0.0000 35263.4298 -53131.1423 308.9562 -88394.5721 -52948.4744 309.4762 -12082.9587 203.8224 454230.0455 14.6728 12.1950 SMD 193200 -10.0392 -11.7741 5.61844 0 0 -150.939 PRESSURE: 193200 -12109.3 200.811 -135.159 200.811 -11473.9 -87.979 -113.635 -79.6045 -12939.4 GPRESSURE: 193200 401.928 46.3012 -52.8879 243.561 701.468 -6.88405 110.767 27.2015 -776.762 PRESSAVG: 193200 543.416 -125.466 -15.8282 -125.466 426.706 -147.823 5.42495 -138.607 -1097.78 GPRESSAVG: 193200 556.146 -119.63 -10.6488 -127.12 424.959 -142.944 -1.98514 -139.255 -1106.25 ENERGY: 193200 6375.9744 12233.5275 5061.2392 243.5020 -113385.9159 1103.6771 3.6602 0.0000 35267.7041 -53096.6313 308.9937 -88364.3354 -52912.9211 309.7312 -12174.1765 108.8782 454113.8816 -42.5518 -41.7140 SMD 193300 -10.0774 -11.8897 5.53457 0 0 -145.181 PRESSURE: 193300 -11938.6 32.5019 -333.304 32.5019 -12537.1 -626.431 -327.146 -620.004 -13300.1 GPRESSURE: 193300 377.791 -47.7168 -191.197 -47.2277 -283.155 -395.829 -71.5966 -512.973 -1316.74 PRESSAVG: 193300 572.389 -136.438 -122.042 -136.438 519.815 -108.708 -106.724 -102.045 -1087.01 GPRESSAVG: 193300 565.964 -140.775 -116.934 -144.8 517.714 -108.52 -85.8293 -94.6911 -1080.26 ENERGY: 193300 6510.9245 12323.1415 5083.1469 237.3080 -113204.7026 847.2679 1.0490 0.0000 35177.6918 -53024.1730 308.2051 -88201.8648 -52838.6100 309.5723 -12591.9517 -407.3677 454382.3253 1.7310 1.1404 SMD 193400 -10.4427 -11.8969 5.41922 0 0 -137.236 PRESSURE: 193400 -11312.6 77.4677 -311.926 77.4677 -11342.5 -66.5405 -296.729 -58.0386 -12763.5 GPRESSURE: 193400 1188.35 8.01596 -41.4658 73.8751 1037.72 83.7679 -124.521 -230.025 -903.269 PRESSAVG: 193400 669.462 51.3167 -77.7756 51.3167 423.738 -85.8672 -67.1868 -77.7136 -1150.05 GPRESSAVG: 193400 667.682 57.2797 -72.3917 49.1717 431.895 -76.3551 -80.7851 -88.2112 -1145.8 ENERGY: 193400 6383.8162 12408.2763 5086.9428 258.5381 -113728.4531 1383.4132 2.3469 0.0000 35111.1483 -53093.9714 307.6220 -88205.1197 -52910.9448 309.9296 -11806.1992 440.9344 453998.0177 -18.9496 -15.4074 SMD 193500 -10.6716 -11.8667 5.5837 0 0 -148.734 PRESSURE: 193500 -11748.5 386.286 -339.419 386.286 -11287.7 37.4581 -325.933 48.138 -13657.8 GPRESSURE: 193500 364.381 382.005 -255.544 307.892 702.208 19.3465 -313.116 69.7339 -1658.23 PRESSAVG: 193500 706.473 -29.5427 -55.6556 -29.5427 550.121 -59.5694 -43.3524 -48.4574 -1160.07 GPRESSAVG: 193500 711.474 -39.4924 -72.4715 -21.4288 547.941 -69.2975 -32.3479 -40.9972 -1165.26 ENERGY: 193500 6405.5722 12311.7962 5101.5770 238.6054 -113526.0399 1108.6496 1.8847 0.0000 35242.7175 -53115.2373 308.7748 -88357.9548 -52931.0716 309.8650 -12231.2983 -197.2127 455481.7363 32.1745 31.3837 SMD 193600 -10.5406 -12.0823 5.16678 0 0 -119.836 PRESSURE: 193600 -11154.5 -287.085 -17.3604 -287.085 -11811.1 -156.682 -5.05131 -141.012 -13388.3 GPRESSURE: 193600 955.835 -163.6 106.577 -151.488 416.616 -85.1357 -64.3237 27.6711 -1080.86 PRESSAVG: 193600 760.56 -80.5902 -40.0535 -80.5902 483.292 -122.381 -25.8346 -108.68 -1291.03 GPRESSAVG: 193600 749.296 -78.9955 -28.8599 -81.2065 482.3 -119.568 -36.5646 -116.371 -1281.91 ENERGY: 193600 6563.7136 12174.5278 5071.7226 229.0607 -113403.4186 1270.3824 1.9663 0.0000 35083.9269 -53008.1183 307.3835 -88092.0452 -52827.3930 309.1790 -12117.9811 97.1964 455783.1531 -15.7251 -16.7722 SMD 193700 -10.0981 -12.5697 4.7396 0 0 -90.2257 PRESSURE: 193700 -11262.6 20.373 106.919 20.373 -11643.2 -426.517 118.871 -416.094 -13429 GPRESSURE: 193700 758.695 54.7985 75.1674 15.9606 762.752 -374.54 -3.03276 -208.674 -1125.53 PRESSAVG: 193700 725.907 -69.2697 74.4392 -69.2697 470.091 -27.0409 87.7841 -14.3139 -1209.91 GPRESSAVG: 193700 737.591 -75.6606 72.2541 -72.361 471.303 -42.3925 83.1143 4.97813 -1214.89 ENERGY: 193700 6412.2016 12307.3209 5068.4427 241.2547 -113433.9729 1173.3047 1.2782 0.0000 35199.5400 -53030.6301 308.3965 -88230.1702 -52847.2478 309.3923 -12111.6299 131.9716 455360.0115 -4.6372 -1.9994 SMD 193800 -9.92676 -12.6823 4.96451 0 0 -105.922 PRESSURE: 193800 -11450.2 -191.564 305.547 -191.564 -12333.5 -300.21 316.968 -291.379 -13557.9 GPRESSURE: 193800 462.286 23.8847 186.89 -37.4167 192.736 -227.196 242.851 -91.895 -1061.49 PRESSAVG: 193800 807.058 -75.7373 -39.9574 -75.7373 435.877 -1.7854 -27.7743 7.69405 -1302.95 GPRESSAVG: 193800 805.486 -68.297 -39.5745 -69.425 441.703 14.8498 -31.7103 -7.25763 -1305.06 ENERGY: 193800 6408.7763 12249.5262 5070.0843 244.3732 -113569.4823 1254.1791 1.7751 0.0000 35302.0462 -53038.7218 309.2946 -88340.7680 -52850.3225 309.0891 -12447.2007 -135.4892 455347.7770 -20.0064 -19.2892 SMD 193900 -10.0702 -11.7829 5.12742 0 0 -117.31 PRESSURE: 193900 -11231.4 109.641 320.274 109.641 -11260.7 -174.567 329.357 -169.958 -13305.1 GPRESSURE: 193900 676.727 -27.2431 29.7134 15.4426 767.131 -155.068 81.4269 -84.606 -1012.61 PRESSAVG: 193900 650.25 -40.4395 90.352 -40.4395 513.379 -36.6362 100.059 -32.1599 -1186.2 GPRESSAVG: 193900 650.995 -36.1137 94.1045 -47.8456 506.032 -45.395 104.533 -35.7296 -1184.78 ENERGY: 193900 6455.9919 12176.7830 5047.2722 256.9541 -113166.4929 1177.9346 0.9506 0.0000 35069.6301 -52980.9763 307.2583 -88050.6064 -52794.1456 309.8255 -11932.3915 143.7495 455704.4276 -7.5233 -9.2512 SMD 194000 -9.89984 -11.7668 5.39663 0 0 -136.084 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 194000 -11589.3 -415.997 337.249 -415.997 -12320.7 -30.3459 354.634 -22.94 -13218 GPRESSURE: 194000 438.592 -297.593 217.354 -401.283 251.723 -39.2122 23.3391 -58.8495 -819.42 PRESSAVG: 194000 670.698 -24.527 142.733 -24.527 495.853 8.25808 155.945 15.2852 -1188.06 GPRESSAVG: 194000 665.78 -27.3316 137.622 -25.983 501.642 4.63062 163.81 24.6987 -1191.75 TIMING: 194000 CPU: 4498.72, 0.0232406/step Wall: 4498.72, 0.0232406/step, 37.482 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 194000 6398.3537 12158.5751 5017.6710 258.0992 -113541.1376 1110.4923 2.6225 0.0000 35482.9828 -53112.3409 310.8798 -88595.3237 -52921.1582 309.5533 -12375.9795 -43.0347 455673.6707 -7.1690 -8.1084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE AT STEP 194000 WRITING COORDINATES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART VELOCITIES SMD 194100 -10.0732 -12.4893 4.78208 0 0 -93.4551 PRESSURE: 194100 -11745 193.443 85.0195 193.443 -11843.6 -61.9919 93.0979 -45.7539 -13230.8 GPRESSURE: 194100 434.459 5.37806 84.6759 106.151 431.458 -11.9435 79.6003 -9.21088 -937.812 PRESSAVG: 194100 615.957 -16.5979 100.63 -16.5979 471.623 -17.3871 115.386 -4.00766 -1141.65 GPRESSAVG: 194100 614.17 -19.8599 95.3923 -20.9945 467.473 -10.6175 103.169 -3.99396 -1135.63 ENERGY: 194100 6361.6300 12212.8588 5095.7723 261.3838 -113428.5189 1265.4821 1.7997 0.0000 35002.1052 -53227.4870 306.6667 -88229.5922 -53035.8124 309.1086 -12273.1154 -23.9649 455911.2745 -18.0246 -17.9949 SMD 194200 -10.5575 -12.4226 5.02399 0 0 -110.332 PRESSURE: 194200 -11639.9 -140.47 211.23 -140.47 -11848.7 -189.143 218.159 -190.003 -13022.5 GPRESSURE: 194200 332.585 92.9827 15.9259 -52.7267 382.501 -127.989 65.1719 -272.207 -985.583 PRESSAVG: 194200 585.126 -58.4155 75.3593 -58.4155 672.142 0.650734 82.4605 7.46572 -1117.92 GPRESSAVG: 194200 590.784 -50.2756 76.6461 -47.0216 671.601 2.23839 87.7741 -0.341442 -1125.16 ENERGY: 194200 6342.3040 12227.3135 5102.7852 230.1789 -113428.3845 1096.9169 1.7348 0.0000 35093.9299 -53333.2213 307.4712 -88427.1513 -53140.4603 308.0602 -12170.3481 -90.1655 456042.1970 46.4505 45.7413 SMD 194300 -10.727 -12.0025 5.51043 0 0 -144.199 PRESSURE: 194300 -11736.6 100.075 364.263 100.075 -11905.5 -180.304 365.613 -175.774 -13255.2 GPRESSURE: 194300 540.366 159.064 71.3885 21.9204 432.278 -133.101 149.871 -237.638 -1223.46 PRESSAVG: 194300 703.03 -33.5696 227.369 -33.5696 537.236 -121.15 231.244 -117.825 -1241.74 GPRESSAVG: 194300 706.67 -34.0979 215.199 -33.1902 535.823 -126.631 228.91 -108.068 -1243.92 ENERGY: 194300 6353.0669 12348.0007 5048.8076 249.9969 -113472.2465 1061.3450 1.0952 0.0000 35097.3143 -53312.6199 307.5008 -88409.9342 -53129.2132 307.8073 -12299.0830 -83.6054 455890.5606 -0.4912 -0.4764 SMD 194400 -10.1537 -11.6866 5.40434 0 0 -136.897 PRESSURE: 194400 -11712.3 43.6993 103.113 43.6993 -11394.8 -392.892 104.083 -387.582 -13221.2 GPRESSURE: 194400 522.442 -16.8545 55.1023 7.49987 959.041 -153.15 -63.2679 -247.213 -893.747 PRESSAVG: 194400 577.073 34.1994 175.553 34.1994 650.716 -75.5431 176.751 -68.1882 -1213.94 GPRESSAVG: 194400 572.185 20.6481 187.791 32.9608 644.441 -65.0493 172.154 -69.4129 -1206.34 ENERGY: 194400 6405.7843 12215.0399 5073.5523 264.2443 -113720.7669 1348.3156 1.6089 0.0000 35146.3111 -53265.9106 307.9301 -88412.2217 -53079.9702 307.9225 -12109.4373 195.9120 455090.1821 4.6152 3.4301 SMD 194500 -9.53158 -11.9318 5.37853 0 0 -135.174 PRESSURE: 194500 -12073.7 128.39 243.559 128.39 -12001.7 -405.026 245.381 -384.964 -13070.3 GPRESSURE: 194500 124.593 166.358 59.6082 84.3067 238.547 -288.808 36.9057 -325.231 -1126.18 PRESSAVG: 194500 597.533 -67.8653 133.408 -67.8653 451.885 -148.91 133.55 -136.986 -999.541 GPRESSAVG: 194500 593.979 -64.9962 141.423 -77.8565 464.044 -163.622 141.308 -148.055 -1007.3 ENERGY: 194500 6499.6690 12248.8339 5099.6120 241.5278 -113369.0332 1030.3745 1.7927 0.0000 34957.2129 -53290.0104 306.2734 -88247.2233 -53105.1572 307.5143 -12381.8899 -254.3477 455504.3619 16.6259 16.9069 SMD 194600 -9.4252 -12.5103 5.07326 0 0 -114.033 PRESSURE: 194600 -11990.1 -265.501 153.901 -265.501 -11819 -397.75 155.196 -370.43 -12842.8 GPRESSURE: 194600 208.748 -222.366 41.9215 -339.807 347.628 -147.828 -54.3013 -141.834 -937.899 PRESSAVG: 194600 596.77 -35.0835 25.6173 -35.0835 536.79 -263.039 26.4015 -240.288 -1072.24 GPRESSAVG: 194600 600.164 -25.3552 23.3508 -37.0579 537.504 -248.442 27.6185 -239.332 -1070.54 ENERGY: 194600 6409.9012 12211.5768 5088.5530 234.9445 -113575.8596 1180.5100 2.1979 0.0000 35242.8932 -53205.2830 308.7763 -88448.1762 -53017.0490 308.7013 -12217.2901 -127.1741 454817.0020 20.4389 22.3771 SMD 194700 -10.0451 -12.569 5.23436 0 0 -125.295 PRESSURE: 194700 -11604.2 -249.171 -15.6308 -249.171 -11757.1 -483.257 -9.77085 -456.395 -13069.7 GPRESSURE: 194700 625.246 -353.995 153.764 -363.254 572.126 -452.474 42.6169 -233.129 -975.298 PRESSAVG: 194700 582.607 -19.1458 20.7442 -19.1458 550.335 -176.429 24.4933 -148.047 -1217.53 GPRESSAVG: 194700 574.985 -20.7926 20.9108 -13.181 552.83 -174.645 33.452 -146.123 -1214.04 ENERGY: 194700 6401.3006 12225.3442 5127.5760 249.9042 -113566.0908 1382.1136 2.8562 0.0000 35058.0717 -53118.9241 307.1570 -88176.9959 -52931.8493 308.6572 -12143.6749 74.0246 455849.7290 -28.1963 -28.7404 SMD 194800 -10.611 -12.7673 5.67591 0 0 -156.044 PRESSURE: 194800 -11350.9 9.56839 -33.1767 9.56839 -11747.1 -516.202 -29.6353 -491.017 -13280.9 GPRESSURE: 194800 727.943 104.325 -53.2434 51.6395 754.176 -194.212 170.392 -333.482 -1004.11 PRESSAVG: 194800 699.51 42.0731 54.339 42.0731 550.849 -177.378 58.2633 -155.289 -1241.54 GPRESSAVG: 194800 700.31 31.9877 60.9012 36.7843 552.086 -175.644 50.7941 -158.184 -1247.94 ENERGY: 194800 6411.4481 12321.4139 5071.6163 238.3458 -113383.4183 1188.5124 2.3467 0.0000 34984.5006 -53165.2345 306.5124 -88149.7351 -52980.2925 307.9204 -12126.2901 159.3365 456689.3034 2.9383 1.4852 SMD 194900 -10.5957 -12.8994 5.08254 0 0 -114.886 PRESSURE: 194900 -11211.2 -427.822 44.6586 -427.822 -12173.7 -188.496 48.1982 -163.54 -13590.4 GPRESSURE: 194900 882.192 -180.35 144.777 -136.494 319.81 -33.8726 1.36822 10.6081 -1255.29 PRESSAVG: 194900 665.075 -46.9445 73.439 -46.9445 542.542 -205.817 74.5703 -179.663 -1140.16 GPRESSAVG: 194900 666.319 -32.3756 65.0888 -48.6479 529.726 -212.875 67.6372 -175.565 -1128.53 ENERGY: 194900 6371.5328 12267.9745 5093.8518 248.5997 -113447.1966 1004.5226 1.8184 0.0000 35247.8725 -53211.0243 308.8199 -88458.8968 -53025.7031 307.9992 -12325.1090 -17.7638 455719.6588 22.4845 22.5051 SMD 195000 -10.4069 -13.3407 5.06685 0 0 -113.866 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 195000 -11275.9 -504.321 356.627 -504.321 -11772.4 14.8721 355.021 38.6057 -13966.3 GPRESSURE: 195000 859.309 -208.663 270.534 -196.902 405.123 59.5735 250.837 63.4351 -1594.66 PRESSAVG: 195000 768.834 -94.1883 -11.1722 -94.1883 432.865 -150.017 -8.26593 -126.281 -1256.01 GPRESSAVG: 195000 765.782 -102.688 -15.5262 -80.91 431.025 -145.929 2.0092 -136.483 -1256.04 TIMING: 195000 CPU: 4521.89, 0.0231685/step Wall: 4521.89, 0.0231685/step, 37.3592 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 195000 6458.7487 12194.6130 5081.6834 241.7561 -113730.6923 1217.2646 1.3543 0.0000 35296.1992 -53239.0730 309.2433 -88535.2722 -53056.0503 308.4392 -12338.2221 -110.0743 453581.3103 -18.1041 -19.7438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES SMD 195100 -10.4746 -12.9951 5.01886 0 0 -110.601 PRESSURE: 195100 -12063.4 -628.756 -42.5014 -628.756 -11430.6 -290.664 -33.4365 -271.823 -13681.2 GPRESSURE: 195100 204.428 -412.197 -72.0868 -392.719 263.211 -182.581 -4.81093 -311.393 -1564.29 PRESSAVG: 195100 724.266 -135.861 21.8344 -135.861 542.002 -117.419 24.6492 -94.7684 -1189.55 GPRESSAVG: 195100 732.572 -144.581 26.1547 -141.04 536.203 -121.857 20.8871 -83.0018 -1191.07 ENERGY: 195100 6451.0277 12253.3258 5077.7296 234.2727 -113566.5735 1151.4703 1.7388 0.0000 35214.8303 -53182.1783 308.5304 -88397.0087 -52995.0543 309.0871 -12391.7446 -365.5511 454649.8550 25.5723 25.9030 SMD 195200 -10.1583 -12.4264 5.20774 0 0 -123.794 PRESSURE: 195200 -11275.8 -331.295 204.831 -331.295 -11402.8 -173.542 212.762 -158.369 -13664.8 GPRESSURE: 195200 689.931 -215.232 135.033 -327.348 464.987 -343.909 91.8718 -80.1065 -1439.85 PRESSAVG: 195200 669.839 -35.3078 66.653 -35.3078 652.426 -194.086 73.9065 -177.947 -1260.64 GPRESSAVG: 195200 668.234 -26.3635 51.0612 -42.968 663.402 -199.531 86.5062 -192.084 -1260.61 ENERGY: 195200 6325.6609 12300.2520 5053.1911 242.4800 -113449.7863 1156.5388 1.7524 0.0000 35236.8324 -53133.0787 308.7232 -88369.9111 -52939.0935 309.3891 -12114.4974 -94.9786 454949.9719 20.5427 23.6753 SMD 195300 -9.88086 -11.8472 5.50897 0 0 -144.792 PRESSURE: 195300 -11932 -228.736 -2.67827 -228.736 -11441 -147.527 2.15267 -143.081 -13633.7 GPRESSURE: 195300 515.475 -37.8094 69.7864 -290.735 757.633 -33.9748 20.6382 -41.1716 -1344.97 PRESSAVG: 195300 704.982 -58.3436 79.4976 -58.3436 496.097 -144.557 86.1443 -136.758 -1203.25 GPRESSAVG: 195300 708.022 -53.455 86.6597 -48.3742 504.003 -143.58 65.8585 -118.07 -1207.79 ENERGY: 195300 6392.9977 12135.7433 5094.4360 248.8139 -113563.9669 1161.0450 0.6767 0.0000 35317.7367 -53212.5175 309.4320 -88530.2542 -53024.7413 308.7542 -12335.5796 -23.9538 453853.5986 -0.7222 1.4118 SMD 195400 -10.0111 -11.501 5.11103 0 0 -117.213 PRESSURE: 195400 -11626.6 -42.545 163.313 -42.545 -12263.8 -516.415 173.733 -522.083 -13680.2 GPRESSURE: 195400 659.831 25.8129 -28.1112 -89.8835 168.638 -190.779 39.5508 -287.497 -1561.6 PRESSAVG: 195400 685.797 -78.0349 -41.9453 -78.0349 548.064 -86.9273 -32.8985 -91.1994 -1282.8 GPRESSAVG: 195400 681.358 -85.4034 -40.9969 -88.5363 547.358 -71.1139 -27.835 -88.5525 -1277.97 ENERGY: 195400 6353.4379 12283.5200 5047.8801 242.9651 -113381.0313 1080.8695 1.2678 0.0000 35184.8873 -53186.2035 308.2681 -88371.0909 -52998.5558 309.1268 -12523.5268 -244.3781 455081.5362 -16.3142 -16.4186 SMD 195500 -9.91632 -11.9344 4.98251 0 0 -108.353 PRESSURE: 195500 -11055 -11.5653 267.573 -11.5653 -11158.4 -212.17 275.546 -204.991 -13106.6 GPRESSURE: 195500 1223.07 37.5363 64.5918 45.4054 1384.19 -125.028 -10.9728 -97.4017 -805.14 PRESSAVG: 195500 652.258 35.184 -6.02233 35.184 487.044 -142.641 3.72717 -143.223 -1243.86 GPRESSAVG: 195500 655.333 34.6566 -13.4719 28.5912 481.73 -148.739 18.1157 -150.071 -1251.01 ENERGY: 195500 6365.3584 12226.6169 5048.2988 237.3929 -113833.0320 1510.7875 2.6012 0.0000 35325.7389 -53116.2373 309.5022 -88441.9762 -52930.3090 309.0870 -11773.3297 600.7050 454301.8412 -34.8536 -37.9839 SMD 195600 -10.0456 -12.4676 5.31708 0 0 -131.668 PRESSURE: 195600 -11692 91.9092 270.644 91.9092 -11796.2 -126.911 274.777 -113.898 -14073.7 GPRESSURE: 195600 683.797 -27.7937 36.4364 89.3305 393.166 35.4085 -34.1189 167.528 -1782.66 PRESSAVG: 195600 722.383 143.787 54.8717 143.787 550.238 -125.015 57.5997 -113.458 -1283.76 GPRESSAVG: 195600 716.347 143.424 65.8591 156.125 542.374 -120.907 41.5402 -110.392 -1273.97 ENERGY: 195600 6502.7052 12304.2189 5069.1165 235.8507 -113339.7637 1042.3043 1.6224 0.0000 35130.1053 -53053.8406 307.7881 -88183.9458 -52869.1376 309.0647 -12520.6108 -235.2331 455058.1292 -3.7118 -5.0830 SMD 195700 -10.6594 -12.8182 5.08231 0 0 -115.426 PRESSURE: 195700 -11484.8 309.94 -156.2 309.94 -11568.5 -242.078 -145.647 -230.548 -12986.9 GPRESSURE: 195700 534.89 244.656 105.443 196.123 623.51 -88.9987 -4.25438 -167.46 -889.04 PRESSAVG: 195700 561.193 74.2709 118.502 74.2709 637.705 -83.4617 124.68 -70.8454 -1172.27 GPRESSAVG: 195700 567.382 80.1094 132.251 74.5236 640.746 -82.8702 136.241 -77.9465 -1183.52 ENERGY: 195700 6487.3656 12362.9754 5091.3015 241.9319 -113499.4926 1296.3578 1.1155 0.0000 35057.6591 -52960.7858 307.1534 -88018.4449 -52780.3020 309.5297 -12013.3891 89.7870 454602.2517 8.8765 8.2045 SMD 195800 -11.059 -13.5393 5.26307 0 0 -128.055 PRESSURE: 195800 -11385.7 -176.943 53.5223 -176.943 -11185.7 -33.2665 62.221 -20.5183 -13411.5 GPRESSURE: 195800 735.968 6.78098 -56.3144 -91.1632 1027.95 42.4817 215.864 77.3317 -1116.39 PRESSAVG: 195800 544.369 64.7012 120.602 64.7012 585.05 -14.2319 132.349 -4.09947 -1101.84 GPRESSAVG: 195800 541.715 64.9857 111.255 58.2503 595.05 -28.3325 123.724 -2.59401 -1102.38 ENERGY: 195800 6386.9475 12205.8242 5024.3995 247.0308 -113511.2829 1232.2768 0.9213 0.0000 35489.5246 -52924.3582 310.9371 -88413.8828 -52741.6468 309.8149 -11994.3042 215.8427 455171.5652 9.1921 11.4625 SMD 195900 -11.0191 -13.3344 5.24352 0 0 -126.766 PRESSURE: 195900 -11114.4 -17.8379 -64.7494 -17.8379 -11721 -254.597 -52.4262 -244.538 -13160.3 GPRESSURE: 195900 913.624 -274.618 10.7793 -96.8919 437.07 -81.7628 -29.7575 -121.893 -1060.02 PRESSAVG: 195900 576.385 -57.7193 87.3514 -57.7193 522.648 1.22624 95.4642 14.2846 -1129.85 GPRESSAVG: 195900 579.237 -55.1473 83.9315 -50.6475 521.166 -2.50417 94.2289 19.5245 -1127.9 ENERGY: 195900 6388.6856 12341.9114 4990.7888 249.4169 -113434.9657 1239.4285 1.6893 0.0000 35154.5141 -53068.5312 308.0020 -88223.0453 -52880.7145 310.1065 -11998.5720 96.8923 456099.4851 -10.2720 -9.1654 SMD 196000 -11.1176 -12.4083 5.40173 0 0 -137.828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 196000 -11963.8 -111.78 62.0382 -111.78 -11816.5 -330.378 69.6896 -320.789 -13895.7 GPRESSURE: 196000 392.277 -57.9226 207.8 -220.934 387.665 -148.079 6.96335 -131.045 -1653.14 PRESSAVG: 196000 662.412 -91.0252 199.871 -91.0252 616.797 -33.6432 207.894 -20.0107 -1227.68 GPRESSAVG: 196000 667.056 -107.261 199.151 -94.193 611.275 -19.1794 206.604 -29.3125 -1225.92 TIMING: 196000 CPU: 4545.17, 0.0232812/step Wall: 4545.17, 0.0232812/step, 37.5345 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 196000 6361.2446 12210.2166 5070.3566 263.8888 -113241.2509 1041.2802 0.7842 0.0000 35180.1659 -53113.3141 308.2267 -88293.4800 -52922.8747 308.6467 -12558.6804 -291.0661 456107.4365 17.1778 17.4699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE AT STEP 196000 WRITING COORDINATES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART VELOCITIES SMD 196100 -10.5871 -12.2361 5.63443 0 0 -154.065 PRESSURE: 196100 -11784.2 -418.238 227.219 -418.238 -12340.8 -282.63 234.887 -272.523 -12689.6 GPRESSURE: 196100 590.027 -103.639 324.072 -210.375 215.331 -46.1892 178.334 -63.6812 -615.371 PRESSAVG: 196100 621.989 -51.6016 121.461 -51.6016 508.265 -45.3299 131.208 -34.3403 -1122.75 GPRESSAVG: 196100 616.598 -39.9192 124.105 -55.6516 505.09 -51.5681 139.808 -25.4121 -1122.25 ENERGY: 196100 6395.5705 12279.5221 5021.8354 248.3778 -113325.2345 1241.7701 1.4848 0.0000 35022.6507 -53114.0231 306.8467 -88136.6738 -52930.2074 308.5243 -12271.4962 63.3290 455885.9079 2.4998 -0.1873 SMD 196200 -10.2552 -12.5298 5.32289 0 0 -132.489 PRESSURE: 196200 -11811.7 234.217 40.4903 234.217 -12113 -68.0269 45.2515 -60.667 -12924.7 GPRESSURE: 196200 533.591 216.668 -62.4347 115.636 324.094 160.508 -5.47016 32.3352 -969.322 PRESSAVG: 196200 598.286 -54.8542 21.6991 -54.8542 445.44 -15.0375 26.4371 -3.31676 -1037.71 GPRESSAVG: 196200 595.437 -51.1203 23.9767 -55.1766 442.917 -9.08717 20.4098 -9.05647 -1047.16 ENERGY: 196200 6318.0081 12365.0848 5005.9947 257.8481 -113432.4404 1220.1326 1.9367 0.0000 35250.7718 -53012.6637 308.8453 -88263.4355 -52815.9173 309.1249 -12283.1603 -37.2123 455040.6158 2.0054 -2.9342 LDB: ============= START OF LOAD BALANCING ============== 4594.21 LDB: ============== END OF LOAD BALANCING =============== 4594.22 SMD 196300 -10.376 -12.548 5.39581 0 0 -137.624 PRESSURE: 196300 -11480.4 -169.902 253.339 -169.902 -12264.5 142.696 263.5 138.467 -13164.3 GPRESSURE: 196300 713.438 -274.689 184.658 -248.086 34.7238 68.1151 224.878 209.016 -1199.04 PRESSAVG: 196300 556.311 -100.589 92.2319 -100.589 512.56 -67.4864 98.6166 -65.9439 -1092.09 GPRESSAVG: 196300 547.018 -108.517 90.2026 -91.2004 510.632 -77.5268 98.871 -66.2303 -1094.58 ENERGY: 196300 6502.1585 12344.9907 4998.4664 234.6039 -113491.9322 1200.6475 1.7328 0.0000 35300.7645 -52908.5679 309.2833 -88209.3324 -52727.4883 309.8211 -12303.0858 -150.2934 454823.6422 -7.7411 -12.3101 LDB: ============= START OF LOAD BALANCING ============== 4596.54 LDB: TIME 4596.54 LOAD: AVG 1.53414 MAX 1.58538 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25376 LDB: TIME 4596.54 LOAD: AVG 1.53414 MAX 1.58538 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25376 LDB: ============== END OF LOAD BALANCING =============== 4596.54 SMD 196400 -10.9199 -12.8356 5.34607 0 0 -134.239 PRESSURE: 196400 -11355 -438.961 325.358 -438.961 -11513.6 -251.32 339.594 -262.27 -13140.4 GPRESSURE: 196400 681.168 -380.705 316.857 -220.573 365.456 95.3962 295.862 -179.478 -1149.04 PRESSAVG: 196400 668.417 -48.5237 120.761 -48.5237 488.155 -48.2544 134.892 -55.4823 -1183.26 GPRESSAVG: 196400 670.691 -48.2977 107.492 -45.6735 489.99 -44.1097 139.313 -54.7994 -1176.5 ENERGY: 196400 6426.7694 12134.5542 5108.7496 257.1110 -113515.9067 1208.2894 2.0470 0.0000 35528.4937 -52849.8923 311.2786 -88378.3860 -52660.7033 310.8116 -12002.9975 -34.1376 454754.1491 -8.8966 -5.2740 SMD 196500 -11.0127 -13.4054 5.76514 0 0 -163.424 PRESSURE: 196500 -10769.9 -123.202 352.692 -123.202 -11063.7 -124.364 367.734 -127.799 -12921.7 GPRESSURE: 196500 1183.89 3.44663 230.264 28.0048 629.282 68.4726 277.775 -47.3792 -894.892 PRESSAVG: 196500 660.499 -65.6804 133.988 -65.6804 323.031 -54.9845 146.838 -65.134 -1094.57 GPRESSAVG: 196500 664.835 -53.7884 148.789 -72.3749 323.472 -44.5397 146.451 -67.949 -1089.13 ENERGY: 196500 6505.5075 12239.7192 5064.4769 250.4957 -113336.6427 1209.9065 1.6752 0.0000 35131.6493 -52933.2125 307.8017 -88064.8618 -52749.8015 310.4551 -11585.1192 306.0925 455257.1397 -37.0126 -33.6077 SMD 196600 -10.6195 -13.3021 5.18647 0 0 -123.288 PRESSURE: 196600 -11447.7 -81.9517 352.608 -81.9517 -11672.1 -204.609 368.656 -195.496 -12892.6 GPRESSURE: 196600 542.447 -54.548 204.587 25.0781 229.585 -90.0259 305.485 -153.718 -885.277 PRESSAVG: 196600 574.584 -3.68403 193.399 -3.68403 473.421 -29.6387 211.418 -26.2517 -990.638 GPRESSAVG: 196600 584.999 -7.80822 186.296 -4.44139 480.645 -34.9968 208.631 -24.1127 -983.483 ENERGY: 196600 6448.9930 12200.5140 5059.7023 264.1479 -113033.8765 1096.6789 1.4338 0.0000 35084.4767 -52877.9299 307.3884 -87962.4066 -52692.1580 309.7024 -12004.1033 -37.7483 455546.1116 19.1222 27.3868 SMD 196700 -10.6904 -12.4544 5.13067 0 0 -119.481 PRESSURE: 196700 -11615.9 -43.5974 293.14 -43.5974 -11593.6 -40.9404 304.86 -31.602 -13560.4 GPRESSURE: 196700 517.173 -79.5405 273.1 -317.722 607.409 -39.1907 304.658 -67.0162 -1409.51 PRESSAVG: 196700 587.661 -102.945 199.404 -102.945 428.456 -46.6417 212.279 -35.9964 -1083.1 GPRESSAVG: 196700 581.041 -98.8122 203.622 -116.379 437.157 -49.4856 216.582 -34.5481 -1094.06 ENERGY: 196700 6473.4772 12350.0375 5060.9723 260.6876 -113272.1520 1031.3694 1.1773 0.0000 35302.5802 -52791.8506 309.2993 -88094.4308 -52609.7607 309.7900 -12256.6569 -94.9762 456092.7430 -22.3260 -25.2875 SMD 196800 -10.5306 -12.2806 5.21704 0 0 -125.551 PRESSURE: 196800 -11859.2 -238.404 -65.778 -238.404 -11312.6 -45.1149 -58.2051 -37.8273 -12760.8 GPRESSURE: 196800 881.344 -373.709 95.2275 -389.882 948.351 -106.409 57.7838 -124.074 -474.635 PRESSAVG: 196800 436.452 -95.2988 177.041 -95.2988 637.12 -128.205 185.983 -121.061 -1041.24 GPRESSAVG: 196800 436.3 -107.202 172.858 -76.6792 626.343 -122.366 179.9 -121.616 -1037.24 ENERGY: 196800 6430.6367 12190.5458 5048.4208 243.8298 -113564.5236 1463.4537 0.7647 0.0000 35301.4580 -52885.4140 309.2894 -88186.8720 -52694.0122 310.0726 -11977.5255 451.6869 455024.0247 10.7765 8.4663 SMD 196900 -10.1272 -12.7385 5.15691 0 0 -121.443 PRESSURE: 196900 -12256.1 -107.432 -16.1192 -107.432 -11926 -46.3053 -12.1906 -37.1543 -13262.5 GPRESSURE: 196900 320.397 -95.9626 188.005 -230.108 225.559 6.82077 125.949 -142.134 -1227.34 PRESSAVG: 196900 562.282 -54.7726 190.159 -54.7726 560.539 -85.3901 197.878 -78.3566 -1113.01 GPRESSAVG: 196900 567.248 -46.5619 189.679 -56.5868 557.405 -88.7376 196.218 -80.0251 -1111.08 ENERGY: 196900 6466.8883 12275.1064 5033.2911 237.7320 -113407.0783 1098.2957 0.9874 0.0000 35388.7767 -52906.0008 310.0545 -88294.7774 -52719.3389 309.0671 -12481.5237 -227.1267 455604.3912 3.2701 4.5228 SMD 197000 -10.6216 -12.6322 5.36451 0 0 -135.937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 197000 -11794.6 -168.286 62.8426 -168.286 -11745.1 -228.713 76.0751 -228.357 -13396.8 GPRESSURE: 197000 383.906 -205.149 136.85 -181.264 291.68 -291.116 405.281 -357.054 -1331.78 PRESSAVG: 197000 712.582 -28.8279 104.874 -28.8279 559.531 14.2399 112.915 21.1877 -1252.01 GPRESSAVG: 197000 706.301 -29.5063 109.246 -26.5158 564.42 9.21892 120.168 19.2888 -1263.19 TIMING: 197000 CPU: 4568.4, 0.0232319/step Wall: 4568.4, 0.0232319/step, 37.4485 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 197000 6440.0264 12247.5841 5035.3845 246.4128 -113332.6548 1132.3737 1.1787 0.0000 35456.9479 -52772.7467 310.6517 -88229.6946 -52582.9468 309.8888 -12312.1707 -218.7298 456504.4147 6.7016 2.5086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE AT STEP 197000 WRITING COORDINATES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART VELOCITIES SMD 197100 -11.1953 -12.4635 5.43044 0 0 -140.587 PRESSURE: 197100 -11306.7 -125.818 -267.76 -125.818 -11574.4 -16.0634 -253.824 -13.085 -13343.6 GPRESSURE: 197100 1026.19 -30.0559 -114.981 -88.6845 346.36 -166.39 -90.5108 -48.5719 -1085.86 PRESSAVG: 197100 660.611 -36.2611 73.7523 -36.2611 541.682 -69.5951 86.0752 -65.7955 -1207.59 GPRESSAVG: 197100 658.119 -23.9668 71.0362 -49.0086 537.78 -67.6649 90.8781 -70.133 -1201.7 ENERGY: 197100 6488.5510 12314.8848 5057.6729 252.5292 -113092.0124 1175.7299 0.9163 0.0000 35113.3961 -52688.3322 307.6417 -87801.7283 -52497.8154 310.0131 -12074.9044 95.5646 457212.5044 -1.7671 -1.9333 SMD 197200 -10.9769 -12.5925 5.4145 0 0 -139.549 PRESSURE: 197200 -12010.6 -115.302 54.6106 -115.302 -10856.2 40.3153 70.4648 38.289 -12616.9 GPRESSURE: 197200 615.731 -119.858 32.981 -13.4302 1220.5 -59.0531 38.5534 123.074 -449.777 PRESSAVG: 197200 430.422 -13.359 10.4712 -13.359 585.01 -76.9016 22.312 -80.2736 -1171.17 GPRESSAVG: 197200 432.626 -32.101 11.3677 1.34336 597.177 -83.4659 17.2355 -77.709 -1172.9 ENERGY: 197200 6349.9461 12306.1254 5073.9433 270.2969 -113415.1827 1279.2702 0.9871 0.0000 35364.3119 -52770.3018 309.8401 -88134.6137 -52570.9984 309.8790 -11827.9141 462.1501 455422.8400 -51.9129 -47.6992 SMD 197300 -11.0628 -13.0764 5.02609 0 0 -112.632 PRESSURE: 197300 -11933 -116.494 -106.115 -116.494 -11337.2 -246.019 -97.6085 -246.754 -13672.2 GPRESSURE: 197300 336.445 -55.306 -15.6667 -40.1244 654.171 -206.266 -87.2646 -141.766 -1291.43 PRESSAVG: 197300 614.898 -118.015 100.495 -118.015 622.135 -117.32 113.823 -117.653 -1177.16 GPRESSAVG: 197300 615.181 -116.851 101.434 -125.631 614.157 -118.313 113.223 -108.543 -1175.15 ENERGY: 197300 6432.6162 12121.5192 5035.4441 235.7102 -113154.0153 1178.4047 1.3029 0.0000 35386.2761 -52762.7419 310.0325 -88149.0179 -52573.1638 310.4245 -12314.1280 -100.2725 456529.7649 19.9586 18.0612 SMD 197400 -11.0325 -12.9251 4.83234 0 0 -99.2398 PRESSURE: 197400 -12999.7 214.923 -91.6093 214.923 -12350.1 203.932 -88.287 200.171 -13414.9 GPRESSURE: 197400 -502.642 -68.9708 15.54 95.4393 -4.00344 -157.846 254.294 100.132 -1205.51 PRESSAVG: 197400 492.998 -87.7142 21.0107 -87.7142 625.662 -150.707 27.3732 -151.844 -1097.01 GPRESSAVG: 197400 489.781 -85.7732 19.9808 -81.7423 617.664 -151.509 33.8473 -156.74 -1091.64 ENERGY: 197400 6453.9516 12383.6050 5082.3872 244.5151 -113480.3107 1103.4271 1.5231 0.0000 35517.8445 -52693.0571 311.1853 -88210.9016 -52509.2693 310.9669 -12921.5503 -570.7176 456035.2805 7.2169 5.2702 SMD 197500 -10.9253 -12.5925 4.91109 0 0 -104.781 PRESSURE: 197500 -11620.1 103.56 220.187 103.56 -11083 203.789 219.577 207.997 -12396.9 GPRESSURE: 197500 868.587 111.76 163.033 -37.181 907.99 -107.25 84.8992 -14.9974 -507.875 PRESSAVG: 197500 386.784 -57.3653 -75.9037 -57.3653 616.458 -68.8674 -77.3272 -70.9919 -1069.79 GPRESSAVG: 197500 390.921 -61.8187 -75.9349 -62.5832 618.969 -67.2808 -85.7857 -63.9893 -1080.48 ENERGY: 197500 6389.7110 12341.9387 5015.4921 249.9876 -113249.5160 1266.1373 0.5450 0.0000 35305.9179 -52679.7864 309.3285 -87985.7043 -52488.9822 310.8263 -11700.0064 422.9008 455879.6592 -22.1838 -23.5287 SMD 197600 -10.7027 -12.2604 4.85095 0 0 -100.671 PRESSURE: 197600 -11734.3 -275.232 148.993 -275.232 -11173.9 137.956 144.197 145.132 -12900.7 GPRESSURE: 197600 563.011 -111.317 -62.2812 29.7305 699.75 -166.033 93.4415 92.0421 -1102.05 PRESSAVG: 197600 480.236 -104.494 74.258 -104.494 647.759 -29.6729 71.9577 -22.6122 -1111.3 GPRESSAVG: 197600 480.329 -99.92 86.1615 -110.079 649.853 -28.4514 68.1548 -23.6243 -1115.46 ENERGY: 197600 6452.0275 12209.4975 5009.5502 237.7530 -112918.3943 1037.1620 1.5309 0.0000 35249.6982 -52721.1749 308.8359 -87970.8731 -52537.3744 310.1465 -11936.3022 53.5698 456485.4197 5.5664 4.9076 SMD 197700 -10.5365 -12.3778 4.87719 0 0 -102.564 PRESSURE: 197700 -12148.2 20.5499 190.465 20.5499 -12113 219.073 197.47 224.099 -13416.8 GPRESSURE: 197700 -81.6105 81.8671 -4.77732 -16.8056 -174.976 46.1228 183.124 142.045 -1694.02 PRESSAVG: 197700 534.025 -53.8497 123.925 -53.8497 581.03 -61.6246 123.909 -55.9471 -1166 GPRESSAVG: 197700 529.493 -53.6717 112.68 -48.3354 584.459 -61.1508 131.702 -61.3284 -1155.21 ENERGY: 197700 6485.0784 12304.7769 5044.1569 250.2469 -112987.0028 851.1551 1.8771 0.0000 35375.2455 -52674.4660 309.9359 -88049.7116 -52491.7239 309.8918 -12559.3533 -650.2023 456638.2410 -16.9803 -13.7530 SMD 197800 -10.66 -12.6013 4.95928 0 0 -108.337 PRESSURE: 197800 -11071.7 -130.556 94.4225 -130.556 -11524.5 -42.4204 96.5368 -39.49 -12998.9 GPRESSURE: 197800 811.003 -82.141 105.532 -95.5938 670.432 -29.6786 293.619 65.2438 -1098.83 PRESSAVG: 197800 558.682 -35.6794 -29.6278 -35.6794 518.143 0.252038 -21.7716 1.26618 -1104.95 GPRESSAVG: 197800 567.767 -24.8199 -26.9111 -40.7324 516.671 0.382327 -28.6313 2.41546 -1107.57 ENERGY: 197800 6501.1451 12382.8462 5036.4773 242.8292 -112975.9343 1135.4749 1.4867 0.0000 35060.1067 -52615.5682 307.1748 -87675.6749 -52431.6233 310.0658 -11865.0355 127.5365 456782.7569 -9.3743 -7.7093 SMD 197900 -10.7228 -12.8624 4.96899 0 0 -109.081 PRESSURE: 197900 -11581 -241.573 -355.253 -241.573 -12250.6 139.131 -356.783 139.62 -12989 GPRESSURE: 197900 526.766 -120.898 -258.557 -103.517 -33.9871 137.685 -202.341 44.0967 -1075.75 PRESSAVG: 197900 605.091 -58.3993 -2.19418 -58.3993 508.197 -47.0611 -2.67924 -43.4489 -1118.64 GPRESSAVG: 197900 604.238 -68.9249 1.24933 -54.1138 503.039 -44.712 1.05882 -35.4355 -1114.28 ENERGY: 197900 6390.1483 12325.4977 5120.8137 246.5255 -113275.5530 1195.6812 1.2165 0.0000 35428.3866 -52567.2835 310.4015 -87995.6701 -52378.3494 309.9767 -12273.5364 -194.3239 456298.0466 -1.7846 -2.3335 SMD 198000 -10.8764 -12.8219 5.17801 0 0 -123.673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 198000 -11360.3 -159.887 -33.5047 -159.887 -12157.7 -124.878 -34.507 -124.53 -13480.8 GPRESSURE: 198000 931.916 -63.9941 -139.363 -230.205 406.7 36.8668 104.076 -192.103 -1222.21 PRESSAVG: 198000 602.201 -71.7994 -5.29992 -71.7994 458.084 13.14 -4.94733 17.3303 -987.505 GPRESSAVG: 198000 601.898 -65.2694 -12.6109 -71.9251 462.659 10.5248 -6.12601 1.68934 -985.344 TIMING: 198000 CPU: 4591.53, 0.0231223/step Wall: 4591.53, 0.0231223/step, 37.2655 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 198000 6528.0043 12221.4392 5142.4696 238.3777 -113647.1427 1476.6435 0.7533 0.0000 35576.9806 -52462.4746 311.7034 -88039.4552 -52278.6561 311.7298 -12332.9428 38.8036 455587.7227 24.2598 26.4043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE AT STEP 198000 WRITING COORDINATES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART VELOCITIES SMD 198100 -10.9264 -12.5158 5.08927 0 0 -117.577 PRESSURE: 198100 -12023 70.9319 -401.174 70.9319 -12231.6 56.1301 -404.127 58.3974 -13853.9 GPRESSURE: 198100 536.238 209.341 -209.969 61.843 96.9672 -86.4975 -190.069 -234.233 -1495.18 PRESSAVG: 198100 694.117 49.3399 -74.3524 49.3399 422.366 5.53265 -75.0903 8.26709 -1031.94 GPRESSAVG: 198100 693.647 43.7587 -72.7589 48.5188 423.246 2.8847 -69.8256 14.6022 -1032.08 ENERGY: 198100 6434.8453 12331.6359 5073.9038 233.8478 -113170.7768 1142.0222 0.1374 0.0000 35465.5661 -52488.8183 310.7272 -87954.3844 -52298.5532 312.1135 -12702.8022 -287.3234 456617.4744 28.1794 28.2721 SMD 198200 -10.8997 -12.6161 4.93095 0 0 -106.647 PRESSURE: 198200 -11929.4 40.9803 -4.54223 40.9803 -11710.8 367.795 -8.18211 367.099 -12974.6 GPRESSURE: 198200 465.234 141.76 -83.2639 89.4161 460.874 240.212 -48.0397 94.7616 -728.251 PRESSAVG: 198200 600.714 29.0859 5.60639 29.0859 475.738 10.1278 1.24071 14.3259 -1064.38 GPRESSAVG: 198200 603.363 29.8882 3.40567 33.7817 470.845 9.14702 11.7496 13.2354 -1066.27 ENERGY: 198200 6464.4252 12307.3991 5127.4387 246.0695 -113374.6633 1213.5647 0.6200 0.0000 35588.7503 -52426.3956 311.8065 -88015.1459 -52237.3462 311.4668 -12204.9149 65.9522 455657.1371 4.0243 2.6446 SMD 198300 -11.2336 -12.879 5.18106 0 0 -124.094 PRESSURE: 198300 -11613.9 -127.149 -115.823 -127.149 -11752.2 62.3649 -116.027 59.0854 -13400.1 GPRESSURE: 198300 344.292 -73.945 90.5524 59.3096 289.021 -50.0433 173.677 -37.627 -1279.97 PRESSAVG: 198300 563.514 20.2829 39.743 20.2829 481.24 -65.6124 37.738 -66.7254 -1030.26 GPRESSAVG: 198300 559.633 10.3353 50.2026 23.3221 476.84 -50.2409 23.942 -61.0296 -1031.03 ENERGY: 198300 6453.5559 12346.9721 5107.5690 255.5686 -113319.6201 1106.3864 1.4654 0.0000 35656.3480 -52391.7546 312.3987 -88048.1026 -52202.2411 311.8527 -12255.4401 -215.5515 457078.0353 4.8313 1.8148 SMD 198400 -11.24 -13.3869 5.2971 0 0 -132.226 PRESSURE: 198400 -11475.4 -60.5529 -168.63 -60.5529 -11353.1 -128.954 -173.338 -124.156 -13057.8 GPRESSURE: 198400 637.155 32.6526 -58.9873 -14.2501 634.442 4.48583 96.1167 -68.4158 -1214.35 PRESSAVG: 198400 493.25 16.9001 31.2504 16.9001 527.27 -68.9986 27.8313 -66.5689 -996.953 GPRESSAVG: 198400 495.695 22.9156 27.2711 12.5612 531.49 -74.6002 36.2681 -68.95 -1001.3 ENERGY: 198400 6510.9536 12207.0727 5101.4268 253.3126 -113256.8647 1267.5605 0.4710 0.0000 35507.2148 -52408.8527 311.0921 -87916.0675 -52225.8150 311.7314 -11962.0610 19.0822 456702.2504 7.8555 8.6289 SMD 198500 -10.5908 -13.2312 5.14823 0 0 -121.952 PRESSURE: 198500 -11540.4 -26.2927 160.527 -26.2927 -11673.3 278.668 151.605 292.838 -13096 GPRESSURE: 198500 692.638 16.2536 242.584 108.363 557.726 188.221 160.099 243.065 -836.311 PRESSAVG: 198500 676.894 10.7576 19.9551 10.7576 509.116 -27.3708 13.7134 -17.0282 -1166.56 GPRESSAVG: 198500 679.514 10.549 18.4733 1.67058 520.542 -38.1321 17.3809 -11.7331 -1165.85 ENERGY: 198500 6480.4850 12328.5281 5021.2366 234.6120 -113452.9110 1341.9323 1.4291 0.0000 35601.1405 -52443.5472 311.9151 -88044.6877 -52255.7661 311.6404 -12103.2397 138.0176 456238.3427 6.4836 11.4010 SMD 198600 -10.8756 -12.9157 5.08175 0 0 -117.402 PRESSURE: 198600 -12202.9 -105.425 131.518 -105.425 -11550.4 -127.35 130 -119.155 -13966.3 GPRESSURE: 198600 74.3733 -127.378 207.746 13.9523 478.002 -19.4358 171.678 42.2999 -1394.39 PRESSAVG: 198600 651.54 -46.7943 83.0397 -46.7943 547.462 6.95287 77.5081 15.8158 -1118.5 GPRESSAVG: 198600 656.297 -48.406 71.7316 -39.7403 540.895 11.0311 82.6083 10.6321 -1117.77 ENERGY: 198600 6541.7040 12350.1657 5084.2728 228.4817 -113368.3565 1141.4373 0.6536 0.0000 35555.7906 -52465.8508 311.5177 -88021.6414 -52278.0356 312.2613 -12573.1893 -280.6709 457441.7386 26.8337 26.4737 SMD 198700 -11.1575 -12.7372 5.09671 0 0 -118.511 PRESSURE: 198700 -11344.3 -224.46 61.5344 -224.46 -12010.2 4.21401 55.5362 10.8522 -13491.1 GPRESSURE: 198700 849.83 -249.481 59.8209 -134.392 415.077 250.995 38.0084 50.9928 -889.608 PRESSAVG: 198700 625.916 -52.3128 -47.1133 -52.3128 498.976 10.5105 -49.4824 21.3386 -1077.55 GPRESSAVG: 198700 618.904 -53.0457 -35.7829 -51.6133 501.674 19.9692 -62.0879 25.1663 -1080.79 ENERGY: 198700 6507.5726 12317.5497 5046.1047 238.1217 -113315.4542 1388.3325 1.3323 0.0000 35353.8260 -52462.6147 309.7482 -87816.4407 -52271.5234 311.3854 -12281.8759 125.0999 457099.5512 15.7791 13.2634 SMD 198800 -10.6001 -12.9489 4.99077 0 0 -111.22 PRESSURE: 198800 -11181.4 131.755 11.9213 131.755 -12479.6 -17.9647 11.1923 -19.0456 -13331.5 GPRESSURE: 198800 650.327 -23.8947 9.62314 -151.425 -127.635 25.5416 7.27017 -7.48423 -1306.3 PRESSAVG: 198800 718.303 -110.922 47.0818 -110.922 347.38 -28.3025 44.5348 -26.8781 -1090.27 GPRESSAVG: 198800 716.449 -107.026 45.7614 -113.278 342.26 -31.3451 48.7374 -39.3109 -1086 ENERGY: 198800 6485.3644 12347.4487 5014.9087 252.3114 -112988.6145 955.7092 1.2450 0.0000 35294.8983 -52636.7288 309.2319 -87931.6271 -52452.7790 310.6032 -12330.8468 -261.2020 457421.3085 -8.1966 -9.0967 SMD 198900 -10.7862 -12.9526 5.07505 0 0 -117.145 PRESSURE: 198900 -11490.3 223.17 -105.83 223.17 -11444.1 -7.38517 -103.589 -14.6774 -13455.3 GPRESSURE: 198900 726.58 -88.3714 -146.302 -98.392 598.261 -115.14 -42.034 20.115 -1589.2 PRESSAVG: 198900 758.738 -160.2 0.544223 -160.2 405.94 47.5074 3.62629 45.2387 -1155.62 GPRESSAVG: 198900 761.655 -162.796 -6.23005 -163.45 411.969 36.2228 3.43497 51.5446 -1156.68 ENERGY: 198900 6439.7484 12179.6537 5062.8851 253.2398 -113350.9608 1321.8419 2.4638 0.0000 35431.6105 -52659.5176 310.4297 -88091.1281 -52472.6185 310.5949 -12129.9023 -88.1195 457049.0106 3.0185 5.6492 SMD 199000 -10.7103 -13.2024 4.94829 0 0 -108.408 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 199000 -11607.8 -202.053 -209.548 -202.053 -11587.5 166.645 -205.604 166.297 -13603 GPRESSURE: 199000 802.544 -301.31 -72.1304 -224.617 480.728 7.8987 -73.3176 2.64798 -1661.41 PRESSAVG: 199000 633.668 -144.241 -36.7425 -144.241 505.462 15.3425 -34.4725 9.55687 -1149.47 GPRESSAVG: 199000 634.37 -146.496 -29.3785 -132.589 495.807 28.7399 -31.3687 7.77453 -1159.31 TIMING: 199000 CPU: 4614.85, 0.0233186/step Wall: 4614.85, 0.0233186/step, 37.5754 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 199000 6472.3149 12168.6353 5076.0767 237.7332 -113190.8656 1139.9683 1.7284 0.0000 35375.6400 -52718.7688 309.9394 -88094.4088 -52529.1039 310.8530 -12266.1211 -126.0446 456523.3773 -3.4476 -9.7095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE AT STEP 199000 WRITING COORDINATES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART VELOCITIES SMD 199100 -10.5027 -13.0957 4.63156 0 0 -86.4709 PRESSURE: 199100 -11780.5 266.298 -131.236 266.298 -11589.9 315.463 -132.498 314.22 -12923.9 GPRESSURE: 199100 800.791 25.5982 -73.0634 -1.86624 672.93 230.27 -173.455 232.898 -1055.08 PRESSAVG: 199100 712.547 -75.2732 -113.129 -75.2732 391.034 -5.13345 -114.695 -8.09347 -1173.15 GPRESSAVG: 199100 708.314 -68.1836 -107.356 -81.2347 395.438 -3.5365 -121.266 -1.95571 -1167.84 ENERGY: 199100 6415.2249 12082.0849 5088.8746 259.7818 -113029.4409 1024.0588 1.3692 0.0000 35375.8270 -52782.2197 309.9410 -88158.0467 -52590.2972 309.8244 -12098.0788 139.5474 455747.7505 -23.1887 -21.3635 SMD 199200 -10.726 -12.8438 4.73451 0 0 -93.6934 PRESSURE: 199200 -11633.7 198.341 -250.794 198.341 -11340 183.977 -258.216 183.475 -12567.8 GPRESSURE: 199200 490.427 152.857 -84.6519 166.914 799.657 145.889 -165.869 218.408 -906.275 PRESSAVG: 199200 563.213 -28.3215 -65.6858 -28.3215 529.895 44.5098 -68.9537 43.814 -1088.91 GPRESSAVG: 199200 558.427 -34.7876 -70.7859 -25.4093 535.395 35.1269 -59.2827 45.9097 -1089.85 ENERGY: 199200 6409.8187 12239.7375 5095.3713 237.3323 -113316.2612 1242.5947 1.1768 0.0000 35334.0529 -52756.1771 309.5750 -88090.2300 -52565.9180 309.9818 -11847.1451 127.9364 454750.0113 1.4003 1.3229 SMD 199300 -10.5948 -12.5178 4.89521 0 0 -104.928 PRESSURE: 199300 -11173.2 -316.296 -146.503 -316.296 -11813.9 -193.132 -156.037 -195.551 -13312.4 GPRESSURE: 199300 791.674 -345.257 -8.96519 -218.288 484.919 -46.748 -104.861 -124.466 -1245.74 PRESSAVG: 199300 627.72 -24.9795 2.35011 -24.9795 566.16 20.2702 -6.46388 20.6127 -1233.11 GPRESSAVG: 199300 626.309 -22.9443 3.59568 -19.1048 559.275 24.5017 -12.8885 15.6217 -1219.43 ENERGY: 199300 6367.5670 12307.2428 5070.2641 244.7344 -113221.5674 1205.8987 0.8315 0.0000 35287.9634 -52737.0654 309.1712 -88025.0288 -52550.2836 310.1101 -12099.8511 10.2838 455044.8227 -13.0772 -11.2819 SMD 199400 -10.4337 -12.2493 5.32996 0 0 -135.203 PRESSURE: 199400 -11210.3 -8.3948 -314.154 -8.3948 -11749.9 451.508 -321.223 442.202 -13853 GPRESSURE: 199400 792.04 20.9285 -159.273 -153.105 361.506 368.612 -143.872 309.883 -1733.97 PRESSAVG: 199400 766.942 -109.808 41.9224 -109.808 566.191 -8.54932 32.1183 -17.3839 -1315.46 GPRESSAVG: 199400 763.562 -110.06 41.2282 -118.457 570.116 -16.4312 20.5234 -15.8792 -1317.7 ENERGY: 199400 6465.7432 12193.9696 5119.3444 260.2112 -113037.9411 1089.2886 1.1691 0.0000 35126.3339 -52781.8813 307.7551 -87908.2151 -52598.8107 309.9921 -12271.0446 -193.4735 456083.7582 5.8923 5.3246 SMD 199500 -10.2075 -11.716 5.44906 0 0 -143.548 PRESSURE: 199500 -11661.8 114.932 94.593 114.932 -11858.2 123.628 92.8411 107.476 -13312.6 GPRESSURE: 199500 379.559 130.691 77.6432 71.7621 300.91 254.341 161.634 78.1232 -1384.53 PRESSAVG: 199500 619.429 23.7376 53.6818 23.7376 603.831 25.9408 44.4817 15.2948 -1185.32 GPRESSAVG: 199500 630.616 23.0939 52.2668 20.8668 600.735 32.7543 54.0742 11.4809 -1188.64 ENERGY: 199500 6407.9036 12248.7935 5046.6348 253.1209 -113349.2409 1223.0933 1.2596 0.0000 35439.2757 -52729.1594 310.4969 -88168.4351 -52533.2264 310.1194 -12277.5333 -234.6864 456279.4765 12.6476 14.2382 SMD 199600 -10.0718 -11.3986 5.06031 0 0 -116.607 PRESSURE: 199600 -11859.1 -32.3709 372.447 -32.3709 -11722.7 -148.437 363.2 -157.31 -13260.8 GPRESSURE: 199600 59.3084 -5.65359 379.374 -133.873 350.549 -351.243 221.34 -5.12703 -1374.48 PRESSAVG: 199600 700.477 -80.3981 177.554 -80.3981 572.09 -2.3932 171.567 -13.3131 -1242.9 GPRESSAVG: 199600 695.923 -81.093 173.369 -70.305 570.524 0.188037 160.379 -6.77864 -1235.93 ENERGY: 199600 6498.8298 12237.0289 5056.5810 242.2310 -112989.0887 1018.7593 1.5288 0.0000 35222.3614 -52711.7687 308.5964 -87934.1300 -52533.0101 310.3593 -12280.8380 -321.5410 456685.8491 9.8873 10.1736 SMD 199700 -10.6413 -12.3879 5.15869 0 0 -123.512 PRESSURE: 199700 -11226.1 -179.763 152.462 -179.763 -11416.7 -136.409 143.536 -144.811 -12836 GPRESSURE: 199700 775.863 -250.229 164.326 -145.662 766.297 -211.747 112.054 -348.752 -733.137 PRESSAVG: 199700 603.662 -90.7252 134.635 -90.7252 600.536 15.5748 124.759 7.31034 -1166.21 GPRESSAVG: 199700 606.979 -88.5044 142.627 -102.855 614.239 17.472 134.96 -1.72194 -1179.34 ENERGY: 199700 6419.4145 12264.4548 5064.8731 233.9437 -113368.0508 1377.7901 0.8873 0.0000 35212.0771 -52794.6101 308.5063 -88006.6872 -52607.7499 310.0140 -11826.3036 269.6743 454734.3041 12.6622 13.9588 SMD 199800 -10.6375 -13.191 5.14317 0 0 -122.503 PRESSURE: 199800 -11890.2 -18.2906 609.98 -18.2906 -11301.2 -133.118 602.349 -140.197 -13409.1 GPRESSURE: 199800 509.042 -50.9995 535.258 -8.46836 888.73 -73.7751 353.04 -142.358 -1081.06 PRESSAVG: 199800 599.487 -0.356403 58.1657 -0.356403 520.956 -98.6781 49.6995 -106.335 -1152.12 GPRESSAVG: 199800 604.038 0.792605 58.4401 7.20009 517.667 -104.112 45.1184 -97.0385 -1151.17 ENERGY: 199800 6351.2448 12324.7830 5118.5040 260.4576 -113258.9562 1192.8830 1.1221 0.0000 35254.7133 -52755.2485 308.8799 -88009.9617 -52569.6292 310.3907 -12200.1745 105.5714 455434.3974 -10.5585 -9.8213 SMD 199900 -11.035 -12.6944 5.03381 0 0 -114.974 PRESSURE: 199900 -12050.5 51.945 134.076 51.945 -12172.7 -86.7249 132.098 -84.2837 -14174.7 GPRESSURE: 199900 232.809 -163.953 74.601 -50.4546 89.0766 -106.452 201.321 20.6159 -1716.12 PRESSAVG: 199900 617.058 -18.4719 143.365 -18.4719 564.017 -41.5279 139.449 -43.5601 -1154.09 GPRESSAVG: 199900 609.626 -13.7757 142.945 -25.2812 559.594 -36.5579 133.526 -48.5841 -1152.3 ENERGY: 199900 6413.3886 12353.0743 5090.5982 252.5660 -113374.3493 1199.4729 0.8119 0.0000 35376.0838 -52688.3536 309.9432 -88064.4374 -52495.7834 310.3050 -12799.2860 -464.7455 455678.0786 8.9931 5.6396 SMDTITLE: TS CURRENT_POSITION FORCE SMD 200000 -11.0706 -12.3322 5.71286 0 0 -162.224 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 200000 -11639.3 113.549 392.014 113.549 -10929.6 170.629 392.255 178.361 -12857.7 GPRESSURE: 200000 885.128 -259.333 267.807 -192.234 1080.39 78.7778 346.622 136.797 -684.468 PRESSAVG: 200000 627.069 -96.2933 53.2925 -96.2933 656.692 -17.6821 52.4004 -12.1953 -1207.11 GPRESSAVG: 200000 635.42 -90.9009 52.1378 -95.5663 655.508 -17.819 54.9361 -3.2835 -1204.2 TIMING: 200000 CPU: 4638.16, 0.0233176/step Wall: 4638.16, 0.0233176/step, 37.5673 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 6436.2724 12416.4044 5033.6063 257.5702 -113264.1796 1090.4236 0.4724 0.0000 35416.1282 -52613.3022 310.2941 -88029.4304 -52432.3402 311.2455 -11808.8486 427.0180 453865.2161 25.5495 28.9090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES SMD 200100 -10.9026 -12.341 5.44925 0 0 -143.978 PRESSURE: 200100 -11627 -25.5682 -92.5734 -25.5682 -11553.3 250.557 -102.352 273.304 -13931.1 GPRESSURE: 200100 639.071 -162.008 -31.5247 -51.3662 604.311 -30.0301 39.3951 -49.3206 -1668.94 PRESSAVG: 200100 690.672 -114.456 103.938 -114.456 616.436 -44.2499 96.1877 -34.0388 -1235.44 GPRESSAVG: 200100 684.446 -113.803 105.987 -114.966 625.649 -53.138 113.056 -32.1266 -1244.02 ENERGY: 200100 6490.7404 12379.1949 5074.3850 243.3801 -113439.8805 1187.8954 1.3186 0.0000 35333.0855 -52729.8807 309.5665 -88062.9661 -52546.0572 310.8670 -12370.4574 -141.8523 454145.0419 23.8882 22.0249 SMD 200200 -10.5511 -12.2408 4.8842 0 0 -104.788 PRESSURE: 200200 -11675.3 -145.547 124.328 -145.547 -11569.8 -114.172 118.911 -93.0522 -13514.8 GPRESSURE: 200200 794.222 21.1475 187.599 94.9181 516.845 -123.716 339.85 -140.705 -1124.91 PRESSAVG: 200200 795.693 -155.442 78.5175 -155.442 610.74 -64.9368 68.6095 -40.9615 -1374.39 GPRESSAVG: 200200 800.162 -165.838 75.4447 -148.683 598.093 -65.5692 59.783 -52.8886 -1363.56 ENERGY: 200200 6485.4204 12418.5693 5061.3041 261.1937 -113598.3611 1298.4064 1.4118 0.0000 35351.0820 -52720.9734 309.7242 -88072.0554 -52534.4441 311.1154 -12253.2793 62.0518 454081.6342 10.6823 11.5639 LDB: ============= START OF LOAD BALANCING ============== 4687.21 LDB: ============== END OF LOAD BALANCING =============== 4687.21 SMD 200300 -10.3265 -11.8727 4.83086 0 0 -101.152 PRESSURE: 200300 -11791.8 -16.5592 -83.6943 -16.5592 -11480.8 281.485 -92.5719 287.047 -12846.4 GPRESSURE: 200300 503.018 23.2987 42.8665 -106.142 338.945 92.2549 -68.9858 83.0921 -932.617 PRESSAVG: 200300 600.983 108.363 186.236 108.363 605.184 -22.8663 181.75 -8.68694 -1233.04 GPRESSAVG: 200300 598.47 110.63 189.653 104.812 603.955 -13.092 179.311 -9.07069 -1239.63 ENERGY: 200300 6436.9643 12358.8176 5044.0977 262.1898 -112967.8458 992.2886 0.6722 0.0000 35085.8778 -52786.9379 307.4006 -87872.8157 -52601.1758 310.2128 -12039.6389 -30.2178 455082.2770 -8.9562 -12.4005 LDB: ============= START OF LOAD BALANCING ============== 4689.51 LDB: TIME 4689.52 LOAD: AVG 1.54014 MAX 1.60854 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26003 LDB: TIME 4689.52 LOAD: AVG 1.54014 MAX 1.60854 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26003 LDB: ============== END OF LOAD BALANCING =============== 4689.52 SMD 200400 -10.5892 -11.7162 4.76444 0 0 -96.6067 PRESSURE: 200400 -11724.4 150.862 17.1042 150.862 -11993.5 477.058 15.145 483.905 -13486.5 GPRESSURE: 200400 239.764 149.463 72.3755 42.4964 88.1519 160.493 -34.6199 185.771 -1367.92 PRESSAVG: 200400 591.465 -80.5022 58.3511 -80.5022 634.918 67.6883 53.678 72.6348 -1238.52 GPRESSAVG: 200400 583.456 -73.4222 48.3981 -90.4249 645.237 55.6504 61.8276 69.2289 -1233.45 ENERGY: 200400 6446.2602 12208.5967 4990.6291 256.7345 -113358.8750 1200.5028 0.7848 0.0000 35451.9965 -52803.3703 310.6083 -88255.3668 -52615.3370 309.4753 -12401.4493 -346.6687 455314.0479 -4.0455 -1.5872 SMD 200500 -10.8038 -12.1222 4.84437 0 0 -102.229 PRESSURE: 200500 -12280 99.5443 237.865 99.5443 -11471.3 70.909 239.201 67.7666 -13652.5 GPRESSURE: 200500 393.964 12.0241 73.2851 126.696 663.092 -291.511 93.3962 -131.188 -1204.11 PRESSAVG: 200500 502.924 -91.3974 -12.0561 -91.3974 699.728 -2.74031 -10.7623 1.45762 -1235.07 GPRESSAVG: 200500 507.926 -100.638 -18.8776 -75.3821 696.984 2.91925 -7.08797 6.53644 -1238.32 ENERGY: 200500 6436.0620 12270.2325 5066.3887 252.6366 -113461.3963 1286.3561 0.4258 0.0000 35351.9677 -52797.3269 309.7320 -88149.2945 -52609.6702 309.9755 -12467.9339 -49.0174 455237.2405 -10.8061 -11.1366 SMD 200600 -10.6735 -12.2161 5.34668 0 0 -137.199 PRESSURE: 200600 -11965 219.984 193.269 219.984 -11868.7 -81.9181 198.467 -89.3152 -13155.2 GPRESSURE: 200600 473.477 4.30694 103.331 80.9239 337.637 -185.269 23.0464 -158.86 -986.407 PRESSAVG: 200600 506.041 -39.137 38.2552 -39.137 666.126 -51.6107 37.918 -54.9781 -1204.14 GPRESSAVG: 200600 505.765 -41.7571 46.1277 -44.3086 659.89 -47.3604 29.297 -57.4278 -1197.55 ENERGY: 200600 6417.5792 12269.4223 5089.1248 254.0463 -113333.1390 1257.6957 0.2586 0.0000 35301.5197 -52743.4924 309.2900 -88045.0121 -52552.4639 310.9514 -12329.6229 -58.4311 455940.2266 -10.6587 -10.6308 SMD 200700 -10.4847 -12.3613 5.08883 0 0 -119.353 PRESSURE: 200700 -11868 245.371 -219.212 245.371 -12092.6 -116.793 -214.76 -117.089 -13580.4 GPRESSURE: 200700 386.837 -18.7121 -246.182 97.6675 111.029 -72.9508 -158.853 -92.9098 -1621.73 PRESSAVG: 200700 483.462 9.77586 -82.0516 9.77586 567.142 -28.4413 -76.6037 -31.408 -1092.28 GPRESSAVG: 200700 483.522 3.74031 -90.2274 14.4729 567.374 -25.0603 -77.0329 -32.7287 -1094.83 ENERGY: 200700 6513.3244 12227.1355 5067.1059 258.9164 -113090.9461 1040.9943 0.4192 0.0000 35195.6829 -52787.3675 308.3627 -87983.0504 -52602.8740 310.8067 -12513.6339 -374.6216 456150.6480 -13.8907 -14.6459 SMD 200800 -10.5361 -11.8762 5.35138 0 0 -137.664 PRESSURE: 200800 -11707.3 146.804 -227.705 146.804 -11189.5 -185.782 -227.574 -179.853 -13154.1 GPRESSURE: 200800 790.57 52.4752 -156.163 33.4044 896.518 73.7355 -5.94393 -105.327 -1176.63 PRESSAVG: 200800 648.541 41.2191 -16.035 41.2191 595.015 -76.2458 -11.479 -72.0112 -1178.17 GPRESSAVG: 200800 653.73 43.0073 -6.60041 37.3682 601.829 -84.4287 -3.80029 -62.3466 -1181.03 ENERGY: 200800 6427.1343 12347.6511 5076.4003 239.3024 -113606.2973 1354.9070 1.0355 0.0000 35335.1780 -52824.6887 309.5849 -88159.8666 -52637.7102 310.0467 -12016.9475 170.1531 454340.2185 21.7940 24.8430 SMD 200900 -10.4488 -11.4804 5.05164 0 0 -116.908 PRESSURE: 200900 -11855.5 -213.732 -242.284 -213.732 -11985.6 -95.4318 -232.879 -96.5164 -13345.4 GPRESSURE: 200900 460.609 -177.669 -121.298 -63.7677 221.389 -30.0481 -26.5268 -85.3004 -1100.61 PRESSAVG: 200900 557.788 -70.309 -38.7043 -70.309 564.28 -54.5842 -33.5992 -53.2257 -1151.93 GPRESSAVG: 200900 551.677 -65.1569 -39.4785 -71.1249 558.935 -39.5799 -31.9572 -69.0263 -1149.01 ENERGY: 200900 6381.5692 12226.0979 5059.0260 264.0720 -113375.0554 1073.4798 1.6288 0.0000 35464.0576 -52905.1240 310.7140 -88369.1817 -52717.9504 310.7620 -12395.4746 -139.5382 455088.6789 -9.9545 -12.8004 SMD 201000 -10.0494 -11.6997 4.87382 0 0 -104.623 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 201000 -11774.9 -96.6971 -4.30807 -96.6971 -11764.5 -183.341 2.84431 -194.296 -13554.3 GPRESSURE: 201000 471.662 -125.223 -123.163 -130.941 209.894 -133.478 19.8135 -338.779 -1376.25 PRESSAVG: 201000 670.467 -34.9247 3.30398 -34.9247 593.468 -98.1879 13.1507 -104.201 -1153.44 GPRESSAVG: 201000 667.054 -31.576 9.43808 -37.4076 587.682 -116.847 -0.972163 -91.3474 -1153.61 TIMING: 201000 CPU: 4661.35, 0.0231837/step Wall: 4661.35, 0.0231837/step, 37.3451 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 201000 6447.2447 12208.2579 5075.6651 261.3088 -113473.4041 1329.6811 1.2308 0.0000 35198.3150 -52951.7008 308.3857 -88150.0158 -52764.0734 309.8994 -12364.5903 -231.5649 455132.5920 36.8312 33.7096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE AT STEP 201000 WRITING COORDINATES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART VELOCITIES SMD 201100 -9.71912 -12.2511 4.60385 0 0 -85.935 PRESSURE: 201100 -11179.5 410.47 -257.856 410.47 -11138.6 -228.118 -255.188 -239.895 -13031.2 GPRESSURE: 201100 1047.55 7.84064 -35.286 136.148 1103.38 -214.793 -100.861 -213.604 -647.902 PRESSAVG: 201100 502.534 75.4534 -28.187 75.4534 635.447 -79.4783 -21.602 -90.2756 -1150.69 GPRESSAVG: 201100 512.629 70.2797 -39.4437 77.5346 632.286 -81.8969 -16.7055 -90.392 -1146.36 ENERGY: 201100 6307.6334 12147.5794 5068.6055 248.4282 -113498.6072 1275.3773 2.5500 0.0000 35402.2204 -53046.2129 310.1722 -88448.4334 -52853.2691 309.7103 -11783.0914 501.0077 454116.6463 -4.2358 -0.4804 SMD 201200 -9.86809 -12.2194 4.63368 0 0 -88.0771 PRESSURE: 201200 -12092 105.054 -245.769 105.054 -11468.5 -74.0598 -242.932 -79.6017 -13708 GPRESSURE: 201200 121.805 -144.185 -155.676 -47.0683 400.375 -151.477 -126.43 -45.8536 -1419.05 PRESSAVG: 201200 488.619 -129.188 -150.981 -129.188 626.823 -16.9763 -149.33 -28.59 -1157.47 GPRESSAVG: 201200 493.198 -126.482 -142.355 -129.619 634.539 -5.46322 -143.767 -30.1463 -1164.16 ENERGY: 201200 6343.8243 12137.4177 5075.0856 251.2817 -113361.2731 1095.6085 1.7690 0.0000 35494.2682 -52962.0180 310.9787 -88456.2862 -52767.9119 309.6823 -12422.8559 -298.9564 455822.3497 -14.0103 -12.1421 SMD 201300 -10.0604 -11.8203 5.14718 0 0 -123.824 PRESSURE: 201300 -12148.7 -98.2859 37.9338 -98.2859 -11765.8 -286.782 46.1431 -295.901 -14126.4 GPRESSURE: 201300 219.204 -303.451 -5.71278 -211.259 315.574 20.1719 16.0239 -93.68 -1656.88 PRESSAVG: 201300 612.759 44.1033 7.34143 44.1033 603.48 19.5658 11.3601 13.0795 -1175.99 GPRESSAVG: 201300 606.588 44.9173 2.92915 41.5253 602.291 17.3807 4.70354 9.65824 -1175.94 ENERGY: 201300 6473.8571 12211.1411 5061.7971 247.1846 -113307.8581 1077.4009 3.0339 0.0000 35262.4676 -52970.9758 308.9478 -88233.4434 -52788.2686 310.1929 -12680.3326 -374.0336 454878.6191 13.4156 10.9799 SMD 201400 -9.93402 -11.9925 5.13534 0 0 -123.071 PRESSURE: 201400 -11684.9 -19.6071 -46.8993 -19.6071 -11519.5 -157.303 -41.3627 -167.024 -13510.9 GPRESSURE: 201400 731.935 -6.07335 -179.519 -25.4353 562.122 -78.113 -70.505 -62.6475 -1172.37 PRESSAVG: 201400 607.198 -4.45147 -53.0377 -4.45147 586.538 -31.8049 -44.269 -40.5718 -1175.28 GPRESSAVG: 201400 607.357 -11.2385 -54.2854 1.87668 588.482 -32.6709 -45.8238 -36.7622 -1174.25 ENERGY: 201400 6375.9880 12270.8132 5027.4671 267.5029 -113476.8350 1255.0014 2.8927 0.0000 35289.1596 -52988.0102 309.1817 -88277.1697 -52802.3326 309.3373 -12238.4182 40.5637 456099.0506 6.1537 7.1958 SMD 201500 -9.88754 -11.6737 4.84652 0 0 -103.074 PRESSURE: 201500 -11408.5 128.284 -44.3333 128.284 -11570.1 4.37198 -33.7706 -8.80972 -13481 GPRESSURE: 201500 887.605 248.531 -15.3292 16.9928 761.259 -37.2085 10.4343 192.608 -1090.45 PRESSAVG: 201500 633.603 -6.75097 -40.4582 -6.75097 479.717 -32.5214 -34.6061 -43.1492 -1222.67 GPRESSAVG: 201500 637.903 0.0575499 -29.8551 -10.9151 478.735 -42.2086 -33.7686 -41.6869 -1225.75 ENERGY: 201500 6421.7448 12278.4802 5052.3606 258.9279 -113632.4488 1424.1058 1.9936 0.0000 35146.8966 -53047.9394 307.9352 -88194.8360 -52865.5473 308.5203 -12153.1802 186.1373 456218.7524 -36.4483 -36.3697 SMD 201600 -10.3035 -11.7617 4.75774 0 0 -96.9744 PRESSURE: 201600 -12068.2 25.3227 51.506 25.3227 -11849.3 -44.1654 58.5699 -57.4666 -14062.7 GPRESSURE: 201600 320.097 -19.8531 -117.61 32.3265 369.111 -34.7381 -126.655 -197.222 -1876.35 PRESSAVG: 201600 723.988 1.90886 -9.48183 1.90886 559.465 -18.7812 -0.245519 -30.246 -1221.79 GPRESSAVG: 201600 715.735 8.91009 -21.704 -9.44796 559.424 -19.6855 9.75603 -23.1148 -1224.35 ENERGY: 201600 6430.1801 12382.2651 5024.9721 229.6478 -113352.1671 1095.2131 0.9077 0.0000 35164.3227 -53024.6584 308.0879 -88188.9811 -52834.8695 308.5838 -12660.0711 -395.7134 456917.6072 20.5548 16.9355 SMD 201700 -9.98759 -11.9998 4.7737 0 0 -98.153 PRESSURE: 201700 -11763.2 182.879 87.8877 182.879 -11206.1 122.046 96.3244 122.392 -13388 GPRESSURE: 201700 627.591 3.58847 -291.482 66.2113 634.984 48.7177 -112.515 -11.3394 -1285.79 PRESSAVG: 201700 646.764 -16.2722 -19.3908 -16.2722 515.206 -15.8151 -14.0375 -20.925 -1160.41 GPRESSAVG: 201700 648.482 -25.1031 -17.5636 -1.93487 514.268 -5.83749 -17.5807 -24.9317 -1162.51 ENERGY: 201700 6419.7759 12270.2313 5054.7917 236.6319 -113203.7088 1093.4251 0.3939 0.0000 35034.0955 -53094.3634 306.9470 -88128.4589 -52907.9201 309.0781 -12119.0819 -7.7381 456310.9782 0.5205 0.0792 SMD 201800 -10.3978 -12.5547 4.39607 0 0 -71.9854 PRESSURE: 201800 -12538.6 -74.7246 252.262 -74.7246 -12228.1 408.573 255.184 413.814 -13633.6 GPRESSURE: 201800 42.822 -91.8557 62.4095 -76.5583 98.7438 164.801 70.6269 132.169 -1687.52 PRESSAVG: 201800 579.857 -1.03129 -75.184 -1.03129 571.837 -44.3787 -72.8147 -42.0411 -1191.98 GPRESSAVG: 201800 574.118 0.747218 -73.7953 -3.60258 577.686 -49.055 -68.941 -44.7723 -1190.09 ENERGY: 201800 6497.4229 12239.5058 5024.5412 238.2098 -113408.1798 1075.1711 0.4776 0.0000 35203.5776 -53129.2737 308.4319 -88332.8513 -52951.3095 308.9076 -12800.0957 -515.3168 456621.4766 -13.4293 -12.7616 SMD 201900 -10.8947 -12.5224 5.04752 0 0 -117.317 PRESSURE: 201900 -11767.6 -75.6226 50.564 -75.6226 -12150.2 -287.736 50.5192 -285.159 -13607.6 GPRESSURE: 201900 594.966 -157.272 85.3442 -42.7148 230.538 -118.032 51.7201 -241.633 -1552.87 PRESSAVG: 201900 743.445 -79.4362 10.9381 -79.4362 498.759 -153.817 12.7433 -146.956 -1220.2 GPRESSAVG: 201900 741.542 -77.1575 14.3636 -78.1991 493.296 -143.352 8.55997 -143.148 -1221.77 ENERGY: 201900 6396.5068 12194.1147 5107.3226 261.5577 -113445.6980 1041.9249 0.1081 0.0000 35325.6502 -53118.5131 309.5014 -88444.1632 -52930.4089 309.5246 -12508.4779 -242.4562 456196.3733 7.3351 4.3556 SMD 202000 -10.1631 -12.0395 4.90962 0 0 -107.805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 202000 -11260.9 -346.266 40.3796 -346.266 -11607.9 -120.88 29.7758 -127.888 -12674.9 GPRESSURE: 202000 610.842 -294.176 16.3983 -330.246 474.949 -139.129 65.9317 65.887 -796.936 PRESSAVG: 202000 627.085 -75.5949 94.3876 -75.5949 548.428 -21.5159 90.8712 -22.4654 -1118.59 GPRESSAVG: 202000 618.387 -75.5036 103.084 -75.1517 557.05 -16.9788 84.2921 -32.2396 -1119.56 TIMING: 202000 CPU: 4684.45, 0.0231033/step Wall: 4684.45, 0.0231033/step, 37.2091 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 202000 6427.0726 12230.9885 5059.4827 270.8906 -113581.4318 1288.1748 1.4900 0.0000 35107.4760 -53195.8565 307.5899 -88303.3324 -53014.0372 309.6454 -11847.8928 96.2850 455210.9999 18.9736 18.6255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 WRITING COORDINATES TO DCD FILE AT STEP 202000 WRITING COORDINATES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART VELOCITIES SMD 202100 -9.41956 -11.6714 4.63284 0 0 -88.6439 PRESSURE: 202100 -11732 345.95 227.147 345.95 -12017.9 46.7143 215.383 27.7107 -13239.3 GPRESSURE: 202100 467.525 189.021 213.488 183.951 111.829 73.0558 131.857 168.998 -1315.81 PRESSAVG: 202100 679.468 -10.4694 151.287 -10.4694 467.739 -50.1773 138.616 -66.2311 -1123.5 GPRESSAVG: 202100 686.806 -17.5448 141.114 -11.6013 463.56 -53.9024 135.823 -53.0851 -1117.74 ENERGY: 202100 6290.0619 12243.1899 5060.9762 267.0878 -113362.4176 1114.1865 2.6323 0.0000 35165.3245 -53218.9584 308.0967 -88384.2829 -53025.4038 308.6975 -12329.7386 -245.4861 456318.1277 7.9035 10.8749 SMD 202200 -9.4556 -12.0161 4.84932 0 0 -103.754 PRESSURE: 202200 -11057.4 176.628 384.386 176.628 -11661.5 -478.318 372.054 -493.774 -13137.2 GPRESSURE: 202200 1093.18 185.511 122.315 101.702 776.608 -311.17 283.33 -95.9903 -656.363 PRESSAVG: 202200 578.792 95.3429 122.071 95.3429 529.637 -132.778 110.735 -149.843 -1112.36 GPRESSAVG: 202200 583.978 105.727 126.307 91.0058 534.59 -135.958 115.711 -148.536 -1115.93 ENERGY: 202200 6421.9315 12383.1008 5017.2365 259.7394 -113783.7704 1414.9307 2.9538 0.0000 35163.2469 -53120.6309 308.0785 -88283.8777 -52935.8694 308.1480 -11952.0130 404.4747 455511.5289 -1.3115 0.8795 SMD 202300 -10.1444 -11.8445 4.84388 0 0 -103.446 PRESSURE: 202300 -11953.6 161.084 -230.397 161.084 -11066.3 -461.138 -238.794 -467.33 -13761 GPRESSURE: 202300 174.496 -48.7243 -125.444 -5.91676 923.955 -105.748 -101.871 -204.561 -1388.4 PRESSAVG: 202300 605.562 -27.8047 143.91 -27.8047 666.283 -118.445 134.923 -129.416 -1233.9 GPRESSAVG: 202300 608.145 -28.0768 132.059 -25.939 655.022 -117.691 137.277 -139.86 -1231.2 ENERGY: 202300 6353.0833 12242.3709 5054.4664 251.3709 -113449.1860 1187.0013 0.9381 0.0000 35182.2782 -53177.6768 308.2452 -88359.9549 -52993.8337 309.4089 -12260.2785 -96.6498 455826.4309 12.6482 10.6575 SMD 202400 -10.8058 -12.1655 5.0613 0 0 -118.622 PRESSURE: 202400 -11298.8 286.238 -294.331 286.238 -10985.1 -260.399 -302.24 -276.375 -13779.1 GPRESSURE: 202400 645.181 240.355 -19.3638 76.4594 1028.21 -56.5899 -135.48 -63.1055 -1243.18 PRESSAVG: 202400 650.248 -59.1343 101.481 -59.1343 591.184 -223.251 95.3764 -235.25 -1153.37 GPRESSAVG: 202400 642.431 -72.159 113.005 -60.2519 596.895 -224.474 87.8989 -224.295 -1153.04 ENERGY: 202400 6477.5947 12252.1422 5027.6028 247.4347 -113572.8666 1325.7212 1.3587 0.0000 35113.8568 -53127.1555 307.6458 -88241.0123 -52949.9503 309.2185 -12020.9940 143.4035 454962.9306 29.3537 28.7620 SMD 202500 -10.5653 -12.1493 4.94805 0 0 -110.822 PRESSURE: 202500 -11583.1 81.3857 -202.901 81.3857 -11824.4 -481.025 -213.26 -492.608 -13094.1 GPRESSURE: 202500 830.89 -61.8303 3.181 -124.292 643.145 -260.24 -226.845 -385.276 -858.33 PRESSAVG: 202500 575.506 -54.3924 146.406 -54.3924 569.039 -233.481 137.667 -247.951 -1166.16 GPRESSAVG: 202500 584.495 -47.4928 142.867 -35.9134 566.434 -230.956 145.755 -261.992 -1164.7 ENERGY: 202500 6478.5420 12177.9495 4993.0399 252.7193 -113627.5841 1360.5800 1.5430 0.0000 35167.8877 -53195.3228 308.1192 -88363.2105 -53009.4559 308.7280 -12167.1621 205.2351 454513.8801 -7.2038 -4.5916 SMD 202600 -10.0053 -11.8607 4.87002 0 0 -105.47 PRESSURE: 202600 -11929.3 -62.2619 136.21 -62.2619 -11951.1 -263.765 136.87 -267.909 -13522.5 GPRESSURE: 202600 398.509 -199.36 36.9512 -103.698 561.546 -106.152 246.916 82.2059 -1229.49 PRESSAVG: 202600 582.996 -78.6713 90.7876 -78.6713 641.954 -180.59 84.0114 -189.726 -1221.53 GPRESSAVG: 202600 580.503 -73.9259 95.3147 -96.73 640.394 -183.461 82.5209 -185.27 -1227.47 ENERGY: 202600 6414.0732 12209.5061 5038.3707 238.0570 -113573.8261 1224.6374 1.4728 0.0000 35183.6177 -53264.0912 308.2570 -88447.7089 -53079.4776 308.8479 -12467.6215 -89.8126 455126.0936 1.1400 -2.1910 SMD 202700 -10.007 -11.7801 5.30087 0 0 -135.475 PRESSURE: 202700 -11423.4 64.1136 297.222 64.1136 -11144.8 -453.065 303.869 -462.366 -13682.4 GPRESSURE: 202700 792.955 86.4246 179.719 148.063 885.329 -85.8363 57.8198 -56.8119 -1331.32 PRESSAVG: 202700 646.661 -75.5285 148.81 -75.5285 664.82 -131.342 152.035 -136.521 -1257.67 GPRESSAVG: 202700 642.306 -77.8916 150.138 -76.6231 663.655 -134.136 152.714 -128.942 -1252.52 ENERGY: 202700 6446.7878 12216.0185 5008.3148 249.6490 -113640.0674 1263.4192 1.5857 0.0000 35311.4116 -53142.8809 309.3766 -88454.2924 -52951.0223 309.0836 -12083.5269 115.6533 455275.1224 17.9364 17.8141 SMD 202800 -10.16 -11.7022 5.18656 0 0 -127.602 PRESSURE: 202800 -11774.9 -95.8055 275.491 -95.8055 -11659.4 -414.68 281.914 -422.395 -13366.5 GPRESSURE: 202800 445.007 -62.0361 209.705 -30.1572 337.797 -67.2044 67.6742 -231.416 -1289.56 PRESSAVG: 202800 532.972 41.206 239.89 41.206 614.93 -154.005 245.728 -161.597 -1176.04 GPRESSAVG: 202800 531.467 39.6022 226.782 40.3678 617.453 -153.342 244.4 -169.521 -1170.74 ENERGY: 202800 6464.8731 12403.8180 4996.7040 245.5707 -113466.6057 1069.0925 0.8557 0.0000 35203.3577 -53082.3338 308.4299 -88285.6915 -52895.2495 309.4842 -12266.9208 -168.9201 455020.2760 -9.3796 -7.2731 SMD 202900 -10.1706 -11.7111 4.76246 0 0 -98.2058 PRESSURE: 202900 -11455.9 -162.562 413.354 -162.562 -11580 -157.644 420.454 -166.625 -13257.8 GPRESSURE: 202900 736.325 41.4263 259.297 -74.409 567.367 31.8225 350.056 -86.3055 -1175.24 PRESSAVG: 202900 563.959 -143.851 42.7248 -143.851 622.017 -197.274 47.608 -204.793 -1162.49 GPRESSAVG: 202900 568.054 -140.133 52.8626 -141.26 624.709 -196.642 54.1362 -211.917 -1165.49 ENERGY: 202900 6450.9433 12244.2455 5064.3621 256.3500 -113569.1029 1172.0754 1.2138 0.0000 35338.8190 -53041.0938 309.6168 -88379.9128 -52853.0016 310.1908 -12097.8957 42.8159 454295.9809 7.8285 9.0921 SMD 203000 -10.2327 -11.44 5.18825 0 0 -127.859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 203000 -11713.9 11.1426 498.037 11.1426 -11191.2 -244.077 501.571 -252.483 -13724.9 GPRESSURE: 203000 636.79 10.9652 310.309 -10.4525 1061.75 -321.345 245.037 -139.282 -1363.82 PRESSAVG: 203000 642.603 -80.1603 120.881 -80.1603 607.969 -51.8974 126.358 -58.9469 -1253.82 GPRESSAVG: 203000 647.235 -81.936 120.186 -76.5816 607.234 -56.9907 119.648 -50.548 -1262.32 TIMING: 203000 CPU: 4707.63, 0.0231812/step Wall: 4707.63, 0.0231812/step, 37.3282 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 203000 6327.2208 12265.6302 5032.6042 245.2326 -113386.6003 1144.2970 1.3775 0.0000 35339.3396 -53030.8984 309.6213 -88370.2380 -52842.4176 309.7226 -12209.9806 111.5754 454392.4661 -1.0822 -2.6183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 203000 WRITING COORDINATES TO DCD FILE AT STEP 203000 WRITING COORDINATES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART VELOCITIES SMD 203100 -9.80822 -11.6156 5.19634 0 0 -128.49 PRESSURE: 203100 -11428.4 -162.039 220.954 -162.039 -11575.7 158.364 224.84 147.104 -13670.7 GPRESSURE: 203100 697.794 -41.6976 -27.9753 -108.637 680.717 -34.6102 218.398 -109.176 -1183.27 PRESSAVG: 203100 446.155 -137.562 144.018 -137.562 618.616 -76.3168 146.657 -87.0608 -1113.16 GPRESSAVG: 203100 446.952 -139.574 152.659 -138.134 617.732 -66.693 145.217 -86.8039 -1097.95 ENERGY: 203100 6513.1359 12210.8740 4983.2981 277.5088 -113372.2773 1209.4544 0.7897 0.0000 35210.7965 -52966.4201 308.4951 -88177.2166 -52787.4338 308.6674 -12224.9368 65.0810 455353.5963 -16.1303 -11.0892 SMD 203200 -9.90822 -11.8762 4.99863 0 0 -114.823 PRESSURE: 203200 -12270.2 40.3921 228.306 40.3921 -12201.1 -145.701 230.424 -171.004 -13665.3 GPRESSURE: 203200 -0.165664 111.598 57.2258 -124.737 310.066 -109.537 6.43014 -181.583 -1350.55 PRESSAVG: 203200 566.729 -144.511 158.37 -144.511 556.571 -38.919 161.951 -56.1829 -1033.2 GPRESSAVG: 203200 562.315 -137.068 155.352 -146.491 552.501 -42.8441 162.647 -62.2526 -1036.74 ENERGY: 203200 6458.0659 12241.8454 5037.9847 258.3598 -113657.2150 1287.5236 1.6484 0.0000 35359.4386 -53012.3486 309.7974 -88371.7871 -52825.9313 310.1660 -12712.2030 -346.8842 455441.7709 30.0334 26.0257 SMD 203300 -10.5938 -11.5594 5.21155 0 0 -129.686 PRESSURE: 203300 -11642.4 -561.788 269.807 -561.788 -11683.5 -265.704 266.241 -283.232 -13524.8 GPRESSURE: 203300 843.315 -348.132 289.871 -340.595 830.493 -277.059 362.707 -147.218 -1018.15 PRESSAVG: 203300 625.754 -267.303 18.6455 -267.303 662.871 -27.0081 16.6988 -46.308 -1210.3 GPRESSAVG: 203300 630.211 -278.468 20.1771 -256.594 666.06 -22.5404 15.6682 -34.6072 -1214.94 ENERGY: 203300 6440.6851 12254.1259 5038.5128 253.6669 -113235.8359 1126.4085 0.9191 0.0000 35275.4657 -52846.0520 309.0617 -88121.5177 -52666.0236 310.4268 -12283.5636 218.5539 455396.2165 26.1087 27.1119 SMD 203400 -10.8197 -11.0952 5.20062 0 0 -128.996 PRESSURE: 203400 -11495.1 -246.391 128.305 -246.391 -12125.8 -68.8214 122.935 -74.8222 -13043 GPRESSURE: 203400 743.216 -61.4923 264.09 -202.173 461.915 96.4001 156.705 43.304 -1013.15 PRESSAVG: 203400 604.215 -242.182 32.3302 -242.182 481.797 -29.0438 27.3275 -42.2398 -1169.6 GPRESSAVG: 203400 593.859 -229.802 21.8187 -241.28 492.851 -25.8532 25.3482 -51.6243 -1169.17 ENERGY: 203400 6466.4765 12191.8826 5061.4072 242.5678 -113601.0708 1362.3980 0.6926 0.0000 35468.1264 -52807.5198 310.7497 -88275.6461 -52616.0240 310.7859 -12221.3064 63.9940 454729.0510 -27.8620 -27.4852 SMD 203500 -10.668 -11.7819 5.12052 0 0 -123.5 PRESSURE: 203500 -11332.2 144.94 -153.71 144.94 -11234.4 -81.1505 -158.207 -89.4252 -12829 GPRESSURE: 203500 895.77 126.09 -71.2528 -4.63886 806.681 -1.61638 -48.9362 -45.4728 -770.221 PRESSAVG: 203500 561.643 -205.664 31.283 -205.664 578.73 37.8866 24.7404 32.824 -1217.84 GPRESSAVG: 203500 563.932 -213.867 31.0512 -209.098 563.873 42.6642 32.0868 30.6895 -1220.07 ENERGY: 203500 6371.6853 12341.7497 5101.9487 261.6291 -113237.5512 1184.2393 0.7847 0.0000 35160.7295 -52814.7850 308.0564 -87975.5145 -52635.0482 311.0146 -11798.5613 310.7436 454562.1643 -25.8218 -30.7565 SMD 203600 -10.3587 -12.2573 5.25872 0 0 -133.171 PRESSURE: 203600 -11736.2 -905.522 367.875 -905.522 -12587.3 130.766 363.578 125.605 -13616 GPRESSURE: 203600 507.739 -635.156 293.486 -454.48 202.96 193.186 209.97 85.8349 -1578.32 PRESSAVG: 203600 662.482 -168.278 77.2233 -168.278 534.28 152.736 71.856 145.69 -1118.61 GPRESSAVG: 203600 670.009 -167.784 73.4073 -177.264 543.611 139.906 69.8989 144.961 -1122.39 ENERGY: 203600 6412.8221 12336.2973 5096.6064 253.8239 -113338.8109 1287.7242 0.6928 0.0000 35210.3578 -52740.4865 308.4913 -87950.8443 -52553.7881 310.5802 -12646.5264 -289.2069 455057.6459 26.0515 30.4104 SMD 203700 -10.3261 -11.7368 4.76148 0 0 -98.6932 PRESSURE: 203700 -11014.6 141.59 112.843 141.59 -11792.9 60.3001 111.039 58.3755 -12796.4 GPRESSURE: 203700 1146.39 67.8371 -45.294 149.12 634.82 11.6468 18.0623 -152.977 -643.06 PRESSAVG: 203700 678.889 -133.982 126.553 -133.982 414.402 -58.8794 124.629 -63.2324 -1125.47 GPRESSAVG: 203700 671.836 -138.808 124.365 -123.355 412.008 -53.9331 124.68 -63.6388 -1124.54 ENERGY: 203700 6387.7865 12271.8369 5043.6774 247.8316 -113519.4297 1358.4191 1.0827 0.0000 35415.7980 -52792.9976 310.2912 -88208.7955 -52601.0382 310.2532 -11867.9544 379.3819 455305.0310 -10.7250 -13.5642 SMD 203800 -10.6962 -11.3645 5.28321 0 0 -135.012 PRESSURE: 203800 -11702.4 -293.807 -125.772 -293.807 -11973.6 152.386 -129.169 152.236 -12721.6 GPRESSURE: 203800 556.201 -193.004 -82.9755 -125.347 550.5 230.646 6.40773 64.8092 -847.505 PRESSAVG: 203800 651.605 -31.3693 8.26755 -31.3693 450.542 76.738 3.43775 75.8889 -1081.3 GPRESSAVG: 203800 642.351 -16.3808 20.1023 -39.4555 454.238 66.6239 2.84385 81.5096 -1081.32 ENERGY: 203800 6421.9160 12286.5580 5057.9128 245.5282 -113444.7805 1325.8570 2.0470 0.0000 35378.1311 -52726.8303 309.9612 -88104.9615 -52535.3124 310.2654 -12132.5116 86.3988 456231.9508 6.9476 5.0897 SMD 203900 -10.9481 -11.6834 5.55693 0 0 -154.099 PRESSURE: 203900 -12184.2 -56.2868 105.759 -56.2868 -12054.3 14.989 101.167 19.9335 -13372.3 GPRESSURE: 203900 502.533 -20.8924 42.9444 -78.18 402.969 -1.8784 136.013 -76.9502 -881.564 PRESSAVG: 203900 764.931 -15.6 121.842 -15.6 429.677 -10.1844 120.188 -7.41704 -1144.24 GPRESSAVG: 203900 778.662 -16.336 127.441 -17.1707 421.133 -1.83582 119.325 -3.74386 -1131.21 ENERGY: 203900 6463.1422 12295.0466 4980.7343 239.9114 -113338.5084 1265.3985 2.8615 0.0000 35448.5778 -52642.8359 310.5784 -88091.4138 -52452.5862 310.6575 -12536.9291 7.9790 455960.8570 16.7884 22.8612 SMD 204000 -10.7944 -12.5493 5.03575 0 0 -117.958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 204000 -11537.3 -209.523 -108.521 -209.523 -11121.3 -55.7919 -107.673 -45.9339 -13335.5 GPRESSURE: 204000 609.66 -168.797 -69.4811 -180.55 613.844 -14.1517 9.24357 -182.295 -1226.07 PRESSAVG: 204000 580.809 -97.9501 75.3799 -97.9501 527.017 143.159 75.5802 148.686 -1134.5 GPRESSAVG: 204000 570.647 -114.786 76.8476 -91.6886 527.902 139.98 71.4939 143.636 -1146.9 TIMING: 204000 CPU: 4730.79, 0.0231534/step Wall: 4730.79, 0.0231534/step, 37.277 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 204000 6396.5354 12216.6716 5054.0309 255.0202 -113467.6823 1354.3826 1.1950 0.0000 35649.9375 -52539.9092 312.3426 -88189.8467 -52347.3869 311.4431 -11998.0419 -0.8552 455852.1701 -8.8918 -16.1154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 204000 WRITING COORDINATES TO DCD FILE AT STEP 204000 WRITING COORDINATES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART VELOCITIES SMD 204100 -10.5456 -13.0338 5.12184 0 0 -124.009 PRESSURE: 204100 -12118.5 -321.605 34.0803 -321.605 -11500.6 275.716 37.5497 274.064 -13206.8 GPRESSURE: 204100 346.653 -118.841 120.918 -177.148 384.267 273.441 48.3786 211.754 -1147.13 PRESSAVG: 204100 555.919 -115.085 91.4481 -115.085 474.156 24.5137 93.7461 27.2213 -1085.72 GPRESSAVG: 204100 552.239 -103.827 75.1371 -116.224 484.952 21.0066 103.461 27.7845 -1087.66 ENERGY: 204100 6455.7333 12326.4926 5039.8609 251.8348 -113207.0394 1184.5671 1.0384 0.0000 35266.9594 -52680.5528 308.9872 -87947.5122 -52496.7766 310.8213 -12275.3259 -138.7366 456215.2654 -18.5471 -16.8242 SMD 204200 -10.6672 -12.7403 5.19074 0 0 -128.866 PRESSURE: 204200 -11604.7 -180.173 22.9758 -180.173 -11485.7 8.593 16.2941 13.4466 -13473.9 GPRESSURE: 204200 872.158 -15.3767 100.156 -142.26 698.531 -46.2247 -48.2791 76.2962 -1191.93 PRESSAVG: 204200 730.931 -101.275 -33.2397 -101.275 487.532 57.7456 -35.4384 57.7739 -1263.08 GPRESSAVG: 204200 736.068 -98.8932 -26.1446 -103.001 482.963 59.5623 -37.7652 45.7941 -1253.25 ENERGY: 204200 6436.0689 12290.1282 5102.4528 244.0889 -113807.3350 1584.2806 1.7761 0.0000 35356.6835 -52791.8560 309.7733 -88148.5395 -52602.9252 310.4213 -12188.1168 126.2540 455994.4087 -14.8730 -11.4064 LDB: ============= START OF LOAD BALANCING ============== 4779.88 LDB: ============== END OF LOAD BALANCING =============== 4779.88 SMD 204300 -10.5241 -11.9424 5.10815 0 0 -123.197 PRESSURE: 204300 -11477.1 -93.3414 395.949 -93.3414 -11528.6 -71.0801 388.922 -64.6538 -12970 GPRESSURE: 204300 935.216 -11.6578 340.622 -14.1963 689.95 -48.7885 254.401 27.8402 -1135.26 PRESSAVG: 204300 707.297 -130.868 20.6613 -130.868 542.273 -54.9149 13.3482 -49.8443 -1173.97 GPRESSAVG: 204300 710.398 -133.177 23.4366 -130.934 538.22 -46.8117 5.03333 -31.9607 -1180.8 ENERGY: 204300 6489.0004 12247.6915 5061.1181 242.1479 -113490.4801 1287.0241 1.1806 0.0000 35262.2304 -52900.0871 308.9457 -88162.3175 -52708.0408 309.7388 -11991.9152 163.3007 455875.0697 25.2011 22.6054 LDB: ============= START OF LOAD BALANCING ============== 4782.18 LDB: TIME 4782.18 LOAD: AVG 1.53612 MAX 1.58413 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2551 LDB: TIME 4782.18 LOAD: AVG 1.53612 MAX 1.58413 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2551 LDB: ============== END OF LOAD BALANCING =============== 4782.18 SMD 204400 -10.4963 -11.3496 5.27676 0 0 -134.981 PRESSURE: 204400 -11626.1 -81.8156 218.83 -81.8156 -11461.7 -197.615 209.837 -185.809 -13354 GPRESSURE: 204400 790 -194.593 91.7904 5.5679 574.955 -184.858 -29.6966 6.83044 -1085.85 PRESSAVG: 204400 649.071 -54.1646 133.964 -54.1646 539.025 -101.685 126.739 -89.5216 -1220.68 GPRESSAVG: 204400 640.429 -63.6954 132.856 -57.7462 530.809 -97.3944 127.873 -91.7123 -1217.46 ENERGY: 204400 6501.8581 12391.4299 5055.0127 258.6370 -113281.3369 1170.3893 0.7112 0.0000 34988.7974 -52914.5013 306.5501 -87903.2987 -52732.7832 308.9091 -12147.2460 93.0338 455635.2124 -10.8598 -15.4087 SMD 204500 -10.5177 -11.425 5.22424 0 0 -131.402 PRESSURE: 204500 -11636.7 60.746 297.92 60.746 -11605.9 -245.198 294.652 -234.234 -13453.8 GPRESSURE: 204500 796.37 119.555 218.052 -47.0719 323.423 -279.095 80.5695 -111.505 -1226.78 PRESSAVG: 204500 697.327 -116.673 66.9284 -116.673 451.479 -23.4119 62.8102 -13.6129 -1150.09 GPRESSAVG: 204500 697.778 -109.245 62.8754 -127.852 456.259 -36.2596 58.7003 -22.1848 -1142.13 ENERGY: 204500 6495.9363 12272.6269 5044.8045 255.0110 -113444.7688 1208.0405 1.5856 0.0000 35081.4312 -53085.3329 307.3617 -88166.7641 -52902.7382 309.0076 -12232.1705 -35.6635 454697.5704 -0.4280 3.9692 SMD 204600 -10.7361 -12.3726 5.15403 0 0 -126.593 PRESSURE: 204600 -11546 79.9637 190.452 79.9637 -11727.8 172.029 194.184 188.745 -13508.7 GPRESSURE: 204600 474.753 -90.8678 -5.27457 -211.929 143.957 37.1133 91.3887 431.924 -1326.16 PRESSAVG: 204600 708.144 -100.946 43.5553 -100.946 491.354 -8.22643 47.6048 4.19809 -1135.38 GPRESSAVG: 204600 714.67 -103.302 50.2138 -94.2402 481.33 -7.18384 57.4736 18.9273 -1137.03 ENERGY: 204600 6428.6977 12263.1821 5046.7719 247.2266 -113382.9440 1155.8215 1.3482 0.0000 35162.6857 -53077.2103 308.0736 -88239.8960 -52890.9252 308.5392 -12260.8320 -235.8172 455424.2434 21.3719 19.6555 SMD 204700 -10.7312 -12.3032 4.76412 0 0 -99.5715 PRESSURE: 204700 -11372.7 96.1799 315.674 96.1799 -11210.6 91.1248 310.574 97.3223 -13067.1 GPRESSURE: 204700 814.535 27.8196 -41.5749 13.872 803.612 105.395 335.81 125.208 -930.648 PRESSAVG: 204700 668.384 -100.78 170.661 -100.78 529.698 43.1951 169.283 53.837 -1220.86 GPRESSAVG: 204700 668.288 -105.735 170.777 -94.9855 544.11 50.6566 174.365 57.2706 -1226.68 ENERGY: 204700 6439.9942 12315.5324 4998.4614 250.3657 -113733.4314 1424.3362 1.8970 0.0000 35171.3717 -53131.4727 308.1497 -88302.8444 -52946.5394 308.6665 -11883.4764 229.1663 454012.6351 -7.5928 -4.7608 SMD 204800 -10.6334 -11.6096 5.32494 0 0 -138.607 PRESSURE: 204800 -11479.1 -75.8949 -219.892 -75.8949 -11879.4 -182.531 -226.671 -186.209 -12986.1 GPRESSURE: 204800 657.91 -218.922 2.84152 -13.0678 270.567 38.5636 -51.921 -55.4282 -1056.6 PRESSAVG: 204800 624.676 -177.634 70.3786 -177.634 364.764 2.9251 66.5971 4.55984 -993.358 GPRESSAVG: 204800 624.157 -171.15 68.8863 -178.342 373.285 15.1525 64.2981 -10.8764 -995.255 ENERGY: 204800 6515.5084 12203.0626 5086.0479 261.2830 -113432.6948 1124.0383 1.4765 0.0000 35174.6839 -53066.5943 308.1787 -88241.2781 -52879.2879 308.8900 -12114.8534 -42.7065 454826.3189 -1.3057 0.7289 SMD 204900 -10.7387 -11.3137 5.32123 0 0 -138.418 PRESSURE: 204900 -11485.1 -290.131 -170.732 -290.131 -11882 -176.278 -177.167 -183.647 -13331.6 GPRESSURE: 204900 654.067 -201.747 -88.0488 -254.983 397.377 -216.134 196.671 5.26891 -1292.18 PRESSAVG: 204900 685.605 -211.465 39.1004 -211.465 453.396 0.0212579 33.894 -7.02868 -1186.14 GPRESSAVG: 204900 687.274 -219.554 36.2482 -213.209 443.484 -18.758 29.1575 -2.30065 -1187.14 ENERGY: 204900 6450.4463 12365.7340 5047.8222 234.6434 -113495.1656 1244.6615 1.1172 0.0000 35067.4611 -53083.2798 307.2393 -88150.7409 -52904.8486 308.9250 -12232.8951 -80.2453 454516.5564 -15.7136 -18.7941 SMD 205000 -10.7567 -11.7011 5.14116 0 0 -125.976 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 205000 -11643.1 -366.027 -53.6844 -366.027 -11705 103.333 -63.9807 102.1 -13380.8 GPRESSURE: 205000 815.965 -261.08 72.6817 -281.88 585.505 -106.458 17.7566 109.135 -1211.68 PRESSAVG: 205000 630.18 -151.163 38.296 -151.163 523.292 11.6813 28.7712 7.78477 -1107.42 GPRESSAVG: 205000 626.605 -135.309 39.4286 -148.031 518.868 8.37379 34.3496 8.86817 -1104.21 TIMING: 205000 CPU: 4754, 0.0232193/step Wall: 4754, 0.0232193/step, 37.3766 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 205000 6439.0377 12397.1651 5036.1554 233.0645 -113316.6284 940.2735 1.5965 0.0000 35303.4155 -52965.9202 309.3066 -88269.3358 -52773.6111 309.5604 -12242.9631 63.2619 455109.0665 15.3525 13.7539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES SMD 205100 -10.2338 -12.3133 4.62501 0 0 -90.1842 PRESSURE: 205100 -11667.6 14.4064 126.91 14.4064 -12164.1 324.068 119.066 328.892 -14052.6 GPRESSURE: 205100 395.987 -213.033 -22.6421 59.8769 413.353 133.515 -62.5173 105.892 -1688.98 PRESSAVG: 205100 650.2 -141.624 74.4004 -141.624 469.759 65.4121 63.1245 67.2652 -1211.72 GPRESSAVG: 205100 643.06 -161.353 68.9042 -136.016 467.966 66.5564 57.1308 64.0964 -1208.57 ENERGY: 205100 6398.3551 12323.5631 4996.7125 229.4890 -113431.4202 1061.2742 1.1936 0.0000 35371.5127 -53049.3199 309.9032 -88420.8326 -52859.9038 309.4725 -12628.1143 -293.2136 455331.2763 -30.5885 -32.5151 SMD 205200 -9.9948 -12.2712 4.53757 0 0 -84.179 PRESSURE: 205200 -11670.4 -157.733 -201.317 -157.733 -11418 152.625 -211.872 154.367 -13685.4 GPRESSURE: 205200 530.397 -288.059 -117.867 -162.55 398.829 -40.8866 -192.175 -40.3498 -1306.42 PRESSAVG: 205200 675.561 -71.4079 39.0882 -71.4079 602.673 35.7595 29.4166 41.2627 -1252 GPRESSAVG: 205200 680.844 -75.1835 51.2282 -83.4386 599.333 41.228 18.2431 34.4417 -1248.21 ENERGY: 205200 6347.6432 12324.1134 5046.3586 243.8187 -113408.1189 1154.6336 1.2351 0.0000 35249.4830 -53040.8332 308.8340 -88290.3162 -52854.8357 308.8505 -12257.9428 -125.7325 454925.3511 8.7453 10.6563 SMD 205300 -9.79123 -11.7957 4.58596 0 0 -87.6106 PRESSURE: 205300 -11810.7 3.37808 -12.1981 3.37808 -11562.6 42.7277 -23.6466 32.1582 -13378.4 GPRESSURE: 205300 656.498 -88.2842 -12.0938 -5.81578 582.036 -49.5345 -2.54853 143.199 -644.231 PRESSAVG: 205300 667.104 -158.415 49.7076 -158.415 478.596 76.924 37.0813 74.8933 -1204.39 GPRESSAVG: 205300 671.52 -149.032 39.4568 -154.193 494.404 78.3745 55.9185 83.3052 -1205.42 ENERGY: 205300 6330.9814 12317.0024 5062.9604 249.0141 -113546.1071 1286.8876 1.5251 0.0000 35308.6448 -52989.0913 309.3524 -88297.7361 -52801.0209 308.7970 -12250.5628 198.1009 454240.9516 -19.5642 -13.1641 SMD 205400 -10.1235 -11.6649 5.03129 0 0 -118.621 PRESSURE: 205400 -11114.1 -230.777 256.59 -230.777 -11694 275.1 241.92 260.477 -12859.5 GPRESSURE: 205400 1141.2 -196.428 392.991 -334.439 632.455 176.462 170.449 -42.794 -596.904 PRESSAVG: 205400 630.712 -78.542 60.996 -78.542 652.349 50.7163 48.2899 38.8814 -1285.04 GPRESSAVG: 205400 635.402 -81.6975 69.4572 -80.3486 638.805 47.1048 46.3921 40.7046 -1297.26 ENERGY: 205400 6328.4159 12274.6950 4984.6922 232.3899 -113636.3060 1364.5621 2.2791 0.0000 35428.6396 -53020.6323 310.4037 -88449.2718 -52827.7958 309.5038 -11889.1896 392.2498 453946.5445 -0.6596 -7.6852 SMD 205500 -10.246 -11.7564 5.31071 0 0 -138.104 PRESSURE: 205500 -11755 -96.6039 5.21132 -96.6039 -12095.1 221.906 6.03881 203.885 -13928.1 GPRESSURE: 205500 316.071 -320.739 149.827 -260.202 385.501 246.507 -0.718774 131.464 -1741.64 PRESSAVG: 205500 648.449 -122.395 82.0817 -122.395 516.61 65.6712 75.7 48.0082 -1143.82 GPRESSAVG: 205500 636.349 -117.492 76.3168 -122.039 523.532 70.6669 77.6565 45.2272 -1141.08 ENERGY: 205500 6407.4110 12436.8386 5105.0082 232.9752 -113418.6081 1169.4376 1.3154 0.0000 35084.1078 -52981.5143 307.3851 -88065.6221 -52793.0366 309.3884 -12592.7393 -346.6900 455398.3279 7.0794 6.2658 SMD 205600 -10.0806 -11.7044 5.10627 0 0 -123.969 PRESSURE: 205600 -11538.3 -36.9578 -191.161 -36.9578 -11586 -74.5002 -187.741 -83.7741 -12788.2 GPRESSURE: 205600 1054.35 -89.7271 22.22 -278.145 887.559 64.1914 -3.07284 -52.248 -824.856 PRESSAVG: 205600 610.212 -140.238 128.433 -140.238 575.93 173.85 131.638 161.341 -1139.55 GPRESSAVG: 205600 617.734 -137.633 137.493 -145.75 574.125 172.069 116.525 160.142 -1143.62 ENERGY: 205600 6476.2466 12234.6433 4943.2203 237.0692 -113577.5725 1314.9357 1.3135 0.0000 35356.2127 -53013.9312 309.7691 -88370.1439 -52832.8516 309.5911 -11970.8448 372.3496 455111.5347 15.5323 16.0808 SMD 205700 -10.0667 -11.5966 5.38215 0 0 -143.206 PRESSURE: 205700 -11948.8 -151.012 251.779 -151.012 -11877.6 518.359 252.855 514.673 -12668.4 GPRESSURE: 205700 484.295 70.1412 304.613 -85.0482 384.622 369.749 398.126 397.884 -629.208 PRESSAVG: 205700 561.754 -157.446 56.7927 -157.446 546.9 73.8326 57.2673 68.5069 -1151.59 GPRESSAVG: 205700 556.842 -164.222 36.2036 -134.485 539.83 70.8381 63.0349 74.592 -1148.57 ENERGY: 205700 6413.9300 12254.2240 4990.9025 235.4926 -113524.9354 1354.6041 2.0854 0.0000 35298.1889 -52975.5079 309.2608 -88273.6968 -52792.4715 309.1715 -12164.9316 79.9028 455698.9373 -14.3118 -17.2979 SMD 205800 -10.0898 -11.5708 5.52227 0 0 -153.011 PRESSURE: 205800 -11686.1 26.8598 250.596 26.8598 -11717.2 223.954 254.441 214.852 -13110.7 GPRESSURE: 205800 343.304 -64.5609 103.307 -112.899 308.748 30.9502 281.204 100.467 -1320.39 PRESSAVG: 205800 617.523 -33.3291 65.596 -33.3291 559.653 92.9007 69.3928 88.2694 -1140.18 GPRESSAVG: 205800 612.242 -21.6901 69.3617 -54.6406 566.464 81.1936 68.9899 85.7256 -1137.89 ENERGY: 205800 6334.3728 12452.8180 5032.9337 235.0576 -113395.4112 1175.4070 1.7335 0.0000 35141.6988 -53021.3899 307.8897 -88163.0888 -52827.3773 308.9440 -12171.3569 -222.7807 456656.7230 12.3329 13.6041 SMD 205900 -10.2019 -11.3662 5.13518 0 0 -126.186 PRESSURE: 205900 -11740 -126.361 333.821 -126.361 -11333.8 31.9431 330.703 16.5014 -13466.1 GPRESSURE: 205900 452.421 -24.3932 290.92 -269.058 746.169 -9.22639 75.6199 92.3784 -1356.66 PRESSAVG: 205900 684.599 -79.765 49.0064 -79.765 515.631 75.0915 49.7206 63.0334 -1195.48 GPRESSAVG: 205900 690.024 -83.9543 64.9567 -83.815 522.296 91.4954 47.0452 52.8747 -1192.64 ENERGY: 205900 6399.0425 12295.6522 5067.8114 247.6207 -113519.1081 1344.7629 1.6253 0.0000 35146.2994 -53016.2938 307.9300 -88162.5932 -52826.6862 309.2475 -12179.9720 -52.6903 456625.2640 1.5839 6.5602 SMD 206000 -9.97404 -11.3047 5.31572 0 0 -138.8 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 206000 -11873 -77.6754 -48.5566 -77.6754 -11570.7 -27.6148 -50.2971 -29.9943 -12933.9 GPRESSURE: 206000 574.077 -109.043 -108.46 -96.5246 480.724 -55.1909 -70.4083 -32.7823 -797.87 PRESSAVG: 206000 737.418 14.0023 93.8861 14.0023 552.301 7.71764 89.9017 1.09175 -1277.2 GPRESSAVG: 206000 739.53 11.6446 97.0837 28.819 543.924 13.0146 86.9237 11.3533 -1274.64 TIMING: 206000 CPU: 4777.15, 0.0231407/step Wall: 4777.15, 0.0231407/step, 37.2437 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 206000 6395.9206 12353.6398 5008.9349 233.8525 -113298.2296 1312.1191 0.5383 0.0000 35073.1654 -52920.0589 307.2893 -87993.2243 -52737.6763 308.6645 -12125.8396 85.6435 457315.9536 4.1729 2.9366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 206000 WRITING COORDINATES TO DCD FILE AT STEP 206000 WRITING COORDINATES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART VELOCITIES SMD 206100 -9.88357 -11.0587 5.4752 0 0 -149.95 PRESSURE: 206100 -11774.1 -244.352 263.591 -244.352 -11763.9 -88.2663 262.668 -86.2116 -13108.6 GPRESSURE: 206100 779.77 -16.2843 145.881 -9.39707 371.923 -100.015 213.849 -47.8854 -1016.66 PRESSAVG: 206100 747.287 -38.759 46.4884 -38.759 434.652 74.9388 46.9132 73.9183 -1232.05 GPRESSAVG: 206100 745.827 -49.1484 35.2232 -32.8259 434.942 67.9834 54.084 66.2303 -1234.31 ENERGY: 206100 6311.0669 12280.9894 5032.9924 262.7609 -113673.3669 1487.8961 0.4970 0.0000 35403.6311 -52893.5331 310.1846 -88297.1643 -52700.3534 308.9527 -12215.5392 45.0124 456131.7850 -16.7033 -17.8463 SMD 206200 -9.86671 -11.7952 5.33112 0 0 -140.008 PRESSURE: 206200 -11454.7 89.7697 304.381 89.7697 -11840.4 -23.4681 303.311 -31.5801 -13995.7 GPRESSURE: 206200 962.058 -68.9165 331.909 -16.3992 569.646 -69.5049 364.05 -237.487 -1443.34 PRESSAVG: 206200 795.481 -33.5651 123.016 -33.5651 497.835 -13.9689 120.445 -17.3946 -1265.76 GPRESSAVG: 206200 788.444 -23.2148 116.771 -44.7802 505.789 -13.4802 119.138 -12.8197 -1273.37 ENERGY: 206200 6372.2720 12426.4459 5016.9595 250.8474 -113475.3270 1228.5558 0.7078 0.0000 35252.9842 -52926.5545 308.8647 -88179.5387 -52743.4951 310.0631 -12430.2950 29.4538 455210.3092 9.1836 6.9550 SMD 206300 -10.2283 -11.8271 5.28378 0 0 -136.789 PRESSURE: 206300 -11762.3 -66.2365 177.257 -66.2365 -11067.7 4.20511 171.124 -6.08805 -13559.6 GPRESSURE: 206300 485.3 -291.596 233.66 -243.663 1089.64 61.7242 82.5521 -41.9853 -1234.1 PRESSAVG: 206300 715.343 32.5642 66.7943 32.5642 660.989 5.97312 64.8238 -3.46593 -1288.58 GPRESSAVG: 206300 718.799 32.706 78.7986 39.2129 649.49 8.78728 59.2658 -5.88538 -1289.23 ENERGY: 206300 6451.9218 12251.0034 5031.7580 240.4348 -113428.5865 1291.9089 1.1351 0.0000 35157.5014 -53002.9231 308.0282 -88160.4245 -52821.0806 310.3007 -12129.8370 113.6138 454828.8801 29.2526 26.3526 SMD 206400 -9.92378 -12.1751 5.23925 0 0 -133.765 PRESSURE: 206400 -11813.4 111.542 138.774 111.542 -11959.3 82.166 140.437 76.0696 -13338.9 GPRESSURE: 206400 378.372 -7.34957 -51.5251 94.7277 163.875 169.748 -44.6029 186.562 -1374.92 PRESSAVG: 206400 667.654 105.823 130.308 105.823 558.033 33.3209 128.667 26.7742 -1107.06 GPRESSAVG: 206400 664.118 103.956 130.938 103.138 555.389 24.8406 132.399 20.4159 -1103.7 ENERGY: 206400 6452.1233 12318.7907 5006.4132 263.6394 -113247.7788 1065.2223 0.5964 0.0000 35191.4728 -52949.5207 308.3258 -88140.9935 -52764.8110 309.0514 -12370.5758 -277.5574 456638.3385 39.5419 38.6041 SMD 206500 -10.0162 -12.0669 5.00041 0 0 -117.24 PRESSURE: 206500 -11387.6 -170.843 81.633 -170.843 -12034.8 198.266 83.7357 192.971 -13054.8 GPRESSURE: 206500 680.826 -143.034 -54.0531 -128.848 208.965 152.348 34.7475 -64.5176 -997.504 PRESSAVG: 206500 743.932 -43.1038 -5.91046 -43.1038 369.958 39.1328 -5.35935 31.0654 -1138.99 GPRESSAVG: 206500 751.257 -41.2979 -22.6216 -34.2356 376.489 42.8569 -0.104953 40.3156 -1133.92 ENERGY: 206500 6375.1327 12233.4031 5046.7409 248.5199 -113422.7810 1297.7275 0.4899 0.0000 35441.6061 -52779.1609 310.5173 -88220.7670 -52590.5735 310.1172 -12159.0748 -35.9043 456393.2677 -8.3653 -2.0564 SMD 206600 -9.98939 -11.6796 4.94111 0 0 -113.189 PRESSURE: 206600 -11056.1 -60.7353 33.8202 -60.7353 -11873.2 80.7371 33.1948 84.5272 -13283.2 GPRESSURE: 206600 691.582 30.4392 -70.0965 66.044 472.394 -102.014 -111.342 82.3512 -1189.24 PRESSAVG: 206600 819.408 28.8571 38.1693 28.8571 390.774 85.2993 36.2902 84.626 -1248.79 GPRESSAVG: 206600 825.912 22.9298 49.3699 17.2954 395.74 82.9955 28.6285 83.0767 -1257.3 ENERGY: 206600 6364.1104 12231.3985 5072.2000 229.1861 -113291.7682 1280.1242 0.3166 0.0000 35243.7928 -52870.6397 308.7842 -88114.4324 -52683.3147 310.0500 -12070.8359 -8.4210 456617.5328 -12.8683 -11.8809 SMD 206700 -9.49272 -11.2707 5.19223 0 0 -130.706 PRESSURE: 206700 -11789 -41.8865 277.39 -41.8865 -12370.7 141.204 276.271 148.141 -14238.3 GPRESSURE: 206700 485.322 47.5995 -25.3525 -58.9954 52.052 44.8106 -3.93911 119.118 -2020.79 PRESSAVG: 206700 760.447 69.2996 147.451 69.2996 351.376 -27.9677 150.317 -21.3432 -1142.16 GPRESSAVG: 206700 759.313 73.4724 146.624 71.1173 341.172 -28.0015 150.079 -26.5326 -1133.54 ENERGY: 206700 6393.1269 12367.5502 5070.1852 243.0756 -113391.1988 1178.0689 1.4541 0.0000 35262.5220 -52875.2160 308.9483 -88137.7380 -52692.3844 309.9146 -12799.3382 -494.4735 456336.1588 -10.1115 -11.0192 SMD 206800 -9.92395 -11.4828 5.47159 0 0 -150.185 PRESSURE: 206800 -10864.7 -25.9921 208.372 -25.9921 -11731.3 23.8402 200.009 38.2195 -12339.2 GPRESSURE: 206800 1369.98 -90.3493 133.517 -58.802 810.124 36.9589 -52.9404 132.137 -574.531 PRESSAVG: 206800 798.422 -0.0135734 76.4711 -0.0135732 493.433 -52.4566 71.8279 -43.5567 -1291.85 GPRESSAVG: 206800 786.35 -0.0515448 75.99 -3.8745 504.712 -51.0597 76.8198 -36.8238 -1294.11 ENERGY: 206800 6450.7530 12296.0463 5055.3057 248.0600 -113216.7597 1281.8956 2.1989 0.0000 35022.6223 -52859.8778 306.8464 -87882.5001 -52681.8170 309.1632 -11645.0787 535.1900 455336.9140 0.0008 -1.0161 SMD 206900 -10.3447 -11.6511 5.43696 0 0 -147.848 PRESSURE: 206900 -11036.6 -99.4529 237.484 -99.4529 -11874.1 -317.701 235.966 -303.691 -13363.8 GPRESSURE: 206900 866.099 -22.8347 289.615 -97.7931 486.958 -321.974 331.827 -141.725 -1251.25 PRESSAVG: 206900 630.585 -7.38467 113.822 -7.38467 426.754 -48.2299 108.052 -39.7704 -1045.48 GPRESSAVG: 206900 629.955 -14.8444 115.994 0.535825 426.671 -47.8017 113.797 -43.6942 -1055.03 ENERGY: 206900 6400.5906 12333.7413 5020.6246 239.0524 -113443.5157 1254.3151 2.3933 0.0000 35362.0932 -52830.7052 309.8207 -88192.7985 -52647.3352 309.3631 -12091.5299 33.9372 455166.1980 3.9518 0.5316 SMD 207000 -10.1219 -12.4533 5.04206 0 0 -120.481 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 207000 -11545.3 93.2436 -90.5965 93.2436 -11504.2 -121.825 -94.9069 -119.14 -13508.9 GPRESSURE: 207000 556.863 18.4732 137.759 118.318 537.915 -208.303 38.4677 -288.641 -1299.12 PRESSAVG: 207000 622.986 -67.0836 151.566 -67.0836 512.643 -4.92462 149.503 4.29588 -1142.86 GPRESSAVG: 207000 625.505 -63.7314 146.969 -75.1494 503.996 -7.22228 149.066 0.624089 -1135.43 TIMING: 207000 CPU: 4800.27, 0.0231257/step Wall: 4800.27, 0.0231257/step, 37.2132 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 207000 6364.0135 12306.5251 5054.5091 247.9188 -113256.1605 1095.6441 1.9953 0.0000 35271.7585 -52913.7960 309.0292 -88185.5545 -52726.0664 309.4641 -12186.1504 -68.1149 455552.9890 -2.4105 -1.9749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 207000 WRITING COORDINATES TO DCD FILE AT STEP 207000 WRITING COORDINATES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART VELOCITIES SMD 207100 -10.4792 -12.3136 4.89191 0 0 -110.118 PRESSURE: 207100 -11495.6 31.312 -269.325 31.312 -12078.2 -199.843 -267.077 -191.821 -13624.4 GPRESSURE: 207100 439.657 53.9076 -4.89414 72.5089 109.163 -334.521 -25.629 -261.884 -1487.59 PRESSAVG: 207100 670.872 -11.5245 -26.2021 -11.5245 534.816 -91.5506 -25.2242 -84.6054 -1112.91 GPRESSAVG: 207100 676.361 -10.7504 -20.3226 -20.2969 538.068 -93.3301 -36.5525 -84.0527 -1112.67 ENERGY: 207100 6360.5369 12209.2228 5044.9948 237.1773 -113270.0950 1112.6218 1.5190 0.0000 35389.0369 -52914.9855 310.0567 -88304.0224 -52719.9655 309.2342 -12399.4091 -312.9227 455866.2829 30.9258 33.9208 SMD 207200 -10.6332 -11.5762 4.73873 0 0 -99.5445 PRESSURE: 207200 -10828 -95.0925 -98.7844 -95.0925 -11142.7 62.9526 -104.44 74.6042 -13240.5 GPRESSURE: 207200 1173.08 -111.747 64.3927 -51.0876 1033.61 66.9779 8.32762 108.428 -931.756 PRESSAVG: 207200 629.231 -3.77265 57.4572 -3.77265 501.678 -51.4153 56.7073 -43.4885 -1102 GPRESSAVG: 207200 625.682 -8.5565 49.5912 2.59208 504.47 -38.9777 74.2502 -40.3861 -1101.92 ENERGY: 207200 6408.9143 12220.8289 5120.3301 254.8288 -113140.1007 1206.8319 1.3063 0.0000 35021.4521 -52905.6083 306.8362 -87927.0604 -52725.1016 308.6322 -11737.0742 424.9770 455484.2311 9.6363 9.4099 SMD 207300 -10.5907 -10.8226 4.90668 0 0 -111.283 PRESSURE: 207300 -11909.3 -19.9941 269.096 -19.9941 -11211.5 -210.55 259.33 -196.546 -13350.4 GPRESSURE: 207300 641.47 -252.18 122.379 -171.79 890.376 -185.357 140.54 -177.672 -1198.09 PRESSAVG: 207300 645.146 13.6446 66.7503 13.6446 576.087 -4.97492 58.543 7.08082 -1197.43 GPRESSAVG: 207300 650.301 18.6558 75.5767 9.83905 567.013 -19.3276 45.4044 8.72109 -1201.38 ENERGY: 207300 6359.5815 12337.3763 5041.6098 251.0032 -113390.0410 1271.1888 2.6335 0.0000 35205.8405 -52920.8074 308.4517 -88126.6479 -52739.1014 308.8166 -12157.0469 111.2517 454994.3129 7.9325 5.3124 SMD 207400 -10.3298 -10.959 5.02697 0 0 -119.71 PRESSURE: 207400 -11258.4 311.462 149.351 311.462 -11818.4 148.155 149.928 164.972 -13841.8 GPRESSURE: 207400 1192.61 271.396 163.781 -22.1163 538.863 251.481 163.262 231.113 -1481.28 PRESSAVG: 207400 674.458 -55.685 87.8109 -55.685 451.294 8.90592 83.4475 25.5021 -1131.9 GPRESSAVG: 207400 671.515 -65.3215 85.6909 -43.1672 458.383 20.4547 84.3087 31.0945 -1133.05 ENERGY: 207400 6387.6001 12228.9351 5005.1636 234.4693 -113427.0065 1171.6115 2.3076 0.0000 35407.2426 -52989.6766 310.2162 -88396.9192 -52803.9827 309.1876 -12306.1870 83.3979 454780.3094 -2.0497 -1.0498 SMD 207500 -9.81422 -11.3187 5.01922 0 0 -119.241 PRESSURE: 207500 -11943.1 183.413 -256.948 183.413 -11830.2 -20.2528 -257.135 -6.84843 -13764.6 GPRESSURE: 207500 466.316 -171.123 -141.414 -142.549 350.86 88.1107 7.11751 123.361 -1773.13 PRESSAVG: 207500 775.03 -82.7469 80.0229 -82.7469 491.4 58.7091 82.5662 74.1463 -1146.86 GPRESSAVG: 207500 774.425 -74.087 75.0513 -92.8172 479.436 45.7148 83.1838 65.9618 -1141.26 ENERGY: 207500 6393.8773 12317.7208 5001.9606 249.4553 -113245.4050 1024.9326 1.8024 0.0000 35270.8641 -52984.7918 309.0214 -88255.6560 -52803.0676 309.1064 -12512.6127 -318.6514 456180.3765 39.8568 37.5346 SMD 207600 -9.69391 -11.4728 4.83219 0 0 -106.316 PRESSURE: 207600 -11362.3 178.92 -298.958 178.92 -11680.7 472.25 -295.058 489.124 -13276.5 GPRESSURE: 207600 748.945 44.1324 -205.382 1.67652 610.859 456.206 -27.8467 205.108 -1159.71 PRESSAVG: 207600 646.833 30.3207 0.571254 30.3207 498.389 17.4914 2.34011 30.4614 -1206.46 GPRESSAVG: 207600 642.379 35.4124 7.36268 39.3471 503.95 24.4191 4.45919 28.1699 -1210.15 ENERGY: 207600 6414.5054 12292.0850 5022.5134 247.7737 -113533.2111 1176.8303 2.2816 0.0000 35416.3875 -52960.8343 310.2964 -88377.2218 -52777.6221 309.3682 -12106.4994 66.6991 455605.1356 -20.4112 -21.2738 SMD 207700 -10.046 -11.3927 5.28828 0 0 -138.074 PRESSURE: 207700 -11334.8 -213.497 62.1514 -213.497 -11843 141.615 63.884 155.886 -13324.7 GPRESSURE: 207700 496.657 -178.932 -48.0108 -181.58 284.554 80.0351 202.065 115.176 -1271.94 PRESSAVG: 207700 793.651 -67.8364 -47.6425 -67.8364 387.743 105.602 -45.0418 122.166 -1233.25 GPRESSAVG: 207700 792.162 -61.5623 -53.8356 -60.8354 390.093 106.943 -38.5896 125.815 -1230.67 ENERGY: 207700 6411.1176 12321.4929 5010.9772 244.6601 -113437.4478 1096.8912 2.1454 0.0000 35305.2167 -53044.9467 309.3224 -88350.1634 -52856.2811 309.7395 -12167.5024 -163.5754 454871.4642 -17.2851 -16.1385 SMD 207800 -10.5289 -11.4894 5.2796 0 0 -137.54 PRESSURE: 207800 -10716 -251.788 106.538 -251.788 -11544.3 -30.6662 104.697 -26.0569 -13672.4 GPRESSURE: 207800 1039.11 -230.1 -14.8028 -202.671 650.841 -49.9319 -129.341 -286.874 -1302.44 PRESSAVG: 207800 779.787 -102.419 75.3699 -102.419 511.679 -14.5984 74.6834 -6.7989 -1245.27 GPRESSAVG: 207800 784.528 -93.8323 76.7584 -114.703 516.894 -20.4901 62.3036 -13.0686 -1240.86 ENERGY: 207800 6393.5088 12357.8985 4940.7944 231.1537 -113262.2547 1072.3949 1.5510 0.0000 35159.1609 -53105.7925 308.0427 -88264.9534 -52916.1671 309.2160 -11977.5656 129.1681 455629.6392 15.3990 20.1885 SMD 207900 -10.0682 -11.6601 5.13385 0 0 -127.483 PRESSURE: 207900 -11782.3 -186.72 79.0156 -186.72 -12474.2 246.751 77.4254 253.862 -13735.2 GPRESSURE: 207900 754.72 -144.038 -102.787 -121.818 31.1277 5.27259 -87.0203 118.905 -1510.4 PRESSAVG: 207900 838.831 -70.6379 41.2149 -70.6379 439.279 32.6973 36.3246 39.6137 -1243.25 GPRESSAVG: 207900 838.4 -80.9837 35.7909 -75.0915 444.885 36.6322 33.5986 40.4419 -1244.1 ENERGY: 207900 6403.5589 12334.4504 4979.6606 255.1424 -113563.7828 1132.8568 1.5414 0.0000 35323.1977 -53133.3745 309.4799 -88456.5722 -52944.7862 308.6342 -12663.8950 -241.5162 455922.0823 11.6215 13.0622 SMD 208000 -9.78455 -11.5969 5.08602 0 0 -124.23 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 208000 -11885 -167.042 -253.296 -167.042 -12359.2 112.486 -251.619 111.13 -13481.2 GPRESSURE: 208000 850.099 -14.6262 -203.503 -92.076 184.383 -19.2216 -114.433 -96.8167 -1413.27 PRESSAVG: 208000 676.491 -39.1797 46.6804 -39.1797 423.47 -47.8349 48.2566 -43.3351 -1048.4 GPRESSAVG: 208000 685.515 -45.8361 48.4194 -29.5385 421.782 -42.9783 63.6651 -40.4471 -1049.06 TIMING: 208000 CPU: 4823.45, 0.0231754/step Wall: 4823.45, 0.0231754/step, 37.2867 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 208000 6383.1231 12352.9835 5007.7048 259.6457 -113460.0757 1155.9346 1.6242 0.0000 35189.1215 -53109.9385 308.3052 -88299.0599 -52925.3473 309.5624 -12575.1561 -126.2639 455034.8483 17.1859 19.4116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 208000 WRITING COORDINATES TO DCD FILE AT STEP 208000 WRITING COORDINATES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART VELOCITIES SMD 208100 -9.63038 -11.4878 5.30496 0 0 -139.511 PRESSURE: 208100 -11727.2 -400.536 100.988 -400.536 -11749.1 4.84552 101.393 3.30898 -13759.1 GPRESSURE: 208100 605.216 -153.03 75.7462 -94.2938 624.531 -122.979 -107.128 -188.816 -1371.98 PRESSAVG: 208100 766.011 -94.019 44.2659 -94.019 453.66 -48.0506 48.0785 -50.3432 -1181.39 GPRESSAVG: 208100 759.57 -90.6295 53.2471 -96.874 449.793 -38.9401 41.7353 -54.9145 -1185.71 ENERGY: 208100 6320.7348 12405.6347 4983.4476 232.3296 -113324.9822 1220.6553 0.9740 0.0000 35146.6883 -53014.5180 307.9334 -88161.2063 -52824.7158 308.8251 -12411.7929 -47.4105 454975.4599 12.7601 7.8850 SMD 208200 -9.50153 -11.3143 5.24931 0 0 -135.714 PRESSURE: 208200 -11577.6 57.7037 127.619 57.7037 -11860.8 350.697 130.96 344.808 -13717.3 GPRESSURE: 208200 841.416 323.809 265.945 262.844 776.084 251.733 142.822 204.517 -1366.26 PRESSAVG: 208200 711.483 -57.5827 63.0731 -57.5827 562.801 -38.4842 62.2034 -41.0959 -1236.98 GPRESSAVG: 208200 701.549 -56.9297 58.7568 -57.9541 558.76 -52.8796 61.6422 -36.6939 -1237.44 ENERGY: 208200 6439.9951 12474.1514 4978.9476 244.5046 -113586.4437 1296.2001 1.4569 0.0000 35111.7795 -53039.4086 307.6276 -88151.1880 -52858.3572 308.9154 -12385.2272 83.7450 455348.9702 12.4346 7.6243 LDB: ============= START OF LOAD BALANCING ============== 4872.47 LDB: ============== END OF LOAD BALANCING =============== 4872.47 SMD 208300 -10.0254 -11.5144 5.42484 0 0 -147.979 PRESSURE: 208300 -11291.5 169.449 -22.7607 169.449 -11604.8 -51.0191 -22.0855 -46.1775 -13247.3 GPRESSURE: 208300 1030.08 30.0006 40.4359 107.363 762.113 -83.5798 -38.0935 112.358 -1001.14 PRESSAVG: 208300 696.47 -35.6454 -14.9359 -35.6454 417.077 -58.6492 -11.4314 -61.5755 -1118.86 GPRESSAVG: 208300 709.755 -40.1866 -13.7293 -45.6616 413.759 -57.6657 -11.3623 -53.0754 -1123.86 ENERGY: 208300 6453.3062 12256.5533 5035.2208 241.8079 -113630.7158 1439.5206 1.2183 0.0000 35080.4902 -53122.5985 307.3534 -88203.0887 -52943.3745 308.0566 -12047.8538 263.6851 455072.3621 -1.7716 -0.1145 LDB: ============= START OF LOAD BALANCING ============== 4874.79 LDB: TIME 4874.79 LOAD: AVG 1.53844 MAX 1.59142 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25828 LDB: TIME 4874.79 LOAD: AVG 1.53844 MAX 1.59142 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25828 LDB: ============== END OF LOAD BALANCING =============== 4874.79 SMD 208400 -10.6461 -11.586 5.5755 0 0 -158.516 PRESSURE: 208400 -11426.3 -146.244 182.299 -146.244 -11560.6 60.7288 181.527 57.6412 -13516.9 GPRESSURE: 208400 547.817 -50.8965 434.254 -98.9229 534.955 39.8418 32.3954 149.531 -1331.51 PRESSAVG: 208400 680.078 -35.8091 57.3963 -35.8091 569.509 10.623 56.6902 13.9912 -1258.15 GPRESSAVG: 208400 671.762 -31.1777 54.4965 -34.0936 574.443 17.6438 52.2586 12.4689 -1259.94 ENERGY: 208400 6415.2006 12193.0920 5055.0546 235.9448 -113408.4890 1312.7422 1.3834 0.0000 35062.3097 -53132.7617 307.1942 -88195.0714 -52951.8476 308.5533 -12167.9295 -82.9142 455464.5331 -2.8554 -4.5793 SMD 208500 -10.3898 -11.7678 5.50656 0 0 -153.796 PRESSURE: 208500 -11363.2 -591.647 219.47 -591.647 -12068.9 -378.679 223.818 -371.308 -13906 GPRESSURE: 208500 891.318 -547.885 135.54 -540.052 137.8 -226.736 130.41 -137.866 -1524.06 PRESSAVG: 208500 789.201 -125.852 -16.1923 -125.852 585.842 14.4799 -14.486 17.2541 -1393.05 GPRESSAVG: 208500 802.004 -136.947 -17.6764 -113.838 575.995 8.90597 -22.2275 18.8585 -1381.45 ENERGY: 208500 6379.3632 12245.1107 5027.5220 229.9794 -113639.7254 1281.4736 2.6462 0.0000 35310.1299 -53163.5003 309.3654 -88473.6302 -52973.3974 308.6239 -12446.0411 -164.9804 454971.9449 -6.0013 -1.1502 SMD 208600 -10.272 -12.0454 5.0956 0 0 -125.312 PRESSURE: 208600 -11546.8 -226.123 341.284 -226.123 -11845.5 -46.9742 346.156 -42.6854 -13333.1 GPRESSURE: 208600 635.873 -70.186 163.762 -144.292 229.035 47.3375 81.0917 15.2955 -1357.95 PRESSAVG: 208600 830.62 -122.559 105.188 -122.559 473.016 44.0948 112.811 48.3411 -1321.33 GPRESSAVG: 208600 823.635 -111.781 100.346 -128.255 478.038 39.6723 118.365 46.6309 -1319.49 ENERGY: 208600 6422.8836 12183.8465 4998.5993 245.5138 -113412.5457 1381.8924 1.9544 0.0000 35128.6308 -53049.2249 307.7752 -88177.8558 -52869.1279 308.9664 -12241.8023 -164.3482 456252.4909 -5.8989 -5.9388 SMD 208700 -9.80543 -11.9516 4.93335 0 0 -114.109 PRESSURE: 208700 -11561.9 195.401 171.633 195.401 -11037.1 -85.594 177.185 -87.5011 -12840.2 GPRESSURE: 208700 955.934 69.9089 147.429 61.9721 879.402 149.6 145.54 49.0962 -593.939 PRESSAVG: 208700 610.414 -73.9209 -22.8282 -73.9209 618.51 11.7006 -15.8494 14.539 -1244.48 GPRESSAVG: 208700 617.118 -70.3318 -11.4158 -76.3295 623.881 22.3107 -15.0365 12.3917 -1246.15 ENERGY: 208700 6344.4766 12245.4235 5032.7151 247.4835 -113290.7212 1134.0684 1.2765 0.0000 35360.0103 -52925.2672 309.8024 -88285.2775 -52744.3397 308.9043 -11813.0703 413.7986 455435.0858 -5.1869 -1.7166 SMD 208800 -9.9271 -10.9464 5.07996 0 0 -124.364 PRESSURE: 208800 -12274.8 280.69 -88.5817 280.69 -12071.4 -105.945 -90.3081 -97.6535 -13923.9 GPRESSURE: 208800 247.818 -144.015 -55.3352 104.659 152.396 -31.2096 166.159 52.3245 -1631.31 PRESSAVG: 208800 590.281 -30.177 -7.93538 -30.177 604.128 23.3332 -7.6804 26.8858 -1212.25 GPRESSAVG: 208800 587.88 -40.2875 -22.8976 -19.7763 599.719 21.6563 -4.81724 30.6232 -1210.93 ENERGY: 208800 6446.8819 12301.4778 5025.7236 236.7127 -113505.5176 1229.6490 1.5808 0.0000 35268.3960 -52995.0958 308.9998 -88263.4919 -52812.2514 309.6202 -12756.7076 -410.3663 455512.0934 -5.9473 -7.7773 SMD 208900 -10.2874 -10.6931 5.51879 0 0 -154.924 PRESSURE: 208900 -11647.2 252.832 -207.68 252.832 -11428.8 -58.6077 -207.081 -53.3955 -13261.5 GPRESSURE: 208900 884.805 154.335 0.846321 137.185 667.302 17.2911 97.8351 110.555 -912.601 PRESSAVG: 208900 699.641 -78.187 -74.9675 -78.187 611.449 -0.471263 -75.3292 4.34471 -1221.44 GPRESSAVG: 208900 698.204 -67.4377 -79.0052 -90.9591 617.28 -11.4869 -72.7255 8.18682 -1226.06 ENERGY: 208900 6435.5465 12184.1255 5063.6960 257.8228 -113032.9153 1060.0987 1.5188 0.0000 35046.8004 -52983.3066 307.0583 -88030.1070 -52797.4817 308.9323 -12112.4961 213.1687 456094.9408 29.8833 29.8068 SMD 209000 -10.3288 -10.9788 5.23726 0 0 -135.433 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 209000 -11775 -543.126 -296.417 -543.126 -11607.7 226.724 -293.589 218.907 -13501.2 GPRESSURE: 209000 584.597 -301.79 -240.49 -190.526 536.287 15.5856 -95.0108 56.0508 -1239.82 PRESSAVG: 209000 730.114 -134.923 64.1242 -134.923 615.402 22.037 67.9199 19.8324 -1251.29 GPRESSAVG: 209000 737.986 -136.507 72.7274 -125.06 605.647 14.1985 72.4317 19.389 -1254.36 TIMING: 209000 CPU: 4846.55, 0.0231061/step Wall: 4846.55, 0.0231061/step, 37.1688 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 209000 6342.2661 12333.5710 5015.2531 247.4099 -113403.9730 1079.3509 1.9262 0.0000 35353.8068 -53030.3891 309.7481 -88384.1959 -52842.0070 309.2595 -12294.6318 -39.6458 455895.9199 31.4103 29.7591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 209000 WRITING COORDINATES TO DCD FILE AT STEP 209000 WRITING COORDINATES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART VELOCITIES SMD 209100 -10.1952 -11.4711 4.90305 0 0 -112.282 PRESSURE: 209100 -12110.8 -113.23 -80.8344 -113.23 -11490.2 -245.391 -81.113 -250.236 -13909.2 GPRESSURE: 209100 508.901 -60.8963 -150.024 -188.112 536.647 -105.392 -68.2194 -120.321 -1485.03 PRESSAVG: 209100 620.996 10.7399 92.6361 10.7399 522.233 -22.4163 95.4216 -25.1163 -1266.11 GPRESSAVG: 209100 615.271 8.19833 89.7962 5.66825 527.838 -15.1093 90.5382 -37.4248 -1264.96 ENERGY: 209100 6404.7018 12229.0837 5004.3110 253.7715 -113319.3751 1144.2381 1.5012 0.0000 35219.4114 -53062.3565 308.5706 -88281.7679 -52867.6094 308.2725 -12503.3903 -146.4956 456205.6081 -40.9604 -40.6177 SMD 209200 -10.2599 -11.5756 4.83213 0 0 -107.423 PRESSURE: 209200 -11662.2 -87.1519 217.335 -87.1519 -11562.5 -477.191 219.325 -488.942 -13931.4 GPRESSURE: 209200 579.478 -159.465 -55.8709 -229.786 497.363 101.372 226.232 -179.051 -1535.18 PRESSAVG: 209200 611.716 24.3623 5.97927 24.3623 635.155 51.9438 8.16403 43.4805 -1156.97 GPRESSAVG: 209200 602.592 23.2951 8.59191 27.1643 631.729 66.0397 15.6838 42.2216 -1153.37 ENERGY: 209200 6386.4674 12351.3501 5059.6859 249.0712 -113291.8647 1190.0098 1.4005 0.0000 35019.3672 -53034.5125 306.8179 -88053.8798 -52842.8364 308.6853 -12385.3787 -152.7789 455582.0554 29.9676 26.9836 SMD 209300 -10.4724 -11.4978 4.98122 0 0 -117.851 PRESSURE: 209300 -11561.5 245.099 -43.2972 245.099 -11586.7 -318.704 -46.9447 -321.156 -13276.6 GPRESSURE: 209300 634.739 -52.4956 -73.8208 117.813 784.604 -36.3483 -126.055 -60.638 -1254.66 PRESSAVG: 209300 675.175 -15.422 -8.37882 -15.422 576.395 -100.213 -9.17573 -106.064 -1240.4 GPRESSAVG: 209300 673.636 -23.9249 -5.44314 -16.6126 578.946 -107.463 -14.6368 -98.6324 -1244.34 ENERGY: 209300 6372.3427 12208.6212 5014.0194 251.4084 -113138.8667 1172.3215 1.5119 0.0000 35049.1595 -53069.4821 307.0789 -88118.6416 -52882.8527 308.7080 -12141.6165 54.8938 455922.7546 3.7248 2.7473 SMD 209400 -10.4642 -11.6966 5.28612 0 0 -139.105 PRESSURE: 209400 -11203.4 149.337 -202.44 149.337 -11203.7 -191.206 -210.991 -187.172 -13101.4 GPRESSURE: 209400 928.234 148.844 -93.7143 144.271 621.76 0.605288 -213.754 -303.219 -944.892 PRESSAVG: 209400 702.765 6.55254 44.0345 6.55254 407.457 89.2595 37.1853 91.1014 -1136.55 GPRESSAVG: 209400 709.35 14.1463 48.7482 4.98636 407.974 92.1598 30.8495 77.9765 -1137.34 ENERGY: 209400 6338.8059 12198.5035 4975.4042 247.7533 -113450.4066 1253.3217 2.0354 0.0000 35448.6925 -52985.8901 310.5794 -88434.5826 -52792.9377 308.7478 -11836.1740 201.7004 455948.6248 -8.7774 -6.6720 SMD 209500 -10.2678 -11.9741 4.82616 0 0 -107.217 PRESSURE: 209500 -11652.3 227.053 -16.6768 227.053 -12120.5 366.064 -16.7633 365.557 -13857.5 GPRESSURE: 209500 93.4938 183.905 39.6125 -52.6071 14.0013 217.365 48.6642 123.994 -1569.13 PRESSAVG: 209500 743.735 10.4053 58.4536 10.4053 504.601 -28.9584 55.3274 -27.1635 -1226.77 GPRESSAVG: 209500 744 10.7288 56.8754 18.4184 503.484 -39.0261 55.5757 -19.5884 -1227.74 ENERGY: 209500 6495.7542 12226.7592 4980.5609 243.9378 -113213.6333 1188.0496 1.4343 0.0000 35007.9605 -53069.1767 306.7180 -88077.1372 -52885.0745 309.1560 -12543.4246 -487.2114 457041.7380 7.1900 6.5825 SMD 209600 -10.5741 -12.3004 4.53797 0 0 -87.2635 PRESSURE: 209600 -11981.6 277.112 -258.13 277.112 -12465.8 480.542 -263.562 480.624 -13864.5 GPRESSURE: 209600 93.7979 97.6085 -58.7802 -14.0769 1.85927 290.133 77.2535 299.599 -1474.99 PRESSAVG: 209600 759.726 -44.1989 96.4499 -44.1989 453.674 41.1071 92.2508 39.3781 -1196.95 GPRESSAVG: 209600 761.441 -44.4057 97.4943 -51.0194 457.931 50.6049 94.8794 46.6549 -1198.9 ENERGY: 209600 6461.0010 12167.9933 4988.7841 221.5207 -112967.8409 1021.5784 2.0345 0.0000 35131.4140 -52973.5149 307.7996 -88104.9289 -52784.3914 308.5313 -12770.6381 -459.7776 456647.1199 5.4842 6.8229 SMD 209700 -10.8266 -12.6494 5.11781 0 0 -127.62 PRESSURE: 209700 -11154.8 175.34 104.428 175.34 -11987.5 153.235 102.562 150.557 -13335.8 GPRESSURE: 209700 768.125 105.995 155.179 18.8624 366.069 87.2646 193.579 20.5816 -1256.53 PRESSAVG: 209700 762.732 20.7498 61.0146 20.7498 419.287 128.682 55.4165 127.307 -1135.15 GPRESSAVG: 209700 756.253 14.2289 58.0214 16.3465 417.326 124.091 51.8491 133.411 -1125.89 ENERGY: 209700 6357.0320 12190.8355 4984.1847 246.8059 -112906.9055 965.2227 2.0576 0.0000 35121.0336 -53039.7336 307.7087 -88160.7671 -52853.0955 308.5753 -12159.3476 -40.7781 456955.1798 15.6235 15.8952 SMD 209800 -10.2042 -12.5181 4.77796 0 0 -104.077 PRESSURE: 209800 -11227.5 23.1364 -156.476 23.1364 -11895.6 124.923 -161.813 119.441 -12858.6 GPRESSURE: 209800 1023.53 -165.816 -88.8179 -138.444 158.693 139.646 -63.3696 75.3221 -818.752 PRESSAVG: 209800 746.805 -31.0407 84.2865 -31.0407 348.376 -48.8466 81.9175 -52.3127 -1179.28 GPRESSAVG: 209800 749.263 -20.4344 85.6306 -22.7278 344.287 -55.4983 78.2992 -58.2861 -1184.9 ENERGY: 209800 6407.8153 12185.8236 4991.1541 243.3548 -113196.2620 1170.9360 1.9958 0.0000 35219.5153 -52975.6672 308.5715 -88195.1825 -52793.4774 308.2367 -11993.8653 121.1563 455855.6319 -28.0337 -30.4503 SMD 209900 -10.0605 -12.1518 5.13384 0 0 -128.872 PRESSURE: 209900 -11143.6 108.284 125.057 108.284 -11138.5 33.2 120.978 27.1357 -12705.2 GPRESSURE: 209900 1081.98 93.3434 126.921 23.1114 950.431 119.863 -99.2738 46.5038 -539.508 PRESSAVG: 209900 683.471 -23.3519 56.5671 -23.3519 451.242 -47.6643 54.7284 -55.354 -1170.3 GPRESSAVG: 209900 690.558 -33.613 51.0905 -25.3138 451.997 -39.0507 56.915 -60.5147 -1172.09 ENERGY: 209900 6424.3275 12211.3740 5005.2768 238.9005 -113052.9504 1193.5915 1.7269 0.0000 35124.5959 -52853.1574 307.7399 -87977.7533 -52659.1174 308.2761 -11662.4355 497.6329 455770.1231 -11.8611 -9.8452 SMDTITLE: TS CURRENT_POSITION FORCE SMD 210000 -10.301 -12.2499 5.47498 0 0 -152.644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 210000 -12215.1 -202.128 226.552 -202.128 -11941.8 126.143 237.24 121.138 -13847.8 GPRESSURE: 210000 82.653 -231.807 -64.4086 -21.3356 11.2578 61.2348 164.587 39.9253 -1862.9 PRESSAVG: 210000 562.709 -130.792 60.085 -130.792 536.501 -58.2015 63.8311 -63.9584 -1028.96 GPRESSAVG: 210000 566.777 -122.13 60.8845 -133.565 528.197 -64.4818 65.803 -63.6757 -1029.69 TIMING: 210000 CPU: 4869.71, 0.0231539/step Wall: 4869.71, 0.0231539/step, 37.2393 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210000 6402.0818 12322.5354 4972.2084 218.6628 -112928.1979 977.0265 0.8624 0.0000 35268.6741 -52766.1464 309.0022 -88034.8205 -52577.3248 308.9779 -12668.2528 -589.6638 457114.7912 23.4170 21.7624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES SMD 210100 -10.5554 -12.3487 5.19742 0 0 -133.429 PRESSURE: 210100 -11611.4 50.3257 -258.041 50.3257 -12230.7 151.078 -244.226 141.287 -13654.4 GPRESSURE: 210100 511.436 8.99933 8.10092 13.2263 245.939 9.44725 -123.277 -19.9197 -1578.91 PRESSAVG: 210100 618.533 17.5708 -33.6996 17.5708 576.169 -28.7157 -22.7089 -36.7962 -1208.49 GPRESSAVG: 210100 606.496 9.83197 -28.7764 16.1632 589.607 -23.8293 -19.8737 -46.1228 -1212.57 ENERGY: 210100 6421.3410 12169.9877 4917.6369 229.1042 -113238.0166 1292.1749 1.6291 0.0000 35417.7485 -52788.3944 310.3083 -88206.1428 -52596.1822 310.3812 -12498.8498 -273.8442 456169.0128 -4.5951 -5.4904 SMD 210200 -10.5455 -12.0958 5.16743 0 0 -131.414 PRESSURE: 210200 -11162 139.125 -21.6565 139.125 -11750.7 -79.4833 -12.8453 -88.1826 -13086.5 GPRESSURE: 210200 1070.42 54.6776 213.881 293.411 515.546 -203.255 158.018 -140.152 -1178.3 PRESSAVG: 210200 679.247 -12.9189 -10.2248 -12.9189 603.271 -50.4032 2.31074 -60.2118 -1258.28 GPRESSAVG: 210200 678.892 -3.94594 -12.7154 -15.4701 602.99 -53.9119 5.90054 -57.4688 -1248.91 ENERGY: 210200 6459.4928 12224.5172 5013.4035 249.8505 -113221.6377 1193.5583 0.8117 0.0000 35241.0198 -52838.9840 308.7599 -88080.0038 -52654.7379 309.7442 -11999.7479 135.8896 456761.2917 8.0797 10.9905 SMD 210300 -10.4948 -11.8027 5.02686 0 0 -121.717 PRESSURE: 210300 -11674 159.879 66.1143 159.879 -11952.5 12.241 70.8282 1.48999 -13697.2 GPRESSURE: 210300 436.904 145.572 45.1666 65.6948 288.122 -56.7229 33.3848 4.55356 -1569.64 PRESSAVG: 210300 684.586 -15.0148 10.6938 -15.0148 360.836 -98.3738 16.0509 -106.712 -1110.93 GPRESSAVG: 210300 697.93 -22.7355 4.18667 -13.3795 362.893 -101.629 4.67832 -94.9474 -1120.66 ENERGY: 210300 6382.6143 12190.4164 5052.0973 261.8335 -113130.1674 1043.2712 1.0901 0.0000 35407.4501 -52791.3945 310.2181 -88198.8445 -52606.7278 309.7561 -12441.2289 -281.5372 455847.0075 -21.8345 -19.9461 SMD 210400 -10.8439 -11.8107 5.12209 0 0 -128.403 PRESSURE: 210400 -11849.3 102.773 190.349 102.773 -11823.6 -64.5714 192.63 -72.7319 -13625.1 GPRESSURE: 210400 484.07 108.698 160.637 59.0313 648.427 -109.221 44.0032 -104.483 -1183.76 PRESSAVG: 210400 691.247 68.4495 -41.15 68.4495 486.114 -80.7589 -38.0298 -90.8476 -1208.52 GPRESSAVG: 210400 681.157 68.4455 -35.7024 77.6611 484.686 -76.9104 -26.6703 -96.2737 -1199.79 ENERGY: 210400 6334.1592 12273.4185 5010.0196 228.2778 -113114.8249 1167.3830 0.7266 0.0000 35315.9146 -52784.9256 309.4161 -88100.8402 -52598.8045 309.3628 -12432.6948 -17.0862 456181.0331 -10.3849 -11.3166 SMD 210500 -10.7004 -11.6273 4.99951 0 0 -119.956 PRESSURE: 210500 -12184.2 -160.348 12.8933 -160.348 -12258 -312.175 16.5216 -304.185 -13690.1 GPRESSURE: 210500 441.602 -158.376 24.3232 237.055 254.54 -402.022 -57.7389 -317.289 -1333.12 PRESSAVG: 210500 736.086 11.4952 -66.6829 11.4952 430.684 -123.467 -64.3924 -124.159 -1149.69 GPRESSAVG: 210500 736.751 21.0849 -51.0029 15.5315 427.225 -121.649 -78.5161 -113.583 -1150.29 ENERGY: 210500 6344.1709 12346.9329 4975.3405 233.6999 -113056.4235 1089.4512 0.4287 0.0000 35374.9345 -52691.4649 309.9332 -88066.3994 -52500.1382 310.3376 -12710.7725 -212.3265 456612.6039 5.6939 4.5631 SMD 210600 -10.2194 -11.5708 5.18601 0 0 -132.983 PRESSURE: 210600 -11872.9 -73.5779 279.923 -73.5779 -11698 22.784 286.084 39.4819 -13080.3 GPRESSURE: 210600 576.675 -108.666 351.075 48.8739 270.9 -28.6993 138.667 -145.067 -1083.74 PRESSAVG: 210600 743.964 -1.53482 -42.2372 -1.53482 435.869 -159.579 -36.8468 -145.466 -1133.22 GPRESSAVG: 210600 743.329 -13.5699 -56.6679 -11.4613 425.892 -166.56 -25.4968 -148.889 -1140.14 ENERGY: 210600 6385.7850 12220.3142 5019.2763 258.3966 -113056.1424 1244.8680 1.4894 0.0000 35160.9734 -52765.0395 308.0586 -87926.0129 -52586.1112 309.9204 -12217.0422 -78.7221 456920.8266 15.5384 9.6945 SMD 210700 -9.92641 -11.5131 4.79871 0 0 -106.144 PRESSURE: 210700 -11241.3 -306.435 -299.264 -306.435 -11335.5 -52.6509 -296.444 -40.7111 -12600.2 GPRESSURE: 210700 925.716 -213.001 -148.444 -305.621 782.196 133.936 -226.108 -161.514 -718.515 PRESSAVG: 210700 685.485 24.4513 -78.1865 24.4513 489.236 -163.367 -75.3406 -149.864 -1109.11 GPRESSAVG: 210700 690.194 21.1348 -74.7034 18.9973 491.399 -155.045 -75.1177 -154.026 -1111.83 ENERGY: 210700 6437.5331 12363.3618 5041.0854 261.3212 -113138.9332 1284.7557 1.1754 0.0000 35093.2333 -52656.4672 307.4651 -87749.7006 -52470.6099 309.6449 -11725.6514 329.7989 457348.3793 21.8706 23.2553 SMD 210800 -9.57746 -11.2468 5.00159 0 0 -120.309 PRESSURE: 210800 -11607.5 -35.9728 -156.146 -35.9728 -11946.8 -288.093 -151.642 -280.703 -13222.6 GPRESSURE: 210800 536.053 -287.269 -194.146 -267.054 198.281 -276.065 -20.7056 -163.092 -1544 PRESSAVG: 210800 593.902 -15.8038 -79.2303 -15.8038 475.121 -167.738 -75.6086 -158.782 -1077.96 GPRESSAVG: 210800 585.27 -4.91227 -79.292 -19.4691 485.318 -169.835 -75.8215 -149.139 -1074.27 ENERGY: 210800 6426.3656 12231.1401 5101.9453 248.7241 -113036.7698 1116.3166 1.5171 0.0000 35279.0696 -52631.6913 309.0933 -87910.7609 -52447.4354 309.6804 -12258.9699 -269.8873 457568.8959 -2.9774 -1.2289 SMD 210900 -10.0469 -11.61 5.10678 0 0 -127.687 PRESSURE: 210900 -10844.9 266.971 -137.807 266.971 -10862.9 34.5608 -123.821 33.2715 -12710.6 GPRESSURE: 210900 1154.57 -109.648 208.502 -9.79587 861.356 37.7372 17.1075 -26.8219 -901.991 PRESSAVG: 210900 634.175 -40.467 8.14818 -40.467 576.628 -104.919 15.9245 -99.322 -1255.72 GPRESSAVG: 210900 642.512 -39.3415 6.30919 -31.996 574.108 -103.493 18.6553 -100.191 -1250.88 ENERGY: 210900 6332.4010 12211.1705 5016.1202 254.5336 -113067.8728 1361.0572 1.9008 0.0000 35223.4803 -52667.2092 308.6062 -87890.6895 -52490.9023 310.2732 -11472.7822 371.3115 457463.3250 -14.9721 -11.4191 SMD 211000 -10.4418 -12.0821 5.41947 0 0 -149.482 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 211000 -12033.5 -4.81544 34.7625 -4.81544 -12150.4 136.437 38.7433 135.239 -13618.3 GPRESSURE: 211000 210.887 -154.22 138.626 -88.5939 153.947 109.924 136.775 116.673 -1407.17 PRESSAVG: 211000 592.792 -108.79 -7.79972 -108.79 632.519 -79.6702 1.78083 -79.9466 -1244.32 GPRESSAVG: 211000 590.635 -101.451 -15.5669 -105.333 635.856 -88.0499 9.74457 -84.7082 -1244.53 TIMING: 211000 CPU: 4892.82, 0.0231118/step Wall: 4892.82, 0.0231118/step, 37.165 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 211000 6441.3922 12264.6607 5007.9878 261.3873 -113035.6124 1142.7380 1.3367 0.0000 35212.0562 -52704.0534 308.5061 -87916.1097 -52528.3130 309.3668 -12600.7056 -347.4447 457704.4661 -6.3379 -6.0124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 211000 WRITING COORDINATES TO DCD FILE AT STEP 211000 WRITING COORDINATES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART VELOCITIES SMD 211100 -10.5241 -12.1403 5.48775 0 0 -154.295 PRESSURE: 211100 -11827.9 -247.859 137.238 -247.859 -11733.7 -77.0947 153.459 -69.6401 -13685 GPRESSURE: 211100 396.515 -107.522 190.825 46.7282 617.389 119.246 139.99 15.72 -1388.97 PRESSAVG: 211100 595.767 7.08127 93.1644 7.08127 636.046 -76.6392 101.351 -73.513 -1218.32 GPRESSAVG: 211100 588.544 2.8643 96.1836 8.40254 632.164 -64.1627 88.2521 -83.8398 -1220.33 ENERGY: 211100 6425.0994 12192.5344 5022.9241 240.6409 -112727.5181 996.7560 2.1226 0.0000 35103.5934 -52743.8472 307.5559 -87847.4406 -52568.3885 309.8022 -12415.5258 -125.0225 458064.6955 4.4962 0.1266 SMD 211200 -9.88398 -11.7549 5.41168 0 0 -149.079 PRESSURE: 211200 -11713.5 -700.034 17.3827 -700.034 -11482.2 -30.1229 28.2527 -32.7504 -13156.2 GPRESSURE: 211200 645.55 -456.446 -125.658 -324.341 792.955 217.929 -151.79 158.246 -1218.94 PRESSAVG: 211200 499.014 -122.42 -67.5549 -122.42 571.735 -99.8597 -54.8059 -97.2032 -1058.34 GPRESSAVG: 211200 496.06 -125.76 -80.8828 -125.165 568.759 -104.106 -43.8548 -84.3843 -1053.36 ENERGY: 211200 6438.2463 12312.0673 5038.1410 250.3558 -113299.6787 1299.8897 1.5207 0.0000 35156.5002 -52802.9576 308.0194 -87959.4578 -52609.4428 308.9592 -12117.3189 73.1891 456607.0394 4.1358 3.8189 SMD 211300 -10.0264 -11.6092 5.06688 0 0 -125.193 PRESSURE: 211300 -12117.4 -284.135 25.9712 -284.135 -11289.2 -245.544 33.4534 -250.454 -12915.1 GPRESSURE: 211300 -36.8662 -183.905 -37.0507 -159.639 733.465 -138.105 86.4167 -61.0859 -1292.59 PRESSAVG: 211300 526.485 -151.59 -19.3802 -151.59 575.223 -65.0373 -11.98 -68.9947 -1117.58 GPRESSAVG: 211300 529.593 -149.664 -6.46727 -139.459 575.551 -65.8375 -17.1375 -75.4973 -1121 ENERGY: 211300 6395.5433 12213.3156 4997.8201 250.0281 -112704.4685 904.3903 1.3926 0.0000 35171.4467 -52770.5319 308.1503 -87941.9786 -52587.4160 309.5733 -12107.2703 -198.6648 457899.4072 -5.2894 -5.2862 SMD 211400 -9.89385 -11.7846 4.79001 0 0 -106.026 PRESSURE: 211400 -12330.6 -172.784 -297.578 -172.784 -11536.3 -545.716 -290.957 -548.703 -13504 GPRESSURE: 211400 13.3637 -56.0608 -218.678 -35.5714 379.235 -323.451 -196.167 -222.851 -1604.57 PRESSAVG: 211400 469.597 -161.683 -154.485 -161.683 522.905 -154.252 -148.455 -159.15 -1004.67 GPRESSAVG: 211400 475.057 -167.067 -151.042 -168.809 527.395 -148.725 -144.552 -161.129 -1007.9 ENERGY: 211400 6432.8880 12174.0694 4943.2877 232.4358 -112995.3876 1085.0205 0.5059 0.0000 35250.2705 -52876.9099 308.8409 -88127.1804 -52690.1675 308.6978 -12456.9881 -403.9904 458093.9499 -4.0561 -1.8157 SMD 211500 -9.31033 -11.4988 4.60452 0 0 -93.2077 PRESSURE: 211500 -11642.5 -52.4941 37.1354 -52.4941 -11717.6 -351.076 49.2174 -363.443 -13475.1 GPRESSURE: 211500 391.153 42.2316 28.6529 51.5014 339.522 -129.779 72.8747 -146.731 -1558.85 PRESSAVG: 211500 491.52 -96.4306 -82.8211 -96.4306 503.015 -166.369 -75.3441 -174.508 -1025.02 GPRESSAVG: 211500 489.065 -96.5311 -79.0726 -103.992 506.951 -178.024 -81.7701 -160.125 -1021.87 ENERGY: 211500 6415.1889 12313.2295 4998.8082 264.0731 -113031.3818 896.2486 1.1123 0.0000 35273.0381 -52869.6831 309.0404 -88142.7212 -52679.4108 308.7639 -12278.4261 -276.0595 457474.7807 -10.1604 -8.6192 SMD 211600 -9.4058 -11.5479 4.87625 0 0 -112.157 PRESSURE: 211600 -10908 -178.498 -111.655 -178.498 -11179.7 -250.781 -101.352 -257.649 -13088.2 GPRESSURE: 211600 1185.32 -79.6053 97.3567 -163.389 883.59 8.18515 -108.959 26.923 -1039.61 PRESSAVG: 211600 562.035 -75.4566 -31.5583 -75.4566 505.437 -123.316 -20.2719 -134.379 -1174.63 GPRESSAVG: 211600 561.419 -80.6662 -34.8091 -67.2324 502.986 -113.751 -22.5174 -134.707 -1169.15 ENERGY: 211600 6396.5955 12122.0141 4947.9072 261.2589 -113224.9286 1351.4975 0.8974 0.0000 35283.5263 -52861.2317 309.1323 -88144.7580 -52675.9729 308.9471 -11725.3118 343.0985 456358.2743 -35.7201 -34.9147 SMD 211700 -9.96855 -12.0114 5.31482 0 0 -142.697 PRESSURE: 211700 -11551.6 -312.266 -61.5514 -312.266 -11545.5 -66.2981 -51.2329 -73.2642 -13438.8 GPRESSURE: 211700 684.122 -258.696 148.987 -343.15 660.029 108.961 -3.07153 160.548 -1208.62 PRESSAVG: 211700 501.851 -191.62 -18.5326 -191.62 664.489 5.19548 -7.72541 -2.9164 -1189.67 GPRESSAVG: 211700 503.561 -193.15 -18.226 -194.138 670.11 0.358494 0.293891 -11.1119 -1195.74 ENERGY: 211700 6339.0239 12170.7971 5033.5628 243.1863 -112832.8435 1059.4326 0.8193 0.0000 35109.6653 -52876.3562 307.6091 -87986.0215 -52685.2802 308.3320 -12178.6539 45.1764 458055.4483 -7.7754 -7.3553 SMD 211800 -9.61246 -12.0539 5.09854 0 0 -127.74 PRESSURE: 211800 -11860.4 5.05328 -17.1183 5.05328 -11935.3 -229.778 -7.00567 -239.409 -13427 GPRESSURE: 211800 309.962 -96.9009 129.255 -21.4432 264.433 -129.566 75.8875 -90.8044 -1155.48 PRESSAVG: 211800 616.816 -180.849 63.473 -180.849 595.81 -48.4973 71.9123 -56.6673 -1199.89 GPRESSAVG: 211800 621.055 -170.831 63.0013 -183.496 591.865 -45.2299 68.6985 -68.682 -1206.72 ENERGY: 211800 6349.3473 12174.4012 4980.2673 254.8523 -112982.1016 1048.5377 1.1910 0.0000 35318.7683 -52854.7366 309.4411 -88173.5048 -52664.2428 309.1225 -12407.5516 -193.6939 456876.2736 4.2459 2.0677 SMD 211900 -9.81441 -11.2895 5.09211 0 0 -127.363 PRESSURE: 211900 -11858.2 88.495 67.2148 88.495 -11645.9 27.6259 83.5151 32.8752 -12861.7 GPRESSURE: 211900 507.867 -69.0011 15.2101 143.706 568.492 48.1417 -26.1846 -138.507 -841.436 PRESSAVG: 211900 666.976 -121.381 79.4872 -121.381 444.434 -8.10884 93.7633 -6.97105 -1152.8 GPRESSAVG: 211900 659.12 -125.187 83.2527 -110.933 441.127 -4.68243 81.2095 5.87368 -1151.3 ENERGY: 211900 6379.4870 12220.1528 4997.3798 247.5538 -113206.8225 1134.1791 2.1475 0.0000 35369.1243 -52856.7983 309.8823 -88225.9226 -52670.0506 308.9552 -12121.9375 78.3077 456790.3420 -13.7965 -17.0174 SMD 212000 -10.2481 -11.1829 5.26189 0 0 -139.228 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 212000 -11415.3 -172.122 458.702 -172.122 -11687.5 -388.767 463.09 -388.208 -13265.3 GPRESSURE: 212000 639.116 -351.05 174.021 -335.251 644.072 -88.0752 327.883 -216.202 -1245.47 PRESSAVG: 212000 541.774 -63.8503 45.7076 -63.8503 621.423 -30.8261 60.0574 -30.5503 -1118.76 GPRESSAVG: 212000 547.322 -69.7803 33.2604 -68.5729 618.443 -30.4575 75.0117 -31.5861 -1119.38 TIMING: 212000 CPU: 4916.08, 0.0232625/step Wall: 4916.08, 0.0232625/step, 37.401 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 212000 6492.4079 12237.1917 4952.8720 240.1984 -113159.9360 1262.3691 0.8575 0.0000 35129.0755 -52844.9640 307.7791 -87974.0395 -52668.2215 309.0070 -12122.6774 12.5729 456979.0406 14.8132 15.4615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 212000 WRITING COORDINATES TO DCD FILE AT STEP 212000 WRITING COORDINATES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART VELOCITIES SMD 212100 -10.2534 -11.5001 5.08923 0 0 -127.302 PRESSURE: 212100 -11158.2 362.972 424.635 362.972 -10889.9 -343.828 431.326 -342.857 -13090.8 GPRESSURE: 212100 761.563 98.0834 160.245 16.6744 942.166 -231.098 56.8741 -95.4611 -1099.94 PRESSAVG: 212100 572.397 -20.8697 143.503 -20.8697 526.358 -32.5023 151.389 -31.5945 -1142.81 GPRESSAVG: 212100 571.095 -12.488 153.205 -28.6808 529.11 -38.4759 142.064 -31.9874 -1133.28 ENERGY: 212100 6311.7657 12244.8490 5025.3818 261.8729 -113178.5975 1227.2165 1.1383 0.0000 35258.2753 -52848.0980 308.9111 -88106.3733 -52665.2254 309.7254 -11712.9838 201.2622 456507.2569 -14.6865 -11.0256 SMD 212200 -10.3487 -11.865 5.34926 0 0 -145.438 PRESSURE: 212200 -11506.9 76.7385 147.207 76.7385 -11337.5 106.899 159.984 118.16 -13254.6 GPRESSURE: 212200 794.61 139.323 214.127 102.914 934.55 1.55684 241.677 209.526 -1210.69 PRESSAVG: 212200 567.66 -31.1361 108.18 -31.1361 616.117 -58.416 117.58 -53.8681 -1151.48 GPRESSAVG: 212200 567.751 -23.8066 111.921 -27.8596 626.814 -61.4953 114.085 -55.7221 -1156.31 ENERGY: 212200 6405.9968 12200.7302 5010.9032 233.4002 -113033.9298 1183.7474 1.4261 0.0000 35175.8645 -52821.8613 308.1890 -87997.7258 -52638.4184 308.9256 -12032.9921 172.8248 456645.2345 10.7672 12.7517 LDB: ============= START OF LOAD BALANCING ============== 4965.08 LDB: ============== END OF LOAD BALANCING =============== 4965.08 SMD 212300 -10.6307 -11.9351 5.55603 0 0 -159.873 PRESSURE: 212300 -12165 70.5036 12.3654 70.5036 -12557.6 112.781 26.3468 115.982 -13873.2 GPRESSURE: 212300 24.8962 3.43889 181.209 -104.766 115.738 81.6352 87.394 246.288 -1806.93 PRESSAVG: 212300 627.274 2.48491 33.2975 2.48491 563.341 -30.1073 46.9673 -21.9114 -1108.21 GPRESSAVG: 212300 631.472 -0.586617 35.2618 -0.894219 560.861 -20.8403 57.9635 -28.5639 -1115.84 ENERGY: 212300 6388.5274 12321.5491 5013.3189 251.8981 -112879.5842 848.4275 1.1820 0.0000 35249.2202 -52805.4610 308.8317 -88054.6812 -52622.7152 309.5680 -12865.2873 -555.4315 456663.2736 27.4669 25.4962 LDB: ============= START OF LOAD BALANCING ============== 4967.4 LDB: TIME 4967.4 LOAD: AVG 1.53399 MAX 1.58354 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25421 LDB: TIME 4967.4 LOAD: AVG 1.53399 MAX 1.58354 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25421 LDB: ============== END OF LOAD BALANCING =============== 4967.4 SMD 212400 -10.6304 -11.9974 5.23126 0 0 -137.378 PRESSURE: 212400 -11201.7 -493.241 -232.436 -493.241 -11403.2 46.0093 -227.34 48.8655 -12912.8 GPRESSURE: 212400 938.613 -213.588 -112.882 -223.138 1102.87 -110.668 -85.7677 60.6889 -841.484 PRESSAVG: 212400 544.106 -105.834 -30.2558 -105.834 568.215 3.09637 -18.6445 6.11877 -1131.79 GPRESSAVG: 212400 543.305 -108.986 -32.7759 -95.6637 565.194 -1.50142 -16.4535 11.9862 -1128.77 ENERGY: 212400 6391.0816 12151.5806 5011.5908 244.8451 -113255.3656 1288.7206 0.4643 0.0000 35338.7829 -52828.2997 309.6164 -88167.0826 -52637.4380 309.7313 -11839.2276 399.9991 455524.5206 -6.4890 -6.7553 SMD 212500 -9.95912 -11.8814 5.42302 0 0 -150.771 PRESSURE: 212500 -11405.8 177.244 -22.6932 177.244 -11919.3 -20.785 -19.4756 -12.2326 -12485.9 GPRESSURE: 212500 1101.99 203.911 -114.542 64.683 640.486 -129.677 -144.22 -160.514 -415.206 PRESSAVG: 212500 607.112 -86.3975 48.3946 -86.3975 480.87 -53.8644 51.1926 -46.4549 -1099.19 GPRESSAVG: 212500 600.481 -94.2705 37.9699 -96.5968 477.403 -57.3881 43.8789 -34.9623 -1095.53 ENERGY: 212500 6325.7216 12294.8260 4983.5100 250.8457 -113411.5763 1327.5895 1.0927 0.0000 35448.0136 -52779.9772 310.5734 -88227.9908 -52592.4558 308.8382 -11936.9921 442.4242 456114.1842 -3.7357 -5.8805 SMD 212600 -10.2619 -11.6162 4.93429 0 0 -116.884 PRESSURE: 212600 -12049.6 -38.9146 15.6725 -38.9146 -11730 -245.619 16.0194 -234.637 -13176.8 GPRESSURE: 212600 582.471 0.924164 -45.2657 97.482 568.306 -245.004 -9.9528 -123.839 -1133.63 PRESSAVG: 212600 634.204 -22.032 -20.0188 -22.032 514.533 5.09667 -18.2748 14.7509 -1227.36 GPRESSAVG: 212600 636.362 -26.2138 -12.7447 -18.1062 510.39 28.6166 -22.0965 -5.48575 -1231.14 ENERGY: 212600 6352.2942 12277.5219 4982.8420 247.6792 -113272.1733 1264.1450 1.4443 0.0000 35332.0750 -52814.1719 309.5577 -88146.2469 -52634.8693 309.7100 -12318.8003 5.7167 456696.9951 -26.2089 -28.1292 SMD 212700 -10.1882 -11.2986 5.91392 0 0 -185.017 PRESSURE: 212700 -12056.5 25.9867 136.607 25.9867 -11403.8 -236.51 137.228 -232.242 -12779.3 GPRESSURE: 212700 249.107 -36.6511 -33.7721 -96.8961 618.845 -37.35 2.72084 -186.523 -860.877 PRESSAVG: 212700 505.758 -89.2551 -20.1792 -89.2551 625.398 48.0508 -18.509 54.2001 -1085.16 GPRESSAVG: 212700 506.028 -78.1526 -18.0801 -97.1926 626.948 24.6165 -21.7049 77.6126 -1090.88 ENERGY: 212700 6329.1536 12305.1935 5047.3424 247.0294 -113365.6830 1392.9626 1.8021 0.0000 35141.9591 -52900.2402 307.8920 -88042.1994 -52714.0088 309.3499 -12079.8841 2.3584 456731.4007 15.3315 14.0328 SMD 212800 -9.98129 -11.4222 5.73851 0 0 -172.899 PRESSURE: 212800 -11377 54.1091 180.486 54.1091 -11124.7 314.633 181.822 312.496 -13212.8 GPRESSURE: 212800 787.799 71.5863 -74.4713 14.2796 646.324 407.791 133.815 326.511 -1100.2 PRESSAVG: 212800 593.326 -39.2203 7.82184 -39.2203 547.747 78.7127 6.82214 81.6932 -1132.71 GPRESSAVG: 212800 586.204 -37.8345 8.23017 -41.2161 554.394 77.7797 10.9892 65.4676 -1126.35 ENERGY: 212800 6400.2686 12260.4578 5031.5501 244.7504 -113142.4939 1139.4300 0.8990 0.0000 35206.3362 -52858.8017 308.4560 -88065.1379 -52674.7053 309.4902 -11904.8460 111.3067 457094.6680 2.7882 4.7483 SMD 212900 -9.52698 -11.2586 5.1724 0 0 -133.636 PRESSURE: 212900 -11733.2 -34.9162 84.9281 -34.9162 -11094.1 191.9 91.3008 192.152 -12581.8 GPRESSURE: 212900 540.593 -40.5057 244.457 -184.053 803.735 166.942 80.2981 112.376 -624.524 PRESSAVG: 212900 603.883 -96.9001 -9.74773 -96.9001 572.691 55.9553 -7.90212 55.5474 -1263.65 GPRESSAVG: 212900 609.249 -100.404 -13.4025 -100.298 570.651 67.6343 -6.38008 54.1829 -1262.44 ENERGY: 212900 6299.0181 12386.5380 5086.6605 248.8255 -113407.1113 1258.2737 0.7541 0.0000 35279.0739 -52847.9676 309.0933 -88127.0415 -52667.3726 309.8439 -11803.0173 239.9349 457276.3901 -29.0257 -27.5124 SMD 213000 -9.6881 -11.1749 4.70159 0 0 -100.994 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 213000 -10380.3 91.3503 -148.643 91.3503 -10982.1 259.79 -152.061 260.347 -13007.1 GPRESSURE: 213000 1246.85 -44.1581 -7.61746 -27.2036 1116.55 90.0271 -9.13492 191.333 -863.039 PRESSAVG: 213000 557.303 -27.9768 -96.6593 -27.9768 633.76 -0.154568 -94.7057 1.38915 -1200.91 GPRESSAVG: 213000 557.507 -35.8166 -89.3567 -20.3353 634.914 -8.49669 -91.5691 2.15367 -1206.27 TIMING: 213000 CPU: 4939.26, 0.0231809/step Wall: 4939.26, 0.0231809/step, 37.2632 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 213000 6321.7890 12180.9769 5041.4560 252.4097 -113459.1063 1519.3312 0.4688 0.0000 35310.8395 -52831.8352 309.3716 -88142.6747 -52650.9065 309.5735 -11456.5021 500.1179 456226.7427 -3.2816 -4.6160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 213000 WRITING COORDINATES TO DCD FILE AT STEP 213000 WRITING COORDINATES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART VELOCITIES SMD 213100 -10.0698 -11.2972 5.01934 0 0 -123.14 PRESSURE: 213100 -11283 256.55 -152.059 256.55 -11757.6 -39.1969 -160.088 -23.309 -13639.2 GPRESSURE: 213100 663.375 215.303 152.334 13.5755 715.532 -209.32 34.3242 -123.33 -1343.68 PRESSAVG: 213100 636.902 34.7005 36.7799 34.7005 669.005 30.9547 32.7634 39.997 -1294.44 GPRESSAVG: 213100 642.728 41.8454 31.104 38.6883 672.935 32.1327 27.4204 45.8784 -1289.89 ENERGY: 213100 6421.9054 12341.0966 5054.2034 244.1471 -113276.0619 1160.7184 2.1222 0.0000 35276.8609 -52775.0079 309.0739 -88051.8689 -52593.6171 310.2657 -12226.6095 11.7429 456889.0175 3.8224 8.5906 SMD 213200 -9.89815 -11.905 4.79353 0 0 -107.521 PRESSURE: 213200 -11659.9 197.305 -164.395 197.305 -11838.7 386.905 -165.228 405.088 -13468.1 GPRESSURE: 213200 443.212 -75.2409 -132.892 85.5487 480.111 334.757 -57.3616 110.207 -1249.25 PRESSAVG: 213200 638.854 -42.9035 -23.2044 -42.9035 588.357 76.9356 -28.637 95.4118 -1244.63 GPRESSAVG: 213200 634.925 -45.447 -24.8841 -45.9649 591.752 75.9802 -24.2829 81.6194 -1244.33 ENERGY: 213200 6440.9129 12260.2790 5063.5243 256.3503 -113323.3580 1275.2322 1.5300 0.0000 35207.0440 -52818.4853 308.4622 -88025.5293 -52635.7788 309.9639 -12322.2163 -108.6409 456173.0756 -5.8079 -5.8851 SMD 213300 -10.135 -12.0358 4.92272 0 0 -116.566 PRESSURE: 213300 -11180.3 -30.6332 122.315 -30.6332 -11456.7 356.612 112.965 373.079 -13408.8 GPRESSURE: 213300 824.35 -182.39 84.4283 -138.91 644.994 67.7678 -142.067 155.754 -1090.3 PRESSAVG: 213300 733.896 -125.956 -31.4414 -125.956 643.279 -59.5253 -34.9532 -39.8814 -1341.39 GPRESSAVG: 213300 732.521 -126.836 -34.9356 -110.273 634.476 -61.7639 -43.2089 -32.543 -1343.05 ENERGY: 213300 6287.7641 12349.6687 5052.8069 238.2257 -113232.8404 1208.3566 2.2438 0.0000 35235.9185 -52857.8560 308.7152 -88093.7745 -52667.3076 308.9056 -12015.2698 126.3465 455915.7591 11.9268 7.9809 SMD 213400 -11.2548 -12.1368 5.86181 0 0 -181.883 PRESSURE: 213400 -12089.9 -237.343 -52.38 -237.343 -12417.5 -129.82 -54.9235 -122.254 -13836.7 GPRESSURE: 213400 230.061 -71.1326 -25.5297 -40.7934 91.5193 -338.399 -59.7156 -247.43 -1536.23 PRESSAVG: 213400 676.168 -95.7759 64.5654 -95.7759 683.053 40.1552 56.5539 47.8276 -1337.22 GPRESSAVG: 213400 677.459 -79.6584 69.8445 -112.912 689.383 35.1249 56.1691 58.5353 -1336.42 ENERGY: 213400 6338.6231 12228.1034 5082.1457 255.6836 -113228.6943 1051.4903 1.4493 0.0000 35447.2142 -52823.9848 310.5664 -88271.1989 -52630.4697 309.2305 -12781.3554 -404.8817 456746.5932 7.3347 10.1409 SMD 213500 -11.2711 -12.2362 5.20448 0 0 -136.282 PRESSURE: 213500 -11574.2 -81.0244 -189.325 -81.0244 -11607.4 165.614 -183.906 179.442 -13437 GPRESSURE: 213500 249.841 -88.0717 -139.211 2.49596 519.306 27.668 -185.03 58.124 -1333.8 PRESSAVG: 213500 584.853 -22.6416 -37.7516 -22.6416 634.548 8.84142 -36.0637 22.1979 -1285.9 GPRESSAVG: 213500 586.96 -36.7418 -31.4169 -12.049 626.402 19.5677 -38.989 11.8941 -1287.19 ENERGY: 213500 6442.5497 12284.7175 5022.7321 266.8214 -112947.3108 1059.5340 1.4490 0.0000 35082.1558 -52787.3513 307.3680 -87869.5071 -52603.4130 310.2698 -12206.1857 -188.2163 456227.7513 -22.1676 -24.6093 SMD 213600 -10.1845 -12.0717 5.28445 0 0 -141.908 PRESSURE: 213600 -11389 -12.9965 -222.967 -12.9965 -11392.6 255.884 -222.477 271.603 -13867.1 GPRESSURE: 213600 774.32 -40.8394 -183.858 -33.5806 1035.37 165.859 -146.557 149.031 -1439.61 PRESSAVG: 213600 574.28 -78.3083 13.8869 -78.3083 658.9 140.646 16.4359 155.719 -1274.32 GPRESSAVG: 213600 572.141 -75.5182 4.1353 -87.6309 656.706 142.67 26.1114 161.206 -1270.91 ENERGY: 213600 6411.8835 12251.1041 5049.3062 259.3568 -113312.9941 1232.0905 1.3912 0.0000 35366.9575 -52740.9042 309.8633 -88107.8617 -52561.2569 310.3161 -12216.2639 123.3596 456350.8853 -13.7133 -14.0195 SMD 213700 -10.0875 -11.7117 5.09594 0 0 -128.879 PRESSURE: 213700 -11393 -301.731 82.6048 -301.731 -11299.7 -136.161 89.1236 -114.094 -13823.3 GPRESSURE: 213700 979.13 -323.297 -18.555 -227.908 921.154 5.86658 89.9648 25.3102 -1350.07 PRESSAVG: 213700 642.907 -31.5712 -31.2293 -31.5712 736.794 52.1621 -26.4122 71.8801 -1332.35 GPRESSAVG: 213700 649.014 -40.0295 -25.0782 -19.8008 734.966 53.0956 -26.0657 63.7987 -1334.64 ENERGY: 213700 6397.3869 12297.1783 5044.3822 247.6414 -113216.9968 1183.3045 1.8905 0.0000 35374.7415 -52670.4716 309.9315 -88045.2131 -52482.9447 310.0416 -12171.9901 183.4036 455420.4761 15.7823 16.4449 SMD 213800 -10.0396 -12.3208 4.80832 0 0 -108.965 PRESSURE: 213800 -11774.1 -432.163 -137.482 -432.163 -11375.3 252.079 -129.951 269.776 -12975.7 GPRESSURE: 213800 497.802 -293.609 -22.1403 -315.048 636.086 -9.88381 53.209 137.673 -783.83 PRESSAVG: 213800 602.106 -78.3745 30.9749 -78.3745 748.172 51.6038 39.0326 70.8866 -1255.76 GPRESSAVG: 213800 602.871 -62.6417 38.1032 -86.8335 745.65 50.6742 47.2398 73.1469 -1259.47 ENERGY: 213800 6406.0814 12408.8035 5056.7093 255.3454 -113131.1505 1079.2309 2.3019 0.0000 35287.7241 -52634.9540 309.1691 -87922.6782 -52450.4762 310.6459 -12041.7007 116.6862 456150.1869 31.5058 29.6846 SMD 213900 -10.3583 -12.5247 5.39681 0 0 -149.922 PRESSURE: 213900 -11582.5 -258.507 -241.295 -258.507 -11549.4 -137.204 -237.882 -114.035 -12885 GPRESSURE: 213900 843.119 -153.138 14.0497 -95.2548 575.337 -100.734 -44.4935 -121.348 -938.734 PRESSAVG: 213900 585.364 -125.698 -127.012 -125.698 556.539 29.39 -119.416 46.3789 -1138.05 GPRESSAVG: 213900 577.197 -139.865 -121.225 -123.622 562.08 29.4865 -118.506 36.4923 -1137.24 ENERGY: 213900 6361.5299 12299.4459 5079.2970 269.1331 -113320.8873 1348.4794 2.0600 0.0000 35355.0453 -52605.8967 309.7589 -87960.9420 -52425.4433 310.7442 -12005.6139 159.9075 456168.4194 1.2837 0.6787 SMD 214000 -10.4862 -11.9983 5.51505 0 0 -158.207 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 214000 -11769 -158.448 -86.9355 -158.448 -11456.2 122.784 -88.6635 141.952 -13122.3 GPRESSURE: 214000 466.678 98.305 -27.7631 -22.3056 337.398 43.5337 119.744 -36.8198 -1353.59 PRESSAVG: 214000 623.801 -140.811 25.0973 -140.811 639.173 -26.6003 24.4735 -5.92586 -1232.91 GPRESSAVG: 214000 626.76 -144.029 13.4618 -137.616 637.882 -35.217 21.3667 3.3803 -1230.13 TIMING: 214000 CPU: 4962.47, 0.0232055/step Wall: 4962.47, 0.0232055/step, 37.2964 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 214000 6478.6487 12190.8747 5054.2864 233.2923 -113451.0821 1504.3910 0.8093 0.0000 35288.9483 -52699.8315 309.1798 -87988.7798 -52517.0372 309.9596 -12115.8564 -183.1707 456577.6825 10.0214 11.5050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 214000 WRITING COORDINATES TO DCD FILE AT STEP 214000 WRITING COORDINATES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART VELOCITIES SMD 214100 -10.3022 -11.8546 4.91975 0 0 -116.915 PRESSURE: 214100 -11242.8 -100.914 -410.913 -100.914 -11001.9 357.49 -405.649 369.831 -12979 GPRESSURE: 214100 875.249 -331.415 -261.068 -190.694 900.996 176.204 -191.561 203.702 -1202.62 PRESSAVG: 214100 687.36 -100.05 -5.10276 -100.05 667.42 4.45585 -2.66319 20.6355 -1289.6 GPRESSAVG: 214100 680.23 -84.768 -15.2524 -106.123 671.447 13.2316 0.258308 18.9301 -1290.99 ENERGY: 214100 6357.7513 12325.4354 5046.7386 249.0691 -113088.7289 1276.2444 0.9560 0.0000 35207.2840 -52625.2503 308.4643 -87832.5342 -52438.2876 310.1248 -11741.2358 191.2077 457043.8577 21.7258 20.2288 SMD 214200 -10.1241 -12.1304 4.67809 0 0 -100.195 PRESSURE: 214200 -11400.2 351.982 -267.651 351.982 -11491.9 12.6608 -264.028 22.1373 -13206.3 GPRESSURE: 214200 790.506 393.889 -101.405 130.15 523.88 -36.809 -105.88 101.824 -1181.7 PRESSAVG: 214200 549.092 -74.2428 58.0329 -74.2428 508.881 27.53 63.3788 39.8523 -1180.6 GPRESSAVG: 214200 553.317 -91.4488 65.6652 -73.4719 512.29 21.9051 53.5803 45.7937 -1177.69 ENERGY: 214200 6345.6432 12316.3967 5031.3989 261.0661 -113501.0861 1323.8090 1.6278 0.0000 35434.9601 -52786.1842 310.4591 -88221.1443 -52599.8949 309.8734 -12032.7845 44.2289 456101.8770 -40.8762 -37.3597 SMD 214300 -10.1884 -11.5067 4.60361 0 0 -95.0899 PRESSURE: 214300 -11841.3 -617.295 -131.57 -617.295 -11702.7 492.184 -129.117 494.227 -13653.4 GPRESSURE: 214300 543.112 -304.603 19.6054 -333.818 105.286 273.205 -134.735 246.021 -1547.53 PRESSAVG: 214300 693.323 -81.4415 113.718 -81.4415 576.503 47.3995 115.632 52.5598 -1199.19 GPRESSAVG: 214300 698.854 -70.706 111.755 -81.8609 570.529 49.2716 110.552 43.9262 -1196.98 ENERGY: 214300 6451.6745 12242.1994 4998.3027 224.1348 -113454.1612 1408.9999 1.3018 0.0000 35355.7323 -52771.8157 309.7649 -88127.5480 -52587.4042 309.6828 -12399.1525 -299.7093 456798.6700 23.5459 24.1348 SMD 214400 -10.4533 -11.0355 5.04296 0 0 -125.684 PRESSURE: 214400 -11457.6 -346.115 121.815 -346.115 -11326.5 290.016 121.311 302.58 -13359.1 GPRESSURE: 214400 462.038 -198.555 194.483 -254.53 716.639 402.088 80.9402 143.061 -1242.97 PRESSAVG: 214400 513.742 -141.761 58.1835 -141.761 626.84 -31.8583 57.8682 -24.1787 -1151.84 GPRESSAVG: 214400 507.506 -145.013 49.3435 -140.929 639.603 -19.511 64.3897 -22.9156 -1155.34 ENERGY: 214400 6357.1418 12237.1570 5001.8226 218.0151 -113416.1044 1425.5444 1.1023 0.0000 35488.7845 -52686.5367 310.9307 -88175.3212 -52505.2484 310.3679 -12047.7476 -21.4305 457324.5245 -3.7515 -2.7421 SMD 214500 -10.7346 -11.1515 4.97983 0 0 -121.368 PRESSURE: 214500 -11401.2 -283.025 223.727 -283.025 -10881.7 -59.6938 223.416 -52.1386 -12512.5 GPRESSURE: 214500 954.077 -69.129 127.785 -312.73 918.542 -146.637 142.574 -141.743 -645.959 PRESSAVG: 214500 492.963 -137.946 81.6516 -137.946 560.343 86.1985 80.5059 95.0039 -1097.99 GPRESSAVG: 214500 491.806 -136.414 87.1953 -150.893 552.192 80.1499 89.8102 95.2251 -1095.19 ENERGY: 214500 6438.5360 12261.2470 5038.7723 254.1416 -113111.1662 1264.0259 1.2381 0.0000 35167.2038 -52686.0015 308.1132 -87853.2052 -52510.3547 310.3173 -11598.4473 408.8868 456622.1069 -14.8942 -17.0637 SMD 214600 -10.7787 -11.2406 5.0278 0 0 -124.77 PRESSURE: 214600 -11634 -29.2718 135.083 -29.2718 -11112.2 -130.159 145.097 -112.719 -13246.7 GPRESSURE: 214600 804.695 64.3806 136.741 -9.30769 879.171 -320.903 117.929 -177.754 -735.088 PRESSAVG: 214600 580.541 -77.0917 130.669 -77.0917 638.144 19.9203 134.281 30.7505 -1185.85 GPRESSAVG: 214600 592.075 -78.2618 140.129 -61.2657 637.104 19.9812 118.102 14.9277 -1187.3 ENERGY: 214600 6368.8891 12212.3087 5033.7639 243.9517 -113384.3469 1423.4436 1.8837 0.0000 35449.4585 -52650.6476 310.5861 -88100.1062 -52456.5741 310.0360 -11997.6267 316.2593 456063.3289 10.9437 13.9612 SMD 214700 -10.5782 -11.896 4.97206 0 0 -120.967 PRESSURE: 214700 -11691.1 -157.353 -324.445 -157.353 -11534 -206.078 -317.86 -195.521 -13924.8 GPRESSURE: 214700 636.14 -228.985 -136.738 -148.575 574.339 -68.5033 -206.185 -320.564 -1695.02 PRESSAVG: 214700 549.535 -151.251 29.1001 -151.251 697.626 -62.4592 38.1242 -47.9207 -1171.14 GPRESSAVG: 214700 539.262 -141.169 33.2809 -154.131 700.941 -64.2628 40.8569 -34.9851 -1170.86 ENERGY: 214700 6416.9889 12404.0331 5040.0884 245.1441 -112847.7386 1005.3679 1.0781 0.0000 35074.6517 -52660.3866 307.3023 -87735.0383 -52475.1827 310.0505 -12383.3077 -161.5132 456121.2843 25.3406 23.1157 SMD 214800 -10.2852 -12.4779 5.18533 0 0 -135.855 PRESSURE: 214800 -11813.5 87.9787 142.593 87.9787 -11978.7 -474.898 146.376 -469.656 -13461.8 GPRESSURE: 214800 509.263 -190.686 207.316 -251.958 306.045 -361.733 -35.3996 -279.206 -1385.06 PRESSAVG: 214800 598.835 -122.15 39.6191 -122.15 673.073 -94.5745 45.9022 -86.6769 -1256.16 GPRESSAVG: 214800 601.256 -131.299 29.6178 -131.873 673.856 -99.7622 49.0585 -75.0626 -1258.16 ENERGY: 214800 6394.9643 12281.7080 5063.8568 243.7659 -113129.2802 992.1378 1.4768 0.0000 35433.1075 -52718.2632 310.4429 -88151.3707 -52532.5616 310.5606 -12417.9797 -189.9165 455416.6953 5.2484 5.6506 SMD 214900 -10.8112 -12.2033 5.21028 0 0 -137.657 PRESSURE: 214900 -11725.7 80.165 -17.2805 80.165 -11710.7 -304.516 -17.8817 -286.919 -13118.3 GPRESSURE: 214900 560.599 50.4247 47.9193 -61.0857 579.582 -169.574 -98.5976 -148.123 -1062.99 PRESSAVG: 214900 654.776 -86.698 32.9966 -86.698 665.141 -77.8336 35.4318 -68.1162 -1302.53 GPRESSAVG: 214900 659.672 -89.0178 34.1113 -80.954 660.129 -64.53 41.9373 -70.7835 -1306.87 ENERGY: 214900 6440.0562 12315.4654 5027.3500 237.1226 -113236.4885 1241.2602 0.8842 0.0000 35235.0537 -52739.2961 308.7076 -87974.3498 -52553.4645 310.2457 -12184.9053 25.7300 455356.7749 5.7948 4.3100 SMD 215000 -10.9151 -12.5363 5.13802 0 0 -132.706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 215000 -11655 -133.885 170.108 -133.885 -11971.4 -186.348 172.294 -163.752 -13238.4 GPRESSURE: 215000 569.554 -99.8998 15.7759 -101.012 209.716 -72.553 50.8377 -128.877 -1206.65 PRESSAVG: 215000 567.873 -121.811 -2.2905 -121.811 523.808 -161.499 -2.79366 -142.309 -1108.85 GPRESSAVG: 215000 557.33 -118.138 6.34867 -118.317 520.592 -166.617 -16.3928 -146.154 -1103.79 TIMING: 215000 CPU: 4985.73, 0.0232637/step Wall: 4985.73, 0.0232637/step, 37.3835 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 215000 6391.5783 12096.9578 5049.6743 245.8591 -113211.6701 1192.5617 1.9435 0.0000 35452.3900 -52780.7054 310.6118 -88233.0954 -52592.6342 310.3507 -12288.2698 -142.4593 455567.2150 -5.7242 -8.6240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 WRITING COORDINATES TO DCD FILE AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES SMD 215100 -11.0679 -12.0796 4.7959 0 0 -109.005 PRESSURE: 215100 -12161.8 -810.994 261.76 -810.994 -11683.8 -486.685 271.174 -478.522 -13475.9 GPRESSURE: 215100 145.705 -526.008 131.688 -679.108 322.675 -89.0059 33.2778 -328.539 -1416.98 PRESSAVG: 215100 575.489 -134.188 78.2243 -134.188 530.867 -212.933 85.7371 -196.853 -1134.74 GPRESSAVG: 215100 575.203 -126.63 70.7257 -125.915 529.647 -214.02 76.8622 -195.462 -1136.08 ENERGY: 215100 6340.6054 12175.0008 5057.3028 237.1578 -113332.5797 1181.3837 1.2286 0.0000 35510.1819 -52829.7187 311.1181 -88339.9005 -52646.1516 310.2496 -12440.5265 -316.1991 456062.1617 -9.4610 -10.4098 SMD 215200 -10.2722 -11.733 4.69536 0 0 -102.089 PRESSURE: 215200 -11326.7 -187.631 -123.972 -187.631 -11198.1 -86.4842 -125.272 -82.6752 -12931.5 GPRESSURE: 215200 1118.44 -98.4485 -129.691 -4.05491 925.048 -207.1 -105.317 -23.6364 -903.134 PRESSAVG: 215200 571.693 -142.521 62.3969 -142.521 576.707 -153.962 66.3504 -146.858 -1080.8 GPRESSAVG: 215200 573.693 -146.778 65.5204 -144.705 582.358 -159.698 82.987 -143.805 -1079.1 ENERGY: 215200 6403.0442 12242.7285 5058.2635 247.1807 -113525.3672 1320.4624 1.1254 0.0000 35351.5742 -52900.9883 309.7285 -88252.5625 -52713.2670 310.3422 -11818.7815 380.1171 455111.8800 22.5342 25.6510 SMD 215300 -9.6947 -11.1585 5.18175 0 0 -135.953 PRESSURE: 215300 -12038.6 -502.263 219.436 -502.263 -11425.3 -200.578 216.03 -192.465 -12860.3 GPRESSURE: 215300 131.19 -176.148 115.019 -248.929 725.348 -120.289 204.847 -202.89 -1164.15 PRESSAVG: 215300 638.277 -125.38 2.73804 -125.38 486.444 -103.713 1.0664 -97.401 -1157.77 GPRESSAVG: 215300 642.464 -120.717 7.42961 -130.68 488.553 -102.976 2.02228 -98.7211 -1160.34 ENERGY: 215300 6494.7435 12249.4768 4993.7994 235.9726 -113197.5779 1178.3990 1.8790 0.0000 35159.4712 -52883.8365 308.0454 -88043.3077 -52696.2899 309.8441 -12108.0716 -102.5358 455747.8391 -11.0172 -9.7752 SMD 215400 -9.77449 -11.5504 5.10744 0 0 -130.86 PRESSURE: 215400 -11837.6 -9.21541 259.176 -9.21541 -11700.4 -145.501 268.444 -131.988 -13012 GPRESSURE: 215400 548.268 -35.0214 132.047 101.801 757.663 -13.78 61.2266 -21.5672 -1037.78 PRESSAVG: 215400 547.839 -212.445 -44.4115 -212.445 445.938 -221.178 -42.5682 -211.223 -1050.22 GPRESSAVG: 215400 545.714 -209.597 -56.6066 -212.502 452.794 -209.641 -39.6432 -215.824 -1050.79 ENERGY: 215400 6441.7252 12168.4966 5062.3141 240.5937 -113115.7115 1004.1582 2.8269 0.0000 35349.7220 -52845.8749 309.7123 -88195.5969 -52653.6916 309.6243 -12183.3335 89.3836 455271.7937 -18.8155 -17.4262 SMD 215500 -10.2311 -12.2325 4.95729 0 0 -120.497 PRESSURE: 215500 -12106.6 -419.156 507.153 -419.156 -11628.7 -542.631 510.197 -534.314 -13133.7 GPRESSURE: 215500 511.353 -265.393 385.562 -139.107 714.437 -548.057 247.212 -239.566 -1165.34 PRESSAVG: 215500 657.677 -176.889 68.4447 -176.889 547.544 -118.82 75.7335 -107.866 -1235.85 GPRESSAVG: 215500 654.495 -180.444 67.8214 -173.595 544.713 -134.013 68.7354 -110.214 -1229.36 ENERGY: 215500 6498.9236 12334.9147 5014.5208 216.7710 -113520.4423 1386.6662 1.1665 0.0000 35381.9886 -52685.4911 309.9950 -88067.4796 -52504.3259 310.2526 -12289.6757 20.1502 454939.2689 -10.2084 -10.0502 SMD 215600 -10.4856 -12.0259 5.2215 0 0 -138.923 PRESSURE: 215600 -11758 -322.951 219.766 -322.951 -12042.5 219.003 229.104 222.682 -13360.3 GPRESSURE: 215600 537.623 -234.318 -118.43 -192.9 439.728 16.7739 94.0675 51.8723 -1654.07 PRESSAVG: 215600 691.967 -48.5971 81.0405 -48.5971 550.236 -163.402 87.1558 -157.646 -1244.13 GPRESSAVG: 215600 693.273 -56.9972 91.7613 -50.6981 549.273 -158.015 81.5711 -155.585 -1251.71 ENERGY: 215600 6510.2392 12215.0622 5008.7477 250.0955 -113218.9179 1137.4513 1.3482 0.0000 35371.7180 -52724.2558 309.9050 -88095.9738 -52542.1606 311.4057 -12386.9451 -225.5726 454380.5859 -0.6417 -3.0539 SMD 215700 -10.499 -11.5833 4.80161 0 0 -109.819 PRESSURE: 215700 -11861 290.829 188.488 290.829 -11562.1 -66.4044 199.859 -65.6256 -13455.2 GPRESSURE: 215700 597.195 147.145 71.5109 216.619 796.112 -226.348 102.564 -208.253 -1471.03 PRESSAVG: 215700 686.181 -84.3342 100.948 -84.3342 637.879 -89.1227 112.964 -87.9344 -1277.54 GPRESSAVG: 215700 685.447 -84.0953 85.8739 -82.128 626.183 -89.0609 116.294 -87.081 -1274.7 ENERGY: 215700 6404.3569 12419.8507 5055.0119 263.9489 -113282.4847 1202.2640 1.1980 0.0000 35172.7008 -52763.1536 308.1613 -87935.8543 -52569.9614 310.3516 -12292.7330 -25.9065 455445.0996 15.5051 12.3107 SMD 215800 -10.3481 -11.8303 4.52263 0 0 -90.5053 PRESSURE: 215800 -11569.4 -50.5936 226.185 -50.5936 -11147.8 100.695 220.569 106.772 -13181.8 GPRESSURE: 215800 903.872 -122.253 48.3259 -101.973 992.747 -107.281 -77.0425 12.0126 -1139.84 PRESSAVG: 215800 767.328 -66.7823 139.477 -66.7823 529.628 -58.4528 141.095 -53.9112 -1376.68 GPRESSAVG: 215800 764.031 -63.799 145.251 -73.5527 527.015 -64.7748 142.264 -65.3694 -1374.66 ENERGY: 215800 6420.5838 12178.2201 5090.8641 258.1358 -113400.0383 1310.7575 1.2384 0.0000 35317.6009 -52822.6377 309.4309 -88140.2386 -52635.9993 310.2004 -11966.3036 252.2609 454465.5576 -26.5741 -27.8714 SMD 215900 -10.6447 -12.0551 4.81783 0 0 -111.085 PRESSURE: 215900 -10822.8 -197.253 -78.4086 -197.253 -11302.5 215.879 -75.6864 220.023 -13228.4 GPRESSURE: 215900 1162.39 -262.523 -4.79566 -83.5503 651.8 167.694 80.6918 114.555 -1206.28 PRESSAVG: 215900 630.446 -13.8332 58.7573 -13.8332 517.45 -59.176 57.7239 -55.4534 -1109.45 GPRESSAVG: 215900 626.974 -21.5495 69.1782 -2.5231 530.046 -49.8084 58.219 -52.9695 -1118.89 ENERGY: 215900 6401.8001 12082.3173 5055.5431 250.5119 -113424.9638 1427.9436 1.9078 0.0000 35375.0584 -52829.8816 309.9343 -88204.9400 -52635.9710 309.9132 -11784.5781 202.6363 455243.5548 12.8140 12.7094 SMD 216000 -11.1158 -11.7788 4.87818 0 0 -115.348 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 216000 -11883.6 -126.362 86.9558 -126.362 -11141.5 -321.298 91.2155 -319.085 -13778.6 GPRESSURE: 216000 437.679 -63.1141 -7.70059 -57.0353 675.136 -180.545 92.8116 -132.994 -1576.15 PRESSAVG: 216000 721.663 -110.757 140.479 -110.757 588.009 -109.433 144.23 -105.784 -1261.11 GPRESSAVG: 216000 721.799 -104.909 134.345 -115.785 597.317 -109.866 160.203 -91.6896 -1254.11 TIMING: 216000 CPU: 5008.91, 0.0231809/step Wall: 5008.91, 0.0231809/step, 37.244 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 216000 6395.5127 12167.5414 5010.8067 243.0248 -113356.0454 1266.4146 1.4158 0.0000 35346.1044 -52925.2252 309.6806 -88271.3295 -52735.9507 310.1340 -12267.9087 -154.4444 455693.1985 16.1888 21.6700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 216000 WRITING COORDINATES TO DCD FILE AT STEP 216000 WRITING COORDINATES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART VELOCITIES SMD 216100 -10.6614 -11.395 4.8805 0 0 -115.579 PRESSURE: 216100 -11452.6 -50.4794 425.709 -50.4794 -11468.8 -109.687 440.422 -112.471 -12806.3 GPRESSURE: 216100 702.764 -42.8732 261.497 -60.883 580.395 108.01 156.994 -168.077 -985.293 PRESSAVG: 216100 639.288 -128.151 95.713 -128.151 598.648 -114.608 107.128 -115.038 -1274.49 GPRESSAVG: 216100 645.278 -129.579 84.4561 -126.322 600.667 -116.78 88.2531 -126.649 -1277.54 ENERGY: 216100 6325.6932 12197.7750 4996.7635 241.4229 -113365.3663 1121.0484 2.4606 0.0000 35563.2832 -52916.9195 311.5834 -88480.2027 -52727.5454 310.3339 -11909.2059 99.2886 455867.4116 -12.1844 -10.5307 SMD 216200 -10.0365 -11.4551 4.97144 0 0 -121.966 PRESSURE: 216200 -11956.3 -147.784 85.7345 -147.784 -12036.7 -126.698 93.5267 -128.118 -13769.4 GPRESSURE: 216200 333.116 -52.2576 31.6693 -239.601 522.754 -42.2533 216.345 -279.607 -1545.99 PRESSAVG: 216200 594.332 -123.816 78.1665 -123.816 677.686 -121.093 90.5644 -124.707 -1273.4 GPRESSAVG: 216200 599.843 -122.114 85.1562 -127.508 669.873 -116.829 93.1568 -120.622 -1277.5 ENERGY: 216200 6411.3822 12218.4959 5016.2779 236.3685 -113337.5269 1179.6855 1.3397 0.0000 35418.2444 -52855.7330 310.3126 -88273.9774 -52667.3284 310.0996 -12587.4355 -230.0386 456445.8797 -0.4603 -2.5951 LDB: ============= START OF LOAD BALANCING ============== 5058.02 LDB: ============== END OF LOAD BALANCING =============== 5058.03 SMD 216300 -10.0444 -11.4208 4.65194 0 0 -99.8374 PRESSURE: 216300 -11315.2 -190.954 266.329 -190.954 -11762.4 -226.653 273.056 -225.346 -12973.7 GPRESSURE: 216300 1094.45 -218.537 66.6606 -140.206 903.471 -269.002 308.526 -71.5124 -645.258 PRESSAVG: 216300 549.573 -97.0685 51.1391 -97.0685 609.593 -117.707 57.925 -119.958 -1164.74 GPRESSAVG: 216300 548.064 -94.8964 50.0517 -97.2048 605.698 -129.811 75.4334 -108.505 -1159.27 ENERGY: 216300 6476.0375 12210.5721 4983.4059 236.6010 -113518.6949 1446.4498 3.1210 0.0000 35230.9253 -52931.5824 308.6715 -88162.5077 -52746.1738 309.9191 -12017.1101 450.8875 455427.8216 -1.8565 -1.8368 LDB: ============= START OF LOAD BALANCING ============== 5060.36 LDB: TIME 5060.36 LOAD: AVG 1.53456 MAX 1.58439 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25578 LDB: TIME 5060.36 LOAD: AVG 1.53456 MAX 1.58439 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25578 LDB: ============== END OF LOAD BALANCING =============== 5060.36 SMD 216400 -10.4705 -11.0449 4.91126 0 0 -117.924 PRESSURE: 216400 -12557.3 5.25795 238.509 5.25795 -12140.2 -395.347 248.59 -406.388 -13704.1 GPRESSURE: 216400 -117 -113.014 95.3026 126.088 191.118 -170.646 3.79361 20.2964 -1611.87 PRESSAVG: 216400 545.098 -134.823 79.0213 -134.823 664.474 -63.1405 88.5638 -67.3448 -1147.67 GPRESSAVG: 216400 538.355 -135.294 88.9123 -134.048 657.599 -45.9467 83.5306 -77.1975 -1145.97 ENERGY: 216400 6456.8858 12277.7435 5034.1918 243.3490 -113122.4662 882.7106 2.4105 0.0000 35230.8501 -52994.3249 308.6708 -88225.1750 -52803.5270 308.8940 -12800.5288 -512.5826 456179.5077 20.6353 16.6624 SMD 216500 -10.5181 -11.6419 4.86414 0 0 -114.719 PRESSURE: 216500 -11625.6 -250.368 58.1105 -250.368 -11346 -79.2722 68.9507 -93.0749 -12521.6 GPRESSURE: 216500 724.834 -159.91 137.211 -120.482 780.405 -139.347 78.7893 -193.332 -519.395 PRESSAVG: 216500 552.73 -40.1946 78.0322 -40.1946 571.709 -64.9094 87.3341 -79.1816 -1138.17 GPRESSAVG: 216500 555.412 -44.3611 69.054 -39.2137 568.035 -72.3118 86.5609 -73.2245 -1142.54 ENERGY: 216500 6408.8944 12204.1655 5056.2192 264.7160 -113363.3976 1287.8145 2.3877 0.0000 35136.1679 -53003.0324 307.8413 -88139.2003 -52818.3684 309.8273 -11831.0951 328.6147 456347.9997 -4.5769 -6.3654 SMD 216600 -10.615 -12.0335 4.98883 0 0 -123.452 PRESSURE: 216600 -10946.3 -276.765 61.1089 -276.765 -11536.6 -270.668 76.2412 -272.157 -13265.6 GPRESSURE: 216600 1190.3 -174.319 236.264 -255.311 512.872 -106.34 163.107 -224.134 -1276.31 PRESSAVG: 216600 543.321 -142.269 18.2863 -142.269 579.279 -68.9287 32.416 -76.7355 -1247.78 GPRESSAVG: 216600 537.237 -140.748 27.3894 -141.341 588.765 -67.4893 29.8478 -76.2845 -1242 ENERGY: 216600 6481.5756 12223.5436 4973.8950 249.3178 -113571.4302 1362.3890 2.2530 0.0000 35315.9807 -52962.4754 309.4167 -88278.4562 -52788.6384 309.3516 -11916.1673 142.2847 455985.4821 -41.7263 -38.6665 SMD 216700 -11.0802 -12.4368 5.2532 0 0 -141.89 PRESSURE: 216700 -10995.5 -237.771 216.069 -237.771 -11377 1.32993 235.935 0.48334 -13157.4 GPRESSURE: 216700 840.094 -142.421 269.816 -165.676 491.279 126.762 205.581 166.519 -1347.41 PRESSAVG: 216700 699.817 -161.602 48.8766 -161.602 673.163 -64.7888 66.4212 -68.1949 -1359.66 GPRESSAVG: 216700 699.862 -159.373 45.1769 -160.069 668.165 -70.9449 70.5003 -65.9552 -1362.59 ENERGY: 216700 6490.1436 12144.1509 5064.5344 241.2995 -113506.7694 1339.7663 2.4108 0.0000 35134.0910 -53090.3729 307.8231 -88224.4639 -52912.1676 309.5498 -11843.2573 -5.3456 456436.9266 4.4414 1.8127 SMD 216800 -11.3599 -12.566 5.62474 0 0 -167.774 PRESSURE: 216800 -11263.9 76.3812 -27.2259 76.3812 -12226 -21.7821 -18.7681 -16.4803 -13917.5 GPRESSURE: 216800 1033.62 44.1553 81.5203 -30.4982 67.4212 14.3917 42.1257 185.097 -1366.41 PRESSAVG: 216800 818.325 -115.843 10.3187 -115.843 516.651 -1.68105 25.6229 -0.299406 -1335.01 GPRESSAVG: 216800 829.133 -117.776 3.90632 -114.902 522.264 5.81089 14.7368 -5.86198 -1329.61 ENERGY: 216800 6473.0414 12360.0565 5020.7566 225.2994 -113415.3921 1238.8001 1.3258 0.0000 35034.3356 -53061.7768 306.9491 -88096.1124 -52879.9852 308.9648 -12469.1118 -88.4539 455166.8294 -0.0106 7.2618 SMD 216900 -11.3704 -12.2963 5.66574 0 0 -170.692 PRESSURE: 216900 -11262.1 -341.989 244.467 -341.989 -11645 -135.64 243.051 -136.408 -13183.4 GPRESSURE: 216900 1202.31 -502.581 42.3717 -223.695 741.096 -177.656 43.0324 -90.6945 -1006.44 PRESSAVG: 216900 821.954 -4.02917 17.0642 -4.02917 499.854 -80.7362 19.3806 -78.8186 -1448.29 GPRESSAVG: 216900 826.766 -5.02176 25.0033 -7.00147 500.786 -84.6665 11.0785 -83.3935 -1450.11 ENERGY: 216900 6442.0432 12369.2859 5131.5853 227.0393 -113614.6365 1386.4844 1.5951 0.0000 35143.9569 -52912.6464 307.9095 -88056.6033 -52725.7359 309.8883 -12030.1789 312.3221 454456.5505 -42.1608 -40.8531 SMD 217000 -10.7157 -12.1279 5.35455 0 0 -149.14 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 217000 -11963.8 -766.754 68.5326 -766.754 -11642 -51.9952 74.0101 -53.4222 -13485.3 GPRESSURE: 217000 270.252 -445.02 56.8675 -319.806 832.066 -106.534 -111.114 -222.752 -1292.58 PRESSAVG: 217000 802.461 -54.4754 98.3383 -54.4754 516.94 -144.301 102.866 -145.683 -1319.9 GPRESSAVG: 217000 790.098 -47.4147 107.422 -57.5379 511.948 -152.697 110.244 -145.632 -1320.97 TIMING: 217000 CPU: 5032.25, 0.0233401/step Wall: 5032.25, 0.0233401/step, 37.4933 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 217000 6481.5739 12207.6245 5053.7203 229.8675 -113164.3793 1080.3346 1.3898 0.0000 35285.5072 -52824.3614 309.1497 -88109.8687 -52639.6434 309.5059 -12363.7108 -63.4200 455443.8273 -0.1648 -6.3067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 217000 WRITING COORDINATES TO DCD FILE AT STEP 217000 WRITING COORDINATES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART VELOCITIES SMD 217100 -9.74365 -12.559 5.34813 0 0 -148.763 PRESSURE: 217100 -11961.3 -91.5356 -86.0091 -91.5356 -12230.5 -390.463 -92.7693 -380.41 -14114.1 GPRESSURE: 217100 475.457 -72.892 58.0525 178.317 176.787 -303.403 -96.3551 -244.412 -1817.96 PRESSAVG: 217100 803.699 -113.197 -6.53914 -113.197 505.453 -55.2873 -7.16834 -50.3766 -1310.44 GPRESSAVG: 217100 803.158 -118.143 -23.2257 -102.505 513.519 -50.2741 -0.338067 -43.5028 -1309.99 ENERGY: 217100 6451.6578 12216.6050 5092.6853 237.7045 -113346.8963 1050.7713 1.6791 0.0000 35277.0502 -53018.7429 309.0756 -88295.7931 -52830.1015 309.6830 -12768.6513 -388.5730 455331.0292 -0.4297 2.2280 SMD 217200 -9.96213 -12.2863 5.3374 0 0 -148.087 PRESSURE: 217200 -11260.5 -31.8171 175.614 -31.8171 -11555.5 110.934 163.536 128.634 -13537.3 GPRESSURE: 217200 884.334 -27.1658 227.507 -62.4232 469.04 33.2281 140.788 101.199 -1424.62 PRESSAVG: 217200 696.658 -76.5231 -101.627 -76.5231 524.832 -43.3575 -112.228 -28.3431 -1304.97 GPRESSAVG: 217200 692.276 -72.9497 -88.2417 -88.7617 516.768 -37.1586 -121.579 -37.3154 -1307.72 ENERGY: 217200 6482.7387 12200.1433 5054.8935 242.2917 -113669.7721 1447.6966 2.5467 0.0000 35161.7700 -53077.6915 308.0656 -88239.4615 -52891.6863 310.1147 -12117.7633 -23.7503 454301.4377 -27.8284 -32.8921 SMD 217300 -10.2278 -11.4108 5.69177 0 0 -172.778 PRESSURE: 217300 -11604.4 -149.614 146.355 -149.614 -11684.3 20.2458 141.467 24.9788 -13751.7 GPRESSURE: 217300 597.703 -49.7489 -143.936 -141.321 684.126 -207.933 -27.0004 -56.0067 -1429.18 PRESSAVG: 217300 710.162 -156.378 22.7801 -156.378 570.995 -119.679 12.8556 -111.034 -1278.55 GPRESSAVG: 217300 711.175 -158.827 9.96574 -140.533 568.221 -121.183 14.9749 -103.808 -1273.49 ENERGY: 217300 6457.5452 12138.3338 5014.1597 255.4375 -113114.5317 939.6394 1.3452 0.0000 35151.7063 -53156.3647 307.9774 -88308.0710 -52970.8462 309.1032 -12346.7994 -49.1160 455083.4513 0.8687 1.9678 SMD 217400 -9.66446 -11.6278 5.05948 0 0 -128.917 PRESSURE: 217400 -12065.5 -73.9473 -198.912 -73.9473 -12089 -146.82 -201.086 -140.263 -14210.1 GPRESSURE: 217400 44.1923 -206.663 -77.5758 -49.2695 421.288 -209.94 -78.2729 -122.2 -1809.66 PRESSAVG: 217400 599.173 -160.904 -61.7392 -160.904 674.754 -39.9912 -67.4901 -33.2414 -1304.58 GPRESSAVG: 217400 611.619 -164.469 -51.6338 -169.998 675.624 -33.0442 -62.7899 -35.3802 -1307.92 ENERGY: 217400 6520.4526 12103.9317 4988.8953 257.2828 -113403.6088 1133.2307 1.1142 0.0000 35245.7106 -53152.9908 308.8010 -88398.7014 -52971.9150 309.0006 -12788.1929 -448.0612 454323.2596 -10.2192 -6.8936 SMD 217500 -9.43951 -11.2824 4.45393 0 0 -86.9137 PRESSURE: 217500 -11123.6 -203.067 -363.997 -203.067 -11091.1 -296.328 -370.64 -288.07 -13121.1 GPRESSURE: 217500 960.03 -217.745 -248.867 -168.474 1155.03 -140.638 -238.365 -266.869 -832.923 PRESSAVG: 217500 643.958 -142.19 -94.7496 -142.19 698.491 -133.765 -99.4218 -126.823 -1357.7 GPRESSAVG: 217500 637.101 -126.97 -95.3778 -148.282 694.841 -137.721 -99.9225 -123.669 -1357.64 ENERGY: 217500 6411.4559 12255.4288 5038.8758 248.6428 -113523.1053 1344.0271 2.2681 0.0000 35122.3001 -53100.1067 307.7197 -88222.4068 -52912.1569 308.7606 -11778.6063 427.3778 454025.9486 -5.0825 -8.5652 SMD 217600 -10.099 -11.879 5.25997 0 0 -142.985 PRESSURE: 217600 -11363.4 -90.7328 57.7263 -90.7328 -11810 -191.516 52.0094 -189.588 -13846.2 GPRESSURE: 217600 670.363 -284.96 18.5674 -220.31 229.17 -116.407 -5.13532 -16.6215 -1551.59 PRESSAVG: 217600 686.731 -172.949 -82.9819 -172.949 617.299 -182.818 -87.1658 -177.599 -1328.66 GPRESSAVG: 217600 685.453 -178.209 -78.9565 -172.954 615.826 -189.592 -88.5888 -175.368 -1335.07 ENERGY: 217600 6472.8387 12297.5848 5022.9516 231.4654 -113496.3020 1075.6307 1.5405 0.0000 35303.5411 -53090.7491 309.3077 -88394.2902 -52902.2472 309.8219 -12339.9008 -217.3534 455169.8134 -8.2083 -11.2638 SMD 217700 -10.3879 -12.047 5.78483 0 0 -179.522 PRESSURE: 217700 -11865.7 -36.6115 -148.779 -36.6115 -11203.8 -131.118 -159.392 -124.116 -13309.3 GPRESSURE: 217700 383.23 -216.16 -36.7475 -315.649 999.798 -216.177 -196.431 26.5924 -1337.29 PRESSAVG: 217700 731.969 -115.92 8.46341 -115.92 656.448 -158.505 1.26086 -149.777 -1418.54 GPRESSAVG: 217700 735.883 -114.017 -5.19076 -116.577 669.15 -155.962 -1.60631 -156.9 -1409.67 ENERGY: 217700 6466.8701 12067.3847 5096.2357 250.2890 -113454.3622 1191.3874 1.3002 0.0000 35280.2123 -53100.6828 309.1033 -88380.8951 -52911.5540 309.5706 -12126.2533 15.2458 455059.6985 -10.0394 -1.5456 SMD 217800 -10.2488 -11.6453 5.06603 0 0 -129.65 PRESSURE: 217800 -11407.7 142.456 -105.204 142.456 -11425.8 -260.722 -117.445 -255.192 -13711.4 GPRESSURE: 217800 708.776 -183.418 13.3697 -58.1432 530.791 -1.80561 -62.0686 -234.696 -1499.96 PRESSAVG: 217800 690.307 -144.143 -92.1644 -144.143 603.115 -160.675 -103.176 -154.704 -1300.33 GPRESSAVG: 217800 686.132 -155.35 -89.6464 -141.973 601.005 -158.169 -110.937 -148.677 -1305.47 ENERGY: 217800 6361.3068 12285.3510 5034.9364 242.6336 -113224.7279 999.6281 1.7149 0.0000 35079.7637 -53219.3935 307.3471 -88299.1572 -53037.1999 308.4733 -12181.6379 -86.7976 455438.6400 -2.3016 -6.1111 SMD 217900 -9.58019 -11.4418 5.38139 0 0 -151.63 PRESSURE: 217900 -11648.1 -258.32 -114.939 -258.32 -11902.2 113.041 -128.157 117.762 -14001.9 GPRESSURE: 217900 577.944 -244.151 -90.7498 -119.596 187.405 171.61 50.2705 123.281 -1737.98 PRESSAVG: 217900 653.59 -177.039 -105.4 -177.039 595.177 -97.8404 -120.673 -92.7665 -1231.63 GPRESSAVG: 217900 654.703 -178.086 -101.25 -172.372 595.029 -94.3596 -113.111 -96.8193 -1229.92 ENERGY: 217900 6452.1867 12198.7989 5051.0662 233.5497 -113003.9395 925.7200 1.0860 0.0000 34898.7179 -53242.8141 305.7609 -88141.5320 -53053.8263 308.2141 -12517.3882 -324.2112 456486.1854 5.7134 6.6030 SMD 218000 -9.5107 -11.5019 5.30191 0 0 -146.177 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 218000 -11772.6 -68.4936 -353.306 -68.4936 -11461.9 -188.051 -362.195 -184.972 -13589.5 GPRESSURE: 218000 243.967 -111.439 -289.889 -57.6229 499.387 -237.764 -329.79 -133.442 -1453.3 PRESSAVG: 218000 702.931 -80.0004 14.2129 -80.0004 600.175 28.6091 3.75151 31.4819 -1270.65 GPRESSAVG: 218000 695.262 -74.6087 12.3469 -73.5614 602.604 26.7912 -1.44218 27.0626 -1263.69 TIMING: 218000 CPU: 5055.46, 0.0232106/step Wall: 5055.46, 0.0232106/step, 37.2788 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 218000 6428.2926 12295.2136 4981.9375 246.0413 -113252.0035 1039.7696 1.7481 0.0000 35040.9274 -53218.0734 307.0068 -88259.0007 -53028.0932 308.0050 -12274.6994 -236.6483 455742.1528 10.8170 11.3932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 218000 WRITING COORDINATES TO DCD FILE AT STEP 218000 WRITING COORDINATES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART VELOCITIES SMD 218100 -9.85678 -11.5782 5.10042 0 0 -132.247 PRESSURE: 218100 -11456 17.5924 80.0207 17.5924 -11389.6 -159.936 71.3442 -157.511 -13127.2 GPRESSURE: 218100 1032.4 -100.235 134.981 -16.4056 857.037 -70.8162 153.68 -35.6614 -916.891 PRESSAVG: 218100 606.01 -15.3638 -13.8963 -15.3638 648.815 -77.9328 -21.4996 -75.4976 -1254.86 GPRESSAVG: 218100 620.472 -19.6424 -10.7976 -21.814 649.333 -85.4336 -18.7906 -73.7723 -1265.36 ENERGY: 218100 6403.6483 11982.0823 5017.2244 257.0917 -113802.2652 1444.6643 1.6627 0.0000 35444.1222 -53251.7692 310.5394 -88695.8914 -53069.6821 308.7989 -11990.9195 324.1825 454943.4512 -0.0126 1.4803 SMD 218200 -10.2142 -11.4964 5.23003 0 0 -141.322 PRESSURE: 218200 -11894.7 -323.662 56.9062 -323.662 -11365.5 -35.8373 45.181 -29.729 -13157.7 GPRESSURE: 218200 533.636 -184.873 -22.9641 -248.705 755.627 244.789 87.9416 38.3492 -959.771 PRESSAVG: 218200 490.45 -104.451 -22.3819 -104.451 757.886 -62.187 -32.4932 -57.4842 -1248.32 GPRESSAVG: 218200 486.45 -99.3933 -26.9039 -101.848 760.284 -58.7567 -30.5018 -60.703 -1245.15 ENERGY: 218200 6421.6738 12166.1638 5033.5400 252.4101 -112985.2656 925.8242 2.5069 0.0000 34934.6268 -53248.5201 306.0755 -88183.1469 -53061.1101 308.1461 -12139.2908 109.8306 455682.2558 0.0051 0.5279 SMD 218300 -10.1047 -11.9443 5.03416 0 0 -127.783 PRESSURE: 218300 -12211.8 -8.30507 658.838 -8.30507 -11747.6 96.6097 647.007 103.665 -13863.4 GPRESSURE: 218300 185.568 16.3463 282.026 63.2772 414.075 -11.1639 440.079 -2.24531 -1561.37 PRESSAVG: 218300 533.984 -54.6374 -5.10907 -54.6374 610.139 36.2673 -17.8658 35.7807 -1142.89 GPRESSAVG: 218300 538.286 -59.2297 -6.44193 -54.1366 604.961 36.0329 -18.194 46.2293 -1139.58 ENERGY: 218300 6512.2735 12178.1643 5011.5107 241.8935 -113466.0405 1083.2008 1.9438 0.0000 35279.4762 -53157.5777 309.0968 -88437.0539 -52976.4275 308.2390 -12607.6350 -320.5770 454855.1679 0.4122 1.2226 SMD 218400 -10.004 -12.1611 4.99826 0 0 -125.358 PRESSURE: 218400 -11386 -238.31 -276.275 -238.31 -10981.8 -241.224 -281.292 -234.434 -13193.2 GPRESSURE: 218400 1102.05 -253.156 -180.637 -207.071 1250.03 -293.384 -99.7978 -287.162 -586.741 PRESSAVG: 218400 602.855 -116.795 41.294 -116.795 538.391 -81.4693 33.3454 -72.5516 -1152.35 GPRESSAVG: 218400 600.162 -118.493 37.5325 -120.865 537.817 -83.4129 37.3087 -71.0826 -1149.33 ENERGY: 218400 6286.7486 12389.3361 5041.1989 232.6521 -113433.9966 1212.0542 1.7353 0.0000 35153.3616 -53116.9099 307.9919 -88270.2715 -52930.0437 309.1362 -11853.6742 588.4489 454572.0089 -3.7015 -3.7822 SMD 218500 -9.93551 -11.4173 4.68791 0 0 -103.865 PRESSURE: 218500 -11837.9 -141.353 -12.3832 -141.353 -11547 -58.7908 -19.5795 -61.7675 -13458 GPRESSURE: 218500 507.825 -72.0028 138.93 -2.2882 655.161 -68.8623 130.687 -33.4831 -1120.55 PRESSAVG: 218500 639.552 -102.857 68.6255 -102.857 649.485 -102.9 63.5478 -95.9817 -1298.44 GPRESSAVG: 218500 630.245 -100.818 78.4028 -95.7637 655.331 -97.3582 70.2986 -95.9899 -1308.51 ENERGY: 218500 6362.4070 12214.9419 5114.3870 260.1034 -113401.0134 1025.0122 1.6643 0.0000 35234.6079 -53187.8899 308.7037 -88422.4978 -53002.8810 308.4265 -12280.9573 14.1466 453890.3970 -3.1331 -7.6451 SMD 218600 -10.6034 -10.8514 5.57112 0 0 -165.299 PRESSURE: 218600 -11735.8 -229.969 -212.655 -229.969 -11291.7 -114.87 -222.453 -111.774 -13427.2 GPRESSURE: 218600 523.014 -225.742 -141.709 -122.532 886.643 19.2405 -289.048 -237.199 -1418.08 PRESSAVG: 218600 518.999 -117.611 54.5078 -117.611 692.001 -40.8053 43.2266 -38.0404 -1207.32 GPRESSAVG: 218600 525.564 -123.846 50.9374 -116.686 692.308 -44.2625 41.8168 -44.0897 -1203.69 ENERGY: 218600 6333.5944 12213.7258 5085.7063 251.4038 -113539.0772 1248.0726 2.0054 0.0000 35331.2768 -53073.2921 309.5507 -88404.5689 -52881.0847 309.6723 -12151.5540 -2.8069 454418.0796 1.2275 4.7268 SMD 218700 -10.7055 -11.1846 5.85263 0 0 -184.927 PRESSURE: 218700 -12400.6 -434.058 123.77 -434.058 -11337.8 -200.203 116.947 -191.917 -13038.6 GPRESSURE: 218700 74.8505 -305.276 181.184 -229.217 833.331 101.804 284.448 96.7655 -1237.47 PRESSAVG: 218700 456.629 -75.8385 52.7785 -75.8385 793.096 -136.695 45.8701 -130.501 -1262.18 GPRESSAVG: 218700 450.784 -77.8483 44.2267 -86.1778 791.499 -142.123 43.1092 -116.45 -1255.12 ENERGY: 218700 6349.0040 12245.0266 5005.5702 246.2659 -112961.4413 1059.4027 1.6301 0.0000 35065.3830 -52989.1587 307.2211 -88054.5417 -52812.2725 308.6782 -12259.0119 -109.7617 455498.6377 -4.1513 -4.2775 SMD 218800 -10.4862 -11.7365 5.45027 0 0 -157.042 PRESSURE: 218800 -12477.8 -139.727 -4.46041 -139.727 -11435.7 -27.8916 -9.90434 -2.40063 -13214.3 GPRESSURE: 218800 426.194 -119.534 132.062 -63.4197 690.319 -5.07428 14.1243 36.0323 -1255.49 PRESSAVG: 218800 530.735 -47.7199 45.0428 -47.7199 739.002 -22.6651 37.3739 -5.78201 -1172.88 GPRESSAVG: 218800 537.568 -37.9656 52.8175 -41.6777 732.962 -21.0842 35.9473 -17.3822 -1179.71 ENERGY: 218800 6352.2786 12260.1267 5015.5059 215.8554 -113409.5962 1118.2546 2.9568 0.0000 35513.2587 -52931.3594 311.1451 -88444.6182 -52737.6595 310.1658 -12375.9428 -46.3272 456028.4597 32.2865 30.2739 SMD 218900 -10.3489 -12.3583 5.21244 0 0 -140.586 PRESSURE: 218900 -11368 89.0019 68.3457 89.0019 -11663.6 148.168 60.5088 171.01 -12712.1 GPRESSURE: 218900 1032.42 117.626 6.6394 127.926 520.928 -41.2747 22.5501 -6.57671 -805.091 PRESSAVG: 218900 571.877 5.2756 -23.2241 5.2756 658.02 -64.3239 -30.1065 -41.5912 -1244.26 GPRESSAVG: 218900 562.777 8.44797 -17.1934 4.80388 657.656 -64.3107 -27.0118 -52.6659 -1241.66 ENERGY: 218900 6397.2510 12191.8295 5028.7352 229.3765 -113177.5858 1260.2593 2.6293 0.0000 35071.1876 -52996.3174 307.2719 -88067.5050 -52807.9157 309.2190 -11914.5711 249.4177 455961.8484 -4.7871 -7.0772 SMD 219000 -10.4886 -12.3373 5.17271 0 0 -137.896 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 219000 -12344.3 241.15 224.958 241.15 -11321.1 -225.118 225.299 -208.586 -13509.4 GPRESSURE: 219000 -90.024 -7.6246 21.3462 82.0137 544.508 -180.927 107.217 -274.91 -1573.22 PRESSAVG: 219000 631.955 7.5243 100.625 7.5243 547.444 -97.4922 95.1904 -75.9899 -1202.13 GPRESSAVG: 219000 633.023 -1.37668 97.4702 4.47687 555.092 -96.5009 85.3488 -75.3062 -1205.24 TIMING: 219000 CPU: 5078.71, 0.0232507/step Wall: 5078.71, 0.0232507/step, 37.3367 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 219000 6435.0575 12183.8760 5080.8662 238.3329 -113080.2561 888.6641 1.6784 0.0000 35334.7521 -52917.0289 309.5811 -88251.7810 -52729.8081 309.2659 -12391.5851 -372.9112 457546.0129 -7.5766 -5.7080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 219000 WRITING COORDINATES TO DCD FILE AT STEP 219000 WRITING COORDINATES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART VELOCITIES SMD 219100 -10.7973 -11.7924 5.32798 0 0 -148.753 PRESSURE: 219100 -11844.1 17.3635 -41.0176 17.3635 -11768.1 -338.744 -45.0009 -332.638 -13691.2 GPRESSURE: 219100 72.4562 122.268 -27.3429 105.273 233.491 -357.148 -27.3127 -172.69 -1562.43 PRESSAVG: 219100 537.001 -26.168 5.58688 -26.168 629.285 -140.948 3.93587 -128.026 -1212.71 GPRESSAVG: 219100 547.467 -25.6456 1.42803 -20.051 629.474 -137.397 14.6174 -120.449 -1214.27 ENERGY: 219100 6448.8042 12188.8997 5061.8087 246.6654 -113369.4372 1125.0157 2.5859 0.0000 35268.9546 -53026.7030 309.0046 -88295.6576 -52835.8572 309.0999 -12434.4457 -418.8288 456362.7249 -15.4759 -12.4430 SMD 219200 -10.7434 -11.1967 5.69811 0 0 -174.539 PRESSURE: 219200 -11244.8 -66.0341 -123.23 -66.0341 -11866.6 83.3889 -119.068 91.7538 -13064.8 GPRESSURE: 219200 870.708 37.0233 -30.056 -62.8388 443.223 33.662 135.974 -49.0776 -1290.32 PRESSAVG: 219200 623.312 -0.677089 17.3159 -0.677089 597.726 -46.3023 16.9148 -39.0277 -1210.32 GPRESSAVG: 219200 612.045 4.74346 29.6886 -7.02476 602.786 -52.5222 7.64488 -34.7976 -1202.39 ENERGY: 219200 6416.4980 12229.0340 5070.6090 246.0029 -113321.4170 1063.7574 1.3699 0.0000 35191.4266 -53102.7192 308.3254 -88294.1458 -52910.7189 308.9624 -12058.7453 7.8694 455921.1870 3.5729 4.1483 SMD 219300 -10.2038 -10.7884 6.04281 0 0 -198.558 PRESSURE: 219300 -11558.5 21.0004 -169.48 21.0004 -11940.1 -193.554 -179.233 -184.556 -13317.5 GPRESSURE: 219300 558.829 65.1651 -171.412 -61.4706 353.523 -98.4882 10.5122 -137.169 -1451.93 PRESSAVG: 219300 647.064 -1.75995 84.3739 -1.75995 535.361 -62.439 81.2788 -55.3015 -1191.92 GPRESSAVG: 219300 655.576 -7.85575 75.5385 -0.995929 528.915 -64.9825 83.9276 -63.8222 -1198.5 ENERGY: 219300 6433.5242 12213.2979 5093.4276 230.8078 -113465.2537 1353.6978 1.0310 0.0000 35050.1404 -53089.3269 307.0875 -88139.4672 -52906.0293 309.2546 -12272.0413 -179.8577 456308.5009 -3.1647 -4.6710 SMD 219400 -10.0683 -10.579 5.986 0 0 -194.68 PRESSURE: 219400 -12155.2 -333.856 -7.09487 -333.856 -11395.4 -107.932 -14.5168 -101.253 -13170.9 GPRESSURE: 219400 458.541 -267.735 -40.4707 -299.774 900.7 -161.586 184.011 -149.744 -1146.24 PRESSAVG: 219400 540.387 -79.6665 7.96269 -79.6665 564.641 88.9166 -2.10952 98.2644 -1130.15 GPRESSAVG: 219400 543.069 -86.3393 8.56951 -77.5712 562.94 99.563 7.78307 100.822 -1133.85 ENERGY: 219400 6433.0070 12359.0839 5080.5355 245.2733 -113586.2794 1256.1209 0.6497 0.0000 35108.3128 -53103.2962 307.5972 -88211.6090 -52916.2054 309.0980 -12240.5143 71.0000 455595.3353 -8.3731 -9.2789 SMD 219500 -10.0414 -10.9456 5.24408 0 0 -143.202 PRESSURE: 219500 -11731.6 -47.5249 -198.214 -47.5249 -11977 -442.812 -216.028 -425.894 -13687 GPRESSURE: 219500 760.604 -186.478 -149.391 -111.197 579.402 -201.472 3.21427 -163.012 -1398.15 PRESSAVG: 219500 646.955 -78.8944 77.4426 -78.8944 585.228 12.2375 65.3489 21.3762 -1247.71 GPRESSAVG: 219500 644.631 -64.7582 78.9269 -87.2909 589.133 17.1807 60.1691 22.6633 -1242.91 ENERGY: 219500 6441.7703 12221.0021 5084.5638 228.9891 -113440.1642 1137.0269 2.9675 0.0000 35246.3225 -53077.5220 308.8064 -88323.8445 -52885.7457 309.3496 -12465.1980 -19.3800 455276.6741 -5.1746 -3.0485 SMD 219600 -10.1105 -11.346 5.1889 0 0 -139.438 PRESSURE: 219600 -11431.5 -253.278 135.724 -253.278 -12470.3 -265.899 124.682 -239.78 -13227.2 GPRESSURE: 219600 553.951 -185.93 80.2967 -224.333 27.5523 -77.5553 174.511 -26.3557 -1241.93 PRESSAVG: 219600 668.752 -61.0034 37.6649 -61.0034 535.216 -226.511 21.7241 -204.135 -1186.77 GPRESSAVG: 219600 655.841 -61.1059 31.6461 -61.1059 529.389 -234.637 17.8185 -196.005 -1186.09 ENERGY: 219600 6443.5483 12413.6468 5084.3343 252.1899 -113463.6088 1072.6229 4.1766 0.0000 35134.4264 -53058.6637 307.8260 -88193.0901 -52866.7047 309.3153 -12376.3210 -220.1409 454817.6060 5.7331 -0.2871 SMD 219700 -10.0581 -11.354 5.04517 0 0 -129.521 PRESSURE: 219700 -11439.8 198.333 -289.985 198.333 -11486.1 -333.691 -305.806 -316.412 -13873.4 GPRESSURE: 219700 631.876 228.286 -138.678 77.0487 832.78 -316.337 -269.57 -83.1847 -1615.66 PRESSAVG: 219700 632.823 -11.6249 31.6179 -11.6249 684.141 -198.571 17.2832 -172.663 -1309.21 GPRESSAVG: 219700 631.993 -14.736 35.7259 -9.10782 692.535 -201.141 16.8264 -180.84 -1307.49 ENERGY: 219700 6437.2830 12267.9082 5114.1786 232.7733 -113647.8040 1319.2145 2.5844 0.0000 35295.1208 -52978.7412 309.2339 -88273.8620 -52795.1802 309.9219 -12266.4499 -50.3331 454640.2949 2.5831 5.6804 SMD 219800 -9.75056 -11.457 5.15545 0 0 -137.252 PRESSURE: 219800 -11107 -103.853 -204.872 -103.853 -11145.3 -213.997 -217.6 -198.722 -13163.2 GPRESSURE: 219800 1046.16 -291.572 -195.747 -122.812 840.252 -121.955 23.2258 -307.066 -1189.22 PRESSAVG: 219800 634.982 -88.3388 -68.7711 -88.3388 660.127 -208.503 -82.6543 -192.782 -1299.24 GPRESSAVG: 219800 641.684 -95.7308 -74.6417 -86.4504 652.631 -213.19 -83.598 -185.924 -1296.76 ENERGY: 219800 6307.7559 12374.2090 5079.6298 257.8356 -113578.4786 1368.9120 3.2309 0.0000 35208.8873 -52978.0180 308.4784 -88186.9054 -52795.3041 309.8801 -11805.1422 232.3984 454838.8230 -1.3765 -0.8146 SMD 219900 -10.0946 -11.4732 4.93544 0 0 -122.036 PRESSURE: 219900 -11287.8 -411.186 -145.604 -411.186 -11289.5 -63.1172 -154.917 -41.4304 -12778.1 GPRESSURE: 219900 894.523 -292.436 -80.1725 -142.864 677.285 7.7805 49.2514 -114.626 -683.052 PRESSAVG: 219900 578.896 -48.8381 26.2858 -48.8381 625.444 -121.309 16.9985 -104.237 -1270.75 GPRESSAVG: 219900 592.935 -42.4745 33.0379 -36.6456 626.988 -106.848 27.3635 -119.658 -1279.64 ENERGY: 219900 6289.0334 12298.6841 5000.5636 249.3148 -113512.9750 1303.0734 3.9181 0.0000 35420.3336 -52948.0539 310.3309 -88368.3875 -52760.2891 309.8124 -11785.1546 296.2518 454320.7572 -22.1352 -19.9049 SMDTITLE: TS CURRENT_POSITION FORCE SMD 220000 -9.89267 -11.3423 4.83092 0 0 -114.843 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 220000 -11927.5 245.803 -339.747 245.803 -11503 -135.074 -347.224 -115.136 -13402.6 GPRESSURE: 220000 507.27 144.54 -75.6104 133.383 653.408 135.922 -169.495 -87.2534 -935.184 PRESSAVG: 220000 540.652 -48.9589 -6.28095 -48.9589 664.585 -170.318 -13.6547 -148.525 -1209.91 GPRESSAVG: 220000 530.634 -51.2501 -3.13561 -59.7977 666.833 -180.902 -27.688 -141.505 -1200.84 TIMING: 220000 CPU: 5101.9, 0.0231875/step Wall: 5101.9, 0.0231875/step, 37.2288 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220000 6417.9055 12351.7603 5018.3111 255.0572 -113544.0663 1174.9953 2.0082 0.0000 35398.9630 -52925.0656 310.1437 -88324.0286 -52735.5786 310.2096 -12277.6730 75.1646 454650.6803 -1.5591 -1.1248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES SMD 220100 -10.0683 -11.2019 5.1896 0 0 -139.833 PRESSURE: 220100 -12225.4 -274.331 -81.0239 -274.331 -11497.4 -13.4392 -87.9311 2.2228 -13356.9 GPRESSURE: 220100 -64.8636 -220.796 141.688 -273.129 520.73 -86.2111 146.074 36.1096 -1154.44 PRESSAVG: 220100 466.39 -67.4622 -48.7937 -67.4622 752.17 -194.204 -55.9736 -173.273 -1219.81 GPRESSAVG: 220100 468.961 -68.2699 -50.4529 -63.3095 748.773 -184.656 -49.4187 -167.006 -1223.26 ENERGY: 220100 6424.7398 12374.1980 5021.5574 233.9813 -113281.7481 1206.9299 1.2082 0.0000 35027.8318 -52991.3018 306.8921 -88019.1336 -52804.4064 309.0770 -12359.9114 -232.8588 455870.5354 -0.4161 -1.8433 SMD 220200 -9.85037 -11.3294 5.10199 0 0 -133.816 PRESSURE: 220200 -11560.1 -104.266 -358.284 -104.266 -10949 54.5545 -368.599 74.0185 -13266.5 GPRESSURE: 220200 1100.28 -15.9529 -227.358 27.3127 1067.01 62.325 -164.988 48.3277 -1086.14 PRESSAVG: 220200 407.446 -90.2459 84.3711 -90.2459 693.078 -181.849 75.8231 -165.192 -1202.05 GPRESSAVG: 220200 409.131 -96.3569 87.5015 -78.4889 691.262 -183.557 64.7166 -169.876 -1206.96 ENERGY: 220200 6419.3116 12246.6639 5036.8396 247.8779 -113478.0238 1386.2989 1.6398 0.0000 35157.4919 -52981.9001 308.0281 -88139.3921 -52799.6351 309.0633 -11925.2031 360.3815 455677.5127 -33.8433 -35.5233 LDB: ============= START OF LOAD BALANCING ============== 5150.97 LDB: ============== END OF LOAD BALANCING =============== 5150.97 SMD 220300 -9.9725 -11.5302 4.81389 0 0 -113.868 PRESSURE: 220300 -12815.2 -185.772 241.604 -185.772 -11606.7 -106.629 227.396 -83.0353 -14110.4 GPRESSURE: 220300 -134.389 -81.4464 289.053 -56.9982 377.706 -56.3031 114.173 -170.564 -1691.69 PRESSAVG: 220300 437.128 -87.6225 44.0434 -87.6225 834.752 -198.421 31.2076 -178.026 -1263.5 GPRESSAVG: 220300 437.98 -79.3475 31.7944 -106.933 834.602 -197.102 38.0432 -185.332 -1257.04 ENERGY: 220300 6509.4789 12164.0574 5084.7411 237.5044 -113490.2008 1222.7866 3.2324 0.0000 35245.5093 -53022.8906 308.7992 -88268.3999 -52838.5723 309.1954 -12844.0730 -482.7900 455588.7701 2.7919 5.1801 LDB: ============= START OF LOAD BALANCING ============== 5153.27 LDB: TIME 5153.28 LOAD: AVG 1.53654 MAX 1.58598 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25706 LDB: TIME 5153.28 LOAD: AVG 1.53654 MAX 1.58598 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25706 LDB: ============== END OF LOAD BALANCING =============== 5153.28 SMD 220400 -10.3714 -11.4122 4.90366 0 0 -120.175 PRESSURE: 220400 -12129.1 -308.647 -137.828 -308.647 -11620.3 95.7909 -148.102 114.749 -13095.4 GPRESSURE: 220400 276.418 -14.4335 -85.5941 -205.041 414.819 162.188 -316.14 316.74 -1077.15 PRESSAVG: 220400 481.238 -78.2862 58.7954 -78.2862 757.074 -191.843 43.0019 -166.221 -1241.32 GPRESSAVG: 220400 471.215 -83.6041 71.1233 -76.1688 759.224 -196.768 51.7989 -161.683 -1244.28 ENERGY: 220400 6422.9848 12251.7272 5020.3292 248.7642 -113382.2714 1172.8431 3.3515 0.0000 35294.5354 -52967.7361 309.2288 -88262.2715 -52783.7191 310.1016 -12281.5929 -128.6368 454415.6136 -1.0019 -4.6123 SMD 220500 -10.6178 -11.1992 5.39833 0 0 -154.614 PRESSURE: 220500 -11618.8 -320.504 207.471 -320.504 -11013.2 -597.309 206.505 -578.269 -13087.8 GPRESSURE: 220500 747.06 -135.048 81.6378 19.6292 1008.14 -223.278 121.885 -160.083 -1011.73 PRESSAVG: 220500 439.133 -164.081 -19.0524 -164.081 629.274 -213.536 -22.1877 -195.444 -1138.07 GPRESSAVG: 220500 442.391 -161.799 -26.3303 -165.578 625.355 -202.75 -32.6779 -195.499 -1136.37 ENERGY: 220500 6297.4339 12196.8580 4986.4006 218.8905 -113381.4881 1345.3178 2.2405 0.0000 35313.0103 -53021.3366 309.3906 -88334.3468 -52833.4012 309.7123 -11906.6031 247.8249 454830.2072 -23.2212 -22.8739 SMD 220600 -10.837 -10.9147 5.29138 0 0 -147.252 PRESSURE: 220600 -11891.9 -362.545 147.821 -362.545 -12240.3 44.2875 146.772 60.0852 -13364.8 GPRESSURE: 220600 228.187 -50.2475 81.6442 -283.776 17.4213 169.345 21.4925 74.5059 -1293.35 PRESSAVG: 220600 523.829 -190.417 134.52 -190.417 650.4 -107.5 135.295 -90.962 -1111.7 GPRESSAVG: 220600 527.281 -194.452 143.778 -185.674 647.584 -111.348 137.927 -90.8109 -1107.54 ENERGY: 220600 6357.1205 12254.8062 5048.8198 249.4695 -113126.0109 924.6754 1.3309 0.0000 35279.3921 -53010.3965 309.0961 -88289.7886 -52820.8223 308.7478 -12498.9754 -349.2477 456597.8182 20.8437 22.4420 SMD 220700 -10.7532 -10.8728 5.12392 0 0 -135.687 PRESSURE: 220700 -11748.1 -376.486 147.927 -376.486 -11479.4 -332.272 148.959 -314.017 -12571 GPRESSURE: 220700 896.005 -86.7252 57.1561 -173.692 786.722 -323.528 -68.3784 4.13948 -735.739 PRESSAVG: 220700 514.993 -52.4884 129.892 -52.4884 594.867 -91.1938 125.554 -76.2578 -1080.32 GPRESSAVG: 220700 510.546 -56.5456 122.112 -44.3277 603.453 -101.878 130.57 -83.9831 -1084.36 ENERGY: 220700 6329.8020 12242.9436 5008.5602 249.7196 -113387.2982 1343.7276 1.6891 0.0000 35202.6241 -53008.2320 308.4235 -88210.8561 -52815.0677 309.3085 -11932.8322 315.6630 455900.5420 9.8475 9.8799 SMD 220800 -10.7335 -10.8751 5.24223 0 0 -143.977 PRESSURE: 220800 -11833.6 -49.2397 351.278 -49.2397 -11310 -329.355 360.649 -307.905 -13524.2 GPRESSURE: 220800 395.558 2.70923 158.515 16.5827 920.823 -142.604 25.5607 -140.665 -1177.11 PRESSAVG: 220800 431.767 -122.97 20.0793 -122.97 724.975 -93.6272 28.6066 -74.661 -1231.97 GPRESSAVG: 220800 434.035 -116.77 22.2906 -142.197 732.453 -89.0867 26.6568 -76.599 -1228.05 ENERGY: 220800 6409.7467 12102.7006 5015.5933 251.4352 -113614.4180 1370.0425 2.0504 0.0000 35467.2119 -52995.6374 310.7417 -88462.8493 -52813.5090 310.0602 -12222.5945 46.4250 455024.9729 -25.0749 -20.5211 SMD 220900 -10.7083 -11.1889 4.85072 0 0 -116.844 PRESSURE: 220900 -11743.2 153.141 -78.8108 153.141 -11186.6 -221.576 -73.9346 -194.121 -13012.1 GPRESSURE: 220900 498.836 53.7871 -121.328 37.8034 898.067 33.9019 129.327 174.189 -931.97 PRESSAVG: 220900 598.171 -153.636 66.2383 -153.636 717.543 -117.552 74.7382 -93.6784 -1194.7 GPRESSAVG: 220900 595.949 -159.515 70.2849 -151.396 705.021 -125.054 67.4466 -84.9791 -1189.89 ENERGY: 220900 6412.3714 12181.1704 5031.9947 247.3319 -113262.9616 1235.7422 2.1186 0.0000 35172.7391 -52979.4935 308.1617 -88152.2326 -52789.5301 309.4807 -11980.6323 154.9776 455737.0759 40.3386 37.0270 SMD 221000 -10.8308 -11.8583 4.79715 0 0 -113.192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 221000 -12016.9 36.3604 -541.149 36.3604 -11459.3 -349.605 -540.724 -324.399 -13028.8 GPRESSURE: 221000 384.567 54.4916 -326.09 15.3564 954.943 -131.348 -105.661 -126.594 -758.419 PRESSAVG: 221000 465.834 -78.7008 97.9527 -78.7008 720.839 -37.0572 99.5402 -11.7623 -1176.74 GPRESSAVG: 221000 462.078 -71.695 97.6247 -79.1542 726.899 -26.5798 107.214 1.97766 -1179.8 TIMING: 221000 CPU: 5125.06, 0.0231637/step Wall: 5125.06, 0.0231637/step, 37.1842 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 221000 6465.3577 12144.8964 4956.8151 263.6831 -113199.9090 1304.3880 2.4062 0.0000 35108.5663 -52953.7961 307.5994 -88062.3624 -52773.1875 308.9508 -12168.3204 193.6969 454491.1628 3.3124 3.0591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 221000 WRITING COORDINATES TO DCD FILE AT STEP 221000 WRITING COORDINATES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART VELOCITIES SMD 221100 -11.2733 -11.9434 5.20765 0 0 -141.783 PRESSURE: 221100 -11760.1 -34.5515 248.017 -34.5515 -11513.5 -453.443 246.907 -424.717 -13200 GPRESSURE: 221100 632.097 35.5646 334.16 61.0113 828.427 -413.925 229.521 -168.286 -934.416 PRESSAVG: 221100 517.318 -103.595 83.6549 -103.595 692.922 -3.52807 81.2179 23.2024 -1175.08 GPRESSAVG: 221100 516.542 -104.976 72.2369 -97.4241 694.734 -1.32098 74.9223 11.0785 -1177.84 ENERGY: 221100 6398.4992 12261.0894 5030.0214 253.3951 -113226.8087 1071.7280 2.0076 0.0000 35289.1232 -52920.9447 309.1814 -88210.0680 -52733.3766 309.2720 -12157.8681 175.3694 455408.4064 11.7213 11.1445 SMD 221200 -11.3468 -11.8614 5.54999 0 0 -165.637 PRESSURE: 221200 -11565.6 -156.216 408.08 -156.216 -11622.5 -489.469 413.331 -470.671 -13266 GPRESSURE: 221200 314.423 -156.531 371.79 -213.073 516.637 -198.399 419.093 -280.638 -1221.54 PRESSAVG: 221200 507.113 -77.1841 59.2537 -77.1841 708.084 -116.897 59.0681 -91.9192 -1203.96 GPRESSAVG: 221200 503.256 -70.6784 74.9156 -72.253 703.093 -120.011 51.8625 -88.4266 -1205.67 ENERGY: 221200 6393.8117 12088.5481 5024.9259 234.8643 -113087.7070 1122.1287 1.2104 0.0000 35363.8132 -52858.4046 309.8357 -88222.2178 -52665.8669 309.3466 -12151.3946 -130.1586 455026.2393 3.7472 0.2255 SMD 221300 -10.9575 -11.6703 5.484 0 0 -161.122 PRESSURE: 221300 -11367.3 -410.968 -11.9646 -410.968 -11799.4 -195.571 -9.94474 -177.686 -13263.5 GPRESSURE: 221300 782.464 -314.918 -172.723 -263.568 462.03 -143.81 -35.5622 -93.3214 -834.819 PRESSAVG: 221300 629.394 -109.197 58.8866 -109.197 631.357 -92.8336 62.7701 -73.0479 -1254.45 GPRESSAVG: 221300 631.559 -121.397 51.0538 -107.371 638.835 -94.1638 70.4773 -74.3998 -1260.2 ENERGY: 221300 6410.7588 12207.8129 5017.2544 259.8478 -113201.4482 1117.5729 0.8179 0.0000 35257.7253 -52929.6580 308.9063 -88187.3834 -52749.7556 309.4336 -12143.3873 136.5580 453938.1930 2.1014 3.3975 SMD 221400 -10.3335 -11.5828 4.85839 0 0 -117.724 PRESSURE: 221400 -11284.1 -386.813 462.765 -386.813 -11162.5 -465.972 467.215 -459.311 -13374.4 GPRESSURE: 221400 638.397 -189.826 240.902 3.38267 842.746 -195.823 196.078 -323.53 -1250.98 PRESSAVG: 221400 635.648 -126.295 -48.7681 -126.295 675.198 -138.211 -44.4167 -127.896 -1298.81 GPRESSAVG: 221400 640.871 -117.183 -49.1118 -132.617 668.291 -139.152 -40.0311 -127.621 -1296.13 ENERGY: 221400 6404.8925 12249.7962 5038.7296 253.4640 -113246.1514 1365.1544 0.3904 0.0000 35086.2590 -52847.4653 307.4040 -87933.7243 -52671.8231 309.3591 -11940.3423 76.7194 454954.3785 4.0120 4.3426 SMD 221500 -10.0229 -11.3965 4.48828 0 0 -92.0789 PRESSURE: 221500 -11429.5 -117.132 201.243 -117.132 -11156.8 301.61 205.66 311.299 -13629.6 GPRESSURE: 221500 614.701 -87.4384 103.956 48.4859 685.502 336.568 124.218 281.19 -1520.28 PRESSAVG: 221500 597.548 -54.6949 71.4706 -54.6949 694.592 3.08624 75.2881 11.525 -1228.1 GPRESSAVG: 221500 593.561 -44.4301 66.0258 -49.7039 689.211 4.57572 81.1411 10.7605 -1229.31 ENERGY: 221500 6486.1305 12222.3052 5000.5994 244.7380 -113337.2629 1209.8539 0.6695 0.0000 35294.5698 -52878.3966 309.2291 -88172.9665 -52696.1061 309.7976 -12071.9882 -73.3598 454825.1854 21.3448 17.8200 SMD 221600 -9.7289 -11.1232 4.63001 0 0 -101.996 PRESSURE: 221600 -11055.4 62.0381 29.6093 62.0381 -11288.3 96.0294 30.1694 119.644 -13641.2 GPRESSURE: 221600 1053.22 79.5265 -29.5029 130.26 848.307 22.8602 32.3857 18.9675 -1484.93 PRESSAVG: 221600 558.36 -74.1272 -22.0499 -74.1272 775.473 33.4997 -18.3699 51.3919 -1367.05 GPRESSAVG: 221600 555.645 -82.5562 -10.3134 -77.7143 779.106 27.7585 -29.2358 51.7331 -1358.2 ENERGY: 221600 6433.4062 12165.9510 5002.3882 239.0687 -113652.1634 1619.5886 1.6578 0.0000 35341.0137 -52849.0892 309.6360 -88190.1029 -52661.0259 310.7646 -11994.9833 138.8655 454613.9764 -11.0738 -7.8152 SMD 221700 -10.4371 -11.2972 5.02936 0 0 -129.812 PRESSURE: 221700 -11717.8 107.895 81.9751 107.895 -11350.1 63.3132 80.4179 82.5218 -13477.2 GPRESSURE: 221700 631.211 183.122 73.9981 -20.0736 687.482 83.5591 -45.5945 -64.0357 -1447.4 PRESSAVG: 221700 593.779 -81.7017 12.531 -81.7017 707.178 14.5545 11.8399 34.7392 -1355.25 GPRESSAVG: 221700 605.143 -90.4811 13.2779 -76.7469 707.606 29.9221 16.2574 35.8723 -1369.99 ENERGY: 221700 6407.3079 12220.7011 4980.6300 262.9559 -113179.5712 1164.8687 2.1592 0.0000 35389.8238 -52751.1246 310.0636 -88140.9484 -52568.1994 309.9336 -12181.7025 -42.9028 455277.8186 -18.0981 -19.0801 SMD 221800 -10.9604 -11.6002 5.30622 0 0 -149.117 PRESSURE: 221800 -11622 440.216 151.433 440.216 -11587.4 111.321 143.717 119.696 -13666.2 GPRESSURE: 221800 563.527 180.997 192.861 318.56 675.228 -222.015 -15.8474 -66.2241 -1434.25 PRESSAVG: 221800 679.71 -20.0798 -1.94733 -20.0798 661.706 53.3831 -5.38191 65.2501 -1267.81 GPRESSAVG: 221800 677.159 -14.923 -2.30885 -24.5591 662.193 43.2305 -15.6141 64.1572 -1266.91 ENERGY: 221800 6565.2377 12255.6701 5043.0813 233.0715 -113498.1877 1350.7999 2.6477 0.0000 35249.0962 -52798.5833 308.8307 -88047.6796 -52613.4205 310.0549 -12291.8468 -65.1662 454311.6990 24.5341 24.1481 SMD 221900 -11.1755 -11.6952 5.40837 0 0 -156.284 PRESSURE: 221900 -11120.3 -19.6708 256.768 -19.6708 -10926.2 103.036 256.419 124.46 -12421.5 GPRESSURE: 221900 1224.07 -1.35127 165.776 -92.4176 1286.95 153.987 72.3642 100.04 -531.972 PRESSAVG: 221900 577.382 92.5122 22.142 92.5122 650.083 49.4431 21.7551 64.7348 -1316.14 GPRESSAVG: 221900 574.908 81.932 23.2586 93.8257 655.151 50.9885 34.3191 75.0445 -1308.8 ENERGY: 221900 6396.8289 12265.0912 5078.4917 256.0849 -113367.1986 1340.9203 2.0342 0.0000 35123.5822 -52904.1652 307.7310 -88027.7474 -52722.4068 309.5056 -11489.3389 659.6831 454877.5568 -29.5568 -26.2468 SMD 222000 -11.2187 -11.6965 5.58352 0 0 -168.523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 222000 -11743.9 471.943 -148.524 471.943 -11331.2 116.986 -161.424 148.778 -12754.2 GPRESSURE: 222000 974.599 345.866 -95.5335 224.778 1078.42 113.134 -281.441 132.342 -727.011 PRESSAVG: 222000 680.792 -45.8768 -114.465 -45.8768 534.18 35.4824 -119.309 62.9758 -1216.69 GPRESSAVG: 222000 684.5 -37.8611 -124.711 -43.5422 532.59 38.3167 -124.233 43.9136 -1220.45 TIMING: 222000 CPU: 5148.23, 0.0231679/step Wall: 5148.23, 0.0231679/step, 37.1844 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 222000 6383.2881 12170.6089 5034.7358 258.9747 -113912.3038 1701.1684 4.0372 0.0000 35444.8977 -52914.5930 310.5461 -88359.4907 -52723.0635 309.7946 -11943.0962 442.0036 453542.8952 -0.5737 -1.1195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 222000 WRITING COORDINATES TO DCD FILE AT STEP 222000 WRITING COORDINATES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART VELOCITIES SMD 222100 -11.3121 -11.5954 5.72456 0 0 -178.392 PRESSURE: 222100 -11708.5 200.612 162.73 200.612 -11875.7 -235.936 144.951 -206.234 -13622.7 GPRESSURE: 222100 608.992 -0.181855 185.818 148.433 495.771 -6.16977 91.7211 48.9729 -1419.96 PRESSAVG: 222100 742.967 32.8348 64.2092 32.8348 596.81 81.7607 46.9871 110.516 -1328.64 GPRESSAVG: 222100 739.011 32.9757 72.3012 25.8237 594.435 75.3316 59.9781 124.178 -1331.63 ENERGY: 222100 6388.2163 12278.0804 4989.8497 264.5297 -113405.0319 1219.3297 2.9037 0.0000 35272.3400 -52989.7824 309.0343 -88262.1224 -52799.3363 309.5947 -12402.3232 -105.0664 454833.2222 3.7123 0.6048 SMD 222200 -11.2055 -11.966 5.38975 0 0 -155.199 PRESSURE: 222200 -11400.6 129.339 -95.3744 129.339 -12003.2 -413.531 -112.847 -389.561 -13790.6 GPRESSURE: 222200 340.594 36.7141 147.171 -50.8932 341.331 -292.284 -71.4039 -146.856 -1651.41 PRESSAVG: 222200 722.175 -7.63598 -17.4061 -7.63598 612.904 -64.6614 -32.9807 -34.4271 -1381.53 GPRESSAVG: 222200 712.222 -12.5692 -13.1971 8.50306 622.806 -65.9455 -42.8278 -44.4829 -1379.34 ENERGY: 222200 6449.2137 12363.8156 5043.3491 240.7609 -113330.9584 1175.7051 2.4567 0.0000 35060.1034 -52995.5539 307.1748 -88055.6573 -52815.9787 309.2562 -12398.1186 -323.1602 455990.7966 -15.4840 -14.7693 SMD 222300 -11.1243 -12.3381 4.87871 0 0 -119.762 PRESSURE: 222300 -11173 43.2659 -35.0403 43.2659 -12054.4 -288.152 -40.0824 -270.596 -13628.5 GPRESSURE: 222300 970.659 -47.4889 91.2249 38.7845 315.025 -137.255 59.2123 -84.6261 -1264.03 PRESSAVG: 222300 695.697 -50.5701 -1.68846 -50.5701 584.172 1.30088 -12.8998 20.2975 -1248.71 GPRESSAVG: 222300 692.503 -49.2597 -2.58986 -58.3967 573.193 3.42892 -9.9431 20.5515 -1236.71 ENERGY: 222300 6376.8763 12256.8305 5040.8571 249.0190 -113214.6943 1088.2584 1.5627 0.0000 35202.3719 -52998.9184 308.4213 -88201.2903 -52812.5113 308.7618 -12285.3137 7.2166 455570.7988 10.3879 9.6613 SMD 222400 -11.2246 -12.0865 5.34621 0 0 -152.312 PRESSURE: 222400 -11138.6 82.6332 83.2338 82.6332 -11901.5 -370.854 86.1661 -345.282 -13426.7 GPRESSURE: 222400 1257.24 166.199 174.203 170.461 701.366 -308.867 144.028 -112.247 -960.256 PRESSAVG: 222400 737.37 -42.7844 83.4416 -42.7844 488.931 -83.5208 84.5263 -63.2535 -1262.44 GPRESSAVG: 222400 751.796 -34.5301 87.3295 -50.2389 479.064 -81.3102 66.586 -56.1278 -1263.7 ENERGY: 222400 6360.6899 12265.4578 5065.4729 267.3588 -113507.9396 1290.2795 2.3599 0.0000 35195.6674 -53060.6534 308.3625 -88256.3208 -52874.4812 308.9325 -12155.5868 332.7819 454647.6112 -12.0464 -10.9461 SMD 222500 -10.2035 -11.4535 5.46839 0 0 -160.871 PRESSURE: 222500 -10763.1 -75.5543 -279.258 -75.5543 -11923.9 -615.443 -287.635 -584.384 -13172.7 GPRESSURE: 222500 1115.68 -35.3645 -165.484 49.0831 536.369 -272.671 -246.101 -160.274 -945.655 PRESSAVG: 222500 806.617 41.0694 -51.6869 41.0694 366.871 -75.5198 -53.6753 -49.6497 -1171.38 GPRESSAVG: 222500 804.04 46.3832 -60.2208 47.1032 374.406 -85.244 -45.9058 -48.4551 -1176.09 ENERGY: 222500 6497.9555 12181.8603 5038.8131 261.7384 -113287.6062 1168.6783 2.7042 0.0000 35095.0805 -53040.7758 307.4813 -88135.8563 -52856.8641 309.3662 -11953.2602 235.4656 455173.2682 0.7037 0.7839 SMD 222600 -9.86253 -11.2804 5.53497 0 0 -165.566 PRESSURE: 222600 -11839.6 45.293 93.48 45.293 -11855.6 -362.129 86.397 -339.831 -13090.6 GPRESSURE: 222600 502.263 39.4027 225.725 43.2351 620.076 -300.282 240.07 -185.96 -1062.35 PRESSAVG: 222600 794.824 -38.5163 -26.9942 -38.5163 448.519 -48.8628 -35.8741 -23.5868 -1149.17 GPRESSAVG: 222600 799.284 -55.8147 -34.3672 -37.862 454.645 -36.8705 -36.9769 -23.3424 -1156.31 ENERGY: 222600 6489.0163 12163.8080 5007.4951 244.2606 -113528.3604 1337.4704 1.9770 0.0000 35246.7359 -53037.5971 308.8100 -88284.3330 -52851.9524 308.5895 -12261.9368 19.9948 455589.2018 31.3918 32.5386 SMD 222700 -9.88152 -11.5655 5.25782 0 0 -146.38 PRESSURE: 222700 -11521.3 -329.439 -153.162 -329.439 -11559.3 -113.655 -159.515 -92.6341 -13189.6 GPRESSURE: 222700 678.863 -131.954 -91.8863 -186.772 718.282 -55.7658 -123.492 5.24349 -1111.38 PRESSAVG: 222700 705.887 -3.57924 -57.768 -3.57924 598.022 -48.4581 -63.4585 -25.0387 -1283.85 GPRESSAVG: 222700 700.748 -5.12487 -54.3119 -6.56152 593.598 -55.7419 -49.1364 -29.9354 -1270.76 ENERGY: 222700 6447.9318 12302.6456 5063.5558 261.2783 -113342.9067 1040.9812 1.5025 0.0000 35191.0428 -53033.9688 308.3220 -88225.0115 -52854.1104 309.0366 -12090.0750 95.2537 455500.4408 6.6873 7.8623 SMD 222800 -10.1374 -11.9749 5.04076 0 0 -131.368 PRESSURE: 222800 -11329.1 -472.998 -48.9614 -472.998 -11567.2 -35.6405 -54.8705 -14.3856 -12803.2 GPRESSURE: 222800 858.028 -413.216 28.0299 -259.919 818.374 -28.1234 -95.0836 178.745 -714.844 PRESSAVG: 222800 644.272 -44.2252 -109.222 -44.2252 524.13 -43.1142 -113.725 -23.8101 -1185.78 GPRESSAVG: 222800 649.756 -30.1329 -100.928 -45.1805 524.719 -41.4556 -125.017 -23.9108 -1192.61 ENERGY: 222800 6326.5226 12236.4198 5005.0802 241.4394 -113069.0752 1105.6435 1.6862 0.0000 35110.8164 -53041.4671 307.6191 -88152.2835 -52845.0845 307.9206 -11899.8173 320.5193 455256.9548 -5.7928 -6.0447 SMD 222900 -10.4171 -12.0942 5.27788 0 0 -147.912 PRESSURE: 222900 -12159.1 93.3922 -295.897 93.3922 -12341.8 2.94497 -313.779 18.7164 -13311.6 GPRESSURE: 222900 323.711 16.7279 -85.2211 208.759 252.715 4.88004 -274.536 65.4349 -1247.63 PRESSAVG: 222900 652.291 -7.99624 -57.9822 -7.99624 472.975 30.6317 -70.7299 49.8052 -1086.24 GPRESSAVG: 222900 643.874 -10.004 -68.4052 -1.94865 471.436 31.9772 -59.0227 52.9708 -1088.46 ENERGY: 222900 6450.7857 12140.4713 5017.8461 247.8285 -113039.5639 1044.5410 2.6327 0.0000 35218.8479 -52916.6107 308.5656 -88135.4586 -52727.7355 309.3257 -12604.1494 -223.7333 455002.3643 13.0083 8.9486 SMD 223000 -11.1316 -11.8384 5.6625 0 0 -174.705 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 223000 -11670.3 220.593 -76.3856 220.593 -12369.5 -239.547 -88.2621 -212.848 -13030 GPRESSURE: 223000 436.668 -37.8388 14.4521 99.4341 190.786 -84.1182 -58.0842 -72.4648 -1119.69 PRESSAVG: 223000 635.469 33.3138 44.4788 33.3138 512.268 13.602 27.3942 35.2779 -1046.06 GPRESSAVG: 223000 628.114 27.7474 43.854 30.5318 510.119 14.7814 23.0991 30.5595 -1043 TIMING: 223000 CPU: 5171.61, 0.0233748/step Wall: 5171.61, 0.0233748/step, 37.51 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 223000 6406.2072 12409.5117 5101.1853 254.8130 -113056.0248 941.6800 2.7887 0.0000 35134.8135 -52805.0254 307.8294 -87939.8389 -52614.5034 309.4768 -12356.5919 -164.0777 455249.9137 33.8919 31.7460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 223000 WRITING COORDINATES TO DCD FILE AT STEP 223000 WRITING COORDINATES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART VELOCITIES SMD 223100 -11.0292 -11.9966 5.75189 0 0 -180.985 PRESSURE: 223100 -11226 -32.2359 -124.127 -32.2359 -11810.7 -143.607 -129.019 -117.317 -13527.8 GPRESSURE: 223100 670.37 101.769 -148.051 87.7138 319.366 91.5039 2.22834 -43.5354 -1169.44 PRESSAVG: 223100 625.906 5.36495 -79.4981 5.36495 491.038 -130.195 -87.1867 -102.99 -1127.02 GPRESSAVG: 223100 635.73 11.5844 -79.986 11.6612 487.192 -126.641 -87.7913 -91.5114 -1131.76 ENERGY: 223100 6398.3090 12307.3941 5061.9987 239.7861 -113508.7428 1211.9891 1.8335 0.0000 35471.1812 -52816.2510 310.7764 -88287.4322 -52625.9659 310.4691 -12188.1445 -59.9008 454559.0859 -3.3593 -2.9449 SMD 223200 -10.8695 -12.1689 5.69907 0 0 -177.385 PRESSURE: 223200 -10844.3 39.8384 114.16 39.8384 -11391.7 -500.492 110.786 -492.159 -12991.3 GPRESSURE: 223200 908.674 -83.0312 76.476 -17.2743 653.329 -245.636 109.015 -168.423 -932.402 PRESSAVG: 223200 548.908 -22.6183 0.609549 -22.6183 555.588 -77.3118 -3.72785 -57.4532 -1123.51 GPRESSAVG: 223200 543.183 -18.4592 1.7715 -38.8932 560.209 -73.6751 -3.40681 -71.1427 -1114.78 ENERGY: 223200 6391.8784 12348.2812 5025.7240 243.7443 -113400.6277 1305.4419 1.2236 0.0000 35266.2083 -52818.1261 308.9806 -88084.3343 -52634.8909 310.0858 -11742.4313 209.8671 455607.7658 -6.3386 -3.7950 SMD 223300 -11.0572 -12.3175 5.33265 0 0 -151.996 PRESSURE: 223300 -11489.6 519.19 352.251 519.19 -11486 -115.139 353.967 -108.164 -12980.1 GPRESSURE: 223300 322.893 242.736 290.702 321.111 882.569 128.156 145.164 -11.5602 -1144.76 PRESSAVG: 223300 556.025 34.3685 18.9249 34.3685 513.82 -135.211 18.592 -128.506 -1094.61 GPRESSAVG: 223300 563.27 17.1724 24.1491 47.3703 519.833 -145.533 9.17016 -120.905 -1101.66 ENERGY: 223300 6341.5241 12220.2490 5016.7121 242.4257 -113213.1005 1064.0373 0.6825 0.0000 35434.1132 -52893.3566 310.4517 -88327.4698 -52701.0522 309.2946 -11985.2231 20.2352 455732.5960 -8.2539 -6.1870 SMD 223400 -10.6648 -12.627 4.89252 0 0 -121.485 PRESSURE: 223400 -12123.6 45.4437 -20.1637 45.4437 -11939.9 -340.014 -12.2357 -323.861 -13719.3 GPRESSURE: 223400 -37.9036 38.4829 6.04842 125.573 278.225 -186.076 -12.4625 -150.116 -1570.77 PRESSAVG: 223400 462.237 -18.7806 17.5797 -18.7806 582.306 -123.863 21.2096 -113.201 -1160.49 GPRESSAVG: 223400 463.222 -4.70553 13.2836 -24.0214 580.938 -117.675 37.0271 -118.491 -1159.36 ENERGY: 223400 6466.1174 12338.6505 5049.4747 243.8545 -113210.4950 945.0238 1.9500 0.0000 35304.2612 -52861.1630 309.3140 -88165.4242 -52674.8057 309.5717 -12594.2460 -443.4832 455646.1277 -38.6478 -38.3986 SMD 223500 -10.9413 -12.3156 5.07241 0 0 -134.053 PRESSURE: 223500 -11857.6 143.746 -234.008 143.746 -11979.2 -116.469 -230.176 -108.735 -13346.3 GPRESSURE: 223500 622.567 8.59184 -137.991 22.3607 450.614 -185.693 -129.335 -159.217 -946.892 PRESSAVG: 223500 547.067 11.4731 57.9763 11.4731 660.695 -179.63 63.7166 -165.897 -1132.9 GPRESSAVG: 223500 553.12 5.00907 52.3402 12.152 661.139 -170.183 61.6722 -159.398 -1133.09 ENERGY: 223500 6468.7454 12169.6787 5046.7223 238.6596 -113060.7180 1086.8121 2.3442 0.0000 35216.1142 -52831.6415 308.5417 -88047.7556 -52646.6339 310.5843 -12394.3877 42.0961 455034.5718 24.9537 27.0556 SMD 223600 -11.3893 -11.9875 5.34751 0 0 -153.237 PRESSURE: 223600 -12009 276.297 -448.218 276.297 -11744 -113.405 -444.104 -105.022 -13355.3 GPRESSURE: 223600 494.815 66.4812 -234.818 152.933 751.683 -121.906 -228.95 -189.55 -1014.53 PRESSAVG: 223600 511.69 -56.1406 16.7475 -56.1406 562.6 -234.15 21.6092 -224.619 -1015.87 GPRESSAVG: 223600 504.918 -57.152 24.8802 -60.1122 569.533 -243.646 19.2204 -218.029 -1014.19 ENERGY: 223600 6448.3807 12196.8383 5050.7400 247.8520 -113408.7200 1131.4728 2.3134 0.0000 35402.5053 -52928.6175 310.1747 -88331.1228 -52743.5075 309.9052 -12369.4481 77.3236 454745.3000 19.4734 20.0875 SMD 223700 -11.3489 -12.3391 5.42553 0 0 -158.727 PRESSURE: 223700 -11663.9 79.0813 96.054 79.0813 -12184 -664.129 100.35 -659.132 -12978.8 GPRESSURE: 223700 812.94 132.757 122.565 -116.029 394.197 -574.538 -30.0458 -490.043 -754.244 PRESSAVG: 223700 543.743 7.45231 47.4038 7.45231 563.223 -226.815 55.9941 -222.016 -1175.34 GPRESSAVG: 223700 545.748 4.0971 47.5954 24.7736 563.939 -231.324 50.6327 -238.43 -1186.49 ENERGY: 223700 6479.8826 12323.8747 5076.9683 222.7937 -113429.6901 1109.8838 1.0663 0.0000 35224.3283 -52990.8923 308.6137 -88215.2207 -52808.5040 310.0460 -12275.5841 150.9641 454529.6005 -22.7911 -25.6009 SMD 223800 -11.0237 -12.5908 5.17815 0 0 -141.608 PRESSURE: 223800 -11490.6 226.491 260.148 226.491 -11706.7 -80.4413 260.457 -81.1996 -13454.9 GPRESSURE: 223800 698.452 80.2231 269.908 4.7883 420.68 50.9209 130.238 -156.319 -1060.55 PRESSAVG: 223800 698.901 110.953 21.7917 110.953 531.565 -174.586 22.6771 -171.842 -1082.89 GPRESSAVG: 223800 697.501 113.107 20.9552 97.9234 521.129 -181 27.4449 -154.268 -1074.85 ENERGY: 223800 6442.4459 12265.0931 5089.0143 263.6106 -113460.6172 1209.8375 1.5310 0.0000 35251.7311 -52937.3535 308.8537 -88189.0847 -52756.8819 310.1689 -12217.4143 19.5271 455472.5140 49.1930 47.9272 SMD 223900 -10.7488 -12.2771 5.00262 0 0 -129.482 PRESSURE: 223900 -10844.5 118.383 501.011 118.383 -11951.1 -71.8143 495.687 -59.4951 -13092.4 GPRESSURE: 223900 1061.83 -34.8161 176.01 74.2865 392.966 -69.6985 48.4654 -77.1941 -1079.3 PRESSAVG: 223900 664.434 80.8461 84.7873 80.8461 546.382 -179.1 83.3428 -173.901 -1175.39 GPRESSAVG: 223900 660.067 89.6526 93.1327 73.3269 546.061 -170.121 64.7814 -185.097 -1170.72 ENERGY: 223900 6523.0802 12156.1430 5040.4862 250.5143 -113283.9689 1102.4367 1.7512 0.0000 35269.9967 -52939.5606 309.0138 -88209.5574 -52759.6384 309.1197 -11962.6601 125.1670 455761.0914 11.8091 11.8012 SMD 224000 -10.8692 -12.0472 5.42622 0 0 -158.983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 224000 -11585.7 334.757 252.433 334.757 -11647.2 279.034 244.971 291.183 -13414.6 GPRESSURE: 224000 665.371 310.157 95.5454 70.8682 571.034 184.07 -96.3773 182.768 -1163.96 PRESSAVG: 224000 614.28 34.4949 39.6029 34.4949 447.32 -43.3745 33.5592 -30.2974 -1053.7 GPRESSAVG: 224000 617.747 30.3003 28.8701 39.1993 452.719 -40.8586 34.0451 -29.4697 -1057.21 TIMING: 224000 CPU: 5195.06, 0.0234498/step Wall: 5195.06, 0.0234498/step, 37.624 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 224000 6465.0152 12151.3473 5073.8322 250.2231 -113338.3951 1097.9090 1.3731 0.0000 35330.6300 -52968.0651 309.5450 -88298.6952 -52788.3172 309.8265 -12215.8461 24.1466 455139.9100 2.6341 4.4175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 224000 WRITING COORDINATES TO DCD FILE AT STEP 224000 WRITING COORDINATES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART VELOCITIES SMD 224100 -10.7107 -11.9992 5.44816 0 0 -160.577 PRESSURE: 224100 -11139.5 155.973 -103.343 155.973 -11624.4 -72.9802 -102.197 -63.4661 -13617.3 GPRESSURE: 224100 957.043 141.51 3.4873 230.112 476.801 -269.925 -48.9758 -224.623 -1200.55 PRESSAVG: 224100 510.42 -70.4657 43.6304 -70.4657 563.432 -145.25 40.6691 -134.644 -1198.7 GPRESSAVG: 224100 503.644 -67.3346 49.6441 -78.902 554.187 -148.837 56.614 -133.575 -1190.41 ENERGY: 224100 6386.6366 12256.7444 5043.7400 249.2733 -113315.8201 1142.5018 1.6510 0.0000 35305.0233 -52930.2497 309.3207 -88235.2730 -52737.0394 309.7551 -12127.0382 77.7647 455132.4282 -41.6149 -44.1914 SMD 224200 -10.6622 -12.1077 5.23324 0 0 -145.714 PRESSURE: 224200 -11674.8 -81.6618 -314.955 -81.6618 -11770.3 208.415 -314.646 220.617 -13850.6 GPRESSURE: 224200 438.577 6.87508 -281.46 -140.906 347.109 9.76351 -203.558 2.41503 -1262.8 PRESSAVG: 224200 543.903 -78.7453 28.4046 -78.7453 522.27 -55.3039 25.9428 -44.2591 -1104.55 GPRESSAVG: 224200 549.309 -78.0382 19.3981 -64.7152 517.025 -55.8882 22.0805 -46.7342 -1105.59 ENERGY: 224200 6516.2563 12279.2334 5044.8659 227.6648 -113292.3771 1133.3480 1.6810 0.0000 35117.0728 -52972.2550 307.6740 -88089.3278 -52784.7555 309.0408 -12431.9147 -159.0381 455125.3964 -12.7928 -13.0852 LDB: ============= START OF LOAD BALANCING ============== 5244.12 LDB: ============== END OF LOAD BALANCING =============== 5244.12 SMD 224300 -10.4864 -11.941 5.03836 0 0 -132.243 PRESSURE: 224300 -11754.7 -218.281 66.0204 -218.281 -12093.3 -24.7318 62.541 -14.1008 -13307.6 GPRESSURE: 224300 376.606 -2.74292 51.6639 13.131 147.881 -94.1929 159.612 -47.9773 -1105.89 PRESSAVG: 224300 639.278 -127.998 -39.3766 -127.998 558.864 -49.8472 -38.9397 -40.151 -1032.93 GPRESSAVG: 224300 639.802 -124.395 -29.8198 -133.583 566.573 -43.8513 -38.5487 -44.6082 -1038.98 ENERGY: 224300 6394.6723 12295.9631 5023.0000 268.5215 -113047.9142 1015.3929 1.1968 0.0000 35173.9003 -52875.2672 308.1718 -88049.1675 -52682.6895 309.7808 -12385.2019 -193.8003 455332.7479 55.0711 55.7971 LDB: ============= START OF LOAD BALANCING ============== 5246.43 LDB: TIME 5246.43 LOAD: AVG 1.54166 MAX 1.59612 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26051 LDB: TIME 5246.43 LOAD: AVG 1.54166 MAX 1.59612 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26051 LDB: ============== END OF LOAD BALANCING =============== 5246.43 SMD 224400 -10.0742 -11.1892 4.96945 0 0 -127.525 PRESSURE: 224400 -11480.8 -431.667 -20.6658 -431.667 -11130.2 -101.938 -22.8671 -97.7442 -12977 GPRESSURE: 224400 931.289 -41.0696 -59.7212 -187.34 693.356 10.6429 -43.2546 -238 -590.397 PRESSAVG: 224400 609.639 -125.112 41.4062 -125.112 410.31 -109.669 37.7108 -104.254 -1160.13 GPRESSAVG: 224400 615.907 -133.15 39.5971 -123.679 408.941 -111.035 39.6953 -109.378 -1159.76 ENERGY: 224400 6311.0289 12197.9139 5026.2880 246.0451 -113020.9804 1131.4737 0.8452 0.0000 35203.4040 -52903.9816 308.4303 -88107.3856 -52714.8168 309.5840 -11862.6770 344.7492 454948.0613 -46.7263 -44.9707 SMD 224500 -10.6068 -10.7955 5.06047 0 0 -133.919 PRESSURE: 224500 -11406 -535.096 397.453 -535.096 -11896.9 -150.287 393.111 -142.33 -13324.4 GPRESSURE: 224500 666.345 -159.782 134.699 -223.289 537.665 -16.8179 90.8771 -291.401 -1240.58 PRESSAVG: 224500 685.483 -48.8153 125.739 -48.8153 400.057 -87.0607 122.266 -79.8853 -1045.29 GPRESSAVG: 224500 677.705 -43.3255 124.074 -42.4051 402.559 -97.8779 118.959 -67.5265 -1047.35 ENERGY: 224500 6403.6093 12238.7117 5028.6575 255.1590 -113350.7073 1309.1761 0.7348 0.0000 35243.0908 -52871.5681 308.7780 -88114.6589 -52688.4419 309.8832 -12209.0910 -12.1909 455053.5023 13.4155 10.9722 SMD 224600 -10.9575 -10.8296 5.26459 0 0 -148.171 PRESSURE: 224600 -11299 -52.9867 422.103 -52.9867 -11915.2 -213.972 418.739 -206.847 -13347.4 GPRESSURE: 224600 690.947 110.631 135.905 165.002 511.214 -10.0787 -5.80175 28.9433 -1371.29 PRESSAVG: 224600 721.947 -101.898 93.2864 -101.898 512.301 -61.4408 90.6036 -54.6796 -1132.02 GPRESSAVG: 224600 718.718 -103.355 87.683 -108.075 510.4 -50.5362 86.2243 -46.8968 -1132.95 ENERGY: 224600 6459.2871 12192.7424 4999.6817 247.8893 -113299.3725 1090.7069 0.8336 0.0000 35405.2219 -52903.0095 310.1985 -88308.2315 -52710.9115 309.9143 -12187.2088 -56.3749 455316.3567 34.0767 32.0573 SMD 224700 -10.9803 -11.0183 5.20952 0 0 -144.413 PRESSURE: 224700 -11312.2 -278.881 173.567 -278.881 -11850.7 -0.214314 173.062 4.8219 -13146.7 GPRESSURE: 224700 744.602 -83.9874 2.02846 -173.715 510.887 -71.8903 149.145 21.0003 -1408.26 PRESSAVG: 224700 634.594 -6.86698 159.434 -6.86698 384.085 53.479 157.734 61.7059 -1016.88 GPRESSAVG: 224700 632.967 -10.9406 167.349 -6.88708 386.729 50.3286 165.728 40.0095 -1017.64 ENERGY: 224700 6436.0920 12283.7183 5050.1350 273.6230 -113049.0844 1000.4379 0.4194 0.0000 35155.7622 -52848.8967 308.0129 -88004.6589 -52662.7868 309.8329 -12103.2190 -50.9241 455590.1829 0.6009 0.6859 SMD 224800 -10.7293 -11.4906 5.03351 0 0 -132.254 PRESSURE: 224800 -11629.7 -237.308 -61.0281 -237.308 -11408.3 -160.27 -66.684 -155.483 -12767.3 GPRESSURE: 224800 1024.01 -83.0248 -73.7388 -41.7127 956.863 -241.276 -126.248 -170.835 -703.151 PRESSAVG: 224800 637.483 -29.0537 158.147 -29.0537 428.558 -1.41365 153.786 0.57456 -1069.03 GPRESSAVG: 224800 648.01 -32.6418 152.021 -31.7895 426.005 -8.29604 157.712 5.34325 -1068.02 ENERGY: 224800 6528.7060 12265.6137 4998.0011 237.8290 -113743.1345 1560.1041 0.8111 0.0000 35345.4397 -52806.6297 309.6748 -88152.0694 -52622.1810 310.1429 -11935.0820 425.9077 453530.4608 -0.9965 1.9989 SMD 224900 -10.4464 -12.0659 4.74691 0 0 -112.411 PRESSURE: 224900 -12096.5 7.53404 -6.58543 7.53404 -11982.9 -66.2419 -11.8409 -59.9861 -13257.1 GPRESSURE: 224900 429.792 121.689 -49.3875 2.20781 135.987 -106.664 -3.99757 27.1646 -1234.51 PRESSAVG: 224900 629.485 -64.1598 137.547 -64.1598 437.174 14.3222 132.669 20.0241 -1184.47 GPRESSAVG: 224900 617.601 -55.6156 148.87 -60.3216 439.183 15.0569 137.345 29.9794 -1175.46 ENERGY: 224900 6478.7695 12279.9143 5032.0167 241.3217 -113008.6923 1026.9247 1.0728 0.0000 35097.7294 -52850.9432 307.5045 -87948.6726 -52665.7287 310.2661 -12445.5186 -222.9102 455004.7652 -39.2716 -39.5589 SMD 225000 -10.6533 -11.9298 4.90547 0 0 -123.497 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 225000 -11732.4 -146.795 -36.209 -146.795 -11806 -116.417 -38.177 -112.257 -13031.7 GPRESSURE: 225000 570.795 -89.4085 -152.243 -120.56 300.228 -67.0063 -70.5716 -188.798 -1058.12 PRESSAVG: 225000 509.267 -125.359 31.4649 -125.359 565.443 -87.4319 27.7495 -79.9751 -971.877 GPRESSAVG: 225000 508.766 -117.659 20.7234 -117.469 568.45 -67.3845 18.857 -82.5308 -973.914 TIMING: 225000 CPU: 5218.23, 0.0231752/step Wall: 5218.23, 0.0231752/step, 37.1769 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 225000 6379.2817 12187.3960 5028.3388 244.4954 -112965.3047 943.5669 1.5959 0.0000 35373.3010 -52807.3289 309.9189 -88180.6299 -52612.4347 309.7983 -12190.0327 -62.3646 455034.1808 34.2779 34.4340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 WRITING COORDINATES TO DCD FILE AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES SMD 225100 -10.9784 -11.7748 4.97311 0 0 -128.266 PRESSURE: 225100 -11986.5 -288.376 -33.2637 -288.376 -11981.5 -53.4567 -39.8621 -42.0877 -12900.7 GPRESSURE: 225100 305.934 -164.996 56.2905 -225.957 407.726 -52.6029 -5.36287 111.821 -1101.03 PRESSAVG: 225100 495.922 -84.6356 49.647 -84.6356 569.443 -60.4886 44.2385 -53.6777 -1142.31 GPRESSAVG: 225100 497.944 -94.692 37.1377 -92.1344 576.277 -66.392 47.1823 -60.9574 -1146.45 ENERGY: 225100 6434.1704 12169.4208 4988.5437 242.4807 -113106.1369 995.6815 1.5873 0.0000 35410.8898 -52863.3627 310.2482 -88274.2525 -52673.7332 310.1644 -12289.5697 -129.1238 454754.0552 -25.6480 -24.0755 SMD 225200 -10.6375 -11.7241 4.6273 0 0 -104.309 PRESSURE: 225200 -11310.8 67.4603 -150.843 67.4603 -11498.4 18.4947 -158.606 33.2837 -13134 GPRESSURE: 225200 840.052 -37.979 -29.8652 -13.3855 827.204 25.1078 -139.981 137.253 -1376.37 PRESSAVG: 225200 501.882 -100.164 26.9158 -100.164 605.493 -75.3512 21.4983 -63.3374 -1126.61 GPRESSAVG: 225200 506.557 -108.338 45.1972 -102.376 593.024 -85.2568 22.9637 -61.4053 -1123.91 ENERGY: 225200 6440.6963 12243.0012 5062.1873 241.4978 -113370.9727 1146.6848 3.4134 0.0000 35356.7101 -52876.7818 309.7735 -88233.4919 -52690.5283 310.0558 -11981.0751 96.9611 454223.8112 -6.4117 -8.1110 SMD 225300 -10.7367 -11.9678 4.95996 0 0 -127.492 PRESSURE: 225300 -11402.9 253.556 104.735 253.556 -11871 61.0722 103.399 67.1189 -12859.9 GPRESSURE: 225300 720.275 161.993 18.0815 281.849 342.912 119.748 149.674 292.754 -1073.75 PRESSAVG: 225300 613.114 -20.5606 4.15657 -20.5606 546.608 -35.3961 -2.65644 -24.0026 -1123.34 GPRESSAVG: 225300 607.174 -7.20344 -0.0705841 -25.7636 555.93 -34.3175 2.58904 -11.7647 -1119.91 ENERGY: 225300 6478.6261 12163.9104 5016.0029 256.6967 -113256.9044 1200.6092 2.7562 0.0000 35197.1934 -52941.1096 308.3759 -88138.3030 -52762.1634 310.6307 -12044.5955 -3.5213 455133.9893 12.1273 14.3965 SMD 225400 -10.792 -12.0127 5.1444 0 0 -140.376 PRESSURE: 225400 -12172.6 -99.7141 -137.399 -99.7141 -12315.6 36.878 -141.262 32.77 -13277.7 GPRESSURE: 225400 105.612 -56.9748 12.974 23.8649 225.361 -188.828 12.8017 52.1357 -1221.18 PRESSAVG: 225400 575.497 -16.2346 39.3992 -16.2346 510.874 -45.445 37.4829 -42.4521 -1182.72 GPRESSAVG: 225400 576.998 -23.2585 37.3754 -7.75503 509.4 -53.2321 21.63 -48.5043 -1180.06 ENERGY: 225400 6472.6073 12151.4725 5005.4189 256.3697 -113260.9823 1171.2393 2.4108 0.0000 35187.6670 -53013.7968 308.2925 -88201.4638 -52832.4673 309.4416 -12588.6100 -296.7355 455763.3314 -32.1158 -31.2199 SMD 225500 -10.6174 -11.713 4.95949 0 0 -127.598 PRESSURE: 225500 -11112 -238.159 91.2394 -238.159 -11543 -280.625 78.4882 -271.894 -12989.8 GPRESSURE: 225500 1053.57 -193.791 19.4086 -100.82 1030.02 -11.2334 -91.4001 -27.5215 -679.22 PRESSAVG: 225500 551.337 -51.9432 28.5502 -51.9432 575.544 -8.30954 21.7493 -3.82097 -1157.57 GPRESSAVG: 225500 560.738 -45.1686 21.4141 -47.9592 571.955 -10.0412 28.5663 -4.62463 -1159.56 ENERGY: 225500 6480.2766 12101.7944 5021.4707 251.5071 -113411.9810 1255.4286 1.7279 0.0000 35325.3219 -52974.4540 309.4985 -88299.7759 -52790.1024 309.3665 -11881.5867 468.1219 454663.9039 -10.2293 -8.9558 SMD 225600 -10.5152 -11.1453 5.14067 0 0 -140.255 PRESSURE: 225600 -11537.2 -141.212 239.317 -141.212 -11867 -382.244 228.211 -375.858 -13715.9 GPRESSURE: 225600 462.913 -214.461 114.691 -202.113 431.301 -92.9842 110.89 -138.956 -1303.19 PRESSAVG: 225600 538.382 -130.337 -0.847047 -130.337 684.173 -71.1928 -14.1323 -66.8776 -1275.62 GPRESSAVG: 225600 529.554 -139.017 14.0956 -141.36 684.94 -65.3835 -15.1631 -70.4014 -1270.98 ENERGY: 225600 6510.7903 12260.4024 5019.4906 240.8038 -113427.2648 1170.0979 1.1465 0.0000 35287.6134 -52936.9198 309.1681 -88224.5332 -52749.4303 309.9986 -12373.3647 -136.3249 455320.8975 -17.6871 -18.8305 SMD 225700 -10.9763 -11.0002 5.4166 0 0 -159.496 PRESSURE: 225700 -12264 112.145 475.053 112.145 -11916.5 -164.305 478.691 -165.309 -13355.5 GPRESSURE: 225700 311.059 10.3707 310.857 127.817 482.459 -76.639 275.265 -132.585 -1147.61 PRESSAVG: 225700 507.194 -0.554631 48.5861 -0.554631 624.965 -31.2885 45.7444 -27.6386 -1155.13 GPRESSAVG: 225700 514.042 5.655 43.1819 -4.98876 614.171 -23.8616 53.0487 -30.8267 -1161.27 ENERGY: 225700 6397.5921 12148.6686 4987.9922 253.4624 -113377.4832 1153.8720 0.2324 0.0000 35455.7081 -52979.9555 310.6409 -88435.6636 -52789.4611 309.7925 -12512.0051 -118.0305 456020.6506 -7.6553 -11.0181 SMD 225800 -11.2563 -11.5342 5.35193 0 0 -155.072 PRESSURE: 225800 -12104.7 -211.132 414.385 -211.132 -11996 -90.1578 415.128 -94.6739 -12967.7 GPRESSURE: 225800 238.745 -154.04 28.1844 -49.7639 143.15 -139.241 304.028 -315.248 -1112.2 PRESSAVG: 225800 554.379 -24.4658 138.206 -24.4658 722.435 5.59315 141.257 2.71014 -1136.59 GPRESSAVG: 225800 552.604 -21.198 146.744 -14.4508 725.94 -4.35547 129.464 -2.05878 -1141.52 ENERGY: 225800 6468.6882 12299.6827 5010.8777 252.7952 -113378.3393 1178.5977 0.3598 0.0000 35134.9213 -53032.4167 307.8303 -88167.3379 -52845.5229 310.3043 -12356.1423 -243.4338 454943.9284 46.7404 45.6738 SMD 225900 -11.0654 -11.185 5.16456 0 0 -142.123 PRESSURE: 225900 -10931.2 49.6499 252.162 49.6499 -11316.5 -86.3195 254.784 -86.8519 -13266.4 GPRESSURE: 225900 1125.54 11.6069 225.871 208.847 815.364 -204.177 138.956 -116.685 -1086.44 PRESSAVG: 225900 454.165 -117.424 3.25114 -117.424 651.836 9.07834 5.77648 6.13114 -1185.02 GPRESSAVG: 225900 458.938 -127.527 0.697168 -119.178 654.977 11.1432 20.7761 13.7973 -1183.88 ENERGY: 225900 6427.6188 12062.9122 5047.8986 269.4704 -113437.2405 1247.7121 0.9557 0.0000 35397.0467 -52983.6262 310.1269 -88380.6728 -52798.9899 309.4841 -11838.0140 284.8243 455165.3583 -26.3406 -23.3225 SMD 226000 -10.3463 -11.0429 5.01426 0 0 -131.75 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 226000 -11211.2 114.666 101.989 114.666 -11623.5 -195.866 104.897 -198.772 -12997.3 GPRESSURE: 226000 1101.39 22.7778 105.788 174.261 634.617 -155.27 50.4417 -245.419 -919.787 PRESSAVG: 226000 606.109 -11.0057 11.49 -11.0057 500.536 -70.7142 14.7882 -70.8187 -1065.6 GPRESSAVG: 226000 590.561 -20.4642 10.0866 -7.10185 502.884 -72.1358 15.7912 -72.0111 -1063.86 TIMING: 226000 CPU: 5241.5, 0.0232641/step Wall: 5241.5, 0.0232642/step, 37.3131 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 226000 6365.6109 12188.6878 5073.4796 270.8024 -113601.5437 1477.6689 0.7401 0.0000 35362.7548 -52861.7990 309.8265 -88224.5539 -52671.7814 309.5249 -11943.9955 272.0718 455139.3044 13.6808 9.8606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 226000 WRITING COORDINATES TO DCD FILE AT STEP 226000 WRITING COORDINATES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART VELOCITIES SMD 226100 -10.7308 -11.2217 4.62022 0 0 -104.442 PRESSURE: 226100 -11677.8 -151.203 -107.395 -151.203 -12023.3 -118.713 -106.004 -116.836 -13009.2 GPRESSURE: 226100 535.065 75.1871 -179.084 -90.7819 371.136 -65.7401 27.4087 195.308 -1138.28 PRESSAVG: 226100 655.453 -68.9748 -75.9478 -68.9748 421.59 69.1363 -71.7502 68.1341 -1126.26 GPRESSAVG: 226100 668.447 -55.8772 -82.4672 -75.8969 424.252 70.4244 -79.9878 56.6853 -1133.16 ENERGY: 226100 6490.3325 12039.9384 5074.2104 249.9984 -113182.4432 1072.0379 0.8555 0.0000 35384.1170 -52870.9532 310.0136 -88255.0702 -52683.9412 310.3110 -12236.7739 -77.3583 454831.0334 -16.4066 -13.4875 SMD 226200 -10.8578 -11.6299 5.12486 0 0 -139.573 PRESSURE: 226200 -11270.4 -283.817 -322.937 -283.817 -11420.1 -485.479 -324.063 -480.451 -12884.1 GPRESSURE: 226200 780.865 -209.313 -242.626 -157.038 805.111 -359.45 -97.5017 -222.225 -1008.83 PRESSAVG: 226200 630.972 -3.58184 -99.981 -3.58184 479.907 -42.6617 -99.6864 -39.1662 -1119.32 GPRESSAVG: 226200 623.558 -7.56522 -92.9344 -3.77874 476.83 -41.1092 -106.011 -24.5092 -1111.5 ENERGY: 226200 6399.1562 12234.5984 5042.1595 256.0683 -113446.8540 1287.0850 1.2979 0.0000 35392.5462 -52833.9424 310.0875 -88226.4887 -52650.8337 310.1591 -11858.1992 192.3818 454689.8537 -2.8149 -3.7036 SMD 226300 -10.4786 -11.5576 5.50496 0 0 -166.052 PRESSURE: 226300 -11574.3 306.024 -142.976 306.024 -11801.8 -148.572 -144.59 -151.31 -13302 GPRESSURE: 226300 418.345 219.05 8.4226 186.052 790.003 -182.777 -69.8171 14.854 -1050.07 PRESSAVG: 226300 533.058 -58.8354 -170.6 -58.8354 570.786 1.57916 -173.258 4.31839 -1122.15 GPRESSAVG: 226300 536.835 -59.3631 -160.75 -55.016 569.051 1.37789 -177.603 -0.490418 -1123.69 ENERGY: 226300 6413.3012 12169.6630 5007.0934 238.6705 -113221.6641 1043.5237 1.2753 0.0000 35399.9889 -52948.1482 310.1527 -88348.1370 -52759.0290 310.6508 -12226.0331 52.7589 454776.7325 -6.1033 -5.9349 SMD 226400 -10.1079 -11.1217 5.325 0 0 -153.618 PRESSURE: 226400 -11533.5 130.487 -177.992 130.487 -12032.6 73.938 -179.991 70.3244 -13054.3 GPRESSURE: 226400 432.951 -1.44856 36.7274 -120.955 436.582 24.6121 -102.424 288.239 -910.921 PRESSAVG: 226400 582.141 -75.7847 -99.5252 -75.7847 489.131 47.0643 -102.509 43.2787 -1097.27 GPRESSAVG: 226400 578.572 -67.881 -118.514 -88.1728 491.444 50.1933 -94.0596 44.139 -1094.25 ENERGY: 226400 6381.3160 12235.1883 5041.5682 247.9500 -113064.8124 964.2133 0.6872 0.0000 35319.3269 -52874.5624 309.4460 -88193.8894 -52686.8792 309.6824 -12206.7910 -13.7960 454885.1529 -8.6660 -8.0794 SMD 226500 -9.94839 -10.8705 5.20299 0 0 -145.21 PRESSURE: 226500 -11783.2 -234.714 113.616 -234.714 -11279.6 29.8644 110.089 35.2951 -13205.2 GPRESSURE: 226500 444.822 -117.764 67.6269 -162.243 574.752 202.582 121.982 167.732 -1242.09 PRESSAVG: 226500 650.703 -91.177 -106.046 -91.177 443.894 -30.6867 -106.908 -31.103 -1101.89 GPRESSAVG: 226500 653.438 -100.341 -98.5449 -72.8345 442.161 -24.6945 -108.011 -23.2388 -1109.03 ENERGY: 226500 6271.8141 12269.5413 5016.6765 257.0406 -113111.1060 878.1297 0.6232 0.0000 35471.8141 -52945.4664 310.7820 -88417.2806 -52749.9517 309.4648 -12089.3278 -74.1734 454466.2382 -2.4307 -4.4783 SMD 226600 -10.0466 -11.2839 5.05927 0 0 -135.294 PRESSURE: 226600 -11326.6 -307.23 -277.597 -307.23 -12170.3 -167.009 -278.214 -164.337 -13485.4 GPRESSURE: 226600 845.358 -74.7764 -212.217 -204.712 258.035 -35.4093 -25.6252 -114.21 -1485.07 PRESSAVG: 226600 676.376 -98.6965 -64.0063 -98.6965 582.778 77.7908 -67.1376 83.7792 -1188.45 GPRESSAVG: 226600 691.835 -88.0035 -66.1776 -99.4478 579.404 72.2112 -63.2107 76.1414 -1188.06 ENERGY: 226600 6355.6188 12212.8352 4998.0309 255.2223 -113219.3860 952.1791 1.4368 0.0000 35427.6360 -53016.4271 310.3949 -88444.0631 -52828.3876 309.7242 -12327.4461 -127.2260 454740.8609 23.5681 27.7273 SMD 226700 -10.4057 -11.7231 4.74979 0 0 -113.861 PRESSURE: 226700 -11605.1 -165.157 -167.714 -165.157 -11455.9 -56.0976 -166.516 -54.1275 -12714.3 GPRESSURE: 226700 817.217 90.129 -14.1697 -84.1392 849.433 -35.7812 -138.672 93.4073 -666.171 PRESSAVG: 226700 549.465 -92.3865 -68.6114 -92.3865 471.99 29.5506 -68.4583 34.2283 -1020.58 GPRESSAVG: 226700 539.728 -113.416 -72.7541 -80.592 479.703 25.54 -76.7142 37.3403 -1011.05 ENERGY: 226700 6340.6667 12174.7115 4982.8674 243.9342 -113195.5156 1163.5163 1.5500 0.0000 35297.2551 -52991.0145 309.2526 -88288.2696 -52795.6552 309.7986 -11925.0806 333.4929 454479.7555 0.2929 2.7938 SMD 226800 -10.7192 -11.6095 4.64154 0 0 -106.41 PRESSURE: 226800 -11770.6 -429.265 -97.9684 -429.265 -11794.2 306.326 -98.132 311.153 -13197.4 GPRESSURE: 226800 579.469 -112.541 -131.104 -134.097 190.221 229.225 13.9242 219.081 -1314.1 PRESSAVG: 226800 519.01 -167.735 -99.899 -167.735 539.923 55.4223 -100.328 59.0598 -1041.62 GPRESSAVG: 226800 511.933 -152.13 -87.5008 -180.639 534.185 57.4622 -101.84 54.371 -1044.53 ENERGY: 226800 6328.8653 12151.8745 5056.8554 250.0910 -113068.4663 905.4079 0.6114 0.0000 35383.8805 -52990.8803 310.0116 -88374.7608 -52796.7552 309.4041 -12254.0795 -181.4706 455903.1439 5.7724 0.5277 SMD 226900 -10.6094 -11.6517 5.17089 0 0 -143.258 PRESSURE: 226900 -12033.9 112.421 -361.648 112.421 -12091.4 373.639 -355.37 379.064 -13508.3 GPRESSURE: 226900 766.21 283.68 -235.984 151.367 265.494 0.838172 -358.81 171.167 -1439.56 PRESSAVG: 226900 532.774 -37.952 -132.894 -37.952 586.426 28.8977 -129.837 33.5183 -1171.88 GPRESSAVG: 226900 540.358 -41.2982 -138.638 -31.5163 585.115 27.683 -115.766 36.7852 -1171.3 ENERGY: 226900 6488.2181 12208.3987 5056.7703 225.0893 -113717.8333 1342.6504 0.9564 0.0000 35368.5551 -53027.1950 309.8773 -88395.7501 -52839.8255 309.9336 -12544.5246 -135.9530 454533.7226 -17.5590 -15.2753 SMD 227000 -9.87463 -11.9245 5.35613 0 0 -156.198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 227000 -11474.4 -89.0377 -388.682 -89.0377 -11380.1 522.93 -375.903 515.862 -13035.2 GPRESSURE: 227000 880.182 -8.60893 -244.37 -14.4615 846.003 232.994 -174.566 151.644 -853.964 PRESSAVG: 227000 595.803 18.1112 -116.53 18.1112 518.933 117.129 -107.712 113.905 -1093.84 GPRESSAVG: 227000 594.501 21.7466 -117.57 3.9404 524.227 107.379 -110.781 121.961 -1096.79 TIMING: 227000 CPU: 5264.75, 0.0232575/step Wall: 5264.75, 0.0232575/step, 37.2959 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 227000 6496.1304 12155.8064 5041.0599 258.4180 -112922.9274 891.3046 1.2107 0.0000 35148.9837 -52930.0138 307.9535 -88078.9974 -52739.8217 309.8181 -11963.2097 290.7405 455318.3076 6.9646 7.3120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 227000 WRITING COORDINATES TO DCD FILE AT STEP 227000 WRITING COORDINATES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART VELOCITIES SMD 227100 -9.61592 -11.7008 5.51124 0 0 -167.045 PRESSURE: 227100 -11713.6 -142.079 -147.477 -142.079 -12095.8 241.373 -142.859 236.827 -13569.1 GPRESSURE: 227100 481.425 -101.092 -145.954 -143.082 27.5704 240.774 -147.547 -170.405 -1632.36 PRESSAVG: 227100 630.941 6.46019 18.7325 6.46019 437.309 124.502 29.5261 121.373 -1135.89 GPRESSAVG: 227100 620.641 10.1641 21.991 8.20103 434.806 129.844 25.2014 116.307 -1142.23 ENERGY: 227100 6509.6098 12128.7646 4995.7439 261.7856 -113138.8703 979.6254 0.5436 0.0000 35294.6255 -52968.1718 309.2296 -88262.7974 -52779.4181 309.1045 -12459.5254 -374.4536 455462.7384 -22.5474 -28.9278 SMD 227200 -9.86976 -11.6199 5.40451 0 0 -159.698 PRESSURE: 227200 -11221.2 -39.7336 86.5441 -39.7336 -11576 -131.818 86.4996 -131.814 -12915.8 GPRESSURE: 227200 1274.3 -81.0425 38.6052 -7.32888 1045.95 -95.5587 50.4154 18.7422 -719.581 PRESSAVG: 227200 701.59 -90.3856 -135.408 -90.3856 402.474 14.309 -132.129 10.4308 -1156.95 GPRESSAVG: 227200 707.874 -98.5938 -143.099 -93.6519 404.29 25.4449 -122.74 5.70426 -1154.12 ENERGY: 227200 6418.1452 12207.8537 4976.2170 272.6190 -113461.3160 1232.1987 0.0957 0.0000 35359.5780 -52994.6086 309.7986 -88354.1866 -52812.2720 309.0108 -11904.3404 533.5555 453856.8975 -17.6300 -13.9849 SMD 227300 -10.2131 -11.5321 5.23292 0 0 -147.846 PRESSURE: 227300 -11452.8 -318.782 561.89 -318.782 -11922.7 234.96 561.507 243.191 -12786.1 GPRESSURE: 227300 843.394 -111.591 249.47 15.7979 344.217 410.933 291.907 -32.6111 -925.512 PRESSAVG: 227300 677.927 -54.7217 3.39133 -54.7217 520.778 88.1075 1.41059 94.0967 -1162.18 GPRESSAVG: 227300 686.716 -49.7241 10.5131 -49.2958 522.099 84.3372 -10.0746 97.8776 -1167.79 ENERGY: 227300 6438.6271 12232.8094 4991.6897 251.5682 -113432.0477 1465.8090 0.9322 0.0000 35148.3203 -52902.2919 307.9477 -88050.6122 -52719.1434 310.3516 -12053.8738 87.3667 454610.9001 12.1761 13.6761 SMD 227400 -10.6305 -11.4301 5.13157 0 0 -140.874 PRESSURE: 227400 -11812.9 417.615 160.832 417.615 -11787 -0.960695 166.526 11.7864 -13285.1 GPRESSURE: 227400 453.811 332.691 -26.1621 363.255 470.637 22.9246 3.86729 119.413 -1317.35 PRESSAVG: 227400 540.769 -115.911 51.753 -115.911 558.082 12.1234 58.6998 18.8198 -1078.88 GPRESSAVG: 227400 536.828 -124.437 44.7994 -109.719 547.728 11.2695 60.2255 11.8543 -1073.72 ENERGY: 227400 6351.5751 12253.8222 4992.2249 243.0570 -113358.4528 1242.7961 0.5667 0.0000 35399.5948 -52874.8160 310.1492 -88274.4107 -52687.2373 309.2223 -12294.9811 -130.9676 455755.2405 6.6581 3.6135 SMD 227500 -11.0506 -11.2613 5.29559 0 0 -152.339 PRESSURE: 227500 -11633.8 155.791 -32.2904 155.791 -11513.8 -205.064 -39.0562 -192.735 -12190.9 GPRESSURE: 227500 852.563 -107.232 229.676 41.8795 1006.44 -5.4535 -40.1746 171.512 -94.4106 PRESSAVG: 227500 595.562 18.2577 -74.0805 18.2577 503.94 72.0533 -75.9045 85.9874 -1158.79 GPRESSAVG: 227500 595.96 11.3582 -65.1856 10.0201 507.608 70.9747 -75.005 93.9116 -1161.08 ENERGY: 227500 6414.6328 12160.6433 5016.4539 249.0604 -113383.3773 1420.2273 1.5387 0.0000 35186.7506 -52934.0704 308.2844 -88120.8210 -52750.3987 309.8691 -11779.4686 588.1976 455560.3076 -19.7620 -19.1707 SMD 227600 -11.1671 -11.5125 4.8028 0 0 -118.17 PRESSURE: 227600 -12038.7 254.283 -512.908 254.283 -12620.2 -258.885 -515.979 -257.091 -13382.2 GPRESSURE: 227600 77.1743 88.1941 -275.012 -14.8457 -98.1122 -157.593 -123.67 -184.877 -1490.2 PRESSAVG: 227600 524.593 28.4843 4.38955 28.4843 463.036 -53.8508 0.153096 -47.6251 -1041.19 GPRESSAVG: 227600 523.347 37.1699 6.87927 35.1343 475.906 -47.924 1.70912 -43.5339 -1046.9 ENERGY: 227600 6386.4711 12230.5787 5030.4642 258.7893 -113099.4385 1081.1725 0.4969 0.0000 35127.9287 -52983.5370 307.7691 -88111.4657 -52790.1744 308.4658 -12680.3575 -503.7136 456622.5379 -17.8542 -15.8810 SMD 227700 -10.6054 -11.616 4.85468 0 0 -121.844 PRESSURE: 227700 -11617.3 86.7054 -284.112 86.7054 -11384.1 -308.025 -283.34 -297.872 -13455.5 GPRESSURE: 227700 794.734 -27.803 -136.083 -79.9829 957.964 17.2609 -79.5373 78.9033 -1042.41 PRESSAVG: 227700 696.621 17.8046 -25.7068 17.8046 580.253 -77.5556 -27.7062 -74.2049 -1154.52 GPRESSAVG: 227700 691.031 18.6846 -34.3399 17.6495 565.1 -83.5948 -25.8933 -75.066 -1146.38 ENERGY: 227700 6430.3559 12182.8872 4985.7235 257.2463 -113715.4647 1351.8646 1.1906 0.0000 35503.4549 -53002.7416 311.0592 -88506.1965 -52811.3822 309.7181 -12152.3180 236.7625 454617.5652 40.7838 36.5820 SMD 227800 -10.216 -11.4282 5.12838 0 0 -140.93 PRESSURE: 227800 -11785.3 485.708 -315.304 485.708 -11683.2 -331.724 -314.528 -312.479 -13112 GPRESSURE: 227800 938.087 196.694 -92.3982 185.933 800.353 -153.025 -207.088 -98.0048 -962.265 PRESSAVG: 227800 608.043 57.0771 -52.4618 57.0771 597.528 -79.1059 -51.28 -66.0099 -1163.94 GPRESSAVG: 227800 613.7 65.1788 -45.6283 49.8153 588.843 -86.5725 -55.5499 -60.4489 -1157.59 ENERGY: 227800 6378.5319 12318.5164 5072.1369 239.0856 -113687.2010 1498.7465 0.8302 0.0000 35276.8823 -52902.4712 309.0741 -88179.3536 -52719.7912 309.8550 -12193.4947 258.7249 454599.5477 13.8775 14.9845 SMD 227900 -9.97625 -11.1423 5.54897 0 0 -170.222 PRESSURE: 227900 -11554.4 161.804 70.4392 161.804 -11140.4 103.091 72.9974 108.506 -12716.4 GPRESSURE: 227900 549.899 38.8893 199.386 -34.5315 908.174 99.4032 94.9496 104.561 -813.605 PRESSAVG: 227900 528.568 -8.36108 57.1517 -8.36108 621.6 -103.35 58.1662 -91.2904 -1117.34 GPRESSAVG: 227900 521.979 -15.3603 57.3583 -5.37298 632.441 -95.0037 50.1582 -95.2126 -1123.05 ENERGY: 227900 6370.0943 12302.6053 5021.8973 255.5380 -113470.5766 1286.9293 0.3990 0.0000 35217.6375 -53015.4760 308.5550 -88233.1135 -52831.0537 309.9167 -11803.7278 214.8225 455250.1588 10.9419 10.4572 SMD 228000 -10.1336 -10.5935 5.44621 0 0 -163.151 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 228000 -11806.8 -243.037 184.86 -243.037 -11086.7 -159.288 179.941 -154.382 -13152.6 GPRESSURE: 228000 755.545 -68.5828 150.059 -117.496 1077.82 -280.73 171.503 -156.652 -922.007 PRESSAVG: 228000 508.732 -25.4593 75.6575 -25.4593 614.463 -87.516 73.7798 -83.2922 -1159.13 GPRESSAVG: 228000 511.581 -30.5276 63.506 -20.8898 614.951 -80.3941 95.6234 -91.2379 -1156.96 TIMING: 228000 CPU: 5287.94, 0.0231838/step Wall: 5287.94, 0.0231838/step, 37.1714 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 228000 6376.3022 12320.0965 5056.1668 241.3069 -113635.2359 1336.8960 1.4733 0.0000 35282.8843 -53020.1099 309.1267 -88302.9942 -52833.9819 309.7701 -12015.3683 303.7844 454201.4055 -11.9773 -10.1439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 228000 WRITING COORDINATES TO DCD FILE AT STEP 228000 WRITING COORDINATES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART VELOCITIES SMD 228100 -10.0542 -10.8763 5.92663 0 0 -196.6 PRESSURE: 228100 -12230.6 321.417 -41.5962 321.417 -12101.5 -52.1338 -34.4942 -42.6123 -13611 GPRESSURE: 228100 -12.7662 110.933 178.575 107.561 226.912 -283.114 199.843 -133.372 -1209.9 PRESSAVG: 228100 573.864 -23.9447 74.9072 -23.9447 497.481 -164.757 77.2689 -156.55 -1076.27 GPRESSAVG: 228100 579.614 -14.6067 87.8975 -27.8819 501.876 -179.313 59.6672 -152.059 -1076.93 ENERGY: 228100 6521.8032 12289.0385 5100.4678 259.2847 -113484.2617 1137.0732 1.4199 0.0000 35148.1866 -53026.9878 307.9466 -88175.1744 -52842.7608 308.9195 -12647.6928 -331.9187 455712.7494 -1.6429 1.5194 SMD 228200 -9.751 -11.1394 6.03421 0 0 -204.144 PRESSURE: 228200 -11388.8 248.034 69.2854 248.034 -11406.3 -22.2124 65.0241 -16.301 -12985.2 GPRESSURE: 228200 720.324 256.183 218.349 194.42 539.525 -118.226 133.094 -42.9758 -835.674 PRESSAVG: 228200 537.426 53.0951 92.58 53.0951 491.703 -87.7504 92.9171 -79.9592 -1028.14 GPRESSAVG: 228200 535.951 46.0949 93.7193 51.7596 488.98 -81.057 101.528 -85.6735 -1028.53 ENERGY: 228200 6483.0214 12126.3741 5029.0358 262.7121 -113503.6943 1344.5243 0.9426 0.0000 35255.3987 -53001.6854 308.8859 -88257.0841 -52820.4801 308.9067 -11926.7346 141.3917 455831.2223 0.3312 -1.1982 LDB: ============= START OF LOAD BALANCING ============== 5336.98 LDB: ============== END OF LOAD BALANCING =============== 5336.98 SMD 228300 -10.0948 -10.9202 5.66412 0 0 -178.5 PRESSURE: 228300 -11839.2 322.373 -302.422 322.373 -11899.6 -76.4291 -307.22 -60.6907 -13495 GPRESSURE: 228300 415.66 60.3709 -93.1548 226.611 183.964 -17.9157 59.1844 20.3827 -1244.84 PRESSAVG: 228300 542.475 33.367 16.9321 33.367 501.409 -135.289 12.5729 -125.795 -1003.14 GPRESSAVG: 228300 546.685 34.1668 22.5117 34.5363 500.85 -130.944 1.80981 -118.701 -1003.9 ENERGY: 228300 6491.3331 12222.6785 5056.4417 251.5419 -113607.6460 1321.9343 2.8152 0.0000 35286.2034 -52974.6980 309.1558 -88260.9014 -52791.9563 308.9733 -12411.2617 -215.0703 455178.4791 13.5800 14.5467 LDB: ============= START OF LOAD BALANCING ============== 5339.3 LDB: TIME 5339.3 LOAD: AVG 1.53082 MAX 1.57928 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25099 LDB: TIME 5339.3 LOAD: AVG 1.53082 MAX 1.57928 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25099 LDB: ============== END OF LOAD BALANCING =============== 5339.3 SMD 228400 -10.5211 -11.3201 4.90907 0 0 -126.109 PRESSURE: 228400 -11764 471.266 -355.37 471.266 -11861.1 -38.2385 -363.061 -13.7879 -13323.9 GPRESSURE: 228400 603.46 299.856 -238.633 287.127 555.183 -37.4247 -120.177 98.1065 -1188.09 PRESSAVG: 228400 564.891 -34.12 2.20388 -34.12 400.041 30.3088 -2.01567 52.8858 -968.089 GPRESSAVG: 228400 561.378 -39.5292 -13.5917 -29.3531 407.538 34.5489 -1.77459 44.8707 -969.906 ENERGY: 228400 6421.8463 12217.8645 5077.2513 239.0772 -113222.6554 1089.8618 4.0213 0.0000 35242.5913 -52930.1417 308.7737 -88172.7330 -52744.7968 309.6574 -12316.3358 -9.8164 456205.1286 -1.0520 -0.3297 SMD 228500 -10.6913 -11.4747 4.74844 0 0 -115.019 PRESSURE: 228500 -11066.7 135.245 -606.122 135.245 -11794.8 -151.048 -615.946 -119.52 -13016.1 GPRESSURE: 228500 1105.82 -111.913 -300.442 31.7134 657.325 90.5293 -332.76 4.20829 -877.785 PRESSAVG: 228500 664.723 -12.7493 -175.633 -12.7493 395.516 37.2396 -183.256 66.1078 -855.535 GPRESSAVG: 228500 663.896 -4.16366 -170.813 -10.0825 388.827 28.0128 -178.578 73.609 -856.564 ENERGY: 228500 6479.8325 12380.9341 5036.8675 258.8907 -113355.9322 1340.7608 5.8989 0.0000 34968.2900 -52884.4576 306.3704 -87852.7477 -52711.0663 309.0944 -11959.2147 295.1190 455421.2063 68.2350 65.3866 SMD 228600 -10.7962 -11.2685 5.07391 0 0 -137.701 PRESSURE: 228600 -11893.4 88.5254 -254.129 88.5254 -11324.7 -395.367 -263.384 -364.336 -13156.7 GPRESSURE: 228600 524.149 -51.4757 10.8958 -5.67867 688.306 -359.079 -115.932 -302.491 -1166.09 PRESSAVG: 228600 627.575 -29.2873 -117.348 -29.2873 502.572 22.1969 -124.837 52.3413 -1110.76 GPRESSAVG: 228600 623.533 -36.8216 -111.322 -34.8235 497.533 19.931 -125.737 45.4635 -1097.34 ENERGY: 228600 6426.1953 12255.4590 5064.6357 257.7592 -113149.1579 1186.3479 3.1875 0.0000 34958.4115 -52997.1618 306.2839 -87955.5733 -52816.5255 308.3644 -12124.9313 15.4565 455989.3275 6.4610 7.9075 SMD 228700 -10.3508 -11.905 5.45356 0 0 -164.149 PRESSURE: 228700 -11264.1 -9.8708 -168.606 -9.8708 -11680.2 -310.434 -171.391 -284.522 -12653.6 GPRESSURE: 228700 1114.95 -61.9208 158.847 23.2536 538.657 -266.645 -181.415 -114.996 -496.498 PRESSAVG: 228700 721.994 4.05209 -16.9844 4.05209 350.552 -47.697 -23.7418 -16.6808 -1139.23 GPRESSAVG: 228700 728.317 13.7851 -20.0741 -0.0595398 353.224 -42.6 -26.0669 -18.3791 -1150.72 ENERGY: 228700 6380.9160 12226.3826 5077.7694 243.0709 -113444.3920 1403.3589 2.5893 0.0000 35083.9157 -53026.3893 307.3834 -88110.3050 -52842.5280 307.6843 -11865.9575 385.7042 455365.4920 -22.2286 -23.0589 SMD 228800 -10.2365 -12.0746 5.33823 0 0 -156.205 PRESSURE: 228800 -11686.8 -225.828 -0.620694 -225.828 -12223.5 -181.892 -11.5175 -153.088 -13939.9 GPRESSURE: 228800 659.674 -374.932 -22.0135 -161.515 206.712 -291.599 60.7488 -172.717 -1591.26 PRESSAVG: 228800 740.707 -151.649 -42.0858 -151.649 366.906 -174.111 -47.8475 -146.623 -1154.03 GPRESSAVG: 228800 742.093 -147.857 -46.9809 -148.727 369.588 -172.927 -39.4816 -145.957 -1154.91 ENERGY: 228800 6392.9686 12245.2351 5042.2667 246.0280 -113474.8260 1228.5252 4.3320 0.0000 35228.2221 -53087.2483 308.6478 -88315.4704 -52903.2044 308.7081 -12616.7377 -241.6254 454378.3147 -15.4741 -14.4108 SMD 228900 -10.6868 -11.6629 5.08023 0 0 -138.349 PRESSURE: 228900 -11153.1 -297.402 19.7906 -297.402 -11919.6 202.875 16.2156 220.163 -12712.9 GPRESSURE: 228900 781.347 -221.289 -101.783 -225.175 384.134 72.5877 -4.39516 119.583 -918.778 PRESSAVG: 228900 631.172 -124.972 -27.0175 -124.972 468.513 -54.1195 -34.8728 -31.5672 -1103.31 GPRESSAVG: 228900 627.917 -128.437 -27.4246 -114.636 470.056 -63.6401 -40.7056 -23.5397 -1100.56 ENERGY: 228900 6358.2543 12325.0378 5048.0457 251.4906 -113340.7661 1200.6814 1.9545 0.0000 35080.5366 -53074.7651 307.3538 -88155.3017 -52886.8925 309.2479 -11928.5234 82.2345 456200.8571 -1.2069 -0.8611 SMD 229000 -10.6177 -11.2605 5.16993 0 0 -144.651 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 229000 -11173.4 -100.908 -286.703 -100.908 -11260.2 2.78502 -290.24 14.8491 -12450.5 GPRESSURE: 229000 1018.97 -117.354 -141.966 25.4154 1071.35 28.1248 -146.684 -48.0334 -681.071 PRESSAVG: 229000 673.383 -79.511 -40.9708 -79.511 507.148 107.707 -42.8256 124.085 -1195.04 GPRESSAVG: 229000 671.953 -90.3139 -37.0345 -78.7228 502.503 119.641 -44.8033 110.625 -1188.62 TIMING: 229000 CPU: 5311.08, 0.0231428/step Wall: 5311.08, 0.0231428/step, 37.0992 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 229000 6296.2466 12175.7459 5023.4986 263.0739 -113677.5175 1495.9495 2.8141 0.0000 35416.6097 -53003.5792 310.2983 -88420.1889 -52816.9974 308.5717 -11628.0014 469.7499 455811.5865 -4.8354 -4.7214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 229000 WRITING COORDINATES TO DCD FILE AT STEP 229000 WRITING COORDINATES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART VELOCITIES SMD 229100 -10.7723 -11.1518 5.23769 0 0 -149.428 PRESSURE: 229100 -11664.2 23.6896 -72.748 23.6896 -11570 -162.858 -68.7462 -154.512 -12991.4 GPRESSURE: 229100 763.935 57.6038 90.0091 -22.1024 682.847 -202.31 -229.869 -117.128 -787.729 PRESSAVG: 229100 611.794 2.79606 -0.394009 2.79606 518.563 -12.5064 -0.120764 -2.81375 -1205.43 GPRESSAVG: 229100 621.31 6.01283 -1.56841 -3.9418 520.31 -17.0938 4.72499 21.238 -1204.64 ENERGY: 229100 6403.4986 12204.4599 5034.9839 227.8293 -113376.4806 1215.0719 2.9673 0.0000 35175.8826 -53111.7870 308.1892 -88287.6696 -52928.4732 309.2161 -12075.1856 219.6844 455464.2870 -25.0233 -21.0080 SMD 229200 -10.3649 -11.3442 5.41215 0 0 -161.618 PRESSURE: 229200 -11990.9 -101.332 -70.3804 -101.332 -12191.8 -90.9564 -77.1129 -87.2448 -13509.2 GPRESSURE: 229200 464.881 -28.8418 -19.8575 -129.758 252.212 -27.6875 -42.706 17.2945 -1111.34 PRESSAVG: 229200 616.43 -77.509 -4.85406 -77.509 516.305 59.6302 -4.38403 64.2247 -1140.6 GPRESSAVG: 229200 609.368 -81.3749 -11.1485 -82.2781 517.197 59.0659 -6.87221 52.3315 -1141.29 ENERGY: 229200 6411.5902 12180.5156 5057.6172 238.8039 -113284.5442 1223.5561 2.7890 0.0000 35079.1809 -53090.4913 307.3420 -88169.6722 -52901.8901 308.1047 -12563.9449 -131.4152 456129.9753 -2.6217 -4.9099 SMD 229300 -10.3337 -11.8838 4.96745 0 0 -130.791 PRESSURE: 229300 -11703.8 50.0317 -112.464 50.0317 -11877.9 61.1305 -120.501 67.5997 -13415 GPRESSURE: 229300 631.269 -64.0707 -111.876 37.9427 656.933 80.5375 -56.143 67.209 -999.574 PRESSAVG: 229300 627.112 -94.3747 24.5867 -94.3747 594.732 2.5416 19.2721 8.78454 -1184.53 GPRESSAVG: 229300 623.096 -83.5947 36.3364 -99.3272 589.942 0.490558 8.59872 20.5778 -1187.95 ENERGY: 229300 6469.9236 12316.2145 5079.9377 241.9602 -113359.9072 1208.8976 2.4323 0.0000 34969.7913 -53070.7501 306.3836 -88040.5414 -52888.8547 308.1637 -12332.2606 96.2094 455333.0357 12.4395 8.3629 SMD 229400 -10.3583 -11.5612 4.58651 0 0 -104.393 PRESSURE: 229400 -11508 -287.31 -154.672 -287.31 -11577.3 -95.5595 -159.889 -85.0188 -13314 GPRESSURE: 229400 629.026 -213.204 53.6152 -78.6093 868.698 -70.8474 -191.979 -7.23688 -1158.09 PRESSAVG: 229400 542.373 -133.219 47.7279 -133.219 573.621 -101.057 40.7492 -94.1045 -1172.66 GPRESSAVG: 229400 540.259 -135.551 44.7709 -123.494 572.653 -96.3075 60.4525 -112.014 -1173.24 ENERGY: 229400 6411.0272 12146.8836 5040.5836 257.3413 -113215.5338 1110.4027 3.0160 0.0000 35115.4886 -53130.7906 307.6601 -88246.2792 -52949.3468 308.2537 -12133.0850 113.2121 455333.4995 -18.8886 -20.1106 SMD 229500 -10.5271 -10.9633 4.76203 0 0 -116.657 PRESSURE: 229500 -11230.1 -160.873 -66.1225 -160.873 -11252.3 114.068 -73.1659 115.891 -13342 GPRESSURE: 229500 512.53 -176.499 -37.9931 -167.722 606.059 117.881 -107.36 11.9725 -1473.15 PRESSAVG: 229500 660.017 -128.202 -145.002 -128.202 511.815 -51.5267 -153.006 -45.8867 -1125.36 GPRESSAVG: 229500 660.715 -129.02 -149.225 -126.766 508.631 -50.4201 -166.235 -46.7986 -1130.17 ENERGY: 229500 6381.8284 12342.0931 5053.5652 246.5977 -113175.4309 971.8582 2.5876 0.0000 35032.6436 -53144.2570 306.9342 -88176.9007 -52962.5322 308.6763 -11941.4480 -118.1875 455383.2404 15.4898 13.0586 SMD 229600 -10.3405 -11.3298 4.96714 0 0 -130.977 PRESSURE: 229600 -11262.3 -61.3699 -45.8477 -61.3699 -11562.3 -30.109 -50.9583 -22.8518 -13583.7 GPRESSURE: 229600 878.593 -128.427 -13.2389 -100.748 420.007 -72.3135 124.201 71.7201 -1388.57 PRESSAVG: 229600 681.099 -162.776 68.3305 -162.776 429.697 -90.0396 58.2065 -83.2812 -1167.43 GPRESSAVG: 229600 685.5 -176.129 72.7845 -165.727 439.553 -94.4746 67.3819 -78.3056 -1158.71 ENERGY: 229600 6373.8445 12223.1870 5063.2124 249.5549 -113395.8588 1091.3793 2.4540 0.0000 35207.1281 -53185.0985 308.4630 -88392.2267 -53000.9490 309.0106 -12136.0803 -29.9889 454781.0350 -18.8771 -11.2193 SMD 229700 -10.4185 -11.2246 4.79117 0 0 -118.821 PRESSURE: 229700 -11424.9 89.5964 51.863 89.5964 -11623.6 -319.597 43.4808 -314.213 -12557.5 GPRESSURE: 229700 1135.88 -33.8054 -47.6951 11.4357 836.107 -253.214 15.2749 -326.682 -618.733 PRESSAVG: 229700 790.83 -91.393 73.9319 -91.393 350.319 -176.211 68.9836 -169.463 -1138.08 GPRESSAVG: 229700 795.482 -75.6103 71.1665 -96.1411 361.107 -172.372 58.3957 -160.692 -1139.97 ENERGY: 229700 6435.1871 12195.8596 5072.4327 238.2938 -113640.2407 1387.9975 1.6356 0.0000 35126.8986 -53181.9357 307.7600 -88308.8344 -52996.7183 308.1524 -11868.6632 451.0846 453988.2549 1.0226 5.5389 SMD 229800 -10.4431 -11.0753 5.25217 0 0 -150.92 PRESSURE: 229800 -11741 -192.621 203.923 -192.621 -12834.7 148.258 203.59 153.152 -13946.3 GPRESSURE: 229800 542.606 -284.505 158.801 -195.864 -193.409 -59.7124 62.1131 -69.8599 -1578.69 PRESSAVG: 229800 727.591 -192.814 31.1524 -192.814 401.489 -191.817 25.8859 -186.749 -1098.48 GPRESSAVG: 229800 718.218 -199.996 21.3097 -184.69 387.544 -189.951 30.0218 -191.475 -1093.47 ENERGY: 229800 6474.3970 12278.9328 5069.8567 242.1020 -113211.6552 967.8127 1.4270 0.0000 35049.1059 -53128.0212 307.0785 -88177.1270 -52945.0641 308.8383 -12840.6659 -409.8323 456059.4433 10.1994 4.0988 SMD 229900 -10.1277 -11.0864 5.07134 0 0 -138.426 PRESSURE: 229900 -11879.7 -42.7343 -50.7572 -42.7343 -12012.5 146.974 -46.3384 146.298 -13580.7 GPRESSURE: 229900 428.866 -111.95 -122.005 -131.368 564.909 50.7208 16.2831 117.059 -1162.97 PRESSAVG: 229900 827.228 -106.416 51.6394 -106.416 454.167 -37.4358 52.2964 -32.7913 -1249.83 GPRESSAVG: 229900 827.802 -103.833 61.3101 -106.274 452.113 -31.7583 45.6591 -30.7249 -1245.08 ENERGY: 229900 6430.3788 12162.1923 5037.4233 241.1333 -113311.1552 1013.9358 1.4340 0.0000 35190.2988 -53234.3588 308.3155 -88424.6576 -53043.4087 308.8798 -12490.9610 -56.3998 455494.2535 10.5214 11.6106 SMDTITLE: TS CURRENT_POSITION FORCE SMD 230000 -10.2921 -11.2342 4.90339 0 0 -126.827 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 230000 -11537.1 -186.911 245.702 -186.911 -11648.1 -40.8484 245.008 -45.5755 -13085.8 GPRESSURE: 230000 1003.05 -12.1104 63.4642 -76.4375 462.506 128.107 57.5122 -30.2413 -1054.69 PRESSAVG: 230000 726.103 -61.5072 154.696 -61.5072 465.91 -50.9411 155.919 -54.4504 -1134.11 GPRESSAVG: 230000 726.616 -59.3955 159.913 -72.7888 467.52 -53.2116 158.999 -62.2322 -1141.93 TIMING: 230000 CPU: 5334.27, 0.0231912/step Wall: 5334.27, 0.0231912/step, 37.1703 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230000 6356.6370 12127.7872 5053.5899 229.9734 -113361.4589 1103.0675 1.2817 0.0000 35167.1899 -53321.9322 308.1130 -88489.1221 -53132.1842 307.7464 -12090.3094 136.9535 455468.6323 19.2997 17.4021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES SMD 230100 -10.681 -11.4313 5.13176 0 0 -142.762 PRESSURE: 230100 -11908.9 -282.072 338.886 -282.072 -12291.4 -312.054 323.715 -304.482 -13518.8 GPRESSURE: 230100 362.807 -205.951 257.925 -196.582 156.469 -73.2274 181.434 36.6328 -1432.06 PRESSAVG: 230100 570.012 -150.707 149.754 -150.707 503.523 -105.758 142.999 -106.905 -1093.71 GPRESSAVG: 230100 571.5 -153.866 140.091 -148.728 507.142 -111.572 146.568 -112.041 -1102.21 ENERGY: 230100 6360.8088 12328.1375 5060.5341 239.8414 -113547.6302 1286.2788 1.9232 0.0000 34912.3826 -53357.7237 305.8806 -88270.1063 -53172.4849 307.7555 -12573.0102 -304.2610 455765.4001 -6.7253 -7.8566 SMD 230200 -10.7933 -11.9633 5.02516 0 0 -135.426 PRESSURE: 230200 -11147 -95.5564 -111.799 -95.5564 -11485.9 -376.478 -127.275 -366.257 -13232.6 GPRESSURE: 230200 778.118 -138.644 -49.8879 -250.328 589.681 -100.429 -155.015 -161.759 -929.959 PRESSAVG: 230200 686.867 -139.165 84.6254 -139.165 459.307 -169.629 68.9001 -161.371 -1153.21 GPRESSAVG: 230200 679.828 -142.678 79.2614 -136.92 460.792 -168.857 71.6285 -160.596 -1149.64 ENERGY: 230200 6341.9118 12156.3950 5023.2993 236.8810 -113267.5069 1078.6807 1.8777 0.0000 35097.8097 -53330.6517 307.5052 -88428.4614 -53143.6079 308.5384 -11955.1643 145.9468 455781.0200 -2.3450 -3.0071 SMD 230300 -10.5765 -12.1973 4.98486 0 0 -132.695 PRESSURE: 230300 -11209.5 205.809 -158.549 205.809 -11376.8 -102.686 -172.897 -106.209 -12844.2 GPRESSURE: 230300 986.313 -45.2962 -151.643 47.5359 689.89 -31.5103 50.9228 69.67 -504.733 PRESSAVG: 230300 690.892 -88.668 130.344 -88.668 378.937 -189.076 114.097 -183.339 -1054.08 GPRESSAVG: 230300 696.038 -88.2232 138.048 -79.9942 375.088 -185.472 117.565 -170.547 -1051.57 ENERGY: 230300 6299.8500 12028.4863 5001.5140 244.2513 -113390.4491 1234.6536 2.5098 0.0000 35358.7975 -53220.3865 309.7918 -88579.1840 -53035.9550 308.3978 -11810.1556 390.4900 454598.8419 5.2486 6.5169 SMD 230400 -10.152 -11.7507 5.03132 0 0 -135.993 PRESSURE: 230400 -11095.3 78.2264 -0.510172 78.2264 -11468.8 254.897 -12.6487 254.771 -12643.1 GPRESSURE: 230400 1203.24 -28.498 164.187 -157.184 694.148 127.16 26.9521 4.4115 -678.774 PRESSAVG: 230400 706.76 -45.5968 -4.52615 -45.5968 401.326 -147.364 -17.5704 -150.371 -1199.11 GPRESSAVG: 230400 708.293 -49.6767 -12.7859 -51.8295 396.959 -145.978 -29.0874 -163.181 -1195.83 ENERGY: 230400 6279.4541 12262.9858 5078.7422 252.3445 -113162.4686 1037.0805 2.3883 0.0000 34983.4522 -53266.0212 306.5033 -88249.4734 -53077.9537 307.8123 -11735.7370 406.2055 454726.8253 -30.3405 -30.1940 SMD 230500 -10.6901 -12.0766 5.58673 0 0 -174.651 PRESSURE: 230500 -11487.6 207.251 -235.045 207.251 -11767 -549.184 -244.023 -543.065 -12937.3 GPRESSURE: 230500 635.992 76.5332 36.2111 83.6859 590.992 -357.802 -121.85 -353.553 -1060.7 PRESSAVG: 230500 723.816 -52.9915 88.8853 -52.9915 511.428 -134.279 80.2561 -132.783 -1193.26 GPRESSAVG: 230500 719.919 -41.1084 90.4681 -65.7607 515.322 -130.88 82.0626 -139.583 -1194.62 ENERGY: 230500 6333.2421 12093.2680 5035.6440 241.7125 -113351.9925 1031.0630 3.0395 0.0000 35374.6940 -53239.3296 309.9311 -88614.0235 -53052.2381 308.2619 -12063.9629 55.4291 454248.3758 13.9942 13.5403 SMD 230600 -10.7041 -11.935 5.52595 0 0 -170.498 PRESSURE: 230600 -11203.9 -143.39 -33.7382 -143.39 -11880.9 -303.325 -36.876 -299.583 -13436.8 GPRESSURE: 230600 732.673 -53.2463 62.6692 -39.4277 485.779 -218.009 -71.794 -148.026 -1067.01 PRESSAVG: 230600 785.454 -6.1747 105.283 -6.1747 451.163 -187.964 101.923 -183.39 -1216.15 GPRESSAVG: 230600 788.714 -16.1042 116.281 4.7051 451.066 -184.521 97.0478 -174.382 -1220.43 ENERGY: 230600 6328.7759 12072.1411 5091.0860 243.0575 -113537.5101 1329.5571 1.9066 0.0000 35197.2502 -53273.7357 308.3764 -88470.9859 -53083.9838 308.7226 -12173.8874 50.4817 455042.8583 6.8218 6.4496 SMD 230700 -10.4582 -11.6338 4.51487 0 0 -100.319 PRESSURE: 230700 -11250.5 -385.944 38.9099 -385.944 -11919 -482.143 38.3037 -475.797 -13495.1 GPRESSURE: 230700 766.212 -312.588 -119.115 -127.59 594.661 -411.382 -39.3244 -227.272 -1169.82 PRESSAVG: 230700 902.057 -91.3423 32.0927 -91.3423 541.955 -220.938 29.4326 -213.458 -1350.55 GPRESSAVG: 230700 898.681 -90.0789 15.8555 -83.3361 547.36 -231.71 38.3873 -209.06 -1346.5 ENERGY: 230700 6385.1545 12188.5451 5052.6212 230.3431 -113349.9146 1227.6210 1.4706 0.0000 35072.0937 -53192.0654 307.2799 -88264.1591 -53002.1202 308.4032 -12221.5061 63.6836 456331.7820 31.1530 33.1815 SMD 230800 -10.2871 -11.8533 4.42643 0 0 -94.2435 PRESSURE: 230800 -11753.8 -558.536 -37.657 -558.536 -12172.6 -343.574 -38.7659 -340.916 -13579.7 GPRESSURE: 230800 413.684 -208.457 -43.8109 -244.617 189.223 -166.434 -86.883 -159.927 -1465.08 PRESSAVG: 230800 766.595 -32.0831 -108.733 -32.0831 454.786 -177.076 -109.313 -172.769 -1253.31 GPRESSAVG: 230800 769.455 -23.3595 -88.5361 -39.3192 449.2 -180.221 -111.564 -167.389 -1254.38 ENERGY: 230800 6450.0746 12270.6271 4998.4124 251.2500 -113199.4564 1012.6582 2.8910 0.0000 35026.4393 -53187.1038 306.8799 -88213.5431 -53003.7828 308.5088 -12502.0292 -287.3909 456698.6166 -10.6423 -11.9079 SMD 230900 -10.3763 -11.5616 4.75049 0 0 -116.828 PRESSURE: 230900 -11483.1 65.6078 -383.078 65.6078 -11778.1 -273.947 -383.374 -270.23 -13103.9 GPRESSURE: 230900 815.441 235.306 -214.093 210.436 823.84 -129.981 -356.946 -194.926 -797.387 PRESSAVG: 230900 699.896 -69.1108 14.3267 -69.1108 445.859 -232.229 12.8504 -228.336 -1164.76 GPRESSAVG: 230900 699.388 -78.2979 4.73985 -73.7638 447.602 -227.422 14.9448 -229.882 -1164.12 ENERGY: 230900 6389.0654 12231.9798 5055.9802 248.1703 -113674.9729 1383.7179 1.9516 0.0000 35094.0069 -53270.1008 307.4719 -88364.1078 -53083.2173 308.3666 -12121.6942 280.6314 456056.8755 -6.3352 -5.7107 SMD 231000 -10.0993 -11.3939 5.01919 0 0 -135.566 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 231000 -11843.9 -444.618 -991.476 -444.618 -12559.7 -15.9854 -993.713 -8.5098 -13789 GPRESSURE: 231000 437.805 -271.59 -594.64 -238.125 22.3957 -53.17 -512.853 24.4055 -1694 PRESSAVG: 231000 848.135 -102.498 11.1893 -102.498 455.377 -143.955 7.32664 -137.701 -1223.72 GPRESSAVG: 231000 854.498 -104.201 17.6729 -98.412 446.362 -150.808 7.14239 -141.843 -1226.32 TIMING: 231000 CPU: 5357.49, 0.0232178/step Wall: 5357.49, 0.0232178/step, 37.2065 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 231000 6420.4979 12193.5705 5020.8726 230.4607 -113213.5588 1024.0173 1.1368 0.0000 35118.0824 -53204.9205 307.6828 -88323.0029 -53019.4390 308.3600 -12730.8615 -411.2668 456800.0338 26.5975 24.8460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 231000 WRITING COORDINATES TO DCD FILE AT STEP 231000 WRITING COORDINATES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART VELOCITIES SMD 231100 -9.86344 -11.3006 5.1523 0 0 -144.884 PRESSURE: 231100 -11193.4 -127.176 -251.092 -127.176 -11623.3 254.819 -254.141 258.149 -13438.1 GPRESSURE: 231100 887.559 -71.7848 -35.7569 -1.22065 786.677 282.879 -105.566 152.993 -892.534 PRESSAVG: 231100 818.944 -116.745 -47.097 -116.745 367.55 -120.764 -48.1788 -115.699 -1192.52 GPRESSAVG: 231100 808.137 -115.413 -50.7309 -101.754 372.461 -119.512 -49.8416 -122.945 -1195.45 ENERGY: 231100 6361.8241 12230.4973 5009.6811 266.5625 -113848.0496 1371.3770 0.4906 0.0000 35347.8261 -53259.7910 309.6957 -88607.6171 -53068.4960 309.3325 -12084.9564 260.5674 454759.3517 -2.0075 -4.9513 SMD 231200 -10.338 -11.4745 4.86165 0 0 -124.76 PRESSURE: 231200 -11523.1 -180.303 -117.574 -180.303 -11573.5 205.869 -124.087 203.257 -13928.2 GPRESSURE: 231200 650.901 -334.656 -282.476 -276.181 552.014 115.75 -110.426 95.7399 -1314.22 PRESSAVG: 231200 785.374 -162.544 10.2295 -162.544 421.463 -58.1043 4.19021 -59.8292 -1176.94 GPRESSAVG: 231200 793.022 -163.183 3.26128 -186.737 414.936 -65.4869 7.12337 -55.9164 -1167.3 ENERGY: 231200 6353.7384 12156.4827 5075.3944 254.4419 -113636.8777 1282.7279 1.0772 0.0000 35198.1867 -53314.8284 308.3846 -88513.0151 -53128.3716 309.5506 -12341.6083 -37.0998 454930.7934 9.9643 13.5520 SMD 231300 -10.8006 -12.0653 4.83108 0 0 -122.705 PRESSURE: 231300 -11633.3 -7.51023 -5.11912 -7.51022 -11671.3 -295.787 -19.0138 -297.113 -12989.3 GPRESSURE: 231300 664.198 -60.3824 -34.2741 210.079 551.318 -193.141 97.2287 -163.233 -1117.35 PRESSAVG: 231300 700.301 -108.946 27.5878 -108.946 424.435 -147.987 15.2178 -151.386 -1159.34 GPRESSAVG: 231300 706.065 -104.816 27.2033 -100.65 426.435 -135.745 14.2438 -144.587 -1169.95 ENERGY: 231300 6476.4021 12153.5277 5021.9541 237.1532 -113575.7175 1245.4130 1.5605 0.0000 35086.8728 -53352.8341 307.4094 -88439.7069 -53175.9910 308.1347 -12097.9640 32.7228 455916.5562 -11.5339 -12.4831 SMD 231400 -11.021 -11.9856 4.84949 0 0 -124.054 PRESSURE: 231400 -11208.4 -498.671 -262.179 -498.671 -11708.4 -283.932 -278.403 -289.081 -12679.9 GPRESSURE: 231400 897.292 -156.708 -36.031 -105.673 796.375 -119.42 -138.011 -148.465 -694.943 PRESSAVG: 231400 657.254 -185.733 76.5134 -185.733 457.995 -88.4169 61.6618 -90.4983 -1126.16 GPRESSAVG: 231400 652.394 -179.953 77.4546 -172.403 461.08 -81.3685 59.648 -101.567 -1121.47 ENERGY: 231400 6275.3114 12225.1559 5072.7309 241.9408 -113731.5317 1239.3278 1.8334 0.0000 35275.1507 -53400.0808 309.0589 -88675.2315 -53214.2397 308.4933 -11865.5650 332.9077 454638.8510 -3.6384 -2.6642 SMD 231500 -10.3562 -11.6993 4.89564 0 0 -127.33 PRESSURE: 231500 -11801.2 -154.551 235.971 -154.551 -12294.7 -46.6849 216.329 -47.0705 -12980 GPRESSURE: 231500 227.373 54.6675 254.184 195.614 167.968 -29.0133 52.0344 -45.4889 -1038.92 PRESSAVG: 231500 691.948 -155.253 8.48297 -155.253 370.242 -165.936 -9.65794 -169.243 -1101.5 GPRESSAVG: 231500 687.607 -149.196 14.3783 -168.623 370.429 -169.958 -13.4972 -161.876 -1103.02 ENERGY: 231500 6293.6012 12358.3784 5114.5755 248.6014 -113547.8267 1309.0963 2.0544 0.0000 34931.1536 -53290.3658 306.0450 -88221.5194 -53098.0001 308.1457 -12358.6328 -214.5254 456142.3067 -13.1037 -14.9936 SMD 231600 -10.0335 -12.0349 4.80336 0 0 -120.988 PRESSURE: 231600 -11328.9 -293.287 -117.241 -293.287 -12284.9 -427.72 -125.989 -428.899 -13177.6 GPRESSURE: 231600 548.336 -171.518 -90.5399 -85.0495 179.97 -197.097 -127.967 -312.501 -1304.28 PRESSAVG: 231600 680.41 -213.879 -12.0796 -213.879 392.671 -174.052 -25.39 -175.036 -1016.72 GPRESSAVG: 231600 683.731 -220.96 -21.2196 -212.068 398.288 -170.824 -16.4097 -178.285 -1011.54 ENERGY: 231600 6251.8858 12150.5652 5096.7647 259.5733 -113490.4676 1197.4708 0.5552 0.0000 35228.9502 -53304.7024 308.6542 -88533.6526 -53117.3837 308.3105 -12263.8031 -191.9900 456899.5604 18.7875 23.4916 SMD 231700 -10.329 -12.3509 4.85533 0 0 -124.668 PRESSURE: 231700 -11702.9 -222.014 53.3604 -222.014 -11630.6 -144.03 51.4668 -147.037 -12822.8 GPRESSURE: 231700 664.374 82.695 81.1466 -234.659 724.997 150.341 -209.027 -230.815 -865.454 PRESSAVG: 231700 598.62 -51.5729 19.0331 -51.5729 447.62 -140.161 16.235 -142.458 -1077.24 GPRESSAVG: 231700 597.903 -55.1986 24.7768 -56.5826 444.344 -146.156 16.3042 -145.677 -1080.44 ENERGY: 231700 6364.4086 12116.4543 5034.2600 236.9185 -113528.0552 1342.3475 0.3118 0.0000 35094.6501 -53338.7045 307.4775 -88433.3546 -53155.2405 308.3428 -12052.1018 174.6390 456245.0037 -10.3341 -12.7315 SMD 231800 -10.3423 -12.4849 4.80739 0 0 -121.407 PRESSURE: 231800 -11821.3 -284.186 23.4925 -284.186 -12168.7 -315.624 17.5468 -314.595 -13334 GPRESSURE: 231800 473.9 -305.213 55.3434 -400.865 240.318 -261.597 -34.2646 -184.609 -1172.53 PRESSAVG: 231800 652.91 -131.492 109.64 -131.492 418.861 -36.4486 104.455 -37.2504 -1054.5 GPRESSAVG: 231800 663.992 -133.644 112.729 -132.18 416.642 -31.5043 101.362 -37.0564 -1057.38 ENERGY: 231800 6398.2333 12260.0651 5013.3885 231.1819 -113680.7738 1353.3873 0.8609 0.0000 35120.3115 -53303.3453 307.7023 -88423.6568 -53124.0534 308.8975 -12441.3514 -152.7714 455619.6172 5.7577 7.7513 SMD 231900 -10.7429 -12.1481 4.75655 0 0 -117.944 PRESSURE: 231900 -11110.7 -67.8122 280.189 -67.8122 -12012.9 68.3238 270.845 71.0456 -12910.4 GPRESSURE: 231900 1003.91 -139.791 395.362 -7.10185 528.31 -76.3483 201.666 -14.531 -815.148 PRESSAVG: 231900 688.845 -142.092 34.9638 -142.092 402.487 -103.477 27.8139 -102.09 -1050.27 GPRESSAVG: 231900 684.077 -143.925 45.1083 -130.71 408.076 -112.286 26.5762 -91.1449 -1044.29 ENERGY: 231900 6314.1028 12248.0810 5052.4476 228.6334 -113444.2022 1328.7804 2.4573 0.0000 34929.0415 -53340.6581 306.0265 -88269.6996 -53150.2414 308.4366 -12011.3446 239.0228 456648.6466 13.6859 15.9559 SMD 232000 -10.1462 -12.0471 5.00181 0 0 -135.054 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 232000 -12090 -178.569 -136.928 -178.569 -12219.6 -180.788 -138.98 -181.286 -13387 GPRESSURE: 232000 326.686 -86.1401 -94.5155 -0.440655 162.96 -34.8191 -142.511 -144.871 -1224.8 PRESSAVG: 232000 642.927 -143.634 1.33805 -143.634 387.109 -93.2693 -4.07059 -92.1669 -1074.09 GPRESSAVG: 232000 634.985 -133.824 -2.08269 -147.203 387.772 -95.5659 3.88204 -97.7343 -1078.23 TIMING: 232000 CPU: 5380.72, 0.0232284/step Wall: 5380.72, 0.0232284/step, 37.2171 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 232000 6377.2814 12291.2526 5075.2545 241.1835 -113572.1582 1163.6880 0.9718 0.0000 35079.8176 -53342.7087 307.3475 -88422.5263 -53163.0954 308.3857 -12565.5640 -245.0517 456569.9577 -14.6855 -18.4907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 232000 WRITING COORDINATES TO DCD FILE AT STEP 232000 WRITING COORDINATES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART VELOCITIES SMD 232100 -9.83764 -12.003 4.81457 0 0 -122.114 PRESSURE: 232100 -11793.8 -402.894 91.1211 -402.894 -12477.4 2.39796 85.0927 5.68252 -13689.6 GPRESSURE: 232100 535.44 -199.44 196.67 -215.329 206.227 13.5493 116.242 6.01898 -1324.08 PRESSAVG: 232100 734.944 -109.881 -17.8849 -109.881 374.433 -90.7531 -22.7736 -89.1514 -1091.16 GPRESSAVG: 232100 728.533 -113.516 -17.3593 -104.935 377.882 -87.6887 -24.3419 -88.1582 -1082.26 ENERGY: 232100 6489.0195 12226.7317 5021.0796 243.3125 -113708.6652 1280.7884 0.8351 0.0000 35184.5212 -53262.3773 308.2649 -88446.8985 -53086.3521 308.8616 -12653.5977 -194.1387 457022.2556 6.0714 8.0526 SMD 232200 -10.1823 -11.6971 5.1299 0 0 -144.092 PRESSURE: 232200 -11091.9 -63.7179 63.9421 -63.7179 -11685 -320.18 54.6632 -303.926 -12689.5 GPRESSURE: 232200 843.281 -2.59809 153.968 27.6444 561.279 -76.8789 194.686 -60.9819 -901.492 PRESSAVG: 232200 707.869 -81.9402 86.3452 -81.9402 441.631 -69.3284 77.4657 -57.1421 -1152.58 GPRESSAVG: 232200 709.366 -80.968 80.7811 -83.5322 438.113 -70.6355 74.0035 -54.2123 -1159.93 ENERGY: 232200 6343.4791 12290.8667 5030.5190 252.2125 -113258.3606 1154.5695 1.5542 0.0000 34978.6186 -53206.5409 306.4609 -88185.1595 -53027.2891 307.7906 -11822.1446 167.6892 456453.0082 -1.0276 -4.1516 LDB: ============= START OF LOAD BALANCING ============== 5429.78 LDB: ============== END OF LOAD BALANCING =============== 5429.78 SMD 232300 -10.1635 -11.7844 5.28731 0 0 -155.099 PRESSURE: 232300 -11311.3 -114.538 -289.981 -114.538 -12168.8 -41.2858 -303.125 -34.4207 -12765.2 GPRESSURE: 232300 712.561 16.7763 -46.4467 -42.1822 421.135 -55.863 -71.3256 -154.581 -772.302 PRESSAVG: 232300 713.818 -185.236 104.648 -185.236 373.258 -94.3935 94.5022 -83.2782 -1077.75 GPRESSAVG: 232300 711.788 -192.57 107.677 -183.294 369.026 -84.9455 85.7597 -80.2554 -1072.37 ENERGY: 232300 6365.7488 12317.8835 5063.2827 245.0132 -113433.2872 1130.2711 1.7475 0.0000 35130.7790 -53178.5614 307.7940 -88309.3404 -52985.6022 308.2339 -12081.7697 120.4647 455828.2751 3.1095 2.8144 LDB: ============= START OF LOAD BALANCING ============== 5432.12 LDB: TIME 5432.12 LOAD: AVG 1.53287 MAX 1.57414 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25065 LDB: TIME 5432.12 LOAD: AVG 1.53287 MAX 1.57414 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25065 LDB: ============== END OF LOAD BALANCING =============== 5432.12 SMD 232400 -10.0081 -11.815 4.84723 0 0 -124.592 PRESSURE: 232400 -11600.2 -487.273 -182.841 -487.273 -11987.1 -60.5326 -194.248 -61.6122 -13006.8 GPRESSURE: 232400 531.875 -369.822 96.3071 -343.499 487.16 37.0051 75.4063 -92.7993 -940.225 PRESSAVG: 232400 748.108 -103.574 133.761 -103.574 336.384 -112.555 122.739 -110.4 -1113.69 GPRESSAVG: 232400 751.089 -109.146 130.327 -101.736 334.485 -123.147 122.633 -109.045 -1106.44 ENERGY: 232400 6309.7695 12401.8517 5045.0513 235.2932 -113400.4294 1015.4833 1.4714 0.0000 35195.8024 -53195.7066 308.3637 -88391.5090 -53008.7580 308.7721 -12198.0188 26.2702 455917.9090 -9.7325 -6.9564 SMD 232500 -10.0635 -11.6353 4.80018 0 0 -121.392 PRESSURE: 232500 -12074.8 1.13786 -139.589 1.13786 -11847.3 37.3847 -160.563 39.8449 -13014.8 GPRESSURE: 232500 138.988 -66.8051 178.738 -140.514 499.313 -163.043 90.5186 71.7519 -898.441 PRESSAVG: 232500 587.349 -237.203 109.225 -237.203 461.408 11.2772 92.0295 12.4191 -1080.16 GPRESSAVG: 232500 591.322 -226.351 103.846 -245.525 462.397 5.14464 98.4434 13.4653 -1082.36 ENERGY: 232500 6444.7808 12226.9867 5101.5050 261.9608 -113570.4737 1090.7765 3.3276 0.0000 35259.5970 -53181.5393 308.9227 -88441.1363 -52997.1889 309.1722 -12312.3062 -86.7133 455324.2375 -10.4680 -9.5479 SMD 232600 -10.2134 -11.7621 4.8741 0 0 -126.598 PRESSURE: 232600 -11559.8 13.5157 246.978 13.5157 -11996.9 55.6401 227.89 62.4648 -13356.4 GPRESSURE: 232600 594.638 19.8416 280.418 -171.651 442.306 118.65 181.765 148.194 -1384.74 PRESSAVG: 232600 622.073 -19.5817 70.4619 -19.5817 530.748 64.2218 48.9499 68.7832 -1104.07 GPRESSAVG: 232600 624.69 -30.1238 66.4661 -21.9548 527.448 80.6872 48.8047 66.0816 -1115.22 ENERGY: 232600 6370.0674 12206.4572 5076.7363 240.6151 -113344.0417 1021.8896 2.2913 0.0000 35166.9619 -53259.0229 308.1110 -88425.9848 -53071.2404 308.6174 -12304.3794 -115.9318 455328.0741 16.2497 12.3077 SMD 232700 -10.5782 -11.5645 4.78018 0 0 -120.142 PRESSURE: 232700 -11334.7 -174.569 376.988 -174.569 -12193.8 237.65 359.451 247.409 -13031.5 GPRESSURE: 232700 849.048 -123.436 320.424 -177.79 128.149 79.4239 122.087 180.964 -845.655 PRESSAVG: 232700 617.201 -95.415 79.4934 -95.415 394.479 -15.1847 60.6841 -5.85041 -1043.83 GPRESSAVG: 232700 628.794 -79.4885 89.9346 -104.255 392.661 -18.1696 51.0704 -11.8241 -1037.53 ENERGY: 232700 6315.6126 12202.6036 5046.6266 241.7630 -113556.0349 1197.7439 2.8105 0.0000 35266.6119 -53282.2629 308.9841 -88548.8748 -53097.6120 308.7982 -12186.6407 43.8470 454274.1855 -10.7160 -5.3585 SMD 232800 -10.4167 -12.0761 4.97694 0 0 -133.882 PRESSURE: 232800 -11731.6 331.646 229.709 331.646 -11563.6 -112.155 218.655 -105.253 -13595 GPRESSURE: 232800 761.875 178.471 57.5511 167.245 582.053 -31.0492 213.791 -63.1178 -1193.1 PRESSAVG: 232800 826.653 -52.5997 86.6522 -52.5997 361.795 49.7126 75.5697 55.7267 -1245.93 GPRESSAVG: 232800 813.418 -52.4791 75.7523 -52.6032 362.978 50.173 95.1266 57.5806 -1241.94 ENERGY: 232800 6368.9060 12210.0723 5043.6597 245.6566 -113805.5225 1304.8420 2.5572 0.0000 35292.0250 -53337.8038 309.2068 -88629.8288 -53147.1068 308.5303 -12296.7316 50.2763 455152.5909 -19.1602 -21.8474 SMD 232900 -10.2036 -12.2551 4.90637 0 0 -129.048 PRESSURE: 232900 -12033.6 333.004 -26.9314 333.004 -11753.6 -202.199 -39.771 -194.46 -13616.8 GPRESSURE: 232900 622.935 95.3635 -25.3163 7.87659 463.877 -87.5217 -222.581 149.414 -1237.11 PRESSAVG: 232900 669.833 -18.5496 86.3481 -18.5496 479.756 -124.578 71.6788 -116.419 -1148.83 GPRESSAVG: 232900 675.543 -29.1307 101.524 -6.16467 480.982 -125.289 65.0529 -114.916 -1149.8 ENERGY: 232900 6440.8413 12153.9198 5064.4617 252.1124 -113603.8179 1195.1698 1.3286 0.0000 35138.3740 -53357.6102 307.8606 -88495.9843 -53171.9242 308.5153 -12468.0048 -50.0991 454158.5016 0.2533 2.2417 SMD 233000 -10.0927 -12.0247 5.14053 0 0 -145.387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 233000 -11835.2 359.277 -13.1494 359.277 -11568.2 -425.775 -25.9435 -421.294 -13188 GPRESSURE: 233000 617.361 -11.0809 17.3063 -97.0191 558.773 -383.318 -110.572 -219.469 -1073.72 PRESSAVG: 233000 564.215 60.1322 84.67 60.1322 539.06 -148.514 71.6385 -141.048 -1166.93 GPRESSAVG: 233000 566.091 66.3922 81.2272 58.7477 533.541 -145.119 60.4929 -137.433 -1167.08 TIMING: 233000 CPU: 5404.02, 0.0233041/step Wall: 5404.02, 0.0233041/step, 37.3318 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 233000 6430.8744 12152.9926 5122.1794 260.0395 -113670.2082 1252.9052 1.0137 0.0000 34991.5288 -53458.6747 306.5740 -88450.2034 -53277.1239 308.2658 -12197.1267 34.1397 454072.5056 -21.2191 -22.4824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 233000 WRITING COORDINATES TO DCD FILE AT STEP 233000 WRITING COORDINATES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART VELOCITIES SMD 233100 -10.1678 -11.9918 4.83187 0 0 -124.011 PRESSURE: 233100 -12051.3 143.56 -106.98 143.56 -11214.3 -94.6821 -120.94 -89.4983 -12652.7 GPRESSURE: 233100 534.531 -32.3739 24.5835 83.6543 873.979 22.6177 17.2107 -88.9528 -615.23 PRESSAVG: 233100 602.635 65.4211 -1.82662 65.4211 449.539 -168.329 -14.7953 -161.575 -1063.05 GPRESSAVG: 233100 595.329 59.5419 -1.15844 68.3619 462.851 -178.788 -4.72479 -164.052 -1064.27 ENERGY: 233100 6475.5937 12292.7416 5080.6913 252.5084 -113866.3987 1246.0662 1.2805 0.0000 35088.3982 -53429.1186 307.4227 -88517.5168 -53250.4914 307.8740 -11972.7709 264.4265 453159.5188 -3.6251 -2.0283 SMD 233200 -10.8712 -11.5235 4.8506 0 0 -125.382 PRESSURE: 233200 -12795.5 -222.776 83.7508 -222.776 -11482.2 143.345 75.8967 150.745 -13841.3 GPRESSURE: 233200 -164.489 -17.5456 170.288 -208.7 366.432 24.883 42.4399 135.13 -1732.72 PRESSAVG: 233200 562.069 -23.5261 41.5431 -23.5261 452.816 -79.3752 30.3631 -75.5266 -1026.12 GPRESSAVG: 233200 565.021 -13.8621 31.471 -23.1837 449.725 -76.3126 27.1901 -73.1609 -1025.61 ENERGY: 233200 6378.6813 12277.1824 4988.8063 240.5087 -113163.3751 809.1444 0.8944 0.0000 35075.1069 -53393.0506 307.3063 -88468.1575 -53206.1981 308.1592 -12706.3537 -510.2597 454728.4319 -3.7435 -3.6199 SMD 233300 -10.5727 -11.0244 4.89724 0 0 -128.692 PRESSURE: 233300 -11838.4 -108.416 -88.071 -108.416 -11477.1 221.037 -96.1547 233.437 -13369.6 GPRESSURE: 233300 468.572 -184.708 -86.5779 -149.86 427.712 -19.0624 32.1656 -83.3312 -1304.99 PRESSAVG: 233300 508.328 -106.526 76.1343 -106.526 587.185 -31.9959 64.6099 -23.7874 -1102.67 GPRESSAVG: 233300 507.387 -117.312 76.4755 -105.608 583.221 -31.0817 72.5682 -24.6796 -1108.04 ENERGY: 233300 6373.2683 12290.5990 5007.8904 234.9134 -113635.5226 1156.0897 1.0194 0.0000 35256.0985 -53315.6440 308.8920 -88571.7425 -53129.8143 308.6260 -12228.3577 -136.2351 454321.7300 -2.3851 -5.8117 SMD 233400 -9.62258 -11.337 4.92925 0 0 -130.986 PRESSURE: 233400 -11360.1 -22.6776 -125.991 -22.6776 -11753.8 250.763 -140.587 278.454 -13038.1 GPRESSURE: 233400 866.883 -47.9255 -217.971 54.6916 521.49 237.35 -209.817 182.398 -1007.98 PRESSAVG: 233400 561.771 -115.177 -2.06334 -115.177 502.13 -39.9014 -10.7667 -20.8785 -1129.78 GPRESSAVG: 233400 559.118 -105.698 3.89328 -116.795 508.357 -42.3904 -10.8814 -19.9141 -1127.29 ENERGY: 233400 6411.7722 12242.0562 5057.4531 249.0099 -113806.6508 1358.9597 2.5163 0.0000 35080.4794 -53404.4040 307.3533 -88484.8834 -53220.3372 308.0153 -12050.6841 126.7986 454271.4424 -21.9610 -19.9385 SMD 233500 -9.70965 -11.1045 4.80909 0 0 -122.706 PRESSURE: 233500 -12270.8 -223.46 -227.088 -223.46 -12087 -9.90177 -239.163 14.0082 -13574.5 GPRESSURE: 233500 192.3 14.2807 -66.2161 -49.3507 534.926 -15.7734 -124.184 -50.7403 -1123.42 PRESSAVG: 233500 599.592 -42.3988 38.9705 -42.3988 534.058 -18.2797 25.755 6.17045 -1168.89 GPRESSAVG: 233500 601.826 -46.7195 47.333 -42.2687 538.676 -10.2947 10.0417 -0.935377 -1162.76 ENERGY: 233500 6395.7442 12160.1098 5033.6058 243.6942 -113816.1093 1245.0960 3.8700 0.0000 35284.2350 -53449.7542 309.1385 -88733.9892 -53263.1799 308.9587 -12644.0946 -132.0658 453681.6396 -11.7456 -7.4202 SMD 233600 -10.2935 -11.0231 4.77226 0 0 -120.217 PRESSURE: 233600 -11616.8 -276.189 249.888 -276.189 -11795.5 -53.3657 233.168 -24.9687 -13031.2 GPRESSURE: 233600 698.768 -29.8136 409.59 -83.3909 715.06 102.594 387.207 -84.7019 -979.331 PRESSAVG: 233600 557.898 -86.9854 -22.6371 -86.9854 512.884 -36.7805 -37.5558 -8.92908 -1108.02 GPRESSAVG: 233600 559.009 -91.6462 -28.0405 -91.3168 508.886 -41.4369 -29.1781 -8.53319 -1119.37 ENERGY: 233600 6363.2727 12225.6668 5078.5982 248.6192 -113591.5102 1033.7155 4.9136 0.0000 35133.9173 -53502.8069 307.8215 -88636.7242 -53319.7394 308.3755 -12147.8367 144.8321 454044.9175 -12.4129 -17.1581 SMD 233700 -10.5327 -11.7999 4.8262 0 0 -124.034 PRESSURE: 233700 -11956.2 -338.652 191.622 -338.652 -12412.3 -37.3538 170.213 -19.3429 -13688 GPRESSURE: 233700 342.468 -210.321 231.594 -247.584 257.81 -16.0508 115.822 59.2911 -1396.92 PRESSAVG: 233700 770.612 -177.076 24.1412 -177.076 497.858 -92.3313 4.24067 -71.5796 -1233.37 GPRESSAVG: 233700 765.838 -177.986 25.3804 -180.527 491.731 -91.6075 -3.12923 -63.0495 -1220.22 ENERGY: 233700 6470.9562 12257.3297 5023.2607 250.9191 -113912.1475 1249.3026 4.2439 0.0000 35126.7478 -53529.3874 307.7587 -88656.1352 -53341.9437 308.9845 -12685.4993 -265.5480 453583.6295 11.6999 12.4484 SMD 233800 -10.2946 -12.2161 4.77432 0 0 -120.499 PRESSURE: 233800 -11488.8 -387.389 309.477 -387.389 -11672.5 -66.7907 294.221 -45.7277 -13079.2 GPRESSURE: 233800 880.342 -213.048 323.22 -213.119 638.971 -229.564 303.164 -68.943 -1021.86 PRESSAVG: 233800 784.534 -117.975 -15.4294 -117.975 445.059 -136.596 -32.7345 -115.752 -1124.47 GPRESSAVG: 233800 791.507 -121.67 -26.5712 -122.854 442.124 -132.774 -26.8784 -122.797 -1127.17 ENERGY: 233800 6413.3929 12278.7427 4997.8193 257.9882 -113735.3768 1245.2656 2.7773 0.0000 34965.6410 -53573.7497 306.3472 -88539.3907 -53391.2460 308.3924 -12080.1915 165.8171 454562.3631 35.0416 35.4865 SMD 233900 -10.2524 -12.3819 4.92341 0 0 -130.927 PRESSURE: 233900 -11369.3 -566.592 334.425 -566.592 -11104.8 -37.5483 311.574 -20.7825 -13047 GPRESSURE: 233900 930.934 -329.166 502.982 -336.824 990.921 -63.6576 498.804 -71.9153 -869.99 PRESSAVG: 233900 726.932 -22.796 66.5333 -22.796 509.488 -48.5169 47.4736 -28.2489 -1260.43 GPRESSAVG: 233900 717.463 -7.07467 78.4336 -20.06 512.375 -47.9141 46.9799 -29.4591 -1268.17 ENERGY: 233900 6319.5426 12246.1833 5029.0894 247.1947 -114094.9451 1479.3829 3.2335 0.0000 35122.6441 -53647.6746 307.7228 -88770.3187 -53464.7746 307.3305 -11840.3696 350.6217 453950.0418 -8.0022 -12.7775 SMD 234000 -10.5989 -11.8463 5.1969 0 0 -149.998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 234000 -11650.8 59.9572 -82.5856 59.9572 -11653.1 -229.751 -93.0138 -223.066 -13765.6 GPRESSURE: 234000 477.85 32.8279 19.9507 -62.398 402.976 61.368 -21.4084 -94.6181 -1644.87 PRESSAVG: 234000 708.873 -123.513 84.4392 -123.513 542.547 -42.8654 67.3426 -32.8448 -1268.93 GPRESSAVG: 234000 715.282 -125.115 74.3977 -122.908 537.742 -48.5611 78.2376 -24.9438 -1259.23 TIMING: 234000 CPU: 5427.29, 0.0232707/step Wall: 5427.29, 0.0232707/step, 37.2718 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 234000 6486.9020 12258.3142 4987.2533 243.5003 -114095.5704 1323.2089 0.9064 0.0000 35187.0458 -53608.4394 308.2870 -88795.4853 -53419.9567 307.4346 -12356.4822 -254.6807 454230.2769 -5.8366 -2.0690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 234000 WRITING COORDINATES TO DCD FILE AT STEP 234000 WRITING COORDINATES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART VELOCITIES SMD 234100 -10.8708 -11.8581 5.25516 0 0 -154.116 PRESSURE: 234100 -11615.9 46.8995 -366.009 46.8995 -10954.7 14.1085 -376.53 12.2355 -12900 GPRESSURE: 234100 700.101 -158.498 -223.565 -134.624 735.828 79.1471 -100.987 119.654 -1019.66 PRESSAVG: 234100 628.524 -38.634 -47.6725 -38.634 615.454 -27.4153 -59.1462 -26.5768 -1199.04 GPRESSAVG: 234100 626.739 -53.4966 -36.1766 -39.2848 621.712 -19.361 -64.5076 -40.0778 -1197.14 ENERGY: 234100 6458.3270 12300.5406 5036.8415 269.5993 -113975.3688 1288.1137 0.7277 0.0000 35066.9659 -53554.2532 307.2349 -88621.2192 -53373.9495 308.2372 -11823.5282 138.7574 453180.9535 14.9798 17.1035 SMD 234200 -10.6907 -12.792 4.82871 0 0 -124.556 PRESSURE: 234200 -11519.8 1.46163 -111.799 1.46163 -11665 -273.386 -116.746 -279.582 -13351.4 GPRESSURE: 234200 1048.84 -38.6147 -150.096 -287.148 435.219 -253.555 -212.994 -299.618 -1062.67 PRESSAVG: 234200 652.31 -91.7207 34.5298 -91.7207 505.21 43.3323 25.7623 39.1017 -1065.41 GPRESSAVG: 234200 655.546 -77.5349 23.3194 -78.0582 504.853 32.776 22.7803 39.5763 -1063.79 ENERGY: 234200 6435.7621 12231.4205 4992.7823 259.1268 -113740.6004 1157.9013 0.5427 0.0000 35132.1970 -53530.8679 307.8065 -88663.0649 -53341.2608 308.0325 -12178.7653 140.4608 454601.6841 30.7022 32.2041 SMD 234300 -10.7493 -12.8765 4.56497 0 0 -106.301 PRESSURE: 234300 -11742.2 -321.513 -311.825 -321.513 -11269.7 268.591 -304.31 275.036 -13359.1 GPRESSURE: 234300 945.17 -278.98 -57.0262 -124.526 690.443 241.972 -34.571 169.682 -1044.53 PRESSAVG: 234300 592.911 -72.1241 36.4314 -72.1241 348.251 -6.90571 37.9895 -7.23684 -1019.39 GPRESSAVG: 234300 596.176 -69.9439 40.2008 -79.0373 354.277 -5.38374 36.4172 0.51752 -1020.97 ENERGY: 234300 6231.0192 12324.4194 5036.5570 232.2262 -113849.5361 1321.8980 0.3949 0.0000 35101.6339 -53601.3876 307.5387 -88703.0215 -53416.4632 307.8770 -12123.6740 197.0272 454493.7123 -26.0756 -23.5048 SMD 234400 -10.702 -12.5121 5.1443 0 0 -146.622 PRESSURE: 234400 -12048.7 150.634 -79.0128 150.634 -12366.2 339.131 -71.815 346.046 -13601.4 GPRESSURE: 234400 333.05 100.186 128.266 26.6924 -91.2453 9.72392 104.748 130.719 -1495.88 PRESSAVG: 234400 595.636 -3.74501 124.934 -3.74501 485.169 -17.0795 133.005 -9.53783 -945.752 GPRESSAVG: 234400 595.055 -4.34186 126.919 -12.4367 485.21 -17.1602 129.831 -17.2221 -952.378 ENERGY: 234400 6415.3957 12259.4085 5021.4235 253.9191 -113655.8192 1077.7004 0.8026 0.0000 35003.0865 -53624.0830 306.6753 -88627.1695 -53436.9433 308.5363 -12672.0877 -418.0259 455185.4191 45.0176 42.6291 SMD 234500 -10.3296 -11.7492 5.44339 0 0 -167.471 PRESSURE: 234500 -11512.6 -192.953 -154.756 -192.953 -12273.8 299.409 -147.198 309.304 -12922.7 GPRESSURE: 234500 852.241 -70.5487 -171.441 -46.749 293.317 46.121 42.9561 390.736 -1158.76 PRESSAVG: 234500 641.895 4.92414 13.6187 4.92414 468.451 76.5748 19.7534 84.4983 -1100.95 GPRESSAVG: 234500 628.604 -3.72402 14.4066 8.05372 464.32 72.6436 11.6862 89.113 -1102.05 ENERGY: 234500 6450.0729 12176.3077 5036.0716 244.3264 -113615.1590 1082.4160 0.9350 0.0000 35107.4350 -53517.5944 307.5895 -88625.0294 -53332.0532 307.4981 -12236.3665 -4.3998 455064.9034 3.1321 -3.0409 SMD 234600 -9.34407 -11.303 5.76309 0 0 -189.753 PRESSURE: 234600 -11314.8 -426.133 -254.204 -426.133 -11805.9 -108.985 -253.696 -91.5828 -12793.3 GPRESSURE: 234600 894.201 -253.227 -233.458 -79.72 584.741 -186.549 -168.34 -136.876 -755.19 PRESSAVG: 234600 604.685 45.1955 -61.8862 45.1955 457.066 -49.5046 -58.3071 -35.5951 -1110.33 GPRESSAVG: 234600 608.922 37.8844 -68.7599 56.9361 458.933 -42.9357 -54.697 -34.8573 -1105.38 ENERGY: 234600 6414.7268 12134.1222 4989.4869 243.6846 -113779.4148 1336.3202 2.3919 0.0000 35225.9262 -53432.7559 308.6277 -88658.6821 -53252.4804 308.5553 -11971.3398 241.2509 455188.6062 -16.1917 -12.5068 SMD 234700 -9.31109 -11.3862 5.68544 0 0 -184.428 PRESSURE: 234700 -11372.6 -43.627 -64.7199 -43.627 -12302.4 -49.7891 -71.4463 -40.3793 -13109.4 GPRESSURE: 234700 516.158 -46.1026 62.2345 3.52579 -58.4521 -82.6785 0.881669 -78.6486 -1336.49 PRESSAVG: 234700 553.246 -27.4715 54.8982 -27.4715 495.933 -9.34591 53.3235 4.25005 -1112.98 GPRESSAVG: 234700 554.463 -23.6967 68.6649 -31.3496 498.398 -14.6597 61.93 2.24094 -1121.62 ENERGY: 234700 6428.3287 12320.3468 5024.1555 263.8178 -113345.4418 904.0736 0.7354 0.0000 35058.3835 -53345.6005 307.1598 -88403.9840 -53161.0574 308.0901 -12261.5061 -292.9288 456415.6450 -21.2675 -22.9210 SMD 234800 -9.65304 -11.3268 5.50521 0 0 -171.975 PRESSURE: 234800 -11671.9 382.947 257.685 382.947 -11832.9 15.7558 257.343 22.1608 -13056.5 GPRESSURE: 234800 734.076 -9.43172 133.899 88.6351 583.041 -5.10711 24.8549 -74.8039 -867.706 PRESSAVG: 234800 691.911 36.9734 148.96 36.9734 468.28 -88.0686 144.506 -80.0257 -1166.34 GPRESSAVG: 234800 702.568 37.8732 137.881 27.2017 463.568 -82.3138 150.231 -86.576 -1154.57 ENERGY: 234800 6261.8088 12210.9049 4987.2227 249.3185 -113754.9568 1255.0066 0.9572 0.0000 35508.1228 -53281.6153 311.1001 -88789.7381 -53088.7158 308.5353 -12187.1218 149.8036 454979.9524 -2.0496 3.8552 SMD 234900 -9.83423 -11.198 5.31534 0 0 -158.852 PRESSURE: 234900 -12143.3 247.203 81.0943 247.203 -11811.5 200.518 89.2421 202.745 -12713 GPRESSURE: 234900 520.032 129.581 -56.2807 157.08 620.055 186.362 -3.47116 102.401 -519.953 PRESSAVG: 234900 654.25 119.488 64.6431 119.488 473.131 -76.6548 69.1052 -71.2657 -1056.92 GPRESSAVG: 234900 654.394 120.081 63.2151 120.749 480.982 -78.7891 58.9658 -63.8703 -1064.04 ENERGY: 234900 6335.1923 12408.3355 4998.6978 239.0466 -113752.5586 1278.9995 0.8100 0.0000 35183.5973 -53307.8796 308.2568 -88491.4769 -53118.8286 309.7448 -12222.6077 206.7113 455860.7719 23.4883 23.7773 SMD 235000 -9.95979 -11.649 5.0154 0 0 -138.082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 235000 -11645.4 236.191 -27.754 236.191 -12092.2 -336.432 -19.9476 -326.27 -13567.6 GPRESSURE: 235000 847.677 113.76 85.4863 135.541 326.143 -351.604 63.3055 -401.94 -1257.14 PRESSAVG: 235000 584.169 101.913 60.299 101.913 463.331 -10.7835 65.7756 -4.05411 -1058.17 GPRESSAVG: 235000 572.11 103.109 60.6509 112.247 461.078 -4.18933 67.7571 -2.44867 -1058.35 TIMING: 235000 CPU: 5450.63, 0.0233389/step Wall: 5450.63, 0.0233389/step, 37.3746 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 235000 6415.3840 12271.6480 4989.7213 241.3226 -113398.3404 1139.0853 1.3765 0.0000 35114.5299 -53225.2728 307.6517 -88339.8028 -53042.1742 308.0315 -12435.0787 -27.7749 456955.1613 -3.5552 -8.3871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 WRITING COORDINATES TO DCD FILE AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES SMD 235100 -10.1139 -11.8503 4.59988 0 0 -109.282 PRESSURE: 235100 -11398.7 272.718 -277.245 272.718 -11492.2 -325.077 -269.536 -315.133 -13205.4 GPRESSURE: 235100 712.347 332.402 -23.8526 261.852 699.489 -274.356 -38.1419 -95.4976 -1405.92 PRESSAVG: 235100 675.81 43.3579 33.7389 43.3579 569.3 -63.5841 41.8432 -52.783 -1207.61 GPRESSAVG: 235100 677.154 40.0873 39.2063 44.9479 561.257 -63.451 50.8069 -51.391 -1214.93 ENERGY: 235100 6339.3909 12281.9384 5029.5514 250.3745 -113418.2916 1192.3022 1.6031 0.0000 35142.0230 -53181.1081 307.8925 -88323.1311 -52994.3305 308.3299 -12032.1102 1.9730 455801.8360 12.4994 7.8257 SMD 235200 -10.4707 -11.9914 5.217 0 0 -152.229 PRESSURE: 235200 -11631.1 59.8056 223.022 59.8056 -11236.8 -175.978 231.252 -171.301 -12694.5 GPRESSURE: 235200 599.062 -98.8248 282.005 -106.922 763.694 -65.013 125.509 8.83332 -907.18 PRESSAVG: 235200 625.444 66.8514 117.813 66.8514 588.409 -155.899 125.041 -145.565 -1176.22 GPRESSAVG: 235200 625.591 73.4943 119.032 60.4938 589.911 -159.135 112.869 -129.972 -1163.59 ENERGY: 235200 6467.7671 12273.4866 5028.2837 237.3763 -113578.5125 1255.1885 2.1764 0.0000 35145.6477 -53168.5864 307.9243 -88314.2341 -52989.4131 308.5367 -11854.1189 151.8588 454819.2145 12.5452 17.3049 SMD 235300 -10.5379 -11.9591 5.48398 0 0 -170.847 PRESSURE: 235300 -11782 72.8051 300.479 72.8051 -11615.8 -104.442 302.155 -113.255 -13463.4 GPRESSURE: 235300 381.45 -45.5941 199.748 -29.7031 469.038 182.598 123.644 113.087 -1518.94 PRESSAVG: 235300 608.005 -62.039 112.885 -62.039 529.082 -24.1872 116.576 -28.634 -1116.1 GPRESSAVG: 235300 615.091 -63.5732 105.765 -59.253 534.348 -20.9252 120.164 -36.6315 -1120.7 ENERGY: 235300 6318.3316 12223.1626 5022.2843 249.0851 -113140.7134 961.9400 1.1226 0.0000 35164.5807 -53200.2065 308.0902 -88364.7871 -53018.4600 308.7515 -12287.0734 -222.8164 456144.7690 6.9949 9.5804 SMD 235400 -10.4643 -11.9014 4.92582 0 0 -132.137 PRESSURE: 235400 -12074.6 268.555 392.607 268.555 -12000.4 -388.291 390.035 -395.565 -13426.6 GPRESSURE: 235400 39.1337 146.887 110.573 82.3789 40.5966 -312.943 117.607 -249.792 -1388.75 PRESSAVG: 235400 636.132 -13.7653 239.565 -13.7653 583.094 -7.70326 241.48 -16.6447 -1203.96 GPRESSAVG: 235400 628.993 -13.7277 249.65 -18.5184 585.189 -30.4679 239.408 -25.57 -1201.53 ENERGY: 235400 6339.7605 12273.7834 5119.7602 261.4564 -113375.0840 1017.2285 1.1793 0.0000 35213.1960 -53148.7198 308.5161 -88361.9158 -52965.7154 308.8230 -12500.5426 -436.3413 455202.9947 5.0894 4.2187 SMD 235500 -10.3805 -11.9566 4.66033 0 0 -113.76 PRESSURE: 235500 -11910.7 99.0952 278.056 99.0952 -11783.5 150.744 279.962 139.944 -13857 GPRESSURE: 235500 710.111 153.673 49.1705 267.769 499.369 69.3797 100.327 4.8402 -1495.87 PRESSAVG: 235500 625.123 -93.7341 37.3858 -93.7341 660.373 -90.7735 36.9599 -97.0623 -1151.55 GPRESSAVG: 235500 628.138 -94.6057 36.0849 -85.5057 661.16 -81.2514 24.9489 -93.2984 -1143.08 ENERGY: 235500 6390.3598 12302.4418 5047.4691 261.2471 -113356.3197 1153.3865 1.9162 0.0000 35135.1932 -53064.3062 307.8327 -88199.4994 -52880.5008 309.5802 -12517.0941 -95.4642 454483.2438 44.6503 48.7399 SMD 235600 -10.6761 -11.8327 4.82108 0 0 -124.998 PRESSURE: 235600 -12582 -426.311 -213.961 -426.311 -11247.2 65.2696 -207.123 67.6796 -13239.6 GPRESSURE: 235600 310.62 -271.643 -67.7717 -252.758 1042.9 25.2937 -114.033 81.7265 -935.309 PRESSAVG: 235600 597.633 -24.0674 28.7304 -24.0674 621.781 -8.91103 34.2861 -11.5809 -1203.99 GPRESSAVG: 235600 605.69 -22.6218 25.6325 -20.8042 619.54 -5.37853 46.0498 -11.3474 -1210.72 ENERGY: 235600 6439.5180 12311.7641 5102.9991 268.5146 -113650.7998 1291.2945 2.0332 0.0000 35131.7570 -53102.9192 307.8026 -88234.6762 -52917.5468 308.9245 -12356.2913 139.4028 454803.8489 5.1408 4.8378 SMD 235700 -10.7985 -12.0282 4.67501 0 0 -114.919 PRESSURE: 235700 -11877.4 120.426 304.73 120.426 -12381.6 -96.9027 307.721 -98.1628 -13465.3 GPRESSURE: 235700 544.145 192.179 200.986 -20.6917 66.1388 5.55921 167.815 -98.9989 -1173.48 PRESSAVG: 235700 494.186 -85.0313 130.058 -85.0313 528.1 -1.71627 136.139 0.0129545 -1079.85 GPRESSAVG: 235700 480.457 -80.2112 131.165 -99.8567 527.203 6.3317 136.536 -4.01531 -1086.19 ENERGY: 235700 6341.1418 12147.8480 5046.1683 249.9580 -113200.6695 951.1358 1.5417 0.0000 35387.4455 -53075.4304 310.0428 -88462.8759 -52883.2380 308.5810 -12574.7411 -187.7333 454591.3706 -19.1880 -26.1752 SMD 235800 -10.4853 -11.9936 4.61042 0 0 -110.501 PRESSURE: 235800 -11807.9 115.102 124.165 115.102 -12042.6 86.871 124.876 85.1175 -13453.9 GPRESSURE: 235800 471.218 41.0392 38.4063 248.203 425.84 87.2391 161.843 -87.3815 -1069.6 PRESSAVG: 235800 645.091 -105.632 121.639 -105.632 434.836 42.0595 124.084 41.9225 -1021.26 GPRESSAVG: 235800 646.969 -116.739 117.08 -94.4071 425.832 41.447 135.354 40.5944 -1023.67 ENERGY: 235800 6491.0237 12156.4246 5139.1927 249.2626 -113253.6304 1083.5421 1.7054 0.0000 35058.2917 -53074.1878 307.1589 -88132.4795 -52889.9552 308.7981 -12434.8042 -57.5146 453611.4294 19.5550 16.3768 SMD 235900 -10.062 -11.8755 4.75613 0 0 -120.694 PRESSURE: 235900 -11376 106.2 328.696 106.2 -11686 75.8118 331.094 85.6761 -12979.4 GPRESSURE: 235900 909.561 78.1965 312.161 93.0588 280.954 141.951 171.989 75.6277 -874.943 PRESSAVG: 235900 732.496 6.92713 151.062 6.92713 423.122 16.1143 153.805 20.9787 -1147.15 GPRESSAVG: 235900 734.95 1.78851 143.18 7.7393 433.321 14.7754 148.908 24.2301 -1145.42 ENERGY: 235900 6392.1289 12241.7485 5094.9156 260.4088 -113400.7956 1043.8066 1.1995 0.0000 35205.6741 -53160.9136 308.4502 -88366.5877 -52967.5869 308.8439 -12013.7997 105.1904 453477.5462 2.8223 7.6158 SMD 236000 -10.0329 -11.671 4.59981 0 0 -109.903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 236000 -11608.4 156.576 217.626 156.576 -11673.4 -151.655 218.239 -130.189 -13447.3 GPRESSURE: 236000 835.431 71.1232 169.678 229.486 151.233 -70.3987 261.077 82.2639 -1294.21 PRESSAVG: 236000 678.217 -75.2474 112.83 -75.2474 510.821 14.9822 114.607 33.34 -1209.84 GPRESSAVG: 236000 678.471 -58.7642 123.117 -83.1838 505.349 20.8477 112.358 32.7343 -1208.97 TIMING: 236000 CPU: 5473.96, 0.023332/step Wall: 5473.96, 0.023332/step, 37.3572 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 236000 6459.8542 12221.7604 5046.0148 240.2047 -113333.3003 1193.7741 1.5411 0.0000 34954.2704 -53215.8807 306.2476 -88170.1511 -53033.3203 309.0977 -12243.0149 -102.5156 454367.4453 -6.9337 -8.3844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 236000 WRITING COORDINATES TO DCD FILE AT STEP 236000 WRITING COORDINATES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART VELOCITIES SMD 236100 -10.1663 -11.6068 4.93917 0 0 -133.55 PRESSURE: 236100 -11999.9 68.0393 52.8825 68.0393 -12017.6 -41.5926 47.403 -29.253 -13187.1 GPRESSURE: 236100 230.688 -95.6748 8.36921 -80.8405 165.83 5.71295 140.29 -72.058 -1245.82 PRESSAVG: 236100 729.985 1.53137 131.768 1.53137 463.068 -57.2247 127.58 -43.9613 -1091.56 GPRESSAVG: 236100 735.422 -5.96072 132.496 2.3718 465.141 -67.597 128.955 -56.782 -1093.99 ENERGY: 236100 6359.2419 12252.6927 5023.4690 256.7698 -113249.9161 1107.7447 0.7505 0.0000 34869.9453 -53379.3022 305.5088 -88249.2475 -53197.5627 308.1322 -12401.5356 -283.1023 454903.7143 33.8299 35.5256 SMD 236200 -10.2686 -11.6125 5.23231 0 0 -153.987 PRESSURE: 236200 -11547.1 -459.35 -99.6523 -459.35 -11130.1 -321.344 -97.8978 -296.095 -13057.6 GPRESSURE: 236200 832.669 -303.701 83.9767 -379.166 1095.84 -194.629 163.432 -135.839 -1040.09 PRESSAVG: 236200 500.573 -94.1872 57.3021 -94.1872 565.934 -23.4097 54.9635 -4.9373 -1102.99 GPRESSAVG: 236200 498.542 -86.5325 64.532 -102.651 568.192 -20.8111 60.0324 12.3158 -1094.04 ENERGY: 236200 6313.5586 12244.8979 5009.6450 258.3375 -113684.6630 1340.2283 1.8898 0.0000 35014.1349 -53501.9710 306.7721 -88516.1059 -53309.6157 307.6882 -11911.6145 296.1407 454201.0222 -12.1610 -9.1025 LDB: ============= START OF LOAD BALANCING ============== 5523.03 LDB: ============== END OF LOAD BALANCING =============== 5523.03 SMD 236300 -10.3371 -11.8293 5.18804 0 0 -150.98 PRESSURE: 236300 -12372.5 151.746 13.2135 151.746 -11887.8 73.1381 13.704 91.1359 -13538.1 GPRESSURE: 236300 127.029 193.33 44.7186 66.8155 377.802 75.6353 295.787 36.4999 -1232.11 PRESSAVG: 236300 543.518 10.2819 84.163 10.2819 612.376 -51.8033 84.4606 -29.1821 -1121.31 GPRESSAVG: 236300 543.774 6.56908 83.9874 6.96553 609.436 -57.8831 71.0986 -24.9856 -1125.02 ENERGY: 236300 6316.3438 12083.0642 5010.5817 240.9943 -113643.9250 1235.0456 1.5777 0.0000 35311.7626 -53444.5550 309.3797 -88756.3177 -53249.6743 308.7222 -12599.4517 -242.4257 454777.2942 11.5269 9.3965 LDB: ============= START OF LOAD BALANCING ============== 5525.36 LDB: TIME 5525.36 LOAD: AVG 1.53608 MAX 1.59564 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25272 LDB: TIME 5525.36 LOAD: AVG 1.53608 MAX 1.59564 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25272 LDB: ============== END OF LOAD BALANCING =============== 5525.36 SMD 236400 -9.88659 -11.6034 4.94888 0 0 -134.433 PRESSURE: 236400 -11560.1 283.146 113.834 283.146 -11327.8 91.327 120.261 101.922 -13101.4 GPRESSURE: 236400 800.833 126.078 296.689 71.5445 870.628 122.672 77.6396 159.22 -603.296 PRESSAVG: 236400 528.259 -58.8263 160.285 -58.8263 615.499 -23.4572 162.313 -13.9708 -1125.49 GPRESSAVG: 236400 524.751 -56.2395 143.94 -41.7032 613.592 -17.8033 169.371 -23.8156 -1119.85 ENERGY: 236400 6346.6130 12225.4358 5062.0037 236.7016 -113558.7901 1294.8207 2.5079 0.0000 34953.1003 -53437.6070 306.2373 -88390.7073 -53264.0285 307.9357 -11996.4470 356.0551 454925.8930 6.0894 6.1634 SMD 236500 -9.78383 -11.3344 4.78345 0 0 -123.009 PRESSURE: 236500 -11279.7 43.4559 -27.9452 43.4559 -11043.1 15.8913 -24.0304 12.63 -13164.4 GPRESSURE: 236500 841.221 -59.2243 112.771 -85.6519 1103.35 67.2886 99.9038 23.1988 -692.277 PRESSAVG: 236500 549.275 -38.9429 53.3417 -38.9429 570.616 -61.6444 57.8523 -58.2156 -1133.99 GPRESSAVG: 236500 547.288 -29.4102 54.1462 -54.1219 568.532 -58.1203 58.7738 -60.2901 -1136.04 ENERGY: 236500 6351.6477 12206.2315 5088.7585 244.8725 -113723.4431 1368.2446 2.1085 0.0000 34988.9079 -53472.6718 306.5511 -88461.5797 -53287.8533 307.4205 -11829.0609 417.4302 454645.8562 -4.7008 -6.7392 SMD 236600 -10.0664 -11.719 5.39814 0 0 -165.786 PRESSURE: 236600 -11591.7 35.1978 -139.054 35.1978 -11255.4 -41.1081 -140.885 -37.6148 -13356.3 GPRESSURE: 236600 835.755 -162.39 11.7505 -4.30578 796.079 -48.7012 2.78812 117.772 -1197.27 PRESSAVG: 236600 596.827 90.0739 9.76581 90.0739 638.418 -43.6661 11.5947 -43.79 -1200.72 GPRESSAVG: 236600 596.001 85.4697 21.4827 100.841 643.764 -49.598 11.123 -38.7959 -1198.91 ENERGY: 236600 6332.4496 12041.0426 5036.9514 245.9364 -113883.6651 1523.6253 0.7534 0.0000 35247.4576 -53455.4488 308.8163 -88702.9065 -53271.5238 307.7637 -12067.8243 144.8535 454788.8981 11.5100 13.6180 SMD 236700 -10.3963 -11.7641 5.01149 0 0 -138.992 PRESSURE: 236700 -11654.6 -27.2605 -196.716 -27.2605 -11270.6 -218.921 -197.987 -198.499 -13207.1 GPRESSURE: 236700 810.307 -35.5015 -153.831 -110.299 843.681 -169.758 -159.183 -197.999 -1016.11 PRESSAVG: 236700 550.9 77.6368 38.2564 77.6368 622.009 -29.4192 36.9303 -17.1397 -1156.18 GPRESSAVG: 236700 559.189 64.2573 28.3451 78.1075 624.698 -28.1057 47.663 -31.8773 -1159.87 ENERGY: 236700 6356.6551 12151.8163 5095.9011 253.4171 -113793.4395 1394.2054 2.1786 0.0000 35069.6498 -53469.6161 307.2585 -88539.2658 -53283.5434 307.8112 -12044.0918 212.6260 454711.0206 5.5747 8.0057 SMD 236800 -10.0973 -11.7285 4.91896 0 0 -132.632 PRESSURE: 236800 -11312.1 -56.7378 -160.684 -56.7378 -11760.3 -34.5615 -161.482 -24.0207 -12929.8 GPRESSURE: 236800 821.695 40.7206 9.67538 95.4532 650.8 -156.181 -184.016 -195.992 -889.08 PRESSAVG: 236800 563.848 -41.9347 12.3652 -41.9347 620.53 -181.186 9.88438 -163.351 -1277.35 GPRESSAVG: 236800 556.876 -25.762 14.362 -53.1941 615.196 -171.625 -2.61149 -153.153 -1279.22 ENERGY: 236800 6433.7961 12299.2850 5044.9467 225.4898 -113878.7526 1421.4104 0.7082 0.0000 34958.9796 -53494.1369 306.2888 -88453.1165 -53305.0106 307.9255 -12000.7128 194.4715 455139.4225 -30.9909 -35.7163 SMD 236900 -9.92456 -12.002 4.74968 0 0 -120.941 PRESSURE: 236900 -12342.1 -447.554 147.854 -447.554 -11910.7 17.5429 155.707 18.6606 -13311 GPRESSURE: 236900 195.379 -193.851 286.006 -275.536 372.256 -188.472 334.774 -103.711 -1291.76 PRESSAVG: 236900 562.314 -57.1403 28.8574 -57.1403 482.524 -95.1269 33.7962 -89.809 -966.876 GPRESSAVG: 236900 559.809 -60.8574 24.7033 -60.7347 492.03 -105.198 40.1749 -95.9937 -968.319 ENERGY: 236900 6420.8218 12114.4851 5123.1380 243.3953 -113648.5353 1075.4924 1.0228 0.0000 35181.1091 -53489.0707 308.2350 -88670.1798 -53307.0607 307.4306 -12521.2777 -241.3750 456244.3508 25.9873 27.8402 SMD 237000 -9.51009 -11.6881 4.83359 0 0 -126.84 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 237000 -12034.4 -153.096 255.993 -153.096 -11346.5 -24.5574 257.652 -32.7696 -12358 GPRESSURE: 237000 184.225 -116.036 251.213 -193.272 1089.82 36.9833 271.766 109.161 -720.843 PRESSAVG: 237000 486.298 15.1097 106.93 15.1097 657.955 4.46148 111.81 0.46435 -1121.64 GPRESSAVG: 237000 485.322 9.21627 110.813 23.1869 653.759 5.55752 106.966 9.55792 -1120.07 TIMING: 237000 CPU: 5497.23, 0.0232707/step Wall: 5497.23, 0.0232707/step, 37.2525 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 237000 6358.4012 12155.5003 5055.5219 243.0871 -113976.7017 1406.9378 1.3668 0.0000 35138.0412 -53617.8452 307.8577 -88755.8865 -53432.1999 307.5039 -11912.9548 184.4022 455339.7748 7.5363 6.3377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 237000 WRITING COORDINATES TO DCD FILE AT STEP 237000 WRITING COORDINATES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART VELOCITIES SMD 237100 -9.38322 -11.726 4.83878 0 0 -127.27 PRESSURE: 237100 -11143.9 76.1313 -67.732 76.1313 -12007.1 295.064 -64.7013 294.769 -12854.3 GPRESSURE: 237100 851.253 311.005 -179.944 171.013 486.955 222.146 -126.964 229.906 -891.031 PRESSAVG: 237100 646.051 -15.849 20.4195 -15.849 684.118 -2.21918 22.4788 -5.48187 -1250.59 GPRESSAVG: 237100 648.897 -24.5309 29.4398 -13.1386 686.55 -1.77608 23.3352 -15.2751 -1250.62 ENERGY: 237100 6230.0237 12229.1470 5056.5916 232.7396 -113847.8905 1258.1081 1.1889 0.0000 35175.4718 -53664.6199 308.1856 -88840.0916 -53474.2688 307.5667 -12001.7825 149.0589 453712.3008 26.5251 28.2743 SMD 237200 -9.58133 -11.699 4.82767 0 0 -126.568 PRESSURE: 237200 -11910 -44.9777 -79.786 -44.9777 -12749.5 277.087 -75.8579 286.604 -13061.9 GPRESSURE: 237200 475.93 90.8347 -45.3874 38.9165 -202.596 86.3493 -291.648 272.323 -995.135 PRESSAVG: 237200 644.233 -5.57746 -20.744 -5.57746 537.38 12.2622 -15.954 15.2371 -1211.37 GPRESSAVG: 237200 651.283 -2.62145 -28.4515 1.79105 539.111 5.95817 -29.3405 22.6621 -1206.24 ENERGY: 237200 6424.5431 12214.6156 5045.2219 247.1711 -113627.4367 978.4169 1.2768 0.0000 35048.1299 -53668.0614 307.0699 -88716.1913 -53480.6238 307.3437 -12573.7645 -240.6002 454013.7358 -9.9184 -5.2821 SMD 237300 -10.0372 -11.6358 4.87719 0 0 -130.078 PRESSURE: 237300 -11601.9 65.6328 -261.259 65.6328 -11874.2 233.974 -256.023 240.95 -13186.7 GPRESSURE: 237300 773.726 24.5996 -34.7702 122.722 448.725 146.482 36.4142 262.409 -1021.73 PRESSAVG: 237300 665.451 38.3756 -38.126 38.3756 567.588 77.6095 -36.3335 86.8817 -1097.95 GPRESSAVG: 237300 659.959 47.4446 -45.3353 23.146 562.341 82.6061 -16.2265 81.2288 -1097.66 ENERGY: 237300 6375.8863 12171.3348 5120.6775 253.1471 -113821.1611 1235.3343 1.7830 0.0000 35055.7103 -53607.2880 307.1363 -88662.9983 -53425.6394 306.9381 -12220.9308 66.9059 454251.4310 45.0286 41.5480 SMD 237400 -10.6057 -12.0696 4.72866 0 0 -119.828 PRESSURE: 237400 -11543.4 305.983 -252.649 305.983 -12214.8 48.7379 -245.477 50.4172 -13152.4 GPRESSURE: 237400 715.357 160.152 -74.5801 283.828 158.377 -9.09921 -86.9277 79.9918 -1029.59 PRESSAVG: 237400 699.009 118.691 -112.492 118.691 396.017 93.4442 -104.532 98.8651 -1122.38 GPRESSAVG: 237400 701.377 109.073 -96.9941 120.604 398.083 93.8998 -105 103.396 -1126.99 ENERGY: 237400 6313.0160 12211.3650 5032.4062 250.8519 -113602.6548 980.3739 0.9141 0.0000 35166.7481 -53646.9796 308.1092 -88813.7277 -53462.6263 307.1840 -12303.5280 -51.9516 455129.4458 -9.1166 -9.1768 SMD 237500 -10.0402 -12.0731 4.59816 0 0 -110.83 PRESSURE: 237500 -11992.6 238.209 64.037 238.209 -12537.1 157.168 68.8662 154.69 -13312.2 GPRESSURE: 237500 512.882 -57.7498 25.7156 30.7991 42.1819 144.31 239.753 121.719 -1341.78 PRESSAVG: 237500 587.766 10.0785 -21.2599 10.0785 555.607 120.542 -12.7177 119.989 -1102.95 GPRESSAVG: 237500 586.057 14.5943 -32.8487 6.05859 562.693 120.443 -26.0936 119.325 -1111.59 ENERGY: 237500 6421.8859 12190.3550 4991.9034 265.6115 -113608.8264 1022.0992 0.5637 0.0000 35087.1838 -53629.2240 307.4121 -88716.4078 -53450.5066 307.8353 -12614.0026 -262.2383 454848.8768 13.4751 12.3872 SMD 237600 -9.71943 -12.1119 4.62341 0 0 -112.654 PRESSURE: 237600 -12255.2 129.539 -418.758 129.539 -11337.3 51.8864 -413.803 51.2968 -13288.6 GPRESSURE: 237600 773.953 -32.749 -113.1 -25.0535 942.538 46.1556 -32.781 76.9666 -1038.73 PRESSAVG: 237600 581.466 -35.6976 -86.6035 -35.6976 521.216 52.2273 -80.9377 50.6406 -1105.38 GPRESSAVG: 237600 587.913 -41.2898 -80.9069 -29.98 522.551 60.918 -69.2407 39.0932 -1102.65 ENERGY: 237600 6371.2653 12237.5176 4969.0847 245.8327 -113905.2560 1272.7829 0.8123 0.0000 35207.0616 -53600.8990 308.4624 -88807.9606 -53417.9208 307.8849 -12293.6917 225.9190 454148.1527 -0.9008 2.6056 SMD 237700 -10.3553 -11.8845 4.9279 0 0 -133.879 PRESSURE: 237700 -11800.7 274.355 -162.175 274.355 -11760.5 -215.663 -159.394 -211.163 -13279.2 GPRESSURE: 237700 677.762 75.5796 22.5399 40.2472 719.987 -81.2902 -100.299 -33.0728 -1189.31 PRESSAVG: 237700 452.384 75.7128 -97.8714 75.7128 618.6 1.94699 -94.6095 2.30703 -1124.65 GPRESSAVG: 237700 444.797 81.1029 -100.586 75.6534 604.352 2.6123 -92.7773 11.3261 -1115.24 ENERGY: 237700 6353.8175 12218.2528 4986.0530 261.5270 -113761.2236 1065.5991 1.5280 0.0000 35343.1963 -53531.2497 309.6551 -88874.4461 -53341.2761 308.8345 -12280.0868 69.4786 455515.8940 -17.8890 -22.0312 SMD 237800 -10.4127 -11.4531 5.03248 0 0 -141.215 PRESSURE: 237800 -11430.6 336.029 -40.6361 336.029 -12173.2 -168.049 -37.0289 -165.778 -12860.9 GPRESSURE: 237800 661.61 106.972 45.456 41.8127 195.107 109.399 109.536 -7.69562 -1043.23 PRESSAVG: 237800 539.482 65.0008 -13.8578 65.0008 537.208 -37.6287 -6.77521 -33.6573 -1072.76 GPRESSAVG: 237800 537.667 69.7485 -20.8905 71.3405 544.661 -46.2395 -4.50117 -31.2124 -1079.46 ENERGY: 237800 6374.1271 12242.6323 4983.6893 262.3718 -113476.9820 920.8161 1.7586 0.0000 35103.8478 -53587.7391 307.5581 -88691.5868 -53399.1787 308.0207 -12154.8673 -62.1725 455158.6521 1.3109 0.9553 SMD 237900 -10.2495 -11.4155 4.63132 0 0 -113.412 PRESSURE: 237900 -12043.5 -53.3189 -441.875 -53.3189 -11915.8 -50.3191 -446.989 -54.3944 -12832.7 GPRESSURE: 237900 498.159 -53.1743 -125.445 -93.7736 220.961 -42.9488 -162.247 -1.99952 -1036.29 PRESSAVG: 237900 619.537 51.8067 -92.1365 51.8067 493.782 -2.44409 -92.4309 -2.61515 -1059.95 GPRESSAVG: 237900 626.123 46.3124 -81.9174 54.3245 489.446 3.16836 -105.443 -4.1629 -1052.21 ENERGY: 237900 6414.6416 12285.0674 5050.8118 250.5789 -113661.9112 1137.3932 0.5612 0.0000 34991.9619 -53530.8952 306.5778 -88522.8571 -53348.9266 307.6453 -12263.9997 -105.7220 454884.0582 17.7888 21.1184 SMD 238000 -10.9 -11.9726 4.90218 0 0 -132.301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 238000 -12334.8 -79.4297 -16.7457 -79.4297 -12209 -215.769 -24.046 -218.993 -13651.2 GPRESSURE: 238000 489.992 -89.7289 -32.439 85.9809 244.721 -89.1367 155.249 -90.9565 -1737.05 PRESSAVG: 238000 612.171 -15.7301 -124.052 -15.7301 397.656 12.9525 -129.631 9.34539 -1073.66 GPRESSAVG: 238000 614.818 -17.8343 -132.936 -18.1143 393.652 1.27585 -111.035 6.71591 -1075.54 TIMING: 238000 CPU: 5520.48, 0.0232467/step Wall: 5520.48, 0.0232467/step, 37.2076 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 238000 6396.0558 12224.1638 5045.7313 240.9097 -113684.9538 1055.4118 1.2410 0.0000 35177.5165 -53543.9239 308.2035 -88721.4403 -53359.4762 308.8422 -12731.6557 -334.1116 455436.2816 -21.2773 -22.3559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 238000 WRITING COORDINATES TO DCD FILE AT STEP 238000 WRITING COORDINATES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART VELOCITIES SMD 238100 -11.1875 -12.3251 4.69649 0 0 -118.079 PRESSURE: 238100 -12410.5 -79.9895 151.507 -79.9895 -11816.3 -215.557 135.332 -216.286 -13274 GPRESSURE: 238100 318.493 65.7809 125.297 13.072 824.614 -263.557 114.038 -145.902 -1284.36 PRESSAVG: 238100 573.412 -29.5741 -16.0524 -29.5741 502.078 -40.9205 -31.3842 -42.1742 -1086.35 GPRESSAVG: 238100 572.369 -34.47 -13.1757 -24.4079 509.637 -37.9468 -39.0687 -45.6233 -1086.82 ENERGY: 238100 6419.2090 12123.5112 5000.3039 245.1829 -113792.5686 1265.1374 1.6057 0.0000 35187.4728 -53550.1457 308.2908 -88737.6185 -53367.2905 308.1264 -12500.2488 -47.0850 455428.4992 -3.6189 -1.6045 SMD 238200 -10.706 -12.4536 4.56482 0 0 -109 PRESSURE: 238200 -12236 204.245 -125.797 204.245 -11761.8 425.767 -137.608 427.919 -13746.6 GPRESSURE: 238200 354.752 -129.192 18.2669 -75.3989 345.183 267.573 193.903 223.547 -1412.98 PRESSAVG: 238200 549.787 -14.1924 8.42154 -14.1924 506.032 -41.5777 -3.5328 -39.5462 -1127.92 GPRESSAVG: 238200 550.218 -12.3413 6.80463 -16.6505 497.339 -44.7413 -4.31466 -35.1814 -1130.09 ENERGY: 238200 6406.3674 12203.6996 5011.1362 231.6702 -113442.9235 1140.4639 1.2081 0.0000 34859.4302 -53588.9479 305.4166 -88448.3781 -53401.7602 307.4572 -12581.4375 -237.6816 456109.3634 -24.0349 -27.5099 SMD 238300 -10.5074 -12.2801 4.84722 0 0 -128.69 PRESSURE: 238300 -11679.9 503.528 -312.34 503.528 -11372.8 403.921 -322.793 405.153 -12580.4 GPRESSURE: 238300 911.92 131.532 -155.207 149.97 766.584 200.345 -160.485 191.582 -502.502 PRESSAVG: 238300 578.596 66.1828 24.8516 66.1828 505.84 -2.94595 11.2102 -1.78165 -1104.61 GPRESSAVG: 238300 573.462 59.7991 23.7475 58.1371 515.617 7.72268 5.76026 0.691983 -1104.77 ENERGY: 238300 6435.9819 12124.0210 5055.3013 239.6881 -113791.1982 1252.5772 1.1238 0.0000 35178.0361 -53504.4689 308.2081 -88682.5050 -53322.3040 307.5305 -11877.6979 392.0007 454319.1965 -6.7246 -5.2312 SMD 238400 -10.6476 -11.8994 4.67108 0 0 -116.522 PRESSURE: 238400 -11841.1 198.352 55.7357 198.352 -11576.4 35.0278 53.2406 35.4955 -13437.4 GPRESSURE: 238400 612.052 -72.3349 -15.6409 126.505 569.279 -32.6592 -1.77924 236.611 -1272.66 PRESSAVG: 238400 535.058 64.7969 -30.3512 64.7969 580.505 -33.2378 -36.1889 -30.8791 -1176.47 GPRESSAVG: 238400 539.422 81.7433 -24.4069 68.4622 574.387 -30.6866 -33.084 -36.9328 -1169.97 ENERGY: 238400 6446.9546 12162.2564 5012.1061 242.7891 -113787.3531 1199.1096 1.0833 0.0000 35266.9521 -53456.1019 308.9871 -88723.0540 -53273.2165 308.3685 -12284.9717 -30.4415 454763.4265 -20.3035 -18.7202 SMD 238500 -10.6715 -11.4038 4.92465 0 0 -134.209 PRESSURE: 238500 -11801.5 -79.6526 22.49 -79.6526 -11840.6 -38.7688 23.5905 -30.0914 -12932.8 GPRESSURE: 238500 703.165 28.2683 172.635 -173.177 428.234 45.1653 59.5133 -93.213 -689.488 PRESSAVG: 238500 617.551 80.5146 -48.736 80.5146 512.416 105.222 -48.5827 108.409 -1134.21 GPRESSAVG: 238500 613.501 86.3652 -47.0914 76.3032 518.958 101.083 -53.2573 111.699 -1137.11 ENERGY: 238500 6370.5106 12116.5845 4963.8652 237.5498 -113393.5295 1062.4229 2.5605 0.0000 35216.6000 -53423.4359 308.5459 -88640.0359 -53242.7450 308.2874 -12191.6524 147.3035 455075.7657 -1.4132 -1.5515 SMD 238600 -10.4178 -11.3679 5.24325 0 0 -156.415 PRESSURE: 238600 -11953.9 55.0582 -178.741 55.0582 -11825.6 -63.6362 -174.186 -56.7903 -13067 GPRESSURE: 238600 383.582 150.624 -129.349 -4.00537 334.743 -27.5138 -54.3968 -92.2742 -1147.86 PRESSAVG: 238600 692.986 54.3272 -63.6242 54.3272 436.261 69.0084 -60.6764 79.043 -1125.29 GPRESSAVG: 238600 688.346 48.7568 -68.7513 59.7121 428.364 70.8313 -52.5148 76.3812 -1127.88 ENERGY: 238600 6427.1260 12221.8899 4991.8468 243.0340 -113416.8434 1064.7111 2.6602 0.0000 35111.2426 -53354.3329 307.6229 -88465.5754 -53173.6188 307.6101 -12282.1641 -143.1794 455068.4642 1.3197 -3.7233 SMD 238700 -10.0191 -12.1827 4.77854 0 0 -124.196 PRESSURE: 238700 -11857.8 -172.178 -145.158 -172.178 -11698.1 -11.4453 -135.058 -7.02053 -12798.1 GPRESSURE: 238700 561.529 -267.267 -34.1107 -158.331 433.007 252.829 -44.4913 125.887 -968.486 PRESSAVG: 238700 661.569 95.41 24.4346 95.41 484.204 189.669 30.489 195.423 -1142.15 GPRESSAVG: 238700 674.724 89.7238 22.5921 93.8011 488.099 184.595 34.6123 202.066 -1144.78 ENERGY: 238700 6354.0604 12345.3136 5022.5570 245.6681 -113595.7486 1238.3032 1.4326 0.0000 34977.9610 -53410.4528 306.4551 -88388.4138 -53222.7249 308.0903 -12117.9895 8.6834 455493.1055 1.2075 6.0135 SMD 238800 -10.0802 -12.2522 4.90055 0 0 -132.743 PRESSURE: 238800 -12019.2 12.065 352.772 12.065 -12373 377.739 362.307 387.506 -13200.8 GPRESSURE: 238800 206.344 122.088 444.849 46.7805 16.0052 299.297 223.239 351.551 -1224.6 PRESSAVG: 238800 673.409 24.6599 102.627 24.6599 525.712 127.106 112.582 135.521 -1158.99 GPRESSAVG: 238800 664.806 28.6172 104.569 29.7417 524.518 129.835 95.8352 135.015 -1157.87 ENERGY: 238800 6391.6534 12341.9925 5028.7477 259.3135 -113476.2810 1054.8421 1.1034 0.0000 35120.6454 -53277.9831 307.7053 -88398.6285 -53091.4497 308.2845 -12531.0229 -334.0846 456105.4836 13.3762 10.4855 SMD 238900 -10.0582 -11.5684 5.20822 0 0 -154.19 PRESSURE: 238900 -11945.9 127.873 -30.2394 127.873 -11670.1 383.501 -31.8062 391.706 -12936.2 GPRESSURE: 238900 309.546 -12.4354 118.886 12.8502 496.171 369.175 -7.31201 292.384 -971.175 PRESSAVG: 238900 473.722 46.2931 69.2808 46.2931 445.135 88.28 71.7695 98.5665 -973.692 GPRESSAVG: 238900 476.206 43.5768 64.9668 47.4866 441.795 92.3275 82.4798 87.4943 -974.305 ENERGY: 238900 6363.5405 12152.2003 5083.5941 273.1890 -113438.1730 1264.7309 1.2436 0.0000 35007.0756 -53292.5989 306.7102 -88299.6746 -53110.1414 308.1322 -12184.0779 -55.1527 455509.4012 -18.2783 -18.7679 SMD 239000 -9.81652 -11.214 4.60298 0 0 -112.207 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 239000 -11844.8 188.09 -5.84215 188.09 -11352.4 189.625 -2.64615 202.863 -12852.3 GPRESSURE: 239000 477.798 155.666 120.374 267.43 903.604 327.466 149.368 151.949 -941.932 PRESSAVG: 239000 517.494 13.4693 38.9739 13.4693 594.131 52.8178 40.8735 62.8439 -1024.76 GPRESSAVG: 239000 521.969 9.06932 57.6065 -0.757684 599.465 45.0662 35.8461 73.3486 -1025.47 TIMING: 239000 CPU: 5543.63, 0.0231473/step Wall: 5543.63, 0.0231473/step, 37.0422 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 239000 6379.8325 12275.5845 5059.0886 246.1113 -113722.9516 1295.8894 0.7056 0.0000 35154.3559 -53311.3837 308.0006 -88465.7396 -53123.1229 308.7693 -12016.4938 146.4902 454521.5856 28.9554 31.9896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 239000 WRITING COORDINATES TO DCD FILE AT STEP 239000 WRITING COORDINATES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART VELOCITIES SMD 239100 -10.0581 -11.3998 4.46855 0 0 -102.937 PRESSURE: 239100 -12076.9 17.6497 -170.162 17.6497 -11311.9 66.0267 -171.612 73.6284 -13157.1 GPRESSURE: 239100 355.402 -94.7828 -45.093 -51.1587 821.482 293.023 -98.7619 146.001 -999.196 PRESSAVG: 239100 509.803 -26.1873 80.0907 -26.1873 620.197 115.873 81.3768 123.196 -1133.22 GPRESSAVG: 239100 512.752 -26.8018 66.9326 -14.8 608.769 117.722 87.1714 114.549 -1133.36 ENERGY: 239100 6328.6391 12132.1449 5045.4918 264.1225 -113421.9050 1175.1844 0.5466 0.0000 35150.9078 -53324.8679 307.9704 -88475.7757 -53137.5488 308.0641 -12181.9863 59.2295 454672.8096 -1.0740 -3.9448 SMD 239200 -10.516 -11.1799 4.78238 0 0 -124.811 PRESSURE: 239200 -11470.7 -106.97 -94.5474 -106.97 -11671 246.626 -101.512 258.243 -13047.2 GPRESSURE: 239200 817.144 -216.909 -23.9716 -132.254 880.84 147.002 47.2415 111.234 -970.662 PRESSAVG: 239200 643.901 -27.7604 61.1266 -27.7604 602.159 -15.8182 57.8127 -5.39394 -1249.63 GPRESSAVG: 239200 636.943 -17.4535 64.293 -31.8063 611.882 -9.53085 59.2361 2.56595 -1244.07 ENERGY: 239200 6544.5026 12173.7826 5013.0175 252.3455 -113539.2638 1358.5276 0.4648 0.0000 34791.6463 -53404.9770 304.8228 -88196.6233 -53229.0142 307.9037 -12062.9743 242.4409 454009.2001 -1.1896 1.5866 SMD 239300 -10.6623 -10.9147 5.44009 0 0 -170.577 PRESSURE: 239300 -11452.8 174.108 156.448 174.108 -11605 77.8844 145.926 100.096 -12845.4 GPRESSURE: 239300 793.339 133.306 157.015 203.158 628.089 -60.1564 84.9028 201.368 -956.955 PRESSAVG: 239300 650.086 107.908 34.4719 107.908 428.937 35.6717 28.3384 50.4784 -1144.54 GPRESSAVG: 239300 644.081 90.6007 23.8342 99.9357 435.691 38.1827 29.3793 51.4575 -1144.09 ENERGY: 239300 6446.7965 12256.8789 5040.4934 247.5218 -113434.5057 1050.9363 1.0959 0.0000 34988.4513 -53402.3317 306.5470 -88390.7830 -53218.9238 306.8863 -11967.7264 154.8247 454925.4942 -21.8389 -21.4395 SMD 239400 -10.3103 -11.0478 5.0424 0 0 -143.016 PRESSURE: 239400 -11987.2 293.268 110.396 293.268 -11946.2 130.72 100.446 145.706 -13221.5 GPRESSURE: 239400 445.12 235.646 248.965 45.8557 388.334 44.101 180.469 99.6256 -1193.22 PRESSAVG: 239400 585.578 90.1108 75.3927 90.1108 574.167 65.5824 66.2341 85.0854 -1171.54 GPRESSAVG: 239400 597.616 101.929 82.9697 85.1327 571.02 64.8191 62.6689 80.2304 -1164.76 ENERGY: 239400 6317.9908 12230.9466 5016.0831 246.4989 -113657.7466 1272.3632 0.9929 0.0000 35188.5754 -53384.2957 308.3004 -88572.8711 -53197.6468 308.0020 -12384.9575 -119.9210 454063.9143 -3.9318 1.2928 SMD 239500 -10.199 -11.5467 4.56986 0 0 -110.254 PRESSURE: 239500 -11757.5 329.357 366.319 329.357 -12440.8 55.6971 358.691 74.5445 -13400.2 GPRESSURE: 239500 648.392 133.139 320.505 224.226 111.537 -241.896 263.169 -3.39022 -1195.05 PRESSAVG: 239500 737.333 79.3911 119.504 79.3911 413.713 106.283 111.972 123.54 -1053.01 GPRESSAVG: 239500 734.783 82.7911 117.978 82.0294 409.282 101.329 118.868 125.463 -1063.92 ENERGY: 239500 6444.2154 12248.7543 5070.3887 256.0959 -113431.3465 985.6229 1.8750 0.0000 35104.8540 -53319.5403 307.5669 -88424.3943 -53136.1798 308.1565 -12532.8463 -145.0412 454038.6977 32.6793 26.7151 SMD 239600 -10.1818 -11.7796 4.83021 0 0 -128.412 PRESSURE: 239600 -11784.5 239.982 -152.766 239.982 -11843.1 438.722 -158.473 453.385 -12690.8 GPRESSURE: 239600 750.757 169.622 -109.973 196.914 813.683 190.295 13.2913 479.275 -720.636 PRESSAVG: 239600 637.575 66.7733 64.1363 66.7733 445.89 11.5653 56.2387 29.82 -1119.28 GPRESSAVG: 239600 627.934 58.2382 70.5672 69.9962 456.079 7.50625 50.2348 37.8388 -1117.4 ENERGY: 239600 6407.7399 12336.6794 5025.3077 242.2707 -113877.4009 1396.5140 1.7057 0.0000 35086.1518 -53381.0318 307.4030 -88467.1836 -53194.6507 308.4072 -12106.1202 281.2680 454038.7304 -11.9391 -11.1286 SMD 239700 -10.0274 -11.8227 5.05038 0 0 -143.779 PRESSURE: 239700 -11810.3 228.56 -19.8327 228.56 -11594.7 -149.218 -21.0577 -135.777 -13374.6 GPRESSURE: 239700 801.528 131.884 107.56 182.407 578.751 64.2805 115.855 57.4394 -1284.37 PRESSAVG: 239700 646.52 94.4982 62.8957 94.4982 522.91 103.18 62.1351 117.638 -1257.16 GPRESSAVG: 239700 657.077 94.339 58.4415 96.0869 515.172 100.971 67.9505 114.108 -1262.12 ENERGY: 239700 6335.0696 12309.0089 4993.4716 246.9413 -113766.1981 1175.0796 1.0875 0.0000 35270.5030 -53435.0365 309.0182 -88705.5395 -53253.8107 308.6564 -12259.8337 31.9714 453985.3803 -29.2429 -29.9567 SMD 239800 -10.3644 -11.7075 4.96044 0 0 -137.599 PRESSURE: 239800 -12136.5 352.902 -268.134 352.902 -11680 61.6751 -270.61 71.9677 -13539.3 GPRESSURE: 239800 400.162 103.917 -105.17 2.15272 406.735 201.438 -7.0353 163.99 -1297 PRESSAVG: 239800 635.168 81.7768 58.0416 81.7768 561.726 64.6115 55.5038 76.3462 -1206.38 GPRESSAVG: 239800 637.469 83.6567 69.2158 84.3036 549.533 67.3735 39.1028 71.8878 -1194.75 ENERGY: 239800 6390.5239 12194.2273 5083.3408 247.9434 -113449.0709 1002.9471 0.5379 0.0000 35077.9671 -53451.5835 307.3313 -88529.5505 -53266.4520 308.1003 -12451.9188 -163.3660 455525.9268 -3.1619 -2.5835 SMD 239900 -10.4653 -11.6306 4.95713 0 0 -137.439 PRESSURE: 239900 -12069.5 217.169 265.542 217.169 -11918.2 80.0394 268.851 88.6281 -13531.2 GPRESSURE: 239900 121.908 -45.4092 126.783 228.529 278.08 66.8509 118.973 340.784 -1325.28 PRESSAVG: 239900 508.299 66.3787 47.8033 66.3787 571.161 68.3233 47.7581 74.3957 -1029.49 GPRESSAVG: 239900 501.011 75.3139 50.0142 70.8432 577.086 64.0779 48.7357 78.2653 -1033.93 ENERGY: 239900 6409.8788 12246.2613 5066.7343 265.2928 -113404.0034 945.1901 0.6105 0.0000 35014.5607 -53455.4748 306.7758 -88470.0356 -53279.1575 308.1267 -12506.2923 -308.4319 455563.6901 16.6561 14.7240 SMDTITLE: TS CURRENT_POSITION FORCE SMD 240000 -10.4101 -11.746 4.97253 0 0 -138.578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 240000 -11180 -107.426 201.367 -107.426 -11049.6 79.3888 196.191 85.5077 -12944.9 GPRESSURE: 240000 874.025 -24.5517 232.548 115.919 1095.38 32.1853 391.44 166.178 -860.78 PRESSAVG: 240000 496.666 20.894 77.9076 20.894 649.941 87.7832 78.2855 94.7178 -1155.28 GPRESSAVG: 240000 495.116 19.7935 53.0456 23.9342 662.214 95.5177 91.3369 91.8915 -1171.57 TIMING: 240000 CPU: 5566.74, 0.0231086/step Wall: 5566.74, 0.0231086/step, 36.9738 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 6344.0600 12262.5508 5050.2176 249.7660 -113745.7667 1261.1109 1.0936 0.0000 35124.9356 -53452.0321 307.7428 -88576.9677 -53267.3617 307.8028 -11724.8143 369.5410 454111.5087 -2.8912 -4.7459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES SMD 240100 -10.2947 -11.7727 4.54344 0 0 -108.835 PRESSURE: 240100 -12104.2 187.862 212.38 187.862 -11536.3 575.95 207.134 574.885 -13649.6 GPRESSURE: 240100 202.611 5.53376 294.908 148.275 506.798 381.616 215.988 467.675 -1583.34 PRESSAVG: 240100 547.786 59.1749 20.6821 59.1749 575.479 115.923 15.2489 117.371 -1125.11 GPRESSAVG: 240100 550.645 58.287 32.1401 48.652 574.426 116.916 13.7252 113.528 -1115.18 ENERGY: 240100 6401.4540 12293.3452 5030.8602 256.7544 -113797.0129 1114.6884 1.0143 0.0000 35281.2510 -53417.6454 309.1124 -88698.8964 -53232.7032 308.5869 -12430.0492 -291.3112 454935.7974 -0.6131 3.2963 SMD 240200 -10.0526 -11.6933 4.6586 0 0 -116.905 PRESSURE: 240200 -11584.2 238.848 66.4359 238.848 -11380 303.379 58.8246 310.082 -13330.3 GPRESSURE: 240200 643.493 144.171 163.744 154.925 648.649 40.2109 49.957 275.266 -1064.27 PRESSAVG: 240200 570.92 86.5516 143.024 86.5516 511.408 107.611 136.429 110.289 -1089.47 GPRESSAVG: 240200 578.356 82.2192 147.007 90.7036 509.847 101.624 127.7 119.836 -1092.27 ENERGY: 240200 6378.7651 12250.0365 5080.7435 242.2526 -113609.5911 1196.6586 1.1554 0.0000 35065.5051 -53394.4744 307.2221 -88459.9795 -53214.3396 308.6129 -12098.1611 75.9584 454752.2694 -2.3817 -1.3541 LDB: ============= START OF LOAD BALANCING ============== 5615.72 LDB: ============== END OF LOAD BALANCING =============== 5615.72 SMD 240300 -9.62227 -11.5432 5.06477 0 0 -145.195 PRESSURE: 240300 -11926.2 269.861 276.827 269.861 -12290 38.0449 266.867 54.9684 -13151.8 GPRESSURE: 240300 319.786 139.52 281.56 153.805 232.887 -200.239 277.926 118.369 -917.42 PRESSAVG: 240300 538.008 11.3888 108.421 11.3888 637.637 64.0727 99.3651 76.1177 -1118.5 GPRESSAVG: 240300 529.312 11.7302 104.527 14.0377 632.714 61.3095 99.6297 79.2404 -1115.25 ENERGY: 240300 6300.3536 12334.1593 5026.5366 243.3939 -113504.9041 1000.9058 1.5059 0.0000 35147.0686 -53450.9804 307.9368 -88598.0490 -53257.5831 307.6899 -12455.9997 -121.5819 455326.8101 19.0476 15.5916 LDB: ============= START OF LOAD BALANCING ============== 5618.04 LDB: TIME 5618.04 LOAD: AVG 1.53039 MAX 1.57872 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25135 LDB: TIME 5618.04 LOAD: AVG 1.53039 MAX 1.57872 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25135 LDB: ============== END OF LOAD BALANCING =============== 5618.05 SMD 240400 -10.1263 -11.8563 4.84633 0 0 -130.088 PRESSURE: 240400 -12682.3 -17.8248 -34.6891 -17.8248 -11985.2 -300.51 -42.0281 -296.07 -13184.7 GPRESSURE: 240400 109.374 -98.5617 -231.425 156.147 707.57 -242.047 -127.423 -105.908 -1112.02 PRESSAVG: 240400 388.551 -8.54054 112.934 -8.54054 584.112 49.2362 99.7689 57.8 -1016.63 GPRESSAVG: 240400 393.348 -5.66552 105.541 -13.094 589.191 53.2152 105.411 59.9303 -1016.24 ENERGY: 240400 6381.2052 12332.0872 5011.3957 268.4642 -113711.9369 1120.0726 0.3834 0.0000 35228.7200 -53369.6085 308.6521 -88598.3286 -53184.5314 308.5482 -12617.4366 -98.3602 454346.6695 -14.6569 -11.2337 SMD 240500 -11.0282 -12.3232 4.80245 0 0 -127.108 PRESSURE: 240500 -12001.1 -67.052 269.127 -67.052 -11529.8 175.11 270.554 180.381 -13049.4 GPRESSURE: 240500 441.252 112.064 207.348 43.3711 889.453 279.73 367.559 445.177 -1146.16 PRESSAVG: 240500 491.219 -30.1394 158.954 -30.1394 630.241 55.3681 158.833 63.82 -1122.66 GPRESSAVG: 240500 491.481 -28.7789 157.663 -33.2796 616.668 62.6451 155.92 51.5572 -1127.43 ENERGY: 240500 6358.7224 12223.9374 5024.6627 234.7159 -113467.9537 1177.9982 0.8157 0.0000 35153.1984 -53293.9032 307.9905 -88447.1015 -53113.4140 308.0027 -12193.4185 61.5139 454842.4729 -0.3994 -6.4276 SMD 240600 -10.8877 -12.1914 4.67028 0 0 -117.994 PRESSURE: 240600 -11896 -180.096 15.1664 -180.096 -11736.9 172.413 13.3159 169.602 -13159.7 GPRESSURE: 240600 257.062 2.71222 -70.1682 -177.885 445.709 291.542 -194.385 166.537 -1289.47 PRESSAVG: 240600 478.114 -0.960039 81.7464 -0.960039 635.548 12.2847 81.8042 16.6946 -1060.44 GPRESSAVG: 240600 472.477 -10.1415 97.8453 4.10536 636.171 11.5553 77.6459 21.2779 -1061.36 ENERGY: 240600 6312.6518 12337.6940 5007.3565 247.0341 -113390.9812 1218.1052 1.6378 0.0000 35082.8010 -53183.7008 307.3737 -88266.5018 -52994.5027 308.0753 -12264.2236 -195.5656 455647.5847 17.7404 15.7628 SMD 240700 -10.2974 -11.6455 4.72052 0 0 -121.555 PRESSURE: 240700 -11739.4 74.766 -22.4878 74.766 -11953.4 63.9993 -27.2312 53.0928 -12998.8 GPRESSURE: 240700 517.9 -18.4335 -57.9921 41.3018 428.735 102.423 -54.6878 159.916 -1097.99 PRESSAVG: 240700 425.248 66.6435 102.652 66.6435 522.935 30.1839 100.444 22.135 -1048.73 GPRESSAVG: 240700 428.844 80.2181 89.6062 61.7134 530.411 29.0687 101.393 16.7524 -1048.78 ENERGY: 240700 6301.8838 12256.0305 5046.5859 242.5536 -113378.6573 1014.0628 1.2327 0.0000 35361.4374 -53154.8707 309.8149 -88516.3081 -52965.0764 308.5957 -12230.5502 -50.4513 455735.1342 -33.5154 -29.8418 SMD 240800 -10.9359 -11.6462 5.26963 0 0 -159.776 PRESSURE: 240800 -11506.5 407.769 177.781 407.769 -11684.6 449.547 175.652 437.744 -13151.7 GPRESSURE: 240800 760.55 251.927 170.74 266.779 498.236 419.663 -8.49105 215.311 -1027.91 PRESSAVG: 240800 543.068 97.2596 47.8289 97.2596 504.803 45.3424 43.9669 36.3744 -1051.81 GPRESSAVG: 240800 543.826 85.6138 48.0281 98.2925 502.908 38.9677 51.8456 38.9868 -1046.25 ENERGY: 240800 6351.9842 12226.8224 5068.3265 244.8753 -113469.3333 1077.7114 1.3676 0.0000 35357.6072 -53140.6387 309.7814 -88498.2459 -52948.5214 309.1405 -12114.2619 76.9573 456012.5334 -1.3138 0.1617 SMD 240900 -11.0979 -11.5907 5.23153 0 0 -157.198 PRESSURE: 240900 -11277.2 388.195 137.495 388.195 -11567.1 48.6719 133.349 36.8595 -14016.8 GPRESSURE: 240900 710.215 279.879 -154.246 225.24 326.962 -37.347 -193.472 57.4527 -1747.74 PRESSAVG: 240900 708.965 189.612 32.1825 189.612 487.485 142.827 29.7182 130.45 -1196.96 GPRESSAVG: 240900 702.956 196.476 41.5966 184.602 484.59 144.083 18.7906 127.794 -1192.65 ENERGY: 240900 6280.1710 12425.1877 5021.8031 244.3120 -113210.1333 933.4483 1.2504 0.0000 35138.4506 -53165.5103 307.8612 -88303.9609 -52972.2756 308.6416 -12287.0309 -236.8529 456128.2621 -0.1691 -1.7017 SMD 241000 -10.4123 -11.8299 5.12457 0 0 -149.836 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 241000 -11542.4 63.5113 -87.5347 63.5113 -11836.1 -63.5509 -81.8434 -74.1032 -13302.7 GPRESSURE: 241000 595.669 -26.3063 -94.7229 195.584 433.261 -6.84069 -176.288 -97.4348 -1265.77 PRESSAVG: 241000 574.067 155.619 97.732 155.619 534.912 81.7452 97.4145 71.8487 -1109.89 GPRESSAVG: 241000 581.032 144 107.73 164.901 543.533 78.0662 95.7449 81.2623 -1109.86 TIMING: 241000 CPU: 5589.88, 0.023147/step Wall: 5589.88, 0.023147/step, 37.0288 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 241000 6335.3812 12274.5315 5074.7710 262.5074 -113299.5373 1046.6495 1.0252 0.0000 35165.5178 -53139.1537 308.0984 -88304.6715 -52956.2222 308.4874 -12227.0820 -78.9479 456889.6261 -0.3048 4.9018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 241000 WRITING COORDINATES TO DCD FILE AT STEP 241000 WRITING COORDINATES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART VELOCITIES SMD 241100 -9.84963 -12.1716 4.93041 0 0 -136.416 PRESSURE: 241100 -11504.4 104.071 -110.199 104.071 -11677.6 -39.1093 -105.575 -45.8945 -13509.7 GPRESSURE: 241100 690.805 -107.043 132.608 -197.985 539.661 7.16476 103.701 -77.0291 -1457.93 PRESSAVG: 241100 628.127 118.045 49.8879 118.045 550.662 45.1798 54.0224 35.3609 -1168.37 GPRESSAVG: 241100 622.007 111.809 34.9825 114.612 554.936 53.5819 69.4539 34.7789 -1175 ENERGY: 241100 6322.3311 12398.9200 5043.9405 233.2875 -113623.3521 1328.4215 0.5226 0.0000 35206.7852 -53089.1437 308.4600 -88295.9288 -52908.7607 309.4583 -12230.5554 -75.8209 456827.0007 3.4741 0.6487 SMD 241200 -9.82876 -11.9159 5.05971 0 0 -145.469 PRESSURE: 241200 -11351.5 481.214 -174.757 481.214 -11283.3 53.4089 -173.843 55.097 -12875.8 GPRESSURE: 241200 849.939 91.3573 -65.2473 99.0791 1081.21 -92.5678 -66.9001 -23.9383 -635.964 PRESSAVG: 241200 473.562 181.693 22.819 181.693 569.459 31.9336 23.6312 29.5723 -1110.5 GPRESSAVG: 241200 470.629 199.145 29.6625 180.012 561.815 28.9028 13.9667 17.2947 -1110.94 ENERGY: 241200 6390.8504 12329.5573 5016.3080 246.1150 -113446.3576 1303.6496 1.5443 0.0000 35055.8093 -53102.5237 307.1372 -88158.3330 -52926.1774 309.2590 -11836.8902 431.7271 456288.1595 -22.4921 -26.1665 SMD 241300 -10.6294 -11.6299 5.53331 0 0 -178.444 PRESSURE: 241300 -11568.4 661.02 83.3273 661.02 -12135 123.437 81.9431 110.35 -13368.9 GPRESSURE: 241300 409.463 202.303 141.862 379.904 142.394 90.2718 49.9031 274.019 -1326.62 PRESSAVG: 241300 611.64 62.2366 32.5958 62.2366 641.974 46.9028 33.0614 39.7628 -1224.42 GPRESSAVG: 241300 621.981 61.4932 29.993 69.5771 641.607 41.7161 31.0433 43.1992 -1226.92 ENERGY: 241300 6344.6831 12302.5117 4987.3503 240.9194 -113348.4197 1146.5036 1.7093 0.0000 35193.7962 -53130.9461 308.3462 -88324.7424 -52940.2030 309.3305 -12357.4514 -258.2536 456212.5375 9.7308 12.2233 SMD 241400 -11.1311 -11.8783 5.88865 0 0 -203.202 PRESSURE: 241400 -11760.3 275.184 -108.946 275.184 -12034.4 -108.534 -110.128 -122.825 -13686.6 GPRESSURE: 241400 469.711 75.5085 17.2135 -30.8153 174.707 69.1314 -276.444 -86.3436 -1479.48 PRESSAVG: 241400 578.809 162.519 -19.028 162.519 520.182 20.4805 -22.7899 5.49874 -1130.8 GPRESSAVG: 241400 574.395 158.63 -25.4225 154.342 518.586 22.3918 -15.3411 15.0142 -1121.45 ENERGY: 241400 6419.4621 12204.0891 4991.2163 248.2317 -113372.7711 1085.3445 1.5758 0.0000 35356.3684 -53066.4832 309.7705 -88422.8516 -52885.1441 308.6100 -12493.7640 -278.3542 455967.2699 -10.6018 -9.4881 SMD 241500 -10.9545 -12.3131 5.52763 0 0 -178.188 PRESSURE: 241500 -11168.5 111.314 383.057 111.314 -11740.7 -232.341 381.1 -239.104 -12659.8 GPRESSURE: 241500 855.453 156.532 207.58 111.386 313.923 -100.455 117.46 -201.733 -661.685 PRESSAVG: 241500 522.26 111.829 120.04 111.829 521.062 13.3398 119.913 0.597828 -1004.28 GPRESSAVG: 241500 515.175 114.809 124.243 121.775 518.824 15.3611 111.173 -4.74949 -1002.57 ENERGY: 241500 6342.0563 12305.8705 5061.0822 267.9658 -113389.3264 1116.6674 1.1913 0.0000 35148.9856 -53145.5072 307.9536 -88294.4928 -52960.9215 309.0839 -11856.3196 169.2305 455417.0613 13.0130 10.4753 SMD 241600 -10.9295 -12.3941 5.0378 0 0 -144.225 PRESSURE: 241600 -11538.5 258.887 641.729 258.887 -11354.3 29.5452 640.255 24.0613 -12430 GPRESSURE: 241600 365.753 157.752 474.424 70.4304 674.002 62.2747 209.271 -106.889 -537.242 PRESSAVG: 241600 528.837 18.6057 68.7467 18.6057 475.907 -23.6437 66.9253 -31.0993 -1052.44 GPRESSAVG: 241600 534.169 26.1922 64.4469 16.3686 488.042 -23.4774 77.0168 -45.6104 -1052.19 ENERGY: 241600 6310.4852 12216.8514 5027.9602 260.6737 -113388.6654 1212.3146 1.8233 0.0000 35171.7519 -53186.8052 308.1530 -88358.5571 -53003.0318 308.5870 -11774.2828 167.5045 455222.8422 -15.8993 -9.9928 SMD 241700 -10.6991 -12.6505 5.07878 0 0 -147.141 PRESSURE: 241700 -11994.5 57.9824 67.2415 57.9824 -11725.8 239.495 75.1072 231.855 -12996.8 GPRESSURE: 241700 357.234 -56.1073 52.8439 -89.8306 521.908 152.679 131.805 -47.9977 -870.427 PRESSAVG: 241700 510.963 117.76 84.7024 117.76 492.222 -100.137 87.5996 -105.582 -999.897 GPRESSAVG: 241700 517.453 102.275 89.1286 114.683 492.32 -93.809 78.0947 -91.2687 -1002.58 ENERGY: 241700 6308.4948 12261.2757 5067.2626 259.1619 -113095.0664 782.5490 2.1833 0.0000 35191.7400 -53222.3992 308.3281 -88414.1392 -53038.1345 307.8505 -12239.0322 2.9047 455476.3360 1.0961 2.3994 SMD 241800 -10.5703 -12.7048 5.35381 0 0 -166.32 PRESSURE: 241800 -12455.4 345.091 -8.44634 345.091 -12140.4 269.924 -0.911436 268.339 -13808.5 GPRESSURE: 241800 247.541 147.645 102.725 187.493 89.2804 261.5 114.112 141.349 -1497.65 PRESSAVG: 241800 558.055 64.5033 59.3603 64.5033 587.258 -24.6472 68.4059 -28.529 -1101.79 GPRESSAVG: 241800 563.714 81.548 65.0157 54.0636 586.169 -26.5476 77.0887 -35.4016 -1103.13 ENERGY: 241800 6399.1124 12374.2075 5007.3255 221.7849 -113421.9955 1058.2533 2.2324 0.0000 35085.7623 -53273.3172 307.3996 -88359.0796 -53093.1147 309.1887 -12801.4299 -386.9437 454877.2907 14.5065 15.5858 SMD 241900 -11.0073 -12.0977 4.95363 0 0 -138.585 PRESSURE: 241900 -12074.2 236.331 310.584 236.331 -11786.8 -141.752 310.624 -137.011 -13337.1 GPRESSURE: 241900 461.4 257.956 284.926 259.243 451.715 -141.195 176.572 -51.0809 -1004.35 PRESSAVG: 241900 571.523 -65.7646 150.553 -65.7646 590.839 -56.7628 153.821 -56.6222 -1106.07 GPRESSAVG: 241900 561.63 -64.3776 154.111 -51.123 591.689 -49.6128 146.454 -53.7767 -1106.08 ENERGY: 241900 6433.8949 12359.4218 5009.2946 238.0924 -113506.1804 1198.1238 2.3000 0.0000 34909.7366 -53355.3164 305.8574 -88265.0530 -53169.6684 308.6272 -12399.3528 -30.4120 455332.3028 18.7625 15.7448 SMD 242000 -11.356 -11.537 4.91888 0 0 -136.24 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 242000 -12293.8 48.6213 283.137 48.6213 -11773.2 -406.952 279.479 -398.407 -13514.9 GPRESSURE: 242000 207.798 28.7804 103.287 76.345 302.225 -372.64 168.272 -317.804 -1326.17 PRESSAVG: 242000 517.304 13.9659 230.545 13.9659 528.887 -162.931 227.63 -153.699 -1117.39 GPRESSAVG: 242000 512.391 5.45009 223.385 27.213 523.427 -164.256 227.165 -143.134 -1114.6 TIMING: 242000 CPU: 5613.05, 0.0231658/step Wall: 5613.05, 0.0231658/step, 37.0524 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 242000 6248.3442 12307.3738 5012.3193 248.7749 -113685.1102 1228.2971 1.6123 0.0000 35339.6980 -53298.6906 309.6245 -88638.3886 -53110.4023 307.5477 -12527.3242 -272.0498 456366.7627 -23.7316 -26.2616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 242000 WRITING COORDINATES TO DCD FILE AT STEP 242000 WRITING COORDINATES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART VELOCITIES SMD 242100 -10.9811 -11.7084 5.1229 0 0 -150.484 PRESSURE: 242100 -11712.5 134.032 282.452 134.032 -11525.2 -219.978 275.428 -208.232 -12672 GPRESSURE: 242100 898.379 212.432 134.407 85.7996 850.876 -51.0378 122.792 22.6359 -535.337 PRESSAVG: 242100 471.449 31.2429 177.747 31.2429 421.912 -55.6755 173.917 -43.7654 -894.287 GPRESSAVG: 242100 479.276 31.613 177.257 11.1182 428.185 -64.9771 177.774 -39.1582 -899.953 ENERGY: 242100 6328.0692 12245.9798 4965.4438 238.7820 -113610.1664 1390.5640 1.1339 0.0000 35129.0357 -53311.1579 307.7788 -88440.1937 -53127.5708 308.5904 -11969.9044 404.6394 454621.0636 -0.3087 2.5025 SMD 242200 -10.6538 -12.4065 5.43698 0 0 -172.376 PRESSURE: 242200 -12010.8 -5.73917 470.784 -5.73917 -11959.7 -93.6538 463.897 -91.3973 -13523.2 GPRESSURE: 242200 136.838 126.543 274.153 -26.3319 290.905 93.5341 447.963 118.91 -1021.17 PRESSAVG: 242200 494.907 -42.1938 155.465 -42.1938 528.965 -49.6427 149.806 -41.8968 -1053.83 GPRESSAVG: 242200 483.685 -47.7864 154.557 -37.5226 514.823 -55.5012 151.133 -51.6897 -1042.69 ENERGY: 242200 6376.5658 12238.5156 5052.9922 253.0168 -113647.6324 1322.0363 1.1406 0.0000 35087.6246 -53315.7405 307.4159 -88403.3651 -53138.8156 307.8214 -12497.8851 -197.8103 454308.8228 -9.9848 -14.7268 SMD 242300 -10.7898 -12.6926 5.61402 0 0 -184.746 PRESSURE: 242300 -12377 31.5547 6.09996 31.5547 -11424.3 -229.2 -2.0392 -227.251 -13289.1 GPRESSURE: 242300 31.4068 -59.5823 165.407 61.1718 468.745 -66.0515 79.5074 -136.342 -1142.52 PRESSAVG: 242300 436.996 29.8557 192.97 29.8557 631.757 -22.208 185.849 -20.9394 -1043.96 GPRESSAVG: 242300 435.799 34.7239 198.652 27.622 631.672 -4.40362 184.269 -28.9301 -1050.5 ENERGY: 242300 6302.4299 12359.8217 4992.6805 248.4607 -113454.9389 1171.1432 1.0509 0.0000 35163.3087 -53216.0434 308.0790 -88379.3520 -53034.6983 308.9964 -12363.4394 -214.1214 455451.7606 8.2657 5.6578 SMD 242400 -10.8829 -12.472 5.44263 0 0 -172.908 PRESSURE: 242400 -11728.7 160.622 72.7614 160.622 -10847.2 137.57 64.4634 143.79 -13103.3 GPRESSURE: 242400 613.665 67.9777 114.929 22.9429 1059.59 107.552 282.961 47.5774 -842.66 PRESSAVG: 242400 465.649 70.4571 198.274 70.4571 645.486 -37.1416 189.146 -35.7356 -1079.07 GPRESSAVG: 242400 478.014 76.7286 203.067 69.5072 652.927 -46.4866 191.296 -39.0426 -1083.23 ENERGY: 242400 6311.1146 12204.4729 5032.9152 243.6218 -113468.8033 1245.4168 0.7823 0.0000 35249.7369 -53180.7427 308.8363 -88430.4796 -52990.3746 308.8961 -11893.0526 276.8636 454724.7907 10.6875 15.9022 SMD 242500 -10.4489 -12.3164 4.96354 0 0 -139.691 PRESSURE: 242500 -11613.1 162.177 212.817 162.177 -11862.6 -315.943 204.587 -304.865 -13250.4 GPRESSURE: 242500 590.359 -47.4853 404.329 143.528 201.938 -328.24 240.975 -250.413 -1238.26 PRESSAVG: 242500 440.644 -11.7357 277.345 -11.7357 463.847 -111.886 271.266 -100.237 -1003.82 GPRESSAVG: 242500 436.495 -13.2648 270.178 -9.72061 462.759 -115.251 273.787 -97.4159 -1001.49 ENERGY: 242500 6451.5595 12223.5812 5063.6120 226.7021 -113456.5859 1170.8592 0.6263 0.0000 35143.1602 -53176.4854 307.9025 -88319.6456 -52992.6765 309.0410 -12242.0001 -148.6550 455359.1920 -33.1085 -34.0791 SMD 242600 -10.329 -12.12 4.55385 0 0 -111.295 PRESSURE: 242600 -11377.9 60.0304 302.497 60.0304 -11401.6 209.62 297.03 226.119 -13010.1 GPRESSURE: 242600 820.545 -38.1222 359.618 -64.0143 751.314 -15.7008 335.733 138.431 -1059.07 PRESSAVG: 242600 564.514 6.10092 104.417 6.10092 519.911 -30.8171 100.565 -14.794 -1030.16 GPRESSAVG: 242600 557.2 8.19387 99.5434 2.76482 522.742 -27.7243 99.111 -5.60978 -1033.82 ENERGY: 242600 6321.6673 12158.4156 4971.3098 245.3528 -113179.5803 1143.4738 2.0827 0.0000 35148.0550 -53189.2233 307.9454 -88337.2783 -53004.7236 307.8410 -11929.8621 170.9284 455394.7692 18.0867 15.3733 SMD 242700 -10.3886 -12.1759 5.1231 0 0 -150.915 PRESSURE: 242700 -12260 -78.7277 226.378 -78.7277 -11900.8 244.472 216.349 249.475 -12717.3 GPRESSURE: 242700 -50.7491 -2.09978 106.597 51.6696 449.893 -73.8518 158.35 -68.3111 -1098.52 PRESSAVG: 242700 508.248 -45.6835 234.227 -45.6835 545.89 10.9629 225.47 24.4109 -1108.77 GPRESSAVG: 242700 517.475 -55.3819 232.156 -42.9076 545.567 9.29857 219.461 13.9343 -1104.47 ENERGY: 242700 6414.0061 12174.3486 5015.1266 265.2837 -113247.4001 1215.8567 1.6371 0.0000 35076.4401 -53084.7012 307.3180 -88161.1413 -52896.5940 308.2953 -12292.6818 -233.1266 455762.6520 -18.2120 -13.8109 SMD 242800 -10.5165 -12.0096 5.21551 0 0 -157.405 PRESSURE: 242800 -11376.5 226.407 199.038 226.407 -11285 148.061 189.757 150.619 -12815.3 GPRESSURE: 242800 901.811 81.0146 75.2132 269.552 680.328 5.381 182.385 81.7106 -828.567 PRESSAVG: 242800 440.802 -39.1676 119.176 -39.1676 591.622 30.26 108.993 35.2936 -1047.8 GPRESSAVG: 242800 442.001 -34.1916 127.474 -48.8503 583.198 33.4334 108.606 49.8452 -1046.99 ENERGY: 242800 6412.9025 12211.8034 4990.0093 254.0683 -113587.7986 1455.9057 1.0154 0.0000 35188.1688 -53073.9251 308.2969 -88262.0939 -52889.5703 308.1772 -11825.6082 251.1907 455598.9618 -5.1248 -7.2636 SMD 242900 -10.5237 -11.7669 5.35837 0 0 -167.401 PRESSURE: 242900 -11614.1 38.1056 266.986 38.1056 -11628.6 -171.537 272.045 -169.828 -13510.1 GPRESSURE: 242900 643.232 -103.748 -17.1942 91.4737 454.843 -165.495 -123.076 -156.843 -1502.71 PRESSAVG: 242900 519.408 61.0172 116.372 61.0172 641.629 -53.8273 115.784 -53.482 -1128.74 GPRESSAVG: 242900 518.016 55.9487 125.634 64.0075 644.305 -53.9521 116.505 -58.9979 -1129.97 ENERGY: 242900 6356.0430 12325.9675 5004.1120 240.6523 -113382.8655 1198.5779 0.5037 0.0000 35197.3177 -53059.6915 308.3770 -88257.0092 -52876.2091 308.9015 -12250.9144 -134.8779 457125.6195 10.7655 10.7828 SMD 243000 -10.4269 -11.561 5.68233 0 0 -189.978 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 243000 WRITING COORDINATES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 243000 -12065 226.175 598.899 226.175 -11256.4 1.0266 595.836 10.6101 -13104.7 GPRESSURE: 243000 518.782 -3.85348 439.604 96.4002 829.791 -28.1583 405.285 76.5229 -934.086 PRESSAVG: 243000 630.899 -58.0246 172.932 -58.0246 519.002 35.3138 173.932 44.1937 -1181.88 GPRESSAVG: 243000 642.627 -54.9151 165.189 -51.7648 513.651 41.7221 180.791 42.1543 -1177.35 TIMING: 243000 CPU: 5636.24, 0.0231878/step Wall: 5636.24, 0.0231878/step, 37.0812 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 243000 6349.2729 12313.6420 4938.1074 249.1538 -113468.4299 1259.6881 0.7256 0.0000 35265.1259 -53092.7142 308.9711 -88357.8401 -52906.0517 309.0378 -12142.0348 138.1624 456403.7060 -10.6599 -7.0229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 243000 SMD 243100 -10.2549 -11.7829 4.99182 0 0 -142.072 PRESSURE: 243100 -11792.5 -62.7303 430.635 -62.7303 -12012.4 221.426 421.817 233.648 -13187.8 GPRESSURE: 243100 827.074 -79.5548 269.967 -193.29 216.229 310.382 100.534 31.3746 -1019.46 PRESSAVG: 243100 454.032 85.8898 193.268 85.8898 584.086 147.869 187.527 156.914 -1104.31 GPRESSAVG: 243100 444.18 96.7628 202.841 82.1504 583.003 143.854 181.37 154.83 -1104.55 ENERGY: 243100 6446.8006 12274.5002 4994.1482 244.8676 -113432.8906 1279.7526 0.5315 0.0000 35161.7668 -53030.5230 308.0655 -88192.2899 -52853.0258 309.4428 -12330.9038 7.9466 455975.9014 -22.0641 -25.7897 SMD 243200 -10.2001 -12.1644 5.0266 0 0 -144.558 PRESSURE: 243200 -12347.4 -142.799 547.984 -142.799 -11951.1 231.38 538.063 235.454 -13737.1 GPRESSURE: 243200 262.911 -300.333 347.646 -115.937 229.22 55.1674 326.563 325.671 -1452.53 PRESSAVG: 243200 552.798 -18.6559 189.011 -18.6559 682.267 3.41751 178.441 13.2994 -1128.76 GPRESSAVG: 243200 549.253 -39.9112 168.213 -20.2622 694.752 -2.46024 180.769 19.6517 -1130.79 ENERGY: 243200 6496.7026 12241.9685 5027.1399 236.4282 -112982.3764 867.4152 0.6442 0.0000 35079.3085 -53032.7691 307.3431 -88112.0776 -52851.9126 308.7798 -12678.5265 -320.1332 456742.1160 35.4340 37.7381 SMD 243300 -10.8395 -12.088 5.07624 0 0 -148.076 PRESSURE: 243300 -11902.2 -147.557 356.811 -147.557 -11165.9 -189.794 346.654 -180.017 -12930.8 GPRESSURE: 243300 741.036 49.5063 270.026 -157.408 1041.06 -159.341 172.956 -173.278 -925.399 PRESSAVG: 243300 540.505 12.398 71.706 12.398 614.314 -47.4969 61.2 -40.112 -1104.15 GPRESSAVG: 243300 539.436 29.4924 89.606 11.346 607.034 -38.1931 57.4583 -47.4352 -1109.26 ENERGY: 243300 6496.3797 12395.2149 5033.8258 242.8409 -113906.7623 1552.5079 0.9332 0.0000 35218.3964 -52966.6636 308.5617 -88185.0600 -52785.8878 309.6159 -11999.6281 285.5658 455591.2257 16.8893 12.4037 SMD 243400 -10.8296 -12.2 4.8401 0 0 -131.739 PRESSURE: 243400 -12125.9 222.204 163.522 222.204 -11850.1 -322.592 161.874 -318.283 -13328.2 GPRESSURE: 243400 249.512 292.572 -0.708917 341.043 254.451 -168.396 125.611 -337.978 -1272.71 PRESSAVG: 243400 553.504 -18.4488 93.6791 -18.4488 551.533 -59.0339 87.1852 -54.5999 -1148.26 GPRESSAVG: 243400 551.158 -24.9416 75.8975 -18.505 549.863 -64.8796 88.5416 -46.1784 -1146.71 ENERGY: 243400 6396.6479 12131.2114 5043.4109 253.1832 -113257.5042 953.1429 0.5653 0.0000 35526.5583 -52952.7842 311.2616 -88479.3426 -52762.2476 310.2052 -12434.7278 -256.2481 456238.7422 -14.4075 -15.2295 SMD 243500 -10.9238 -12.3672 4.97593 0 0 -141.246 PRESSURE: 243500 -12172.7 -85.0918 -29.8879 -85.0918 -11309.3 187.412 -23.4142 191.582 -14388 GPRESSURE: 243500 -5.88518 -133.097 147.568 -166.045 513.589 -86.505 -124.197 -101.703 -2138.55 PRESSAVG: 243500 506.206 105.802 87.2055 105.802 598.911 -125.413 90.3824 -124.727 -1093.11 GPRESSAVG: 243500 506.294 97.7468 90.6524 111.802 600.414 -116.917 91.5606 -134.83 -1085.02 ENERGY: 243500 6406.6271 12370.8191 5053.3449 224.1964 -113265.8924 1004.4399 0.2468 0.0000 35204.9619 -53001.2563 308.4440 -88206.2182 -52816.3667 309.7971 -12623.3325 -543.6160 456557.2875 4.0010 7.2283 SMD 243600 -10.7991 -12.1417 5.16807 0 0 -154.665 PRESSURE: 243600 -10987.8 -103.96 241.321 -103.96 -11168.3 289.114 242.632 295.095 -12868.6 GPRESSURE: 243600 1079.59 -98.0433 7.05679 44.7006 925.03 66.5744 307.603 70.6893 -914.775 PRESSAVG: 243600 585.083 24.789 -28.7186 24.789 643.984 -92.7081 -25.9893 -88.0973 -1253.91 GPRESSAVG: 243600 580.951 26.1643 -22.9734 15.4354 650.085 -100.656 -24.7738 -84.5491 -1257.15 ENERGY: 243600 6388.1681 12327.9288 5075.4662 241.3204 -113665.7789 1424.2027 0.0952 0.0000 35161.0452 -53047.5523 308.0592 -88208.5975 -52861.9713 308.7304 -11674.9182 363.2816 456014.1460 -8.2823 -8.7046 SMD 243700 -10.2084 -11.7636 5.12252 0 0 -151.57 PRESSURE: 243700 -11671.6 226.987 -136.055 226.987 -11779.8 -72.9607 -130.984 -66.0877 -13330.5 GPRESSURE: 243700 542.157 92.9856 -226.704 47.329 558.418 42.2253 -230.268 163.034 -1399.88 PRESSAVG: 243700 536.234 25.4863 -55.2937 25.4863 676.421 -126.646 -53.5172 -122.76 -1208.78 GPRESSAVG: 243700 535.346 28.1633 -55.3709 34.6158 671.335 -131.557 -54.3344 -117.612 -1215.64 ENERGY: 243700 6503.0974 12275.9725 5014.2587 250.4881 -113439.2475 1258.5218 1.0640 0.0000 35162.4744 -52973.3707 308.0717 -88135.8450 -52792.2630 308.7633 -12260.6635 -99.7695 455814.6064 1.2906 -2.9850 SMD 243800 -9.74831 -11.6863 4.78118 0 0 -127.923 PRESSURE: 243800 -11898.2 -12.1184 -47.8889 -12.1184 -11657.7 -16.1141 -42.2332 -15.5371 -12761.1 GPRESSURE: 243800 579.16 -122.533 -7.45734 -122.123 545.156 189.801 -42.3588 28.1305 -904.29 PRESSAVG: 243800 600.517 32.0737 38.0211 32.0737 615.614 -89.0492 40.5851 -81.6476 -1202.67 GPRESSAVG: 243800 607.514 27.9741 36.3581 33.1087 616.268 -74.958 36.9876 -89.775 -1202.22 ENERGY: 243800 6361.8582 12290.1412 5095.9744 255.6168 -113512.6796 1153.7809 1.3377 0.0000 35298.1538 -53055.8165 309.2605 -88353.9703 -52862.5376 309.4430 -12105.6720 73.3418 454854.5716 4.4867 7.1871 SMD 243900 -10.0025 -12.1492 4.74458 0 0 -125.45 PRESSURE: 243900 -11193 -240.525 -77.5175 -240.525 -11510.2 -485.447 -69.4767 -488.942 -13524 GPRESSURE: 243900 576.093 -284.371 84.5208 -192.203 531.672 -286.572 65.6852 -180.158 -1387 PRESSAVG: 243900 606.391 28.0284 90.1013 28.0284 509.818 -50.77 97.3164 -53.4981 -1133.94 GPRESSAVG: 243900 607.936 27.4297 83.6559 22.0569 506.517 -58.2652 106.456 -47.8016 -1129.46 ENERGY: 243900 6450.5988 12246.1650 5042.7714 241.1304 -113366.7367 1113.6479 1.0752 0.0000 35181.5644 -53089.7836 308.2390 -88271.3480 -52908.9351 308.8257 -12075.7295 -93.0781 455073.4337 -5.9115 -5.0038 SMD 244000 -10.7671 -12.2708 5.12386 0 0 -151.871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 244000 -11980 -367.003 -228.838 -367.003 -12015.1 23.1007 -218.637 21.3188 -13713.7 GPRESSURE: 244000 168.56 -76.7136 -278.384 -234.842 159.638 -1.72015 -274.938 -44.2713 -1611.44 PRESSAVG: 244000 713.596 -25.2226 1.1816 -25.2226 543.701 -118.751 10.2812 -123.251 -1237.78 GPRESSAVG: 244000 711.288 -16.9518 7.19012 -29.7352 545.79 -123.799 9.50061 -132.427 -1235.38 TIMING: 244000 CPU: 5659.51, 0.0232734/step Wall: 5659.51, 0.0232734/step, 37.2116 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 244000 6410.6688 12276.8787 5076.1033 250.8513 -113336.4339 1024.5637 1.1964 0.0000 35170.5320 -53125.6399 308.1423 -88296.1719 -52933.3452 308.6713 -12569.6031 -427.7469 455750.3515 6.5047 7.2340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 244000 WRITING COORDINATES TO DCD FILE AT STEP 244000 WRITING COORDINATES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART VELOCITIES SMD 244100 -11.2202 -12.5845 4.99261 0 0 -142.822 PRESSURE: 244100 -11122.2 -270.381 219.62 -270.381 -11719.6 -75.2489 219.051 -86.7886 -13019.6 GPRESSURE: 244100 1298.8 -105.316 -16.0041 -286.847 677.514 -7.07531 -26.1525 137.724 -823.761 PRESSAVG: 244100 718.601 -7.18298 -27.5142 -7.18298 473.952 50.3529 -21.1245 41.4712 -1209.85 GPRESSAVG: 244100 721.52 -6.63724 -28.7511 12.2718 484.032 57.537 -25.8713 46.7748 -1208.33 ENERGY: 244100 6455.1711 12472.2155 4957.9538 257.7340 -113985.7828 1453.6478 1.3753 0.0000 35268.2655 -53119.4198 308.9986 -88387.6852 -52932.5836 308.6199 -11953.7910 384.1838 454269.1081 -5.7646 -0.9275 SMD 244200 -10.7503 -12.9321 4.65045 0 0 -119.118 PRESSURE: 244200 -11298.1 57.4593 -36.058 57.4593 -11575.1 -126.652 -31.7399 -131.782 -13228.4 GPRESSURE: 244200 851.775 96.1476 99.621 -40.5313 656.701 -84.7938 76.8069 -27.4566 -1043.84 PRESSAVG: 244200 625.812 2.54094 78.8203 2.54094 426.483 -30.3338 80.17 -37.4761 -1159.59 GPRESSAVG: 244200 626.918 -1.24418 84.2105 -12.9937 419.196 -41.6451 74.0015 -33.663 -1165.02 ENERGY: 244200 6410.6909 12341.6599 5069.8234 232.0604 -113639.8671 1208.9532 0.9478 0.0000 35233.5028 -53142.2288 308.6940 -88375.7316 -52956.2999 309.1554 -12033.8910 154.8771 455381.7252 -35.7665 -39.6341 LDB: ============= START OF LOAD BALANCING ============== 5708.54 LDB: ============== END OF LOAD BALANCING =============== 5708.54 SMD 244300 -10.995 -12.8099 4.48146 0 0 -107.446 PRESSURE: 244300 -11586.4 -416.993 36.9643 -416.993 -11785 -225.552 37.0069 -227.842 -13405.1 GPRESSURE: 244300 816.199 -366.569 -38.7495 -211.796 721.401 -146.926 97.148 -25.1874 -1209.97 PRESSAVG: 244300 662.047 59.3418 7.40198 59.3418 536.607 -19.0242 5.58149 -22.2773 -1155.23 GPRESSAVG: 244300 657.653 64.1375 0.925917 66.2966 537.553 -9.64816 16.4249 -22.7479 -1153.84 ENERGY: 244300 6489.7621 12154.2923 5083.8631 234.2002 -113752.9376 1295.2706 0.4579 0.0000 35322.4242 -53172.6672 309.4731 -88495.0914 -52983.2646 309.2551 -12258.8365 109.2090 456661.6775 14.4757 13.7894 LDB: ============= START OF LOAD BALANCING ============== 5710.86 LDB: TIME 5710.86 LOAD: AVG 1.53844 MAX 1.58894 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25782 LDB: TIME 5710.86 LOAD: AVG 1.53844 MAX 1.58894 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25782 LDB: ============== END OF LOAD BALANCING =============== 5710.86 SMD 244400 -11.5371 -12.9554 5.06625 0 0 -148.146 PRESSURE: 244400 -11750 -43.0516 -20.0518 -43.0516 -11942.9 47.1644 -9.74273 42.5985 -13541.4 GPRESSURE: 244400 558.297 49.5392 -90.202 -61.4349 230.098 23.2053 42.577 117.381 -1175.9 PRESSAVG: 244400 682.432 -22.845 110.429 -22.845 496.427 -93.6682 115.886 -98.5258 -1114.29 GPRESSAVG: 244400 677.321 -26.4058 117.868 -25.6359 496.559 -98.9157 101.193 -102.213 -1104.18 ENERGY: 244400 6363.0271 12269.5321 5060.0817 252.9966 -113635.7051 1101.3230 0.5907 0.0000 35384.3352 -53203.8186 310.0155 -88588.1538 -53015.2613 308.9896 -12411.4443 -129.1685 457277.0788 21.5242 23.2332 SMD 244500 -10.8532 -13.1757 4.92572 0 0 -138.452 PRESSURE: 244500 -11770.7 -159.217 -32.3776 -159.217 -11801.6 58.7802 -13.6371 49.5869 -13249 GPRESSURE: 244500 643.055 129.664 -161.464 93.4894 375.461 35.6503 -49.068 129.31 -1271.84 PRESSAVG: 244500 594.723 31.6527 130.513 31.6527 480.652 22.3467 143.647 16.095 -1111.65 GPRESSAVG: 244500 598.363 24.7188 126.049 40.6579 471.465 16.0052 159.826 20.4429 -1126.76 ENERGY: 244500 6389.4366 12233.0032 5064.1817 250.2238 -113565.5061 1244.2129 1.8053 0.0000 35222.1312 -53160.5112 308.5944 -88382.6424 -52974.4629 308.9903 -12273.7765 -84.4404 456452.7811 -12.0914 -18.9778 SMD 244600 -10.7555 -13.1552 4.80223 0 0 -129.942 PRESSURE: 244600 -11804.9 -176.396 53.6318 -176.396 -11428.3 -181.131 79.4374 -196.724 -13550.8 GPRESSURE: 244600 554.483 -45.394 12.8926 1.84787 638.029 43.7852 98.8762 -168.177 -1203.67 PRESSAVG: 244600 587.88 24.7489 88.3824 24.7489 517.733 43.4286 111.308 29.5593 -1109.36 GPRESSAVG: 244600 593.596 35.6249 92.3446 12.014 525.878 50.1121 108.324 19.6935 -1109.17 ENERGY: 244600 6333.0032 12223.9114 5039.7495 248.6147 -113273.4711 1076.5398 3.2449 0.0000 35197.5461 -53150.8615 308.3790 -88348.4076 -52961.4127 308.3115 -12261.3058 -3.7209 457268.4169 -1.2502 3.4359 SMD 244700 -10.9574 -13.081 4.7543 0 0 -126.681 PRESSURE: 244700 -11801.4 -199.015 330.013 -199.015 -12303.8 -323.871 350.46 -344.36 -12742.7 GPRESSURE: 244700 406.593 41.9474 95.8791 -31.4848 211.28 -237.322 153.084 -219.539 -1038.59 PRESSAVG: 244700 549.414 -29.8351 99.6755 -29.8351 484.684 -72.9057 122.261 -91.0185 -1056.96 GPRESSAVG: 244700 548.711 -35.4838 103.496 -25.2908 485.113 -68.6691 117.239 -87.2276 -1056.03 ENERGY: 244700 6447.0566 12205.8368 5027.1854 253.7881 -113746.4153 1425.2454 3.3831 0.0000 35260.1929 -53123.7271 308.9279 -88383.9200 -52941.0030 308.9633 -12282.6574 -140.2393 457420.0534 -7.6198 -7.4024 SMD 244800 -11.0715 -13.2953 4.51018 0 0 -109.789 PRESSURE: 244800 -11559.4 -155.095 -128.904 -155.095 -11059.8 -136.686 -114.333 -149.956 -12603.5 GPRESSURE: 244800 902.51 40.7978 -111.728 120.851 1356.97 -273.939 -74.7051 -123.275 -547.096 PRESSAVG: 244800 592.056 -44.225 104.128 -44.225 553.94 -156.514 122.295 -173.55 -1187.73 GPRESSAVG: 244800 585.74 -40.48 90.7837 -41.2356 548.191 -161.796 118.653 -174.523 -1178.46 ENERGY: 244800 6409.0930 12380.4690 5009.7169 253.6228 -113991.3426 1632.9028 1.7515 0.0000 35225.1736 -53078.6130 308.6211 -88303.7866 -52896.7845 309.5372 -11740.9174 570.7946 456547.8086 -13.9117 -14.8421 SMD 244900 -11.3447 -13.4113 4.48758 0 0 -108.288 PRESSURE: 244900 -11742.7 -95.8942 34.576 -95.8942 -11763.8 68.5414 56.7467 58.6089 -13043 GPRESSURE: 244900 335.673 -249.409 5.85475 -118.505 447.804 -47.6976 134.166 156.095 -1135.8 PRESSAVG: 244900 670.939 -26.3126 -66.6004 -26.3126 463.345 -80.6886 -48.7285 -90.7546 -1125.11 GPRESSAVG: 244900 669.058 -26.8113 -52.9616 -24.9994 474.843 -73.3109 -39.7827 -94.3511 -1129.92 ENERGY: 244900 6343.4570 12188.1524 4996.8447 237.1011 -113513.7109 1262.3043 2.1300 0.0000 35444.3553 -53039.3660 310.5414 -88483.7213 -52848.3649 309.9924 -12183.1538 -117.4411 457406.0477 3.0581 4.6591 SMD 245000 -11.1488 -13.5812 4.47258 0 0 -107.316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 245000 -10955.9 48.558 -87.793 48.558 -11670.6 -120.45 -67.8785 -132.59 -13291.3 GPRESSURE: 245000 939.33 -24.8244 42.0489 54.3577 345.75 -229.782 -61.3477 -292.931 -1215.18 PRESSAVG: 245000 597.639 -27.3964 -51.012 -27.3964 558.896 -160 -31.3511 -168.471 -1174.72 GPRESSAVG: 245000 598.759 -16.1317 -56.0723 -35.5757 552.27 -170.056 -36.4992 -156.079 -1181.23 TIMING: 245000 CPU: 5682.71, 0.0232012/step Wall: 5682.71, 0.0232012/step, 37.0896 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 245000 6358.5980 12302.4867 5106.5024 250.5741 -113570.9980 1425.0694 1.9190 0.0000 35038.0598 -53087.7886 306.9817 -88125.8484 -52905.1748 308.5487 -11972.5965 23.3007 456101.0708 -6.0616 -10.0685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING COORDINATES TO DCD FILE AT STEP 245000 WRITING COORDINATES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART VELOCITIES SMD 245100 -11.0724 -13.4284 4.16063 0 0 -85.7116 PRESSURE: 245100 -11496.5 -52.1984 235.603 -52.1984 -11914.9 189.013 245.594 181.187 -13658.2 GPRESSURE: 245100 712.592 -58.2672 352.963 115.91 437.767 -75.8405 279.173 45.1822 -1460.65 PRESSAVG: 245100 593.513 19.3454 2.11966 19.3454 531.43 -100.834 16.0707 -114.808 -1123.28 GPRESSAVG: 245100 598.538 14.7309 3.0681 30.9249 522.575 -94.8097 13.6584 -109.452 -1113.78 ENERGY: 245100 6420.4218 12315.8225 5065.3565 249.9720 -113535.6664 1293.1740 1.0576 0.0000 35198.5643 -52991.2976 308.3879 -88189.8620 -52802.1066 309.2400 -12356.5647 -103.4297 455946.1153 0.5541 2.4458 SMD 245200 -10.9156 -12.8949 4.54254 0 0 -112.316 PRESSURE: 245200 -11403.2 138.974 236.112 138.974 -11705.7 -437.468 239.626 -446.37 -13733.5 GPRESSURE: 245200 743.858 -169.775 121.06 -62.205 513.041 -360.535 6.45262 -336.113 -1576.27 PRESSAVG: 245200 674.491 -47.7866 82.9303 -47.7866 437.461 -42.6098 90.0682 -50.6539 -1126.88 GPRESSAVG: 245200 674.885 -56.043 79.5866 -55.8155 451.969 -45.8026 97.5368 -46.3241 -1128.69 ENERGY: 245200 6389.0845 12274.2670 5078.6960 241.3441 -113364.0657 1200.9981 1.1767 0.0000 35225.5430 -52952.9563 308.6243 -88178.4993 -52764.9731 309.5708 -12280.7901 -106.4578 456586.4913 -4.9757 -0.6122 SMD 245300 -10.5892 -12.3675 4.47648 0 0 -107.795 PRESSURE: 245300 -11295.9 223.21 109.764 223.21 -10901.3 -257.747 112.6 -265.896 -13331.6 GPRESSURE: 245300 1067.9 77.3627 179.067 -41.9633 1081.26 -64.2562 12.1066 -126.511 -1043.68 PRESSAVG: 245300 738.723 -104.724 141.777 -104.724 548.04 -86.769 143.617 -94.3327 -1213.24 GPRESSAVG: 245300 730.076 -109.784 142.584 -104.788 548.001 -83.6522 130.453 -106.542 -1214.52 ENERGY: 245300 6389.3280 12348.7785 5036.9698 240.2333 -113741.3298 1358.1139 0.9944 0.0000 35281.1698 -53085.7421 309.1117 -88366.9119 -52900.9505 309.0101 -11842.9629 368.4936 455618.0948 24.5077 21.1867 SMD 245400 -10.4378 -11.9916 4.63867 0 0 -119.134 PRESSURE: 245400 -12188.5 -193.15 526.746 -193.15 -11694.7 -111.472 536.593 -118.83 -13951.4 GPRESSURE: 245400 475.579 -58.5082 433.412 29.3799 434.232 -117.633 237.206 54.7024 -1469.17 PRESSAVG: 245400 584.645 -115.287 176.472 -115.287 525.754 -106.064 184.451 -115.312 -1236.03 GPRESSAVG: 245400 599.708 -99.5733 177.504 -117.438 523.393 -104.023 189.702 -122.89 -1245.53 ENERGY: 245400 6428.9562 12140.2089 5072.5901 225.7998 -113477.2333 1205.9801 1.2138 0.0000 35291.4159 -53111.0684 309.2014 -88402.4844 -52921.0451 309.4182 -12611.5494 -186.4518 455955.7903 -41.8778 -40.8084 SMD 245500 -10.5162 -11.9704 4.53033 0 0 -111.675 PRESSURE: 245500 -11812.7 -145.424 280.737 -145.424 -11622.2 -426.883 288.802 -434.231 -13712.7 GPRESSURE: 245500 658.918 -1.27394 183.257 -19.5569 616.882 -276.508 275.404 -126.003 -1366.72 PRESSAVG: 245500 716.872 -70.3927 127.431 -70.3927 629.536 -257.565 137.333 -265.538 -1273.05 GPRESSAVG: 245500 708.83 -85.2058 127.277 -56.3236 629.033 -265.413 144.48 -253.775 -1265.3 ENERGY: 245500 6496.8627 12281.0110 5104.1992 241.9397 -114018.2584 1462.8964 0.8273 0.0000 35241.3515 -53189.1707 308.7628 -88430.5222 -53006.8867 309.1594 -12382.5359 -30.3067 455582.2645 24.4534 24.1879 SMD 245600 -10.5816 -12.0984 5.12517 0 0 -153.074 PRESSURE: 245600 -11228.9 217.654 100.325 217.654 -11257.7 -135.611 107.614 -130.838 -13281.4 GPRESSURE: 245600 1211.79 38.1419 133.306 232.078 1086.16 -55.11 177.528 -222.946 -949.807 PRESSAVG: 245600 789.863 -38.7024 136.312 -38.7024 571.075 -220.539 145.949 -220.653 -1336.93 GPRESSAVG: 245600 790.483 -25.5376 133.742 -57.3871 570.167 -211.444 146.782 -227.645 -1339.49 ENERGY: 245600 6364.0420 12241.8969 5034.7214 256.9676 -113836.9832 1614.1616 0.5583 0.0000 35075.8257 -53248.8098 307.3126 -88324.6355 -53066.5527 308.5077 -11922.6672 449.3803 455440.1835 8.0031 7.0549 SMD 245700 -10.0849 -11.6901 4.99455 0 0 -144.068 PRESSURE: 245700 -11778.7 259.111 248.41 259.111 -11514.7 -351.73 258.425 -343.162 -13637.2 GPRESSURE: 245700 660.467 115.591 289.748 93.291 812.581 -390.232 302.393 -475.478 -1402.86 PRESSAVG: 245700 683.213 -52.3199 96.5815 -52.3199 648.341 -183.322 107.45 -176.399 -1394.64 GPRESSAVG: 245700 684.86 -50.9744 103.228 -41.3152 642.796 -187.972 104.003 -169.162 -1391 ENERGY: 245700 6350.3984 12306.8778 5030.2767 259.3918 -113535.1781 1296.3384 1.2602 0.0000 35069.8312 -53220.8036 307.2600 -88290.6348 -53040.6780 307.6785 -12310.1949 23.3951 455663.7221 -21.0280 -21.1131 SMD 245800 -9.67918 -11.5252 4.72027 0 0 -125.081 PRESSURE: 245800 -11479.3 -115.325 499.954 -115.325 -11636 -233.86 508.82 -239.069 -12918.3 GPRESSURE: 245800 683.474 -207.128 350.477 -193.479 595.766 -245.881 270.96 -234.533 -1267.04 PRESSAVG: 245800 583.875 13.7381 173.986 13.7381 654.776 -188.487 182.079 -186.585 -1161.41 GPRESSAVG: 245800 582.644 -1.71253 168.834 24.8716 658.294 -186.191 178.297 -195.127 -1165.17 ENERGY: 245800 6402.7660 12236.8173 5093.4940 235.7015 -113642.1442 1361.6019 0.4714 0.0000 35156.5908 -53154.7014 308.0202 -88311.2922 -52966.7791 309.0594 -12011.2206 4.0676 456111.0239 25.7457 25.2561 SMD 245900 -9.48398 -11.5448 4.5811 0 0 -115.481 PRESSURE: 245900 -12533.6 178.89 401.719 178.89 -12071.9 -658.177 410.597 -673.889 -13289.5 GPRESSURE: 245900 0.967318 208.683 234.333 302.352 271.952 -372.736 428.102 -449.974 -1393.36 PRESSAVG: 245900 545.883 -51.0569 103.146 -51.0569 597.35 -229.193 111.931 -241.764 -1134.93 GPRESSAVG: 245900 547.563 -50.4321 98.5315 -62.6543 599.887 -230.821 111.16 -235.758 -1139.14 ENERGY: 245900 6492.7792 12284.8909 5003.6279 225.8800 -113369.7119 1105.4633 1.3920 0.0000 35230.5822 -53025.0964 308.6684 -88255.6786 -52839.3767 308.8858 -12631.6558 -373.4795 455876.2458 2.7668 2.7690 SMD 246000 -9.90971 -12.0455 4.65625 0 0 -120.772 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 246000 -11281.9 -6.41372 401.536 -6.41372 -11794.7 -505.831 406.442 -517.327 -13543.1 GPRESSURE: 246000 729.299 1.08488 261.782 -23.0033 823.783 -215.573 500.64 -174.144 -1148.49 PRESSAVG: 246000 687.396 -47.441 196.75 -47.441 726.058 -178.371 204.193 -190.74 -1273.26 GPRESSAVG: 246000 685.997 -49.074 200.753 -46.183 726.828 -168.797 204.29 -190.093 -1270.41 TIMING: 246000 CPU: 5706.03, 0.023323/step Wall: 5706.03, 0.023323/step, 37.2779 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 246000 6472.2298 12289.1591 5060.6541 256.0758 -113615.3705 1238.6701 0.7272 0.0000 35171.2246 -53126.6298 308.1484 -88297.8544 -52944.7385 308.7310 -12206.5875 134.8650 455099.6257 46.7325 47.4709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 246000 WRITING COORDINATES TO DCD FILE AT STEP 246000 WRITING COORDINATES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART VELOCITIES SMD 246100 -10.7323 -12.1831 4.94345 0 0 -140.796 PRESSURE: 246100 -11651.1 322.121 229.139 322.121 -12408.2 -632.579 236.683 -636.504 -13529 GPRESSURE: 246100 525.913 143.189 -161.478 110.607 179.611 -359.527 -18.5122 -275.039 -1478.55 PRESSAVG: 246100 699.687 16.4115 116.675 16.4115 489.289 -137.592 122.624 -142.782 -1230.2 GPRESSAVG: 246100 700.577 20.4075 115.551 15.0097 483.252 -141.94 122.524 -145.999 -1226.7 ENERGY: 246100 6412.4811 12283.3090 5055.5257 243.0384 -113476.5871 1057.7205 0.3258 0.0000 35233.1550 -53191.0316 308.6910 -88424.1866 -53001.1632 309.2560 -12529.4265 -257.6761 455678.9053 -13.7412 -14.2900 SMD 246200 -11.0994 -11.6268 5.16002 0 0 -155.912 PRESSURE: 246200 -11230.9 4.68746 180.375 4.68746 -11885.1 -49.4113 190.442 -49.7988 -13415.8 GPRESSURE: 246200 863.676 -187.345 241.569 -95.8427 645.352 81.3354 31.1965 -46.6312 -1232.25 PRESSAVG: 246200 747.128 15.3924 170.213 15.3924 496.664 -147.839 177.573 -148.12 -1191.41 GPRESSAVG: 246200 744.674 19.0785 168.865 5.39622 501.625 -156.965 192.017 -144.75 -1199.18 ENERGY: 246200 6429.9692 12301.5488 5035.7677 274.2198 -113570.3735 1256.3334 0.7250 0.0000 35122.8046 -53149.0049 307.7242 -88271.8096 -52964.8958 309.1548 -12177.2520 92.2605 454851.2615 17.4624 15.7047 SMD 246300 -11.0763 -11.758 5.16692 0 0 -156.461 PRESSURE: 246300 -11420.8 -11.9178 602.456 -11.9178 -11939.5 59.6296 608.899 61.1265 -12955.4 GPRESSURE: 246300 675.562 -105.19 558.071 -92.7114 464.064 24.9025 335.754 109.479 -789.05 PRESSAVG: 246300 575.798 -59.1178 178.366 -59.1178 623.403 -24.2939 187.276 -23.1404 -1213.76 GPRESSAVG: 246300 575.576 -56.954 185.979 -54.9818 625.432 -29.5084 176.907 -20.6851 -1205.85 ENERGY: 246300 6472.0022 12216.1784 5051.3988 237.4121 -113430.8330 1221.3550 0.5675 0.0000 35075.3636 -53156.5554 307.3085 -88231.9189 -52970.5422 309.1252 -12105.2169 116.8588 455637.5600 -4.8537 -1.6137 SMD 246400 -10.7426 -11.7535 4.74238 0 0 -127.034 PRESSURE: 246400 -11548.9 89.91 97.6012 89.91 -11321.3 -64.3075 97.6853 -68.8847 -12604.8 GPRESSURE: 246400 719.451 48.9357 33.521 136.464 651.817 -14.3239 42.5949 -161.171 -622.329 PRESSAVG: 246400 528.319 -21.5141 139.251 -21.5141 520.924 -0.0359676 143.063 -2.73079 -1098.06 GPRESSAVG: 246400 531.627 -18.4557 136.609 -16.8356 512.599 -0.245207 148.413 -13.376 -1095.06 ENERGY: 246400 6425.6500 12148.9230 5027.7022 237.0914 -113297.6390 1173.3709 1.2141 0.0000 35247.6749 -53036.0124 308.8182 -88283.6873 -52849.4090 308.9878 -11825.0160 249.6464 455473.7017 -16.2724 -16.9435 SMD 246500 -10.5712 -12.1783 4.74956 0 0 -127.602 PRESSURE: 246500 -11853.9 25.5516 -91.8177 25.5516 -11981.7 -73.108 -92.0891 -72.1159 -12575 GPRESSURE: 246500 788.301 -64.9153 -32.3754 -9.77033 431.401 -174.681 -147.274 -158.286 -596.782 PRESSAVG: 246500 606.125 -105.127 171.162 -105.127 467.017 -74.7445 172.389 -78.4967 -1109.96 GPRESSAVG: 246500 607.115 -109.215 169.73 -100.67 482.864 -69.9962 181.6 -81.6152 -1115.29 ENERGY: 246500 6397.1310 12310.3796 5032.1212 253.7610 -113636.7300 1443.3202 1.4759 0.0000 35158.1443 -53040.3966 308.0338 -88198.5410 -52856.2392 309.3124 -12136.8840 207.6402 455395.3363 -12.2718 -8.4381 SMD 246600 -10.1955 -12.4955 5.12284 0 0 -153.607 PRESSURE: 246600 -12112.9 131.493 325.589 131.493 -11634 -67.3576 324.171 -58.5739 -13399.6 GPRESSURE: 246600 406.731 51.8821 287.55 49.7959 623.334 -95.431 355.543 -13.8558 -1302.79 PRESSAVG: 246600 557.888 -11.5183 143.215 -11.5183 618.516 -54.2534 142.008 -53.0803 -1151.4 GPRESSAVG: 246600 558.718 -20.8247 149.445 -15.1576 609.333 -65.7218 135.888 -44.0709 -1146.02 ENERGY: 246600 6455.0441 12351.9477 4990.0078 244.0695 -113400.8789 1213.5814 1.7468 0.0000 35153.1951 -52991.2866 307.9904 -88144.4817 -52807.5704 309.2918 -12382.1930 -90.9088 456580.3704 8.3351 7.3449 SMD 246700 -10.1728 -12.3138 4.5719 0 0 -115.398 PRESSURE: 246700 -11820.7 -197.573 23.2145 -197.573 -11896.7 -89.6295 17.4092 -85.0875 -13575.2 GPRESSURE: 246700 611.76 -195.393 47.4313 -121.048 443.501 10.559 -44.6591 -36.328 -1395.25 PRESSAVG: 246700 552.443 17.1088 130.879 17.1088 551.109 -62.5173 127.327 -55.3253 -1102.21 GPRESSAVG: 246700 554.578 19.7356 138.953 12.0041 533.682 -51.6051 117.842 -65.4714 -1101.36 ENERGY: 246700 6494.1360 12376.6099 4989.3098 252.0533 -113210.1413 976.1415 1.2763 0.0000 35156.1152 -52964.4992 308.0160 -88120.6144 -52781.4999 308.7801 -12430.8430 -113.3310 456918.3653 0.4466 -4.3659 SMD 246800 -10.32 -12.0561 4.79823 0 0 -131.192 PRESSURE: 246800 -12164.8 40.9455 187.166 40.9455 -12248.3 -248.343 189.027 -249.07 -13842.9 GPRESSURE: 246800 247.659 127.368 157.071 244.368 -49.0714 111.818 243.077 -234.513 -1505.18 PRESSAVG: 246800 655.454 -6.494 95.1513 -6.494 515.102 -46.3228 93.1619 -45.4983 -1180.56 GPRESSAVG: 246800 647.397 -0.676409 95.881 -16.7182 528.062 -34.4081 98.5701 -39.8639 -1188.8 ENERGY: 246800 6451.5535 12257.3530 5026.3063 231.8785 -113720.5709 1273.2976 1.4053 0.0000 35616.2401 -52862.5367 312.0473 -88478.7768 -52678.7084 310.6274 -12751.9938 -435.5300 457007.9266 -3.3352 -4.4465 SMD 246900 -10.3157 -11.5661 4.97863 0 0 -143.796 PRESSURE: 246900 -11154.8 33.8401 -6.82309 33.8401 -10665.7 90.8159 -7.92979 89.5351 -12722.8 GPRESSURE: 246900 804.638 -21.3242 272.525 -19.45 1051.21 221.811 240.817 166.198 -561.68 PRESSAVG: 246900 586.865 -25.3393 140.582 -25.3393 576.78 -24.9659 139.208 -27.0897 -1190.41 GPRESSAVG: 246900 583.28 -21.9531 130.395 -4.31492 572.453 -42.6324 148.629 -18.9659 -1187.2 ENERGY: 246900 6352.8397 12316.7883 5050.0316 231.2963 -113378.3619 1386.2702 1.7631 0.0000 35231.7615 -52807.6112 308.6788 -88039.3727 -52618.0819 310.0362 -11514.4522 431.3888 457322.8172 -8.9219 -10.4892 SMD 247000 -10.4993 -11.7404 4.87069 0 0 -136.366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 247000 -11576.1 -147.154 -228.243 -147.154 -11276.7 -133.589 -222.543 -127.847 -13053.9 GPRESSURE: 247000 398.569 -232.742 -50.7425 -94.6209 456.27 -152.914 -169.104 -16.0418 -1221.56 PRESSAVG: 247000 602.569 30.1056 66.1574 30.1056 494.4 -9.08277 68.1677 -8.16789 -1105.65 GPRESSAVG: 247000 599.253 17.964 76.407 15.3219 491.898 -9.63279 52.8814 -16.0133 -1098.62 TIMING: 247000 CPU: 5729.31, 0.0232792/step Wall: 5729.31, 0.0232792/step, 37.2014 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 247000 6323.2525 12134.9007 5044.3528 251.0459 -113123.4808 1115.2513 1.4857 0.0000 35421.0404 -52832.1515 310.3371 -88253.1919 -52641.5541 309.9957 -11968.9077 -122.2410 458308.0848 -2.8939 -2.4895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 247000 WRITING COORDINATES TO DCD FILE AT STEP 247000 WRITING COORDINATES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART VELOCITIES SMD 247100 -10.7469 -12.0211 4.70944 0 0 -125.232 PRESSURE: 247100 -11448.5 11.2575 -135.378 11.2575 -11445.7 -236.767 -125.748 -232.98 -13307.4 GPRESSURE: 247100 288.839 -35.779 97.5373 28.8221 476.03 -164.587 -148.32 -14.9159 -1446.21 PRESSAVG: 247100 637.544 -15.9499 -0.476067 -15.9499 571.927 37.8077 5.50177 44.2123 -1171.59 GPRESSAVG: 247100 654.45 0.64642 -5.96864 -19.6528 574.339 43.0732 2.37401 44.0526 -1172.69 ENERGY: 247100 6406.4983 12234.0660 5064.7162 241.1495 -113402.6431 1342.1872 1.6313 0.0000 35421.5516 -52690.8431 310.3416 -88112.3946 -52500.5578 310.0450 -12067.2302 -227.1123 457183.5047 12.6275 18.6998 SMD 247200 -11.0883 -12.0771 4.85122 0 0 -135.152 PRESSURE: 247200 -11109.6 -43.8871 -88.8277 -43.8871 -11603.9 -289.062 -75.0004 -285.329 -13320.5 GPRESSURE: 247200 637.365 -57.5057 158.491 108.203 475.489 -60.3539 -26.7719 -175.511 -1365.6 PRESSAVG: 247200 669.253 -66.9224 59.6351 -66.9224 529.084 -49.0014 71.8078 -43.3062 -1121.09 GPRESSAVG: 247200 660.529 -77.7134 60.2468 -49.9792 544.546 -43.9906 74.4209 -44.5924 -1119.92 ENERGY: 247200 6349.5361 12261.6997 5015.5590 264.7724 -113398.4211 1265.8821 3.4836 0.0000 35466.4390 -52771.0493 310.7349 -88237.4883 -52583.1505 310.2559 -12011.3232 -84.2483 457008.5476 25.7503 28.3845 SMD 247300 -11.1829 -12.0102 4.74307 0 0 -127.707 PRESSURE: 247300 -11827.7 143.629 10.606 143.629 -11250.2 38.2354 17.5066 51.6245 -13088.8 GPRESSURE: 247300 731.866 -16.7704 -18.2731 175.901 921.547 70.9394 19.4618 -34.7422 -839.201 PRESSAVG: 247300 609.341 88.5008 95.6965 88.5008 553.218 -60.8749 106.312 -51.8452 -1213.95 GPRESSAVG: 247300 620.724 95.422 86.6039 72.6605 547.171 -74.543 108.312 -44.5868 -1227.12 ENERGY: 247300 6435.0087 12412.1086 5042.9449 258.2640 -113549.8096 1311.8981 3.9214 0.0000 35347.7909 -52737.8729 309.6954 -88085.6638 -52549.7330 310.2032 -12055.5605 271.4039 456523.5877 -17.1316 -19.7415 SMD 247400 -10.5063 -11.7285 5.07152 0 0 -150.597 PRESSURE: 247400 -12039.1 121.048 255.378 121.048 -11693.1 24.3939 255.954 35.3262 -12920.4 GPRESSURE: 247400 519.111 70.7145 94.4107 268.763 526.844 8.15345 171.524 -138.574 -809.166 PRESSAVG: 247400 599.734 -137.245 124.63 -137.245 545.736 -2.85041 128.13 6.79607 -1134.23 GPRESSAVG: 247400 588.482 -134.83 120.64 -120.278 535.344 4.19747 123.608 1.20361 -1116.35 ENERGY: 247400 6481.0131 12231.5400 5088.4631 250.9123 -113377.6277 1297.2211 2.5382 0.0000 35317.5589 -52708.3810 309.4305 -88025.9399 -52522.9601 309.5283 -12217.5436 78.9294 457407.1781 3.7453 2.4905 SMD 247500 -10.3776 -11.2975 4.7232 0 0 -126.466 PRESSURE: 247500 -11345.1 -90.8234 192.491 -90.8234 -11333.7 505.749 189.687 517.845 -13300.8 GPRESSURE: 247500 749.816 -85.4586 170.196 73.0589 852.96 242.572 182.834 76.3602 -1152.51 PRESSAVG: 247500 604.954 -54.5532 112.262 -54.5532 603.36 46.7763 111.8 59.5975 -1204.05 GPRESSAVG: 247500 606.955 -54.6428 122.974 -57.7343 600.91 52.1491 116.482 59.7623 -1212.36 ENERGY: 247500 6498.9378 12334.8604 5107.6250 249.1566 -113457.9146 1372.3561 1.0868 0.0000 35268.2931 -52625.5988 308.9988 -87893.8919 -52441.9549 309.7697 -11993.1928 150.0872 456771.4193 1.4209 -1.4977 SMD 247600 -10.5917 -11.5684 4.78046 0 0 -130.513 PRESSURE: 247600 -11553.4 -298.189 51.0441 -298.189 -11917.4 484.09 59.3736 491 -12830.3 GPRESSURE: 247600 748.025 -205.391 97.0303 -169.181 542.031 212.2 71.3518 64.5935 -588.086 PRESSAVG: 247600 574.582 -108.07 153.842 -108.07 578.278 -4.11814 154.796 7.67067 -1182.31 GPRESSAVG: 247600 573.192 -108.809 148.018 -109.631 584.309 -8.72185 163.581 9.55044 -1174.51 ENERGY: 247600 6420.6478 12333.1220 5056.5037 236.6140 -113546.9334 1371.5647 0.7350 0.0000 35392.0423 -52735.7039 310.0831 -88127.7462 -52551.1390 310.3789 -12100.3638 233.9899 455665.8118 -9.8179 -5.6696 SMD 247700 -10.5048 -11.9184 4.83784 0 0 -134.569 PRESSURE: 247700 -12151.3 -187.871 -58.5757 -187.871 -11848 203.604 -51.3559 210.352 -13953.4 GPRESSURE: 247700 86.1071 -181.09 96.0401 83.3066 158.746 289.322 -83.1195 197.353 -1939.68 PRESSAVG: 247700 685.146 -147.558 154.094 -147.558 566.957 103.813 162.509 113.811 -1171.24 GPRESSAVG: 247700 688.949 -149.091 160.864 -140.608 570.386 110.932 144.169 106.592 -1176.05 ENERGY: 247700 6461.6357 12208.4901 5025.1654 253.5367 -112946.9000 886.7416 0.8304 0.0000 35319.9716 -52790.5286 309.4516 -88110.5002 -52605.5849 310.0311 -12650.8868 -564.9433 456784.2331 26.9554 27.7607 SMD 247800 -10.1465 -11.9527 4.61257 0 0 -118.987 PRESSURE: 247800 -11573.8 -374.873 590.131 -374.873 -11253.5 -152.895 588.127 -143.887 -13124.5 GPRESSURE: 247800 538.04 -205.515 172.202 -223.815 770.983 -199.008 224.588 6.34487 -1069.74 PRESSAVG: 247800 562.315 -75.2061 192.961 -75.2061 646.654 -0.0451208 194.556 8.79415 -1215.29 GPRESSAVG: 247800 563.481 -73.8582 188.333 -84.9207 632.231 3.21277 212.088 14.2033 -1217.45 ENERGY: 247800 6340.2846 12153.4964 5015.4196 244.1555 -113051.7029 1056.4932 1.1224 0.0000 35356.7087 -52884.0225 309.7735 -88240.7312 -52696.1649 309.0551 -11983.9299 79.7604 455729.8871 -2.1066 -7.2478 SMD 247900 -10.0108 -11.7057 4.29477 0 0 -96.9767 PRESSURE: 247900 -11668 -387.148 -13.4078 -387.148 -11497.8 -63.2971 -11.5587 -46.7919 -13757.1 GPRESSURE: 247900 572.147 -343.244 -174.787 -279.151 714.997 -56.3777 -189.551 -124 -1255.77 PRESSAVG: 247900 653.179 -172.125 48.2945 -172.125 642.9 -12.0526 46.7462 -3.11014 -1280.5 GPRESSAVG: 247900 649.764 -166.61 50.6951 -174.056 654.012 -23.1079 44.9076 -3.54462 -1280.96 ENERGY: 247900 6449.6112 12140.3219 5069.3268 263.9762 -113418.9805 1256.9515 1.8324 0.0000 35267.3723 -52969.5881 308.9908 -88236.9604 -52788.5388 309.4371 -12307.6447 10.4594 454843.1934 5.1939 7.6067 SMD 248000 -10.3934 -11.8211 4.65479 0 0 -122.06 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 248000 -11856.6 -424.554 84.8308 -424.554 -11285.2 -260.247 89.013 -241.738 -13140.9 GPRESSURE: 248000 701.404 -238.193 41.3525 -280.624 989.841 -126.132 157.139 -181.219 -853.406 PRESSAVG: 248000 671.005 -15.2324 103.107 -15.2324 547.278 1.81521 106.862 21.6769 -1259.59 GPRESSAVG: 248000 673.731 -24.7569 106.139 -8.0134 550.477 8.45344 100.294 26.452 -1261.02 TIMING: 248000 CPU: 5752.67, 0.0233549/step Wall: 5752.67, 0.0233549/step, 37.316 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 248000 6455.9012 12199.6070 5007.3369 244.6639 -113489.3621 1251.2733 1.9875 0.0000 35349.2747 -52979.3177 309.7084 -88328.5924 -52787.9710 309.0394 -12094.1860 279.2799 454699.7468 -13.7699 -12.2694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 248000 WRITING COORDINATES TO DCD FILE AT STEP 248000 WRITING COORDINATES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART VELOCITIES SMD 248100 -10.443 -12.1911 4.81078 0 0 -132.968 PRESSURE: 248100 -11483.8 -88.2925 -40.7029 -88.2925 -11731.7 -277.986 -34.6914 -259.898 -13599.7 GPRESSURE: 248100 832.508 -165.732 183.873 -72.9658 574.903 -85.3883 78.7462 -3.70668 -1239.6 PRESSAVG: 248100 777.322 15.962 166.428 15.962 636.604 -43.857 172.411 -24.7933 -1281.38 GPRESSAVG: 248100 777.595 14.9188 163.449 15.5502 630.954 -42.7696 184.436 -30.286 -1285.54 ENERGY: 248100 6500.4391 12360.6734 4990.9887 257.2327 -113326.4472 1208.1797 1.7459 0.0000 35074.8473 -52932.3404 307.3040 -88007.1877 -52753.3772 309.2035 -12271.7372 55.9371 456080.8847 44.1810 41.0037 SMD 248200 -10.0415 -12.5305 4.65615 0 0 -122.294 PRESSURE: 248200 -11292 -244.398 111.958 -244.398 -11067.5 157.514 110.444 164.113 -13548.1 GPRESSURE: 248200 905.096 -112.25 63.5617 -274.638 799.846 137.921 388.89 32.8527 -1379.11 PRESSAVG: 248200 717.939 -65.533 77.3019 -65.533 554.378 -158.761 79.7119 -145.989 -1343.11 GPRESSAVG: 248200 718.211 -72.4983 67.1342 -68.4189 554.692 -154.196 75.9531 -139.156 -1339.86 ENERGY: 248200 6490.7111 12247.4270 5052.2633 271.3493 -113433.0650 1276.7460 1.4456 0.0000 35146.2419 -52946.8808 307.9295 -88093.1227 -52763.6996 308.5054 -11969.1843 108.6124 455681.2453 -23.5988 -22.3184 LDB: ============= START OF LOAD BALANCING ============== 5801.74 LDB: ============== END OF LOAD BALANCING =============== 5801.74 SMD 248300 -10.1114 -12.3483 4.82984 0 0 -134.431 PRESSURE: 248300 -10842.3 -28.159 371.211 -28.159 -11038.2 -223.641 367.879 -215.682 -13124.6 GPRESSURE: 248300 1052.4 1.38233 389.198 35.5752 894.49 -122.583 421.339 -52.7608 -794.689 PRESSAVG: 248300 737.185 -68.0408 142.106 -68.0408 545.76 -23.051 141.058 -15.9 -1325.47 GPRESSAVG: 248300 735.286 -66.9566 143.052 -64.8644 548.564 -36.0316 127.41 -7.94311 -1326.25 ENERGY: 248300 6367.9239 12189.6051 5030.4933 255.0184 -113544.6045 1439.5758 1.0477 0.0000 35275.4568 -52985.4835 309.0616 -88260.9403 -52801.0104 308.7609 -11668.3736 384.0658 454962.0099 -14.1733 -14.1323 LDB: ============= START OF LOAD BALANCING ============== 5804.06 LDB: TIME 5804.06 LOAD: AVG 1.53183 MAX 1.57921 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25156 LDB: TIME 5804.06 LOAD: AVG 1.53183 MAX 1.57921 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25156 LDB: ============== END OF LOAD BALANCING =============== 5804.06 SMD 248400 -10.4116 -11.9185 4.80275 0 0 -132.618 PRESSURE: 248400 -11763.6 -291.604 93.341 -291.604 -11440.7 -71.408 96.4263 -66.9973 -13871.9 GPRESSURE: 248400 458.305 -116.248 88.2199 -139.268 576.14 -42.5317 62.8804 106.809 -1399.13 PRESSAVG: 248400 582.693 17.2484 125.701 17.2484 617.27 -70.1618 124.215 -67.2257 -1359.56 GPRESSAVG: 248400 579.408 28.2885 132.215 8.20367 621.606 -59.0014 143.239 -81.6056 -1357.93 ENERGY: 248400 6460.7384 12154.4152 5033.2163 247.7134 -113492.4883 1284.6602 1.7749 0.0000 35350.4471 -52959.5228 309.7186 -88309.9699 -52769.5923 309.0049 -12358.7435 -121.5614 455240.9511 -53.2000 -52.3057 SMD 248500 -9.97812 -11.963 4.61426 0 0 -119.591 PRESSURE: 248500 -11935.6 -223.621 330.451 -223.621 -11461.2 78.5308 326.667 91.8662 -13574.8 GPRESSURE: 248500 548.406 -172.651 -11.1951 -185.906 389.552 -76.4928 122.089 0.754243 -1540.79 PRESSAVG: 248500 693.935 -126.517 130.351 -126.517 626.847 0.933089 132.469 9.78878 -1269.25 GPRESSAVG: 248500 703.476 -122.664 129.273 -126.945 618.699 0.307005 118.524 20.3369 -1269.12 ENERGY: 248500 6489.2961 12329.9883 5056.8987 255.5507 -113312.6766 1115.3939 2.4199 0.0000 35073.8366 -52989.2925 307.2951 -88063.1291 -52797.1283 308.8997 -12323.8475 -200.9443 454734.5381 17.1770 17.6836 SMD 248600 -9.97926 -12.2808 4.49223 0 0 -111.182 PRESSURE: 248600 -11374.3 -244.877 -157.654 -244.877 -11413.1 225.257 -165.021 247.586 -13597.1 GPRESSURE: 248600 940.884 -53.3235 -131.834 -292.062 777.254 311.071 -218.388 316.715 -1399.95 PRESSAVG: 248600 634.197 -47.9273 0.683556 -47.9273 605.603 -54.2329 -3.40627 -36.9873 -1249.01 GPRESSAVG: 248600 628.361 -52.9744 6.51455 -50.0183 617.393 -45.6077 -12.5799 -40.5237 -1246.83 ENERGY: 248600 6428.0089 12216.9186 5081.5828 236.8816 -113514.8063 1287.0522 2.7049 0.0000 35320.0409 -52941.6163 309.4522 -88261.6573 -52749.2689 308.7164 -12128.1692 106.0626 454847.3278 -3.0701 -0.3598 SMD 248700 -10.3817 -12.6752 4.53713 0 0 -114.372 PRESSURE: 248700 -12463 50.0767 -480.03 50.0767 -11522.8 353.073 -480.032 375.793 -13585.9 GPRESSURE: 248700 250.768 -2.50236 -419.979 43.4878 657.534 141.539 -290.489 322.023 -1340.51 PRESSAVG: 248700 600.218 -51.1262 -48.8139 -51.1262 590.68 85.8064 -51.8713 106.983 -1211.37 GPRESSAVG: 248700 601.654 -55.1276 -43.5978 -50.5386 594.734 66.1856 -39.1174 113.492 -1214.45 ENERGY: 248700 6412.6577 12277.3247 5036.5586 266.0231 -113423.3493 1172.5363 2.5341 0.0000 35426.1561 -52829.5587 310.3819 -88255.7148 -52639.2503 309.0864 -12523.9046 -144.0707 455807.8496 -6.8238 -6.0191 SMD 248800 -9.83989 -12.1455 4.31524 0 0 -99.0246 PRESSURE: 248800 -12313.8 -0.273063 5.58131 -0.273063 -11907.4 -11.0229 2.11186 0.447586 -13785.7 GPRESSURE: 248800 317.999 233.609 -162.115 202.433 393.302 12.9332 -166.473 160.203 -1462.25 PRESSAVG: 248800 503.867 -76.7995 -45.9504 -76.7995 732.03 126.756 -49.4806 144.76 -1221.97 GPRESSAVG: 248800 493.235 -71.6176 -52.8094 -71.2234 723.803 140.783 -45.2986 133.96 -1221.48 ENERGY: 248800 6478.8110 12254.8300 5092.0238 250.8145 -113165.6683 1066.2958 1.3398 0.0000 35193.6394 -52827.9139 308.3448 -88021.5533 -52639.4932 309.2307 -12668.9673 -250.3163 455987.6571 4.6409 -1.4791 SMD 248900 -9.90632 -12.0645 4.54921 0 0 -115.35 PRESSURE: 248900 -12043.7 127.296 15.7012 127.296 -11854.3 210.029 18.919 217.755 -13609.5 GPRESSURE: 248900 509.011 31.7547 -8.59332 139.226 473.822 24.9149 -183.782 -11.5271 -1523.91 PRESSAVG: 248900 623.215 -56.1859 125.822 -56.1859 737.975 18.1673 128.104 27.1378 -1326.46 GPRESSAVG: 248900 630.084 -58.0633 127.798 -49.0073 734.879 10.1527 125.36 22.0758 -1327.7 ENERGY: 248900 6459.4232 12255.7382 5041.7647 257.9808 -113289.5689 1119.0234 1.0577 0.0000 35356.4202 -52798.1608 309.7710 -88154.5810 -52616.3142 310.0953 -12502.4836 -180.3585 455502.7663 11.5754 12.4200 SMD 249000 -10.3378 -13.0039 4.34133 0 0 -100.976 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 249000 -11773.1 -187.618 249.454 -187.618 -11750.8 335.238 246.96 352.591 -13017.5 GPRESSURE: 249000 522.398 -187.189 16.9226 -152.621 876.846 207.167 257.627 202.464 -1014.56 PRESSAVG: 249000 607.933 -79.5808 20.0334 -79.5808 591.49 36.6735 21.6795 48.8597 -1206.63 GPRESSAVG: 249000 613.035 -80.7241 14.8104 -83.8583 587.577 35.7854 21.671 46.2615 -1209.25 TIMING: 249000 CPU: 5775.88, 0.023207/step Wall: 5775.88, 0.023207/step, 37.0732 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 249000 6368.9805 12188.7741 5000.6501 245.0136 -113289.3276 1218.6832 1.9268 0.0000 35425.3713 -52839.9281 310.3751 -88265.2994 -52652.7475 309.8137 -12180.4588 128.2268 454896.0883 -2.4010 -2.8808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 249000 WRITING COORDINATES TO DCD FILE AT STEP 249000 WRITING COORDINATES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART VELOCITIES SMD 249100 -10.6128 -13.3429 4.16267 0 0 -88.6321 PRESSURE: 249100 -11521.1 159.44 -190.215 159.44 -11491.3 309.166 -190.346 328.086 -13472 GPRESSURE: 249100 588.461 -24.6116 0.763125 28.978 687.529 100.864 43.4204 -10.0535 -1579.88 PRESSAVG: 249100 613.595 -12.3432 44.5215 -12.3432 562.386 51.4713 43.5855 69.9429 -1069.18 GPRESSAVG: 249100 599 -10.9916 43.3053 -26.9329 567.019 53.5224 46.9955 68.3916 -1067.83 ENERGY: 249100 6366.4332 12220.0117 4998.3966 262.5198 -113131.2834 1130.5957 2.3495 0.0000 35340.5881 -52810.3889 309.6323 -88150.9770 -52625.1624 309.2154 -12161.4397 -101.2972 455502.7262 35.5987 32.7307 SMD 249200 -10.8056 -12.9145 4.49447 0 0 -111.755 PRESSURE: 249200 -11659.7 -8.59374 76.2881 -8.59374 -11543.7 55.0691 78.4223 65.65 -13551.8 GPRESSURE: 249200 761.918 78.9403 96.7899 1.83369 681.512 -66.1465 52.0673 76.8771 -1455.86 PRESSAVG: 249200 591.068 -30.4577 21.5151 -30.4577 527.41 -22.2403 20.2142 -6.36402 -1167.07 GPRESSAVG: 249200 606.574 -31.2958 25.2996 -16.9019 522.029 -20.291 12.4813 3.35278 -1164.53 ENERGY: 249200 6308.5530 12252.2579 4973.4635 244.9373 -113332.4602 1212.5254 1.6818 0.0000 35545.7595 -52793.2817 311.4298 -88339.0412 -52605.6658 310.0101 -12251.7606 -4.1435 456061.3672 -16.1983 -11.9753 SMD 249300 -10.9251 -12.551 4.5276 0 0 -114.126 PRESSURE: 249300 -11381.4 189.847 -188.054 189.847 -12099.1 102.338 -188.049 118.013 -13482.1 GPRESSURE: 249300 628.058 242.805 -199.696 86.5284 7.44288 -48.5551 -2.49743 53.7984 -1527.03 PRESSAVG: 249300 631.557 -30.9661 44.5092 -30.9661 623.887 -6.4074 45.6621 3.62146 -1198.55 GPRESSAVG: 249300 626.002 -28.8204 43.1254 -37.7214 627.132 4.50408 42.8648 -0.070254 -1199.34 ENERGY: 249300 6413.9808 12307.1994 5002.1036 244.6794 -113183.9050 1071.4434 2.3005 0.0000 35371.6049 -52770.5930 309.9040 -88142.1979 -52573.2606 310.3859 -12320.8728 -297.1775 456398.0251 18.9642 17.9310 SMD 249400 -11.0227 -12.2286 4.73487 0 0 -128.597 PRESSURE: 249400 -11603.7 67.7383 -267.583 67.7383 -11331.4 -25.9121 -272.349 -13.7215 -13711.4 GPRESSURE: 249400 555.462 10.2388 -16.0934 -83.0846 723.766 -65.5326 -160.877 -178.028 -1411.15 PRESSAVG: 249400 630.902 -20.151 -19.5789 -20.151 573.494 50.8469 -20.265 64.3823 -1130.21 GPRESSAVG: 249400 635.34 -35.2169 -16.0567 -9.57196 574.196 31.822 -6.981 78.2914 -1132.08 ENERGY: 249400 6489.7069 12311.3134 5031.3126 249.4311 -113238.3242 1223.1436 3.3587 0.0000 35239.2633 -52690.7945 308.7445 -87930.0578 -52511.7216 309.9580 -12215.4951 -43.9727 454966.6884 24.7299 25.8196 SMD 249500 -10.9704 -12.6971 4.44121 0 0 -108.263 PRESSURE: 249500 -11432.1 186.484 17.091 186.484 -11172.1 -142.21 11.1991 -135.798 -13644.7 GPRESSURE: 249500 724.619 64.2684 -82.2054 109.932 931.897 -54.7911 68.4969 -148.869 -1325.6 PRESSAVG: 249500 666.201 -9.42168 134.126 -9.42168 644.453 98.53 127.958 106.147 -1349.37 GPRESSAVG: 249500 661.945 -0.771282 129.994 -15.6052 647.879 95.6826 123.771 91.8941 -1342.44 ENERGY: 249500 6454.0248 12209.2161 5058.8495 250.3919 -113434.5630 1262.1450 2.6053 0.0000 35473.8676 -52723.4628 310.8000 -88197.3304 -52538.4976 309.8615 -12082.9768 110.3044 454819.6038 -12.9070 -10.8731 SMD 249600 -10.6219 -13.1745 4.40275 0 0 -105.66 PRESSURE: 249600 -11273.1 -19.4418 220.259 -19.4418 -11421.4 -0.401229 213.784 13.3624 -13083.8 GPRESSURE: 249600 903.035 69.7732 79.5173 -58.7559 548.818 -122.394 149.908 277.46 -1095.74 PRESSAVG: 249600 639.866 -62.6966 105.735 -62.6966 533.07 15.3083 96.9942 26.4402 -1258.52 GPRESSAVG: 249600 635.522 -62.0403 107.585 -64.7089 534.869 19.2392 94.5736 19.8565 -1262.94 ENERGY: 249600 6453.8516 12348.7626 5040.6781 249.2065 -113205.5539 1288.6219 2.0900 0.0000 35202.3318 -52620.0113 308.4209 -87822.3431 -52438.0794 310.6374 -11926.1076 118.7051 455520.1071 -28.5267 -30.8487 SMD 249700 -10.4753 -12.5409 4.32246 0 0 -100.151 PRESSURE: 249700 -11822.2 152.632 422.136 152.632 -12212.6 241.917 427.303 235.218 -13300.2 GPRESSURE: 249700 221.851 38.362 308.08 160.991 86.5793 -66.9022 323.733 78.1026 -1370.41 PRESSAVG: 249700 711.092 -110.389 177.632 -110.389 450.99 152.975 178.371 156.632 -1118.17 GPRESSAVG: 249700 713.88 -111.12 174.174 -94.1461 448.783 149.418 178.308 166.136 -1120.27 ENERGY: 249700 6445.6298 12275.6141 5015.4366 256.7758 -113128.9184 1049.5046 3.0052 0.0000 35334.2325 -52748.7199 309.5766 -88082.9524 -52567.0021 310.2006 -12444.9996 -353.9938 455304.9899 14.6374 14.1312 SMD 249800 -10.6077 -11.7648 4.14292 0 0 -87.7464 PRESSURE: 249800 -11027.9 212.416 285.199 212.416 -11886 188.406 286.508 181.007 -13162.1 GPRESSURE: 249800 1123.32 -45.5897 87.6126 -3.0639 571.975 17.9847 233.837 -71.6561 -1094.36 PRESSAVG: 249800 757.964 35.0516 113.006 35.0516 537.388 80.3476 115.803 73.9835 -1236.07 GPRESSAVG: 249800 763.62 36.2637 117.284 13.2493 543.202 93.454 118.328 60.1609 -1241.11 ENERGY: 249800 6530.6906 12269.7853 5051.6731 232.8380 -113120.1193 1165.5764 2.5684 0.0000 35231.4995 -52635.4880 308.6765 -87866.9875 -52445.6874 310.8205 -12025.3334 200.3119 454955.3974 19.7609 21.9039 SMD 249900 -10.8484 -11.7756 4.54869 0 0 -116.008 PRESSURE: 249900 -11687.1 -55.7348 197.532 -55.7348 -11714.5 406.434 202.757 402.88 -13239.4 GPRESSURE: 249900 854.78 -91.4567 164.712 -53.6332 858.118 234.941 60.803 205.986 -1093.1 PRESSAVG: 249900 732.051 -72.406 226.794 -72.406 514.846 68.9468 229.295 65.0877 -1246.51 GPRESSAVG: 249900 729.533 -73.3427 230.583 -73.1033 507.935 54.4145 224.929 78.3856 -1239.34 ENERGY: 249900 6432.3747 12151.5202 5063.0756 235.1814 -113306.7838 1207.4600 1.5267 0.0000 35558.2439 -52657.4012 311.5392 -88215.6451 -52475.9714 311.0933 -12213.6558 206.5976 455266.2784 0.1281 -0.6226 SMDTITLE: TS CURRENT_POSITION FORCE SMD 250000 -10.6929 -12.0758 4.76542 0 0 -131.136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 250000 -11989 -144.119 193.75 -144.119 -12353.7 419.732 197.681 418.542 -13759.1 GPRESSURE: 250000 213.605 -50.1089 245.078 -167.92 91.3525 360.585 297.951 146.778 -1569.14 PRESSAVG: 250000 637.636 -50.5235 147.584 -50.5235 577.805 22.5173 151.835 21.8773 -1214.96 GPRESSAVG: 250000 634.762 -42.9024 145.96 -39.6899 580.519 32.2091 147.321 24.279 -1214.15 TIMING: 250000 CPU: 5799, 0.0231233/step Wall: 5799, 0.0231233/step, 36.933 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 6453.3840 12307.0819 5016.2656 244.6249 -113352.2308 1147.5070 1.1251 0.0000 35485.5175 -52696.7249 310.9020 -88182.2425 -52501.5246 311.0326 -12700.6185 -421.3949 455791.4681 0.1593 0.3771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 WRITING COORDINATES TO DCD FILE AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES SMD 250100 -10.3197 -12.7599 4.86154 0 0 -137.884 PRESSURE: 250100 -11353.4 282.439 183.827 282.439 -12051.4 266.27 180.433 258.931 -13110.8 GPRESSURE: 250100 1005.5 46.4865 273.306 78.5234 454.312 188.513 198.58 146.021 -1048.21 PRESSAVG: 250100 633.456 -51.2371 62.5449 -51.2371 567.297 -7.07856 62.1804 -12.9688 -1199.53 GPRESSAVG: 250100 634.203 -62.4599 56.8595 -62.978 566.005 -0.221156 71.7554 -20.3108 -1195.15 ENERGY: 250100 6413.7482 12362.1182 5056.4466 234.7913 -113505.7776 1209.7831 1.0448 0.0000 35421.6058 -52806.2395 310.3421 -88227.8453 -52624.1050 310.5627 -12171.8998 137.2011 455262.3930 0.4071 1.6878 SMD 250200 -10.5656 -12.8744 4.69284 0 0 -126.232 PRESSURE: 250200 -11755.3 172.901 172.69 172.901 -12503.7 124.622 165.449 118.538 -13313.2 GPRESSURE: 250200 520.496 179.724 119.826 258.622 298.648 -7.11215 163.917 -32.2234 -1234.88 PRESSAVG: 250200 635.737 -18.6937 57.1228 -18.6937 470.03 -69.8883 50.7095 -76.4364 -1096.77 GPRESSAVG: 250200 639.136 -19.1957 65.1325 -12.1187 471.094 -74.158 51.6369 -74.3566 -1103.66 ENERGY: 250200 6412.9886 12199.9595 5078.2268 251.5444 -113398.7532 1243.7103 1.8875 0.0000 35325.8089 -52884.6272 309.5028 -88210.4361 -52691.2366 310.4902 -12524.0526 -138.5802 455165.4972 2.9991 2.1886 SMD 250300 -10.9652 -12.7917 4.61398 0 0 -120.823 PRESSURE: 250300 -10569.9 -190.854 94.1079 -190.854 -11287 331.306 88.8498 327.236 -12484.5 GPRESSURE: 250300 1692.71 -73.7635 48.1319 -56.0507 935.976 325.058 27.4904 386.307 -245.604 PRESSAVG: 250300 641.556 -10.5082 158.897 -10.5082 549.365 30.4795 151.691 23.5632 -1132.33 GPRESSAVG: 250300 634.428 -2.39964 162.775 -11.3786 549.458 33.0155 138.114 18.901 -1139.94 ENERGY: 250300 6373.3046 12203.0440 5069.4361 239.0883 -113650.6601 1417.3934 2.0939 0.0000 35353.0785 -52993.2213 309.7417 -88346.2998 -52800.9489 309.5977 -11447.1317 794.3591 453860.3515 19.5305 14.6502 SMD 250400 -10.8678 -12.4714 4.71857 0 0 -128.159 PRESSURE: 250400 -11512.2 692.863 77.0703 692.863 -11585.2 -38.5301 83.7026 -41.6946 -14023.5 GPRESSURE: 250400 748.956 375.596 -155.844 376.832 239.162 -110.958 25.4519 25.8793 -1765.79 PRESSAVG: 250400 682.109 -21.3869 180.595 -21.3869 556.415 16.0746 182.638 14.7586 -1282.04 GPRESSAVG: 250400 682.264 -14.6606 179.899 -23.9099 547.691 12.2425 192.593 29.719 -1274.56 ENERGY: 250400 6388.1104 12258.8921 5048.2210 230.2666 -113541.3008 1245.5136 1.9581 0.0000 35317.9380 -53050.4010 309.4338 -88368.3390 -52859.3002 309.2956 -12373.6573 -259.2252 455004.0386 -14.5064 -14.8688 SMD 250500 -10.7646 -12.5798 4.60299 0 0 -120.198 PRESSURE: 250500 -11567.1 361.234 9.8822 361.234 -11486.3 -448.75 11.2437 -454.196 -13410.8 GPRESSURE: 250500 707.102 74.03 12.4551 44.025 660.588 -344.187 -85.8441 -308.532 -1266.46 PRESSAVG: 250500 768.663 -9.9598 49.5777 -9.9598 550.824 -20.5946 54.3022 -24.9076 -1339.28 GPRESSAVG: 250500 771.474 -22.033 42.2319 -7.93443 561.431 -15.8517 66.3191 -21.5112 -1345.11 ENERGY: 250500 6434.0315 12136.2670 4994.4975 239.2833 -113476.9770 1333.1770 1.0816 0.0000 35324.4163 -53014.2228 309.4906 -88338.6390 -52824.5756 309.8641 -12154.7341 33.7431 454648.7818 -6.5988 -4.0671 SMD 250600 -11.0293 -12.8061 4.61923 0 0 -121.396 PRESSURE: 250600 -11540.9 -371.838 273.737 -371.838 -11573.1 -14.0932 277.856 -17.7528 -13092.4 GPRESSURE: 250600 624.651 -278.007 169.505 -169.042 672.964 -9.53546 190.109 -67.5198 -1139.37 PRESSAVG: 250600 777.611 15.5664 191.207 15.5664 615.869 -57.4202 192.697 -59.6869 -1260.94 GPRESSAVG: 250600 776.31 18.9466 174.794 17.1968 618.339 -64.3666 182.514 -68.9636 -1258.1 ENERGY: 250600 6417.9635 12203.9304 5067.7625 241.6857 -113454.8361 1084.3894 1.2137 0.0000 35366.9897 -53070.9013 309.8636 -88437.8910 -52889.3278 309.5209 -12068.7997 52.7497 454861.2428 44.1789 45.5166 SMD 250700 -10.6952 -12.7518 4.52021 0 0 -114.586 PRESSURE: 250700 -11663.4 -49.3235 206.296 -49.3235 -11099.8 -115.534 206.972 -110.612 -13429.9 GPRESSURE: 250700 479.332 -57.9964 206.916 -69.3169 780.767 8.53098 200.296 -51.6252 -1253.46 PRESSAVG: 250700 607.948 -146.071 118.742 -146.071 619.844 3.52644 120.278 4.13671 -1317.89 GPRESSAVG: 250700 606.151 -148.201 129.277 -138.701 621.348 3.51569 120.983 8.02643 -1314.41 ENERGY: 250700 6337.9795 12329.3832 5053.7325 238.8598 -113433.0891 1289.7784 0.8768 0.0000 35183.1914 -52999.2875 308.2532 -88182.4788 -52809.8745 309.5041 -12064.3552 2.2144 455999.8033 -30.0324 -28.9716 SMD 250800 -10.3814 -12.4091 4.42539 0 0 -108.067 PRESSURE: 250800 -11626.6 -113.377 354.397 -113.377 -10907.4 -145.89 347.615 -127.505 -12963.6 GPRESSURE: 250800 654.587 -81.8572 140.357 -65.321 1031.42 -233.271 186.187 -77.8074 -669.714 PRESSAVG: 250800 627.295 -86.5996 147.64 -86.5996 686.556 -35.5769 143.904 -21.6407 -1257.15 GPRESSAVG: 250800 629.06 -78.5036 156.835 -90.7178 684.893 -36.341 148.775 -21.6534 -1252.39 ENERGY: 250800 6439.4087 12309.3154 4963.3519 253.8828 -113685.7150 1524.5678 2.1722 0.0000 35143.9267 -53049.0895 307.9092 -88193.0162 -52862.8969 309.6211 -11832.5477 338.7636 455166.1507 18.9007 20.5208 SMD 250900 -10.2904 -12.258 5.01647 0 0 -149.204 PRESSURE: 250900 -12037.4 -108.107 244.127 -108.107 -11763 -114.77 234.423 -101.546 -13725.7 GPRESSURE: 250900 102.972 65.4176 83.3557 -38.0399 197.651 -95.0589 174.925 -82.7241 -1521.58 PRESSAVG: 250900 682.641 -64.5548 256.554 -64.5548 680.155 -45.4668 247.938 -28.28 -1310.96 GPRESSAVG: 250900 683.885 -72.5231 247.67 -63.6775 677.748 -40.2444 235.262 -21.4678 -1310.82 ENERGY: 250900 6484.2910 12300.5147 5051.7952 265.4024 -113479.1966 1072.9200 3.2240 0.0000 35146.4583 -53154.5910 307.9314 -88301.0493 -52971.8820 309.5614 -12508.6865 -406.9859 455360.2873 17.2789 16.9387 SMD 251000 -9.96064 -12.2197 4.63489 0 0 -122.762 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 251000 -11772.1 -315.59 78.9765 -315.59 -11754.4 78.2958 76.3799 83.5336 -13658.1 GPRESSURE: 251000 805.225 -77.4621 -7.73318 -188.949 693.161 95.2806 -4.04324 -44.8792 -1018.61 PRESSAVG: 251000 721.969 -99.7796 128.219 -99.7796 536.749 -69.2501 123.335 -61.4065 -1265.82 GPRESSAVG: 251000 730.052 -100.228 135.253 -105.121 536.721 -63.557 128.32 -69.4292 -1272.65 TIMING: 251000 CPU: 5822.19, 0.0231923/step Wall: 5822.19, 0.0231923/step, 37.0368 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251000 6470.5800 12055.0946 5041.8001 226.6511 -113719.3105 1363.9610 2.2014 0.0000 35416.9164 -53142.1059 310.3010 -88559.0223 -52961.7818 309.4803 -12394.8625 159.9267 454306.4355 -2.3662 -1.9574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 251000 WRITING COORDINATES TO DCD FILE AT STEP 251000 WRITING COORDINATES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART VELOCITIES SMD 251100 -9.89077 -12.1397 4.50405 0 0 -113.741 PRESSURE: 251100 -12015 -247.79 439.185 -247.79 -11424.3 -443.451 440.127 -432.872 -13424.9 GPRESSURE: 251100 692.814 -127.175 232.822 -76.0714 793.782 -207.085 131.961 -114.508 -1177.35 PRESSAVG: 251100 682.494 -12.1809 200.933 -12.1809 669.199 -100.735 201.15 -92.789 -1292.94 GPRESSAVG: 251100 671.139 -23.045 191.334 0.19763 675.413 -105.689 197.994 -83.8908 -1290.04 ENERGY: 251100 6353.7825 12347.1065 5072.8085 252.0220 -113323.5243 1242.4969 2.7870 0.0000 34969.2958 -53083.2251 306.3792 -88052.5209 -52901.7256 309.2300 -12288.0876 103.0826 455078.9184 19.5854 18.8363 SMD 251200 -10.046 -12.1831 4.75117 0 0 -130.979 PRESSURE: 251200 -11338.6 138.945 101.551 138.945 -11612 -211.96 100.325 -188.06 -13777.7 GPRESSURE: 251200 1120.01 319.092 133.657 177.154 536.128 -81.1963 -113.576 52.9607 -1718.55 PRESSAVG: 251200 619.739 -16.1404 244.04 -16.1404 572.605 69.3465 243.592 88.1654 -1248.77 GPRESSAVG: 251200 619.218 8.38036 250.335 -21.0024 559.551 70.6767 229.123 74.7291 -1249.59 ENERGY: 251200 6368.9745 12129.9564 5039.1521 249.7795 -113346.6058 1127.7834 3.8116 0.0000 35454.7402 -52972.4081 310.6324 -88427.1484 -52786.7395 309.3325 -12242.7662 -20.8015 455730.8223 -18.8081 -23.6059 SMD 251300 -10.3024 -12.5859 4.81488 0 0 -135.476 PRESSURE: 251300 -11654.3 -363.033 81.556 -363.033 -11833.4 40.0019 79.2807 52.2103 -13691.1 GPRESSURE: 251300 186.314 -163.633 4.71288 -222.148 171.681 -29.9718 117.906 -21.0881 -1697.58 PRESSAVG: 251300 640.015 -75.6686 144.817 -75.6686 601.461 -99.5512 144.153 -83.5414 -1169.42 GPRESSAVG: 251300 639.979 -93.0785 143.14 -78.1787 608.783 -105.757 156.08 -80.715 -1175.51 ENERGY: 251300 6395.7893 12260.3790 5078.9382 252.8244 -113269.8096 1073.9885 2.6828 0.0000 35211.2348 -52993.9726 308.4989 -88205.2074 -52805.9601 309.9007 -12392.9615 -446.5273 456384.6926 24.0192 24.4183 SMD 251400 -10.5836 -12.5659 4.63272 0 0 -122.889 PRESSURE: 251400 -11589.6 -345.043 234.344 -345.043 -11387.9 190.655 223.89 200.346 -13611.4 GPRESSURE: 251400 739.208 -199.884 205.845 -107.945 532.412 -85.5081 223.579 155.401 -1449.94 PRESSAVG: 251400 585.74 -7.21559 159.148 -7.21559 571.956 11.2558 152.856 24.1444 -1273.47 GPRESSAVG: 251400 587.561 4.22142 156.874 -11.2157 576.679 11.4518 161.935 20.34 -1265.22 ENERGY: 251400 6381.5010 12315.2564 5016.2884 243.7125 -113509.7734 1353.5892 2.1472 0.0000 35317.2492 -52880.0296 309.4278 -88197.2788 -52700.8403 309.6773 -12196.2729 -59.4404 455636.2553 -38.5912 -33.6590 SMD 251500 -10.558 -12.5634 4.31434 0 0 -100.838 PRESSURE: 251500 -11138.9 135.585 220.442 135.585 -10693.2 374.594 206.545 393.338 -12932.8 GPRESSURE: 251500 1001.97 213.586 -7.63574 220.727 1241.89 416.593 -48.1931 474.075 -848.177 PRESSAVG: 251500 675.637 23.4066 118.296 23.4066 707.536 -49.7544 106.249 -34.9205 -1322.33 GPRESSAVG: 251500 672.896 18.6335 121.911 23.4958 701.604 -47.1774 108.077 -25.4897 -1319.38 ENERGY: 251500 6470.5318 12191.7010 5073.0659 255.3946 -113426.4600 1248.7780 2.3778 0.0000 35377.9481 -52806.6627 309.9596 -88184.6109 -52616.2388 311.0563 -11588.2837 465.2275 455969.5611 20.2826 18.3723 SMD 251600 -10.3208 -12.6079 4.79016 0 0 -133.966 PRESSURE: 251600 -11676.6 354.973 -29.2071 354.973 -11919.3 46.5172 -40.6451 61.7536 -13625 GPRESSURE: 251600 466.609 405.867 -5.76466 209.745 448.728 85.755 139.844 51.7652 -1361.6 PRESSAVG: 251600 510.636 32.3268 45.062 32.3268 683.664 -42.312 31.5848 -26.0811 -1188.34 GPRESSAVG: 251600 520.662 32.7419 46.169 29.851 690.882 -33.7005 24.8336 -28.8699 -1196.31 ENERGY: 251600 6377.1372 12357.6460 5090.8115 233.7524 -113434.2917 1096.5582 1.9236 0.0000 35481.8072 -52794.6555 310.8695 -88276.4627 -52602.9172 310.4969 -12406.9610 -148.7554 455491.4125 1.9879 5.0777 SMD 251700 -9.9845 -12.5518 4.82586 0 0 -136.517 PRESSURE: 251700 -11650.8 297.458 -152.81 297.458 -11507.8 -121.316 -159.567 -97.4626 -13088.9 GPRESSURE: 251700 407.341 3.81063 -14.849 58.9807 956.831 13.3805 -22.209 -31.7139 -882.025 PRESSAVG: 251700 626.926 36.2725 95.0965 36.2725 777.821 -31.5387 86.854 -10.4542 -1396.17 GPRESSAVG: 251700 626.995 37.0997 91.6255 35.5011 780.717 -42.7548 92.5687 -12.6855 -1394.14 ENERGY: 251700 6397.2173 12181.2290 5076.8594 256.9300 -113161.3319 1101.5680 2.7362 0.0000 35257.0110 -52887.7810 308.9000 -88144.7920 -52703.3541 309.9411 -12082.5004 160.7157 454748.2077 2.8597 4.5245 SMD 251800 -10.4594 -12.1417 5.04282 0 0 -151.66 PRESSURE: 251800 -12181.8 300.856 319.589 300.856 -11756 -441.104 311.972 -422.515 -13004.2 GPRESSURE: 251800 293.38 -26.2135 224.745 172.98 649.881 -350.53 98.1151 -245.52 -882.229 PRESSAVG: 251800 622.02 -22.3839 164.254 -22.3839 775.151 -46.7874 157.876 -25.1914 -1293.85 GPRESSAVG: 251800 612.451 -25.0464 164.856 -19.4628 762.515 -45.4442 147.261 -22.3067 -1297.22 ENERGY: 251800 6421.4898 12255.5484 5061.5748 228.2796 -113290.7967 1114.5818 1.9669 0.0000 35257.5716 -52949.7838 308.9049 -88207.3555 -52770.0075 309.4573 -12314.0032 20.3438 455513.3532 34.4415 25.9138 SMD 251900 -10.3994 -12.048 4.73167 0 0 -130.111 PRESSURE: 251900 -11720 35.5966 310.897 35.5966 -11279.4 -375.736 299.459 -358.345 -13411.4 GPRESSURE: 251900 683.813 -3.25179 219.496 -78.7658 727.252 -273.552 320.692 -357.76 -1085.63 PRESSAVG: 251900 487.216 10.1201 226.761 10.1201 727.771 -172.838 215.541 -152.751 -1232.92 GPRESSAVG: 251900 488.305 11.1441 232.869 10.2066 725.597 -169.595 221.181 -162.777 -1229.33 ENERGY: 251900 6388.5671 12250.5352 5085.3709 255.0783 -113450.2823 1326.4873 1.5440 0.0000 35087.0204 -53055.6790 307.4107 -88142.6994 -52865.9122 308.9212 -12136.9126 108.4782 456301.2156 -5.9774 -5.1423 SMD 252000 -10.1823 -12.0263 4.41319 0 0 -108.053 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 252000 -11134.7 -33.2314 -243.207 -33.2314 -10943.1 -43.2131 -247.388 -36.9866 -13019.1 GPRESSURE: 252000 902.384 -146.814 -117.682 37.8883 737.799 23.6486 -162.865 112.856 -1178.22 PRESSAVG: 252000 574.363 -19.7825 6.84468 -19.7825 704.56 -77.3315 -2.64049 -66.7794 -1248.39 GPRESSAVG: 252000 567.097 -21.0609 11.6648 -2.35016 705.943 -82.2536 -2.90174 -52.7132 -1241.38 TIMING: 252000 CPU: 5845.41, 0.0232151/step Wall: 5845.41, 0.0232151/step, 37.0668 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 252000 6385.7910 12160.5740 5106.1373 246.4540 -113487.2616 1295.6868 0.3726 0.0000 35280.9591 -53011.2868 309.1098 -88292.2460 -52825.1850 308.4572 -11698.9916 153.9862 456759.5599 10.1767 10.5521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 252000 WRITING COORDINATES TO DCD FILE AT STEP 252000 WRITING COORDINATES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART VELOCITIES SMD 252100 -10.3324 -12.454 4.70816 0 0 -128.617 PRESSURE: 252100 -11417.2 357.177 128.734 357.177 -11743.3 -102.078 129.644 -101.299 -13242.2 GPRESSURE: 252100 559.322 48.8139 222.565 185.356 334.918 -139.568 -3.1519 37.6505 -1446.08 PRESSAVG: 252100 682.013 -53.6547 99.1872 -53.6547 582.117 -32.2281 99.0874 -31.8262 -1261.5 GPRESSAVG: 252100 695.928 -45.4131 98.8353 -66.48 587.306 -36.2274 89.6614 -37.1015 -1268.3 ENERGY: 252100 6472.2643 12237.3046 5093.4731 239.2189 -113464.8951 1203.3192 0.4180 0.0000 35361.8055 -52857.0916 309.8181 -88218.8971 -52669.9074 308.9708 -12134.2409 -183.9479 456953.1198 0.8782 4.9765 SMD 252200 -10.213 -12.8673 5.01231 0 0 -149.818 PRESSURE: 252200 -11557.3 232.083 244.637 232.083 -11917.2 -58.1038 241.23 -52.3646 -13839.1 GPRESSURE: 252200 513.331 -13.6446 327.071 110.612 598.236 60.3239 194.76 6.61456 -1431.43 PRESSAVG: 252200 682.071 -39.5912 26.569 -39.5912 648.07 -97.2449 23.771 -94.3199 -1300.8 GPRESSAVG: 252200 684.114 -37.1495 14.3991 -37.0636 648.501 -87.2534 40.2967 -95.1962 -1299.42 ENERGY: 252200 6463.6099 12270.2010 5067.3858 248.4597 -113640.7316 1368.1702 2.0893 0.0000 35350.8946 -52869.9211 309.7226 -88220.8157 -52684.2018 309.9036 -12437.8382 -106.6221 456346.6245 9.7809 11.0637 LDB: ============= START OF LOAD BALANCING ============== 5894.41 LDB: ============== END OF LOAD BALANCING =============== 5894.41 SMD 252300 -10.1851 -12.0987 5.08382 0 0 -154.856 PRESSURE: 252300 -11859.8 101.046 179.11 101.046 -11310.6 171.401 171.896 183.379 -13049.8 GPRESSURE: 252300 655.705 56.3413 50.4832 90.0575 785.851 70.0851 131.369 56.6253 -901.543 PRESSAVG: 252300 729.96 -10.5444 26.2276 -10.5444 608.063 -53.4528 21.7224 -45.6032 -1257.13 GPRESSAVG: 252300 730.998 -13.6426 33.5272 -11.3754 603.675 -53.0134 23.8576 -43.6697 -1252.63 ENERGY: 252300 6524.4419 12114.4159 5097.3945 269.9326 -113532.9495 1457.2170 1.6832 0.0000 35082.8761 -52984.9883 307.3743 -88067.8645 -52809.0655 309.8461 -12073.4401 180.0043 455955.1091 26.9660 27.3490 LDB: ============= START OF LOAD BALANCING ============== 5896.72 LDB: TIME 5896.72 LOAD: AVG 1.53977 MAX 1.59087 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25754 LDB: TIME 5896.72 LOAD: AVG 1.53977 MAX 1.59087 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25754 LDB: ============== END OF LOAD BALANCING =============== 5896.72 SMD 252400 -10.3373 -11.7821 5.22513 0 0 -164.743 PRESSURE: 252400 -12290.5 164.094 85.2479 164.094 -11720.7 561.389 83.967 573.646 -13315.9 GPRESSURE: 252400 244.469 21.0635 193.386 105.504 464.384 203.529 122.784 182.483 -1210.98 PRESSAVG: 252400 441.866 18.3262 63.059 18.3262 666.875 76.1213 57.2321 87.0592 -1157.66 GPRESSAVG: 252400 436.609 11.1679 65.4426 21.1991 665.016 80.3196 33.947 73.5356 -1165.1 ENERGY: 252400 6484.4125 12088.3998 5012.3111 246.7328 -113446.4843 1079.0114 2.0558 0.0000 35444.4731 -53089.0878 310.5424 -88533.5609 -52901.2207 309.1332 -12442.3722 -167.3772 456427.5104 -16.3047 -21.1580 SMD 252500 -10.9875 -12.219 4.99402 0 0 -148.756 PRESSURE: 252500 -12101.1 -131.591 -11.7226 -131.591 -11697.9 38.7702 -14.9238 56.5452 -14115.9 GPRESSURE: 252500 188.669 6.68919 224.532 -217.32 173.772 -191.989 257.2 -85.4031 -1791.67 PRESSAVG: 252500 473.025 13.3787 188.571 13.3787 714.507 19.0893 185.049 34.3622 -1073.43 GPRESSAVG: 252500 479.03 14.9198 183.257 3.5194 710.615 11.3933 190.947 36.6761 -1073.02 ENERGY: 252500 6387.0519 12300.5674 5025.4320 249.6646 -113355.6428 1059.5938 1.8638 0.0000 35236.6737 -53094.7954 308.7218 -88331.4692 -52902.0149 308.6245 -12638.3054 -476.4097 457768.6393 38.0333 38.8765 SMD 252600 -10.5373 -12.6507 4.52261 0 0 -116.073 PRESSURE: 252600 -11385.8 -85.3323 75.0603 -85.3323 -10452.3 -44.0588 64.7489 -35.9149 -13263.9 GPRESSURE: 252600 941.037 72.7034 68.9248 14.636 1335.9 26.0265 -66.3551 127.733 -1014.27 PRESSAVG: 252600 450.492 -36.5562 157.266 -36.5562 667.884 42.4257 149.538 57.8187 -1146.15 GPRESSAVG: 252600 448.064 -32.0791 162.17 -24.246 672.485 47.3569 160.445 62.3901 -1135.16 ENERGY: 252600 6386.5936 12267.9574 5050.0720 252.5559 -113790.8365 1514.3135 1.3605 0.0000 35272.2495 -53045.7341 309.0335 -88317.9836 -52862.3441 309.2955 -11700.6604 420.8879 456411.4075 -9.2576 -4.8713 SMD 252700 -10.6069 -12.4625 4.53458 0 0 -116.973 PRESSURE: 252700 -11624.6 51.2092 -56.2211 51.2092 -10791.3 13.4532 -66.258 22.9607 -12936.8 GPRESSURE: 252700 1247.23 40.8913 8.64545 86.4428 1387.82 -64.6227 39.6424 -71.3515 -439.771 PRESSAVG: 252700 485.399 -16.1974 132.914 -16.1974 662.712 23.4779 125.713 32.2464 -1203.71 GPRESSAVG: 252700 488.511 -13.4901 138.369 -19.7499 674.554 13.3739 120.58 36.7057 -1210.4 ENERGY: 252700 6456.6531 12270.2065 5069.8041 235.8740 -113951.4675 1623.4255 2.4116 0.0000 35321.9373 -52971.1554 309.4688 -88293.0927 -52786.4369 309.9451 -11784.2363 731.7604 454679.4515 -18.5337 -15.7782 SMD 252800 -10.8889 -12.0608 4.78744 0 0 -134.611 PRESSURE: 252800 -12317.3 -328.999 -93.7689 -328.999 -11777.3 309.608 -97.7656 317.867 -14146.6 GPRESSURE: 252800 278.04 -73.6776 18.0565 -110.733 397.039 190.605 -138.676 184.316 -1416.6 PRESSAVG: 252800 607.212 -7.6341 132.669 -7.6341 763.42 93.5562 128.155 101.155 -1308.19 GPRESSAVG: 252800 601.224 -17.9755 121.884 -17.2945 749.595 97.7261 130.335 97.5593 -1303.1 ENERGY: 252800 6444.0112 12328.7558 5051.7874 225.4223 -113678.5146 1332.3163 1.7246 0.0000 35456.6923 -52837.8046 310.6495 -88294.4969 -52646.2735 310.3562 -12747.0565 -247.1748 456204.0628 20.8143 15.9049 SMD 252900 -10.2903 -12.0021 4.78891 0 0 -134.783 PRESSURE: 252900 -12069 -503.664 137.144 -503.664 -11798.6 90.2429 128.629 95.2661 -13709.2 GPRESSURE: 252900 329.952 -144.379 184.189 -38.3033 549.208 -44.753 -50.463 -53.699 -1228.48 PRESSAVG: 252900 596.178 -48.1024 40.93 -48.1024 649.337 0.570649 33.3377 8.76967 -1168.36 GPRESSAVG: 252900 596.67 -43.4307 40.0202 -42.0934 653.054 5.78508 30.345 0.502146 -1175.25 ENERGY: 252900 6473.5077 12369.9178 5027.5573 248.3666 -113381.4899 1241.2818 0.7016 0.0000 35227.7432 -52792.4138 308.6436 -88020.1571 -52604.1653 310.5772 -12525.5733 -116.4408 456190.6953 25.7178 24.8241 SMD 253000 -9.92182 -12.2238 5.45258 0 0 -180.963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 253000 -11567.1 -346.128 111.392 -346.128 -11094.7 -89.9431 97.821 -80.8568 -13072.7 GPRESSURE: 253000 807.651 -173.52 161.102 -311.665 1064.56 -57.7849 194.083 -25.2029 -728.043 PRESSAVG: 253000 679.492 -3.52348 121.741 -3.52348 627.843 19.9857 111.125 27.4545 -1328.01 GPRESSAVG: 253000 677.613 -10.4893 127.36 -3.30879 632.664 17.0615 109.894 33.5307 -1331.89 TIMING: 253000 CPU: 5868.57, 0.0231627/step Wall: 5868.57, 0.0231627/step, 36.9767 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 253000 6445.7450 12384.8917 5006.9390 266.6083 -113491.5557 1272.5062 1.7857 0.0000 35257.7615 -52855.3184 308.9066 -88113.0799 -52674.4359 309.5170 -11911.5019 381.3907 455228.5546 -6.8912 -7.2036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 253000 WRITING COORDINATES TO DCD FILE AT STEP 253000 WRITING COORDINATES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART VELOCITIES SMD 253100 -9.81076 -12.4307 5.9093 0 0 -212.765 PRESSURE: 253100 -11534.3 -57.1848 57.308 -57.1848 -12269.5 -284.349 47.6673 -278.441 -13707.6 GPRESSURE: 253100 445.88 -234.732 161.015 -218.408 38.3733 -198.007 134.802 -68.0411 -1239.44 PRESSAVG: 253100 615.069 -72.8952 161.703 -72.8952 597.317 -93.2591 149.102 -86.4014 -1252.17 GPRESSAVG: 253100 616.598 -69.9841 154.28 -96.5525 594.071 -98.1664 142.487 -75.9443 -1253.67 ENERGY: 253100 6387.7300 12297.9212 5052.0714 241.4685 -113408.1311 1073.9260 2.0071 0.0000 35416.6844 -52936.3225 310.2990 -88353.0069 -52740.6480 309.8783 -12503.8055 -251.7288 456084.6029 -13.2609 -14.3328 SMD 253200 -9.88692 -12.3446 5.54911 0 0 -187.81 PRESSURE: 253200 -11590.8 -359.345 94.4848 -359.345 -11461.9 -240.891 99.1385 -247.563 -14036.5 GPRESSURE: 253200 261.17 -168.964 116.024 -234.191 315.061 -114.236 64.0678 129.601 -1807.38 PRESSAVG: 253200 626.791 -67.9928 174.122 -67.9928 693.821 -60.8963 173.342 -61.2757 -1343.6 GPRESSAVG: 253200 622.617 -69.2906 176.582 -54.4435 699.385 -50.6946 181.926 -65.9179 -1336.59 ENERGY: 253200 6399.3895 12388.5388 5022.8650 266.7889 -113376.1889 1099.4527 2.9267 0.0000 35213.8746 -52982.3527 308.5221 -88196.2273 -52795.2281 309.4032 -12363.0436 -410.3816 456248.8251 -7.6620 -4.8633 SMD 253300 -9.97718 -12.7014 4.72141 0 0 -130.371 PRESSURE: 253300 -11664.8 -31.1231 28.9518 -31.1231 -11499.9 75.577 31.0568 73.1323 -12950.4 GPRESSURE: 253300 620.451 -73.471 46.5773 -13.0184 636.015 108.875 -33.2579 223.334 -966.987 PRESSAVG: 253300 569.593 -106.638 101.631 -106.638 631.523 -127.855 106.914 -131.823 -1180.66 GPRESSAVG: 253300 583.324 -104.661 101.649 -104.823 627.934 -129.099 110.839 -137.929 -1185.09 ENERGY: 253300 6449.1651 12343.2985 4993.8541 253.6971 -113536.5482 1226.9393 1.8760 0.0000 35211.3384 -53056.3796 308.4998 -88267.7180 -52866.1918 309.2446 -12038.3697 96.4930 455081.0025 6.8204 8.7240 SMD 253400 -10.1425 -12.3867 4.48199 0 0 -113.806 PRESSURE: 253400 -11830.5 363.563 -179.217 363.563 -11602.8 -334.383 -187.294 -327.86 -13122.5 GPRESSURE: 253400 450.018 161.971 -108.395 304.381 858.48 -202.666 -253.704 -113.721 -971.043 PRESSAVG: 253400 464.879 -77.9489 136.922 -77.9489 669.493 -98.0982 132.454 -96.6376 -1062.82 GPRESSAVG: 253400 460.182 -67.9166 139.024 -76.8212 665.322 -107.219 123.011 -92.91 -1061.08 ENERGY: 253400 6412.6302 12320.6906 5006.5824 248.4618 -113605.7415 1409.5155 3.1091 0.0000 35212.0189 -52992.7331 308.5058 -88204.7520 -52807.2189 309.4473 -12185.2669 112.4850 454631.8521 23.8521 21.4732 SMD 253500 -10.5375 -12.3113 4.68985 0 0 -128.317 PRESSURE: 253500 -11730.5 -124.081 -106.789 -124.081 -11407.4 121.339 -107.256 128.962 -13403.3 GPRESSURE: 253500 643.921 25.3094 18.0502 61.1753 813.893 211.842 -119.46 244.158 -823.698 PRESSAVG: 253500 567.786 -69.2438 88.2292 -69.2438 560.378 -47.079 84.1724 -41.212 -1167.38 GPRESSAVG: 253500 564.866 -68.735 87.1871 -65.1173 562.481 -36.833 94.5162 -52.7634 -1167.32 ENERGY: 253500 6405.1412 12278.8606 5042.9522 242.9835 -113408.8057 1186.4914 1.8718 0.0000 35181.4852 -53069.0199 308.2383 -88250.5051 -52886.5356 309.3176 -12180.3910 211.3722 454658.8626 -13.0707 -13.3244 SMD 253600 -10.5478 -12.1226 4.59112 0 0 -121.527 PRESSURE: 253600 -12389 148.952 -67.7671 148.952 -11397.3 41.6591 -66.4697 49.2673 -13772.2 GPRESSURE: 253600 -15.3538 82.3098 65.0685 97.2579 659.443 84.3058 -87.5231 -3.95011 -1441.28 PRESSAVG: 253600 543.456 -15.6311 110.564 -15.6311 677.732 37.9555 109.048 46.7631 -1171.15 GPRESSAVG: 253600 537.015 -18.1203 95.0716 -9.97681 679.223 34.8365 106.086 50.2938 -1172.68 ENERGY: 253600 6358.3083 12382.9951 5090.6664 245.3217 -113369.4954 1000.0557 1.1258 0.0000 35244.4876 -53046.5347 308.7903 -88291.0223 -52851.5359 309.1001 -12519.4962 -265.7311 455495.3919 16.6783 14.5201 SMD 253700 -10.5887 -12.2316 4.82236 0 0 -137.663 PRESSURE: 253700 -11792.4 277.019 130.938 277.019 -11810.8 -263.751 139.936 -253.889 -13388.1 GPRESSURE: 253700 708.124 55.8528 83.7912 -144.585 529.783 -243.326 47.0415 -263.982 -901.928 PRESSAVG: 253700 585.388 -62.4519 62.8998 -62.4519 558.173 -78.2629 67.2853 -69.348 -1072.97 GPRESSAVG: 253700 590.946 -80.6447 81.5257 -64.718 553.647 -87.8959 63.6643 -64.3582 -1068.71 ENERGY: 253700 6452.8040 12345.2675 5048.5784 272.7895 -113573.5787 1195.8279 1.3202 0.0000 35299.1104 -52957.8808 309.2689 -88256.9912 -52777.9181 309.6002 -12330.4592 111.9929 454544.3979 23.5302 25.2930 SMD 253800 -10.7501 -12.3876 5.02024 0 0 -151.481 PRESSURE: 253800 -11364.2 212.437 62.9288 212.437 -11572.3 -31.6742 69.9998 -30.6815 -13067.1 GPRESSURE: 253800 771.738 30.334 30.183 52.1935 384.817 103.147 149.832 160.891 -1009.08 PRESSAVG: 253800 551.913 35.0043 78.9312 35.0043 521.067 -49.1794 86.4127 -42.7475 -1119.74 GPRESSAVG: 253800 553.082 40.0065 78.8714 33.3653 520.96 -41.1843 79.9629 -36.7111 -1120.22 ENERGY: 253800 6483.6752 12380.0194 5070.2177 256.6946 -113219.3584 983.6944 1.2727 0.0000 35085.2940 -52958.4905 307.3955 -88043.7845 -52775.9763 309.3077 -12001.1991 49.1579 454835.3719 -15.5860 -15.3917 SMD 253900 -10.4769 -12.7331 4.64097 0 0 -125.199 PRESSURE: 253900 -12433.3 -184.606 -111.423 -184.606 -11891.8 178.723 -109.634 184.458 -13771.4 GPRESSURE: 253900 -215.264 -24.4761 -233.857 -70.4378 199.821 136.279 -89.4645 176.287 -1726.32 PRESSAVG: 253900 558.108 -10.6299 67.9524 -10.6299 625.868 168.058 72.3875 169.509 -1065.46 GPRESSAVG: 253900 558.829 -9.48172 66.8323 -2.82182 633.474 165.788 73.13 167.579 -1067.54 ENERGY: 253900 6421.8059 12291.5438 5097.3967 251.8627 -113009.4424 807.3769 1.3007 0.0000 35177.4558 -52960.6999 308.2030 -88138.1557 -52777.0262 309.2440 -12698.8444 -580.5895 455124.9850 39.5041 41.5870 SMD 254000 -10.5276 -12.7576 4.45096 0 0 -112.067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 254000 -11740.4 79.4083 -211.864 79.4083 -11026.3 478.265 -215.558 483.413 -13206.9 GPRESSURE: 254000 584.305 25.1829 -131.063 75.6009 1132.05 221.696 -72.9482 243.93 -931.75 PRESSAVG: 254000 619.893 -45.9843 105.017 -45.9843 575.978 129.73 105.083 133.646 -1179.56 GPRESSAVG: 254000 629.078 -34.1423 96.6386 -50.7476 578.764 126.938 124.099 135.117 -1183.13 TIMING: 254000 CPU: 5891.85, 0.0232801/step Wall: 5891.85, 0.0232801/step, 37.1577 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 254000 6397.7135 12273.8604 5051.6342 222.5938 -113687.3716 1530.8560 1.7304 0.0000 35157.3327 -53051.6506 308.0267 -88208.9832 -52870.5723 309.1411 -11991.1973 261.5338 454084.5628 5.4358 8.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 254000 WRITING COORDINATES TO DCD FILE AT STEP 254000 WRITING COORDINATES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART VELOCITIES SMD 254100 -11.4044 -11.9308 5.28378 0 0 -170 PRESSURE: 254100 -12198.4 -308.782 9.48895 -308.782 -11807.6 -122.262 3.77601 -113.278 -13489.7 GPRESSURE: 254100 486.63 30.2396 185.029 173.841 467.001 -189.188 213.675 -234.15 -1380.78 PRESSAVG: 254100 606.895 32.7371 61.2201 32.7371 621.436 2.35664 52.8829 10.9089 -1249.75 GPRESSAVG: 254100 601.833 12.385 74.5533 36.3489 623.468 -3.9917 35.4843 15.5055 -1247.93 ENERGY: 254100 6490.9333 12249.6323 5043.8164 243.2003 -113371.3439 1018.5389 2.0557 0.0000 35239.8983 -53083.2688 308.7501 -88323.1671 -52896.6806 309.6190 -12498.5539 -142.3825 454236.3818 -7.1393 -7.5418 SMD 254200 -11.427 -11.844 5.50424 0 0 -185.387 PRESSURE: 254200 -12365.2 -503.213 35.4228 -503.213 -11853.3 157.447 33.0912 167.105 -13888.5 GPRESSURE: 254200 425.178 0.783015 103.577 -50.4189 538.383 165.184 68.39 66.0056 -1553.58 PRESSAVG: 254200 614.66 -83.7697 182.703 -83.7697 682.06 50.8609 179.209 58.7912 -1305.07 GPRESSAVG: 254200 612.09 -73.0028 180.866 -80.343 672.994 62.0007 186.935 50.4653 -1297.71 ENERGY: 254200 6479.4586 12265.3737 5090.2282 243.1734 -113466.4508 1184.5166 3.5425 0.0000 35223.3024 -52976.8553 308.6047 -88200.1577 -52788.4398 310.0690 -12702.3142 -196.6728 455612.7434 -2.7834 -4.2083 SMD 254300 -10.8941 -12.1708 5.40688 0 0 -178.691 PRESSURE: 254300 -11749.3 -396.168 124.063 -396.168 -11966.3 -29.3873 115.297 -13.7772 -13495.8 GPRESSURE: 254300 464.025 -129.869 167.26 -109.259 638.306 -9.18695 3.16066 -84.9366 -1181.49 PRESSAVG: 254300 553.77 25.5815 97.0811 25.5815 651.813 27.516 91.1257 41.6087 -1202.84 GPRESSAVG: 254300 550.943 27.1167 94.0933 13.8397 639.529 29.085 75.6042 30.597 -1206.77 ENERGY: 254300 6449.4158 12203.9503 5051.7100 250.9500 -113359.5353 1185.3004 4.8361 0.0000 35262.3784 -52950.9943 308.9470 -88213.3727 -52759.9987 309.5760 -12403.8427 -26.3862 455194.0803 0.9156 -5.4336 SMD 254400 -10.1064 -12.2544 4.93305 0 0 -145.84 PRESSURE: 254400 -10809.9 -124.777 337.76 -124.777 -11385.1 343.757 323.642 356.228 -13119.2 GPRESSURE: 254400 1326.64 -100.669 222.304 -36.3375 991.198 267.171 75.4786 287.507 -753.691 PRESSAVG: 254400 641.722 8.69 62.0069 8.69 580.129 -57.7092 50.2627 -46.6164 -1149.03 GPRESSAVG: 254400 627.315 14.207 59.1478 13.8797 588.097 -64.7883 60.5946 -38.4057 -1148.6 ENERGY: 254400 6390.0545 12070.7969 5005.2606 265.2446 -113995.6637 1712.1076 3.9829 0.0000 35631.7542 -52916.4624 312.1833 -88548.2166 -52726.6121 310.2888 -11771.4187 521.3821 454385.1271 24.2737 22.2689 SMD 254500 -9.93038 -12.3934 4.7636 0 0 -134.136 PRESSURE: 254500 -11538.7 223.465 342.498 223.465 -11781.9 -213.295 331.094 -199.438 -13389.2 GPRESSURE: 254500 244.293 243.969 -117.484 99.9307 327.671 -179.989 170.544 -118.266 -1618.45 PRESSAVG: 254500 573.178 -36.2559 109.509 -36.2559 587.886 54.9078 96.028 70.9047 -1222.44 GPRESSAVG: 254500 584.326 -45.5865 113.627 -44.9689 584.92 54.9179 90.0818 67.7296 -1226.31 ENERGY: 254500 6531.5360 12257.5300 5002.5939 260.2010 -113532.4104 1218.8106 2.9421 0.0000 35345.9130 -52912.8839 309.6789 -88258.7968 -52730.0389 310.1212 -12236.5960 -348.8272 455860.3413 -20.4572 -19.0203 SMD 254600 -10.3321 -12.6801 4.61433 0 0 -123.834 PRESSURE: 254600 -11312.5 -105.251 -77.7404 -105.251 -11697.5 -39.6584 -85.4156 -33.0749 -13461.6 GPRESSURE: 254600 492.954 -77.5057 -269.701 -182.237 417.939 35.5245 146.211 -160.188 -1295.36 PRESSAVG: 254600 777.512 -72.1142 135.54 -72.1142 509.58 -4.01213 126.598 6.38311 -1249.9 GPRESSAVG: 254600 785.352 -65.5545 138.897 -70.204 520.797 4.58916 138.607 21.5009 -1249.68 ENERGY: 254600 6524.5934 12198.6722 5055.3649 259.0125 -113512.6991 1324.2260 2.5661 0.0000 35208.6261 -52939.6380 308.4761 -88148.2640 -52763.3052 309.0805 -12157.1951 -128.1574 455768.5999 12.3987 18.8213 SMD 254700 -10.6335 -12.9925 4.25243 0 0 -98.7594 PRESSURE: 254700 -11398.9 155.025 284.417 155.025 -11425.1 -225.492 272.685 -208.498 -13646.2 GPRESSURE: 254700 615.684 122.843 325.939 -77.407 667.424 2.02235 323.71 -58.1185 -1450.92 PRESSAVG: 254700 755.838 -133.621 107.263 -133.621 496.615 -18.2153 97.4717 -5.88951 -1305.42 GPRESSAVG: 254700 749.983 -127.984 105.088 -123.739 493.687 -27.1024 101.164 -5.84411 -1302.03 ENERGY: 254700 6426.7055 12308.8394 5032.2793 252.1095 -113134.1410 1028.0317 3.9472 0.0000 35251.2108 -52831.0177 308.8492 -88082.2285 -52645.5215 309.8596 -12156.7115 -55.9381 456654.3930 -17.6559 -19.4528 SMD 254800 -10.6969 -13.3178 4.43408 0 0 -111.45 PRESSURE: 254800 -11615.1 83.8741 4.03247 83.8741 -12196.2 138.213 -11.3984 149.443 -13562.2 GPRESSURE: 254800 787.766 61.731 177.546 -63.3013 371.627 311.441 3.46352 182.484 -1148.9 PRESSAVG: 254800 639.407 -56.5542 117.942 -56.5542 594.553 -98.2146 107.071 -85.8469 -1087.2 GPRESSAVG: 254800 639.367 -70.2217 104.969 -65.7841 602.845 -99.7436 107.284 -96.0848 -1091.09 ENERGY: 254800 6473.7109 12280.1840 4969.5371 258.1388 -113614.9050 1274.9044 4.3188 0.0000 35424.6251 -52929.4858 310.3685 -88354.1110 -52735.6985 309.9272 -12457.8196 3.4976 455689.3852 48.9197 50.3732 SMD 254900 -10.9972 -13.4447 4.36526 0 0 -106.738 PRESSURE: 254900 -11805.1 73.7845 405.197 73.7845 -12035.9 269.49 392.236 275.533 -13276.3 GPRESSURE: 254900 527.156 177.627 347.573 -38.5974 527.314 205.537 282.387 216.897 -1206.35 PRESSAVG: 254900 585.748 -58.9865 70.5358 -58.9865 536.886 -117.642 55.3938 -110.061 -1158.91 GPRESSAVG: 254900 588.125 -55.0621 82.9421 -57.4255 531.351 -116.501 48.0065 -105.602 -1159.54 ENERGY: 254900 6423.4843 12276.1964 5049.1878 277.6302 -113401.9941 1271.4142 3.9100 0.0000 35176.2193 -52923.9519 308.1922 -88100.1712 -52734.2914 308.7555 -12372.4699 -50.6263 455508.7264 -12.0920 -13.3532 SMD 255000 -10.8298 -13.2523 4.14249 0 0 -91.3294 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 255000 -11688.9 -110.293 211.092 -110.293 -11768.9 57.0691 195.091 74.392 -13292.4 GPRESSURE: 255000 564.094 29.3673 155.474 -128.159 635.354 -2.57429 -23.7968 32.3735 -1188.88 PRESSAVG: 255000 674.165 -3.96185 224.183 -3.96185 451.719 51.7612 210.093 62.3647 -1214.68 GPRESSAVG: 255000 668.999 -2.92403 218.48 -13.371 449.475 55.1989 205.357 61.1292 -1216.28 TIMING: 255000 CPU: 5915.15, 0.0232974/step Wall: 5915.15, 0.0232974/step, 37.1788 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 255000 6382.3667 12381.6627 5043.1943 238.2740 -113320.8984 1172.0605 3.4361 0.0000 35180.6977 -52919.2063 308.2314 -88099.9041 -52739.9201 309.3944 -12250.0470 3.5237 456506.8030 -29.5982 -32.6013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 WRITING COORDINATES TO DCD FILE AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES SMD 255100 -10.4946 -13.4847 4.52672 0 0 -118.095 PRESSURE: 255100 -11428.4 96.0503 -47.4016 96.0503 -11523.9 -274.135 -62.13 -254.296 -13396.7 GPRESSURE: 255100 833.944 -73.1326 -107.4 -43.3373 673.342 -187.842 -54.9524 -219.616 -1403.62 PRESSAVG: 255100 744.605 -97.9068 -56.5092 -97.9068 569.634 17.6626 -72.3801 35.6673 -1153.65 GPRESSAVG: 255100 750.07 -97.2506 -55.3936 -86.7653 565.311 21.6974 -61.0825 30.8856 -1148.23 ENERGY: 255100 6437.1294 12254.5939 5015.1133 271.0935 -113462.7056 1122.4115 3.3472 0.0000 35400.8537 -52958.1631 310.1603 -88359.0169 -52769.8122 310.1525 -12116.3170 34.5561 456144.3779 53.5299 55.7159 SMD 255200 -10.3833 -13.0433 4.59008 0 0 -122.566 PRESSURE: 255200 -11569.9 28.2102 115.652 28.2102 -11818.4 -52.3016 100.7 -42.3759 -13400.5 GPRESSURE: 255200 542.596 -148.982 179.056 -41.1525 275.512 -133.297 137.312 -144.385 -1491.39 PRESSAVG: 255200 632.495 -121.966 34.8079 -121.966 595.767 15.0482 20.0988 27.704 -1278.37 GPRESSAVG: 255200 638.195 -132.391 33.6333 -129.591 593.951 6.87716 16.6345 30.1233 -1278.26 ENERGY: 255200 6453.4456 12353.5019 4995.7086 239.4190 -113308.5781 942.0857 2.3265 0.0000 35323.6023 -52998.4885 309.4834 -88322.0908 -52814.3561 310.0397 -12262.9549 -224.4275 455670.1587 -16.7021 -15.3699 SMD 255300 -10.2332 -12.4345 5.00517 0 0 -151.476 PRESSURE: 255300 -11847.4 -276.353 459.271 -276.353 -11100.9 200.113 450.063 207.006 -13190.8 GPRESSURE: 255300 707.072 -42.3566 515.187 -77.9829 1133.16 327.978 335.216 339.492 -1135.65 PRESSAVG: 255300 680.106 -98.6609 95.5306 -98.6609 619.442 10.1407 84.3426 17.2588 -1239.1 GPRESSAVG: 255300 670.278 -91.2584 97.6503 -97.5842 625.112 7.20002 88.9975 23.2781 -1236.91 ENERGY: 255300 6473.6102 12254.5395 5061.1489 250.7538 -113308.3358 1098.4027 1.1940 0.0000 35197.9091 -52970.7775 308.3822 -88168.6866 -52786.5338 309.2535 -12046.3932 234.8593 455632.5541 20.1509 19.4943 SMD 255400 -10.6869 -12.0222 5.00135 0 0 -151.28 PRESSURE: 255400 -11712 35.0957 270.647 35.0957 -11149.7 68.685 264.325 81.9393 -13272 GPRESSURE: 255400 773.024 152.747 164.2 -47.5996 1007.93 -6.32131 155.935 10.7803 -1203.61 PRESSAVG: 255400 563.06 -98.1752 37.2061 -98.1752 671.817 -121.69 29.6539 -111.221 -1274.32 GPRESSAVG: 255400 568.599 -92.363 31.9753 -94.9065 671.644 -118.008 22.5325 -118.954 -1275.34 ENERGY: 255400 6408.7486 12240.8156 5061.5374 263.7267 -113783.6241 1423.8640 1.2084 0.0000 35383.2664 -53000.4570 310.0062 -88383.7234 -52810.1114 309.3541 -12044.5500 192.4481 455340.4981 -13.1491 -11.6990 SMD 255500 -11.3279 -12.4486 4.85431 0 0 -141.133 PRESSURE: 255500 -11712.6 -215.708 133.253 -215.708 -11293.1 259.415 121.772 275.903 -13162.8 GPRESSURE: 255500 461.073 -300.62 242.842 -318.919 571.316 9.21653 139.03 196.164 -1154.73 PRESSAVG: 255500 615.1 -54.7912 80.4518 -54.7912 653.654 -9.21955 72.8903 6.99364 -1287.94 GPRESSAVG: 255500 611.018 -56.6626 80.1893 -57.7653 650.643 -16.4669 65.3595 13.9698 -1286.91 ENERGY: 255500 6402.3042 12324.4039 5020.7054 266.6293 -113552.6735 1146.3365 2.5521 0.0000 35453.8040 -52935.9380 310.6242 -88389.7420 -52737.7557 309.4339 -12056.1531 -40.7800 454737.0496 -6.3965 -8.4169 SMD 255600 -11.1996 -13.0228 4.70715 0 0 -130.978 PRESSURE: 255600 -11689.3 -239.013 -3.7664 -239.013 -12442.3 50.8055 -14.7169 60.8355 -13520.9 GPRESSURE: 255600 518.696 -201.823 65.7605 -14.0963 241.966 229.837 -148.336 77.8729 -1144.38 PRESSAVG: 255600 657.782 -133.512 39.4547 -133.512 596.142 9.6468 28.2972 24.5196 -1160.17 GPRESSAVG: 255600 659.612 -135.768 47.5161 -123.646 602.314 20.2633 39.0302 23.9326 -1163.47 ENERGY: 255600 6391.8094 12323.2517 5016.3541 246.4531 -113427.1854 1181.5496 1.4262 0.0000 35309.1720 -52957.1691 309.3570 -88266.3411 -52770.1914 310.5052 -12550.8109 -127.9060 454443.4198 31.2522 32.8176 SMD 255700 -10.9441 -13.24 4.64879 0 0 -126.993 PRESSURE: 255700 -10966 -279.205 245.092 -279.205 -11577.6 -115.203 234.318 -100.464 -12973.5 GPRESSURE: 255700 1016.88 -112.462 195.106 -127.318 1099.23 87.1059 355.268 124.413 -488.652 PRESSAVG: 255700 636.736 -116.425 90.3237 -116.425 471.398 3.14104 79.9897 16.8529 -1165.39 GPRESSAVG: 255700 635.684 -116.604 91.0519 -121.638 475.309 0.653632 77.8773 13.8134 -1159.16 ENERGY: 255700 6359.1411 12276.9446 5039.0809 239.8753 -113886.2983 1561.1974 1.7082 0.0000 35527.2458 -52881.1050 311.2676 -88408.3507 -52694.9586 310.4255 -11839.0207 542.4855 454094.1871 -19.0852 -16.0547 SMD 255800 -10.932 -12.797 4.7401 0 0 -133.407 PRESSURE: 255800 -11452.8 117.296 226.392 117.296 -12359.8 -148.939 221.886 -129.043 -13517.8 GPRESSURE: 255800 732.017 124.172 233.027 19.3067 168.055 -48.996 200.434 241.929 -1350.07 PRESSAVG: 255800 776.331 -130.525 104.701 -130.525 420.761 53.0295 96.0721 70.6851 -1216.7 GPRESSAVG: 255800 781.338 -124.667 92.3636 -135.829 414.928 62.0018 99.1705 66.5852 -1225.78 ENERGY: 255800 6415.5152 12289.5041 5024.4987 267.7060 -113184.7605 1052.5990 1.5199 0.0000 35251.1486 -52882.2691 308.8486 -88133.4176 -52701.1852 309.8392 -12443.4909 -149.9994 456287.6099 -6.5365 -9.8362 SMD 255900 -10.7269 -12.3676 5.03269 0 0 -153.805 PRESSURE: 255900 -12000.8 -85.2447 80.3142 -85.2447 -11985.9 -16.7308 76.8833 -3.56149 -12984.3 GPRESSURE: 255900 543.363 -60.643 205.148 -46.0613 475.332 153.858 391.553 229.106 -783.388 PRESSAVG: 255900 572.336 30.4033 72.7808 30.4033 450.641 -18.6448 68.5293 -4.63523 -1035.86 GPRESSAVG: 255900 574.283 16.369 81.2845 32.2854 450.096 -28.7155 67.1218 -6.73753 -1033.88 ENERGY: 255900 6402.1291 12266.6343 5047.6197 238.6484 -113516.7198 1204.1380 1.2599 0.0000 35383.3501 -52972.9403 310.0069 -88356.2903 -52786.3861 309.6836 -12323.6800 78.4357 454803.6322 -4.2935 -3.1677 SMD 256000 -10.4835 -12.1779 5.18308 0 0 -164.323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 256000 -11814.8 -125.462 32.7139 -125.462 -11910.4 48.2899 23.72 56.335 -13353.1 GPRESSURE: 256000 384.969 -112.111 178.478 113.7 391.743 137.823 121.376 293.845 -1214.52 PRESSAVG: 256000 564.565 -100.624 76.113 -100.624 540.006 -37.3727 71.1645 -26.3551 -1112.76 GPRESSAVG: 256000 558.919 -103.114 77.7482 -100.722 537.662 -35.4751 81.2468 -29.5348 -1116.41 TIMING: 256000 CPU: 5938.35, 0.0232033/step Wall: 5938.35, 0.0232033/step, 37.0221 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 256000 6511.2140 12305.1837 5068.8801 257.5964 -113593.4306 1272.6422 0.4373 0.0000 35157.3024 -53020.1745 308.0264 -88177.4770 -52841.6536 309.6206 -12359.4392 -145.9373 454428.3840 -2.7311 -6.6079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 256000 WRITING COORDINATES TO DCD FILE AT STEP 256000 WRITING COORDINATES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART VELOCITIES SMD 256100 -10.4725 -11.7891 4.77236 0 0 -135.857 PRESSURE: 256100 -11860.7 -22.858 203.79 -22.858 -11522.2 64.5503 199.89 64.5983 -13763.8 GPRESSURE: 256100 456.149 10.2757 281.125 -99.1385 696.33 79.7848 174.478 95.0303 -1344.73 PRESSAVG: 256100 688.616 -76.4599 67.617 -76.4599 515.788 -20.6295 63.3327 -15.9347 -1164.53 GPRESSAVG: 256100 688.442 -69.7311 67.953 -67.3794 516.715 -29.067 50.0482 -10.8319 -1169.58 ENERGY: 256100 6436.3650 12284.1373 5099.4192 237.4863 -113534.2060 1344.2329 0.7121 0.0000 35129.5921 -53002.2612 307.7836 -88131.8532 -52812.2418 309.7815 -12382.2336 -64.0833 455591.2315 13.2921 11.8580 SMD 256200 -10.8818 -12.0519 4.51021 0 0 -117.712 PRESSURE: 256200 -11577.3 49.5425 191.338 49.5425 -11895.5 96.7365 188.255 100.353 -13450.1 GPRESSURE: 256200 456.089 -49.6569 143.341 -178.09 382.321 65.6152 273.033 233.362 -1433.41 PRESSAVG: 256200 600.546 -57.2358 6.66442 -57.2358 497.65 -5.96879 1.97265 -4.53873 -1101.65 GPRESSAVG: 256200 604.693 -49.8233 9.30161 -73.9807 502.274 1.02355 -1.9429 1.23055 -1102.18 ENERGY: 256200 6467.1104 12164.6395 5073.4172 238.8813 -113386.9794 1090.2165 1.2746 0.0000 35357.3927 -52994.0473 309.7795 -88351.4400 -52810.8360 309.5998 -12307.6248 -198.3323 455757.4182 -1.1504 1.5967 LDB: ============= START OF LOAD BALANCING ============== 5987.4 LDB: ============== END OF LOAD BALANCING =============== 5987.4 SMD 256300 -10.805 -11.904 5.02585 0 0 -153.608 PRESSURE: 256300 -11288.4 -184.259 306.351 -184.259 -11162.2 -356.442 298.398 -351.172 -13041.3 GPRESSURE: 256300 910.209 -219.512 126.01 -341.91 1029.21 -197.487 141.351 -161.769 -906.75 PRESSAVG: 256300 674.514 -198.482 97.0912 -198.482 537.086 -33.4524 90.032 -31.0538 -1141.39 GPRESSAVG: 256300 673.269 -205.138 92.8109 -203.094 540.587 -31.0316 95.3483 -22.5644 -1140.73 ENERGY: 256300 6409.7624 12206.2304 5046.2830 237.5482 -114039.4342 1547.5768 2.1992 0.0000 35640.5819 -52949.2523 312.2606 -88589.8342 -52759.1895 309.7874 -11830.6273 344.2230 454424.5110 23.4038 24.3757 LDB: ============= START OF LOAD BALANCING ============== 5989.73 LDB: TIME 5989.74 LOAD: AVG 1.53797 MAX 1.60442 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25497 LDB: TIME 5989.74 LOAD: AVG 1.53797 MAX 1.60442 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25497 LDB: ============== END OF LOAD BALANCING =============== 5989.74 SMD 256400 -11.1397 -11.9672 4.98655 0 0 -150.947 PRESSURE: 256400 -11903.4 -179.406 291.129 -179.406 -11885.9 -81.0611 281.815 -66.6516 -13413.1 GPRESSURE: 256400 356.672 -148.117 240.359 -217.999 462.524 70.7304 62.846 43.9677 -1297.73 PRESSAVG: 256400 660.335 -126.338 1.69705 -126.338 532.612 -98.8406 -4.62884 -87.2103 -1117.4 GPRESSAVG: 256400 656.342 -121.157 4.75495 -117.424 524.194 -97.1649 1.84686 -98.1762 -1099.32 ENERGY: 256400 6410.1748 12267.4931 5065.3569 254.4851 -113068.7195 881.3514 1.9676 0.0000 35313.4389 -52874.4518 309.3944 -88187.8907 -52695.5722 309.6666 -12400.8111 -159.5124 456361.4206 25.1807 27.0732 SMD 256500 -11.5142 -11.9938 4.6941 0 0 -130.697 PRESSURE: 256500 -11358.3 80.8297 319.416 80.8297 -11538 -167.736 313.672 -163.992 -12909.6 GPRESSURE: 256500 803.904 230.452 195.945 -11.9404 793.978 -72.1253 407.359 73.9482 -1034.51 PRESSAVG: 256500 637.099 -51.2586 83.7851 -51.2586 399.043 -20.1717 77.7188 -8.74507 -1124.02 GPRESSAVG: 256500 632.076 -54.6046 83.7963 -49.0103 407.357 -31.5734 85.9996 -9.53034 -1127.44 ENERGY: 256500 6420.9554 12348.3183 5046.3002 256.0552 -113641.0961 1405.5738 2.6839 0.0000 35232.4935 -52928.7159 308.6852 -88161.2094 -52742.9583 309.8773 -11935.2948 187.7897 454514.2126 -29.2915 -29.3360 SMD 256600 -10.9268 -12.1094 4.69412 0 0 -130.768 PRESSURE: 256600 -11416.1 -215.538 -22.1847 -215.538 -11806.5 -107.629 -34.0849 -98.9488 -13161.5 GPRESSURE: 256600 735.278 -128.033 -92.2252 -122.358 450.412 -125.01 -26.7781 -105.145 -1006.44 PRESSAVG: 256600 690.297 -18.5147 16.1195 -18.5147 481.95 -100.025 8.7838 -95.3427 -1190.25 GPRESSAVG: 256600 688.779 -18.6759 20.1403 -15.7847 485.233 -90.3157 -1.48161 -87.3669 -1194.49 ENERGY: 256600 6425.6939 12312.1331 5087.8818 244.7502 -113485.2576 1237.5186 2.8159 0.0000 35302.1922 -52872.2719 309.2959 -88174.4641 -52687.4138 309.5218 -12128.0410 59.7511 454712.9099 -6.0017 -6.8265 SMD 256700 -10.9978 -12.7438 4.9738 0 0 -150.27 PRESSURE: 256700 -12005.9 -115.265 122.026 -115.265 -12515.7 -301.741 111.04 -294.624 -13622.2 GPRESSURE: 256700 324.886 -91.145 116.632 -168.078 -131.442 -202.248 11.1318 -132.653 -1720.35 PRESSAVG: 256700 556.4 -112.122 78.2061 -112.122 540.661 -143.463 67.1281 -137.503 -1137.2 GPRESSAVG: 256700 568.583 -113.195 68.6686 -107.176 529.735 -145.458 58.8334 -132.724 -1140.92 ENERGY: 256700 6469.0667 12329.6328 5042.1963 251.8718 -113099.9590 925.6208 1.3194 0.0000 35178.3797 -52901.8715 308.2111 -88080.2512 -52717.1893 309.6313 -12714.5937 -508.9678 455169.1471 -13.3798 -14.2000 SMD 256800 -10.8166 -12.8576 4.95643 0 0 -149.132 PRESSURE: 256800 -11343.5 -393.225 -234.146 -393.225 -11697 -110.34 -245.342 -101.894 -13000.4 GPRESSURE: 256800 930.901 -413.924 -125.266 -421.262 724.415 -209.401 -5.65282 -90.8157 -558.08 PRESSAVG: 256800 625.979 -151.042 -24.7349 -151.042 595.867 -152.946 -36.4357 -146.351 -1142.74 GPRESSAVG: 256800 610.419 -164.957 -20.6553 -145.664 591.271 -159.502 -32.0316 -159.217 -1139.08 ENERGY: 256800 6429.2014 12317.5483 5029.2386 239.0854 -113653.1813 1462.4039 0.9571 0.0000 35283.6217 -52891.1251 309.1331 -88174.7468 -52704.4906 310.0377 -12013.6498 365.7452 453910.3651 26.3684 20.8699 SMD 256900 -10.6156 -12.6951 4.85187 0 0 -141.936 PRESSURE: 256900 -12438.6 93.9156 322.261 93.9156 -11637.6 -266.824 306.036 -261.968 -13580.3 GPRESSURE: 256900 82.5167 172.582 356.693 123.334 325.023 -345.623 340.575 -207.897 -1362.19 PRESSAVG: 256900 570.744 -195.565 70.9651 -195.565 498.167 -130.851 57.77 -122.106 -1091.65 GPRESSAVG: 256900 581.165 -177.865 70.9059 -205.2 502.678 -123.955 54.5815 -118.796 -1094.86 ENERGY: 256900 6546.2760 12450.0994 5006.5493 232.6504 -113224.8910 924.7183 1.9762 0.0000 35057.0518 -53005.5697 307.1481 -88062.6215 -52827.1586 309.3612 -12552.1520 -318.2154 454559.7907 -7.5800 -3.6717 SMD 257000 -10.4545 -12.7762 4.5716 0 0 -122.533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 257000 -11426.2 -341.302 260.462 -341.302 -11042 -125.901 260.838 -118.476 -13479.7 GPRESSURE: 257000 693.621 -342.651 234.883 -124.911 981.915 3.46538 469.618 80.8821 -1282.71 PRESSAVG: 257000 598.89 -150.737 -20.1734 -150.737 506.342 -172.998 -26.4763 -166.833 -1211.01 GPRESSAVG: 257000 602.52 -155.185 -16.4935 -155.189 509.319 -164.071 -22.2949 -163.688 -1212.73 TIMING: 257000 CPU: 5961.61, 0.023264/step Wall: 5961.61, 0.023264/step, 37.1126 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 257000 6392.0604 12282.3591 5077.2649 230.5498 -113252.4780 1096.8901 0.4534 0.0000 35229.9428 -52942.9574 308.6628 -88172.9002 -52754.6619 308.9322 -11982.6354 130.9415 454238.9352 -35.2587 -33.6303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 257000 WRITING COORDINATES TO DCD FILE AT STEP 257000 WRITING COORDINATES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART VELOCITIES SMD 257100 -10.3547 -12.8535 4.7962 0 0 -138.208 PRESSURE: 257100 -11888.8 102.825 311.333 102.825 -11691.7 -100.845 319.357 -93.3426 -13418.6 GPRESSURE: 257100 502.837 -176.341 223.09 20.4302 601.843 -117.471 302.331 -61.5933 -1100.06 PRESSAVG: 257100 653.994 -215.414 69.6897 -215.414 622.147 -167.91 74.1729 -161.053 -1211.69 GPRESSAVG: 257100 658.658 -227.903 64.3713 -211.228 622.831 -178.865 73.6136 -171.569 -1202.89 ENERGY: 257100 6510.6805 12355.6358 4985.8509 254.3212 -113591.9037 1340.1726 0.7417 0.0000 35238.4370 -52906.0639 308.7373 -88144.5009 -52726.0447 309.5517 -12333.0318 1.5385 455044.8366 21.4849 26.2015 SMD 257200 -10.914 -12.8325 5.06265 0 0 -156.79 PRESSURE: 257200 -11800.8 -40.8873 107.183 -40.8873 -12332.9 -480.253 111.309 -482.08 -13643.3 GPRESSURE: 257200 400.589 -205.67 154.924 -233.635 403.303 -412.385 111.614 -177.277 -1300.92 PRESSAVG: 257200 652.068 -187.464 -19.7988 -187.464 545.022 -72.0651 -16.8484 -68.4084 -1169 GPRESSAVG: 257200 644.962 -182.173 -21.2519 -183.977 550.553 -71.3398 -15.3973 -59.7453 -1173.36 ENERGY: 257200 6458.9574 12364.2094 5013.6433 274.7714 -113416.5890 1076.6435 0.7323 0.0000 35335.9707 -52891.6611 309.5918 -88227.6317 -52708.2795 309.6790 -12592.3256 -165.6759 456027.0173 9.3649 7.3857 SMD 257300 -10.6047 -13.23 4.83523 0 0 -141.058 PRESSURE: 257300 -11435.5 -423.739 65.4359 -423.739 -11546.1 -146.265 72.3689 -145.516 -12810.6 GPRESSURE: 257300 916.411 -184.569 -5.11232 -156.47 779.219 -210.578 48.9794 -71.2973 -731.857 PRESSAVG: 257300 560.496 -239.548 125.383 -239.548 611.54 -131.644 131.633 -128.89 -1205.29 GPRESSAVG: 257300 558.394 -232.923 131.466 -236.539 599.779 -123.003 117.992 -135.171 -1206.82 ENERGY: 257300 6393.1939 12199.5453 5039.6551 237.9940 -113627.0102 1286.3139 0.4589 0.0000 35506.9150 -52962.9341 311.0895 -88469.8491 -52778.5334 309.4297 -11930.7673 321.2577 454937.3501 -11.0848 -16.2164 SMD 257400 -10.7425 -12.4835 4.99244 0 0 -152.051 PRESSURE: 257400 -12255.2 -123.855 555.746 -123.855 -12068.5 -289.073 564.519 -286.903 -13428.1 GPRESSURE: 257400 -21.2886 -143.197 179.928 -60.9912 58.9906 -145.081 320.209 -48.9618 -1601.3 PRESSAVG: 257400 490.588 -170.94 184.272 -170.94 481.619 -152.04 190.453 -150.402 -1003.18 GPRESSAVG: 257400 489.384 -171.181 164.191 -177.231 486.746 -157.764 199.615 -148.064 -1013.98 ENERGY: 257400 6435.7443 12283.2759 5105.8340 250.2632 -112959.8264 844.2766 0.6357 0.0000 35137.4620 -52902.3347 307.8526 -88039.7968 -52713.9195 309.9466 -12583.9338 -521.2004 456741.7849 -10.3260 -12.6178 SMD 257500 -10.9442 -12.5623 4.64833 0 0 -128.212 PRESSURE: 257500 -12163.2 -166.77 322.446 -166.77 -10947.6 149.324 324.345 160.082 -12904.1 GPRESSURE: 257500 148.73 84.0721 218.933 -143.568 988.383 114.371 343.94 -17.6457 -972.179 PRESSAVG: 257500 490.439 -104.054 229.773 -104.054 605.048 -126.858 234.1 -121.38 -1086.67 GPRESSAVG: 257500 491.439 -99.945 243.51 -100.923 604.327 -138.16 241.257 -119.524 -1087.95 ENERGY: 257500 6423.2748 12362.4760 5050.3212 265.7960 -113389.8523 1142.6666 0.5779 0.0000 35162.0109 -52982.7289 308.0677 -88144.7397 -52800.2640 309.7051 -12004.9518 54.9779 455678.3051 2.9390 2.6054 SMD 257600 -10.5493 -13.0459 4.69939 0 0 -131.829 PRESSURE: 257600 -11870.8 188.579 140.116 188.579 -11396 -236.043 145.143 -230.236 -12869 GPRESSURE: 257600 525.424 205.504 140.623 127.766 605.553 -116.515 309.24 50.3451 -1066.83 PRESSAVG: 257600 597.412 16.7952 100.983 16.7952 576.623 -42.4233 101.816 -33.7891 -1149.02 GPRESSAVG: 257600 601.613 6.71981 109.994 21.4888 582.515 -38.0962 109.452 -29.2254 -1144.73 ENERGY: 257600 6451.8745 12290.1424 5015.4732 255.6085 -113732.7124 1320.2117 0.4523 0.0000 35444.3094 -52954.6404 310.5410 -88398.9498 -52763.7076 309.8430 -12045.2331 21.3811 454880.5134 8.3391 13.1310 SMD 257700 -10.9428 -12.9675 4.85972 0 0 -143.038 PRESSURE: 257700 -11914.8 -26.4542 255.849 -26.4542 -12076.6 -311.304 266.67 -297.247 -13474.3 GPRESSURE: 257700 256.492 -72.8674 28.5165 -87.3405 330.149 -242.505 20.8529 -44.3407 -1500.36 PRESSAVG: 257700 656.3 -78.7843 93.9369 -78.7843 541.769 -147.246 98.8415 -138.608 -1262.61 GPRESSAVG: 257700 657.855 -76.9138 84.7234 -85.9083 548.639 -130.546 91.9592 -142.663 -1255.54 ENERGY: 257700 6498.9194 12222.8695 5048.0569 250.7847 -113350.9260 1121.2758 0.9242 0.0000 35238.8563 -52969.2391 308.7409 -88208.0954 -52781.2569 310.5464 -12488.5431 -304.5746 455189.0839 -21.5145 -16.3494 SMD 257800 -11.0403 -12.6591 5.45042 0 0 -184.148 PRESSURE: 257800 -11457.4 -264.208 291.675 -264.208 -11492.5 -166.92 300.401 -164.994 -13135.3 GPRESSURE: 257800 791.822 -140.324 272.314 -174.751 909.174 -297.02 229.098 -147.253 -921.825 PRESSAVG: 257800 601.903 -102.908 90.6732 -102.908 534.515 -67.4594 102.283 -61.2189 -1114.37 GPRESSAVG: 257800 601.085 -94.6606 87.1884 -94.1397 531.707 -73.2885 99.4308 -56.0415 -1109.71 ENERGY: 257800 6400.8317 12231.1891 5050.6505 248.0166 -113608.3409 1112.6630 0.3662 0.0000 35606.2426 -52958.3811 311.9598 -88564.6237 -52767.3017 310.0016 -12028.3820 259.7236 454561.4528 7.3497 7.6953 SMD 257900 -11.2185 -12.7685 5.11163 0 0 -160.679 PRESSURE: 257900 -11901.8 -90.9086 308.589 -90.9086 -11949.4 -353.883 321.806 -354.282 -13565.1 GPRESSURE: 257900 399.476 -152.866 440.542 63.323 237.457 -205.038 351.683 -328.078 -1370.46 PRESSAVG: 257900 610.167 -33.331 243.315 -33.331 537.935 -107.775 254.545 -107.124 -1145.04 GPRESSAVG: 257900 605.443 -38.1996 247.639 -35.708 535.865 -119.869 245.556 -111.331 -1149.36 ENERGY: 257900 6500.9425 12180.3622 5042.6003 245.4544 -113442.3519 1142.8572 0.7602 0.0000 35274.5717 -53054.8034 309.0539 -88329.3751 -52873.0520 309.1606 -12472.1000 -244.5096 455235.9150 1.0193 -2.6847 SMD 258000 -10.9201 -12.8196 4.93313 0 0 -148.347 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 258000 -11238 -125.837 46.8677 -125.837 -11255.2 -492.195 63.7967 -483.972 -13291.8 GPRESSURE: 258000 1036.83 -188.219 182.815 -137.135 875.012 -189.573 138.415 -86.4505 -1070.11 PRESSAVG: 258000 596.735 -36.7938 218.204 -36.7938 613.097 -154.916 232.478 -151.233 -1201.19 GPRESSAVG: 258000 604.632 -36.5603 210.514 -38.017 606.327 -144.873 248.276 -152.36 -1202.03 TIMING: 258000 CPU: 5984.85, 0.0232406/step Wall: 5984.85, 0.0232406/step, 37.0687 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 258000 6406.2784 12304.8024 5098.5678 245.0584 -113680.1168 1408.6368 1.2820 0.0000 35226.6947 -52988.7964 308.6344 -88215.4911 -52805.4480 309.5113 -11928.3274 280.5791 455311.6552 2.8808 2.9771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 258000 WRITING COORDINATES TO DCD FILE AT STEP 258000 WRITING COORDINATES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART VELOCITIES SMD 258100 -10.5977 -13.1523 4.885 0 0 -145.072 PRESSURE: 258100 -11479.6 -85.2509 218.276 -85.2509 -11020.4 -164.03 230.076 -158.035 -13079.3 GPRESSURE: 258100 811.31 71.9895 165.249 124.739 1114.23 -183.377 229.992 -184.618 -704.208 PRESSAVG: 258100 550.66 3.05851 104.873 3.05851 577.223 -95.8191 118.249 -89.9063 -1186.53 GPRESSAVG: 258100 542.881 -13.3362 117.519 7.23787 579.912 -94.5983 108.164 -80.1808 -1185.8 ENERGY: 258100 6400.3583 12256.0150 5058.3405 237.0111 -113860.8471 1567.3262 0.8486 0.0000 35338.4952 -53002.4523 309.6139 -88340.9475 -52806.8659 309.6004 -11859.7703 407.1100 454668.3612 -19.5474 -21.0039 SMD 258200 -11.2981 -13.2057 4.93229 0 0 -148.427 PRESSURE: 258200 -11476.3 -217.846 -154.081 -217.846 -11543.7 15.794 -146.997 15.6198 -13830.7 GPRESSURE: 258200 568.926 -154.823 -138.489 -165.442 525.072 17.3425 -94.3833 8.42056 -1189.38 PRESSAVG: 258200 560.186 -161.627 85.303 -161.627 579.143 -35.1879 97.3514 -31.5776 -1143.3 GPRESSAVG: 258200 563.714 -144.005 72.8591 -173.111 577.419 -46.4468 109.635 -44.8615 -1140.75 ENERGY: 258200 6403.9976 12435.8099 5078.5130 248.0929 -113505.2177 1100.8656 0.6692 0.0000 35269.3713 -52967.8982 309.0083 -88237.2695 -52777.7290 309.8978 -12283.5683 -31.7944 455003.3426 -1.3251 0.1270 SMD 258300 -11.1375 -12.9502 4.60749 0 0 -125.93 PRESSURE: 258300 -11387 -69.9196 31.2867 -69.9196 -11706.3 -434.819 38.7479 -439.378 -13884.2 GPRESSURE: 258300 553.581 -41.5028 208.679 -171.005 318.04 -66.3531 164.691 -180.182 -1380.8 PRESSAVG: 258300 675.576 -171.647 -25.3989 -171.647 630.954 43.1935 -17.7257 37.2809 -1226.79 GPRESSAVG: 258300 684.588 -177.898 -27.2136 -166.118 631.652 52.3924 -23.1415 42.3816 -1237.75 ENERGY: 258300 6505.6389 12303.9376 5133.6681 256.9074 -113589.0129 1166.9337 0.3478 0.0000 35314.3595 -52907.2200 309.4025 -88221.5795 -52724.3086 310.0023 -12325.8387 -169.7255 455225.6987 26.5800 26.1636 SMD 258400 -10.8936 -13.0072 4.62325 0 0 -127.094 PRESSURE: 258400 -12333.3 -125.981 101.954 -125.981 -11474.2 76.4083 110.214 69.5594 -13920.9 GPRESSURE: 258400 541.006 -149.113 222.273 -122.382 558.751 29.5242 174.544 177.619 -1340.01 PRESSAVG: 258400 536.571 -108.435 90.2544 -108.435 720.864 -72.141 98.8341 -78.6463 -1195.52 GPRESSAVG: 258400 535.781 -97.0934 94.0291 -110.357 726.36 -70.1209 90.1562 -91.4743 -1193.02 ENERGY: 258400 6449.2064 12230.3921 5094.8940 264.3109 -113459.2611 1184.8469 1.6920 0.0000 35353.0603 -52880.8585 309.7415 -88233.9189 -52688.4081 309.9997 -12576.1119 -80.0854 454379.3203 20.6371 23.0392 SMD 258500 -10.9989 -13.1126 5.05047 0 0 -156.847 PRESSURE: 258500 -12039.9 10.7596 -47.2604 10.7596 -11828 181.626 -43.7492 183.726 -13722.1 GPRESSURE: 258500 408.96 -36.017 196.096 -11.8716 209.688 51.3148 180.535 -38.7722 -1503.82 PRESSAVG: 258500 639.085 -183.81 171.497 -183.81 581.479 -56.8896 178.64 -60.4688 -1208.59 GPRESSAVG: 258500 629.752 -190.539 186.412 -175.924 574.121 -62.8829 177.857 -48.6996 -1201.28 ENERGY: 258500 6374.6364 12390.7383 5040.6918 225.0929 -113441.0801 1186.6017 0.3975 0.0000 35316.7124 -52906.2092 309.4231 -88222.9216 -52719.4591 310.1534 -12530.0096 -295.0579 455018.1573 3.9930 0.8631 SMD 258600 -10.7131 -12.9917 5.00768 0 0 -153.943 PRESSURE: 258600 -11485.7 70.1393 -70.2872 70.1393 -11284.8 206.484 -64.2868 214.578 -12595.5 GPRESSURE: 258600 759.641 64.5112 145.021 81.5346 850.178 31.7952 -12.5258 29.7999 -681.086 PRESSAVG: 258600 648.566 -105.935 83.2912 -105.935 553.551 58.4298 87.6396 63.4825 -1196.01 GPRESSAVG: 258600 644.643 -109.376 70.2647 -99.3145 559.336 51.7485 83.8936 61.1969 -1196.69 ENERGY: 258600 6408.2325 12261.8675 5087.5973 252.5808 -113565.9948 1306.4442 0.9075 0.0000 35355.3259 -52893.0392 309.7614 -88248.3651 -52701.1184 310.2550 -11788.6910 309.5776 454405.6447 2.0365 2.4294 SMD 258700 -10.6376 -12.9114 5.04979 0 0 -156.939 PRESSURE: 258700 -11941.3 -421.772 141.809 -421.772 -11313.9 253.181 149.832 266.952 -13283.6 GPRESSURE: 258700 327.598 -385.589 212.71 -342.798 630.827 200.386 289.582 303.717 -1173.63 PRESSAVG: 258700 664.412 -120.517 -12.0771 -120.517 565.372 20.2723 -6.74656 34.2798 -1203.79 GPRESSAVG: 258700 665.584 -122.348 -6.36215 -134.333 563.577 27.0343 4.25899 30.4122 -1199.75 ENERGY: 258700 6448.0799 12242.3374 5061.5481 267.1539 -113388.5242 1125.2929 1.3144 0.0000 35344.9365 -52897.8611 309.6704 -88242.7976 -52713.7805 310.0999 -12179.6054 -71.7347 455272.8674 8.6647 9.8040 SMD 258800 -10.794 -12.793 5.32258 0 0 -175.961 PRESSURE: 258800 -12125.1 -245.572 164.536 -245.572 -12172 8.50287 162.354 14.9475 -13260.9 GPRESSURE: 258800 147.213 -89.3624 163.61 -112.562 390.433 166.732 41.4347 235.293 -1286.5 PRESSAVG: 258800 637.063 -148.94 140.206 -148.94 551.268 61.9175 140.757 72.4058 -1244.55 GPRESSAVG: 258800 646.103 -150.793 137.111 -154.449 553.317 60.4355 140.539 70.3372 -1252.03 ENERGY: 258800 6492.9858 12299.6730 5078.2119 241.5349 -113427.5708 1160.5561 2.4047 0.0000 35226.1429 -52926.0616 308.6296 -88152.2044 -52742.4626 309.3616 -12519.3241 -249.6185 454791.7306 -18.7409 -17.5373 SMD 258900 -10.8457 -12.891 4.86917 0 0 -144.528 PRESSURE: 258900 -11392 -282.232 518.82 -282.232 -11879.8 45.4479 523.978 49.7728 -13522.3 GPRESSURE: 258900 1015.07 -255.525 220.334 -49.9534 685.765 -146.381 326.807 -75.9457 -901.016 PRESSAVG: 258900 658.528 -58.516 220.661 -58.516 494.192 105.146 222.131 109.999 -1185.31 GPRESSAVG: 258900 655.328 -56.5063 221.245 -42.3754 494.967 111.992 211.394 111.34 -1182.42 ENERGY: 258900 6364.4674 12384.2431 5110.1774 257.3618 -113476.2968 1179.2927 2.0540 0.0000 35229.2350 -52949.4655 308.6566 -88178.7005 -52764.3990 310.1304 -12264.6932 266.6062 454408.6053 -10.8630 -10.7093 SMD 259000 -10.5153 -13.0799 4.89935 0 0 -146.695 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 259000 -11532.5 -558.499 618.753 -558.499 -11891.4 117.114 618.921 118.677 -13750.6 GPRESSURE: 259000 778.426 -208.832 532.14 -392.009 499.552 35.1425 520.869 37.0652 -1370.72 PRESSAVG: 259000 658.745 -203.946 223.666 -203.946 483.117 53.2251 226.053 55.448 -1153.97 GPRESSAVG: 259000 651.251 -200.557 209.86 -208.118 478.288 49.5171 243.06 59.2469 -1146.83 TIMING: 259000 CPU: 6007.93, 0.023075/step Wall: 6007.93, 0.023075/step, 36.7982 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 259000 6448.5086 12422.4643 5041.5788 237.3765 -113546.1947 1202.0757 1.2361 0.0000 35259.1747 -52933.7801 308.9190 -88192.9547 -52751.7194 310.1466 -12391.4657 -30.9134 453609.7916 -4.0372 -5.7651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 259000 WRITING COORDINATES TO DCD FILE AT STEP 259000 WRITING COORDINATES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART VELOCITIES SMD 259100 -11.0234 -12.4918 4.76789 0 0 -137.63 PRESSURE: 259100 -11331.6 -268.75 153.769 -268.75 -11548.2 131.835 154.414 135.291 -13802.5 GPRESSURE: 259100 941.762 -158.112 248.452 -151.733 719.698 -30.6654 231.507 -62.8628 -1495.58 PRESSAVG: 259100 632.628 -210.156 150.068 -210.156 450.374 102.91 149.731 106.028 -1119.14 GPRESSAVG: 259100 643.189 -200.301 161.396 -220.612 447.461 92.9519 144.487 103.202 -1126.83 ENERGY: 259100 6464.0783 12126.1448 5113.2122 237.7326 -113390.2548 1157.8901 0.6315 0.0000 35269.9084 -53020.6568 309.0130 -88290.5652 -52835.1773 310.1005 -12227.4396 55.2922 454714.2793 -12.0466 -12.0615 SMD 259200 -11.0899 -12.2494 5.20194 0 0 -167.857 PRESSURE: 259200 -11604.9 -7.63232 231.158 -7.63232 -12254.5 497.738 240.194 507.813 -13662.2 GPRESSURE: 259200 598.485 56.1738 204.562 182.44 255.365 312.655 241.32 287.521 -1603.84 PRESSAVG: 259200 791.985 -170.261 193.234 -170.261 547.709 94.1631 196.469 101.2 -1255.58 GPRESSAVG: 259200 781.309 -176.739 182.395 -168.996 552.263 96.0559 197.082 105.258 -1259.03 ENERGY: 259200 6358.7517 12235.9905 5087.1019 238.4270 -113534.5925 1338.8165 3.7104 0.0000 35229.6526 -53042.1419 308.6603 -88271.7945 -52848.7899 309.5483 -12507.1850 -249.9959 455575.9807 28.0365 24.8479 SMD 259300 -10.746 -12.2447 5.0543 0 0 -157.668 PRESSURE: 259300 -11480.1 -222.863 209.4 -222.863 -11354.3 54.0313 209.463 61.8184 -13514.7 GPRESSURE: 259300 786.666 -68.8826 98.3093 -125.33 841.387 52.5651 104.607 242.667 -1501.92 PRESSAVG: 259300 745.147 -142.101 71.0468 -142.101 528.238 25.1728 74.5909 35.2362 -1269.31 GPRESSAVG: 259300 745.332 -144.649 80.6345 -141.099 524.918 33.9897 62.9527 31.1296 -1264.74 ENERGY: 259300 6412.8527 12296.0510 5040.7280 234.4283 -113400.9987 1082.6249 0.9141 0.0000 35260.3918 -53073.0079 308.9296 -88333.3998 -52892.8660 309.6015 -12116.3449 42.0432 454614.5610 1.3584 1.8365 SMD 259400 -10.1332 -12.4218 4.74834 0 0 -136.48 PRESSURE: 259400 -11017.2 -95.232 221.401 -95.232 -11557.4 -129.06 215.751 -114.911 -12874.7 GPRESSURE: 259400 1120.64 -19.6957 278.718 -53.5492 842.869 -109.311 114.526 81.4146 -855.991 PRESSAVG: 259400 676.847 -160.587 197.123 -160.587 549.051 5.12645 192.67 17.3642 -1296.72 GPRESSAVG: 259400 679.549 -158.128 202.009 -160.081 545.943 3.44419 203.229 18.7176 -1299.45 ENERGY: 259400 6392.2728 12337.1498 5061.7526 250.0610 -113547.9517 1180.6175 0.7889 0.0000 35272.1122 -53053.1969 309.0323 -88325.3091 -52866.4817 309.7729 -11816.4527 369.1711 453678.4636 -23.6061 -24.6536 SMD 259500 -9.75173 -12.5457 4.8031 0 0 -140.355 PRESSURE: 259500 -11724.8 81.9026 285.671 81.9026 -12343.1 123.279 281.396 134.914 -13156.1 GPRESSURE: 259500 503.517 -0.308279 67.8109 -4.92653 -22.3138 -101.561 117.639 120.63 -1315.93 PRESSAVG: 259500 761.173 -26.1068 184.208 -26.1068 521.026 67.7788 180.281 82.4118 -1291.04 GPRESSAVG: 259500 762.806 -32.3859 192.339 -27.9102 524.35 61.6238 178.859 85.4791 -1290.83 ENERGY: 259500 6315.0402 12240.5046 5071.2933 251.8228 -113224.7136 935.4138 1.2510 0.0000 35401.6696 -53007.7183 310.1674 -88409.3879 -52816.6660 309.3783 -12408.0216 -278.2429 454745.8255 -2.9467 -1.2254 SMD 259600 -10.5949 -12.1233 4.76523 0 0 -137.793 PRESSURE: 259600 -11014.7 138.954 530.452 138.954 -11289.7 51.8825 526.051 62.0734 -12245.2 GPRESSURE: 259600 1102.31 10.4716 414.455 -65.1706 712.695 -37.0567 184.952 46.1158 -753.815 PRESSAVG: 259600 635.21 -99.948 258.766 -99.948 484.809 70.8321 253.288 85.227 -1130.83 GPRESSAVG: 259600 642.248 -89.4807 242.829 -94.6684 485.44 69.4042 251.718 89.5957 -1133.83 ENERGY: 259600 6317.6129 12325.1246 5074.3791 262.9995 -113554.3433 1349.3999 1.1552 0.0000 35167.3169 -53056.3554 308.1142 -88223.6722 -52871.0978 308.6585 -11516.5146 353.7305 454196.6161 -3.6039 -2.0481 SMD 259700 -10.2866 -12.0157 4.9381 0 0 -149.873 PRESSURE: 259700 -11801.1 225.88 435.736 225.88 -11787.4 470.372 447.12 482.311 -13611.3 GPRESSURE: 259700 546.482 -75.9737 337.268 -34.5758 339.295 453.433 313.258 391.519 -1377.72 PRESSAVG: 259700 618.665 -1.27968 296.961 -1.27968 423.039 130.332 303.104 138.741 -1073.34 GPRESSAVG: 259700 624.833 -22.9537 295.27 3.74564 424.957 144.46 306.664 134.15 -1069.36 ENERGY: 259700 6432.4189 12212.5989 5069.9641 244.5837 -113640.6318 1161.8976 1.9001 0.0000 35392.7725 -53124.4960 310.0895 -88517.2685 -52940.4640 308.8966 -12399.9377 -163.9804 455945.5200 -10.5440 -6.5218 SMD 259800 -10.5103 -12.4281 4.6674 0 0 -131.135 PRESSURE: 259800 -11641.7 -169.706 101.837 -169.706 -11674.1 -232.208 109.672 -219.538 -13265.9 GPRESSURE: 259800 667.547 -192.929 235.181 -183.238 742.159 -257.011 251.277 -16.8517 -1057.26 PRESSAVG: 259800 668.105 -1.50617 175.755 -1.50617 484.782 -3.4259 184.832 9.25724 -1125.56 GPRESSAVG: 259800 653.835 10.3648 184.068 -7.62818 493.1 -11.0243 183.831 12.1648 -1120.97 ENERGY: 259800 6329.2725 12222.1900 5119.9747 266.6426 -113738.2473 1502.9211 1.5104 0.0000 35207.2208 -53088.5152 308.4638 -88295.7360 -52903.5140 308.8751 -12193.8835 117.4819 455516.2056 9.1083 8.6562 SMD 259900 -10.5667 -12.9929 5.25017 0 0 -171.695 PRESSURE: 259900 -12055.3 -78.8765 56.218 -78.8765 -11930.5 -238.715 64.7723 -222.173 -13066.6 GPRESSURE: 259900 857.73 4.46154 209.98 82.2348 560.58 -4.86025 -11.1949 -91.6483 -1031.95 PRESSAVG: 259900 605.64 -92.8599 159.327 -92.8599 439.007 -16.5672 170.174 -3.57197 -973.376 GPRESSAVG: 259900 614.298 -89.7678 155.37 -104.709 439.656 -12.1915 173.436 -8.64955 -984.926 ENERGY: 259900 6422.4843 12346.9972 5055.4508 232.8930 -113695.1371 1488.1185 1.2344 0.0000 35069.6597 -53078.2992 307.2585 -88147.9588 -52889.8660 308.8410 -12350.8143 128.7856 455110.6383 23.7570 23.0093 SMDTITLE: TS CURRENT_POSITION FORCE SMD 260000 -10.7055 -12.8706 4.80034 0 0 -140.51 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 260000 -12101.1 -140.139 496.127 -140.139 -11697.4 -108.465 499.602 -85.1314 -12922.6 GPRESSURE: 260000 718.894 -182.165 332.61 -67.5608 690.844 -20.1588 181.9 -104.476 -718.118 PRESSAVG: 260000 512.281 -39.7427 231.577 -39.7427 559.043 -55.1222 236.437 -33.8838 -1096.95 GPRESSAVG: 260000 504.465 -39.996 231.094 -29.2624 547.26 -62.8836 228.857 -24.0117 -1086.02 TIMING: 260000 CPU: 6031.07, 0.0231444/step Wall: 6031.07, 0.0231444/step, 36.9025 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 6394.5777 12158.0105 5058.0988 239.8004 -113898.9816 1562.2475 2.1965 0.0000 35345.3323 -53138.7180 309.6738 -88484.0503 -52948.9788 309.3578 -12240.3707 230.5400 454316.1192 -8.5419 -11.4307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES SMD 260100 -10.5385 -12.3397 4.82142 0 0 -142.044 PRESSURE: 260100 -12034 19.8242 334.559 19.8242 -11877.5 -81.3395 338.801 -61.4031 -13110.1 GPRESSURE: 260100 634.084 120.929 311.042 -16.7073 498.949 65.647 382.398 5.08769 -956.567 PRESSAVG: 260100 564.733 -97.7893 201.578 -97.7893 570.835 -55.4495 205.831 -32.229 -1072.48 GPRESSAVG: 260100 566.468 -107.278 195.423 -93.1302 578.246 -55.4316 213.571 -41.2677 -1084.53 ENERGY: 260100 6383.8689 12219.4796 5084.7554 250.1813 -113895.3489 1447.5164 2.5765 0.0000 35380.3827 -53126.5882 309.9809 -88506.9709 -52938.5905 309.3028 -12340.5040 58.8218 454242.2452 21.0307 20.0626 SMD 260200 -10.0986 -12.4172 4.72058 0 0 -135.107 PRESSURE: 260200 -11531.5 -131.668 -6.69033 -131.668 -11648.4 -143.799 -2.14205 -126.98 -13103.8 GPRESSURE: 260200 801.144 -6.10718 -85.6773 -57.3498 615.89 95.7748 115.013 -36.6596 -1159.23 PRESSAVG: 260200 612.362 6.00643 228.699 6.00643 534.15 4.24753 233.666 24.6181 -1074.62 GPRESSAVG: 260200 617.327 22.3975 229.868 13.2832 531.737 4.05734 232.095 27.712 -1076.7 ENERGY: 260200 6363.9294 12338.2733 4995.6794 240.5970 -113466.1539 1250.3301 1.9908 0.0000 35199.3337 -53076.0203 308.3947 -88275.3540 -52892.8461 309.4887 -12094.5632 85.9363 455225.8621 23.9634 24.1201 LDB: ============= START OF LOAD BALANCING ============== 6080.07 LDB: ============== END OF LOAD BALANCING =============== 6080.07 SMD 260300 -10.2528 -12.5118 4.76074 0 0 -137.967 PRESSURE: 260300 -11970.1 -44.0994 191.381 -44.0994 -11895.2 -261.168 190.663 -236.646 -13412.1 GPRESSURE: 260300 432.502 -51.9587 86.4889 -33.3805 185.634 9.4329 124.429 -41.5736 -1675.26 PRESSAVG: 260300 592.094 18.2868 141.254 18.2868 580.223 -164.125 142.436 -139.327 -1157.24 GPRESSAVG: 260300 585.725 10.4671 139.643 9.64016 578.417 -163.191 148.143 -146.954 -1157.19 ENERGY: 260300 6307.2323 12363.5759 5064.6821 235.2138 -113620.6591 1278.3932 1.7630 0.0000 35226.4056 -53143.3932 308.6319 -88369.7988 -52949.8401 308.5550 -12425.8047 -352.3756 455562.5328 5.0261 2.3159 LDB: ============= START OF LOAD BALANCING ============== 6082.38 LDB: TIME 6082.38 LOAD: AVG 1.5368 MAX 1.5961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25535 LDB: TIME 6082.38 LOAD: AVG 1.5368 MAX 1.5961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25535 LDB: ============== END OF LOAD BALANCING =============== 6082.38 SMD 260400 -10.7787 -12.5826 5.05745 0 0 -158.652 PRESSURE: 260400 -11219.3 -298.444 448.283 -298.444 -11364.9 97.3906 445.983 116.346 -13025.9 GPRESSURE: 260400 1060.95 -73.1262 482.187 -141.955 996.481 193.781 430.565 121.486 -1175.15 PRESSAVG: 260400 668.027 -72.5762 196.771 -72.5762 554.923 -63.7081 194.096 -42.4064 -1105.93 GPRESSAVG: 260400 666.764 -73.302 197.799 -72.6866 554.88 -60.0423 192.427 -40.7824 -1100.08 ENERGY: 260400 6367.0659 12223.3715 5045.6761 237.6982 -113616.7656 1280.5932 1.5311 0.0000 35295.7109 -53165.1187 309.2391 -88460.8297 -52974.8765 309.1698 -11870.0457 294.0928 454748.9716 39.0063 40.5200 SMD 260500 -11.0743 -12.6245 5.30998 0 0 -176.267 PRESSURE: 260500 -11195.7 -136.865 461.423 -136.865 -12186.1 -66.886 468.052 -51.4689 -12878.2 GPRESSURE: 260500 712.22 16.553 191.441 58.5689 307.603 23.13 247.249 -50.7059 -1116.43 PRESSAVG: 260500 514.234 0.483098 267.693 0.483098 521.7 -34.1974 273.098 -18.2746 -974.987 GPRESSAVG: 260500 516.367 -5.28048 260.863 -4.84971 521.638 -44.8728 268.07 -6.60287 -971.758 ENERGY: 260500 6413.7370 12151.9124 5047.2039 251.2435 -113543.4744 1228.4436 1.2563 0.0000 35353.9679 -53095.7098 309.7495 -88449.6777 -52908.2327 309.2512 -12086.6792 -32.2024 455680.0411 20.3159 22.0823 SMD 260600 -11.3098 -12.5794 5.48347 0 0 -188.39 PRESSURE: 260600 -11569.4 20.9344 469.046 20.9344 -11680.6 -10.12 473.596 2.28106 -12823.3 GPRESSURE: 260600 768.812 -61.0422 359.621 159.634 753.964 -258.155 202.869 -12.4736 -892.236 PRESSAVG: 260600 515.299 -119.359 286.245 -119.359 482.139 -36.9148 291.179 -20.1525 -1066.21 GPRESSAVG: 260600 517.778 -116.339 285.07 -116.757 483.55 -34.3805 291.959 -31.1823 -1063.66 ENERGY: 260600 6430.4462 12325.5733 5025.8738 258.7837 -113592.2124 1264.5568 2.0935 0.0000 35360.9178 -52923.9674 309.8104 -88284.8852 -52731.3721 310.2618 -12024.4364 210.1798 454945.2506 -22.9232 -20.7781 SMD 260700 -10.9807 -12.4041 5.06206 0 0 -159.18 PRESSURE: 260700 -11771.1 75.5199 213.607 75.5199 -12074.6 396.547 216.672 408.592 -13103.5 GPRESSURE: 260700 689.221 -57.0974 176.9 36.4353 288.684 88.3218 93.4572 -35.6893 -1170.53 PRESSAVG: 260700 502.129 -24.5217 306.645 -24.5217 568.915 162.945 309.644 173.247 -1027.43 GPRESSAVG: 260700 509.061 -25.6051 307.137 -31.1421 558.82 161.817 310.722 168.742 -1025.74 ENERGY: 260700 6477.4953 12277.9339 5038.3210 238.3133 -113375.5297 1137.4088 1.2976 0.0000 35292.6314 -52912.1284 309.2121 -88204.7598 -52727.4729 310.3013 -12316.3885 -64.2070 456391.8706 14.5386 14.0477 SMD 260800 -10.3203 -12.6594 4.83712 0 0 -143.622 PRESSURE: 260800 -11868.2 -60.6601 353.9 -60.6601 -11059.4 262.525 349.808 269.783 -13466.5 GPRESSURE: 260800 546.246 62.0018 153.623 -125.408 686.207 61.7175 255.856 57.553 -1154.37 PRESSAVG: 260800 510.04 18.598 222.869 18.598 633.47 20.471 220.071 29.6869 -1160.83 GPRESSAVG: 260800 509.142 21.1578 225.671 22.3627 628.602 19.9082 216.347 46.6204 -1163.17 ENERGY: 260800 6453.6798 12284.4009 5068.1489 244.4299 -113609.1474 1389.0663 1.4948 0.0000 35328.4928 -52839.4339 309.5263 -88167.9267 -52651.3817 309.9808 -12131.3499 26.0294 456127.9383 -5.7725 -8.4758 SMD 260900 -9.88224 -12.7076 4.74541 0 0 -137.319 PRESSURE: 260900 -11552.6 17.6742 228.504 17.6742 -10616 494.116 223.053 511.788 -12735.1 GPRESSURE: 260900 885.782 -104.89 69.2914 7.8273 1201.87 76.9244 127.741 -66.6807 -558.597 PRESSAVG: 260900 510.3 -87.6158 161.642 -87.6158 574.063 16.3664 156.345 30.0476 -1138.14 GPRESSAVG: 260900 505.522 -84.3216 165.743 -81.1372 584.908 14.0595 160.515 28.1406 -1143.67 ENERGY: 260900 6347.6006 12226.7316 5031.2716 250.5891 -113380.0445 1517.4581 2.4124 0.0000 35227.8134 -52776.1676 308.6442 -88003.9810 -52590.7534 309.3989 -11634.5680 509.6848 456644.1604 -17.9260 -17.7461 SMD 261000 -10.209 -12.9299 4.79567 0 0 -140.881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 261000 -12180.4 -149.985 430.912 -149.985 -11514.5 404.716 425.76 421.087 -13137.7 GPRESSURE: 261000 241.85 -132.115 263.474 -90.3283 606.504 93.4314 179.929 145.285 -1047.8 PRESSAVG: 261000 503.327 -65.2076 195.985 -65.2076 620.971 -10.8967 189.544 5.09815 -1082.04 GPRESSAVG: 261000 499.071 -82.3233 194.252 -69.7393 625.436 -1.36025 191.463 -16.6178 -1080.66 TIMING: 261000 CPU: 6054.14, 0.0230683/step Wall: 6054.14, 0.0230683/step, 36.7747 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 261000 6367.4299 12200.8154 5057.6112 247.4201 -113439.7983 1373.2269 2.5720 0.0000 35289.1892 -52901.5336 309.1819 -88190.7229 -52712.6841 309.4208 -12277.5250 -66.4834 455941.5653 14.0865 14.6155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 261000 WRITING COORDINATES TO DCD FILE AT STEP 261000 WRITING COORDINATES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART VELOCITIES SMD 261100 -10.297 -13.0612 5.17403 0 0 -167.238 PRESSURE: 261100 -11603.4 -399.017 357.782 -399.017 -11211.5 -306.363 359.87 -295.001 -12936.5 GPRESSURE: 261100 808.34 3.57844 163.227 -76.5812 800.779 -119.051 58.6785 -137.467 -1062.43 PRESSAVG: 261100 597.868 -48.2617 163.866 -48.2617 529.507 -22.8234 161.988 -10.5469 -1087.79 GPRESSAVG: 261100 598.281 -28.8193 165.034 -49.4919 533.26 -26.707 157.288 -1.19117 -1096.46 ENERGY: 261100 6493.3993 12223.9727 5128.0070 250.9263 -113429.6485 1303.0892 0.9790 0.0000 35126.6342 -52902.6408 307.7577 -88029.2751 -52712.6463 309.8612 -11917.1249 182.2307 456432.9914 13.1956 11.6923 SMD 261200 -10.1836 -13.3977 4.83977 0 0 -144.084 PRESSURE: 261200 -11602.6 -387.948 85.2191 -387.948 -11765 -338.942 80.6075 -326.679 -13235.3 GPRESSURE: 261200 454.086 -57.7327 -33.6576 -90.3669 199.628 -246.578 -124.018 -177.423 -1140.17 PRESSAVG: 261200 603.371 -1.59952 185.037 -1.59952 500.468 -77.6242 181.994 -62.7132 -1093.64 GPRESSAVG: 261200 598.899 -11.4399 185.34 -1.2039 496.765 -78.2887 185.143 -53.8658 -1084.35 ENERGY: 261200 6405.0994 12368.5276 5056.2691 253.7953 -113094.5642 1085.5098 0.9808 0.0000 35048.6550 -52875.7271 307.0745 -87924.3821 -52682.9842 309.4805 -12201.0004 -162.1526 457552.9357 3.3982 3.7703 SMD 261300 -10.517 -13.4096 5.2062 0 0 -169.612 PRESSURE: 261300 -12017.7 -241.023 -214.068 -241.023 -11788.7 168.83 -216.881 192.046 -13379.8 GPRESSURE: 261300 242.933 -119.986 -67.2454 -179.017 208.791 177.477 -26.216 72.151 -1302.72 PRESSAVG: 261300 477.087 -77.7139 198.032 -77.7139 470.519 25.4889 196.342 44.3712 -1028.66 GPRESSAVG: 261300 488.34 -85.2486 202.665 -78.7934 472.416 32.8219 198.926 36.1864 -1029.38 ENERGY: 261300 6374.4013 12278.1462 5097.8912 242.9943 -112951.0543 945.9237 1.3249 0.0000 35182.1415 -52828.2313 308.2440 -88010.3728 -52641.6865 309.2698 -12395.3991 -283.6646 457063.5885 -27.0176 -22.8729 SMD 261400 -10.9053 -12.7981 5.49752 0 0 -189.922 PRESSURE: 261400 -11412.5 86.4511 265.955 86.4511 -11510.1 -108.113 248.709 -77.9685 -12997.5 GPRESSURE: 261400 624.063 -12.3544 216.293 186.797 689.295 -122.527 70.9024 32.7007 -1053.54 PRESSAVG: 261400 531.236 -47.2198 120.026 -47.2198 460.027 88.0198 110.167 114.254 -1032.18 GPRESSAVG: 261400 527.088 -44.7334 125.157 -42.9527 464.42 82.354 103.759 121.265 -1029.01 ENERGY: 261400 6515.9549 12175.1540 5077.6405 257.2233 -113109.9893 1204.5038 2.8822 0.0000 35075.1992 -52801.4313 307.3071 -87876.6305 -52623.9060 309.3055 -11973.3615 86.6047 457730.6159 -13.6383 -12.5018 SMD 261500 -11.3497 -12.3483 5.59246 0 0 -196.588 PRESSURE: 261500 -11600.2 -21.6166 361.912 -21.6166 -11712.9 62.0774 344.131 101.14 -12905.7 GPRESSURE: 261500 578.036 -174.787 238.648 -122.365 391.939 38.8839 60.9271 94.4823 -1089.06 PRESSAVG: 261500 565.701 9.75691 50.5859 9.75691 511.63 -3.95442 32.5941 30.8425 -1013.24 GPRESSAVG: 261500 570.167 10.4556 40.296 8.92682 503.546 -4.82039 31.0595 28.0398 -1015.08 ENERGY: 261500 6496.2813 12351.8357 5066.8732 222.2684 -113187.5760 1106.8356 4.1657 0.0000 35137.5269 -52801.7891 307.8532 -87939.3160 -52620.8039 309.3652 -12072.9301 -39.6951 457522.0154 21.3644 19.5455 SMD 261600 -10.9672 -12.9629 5.04353 0 0 -158.519 PRESSURE: 261600 -12152.3 102.365 173.125 102.365 -12361.8 -31.2983 162.299 -1.51952 -12884.8 GPRESSURE: 261600 241.827 -58.7806 146.474 -8.68778 509.205 -16.7748 7.76752 92.3158 -1034.69 PRESSAVG: 261600 504.734 -79.9405 61.2808 -79.9405 595.543 -7.81747 46.4432 27.4275 -1052.78 GPRESSAVG: 261600 497.389 -73.8343 65.9168 -83.4043 602.535 -10.9881 40.8138 35.1753 -1052.93 ENERGY: 261600 6432.9411 12196.4339 5099.3282 251.4805 -113226.1088 1144.3438 1.9145 0.0000 35269.2222 -52830.4447 309.0070 -88099.6669 -52642.5534 310.0389 -12466.2801 -94.5521 457772.7749 15.8327 15.6662 SMD 261700 -10.2498 -13.2577 4.71034 0 0 -135.438 PRESSURE: 261700 -11307.2 45.6754 162.667 45.6754 -11638.6 -34.5225 149.499 -14.3034 -12967.7 GPRESSURE: 261700 787.739 -86.4223 -52.9245 -215.03 747.896 100.59 -19.9949 48.7186 -800.002 PRESSAVG: 261700 593.857 -2.32305 102.09 -2.32305 515.1 -32.7496 89.0982 -4.57188 -1085.1 GPRESSAVG: 261700 591.469 -1.59072 97.1971 3.25708 516.437 -36.0065 93.7096 -2.97621 -1081.21 ENERGY: 261700 6519.4739 12171.1265 5089.1253 252.7006 -113473.1628 1333.5068 1.2564 0.0000 35267.3542 -52838.6191 308.9906 -88105.9733 -52659.1035 309.6525 -11971.1676 245.2107 457064.2761 7.9514 8.8971 SMD 261800 -10.4249 -12.3705 5.15996 0 0 -166.747 PRESSURE: 261800 -11862 89.7139 57.9968 89.7139 -11536.4 -244.999 44.8253 -214.407 -13786 GPRESSURE: 261800 378.052 -18.5676 -219.479 48.4983 374.338 -401.949 -81.1062 -195.962 -1576.17 PRESSAVG: 261800 621.555 8.99983 155.278 8.99983 566.197 -76.4368 142.926 -53.0686 -1234.3 GPRESSAVG: 261800 622.678 4.92051 155.133 -0.0649617 551.602 -74.9429 152.63 -60.1461 -1236.21 ENERGY: 261800 6507.9442 12195.0224 5142.7039 260.8434 -113216.1443 1058.6905 2.3939 0.0000 35251.0726 -52797.4735 308.8480 -88048.5460 -52619.6219 310.0756 -12394.8004 -274.5941 457406.8913 -15.5176 -20.6428 SMD 261900 -10.8454 -12.3037 5.13802 0 0 -165.292 PRESSURE: 261900 -11924 -23.2253 243.571 -23.2253 -11614.9 132.444 227.976 161.93 -13378.7 GPRESSURE: 261900 335.455 -73.2371 135.493 -18.6242 654.252 21.9057 120.635 49.1016 -1051.16 PRESSAVG: 261900 579.365 15.8176 103.732 15.8176 591.185 -66.532 90.7131 -40.0385 -1143.5 GPRESSAVG: 261900 581.559 17.8389 97.4552 13.6322 592.011 -62.0297 82.0158 -36.6737 -1140.96 ENERGY: 261900 6393.8213 12308.0821 5119.7753 246.8640 -113599.0505 1163.3791 2.8100 0.0000 35444.5798 -52919.7390 310.5434 -88364.3188 -52727.4367 309.9213 -12305.8556 -20.4833 455552.3085 9.0156 10.8703 SMD 262000 -10.7142 -13.2061 4.96462 0 0 -153.313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 262000 -12037.2 157.197 167.956 157.197 -12370.1 -193.737 156.554 -165.738 -13614.4 GPRESSURE: 262000 -96.8154 -58.5692 291.423 75.0474 -214.357 -257.357 15.0599 -208.82 -1582.58 PRESSAVG: 262000 522.499 5.62648 78.5946 5.62648 728.151 -30.6589 65.6844 -1.60117 -1187.1 GPRESSAVG: 262000 525.311 8.53292 90.7556 20.7754 727.679 -22.0911 79.0271 0.12047 -1187.63 TIMING: 262000 CPU: 6077.27, 0.0231269/step Wall: 6077.27, 0.0231269/step, 36.8617 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 262000 6518.0336 12223.9981 5128.3239 247.5531 -113092.4838 803.7730 2.7918 0.0000 35231.3420 -52936.6683 308.6751 -88168.0103 -52743.8991 308.8368 -12673.9134 -631.2505 456272.1558 21.1828 21.7871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 262000 WRITING COORDINATES TO DCD FILE AT STEP 262000 WRITING COORDINATES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART VELOCITIES SMD 262100 -10.9248 -13.3937 4.98096 0 0 -154.519 PRESSURE: 262100 -12010 431.754 -99.2824 431.754 -11467.9 -140.339 -111.388 -118.34 -13327.2 GPRESSURE: 262100 461.724 92.7637 -20.1409 156.59 552.585 -8.47444 -28.2498 -12.1986 -971.306 PRESSAVG: 262100 473.877 143.281 91.1653 143.281 554.465 -105.783 79.7472 -77.6573 -1018.09 GPRESSAVG: 262100 471.418 141.505 80.1057 136.117 557.437 -117.538 61.9808 -84.0548 -1016 ENERGY: 262100 6445.8731 12301.2899 5099.2334 275.1615 -113428.5366 1180.3022 2.4697 0.0000 35129.6694 -52994.5373 307.7843 -88124.2067 -52802.5989 309.0163 -12268.3513 14.3340 455486.3435 3.4177 4.2837 SMD 262200 -10.9805 -12.8528 4.71411 0 0 -136.048 PRESSURE: 262200 -12165.1 -91.9076 -340.543 -91.9076 -12320.5 -150.731 -361.26 -127.125 -13935.3 GPRESSURE: 262200 63.2358 -6.41184 -48.7306 -111.987 -3.34932 -123.443 -73.8791 -84.5913 -1696.49 PRESSAVG: 262200 555.373 52.2304 31.267 52.2304 476.682 -82.9713 16.9418 -59.7341 -1040.25 GPRESSAVG: 262200 558.329 39.935 33.8501 57.2646 477.733 -78.595 27.8125 -49.5517 -1046.42 ENERGY: 262200 6429.0553 12347.6030 5081.1409 248.1293 -113162.5131 759.0724 3.5380 0.0000 35294.9400 -52999.0342 309.2323 -88293.9743 -52804.4351 309.1640 -12806.9619 -545.5344 456597.2537 -2.7299 -3.4514 SMD 262300 -11.178 -13.0737 5.27928 0 0 -175.384 PRESSURE: 262300 -11719 -623.845 306.274 -623.845 -11377.6 -189.573 293.392 -168.095 -12695.6 GPRESSURE: 262300 564.962 -167.183 137.64 -283.328 782.179 -112.51 148.546 -31.3028 -726.232 PRESSAVG: 262300 469.803 24.3012 38.1852 24.3012 518.615 -126.591 18.5291 -103.28 -1013.93 GPRESSAVG: 262300 466.104 30.1559 42.9689 15.3441 514.681 -114.48 7.71465 -107.943 -1011.69 ENERGY: 262300 6384.0845 12401.2088 5038.1000 230.8265 -113433.3390 1120.4742 3.0356 0.0000 35172.7007 -53082.9087 308.1613 -88255.6094 -52902.6878 309.3869 -11930.7676 206.9696 455377.1197 -8.5051 -10.3002 SMD 262400 -10.7357 -13.4741 4.85295 0 0 -145.833 PRESSURE: 262400 -11758.3 300.341 293.675 300.341 -11360.7 -124.669 281.138 -106.989 -12628.9 GPRESSURE: 262400 887.577 399.273 317.171 456.869 828.443 -138.841 94.8336 -134.509 -710.128 PRESSAVG: 262400 423.057 56.4492 94.3234 56.4492 604.172 -52.5049 81.9489 -32.4237 -1008.66 GPRESSAVG: 262400 430.1 61.199 91.973 50.1925 599.378 -64.5855 84.0937 -40.3388 -1003.33 ENERGY: 262400 6349.2436 12285.1353 5060.4868 247.3717 -113655.4664 1390.3905 2.7633 0.0000 35219.7583 -53100.3167 308.5736 -88320.0750 -52916.9573 308.6391 -11915.9738 335.2970 455443.8030 6.1888 8.7167 SMD 262500 -10.8175 -13.2255 4.51515 0 0 -122.432 PRESSURE: 262500 -12310.1 -76.9003 153.418 -76.9003 -11809.3 -27.3354 144.995 -22.5323 -13112.1 GPRESSURE: 262500 120.316 -18.2972 13.0941 -144.02 566.736 180.214 107.243 243.1 -983.112 PRESSAVG: 262500 430.418 18.4716 139.515 18.4716 561.23 -86.8014 129.975 -77.2383 -995.701 GPRESSAVG: 262500 418.161 16.9369 146.29 28.6652 574.433 -85.4711 130.04 -75.8644 -997.129 ENERGY: 262500 6460.8835 12207.0093 5108.7212 245.9410 -113644.4747 1221.2563 1.7878 0.0000 35262.8032 -53136.0725 308.9508 -88398.8757 -52954.7404 309.3421 -12410.4734 -98.6867 454884.7427 -1.3512 -1.5114 SMD 262600 -11.4702 -13.0441 4.70071 0 0 -135.395 PRESSURE: 262600 -11486.3 268.523 243.285 268.523 -12251.3 -87.7175 238.378 -80.2966 -13243.9 GPRESSURE: 262600 579.508 195.919 326.904 100.618 262.419 102.46 103.993 351.884 -1235.43 PRESSAVG: 262600 615.653 137.062 55.7446 137.062 607.877 83.4782 49.8407 90.022 -1170.68 GPRESSAVG: 262600 612.992 131.348 50.2594 127.349 605.901 81.7684 65.9539 99.1439 -1178.84 ENERGY: 262600 6384.4656 12200.7051 5087.7428 240.0084 -113566.2856 1168.3152 2.2432 0.0000 35327.4966 -53155.3087 309.5176 -88482.8053 -52969.0128 309.7088 -12327.1425 -131.1675 454373.7044 17.6150 13.3526 SMD 262700 -11.0632 -13.2099 4.54848 0 0 -124.887 PRESSURE: 262700 -12316.6 345.181 236.476 345.181 -11609.6 -94.2861 226.711 -81.8437 -13320.6 GPRESSURE: 262700 145.136 195.16 52.9645 241.236 760.131 193.019 136.811 45.2878 -1337.05 PRESSAVG: 262700 576.083 215.992 72.5109 215.992 569.496 -3.66141 63.483 6.37536 -1141.72 GPRESSAVG: 262700 579.038 220.103 80.8532 220.116 568.546 -5.96657 35.5204 13.3467 -1142.58 ENERGY: 262700 6430.2330 12273.4411 5052.0344 243.0909 -113435.9762 1082.0437 1.8464 0.0000 35152.5954 -53200.6913 307.9852 -88353.2867 -53018.6869 309.7675 -12415.6195 -143.9287 454583.7193 1.2848 1.6665 SMD 262800 -10.6989 -13.288 4.7839 0 0 -141.314 PRESSURE: 262800 -11320.5 357.68 1.94206 357.68 -12120 95.319 -6.95525 124.225 -13123.4 GPRESSURE: 262800 938.569 182.497 134.161 275.472 595.177 201.062 51.601 167.525 -1106.3 PRESSAVG: 262800 558.628 112.358 123.211 112.358 538.526 -26.8195 116.471 -7.97087 -1109.49 GPRESSAVG: 262800 560.212 100.052 116.9 125.251 537.54 -18.2447 131.931 -31.9254 -1107.2 ENERGY: 262800 6417.3683 12216.6081 5064.8310 252.6183 -113489.4627 1304.5228 2.3620 0.0000 35088.6549 -53142.4972 307.4250 -88231.1521 -52959.8340 309.0370 -12187.9643 142.4830 454770.5119 -4.1121 -3.1482 SMD 262900 -11.2024 -12.9245 4.90249 0 0 -149.622 PRESSURE: 262900 -11973.4 -25.3112 189.477 -25.3112 -11927.3 90.3644 175.267 107.737 -12897.3 GPRESSURE: 262900 212.116 74.3108 49.599 28.5216 433.917 -128.458 -31.1517 122.239 -1213.48 PRESSAVG: 262900 631.991 115.975 -41.216 115.975 551.967 -35.0804 -49.5774 -8.86932 -1163.66 GPRESSAVG: 262900 628.202 135.469 -39.8487 113.3 547.483 -27.7986 -51.9362 -1.0216 -1161.88 ENERGY: 262900 6327.2919 12221.6640 5095.2417 235.9806 -113424.7673 1102.3517 1.8384 0.0000 35238.5659 -53201.8331 308.7384 -88440.3990 -53013.0418 308.5085 -12265.9987 -189.1473 454505.6965 6.7661 4.6013 SMD 263000 -10.6777 -12.8957 4.85488 0 0 -146.384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 263000 WRITING COORDINATES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 263000 -11243.4 111.279 514.606 111.279 -11414.3 101.445 497.079 120.983 -12824.9 GPRESSURE: 263000 914.688 159.891 385.416 124.793 617.922 -3.00997 273.342 -34.7136 -927.925 PRESSAVG: 263000 669.558 91.713 72.303 91.713 443.505 -27.268 57.5681 -8.98226 -1095.46 GPRESSAVG: 263000 680.713 86.6347 67.3507 93.5362 438.811 -39.951 49.4325 -4.50465 -1099.86 TIMING: 263000 CPU: 6100.47, 0.0231959/step Wall: 6100.47, 0.0231959/step, 36.9653 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 263000 6408.3031 12223.0569 5055.9928 253.9173 -113490.1788 1286.4243 2.6956 0.0000 35154.6878 -53105.1009 308.0035 -88259.7886 -52926.0826 308.5536 -11827.5375 201.5618 455139.3130 5.8673 6.5532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 263000 SMD 263100 -10.6245 -12.6442 4.5608 0 0 -126.021 PRESSURE: 263100 -11436.6 213.18 464.941 213.18 -11621.8 -358.274 451.952 -342.063 -13236.1 GPRESSURE: 263100 655.523 245.76 342.024 168.689 710.461 -85.3428 287.323 -193.496 -1226.51 PRESSAVG: 263100 634.241 46.9158 146.887 46.9158 426.33 31.0166 128.265 46.306 -1181.32 GPRESSAVG: 263100 630.894 46.1453 156.585 42.3985 432.421 31.5303 127.869 47.5036 -1171.02 ENERGY: 263100 6373.5072 12157.5937 5113.5969 251.1716 -113458.4183 1210.2075 1.6666 0.0000 35117.8166 -53232.8582 307.6805 -88350.6747 -53050.5279 308.6006 -12098.1542 46.4913 455293.7709 -40.2491 -35.9005 SMD 263200 -11.0066 -12.5267 4.87257 0 0 -147.752 PRESSURE: 263200 -11541.8 -189.425 430.399 -189.425 -11830.1 -380.896 415.645 -370.847 -12886.2 GPRESSURE: 263200 831.077 -175.242 321.065 -231.693 537.56 -264.634 317.423 -397.822 -994.565 PRESSAVG: 263200 612.653 -5.7342 144.437 -5.7342 464.711 -91.0296 129.414 -75.92 -1053.63 GPRESSAVG: 263200 609.741 -6.55783 133.938 -6.45843 473.826 -95.6103 138.969 -73.6555 -1052.64 ENERGY: 263200 6347.2619 12146.7362 5080.5905 250.2646 -113802.8595 1374.2361 1.6075 0.0000 35428.5228 -53173.6399 310.4027 -88602.1627 -52986.8996 308.4419 -12086.0289 124.6906 455322.5482 7.9105 10.3077 SMD 263300 -10.9807 -12.6612 4.72716 0 0 -137.718 PRESSURE: 263300 -11452.8 -391.387 182.996 -391.387 -12465.4 -275.231 169.186 -269.414 -13425.8 GPRESSURE: 263300 586.935 -150.02 203.692 -255.817 149.099 -235.76 67.1039 -311.795 -1352.58 PRESSAVG: 263300 732.278 -41.3052 189.589 -41.3052 398.049 -106.827 176.591 -98.3868 -1101.05 GPRESSAVG: 263300 727.543 -44.6422 191.504 -44.1762 397.74 -106.69 185.134 -106.002 -1107.11 ENERGY: 263300 6404.2679 12301.2714 5055.3136 240.7578 -113317.3095 1028.4469 1.4091 0.0000 35102.2863 -53183.5565 307.5444 -88285.8428 -52998.1324 308.4558 -12447.9728 -205.5165 456526.2260 9.7593 6.0571 SMD 263400 -10.6321 -12.7115 4.60498 0 0 -129.299 PRESSURE: 263400 -11978 301.342 325.014 301.342 -11662.9 -399.965 312.095 -390.185 -12928.8 GPRESSURE: 263400 828.106 211.316 180.298 276.864 842.408 -340.093 169.376 -207.492 -833.265 PRESSAVG: 263400 540.505 -24.723 164.524 -24.723 537.272 -164.551 152.534 -157.862 -1112.46 GPRESSAVG: 263400 548.342 -18.7628 176.162 -18.8703 535.697 -160.179 141.275 -155.334 -1112.2 ENERGY: 263400 6388.4594 12279.2767 5071.5953 232.6012 -113801.9197 1480.2592 2.0574 0.0000 35209.1674 -53138.5031 308.4808 -88347.6705 -52952.8293 308.5695 -12189.9146 279.0833 455268.5206 -11.5594 -9.3880 SMD 263500 -10.5566 -12.4432 4.87956 0 0 -148.446 PRESSURE: 263500 -11279.2 256.192 429.697 256.192 -11872.3 -230.288 405.338 -217.808 -12841.3 GPRESSURE: 263500 954.109 217.757 217.204 269.702 626.235 -240.659 204.371 -358.839 -794.246 PRESSAVG: 263500 457.706 58.4056 315.251 58.4056 538.757 -124.126 296.314 -114.518 -999.897 GPRESSAVG: 263500 458.001 59.2997 300.306 58.1745 532.827 -120.777 296.179 -120.382 -1006.95 ENERGY: 263500 6463.8953 12297.3597 5091.9141 246.6422 -113923.3702 1520.0882 3.2195 0.0000 35071.4890 -53228.7623 307.2746 -88300.2512 -53047.8775 309.1676 -11997.5846 262.0323 455269.7820 -1.1449 -5.3724 SMD 263600 -10.6691 -12.556 4.5068 0 0 -122.616 PRESSURE: 263600 -11694.2 78.3601 358.098 78.3601 -11512.3 -132.699 336.044 -116.567 -13531 GPRESSURE: 263600 360.231 80.1857 141.375 54.8402 833.643 -119.237 243.926 -113.612 -1382.16 PRESSAVG: 263600 509.604 -18.8655 201.751 -18.8655 519.794 -120.94 178.158 -104.726 -1022.38 GPRESSAVG: 263600 506.34 -21.6244 211.935 -17.4437 519.47 -130.039 177.418 -97.2422 -1010.58 ENERGY: 263600 6368.4331 12221.1830 5060.1097 255.7555 -113483.6288 1087.3110 2.4165 0.0000 35246.7108 -53241.7092 308.8098 -88488.4200 -53055.0612 308.7285 -12245.8344 -62.7613 455616.9225 2.3392 5.0751 SMD 263700 -10.9014 -12.679 4.66431 0 0 -133.63 PRESSURE: 263700 -11869.5 -159.555 555.844 -159.555 -11117.3 -461.008 532.672 -438.876 -12922.4 GPRESSURE: 263700 497.284 -183.617 287.668 40.3835 782.144 -336.724 216.509 -194.59 -1286.57 PRESSAVG: 263700 438.715 10.6456 249.753 10.6456 605.082 -37.8971 225.423 -18.5695 -989.259 GPRESSAVG: 263700 448.326 26.3881 239.364 -6.41869 601.304 -34.3034 228.585 -27.6833 -998.448 ENERGY: 263700 6294.9384 12195.6755 5062.5611 256.8572 -113442.8684 1130.4541 3.4429 0.0000 35277.2083 -53221.7308 309.0770 -88498.9392 -53028.5376 309.1355 -11969.7506 -2.3806 455275.0821 18.1793 17.0608 SMD 263800 -10.7832 -12.9228 4.82502 0 0 -144.865 PRESSURE: 263800 -11947.6 51.3754 266.936 51.3754 -11749 2.08441 252.887 26.807 -12648.7 GPRESSURE: 263800 520.816 158.919 150.55 -3.52351 392.427 65.881 46.8699 52.6039 -995.953 PRESSAVG: 263800 402.563 -21.6252 123.881 -21.6252 578.728 -15.1985 100.974 5.97175 -926.695 GPRESSAVG: 263800 408.56 -53.8826 140.41 -1.32424 574.447 -12.9062 103.538 4.70709 -929.973 ENERGY: 263800 6364.4143 12314.5598 5137.2987 246.2349 -113506.0803 1075.9978 3.5216 0.0000 35181.9646 -53182.0884 308.2425 -88364.0531 -52997.6822 309.0763 -12115.0796 -27.5700 455435.3356 18.1989 17.6778 SMD 263900 -10.4824 -13.1557 4.56513 0 0 -126.878 PRESSURE: 263900 -12172.7 241.981 471.931 241.981 -11494.2 -150.295 454.313 -136.187 -13013.9 GPRESSURE: 263900 331.225 255.775 305.194 162.262 437.578 -36.4819 252.061 -192.242 -1212.58 PRESSAVG: 263900 411.746 59.77 203.759 59.77 488.169 -37.5154 189.393 -18.0643 -993.741 GPRESSAVG: 263900 400.924 69.5497 194.162 62.5744 498.043 -45.4559 181.091 -0.869388 -989.737 ENERGY: 263900 6397.0357 12263.4213 5108.1393 248.9503 -113486.2498 1066.2186 1.9633 0.0000 35248.9974 -53151.5239 308.8298 -88400.5213 -52967.9044 308.9172 -12226.9322 -147.9240 455475.0054 -31.2754 -30.2565 SMD 264000 -10.4603 -13.0588 4.78308 0 0 -142.09 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 264000 -11860.3 -170.209 44.5381 -170.209 -11458.6 139.874 36.9089 144.331 -12644.2 GPRESSURE: 264000 697.983 -239.791 58.1115 -169.749 697.6 239.219 130.699 64.6281 -812.33 PRESSAVG: 264000 501.957 139.336 161.541 139.336 513.11 57.9096 145.462 63.8959 -988.876 GPRESSAVG: 264000 501.432 144.037 161.888 118.206 511.668 70.0051 151.383 50.6574 -981.067 TIMING: 264000 CPU: 6123.53, 0.0230622/step Wall: 6123.53, 0.0230622/step, 36.7457 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 264000 6376.1626 12238.1842 5088.9283 248.5714 -113525.1577 1251.2068 1.4638 0.0000 35172.8232 -53147.8174 308.1624 -88320.6406 -52965.0039 309.1139 -11987.6894 194.4176 455005.1508 8.7304 10.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 264000 WRITING COORDINATES TO DCD FILE AT STEP 264000 WRITING COORDINATES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART VELOCITIES SMD 264100 -10.3356 -13.089 4.84298 0 0 -146.321 PRESSURE: 264100 -11964.7 220.096 -125.961 220.096 -11739.3 -140.802 -126.783 -136.912 -13288.6 GPRESSURE: 264100 375.8 -101.413 -22.7433 56.4283 400.753 -222.153 -50.0352 -86.6142 -1321.51 PRESSAVG: 264100 407.826 15.0607 262.465 15.0607 643.301 153.418 260.539 158.068 -1122.49 GPRESSAVG: 264100 416.383 16.6877 258.5 16.2903 630.046 147.72 255.067 154.326 -1123.88 ENERGY: 264100 6356.4639 12271.0866 5124.2057 233.7277 -113473.1045 1229.8540 1.3809 0.0000 35158.1769 -53098.2087 308.0341 -88256.3856 -52910.7511 308.5264 -12330.8599 -181.6530 455552.6615 -23.7883 -25.8171 SMD 264200 -10.2491 -12.7049 4.8213 0 0 -144.885 PRESSURE: 264200 -11566.5 40.3246 219.778 40.3246 -11276.6 159.607 206.028 170.261 -12888.2 GPRESSURE: 264200 616.415 112.321 358.124 -50.4902 758.687 151.05 286.391 10.2057 -629.931 PRESSAVG: 264200 473.426 -69.9118 140.331 -69.9118 605.645 115.813 130.149 123.404 -1042.65 GPRESSAVG: 264200 463.685 -75.7121 151.263 -63.9238 626.319 118.438 131.976 124.84 -1045.47 ENERGY: 264200 6299.3015 12233.4116 5031.6452 242.3472 -113285.5819 1189.3686 1.7769 0.0000 35237.9234 -53049.8076 308.7328 -88287.7310 -52862.7134 309.1449 -11910.4685 248.3905 455415.7759 12.1387 14.8433 LDB: ============= START OF LOAD BALANCING ============== 6172.53 LDB: ============== END OF LOAD BALANCING =============== 6172.53 SMD 264300 -9.99579 -12.553 4.5896 0 0 -128.855 PRESSURE: 264300 -11955 39.7484 112.843 39.7484 -11288.9 323.349 96.3884 333.042 -13270.8 GPRESSURE: 264300 397.674 336.099 53.7414 120.258 666.012 262.605 142.845 182.109 -1194.27 PRESSAVG: 264300 385.082 -35.7409 215.901 -35.7409 667.641 122.914 199.459 131.431 -1065.98 GPRESSAVG: 264300 388.091 -36.3044 216.118 -31.6396 658.283 124.812 194.614 118.735 -1068.17 ENERGY: 264300 6303.9036 12262.0941 5033.6644 243.7950 -112896.7954 966.7077 2.1865 0.0000 35009.8170 -53074.6271 306.7342 -88084.4442 -52892.6039 307.7514 -12171.5753 -43.5275 456625.4510 -4.4190 -7.2652 LDB: ============= START OF LOAD BALANCING ============== 6174.85 LDB: TIME 6174.85 LOAD: AVG 1.53983 MAX 1.5908 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25762 LDB: TIME 6174.85 LOAD: AVG 1.53983 MAX 1.5908 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25762 LDB: ============== END OF LOAD BALANCING =============== 6174.85 SMD 264400 -9.97991 -12.3158 4.94264 0 0 -153.454 PRESSURE: 264400 -12034.8 -120.846 567.906 -120.846 -10936.3 -63.1091 556.955 -47.9089 -13317.7 GPRESSURE: 264400 457.497 -123.609 176.386 -256.993 1016.07 17.0702 420.974 127.663 -1195.66 PRESSAVG: 264400 370.557 -30.6891 226.353 -30.6891 590.18 49.9386 214.828 62.4256 -1025.31 GPRESSAVG: 264400 367.519 -22.5885 218.932 -33.2817 596.633 41.177 211.619 74.0207 -1026.11 ENERGY: 264400 6319.7402 12429.0894 4989.6360 249.9908 -113003.7471 894.7486 1.9338 0.0000 35015.8661 -53102.7422 306.7872 -88118.6083 -52924.1293 307.8628 -12096.2613 92.6370 457259.1199 -21.5238 -20.6511 SMD 264500 -10.321 -12.979 4.74418 0 0 -139.735 PRESSURE: 264500 -11819.5 250.378 469.542 250.378 -11425.7 -351.066 456.339 -336.388 -13186.6 GPRESSURE: 264500 183.462 293.624 189.592 80.8643 789.271 -308.803 280.683 -319.616 -1151.12 PRESSAVG: 264500 430.089 54.2266 296.374 54.2266 735.114 36.5183 285.131 52.7238 -1157.73 GPRESSAVG: 264500 421.207 47.4236 297.782 50.7193 735.203 43.2309 299.133 66.8983 -1149.52 ENERGY: 264500 6363.4468 12257.6147 5037.5122 267.4482 -113436.0160 1135.7763 1.9201 0.0000 35276.3011 -53095.9967 309.0690 -88372.2978 -52910.6398 309.1156 -12143.9283 -59.4611 456282.4076 2.4926 2.2961 SMD 264600 -10.585 -13.0472 4.88232 0 0 -149.402 PRESSURE: 264600 -12213.5 -276.432 254.523 -276.432 -11785.1 205.245 241.271 214.022 -13529.1 GPRESSURE: 264600 181.696 -10.2528 156.49 -128.362 440.215 45.4273 20.1833 -14.0627 -1402.15 PRESSAVG: 264600 378.865 -62.9496 252.007 -62.9496 685.033 48.0696 235.717 58.8047 -1045.55 GPRESSAVG: 264600 384.68 -53.5497 251.913 -58.2875 679.816 55.949 232.369 54.2232 -1057.87 ENERGY: 264600 6453.8851 12282.3113 5023.3249 246.2873 -113300.0596 1059.5511 1.5306 0.0000 35145.4442 -53087.7251 307.9225 -88233.1693 -52898.2240 309.2057 -12509.2574 -260.0794 456066.0569 6.1176 2.2086 SMD 264700 -10.5146 -13.0514 4.65734 0 0 -133.84 PRESSURE: 264700 -12267.1 2.04094 390.019 2.04093 -12077.7 -53.9929 377.705 -39.4735 -13461.6 GPRESSURE: 264700 285.008 81.7212 352.116 61.0556 534.98 -42.7527 312.209 -139.932 -1160.19 PRESSAVG: 264700 409.164 120.191 180.843 120.191 651.298 27.7291 166.811 41.5863 -1039.06 GPRESSAVG: 264700 419.678 117.781 177.148 115.956 652.63 23.237 170.256 35.6833 -1037.83 ENERGY: 264700 6368.1469 12257.2750 5009.3710 259.7820 -113273.6966 1098.5908 2.1866 0.0000 35133.3187 -53145.0256 307.8163 -88278.3443 -52965.8779 308.8562 -12602.1267 -113.4019 455616.0053 7.1347 11.4927 SMD 264800 -10.5075 -12.9281 4.88149 0 0 -149.483 PRESSURE: 264800 -12425.2 131.73 304.776 131.73 -11646.3 50.3314 296.043 71.498 -13144.1 GPRESSURE: 264800 -119.193 236.695 288.591 114.61 382.77 106.412 326.838 236.204 -1182.06 PRESSAVG: 264800 425.276 -4.70831 244.403 -4.70831 654.667 -55.7558 231.077 -38.4813 -1117.27 GPRESSAVG: 264800 422.2 -2.15854 247.801 5.89836 646.309 -53.5024 225.841 -43.467 -1113.14 ENERGY: 264800 6406.5213 12291.4695 5067.0687 235.5974 -113085.8126 951.3242 2.4984 0.0000 35041.6452 -53089.6878 307.0131 -88131.3331 -52899.8752 308.1268 -12405.1987 -306.1605 456751.4453 -12.4434 -14.8783 SMD 264900 -10.6739 -12.7344 4.91347 0 0 -151.775 PRESSURE: 264900 -12233.8 -34.4562 664.185 -34.4562 -11181.5 89.5491 658.764 113.693 -12309.9 GPRESSURE: 264900 320.128 130.106 504.26 -11.4437 911.368 122.521 347.864 77.5548 -503.143 PRESSAVG: 264900 399.363 15.9433 106.332 15.9433 579.491 -2.09763 98.4027 17.4685 -1005.18 GPRESSAVG: 264900 392.802 11.9731 101.152 9.16871 588.042 -1.67147 103.313 19.9854 -1006.9 ENERGY: 264900 6335.9679 12282.9145 5006.5393 248.4968 -113320.4341 1131.8802 2.3197 0.0000 35197.8492 -53114.4665 308.3817 -88312.3157 -52932.9160 308.3784 -11908.4088 242.7846 455856.4403 -8.7754 -8.6837 SMD 265000 -10.5054 -13.3192 4.58439 0 0 -128.98 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 265000 -12355.6 -273.999 372.773 -273.999 -11814.5 123.293 367.922 133.174 -13413.7 GPRESSURE: 265000 159.454 -81.1915 177.931 -34.3376 419.081 109.186 8.60913 -72.4331 -1333.02 PRESSAVG: 265000 423.518 -62.4846 113.594 -62.4846 746.023 17.5658 109.979 35.7743 -1136.99 GPRESSAVG: 265000 429.331 -68.8892 116.447 -60.3336 749.197 11.5252 98.9834 38.3935 -1133.12 TIMING: 265000 CPU: 6146.65, 0.0231222/step Wall: 6146.65, 0.0231222/step, 36.8349 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 265000 6500.0147 12232.3872 5084.4905 244.8408 -113238.5036 1024.2102 1.0916 0.0000 35227.0766 -52924.3920 308.6377 -88151.4685 -52738.5530 308.7792 -12527.9347 -251.4945 454538.2980 10.8503 15.1354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 WRITING COORDINATES TO DCD FILE AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES SMD 265100 -10.8163 -12.5075 4.6789 0 0 -135.616 PRESSURE: 265100 -12095.7 -130.937 647.018 -130.937 -11402.2 -32.8146 642.675 -25.9566 -13732.2 GPRESSURE: 265100 673.145 -134.557 393.943 95.634 640.875 -108.748 286.693 -153.008 -1355.1 PRESSAVG: 265100 434.745 7.91924 212.241 7.91924 779.405 106.48 207.435 116.107 -1223.83 GPRESSAVG: 265100 434.102 18.282 217.564 0.571415 775.849 104.297 202.888 115.451 -1220.81 ENERGY: 265100 6344.2144 12196.0375 5077.6724 242.3806 -113376.7752 1227.0256 1.4120 0.0000 35253.9740 -53034.0587 308.8734 -88288.0326 -52847.4516 309.8990 -12410.0649 -13.6933 454688.9811 -3.2278 -3.6203 SMD 265200 -10.9801 -12.1198 4.97654 0 0 -156.365 PRESSURE: 265200 -12524.3 247.464 154.962 247.464 -11822.7 -107.399 145.98 -94.0791 -13372.4 GPRESSURE: 265200 111.542 170.924 -117.386 123.843 307.65 -34.1425 -9.99641 59.9485 -1199.2 PRESSAVG: 265200 479.668 -9.80376 204.316 -9.80376 700.511 54.613 196.053 65.3234 -1005.95 GPRESSAVG: 265200 480.312 -11.0412 210.839 -4.26974 699.134 53.215 209.534 67.0872 -1011.89 ENERGY: 265200 6393.0719 12222.8210 5081.7069 243.3698 -113135.3642 871.5938 1.9834 0.0000 35223.7363 -53097.0809 308.6085 -88320.8173 -52911.8834 308.9186 -12573.1643 -260.0028 455266.3774 58.0769 55.8513 SMD 265300 -10.1391 -12.4296 4.87174 0 0 -149.154 PRESSURE: 265300 -11570.7 623.616 586.876 623.616 -11191.4 134.532 582.708 138.84 -12668.8 GPRESSURE: 265300 981.112 182.164 284.197 223.364 1103.89 28.1456 364.071 -73.5906 -491.063 PRESSAVG: 265300 424.375 56.9407 161.694 56.9407 595.855 162.035 155.347 172.115 -1064.03 GPRESSAVG: 265300 418.638 52.6092 150.046 61.482 597.662 160.478 158.332 167.597 -1062.74 ENERGY: 265300 6399.5606 12102.3731 5087.1378 237.1658 -113466.3561 1354.5617 1.7103 0.0000 35172.6509 -53111.1958 308.1609 -88283.8468 -52930.0104 309.1000 -11810.3040 531.3118 454458.0237 -14.5995 -15.4811 SMD 265400 -9.8447 -12.4887 4.70999 0 0 -137.985 PRESSURE: 265400 -11484.9 78.829 257.392 78.829 -10502 244.544 257.147 248.895 -12599.7 GPRESSURE: 265400 699.985 41.7224 283.295 25.0624 1141.25 44.7613 206.278 196.185 -460.712 PRESSAVG: 265400 485.314 88.4754 181.901 88.4754 550.52 27.7713 182.167 33.7798 -1038.31 GPRESSAVG: 265400 477.74 82.8825 191.979 83.4345 547.701 31.9299 170.205 38.2092 -1044.94 ENERGY: 265400 6257.6783 12210.2512 5028.3470 239.6063 -113420.9764 1209.4638 1.7199 0.0000 35163.7133 -53310.1966 308.0826 -88473.9099 -53119.6391 308.4026 -11528.8606 460.1749 454976.5341 -0.8252 -6.4998 SMD 265500 -10.3829 -12.2702 4.84291 0 0 -147.289 PRESSURE: 265500 -11985.4 459.61 270.174 459.61 -11704.8 175.133 271.528 170.998 -13052.7 GPRESSURE: 265500 158.232 201.648 108.101 197.547 171.541 246.961 122.509 110.561 -1226.32 PRESSAVG: 265500 464.425 139.008 155.473 139.008 617.661 7.97916 153.517 6.55368 -984.463 GPRESSAVG: 265500 474.932 143.284 148.115 141.045 627.007 1.08997 158.218 1.26546 -988.26 ENERGY: 265500 6415.1991 12175.7395 5045.1823 239.1898 -113542.7343 1250.0641 0.6749 0.0000 35189.8455 -53226.8390 308.3115 -88416.6845 -53042.9395 308.6124 -12247.6341 -298.8476 455288.1457 32.5407 37.8933 SMD 265600 -10.7657 -12.2799 5.24535 0 0 -175.32 PRESSURE: 265600 -10968.7 384.037 492.61 384.037 -11228.8 311.638 494.759 317.034 -12550.3 GPRESSURE: 265600 907.791 90.8545 205.6 254.085 797.733 277.805 92.7406 159.918 -707.736 PRESSAVG: 265600 561.916 200.869 148.355 200.869 362.589 48.3711 150.534 50.7566 -1020.84 GPRESSAVG: 265600 558.731 195.579 145.013 200.844 366.945 58.8959 155.074 46.3336 -1009.26 ENERGY: 265600 6303.1570 12205.2854 5031.8841 260.4234 -113344.2220 1188.2125 1.7655 0.0000 35128.1904 -53225.3036 307.7714 -88353.4940 -53037.1708 308.6690 -11582.5774 332.5961 454858.5078 -32.1113 -27.8616 SMD 265700 -10.7775 -12.4624 4.91154 0 0 -152.197 PRESSURE: 265700 -11707.4 511.456 403.245 511.456 -11721.6 360.988 405.499 371.062 -13654.5 GPRESSURE: 265700 553.002 251.563 162.017 109.075 438.441 172.182 169.482 231.638 -1166.46 PRESSAVG: 265700 515.912 162.693 109.993 162.693 543.993 10.2285 111.791 19.1417 -1081.62 GPRESSAVG: 265700 525.128 171.786 112.607 152.791 546.98 11.0207 112.224 22.528 -1080.04 ENERGY: 265700 6400.7925 12257.6499 5041.0633 227.1164 -113613.3719 1276.7988 2.2558 0.0000 35193.9706 -53213.7246 308.3477 -88407.6952 -53025.0952 308.8379 -12361.1832 -58.3378 454799.8201 -7.2373 -2.6426 SMD 265800 -10.9178 -12.7431 4.77967 0 0 -143.104 PRESSURE: 265800 -12197.7 560.614 155.851 560.614 -12208.9 308.903 152.326 317.956 -13838 GPRESSURE: 265800 334.35 247.732 267.342 300.773 354.293 399.013 160.898 327.798 -1507.87 PRESSAVG: 265800 560.836 132.541 165.392 132.541 596.941 127.942 165.14 139.287 -1097.46 GPRESSAVG: 265800 566.254 123.621 167.872 145.293 588.109 131.942 164.27 128.04 -1100.81 ENERGY: 265800 6470.6732 12198.1466 4976.3830 240.7896 -113549.1837 1158.4911 1.8542 0.0000 35213.0486 -53289.7974 308.5148 -88502.8460 -53111.4887 309.5275 -12748.1928 -273.0750 454680.3203 20.1047 17.8508 SMD 265900 -11.2139 -12.5064 4.8233 0 0 -146.204 PRESSURE: 265900 -11448 492.827 -200.07 492.827 -11809.2 -91.5328 -206.697 -88.276 -12699.2 GPRESSURE: 265900 904.428 240.018 -169.574 226.679 948.963 73.4381 -179.768 -9.86133 -607.153 PRESSAVG: 265900 531.206 82.2949 130.722 82.2949 604.721 43.9584 127.708 51.8119 -1169.46 GPRESSAVG: 265900 526.007 87.8814 134.458 78.2252 605.706 34.1194 135.881 60.3962 -1165.52 ENERGY: 265900 6446.7669 12274.4355 5006.1373 232.0981 -113640.4156 1387.9456 1.6592 0.0000 34901.7313 -53389.6418 305.7873 -88291.3731 -53211.7477 308.7973 -11985.4585 415.4125 453850.6820 -11.1773 -11.2688 SMD 266000 -10.9223 -12.7904 4.70428 0 0 -138.005 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 266000 -11909.8 369.3 300.146 369.3 -11801.4 -30.2788 305.051 -15.8217 -13444.1 GPRESSURE: 266000 416.437 96.355 254.451 111.461 640.213 -250.593 57.5702 107.674 -1340.17 PRESSAVG: 266000 530.046 132.079 218.822 132.079 610.947 -36.0871 218.583 -28.1621 -1101.02 GPRESSAVG: 266000 518.703 127.379 205.49 126.691 604.173 -43.1329 209.769 -15.5063 -1106.24 TIMING: 266000 CPU: 6169.8, 0.0231462/step Wall: 6169.8, 0.0231462/step, 36.8667 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 266000 6453.4020 12203.2626 5072.1635 253.5592 -113316.5036 1150.0770 2.4678 0.0000 34899.2272 -53282.3442 305.7653 -88181.5714 -53097.8194 308.3334 -12385.0987 -94.5055 453728.3274 13.3234 5.5442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 266000 WRITING COORDINATES TO DCD FILE AT STEP 266000 WRITING COORDINATES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART VELOCITIES SMD 266100 -11.0288 -13.3373 5.01123 0 0 -159.401 PRESSURE: 266100 -11764.8 172.795 305.271 172.795 -11664.6 -144.629 311.157 -131.12 -13433.5 GPRESSURE: 266100 589.013 243.515 169.143 126.244 905.497 -218.755 291.754 -141.532 -1333.68 PRESSAVG: 266100 528.167 95.063 191.641 95.063 690.32 -11.2053 193.874 1.83962 -1255.08 GPRESSAVG: 266100 528.761 86.4095 197.422 100.779 700.106 -6.52573 188.791 -8.34612 -1257.67 ENERGY: 266100 6418.8982 12137.4109 5086.5867 253.6570 -113371.8193 1121.5330 2.9276 0.0000 35065.4920 -53285.3139 307.2220 -88350.8059 -53105.9145 307.6829 -12287.6308 53.6114 453838.3749 -12.1963 -9.5997 SMD 266200 -11.2728 -13.4879 5.16053 0 0 -169.844 PRESSURE: 266200 -11975.9 -189.714 387.768 -189.714 -11439.9 74.9531 382.012 85.5661 -13371.8 GPRESSURE: 266200 472.179 -116.13 262.71 -67.5414 881.867 75.2249 297.081 18.1069 -1073.02 PRESSAVG: 266200 584.833 44.2307 179.63 44.2307 712.87 32.3884 180.408 46.2299 -1291.77 GPRESSAVG: 266200 595.88 58.1344 177.436 40.9753 708.363 30.3666 188.559 52.5897 -1298.18 ENERGY: 266200 6392.7587 12153.4076 5020.4248 230.9034 -113648.7836 1206.8563 1.9647 0.0000 35228.8698 -53413.5983 308.6534 -88642.4681 -53233.6821 307.3440 -12262.5203 93.6751 453252.8067 1.9787 2.0216 SMD 266300 -11.127 -12.7501 5.15748 0 0 -169.701 PRESSURE: 266300 -11327.5 -57.931 380.244 -57.931 -11588.5 -159.807 375.022 -148.751 -13383.4 GPRESSURE: 266300 863.305 89.5901 182.307 39.5442 805.078 -171.424 -23.8497 -166.226 -1038.95 PRESSAVG: 266300 604.763 31.1671 82.2062 31.1671 694.968 -70.0649 74.31 -60.9928 -1291.41 GPRESSAVG: 266300 593.215 31.215 87.2752 37.2041 692.168 -67.048 64.4385 -64.5287 -1275.89 ENERGY: 266300 6473.4480 12173.9254 5055.4041 243.0291 -113497.0182 1077.5636 2.0931 0.0000 35042.2038 -53429.3510 307.0180 -88471.5548 -53255.3459 308.1476 -12099.7977 209.8126 452541.0311 2.7737 3.1643 SMD 266400 -10.7509 -12.8324 5.00171 0 0 -158.948 PRESSURE: 266400 -11379.9 203.467 394.797 203.467 -11947.8 372.129 388.663 369.148 -13102.9 GPRESSURE: 266400 737.043 175.386 158.022 35.5935 560.361 286.839 56.2344 119.222 -901.079 PRESSAVG: 266400 545.229 84.6686 312.804 84.6686 629.241 -48.4603 306.877 -45.3769 -1123.1 GPRESSAVG: 266400 556.635 73.5191 319.31 82.3876 629.182 -45.7743 303.152 -42.335 -1125.52 ENERGY: 266400 6421.0994 12132.1008 5088.0884 241.3641 -113725.8306 1185.9775 0.8426 0.0000 35244.9025 -53411.4553 308.7939 -88656.3578 -53228.5624 308.5906 -12143.5475 132.1083 452654.7287 17.1238 20.0989 SMD 266500 -10.5493 -12.9389 4.64349 0 0 -134.128 PRESSURE: 266500 -11881 -111.15 346.231 -111.15 -12005.2 8.09714 345.97 9.04176 -13492.2 GPRESSURE: 266500 250.697 -34.465 186.898 -47.178 152.736 94.3496 242.685 -83.4795 -1295.87 PRESSAVG: 266500 631.764 131.091 153.591 131.091 573.775 -47.9754 149.271 -48.9811 -1265.46 GPRESSAVG: 266500 625.344 136.32 149.02 122.384 571.298 -43.7901 152.024 -51.8093 -1264.87 ENERGY: 266500 6467.3511 12053.5542 5078.6546 243.3008 -113306.3889 840.3040 1.1907 0.0000 35240.3647 -53381.6688 308.7542 -88622.0335 -53199.9240 307.6700 -12459.4673 -297.4800 454404.3496 -19.9727 -22.7414 SMD 266600 -10.9744 -13.4697 4.88278 0 0 -150.824 PRESSURE: 266600 -11675.3 408.531 30.6976 408.531 -11647.3 308.579 33.3909 317.016 -13445.7 GPRESSURE: 266600 523.556 227.869 -59.7412 289.064 650.099 136.576 58.8611 192.431 -1135.63 PRESSAVG: 266600 639.431 184.126 250.71 184.126 563.421 32.6793 251.192 35.5411 -1160.95 GPRESSAVG: 266600 643.339 186.774 250.868 182.271 560.929 24.9021 257.37 38.6891 -1163.13 ENERGY: 266600 6412.3450 12267.7817 5063.7253 230.1600 -113302.2238 1113.3637 1.3509 0.0000 34873.3094 -53340.1878 305.5382 -88213.4971 -53159.1367 308.0859 -12256.0899 12.6747 454394.5451 13.9685 13.7116 SMD 266700 -10.7982 -13.0722 4.84654 0 0 -148.375 PRESSURE: 266700 -12203 337.89 251.447 337.89 -11590.5 289.689 254.652 294.149 -13602.4 GPRESSURE: 266700 213.879 154.122 279.379 157.355 561.835 116.077 152.622 317.635 -1430.82 PRESSAVG: 266700 603.349 73.3613 164.444 73.3613 568.525 66.1601 167.947 71.4623 -1130.63 GPRESSAVG: 266700 604.397 76.6489 162.431 82.3635 571.148 77.9082 160.746 63.256 -1134.13 ENERGY: 266700 6407.0453 12167.7712 5008.0066 251.6167 -113262.6177 1097.7725 1.5110 0.0000 34991.4356 -53337.4587 306.5732 -88328.8943 -53155.3552 307.6001 -12465.2680 -218.3695 454333.9028 13.7468 13.8048 SMD 266800 -10.4496 -12.566 4.93226 0 0 -154.4 PRESSURE: 266800 -11550.3 384.409 106.1 384.409 -11020.1 373.423 112.862 381.212 -13127.4 GPRESSURE: 266800 971.629 212.019 -153.503 146.215 969.761 177.734 165.123 320.168 -848.201 PRESSAVG: 266800 579.398 129.658 165.893 129.658 651.426 22.7457 169.924 26.0809 -1253.37 GPRESSAVG: 266800 582.251 126.562 162.379 114.016 653.428 8.16692 172.412 34.2828 -1254.2 ENERGY: 266800 6376.2901 12074.2455 5047.8312 228.2316 -113662.3525 1426.3380 1.3643 0.0000 35224.1497 -53283.9022 308.6121 -88508.0519 -53099.7096 307.7705 -11899.2511 364.3960 454706.9527 -7.5153 -6.1748 SMD 266900 -10.5049 -12.7836 4.9138 0 0 -153.188 PRESSURE: 266900 -11351.7 487.975 99.5199 487.975 -11685.1 241.984 99.3549 241.511 -13251.2 GPRESSURE: 266900 1005.65 201.512 54.9062 356.73 691.315 119.619 133.502 38.187 -834.953 PRESSAVG: 266900 579.127 60.1129 114.367 60.1129 529.142 135.778 120.664 143.857 -1048.64 GPRESSAVG: 266900 569.935 58.1885 118.788 58.7158 526.284 139.642 117.778 139.338 -1049.15 ENERGY: 266900 6349.2863 12123.7198 5015.5107 254.9475 -113544.9512 1342.8233 0.5511 0.0000 35227.7251 -53230.3873 308.6434 -88458.1124 -53044.2079 307.7532 -12095.9870 287.3364 454502.5276 19.8779 15.6901 SMD 267000 -10.5277 -13.3609 4.89902 0 0 -152.23 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 267000 -11714 36.9682 198.347 36.9682 -11641.4 319.114 192.286 318.062 -13607.1 GPRESSURE: 267000 337.486 61.0907 75.6494 -129.623 598.26 -5.83211 168.522 -136.909 -1272.47 PRESSAVG: 267000 636.841 -67.6395 244.889 -67.6395 580.123 128.939 241.83 126.277 -1185.37 GPRESSAVG: 267000 638.376 -62.414 238.086 -52.8112 582.238 128.705 251.063 127.99 -1182.16 TIMING: 267000 CPU: 6192.92, 0.0231268/step Wall: 6192.92, 0.0231268/step, 36.8294 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 267000 6437.0087 12190.0922 5003.4331 244.7206 -113734.8277 1337.9142 0.6672 0.0000 35286.1090 -53234.8826 309.1549 -88520.9916 -53051.8020 308.7449 -12320.8156 -112.2408 454070.1459 10.5323 12.8185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 267000 WRITING COORDINATES TO DCD FILE AT STEP 267000 WRITING COORDINATES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART VELOCITIES SMD 267100 -10.5947 -12.917 4.76484 0 0 -142.977 PRESSURE: 267100 -11298.6 -396.969 332.414 -396.969 -11681.2 163.666 316.271 175.212 -13001.4 GPRESSURE: 267100 893.254 -422.31 200.245 -392.364 534.397 109.994 79.5851 87.7042 -865.248 PRESSAVG: 267100 631.159 -117.671 177.349 -117.671 509.08 83.691 167.027 92.9332 -1152.12 GPRESSAVG: 267100 633.484 -114.404 185.521 -109.418 509.956 78.6367 165.125 94.0107 -1153.04 ENERGY: 267100 6368.2018 12179.2329 5065.1521 236.1607 -113492.0474 1313.0136 2.0737 0.0000 35175.8901 -53152.3223 308.1893 -88328.2125 -52961.4400 309.4785 -11993.7192 187.4675 454126.4953 -3.9588 -3.1990 SMD 267200 -10.7146 -12.6803 4.66646 0 0 -136.211 PRESSURE: 267200 -12189.8 52.5806 245.805 52.5806 -11747.9 66.1215 235.912 70.6922 -13530.8 GPRESSURE: 267200 -14.1757 -203.443 120.581 -77.8824 265.754 19.5213 129.561 22.8107 -1364.48 PRESSAVG: 267200 627.469 -69.8674 193.772 -69.8674 591.43 143.75 183.759 154.351 -1261.19 GPRESSAVG: 267200 623.831 -87.1899 181.541 -66.6616 591.494 143.017 186.455 157.594 -1262.18 ENERGY: 267200 6363.1111 12087.9639 5008.7579 249.5381 -113291.3019 1122.0673 0.5951 0.0000 35283.6796 -53175.5891 309.1337 -88459.2687 -52985.3762 308.9993 -12489.5106 -370.9686 454677.2159 -14.0954 -15.6180 SMD 267300 -10.2609 -12.9077 4.60523 0 0 -132.026 PRESSURE: 267300 -12040.6 -176.32 377.998 -176.32 -11111.2 174.134 377.558 167.807 -12654.8 GPRESSURE: 267300 330.033 -204.997 358.031 43.1154 945.146 104.128 295.613 213.792 -818.054 PRESSAVG: 267300 602.346 -44.2696 64.4439 -44.2696 518.368 45.4186 58.3478 43.5387 -1141.83 GPRESSAVG: 267300 605.247 -30.2904 71.28 -54.8248 521.412 54.2707 52.5908 43.3162 -1143.09 ENERGY: 267300 6345.8276 12239.6098 4994.7225 259.5893 -113243.3020 1146.7306 0.7421 0.0000 35109.9216 -53146.1584 307.6113 -88256.0800 -52952.6076 308.3418 -11935.5357 152.3748 453941.9899 -7.0383 -5.4778 SMD 267400 -10.2142 -13.0306 4.93015 0 0 -154.671 PRESSURE: 267400 -11491.4 -24.455 35.7532 -24.455 -11597.2 89.1925 26.4383 79.284 -13123 GPRESSURE: 267400 891.535 76.2478 20.6699 -20.3267 742.945 148.102 220.263 123.593 -1071.48 PRESSAVG: 267400 607.928 -53.3759 158.844 -53.3759 550.228 -7.69308 151.486 -15.8504 -1113.38 GPRESSAVG: 267400 610.003 -56.0268 158.107 -54.6605 548.485 -6.3372 146.723 -13.285 -1106.93 ENERGY: 267400 6311.1000 12223.5881 5012.4444 255.0783 -113238.8379 1194.2122 1.2369 0.0000 35098.2101 -53142.9680 307.5087 -88241.1781 -52954.3844 308.6371 -12070.5586 187.6677 454338.4715 14.9268 17.1871 SMD 267500 -10.394 -12.8062 5.17684 0 0 -171.88 PRESSURE: 267500 -11998.1 -82.5154 -124.764 -82.5154 -11988.7 -20.8713 -127.501 -26.0425 -13133.5 GPRESSURE: 267500 741.845 -226.046 -81.6455 -200.729 351.957 -59.0462 99.0943 142.901 -1035.7 PRESSAVG: 267500 583.302 29.3457 -57.5776 29.3457 603.542 58.9058 -62.2525 50.8269 -1269.66 GPRESSAVG: 267500 584.649 23.4334 -55.5226 31.6568 606.051 51.7158 -51.5746 49.727 -1276.08 ENERGY: 267500 6417.7115 12206.2603 5042.6546 260.0765 -113481.2544 1232.6538 1.7220 0.0000 35236.3313 -53083.8444 308.7188 -88320.1757 -52897.7977 309.1430 -12373.4456 19.3666 453939.4724 -27.6048 -28.4612 SMD 267600 -10.5628 -12.7973 4.6084 0 0 -132.455 PRESSURE: 267600 -11863.2 258.688 137.385 258.688 -12095.2 -15.3065 137.491 -16.5706 -14234.7 GPRESSURE: 267600 595.738 34.6222 325.661 -21.7519 425.232 -3.94809 153.833 -44.1499 -1727.78 PRESSAVG: 267600 568.231 -68.2737 118.809 -68.2737 585.038 48.3086 115.666 43.6043 -1127.67 GPRESSAVG: 267600 562.063 -62.0604 115.739 -71.2892 579.472 50.7159 108.284 47.066 -1127.1 ENERGY: 267600 6399.0896 12279.6280 5004.9621 256.9646 -113127.3078 889.3414 1.1733 0.0000 35180.9006 -53115.2481 308.2332 -88296.1487 -52927.5516 309.8915 -12731.0030 -235.6040 453995.8796 8.5327 4.8104 SMD 267700 -10.6845 -12.9436 4.96464 0 0 -157.276 PRESSURE: 267700 -11977.3 213.628 -46.1747 213.628 -11909.9 261.741 -41.3934 260.221 -13512.9 GPRESSURE: 267700 318.477 -159.818 79.8467 133.817 290.018 244.168 237.19 218.019 -1065.49 PRESSAVG: 267700 638.936 -13.7261 92.3419 -13.7261 516.858 93.8115 92.0282 92.019 -1135.24 GPRESSAVG: 267700 638.356 -28.3101 102.569 -1.55521 517.486 87.4 86.6261 83.2421 -1131.68 ENERGY: 267700 6403.3951 12372.1860 4949.0295 261.4601 -113184.5819 986.2367 1.7102 0.0000 35021.8943 -53188.6701 306.8401 -88210.5643 -53004.6607 309.2631 -12466.7009 -152.3303 454341.3660 6.8517 8.0526 SMD 267800 -10.9331 -13.0535 5.40252 0 0 -187.768 PRESSURE: 267800 -10721.3 241.012 30.1139 241.012 -10723.3 67.571 28.9162 70.0774 -12977.9 GPRESSURE: 267800 1436.46 35.5104 9.73143 12.3225 1242.95 -54.5023 47.2618 25.3547 -725.966 PRESSAVG: 267800 726.811 9.66708 45.6349 9.66708 535.18 15.5795 46.5828 17.8171 -1205.6 GPRESSAVG: 267800 728.268 20.613 45.5911 -5.81727 539.878 21.1063 51.2711 20.874 -1214.34 ENERGY: 267800 6260.3687 12210.1721 5035.4985 246.4847 -113458.6734 1328.0593 0.9848 0.0000 35255.2695 -53121.8357 308.8847 -88377.1052 -52936.2411 308.8669 -11474.1575 651.1460 453821.9022 18.7973 17.9367 SMD 267900 -10.5256 -12.5952 5.32744 0 0 -182.621 PRESSURE: 267900 -11650.6 -33.8066 518.655 -33.8066 -11303.8 258.125 518.285 263.203 -13357.4 GPRESSURE: 267900 665.032 -24.23 145.093 -220.814 541.947 83.6486 281.047 199.236 -1170.3 PRESSAVG: 267900 678.897 -89.671 137.451 -89.671 559.941 176.348 135.212 182.511 -1244.88 GPRESSAVG: 267900 675.323 -90.2861 129.358 -91.3302 553.974 179.425 135.442 184.574 -1239.23 ENERGY: 267900 6402.2343 12349.8563 5003.1568 258.0628 -113589.8813 1273.9894 0.9167 0.0000 35184.9834 -53116.6816 308.2689 -88301.6649 -52928.3209 309.4285 -12103.9321 12.2277 454379.9359 -2.0128 -3.3097 SMD 268000 -10.0549 -12.0707 5.06286 0 0 -164.308 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 268000 -11902.2 -5.08107 436.922 -5.08107 -12140.6 -214.986 432.449 -208.43 -13638.7 GPRESSURE: 268000 253.241 -193.58 195.755 -97.81 100.436 -206.889 223.772 -217.206 -1390.18 PRESSAVG: 268000 642.185 63.868 151.753 63.868 586.564 -44.1313 147.854 -37.8075 -1272.56 GPRESSAVG: 268000 643.514 66.7491 148.124 59.5539 587.614 -41.688 153.716 -46.7643 -1276.08 TIMING: 268000 CPU: 6216.07, 0.0231438/step Wall: 6216.07, 0.0231438/step, 36.8501 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 268000 6309.7424 12155.6503 5046.5137 240.0310 -113067.8547 854.3909 1.5045 0.0000 35385.9946 -53074.0273 310.0301 -88460.0219 -52883.9363 309.0980 -12560.4985 -345.5020 455224.1060 -14.6036 -14.9833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 268000 WRITING COORDINATES TO DCD FILE AT STEP 268000 WRITING COORDINATES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART VELOCITIES SMD 268100 -10.4076 -12.5605 5.0924 0 0 -166.43 PRESSURE: 268100 -10697.6 310.168 287.047 310.168 -11255.7 -10.4705 273.475 -10.2703 -13095.7 GPRESSURE: 268100 1199.61 130.182 116.617 -3.29475 641.514 -49.084 171.305 -37.2908 -1241.02 PRESSAVG: 268100 655.802 -51.1659 189.876 -51.1659 702.005 44.7731 180.779 42.8089 -1330.08 GPRESSAVG: 268100 656.002 -56.0169 191.663 -44.4493 698.786 50.2155 186.636 56.9132 -1332.61 ENERGY: 268100 6428.1648 12276.3338 5060.7250 261.7630 -113364.8076 1213.1046 1.9979 0.0000 35012.2789 -53110.4397 306.7558 -88122.7186 -52931.0815 308.8923 -11683.0026 200.0329 454601.5570 9.2416 7.3912 SMD 268200 -10.9053 -12.9907 5.38312 0 0 -186.698 PRESSURE: 268200 -11377.3 258.693 426.97 258.693 -11366.4 -7.98675 411.243 0.823695 -13697.4 GPRESSURE: 268200 813.714 24.4289 471.609 36.471 657.253 -16.326 428.042 234.688 -1499.24 PRESSAVG: 268200 550.936 50.8308 186.637 50.8308 710.048 19.9789 175.487 25.4239 -1246.57 GPRESSAVG: 268200 549.375 53.8095 184.679 50.0667 715.255 6.52999 181.792 28.9633 -1237.68 ENERGY: 268200 6318.9517 12175.4884 5007.8485 256.3012 -113355.2537 1241.3464 1.9631 0.0000 35172.6761 -53180.6782 308.1611 -88353.3543 -52997.7983 308.9261 -12147.0689 -9.4251 454973.4989 4.8037 8.9817 LDB: ============= START OF LOAD BALANCING ============== 6265.57 LDB: ============== END OF LOAD BALANCING =============== 6265.57 SMD 268300 -10.7987 -12.8008 5.16299 0 0 -171.474 PRESSURE: 268300 -10958.7 154.138 341.231 154.138 -11690.5 -53.7343 326.716 -57.7004 -13224.4 GPRESSURE: 268300 1230.27 49.7634 271.07 39.5351 742.435 3.13249 191.11 92.2076 -996.624 PRESSAVG: 268300 535.644 -110.814 198.853 -110.814 491.302 109.911 182.803 111.484 -1145.36 GPRESSAVG: 268300 534.24 -110.994 200.077 -107.198 498.862 111.607 167.412 93.9639 -1137.02 ENERGY: 268300 6402.4991 12167.8283 5063.7664 226.3893 -113321.8048 1108.1086 2.5018 0.0000 35175.0514 -53175.6599 308.1819 -88350.7113 -52981.5469 308.7313 -11957.8496 325.3604 455020.8707 -39.4724 -34.6407 LDB: ============= START OF LOAD BALANCING ============== 6267.9 LDB: TIME 6267.9 LOAD: AVG 1.53473 MAX 1.5796 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25357 LDB: TIME 6267.9 LOAD: AVG 1.53473 MAX 1.5796 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25357 LDB: ============== END OF LOAD BALANCING =============== 6267.9 SMD 268400 -10.2444 -12.6944 5.15934 0 0 -171.289 PRESSURE: 268400 -11627.8 -158.059 524.6 -158.059 -11588.7 -53.747 512.314 -57.2277 -13245.2 GPRESSURE: 268400 523.294 40.9154 210.573 -31.5339 565.185 43.2857 277.678 -158.727 -1048.82 PRESSAVG: 268400 720.69 -9.75116 168.645 -9.75116 560.393 74.5776 153.434 68.3428 -1210.1 GPRESSAVG: 268400 722.242 -8.10902 170.921 -2.84487 555.659 66.7096 149.765 78.8232 -1215.06 ENERGY: 268400 6363.3781 12219.6797 5051.8872 257.2518 -113264.6642 1232.2769 2.3823 0.0000 34983.2679 -53154.5403 306.5016 -88137.8082 -52966.1371 307.7916 -12153.8922 13.2195 456315.8649 23.6628 20.9482 SMD 268500 -9.93532 -12.7078 5.38126 0 0 -186.777 PRESSURE: 268500 -11953.9 -14.3456 653.597 -14.3456 -11611.4 239.832 641.737 239.006 -13868.9 GPRESSURE: 268500 468.189 68.3199 328.662 25.0582 333.283 191.343 372.955 -49.8727 -1466.78 PRESSAVG: 268500 625.957 53.8855 288.489 53.8855 498.058 30.0682 274.337 27.8503 -1095.49 GPRESSAVG: 268500 638.495 51.267 285.121 50.1886 489.805 44.9524 275.831 24.4671 -1096.71 ENERGY: 268500 6377.4784 12167.0120 5067.9443 247.2007 -112924.7365 907.6942 1.6898 0.0000 35065.1341 -53090.5831 307.2189 -88155.7172 -52900.4884 308.1596 -12478.0457 -221.7680 456167.3462 9.5099 10.5300 SMD 268600 -10.0884 -13.1795 5.35462 0 0 -184.996 PRESSURE: 268600 -11465.6 -137.799 364.022 -137.799 -11248 26.4278 352.883 23.0601 -12714.5 GPRESSURE: 268600 962.983 -41.0562 186.139 -29.5693 964.19 -109.51 313.83 88.303 -727.698 PRESSAVG: 268600 673.535 30.6816 212.366 30.6816 507.901 171.593 201.517 170.968 -1261.51 GPRESSAVG: 268600 666.482 31.4904 220.158 28.0921 517.32 164.795 202.449 166.217 -1266.26 ENERGY: 268600 6389.5077 12298.6427 4996.4080 253.5102 -113452.5767 1279.1033 2.2328 0.0000 35135.1910 -53097.9810 307.8327 -88233.1720 -52912.3454 308.4539 -11809.3641 399.8250 455159.1073 -26.6917 -27.4862 SMD 268700 -10.3569 -13.29 4.90405 0 0 -153.761 PRESSURE: 268700 -11378.7 -9.26205 119.092 -9.26205 -11821.3 74.1588 115.358 75.4196 -13767.9 GPRESSURE: 268700 874.666 159.452 142.594 -27.2919 292.969 92.1772 19.8187 105.926 -1383.35 PRESSAVG: 268700 690.081 -59.387 151.855 -59.387 509.819 39.6035 139.882 40.3819 -1266.86 GPRESSAVG: 268700 685.587 -53.0864 151.279 -61.9011 511.129 52.6662 143.584 32.206 -1265.62 ENERGY: 268700 6455.8678 12358.9251 5018.6885 252.2975 -113616.1945 1303.1760 2.5405 0.0000 35050.0951 -53174.6039 307.0871 -88224.6991 -53000.4771 308.8284 -12322.6161 -71.9047 455062.7774 -22.3187 -22.9674 SMD 268800 -10.371 -12.8749 4.74442 0 0 -142.739 PRESSURE: 268800 -11808.9 -315.62 445.656 -315.62 -11828.9 -53.1233 448.057 -50.3777 -13931.9 GPRESSURE: 268800 461.122 -436.237 339.956 -104.814 382.379 -21.3669 313.811 -50.4575 -1547.99 PRESSAVG: 268800 740.095 -20.1261 160.003 -20.1261 529.432 127.347 160.428 130.746 -1290.56 GPRESSAVG: 268800 740.825 -35.7621 153.874 -14.7737 526.299 120.156 164.216 136.993 -1292.55 ENERGY: 268800 6533.7516 12233.5200 4996.1268 244.5744 -113461.4818 1093.1649 1.7562 0.0000 35205.1328 -53153.4550 308.4455 -88358.5879 -52977.4672 309.3742 -12523.2348 -234.8299 455639.6335 -7.0105 -8.4742 SMD 268900 -10.1103 -12.6871 5.0239 0 0 -162.226 PRESSURE: 268900 -11641.4 -237.639 -191.12 -237.639 -12096.8 122.273 -188.03 121.209 -13744.7 GPRESSURE: 268900 496.098 -335.292 -204.202 -302.971 275.845 139.26 28.9861 -76.8112 -1335.88 PRESSAVG: 268900 786.895 -33.9429 25.8446 -33.9429 571.846 27.0851 27.4284 29.0517 -1351.6 GPRESSAVG: 268900 790.379 -26.8523 23.4591 -37.6441 572.925 24.4188 25.9976 36.7626 -1354.44 ENERGY: 268900 6458.9334 12351.3069 4988.8527 258.8827 -113116.6750 833.6857 0.9390 0.0000 35012.1767 -53211.8980 306.7549 -88224.0747 -53031.6374 309.2370 -12494.2999 -187.9808 456164.6623 2.3804 2.9545 SMD 269000 -10.3892 -12.7172 4.84998 0 0 -150.212 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 269000 -11086.2 73.5431 217.88 73.5431 -11080.1 -14.7003 216.607 -22.696 -13196.3 GPRESSURE: 269000 984.965 123.179 108.339 71.4495 990.465 -130.277 199.584 7.26208 -903.386 PRESSAVG: 269000 669.104 -29.7194 190.433 -29.7194 568.112 72.1871 190.257 66.3031 -1301.19 GPRESSAVG: 269000 665.293 -22.1346 195.421 -18.6886 568.082 71.2541 190.971 68.737 -1300.74 TIMING: 269000 CPU: 6239.77, 0.0236991/step Wall: 6239.77, 0.0236991/step, 37.7276 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 269000 6344.8440 12372.9406 5017.2461 237.4156 -113434.9014 1177.5747 1.5773 0.0000 35221.2854 -53062.0175 308.5870 -88283.3029 -52875.0716 308.8873 -11787.5211 357.3480 454089.2387 -21.3264 -22.4561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 269000 WRITING COORDINATES TO DCD FILE AT STEP 269000 WRITING COORDINATES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART VELOCITIES SMD 269100 -10.7173 -12.9007 4.79601 0 0 -146.532 PRESSURE: 269100 -11847 104.188 193.543 104.188 -12129 79.1561 190.393 75.9294 -13917.5 GPRESSURE: 269100 486.866 116.557 257.968 154.4 325.275 46.3293 111.297 -66.6774 -1401.34 PRESSAVG: 269100 745.58 13.1248 221.929 13.1248 614.352 43.8384 220.002 41.5332 -1333.44 GPRESSAVG: 269100 750.048 20.8408 217.942 11.8797 616.185 50.0533 214.466 40.3007 -1331.15 ENERGY: 269100 6399.0805 12236.6668 5010.3753 254.9571 -113228.4268 898.3856 1.4267 0.0000 35403.1566 -53024.3782 310.1804 -88427.5348 -52841.0470 309.7071 -12631.1739 -196.3986 454430.7358 8.8310 11.6928 SMD 269200 -10.7075 -13.293 5.09389 0 0 -167.298 PRESSURE: 269200 -11064.1 162.591 -31.0004 162.591 -11520 -17.2489 -37.3141 -13.6888 -13818 GPRESSURE: 269200 1027.33 -14.6927 -56.6557 28.8619 710.399 -132.201 5.05427 81.2941 -1426.61 PRESSAVG: 269200 691.031 -25.1069 114.568 -25.1069 612.567 67.0112 108.217 66.0777 -1284.22 GPRESSAVG: 269200 685.498 -39.7967 109.322 -32.5894 608.778 59.4043 111.217 70.6713 -1281.99 ENERGY: 269200 6349.9616 12292.8587 5052.7531 278.8266 -113186.4623 973.3783 1.2346 0.0000 35372.9010 -52864.5485 309.9154 -88237.4495 -52680.5905 309.7839 -12134.0409 103.7087 453882.6419 6.4607 4.0953 SMD 269300 -10.8221 -13.2989 4.78527 0 0 -145.925 PRESSURE: 269300 -11140 -167.709 491.264 -167.709 -11425.7 -195.139 483.405 -192.116 -13156.7 GPRESSURE: 269300 983.386 -120.727 313.551 -226.168 918.058 -43.6138 321.458 -175.449 -919.924 PRESSAVG: 269300 796.211 -69.7558 153.721 -69.7558 404.145 -58.3382 147.273 -58.4758 -1188.8 GPRESSAVG: 269300 797.795 -73.1044 153.998 -63.8072 398.767 -58.2916 155.164 -66.8652 -1190.42 ENERGY: 269300 6421.8593 12344.1154 5016.4415 255.2438 -113422.4373 1094.0427 0.9121 0.0000 35403.8325 -52885.9901 310.1864 -88289.8226 -52702.1675 311.0376 -11907.4840 327.1731 453883.7655 3.8523 2.0475 SMD 269400 -10.9339 -13.3777 4.69834 0 0 -139.954 PRESSURE: 269400 -11345.1 -337.568 482.833 -337.568 -11875 -18.6976 471.54 -10.9583 -13524.6 GPRESSURE: 269400 786.744 -55.2618 538.763 -48.5765 523.899 83.6425 230.15 57.8945 -1394.15 PRESSAVG: 269400 756.794 -49.5441 121.101 -49.5441 545.987 -82.7891 111.311 -74.6474 -1283.69 GPRESSAVG: 269400 758.74 -32.4736 126.468 -59.1443 555.936 -79.8937 90.0925 -73.6373 -1286.52 ENERGY: 269400 6486.8350 12396.0421 5040.2038 254.6290 -113687.9190 1347.3949 1.3939 0.0000 35159.4017 -53002.0187 308.0448 -88161.4203 -52813.9909 310.7157 -12248.2247 -27.8347 453736.0041 6.3629 9.3843 SMD 269500 -10.6503 -13.2257 4.93593 0 0 -156.531 PRESSURE: 269500 -11211.3 -133.325 434.344 -133.325 -11598.8 96.5837 421.23 103.745 -13680.7 GPRESSURE: 269500 668.742 -110.202 262.864 40.06 689.091 159.154 73.5121 256.37 -1251.1 PRESSAVG: 269500 668.284 -72.0524 212.379 -72.0524 593.963 6.52466 200.876 15.7275 -1340.13 GPRESSAVG: 269500 666.407 -74.8677 212.096 -67.4561 591.258 5.21384 210.705 27.6772 -1337.06 ENERGY: 269500 6331.8355 12199.5115 5068.7150 257.5914 -113442.5058 1228.0376 1.5044 0.0000 35321.0935 -53034.2168 309.4615 -88355.3104 -52841.8942 309.2818 -12163.5964 35.5786 454599.7998 -25.9598 -26.4650 SMD 269600 -10.4052 -12.8383 4.85504 0 0 -150.98 PRESSURE: 269600 -11826.4 -141.885 361.137 -141.885 -11357.6 200.293 346.611 202.489 -13529.9 GPRESSURE: 269600 246.399 -162.303 219.273 -137.434 568.617 105.5 100.827 207.387 -1296.28 PRESSAVG: 269600 686.599 -84.5133 183.275 -84.5133 601.587 20.416 168.477 25.1376 -1255.77 GPRESSAVG: 269600 684.198 -93.7399 192.236 -86.29 594.649 19.1294 162.059 22.0258 -1258.83 ENERGY: 269600 6486.7716 12237.3692 5018.4461 242.0163 -113393.5365 1055.9907 1.6781 0.0000 35244.8014 -53106.4630 308.7930 -88351.2644 -52921.1421 309.8032 -12237.9430 -160.4215 454746.9918 10.8039 6.6717 SMD 269700 -10.3423 -12.6064 4.97546 0 0 -159.417 PRESSURE: 269700 -11487.7 -207.1 360.784 -207.1 -10967.4 -180.977 345.114 -172.666 -13557.5 GPRESSURE: 269700 919.25 -316.45 187.978 -242.119 979.705 -37.6109 258.36 -36.4981 -1142.61 PRESSAVG: 269700 741.457 -92.5216 145.145 -92.5216 603.16 120.857 130.919 127.906 -1325.93 GPRESSAVG: 269700 742.626 -90.4524 135.89 -101.738 610.646 130.171 140.097 114.081 -1318.97 ENERGY: 269700 6453.1829 12273.2694 5009.0154 247.5167 -113538.1500 1287.2164 1.4162 0.0000 35220.2721 -53046.2608 308.5781 -88266.5329 -52862.9173 309.6165 -12004.1899 252.1140 453533.1114 6.2291 11.4349 SMD 269800 -10.2364 -13.0379 5.10707 0 0 -168.631 PRESSURE: 269800 -11604.9 134.926 350.851 134.926 -11284.8 243.363 345.917 252.588 -13329.3 GPRESSURE: 269800 761.481 -34.2112 236.134 74.2596 733.829 279.025 391.5 298.929 -1237.2 PRESSAVG: 269800 529.928 -55.1148 211.975 -55.1148 656.377 58.0094 202.273 66.458 -1266.92 GPRESSAVG: 269800 538.653 -54.0084 220.807 -41.2562 657.676 49.5565 202.47 62.5697 -1269.19 ENERGY: 269800 6375.4360 12285.4861 5038.4012 241.7290 -113466.9646 1169.0284 0.6697 0.0000 35246.8671 -53109.3471 308.8111 -88356.2142 -52922.4367 309.2125 -12072.9758 86.0350 455086.4792 -26.8711 -24.2875 SMD 269900 -10.3093 -13.0759 4.82898 0 0 -149.378 PRESSURE: 269900 -12171.9 169.062 405.621 169.062 -11800 146.7 391.935 155.498 -13769 GPRESSURE: 269900 74.0618 13.7218 322.646 -7.42273 436.941 69.699 232.073 72.3947 -1572.97 PRESSAVG: 269900 587.05 -85.3572 176.169 -85.3572 711.072 43.7933 166.386 51.5268 -1235.41 GPRESSAVG: 269900 580.997 -89.3626 176.243 -94.1411 711.037 41.0206 161.761 63.5962 -1231.43 ENERGY: 269900 6403.0708 12324.6698 5033.9834 234.6275 -112986.6683 807.3901 1.1676 0.0000 34937.6804 -53244.0788 306.1022 -88181.7591 -53056.3619 308.4630 -12580.2692 -353.9900 454814.0336 20.9027 20.2004 SMDTITLE: TS CURRENT_POSITION FORCE SMD 270000 -10.5847 -12.6035 5.03666 0 0 -163.877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 270000 -11456.6 40.7393 417.829 40.7393 -11438.2 -177.518 398.469 -164.228 -13112.8 GPRESSURE: 270000 856.198 -75.3934 239.452 -53.6659 700.692 -302.2 113.751 -177.602 -1112.31 PRESSAVG: 270000 536.305 -69.4283 210.901 -69.4283 506.636 10.3453 192.968 17.9021 -1126.57 GPRESSAVG: 270000 532.499 -72.5038 212.331 -65.4673 514.362 26.4947 187.212 12.4034 -1125.73 TIMING: 270000 CPU: 6262.89, 0.0231222/step Wall: 6262.89, 0.0231222/step, 36.8028 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270000 6331.1301 12184.6975 5056.6024 264.1790 -113398.1927 1052.3898 1.9105 0.0000 35215.7090 -53291.5744 308.5381 -88507.2834 -53102.1242 307.7534 -12002.5076 148.1918 454463.3012 -27.8778 -26.2885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING COORDINATES TO DCD FILE AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES SMD 270100 -11.003 -12.4438 5.59456 0 0 -202.709 PRESSURE: 270100 -11847.1 9.93589 456.23 9.93589 -11147.5 65.8447 442.824 80.0734 -13484.2 GPRESSURE: 270100 491.651 -180.075 349.942 12.0114 697.281 -76.3984 345.956 120.901 -1433.3 PRESSAVG: 270100 655.587 -144.363 185.904 -144.363 585.38 -82.5608 168.896 -69.6226 -1192.32 GPRESSAVG: 270100 659.254 -137.886 184.701 -142.776 573.375 -99.6645 162.943 -59.6606 -1199.52 ENERGY: 270100 6399.5273 12222.5161 5096.2046 260.5206 -113694.2008 1256.3765 1.6054 0.0000 35130.3949 -53327.0554 307.7907 -88457.4503 -53145.0332 308.6351 -12159.6077 -81.4551 453980.7832 16.2144 11.0370 SMD 270200 -10.7581 -12.2475 5.55556 0 0 -200.069 PRESSURE: 270200 -11751.7 103.287 238.508 103.287 -11663.5 -19.6299 232.236 -2.67266 -13604.5 GPRESSURE: 270200 604.642 -100.233 -49.754 26.458 744.024 64.7089 87.3233 -7.74325 -1417.26 PRESSAVG: 270200 577.399 -117.965 201.291 -117.965 690.625 -25.3335 190.633 -9.47637 -1300.68 GPRESSAVG: 270200 576.576 -119.928 194.752 -122.329 696.916 -18.8312 203.612 -13.0527 -1298.79 ENERGY: 270200 6391.1298 12164.6168 4981.3828 260.9354 -113523.5415 1162.8962 2.0710 0.0000 35226.3891 -53334.1203 308.6317 -88560.5094 -53153.9182 308.9055 -12339.8974 -22.8664 454580.6786 -10.8837 -8.4321 SMD 270300 -10.9271 -12.6095 5.02301 0 0 -163.137 PRESSURE: 270300 -11294.5 -103.95 439.942 -103.95 -11746.8 -62.0164 439.046 -49.9975 -13273.6 GPRESSURE: 270300 1005.98 -97.4136 103.849 -168.367 778.975 -120.247 176.172 54.5712 -962.232 PRESSAVG: 270300 730.613 -132.61 250.98 -132.61 575.655 -11.2231 244.753 7.75262 -1314.98 GPRESSAVG: 270300 726.443 -130.944 255.931 -117.425 575.481 2.62352 242.118 -3.41191 -1315.12 ENERGY: 270300 6380.6389 12152.2674 5048.0869 269.4343 -113555.1998 1254.7091 3.2241 0.0000 35024.4126 -53422.4264 306.8621 -88446.8390 -53231.1492 308.0956 -12104.9863 274.2403 454018.5631 -2.9031 -4.3980 SMD 270400 -10.7374 -12.8928 5.18051 0 0 -174.15 PRESSURE: 270400 -12051.8 540.346 207.031 540.346 -11923.6 11.8045 192.13 14.042 -13672.2 GPRESSURE: 270400 172.767 116.557 -0.27074 7.88802 337.215 -123.214 4.55878 -10.269 -1435.34 PRESSAVG: 270400 500.13 20.4235 246.68 20.4235 635.565 -50.2741 241.956 -43.7974 -1168.39 GPRESSAVG: 270400 504.881 16.4348 239.333 14.4045 629.774 -63.1564 245.833 -38.6648 -1168.61 ENERGY: 270400 6455.1797 12300.2298 5021.2371 242.5082 -113480.3192 977.4551 2.6917 0.0000 35019.2655 -53461.7522 306.8170 -88481.0177 -53274.5176 306.9816 -12549.1814 -308.4513 454596.4207 -10.8998 -11.3172 SMD 270500 -10.5693 -13.0957 4.85305 0 0 -151.467 PRESSURE: 270500 -11228 22.0166 195.796 22.0166 -11432.4 -502.853 181.316 -488.642 -12872 GPRESSURE: 270500 1044.01 -126.979 95.8444 -89.58 960.718 -568.14 111.373 -484.073 -594.972 PRESSAVG: 270500 611.521 -4.09972 220.495 -4.09972 522.449 -80.8768 203.495 -71.8309 -1100.96 GPRESSAVG: 270500 619.891 -10.2507 222.245 -6.76037 524.312 -83.1536 210.746 -65.1566 -1101.05 ENERGY: 270500 6440.8819 12328.1597 4996.3438 235.2138 -113649.5423 1265.1123 2.0314 0.0000 34806.0813 -53575.7180 304.9492 -88381.7993 -53395.7901 307.3832 -11844.1360 469.9172 453446.2892 11.0021 14.3838 SMD 270600 -10.6455 -12.713 4.82921 0 0 -149.881 PRESSURE: 270600 -11743.7 -130.722 627.994 -130.722 -11435.7 243.525 621.112 260.333 -13711.8 GPRESSURE: 270600 418.971 -82.3169 405.739 -103.511 885.218 62.7486 392.527 101.424 -1410 PRESSAVG: 270600 496.643 35.0298 332.164 35.0298 558.507 -139.139 319.37 -120.933 -1072.34 GPRESSAVG: 270600 493.099 38.7322 343.663 39.8257 559.045 -133.591 312.27 -126.673 -1075.17 ENERGY: 270600 6432.0369 12244.8424 5021.4526 238.6482 -113787.9373 1389.6311 1.7283 0.0000 34722.6762 -53736.9216 304.2185 -88459.5978 -53555.7522 307.2976 -12297.0442 -35.2702 453382.5969 -5.7303 -7.6750 SMD 270700 -11.0335 -12.5192 4.70527 0 0 -141.339 PRESSURE: 270700 -11188.1 87.9345 317.755 87.9345 -11701.4 -256.103 309.47 -241.981 -13800.4 GPRESSURE: 270700 939.805 158.9 300.112 213.794 350.794 -337.098 6.19154 -70.5169 -1418.01 PRESSAVG: 270700 645.994 127.376 276.214 127.376 695.631 21.4324 268.765 35.7221 -1313.82 GPRESSAVG: 270700 634.836 125.436 267.23 125.592 690.253 18.0488 259.194 39.8765 -1308.33 ENERGY: 270700 6313.1566 12260.3791 5036.8732 250.3588 -113828.3392 1208.7698 0.7506 0.0000 35049.2743 -53708.7769 307.0799 -88758.0512 -53524.2895 306.4407 -12229.9630 -42.4718 452407.3379 9.2683 5.5847 SMD 270800 -11.1369 -12.7651 5.04125 0 0 -164.752 PRESSURE: 270800 -11789.9 161.186 422.288 161.186 -11446.4 -85.7965 422.285 -65.105 -13449.1 GPRESSURE: 270800 439.543 68.1046 309.814 -17.6115 538.533 -56.4026 167.107 34.4287 -1341.77 PRESSAVG: 270800 668.522 57.4852 315.311 57.4852 653.538 -127.66 311.521 -108.745 -1266.99 GPRESSAVG: 270800 673.998 66.3993 312.631 55.6267 656.98 -139.098 327.058 -103.453 -1271.25 ENERGY: 270800 6384.0773 12185.2117 5015.4396 259.4250 -113421.4318 972.8340 0.8938 0.0000 35005.9189 -53597.6316 306.7001 -88603.5505 -53416.7113 307.3110 -12228.4811 -121.2309 454382.2998 18.3566 19.9106 SMD 270900 -11.4734 -12.9528 5.08564 0 0 -167.906 PRESSURE: 270900 -11125.5 181.762 606.737 181.762 -11225.2 77.5718 606.773 89.2227 -13166.1 GPRESSURE: 270900 934.52 66.6764 409.526 11.9286 910.374 145.408 451.456 71.321 -1095.05 PRESSAVG: 270900 591.057 94.336 342.511 94.336 658.121 53.1069 341.999 67.5483 -1259.81 GPRESSAVG: 270900 596.886 85.9729 334.112 95.5137 655.538 59.2582 327.741 61.1281 -1256.54 ENERGY: 270900 6394.4243 12423.5559 5018.2879 241.8794 -113631.6305 1204.3140 0.2383 0.0000 34835.7565 -53513.1742 305.2092 -88348.9307 -53332.1937 307.1029 -11838.9308 249.9488 453704.2478 -3.5432 -1.3723 SMD 271000 -11.2479 -12.8281 4.83963 0 0 -150.883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 271000 -11474.5 -254.111 305.73 -254.111 -11736.2 154.958 298.576 157.751 -13137.3 GPRESSURE: 271000 749.707 -68.1004 210.498 76.9481 603.786 128.921 208.373 93.8613 -1200.83 PRESSAVG: 271000 564.666 113.285 185.051 113.285 644.477 -55.8215 178.846 -49.8847 -1205.91 GPRESSAVG: 271000 557.212 123.735 196.677 104.926 648.881 -54.6595 183.052 -42.4611 -1209.19 TIMING: 271000 CPU: 6286.11, 0.0232211/step Wall: 6286.11, 0.0232211/step, 36.9538 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 271000 6293.8488 12222.1976 5046.8109 248.2528 -113536.1846 1150.0781 0.4602 0.0000 35018.9887 -53555.5475 306.8146 -88574.5362 -53368.4229 307.6381 -12116.0172 50.8859 454625.4562 1.0781 -1.0325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 271000 WRITING COORDINATES TO DCD FILE AT STEP 271000 WRITING COORDINATES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART VELOCITIES SMD 271100 -10.7111 -12.7911 5.07282 0 0 -167.154 PRESSURE: 271100 -11865.5 -162.744 530.913 -162.744 -11663.5 -42.5946 518.834 -42.7762 -13401.3 GPRESSURE: 271100 675.068 -122.753 317.216 -90.1503 648.272 -113.287 392.895 -94.2327 -1187.21 PRESSAVG: 271100 519.743 -22.0292 294.712 -22.0292 681.763 -2.86414 284.645 -0.746641 -1218.58 GPRESSAVG: 271100 521.009 -24.209 291.371 -9.17933 691.492 0.336434 293.713 -6.71306 -1221.17 ENERGY: 271100 6335.8647 12333.7114 5002.6760 255.3365 -113672.9295 1105.1624 0.7596 0.0000 35172.0241 -53467.3947 308.1554 -88639.4188 -53282.5585 308.1046 -12310.0952 45.3770 453411.9691 -5.6898 -2.8912 SMD 271200 -10.7461 -12.9336 5.30815 0 0 -183.574 PRESSURE: 271200 -11851.6 -328.02 507.949 -328.02 -11644.2 156.463 501.018 155.149 -12810.6 GPRESSURE: 271200 780.866 -362.892 315.386 -319.8 805.777 -63.5077 285.596 -92.7434 -622.297 PRESSAVG: 271200 485.164 1.95738 331.65 1.95738 668.035 1.47001 324.001 1.2202 -1184.86 GPRESSAVG: 271200 492.877 -2.62812 338.93 1.33638 652.592 -0.437787 315.633 0.108554 -1182.99 ENERGY: 271200 6421.6841 12139.0539 5059.1705 232.2813 -113568.1363 1240.7362 1.5302 0.0000 34993.8043 -53479.8757 306.5939 -88473.6801 -53297.1047 307.4785 -12102.1318 321.4487 452694.8469 -10.5539 -12.5065 SMD 271300 -11.0815 -13.166 5.13235 0 0 -171.429 PRESSURE: 271300 -11975.1 -217.678 349.419 -217.678 -12172.3 -136.053 348.415 -138.416 -13878.7 GPRESSURE: 271300 256.508 -9.84428 108.291 -164.872 382.048 -176.772 109.113 -225.653 -1550.05 PRESSAVG: 271300 635.06 -18.5536 325.788 -18.5536 609.699 -32.9927 321.396 -38.0906 -1221.16 GPRESSAVG: 271300 627.944 -19.5381 323.147 -13.3197 619.748 -39.0574 320.771 -32.6236 -1219.27 ENERGY: 271300 6424.0924 12212.4374 4996.6838 260.7462 -113328.5293 1047.4410 0.7352 0.0000 34945.4775 -53440.9157 306.1705 -88386.3932 -53260.7505 307.4952 -12675.3785 -303.8320 453393.2483 7.8652 9.4732 SMD 271400 -10.8988 -13.3747 4.59189 0 0 -133.948 PRESSURE: 271400 -11603.6 488.284 628.681 488.284 -11113.8 36.5497 628.844 23.628 -13633.1 GPRESSURE: 271400 824.066 272.389 415.472 248.14 1143.27 -31.5328 361.671 -43.4286 -1063.19 PRESSAVG: 271400 547.979 41.4881 305.343 41.4881 623.935 -19.2521 305.69 -27.7189 -1069.28 GPRESSAVG: 271400 547.927 35.4267 304.906 43.689 622.386 -6.7969 299.701 -39.8761 -1069.29 ENERGY: 271400 6398.9168 12371.0050 4985.7420 256.5869 -113828.1558 1218.2760 0.8331 0.0000 35099.0435 -53497.7524 307.5160 -88596.7959 -53314.6100 308.2075 -12116.8326 301.3840 453562.6572 34.2102 33.6759 SMD 271500 -10.6831 -12.6832 4.78129 0 0 -147.177 PRESSURE: 271500 -11952.5 31.48 373.977 31.48 -11650 -401.446 369.744 -408.27 -12973.3 GPRESSURE: 271500 554.925 -196.921 225.802 78.4977 821.228 -286.854 249.485 -356.954 -1042.1 PRESSAVG: 271500 482.065 -25.2258 301.719 -25.2258 774.9 -65.5416 299.813 -76.2349 -1233.65 GPRESSAVG: 271500 484.323 -4.71153 306.963 -39.2403 761.975 -61.5206 301.953 -75.2647 -1240.09 ENERGY: 271500 6464.3170 12145.5350 5011.6140 247.8079 -113320.1132 1098.6900 1.0066 0.0000 34850.3209 -53500.8217 305.3368 -88351.1427 -53320.0398 306.6835 -12191.9426 111.3506 454207.1443 7.7702 2.0695 SMD 271600 -10.5753 -12.0639 5.38319 0 0 -189.066 PRESSURE: 271600 -11930 -181.487 462.616 -181.487 -11669.3 -150.822 456.832 -159.283 -13752.6 GPRESSURE: 271600 368.181 -65.0864 108.064 -60.1944 513.499 -240.321 424.178 32.2589 -1680.51 PRESSAVG: 271600 452.631 -6.11316 271.681 -6.11316 675.825 -57.0678 268.295 -66.2692 -1109.05 GPRESSAVG: 271600 445.783 -15.7136 260.74 -4.35669 684.263 -59.5328 272.62 -53.6964 -1107.79 ENERGY: 271600 6384.6451 12204.4490 5055.6749 237.8123 -113249.8164 998.2660 1.0103 0.0000 34868.3582 -53499.6006 305.4949 -88367.9588 -53307.8613 307.1311 -12450.6424 -266.2776 455680.1837 6.4690 7.4180 SMD 271700 -10.7951 -12.3813 5.65502 0 0 -208.021 PRESSURE: 271700 -11369 -222.321 608.056 -222.321 -12078.7 -162.779 600.001 -167.401 -13248.6 GPRESSURE: 271700 641.23 181.069 448.674 64.3377 343.014 -228.224 452.437 -42.5076 -1200.59 PRESSAVG: 271700 520.491 -23.7705 104.813 -23.7705 624.047 -130.214 94.3825 -136.306 -1114.03 GPRESSAVG: 271700 529.494 -11.6287 102.983 -29.3972 616.794 -132.136 94.9095 -127.279 -1113.91 ENERGY: 271700 6283.2873 12260.2930 5030.9186 237.9252 -113117.0045 759.5665 0.7401 0.0000 35119.9256 -53424.3483 307.6989 -88544.2739 -53236.6414 307.5260 -12232.1111 -72.1155 454485.8477 10.1680 10.7927 SMD 271800 -10.633 -12.786 5.02551 0 0 -164.353 PRESSURE: 271800 -11366.4 -263.692 57.0312 -263.692 -11253.3 -85.3892 39.8625 -88.806 -13422.4 GPRESSURE: 271800 735.318 -84.1235 4.13716 -88.1744 610.915 28.2781 -36.6471 -13.6823 -1215.69 PRESSAVG: 271800 513.02 -122.004 154.082 -122.004 635.034 -32.385 142.33 -35.5762 -1169.04 GPRESSAVG: 271800 509.332 -129.672 163.755 -107.508 643.187 -34.2296 142.317 -52.4402 -1170.69 ENERGY: 271800 6436.3378 12086.2141 5024.0448 262.2619 -113347.2443 1014.1245 1.7845 0.0000 35102.2954 -53420.1813 307.5445 -88522.4767 -53239.1799 308.1167 -12014.0395 43.5139 453650.6014 -6.9951 -6.0579 SMD 271900 -10.3113 -13.4309 4.97879 0 0 -161.177 PRESSURE: 271900 -11545.4 49.028 211.264 49.028 -11036.7 -219.552 193.273 -219.861 -13392.5 GPRESSURE: 271900 806.218 40.7632 187.146 90.9857 1032.85 -134.766 -17.5266 42.3424 -1296.75 PRESSAVG: 271900 536.993 -99.6015 81.9318 -99.6015 671.059 -106.42 63.661 -107.853 -1217.74 GPRESSAVG: 271900 542.411 -104.742 72.0767 -110.947 662.704 -102.645 63.445 -104.16 -1214.19 ENERGY: 271900 6320.7623 12190.1906 5026.4890 237.0916 -113645.6961 1244.7929 2.3188 0.0000 35229.1612 -53394.8897 308.6560 -88624.0509 -53210.3968 307.6816 -11991.5145 180.7735 452624.7397 -3.2302 -3.0266 SMD 272000 -11.3234 -13.2099 4.88733 0 0 -154.892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 272000 -11711.8 -279.858 138.848 -279.858 -11723.5 -239.351 134.617 -244.143 -13339.5 GPRESSURE: 272000 624.838 -198.624 147.489 -289.234 518.509 -105.949 202.187 -57.3952 -1171.18 PRESSAVG: 272000 512.953 -64.0761 141.874 -64.0761 687.643 -119.421 133.918 -124.685 -1301.59 GPRESSAVG: 272000 517.558 -55.2701 152.857 -58.9183 692.327 -121.342 131.862 -127.077 -1304.12 TIMING: 272000 CPU: 6309.26, 0.0231544/step Wall: 6309.26, 0.0231544/step, 36.8413 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 272000 6411.4368 12127.4309 5015.4487 253.4708 -113089.1684 844.8872 1.8137 0.0000 35076.7539 -53357.9264 307.3207 -88434.6803 -53171.9432 308.1479 -12258.2527 -9.2777 454593.9321 -33.6656 -31.4125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 272000 WRITING COORDINATES TO DCD FILE AT STEP 272000 WRITING COORDINATES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART VELOCITIES SMD 272100 -11.4335 -12.7287 4.94525 0 0 -158.985 PRESSURE: 272100 -12209.1 -74.9642 145.628 -74.9642 -11711.3 -15.5554 141.27 -22.5156 -13546.2 GPRESSURE: 272100 282.929 -49.4874 30.6023 -15.8591 495.514 -62.3969 42.088 120.568 -1602.62 PRESSAVG: 272100 498.386 -139.256 101.847 -139.256 637.998 -53.3714 99.6556 -57.1636 -1235.51 GPRESSAVG: 272100 497.473 -145.884 92.7669 -150.13 638.836 -60.4126 101.825 -61.0929 -1241.42 ENERGY: 272100 6411.9439 12208.0448 4994.1862 261.3034 -113391.7092 988.7780 1.2887 0.0000 35190.1299 -53336.0343 308.3140 -88526.1642 -53148.5709 308.0602 -12488.8486 -274.7246 454699.2921 -33.0422 -35.0387 SMD 272200 -11.3441 -13.2572 4.77489 0 0 -147.218 PRESSURE: 272200 -12219.7 -192.869 262.327 -192.869 -11040.4 -174.58 249.005 -181.248 -13316.1 GPRESSURE: 272200 438.96 -9.30206 53.8708 -127.478 1003.58 -114.005 317.787 -109.65 -1171.39 PRESSAVG: 272200 594.441 -132.576 70.8854 -132.576 683.646 -197.233 60.5576 -203.893 -1250 GPRESSAVG: 272200 589.019 -124.124 74.3246 -123.547 683.078 -198.162 49.0815 -197.737 -1242.52 ENERGY: 272200 6361.5541 12053.1772 5073.0869 233.8179 -113528.4337 1244.0316 1.1882 0.0000 35221.6947 -53339.8832 308.5906 -88561.5779 -53153.5863 309.1282 -12192.0639 90.3828 453500.4646 9.3636 9.8581 LDB: ============= START OF LOAD BALANCING ============== 6358.31 LDB: ============== END OF LOAD BALANCING =============== 6358.31 SMD 272300 -11.0492 -13.807 4.74132 0 0 -144.956 PRESSURE: 272300 -11719.8 -81.0313 208.217 -81.0313 -11470.8 -160.148 204.375 -164.034 -13637.7 GPRESSURE: 272300 667.096 -208.682 90.2561 -165.01 503.314 -99.0828 211.54 -28.9144 -1328.91 PRESSAVG: 272300 650.144 -84.273 138.003 -84.273 667.654 -59.3116 131.027 -62.367 -1239.46 GPRESSAVG: 272300 643.573 -96.673 135.779 -75.3894 669.031 -55.2864 143.765 -67.5329 -1238.09 ENERGY: 272300 6345.6274 12089.5091 5050.7725 241.4934 -113475.0593 1233.1546 0.7680 0.0000 35237.8521 -53275.8822 308.7321 -88513.7343 -53091.9468 308.9250 -12276.1098 -52.8351 453631.3564 26.1119 24.8371 LDB: ============= START OF LOAD BALANCING ============== 6360.64 LDB: TIME 6360.64 LOAD: AVG 1.53461 MAX 1.58776 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25476 LDB: TIME 6360.64 LOAD: AVG 1.53461 MAX 1.58776 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25476 LDB: ============== END OF LOAD BALANCING =============== 6360.64 SMD 272400 -11.2803 -13.5562 4.98144 0 0 -161.708 PRESSURE: 272400 -11696.4 214.105 173.613 214.105 -11577.8 -500.085 163.78 -515.102 -13153.1 GPRESSURE: 272400 854.005 224.116 38.4444 98.7883 615.81 -320.401 97.7448 -415.952 -1094.64 PRESSAVG: 272400 501.964 -48.3817 35.767 -48.3817 739.498 -53.3155 28.4845 -64.687 -1255.92 GPRESSAVG: 272400 509.923 -44.6933 30.4694 -64.694 739.38 -55.0271 31.8998 -61.7228 -1252.44 ENERGY: 272400 6390.6382 12204.6287 5053.7620 262.9308 -113449.8863 1142.4674 1.0767 0.0000 35191.1145 -53203.2680 308.3227 -88394.3826 -53018.0114 309.0467 -12142.4646 125.0585 454355.4619 -4.8191 -1.0460 SMD 272500 -11.257 -13.1123 4.95119 0 0 -159.676 PRESSURE: 272500 -11752 -87.1073 61.9463 -87.1073 -11968 -90.5969 60.659 -92.5278 -13789 GPRESSURE: 272500 523.892 -59.4312 84.6829 9.14929 400.836 16.142 -120.167 -5.31129 -1782.92 PRESSAVG: 272500 721.581 0.233943 151.071 0.233944 648.013 -124.961 146.769 -134.619 -1257.73 GPRESSAVG: 272500 719.163 -2.52843 159.669 7.61931 648.369 -123.235 135.661 -132.238 -1267.65 ENERGY: 272500 6432.4320 12166.6394 5008.7516 241.0073 -113169.9751 943.3313 0.5062 0.0000 35135.8055 -53241.5019 307.8381 -88377.3073 -53051.1834 309.1309 -12502.9894 -286.0641 456011.3800 37.2883 33.2950 SMD 272600 -10.7625 -13.2718 4.54305 0 0 -131.388 PRESSURE: 272600 -11249.9 -95.1984 224.578 -95.1984 -11517.3 110.339 224.43 110.275 -12853.3 GPRESSURE: 272600 844.511 -137.048 159.959 -16.6056 748.004 159.104 223.294 -44.7058 -786.709 PRESSAVG: 272600 640.446 -125.549 110.777 -125.549 680.164 -60.7861 109.956 -63.3925 -1275.59 GPRESSAVG: 272600 628.209 -124.379 119.949 -124.548 682.656 -61.1275 112.133 -64.8364 -1273.29 ENERGY: 272600 6351.2273 12089.3529 5016.8600 273.0564 -113547.7180 1213.7496 0.5909 0.0000 35352.4414 -53250.4396 309.7361 -88602.8811 -53064.2481 309.1033 -11873.4764 268.6020 454829.3171 15.0054 12.5261 SMD 272700 -10.8573 -13.2419 4.88823 0 0 -155.441 PRESSURE: 272700 -11713.9 -54.6528 467.781 -54.6528 -11938.1 -132.821 468.536 -139.847 -13872.5 GPRESSURE: 272700 306.069 0.612415 201.85 -25.5191 400.961 -54.2007 218.79 -83.4102 -1681.2 PRESSAVG: 272700 619.018 -9.10596 216.16 -9.10596 668.889 10.3239 216.027 7.30471 -1297.94 GPRESSAVG: 272700 627.827 -3.66579 210.483 -11.0976 670.19 15.9974 216.171 3.76488 -1297.65 ENERGY: 272700 6351.4835 12257.5871 5045.8510 254.6361 -113255.3333 1003.9825 0.3467 0.0000 35159.3290 -53182.1174 308.0442 -88341.4464 -52997.2465 309.1317 -12508.1372 -324.7236 455887.3654 -3.3435 0.1227 SMD 272800 -11.0632 -12.703 4.7141 0 0 -143.411 PRESSURE: 272800 -10958.7 188.319 180.21 188.319 -11399.3 76.5943 185.637 89.5284 -13573.4 GPRESSURE: 272800 973.568 77.6513 174.759 -105.929 1261.02 -41.1745 -23.1317 81.0386 -989.152 PRESSAVG: 272800 666.082 -14.8108 165.563 -14.8108 660.262 21.299 169.141 24.3608 -1286.62 GPRESSAVG: 272800 666.398 -20.3595 161.841 -15.243 660.508 18.3949 179.59 24.7573 -1280.51 ENERGY: 272800 6398.3174 12182.0190 4979.3846 222.6659 -113638.7852 1354.9015 0.8133 0.0000 35395.2811 -53105.4026 310.1114 -88500.6837 -52919.7720 309.0287 -11977.1254 415.1455 454554.9186 13.2431 15.4670 SMD 272900 -10.6638 -12.5117 4.81274 0 0 -150.335 PRESSURE: 272900 -12074.6 64.7634 389.664 64.7634 -12435.7 110.314 387.556 116.714 -13290.9 GPRESSURE: 272900 138.476 -47.3446 344.836 50.9319 9.92132 58.1408 226.542 32.373 -1265.4 PRESSAVG: 272900 680.536 -27.5886 127.625 -27.5886 629.883 3.96778 125.135 15.4561 -1250.68 GPRESSAVG: 272900 674.328 -17.6438 128.751 -33.5314 623.941 8.46846 115.947 14.2377 -1251.76 ENERGY: 272900 6332.7023 12263.4561 5024.4068 260.5263 -113216.4954 885.9004 0.7119 0.0000 35284.6718 -53164.1198 309.1423 -88448.7916 -52978.0587 309.0519 -12600.3792 -372.3348 455840.1268 19.9142 15.5022 SMD 273000 -10.3227 -13.1575 4.61808 0 0 -136.88 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 273000 -11512.2 77.9082 -11.9873 77.9082 -11779.2 102.57 -11.2483 106.738 -13191.2 GPRESSURE: 273000 770.611 117.535 -35.4324 288.796 442.202 89.8158 181.56 158.768 -1128.45 PRESSAVG: 273000 674.848 53.9421 196.482 53.9421 557.265 -2.04911 195.148 0.885615 -1211.32 GPRESSAVG: 273000 679.751 41.387 193.585 73.558 563.895 -0.81128 212.991 11.3931 -1220.66 TIMING: 273000 CPU: 6332.49, 0.023226/step Wall: 6332.49, 0.023226/step, 36.9487 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 273000 6485.1778 12088.8665 5029.9944 243.4960 -113345.8418 1148.1617 1.5949 0.0000 35175.6453 -53172.9052 308.1871 -88348.5504 -52993.5080 309.1549 -12160.8781 28.1206 455030.2746 6.9299 7.6606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 273000 WRITING COORDINATES TO DCD FILE AT STEP 273000 WRITING COORDINATES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART VELOCITIES SMD 273100 -11.1705 -12.8654 4.65752 0 0 -139.689 PRESSURE: 273100 -11475.1 -241.476 167.275 -241.476 -11516.8 257.671 164.942 268.049 -13263.1 GPRESSURE: 273100 598.888 -105.678 392.363 -21.5102 495.717 80.4965 237.126 287.419 -1312.76 PRESSAVG: 273100 599.755 44.7204 239.677 44.7204 640.319 151.752 238.302 159.717 -1130.7 GPRESSAVG: 273100 597.21 46.4069 247.322 28.7074 640.952 154.725 226.39 160.35 -1128.66 ENERGY: 273100 6374.4131 12163.7211 5074.3083 250.6974 -113343.4541 1188.7246 0.5282 0.0000 35031.8546 -53259.2068 306.9273 -88291.0614 -53070.4614 308.6245 -12085.0258 -72.7198 454097.9702 36.4578 36.5005 SMD 273200 -11.6971 -12.6361 5.04229 0 0 -166.492 PRESSURE: 273200 -11443.3 -163.542 73.2351 -163.542 -11410.5 222.319 71.7325 228.871 -12768.9 GPRESSURE: 273200 621.593 -103.262 229.161 -37.9011 863.176 38.0188 204.974 298.109 -857.085 PRESSAVG: 273200 535.271 -24.8178 196.82 -24.8178 514.583 137.639 195.319 143.514 -1147.71 GPRESSAVG: 273200 532.297 -25.3961 198.956 -18.7276 514.209 123.721 188.886 148.92 -1147.63 ENERGY: 273200 6314.9223 12255.7383 4969.3791 241.3422 -113228.7970 934.4590 0.1744 0.0000 35241.0168 -53271.7649 308.7599 -88512.7817 -53089.6055 308.5166 -11874.2429 209.2280 453851.3172 -32.6197 -33.7083 SMD 273300 -11.1051 -13.0587 4.9969 0 0 -163.408 PRESSURE: 273300 -11604.1 -120.032 298.207 -120.032 -11777.6 13.7153 293.758 26.8909 -13536.7 GPRESSURE: 273300 712.096 -55.2262 412.064 62.417 384.667 -6.63666 281.335 -236.471 -1433.31 PRESSAVG: 273300 545.782 -65.671 226.053 -65.671 663.201 98.7969 224.249 111.62 -1158.77 GPRESSAVG: 273300 551.887 -62.2351 210.005 -64.308 663.664 108.426 224.728 102.386 -1153.22 ENERGY: 273300 6373.7005 12343.6895 5012.6585 230.6761 -113727.8302 1278.5379 0.6221 0.0000 35192.4985 -53295.4470 308.3348 -88487.9456 -53111.0443 309.1766 -12306.1575 -112.1807 453544.4451 16.7389 20.7776 SMD 273400 -10.7119 -13.2509 4.90977 0 0 -157.423 PRESSURE: 273400 -11863.6 9.41506 110.673 9.41506 -12095.1 -102.483 106.273 -88.1223 -13918.7 GPRESSURE: 273400 257.055 -2.88011 160.669 69.1293 245.436 -143.758 181.825 -98.4738 -1678.98 PRESSAVG: 273400 629.245 -136.827 152.814 -136.827 573.619 -53.2598 147.51 -39.8291 -1186.71 GPRESSAVG: 273400 626.486 -135.974 163.508 -139.913 581.483 -47.6756 157.169 -36.005 -1190.26 ENERGY: 273400 6392.4038 12222.7710 5040.3185 254.4310 -113592.4811 1175.4429 0.8630 0.0000 35115.4896 -53390.7612 307.6601 -88506.2508 -53213.4906 309.6107 -12625.7941 -392.1621 453490.7112 5.3837 5.9021 SMD 273500 -10.8799 -13.3578 4.82755 0 0 -151.781 PRESSURE: 273500 -11197.7 9.72528 752.059 9.72528 -11709.5 -310.591 746.901 -305.811 -13399.6 GPRESSURE: 273500 1106.55 12.8695 640.977 64.5755 693.472 -256.553 570.256 -27.608 -769.678 PRESSAVG: 273500 718.199 -68.7836 311.73 -68.7836 427.981 -64.0004 306.634 -54.1774 -1224.48 GPRESSAVG: 273500 715.881 -64.2984 320.913 -75.1836 417.252 -74.7467 293.689 -42.1362 -1217.55 ENERGY: 273500 6403.5113 12123.1967 4993.0710 231.8249 -113513.5225 1304.0128 0.9387 0.0000 35060.4568 -53396.5102 307.1779 -88456.9670 -53212.0153 308.7905 -12102.2625 343.4465 453672.7299 -26.1009 -28.1387 SMD 273600 -11.3765 -13.5162 5.07789 0 0 -169.243 PRESSURE: 273600 -11760 160.81 548.705 160.81 -12538.8 -276.3 541.843 -277.137 -13664.4 GPRESSURE: 273600 705.466 36.1528 366.085 22.639 -24.5059 -239.5 331.205 -337.593 -1395.57 PRESSAVG: 273600 508.806 -24.0466 326.99 -24.0466 501.219 21.5089 321.078 24.222 -1104.37 GPRESSAVG: 273600 520.117 -33.826 306.821 -26.8063 504.946 34.2222 330.852 8.05912 -1110.44 ENERGY: 273600 6424.7008 12306.1442 5044.5334 257.7226 -113582.8473 1138.1630 1.8560 0.0000 35147.0239 -53262.7034 307.9364 -88409.7273 -53083.7354 308.6783 -12654.4172 -238.2043 454161.3559 -31.4482 -28.4588 SMD 273700 -11.8201 -13.6133 4.9261 0 0 -158.766 PRESSURE: 273700 -11378.1 514.016 325.268 514.016 -11461.9 -240.797 323.968 -240.232 -12762.6 GPRESSURE: 273700 761.166 272.726 210.653 249.565 774.639 -55.1816 75.1159 -210.01 -918.282 PRESSAVG: 273700 654.272 -25.6662 237.23 -25.6662 540.344 -102.79 232.852 -102.913 -1187.52 GPRESSAVG: 273700 643.415 -30.9242 236.014 -17.8624 532.663 -107.333 239.442 -96.7403 -1188.46 ENERGY: 273700 6313.2723 12258.7517 5013.7433 252.1136 -113617.1883 1241.1159 1.1445 0.0000 35260.8327 -53276.2144 308.9335 -88537.0471 -53082.6378 308.8328 -11867.5447 205.8411 454289.8146 2.3652 -4.1262 SMD 273800 -11.6043 -13.6474 4.54533 0 0 -132.38 PRESSURE: 273800 -11792 -157.372 665.162 -157.372 -11716.5 -83.8704 665.111 -74.9784 -13331 GPRESSURE: 273800 658.004 -220.975 415.4 -193 565.835 -58.4727 434.126 -218.608 -1143.22 PRESSAVG: 273800 601.418 32.6494 278.787 32.6494 553.658 -2.64471 278.231 1.52397 -1077.75 GPRESSAVG: 273800 609.816 41.6966 283.903 41.4487 560.841 3.40045 273.745 -0.0468122 -1082.94 ENERGY: 273800 6388.0332 12326.1316 5053.0279 250.5998 -113830.2524 1293.2536 1.7820 0.0000 35299.8614 -53217.5629 309.2754 -88517.4243 -53034.7127 310.3435 -12279.8479 26.8736 453770.6634 25.7753 29.2400 SMD 273900 -11.3952 -13.7857 4.78313 0 0 -148.972 PRESSURE: 273900 -11362.9 129.979 409.655 129.979 -11505.6 -199.794 404.828 -193.157 -13059.8 GPRESSURE: 273900 834.963 85.7271 275.907 216.915 1034.86 -394.445 228.009 -167.199 -969.14 PRESSAVG: 273900 621.658 -78.1669 203.085 -78.1669 543.062 -88.5007 199.659 -80.8515 -1238.68 GPRESSAVG: 273900 619.939 -67.7877 202.542 -96.868 533.626 -91.1134 200.658 -91.2405 -1227.96 ENERGY: 273900 6299.0416 12410.3954 4990.5072 250.4497 -113458.7770 1180.7895 1.6645 0.0000 35090.7950 -53235.1340 307.4437 -88325.9290 -53049.6600 309.2335 -11976.0982 300.2272 453148.3483 -24.6536 -24.7997 SMD 274000 -10.7888 -13.0323 4.72743 0 0 -145.172 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 274000 -11613.8 -102.011 421.724 -102.011 -11889.8 287.937 421.272 290.81 -13704.4 GPRESSURE: 274000 395.135 -7.02208 206.922 -127.089 401.734 101.975 237.203 257.793 -1611.33 PRESSAVG: 274000 632.377 71.5552 135.203 71.5552 518.25 -2.22908 130.53 2.5167 -1132.58 GPRESSAVG: 274000 627.386 54.1681 150.955 81.7516 516.826 -10.0376 116.319 10.2259 -1140.28 TIMING: 274000 CPU: 6355.69, 0.0232047/step Wall: 6355.69, 0.0232047/step, 36.9084 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 274000 6376.3988 12271.7128 4979.8830 231.4924 -113083.7876 816.3162 1.2499 0.0000 35250.1090 -53156.6256 308.8395 -88406.7346 -52967.8852 309.1907 -12402.6783 -271.4865 455558.2369 6.0156 1.3107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 274000 WRITING COORDINATES TO DCD FILE AT STEP 274000 WRITING COORDINATES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART VELOCITIES SMD 274100 -10.517 -12.5966 4.57636 0 0 -134.744 PRESSURE: 274100 -11511 -232.607 451.456 -232.607 -11953.6 172.361 448.806 174.44 -13246.4 GPRESSURE: 274100 677.8 -93.5323 297.124 -112.463 447.855 83.4217 204.218 -110.357 -1356.26 PRESSAVG: 274100 600.717 4.37768 194.677 4.37768 472.503 19.3843 191.358 24.6357 -1070.73 GPRESSAVG: 274100 600.304 6.39329 177.599 8.20384 483.592 21.8407 202.512 23.5023 -1076.28 ENERGY: 274100 6326.8356 12399.7418 4955.3695 251.9427 -113491.2125 1180.4868 1.1808 0.0000 35210.0867 -53165.5685 308.4889 -88375.6552 -52974.5438 308.8380 -12237.0087 -76.8665 454773.3721 0.8298 2.5371 SMD 274200 -10.726 -13.0438 4.84278 0 0 -153.325 PRESSURE: 274200 -11128.2 -100.743 187.383 -100.743 -11234.6 215.552 178.37 219.099 -12787.5 GPRESSURE: 274200 1074.6 26.2323 287.585 -180.304 917.952 243.267 136.981 225.049 -676.567 PRESSAVG: 274200 527.525 -27.7721 211.873 -27.7721 606.925 -3.54381 204.538 -0.957899 -1202.44 GPRESSAVG: 274200 532.151 -21.0812 221.833 -22.3149 599.65 -4.70363 209.742 7.56557 -1198.96 ENERGY: 274200 6365.0802 12238.6684 4970.3691 261.1073 -113028.0568 1063.6638 1.3153 0.0000 35037.0161 -53090.8366 306.9725 -88127.8527 -52904.7746 309.2031 -11716.7664 438.6620 454898.9483 -22.6626 -22.3846 SMD 274300 -11.0996 -13.0362 5.1403 0 0 -174.066 PRESSURE: 274300 -11544.6 -248.882 97.3493 -248.882 -10786.6 30.4426 86.3341 33.7946 -12946.7 GPRESSURE: 274300 880.24 -151.18 256.427 -281.896 1181.88 -133.737 295.809 -86.522 -648.417 PRESSAVG: 274300 568.812 -58.0035 159.905 -58.0035 673.798 -79.6843 150.213 -74.5423 -1283.88 GPRESSAVG: 274300 559.923 -51.7723 159.038 -63.0149 668.71 -67.7771 143.032 -78.2995 -1276.46 ENERGY: 274300 6296.6005 12388.6983 5034.7203 247.7785 -113512.9566 1397.6843 1.6981 0.0000 35154.5521 -52991.2245 308.0023 -88145.7765 -52809.4070 308.3345 -11759.3008 471.2343 454462.2947 -13.7551 -15.9427 SMD 274400 -11.3554 -12.5712 4.66388 0 0 -141.034 PRESSURE: 274400 -12282.2 -341.273 28.0994 -341.273 -11495.7 163.951 20.7673 171.833 -13424.5 GPRESSURE: 274400 10.9771 -84.9734 -4.35693 -210.897 494.69 237.503 -5.19849 255.261 -1426.42 PRESSAVG: 274400 500.786 -72.2978 253.034 -72.2978 697.266 -76.1567 242.905 -67.5314 -1237.39 GPRESSAVG: 274400 506.068 -78.2133 246.39 -80.5648 698.081 -89.5254 247.898 -59.1397 -1238.45 ENERGY: 274400 6443.1940 12332.0868 4972.1177 242.2795 -113180.2300 1006.8280 3.2937 0.0000 35221.6569 -52958.7734 308.5903 -88180.4303 -52778.8704 310.1309 -12400.8206 -306.9185 455417.2413 -13.1128 -11.4347 SMD 274500 -11.2011 -12.749 4.69514 0 0 -143.275 PRESSURE: 274500 -11768.7 25.9014 -22.2836 25.9014 -11004.4 -119.54 -32.7488 -99.7698 -13638.6 GPRESSURE: 274500 588.187 34.7847 22.9843 87.5101 753.045 57.06 -213.525 -181.44 -1599.03 PRESSAVG: 274500 543.018 -90.1279 171.914 -90.1279 773.05 -6.32743 161.234 6.85004 -1263.08 GPRESSAVG: 274500 541.453 -96.6484 172.324 -86.227 775.189 4.40245 154.776 -16.3418 -1261.83 ENERGY: 274500 6340.7212 12356.2946 5025.4431 260.1121 -113169.1975 1206.9038 3.7698 0.0000 35051.4662 -52924.4867 307.0991 -87975.9529 -52756.1651 309.6281 -12137.2332 -85.9320 455304.8389 17.6642 18.2713 SMD 274600 -11.1144 -13.0597 5.03215 0 0 -166.76 PRESSURE: 274600 -11736.8 12.4478 -161.04 12.4478 -11934.2 -83.6452 -174.342 -72.3544 -13663.2 GPRESSURE: 274600 684.045 104.595 -92.9011 131.264 167.968 -25.9653 -101.035 -101.845 -1561.1 PRESSAVG: 274600 672.517 -10.8363 38.7219 -10.8363 632.489 -67.1962 27.0155 -50.5127 -1340.84 GPRESSAVG: 274600 674.267 0.906693 45.0238 -18.2187 637.878 -75.0388 33.29 -41.6938 -1347.64 ENERGY: 274600 6354.7531 12393.4491 5020.1469 247.2416 -113610.1791 1321.2392 3.4737 0.0000 35326.4656 -52943.4100 309.5085 -88269.8756 -52752.6240 309.9659 -12444.7332 -236.3619 456297.3584 -11.9444 -11.8305 SMD 274700 -11.2125 -13.0964 4.84587 0 0 -153.887 PRESSURE: 274700 -11900.2 -117.466 436.769 -117.466 -10990 -191.815 425.089 -183.988 -13457.9 GPRESSURE: 274700 538.192 4.16076 326.464 78.093 801.706 -273.991 82.9746 -229.077 -1139.76 PRESSAVG: 274700 587.119 -69.6558 76.2709 -69.6558 630.191 -99.029 62.8743 -93.134 -1210.88 GPRESSAVG: 274700 589.492 -68.3717 71.7915 -71.811 621.924 -103.702 61.7289 -85.4382 -1203.61 ENERGY: 274700 6347.6716 12309.4807 5030.4746 241.4297 -113789.4213 1460.1899 2.8739 0.0000 35342.2899 -53055.0109 309.6472 -88397.3008 -52866.5375 310.0145 -12116.0536 66.7110 454716.8052 2.1440 2.6029 SMD 274800 -11.0989 -12.9231 4.79816 0 0 -150.642 PRESSURE: 274800 -11227.3 22.693 280.446 22.693 -11631.6 -90.0107 278.261 -87.6538 -13287 GPRESSURE: 274800 908.019 -132.336 237.681 27.3473 561.013 -176.085 151.716 -219.011 -1032.14 PRESSAVG: 274800 552.626 -43.9319 154.726 -43.9319 658.134 -79.6461 147.759 -75.4318 -1196.38 GPRESSAVG: 274800 546.738 -52.7711 150.207 -54.1119 659.012 -74.4143 145.954 -84.8938 -1197.54 ENERGY: 274800 6283.8715 12236.9340 5061.0964 249.5810 -113580.8936 1317.5445 1.4417 0.0000 35322.5407 -53107.8838 309.4741 -88430.4245 -52914.4957 310.0096 -12048.6680 145.6318 455368.8602 4.7941 2.7357 SMD 274900 -10.89 -12.5743 4.79976 0 0 -150.823 PRESSURE: 274900 -11552.1 111.639 421.132 111.639 -11553.4 -160.689 417.078 -149.729 -13270.1 GPRESSURE: 274900 841.307 26.4994 300.597 -33.1635 797.777 -230.533 351.349 80.2219 -962.851 PRESSAVG: 274900 583.7 8.1432 98.873 8.1432 714.213 -49.1639 99.8957 -44.2792 -1362.88 GPRESSAVG: 274900 587.989 5.34312 106.122 17.7475 718.478 -47.5964 99.9314 -35.1085 -1355.45 ENERGY: 274900 6254.4102 12186.5937 5074.0160 244.1173 -113470.5166 1326.0785 1.4956 0.0000 35424.8747 -52958.9307 310.3707 -88383.8054 -52770.6001 309.6143 -12125.2114 225.4108 455374.1053 -21.6553 -16.3289 SMD 275000 -10.8066 -12.3309 4.94516 0 0 -160.994 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 275000 -11323.7 71.6263 418.272 71.6263 -11363.6 -71.5257 404.498 -65.0958 -13658.1 GPRESSURE: 275000 894.071 -80.7997 152.042 -75.9936 871.254 -42.0039 109.773 55.9144 -1162.4 PRESSAVG: 275000 662.901 -23.0773 179.767 -23.0773 625.146 -21.9696 172.718 -15.7554 -1205.8 GPRESSAVG: 275000 654.436 -23.2883 172.98 -8.05751 626.036 -28.5009 165.777 -19.1557 -1211.34 TIMING: 275000 CPU: 6379.02, 0.0233239/step Wall: 6379.02, 0.0233239/step, 37.0914 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 275000 6283.4538 12214.7663 5035.1828 235.2685 -113232.8504 1258.3214 1.9279 0.0000 35196.2443 -53007.6855 308.3676 -88203.9298 -52818.9711 309.4301 -12115.1357 200.9746 455377.4962 27.4172 23.0456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING COORDINATES TO DCD FILE AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES SMD 275100 -10.9081 -12.4112 4.92556 0 0 -159.702 PRESSURE: 275100 -12249 22.7992 140.043 22.7992 -12136.3 193.383 127.491 196.16 -13771.1 GPRESSURE: 275100 43.1976 -0.435897 -79.3873 16.1771 -116.408 241.253 52.9972 30.5064 -1456.41 PRESSAVG: 275100 605.752 10.9081 163.216 10.9081 541.843 -36.6162 151.237 -30.6406 -1182.12 GPRESSAVG: 275100 604.04 19.2493 169.576 -2.07815 534.74 -27.4528 145.078 -34.2958 -1182 ENERGY: 275100 6298.5894 12430.8930 5040.6132 233.2710 -113247.8294 941.3430 0.9309 0.0000 35307.9404 -52994.2486 309.3462 -88302.1890 -52810.2642 309.5949 -12718.7998 -509.8730 456022.7099 -11.5078 -14.4054 SMD 275200 -10.711 -12.1663 4.77193 0 0 -149.097 PRESSURE: 275200 -11511.2 -45.5071 374.752 -45.5071 -11529 -87.7943 360.992 -93.0492 -13239.9 GPRESSURE: 275200 690.259 -129.004 147.73 -8.33261 568.643 -91.4496 218.973 -244.726 -942.955 PRESSAVG: 275200 599.611 -55.5316 167.156 -55.5316 633.943 -145.149 154.754 -145.974 -1207.35 GPRESSAVG: 275200 608.064 -60.1573 167.385 -51.8831 640.248 -151.4 167.521 -146.719 -1214.82 ENERGY: 275200 6341.5394 12432.1984 5037.7351 244.1639 -113121.2408 1008.8054 1.3507 0.0000 35062.1528 -52993.2951 307.1928 -88055.4479 -52808.8023 309.6290 -12093.3433 105.3155 455424.8114 8.7355 11.1655 SMD 275300 -10.6562 -12.0315 4.8759 0 0 -156.39 PRESSURE: 275300 -12222.5 -164.321 362.076 -164.321 -11416.6 -119.286 347.329 -111.967 -13429.8 GPRESSURE: 275300 386.769 -173.381 230.397 -170.885 843.013 -229.995 307.629 -137.368 -1088.63 PRESSAVG: 275300 515.24 -81.8607 153.862 -81.8607 669.781 -90.4285 143.026 -90.0463 -1159.3 GPRESSAVG: 275300 508.941 -82.6794 158.115 -81.7154 670.324 -90.7792 140.269 -85.6792 -1157.12 ENERGY: 275300 6361.8870 12207.4255 5033.3991 240.3568 -113320.1874 1143.0464 1.0362 0.0000 35326.5496 -53006.4867 309.5093 -88333.0364 -52822.5416 309.0815 -12356.2942 47.0512 455515.3836 8.5734 7.3815 SMD 275400 -11.0121 -12.2815 4.73128 0 0 -146.412 PRESSURE: 275400 -11679.4 100.835 104.4 100.835 -11676.3 -129.989 89.5748 -111.298 -13686.9 GPRESSURE: 275400 450.46 85.0766 73.1507 10.1707 481.314 -249.31 119.084 -170.361 -1371.26 PRESSAVG: 275400 631.764 -111.306 52.3037 -111.306 640.894 -157.951 36.5311 -142.321 -1248.3 GPRESSAVG: 275400 637.962 -114.524 46.3464 -115.015 634.241 -158.192 40.341 -137.324 -1246.43 ENERGY: 275400 6430.8677 12241.2897 5052.5738 242.4582 -113262.8544 1244.6774 1.5082 0.0000 35043.0217 -53006.4578 307.0252 -88049.4794 -52828.0915 309.6512 -12347.5379 -146.4951 455328.9530 8.1205 8.5906 SMD 275500 -11.2565 -12.7611 4.62782 0 0 -139.293 PRESSURE: 275500 -10924.4 39.3236 -106.344 39.3236 -12056.5 -60.0111 -116.602 -50.7676 -13469.5 GPRESSURE: 275500 969.305 -149.63 -50.2271 -105.647 618.523 51.1071 -204.397 88.4226 -1272.31 PRESSAVG: 275500 610.895 -50.0309 163.564 -50.0309 683.324 -48.5072 151.698 -34.5496 -1372.47 GPRESSAVG: 275500 606.641 -42.826 178.136 -54.3356 688.606 -50.3221 147.7 -32.0039 -1370.94 ENERGY: 275500 6286.3068 12212.6980 4968.2116 231.5066 -113348.7127 1286.6023 1.8589 0.0000 35294.2406 -53067.2879 309.2262 -88361.5285 -52878.6275 308.1943 -12150.1303 105.1713 455300.8659 -26.0839 -25.2305 SMD 275600 -10.7098 -12.8813 4.52919 0 0 -132.509 PRESSURE: 275600 -11767.5 483.465 370.213 483.465 -11877.4 193.164 365.572 190.406 -12924.4 GPRESSURE: 275600 487.22 223.195 353.04 168.088 409.962 237.218 233.333 47.3017 -692.005 PRESSAVG: 275600 646.964 -13.1715 220.6 -13.1715 576.188 -7.32642 211.763 -4.24739 -1155.13 GPRESSAVG: 275600 648.937 -13.136 212.482 -20.0005 571.681 1.58022 206.079 -7.74521 -1152.97 ENERGY: 275600 6369.8608 12335.4133 5030.5734 244.6041 -113311.7401 1156.2978 0.9106 0.0000 35254.5618 -52919.5183 308.8785 -88174.0801 -52737.3117 309.7215 -12189.7717 68.3924 454853.5576 22.6756 22.5474 SMD 275700 -10.5315 -12.868 4.79278 0 0 -150.893 PRESSURE: 275700 -11774.3 212.385 73.708 212.385 -11614.4 -178.98 71.3405 -179.134 -13073 GPRESSURE: 275700 699.412 119.597 248.592 -7.56101 592.49 138.956 215.202 10.2107 -915.764 PRESSAVG: 275700 536.884 -56.1795 147.504 -56.1795 503.401 39.9088 144.497 37.8466 -1167.56 GPRESSAVG: 275700 542.107 -61.5372 141.933 -45.9537 500 38.5198 153.326 36.8903 -1171.97 ENERGY: 275700 6290.5686 12212.7574 5098.8702 242.6287 -113073.3919 1136.9332 0.6715 0.0000 35186.9299 -52904.0325 308.2860 -88090.9624 -52722.1183 309.3338 -12153.9300 125.3794 454970.9588 -42.4260 -43.2865 SMD 275800 -10.373 -12.5679 4.85138 0 0 -155.034 PRESSURE: 275800 -11828.7 -102.019 79.1572 -102.019 -11680.6 30.083 70.4881 34.5779 -13529 GPRESSURE: 275800 259.662 -74.6812 233.631 -40.9317 91.9688 -14.9393 185.452 126.547 -1431.94 PRESSAVG: 275800 580.765 -94.2501 5.87279 -94.2501 642.225 -1.68775 -1.99438 2.06047 -1116.76 GPRESSAVG: 275800 578.797 -90.3419 14.583 -91.0197 650.808 1.32749 -10.8503 -3.58303 -1115.2 ENERGY: 275800 6381.0308 12467.7913 5066.5878 256.5755 -112724.7176 751.8241 1.8502 0.0000 34890.0017 -52909.0563 305.6845 -87799.0580 -52731.2178 308.9000 -12346.0974 -360.1026 456683.7461 35.4110 38.1340 SMD 275900 -10.1713 -12.116 4.8432 0 0 -154.535 PRESSURE: 275900 -11637.4 -115.468 2.1228 -115.468 -11781.7 211.465 -19.6623 216.625 -13697 GPRESSURE: 275900 599.264 -72.96 166.965 -178.962 409.627 98.4374 -30.994 64.0122 -1451.57 PRESSAVG: 275900 634.448 -96.4947 97.1202 -96.4947 544.989 59.6003 82.2426 62.0116 -1258.11 GPRESSAVG: 275900 640.205 -90.5197 87.2674 -103.754 547.198 63.4217 94.9798 61.3599 -1256.88 ENERGY: 275900 6285.1928 12215.5493 5070.3143 222.0668 -113228.2582 1303.6552 3.0172 0.0000 35162.0289 -52966.4338 308.0678 -88128.4627 -52773.3529 308.2918 -12372.0334 -147.5595 456374.7819 -26.2235 -23.1598 SMD 276000 -10.3974 -12.3215 4.90293 0 0 -158.755 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 276000 -11717.2 -403.48 278.122 -403.48 -11987.6 -88.1927 265.637 -74.5903 -13791.3 GPRESSURE: 276000 619.826 -201.222 201.13 -333.84 183.225 122.303 332.696 -134.388 -1422.1 PRESSAVG: 276000 758.252 -140.285 -13.0303 -140.285 476.582 6.04841 -31.0754 17.5186 -1195.66 GPRESSAVG: 276000 751.383 -150.08 -8.86581 -129.807 474.196 -6.60549 -27.2132 32.7823 -1201.68 TIMING: 276000 CPU: 6402.27, 0.023254/step Wall: 6402.27, 0.023254/step, 36.9739 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 276000 6391.2935 12309.5717 5046.9088 244.7914 -113003.9414 953.5364 1.7342 0.0000 35037.3771 -53018.7283 306.9757 -88056.1054 -52841.8457 308.4353 -12498.6856 -206.3505 456033.5659 13.0574 7.9652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 276000 WRITING COORDINATES TO DCD FILE AT STEP 276000 WRITING COORDINATES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART VELOCITIES SMD 276100 -10.487 -12.4769 4.85666 0 0 -155.609 PRESSURE: 276100 -11262.5 -415.321 -167.863 -415.321 -11998.4 51.4648 -184.617 65.0704 -12800.1 GPRESSURE: 276100 1089.59 -148.294 -22.416 -123.152 560.093 144.23 6.54703 122.383 -684.31 PRESSAVG: 276100 731.077 -141.285 56.8013 -141.285 446.953 -43.4005 43.7549 -29.4439 -1109.8 GPRESSAVG: 276100 723.111 -141.322 53.9011 -148.403 452.796 -34.1076 35.6151 -32.5044 -1107.15 ENERGY: 276100 6385.8440 12231.1473 5023.0000 252.5905 -113314.7751 1303.4940 2.5899 0.0000 35127.4238 -52988.6856 307.7646 -88116.1094 -52807.5025 309.0907 -12020.3390 321.7899 454690.7289 22.7435 22.9201 SMD 276200 -10.7993 -12.4165 4.64187 0 0 -140.755 PRESSURE: 276200 -11429.9 -269.241 107.142 -269.241 -12016.9 209.87 94.2442 218.593 -13192.3 GPRESSURE: 276200 751.644 -24.1234 131.429 -260.052 330.477 157.72 -1.97072 -3.77674 -1134.06 PRESSAVG: 276200 752.836 -137.815 55.7237 -137.815 356.839 49.2992 41.9517 58.6971 -1108.32 GPRESSAVG: 276200 759.775 -144.08 50.5128 -127.883 351.08 41.5592 38.4682 50.5194 -1113.12 ENERGY: 276200 6419.6015 12298.5540 5111.6589 255.2577 -113077.3691 938.3834 2.2941 0.0000 35090.3455 -52961.2739 307.4398 -88051.6194 -52773.6288 308.9983 -12213.0091 -17.3143 455970.7315 0.4519 -0.7549 LDB: ============= START OF LOAD BALANCING ============== 6451.34 LDB: ============== END OF LOAD BALANCING =============== 6451.34 SMD 276300 -10.9764 -12.5273 4.80643 0 0 -152.259 PRESSURE: 276300 -11138.4 -180.475 106.775 -180.475 -11968.9 -149.947 95.8598 -144.12 -12626.9 GPRESSURE: 276300 693.228 -235.103 135.381 -164.051 739.691 10.0499 -46.1356 59.8492 -467.896 PRESSAVG: 276300 643.166 -149.74 -8.94911 -149.74 469.745 -45.7381 -22.5318 -38.2803 -1062.25 GPRESSAVG: 276300 633.64 -146.422 -11.8894 -160.884 472.907 -43.1494 -17.0061 -28.96 -1053.26 ENERGY: 276300 6374.0404 12344.5998 4974.0940 241.1148 -113309.5619 1308.9675 1.3878 0.0000 35202.5161 -52862.8415 308.4226 -88065.3576 -52681.0328 310.0635 -11911.3873 321.6745 455886.7505 16.8883 17.7630 LDB: ============= START OF LOAD BALANCING ============== 6453.67 LDB: TIME 6453.67 LOAD: AVG 1.53723 MAX 1.58835 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25649 LDB: TIME 6453.67 LOAD: AVG 1.53723 MAX 1.58835 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25649 LDB: ============== END OF LOAD BALANCING =============== 6453.67 SMD 276400 -10.7713 -12.5231 4.91266 0 0 -159.708 PRESSURE: 276400 -11015.7 -426.173 306.32 -426.173 -12031.3 -197.985 291.672 -183.203 -12718 GPRESSURE: 276400 884.965 -280.524 110.181 -469.668 298.484 57.9112 229.605 -129.437 -773.478 PRESSAVG: 276400 484.101 -187.896 77.7633 -187.896 478.769 -57.4817 68.2012 -48.9005 -1025.08 GPRESSAVG: 276400 489.975 -182.77 83.4841 -186.762 481.486 -62.7146 59.3661 -56.3419 -1027.17 ENERGY: 276400 6399.5765 12250.1954 5044.5203 251.2896 -113130.7655 1235.2000 1.7755 0.0000 35127.2811 -52820.9271 307.7634 -87948.2082 -52644.8482 310.0452 -11921.6666 136.6570 455482.3145 -20.7362 -18.5711 SMD 276500 -10.7979 -12.2762 5.02142 0 0 -167.335 PRESSURE: 276500 -11537.7 -287.411 294.974 -287.411 -11676.5 -70.7336 280.36 -66.5913 -13239.2 GPRESSURE: 276500 409.13 -65.3929 209.286 52.6788 534.969 -72.8351 297.465 -164.541 -1242.25 PRESSAVG: 276500 585.534 -224.984 123.391 -224.984 590.215 52.1436 109.414 65.8524 -1087.22 GPRESSAVG: 276500 581.804 -221.418 117.977 -227.356 593.753 57.2494 111.862 59.7918 -1091.5 ENERGY: 276500 6301.4640 12274.8976 5039.4205 246.3769 -113189.1563 977.0210 1.4891 0.0000 35413.9522 -52934.5350 310.2750 -88348.4873 -52746.3203 309.9409 -12151.1083 -99.3818 456146.1096 29.5089 28.0179 SMD 276600 -10.9074 -11.8762 5.04686 0 0 -169.172 PRESSURE: 276600 -12126.9 -280.715 232.264 -280.715 -11891.9 -139.823 213.836 -138.485 -13058 GPRESSURE: 276600 209.786 -166.684 175.996 -225.35 516.678 90.327 182.483 104.444 -1045.04 PRESSAVG: 276600 431.557 -125.115 137.105 -125.115 543.641 -76.0587 121.25 -70.9688 -935.606 GPRESSAVG: 276600 447.431 -125.449 150.074 -117.607 531.627 -76.1257 125.242 -66.9926 -933.532 ENERGY: 276600 6381.3880 12159.0899 5060.3077 254.3847 -113120.5345 1047.2281 2.8170 0.0000 35228.0189 -52987.3000 308.6460 -88215.3190 -52801.9749 308.8356 -12358.9173 -106.1920 457022.7939 13.1973 15.1753 SMD 276700 -10.7254 -12.078 4.96255 0 0 -163.384 PRESSURE: 276700 -11893.8 -4.18092 -190.865 -4.18092 -11562.8 202.574 -211.533 206.999 -13085.8 GPRESSURE: 276700 377.271 147.749 -0.249632 103.191 553.143 229.951 -189.209 116.337 -766.791 PRESSAVG: 276700 532.958 -139.902 24.07 -139.902 497.068 -13.973 3.64162 -11.3153 -1047.53 GPRESSAVG: 276700 532.93 -149.345 26.3636 -133.091 499.495 -11.4771 1.95837 3.14645 -1049.63 ENERGY: 276700 6425.6995 12132.2937 5059.5592 243.2794 -113236.0489 1326.8520 2.5807 0.0000 35074.3794 -52971.4049 307.2999 -88045.7843 -52790.3300 308.9978 -12180.8058 54.5410 456156.7941 -5.8355 -5.7352 SMD 276800 -10.0905 -12.2706 4.72699 0 0 -147.086 PRESSURE: 276800 -11505.1 -40.8121 24.0894 -40.8121 -11429.8 318.838 5.65528 325.87 -12848.7 GPRESSURE: 276800 779.725 -45.0807 118.655 -80.759 697.304 148.277 24.9262 168.918 -608.162 PRESSAVG: 276800 441.372 -125.558 89.0646 -125.558 512.045 -25.099 72.6838 -20.6044 -993.376 GPRESSAVG: 276800 434.631 -128.267 83.5657 -135.009 510.826 -23.9736 70.1746 -30.658 -992.486 ENERGY: 276800 6343.6691 12088.0733 5085.9676 239.4231 -112918.6943 1009.4641 1.6691 0.0000 35072.1514 -53078.2767 307.2804 -88150.4281 -52900.1322 308.3204 -11927.8733 289.6222 456031.3523 -13.3197 -15.6764 SMD 276900 -10.1177 -12.1918 4.5772 0 0 -136.748 PRESSURE: 276900 -12624.3 -554.375 213.278 -554.375 -11935.8 269.04 207.454 270.254 -13949.2 GPRESSURE: 276900 16.8751 -234.341 202.685 -99.4589 444.339 129.434 219.321 273.901 -1608.75 PRESSAVG: 276900 467.937 -173.857 162.631 -173.857 609.774 100.2 150.909 106.065 -1140.17 GPRESSAVG: 276900 456.247 -165.236 167.714 -173.263 614.278 92.0734 144.422 98.2626 -1135.96 ENERGY: 276900 6374.8129 12167.3659 5012.7114 255.0230 -113160.3590 1126.3658 0.7613 0.0000 35149.0987 -53074.2200 307.9545 -88223.3187 -52882.1148 307.8354 -12836.4220 -382.5125 455943.5791 -20.8201 -21.8112 SMD 277000 -10.8423 -12.6809 4.80139 0 0 -152.395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 277000 -11849.4 -129.689 381.544 -129.689 -11250.3 56.508 383.272 54.3391 -13276 GPRESSURE: 277000 817.501 -48.3304 249.108 -51.6058 815.542 -27.2192 306.283 10.8712 -1112.12 PRESSAVG: 277000 513.335 -154.338 164.478 -154.338 667.889 2.62796 161.766 1.03204 -1137.73 GPRESSAVG: 277000 524.292 -150.691 153.502 -159.642 664.499 8.45882 173.216 7.81346 -1140.02 TIMING: 277000 CPU: 6425.56, 0.0232857/step Wall: 6425.56, 0.0232857/step, 37.0178 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 277000 6343.3802 12170.7461 5086.5448 266.0152 -113467.1440 1280.8326 0.5334 0.0000 35270.0905 -53049.0012 309.0146 -88319.0917 -52858.8779 309.0074 -12125.2159 173.6408 456748.4651 14.4967 16.2568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 277000 WRITING COORDINATES TO DCD FILE AT STEP 277000 WRITING COORDINATES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART VELOCITIES SMD 277100 -11.0343 -12.9902 5.42617 0 0 -195.873 PRESSURE: 277100 -11890.5 151.602 -82.0758 151.602 -11656.9 132.907 -80.5283 132.643 -13010.6 GPRESSURE: 277100 384.024 24.5152 -150.84 -242.719 186.253 27.7769 184.14 155.331 -1230.91 PRESSAVG: 277100 425.758 -136.145 191.118 -136.145 676.572 27.7552 193.325 30.5643 -1187.64 GPRESSAVG: 277100 432.372 -140.492 201.427 -135.328 667.36 28.1551 173.371 31.5681 -1192.4 ENERGY: 277100 6503.5304 12125.7763 4997.3723 226.7688 -113203.2844 1183.0681 0.7436 0.0000 35122.6074 -53043.4178 307.7224 -88166.0251 -52869.8978 309.2794 -12185.9841 -220.2118 456501.2353 -28.4352 -30.8896 SMD 277200 -10.7756 -12.7458 4.88232 0 0 -158.156 PRESSURE: 277200 -12422.2 -414.014 201.91 -414.014 -11600.5 130.206 196.661 131.796 -13601.1 GPRESSURE: 277200 59.7279 -421.486 171.029 -434.824 373.192 -139.887 277.025 31.9417 -1444.64 PRESSAVG: 277200 446.566 -131.604 108.867 -131.604 578.811 6.15814 105.776 4.85427 -1019.92 GPRESSAVG: 277200 439.394 -126.63 103.455 -126.094 590.064 2.09154 115.057 -3.95189 -1019.82 ENERGY: 277200 6369.0834 12153.9439 5047.4268 262.4849 -113254.1047 1008.4418 0.3657 0.0000 35279.0349 -53133.3232 309.0930 -88412.3581 -52949.1518 308.4086 -12541.2880 -337.2414 456265.3380 1.8178 3.2131 SMD 277300 -10.8318 -12.6032 4.71523 0 0 -146.617 PRESSURE: 277300 -11458 -266.293 199.601 -266.293 -11044.3 -76.8972 193.085 -73.7675 -13064.9 GPRESSURE: 277300 513.44 -255.48 374.931 -122.868 745.263 -181.774 275.045 -196.417 -922.687 PRESSAVG: 277300 478.033 -230.633 183.742 -230.633 692.68 -133.841 177.369 -131.62 -1085.82 GPRESSAVG: 277300 468.051 -232.672 184.201 -230.146 698.152 -135.699 182.665 -118.818 -1079.48 ENERGY: 277300 6307.5889 12167.9207 5064.2531 260.8653 -113448.2030 1193.0355 0.7006 0.0000 35394.4271 -53059.4117 310.1040 -88453.8388 -52875.8564 309.2422 -11855.7380 112.0055 455015.6966 28.2989 28.9059 SMD 277400 -10.9511 -12.6054 4.4464 0 0 -128.008 PRESSURE: 277400 -11477.4 -247.023 565.783 -247.023 -11186.7 292.702 555.431 309.12 -13473.4 GPRESSURE: 277400 707.993 -208.862 340.664 -77.0876 750.353 133.24 662.612 57.4157 -1257.39 PRESSAVG: 277400 538.408 -183.805 82.9395 -183.805 629.289 37.6026 72.784 49.6958 -1146.92 GPRESSAVG: 277400 547.065 -184.043 88.66 -177.454 615.579 51.1732 68.8082 38.515 -1149.75 ENERGY: 277400 6355.0057 12180.1978 5103.8203 235.1051 -113615.6100 1353.2999 2.2162 0.0000 35278.8432 -53107.1216 309.0913 -88385.9648 -52921.9042 309.5373 -12045.8380 66.9836 455925.7882 6.9260 4.2982 SMD 277500 -10.7331 -13.1261 4.47393 0 0 -129.991 PRESSURE: 277500 -11325.2 111.781 216.5 111.781 -11716.8 355.407 218.292 357.282 -12713.5 GPRESSURE: 277500 577.539 105.347 139.569 -13.4566 602.655 113.812 186.331 353.26 -738.606 PRESSAVG: 277500 504.716 -59.7484 232.051 -59.7484 470.164 114.403 228.181 119.905 -1018.79 GPRESSAVG: 277500 505.615 -65.4965 225.166 -61.7495 481.644 108.907 225.668 127.422 -1017.74 ENERGY: 277500 6398.4172 12217.5746 5049.1636 257.2283 -113487.7592 1294.6303 1.4595 0.0000 35124.6719 -53144.6137 307.7405 -88269.2856 -52963.2013 308.8690 -11918.5146 147.1959 456996.1525 -14.6368 -10.1618 SMD 277600 -10.7351 -12.5895 4.35521 0 0 -121.811 PRESSURE: 277600 -12116 -186.375 -166.379 -186.375 -11809.1 -59.9736 -163.167 -64.4731 -13268.1 GPRESSURE: 277600 33.4299 -110.576 -15.4519 -7.49298 468.519 45.3742 0.261403 -48.922 -1236.07 PRESSAVG: 277600 594.061 -119.338 193.873 -119.338 642.301 13.5217 193.448 9.23326 -1089.48 GPRESSAVG: 277600 598.272 -115.186 198.711 -125.78 642.81 10.9147 203.388 7.22536 -1088.66 ENERGY: 277600 6406.9391 12254.3760 5053.2305 233.5015 -113159.1291 1066.2942 0.7922 0.0000 35005.4450 -53138.5506 306.6959 -88143.9956 -52954.3610 307.5370 -12397.7449 -244.7063 457742.7723 48.9605 50.8071 SMD 277700 -10.7648 -12.4218 4.63773 0 0 -141.51 PRESSURE: 277700 -12029 -385.337 -17.652 -385.337 -11371.8 371.207 -20.057 374.603 -13375.1 GPRESSURE: 277700 463.176 -72.1727 142.752 -242.476 997.303 326.925 28.6027 187.13 -974.184 PRESSAVG: 277700 528.941 -29.0489 65.7106 -29.0489 579.588 107.19 66.3349 108.417 -1128.01 GPRESSAVG: 277700 523.765 -25.7202 73.3322 -28.8813 578.343 110.246 55.699 111.425 -1129.43 ENERGY: 277700 6345.3919 12200.2423 5006.0019 254.0183 -113321.4118 1441.8653 1.1659 0.0000 35013.5074 -53059.2189 306.7666 -88072.7263 -52875.8804 307.6041 -12258.6141 162.0984 457372.7197 -6.4931 -9.1077 SMD 277800 -10.8607 -13.1364 4.92499 0 0 -161.538 PRESSURE: 277800 -11959.7 -228.901 172.313 -228.901 -11859.8 135.887 166.841 148.099 -13816.9 GPRESSURE: 277800 456.239 -152.432 147.406 -205.554 458.66 54.794 204.955 138.056 -1443.85 PRESSAVG: 277800 490.518 -99.9334 160.088 -99.9334 582.457 27.3058 155.995 35.5169 -1103.1 GPRESSAVG: 277800 492.215 -99.202 147.992 -101.002 583.029 22.749 162.76 31.4307 -1096.54 ENERGY: 277800 6428.0812 12210.5052 4995.0735 235.7255 -113494.5863 1304.2962 1.3084 0.0000 35231.3403 -53088.2559 308.6751 -88319.5962 -52904.8011 309.3993 -12545.4525 -176.3159 457091.5329 -10.0421 -7.0976 SMD 277900 -10.9552 -13.3093 5.36108 0 0 -191.907 PRESSURE: 277900 -11712.1 56.5628 -5.74372 56.5628 -11764 175.121 -20.7181 194.056 -13136.8 GPRESSURE: 277900 841.362 -1.24565 -19.706 -12.7829 617.29 142.035 83.9965 133.38 -638.774 PRESSAVG: 277900 566.037 0.298316 97.9387 0.298316 654.583 19.0113 89.8589 32.9628 -1174.77 GPRESSAVG: 277900 565.221 6.50871 107.615 -2.31191 650.798 21.2777 80.521 36.8056 -1182.92 ENERGY: 277900 6420.1924 12300.9681 4974.9035 239.0944 -113353.9346 1272.9279 2.2019 0.0000 35051.9139 -53091.7326 307.1031 -88143.6465 -52913.6840 308.9950 -12204.2793 273.2929 455557.8034 15.2849 11.0347 SMD 278000 -11.2846 -13.2788 4.56147 0 0 -136.42 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 278000 -11962 -166.399 82.9245 -166.399 -10945.7 57.1714 64.5885 78.3429 -13325.8 GPRESSURE: 278000 805.317 -22.0713 45.4988 -245.181 869.824 -45.0062 70.742 -201.079 -1103.61 PRESSAVG: 278000 611.71 -21.6742 -20.0586 -21.6742 498.534 59.8308 -34.2997 81.2419 -1221.57 GPRESSAVG: 278000 598.76 -34.9574 -25.467 -22.5271 494.306 64.5505 -26.3959 65.4234 -1220.21 TIMING: 278000 CPU: 6448.77, 0.0232163/step Wall: 6448.77, 0.0232163/step, 36.901 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 278000 6345.1268 12315.0971 5066.5982 255.6564 -113073.5809 902.1713 3.2726 0.0000 35105.0313 -53080.6271 307.5685 -88185.6584 -52896.8493 308.6098 -12077.8378 190.5087 456297.9488 -37.1095 -42.3823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 278000 WRITING COORDINATES TO DCD FILE AT STEP 278000 WRITING COORDINATES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART VELOCITIES SMD 278100 -11.2162 -12.7773 4.22696 0 0 -113.248 PRESSURE: 278100 -11561.3 217.837 190.145 217.837 -11283 -37.9997 166.645 -22.8892 -13198.6 GPRESSURE: 278100 727.946 381.56 106.933 154.003 449.886 -121.812 6.58802 97.6225 -1311.28 PRESSAVG: 278100 670.279 6.85852 125.335 6.85852 523.126 -148.542 103.563 -127.291 -1155.48 GPRESSAVG: 278100 678.651 17.609 121.527 6.305 513.997 -160.128 113.268 -112.916 -1155.56 ENERGY: 278100 6402.0135 12232.8521 5045.7243 246.3506 -113421.2611 1338.1580 3.9394 0.0000 35072.7725 -53079.4507 307.2858 -88152.2232 -52897.6316 308.3648 -12014.2896 -44.4813 455719.8972 12.6403 12.3615 SMD 278200 -10.9238 -12.1439 4.87481 0 0 -158.329 PRESSURE: 278200 -11258.9 -96.8654 72.6822 -96.8654 -11622.9 -114.903 38.6492 -102.836 -12318.2 GPRESSURE: 278200 514.055 -156.899 -95.8044 -50.2168 394.161 -323.11 -40.1165 -142.087 -658.686 PRESSAVG: 278200 713.612 -66.2362 142.023 -66.2362 491.388 23.9465 114.388 37.0401 -1171.35 GPRESSAVG: 278200 712.138 -68.0449 143.48 -59.9878 504.702 24.7274 94.957 30.765 -1170.41 ENERGY: 278200 6345.5500 12101.6649 5060.4739 255.2752 -113340.3457 1191.0820 7.3157 0.0000 35363.1599 -53015.8242 309.8300 -88378.9841 -52824.4387 309.0340 -11733.3107 83.1766 456465.5686 11.2161 15.4758 SMD 278300 -11.0338 -12.4017 4.44439 0 0 -128.493 PRESSURE: 278300 -11621.5 296.442 161.918 296.442 -11709.4 -41.8269 130.968 -35.3631 -13291.7 GPRESSURE: 278300 379.949 273.243 -66.9702 193.385 237.304 -331.539 110.644 -246.544 -1225.07 PRESSAVG: 278300 592.596 -8.37382 170.889 -8.37382 465.916 -13.889 138.521 -3.37216 -1058.21 GPRESSAVG: 278300 595.207 -15.2937 164.417 -12.1568 471.607 -14.1941 147.307 1.82165 -1050.51 ENERGY: 278300 6438.3410 12124.4786 5064.7104 241.5570 -113204.6022 1157.7005 4.2732 0.0000 35252.3451 -52921.1962 308.8591 -88173.5414 -52735.5020 309.5858 -12207.5496 -202.6062 457540.4083 0.1015 5.4332 SMD 278400 -11.3028 -13.2788 4.19147 0 0 -110.99 PRESSURE: 278400 -11741.2 25.8731 128.243 25.8731 -11681.1 44.3735 102.243 48.6764 -13797.1 GPRESSURE: 278400 449.162 94.5218 163.502 -3.67862 470.148 -32.6771 87.6584 -24.8723 -1657.73 PRESSAVG: 278400 547.728 -86.0583 116.793 -86.0583 570.869 -55.9612 88.1905 -51.8738 -1148.69 GPRESSAVG: 278400 555.294 -83.1177 111.443 -91.0041 566.415 -48.464 93.0661 -50.038 -1152.62 ENERGY: 278400 6454.5860 12277.8243 5012.4865 241.4326 -113130.4476 1034.1387 4.1610 0.0000 35112.4720 -52993.3465 307.6336 -88105.8185 -52813.7228 309.0568 -12406.4727 -246.1401 457971.2403 -10.0299 -10.3032 SMD 278500 -11.3415 -13.6758 4.59091 0 0 -138.813 PRESSURE: 278500 -11838.9 -113.284 75.3254 -113.284 -11385.4 47.1886 55.9655 50.971 -13435.4 GPRESSURE: 278500 350.199 -231.582 190.088 -149.575 628.06 52.7794 76.8082 110.473 -1265.85 PRESSAVG: 278500 584.101 -110.512 165.764 -110.512 513.453 -0.785569 142.448 0.519208 -1083.91 GPRESSAVG: 278500 574.164 -104.898 174.751 -97.0146 518.665 1.72933 144.061 3.29445 -1086.59 ENERGY: 278500 6309.9570 12414.7255 5079.6029 230.9446 -113271.6438 1010.6921 3.0457 0.0000 35243.8689 -52978.8071 308.7849 -88222.6760 -52788.1918 308.0591 -12219.8972 -95.8653 457251.2709 4.5481 2.0802 SMD 278600 -11.1281 -13.1663 4.73024 0 0 -148.563 PRESSURE: 278600 -11813.5 -210.813 187.868 -210.813 -11780.3 -151.714 173.315 -146.437 -13846.1 GPRESSURE: 278600 565.882 -162.548 372.163 -238.165 183.345 -43.5032 249.531 22.8732 -1587.93 PRESSAVG: 278600 569.881 -94.318 161.264 -94.318 605.85 -93.2817 143.608 -87.8907 -1169.72 GPRESSAVG: 278600 573.868 -99.2505 166.537 -95.5707 596.933 -100.233 136.417 -89.5046 -1169.37 ENERGY: 278600 6319.5032 12176.0134 5067.1307 256.5145 -113307.2155 1118.5204 1.9565 0.0000 35439.2393 -52928.3375 310.4966 -88367.5768 -52742.1507 309.4313 -12479.9910 -279.5662 457469.9657 2.0027 0.4782 SMD 278700 -10.3613 -12.5671 4.74062 0 0 -149.353 PRESSURE: 278700 -11673.1 -193.036 180.79 -193.036 -11435.3 -253.785 173.39 -242.153 -13009.2 GPRESSURE: 278700 656.049 -11.84 202.741 -33.0112 895.247 -113.599 -4.70354 35.3433 -866.476 PRESSAVG: 278700 612.026 -72.2718 126.762 -72.2718 438.176 -54.2826 117.837 -46.8719 -1130.73 GPRESSAVG: 278700 615.404 -66.4734 115.084 -76.6662 443.51 -52.8134 110.614 -42.5917 -1128.38 ENERGY: 278700 6302.0381 12178.9408 5134.7140 253.2523 -113214.0930 1235.8471 0.6500 0.0000 35186.2768 -52922.3738 308.2803 -88108.6506 -52733.5001 309.2216 -12039.2049 228.2732 458070.9941 -26.8413 -23.1547 SMD 278800 -9.81074 -12.6411 4.9528 0 0 -164.165 PRESSURE: 278800 -11495.5 -103.184 -113.056 -103.184 -11918.9 -159.896 -118.151 -154.399 -13396.4 GPRESSURE: 278800 837.633 -62.9542 -175.337 20.0115 392.771 53.8522 -200.032 69.4753 -1407.96 PRESSAVG: 278800 638.548 -169.298 -3.39122 -169.298 486.216 4.26469 -9.68758 11.5236 -1072.95 GPRESSAVG: 278800 631.613 -162.323 -2.18292 -170.525 490.525 -0.885919 8.01423 -5.49418 -1078.44 ENERGY: 278800 6340.4641 12192.3684 5070.3751 250.8946 -113475.0601 1471.5736 0.3232 0.0000 35174.4410 -52974.6201 308.1766 -88149.0611 -52780.9917 308.1872 -12270.2414 -59.1857 457660.7931 17.2711 14.5649 SMD 278900 -10.0724 -12.9825 4.86095 0 0 -157.853 PRESSURE: 278900 -11426.6 -184.718 39.3208 -184.718 -12030.1 -174.752 28.7195 -160.962 -12767.3 GPRESSURE: 278900 830.383 -145.981 13.3168 -74.0635 404.124 -114.75 33.6331 -80.9987 -675.175 PRESSAVG: 278900 679.967 -177.337 86.3176 -177.337 491.094 44.5074 76.7151 54.8059 -1172.48 GPRESSAVG: 278900 688.083 -185.915 94.4848 -182.096 476.983 43.9081 68.2761 70.3965 -1169.26 ENERGY: 278900 6430.5395 12234.0989 5095.2894 247.3700 -113205.5412 1318.0065 1.0729 0.0000 34987.3870 -52891.7771 306.5377 -87879.1641 -52716.5126 308.3695 -12074.6377 186.4442 457467.2844 -0.4727 -1.3977 SMD 279000 -10.8795 -12.7838 5.11544 0 0 -175.604 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 279000 -10887.3 -132.684 222.985 -132.684 -11711 -21.693 208.453 -13.5389 -12460.8 GPRESSURE: 279000 892.478 -250.98 174.583 -157.396 813.306 -10.8489 233.117 -60.0042 -610.216 PRESSAVG: 279000 500.207 -284.662 44.3617 -284.662 561.669 63.7017 34.2889 75.2568 -966.767 GPRESSAVG: 279000 500.626 -285.332 48.5735 -274.945 565.25 64.9105 32.5207 66.3955 -965.803 TIMING: 279000 CPU: 6471.99, 0.023214/step Wall: 6471.99, 0.023214/step, 36.8909 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 279000 6386.2396 12127.6189 5039.0004 266.7510 -113292.8872 1336.0376 0.9255 0.0000 35157.2972 -52979.0170 308.0264 -88136.3142 -52796.5155 307.8535 -11686.3582 365.1895 456209.9184 31.7031 33.3573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 279000 WRITING COORDINATES TO DCD FILE AT STEP 279000 WRITING COORDINATES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART VELOCITIES SMD 279100 -10.9622 -12.5528 4.89355 0 0 -160.257 PRESSURE: 279100 -11663.8 -134.952 173.594 -134.952 -12407.4 76.4615 158.209 78.4185 -13383.7 GPRESSURE: 279100 368.796 -243.315 139.592 -38.8055 155.911 -54.4834 144.848 -35.238 -1479.72 PRESSAVG: 279100 607.484 -217.847 76.9455 -217.847 503.621 64.0829 60.717 67.8806 -1109.63 GPRESSAVG: 279100 597.609 -213.672 69.7425 -220.1 499.426 66.5779 71.4731 67.1892 -1108.06 ENERGY: 279100 6375.9421 12095.5224 5057.4677 236.7669 -112821.5823 940.6824 1.0901 0.0000 35199.0839 -52915.0268 308.3925 -88114.1107 -52727.8441 308.4471 -12484.9585 -318.3364 457281.2823 0.4905 -3.6762 SMD 279200 -10.4138 -12.7644 4.45076 0 0 -129.562 PRESSURE: 279200 -11245.1 -216.967 173.01 -216.967 -11286.1 -65.5965 159.267 -59.7748 -12726.6 GPRESSURE: 279200 1048.17 -153.432 326.314 -177.319 1029.8 -156.496 164.659 -158.332 -715.695 PRESSAVG: 279200 521.055 -198.094 129.9 -198.094 576.242 26.1402 115.923 29.3391 -1121.76 GPRESSAVG: 279200 526.794 -210.478 131.758 -210.057 583.029 19.1853 105.785 33.7226 -1128.49 ENERGY: 279200 6322.2498 12143.2245 4991.8987 254.5224 -113233.8934 1338.4936 0.7823 0.0000 35277.2332 -52905.4889 309.0772 -88182.7220 -52728.2158 309.0008 -11752.5973 454.0912 456150.3912 -8.1545 -6.2233 SMD 279300 -10.1259 -12.5966 4.80933 0 0 -154.544 PRESSURE: 279300 -12211.8 -389.254 222.902 -389.254 -11545.4 -218.18 213.836 -210.888 -13859.4 GPRESSURE: 279300 -164.475 -30.7847 218.557 -483.62 184.385 -81.8898 249.018 -58.1029 -1653.59 PRESSAVG: 279300 671.574 -236.745 110.022 -236.745 458.472 34.5976 101.498 43.1366 -1170.41 GPRESSAVG: 279300 673.556 -228.931 106.507 -221.419 459.161 44.5403 101.606 53.8949 -1167.35 ENERGY: 279300 6378.8761 12155.6631 5128.6239 248.0096 -113094.3105 983.9704 1.3372 0.0000 35269.1290 -52928.7013 309.0062 -88197.8303 -52745.8666 309.1464 -12538.8372 -544.5615 457626.0992 -13.4550 -11.5458 SMD 279400 -10.9883 -12.2535 4.79763 0 0 -153.801 PRESSURE: 279400 -11720.5 -452.901 233.887 -452.901 -12131.8 -398.706 222.884 -392.696 -13105.6 GPRESSURE: 279400 379.837 -203.509 195.413 -366.042 95.5363 -341.552 400.519 -178.688 -959.363 PRESSAVG: 279400 559.28 -204.656 125.656 -204.656 563.453 -12.1796 113.636 -6.05634 -1106.05 GPRESSAVG: 279400 556.788 -199.395 123.849 -208.977 559.248 -13.3047 117.117 -12.2238 -1099.4 ENERGY: 279400 6415.5392 12101.3153 5105.5564 263.1498 -113336.2222 1166.3024 2.3660 0.0000 35329.9710 -52952.0220 309.5392 -88281.9930 -52771.3253 309.1178 -12319.3344 -161.3299 456720.8002 5.5613 5.5470 SMD 279500 -10.4564 -12.2996 4.92576 0 0 -162.773 PRESSURE: 279500 -11335.5 -394.608 345.773 -394.608 -12199.9 -215.228 334.07 -204.303 -13117.8 GPRESSURE: 279500 712.223 -145.342 228.039 -229.109 174.023 -116.54 309.404 -325.533 -873.727 PRESSAVG: 279500 589.525 -171.703 94.112 -171.703 561.628 -84.3101 83.4583 -75.4293 -1036.03 GPRESSAVG: 279500 586.141 -180.564 96.8557 -170.08 567.703 -80.7578 89.0075 -74.779 -1037.74 ENERGY: 279500 6342.0450 12321.5056 5072.4090 277.3835 -113124.1997 984.7298 3.4410 0.0000 35214.5013 -52908.1845 308.5276 -88122.6858 -52726.0031 309.0002 -12217.7608 4.1731 456418.5325 38.3737 38.6999 SMD 279600 -9.45999 -12.2682 4.45692 0 0 -130.268 PRESSURE: 279600 -11267.2 -204.766 158.904 -204.766 -11238.2 -474.737 145.993 -471.928 -12870.7 GPRESSURE: 279600 848.992 44.9791 25.8899 -14.8892 1102.23 -159.228 148.52 -457.685 -833.129 PRESSAVG: 279600 639.582 -139.271 182.55 -139.271 397.912 -58.2309 171.196 -47.2686 -1084.07 GPRESSAVG: 279600 643.377 -135.453 184.268 -138.376 397.521 -64.3621 165.042 -49.0131 -1083.09 ENERGY: 279600 6326.2478 12196.8721 5067.8889 260.6069 -113472.9192 1418.9767 1.8583 0.0000 35272.1457 -52928.3229 309.0326 -88200.4686 -52743.6855 309.3519 -11792.0011 372.6985 455897.4546 -15.5263 -14.0623 SMD 279700 -9.55036 -12.0137 4.81135 0 0 -154.962 PRESSURE: 279700 -11759.6 -48.1469 74.2275 -48.1469 -11763 -324.395 63.8591 -324.789 -13038 GPRESSURE: 279700 742.381 -259.541 54.117 25.973 706.555 -1.88046 -2.9021 -65.3451 -683.743 PRESSAVG: 279700 617.848 -212.535 120.483 -212.535 571.795 -78.9183 106.76 -79.0839 -1124.96 GPRESSAVG: 279700 621.218 -215.454 119.779 -204.714 568.039 -67.1309 110.778 -89.8842 -1127.7 ENERGY: 279700 6332.5369 12243.3516 5019.1278 241.8628 -113054.0270 1218.3717 1.6969 0.0000 35033.8393 -52963.2401 306.9447 -87997.0794 -52779.8619 308.4931 -12186.8662 255.0643 455886.2621 21.5598 20.5192 SMD 279800 -10.248 -12.2396 5.11785 0 0 -176.327 PRESSURE: 279800 -11698.4 -130.661 426.426 -130.661 -12462.1 131.632 418.915 126.687 -13415.3 GPRESSURE: 279800 636.603 -113.745 153.708 -285.993 313.853 159.348 303.285 178.153 -1050.75 PRESSAVG: 279800 640.825 -209.648 209.082 -209.648 569.176 30.6126 200.272 27.778 -1189.44 GPRESSAVG: 279800 639.696 -205.747 211.865 -236.708 573.531 20.1029 194.26 39.5104 -1193.48 ENERGY: 279800 6339.3877 12289.3407 5037.0436 251.3370 -113574.5981 1298.5330 0.8599 0.0000 35257.5770 -53100.5191 308.9050 -88358.0961 -52910.5221 309.4984 -12525.2641 -33.4315 455058.5618 6.8536 6.5815 SMD 279900 -10.8068 -12.8133 4.86773 0 0 -159.019 PRESSURE: 279900 -11232.2 -309.056 385.704 -309.056 -11590.8 -128.791 384.038 -135.063 -13504.2 GPRESSURE: 279900 843.147 -136.797 240.248 -132.673 520.574 75.3711 151.817 -50.5183 -1325.36 PRESSAVG: 279900 833.248 -25.7605 118.422 -25.7605 464.287 -49.9583 113.219 -55.2525 -1257.07 GPRESSAVG: 279900 827.447 -32.4081 117.857 -13.6015 457.721 -52.6711 120.897 -56.1433 -1259.75 ENERGY: 279900 6330.3319 12237.9093 5080.0817 241.0900 -113403.1718 1184.6062 1.4727 0.0000 35220.3228 -53107.3572 308.5786 -88327.6800 -52923.6392 309.0434 -12109.0586 12.7860 455461.1879 13.4885 8.4734 SMDTITLE: TS CURRENT_POSITION FORCE SMD 280000 -11.2257 -13.644 4.76686 0 0 -152.08 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 280000 -11906.5 -167.302 194.73 -167.302 -11531.6 -69.6994 190.234 -73.0908 -13621 GPRESSURE: 280000 502.41 -131.459 165.978 -154.381 624.222 -90.8957 152.751 -22.7765 -1248.1 PRESSAVG: 280000 771.239 -136.462 142.533 -136.462 501.903 16.091 140.261 10.3828 -1274.39 GPRESSAVG: 280000 772.384 -133.043 145.69 -130.632 497.029 24.754 131.748 6.28294 -1261.66 TIMING: 280000 CPU: 6495.15, 0.0231594/step Wall: 6495.15, 0.0231594/step, 36.7977 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 6297.7020 12360.8753 5049.9130 240.6414 -113306.6755 1144.8607 1.5837 0.0000 35069.3411 -53141.7582 307.2558 -88211.0994 -52953.1635 308.2476 -12353.0230 -40.4900 455200.7848 -0.4156 2.5841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 WRITING COORDINATES TO DCD FILE AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES SMD 280100 -11.5298 -13.8493 4.55072 0 0 -137.132 PRESSURE: 280100 -11686.6 105.954 391.736 105.954 -11363 378.56 387.897 389.354 -13624.5 GPRESSURE: 280100 558.613 -2.51423 281.259 31.7343 658.756 325.106 320.273 244.072 -1299.34 PRESSAVG: 280100 649.175 -170.681 166.608 -170.681 693.044 117.034 161.757 121.179 -1286.8 GPRESSAVG: 280100 648.62 -170.251 162.933 -180.144 698.138 113.941 167.105 111.367 -1290.38 ENERGY: 280100 6431.6033 12275.7332 5027.1294 233.0987 -113293.3657 1100.3902 0.8007 0.0000 35098.9057 -53125.7045 307.5148 -88224.6102 -52949.5279 308.2040 -12224.6829 -27.3221 454889.0480 18.4738 18.7910 SMD 280200 -11.0564 -13.2693 4.7905 0 0 -153.862 PRESSURE: 280200 -11666.4 -308.377 154.608 -308.377 -10760.3 -67.6289 150.246 -64.1793 -13457.6 GPRESSURE: 280200 628.106 -170.32 236.857 -156.314 713.798 31.2146 172.674 -51.8216 -1317.43 PRESSAVG: 280200 670.85 -238.555 132.173 -238.555 671.079 -74.4353 129.388 -70.2911 -1326.5 GPRESSAVG: 280200 669.11 -247.631 144.116 -233.725 668.243 -79.276 122.746 -65.4618 -1329.26 ENERGY: 280200 6365.4613 12273.7299 5009.5184 241.3326 -113406.2460 1196.9964 0.3573 0.0000 35129.4722 -53189.3778 307.7826 -88318.8500 -53007.1521 308.6645 -11961.4343 8.1585 453807.1901 5.1441 2.6973 LDB: ============= START OF LOAD BALANCING ============== 6544.22 LDB: ============== END OF LOAD BALANCING =============== 6544.22 SMD 280300 -10.5117 -12.7608 4.83874 0 0 -157.283 PRESSURE: 280300 -12068.8 -456.016 86.1896 -456.016 -11519.7 -397.568 94.9021 -407.385 -13941.3 GPRESSURE: 280300 465.786 -183.804 85.4435 -219.232 338.795 -325.345 114.421 -145.383 -1633.06 PRESSAVG: 280300 709.936 -172.132 110.565 -172.132 658.088 -6.26496 110.896 -11.0702 -1308.36 GPRESSAVG: 280300 716.909 -149.904 94.0096 -173.917 666.964 -1.95485 121.831 0.793855 -1301.54 ENERGY: 280300 6323.6629 12405.5179 5010.7803 227.6480 -113447.8997 1108.6617 0.5567 0.0000 35217.5801 -53153.4921 308.5545 -88371.0722 -52969.6863 308.5466 -12509.9372 -276.1590 454356.4054 19.8864 27.4443 LDB: ============= START OF LOAD BALANCING ============== 6546.52 LDB: TIME 6546.53 LOAD: AVG 1.54235 MAX 1.58867 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26025 LDB: TIME 6546.53 LOAD: AVG 1.54235 MAX 1.58867 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26025 LDB: ============== END OF LOAD BALANCING =============== 6546.53 SMD 280400 -10.317 -12.7803 5.37626 0 0 -194.699 PRESSURE: 280400 -12279.6 -186.779 138.615 -186.779 -11539.9 -77.7443 147.13 -80.3805 -13651.8 GPRESSURE: 280400 406.625 -181.999 139.227 -96.4768 552.734 -134.207 428.885 -14.7422 -1370.59 PRESSAVG: 280400 613.69 -171.906 95.6157 -171.906 675.532 -49.8417 103.801 -55.0798 -1304.48 GPRESSAVG: 280400 617.415 -189.795 103.566 -162.762 686.092 -55.1997 87.0361 -66.4635 -1311.31 ENERGY: 280400 6265.7252 12343.7790 5058.0487 233.1461 -113164.8029 850.9595 1.0117 0.0000 35343.4146 -53068.7180 309.6570 -88412.1326 -52877.3363 309.2033 -12490.4468 -137.0761 454955.6166 -5.0874 -2.6012 SMD 280500 -10.4289 -12.6595 5.43951 0 0 -199.162 PRESSURE: 280500 -12034.3 -186.695 204.394 -186.695 -11928.9 -62.444 205.453 -60.6711 -13152.9 GPRESSURE: 280500 591.72 -309.73 248.498 -178.345 488.159 -202.949 336.493 -241.541 -887.257 PRESSAVG: 280500 553.755 -96.6648 130.902 -96.6648 616.541 -115.71 137.437 -118.547 -1205 GPRESSAVG: 280500 546.514 -88.8784 127.86 -99.3088 601.875 -117.606 151.69 -113.665 -1212.33 ENERGY: 280500 6362.0149 12318.8111 5072.1608 244.7562 -113274.2540 1108.0673 1.1733 0.0000 35092.5798 -53074.6906 307.4594 -88167.2704 -52888.4985 309.6458 -12372.0295 64.2073 454370.3465 -11.5665 -21.3126 SMD 280600 -10.684 -12.5068 5.14319 0 0 -178.644 PRESSURE: 280600 -11155.8 -366.673 -135.927 -366.673 -11551.3 -265.415 -122.671 -267.833 -12954.2 GPRESSURE: 280600 1147.24 -267.768 115.665 -101.122 1073.39 -57.25 122.017 -289.618 -772.646 PRESSAVG: 280600 648.287 -107.107 6.05724 -107.107 599.621 -97.3032 11.8165 -97.0937 -1205.97 GPRESSAVG: 280600 646.255 -111.1 6.2275 -109.13 596.116 -89.2441 10.238 -97.3292 -1200.37 ENERGY: 280600 6323.4774 12224.7047 5040.0470 256.0101 -113316.6391 1201.7247 1.5940 0.0000 35250.6338 -53018.4474 308.8441 -88269.0811 -52834.2917 309.2221 -11887.0900 482.6605 454055.7743 13.9788 13.9988 SMD 280700 -10.919 -12.8398 5.19172 0 0 -182.085 PRESSURE: 280700 -11488.6 -440.075 140.936 -440.075 -11657.9 -54.1416 148.657 -54.8472 -13319.1 GPRESSURE: 280700 508.369 -319.74 239.676 -182.901 501.105 -156.093 70.7947 15.4313 -1385.97 PRESSAVG: 280700 720.411 -145.942 1.10169 -145.942 604.956 -99.1797 13.4403 -99.6951 -1256.99 GPRESSAVG: 280700 717.416 -143.771 4.78472 -154.273 609.867 -100.263 11.2532 -97.2825 -1254.95 ENERGY: 280700 6255.3345 12286.1261 5032.4948 250.1098 -113350.0028 1159.1093 0.9074 0.0000 35419.1408 -52946.7801 310.3205 -88365.9209 -52756.2931 309.4157 -12155.2046 -125.4976 454951.8071 22.7940 24.1109 SMD 280800 -11.0945 -12.6096 5.59696 0 0 -210.31 PRESSURE: 280800 -11898.9 -113.575 126.757 -113.575 -12008.4 146.286 135.575 144.011 -13280.1 GPRESSURE: 280800 437.731 -34.2846 206.709 -87.5336 57.9926 -22.5538 317.872 -255.327 -1171.15 PRESSAVG: 280800 515.404 -26.7316 67.2579 -26.7316 475.531 -30.7311 77.1822 -30.3347 -1089.52 GPRESSAVG: 280800 516.379 -31.2287 54.8431 -21.0569 468.976 -34.7678 74.7541 -33.3391 -1089.44 ENERGY: 280800 6342.1259 12268.1613 5089.9815 259.8624 -113334.3857 1065.0062 0.3712 0.0000 35385.7633 -52923.1139 310.0281 -88308.8772 -52732.2451 309.6460 -12395.7669 -225.1404 455677.9717 -32.8620 -34.6952 SMD 280900 -11.0648 -12.0474 4.99621 0 0 -168.64 PRESSURE: 280900 -11876.7 -21.0647 87.9883 -21.0647 -11465.5 -45.2795 96.6392 -54.8394 -13592.1 GPRESSURE: 280900 521.666 -65.745 176.335 -211.557 318.424 -157.841 56.813 -136.691 -1407.8 PRESSAVG: 280900 599.432 -108.374 37.9613 -108.374 491.819 -59.826 44.8522 -67.7004 -1093 GPRESSAVG: 280900 604.58 -107.854 43.3312 -113.172 494.217 -56.1944 50.0936 -73.0393 -1092.29 ENERGY: 280900 6390.4425 12209.0068 5111.9314 249.9537 -113355.1150 996.8432 0.7599 0.0000 35495.3111 -52900.8665 310.9878 -88396.1776 -52710.6834 309.9580 -12311.4512 -189.2376 454722.1558 -0.5817 2.1674 SMD 281000 -11.2964 -11.966 5.80191 0 0 -224.689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 281000 -11597.6 -4.75809 -179.955 -4.75809 -11917.4 62.8087 -176.348 56.6867 -13084.1 GPRESSURE: 281000 673.867 -310.521 -269.421 -184.731 109.909 -7.56412 11.0624 -4.02538 -1113.8 PRESSAVG: 281000 618.544 -113.341 -50.5015 -113.341 460.188 -31.4297 -42.1144 -39.4418 -1110.02 GPRESSAVG: 281000 627.329 -110.34 -37.1101 -114.488 467.776 -31.0302 -49.018 -26.9581 -1117.89 TIMING: 281000 CPU: 6518.34, 0.0231889/step Wall: 6518.34, 0.0231889/step, 36.8381 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 281000 6364.1830 12259.2876 5087.0702 239.1020 -113288.3247 972.4354 0.5115 0.0000 35502.1054 -52863.6295 311.0474 -88365.7349 -52667.5817 310.9173 -12199.7150 -110.0064 454337.4970 -10.4281 -7.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 281000 WRITING COORDINATES TO DCD FILE AT STEP 281000 WRITING COORDINATES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART VELOCITIES SMD 281100 -11.7457 -12.1261 5.84616 0 0 -227.833 PRESSURE: 281100 -11757 -44.8188 55.48 -44.8188 -12190.8 119.234 62.6672 109.242 -13209 GPRESSURE: 281100 587.929 -101.981 -78.318 -37.1438 336.493 -2.60584 74.9142 -103.712 -1035.97 PRESSAVG: 281100 645.536 -64.2413 -15.0698 -64.2413 413.761 -20.2094 -10.354 -25.5212 -1082.47 GPRESSAVG: 281100 642.683 -63.1058 -34.1246 -65.6757 411.05 -23.4745 -8.94698 -30.1791 -1072.41 ENERGY: 281100 6414.4756 12282.8846 5060.6311 241.7680 -113239.2490 1048.6171 0.7844 0.0000 35241.6040 -52948.4842 308.7650 -88190.0882 -52763.6788 310.0366 -12385.6142 -37.1824 454390.9308 -7.7247 -6.2264 SMD 281200 -10.9479 -12.5125 5.25515 0 0 -186.839 PRESSURE: 281200 -12088.9 -351.912 279.019 -351.912 -11593.4 -77.8924 282.786 -78.8577 -12727.1 GPRESSURE: 281200 291.602 -356.935 323.698 -311.871 682.098 -132.991 63.1686 153.366 -764.426 PRESSAVG: 281200 677.972 -124.584 -18.0156 -124.584 536.607 30.2685 -14.3613 26.6131 -1134.68 GPRESSAVG: 281200 674.938 -119.272 -11.3487 -116.905 527.802 30.8572 -18.3722 30.2847 -1134.71 ENERGY: 281200 6357.4765 12322.8377 5077.7004 239.3548 -113311.4702 987.3457 0.5541 0.0000 35442.4823 -52883.7188 310.5250 -88326.2011 -52705.1096 310.4688 -12136.4575 69.7578 454654.0123 26.6340 22.6775 SMD 281300 -10.3422 -13.024 4.86121 0 0 -159.539 PRESSURE: 281300 -11768.1 -401.399 -245.88 -401.399 -11241.7 -386.899 -239.582 -388.743 -13112.2 GPRESSURE: 281300 555.156 -186.921 -217.828 -196.568 869.557 -142.824 -194.951 -267.897 -1094.25 PRESSAVG: 281300 545.72 -215.089 -46.4695 -215.089 621.788 -61.9604 -41.2369 -63.933 -1126.19 GPRESSAVG: 281300 538.408 -220.344 -41.8727 -210.609 620.943 -57.712 -37.0789 -75.985 -1121.89 ENERGY: 281300 6413.0401 12144.4977 5042.2428 246.6252 -113533.4454 1501.3547 0.7897 0.0000 35315.9997 -52868.8956 309.4168 -88184.8952 -52683.4133 310.1555 -12040.6816 110.1528 455512.3653 13.7718 12.4871 SMD 281400 -10.5391 -12.6648 5.29264 0 0 -189.583 PRESSURE: 281400 -11798 -28.4841 93.4463 -28.4841 -11794.2 -562.318 94.0417 -564.647 -13503.4 GPRESSURE: 281400 645.061 -114.181 14.3481 -86.8119 578.879 -54.9643 23.5858 -264.154 -1308 PRESSAVG: 281400 589.377 -172.016 -58.7975 -172.016 594.638 -107.458 -55.3697 -112.518 -1214.31 GPRESSAVG: 281400 589.807 -167.637 -54.0831 -170.658 599.299 -119.17 -54.9199 -92.3994 -1218.34 ENERGY: 281400 6347.0284 12244.6189 5057.1022 233.0319 -113319.9453 1154.5527 0.5593 0.0000 35322.3339 -52960.7179 309.4723 -88283.0517 -52779.1595 308.8978 -12365.1930 -28.0188 456093.4576 -10.0987 -9.7444 SMD 281500 -10.7703 -12.0348 5.28447 0 0 -189.085 PRESSURE: 281500 -11759.5 144.201 29.9615 144.201 -10961.8 -699.052 34.7937 -707.676 -13106.7 GPRESSURE: 281500 843.725 -116.804 97.3322 -37.5582 1147.72 -313.658 113.485 -321.323 -972.883 PRESSAVG: 281500 626.432 -48.3542 78.8395 -48.3542 399.025 -135.522 79.6721 -139.593 -1085.42 GPRESSAVG: 281500 626.989 -61.8174 63.6868 -58.2179 401.493 -125.425 81.008 -142.611 -1093.85 ENERGY: 281500 6375.9036 12233.3732 5050.7487 242.3532 -113341.2150 1184.6701 0.4694 0.0000 35270.5626 -52983.1341 309.0187 -88253.6967 -52796.4969 309.4591 -11942.6815 339.5195 455447.7929 -19.9889 -21.7908 SMD 281600 -10.6644 -11.8921 5.53249 0 0 -206.387 PRESSURE: 281600 -11869.1 -172.689 77.8401 -172.689 -12306.7 -258.516 74.5202 -262.984 -13668.5 GPRESSURE: 281600 332.032 -165.544 124.061 -193.628 -70.8719 -124.747 165.48 -106.114 -1573.19 PRESSAVG: 281600 742.788 -120.277 109.835 -120.277 568.709 -75.8217 112.345 -81.226 -1230.5 GPRESSAVG: 281600 745.838 -105.464 118.71 -122.413 558.561 -79.8854 111.771 -93.4771 -1227.11 ENERGY: 281600 6349.8546 12175.2697 5085.8273 257.5133 -113413.2222 1293.4871 0.3704 0.0000 35261.9361 -52988.9637 308.9432 -88250.8998 -52803.7948 309.5446 -12614.7686 -437.3438 454913.1296 26.9979 25.7615 SMD 281700 -10.6646 -12.0712 5.35665 0 0 -194.239 PRESSURE: 281700 -10901.7 -125.46 50.2569 -125.46 -11369.6 73.3758 49.9644 65.3538 -12818 GPRESSURE: 281700 1070.33 -53.7487 171.633 -71.0866 735.016 -5.4527 237.162 167.129 -705.621 PRESSAVG: 281700 640.368 -158.63 99.824 -158.63 513.617 27.6999 96.691 22.8273 -1136.1 GPRESSAVG: 281700 638.801 -159.559 100.494 -152.867 522.659 27.0256 94.9755 13.9482 -1130.73 ENERGY: 281700 6354.7664 12270.4950 5083.5025 233.3597 -113557.9630 1266.7332 0.9137 0.0000 35311.4132 -53036.7794 309.3766 -88348.1926 -52848.2737 309.5426 -11696.4368 366.5762 455815.7467 5.9612 10.2424 SMD 281800 -10.7991 -12.4372 4.56114 0 0 -139.037 PRESSURE: 281800 -11619.4 121.947 -101.917 121.947 -11979.4 202.931 -106.404 193.276 -12882.9 GPRESSURE: 281800 338.425 147.51 -130.88 65.2942 188.054 111.803 -26.651 -86.4596 -1152.12 PRESSAVG: 281800 668.25 -128.434 40.9702 -128.434 503.65 40.0583 41.2142 30.7894 -1188.37 GPRESSAVG: 281800 673.594 -133.851 37.3665 -128.642 509.568 42.8154 42.873 34.4463 -1199.81 ENERGY: 281800 6343.3615 12256.1251 5068.6111 259.0248 -113332.5264 1106.0295 0.6191 0.0000 35295.3719 -53003.3832 309.2361 -88298.7551 -52809.2449 309.2537 -12160.5910 -208.5473 456087.5617 -5.4896 -5.5504 SMD 281900 -10.828 -12.9739 4.44851 0 0 -131.282 PRESSURE: 281900 -11805.6 -272.223 -265.96 -272.223 -11407.3 403.566 -274.084 400.879 -13309.5 GPRESSURE: 281900 457.395 -180.931 33.5261 -209.703 1025.43 313.891 97.8474 132.536 -1204.57 PRESSAVG: 281900 541.839 -179.372 3.40054 -179.372 547.581 67.3213 -4.34169 60.2578 -1138.9 GPRESSAVG: 281900 539.127 -166.79 9.74451 -179.829 539.245 75.9011 1.4332 64.8472 -1136.97 ENERGY: 281900 6372.9749 12318.8224 5063.3972 261.4991 -113426.9354 1102.9077 0.8722 0.0000 35266.4820 -53039.9799 308.9830 -88306.4619 -52857.3757 309.4501 -12174.1495 92.7525 454744.1452 -16.4944 -19.5327 SMD 282000 -10.2957 -12.4557 4.68873 0 0 -148.041 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 282000 -11633.3 -211.61 -786.369 -211.61 -11685.7 15.7605 -794.629 27.6169 -13129.1 GPRESSURE: 282000 668.413 -83.9309 -321.243 -29.1409 723.256 -93.3897 -348.16 12.997 -1096.67 PRESSAVG: 282000 682.585 -127.781 -33.2922 -127.781 585.04 17.0443 -42.7165 19.338 -1226.77 GPRESSAVG: 282000 689.253 -136.618 -39.3189 -117.349 582.615 5.44555 -45.7455 31.8439 -1219.5 TIMING: 282000 CPU: 6541.51, 0.0231711/step Wall: 6541.51, 0.0231711/step, 36.8034 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 282000 6318.5532 12153.3706 5052.2788 258.3182 -113138.9789 886.0398 1.9855 0.0000 35386.9835 -53081.4494 310.0387 -88468.4329 -52895.7284 310.1730 -12149.3442 98.3323 455466.0035 13.6183 17.4566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 282000 WRITING COORDINATES TO DCD FILE AT STEP 282000 WRITING COORDINATES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART VELOCITIES SMD 282100 -10.476 -12.1023 5.57668 0 0 -209.804 PRESSURE: 282100 -11107.4 -357.339 -121.712 -357.339 -11574.2 -88.278 -135.761 -80.08 -13537.3 GPRESSURE: 282100 781.059 -377.626 4.56401 -378.472 638.433 -21.8311 -58.8067 -72.9542 -1261.59 PRESSAVG: 282100 682.675 -47.9571 -99.1668 -47.9571 543.533 -18.5014 -107.222 -7.67734 -1197.4 GPRESSAVG: 282100 670.674 -48.1709 -96.3992 -48.119 546.118 -14.7133 -116.512 -12.9655 -1200.48 ENERGY: 282100 6402.7076 12146.5491 5065.5828 231.2919 -113367.5781 1144.0251 1.8390 0.0000 35354.6438 -53020.9389 309.7554 -88375.5827 -52836.8761 309.3025 -12072.9628 52.6325 454510.6992 9.6030 5.4389 SMD 282200 -10.5799 -11.7203 5.79525 0 0 -225.06 PRESSURE: 282200 -11286.8 -507.26 -205.271 -507.26 -11675.9 -11.3904 -223.672 -6.08099 -13465.5 GPRESSURE: 282200 697.882 -315.369 -50.0837 -246.808 879.52 180.609 -69.3503 145.16 -1153.02 PRESSAVG: 282200 622.464 -166.11 -64.1288 -166.11 517.49 39.8092 -81.71 46.6698 -1271.04 GPRESSAVG: 282200 626.224 -162.599 -72.8965 -181.495 521.132 36.2136 -89.924 51.9072 -1270.85 ENERGY: 282200 6493.9382 12260.2204 5084.9643 247.8475 -113237.3779 1038.8804 1.8363 0.0000 35119.6372 -52990.0536 307.6964 -88109.6907 -52807.8367 309.3144 -12142.7332 141.4598 453694.5883 -43.6946 -41.1656 SMD 282300 -10.5031 -11.7282 5.59061 0 0 -210.911 PRESSURE: 282300 -11670.5 -31.0304 -308.768 -31.0304 -11678.6 215.565 -317.335 218.561 -13924 GPRESSURE: 282300 502.654 -165.908 -254.852 -100.748 543.983 164.736 -219.788 126.916 -1665.98 PRESSAVG: 282300 689.701 -196.2 -131.313 -196.2 630.68 -1.38735 -147.261 0.543183 -1222.05 GPRESSAVG: 282300 691.572 -194.166 -128.15 -181.251 625.447 2.51503 -132.763 -16.4417 -1212.58 ENERGY: 282300 6411.4436 12282.1632 5044.2137 262.1614 -113130.4515 939.1173 0.9311 0.0000 35236.8996 -52953.5215 308.7238 -88190.4211 -52767.2714 309.3741 -12424.3836 -206.4479 453677.4204 32.7768 34.8129 SMD 282400 -11.0278 -12.1188 5.46956 0 0 -202.57 PRESSURE: 282400 -11360.8 -166.447 -373.106 -166.447 -11233.6 -65.1621 -384.783 -56.4782 -13365.6 GPRESSURE: 282400 688.784 -180.783 -189.41 23.5382 695.353 -3.71252 -111.068 -20.9118 -1299.8 PRESSAVG: 282400 606.707 -133.55 -44.3392 -133.55 672.955 40.1739 -56.7364 44.7232 -1330.12 GPRESSAVG: 282400 608.011 -140.584 -42.2421 -138.956 672.306 43.5791 -68.3872 52.6032 -1344.52 ENERGY: 282400 6464.0665 12265.2836 5071.2344 270.2510 -113154.4896 930.7623 1.2847 0.0000 35093.8468 -53057.7602 307.4705 -88151.6070 -52871.7509 309.1360 -11986.6555 28.1129 453736.4708 -16.8200 -21.3998 SMD 282500 -11.0648 -11.9698 5.27414 0 0 -189.062 PRESSURE: 282500 -11319.7 -182.636 -425.886 -182.636 -11698.9 -190.04 -441.586 -171.591 -13512.3 GPRESSURE: 282500 784.116 -188.961 -243.753 -322.14 484.648 -4.29083 -335.083 -81.4748 -1290.61 PRESSAVG: 282500 701.025 -48.9352 -58.0641 -48.9352 586.222 51.8772 -71.7699 69.0756 -1222.22 GPRESSAVG: 282500 703.443 -55.1586 -53.3996 -45.156 596.771 55.8239 -57.1864 69.7934 -1221.97 ENERGY: 282500 6443.4231 12178.2930 5087.9279 269.4854 -112983.9737 741.8268 1.9548 0.0000 35222.3129 -53038.7498 308.5960 -88261.0627 -52853.9724 309.6687 -12176.9424 -7.2826 453915.3926 21.6762 26.0806 SMD 282600 -10.8125 -11.8226 5.41592 0 0 -198.983 PRESSURE: 282600 -12180.9 201.557 -184.304 201.557 -12213.2 -31.6495 -201.02 -11.5799 -14086.9 GPRESSURE: 282600 68.9402 -14.7742 -216.705 -93.5557 -0.168656 -12.7457 -301.255 31.4206 -1840.37 PRESSAVG: 282600 567.527 21.3481 12.853 21.3481 581.007 29.4937 -6.5357 49.2327 -1193.1 GPRESSAVG: 282600 566.448 25.1356 5.36299 13.0394 573.944 25.7549 -16.0365 47.7579 -1184.32 ENERGY: 282600 6446.2839 12269.6411 5074.1747 254.4227 -113080.8676 712.7767 2.3713 0.0000 35124.3152 -53196.8820 307.7374 -88321.1972 -53009.1841 308.4920 -12827.0018 -590.5312 454065.2762 -14.8542 -14.6440 SMD 282700 -10.9388 -12.3145 5.35453 0 0 -194.787 PRESSURE: 282700 -11077.8 52.5228 -68.9825 52.5228 -12127.5 -89.4463 -72.1378 -61.8672 -13401.5 GPRESSURE: 282700 1165.13 -72.6453 3.83016 -69.0099 663.383 -87.4933 -54.2431 -63.2495 -893.131 PRESSAVG: 282700 741.932 78.7718 -58.192 78.7718 505.715 82.9788 -69.432 104.721 -1244.67 GPRESSAVG: 282700 729.02 73.9259 -48.1687 80.9145 511.15 71.54 -68.6234 102.023 -1248.86 ENERGY: 282700 6420.2845 12300.1419 5037.5565 245.4272 -113552.8438 1149.0897 2.3741 0.0000 35195.0956 -53202.8743 308.3575 -88397.9699 -53022.3367 308.9846 -12202.3010 311.7955 452286.6850 0.9917 -2.8979 SMD 282800 -10.6048 -12.7759 5.4778 0 0 -203.421 PRESSURE: 282800 -12129.6 35.3832 354.818 35.3832 -12131.8 -317.354 361.671 -302.466 -13890.8 GPRESSURE: 282800 267.837 -135.469 245.827 -15.6367 37.4434 -229.675 534.255 -198.008 -1447.24 PRESSAVG: 282800 803.756 -54.5969 -6.7561 -54.5969 528.86 -84.3877 -5.34346 -61.6233 -1293.71 GPRESSAVG: 282800 799.97 -51.7304 -11.6476 -57.3795 539.493 -76.085 -13.7708 -59.5848 -1293.84 ENERGY: 282800 6385.2774 12412.9755 5030.6579 235.3463 -113078.6114 747.4328 1.0688 0.0000 35070.9536 -53194.8991 307.2699 -88265.8527 -53006.2111 309.5156 -12717.3858 -380.6537 454368.9700 12.9703 15.2078 SMD 282900 -10.6764 -12.6416 5.12565 0 0 -179.023 PRESSURE: 282900 -11463.9 7.31669 -206.975 7.31669 -12123.6 142.434 -206.675 159.171 -13236.3 GPRESSURE: 282900 734.996 -85.4064 96.8561 -262.881 233.858 -52.6062 97.5692 -115.398 -1038.01 PRESSAVG: 282900 680.691 -71.7865 13.5303 -71.7865 476.94 26.0115 17.4015 41.3131 -1249.65 GPRESSAVG: 282900 687.573 -67.8886 15.9248 -65.4716 464.779 24.5282 22.6396 41.7769 -1254.71 ENERGY: 282900 6377.6002 12257.7834 5049.6725 262.5567 -113229.6222 939.5152 0.8623 0.0000 35129.4263 -53212.2058 307.7822 -88341.6321 -53030.7558 308.6248 -12274.5766 -23.0518 454353.2977 -30.6718 -34.1198 SMD 283000 -10.9197 -12.4844 5.29303 0 0 -190.722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 283000 -11828.5 -144.101 -239.001 -144.101 -11744.7 167.366 -238.572 185.68 -13128.3 GPRESSURE: 283000 610.495 -148.425 -132 52.4712 640.537 -9.78624 97.9429 -50.3472 -845.93 PRESSAVG: 283000 546.625 -3.7142 11.5057 -3.7142 621.71 28.4764 12.0602 43.4316 -1081.61 GPRESSAVG: 283000 548.129 -7.1705 18.9104 -1.09828 611.558 29.3431 22.3247 38.3169 -1082.23 TIMING: 283000 CPU: 6564.63, 0.0231184/step Wall: 6564.63, 0.0231184/step, 36.7133 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 283000 6424.8483 12254.2737 5027.0144 231.2870 -113280.6279 1109.6447 0.9928 0.0000 35032.4457 -53200.1212 306.9325 -88232.5669 -53020.8950 308.7114 -12233.8373 135.0339 454095.8175 28.9067 25.8194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 283000 WRITING COORDINATES TO DCD FILE AT STEP 283000 WRITING COORDINATES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART VELOCITIES SMD 283100 -10.9101 -12.4563 5.54439 0 0 -208.256 PRESSURE: 283100 -11542.3 -261.728 232.233 -261.728 -11505.4 -37.0565 228.535 -15.5495 -12925.4 GPRESSURE: 283100 527.504 -170.731 129.788 0.355955 827.449 -232.574 174.984 -143.326 -829.533 PRESSAVG: 283100 590.074 -92.0562 33.7729 -92.0562 610.43 14.0905 33.7325 34.3595 -1118.48 GPRESSAVG: 283100 597.007 -81.498 20.5491 -96.9457 613.843 17.0399 28.056 44.6799 -1118.36 ENERGY: 283100 6374.4563 12265.9023 4996.7097 276.4135 -113576.2906 1278.3087 1.1897 0.0000 35229.0528 -53154.2577 308.6551 -88383.3104 -52963.2636 309.1101 -11991.0178 175.1402 454476.4073 27.3428 30.8295 SMD 283200 -10.7195 -12.5104 5.13762 0 0 -180.063 PRESSURE: 283200 -11809.3 -525.605 4.1289 -525.605 -11487.3 461.243 4.33384 479.911 -13213 GPRESSURE: 283200 577.708 -377.258 113.354 -516.876 521.499 204.478 257.522 237.268 -968.577 PRESSAVG: 283200 536.922 -143.817 167.07 -143.817 609.118 21.719 166.386 38.5886 -1180.79 GPRESSAVG: 283200 534.919 -157.731 159.325 -143.926 606.246 13.9738 162.282 30.3013 -1182.41 ENERGY: 283200 6444.5610 12204.1953 4985.9056 269.1704 -113661.0017 1335.6809 0.6125 0.0000 35307.9383 -53112.9377 309.3462 -88420.8760 -52934.3146 309.4254 -12169.8492 43.5435 455189.7846 -11.5824 -13.7495 SMD 283300 -10.2257 -12.7123 5.06532 0 0 -175.11 PRESSURE: 283300 -11606 87.2947 -76.3552 87.2947 -11432.1 237.728 -75.219 249.794 -13606.3 GPRESSURE: 283300 399.254 13.8675 -141.637 -1.27647 733.998 200.485 26.253 151.8 -1229.08 PRESSAVG: 283300 593.325 -105.849 72.2147 -105.849 574.669 78.8062 72.3582 96.9822 -1144.47 GPRESSAVG: 283300 585.683 -108.677 85.6205 -110.813 581.902 88.5994 78.452 97.4014 -1138.07 ENERGY: 283300 6336.5010 12405.9349 4977.4149 250.3601 -113227.3777 877.2511 1.1296 0.0000 35325.0236 -53053.7624 309.4959 -88378.7860 -52867.9854 309.2067 -12214.7982 -31.9433 455719.6600 7.8420 9.8400 SMD 283400 -9.81703 -12.5256 4.84294 0 0 -159.728 PRESSURE: 283400 -11444 -166.051 -87.3786 -166.051 -11338.7 239.913 -82.485 243.916 -13360.5 GPRESSURE: 283400 798.903 -155.537 -175.747 60.1451 715.286 124.503 -25.8704 129.766 -1360.26 PRESSAVG: 283400 588.049 -186.471 95.3713 -186.471 584.443 80.4224 97.1408 90.4754 -1161.15 GPRESSAVG: 283400 587.676 -180.836 84.8411 -176.64 581.658 75.3997 93.9698 103.07 -1157.84 ENERGY: 283400 6396.8478 12278.1205 5063.6363 237.5620 -113493.5259 1100.8224 0.4554 0.0000 35327.3000 -53088.7814 309.5158 -88416.0813 -52905.0194 309.3038 -12047.7218 51.3090 455393.4273 3.7804 3.8304 SMD 283500 -9.99995 -12.1138 5.02727 0 0 -172.605 PRESSURE: 283500 -11590.2 -556.312 19.6453 -556.312 -11737.7 199.868 17.147 190.958 -13045.2 GPRESSURE: 283500 682.959 -316.549 14.3847 -297.154 348.63 -59.6742 42.1344 -2.4362 -1106.21 PRESSAVG: 283500 556.722 -183.648 55.9494 -183.648 568.125 13.7715 56.5272 10.1579 -1152.77 GPRESSAVG: 283500 556.967 -176.985 70.4755 -183.717 567.565 11.2368 55.5796 4.17587 -1156.14 ENERGY: 283500 6477.1478 12286.8571 5016.4607 244.3133 -113361.2804 1167.5731 1.0376 0.0000 35075.6659 -53092.2250 307.3112 -88167.8908 -52917.5496 309.4724 -12124.3643 -24.8732 454098.3323 -9.3091 -10.5369 SMD 283600 -10.483 -12.1697 5.06223 0 0 -175.103 PRESSURE: 283600 -12394.5 -273.737 -51.9962 -273.737 -12265.2 453.544 -52.0511 460.034 -13739 GPRESSURE: 283600 228.933 -62.3886 48.7352 -92.6286 246.621 195.56 -87.0793 84.2144 -1570.18 PRESSAVG: 283600 557.157 -265.788 93.2613 -265.788 559.482 176.31 92.0931 173.59 -1165.46 GPRESSAVG: 283600 569.016 -259.433 78.681 -278.376 567.44 174.677 103.497 178.065 -1170.02 ENERGY: 283600 6462.7791 12271.8814 5068.2889 266.0379 -113459.9085 1070.7477 1.1351 0.0000 35150.9874 -53168.0509 307.9711 -88319.0383 -52986.8588 309.3618 -12799.5592 -364.8765 455055.3958 -16.2747 -11.1872 SMD 283700 -10.4389 -12.6738 4.68869 0 0 -149.22 PRESSURE: 283700 -11862.2 -464.744 -145.214 -464.744 -11216 168.794 -144.81 185.169 -12816.4 GPRESSURE: 283700 695.303 -346.284 -123.633 -391.069 1122.47 -28.8897 -15.2609 85.1804 -581.504 PRESSAVG: 283700 645.581 -240.021 31.8857 -240.021 457.434 141.648 32.2254 153.416 -1124.86 GPRESSAVG: 283700 637.215 -255.137 38.8598 -228.071 442.232 144.974 23.1949 148.561 -1119.3 ENERGY: 283700 6395.7651 12264.9409 5052.0730 236.3048 -113652.7785 1361.6101 1.2081 0.0000 35179.3496 -53161.5269 308.2196 -88340.8765 -52977.6904 308.7426 -11964.8860 412.0897 453466.9598 -7.2825 -13.2846 SMD 283800 -10.2391 -13.023 4.76919 0 0 -154.882 PRESSURE: 283800 -11927.4 -279.774 -174.087 -279.774 -11413.3 -54.2581 -171.797 -43.0099 -13564.4 GPRESSURE: 283800 512.282 -193.893 -157.296 -121.883 720.28 -124.577 -60.3903 200.184 -1127.15 PRESSAVG: 283800 597.559 -176.297 60.4263 -176.297 660.932 60.9529 62.1038 73.6244 -1203.44 GPRESSAVG: 283800 590.908 -175.694 55.2795 -185.35 664.293 51.9072 63.8641 69.5139 -1203.46 ENERGY: 283800 6482.6433 12183.8809 5041.3276 270.0528 -113477.9483 1138.2218 1.0902 0.0000 35233.8035 -53126.9283 308.6967 -88360.7318 -52945.0541 308.7606 -12301.6847 35.1385 453431.9384 18.3517 17.2480 SMD 283900 -10.3837 -12.6415 5.14036 0 0 -180.74 PRESSURE: 283900 -12083.3 -335.257 315.311 -335.257 -11654.9 116.941 310.123 131.355 -13372.3 GPRESSURE: 283900 222.583 -182.784 171.665 -31.6119 628.69 45.1765 245.043 199.059 -1380.38 PRESSAVG: 283900 579.156 -204.946 14.783 -204.946 651.676 155.024 14.9885 166.337 -1220.33 GPRESSAVG: 283900 577.89 -194.888 16.578 -201.794 657.09 154.488 12.6898 169.3 -1218.33 ENERGY: 283900 6367.7765 12165.4995 4991.7074 260.1173 -113388.9212 1088.8005 1.2049 0.0000 35340.1777 -53173.6375 309.6287 -88513.8151 -52990.7868 309.3225 -12370.1567 -176.3690 454472.4298 3.5008 5.5512 SMD 284000 -10.7293 -12.4175 5.33954 0 0 -194.648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 284000 -11604.4 -328.254 -18.0241 -328.254 -11746.4 122.72 -22.883 131.04 -13533.3 GPRESSURE: 284000 461.1 -210.957 -99.6591 -181.706 556.701 -20.4222 -230.53 206.908 -1515.86 PRESSAVG: 284000 585.871 -178.751 -2.37903 -178.751 555.601 98.1638 -10.3193 109.566 -1139.33 GPRESSAVG: 284000 597.132 -177.022 -10.9183 -175.835 553.463 113.911 -11.2036 98.0723 -1147.98 TIMING: 284000 CPU: 6587.82, 0.0231945/step Wall: 6587.82, 0.0231945/step, 36.8278 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 284000 6379.2661 12243.7773 5070.2917 255.1643 -113255.6988 940.8445 1.7772 0.0000 35205.1242 -53159.4535 308.4454 -88364.5777 -52970.1302 308.9929 -12294.7195 -166.0199 455011.4151 0.7141 0.8708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 284000 WRITING COORDINATES TO DCD FILE AT STEP 284000 WRITING COORDINATES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART VELOCITIES SMD 284100 -10.9033 -12.8753 4.99796 0 0 -170.985 PRESSURE: 284100 -12304.6 -154.361 -282.868 -154.361 -12485.2 218.671 -286.315 215.574 -14134.7 GPRESSURE: 284100 16.7515 -209.246 -95.3175 -364.052 86.4415 -40.4648 40.2176 33.6435 -1858.94 PRESSAVG: 284100 529.333 -214.231 -7.93815 -214.231 696.416 148.672 -11.9989 149.739 -1264.36 GPRESSAVG: 284100 531.949 -209.646 9.4116 -224.197 687.23 138.45 -3.97378 163.199 -1251.92 ENERGY: 284100 6481.5055 12180.3815 5077.5935 251.3311 -113063.3157 837.4712 1.7855 0.0000 35003.3391 -53229.9085 306.6775 -88233.2476 -53044.7933 307.8507 -12974.8312 -585.2484 455133.5895 -12.8690 -10.9136 SMD 284200 -11.1774 -13.165 5.06859 0 0 -175.962 PRESSURE: 284200 -11968.7 -114.78 -290.929 -114.78 -11725.7 610.002 -291.78 621.077 -13398.7 GPRESSURE: 284200 528.882 -187.086 -159.241 40.127 481.23 182.818 -415.003 391.196 -1539.05 PRESSAVG: 284200 713.712 -222.241 -73.7182 -222.241 613.719 138.529 -76.7819 144.692 -1233.14 GPRESSAVG: 284200 710.19 -232.133 -79.7473 -211.697 619.003 141.169 -74.9207 139.774 -1243.35 ENERGY: 284200 6364.7737 12248.9530 5132.0910 235.2702 -113507.5008 1088.1057 1.5210 0.0000 35197.6664 -53239.1198 308.3801 -88436.7862 -53051.6717 308.4616 -12364.3906 -176.3139 454452.1516 31.4291 28.6133 LDB: ============= START OF LOAD BALANCING ============== 6636.85 LDB: ============== END OF LOAD BALANCING =============== 6636.85 SMD 284300 -11.5371 -12.972 4.87132 0 0 -162.325 PRESSURE: 284300 -11675.2 -477.002 96.3658 -477.002 -11742.2 265.066 101.747 283.2 -12783.8 GPRESSURE: 284300 854.665 -351.966 196.51 -423.242 739.955 167.813 117.257 243.744 -565.68 PRESSAVG: 284300 642.125 -200.74 38.584 -200.74 659.02 101.596 40.0119 116.396 -1374.48 GPRESSAVG: 284300 641.403 -192.422 39.32 -197.698 660.709 98.4495 37.1077 127.287 -1375.32 ENERGY: 284300 6390.4257 12152.7958 5058.7652 238.7944 -113481.4387 1229.7843 1.0211 0.0000 35120.0713 -53289.7808 307.7002 -88409.8522 -53108.1978 308.2660 -12067.0593 342.9800 453563.7997 -24.4451 -24.4024 LDB: ============= START OF LOAD BALANCING ============== 6639.17 LDB: TIME 6639.17 LOAD: AVG 1.54277 MAX 1.59605 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26104 LDB: TIME 6639.17 LOAD: AVG 1.54277 MAX 1.59605 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26104 LDB: ============== END OF LOAD BALANCING =============== 6639.17 SMD 284400 -11.1812 -13.3199 4.86137 0 0 -161.703 PRESSURE: 284400 -11908.5 -445.42 -449.708 -445.42 -11806.1 -117.045 -446.099 -92.7957 -13296.4 GPRESSURE: 284400 454.988 -288.054 -189.004 -283.258 592.708 -49.541 -263.927 81.7919 -979.785 PRESSAVG: 284400 499.708 -136.858 -123.979 -136.858 594.221 87.6329 -119.689 109.225 -1078.53 GPRESSAVG: 284400 496.447 -136.724 -124.663 -133.919 598.229 84.8887 -122.743 110.151 -1068.97 ENERGY: 284400 6418.5863 12340.2700 5046.9354 256.2797 -113547.9683 1042.7396 1.1691 0.0000 35235.6289 -53206.3592 308.7127 -88441.9881 -53018.8360 308.2145 -12337.0240 22.6368 454088.0916 5.1345 8.5682 SMD 284500 -11.237 -13.3662 5.44842 0 0 -202.561 PRESSURE: 284500 -11223.7 -438.089 106.125 -438.089 -11053 395.561 108.091 421.607 -12366.7 GPRESSURE: 284500 1170.2 -276.159 15.2816 -272.056 1104.62 330.54 79.8588 384.291 -401.571 PRESSAVG: 284500 671.144 -169.496 -7.81145 -169.496 574.407 -50.2399 -6.3497 -25.7819 -1202.05 GPRESSAVG: 284500 671.076 -167.499 -12.6647 -173.137 573.244 -44.5872 -7.77201 -36.2817 -1205.89 ENERGY: 284500 6446.5496 12143.7303 5037.3413 248.8840 -113929.5424 1530.4416 1.5965 0.0000 35331.9318 -53189.0672 309.5564 -88520.9991 -53006.3002 309.3451 -11547.8135 624.4140 453541.7839 14.4989 12.8115 SMD 284600 -11.012 -13.17 5.4371 0 0 -201.843 PRESSURE: 284600 -11972.8 -71.3729 -163.663 -71.3729 -11667.1 303.771 -162.197 331.865 -13098.4 GPRESSURE: 284600 372.854 -16.1699 -135.132 2.0218 651.188 96.68 -0.279255 129.832 -1094.22 PRESSAVG: 284600 489.593 -31.1391 -14.7217 -31.1391 582.936 176.347 -9.56992 202.702 -1144.71 GPRESSAVG: 284600 493.148 -35.4445 -13.7275 -28.344 589.765 171.284 -4.20631 197.151 -1152.09 ENERGY: 284600 6425.0349 12285.8913 5040.3001 232.2496 -113370.4576 915.2305 1.9627 0.0000 35351.1948 -53118.5938 309.7252 -88469.7886 -52936.3046 309.5530 -12246.0962 -23.3940 454673.6773 -24.0587 -23.0575 SMD 284700 -10.3345 -12.9833 4.8044 0 0 -157.954 PRESSURE: 284700 -11731.5 -126.682 216.333 -126.682 -11479.6 40.9412 219.905 52.4527 -12808.7 GPRESSURE: 284700 850.622 -57.7187 223.801 -9.60933 648.684 94.7853 136.997 145.042 -958.006 PRESSAVG: 284700 617.332 -9.19941 -44.0525 -9.19941 671.892 70.631 -41.4938 90.1011 -1209.95 GPRESSAVG: 284700 616.048 -17.9439 -41.6391 -14.4003 664.854 77.7504 -48.1 100.825 -1200.07 ENERGY: 284700 6394.1238 12212.2243 5037.5462 255.0467 -113592.3997 1334.2567 1.0828 0.0000 35248.6193 -53109.4999 308.8265 -88358.1192 -52929.5660 309.8606 -12006.5984 180.4333 453349.6418 26.4247 26.9424 SMD 284800 -9.70927 -12.5451 5.1611 0 0 -182.806 PRESSURE: 284800 -12343.7 -452.301 -61.9517 -452.301 -12302.5 337.539 -49.045 356.705 -14027.7 GPRESSURE: 284800 312.662 -214.916 7.27603 -187.426 54.6274 140.612 -9.31253 298.552 -1949.44 PRESSAVG: 284800 527.259 -23.7031 -92.0802 -23.7031 700.576 134.689 -85.0201 150.775 -1146.62 GPRESSAVG: 284800 529.548 -20.0048 -91.5909 -24.1277 704.282 134.321 -87.8679 149.166 -1150.18 ENERGY: 284800 6350.6774 12207.5398 5103.2268 243.1071 -113047.7033 667.5520 1.6461 0.0000 35285.9183 -53188.0358 309.1533 -88473.9541 -53004.4098 308.9935 -12891.2975 -527.3841 454537.7330 27.0706 27.8835 SMD 284900 -9.74809 -12.0382 5.05598 0 0 -175.572 PRESSURE: 284900 -11840.9 195.879 -433.446 195.879 -11981.6 437.611 -431.306 446.676 -13810.2 GPRESSURE: 284900 528.171 252.847 -259.871 299.523 510.708 158.558 -348.148 273.761 -1423.08 PRESSAVG: 284900 545.516 -57.303 -101.666 -57.303 682.256 141.662 -95.4437 152.787 -1237.42 GPRESSAVG: 284900 546.603 -61.9679 -100.001 -55.3624 675.6 139.668 -88.4143 152.966 -1239.61 ENERGY: 284900 6438.6892 12107.9205 5073.9872 234.1405 -113122.3134 930.9147 0.5815 0.0000 35129.0341 -53207.0456 307.7787 -88336.0797 -53023.7500 308.7889 -12544.2502 -128.0673 453183.1226 -3.2161 -5.8012 SMD 285000 -9.86356 -12.5584 4.7452 0 0 -154.048 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 285000 -12055.7 -77.7617 -257.494 -77.7617 -11103 152.349 -245.729 159.372 -13078.2 GPRESSURE: 285000 330.936 -34.3369 -204.889 -72.9026 866.367 96.3379 -169.483 133.195 -807.775 PRESSAVG: 285000 560.213 -158.475 -116.339 -158.475 641.173 40.0402 -109.529 47.6395 -1236.61 GPRESSAVG: 285000 560.04 -158.42 -113.104 -156.394 637.695 46.201 -117.704 35.8184 -1236.32 TIMING: 285000 CPU: 6611.02, 0.0231991/step Wall: 6611.02, 0.0231991/step, 36.8286 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 285000 6382.8353 12256.4020 5057.5172 253.3657 -113245.4323 1053.0112 1.2856 0.0000 34998.3838 -53242.6314 306.6341 -88241.0152 -53069.4449 308.2803 -12078.9810 129.8428 454050.1676 -11.7413 -12.8626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING COORDINATES TO DCD FILE AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES SMD 285100 -9.75854 -12.8756 4.98268 0 0 -170.618 PRESSURE: 285100 -11974.3 -77.6221 91.7217 -77.6221 -11876 12.8508 108.358 27.7231 -13267 GPRESSURE: 285100 111.455 19.4813 99.1982 -20.1675 253.434 57.9382 50.0137 -12.4992 -1039.84 PRESSAVG: 285100 568.364 82.723 5.9514 82.723 655.036 12.6575 20.2748 24.6079 -1221.47 GPRESSAVG: 285100 565.196 90.6756 -10.1384 72.0558 657.959 10.6976 22.2828 39.5272 -1222.89 ENERGY: 285100 6397.9041 12169.3927 5107.9100 257.1855 -113100.1681 949.0095 1.9987 0.0000 34956.3710 -53260.3966 306.2660 -88216.7676 -53077.3786 307.5453 -12372.4352 -224.9821 454808.5389 0.6446 0.0901 SMD 285200 -10.0632 -12.8005 4.99125 0 0 -171.283 PRESSURE: 285200 -11570.9 236.901 -12.1468 236.901 -11261.9 33.4636 -3.87306 52.5031 -13207 GPRESSURE: 285200 751.424 119.731 78.5429 46.386 832.452 13.9111 154.333 310.788 -899.181 PRESSAVG: 285200 528.041 -34.1016 -114.198 -34.1016 565.056 54.5983 -101.33 74.2564 -1128.98 GPRESSAVG: 285200 531.479 -40.2974 -96.0622 -28.7604 571.018 53.8782 -113.035 80.2976 -1132.59 ENERGY: 285200 6339.5133 12189.4569 5069.6144 236.4652 -113446.1368 1235.8378 1.1924 0.0000 35148.7356 -53225.3212 307.9514 -88374.0568 -53040.6864 307.7774 -12013.2740 228.2314 454311.1123 -11.9622 -10.0311 SMD 285300 -10.5697 -12.6837 5.30288 0 0 -193.004 PRESSURE: 285300 -12370.4 103.946 -28.677 103.946 -11528.4 -24.5705 -23.2437 -9.42409 -13564.9 GPRESSURE: 285300 156.806 -11.003 -78.651 24.2059 621.197 -137.324 82.3365 -32.2061 -1261.81 PRESSAVG: 285300 522.577 30.9876 -49.8964 30.9876 665.681 68.9778 -43.1488 84.2187 -1166.91 GPRESSAVG: 285300 522.686 33.0234 -59.5918 42.9614 660.284 65.6342 -21.8412 75.4627 -1163.13 ENERGY: 285300 6375.5716 12180.9264 5055.2820 251.7362 -113298.1012 953.6660 0.9860 0.0000 35267.3343 -53212.5988 308.9904 -88479.9331 -53029.8923 308.5249 -12487.8970 -161.2702 454081.5348 7.1152 6.6123 SMD 285400 -10.8708 -12.8093 5.62603 0 0 -215.526 PRESSURE: 285400 -11500.8 6.78908 18.261 6.78908 -11630.2 -1.26898 27.1392 19.1652 -13202.8 GPRESSURE: 285400 842.65 -247.003 6.84475 -259.017 490.178 3.18711 118.521 119.639 -1019.31 PRESSAVG: 285400 570.921 36.6134 21.2861 36.6134 707.91 45.0273 30.1194 61.5831 -1216.24 GPRESSAVG: 285400 571.884 31.6087 16.7585 23.7097 707.535 48.5497 18.9379 57.6238 -1217.07 ENERGY: 285400 6402.0377 12207.5192 5053.9348 250.2954 -113208.8602 1052.5948 1.9473 0.0000 35022.1781 -53218.3530 306.8425 -88240.5311 -53037.6558 308.6398 -12111.2555 104.5060 454443.8180 20.8637 20.7834 SMD 285500 -10.8308 -12.7836 4.91678 0 0 -166.317 PRESSURE: 285500 -10934.4 -363.308 -116.461 -363.308 -10813.1 -101.809 -112.278 -77.7884 -13136.1 GPRESSURE: 285500 1442.95 -107.568 18.911 -207.895 1262.53 14.8912 5.4788 -53.3225 -877.167 PRESSAVG: 285500 680.155 -120.076 -41.9487 -120.076 510.58 -19.5181 -33.6076 4.64432 -1245.06 GPRESSAVG: 285500 673.568 -107.034 -32.345 -119.689 515.107 -21.5772 -34.1845 6.32223 -1241.38 ENERGY: 285500 6370.6284 12126.9117 4987.3533 241.5620 -113836.5466 1324.5277 2.7957 0.0000 35575.0395 -53207.7282 311.6864 -88782.7677 -53017.5232 309.4417 -11627.8532 609.4396 453319.7401 -18.1069 -17.5674 SMD 285600 -10.6796 -13.0389 4.70743 0 0 -151.842 PRESSURE: 285600 -11784.9 -56.5385 79.1379 -56.5385 -11880 280.648 73.0938 303.492 -14059.5 GPRESSURE: 285600 372.467 45.1057 98.0365 98.2697 117.036 153.707 -121.775 126.232 -1868.06 PRESSAVG: 285600 726.507 -164.113 -61.1464 -164.113 581.263 -4.92406 -66.1498 15.7039 -1229.54 GPRESSAVG: 285600 730.677 -171.501 -52.5957 -152.762 574.016 -8.66213 -67.9136 20.2749 -1228.33 ENERGY: 285600 6404.5246 12223.3489 5055.6989 257.1890 -113216.8416 892.7378 2.3271 0.0000 35203.8339 -53177.1814 308.4341 -88381.0154 -52990.2272 309.6815 -12574.8225 -459.5198 455068.1451 26.0757 25.4543 SMD 285700 -10.883 -12.8905 4.49915 0 0 -137.44 PRESSURE: 285700 -11328.2 -210.72 -310.911 -210.72 -11234 78.8525 -310.32 104.722 -13844.4 GPRESSURE: 285700 1036.14 -60.804 -302.877 -69.1437 772.27 -177.015 -355.583 -268.906 -1669.32 PRESSAVG: 285700 601.91 -153.745 -26.0921 -153.745 649.831 72.966 -29.0427 96.1168 -1266.45 GPRESSAVG: 285700 602.254 -155.589 -33.6346 -161.623 653.766 79.7502 -26.6257 87.8193 -1264.01 ENERGY: 285700 6304.7103 12227.4928 5046.0080 248.1902 -113699.1887 1434.3496 3.0803 0.0000 35315.0525 -53120.3048 309.4085 -88435.3574 -52934.7308 309.5867 -12135.5210 46.3638 454297.0619 -4.9035 -2.6632 SMD 285800 -11.0343 -12.7278 4.43545 0 0 -133.084 PRESSURE: 285800 -11608.1 -363.925 -167.79 -363.925 -11499.7 287.386 -164.376 311.715 -13434.3 GPRESSURE: 285800 770.031 -108.04 -54.0808 -281.803 435.235 199.034 -125.56 77.8361 -1037.81 PRESSAVG: 285800 548.406 -158.173 -120.3 -158.173 735.67 90.9043 -116.933 117.565 -1195.42 GPRESSAVG: 285800 551.869 -158.617 -125.962 -157.285 738.347 90.0364 -118.989 128.891 -1197.98 ENERGY: 285800 6303.9466 12286.3049 5026.5695 246.5422 -113489.7558 1157.5156 2.1931 0.0000 35365.2530 -53101.4310 309.8484 -88466.6839 -52910.3059 309.6146 -12180.6898 55.8193 454616.9453 29.5508 30.7461 SMD 285900 -10.798 -12.846 4.8589 0 0 -162.574 PRESSURE: 285900 -11335.3 -332.425 0.47236 -332.425 -11482.7 10.1547 0.297493 29.8824 -13557.3 GPRESSURE: 285900 995.696 -42.2125 -8.05363 -178.078 741.563 88.7302 2.69229 140.235 -1063.94 PRESSAVG: 285900 604.875 -171.446 -36.4745 -171.446 543.882 25.4134 -35.9386 49.0111 -1173.53 GPRESSAVG: 285900 598.902 -163.229 -39.1171 -176.163 555.268 38.6845 -22.3793 42.2903 -1174.55 ENERGY: 285900 6376.5280 12357.8267 5098.4337 271.3265 -113654.0177 1413.7448 1.1799 0.0000 35193.8336 -52941.1444 308.3465 -88134.9780 -52765.0394 309.4032 -12125.1077 224.4412 454510.7373 -8.2576 -6.7918 SMD 286000 -10.8597 -12.5634 5.10471 0 0 -179.722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 286000 -11120 -514.554 173.369 -514.554 -11215.4 379.763 170.683 399.463 -12706.8 GPRESSURE: 286000 1092.55 -442.031 -22.9861 -368.421 1147.47 202.77 65.8818 210.205 -591.491 PRESSAVG: 286000 623.414 -149.356 -86.6352 -149.356 572.212 156.342 -89.7402 177.077 -1165.07 GPRESSAVG: 286000 624.06 -148.01 -72.7419 -144.322 560.025 144.062 -102.088 179.005 -1161.03 TIMING: 286000 CPU: 6634.16, 0.023139/step Wall: 6634.16, 0.023139/step, 36.7268 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 286000 6416.5561 12215.5925 5043.1665 250.7169 -113477.9833 1318.1427 0.8116 0.0000 35315.4080 -52917.5889 309.4116 -88232.9969 -52736.8356 309.4826 -11680.7307 549.5116 453755.7186 10.1862 7.6852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 286000 WRITING COORDINATES TO DCD FILE AT STEP 286000 WRITING COORDINATES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART VELOCITIES SMD 286100 -10.6323 -12.1261 4.84812 0 0 -161.964 PRESSURE: 286100 -12529.1 103.67 101.228 103.67 -11928.3 513.738 98.2408 529.509 -13181.9 GPRESSURE: 286100 -4.53832 4.81254 52.8707 -124.931 319.714 290.792 83.2622 487.105 -1180.11 PRESSAVG: 286100 551.435 -155.406 3.86173 -155.406 599.311 153.727 0.847367 170.43 -1057.94 GPRESSAVG: 286100 549.875 -167.372 -5.95883 -153.548 594.076 154.418 1.68395 168.832 -1059.38 ENERGY: 286100 6337.0516 12275.2418 5043.3860 248.2017 -113264.4917 1071.8421 0.5296 0.0000 35185.7317 -53102.5071 308.2755 -88288.2388 -52917.1720 309.4932 -12546.4246 -288.3121 453895.8634 30.9339 28.1914 SMD 286200 -10.7296 -12.1387 4.94788 0 0 -168.965 PRESSURE: 286200 -11375.8 -11.9284 -251.851 -11.9284 -11657.1 275.936 -256.355 291.752 -13147.5 GPRESSURE: 286200 780.179 -4.68268 -51.6553 -72.3694 659.138 92.1309 -88.1157 432.019 -952.399 PRESSAVG: 286200 657.058 -1.6934 -78.8007 -1.6934 553.947 145.625 -82.7292 159.688 -1167.07 GPRESSAVG: 286200 661.502 -5.46229 -83.5706 -10.1609 558.708 149.549 -91.226 147.258 -1169.78 ENERGY: 286200 6453.5981 12272.8700 5049.1119 252.5749 -113571.1891 1347.7667 0.5217 0.0000 35150.2275 -53044.5182 307.9644 -88194.7457 -52867.7783 308.8857 -12060.1625 162.3061 454659.4052 14.6436 16.8090 SMD 286300 -10.883 -12.4894 5.15184 0 0 -183.205 PRESSURE: 286300 -11756.9 -279.092 -308.223 -279.092 -11848.2 9.89852 -315.425 38.5359 -13721.6 GPRESSURE: 286300 311.455 -207.294 -42.3097 -271.125 517.192 -47.4817 -238.908 75.1725 -1623.55 PRESSAVG: 286300 525.227 -69.4112 -73.7507 -69.4112 630.451 123.561 -82.1803 146.664 -1210.92 GPRESSAVG: 286300 523.17 -58.2635 -73.9672 -73.6721 632.806 118.353 -70.021 155.554 -1207.01 ENERGY: 286300 6415.0827 12255.3981 5125.6366 245.8305 -113158.2917 932.7212 2.0806 0.0000 35201.4233 -52980.1188 308.4130 -88181.5421 -52808.2337 310.2294 -12442.2405 -264.9674 456767.1921 -18.4127 -17.0100 SMD 286400 -11.0106 -12.7835 5.42293 0 0 -202.109 PRESSURE: 286400 -12073.1 -36.112 -27.0267 -36.112 -11904.3 23.1348 -29.4715 43.9825 -13448.9 GPRESSURE: 286400 176.079 -19.8313 -13.5569 -81.5202 473.565 -11.3088 -40.7703 -108.993 -1396.98 PRESSAVG: 286400 528.156 -153.339 10.7185 -153.339 491.602 133.608 4.56185 156.658 -1141.39 GPRESSAVG: 286400 530.273 -153.705 22.0847 -142.693 489.012 138.14 -7.65013 163.802 -1145.26 ENERGY: 286400 6337.4681 12252.2226 5076.5020 263.5780 -113256.1673 1100.4142 1.0372 0.0000 35183.7358 -53041.2094 308.2580 -88224.9452 -52859.1467 309.2414 -12475.4279 -249.1125 456284.8067 -40.5432 -41.9917 SMD 286500 -10.9802 -12.7368 5.50363 0 0 -207.786 PRESSURE: 286500 -10893.6 35.2644 -281.223 35.2644 -11869.7 171.743 -277.464 189.74 -13331.2 GPRESSURE: 286500 797.992 -42.9646 -378.247 26.6501 529.83 -8.61601 -359.265 113.262 -1173.91 PRESSAVG: 286500 570.466 -55.9835 -77.3529 -55.9835 600.193 145.539 -76.9841 160.991 -1133.52 GPRESSAVG: 286500 564.336 -57.0615 -91.3689 -62.8782 605.991 144.129 -67.0883 159.907 -1134.94 ENERGY: 286500 6326.9233 12356.4399 5098.0331 256.7661 -113497.8201 1176.3962 1.7556 0.0000 35263.1917 -53018.3142 308.9542 -88281.5059 -52834.9631 308.8133 -12031.5276 51.3032 455957.7081 12.3783 11.7949 SMD 286600 -10.2664 -12.7099 5.35607 0 0 -197.603 PRESSURE: 286600 -11290 -9.12236 -187.579 -9.12236 -11996.7 264.973 -184.483 283.626 -13404.4 GPRESSURE: 286600 783.612 -17.4562 -107.848 -168.276 236.005 31.4669 -117.652 87.7953 -1276.14 PRESSAVG: 286600 658.442 -67.3392 -49.1487 -67.3392 583.776 116.496 -45.3804 135.886 -1231.94 GPRESSAVG: 286600 663.017 -67.6262 -38.9903 -77.1024 580.156 109.353 -34.6999 143.084 -1223.57 ENERGY: 286600 6326.8039 12200.5104 5068.2142 256.2060 -113470.2532 1326.0657 0.7939 0.0000 35326.4717 -52965.1874 309.5086 -88291.6591 -52781.0199 309.4596 -12230.3672 -85.5064 455272.2976 3.4262 6.5338 SMD 286700 -9.84596 -12.3592 5.42661 0 0 -202.573 PRESSURE: 286700 -11257.2 220.713 -105.824 220.713 -11278.6 133.015 -97.5677 140.754 -13256.9 GPRESSURE: 286700 1183.08 -46.0864 14.8932 -12.525 928.753 65.0051 135.525 18.3513 -995.501 PRESSAVG: 286700 615.839 -27.4664 -53.7082 -27.4664 557.217 10.8 -48.3421 25.6945 -1194.72 GPRESSAVG: 286700 624.048 -46.5653 -54.6546 -19.8517 560.502 19.5424 -49.5942 17.475 -1198.11 ENERGY: 286700 6324.7426 12210.3639 5043.8768 225.9981 -113451.7210 1329.7705 0.7332 0.0000 35422.1737 -52894.0624 310.3471 -88316.2360 -52709.4982 309.8423 -11930.9129 372.1100 455398.3789 -7.2207 -4.5210 SMD 286800 -9.37486 -12.1137 5.0795 0 0 -178.526 PRESSURE: 286800 -12132.6 108.164 -420.14 108.164 -12057.6 80.285 -419.986 87.5471 -13842.7 GPRESSURE: 286800 235.18 -176.476 -121.131 -303.115 25.8683 -82.797 -159.309 99.0487 -1507.98 PRESSAVG: 286800 545.295 -41.2846 -73.7765 -41.2846 663.281 42.1044 -68.1593 49.8805 -1137.06 GPRESSAVG: 286800 537.062 -16.1926 -69.1759 -35.7549 663.909 33.7801 -70.3205 48.7905 -1141.59 ENERGY: 286800 6307.5292 12331.2166 5103.2333 258.2414 -113190.6413 946.0813 1.6034 0.0000 35368.6225 -52874.1137 309.8779 -88242.7361 -52686.3997 309.8773 -12677.6452 -415.6426 456327.1607 23.8378 19.7946 SMD 286900 -9.67447 -12.1311 4.8858 0 0 -165.138 PRESSURE: 286900 -11713 -163.504 -488.823 -163.504 -11848.8 -62.8838 -492.357 -45.3814 -14092.1 GPRESSURE: 286900 683.71 -407.607 176.532 -353.692 449.867 215.202 -252.812 138.464 -1523.3 PRESSAVG: 286900 649.987 -105.294 -79.7389 -105.294 495.024 20.3603 -82.9251 31.2276 -1309.05 GPRESSAVG: 286900 646.286 -116.374 -80.2618 -116.496 488.152 22.4889 -81.5246 37.6662 -1301.9 ENERGY: 286900 6380.8276 12281.9612 5112.5537 248.4985 -113025.8683 879.4333 1.4234 0.0000 35235.1829 -52885.9876 308.7088 -88121.1706 -52706.5819 309.6253 -12551.2907 -129.9078 455364.2703 -54.6809 -55.8214 SMD 287000 -9.95279 -12.5261 5.13009 0 0 -182.18 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 287000 -11929.7 -158.646 -983.307 -158.646 -11723.6 116.08 -987.728 136.916 -13508.1 GPRESSURE: 287000 496.349 -37.5837 -419.401 -268.861 578.988 11.1046 -541.747 107.058 -1179.36 PRESSAVG: 287000 648.432 -56.1578 -144.325 -56.1578 610.628 -23.7102 -149.009 -4.13693 -1242.05 GPRESSAVG: 287000 648.437 -45.3628 -142.495 -48.3865 611.544 -29.6375 -150.669 -0.0355888 -1245.21 TIMING: 287000 CPU: 6657.37, 0.0232136/step Wall: 6657.37, 0.0232136/step, 36.8388 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 287000 6455.9786 12168.7437 5063.5516 248.1909 -113035.7156 1036.9329 1.2363 0.0000 35283.7843 -52777.2974 309.1346 -88061.0818 -52594.9165 310.0955 -12387.1488 -34.6737 454384.2596 5.6699 4.9253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 287000 WRITING COORDINATES TO DCD FILE AT STEP 287000 WRITING COORDINATES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART VELOCITIES SMD 287100 -10.4232 -12.7685 5.15111 0 0 -183.71 PRESSURE: 287100 -11476.5 -128.716 129.54 -128.716 -11364.9 254.365 130.133 270.618 -13456.8 GPRESSURE: 287100 682.677 -24.8484 336.753 -20.3692 720.659 27.4561 86.2775 151.657 -1074.89 PRESSAVG: 287100 611.825 -165.265 -156.781 -165.265 574.188 -102.925 -159.076 -80.8855 -1276.34 GPRESSAVG: 287100 603.132 -171.132 -165.609 -162.331 581.199 -97.3152 -164.051 -85.5945 -1284.1 ENERGY: 287100 6403.2362 12347.6685 5115.2602 241.9888 -113224.8588 1027.0913 2.2176 0.0000 35274.2043 -52813.1919 309.0506 -88087.3961 -52636.3598 310.0794 -12099.4319 109.4807 453552.6588 -30.1105 -33.2553 SMD 287200 -11.111 -12.8662 5.09879 0 0 -180.144 PRESSURE: 287200 -11585.2 -213.974 -298.429 -213.974 -12020.4 56.2612 -298.643 71.8599 -13965.9 GPRESSURE: 287200 469.313 -193.431 -141.363 -213.57 292.106 -17.5109 -226.22 141.532 -1667.86 PRESSAVG: 287200 580.111 -102.762 -151.035 -102.762 743.227 50.8667 -148.774 65.544 -1213.38 GPRESSAVG: 287200 588.116 -107.895 -135.251 -101.182 740.571 45.9922 -151.223 59.0317 -1216.52 ENERGY: 287200 6406.9360 12345.8044 5085.9005 240.1262 -112989.2205 820.6513 1.4477 0.0000 35396.2664 -52692.0880 310.1201 -88088.3544 -52509.8554 311.2608 -12523.8351 -302.1480 454077.7367 36.6534 37.3874 SMD 287300 -11.2119 -13.2351 4.9167 0 0 -167.562 PRESSURE: 287300 -10526.6 -99.0367 -359.182 -99.0367 -11015.4 -263.276 -360.047 -248.557 -12147.1 GPRESSURE: 287300 1129.24 26.7272 -141.501 47.1037 1257.67 108.324 -187.747 -51.0996 -389.93 PRESSAVG: 287300 648.969 -109.617 -146.591 -109.617 601.682 -175.918 -146.452 -161.696 -1272.15 GPRESSAVG: 287300 644.592 -102.562 -154.148 -108.37 599.503 -168.635 -141.524 -157.637 -1261.43 ENERGY: 287300 6278.0130 12269.7364 5095.5828 231.4461 -113277.4480 1282.1903 1.9508 0.0000 35408.6481 -52709.8806 310.2286 -88118.5287 -52524.7262 310.9486 -11229.6862 665.6617 453433.2867 -7.1655 -5.7784 SMD 287400 -11.3835 -13.8574 4.65761 0 0 -149.631 PRESSURE: 287400 -11670.2 -543.529 -448.846 -543.529 -11369.2 -128.735 -451.44 -113.201 -13354.1 GPRESSURE: 287400 397.632 -490.762 -217.588 -136.334 927.151 12.5319 -139.648 -137.42 -1259.2 PRESSAVG: 287400 619.124 -3.995 -111.172 -3.995 622.008 -36.0458 -111.772 -20.3868 -1170.74 GPRESSAVG: 287400 622.191 -3.05416 -125.45 -2.37611 627.562 -32.4042 -106.992 -24.9219 -1171.23 ENERGY: 287400 6376.0617 12351.3352 5105.4508 230.2702 -113064.2436 1005.9385 3.0179 0.0000 35198.9655 -52793.2037 308.3914 -87992.1692 -52612.2769 310.5716 -12131.1544 21.8613 454419.4992 23.4637 26.1744 SMD 287500 -11.3764 -13.9338 4.69745 0 0 -152.468 PRESSURE: 287500 -11830 25.3896 182.684 25.3896 -12053.2 -203 183.446 -190.494 -12890.8 GPRESSURE: 287500 271.429 29.8185 392.238 12.4094 511.306 -35.9253 370.092 -110.864 -994.757 PRESSAVG: 287500 646.351 -86.2313 -52.116 -86.2313 538.657 -17.5165 -52.884 -1.67563 -1124.6 GPRESSAVG: 287500 651.081 -91.004 -55.8725 -83.5186 541.175 -15.2941 -57.3058 -0.487822 -1126.31 ENERGY: 287500 6339.2854 12385.4029 4984.0140 242.7381 -112735.7322 891.8573 2.0407 0.0000 35043.3551 -52847.0386 307.0281 -87890.3937 -52658.8425 309.5026 -12257.9745 -70.6741 455497.1264 20.1371 21.9829 SMD 287600 -11.2663 -13.6034 4.72025 0 0 -154.122 PRESSURE: 287600 -11158.7 -113.171 206.251 -113.171 -11744.3 -206.429 206.269 -189.089 -13135.4 GPRESSURE: 287600 836.498 -53.7701 299.332 -93.2916 739.483 -218.122 313.098 -131.055 -1150.66 PRESSAVG: 287600 507.418 -224.622 -14.9346 -224.622 550.731 -68.9977 -15.2647 -52.8719 -1068.58 GPRESSAVG: 287600 507.016 -231.704 -9.58318 -226.403 540.811 -70.6924 -15.9666 -54.1561 -1070.63 ENERGY: 287600 6250.2261 12270.9333 5076.9608 215.2010 -113141.8005 1151.5191 2.0348 0.0000 35303.2269 -52871.6985 309.3049 -88174.9254 -52688.1376 309.4018 -12012.8108 141.7750 455694.2248 -3.4767 -7.6026 SMD 287700 -11.194 -13.6161 5.16847 0 0 -185.333 PRESSURE: 287700 -11849.9 -389.906 -243.655 -389.906 -12579 -496.116 -246.769 -471.413 -13813.9 GPRESSURE: 287700 58.8199 -287.863 -101.464 -495.719 95.9581 -516.422 -180.621 -459.161 -1611.83 PRESSAVG: 287700 677.268 -111.81 -46.8181 -111.81 587.924 -90.6149 -47.5148 -69.3981 -1199.95 GPRESSAVG: 287700 668.785 -110.74 -34.9595 -121.073 586.053 -96.1029 -47.9121 -74.9786 -1199.22 ENERGY: 287700 6259.1667 12359.8564 5040.0515 242.7540 -113169.3825 1070.6210 2.5214 0.0000 35196.8739 -52997.5376 308.3731 -88194.4115 -52809.3976 310.1713 -12747.5886 -485.6835 455270.1664 21.7477 18.5385 SMD 287800 -10.9012 -13.6684 4.87446 0 0 -164.975 PRESSURE: 287800 -11475.4 -524.033 -551.17 -524.033 -11527 0.91873 -555.513 21.5358 -13381.4 GPRESSURE: 287800 612.143 -389.967 -175.21 -477.058 689.689 -26.3346 -206.771 -39.3815 -840.967 PRESSAVG: 287800 608.075 -146.814 -90.0471 -146.814 558.508 14.8883 -93.5207 37.0845 -1166.64 GPRESSAVG: 287800 616.833 -149.445 -90.4342 -141.477 563.322 22.2345 -101.634 42.791 -1167.63 ENERGY: 287800 6358.4044 12263.0074 5058.8522 250.9143 -113449.7215 1161.4726 2.1651 0.0000 35243.0845 -53111.8210 308.7780 -88354.9055 -52927.0836 309.6028 -12127.9280 153.6217 455379.9335 -0.0190 4.1735 SMD 287900 -10.9625 -13.4629 4.76552 0 0 -157.476 PRESSURE: 287900 -11267.6 -464.676 -258.372 -464.676 -10996.7 317.512 -255.349 336.113 -13686.4 GPRESSURE: 287900 816.801 -343.433 15.7643 -300.57 811.81 258.667 -195.896 210.058 -1422.05 PRESSAVG: 287900 652.215 -166.306 -67.8294 -166.306 509.558 -13.0406 -70.2727 3.83038 -1120.65 GPRESSAVG: 287900 646.623 -147.632 -71.5044 -171.749 506.183 -27.4629 -66.8395 3.72228 -1125.71 ENERGY: 287900 6322.0055 12201.3285 4955.7199 245.0880 -113349.4057 1109.7036 1.2531 0.0000 35362.5543 -53151.7528 309.8247 -88514.3071 -52965.6428 309.1962 -11983.5936 68.8528 455534.2660 13.7077 9.0330 SMD 288000 -11.2652 -13.8103 4.99086 0 0 -173.201 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 288000 -11731.2 -347.787 26.6706 -347.787 -11704.1 -249.275 31.1673 -219.992 -13819.7 GPRESSURE: 288000 238.417 -408.758 -132.955 -413.327 244.931 -277.709 61.6444 -181.151 -1705.23 PRESSAVG: 288000 718.986 -145.812 10.2979 -145.812 579.907 -107.952 15.4531 -83.654 -1349.15 GPRESSAVG: 288000 727.838 -154.61 8.4424 -131.89 587.279 -98.0276 20.0829 -83.1452 -1350.57 TIMING: 288000 CPU: 6680.6, 0.0232262/step Wall: 6680.6, 0.0232262/step, 36.8522 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 288000 6280.0924 12205.4715 5064.5023 257.5599 -113264.6556 869.6603 2.0619 0.0000 35290.2430 -53295.0644 309.1912 -88585.3074 -53109.0125 308.8692 -12418.3557 -407.2949 454911.2733 -16.7536 -11.8170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 288000 WRITING COORDINATES TO DCD FILE AT STEP 288000 WRITING COORDINATES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART VELOCITIES SMD 288100 -10.8796 -13.9447 5.06306 0 0 -178.287 PRESSURE: 288100 -11909.2 99.1941 53.1267 99.1941 -11676.7 69.72 56.3051 99.2898 -13926.5 GPRESSURE: 288100 266.479 35.9501 206.097 -183.652 466.803 -175.611 62.8846 33.5095 -1649.36 PRESSAVG: 288100 647.367 -69.0029 87.0564 -69.0029 688.389 -40.8974 90.5981 -14.0289 -1277.11 GPRESSAVG: 288100 647.558 -73.0042 88.8122 -79.1574 687.489 -42.6368 79.1356 -15.3282 -1266.88 ENERGY: 288100 6315.4957 12247.3513 5044.3555 251.9010 -113366.5938 1041.4113 2.5789 0.0000 35165.0567 -53298.4434 308.0944 -88463.5001 -53104.4294 308.7220 -12504.1214 -305.3588 454826.3794 19.5500 22.7234 SMD 288200 -10.7969 -13.7613 4.568 0 0 -143.96 PRESSURE: 288200 -11237.1 -299.526 -97.7748 -299.526 -11708.7 -285.801 -89.0464 -262.249 -13070.3 GPRESSURE: 288200 778.595 -251.74 42.6384 -226.765 671.067 -372.436 65.06 -134.894 -1040.41 PRESSAVG: 288200 722.264 -69.6696 52.246 -69.6696 647.623 -12.3044 57.7712 12.366 -1405.43 GPRESSAVG: 288200 717.966 -65.0582 55.7222 -70.2288 650.49 -8.70016 70.5884 13.548 -1406.84 ENERGY: 288200 6343.3677 12215.8695 5089.1227 232.9507 -113321.8874 1026.6674 2.3566 0.0000 35087.5317 -53324.0210 307.4151 -88411.5527 -53133.8656 308.0302 -12005.3604 136.4162 454722.9744 -11.8469 -12.7962 LDB: ============= START OF LOAD BALANCING ============== 6729.6 LDB: ============== END OF LOAD BALANCING =============== 6729.6 SMD 288300 -11.0515 -13.6024 4.86408 0 0 -164.602 PRESSURE: 288300 -11482.6 -208.423 317.681 -208.423 -11476.3 87.0796 323.401 107.758 -13336.6 GPRESSURE: 288300 917.055 -285.701 285.144 -157.725 793.117 -15.5239 222.283 -13.4016 -1014.2 PRESSAVG: 288300 628.994 -164.264 34.1489 -164.264 604.891 7.57288 41.4625 30.1501 -1205.01 GPRESSAVG: 288300 630.121 -160.621 20.7998 -161.096 604.002 8.40599 43.768 33.7309 -1209.56 ENERGY: 288300 6316.2602 12072.4677 5048.7939 251.7704 -113412.3259 1198.5833 1.5014 0.0000 35095.2986 -53427.6504 307.4832 -88522.9490 -53247.6075 308.4924 -12098.5264 231.9911 454789.3773 9.6266 8.1884 LDB: ============= START OF LOAD BALANCING ============== 6731.92 LDB: TIME 6731.92 LOAD: AVG 1.54388 MAX 1.61805 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26196 LDB: TIME 6731.92 LOAD: AVG 1.54388 MAX 1.61805 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26196 LDB: ============== END OF LOAD BALANCING =============== 6731.92 SMD 288400 -11.5226 -13.5424 5.27657 0 0 -193.33 PRESSURE: 288400 -12037.6 -81.2838 245.98 -81.2838 -11653.3 133.43 255.423 153.545 -13855 GPRESSURE: 288400 429.138 -241.044 75.6729 35.977 731.931 -24.1858 -102.192 94.5926 -1443.99 PRESSAVG: 288400 656.935 -190.13 52.0342 -190.13 594.699 -11.408 56.4313 6.01168 -1275.76 GPRESSAVG: 288400 654.072 -182.014 62.7595 -194.609 591.236 -18.1111 40.9323 11.0628 -1264.99 ENERGY: 288400 6359.8545 12066.8699 5060.1519 257.2244 -113511.5101 1203.9868 2.1625 0.0000 35124.6163 -53436.6438 307.7400 -88561.2600 -53243.3444 307.6604 -12515.2881 -94.3084 454862.5998 -8.0423 -6.5601 SMD 288500 -10.8159 -13.7441 5.18727 0 0 -187.195 PRESSURE: 288500 -11683.4 -232.613 119.742 -232.613 -11721.6 235.287 128.926 255.906 -12839.8 GPRESSURE: 288500 713.16 -172.113 99.6744 -163.413 861.004 144.168 -125.642 194.421 -847.365 PRESSAVG: 288500 565.055 -233.985 176.97 -233.985 599.41 106.057 188.807 128.216 -1182.9 GPRESSAVG: 288500 569.173 -238.911 180.648 -236.017 588.438 110.112 193.719 117.602 -1195.18 ENERGY: 288500 6286.8080 12121.4713 5114.5534 256.6279 -113572.9673 1226.8735 2.8555 0.0000 35011.7207 -53552.0571 306.7509 -88563.7778 -53367.1849 307.7425 -12081.6091 242.2661 454473.3627 -6.1460 -12.5223 SMD 288600 -10.3497 -13.2575 4.79192 0 0 -159.796 PRESSURE: 288600 -12097.2 -558.514 298.705 -558.514 -11789.6 -68.7294 307.295 -34.9803 -13458.8 GPRESSURE: 288600 233.449 -345.551 114.318 -335.7 505.694 5.57915 211.53 -10.017 -1512.51 PRESSAVG: 288600 593.815 -201.313 24.2355 -201.313 646.554 -0.369977 31.1511 26.9233 -1183.61 GPRESSAVG: 288600 582.31 -206.047 17.0148 -198.909 659.353 3.26819 39.6436 25.6405 -1180.03 ENERGY: 288600 6293.6140 12208.1343 5116.1240 239.7968 -113873.1037 1337.3193 3.3696 0.0000 35244.4789 -53430.2666 308.7902 -88674.7455 -53241.8308 308.6119 -12448.5412 -257.7906 454125.5259 18.9203 20.5429 SMD 288700 -10.4415 -12.1358 5.01805 0 0 -175.577 PRESSURE: 288700 -12008.9 -261.53 33.0956 -261.53 -11515.6 22.9561 36.5395 51.787 -12727.6 GPRESSURE: 288700 385.574 -54.0803 66.2815 -73.0235 504.794 48.4324 -93.0135 48.8249 -827.626 PRESSAVG: 288700 504.504 -236.142 88.2373 -236.142 564.526 94.065 93.9879 127.838 -1124.8 GPRESSAVG: 288700 513.861 -233.362 93.0623 -226.69 559.261 89.8088 93.7958 143.023 -1123.88 ENERGY: 288700 6268.9338 12267.8268 5056.2527 259.5756 -113662.0937 1219.7074 3.1022 0.0000 35206.6889 -53380.0063 308.4591 -88586.6951 -53192.9468 308.6058 -12084.0107 20.9141 454256.5763 -18.5911 -16.9204 SMD 288800 -9.73914 -12.026 5.27371 0 0 -193.409 PRESSURE: 288800 -12597.5 -241.883 429.093 -241.883 -11401.6 182.987 421.826 207.437 -13003.8 GPRESSURE: 288800 244.752 -89.5147 221.287 61.2033 886.938 65.0049 231.326 140.499 -858.733 PRESSAVG: 288800 478.458 -145.73 170.632 -145.73 606.359 -103.838 169.327 -77.556 -969.107 GPRESSAVG: 288800 482.945 -149.575 155.209 -144.861 610.228 -109.125 163.935 -83.2393 -973.473 ENERGY: 288800 6306.8155 12194.0658 5072.5824 247.0220 -113621.9013 1248.5677 2.4915 0.0000 35188.5181 -53361.8383 308.2999 -88550.3564 -53173.9624 308.7082 -12334.3399 90.9859 452740.8249 38.5702 39.9001 SMD 288900 -10.0212 -12.3117 5.19159 0 0 -187.774 PRESSURE: 288900 -12053.6 -380.278 252.462 -380.278 -11284.7 -178.742 232.819 -146.791 -13352.7 GPRESSURE: 288900 145.549 -98.6554 249.059 -29.9039 815.061 -197.861 342.524 -105.145 -1266.63 PRESSAVG: 288900 481.404 -73.9948 223.881 -73.9948 625.711 -20.4578 211.224 5.44829 -1086.26 GPRESSAVG: 288900 468.83 -80.8546 234.817 -79.6009 620.762 -19.4424 215.691 13.9515 -1084.92 ENERGY: 288900 6410.3445 12253.1234 5110.3191 249.5686 -113419.6669 989.9206 3.4297 0.0000 35047.7522 -53355.2086 307.0666 -88402.9609 -53177.5188 308.8854 -12230.3454 -102.0063 453709.3979 6.9532 1.5586 SMD 289000 -10.4631 -12.1657 4.92191 0 0 -169.106 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 289000 -11557.8 -273.164 313.633 -273.164 -11061.8 -194.211 308.356 -156.201 -13111.7 GPRESSURE: 289000 844.506 -175.231 372.511 -164.802 1098.55 -58.5891 203.749 -81.0484 -887.37 PRESSAVG: 289000 407.586 -213.244 185.636 -213.244 631.638 -84.8083 173.416 -50.6114 -1057.69 GPRESSAVG: 289000 410.069 -212.86 189.025 -207.662 639.04 -80.2303 172.952 -66.568 -1054.82 TIMING: 289000 CPU: 6703.74, 0.0231382/step Wall: 6703.74, 0.0231382/step, 36.7061 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 289000 6332.1094 12240.7295 5084.2968 242.9343 -113911.8781 1572.9220 3.6638 0.0000 35093.4554 -53341.7669 307.4670 -88435.2223 -53155.9816 308.6637 -11910.4486 351.8947 453467.9829 -6.1546 -1.9041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 289000 WRITING COORDINATES TO DCD FILE AT STEP 289000 WRITING COORDINATES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART VELOCITIES SMD 289100 -10.5246 -11.9676 5.03145 0 0 -176.786 PRESSURE: 289100 -11841.7 197.013 196.573 197.013 -11595.8 -207.554 196.276 -175.979 -13223.3 GPRESSURE: 289100 485.943 -29.6915 -58.8485 -80.7765 716.25 157.519 80.8975 -90.0415 -1437.37 PRESSAVG: 289100 378.944 -115.218 225.945 -115.218 656.796 -9.61932 221.179 25.0992 -1025.08 GPRESSAVG: 289100 374.262 -109.321 219.477 -125.52 650.577 -0.453366 214.003 20.5015 -1022.47 ENERGY: 289100 6415.0806 12345.7298 5041.6891 226.9437 -113438.6155 1137.1103 3.2544 0.0000 34933.4615 -53335.3461 306.0653 -88268.8076 -53150.5256 307.4135 -12220.2614 -78.3911 454709.1777 3.5537 0.7891 SMD 289200 -10.0934 -11.8212 4.9273 0 0 -169.619 PRESSURE: 289200 -12023.7 26.3293 404.315 26.3293 -11730.9 -156.049 405.864 -128.736 -13381 GPRESSURE: 289200 31.0754 -237.919 196.212 -169.678 586.827 -22.4154 225.516 -252.444 -1301.21 PRESSAVG: 289200 489.38 -74.7144 166.483 -74.7144 604.073 -78.6241 167.161 -48.9309 -1083 GPRESSAVG: 289200 490.287 -80.1407 171.363 -80.111 608.672 -87.3871 170.984 -39.402 -1087.28 ENERGY: 289200 6358.6217 12176.6667 5000.2336 248.6801 -113465.3837 1235.6457 2.9679 0.0000 35116.2839 -53326.2840 307.6670 -88442.5679 -53144.3563 308.0103 -12378.5157 -227.7694 455279.3369 3.4846 3.8917 SMD 289300 -10.3176 -12.6464 5.01662 0 0 -175.894 PRESSURE: 289300 -10817.8 178.76 260.325 178.76 -11068.9 204.295 260.126 227.532 -12963.7 GPRESSURE: 289300 1202.93 102.477 207.386 -119.855 958.104 30.4615 230.682 94.2158 -993.078 PRESSAVG: 289300 438.268 -116.809 147.102 -116.809 758.35 -63.1145 147.967 -36.1071 -1067.3 GPRESSAVG: 289300 449.544 -108.704 147.408 -119.667 757.2 -60.9405 142.957 -40.4495 -1065.12 ENERGY: 289300 6315.0048 12207.4890 5049.0819 262.4209 -113712.4753 1348.8224 1.9136 0.0000 35210.3617 -53317.3812 308.4913 -88527.7428 -53135.5331 308.4657 -11616.7996 389.3199 453760.5923 43.1060 47.2088 SMD 289400 -10.6421 -13.0529 5.28257 0 0 -194.442 PRESSURE: 289400 -11482.2 -124.61 162.675 -124.61 -11527.5 107.677 171.97 128.277 -13744.7 GPRESSURE: 289400 597.892 -112.306 34.3094 -140.14 521.561 -62.0115 121.415 145.194 -1518.17 PRESSAVG: 289400 456.42 -75.4322 70.3821 -75.4322 638.779 50.5387 77.3344 73.9178 -1158.25 GPRESSAVG: 289400 457.192 -73.5255 67.1086 -62.3659 638.461 36.703 81.9928 81.1562 -1155.91 ENERGY: 289400 6309.1305 12205.1856 5030.0499 262.2940 -113495.2155 1118.8261 1.8597 0.0000 35115.1992 -53452.6706 307.6575 -88567.8698 -53269.4801 308.2669 -12251.4475 -132.9071 454494.9412 -21.0171 -20.0862 SMD 289500 -10.712 -12.9314 5.60259 0 0 -216.746 PRESSURE: 289500 -11923.2 113.183 506.655 113.183 -11650.4 51.6226 512.833 70.6209 -13526.4 GPRESSURE: 289500 734.841 -129.555 331.728 11.2425 669.956 24.789 325.431 2.68654 -1081.13 PRESSAVG: 289500 496.412 5.01854 182.466 5.01854 626.39 -38.6889 190.89 -16.5883 -1128.65 GPRESSAVG: 289500 501.173 -10.4449 185.284 13.3589 626.229 -27.5345 187.003 -19.1426 -1134.28 ENERGY: 289500 6328.5128 12256.9996 5057.8894 235.2466 -113720.6394 1222.1555 1.2954 0.0000 35145.7424 -53472.7978 307.9251 -88618.5402 -53290.9177 307.4402 -12366.6876 107.8884 453668.7645 -1.9498 -2.2918 SMD 289600 -10.6693 -12.785 5.12413 0 0 -183.573 PRESSURE: 289600 -12009.3 207.889 125.075 207.889 -11861 217.363 118.568 234.032 -13482.3 GPRESSURE: 289600 342.441 216.547 116.805 250.168 639.731 -20.3277 18.6825 102.235 -1361.77 PRESSAVG: 289600 482.838 -51.8179 242.209 -51.8179 697.051 40.553 241.404 57.1141 -1160.7 GPRESSAVG: 289600 475.844 -49.6707 239.229 -59.1673 697.878 39.2727 249.977 60.2547 -1156.79 ENERGY: 289600 6279.1633 12153.9445 5065.4804 232.1098 -113504.1447 1236.2721 1.3309 0.0000 35022.9920 -53512.8517 306.8497 -88535.8437 -53320.7429 307.4021 -12450.8800 -126.5335 454109.3835 6.3977 5.6426 SMD 289700 -10.4783 -12.7676 4.61109 0 0 -147.996 PRESSURE: 289700 -11711.2 63.949 431.769 63.949 -11535.9 308.535 426.142 324.007 -13445.9 GPRESSURE: 289700 744.999 -28.1224 92.6082 227.168 773.029 264.209 93.5111 113.911 -1357.06 PRESSAVG: 289700 528.153 -59.3051 101.424 -59.3051 696.205 1.85246 94.8309 18.7301 -1177.93 GPRESSAVG: 289700 528.333 -54.0289 108.104 -69.1237 694.294 6.97354 88.1312 17.3724 -1179.77 ENERGY: 289700 6376.5707 12131.1690 4971.1589 273.3761 -113505.2553 1217.0603 1.2646 0.0000 34980.7724 -53553.8833 306.4798 -88534.6556 -53373.7835 307.6506 -12231.0098 53.6572 453471.3372 15.4755 14.2870 SMD 289800 -10.4012 -12.473 5.03889 0 0 -177.789 PRESSURE: 289800 -12170.3 -191.143 320.757 -191.143 -11516.2 -39.9014 318.024 -10.4425 -13768.3 GPRESSURE: 289800 421.356 -166.058 256.374 -216.038 588.959 -78.1434 143.285 -59.7633 -1255.26 PRESSAVG: 289800 624.256 -64.8847 61.4719 -64.8847 598.365 154.216 57.4831 177.436 -1239.87 GPRESSAVG: 289800 627.141 -66.1865 52.0487 -61.3528 599.715 149.396 64.1788 173.2 -1240.43 ENERGY: 289800 6299.7349 12231.4882 5043.8932 258.3970 -113479.9538 1155.2754 1.8450 0.0000 34969.2539 -53520.0662 306.3789 -88489.3201 -53336.6666 306.8232 -12484.9264 -81.6488 454929.0614 -5.7482 -4.5238 SMD 289900 -10.8791 -11.9658 5.05074 0 0 -178.682 PRESSURE: 289900 -12035.2 -53.2687 429.95 -53.2687 -11258.7 311.935 424.442 342.992 -13517.5 GPRESSURE: 289900 534.825 -15.5842 272.194 -31.1468 1081.56 15.5631 349.584 98.2345 -1064.9 PRESSAVG: 289900 539.662 -104.117 190.48 -104.117 676.958 -84.2383 188.024 -55.1425 -1173.2 GPRESSAVG: 289900 533.909 -99.1029 192.449 -98.8025 665.773 -81.2704 181.144 -57.1717 -1170.2 ENERGY: 289900 6308.0188 12193.2268 5044.3563 247.8005 -113779.6728 1352.6412 2.0315 0.0000 35148.7204 -53482.8772 307.9512 -88631.5976 -53302.5693 307.7556 -12270.4799 183.8310 451876.0661 14.4728 9.8290 SMDTITLE: TS CURRENT_POSITION FORCE SMD 290000 -11.1522 -12.3641 5.10306 0 0 -182.386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 290000 -12069.7 -7.36229 0.497892 -7.36229 -11958.1 -20.5497 -7.60392 3.62137 -13788.9 GPRESSURE: 290000 212.634 -49.6112 4.78029 -54.3963 217.531 -268.123 62.232 -70.3595 -1466.83 PRESSAVG: 290000 557.76 -10.6254 50.0582 -10.6254 694.865 -114.823 45.6535 -88.2331 -1270.84 GPRESSAVG: 290000 558.336 -11.1823 63.2284 -17.8161 704.188 -114.129 44.0876 -87.6649 -1275.46 TIMING: 290000 CPU: 6726.85, 0.023118/step Wall: 6726.85, 0.023118/step, 36.6677 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290000 6303.3937 12087.1216 5099.4996 244.5443 -113274.7489 933.6230 2.0109 0.0000 35077.9118 -53526.6440 307.3308 -88604.5558 -53339.9379 307.3842 -12605.5635 -345.5557 452937.6473 -6.0725 -4.3114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING COORDINATES TO DCD FILE AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES SMD 290100 -11.3054 -13.0321 5.24976 0 0 -192.649 PRESSURE: 290100 -11397.2 50.5108 145.73 50.5108 -11721.4 -0.145953 137.824 23.3653 -13608.2 GPRESSURE: 290100 500.28 193.787 160.837 226.914 320.366 -207.655 37.7532 -45.461 -1167.86 PRESSAVG: 290100 591.734 -83.1008 72.5791 -83.1008 489.911 -1.25117 67.5954 20.8978 -1070.01 GPRESSAVG: 290100 588.008 -84.6632 73.7991 -79.5841 503.257 0.762053 68.6348 23.6694 -1064.88 ENERGY: 290100 6350.6067 12110.0953 5048.1425 235.6411 -113139.3370 837.8736 1.6830 0.0000 34993.8937 -53561.4012 306.5947 -88555.2949 -53373.2823 306.8778 -12242.2483 -115.7398 453834.4385 3.8794 8.7953 SMD 290200 -10.7126 -12.7031 4.81428 0 0 -162.462 PRESSURE: 290200 -11733.8 205.34 395.238 205.34 -11694.1 -134.241 392.751 -100.581 -13497.8 GPRESSURE: 290200 592.023 277.199 245.494 249.066 518.351 -131.665 212.148 -145.37 -1063.38 PRESSAVG: 290200 597.628 21.4455 138.727 21.4455 647.007 -3.84758 132.02 22.007 -1296.62 GPRESSAVG: 290200 597.258 16.5815 126.495 30.8065 634.255 -12.6356 130.17 32.4287 -1293.89 ENERGY: 290200 6405.7275 12296.3431 5037.2351 249.2079 -113683.7414 1153.0164 2.0788 0.0000 34894.1866 -53645.9459 305.7212 -88540.1325 -53473.5122 307.2554 -12308.5585 15.6663 453395.5703 -17.3291 -20.7921 SMD 290300 -10.9159 -12.7099 4.87863 0 0 -167.002 PRESSURE: 290300 -11705.2 215.178 232.779 215.178 -12161.2 135.057 230.249 165.805 -13225.6 GPRESSURE: 290300 610.389 57.2784 95.7498 98.3898 516.386 32.2252 89.8761 27.0714 -987.402 PRESSAVG: 290300 638.687 46.1275 220.991 46.1275 487.959 -103.034 218.015 -69.6117 -1103.75 GPRESSAVG: 290300 646.536 44.4803 225.862 44.4579 490.512 -106.263 215.079 -80.8461 -1122.58 ENERGY: 290300 6379.7486 12146.7681 5079.7010 235.8087 -113483.7119 1114.6881 2.0332 0.0000 34892.9219 -53632.0423 305.7101 -88524.9643 -53450.1241 307.4804 -12363.9897 46.4579 452770.1567 7.6333 4.8224 SMD 290400 -11.464 -12.8374 5.34498 0 0 -199.473 PRESSURE: 290400 -11653.6 12.3283 142.328 12.3283 -11860.1 -191.354 141.028 -171.958 -13415.5 GPRESSURE: 290400 554.871 -3.69012 216.596 -0.0258803 626.008 -118.908 252.134 -121.182 -1245.89 PRESSAVG: 290400 589.572 13.1238 131.234 13.1238 514.304 21.0783 127.41 49.1698 -1154.48 GPRESSAVG: 290400 584.193 16.395 131.903 2.81242 520.495 32.0688 131.254 54.1634 -1149.97 ENERGY: 290400 6288.4295 12234.5266 5045.6408 266.7577 -113412.8687 1047.5644 1.9990 0.0000 34914.0544 -53613.8962 305.8952 -88527.9506 -53433.8586 306.6564 -12309.7114 -21.6693 452727.8645 -16.8694 -15.0924 SMD 290500 -11.2526 -12.5512 5.40028 0 0 -203.384 PRESSURE: 290500 -11922.8 -51.8085 148.733 -51.8085 -11606.4 -174.056 149.506 -149.669 -12865.1 GPRESSURE: 290500 533.983 16.0252 123.948 59.6144 661.802 -217.331 259.205 -213.377 -949.843 PRESSAVG: 290500 718.624 -73.5832 157.272 -73.5832 427.512 2.60493 158.879 24.6247 -1186.66 GPRESSAVG: 290500 721.66 -68.0572 155.342 -63.0271 425.633 1.15341 155.053 29.2402 -1178.42 ENERGY: 290500 6365.2420 12260.2192 5054.0752 250.6487 -113502.9116 1171.3424 3.3149 0.0000 34931.7037 -53466.3656 306.0499 -88398.0693 -53283.4020 307.2626 -12131.4463 81.9809 454077.2944 -13.5092 -10.3758 SMD 290600 -10.9817 -12.3688 5.2877 0 0 -195.632 PRESSURE: 290600 -11706.9 141.617 87.5426 141.617 -12248.9 5.61945 82.4672 28.2267 -13621.9 GPRESSURE: 290600 516.654 61.4282 158.094 -15.6332 308.609 -287.487 172.396 -289.858 -1345.52 PRESSAVG: 290600 599.346 63.8433 117.186 63.8433 546.769 73.3199 113.155 97.7358 -1134.15 GPRESSAVG: 290600 597.117 61.72 109.712 55.5777 545.184 70.3502 124.914 84.6101 -1143.73 ENERGY: 290600 6273.1596 12265.8926 5091.2846 228.9822 -113307.1045 948.6929 3.1351 0.0000 34992.6350 -53503.3226 306.5837 -88495.9575 -53315.5311 307.1761 -12525.9207 -173.4188 454084.9461 3.9898 -0.4761 SMD 290700 -10.8536 -12.5424 5.13474 0 0 -185.074 PRESSURE: 290700 -11186.7 -51.9552 -182.974 -51.9552 -11469 -1.71792 -188.569 11.4818 -12716.5 GPRESSURE: 290700 1077.57 -143.539 -30.0196 -83.6943 921.105 -26.953 -62.8238 38.9933 -510.977 PRESSAVG: 290700 594.055 -26.5076 21.0056 -26.5076 534.828 28.501 16.3033 43.3095 -1089.44 GPRESSAVG: 290700 591.762 -24.6216 18.7067 -26.2764 526.609 20.3269 16.2239 49.0942 -1088.13 ENERGY: 290700 6348.7069 12177.4076 5063.5859 246.1338 -113635.0216 1272.8234 2.6870 0.0000 35147.3385 -53376.3385 307.9391 -88523.6770 -53196.3006 307.6170 -11790.7737 495.8986 453219.3076 13.1472 10.0804 SMD 290800 -10.8716 -13.0762 5.16796 0 0 -187.452 PRESSURE: 290800 -12106.2 -381.756 -334.101 -381.756 -12169.4 -261.45 -330.935 -240.946 -13418.8 GPRESSURE: 290800 42.654 -376.388 -299.766 -449.676 8.46597 -118.342 -194.978 -91.3138 -1580.84 PRESSAVG: 290800 698.386 -71.5805 -15.5204 -71.5805 548.629 -89.1344 -17.3211 -72.5141 -1143.49 GPRESSAVG: 290800 697.353 -62.3772 -8.50306 -70.4933 555.571 -81.7941 -28.2282 -67.5328 -1140.74 ENERGY: 290800 6295.0428 12215.3127 5082.3262 255.8709 -113322.7577 990.2865 1.8859 0.0000 35183.9687 -53298.0640 308.2601 -88482.0327 -53108.6219 307.6803 -12564.8048 -509.9078 456173.8599 34.5085 37.3949 SMD 290900 -11.0463 -12.8002 5.49114 0 0 -209.975 PRESSURE: 290900 -11764.3 -345.438 34.6628 -345.438 -11548.4 -1.49207 39.434 5.67457 -13075.7 GPRESSURE: 290900 625.941 -174.236 0.352946 -159.898 590.916 2.16075 1.86494 108.888 -915.971 PRESSAVG: 290900 600.12 -84.1351 109.93 -84.1351 463.187 10.1766 113.21 25.0742 -1089.7 GPRESSAVG: 290900 609.494 -98.1811 109.89 -79.0448 468.855 21.2774 115.634 16.1105 -1088.11 ENERGY: 290900 6302.1070 12172.2417 5020.1097 239.6851 -113585.9967 1151.8461 1.0112 0.0000 35460.1613 -53238.8346 310.6799 -88698.9959 -53053.8033 308.6203 -12129.4614 100.2953 455476.2938 -8.7981 -3.2547 SMD 291000 -11.1952 -12.4131 5.32766 0 0 -198.687 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 291000 -11249.9 -103.746 29.1202 -103.746 -11305 211.274 35.0017 215.196 -13363.9 GPRESSURE: 291000 862.351 -1.81416 -63.2306 -33.9835 820.563 28.0342 57.8074 86.6298 -1242.3 PRESSAVG: 291000 600.575 -189.252 126.344 -189.252 668.177 105.561 132.771 108.977 -1222.35 GPRESSAVG: 291000 600.162 -189.867 134.234 -186.034 664.326 91.6483 139.236 119.789 -1218.58 TIMING: 291000 CPU: 6750.02, 0.0231668/step Wall: 6750.02, 0.0231668/step, 36.7386 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 291000 6335.5254 12277.3688 5057.5532 253.1201 -113360.2792 1163.1867 0.7210 0.0000 35123.7307 -53149.0733 307.7323 -88272.8040 -52959.7266 308.5388 -11972.9485 146.8722 456247.2584 15.4671 15.3028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 291000 WRITING COORDINATES TO DCD FILE AT STEP 291000 WRITING COORDINATES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART VELOCITIES SMD 291100 -11.2591 -12.5681 5.23293 0 0 -192.174 PRESSURE: 291100 -11974.3 -147.993 132.508 -147.993 -11953.4 78.4153 146.341 91.57 -13353.9 GPRESSURE: 291100 327.707 -84.3544 125.397 -80.6457 486.633 -22.2062 108.851 -14.4306 -1428.35 PRESSAVG: 291100 574.838 -62.8827 251.404 -62.8827 547.999 -40.7811 262.874 -33.4235 -1149.26 GPRESSAVG: 291100 571.43 -52.0651 251.904 -69.2493 545.292 -37.8513 254.577 -42.5853 -1139.02 ENERGY: 291100 6404.8660 12158.1156 5041.8944 242.3532 -113384.4604 979.1827 2.1338 0.0000 35354.9585 -53200.9561 309.7582 -88555.9147 -53011.8651 308.5976 -12427.2020 -204.6703 456890.2781 -8.8069 -7.4316 SMD 291200 -11.1071 -12.3715 5.00573 0 0 -176.458 PRESSURE: 291200 -11622.1 -190.485 691.284 -190.485 -11932.2 262.279 704.056 269.124 -13472.5 GPRESSURE: 291200 641.803 -213.493 409.197 -282.083 501.45 41.8162 437.356 -212.6 -1384.08 PRESSAVG: 291200 636.425 -88.0186 147.045 -88.0186 531.348 -28.2393 159.933 -17.5082 -1095.83 GPRESSAVG: 291200 634.276 -95.3661 137.391 -82.7088 542.209 -21.2539 166.229 -13.7235 -1108.39 ENERGY: 291200 6283.5672 12361.7027 5058.1262 238.6370 -113377.2953 1193.7627 1.1614 0.0000 35101.3239 -53139.0142 307.5360 -88240.3382 -52947.4617 308.7091 -12342.2491 -80.2769 456127.4374 23.9802 22.6985 SMD 291300 -11.0401 -12.8114 4.94158 0 0 -172.07 PRESSURE: 291300 -11635.7 -235.026 535.581 -235.026 -12133.1 -87.3645 551.531 -80.7735 -13488.1 GPRESSURE: 291300 653.627 -205.17 396.752 -73.6394 416.558 19.7689 357.642 -104.333 -1203.14 PRESSAVG: 291300 702.6 -15.4194 273.073 -15.4194 626.968 26.408 285.242 32.9086 -1262.97 GPRESSAVG: 291300 700.107 -13.7453 272.799 -18.4756 614.07 17.0536 279.795 32.4681 -1263.38 ENERGY: 291300 6323.7036 12197.5631 5043.1448 291.5076 -113390.0365 1214.9367 1.2085 0.0000 35200.7509 -53117.2212 308.4071 -88317.9722 -52928.1175 308.2539 -12418.9695 -44.3187 455773.9814 22.1999 16.9330 SMD 291400 -11.1036 -13.5196 4.80053 0 0 -162.34 PRESSURE: 291400 -11225.2 28.0096 486.473 28.0096 -11723.8 -260.024 489.934 -247.766 -13347.1 GPRESSURE: 291400 840.302 123.88 223.22 37.6381 772.826 45.7014 430.553 -55.9636 -952.99 PRESSAVG: 291400 828.119 -56.7779 172.373 -56.7779 366.899 -28.9334 181.614 -19.6183 -1176.9 GPRESSAVG: 291400 820.412 -56.5206 175.213 -59.7123 359.12 -11.1117 188.818 -13.0597 -1173.17 ENERGY: 291400 6440.2676 12145.2078 5118.3603 267.1234 -113758.1332 1450.9595 0.7372 0.0000 35134.3588 -53201.1186 307.8254 -88335.4774 -53021.5572 308.6475 -12098.7266 220.0461 456045.7262 6.0377 2.1197 SMD 291500 -11.2576 -13.8177 4.38174 0 0 -133.312 PRESSURE: 291500 -11027.5 -76.0197 194.429 -76.0197 -11654.7 -151.606 195.687 -133.553 -13101.5 GPRESSURE: 291500 802.483 -15.2883 197.571 -66.5757 445.714 6.85051 377.527 -62.1817 -1045.47 PRESSAVG: 291500 607.187 -26.814 131.063 -26.814 506.215 -96.7545 132.753 -79.2557 -1220.46 GPRESSAVG: 291500 613.592 -19.86 133.767 -29.5387 510.079 -115.517 125.918 -78.7665 -1226.4 ENERGY: 291500 6350.7101 12253.2879 5068.2728 250.6910 -113800.0113 1436.2004 0.8710 0.0000 35214.5676 -53225.4105 308.5281 -88439.9781 -53035.9078 308.7448 -11927.8954 67.5758 456108.4602 -35.6857 -34.2419 SMD 291600 -11.0957 -13.5451 4.50536 0 0 -141.971 PRESSURE: 291600 -10780.9 -421.065 179.441 -421.065 -11287.7 -208.843 185.662 -198.159 -13061.7 GPRESSURE: 291600 671.532 -471.264 304.149 -299.211 438.959 168.156 183.173 -90.5988 -1268.63 PRESSAVG: 291600 697.71 -106.043 67.3424 -106.043 425.277 -80.6084 71.9655 -67.8091 -1119.88 GPRESSAVG: 291600 692.346 -123.838 72.42 -94.504 435.029 -74.5643 76.5804 -84.2664 -1118.96 ENERGY: 291600 6263.1706 12271.2213 5095.0965 245.2436 -113391.7741 1222.6520 1.0958 0.0000 35081.7704 -53211.5240 307.3647 -88293.2944 -53028.8269 308.2775 -11710.0886 -52.7145 456604.0634 1.0369 2.8035 SMD 291700 -10.9399 -13.4386 4.73101 0 0 -157.718 PRESSURE: 291700 -11273.3 -759.735 529.291 -759.735 -11883.9 138.831 527.016 154.427 -13140.3 GPRESSURE: 291700 603.911 -530.492 240.476 -588.031 295.293 165.568 288.765 75.6505 -1309.85 PRESSAVG: 291700 719.684 -135.005 180.489 -135.005 505.654 -38.7765 181.321 -25.3479 -1215.41 GPRESSAVG: 291700 725.758 -117.815 178.611 -133.259 503.547 -35.1062 174.373 -12.9838 -1213.04 ENERGY: 291700 6320.5570 12315.5997 5039.2698 254.0053 -113553.0981 1208.6410 1.2605 0.0000 35123.4859 -53290.2790 307.7301 -88413.7649 -53101.7103 309.1348 -12099.1565 -136.8809 456487.2892 3.3104 5.4220 SMD 291800 -10.8707 -13.5235 4.71793 0 0 -156.879 PRESSURE: 291800 -10984.6 -256.184 163.39 -256.184 -11925.5 -251.003 162.823 -235.037 -12878.4 GPRESSURE: 291800 740.154 -195.452 78.4424 -230.368 543.151 -158.081 258.611 -272.089 -1066.97 PRESSAVG: 291800 706.422 -196.146 144.114 -196.146 437.211 -70.2845 144.173 -53.3863 -1180.56 GPRESSAVG: 291800 710.164 -196.425 130.102 -202.945 445.546 -72.228 143.854 -49.6286 -1179.93 ENERGY: 291800 6291.1770 12220.7738 5038.3810 246.0099 -113382.1117 1293.5561 1.0516 0.0000 34983.2033 -53307.9590 306.5011 -88291.1623 -53116.7219 307.8546 -11929.4747 72.1119 457010.4021 -12.3093 -8.0751 SMD 291900 -11.008 -13.8266 4.86338 0 0 -167.054 PRESSURE: 291900 -11825.4 24.471 -7.81837 24.471 -12307.2 -463.273 0.558343 -442.007 -13969.8 GPRESSURE: 291900 36.8672 -92.6437 -17.6615 -90.5518 55.4332 -502.737 -14.4738 -376.739 -1704.53 PRESSAVG: 291900 603.876 -143.269 88.128 -143.269 461.025 -69.6016 90.8442 -53.4583 -1064.84 GPRESSAVG: 291900 604.986 -159.406 96.2553 -138.136 454.287 -75.5771 93.6271 -57.5747 -1070.08 ENERGY: 291900 6376.8900 12319.0116 5061.6102 228.9248 -113298.6051 959.0559 1.0657 0.0000 35056.1122 -53295.9348 307.1399 -88352.0470 -53103.0672 307.7159 -12700.8098 -537.4090 456892.9451 0.0212 -3.6031 SMD 292000 -10.559 -13.44 4.85756 0 0 -166.719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 292000 -11531 80.1196 270.222 80.1196 -11212.2 0.737476 265.512 9.38499 -12840.1 GPRESSURE: 292000 924.867 50.7595 241.296 12.7375 1206.3 233.171 110.535 111.035 -594.468 PRESSAVG: 292000 602.129 -87.2985 84.5005 -87.2985 575.962 -59.9533 85.065 -45.7028 -1155.94 GPRESSAVG: 292000 606.374 -76.1044 96.2632 -99.5258 581.512 -51.3275 78.6569 -48.5763 -1161.22 TIMING: 292000 CPU: 6773.27, 0.0232443/step Wall: 6773.27, 0.0232443/step, 36.8551 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 292000 6328.8172 12244.3079 5091.0264 268.3062 -113399.2616 1286.1291 0.4465 0.0000 34883.4312 -53296.7972 305.6269 -88180.2284 -53118.6270 307.6107 -11861.1235 512.2341 455918.6868 7.3830 8.8871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 292000 WRITING COORDINATES TO DCD FILE AT STEP 292000 WRITING COORDINATES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART VELOCITIES SMD 292100 -10.675 -13.0969 4.92518 0 0 -171.487 PRESSURE: 292100 -11561.6 -89.4936 -34.5722 -89.4936 -11562.8 -446.171 -42.9771 -437.264 -13400.8 GPRESSURE: 292100 651.314 51.5494 -184.59 154.987 768.844 32.4959 31.6023 -107.47 -1128.78 PRESSAVG: 292100 558.686 -113.087 180.791 -113.087 562.82 -37.8401 172.015 -27.8433 -1166.48 GPRESSAVG: 292100 556.175 -118.989 170.569 -105.233 546.882 -34.0275 177.505 -28.924 -1155.09 ENERGY: 292100 6244.7332 12268.0990 5047.4293 255.7906 -113361.9886 1192.7905 0.4833 0.0000 34979.9599 -53372.7028 306.4727 -88352.6627 -53186.6940 307.2244 -12175.0574 97.1247 456170.9826 -14.9928 -17.3449 SMD 292200 -11.0098 -13.1912 4.97843 0 0 -175.256 PRESSURE: 292200 -11973.6 -495.757 573.411 -495.757 -12108.2 -489.831 571.339 -476.747 -14074.1 GPRESSURE: 292200 253.174 -374.435 374.056 -325.015 439.694 -166.561 509.102 -319.898 -1771.72 PRESSAVG: 292200 638.024 -88.6912 165.65 -88.6912 571.223 -93.7351 159.238 -84.0839 -1213.93 GPRESSAVG: 292200 635.093 -77.0223 165.824 -86.178 576.315 -101.465 172.463 -90.24 -1213.37 ENERGY: 292200 6396.2807 12162.0444 5011.1794 236.3067 -113503.5683 1170.9454 0.6622 0.0000 35201.9042 -53324.2452 308.4172 -88526.1494 -53136.4930 308.1651 -12718.5983 -359.6159 457289.4663 -1.5605 -0.6534 LDB: ============= START OF LOAD BALANCING ============== 6822.34 LDB: ============== END OF LOAD BALANCING =============== 6822.34 SMD 292300 -11.2098 -13.0185 4.68481 0 0 -154.925 PRESSURE: 292300 -12034.2 -252.41 175.693 -252.41 -12487.2 -353.519 165.752 -330.88 -13607.2 GPRESSURE: 292300 417.034 -68.249 46.9248 -273.477 148.515 -391.796 -200.073 -246.483 -1733.01 PRESSAVG: 292300 631.804 -149.1 221.352 -149.1 665.578 -1.02386 214.802 17.7847 -1285.2 GPRESSAVG: 292300 636.682 -150.852 224.311 -148.488 668.392 -1.36392 202.742 32.2126 -1293.84 ENERGY: 292300 6233.2682 12188.0814 5083.2592 238.0575 -113325.5242 904.4012 1.6022 0.0000 35332.6282 -53344.2262 309.5625 -88676.8545 -53152.7836 308.1479 -12709.5640 -389.1548 456884.0446 4.0598 3.7448 LDB: ============= START OF LOAD BALANCING ============== 6824.66 LDB: TIME 6824.66 LOAD: AVG 1.52921 MAX 1.582 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24826 LDB: TIME 6824.66 LOAD: AVG 1.52921 MAX 1.582 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24826 LDB: ============== END OF LOAD BALANCING =============== 6824.66 SMD 292400 -11.2448 -13.265 5.30261 0 0 -197.919 PRESSURE: 292400 -12299 -120.774 447.707 -120.774 -11604 -51.3179 440.138 -36.545 -13471.8 GPRESSURE: 292400 350.481 -13.9556 484.151 -160.038 608.57 -143.409 336.289 199.599 -1340.54 PRESSAVG: 292400 675.872 -129.766 216.427 -129.766 547.289 -10.8032 207.439 9.21678 -1221.73 GPRESSAVG: 292400 667.128 -133.488 212.624 -140.904 550.909 -13.6211 200.418 -2.57528 -1220.97 ENERGY: 292400 6402.5823 12281.6301 5102.5619 253.7952 -113789.8562 1371.3370 1.3902 0.0000 35048.4305 -53328.1289 307.0726 -88376.5595 -53152.3214 308.6359 -12458.2338 -127.1628 455615.4456 0.4778 -0.9783 SMD 292500 -10.8093 -13.0833 4.78255 0 0 -161.855 PRESSURE: 292500 -12156.3 186.262 3.2234 186.262 -11230.2 -63.326 4.53928 -54.494 -13290.1 GPRESSURE: 292500 573.863 157.997 56.1217 148.887 884.703 -119.361 16.5233 100.399 -1104.16 PRESSAVG: 292500 601.187 -88.6535 187.71 -88.6535 692.014 -59.2746 185.735 -47.3732 -1363.65 GPRESSAVG: 292500 612.224 -86.3047 190.337 -78.4866 679.736 -51.3233 183.099 -44.7949 -1358.38 ENERGY: 292500 6367.7766 12290.9838 5070.2465 248.9339 -113898.5186 1383.3116 0.6997 0.0000 35107.5601 -53429.0064 307.5906 -88536.5665 -53249.2513 308.1732 -12225.5328 118.1369 455375.1932 -23.4826 -22.1398 SMD 292600 -10.5899 -12.697 4.39615 0 0 -135.078 PRESSURE: 292600 -12186.7 -24.914 -211.491 -24.914 -12209.4 118.531 -212.276 137.326 -14068.6 GPRESSURE: 292600 144.043 -29.5708 -159.572 -62.9731 162.73 125.967 54.0602 175.608 -1928.57 PRESSAVG: 292600 575.92 -30.0977 108.022 -30.0977 680.035 -109.334 107.88 -95.5785 -1179.55 GPRESSAVG: 292600 569.598 -31.8019 99.6873 -31.6164 683.048 -111.241 125.051 -93.9473 -1185.01 ENERGY: 292600 6357.4665 12239.5905 4970.1210 250.2597 -113598.0297 1136.3463 0.8611 0.0000 35199.9044 -53443.4803 308.3997 -88643.3847 -53257.1193 308.7453 -12821.5769 -540.5987 457030.9511 25.4687 22.5466 SMD 292700 -10.6501 -12.4197 4.70728 0 0 -156.764 PRESSURE: 292700 -11897.2 -68.1616 175.407 -68.1616 -11245.7 -71.0719 163.679 -43.6172 -13098.2 GPRESSURE: 292700 599.414 -12.7033 201.463 152.695 1033.06 7.90526 61.8676 2.41689 -857.319 PRESSAVG: 292700 587.448 -181.478 117.126 -181.478 669.718 -64.3396 109.938 -44.7712 -1320.68 GPRESSAVG: 292700 582.947 -173.074 124.99 -186.472 673.337 -68.9508 106.614 -42.632 -1312.01 ENERGY: 292700 6292.8785 12165.9655 5019.3073 253.7010 -114044.4182 1559.5783 1.9874 0.0000 35310.0650 -53440.9353 309.3648 -88751.0002 -53251.1102 308.4215 -12080.3894 258.3836 455293.6181 -21.1711 -18.5746 SMD 292800 -11.284 -12.5525 5.00579 0 0 -177.574 PRESSURE: 292800 -11936.9 -509.781 265.256 -509.781 -11171.6 158.065 245.734 191.127 -13293.7 GPRESSURE: 292800 532.839 -289.076 152.822 -175.756 897.687 267.815 74.2677 188.876 -976.462 PRESSAVG: 292800 496.272 -58.992 166.508 -58.992 715.086 -22.8856 152.241 9.43396 -1162.27 GPRESSAVG: 292800 501.556 -57.6799 161.839 -48.1751 708.095 -33.5585 144.358 9.16754 -1164.57 ENERGY: 292800 6326.8373 12224.1301 5018.7609 227.8514 -113856.8325 1293.9637 3.2182 0.0000 35337.9764 -53424.0945 309.6094 -88762.0709 -53244.7801 308.5567 -12134.0873 151.3547 455702.1610 16.3613 15.0282 SMD 292900 -11.0665 -13.2879 4.75813 0 0 -160.436 PRESSURE: 292900 -11170.6 -315.213 -9.04186 -315.213 -11131.5 66.3919 -32.864 97.4328 -13166.4 GPRESSURE: 292900 1038.42 -76.8815 -63.5346 -168.415 794.03 103.596 -69.7302 127.184 -911.897 PRESSAVG: 292900 618.199 -65.5767 41.9294 -65.5767 673.162 9.17791 20.8612 42.3103 -1226.77 GPRESSAVG: 292900 627.305 -66.983 44.0049 -78.8513 660.755 22.6228 22.6269 34.8402 -1220.39 ENERGY: 292900 6346.4285 12049.1246 4987.8439 228.4042 -113717.2410 1411.1207 3.9931 0.0000 35313.1341 -53377.1919 309.3917 -88690.3260 -53193.2276 308.5921 -11822.8412 306.8497 455243.8786 21.5302 22.5564 SMD 293000 -11.0648 -13.07 4.82119 0 0 -164.887 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 293000 -10785.6 190.089 298.139 190.089 -10934.7 -134.419 269.833 -114.12 -13338.3 GPRESSURE: 293000 1238.71 134.096 212.739 82.1294 1112.09 -97.961 -65.8651 -359.667 -904.958 PRESSAVG: 293000 641.879 -113.179 117.302 -113.179 593.244 -89.5829 90.5971 -61.2373 -1303.48 GPRESSAVG: 293000 636.394 -112.739 126.54 -110.887 606.732 -88.0567 88.1743 -63.0767 -1300.02 TIMING: 293000 CPU: 6796.48, 0.0232168/step Wall: 6796.48, 0.0232168/step, 36.8051 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 293000 6348.9926 12180.5945 5019.4681 246.1198 -113767.7823 1421.9810 4.0689 0.0000 35114.2637 -53432.2936 307.6493 -88546.5573 -53246.2324 307.8599 -11686.2064 481.9469 454515.3583 -22.7856 -18.9647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 293000 WRITING COORDINATES TO DCD FILE AT STEP 293000 WRITING COORDINATES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART VELOCITIES SMD 293100 -11.5513 -12.57 5.07154 0 0 -182.35 PRESSURE: 293100 -11799.4 -27.4474 64.3126 -27.4474 -11675.9 -259.983 43.8781 -239.145 -13998.9 GPRESSURE: 293100 742.429 -145.418 27.9711 158.822 483.637 -237.74 -40.4532 -172.85 -1561.3 PRESSAVG: 293100 592.934 32.3742 63.8089 32.3742 670.559 -76.8122 39.3541 -54.3258 -1275.46 GPRESSAVG: 293100 585.412 32.1311 50.5134 26.5752 687.07 -87.6581 41.1619 -39.726 -1284.85 ENERGY: 293100 6326.1550 12291.2285 5060.6250 231.9938 -113794.3484 1363.9578 3.4498 0.0000 35046.6540 -53470.2845 307.0570 -88516.9384 -53283.5079 308.1480 -12491.4167 -111.7463 455511.7612 -3.9902 -4.1239 SMD 293200 -11.5012 -12.5322 5.14741 0 0 -187.691 PRESSURE: 293200 -11902.7 17.5031 -89.0895 17.5031 -11393.9 179.533 -104.568 190.874 -13490.6 GPRESSURE: 293200 834.471 63.8216 38.1101 62.5699 509.195 26.2008 19.6939 87.2018 -1194.16 PRESSAVG: 293200 525.979 -21.5638 -11.11 -21.5638 714.066 -110.463 -30.4746 -96.5216 -1173.12 GPRESSAVG: 293200 535.995 -14.1595 -5.67429 -17.853 705.058 -100.487 -29.8361 -101.886 -1177.43 ENERGY: 293200 6325.0366 12217.6588 5047.6200 241.8168 -113698.7927 1415.7544 1.6608 0.0000 35045.1528 -53404.0925 307.0438 -88449.2453 -53225.6603 308.2292 -12262.4094 49.8366 456242.5450 22.3079 21.2093 SMD 293300 -11.1342 -12.5816 4.87851 0 0 -169.078 PRESSURE: 293300 -11813.4 209.462 -184.738 209.462 -12245.4 225.803 -201.103 234.407 -13807 GPRESSURE: 293300 357.6 130.767 -206.599 147.329 90.5201 307.735 -121.624 10.2156 -1616.82 PRESSAVG: 293300 647.404 18.8217 14.769 18.8217 553.153 34.9997 -1.7013 42.9517 -1102.35 GPRESSAVG: 293300 633.032 10.7657 16.9407 19.3388 554.067 21.3342 2.53722 32.3437 -1095.49 ENERGY: 293300 6392.2423 12224.0692 5035.2855 238.8636 -113627.4823 1259.0640 1.4926 0.0000 35079.5148 -53396.9503 307.3449 -88476.4650 -53211.7827 308.0273 -12621.9223 -389.5674 456768.1845 32.7375 30.5362 SMD 293400 -10.6871 -12.6131 4.79471 0 0 -163.325 PRESSURE: 293400 -10927 350.375 -109.422 350.375 -11296.7 386.651 -139.07 404.842 -12677.1 GPRESSURE: 293400 1019.2 157.067 107.215 100.111 1150.84 119.184 -138.941 -17.6677 -691.599 PRESSAVG: 293400 548.085 63.9929 -49.9879 63.9929 527.499 -54.0497 -72.9549 -41.7032 -1192.11 GPRESSAVG: 293400 550.04 53.8211 -47.0288 61.0879 524.338 -50.024 -79.8009 -31.3872 -1194.63 ENERGY: 293400 6299.0591 12235.9387 5047.4778 237.6213 -113721.6714 1475.6648 3.6785 0.0000 35040.6057 -53381.6255 307.0040 -88422.2312 -53194.2467 308.1409 -11633.6097 492.8131 454271.3995 -38.8415 -40.0856 SMD 293500 -10.387 -12.3289 5.24538 0 0 -194.706 PRESSURE: 293500 -11532 -43.1227 -103.398 -43.1227 -11857 171.205 -126.605 180.899 -13118.5 GPRESSURE: 293500 543.287 -208.349 61.0942 -160.652 356.545 -63.0295 -159.236 39.3527 -1291.87 PRESSAVG: 293500 626.78 -37.1306 43.4643 -37.1306 618.444 24.734 14.4539 41.9467 -1178.96 GPRESSAVG: 293500 631.369 -34.3318 38.6602 -31.1932 619.616 32.9631 7.05076 44.2207 -1179.18 ENERGY: 293500 6345.2368 12231.6184 5020.0107 223.4923 -113409.8599 1135.4865 2.1572 0.0000 35080.9266 -53370.9313 307.3573 -88451.8579 -53184.7319 307.7630 -12169.1766 -130.6795 456084.2889 22.0867 23.9334 SMD 293600 -10.3974 -12.2473 5.23846 0 0 -194.295 PRESSURE: 293600 -11630.8 245.388 205.347 245.388 -11620.4 -53.0937 189.609 -42.6319 -13851.3 GPRESSURE: 293600 538.873 -20.5599 188.386 218.045 472.304 -157.723 282.178 -259.183 -1391.06 PRESSAVG: 293600 614.737 -82.5081 70.4985 -82.5081 484.81 -33.9197 53.2514 -23.7873 -1025.76 GPRESSAVG: 293600 610.192 -69.9125 69.008 -88.7449 483.058 -30.456 63.3928 -35.0303 -1024.38 ENERGY: 293600 6358.5195 12221.5345 5030.4861 238.2174 -113587.4421 1278.1407 1.0906 0.0000 35054.9315 -53404.5218 307.1295 -88459.4533 -53214.6898 307.6146 -12367.4898 -126.6280 455788.6214 24.5947 22.9563 SMD 293700 -10.7172 -12.6896 4.95047 0 0 -174.355 PRESSURE: 293700 -11077.5 233.23 -271.748 233.23 -11483.4 -168.293 -284.37 -158.489 -13906 GPRESSURE: 293700 902.1 50.4867 -98.4132 14.276 914.233 -291.784 -154.226 -150.99 -1454.22 PRESSAVG: 293700 597.763 -59.3757 61.9565 -59.3757 687.873 -7.28889 51.8711 3.2264 -1296.85 GPRESSAVG: 293700 603.132 -63.9217 60.8039 -58.4871 688.803 -7.26426 52.5605 17.4204 -1294.1 ENERGY: 293700 6250.2427 12216.7198 4982.1003 225.8036 -113226.6017 1019.9319 0.7550 0.0000 35023.0290 -53508.0196 306.8500 -88531.0486 -53321.1331 307.5875 -12155.6248 120.7054 455796.2464 -3.7386 -0.7232 SMD 293800 -10.865 -12.8061 4.44307 0 0 -139.171 PRESSURE: 293800 -11514.4 -104.82 174.723 -104.82 -11717.7 -440.391 165.486 -428.724 -13841.6 GPRESSURE: 293800 692.213 -202.79 161.147 -230.462 633.618 -249.764 244.655 -278.64 -1274.65 PRESSAVG: 293800 638.63 -52.8803 26.6117 -52.8803 679.127 -7.7765 17.4532 3.55292 -1389.51 GPRESSAVG: 293800 638.612 -56.4851 31.4048 -49.1935 676.074 -20.5124 20.893 -10.557 -1389.13 ENERGY: 293800 6350.9656 12225.3193 5010.9987 237.6891 -113974.1489 1472.4314 1.4457 0.0000 35174.1406 -53501.1585 308.1739 -88675.2992 -53313.1677 308.3633 -12357.8901 17.0615 454494.1106 -23.9168 -24.8134 SMD 293900 -11.2103 -12.8279 4.17582 0 0 -120.673 PRESSURE: 293900 -11652.6 -43.7331 -137.588 -43.7331 -11285.9 220.568 -144.204 217.178 -13594.3 GPRESSURE: 293900 813.394 -49.1532 -76.389 -79.1107 976.183 19.3535 20.1132 -47.7388 -1135.8 PRESSAVG: 293900 681.442 -31.9934 16.6624 -31.9934 747.578 -95.1788 10.9836 -90.3981 -1371.67 GPRESSAVG: 293900 680.44 -22.5594 18.5517 -39.124 750.941 -90.8756 13.8107 -82.6029 -1379.95 ENERGY: 293900 6343.9500 12339.6231 5040.0983 250.0916 -113723.6966 1118.7132 0.8711 0.0000 35142.6365 -53487.7129 307.8979 -88630.3494 -53300.7028 307.8107 -12177.6150 217.9255 454185.6219 19.1159 17.1440 SMD 294000 -10.7743 -13.4436 4.98989 0 0 -177.303 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 294000 -11621.1 84.7188 90.154 84.7188 -11782.1 -34.3594 82.6945 -38.3715 -13531.4 GPRESSURE: 294000 405.48 99.6383 275.73 -136.012 254.682 -165.8 75.6232 -142.139 -1421.3 PRESSAVG: 294000 655.422 -24.0213 111.105 -24.0213 645.007 -7.57702 103.872 -12.184 -1344.14 GPRESSAVG: 294000 658.432 -28.3935 116.665 -1.9829 637.551 -11.7798 102.784 -14.0454 -1338.83 TIMING: 294000 CPU: 6819.88, 0.0233977/step Wall: 6819.88, 0.0233977/step, 37.0854 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 294000 6339.6102 12210.6450 4981.5173 257.2872 -113311.7805 1077.3091 1.1083 0.0000 35043.4160 -53400.8875 307.0286 -88444.3034 -53219.4518 308.0333 -12311.5642 -253.7127 455258.4440 -14.5697 -14.2813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 294000 WRITING COORDINATES TO DCD FILE AT STEP 294000 WRITING COORDINATES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART VELOCITIES SMD 294100 -11.1678 -13.306 5.05987 0 0 -182.234 PRESSURE: 294100 -11255.6 116.967 -237.838 116.967 -11336 -150.802 -241.984 -148.506 -13242.6 GPRESSURE: 294100 521.696 19.9901 -76.0511 121.622 631.101 -125.456 70.2854 -1.23775 -1216.27 PRESSAVG: 294100 775.038 -157.142 49.716 -157.142 646.271 -47.0426 42.4099 -47.3869 -1435.95 GPRESSAVG: 294100 767.129 -164.977 50.2473 -159.086 644.272 -39.4888 44.9777 -42.2379 -1431.04 ENERGY: 294100 6404.8498 12227.8684 5044.8470 251.7740 -113578.1548 1229.4052 1.3025 0.0000 35042.7733 -53375.3346 307.0230 -88418.1078 -53188.9400 307.6321 -11944.7301 -21.1564 455295.6898 -4.8804 -6.5470 SMD 294200 -11.2619 -13.1974 4.94524 0 0 -174.339 PRESSURE: 294200 -11389.5 -227.846 2.90217 -227.846 -11677.8 -9.39827 1.86511 1.24314 -13595 GPRESSURE: 294200 767.399 -221.112 -78.9737 -103.904 447.084 236.298 131.618 8.4046 -1355.05 PRESSAVG: 294200 696.564 -81.237 -120.338 -81.237 590.463 21.4109 -123.225 25.0885 -1380.77 GPRESSAVG: 294200 704.311 -77.3941 -137.884 -99.6108 604.066 23.568 -122.639 13.0027 -1385.08 ENERGY: 294200 6478.5054 12380.8997 5012.7901 236.3353 -113571.3162 1063.0313 1.0030 0.0000 35012.1370 -53386.6144 306.7546 -88398.7515 -53207.4533 308.3418 -12220.7721 -46.8549 455277.4624 -31.2471 -25.5689 SMD 294300 -11.2228 -13.468 4.78763 0 0 -163.459 PRESSURE: 294300 -11168.5 -262.364 -106.643 -262.364 -11249.5 -201.974 -104.798 -192.628 -13670.2 GPRESSURE: 294300 1188.14 -120.292 -74.3574 -49.0158 967.864 -138.389 -109.92 -115.339 -1199.38 PRESSAVG: 294300 707.897 -114.54 47.5283 -114.54 590.401 -98.7764 48.2688 -88.8906 -1315.02 GPRESSAVG: 294300 714.404 -122.855 62.8497 -107.622 593.503 -107.145 44.3299 -80.9569 -1309.69 ENERGY: 294300 6344.7294 12281.0290 5052.3441 258.6791 -113705.2930 1345.1258 1.1253 0.0000 34997.8305 -53424.4300 306.6292 -88422.2605 -53239.5820 308.4584 -12029.3901 318.8749 454521.8328 -5.5739 -0.5932 SMD 294400 -10.6746 -13.8588 4.97977 0 0 -176.877 PRESSURE: 294400 -11773.6 103.175 -143.752 103.175 -12468.1 -272.972 -148.944 -264.751 -13954.8 GPRESSURE: 294400 541.736 175.685 -144.335 172.487 49.0978 -126.862 83.5893 -1.36965 -1772.95 PRESSAVG: 294400 650.563 -33.9552 55.1109 -33.9552 504.58 -135.121 54.2993 -122.783 -1202.42 GPRESSAVG: 294400 651.147 -21.565 58.6839 -40.5183 497.415 -132.875 53.3806 -118.669 -1209.47 ENERGY: 294400 6423.3748 12125.3375 5046.1979 270.5359 -113532.0092 1078.3785 0.8485 0.0000 35249.7330 -53337.6032 308.8362 -88587.3362 -53152.9032 308.1028 -12732.1730 -394.0388 455657.4947 -15.7597 -20.3017 SMD 294500 -10.9499 -13.7863 4.76573 0 0 -162.076 PRESSURE: 294500 -12012.6 178.079 185.906 178.079 -12292 236.902 178.491 241.796 -13153.4 GPRESSURE: 294500 570.373 -30.0379 330.323 -5.6061 665.45 186.772 199.239 132.222 -947.763 PRESSAVG: 294500 811.674 -30.8517 49.1297 -30.8517 390.133 -106.229 42.6786 -101.617 -1153.25 GPRESSAVG: 294500 805.807 -50.1307 31.3653 -34.6004 390.731 -105.346 48.0524 -107.063 -1148.05 ENERGY: 294500 6397.3653 12299.3842 5051.9910 256.7693 -113430.1682 1162.2598 0.8588 0.0000 34963.6257 -53297.9140 306.3295 -88261.5397 -53113.5135 308.2846 -12486.0245 96.0201 454541.4092 16.1852 16.1618 SMD 294600 -10.8958 -13.6097 4.57222 0 0 -148.7 PRESSURE: 294600 -11843.2 88.6716 110.941 88.6716 -11967.8 142.324 97.0726 139.445 -13532.1 GPRESSURE: 294600 515.999 -257.427 112.499 -287.063 511.787 117.361 115.816 112.226 -1417.69 PRESSAVG: 294600 613.301 -48.7823 79.634 -48.7823 551.882 -65.2369 67.3818 -64.4397 -1086.82 GPRESSAVG: 294600 607.022 -42.1689 86.5028 -40.6119 558.465 -63.13 54.7176 -66.915 -1094.85 ENERGY: 294600 6259.5471 12208.8698 5072.4675 262.2853 -113425.7097 1004.9412 2.9645 0.0000 35353.9405 -53260.6939 309.7492 -88614.6344 -53071.4814 308.4183 -12447.6973 -129.9690 454162.6471 26.1210 23.5446 SMD 294700 -10.8292 -13.394 4.82587 0 0 -166.393 PRESSURE: 294700 -11175.5 129.601 -112.729 129.601 -11506.3 -360.745 -132.245 -354.284 -12163.5 GPRESSURE: 294700 1152.51 -85.6307 -129.434 -142.781 943.069 -226.56 -90.126 -257.682 -369.27 PRESSAVG: 294700 591.919 -27.762 85.7157 -27.762 598.074 -39.8916 68.7942 -37.8871 -1065.1 GPRESSAVG: 294700 595.002 -7.48341 82.6402 -22.339 583.593 -38.2426 80.895 -40.3203 -1069.73 ENERGY: 294700 6368.5847 12269.8686 5094.1719 248.4546 -113770.9720 1324.5041 3.8233 0.0000 35235.4537 -53226.1110 308.7111 -88461.5647 -53045.5193 308.8270 -11615.1107 575.4377 452893.5342 41.6323 36.2894 SMD 294800 -10.2851 -13.3266 4.42763 0 0 -138.794 PRESSURE: 294800 -11819.5 246.448 221.172 246.448 -12275 -259.959 205.483 -250.66 -13432.5 GPRESSURE: 294800 351.613 119.624 242.243 126.273 -16.9548 -158.093 -0.516742 -81.9793 -1456.88 PRESSAVG: 294800 479.094 -13.148 87.9351 -13.148 589.682 -89.5981 68.9546 -79.3319 -1090.47 GPRESSAVG: 294800 480.197 -20.8579 92.3321 -18.3634 596.664 -96.8871 65.0293 -66.9098 -1081.92 ENERGY: 294800 6351.4010 12262.1277 5123.9750 245.2790 -113255.3157 925.3421 3.4504 0.0000 35260.4725 -53083.2680 308.9303 -88343.7405 -52899.4960 308.2066 -12508.9991 -374.0756 454925.5786 -7.2307 -1.6855 SMD 294900 -10.4038 -12.8727 4.6042 0 0 -151.131 PRESSURE: 294900 -11383 25.5736 329.749 25.5736 -11599.3 -283.62 317.384 -270.637 -12788.2 GPRESSURE: 294900 582.714 9.23412 241.745 79.3978 297.096 -98.2701 256 -254.845 -1068.06 PRESSAVG: 294900 516.583 -47.5041 122.644 -47.5041 604.17 -93.1502 108.934 -83.0422 -1126.46 GPRESSAVG: 294900 517.085 -49.6592 113.489 -43.7168 607.877 -94.5567 107.164 -91.0184 -1127.72 ENERGY: 294900 6386.8986 12314.4050 5045.7951 242.5268 -113289.0671 1144.1422 3.1619 0.0000 35144.5468 -53007.5905 307.9147 -88152.1373 -52825.9009 309.1270 -11923.4902 -62.7482 454883.2269 -1.9026 -0.9183 SMD 295000 -10.6306 -12.6187 4.67198 0 0 -155.91 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 295000 -11691.4 144.692 112.894 144.692 -11489.4 -501.697 103.832 -493.377 -13078.2 GPRESSURE: 295000 712.825 147.766 76.2939 243.58 923.839 -196.022 137.055 -359.189 -739.136 PRESSAVG: 295000 510.233 39.0826 155.385 39.0826 587.851 -196.447 143.601 -183.787 -1159.32 GPRESSAVG: 295000 513.617 44.0091 157.705 28.5907 580.247 -184.884 143.993 -189.048 -1151.15 TIMING: 295000 CPU: 6843.11, 0.0232313/step Wall: 6843.11, 0.0232313/step, 36.8152 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 295000 6278.9443 12279.1264 5013.4386 256.6701 -113138.8643 1060.4153 2.2439 0.0000 35297.1664 -52950.8593 309.2518 -88248.0257 -52765.0015 309.0332 -12086.3387 299.1760 454781.6814 -20.4126 -19.0941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 WRITING COORDINATES TO DCD FILE AT STEP 295000 WRITING COORDINATES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART VELOCITIES SMD 295100 -9.93591 -12.6793 4.81306 0 0 -165.781 PRESSURE: 295100 -12049.1 -29.6384 228.903 -29.6384 -12139.7 -264.426 224.462 -254.294 -13535.5 GPRESSURE: 295100 371.683 10.2424 128.855 -49.4855 282.568 -234.91 250.558 -267.574 -1333.74 PRESSAVG: 295100 556.842 2.72402 27.8854 2.72402 576.757 -188.913 20.648 -180.217 -1179.87 GPRESSAVG: 295100 565.064 -11.6843 31.4306 12.0343 587.776 -204.409 20.7684 -165.089 -1188.18 ENERGY: 295100 6385.9359 12274.3150 5018.6647 237.0244 -113135.6819 1026.6356 2.2786 0.0000 35194.2694 -52996.5583 308.3503 -88190.8277 -52806.5711 308.9610 -12574.7714 -226.4959 455322.1915 -15.4234 -11.7797 SMD 295200 -10.0966 -12.7551 4.73239 0 0 -160.246 PRESSURE: 295200 -11679.5 -249.047 266.656 -249.047 -11587.7 41.9823 269.314 52.8951 -13690.3 GPRESSURE: 295200 792.516 -163.604 248.966 -123.445 657.03 -197.202 241.378 10.7448 -1315.56 PRESSAVG: 295200 556.452 -28.7204 183.107 -28.7204 517.652 -58.0203 183.206 -45.1457 -1156.14 GPRESSAVG: 295200 546.462 -23.2712 186.067 -37.594 503.635 -51.896 189.879 -53.6697 -1150.22 ENERGY: 295200 6430.1156 12248.7388 5069.3706 268.1135 -113382.3596 1250.7318 3.1805 0.0000 35151.2401 -52960.8686 307.9733 -88112.1087 -52774.8121 308.7106 -12319.1641 44.6620 456313.6639 -27.3440 -33.3743 SMD 295300 -10.7391 -12.6746 4.77614 0 0 -163.355 PRESSURE: 295300 -11888.6 -307.979 426.284 -307.979 -11425.4 501.67 421.654 505.565 -13212.5 GPRESSURE: 295300 649.441 9.26021 364.689 -100.97 746.912 462.128 57.1276 192.499 -824.9 PRESSAVG: 295300 607.501 -95.6332 200.554 -95.6332 526.993 -11.191 200.573 -6.27853 -1140.02 GPRESSAVG: 295300 605.288 -98.8346 202.847 -90.9358 521.151 -3.11679 197.167 -10.716 -1143.76 ENERGY: 295300 6312.8448 12083.3223 5104.4675 263.2402 -113423.1501 1468.7160 2.7540 0.0000 35165.0525 -53022.7528 308.0943 -88187.8053 -52835.4960 308.0180 -12175.4899 190.4843 455700.4133 -1.8403 -5.7737 SMD 295400 -10.5961 -12.0458 5.48783 0 0 -212.872 PRESSURE: 295400 -11277.8 10.3354 466.437 10.3354 -11075.7 -301.297 461.918 -297.419 -12393.9 GPRESSURE: 295400 796.342 -80.923 213.205 -77.7289 778.574 -271.503 214 -212.626 -344.248 PRESSAVG: 295400 549.412 -83.0666 157.371 -83.0666 503.234 43.9248 151.284 46.863 -1102.46 GPRESSAVG: 295400 556.858 -88.5729 149.349 -89.7893 514.823 36.2665 138.713 54.1982 -1107.04 ENERGY: 295400 6270.3234 12183.0704 5004.0828 245.0268 -113457.8422 1451.8304 2.5977 0.0000 35193.3418 -53107.5689 308.3422 -88300.9107 -52921.5420 308.6035 -11582.4574 410.2226 455171.6977 -16.6034 -11.7860 SMD 295500 -10.4049 -12.3066 5.32563 0 0 -201.672 PRESSURE: 295500 -10928.3 173.988 504.487 173.988 -11296.9 -99.5917 489.557 -90.5776 -12647.5 GPRESSURE: 295500 888.836 50.859 293.902 146.455 694.801 -188.135 404.382 -160.774 -692.194 PRESSAVG: 295500 610.813 -65.7572 256.637 -65.7572 496.772 -101.119 246.804 -97.0033 -1181.71 GPRESSAVG: 295500 607.077 -59.8269 268.436 -65.4305 496.622 -100.687 258.956 -105.93 -1179.93 ENERGY: 295500 6383.1506 12228.8436 5042.1933 244.3694 -113282.5664 1167.7651 4.0369 0.0000 35155.4008 -53056.8068 308.0098 -88212.2076 -52870.1019 308.9049 -11624.2459 297.1476 455876.0526 -24.7076 -25.4094 SMD 295600 -10.1943 -13.0411 4.50113 0 0 -144.456 PRESSURE: 295600 -12144.5 161.131 397.465 161.131 -11919.9 134.28 385.516 145.868 -13014.6 GPRESSURE: 295600 291.657 -81.911 308.4 -65.8851 539.075 34.7214 398.547 208.777 -1070.05 PRESSAVG: 295600 642.071 -39.3195 321.408 -39.3195 520.887 -55.7915 308.305 -46.2781 -1173.73 GPRESSAVG: 295600 643.895 -38.389 319.096 -41.1967 528.254 -58.0159 309.669 -45.862 -1176.14 ENERGY: 295600 6359.8717 12288.2579 5026.9075 242.1206 -113429.3037 1130.5408 3.5128 0.0000 35211.3394 -53166.7529 308.4999 -88378.0923 -52974.5959 308.5046 -12359.6885 -79.7726 455397.3629 -3.5918 -1.3321 SMD 295700 -10.5677 -12.921 4.46566 0 0 -142.061 PRESSURE: 295700 -11108.2 -22.5542 397.59 -22.5542 -11328.4 5.48812 383.21 20.3929 -12681.5 GPRESSURE: 295700 945.047 -134.624 289.815 -238.757 867.331 -10.0791 331.889 -128.568 -768.582 PRESSAVG: 295700 583.291 -52.9699 259.727 -52.9699 559.377 43.6595 248.154 58.6241 -1107.71 GPRESSAVG: 295700 582.734 -54.1626 249.886 -43.3875 557.768 55.1493 254.959 57.1454 -1104.75 ENERGY: 295700 6266.1313 12220.3989 5003.4202 244.5713 -113422.5082 1293.8834 4.3120 0.0000 35299.8640 -53089.9270 309.2755 -88389.7910 -52900.4946 308.7699 -11706.0505 347.9319 456421.0275 11.6527 11.9161 SMD 295800 -11.0789 -12.8642 4.85432 0 0 -169.134 PRESSURE: 295800 -11426 89.5516 -17.3563 89.5516 -11988.1 -230.265 -34.5233 -202.979 -13745.9 GPRESSURE: 295800 585.951 92.0981 105.62 97.1044 127.477 -363.884 195.808 -233.394 -1760.39 PRESSAVG: 295800 685.69 -107.782 182.047 -107.782 487.334 -76.9788 167.846 -55.5004 -1176.18 GPRESSAVG: 295800 679.181 -101.045 181.276 -101.177 490.061 -88.0366 164.294 -49.2814 -1175.2 ENERGY: 295800 6344.6398 12262.9222 5034.2809 269.3580 -113480.3050 1276.2142 4.3014 0.0000 35099.7532 -53188.8352 307.5222 -88288.5884 -52999.5222 308.6294 -12386.6588 -348.9861 457257.5922 -1.0518 -1.9866 SMD 295900 -11.4029 -12.3994 5.00281 0 0 -179.521 PRESSURE: 295900 -11722.8 26.6106 129.278 26.6106 -11912.9 -416.834 111.559 -396.181 -13628.7 GPRESSURE: 295900 743.691 -11.1506 163.754 -38.8658 707.689 -373.856 39.7307 -40.9421 -1105.62 PRESSAVG: 295900 708.907 -14.4461 210.074 -14.4461 615.355 -32.9474 193.206 -7.05713 -1290.43 GPRESSAVG: 295900 714.556 -21.4756 213.049 -13.2388 619.59 -26.3301 185.247 -10.8141 -1285.03 ENERGY: 295900 6354.1955 12159.5823 5078.1204 250.0929 -113800.0058 1541.1345 4.0941 0.0000 35161.6461 -53251.1400 308.0645 -88412.7860 -53059.1962 308.2797 -12421.4684 115.2546 455368.3774 11.2785 16.3721 SMD 296000 -11.3176 -12.1354 4.64651 0 0 -154.835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 296000 -11489.8 41.4299 128.082 41.4299 -12218.2 -309.256 110.869 -294.341 -14276.8 GPRESSURE: 296000 543.139 -23.2868 -0.179928 -49.174 262.232 -127.788 146.737 -145.883 -2006.05 PRESSAVG: 296000 677.214 48.9815 264.565 48.9815 608.522 -107.825 245.541 -91.7292 -1309.03 GPRESSAVG: 296000 672.738 48.8104 257.915 39.1406 601.677 -101.796 245.434 -79.3302 -1318.26 TIMING: 296000 CPU: 6866.49, 0.0233766/step Wall: 6866.49, 0.0233766/step, 37.039 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 296000 6372.4603 12246.3540 5041.2146 241.4854 -113432.2681 1174.0191 3.9519 0.0000 35118.7741 -53234.0085 307.6889 -88352.7826 -53046.3753 308.0544 -12661.5969 -400.2256 456935.2231 -7.7658 -14.6135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 296000 WRITING COORDINATES TO DCD FILE AT STEP 296000 WRITING COORDINATES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART VELOCITIES SMD 296100 -10.6498 -12.5286 4.53341 0 0 -147.046 PRESSURE: 296100 -11063.1 193.577 546.989 193.577 -11576.2 90.6151 532.871 102.4 -13528.9 GPRESSURE: 296100 1101.18 129.238 582.93 237.019 690.263 251.526 447.615 34.1566 -1252.17 PRESSAVG: 296100 786.592 -88.0144 264.438 -88.0144 521.882 26.3116 247.172 40.0137 -1244.46 GPRESSAVG: 296100 782.924 -80.1948 262.981 -90.352 518.088 19.4717 239.579 29.9888 -1242.98 ENERGY: 296100 6369.0627 12162.0659 5022.5375 248.8534 -113613.8903 1439.8735 4.5725 0.0000 35144.2319 -53222.6928 307.9119 -88366.9247 -53043.1203 308.9122 -12056.0538 179.7561 455255.9843 21.3379 19.3452 SMD 296200 -10.5077 -12.7321 4.55234 0 0 -148.431 PRESSURE: 296200 -10963.1 4.57884 129.343 4.57884 -11670.8 -126.742 119.261 -118.915 -14025.1 GPRESSURE: 296200 1025.39 -3.66227 39.7704 105.811 725.338 -22.7902 216.734 -27.9569 -1465.2 PRESSAVG: 296200 645.254 72.0555 220.873 72.0555 594.951 55.5541 208.11 66.9824 -1367.77 GPRESSAVG: 296200 657.501 70.0666 235.143 72.806 593.68 45.9415 218.019 70.8644 -1364.06 ENERGY: 296200 6354.8966 12235.3470 5049.7427 264.7730 -113421.7704 1004.4088 3.4961 0.0000 35259.0904 -53250.0158 308.9182 -88509.1061 -53064.7777 308.8613 -12219.6601 95.1764 455226.6833 -42.5209 -37.6258 LDB: ============= START OF LOAD BALANCING ============== 6915.55 LDB: ============== END OF LOAD BALANCING =============== 6915.55 SMD 296300 -10.8213 -12.5399 4.54517 0 0 -148.002 PRESSURE: 296300 -11742.6 -309.331 453.743 -309.331 -11152 30.3239 444.687 34.6822 -14070.4 GPRESSURE: 296300 512.713 -289.871 150.353 -294.186 674.518 131.887 360.535 134.155 -1554.85 PRESSAVG: 296300 726.617 6.40071 214.609 6.40071 655.086 28.6962 204.146 35.5533 -1356.82 GPRESSAVG: 296300 716.773 -9.66944 204.276 13.1562 652.284 37.8698 203.47 28.8871 -1359.19 ENERGY: 296300 6356.8809 12052.6405 5032.5775 241.7792 -113295.0783 963.7965 3.5395 0.0000 35256.6154 -53387.2490 308.8965 -88643.8643 -53195.8905 307.8796 -12321.6760 -122.5382 454787.4389 8.2954 3.2890 LDB: ============= START OF LOAD BALANCING ============== 6917.9 LDB: TIME 6917.9 LOAD: AVG 1.54372 MAX 1.59578 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26006 LDB: TIME 6917.9 LOAD: AVG 1.54372 MAX 1.59578 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26006 LDB: ============== END OF LOAD BALANCING =============== 6917.9 SMD 296400 -11.0246 -12.8065 4.54075 0 0 -147.764 PRESSURE: 296400 -11232.5 -377.875 263.998 -377.875 -10709.6 44.413 246.013 46.325 -12963.6 GPRESSURE: 296400 983.342 -208.188 86.2068 -87.1591 1199.22 -57.9671 226.653 -4.13097 -537.092 PRESSAVG: 296400 615.68 -85.2582 158.586 -85.2582 699.437 -15.7944 143.918 -13.3059 -1323.61 GPRESSAVG: 296400 619.337 -77.654 156.966 -70.4807 699.492 -24.7884 146.079 -5.55287 -1330.09 ENERGY: 296400 6366.2559 12231.8183 4997.4005 228.3784 -113490.8549 1175.1655 4.1450 0.0000 35031.9304 -53455.7609 306.9280 -88487.6913 -53272.1484 307.2378 -11635.2102 548.4899 453626.6525 -2.8304 -3.7537 SMD 296500 -11.1805 -12.8578 4.64755 0 0 -155.254 PRESSURE: 296500 -11372.5 -384.11 201.407 -384.11 -11110.8 -89.889 188.203 -83.6813 -13268.2 GPRESSURE: 296500 695.269 -200.727 145.734 -67.4749 637.444 -188.56 234.026 -5.2948 -1130.94 PRESSAVG: 296500 585.854 -57.1575 125.397 -57.1575 724.791 -43.5429 107.008 -39.8755 -1312.08 GPRESSAVG: 296500 591.458 -54.928 137.036 -68.27 725.708 -41.334 107.599 -44.9817 -1309.08 ENERGY: 296500 6330.4882 12115.6313 5041.2171 248.4172 -113225.8035 970.2607 4.9182 0.0000 35153.5735 -53361.2973 307.9937 -88514.8708 -53173.1270 307.8241 -11917.1820 67.2560 454455.9193 -0.4770 2.6947 SMD 296600 -11.4349 -12.9101 4.71272 0 0 -159.852 PRESSURE: 296600 -12027.7 -340.593 305.79 -340.593 -11231.5 395.603 295.476 406.672 -13715.4 GPRESSURE: 296600 420.969 -172.949 268.507 -109.369 808.705 135.864 204.253 207.839 -1472.64 PRESSAVG: 296600 520.266 -46.1147 137.799 -46.1147 718.539 0.586422 128.15 9.45808 -1276.44 GPRESSAVG: 296600 525.35 -45.6532 129.539 -41.7153 723.722 -4.68467 130.513 15.1821 -1275.72 ENERGY: 296600 6407.4210 12217.4023 5132.0774 234.2849 -113237.3395 829.6892 6.0764 0.0000 35089.0924 -53321.2958 307.4288 -88410.3882 -53134.5350 307.4189 -12324.8527 -80.9889 454688.7764 -12.5462 -8.8825 SMD 296700 -11.7924 -12.6725 4.83872 0 0 -168.676 PRESSURE: 296700 -11851.7 -63.5323 325.069 -63.5323 -11178.6 -3.08653 310.842 12.0096 -13711 GPRESSURE: 296700 710.147 5.18927 246.637 -38.8888 896.507 -190.025 -26.8221 -93.2039 -1053.95 PRESSAVG: 296700 544.777 5.70162 28.1041 5.70162 709.345 -25.5536 14.7919 -13.224 -1194.25 GPRESSAVG: 296700 540.376 -0.692957 34.5939 -2.73877 706.351 -10.2555 7.5443 -16.4325 -1190.27 ENERGY: 296700 6359.5004 12274.1568 5076.9511 230.6286 -113443.0134 1037.4530 4.5315 0.0000 35089.9494 -53369.8425 307.4363 -88459.7920 -53188.8575 308.1678 -12247.0839 184.2345 453570.3882 19.9583 18.8171 SMD 296800 -11.8636 -12.8174 4.94507 0 0 -176.134 PRESSURE: 296800 -12290.2 -54.2179 10.2764 -54.2179 -11265.3 1.14055 -4.05385 24.306 -14154.1 GPRESSURE: 296800 68.4105 -29.7202 -92.6722 -58.2998 367.036 100.336 18.6276 71.9888 -1908.59 PRESSAVG: 296800 671.146 -24.469 114.26 -24.469 691.644 -34.4025 97.9239 -11.3697 -1377.11 GPRESSAVG: 296800 664.954 -20.5575 114.742 -18.0816 689.457 -31.073 101.899 -17.0886 -1378.95 ENERGY: 296800 6330.5884 12206.8444 5039.5146 240.3578 -113224.1223 913.6994 2.8003 0.0000 35102.2317 -53388.0856 307.5439 -88490.3173 -53203.5954 308.6368 -12569.8520 -491.0480 455408.7443 -4.7736 -8.1786 SMD 296900 -11.1119 -12.7587 4.56017 0 0 -149.461 PRESSURE: 296900 -11989.9 297.97 345.726 297.97 -12362.3 -32.3141 330.363 -19.5391 -13655.1 GPRESSURE: 296900 241.398 27.6688 446.185 389.519 -189.351 -117.169 182.726 31.2124 -1614.52 PRESSAVG: 296900 678.264 1.83283 93.4123 1.83283 616.232 -88.6874 77.4972 -72.0009 -1208.16 GPRESSAVG: 296900 673.408 10.448 87.2044 -12.4846 616.073 -100.463 80.2159 -62.0599 -1205.21 ENERGY: 296900 6345.9467 12066.9393 5028.5973 251.1554 -112992.3961 609.2013 2.0189 0.0000 35305.5903 -53382.9469 309.3256 -88688.5372 -53193.9822 308.0174 -12669.0775 -520.8232 455191.2455 28.7791 28.0910 SMD 297000 -10.3342 -12.828 4.39442 0 0 -138.014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 297000 -11423.1 -293.144 -41.1509 -293.144 -12024.3 107.493 -53.416 122.532 -13500.2 GPRESSURE: 297000 783.595 -175.148 67.34 -144.618 622.138 118.948 144.958 105.25 -1043.77 PRESSAVG: 297000 588.502 63.1218 175.784 63.1218 577.381 29.5427 161.649 40.0008 -1333.44 GPRESSAVG: 297000 593.999 66.649 174.998 75.7539 582.213 38.9936 170.41 38.36 -1332.06 TIMING: 297000 CPU: 6889.77, 0.0232837/step Wall: 6889.77, 0.0232837/step, 36.8853 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 297000 6266.3436 12290.2116 5040.1014 245.8870 -113499.4556 1153.9583 1.5586 0.0000 35118.1315 -53383.2638 307.6832 -88501.3952 -53201.8327 307.6791 -12315.8641 120.6540 453794.1411 -55.8508 -51.9492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 297000 WRITING COORDINATES TO DCD FILE AT STEP 297000 WRITING COORDINATES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART VELOCITIES SMD 297100 -10.376 -12.5658 4.67653 0 0 -157.685 PRESSURE: 297100 -11533.6 98.0471 47.5384 98.0471 -11991.4 298.054 37.9314 313.636 -14078.2 GPRESSURE: 297100 501.14 -22.6589 115.659 -213.687 400.396 177.799 159.267 119.498 -1668.04 PRESSAVG: 297100 719.931 -5.83494 186.028 -5.83494 730.668 -61.0609 176.185 -43.1211 -1373.41 GPRESSAVG: 297100 713.14 -6.62675 189.786 -22.1346 728.896 -78.2998 166.036 -35.1782 -1374.34 ENERGY: 297100 6413.7721 12098.9794 5000.3293 258.9106 -113369.4773 951.7380 1.2039 0.0000 35224.2049 -53420.3392 308.6126 -88644.5441 -53233.3958 308.0249 -12534.3955 -255.5000 454259.8020 25.7296 22.5645 SMD 297200 -10.8594 -12.5014 4.68054 0 0 -158.033 PRESSURE: 297200 -12200.1 266.269 40.0958 266.269 -11761.9 -412.978 26.227 -403.633 -13856.1 GPRESSURE: 297200 126.055 -105.533 -11.1624 109.049 534.903 -296.598 -90.5157 -245.149 -1650.41 PRESSAVG: 297200 620.389 58.8088 71.6558 58.8088 671.577 -21.1782 58.7074 -8.86135 -1204.91 GPRESSAVG: 297200 626.18 52.6432 75.7894 69.6725 666.48 -10.2904 62.4658 -17.246 -1211.12 ENERGY: 297200 6249.9624 12199.5395 5031.1823 238.7972 -113161.7417 870.7222 1.3487 0.0000 35120.2740 -53449.9153 307.7020 -88570.1893 -53257.6798 307.7453 -12606.0026 -329.8179 454170.5168 29.0187 27.1801 SMD 297300 -11.2863 -13.4104 4.96178 0 0 -177.642 PRESSURE: 297300 -11437.6 426.105 202.783 426.105 -12052.7 -201.149 188.459 -192.29 -13736 GPRESSURE: 297300 834.154 269.372 231.364 167.013 441.427 -190.288 -27.5643 -2.77546 -1477.16 PRESSAVG: 297300 750.879 1.42904 57.1094 1.42904 692.605 -77.0238 45.8398 -68.9616 -1410.29 GPRESSAVG: 297300 761.902 0.796994 54.6147 1.12428 693.126 -78.4719 39.0984 -61.9944 -1411.68 ENERGY: 297300 6340.5504 12093.7843 5064.7530 263.3437 -113488.0486 1168.0963 1.8136 0.0000 35200.5526 -53355.1548 308.4053 -88555.7074 -53175.2854 308.2799 -12408.7505 -67.1939 453371.3067 11.0641 14.4503 SMD 297400 -11.3817 -13.4209 4.53565 0 0 -148.105 PRESSURE: 297400 -11413.4 -11.3412 153.305 -11.3412 -11014.2 -115.508 135.158 -97.4384 -13223.7 GPRESSURE: 297400 747.266 -54.5797 177.753 -20.6149 1043.4 -128.87 262.574 -67.3358 -1038.52 PRESSAVG: 297400 709.205 47.9715 222.74 47.9715 673.414 -70.1348 205.851 -56.1498 -1434.67 GPRESSAVG: 297400 697.709 45.3531 228.259 54.3109 675.26 -69.7531 206.446 -59.4098 -1432.23 ENERGY: 297400 6284.0892 12050.3648 5039.7914 252.0127 -113660.5975 1224.5626 2.0371 0.0000 35356.9027 -53450.8369 309.7752 -88807.7396 -53266.6993 308.3849 -11883.7676 250.7141 453482.9183 -17.3511 -19.7531 SMD 297500 -11.0491 -13.822 4.31161 0 0 -132.608 PRESSURE: 297500 -12066.2 -168.256 78.1815 -168.256 -11746.9 -248.566 60.995 -234.715 -14271.1 GPRESSURE: 297500 293.196 -151.716 156.085 -140.683 268.956 -148.778 218.703 -233.554 -1854.23 PRESSAVG: 297500 744.025 -2.68437 101.975 -2.68437 646.933 -172.818 82.3556 -157.504 -1405.24 GPRESSAVG: 297500 749.959 -5.3476 92.3844 -5.48085 644.069 -163.362 100.899 -170.151 -1404.26 ENERGY: 297500 6454.4754 12164.2475 5012.0891 231.1096 -113470.8078 1085.6067 2.4461 0.0000 35024.6712 -53496.1622 306.8644 -88520.8334 -53310.5189 308.8835 -12694.7254 -430.6913 453975.7371 -4.7593 -3.4121 SMD 297600 -10.9257 -13.4386 4.32904 0 0 -133.889 PRESSURE: 297600 -12075.7 -176.591 -41.34 -176.591 -11251.5 -135.322 -51.9434 -124.173 -13359.5 GPRESSURE: 297600 433.409 -140.647 277.816 -98.6195 879.982 -166.378 184.417 -20.6198 -1165.3 PRESSAVG: 297600 728.569 -71.0818 198.893 -71.0818 745.334 -158.207 186.429 -146.585 -1472.02 GPRESSAVG: 297600 724.406 -62.3999 211.137 -64.9919 751.264 -172.061 163.588 -137.782 -1466.98 ENERGY: 297600 6343.9008 12158.9911 4971.3711 244.8919 -113269.0783 901.8165 1.3076 0.0000 35045.1735 -53601.6258 307.0440 -88646.7993 -53414.5410 308.2672 -12228.9077 49.3642 454350.6391 0.6269 2.8978 SMD 297700 -10.9282 -13.3562 4.59682 0 0 -152.563 PRESSURE: 297700 -11661.3 -161.941 31.5307 -161.941 -11284.5 -294.967 31.3783 -292.216 -13515.1 GPRESSURE: 297700 919.887 -95.9487 53.8903 -262.86 734.105 -53.1547 18.0268 -75.3597 -1196 PRESSAVG: 297700 662.411 -125.262 199.51 -125.262 588.621 -134.254 194.016 -126.215 -1394.23 GPRESSAVG: 297700 662.748 -129.025 193.364 -131.8 593.401 -133.687 189.967 -129.274 -1400.28 ENERGY: 297700 6277.9163 12198.5307 4981.6617 235.3254 -113459.1965 1152.5238 1.8505 0.0000 35055.7833 -53555.6049 307.1370 -88611.3882 -53372.6178 307.4398 -12153.6300 152.6648 453726.1211 -47.7318 -48.0427 SMD 297800 -11.1419 -13.4601 4.84254 0 0 -169.705 PRESSURE: 297800 -11423.3 -119.513 153.087 -119.513 -11281.7 338.967 152.759 333.934 -14034 GPRESSURE: 297800 980.721 -122.89 -95.1712 -26.989 924.656 208.21 -50.6769 33.866 -1322.63 PRESSAVG: 297800 797.376 -71.7836 145.439 -71.7836 699.388 -52.2154 145.352 -56.6558 -1484.16 GPRESSAVG: 297800 790.569 -69.8132 144.222 -72.6244 692.774 -46.6158 140.69 -54.7202 -1477.82 ENERGY: 297800 6363.4582 12106.5637 4987.9793 256.3007 -113588.1139 1172.5641 1.1726 0.0000 35187.7175 -53512.3579 308.2929 -88700.0754 -53327.8861 307.6447 -12246.3282 194.2496 453783.7239 4.2023 1.8420 SMD 297900 -11.0617 -13.3033 5.1371 0 0 -190.24 PRESSURE: 297900 -11688.7 -152.287 597.079 -152.287 -11493.3 -166.794 588.242 -163.158 -13591.8 GPRESSURE: 297900 545.697 -279.042 383.227 -269.947 583.703 -342.094 309.607 -234.566 -1554.83 PRESSAVG: 297900 629.864 -127.772 145.908 -127.772 712.668 4.75575 140.386 6.37662 -1326.14 GPRESSAVG: 297900 626.457 -123.488 131.747 -126.209 712.61 -4.65919 151.472 6.21386 -1332.82 ENERGY: 297900 6316.7928 12226.7690 4976.0298 239.9408 -113635.9732 1095.0957 1.6268 0.0000 35203.4377 -53576.2807 308.4306 -88779.7184 -53390.6553 308.2742 -12257.9166 -141.8092 454333.4659 5.4639 2.0830 SMD 298000 -10.9397 -13.1686 4.72294 0 0 -161.535 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 298000 -11070.8 -358.338 222.927 -358.338 -11071.8 186.349 214.093 193.765 -13538.9 GPRESSURE: 298000 950.383 -144.118 165.803 -170.79 842.965 100.759 25.2079 79.6597 -1448.74 PRESSAVG: 298000 677.796 -137.866 233.318 -137.866 715.014 50.5157 226.591 59.1903 -1388.59 GPRESSAVG: 298000 689.782 -140.434 246.283 -133.644 715.892 57.601 216.627 55.7552 -1387.32 TIMING: 298000 CPU: 6913.08, 0.0233097/step Wall: 6913.08, 0.0233097/step, 36.9199 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 298000 6355.6572 12143.6642 5038.2731 261.5051 -113680.3404 1204.4879 2.7283 0.0000 35120.7371 -53553.2875 307.7061 -88674.0247 -53370.3183 307.9058 -11893.8358 114.8689 453541.6785 1.4048 6.1168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 298000 WRITING COORDINATES TO DCD FILE AT STEP 298000 WRITING COORDINATES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART VELOCITIES SMD 298100 -10.941 -13.3217 4.31963 0 0 -133.583 PRESSURE: 298100 -11084.9 -142.531 383.652 -142.531 -11393.3 -187.454 375.308 -178.266 -13393.4 GPRESSURE: 298100 950.689 -126.733 337.245 -212.317 909.872 -302.878 308.127 -223.442 -1175.1 PRESSAVG: 298100 833.75 -92.8363 218.229 -92.8363 591.108 -53.2537 207.474 -45.8522 -1410.98 GPRESSAVG: 298100 833.862 -94.0722 217.135 -101.612 596.003 -52.0781 214.025 -50.6788 -1402.2 ENERGY: 298100 6343.3423 12237.8729 5037.9084 239.2018 -113891.6628 1421.9495 1.2250 0.0000 35063.4691 -53546.6939 307.2043 -88610.1630 -53364.2187 308.1901 -11957.1651 228.4862 454550.5396 4.6261 9.2202 SMD 298200 -10.787 -13.4481 4.3562 0 0 -136.193 PRESSURE: 298200 -11780.6 -175.697 363.927 -175.697 -11662.8 60.1881 351.072 65.6351 -14216.8 GPRESSURE: 298200 567.459 -156.158 141.094 -171.654 501.892 -57.3958 185.916 36.9486 -1740.85 PRESSAVG: 298200 716.509 -41.9351 315.772 -41.9351 541.68 -108.12 306.213 -101.301 -1274.82 GPRESSAVG: 298200 712.77 -35.8261 319.053 -42.0198 538.967 -103.205 312.943 -107.964 -1273.11 ENERGY: 298200 6379.7638 12190.3597 4996.2133 241.2891 -113601.5601 1099.9129 1.0373 0.0000 35161.0039 -53531.9800 308.0588 -88692.9839 -53343.6246 308.3176 -12553.3927 -223.8338 455310.7000 -5.5436 -7.1226 SMD 298300 -10.5509 -13.0818 4.49492 0 0 -145.901 PRESSURE: 298300 -11843.4 -178.453 340.485 -178.453 -11844.8 -189.224 333.261 -178.719 -13379 GPRESSURE: 298300 648.616 -102.033 225.979 -291.091 281.191 -164.009 108.838 -76.0225 -992.83 PRESSAVG: 298300 692.608 -69.3041 148.706 -69.3041 588.382 12.7238 137.988 23.2752 -1328.1 GPRESSAVG: 298300 691.928 -82.1562 142.309 -69.0646 584.464 6.72712 132.077 43.117 -1331.9 ENERGY: 298300 6352.8211 12168.4901 4976.8144 243.7555 -113664.8418 1247.4866 1.1863 0.0000 35078.6919 -53595.5959 307.3377 -88674.2878 -53404.9397 307.5066 -12355.7436 -21.0079 455167.4112 -15.7041 -18.5019 SMD 298400 -10.6548 -12.8277 4.6662 0 0 -157.87 PRESSURE: 298400 -11937.5 3.77934 529.803 3.77934 -11239 -178.325 512.242 -185.357 -13190 GPRESSURE: 298400 569.584 -43.7149 364.603 -175.494 835.745 59.5999 187.813 -49.0833 -929.852 PRESSAVG: 298400 640.262 -35.054 226.294 -35.054 545.207 -103.362 213.379 -98.7844 -1200.65 GPRESSAVG: 298400 642.056 -32.2585 235.895 -32.9808 550.394 -109.335 202.872 -96.7922 -1206 ENERGY: 298400 6287.1830 12267.4518 4962.9183 240.8033 -113869.0262 1472.9059 2.4411 0.0000 35128.8477 -53506.4752 307.7771 -88635.3228 -53325.9281 307.0414 -12122.1660 158.4921 455578.4965 -5.0609 -4.5183 SMD 298500 -11.0041 -12.8422 4.77747 0 0 -165.671 PRESSURE: 298500 -11277.1 91.4627 144.986 91.4627 -11606.8 -159.179 129.614 -160.905 -13259.3 GPRESSURE: 298500 1103.9 -22.6512 98.5192 150.898 548.252 -7.34631 276.933 -80.943 -598.396 PRESSAVG: 298500 657.338 -38.5573 197.067 -38.5573 684.943 -53.796 180.172 -55.7385 -1339.14 GPRESSAVG: 298500 652.623 -35.269 197.166 -43.417 682.091 -48.6455 188.96 -66.1383 -1336.57 ENERGY: 298500 6357.2220 12189.4331 5068.3150 228.1323 -114100.2934 1682.3106 2.3123 0.0000 35105.5503 -53467.0178 307.5730 -88572.5681 -53287.5896 308.6194 -12047.7290 351.2505 455593.3742 1.0479 -0.6202 SMD 298600 -11.0984 -12.9244 4.60104 0 0 -153.482 PRESSURE: 298600 -11800.9 -63.8383 240.543 -63.8383 -11505.3 -111.875 231.378 -114.124 -13342.7 GPRESSURE: 298600 613.69 -136.077 136.402 -116.385 784.988 -1.57916 158.181 -60.3392 -767.869 PRESSAVG: 298600 729.252 -49.3115 179.659 -49.3115 693.812 -104.328 169.842 -106.25 -1349.69 GPRESSAVG: 298600 727.822 -52.1925 167.92 -47.9526 695.155 -105.945 176.807 -110.844 -1351.13 ENERGY: 298600 6353.3765 12274.9787 5046.6790 248.0158 -113881.0088 1408.5381 2.1241 0.0000 35031.0865 -53516.2100 306.9206 -88547.2964 -53329.7662 308.0751 -12216.2963 210.2696 455940.2874 24.4567 23.9476 SMD 298700 -11.3279 -13.0156 4.50194 0 0 -146.666 PRESSURE: 298700 -11553.5 -45.2686 12.6432 -45.2686 -11260 210.868 7.88922 202.705 -13252.5 GPRESSURE: 298700 590.969 -280.433 31.4203 1.1492 935.713 147.56 -238.361 194.094 -1220.04 PRESSAVG: 298700 540.921 -129.949 156.614 -129.949 661.51 -80.378 149.383 -84.7226 -1217.49 GPRESSAVG: 298700 539.899 -136.775 153.699 -122.53 658.574 -84.4697 155.847 -76.0621 -1223.42 ENERGY: 298700 6344.5606 12195.0796 5095.5712 253.8463 -113562.0370 1278.9737 2.1227 0.0000 34820.5193 -53571.3635 305.0757 -88391.8829 -53390.4166 307.2555 -12022.0155 102.2151 455440.6509 -5.0191 -8.3142 SMD 298800 -11.3096 -13.3911 5.05478 0 0 -185.146 PRESSURE: 298800 -11888.3 144.459 441.642 144.459 -11530.3 -289.378 437.21 -292.398 -14022.4 GPRESSURE: 298800 223.365 135.741 235.549 -58.1078 396.63 -424.429 118.627 -301.541 -1746.7 PRESSAVG: 298800 648.759 -154.809 125.249 -154.809 603.673 -35.7947 119.396 -41.359 -1257.8 GPRESSAVG: 298800 649.574 -153.005 134.526 -166.754 592.707 -35.8199 97.5643 -49.6999 -1246.85 ENERGY: 298800 6262.2402 12248.3098 5097.8829 232.8466 -113636.4166 1155.1865 3.2465 0.0000 35071.1184 -53565.5859 307.2713 -88636.7043 -53378.5422 307.3173 -12480.3257 -375.5694 455886.9713 -1.7888 -1.5245 SMD 298900 -10.7919 -13.4715 4.69892 0 0 -160.491 PRESSURE: 298900 -11750.9 179.88 151.011 179.88 -11303.4 -399.128 147.169 -405.045 -13621.1 GPRESSURE: 298900 567.285 164.615 4.76158 121.661 540.785 -313.638 77.3556 -321.472 -1226.39 PRESSAVG: 298900 679.085 -162.191 179.145 -162.191 541.222 -40.85 170.932 -47.2864 -1208.34 GPRESSAVG: 298900 680.617 -148.443 183.607 -161.323 545.638 -38.3345 175.94 -42.9219 -1211.48 ENERGY: 298900 6345.5686 12310.0471 5019.5636 235.3083 -113659.4346 1277.9758 1.8421 0.0000 34867.8080 -53601.3212 305.4900 -88469.1292 -53417.0732 306.9312 -12225.1362 -39.4385 455847.4701 3.9886 4.9258 SMD 299000 -10.5138 -13.3625 4.39813 0 0 -139.662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 299000 -11748.7 -29.1913 575.823 -29.1913 -10678.4 300.748 566.564 299.4 -12962.1 GPRESSURE: 299000 587.877 -138.191 306.958 83.9856 1121.94 266.756 273.047 395.572 -670.39 PRESSAVG: 299000 501.965 -89.5834 256.397 -89.5834 534.974 -32.9153 246.756 -34.5629 -1062.2 GPRESSAVG: 299000 503.301 -102.95 255.826 -83.2877 540.605 -34.2452 249.812 -30.2961 -1068.5 TIMING: 299000 CPU: 6936.34, 0.0232594/step Wall: 6936.34, 0.0232594/step, 36.8338 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 299000 6266.2429 12092.7590 4967.8385 240.1607 -113353.2257 1217.7179 1.7503 0.0000 35047.9239 -53518.8324 307.0681 -88566.7563 -53336.3991 307.3593 -11796.3803 346.4767 456335.3356 -8.4213 -8.1983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 299000 WRITING COORDINATES TO DCD FILE AT STEP 299000 WRITING COORDINATES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART VELOCITIES SMD 299100 -10.6228 -13.6013 4.52549 0 0 -148.58 PRESSURE: 299100 -11466.9 -322.785 429.319 -322.785 -11255.6 -100.16 424.42 -99.4795 -13016.8 GPRESSURE: 299100 491.237 -187.954 96.9893 -172.135 595.259 -174.286 52.425 21.843 -1097.79 PRESSAVG: 299100 600.098 -121.071 203.998 -121.071 669.067 -25.7876 197.648 -25.2267 -1259.32 GPRESSAVG: 299100 596.292 -126.097 187.66 -116.048 667.778 -21.0667 204.113 -23.1944 -1260.89 ENERGY: 299100 6296.4318 12265.3531 5002.5326 261.8183 -113371.1634 1216.3697 1.2450 0.0000 34891.0497 -53436.3631 305.6937 -88327.4128 -53250.7762 306.5377 -11913.0927 -3.7634 456791.6626 3.2828 1.0587 SMD 299200 -10.9144 -13.4129 4.26746 0 0 -130.722 PRESSURE: 299200 -11203.9 -226.266 444.778 -226.266 -11523.9 -47.193 437.454 -36.364 -13328 GPRESSURE: 299200 810.178 -180.104 356.498 -262.429 767.308 -19.0172 241.346 51.2903 -1075.53 PRESSAVG: 299200 550.469 -28.8638 203.743 -28.8638 557.385 -23.107 194.827 -16.4668 -1183.04 GPRESSAVG: 299200 556.81 -21.2811 215.758 -27.5288 558.615 -21.1401 187.084 -18.8364 -1177.49 ENERGY: 299200 6320.1108 12259.2836 4984.0168 262.3066 -113715.4559 1371.1483 2.4416 0.0000 35121.2444 -53394.9038 307.7105 -88516.1482 -53216.6891 307.5968 -12018.5947 167.3172 455725.6176 -25.0625 -20.6867 SMD 299300 -10.7391 -13.126 4.59012 0 0 -153.209 PRESSURE: 299300 -12168.9 -416.981 87.4396 -416.981 -12150 -26.0927 78.9942 -19.5213 -13304.6 GPRESSURE: 299300 80.3565 -306.039 -139.354 -344.744 407.311 -136.597 188.362 -17.1561 -1148.14 PRESSAVG: 299300 490.631 -66.6021 149.089 -66.6021 713.888 -86.2507 144.506 -77.5154 -1229.52 GPRESSAVG: 299300 484.808 -63.7697 151.705 -79.7427 715.707 -95.6587 149.65 -80.041 -1233.57 ENERGY: 299300 6362.7768 12258.0002 5023.6549 249.9994 -113513.8729 1216.0269 1.9382 0.0000 35042.5100 -53358.9666 307.0207 -88401.4766 -53181.8442 308.7334 -12541.1536 -220.1569 456394.7673 -8.3321 -11.0196 SMD 299400 -10.7438 -13.0337 4.77933 0 0 -166.425 PRESSURE: 299400 -11827.1 -13.5457 -7.86893 -13.5457 -11411.3 399.523 -24.5731 404.942 -13487.4 GPRESSURE: 299400 596.103 -160.689 47.7901 -55.2676 794.551 174.016 192.844 268.881 -1255.93 PRESSAVG: 299400 526.053 -110.07 128.136 -110.07 561.452 11.3881 116.338 14.5679 -1133.93 GPRESSAVG: 299400 522.237 -114.473 123.54 -115.389 560.941 2.27921 106.889 13.4005 -1135.33 ENERGY: 299400 6313.2600 12189.6605 5078.8675 237.8104 -113564.3339 1085.4774 3.2415 0.0000 35162.3254 -53493.6912 308.0704 -88656.0166 -53308.1729 307.4706 -12241.9168 44.9089 455552.5131 -15.4736 -17.3851 SMD 299500 -11.2093 -13.2721 4.82537 0 0 -169.693 PRESSURE: 299500 -12047.2 -154.635 152.638 -154.635 -11884.9 -277.743 137.598 -280.922 -14286.2 GPRESSURE: 299500 223.415 -152.411 190.069 27.8114 52.7765 -349.527 75.4837 -83.0427 -1992.91 PRESSAVG: 299500 527.626 -55.036 138.735 -55.036 643.555 -61.87 124.404 -62.7671 -1149.52 GPRESSAVG: 299500 532.637 -50.9348 137.956 -35.816 636.666 -58.299 141.832 -59.444 -1138.4 ENERGY: 299500 6420.0240 12183.3410 5026.1887 225.6885 -113432.2759 1053.2998 3.1184 0.0000 35051.9118 -53468.7038 307.1031 -88520.6156 -53285.4844 307.8538 -12739.4158 -572.2388 455108.7978 7.2216 10.3025 SMD 299600 -11.0286 -12.656 4.6157 0 0 -155.195 PRESSURE: 299600 -11918.6 -3.84187 185.178 -3.84187 -11099.8 72.0367 170.695 70.8515 -13525.1 GPRESSURE: 299600 502.217 152.67 116.418 -90.1214 796.014 306.045 -102.317 141.5 -1299.5 PRESSAVG: 299600 509.789 28.3257 207.797 28.3257 551.216 36.4836 193.784 35.2995 -1097.26 GPRESSAVG: 299600 512.584 19.9933 204.353 24.4777 553.98 46.8538 178.12 32.085 -1100.68 ENERGY: 299600 6324.5344 12111.3235 5092.4686 252.7061 -113264.4862 1016.0115 2.4131 0.0000 35003.6042 -53461.4249 306.6798 -88465.0291 -53276.2422 307.3576 -12181.1755 -0.4223 454747.0605 -12.0860 -11.3704 SMD 299700 -10.4973 -12.4016 4.39632 0 0 -140.022 PRESSURE: 299700 -11483 283.621 215.32 283.621 -11003.2 121.047 202.299 115.821 -13427.9 GPRESSURE: 299700 722.43 72.0515 99.4418 230.599 910.93 283.802 166.374 186.939 -1094.52 PRESSAVG: 299700 544.664 28.8748 209.646 28.8748 677.722 -15.5167 194.846 -18.012 -1163.51 GPRESSAVG: 299700 545.956 32.4131 215.567 25.1218 670.818 -15.108 202.863 -8.81605 -1162.64 ENERGY: 299700 6384.7716 12077.1472 5106.5218 234.5127 -113188.8864 1055.7926 2.0488 0.0000 34911.6244 -53416.4673 305.8739 -88328.0917 -53231.9826 307.4462 -11971.3861 179.6138 454873.3320 19.6264 18.0460 SMD 299800 -10.5714 -13.3381 5.02486 0 0 -183.762 PRESSURE: 299800 -11673.3 91.1468 465.216 91.1468 -11232.6 226.212 458.234 223.163 -13299.2 GPRESSURE: 299800 577.202 216.131 177.601 260.839 439.846 235.63 302.571 248.428 -1111.52 PRESSAVG: 299800 589.426 42.6675 230.529 42.6675 519.635 29.2456 218.492 24.053 -1170.42 GPRESSAVG: 299800 585.575 44.3767 222.886 43.8538 531.632 29.8522 217.911 12.2097 -1174.79 ENERGY: 299800 6370.6673 12242.7423 5067.6435 244.4163 -113222.5414 903.4302 2.1944 0.0000 34999.3813 -53392.0662 306.6428 -88391.4475 -53207.0777 307.1551 -12068.3346 -31.4890 455722.5461 -20.4525 -19.1942 SMD 299900 -10.3872 -13.6405 4.91062 0 0 -175.895 PRESSURE: 299900 -11532.9 -205.277 394.668 -205.277 -11513.4 81.7895 385.609 82.4985 -12499 GPRESSURE: 299900 948.634 -243.066 421.175 -186.902 660.574 -125.484 303.366 123.692 -451.503 PRESSAVG: 299900 744.772 -2.19343 233.973 -2.19343 501.752 162.901 228.586 163.386 -1245.77 GPRESSAVG: 299900 742.865 0.473325 233.304 -2.6099 507.677 156.495 231.738 166.714 -1238.49 ENERGY: 299900 6348.6150 12162.6971 5040.9079 242.5047 -113724.1285 1284.3277 1.7857 0.0000 35211.5099 -53431.7805 308.5014 -88643.2904 -53244.5468 308.0444 -11848.4355 385.9016 454950.3167 0.2519 4.0190 SMDTITLE: TS CURRENT_POSITION FORCE SMD 300000 -10.8834 -12.7878 4.55557 0 0 -151.296 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 300000 -11670.7 -345.427 624.752 -345.427 -11681 -89.0484 613.998 -85.798 -13738.8 GPRESSURE: 300000 803.634 -214.289 313.737 -147.528 777.809 -87.6382 381.521 33.8844 -1414.84 PRESSAVG: 300000 650.391 -95.7532 302.336 -95.7532 484.233 -50.9583 292.316 -51.7239 -1152.14 GPRESSAVG: 300000 653.561 -91.4916 305.165 -105.834 481.278 -46.345 287.696 -43.1546 -1155.48 TIMING: 300000 CPU: 6959.53, 0.0231862/step Wall: 6959.53, 0.0231862/step, 36.7115 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 6378.1113 12211.5717 5045.1902 242.5346 -113358.1929 1113.7534 2.5879 0.0000 35049.4253 -53315.0185 307.0813 -88364.4439 -53134.7011 307.8345 -12363.5131 55.5340 455704.8290 -5.8401 -6.8811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES SMD 300100 -10.275 -13.1252 4.55632 0 0 -151.417 PRESSURE: 300100 -11949.3 -223.322 102.974 -223.322 -12337.2 -66.0943 97.7243 -57.4776 -14011.8 GPRESSURE: 300100 611.999 -93.9735 104.935 -89.9694 5.19702 -5.24502 204.591 -149.909 -1525.92 PRESSAVG: 300100 685.144 -103.113 182.34 -103.113 509.258 38.061 174.598 40.5251 -1230.29 GPRESSAVG: 300100 681.036 -102.389 187.775 -107.243 506.084 33.344 178.919 32.2062 -1233.87 ENERGY: 300100 6414.9830 12149.6061 5088.3237 240.2571 -113470.9930 1184.5104 0.9885 0.0000 35082.8996 -53309.4247 307.3745 -88392.3242 -53126.5200 308.0379 -12766.0906 -302.9066 455605.0829 -11.9615 -15.5835 SMD 300200 -10.3597 -13.4212 4.23747 0 0 -129.333 PRESSURE: 300200 -11605.3 -94.1322 -253.279 -94.1322 -11760.9 2.28978 -263.8 16.3476 -13383.9 GPRESSURE: 300200 732.519 -250.624 -150.277 -302.374 609.554 148.432 -76.642 56.0888 -1243.61 PRESSAVG: 300200 851.219 -73.2394 237.684 -73.2394 493.056 101.484 228.166 115.892 -1190.97 GPRESSAVG: 300200 846.183 -78.1549 233.726 -66.086 492.392 93.412 229.059 125.496 -1190.6 ENERGY: 300200 6386.0145 12123.5330 5044.1900 248.1171 -113464.3992 1170.3698 1.4058 0.0000 35102.9376 -53387.8315 307.5501 -88490.7691 -53201.0350 308.0693 -12250.0514 32.8215 455825.1535 51.1011 49.3242 LDB: ============= START OF LOAD BALANCING ============== 7008.57 LDB: ============== END OF LOAD BALANCING =============== 7008.57 SMD 300300 -10.7183 -13.576 4.41156 0 0 -141.498 PRESSURE: 300300 -11088.9 -93.9729 224.554 -93.9729 -12079.7 -164.719 210.285 -158.974 -12384.4 GPRESSURE: 300300 1021.15 -108.415 295.18 -215.096 616.776 -158.37 223.433 -39.9468 -376.96 PRESSAVG: 300300 625.075 -24.2203 145.397 -24.2203 484.165 -66.5692 132.755 -55.8818 -1231.13 GPRESSAVG: 300300 621.574 -25.1171 148.908 -16.0612 494.714 -53.8 135.03 -65.9461 -1225.92 ENERGY: 300300 6342.6067 12164.2492 5024.5832 247.6336 -113585.5277 1379.5098 1.2164 0.0000 35102.4320 -53323.2969 307.5457 -88425.7289 -53137.8118 308.5193 -11851.0390 420.3211 454700.5420 -40.6288 -36.5441 LDB: ============= START OF LOAD BALANCING ============== 7010.91 LDB: TIME 7010.91 LOAD: AVG 1.54018 MAX 1.57942 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25962 LDB: TIME 7010.91 LOAD: AVG 1.54018 MAX 1.57942 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25962 LDB: ============== END OF LOAD BALANCING =============== 7010.91 SMD 300400 -11.1027 -13.4867 4.70596 0 0 -162.022 PRESSURE: 300400 -11321.5 33.577 282.757 33.577 -11338.6 -95.0354 267.269 -82.8381 -13130.2 GPRESSURE: 300400 631.76 -68.133 261.711 -192.084 861.206 -192.792 430.91 -214.271 -897.933 PRESSAVG: 300400 460.709 -27.6409 135.207 -27.6409 599.229 47.1851 122.009 54.5907 -1104.78 GPRESSAVG: 300400 472.216 -31.9769 125.567 -30.5463 597.676 42.2814 123.452 57.403 -1112.87 ENERGY: 300400 6335.3105 12249.8760 5010.8907 237.7391 -113486.8455 1339.6749 2.0042 0.0000 35045.3290 -53266.0211 307.0454 -88311.3501 -53086.1390 308.0548 -11930.1074 198.3443 455334.9383 -14.9477 -14.3270 SMD 300500 -10.8246 -13.6597 5.08055 0 0 -188.118 PRESSURE: 300500 -12068.2 280.788 -90.4374 280.788 -12172.1 -12.0211 -102.228 8.11191 -13492.9 GPRESSURE: 300500 25.9713 -94.7785 187.182 199.634 93.1037 -251.767 -31.3451 -22.9462 -1339.57 PRESSAVG: 300500 636.375 -35.6082 97.3878 -35.6082 542.451 24.0073 83.4239 37.6223 -1100.56 GPRESSAVG: 300500 636.913 -28.6864 111.407 -35.0635 533.927 28.7175 72.2375 31.9523 -1099.32 ENERGY: 300500 6424.6962 12250.7468 5030.1540 238.7019 -113521.3022 1205.0589 1.7578 0.0000 35111.5168 -53258.6699 307.6253 -88370.1867 -53071.3868 307.7798 -12577.7428 -406.8318 455396.4037 26.0904 23.8399 SMD 300600 -10.5391 -13.839 4.77337 0 0 -166.845 PRESSURE: 300600 -11391.5 -139.698 530.951 -139.698 -11127.4 212.581 527.316 219.848 -12688.2 GPRESSURE: 300600 666.642 -83.2699 227.491 -73.2152 1070.84 -14.426 324.115 54.1195 -669.262 PRESSAVG: 300600 699.395 -123.822 103.733 -123.822 516.795 16.5168 95.3818 28.2278 -1216.82 GPRESSAVG: 300600 696.371 -130.973 93.1148 -118.345 516.628 10.0289 97.7235 36.7294 -1221.07 ENERGY: 300600 6342.4771 12303.7966 4972.0281 226.7359 -113497.1001 1360.2015 1.6446 0.0000 35083.2654 -53206.9508 307.3778 -88290.2162 -53024.6758 308.8343 -11735.6828 356.0750 456270.3164 -0.2094 -2.6888 SMD 300700 -10.8849 -13.1689 5.09961 0 0 -189.581 PRESSURE: 300700 -11288.2 -9.72359 177.041 -9.72359 -11763.9 -39.9458 175.787 -24.8456 -12944.8 GPRESSURE: 300700 750.829 117.988 39.4022 109.847 583.083 -207.739 105.9 -167.215 -1065.17 PRESSAVG: 300700 622.518 -118.785 124.673 -118.785 516.233 -54.33 122.985 -42.993 -1105.79 GPRESSAVG: 300700 626.023 -116.909 123.754 -121.415 513.492 -43.9862 122.716 -44.4633 -1096.16 ENERGY: 300700 6305.0060 12208.1643 5010.0311 233.2252 -113490.7136 1308.4092 1.8126 0.0000 35184.7099 -53239.3553 308.2665 -88424.0652 -53047.0323 308.1733 -11998.9455 89.5797 456098.7559 10.9864 14.4525 SMD 300800 -11.0523 -12.488 4.87017 0 0 -173.709 PRESSURE: 300800 -11333.3 -372.171 352.661 -372.171 -11580.1 162.588 343.741 186.09 -13108.3 GPRESSURE: 300800 760.595 13.6764 134.893 -135.038 359.945 28.1992 111.071 -28.3849 -1219.6 PRESSAVG: 300800 558.099 -131.477 229.673 -131.477 524.556 36.3958 223.731 54.3182 -1109.65 GPRESSAVG: 300800 554.96 -117.617 234.659 -127.791 526.972 37.8144 226.288 44.5141 -1113.49 ENERGY: 300800 6364.9644 12309.9373 4972.1363 234.3729 -113447.5723 1238.3617 2.7493 0.0000 35177.7352 -53147.3151 308.2054 -88325.0504 -52958.3879 308.1843 -12007.1952 -33.0201 456422.4231 -8.9979 -10.5207 SMD 300900 -11.4369 -12.2111 5.08901 0 0 -188.983 PRESSURE: 300900 -11462.8 -151.944 95.2226 -151.944 -11786.8 122.689 90.8622 142.152 -12757.4 GPRESSURE: 300900 836.936 43.3449 148.893 -152.108 468.517 243.08 65.8231 270.732 -812.214 PRESSAVG: 300900 642.003 -155.83 193.855 -155.83 475.336 -75.8024 186.077 -57.9828 -1045.01 GPRESSAVG: 300900 648.01 -158.175 188.497 -168.215 473.051 -72.2703 190.016 -57.3231 -1043.5 ENERGY: 300900 6406.3903 12319.6286 5003.8763 244.5564 -113530.8742 1394.2615 1.8358 0.0000 35054.1200 -53106.2054 307.1224 -88160.3253 -52923.3127 308.6943 -12002.3277 164.4131 455745.0425 24.1095 25.8553 SMD 301000 -11.8842 -12.5694 5.41973 0 0 -212.031 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 301000 -12365.2 -318.549 195.677 -318.549 -11743.9 196.337 194.127 221.649 -12996.8 GPRESSURE: 301000 61.5094 -27.6497 233.199 -53.0832 171.959 191.967 214.823 316.544 -1410.97 PRESSAVG: 301000 496.272 -92.4925 151.764 -92.4925 569.983 -30.3045 149.566 -8.27774 -1049.44 GPRESSAVG: 301000 497.109 -104.033 152.615 -73.8191 569.586 -25.7666 145.422 -12.9824 -1050.01 TIMING: 301000 CPU: 6982.91, 0.0233844/step Wall: 6982.91, 0.0233844/step, 37.0188 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 301000 6416.5172 12263.1351 4942.8015 244.9264 -113347.6251 1133.2742 1.8447 0.0000 35258.5727 -53086.5534 308.9137 -88345.1260 -52898.1656 308.8022 -12368.6227 -392.4995 456517.8950 5.6066 5.5619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 301000 WRITING COORDINATES TO DCD FILE AT STEP 301000 WRITING COORDINATES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART VELOCITIES SMD 301100 -11.378 -12.4131 5.21253 0 0 -197.705 PRESSURE: 301100 -11265 -346.278 -27.9762 -346.278 -11597.4 134.051 -29.7127 149.954 -13124.8 GPRESSURE: 301100 1015.86 -90.6174 -22.6443 -197.809 440.122 98.4849 -60.6933 208.161 -1238.98 PRESSAVG: 301100 648.309 -104.306 70.4503 -104.306 593.717 59.2748 68.6302 79.0541 -1249.58 GPRESSAVG: 301100 653.331 -100.243 75.5111 -117.514 590.011 45.1726 62.0127 89.3454 -1253.95 ENERGY: 301100 6373.2212 12204.2760 4935.9320 246.0864 -113454.0847 1353.1627 1.1214 0.0000 35142.5629 -53197.7222 307.8973 -88340.2851 -53009.1266 308.3496 -11995.7458 72.3340 456790.1590 -2.5193 -3.5354 SMD 301200 -10.9321 -12.4121 4.69942 0 0 -162.124 PRESSURE: 301200 -12630.4 81.0135 158.483 81.0135 -11746.1 367.298 155.364 369.144 -13245.3 GPRESSURE: 301200 117.249 -65.176 227.252 -128.218 396.949 192.425 149.142 70.9751 -1169.34 PRESSAVG: 301200 485.773 -129.453 101.927 -129.453 560.052 60.27 97.0793 69.3726 -1069.1 GPRESSAVG: 301200 483.586 -134.013 102.484 -132.422 566.533 58.3845 105.779 69.1428 -1065.2 ENERGY: 301200 6378.1470 12135.9078 5039.0905 245.5998 -113544.7447 1375.8587 1.5606 0.0000 35217.4184 -53151.1618 308.5531 -88368.5802 -52962.1350 308.5221 -12540.6160 -218.3806 457314.4278 -7.7583 -5.0264 SMD 301300 -10.5706 -13.3156 4.80789 0 0 -169.73 PRESSURE: 301300 -12062.2 208.497 168.231 208.497 -11784.9 25.628 169.072 36.1542 -12940 GPRESSURE: 301300 611.194 237.371 221.633 -32.1273 465.555 23.4613 188.974 -128.501 -944.15 PRESSAVG: 301300 573.134 -83.1862 144.902 -83.1862 543.917 -28.3365 142.225 -22.9491 -1087 GPRESSAVG: 301300 569.048 -82.2161 138.896 -89.3589 546.817 -21.1606 134.793 -25.0141 -1083.57 ENERGY: 301300 6340.6417 12309.4595 5009.1674 240.8163 -113555.8888 1272.6578 2.5252 0.0000 35184.2249 -53196.3960 308.2623 -88380.6210 -53008.7462 308.5108 -12262.3642 44.1996 455757.6266 10.0161 10.7664 SMD 301400 -10.4469 -13.9372 4.75688 0 0 -166.255 PRESSURE: 301400 -11860.9 -30.5862 395.17 -30.5862 -11485.6 106.047 397.502 127.579 -13331.5 GPRESSURE: 301400 673.892 91.5107 256.334 -106.631 706.739 258.124 427.422 204.369 -1157.75 PRESSAVG: 301400 692.499 -74.8905 223.957 -74.8905 521.043 0.731531 226.608 16.7467 -1133.05 GPRESSAVG: 301400 689.776 -69.1222 222.516 -77.1019 517.743 -5.07472 223.326 21.511 -1138.3 ENERGY: 301400 6334.3715 12298.2427 5048.4049 258.1663 -113552.0118 1267.8954 3.0754 0.0000 35250.7560 -53091.0995 308.8452 -88341.8555 -52908.6920 309.3357 -12226.0316 74.2944 455806.9346 26.8311 23.0723 SMD 301500 -10.4579 -13.4742 4.17014 0 0 -125.559 PRESSURE: 301500 -12144.3 12.2085 -48.1147 12.2085 -11295.6 -484.417 -44.1544 -466.282 -13217.2 GPRESSURE: 301500 380.005 -25.9467 114.643 18.1566 865.533 -266.944 206.706 -192.737 -1142.28 PRESSAVG: 301500 543.65 -42.2927 215.149 -42.2927 528.477 113.251 215.655 134.094 -1028.32 GPRESSAVG: 301500 543.825 -44.5772 220.071 -27.2834 524.938 119.309 225.791 134.576 -1030.06 ENERGY: 301500 6351.0500 12377.1367 5047.2621 255.9312 -113514.4947 1226.6339 3.8735 0.0000 35231.2790 -53021.3281 308.6746 -88252.6071 -52835.8512 309.7770 -12219.0063 34.4191 455610.5684 14.6040 12.9019 SMD 301600 -11.0546 -13.3292 4.48789 0 0 -147.705 PRESSURE: 301600 -11595.3 -11.9889 493.074 -11.9889 -11307.8 -158.693 501.549 -140.889 -13201.8 GPRESSURE: 301600 707.387 -174.099 533.108 -230.575 806.916 -169.486 378.242 25.5703 -1136.94 PRESSAVG: 301600 659.621 -98.706 190.771 -98.706 597.613 -52.4587 196.562 -35.2778 -1219.22 GPRESSAVG: 301600 651.321 -95.5643 192.908 -103.11 605.638 -57.8471 190.086 -27.4174 -1215.71 ENERGY: 301600 6351.1101 12287.0348 5003.5590 255.2952 -113391.6470 1189.8655 2.5225 0.0000 35257.3635 -53044.8964 308.9031 -88302.2599 -52862.2509 309.6981 -12034.9687 125.7893 456749.6899 12.6728 13.7499 SMD 301700 -11.0022 -13.609 4.50495 0 0 -148.96 PRESSURE: 301700 -11683 514.936 233.957 514.936 -11716.6 -106.03 244.096 -87.0304 -13499.8 GPRESSURE: 301700 633.706 291.666 -35.7967 191.494 217.386 186.928 84.6601 -42.3337 -1292.62 PRESSAVG: 301700 571.007 -2.42128 197.699 -2.42128 541.381 -62.4329 208.386 -43.7841 -1153.86 GPRESSAVG: 301700 577.786 -10.7558 194.165 1.06283 534.837 -57.9903 208.478 -53.3176 -1153.21 ENERGY: 301700 6341.9797 12253.4137 5055.0226 249.3709 -113324.9757 1184.3860 1.4546 0.0000 35109.7140 -53129.6342 307.6095 -88239.3482 -52949.5623 309.0237 -12299.8064 -147.1768 457001.3570 -13.8229 -13.5293 SMD 301800 -10.8591 -12.841 4.20822 0 0 -128.413 PRESSURE: 301800 -11562.2 -113.909 422.118 -113.909 -11982.4 -227.886 417.806 -209.035 -13622.9 GPRESSURE: 301800 770.938 -106.902 432.133 -204.477 377.072 39.7622 329.793 -192.44 -1448.21 PRESSAVG: 301800 707.989 32.5139 151.686 32.5139 482.52 -56.7472 151.38 -37.4322 -1211.68 GPRESSAVG: 301800 701.465 34.2417 155.142 32.6044 490.842 -54.739 145.729 -30.5707 -1213.82 ENERGY: 301800 6359.4430 12300.6111 4965.2442 225.0492 -113316.5943 1067.5462 1.4423 0.0000 35284.2576 -53113.0007 309.1387 -88397.2583 -52930.6228 308.5267 -12389.1768 -100.0652 456457.1126 -7.0584 -7.1723 SMD 301900 -10.5168 -12.4399 4.45176 0 0 -145.403 PRESSURE: 301900 -11151.9 -391.792 -41.9357 -391.792 -11582.7 -276.814 -52.8101 -268.27 -12981.9 GPRESSURE: 301900 1024.61 -108.378 39.5516 -292.955 788.794 -223.125 22.7103 -84.2076 -1115.04 PRESSAVG: 301900 712.154 -88.8761 180.747 -88.8761 471.497 -174.723 174.223 -159.622 -1181.5 GPRESSAVG: 301900 721.981 -91.4507 183.578 -91.5813 474.941 -184.127 189.236 -163.024 -1187.14 ENERGY: 301900 6420.8263 12407.5031 5025.9723 241.1826 -113597.6695 1374.0459 1.9329 0.0000 34917.6447 -53208.5618 305.9267 -88126.2065 -53030.6956 308.9381 -11905.5312 232.7878 455603.0824 0.7167 3.2609 SMD 302000 -10.2229 -12.552 4.80721 0 0 -170.169 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 302000 -11538.2 -246.193 -76.7785 -246.193 -11986 16.9352 -90.5027 19.1598 -13489.5 GPRESSURE: 302000 769.478 -192.972 -230.421 -439.412 406.496 48.8469 -77.1556 5.15254 -1413.67 PRESSAVG: 302000 710.275 -83.5053 115.375 -83.5053 436.984 -13.3251 103.81 -11.1658 -1193.79 GPRESSAVG: 302000 701.383 -83.4106 114.003 -72.408 434.844 -15.2453 97.8359 -11.9585 -1186.77 TIMING: 302000 CPU: 7006.33, 0.0234161/step Wall: 7006.33, 0.0234161/step, 37.0625 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 302000 6467.4990 12250.7724 5070.9096 250.2479 -113680.7325 1219.5000 1.3004 0.0000 35191.1627 -53229.3405 308.3231 -88420.5032 -53049.2525 308.8350 -12337.9006 -79.2321 455893.1838 -15.5101 -16.8463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 302000 WRITING COORDINATES TO DCD FILE AT STEP 302000 WRITING COORDINATES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART VELOCITIES SMD 302100 -10.404 -12.6013 4.55492 0 0 -152.71 PRESSURE: 302100 -11784.6 -257.573 149.241 -257.573 -12098.1 42.3851 135.123 45.1049 -12984.6 GPRESSURE: 302100 673.848 -211.222 184.682 -221.289 450.9 190.883 154.176 93.4836 -882.286 PRESSAVG: 302100 619.102 -34.613 125.185 -34.613 577.087 12.5451 111.592 14.1391 -1096.3 GPRESSAVG: 302100 625.778 -35.1714 118.297 -40.7093 574.016 14.622 112.756 13.5826 -1091.65 ENERGY: 302100 6382.3435 12308.5280 4980.0278 272.1145 -113717.5427 1221.9374 1.1923 0.0000 35356.4749 -53194.9243 309.7714 -88551.3992 -53009.3266 308.3606 -12289.1098 80.8206 455547.1331 33.2962 36.0483 SMD 302200 -11.1018 -12.8392 4.40245 0 0 -142.186 PRESSURE: 302200 -11272.2 -637.018 -62.442 -637.018 -11393.8 -179.702 -68.7083 -168.602 -13575.8 GPRESSURE: 302200 567.145 -335.204 18.8532 -385.672 703.213 108.554 -148.107 -7.69385 -1439.21 PRESSAVG: 302200 517.452 -81.7348 212.483 -81.7348 545.731 80.8436 202.066 87.6506 -1076.37 GPRESSAVG: 302200 520.344 -76.1373 212.089 -81.9216 549.404 79.5503 199.718 90.8099 -1084.44 ENERGY: 302200 6248.5216 12445.5449 5014.7277 238.7819 -113575.1920 1237.9131 1.1026 0.0000 35179.2128 -53209.3875 308.2184 -88388.6003 -53020.5695 308.7166 -12080.5859 -56.2848 456253.4246 -4.3950 -4.8957 SMD 302300 -11.1927 -13.2953 4.97847 0 0 -182.276 PRESSURE: 302300 -11233.7 -310.995 -5.19745 -310.995 -11945.9 -140.131 -16.4676 -131.435 -13044 GPRESSURE: 302300 843.277 35.7885 135.411 -182.232 514.058 -94.5462 122.351 -219.157 -932.998 PRESSAVG: 302300 581.105 -73.4287 104.617 -73.4287 488.914 -18.0166 96.8585 -9.29261 -1040.72 GPRESSAVG: 302300 575.786 -71.3839 108.088 -79.6812 480.745 -22.4246 96.3639 -15.5573 -1030.68 ENERGY: 302300 6342.7571 12191.7232 5077.9693 249.6555 -113542.9748 1185.7196 1.0478 0.0000 35157.3453 -53336.7571 308.0268 -88494.1024 -53152.2901 308.8991 -12074.5332 141.4457 456507.5329 9.7648 8.6181 SMD 302400 -11.3245 -13.4884 4.61917 0 0 -157.381 PRESSURE: 302400 -11473.8 -182.45 248.729 -182.45 -11231.8 -270.417 233.278 -262.14 -12481 GPRESSURE: 302400 607.738 -34.7202 187.013 -163.251 870.342 -306.432 210.953 -269.721 -661.092 PRESSAVG: 302400 489.515 -52.1201 128.527 -52.1201 516.776 -96.8738 115.516 -87.629 -960.914 GPRESSAVG: 302400 489.794 -52.4412 121.305 -55.7039 513.594 -93.3076 125.307 -88.9292 -965.604 ENERGY: 302400 6300.9810 12141.4365 5034.9393 248.2651 -113294.1348 1210.0049 1.2349 0.0000 35110.6504 -53246.6228 307.6177 -88357.2731 -53062.3521 307.4988 -11728.8538 272.3294 456551.1056 15.1256 12.5945 SMD 302500 -11.2631 -13.5859 4.31152 0 0 -136.076 PRESSURE: 302500 -11412.8 16.4402 373.148 16.4402 -11847.1 2.95187 365.887 22.1093 -12486 GPRESSURE: 302500 665.107 -99.5674 427.537 196.091 440.226 -205.591 159.083 -20.4077 -600.394 PRESSAVG: 302500 417.447 -30.4396 161.196 -30.4396 436.495 -15.0709 151.503 0.674292 -984.445 GPRESSAVG: 302500 419.932 -32.3177 171.506 -31.8783 448.269 -14.2172 150.06 4.28082 -983.013 ENERGY: 302500 6335.7085 12248.8682 5007.8554 251.7622 -113773.4224 1448.2535 1.5886 0.0000 35313.0949 -53166.2911 309.3914 -88479.3860 -52978.6641 308.6192 -11915.2941 168.3129 456072.8094 -43.5009 -38.2710 SMD 302600 -10.9797 -13.8002 4.01677 0 0 -115.666 PRESSURE: 302600 -11701.3 257.764 133.675 257.764 -11898.6 -92.0311 141.171 -66.828 -12760.5 GPRESSURE: 302600 800.16 157.521 101.15 391.781 626.493 -95.4816 154.25 -183.922 -856.804 PRESSAVG: 302600 522.404 -37.2797 234.443 -37.2797 475.921 -69.795 231.16 -46.1316 -888.23 GPRESSAVG: 302600 526.218 -38.6564 224.441 -30.7696 476.395 -67.6051 212.029 -41.8997 -889.71 ENERGY: 302600 6326.5653 12333.3452 5018.9831 250.2663 -113468.6732 1231.5852 2.1597 0.0000 35119.6711 -53186.0973 307.6967 -88305.7684 -52999.3087 308.9290 -12120.1523 189.9495 455848.8290 36.6985 37.6344 SMD 302700 -11.2917 -13.7431 4.0474 0 0 -117.864 PRESSURE: 302700 -11690.5 85.576 397.681 85.576 -11653.6 -299.849 396.76 -274.799 -12905 GPRESSURE: 302700 875.773 -98.1784 241.354 181.336 678.136 -292.078 332.501 -251.577 -817.326 PRESSAVG: 302700 509.748 91.2038 127.763 91.2038 501.786 -89.6928 129.107 -64.3604 -1061.79 GPRESSAVG: 302700 511.929 79.3299 130.896 85.1175 500.978 -82.7453 137.542 -73.4943 -1063.34 ENERGY: 302700 6331.1928 12292.3261 4964.3655 245.5512 -113604.3661 1427.3717 1.9387 0.0000 35128.0274 -53213.5926 307.7699 -88341.6200 -53037.2611 308.7842 -12083.0496 245.5275 456069.8098 -16.7517 -16.8115 SMD 302800 -11.514 -13.5602 4.33105 0 0 -137.641 PRESSURE: 302800 -11775.5 -273.271 307.398 -273.271 -11882.1 -103.992 315.044 -86.2217 -13263.1 GPRESSURE: 302800 787.517 -63.8277 305.065 -170.239 569.246 13.5195 102.848 -1.42345 -891.544 PRESSAVG: 302800 521.214 28.3246 142.969 28.3246 493.379 -14.1027 149.016 8.92533 -1075.42 GPRESSAVG: 302800 518.689 39.6529 154.253 38.1067 490.61 -14.0705 143.064 15.7597 -1076.11 ENERGY: 302800 6458.0777 12231.0984 4973.4589 246.1179 -113552.4176 1396.3263 2.0576 0.0000 35067.4532 -53177.8276 307.2392 -88245.2808 -53005.6972 308.2908 -12306.9020 155.0730 455109.1634 -20.2747 -22.2706 SMD 302900 -11.2047 -13.7848 4.17284 0 0 -126.718 PRESSURE: 302900 -12455.7 -28.8896 209.098 -28.8896 -12355.6 -66.4795 203.672 -55.1528 -13511.9 GPRESSURE: 302900 265.194 -168.377 -50.5707 54.408 156.103 -99.0338 -57.3643 -11.8569 -1262.23 PRESSAVG: 302900 598.074 -124.883 62.0069 -124.883 621.594 26.1752 64.5177 40.9277 -1157.18 GPRESSAVG: 302900 598.522 -126.261 49.5349 -128.428 610.167 14.1343 81.7458 43.3161 -1151.57 ENERGY: 302900 6447.9605 12331.1919 5068.4747 240.3053 -113398.2231 1039.0536 1.2222 0.0000 35213.8707 -53056.1443 308.5220 -88270.0150 -52873.7331 308.8595 -12774.3715 -280.3093 454233.3083 20.8303 19.0391 SMD 303000 -11.1238 -13.7718 4.34249 0 0 -138.575 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 303000 -12228.1 270.433 41.3881 270.433 -11511 -196.313 26.6787 -171.198 -12820.4 GPRESSURE: 303000 317.457 -11.2048 32.6854 343.027 538.671 -14.6999 18.2034 -76.8694 -920.863 PRESSAVG: 303000 716.672 -79.5287 42.8618 -79.5287 503.173 -30.2127 29.9717 -13.3028 -1218.76 GPRESSAVG: 303000 717.683 -83.4828 52.125 -79.9901 499.644 -31.7543 17.5824 -20.9045 -1224.32 TIMING: 303000 CPU: 7029.61, 0.0232832/step Wall: 7029.61, 0.0232832/step, 36.8456 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 303000 6415.7897 12314.3972 5041.6805 236.2644 -113162.5000 823.6864 1.9029 0.0000 35226.5085 -53102.2703 308.6328 -88328.7789 -52915.8243 309.8027 -12186.4940 -21.5784 453847.5382 0.3621 -2.3298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 303000 WRITING COORDINATES TO DCD FILE AT STEP 303000 WRITING COORDINATES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART VELOCITIES SMD 303100 -11.2744 -13.3443 4.76072 0 0 -167.703 PRESSURE: 303100 -11962.4 56.532 -129.6 56.532 -12072.4 113.058 -131.741 135.504 -12727 GPRESSURE: 303100 778.601 -102.271 26.5356 -50.1362 261.319 92.236 -11.5004 33.6329 -770.072 PRESSAVG: 303100 508.642 -46.5352 52.8342 -46.5352 591.324 -108.853 45.4685 -83.8902 -1096.97 GPRESSAVG: 303100 510.635 -43.3679 60.8903 -46.6998 605.999 -99.2129 50.689 -79.5721 -1096.73 ENERGY: 303100 6446.3510 12251.1002 5045.7474 231.4924 -113435.0474 1195.3008 2.9304 0.0000 35097.1457 -53164.9793 307.4994 -88262.1250 -52981.9105 309.4734 -12253.9291 89.9492 453720.9345 1.0002 6.6349 SMD 303200 -11.1571 -12.8072 4.70813 0 0 -164.118 PRESSURE: 303200 -12143.4 204.157 -113.345 204.157 -11648.5 77.5728 -117.061 99.5118 -12996.2 GPRESSURE: 303200 584.345 183.975 167.833 153.357 638.36 2.83524 72.8967 -134.942 -1052.46 PRESSAVG: 303200 535.915 -14.7954 6.64998 -14.7954 458.31 65.5874 5.73833 87.2571 -1084.24 GPRESSAVG: 303200 531.428 -11.5422 1.47343 -25.7388 464.748 61.5415 5.5124 92.6242 -1079.22 ENERGY: 303200 6467.4850 12319.4585 4971.7274 242.7390 -113302.2035 1137.0613 3.4190 0.0000 35059.8179 -53100.4954 307.1723 -88160.3133 -52918.6648 308.4390 -12262.7026 56.7497 453519.7139 -30.0064 -27.6801 SMD 303300 -11.3031 -12.6233 5.00042 0 0 -184.496 PRESSURE: 303300 -12435.4 -70.255 -282.696 -70.255 -11935.8 -15.817 -278.25 3.65313 -13219.2 GPRESSURE: 303300 461.489 -63.2475 -18.694 36.6875 462.085 -24.6329 -15.7337 -142.53 -1153.53 PRESSAVG: 303300 491.987 -1.55584 85.497 -1.55584 608.204 -6.54472 87.3574 15.1265 -1024.4 GPRESSAVG: 303300 489.882 -1.86586 87.2797 -0.358779 595.116 -5.20655 85.088 3.63553 -1027.83 ENERGY: 303300 6483.4910 12136.5534 5013.5106 250.1761 -113379.6360 1139.9546 2.4117 0.0000 35230.9200 -53122.6186 308.6714 -88353.5385 -52939.7798 309.0058 -12530.1408 -76.6511 453878.8860 25.2641 19.0563 SMD 303400 -11.6434 -12.3848 5.15527 0 0 -195.324 PRESSURE: 303400 -12115.9 104.116 -291.316 104.116 -12257.3 -289.577 -285.003 -271.26 -13175.5 GPRESSURE: 303400 764.832 64.3396 -334.879 172.897 219.472 -43.2168 -52.1644 -152.113 -1162.16 PRESSAVG: 303400 565.936 -1.05744 79.4838 -1.05744 560.322 43.9387 86.2418 66.3199 -1108.4 GPRESSAVG: 303400 566.815 -4.01276 83.5805 6.87978 565.873 35.6429 84.4777 86.8864 -1109.19 ENERGY: 303400 6423.4094 12222.6504 5020.0047 236.5105 -113624.3668 1257.8600 2.7570 0.0000 35322.4256 -53138.7494 309.4731 -88461.1749 -52950.8060 309.1642 -12516.2291 -59.2866 453868.8826 5.9541 7.8340 SMD 303500 -11.4353 -12.6135 4.63511 0 0 -159.253 PRESSURE: 303500 -11764.3 71.7561 74.7967 71.7561 -11620.9 -72.0666 73.8177 -58.6955 -12792.2 GPRESSURE: 303500 536.184 -92.582 121.115 -44.3488 587.035 -54.7079 185.654 35.8808 -846.356 PRESSAVG: 303500 420.695 45.1789 94.2224 45.1789 576.398 -91.4366 97.6446 -73.6561 -1036.08 GPRESSAVG: 303500 411.421 36.997 90.9401 32.3668 576.519 -77.9649 101.202 -81.0171 -1033.16 ENERGY: 303500 6360.2150 12302.7455 4983.4102 282.9861 -113176.5261 992.5162 2.6216 0.0000 35080.6069 -53171.4244 307.3545 -88252.0313 -52981.7942 309.0162 -12059.1383 92.2879 454064.3217 -12.9959 -15.0741 SMD 303600 -11.1326 -13.2844 4.43871 0 0 -145.677 PRESSURE: 303600 -11783.9 75.9127 19.1181 75.9127 -11634.3 50.5096 10.1788 68.1057 -13323.6 GPRESSURE: 303600 642.28 44.2234 18.2182 211.506 409.694 166.952 77.3857 -9.77968 -1097.9 PRESSAVG: 303600 597.841 -54.5057 76.3492 -54.5057 475.57 -70.3196 70.5423 -58.1609 -1109.29 GPRESSAVG: 303600 598.976 -41.2744 64.4738 -37.3928 470.656 -81.0093 74.4275 -50.4465 -1113.86 ENERGY: 303600 6384.6537 12184.1890 4966.9993 249.0748 -113141.0538 1087.6601 2.7423 0.0000 35134.0461 -53131.6885 307.8227 -88265.7346 -52941.3650 308.4536 -12247.2440 -15.3092 454836.5191 -11.9597 -14.7422 SMD 303700 -11.2957 -13.9464 4.63224 0 0 -159.193 PRESSURE: 303700 -11694.9 78.1517 343.736 78.1517 -11395.7 189.582 331.423 201.376 -13363.3 GPRESSURE: 303700 289.333 17.9124 338.285 -17.8583 461.048 26.1527 258.923 168.055 -1323.01 PRESSAVG: 303700 490.987 22.3562 82.967 22.3562 484.943 52.316 70.9697 67.4651 -991.215 GPRESSAVG: 303700 499.037 18.6396 85.3934 15.2541 486.461 56.2116 62.3958 47.8663 -991.436 ENERGY: 303700 6419.0125 12353.6293 5017.7250 270.6284 -113278.0768 1060.6805 1.9010 0.0000 35010.0223 -53144.4777 306.7360 -88154.5000 -52960.6669 308.4977 -12151.2721 -190.8778 455524.3761 -5.0949 -1.9793 SMD 303800 -11.4831 -13.5422 4.56315 0 0 -154.462 PRESSURE: 303800 -11268.4 230.366 387.165 230.366 -11624.6 239.124 372.966 263.944 -12831.7 GPRESSURE: 303800 791.235 -56.5314 179.039 171.53 708.91 2.68523 62.7087 101.745 -982.696 PRESSAVG: 303800 463.769 -85.7745 207.618 -85.7745 502.626 14.6082 194.453 34.0552 -1005.81 GPRESSAVG: 303800 472.649 -83.8631 199.273 -86.9996 502.34 23.8336 188.009 39.9106 -1005.09 ENERGY: 303800 6452.2644 12166.3214 4952.8993 216.5440 -113198.2022 1065.0964 2.0524 0.0000 35194.4001 -53148.6242 308.3514 -88343.0243 -52959.1329 308.4148 -11908.2632 172.4830 455205.2811 -13.1396 -10.0318 SMD 303900 -11.6011 -13.1521 4.56364 0 0 -154.566 PRESSURE: 303900 -11978.6 214.72 319.863 214.72 -11594.1 290.428 316.262 319.137 -13135.8 GPRESSURE: 303900 216.302 -20.6517 140.49 151.737 767.011 255.757 142.693 70.4569 -1056.83 PRESSAVG: 303900 553.239 -15.2937 135.225 -15.2937 604.453 107.836 127.022 132.857 -1119.49 GPRESSAVG: 303900 546.505 -18.3735 142.299 -6.75055 605.028 102.389 139.5 134.271 -1118.67 ENERGY: 303900 6400.0939 12190.6102 4998.5506 248.2129 -113431.5397 1277.0029 2.0768 0.0000 35120.2603 -53194.7320 307.7019 -88314.9923 -53003.4829 308.4063 -12236.1710 -24.5060 454709.6474 12.7355 10.9553 SMD 304000 -11.7439 -12.9339 4.64672 0 0 -160.408 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 304000 -11566.7 -127.109 229.746 -127.109 -12137.4 -29.9043 225.697 -7.37521 -13228.4 GPRESSURE: 304000 1003.32 -220.191 161.07 -132.403 296.38 -84.2178 72.3866 204.784 -1184.21 PRESSAVG: 304000 659.557 -7.3801 157.278 -7.3801 485.951 57.2638 154.069 81.3561 -1247.58 GPRESSAVG: 304000 663.313 -2.86393 162.688 -20.432 488.356 49.199 153.786 81.9085 -1246.59 TIMING: 304000 CPU: 7052.83, 0.0232156/step Wall: 7052.83, 0.0232156/step, 36.7322 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 304000 6492.1808 12134.5602 5011.4764 257.6185 -113857.5904 1423.3917 2.3937 0.0000 35449.8450 -53086.1241 310.5895 -88535.9691 -52895.7353 309.2119 -12310.8290 38.4970 453699.7461 -34.0241 -31.6401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 304000 WRITING COORDINATES TO DCD FILE AT STEP 304000 WRITING COORDINATES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART VELOCITIES SMD 304100 -11.5204 -12.886 4.48595 0 0 -149.307 PRESSURE: 304100 -11857.6 -94.4846 307.608 -94.4846 -11817.2 -12.5401 299.471 -3.2075 -13179.6 GPRESSURE: 304100 367.126 -24.0407 250.823 -139.11 440.371 99.8052 90.6779 82.5149 -1316.05 PRESSAVG: 304100 657.822 -66.065 131.868 -66.065 638.879 -30.5582 123.759 -15.4192 -1245.89 GPRESSAVG: 304100 653.238 -66.6357 136.219 -61.7198 632.551 -24.7723 124.146 -9.29726 -1244.86 ENERGY: 304100 6364.0971 12323.4305 4946.4793 242.5841 -113153.3963 844.2168 1.4765 0.0000 35311.9286 -53119.1833 309.3812 -88431.1119 -52924.8054 309.2501 -12284.7705 -169.5186 454601.0410 16.9367 13.6442 SMD 304200 -11.0841 -13.0789 4.54174 0 0 -153.253 PRESSURE: 304200 -11490 -36.4529 19.2364 -36.4529 -11426.7 111.94 1.21499 117.899 -12871.2 GPRESSURE: 304200 998.396 -89.4149 -50.168 -104.553 915.097 -33.7344 3.8669 -125.021 -631.329 PRESSAVG: 304200 636.213 -55.1148 98.7955 -55.1148 541.065 58.5057 87.1859 66.7616 -1250.76 GPRESSAVG: 304200 632.619 -45.2005 86.1281 -52.7765 543.152 59.8839 88.3379 53.3097 -1247.89 ENERGY: 304200 6410.2027 12199.3354 4991.2868 290.0284 -113364.5474 1270.8518 1.7926 0.0000 35109.9260 -53091.1237 307.6113 -88201.0497 -52908.5977 309.2658 -11929.2963 427.3878 453744.6736 -24.4951 -24.0411 LDB: ============= START OF LOAD BALANCING ============== 7101.89 LDB: ============== END OF LOAD BALANCING =============== 7101.89 SMD 304300 -10.7944 -13.3751 4.74635 0 0 -167.538 PRESSURE: 304300 -11948.2 -124.494 -2.41309 -124.494 -11334.8 212.916 -13.7839 230.826 -13317.3 GPRESSURE: 304300 465.269 -306.278 -42.5771 -112.393 833.676 140.472 99.5891 47.0881 -1240.4 PRESSAVG: 304300 599.929 -189.533 180.212 -189.533 518.065 22.3912 165.517 33.6527 -1180.25 GPRESSAVG: 304300 599.188 -194.084 189.004 -185.427 516.562 32.3438 166.651 31.4116 -1177.79 ENERGY: 304300 6527.2128 12204.3088 4960.1698 240.6214 -113409.9941 1146.5052 1.1681 0.0000 35259.8875 -53070.1206 308.9252 -88330.0081 -52886.8637 308.4764 -12200.0809 19.5140 453494.9317 -20.7527 -20.6786 LDB: ============= START OF LOAD BALANCING ============== 7104.23 LDB: TIME 7104.23 LOAD: AVG 1.5411 MAX 1.60504 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25919 LDB: TIME 7104.23 LOAD: AVG 1.5411 MAX 1.60504 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25919 LDB: ============== END OF LOAD BALANCING =============== 7104.23 SMD 304400 -10.9774 -13.7869 4.61152 0 0 -158.24 PRESSURE: 304400 -11875.6 199.749 -27.256 199.749 -11379.3 21.4066 -39.8676 38.5946 -12707.9 GPRESSURE: 304400 688.717 -41.742 -121.304 166.553 693.692 10.5715 74.9829 -92.5738 -736.197 PRESSAVG: 304400 500.719 -213.141 205.946 -213.141 566.341 -20.4042 191.439 -1.11691 -1093.99 GPRESSAVG: 304400 507.472 -211.669 197.41 -215.922 571.094 -28.2514 193.844 4.42187 -1103.82 ENERGY: 304400 6356.5993 12231.5627 4999.7327 243.3106 -113343.0905 1092.3616 1.2143 0.0000 35312.3642 -53105.9450 309.3850 -88418.3092 -52910.5647 309.5331 -11987.6028 215.4042 455404.3584 -8.9763 -8.4181 SMD 304500 -11.2814 -13.8801 4.63728 0 0 -160.099 PRESSURE: 304500 -12351.8 -211.698 283.262 -211.698 -12345.1 -270.12 262.021 -255.942 -13575.1 GPRESSURE: 304500 -26.2754 -198.449 75.7868 -327.048 275.954 -208.499 196.673 -55.1213 -1561.71 PRESSAVG: 304500 627.997 0.131821 293.161 0.131821 512.159 0.91578 275.332 16.2673 -1143.83 GPRESSAVG: 304500 623.093 -1.29924 303.461 -1.98338 511.78 -3.53475 270.094 14.0206 -1134.6 ENERGY: 304500 6540.5022 12243.7378 4988.3372 243.7245 -113085.0449 838.7639 1.8492 0.0000 35093.4974 -53134.6327 307.4674 -88228.1300 -52953.6384 308.8884 -12757.3460 -437.3438 457035.3884 -1.2261 0.0896 SMD 304600 -11.3032 -14.0399 4.75334 0 0 -168.233 PRESSURE: 304600 -12143.8 2.04838 27.4618 2.04838 -12612.5 -213.379 6.53007 -208.722 -13153.8 GPRESSURE: 304600 63.6704 80.265 203.838 70.8548 -73.3281 6.63795 280.159 -179.029 -1055.65 PRESSAVG: 304600 591.347 -95.4872 198.998 -95.4872 484.531 -8.89661 175.233 -1.17856 -993.737 GPRESSAVG: 304600 587.736 -99.4902 198.336 -88.9662 486.412 -7.25176 174.019 2.13791 -1001.92 ENERGY: 304600 6499.7093 12430.0641 5053.2966 245.9973 -113270.2623 946.7398 1.6916 0.0000 35080.2771 -53012.4866 307.3516 -88092.7637 -52833.3587 308.6542 -12636.7240 -355.1037 456467.6442 27.3803 24.0756 SMD 304700 -11.4859 -14.0676 4.62667 0 0 -159.501 PRESSURE: 304700 -11919.7 162.158 238.582 162.158 -11366.1 76.8 227.976 89.3239 -13133.8 GPRESSURE: 304700 661.184 68.5262 303.303 86.7386 800.79 3.99975 303.549 -77.5995 -784.558 PRESSAVG: 304700 581.923 -56.5171 224.729 -56.5171 568.681 -51.7362 208.562 -42.9249 -1240.38 GPRESSAVG: 304700 582.997 -45.0734 216.43 -62.0619 569.09 -56.8302 210.144 -43.9306 -1234.94 ENERGY: 304700 6480.5284 12117.2494 4978.7762 220.2370 -113397.4460 1203.9627 0.7280 0.0000 35283.3004 -53112.6640 309.1303 -88395.9644 -52931.3610 309.4271 -12139.8666 225.8054 455326.9200 -29.9241 -27.6180 SMD 304800 -11.2933 -13.7461 4.70211 0 0 -164.812 PRESSURE: 304800 -12014.8 -336.773 -12.7519 -336.773 -11722.3 450.372 -31.588 462.249 -13469.8 GPRESSURE: 304800 469.428 -78.439 -57.5415 12.9326 601.501 244.924 19.9487 99.7832 -1021.43 PRESSAVG: 304800 563.233 -68.5787 205.133 -68.5787 651.247 138.618 187.874 149.66 -1179.14 GPRESSAVG: 304800 565.179 -71.7709 204.42 -64.8098 639.87 141.644 185.271 144.662 -1169.98 ENERGY: 304800 6316.2522 12242.0793 4982.8950 260.1562 -113664.7739 1362.3401 1.9157 0.0000 35228.7495 -53270.3858 308.6524 -88499.1354 -53088.5186 309.1723 -12402.2910 16.4995 455313.2625 11.7805 11.6887 SMD 304900 -11.1018 -13.3972 4.63951 0 0 -160.532 PRESSURE: 304900 -11541.4 -324.54 84.5253 -324.54 -12138 354.079 68.5726 368.717 -13489.4 GPRESSURE: 304900 858.608 -21.8745 282.185 -177.494 309.656 228.63 208.072 135.773 -1251.98 PRESSAVG: 304900 617.575 -20.135 215.456 -20.135 608.315 20.0459 197.95 34.9731 -1171.76 GPRESSAVG: 304900 613.139 -23.3958 221.206 -23.249 616.574 28.4195 199.063 45.129 -1180.95 ENERGY: 304900 6348.1478 12159.2849 5009.9691 230.3194 -113374.4546 1211.7366 1.4841 0.0000 35147.3464 -53266.1663 307.9392 -88413.5128 -53067.1941 308.3526 -12389.5972 -27.9058 456174.4803 18.0430 16.2546 SMD 305000 -11.3365 -13.2992 4.87465 0 0 -176.938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 305000 -11900 -81.0755 283.061 -81.0755 -11455.3 -41.9072 265.04 -24.8885 -13232.4 GPRESSURE: 305000 132.509 -122.548 217.483 44.6593 347.585 46.8033 252.592 161.848 -1160.35 PRESSAVG: 305000 531.151 3.381 183.028 3.381 471.767 54.5818 166.893 68.5588 -993.012 GPRESSAVG: 305000 528.444 -3.67456 176.795 -3.02328 470.887 41.6227 166.268 75.9763 -1006.15 TIMING: 305000 CPU: 7076.08, 0.0232497/step Wall: 7076.08, 0.0232497/step, 36.7797 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 305000 6321.9237 12281.6841 4979.8571 237.3364 -113398.9623 1200.6618 1.8174 0.0000 35263.1091 -53112.5726 308.9534 -88375.6817 -52923.9723 308.5008 -12195.8777 -226.7527 456351.6531 3.3019 -2.2731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING COORDINATES TO DCD FILE AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES SMD 305100 -11.0732 -13.3055 4.99366 0 0 -185.277 PRESSURE: 305100 -11576.2 25.5763 -84.0439 25.5763 -11191.4 -316.725 -101.925 -299.913 -13501.4 GPRESSURE: 305100 656.778 -58.1541 95.8033 -125.403 841.348 -174.452 27.2249 -139.416 -1129.85 PRESSAVG: 305100 530.967 -107.691 74.6682 -107.691 621.321 10.4023 58.3681 27.9785 -1207.95 GPRESSAVG: 305100 544.093 -117.742 75.3762 -98.5243 616.857 25.2026 58.0991 28.899 -1197.06 ENERGY: 305100 6332.7502 12285.3691 4913.6956 266.5776 -113579.8412 1318.4500 2.4113 0.0000 35325.9518 -53134.6357 309.5040 -88460.5875 -52953.5948 309.5059 -12089.6850 122.7598 454770.6680 -18.5547 -12.0369 SMD 305200 -10.5495 -13.3951 4.68084 0 0 -163.612 PRESSURE: 305200 -11381 90.4108 311.648 90.4108 -10934.4 -101.521 297.127 -90.2148 -13012.3 GPRESSURE: 305200 919.118 70.4107 116.459 -30.0839 884.242 -58.8104 173.901 -69.4168 -776.887 PRESSAVG: 305200 605.099 7.32249 103.683 7.32249 462.36 48.2318 85.8487 61.7497 -1215.24 GPRESSAVG: 305200 609.066 13.4786 114.061 2.86282 467.095 40.7651 91.816 52.4869 -1214.74 ENERGY: 305200 6426.2796 12271.7718 4992.1979 248.4251 -113371.2549 1074.2530 3.7279 0.0000 35171.6032 -53182.9965 308.1517 -88354.5996 -52997.3584 308.2725 -11775.9073 342.1576 454400.1235 -49.2596 -46.1917 SMD 305300 -10.9215 -13.6073 4.85876 0 0 -176.043 PRESSURE: 305300 -12643.2 -34.4952 366.971 -34.4952 -12117.1 125.406 346.537 139.731 -13403.8 GPRESSURE: 305300 118.879 -58.1991 138.646 -58.271 167.631 18.4876 272.15 83.4051 -1459.35 PRESSAVG: 305300 604.592 -38.8964 130.039 -38.8964 613.886 88.9302 112.453 102.371 -1083.41 GPRESSAVG: 305300 599.426 -30.2723 122.951 -33.1077 625.822 91.7481 110.663 104.315 -1086.62 ENERGY: 305300 6503.0382 12237.9209 4982.9833 241.1453 -113246.0821 856.8025 3.7822 0.0000 35209.7051 -53210.7047 308.4855 -88420.4097 -53023.3628 309.3721 -12721.3628 -390.9475 454313.7411 45.0214 46.2089 SMD 305400 -10.9009 -13.7318 4.53705 0 0 -153.761 PRESSURE: 305400 -11836.9 206.802 118.28 206.802 -11161.6 -212.088 100.604 -200.022 -13015.2 GPRESSURE: 305400 775.336 -43.4678 6.71124 -45.3751 1136.01 -134.211 160.998 -14.6158 -854.855 PRESSAVG: 305400 480.324 -94.4287 52.2108 -94.4287 522.389 -20.3013 32.3711 -7.95281 -1013.26 GPRESSAVG: 305400 481.747 -104.373 58.5291 -92.0513 515.811 -21.8781 33.0224 1.71081 -1011.94 ENERGY: 305400 6402.0205 12251.1537 5003.9161 263.9991 -113442.3418 1213.8374 3.8706 0.0000 35093.6866 -53209.8578 307.4691 -88303.5444 -53024.7499 309.0669 -12004.5627 352.1625 454388.7220 -3.5173 -4.7953 SMD 305500 -11.1074 -13.7701 4.59431 0 0 -157.808 PRESSURE: 305500 -11735.1 438.021 -268.73 438.021 -11577.3 11.6108 -286.687 22.6481 -13553 GPRESSURE: 305500 800.894 135.729 -137.268 251.404 914.242 232.132 -170.094 189.488 -1447.13 PRESSAVG: 305500 598.799 -86.8982 26.5009 -86.8982 436.975 -46.369 8.59989 -31.9988 -1110.15 GPRESSAVG: 305500 596.137 -85.2315 31.4028 -96.0886 431.938 -53.7297 7.4133 -36.1456 -1109.54 ENERGY: 305500 6441.7230 12261.2759 5048.5527 248.2469 -113481.2556 1266.9476 3.1439 0.0000 34984.0025 -53227.3632 306.5081 -88211.3657 -53041.5543 308.5271 -12288.4745 89.3349 454844.4760 -24.7925 -27.1548 SMD 305600 -11.5639 -13.8693 4.65893 0 0 -162.368 PRESSURE: 305600 -11593.6 380.066 178.339 380.066 -11490.2 -37.8706 158.729 -33.5337 -13247.6 GPRESSURE: 305600 764.367 4.68187 235.322 -39.6528 644.344 27.2503 98.5602 163.186 -1132.49 PRESSAVG: 305600 600.083 -64.446 80.8218 -64.446 558.415 10.4801 62.1624 18.1005 -1089.41 GPRESSAVG: 305600 597.345 -51.0384 77.6222 -68.329 552.936 12.2621 65.8817 8.2437 -1092.69 ENERGY: 305600 6392.2371 12245.0673 5010.4407 240.4595 -113766.6893 1405.5337 3.2213 0.0000 35223.6807 -53246.0492 308.6080 -88469.7299 -53066.9927 308.3371 -12110.4793 92.0734 454137.3119 23.0297 19.1977 SMD 305700 -11.068 -13.0689 4.47447 0 0 -149.621 PRESSURE: 305700 -11405.3 121.855 142.341 121.855 -11277 -308.866 113.167 -298.627 -13039.2 GPRESSURE: 305700 649.494 -21.5479 140.197 -126.967 807.391 -223.095 211.395 -172.788 -864.267 PRESSAVG: 305700 575.885 -68.7721 171.787 -68.7721 527.676 55.2162 146.715 62.2634 -1024.25 GPRESSAVG: 305700 587.541 -77.3971 166.724 -68.5731 534.821 54.889 142.338 66.7542 -1032.31 ENERGY: 305700 6394.5450 12191.4432 5057.6325 252.7613 -113612.9377 1253.5016 4.4391 0.0000 35331.3220 -53127.2929 309.5511 -88458.6149 -52942.7711 308.7273 -11907.1714 197.5397 455532.0396 26.4361 30.0163 SMD 305800 -10.4231 -12.9263 4.2155 0 0 -131.697 PRESSURE: 305800 -11798.5 10.0377 280.458 10.0377 -11743.3 -321.665 260.833 -310.594 -13327.1 GPRESSURE: 305800 366.131 13.9259 92.6595 31.5511 149.072 -285.235 362.083 -371.446 -1250.73 PRESSAVG: 305800 529.74 -61.7594 129.48 -61.7594 534.056 -89.6577 104.775 -77.7743 -1139.7 GPRESSAVG: 305800 524.424 -63.2828 132.35 -49.0875 531.265 -86.5294 99.0935 -86.571 -1125.42 ENERGY: 305800 6337.9980 12339.5996 5038.4629 246.1938 -113673.6484 1201.7991 2.1127 0.0000 35285.5054 -53221.9769 309.1497 -88507.4823 -53028.2701 309.1353 -12289.6473 -245.1752 456236.8547 -25.3025 -23.2433 SMD 305900 -10.1739 -13.2511 4.21323 0 0 -131.609 PRESSURE: 305900 -12198.2 125.384 70.3337 125.384 -12271.6 69.366 64.8948 77.2972 -13886.5 GPRESSURE: 305900 120.084 11.7277 154.836 112.371 89.0543 -136.55 138.235 55.971 -1779.86 PRESSAVG: 305900 562.324 -9.32547 128.035 -9.32547 528.156 -33.3765 118.257 -24.1469 -1053.43 GPRESSAVG: 305900 567.05 -17.2997 121.133 -13.6609 529.533 -32.7313 126.598 -24.2231 -1060.63 ENERGY: 305900 6464.6383 12216.0287 4996.5799 248.1709 -113448.1450 1049.3246 1.5519 0.0000 35319.5400 -53152.3107 309.4478 -88471.8507 -52968.2842 309.2809 -12785.4356 -523.5731 455988.4038 12.3504 11.9855 SMD 306000 -9.964 -13.8005 4.67205 0 0 -163.557 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 306000 -10794.3 48.8346 79.6265 48.8346 -11657.2 317.604 67.1211 324.633 -12484 GPRESSURE: 306000 1543.17 -5.14487 200.609 32.3031 736.811 358.272 284.787 89.8055 -563.497 PRESSAVG: 306000 567.732 79.3474 123.297 79.3474 533.715 3.77848 114.76 14.6182 -994.613 GPRESSAVG: 306000 567.043 92.4851 126.703 80.3494 531.038 4.80589 116.914 18.2496 -987.141 TIMING: 306000 CPU: 7099.29, 0.0232107/step Wall: 7099.29, 0.0232107/step, 36.7117 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 306000 6431.0044 12156.1666 4984.6338 241.5820 -113668.6278 1501.0440 2.3467 0.0000 35208.0014 -53143.8488 308.4706 -88351.8502 -52955.3612 309.4584 -11645.1704 572.1611 454514.6669 35.6113 36.9801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 306000 WRITING COORDINATES TO DCD FILE AT STEP 306000 WRITING COORDINATES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART VELOCITIES SMD 306100 -10.4945 -13.5179 4.88986 0 0 -178.76 PRESSURE: 306100 -11720.2 -248.186 372.662 -248.186 -11800.5 46.3722 367.264 51.2078 -13012.8 GPRESSURE: 306100 717.88 -154.52 299.901 42.9429 560.555 -81.4069 230.61 0.210965 -953.342 PRESSAVG: 306100 674.627 -27.2589 97.0368 -27.2589 318.486 82.5848 87.5172 85.857 -1080.56 GPRESSAVG: 306100 671.309 -24.0638 101.415 -25.3154 318.447 85.4802 75.8064 85.4556 -1083.08 ENERGY: 306100 6439.1583 12148.9475 4935.8806 252.2933 -113463.7991 1207.4772 1.4395 0.0000 35322.9456 -53155.6570 309.4777 -88478.6026 -52970.9868 309.0564 -12177.8539 108.3640 456767.2155 -29.1482 -31.1088 SMD 306200 -11.2232 -12.871 4.87933 0 0 -178.098 PRESSURE: 306200 -11802.2 249.47 38.7683 249.47 -11956.4 -294.866 33.0271 -296.466 -13321.5 GPRESSURE: 306200 405.515 149.057 -135.281 -20.3035 208.433 -102.335 -133.362 -496.821 -1200.07 PRESSAVG: 306200 621.571 -14.0085 121.069 -14.0085 397.695 -25.3412 117.015 -22.3795 -1000.39 GPRESSAVG: 306200 611.209 -24.2214 120.218 -20.4702 406.33 -19.8902 124.41 -18.5308 -1002.4 ENERGY: 306200 6465.0520 12176.4494 5045.7299 258.7621 -113447.3248 1307.8227 1.4113 0.0000 35055.1765 -53136.9209 307.1317 -88192.0975 -52956.5659 308.8144 -12360.0168 -195.3743 456110.6698 6.2924 5.0471 SMD 306300 -11.3324 -13.0801 4.50105 0 0 -151.884 PRESSURE: 306300 -11145.3 9.95782 219.978 9.95782 -10780.8 119.284 210.166 118.787 -13079.7 GPRESSURE: 306300 1081.66 114.647 109.263 172.981 1006.78 32.8147 106.881 11.5762 -810.287 PRESSAVG: 306300 674.739 66.4649 31.4431 66.4649 468.605 -3.79841 23.8447 -3.96222 -1151.66 GPRESSAVG: 306300 685.784 68.8013 22.1611 84.2222 454.239 -12.1897 23.6889 -9.57706 -1151.59 ENERGY: 306300 6408.3068 12268.9913 5049.2563 229.0862 -113904.1235 1501.1093 1.5460 0.0000 35404.3636 -53041.4639 310.1910 -88445.8275 -52851.2343 309.5076 -11668.5913 426.0507 455172.3974 -2.7730 -3.8542 SMD 306400 -11.0564 -13.6613 4.3611 0 0 -142.23 PRESSURE: 306400 -12003.7 246.627 190.326 246.627 -12048.3 96.1723 181.14 98.903 -13933.9 GPRESSURE: 306400 482.136 80.2944 200.191 52.5191 87.7767 7.29911 131.748 -40.1912 -1633.04 PRESSAVG: 306400 688.11 67.2296 106.109 67.2296 555.371 -53.8191 95.7925 -52.3959 -1121.82 GPRESSAVG: 306400 686.785 68.7631 113.431 63.9126 556.688 -54.323 95.9576 -45.8121 -1121.95 ENERGY: 306400 6498.8458 12256.3273 5027.5671 236.9112 -113552.9130 1126.5860 2.7196 0.0000 35473.7551 -52930.2009 310.7990 -88403.9560 -52735.8324 310.0013 -12661.9607 -354.3755 456000.4288 40.5549 40.5081 SMD 306500 -10.5735 -13.9796 4.63056 0 0 -161.022 PRESSURE: 306500 -11167 38.1334 78.3898 38.1334 -11207.2 234.808 63.5095 245.768 -12500.6 GPRESSURE: 306500 1022.01 56.4771 102.955 -12.8762 984.221 319.966 14.6118 192.19 -605.76 PRESSAVG: 306500 581.002 57.1218 257.498 57.1218 542.368 19.0831 244.511 24.5393 -1115.25 GPRESSAVG: 306500 575.76 54.3379 253.643 34.4256 551.035 12.2006 244.305 24.832 -1108.71 ENERGY: 306500 6399.6138 12211.8790 4964.9014 233.6845 -113571.6015 1404.2779 2.2324 0.0000 35455.3578 -52899.6547 310.6378 -88355.0125 -52711.3024 310.5591 -11624.9151 466.8225 455489.4069 2.7078 6.0287 SMD 306600 -10.6071 -14.1323 4.22086 0 0 -132.625 PRESSURE: 306600 -11255.3 62.6049 135.852 62.6049 -11465.3 -177.945 121.17 -161.916 -13196.5 GPRESSURE: 306600 915.581 40.4785 1.19392 37.7736 592.88 -117.866 -3.00701 -92.6108 -1016.03 PRESSAVG: 306600 611.66 -9.07134 127.297 -9.07134 542.497 19.825 113.085 34.6994 -1133.46 GPRESSAVG: 306600 612.448 -8.82409 123.914 2.93452 543.758 26.5858 115.839 38.3892 -1139.81 ENERGY: 306600 6470.5519 12196.1128 5043.4765 258.2383 -113518.9404 1322.2767 1.2442 0.0000 35228.0934 -52998.9468 308.6466 -88227.0401 -52813.5919 309.0872 -11972.3740 164.1452 455890.6909 6.9001 5.4639 SMD 306700 -10.9414 -13.4512 4.44564 0 0 -148.313 PRESSURE: 306700 -12124.4 320.153 233.698 320.153 -11703.9 -48.877 226.481 -39.7261 -13513.2 GPRESSURE: 306700 431.402 229.729 289.391 264.416 576.765 82.4208 177.449 90.7101 -1289.28 PRESSAVG: 306700 561.834 13.0032 157.947 13.0032 634.978 36.7191 147.805 49.0983 -1229.95 GPRESSAVG: 306700 563.631 3.05273 167.767 20.3022 631.012 36.1563 150.517 40.0425 -1223.77 ENERGY: 306700 6339.2085 12268.1379 5069.0553 262.9099 -113615.1240 1235.3771 1.1927 0.0000 35472.3367 -52966.9060 310.7866 -88439.2427 -52775.4777 310.1830 -12447.1411 -93.7038 456253.3456 -11.0465 -9.7090 SMD 306800 -10.903 -13.2931 5.28965 0 0 -207.023 PRESSURE: 306800 -11772.5 -14.1193 145.626 -14.1193 -10997.9 93.7247 138.301 107.326 -13325.9 GPRESSURE: 306800 491.474 -156.116 44.356 -133.068 1136.34 75.5902 51.1619 46.4611 -1067.47 PRESSAVG: 306800 527.564 49.5348 162.975 49.5348 590.611 18.7573 154.659 27.9233 -1102.31 GPRESSAVG: 306800 524.647 62.8692 159.964 39.6343 590.151 10.2445 144.585 27.3356 -1103.09 ENERGY: 306800 6349.0945 12159.1933 5092.7924 236.8418 -113336.1919 1228.8612 1.4139 0.0000 35270.9634 -52997.0315 309.0222 -88267.9949 -52806.2348 310.0227 -12032.0821 186.7815 455863.8397 5.2886 3.9012 SMD 306900 -11.1847 -13.0303 5.20416 0 0 -201.153 PRESSURE: 306900 -12110.3 -56.7011 181.557 -56.7011 -11923.1 -50.253 179.938 -36.0485 -13733.2 GPRESSURE: 306900 507.81 -120.848 133.769 -178.807 283.615 127.468 77.1788 14.2794 -1504.81 PRESSAVG: 306900 529.475 -0.0650215 79.3908 -0.0650214 621.356 -55.0235 75.1519 -40.2819 -1182.76 GPRESSAVG: 306900 537.171 -0.107047 72.3049 1.17086 620.54 -49.5693 71.9234 -35.421 -1188.3 ENERGY: 306900 6463.5591 12246.2425 5111.1240 263.7721 -113518.7309 1179.4014 1.0084 0.0000 35299.4966 -52954.1267 309.2722 -88253.6233 -52771.5110 310.1563 -12588.8746 -237.7953 456075.6525 -10.6422 -10.1969 SMD 307000 -11.31 -12.6124 4.44143 0 0 -148.228 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 307000 -11294.1 -279.12 236.919 -279.12 -11829.5 243.661 229.569 262.637 -13299.7 GPRESSURE: 307000 871.049 -198.201 97.785 -147.678 851.274 52.9346 120.97 185.553 -959.742 PRESSAVG: 307000 625.053 57.6892 137.751 57.6892 644.664 -43.0437 135.828 -26.3061 -1310.98 GPRESSAVG: 307000 617.155 49.0422 140.417 69.6982 650.227 -42.013 139.021 -31.8363 -1305.02 TIMING: 307000 CPU: 7122.48, 0.0231899/step Wall: 7122.48, 0.0231899/step, 36.6722 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 307000 6397.6900 12250.2079 5065.1700 253.7223 -113406.8813 1156.5268 2.5761 0.0000 35238.7985 -53042.1897 308.7404 -88280.9882 -52856.2069 310.1929 -12141.1105 254.1938 454978.5490 -13.7558 -12.5456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 307000 WRITING COORDINATES TO DCD FILE AT STEP 307000 WRITING COORDINATES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART VELOCITIES SMD 307100 -11.5564 -12.23 4.45817 0 0 -149.461 PRESSURE: 307100 -10933.6 -309.508 -73.3633 -309.508 -12350.6 30.9599 -78.3414 38.1692 -13466.8 GPRESSURE: 307100 829.406 -327.254 133.962 -366.378 151.532 -203.146 77.7528 10.4582 -1357.22 PRESSAVG: 307100 740.032 -79.4102 105.966 -79.4102 644.642 -33.6181 100.496 -18.0768 -1298.79 GPRESSAVG: 307100 745.994 -74.9708 98.5011 -84.8806 634.426 -36.5507 113.846 -10.6756 -1305.3 ENERGY: 307100 6519.8245 12258.8785 5037.4520 243.2018 -113555.2633 1224.1431 1.9756 0.0000 35146.6373 -53123.1504 307.9330 -88269.7877 -52936.0455 309.2317 -12250.3119 -125.4291 455376.0160 28.6286 25.0409 SMD 307200 -11.4695 -12.2998 4.33929 0 0 -141.271 PRESSURE: 307200 -11415.2 75.0792 4.71582 75.0792 -11325.4 -162.011 -1.06712 -156.628 -13346.2 GPRESSURE: 307200 1120.26 8.05914 214.748 -89.4518 912.455 -56.7505 82.6258 -164.348 -1040.64 PRESSAVG: 307200 760.466 -96.3597 -3.3739 -96.3597 560.058 -98.4821 -10.0006 -92.9348 -1266.75 GPRESSAVG: 307200 765.394 -83.1541 7.84281 -97.8273 565.712 -97.0129 -21.4444 -97.3443 -1263.69 ENERGY: 307200 6476.9894 12180.8131 5036.4421 285.3194 -113720.7349 1449.3178 2.2874 0.0000 35194.3384 -53095.2273 308.3509 -88289.5657 -52910.7854 309.0730 -12028.9173 330.6927 454324.6471 17.9250 22.4737 SMD 307300 -11.3339 -12.4097 4.56682 0 0 -157.149 PRESSURE: 307300 -11928.5 -130.885 327.924 -130.885 -11632.2 -222.359 318.132 -224.98 -13154 GPRESSURE: 307300 721.041 -185.66 233.362 -79.1857 751.699 -199.26 224.55 -293.837 -1013.55 PRESSAVG: 307300 684.888 -94.1523 77.3669 -94.1523 625.523 -41.6801 68.7492 -41.7804 -1329.44 GPRESSAVG: 307300 693.471 -110.373 74.2655 -90.0802 616.109 -38.233 69.4326 -42.5242 -1326.91 ENERGY: 307300 6375.0946 12313.3866 5035.2698 252.1340 -113512.9075 1048.0610 1.4339 0.0000 35357.6613 -53129.8664 309.7818 -88487.5276 -52936.4997 309.3553 -12238.2236 153.0635 454631.7020 -6.3443 -5.7754 SMD 307400 -11.2101 -12.5252 4.10325 0 0 -125.01 PRESSURE: 307400 -11917 91.5982 314.452 91.5982 -12104.9 33.6721 305.535 25.8224 -13463.2 GPRESSURE: 307400 517.025 80.4345 198.659 220.976 230.687 202.022 86.0019 105.323 -1477.05 PRESSAVG: 307400 736.477 30.5821 62.6976 30.5821 405.905 -182.236 52.0541 -187.407 -1208.51 GPRESSAVG: 307400 722.592 35.5803 68.3457 20.7254 413.419 -186.186 52.978 -175.047 -1209.1 ENERGY: 307400 6370.4411 12278.2887 5067.8049 240.7116 -113569.1038 1084.3852 1.3115 0.0000 35541.0562 -52985.1045 311.3886 -88526.1607 -52795.3841 310.6238 -12495.0142 -243.1118 455034.1215 -22.0444 -24.3624 SMD 307500 -10.8078 -12.3783 4.25169 0 0 -135.393 PRESSURE: 307500 -11935 113.587 295.949 113.587 -11996.9 -230.024 281.229 -242.269 -13541.1 GPRESSURE: 307500 492.959 222.255 111.616 -11.9525 126.729 -44.0209 256.291 -101.089 -1240.74 PRESSAVG: 307500 782.931 82.7952 207.432 82.7952 460.001 -30.9421 196.527 -41.8002 -1265.11 GPRESSAVG: 307500 780.251 79.18 203.429 91.8195 464.232 -29.9837 189.211 -47.667 -1268.46 ENERGY: 307500 6426.0216 12285.0103 5023.9469 233.8441 -113431.3015 1122.5064 1.8815 0.0000 35323.0192 -53015.0715 309.4783 -88338.0907 -52829.6296 310.0612 -12491.0286 -207.0184 455760.9505 -7.3923 -7.9925 SMD 307600 -10.5374 -12.8175 4.78181 0 0 -172.295 PRESSURE: 307600 -11024.6 -146.338 39.2753 -146.338 -11411.1 300.355 25.3393 301.222 -13063.1 GPRESSURE: 307600 1260.3 -89.0506 -21.3166 -134.041 519.965 164.148 12.8961 207.396 -790.045 PRESSAVG: 307600 635.154 42.2746 168.843 42.2746 529.05 -35.4774 152.466 -38.3771 -1124.42 GPRESSAVG: 307600 636.943 31.3144 168.05 39.7005 528.028 -42.0728 160.46 -42.6618 -1127.02 ENERGY: 307600 6348.6400 12311.9730 5015.7111 240.7316 -113287.0431 1094.2409 1.4651 0.0000 35243.8542 -53030.4273 308.7847 -88274.2815 -52843.7983 310.1113 -11832.9276 330.0746 455344.3950 13.2624 12.6491 SMD 307700 -10.3092 -13.386 4.7704 0 0 -171.572 PRESSURE: 307700 -11228.1 571.207 206.906 571.207 -10896.8 -163.936 184.415 -154.664 -13094.6 GPRESSURE: 307700 1169.97 165.566 193.056 428.723 1028.74 -202.562 220.797 3.72197 -1376.78 PRESSAVG: 307700 698.866 93.7106 152.317 93.7106 616.453 -87.4884 136.759 -83.5609 -1264.64 GPRESSAVG: 307700 701.658 101.396 155.432 82.5629 606.562 -71.4715 133.628 -95.8128 -1258.52 ENERGY: 307700 6329.1837 12277.1475 4995.0763 246.2317 -113307.9497 1106.3807 2.3055 0.0000 35373.9893 -52977.6351 309.9249 -88351.6244 -52794.8162 308.7813 -11739.8224 273.9747 455190.1361 16.8917 16.5659 SMD 307800 -9.89077 -13.2546 4.43349 0 0 -148.233 PRESSURE: 307800 -11647.6 173.633 155.749 173.633 -11897.5 -421.932 139.716 -417.632 -13385.4 GPRESSURE: 307800 342.715 -273.277 174.829 -130.381 212.618 -371.9 69.3265 -277.38 -1581.39 PRESSAVG: 307800 712.359 69.892 182.636 69.892 551.692 -74.4431 162.819 -67.5685 -1275.59 GPRESSAVG: 307800 710.204 74.0159 175.666 76.2898 560.627 -78.9202 157.566 -53.4785 -1274.9 ENERGY: 307800 6477.0636 12314.7894 5067.3378 253.4173 -113501.3792 1153.2184 1.4434 0.0000 35290.4187 -52943.6906 309.1927 -88234.1093 -52764.1524 309.7886 -12310.1467 -342.0187 455381.6645 -3.8457 -1.3564 SMD 307900 -10.2148 -12.6468 4.59104 0 0 -159.249 PRESSURE: 307900 -11707.9 279.235 190.164 279.235 -11779.6 -41.0935 171.853 -38.8811 -13030 GPRESSURE: 307900 221.149 -55.5857 81.999 -41.4021 500.271 140.517 2.41282 161.581 -1223.69 PRESSAVG: 307900 665.872 -45.5868 173.141 -45.5868 596.335 -111.167 154.475 -107.213 -1221.54 GPRESSAVG: 307900 667.636 -51.8295 173.982 -52.1621 607.958 -106.944 164.969 -103.586 -1222.26 ENERGY: 307900 6406.9983 12404.3494 5045.6772 237.4673 -113105.0539 882.0295 1.9914 0.0000 35195.0916 -52931.4492 308.3575 -88126.5407 -52748.6611 309.6342 -12172.4934 -167.4221 455027.8038 13.5571 17.7780 SMD 308000 -10.9267 -12.4872 4.55574 0 0 -156.865 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 308000 -11507.8 -12.3692 179.225 -12.3692 -11674.4 -287.254 158.521 -288.855 -13346.7 GPRESSURE: 308000 829.775 85.5565 15.1943 -141.691 716.127 -207.83 37.7534 -90.3557 -1278.5 PRESSAVG: 308000 559.161 3.69013 228.84 3.69013 497.795 -84.4261 208.691 -85.5885 -1191.36 GPRESSAVG: 308000 565.278 13.2031 240.47 10.7127 502.645 -84.0131 209.421 -92.932 -1189.7 TIMING: 308000 CPU: 7145.77, 0.023291/step Wall: 7145.77, 0.023291/step, 36.8257 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 308000 6401.0292 12493.2329 5046.5991 261.2234 -113362.9141 1280.0985 2.4292 0.0000 34980.7887 -52897.5131 306.4799 -87878.3017 -52709.9770 309.9658 -12176.3092 89.1348 454278.1399 -44.8005 -40.5915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 308000 WRITING COORDINATES TO DCD FILE AT STEP 308000 WRITING COORDINATES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART VELOCITIES SMD 308100 -11.3969 -12.8825 4.56564 0 0 -157.623 PRESSURE: 308100 -11893.5 -30.2081 613.325 -30.2081 -12032.1 -8.18913 595.566 -0.846898 -14099.7 GPRESSURE: 308100 767.041 -55.7792 557.125 -74.9928 738.94 -111.1 631.312 82.8236 -1290.24 PRESSAVG: 308100 777.058 -6.21954 196.291 -6.21954 653.74 -95.7061 178.31 -91.1598 -1314.2 GPRESSAVG: 308100 772.663 -7.78924 184.964 -8.30315 640.242 -104.123 182.228 -92.266 -1303.09 ENERGY: 308100 6462.8904 12288.2315 4963.0657 249.2489 -113284.8061 1098.4429 2.3362 0.0000 35259.3145 -52961.2759 308.9202 -88220.5904 -52780.0039 309.6230 -12675.1029 71.9131 454433.3768 38.8649 36.6063 SMD 308200 -11.3115 -13.2921 4.65094 0 0 -163.619 PRESSURE: 308200 -11634.2 82.6866 577.552 82.6866 -11778.3 72.3137 562.474 77.1426 -13921.8 GPRESSURE: 308200 710.711 175.948 459.472 -30.663 735.413 -17.399 572.538 171.084 -1415.99 PRESSAVG: 308200 602.719 -44.3726 200.27 -44.3726 712.209 -119.732 183.246 -115.093 -1308.91 GPRESSAVG: 308200 605.472 -50.6071 207.282 -37.1549 704.825 -131.697 174.967 -103.643 -1318.95 ENERGY: 308200 6562.8848 12397.5934 5058.0921 248.4028 -113183.1643 1103.9858 3.0951 0.0000 34908.5772 -52900.5332 305.8472 -87809.1103 -52727.9008 309.5770 -12444.7755 10.0461 455302.4743 2.0051 -2.8860 LDB: ============= START OF LOAD BALANCING ============== 7194.9 LDB: ============== END OF LOAD BALANCING =============== 7194.9 SMD 308300 -11.1072 -13.578 4.70309 0 0 -167.312 PRESSURE: 308300 -11361 -175.165 455.791 -175.165 -11712.8 -84.2149 440.179 -84.7182 -13856.7 GPRESSURE: 308300 692.25 -152.755 320.882 -195.578 269.673 16.1264 359.32 -47.1372 -1563.86 PRESSAVG: 308300 707.106 -65.6687 231.898 -65.6687 685.38 -120.245 215.905 -120.186 -1291.78 GPRESSAVG: 308300 704.896 -63.8874 221.688 -69.5718 686.262 -110.456 215.803 -128.64 -1301.88 ENERGY: 308300 6382.8051 12403.9320 5034.9166 245.1166 -113205.2650 936.1351 3.3753 0.0000 35258.5265 -52940.4578 308.9133 -88198.9843 -52751.7987 309.9394 -12310.1856 -200.6463 455493.8526 33.5679 29.7580 LDB: ============= START OF LOAD BALANCING ============== 7197.24 LDB: TIME 7197.24 LOAD: AVG 1.52938 MAX 1.56193 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25004 LDB: TIME 7197.24 LOAD: AVG 1.52938 MAX 1.56193 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25004 LDB: ============== END OF LOAD BALANCING =============== 7197.24 SMD 308400 -10.9301 -13.6857 4.73966 0 0 -169.922 PRESSURE: 308400 -10839.1 50.7007 176.587 50.7007 -11272.2 42.8894 159.405 40.0693 -13644 GPRESSURE: 308400 1049.54 123.073 174.73 233.075 898.92 -7.15117 151.662 -87.9143 -1213.17 PRESSAVG: 308400 706.139 -0.980348 242.527 -0.980348 650.269 -44.1985 226.492 -43.4147 -1378.58 GPRESSAVG: 308400 698.464 3.9329 246.393 -0.180845 653.976 -40.1321 231.022 -37.8901 -1375.13 ENERGY: 308400 6355.5077 12313.3648 5052.5937 262.2360 -113497.4264 1217.8166 3.3561 0.0000 35251.2917 -53041.2599 308.8499 -88292.5516 -52854.2368 309.4292 -11918.4458 245.0944 453746.5712 -7.3897 -7.5632 SMD 308500 -11.0761 -13.6454 4.68822 0 0 -166.418 PRESSURE: 308500 -11507.1 -245.458 365.561 -245.458 -11265.7 -181.188 352.238 -185.079 -13343.8 GPRESSURE: 308500 722.393 -233.331 154.906 -214.608 815.842 -175.815 259.855 -196.61 -1099.94 PRESSAVG: 308500 672.409 -9.68347 186.277 -9.68347 642.644 50.5284 171.956 47.2794 -1402.01 GPRESSAVG: 308500 680.896 -17.4469 181.954 -2.98772 647.439 42.6468 179.734 41.694 -1404.88 ENERGY: 308500 6528.8068 12279.9535 5026.5674 242.5289 -113399.8023 1208.9001 2.8597 0.0000 35161.5587 -52948.6273 308.0637 -88110.1860 -52759.0611 309.8802 -12038.8592 146.0981 454960.8521 -28.9860 -25.5161 SMD 308600 -11.2573 -13.7352 4.59843 0 0 -160.248 PRESSURE: 308600 -11797.6 -72.6131 309.832 -72.6131 -10889.4 -346.519 296.104 -354.873 -13493.2 GPRESSURE: 308600 509.966 79.2396 227.305 25.7024 914.128 -262.674 232.347 -444.512 -1467.53 PRESSAVG: 308600 631.959 -77.0884 321.012 -77.0884 611.024 -64.6771 309.042 -72.1646 -1229.58 GPRESSAVG: 308600 632.096 -67.4747 331.084 -89.1336 598.308 -61.3089 307.076 -61.9008 -1221 ENERGY: 308600 6548.7554 12275.5422 4979.8787 259.1042 -113550.1415 1359.2603 2.7744 0.0000 35157.6399 -52967.1864 308.0294 -88124.8263 -52779.8915 309.9974 -12060.0445 -14.4798 455867.7314 4.4673 3.1360 SMD 308700 -10.8417 -13.6441 4.55249 0 0 -157.126 PRESSURE: 308700 -11795.4 -28.1115 150.824 -28.1115 -12440.3 -273.187 132.464 -281.44 -14429.9 GPRESSURE: 308700 290.297 -101.539 172.657 -79.5658 2.02782 -161.414 -14.2535 -228.562 -2405.86 PRESSAVG: 308700 731.135 -52.6112 150.21 -52.6112 654.854 -57.1101 131.716 -64.756 -1362.4 GPRESSAVG: 308700 730.892 -49.4664 146.246 -50.3408 661.713 -58.2511 123.583 -66.29 -1364.71 ENERGY: 308700 6523.1640 12276.7458 4976.1741 237.7331 -113385.6414 1075.7275 2.5065 0.0000 35226.4862 -53067.1041 308.6326 -88293.5903 -52874.7314 309.5782 -12888.5227 -704.5108 456374.7905 7.8642 9.2968 SMD 308800 -10.5163 -13.7077 4.37314 0 0 -144.734 PRESSURE: 308800 -11355.3 -148.675 49.4117 -148.675 -11451.5 -112.348 23.6975 -123.479 -12869.2 GPRESSURE: 308800 700.853 -205.086 -63.3403 -223.559 760.963 78.2694 26.1784 -108.955 -730.147 PRESSAVG: 308800 688.418 -57.8691 179.133 -57.8691 549.502 -116.117 159.845 -123.424 -1258.31 GPRESSAVG: 308800 692.158 -64.9927 180.844 -62.567 553.596 -100.538 161.136 -133.445 -1257.87 ENERGY: 308800 6450.0531 12328.5915 4987.6704 239.6779 -113180.8439 1055.6353 3.7782 0.0000 35069.7601 -53045.6774 307.2594 -88115.4375 -52856.6416 309.5007 -11891.9974 243.8898 455319.9087 -6.7955 -4.0403 SMD 308900 -10.6712 -13.7273 4.47057 0 0 -151.574 PRESSURE: 308900 -11547.1 -130.345 217.03 -130.345 -11463.1 -4.23548 200.424 -21.9086 -13094.2 GPRESSURE: 308900 469.909 -77.1366 118.077 13.876 763.8 -11.7062 114.406 -48.819 -902.439 PRESSAVG: 308900 583.556 -181.743 215.059 -181.743 472.761 -22.3891 192.584 -36.82 -1118.87 GPRESSAVG: 308900 581.991 -185.401 209.174 -172.218 473.259 -39.9228 197.373 -33.7197 -1113.73 ENERGY: 308900 6368.3714 12165.9100 5044.5319 257.8317 -113697.7441 1399.5377 2.6603 0.0000 35358.4651 -53100.4360 309.7889 -88458.9010 -52912.4280 309.1425 -12034.8105 110.4234 455334.5987 -20.8498 -19.4946 SMD 309000 -10.8113 -13.6962 4.38323 0 0 -145.574 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 309000 -11774 -217.792 61.0728 -217.792 -11578.4 -128.398 40.8641 -146.891 -12945.8 GPRESSURE: 309000 649.385 -65.8708 -34.0412 -67.3799 673.897 -53.1317 -17.5481 -184.44 -813.729 PRESSAVG: 309000 660.95 -75.1884 193.975 -75.1884 581.785 -112.375 176.16 -132.634 -1211.81 GPRESSAVG: 309000 664.489 -68.8043 202.911 -73.2687 581.031 -105.81 165.852 -133.819 -1220.21 TIMING: 309000 CPU: 7169.08, 0.0233164/step Wall: 7169.08, 0.0233164/step, 36.8594 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 309000 6354.8583 12195.7022 5018.0774 240.3888 -113369.7573 1241.2667 3.8477 0.0000 35226.6566 -53088.9596 308.6341 -88315.6162 -52899.5633 309.2391 -12099.3967 169.8509 455011.7497 10.3076 8.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 309000 WRITING COORDINATES TO DCD FILE AT STEP 309000 WRITING COORDINATES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART VELOCITIES SMD 309100 -11.0911 -13.4462 4.70634 0 0 -168.093 PRESSURE: 309100 -12264.1 -442.753 -32.5269 -442.753 -11851.8 -93.9541 -44.8049 -116.424 -13859.2 GPRESSURE: 309100 246.864 -207.952 -99.4399 -162.919 528.088 -231.946 -47.2312 -49.5565 -1490.14 PRESSAVG: 309100 519.957 -145.841 54.5984 -145.841 580.319 -53.5618 38.3824 -77.6564 -1043.98 GPRESSAVG: 309100 519.386 -138.858 57.6846 -154.33 574.444 -53.3511 41.8714 -86.8125 -1034.77 ENERGY: 309100 6416.9685 12259.6371 5091.7529 251.9209 -113276.5782 1028.8948 2.4593 0.0000 35215.6215 -53009.3232 308.5374 -88224.9447 -52813.6862 308.7447 -12658.3903 -238.3966 455517.6461 18.7664 19.6882 SMD 309200 -11.0748 -12.9995 4.47726 0 0 -152.247 PRESSURE: 309200 -12025 -186.084 32.7179 -186.084 -11545.8 21.7601 26.3043 3.29404 -13195.4 GPRESSURE: 309200 487.7 0.0571422 122.711 -1.2065 414.067 -8.64561 107.563 -177.919 -1033.4 PRESSAVG: 309200 585.379 -91.2231 86.0028 -91.2231 533.38 -9.05779 77.4502 -28.9722 -1137.64 GPRESSAVG: 309200 577.452 -93.9346 86.7791 -86.6749 539.532 -5.00119 81.393 -24.6623 -1145.19 ENERGY: 309200 6434.5908 12318.5268 4980.6927 256.1696 -113352.8393 1173.8272 1.3157 0.0000 35182.5605 -53005.1560 308.2477 -88187.7165 -52813.9765 309.7152 -12255.4116 -43.8793 456447.3648 -6.2922 -9.4011 SMD 309300 -10.8607 -13.0985 4.75802 0 0 -171.823 PRESSURE: 309300 -11876.7 64.9161 171.049 64.9161 -11306.3 -532.302 163.059 -554.09 -12865.4 GPRESSURE: 309300 600.218 167.116 216.508 131.736 771.552 -343.12 -8.79933 -391.785 -635.489 PRESSAVG: 309300 529.849 -103.563 55.0025 -103.563 445.834 -91.7508 48.6521 -111.564 -1050.51 GPRESSAVG: 309300 536.326 -116.659 52.0222 -101.354 447.232 -97.1285 51.8771 -114.164 -1056.46 ENERGY: 309300 6362.1807 12292.2716 5007.5230 251.9907 -113395.7927 1206.4857 1.6704 0.0000 35222.8313 -53050.8393 308.6005 -88273.6707 -52861.6434 308.8924 -12016.1145 245.4269 455999.6639 -24.9406 -24.2999 SMD 309400 -10.8648 -13.2458 4.60935 0 0 -161.563 PRESSURE: 309400 -12059.6 -86.4504 15.6103 -86.4504 -11706.7 -109.829 8.20627 -127.489 -13512 GPRESSURE: 309400 295.49 33.8315 77.3124 61.4855 432.111 -35.5198 -156.994 -63.794 -1113.75 PRESSAVG: 309400 549.569 -143.731 176.2 -143.731 463.803 -171.634 168.422 -193.645 -1013.23 GPRESSAVG: 309400 549.17 -128.723 176.566 -145.977 459.452 -169.465 169.585 -190.994 -1010.24 ENERGY: 309400 6457.9251 12392.1240 5036.1368 247.3341 -113336.5418 996.8289 1.8778 0.0000 35143.2425 -53061.0727 307.9032 -88204.3152 -52874.0599 308.7477 -12426.0987 -128.7171 455627.9905 0.0482 -0.5393 SMD 309500 -10.853 -13.4125 4.57102 0 0 -158.97 PRESSURE: 309500 -11352.7 73.7829 401.553 73.7829 -11700.9 -572.711 390.174 -594.961 -12884.5 GPRESSURE: 309500 1048.57 25.2098 286.289 56.6034 589.53 -256.947 61.7692 -204.425 -713.236 PRESSAVG: 309500 617.213 -64.8939 152.474 -64.8939 478.884 -185.936 144.921 -205.152 -1086.52 GPRESSAVG: 309500 616.74 -67.8148 149.843 -67.8208 475.557 -187.468 136.426 -208.183 -1081.63 ENERGY: 309500 6407.2482 12241.3865 5003.0830 247.7760 -113320.5761 1168.8730 2.5214 0.0000 35240.2037 -53009.4843 308.7527 -88249.6880 -52822.0306 309.6009 -11979.3548 308.2891 454317.2794 3.1933 3.5551 SMD 309600 -10.8681 -13.4421 4.37411 0 0 -145.358 PRESSURE: 309600 -11361.2 327.717 345.295 327.717 -11878 -260.56 342.095 -276.973 -13582 GPRESSURE: 309600 704.538 148.712 413.529 93.7097 373.618 -112.314 454.381 -178.355 -1618.2 PRESSAVG: 309600 672.021 52.4935 229.407 52.4935 498.016 -198.071 223.228 -214.889 -1133.63 GPRESSAVG: 309600 667.805 48.9131 237.737 50.8399 503.576 -194.503 209.668 -211.512 -1132.85 ENERGY: 309600 6451.2836 12214.2621 5065.2624 259.7734 -113428.2823 1122.1624 1.2694 0.0000 35229.0065 -53085.2625 308.6546 -88314.2689 -52898.9771 310.0438 -12273.6966 -180.0136 454169.7084 12.1352 12.8423 SMD 309700 -11.0947 -13.1287 4.3473 0 0 -143.565 PRESSURE: 309700 -11465.6 -284.286 111.994 -284.286 -11764.8 -218.252 106.81 -233.101 -12795.3 GPRESSURE: 309700 502.237 -207.48 171.623 -270.579 673.249 -190.201 145.168 -248.52 -944.845 PRESSAVG: 309700 685.849 -57.3263 172.229 -57.3263 513.847 -183.757 168.77 -198.842 -1220.54 GPRESSAVG: 309700 689.04 -60.143 165.582 -57.8408 514.952 -186.268 192.155 -189.372 -1215.63 ENERGY: 309700 6384.8978 12239.0488 5022.5728 229.2623 -113558.7001 1143.2709 1.5946 0.0000 35335.4723 -53202.5805 309.5874 -88538.0528 -53016.9492 309.3739 -12008.5781 76.8805 454767.7185 -6.9490 -3.8792 SMD 309800 -10.9226 -13.0437 4.87011 0 0 -179.958 PRESSURE: 309800 -11305.5 -152.609 217.077 -152.609 -11792.1 -262.789 209.358 -273.081 -13332.4 GPRESSURE: 309800 938.605 -117.213 32.4609 -111.455 749.032 -60.9194 248.682 -186.268 -1135.88 PRESSAVG: 309800 680.509 -41.1743 218.026 -41.1743 544.14 -59.2844 211.382 -75.8375 -1172.52 GPRESSAVG: 309800 679.336 -36.4756 211.718 -30.8549 548.124 -60.1404 200.85 -90.8868 -1171.74 ENERGY: 309800 6491.5525 12146.5661 5021.5529 235.4258 -113824.4547 1242.8264 1.0016 0.0000 35346.6637 -53338.8657 309.6855 -88685.5294 -53154.5461 308.7156 -12143.3381 183.9190 453848.7320 17.3756 18.5723 SMD 309900 -10.4167 -13.2686 4.84175 0 0 -178.058 PRESSURE: 309900 -11534.9 15.4388 -36.0675 15.4388 -11942.1 -184.681 -43.5766 -182.561 -13714.7 GPRESSURE: 309900 882.603 -74.8369 -46.434 -184.647 505.559 -93.2758 -46.6069 -9.1895 -1406.47 PRESSAVG: 309900 538.402 -20.329 130.102 -20.329 582.118 -55.5693 123.262 -60.1758 -1154.57 GPRESSAVG: 309900 539.418 -14.4749 136.089 -22.1742 571.21 -68.509 125.273 -59.4338 -1163.65 ENERGY: 309900 6395.8860 12270.4080 5010.7866 246.7199 -113658.8251 1170.6867 1.2869 0.0000 35267.1278 -53295.9232 308.9886 -88563.0510 -53111.1131 309.5298 -12397.2458 -6.1013 455054.1303 -11.3512 -17.6734 SMDTITLE: TS CURRENT_POSITION FORCE SMD 310000 -10.3999 -13.6127 4.71648 0 0 -169.423 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 310000 -12021.8 159.45 246.674 159.45 -11727 -12.7005 230.692 -15.1696 -13963.8 GPRESSURE: 310000 356.649 126.552 73.8744 -17.1802 378.048 -146.981 109.185 -38.5698 -1669.06 PRESSAVG: 310000 617.47 -5.4174 264.146 -5.4174 542.987 -61.883 252.142 -60.7011 -1065.65 GPRESSAVG: 310000 616.221 -17.4652 263.384 -12.7955 544.8 -53.9676 242.308 -42.6203 -1065.61 TIMING: 310000 CPU: 7192.31, 0.023231/step Wall: 7192.31, 0.023231/step, 36.7179 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310000 6487.6173 12303.5501 4981.3512 249.2106 -113625.5419 1060.1746 2.8911 0.0000 35268.4108 -53272.3362 308.9999 -88540.7470 -53077.6782 309.9630 -12570.8425 -311.4540 455145.4936 31.6006 31.8037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES SMD 310100 -10.9378 -13.5159 4.7474 0 0 -171.641 PRESSURE: 310100 -11235.3 5.35402 116.028 5.35402 -11260.7 -205.19 101.166 -215.774 -13861.2 GPRESSURE: 310100 954.501 82.9538 152.408 163.046 775.143 -255.576 32.0495 -167.092 -1334.87 PRESSAVG: 310100 830.574 2.27646 133.239 2.27646 470.723 -121.731 118.848 -127.5 -1177.8 GPRESSAVG: 310100 824.859 10.5585 129.502 2.49736 466.917 -116.274 138.303 -133.589 -1169.7 ENERGY: 310100 6444.7316 12214.3537 4968.0813 240.8737 -113736.6636 1241.7605 2.2022 0.0000 35347.4503 -53277.2104 309.6924 -88624.6606 -53083.8832 309.4975 -12119.0528 131.5912 455488.1790 41.1644 40.6905 SMD 310200 -11.053 -13.2529 4.68571 0 0 -167.424 PRESSURE: 310200 -11453.7 -51.1306 171.709 -51.1306 -11499.2 -98.7733 163.066 -105.484 -13258.6 GPRESSURE: 310200 566.168 -37.2682 36.6441 51.3249 612.732 21.2594 91.5796 70.6039 -1154.99 PRESSAVG: 310200 581.149 -14.3305 151.725 -14.3305 573.609 -71.4114 137.948 -80.6407 -1149.8 GPRESSAVG: 310200 579.817 -8.70556 154.166 -8.7195 579.513 -67.1914 132.626 -88.2541 -1155.15 ENERGY: 310200 6436.3797 12249.7933 5019.9480 245.0574 -113412.4487 1061.5638 1.0498 0.0000 35261.1049 -53137.5519 308.9359 -88398.6568 -52944.7035 309.6299 -12070.4761 7.9713 456436.6318 1.6521 1.3947 SMD 310300 -11.0085 -13.2834 4.49082 0 0 -153.953 PRESSURE: 310300 -11354.1 -92.4725 145.578 -92.4725 -11696.6 -313.414 135.8 -309.399 -13485.9 GPRESSURE: 310300 644.379 -0.0156167 302.499 134.606 611.595 -109.695 168.523 69.186 -1209.67 PRESSAVG: 310300 625.247 -59.2176 75.3643 -59.2176 443.261 -106.262 68.4398 -110.886 -1168.53 GPRESSAVG: 310300 635.452 -65.4242 76.3859 -50.1589 443.096 -103.911 70.1469 -109.141 -1167.3 ENERGY: 310300 6490.9279 12186.5430 5051.8584 237.2877 -113741.8311 1388.3600 0.6639 0.0000 35336.5925 -53049.5977 309.5972 -88386.1903 -52859.5130 309.7725 -12178.8553 15.4342 455833.2713 -33.3414 -29.5852 SMD 310400 -11.0357 -13.2083 4.74829 0 0 -171.911 PRESSURE: 310400 -11897.8 153.728 -112.871 153.728 -12289.9 -251.012 -124.877 -250.649 -13790.9 GPRESSURE: 310400 99.8635 168.726 12.2738 177.933 -116.097 -129.721 -37.7553 -180.788 -1674.85 PRESSAVG: 310400 687.404 -1.35156 86.951 -1.35156 363.258 -99.6602 72.9973 -96.078 -990.358 GPRESSAVG: 310400 683.185 -0.143745 91.0525 -2.74017 359.592 -107.781 60.8656 -89.2561 -989.335 ENERGY: 310400 6453.5068 12252.4988 5017.2040 233.7888 -113419.1842 980.4505 1.0618 0.0000 35342.7069 -53137.9666 309.6508 -88480.6735 -52952.4469 310.5673 -12659.5226 -563.6937 456347.1597 20.1013 17.8140 SMD 310500 -10.9318 -13.2467 4.72506 0 0 -170.367 PRESSURE: 310500 -11477.6 240.934 -7.55206 240.934 -11675 -291.095 -29.2524 -284.848 -12850.9 GPRESSURE: 310500 880.754 270.153 -34.0923 279.469 735.567 -246.175 13.6028 -261.986 -690.777 PRESSAVG: 310500 573.824 87.157 103.479 87.157 423.233 -66.9554 85.2491 -62.78 -1032.92 GPRESSAVG: 310500 575.009 78.6438 95.3782 82.7694 420.788 -66.1809 91.3793 -63.295 -1035.48 ENERGY: 310500 6476.3073 12265.0309 5024.4625 239.4959 -113734.6074 1409.2009 1.9099 0.0000 35094.6420 -53223.5581 307.4774 -88318.2001 -53039.0868 308.9668 -12001.1495 308.5148 454667.8456 -11.9540 -13.2289 SMD 310600 -10.843 -13.4173 4.58867 0 0 -160.96 PRESSURE: 310600 -11970.8 240.096 312.259 240.096 -11233.3 -81.5115 301.79 -75.1476 -12684.5 GPRESSURE: 310600 512.922 307.117 160.069 110.181 1068.22 -11.4687 253.038 -200.903 -856.809 PRESSAVG: 310600 590.684 175.73 130.179 175.73 543.031 -26.84 115.227 -22.6331 -1109.62 GPRESSAVG: 310600 587.795 177.482 134.353 165.361 550.163 -29.4321 114.612 -33.1444 -1114.98 ENERGY: 310600 6468.4229 12309.5023 4982.3419 247.7375 -113613.5092 1334.0442 1.1597 0.0000 35029.1106 -53241.1901 306.9033 -88270.3007 -53064.2868 308.4420 -11962.8396 241.4455 455039.6811 8.0322 7.6599 SMD 310700 -10.4537 -13.607 4.642 0 0 -164.735 PRESSURE: 310700 -11963.5 126.968 137.329 126.968 -11289.5 -210.042 125.698 -202.11 -13023.1 GPRESSURE: 310700 361.597 -37.0154 3.42695 -117.862 705.28 -259.928 -48.4586 39.0761 -1209.36 PRESSAVG: 310700 518.637 -22.7121 43.327 -22.7121 624.034 -88.0504 32.6969 -81.138 -1137.52 GPRESSAVG: 310700 521.808 -14.277 42.0853 -19.0167 618.316 -81.9041 30.0577 -73.1802 -1138.61 ENERGY: 310700 6415.4783 12298.0754 4997.7209 241.2335 -113346.9906 1060.5636 0.7668 0.0000 35085.2325 -53247.9197 307.3950 -88333.1522 -53059.2961 308.6199 -12092.0249 -47.4943 454717.7274 1.7163 0.5057 SMD 310800 -10.7122 -13.2406 4.86662 0 0 -180.41 PRESSURE: 310800 -11433.4 -74.6394 210.685 -74.6394 -11516.3 -119.191 195.509 -111.985 -12621.3 GPRESSURE: 310800 962.093 -136.267 99.6633 -148.236 879.043 46.879 259.705 76.7341 -741.803 PRESSAVG: 310800 596.142 -23.3226 195.87 -23.3226 518.118 -4.0351 182.751 1.16306 -1113.26 GPRESSAVG: 310800 593.939 -17.1811 186.796 -20.6609 525.659 -3.76592 184.491 -4.27161 -1110.15 ENERGY: 310800 6391.9846 12293.5752 4990.9621 240.3300 -113642.0284 1277.5869 1.6010 0.0000 35249.8987 -53196.0899 308.8377 -88445.9886 -53010.6413 308.4451 -11857.0336 366.4444 453918.7382 0.3320 3.1490 SMD 310900 -11.42 -12.5286 4.825 0 0 -177.588 PRESSURE: 310900 -11905.8 -89.1661 141.8 -89.1661 -11800.6 -239.282 132.854 -236.705 -13401.3 GPRESSURE: 310900 543.96 -114.918 -57.6067 82.3674 368.979 -254.173 -57.3676 -169.855 -1341.91 PRESSAVG: 310900 569.01 45.3823 151.156 45.3823 613.828 -36.4837 139.049 -31.5579 -1172.01 GPRESSAVG: 310900 574.994 41.3861 163.665 45.7686 614.804 -47.6908 141.232 -32.951 -1162.11 ENERGY: 310900 6417.1014 12250.8897 4987.2032 248.5555 -113584.8515 1259.4807 1.7994 0.0000 35225.5579 -53194.2636 308.6244 -88419.8216 -53010.8130 309.5578 -12369.2164 -142.9897 455190.5526 3.6076 9.2301 SMD 311000 -11.4134 -12.6777 4.92492 0 0 -184.6 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 311000 -11596.6 79.1116 -16.9929 79.1116 -11728.8 -11.0517 -30.5485 -10.1908 -13422.5 GPRESSURE: 311000 854.702 -37.4815 -118.248 -37.5511 434.863 -19.1571 0.905097 -7.95751 -1335.68 PRESSAVG: 311000 633.683 -88.483 113.134 -88.483 535.58 -74.9518 100.915 -73.1 -1195.32 GPRESSAVG: 311000 629.123 -100.27 108.42 -82.7628 525.693 -78.0075 94.2541 -63.8552 -1200.05 TIMING: 311000 CPU: 7215.51, 0.0231925/step Wall: 7215.51, 0.0231925/step, 36.6505 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 311000 6437.1677 12394.0861 4945.3432 260.4297 -113322.9501 997.1703 1.4057 0.0000 35053.4305 -53233.9169 307.1164 -88287.3474 -53048.2406 308.5246 -12249.2759 -15.3723 455149.0732 -8.6844 -15.0785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 311000 WRITING COORDINATES TO DCD FILE AT STEP 311000 WRITING COORDINATES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART VELOCITIES SMD 311100 -10.6352 -13.2821 5.07857 0 0 -195.345 PRESSURE: 311100 -11779.7 0.555263 332.154 0.555263 -11098.3 1.59976 322.917 3.95937 -13602.7 GPRESSURE: 311100 605.14 194.667 377.668 23.8171 714.941 13.6037 376.359 64.2871 -1525.1 PRESSAVG: 311100 717.554 5.54729 197.858 5.54729 495.687 -26.9407 184.944 -25.6268 -1239.24 GPRESSAVG: 311100 707.936 9.85941 200.495 4.17177 499.703 -15.8862 201.058 -33.6162 -1238.1 ENERGY: 311100 6388.7357 12304.3706 4958.8531 236.4661 -113412.6060 1234.3242 0.8525 0.0000 35116.0439 -53172.9599 307.6649 -88289.0038 -52988.3276 308.6042 -12160.2200 -68.3384 455063.0624 -8.6659 -10.1531 SMD 311200 -10.4573 -13.3153 4.49431 0 0 -154.821 PRESSURE: 311200 -11591.9 8.9996 403.218 8.9996 -11637.6 -160.76 397.834 -163.934 -13227.4 GPRESSURE: 311200 557.9 -25.5722 538.935 -125.991 166.541 -305.82 431.275 -248.9 -1289.04 PRESSAVG: 311200 675.674 -43.9793 174.212 -43.9793 433.611 9.80209 164.027 10.7072 -1207.89 GPRESSAVG: 311200 687.086 -31.4609 182.989 -50.9294 440.929 13.8271 159.548 11.2272 -1218.89 ENERGY: 311200 6382.2543 12329.3680 4996.7286 237.7655 -113503.0027 1077.5266 0.2563 0.0000 35283.7863 -53195.3171 309.1346 -88479.1034 -53004.4914 309.3598 -12152.3117 -188.1983 454595.6201 -32.8678 -30.2927 SMD 311300 -10.894 -13.6775 4.86672 0 0 -180.765 PRESSURE: 311300 -11548.4 122.517 365.783 122.517 -12437.8 438.396 359.101 438.41 -13516 GPRESSURE: 311300 589.542 41.9231 209.521 160.586 -86.4826 91.004 311.731 124.797 -1681.58 PRESSAVG: 311300 703.879 -1.57893 118.831 -1.57893 437.097 82.8107 113.325 81.6309 -1035.28 GPRESSAVG: 311300 697.985 -18.2077 109.126 4.37558 435.441 72.5906 113.092 82.0999 -1028.09 ENERGY: 311300 6492.2533 12253.6742 4996.9578 239.8429 -113252.9612 861.4142 0.5147 0.0000 35078.9538 -53329.3505 307.3400 -88408.3043 -53142.3168 308.4813 -12500.7258 -392.8401 454499.3291 35.2313 35.1125 SMD 311400 -10.6459 -13.4352 4.61756 0 0 -163.523 PRESSURE: 311400 -11844.1 -343.863 63.9951 -343.863 -12013.1 171.926 52.3629 170.647 -13028 GPRESSURE: 311400 752.971 -332.984 261.887 -157.499 454.961 81.9664 96.3082 70.1831 -1065.8 PRESSAVG: 311400 750.762 -58.2131 86.9804 -58.2131 314.998 91.3509 76.4926 90.3527 -1108.09 GPRESSAVG: 311400 761.157 -66.2813 87.3855 -66.422 317.759 90.4331 68.2993 94.7943 -1106.3 ENERGY: 311400 6359.9011 12255.7631 5035.1873 245.8610 -113600.0573 1162.6814 0.6045 0.0000 35213.4546 -53326.6042 308.5184 -88540.0589 -53135.7962 308.0023 -12295.0830 47.3777 453524.4672 -14.1083 -9.1290 SMD 311500 -10.8513 -13.4461 4.56469 0 0 -159.919 PRESSURE: 311500 -11934 262.505 20.2737 262.505 -12304 -195.265 7.94802 -186.731 -13576.7 GPRESSURE: 311500 712.524 35.8237 113.653 -44.5681 354.867 -185.645 22.4944 -105.663 -1406.35 PRESSAVG: 311500 678.773 0.196565 97.4062 0.196565 461.013 -37.8847 85.3743 -34.2131 -1110.62 GPRESSAVG: 311500 676.118 8.79209 102.359 9.37265 461.792 -31.5397 96.3874 -47.126 -1108.42 ENERGY: 311500 6440.1020 12135.0448 5084.0961 262.9600 -113619.5576 1100.7333 0.9323 0.0000 35192.4217 -53403.2673 308.3341 -88595.6890 -53215.7150 308.4657 -12604.9202 -112.9874 454050.0351 9.7228 9.8316 SMD 311600 -11.0597 -13.4201 4.77455 0 0 -174.569 PRESSURE: 311600 -12451.4 243.593 7.41516 243.593 -12680.3 -65.1106 -6.0392 -47.9677 -13367 GPRESSURE: 311600 183.599 207.972 181.322 51.8205 190.432 -124.449 54.2768 -116.675 -916.155 PRESSAVG: 311600 575.902 9.81054 110.1 9.81054 404.221 -137.639 97.1553 -124.684 -962.263 GPRESSAVG: 311600 569.315 14.9991 113.572 -4.36063 403.037 -149.725 91.2435 -106.219 -965.72 ENERGY: 311600 6501.0462 12339.1363 5065.3437 255.9353 -113791.3455 1089.5061 1.4494 0.0000 35251.2565 -53287.6719 308.8496 -88538.9284 -53101.3350 308.8961 -12832.9065 -180.7080 453238.9908 5.9533 2.2107 SMD 311700 -11.0223 -13.2193 4.57573 0 0 -160.825 PRESSURE: 311700 -12105.7 -131.262 -21.9715 -131.262 -12231.5 -206.671 -42.1731 -180.763 -12927.5 GPRESSURE: 311700 542.54 -31.7769 13.0094 -189.922 559.412 -132.192 281.914 -157.396 -747.98 PRESSAVG: 311700 595.56 7.41523 122.818 7.41523 516.198 -139.008 105.216 -115.985 -1057.57 GPRESSAVG: 311700 599.117 2.94114 116.525 15.3186 507.997 -128.201 111.785 -125.032 -1063.46 ENERGY: 311700 6455.4157 12285.3361 5068.1961 243.1135 -113831.9064 1355.0631 3.3163 0.0000 35117.9634 -53303.5023 307.6818 -88421.4657 -53123.3869 309.2056 -12421.5476 117.9904 453204.6130 18.0623 14.5509 SMD 311800 -10.798 -12.6799 4.36038 0 0 -145.932 PRESSURE: 311800 -11203 -133.301 214.471 -133.301 -11354.3 -139.264 201.016 -110.682 -12671.2 GPRESSURE: 311800 814.953 -12.3918 50.9958 -171.246 839.875 18.3043 -47.9752 2.01771 -855.906 PRESSAVG: 311800 600.416 -48.9996 107.421 -48.9996 434.783 -133.73 89.1917 -104.598 -976.536 GPRESSAVG: 311800 604.294 -43.0303 103.834 -57.5979 432.264 -137.433 79.9018 -101.149 -986.591 ENERGY: 311800 6447.9493 12237.5218 5084.3240 242.6350 -113368.7282 1034.6892 2.2105 0.0000 35090.7469 -53228.6514 307.4433 -88319.3983 -53050.0064 309.2092 -11742.8390 266.3072 453261.2141 19.5546 16.6558 SMD 311900 -11.0907 -12.9901 4.51428 0 0 -156.695 PRESSURE: 311900 -11318.4 -3.52226 102.403 -3.52226 -12119.1 -287.958 89.8344 -255.405 -12728.2 GPRESSURE: 311900 588.037 -21.3057 -70.3962 -142.653 108.627 -173.525 88.6494 -15.9977 -1072.38 PRESSAVG: 311900 596.961 0.637415 177.126 0.637415 358.827 -171.479 165.42 -142.658 -990.906 GPRESSAVG: 311900 591.12 2.62213 168.726 12.1172 363.038 -171.816 172.591 -146.219 -979.904 ENERGY: 311900 6438.9782 12310.6180 5056.3255 252.6837 -113145.0261 1060.9487 2.3630 0.0000 34808.2381 -53214.8710 304.9681 -88023.1091 -53026.0975 307.9512 -12055.2515 -125.2383 455542.7312 -11.7061 -8.5822 SMD 312000 -11.4243 -13.3098 4.55589 0 0 -159.655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 312000 -11582 26.4571 229.274 26.4571 -11924.9 -130.415 214.545 -103.862 -13277.3 GPRESSURE: 312000 510.935 25.7859 186.718 14.6517 290.165 63.4122 35.2452 49.9581 -1191.95 PRESSAVG: 312000 595.65 -22.9199 150.155 -22.9199 332.006 -55.0449 136.494 -25.9355 -1035.79 GPRESSAVG: 312000 611.971 -26.3376 161.228 -30.4672 333.093 -48.3176 135.98 -31.3748 -1026.02 TIMING: 312000 CPU: 7238.64, 0.0231346/step Wall: 7238.64, 0.0231346/step, 36.5527 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 312000 6456.9189 12176.1527 4983.1202 250.8288 -113508.5920 1152.3970 2.1444 0.0000 35327.9040 -53159.1261 309.5211 -88487.0301 -52975.9492 308.6367 -12261.4125 -130.2823 454885.9366 -36.0437 -26.9843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 312000 WRITING COORDINATES TO DCD FILE AT STEP 312000 WRITING COORDINATES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART VELOCITIES SMD 312100 -11.2011 -13.634 4.44173 0 0 -151.793 PRESSURE: 312100 -11911.1 327.957 239.226 327.957 -12218 -641.619 216.976 -620.45 -13273.5 GPRESSURE: 312100 438.26 173.365 179.063 267.912 156.555 -307.575 65.853 -370.776 -1272.74 PRESSAVG: 312100 704.569 74.7428 146.228 74.7428 355.527 -147.581 127.387 -126.075 -985.398 GPRESSAVG: 312100 693.528 72.574 148.115 79.4669 354.173 -153.305 119.494 -110.536 -984.92 ENERGY: 312100 6409.2032 12298.7499 4995.7554 247.5349 -113252.7895 956.0675 3.4135 0.0000 35123.6224 -53218.4426 307.7313 -88342.0650 -53034.3330 309.1689 -12467.5289 -225.9739 454726.6894 24.8994 20.9269 SMD 312200 -11.2025 -13.5951 4.71941 0 0 -171.156 PRESSURE: 312200 -12320.8 89.1889 50.3025 89.1889 -12305.2 -309.941 37.5289 -290.331 -13381.7 GPRESSURE: 312200 383.949 63.8951 -31.3059 93.8861 444.093 -175.841 148.786 5.45537 -1304.58 PRESSAVG: 312200 555.677 37.3068 176.47 37.3068 411.79 -26.105 160.445 -5.75432 -944.011 GPRESSAVG: 312200 554.826 29.8134 180.997 45.7249 419.565 -22.1419 171.095 -9.1403 -956.115 ENERGY: 312200 6508.0848 12177.4965 5032.2178 245.1645 -113329.6651 1078.5021 1.7614 0.0000 35141.9888 -53144.4492 307.8923 -88286.4381 -52962.2193 309.3810 -12669.2227 -158.8475 454862.9121 7.8188 6.0919 LDB: ============= START OF LOAD BALANCING ============== 7287.73 LDB: ============== END OF LOAD BALANCING =============== 7287.73 SMD 312300 -11.3561 -13.0889 4.25121 0 0 -138.695 PRESSURE: 312300 -12016.5 53.6599 94.2848 53.6599 -12095.5 -131.215 83.2184 -114.62 -13047.3 GPRESSURE: 312300 572.22 -116.509 102.581 37.7406 333.004 -222.178 29.5103 -13.1518 -993.905 PRESSAVG: 312300 574.315 -28.2907 247.547 -28.2907 348.713 -174.215 237.977 -158.275 -921.734 GPRESSAVG: 312300 585.559 -22.2981 241.373 -35.5333 342.115 -169.602 244.276 -171.932 -920.013 ENERGY: 312300 6456.3981 12202.5821 5020.0914 241.6966 -113214.7962 972.2337 1.3653 0.0000 35049.0808 -53271.3482 307.0782 -88320.4290 -53092.8942 308.6485 -12386.4543 -29.5603 453453.1854 0.4314 2.5537 LDB: ============= START OF LOAD BALANCING ============== 7290.08 LDB: TIME 7290.08 LOAD: AVG 1.5389 MAX 1.58672 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25916 LDB: TIME 7290.08 LOAD: AVG 1.5389 MAX 1.58672 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25916 LDB: ============== END OF LOAD BALANCING =============== 7290.08 SMD 312400 -11.5369 -13.5691 4.36434 0 0 -146.624 PRESSURE: 312400 -12095 163.949 22.3281 163.949 -11629.1 86.9929 9.67477 96.2147 -13197.4 GPRESSURE: 312400 682.893 199.687 127.491 96.3152 822.813 181.507 41.7532 -48.8005 -893.576 PRESSAVG: 312400 582.15 9.82072 140.361 9.82072 348.723 35.1071 126.441 47.4328 -909.599 GPRESSAVG: 312400 570.728 8.32269 148.845 11.605 347.078 18.3659 110.372 50.0433 -906.754 ENERGY: 312400 6396.0116 12253.3633 4990.8410 249.8906 -113665.8864 1299.0051 1.0766 0.0000 35216.8065 -53258.8916 308.5478 -88475.6982 -53076.8902 308.9142 -12307.1453 204.0435 453018.9604 7.0913 3.6841 SMD 312500 -11.5406 -13.6105 4.66453 0 0 -167.551 PRESSURE: 312500 -11508.6 -405.715 -338.191 -405.715 -11696 143.485 -347.184 153.444 -13291.6 GPRESSURE: 312500 889.59 -290.911 114.149 -156.09 691.59 258.109 -10.078 178.377 -986.547 PRESSAVG: 312500 716.125 -41.5094 101.366 -41.5094 447.656 4.21287 89.6952 15.6056 -1165.21 GPRESSAVG: 312500 709.052 -33.0594 90.411 -43.6334 443.157 13.7482 95.17 23.5715 -1168.74 ENERGY: 312500 6344.1391 12238.4834 5049.9597 253.2028 -113345.3810 1131.9180 1.3498 0.0000 35126.2264 -53200.1018 307.7541 -88326.3282 -53011.6985 308.5758 -12165.3767 198.2111 453443.7522 -0.4773 -5.5104 SMD 312600 -11.5165 -13.4521 4.54679 0 0 -159.439 PRESSURE: 312600 -11217.1 -248.023 -213.533 -248.023 -12132.8 -502.918 -217.185 -490.451 -13577.3 GPRESSURE: 312600 810.755 -204.028 171.811 -49.4346 180.946 -265.422 118.363 -208.945 -1670.22 PRESSAVG: 312600 769.365 -60.9339 166.961 -60.9339 398.045 -88.8726 160.325 -73.9854 -1152.35 GPRESSAVG: 312600 766.539 -72.6612 167.782 -53.1202 408.063 -86.6723 158.873 -75.0618 -1150.35 ENERGY: 312600 6360.1090 12219.6779 5063.3496 238.9710 -113450.4033 1125.7947 0.9511 0.0000 35225.7208 -53215.8292 308.6259 -88441.5500 -53026.6580 309.1071 -12309.0676 -226.1730 453423.2218 5.0193 8.0834 SMD 312700 -10.983 -13.327 4.47668 0 0 -154.638 PRESSURE: 312700 -10548.1 21.2644 22.9269 21.2644 -11890.8 -209.741 11.7186 -194.418 -13016.4 GPRESSURE: 312700 1239.97 125.485 62.638 92.2347 354.418 -197.894 219.419 -73.7716 -1107.29 PRESSAVG: 312700 710.417 -110.672 154.289 -110.672 410.662 -108.132 145.75 -95.4805 -1046.27 GPRESSAVG: 312700 713.994 -101.503 167.959 -117.257 405.362 -104.118 147.919 -90.2153 -1044.86 ENERGY: 312700 6411.3344 12171.4991 5031.4120 257.8699 -113434.4620 1217.6059 1.4675 0.0000 35180.9432 -53162.3300 308.2335 -88343.2732 -52974.9456 309.4321 -11818.4363 162.3649 453827.8688 24.9370 24.8333 SMD 312800 -10.4244 -12.7741 4.47576 0 0 -154.644 PRESSURE: 312800 -11308 84.0297 297.761 84.0297 -11918.9 -670.114 288.828 -665.909 -13319 GPRESSURE: 312800 539.541 76.6639 375.827 27.4285 487.298 -345.422 -9.21248 -438.981 -1250.97 PRESSAVG: 312800 782.118 -58.5113 134.159 -58.5113 393.654 -80.5359 124.37 -68.6946 -1123.41 GPRESSAVG: 312800 789.873 -56.856 125.267 -64.2657 395.714 -84.3176 121.825 -85.8834 -1127.62 ENERGY: 312800 6383.3754 12128.6665 5040.0215 249.0174 -113155.5638 1051.7252 1.7020 0.0000 35149.0275 -53152.0282 307.9539 -88301.0557 -52967.2099 309.0823 -12181.9997 -74.7115 454537.0774 17.4534 19.3210 SMD 312900 -10.5421 -12.1687 4.84495 0 0 -180.364 PRESSURE: 312900 -11215.1 480.786 266.929 480.786 -11888.3 -498.06 255.231 -489.398 -13227.6 GPRESSURE: 312900 899.513 199.597 244.354 225.602 596.856 -261.927 248.936 97.2396 -1148.67 PRESSAVG: 312900 741.878 -19.3114 183.394 -19.3114 416.464 -272.541 173.706 -268.026 -1124.96 GPRESSAVG: 312900 731.364 -21.031 186.351 -17.1043 425.967 -272.051 178.052 -254.043 -1118.17 ENERGY: 312900 6387.9086 12124.5708 5049.9190 239.1309 -113434.5612 1224.6343 1.0578 0.0000 35235.8698 -53171.4700 308.7148 -88407.3397 -52990.4687 309.3887 -12110.3203 115.8981 454596.0232 11.1272 13.0521 SMD 313000 -11.1039 -12.23 4.95137 0 0 -187.828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 313000 -11248 -129.045 192.496 -129.045 -11595.4 -136.941 179.933 -132.141 -13275.8 GPRESSURE: 313000 801.113 -147.549 111.864 -52.9855 758.871 91.0934 -86.7583 290.23 -1198.24 PRESSAVG: 313000 663.239 15.1774 195.571 15.1774 496.455 -141.933 183.315 -130.559 -1199.87 GPRESSAVG: 313000 674.222 21.5824 193.161 15.2036 489.975 -147.411 169.15 -134.557 -1206.4 TIMING: 313000 CPU: 7261.98, 0.0233429/step Wall: 7261.98, 0.0233429/step, 36.8754 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 313000 6337.9698 12211.8454 5023.1922 237.7958 -113422.3364 1209.7653 1.1643 0.0000 35255.8861 -53144.7176 308.8901 -88400.6037 -52955.3009 308.2814 -12039.7599 120.5808 455217.4188 -13.3914 -14.0690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 313000 WRITING COORDINATES TO DCD FILE AT STEP 313000 WRITING COORDINATES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART VELOCITIES SMD 313100 -10.357 -13.0445 4.85149 0 0 -180.958 PRESSURE: 313100 -11449.1 90.4219 196.957 90.4219 -12392 -10.7262 180.942 2.88735 -13477.5 GPRESSURE: 313100 793.095 77.7409 140.412 -151.661 356.796 213.217 203.226 124.857 -1508.82 PRESSAVG: 313100 731.526 26.088 286.718 26.088 449.061 -122.832 272.665 -112.865 -1137.68 GPRESSAVG: 313100 727.001 22.2575 273.969 35.6724 446.129 -127.633 288.484 -112.3 -1130.55 ENERGY: 313100 6424.0160 12160.6948 5046.9562 269.8405 -113345.0153 981.4027 1.2006 0.0000 35300.6695 -53160.2350 309.2825 -88460.9044 -52971.4305 309.1824 -12439.5409 -119.6442 455404.3165 14.3038 14.1932 SMD 313200 -10.5123 -12.9149 4.74948 0 0 -173.94 PRESSURE: 313200 -11408.8 36.4383 6.22032 36.4383 -11613.9 77.3679 -10.0127 91.362 -12821.2 GPRESSURE: 313200 964.507 -115.359 -13.1089 -62.3829 795.013 -60.8032 23.4309 220.123 -1019.36 PRESSAVG: 313200 549.547 37.4604 175.549 37.4604 411.976 -135.222 159.292 -122.42 -1120.34 GPRESSAVG: 313200 551.637 41.2678 191.819 22.7759 419.183 -135.265 155.258 -136.626 -1123.19 ENERGY: 313200 6474.5726 12284.5580 5022.4040 247.4729 -113375.2211 1129.6539 1.9168 0.0000 35213.0906 -53001.5524 308.5152 -88214.6430 -52826.3104 309.3125 -11948.0047 246.7196 455243.5134 -52.9380 -50.7913 SMD 313300 -11.5844 -12.642 4.92333 0 0 -186.088 PRESSURE: 313300 -11843 67.7299 455.433 67.7299 -12261.5 -44.5901 442.501 -34.4198 -13634.6 GPRESSURE: 313300 230.155 29.6625 378.482 30.7734 -25.6851 -128.316 172.329 137.136 -2034.59 PRESSAVG: 313300 695.786 30.4109 172.49 30.4109 400.261 -23.8905 158.628 -12.0571 -1035.26 GPRESSAVG: 313300 694.258 34.6083 172.687 30.7667 389.689 -19.9291 152.842 -7.22977 -1038.22 ENERGY: 313300 6437.4197 12232.5795 5041.0461 241.6614 -113174.9993 932.7940 1.1687 0.0000 35267.1988 -53021.1310 308.9893 -88288.3298 -52838.9951 309.9606 -12579.7130 -610.0396 455985.9027 20.2614 15.2429 SMD 313400 -11.4733 -12.9617 4.78593 0 0 -176.611 PRESSURE: 313400 -10950 242.627 109.39 242.627 -11552.8 -147.289 96.2631 -127.426 -13198.1 GPRESSURE: 313400 1055.29 95.8277 -20.8386 187.946 646.591 -165.817 -13.9512 141.715 -1272.89 PRESSAVG: 313400 626.331 81.5857 209.844 81.5857 472.902 -18.2178 198.168 -4.45337 -1121.76 GPRESSAVG: 313400 627.853 69.124 189.572 77.5374 482.222 -22.6622 199.594 3.4975 -1117.61 ENERGY: 313400 6267.0301 12354.2418 5013.3412 237.1858 -113413.1287 1034.6384 1.6197 0.0000 35486.9173 -53018.1543 310.9143 -88505.0717 -52828.9938 309.8644 -11900.2944 142.9969 455259.9137 -7.5079 -2.5110 SMD 313500 -11.223 -13.081 5.10872 0 0 -199.107 PRESSURE: 313500 -11483.3 -172.738 491.986 -172.738 -11534.8 -66.4467 472.189 -45.424 -13434.8 GPRESSURE: 313500 976.235 47.1857 354.459 -132.792 680.636 -9.10533 181.345 -78.7125 -1069.98 PRESSAVG: 313500 855.113 -28.321 140.07 -28.321 375.306 -45.4162 124.358 -26.1461 -1300.81 GPRESSAVG: 313500 847.186 -27.1316 160.997 -22.5456 376.33 -43.6243 122.529 -37.1514 -1290.85 ENERGY: 313500 6444.5036 12120.5404 5081.6697 254.3831 -113633.3311 1348.8199 2.9228 0.0000 35338.7386 -53041.7530 309.6160 -88380.4917 -52855.6965 310.1743 -12150.9688 195.6296 453840.4187 -23.4628 -22.4462 SMD 313600 -11.6021 -13.1056 4.99684 0 0 -191.403 PRESSURE: 313600 -11572.2 116.36 352.286 116.36 -12085.1 -148.302 332.211 -131.571 -13435.3 GPRESSURE: 313600 605.604 251.834 87.4554 35.2544 373.264 -131.604 2.83606 -49.7214 -993.446 PRESSAVG: 313600 768.208 -35.4669 248.595 -35.4669 466.834 -41.8808 228.258 -26.9433 -1202.36 GPRESSAVG: 313600 768.436 -25.9143 240.92 -30.4409 467.241 -37.0574 222.807 -17.4908 -1214.54 ENERGY: 313600 6421.7752 12311.5962 5080.2072 271.5046 -113296.5336 1104.0626 1.9522 0.0000 35069.0232 -53036.4125 307.2530 -88105.4357 -52848.0620 309.6328 -12364.1996 -4.8595 455026.3981 10.8923 7.0451 SMD 313700 -11.6472 -12.82 4.90027 0 0 -184.764 PRESSURE: 313700 -12068.7 248.201 361.881 248.201 -11597.5 -237.176 344.402 -219.5 -13601.4 GPRESSURE: 313700 253.289 45.4971 250.177 134.096 586.069 -240.855 165.929 -140.69 -1230.48 PRESSAVG: 313700 643.188 57.5058 182.601 57.5058 475.967 -96.5808 164.079 -80.189 -1117.24 GPRESSAVG: 313700 644.767 42.3182 180.248 57.671 473.192 -105.721 173.848 -80.5288 -1107.1 ENERGY: 313700 6419.6823 12391.8702 5027.6841 234.7480 -113298.0176 1119.9765 1.9290 0.0000 35069.7611 -53032.3663 307.2594 -88102.1274 -52850.1310 308.7236 -12422.5426 -130.3735 455333.3044 0.6371 3.6190 SMD 313800 -11.4244 -13.3336 5.27822 0 0 -211.093 PRESSURE: 313800 -11442.7 145.051 613.906 145.051 -11855.9 -98.4474 597.083 -79.0208 -13727.1 GPRESSURE: 313800 844.061 -134.965 303.226 186.551 527.503 -313.676 310.477 -36.0995 -1340.54 PRESSAVG: 313800 759.367 16.5152 308.893 16.5152 457.145 -42.904 291.071 -26.5666 -1147.11 GPRESSAVG: 313800 763.086 16.5044 313.345 13.5825 456.802 -42.8368 287.219 -36.4419 -1154.89 ENERGY: 313800 6425.7499 12304.9981 5012.9959 265.6637 -113634.6476 1281.3082 3.1814 0.0000 35402.3744 -52938.3759 310.1736 -88340.7503 -52755.4526 310.5387 -12341.9185 10.3427 455743.2827 23.1344 21.6642 SMD 313900 -11.2447 -13.5896 4.82299 0 0 -179.533 PRESSURE: 313900 -11602.5 -203.743 663.851 -203.743 -11324.1 -234.45 647.237 -218.985 -13382.5 GPRESSURE: 313900 597.299 -276.648 351.759 -70.084 799.57 -102.108 282.04 16.9934 -1278.1 PRESSAVG: 313900 753.413 -36.7003 192.571 -36.7003 617.146 -18.8356 177.974 0.294993 -1318.83 GPRESSAVG: 313900 751.046 -31.5964 178.47 -28.5494 605.374 -2.71389 181.675 11.0379 -1314.85 ENERGY: 313900 6430.7142 12283.3396 5069.3422 262.7710 -113524.2654 1220.7553 1.7126 0.0000 35278.4774 -52977.1532 309.0881 -88255.6306 -52791.7432 310.6561 -12103.0623 39.5900 455798.1565 17.2440 13.8551 SMD 314000 -11.2118 -13.4624 4.7947 0 0 -177.637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 314000 -11169.6 -92.3665 533.554 -92.3665 -12059.2 41.6466 518.424 59.4876 -12731.4 GPRESSURE: 314000 877.105 -309.94 300.074 -128.776 359.398 56.9016 346.692 22.6641 -948.41 PRESSAVG: 314000 556.189 -31.2034 290.448 -31.2034 498.27 -5.22658 272.917 11.4396 -1125.58 GPRESSAVG: 314000 560.618 -20.1672 308.712 -30.8273 509.184 -10.1867 263.631 11.2864 -1133.27 TIMING: 314000 CPU: 7285.18, 0.0231947/step Wall: 7285.18, 0.0231947/step, 36.6347 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 314000 6384.8074 12208.1491 5053.8823 246.3138 -113166.1722 1203.1550 2.1716 0.0000 35078.7028 -52988.9902 307.3378 -88067.6930 -52814.2505 308.7738 -11986.7009 96.0309 455678.7929 -23.7058 -21.1555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 314000 WRITING COORDINATES TO DCD FILE AT STEP 314000 WRITING COORDINATES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART VELOCITIES SMD 314100 -11.2641 -13.5335 5.14262 0 0 -201.879 PRESSURE: 314100 -11697.4 -214.621 454.46 -214.621 -11483.4 -441.455 446.535 -429.987 -12964.9 GPRESSURE: 314100 497.338 -5.054 226.302 -144.054 614.568 -182.555 472.178 -234.341 -982.909 PRESSAVG: 314100 567.734 -31.9046 272.02 -31.9046 630.241 69.3486 260.002 86.3919 -1221.77 GPRESSAVG: 314100 569.595 -32.2142 267.659 -42.0595 627.244 67.0462 271.035 83.7777 -1217.51 ENERGY: 314100 6413.4293 12089.3426 5156.8192 261.0964 -113485.7087 1258.8900 0.9445 0.0000 35309.7260 -52995.4608 309.3619 -88305.1867 -52814.5170 309.6617 -12048.5779 42.9992 455072.6864 -7.9322 -6.8915 SMD 314200 -11.374 -13.6278 4.88973 0 0 -184.379 PRESSURE: 314200 -12142.3 146.746 643.421 146.746 -11990.1 78.3456 637.869 85.8347 -13527.9 GPRESSURE: 314200 282.58 175.397 308.635 161.554 348.088 67.2158 443.262 92.3737 -1285.75 PRESSAVG: 314200 616.164 3.05645 268.231 3.05645 532.018 -93.0974 263.265 -83.0596 -1135.75 GPRESSAVG: 314200 618.48 1.79621 261.137 -1.15242 530.509 -95.0261 260.422 -83.7536 -1137.29 ENERGY: 314200 6388.9978 12300.7586 5011.7931 255.0972 -113296.7329 1116.5290 0.5487 0.0000 35284.3149 -52938.6934 309.1392 -88223.0083 -52758.2965 309.7746 -12553.4377 -218.3620 455229.7090 4.1432 3.9006 SMD 314300 -11.4011 -13.5332 4.63631 0 0 -166.84 PRESSURE: 314300 -11670.3 -64.7155 261.868 -64.7155 -12055.4 140.49 259.899 137.133 -13838.5 GPRESSURE: 314300 629.304 -76.8429 244.277 -174.356 294.758 284.622 -24.4479 310.933 -1461.34 PRESSAVG: 314300 652.739 -24.2353 276.883 -24.2353 619.65 119.724 269.96 121.682 -1269.47 GPRESSAVG: 314300 655.926 -32.6922 282.28 -12.0369 615.296 112.112 263.803 124.712 -1263.73 ENERGY: 314300 6453.9731 12430.4760 5058.0287 253.0539 -113310.7707 1029.0678 1.3629 0.0000 35046.1590 -53038.6491 307.0526 -88084.8081 -52862.0805 309.3562 -12521.3931 -179.0921 456141.0066 0.9721 2.4965 SMD 314400 -10.7621 -12.9578 4.4972 0 0 -157.245 PRESSURE: 314400 -11217.3 -25.7603 -26.7585 -25.7603 -11858.6 331.348 -29.671 330.006 -13024 GPRESSURE: 314400 867.583 -104.918 94.1572 -70.5565 797.013 232.573 211.993 396.687 -905.722 PRESSAVG: 314400 674.957 -57.9232 227.738 -57.9232 510.145 87.7318 223.934 82.3782 -1242.07 GPRESSAVG: 314400 663.392 -45.6766 234.14 -63.3199 511.056 95.7426 232.21 78.511 -1245.13 ENERGY: 314400 6385.0593 12223.6075 5051.8054 237.4176 -113340.9432 1338.0965 1.8881 0.0000 35065.4318 -53037.6370 307.2215 -88103.0688 -52861.0284 308.5761 -12033.3036 252.9580 455836.7177 -18.9891 -23.5614 SMD 314500 -10.0469 -12.9541 4.35858 0 0 -147.683 PRESSURE: 314500 -11570.2 -264.976 3.48418 -264.976 -12421.2 71.6933 5.11097 65.7314 -13832.3 GPRESSURE: 314500 517.173 -146.275 -121.833 -36.4379 -59.8442 122.698 96.0273 87.4011 -1760.6 PRESSAVG: 314500 662.75 -50.8908 167.457 -50.8908 523.673 120.507 166.622 118.248 -1172.56 GPRESSAVG: 314500 659.272 -53.9347 166.012 -51.8546 520.222 120.908 169.283 113.889 -1171.41 ENERGY: 314500 6400.5082 12207.5376 5025.9550 237.7148 -113372.8410 1302.0401 1.6294 0.0000 35191.7127 -53005.7431 308.3279 -88197.4558 -52819.7047 308.9166 -12607.9037 -434.4253 456620.2838 4.6225 2.6960 SMD 314600 -10.3353 -12.5424 4.3958 0 0 -150.339 PRESSURE: 314600 -11644.5 -271.224 393.825 -271.224 -11474.4 97.3002 391.697 96.0973 -12685.4 GPRESSURE: 314600 417.827 -161.377 346.618 -160.016 687.582 242.216 196.034 6.6271 -1007.98 PRESSAVG: 314600 616.246 -66.2576 215.836 -66.2576 519.344 19.2119 215.711 14.4052 -1194.92 GPRESSAVG: 314600 620.786 -59.7095 205.26 -59.8168 517.479 16.6879 202.902 10.5766 -1190.78 ENERGY: 314600 6341.4325 12258.2151 5010.8162 245.7048 -113576.0941 1175.2060 1.6160 0.0000 35539.0524 -53004.0511 311.3711 -88543.1035 -52815.7090 309.2839 -11934.7691 32.4772 456448.1321 -19.7774 -17.5055 SMD 314700 -10.515 -12.3864 5.00937 0 0 -193.039 PRESSURE: 314700 -10728.2 -167.297 -106.429 -167.297 -11630.3 447.427 -106.624 437.024 -12989.6 GPRESSURE: 314700 945.39 -123.2 -61.5733 -225.492 637.43 218.167 32.0498 255.391 -1094.46 PRESSAVG: 314700 676.762 -94.9505 103.438 -94.9505 615.017 132.977 102.592 127.198 -1239.53 GPRESSAVG: 314700 674.5 -97.5419 108.273 -94.7702 623.785 128.72 121.119 140.038 -1242.75 ENERGY: 314700 6361.8091 12271.6204 5031.1602 249.2924 -113519.5622 1509.0998 1.8125 0.0000 35036.7934 -53057.9746 306.9706 -88094.7679 -52873.3367 309.4479 -11782.7031 162.7878 457006.0650 17.4153 18.5130 SMD 314800 -10.4817 -12.6942 4.74301 0 0 -174.601 PRESSURE: 314800 -11454.6 31.2817 394.453 31.2817 -11325.7 404.645 393.508 404.68 -13077.3 GPRESSURE: 314800 718.107 35.1107 430.443 -77.4399 968.631 25.2467 201.245 137.179 -836.759 PRESSAVG: 314800 746.146 46.9548 125.391 46.9548 518.622 97.2065 120.938 90.5745 -1303.15 GPRESSAVG: 314800 754.441 33.2255 122.573 43.1334 517.599 91.3179 109.368 85.5433 -1299.38 ENERGY: 314800 6402.7653 12260.1229 4990.5312 248.3431 -113325.1350 1278.6948 0.7563 0.0000 35045.3860 -53098.5355 307.0459 -88143.9215 -52909.6592 308.8700 -11952.5188 283.3265 455494.3508 -12.7953 -9.1126 SMD 314900 -10.4306 -13.2306 4.57061 0 0 -162.692 PRESSURE: 314900 -11320 112.05 534.677 112.05 -11646.5 396.635 539.162 398.345 -13216 GPRESSURE: 314900 718.134 41.5676 359.052 100.789 384.507 168.821 452.379 115.019 -1020.77 PRESSAVG: 314900 773.378 -61.6344 171.747 -61.6344 541.893 41.4957 175.852 41.094 -1265.56 GPRESSAVG: 314900 773.238 -60.6372 168.462 -62.6974 528.143 50.5805 173.551 32.6416 -1268.64 ENERGY: 314900 6429.8436 12191.2948 5048.8661 252.0037 -113319.3633 1258.6493 0.6650 0.0000 34992.7282 -53145.3126 306.5845 -88138.0408 -52957.4575 308.6218 -12060.8484 27.2888 456479.3702 16.5689 10.9138 SMD 315000 -11.0035 -12.9991 4.61411 0 0 -165.785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 315000 -11107.5 59.1967 536.265 59.1967 -11693.6 137.771 541.356 133.423 -13663.2 GPRESSURE: 315000 904.951 -23.066 362.178 55.1628 395.858 3.89277 304.126 125.73 -1359.73 PRESSAVG: 315000 769.076 -14.5631 233.025 -14.5631 468.7 89.7006 238.216 87.5555 -1238.96 GPRESSAVG: 315000 766.444 -13.7275 237.653 -21.5854 482.79 88.6413 242.631 99.2013 -1243.78 TIMING: 315000 CPU: 7308.34, 0.0231656/step Wall: 7308.34, 0.0231656/step, 36.5823 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 315000 6446.0031 12208.1777 5031.5359 262.9759 -113370.9338 1233.9645 0.6069 0.0000 35091.8874 -53095.7826 307.4533 -88187.6699 -52913.7502 308.7715 -12154.8025 -19.6395 455272.9949 -0.3956 1.8183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING COORDINATES TO DCD FILE AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES SMD 315100 -10.8175 -13.0673 4.64812 0 0 -168.217 PRESSURE: 315100 -11794.8 -216.786 333.362 -216.786 -12023.1 -7.08879 335.775 -8.35893 -12942.7 GPRESSURE: 315100 562.43 -106.859 293.149 -117.028 150.991 -78.3267 201.735 223.052 -974.083 PRESSAVG: 315100 766.166 -7.89595 204.598 -7.89595 548.718 54.0704 209.234 53.0339 -1198.45 GPRESSAVG: 315100 766.265 2.93197 208.567 -6.14544 553.091 68.2076 205.329 59.1479 -1189.45 ENERGY: 315100 6384.7999 12370.2434 5060.0382 256.3995 -113524.9589 1349.3918 0.1171 0.0000 35056.8218 -53047.1472 307.1461 -88103.9690 -52861.6854 307.9790 -12253.5017 -86.8873 455197.3157 38.8117 43.3008 SMD 315200 -10.2336 -12.8807 4.82105 0 0 -180.302 PRESSURE: 315200 -11030.7 -31.3668 52.9346 -31.3668 -11322.3 453.784 50.8155 450.894 -12589.3 GPRESSURE: 315200 1342.48 4.99889 74.579 -72.4707 661.131 187.096 19.7848 275.062 -417.923 PRESSAVG: 315200 731.875 -35.6596 164.281 -35.6596 407.49 3.56672 164.36 -1.34255 -1231.94 GPRESSAVG: 315200 728.523 -47.0348 168.584 -22.1095 405.891 1.34045 163.791 -8.56947 -1231.91 ENERGY: 315200 6336.2259 12233.4856 5013.9941 257.3056 -113555.2983 1409.5287 0.1699 0.0000 35261.8060 -53042.7825 308.9420 -88304.5886 -52858.0536 309.1250 -11647.4256 528.5638 455654.3697 -30.8576 -32.4997 SMD 315300 -10.2617 -12.5372 4.52664 0 0 -159.916 PRESSURE: 315300 -11888.8 147.827 369.577 147.827 -11977.8 205.081 368.365 201.34 -13510.2 GPRESSURE: 315300 360.231 -11.5301 325.164 -91.3923 170.452 217.718 194.456 273.616 -1340.63 PRESSAVG: 315300 725.523 -42.3117 239.176 -42.3117 503.535 76.1084 238.821 74.0242 -1284.36 GPRESSAVG: 315300 718.006 -33.6077 234.311 -55.9666 513.182 67.5602 246.04 78.9547 -1291.84 ENERGY: 315300 6454.9159 12270.0916 5025.8305 260.4724 -113238.6048 1116.7440 0.1700 0.0000 35108.2343 -53002.1461 307.5965 -88110.3804 -52819.3428 309.4893 -12458.9187 -269.9816 455874.7631 -18.4342 -20.2168 SMD 315400 -10.186 -12.4028 4.44644 0 0 -154.413 PRESSURE: 315400 -11462.3 -87.4363 122.525 -87.4363 -12341.2 118.872 123.821 114.483 -13437.3 GPRESSURE: 315400 892.105 -109.448 177.637 -227.597 478.771 208.765 -103.641 -108.665 -1121.04 PRESSAVG: 315400 606.182 -83.4934 229.204 -83.4934 492.523 35.0722 230.917 32.3629 -1107.94 GPRESSAVG: 315400 613.331 -86.596 224.215 -76.2519 496.063 40.3139 228.129 24.5046 -1105.25 ENERGY: 315400 6297.1949 12143.7193 5047.4204 237.8791 -113315.7384 1144.8613 0.3514 0.0000 35424.5297 -53019.7822 310.3677 -88444.3119 -52827.3819 309.4210 -12413.5757 83.2771 455370.4067 -3.0787 1.3811 SMD 315500 -10.3449 -12.7037 4.50906 0 0 -158.833 PRESSURE: 315500 -12097.2 130.035 -9.48399 130.035 -12150.7 148.356 -9.50207 145.695 -13915.5 GPRESSURE: 315500 244.154 224.442 -45.2596 99.6721 364.507 254.932 -17.4334 166.89 -1670.35 PRESSAVG: 315500 526.96 15.6196 143.476 15.6196 552.528 44.3604 142.106 40.9374 -1061.19 GPRESSAVG: 315500 529.236 11.7152 147.283 18.8049 538.5 38.4511 146.899 47.3442 -1061.97 ENERGY: 315500 6332.1387 12252.8545 5018.1731 258.9805 -113023.4122 890.0761 0.8656 0.0000 35291.2411 -52979.0826 309.1999 -88270.3237 -52788.5112 308.4977 -12721.1390 -353.8964 456238.5514 6.1001 1.9224 SMD 315600 -10.4895 -13.1974 4.95337 0 0 -189.773 PRESSURE: 315600 -11753.3 294.017 -219.56 294.017 -11788.9 -175.497 -222.32 -172.121 -13707.7 GPRESSURE: 315600 370.581 -14.114 -48.3846 43.6781 530.625 -49.5682 -38.7322 -151.249 -1538.38 PRESSAVG: 315600 615.429 -15.574 114.779 -15.574 589.358 26.0504 114.191 27.6938 -1108.12 GPRESSAVG: 315600 611.1 -19.5033 112.129 -15.1897 581.604 23.7841 116.651 32.1903 -1107.96 ENERGY: 315600 6384.6936 12193.6689 5017.0680 241.3623 -113501.5632 1262.4474 0.8508 0.0000 35483.9500 -52917.5223 310.8883 -88401.4723 -52731.5768 309.6576 -12416.6328 -212.3915 455516.6486 32.2241 28.2490 SMD 315700 -10.5199 -13.4821 5.17703 0 0 -205.382 PRESSURE: 315700 -11613.8 108.106 30.0709 108.106 -12064.3 -57.8128 29.0194 -48.4547 -13297 GPRESSURE: 315700 516.42 -28.1628 70.8628 -113.775 285.805 -47.4109 -27.5691 37.2061 -1277.01 PRESSAVG: 315700 562.007 -78.7306 82.4749 -78.7306 529.613 -104.174 81.2593 -98.104 -1079.66 GPRESSAVG: 315700 560.224 -72.9124 89.1851 -84.1354 537.913 -105.005 76.2912 -97.1026 -1084.42 ENERGY: 315700 6382.2462 12110.3199 5053.1585 252.9641 -113053.0357 1022.7220 0.5609 0.0000 35210.4890 -53020.5750 308.4924 -88231.0640 -52834.4766 309.5204 -12325.0497 -158.2617 456424.2418 3.9871 4.5736 SMD 315800 -10.739 -13.1472 5.12565 0 0 -201.882 PRESSURE: 315800 -11437.9 318.85 330.222 318.85 -11909.7 -151.866 330.614 -148.256 -13479.5 GPRESSURE: 315800 764.504 308.053 239.852 281.745 468.754 -119.593 286.193 -86.2659 -1567.39 PRESSAVG: 315800 628.641 -65.7439 -9.22656 -65.7439 443.583 -58.1614 -10.4012 -50.9007 -1049.11 GPRESSAVG: 315800 630.17 -66.2757 -11.0445 -54.3798 439.682 -48.0487 -12.2543 -52.3351 -1046.75 ENERGY: 315800 6389.5441 12146.8079 5105.4955 268.4691 -113544.2111 1387.2450 0.5029 0.0000 35321.3507 -52924.7961 309.4637 -88246.1467 -52739.6397 309.4203 -12275.7004 -111.3786 456537.8596 7.7030 7.7010 SMD 315900 -10.7021 -12.9726 4.90433 0 0 -186.574 PRESSURE: 315900 -11231.8 -242.026 -84.3774 -242.026 -11969.4 -109.871 -86.8724 -89.2976 -13154.2 GPRESSURE: 315900 869.176 -71.2237 45.0834 -190.622 32.6894 -31.2497 -57.5414 195.251 -1290.62 PRESSAVG: 315900 725.975 -106.42 142.328 -106.42 436.51 -70.0268 142.893 -58.5104 -1179.91 GPRESSAVG: 315900 721.061 -100.879 144.488 -116.794 430.638 -85.0801 141.125 -50.7172 -1179.01 ENERGY: 315900 6329.2105 12299.3717 5114.3257 249.4575 -113252.1221 1185.9250 1.4228 0.0000 35157.5893 -52914.8196 308.0289 -88072.4088 -52722.8463 309.2415 -12118.4591 -129.5848 455984.2428 -5.8078 -9.1039 SMD 316000 -10.6911 -13.2202 4.7776 0 0 -177.839 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 316000 -11140.9 -434.373 -6.4536 -434.373 -11935 -90.7893 -13.96 -80.3758 -13002.8 GPRESSURE: 316000 875.931 -327.877 387.913 -345.013 296.406 74.2527 87.0133 7.63142 -941.317 PRESSAVG: 316000 735.687 -96.8711 -39.163 -96.8711 429.958 -93.5094 -46.6206 -78.1271 -1143.2 GPRESSAVG: 316000 740.844 -93.487 -36.7701 -100.291 451.21 -79.9026 -44.4646 -79.9032 -1140.71 TIMING: 316000 CPU: 7331.49, 0.0231412/step Wall: 7331.49, 0.0231412/step, 36.5373 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 316000 6336.2912 12299.4668 5084.8797 253.7672 -113508.1841 1319.5361 0.8924 0.0000 35296.3389 -52917.0118 309.2446 -88213.3507 -52733.3555 309.6925 -12026.2332 77.0066 456188.1304 7.4818 17.1152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 316000 WRITING COORDINATES TO DCD FILE AT STEP 316000 WRITING COORDINATES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART VELOCITIES SMD 316100 -11.2072 -13.1688 5.21642 0 0 -208.397 PRESSURE: 316100 -11399.6 -87.3461 -341.128 -87.3461 -11433.6 -429.614 -349.237 -424.991 -13476.6 GPRESSURE: 316100 751.22 -230.459 86.0265 -59.1499 899.575 -247.401 35.1615 -279.803 -1271.02 PRESSAVG: 316100 752.535 -177.649 133.237 -177.649 458.778 -75.0118 127.807 -66.9124 -1236.41 GPRESSAVG: 316100 761.104 -192.438 130.938 -172.95 447.179 -75.9253 118.036 -66.9912 -1234.77 ENERGY: 316100 6430.8626 12267.7238 5010.4680 264.2402 -113313.9304 1172.3824 0.3247 0.0000 35287.7727 -52880.1559 309.1695 -88167.9287 -52698.4301 309.7542 -12103.2731 126.5920 456239.2020 -8.3647 -8.8286 SMD 316200 -11.4655 -13.219 5.57771 0 0 -233.568 PRESSURE: 316200 -11252.9 -105.885 -246.562 -105.885 -12061.6 -198.954 -252.874 -196.304 -13481.7 GPRESSURE: 316200 782.404 -144.658 -252.746 -161.994 313.423 -76.2011 -113.147 -63.0301 -1242.86 PRESSAVG: 316200 819.87 -65.0915 50.756 -65.0915 396.64 -50.7649 46.2474 -46.1152 -1177.72 GPRESSAVG: 316200 819.596 -60.7146 52.8801 -64.5256 391.273 -57.268 56.2045 -50.3572 -1178.79 ENERGY: 316200 6354.9493 12310.1934 5047.5221 262.0847 -113383.3785 1250.3307 0.4609 0.0000 35266.9570 -52890.8805 308.9871 -88157.8375 -52698.2932 309.9267 -12265.4304 -49.0106 455411.5551 12.9304 10.6943 LDB: ============= START OF LOAD BALANCING ============== 7380.49 LDB: ============== END OF LOAD BALANCING =============== 7380.49 SMD 316300 -11.0193 -13.2603 5.19509 0 0 -207.054 PRESSURE: 316300 -11984.2 239.785 112.036 239.785 -12175.7 -270.738 100.151 -262.382 -13578.3 GPRESSURE: 316300 374.332 33.7703 146.572 75.5002 185.142 -253.684 163.731 -157.024 -1618.83 PRESSAVG: 316300 812.624 -138.776 72.9971 -138.776 418.451 -74.0762 63.9203 -69.944 -1233.96 GPRESSAVG: 316300 811.785 -132.374 67.0613 -141.472 425.906 -60.8053 58.9802 -67.8478 -1239.92 ENERGY: 316300 6446.8266 12237.7311 5059.9050 266.9754 -113474.6966 1257.5771 1.0104 0.0000 35275.4896 -52929.1814 309.0619 -88204.6710 -52747.6807 309.5078 -12579.4067 -353.1180 456028.0443 -0.9629 -0.7423 LDB: ============= START OF LOAD BALANCING ============== 7382.8 LDB: TIME 7382.8 LOAD: AVG 1.53585 MAX 1.58492 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25445 LDB: TIME 7382.8 LOAD: AVG 1.53585 MAX 1.58492 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25445 LDB: ============== END OF LOAD BALANCING =============== 7382.8 SMD 316400 -10.5355 -13.6212 4.69195 0 0 -172.166 PRESSURE: 316400 -11833.8 35.234 -183.766 35.234 -11538.3 -94.8225 -192.171 -101.527 -13196.3 GPRESSURE: 316400 672.464 -93.3624 -46.9439 -9.69112 762.358 20.2688 -92.1367 -50.8352 -789.102 PRESSAVG: 316400 610.383 -44.8606 155.753 -44.8606 562.455 -118.839 143.849 -116.975 -1177.21 GPRESSAVG: 316400 611.571 -45.6013 159.991 -42.1113 559.336 -128.503 148.413 -124.492 -1178.9 ENERGY: 316400 6449.4787 12306.6619 5003.3426 251.2062 -113284.2076 1203.3780 0.5461 0.0000 35121.1129 -52948.4811 307.7093 -88069.5940 -52767.0515 309.0526 -12189.4954 215.2400 456624.8491 -1.4571 -2.6654 SMD 316500 -10.6367 -13.5296 4.79743 0 0 -179.563 PRESSURE: 316500 -11784.7 5.53654 -48.9 5.53654 -11892.3 -343.869 -65.6996 -348.938 -13319.4 GPRESSURE: 316500 521.108 -34.85 -23.0618 -149.615 241.461 1.35785 71.9009 13.1111 -1273.6 PRESSAVG: 316500 635.44 -71.2532 71.0352 -71.2532 540.418 -25.2878 59.8195 -29.2918 -1177.6 GPRESSAVG: 316500 633.045 -73.6863 67.0753 -71.691 533.561 -27.4755 67.8007 -25.0121 -1174.78 ENERGY: 316500 6398.8370 12236.0041 5063.9841 238.7805 -113462.9864 1380.2354 1.5494 0.0000 35296.6192 -52846.9768 309.2470 -88143.5961 -52655.6647 309.2490 -12332.1400 -170.3451 456450.9355 -0.5801 -2.7237 SMD 316600 -11.0248 -13.5774 5.04631 0 0 -196.925 PRESSURE: 316600 -11176.5 -105.215 11.6518 -105.215 -11666.8 -549.673 -9.2201 -559.305 -12716.4 GPRESSURE: 316600 977.877 35.2739 -17.6842 -116.559 751.662 -428.961 -25.0489 -274.106 -579.345 PRESSAVG: 316600 686.268 -15.2461 125.106 -15.2461 538.407 -71.319 107.483 -77.4195 -1105.9 GPRESSAVG: 316600 684.482 -13.7261 122.103 -17.4185 541.876 -69.9731 94.1534 -80.8777 -1111.71 ENERGY: 316600 6447.4298 12173.6165 5104.0967 239.9896 -113601.4216 1463.9254 2.6063 0.0000 35222.1985 -52947.5588 308.5950 -88169.7573 -52767.8227 309.4969 -11853.2275 383.3980 455747.8194 39.5931 38.2166 SMD 316700 -11.3327 -12.8085 4.88765 0 0 -185.971 PRESSURE: 316700 -11499.8 -74.7802 95.3795 -74.7802 -11639 -329.321 68.2938 -335.597 -13332.3 GPRESSURE: 316700 561.39 -286.388 161.467 -325.248 498.151 -257.616 48.9487 -132.837 -1111.91 PRESSAVG: 316700 612.028 34.0107 19.7364 34.0107 456.091 -41.1666 -2.59451 -49.2565 -1097.77 GPRESSAVG: 316700 610.736 31.4589 25.7331 31.5236 456.7 -45.001 -0.88135 -47.3982 -1094.47 ENERGY: 316700 6518.4710 12212.1236 5071.4808 253.3974 -113152.4646 1101.7983 2.9779 0.0000 35059.2693 -52932.9465 307.1675 -87992.2157 -52749.9455 309.3936 -12157.0346 -17.4559 454938.9788 -9.8840 -9.0104 SMD 316800 -11.0883 -12.8446 4.79212 0 0 -179.403 PRESSURE: 316800 -12129.8 169.07 -106.819 169.07 -11588.1 -186.19 -125.204 -191.16 -13844.6 GPRESSURE: 316800 324.214 5.66466 -87.0836 -16.4593 158.577 -110.474 71.5679 -173.451 -1819.14 PRESSAVG: 316800 655.933 -87.2331 -1.82334 -87.2331 559.271 -90.6813 -25.2926 -98.5949 -1143.49 GPRESSAVG: 316800 661.172 -87.6753 4.79601 -73.6776 560.437 -85.8902 -26.9324 -95.8947 -1141.85 ENERGY: 316800 6398.5453 12156.3078 5080.8148 253.6462 -113225.6880 993.9683 1.6880 0.0000 35342.7020 -52998.0156 309.6508 -88340.7176 -52806.0427 308.6192 -12520.8556 -445.4499 455133.7520 23.9039 26.5864 SMD 316900 -10.7845 -13.0263 4.7062 0 0 -173.503 PRESSURE: 316900 -11503 -124.611 275.301 -124.611 -11137.6 -415.222 263.372 -412.625 -12046.4 GPRESSURE: 316900 818.626 2.38373 229.258 -202.821 815.978 -337.715 105.862 -438.876 -419.097 PRESSAVG: 316900 562.711 -126.642 49.4782 -126.642 600.914 -201.632 33.21 -202.678 -1126.31 GPRESSAVG: 316900 561.046 -122.222 39.2481 -137.048 600.356 -202.188 29.5924 -208.868 -1126.41 ENERGY: 316900 6474.0044 12178.2400 5066.4838 241.1285 -113427.8695 1321.4846 1.5120 0.0000 35189.3108 -52955.7055 308.3069 -88145.0163 -52771.6304 309.0833 -11562.3396 405.1693 454001.0229 12.4375 11.6635 SMD 317000 -10.4086 -13.1327 4.7155 0 0 -174.218 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 317000 -11757.1 -38.3723 9.50836 -38.3723 -11887.9 -397.028 0.411123 -405.672 -13079.9 GPRESSURE: 317000 486.883 -42.6414 -37.4769 71.1917 268.973 -419.381 81.7961 -248.091 -1277.8 PRESSAVG: 317000 558.591 -14.57 -30.7457 -14.57 625.041 -87.0261 -40.2121 -89.1726 -1164.25 GPRESSAVG: 317000 554.399 -14.0894 -22.1502 -14.495 629.834 -75.9297 -31.4096 -92.3609 -1153.1 TIMING: 317000 CPU: 7354.58, 0.0230937/step Wall: 7354.58, 0.0230937/step, 36.456 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 317000 6526.5620 12087.8882 5066.8896 258.7318 -113210.0201 1078.7773 1.6058 0.0000 35288.6579 -52900.9075 309.1773 -88189.5655 -52720.4160 309.5813 -12241.6448 -173.9817 455022.6159 6.4622 10.3772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 317000 WRITING COORDINATES TO DCD FILE AT STEP 317000 WRITING COORDINATES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART VELOCITIES SMD 317100 -10.1053 -12.6869 4.46864 0 0 -157.137 PRESSURE: 317100 -12208.8 540.019 327.237 540.019 -11993.3 -190.249 326.05 -212.544 -13355.3 GPRESSURE: 317100 150.223 722.15 353.128 549.172 344.961 14.5922 222.188 -220.382 -1410.56 PRESSAVG: 317100 630.035 7.94787 66.019 7.94787 476.636 -71.0618 62.836 -86.0327 -1045.8 GPRESSAVG: 317100 633.681 11.559 56.5075 4.95177 479.45 -77.7968 61.295 -73.557 -1049.84 ENERGY: 317100 6541.8621 12198.1536 5133.2854 252.9287 -112955.2504 685.9417 1.9841 0.0000 35335.0129 -52806.0819 309.5834 -88141.0949 -52614.2082 309.8096 -12519.1323 -305.1248 456542.6499 20.2888 21.0971 SMD 317200 -10.4071 -12.7527 4.44472 0 0 -155.544 PRESSURE: 317200 -11999.1 53.5958 309.505 53.5958 -12253.9 -362.099 305.346 -374.038 -13130.8 GPRESSURE: 317200 436.872 99.0391 257.52 254.195 317.338 -427.162 266.571 -249.55 -1046.79 PRESSAVG: 317200 626.863 89.6181 138.939 89.6181 544.583 -77.0444 136.012 -96.4395 -1072.76 GPRESSAVG: 317200 619.069 88.8026 134.67 95.2433 539.452 -72.5576 139.299 -108.874 -1079.38 ENERGY: 317200 6535.2459 12151.6671 5067.4100 250.8299 -113028.7114 936.3114 1.5220 0.0000 35175.7185 -52910.0066 308.1878 -88085.7251 -52723.9631 309.4028 -12461.2655 -97.5266 455085.3016 32.8945 26.3813 SMD 317300 -10.9675 -13.0951 5.21028 0 0 -208.804 PRESSURE: 317300 -11331.8 258.388 349.11 258.388 -11684.8 39.8001 340.447 39.5689 -13064.6 GPRESSURE: 317300 951.389 3.79734 329.932 84.9257 727.989 -123.901 300.077 -112.135 -565.004 PRESSAVG: 317300 544.574 2.23379 216.212 2.23379 491.166 -58.0185 207.298 -64.5224 -1031.6 GPRESSAVG: 317300 539.269 4.00351 230.013 -8.99769 487.221 -65.6783 203.279 -54.8645 -1028.38 ENERGY: 317300 6484.1704 12320.6842 5038.4000 237.6856 -113778.8250 1583.4234 0.6074 0.0000 35118.7965 -52995.0576 307.6891 -88113.8541 -52810.6483 309.2236 -12027.0677 371.4579 454989.8311 1.3810 -0.6296 SMD 317400 -10.9199 -13.0102 5.18401 0 0 -207.048 PRESSURE: 317400 -11762.6 135.636 -184.012 135.636 -11807.5 34.1075 -187.22 40.6117 -13316.2 GPRESSURE: 317400 656 183.78 -277.814 111.29 240.513 -53.0889 -63.413 40.7889 -904.668 PRESSAVG: 317400 578.602 36.4405 168.961 36.4405 592.218 -7.24969 162.594 -3.88785 -1192.13 GPRESSAVG: 317400 589.102 36.2957 165.857 45.9887 583.85 -3.88428 168.243 -7.46873 -1193.28 ENERGY: 317400 6444.6103 12178.7378 5033.4788 241.9645 -113486.2010 1299.5500 0.4501 0.0000 35296.6172 -52990.7923 309.2470 -88287.4095 -52796.9929 309.5618 -12295.4232 -2.7181 455744.4557 -7.1046 -6.7772 SMD 317500 -10.8614 -12.7134 5.39331 0 0 -221.66 PRESSURE: 317500 -11425.5 209.531 -54.6454 209.531 -11752.8 -108.873 -58.2382 -95.7832 -13550.1 GPRESSURE: 317500 791.179 176.268 -68.9192 65.4531 481.628 -25.2544 -54.1928 -14.0535 -1200.68 PRESSAVG: 317500 616.632 -26.1684 39.23 -26.1684 473.41 -39.2917 35.5238 -28.7784 -1135.5 GPRESSAVG: 317500 614.653 -33.2815 34.9388 -24.172 481.359 -36.0547 33.386 -26.0749 -1138.53 ENERGY: 317500 6395.6900 12254.4411 5057.0456 254.3149 -113724.7605 1433.9411 0.9409 0.0000 35227.7778 -53100.6092 308.6439 -88328.3870 -52909.2180 309.1217 -12242.7910 24.0417 455668.9419 -15.1509 -14.1709 SMD 317600 -10.9072 -13.4123 4.74744 0 0 -176.855 PRESSURE: 317600 -11133.2 187.678 -205.641 187.678 -11544.7 -147.718 -216.501 -136.299 -13141.9 GPRESSURE: 317600 546.31 186.088 73.3015 215.535 586.336 -203.766 -188.693 150.67 -1214.77 PRESSAVG: 317600 632.646 15.808 7.82209 15.808 551.543 -75.4355 -1.27112 -64.9324 -1148.52 GPRESSAVG: 317600 627.319 27.3162 10.3064 17.2388 553.488 -73.0052 -5.21463 -68.5877 -1146.36 ENERGY: 317600 6380.3616 12159.9594 5112.1239 260.4638 -113338.9357 1168.6190 1.0975 0.0000 35194.8155 -53061.4950 308.3551 -88256.3106 -52876.4728 309.0767 -11939.9586 -27.3741 455151.1514 11.8891 11.4814 SMD 317700 -11.276 -14.0738 4.82018 0 0 -181.978 PRESSURE: 317700 -12328.7 -130.498 18.4227 -130.498 -11915.7 161.895 3.87407 163.732 -13649.5 GPRESSURE: 317700 -287.535 -257.52 403.648 -250.005 -8.02031 305.334 83.6356 249.638 -1798.69 PRESSAVG: 317700 502.136 77.7992 71.4027 77.7992 518.546 -28.3313 59.2736 -23.2917 -915.17 GPRESSAVG: 317700 509.384 66.9243 73.6132 80.973 526.539 -27.41 59.2101 -21.4095 -920.744 ENERGY: 317700 6414.5768 12176.8135 5055.0795 246.9749 -113230.0233 881.8535 1.1290 0.0000 35388.5617 -53065.0344 310.0526 -88453.5960 -52871.6163 309.1692 -12631.3227 -698.0826 455509.6745 35.1706 38.3932 SMD 317800 -11.4444 -14.5724 4.63691 0 0 -169.314 PRESSURE: 317800 -11483 -131.304 50.0007 -131.304 -11044.2 35.7356 33.8671 38.3958 -12447.9 GPRESSURE: 317800 831.635 -145.784 151.929 27.6872 724.339 63.8324 -165.662 106.539 -428.111 PRESSAVG: 317800 513.521 43.8559 119.186 43.8559 461.017 -7.70658 103.879 -3.15704 -1013.03 GPRESSAVG: 317800 513.541 44.436 112.063 35.4847 455.928 -15.6368 107.921 0.0590146 -1002.53 ENERGY: 317800 6518.4545 12144.0152 5070.4670 258.9570 -113461.9667 1453.9855 2.1521 0.0000 35037.9094 -52976.0260 306.9804 -88013.9354 -52794.0582 309.3903 -11658.3536 375.9544 455373.0072 -12.8316 -11.0208 SMD 317900 -11.623 -14.8663 5.03578 0 0 -197.097 PRESSURE: 317900 -12090.4 58.9068 15.5299 58.9068 -11840.6 238.648 7.78639 248.309 -13498.1 GPRESSURE: 317900 231.629 198.136 20.8935 57.9519 360.996 115.57 -175.432 53.124 -1318.51 PRESSAVG: 317900 638.919 36.4215 9.58846 36.4215 523.109 5.79577 -1.34319 14.4147 -1110.46 GPRESSAVG: 317900 637.244 37.7285 13.0595 39.99 533.522 8.34555 -18.9861 13.1839 -1112.54 ENERGY: 317900 6316.2945 12266.7361 5022.8563 234.7664 -113198.4184 1124.9981 1.6937 0.0000 35314.6271 -52916.4463 309.4048 -88231.0734 -52724.8690 309.2295 -12476.3805 -241.9623 456020.1971 17.1884 19.4082 SMD 318000 -11.3452 -14.5586 5.17054 0 0 -206.529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 318000 -11667.9 48.5715 -105.897 48.5715 -11378.4 -49.5078 -111.216 -38.4506 -13728.6 GPRESSURE: 318000 909.654 86.3418 17.0013 99.5097 595.044 -87.4962 -112.077 -138.394 -1401.13 PRESSAVG: 318000 663.693 16.5521 -5.23175 16.5521 410.144 46.6416 -8.00864 56.5919 -1071.97 GPRESSAVG: 318000 662.855 8.61822 -5.30445 15.1781 394.522 41.621 9.0788 49.9863 -1070.12 TIMING: 318000 CPU: 7377.65, 0.0230694/step Wall: 7377.65, 0.0230694/step, 36.4112 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 318000 6402.8901 12265.2908 5113.6023 250.9291 -113620.4204 1331.5022 0.8988 0.0000 35239.4083 -53015.8987 308.7458 -88255.3070 -52836.8820 309.7803 -12258.2987 34.5212 454967.9629 0.6208 -4.2491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 318000 WRITING COORDINATES TO DCD FILE AT STEP 318000 WRITING COORDINATES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART VELOCITIES SMD 318100 -11.6181 -13.8694 5.28782 0 0 -214.747 PRESSURE: 318100 -12087.9 -283.306 130.17 -283.306 -11674 146.586 120.586 156.948 -13149.5 GPRESSURE: 318100 387.645 -325.456 142.291 -121.468 624.212 -22.1511 58.7958 -86.0136 -1077.96 PRESSAVG: 318100 634.785 -7.87748 89.5183 -7.87748 408.466 -38.6234 81.7682 -27.5834 -1052.66 GPRESSAVG: 318100 629.92 -0.0575841 79.3446 -3.79779 409.551 -43.1234 68.4209 -18.4226 -1058.46 ENERGY: 318100 6426.8291 12185.2615 5058.6633 243.3438 -113419.5470 1262.4207 0.9147 0.0000 35239.3047 -53002.8094 308.7449 -88242.1140 -52815.3965 309.7277 -12303.8077 -22.0330 455236.6104 -3.1379 -6.3307 SMD 318200 -11.6541 -13.1739 4.9892 0 0 -194.069 PRESSURE: 318200 -11550.6 314.44 470.513 314.44 -11774.4 -76.9716 462.113 -71.1694 -12912.7 GPRESSURE: 318200 867.173 184.345 258.468 287.633 382.772 -81.5839 283.125 -174.868 -936.95 PRESSAVG: 318200 520.274 -21.171 104.497 -21.171 480.344 15.3417 95.4857 26.7616 -1008.98 GPRESSAVG: 318200 519.903 -25.4113 109.354 -30.5403 486.07 23.7323 104.609 26.6715 -1005.47 ENERGY: 318200 6397.5251 12258.2492 5006.1238 249.2590 -113711.4859 1486.4584 1.1374 0.0000 35260.7674 -53051.9656 308.9329 -88312.7330 -52863.7600 309.3993 -12079.2397 104.3316 454761.8488 -2.7862 0.1684 SMD 318300 -10.8302 -12.907 4.60031 0 0 -167.118 PRESSURE: 318300 -11626.3 479.399 245.254 479.399 -11590.8 -78.8072 239.567 -77.8833 -13085.9 GPRESSURE: 318300 812.387 107.42 -36.0548 246.662 799.293 -30.8246 76.4501 -116.167 -877.264 PRESSAVG: 318300 647.603 -8.43365 140.896 -8.43365 375.244 5.33398 134.674 9.45886 -1048.93 GPRESSAVG: 318300 645.512 2.45244 148.259 -8.983 380.957 0.934786 134.579 0.942839 -1046.68 ENERGY: 318300 6442.0971 12091.1022 5022.8916 247.4397 -113226.7986 1160.2679 1.1597 0.0000 35238.1149 -53023.7255 308.7344 -88261.8404 -52836.0697 309.1124 -12100.9811 244.8050 455364.7372 -8.6933 -6.7365 SMD 318400 -10.021 -12.8366 4.45251 0 0 -156.919 PRESSURE: 318400 -12257 201.677 304.643 201.677 -12330.2 94.9689 301.865 101.823 -13950.2 GPRESSURE: 318400 67.5106 60.1075 103.298 44.5709 178.619 -18.8547 221.657 116.646 -1924.28 PRESSAVG: 318400 612.843 59.8136 42.0717 59.8136 502.261 48.0159 37.4827 49.4972 -1077.73 GPRESSAVG: 318400 613.314 51.4569 42.8379 62.2916 495.618 45.685 33.4636 42.924 -1075.55 ENERGY: 318400 6513.5025 12204.1733 4985.9053 268.0253 -112872.5172 820.0900 1.4409 0.0000 35017.2749 -53062.1050 306.7996 -88079.3799 -52878.5778 308.5772 -12845.7880 -559.3823 456282.2208 12.4581 11.1271 SMD 318500 -10.4565 -12.4507 4.48259 0 0 -159.079 PRESSURE: 318500 -11780.4 -4.18156 127.476 -4.18156 -11581.4 24.7092 115.455 38.2607 -13417.1 GPRESSURE: 318500 730.905 68.7848 -128.796 104.996 653.583 -244.717 67.2993 -113.233 -1250.67 PRESSAVG: 318500 604.37 -46.6244 76.7647 -46.6244 488.817 -14.7731 68.0709 -4.34187 -1091.37 GPRESSAVG: 318500 612.221 -47.0855 73.6573 -48.9955 483.737 -8.08098 71.1738 -0.382115 -1089.92 ENERGY: 318500 6405.7532 12319.7756 5045.4215 242.2720 -113560.4590 1107.7708 1.5432 0.0000 35343.4510 -53094.4716 309.6573 -88437.9226 -52913.6684 308.7672 -12259.6409 44.6062 453997.7431 0.6070 2.0133 SMD 318600 -10.3781 -12.9432 4.14177 0 0 -135.468 PRESSURE: 318600 -11366.7 -11.1044 95.8242 -11.1044 -11185.9 87.3725 84.8453 99.7681 -12678.1 GPRESSURE: 318600 1044.93 -114.543 55.1611 -130.972 909.272 -8.11495 382.581 49.8658 -487.611 PRESSAVG: 318600 676.733 -1.8275 100.919 -1.8275 522.375 -35.1789 86.8421 -20.5421 -1207.52 GPRESSAVG: 318600 672.553 -7.32967 96.2047 10.8819 524.177 -41.4471 91.7801 -12.2171 -1210.12 ENERGY: 318600 6334.2132 12301.0252 5012.2419 245.2240 -113189.6565 1142.7005 1.8556 0.0000 35130.6533 -53021.7429 307.7929 -88152.3962 -52845.5516 309.4042 -11743.5955 488.8630 454534.1347 -2.8050 -4.4635 SMD 318700 -10.2391 -13.2747 5.07032 0 0 -200.052 PRESSURE: 318700 -12362.9 -59.8911 311.288 -59.8911 -12430.4 -193.129 298.278 -180.819 -14268.1 GPRESSURE: 318700 114.71 -77.6733 437.822 -85.8512 -121.931 -141.728 445.138 93.9051 -1704.68 PRESSAVG: 318700 712.061 -16.0617 78.8645 -16.0617 419.608 -46.4951 67.7527 -33.3064 -1133.21 GPRESSAVG: 318700 708.145 -9.627 77.2103 -30.428 419.251 -46.845 71.4983 -44.8971 -1139.05 ENERGY: 318700 6484.8609 12360.0800 4957.2180 233.9282 -113297.7431 1022.3937 1.0717 0.0000 35231.3611 -53006.8295 308.6753 -88238.1906 -52820.7950 309.3866 -13020.4312 -570.6326 455180.0574 -0.5125 -3.8839 SMD 318800 -10.3436 -13.0425 5.42573 0 0 -224.815 PRESSURE: 318800 -11582.4 -109.028 -260.018 -109.028 -12249.5 27.6111 -264.598 36.1192 -13796.1 GPRESSURE: 318800 390.658 -88.9113 -1.66828 -116.661 -201.916 -94.5343 82.6656 102.193 -1655.97 PRESSAVG: 318800 810.73 -110.185 184.748 -110.185 470.195 -33.9656 174.318 -22.7508 -1167.88 GPRESSAVG: 318800 801.004 -107.59 179.295 -97.0366 474.799 -35.3043 177.949 -5.33098 -1173.26 ENERGY: 318800 6449.9683 12232.2216 5034.9952 255.7862 -113056.0758 838.5090 1.2664 0.0000 35239.2591 -53004.0699 308.7445 -88243.3290 -52817.9444 309.4771 -12542.6462 -489.0774 455796.5254 37.6830 34.1812 SMD 318900 -10.4303 -12.9683 5.88453 0 0 -256.762 PRESSURE: 318900 -10467.9 -41.4714 -94.6489 -41.4714 -11393.3 -118.511 -107.084 -114.255 -12395 GPRESSURE: 318900 1449.84 -91.0367 74.1794 31.5626 498.682 -81.8912 99.601 -29.941 -552.824 PRESSAVG: 318900 779.903 37.572 127.511 37.572 457.924 -45.5757 123.013 -42.4549 -1370.89 GPRESSAVG: 318900 793.548 43.4177 137.154 33.6032 445.211 -35.2106 113.823 -43.8261 -1364.43 ENERGY: 318900 6369.6116 12266.8123 5048.0547 246.0373 -113266.4744 1113.4130 2.2171 0.0000 35105.7533 -53114.5751 307.5748 -88220.3284 -52929.3258 309.3997 -11418.7497 465.2318 454567.0713 -44.3559 -41.8907 SMD 319000 -10.6883 -13.0048 4.98218 0 0 -194.137 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 319000 -10807.6 -237.351 -68.7416 -237.351 -12007.9 -200.881 -73.2071 -196.149 -12808.8 GPRESSURE: 319000 926.647 -101.096 36.5769 42.8581 237.202 -95.0879 46.7264 63.783 -619.992 PRESSAVG: 319000 761.643 -72.1277 161.353 -72.1277 295.389 -4.56374 151.936 -0.373842 -1033.23 GPRESSAVG: 319000 762.569 -76.15 161.907 -61.2766 298.244 -16.7287 145.007 -14.5818 -1030.2 TIMING: 319000 CPU: 7400.74, 0.0230862/step Wall: 7400.74, 0.0230862/step, 36.4313 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 319000 6472.1307 12063.2171 5039.7165 243.4996 -113225.8942 929.8533 0.7114 0.0000 35361.3293 -53115.4364 309.8140 -88476.7657 -52929.3166 309.3590 -11874.7653 181.2857 453943.9798 7.9330 10.2058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 319000 WRITING COORDINATES TO DCD FILE AT STEP 319000 WRITING COORDINATES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART VELOCITIES SMD 319100 -10.7085 -13.844 4.88589 0 0 -187.516 PRESSURE: 319100 -11175.3 -177.933 407.969 -177.933 -11937.6 -354.169 396.778 -338.292 -13320.3 GPRESSURE: 319100 647.287 -251.758 150.969 -250.883 128.6 -56.1498 346.508 5.92875 -1145.57 PRESSAVG: 319100 723.911 -66.3879 44.2345 -66.3879 378.309 -70.7354 35.558 -57.3907 -1062.7 GPRESSAVG: 319100 718.889 -68.9 43.0949 -87.3123 388.406 -69.7488 34.1577 -51.7734 -1062.65 ENERGY: 319100 6332.6614 12137.5496 5061.7803 247.0949 -112861.3682 548.2727 1.3452 0.0000 35345.2978 -53187.3663 309.6735 -88532.6641 -52994.4686 309.1508 -12144.4013 -123.2287 455067.7222 13.1738 14.8800 SMD 319200 -11.2916 -14.3794 4.99413 0 0 -195.106 PRESSURE: 319200 -11363.4 86.1929 -175.519 86.1929 -11337 -673.471 -190.48 -654.559 -13013.1 GPRESSURE: 319200 858.616 2.42184 -82.44 103.784 646.353 -349.736 -71.3783 -306.931 -1160.63 PRESSAVG: 319200 736.093 -30.6273 55.4453 -30.6273 340.61 -173.084 44.3612 -157.743 -1052.62 GPRESSAVG: 319200 746.047 -24.3635 51.7785 -23.7808 343.018 -171.927 56.0638 -152.474 -1056.45 ENERGY: 319200 6382.4563 12234.5834 5034.7867 242.1824 -113205.7588 1049.1214 2.3542 0.0000 35170.2931 -53089.9813 308.1402 -88260.2744 -52911.5078 308.9324 -11904.5302 114.7785 453829.8439 8.0267 10.8702 SMD 319300 -11.1105 -14.1596 4.78801 0 0 -180.855 PRESSURE: 319300 -11616.2 151.788 -402.801 151.788 -11378.2 -87.0825 -413.041 -74.9306 -13434.1 GPRESSURE: 319300 685.821 71.6907 -240.323 66.8632 784.631 28.9977 -60.4586 -88.3739 -1231.59 PRESSAVG: 319300 857.163 -100.44 -54.4517 -100.44 368.057 -106.643 -66.7897 -91.2196 -1210.4 GPRESSAVG: 319300 856.411 -102.349 -47.311 -98.7955 370.781 -105.304 -71.0276 -90.3749 -1209.13 ENERGY: 319300 6341.7435 12251.1520 5019.8541 232.8038 -113130.4762 882.1111 1.3194 0.0000 35334.3029 -53067.1893 309.5772 -88401.4921 -52874.9835 309.1363 -12142.8329 79.6202 454118.1756 4.9396 6.0196 SMD 319400 -10.6969 -13.2611 4.93241 0 0 -190.957 PRESSURE: 319400 -12291.2 -34.31 -227.85 -34.31 -11969 -401.845 -231.724 -395.323 -13617.1 GPRESSURE: 319400 324.258 -38.4026 -57.7758 -56.7246 241.523 -302.52 -50.9115 -157.991 -1347.39 PRESSAVG: 319400 777.158 23.6343 49.0608 23.6343 276.87 -138.583 43.4551 -131.424 -1060.92 GPRESSAVG: 319400 769.826 21.8741 42.7103 18.6158 275.851 -131.729 49.9019 -138.218 -1054.4 ENERGY: 319400 6371.0107 12307.4567 5016.4397 248.3608 -113552.8724 1083.5842 0.8006 0.0000 35450.9269 -53074.2929 310.5990 -88525.2198 -52887.0966 309.9739 -12625.7541 -260.5359 453798.4254 -2.2963 -2.9083 SMD 319500 -10.2063 -12.8347 4.69605 0 0 -174.604 PRESSURE: 319500 -11405.7 -69.303 45.3031 -69.303 -12716.4 -796.647 41.1405 -793.438 -13224.6 GPRESSURE: 319500 885.929 -76.9827 82.6929 -12.6828 -124.55 -450.152 89.9058 -456.47 -1122.6 PRESSAVG: 319500 790.687 77.1238 93.4178 77.1238 343.431 -226.556 90.8314 -219.882 -1123.94 GPRESSAVG: 319500 797.747 75.3096 99.2043 73.1728 341.472 -234.068 85.7713 -216.609 -1142.12 ENERGY: 319500 6471.0122 12169.4674 5049.9056 233.0438 -113350.6646 1181.5304 1.3249 0.0000 35125.1599 -53119.2205 307.7448 -88244.3804 -52930.7405 309.5773 -12448.9163 -120.4060 454097.6170 3.3933 -0.9687 SMD 319600 -9.89261 -13.0532 4.77957 0 0 -180.477 PRESSURE: 319600 -11648.5 -57.4733 115.239 -57.4733 -12671.2 -135.216 103.186 -136.877 -13092.5 GPRESSURE: 319600 866.474 -68.4443 37.9851 103.881 532.751 -175.286 -61.5056 -68.808 -588.767 PRESSAVG: 319600 832.641 10.5267 20.9444 10.5267 332.135 -215.817 12.8202 -214.415 -1090.01 GPRESSAVG: 319600 824.473 11.1939 20.5579 15.9583 333.6 -204.659 10.6254 -215.224 -1082.49 ENERGY: 319600 6519.2155 12360.4713 5072.6737 234.2252 -113673.1717 1289.4567 1.3595 0.0000 35226.7574 -52969.0123 308.6349 -88195.7697 -52792.4651 309.3716 -12470.7431 270.1527 453136.3139 24.9219 25.1938 SMD 319700 -9.83142 -12.8903 4.58558 0 0 -167.068 PRESSURE: 319700 -11926.1 89.0374 -61.3855 89.0374 -11740 -228.463 -77.1572 -230.945 -13061.8 GPRESSURE: 319700 447.048 42.3674 -152.3 56.5744 632.648 29.3866 -132.684 -210.834 -1051.17 PRESSAVG: 319700 758.989 34.8758 -22.637 34.8758 352.167 -27.1448 -36.7696 -27.5626 -1121.7 GPRESSAVG: 319700 755.601 30.1219 -37.4474 37.2005 349.497 -32.1627 -22.4323 -29.8071 -1119.3 ENERGY: 319700 6376.4272 12335.8892 5078.9633 231.6537 -113438.1738 1256.9623 2.2291 0.0000 35260.5577 -52895.4915 308.9311 -88156.0491 -52708.6385 310.2440 -12242.6280 9.5092 455000.6048 -3.5146 -4.7341 SMD 319800 -9.53638 -12.5032 4.40489 0 0 -154.583 PRESSURE: 319800 -10482.2 9.4981 -106.244 9.4981 -11730.3 -318.865 -115.448 -308.944 -12944.8 GPRESSURE: 319800 1137.71 38.2368 45.7912 -159.363 439.083 -48.3533 -121.146 20.8387 -994.247 PRESSAVG: 319800 723.02 -123.548 90.1445 -123.548 359.729 -170.479 76.5186 -167.695 -1171.92 GPRESSAVG: 319800 724.17 -124.948 109.528 -116.595 353.573 -172.056 65.0297 -154.089 -1174.8 ENERGY: 319800 6377.7779 12309.0174 5003.9033 254.5353 -113384.1421 1230.2180 3.0877 0.0000 35301.2846 -52904.3179 309.2879 -88205.6024 -52722.8656 310.0910 -11719.0810 194.1816 454531.1543 -29.7252 -32.3515 SMD 319900 -9.97214 -12.2408 4.61548 0 0 -169.284 PRESSURE: 319900 -11447.5 -279.355 404.376 -279.355 -11982.4 -306.028 396.725 -295.352 -12816.5 GPRESSURE: 319900 755.515 -190.882 403.081 -310.361 646.571 -145.601 342.4 9.99016 -622.372 PRESSAVG: 319900 712.537 -73.1546 74.5044 -73.1546 447.336 -119.199 65.1978 -108.39 -1124.78 GPRESSAVG: 319900 713.772 -65.1753 75.7565 -78.5716 453.089 -119.377 63.1719 -114.767 -1120.34 ENERGY: 319900 6386.9189 12337.2839 5087.6454 248.4882 -113572.0639 1246.6959 1.7657 0.0000 35250.1446 -53013.1213 308.8398 -88263.2659 -52823.5248 309.5097 -12082.1278 259.9046 454807.5913 11.6963 15.5078 SMDTITLE: TS CURRENT_POSITION FORCE SMD 320000 -10.5272 -12.1389 4.72145 0 0 -176.716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 320000 -11615.3 -125.176 -24.3773 -125.176 -12129.1 -309.635 -30.9675 -298.391 -13749.3 GPRESSURE: 320000 564.05 -103.022 98.7379 17.8682 189.043 -25.2855 147.427 -123.962 -1484.33 PRESSAVG: 320000 638.214 -162.75 93.6462 -162.75 433.192 18.4321 85.9354 30.58 -1096.14 GPRESSAVG: 320000 642.673 -156.843 92.5625 -172.66 441.186 18.4718 85.5839 28.4424 -1102.54 TIMING: 320000 CPU: 7424, 0.023269/step Wall: 7424, 0.023269/step, 36.7134 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 6370.3725 12260.7597 5060.0500 242.1241 -113225.2208 1022.0646 3.4029 0.0000 35293.8798 -52972.5671 309.2230 -88266.4469 -52781.4629 309.1436 -12497.8831 -243.7459 455523.5407 -8.2462 -6.2257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES SMD 320100 -10.3177 -12.5529 4.23397 0 0 -142.916 PRESSURE: 320100 -11617.9 -166.918 -161.569 -166.918 -12040.2 124.868 -183.012 132.594 -13712 GPRESSURE: 320100 457.689 70.2525 -132.334 22.4082 237.998 -95.6645 88.0305 12.8129 -1455.69 PRESSAVG: 320100 693.77 -149.194 80.9041 -149.194 452.916 -36.4348 69.2575 -26.7918 -1131.52 GPRESSAVG: 320100 694.08 -150.034 73.2826 -141.934 440.984 -38.7267 72.0984 -24.1966 -1124.62 ENERGY: 320100 6496.0997 12216.9655 5105.7908 254.6577 -113418.2910 1188.7961 3.7353 0.0000 35185.9080 -52966.3379 308.2770 -88152.2459 -52772.4148 309.4851 -12456.7303 -253.3355 454888.9537 5.0562 3.4811 SMD 320200 -9.70471 -13.1145 4.18828 0 0 -139.811 PRESSURE: 320200 -11619.5 -371.639 -44.1822 -371.639 -11281.4 -128.59 -58.1235 -120.328 -13869.2 GPRESSURE: 320200 683.805 -183.175 33.8968 -314.684 973.291 1.60562 37.2735 -68.7208 -1425.64 PRESSAVG: 320200 579.802 -169.335 -37.5833 -169.335 510.553 32.7718 -57.1864 39.1299 -1093.23 GPRESSAVG: 320200 580.127 -170.277 -38.9734 -165.556 513.574 31.8803 -55.4472 32.1629 -1092.43 ENERGY: 320200 6330.0468 12336.7061 5098.3045 239.4137 -113395.9774 1159.3401 1.5036 0.0000 35380.6154 -52850.0472 309.9829 -88230.6626 -52663.6510 309.2670 -12256.7077 77.1528 455665.6214 -0.9571 0.4221 LDB: ============= START OF LOAD BALANCING ============== 7473.06 LDB: ============== END OF LOAD BALANCING =============== 7473.06 SMD 320300 -9.77104 -13.3099 4.82933 0 0 -184.42 PRESSURE: 320300 -11674.1 22.3922 360.531 22.3922 -11530.2 57.1439 349.752 75.1502 -13563.5 GPRESSURE: 320300 441.213 188.706 419.951 40.1411 650.401 140.406 281.943 -2.0208 -1471.98 PRESSAVG: 320300 557.698 -134.969 61.0629 -134.969 584.099 -75.288 48.3944 -59.7758 -1193.93 GPRESSAVG: 320300 558.841 -142.192 64.1332 -134.754 581.632 -68.8263 45.3655 -52.5774 -1202.64 ENERGY: 320300 6372.0773 12175.2622 5043.8870 247.6406 -113249.9133 1147.8110 1.2145 0.0000 35363.5864 -52898.4342 309.8338 -88262.0206 -52712.1812 310.3228 -12255.9417 -126.7895 455552.2086 -17.3762 -20.7224 LDB: ============= START OF LOAD BALANCING ============== 7475.37 LDB: TIME 7475.38 LOAD: AVG 1.5294 MAX 1.56331 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24913 LDB: TIME 7475.38 LOAD: AVG 1.5294 MAX 1.56331 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24913 LDB: ============== END OF LOAD BALANCING =============== 7475.38 SMD 320400 -10.599 -13.2975 4.51612 0 0 -162.728 PRESSURE: 320400 -11562.9 -161.774 177.69 -161.774 -11952.5 34.3541 154.847 48.7948 -12900.4 GPRESSURE: 320400 623.461 -32.2388 148.235 27.561 492.371 -75.5054 170.892 -93.7389 -902.251 PRESSAVG: 320400 558.795 -51.7735 110.949 -51.7735 601.353 71.1721 95.594 89.0731 -1071.69 GPRESSAVG: 320400 550.212 -47.5676 109.847 -59.6368 612.332 67.4092 92.6606 90.4499 -1072.84 ENERGY: 320400 6443.9695 12321.1973 5093.9088 254.8990 -113667.9310 1368.7541 2.5212 0.0000 35291.2545 -52891.4266 309.2000 -88182.6812 -52698.2255 310.0502 -12138.5831 71.1936 453670.5366 29.4871 29.9015 SMD 320500 -10.9264 -13.7884 4.34839 0 0 -151.144 PRESSURE: 320500 -11573.5 1.7641 606.105 1.7641 -12136.8 228.037 592.366 235.182 -12540.6 GPRESSURE: 320500 843.538 -93.2131 141.296 -200.566 387.009 -1.81074 234.844 -31.0016 -533.404 PRESSAVG: 320500 498.975 -94.0546 66.974 -94.0546 475.908 -7.49853 50.9644 3.44608 -1091.89 GPRESSAVG: 320500 507.068 -93.2809 58.6089 -89.3585 474.405 -8.75465 56.7255 -6.0578 -1084.17 ENERGY: 320500 6474.4923 12261.5215 5087.2031 242.5102 -113491.0632 1300.8923 1.5205 0.0000 35229.6855 -52893.2380 308.6606 -88122.9235 -52717.9504 310.0572 -12083.6389 232.3809 453527.1630 -39.0013 -34.2330 SMD 320600 -11.021 -13.9958 5.18358 0 0 -209.242 PRESSURE: 320600 -11162.5 -352.73 23.9898 -352.73 -11626.6 31.1215 7.54804 34.0802 -13562 GPRESSURE: 320600 1031.01 -429.009 -142.498 -523.726 626.347 -35.7439 -175.146 -4.30264 -1207.18 PRESSAVG: 320600 766.162 -136.894 178.996 -136.894 416.164 -63.4469 161.69 -58.635 -1134.46 GPRESSAVG: 320600 755.392 -135.719 187.706 -140.955 410.249 -64.7502 157.296 -49.2627 -1131.23 ENERGY: 320600 6407.3601 12172.0759 5002.8118 243.5767 -113653.2946 1382.5850 1.8816 0.0000 35512.4503 -52930.5532 311.1380 -88443.0035 -52736.3107 309.8775 -12117.0368 150.0591 453612.4114 15.9552 11.4720 SMD 320700 -10.723 -13.111 4.85551 0 0 -186.517 PRESSURE: 320700 -11858.7 365.735 83.9689 365.735 -11928.4 -99.3881 65.4587 -95.3692 -13051.7 GPRESSURE: 320700 433.492 164.228 185.552 181.976 234.832 -185.048 296.201 -205.723 -763.839 PRESSAVG: 320700 743.098 -170.231 120.135 -170.231 417.417 -104.988 102.083 -103.503 -1197.69 GPRESSAVG: 320700 749.145 -171.584 125.219 -166.938 415.605 -101.699 109.979 -103.58 -1195 ENERGY: 320700 6332.5438 12293.4308 5080.8099 262.5087 -113234.0785 1057.9462 2.8114 0.0000 35288.0900 -52915.9378 309.1723 -88204.0278 -52726.1204 309.5511 -12279.6115 -31.8383 453842.2172 -12.3903 -10.0821 SMD 320800 -10.6761 -12.4571 4.85065 0 0 -186.249 PRESSURE: 320800 -11737.2 291.102 -31.6094 291.102 -11447.8 -214.359 -59.5643 -216.462 -13605.2 GPRESSURE: 320800 571.454 103.031 -17.8485 16.9134 529.364 -240.642 -88.3046 -197.879 -1108.18 PRESSAVG: 320800 669.734 -117.863 172.292 -117.863 465.961 -18.7488 148.916 -17.6444 -1156.77 GPRESSAVG: 320800 671.392 -119.594 156.977 -119.07 472.011 -20.0531 143.539 -21.8773 -1163.73 ENERGY: 320800 6366.9060 12250.1895 5054.0790 237.5643 -113086.4427 1046.8266 5.7509 0.0000 35122.3352 -53002.7913 307.7201 -88125.1265 -52818.9854 309.6483 -12263.3891 -2.4534 454210.4544 -7.0264 -6.7756 SMD 320900 -11.0644 -13.1291 4.6935 0 0 -175.4 PRESSURE: 320900 -11353.6 -324.967 28.3608 -324.967 -11549.4 -197.687 6.77135 -195.222 -14302 GPRESSURE: 320900 769.228 -354.1 172.844 -299.109 373.917 -346.107 13.3786 -229.045 -1727.59 PRESSAVG: 320900 653.139 -156.156 134.976 -156.156 515.991 59.7359 109.195 62.0092 -1283.76 GPRESSAVG: 320900 654.95 -155.136 146.162 -155.698 505.698 64.8786 101.856 61.3332 -1283.99 ENERGY: 320900 6449.0816 12274.6204 5060.6132 250.5011 -113351.3385 1176.1154 4.3529 0.0000 35214.8592 -52921.1948 308.5307 -88136.0540 -52737.8945 309.4923 -12401.6846 -194.8163 454034.3766 -38.2102 -41.1147 SMD 321000 -11.0633 -13.6334 4.78603 0 0 -181.898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 321000 -11164.8 -313.936 317.271 -313.936 -11588.3 -127.838 296.547 -124.711 -12885.8 GPRESSURE: 321000 844.073 -141.234 152.828 -187.756 881.822 -88.5762 145.588 -248.504 -730.777 PRESSAVG: 321000 779.746 -245.946 77.4069 -245.946 570.085 -41.3015 55.2792 -38.1632 -1323.53 GPRESSAVG: 321000 782.637 -238.063 75.9939 -244.388 577.602 -56.0823 61.8462 -26.0887 -1317.75 TIMING: 321000 CPU: 7447.15, 0.023145/step Wall: 7447.15, 0.023145/step, 36.5113 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 321000 6329.9719 12236.5542 5056.0677 241.0826 -113180.7693 1119.5995 3.4785 0.0000 35314.9843 -52879.0307 309.4079 -88194.0149 -52695.3484 310.0669 -11879.6329 331.7061 454024.6717 8.7679 14.1620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 321000 WRITING COORDINATES TO DCD FILE AT STEP 321000 WRITING COORDINATES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART VELOCITIES SMD 321100 -10.9531 -13.779 4.72626 0 0 -177.815 PRESSURE: 321100 -12368.4 -350.637 -157.85 -350.637 -12095 251.209 -177.038 247.759 -14062.8 GPRESSURE: 321100 -101.996 -43.8592 -102.977 -98.7832 401.072 54.2966 -217.854 -190.307 -1767.88 PRESSAVG: 321100 670.034 -119.907 81.1387 -119.907 612.293 -4.97522 59.6753 -5.58947 -1283.07 GPRESSAVG: 321100 667.312 -129.574 79.02 -118.945 607.284 17.29 60.1938 -10.2833 -1277.44 ENERGY: 321100 6442.2727 12233.9652 5039.7175 255.4187 -113507.2606 1094.7345 2.3471 0.0000 35439.7971 -52999.0078 310.5015 -88438.8049 -52811.7628 310.5517 -12842.0519 -489.6025 453708.7407 -0.2487 -0.9492 SMD 321200 -10.8469 -13.7596 4.5991 0 0 -169.049 PRESSURE: 321200 -12001.4 -403.483 -51.5878 -403.483 -12328.5 115.158 -65.2288 120.279 -14226.9 GPRESSURE: 321200 480.079 -60.3838 -65.9487 -109.869 83.9075 -106.826 72.956 -77.3013 -1605.42 PRESSAVG: 321200 752.483 -55.9086 38.3221 -55.9086 475.165 -64.063 21.6447 -61.1046 -1212.19 GPRESSAVG: 321200 753.632 -52.7587 38.6428 -52.7267 477.318 -74.1258 35.9148 -70.9488 -1220.98 ENERGY: 321200 6508.6800 12276.9675 5030.2866 238.4544 -113390.5940 966.0019 1.3311 0.0000 35481.7424 -52887.1301 310.8690 -88368.8725 -52708.1720 311.1163 -12852.2703 -347.1442 454435.9680 5.1515 3.3223 SMD 321300 -10.9328 -13.0458 4.46744 0 0 -159.972 PRESSURE: 321300 -11661.2 -349.376 -128.621 -349.376 -12082.1 198.83 -137.68 204.979 -13650.5 GPRESSURE: 321300 667.277 -238.841 -111.946 -363.803 349.139 121.404 -62.947 -8.85921 -1267.09 PRESSAVG: 321300 735.094 -189.92 87.3888 -189.92 518.347 19.1456 77.986 23.3133 -1219.87 GPRESSAVG: 321300 731.444 -193.716 89.9058 -205.683 516.054 15.1552 66.2333 26.5938 -1212.98 ENERGY: 321300 6412.3097 12284.5658 5006.2617 246.5817 -113319.8927 1008.6385 1.0500 0.0000 35491.4164 -52869.0689 310.9537 -88360.4854 -52685.4509 310.7314 -12464.6152 -83.5578 455361.2882 11.1913 11.5054 SMD 321400 -10.957 -13.5019 4.88157 0 0 -188.814 PRESSURE: 321400 -10911.2 -165.364 22.9863 -165.364 -12015.9 -311.384 8.27301 -306.465 -12773.9 GPRESSURE: 321400 1209.82 192.785 204.787 -52.7257 376.064 -325.873 123.917 -241.803 -678.165 PRESSAVG: 321400 680.36 -163.924 71.1548 -163.924 485.047 -27.6415 59.1573 -22.3117 -1197.34 GPRESSAVG: 321400 677.948 -152.335 80.7838 -158.409 485.715 -21.2538 58.7894 -20.1527 -1201.91 ENERGY: 321400 6378.7254 12214.1464 5082.6889 249.1943 -113327.6180 1192.7547 1.6472 0.0000 35346.0694 -52862.3917 309.6803 -88208.4611 -52678.1486 310.2753 -11900.3416 302.5727 454323.5777 -10.6449 -12.7478 SMD 321500 -10.6732 -13.8291 4.68095 0 0 -174.945 PRESSURE: 321500 -12243 -61.4679 300.687 -61.4679 -11737.3 101.58 281.246 109.09 -13504.2 GPRESSURE: 321500 229.604 94.0404 323.48 21.2811 470.733 -121.928 333.702 25.0475 -1237.24 PRESSAVG: 321500 630.887 -48.851 104.302 -48.851 479.653 67.8811 85.3092 74.5148 -1084.55 GPRESSAVG: 321500 636.424 -49.2751 87.5758 -50.4677 475.096 71.0632 84.7886 70.7421 -1085.59 ENERGY: 321500 6421.3326 12084.7755 5043.4280 244.7050 -113312.8830 1118.1142 1.5985 0.0000 35489.7724 -52909.1567 310.9393 -88398.9291 -52720.2590 309.7777 -12494.8349 -178.9676 455360.8950 8.6646 8.6436 SMD 321600 -10.886 -13.6836 4.9278 0 0 -192.165 PRESSURE: 321600 -11538.8 19.395 -74.7171 19.395 -11454.1 -20.2516 -92.8096 -11.1801 -12834.7 GPRESSURE: 321600 655.141 -25.7717 0.929601 -36.584 775.75 13.0144 114.859 69.8488 -907.293 PRESSAVG: 321600 565.414 -50.9897 170.721 -50.9897 569.348 69.8454 151.718 78.728 -1092.38 GPRESSAVG: 321600 567.37 -57.1875 181.715 -45.5719 572.67 68.6109 148.315 72.5598 -1099.58 ENERGY: 321600 6374.6984 12254.3632 5081.6851 239.8557 -113007.6142 1033.4256 1.8543 0.0000 35099.7256 -52922.0063 307.5220 -88021.7319 -52735.6864 309.5933 -11942.5258 174.5328 455404.0338 14.1276 13.4866 SMD 321700 -10.6391 -13.2097 5.29797 0 0 -217.954 PRESSURE: 321700 -12425.8 -262.736 424.942 -262.736 -12076 -247.142 406.959 -247.871 -13320.4 GPRESSURE: 321700 137.752 -298.492 340.004 -305.075 91.6214 -113.678 369.382 -274.782 -1407.88 PRESSAVG: 321700 608.006 -60.4593 123.028 -60.4593 418.695 46.1277 103.882 49.8864 -1051.27 GPRESSAVG: 321700 598.629 -69.4184 119.217 -67.9973 424.58 43.1642 114.011 68.3083 -1050.23 ENERGY: 321700 6542.9017 12189.8408 5013.2097 231.8294 -113344.9858 1098.4439 2.2172 0.0000 35327.8926 -52938.6504 309.5210 -88266.5431 -52757.6213 309.6682 -12607.3945 -392.8342 455371.6459 -8.1883 -9.0066 SMD 321800 -10.6048 -12.8833 5.30227 0 0 -218.322 PRESSURE: 321800 -12022 -437.422 271.633 -437.422 -12152.4 -243.673 257.21 -239.269 -13138.6 GPRESSURE: 321800 210.856 -366.296 23.0099 -167.322 388.051 -143.198 137.139 -219.511 -1327.05 PRESSAVG: 321800 602.016 -50.737 130.469 -50.737 437.405 -34.2781 113.577 -33.4074 -985.372 GPRESSAVG: 321800 600.075 -40.7903 122.875 -42.8092 436.457 -34.6105 106.042 -48.0169 -978.416 ENERGY: 321800 6411.2782 12269.3530 5049.8967 264.2343 -113105.8339 993.4627 1.5612 0.0000 35135.0953 -52980.9525 307.8319 -88116.0478 -52796.2337 309.4352 -12437.6892 -242.7129 455771.2970 18.0162 19.3720 SMD 321900 -10.6147 -12.8577 5.14859 0 0 -207.714 PRESSURE: 321900 -11590.1 -354.659 318.502 -354.659 -11859.1 -197.331 300.769 -188.883 -12237.2 GPRESSURE: 321900 440.036 -212.049 210.749 -210.811 450.849 -13.7278 247.951 -10.9305 -481.021 PRESSAVG: 321900 551.604 -170.567 185.307 -170.567 399.116 -61.9272 168.644 -54.3458 -956.551 GPRESSAVG: 321900 556.764 -168.463 197.872 -165.095 402.423 -52.2335 170.605 -54.5957 -956.806 ENERGY: 321900 6273.3119 12351.5294 5063.0923 256.5182 -113447.2417 1315.2794 2.4417 0.0000 35117.4946 -53067.5742 307.6776 -88185.0688 -52880.9008 308.4693 -11895.4274 136.6216 455175.5293 -1.9436 0.7939 SMD 322000 -10.6999 -13.2255 4.82523 0 0 -185.316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 322000 -11954.3 76.9677 56.5908 76.9677 -11800.2 87.1592 42.4398 84.0646 -12601.7 GPRESSURE: 322000 420.209 81.1766 44.7801 4.56327 468.117 127.472 41.1556 115.44 -507.612 PRESSAVG: 322000 542.222 -88.0786 72.2071 -88.0786 449.456 -65.6488 57.2735 -63.8056 -1057.93 GPRESSAVG: 322000 551.204 -81.1657 67.8442 -90.9559 446.698 -74.698 65.2706 -55.4408 -1066.49 TIMING: 322000 CPU: 7470.37, 0.0232234/step Wall: 7470.37, 0.0232234/step, 36.6284 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 322000 6343.4747 12200.0252 5061.4007 237.8031 -113128.4077 1033.4021 1.6174 0.0000 35204.2608 -53046.4236 308.4378 -88250.6844 -52863.2377 308.5743 -12118.7392 126.9047 455141.4267 -22.0852 -22.8615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 322000 WRITING COORDINATES TO DCD FILE AT STEP 322000 WRITING COORDINATES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART VELOCITIES SMD 322100 -10.5577 -13.6731 5.15229 0 0 -208.11 PRESSURE: 322100 -11747.7 -299.339 362.285 -299.339 -11984.3 -35.6269 349.872 -38.6358 -13186.8 GPRESSURE: 322100 659.37 -137.735 264.695 -198.31 186.149 27.2836 253.399 87.6942 -918.97 PRESSAVG: 322100 524.348 -127.412 164.305 -127.412 477.207 -174.536 148.46 -176.853 -986.431 GPRESSAVG: 322100 524.321 -131.993 162.585 -130.255 481.65 -174.519 137.625 -180.404 -979.808 ENERGY: 322100 6403.8953 12256.5342 5056.3951 245.8060 -113345.1886 1170.8872 1.7113 0.0000 35189.5704 -53020.3891 308.3091 -88209.9594 -52833.0356 308.7139 -12306.2370 -24.4835 454974.6261 5.0413 8.7208 SMD 322200 -11.0747 -13.8506 4.83823 0 0 -186.359 PRESSURE: 322200 -11555 -235.683 222.345 -235.683 -11350.2 -221.293 213.99 -216.589 -13050.6 GPRESSURE: 322200 799.263 2.09849 148.415 -175.361 827.703 49.6566 111.729 9.96932 -1116.52 PRESSAVG: 322200 501.34 -221.061 83.9512 -221.061 550.587 -96.2427 72.6408 -98.0581 -1042.45 GPRESSAVG: 322200 488.951 -216.295 81.2756 -211.38 546.242 -102.486 78.5786 -99.4911 -1037.31 ENERGY: 322200 6440.5491 12189.0377 5031.5570 241.8373 -113389.7322 1312.3977 0.6444 0.0000 35182.3612 -52991.3478 308.2460 -88173.7089 -52809.0483 310.0873 -11985.2537 170.1474 454823.6660 3.1597 -0.7060 SMD 322300 -10.8983 -13.5936 4.69559 0 0 -176.518 PRESSURE: 322300 -12481.2 -75.2928 320.128 -75.2928 -11368.5 -379.798 313.445 -365.349 -12997.7 GPRESSURE: 322300 -45.9463 134.588 256.04 -25.3413 650.202 -180.579 242.28 -221.819 -1006.22 PRESSAVG: 322300 457.347 -126.779 235.249 -126.779 644.015 -144.06 227.75 -135.809 -1139.88 GPRESSAVG: 322300 463.566 -135.996 233.02 -120.438 640.369 -138.525 227.367 -131.44 -1144.74 ENERGY: 322300 6429.4887 12200.1398 5092.0899 260.9051 -113169.7100 958.9996 1.2694 0.0000 35281.5309 -52945.2866 309.1148 -88226.8175 -52759.0496 309.6495 -12282.4695 -133.9891 454055.3951 -12.8402 -13.6012 SMD 322400 -10.3486 -13.1885 5.02262 0 0 -199.309 PRESSURE: 322400 -11206.3 -486.334 229.116 -486.334 -11560.8 -12.5169 228.665 -6.75621 -12879.7 GPRESSURE: 322400 1097.87 -395.605 -66.5277 -278.005 768.97 60.1091 153.511 -42.1511 -904.116 PRESSAVG: 322400 515.847 -136.473 112.989 -136.473 616.736 -159.278 108.273 -142.497 -979.363 GPRESSAVG: 322400 515.072 -125.753 121.675 -158.346 623.113 -157.541 105.611 -145.252 -979.24 ENERGY: 322400 6368.8002 12342.7049 5064.9733 256.3187 -113335.0116 1275.8052 0.7904 0.0000 35021.5181 -53004.1008 306.8368 -88025.6189 -52819.9239 309.5177 -11882.2587 320.9091 453708.8366 51.0732 52.9819 SMD 322500 -10.162 -12.89 5.28735 0 0 -217.771 PRESSURE: 322500 -11489.6 -182.716 420.055 -182.716 -10978.2 275.786 414.462 280.051 -12424.2 GPRESSURE: 322500 996.707 -43.2263 256.998 -9.46864 1162.72 174.296 92.9865 195.117 -390.874 PRESSAVG: 322500 493.972 -240.485 126.393 -240.485 653.247 -63.9552 125.976 -56.8097 -1169.51 GPRESSAVG: 322500 495.216 -249.723 121.855 -233.116 655.031 -59.7229 132.974 -60.5667 -1168.1 ENERGY: 322500 6264.4043 12118.6982 5101.4797 275.7409 -113620.1059 1470.2805 0.5999 0.0000 35284.0504 -53104.8520 309.1369 -88388.9024 -52914.1115 309.2782 -11630.6902 589.5190 454357.4318 -7.4285 -5.9519 SMD 322600 -10.2815 -13.1506 5.0754 0 0 -203.115 PRESSURE: 322600 -12469.4 -449.362 180.825 -449.362 -12360.6 129.375 172.718 134.246 -14073.2 GPRESSURE: 322600 -265.38 -262.149 -13.2939 -341.227 -353.708 75.7018 87.4961 100.316 -1913.72 PRESSAVG: 322600 536.478 -241.208 98.7598 -241.208 567.087 3.17489 89.7513 6.29484 -1079.61 GPRESSAVG: 322600 530.429 -243.806 104.98 -235.556 565.126 -0.360034 71.1829 7.49242 -1080.21 ENERGY: 322600 6288.3818 12122.0201 5112.3889 256.8480 -112922.8865 785.9591 0.9771 0.0000 35262.5749 -53093.7366 308.9487 -88356.3114 -52905.4412 308.6640 -12967.7172 -844.2679 455916.5347 7.9844 5.1151 SMD 322700 -10.545 -13.639 4.64551 0 0 -173.316 PRESSURE: 322700 -11273.7 -520.674 276.813 -520.674 -11367.1 260.513 271.404 262.761 -12805.2 GPRESSURE: 322700 874.947 -335.552 24.5625 -226.391 816.468 2.06449 25.8463 240.389 -718.405 PRESSAVG: 322700 546.544 -207.393 59.3078 -207.393 535.752 32.9889 52.8997 34.602 -1058.56 GPRESSAVG: 322700 560.166 -198.929 56.1524 -217.372 531.954 40.4047 57.7743 30.0973 -1058.52 ENERGY: 322700 6396.4930 12110.3264 5019.6396 256.9723 -113342.6458 1296.0211 1.0349 0.0000 35128.7181 -53133.4404 307.7760 -88262.1584 -52953.3947 308.4034 -11815.2969 324.3367 454738.7814 7.9128 11.2005 SMD 322800 -10.5419 -13.199 4.8757 0 0 -189.379 PRESSURE: 322800 -11140.4 -408.869 -107.042 -408.869 -11625.5 -46.527 -120.99 -47.0381 -13182.6 GPRESSURE: 322800 1020.01 -128.518 -170.737 -244.335 572.518 -71.4969 -33.6911 179.552 -1168.04 PRESSAVG: 322800 526.845 -168.841 78.0235 -168.841 568.596 31.6759 69.5477 32.28 -1077.74 GPRESSAVG: 322800 516.834 -171.193 83.9636 -162.033 576.669 25.2355 78.626 37.3623 -1080.02 ENERGY: 322800 6433.2816 12174.4410 5047.9742 240.1073 -113251.4543 1046.6621 1.6899 0.0000 35231.0032 -53076.2950 308.6721 -88307.2982 -52892.6759 307.9740 -11982.8371 141.4938 454829.9250 5.8999 4.4951 SMD 322900 -10.1838 -13.0176 4.7807 0 0 -182.848 PRESSURE: 322900 -12196.5 -179.545 186.742 -179.545 -12366.7 -101.152 172.488 -95.5302 -13957 GPRESSURE: 322900 413.774 -88.4346 184.621 -141.202 82.0278 112.789 121.806 -150.565 -1643.45 PRESSAVG: 322900 721.526 -168.191 108.814 -168.191 436.961 -51.6988 96.0162 -48.1021 -1209.58 GPRESSAVG: 322900 725.256 -175.23 99.386 -169.557 434.148 -49.8326 100.158 -36.7843 -1208.77 ENERGY: 322900 6483.4454 12228.2458 5076.8266 272.0497 -113119.1256 937.5280 1.9828 0.0000 35022.2010 -53096.8463 306.8427 -88119.0473 -52913.1616 308.6435 -12840.0975 -382.5500 456124.8968 -17.0320 -16.4544 SMD 323000 -9.76941 -13.2045 4.23569 0 0 -145.051 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 323000 -11755.5 -0.104033 -341.214 -0.104033 -11359.2 -118.32 -347.087 -103.925 -13196.4 GPRESSURE: 323000 885.32 1.89958 -60.1503 -86.5217 804.029 54.2793 -399.287 -274.18 -891.858 PRESSAVG: 323000 631.619 -78.3424 148.148 -78.3424 502.998 15.7383 136.99 26.6099 -1162.25 GPRESSAVG: 323000 629.325 -80.7867 147.623 -79.5343 496.761 11.1824 134.153 21.5587 -1153.34 TIMING: 323000 CPU: 7493.59, 0.0232122/step Wall: 7493.58, 0.0232122/step, 36.6044 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 323000 6378.3650 12293.8925 5038.1255 248.2656 -113356.0960 1054.7824 1.8279 0.0000 35273.2149 -53067.6221 309.0420 -88340.8370 -52877.0247 308.7035 -12103.6900 265.8300 454777.2028 -9.2115 -9.0848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 323000 WRITING COORDINATES TO DCD FILE AT STEP 323000 WRITING COORDINATES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART VELOCITIES SMD 323100 -9.8593 -13.2014 4.84354 0 0 -187.353 PRESSURE: 323100 -11593.7 -259.286 425.632 -259.286 -11491 -242.511 418.234 -231.036 -13553.2 GPRESSURE: 323100 540.791 -64.2747 202.015 -82.9562 572.221 -124.416 279.553 -204.572 -1366.78 PRESSAVG: 323100 546.566 -39.2619 67.4636 -39.2619 607.302 -103.019 59.5714 -92.156 -1139.43 GPRESSAVG: 323100 539.735 -35.9723 62.9165 -34.7578 609.556 -104.096 56.7541 -85.8249 -1145.41 ENERGY: 323100 6417.9135 12175.6435 5074.6101 230.6562 -113317.7299 1217.8824 3.1533 0.0000 35151.7380 -53046.1328 307.9777 -88197.8709 -52866.9063 308.9083 -12212.6595 -84.5888 454774.0010 4.8143 1.2932 SMD 323200 -10.664 -13.0531 4.93648 0 0 -193.88 PRESSURE: 323200 -11596 25.401 170.167 25.401 -11566.9 -336.315 165.516 -329.521 -13624.7 GPRESSURE: 323200 681.269 189.321 85.2737 176.963 936.542 -364.891 141.462 -220.879 -989.647 PRESSAVG: 323200 641.726 -65.011 138.27 -65.011 562.953 -108.794 132.879 -101.099 -1161.53 GPRESSAVG: 323200 641.993 -60.1484 157.095 -73.607 560.892 -109.451 134.651 -106.727 -1155.89 ENERGY: 323200 6405.0505 12132.3761 5023.1395 240.8952 -113202.5150 1089.7699 1.5239 0.0000 35139.9915 -53169.7686 307.8748 -88309.7600 -52978.6462 308.7979 -12262.5732 209.3879 454414.8558 14.3825 15.6642 SMD 323300 -10.7109 -13.2007 4.87818 0 0 -189.898 PRESSURE: 323300 -11447.2 -323.666 105.458 -323.666 -11780.2 -145.061 104.765 -133.904 -12840.8 GPRESSURE: 323300 814.495 -20.0464 225.156 -279.596 535.64 73.9672 106.811 -92.0314 -816.495 PRESSAVG: 323300 583.757 -93.2485 62.323 -93.2485 496.563 -149.982 59.5009 -140.364 -1069.75 GPRESSAVG: 323300 581.402 -92.3464 56.4557 -96.3526 503.569 -154.286 68.6298 -146.69 -1074.74 ENERGY: 323300 6315.3129 12188.4482 5010.8018 242.8790 -113212.2396 1142.2124 0.5286 0.0000 35219.3720 -53092.6848 308.5702 -88312.0568 -52909.2336 309.0123 -12022.7528 177.8802 454729.6133 3.5237 3.4118 SMD 323400 -10.7813 -13.2795 4.69709 0 0 -177.386 PRESSURE: 323400 -12224.4 -170.892 77.0686 -170.892 -12512.7 4.94211 75.7173 14.7662 -13712.2 GPRESSURE: 323400 155.83 33.6097 196.438 -148.762 -153.167 81.2974 172.677 159.804 -1791 PRESSAVG: 323400 575.44 -79.3177 161.646 -79.3177 553.416 -19.5589 159.36 -10.2043 -1119.96 GPRESSAVG: 323400 583.573 -85.7717 161.898 -77.4383 547.009 -14.1175 158.756 -5.05862 -1122.63 ENERGY: 323400 6413.7248 12139.8757 5050.3462 228.5743 -112980.2259 913.4252 1.0496 0.0000 35133.8744 -53099.3556 307.8212 -88233.2300 -52909.0440 308.8087 -12816.4330 -596.1109 455618.9020 2.9648 2.6506 SMD 323500 -10.6291 -13.0592 4.69021 0 0 -176.977 PRESSURE: 323500 -12165 -165.599 210.398 -165.599 -11942.7 -234.003 210.517 -227.897 -13270.7 GPRESSURE: 323500 629.301 -207.152 215.263 -98.9016 347.693 -197.754 370.894 -231.098 -1227.35 PRESSAVG: 323500 602.423 -158.048 116.516 -158.048 480.622 -50.9687 114.906 -42.8942 -1083.32 GPRESSAVG: 323500 606.322 -149.633 115.509 -154.455 476.609 -51.2881 98.457 -41.3845 -1084.89 ENERGY: 323500 6346.8431 12104.3130 5014.1425 248.6093 -113034.5054 1011.4237 0.6334 0.0000 35219.6802 -53088.8602 308.5729 -88308.5404 -52900.5035 308.6067 -12459.4552 -83.4522 455566.6445 -0.0905 -0.6542 SMD 323600 -10.2903 -12.8523 4.85816 0 0 -188.716 PRESSURE: 323600 -10958 -339.139 -174.683 -339.139 -11077.9 -462.185 -174.077 -458.838 -12901.9 GPRESSURE: 323600 1020.52 -28.1314 95.9594 -244.396 860.207 -374.496 -38.9308 -195.15 -880.294 PRESSAVG: 323600 577.827 -140.974 111.258 -140.974 509.061 -164.725 111.858 -157.853 -1040.18 GPRESSAVG: 323600 571.081 -142.827 115.948 -142.882 518.667 -172.926 116.947 -146.942 -1042.81 ENERGY: 323600 6309.1253 12200.8057 5014.1902 243.8514 -113054.0099 1028.2723 0.7387 0.0000 35120.3929 -53136.6335 307.7030 -88257.0264 -52948.4171 308.7091 -11645.9194 333.4770 456052.1970 15.5699 15.6456 SMD 323700 -10.2411 -12.7601 4.65293 0 0 -174.526 PRESSURE: 323700 -11453.8 -160.417 -86.5972 -160.417 -11005 -568.762 -88.8412 -566.369 -13034.2 GPRESSURE: 323700 738.589 -118.321 164.841 -193.514 967.541 -352.738 110.414 -531.198 -1176.11 PRESSAVG: 323700 572.387 -150.617 48.803 -150.617 532.185 -94.9813 50.9826 -91.9647 -1162.63 GPRESSAVG: 323700 582.351 -149.744 44.6929 -150.092 515.638 -85.1351 48.4144 -115.108 -1163.52 ENERGY: 323700 6385.9525 12150.2626 4985.4141 236.1287 -113255.4781 1225.4507 1.5559 0.0000 35072.3232 -53198.3903 307.2819 -88270.7135 -53015.8615 307.8290 -11830.9818 176.6745 456165.4517 -19.3510 -21.8453 SMD 323800 -10.6857 -12.7101 4.75121 0 0 -181.424 PRESSURE: 323800 -11976.7 443.565 -194.229 443.565 -11934.3 5.33488 -201.195 3.91759 -13001 GPRESSURE: 323800 384.865 214.162 33.5617 183.561 60.0893 -173.051 -59.9011 -116.435 -945.154 PRESSAVG: 323800 507.626 -72.926 45.1349 -72.926 516.745 -92.0654 39.1841 -93.8828 -957.094 GPRESSAVG: 323800 498.501 -84.3749 33.3239 -73.5594 532.566 -97.9575 46.3845 -80.8614 -950.037 ENERGY: 323800 6241.7712 12221.6173 5067.2421 236.5651 -113196.1902 992.8971 1.6636 0.0000 35164.1411 -53270.2928 308.0863 -88434.4339 -53079.4851 308.6257 -12304.0042 -166.7330 456974.6298 22.4260 27.0099 SMD 323900 -11.2465 -12.61 5.04447 0 0 -201.869 PRESSURE: 323900 -11679.8 -529.48 3.62702 -529.48 -11481.1 116.738 -5.59899 118.818 -13036.7 GPRESSURE: 323900 583.451 -154.858 -10.6409 -155.592 627.28 -159.781 28.0467 -111.982 -964.246 PRESSAVG: 323900 577.828 -60.3598 37.8337 -60.3598 513.676 -88.3983 28.3092 -87.8729 -1059.94 GPRESSAVG: 323900 581.55 -52.6302 40.7279 -56.3026 513.703 -79.8801 22.2681 -97.6547 -1060.87 ENERGY: 323900 6483.3618 12254.9846 5058.3930 240.4813 -113703.9822 1264.1251 1.8993 0.0000 35215.8823 -53184.8548 308.5397 -88400.7371 -52996.8459 307.8547 -12065.8616 82.1620 455644.3509 10.5225 11.4598 SMD 324000 -10.6125 -13.0159 4.55106 0 0 -167.657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 324000 -11729.3 -116.116 628.502 -116.116 -11741.9 -396.866 622.41 -394.956 -13131.8 GPRESSURE: 324000 754.228 -143.948 458.654 -162.206 615.376 -129.439 406.238 -225.092 -933.824 PRESSAVG: 324000 553.312 -154.118 89.7322 -154.118 477.807 -136.758 80.2108 -133.391 -1117.84 GPRESSAVG: 324000 550.43 -148.443 79.1112 -152.461 476.256 -135.335 75.2783 -130.167 -1116.99 TIMING: 324000 CPU: 7516.83, 0.0232454/step Wall: 7516.83, 0.0232454/step, 36.6502 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 324000 6396.9612 12179.0814 5060.6431 250.7983 -113283.6040 1168.5393 1.0723 0.0000 35146.3512 -53080.1573 307.9305 -88226.5085 -52888.6960 308.5564 -12200.9699 145.2602 456246.8667 -28.9082 -30.1003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 324000 WRITING COORDINATES TO DCD FILE AT STEP 324000 WRITING COORDINATES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART VELOCITIES SMD 324100 -9.9952 -13.5581 4.69954 0 0 -178.043 PRESSURE: 324100 -12528.6 -92.564 211.75 -92.564 -12055.1 -195.655 209.648 -192.398 -13889.6 GPRESSURE: 324100 -76.619 -158.491 33.9029 -203.916 208.062 7.92029 34.2714 51.2602 -1650.83 PRESSAVG: 324100 534.879 -155.089 78.984 -155.089 562.596 -53.8821 75.1695 -51.2944 -1190.92 GPRESSAVG: 324100 543.934 -165.172 87.3639 -164.111 556.91 -59.7968 74.4794 -35.0633 -1195.96 ENERGY: 324100 6333.4526 12185.8702 5098.2491 246.5331 -112928.1545 908.7270 1.1098 0.0000 34934.2458 -53219.9668 306.0721 -88154.2126 -53037.8886 307.7923 -12824.4356 -506.4635 457089.7518 -31.1495 -31.7050 SMD 324200 -10.3076 -13.2807 4.9501 0 0 -195.521 PRESSURE: 324200 -11359.2 -257.275 142.592 -257.275 -11453.8 -349.517 141.961 -343.467 -13095.9 GPRESSURE: 324200 854.962 -234.195 46.4768 -150.046 658.118 46.5342 -144.378 -176.46 -1076.27 PRESSAVG: 324200 693.222 -105.971 47.421 -105.971 468.547 -176.575 47.9881 -171.949 -1144.88 GPRESSAVG: 324200 677.419 -101.49 50.7337 -103.426 472.883 -179.569 58.5103 -166.526 -1146.33 ENERGY: 324200 6309.7190 12190.0645 5004.5613 254.9322 -113305.4758 1118.2426 0.7974 0.0000 35266.3824 -53160.7764 308.9821 -88427.1587 -52971.5748 308.1426 -11969.6318 145.6018 455837.0839 5.6296 1.3246 LDB: ============= START OF LOAD BALANCING ============== 7565.9 LDB: ============== END OF LOAD BALANCING =============== 7565.91 SMD 324300 -10.9338 -13.1961 4.87029 0 0 -190.045 PRESSURE: 324300 -11458.5 398.753 180.168 398.753 -11293.8 -254.739 182.91 -244.655 -13000.4 GPRESSURE: 324300 960.914 238.533 222.919 206.121 841.042 -155.451 65.251 -103.59 -797.946 PRESSAVG: 324300 590.245 -42.5742 54.9242 -42.5742 486.096 -112.981 55.9529 -102.264 -1121.34 GPRESSAVG: 324300 594.819 -35.7391 58.8805 -36.5517 480.317 -105.609 52.1646 -121.577 -1111.56 ENERGY: 324300 6444.3761 12114.9773 5048.6937 221.8900 -113520.8464 1275.2804 1.4565 0.0000 35301.9234 -53112.2491 309.2935 -88414.1724 -52926.4709 308.8859 -11917.5405 334.6699 455222.9292 -15.0013 -12.1424 LDB: ============= START OF LOAD BALANCING ============== 7568.23 LDB: TIME 7568.23 LOAD: AVG 1.5436 MAX 1.59819 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26208 LDB: TIME 7568.23 LOAD: AVG 1.5436 MAX 1.59819 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26208 LDB: ============== END OF LOAD BALANCING =============== 7568.23 SMD 324400 -11.4241 -12.7761 4.80883 0 0 -185.845 PRESSURE: 324400 -11411.6 361.147 112.547 361.147 -11301.5 -398.493 123.315 -393.369 -12796.1 GPRESSURE: 324400 646.736 276.369 259.318 242.017 417.228 -155.134 166.118 -190.498 -841.322 PRESSAVG: 324400 609.722 -51.2299 91.4239 -51.2299 421.522 -46.4651 99.5203 -38.8518 -1017.33 GPRESSAVG: 324400 610.219 -56.6601 88.0035 -58.3856 423.135 -53.3199 98.6007 -26.0667 -1018.84 ENERGY: 324400 6394.6290 12216.6203 5034.0787 246.2145 -113245.1519 1091.0576 2.4827 0.0000 35142.4561 -53117.6129 307.8963 -88260.0691 -52929.7282 308.6956 -11836.4295 74.2142 456874.6791 4.6369 4.8391 SMD 324500 -11.2577 -12.2174 4.9336 0 0 -194.583 PRESSURE: 324500 -11580 357.244 199.668 357.244 -12293.3 127.842 213.944 137.358 -13279.1 GPRESSURE: 324500 500.691 304.965 152.484 49.2851 -289.838 198.91 264.837 -80.7393 -1383.07 PRESSAVG: 324500 594.536 23.0959 106.725 23.0959 415.469 -76.0473 119.485 -68.9503 -992.64 GPRESSAVG: 324500 596.344 21.9054 107.513 28.9802 416.778 -68.3469 125.841 -84.1512 -988.26 ENERGY: 324500 6393.2681 12131.9118 5060.1161 233.9031 -113089.3712 1071.0362 2.6396 0.0000 35229.9790 -52966.5173 308.6632 -88196.4963 -52780.3136 309.1259 -12384.1458 -390.7390 456155.1659 5.7881 8.2873 SMD 324600 -11.2195 -12.2107 5.01065 0 0 -200.006 PRESSURE: 324600 -10601.1 -180.386 -288.635 -180.386 -11383.3 68.3011 -278.374 80.6112 -12677.3 GPRESSURE: 324600 1388.99 -213.671 -43.7426 -13.5046 1037.91 126.124 -183.061 20.1007 -587.702 PRESSAVG: 324600 612.368 124.519 39.5418 124.519 380.715 -11.2873 53.6584 -1.90336 -1022.77 GPRESSAVG: 324600 608.726 129.909 34.7636 119.139 379.996 -14.607 52.2505 -5.34312 -1031.59 ENERGY: 324600 6335.4317 12226.7811 5067.1219 260.8447 -113386.2608 1277.2401 2.2010 0.0000 35234.4884 -52982.1518 308.7027 -88216.6403 -52795.7095 308.5734 -11553.8840 613.0659 455379.4256 -9.8966 -14.2882 SMD 324700 -10.9686 -12.7585 4.93297 0 0 -194.678 PRESSURE: 324700 -12181.2 64.3785 -250.528 64.3785 -11679.6 -259.098 -240.84 -251.253 -13280.7 GPRESSURE: 324700 299.59 88.4365 -193.753 293.925 523.716 -371.553 -209.638 -278.67 -1014.49 PRESSAVG: 324700 645.674 42.2229 17.6601 42.2229 399.121 -149.974 26.8552 -142.397 -999.21 GPRESSAVG: 324700 653.295 37.4284 14.4412 50.144 400.12 -147.631 26.3383 -143.783 -1001.13 ENERGY: 324700 6454.5367 12172.2176 5097.4923 245.9517 -113128.2907 1188.8192 1.7594 0.0000 35050.9751 -52916.5387 307.0948 -87967.5138 -52732.4201 309.0820 -12380.5049 -63.7279 456686.0422 15.1953 17.4279 SMD 324800 -10.357 -13.1264 4.71605 0 0 -179.676 PRESSURE: 324800 -11853 109.949 -152.517 109.949 -11589.2 13.9321 -141.994 9.29492 -13189.2 GPRESSURE: 324800 497.75 33.6414 -45.3664 -66.0664 772.215 -129.62 9.92805 -254.219 -1011 PRESSAVG: 324800 646.664 23.615 -40.9924 23.615 510.001 -102.278 -29.18 -101.67 -1145.23 GPRESSAVG: 324800 643.107 20.8048 -34.1498 19.2645 506.319 -108.224 -36.7859 -94.2399 -1145.88 ENERGY: 324800 6378.1267 12265.6443 5042.7059 236.9851 -113236.2117 1276.2916 2.2808 0.0000 35158.7483 -52875.4291 308.0391 -88034.1774 -52691.9677 309.0139 -12210.4570 86.3228 456975.0539 3.8116 1.1834 SMD 324900 -10.4559 -12.3029 4.73405 0 0 -180.996 PRESSURE: 324900 -11718 -116.545 158.986 -116.545 -11562.2 -274.706 167.747 -270.426 -13805.2 GPRESSURE: 324900 753.075 -12.9475 239.54 7.11437 539.716 -240.249 -3.33894 -275.754 -1482.81 PRESSAVG: 324900 690.444 44.8992 104.299 44.8992 516.536 -48.7839 115.534 -50.0257 -1198.4 GPRESSAVG: 324900 683.825 47.711 113.409 51.6424 523.565 -47.3672 110.988 -52.0447 -1194.02 ENERGY: 324900 6488.9246 12203.8165 5108.6164 252.2609 -113394.5889 1313.4200 1.3631 0.0000 35236.1988 -52789.9885 308.7177 -88026.1873 -52610.1815 309.4432 -12361.8038 -63.3381 457376.0883 2.8584 4.4555 SMD 325000 -10.2101 -12.5254 4.882 0 0 -191.345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 325000 -11451 -45.3368 -110.219 -45.3368 -10894.5 -194.228 -108.408 -180.879 -12976.6 GPRESSURE: 325000 1011.86 -98.9366 -116.799 91.5747 1026.91 -231.468 -95.4079 -101.406 -828.149 PRESSAVG: 325000 643.67 14.6009 56.5511 14.6009 534.089 -58.2517 61.177 -49.7778 -1154.96 GPRESSAVG: 325000 650.922 -2.08178 42.2425 13.191 521.645 -56.8028 60.5827 -41.1447 -1154.69 TIMING: 325000 CPU: 7540.05, 0.0232191/step Wall: 7540.05, 0.0232191/step, 36.6023 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 325000 6451.9875 12154.1397 5105.4370 255.1086 -113355.0250 1310.2486 1.0399 0.0000 35220.2451 -52856.8187 308.5779 -88077.0637 -52672.7390 309.7343 -11773.9906 403.5424 455832.5420 7.5996 5.9599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 WRITING COORDINATES TO DCD FILE AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES SMD 325100 -10.3057 -13.0497 4.79063 0 0 -185.067 PRESSURE: 325100 -11925.9 -32.8733 -105.642 -32.8733 -11172.5 -170.826 -107.85 -166.144 -13340.8 GPRESSURE: 325100 57.6735 20.4101 -31.1932 3.03685 827.384 -178.012 -237.118 -148.955 -1179.32 PRESSAVG: 325100 612.735 -108.523 97.477 -108.523 584.067 -76.392 97.2467 -66.2111 -1268.31 GPRESSAVG: 325100 610.954 -84.504 100.998 -120.478 587.122 -77.9451 108.124 -63.8729 -1272.58 ENERGY: 325100 6429.8051 12165.0092 5086.0499 257.6960 -113254.1615 1100.6561 0.8264 0.0000 35418.7036 -52795.4152 310.3167 -88214.1188 -52608.5933 309.4825 -12146.4196 -98.0886 455853.0527 -23.8377 -24.8345 SMD 325200 -10.5799 -13.4082 5.0358 0 0 -202.17 PRESSURE: 325200 -11199.3 -32.2115 186.295 -32.2115 -12425.4 -245.099 184.365 -236.23 -13025.6 GPRESSURE: 325200 746.559 -40.4781 201.711 -194.052 81.8125 -198.25 -50.6835 -199.849 -987.891 PRESSAVG: 325200 742.263 34.4242 -6.06126 34.4242 520.091 -70.1348 -9.54232 -59.9523 -1226.82 GPRESSAVG: 325200 740.698 27.1522 -11.5796 33.7171 526.335 -63.0582 -16.9036 -76.7971 -1220.93 ENERGY: 325200 6378.6277 12197.2387 5089.4385 254.0042 -113222.6738 1012.5631 0.7410 0.0000 35429.5177 -52860.5429 310.4114 -88290.0605 -52669.4225 310.7023 -12216.7716 -53.1732 455681.3562 11.8438 15.3678 SMD 325300 -10.4932 -13.5701 4.95833 0 0 -196.857 PRESSURE: 325300 -11377.4 124.308 45.4977 124.308 -12719 -238.804 36.2999 -236.694 -13458.9 GPRESSURE: 325300 654.908 59.0979 -53.0958 37.0511 -341.195 79.5247 -56.2811 -52.44 -1390.97 PRESSAVG: 325300 707.798 -87.6928 5.32054 -87.6928 355.83 -22.4404 -0.336068 -18.2049 -1090.65 GPRESSAVG: 325300 703.308 -100.613 14.8882 -70.973 361.759 -19.9981 11.1952 -19.4136 -1089.46 ENERGY: 325300 6413.8446 12147.5781 5113.1706 238.7723 -113091.7507 928.7595 1.2209 0.0000 35333.5791 -52914.8255 309.5708 -88248.4047 -52724.9563 310.5696 -12518.4255 -359.0849 456123.7209 -9.0081 -8.1297 SMD 325400 -10.5632 -13.1854 5.06907 0 0 -204.62 PRESSURE: 325400 -11623 -29.2639 306.617 -29.2639 -12118.7 -81.8812 301.864 -85.9427 -13611 GPRESSURE: 325400 470.899 -139.135 242.475 -101.33 261.425 79.0309 198.427 72.3007 -1451.14 PRESSAVG: 325400 784.94 -80.5127 106.276 -80.5127 414.489 -111.928 98.5546 -113.028 -1167.64 GPRESSAVG: 325400 792.155 -75.9742 105.815 -80.5213 403.084 -108.4 85.5868 -111.938 -1167.17 ENERGY: 325400 6448.5205 12185.9101 5083.7212 240.1963 -113002.6894 1000.3748 2.0699 0.0000 35197.9742 -52843.9226 308.3828 -88041.8968 -52656.1186 310.2939 -12450.8751 -239.6048 456281.7998 10.5972 9.3575 SMD 325500 -10.8317 -13.2346 5.12045 0 0 -208.26 PRESSURE: 325500 -10982.1 236.866 549.116 236.866 -11690.7 -100.449 542.712 -102.747 -13321.3 GPRESSURE: 325500 527.685 39.2928 471.242 118 531.405 -37.933 512.368 -7.08516 -1044.83 PRESSAVG: 325500 698.936 -96.1507 181.818 -96.1507 466.946 -61.6644 175.254 -64.7924 -1229.94 GPRESSAVG: 325500 694.067 -94.0093 176.158 -101.545 465.457 -70.976 179.396 -58.5135 -1233.09 ENERGY: 325500 6369.6936 12194.2986 5041.5507 273.1197 -113206.2932 1110.3949 1.6755 0.0000 35341.2562 -52874.3040 309.6381 -88215.5602 -52695.6494 310.1302 -11998.0477 4.7516 455177.5875 -21.3518 -24.5225 SMD 325600 -10.6154 -13.2024 4.87668 0 0 -191.393 PRESSURE: 325600 -11371.1 184.33 523.28 184.33 -11607 -112.538 517.381 -115.528 -13442 GPRESSURE: 325600 400.22 110.012 458.048 34.6784 382.419 -192.21 249.222 -376.172 -1167.32 PRESSAVG: 325600 713.525 -36.3817 237.382 -36.3817 441.33 -108.529 231.332 -109.951 -1090.61 GPRESSAVG: 325600 712.746 -38.934 240.421 -32.2571 448.03 -112.01 229.601 -108.451 -1088.99 ENERGY: 325600 6283.9084 12145.9835 5067.8346 260.9776 -112832.6746 862.6970 0.9568 0.0000 35320.6126 -52889.7041 309.4572 -88210.3167 -52699.0366 309.7147 -12140.0472 -128.2266 456593.8230 21.4149 23.9291 SMD 325700 -10.5525 -12.8799 4.52843 0 0 -167.266 PRESSURE: 325700 -11366.5 326.405 223.28 326.405 -11833.2 -68.6785 214.454 -68.7602 -13590.9 GPRESSURE: 325700 656.092 287.386 185.4 190.546 260.883 -218.32 86.91 -120.879 -1306.09 PRESSAVG: 325700 679.474 -61.5184 97.8142 -61.5184 438.32 -69.6668 89.8715 -72.6744 -1136.07 GPRESSAVG: 325700 693.516 -57.087 94.1875 -59.7866 432.1 -70.2901 91.2767 -65.5428 -1135.4 ENERGY: 325700 6377.9220 12266.6995 5071.7515 260.8850 -113104.2064 986.3053 1.3633 0.0000 35159.5896 -52979.6903 308.0465 -88139.2799 -52789.0131 309.2828 -12263.5283 -129.7037 456855.8156 -6.0909 -3.2606 SMD 325800 -11.0908 -12.3816 4.8287 0 0 -188.198 PRESSURE: 325800 -11627.7 159.378 141.694 159.378 -11614.1 87.103 129.923 89.2284 -13459.3 GPRESSURE: 325800 563.162 229.995 46.813 108.226 759.926 67.3193 109.011 14.7974 -1072.54 PRESSAVG: 325800 613.803 90.2732 112.303 90.2732 496.806 32.7997 99.7294 34.18 -1079.81 GPRESSAVG: 325800 603.648 93.0681 118.843 85.4557 502.401 35.1927 93.5257 22.2954 -1080.74 ENERGY: 325800 6318.4638 12232.1895 5154.2188 237.8104 -113016.1456 959.3709 0.9459 0.0000 35205.5032 -52907.6430 308.4487 -88113.1462 -52722.7286 309.3883 -12233.6860 83.5174 456826.8895 10.2658 8.4365 SMD 325900 -10.486 -12.3528 4.55688 0 0 -169.381 PRESSURE: 325900 -12031.5 -48.6992 778.928 -48.6992 -11728.3 -30.4477 770.082 -35.0369 -13782.3 GPRESSURE: 325900 166.277 -13.2384 338.887 -101.429 511.708 -70.2538 452.581 -152.205 -1322.52 PRESSAVG: 325900 675.271 -35.0136 111.864 -35.0136 529.736 -93.2645 100.397 -93.6405 -1262.02 GPRESSAVG: 325900 685.003 -35.2854 106.706 -40.6447 525.057 -84.7124 104.074 -92.058 -1268.74 ENERGY: 325900 6332.5823 12260.8354 5112.9401 248.7998 -113341.8791 1193.4536 2.0118 0.0000 35341.1309 -52850.1250 309.6370 -88191.2560 -52664.8861 309.5358 -12514.0151 -214.8450 456662.4968 -19.0045 -19.5602 SMD 326000 -9.79382 -12.4175 4.68045 0 0 -178.037 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 326000 -10988.1 -637.886 309.275 -637.886 -11515.3 266.663 302.819 264.824 -13585.6 GPRESSURE: 326000 1064.13 -178.798 231.538 -383.226 479.287 161.498 79.4421 261.798 -1446.48 PRESSAVG: 326000 795.939 -35.2704 212.585 -35.2704 507.086 13.4619 205.392 8.32757 -1232.69 GPRESSAVG: 326000 784.735 -45.4804 217.736 -23.0289 508.866 -0.942302 207.687 24.0278 -1228.25 TIMING: 326000 CPU: 7563.26, 0.0232093/step Wall: 7563.26, 0.0232093/step, 36.5804 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 326000 6418.3572 12195.3408 5077.1920 247.4990 -113053.4977 1146.3037 1.9748 0.0000 35160.0641 -52806.7661 308.0506 -87966.8302 -52621.4232 309.6791 -12029.6698 32.3112 456991.5976 23.4462 21.7844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 326000 WRITING COORDINATES TO DCD FILE AT STEP 326000 WRITING COORDINATES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART VELOCITIES SMD 326100 -10.0926 -12.1535 4.59383 0 0 -172.088 PRESSURE: 326100 -11698.4 -155.136 18.4582 -155.136 -11568.3 97.5091 7.94474 99.1565 -13311.5 GPRESSURE: 326100 556.529 -3.58466 27.2622 -38.3185 286.204 -82.342 -236.735 68.7118 -1242.72 PRESSAVG: 326100 530.826 -113.747 79.818 -113.747 561.771 13.9175 72.425 15.7965 -1170.92 GPRESSAVG: 326100 536.751 -111.564 74.7303 -109.081 555.71 21.3415 70.3498 7.81782 -1173.41 ENERGY: 326100 6433.6309 12138.1851 5093.1477 245.0335 -113029.2155 1186.9821 2.1497 0.0000 35183.0803 -52747.0061 308.2523 -87930.0864 -52565.6806 309.8154 -12192.7444 -133.3285 457328.0538 -26.1071 -26.9830 SMD 326200 -10.4378 -12.1531 4.77738 0 0 -184.91 PRESSURE: 326200 -12103.8 -202.891 48.2492 -202.891 -11611.6 -225.757 42.0016 -223.131 -13267.2 GPRESSURE: 326200 205.175 -198.887 -30.6267 -71.4405 241.025 -56.7332 149.132 -36.955 -1510.66 PRESSAVG: 326200 689.633 -96.4032 94.7707 -96.4032 465.325 -17.1026 87.9456 -13.7415 -1131.35 GPRESSAVG: 326200 692.184 -88.2345 96.4527 -109.402 467.431 -19.2295 82.7445 -11.7107 -1129 ENERGY: 326200 6424.8635 12261.6801 5069.8565 237.9576 -112804.5262 952.2679 1.1210 0.0000 35073.0756 -52783.7041 307.2885 -87856.7797 -52603.6646 309.2545 -12327.5397 -354.8211 457262.2285 7.8706 10.2065 SMD 326300 -10.1888 -12.732 4.57982 0 0 -171.253 PRESSURE: 326300 -12076 -157.962 92.1706 -157.962 -11708.8 23.9737 85.5504 23.8121 -12964.6 GPRESSURE: 326300 357.697 -158.923 19.7381 -68.3955 274.191 0.0632473 239.207 -0.473867 -1153.73 PRESSAVG: 326300 638.536 -49.3252 209.394 -49.3252 488.223 -99.7275 202.191 -99.6991 -1034.06 GPRESSAVG: 326300 646.185 -52.0957 205.377 -52.8548 489.583 -90.2991 206.832 -87.051 -1042.94 ENERGY: 326300 6320.2582 12261.6599 5027.1152 239.2393 -112783.5947 894.0970 1.4684 0.0000 35215.6095 -52824.1473 308.5373 -88039.7568 -52634.6396 309.5710 -12249.8182 -173.9487 456760.8563 30.9003 30.9441 SMD 326400 -10.1149 -13.1045 4.70656 0 0 -180.128 PRESSURE: 326400 -11612 -69.1528 40.6834 -69.1528 -11645.6 -151.33 33.2334 -147.643 -12562 GPRESSURE: 326400 826.707 -207.288 33.5514 -266.713 726.478 -77.7744 35.4075 42.0736 -756.916 PRESSAVG: 326400 651.196 -65.9864 206.024 -65.9864 333.99 -16.9702 197.831 -13.5713 -1132.85 GPRESSAVG: 326400 643.135 -63.4782 207.126 -71.0155 336.027 -25.5155 203.322 -24.0524 -1129.38 ENERGY: 326400 6347.8214 12273.2870 5058.1134 253.0358 -113324.1993 1294.9930 1.0915 0.0000 35178.0583 -52917.7989 308.2083 -88095.8572 -52733.0320 309.1188 -11939.8540 265.4230 455753.8940 -49.2214 -50.0739 SMD 326500 -9.97214 -12.6444 5.07864 0 0 -206.05 PRESSURE: 326500 -11513.6 -23.3288 302.328 -23.3288 -11684.7 276.843 291.552 285.374 -12828.1 GPRESSURE: 326500 1052.16 -50.3287 147.977 -102.517 834.404 154.554 150.072 225.579 -906.328 PRESSAVG: 326500 530.367 -84.8143 208.119 -84.8143 593.752 -75.7941 201.914 -71.5863 -1163.13 GPRESSAVG: 326500 527.285 -88.1915 213.941 -73.4258 590.775 -79.9762 189.798 -76.0024 -1160.07 ENERGY: 326500 6413.1754 12151.0121 5002.6031 253.0740 -113064.6672 1290.0465 1.5419 0.0000 35023.3523 -52929.8619 306.8528 -87953.2143 -52755.7789 309.0583 -12008.8167 326.7437 455762.2230 -13.0026 -14.0041 SMD 326600 -9.81478 -12.3648 4.89562 0 0 -193.403 PRESSURE: 326600 -11644.6 64.6678 500.537 64.6678 -11584.3 -68.4535 494.533 -61.7166 -12692 GPRESSURE: 326600 748.052 49.2295 209.426 111.779 915.475 -188.023 399.45 -29.9948 -843.385 PRESSAVG: 326600 641.812 -49.2206 55.7606 -49.2206 527.429 21.0584 48.139 28.1635 -1128.62 GPRESSAVG: 326600 641.331 -53.5469 54.3194 -41.7949 529.017 22.5047 45.9234 29.0625 -1124.77 ENERGY: 326600 6275.5333 12280.7398 5076.5706 246.3931 -113217.3241 1199.4184 0.8862 0.0000 35110.8497 -53026.9329 307.6194 -88137.7826 -52842.2051 309.1337 -11973.6415 273.3807 456671.2581 13.5404 15.1932 SMD 326700 -9.85563 -12.2608 4.82144 0 0 -188.319 PRESSURE: 326700 -11442.5 73.0988 89.0991 73.0988 -12025.6 -23.2162 76.8173 -15.7302 -13078.7 GPRESSURE: 326700 739.465 -41.3749 -5.20698 -61.8428 274.055 35.0228 -3.79868 54.9907 -1022.81 PRESSAVG: 326700 614.026 -102.973 81.5564 -102.973 349.426 24.4935 72.7434 29.9492 -988.787 GPRESSAVG: 326700 604.792 -95.9056 82.5829 -111.996 352.746 28.727 82.8511 17.5179 -994.657 ENERGY: 326700 6303.9088 12166.3587 5074.0255 241.3843 -112891.7288 988.6087 1.0680 0.0000 35101.7449 -53014.6299 307.5397 -88116.3748 -52831.1451 308.6210 -12182.2484 -3.0974 456756.0799 -8.4451 -12.3728 SMD 326800 -10.0174 -12.9042 4.51775 0 0 -167.288 PRESSURE: 326800 -11671.1 -206.154 40.1865 -206.154 -12506.4 -201.623 27.7484 -187.589 -13729.3 GPRESSURE: 326800 527.319 -21.7597 -1.44864 -224.111 -176.54 -265.275 62.6851 32.0625 -1396.75 PRESSAVG: 326800 707.804 -106.736 19.7808 -106.736 401.779 -121.589 8.26784 -109.31 -1115.8 GPRESSAVG: 326800 716.915 -109.197 12.4638 -96.3133 399.657 -120.794 3.88464 -99.4453 -1116.46 ENERGY: 326800 6451.4013 12140.8180 5020.9187 257.5168 -113151.1153 1021.1037 0.9567 0.0000 35196.8149 -53061.5852 308.3726 -88258.4001 -52874.0772 308.9302 -12635.6075 -348.6563 456970.7137 -2.0738 0.0374 SMD 326900 -10.2904 -13.2218 4.34325 0 0 -155.233 PRESSURE: 326900 -11306 -442.32 -16.7059 -442.32 -11712.2 -120.725 -33.565 -102.547 -13429.9 GPRESSURE: 326900 816.428 -217.666 -152.433 -170.399 482.025 -176.267 9.36166 -66.4195 -1229 PRESSAVG: 326900 734.932 -151.698 113.527 -151.698 366.151 -54.2805 98.7572 -35.4342 -1089.06 GPRESSAVG: 326900 729.627 -144.051 116.519 -166.396 373.319 -55.3946 112.194 -41.3666 -1086.12 ENERGY: 326900 6406.1790 12099.9021 4995.9228 255.6991 -113585.0321 1299.8588 1.4618 0.0000 35370.0623 -53155.9463 309.8905 -88526.0086 -52970.9211 309.1155 -12149.3556 23.1503 456146.1430 4.0069 5.6088 SMD 327000 -10.8157 -13.1459 4.71716 0 0 -181.282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 327000 -11572 -283.412 192.279 -283.412 -11519.8 -69.249 180.929 -56.0197 -12863.7 GPRESSURE: 327000 813.806 -331.41 62.4932 30.0735 506.678 -283.932 192.224 -238.517 -753.189 PRESSAVG: 327000 685.014 -79.2967 69.6614 -79.2967 473.917 2.75627 55.4834 18.4625 -1046.67 GPRESSAVG: 327000 689.098 -85.8328 61.7173 -70.7877 460.183 0.920574 50.5961 23.1545 -1046.57 TIMING: 327000 CPU: 7586.42, 0.0231598/step Wall: 7586.42, 0.0231598/step, 36.496 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 327000 6381.0574 12030.8979 5027.0359 243.0622 -113545.7403 1384.2320 0.8281 0.0000 35328.7017 -53149.9251 309.5281 -88478.6267 -52963.6356 308.5847 -11985.1738 189.0986 456817.8417 37.4210 34.2370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 327000 WRITING COORDINATES TO DCD FILE AT STEP 327000 WRITING COORDINATES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART VELOCITIES SMD 327100 -10.7568 -13.2242 4.57364 0 0 -171.38 PRESSURE: 327100 -11609.4 -199.661 118.873 -199.661 -11852.9 -127.542 113.076 -123.318 -12993.1 GPRESSURE: 327100 532.895 -73.7787 226.07 -16.2415 300.26 -105.382 -2.44988 -44.1385 -1084.11 PRESSAVG: 327100 659.861 -69.5015 19.419 -69.5015 408.874 -80.7967 11.2833 -70.877 -1094.47 GPRESSAVG: 327100 653.61 -68.8669 25.6553 -74.8856 414.126 -83.4018 7.81521 -68.9273 -1096.09 ENERGY: 327100 6449.8764 12146.5179 5004.7581 250.0666 -113532.1714 1214.7117 0.2038 0.0000 35299.2344 -53166.8025 309.2699 -88466.0369 -52982.0258 309.2796 -12151.8060 -83.6525 456184.3975 -8.5776 -9.4524 SMD 327200 -10.7698 -13.5413 4.69063 0 0 -179.578 PRESSURE: 327200 -11433.4 147.362 126.281 147.362 -11163.7 -112.023 119.971 -104.231 -12401.1 GPRESSURE: 327200 888.142 66.6931 71.0934 -80.8151 948.89 -72.9389 119.979 -54.9677 -760.657 PRESSAVG: 327200 687.853 -71.0149 42.0587 -71.0149 474.597 -239.402 34.8221 -232.755 -1187.79 GPRESSAVG: 327200 700.484 -63.7076 37.8632 -71.6624 468.446 -233.416 34.4364 -232.925 -1186.19 ENERGY: 327200 6351.8783 12075.9935 5025.8815 260.1005 -113451.9938 1392.7230 1.3772 0.0000 35184.0756 -53159.9642 308.2610 -88344.0398 -52972.6288 309.7955 -11666.0493 358.7916 454821.3208 -8.4468 -5.7543 SMD 327300 -10.6492 -13.5184 4.55687 0 0 -170.353 PRESSURE: 327300 -11950.9 27.3309 -163.27 27.3309 -11542.4 -42.9429 -167.551 -41.1837 -13097.5 GPRESSURE: 327300 136.682 15.527 -195.624 -179.275 270.695 64.6158 -59.3865 44.2662 -1452.05 PRESSAVG: 327300 544.907 -92.4132 20.101 -92.4132 685.543 -209.38 15.6281 -202.944 -1149.6 GPRESSAVG: 327300 551.133 -101.233 25.34 -93.6646 689.471 -211.025 12.1672 -195.388 -1152.05 ENERGY: 327300 6281.0021 12181.4552 5002.9494 231.0505 -113062.6070 965.5212 1.0363 0.0000 35373.0612 -53026.5311 309.9168 -88399.5922 -52831.7948 309.5974 -12196.9148 -348.2248 456317.2914 26.9494 29.5192 SMD 327400 -10.7743 -13.4716 4.90676 0 0 -194.733 PRESSURE: 327400 -11867.3 19.4297 150.265 19.4297 -11102.8 -69.0979 137.298 -59.3621 -13128.7 GPRESSURE: 327400 518.057 206.208 176.64 187.941 974.959 14.422 124.84 -48.7192 -1108.45 PRESSAVG: 327400 583.577 -68.2699 -57.7785 -68.2699 531.155 -75.8128 -67.8087 -74.5231 -1102.01 GPRESSAVG: 327400 575.868 -63.8607 -55.4018 -69.8713 538.203 -82.5402 -60.9902 -89.69 -1091.31 ENERGY: 327400 6348.2827 12315.8548 5060.1185 231.0864 -113160.4287 962.1952 1.6461 0.0000 35201.8346 -53039.4105 308.4166 -88241.2451 -52854.7229 309.6818 -12032.9445 128.1896 454807.6383 4.2403 7.5882 SMD 327500 -10.2608 -13.1387 4.38805 0 0 -158.763 PRESSURE: 327500 -12054.9 -228.2 -244.079 -228.2 -11345.8 -88.7481 -257.931 -67.8355 -13344.9 GPRESSURE: 327500 589.685 -39.0605 79.2276 -119.849 735.889 173.485 -152.305 23.3943 -1081.59 PRESSAVG: 327500 544.908 -105.433 -39.7386 -105.433 669.883 -62.8037 -53.6401 -49.1547 -1210.09 GPRESSAVG: 327500 545.68 -103.663 -38.0226 -92.4049 665.251 -53.0106 -53.9605 -49.2894 -1214.71 ENERGY: 327500 6414.6309 12245.5374 5034.1710 247.6879 -113318.6540 1171.5840 1.9361 0.0000 35265.4954 -52937.6113 308.9743 -88203.1067 -52758.5231 309.2240 -12248.5471 81.3265 454859.8894 1.5657 -1.2585 SMD 327600 -10.2345 -12.7464 4.59364 0 0 -173.117 PRESSURE: 327600 -11602.5 -151.101 118.714 -151.101 -11564.9 -121.891 100.147 -100.522 -13674.6 GPRESSURE: 327600 639.562 -126.575 21.6379 -37.0057 560.71 -62.9882 22.8616 43.1868 -1302.51 PRESSAVG: 327600 631.164 -108.129 -1.15417 -108.129 594.913 -147.79 -19.6347 -129.073 -1179.76 GPRESSAVG: 327600 628.997 -109.982 -6.1477 -116.744 584.291 -147.232 -32.0789 -124.661 -1182.18 ENERGY: 327600 6306.4752 12184.8980 5065.2463 235.3860 -113102.4972 1066.9942 2.0285 0.0000 35369.9559 -52871.5131 309.8896 -88241.4690 -52684.1213 309.6877 -12280.6806 -34.0808 455108.3885 15.4394 10.3693 SMD 327700 -10.7303 -12.6381 4.62779 0 0 -175.559 PRESSURE: 327700 -11838.4 -128.915 285.02 -128.915 -11650.8 -428.31 274.703 -405.388 -13401.4 GPRESSURE: 327700 241.657 30.6171 200.782 -108.864 393.83 -315.296 177.073 -330.207 -1204.6 PRESSAVG: 327700 571.098 -121.131 -33.1638 -121.131 649.159 -100.467 -46.2791 -74.5132 -1151.35 GPRESSAVG: 327700 570.817 -128.397 -32.4662 -116.207 655.659 -107.33 -36.3985 -73.2122 -1152.29 ENERGY: 327700 6349.7682 12131.6032 5020.7111 252.6266 -113331.1977 1137.0018 1.8666 0.0000 35559.4240 -52878.1962 311.5496 -88437.6201 -52685.3466 310.2599 -12296.8789 -189.7030 454538.7372 22.9687 24.7284 SMD 327800 -10.5259 -13.0125 4.80866 0 0 -188.195 PRESSURE: 327800 -10742.1 -65.8577 110.109 -65.8577 -11209.5 -124.316 106.352 -107.352 -12823.1 GPRESSURE: 327800 976.727 -128.466 220.275 -92.2334 997.322 -205.297 74.8927 -15.6551 -770.259 PRESSAVG: 327800 598.778 -110.806 56.3443 -110.806 576.604 -147.449 52.0653 -132.995 -1235.08 GPRESSAVG: 327800 599.424 -104.267 64.712 -117.651 582.656 -137.55 54.4018 -145.59 -1234.83 ENERGY: 327800 6358.8174 12250.0117 5063.0012 242.5427 -113236.7720 1191.8731 1.5032 0.0000 35164.2230 -52964.7999 308.0871 -88129.0228 -52779.0362 310.1211 -11591.5589 401.2633 454811.5330 -19.8995 -17.5841 SMD 327900 -10.4037 -13.2167 5.24851 0 0 -218.825 PRESSURE: 327900 -11124.9 3.17253 -132.068 3.17253 -11613.3 -155.073 -134.374 -143.25 -12454.2 GPRESSURE: 327900 904.177 -239.783 -38.2837 -23.1754 830.453 32.7361 134.344 -77.8302 -650.898 PRESSAVG: 327900 561.166 -64.5707 15.7476 -64.5707 537.957 -49.8885 11.9786 -38.5941 -1049.73 GPRESSAVG: 327900 565.697 -75.7154 25.7218 -64.7007 533.08 -61.9896 8.36082 -17.7061 -1051.34 ENERGY: 327900 6375.5369 12168.6163 5052.3665 244.9998 -113351.0241 1084.3735 1.6851 0.0000 35408.7772 -53014.6688 310.2297 -88423.4459 -52829.7345 309.7237 -11730.7971 361.2443 454518.9801 16.4653 15.8116 SMD 328000 -10.4824 -13.1417 4.66584 0 0 -178.411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 328000 -11975.8 134.229 -15.4938 134.229 -11907 -274.615 -24.4782 -266.603 -13274.5 GPRESSURE: 328000 236.776 -59.6387 -186.571 -188.388 128.91 -153.958 -29.2368 -91.5257 -1501.98 PRESSAVG: 328000 535.221 -64.2256 -7.9708 -64.2256 468.229 -69.4665 -13.7143 -58.4049 -925.242 GPRESSAVG: 328000 528.357 -59.2703 -30.6946 -66.7426 472.545 -69.1834 0.96169 -63.9453 -926.537 TIMING: 328000 CPU: 7609.56, 0.0231454/step Wall: 7609.56, 0.0231454/step, 36.4669 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 328000 6374.0203 12078.4844 5052.9541 263.4450 -112808.5467 846.6726 2.7246 0.0000 35258.2845 -52931.9613 308.9112 -88190.2458 -52742.5225 308.9955 -12385.7686 -378.7640 456610.1678 26.0694 24.7884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 328000 WRITING COORDINATES TO DCD FILE AT STEP 328000 WRITING COORDINATES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART VELOCITIES SMD 328100 -10.6828 -12.8425 4.27152 0 0 -151.084 PRESSURE: 328100 -11447.7 -75.0562 -381.363 -75.0562 -11049.2 -272.115 -382.697 -268.221 -12833.3 GPRESSURE: 328100 1041.53 -295.491 -290.244 -177.72 1155.35 -250.897 -98.476 -87.4213 -890.673 PRESSAVG: 328100 532.273 -121.918 -81.1203 -121.918 572.956 -92.5816 -84.0693 -85.3312 -1135.15 GPRESSAVG: 328100 538.924 -113.967 -71.8856 -113.129 575.217 -96.9398 -104.539 -80.0189 -1136.64 ENERGY: 328100 6398.0842 12112.8862 5039.8315 252.7356 -113134.4432 1126.9682 1.5855 0.0000 35305.4519 -52896.9001 309.3244 -88202.3520 -52712.1604 309.7850 -11776.7266 435.4021 455145.6435 -9.9746 -7.5001 SMD 328200 -10.788 -12.7705 4.63898 0 0 -176.683 PRESSURE: 328200 -11767.7 -719.388 18.0859 -719.388 -11387.7 192.154 24.1238 192.451 -13328.2 GPRESSURE: 328200 428.552 -592.329 62.7184 -622.276 611.301 101.08 238.417 147.513 -1174.07 PRESSAVG: 328200 486.838 -219.098 -55.1358 -219.098 520.185 -47.1935 -50.7095 -46.6833 -1015.48 GPRESSAVG: 328200 489.68 -216.589 -47.0718 -229.258 516.305 -37.9214 -38.086 -57.0023 -1009.58 ENERGY: 328200 6506.3201 12286.8013 5048.6518 253.3896 -113394.4517 1233.5691 1.3387 0.0000 35084.7161 -52979.6651 307.3905 -88064.3812 -52790.6314 309.3435 -12161.2064 -44.7388 455099.9949 -2.8198 -1.1999 LDB: ============= START OF LOAD BALANCING ============== 7658.57 LDB: ============== END OF LOAD BALANCING =============== 7658.57 SMD 328300 -10.8361 -12.7983 4.80824 0 0 -188.513 PRESSURE: 328300 -11537.1 -148.797 196.761 -148.797 -11816.5 16.5731 200.185 22.5064 -12574.9 GPRESSURE: 328300 653.8 -32.2116 224.57 -14.2061 569.602 85.4935 106.63 211.427 -914.726 PRESSAVG: 328300 473.602 -78.2788 -31.7671 -78.2788 515.389 -0.177372 -25.26 6.3265 -1078.12 GPRESSAVG: 328300 462.817 -78.7136 -44.0904 -74.602 522.765 -6.60643 -28.4748 14.3621 -1078.11 ENERGY: 328300 6358.3609 12116.0769 5058.6134 253.0540 -113066.2836 1049.7024 1.8649 0.0000 35238.3867 -52990.2243 308.7368 -88228.6110 -52802.9173 308.9209 -11976.1936 102.8919 456073.1795 -29.7111 -30.8428 LDB: ============= START OF LOAD BALANCING ============== 7660.89 LDB: TIME 7660.89 LOAD: AVG 1.54066 MAX 1.61835 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26171 LDB: TIME 7660.89 LOAD: AVG 1.54066 MAX 1.61721 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26171 LDB: ============== END OF LOAD BALANCING =============== 7660.89 SMD 328400 -10.7989 -12.4657 4.5657 0 0 -171.731 PRESSURE: 328400 -11319.1 -692.391 -71.8784 -692.391 -12019.6 -321.217 -77.9352 -319.205 -13239.5 GPRESSURE: 328400 685.256 -433.485 15.3498 -459.18 254.36 -219.133 -86.6195 -171.33 -1245.72 PRESSAVG: 328400 684.53 -189.333 -93.1493 -189.333 429.667 -93.7361 -94.3312 -92.2564 -1036.72 GPRESSAVG: 328400 685.705 -201.738 -83.688 -183.285 425.774 -88.4763 -110.155 -89.1535 -1036.92 ENERGY: 328400 6380.3277 12290.4303 5087.6517 269.2015 -113101.9150 945.4427 0.7383 0.0000 35157.8119 -52970.3109 308.0309 -88128.1228 -52790.7714 309.0431 -12192.7046 -102.0336 455803.0061 25.8242 24.8519 SMD 328500 -10.9204 -12.2279 4.60783 0 0 -174.728 PRESSURE: 328500 -11708.2 -237.307 -279.264 -237.307 -12199 270.073 -280.906 278.062 -13402.2 GPRESSURE: 328500 480.206 -46.083 -143.077 -103.28 -1.46947 257.829 -105.746 59.4524 -1201.93 PRESSAVG: 328500 553.162 -195.239 -25.5615 -195.239 491.828 1.02772 -27.9527 4.3801 -1109.9 GPRESSAVG: 328500 560.305 -189.485 -31.8926 -194.971 491.975 -6.33365 -17.1271 0.12823 -1106.09 ENERGY: 328500 6442.2703 12092.7649 5144.2740 255.5745 -113257.6424 978.5667 2.2020 0.0000 35337.6233 -53004.3667 309.6063 -88341.9900 -52819.2539 309.0383 -12436.4516 -241.0652 456468.6540 -21.6363 -17.9365 SMD 328600 -11.0694 -12.21 4.89563 0 0 -194.794 PRESSURE: 328600 -11204.7 -277.978 15.6731 -277.978 -11048.4 -107.213 14.3943 -93.3529 -12990.2 GPRESSURE: 328600 1065.92 -159.12 120.709 -271.723 1268.93 45.3429 -99.3872 -164.203 -721.041 PRESSAVG: 328600 670.356 -23.8872 -96.503 -23.8872 415.36 47.2877 -99.3551 57.7784 -1170.47 GPRESSAVG: 328600 668.522 -25.4988 -86.3749 -26.5814 413.134 47.5898 -97.9219 49.0401 -1166.76 ENERGY: 328600 6475.3302 12118.7615 5012.2101 248.3617 -113405.1503 1473.9285 3.1221 0.0000 35146.6749 -52926.7613 307.9333 -88073.4361 -52748.1668 309.3526 -11747.7623 537.9377 455286.1464 -28.2528 -28.3688 SMD 328700 -10.8695 -12.1321 5.03844 0 0 -204.785 PRESSURE: 328700 -12229.8 -145.326 -18.9995 -145.326 -12016.2 -179.794 -26.9479 -172.886 -13668.4 GPRESSURE: 328700 435.823 -56.9869 -166.03 -126.502 287.551 -43.4502 -155.715 -91.8896 -1444.17 PRESSAVG: 328700 651.113 -75.1781 -27.6102 -75.1781 552.271 7.48456 -31.9922 15.6126 -1169.32 GPRESSAVG: 328700 640.832 -65.3885 -30.9036 -86.9347 550.604 9.41263 -28.9451 17.8896 -1177.64 ENERGY: 328700 6366.5616 12210.5091 5094.2128 236.5256 -113203.2954 1126.9326 3.6802 0.0000 35184.2304 -52980.6430 308.2623 -88164.8735 -52795.7998 309.9553 -12638.1536 -240.2639 455995.8705 11.3533 4.5995 SMD 328800 -10.6892 -12.4123 4.88381 0 0 -194.111 PRESSURE: 328800 -11295.9 -114.659 197.161 -114.659 -11321.7 -319.554 191.346 -322.248 -14077.7 GPRESSURE: 328800 826.803 -90.0667 -26.4449 -152.467 730.24 -198.971 12.6676 -149.996 -1730.13 PRESSAVG: 328800 657.261 -104.057 44.1614 -104.057 473.911 -31.2495 38.8747 -29.0279 -1186.78 GPRESSAVG: 328800 661.715 -101.97 44.5691 -97.9582 473.534 -23.3765 29.1648 -30.283 -1189.59 ENERGY: 328800 6498.1374 12240.4689 5094.8135 254.0826 -113440.5791 1177.4494 0.8252 0.0000 35079.8553 -53094.9467 307.3479 -88174.8020 -52912.5733 308.9014 -12231.7764 -57.6945 456111.5935 -18.5357 -18.1137 SMD 328900 -10.8551 -12.7862 4.57189 0 0 -172.509 PRESSURE: 328900 -11655.7 -127.907 136.009 -127.907 -11622.7 -97.2631 126.431 -99.6721 -13713.6 GPRESSURE: 328900 471.035 106.365 97.2426 133.039 319.98 -74.4336 211.454 -97.7484 -1500.01 PRESSAVG: 328900 716.212 -31.5757 65.2296 -31.5757 525.152 -168.632 58.4909 -169.88 -1195.07 GPRESSAVG: 328900 715.96 -33.1726 68.0413 -34.8261 530.749 -179.239 64.5962 -171.047 -1196.91 ENERGY: 328900 6368.7408 12306.5445 5058.6803 257.1945 -113307.7154 947.1369 1.5431 0.0000 35291.2326 -53076.6426 309.1998 -88367.8752 -52880.8133 309.8236 -12330.7033 -236.3329 455536.5537 15.4317 16.6003 SMD 329000 -11.2163 -12.8295 4.41631 0 0 -161.769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 329000 -12287 -768.278 -27.1095 -768.278 -10879.3 -452.859 -39.7271 -452.643 -13471.6 GPRESSURE: 329000 338.557 -430.112 -115.399 -280.666 1091.31 -106.484 -26.9288 -269.363 -1354.23 PRESSAVG: 329000 576.793 -180.923 21.7814 -180.923 536.451 -109.603 9.43438 -112.125 -1080.56 GPRESSAVG: 329000 585.294 -189.451 23.1671 -168.885 536.965 -113.892 19.7632 -96.7358 -1073.84 TIMING: 329000 CPU: 7632.7, 0.0231326/step Wall: 7632.7, 0.0231326/step, 36.4403 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 329000 6468.0839 12235.1696 5087.0930 233.5461 -113282.8353 1184.9772 3.1704 0.0000 34993.4620 -53077.3330 306.5909 -88070.7950 -52894.1320 309.1249 -12212.6328 25.2129 455025.1539 10.8931 16.1386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 329000 WRITING COORDINATES TO DCD FILE AT STEP 329000 WRITING COORDINATES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART VELOCITIES SMD 329100 -11.5569 -12.7696 5.0904 0 0 -208.673 PRESSURE: 329100 -11350.2 -196.594 448.251 -196.594 -11485.8 -318.231 431.683 -307.403 -13093.2 GPRESSURE: 329100 875.94 -186.802 172.269 -81.6474 874.833 -129.105 209.702 -277.441 -1041.53 PRESSAVG: 329100 653.867 -72.8677 -44.3875 -72.8677 604.262 -14.4335 -61.4755 -8.05709 -1210.65 GPRESSAVG: 329100 640.535 -65.2293 -50.6996 -76.9047 611.396 -0.282868 -65.5463 -13.9432 -1215.88 ENERGY: 329100 6437.2965 12139.7315 5042.7052 253.4091 -113398.2794 1181.7173 3.3018 0.0000 35238.7733 -53101.3447 308.7402 -88340.1180 -52921.6566 309.2060 -11976.4066 236.4136 454520.0612 15.8276 12.0156 SMD 329200 -11.057 -12.2477 5.02526 0 0 -204.217 PRESSURE: 329200 -11830.4 -256.11 70.0678 -256.11 -12285.8 194.091 63.2465 207.055 -13264.7 GPRESSURE: 329200 586.222 -208.509 200.45 -129.82 286.179 -3.47183 57.6454 -198.997 -1099.64 PRESSAVG: 329200 723.608 -120.163 -43.5683 -120.163 460.533 -187.866 -55.3377 -177.27 -1206.23 GPRESSAVG: 329200 722.977 -124.103 -40.7188 -122.928 457.413 -182.219 -54.9989 -180.179 -1198.33 ENERGY: 329200 6438.4476 12223.2356 5089.0402 250.3204 -113321.9612 1011.3493 1.1344 0.0000 35159.3045 -53149.1291 308.0440 -88308.4336 -52960.5033 309.1648 -12460.3068 -75.7466 453236.7841 -7.3641 -5.9810 SMD 329300 -10.7769 -12.224 4.53329 0 0 -170.105 PRESSURE: 329300 -11538.1 -340.883 -362.889 -340.883 -11803.6 -815.408 -366.851 -803.352 -12878.7 GPRESSURE: 329300 839.629 -11.9473 -233.308 -273.227 712.656 -485.431 -248.148 -462.228 -1023.15 PRESSAVG: 329300 535.145 -114.394 56.7769 -114.394 635.569 -169.967 51.2107 -159.123 -1094.99 GPRESSAVG: 329300 548.111 -107.789 57.696 -119.983 629.296 -178.915 50.2503 -153.466 -1103.08 ENERGY: 329300 6363.5562 12328.8133 5086.8938 273.3839 -113468.3039 1181.6156 0.8142 0.0000 35111.8224 -53121.4046 307.6280 -88233.2270 -52936.2820 309.2626 -12073.4396 176.3776 454199.0399 25.2424 24.7762 SMD 329400 -10.9395 -13.0316 4.44174 0 0 -163.813 PRESSURE: 329400 -11964.8 68.5421 -452.924 68.5421 -11610.8 -431.341 -459.944 -417.081 -13065.8 GPRESSURE: 329400 -147.053 52.0835 -380.078 47.7927 254.309 -114.343 -365.579 -186.545 -1311.32 PRESSAVG: 329400 558.153 -165.228 -47.616 -165.228 580.009 -233.662 -52.0911 -220.173 -1134.99 GPRESSAVG: 329400 553.319 -185.159 -52.9684 -152.808 575.464 -227.113 -65.2986 -216.861 -1134.65 ENERGY: 329400 6373.9953 12050.0262 5053.5070 235.9293 -113004.4640 861.7406 1.0067 0.0000 35198.6707 -53229.5882 308.3889 -88428.2589 -53045.2171 308.5931 -12213.8002 -401.3553 456299.6111 1.0561 -1.9547 SMD 329500 -11.1919 -13.3784 4.71433 0 0 -182.822 PRESSURE: 329500 -11078 -250.557 -20.0088 -250.557 -11036.8 -216.109 -28.8414 -203.876 -12778.5 GPRESSURE: 329500 546.238 40.1576 20.139 -145.778 865.176 -65.5177 12.1592 59.2193 -941.92 PRESSAVG: 329500 557.393 -170.095 48.2462 -170.095 622.161 -174.785 40.0203 -160.883 -1185.4 GPRESSAVG: 329500 554.881 -166.481 58.1225 -164.752 627.05 -174.23 48.3103 -165.94 -1183.27 ENERGY: 329500 6298.9069 12259.7004 5025.1770 248.7628 -113263.8865 1152.2490 1.2626 0.0000 35141.3782 -53136.4496 307.8869 -88277.8278 -52944.8656 308.7021 -11631.1176 156.4979 455984.4872 -1.9474 -0.4461 SMD 329600 -10.6736 -12.7154 4.65044 0 0 -178.452 PRESSURE: 329600 -11457.4 -455.952 -247.376 -455.952 -11775.5 -385.991 -258.896 -378.647 -13553.7 GPRESSURE: 329600 782.568 -413.398 -108.987 -286.81 379.72 -236.264 -55.1813 -174.395 -1451.8 PRESSAVG: 329600 679.038 -174.965 -45.2317 -174.965 536.337 -344.001 -57.955 -334.497 -1229.56 GPRESSAVG: 329600 682.92 -166.009 -48.0159 -184.511 548.197 -357.427 -49.4342 -335.537 -1226.34 ENERGY: 329600 6440.1052 12265.9202 5079.2003 241.4355 -113407.8439 1170.2852 1.2911 0.0000 35083.9982 -53125.6082 307.3842 -88209.6064 -52944.1039 309.7032 -12262.1953 -96.5039 455373.9959 -4.7292 1.5939 SMD 329700 -10.9798 -12.7219 5.05071 0 0 -206.332 PRESSURE: 329700 -11840.5 422.895 93.2301 422.895 -12073.1 -545.601 80.9437 -522.401 -13335.2 GPRESSURE: 329700 575.031 193.016 83.6746 312.805 297.591 -63.0567 35.0445 -91.6533 -1237.2 PRESSAVG: 329700 594.452 -136.95 -66.7496 -136.95 587.935 -224.243 -79.0043 -206.343 -1149.25 GPRESSAVG: 329700 589.027 -137.316 -73.1001 -135.05 581.152 -231.516 -80.7097 -206.723 -1151.64 ENERGY: 329700 6397.9264 12180.9312 4995.2019 240.8915 -113186.7386 942.9129 1.6643 0.0000 35293.1359 -53134.0745 309.2165 -88427.2104 -52947.3407 309.2225 -12416.2822 -121.5246 455481.9665 11.0456 6.1785 SMD 329800 -10.908 -12.3917 4.50361 0 0 -168.39 PRESSURE: 329800 -11367.6 30.4637 -40.4138 30.4637 -11524.5 -263.1 -53.6464 -240.147 -13079.7 GPRESSURE: 329800 819.558 -129.13 -87.9184 -181.208 541.67 -231.245 -41.3578 -182.252 -960.671 PRESSAVG: 329800 690.93 -175.818 64.9312 -175.818 539.559 -147.517 53.3927 -126.519 -1143.27 GPRESSAVG: 329800 693.389 -166.59 64.6378 -189.261 524.708 -127.568 50.3566 -131.32 -1141.32 ENERGY: 329800 6458.4685 12211.7433 5038.9589 245.1189 -113535.8691 1198.0844 2.2957 0.0000 35244.6728 -53136.5268 308.7919 -88381.1995 -52954.3899 308.8751 -11990.5940 133.5191 455352.9671 29.0744 25.5938 SMD 329900 -10.3107 -12.3046 4.48255 0 0 -166.996 PRESSURE: 329900 -11908.8 -182.849 395.037 -182.849 -11914.4 -48.6705 386.71 -33.3052 -13340.9 GPRESSURE: 329900 242.192 -203.633 311.499 -407.958 169.923 -34.8802 307.928 -93.9121 -1332.9 PRESSAVG: 329900 683.364 -156.946 -3.32932 -156.946 465.675 -162.326 -13.9898 -138.669 -1205.75 GPRESSAVG: 329900 685.406 -167.953 -2.31052 -139.694 472.828 -176.732 -9.16573 -128.439 -1206.34 ENERGY: 329900 6418.7224 12156.2185 5044.2666 234.0950 -113285.4226 995.9704 0.6844 0.0000 35280.7581 -53154.7071 309.1081 -88435.4652 -52964.0811 308.9709 -12388.0461 -306.9294 456476.7369 -18.9050 -16.0339 SMDTITLE: TS CURRENT_POSITION FORCE SMD 330000 -10.3308 -12.3948 4.68262 0 0 -180.966 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 330000 -11052.9 -492.273 225.027 -492.273 -11671.6 -388.896 218.578 -366.942 -13340 GPRESSURE: 330000 1008.51 -302.487 144.065 -473.312 585.965 -37.3616 270.073 -25.2351 -922.082 PRESSAVG: 330000 607.939 -116.699 109.303 -116.699 423.09 -190.285 101.723 -171.115 -1066.94 GPRESSAVG: 330000 605.829 -118.742 100.243 -112.941 428.64 -181.995 101.079 -176.237 -1065.26 TIMING: 330000 CPU: 7655.93, 0.0232345/step Wall: 7655.93, 0.0232345/step, 36.5944 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330000 6361.0430 12248.6522 4968.8205 233.1573 -113464.9551 1288.3397 1.3477 0.0000 35213.2646 -53150.3301 308.5167 -88363.5947 -52965.6514 308.2734 -12021.5027 224.1319 455644.1919 -11.9714 -10.2627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING COORDINATES TO DCD FILE AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES SMD 330100 -10.5958 -12.3367 4.80643 0 0 -189.638 PRESSURE: 330100 -11043.4 -32.1674 102.729 -32.1674 -11690.8 -630.485 94.2783 -614.529 -13577.3 GPRESSURE: 330100 1117.55 1.72202 301.934 -53.8599 554.448 -357.777 174.982 -410.231 -1000.67 PRESSAVG: 330100 649.947 -113.575 68.1065 -113.575 493.223 -226.007 61.8351 -210.4 -1158.97 GPRESSAVG: 330100 654.077 -113.819 85.6434 -122.131 488.427 -227.784 61.4459 -210.34 -1150.46 ENERGY: 330100 6446.3343 12077.5255 5062.0069 243.2830 -113406.4658 1222.1362 0.8129 0.0000 35247.0192 -53107.3478 308.8125 -88354.3670 -52918.9048 309.6314 -12103.8586 223.7757 455530.2411 -5.2672 -2.6512 SMD 330200 -10.5039 -12.3728 4.5353 0 0 -170.87 PRESSURE: 330200 -11716.3 63.1163 -122.16 63.1163 -11295 -559.541 -132.091 -549.001 -13470.6 GPRESSURE: 330200 517.641 42.1076 126.758 145.867 752.825 -579.004 98.6119 -375.811 -1013.02 PRESSAVG: 330200 622.735 -42.1748 -60.8307 -42.1748 473.975 -285.081 -69.0968 -270.014 -1149.68 GPRESSAVG: 330200 622.899 -37.1685 -55.4721 -46.1345 472.483 -290.267 -67.0262 -263.749 -1156.04 ENERGY: 330200 6398.5695 12188.8106 5048.2816 251.8955 -113335.6462 1016.6135 0.5884 0.0000 35321.1992 -53109.6878 309.4624 -88430.8870 -52917.1458 308.8320 -12160.6326 85.8145 456013.1280 -17.6562 -20.2181 SMD 330300 -10.3747 -12.7031 4.72812 0 0 -184.336 PRESSURE: 330300 -11715.5 -323.04 -158.592 -323.04 -12012.9 118.36 -180.728 129.257 -13887.5 GPRESSURE: 330300 473.626 -316.626 47.027 -237.919 247.349 33.9294 -2.95402 -9.97022 -1288.54 PRESSAVG: 330300 745.149 -32.6163 -17.3912 -32.6163 460.015 -192.318 -31.6938 -179.82 -1251.16 GPRESSAVG: 330300 747.494 -36.0071 -24.8785 -41.3971 458.407 -179.327 -33.5374 -187.913 -1255.19 ENERGY: 330300 6480.1216 12247.1194 5126.3756 258.8034 -113669.6000 1270.8574 2.3918 0.0000 35223.9765 -53059.9544 308.6106 -88283.9309 -52881.3543 309.4538 -12538.6242 -189.1888 454694.4996 -15.3331 -16.4285 SMD 330400 -10.0262 -12.4245 4.62786 0 0 -177.439 PRESSURE: 330400 -11200.1 -262.039 5.48651 -262.039 -11503.9 -165.641 -9.90348 -153.921 -13123.6 GPRESSURE: 330400 1244.75 -82.6562 295.623 -232.558 1384.27 -211.324 169.598 -102.136 -616.198 PRESSAVG: 330400 747.46 -97.757 -86.5398 -97.757 611.928 -183.152 -103.958 -169.325 -1226.44 GPRESSAVG: 330400 747.725 -100.114 -91.5365 -93.9005 609.72 -192.214 -110.695 -166.742 -1225.07 ENERGY: 330400 6448.8199 12168.7359 5073.5678 249.4810 -113879.5969 1533.8389 1.7984 0.0000 35277.7495 -53125.6056 309.0817 -88403.3551 -52950.7302 310.0842 -11942.5390 670.9417 453935.3489 44.3171 44.1245 SMD 330500 -10.355 -12.3057 4.57125 0 0 -173.576 PRESSURE: 330500 -11592.9 -426.554 37.8201 -426.554 -11872 -438.27 26.3208 -430.9 -13312.9 GPRESSURE: 330500 847.208 -198.562 168.697 -135.787 545.753 -109.791 151.499 -390.265 -1074.05 PRESSAVG: 330500 632.769 -181.611 14.1116 -181.611 569.722 -219.496 2.21786 -211.195 -1216.61 GPRESSAVG: 330500 620.535 -175.943 15.7441 -178.364 583.536 -218.68 8.57243 -208.509 -1224.14 ENERGY: 330500 6341.8044 12252.3528 5064.6264 246.2782 -113910.6413 1479.5719 1.2141 0.0000 35356.3376 -53168.4560 309.7702 -88524.7936 -52979.5756 310.4733 -12259.2836 106.3043 455242.3568 -4.7063 -6.6904 SMD 330600 -10.6498 -12.5422 4.68247 0 0 -181.373 PRESSURE: 330600 -11807.6 -110.469 -268.486 -110.469 -11155.4 -353.917 -268.949 -345.642 -13641.6 GPRESSURE: 330600 552.702 -109.489 -80.9506 72.7249 786.244 -143.104 -63.2587 -129.537 -1469.36 PRESSAVG: 330600 531.174 -24.8547 -14.7015 -24.8547 627.434 -209.677 -21.2704 -203.337 -1140.73 GPRESSAVG: 330600 538.634 -29.2709 -24.3806 -25.062 607.788 -210.364 -13.9017 -203.135 -1139.53 ENERGY: 330600 6368.5861 12250.6082 5042.5454 259.0194 -113438.4599 1052.9417 1.5316 0.0000 35371.2647 -53091.9629 309.9010 -88463.2275 -52904.0571 309.5857 -12201.5233 -43.4713 455673.2929 5.9605 2.2960 SMD 330700 -10.5897 -12.4367 4.8771 0 0 -194.965 PRESSURE: 330700 -11786.3 -222.83 -471.945 -222.83 -11611 -161.307 -465.128 -155.26 -13578.7 GPRESSURE: 330700 511.542 -180.46 -261.871 22.6518 585.032 -29.2234 -299.29 -157.747 -1355.35 PRESSAVG: 330700 701.259 -90.7472 -7.51807 -90.7472 621.958 -206.658 -2.7512 -200.673 -1279.03 GPRESSAVG: 330700 699.783 -84.3989 -7.26813 -93.3483 625.441 -198.525 -16.936 -199.546 -1270.7 ENERGY: 330700 6443.4237 12257.3010 5075.6562 247.7086 -113816.3969 1302.1105 2.2639 0.0000 35371.4444 -53116.4886 309.9026 -88487.9330 -52930.3057 309.3898 -12325.3340 -86.2583 454636.1821 14.7302 18.1762 SMD 330800 -10.2963 -12.2269 4.87679 0 0 -195.013 PRESSURE: 330800 -11589.8 -546.436 -184.188 -546.436 -11743.7 -66.5285 -178.508 -66.5144 -13299.4 GPRESSURE: 330800 406.866 -279.74 -73.2586 -338.628 327.703 43.5777 -14.1114 -58.7387 -1155.57 PRESSAVG: 330800 695.196 -87.0941 -37.7605 -87.0941 532.625 -206.462 -33.3603 -202.793 -1279 GPRESSAVG: 330800 699.856 -93.7582 -31.8789 -88.611 535.345 -210.408 -22.8562 -222.134 -1286.58 ENERGY: 330800 6438.0626 12286.8573 5020.2639 256.9299 -113557.9465 1094.9059 1.2118 0.0000 35295.0221 -53164.6929 309.2330 -88459.7150 -52980.5764 309.4716 -12210.9583 -140.3332 455425.8321 -17.0596 -17.1255 SMD 330900 -10.3312 -12.2462 4.81172 0 0 -190.561 PRESSURE: 330900 -11400.8 -161.868 120.131 -161.868 -11474.6 -264.661 119.991 -253.307 -13296.3 GPRESSURE: 330900 832.405 -89.0887 29.7187 -45.7299 552.075 -315.89 187.197 -263.212 -1033.04 PRESSAVG: 330900 607.509 -93.0712 -12.6166 -93.0712 521.32 -196.613 -10.7051 -192.958 -1247.52 GPRESSAVG: 330900 592.936 -93.1755 -20.3262 -86.2874 527.54 -203.708 -13.8832 -176.07 -1232.54 ENERGY: 330900 6330.6629 12198.0229 5107.8235 249.1713 -113589.7957 1199.4689 1.5500 0.0000 35292.2516 -53210.8446 309.2088 -88503.0962 -53025.5194 308.8264 -12057.2015 117.1453 455789.9201 -39.5651 -37.3546 SMD 331000 -10.6568 -12.2681 4.68941 0 0 -182.133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 331000 -11717 -15.2963 -216.218 -15.2963 -11328.1 -248.393 -214.75 -229.038 -13614.8 GPRESSURE: 331000 707.753 -10.0194 -16.5507 -49.1826 839.113 -115.658 3.91059 -336.442 -1294.38 PRESSAVG: 331000 706.775 -118.79 1.17359 -118.79 735.039 -151.728 0.869469 -137.042 -1367.74 GPRESSAVG: 331000 718.93 -126.35 15.6245 -128.759 735.231 -141.546 -6.97883 -140.189 -1370.89 TIMING: 331000 CPU: 7679.12, 0.0231921/step Wall: 7679.12, 0.0231921/step, 36.5211 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 331000 6402.6693 12232.6179 5007.3257 242.5495 -114030.9748 1496.0850 3.1326 0.0000 35385.8720 -53260.7229 310.0290 -88646.5949 -53074.7215 309.5959 -12219.9838 84.1606 454038.4466 24.6904 27.7567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 331000 WRITING COORDINATES TO DCD FILE AT STEP 331000 WRITING COORDINATES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART VELOCITIES SMD 331100 -10.7131 -12.3873 4.65261 0 0 -179.645 PRESSURE: 331100 -11984.6 -389.45 103.8 -389.45 -11473.3 -117.864 100.618 -100.634 -13965.3 GPRESSURE: 331100 448.724 -66.7322 13.6393 38.38 647.858 -162.244 71.973 -362.131 -1468.11 PRESSAVG: 331100 603.848 -145.768 96.9867 -145.768 678.555 -142.336 95.4992 -123.053 -1284.02 GPRESSAVG: 331100 603.911 -131.934 88.13 -138.994 677.877 -148.051 102.11 -123.583 -1290.57 ENERGY: 331100 6382.8673 12253.2501 5050.9297 249.3175 -113458.1084 1034.2524 2.3661 0.0000 35218.5342 -53266.5910 308.5629 -88485.1251 -53080.9236 309.6353 -12474.4002 -123.8427 453795.2092 -0.5380 -2.9286 SMD 331200 -10.4767 -12.1044 4.36137 0 0 -159.48 PRESSURE: 331200 -11650 -83.8842 66.5631 -83.8842 -11582 53.5444 62.948 69.8857 -13474.2 GPRESSURE: 331200 736.199 -20.4477 35.2973 -197.336 829.228 -251.959 31.921 -147.521 -911.26 PRESSAVG: 331200 540.767 -85.1808 61.1349 -85.1808 601.569 -122.61 57.8008 -107.719 -1154.44 GPRESSAVG: 331200 533.893 -93.1046 63.714 -81.0664 600.993 -121.505 57.7677 -112.36 -1157.37 ENERGY: 331200 6510.1844 12223.9243 5045.3217 270.9682 -113447.0296 1076.6350 2.3470 0.0000 35018.2455 -53299.4036 306.8081 -88317.6491 -53111.6109 308.1027 -12235.4278 218.0559 453132.1194 -4.0342 -7.4963 SMD 331300 -10.1859 -11.956 4.72857 0 0 -185.062 PRESSURE: 331300 -11365.3 -77.8122 236.476 -77.8122 -11690 -120.927 241.729 -112.132 -13383.3 GPRESSURE: 331300 885.061 -92.4698 223.625 -231.902 593.115 -211.053 3.93469 -229.008 -1313.12 PRESSAVG: 331300 532.964 -119.977 -6.20093 -119.977 752.539 8.84847 -1.79495 20.9336 -1279.6 GPRESSAVG: 331300 531.821 -118.614 -5.97737 -129.712 759.731 1.83349 5.0543 35.1206 -1276.19 ENERGY: 331300 6379.7515 12264.0305 5035.8575 264.2471 -113365.5519 1022.5810 2.1867 0.0000 35156.3040 -53240.5938 308.0177 -88396.8978 -53053.2882 308.9178 -12146.2100 55.0185 454067.2884 1.9689 5.1225 SMD 331400 -10.519 -12.3634 4.81688 0 0 -191.267 PRESSURE: 331400 -12126.9 220.218 194.056 220.218 -11451.9 -127.936 199.417 -118.139 -12860.7 GPRESSURE: 331400 560.242 69.8653 77.5941 153.989 633.701 -62.9976 118.547 -68.0503 -960.739 PRESSAVG: 331400 505.121 -26.6233 113.677 -26.6233 619.696 -131.541 116.99 -119.92 -1220.06 GPRESSAVG: 331400 515.881 -20.1401 104.799 -32.8039 609.349 -129.96 122.968 -125.176 -1224.97 ENERGY: 331400 6480.1257 12111.0103 5149.3361 250.9260 -113256.6556 1020.1344 1.6568 0.0000 35080.7907 -53162.6755 307.3561 -88243.4663 -52982.1609 308.1032 -12146.5123 77.7347 455028.0327 -31.7487 -33.2476 SMD 331500 -10.5203 -12.2439 4.82031 0 0 -191.575 PRESSURE: 331500 -11825.1 -56.0174 31.5259 -56.0174 -11676.7 -323.148 36.9197 -317.675 -13143.4 GPRESSURE: 331500 593.664 -282.151 -27.5203 -125.49 559.951 -235.244 -18.7651 -195.305 -1273.29 PRESSAVG: 331500 433.974 -71.3295 14.9271 -71.3295 710.112 -126.406 20.3722 -119.493 -1171.42 GPRESSAVG: 331500 432.957 -76.1584 26.2972 -65.9773 713.558 -123.448 3.63008 -116.811 -1169.46 ENERGY: 331500 6483.7488 12261.6307 5133.2291 255.1957 -113726.4742 1307.6615 1.5739 0.0000 35053.8580 -53229.5765 307.1201 -88283.4345 -53047.8084 308.4608 -12215.0623 -39.8908 454793.1289 -9.1130 -7.6470 SMD 331600 -10.0783 -12.1363 4.43947 0 0 -165.185 PRESSURE: 331600 -12387.6 -142.199 67.7425 -142.199 -11697 270.815 65.691 273.723 -13625.3 GPRESSURE: 331600 118.28 -350.093 -4.05484 -480.066 472.984 128.675 -105.796 70.735 -1599.29 PRESSAVG: 331600 576.021 -60.8948 72.9612 -60.8948 701.167 -105.055 78.0216 -100.71 -1197.12 GPRESSAVG: 331600 581.715 -64.3684 61.5141 -57.2555 692.51 -109.345 94.6193 -102.308 -1193.67 ENERGY: 331600 6457.8779 12390.4369 5036.8828 266.7369 -113621.0213 1104.6285 0.7425 0.0000 35111.0202 -53252.6957 307.6209 -88363.7159 -53073.4570 308.7812 -12569.9681 -336.0081 455149.9638 26.6879 26.8532 SMD 331700 -9.55916 -11.8963 4.55568 0 0 -173.328 PRESSURE: 331700 -12424.5 50.7218 2.42629 50.7218 -11718.7 48.1141 -5.53639 52.0528 -13987.7 GPRESSURE: 331700 116.739 -150.587 -72.6565 37.909 392.231 164.482 -8.98568 114.575 -1401.87 PRESSAVG: 331700 573.329 -60.348 16.1921 -60.348 535.909 -52.6472 11.795 -53.1193 -1116.15 GPRESSAVG: 331700 567.559 -57.8669 24.4227 -47.6037 538.379 -55.1434 4.38149 -55.4569 -1112.52 ENERGY: 331700 6414.0143 12166.8763 5067.7562 249.5858 -113566.6920 1062.5320 0.9298 0.0000 35373.9754 -53231.0223 309.9248 -88604.9977 -53036.3167 308.7953 -12710.3024 -297.6347 455346.3035 -2.3047 -2.1951 SMD 331800 -9.78998 -11.5979 4.4719 0 0 -167.577 PRESSURE: 331800 -11826.5 107.667 -74.0271 107.667 -11656.5 -222.01 -76.942 -212.643 -13173.6 GPRESSURE: 331800 501.454 19.2661 -57.9309 46.7314 275.903 -124.886 -57.7763 -52.8653 -916.107 PRESSAVG: 331800 451.861 -49.7489 68.2918 -49.7489 667.821 -98.6526 63.3945 -88.8988 -1195.66 GPRESSAVG: 331800 441.087 -61.1543 63.2706 -62.0233 672.245 -97.6497 70.5137 -87.792 -1198.69 ENERGY: 331800 6459.9633 12227.0906 5096.6143 265.6283 -113681.2535 1314.4494 0.5460 0.0000 35111.7022 -53205.2595 307.6269 -88316.9617 -53022.8289 308.4973 -12218.8857 -46.2498 455117.3840 -25.3258 -28.4515 SMD 331900 -10.2277 -11.8466 4.66394 0 0 -180.988 PRESSURE: 331900 -12205.5 12.8669 442.786 12.8669 -11297.7 207.633 433.028 210.649 -12959.6 GPRESSURE: 331900 272.402 -10.7422 519.15 92.6323 928.32 203.951 291.629 232.392 -765.972 PRESSAVG: 331900 566.024 3.05607 129.317 3.05607 603.338 -106.074 122.739 -98.0575 -1110.94 GPRESSAVG: 331900 573.976 4.9483 135.113 12.835 606.267 -105.53 118.46 -96.0026 -1121.15 ENERGY: 331900 6493.3409 12259.1514 4997.3854 265.9417 -113679.2768 1186.4555 2.6784 0.0000 35277.2768 -53197.0466 309.0776 -88474.3234 -53013.8029 309.2234 -12154.2973 144.9168 456141.9975 19.4733 19.6976 SMD 332000 -10.8186 -12.1308 4.81092 0 0 -191.27 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 332000 -11502.2 -123.522 380.138 -123.522 -11339 -164.166 359.551 -157.62 -12607.4 GPRESSURE: 332000 863.782 -36.7267 335.614 -103.559 773.914 -207.329 252.543 -28.0282 -523.09 PRESSAVG: 332000 572.759 -11.0909 131.161 -11.0909 471.849 -61.1553 117.732 -56.8734 -1079.59 GPRESSAVG: 332000 568.537 5.2223 124.973 -9.68856 474.254 -66.4457 109.207 -59.6713 -1068.52 TIMING: 332000 CPU: 7702.22, 0.0231012/step Wall: 7702.22, 0.0231012/step, 36.3715 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 332000 6325.7981 12402.2096 4978.2735 277.9994 -113851.1378 1577.4783 3.1739 0.0000 35067.1654 -53219.0397 307.2367 -88286.2051 -53035.0045 309.1644 -11816.1973 371.5351 454864.0833 -11.6596 -8.5757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 332000 WRITING COORDINATES TO DCD FILE AT STEP 332000 WRITING COORDINATES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART VELOCITIES SMD 332100 -10.7286 -12.5086 4.69041 0 0 -182.967 PRESSURE: 332100 -11473 -55.2742 270.44 -55.2742 -11664.2 27.2791 262.012 38.3043 -13110.7 GPRESSURE: 332100 685.788 104.402 233.196 -22.4721 391.315 108.186 263.899 35.0297 -1185.78 PRESSAVG: 332100 695.014 -18.3371 198.565 -18.3371 511.312 -103.652 186.545 -93.4688 -1175.06 GPRESSAVG: 332100 693.75 -25.352 199.156 -30.6905 512.42 -103.836 181.425 -88.1471 -1176.76 ENERGY: 332100 6339.9132 12240.3445 5025.7485 266.4706 -113762.0942 1355.0479 2.3416 0.0000 35193.9796 -53338.2483 308.3478 -88532.2278 -53147.8146 308.8206 -12082.6666 -36.2255 455119.7042 10.4221 9.8034 SMD 332200 -10.6655 -12.5509 4.27034 0 0 -153.85 PRESSURE: 332200 -12358.3 68.7046 272.678 68.7046 -11742 -185.818 269.268 -171.931 -13567.9 GPRESSURE: 332200 -58.9952 219.332 78.5115 260.918 147.692 -80.1275 -37.706 -117.193 -1624.98 PRESSAVG: 332200 637.172 -10.7831 208.598 -10.7831 531.543 -99.5123 206.182 -86.6933 -1115.62 GPRESSAVG: 332200 635.898 -18.0854 215.342 -0.930829 525.834 -88.9954 212.088 -97.5346 -1110.49 ENERGY: 332200 6405.3833 12234.3688 4995.0885 253.6323 -113325.3317 1074.0491 2.6096 0.0000 35027.1659 -53333.0343 306.8862 -88360.2002 -53151.4413 308.5322 -12556.0815 -512.0961 454958.9645 17.6999 17.0815 LDB: ============= START OF LOAD BALANCING ============== 7751.3 LDB: ============== END OF LOAD BALANCING =============== 7751.3 SMD 332300 -10.8708 -12.8393 4.43956 0 0 -165.677 PRESSURE: 332300 -11784 181.398 447.391 181.398 -11299.6 -4.41192 445.609 6.10835 -12878.1 GPRESSURE: 332300 852.971 59.4626 142.649 100.962 846.003 20.4922 80.5383 246.243 -978.487 PRESSAVG: 332300 533.708 14.7139 191.085 14.7139 605.548 -144.66 190.568 -130.96 -1127.77 GPRESSAVG: 332300 551.633 21.894 184.142 20.3069 607.28 -145.427 186.023 -122.167 -1129.96 ENERGY: 332300 6375.0713 12190.4738 5032.6763 238.6804 -113448.5094 1074.2177 1.7079 0.0000 35178.1329 -53357.5492 308.2089 -88535.6820 -53175.9537 308.5957 -11987.2256 240.1625 454016.2985 3.8302 9.6528 LDB: ============= START OF LOAD BALANCING ============== 7753.63 LDB: TIME 7753.63 LOAD: AVG 1.53886 MAX 1.58738 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25922 LDB: TIME 7753.63 LOAD: AVG 1.53886 MAX 1.58738 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25922 LDB: ============== END OF LOAD BALANCING =============== 7753.63 SMD 332400 -10.8212 -12.59 4.76647 0 0 -188.46 PRESSURE: 332400 -11990.6 -289.254 7.39254 -289.254 -11613.6 -278.053 4.86165 -266.278 -13237.6 GPRESSURE: 332400 746.928 -199.528 -95.6535 -84.2658 377.476 -93.0285 -94.1907 97.6498 -1074.28 PRESSAVG: 332400 527.489 -22.8815 113.365 -22.8815 421.148 -203.555 110.173 -192.773 -931.189 GPRESSAVG: 332400 515.89 -30.0354 120.921 -24.4452 418.93 -205.298 106.737 -180.567 -932.527 ENERGY: 332400 6510.8416 12184.0302 4985.3540 257.0779 -113479.1812 1048.1022 2.0758 0.0000 35216.4103 -53275.2891 308.5443 -88491.6994 -53094.5865 308.4344 -12280.6113 16.7098 454257.6522 5.8161 0.7643 SMD 332500 -10.7197 -11.9011 4.83477 0 0 -193.275 PRESSURE: 332500 -11664.2 -178.181 174.6 -178.181 -11852.3 -319.956 180.036 -302.693 -13191.6 GPRESSURE: 332500 778.495 5.46629 71.7544 -125.41 328.532 -66.0295 -12.2209 -64.7675 -1064.96 PRESSAVG: 332500 543.051 -28.7218 149.669 -28.7218 443.145 -143.206 151.178 -126.925 -1090.42 GPRESSAVG: 332500 545.745 -32.5308 138.809 -42.7699 453.655 -139.003 145.69 -139.677 -1092.28 ENERGY: 332500 6396.0711 12208.6527 5029.5869 243.6848 -113393.0201 1135.9569 3.3987 0.0000 35142.7520 -53232.9169 307.8989 -88375.6689 -53044.9828 309.1764 -12236.0615 14.0234 455166.4883 -34.7426 -30.9614 SMD 332600 -9.7778 -11.4625 5.19557 0 0 -218.412 PRESSURE: 332600 -11782.5 -390.746 172.977 -390.746 -11725.7 -588.889 181.439 -578.742 -13706.9 GPRESSURE: 332600 427.943 -167.161 -23.8146 -96.1459 550.885 -156.743 69.2279 -267.966 -1164.66 PRESSAVG: 332600 537.446 -92.879 181.826 -92.879 508.161 -126.538 192.506 -111.525 -1141.27 GPRESSAVG: 332600 535.632 -86.2169 182.038 -84.733 504.437 -121.461 206.459 -116.364 -1149.75 ENERGY: 332600 6374.0615 12228.0509 5008.2024 256.0935 -113723.4510 1187.9226 2.6834 0.0000 35418.6851 -53247.7514 310.3165 -88666.4366 -53061.7436 308.4336 -12405.0367 -61.9442 455348.8864 -31.8878 -36.5593 SMD 332700 -9.89048 -11.0929 4.97594 0 0 -203.222 PRESSURE: 332700 -11348.3 -15.8491 234.587 -15.8491 -11501.1 -838.134 241.295 -832.247 -13650.2 GPRESSURE: 332700 743.782 -53.8324 111.284 3.30596 761.413 -581.472 157.215 -227.437 -1100.6 PRESSAVG: 332700 571.886 -147.5 108.141 -147.5 554.698 -296.252 109.248 -289.474 -1083.12 GPRESSAVG: 332700 572.875 -138.853 114.647 -162.439 551.959 -309.711 105.901 -280.484 -1070.98 ENERGY: 332700 6416.1864 12179.0923 5045.9497 251.2310 -113617.8058 1311.5925 2.0009 0.0000 35146.9269 -53264.8261 307.9355 -88411.7531 -53080.3145 308.4931 -12166.5522 134.8636 455308.2962 14.4870 17.9527 SMD 332800 -9.67596 -11.4498 4.85931 0 0 -195.188 PRESSURE: 332800 -11635 167.882 615.631 167.882 -11908 -495.999 614.487 -484.758 -13436.6 GPRESSURE: 332800 507.782 -125.544 285.338 -105.504 354.689 -326.908 294.54 -243.991 -1221.92 PRESSAVG: 332800 575.27 -120.425 162.95 -120.425 570.627 -282.131 167.55 -275.893 -1195.54 GPRESSAVG: 332800 579.164 -135.309 169.066 -108.261 569.413 -280.357 163.332 -274.389 -1195.16 ENERGY: 332800 6402.0909 12289.8959 5052.4557 237.8296 -113540.8764 1278.1099 0.8839 0.0000 35075.8928 -53203.7176 307.3132 -88279.6104 -53015.4263 309.0357 -12326.5365 -119.8161 455757.5826 -16.5477 -15.5280 SMD 332900 -9.55619 -12.161 4.54854 0 0 -173.665 PRESSURE: 332900 -11795.7 486.036 372.119 486.036 -11658.7 42.4023 375.743 57.4013 -13503.7 GPRESSURE: 332900 655.953 137.866 13.3717 142.28 652.716 147.876 107.513 160.354 -1314.64 PRESSAVG: 332900 606.82 -50.1188 110.543 -50.1188 560.956 -231.986 110.453 -219.158 -1127.34 GPRESSAVG: 332900 608.16 -45.1539 103.998 -66.8558 557.403 -224.54 120.28 -228.098 -1129.38 ENERGY: 332900 6504.4557 12247.5077 5014.1497 252.6511 -113608.8934 1384.7426 1.3449 0.0000 35105.0407 -53099.0008 307.5685 -88204.0415 -52908.7897 308.7326 -12319.3825 -1.9907 456074.2745 13.4773 12.0620 SMD 333000 -9.83563 -12.0034 4.54365 0 0 -173.395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 333000 -12021.1 -345.67 -110.257 -345.67 -11819.8 -180.707 -106.358 -171.959 -13645.3 GPRESSURE: 333000 428.694 -237.675 -6.63642 -175.985 488.026 43.672 -233.233 5.89216 -1623.72 PRESSAVG: 333000 620.736 -62.0513 152.351 -62.0513 567.373 -110.072 157.129 -97.5799 -1099.34 GPRESSAVG: 333000 615.026 -61.9289 159.567 -48.948 570.993 -124.172 149.271 -87.8215 -1106.3 TIMING: 333000 CPU: 7725.5, 0.0232794/step Wall: 7725.5, 0.0232794/step, 36.6456 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 333000 6434.7699 12155.6333 5032.8801 228.9880 -113573.5332 1377.2617 2.3432 0.0000 35204.7423 -53136.9147 308.4421 -88341.6571 -52953.6769 308.7874 -12495.3912 -235.6652 456279.8568 29.5891 26.5734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 333000 WRITING COORDINATES TO DCD FILE AT STEP 333000 WRITING COORDINATES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART VELOCITIES SMD 333100 -9.7983 -11.9236 4.45759 0 0 -167.486 PRESSURE: 333100 -11277.1 362.265 18.6696 362.265 -11440.2 -223.319 23.7393 -212.209 -12851.5 GPRESSURE: 333100 956.43 184.616 -18.3146 69.882 702.746 -201.257 58.5442 -212.109 -829.342 PRESSAVG: 333100 660.474 -28.1601 89.3662 -28.1601 467.882 -96.4956 95.0969 -84.4919 -1197.5 GPRESSAVG: 333100 656.862 -25.2935 83.0283 -27.7272 460.459 -91.855 101.861 -80.5921 -1194.33 ENERGY: 333100 6388.2578 12168.3161 5033.6980 242.3279 -113558.3799 1460.3197 1.4984 0.0000 35185.7007 -53078.2614 308.2752 -88263.9621 -52898.9761 308.2184 -11856.2653 276.6112 455975.0065 -23.0476 -25.6694 SMD 333200 -10.4081 -12.2136 4.50192 0 0 -170.635 PRESSURE: 333200 -11560 -0.0249078 71.414 -0.0249078 -11693.9 -170.149 67.9225 -149.943 -13121.2 GPRESSURE: 333200 924.807 -143.284 85.3394 -124.903 511.892 -209.652 75.335 -287.071 -1163.89 PRESSAVG: 333200 580.834 -139.607 80.1844 -139.607 401.645 -124.97 79.8933 -111.56 -987.335 GPRESSAVG: 333200 589.224 -138.089 79.9509 -133.471 396.418 -120.573 77.8763 -120.668 -988.53 ENERGY: 333200 6388.2724 12222.3487 4988.0410 248.9376 -113535.5889 1398.9132 1.5774 0.0000 35271.8261 -53015.6725 309.0298 -88287.4985 -52836.1582 308.9335 -12125.0396 90.9360 455228.6918 -1.6186 -0.9629 SMD 333300 -11.0062 -12.8225 4.56403 0 0 -175.019 PRESSURE: 333300 -11624.7 -249.914 -187.929 -249.914 -11541.8 -251.317 -188.499 -231.264 -13290.3 GPRESSURE: 333300 647.15 -2.02704 -97.2705 -138.107 367.703 -169.451 -193.57 -64.5046 -1194.27 PRESSAVG: 333300 593.324 -68.305 -2.7557 -68.305 449.108 -164.016 -6.29123 -140.649 -936.582 GPRESSAVG: 333300 584.164 -63.9053 -10.2698 -73.8499 458.287 -160.264 -5.578 -140.005 -935.49 ENERGY: 333300 6451.9084 12406.3397 5036.7290 255.6085 -113226.4015 1004.1877 2.5427 0.0000 35012.0657 -53057.0197 306.7539 -88069.0853 -52870.5166 308.3436 -12152.2324 -59.8048 455859.3639 35.2832 35.6536 SMD 333400 -10.6691 -12.3423 4.59362 0 0 -177.145 PRESSURE: 333400 -11670.5 13.7935 31.357 13.7935 -11540.6 -76.3553 30.4806 -71.9505 -12588.2 GPRESSURE: 333400 905.586 -80.7498 -11.2814 61.369 596.606 -127.619 77.6565 -3.1175 -685.023 PRESSAVG: 333400 593.477 -138.189 42.7994 -138.189 434.909 -33.2826 43.7741 -22.0225 -1005.89 GPRESSAVG: 333400 597.758 -140.851 36.6869 -145.228 430.397 -34.3059 43.5192 -24.8305 -998.265 ENERGY: 333400 6428.7616 12215.9503 5084.1336 244.2372 -113796.7981 1422.7958 2.9387 0.0000 35319.6537 -53078.3271 309.4488 -88397.9808 -52895.8866 308.9735 -11933.0686 272.3897 455003.6960 7.4992 9.9635 SMD 333500 -10.4155 -11.711 4.57204 0 0 -175.715 PRESSURE: 333500 -11798.7 -159.109 70.0724 -159.109 -11723.6 187.918 77.0805 199.319 -12871.8 GPRESSURE: 333500 442.228 -102.428 57.8236 -87.5932 309.193 11.5372 75.3439 90.9515 -967.313 PRESSAVG: 333500 709.753 -56.75 89.4308 -56.75 471.925 -26.6966 93.1321 -18.1594 -1068.03 GPRESSAVG: 333500 702.024 -62.4751 94.8924 -50.8635 481.148 -32.2649 90.2489 -23.5802 -1068.92 ENERGY: 333500 6443.0194 12203.7848 5044.0173 260.4317 -113679.1657 1405.1635 2.0164 0.0000 35180.7849 -53139.9478 308.2322 -88320.7326 -52958.3026 308.9090 -12131.3637 -71.9644 455317.8080 37.8831 38.0828 SMD 333600 -10.5484 -11.6489 4.92446 0 0 -200.27 PRESSURE: 333600 -11486 -234.329 314.5 -234.329 -11551.8 90.5852 320.796 104.475 -12998.1 GPRESSURE: 333600 840.625 -231.201 171.423 -90.0805 638.984 -75.0686 179.595 201.701 -875.276 PRESSAVG: 333600 635.215 -182.834 138.163 -182.834 355.015 -67.0065 143.109 -53.7811 -1061.48 GPRESSAVG: 333600 640.954 -185.795 136.73 -184.79 349.062 -65.2488 143.092 -52.5122 -1061.31 ENERGY: 333600 6404.0429 12176.5659 5061.6273 256.2858 -113677.0951 1327.0149 1.8097 0.0000 35268.1384 -53181.6101 308.9975 -88449.7485 -52999.8608 308.7651 -12011.9795 201.4444 453828.1651 -23.7504 -23.7648 SMD 333700 -10.1572 -12.4698 4.82622 0 0 -193.515 PRESSURE: 333700 -11000.6 78.4275 197.106 78.4275 -11952.4 -80.0514 202.706 -72.6679 -13655.5 GPRESSURE: 333700 1013.53 157.082 167.004 78.3041 223.986 12.2655 216.347 -17.5225 -1304.44 PRESSAVG: 333700 703.837 -62.9671 134.547 -62.9671 478.509 -85.6356 139.622 -77.9416 -1112.16 GPRESSAVG: 333700 701.581 -56.6387 143.736 -61.0273 488.255 -80.7539 129.166 -75.0185 -1105.37 ENERGY: 333700 6399.4887 12345.2874 5096.6775 234.3406 -113347.9950 990.8553 1.2271 0.0000 35080.3210 -53199.7975 307.3520 -88280.1185 -53015.0458 309.0416 -12202.8355 -22.3072 455023.0818 23.3947 28.1569 SMD 333800 -9.94109 -12.9911 5.03216 0 0 -207.892 PRESSURE: 333800 -12084.5 42.5914 272.644 42.5914 -12120.5 -462.366 280.853 -455.366 -13532.6 GPRESSURE: 333800 251.938 -121.557 219.743 44.2522 -0.253121 -264.339 460.621 -372.488 -1450.64 PRESSAVG: 333800 647.314 30.0132 3.32109 30.0132 466.05 -99.3894 11.4384 -89.9858 -1131.57 GPRESSAVG: 333800 646.407 34.4321 -2.01547 21.634 467.204 -101.356 24.4287 -92.8431 -1137.48 ENERGY: 333800 6415.1135 12210.8504 5014.2492 262.3718 -113330.8338 915.1705 1.3952 0.0000 35277.8813 -53233.8019 309.0829 -88511.6833 -53047.3776 309.0526 -12579.1891 -399.6511 455028.0084 -6.0685 -7.9569 SMD 333900 -10.5146 -12.7841 4.91069 0 0 -199.522 PRESSURE: 333900 -11370.4 -103.781 144.461 -103.781 -11690.4 33.7407 146.686 49.1284 -13582.5 GPRESSURE: 333900 1072.61 11.9162 246.16 70.7316 562.634 -123.243 98.6392 -50.1349 -1262.64 PRESSAVG: 333900 669.518 -44.4912 69.9922 -44.4912 554.783 -52.7482 73.8557 -41.3889 -1230.2 GPRESSAVG: 333900 679.364 -48.5502 75.0424 -43.0983 547.041 -58.0027 75.7577 -46.5466 -1238.9 ENERGY: 333900 6352.6505 12282.1774 5045.1236 239.8550 -113574.9822 1181.6512 1.1258 0.0000 35215.4409 -53256.9578 308.5358 -88472.3987 -53069.0611 308.9250 -12214.4141 124.2039 453705.6229 -1.9663 -4.1636 SMD 334000 -10.7872 -12.8644 4.74328 0 0 -187.96 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 334000 -12157.7 -59.2702 -111.052 -59.2702 -12312.2 -440.018 -107.36 -437.308 -13193.5 GPRESSURE: 334000 432.412 -68.9874 -83.3855 -324.82 526.423 -631.902 112.683 -425.621 -661.735 PRESSAVG: 334000 686.063 -199.631 42.5526 -199.631 486.251 -45.6506 44.883 -38.3299 -1215.97 GPRESSAVG: 334000 681.137 -204.481 33.2671 -191.937 490.75 -36.7822 39.8989 -39.4812 -1201.38 TIMING: 334000 CPU: 7748.8, 0.0232971/step Wall: 7748.8, 0.0232971/step, 36.667 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 334000 6367.9362 12223.8057 4993.8719 253.4460 -113743.1394 1306.4325 1.0560 0.0000 35359.6324 -53236.9586 309.7991 -88596.5910 -53048.1416 309.1030 -12554.4506 99.0331 454116.9303 -14.5510 -9.8323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 334000 WRITING COORDINATES TO DCD FILE AT STEP 334000 WRITING COORDINATES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART VELOCITIES SMD 334100 -10.4644 -12.8561 4.44671 0 0 -167.424 PRESSURE: 334100 -12122.4 67.5879 -133.626 67.5879 -11917.3 59.2664 -135.431 69.9372 -13592.9 GPRESSURE: 334100 610.132 -140.415 -107.023 -1.04416 502.978 -86.8363 -204.788 -81.3389 -1247.48 PRESSAVG: 334100 678.093 -153.536 38.7044 -153.536 553.7 -139.699 37.7266 -131.444 -1216.84 GPRESSAVG: 334100 674.285 -159.604 49.6948 -145.226 547.217 -145.498 39.8735 -119.172 -1224.32 ENERGY: 334100 6365.7762 12222.6475 5045.8086 250.5606 -113714.0290 1280.5405 2.1140 0.0000 35289.8515 -53256.7300 309.1877 -88546.5815 -53065.5009 308.6118 -12544.2020 -44.7915 454291.7156 4.9842 -0.9387 SMD 334200 -10.3882 -12.8048 4.80882 0 0 -192.653 PRESSURE: 334200 -12283.5 -249.867 -94.5383 -249.867 -12184 -61.8974 -94.2422 -39.9833 -13959.9 GPRESSURE: 334200 -25.8706 -411.095 98.967 -453.969 63.3404 31.8377 56.0987 -114.467 -1875.22 PRESSAVG: 334200 622.012 -106.894 44.9237 -106.894 613.219 -91.8682 43.5693 -76.3443 -1196.92 GPRESSAVG: 334200 618.274 -87.4996 36.4183 -122.386 612.218 -90.8279 43.1453 -87.0849 -1201.04 ENERGY: 334200 6461.9139 12221.4727 5076.0376 259.0087 -113397.6240 976.6535 2.6519 0.0000 35144.5642 -53255.3214 307.9148 -88399.8856 -53075.2998 308.7793 -12809.1429 -612.5822 455655.1429 12.7693 9.8179 SMD 334300 -9.80314 -12.4996 4.54465 0 0 -174.368 PRESSURE: 334300 -11517.6 -1.26388 386.759 -1.26388 -11243.5 -285.084 396.078 -260.482 -12997.8 GPRESSURE: 334300 760.939 -224.138 366.751 -91.3729 547.876 -54.2684 413.274 -122.877 -882.017 PRESSAVG: 334300 605.114 -135.363 65.0634 -135.363 516.554 55.0519 71.0866 76.1174 -1176.11 GPRESSAVG: 334300 607.21 -142.703 66.3605 -123.267 517.343 60.6621 71.7122 84.905 -1173.2 ENERGY: 334300 6364.7155 12171.9963 5043.6702 236.0554 -113699.8460 1198.5218 2.4226 0.0000 35399.0929 -53283.3712 310.1448 -88682.4641 -53100.7495 308.9305 -11919.6328 142.2661 455240.3475 -18.1458 -16.2145 SMD 334400 -9.56481 -12.2602 4.64902 0 0 -181.689 PRESSURE: 334400 -11558.8 192.143 20.0602 192.143 -11990.3 -330.73 19.6186 -301.878 -13014.3 GPRESSURE: 334400 462.181 5.89085 28.7179 -45.7741 -150.298 -215.792 -64.61 -362.828 -1175.82 PRESSAVG: 334400 651.332 -96.5445 67.4595 -96.5445 448.008 -77.7312 69.893 -51.7921 -1100.32 GPRESSAVG: 334400 655.288 -101.155 71.3311 -95.377 448.901 -79.0079 61.2596 -60.8144 -1099.3 ENERGY: 334400 6538.6455 12255.6446 5063.5131 247.2675 -113513.7871 865.6899 2.8528 0.0000 35243.3940 -53296.7797 308.7807 -88540.1737 -53114.9496 309.0811 -12187.8336 -287.9782 454557.3673 -0.3269 1.6285 SMD 334500 -9.55835 -12.608 4.97183 0 0 -204.187 PRESSURE: 334500 -11383.9 -55.665 56.5967 -55.665 -11486.3 -443.609 49.0119 -420.262 -12286.6 GPRESSURE: 334500 810.167 -63.6242 -44.5748 -96.6208 677.934 -203.707 182.284 -232.857 -331.361 PRESSAVG: 334500 641.561 -122.872 46.1139 -122.872 452.25 -212.163 41.131 -187.554 -1058.32 GPRESSAVG: 334500 640.675 -126.089 37.5909 -125.692 463.192 -211.06 48.3728 -182.606 -1052.43 ENERGY: 334500 6418.9242 12206.8336 5049.8224 243.3131 -113731.3560 1155.9792 2.1403 0.0000 35259.3270 -53395.0161 308.9203 -88654.3431 -53212.5162 309.3828 -11718.9497 385.5799 453333.1982 11.8299 17.1470 SMD 334600 -9.71018 -12.7336 4.78549 0 0 -191.31 PRESSURE: 334600 -11890.4 -196.209 -190.309 -196.209 -12129 57.2704 -188.072 78.6015 -13343.5 GPRESSURE: 334600 490.671 -193.277 -120.985 -37.3221 375.896 153.152 175.15 36.7177 -1188.98 PRESSAVG: 334600 533.958 -127.966 -24.2705 -127.966 306.067 -33.3624 -26.1923 -12.5971 -822.367 GPRESSAVG: 334600 543.412 -127.037 -20.9602 -132.02 311.768 -41.0648 -29.9366 -6.69147 -831.014 ENERGY: 334600 6439.2643 12243.5080 5028.6280 283.4176 -113343.1323 958.9495 1.5062 0.0000 34994.8563 -53393.0024 306.6032 -88387.8587 -53209.1431 308.4596 -12454.2986 -107.4700 455466.1153 5.8858 8.0554 SMD 334700 -10.3362 -12.6129 4.79652 0 0 -192.145 PRESSURE: 334700 -12197.5 -484.523 438.645 -484.523 -12777 336.286 438.385 352.207 -13429.8 GPRESSURE: 334700 536.96 -244.043 367.488 -334.449 -302.562 312.382 451.82 137.099 -946.357 PRESSAVG: 334700 714.449 -114.733 126.877 -114.733 429.128 -74.7615 128.5 -56.1399 -1119.66 GPRESSAVG: 334700 702.432 -102.169 130.399 -114.956 425.037 -77.6992 135.045 -64.8621 -1121.52 ENERGY: 334700 6487.4250 12275.5230 5036.6861 242.0577 -113519.0243 1110.2563 1.3026 0.0000 35047.2397 -53318.5338 307.0621 -88365.7735 -53140.6542 308.1666 -12801.4196 -237.3201 454346.0016 7.9715 1.9844 SMD 334800 -10.5982 -12.4807 4.99678 0 0 -206.129 PRESSURE: 334800 -11761.4 -257.547 94.0094 -257.547 -11990.1 -122.646 103.46 -108.87 -13213.6 GPRESSURE: 334800 727.788 -58.12 128.193 -194.151 762.869 43.3389 246.057 -109.797 -824.171 PRESSAVG: 334800 606.726 -100.923 27.8694 -100.923 450.128 70.4644 32.6615 85.4188 -1012.46 GPRESSAVG: 334800 610.242 -113.728 24.9663 -92.8802 441.27 76.9774 30.5906 94.9662 -1010.73 ENERGY: 334800 6463.3861 12263.2032 5096.6971 259.5476 -113566.3460 1114.4548 1.4932 0.0000 35030.3356 -53337.2285 306.9140 -88367.5641 -53150.2198 308.6564 -12321.7138 222.1621 455182.5547 14.7971 13.5932 SMD 334900 -10.4359 -12.132 4.87691 0 0 -197.87 PRESSURE: 334900 -11265.6 -76.0933 105.416 -76.0933 -11974.5 -206.619 111.829 -198.358 -13231.9 GPRESSURE: 334900 1020.59 3.39652 156.242 -85.4388 794.403 -146.232 251.245 91.0372 -795.108 PRESSAVG: 334900 599.695 -62.38 72.2474 -62.38 414.79 -150.355 79.4771 -139.812 -1109.51 GPRESSAVG: 334900 592.185 -69.8279 79.1795 -75.2869 415.136 -153.427 76.6223 -138.933 -1112.35 ENERGY: 334900 6495.5386 12152.1289 5063.7005 238.5910 -113876.9051 1497.3276 1.0648 0.0000 35092.4960 -53336.0576 307.4586 -88428.5536 -53146.2195 308.4585 -12157.3359 339.9608 455096.2199 -31.6739 -35.0107 SMD 335000 -9.74175 -12.2627 4.98243 0 0 -205.271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 335000 -11948.7 -181.347 28.9386 -181.347 -12174.5 -324.959 35.7719 -320.246 -13307.8 GPRESSURE: 335000 111.355 -126.143 72.4825 22.771 94.0973 72.7531 287.474 -54.5698 -1529.87 PRESSAVG: 335000 564.987 -74.6097 55.1345 -74.6097 555.912 -52.6991 62.9415 -44.1831 -1133.63 GPRESSAVG: 335000 572.773 -72.0524 51.4235 -70.3708 546.731 -50.5178 67.1132 -48.9809 -1139.79 TIMING: 335000 CPU: 7771.97, 0.0231668/step Wall: 7771.97, 0.0231668/step, 36.4556 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 335000 6447.3302 12369.9285 5005.5640 243.4031 -113585.1636 1144.8171 0.8581 0.0000 35143.0272 -53230.2354 307.9013 -88373.2626 -53046.5924 308.5230 -12476.9842 -441.4716 456585.4475 -4.2431 -6.7625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 WRITING COORDINATES TO DCD FILE AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES SMD 335100 -9.77426 -12.3938 5.02936 0 0 -208.601 PRESSURE: 335100 -11596.4 -286.105 -49.1647 -286.105 -11984 -90.3979 -27.7471 -85.8029 -12902.8 GPRESSURE: 335100 470.886 -90.188 -102.326 -194.421 396.305 -94.7168 47.7422 93.0912 -1222.4 PRESSAVG: 335100 553.242 -156.434 125.012 -156.434 577.852 -45.3594 140.08 -40.2852 -1138.63 GPRESSAVG: 335100 556.649 -137.988 131.787 -154.589 579.395 -52.3439 138.504 -31.9153 -1134.28 ENERGY: 335100 6415.9485 12184.4338 5008.5630 254.1294 -113557.5340 1130.4564 1.5557 0.0000 35301.2516 -53261.1956 309.2876 -88562.4471 -53071.9275 308.7709 -12161.0805 -118.4042 456710.5236 -2.5110 0.5870 SMD 335200 -9.90689 -12.629 5.10979 0 0 -214.259 PRESSURE: 335200 -11772.6 -268.955 -192.676 -268.955 -11342.8 238.582 -178.856 241.056 -12795.4 GPRESSURE: 335200 421.769 39.8729 -18.7175 -67.1098 937.243 -27.6338 -33.8693 -23.9326 -967.125 PRESSAVG: 335200 585.258 -174.633 -0.573676 -174.633 502.922 56.1391 18.3309 61.1521 -1130.67 GPRESSAVG: 335200 583.832 -186.734 -13.4672 -169.26 513.79 55.4743 20.8427 57.6258 -1128.14 ENERGY: 335200 6423.8178 12269.2905 5024.7527 242.8003 -113796.0091 1356.2106 0.9080 0.0000 35138.4303 -53339.7988 307.8611 -88478.2292 -53151.8475 308.7946 -11970.2835 130.6289 455315.3033 -14.1634 -10.1728 SMD 335300 -9.76133 -12.6279 4.75804 0 0 -189.889 PRESSURE: 335300 -11546.7 -126.185 -67.8008 -126.185 -11712.7 411.515 -45.6765 402.173 -13013.4 GPRESSURE: 335300 897.062 -117.882 -30.9072 20.7562 728.095 273.768 101.073 338.339 -1075.38 PRESSAVG: 335300 699.911 -131.194 42.5048 -131.194 496.832 50.2178 58.102 47.9694 -1149.43 GPRESSAVG: 335300 707.47 -135.213 47.0198 -138.558 489.832 54.6562 67.8986 43.9221 -1145.58 ENERGY: 335300 6460.6720 12164.3858 5013.6292 260.9346 -113792.1052 1306.2746 1.8061 0.0000 35251.5714 -53332.8315 308.8523 -88584.4029 -53148.5863 309.0529 -12090.8954 183.2585 454855.9422 15.7695 17.2423 SMD 335400 -10.0475 -12.723 4.62792 0 0 -180.918 PRESSURE: 335400 -12090.6 -287.939 -8.02673 -287.939 -11416.8 316.139 13.997 319.859 -13135.4 GPRESSURE: 335400 399.992 -436.645 122.252 -186.821 717.087 -94.8527 175.168 27.7726 -1297.2 PRESSAVG: 335400 549.557 -202.366 25.0795 -202.366 555.947 -13.3279 46.2786 -16.8027 -1114.22 GPRESSAVG: 335400 540.197 -195.407 25.7668 -204.428 553.437 -14.3675 39.2862 -6.78267 -1112.79 ENERGY: 335400 6450.8228 12251.0159 4990.2392 252.5438 -113287.6026 952.6518 1.8319 0.0000 35008.9244 -53379.5729 306.7264 -88388.4973 -53193.4511 308.2159 -12214.2699 -60.0418 456002.8382 -2.9040 -6.3856 SMD 335500 -10.3043 -12.6605 4.89979 0 0 -199.877 PRESSURE: 335500 -11587.9 -36.7186 322.323 -36.7186 -12371.8 305.984 335.536 311.621 -13484.9 GPRESSURE: 335500 669.488 -165.757 435.34 -159.194 -94.0678 67.7797 216.243 48.5823 -1611.21 PRESSAVG: 335500 534.812 -162.297 101.292 -162.297 473.033 12.6752 117.377 16.0356 -1007.62 GPRESSAVG: 335500 528.552 -165.932 99.23 -157.135 473.383 14.2191 112.299 4.24516 -1004.53 ENERGY: 335500 6457.6408 12242.9116 5048.2188 234.1866 -113252.4838 918.2427 1.3848 0.0000 35128.3357 -53221.5628 307.7726 -88349.8985 -53028.7830 308.4585 -12481.5154 -345.2641 455927.4191 0.0756 -0.8655 SMD 335600 -10.2662 -12.6079 5.0254 0 0 -208.674 PRESSURE: 335600 -11669.8 -403.651 41.5429 -403.651 -11444.5 177.104 50.5528 187.947 -13356.1 GPRESSURE: 335600 620.366 -350.364 178.287 -424.325 434.468 40.8651 111.61 -106.613 -1264.27 PRESSAVG: 335600 703.136 -74.9144 57.6806 -74.9144 515.074 -23.8842 67.4199 -13.1362 -1137.82 GPRESSAVG: 335600 701.465 -71.1556 64.6096 -73.2238 516.793 -16.3018 70.6814 -1.1156 -1140.58 ENERGY: 335600 6489.7155 12254.5510 5093.4281 269.5282 -113890.4390 1279.5587 1.1939 0.0000 35171.5404 -53330.9234 308.1512 -88502.4638 -53145.9260 308.8459 -12156.7984 -69.8123 454127.6046 26.7980 25.8930 SMD 335700 -10.2286 -12.5451 4.69991 0 0 -186.128 PRESSURE: 335700 -11520.3 -67.8979 -283.363 -67.8979 -11242.7 363.457 -275.972 368.514 -13815.9 GPRESSURE: 335700 623.821 49.2927 -131.912 -24.6759 719.108 232.517 -28.5892 136.994 -1354.75 PRESSAVG: 335700 601.746 -83.6546 -23.3692 -83.6546 533.206 44.7724 -14.1248 54.6032 -1103.32 GPRESSAVG: 335700 606.923 -89.8296 -23.61 -86.7313 533.203 41.1107 -11.4873 57.4998 -1093.83 ENERGY: 335700 6436.8437 12145.4548 5068.2045 257.6093 -113950.8250 1294.4603 0.9171 0.0000 35297.9795 -53449.3558 309.2589 -88747.3352 -53256.4472 309.2036 -12192.9439 -3.9401 454309.7602 10.5444 15.4308 SMD 335800 -10.1286 -12.2334 4.72896 0 0 -188.216 PRESSURE: 335800 -11192 -110.856 -403.603 -110.856 -11373.9 -390.608 -399.102 -387.338 -13371.6 GPRESSURE: 335800 737.523 -159.709 -276.66 -55.9 707.899 -62.8547 -206.465 -61.1249 -976.726 PRESSAVG: 335800 672.114 -98.2599 -57.1312 -98.2599 478.308 -93.824 -51.3622 -91.8801 -1156.88 GPRESSAVG: 335800 674.032 -84.2575 -58.9154 -97.2826 487.17 -91.215 -60.1958 -96.6851 -1165.69 ENERGY: 335800 6492.9767 12264.7568 5100.7207 246.5951 -114001.5683 1174.5710 1.0424 0.0000 35303.7138 -53417.1918 309.3092 -88720.9056 -53236.4815 308.8375 -11979.1914 156.2321 453405.2857 -2.1528 -1.4945 SMD 335900 -9.85732 -12.2938 4.78031 0 0 -191.853 PRESSURE: 335900 -11612.9 -178.098 -181.895 -178.098 -12185.4 215.472 -173.796 219.416 -13773 GPRESSURE: 335900 378.014 -231.545 -91.5562 -167.775 360.965 139.899 -37.7232 232.183 -1447.23 PRESSAVG: 335900 652.153 -109.221 -29.5007 -109.221 577.951 84.9703 -20.8121 89.7996 -1172.42 GPRESSAVG: 335900 644.51 -115.041 -29.8772 -106.816 582.248 72.4582 -25.0534 89.2167 -1174.78 ENERGY: 335900 6422.1093 12163.4754 5077.7212 242.5064 -113549.8319 907.1272 2.4153 0.0000 35264.7149 -53469.7622 308.9675 -88734.4771 -53278.2276 309.1413 -12523.7640 -236.0826 454259.9589 19.2278 17.3275 SMD 336000 -9.35098 -12.4114 5.06218 0 0 -211.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 336000 -11249 -296.336 -378.939 -296.336 -11760.6 24.8157 -374.465 38.5817 -13561.8 GPRESSURE: 336000 703.565 -220.429 -354.701 -328.641 801.265 99.2286 -132.766 37.0124 -1230.25 PRESSAVG: 336000 736.279 -81.177 -147.818 -81.177 416.622 18.3624 -142.409 28.6048 -1187.42 GPRESSAVG: 336000 747.162 -87.7713 -155.72 -81.5177 419.805 26.9194 -136.985 23.3235 -1194.21 TIMING: 336000 CPU: 7795.08, 0.0231091/step Wall: 7795.08, 0.0231091/step, 36.3584 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 336000 6375.6206 12293.5570 5100.7214 242.0638 -113637.3141 1172.6348 1.7174 0.0000 35024.7949 -53426.2041 306.8655 -88450.9990 -53235.8095 308.3659 -12190.4465 91.5252 454001.9632 -11.5048 -9.0798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 336000 WRITING COORDINATES TO DCD FILE AT STEP 336000 WRITING COORDINATES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART VELOCITIES SMD 336100 -9.29008 -12.1154 5.16441 0 0 -218.679 PRESSURE: 336100 -11131.7 18.2962 21.9705 18.2962 -11993.1 -252.765 25.586 -235.78 -13533.6 GPRESSURE: 336100 1294.19 40.2598 96.7472 169.837 510.54 -193.103 10.1515 -244.113 -1131.74 PRESSAVG: 336100 747.611 -75.7367 -159.264 -75.7367 535.474 -28.3276 -149.446 -13.1761 -1281.7 GPRESSAVG: 336100 747.024 -70.7033 -151.834 -79.4475 529.16 -30.8042 -138.924 -8.51733 -1268.39 ENERGY: 336100 6379.1262 12196.9938 5115.9585 241.2941 -113701.0651 1290.8779 2.3913 0.0000 35144.1025 -53330.3208 307.9108 -88474.4233 -53146.0943 308.8809 -12219.4714 224.3291 453893.7081 0.4632 2.5976 SMD 336200 -9.64879 -11.4134 5.11784 0 0 -215.512 PRESSURE: 336200 -11358.9 253.984 -88.8723 253.984 -12192.6 -257.926 -90.8587 -252.41 -13617.9 GPRESSURE: 336200 1000.71 107.927 -189.146 226.843 382.436 -317.766 29.6259 -215.186 -1198.85 PRESSAVG: 336200 715.71 7.82831 -100.074 7.82831 428.19 -126.782 -99.9156 -114.017 -1217.5 GPRESSAVG: 336200 713.643 9.58647 -109.426 7.09468 427.585 -122.543 -103.061 -115.137 -1215.81 ENERGY: 336200 6496.8461 12348.3425 5045.0741 250.3044 -113482.3091 1237.8975 1.6028 0.0000 34933.1985 -53169.0430 306.0630 -88102.2415 -52984.4982 308.1513 -12389.7892 61.4326 454516.3948 -24.5319 -24.8589 LDB: ============= START OF LOAD BALANCING ============== 7844.15 LDB: ============== END OF LOAD BALANCING =============== 7844.15 SMD 336300 -9.96915 -11.6868 4.92471 0 0 -202.164 PRESSURE: 336300 -11148.6 -232.314 -404.099 -232.314 -12066.1 36.5518 -407.65 50.4433 -12808.8 GPRESSURE: 336300 1070.39 -262.949 -203.881 -119.762 350.301 11.7343 -141.35 86.4845 -717.733 PRESSAVG: 336300 689.084 -40.8084 -16.6489 -40.8084 399.093 2.41268 -18.831 13.1419 -1017.72 GPRESSAVG: 336300 692.9 -42.6212 -14.3249 -41.9781 396.196 -1.06549 -12.2782 8.46803 -1033.8 ENERGY: 336300 6389.4644 12282.7499 5085.0931 234.5487 -113434.8958 1121.1852 1.3911 0.0000 35242.1528 -53078.3106 308.7698 -88320.4635 -52892.4532 309.5309 -12007.8375 234.3181 454910.8240 23.4874 18.4320 LDB: ============= START OF LOAD BALANCING ============== 7846.46 LDB: TIME 7846.46 LOAD: AVG 1.53288 MAX 1.57444 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25195 LDB: TIME 7846.46 LOAD: AVG 1.53288 MAX 1.57444 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25195 LDB: ============== END OF LOAD BALANCING =============== 7846.47 SMD 336400 -10.1384 -12.5559 4.70568 0 0 -187.016 PRESSURE: 336400 -11799.6 -56.1999 -94.5229 -56.1999 -12381.7 -364.245 -88.2679 -355.512 -13459.9 GPRESSURE: 336400 412.505 -180.124 -184.523 -205.65 -46.843 -377.285 -18.5954 -35.8039 -1284.97 PRESSAVG: 336400 669.81 -78.3901 -58.4277 -78.3901 433.149 -120.328 -56.2336 -109.469 -1113.22 GPRESSAVG: 336400 671.996 -83.6333 -49.1309 -76.8023 437.084 -123.644 -68.4353 -100.332 -1118.28 ENERGY: 336400 6463.8693 12341.7057 5066.8397 257.4721 -113388.2719 959.8065 2.7348 0.0000 35127.1885 -53168.6553 307.7626 -88295.8437 -52982.2566 309.4472 -12547.0708 -306.4369 455556.8389 -3.4209 -3.0676 SMD 336500 -10.442 -13.3068 4.70102 0 0 -186.761 PRESSURE: 336500 -11642.3 -98.3623 -223.462 -98.3623 -11963 39.2706 -212.348 50.5363 -13317.3 GPRESSURE: 336500 946.611 -50.9571 -245.155 -31.6205 325.434 129.781 -159.939 17.4202 -980.352 PRESSAVG: 336500 659.86 -191.812 -89.1148 -191.812 430.317 2.93943 -79.6478 11.6951 -1138.18 GPRESSAVG: 336500 654.49 -192.775 -98.2204 -187.824 425.928 2.51866 -78.3144 0.994883 -1128.24 ENERGY: 336500 6440.0233 12293.1639 5020.3275 248.4888 -113717.8806 1191.6423 2.9828 0.0000 35414.4230 -53106.8290 310.2791 -88521.2520 -52920.3583 309.7457 -12307.5242 97.2312 455671.7699 -16.0004 -15.9397 SMD 336600 -10.6224 -12.7512 4.78197 0 0 -192.455 PRESSURE: 336600 -11921.1 -329.433 -223.148 -329.433 -11987.3 -157.168 -218.665 -140.831 -12826.8 GPRESSURE: 336600 642.92 -232.19 -200.039 -131.337 185.191 -150.91 -203.681 -36.6808 -976.801 PRESSAVG: 336600 604.798 -103.89 -56.5956 -103.89 470.619 87.9594 -49.8063 106.255 -1059.7 GPRESSAVG: 336600 608.586 -107.466 -55.0495 -97.9569 467.505 102.905 -51.3551 101.631 -1065.26 ENERGY: 336600 6343.6123 12323.7971 5025.7400 256.7052 -113705.5306 1310.3437 3.0886 0.0000 35204.5239 -53237.7198 308.4401 -88442.2437 -53043.7191 309.7023 -12245.0640 -49.5634 455494.2540 5.2380 3.6118 SMD 336700 -10.5746 -12.3079 4.73906 0 0 -189.543 PRESSURE: 336700 -11417.3 -418.053 198.806 -418.053 -11675.4 18.7324 206.263 26.6653 -13287.8 GPRESSURE: 336700 586.742 -313.083 200.951 -230.188 558.194 -135.563 210.774 124.396 -1307.48 PRESSAVG: 336700 779.789 -82.4415 -137.99 -82.4415 324.699 24.5735 -132.323 36.0107 -1140.04 GPRESSAVG: 336700 775.333 -76.8813 -128.472 -90.6491 330.524 19.8601 -135.587 40.3458 -1132.28 ENERGY: 336700 6358.5211 12331.4121 5010.2831 232.9315 -113667.9863 1342.9671 2.2608 0.0000 35176.7451 -53212.8655 308.1968 -88389.6106 -53025.5992 309.0329 -12126.8337 -54.1829 455531.7158 -11.8524 -8.8090 SMD 336800 -10.3322 -12.1804 4.53524 0 0 -175.451 PRESSURE: 336800 -12007.4 -483.555 159.523 -483.555 -11426.2 430.028 164.789 440.225 -12920.6 GPRESSURE: 336800 388.307 -301.247 49.0362 -342.197 835.047 175.651 17.5992 137.415 -835.786 PRESSAVG: 336800 661.637 -218.707 -30.4242 -218.707 462.051 -58.4259 -25.9322 -49.6142 -1215.83 GPRESSAVG: 336800 663.581 -217.942 -42.6471 -230.153 461.539 -73.0811 -15.7091 -48.8305 -1210.61 ENERGY: 336800 6368.1157 12298.7651 5013.5387 235.5669 -113647.2170 1258.9843 2.2017 0.0000 35338.5976 -53131.4470 309.6148 -88470.0445 -52940.4872 309.1443 -12118.0755 129.1893 455951.1700 -30.7144 -28.4965 SMD 336900 -10.0461 -12.1843 4.61739 0 0 -181.228 PRESSURE: 336900 -12096.4 -184.082 -55.086 -184.082 -12615.6 -34.9382 -47.9913 -34.1282 -13614.2 GPRESSURE: 336900 435.286 -141.3 102.915 -160.469 46.8955 -13.0554 -22.8692 -93.975 -1459.62 PRESSAVG: 336900 646.39 -177.086 -14.553 -177.086 402.385 -79.9944 -9.04115 -75.3213 -1000.79 GPRESSAVG: 336900 645.459 -179.126 -1.10867 -170.323 403.134 -74.3209 -16.152 -68.5252 -1013.14 ENERGY: 336900 6392.7543 12238.5321 5071.5253 249.4990 -113721.0572 1274.0908 2.3783 0.0000 35330.8773 -53161.4001 309.5472 -88492.2774 -52970.7020 309.5272 -12775.4180 -325.8115 455813.6959 15.9938 11.8190 SMD 337000 -9.88325 -12.2083 4.93682 0 0 -203.491 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 337000 -11915.1 12.2188 -1.5829 12.2188 -11807 152.231 5.15019 156.657 -12960.4 GPRESSURE: 337000 609.45 -185.036 49.2965 -121.934 351.522 -48.4061 -107.523 32.0293 -802.22 PRESSAVG: 337000 679.22 -176.708 -132.794 -176.708 459.315 -42.5884 -124.39 -38.2381 -1182.8 GPRESSAVG: 337000 676.543 -176.321 -133.275 -167.404 449.955 -47.2911 -117.336 -44.3539 -1180.66 TIMING: 337000 CPU: 7818.31, 0.0232365/step Wall: 7818.31, 0.0232365/step, 36.5522 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 337000 6439.7285 12381.0443 5039.3838 249.5552 -113828.1665 1390.4036 2.1117 0.0000 35240.2493 -53085.6901 308.7531 -88325.9394 -52898.5422 309.6240 -12227.5057 52.9172 454740.8228 -14.7546 -18.0551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 337000 WRITING COORDINATES TO DCD FILE AT STEP 337000 WRITING COORDINATES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART VELOCITIES SMD 337100 -10.0713 -11.8267 4.97344 0 0 -206.105 PRESSURE: 337100 -11541.9 -99.4759 71.8606 -99.4759 -11677 -296.581 70.5862 -295.06 -12907 GPRESSURE: 337100 839.353 -236.49 125.511 -142.717 292.713 -431.774 153.83 -267.353 -954.606 PRESSAVG: 337100 596.02 -90.9061 -2.20685 -90.9061 589.142 -2.4595 0.713328 -1.86379 -1109.76 GPRESSAVG: 337100 603.284 -91.4198 -1.22285 -101.626 589.401 -5.88981 -0.819365 6.65064 -1105.33 ENERGY: 337100 6345.1823 12122.2460 5036.1095 237.6631 -113657.0082 1336.5953 1.9301 0.0000 35382.7959 -53194.4860 310.0021 -88577.2819 -53002.6584 309.7116 -12041.9501 59.1535 455642.1490 25.1351 29.1168 SMD 337200 -9.77418 -11.5239 4.84967 0 0 -197.575 PRESSURE: 337200 -11861.1 108.337 99.7187 108.337 -11016.8 120.2 98.7961 125.176 -12920.6 GPRESSURE: 337200 552.356 -46.0787 269.963 -236.166 875.958 52.9315 -245.385 117.453 -706.351 PRESSAVG: 337200 573.29 -81.0367 0.503872 -81.0367 377.578 -11.8302 2.2291 -9.18058 -1060.01 GPRESSAVG: 337200 568.813 -83.5075 -13.7435 -82.1273 387.517 -8.19145 -3.17762 -12.6434 -1060.81 ENERGY: 337200 6329.7067 12147.3861 5071.8146 227.2783 -113543.5996 1342.4693 2.2357 0.0000 35287.4704 -53135.2385 309.1669 -88422.7089 -52949.5888 308.5363 -11932.8261 240.6543 455961.3648 -36.3814 -34.8264 SMD 337300 -9.74304 -11.4722 4.77478 0 0 -192.441 PRESSURE: 337300 -12443 -193.964 -5.63867 -193.964 -11707.9 103.617 -0.987652 100.84 -13944 GPRESSURE: 337300 234.464 -257.124 -57.4942 -122.762 402.75 167.087 137.975 6.9777 -1544.38 PRESSAVG: 337300 513.583 -153.222 66.7488 -153.222 587.933 -0.446355 70.1541 -3.75133 -1042.84 GPRESSAVG: 337300 514.769 -136.487 65.6641 -145.6 592.581 11.3949 69.5468 -4.02966 -1046.85 ENERGY: 337300 6494.0604 12245.2588 5083.2748 246.6506 -113724.1142 1303.7197 0.6174 0.0000 35199.8616 -53150.6709 308.3993 -88350.5325 -52966.4839 309.4103 -12698.2848 -302.3893 455898.4537 19.5602 20.1656 SMD 337400 -9.71006 -11.756 4.50248 0 0 -173.592 PRESSURE: 337400 -11984.4 76.1268 -215.891 76.1268 -11168.3 60.0115 -205.011 54.4267 -13085.4 GPRESSURE: 337400 646.689 -63.1891 -306.915 145.77 826.896 -5.27103 -84.7786 -112.352 -600.831 PRESSAVG: 337400 600.321 -83.9005 3.04727 -83.9005 536.124 -13.6836 11.3542 -19.3328 -1139.51 GPRESSAVG: 337400 596.261 -90.8419 18.4106 -79.1223 522.36 -16.6717 3.31516 -13.2361 -1132.88 ENERGY: 337400 6349.2710 12315.0723 5031.5241 239.5482 -113681.7114 1354.6205 0.5351 0.0000 35242.7737 -53148.3665 308.7753 -88391.1402 -52959.0074 309.3876 -12079.3745 290.9180 455684.7473 -1.0205 -4.7517 SMD 337500 -9.75764 -12.0696 4.60769 0 0 -180.971 PRESSURE: 337500 -11620.3 -212.251 -70.4795 -212.251 -11754.9 79.6161 -57.3061 88.3395 -12770.6 GPRESSURE: 337500 999.322 -271.409 -1.60581 -106.041 487.12 173.68 -105.257 126.877 -760.611 PRESSAVG: 337500 506.915 -99.6326 -12.6396 -99.6326 510.291 -52.5839 -0.545094 -51.1513 -1020.6 GPRESSAVG: 337500 506.902 -103.058 -15.7379 -107.61 509.961 -49.8251 0.0528067 -67.8112 -1026.39 ENERGY: 337500 6435.6125 12127.9489 5056.5592 232.3219 -113498.1962 1315.6702 1.7378 0.0000 35187.4390 -53140.9067 308.2905 -88328.3457 -52955.8592 308.6744 -12048.5855 241.9439 455011.7075 -1.1331 -3.1765 SMD 337600 -10.0659 -12.403 5.16772 0 0 -219.951 PRESSURE: 337600 -11726.3 -234.466 333.562 -234.466 -12097.5 101.999 345.722 119.902 -13152.1 GPRESSURE: 337600 576.873 87.7987 176.916 -157.46 316.144 229.264 173.947 174.758 -1255.28 PRESSAVG: 337600 656.863 -67.7789 39.8192 -67.7789 366.078 14.719 54.2734 29.0567 -1021.53 GPRESSAVG: 337600 655.634 -71.0188 34.331 -51.9444 372.115 8.98165 61.4865 46.5013 -1021.8 ENERGY: 337600 6482.4260 12236.5141 5062.4910 231.3130 -113427.2191 1109.5427 2.0446 0.0000 35111.0131 -53191.8747 307.6209 -88302.8877 -53008.5136 308.7443 -12325.3015 -120.7550 455054.3132 0.4689 1.9829 SMD 337700 -10.2781 -12.5799 5.33425 0 0 -231.591 PRESSURE: 337700 -11516.3 -1.07174 -363.096 -1.07174 -12438.4 214.493 -358.107 230.706 -13613.1 GPRESSURE: 337700 613.652 60.3503 -318.317 -78.6401 96.2043 104.601 -202.341 -63.1337 -1581.62 PRESSAVG: 337700 665.233 -116.614 -33.81 -116.614 401.046 80.0312 -26.6769 97.9195 -1110.49 GPRESSAVG: 337700 665.478 -110.649 -27.4819 -143.024 400.767 83.438 -26.0241 86.3508 -1110.66 ENERGY: 337700 6424.9870 12209.1965 5047.7857 247.5883 -113545.1489 1248.5068 1.5158 0.0000 35151.7007 -53213.8681 307.9773 -88365.5689 -53027.7519 308.6474 -12522.6068 -290.5873 455190.6374 -14.7360 -14.8058 SMD 337800 -10.1111 -12.2838 5.01201 0 0 -209.272 PRESSURE: 337800 -11939.1 59.2604 76.0218 59.2604 -12170.7 342.279 77.3827 353.047 -13136.5 GPRESSURE: 337800 586.819 97.0183 74.7448 130.891 295.067 51.1604 -84.0573 -17.8532 -1093.14 PRESSAVG: 337800 724.465 -70.3513 -10.5266 -70.3513 466.609 -61.8998 -5.49435 -47.2429 -1178.33 GPRESSAVG: 337800 723.316 -75.4862 -12.3704 -58.4088 464.826 -66.6563 -18.0837 -37.9461 -1175 ENERGY: 337800 6484.9281 12281.1117 5029.8872 234.3911 -113699.7993 1218.1006 1.7097 0.0000 35200.3610 -53249.3100 308.4037 -88449.6710 -53061.3109 308.9103 -12415.4278 -70.4181 454917.4341 4.2476 4.3802 SMD 337900 -9.8148 -12.1582 4.75955 0 0 -191.8 PRESSURE: 337900 -11805.7 -212.69 -2.67338 -212.69 -12098.9 11.6558 -5.37075 23.9861 -12785.6 GPRESSURE: 337900 571.509 -207.29 -91.431 -199.902 464.592 113.716 59.6344 164.307 -965.147 PRESSAVG: 337900 557.71 -61.3837 92.286 -61.3837 491.595 44.9495 92.5597 59.4577 -1080.82 GPRESSAVG: 337900 560.87 -61.2557 87.3449 -64.5326 492.496 47.7383 97.6211 63.9253 -1074.62 ENERGY: 337900 6547.5434 12338.4817 5081.8816 226.2907 -113807.8018 1348.3332 1.6419 0.0000 34959.9958 -53303.6334 306.2977 -88263.6292 -53120.9271 309.6520 -12230.0631 23.6512 454934.4274 -10.5056 -7.0841 SMD 338000 -10.0117 -12.4607 4.72309 0 0 -189.337 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 338000 -11964 -209.475 230.582 -209.475 -11498.3 -190.362 234.177 -179.847 -12941.9 GPRESSURE: 338000 226.154 -110.757 451.717 -59.9519 644.007 -180.093 334.823 -252.434 -972.74 PRESSAVG: 338000 580.375 -47.4828 3.98702 -47.4828 454.032 -0.438811 3.69654 11.35 -1002.35 GPRESSAVG: 338000 578.32 -51.3851 4.5976 -43.7339 454.628 -10.4089 8.41702 8.98174 -1007.07 TIMING: 338000 CPU: 7841.72, 0.0234095/step Wall: 7841.72, 0.0234095/step, 36.818 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 338000 6410.1105 12169.2049 5064.7000 237.2270 -113713.1661 1236.6426 1.3500 0.0000 35302.5914 -53291.3397 309.2993 -88593.9310 -53093.1789 309.1408 -12134.7275 -34.1929 455095.7502 10.6853 8.6269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 338000 WRITING COORDINATES TO DCD FILE AT STEP 338000 WRITING COORDINATES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART VELOCITIES SMD 338100 -9.68946 -12.7056 4.58001 0 0 -179.465 PRESSURE: 338100 -11585.5 7.91941 -123.343 7.91941 -11724.9 -178.792 -114.946 -164.354 -13246.5 GPRESSURE: 338100 639.172 43.0765 113.478 20.0398 599.94 -338.25 204.723 -80.0359 -1155.59 PRESSAVG: 338100 525.045 -29.8342 23.961 -29.8342 490.635 -28.8719 28.7451 -15.136 -1059.17 GPRESSAVG: 338100 532.722 -31.9956 28.7106 -23.4522 489.026 -18.5964 37.9512 -14.0138 -1049.74 ENERGY: 338100 6368.6553 12273.7946 5000.5105 240.0652 -113623.5603 1218.1319 2.2677 0.0000 35231.5293 -53288.6059 308.6767 -88520.1352 -53095.9143 308.4969 -12185.6220 27.8408 455430.0361 -14.4955 -9.3313 SMD 338200 -9.58633 -12.466 4.75728 0 0 -191.851 PRESSURE: 338200 -11756.7 -13.5126 6.85972 -13.5126 -12389.7 -6.95394 12.9929 7.04368 -13345.5 GPRESSURE: 338200 792.371 75.3224 -33.5664 -39.236 242.344 -83.0976 60.6524 65.8707 -1354.03 PRESSAVG: 338200 480.303 -44.4355 56.8234 -44.4355 592.184 -101.021 63.2451 -86.9685 -995.156 GPRESSAVG: 338200 472.907 -40.2201 52.3745 -47.1406 600.614 -104.414 63.0154 -98.4277 -1003.52 ENERGY: 338200 6345.5699 12222.0101 5016.3292 269.8807 -113539.9216 1282.2337 1.6540 0.0000 35191.5350 -53210.7091 308.3263 -88402.2440 -53020.4805 308.1102 -12497.3251 -106.4392 456313.6136 25.7770 23.3336 SMD 338300 -9.63348 -11.9721 4.97041 0 0 -206.729 PRESSURE: 338300 -11853.1 -23.181 -140.752 -23.181 -11961.3 -0.418017 -135.573 5.24558 -12848 GPRESSURE: 338300 640.688 140.007 -242.028 -116.466 321.374 -264.185 -194.436 -92.7141 -1107.58 PRESSAVG: 338300 616.131 -32.6021 31.9938 -32.6021 441.8 -43.857 36.4423 -34.3341 -1149.79 GPRESSAVG: 338300 615.744 -27.6935 24.198 -38.9285 425.136 -49.7437 26.605 -38.9443 -1151 ENERGY: 338300 6381.8538 12362.9627 5070.9030 224.3665 -113626.6669 1161.1622 1.2969 0.0000 35235.7096 -53188.4123 308.7134 -88424.1219 -53000.0916 308.7060 -12220.8063 -48.5051 456066.0478 -30.6197 -36.7066 SMD 338400 -9.70368 -11.7471 5.01787 0 0 -210.096 PRESSURE: 338400 -11665.6 -23.425 -37.5544 -23.425 -11725 -142.717 -29.6643 -137.785 -12646.9 GPRESSURE: 338400 920.035 97.8665 13.1389 86.1988 634.274 -91.1616 -165.147 5.05052 -727.642 PRESSAVG: 338400 540.057 -86.23 -16.2329 -86.23 457.421 -109.999 -8.6891 -103.457 -1015.04 GPRESSAVG: 338400 543.467 -100.26 -6.95748 -80.048 463.338 -100.661 -9.0314 -96.6901 -1016.75 ENERGY: 338400 6325.0054 12235.8678 5063.8500 231.4633 -113763.0453 1482.0563 1.9321 0.0000 35118.7379 -53304.1325 307.6885 -88422.8704 -53121.5886 308.6384 -12012.4894 275.5556 455291.7598 -5.8555 -3.3134 SMD 338500 -9.91984 -11.9007 5.00931 0 0 -209.57 PRESSURE: 338500 -11675.5 -400.275 -91.7461 -400.275 -11894.7 262.024 -82.804 277.038 -13444.4 GPRESSURE: 338500 707.721 86.9972 -33.7168 -99.376 355.318 232.065 -55.8489 104.396 -1213.57 PRESSAVG: 338500 671.756 -49.2522 14.018 -49.2522 456.78 -133.361 21.862 -121.39 -992.844 GPRESSAVG: 338500 665.38 -36.8384 22.348 -47.1864 464.86 -125.854 21.3149 -114.919 -995.848 ENERGY: 338500 6475.2610 12247.9887 5097.5209 244.7601 -113771.7588 1381.8159 1.6137 0.0000 35044.8509 -53277.9477 307.0412 -88322.7985 -53098.8595 308.4142 -12338.1904 -50.1755 456300.6033 45.2311 44.7974 SMD 338600 -9.96449 -12.1897 4.64783 0 0 -184.524 PRESSURE: 338600 -11596.7 -262.454 126.374 -262.454 -11489.3 126.061 134.552 137.682 -13758.6 GPRESSURE: 338600 659.896 36.5038 43.3929 -95.3262 746.761 23.1742 26.8371 -25.8319 -1219.82 PRESSAVG: 338600 668.462 7.40706 5.84704 7.40706 583.621 -89.7681 15.1867 -77.1227 -1242.89 GPRESSAVG: 338600 668.967 5.60858 0.95775 9.21994 581.236 -100.873 15.4034 -80.4665 -1233.89 ENERGY: 338600 6452.2180 12120.1848 5085.0282 239.8028 -113738.3040 1337.1372 1.2691 0.0000 35229.8156 -53272.8484 308.6617 -88502.6640 -53080.1575 308.7729 -12281.5517 62.2796 455543.1860 3.0649 5.4364 SMD 338700 -9.80205 -12.1889 4.81977 0 0 -196.54 PRESSURE: 338700 -11894.2 -205.654 -26.5526 -205.654 -11502.8 -120.072 -12.6674 -124.894 -13233.6 GPRESSURE: 338700 127.356 -149.204 -24.6259 -227.297 601.623 -163.148 -61.2962 -164.338 -1012.45 PRESSAVG: 338700 617.244 -66.0158 -16.7075 -66.0158 559.51 -48.6291 -6.03406 -43.1858 -1142.48 GPRESSAVG: 338700 617.035 -67.1056 -19.9139 -71.2815 555.894 -39.0263 -10.7379 -44.3478 -1142.97 ENERGY: 338700 6337.8890 12211.5103 5052.1117 245.3253 -113635.1475 1295.9833 1.8487 0.0000 35259.9676 -53230.5117 308.9259 -88490.4793 -53035.5824 308.4784 -12210.1868 -94.4900 455550.3317 11.4231 9.9879 SMD 338800 -9.73045 -12.1779 4.77555 0 0 -193.537 PRESSURE: 338800 -11907 -406.758 66.6282 -406.758 -12001.5 -61.4827 82.1668 -68.3092 -13373.2 GPRESSURE: 338800 360.606 -265.913 -34.985 -57.7543 266.61 -242.938 -2.06902 -40.3094 -1155.47 PRESSAVG: 338800 598.994 -25.7306 -69.8233 -25.7306 522.305 11.4859 -56.4184 3.32837 -1089.3 GPRESSAVG: 338800 600.567 -24.1827 -75.086 -38.4108 529.16 9.57093 -57.8909 7.33639 -1091.98 ENERGY: 338800 6431.1423 12185.9413 5097.4767 253.3413 -113397.7678 998.9767 2.7510 0.0000 35184.5973 -53243.5413 308.2656 -88428.1386 -53057.3251 308.3002 -12427.2294 -176.0857 455969.8753 10.6676 12.5809 SMD 338900 -10.0074 -12.2711 4.69643 0 0 -188.109 PRESSURE: 338900 -11361.8 -481.728 -257.523 -481.728 -10725.6 447.655 -246.418 457.621 -13063.3 GPRESSURE: 338900 794.155 -179.28 -238.25 -275.516 1240.8 161.037 -59.4601 108.979 -929.907 PRESSAVG: 338900 577.536 -106.185 -44.5507 -106.185 625.526 18.7227 -31.3229 15.6514 -1179.71 GPRESSAVG: 338900 571.459 -102.234 -42.147 -101.556 612.81 9.6262 -13.0063 28.8387 -1176.75 ENERGY: 338900 6408.5455 12213.7772 5092.4443 252.3622 -113670.4482 1364.4636 1.4886 0.0000 35157.5794 -53179.7875 308.0288 -88337.3669 -52992.7188 308.9525 -11716.8932 368.3484 455493.7267 7.7830 2.5072 SMD 339000 -10.0247 -12.255 4.56632 0 0 -179.139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 339000 -11369.3 -266.251 -214.98 -266.251 -11187.9 156.267 -199.97 159.221 -13367.6 GPRESSURE: 339000 830.746 -231.261 -91.6682 -175.562 1026.36 75.9434 -24.3274 21.0144 -1274.74 PRESSAVG: 339000 586.606 -82.8444 -14.9208 -82.8444 548.479 42.8956 -0.936043 48.6017 -1133.33 GPRESSAVG: 339000 594.739 -78.4113 -15.9965 -81.6727 549.654 56.7251 -10.4604 25.9849 -1145.74 TIMING: 339000 CPU: 7865.05, 0.0233236/step Wall: 7865.05, 0.0233236/step, 36.6764 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 339000 6443.8614 12292.8333 5060.0342 261.4793 -113775.0492 1260.1963 2.4729 0.0000 35301.9366 -53152.2353 309.2936 -88454.1719 -52968.2175 309.2296 -11974.9286 194.1198 455926.9969 0.5846 -0.4477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 339000 WRITING COORDINATES TO DCD FILE AT STEP 339000 WRITING COORDINATES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART VELOCITIES SMD 339100 -10.0682 -12.0455 4.42808 0 0 -169.604 PRESSURE: 339100 -11630.6 -165.136 -140.715 -165.136 -12381.1 322.453 -119.227 323.462 -13881.8 GPRESSURE: 339100 443.147 -330.131 -60.0809 -192.386 -90.4835 134.427 17.0933 -68.0849 -1674.07 PRESSAVG: 339100 711.345 -113.395 -105.799 -113.395 526.822 46.2635 -87.3193 49.7959 -1198.26 GPRESSAVG: 339100 710.835 -121.919 -104.871 -106.389 532.033 34.0921 -84.0373 56.183 -1191.7 ENERGY: 339100 6483.9363 12334.2651 5085.1475 263.9105 -113383.7689 982.8507 2.5593 0.0000 35208.7856 -53022.3140 308.4775 -88231.0996 -52837.6898 309.5241 -12631.1635 -440.4686 456360.4100 13.3035 17.0564 SMD 339200 -9.8111 -12.3198 4.79123 0 0 -194.905 PRESSURE: 339200 -11194 -378.555 -241.165 -378.555 -11090.7 -440.236 -228.347 -435.548 -13167 GPRESSURE: 339200 875.058 -348.064 -102.266 -307.237 772.533 -331.629 -122.153 -294.283 -1219.3 PRESSAVG: 339200 844.246 -133.947 -140.435 -133.947 439.403 41.001 -125.608 41.9953 -1251.95 GPRESSAVG: 339200 841.555 -139.762 -142.368 -138.836 438.276 45.1344 -121.962 40.9601 -1253.17 ENERGY: 339200 6478.1077 12426.5010 4998.5934 252.1271 -113564.7329 1177.8084 2.6903 0.0000 35213.4395 -53015.4656 308.5183 -88228.9051 -52834.7236 309.2777 -11817.2278 142.7635 455470.0365 10.5652 8.8883 SMD 339300 -9.98368 -12.9668 4.44563 0 0 -170.962 PRESSURE: 339300 -12165.8 -151.983 159.177 -151.983 -11426.9 -186.935 164.28 -180.503 -13420 GPRESSURE: 339300 237.923 -67.4737 189.54 -115.083 626.643 116.557 161.055 -8.85457 -1217.79 PRESSAVG: 339300 792.883 -151.642 29.4314 -151.642 491.412 -21.3021 37.942 -15.9625 -1200.53 GPRESSAVG: 339300 794.441 -149.225 29.3577 -148.435 487.052 -10.7679 27.0274 -11.3174 -1199.12 ENERGY: 339300 6436.0043 12320.5014 5080.5922 239.2808 -113136.3880 1000.6312 0.9146 0.0000 35102.6397 -52955.8236 307.5475 -88058.4633 -52768.9083 309.5927 -12337.6014 -117.7408 456494.7068 27.9234 27.4565 SMD 339400 -9.77772 -12.4676 5.30288 0 0 -230.592 PRESSURE: 339400 -11394.8 385.877 660.885 385.877 -11689 -125.764 664.075 -113.301 -12788.6 GPRESSURE: 339400 885.642 34.4539 426.408 225.425 625.11 -28.3562 398.475 -142.292 -999.6 PRESSAVG: 339400 507.977 -57.5922 50.991 -57.5922 449.252 65.1893 55.5127 72.5393 -1038.84 GPRESSAVG: 339400 515.9 -58.9362 56.7797 -51.7405 459.512 51.0718 62.1956 69.9008 -1042.69 ENERGY: 339400 6360.9156 12352.1164 5029.4104 264.5206 -113432.2944 1138.8873 2.3218 0.0000 35329.0486 -52955.0738 309.5312 -88284.1224 -52771.6072 309.5196 -11957.4536 170.3839 456145.7623 -27.2036 -22.4247 SMD 339500 -10.1184 -11.991 4.90719 0 0 -203.17 PRESSURE: 339500 -11474.5 251.814 191.456 251.814 -11878.8 -105.088 192.297 -92.9467 -13205.3 GPRESSURE: 339500 502.037 128.362 132.162 51.1656 404.099 -250.06 119.055 -288.794 -1471.52 PRESSAVG: 339500 638.03 -132.503 169.007 -132.503 413.836 14.1962 172.855 27.3812 -1072.64 GPRESSAVG: 339500 634.05 -134.432 163.236 -138.517 408.324 15.2677 160.081 26.6103 -1077.92 ENERGY: 339500 6479.4744 12213.9231 5058.8407 283.9571 -113204.2178 907.2506 1.7613 0.0000 35378.7919 -52880.2186 309.9670 -88259.0105 -52693.7538 310.0402 -12186.1960 -188.4597 456259.4624 -6.9235 -11.8483 SMD 339600 -10.0493 -12.1301 5.06994 0 0 -214.547 PRESSURE: 339600 -12052.8 239.477 -174.901 239.477 -11592.2 -303.107 -173.194 -281.661 -13007.5 GPRESSURE: 339600 417.059 51.2219 -56.6696 52.7666 603.312 -229.178 -164.721 -313.318 -1114.27 PRESSAVG: 339600 557.669 -82.9149 68.2649 -82.9149 442.077 -109.054 69.6993 -91.8142 -946.813 GPRESSAVG: 339600 551.588 -76.5599 69.5243 -76.1004 439.212 -103.09 75.4265 -94.925 -939.998 ENERGY: 339600 6472.4749 12363.7018 5084.7891 238.4701 -113345.9455 1026.4940 2.5680 0.0000 35271.4401 -52886.0074 309.0264 -88157.4475 -52702.2834 310.3704 -12217.4942 -31.2993 455121.1734 17.6444 16.9340 SMD 339700 -9.88357 -12.269 5.46357 0 0 -241.965 PRESSURE: 339700 -11783.1 -575.145 90.5827 -575.145 -11378.1 4.91208 93.8616 31.5818 -12985.8 GPRESSURE: 339700 639.238 -452.205 68.5179 -280.734 963.699 -30.5469 -39.1613 55.5902 -968.917 PRESSAVG: 339700 575.175 -149.055 77.8272 -149.055 510.665 -139.124 80.7107 -117.024 -1118.16 GPRESSAVG: 339700 582.901 -142.938 79.9976 -145.7 513.888 -145.879 82.4805 -104.87 -1116.07 ENERGY: 339700 6380.5671 12275.8189 5121.2948 259.3187 -113395.6739 1148.1306 2.2994 0.0000 35302.4575 -52905.7870 309.2982 -88208.2445 -52722.0974 310.2405 -12048.9990 211.3400 455566.0498 -10.7746 -6.4263 SMD 339800 -9.81544 -12.2005 5.07347 0 0 -214.931 PRESSURE: 339800 -12044.7 -33.7949 217.973 -33.7949 -11183.5 339.519 211.44 368.499 -13363 GPRESSURE: 339800 410.107 19.3626 116.197 -93.4595 729.821 488.444 221.307 184.712 -992.239 PRESSAVG: 339800 458.781 -147.621 123.183 -147.621 630.582 -38.2672 122.534 -11.2216 -1081.86 GPRESSAVG: 339800 448.884 -148.132 115.576 -149.686 626.046 -30.8315 118.487 -15.2257 -1078.53 ENERGY: 339800 6455.7805 12215.0637 5088.5776 247.8883 -113625.8977 1259.0086 2.4622 0.0000 35298.9308 -53058.1860 309.2673 -88357.1168 -52873.8303 309.5929 -12197.0906 49.2295 456198.1583 2.5002 -1.1989 SMD 339900 -10.0537 -11.9056 4.94161 0 0 -205.839 PRESSURE: 339900 -12055.6 -233.855 -419.79 -233.855 -11332 11.2942 -425.643 44.3525 -13814.3 GPRESSURE: 339900 292.699 -115.953 -351.32 -213.904 498.356 -119.655 -322.408 184.514 -1440.56 PRESSAVG: 339900 576.847 -13.6774 51.5133 -13.6774 633.599 -10.4915 44.1129 21.7182 -1149.84 GPRESSAVG: 339900 583.671 -21.8748 53.659 -17.7471 634.718 -14.4934 51.0053 23.3815 -1155.46 ENERGY: 339900 6535.9118 12248.8560 5090.1622 244.5878 -113251.1695 938.4620 3.0350 0.0000 35268.4619 -52921.6928 309.0003 -88190.1548 -52738.9997 309.2799 -12400.6374 -216.5002 456770.1156 20.2034 20.9746 SMDTITLE: TS CURRENT_POSITION FORCE SMD 340000 -10.1886 -11.8234 4.92795 0 0 -204.96 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 340000 -11167.6 -298.019 96.3202 -298.019 -11259.1 -23.8667 88.1451 5.10295 -13110.3 GPRESSURE: 340000 1109.97 -56.1474 69.2071 -100.101 1052.85 8.04647 72.4289 67.0591 -676.187 PRESSAVG: 340000 636.001 -79.9196 6.61633 -79.9196 503.55 -66.5711 0.707873 -33.9587 -1100.38 GPRESSAVG: 340000 630.889 -77.8743 18.7823 -76.4753 508.373 -70.145 -9.27587 -33.4855 -1092.58 TIMING: 340000 CPU: 7888.23, 0.0231792/step Wall: 7888.23, 0.0231792/step, 36.4428 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340000 6320.5757 12302.8594 5131.5122 256.3589 -113727.3016 1249.6893 2.0341 0.0000 35385.0903 -53079.1817 310.0222 -88464.2720 -52882.2391 309.3133 -11845.6943 495.5446 454967.3989 13.0586 15.5608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING COORDINATES TO DCD FILE AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES SMD 340100 -10.1072 -11.813 4.8769 0 0 -201.482 PRESSURE: 340100 -11705.3 -14.3845 336.799 -14.3845 -11044.3 -252.634 334.377 -226.644 -13350 GPRESSURE: 340100 763.078 -196.754 284.012 -294.986 888.06 -104.864 283.158 -173.967 -928.232 PRESSAVG: 340100 586.555 -62.8595 -15.058 -62.8595 437.345 -100.589 -20.6252 -72.5561 -1127.87 GPRESSAVG: 340100 583.845 -73.6152 -26.7829 -66.6053 436.42 -95.3909 -11.7429 -78.8498 -1137.2 ENERGY: 340100 6369.7640 12285.2978 5046.8662 251.2767 -113651.4038 1241.8786 1.4602 0.0000 35328.4801 -53126.3801 309.5262 -88454.8602 -52936.5198 310.0309 -12033.2141 240.9689 455404.5697 -34.6562 -38.9783 SMD 340200 -9.86101 -11.7224 4.91204 0 0 -203.993 PRESSURE: 340200 -11416.6 472.504 6.54409 472.504 -11661.9 25.9946 0.735199 50.909 -12983.1 GPRESSURE: 340200 564.87 35.521 7.56158 62.5252 402.783 -22.4463 -90.1275 123.61 -1078.27 PRESSAVG: 340200 491.511 -8.85264 138.37 -8.85264 570.547 -88.6054 134.936 -62.287 -1088.99 GPRESSAVG: 340200 493.243 -7.58716 143.943 -10.2406 568.032 -88.8085 118.203 -63.0764 -1085.24 ENERGY: 340200 6323.5428 12232.7570 5054.4512 248.9871 -113468.7632 1200.4588 1.3054 0.0000 35301.4223 -53105.8387 309.2891 -88407.2610 -52915.9515 308.8084 -12020.5143 -36.8731 456840.6782 -8.9777 -7.9872 LDB: ============= START OF LOAD BALANCING ============== 7937.24 LDB: ============== END OF LOAD BALANCING =============== 7937.24 SMD 340300 -9.85295 -11.8626 4.87215 0 0 -201.291 PRESSURE: 340300 -11804.6 -17.0788 173.947 -17.0788 -11746.7 -90.1263 173.062 -68.2826 -12702.4 GPRESSURE: 340300 329.125 -243.78 120.135 -141.545 271.984 -122.681 1.81859 -139.885 -884.602 PRESSAVG: 340300 717.871 -43.1736 -3.71445 -43.1736 401.895 -40.9468 -7.98885 -18.3857 -1104.08 GPRESSAVG: 340300 724.198 -35.1469 -9.37937 -48.5235 405.837 -35.5583 10.6562 -20.3426 -1108.99 ENERGY: 340300 6346.7521 12227.8750 5062.1377 250.8493 -113470.4352 1275.5253 1.1789 0.0000 35141.9296 -53164.1874 307.8917 -88306.1169 -52976.4923 309.2856 -12084.5593 -94.4976 456620.4585 5.2295 7.0138 LDB: ============= START OF LOAD BALANCING ============== 7939.57 LDB: TIME 7939.58 LOAD: AVG 1.53192 MAX 1.57381 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25203 LDB: TIME 7939.58 LOAD: AVG 1.53192 MAX 1.57381 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25203 LDB: ============== END OF LOAD BALANCING =============== 7939.58 SMD 340400 -9.90442 -12.04 5.09087 0 0 -216.557 PRESSURE: 340400 -11634.3 113.626 -252.4 113.626 -12084.6 -174.993 -247.996 -151.752 -13113.1 GPRESSURE: 340400 452.239 73.5087 -268.271 -84.7239 365.224 -119.956 -124.995 -9.07763 -1117.87 PRESSAVG: 340400 615.679 -11.3349 100.48 -11.3349 566.191 -69.2906 101.322 -48.2462 -1125.28 GPRESSAVG: 340400 609.192 -9.55617 97.0562 -5.14193 571.978 -81.9312 101.286 -43.6991 -1123.66 ENERGY: 340400 6427.8436 12276.1025 5046.7745 242.8440 -113660.2601 1234.9013 1.1249 0.0000 35276.0474 -53154.6219 309.0668 -88430.6694 -52964.1112 308.4726 -12277.3238 -100.1362 455592.7408 18.8631 19.1683 SMD 340500 -9.53393 -12.1033 5.03543 0 0 -212.775 PRESSURE: 340500 -11664.5 -84.4128 -180.978 -84.4128 -12214 -40.6902 -170.91 -18.167 -13248.9 GPRESSURE: 340500 551.594 -163.166 12.7049 -57.5615 184.43 44.77 -225.865 58.1745 -1009.03 PRESSAVG: 340500 647.031 -14.0762 45.9338 -14.0762 499.069 18.5187 54.6262 42.123 -1223.48 GPRESSAVG: 340500 653.659 -12.9902 55.9714 -8.22376 494.687 28.6327 49.8629 31.9953 -1219.73 ENERGY: 340500 6492.7733 12293.9194 5049.6823 251.4881 -113626.6211 1223.7144 2.4095 0.0000 35215.7512 -53096.8829 308.5385 -88312.6341 -52905.0061 309.7667 -12375.8239 -91.0016 454896.0448 -25.7928 -23.7943 SMD 340600 -9.04839 -11.7133 4.85174 0 0 -200.081 PRESSURE: 340600 -11755.4 -23.3891 -15.9467 -23.3891 -11545 -141.139 -18.9917 -122.089 -13571.1 GPRESSURE: 340600 656.576 -15.1651 74.4498 71.7681 850.648 -160.437 276.387 -87.1259 -1189.3 PRESSAVG: 340600 552.411 14.5972 1.07655 14.5972 530.845 -68.3553 1.33853 -45.493 -1028.06 GPRESSAVG: 340600 554.546 16.0311 -1.32376 13.5939 524.387 -70.6828 3.21988 -38.2659 -1025.2 ENERGY: 340600 6452.5541 12226.1753 5101.5359 237.9654 -113374.7714 1132.5119 1.0876 0.0000 35212.5637 -53010.3775 308.5106 -88222.9413 -52831.0166 309.6719 -12290.4992 105.9758 455184.0725 18.3995 17.9119 SMD 340700 -9.84584 -11.536 5.1323 0 0 -219.644 PRESSURE: 340700 -11104.8 -65.2488 -193.008 -65.2488 -12453 -213.406 -196.279 -196.06 -13613.2 GPRESSURE: 340700 930.144 -56.4825 -282.694 36.4533 383.218 -121.213 -122.051 -85.6789 -936.722 PRESSAVG: 340700 575.328 -30.1944 27.4597 -30.1944 420.784 -61.3345 24.6822 -45.2893 -952.709 GPRESSAVG: 340700 566.636 -29.8609 35.4429 -28.026 421.676 -64.8906 19.8485 -42.4775 -952.527 ENERGY: 340700 6432.7615 12389.2353 5067.7733 244.1000 -113709.4105 1335.8367 1.7775 0.0000 35217.6832 -53020.2430 308.5554 -88237.9262 -52829.5210 309.2104 -12390.3305 125.5465 454924.6431 14.4676 11.9284 SMD 340800 -10.8371 -11.6107 5.20299 0 0 -224.625 PRESSURE: 340800 -11268.5 -182.655 -165.049 -182.655 -12084.6 -249.183 -167.886 -230.455 -12859.1 GPRESSURE: 340800 746.213 -219.758 7.72876 14.1312 361.914 -347.342 -91.8198 -117.89 -676.197 PRESSAVG: 340800 603.356 -73.276 -93.2953 -73.276 461.292 -121.426 -97.2567 -102.97 -1142.17 GPRESSAVG: 340800 607.057 -73.4922 -102.93 -74.7043 455.733 -128.317 -91.165 -101.183 -1140.4 ENERGY: 340800 6340.3488 12353.9509 5057.5102 236.3259 -113460.3762 1216.4589 0.9387 0.0000 35285.1771 -52969.6656 309.1468 -88254.8427 -52783.3825 310.0202 -12070.7393 143.9770 456023.4262 -25.8419 -25.8705 SMD 340900 -11.1736 -11.7354 4.96165 0 0 -207.926 PRESSURE: 340900 -11502.1 6.29066 35.134 6.29066 -11671.5 -139.788 34.1571 -124.003 -13256.1 GPRESSURE: 340900 803.548 19.5189 238.298 -68.9833 97.069 -111.858 262.546 20.9192 -1254.19 PRESSAVG: 340900 771.167 8.71995 -72.0979 8.71995 448.73 -112.362 -73.5938 -98.2419 -1124.22 GPRESSAVG: 340900 778.097 2.6816 -65.2728 4.69828 452.403 -109.619 -73.6214 -90.6585 -1128.67 ENERGY: 340900 6438.8293 12291.8689 5075.5218 236.5131 -113424.4661 1096.1932 0.9517 0.0000 35366.6757 -52917.9124 309.8608 -88284.5880 -52727.5925 309.5672 -12143.2299 -117.8562 455789.5403 31.8932 33.9426 SMD 341000 -10.8301 -11.6285 4.72353 0 0 -191.451 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 341000 -11563.2 139.798 -135.121 139.798 -11107.9 -389.188 -135.487 -375.91 -13413.8 GPRESSURE: 341000 785.693 29.4235 -13.9811 81.9601 748.477 -383.499 2.119 -300.627 -1387.91 PRESSAVG: 341000 686.963 -41.0716 -63.9462 -41.0716 467.485 -101.723 -65.1301 -86.3536 -1273 GPRESSAVG: 341000 691.803 -45.0792 -63.0587 -43.6648 463.196 -97.7828 -62.3499 -102.9 -1284.89 TIMING: 341000 CPU: 7911.46, 0.0232377/step Wall: 7911.46, 0.0232377/step, 36.5283 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 341000 6432.7466 12388.5535 5094.4806 258.3895 -113389.6738 1089.1587 1.1023 0.0000 35223.2948 -52901.9478 308.6046 -88125.2425 -52715.0943 309.4531 -12028.2895 48.7532 455651.0084 -39.5176 -43.2974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 341000 WRITING COORDINATES TO DCD FILE AT STEP 341000 WRITING COORDINATES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART VELOCITIES SMD 341100 -10.6302 -11.4175 4.55121 0 0 -179.549 PRESSURE: 341100 -12054.9 -23.6472 -229.831 -23.6472 -12268.4 -0.402455 -233.665 10.492 -14416.5 GPRESSURE: 341100 90.5694 -72.7611 -117.874 -73.4717 128.33 -151.762 136.59 -28.7842 -2062.73 PRESSAVG: 341100 656.719 51.556 -53.6452 51.556 650.255 -74.6322 -56.4137 -64.1072 -1296.09 GPRESSAVG: 341100 656.808 59.2677 -60.3684 40.2078 662.203 -75.4714 -62.6264 -56.9232 -1284.69 ENERGY: 341100 6484.0271 12472.1853 5036.0296 253.5776 -113364.9697 879.4394 2.2244 0.0000 35355.3559 -52882.1305 309.7616 -88237.4864 -52695.5052 310.3329 -12913.2702 -614.6097 455236.7815 3.6281 11.4407 SMD 341200 -10.085 -11.6418 5.05786 0 0 -214.82 PRESSURE: 341200 -11372.1 61.041 -263.81 61.041 -11743.5 145.028 -263.866 161.085 -13739.2 GPRESSURE: 341200 719.072 70.177 -152.82 -55.0066 402.354 38.8697 -90.6569 -64.7626 -1352.77 PRESSAVG: 341200 714.884 27.8034 -18.8117 27.8034 624.111 -45.8967 -21.8884 -32.9373 -1305.17 GPRESSAVG: 341200 701.063 33.4717 -10.6241 31.673 612.438 -51.1789 -26.7102 -36.41 -1297.35 ENERGY: 341200 6456.1526 12433.5256 5048.2390 239.4829 -113481.7684 1062.7802 1.5262 0.0000 35324.7453 -52915.3166 309.4934 -88240.0619 -52724.5004 311.0229 -12284.9379 -77.1146 455780.1297 11.2739 5.3842 SMD 341300 -10.0523 -11.5676 5.13432 0 0 -220.201 PRESSURE: 341300 -11794.3 -4.40543 237.427 -4.40543 -11597.7 -310.139 247.406 -288.538 -14150.7 GPRESSURE: 341300 667.632 27.2195 54.9626 153.857 568.935 -139.074 197.741 -172.076 -1568.81 PRESSAVG: 341300 776.098 42.0903 -96.3934 42.0903 558.764 -42.7097 -92.2361 -21.6937 -1345.26 GPRESSAVG: 341300 777.082 37.707 -101.639 50.0199 562.217 -33.7158 -76.4386 -22.4049 -1356.26 ENERGY: 341300 6437.5019 12210.5001 5076.8320 237.4309 -113441.0706 1119.3940 1.7402 0.0000 35380.3432 -52977.3283 309.9806 -88357.6714 -52790.3619 310.1830 -12514.2279 -110.7470 456569.2398 -3.4655 -5.6525 SMD 341400 -10.2091 -11.8362 4.7946 0 0 -196.667 PRESSURE: 341400 -11324.7 -137.878 78.801 -137.878 -12165.7 -408.37 94.6114 -398.865 -14118.4 GPRESSURE: 341400 842.125 -63.12 186.624 -81.6431 254.642 -42.9581 34.2921 -77.0147 -1683.09 PRESSAVG: 341400 707.818 -11.7927 80.6815 -11.7927 598.914 -1.36467 93.8912 11.5975 -1246.06 GPRESSAVG: 341400 708.02 -14.1087 73.9252 -12.7826 607.274 -1.26212 93.9954 14.1217 -1236.31 ENERGY: 341400 6339.1165 12296.2061 5063.4405 270.5060 -113699.4881 1272.0057 1.6354 0.0000 35388.5402 -53068.0378 310.0524 -88456.5779 -52884.1514 310.3897 -12536.2391 -195.4415 455564.4287 20.2225 26.3265 SMD 341500 -10.2637 -12.3981 5.02414 0 0 -212.685 PRESSURE: 341500 -11765.7 -241.855 186.317 -241.855 -11377.9 -67.1562 197.802 -55.6335 -13393.2 GPRESSURE: 341500 213.71 -68.0119 189.332 13.1136 641.927 10.733 231.199 -201.331 -1355.92 PRESSAVG: 341500 768.106 -56.3305 -72.543 -56.3305 569.197 -126.052 -60.542 -111.567 -1285.1 GPRESSAVG: 341500 771.138 -58.9585 -73.1145 -52.3629 562.598 -124.061 -73.2823 -112.804 -1292.02 ENERGY: 341500 6389.6255 12185.6540 5023.7410 257.2894 -113532.4262 1190.6076 0.9240 0.0000 35417.6965 -53066.8884 310.3078 -88484.5848 -52883.7673 310.6582 -12178.9423 -166.7613 456360.7946 17.3997 13.9038 SMD 341600 -9.9373 -12.5646 5.03582 0 0 -213.566 PRESSURE: 341600 -11484.8 8.59427 -309.931 8.59427 -11800.6 -186.409 -304.451 -174.097 -13650.1 GPRESSURE: 341600 601.878 -68.0892 -10.0923 -6.32722 615.508 -245.998 107.271 -281.177 -1140.03 PRESSAVG: 341600 686.377 -44.6109 -118.049 -44.6109 499.182 -162.111 -109.374 -147.048 -1228.98 GPRESSAVG: 341600 693.747 -31.9673 -112.124 -51.071 496.404 -173.137 -103.955 -148.485 -1227.16 ENERGY: 341600 6353.5062 12249.8960 4966.5785 254.0258 -113790.3463 1431.9767 1.2439 0.0000 35436.6127 -53096.5066 310.4736 -88533.1193 -52910.2839 309.8754 -12311.8342 25.7862 455432.4854 -14.4746 -12.3379 SMD 341700 -10.2012 -12.4264 4.78166 0 0 -195.977 PRESSURE: 341700 -11286.2 444.27 -191.088 444.27 -11887 -110.333 -181.807 -113.763 -13087.9 GPRESSURE: 341700 999.069 183.415 -88.4508 263.406 667.23 -192.784 -98.0865 -136.504 -969.655 PRESSAVG: 341700 762.963 -98.7493 -68.2545 -98.7493 394.176 -285.956 -58.057 -280.714 -1256.94 GPRESSAVG: 341700 757.151 -105.592 -71.893 -91.232 402.917 -285.146 -57.9124 -278.167 -1255.43 ENERGY: 341700 6292.8161 12296.4691 5041.8966 266.9543 -114023.0951 1619.9328 1.7110 0.0000 35460.8144 -53042.5010 310.6856 -88503.3154 -52859.7957 311.0473 -12087.0307 232.2148 454618.9051 -33.2655 -31.7870 SMD 341800 -10.3405 -12.5122 4.42987 0 0 -171.604 PRESSURE: 341800 -11852.3 -43.4721 81.0458 -43.4721 -11651.7 -90.4643 89.116 -84.7794 -12888.3 GPRESSURE: 341800 642.512 12.5107 45.1331 -24.5141 678.136 -136.122 174.455 -275.957 -901.196 PRESSAVG: 341800 674.959 -107.441 20.9673 -107.441 454.138 -95.1643 30.7437 -97.8704 -1036.25 GPRESSAVG: 341800 669.099 -102.823 22.3138 -111.525 449.147 -81.471 31.7624 -102.756 -1045.25 ENERGY: 341800 6299.5175 12215.8322 5008.7430 245.6330 -113348.2435 1202.6144 1.6142 0.0000 35190.8051 -53183.4841 308.3199 -88374.2892 -52983.5986 309.5490 -12130.7810 139.8171 454863.1791 30.9502 24.3329 SMD 341900 -9.83275 -12.5342 4.73228 0 0 -192.684 PRESSURE: 341900 -12226.7 -315.888 -105.048 -315.888 -11575.7 -245.983 -100.873 -235.771 -13843.3 GPRESSURE: 341900 363.654 -232.126 153.487 -155.899 576.376 -269.805 -84.9847 -234.222 -1605.68 PRESSAVG: 341900 595.255 -117.888 75.7531 -117.888 532.146 -172.063 80.1779 -161.743 -1128.8 GPRESSAVG: 341900 604.405 -129.261 79.0504 -113.879 527.041 -175.46 72.8071 -159.089 -1120.45 ENERGY: 341900 6317.3080 12390.6332 5098.0152 263.9200 -113581.0972 1215.4071 0.6116 0.0000 35058.9621 -53236.2400 307.1648 -88295.2021 -53045.4300 308.6784 -12548.5540 -221.8839 455527.2952 -0.4652 3.6651 SMD 342000 -9.59887 -12.5025 4.78864 0 0 -196.67 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 342000 -11676.8 -259.065 -311.093 -259.065 -11514.2 193.586 -309.283 209.223 -13503.9 GPRESSURE: 342000 738.276 -250.485 -264.189 -27.7614 596.251 103.098 -99.6586 130.764 -1031.23 PRESSAVG: 342000 605.272 -164.857 -22.7462 -164.857 569.971 -99.0343 -21.7337 -85.9739 -1263.13 GPRESSAVG: 342000 597.818 -164.302 -16.099 -156.093 579.806 -100.818 -16.9685 -82.145 -1262.01 TIMING: 342000 CPU: 7934.7, 0.0232395/step Wall: 7934.7, 0.0232395/step, 36.5247 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 342000 6424.8081 12211.7894 5032.4554 241.7203 -113860.6604 1463.8433 1.0549 0.0000 35219.0133 -53265.9758 308.5671 -88484.9891 -53094.3647 308.9139 -12231.6272 101.0979 455193.6710 -29.2942 -28.1276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 342000 WRITING COORDINATES TO DCD FILE AT STEP 342000 WRITING COORDINATES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART VELOCITIES SMD 342100 -9.76425 -12.6782 4.93688 0 0 -207.039 PRESSURE: 342100 -11858 -350.728 -70.3544 -350.728 -11542.4 -439.521 -78.3116 -420.008 -13120.3 GPRESSURE: 342100 614.679 -231.454 -84.5192 -130.856 417.663 -207.844 3.86048 -236.667 -1062.69 PRESSAVG: 342100 596.793 -122.603 -77.0563 -122.603 709.568 -141.698 -80.8841 -124.334 -1202.62 GPRESSAVG: 342100 597.337 -117.959 -89.8619 -136.233 704.747 -140.126 -83.9426 -130.141 -1204.81 ENERGY: 342100 6352.6989 12308.9734 5021.7331 251.0361 -113659.1790 1272.9854 1.4717 0.0000 35316.8048 -53133.4755 309.4239 -88450.2803 -52940.3603 309.0643 -12173.5637 -10.1145 455951.1552 34.5797 32.4237 SMD 342200 -9.96989 -12.804 5.24055 0 0 -228.207 PRESSURE: 342200 -11545.6 -131.887 -214.038 -131.887 -11544.7 -330.861 -227.915 -313.61 -13208 GPRESSURE: 342200 739.729 -211.455 -34.8143 -243.421 642.4 -207.418 10.189 -74.6131 -1045.42 PRESSAVG: 342200 551.062 -89.6492 86.3293 -89.6492 545.474 -76.0326 78.019 -58.5226 -1127.39 GPRESSAVG: 342200 550.248 -102.906 93.2162 -83.8187 547.649 -80.8254 61.201 -58.216 -1129.79 ENERGY: 342200 6372.0478 12215.6488 5052.6433 232.5153 -113497.1174 1229.5909 1.5131 0.0000 35224.3012 -53168.8568 308.6134 -88393.1580 -52984.9848 308.5380 -12099.4450 112.2368 455536.2270 -10.2849 -10.6305 SMD 342300 -10.044 -12.7603 5.08168 0 0 -217.239 PRESSURE: 342300 -11495.8 91.1944 -338.492 91.1944 -10892.2 -264.185 -347.589 -253.852 -12159.8 GPRESSURE: 342300 922.761 -228.728 -178.557 -261.622 1084.98 -266.959 -226.287 -9.89783 -368.233 PRESSAVG: 342300 532.937 -122.964 -45.3335 -122.964 571.241 -141.44 -57.2816 -128.803 -1118.94 GPRESSAVG: 342300 538.652 -119.852 -51.4129 -125.804 570.282 -145.038 -40.4571 -108.119 -1116.33 ENERGY: 342300 6378.1920 12288.9322 5008.2239 240.8869 -113471.1052 1302.0412 0.6455 0.0000 35094.7394 -53157.4441 307.4783 -88252.1835 -52968.1134 308.4942 -11515.9473 546.5032 454866.1488 -4.9213 -2.4644 SMD 342400 -10.3477 -12.8129 4.98328 0 0 -210.472 PRESSURE: 342400 -12714.5 -64.349 37.9393 -64.349 -12206.3 -298.207 29.1804 -279.042 -13655.7 GPRESSURE: 342400 -201.711 -259.065 -84.8788 -136.335 30.7578 -74.948 -167.931 -101.153 -1727.39 PRESSAVG: 342400 544.219 -181.26 114.306 -181.26 503.497 -103.918 103.929 -89.4971 -1113.16 GPRESSAVG: 342400 546.366 -182.365 112.45 -175.178 510.673 -93.3762 102.187 -103.804 -1118.68 ENERGY: 342400 6331.5428 12249.4046 5079.0431 265.6972 -113071.5924 810.6277 1.5084 0.0000 35138.6597 -53195.1089 307.8631 -88333.7686 -53005.9710 308.6984 -12858.8662 -632.7806 456166.2164 -21.8144 -20.5472 SMD 342500 -10.526 -12.9147 4.91541 0 0 -205.825 PRESSURE: 342500 -11925 132.388 313.39 132.388 -11971.8 -245.098 313.753 -229.051 -13084.2 GPRESSURE: 342500 167.759 173.726 46.0844 33.917 463.871 -127.48 203.042 -282.904 -830.675 PRESSAVG: 342500 564.858 -132.663 86.548 -132.663 457.599 -121.928 81.4433 -107.943 -1068.79 GPRESSAVG: 342500 556.901 -125.279 87.8059 -136.945 458.346 -126.354 78.6541 -112.745 -1065.08 ENERGY: 342500 6356.7440 12293.4856 5085.1318 237.9545 -113587.1548 1172.5427 0.5042 0.0000 35240.3215 -53200.4705 308.7538 -88440.7920 -53006.1036 308.4424 -12327.0045 -66.3484 454852.2330 -15.4434 -16.6111 SMD 342600 -10.64 -12.9207 5.06746 0 0 -216.459 PRESSURE: 342600 -11421.2 34.9822 -288.504 34.9822 -12040.8 125.365 -281.305 141.455 -13172 GPRESSURE: 342600 471.338 -118.308 -43.9629 -126.884 229.753 176.719 -56.8278 70.5648 -823.279 PRESSAVG: 342600 625.459 -134.625 127.005 -134.625 366.009 -59.5027 128.669 -41.8927 -965.34 GPRESSAVG: 342600 618.592 -136.645 132.082 -140.018 355.82 -65.9856 132.069 -35.4981 -960.3 ENERGY: 342600 6327.9590 12354.8877 5064.0996 247.6329 -113205.8907 967.8081 1.4189 0.0000 35050.0238 -53192.0607 307.0865 -88242.0845 -53003.1784 308.9946 -12211.3519 -40.7292 455878.4149 8.7096 4.7044 SMD 342700 -11.4198 -12.7322 5.00059 0 0 -211.882 PRESSURE: 342700 -11609.7 -244.115 141.447 -244.115 -12455.9 358.481 149.372 381.735 -13245.8 GPRESSURE: 342700 873.356 -347.655 335.021 -352.514 308.157 205.692 358.837 344.623 -1141.79 PRESSAVG: 342700 657.615 -199.835 83.7388 -199.835 411.798 -22.1984 90.6519 -3.83082 -1017.25 GPRESSAVG: 342700 668.633 -191.359 86.2168 -197.002 416.761 -10.4775 90.4046 -2.22083 -1027.09 ENERGY: 342700 6327.0121 12193.7378 5090.2990 233.5023 -113890.9386 1382.2767 3.1825 0.0000 35522.6599 -53138.2684 311.2275 -88660.9282 -52951.6945 310.0759 -12437.1055 13.2424 454472.0920 17.3883 19.4347 SMD 342800 -11.1876 -13.012 5.06591 0 0 -216.49 PRESSURE: 342800 -11792 -521.769 3.19898 -521.769 -12236.9 -104.252 8.38616 -78.5413 -13404.9 GPRESSURE: 342800 424.291 -460.798 -43.9008 -430.55 313.588 -216.592 -52.3128 -46.1767 -1345.6 PRESSAVG: 342800 524.447 -125.975 59.4268 -125.975 506.314 51.8593 64.5075 78.3739 -1090.51 GPRESSAVG: 342800 527.723 -140.156 48.8933 -116.812 504.756 46.8608 59.3444 76.3246 -1095.08 ENERGY: 342800 6341.8416 12246.1864 5065.8586 246.1079 -113478.9880 932.6140 2.5257 0.0000 35470.2151 -53173.6387 310.7680 -88643.8538 -52985.4696 310.1933 -12477.9455 -202.5726 455355.5172 -19.9150 -20.8676 SMD 342900 -10.916 -13.508 5.29741 0 0 -232.644 PRESSURE: 342900 -11307.1 -322.529 126.583 -322.529 -11801.7 -218.299 138.211 -193.99 -13206.8 GPRESSURE: 342900 964.128 -32.2116 63.7249 -113.769 531.358 -208.674 115.053 -25.5677 -935.675 PRESSAVG: 342900 708.477 -178.633 13.4476 -178.633 505.932 -34.0021 21.0268 -8.31736 -1185.65 GPRESSAVG: 342900 703.091 -170.777 19.6644 -176.956 500.432 -38.3232 20.8812 -12.6661 -1178.93 ENERGY: 342900 6306.0824 12343.4674 5051.5266 261.9407 -113765.1447 1385.0676 3.2712 0.0000 35263.9686 -53149.8202 308.9610 -88413.7889 -52969.5940 309.8096 -12105.1912 186.6035 454217.8718 9.5879 8.1986 SMD 343000 -10.8189 -13.3858 5.0044 0 0 -212.355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 343000 -11383.3 -329.614 148.616 -329.614 -11939 -425.698 161.851 -416.745 -13547.4 GPRESSURE: 343000 720.587 -18.6275 142.188 -199.527 237.171 -321.508 -62.1045 -336.214 -1330.47 PRESSAVG: 343000 828.576 -107.334 18.7519 -107.334 601.144 -118.803 32.0629 -102.906 -1354.48 GPRESSAVG: 343000 814.912 -104.833 13.4795 -119.16 605.771 -105.439 42.5277 -106.742 -1350.35 TIMING: 343000 CPU: 7958.09, 0.0233846/step Wall: 7958.09, 0.0233846/step, 36.7463 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 343000 6405.9440 12288.1138 5071.8412 241.6378 -113604.4783 1234.3838 2.1606 0.0000 35229.2925 -53131.1047 308.6572 -88360.3972 -52948.8655 309.4863 -12289.8796 -124.2367 455090.8234 25.0816 23.4442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 343000 WRITING COORDINATES TO DCD FILE AT STEP 343000 WRITING COORDINATES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART VELOCITIES SMD 343100 -10.7734 -13.1893 4.96761 0 0 -209.869 PRESSURE: 343100 -11579 -129.968 -197.3 -129.968 -11002.8 338.008 -188.275 353.268 -13973 GPRESSURE: 343100 451.785 10.4359 -22.5529 5.89911 751.282 301.522 -164.671 254.166 -1202.77 PRESSAVG: 343100 662.401 -47.0814 48.9065 -47.0814 599.133 42.5224 58.1296 54.9088 -1260.51 GPRESSAVG: 343100 677.192 -46.8107 53.029 -41.0084 599.825 29.6575 52.5923 61.6894 -1260.2 ENERGY: 343100 6488.4568 12263.8244 5056.0444 245.3406 -113506.7574 1190.6822 2.1581 0.0000 35073.8128 -53186.4380 307.2949 -88260.2509 -53009.1861 309.4254 -12184.9527 0.0974 455536.2405 0.3428 5.6059 SMD 343200 -10.8241 -12.9081 4.72806 0 0 -193.295 PRESSURE: 343200 -11161.1 -139.799 -381.803 -139.799 -11268.9 278.09 -377.887 284.426 -13695 GPRESSURE: 343200 1037.32 -168.853 -347.011 7.42693 923.505 197.807 -163.639 197.939 -1036.04 PRESSAVG: 343200 684.28 -122.341 83.0171 -122.341 556.042 -52.617 87.6605 -40.4709 -1327.3 GPRESSAVG: 343200 679.328 -127.816 73.3548 -131.121 566.982 -50.2402 94.0209 -44.156 -1325.11 ENERGY: 343200 6339.3590 12276.8918 5101.7357 258.0249 -113819.3860 1497.4823 1.7248 0.0000 35033.3182 -53310.8492 306.9401 -88344.1675 -53127.4704 308.4990 -12041.6742 308.2589 454223.6541 -28.9930 -26.2659 SMD 343300 -10.5869 -13.1858 4.98653 0 0 -211.322 PRESSURE: 343300 -11881.8 85.7234 -80.1007 85.7234 -12053.4 -187.767 -71.1763 -182.275 -14251.4 GPRESSURE: 343300 615.747 -167.173 -75.7779 -35.0051 509.445 -211.464 -25.6197 -50.3173 -1725.93 PRESSAVG: 343300 707.227 -113.402 -96.0121 -113.402 666.059 -47.1748 -88.7043 -44.5808 -1323.1 GPRESSAVG: 343300 710.539 -115.04 -86.9879 -96.891 663.794 -53.0473 -94.4432 -49.5731 -1326.38 ENERGY: 343300 6362.7278 12228.0923 5090.8829 228.5300 -113641.6092 1204.2494 0.7046 0.0000 35216.2329 -53310.1894 308.5427 -88526.4223 -53122.8916 308.5238 -12728.8672 -200.2478 455288.4693 16.7289 15.9843 SMD 343400 -10.4011 -13.5226 4.90791 0 0 -205.93 PRESSURE: 343400 -11268.4 -115.189 -243.366 -115.189 -11756.1 -121.853 -235.259 -113.729 -14002.7 GPRESSURE: 343400 890.313 -400.864 12.3558 -296.573 601.866 -25.6444 -128.924 6.08713 -1500.18 PRESSAVG: 343400 655.548 -222.792 61.3808 -222.792 587.982 -126.836 71.1563 -117.737 -1200.2 GPRESSAVG: 343400 651.973 -220.843 71.5969 -232.435 584.416 -123.41 67.6701 -105.345 -1203.54 ENERGY: 343400 6361.4718 12192.9011 5057.9764 252.8691 -113511.6158 973.8788 0.4070 0.0000 35295.7356 -53376.3760 309.2393 -88672.1116 -53182.3060 308.6063 -12342.3869 -2.6666 454808.5275 14.4447 10.9497 SMD 343500 -10.3089 -13.1649 4.78743 0 0 -197.628 PRESSURE: 343500 -11503.5 97.3361 240.27 97.3361 -11528.6 -25.3179 246.061 -17.9284 -13704.3 GPRESSURE: 343500 677.438 44.1995 189.892 31.1163 702.251 -68.9974 116.884 -140.871 -1501.81 PRESSAVG: 343500 801.1 -130.441 78.2318 -130.441 597.038 -96.3975 85.4743 -88.2873 -1298.34 GPRESSAVG: 343500 800.174 -130.048 71.1704 -129.275 595.605 -93.2572 87.6013 -97.7436 -1297.11 ENERGY: 343500 6442.6059 12298.8903 5055.5436 247.4476 -113478.5073 1100.7657 0.3542 0.0000 35074.0790 -53258.8210 307.2973 -88332.9001 -53071.7770 308.1510 -12245.4534 -40.7069 454336.4694 33.2650 32.8890 SMD 343600 -10.0712 -12.8194 4.56244 0 0 -182.066 PRESSURE: 343600 -11211.9 3.23033 -46.7791 3.23033 -12117.3 118.674 -39.2449 131.766 -13571.8 GPRESSURE: 343600 471.777 119.407 -113.079 -67.3118 337.483 -97.7338 -65.6109 165.599 -1524.6 PRESSAVG: 343600 673.7 -107.608 46.0287 -107.608 557.152 -113.507 54.1006 -104.483 -1209.73 GPRESSAVG: 343600 673.637 -102.47 49.698 -107.021 554.521 -115.732 46.3555 -103.28 -1210.86 ENERGY: 343600 6389.3984 12288.0803 5042.1905 226.0127 -113414.9217 1097.0411 1.5937 0.0000 35270.1261 -53100.4789 309.0149 -88370.6050 -52917.4322 309.1297 -12300.3488 -238.4460 455981.4012 7.0409 5.7663 SMD 343700 -10.0009 -12.4759 4.71186 0 0 -192.517 PRESSURE: 343700 -10990.2 -306.833 177.691 -306.833 -11578.2 -176.047 183.385 -168.068 -13247.5 GPRESSURE: 343700 676.312 -76.5758 205.292 -189.027 289.383 26.3225 200.325 24.177 -1189.28 PRESSAVG: 343700 641.36 -70.4636 52.563 -70.4636 559.56 -118.889 59.073 -106.254 -1170.43 GPRESSAVG: 343700 636.977 -65.5724 53.9218 -69.7594 557.956 -117.248 65.6023 -105.688 -1168.95 ENERGY: 343700 6416.8625 12235.8711 5092.3169 243.9797 -113147.7278 962.9725 1.1082 0.0000 35124.0424 -53070.5744 307.7350 -88194.6168 -52888.4866 309.3631 -11938.6241 -74.5270 455831.0538 10.1648 8.6616 SMD 343800 -9.99523 -12.0317 4.85219 0 0 -202.336 PRESSURE: 343800 -11177.9 -432.579 87.6045 -432.579 -11482.6 -469.549 88.6139 -471.449 -13646.2 GPRESSURE: 343800 534.448 -542.175 328.882 -376.639 689.762 -240.228 173.797 -211.982 -1434.61 PRESSAVG: 343800 662.512 -204 -22.1038 -204 598.118 -111.331 -17.6921 -110.278 -1274.67 GPRESSAVG: 343800 673.466 -197.564 -27.6451 -208.202 603.111 -110.469 -10.0815 -124.072 -1277.23 ENERGY: 343800 6374.7007 12236.6922 5012.2821 248.7088 -113580.3497 1408.1415 1.6237 0.0000 35262.3160 -53035.8846 308.9465 -88298.2006 -52850.8359 309.7950 -12102.2439 -70.1341 454883.0451 -4.6799 -0.2176 SMD 343900 -9.75337 -12.2076 5.09093 0 0 -218.993 PRESSURE: 343900 -11538.9 -305.63 -274.397 -305.63 -11896.9 -162.516 -263.163 -150.534 -13369.9 GPRESSURE: 343900 556.318 -153.785 66.3944 -243.474 477.819 -80.2181 -117.147 -51.9625 -1078.83 PRESSAVG: 343900 646.422 -145.656 -28.7334 -145.656 534.097 -84.0855 -23.2524 -78.5951 -1221.03 GPRESSAVG: 343900 648.029 -163.904 -34.2278 -131.195 538.719 -81.7693 -26.8754 -68.5389 -1224.65 ENERGY: 343900 6355.2267 12222.1052 4987.5679 246.2414 -113556.1856 1283.5370 1.5167 0.0000 35358.3950 -53101.5958 309.7883 -88459.9908 -52921.2463 309.3956 -12268.5873 -14.8979 454597.4633 -13.5043 -12.6325 SMD 344000 -10.3864 -12.3532 5.1289 0 0 -221.7 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 344000 -11261.7 -136.094 2.95956 -136.094 -11544.7 -136.512 3.67414 -123.573 -13226 GPRESSURE: 344000 983.774 0.00913973 86.3055 -61.7644 656.602 -39.4554 200.138 -132.866 -856.486 PRESSAVG: 344000 636.88 -87.0458 131.444 -87.0458 584.711 -40.1251 138.362 -28.8826 -1206.49 GPRESSAVG: 344000 636.598 -76.33 128.36 -92.2445 578.655 -48.1437 131.808 -32.885 -1199.6 TIMING: 344000 CPU: 7981.38, 0.0232911/step Wall: 7981.38, 0.0232911/step, 36.5929 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 344000 6355.7320 12262.9254 5060.8630 253.2331 -113591.6743 1367.5955 0.9198 0.0000 35130.3151 -53160.0906 307.7900 -88290.4056 -52976.0179 308.8882 -12010.7969 261.2966 453968.3553 5.0327 5.2175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 344000 WRITING COORDINATES TO DCD FILE AT STEP 344000 WRITING COORDINATES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART VELOCITIES SMD 344100 -10.5467 -12.3142 5.46836 0 0 -245.355 PRESSURE: 344100 -11905.6 -67.1196 -172.26 -67.1196 -12091.7 -356.069 -163.804 -344.976 -13451.9 GPRESSURE: 344100 322.034 52.8164 -120.084 33.3731 295.154 -336.821 24.7675 -219.829 -1292.6 PRESSAVG: 344100 631.231 -61.714 -35.9757 -61.714 639.89 -72.7382 -29.796 -61.4134 -1183.73 GPRESSAVG: 344100 625.967 -68.8499 -24.1807 -71.2844 638.594 -64.4722 -22.1201 -60.3494 -1181.9 ENERGY: 344100 6357.4842 12240.3219 5048.3552 271.9449 -113353.2490 1118.8881 1.3751 0.0000 35133.2628 -53181.6168 307.8158 -88314.8796 -52996.3553 309.2236 -12483.0966 -225.1373 454453.7075 29.1293 27.5543 SMD 344200 -10.2272 -12.2615 4.9943 0 0 -212.488 PRESSURE: 344200 -11194.2 -127.949 21.4114 -127.949 -11367.6 -23.748 34.6714 -8.52366 -13230.2 GPRESSURE: 344200 923.234 -193.648 128.784 -25.1829 800.888 -177.836 48.3625 -159.637 -1143.02 PRESSAVG: 344200 639.882 -58.0784 -11.9839 -58.0784 530.593 -157.75 -3.10352 -144.726 -1326.16 GPRESSAVG: 344200 642.174 -52.4861 -13.7443 -52.3463 530.394 -156.494 -3.87361 -137 -1333.67 ENERGY: 344200 6332.2148 12219.3926 5039.2783 241.2523 -113395.2005 1145.2079 2.5894 0.0000 35106.8834 -53308.3817 307.5847 -88415.2650 -53125.3096 307.8449 -11930.6786 193.6994 454416.4872 -51.8946 -53.6990 LDB: ============= START OF LOAD BALANCING ============== 8030.46 LDB: ============== END OF LOAD BALANCING =============== 8030.46 SMD 344300 -10.1127 -12.5836 5.08336 0 0 -218.745 PRESSURE: 344300 -11695.2 -77.5402 155.792 -77.5402 -11225.1 -118.962 159.585 -112.096 -13319.5 GPRESSURE: 344300 527.724 51.5098 172.091 -36.3132 553.509 -111.765 -6.86642 -247.989 -1221.39 PRESSAVG: 344300 715.28 8.1557 -58.6414 8.1557 575.407 39.1896 -51.4961 47.0029 -1198.03 GPRESSAVG: 344300 712.244 -2.72175 -56.7056 7.9174 563.674 36.7581 -64.0832 47.2125 -1195.91 ENERGY: 344300 6252.1412 12345.4183 5036.9346 244.5204 -113484.7077 1108.9846 1.9056 0.0000 35168.4027 -53326.4004 308.1237 -88494.8031 -53142.1174 308.5086 -12079.9116 -46.7197 454373.3462 30.8869 26.6706 LDB: ============= START OF LOAD BALANCING ============== 8032.78 LDB: TIME 8032.78 LOAD: AVG 1.54165 MAX 1.59474 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26227 LDB: TIME 8032.78 LOAD: AVG 1.54165 MAX 1.59474 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26227 LDB: ============== END OF LOAD BALANCING =============== 8032.78 SMD 344400 -10.3015 -12.8438 4.93802 0 0 -208.716 PRESSURE: 344400 -11466.8 -267.472 130.995 -267.472 -11583.5 -116.997 133.727 -121.799 -13785.8 GPRESSURE: 344400 674.064 2.76085 109.024 -102.482 82.6754 -242.106 -22.2484 -272.128 -1504.04 PRESSAVG: 344400 657.836 -39.2844 23.2516 -39.2844 594.625 -51.615 27.6405 -50.8297 -1317.85 GPRESSAVG: 344400 662.173 -31.9871 14.9947 -45.9585 603.752 -55.5822 39.0798 -49.7198 -1319.38 ENERGY: 344400 6412.8748 12345.2750 5067.4493 233.8079 -113488.3024 1063.5040 1.0205 0.0000 34979.2575 -53385.1134 306.4665 -88364.3709 -53205.1304 309.2949 -12278.6862 -249.0991 455451.3836 -21.7980 -17.8191 SMD 344500 -10.3878 -13.1899 4.75965 0 0 -196.393 PRESSURE: 344500 -11203.5 -379.64 156.539 -379.64 -11226.8 81.2202 160.236 83.4042 -13599.2 GPRESSURE: 344500 476.606 -210.23 234.007 -275.456 717.424 36.5975 294.197 -108.105 -1157.23 PRESSAVG: 344500 750.999 -123.592 -23.2621 -123.592 625.319 24.0822 -21.6573 24.3353 -1222.91 GPRESSAVG: 344500 748.894 -122 -9.76742 -120.223 620.33 23.5655 -26.2275 25.2761 -1222.01 ENERGY: 344500 6366.8437 12316.5109 5019.0020 241.1917 -113527.3245 1187.3217 1.3836 0.0000 34974.2245 -53420.8464 306.4224 -88395.0709 -53243.8367 308.0596 -12009.8405 12.2657 455128.8995 51.1371 49.0704 SMD 344600 -10.3942 -12.671 4.59682 0 0 -185.149 PRESSURE: 344600 -12167.5 -213.073 235.138 -213.073 -11510.2 -5.44023 237.735 4.13533 -13334.7 GPRESSURE: 344600 336.802 -189.535 385.032 -190.512 592.085 -20.9768 333.042 58.2033 -1300.42 PRESSAVG: 344600 536.207 -215.88 82.697 -215.88 565.317 46.6751 84.1134 52.4779 -1180.69 GPRESSAVG: 344600 534.848 -218.13 82.8224 -217.539 573.777 46.9814 90.543 52.9693 -1179.63 ENERGY: 344600 6392.6232 12173.2665 4990.2436 248.2317 -113494.8550 1134.4223 0.4423 0.0000 35098.0289 -53457.5966 307.5071 -88555.6255 -53277.2847 308.2078 -12337.4450 -123.8451 455586.0828 -26.3882 -23.6674 SMD 344700 -10.2354 -12.2522 5.11666 0 0 -221.337 PRESSURE: 344700 -11565.5 -222.642 68.8697 -222.642 -11606.4 338.455 73.4102 347.766 -13137.7 GPRESSURE: 344700 708.367 -226.366 101.627 -238.203 649.54 375.149 191.645 357.318 -1221.41 PRESSAVG: 344700 731.119 -170.621 59.5527 -170.621 543.551 76.4098 62.6206 85.0475 -1185.19 GPRESSAVG: 344700 728.993 -162.842 57.7523 -176.067 548.296 77.3088 60.0688 74.8572 -1184.51 ENERGY: 344700 6384.3052 12194.0292 5005.9526 262.8849 -113275.0183 919.9228 0.6389 0.0000 35060.9207 -53446.3640 307.1820 -88507.2847 -53260.4530 307.6296 -12103.1967 45.4979 455160.8475 29.8261 30.9280 SMD 344800 -9.92627 -11.8698 4.7532 0 0 -196.153 PRESSURE: 344800 -11703.4 -513.669 144.352 -513.669 -11802.6 -83.0504 150.748 -88.3744 -13328.1 GPRESSURE: 344800 458.833 -176.547 -36.1489 -311.632 572.73 -11.4321 162.072 -16.2432 -1229.64 PRESSAVG: 344800 683.301 -214.817 123.042 -214.817 552.342 99.3876 129.155 102.521 -1260.02 GPRESSAVG: 344800 698.197 -225.563 115.708 -194.998 543.269 98.1111 126.743 111.812 -1262.17 ENERGY: 344800 6357.5978 12212.9908 5003.2591 239.0112 -113353.9300 891.9234 0.8282 0.0000 35183.6289 -53464.6906 308.2571 -88648.3195 -53284.4241 308.0027 -12278.0626 -66.0267 454821.4350 -8.1243 -6.9026 SMD 344900 -9.60983 -11.885 4.90363 0 0 -206.674 PRESSURE: 344900 -11387.2 -303.87 331.089 -303.87 -12072.5 279.717 337.801 281.397 -13162 GPRESSURE: 344900 738.73 -153.652 328.418 -126.968 397.373 -86.9522 161.164 76.1719 -879.729 PRESSAVG: 344900 672.208 -138.887 73.1609 -138.887 551.982 120.465 78.653 120.231 -1241.77 GPRESSAVG: 344900 663.457 -140.581 75.3854 -155.615 547.912 118.577 62.574 122.571 -1234.31 ENERGY: 344900 6347.0117 12184.6296 5020.8698 227.4769 -113448.1779 1054.4818 0.9780 0.0000 35209.5605 -53403.1697 308.4843 -88612.7301 -53223.2217 308.0383 -12207.2485 85.4580 454363.9154 -5.8606 -7.6480 SMD 345000 -10.137 -11.9684 4.59629 0 0 -185.39 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 345000 -11251.6 -230.832 288.76 -230.832 -11408.1 400.75 297.532 404.87 -13310.2 GPRESSURE: 345000 1173.67 -327.067 388.314 -239.385 808.374 414.796 452.227 272.767 -1130.35 PRESSAVG: 345000 804.472 -173.111 8.8301 -173.111 502.197 43.0444 15.3405 47.1973 -1307.08 GPRESSAVG: 345000 793.302 -177.575 12.6243 -168.214 507.928 50.0731 34.8474 32.4535 -1309.84 TIMING: 345000 CPU: 8004.73, 0.0233486/step Wall: 8004.73, 0.0233486/step, 36.6768 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 345000 6360.2751 12096.8344 5082.5680 266.3086 -113536.4471 1195.0328 1.3460 0.0000 35171.9804 -53362.1017 308.1550 -88534.0821 -53179.4689 308.4642 -11989.9615 283.8998 454352.3460 -0.1363 -2.8708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING COORDINATES TO DCD FILE AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES SMD 345100 -9.74437 -12.1953 5.23705 0 0 -229.979 PRESSURE: 345100 -11707 -212.699 -252.158 -212.699 -11864.9 213.904 -247.939 229.198 -13855.7 GPRESSURE: 345100 642.681 -108.624 -207.656 -279.783 511.227 65.4848 -123.21 14.2135 -1837.43 PRESSAVG: 345100 836.978 -174.038 15.9263 -174.038 565.87 39.8311 19.1048 52.4668 -1306.22 GPRESSAVG: 345100 844.46 -160.702 13.2307 -179.338 560.746 35.387 20.3272 59.6107 -1310.63 ENERGY: 345100 6259.6774 12306.8529 5032.5140 243.1245 -113333.6939 903.5170 0.7122 0.0000 35162.5875 -53424.7085 308.0727 -88587.2960 -53234.9810 307.9821 -12475.8449 -227.8408 454970.4476 32.2097 31.5264 SMD 345200 -9.63649 -11.9184 4.98246 0 0 -212.36 PRESSURE: 345200 -11970.7 -57.5912 -196.353 -57.5912 -12345.8 474.854 -187.896 482.276 -13687.6 GPRESSURE: 345200 613.31 -47.0234 -207.41 2.16512 203.38 179.834 -113.68 177.483 -1520.09 PRESSAVG: 345200 890.51 -99.3385 65.0843 -99.3385 429.191 28.7955 71.9226 41.5792 -1367.31 GPRESSAVG: 345200 895.215 -98.4499 68.0724 -100.248 429.416 21.822 68.3142 45.3619 -1364.26 ENERGY: 345200 6424.4158 12265.0515 5074.8176 234.1566 -113307.1500 951.1142 0.7444 0.0000 34995.7449 -53361.1050 306.6110 -88356.8499 -53185.8616 308.3605 -12668.0197 -234.4674 454855.6882 -15.8708 -13.2098 SMD 345300 -10.2788 -12.0539 4.87289 0 0 -204.817 PRESSURE: 345300 -11389.9 -167.71 -87.1003 -167.71 -11799.2 239.37 -76.2137 246.828 -13070.2 GPRESSURE: 345300 841.902 -234.723 31.0545 -128.462 528.047 -101.383 254.191 15.7821 -1016.54 PRESSAVG: 345300 827.781 -72.3599 -52.8873 -72.3599 469.523 26.8389 -42.2951 35.9453 -1259 GPRESSAVG: 345300 825.408 -73.0844 -50.0187 -76.931 472.483 31.1623 -42.9312 30.2209 -1259.17 ENERGY: 345300 6291.8282 12153.4541 5048.7771 245.0588 -113350.2495 1087.4446 1.1831 0.0000 35155.1339 -53367.3697 308.0074 -88522.5036 -53179.7215 307.9328 -12086.4159 117.8024 454550.4624 12.7665 12.9080 SMD 345400 -10.0548 -12.1925 4.88373 0 0 -205.639 PRESSURE: 345400 -11688.5 63.9813 159.664 63.9813 -12120.9 389.189 164.746 389.595 -13224.7 GPRESSURE: 345400 507.797 -31.6385 119.313 137.892 372.022 237.183 105.848 319.687 -1100.96 PRESSAVG: 345400 749.747 -71.1514 5.54199 -71.1514 422.303 117.643 14.0645 119.2 -1215.6 GPRESSAVG: 345400 743.46 -75.6093 -7.05073 -64.2213 432.523 119.691 19.6834 116.877 -1213.62 ENERGY: 345400 6380.5784 12182.6112 5020.4355 264.9630 -113373.6539 1062.8717 1.2156 0.0000 35124.3956 -53336.5828 307.7381 -88460.9784 -53150.2871 308.2996 -12344.6898 -73.7143 454251.7181 -14.5154 -12.5444 SMD 345500 -9.68889 -12.2975 4.82683 0 0 -201.755 PRESSURE: 345500 -12080.7 15.1433 -133.12 15.1433 -12580.2 200.272 -119.199 190.497 -13534.1 GPRESSURE: 345500 401.689 15.4175 -234.675 -35.2943 -82.2882 146.208 -49.7583 259.997 -1430.85 PRESSAVG: 345500 705.408 -22.4806 7.81097 -22.4806 513.044 54.2054 16.2193 48.3771 -1159.76 GPRESSAVG: 345500 712.841 -18.136 11.9935 -19.3306 504.092 53.8189 3.67625 57.1359 -1158.54 ENERGY: 345500 6418.1457 12192.8871 5076.4085 258.6208 -113050.3613 836.6118 1.2491 0.0000 34945.4458 -53320.9926 306.1703 -88266.4383 -53140.6277 307.6764 -12731.6395 -370.4837 454707.9426 19.5629 19.4634 SMD 345600 -9.84347 -12.0731 4.83056 0 0 -202.084 PRESSURE: 345600 -11366.4 61.2511 101.501 61.2511 -12560.5 265.736 107.147 252.838 -13727.3 GPRESSURE: 345600 849.21 -223.058 18.614 -125.596 -77.3984 143.309 3.49773 190.452 -1374.91 PRESSAVG: 345600 858.189 -72.7165 69.2221 -72.7165 349.955 123.449 80.3095 110.798 -1121.44 GPRESSAVG: 345600 853.89 -73.0276 72.1388 -63.4777 349.065 124.172 79.5824 108.738 -1131.25 ENERGY: 345600 6343.9625 12202.4992 5058.8114 252.6082 -113151.1933 755.1866 0.9741 0.0000 35309.8594 -53227.2921 309.3630 -88537.1514 -53041.9039 307.8476 -12551.3916 -201.0338 454793.5667 28.9009 23.9014 SMD 345700 -10.1615 -12.013 4.95566 0 0 -210.845 PRESSURE: 345700 -11002 -192.164 -51.9076 -192.164 -11790.5 408.735 -33.6616 403.605 -13383.5 GPRESSURE: 345700 1076.99 -21.6343 -406.38 35.9862 678.255 129.876 -31.571 270.751 -1043.62 PRESSAVG: 345700 809.198 -136.892 20.5301 -136.892 385.106 50.0266 32.2812 42.5823 -1165.57 GPRESSAVG: 345700 802.115 -139.103 24.5431 -145.36 387.366 48.9318 26.477 31.2619 -1166.04 ENERGY: 345700 6393.6968 12224.6932 5035.4053 248.5153 -113342.7374 1143.4089 1.8124 0.0000 35102.6416 -53192.5639 307.5475 -88295.2055 -53006.9842 309.2409 -12058.6761 237.2095 454744.1761 9.5776 7.8130 SMD 345800 -10.1681 -12.4119 4.4873 0 0 -178.374 PRESSURE: 345800 -10949.4 -136.355 300.699 -136.355 -11211.6 12.5712 318.466 8.68916 -12883.2 GPRESSURE: 345800 1022.04 -231.569 155.305 1.36047 878.06 -170.489 226.175 -55.6309 -822.706 PRESSAVG: 345800 687.838 -48.2207 1.82164 -48.2207 389.053 -70.9342 21.3593 -73.5766 -1205.65 GPRESSAVG: 345800 696.091 -49.5184 -4.03539 -45.0652 386.59 -80.1984 21.7333 -66.2331 -1200.03 ENERGY: 345800 6420.0239 11991.5929 5002.9976 247.4962 -113098.4026 1091.2177 1.3982 0.0000 35142.0085 -53201.6676 307.8924 -88343.6761 -53020.0920 308.6899 -11681.4109 359.1303 455027.6561 -42.9197 -39.1174 SMD 345900 -9.95397 -12.8023 4.30495 0 0 -165.774 PRESSURE: 345900 -12248.8 -153.367 -164.804 -153.367 -11665.2 31.3765 -148.865 24.1972 -13636.9 GPRESSURE: 345900 93.969 -24.571 -188.215 -124.774 333.245 -104.381 -107.659 -18.656 -1469.64 PRESSAVG: 345900 707.406 -122.377 -9.84597 -122.377 499.976 -59.976 6.89435 -68.2769 -1185.08 GPRESSAVG: 345900 707.515 -115.061 -15.5732 -124.281 500.269 -53.5842 25.3559 -65.8872 -1185.07 ENERGY: 345900 6439.7421 12190.9889 4989.3769 249.1864 -113435.5214 1052.2461 2.5127 0.0000 35223.8909 -53287.5774 308.6098 -88511.4683 -53109.7156 308.0618 -12516.9798 -347.4748 454638.2262 7.4354 7.5724 SMD 346000 -10.093 -13.3641 4.62291 0 0 -187.935 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 346000 -11595.2 -263.674 -74.6874 -263.674 -11988.6 -3.89807 -56.9804 -11.3811 -13791.2 GPRESSURE: 346000 846.933 -207.326 -59.0382 -307.779 486.625 -69.8007 -176.636 -132.118 -1611.34 PRESSAVG: 346000 719.182 -143.153 88.7478 -143.153 596.25 -65.9284 103.835 -72.7155 -1362.18 GPRESSAVG: 346000 721.879 -152.611 85.9268 -147.733 595.455 -56.8024 95.3556 -78.4715 -1360.78 TIMING: 346000 CPU: 8028.17, 0.0234396/step Wall: 8028.17, 0.0234396/step, 36.8132 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 346000 6439.6331 12095.4569 5017.5101 266.2423 -113588.9800 1235.9487 2.6710 0.0000 35215.7428 -53315.7751 308.5384 -88531.5179 -53129.0516 309.2976 -12458.3467 -92.5955 455413.6642 -15.5831 -14.4826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 346000 WRITING COORDINATES TO DCD FILE AT STEP 346000 WRITING COORDINATES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART VELOCITIES SMD 346100 -9.8296 -12.875 4.55221 0 0 -183.092 PRESSURE: 346100 -11671.6 102.303 285.429 102.303 -11281.5 -137.136 302.537 -150.364 -12672.6 GPRESSURE: 346100 687.124 52.7436 372.488 257.913 922.376 -37.5336 362.453 -192.659 -672.896 PRESSAVG: 346100 758.42 -129.084 100.696 -129.084 524.151 -128.466 119.472 -143.222 -1197.73 GPRESSAVG: 346100 763.06 -132.107 102.171 -124.15 520.793 -129.293 121.891 -133.947 -1206.08 ENERGY: 346100 6299.6106 12270.0372 4988.4782 235.3050 -113709.3266 1257.2661 2.0053 0.0000 35410.7640 -53245.8602 310.2471 -88656.6242 -53057.5775 308.8622 -11875.2595 312.2012 455992.2507 28.2795 25.9255 SMD 346200 -9.83828 -12.8604 4.68386 0 0 -192.308 PRESSURE: 346200 -11770.8 98.1724 372.772 98.1724 -11982.9 -306.948 385.555 -313.971 -12987.3 GPRESSURE: 346200 629.494 -111.284 291.882 -38.9427 432.578 -230.76 282.79 -163.577 -947.17 PRESSAVG: 346200 604.948 -157.373 228 -157.373 467.144 -133.502 242.01 -142.898 -1162.37 GPRESSAVG: 346200 601.457 -151.496 242.568 -160.316 465.921 -130.936 233.319 -141.493 -1154.62 ENERGY: 346200 6418.5231 12223.4628 5057.8689 248.5842 -113924.7536 1616.3408 1.6773 0.0000 35142.4194 -53215.8772 307.8960 -88358.2965 -53030.4977 308.8174 -12246.9726 38.3005 455039.9338 -30.0920 -29.0796 SMD 346300 -9.74782 -13.1435 4.87511 0 0 -205.666 PRESSURE: 346300 -11308.2 124.808 308.385 124.808 -12221.8 -352.006 321.898 -358.196 -13064.6 GPRESSURE: 346300 1067.27 -115.866 345.92 -39.4972 -0.996879 -371.932 415.621 -288.225 -1118.9 PRESSAVG: 346300 706.994 -154.618 220.782 -154.618 480.94 -124.357 236.579 -131.682 -1147.57 GPRESSAVG: 346300 709.332 -145.272 210.042 -159.364 484.021 -128.294 236.896 -143.749 -1142.13 ENERGY: 346300 6297.2194 12218.1283 5042.1400 242.5448 -113381.6598 1172.0681 1.5186 0.0000 35190.7473 -53217.2933 308.3194 -88408.0406 -53027.1329 308.3212 -12198.1852 -17.5396 455881.5464 13.4535 17.0739 SMD 346400 -9.45268 -12.4479 4.79789 0 0 -200.37 PRESSURE: 346400 -11639.2 33.895 39.2728 33.895 -11598.5 49.0294 39.1354 57.5402 -13719 GPRESSURE: 346400 783.361 -200.361 29.802 -83.117 762.621 -59.7616 138.325 -54.1723 -1574.83 PRESSAVG: 346400 809.339 -99.7753 192.968 -99.7753 379.775 -62.9996 194.408 -61.0817 -1179.08 GPRESSAVG: 346400 799.676 -109.447 196.651 -87.1742 382.828 -66.7899 196.544 -58.7508 -1185.66 ENERGY: 346400 6418.9247 12225.0022 5061.4365 252.8283 -113631.8308 1270.9113 0.2352 0.0000 35118.3824 -53284.1104 307.6854 -88402.4928 -53107.0124 308.5414 -12318.9049 -9.6155 455035.7784 3.3449 -1.0505 SMD 346500 -9.45586 -11.9725 4.99966 0 0 -214.458 PRESSURE: 346500 -11682.5 -235.639 157.14 -235.639 -11539.1 -52.203 159.261 -34.0114 -13704.7 GPRESSURE: 346500 678.656 -102.746 154.229 -224.65 658.695 -142.233 190.411 -168.512 -1585.3 PRESSAVG: 346500 803.138 -60.0612 186.858 -60.0612 441.918 28.6408 185.718 42.2594 -1279.92 GPRESSAVG: 346500 805.767 -59.3942 189.169 -77.0822 439.496 27.2346 180.021 46.4688 -1279.29 ENERGY: 346500 6368.1412 12317.0445 5046.9022 253.0210 -113649.0648 1274.8839 0.7272 0.0000 35050.0838 -53338.2609 307.0870 -88388.3448 -53155.8814 308.3469 -12308.7890 -82.6497 455747.7600 -11.6220 -11.3417 SMD 346600 -9.69165 -11.5673 4.91072 0 0 -208.348 PRESSURE: 346600 -11353.9 44.5985 179.025 44.5985 -11560.7 387.832 184.345 407.285 -13764.1 GPRESSURE: 346600 867.39 88.7452 -23.7811 58.498 797.937 179.572 26.7755 -27.4771 -1260.65 PRESSAVG: 346600 846.711 -101.412 235.67 -101.412 476.712 59.5172 241.271 79.2884 -1260.59 GPRESSAVG: 346600 844.467 -98.2195 228.77 -89.5201 481.309 60.0009 246.236 81.6646 -1258.51 ENERGY: 346600 6336.9345 12200.0531 5028.7052 249.2219 -113668.1739 1256.2174 1.3551 0.0000 35186.0025 -53409.6843 308.2779 -88595.6868 -53225.0703 307.9167 -12226.2463 134.8928 456659.2740 20.9448 22.4204 SMD 346700 -10.136 -12.2036 4.85187 0 0 -204.328 PRESSURE: 346700 -11579.1 -186.481 155.755 -186.481 -12242.7 -8.85166 152.382 9.03426 -13987.4 GPRESSURE: 346700 686.796 -216.918 218.92 -208.551 77.8634 -183.864 187.983 -83.8228 -1349.48 PRESSAVG: 346700 805.462 -65.8961 179.609 -65.8961 454.183 133.151 178.755 147.118 -1384.31 GPRESSAVG: 346700 806.974 -76.1157 184.222 -70.76 447.962 127.66 173.007 151.024 -1380.05 ENERGY: 346700 6398.1091 12247.6232 5044.8012 244.0168 -113458.0654 1029.0524 0.5977 0.0000 35055.2033 -53438.6616 307.1319 -88493.8650 -53256.8720 307.7176 -12603.0679 -194.9395 456382.1967 -41.5551 -41.7043 SMD 346800 -9.65107 -12.7597 4.75681 0 0 -197.793 PRESSURE: 346800 -11269.7 31.6019 374.118 31.6019 -11765 44.7511 380.826 54.4584 -13636.5 GPRESSURE: 346800 1118.19 -11.3395 247.999 -97.9578 691.749 -66.2246 420.998 -74.3653 -1418.88 PRESSAVG: 346800 851.348 -115.99 138.832 -115.99 481.636 103.87 142.076 118.544 -1235.15 GPRESSAVG: 346800 847.877 -98.4938 146.067 -114.096 486.264 109.281 149.052 110.045 -1242.77 ENERGY: 346800 6327.5140 12190.9266 5077.7659 252.0520 -113716.6195 1416.9776 0.7983 0.0000 35012.6322 -53437.9529 306.7589 -88450.5851 -53251.3354 307.6370 -12223.7153 130.3526 456670.1547 32.6127 30.4562 SMD 346900 -9.25204 -12.2585 4.54714 0 0 -183.295 PRESSURE: 346900 -11380.5 -58.4836 350.565 -58.4836 -12170.2 353.814 360.997 361.417 -13509.7 GPRESSURE: 346900 1003.11 45.47 218.861 41.3082 363.656 80.7441 40.0549 -19.8924 -1066.06 PRESSAVG: 346900 722.74 -73.6044 101.489 -73.6044 504.404 4.77809 110.043 13.9957 -1260.91 GPRESSAVG: 346900 724.615 -84.3019 92.332 -74.7894 504.344 6.63611 118.122 13.989 -1258.68 ENERGY: 346900 6297.1090 12109.1941 5062.8114 248.1827 -113610.7726 1171.5231 0.7432 0.0000 35265.0440 -53456.1652 308.9704 -88721.2092 -53269.9839 306.6570 -12353.4908 100.2349 456810.6846 -11.2544 -9.9055 SMD 347000 -9.44763 -11.7899 4.66625 0 0 -191.641 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 347000 -11773.8 -519.817 207.689 -519.817 -12170.7 -470.166 212.387 -462.892 -13546.5 GPRESSURE: 347000 489.17 -283.133 -135.677 -241.53 424.365 -503.502 -136.724 -419.839 -1242.57 PRESSAVG: 347000 805.844 -86.6759 152.239 -86.6759 551.024 -130.043 159.745 -125.639 -1337.5 GPRESSAVG: 347000 808.562 -84.3013 159.622 -77.0457 544.937 -124.611 146.302 -125.384 -1345.48 TIMING: 347000 CPU: 8051.47, 0.0233049/step Wall: 8051.47, 0.0233049/step, 36.5952 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 347000 6468.6900 12199.9953 5047.2494 250.7996 -114024.9692 1493.4956 0.3904 0.0000 35086.4497 -53477.8992 307.4057 -88564.3489 -53297.7394 308.6701 -12496.9985 -109.6792 455814.6153 6.4572 2.6723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 347000 WRITING COORDINATES TO DCD FILE AT STEP 347000 WRITING COORDINATES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART VELOCITIES SMD 347100 -10.2674 -12.5271 4.71816 0 0 -195.317 PRESSURE: 347100 -11038.5 -213.872 603.915 -213.872 -11337.6 -284.272 612.932 -278.946 -13380.6 GPRESSURE: 347100 835.733 46.2199 253.621 29.7543 703.29 -233.596 441.922 -319.892 -1259.33 PRESSAVG: 347100 774.618 -79.4134 144.954 -79.4134 612.637 -50.6409 152.671 -41.9385 -1339.61 GPRESSAVG: 347100 775.004 -72.9245 133.498 -81.1115 606.985 -50.6322 159.935 -40.643 -1332.83 ENERGY: 347100 6338.8008 12190.4667 5064.6596 251.1603 -113861.2780 1301.0963 0.5077 0.0000 35123.1819 -53591.4047 307.7275 -88714.5866 -53404.7316 307.8767 -11918.8810 93.2314 456363.3033 15.8801 16.3860 SMD 347200 -10.6288 -13.0871 4.7185 0 0 -195.41 PRESSURE: 347200 -11565.4 -477.765 322.973 -477.765 -11943.4 -70.6331 331.149 -61.1938 -13660.9 GPRESSURE: 347200 395.892 -113.177 324.203 -248.147 132.317 -13.2967 220.701 -78.2923 -1531.4 PRESSAVG: 347200 772.748 -137.28 245.397 -137.28 553.821 -101.855 255.365 -93.0141 -1370.77 GPRESSAVG: 347200 771.181 -144.882 255.454 -139.49 567.82 -106.304 253.082 -87.5168 -1369.31 ENERGY: 347200 6423.1317 12146.7982 5003.7235 251.9572 -113300.8638 1174.4085 0.7906 0.0000 34706.6851 -53593.3691 304.0784 -88300.0542 -53416.2793 307.0076 -12389.8949 -334.3963 457270.8106 -14.7345 -10.1019 SMD 347300 -10.4021 -13.2217 4.71514 0 0 -195.246 PRESSURE: 347300 -10936.4 -523.776 407.426 -523.776 -11057.1 -69.0269 416.579 -62.7439 -12589.8 GPRESSURE: 347300 1288.01 -147.325 285.3 -252.116 1234.4 76.7011 258.172 -70.6516 -380.168 PRESSAVG: 347300 738.949 -169.955 285.909 -169.955 515.99 -110.134 294.854 -105.387 -1262.11 GPRESSAVG: 347300 738.201 -176.431 287.148 -158.728 514.559 -98.183 298.771 -103.628 -1265.31 ENERGY: 347300 6381.5155 12085.5676 5048.7996 246.5960 -113980.9246 1415.5644 1.3551 0.0000 35257.5579 -53543.9685 308.9048 -88801.5263 -53353.8340 306.9634 -11527.7990 714.0816 455441.3846 -2.3901 -4.1819 SMD 347400 -10.5476 -13.0748 4.63467 0 0 -189.724 PRESSURE: 347400 -11811.8 -17.4857 330.64 -17.4857 -11533.6 -235.797 337.157 -230.215 -13671.7 GPRESSURE: 347400 290.87 143.876 226.309 79.5316 285.144 -145.043 347.552 -259.847 -1508.45 PRESSAVG: 347400 603.159 -136.219 276.777 -136.219 687.034 -148.117 282.702 -141.617 -1212.27 GPRESSAVG: 347400 611.03 -125.376 269.094 -151.889 675.052 -157.314 287.086 -142.075 -1216.57 ENERGY: 347400 6309.6020 12223.1994 5027.6513 237.3440 -113616.2866 1295.2891 1.9936 0.0000 34969.9563 -53551.2509 306.3850 -88521.2072 -53370.4147 307.5072 -12339.0324 -310.8130 457184.4437 25.9737 23.1693 SMD 347500 -10.6145 -13.0251 4.59197 0 0 -186.827 PRESSURE: 347500 -11734.5 42.2047 189.396 42.2047 -11715.9 -195.447 198.19 -183.432 -13098.6 GPRESSURE: 347500 414.055 -4.91152 142.886 -43.7143 511.726 -140.677 -50.0734 -20.2785 -920.177 PRESSAVG: 347500 633.951 -94.5694 281.63 -94.5694 436.439 -123.981 287.511 -115.227 -1163.25 GPRESSAVG: 347500 630.237 -99.7419 293.442 -102.592 453.895 -124.095 270.66 -123.115 -1163.26 ENERGY: 347500 6344.7394 12202.4158 5034.4276 251.3944 -113835.7255 1362.5880 1.9627 0.0000 35090.8536 -53547.3440 307.4442 -88638.1976 -53364.1579 307.4889 -12183.0037 1.8682 456676.2245 -30.9545 -26.3762 SMD 347600 -10.5255 -12.9827 4.65337 0 0 -191.162 PRESSURE: 347600 -12184.2 55.4902 221.782 55.4902 -11848.6 -324.482 224.73 -310.674 -13650.1 GPRESSURE: 347600 287.885 38.3681 -64.5831 4.82288 308.016 -42.1536 41.6443 -158.846 -1389.64 PRESSAVG: 347600 668.147 -73.0744 192.672 -73.0744 616.54 -87.3578 197.384 -74.0591 -1174.61 GPRESSAVG: 347600 666.458 -66.7182 180.819 -57.9915 614.591 -89.2658 206.56 -64.7522 -1161.57 ENERGY: 347600 6356.7447 12304.5830 5022.3243 245.6146 -113838.8147 1336.1521 1.2112 0.0000 35132.1146 -53440.0703 307.8057 -88572.1849 -53249.8505 308.3615 -12560.9262 -264.5798 457695.9724 36.6923 39.8274 SMD 347700 -10.226 -12.8829 4.74932 0 0 -197.899 PRESSURE: 347700 -12210.2 -8.82101 -30.7274 -8.82101 -12143.7 -230.394 -34.1651 -217.176 -13313.8 GPRESSURE: 347700 250.429 -7.64198 -12.6152 -90.5398 230.086 -65.4998 -108.616 -134.256 -1137.59 PRESSAVG: 347700 627.576 -63.6804 115.043 -63.6804 531.475 -37.5821 114.239 -20.155 -1242.43 GPRESSAVG: 347700 629.932 -53.187 116.373 -67.27 526.543 -32.8196 118.514 -21.9214 -1248.28 ENERGY: 347700 6298.6101 12190.3567 5049.7243 234.5892 -113513.8775 1199.7064 0.7114 0.0000 34997.8401 -53542.3394 306.6293 -88540.1795 -53354.7545 307.7526 -12555.8752 -219.0259 458819.9141 -27.7939 -30.6027 SMD 347800 -10.3425 -12.767 4.75319 0 0 -198.237 PRESSURE: 347800 -11488.2 30.7201 193.954 30.7201 -11163.6 -350.24 193.244 -333.339 -12944.4 GPRESSURE: 347800 974.956 -205.226 202.399 -15.1159 952.978 -260.127 -19.1875 -271.112 -564.011 PRESSAVG: 347800 677.593 -88.412 115.33 -88.412 559.852 -57.744 113.771 -38.9572 -1239.18 GPRESSAVG: 347800 661.007 -110.456 119.533 -82.3235 557.134 -57.4303 114.542 -40.0005 -1238.46 ENERGY: 347800 6398.8525 12303.9713 4970.1405 245.2973 -113866.7527 1572.4726 1.5477 0.0000 35032.0506 -53342.4203 306.9290 -88374.4709 -53161.1974 307.2207 -11865.4029 454.6411 455725.0267 -0.5785 -6.7712 SMD 347900 -10.3818 -12.7065 4.46476 0 0 -178.267 PRESSURE: 347900 -12143.9 -449.667 205.437 -449.667 -11934.3 -36.349 210.321 -15.6892 -13633.4 GPRESSURE: 347900 219.847 -153.889 188.892 -277.125 440.509 -112.768 219.981 17.4883 -1376.49 PRESSAVG: 347900 595.466 -127.932 167.185 -127.932 572.749 -60.2328 169.468 -40.7646 -1183.29 GPRESSAVG: 347900 602.095 -123.884 166.06 -134.446 573.105 -67.4643 161.872 -36.8345 -1185.11 ENERGY: 347900 6351.2651 12389.5523 4956.8237 243.2118 -113638.6486 1141.8388 2.2318 0.0000 35220.9624 -53332.7627 308.5842 -88553.7251 -53141.1968 308.1019 -12570.5191 -238.7107 456386.1050 -5.0257 -3.3040 SMD 348000 -10.6259 -12.6537 4.68316 0 0 -193.51 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 348000 -11703.4 -28.2043 171.23 -28.2043 -12203.4 8.93924 182.376 30.1344 -14016.1 GPRESSURE: 348000 409.4 -65.4125 227.127 -82.2276 514.145 -61.2363 165.82 -24.4471 -1612.73 PRESSAVG: 348000 726.431 -142.129 234.45 -142.129 593.025 -52.9212 240.865 -34.5272 -1264.58 GPRESSAVG: 348000 724.316 -136.638 237.595 -150.067 602.728 -52.6618 240.131 -45.3673 -1272.56 TIMING: 348000 CPU: 8074.72, 0.0232475/step Wall: 8074.72, 0.0232475/step, 36.4986 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 348000 6324.4573 12169.2843 5038.3336 247.4138 -113427.9659 1107.8861 2.7111 0.0000 35099.4148 -53438.4649 307.5192 -88537.8797 -53253.7387 307.9914 -12640.9766 -229.7284 456066.2941 18.2913 18.1603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 348000 WRITING COORDINATES TO DCD FILE AT STEP 348000 WRITING COORDINATES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART VELOCITIES SMD 348100 -11.1853 -12.7249 4.88135 0 0 -207.35 PRESSURE: 348100 -11069.7 -216.555 237.763 -216.555 -11665.6 -423.262 236.204 -411.067 -12867.8 GPRESSURE: 348100 1400.13 -217.487 255.351 -245.168 888.032 -21.4317 288.766 -225.584 -481.29 PRESSAVG: 348100 676.562 -77.2278 154.4 -77.2278 365.191 -132.684 160.136 -114.697 -1029.93 GPRESSAVG: 348100 679.816 -83.5159 155.301 -69.7586 357.535 -131.206 167.871 -102.725 -1031.64 ENERGY: 348100 6368.6379 12301.7042 5044.4687 260.4558 -113566.4224 1363.3634 3.8875 0.0000 34858.7006 -53365.2042 305.4103 -88223.9048 -53187.4727 307.4489 -11867.6959 602.2900 454314.3936 3.9405 1.9018 SMD 348200 -11.3005 -12.788 5.0865 0 0 -221.673 PRESSURE: 348200 -11119.7 -26.2956 335.384 -26.2956 -12166.6 -254.027 335.152 -245.061 -13235.4 GPRESSURE: 348200 1085.39 57.1877 242.124 71.2882 426.44 -189.628 298.259 -166.135 -1145.57 PRESSAVG: 348200 746.354 -81.7011 177.322 -81.7011 385.713 -164.865 177.561 -156.844 -1173.83 GPRESSAVG: 348200 748.593 -77.0321 165.273 -80.3473 375.295 -174.764 179.602 -155.46 -1171.15 ENERGY: 348200 6376.7940 12216.8130 5043.9514 255.0184 -113566.5102 1237.5630 1.3752 0.0000 35136.4769 -53298.5182 307.8440 -88434.9951 -53119.8394 308.1836 -12173.9077 122.0846 454520.7981 -13.9197 -15.7550 LDB: ============= START OF LOAD BALANCING ============== 8123.83 LDB: ============== END OF LOAD BALANCING =============== 8123.83 SMD 348300 -10.5413 -12.3357 4.84872 0 0 -205.221 PRESSURE: 348300 -11517.5 -301.445 48.6515 -301.445 -11976 -80.8144 49.9194 -67.0562 -12827 GPRESSURE: 348300 669.058 -106.285 90.6271 -110.553 221.847 -66.5657 192.707 -173.344 -1072.36 PRESSAVG: 348300 675.736 -87.0035 158.684 -87.0035 387.624 -106.15 159.274 -96.513 -1077.61 GPRESSAVG: 348300 675.72 -85.0923 165.205 -92.1195 393.94 -97.1066 148.691 -107.999 -1074.68 ENERGY: 348300 6355.6371 12190.6902 4992.5926 239.4853 -113461.8060 1314.6261 0.9151 0.0000 34982.0929 -53385.7667 306.4913 -88367.8596 -53199.5844 308.4055 -12106.8494 -60.4859 455652.6114 -4.7512 -1.6739 LDB: ============= START OF LOAD BALANCING ============== 8126.17 LDB: TIME 8126.17 LOAD: AVG 1.53652 MAX 1.59139 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25618 LDB: TIME 8126.17 LOAD: AVG 1.53652 MAX 1.59139 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25618 LDB: ============== END OF LOAD BALANCING =============== 8126.17 SMD 348400 -10.1603 -12.0318 4.67489 0 0 -193.213 PRESSURE: 348400 -11406.9 -319.487 -72.4717 -319.487 -12233.9 -130.213 -70.2895 -113.128 -13434.3 GPRESSURE: 348400 665.236 -169.664 82.7514 -220.756 254.959 -143.01 -70.0558 -142.476 -1211.02 PRESSAVG: 348400 792.132 -62.6066 9.74115 -62.6066 343.701 -194.674 11.9727 -183.078 -1113.02 GPRESSAVG: 348400 798.428 -57.1453 14.9241 -66.944 347.403 -194.648 12.9274 -177.17 -1117.26 ENERGY: 348400 6417.1692 12173.2340 5015.8779 249.5005 -113498.2355 1351.8155 0.7001 0.0000 34960.9708 -53328.9675 306.3063 -88289.9383 -53141.4137 307.5950 -12358.3352 -96.9418 455584.3348 7.6031 9.5219 SMD 348500 -10.3375 -12.0083 4.81456 0 0 -202.987 PRESSURE: 348500 -10992.3 210.419 97.1201 210.419 -11786.2 -414.07 95.4034 -393.42 -13534.7 GPRESSURE: 348500 768.484 221.254 204.533 38.3666 511.093 -337.599 273.05 -342.077 -1453.49 PRESSAVG: 348500 805.366 -37.2477 83.2042 -37.2477 439.391 -144.191 83.8375 -123.269 -1282.98 GPRESSAVG: 348500 803.037 -49.9517 83.7626 -35.6221 438.055 -137.766 85.3703 -119.127 -1272.49 ENERGY: 348500 6317.8123 12309.0686 4967.1082 240.1337 -113204.5578 957.5507 1.1439 0.0000 35107.2207 -53304.5197 307.5876 -88411.7404 -53122.5277 308.2171 -12104.4405 -57.9711 454895.3962 -12.7408 -10.4674 SMD 348600 -10.7661 -12.2525 4.80956 0 0 -202.709 PRESSURE: 348600 -11245.3 205.904 245.399 205.904 -11883.8 -168.945 248.477 -148.722 -13548.5 GPRESSURE: 348600 851.304 204.768 123.967 155.43 493.614 -107.517 246.737 -29.4853 -1260.78 PRESSAVG: 348600 845.114 -62.0968 134.242 -62.0968 451.472 -213.909 139.11 -194.563 -1209.61 GPRESSAVG: 348600 850.428 -62.3671 134.064 -61.6669 444.695 -218.65 132.95 -194.714 -1214.59 ENERGY: 348600 6272.0406 12263.5281 4999.3337 271.1108 -113460.8042 1161.0971 1.6487 0.0000 35222.4854 -53269.5597 308.5975 -88492.0451 -53084.9685 308.8529 -12225.8679 28.0451 454606.5170 28.9904 26.8454 SMD 348700 -10.6965 -12.6374 5.09631 0 0 -222.702 PRESSURE: 348700 -12146.7 -320.372 170.396 -320.372 -12434.3 -427.761 167.352 -416.828 -14045.5 GPRESSURE: 348700 116.891 -272.556 250.178 -148.825 31.5007 -325.672 375.716 -311.283 -1810.09 PRESSAVG: 348700 851.073 -21.301 169.627 -21.301 342.893 -82.4354 168.866 -65.534 -1299.67 GPRESSAVG: 348700 842.014 -28.6725 163.197 -18.8528 345.906 -83.6759 171.491 -68.6997 -1296.19 ENERGY: 348700 6295.8042 12202.7290 5052.5661 246.5853 -113128.3648 918.6771 0.8139 0.0000 35133.7523 -53277.4369 307.8201 -88411.1892 -53090.8299 307.8669 -12875.4979 -553.8978 456854.4822 -35.2340 -36.0887 SMD 348800 -10.2085 -12.4852 4.74695 0 0 -198.498 PRESSURE: 348800 -11475.1 -374.055 454.345 -374.055 -12181.8 -279.574 454.526 -276.369 -13263.3 GPRESSURE: 348800 737.507 -169.697 379.657 -412.445 337.103 -25.9664 405.147 -294.375 -971.517 PRESSAVG: 348800 675.999 -157.656 194.07 -157.656 476.587 -135.484 193.091 -127.201 -1194.18 GPRESSAVG: 348800 683.152 -147.219 189.44 -159.455 472.525 -145.767 202.36 -132.228 -1198.71 ENERGY: 348800 6333.1289 12238.1582 5054.4489 259.0332 -113681.8153 1303.5338 1.0452 0.0000 35197.9614 -53294.5059 308.3826 -88492.4673 -53105.9613 308.4168 -12306.7362 34.3646 454901.3903 -13.8636 -14.3447 SMD 348900 -10.096 -12.3301 4.81683 0 0 -203.423 PRESSURE: 348900 -11667.1 -602.987 832.756 -602.987 -12012 -97.4041 842.048 -84.2603 -13677.6 GPRESSURE: 348900 624.476 -312.589 512.464 -375.208 296.491 -234.322 548.008 -214.282 -1315.01 PRESSAVG: 348900 915.309 -216.619 140.396 -216.619 370.981 -181.574 145.713 -174.922 -1249.51 GPRESSAVG: 348900 914.656 -219.448 143.88 -208.373 369.354 -164.268 154.26 -162.479 -1251.89 ENERGY: 348900 6472.7939 12282.9533 5059.0882 254.3675 -113641.5474 1185.5583 2.3059 0.0000 35229.2226 -53155.2578 308.6565 -88384.4804 -52973.3058 309.1129 -12452.2677 -131.3469 455890.9415 12.2608 10.7084 SMD 349000 -10.27 -12.3204 4.72243 0 0 -196.933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 349000 -11458.7 -637.572 538.165 -637.572 -11462.4 53.9273 543.397 64.0783 -13190.2 GPRESSURE: 349000 476.941 -147.21 359.951 -354.577 592.006 -196.627 209.747 51.0919 -1144.69 PRESSAVG: 349000 679.288 -278.72 218.729 -278.72 510.546 -63.5997 228.05 -50.9449 -1268.43 GPRESSAVG: 349000 671.983 -260.004 213.452 -291.311 509.918 -60.4839 218.096 -58.7805 -1268.81 TIMING: 349000 CPU: 8098.06, 0.0233449/step Wall: 8098.06, 0.0233449/step, 36.645 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 349000 6355.1852 12213.2197 5020.8646 251.6534 -113394.2055 1170.6051 2.8725 0.0000 35179.6591 -53200.1459 308.2223 -88379.8050 -53018.6520 309.0737 -12037.0937 -25.2478 455944.1223 -26.1986 -28.9685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 349000 WRITING COORDINATES TO DCD FILE AT STEP 349000 WRITING COORDINATES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART VELOCITIES SMD 349100 -10.2476 -12.7636 4.60719 0 0 -188.996 PRESSURE: 349100 -10951.1 -131.432 299.893 -131.432 -11735.5 -329.399 302.728 -331.393 -13441.5 GPRESSURE: 349100 839.713 2.63746 310.555 235.57 432.732 -135.562 306.635 -286.225 -1509.77 PRESSAVG: 349100 768.499 -210.799 215.966 -210.799 508.475 -26.3276 219.303 -21.3247 -1165.91 GPRESSAVG: 349100 770.591 -215.899 219.062 -214.513 514.924 -34.044 224.993 -20.9946 -1149.41 ENERGY: 349100 6288.6894 12282.2890 5060.0889 246.4267 -113374.2708 1048.6084 1.2353 0.0000 35120.5054 -53326.4278 307.7040 -88446.9332 -53136.6535 308.0016 -12042.7077 -79.1090 456210.2032 37.0203 45.3670 SMD 349200 -10.5381 -12.7088 4.79445 0 0 -202.076 PRESSURE: 349200 -11786.9 -218.621 152.814 -218.621 -12022.3 -272.715 156.068 -276.948 -13470.3 GPRESSURE: 349200 404.551 -146.285 270.42 -118.626 221.998 -177.106 64.1713 -259.369 -1127.3 PRESSAVG: 349200 721.929 -130.652 169.149 -130.652 448.727 -133.215 173.117 -137.801 -1135.67 GPRESSAVG: 349200 724.22 -143.46 171.636 -134.503 457.107 -135.287 176.17 -141.39 -1147.36 ENERGY: 349200 6348.0357 12318.5105 5000.7416 233.1925 -113665.3942 1207.6194 0.8141 0.0000 35213.2154 -53343.2650 308.5163 -88556.4803 -53157.4325 307.9231 -12426.4956 -166.9166 455264.0704 11.6623 11.3239 SMD 349300 -10.7515 -12.7742 4.5953 0 0 -188.309 PRESSURE: 349300 -10890.7 -216.491 54.0117 -216.491 -11744 -169.075 55.012 -159.63 -13613 GPRESSURE: 349300 1349.83 -121.374 49.1615 -127.413 671.036 -4.69418 40.4531 -3.71202 -1114.25 PRESSAVG: 349300 689.562 -263.473 86.2255 -263.473 544.954 -214.393 87.9784 -216.141 -1173.45 GPRESSAVG: 349300 693.845 -257.329 95.7614 -259.44 538.75 -208.429 72.9154 -208.52 -1177.86 ENERGY: 349300 6262.5777 12268.9506 5089.0334 244.1100 -113550.1089 1324.5665 1.2751 0.0000 34950.7269 -53408.8687 306.2165 -88359.5956 -53226.3256 307.7989 -12082.5801 302.2065 455472.1577 20.3542 18.2447 SMD 349400 -10.2899 -12.3468 5.06984 0 0 -221.349 PRESSURE: 349400 -11090.7 -319.949 -429.211 -319.949 -11909.1 -310.241 -431.179 -304.575 -12966.7 GPRESSURE: 349400 1090.81 -345.648 -141.736 -125.321 632.816 -183.869 -314.863 -145.489 -938.205 PRESSAVG: 349400 733.047 -198.896 -26.8839 -198.896 530.097 -81.3084 -28.3022 -71.8602 -1252.1 GPRESSAVG: 349400 730.39 -199.628 -27.5968 -186.956 520.159 -94.5126 -24.7971 -66.9946 -1245.58 ENERGY: 349400 6296.6425 12323.2001 4982.4218 250.8953 -113580.6702 1227.2044 0.9298 0.0000 35054.2499 -53445.1263 307.1235 -88499.3762 -53265.9833 307.8683 -11988.8162 261.8056 454522.4354 3.6811 1.6561 SMD 349500 -10.2975 -12.0087 4.88434 0 0 -208.53 PRESSURE: 349500 -11101.5 115.524 157.713 115.524 -11368.3 -518.986 155.493 -526.138 -13046.9 GPRESSURE: 349500 1159.09 11.333 332.077 31.825 848.317 -241.698 314.937 -116.065 -844.757 PRESSAVG: 349500 741.583 -91.1319 17.8389 -91.1319 465.265 -162.498 15.2486 -162.102 -1251.78 GPRESSAVG: 349500 739.55 -89.7984 19.3768 -91.95 473.759 -148.595 13.0077 -170.573 -1248.48 ENERGY: 349500 6271.5465 12251.4201 5026.6399 252.3291 -113634.5603 1347.5848 2.0799 0.0000 35085.0505 -53397.9096 307.3934 -88482.9601 -53212.2683 308.1472 -11838.9036 387.5494 453879.0762 -14.9757 -11.7237 SMD 349600 -10.5489 -12.3315 4.68051 0 0 -194.438 PRESSURE: 349600 -11929.3 -18.6206 -319.746 -18.6206 -11738.1 -473.54 -312.736 -479.954 -13573.4 GPRESSURE: 349600 499.928 -300.569 31.6375 -42.9146 589.092 -297.667 23.7357 -232.542 -1502.44 PRESSAVG: 349600 647.146 -54.5786 -72.4666 -54.5786 543.354 -221.773 -69.2885 -225.15 -1195.39 GPRESSAVG: 349600 645.279 -68.6953 -77.7878 -59.4348 543.131 -232.122 -61.8583 -224.987 -1197.83 ENERGY: 349600 6365.2311 12233.8859 5072.6455 240.1014 -113517.0034 1179.4020 2.3876 0.0000 35020.3294 -53403.0207 306.8263 -88423.3501 -53223.1190 307.6289 -12413.6176 -137.8053 454131.2003 -1.6314 -3.1396 SMD 349700 -10.4389 -12.5616 4.54434 0 0 -185.046 PRESSURE: 349700 -12023.6 327.155 -209.182 327.155 -11824.2 -255.433 -207.146 -263.311 -13761.9 GPRESSURE: 349700 404.933 373.146 -67.922 222.62 480.815 -30.7643 1.99492 -64.6463 -1696.15 PRESSAVG: 349700 652.429 -0.191433 -50.1106 -0.191433 510.486 -246.042 -46.6518 -252.829 -1243.11 GPRESSAVG: 349700 664.895 14.376 -47.996 2.27879 515.517 -253.189 -42.905 -254.153 -1255.23 ENERGY: 349700 6372.5429 12173.1262 5050.2317 258.6496 -113479.4507 1223.9089 2.0507 0.0000 34961.8354 -53437.1051 306.3139 -88398.9405 -53255.4361 308.0486 -12536.5471 -270.1334 454496.2316 -26.7329 -24.9406 SMD 349800 -10.181 -12.6455 4.8357 0 0 -205.359 PRESSURE: 349800 -11835.7 268.159 -80.8719 268.159 -12242.2 -601.885 -83.6962 -609.062 -13920.7 GPRESSURE: 349800 318.2 126.711 -17.3133 66.6111 121.889 -387.08 -48.4023 -214.183 -1695.58 PRESSAVG: 349800 662.4 19.1417 -43.5164 19.1417 535.596 -241.676 -44.4018 -251.989 -1152.81 GPRESSAVG: 349800 661.195 26.997 -41.3225 12.41 527.311 -231.269 -50.7215 -257.161 -1140.66 ENERGY: 349800 6424.3968 12165.1437 5096.8849 249.3374 -113389.3948 1155.3671 2.0396 0.0000 34909.4608 -53386.7644 305.8550 -88296.2252 -53208.0492 308.4022 -12666.1804 -418.4977 455467.9895 15.0622 15.9486 SMD 349900 -10.6272 -12.2062 4.82284 0 0 -204.535 PRESSURE: 349900 -11726.7 -112.83 66.1886 -112.83 -11413.5 -678.593 64.0245 -680.49 -12884.7 GPRESSURE: 349900 874.804 -86.4104 -29.1379 -214.156 845.647 -478.745 117.564 -341.321 -803.026 PRESSAVG: 349900 682.948 4.03096 50.935 4.03096 498.183 -159.619 46.6507 -162.84 -1100.98 GPRESSAVG: 349900 674.598 -9.93133 40.0598 -1.08849 499.921 -154.332 55.0925 -150.252 -1104.8 ENERGY: 349900 6320.9172 12206.2887 5052.5788 262.8367 -113433.4469 1304.0276 1.4424 0.0000 34976.4249 -53308.9307 306.4417 -88285.3556 -53125.1488 307.9283 -12008.2947 305.8085 455019.0011 26.7164 23.2408 SMDTITLE: TS CURRENT_POSITION FORCE SMD 350000 -11.0028 -12.2406 4.60151 0 0 -189.227 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 350000 -11800.1 -122.235 257.652 -122.235 -11479.3 -234.616 259.579 -229.028 -13352.6 GPRESSURE: 350000 723.005 -12.1793 217.168 -42.2502 882.079 -351.335 179.578 -174.988 -987.278 PRESSAVG: 350000 627.264 -65.6438 93.8824 -65.6438 539.243 -229.129 93.9575 -226.923 -1197.36 GPRESSAVG: 350000 630.316 -70.9357 93.3622 -61.6393 544.17 -228.615 87.9898 -226.255 -1199.47 TIMING: 350000 CPU: 8121.34, 0.0232778/step Wall: 8121.34, 0.0232778/step, 36.5332 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350000 6318.2499 12161.8417 5043.3267 262.4502 -113754.2575 1423.2850 1.9121 0.0000 35233.1328 -53310.0590 308.6908 -88543.1918 -53126.4449 307.8942 -12210.6513 205.9356 455282.7281 -10.2837 -8.3280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING COORDINATES TO DCD FILE AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES SMD 350100 -10.7537 -12.5563 4.77971 0 0 -201.678 PRESSURE: 350100 -11793 -48.9752 189.614 -48.9752 -11959.3 -473.359 190.389 -473.507 -13165.6 GPRESSURE: 350100 546.171 -13.8507 191.978 67.89 313.715 -366.054 91.2031 -304.451 -1089.96 PRESSAVG: 350100 640.316 -61.9053 53.5382 -61.9053 502.487 -219.504 58.1847 -218.888 -1063.57 GPRESSAVG: 350100 642.085 -52.2305 64.6134 -57.9167 503.835 -230.296 55.5756 -220.596 -1066.89 ENERGY: 350100 6472.1161 12163.1355 5052.2367 235.1721 -113642.5487 1391.2488 1.7353 0.0000 34987.1753 -53339.7289 306.5359 -88326.9042 -53155.7310 308.1754 -12305.9767 -76.6930 455343.2292 26.4096 26.3435 SMD 350200 -10.1789 -12.7423 4.38379 0 0 -174.239 PRESSURE: 350200 -11446.4 -82.6893 226.519 -82.6893 -11936.5 -504.965 227.911 -498.167 -13404.8 GPRESSURE: 350200 612.107 -178.244 332.46 -92.4752 490.953 -349.519 255.137 -233.117 -1390.69 PRESSAVG: 350200 551.897 -37.9079 56.3621 -37.9079 522.215 -233.264 58.5888 -232.983 -1106.53 GPRESSAVG: 350200 545.159 -41.0907 53.6632 -33.4484 524.658 -226.314 62.3668 -245.63 -1104.03 ENERGY: 350200 6308.7861 12239.6407 5004.4909 240.8996 -113437.4260 1081.4887 1.2585 0.0000 35218.5861 -53342.2753 308.5633 -88560.8614 -53159.5100 308.0942 -12262.5569 -95.8753 455304.6020 -10.8044 -11.4031 SMD 350300 -10.6781 -12.8545 4.63662 0 0 -191.875 PRESSURE: 350300 -11745.6 -42.6089 -517.773 -42.6089 -11991.5 -399.903 -520.174 -391.127 -13306.2 GPRESSURE: 350300 529.612 -33.2823 -403.684 3.99689 604.534 -151.531 -396.522 -246.161 -1309.19 PRESSAVG: 350300 564.898 -126.312 148.621 -126.312 572.061 -318.025 147.018 -309.969 -1132.26 GPRESSAVG: 350300 567.72 -124.146 140.073 -134.171 565.671 -317.531 145.965 -305.804 -1134.95 ENERGY: 350300 6324.0159 12182.0309 5040.9802 257.1736 -113277.9411 1005.1154 0.2480 0.0000 35190.6016 -53277.7754 308.3182 -88468.3770 -53092.0934 308.7380 -12347.7734 -58.3488 454880.5053 1.5673 -0.5185 SMD 350400 -10.6904 -13.0868 5.28378 0 0 -236.908 PRESSURE: 350400 -11286.4 -198.665 32.0892 -198.665 -11721.6 49.1752 24.3439 67.8663 -12959.3 GPRESSURE: 350400 952.623 -305.052 -2.19364 -260.78 779.674 0.0640286 -10.534 76.9026 -1133.99 PRESSAVG: 350400 572.834 -149.227 133.895 -149.227 544.475 -171.279 129.728 -161.087 -1160 GPRESSAVG: 350400 584.91 -158.941 143.469 -151.506 539.302 -180.507 132.342 -150.518 -1163.47 ENERGY: 350400 6311.7614 12318.0206 5095.1827 255.8896 -113680.0262 1276.3701 1.0769 0.0000 35184.7285 -53236.9964 308.2667 -88421.7249 -53056.8605 309.0269 -11989.1162 199.4345 454668.4135 -14.2304 -13.0860 SMD 350500 -10.2706 -12.8231 5.19103 0 0 -230.533 PRESSURE: 350500 -11863.9 -408.215 -155.782 -408.215 -12003.3 -397.488 -164.599 -368.392 -12950.9 GPRESSURE: 350500 554.956 -380.633 -118.319 -193.53 388.141 -240.716 101.212 -191.16 -971.391 PRESSAVG: 350500 624.415 -270.338 108.24 -270.338 573.404 -154.323 102.734 -131.254 -1223.99 GPRESSAVG: 350500 617.168 -256.113 104.278 -262.563 577.676 -153.699 99.9098 -143.555 -1224.24 ENERGY: 350500 6347.7479 12084.9705 5032.3750 264.8676 -113516.5167 1302.1893 1.8111 0.0000 35227.8917 -53254.6635 308.6449 -88482.5552 -53068.3636 308.8390 -12272.7154 -9.4314 454879.0288 -8.7233 -9.7986 SMD 350600 -9.7263 -12.3407 4.6033 0 0 -189.768 PRESSURE: 350600 -11861.6 164.995 -1.28149 164.995 -11929.9 -85.0465 -11.6757 -62.8573 -13920.5 GPRESSURE: 350600 395.723 -160.881 6.91773 -19.3403 263.207 -119.715 -137.536 -99.5822 -1571.34 PRESSAVG: 350600 713.757 -172.025 73.8693 -172.025 428.255 -188.992 63.9323 -159.46 -1184.02 GPRESSAVG: 350600 720.731 -176.994 70.2335 -171.602 427.453 -185.306 58.6701 -153.629 -1175.29 ENERGY: 350600 6320.7874 12098.5104 5060.6519 256.4054 -113372.0113 978.4078 2.1299 0.0000 35498.2236 -53156.8949 311.0134 -88655.1186 -52970.1085 308.6125 -12570.6879 -304.1383 454675.2923 -14.0043 -9.0357 SMD 350700 -9.78685 -12.3833 4.76072 0 0 -200.775 PRESSURE: 350700 -11721.1 -110.15 144.459 -110.15 -11527.9 -7.1305 138.697 7.09993 -13424.1 GPRESSURE: 350700 574.024 -240.326 193.535 -319.131 641.481 115.175 -116.054 177.353 -1394.14 PRESSAVG: 350700 706.129 -157.277 66.0342 -157.277 553.295 -28.5351 56.8662 -12.3729 -1162.27 GPRESSAVG: 350700 704.387 -154.329 70.6269 -158.624 555.578 -37.2894 65.0068 -2.37121 -1167.03 ENERGY: 350700 6328.0863 12325.2516 5082.2915 245.6595 -113578.5656 1156.1350 1.7638 0.0000 35261.2982 -53178.0798 308.9376 -88439.3780 -52990.7024 309.6187 -12224.3701 -59.5435 454845.7442 32.3858 30.9787 SMD 350800 -10.5967 -12.5486 5.05665 0 0 -221.405 PRESSURE: 350800 -11201.5 -228.653 195.56 -228.653 -11789.4 -173.043 194.978 -161.613 -12812.8 GPRESSURE: 350800 1144.09 -333.313 220.635 -407.703 752.648 -180.481 24.8315 -146.015 -729.479 PRESSAVG: 350800 608.722 -248.617 98.454 -248.617 534.805 -77.3419 95.3133 -68.2983 -1164.54 GPRESSAVG: 350800 600.21 -252.909 96.2886 -242.72 538.181 -70.3962 99.4365 -74.1352 -1157.81 ENERGY: 350800 6359.0621 12095.6553 5058.9064 250.6221 -113377.4258 1318.2330 1.3227 0.0000 35280.2782 -53013.3461 309.1039 -88293.6242 -52827.8442 309.3029 -11934.5743 389.0852 455698.4450 -7.0051 -6.4729 SMD 350900 -10.4857 -12.3299 4.35416 0 0 -172.667 PRESSURE: 350900 -12353.9 48.4307 190.298 48.4307 -11884.5 -174.867 192.776 -164.685 -13640.7 GPRESSURE: 350900 -24.2657 -89.3551 -119.372 -82.4701 177.715 -71.9916 -255.827 -38.5181 -1597.08 PRESSAVG: 350900 620.301 -135.241 106.959 -135.241 500.482 -124.182 104.433 -111.068 -989.046 GPRESSAVG: 350900 612.955 -123.565 107.491 -130.846 496.211 -127.205 92.9179 -108.465 -984.994 ENERGY: 350900 6381.8850 12155.3410 5023.9498 280.4358 -112980.8217 877.0347 0.7030 0.0000 35226.7497 -53034.7228 308.6349 -88261.4724 -52851.5324 309.7043 -12626.3626 -481.2090 457001.7486 43.9122 41.3908 SMD 351000 -9.99255 -12.1237 4.37362 0 0 -174.088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 351000 -12229.6 -256.211 210.217 -256.211 -12035.7 -215.835 212.196 -198.236 -13234.9 GPRESSURE: 351000 4.9305 -2.85199 81.0395 -169.978 -33.7006 -293.368 89.6877 -168.179 -1163.4 PRESSAVG: 351000 502.135 -112.387 35.0671 -112.387 521.973 -37.9681 36.4211 -24.1507 -1011.02 GPRESSAVG: 351000 509.944 -122.906 35.8798 -114.766 522.589 -34.5592 39.7472 -35.963 -1019.41 TIMING: 351000 CPU: 8144.58, 0.0232418/step Wall: 8144.58, 0.0232418/step, 36.4702 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 351000 6483.3993 12191.4320 5069.4190 239.3420 -113420.7159 1202.5801 0.8750 0.0000 35223.0258 -53010.6427 308.6022 -88233.6685 -52831.3656 309.7094 -12500.0690 -397.3910 455811.8358 4.3629 4.3753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 351000 WRITING COORDINATES TO DCD FILE AT STEP 351000 WRITING COORDINATES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART VELOCITIES SMD 351100 -10.0424 -12.3474 4.81811 0 0 -205.04 PRESSURE: 351100 -11809.4 91.9032 248.374 91.9032 -11815.7 -169.961 253.955 -148.5 -13328.6 GPRESSURE: 351100 470.937 70.1964 204.275 29.2435 232.572 -344.92 -58.8718 -96.1293 -1127.76 PRESSAVG: 351100 662.385 -53.4073 36.4112 -53.4073 480.145 -91.1301 40.03 -70.2201 -1114.87 GPRESSAVG: 351100 664.92 -53.3309 36.9475 -51.7617 473.721 -87.749 46.6707 -59.2059 -1106.57 ENERGY: 351100 6329.6760 12261.3515 5104.5921 256.5686 -113502.3885 1238.2387 1.7056 0.0000 35184.6143 -53125.6416 308.2657 -88310.2559 -52935.8278 308.7832 -12317.9295 -141.4179 456814.3363 9.2204 10.6904 SMD 351200 -10.0139 -12.5281 5.34431 0 0 -241.67 PRESSURE: 351200 -11503.9 -263.423 338.055 -263.423 -11871.9 -27.0586 344.012 -12.9244 -12592 GPRESSURE: 351200 860.627 -173.055 72.1955 -93.1559 358.818 -253.404 205.77 -169.984 -771.857 PRESSAVG: 351200 553.648 -114.314 84.4742 -114.314 415.621 -39.0475 86.3987 -18.9881 -1024.73 GPRESSAVG: 351200 557.212 -113.996 82.6546 -118.775 417.815 -48.3342 73.428 -23.5192 -1030.92 ENERGY: 351200 6308.8841 12266.8459 5122.3364 247.1135 -113534.1395 1223.9356 1.6424 0.0000 35219.6201 -53143.7615 308.5724 -88363.3817 -52957.1515 308.0560 -11989.2713 149.1958 456295.7974 -18.4856 -18.6322 SMD 351300 -10.266 -12.5216 5.17938 0 0 -230.28 PRESSURE: 351300 -11027.3 -40.1971 358.653 -40.1971 -11944 -101.446 362.882 -89.3077 -12979.9 GPRESSURE: 351300 1360.73 59.3024 107.499 154.756 606.791 -19.6569 152.329 -204.865 -1050.35 PRESSAVG: 351300 680.211 -121.203 53.5758 -121.203 337.2 -12.6711 58.725 -0.783085 -991.387 GPRESSAVG: 351300 675.913 -129.395 44.297 -121.971 347.274 -5.65737 78.5177 -5.44537 -1001.97 ENERGY: 351300 6382.3384 12121.0480 5010.8246 246.9770 -113819.7242 1423.5618 2.0131 0.0000 35358.2899 -53274.6715 309.7873 -88632.9614 -53085.9851 309.0565 -11983.7440 305.7230 455235.8416 8.6745 7.0733 SMD 351400 -9.94386 -12.3532 4.78175 0 0 -202.722 PRESSURE: 351400 -11818.9 -117.904 178.423 -117.904 -11990.7 365.645 184.888 368.918 -13091.7 GPRESSURE: 351400 634.469 79.5227 92.7847 20.4568 345.334 347.966 179.46 156.408 -1124.3 PRESSAVG: 351400 745.744 -32.7088 51.9491 -32.7088 474.285 -50.1502 59.5465 -40.2847 -1133.64 GPRESSAVG: 351400 742.098 -33.1138 60.3672 -32.2733 470.031 -52.7077 48.2704 -21.8817 -1120.48 ENERGY: 351400 6470.0372 12088.6872 5042.5733 250.0473 -113483.2725 1201.4203 1.6053 0.0000 35086.3905 -53342.5114 307.4051 -88428.9019 -53154.3534 308.6649 -12300.4491 -48.1640 456270.9806 28.7970 30.5488 SMD 351500 -9.7685 -12.2744 4.48803 0 0 -182.385 PRESSURE: 351500 -11528.8 0.333415 169.504 0.333415 -11555.5 -126.027 169.685 -123.54 -12832.8 GPRESSURE: 351500 701.581 240.362 169.787 147.957 410.023 -183.322 136.057 -279.44 -1010.1 PRESSAVG: 351500 636.537 -105.079 72.3667 -105.079 380.431 -37.3432 73.7885 -35.1841 -1079.06 GPRESSAVG: 351500 640.425 -103.915 69.898 -106.59 378.855 -39.2807 78.9599 -42.2765 -1080.83 ENERGY: 351500 6311.5933 12293.2159 5086.4333 258.4535 -113542.9943 1260.5354 1.7832 0.0000 34994.4738 -53336.5059 306.5998 -88330.9797 -53153.3697 308.2614 -11972.3752 33.8334 455916.2278 -20.6972 -20.5164 SMD 351600 -9.89162 -12.2822 4.57877 0 0 -188.758 PRESSURE: 351600 -12077.8 -51.4491 419.835 -51.4491 -11809.5 -11.5256 410.6 -1.92447 -13346 GPRESSURE: 351600 374.235 195.927 197.589 92.312 585.764 38.0668 208.497 16.559 -1272.92 PRESSAVG: 351600 519.382 -68.3263 109.341 -68.3263 579.554 -24.0272 104.576 -14.556 -1049.14 GPRESSAVG: 351600 515.469 -63.0855 105.849 -71.795 583.241 -21.655 101.339 -22.1266 -1042.96 ENERGY: 351600 6464.0492 12094.7994 5101.1722 244.7578 -113469.1926 1137.5656 1.4426 0.0000 35036.1395 -53389.2663 306.9649 -88425.4057 -53206.0368 307.7133 -12411.1128 -104.3085 455216.7880 16.5983 18.5816 SMD 351700 -9.58468 -12.3109 4.59268 0 0 -189.795 PRESSURE: 351700 -11439.5 -76.5621 158.854 -76.5621 -11924.8 -375.286 156.636 -379.964 -13143.6 GPRESSURE: 351700 768.66 -263.403 34.8326 -214.263 500.869 -81.6535 88.7053 -271.755 -1126.17 PRESSAVG: 351700 676.013 -67.9915 -8.04995 -67.9915 481.888 -22.1721 -16.1816 -19.8897 -1121.91 GPRESSAVG: 351700 682.337 -70.164 -5.41248 -59.8698 482.76 -10.0894 -16.4593 -24.0589 -1131 ENERGY: 351700 6382.2673 12219.2454 5126.4422 228.7387 -113775.9595 1342.8503 1.6820 0.0000 35090.0320 -53384.7016 307.4370 -88474.7336 -53203.1025 308.7251 -12169.3242 47.7879 454861.8055 11.9985 11.3653 SMD 351800 -9.68869 -12.6242 4.86307 0 0 -208.65 PRESSURE: 351800 -11652.6 74.3303 -81.6245 74.3303 -12283.5 -384.396 -78.5162 -385.406 -13583.4 GPRESSURE: 351800 613.228 -107.723 -15.9124 -72.0188 188.669 -462.402 -6.67658 -354.09 -1593.58 PRESSAVG: 351800 706.806 -25.1648 -18.1141 -25.1648 592.349 -50.7047 -17.3495 -53.973 -1258.22 GPRESSAVG: 351800 703.107 -23.8952 -10.6767 -27.9818 585.037 -63.1682 -20.8251 -50.466 -1252.37 ENERGY: 351800 6364.9323 12150.9906 5013.6069 228.8076 -113549.1703 1119.1009 1.1016 0.0000 35209.8705 -53460.7600 308.4870 -88670.6305 -53275.7762 308.9080 -12506.5113 -263.8930 455188.5664 13.6457 11.9236 SMD 351900 -10.2046 -12.413 4.71843 0 0 -198.671 PRESSURE: 351900 -11792.9 341.097 95.7232 341.097 -11902.5 -134.778 95.1292 -138.059 -12925.4 GPRESSURE: 351900 761.117 68.1987 144.187 -32.3114 626.701 -108.795 199.011 -167.637 -795.567 PRESSAVG: 351900 570.125 -100.421 -10.6161 -100.421 427.922 -95.3402 -4.94451 -92.6299 -1079.62 GPRESSAVG: 351900 578.922 -96.8806 -14.5134 -97.2209 426.768 -97.0635 12.3147 -96.1318 -1082.95 ENERGY: 351900 6432.5350 12073.2179 5036.9945 264.0257 -113948.8262 1469.1177 1.4859 0.0000 35298.9164 -53372.5332 309.2672 -88671.4495 -53191.2652 307.8374 -12206.9284 197.4170 454276.8065 -27.1914 -25.7523 SMD 352000 -10.293 -12.7068 4.51516 0 0 -184.617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 352000 -11856.4 -267.427 192.006 -267.427 -12177.1 -40.916 201.74 -38.7762 -13393.4 GPRESSURE: 352000 505.172 -296.571 89.2205 -180.278 125.46 76.7033 77.49 199.206 -1342.37 PRESSAVG: 352000 626.884 -35.9344 33.2629 -35.9344 452.113 -112.359 36.9966 -113.177 -1104.29 GPRESSAVG: 352000 622.095 -38.1597 28.8236 -40.5707 449.186 -109.643 24.9799 -110.201 -1106.63 TIMING: 352000 CPU: 8168, 0.0234191/step Wall: 8168, 0.0234191/step, 36.742 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 352000 6391.7312 12270.2406 5029.8021 243.9688 -113531.5838 1252.0252 0.7039 0.0000 34962.7012 -53380.4108 306.3214 -88343.1120 -53196.4316 308.2270 -12475.6323 -237.2456 456474.0349 -8.4326 -11.7829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 352000 WRITING COORDINATES TO DCD FILE AT STEP 352000 WRITING COORDINATES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART VELOCITIES SMD 352100 -10.4268 -12.8026 4.54688 0 0 -186.89 PRESSURE: 352100 -11578.7 -324.231 357.753 -324.231 -11575.3 -152.174 368.2 -145.954 -12915.6 GPRESSURE: 352100 1042.26 -113.369 105.252 -212.079 762.236 -34.9018 159.807 3.37336 -858.999 PRESSAVG: 352100 769.366 -76.2647 96.5307 -76.2647 381.333 -2.29685 107.35 -1.28294 -1135.11 GPRESSAVG: 352100 766.442 -71.0231 104.332 -70.6865 383.465 -3.911 93.0157 6.20882 -1139.53 ENERGY: 352100 6317.6825 12215.2004 5050.4678 245.6608 -113908.4797 1429.7116 0.4875 0.0000 35322.0379 -53327.2313 309.4697 -88649.2691 -53135.0498 308.5940 -12023.1768 315.1644 455068.8304 5.1948 3.4588 SMD 352200 -10.5404 -12.6072 4.44025 0 0 -179.551 PRESSURE: 352200 -11672.6 -122.733 -3.3404 -122.733 -12009.2 -242.565 10.141 -242.96 -13817.1 GPRESSURE: 352200 761.769 -30.1038 -158.618 46.2144 150.774 -262.785 -21.5755 -149.354 -1648.9 PRESSAVG: 352200 813.417 -125.026 50.426 -125.026 447.832 -134.056 63.2523 -131.92 -1274.7 GPRESSAVG: 352200 814.53 -129.61 45.9107 -122.386 448.048 -140.041 79.8643 -129.203 -1262.4 ENERGY: 352200 6514.0903 12188.2249 5046.8968 256.1322 -113492.1864 1182.3911 0.8920 0.0000 35010.8840 -53292.6750 306.7436 -88303.5590 -53108.8953 307.9628 -12499.6363 -245.4529 455957.7221 -4.4827 0.0581 LDB: ============= START OF LOAD BALANCING ============== 8217.06 LDB: ============== END OF LOAD BALANCING =============== 8217.06 SMD 352300 -10.158 -12.6946 4.79675 0 0 -204.39 PRESSURE: 352300 -11272.1 -208.234 329.916 -208.234 -10782 -167.979 335.745 -170.958 -12839.5 GPRESSURE: 352300 917.951 134.487 202.593 -187.972 1111.25 50.0896 327.227 -93.4037 -856.412 PRESSAVG: 352300 716.343 -136.031 126.161 -136.031 502.309 -90.8467 135.731 -96.3244 -1172.43 GPRESSAVG: 352300 714.209 -132.683 123.838 -133.523 498.447 -80.5439 139.134 -95.6679 -1170.34 ENERGY: 352300 6296.5961 12329.3721 5025.3884 256.6763 -113775.7514 1377.6682 1.0023 0.0000 35124.4298 -53364.6183 307.7384 -88489.0480 -53178.7501 308.0937 -11631.2178 390.9280 454748.2163 15.4059 14.1059 LDB: ============= START OF LOAD BALANCING ============== 8219.37 LDB: TIME 8219.37 LOAD: AVG 1.54013 MAX 1.60852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25763 LDB: TIME 8219.37 LOAD: AVG 1.54013 MAX 1.60852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25763 LDB: ============== END OF LOAD BALANCING =============== 8219.38 SMD 352400 -10.3181 -12.8889 4.80112 0 0 -204.763 PRESSURE: 352400 -11675.7 -549.148 281.893 -549.148 -11205 129.808 290.825 134.594 -13766.7 GPRESSURE: 352400 486.586 -232.008 210.63 -239.191 715.958 -9.43207 411.695 -156.312 -1581.44 PRESSAVG: 352400 597.895 -173.103 144.56 -173.103 529.498 -31.2484 154.795 -31.2722 -1109.07 GPRESSAVG: 352400 596.299 -170.506 146.873 -187.514 526.088 -35.3462 154.163 -41.1208 -1117.09 ENERGY: 352400 6414.0316 12210.0793 5030.6148 253.2617 -113286.6825 1128.1489 0.5154 0.0000 34967.0320 -53282.9988 306.3594 -88250.0308 -53106.6226 308.2580 -12215.8157 -126.2993 455495.9467 6.1081 1.7644 SMD 352500 -10.7725 -12.8543 5.03208 0 0 -220.879 PRESSURE: 352500 -11939.3 -429.322 116.181 -429.322 -12003.1 -156.015 128.036 -148.076 -13730 GPRESSURE: 352500 116.345 -256.24 212.034 -250.884 251.331 -130.015 36.6174 -191.14 -1677.02 PRESSAVG: 352500 607.889 -132.095 128.033 -132.095 466.748 -45.2637 136.795 -39.8918 -1090.61 GPRESSAVG: 352500 610.476 -139.288 131.74 -122.129 473.222 -43.3259 138.012 -49.8105 -1096.96 ENERGY: 352500 6342.5653 12278.3026 5098.9704 236.9170 -113485.8745 1126.7678 1.0232 0.0000 35190.1701 -53211.1581 308.3144 -88401.3282 -53021.3498 308.1081 -12557.4935 -436.4467 455586.0150 -5.3228 -4.4216 SMD 352600 -10.5444 -13.2762 5.31563 0 0 -240.65 PRESSURE: 352600 -11117.1 -439.98 128.904 -439.98 -11385.4 -593.637 130.6 -582.312 -13324.9 GPRESSURE: 352600 859.237 -259.386 100.857 -309.554 775.907 -304.012 141.434 -189.269 -1087.69 PRESSAVG: 352600 785.978 -202.374 64.0817 -202.374 506.898 -70.8412 68.0259 -59.3972 -1259.14 GPRESSAVG: 352600 784.196 -202.539 65.9518 -215.772 511.92 -69.2243 64.012 -45.7638 -1252.17 ENERGY: 352600 6234.5773 12258.8223 5056.4959 252.2509 -113518.7785 1206.9272 0.5699 0.0000 35233.9802 -53275.1547 308.6982 -88509.1349 -53084.3237 308.9782 -11942.4493 182.4858 456200.8046 11.2442 14.6491 SMD 352700 -10.4833 -13.747 4.50681 0 0 -184.523 PRESSURE: 352700 -11445.6 -500.435 -254.365 -500.435 -11676.2 -465.086 -253.383 -464.054 -13236.4 GPRESSURE: 352700 806.221 -444.164 -94.6218 -339.483 358.88 -264.939 -146.191 -262.828 -1088.44 PRESSAVG: 352700 733.238 -133.343 56.9726 -133.343 390.653 -152.306 58.971 -145.584 -1145.37 GPRESSAVG: 352700 733.248 -140.097 58.7101 -120.538 391.58 -158.842 46.4443 -148.885 -1149.73 ENERGY: 352700 6394.7413 12293.6474 5069.7172 232.4423 -113414.4601 1122.8000 0.6879 0.0000 34960.6232 -53339.8008 306.3032 -88300.4239 -53159.1820 308.6137 -12119.4137 25.5548 455707.4635 -7.1584 -8.3003 SMD 352800 -11.1584 -13.9827 4.90423 0 0 -212.205 PRESSURE: 352800 -11656.4 -440.619 -212.209 -440.619 -11230.5 470.117 -206.907 462.306 -13092.9 GPRESSURE: 352800 884.694 -279.477 -205.106 -291.799 956.164 146.009 -262.951 88.5918 -962.205 PRESSAVG: 352800 686.579 -228.712 24.2435 -228.712 580.743 -77.2984 25.1604 -80.511 -1210.99 GPRESSAVG: 352800 690.404 -224.167 17.2138 -223.397 578.532 -64.5733 37.3217 -88.7344 -1205.79 ENERGY: 352800 6386.1363 12158.3640 5033.1388 239.9982 -113680.6903 1283.7837 1.4277 0.0000 35293.9086 -53283.9329 309.2233 -88577.8415 -53101.4402 308.2164 -11993.2620 292.8845 454934.5830 18.7786 21.0475 SMD 352900 -10.9909 -13.2859 4.97674 0 0 -217.312 PRESSURE: 352900 -11271.2 -189.689 -232.152 -189.689 -11695.1 -64.0126 -226.877 -61.6948 -12292.2 GPRESSURE: 352900 999.468 -165.595 -26.4461 -278.761 820.036 -239.727 24.9522 -91.538 -464.321 PRESSAVG: 352900 714.455 -168.132 45.6368 -168.132 442.333 -141.858 51.4182 -144.597 -1175.52 GPRESSAVG: 352900 711.095 -172.238 47.693 -178.264 449.075 -152.86 42.7686 -140.748 -1175.61 ENERGY: 352900 6326.4922 12322.3668 5035.0514 260.6575 -113795.5743 1318.6249 2.1040 0.0000 35240.5843 -53289.6932 308.7561 -88530.2775 -53106.6157 308.6159 -11752.8382 451.7276 454427.6870 -6.2455 -5.1455 SMD 353000 -10.7799 -12.6516 4.84893 0 0 -208.502 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 353000 -11955.4 -394.125 -212.667 -394.125 -12362.3 -129.932 -204.309 -129.396 -13298 GPRESSURE: 353000 407.422 -353.837 52.0906 -330.416 160.373 -156.186 98.7834 -79.1049 -1110.2 PRESSAVG: 353000 731.082 -57.5518 154.924 -57.5518 416.609 -37.1154 161.541 -36.2559 -1064.13 GPRESSAVG: 353000 732.541 -48.6353 154.616 -54.3207 408.718 -37.5366 165.436 -35.2185 -1060.18 TIMING: 353000 CPU: 8191.2, 0.0231953/step Wall: 8191.2, 0.0231953/step, 36.3844 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 353000 6379.6113 12201.9079 5083.0475 252.3383 -113654.0033 1074.5153 0.9327 0.0000 35293.6809 -53367.9694 309.2213 -88661.6503 -53185.4878 309.1020 -12538.5960 -180.8003 454708.6536 27.8548 27.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 353000 WRITING COORDINATES TO DCD FILE AT STEP 353000 WRITING COORDINATES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART VELOCITIES SMD 353100 -10.5553 -12.2381 5.17583 0 0 -231.284 PRESSURE: 353100 -11849.8 72.3091 147.315 72.3091 -12388.5 -121.385 147.124 -113.265 -13074.2 GPRESSURE: 353100 739.885 61.7218 108.09 97.1441 203.985 -180.206 147.021 17.9182 -1003.4 PRESSAVG: 353100 679.094 -48.8174 183.181 -48.8174 507.481 -115.451 186.775 -110.292 -1245.06 GPRESSAVG: 353100 681.984 -49.8517 186.008 -55.1383 512.549 -111.399 190.863 -111.175 -1246.6 ENERGY: 353100 6464.4622 12320.7992 5035.1055 238.8632 -113588.1095 1116.2550 0.5238 0.0000 35056.2689 -53355.8318 307.1412 -88412.1007 -53173.1234 308.4906 -12437.5267 -19.8430 455720.0849 -19.4940 -17.3560 SMD 353200 -10.5902 -12.3454 4.80851 0 0 -205.832 PRESSURE: 353200 -12239.3 98.4875 57.4362 98.4875 -12146 546.632 52.2352 557.154 -13872.3 GPRESSURE: 353200 86.6977 -28.2978 171.102 -16.2786 464.103 383.031 148.885 256.058 -1459.19 PRESSAVG: 353200 613.771 -111.672 83.3119 -111.672 611.5 -7.57472 81.324 2.86034 -1180.57 GPRESSAVG: 353200 605.575 -113.411 90.0488 -113.466 601.698 -9.34093 80.1699 10.5376 -1179.11 ENERGY: 353200 6397.3899 12257.7887 5057.7102 249.4957 -113446.5046 1169.3021 1.3766 0.0000 34948.7586 -53364.6830 306.1993 -88313.4416 -53180.4324 308.5929 -12752.5136 -302.7963 456169.6790 14.9019 9.3880 SMD 353300 -10.5862 -12.658 4.91495 0 0 -213.297 PRESSURE: 353300 -12347 -192.14 8.34455 -192.14 -11919.9 -30.5524 5.95321 -17.2144 -13368.7 GPRESSURE: 353300 176.401 -139.487 -58.2716 -258.813 531.618 -181.117 -10.1566 -200.255 -958.005 PRESSAVG: 353300 619.224 -42.6574 109.494 -42.6574 627.33 -18.2855 103.583 -6.05746 -1245.62 GPRESSAVG: 353300 618.091 -42.5994 106.047 -33.4088 625.769 -20.5208 104.54 -15.9381 -1249.44 ENERGY: 353300 6296.3053 12346.3797 5075.3760 258.2211 -113638.7560 1252.7025 1.1754 0.0000 35123.8369 -53284.7591 307.7332 -88408.5960 -53100.2313 308.6470 -12545.2265 -83.3287 455203.8667 0.3106 -1.8586 SMD 353400 -10.467 -12.5418 4.88563 0 0 -211.329 PRESSURE: 353400 -11362.9 -257.688 111.177 -257.688 -11195.4 103.777 117.202 132.045 -12895.7 GPRESSURE: 353400 1049.69 -456.451 -6.8925 -168.889 879.58 107.578 141.021 216.166 -817.956 PRESSAVG: 353400 502.114 -42.617 28.5318 -42.617 556.512 -46.143 29.5129 -25.2428 -1102.97 GPRESSAVG: 353400 504.215 -44.4478 25.2318 -43.8359 557.606 -53.9465 27.9105 -22.9517 -1103.4 ENERGY: 353400 6369.9759 12256.8217 5019.8382 245.0877 -113755.2170 1360.2661 1.9045 0.0000 35197.1065 -53304.2166 308.3752 -88501.3230 -53117.2336 309.0818 -11817.9968 370.4382 454950.0411 -14.7825 -13.8601 SMD 353500 -10.1829 -12.6879 4.70616 0 0 -198.929 PRESSURE: 353500 -11574.7 -54.1531 292.371 -54.1531 -11414.4 89.5579 293.726 103.969 -13795.8 GPRESSURE: 353500 292.196 -59.0983 178.674 -85.5901 378.656 153.433 294.974 118.196 -1718.47 PRESSAVG: 353500 621.945 -56.7756 115.708 -56.7756 559.607 -7.1114 118.994 10.6173 -1213.49 GPRESSAVG: 353500 612.814 -57.5599 110.945 -56.6208 565.609 -3.14081 116.529 20.2117 -1214.7 ENERGY: 353500 6460.5066 12152.9798 5047.2378 243.8542 -113077.5688 913.7571 0.8660 0.0000 35015.1201 -53243.2472 306.7807 -88258.3673 -53069.0790 308.5658 -12261.6320 -349.2073 455677.4984 -10.6451 -12.0913 SMD 353600 -9.99284 -13.2219 4.78936 0 0 -204.779 PRESSURE: 353600 -11391.3 10.9244 146.56 10.9244 -11667.8 -171.322 143.607 -160.622 -13417.2 GPRESSURE: 353600 698.266 30.7333 177.943 -59.2787 399.813 -277.521 180.8 -175.256 -1264.3 PRESSAVG: 353600 640.521 -95.2593 103.124 -95.2593 447.696 -76.6189 100.566 -61.5584 -1078.12 GPRESSAVG: 353600 652.339 -91.2919 111.59 -93.2256 451.084 -70.5862 105.856 -68.0411 -1084.16 ENERGY: 353600 6347.7222 12265.3308 5060.6767 247.0299 -113413.2369 1120.4667 1.1615 0.0000 35173.8407 -53197.0084 308.1713 -88370.8491 -53009.1106 308.6817 -12158.7360 -55.4059 456511.8818 3.3659 6.4217 SMD 353700 -10.4236 -13.1511 4.70053 0 0 -198.678 PRESSURE: 353700 -11356.2 -189.934 322.221 -189.934 -11793.3 -64.2828 317.878 -43.7699 -13220.8 GPRESSURE: 353700 872.479 -249.242 232.762 -306.088 386.849 -153.473 264.942 -83.641 -1522.58 PRESSAVG: 353700 686.041 -60.5517 124.084 -60.5517 466.763 -129.055 121.461 -112.968 -1075.59 GPRESSAVG: 353700 691.213 -52.9559 112.784 -65.6874 464.686 -136.98 126.457 -108.451 -1073.31 ENERGY: 353700 6384.1005 12371.8323 5046.9240 226.5016 -113401.6215 1177.0523 2.4655 0.0000 34987.5639 -53205.1814 306.5393 -88192.7454 -53024.7635 308.5098 -12123.4316 -87.7500 456397.3525 25.7374 27.5301 SMD 353800 -10.3316 -12.4151 4.68842 0 0 -197.906 PRESSURE: 353800 -11025.3 -36.8649 94.6611 -36.8649 -11084.6 8.06288 89.9805 30.207 -12778.4 GPRESSURE: 353800 1040.55 -75.3118 93.2133 128.391 1085.35 -170.229 104.341 -87.884 -736.053 PRESSAVG: 353800 676.269 -45.4177 -50.9548 -45.4177 539.089 -64.102 -53.3953 -43.4399 -1226.93 GPRESSAVG: 353800 677.943 -43.8557 -42.6495 -53.1247 535.499 -64.1295 -64.062 -38.1006 -1222.78 ENERGY: 353800 6400.6726 12288.2993 5066.3516 249.9902 -113784.7464 1333.0451 2.3372 0.0000 35154.3353 -53289.7151 308.0004 -88444.0504 -53103.7272 308.1105 -11629.4393 463.2825 455664.4088 -3.8563 -3.1130 SMD 353900 -9.6571 -12.1178 4.74686 0 0 -202.035 PRESSURE: 353900 -11688.6 -184.017 195.321 -184.017 -12262.6 -58.2039 204.571 -47.2839 -14005.2 GPRESSURE: 353900 452.312 -159.602 226.506 -323.33 385.309 -90.4086 65.5745 -47.701 -1982.9 PRESSAVG: 353900 709.39 -121.606 39.0356 -121.606 421.759 -51.9386 43.9058 -37.5767 -1253.75 GPRESSAVG: 353900 698.637 -124.852 42.0898 -115.25 431.357 -38.1621 44.5385 -48.7029 -1247.43 ENERGY: 353900 6386.6911 12172.3503 5129.8857 251.5622 -113416.2235 1124.1330 1.5254 0.0000 35067.6889 -53282.3869 307.2413 -88350.0758 -53096.4309 308.4804 -12652.1278 -381.7590 456253.3713 -40.8671 -39.1461 SMD 354000 -9.57455 -12.1088 4.65895 0 0 -195.997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 354000 -11868.8 -470.06 61.0495 -470.06 -11926.3 -232.648 70.7718 -222.27 -13854.9 GPRESSURE: 354000 604.94 -309.162 95.9145 -226.003 385.557 -202.657 102.987 -146.145 -2028.5 PRESSAVG: 354000 863.808 -105.258 -59.8716 -105.258 354.725 -66.6934 -51.0475 -57.2039 -1200.46 GPRESSAVG: 354000 862.28 -108.914 -66.1308 -98.721 355.773 -73.56 -51.3242 -47.2157 -1206.81 TIMING: 354000 CPU: 8214.37, 0.0231749/step Wall: 8214.37, 0.0231749/step, 36.346 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 354000 6328.4632 12233.8767 5095.8983 241.4765 -113362.5056 1065.4164 0.9108 0.0000 35255.2417 -53141.2220 308.8845 -88396.4637 -52956.0706 309.1913 -12549.9995 -346.0019 456520.2622 6.0246 3.7475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 354000 WRITING COORDINATES TO DCD FILE AT STEP 354000 WRITING COORDINATES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART VELOCITIES SMD 354100 -9.77173 -12.3123 4.67086 0 0 -196.894 PRESSURE: 354100 -11483.5 -353.965 65.6131 -353.965 -11797.1 -209.976 80.6242 -202.444 -13360.6 GPRESSURE: 354100 747.179 -77.3345 33.0077 -156.423 417.076 -42.0097 245.911 108.96 -1297.03 PRESSAVG: 354100 784.184 -169.797 -28.1595 -169.797 433.095 -104.911 -16.4095 -101.025 -1261.11 GPRESSAVG: 354100 785.442 -163.631 -35.3054 -172.838 431.104 -96.5509 -11.4904 -107.223 -1257.73 ENERGY: 354100 6382.9581 12241.0031 5061.1525 232.6833 -113462.3881 1044.4279 2.6816 0.0000 35280.2665 -53217.2152 309.1038 -88497.4817 -53027.4222 309.4356 -12213.7380 -44.2593 456576.1628 -14.6091 -13.7293 SMD 354200 -10.2696 -12.3061 4.58177 0 0 -190.773 PRESSURE: 354200 -11869.4 48.767 183.753 48.767 -11808.2 49.6291 197.521 45.5863 -13586.8 GPRESSURE: 354200 484.22 140.922 299.8 109.202 399.625 198.215 208.463 -27.8152 -1416.75 PRESSAVG: 354200 683.709 -101.416 -79.5441 -101.416 500.568 -79.2897 -63.5759 -74.1473 -1186.4 GPRESSAVG: 354200 691.13 -116.075 -65.5726 -100.977 501.183 -87.4353 -59.1999 -63.0425 -1188.76 ENERGY: 354200 6345.5265 12190.2651 5085.3679 252.2374 -113383.0853 1136.0194 1.8419 0.0000 35130.9198 -53240.9072 307.7953 -88371.8271 -53051.1780 308.6453 -12421.4738 -177.6356 455825.7881 -0.7075 1.1856 SMD 354300 -10.29 -12.2772 4.65284 0 0 -195.781 PRESSURE: 354300 -11386.4 -360.447 25.6076 -360.447 -11446.7 321.875 36.3859 315.168 -12852.8 GPRESSURE: 354300 724.44 -266.17 124.204 -136.546 826.111 326.673 -132.11 327.242 -921.065 PRESSAVG: 354300 669.047 -140.363 -82.327 -140.363 466.65 -55.8509 -73.2872 -58.5502 -1218.9 GPRESSAVG: 354300 664.259 -143.267 -83.5559 -150.004 465.898 -64.1062 -77.1957 -71.1905 -1222.43 ENERGY: 354300 6378.3735 12113.8646 5056.6255 246.6244 -113370.1548 1199.2184 2.5927 0.0000 35086.7658 -53286.0898 307.4084 -88372.8556 -53106.0885 308.4667 -11895.2873 209.8284 454273.6095 -27.7342 -30.7590 SMD 354400 -10.4586 -12.4755 4.38145 0 0 -176.994 PRESSURE: 354400 -12403.4 -398.024 273.474 -398.024 -11776.2 93.5568 278.369 99.5264 -13713.8 GPRESSURE: 354400 -132.754 -244.721 203.173 -179.366 97.2924 113.606 334.136 -55.8748 -1657.42 PRESSAVG: 354400 677.714 -199.214 -54.6616 -199.214 567.975 -51.3625 -46.9418 -50.9653 -1177.54 GPRESSAVG: 354400 677.068 -185.752 -61.0254 -188.984 568.496 -47.4327 -51.0012 -54.5565 -1175.49 ENERGY: 354400 6526.1400 12152.1369 5032.6520 229.0766 -113458.3601 1041.6253 2.0267 0.0000 35179.4940 -53295.2085 308.2208 -88474.7026 -53110.2876 308.4241 -12631.1614 -564.2928 454975.2389 22.7172 23.3584 SMD 354500 -10.9062 -12.4634 5.09226 0 0 -226.45 PRESSURE: 354500 -11125.6 -239.307 -169.636 -239.307 -11538.5 199.178 -169.749 212.221 -13146.9 GPRESSURE: 354500 988.332 -253.099 -123.678 -192.964 614.766 43.9172 -190.649 103.304 -906.056 PRESSAVG: 354500 563.959 -107.136 -19.237 -107.136 539.569 7.76702 -16.7225 16.8839 -1186.5 GPRESSAVG: 354500 562.253 -116.646 -19.2735 -102.613 542.922 7.08486 -18.9572 17.6341 -1177.23 ENERGY: 354500 6315.6619 12068.9093 5024.0126 249.2922 -113253.0841 1233.5017 1.2311 0.0000 35125.5058 -53234.9696 307.7478 -88360.4754 -53053.4310 308.2533 -11936.9979 232.3473 454573.0221 -27.6585 -24.0194 SMD 354600 -10.7729 -12.7795 4.95918 0 0 -217.274 PRESSURE: 354600 -11809 4.29908 -196.155 4.29908 -11367 -304.381 -195.722 -291.873 -13231.8 GPRESSURE: 354600 384.344 -62.1387 -284.16 71.5431 669.15 -57.7745 -199.194 -82.74 -1119.24 PRESSAVG: 354600 523.105 -129.429 -7.13231 -129.429 531.022 -5.82744 -7.76904 7.42918 -1049.74 GPRESSAVG: 354600 522.088 -128.109 -3.60707 -124.687 529.583 2.24404 -7.56021 14.6313 -1055.25 ENERGY: 354600 6323.1537 12203.3948 5032.3307 231.4108 -113643.8924 1285.9609 1.6762 0.0000 35353.9668 -53211.9985 309.7495 -88565.9653 -53022.5127 308.2860 -12135.9295 -21.9158 455108.5411 1.4606 -1.1918 SMD 354700 -10.6613 -12.8716 4.96219 0 0 -217.552 PRESSURE: 354700 -11371 -444.094 11.7825 -444.094 -11463.7 -125.841 18.4782 -115.557 -13299.4 GPRESSURE: 354700 847.825 -435.054 83.8446 -221.542 765.594 32.5436 19.5338 139.287 -1278.73 PRESSAVG: 354700 599.246 -115.376 -57.2341 -115.376 556.665 -30.5947 -51.4772 -18.0313 -1195.39 GPRESSAVG: 354700 607.571 -114.563 -55.317 -114.018 548.635 -39.243 -51.727 -12.8331 -1194.01 ENERGY: 354700 6390.1473 12059.6191 5080.6228 248.4595 -113409.9951 1288.9403 0.6678 0.0000 35259.9622 -53081.5762 308.9259 -88341.5384 -52897.0954 308.5643 -12044.6626 111.5640 455506.5488 -13.1595 -12.6015 SMD 354800 -11.0865 -12.7123 4.99078 0 0 -219.608 PRESSURE: 354800 -11158.5 -748.981 -52.4114 -748.981 -11648.4 170.107 -46.7384 181.405 -13360.2 GPRESSURE: 354800 819.215 -412.035 173.061 -576.821 517.417 -12.8981 119.105 185.99 -1395.66 PRESSAVG: 354800 699.487 -115.701 27.2841 -115.701 461.374 9.95254 34.9723 21.3505 -1129.36 GPRESSAVG: 354800 696.206 -106.367 15.4821 -126.027 465.552 15.3253 35.155 18.8214 -1128.48 ENERGY: 354800 6373.9938 12173.7503 5095.3494 257.3768 -113355.9738 1272.0408 1.5841 0.0000 35065.3534 -53116.5252 307.2208 -88181.8786 -52930.2576 308.0590 -12055.6672 -19.6775 455589.9058 10.4993 11.0922 SMD 354900 -10.7938 -12.3981 4.76531 0 0 -204.012 PRESSURE: 354900 -11212.7 -332.561 13.0691 -332.561 -11778.4 341.315 10.8644 357.956 -12935.2 GPRESSURE: 354900 961.657 -78.637 173.908 -240.802 461.675 260.32 -63.6328 266.373 -1035.39 PRESSAVG: 354900 800.217 -155.808 -16.9631 -155.808 410.627 -23.0942 -16.1507 -12.3988 -1141.86 GPRESSAVG: 354900 795.09 -159.021 -13.2785 -149.803 409.802 -24.528 -12.0893 -25.5039 -1147.15 ENERGY: 354900 6331.0691 12255.8953 5074.0004 256.6763 -113599.8956 1367.3622 1.5118 0.0000 35243.0239 -53070.3566 308.7775 -88313.3804 -52876.7383 308.2476 -11975.3980 129.3133 455272.6044 22.9958 19.2469 SMD 355000 -10.579 -12.6513 4.84248 0 0 -209.443 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 355000 -11318.6 -70.3349 432.359 -70.3349 -11773 102.206 421.547 112.596 -13074.4 GPRESSURE: 355000 948.477 -216.97 355.577 -283.253 588.505 29.5435 217.679 112.617 -1003.29 PRESSAVG: 355000 738.005 -167.901 -14.5791 -167.901 504.133 43.5152 -21.8002 56.3135 -1323.91 GPRESSAVG: 355000 741.009 -179.266 -16.6595 -169.377 501.209 53.0082 -28.6771 56.4976 -1316.71 TIMING: 355000 CPU: 8237.57, 0.0231977/step Wall: 8237.57, 0.0231977/step, 36.3753 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 355000 6263.7547 12238.8382 5093.4361 254.2253 -113560.2114 1455.7457 1.3709 0.0000 35227.6458 -53025.1945 308.6427 -88252.8403 -52833.7076 309.0183 -12055.3338 177.8976 455669.9421 -27.2566 -24.8323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING COORDINATES TO DCD FILE AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES SMD 355100 -10.2715 -12.7462 4.90231 0 0 -213.67 PRESSURE: 355100 -11566.4 116.47 340.717 116.47 -11790 94.3887 326.682 92.9298 -13062.7 GPRESSURE: 355100 594.158 11.3488 -20.095 -115.38 413.315 -41.2398 8.58152 -78.8539 -1013.76 PRESSAVG: 355100 651.15 -124.76 -89.6986 -124.76 666.328 116.092 -102.769 122.192 -1261.12 GPRESSAVG: 355100 649.992 -110.188 -95.0022 -130.817 662.112 113.101 -105.788 118.031 -1258.08 ENERGY: 355100 6285.3707 12216.5119 5048.6913 240.1288 -113366.2508 1130.4184 1.3675 0.0000 35329.9927 -53113.7696 309.5394 -88443.7623 -52930.5506 308.5363 -12139.6769 -2.0974 456172.0347 18.7869 18.0092 SMD 355200 -10.1908 -12.5811 4.69898 0 0 -199.612 PRESSURE: 355200 -11562.9 72.1161 -28.5994 72.1161 -11707.1 -32.9674 -33.4199 -33.7318 -13157.1 GPRESSURE: 355200 604.243 -52.6825 9.97273 -61.6254 527.414 23.9967 32.3491 -85.1329 -1219.46 PRESSAVG: 355200 718.362 -41.5262 -67.8507 -41.5262 539.542 29.42 -76.3743 25.8172 -1248.81 GPRESSAVG: 355200 719.264 -55.7079 -47.9188 -39.3137 544.657 24.9502 -80.7033 27.7109 -1256.06 ENERGY: 355200 6391.5038 12236.3469 5093.5626 249.5980 -113366.0202 1072.2725 1.6478 0.0000 35110.4770 -53210.6116 307.6162 -88321.0886 -53030.2736 308.3678 -12142.3540 -29.2665 455847.4348 3.0313 2.6201 SMD 355300 -10.0726 -12.5139 4.72792 0 0 -201.692 PRESSURE: 355300 -11304.3 244.611 -254.987 244.611 -11649 6.62266 -266.012 0.872548 -12892 GPRESSURE: 355300 767.227 178.227 -58.2052 44.006 704.381 -10.0676 -151.573 -16.3479 -819.61 PRESSAVG: 355300 515.471 -43.9966 -148.941 -43.9966 445.2 57.9446 -155.543 54.3343 -1051.4 GPRESSAVG: 355300 504.14 -38.3323 -145.081 -47.0118 452.381 56.8656 -141.278 57.8821 -1048.77 ENERGY: 355300 6383.3478 12168.9822 5082.4259 260.4181 -113428.7027 1214.1472 3.6344 0.0000 35060.3646 -53255.3825 307.1771 -88315.7471 -53072.1088 308.1824 -11948.4306 217.3328 454648.7497 -30.2446 -30.7487 SMD 355400 -10.0146 -12.3162 4.63626 0 0 -195.393 PRESSURE: 355400 -12158.2 199.767 -125.471 199.767 -12091.6 367.052 -131.412 369.842 -13532.4 GPRESSURE: 355400 225.46 111.323 -68.3846 109.992 12.7107 303.094 -68.6193 187.504 -1480.47 PRESSAVG: 355400 630.917 -7.8677 -31.5385 -7.8677 525.71 74.4836 -40.1743 74.8156 -1107.98 GPRESSAVG: 355400 641.035 -10.0692 -39.4026 -11.1202 524.325 68.1413 -39.1389 84.9671 -1115.56 ENERGY: 355400 6408.9410 12270.1056 5104.7740 247.9638 -113507.9065 1048.9589 1.7947 0.0000 35217.1235 -53208.2451 308.5505 -88425.3686 -53027.7844 308.1784 -12594.0724 -414.0995 455502.2983 16.2154 16.5985 SMD 355500 -9.98796 -12.3925 4.59047 0 0 -192.281 PRESSURE: 355500 -11617.5 91.8868 -402.245 91.8868 -11470 -74.7785 -405.11 -66.9642 -13121.1 GPRESSURE: 355500 628.062 6.01308 -186.829 -128.509 938.853 91.9913 -442.039 -108.612 -931.423 PRESSAVG: 355500 557.652 3.03759 -12.5663 3.03759 560.825 22.0565 -17.2955 27.1865 -1130.28 GPRESSAVG: 355500 563.068 12.0636 -21.4843 6.00779 558.193 26.5555 -13.0903 23.132 -1121.96 ENERGY: 355500 6399.7119 12265.2618 5059.9002 254.9871 -113582.6765 1228.3649 1.4439 0.0000 35127.0265 -53245.9802 307.7612 -88373.0067 -53060.6974 308.2432 -12069.5390 211.8308 455076.9771 -3.9332 -0.2317 SMD 355600 -9.89509 -12.3468 4.46593 0 0 -183.697 PRESSURE: 355600 -11222.3 -92.4775 -364.435 -92.4775 -11720.5 154.799 -362.313 146.66 -13516.2 GPRESSURE: 355600 1015.7 -191.812 -53.5688 -205.942 668.227 157.327 -206.732 228.312 -1135.01 PRESSAVG: 355600 630.24 -71.4096 41.108 -71.4096 549.266 86.0494 42.5201 87.7915 -1253.6 GPRESSAVG: 355600 638.147 -77.4325 49.6404 -81.1334 551.544 85.1287 30.5935 83.9726 -1260.02 ENERGY: 355600 6381.4800 12125.1134 5103.2370 253.2536 -113609.8446 1502.4575 1.1967 0.0000 35049.3816 -53193.7249 307.0809 -88243.1065 -53006.7781 308.2398 -12153.0218 182.9740 455454.8540 -24.6985 -23.4437 SMD 355700 -10.315 -12.6701 4.42502 0 0 -180.925 PRESSURE: 355700 -11642.6 -83.4049 27.4129 -83.4049 -11799.2 232.545 27.6807 221.83 -13595.3 GPRESSURE: 355700 599.908 -159.882 269.916 -55.1629 634.479 -91.6006 175.265 175.007 -1264.42 PRESSAVG: 355700 529.52 -139.233 35.985 -139.233 620.704 11.1076 36.5727 3.60927 -1150.63 GPRESSAVG: 355700 520.402 -132.625 31.1287 -135.437 621.92 16.1954 45.9277 1.33984 -1141.68 ENERGY: 355700 6434.3554 12358.4522 5067.8618 254.6987 -113472.5201 1228.6338 1.0607 0.0000 34948.1838 -53179.2737 306.1943 -88127.4575 -53000.6365 308.4290 -12345.7277 -10.0099 455714.7907 -0.1354 0.2140 SMD 355800 -10.8627 -13.2519 4.9162 0 0 -215.121 PRESSURE: 355800 -12150.1 -490.515 -310.199 -490.515 -11668.1 172.355 -312.236 172.515 -13428.3 GPRESSURE: 355800 242.823 -154.635 -254.649 -340.916 582.418 -40.7445 -195.347 -68.6565 -1473.97 PRESSAVG: 355800 601.579 -81.2232 -58.1486 -81.2232 656.768 20.5833 -58.3443 13.7734 -1188.87 GPRESSAVG: 355800 603.033 -87.2356 -53.4427 -72.9829 637.922 15.0732 -67.9556 17.2357 -1190.57 ENERGY: 355800 6378.5789 12283.2712 5089.3242 241.0475 -113327.6307 1005.6659 0.8915 0.0000 35206.8449 -53122.0065 308.4605 -88328.8514 -52940.3438 309.4848 -12415.4905 -216.2431 456941.9187 23.1602 16.7945 SMD 355900 -11.0679 -13.6097 4.83938 0 0 -209.853 PRESSURE: 355900 -11730.7 26.4261 -317.969 26.4261 -11304 -288.797 -315.293 -279.066 -13240.5 GPRESSURE: 355900 674.198 -45.6942 -236.016 103.525 836.883 -196.027 -306.194 -311.767 -1404.04 PRESSAVG: 355900 506.857 -67.6228 -27.5927 -67.6228 603.857 16.0061 -27.0136 23.1635 -1150.12 GPRESSAVG: 355900 508.327 -68.5806 -34.7044 -68.3565 611.02 16.5979 -24.4203 17.1499 -1155.38 ENERGY: 355900 6412.3050 12227.0842 5094.4573 218.0219 -113379.3031 1007.9683 0.9220 0.0000 35213.1463 -53205.3982 308.5157 -88418.5445 -53021.1447 308.9190 -12091.7544 35.6788 456137.7956 -13.1361 -12.0103 SMD 356000 -11.5102 -13.1187 4.84234 0 0 -210.128 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 356000 -12107.1 -320.257 -138.929 -320.257 -11154.8 -73.4894 -137.278 -67.3091 -13156.7 GPRESSURE: 356000 430.259 -153.363 19.5684 -139.508 713.703 -134.968 56.175 -8.61814 -1346.64 PRESSAVG: 356000 534.516 -113.085 6.21924 -113.085 659.79 55.0653 7.01847 64.0504 -1179.04 GPRESSAVG: 356000 537.639 -121.219 9.54841 -111.729 661.813 54.8561 16.2987 73.6454 -1175.5 TIMING: 356000 CPU: 8260.88, 0.023311/step Wall: 8260.88, 0.023311/step, 36.5465 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 356000 6426.9584 12199.4992 4990.4075 216.8633 -113508.1841 1133.0716 0.9775 0.0000 35321.9603 -53218.4462 309.4690 -88540.4065 -53026.0331 308.5594 -12139.5283 -67.5589 455369.0470 5.0875 7.9838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 356000 WRITING COORDINATES TO DCD FILE AT STEP 356000 WRITING COORDINATES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART VELOCITIES SMD 356100 -11.3023 -12.8949 4.94568 0 0 -217.378 PRESSURE: 356100 -11764.9 -414.823 27.7703 -414.823 -11317.5 41.1367 29.2444 45.6653 -13334.5 GPRESSURE: 356100 634.819 -356.37 275.93 -278.107 727.319 78.0502 123.51 133.367 -1277.27 PRESSAVG: 356100 454.498 -57.4583 -120.22 -57.4583 652.379 5.4753 -120.429 13.0892 -1137.85 GPRESSAVG: 356100 454.301 -55.3088 -113.871 -53.5565 649.085 8.96789 -129.915 7.38238 -1147.03 ENERGY: 356100 6426.3551 12185.5897 5092.5145 255.8777 -113482.7894 1118.8899 1.3540 0.0000 35182.6091 -53219.5994 308.2481 -88402.2086 -53038.2232 309.2284 -12138.9381 28.2889 455236.6636 -10.3255 -14.5470 SMD 356200 -10.5666 -12.5939 5.04565 0 0 -224.393 PRESSURE: 356200 -11391.7 -170.156 118.18 -170.156 -10922.2 45.4895 121.031 59.4535 -13219.3 GPRESSURE: 356200 771.899 -111.91 94.1546 -142.407 1045.17 60.0338 75.5218 -151.976 -971.634 PRESSAVG: 356200 570.755 -152.493 -26.1735 -152.493 609.904 -2.1633 -22.9156 7.20199 -1105.97 GPRESSAVG: 356200 559.365 -144.68 -37.0653 -156.25 616.79 3.02498 -16.4705 19.0035 -1089.27 ENERGY: 356200 6430.1642 12289.9284 5088.5163 252.2864 -113837.6222 1397.5768 2.4131 0.0000 35240.3097 -53136.4272 308.7537 -88376.7369 -52955.9462 308.7225 -11844.4179 281.8099 454372.3781 24.8953 28.9625 LDB: ============= START OF LOAD BALANCING ============== 8309.95 LDB: ============== END OF LOAD BALANCING =============== 8309.95 SMD 356300 -9.93211 -12.4343 4.89908 0 0 -214.279 PRESSURE: 356300 -11695.3 -105.719 -457.557 -105.719 -11783.5 122.291 -451.59 134.4 -13901.8 GPRESSURE: 356300 520.457 -127.065 -246.055 -231.175 133.105 183.578 -103.393 -125.777 -1832.56 PRESSAVG: 356300 777.55 -80.288 -74.2358 -80.288 610.668 -3.5545 -70.4484 8.91883 -1305.7 GPRESSAVG: 356300 782.944 -80.0813 -66.497 -80.8662 614.146 -2.35605 -78.1504 -8.70625 -1317.13 ENERGY: 356300 6461.8171 12151.7826 5062.0013 257.7554 -113417.2937 1025.6581 1.3870 0.0000 35316.0022 -53140.8901 309.4168 -88456.8923 -52954.1795 309.4487 -12460.1665 -392.9980 454883.2412 27.5059 26.6543 LDB: ============= START OF LOAD BALANCING ============== 8312.27 LDB: TIME 8312.27 LOAD: AVG 1.53951 MAX 1.59404 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25769 LDB: TIME 8312.27 LOAD: AVG 1.53951 MAX 1.59404 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25769 LDB: ============== END OF LOAD BALANCING =============== 8312.27 SMD 356400 -10.101 -12.7023 4.954 0 0 -218.164 PRESSURE: 356400 -11173.8 -48.2437 -141.074 -48.2437 -11158.6 102.7 -134.694 123.108 -13116.8 GPRESSURE: 356400 1111.51 -7.97057 22.6147 -88.0473 1050.69 153.231 -227.11 128.303 -1073.81 PRESSAVG: 356400 645.026 0.359637 74.1799 0.359637 509.562 -95.3993 80.7031 -79.2975 -1201.4 GPRESSAVG: 356400 645.416 -12.8411 76.6528 -0.260199 508.617 -92.6054 80.0711 -67.1586 -1198.48 ENERGY: 356400 6389.7400 12365.7248 5038.2358 258.5891 -113744.4634 1354.5051 1.7495 0.0000 35208.7883 -53127.1308 308.4775 -88335.9191 -52940.8754 309.3353 -11816.3934 362.7978 454423.4850 -15.6051 -14.8169 SMD 356500 -10.8147 -13.1433 5.06007 0 0 -225.603 PRESSURE: 356500 -11282.1 -25.3108 -214.764 -25.3108 -11586.6 -66.6838 -211.971 -52.578 -12840 GPRESSURE: 356500 1052.8 -121.799 -230.329 -188.499 724.678 -75.3456 -172.437 -50.0741 -618.548 PRESSAVG: 356500 670.83 32.7429 1.87037 32.7429 628.447 22.7067 7.25923 39.505 -1337.11 GPRESSAVG: 356500 674.301 47.8108 -6.91756 20.0336 629.774 15.1846 6.95451 35.389 -1334.57 ENERGY: 356500 6456.8769 12205.5072 5080.3989 231.5792 -113958.3906 1502.1816 1.4814 0.0000 35410.8850 -53069.4804 310.2482 -88480.3654 -52887.4745 309.4350 -11902.8854 386.3098 454318.0369 -12.6103 -10.1658 SMD 356600 -10.2924 -12.9043 4.6632 0 0 -198.099 PRESSURE: 356600 -11630.9 137.882 46.5341 137.882 -12454.3 641.645 56.3947 646.158 -14122.5 GPRESSURE: 356600 513.583 151.326 -93.2762 -10.3407 91.068 477.613 75.3475 573.064 -1893.5 PRESSAVG: 356600 779.427 -90.2388 22.0097 -90.2388 440.277 19.8985 26.0572 31.3448 -1169.02 GPRESSAVG: 356600 778.318 -92.1977 27.7013 -82.0485 433.72 15.5841 20.9358 22.219 -1163.93 ENERGY: 356600 6446.7299 12238.1861 5060.5566 251.5498 -113710.9994 1254.0060 1.6663 0.0000 35295.5977 -53162.7069 309.2381 -88458.3046 -52973.2611 309.4911 -12735.8777 -429.6167 456000.2101 16.8944 16.0362 SMD 356700 -9.95815 -12.7882 4.75341 0 0 -204.435 PRESSURE: 356700 -11619.5 108.262 225.879 108.262 -11023.3 303.006 242.958 310.339 -12801.1 GPRESSURE: 356700 1013.54 21.0117 127.482 136.125 1129.52 141.929 238.078 347.626 -848.142 PRESSAVG: 356700 735.59 3.01226 45.9529 3.01226 529.523 85.883 62.181 91.9135 -1230.97 GPRESSAVG: 356700 733.709 -6.68897 38.5007 7.31784 528.096 95.1901 79.4381 92.7175 -1232.53 ENERGY: 356700 6317.3819 12315.8018 5094.0159 257.3975 -113930.4556 1468.3552 2.6762 0.0000 35239.1571 -53235.6700 308.7436 -88474.8271 -53047.3891 309.2926 -11814.6537 431.6413 455309.1178 11.3819 9.7590 SMD 356800 -9.57261 -12.7525 4.6045 0 0 -194.159 PRESSURE: 356800 -12134.2 104.961 -181.021 104.961 -11934.7 63.8648 -166.089 73.4555 -13718 GPRESSURE: 356800 450.588 139.681 -8.46469 130.115 425.413 -133.44 -19.4937 162.461 -1676.05 PRESSAVG: 356800 682.862 -27.6953 52.5187 -27.6953 471.099 180.839 68.7743 189.422 -1220.18 GPRESSAVG: 356800 687.065 -20.2232 57.4916 -30.777 475.462 176.872 55.8804 194.672 -1224.41 ENERGY: 356800 6465.8957 12221.0612 5106.3755 265.4198 -113608.3354 1251.7412 1.7478 0.0000 35148.9537 -53147.1404 307.9533 -88296.0941 -52962.1968 309.5277 -12595.6579 -266.6838 456489.8748 -22.0725 -20.6277 SMD 356900 -9.66188 -13.0692 4.76102 0 0 -205.103 PRESSURE: 356900 -11867.3 435.821 -241.104 435.821 -11943.3 97.1283 -230.413 112.503 -13095 GPRESSURE: 356900 550.448 235.09 -77.7492 183.745 446.798 -17.076 36.9079 39.3655 -986.512 PRESSAVG: 356900 661.855 85.4676 -50.0792 85.4676 545.219 52.7297 -37.0171 67.8426 -1170.3 GPRESSAVG: 356900 653.942 83.5641 -52.4379 90.319 544.751 62.4601 -32.0061 56.6657 -1166.85 ENERGY: 356900 6402.7118 12342.5803 5056.7546 241.7531 -113239.7507 949.5160 1.5798 0.0000 35070.4971 -53174.3579 307.2659 -88244.8550 -52996.6852 309.1417 -12301.8711 3.5780 456681.1215 12.2584 10.6129 SMD 357000 -10.2509 -13.1873 5.14576 0 0 -231.904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 357000 -11995.6 34.9535 -162.678 34.9535 -11352.8 427.418 -157.421 436.283 -13191.3 GPRESSURE: 357000 606.375 -83.6415 -8.04289 -148.356 927.526 186.308 46.5775 297.184 -1057.19 PRESSAVG: 357000 584.284 -5.70031 -8.4835 -5.70031 567.931 64.5736 -3.53836 78.129 -1070.19 GPRESSAVG: 357000 575.507 -5.49764 -5.75528 -3.65574 572.681 53.5069 -1.83968 88.3261 -1064.17 TIMING: 357000 CPU: 8284.1, 0.0232208/step Wall: 8284.1, 0.0232208/step, 36.3986 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 357000 6489.2602 12335.2054 5056.2847 250.5027 -113624.0482 1264.7855 0.8022 0.0000 35045.6410 -53181.5665 307.0481 -88227.2074 -52996.2081 308.6936 -12179.8827 158.9053 455435.6367 27.3428 28.0065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 357000 WRITING COORDINATES TO DCD FILE AT STEP 357000 WRITING COORDINATES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART VELOCITIES SMD 357100 -10.2986 -13.0573 4.63018 0 0 -196.151 PRESSURE: 357100 -12484.1 130.14 432.39 130.14 -11597.3 369.922 440.318 378.87 -13685.8 GPRESSURE: 357100 175.265 193.168 425.933 278.175 435.593 365.458 468.203 340.412 -1488.35 PRESSAVG: 357100 548.059 -13.7765 -30.0243 -13.7765 558.107 138.18 -21.0553 150.58 -1196.81 GPRESSAVG: 357100 562.402 -12.9681 -41.4747 -11.6062 553.252 136.446 -27.412 154.722 -1208.46 ENERGY: 357100 6351.6229 12186.9671 5016.4210 240.8212 -113559.5082 1110.6963 1.2899 0.0000 35440.7186 -53210.9712 310.5095 -88651.6898 -53016.7829 308.7698 -12589.0812 -292.4969 456166.7361 -30.2152 -30.9368 SMD 357200 -10.2052 -12.9266 4.86086 0 0 -212.249 PRESSURE: 357200 -11481.1 -313.577 161.854 -313.577 -12093.3 27.408 174.388 35.702 -12962.5 GPRESSURE: 357200 702.365 51.4863 36.2751 -109.73 228.607 184.419 41.4603 -178.281 -786.865 PRESSAVG: 357200 603.418 51.7224 68.9323 51.7224 508.669 19.0828 78.4507 25.5173 -1087.39 GPRESSAVG: 357200 603.352 56.9477 69.5183 40.9967 512.979 27.8849 80.0658 28.4656 -1079.52 ENERGY: 357200 6329.5805 12376.8151 5037.2282 250.7114 -113473.3990 1035.6140 1.7770 0.0000 35243.6678 -53198.0050 308.7831 -88441.6728 -53013.2583 308.9304 -12178.9967 48.0358 455568.7582 8.2338 12.2703 SMD 357300 -10.4139 -12.9533 4.7251 0 0 -202.885 PRESSURE: 357300 -11408.9 103.072 -113.866 103.072 -12191.7 -206.439 -108.512 -198.319 -13430.3 GPRESSURE: 357300 798.923 106.784 -120.529 53.6199 203.552 -94.7406 -91.4204 129.19 -1205.06 PRESSAVG: 357300 633.788 141.832 -27.5669 141.832 391.276 39.4978 -18.2655 47.5487 -1051.73 GPRESSAVG: 357300 634.649 146.615 -12.5474 141.935 396.153 37.4612 -17.4091 40.1504 -1055.05 ENERGY: 357300 6432.7947 12267.1631 5084.9676 254.5856 -113627.1291 1217.6420 1.7837 0.0000 35200.3535 -53167.8387 308.4036 -88368.1923 -52992.4405 309.3271 -12343.6374 -67.5275 455539.1824 -8.8902 -8.0813 SMD 357400 -10.557 -12.582 4.79589 0 0 -207.873 PRESSURE: 357400 -11247.3 485.704 302.548 485.704 -12489.2 -330.182 302.547 -320.16 -13421.9 GPRESSURE: 357400 806.402 118.071 240.04 201.758 91.0838 -232.755 231.53 -33.4478 -1173.99 PRESSAVG: 357400 698.277 5.2283 0.646628 5.2283 447.481 68.7064 3.44192 76.2131 -1061.15 GPRESSAVG: 357400 691.165 -13.4679 -4.15266 -1.44022 439.633 76.0215 -1.83261 77.3927 -1061.63 ENERGY: 357400 6407.3031 12354.9652 5081.5556 261.3277 -113546.6698 1185.2917 2.0331 0.0000 35074.1615 -53180.0319 307.2980 -88254.1934 -52998.1694 308.9245 -12386.1083 -92.1678 455307.8481 28.2037 23.0545 SMD 357500 -10.3402 -12.3425 5.05673 0 0 -226.066 PRESSURE: 357500 -11792.1 78.326 -54.6295 78.326 -11651.7 -294.998 -45.3931 -280.018 -13622.6 GPRESSURE: 357500 417.432 5.73112 -94.4592 108.768 553.951 42.9598 -36.399 -10.9061 -1189.75 PRESSAVG: 357500 700.414 83.0329 11.2558 83.0329 494.372 -20.908 17.1717 -8.26829 -1223.99 GPRESSAVG: 357500 696.791 88.4336 7.67962 86.7587 493.656 -29.8694 30.8358 -2.84355 -1225.55 ENERGY: 357500 6384.7301 12403.4651 5140.1428 253.5376 -113493.8311 1156.3831 1.9687 0.0000 35048.7744 -53104.8293 307.0756 -88153.6037 -52919.5690 309.3798 -12355.4462 -72.7893 455133.8983 -9.7344 -11.7021 SMD 357600 -9.92963 -12.2988 4.73543 0 0 -203.812 PRESSURE: 357600 -11583.7 211.919 -41.9952 211.919 -11961.2 -338.51 -34.642 -330.347 -13651.8 GPRESSURE: 357600 426.683 60.2593 45.539 -2.72471 210.648 -167.821 22.0079 -79.1745 -1465.57 PRESSAVG: 357600 658.641 69.5641 -14.2585 69.5641 490.139 -30.1204 -8.24831 -19.6114 -1156.43 GPRESSAVG: 357600 659.49 86.7921 -14.7052 72.8232 489.506 -34.1664 -27.0922 -21.1795 -1151.21 ENERGY: 357600 6408.2000 12319.2300 5106.4234 245.1286 -113448.8358 1018.2649 2.6472 0.0000 35295.8370 -53053.1047 309.2402 -88348.9417 -52864.2737 309.2090 -12398.9040 -276.0800 456059.4820 -2.5491 -0.7375 SMD 357700 -9.66106 -12.4309 4.33268 0 0 -175.899 PRESSURE: 357700 -10955.5 -188.028 11.7957 -188.028 -11727.8 -431.94 16.1815 -427.118 -12968.9 GPRESSURE: 357700 1086.4 -315.389 117.545 -304.847 843.446 -408.93 100.031 -279.549 -898.305 PRESSAVG: 357700 723.63 -16.3862 -59.5169 -16.3862 521.045 -12.5056 -53.0797 -8.64994 -1140.49 GPRESSAVG: 357700 727.962 -30.1789 -60.2135 -8.91283 532.686 -1.06951 -44.5125 -19.4923 -1150 ENERGY: 357700 6386.9899 12221.1421 5070.3998 226.0466 -113547.4148 1299.3900 1.9771 0.0000 35204.5621 -53136.9073 308.4405 -88341.4694 -52951.8560 308.6927 -11884.0469 343.8479 455343.6198 34.7295 36.8840 SMD 357800 -9.68524 -12.6298 4.51738 0 0 -188.801 PRESSURE: 357800 -11580.3 -334.036 -61.8772 -334.036 -11687.4 -262.073 -59.276 -250.023 -13583.3 GPRESSURE: 357800 789.056 -207.412 121.825 -98.0057 933.609 -7.96691 26.9609 -115.8 -1122.23 PRESSAVG: 357800 731.799 -61.7187 -139.692 -61.7187 453.524 -59.8801 -135.875 -52.1666 -1160.75 GPRESSAVG: 357800 737.629 -56.8259 -139.554 -70.3144 453.039 -69.359 -139.561 -42.8532 -1159.98 ENERGY: 357800 6427.1915 12267.6872 5084.9094 245.0507 -113823.3432 1405.0921 2.7812 0.0000 35260.9388 -53129.6923 308.9344 -88390.6311 -52947.5411 308.9781 -12283.6639 200.1456 454516.2104 8.1907 10.2277 SMD 357900 -9.9697 -12.9339 4.65766 0 0 -198.617 PRESSURE: 357900 -11548.5 -324.156 80.871 -324.156 -11480.7 199.332 84.1936 216.743 -12961.8 GPRESSURE: 357900 713.816 96.646 53.9054 -150.235 594.837 131.501 4.26524 2.17512 -787.277 PRESSAVG: 357900 686.675 -144.133 42.2485 -144.133 519.703 -50.0729 45.3832 -32.7595 -1164.05 GPRESSAVG: 357900 682.21 -130.851 39.5666 -141.999 515.724 -53.7886 48.3967 -36.5064 -1160 ENERGY: 357900 6391.2709 12339.8465 5088.1864 238.5089 -113394.4954 1096.4537 2.7000 0.0000 35104.7313 -53132.7976 307.5658 -88237.5289 -52948.1698 309.7683 -11996.9657 173.7919 455903.7473 14.1084 12.6443 SMD 358000 -9.74056 -13.0923 4.8074 0 0 -209.09 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 358000 -12068.3 -152.204 -424.626 -152.204 -12055.8 113.91 -421.518 122.884 -12899.7 GPRESSURE: 358000 372.524 35.1536 -258.995 15.7725 342.544 55.6736 -358.466 -46.8132 -969.073 PRESSAVG: 358000 676.946 -98.555 97.0343 -98.555 415.934 40.7863 102.603 54.2462 -1191.1 GPRESSAVG: 358000 678.087 -108.73 97.6745 -97.8796 412.837 45.3033 108.778 62.6355 -1187.82 TIMING: 358000 CPU: 8307.46, 0.0233577/step Wall: 8307.46, 0.0233577/step, 36.6066 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 358000 6494.3824 12223.4821 5143.5882 238.6327 -113876.0294 1293.6318 1.9267 0.0000 35328.4522 -53151.9334 309.5259 -88480.3856 -52967.7426 309.2083 -12341.2773 -84.6683 455629.6133 -32.7406 -32.2995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 358000 WRITING COORDINATES TO DCD FILE AT STEP 358000 WRITING COORDINATES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART VELOCITIES SMD 358100 -9.68117 -12.9484 4.85953 0 0 -212.781 PRESSURE: 358100 -12101.5 -86.7665 -228.137 -86.7665 -11652.4 -69.1931 -231.023 -61.9313 -13196.5 GPRESSURE: 358100 529.738 -33.8877 25.3182 -87.4256 655.823 57.6135 -128.831 40.2318 -1203.36 PRESSAVG: 358100 707.522 -121.765 88.2226 -121.765 488.324 -15.9825 89.5286 -7.7334 -1218.34 GPRESSAVG: 358100 707.752 -123.215 93.0701 -123.854 490.422 -21.4508 78.1405 -13.3924 -1220.77 ENERGY: 358100 6269.8276 12304.6272 5044.7375 250.3333 -113738.5129 1257.7602 1.9732 0.0000 35341.7351 -53267.5187 309.6423 -88609.2539 -53083.0934 309.4291 -12316.7623 -5.9320 455131.7736 -7.4996 -7.5308 SMD 358200 -10.1696 -12.6359 4.87089 0 0 -213.64 PRESSURE: 358200 -11687.8 373.549 -91.0804 373.549 -11908.5 -275.862 -87.8214 -264.44 -13268.9 GPRESSURE: 358200 756.287 157.683 105.994 186.86 364.565 -213.138 -17.6942 -206.404 -1316.17 PRESSAVG: 358200 623.628 -84.7798 -29.7261 -84.7798 518.488 -35.8173 -31.3886 -26.83 -1129.37 GPRESSAVG: 358200 621.886 -94.9616 -31.6262 -93.3723 516.9 -34.2998 -22.9278 -27.2401 -1133.49 ENERGY: 358200 6268.7941 12200.0788 5092.5323 257.7539 -113655.1087 1293.5703 1.6182 0.0000 35242.1784 -53298.5826 308.7700 -88540.7611 -53106.5644 308.4340 -12288.4031 -65.1071 455299.9908 4.2478 1.7641 SMD 358300 -10.4814 -12.4624 4.85687 0 0 -212.736 PRESSURE: 358300 -11617.2 -134.558 -13.027 -134.558 -11602.8 -131.124 -6.62472 -108.628 -13897.8 GPRESSURE: 358300 589.979 -83.311 110.236 -22.3246 277.734 -111.33 60.3379 -161.086 -1851.77 PRESSAVG: 358300 699.496 -52.4283 52.2662 -52.4283 576.85 -65.0061 57.473 -49.1133 -1188 GPRESSAVG: 358300 686.747 -47.8971 54.1812 -45.0614 571.919 -69.4896 48.9309 -54.9239 -1178.37 ENERGY: 358300 6358.5970 12273.1977 5065.4007 243.8936 -113625.7267 1175.3124 3.1435 0.0000 35210.4083 -53295.7736 308.4917 -88506.1819 -53117.3011 309.0974 -12372.6025 -328.0174 455801.1967 29.4484 26.7661 SMD 358400 -10.4857 -12.274 4.96429 0 0 -220.269 PRESSURE: 358400 -11071.7 138.464 -87.412 138.464 -11010.9 -96.7179 -79.8946 -75.1173 -13454.8 GPRESSURE: 358400 1001.5 -20.6785 -117.034 41.7653 1061.44 -205.192 16.8036 -75.5929 -1276.34 PRESSAVG: 358400 623.745 -83.8868 97.7422 -83.8868 678.564 -73.2833 104.387 -51.2957 -1284.39 GPRESSAVG: 358400 636.503 -71.8082 92.7359 -86.9161 686.618 -66.6298 111.422 -52.7831 -1278.43 ENERGY: 358400 6277.9710 12295.5019 5114.9818 254.8269 -113731.8834 1262.2356 2.5184 0.0000 35202.8143 -53321.0335 308.4252 -88523.8478 -53135.1719 308.4334 -11845.7812 262.1990 455921.5156 5.9734 14.8982 SMD 358500 -10.2336 -12.1264 5.31941 0 0 -245.012 PRESSURE: 358500 -11586.8 318.533 267.765 318.533 -11868 148.337 280.308 169.322 -13722.5 GPRESSURE: 358500 617.126 138.566 139.962 56.4469 237.156 150.367 276.447 180.333 -1316.52 PRESSAVG: 358500 700.312 -87.955 99.0748 -87.955 605.78 -95.9061 109.694 -71.6161 -1361.37 GPRESSAVG: 358500 698.124 -99.5171 104.962 -80.8151 602.989 -94.6319 106.266 -65.2809 -1356.08 ENERGY: 358500 6391.6029 12139.0518 5134.7436 253.5100 -113802.3307 1337.3448 1.7908 0.0000 35238.5725 -53305.7142 308.7385 -88544.2868 -53130.6867 308.3708 -12392.4180 -154.0804 454609.1634 -18.4256 -18.3235 SMD 358600 -10.165 -11.6969 4.93571 0 0 -218.422 PRESSURE: 358600 -11633.2 565.42 117.089 565.42 -11639.1 -164.838 131.76 -140.763 -13639.2 GPRESSURE: 358600 442.214 305.344 14.8765 304.393 691.138 155.914 85.4488 -2.04583 -1322.52 PRESSAVG: 358600 610.704 53.1297 113.424 53.1297 650.318 -17.4871 125.501 5.65672 -1224.53 GPRESSAVG: 358600 616.847 52.4893 101.763 62.4109 648.045 -13.3853 123.023 11.5584 -1236.73 ENERGY: 358600 6369.0490 12161.3851 5075.9106 255.2912 -113730.6756 1392.1448 3.8841 0.0000 35159.5466 -53313.4642 308.0461 -88473.0108 -53128.0814 309.4428 -12303.8125 -63.0552 454718.6021 12.1653 9.3882 SMD 358700 -10.4389 -12.0426 4.84699 0 0 -212.327 PRESSURE: 358700 -11687.7 -284.026 6.09305 -284.026 -11578.5 -20.0123 14.4659 3.65023 -13635.6 GPRESSURE: 358700 849.485 -385.477 33.952 -184.52 771.725 34.1878 21.3374 210.677 -1080.9 PRESSAVG: 358700 630.075 -59.4061 -84.0249 -59.4061 527.523 -78.29 -68.7129 -53.0369 -1165.99 GPRESSAVG: 358700 628.339 -54.1453 -72.84 -70.005 531.349 -82.0258 -64.7192 -54.2629 -1160.15 ENERGY: 358700 6333.4827 12292.5261 5131.1477 237.3961 -114028.8917 1549.4236 3.4042 0.0000 35180.0016 -53301.5097 308.2253 -88481.5113 -53120.7366 308.7606 -12300.5865 180.1020 453293.1341 -2.7976 -0.1553 SMD 358800 -10.3724 -12.5256 4.72608 0 0 -203.996 PRESSURE: 358800 -11488.8 45.7738 227.546 45.7738 -11214.1 -166.444 237.014 -149.702 -13144.5 GPRESSURE: 358800 892.624 24.7593 176.275 -1.14727 1064.53 -29.8494 153.549 91.5057 -885.035 PRESSAVG: 358800 631.956 -9.95393 -23.9527 -9.95393 668.355 -46.8143 -16.6689 -29.1884 -1248.88 GPRESSAVG: 358800 629.481 -16.2567 -34.2493 -8.53287 661.873 -50.8031 -12.9096 -27.3356 -1254.48 ENERGY: 358800 6346.9797 12213.5808 5092.6634 247.5439 -113549.5159 1291.9741 2.2435 0.0000 35083.5333 -53270.9972 307.3801 -88354.5305 -53085.7000 307.9463 -11949.1365 357.3724 454033.4733 17.1426 12.2909 SMD 358900 -10.1975 -12.9064 4.57343 0 0 -193.459 PRESSURE: 358900 -11890.9 -137.931 -414.292 -137.931 -11798.6 59.9459 -402.856 77.3551 -13540.9 GPRESSURE: 358900 455.327 -132.836 -264.095 -269.199 686.764 107.473 -106.84 -183.262 -1367.73 PRESSAVG: 358900 558.706 -163.967 -20.0413 -163.967 636.36 34.3238 -7.12747 56.1381 -1148.12 GPRESSAVG: 358900 563.669 -164.527 -10.0712 -158.568 637.921 36.1022 -16.0563 45.6249 -1153.3 ENERGY: 358900 6333.1893 12257.4176 5043.5122 239.4887 -113771.5113 1299.4387 1.9599 0.0000 35244.6576 -53351.8474 308.7918 -88596.5050 -53168.6138 308.8108 -12410.1585 -75.2144 454826.2443 15.6503 16.0982 SMD 359000 -10.348 -12.8016 4.7539 0 0 -206.068 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 359000 -11412.9 -42.7809 -242.969 -42.7809 -11623.5 -1.15468 -231.525 14.5192 -13497 GPRESSURE: 359000 786.252 6.66696 -36.3066 40.3494 595.185 14.0626 171.131 -14.3755 -1332.08 PRESSAVG: 359000 633.456 -68.283 -86.396 -68.283 526.479 -22.7202 -74.1318 -5.68327 -1177.04 GPRESSAVG: 359000 633.199 -74.0033 -81.9035 -70.3193 532.96 -26.9029 -68.8072 2.08508 -1177.1 TIMING: 359000 CPU: 8330.82, 0.0233561/step Wall: 8330.82, 0.0233561/step, 36.5978 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 359000 6396.5533 12246.2262 5048.1071 244.0047 -113707.5581 1315.2730 1.9263 0.0000 35068.3400 -53387.1275 307.2470 -88455.4676 -53203.6139 308.5863 -12177.7899 16.4536 453984.0503 -5.7008 -3.6483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 359000 WRITING COORDINATES TO DCD FILE AT STEP 359000 WRITING COORDINATES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART VELOCITIES SMD 359100 -10.7483 -12.5394 4.85106 0 0 -212.888 PRESSURE: 359100 -11455.4 152.861 -170.735 152.861 -11454.3 124.208 -160.118 142.997 -13614.5 GPRESSURE: 359100 852.103 -12.6567 16.6763 20.0336 628.313 -48.0041 14.475 99.4895 -1294.99 PRESSAVG: 359100 634.689 -91.0887 -65.3087 -91.0887 685.004 -53.6965 -56.7269 -38.8653 -1242.33 GPRESSAVG: 359100 635.253 -85.0346 -75.2999 -99.3896 681.335 -42.3681 -50.7285 -42.9551 -1233.43 ENERGY: 359100 6407.2028 12281.4104 5051.2873 253.3018 -113533.8698 1140.7467 1.5572 0.0000 35095.5886 -53302.7751 307.4857 -88398.3637 -53122.4240 308.7032 -12174.7023 61.8076 454291.4969 25.7861 27.7178 SMD 359200 -10.9142 -11.8772 4.69305 0 0 -201.979 PRESSURE: 359200 -11948.6 44.6984 190.764 44.6984 -11829.8 -3.72972 200.893 18.4132 -13856.1 GPRESSURE: 359200 483.15 116.41 198.278 208.601 545.345 59.9349 372.768 -149.918 -1311.16 PRESSAVG: 359200 510.242 -12.5615 -71.687 -12.5615 693.073 -54.9152 -62.2487 -32.7265 -1160.21 GPRESSAVG: 359200 508.889 -5.01137 -65.7901 -6.77641 689.985 -72.6956 -67.4762 -29.1937 -1154.72 ENERGY: 359200 6426.7095 12213.8708 5100.3876 264.4876 -113546.1577 1244.9561 2.6201 0.0000 35112.2737 -53180.8523 307.6319 -88293.1260 -52994.9974 308.5554 -12544.8146 -94.2210 454662.7716 14.3701 14.7183 SMD 359300 -10.9867 -11.9721 4.69078 0 0 -201.891 PRESSURE: 359300 -11319.4 -179.579 186.907 -179.579 -12098.6 -120.017 186.661 -107.211 -13171.8 GPRESSURE: 359300 777.22 101.151 167.148 -29.1966 412.384 94.8683 164.753 -3.15706 -1021.27 PRESSAVG: 359300 648.836 -85.4667 -0.00668665 -85.4667 596.799 -46.1492 1.50459 -28.8765 -1075.26 GPRESSAVG: 359300 638.614 -83.8889 -9.04909 -82.8515 607.659 -33.5267 6.84425 -32.1706 -1081.22 ENERGY: 359300 6429.9203 12214.2151 5063.2699 236.2060 -113704.2768 1346.4662 1.3383 0.0000 35359.1182 -53053.7427 309.7946 -88412.8609 -52873.4313 309.5582 -12196.6110 56.1122 454418.2962 56.7929 55.0188 SMD 359400 -10.8443 -12.4292 4.98736 0 0 -222.566 PRESSURE: 359400 -11561.3 20.8562 -34.4068 20.8562 -11354 -530.559 -36.9169 -522.673 -13324.4 GPRESSURE: 359400 824.728 119.512 10.0053 163.865 990.568 -255.33 37.4988 -161.704 -1117.31 PRESSAVG: 359400 565.354 -108.111 87.8469 -108.111 644.637 -113.73 89.294 -103.158 -1121.61 GPRESSAVG: 359400 572.967 -116.788 93.6101 -118.916 637.179 -107.128 77.6993 -109.914 -1126.06 ENERGY: 359400 6315.0262 12228.1178 5088.4089 238.9230 -113683.3019 1340.0500 0.8635 0.0000 35447.8970 -53024.0154 310.5724 -88471.9124 -52841.1042 310.3036 -12079.8764 232.6634 455326.7068 29.4593 28.0272 SMD 359500 -10.7959 -12.7592 4.74454 0 0 -205.765 PRESSURE: 359500 -11789.9 54.0391 -189.953 54.0391 -11509.4 80.6423 -196.369 96.7848 -13038.3 GPRESSURE: 359500 822.962 140.723 -70.468 217.688 716.881 225.904 -187.495 185.298 -865.246 PRESSAVG: 359500 583.814 43.6822 38.4428 43.6822 608.156 -108.977 33.5417 -96.8039 -1154.57 GPRESSAVG: 359500 587.841 40.0356 38.1686 46.9384 607.661 -123.219 41.7576 -84.3899 -1157.42 ENERGY: 359500 6434.0476 12347.1137 5167.6654 243.4812 -113712.5720 1257.9602 0.8190 0.0000 35292.4538 -52969.0311 309.2105 -88261.4849 -52787.7792 309.9558 -12112.5274 224.8656 454992.6118 12.4664 12.6947 SMD 359600 -10.7349 -12.7212 4.93886 0 0 -219.336 PRESSURE: 359600 -11462.5 -20.9174 11.674 -20.9174 -11557 47.2375 4.75664 54.2653 -12395.6 GPRESSURE: 359600 924.56 -135.926 5.66408 133.821 576.902 -107.391 19.5904 245.321 -602.353 PRESSAVG: 359600 483.897 -109.773 68.1046 -109.773 595.283 29.2546 59.4399 40.7417 -1013.97 GPRESSAVG: 359600 489.109 -106.19 65.9307 -105.111 590.489 33.1164 59.5672 40.1343 -1011.48 ENERGY: 359600 6347.1951 12347.7159 5053.9341 265.3030 -113648.4805 1310.9323 0.6850 0.0000 35327.5473 -52995.1677 309.5180 -88322.7150 -52807.4623 310.1040 -11805.0111 299.7030 454581.5992 21.7383 22.7064 SMD 359700 -10.6442 -12.8919 5.15579 0 0 -234.477 PRESSURE: 359700 -12057 -393.703 123.168 -393.703 -11494.9 -322.929 114.85 -310.069 -12881.7 GPRESSURE: 359700 482.422 -372.675 198.552 -327.862 853.549 -60.5204 266.048 -129.046 -980.128 PRESSAVG: 359700 473.873 -105.339 157.868 -105.339 567.254 -136.764 148.453 -125.604 -1108.97 GPRESSAVG: 359700 468.37 -106.655 160.206 -111.618 577.215 -133.528 142.427 -127.051 -1106.97 ENERGY: 359700 6312.7778 12165.8558 5124.3251 243.0606 -113520.4523 1254.9694 0.9359 0.0000 35366.7453 -53051.7824 309.8614 -88418.5277 -52864.9354 310.1537 -12144.5156 118.6141 454603.8190 -22.6150 -20.4608 SMD 359800 -10.7798 -12.6649 4.96829 0 0 -221.519 PRESSURE: 359800 -11087.6 146.872 183.278 146.872 -11159.4 -529.738 176.572 -510.958 -12662.6 GPRESSURE: 359800 1144.19 142.919 165.456 98.8449 1221.98 -460.959 237.055 -339.65 -428.585 PRESSAVG: 359800 607.521 -40.6524 37.7672 -40.6524 589.295 -125.163 33.0687 -109.606 -1181.5 GPRESSAVG: 359800 613.494 -34.3512 34.6189 -30.7745 583.16 -127.753 47.8912 -103.268 -1178.71 ENERGY: 359800 6321.2435 12462.0936 5065.8356 242.7519 -113763.2904 1485.1778 2.3998 0.0000 35204.3721 -52979.4162 308.4388 -88183.7883 -52794.9259 310.3358 -11636.5295 645.8621 454750.6637 5.1049 5.9823 SMD 359900 -10.6325 -12.7565 4.96822 0 0 -221.584 PRESSURE: 359900 -12754.3 425.455 175.452 425.455 -12970 -471.903 172.614 -447.728 -14142.1 GPRESSURE: 359900 -2.07821 291.958 -0.242031 491.73 -421.084 -474.273 133.292 -287.902 -1564.72 PRESSAVG: 359900 659.578 4.61101 62.8478 4.61101 468.402 -163.956 56.9554 -143.41 -1137.59 GPRESSAVG: 359900 652.017 -3.32908 64.564 3.3661 471.504 -153.532 53.6124 -158.571 -1140.02 ENERGY: 359900 6371.1007 12378.8431 5112.0120 256.4826 -113485.7890 1003.1425 3.2290 0.0000 35401.3533 -52959.6258 310.1646 -88360.9791 -52777.0227 310.2493 -13288.8162 -662.6291 455210.7506 -3.2036 -5.5011 SMDTITLE: TS CURRENT_POSITION FORCE SMD 360000 -10.5932 -12.9387 4.9216 0 0 -218.414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 360000 -11389.5 -171.967 173.176 -171.967 -12219.8 -282.355 165.517 -269.771 -13438.3 GPRESSURE: 360000 965.04 8.15457 51.4265 -144.638 389.05 -77.6152 85.9721 -258.769 -1010.6 PRESSAVG: 360000 764.705 73.3927 -40.222 73.3927 451.327 -9.16109 -45.1357 6.8481 -1207.67 GPRESSAVG: 360000 761.189 80.0844 -45.214 67.627 447.341 -6.22754 -56.478 8.46073 -1200.66 TIMING: 360000 CPU: 8354.14, 0.02332/step Wall: 8354.14, 0.02332/step, 36.5347 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 6295.3158 12392.7930 5103.4107 269.3667 -113537.1417 1174.3734 2.1526 0.0000 35415.6647 -52884.0648 310.2900 -88299.7295 -52698.3257 310.7040 -12349.2049 114.4965 454041.7001 2.7881 2.6221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES SMD 360100 -10.8309 -12.995 5.11229 0 0 -231.732 PRESSURE: 360100 -11436.6 430.366 174.612 430.366 -11883.8 -47.1196 158.81 -32.5024 -13198.7 GPRESSURE: 360100 553.007 336.338 248.609 121.654 549.506 -59.7417 148.665 -162.506 -1006.23 PRESSAVG: 360100 724.166 128.337 62.3828 128.337 390.981 -42.6764 49.5748 -29.0048 -1148.27 GPRESSAVG: 360100 717.439 118.488 68.5393 135.798 394.716 -50.2532 45.1438 -32.2562 -1156.62 ENERGY: 360100 6343.5208 12395.6383 5112.4368 254.0465 -113456.2103 1155.9676 2.4880 0.0000 35258.4123 -52933.7000 308.9123 -88192.1123 -52747.8262 309.6757 -12173.0386 32.0940 454349.3060 -11.0412 -14.8213 SMD 360200 -11.067 -12.9682 5.18923 0 0 -237.148 PRESSURE: 360200 -11256.6 186.52 -74.9487 186.52 -11606.8 35.277 -82.3896 41.1147 -13038.8 GPRESSURE: 360200 902.17 18.4256 -72.665 181.916 574.803 -104.896 -187.637 15.234 -793.624 PRESSAVG: 360200 723.246 99.5121 -68.6972 99.5121 453.403 -121.916 -77.5841 -115.648 -1257.36 GPRESSAVG: 360200 730.58 105.288 -71.8246 94.479 462.238 -124.222 -81.2521 -104.198 -1256.03 ENERGY: 360200 6360.7597 12369.2581 5127.1189 251.0781 -113766.9124 1442.1712 1.1667 0.0000 35298.5123 -52916.8474 309.2636 -88215.3597 -52737.4181 309.7918 -11967.3720 227.7830 454477.6064 -26.9053 -21.0708 LDB: ============= START OF LOAD BALANCING ============== 8403.17 LDB: ============== END OF LOAD BALANCING =============== 8403.17 SMD 360300 -11.1346 -12.6868 5.05651 0 0 -227.996 PRESSURE: 360300 -11330.9 -53.8347 238.487 -53.8347 -11833.5 -334.825 227.816 -318.781 -12751.1 GPRESSURE: 360300 541.081 -68.634 69.0083 62.4277 420.951 26.4193 228.137 -78.0191 -938.486 PRESSAVG: 360300 670.165 61.2225 -2.69704 61.2225 606.796 -37.1008 -10.9964 -26.0431 -1164.51 GPRESSAVG: 360300 664.598 65.5835 -5.2035 57.8719 599.09 -33.6207 1.96428 -31.9791 -1164.1 ENERGY: 360300 6381.0399 12303.3366 5128.9867 239.1319 -113526.0302 1266.0031 1.8618 0.0000 35141.4421 -53064.2281 307.8875 -88205.6702 -52878.2092 308.9672 -11971.8480 7.8485 455823.5930 37.4843 33.1960 LDB: ============= START OF LOAD BALANCING ============== 8405.48 LDB: TIME 8405.48 LOAD: AVG 1.53932 MAX 1.57625 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25718 LDB: TIME 8405.48 LOAD: AVG 1.53932 MAX 1.57625 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25718 LDB: ============== END OF LOAD BALANCING =============== 8405.48 SMD 360400 -10.908 -12.8848 5.27326 0 0 -243.125 PRESSURE: 360400 -11478.1 173.283 200.83 173.283 -11883.7 -188.562 199.361 -175.574 -12848.1 GPRESSURE: 360400 719.002 259.377 155.977 19.7983 690.04 61.8846 98.4479 223.411 -1010.46 PRESSAVG: 360400 740.803 -8.4377 79.659 -8.4377 463.476 -61.2804 74.6203 -44.5286 -1225.12 GPRESSAVG: 360400 744.32 -7.02477 79.129 -7.16009 470.932 -64.909 74.5451 -32.3304 -1220.47 ENERGY: 360400 6339.7226 12240.5955 5115.6435 263.9112 -114066.8319 1606.4812 2.2446 0.0000 35283.6576 -53214.5757 309.1335 -88498.2333 -53031.0405 308.9608 -12069.9698 132.8601 454996.8692 -6.9457 -1.7406 SMD 360500 -10.5753 -12.5811 5.29672 0 0 -244.825 PRESSURE: 360500 -11174.1 163.739 -16.8064 163.739 -12340.5 -448.054 -29.5975 -422.921 -13519.7 GPRESSURE: 360500 908.096 -11.318 -56.4925 -114.822 291.606 -121.443 -165.272 -207.609 -1451.11 PRESSAVG: 360500 753.113 23.4463 -36.8225 23.4463 445.949 -133.475 -43.4415 -117.369 -1097.12 GPRESSAVG: 360500 754.84 16.0259 -42.1879 28.3735 433.146 -137.049 -47.9446 -119.02 -1092.3 ENERGY: 360500 6457.3027 12233.0357 5034.2059 255.7827 -113803.6443 1478.7516 2.6797 0.0000 35184.4248 -53157.4613 308.2640 -88341.8861 -52974.7935 309.4821 -12344.7424 -83.8033 456290.5592 33.9802 31.8955 SMD 360600 -10.4201 -11.8092 5.14846 0 0 -234.593 PRESSURE: 360600 -11411.6 153.82 -68.2004 153.82 -12387.4 -199.906 -75.8564 -187.289 -13319.6 GPRESSURE: 360600 620.753 -26.4089 -48.6116 46.9925 110.168 5.64267 53.9355 -24.9724 -1270.6 PRESSAVG: 360600 770.657 54.5728 24.1424 54.5728 389.306 -127.293 12.6252 -108.994 -1131.26 GPRESSAVG: 360600 768.959 54.8469 32.2156 54.2964 391.222 -126.353 19.5997 -112.512 -1134.91 ENERGY: 360600 6393.7389 12411.7165 5078.9501 245.9750 -113589.2812 1238.4597 2.3293 0.0000 35118.8235 -53099.2881 307.6893 -88218.1117 -52914.8148 309.3590 -12372.8794 -179.8921 455761.3372 9.5690 8.4235 SMD 360700 -10.7372 -11.5625 5.46105 0 0 -256.381 PRESSURE: 360700 -11885.7 -100.557 -247.686 -100.557 -12056.4 -331.302 -261.234 -312.974 -13861.7 GPRESSURE: 360700 390.576 -248.914 -217.881 -15.1457 168.562 -230.54 -229.784 -107.125 -1450.4 PRESSAVG: 360700 756.511 54.6776 -109.676 54.6776 452.66 -106.758 -118.564 -90.3268 -1109.42 GPRESSAVG: 360700 761.958 49.0912 -113.148 55.4997 449.567 -108.953 -124.748 -91.3941 -1114.1 ENERGY: 360700 6399.7343 12284.8708 5074.9008 230.9365 -113806.1765 1201.7606 2.4271 0.0000 35509.4358 -53102.1107 311.1116 -88611.5465 -52917.8925 309.8363 -12601.2730 -297.0881 455039.3340 33.2487 32.4753 SMD 360800 -10.4047 -12.4635 5.44088 0 0 -255.049 PRESSURE: 360800 -11419.2 339.383 -332.646 339.383 -11327.7 265.115 -347.267 291.492 -13330.8 GPRESSURE: 360800 724.215 195.461 -337.722 82.6307 733.251 245.948 -332.758 62.5914 -1158.67 PRESSAVG: 360800 686.948 -68.2579 -117.388 -68.2579 434.34 -100.278 -131.036 -79.5984 -1176.01 GPRESSAVG: 360800 687.833 -55.6218 -97.8808 -61.6133 433.579 -97.3761 -137.516 -84.9853 -1169.53 ENERGY: 360800 6421.3120 12478.2337 5084.0966 250.6355 -113554.8399 1099.9736 2.3800 0.0000 35108.5060 -53109.7025 307.5989 -88218.2085 -52931.4715 309.3027 -12025.8964 99.5991 455643.7770 -18.2407 -16.0378 SMD 360900 -9.9429 -13.0135 4.95175 0 0 -221.135 PRESSURE: 360900 -11587.8 -4.71187 124.768 -4.71187 -11849.1 -511.756 107.439 -490.344 -12767.6 GPRESSURE: 360900 891.137 5.83106 49.2402 -61.1998 600.388 -379.747 -0.601257 -398.553 -672.039 PRESSAVG: 360900 717.224 19.4757 92.6698 19.4757 323.66 -161.214 76.3418 -137.529 -1109.24 GPRESSAVG: 360900 719.292 16.6978 75.6384 29.1664 332.675 -165.908 82.4426 -129.954 -1112.62 ENERGY: 360900 6300.2843 12268.3775 5151.0970 239.0147 -114002.2601 1533.5041 3.1446 0.0000 35285.5987 -53221.2390 309.1505 -88506.8377 -53034.5347 308.4566 -12068.1555 273.1618 455231.8301 -22.7841 -20.2172 SMD 361000 -10.2514 -13.0985 4.98526 0 0 -223.532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 361000 -12050.1 -133.902 44.2528 -133.902 -12649.8 -314.456 41.5013 -290.739 -13814.1 GPRESSURE: 361000 336.985 7.16238 168.673 8.20347 -45.5879 -222.397 -18.5715 -234.146 -1630.33 PRESSAVG: 361000 784.389 -12.2712 18.595 -12.2712 394.903 -89.5872 6.73909 -67.3558 -1226.53 GPRESSAVG: 361000 791.31 0.361914 16.1007 -33.9056 396.08 -84.128 13.5557 -72.1007 -1235.06 TIMING: 361000 CPU: 8377.29, 0.0231522/step Wall: 8377.29, 0.0231522/step, 36.2654 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 361000 6391.1451 12370.7755 5083.5457 249.2962 -113468.3603 1117.1064 1.7414 0.0000 35073.3347 -53181.4154 307.2907 -88254.7501 -52992.9332 309.4601 -12837.9782 -446.3117 456319.4570 -15.7453 -15.8916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 361000 WRITING COORDINATES TO DCD FILE AT STEP 361000 WRITING COORDINATES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART VELOCITIES SMD 361100 -10.3369 -12.8661 4.97566 0 0 -222.934 PRESSURE: 361100 -11971.8 187.384 139.593 187.384 -12212.6 -185.428 135.262 -168.456 -13387.3 GPRESSURE: 361100 578.854 95.6762 149.659 172.619 556.294 -219.161 140.358 -249.546 -1288.18 PRESSAVG: 361100 734.105 7.57494 32.7378 7.57494 417.006 -93.8772 29.2445 -73.4724 -1080.02 GPRESSAVG: 361100 721.947 -0.64936 29.6351 6.39874 416.046 -96.4822 24.7657 -75.2925 -1077.71 ENERGY: 361100 6366.6041 12367.7051 5047.9770 265.1330 -113886.1889 1379.7329 1.9559 0.0000 35271.1474 -53185.9334 309.0239 -88457.0808 -53002.0312 309.3157 -12523.8944 -51.0095 456342.1765 23.6958 20.0933 SMD 361200 -10.1682 -12.3018 5.0121 0 0 -225.536 PRESSURE: 361200 -11965.7 159.433 412.52 159.433 -12191.4 -100.66 419.976 -99.2391 -13722.4 GPRESSURE: 361200 646.149 87.9844 303.597 -115.273 334.286 58.9901 306.305 61.5551 -1393.03 PRESSAVG: 361200 746.978 69.3765 26.8535 69.3765 462.212 -113.391 27.7337 -104.598 -1148.81 GPRESSAVG: 361200 741.302 65.4681 26.4667 59.6108 457.114 -115.232 25.6673 -96.1488 -1144.64 ENERGY: 361200 6358.6267 12245.2228 5116.4990 250.0807 -113861.0592 1395.6430 1.5112 0.0000 35256.7057 -53236.7701 308.8973 -88493.4758 -53046.0191 309.6028 -12626.4960 -137.5301 455908.7984 20.1257 17.9239 SMD 361300 -10.5244 -12.5627 5.34872 0 0 -248.994 PRESSURE: 361300 -11770.7 20.6777 210.164 20.6777 -11421.9 -272.514 208.038 -273.022 -13497.8 GPRESSURE: 361300 970.123 122.18 -21.2724 29.8295 534.459 -69.0287 46.1541 -165.066 -1123.8 PRESSAVG: 361300 704.538 -32.8412 38.5694 -32.8412 442.923 -31.8617 40.873 -30.4512 -1190.12 GPRESSAVG: 361300 710.717 -46.8809 41.8942 -15.2499 438.276 -33.3997 35.2466 -43.7407 -1201.11 ENERGY: 361300 6470.7096 12246.5224 5124.6840 246.9414 -113824.9733 1386.9413 1.6166 0.0000 35042.2933 -53305.2648 307.0188 -88347.5580 -53125.5828 308.3975 -12230.1201 126.9273 455203.7064 -14.2183 -17.3708 SMD 361400 -10.7637 -12.2728 5.0224 0 0 -226.391 PRESSURE: 361400 -11706 -427.867 431.238 -427.867 -11461.8 157.798 422.854 155.907 -13297.6 GPRESSURE: 361400 538.168 -264.216 209.135 -260.131 402.923 212.231 268.642 234.065 -1216.2 PRESSAVG: 361400 721.262 -94.6242 39.7312 -94.6242 512.667 -108.949 33.9554 -110.642 -1178.59 GPRESSAVG: 361400 718.333 -78.1683 36.0639 -87.3289 505.536 -101.106 32.5888 -108.622 -1170.78 ENERGY: 361400 6430.7969 12267.0417 5065.4300 245.3190 -113670.2344 1123.1734 2.5741 0.0000 35162.1404 -53373.7589 308.0688 -88535.8993 -53189.6346 307.8126 -12155.1200 -91.7018 455545.3243 18.4466 17.6946 SMD 361500 -10.8818 -12.308 5.18118 0 0 -237.492 PRESSURE: 361500 -11192 -141.184 263.415 -141.184 -11421.2 -239.038 258.777 -250.202 -13124.9 GPRESSURE: 361500 1003.9 -139.913 200.499 -88.9363 536.154 58.7383 -0.753212 -132.733 -986.593 PRESSAVG: 361500 705.607 -155.102 109.74 -155.102 429.257 -24.5287 104.118 -29.6825 -1195.46 GPRESSAVG: 361500 700.683 -163.977 115.39 -164.403 449.931 -35.3978 103.333 -26.3959 -1196.25 ENERGY: 361500 6277.0768 12258.3159 5080.4015 255.4321 -113756.6820 1343.2151 3.0215 0.0000 35225.1607 -53314.0584 308.6210 -88539.2191 -53130.0902 308.4217 -11912.6891 184.4870 455264.2536 -20.1973 -15.2105 SMD 361600 -10.499 -12.6439 4.91744 0 0 -219.237 PRESSURE: 361600 -12058.1 119.537 28.591 119.537 -11505.3 -460.646 22.4238 -460.894 -13519.1 GPRESSURE: 361600 402.947 -76.9356 -69.6602 -71.1333 465.536 -160.165 52.5036 -206.002 -1459.77 PRESSAVG: 361600 670.417 -159.703 25.7644 -159.703 570.919 -29.2498 17.1402 -35.2496 -1183.64 GPRESSAVG: 361600 687.156 -155.991 34.0196 -167.086 571.651 -24.7504 32.3494 -37.6271 -1189.2 ENERGY: 361600 6414.3001 12248.5082 5083.9830 256.1106 -114027.4070 1385.1533 0.9543 0.0000 35243.4915 -53394.9061 308.7816 -88638.3976 -53209.3056 309.1096 -12360.8255 -197.0959 454888.4023 19.2315 23.2024 SMD 361700 -10.1231 -12.5355 4.7642 0 0 -208.66 PRESSURE: 361700 -11659 -166.582 -29.4328 -166.582 -12177.5 69.5781 -39.3389 74.0735 -13376.6 GPRESSURE: 361700 823.884 -129.758 -129.966 -146.122 269.775 70.0289 -125.824 -28.3398 -1030.12 PRESSAVG: 361700 751.393 -125.477 -58.4461 -125.477 516.059 -128.562 -68.6901 -127.198 -1149.23 GPRESSAVG: 361700 749.934 -122.555 -60.6817 -121.019 511.992 -139.594 -87.3382 -125.283 -1144.22 ENERGY: 361700 6413.4582 12254.8836 5090.7861 253.7707 -113586.3306 1157.1606 1.0024 0.0000 34940.2945 -53474.9746 306.1251 -88415.2691 -53285.6263 308.8584 -12404.3783 21.1810 454795.4834 39.4085 39.2367 SMD 361800 -10.2892 -12.5596 4.39799 0 0 -183.285 PRESSURE: 361800 -11314 -137.015 -156.799 -137.015 -12163.2 -258.616 -162.677 -252.423 -13249.2 GPRESSURE: 361800 981.024 -134.166 73.7822 -95.3625 571.093 -79.8307 -92.9671 -336.587 -1060.13 PRESSAVG: 361800 710.582 -57.7506 -23.43 -57.7506 515.067 -143.679 -31.692 -137.471 -1295.84 GPRESSAVG: 361800 703.228 -51.4421 -36.6178 -48.8822 520.741 -131.179 -23.3934 -141.209 -1295.9 ENERGY: 361800 6315.0380 12217.1406 5087.3407 241.4060 -113898.5495 1413.9889 1.3948 0.0000 35177.5841 -53444.6564 308.2041 -88622.2406 -53251.9915 307.4281 -12242.1254 163.9948 455220.7853 -23.3966 -23.9760 SMD 361900 -10.2726 -12.8409 4.52771 0 0 -192.367 PRESSURE: 361900 -12045.6 -224.877 -84.5211 -224.877 -12332 -281.434 -82.9351 -265.322 -13798.8 GPRESSURE: 361900 492.421 -2.56635 -38.1864 -313.168 295.173 -242.932 114.397 -58.0978 -1737.96 PRESSAVG: 361900 647.754 -76.5117 -56.1545 -76.5117 547.145 -95.4409 -58.4656 -84.4743 -1178.39 GPRESSAVG: 361900 649.017 -86.3966 -48.4903 -84.0165 535.296 -98.391 -52.1178 -78.4805 -1179.68 ENERGY: 361900 6361.4891 12335.3306 5118.2160 251.3098 -114107.8538 1480.2809 2.4728 0.0000 35193.9509 -53364.8037 308.3475 -88558.7546 -53180.3853 308.8268 -12725.4622 -316.7893 455324.2066 5.5037 1.5444 SMD 362000 -10.5592 -13.1982 4.96675 0 0 -222.941 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 362000 -11725.2 -265.69 -175.4 -265.69 -11535.3 -252.108 -170.351 -233.334 -13583.2 GPRESSURE: 362000 921.778 -242.568 -289.417 -4.17395 710.707 -15.6211 -203.905 -47.2164 -1239.75 PRESSAVG: 362000 664.046 -12.7625 -129.499 -12.7625 583.457 -67.1157 -125.065 -51.9965 -1244.26 GPRESSAVG: 362000 662.952 -23.8968 -134.233 -7.85059 576.57 -66.947 -127.591 -46.529 -1238.89 TIMING: 362000 CPU: 8400.52, 0.0232351/step Wall: 8400.52, 0.0232351/step, 36.3887 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 362000 6314.2412 12237.2263 5056.9661 239.4733 -113900.8227 1300.3883 3.7927 0.0000 35455.6204 -53293.1144 310.6401 -88748.7348 -53109.9530 309.9734 -12281.2359 130.9113 455357.8720 1.0825 0.2118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 362000 WRITING COORDINATES TO DCD FILE AT STEP 362000 WRITING COORDINATES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART VELOCITIES SMD 362100 -10.1779 -13.6818 5.14606 0 0 -235.468 PRESSURE: 362100 -11402.2 0.884656 -299.998 0.884656 -12012 -422.255 -295.149 -412.627 -13271.4 GPRESSURE: 362100 669.505 51.042 -237.313 178.058 96.8576 -256.707 -54.568 -288.996 -1231.61 PRESSAVG: 362100 653.748 19.7059 -82.715 19.7059 519.366 -32.9389 -80.1324 -22.4044 -1130.09 GPRESSAVG: 362100 647.158 33.9702 -83.8135 16.9811 519.892 -40.5329 -84.5594 -29.1554 -1130.47 ENERGY: 362100 6371.1971 12370.2026 5120.2316 243.5198 -113490.2726 1143.8082 2.6430 0.0000 35064.8788 -53173.7915 307.2167 -88238.6702 -52991.1238 309.0479 -12228.5385 -155.0829 456044.5503 14.3429 12.1946 SMD 362200 -10.8214 -13.3802 5.04314 0 0 -228.387 PRESSURE: 362200 -11522.2 -227.345 -102.733 -227.345 -11551.3 -540.267 -111.571 -521.407 -13477.1 GPRESSURE: 362200 531.844 -61.7624 -174.664 -38.015 573.105 -253.262 77.77 -294.515 -1223.43 PRESSAVG: 362200 632.28 -25.3395 -136.607 -25.3395 496.399 -116.246 -139.211 -100.48 -1149.43 GPRESSAVG: 362200 641.193 -22.5663 -131.233 -24.4356 493.882 -99.3708 -138.075 -110.279 -1152.16 ENERGY: 362200 6416.8196 12411.5367 5050.8469 235.7161 -113900.9938 1280.2303 2.2027 0.0000 35419.5305 -53084.1109 310.3239 -88503.6414 -52898.9576 309.6794 -12183.5012 -39.4952 454393.5245 -6.9180 -5.6943 SMD 362300 -10.314 -13.4869 5.05207 0 0 -229.077 PRESSURE: 362300 -12005.6 26.9638 -47.6599 26.9638 -12270.9 -26.9168 -55.2892 -14.4319 -13490 GPRESSURE: 362300 62.8572 -187.082 -31.3756 -7.19422 -12.1765 -52.0308 -131.564 -104.148 -1525.28 PRESSAVG: 362300 635.332 -113.461 -59.645 -113.461 521.872 -103.597 -66.4107 -89.0201 -999.201 GPRESSAVG: 362300 641.065 -120.832 -56.1663 -119.621 533.165 -116.88 -60.1212 -86.1251 -1003.05 ENERGY: 362300 6415.7917 12363.5551 5114.8711 243.4602 -113386.9290 1023.7913 1.7162 0.0000 35027.4708 -53196.2727 306.8889 -88223.7435 -53014.3853 309.1330 -12588.8344 -491.5346 455065.4280 52.6679 57.0612 SMD 362400 -10.3027 -13.122 4.94089 0 0 -221.422 PRESSURE: 362400 -11908.3 -156.713 -167.993 -156.713 -11208.2 -242.902 -175.068 -236.184 -13263.2 GPRESSURE: 362400 548.587 -205.551 -293.315 -140.898 966.877 -149.756 -104.049 -180.878 -1181.26 PRESSAVG: 362400 596.078 -122.331 -79.1785 -122.331 406.401 -37.1184 -86.8276 -27.7833 -1078.45 GPRESSAVG: 362400 592.741 -130.595 -82.6278 -121.114 404.405 -39.6639 -94.7265 -33.9523 -1072.22 ENERGY: 362400 6332.5781 12300.4032 5084.1456 250.9691 -113736.3494 1282.9492 0.4319 0.0000 35430.8531 -53054.0191 310.4231 -88484.8722 -52870.8322 309.5485 -12126.5403 111.4024 454320.0752 -25.3231 -25.0245 SMD 362500 -10.5186 -12.5691 4.71518 0 0 -205.809 PRESSURE: 362500 -11193.1 -79.6869 -334.565 -79.6869 -11417.6 -450.212 -339.09 -448.511 -12786 GPRESSURE: 362500 1334.05 -17.7756 -221.518 -232.128 1105.53 -196.37 -139.332 -162.018 -524.729 PRESSAVG: 362500 638.08 -53.6514 -132.386 -53.6514 548.177 -94.1228 -137.481 -89.7904 -1160.02 GPRESSAVG: 362500 637.153 -39.7046 -133.263 -53.3508 543.246 -79.4548 -128.431 -85.2925 -1164.07 ENERGY: 362500 6382.0917 12357.9780 5138.7369 254.1818 -113686.8736 1351.5587 0.5555 0.0000 35323.5230 -52878.2480 309.4827 -88201.7710 -52689.5171 309.6923 -11798.9362 638.2837 454420.7759 8.7452 5.4437 SMD 362600 -10.1625 -12.3052 4.8175 0 0 -212.988 PRESSURE: 362600 -12033.5 -156.404 474.855 -156.404 -12156.9 -168.562 463.831 -166.145 -13515.1 GPRESSURE: 362600 109.604 -20.656 246.077 -90.7256 202.639 -52.6522 389.503 -90.6309 -1223.41 PRESSAVG: 362600 710.135 -195.754 -53.8623 -195.754 385.65 -227.409 -57.2045 -226.65 -1129.19 GPRESSAVG: 362600 705.124 -190.865 -50.0932 -195.41 391.448 -241.432 -58.0654 -215.342 -1130.72 ENERGY: 362600 6468.4160 12273.2907 5140.5956 241.9652 -113594.8978 1400.9045 2.7320 0.0000 35222.2743 -52844.7196 308.5957 -88066.9938 -52662.6246 309.6511 -12568.4835 -303.7206 455427.5946 -11.1352 -11.3831 SMD 362700 -10.0139 -12.555 4.68568 0 0 -203.899 PRESSURE: 362700 -11327.6 -60.8817 10.3275 -60.8817 -11978 -252.667 3.63342 -243.188 -13694.7 GPRESSURE: 362700 666.275 -77.1182 28.1802 -55.8159 254.814 -182.482 102.615 -267.651 -1557.61 PRESSAVG: 362700 682.687 -125.629 39.7252 -125.629 484.197 -137.207 29.6039 -134.758 -1026.66 GPRESSAVG: 362700 679.288 -131.251 35.871 -123.507 478.556 -131.737 33.7337 -146.635 -1022.56 ENERGY: 362700 6352.8736 12299.6505 5107.6224 266.9421 -113036.3520 846.6613 1.8805 0.0000 35264.7145 -52896.0072 308.9675 -88160.7216 -52714.1146 310.0528 -12333.4171 -212.1718 456913.7673 46.7428 45.0956 SMD 362800 -10.0269 -13.2859 5.32458 0 0 -248.358 PRESSURE: 362800 -11233.7 -110.104 -456.763 -110.104 -12169.6 -362.744 -469.796 -352.437 -13208.1 GPRESSURE: 362800 921.694 -134.506 -100.159 -163.905 85.8704 -171.243 -109.738 -69.8669 -1109.98 PRESSAVG: 362800 538.634 -50.0979 -82.8541 -50.0979 406.782 -225.946 -95.0068 -215.198 -1039.03 GPRESSAVG: 362800 544.051 -50.2138 -80.9629 -53.4191 410.322 -217.875 -103.547 -211.311 -1039.84 ENERGY: 362800 6460.9553 12359.3310 5128.8099 254.0823 -113655.2088 1370.3732 1.2479 0.0000 35205.6899 -52874.7192 308.4504 -88080.4091 -52692.7496 310.5319 -12203.7907 -34.1376 455159.0147 -31.2049 -28.4897 SMD 362900 -10.2784 -13.0756 5.19462 0 0 -239.398 PRESSURE: 362900 -11436.5 -207.208 -275.636 -207.208 -11690.3 -610.834 -287.18 -602.581 -13419.5 GPRESSURE: 362900 566.488 -173.211 -21.1912 -267.451 576.517 -271.885 -100.555 -263.779 -1384.78 PRESSAVG: 362900 589.549 -148.58 -97.9185 -148.58 418.187 -146.065 -112.885 -135.551 -1019.95 GPRESSAVG: 362900 584.063 -150.313 -97.8975 -134.807 419.533 -151.437 -110.401 -133.917 -1022.34 ENERGY: 362900 6465.2307 12384.4953 5081.8219 226.6080 -113469.6306 1124.7620 1.3136 0.0000 35310.5574 -52874.8418 309.3691 -88185.3992 -52697.6591 310.7191 -12182.1238 -80.5906 456488.9041 -4.0727 -6.2468 SMD 363000 -10.2796 -12.4283 4.53145 0 0 -193.391 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 363000 -11072.3 -73.2652 -116.019 -73.2652 -11838.1 -373.594 -119.316 -367.122 -12807.3 GPRESSURE: 363000 1038.76 -64.5998 -100.787 26.4405 586.62 -70.6426 162.766 -109.849 -610.346 PRESSAVG: 363000 621.187 -86.8098 -22.0718 -86.8098 498.535 -116.06 -28.7136 -109.919 -1176.18 GPRESSAVG: 363000 621.624 -67.6955 -19.8232 -96.7415 499.322 -116.054 -25.7065 -114.337 -1173.87 TIMING: 363000 CPU: 8423.74, 0.0232164/step Wall: 8423.74, 0.0232164/step, 36.353 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 363000 6468.9744 12215.5597 5123.0781 251.7799 -113729.9132 1423.2935 1.2119 0.0000 35353.0573 -52892.9585 309.7415 -88246.0157 -52702.4021 310.1980 -11905.9001 338.3431 454420.5507 -18.8189 -17.6430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 363000 WRITING COORDINATES TO DCD FILE AT STEP 363000 WRITING COORDINATES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART VELOCITIES SMD 363100 -10.464 -12.599 4.4109 0 0 -185.085 PRESSURE: 363100 -11922.9 255.333 71.1028 255.333 -12100.6 -162.855 63.5689 -158.987 -13830.9 GPRESSURE: 363100 165.034 127.407 120.187 88.669 38.0571 -112.571 186.961 -6.3591 -1517.08 PRESSAVG: 363100 688.617 -29.2913 -125.538 -29.2913 398.72 -61.2428 -128.525 -56.7226 -1160.95 GPRESSAVG: 363100 686.857 -45.2167 -130.183 -25.2526 390.074 -71.7767 -128.315 -57.5533 -1158.89 ENERGY: 363100 6384.2191 12357.7087 5134.8834 268.8287 -113478.4966 1068.3038 1.6896 0.0000 35386.9666 -52875.8966 310.0386 -88262.8632 -52680.5977 310.2319 -12618.1068 -437.9973 455467.8184 -24.5362 -27.3205 SMD 363200 -10.3855 -13.1241 4.82901 0 0 -214.204 PRESSURE: 363200 -11521.9 -182.093 -156.373 -182.093 -11725.2 -53.3197 -157.593 -51.7574 -13284.3 GPRESSURE: 363200 624.477 -42.2439 -168.236 -16.8654 641.294 -43.346 -70.7496 128.417 -1222.21 PRESSAVG: 363200 670.068 -79.7362 -5.93841 -79.7362 533.824 -70.4167 -9.11191 -65.726 -1156.58 GPRESSAVG: 363200 668.61 -71.6732 -6.06541 -78.1327 538.331 -61.4464 -16.7031 -71.2564 -1156.93 ENERGY: 363200 6389.1113 12311.2540 5185.5902 249.8941 -113521.7270 1220.0454 1.7562 0.0000 35348.1192 -52815.9566 309.6982 -88164.0758 -52628.2779 309.7132 -12177.1306 14.5195 455304.0633 15.7694 16.6698 SMD 363300 -10.0167 -13.4069 5.27627 0 0 -245.349 PRESSURE: 363300 -11218.2 -183.366 -40.9441 -183.366 -11054 -167.324 -50.6197 -161.956 -13015 GPRESSURE: 363300 827.506 -87.2728 -32.2699 -184.074 985.223 -275.735 53.5068 -217.475 -686.932 PRESSAVG: 363300 593.145 77.197 -189.844 77.197 602.282 -116.817 -194.704 -116.424 -1155.78 GPRESSAVG: 363300 592.753 71.0635 -182.053 65.863 600.341 -120.045 -197.036 -108.729 -1150.43 ENERGY: 363300 6376.0955 12296.3330 5127.9966 242.9624 -113602.9242 1278.6126 2.7277 0.0000 35475.7303 -52802.4660 310.8163 -88278.1963 -52606.5511 309.9081 -11762.4125 375.2655 455594.0455 13.2146 14.2217 SMD 363400 -10.4859 -12.7449 5.08651 0 0 -232.234 PRESSURE: 363400 -11418.3 55.5212 -100.83 55.5212 -11129.6 171.88 -99.299 178.197 -12989.7 GPRESSURE: 363400 925.846 123.624 -147.102 -43.9196 1003.39 -52.1092 -180.409 -8.41391 -957.021 PRESSAVG: 363400 590.501 -108.338 -52.3884 -108.338 496.015 -92.7948 -56.5057 -85.463 -1159.58 GPRESSAVG: 363400 592.713 -103.704 -55.1333 -106.534 499.502 -84.8452 -61.3065 -84.0097 -1165.59 ENERGY: 363400 6400.9952 12279.5964 5052.7761 270.3921 -113339.8478 1138.5933 2.0721 0.0000 35398.2513 -52797.1712 310.1375 -88195.4225 -52607.7623 310.3811 -11845.8668 324.0714 455378.2757 -24.3533 -24.4580 SMD 363500 -10.3791 -12.2828 4.95708 0 0 -223.311 PRESSURE: 363500 -11423.9 -182.294 -298.718 -182.294 -12357.6 -292.303 -294.167 -278.806 -13402.1 GPRESSURE: 363500 550.125 -314.85 -285.866 -239.253 173.51 -167.892 -362.566 -151.403 -1396.02 PRESSAVG: 363500 677.576 -30.4606 -72.8689 -30.4606 617.414 -32.6313 -71.1938 -21.7249 -1289.93 GPRESSAVG: 363500 683.037 -32.8966 -77.2576 -34.4346 616.971 -44.9648 -62.4081 -22.2998 -1294.8 ENERGY: 363500 6429.4602 12303.9232 5159.4312 268.4297 -113472.1971 996.7611 1.5898 0.0000 35470.9358 -52841.6661 310.7743 -88312.6019 -52657.2357 310.1398 -12394.4965 -224.1287 455824.3522 1.6874 1.7357 SMD 363600 -10.6759 -12.242 5.21167 0 0 -241.069 PRESSURE: 363600 -11355.8 119.285 52.3458 119.285 -11464.8 -461.316 61.1442 -448.077 -13091.9 GPRESSURE: 363600 628.448 33.4988 113.163 -39.2951 920.207 -175.246 48.7515 -167.959 -940.728 PRESSAVG: 363600 661.854 4.68798 -26.6262 4.68798 659.61 -31.8579 -17.4218 -19.0325 -1241.21 GPRESSAVG: 363600 659.296 -1.97419 -25.3605 5.67893 658.497 -28.9824 -12.6824 -18.2258 -1238.73 ENERGY: 363600 6334.0116 12363.4600 5054.8603 251.9908 -113416.3424 1183.9560 1.8414 0.0000 35423.7451 -52802.4773 310.3608 -88226.2224 -52612.3252 311.0940 -11970.8552 202.6423 455347.1208 26.7526 26.3551 SMD 363700 -10.8253 -12.2913 4.43359 0 0 -187.079 PRESSURE: 363700 -11510 -43.2987 -339.777 -43.2987 -11395.9 141.079 -329.559 151.098 -13409.1 GPRESSURE: 363700 718.958 7.00675 -159.997 50.3951 751.281 54.6856 -103.415 176.899 -1179.68 PRESSAVG: 363700 551.592 -134.59 -10.2883 -134.59 610.697 -82.9568 0.290078 -70.5187 -1181.43 GPRESSAVG: 363700 555.91 -130.355 -0.662238 -132.055 609.508 -76.2564 4.47011 -75.8228 -1186.2 ENERGY: 363700 6376.2939 12220.8622 5119.4701 274.9391 -113422.9229 1255.7146 2.0278 0.0000 35327.7001 -52845.9152 309.5193 -88173.6153 -52660.9578 310.2281 -12105.0096 96.8522 455435.5560 -6.3811 -6.9288 SMD 363800 -10.7576 -12.3848 4.80349 0 0 -212.848 PRESSURE: 363800 -11738.3 27.453 -320.693 27.453 -12359.6 107.192 -318.98 114.127 -13600.6 GPRESSURE: 363800 623.738 16.7119 -146.988 7.90438 111.92 100.2 -195.348 -129.813 -1241.32 PRESSAVG: 363800 666.177 -65.8121 -29.8655 -65.8121 508.934 12.041 -22.8181 20.9271 -1206.7 GPRESSAVG: 363800 666.314 -66.7035 -25.4002 -61.2605 505.157 6.9664 -28.8326 17.0144 -1202.53 ENERGY: 363800 6392.9072 12305.1524 5110.6592 242.8252 -113270.4529 1176.1014 1.3485 0.0000 35221.0337 -52820.4252 308.5848 -88041.4589 -52632.7151 310.3131 -12566.1495 -168.5523 456382.8066 -10.5314 -10.3519 SMD 363900 -10.6042 -12.7134 4.8433 0 0 -215.684 PRESSURE: 363900 -11477.8 -57.8395 223.837 -57.8395 -11585.4 -332.879 218.163 -335.834 -13616.9 GPRESSURE: 363900 608.597 -133.61 174.559 -80.8419 416.537 -177.714 205.678 -435.928 -1380.2 PRESSAVG: 363900 694.672 -42.6298 -30.3698 -42.6298 529.081 -183.781 -33.3716 -182.921 -1190.77 GPRESSAVG: 363900 686.08 -44.6668 -42.736 -40.4013 531.81 -183.661 -39.0446 -178.295 -1195.25 ENERGY: 363900 6424.3238 12285.8207 5095.5865 248.3725 -113251.3699 1081.0974 1.7153 0.0000 35231.9949 -52882.4588 308.6808 -88114.4537 -52696.6634 309.9174 -12226.6941 -118.3557 455604.3211 10.9949 7.5480 SMD 364000 -10.3012 -12.935 4.95237 0 0 -223.331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 364000 -11705.7 -44.101 -254.173 -44.101 -10692.9 -2.83411 -250.601 -10.403 -12919.2 GPRESSURE: 364000 644.749 -82.7684 -143.275 -2.18961 827.854 49.7721 12.6572 -25.933 -805.802 PRESSAVG: 364000 649.841 -80.9886 47.0376 -80.9886 653.001 -95.32 45.7675 -99.364 -1320.59 GPRESSAVG: 364000 647.953 -86.1678 39.5685 -84.3752 653.004 -99.3165 53.644 -89.3198 -1315.86 TIMING: 364000 CPU: 8447.02, 0.0232849/step Wall: 8447.02, 0.0232849/step, 36.4538 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 364000 6464.3374 12300.1738 5098.9182 252.6516 -113713.3205 1295.5001 1.5990 0.0000 35469.6487 -52830.4917 310.7630 -88300.1404 -52649.0039 310.5711 -11772.6256 222.2670 455280.7970 -5.9174 -4.9684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 364000 WRITING COORDINATES TO DCD FILE AT STEP 364000 WRITING COORDINATES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART VELOCITIES SMD 364100 -9.9782 -12.4208 4.59971 0 0 -198.898 PRESSURE: 364100 -10942.3 -375.878 -47.3389 -375.878 -11335.6 -365.115 -43.7403 -377.994 -13501.5 GPRESSURE: 364100 1302.27 -132.747 132.593 -222.397 671.862 -355.063 225.518 -408.713 -1219.46 PRESSAVG: 364100 633.052 -145.074 -61.639 -145.074 676.16 -89.8794 -58.8252 -99.569 -1330.64 GPRESSAVG: 364100 638.577 -142.114 -59.713 -143.957 676.996 -86.8848 -49.7334 -116.976 -1322.6 ENERGY: 364100 6459.4013 12200.7506 5074.7973 257.6389 -113651.6552 1249.6767 2.2368 0.0000 35476.6853 -52930.4684 310.8247 -88407.1536 -52745.2088 311.4667 -11926.4502 251.5549 454905.5534 -7.1442 -2.3416 SMD 364200 -9.88003 -12.2693 4.95192 0 0 -223.439 PRESSURE: 364200 -11628.7 -349.577 -154.616 -349.577 -11708.8 -341.254 -147.398 -346.817 -13789.7 GPRESSURE: 364200 533.009 -242.19 65.5918 -142.588 393.988 -224.958 49.2376 -100.84 -1526.75 PRESSAVG: 364200 695.326 -71.5445 57.7606 -71.5445 719.988 -114.246 62.1118 -122.895 -1319.21 GPRESSAVG: 364200 690.514 -71.6318 65.1337 -68.1257 726.227 -118.86 53.5496 -116.016 -1318.95 ENERGY: 364200 6414.0681 12313.2864 5060.8223 253.7798 -113531.3419 1069.1370 2.0387 0.0000 35479.5452 -52938.6646 310.8497 -88418.2098 -52750.7511 310.8383 -12375.7148 -199.9170 456575.8340 32.0339 32.5955 LDB: ============= START OF LOAD BALANCING ============== 8496.11 LDB: ============== END OF LOAD BALANCING =============== 8496.11 SMD 364300 -10.1745 -11.6647 4.6966 0 0 -205.769 PRESSURE: 364300 -11836.5 -94.3068 -65.7713 -94.3068 -11533.6 -374.935 -60.2859 -376.209 -13715.2 GPRESSURE: 364300 823.598 22.2804 65.3735 -15.0484 630.731 -299.053 84.3965 -323.352 -1124.08 PRESSAVG: 364300 620.243 -94.6599 -3.66552 -94.6599 688.88 43.3726 2.85627 41.5494 -1340.9 GPRESSAVG: 364300 629.249 -85.1556 -6.0564 -97.6287 689.916 39.7058 4.14129 43.0631 -1347.09 ENERGY: 364300 6510.1830 12303.9473 5052.7536 256.1018 -113546.9523 1324.5421 0.5489 0.0000 35215.0231 -52883.8525 308.5321 -88098.8756 -52702.6978 309.9658 -12361.7696 110.0819 454910.2187 -10.5920 -9.3092 LDB: ============= START OF LOAD BALANCING ============== 8498.46 LDB: TIME 8498.46 LOAD: AVG 1.53658 MAX 1.5808 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.257 LDB: TIME 8498.46 LOAD: AVG 1.53658 MAX 1.5808 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.257 LDB: ============== END OF LOAD BALANCING =============== 8498.46 SMD 364400 -10.6361 -12.0411 4.34699 0 0 -181.548 PRESSURE: 364400 -11755.4 -409.587 44.0929 -409.587 -11649.7 -48.0571 52.6836 -43.7622 -13858.2 GPRESSURE: 364400 672.421 -338.312 51.2079 -343.673 1014.55 136.035 187.55 47.5464 -1248.21 PRESSAVG: 364400 763.014 -125.374 -34.7277 -125.374 690.309 -115.283 -28.5789 -114.134 -1357.2 GPRESSAVG: 364400 754.048 -124.946 -33.068 -128.819 687.492 -104.754 -36.9753 -120.562 -1358.74 ENERGY: 364400 6427.7886 12117.6092 5058.5587 259.0612 -113384.6824 1204.8779 0.6538 0.0000 35417.4283 -52898.7047 310.3055 -88316.1330 -52712.7675 310.4427 -12421.1227 146.2521 454650.4630 32.0412 27.5986 SMD 364500 -10.6772 -12.8799 4.47927 0 0 -190.808 PRESSURE: 364500 -11493.4 -436.969 -174.732 -436.969 -12056.3 -83.121 -168.837 -92.1019 -14307.9 GPRESSURE: 364500 601.532 -264.982 -99.7474 -262.537 552.771 71.8571 -83.251 20.6179 -1719.48 PRESSAVG: 364500 618.085 -188.36 3.44277 -188.36 598.057 -60.6108 8.56345 -60.6115 -1229.75 GPRESSAVG: 364500 615.198 -192.068 -3.04486 -187.02 588.921 -60.7689 11.619 -60.6887 -1232.4 ENERGY: 364500 6345.1166 12285.1746 5026.9369 258.8140 -113574.6690 1266.8742 1.4066 0.0000 35502.4836 -52887.8625 311.0507 -88390.3461 -52695.2984 310.9385 -12619.1819 -188.3929 454284.8046 -4.5345 -9.4257 SMD 364600 -10.678 -13.1831 4.50033 0 0 -192.341 PRESSURE: 364600 -11282.3 -423.063 -56.8326 -423.063 -11604.5 -45.2888 -54.494 -57.6304 -13807.4 GPRESSURE: 364600 949.473 -228.214 -84.0858 -351.467 636.692 -27.6928 108.559 99.1044 -1401.44 PRESSAVG: 364600 695.159 -204.246 7.04001 -204.246 757.174 59.4198 11.9047 48.1474 -1354.01 GPRESSAVG: 364600 697.621 -202.437 12.4378 -193.875 755.016 66.3099 10.3075 59.5063 -1355.04 ENERGY: 364600 6367.1856 12351.3947 5132.6129 250.6349 -113261.4646 992.9095 1.8655 0.0000 35236.9365 -52927.9250 308.7241 -88164.8615 -52739.1284 310.3923 -12231.3933 61.5753 454209.8022 32.7750 32.5335 SMD 364700 -10.4735 -13.2581 4.44251 0 0 -188.393 PRESSURE: 364700 -11432.2 -97.6875 271.294 -97.6875 -11353.2 106.974 269.737 95.6765 -13461.8 GPRESSURE: 364700 590.169 -35.9464 109.223 80.0031 678.108 195.41 60.1309 4.09587 -1452.33 PRESSAVG: 364700 588.666 -110.434 -26.3187 -110.434 628.092 103.095 -26.7209 91.475 -1261.83 GPRESSAVG: 364700 590.095 -105.963 -22.5479 -119.744 636.116 88.9326 -34.0495 94.6139 -1269.65 ENERGY: 364700 6379.0118 12283.5817 5100.0661 246.0861 -113380.7477 1077.3323 1.3799 0.0000 35431.4563 -52861.8335 310.4284 -88293.2898 -52675.2820 310.5960 -12082.4289 -61.3498 454302.3829 -15.0248 -14.4801 SMD 364800 -10.3693 -13.4749 4.64074 0 0 -202.235 PRESSURE: 364800 -12063.5 -256.496 156.008 -256.496 -12007.6 100.079 151.138 96.7606 -13690.7 GPRESSURE: 364800 220.512 -294.083 92.1058 -133.962 164.037 84.6544 -9.61052 174.833 -1652.73 PRESSAVG: 364800 543.865 47.6672 105.676 47.6672 602.754 -24.9953 103.138 -33.0452 -1258.8 GPRESSAVG: 364800 549.483 34.9741 104.958 51.9724 602.797 -14.7491 108.568 -42.6812 -1252.23 ENERGY: 364800 6428.9182 12293.1060 5137.2766 252.1600 -113328.9540 990.0430 1.1242 0.0000 35392.0907 -52834.2352 310.0835 -88226.3259 -52642.1133 310.2386 -12587.2770 -422.7272 454914.3260 -37.3952 -33.3153 SMD 364900 -10.8134 -13.3734 4.53286 0 0 -194.809 PRESSURE: 364900 -11541.5 -194.481 -137.771 -194.481 -11127 137.155 -140.894 130.107 -12764.8 GPRESSURE: 364900 792.609 -89.5104 35.4175 -147.953 1059.93 1.20062 23.8884 10.3015 -578.5 PRESSAVG: 364900 491.134 -17.2155 -0.182494 -17.2155 762.702 92.0512 -4.49496 85.4729 -1197.26 GPRESSAVG: 364900 495.178 -9.23912 -2.28419 -19.2285 762.408 87.5553 -2.38582 87.6951 -1202.69 ENERGY: 364900 6319.6864 12212.3296 5085.0391 259.3662 -113592.1713 1362.6111 1.4720 0.0000 35473.9072 -52877.7596 310.8003 -88351.6668 -52688.7391 309.9572 -11811.0892 424.6805 453532.8087 18.8578 18.2989 SMD 365000 -10.9073 -13.2722 4.43776 0 0 -188.271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 365000 -12244.6 -112.617 -239.42 -112.617 -12037.2 97.5256 -233.067 94.1479 -13993.5 GPRESSURE: 365000 16.0108 -172.648 -45.8077 -47.6381 293.752 98.6606 -103.22 -50.7617 -1775.14 PRESSAVG: 365000 466.541 -11.3012 17.6138 -11.3012 656.022 -10.5369 20.6093 -14.5695 -1177.37 GPRESSAVG: 365000 463.241 -14.3326 9.33728 -21.6712 651.576 -5.95378 17.5451 -11.05 -1173.86 TIMING: 365000 CPU: 8470.29, 0.0232642/step Wall: 8470.29, 0.0232642/step, 36.4149 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 365000 6532.8462 12122.5753 5072.4226 243.3530 -113378.3552 1181.8540 1.3685 0.0000 35374.3077 -52849.6279 309.9277 -88223.9356 -52657.4843 309.8718 -12758.4458 -488.4593 455342.6329 -18.2676 -19.6816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING COORDINATES TO DCD FILE AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES SMD 365100 -10.0768 -12.9667 4.20407 0 0 -172.105 PRESSURE: 365100 -12113.3 247.781 196.807 247.781 -11027.1 -139.858 201.694 -143.76 -13408.4 GPRESSURE: 365100 164.441 142.022 150.335 18.7416 904.042 -31.0792 -49.1213 38.1721 -1166.5 PRESSAVG: 365100 512.234 -88.1373 -100.911 -88.1373 712.37 -51.4913 -95.8993 -55.024 -1220.37 GPRESSAVG: 365100 511.281 -93.9702 -89.1696 -77.7814 713.756 -57.9509 -82.1461 -51.2069 -1219.28 ENERGY: 365100 6413.2730 12298.6745 5098.7431 257.8664 -113189.0585 1108.0491 1.0866 0.0000 35156.7861 -52854.5796 308.0219 -88011.3657 -52664.0210 309.7209 -12182.9657 -32.6717 455181.8023 1.4106 1.9187 SMD 365200 -9.88995 -12.7432 4.19468 0 0 -171.522 PRESSURE: 365200 -11522.2 -65.6342 341.351 -65.6342 -11059.8 -26.903 343.382 -38.0914 -13245.9 GPRESSURE: 365200 687.278 -62.0686 309.181 -65.1526 1072.61 150.268 423.765 109.461 -1144.56 PRESSAVG: 365200 586.788 -156.692 102.168 -156.692 548.454 6.07315 104.361 -2.86978 -1150.89 GPRESSAVG: 365200 599.867 -154.517 91.035 -155.27 551.086 16.3123 94.7791 -3.6635 -1161.52 ENERGY: 365200 6390.1607 12279.5402 5061.4399 238.0384 -113468.8763 1389.7458 1.8577 0.0000 35190.5484 -52917.5452 308.3177 -88108.0936 -52734.6859 309.4029 -11942.6592 205.1075 454081.2842 -5.2149 -3.5237 SMD 365300 -10.4498 -12.4071 4.39858 0 0 -185.758 PRESSURE: 365300 -12034.5 -70.4223 219.004 -70.4223 -11894.4 -12.4897 226.762 -13.4665 -13482.2 GPRESSURE: 365300 475.009 -39.9547 386.863 -67.6985 303.907 115.227 246.691 -15.0145 -1523.69 PRESSAVG: 365300 551.279 -132.543 96.0083 -132.543 598.147 120.643 98.9589 114.8 -1171.73 GPRESSAVG: 365300 539.928 -126.273 109.471 -131.782 596.467 116.206 98.9304 121.901 -1168.13 ENERGY: 365300 6569.7765 12194.8950 5040.8866 250.7842 -113251.9110 1085.2424 1.0210 0.0000 35175.4105 -52933.8946 308.1851 -88109.3052 -52750.8309 309.9023 -12470.3841 -248.2578 455386.3992 -7.4337 -10.5767 SMD 365400 -11.095 -12.2158 4.45905 0 0 -190.029 PRESSURE: 365400 -12011.7 31.6868 497.188 31.6868 -11033.2 -25.4447 498.948 -24.8738 -13062.1 GPRESSURE: 365400 996.083 11.7014 396.987 5.58203 1053.17 50.0088 548.551 156.69 -897.661 PRESSAVG: 365400 574.658 -171.53 200.907 -171.53 580.087 122.624 208.466 122.822 -1216.84 GPRESSAVG: 365400 573.062 -180.281 194.981 -166.214 586.224 112.548 204.22 112.737 -1217.35 ENERGY: 365400 6536.9964 12289.3271 5058.8167 272.0194 -113536.1672 1338.9867 0.6422 0.0000 35046.7725 -52992.6062 307.0580 -88039.3787 -52812.2891 309.2736 -12035.6573 383.8656 453977.4802 -20.7000 -19.3562 SMD 365500 -11.4506 -11.9924 4.62002 0 0 -201.282 PRESSURE: 365500 -11557.8 -524.614 400.446 -524.614 -11494.3 155.388 408.357 143.211 -12851.7 GPRESSURE: 365500 924.319 -284.502 124.823 -324.604 589.198 95.6326 343.784 -17.5336 -937.341 PRESSAVG: 365500 525.442 -152.232 133.859 -152.232 641.82 33.6213 139.481 26.8803 -1147.54 GPRESSAVG: 365500 519.111 -136.297 133.051 -159.048 638.157 38.9642 136.107 28.6522 -1138.03 ENERGY: 365500 6477.5586 12254.1300 5096.5974 229.1039 -113506.5906 1323.5125 1.5930 0.0000 35131.7122 -52992.3831 307.8022 -88124.0952 -52813.2099 309.6026 -11967.9438 192.0586 454949.8596 6.5753 6.4113 SMD 365600 -11.3496 -12.2233 4.70191 0 0 -207.041 PRESSURE: 365600 -11895.3 -223.093 -183.275 -223.093 -11342.2 96.7366 -174.314 76.9214 -13361.5 GPRESSURE: 365600 426.94 -37.5764 -77.1472 -102.615 672.853 -36.8303 -167.2 -38.2164 -1416.18 PRESSAVG: 365600 656.857 -196.092 24.9373 -196.092 659.159 53.8282 33.3884 39.348 -1283.22 GPRESSAVG: 365600 653.386 -187.756 24.2879 -204.258 656.473 52.8111 40.8736 55.9572 -1279.01 ENERGY: 365600 6317.7777 12233.3947 5027.8889 233.9130 -113566.2917 1358.6052 2.9870 0.0000 35282.3735 -53109.3516 309.1222 -88391.7251 -52919.4989 309.1411 -12199.6534 -105.4608 455166.7012 10.9307 10.2844 SMD 365700 -11.1483 -12.1088 4.72692 0 0 -208.849 PRESSURE: 365700 -11400.8 -328.311 -282.443 -328.311 -11966.7 -150.718 -283.373 -173.924 -13551.6 GPRESSURE: 365700 553.306 1.17755 -362.283 -76.4827 224.435 -49.323 -180.188 -157.8 -1358.11 PRESSAVG: 365700 727.607 -99.3683 47.9672 -99.3683 603.403 -74.6406 52.4577 -94.8634 -1224.59 GPRESSAVG: 365700 724.82 -113.194 53.8857 -92.4771 610.113 -66.7522 59.4869 -106.079 -1231.53 ENERGY: 365700 6417.2212 12213.6165 5057.4084 251.9639 -113145.4675 1051.8584 2.4645 0.0000 35099.3590 -53051.5757 307.5188 -88150.9346 -52870.1471 308.9536 -12306.3619 -193.4573 455809.1829 35.4718 34.4680 SMD 365800 -11.2096 -12.1284 4.54668 0 0 -196.395 PRESSURE: 365800 -11509.8 -434.138 231.409 -434.138 -11978.8 199.821 233.628 182.447 -13429.4 GPRESSURE: 365800 300.676 -151.977 90.0548 -54.05 218.708 66.2823 157.232 160.24 -1506.51 PRESSAVG: 365800 606.81 -152.691 166.336 -152.691 508.212 -87.0111 164.519 -107.902 -1072.6 GPRESSAVG: 365800 615.705 -156.164 167.757 -145.931 500.696 -93.1314 154.458 -109.428 -1067.44 ENERGY: 365800 6389.4543 12203.5612 5054.1830 267.4829 -113346.1236 1022.9647 1.3709 0.0000 35352.5559 -53054.5505 309.7371 -88407.1065 -52866.8161 309.5858 -12306.0108 -329.0417 456060.5193 14.1407 16.3199 SMD 365900 -11.38 -12.7421 4.64836 0 0 -203.529 PRESSURE: 365900 -11801.4 -95.2729 66.1522 -95.2729 -12041.8 -145.098 71.7358 -170.402 -13273.9 GPRESSURE: 365900 355.592 -63.8728 353.287 59.7649 439.062 -19.6369 179.522 -174.056 -1298.45 PRESSAVG: 365900 729.336 -94.5378 49.9074 -94.5378 506.357 -55.0011 54.5597 -73.0753 -1254.52 GPRESSAVG: 365900 731.954 -89.7112 45.2687 -103.695 509.688 -52.4337 53.9827 -64.0035 -1260.14 ENERGY: 365900 6365.9581 12302.7686 5060.8801 252.9588 -113278.3471 1104.5938 3.0484 0.0000 35034.1656 -53153.9737 306.9476 -88188.1394 -52968.9849 309.0622 -12372.3862 -167.9320 456092.7274 -6.2746 -6.1644 SMD 366000 -10.9921 -13.5528 4.98178 0 0 -226.764 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 366000 -12084.8 -326.492 -65.6436 -326.492 -12483 167.387 -65.5507 150.587 -13682.3 GPRESSURE: 366000 329.374 -214.934 33.6285 -187.65 17.5348 260.353 -37.8679 -4.39652 -1301.43 PRESSAVG: 366000 661.511 -167.589 160.749 -167.589 435.839 -103.591 161.956 -125.9 -1082.12 GPRESSAVG: 366000 662.077 -178.369 160.968 -168.425 445.783 -101.581 165.704 -139.392 -1086.92 TIMING: 366000 CPU: 8493.41, 0.0231242/step Wall: 8493.41, 0.0231242/step, 36.1894 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 366000 6369.0823 12113.0020 5049.9491 263.0383 -113117.4075 1012.3408 1.1031 0.0000 35206.5415 -53102.3505 308.4578 -88308.8920 -52913.5389 308.5350 -12750.0346 -318.1737 456469.1492 5.0759 6.9801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 366000 WRITING COORDINATES TO DCD FILE AT STEP 366000 WRITING COORDINATES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART VELOCITIES SMD 366100 -10.6042 -13.7261 5.31567 0 0 -250.032 PRESSURE: 366100 -11816.6 -297.054 -219.307 -297.054 -11845.8 -67.0485 -221.658 -77.6697 -13488.4 GPRESSURE: 366100 642.398 -110.4 -327.524 -208.72 314.117 -100.339 -117.971 -153.338 -1246.4 PRESSAVG: 366100 664.47 -177.682 -32.4994 -177.682 491.539 -32.1849 -33.8317 -47.6003 -1166.49 GPRESSAVG: 366100 658.846 -179.971 -35.8521 -167.076 483.858 -30.9442 -41.5439 -47.1273 -1160.16 ENERGY: 366100 6381.0740 12089.2806 5095.7661 261.1519 -113297.8501 1148.5938 1.6839 0.0000 35235.4972 -53084.8027 308.7115 -88320.2999 -52903.3652 308.7615 -12383.6037 -96.6296 456309.6164 -3.4948 -5.8188 SMD 366200 -10.599 -13.2091 4.70851 0 0 -207.917 PRESSURE: 366200 -11187.3 -106.129 -154.772 -106.129 -12102.8 55.9251 -153.482 38.9037 -12883.1 GPRESSURE: 366200 1010.73 -143.88 7.27838 -185.893 448.738 -97.6521 -22.4698 -18.7337 -679.744 PRESSAVG: 366200 626.051 -192.104 36.2485 -192.104 491.504 -111.894 33.3239 -123.681 -1141.22 GPRESSAVG: 366200 624.6 -172.945 39.8117 -204.093 485.046 -114.34 49.8584 -120.692 -1143.44 ENERGY: 366200 6464.3044 12210.1990 5067.6352 258.9153 -113384.4143 1267.2302 2.0005 0.0000 35091.3872 -53022.7424 307.4489 -88114.1296 -52846.5469 308.9694 -12057.7394 259.9090 455794.4864 -7.8866 -11.2655 SMD 366300 -10.9468 -13.3447 4.42855 0 0 -188.535 PRESSURE: 366300 -11701.7 -314.204 -160.618 -314.204 -11900.7 -210.063 -161.917 -234.669 -13336.6 GPRESSURE: 366300 526.935 -151.195 8.65154 -302.586 337.647 -154.242 139.182 -191.556 -1230.88 PRESSAVG: 366300 709.523 -175.993 24.4694 -175.993 429.036 -70.3871 21.6385 -88.3217 -1099.53 GPRESSAVG: 366300 709.776 -176.088 25.1021 -163.025 425.907 -66.4462 8.04719 -85.0029 -1096.65 ENERGY: 366300 6415.0786 12237.0264 5063.9376 237.8386 -113389.1567 1236.9161 2.2808 0.0000 35230.8403 -52965.2382 308.6707 -88196.0785 -52783.8299 309.8489 -12312.9960 -122.0999 456066.6992 13.0090 13.0117 SMD 366400 -10.6335 -13.413 4.68278 0 0 -206.268 PRESSURE: 366400 -11585.5 -222.5 25.3018 -222.5 -11642.4 -57.1674 25.9751 -81.5686 -12990.9 GPRESSURE: 366400 225.091 -114.892 116.081 -53.951 273.76 -153.698 73.1219 -142.908 -1173.53 PRESSAVG: 366400 696.081 -148.263 84.266 -148.263 476.761 -87.843 84.4081 -112.117 -1114.91 GPRESSAVG: 366400 697.656 -156.951 81.7643 -148.419 484.11 -90.4126 97.7533 -109.847 -1123.45 ENERGY: 366400 6456.7304 12134.5077 5094.2869 239.0060 -113104.0463 938.9165 4.4799 0.0000 35190.0632 -53046.0558 308.3134 -88236.1189 -52859.7341 309.5302 -12072.9289 -224.8937 455924.2790 19.3120 19.4378 SMD 366500 -10.5402 -12.9017 4.85695 0 0 -218.439 PRESSURE: 366500 -11295.8 -779.755 146.475 -779.755 -11469.3 -47.492 150.188 -67.4354 -12957.5 GPRESSURE: 366500 681.794 -371.153 274.609 -529.81 432.528 -158.944 133.754 -290.287 -888.485 PRESSAVG: 366500 671.405 -176.471 20.0141 -176.471 425.621 -21.0271 21.792 -44.2719 -1165.61 GPRESSAVG: 366500 674.725 -170.518 26.0269 -180.735 429.654 -24.9802 18.6023 -56.6107 -1161.43 ENERGY: 366500 6487.4076 12216.1252 5044.2598 237.0034 -113461.2244 1250.3434 3.0153 0.0000 35196.7088 -53026.3609 308.3717 -88223.0696 -52850.9361 308.9805 -11907.5424 75.2789 455210.9106 -22.8606 -19.0183 SMD 366600 -10.1675 -12.7179 4.69873 0 0 -207.515 PRESSURE: 366600 -11593 -192.58 -30.0789 -192.58 -11547.8 -205.34 -21.6284 -210.247 -12580.6 GPRESSURE: 366600 691.832 -206.841 -103.672 -116.217 590.251 -56.4774 -33.3782 -174.402 -574.225 PRESSAVG: 366600 707.674 -121.307 90.235 -121.307 346.457 -156.506 99.0967 -169.372 -1063.59 GPRESSAVG: 366600 714.213 -119.983 83.6111 -122.513 347.761 -149.55 98.917 -151.309 -1053.45 ENERGY: 366600 6363.0851 12110.3800 5080.8998 262.8919 -113144.6878 993.6632 1.0833 0.0000 35264.5598 -53068.1247 308.9661 -88332.6844 -52879.9154 309.3423 -11907.1223 235.9525 456039.8079 -3.1541 2.8398 SMD 366700 -10.6643 -12.3995 4.47054 0 0 -191.73 PRESSURE: 366700 -12136.3 -115.092 32.9097 -115.092 -11955.4 -163.81 42.9233 -163.025 -13699 GPRESSURE: 366700 335.708 -249.105 84.9325 -283.796 340.071 -126.251 85.8838 -47.4201 -1376.16 PRESSAVG: 366700 617.06 -65.3937 -9.57192 -65.3937 380.716 -45.3879 -0.724016 -47.5705 -1044.25 GPRESSAVG: 366700 617.591 -72.2258 -10.2077 -66.0464 373.292 -48.9818 1.19478 -56.1169 -1047.23 ENERGY: 366700 6462.1869 12328.5546 5021.4937 236.1640 -113493.2644 1210.8087 0.5840 0.0000 35316.9789 -52916.4937 309.4254 -88233.4725 -52730.3333 309.2628 -12596.9309 -233.4622 456078.1452 -15.4926 -18.7816 SMD 366800 -10.8079 -12.3626 4.42772 0 0 -188.824 PRESSURE: 366800 -11894.1 -217.512 117.695 -217.512 -11729.6 109.528 125.479 105.072 -13475 GPRESSURE: 366800 530.509 -350.887 94.4808 -149.687 561.075 122.09 -107.729 40.7562 -1271.34 PRESSAVG: 366800 644.574 -97.6674 110.429 -97.6674 533.927 -13.0719 117.09 -13.5093 -1131 GPRESSAVG: 366800 629.323 -104.244 109.914 -101.992 538.24 -16.8376 104.408 -14.4886 -1133.98 ENERGY: 366800 6419.7062 12360.9091 5043.6411 257.0219 -113599.1428 1230.0529 0.8439 0.0000 35364.8942 -52922.0736 309.8452 -88286.9678 -52738.9617 310.6090 -12366.2240 -59.9202 455969.5575 15.8334 11.1938 SMD 366900 -10.6732 -12.4538 4.53611 0 0 -196.425 PRESSURE: 366900 -12210.1 -102.773 -93.0586 -102.773 -12111.6 -67.8944 -89.3383 -75.8422 -13459.5 GPRESSURE: 366900 39.4709 -150.643 -201.436 -67.8752 282.473 -92.2139 -244.219 -10.1589 -1292.58 PRESSAVG: 366900 576.524 -106.502 69.3254 -106.502 583.113 -45.626 75.1583 -52.1757 -1146.52 GPRESSAVG: 366900 581.58 -97.224 71.6498 -97.0818 584.352 -33.2701 74.144 -56.5912 -1141.9 ENERGY: 366900 6524.2789 12258.2542 5078.2059 251.0146 -113450.2755 1086.9126 1.5785 0.0000 35249.3830 -53000.6476 308.8332 -88250.0307 -52813.1806 309.7852 -12593.7443 -323.5447 455739.2908 4.3723 8.0095 SMD 367000 -11.101 -12.7291 4.92841 0 0 -223.751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 367000 WRITING COORDINATES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 367000 -12061.9 -194.834 152.415 -194.834 -11661.5 39.8679 165.213 26.9559 -13702 GPRESSURE: 367000 207.591 -145.192 -107.105 -300.099 422.208 -74.2735 -80.9148 26.6742 -1444.98 PRESSAVG: 367000 709.727 -112.442 39.8977 -112.442 504.615 -39.1671 48.7569 -52.434 -1123.95 GPRESSAVG: 367000 712.096 -119.02 36.2171 -118.087 495.982 -55.899 55.8595 -46.8175 -1123.89 TIMING: 367000 CPU: 8516.67, 0.0232609/step Wall: 8516.67, 0.0232609/step, 36.3968 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 367000 6485.4022 12257.2970 5048.1140 241.0292 -113548.7580 1173.4079 2.6081 0.0000 35334.4601 -53006.4395 309.5786 -88340.8996 -52826.0704 309.4127 -12475.1238 -271.7256 455839.2205 30.1300 28.0638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 367000 SMD 367100 -10.9132 -12.9739 4.89579 0 0 -221.554 PRESSURE: 367100 -11611.5 -66.3213 91.6454 -66.3213 -11968.5 -29.483 114.213 -32.8485 -12932.5 GPRESSURE: 367100 685.522 -102.62 111.539 -83.2679 316.374 18.3066 -100.938 64.8616 -821.212 PRESSAVG: 367100 648.183 -106.671 72.2642 -106.671 462.153 -69.8028 89.9478 -77.5061 -1136.74 GPRESSAVG: 367100 644.385 -107.681 82.0346 -105.721 469.207 -60.251 89.1991 -74.7263 -1142.2 ENERGY: 367100 6394.0123 12303.1133 5054.9616 251.8733 -113176.1234 1107.6885 3.6678 0.0000 35140.2952 -52920.5113 307.8774 -88060.8065 -52737.9247 309.4058 -12170.8509 60.2282 456819.8017 -8.8024 -9.5351 SMD 367200 -11.0001 -12.6427 4.78037 0 0 -213.604 PRESSURE: 367200 -11594.5 120.31 -160.941 120.31 -11466.9 166.549 -148.099 154.371 -13617.5 GPRESSURE: 367200 669.229 184.867 -73.1804 39.8423 753.67 179.313 14.3405 111.215 -1225.05 PRESSAVG: 367200 713.153 -44.1053 70.4771 -44.1053 530.532 -7.46563 88.2917 -14.9461 -1284.26 GPRESSAVG: 367200 716.113 -36.9878 78.7966 -45.284 532.034 -4.4087 83.0525 -28.9982 -1284.83 ENERGY: 367200 6371.9882 12231.1209 5147.7598 229.6245 -113613.3054 1446.6733 2.2045 0.0000 35226.7681 -52957.1661 308.6350 -88183.9342 -52771.5849 309.5361 -12226.3036 65.9507 454674.9454 -13.5255 -12.2281 SMD 367300 -10.6987 -12.7539 4.62512 0 0 -202.887 PRESSURE: 367300 -11715.5 -297.833 61.5468 -297.833 -12004.8 44.5814 72.3025 31.574 -13885.4 GPRESSURE: 367300 199.877 -339.189 69.9245 -127.453 304.633 91.8608 60.7714 -88.4915 -1705.73 PRESSAVG: 367300 779.317 27.6518 76.1394 27.6518 472.4 -41.4158 89.8608 -55.3711 -1196.42 GPRESSAVG: 367300 774.133 27.3639 60.9015 26.4692 473.239 -39.3646 99.4012 -46.7272 -1200.22 ENERGY: 367300 6437.3729 12351.5459 5085.3644 251.7620 -113373.7843 1045.3550 1.0804 0.0000 35249.1312 -52952.1725 308.8310 -88201.3037 -52765.5350 309.8410 -12535.2276 -400.4057 456337.9425 18.4329 15.7170 SMD 367400 -10.6408 -12.9849 4.65867 0 0 -205.287 PRESSURE: 367400 -11627.2 -179.702 1.31186 -179.702 -11908.1 -375.03 10.5102 -382.049 -13321.4 GPRESSURE: 367400 738.988 -169.118 306.444 -146.246 540.367 -116.761 -36.8728 -175.057 -1314.7 PRESSAVG: 367400 605.67 -60.721 72.7424 -60.721 700.721 28.7443 81.2903 20.6714 -1312.88 GPRESSAVG: 367400 612.053 -67.2482 66.317 -57.7249 702.27 17.7136 78.1829 25.5176 -1307.58 ENERGY: 367400 6354.5810 12331.0446 5069.4374 275.6455 -113438.9587 1190.0340 1.0336 0.0000 35269.8791 -52947.3035 309.0127 -88217.1825 -52756.8268 309.9356 -12285.5856 -11.7814 455405.9595 -2.1646 2.2466 SMD 367500 -10.8595 -13.2003 4.73852 0 0 -210.905 PRESSURE: 367500 -12118.9 79.3077 247.089 79.3077 -11803.7 -123.727 259.211 -132.97 -13126.4 GPRESSURE: 367500 282.614 63.1499 227.03 198.655 606.429 -151.454 193.568 -123.004 -1048.12 PRESSAVG: 367500 632.668 -50.403 25.1756 -50.403 649.448 -117.22 37.0037 -128.359 -1233.77 GPRESSAVG: 367500 634.459 -58.5523 27.3002 -55.2315 644.323 -119.74 34.1551 -138.858 -1231.91 ENERGY: 367500 6363.4795 12206.3800 5017.2417 246.2237 -113058.9997 986.5158 0.8190 0.0000 35312.2467 -52926.0932 309.3839 -88238.3399 -52742.3357 309.2907 -12349.6853 -53.0248 456312.2870 16.1149 15.6257 SMD 367600 -10.8238 -13.3507 5.03842 0 0 -231.811 PRESSURE: 367600 -11194.8 -264.153 460.051 -264.153 -11333.1 93.6613 459.859 93.1974 -12982.2 GPRESSURE: 367600 1055.16 -103.039 480.024 -198.784 971.483 -4.83106 392.09 42.3307 -847.541 PRESSAVG: 367600 556.801 -56.9937 164.773 -56.9937 541.623 -36.7642 170.576 -39.4327 -1183.95 GPRESSAVG: 367600 553.536 -44.874 167.336 -59.6339 535.76 -32.1394 161.715 -37.6046 -1178.45 ENERGY: 367600 6377.8637 12303.8839 5071.9461 278.3513 -113211.9704 1108.7423 0.2684 0.0000 35155.6712 -52915.2435 308.0121 -88070.9147 -52731.7260 309.0122 -11836.7188 393.0337 455840.8486 -28.5075 -29.7185 SMD 367700 -10.9138 -13.1229 5.37942 0 0 -255.573 PRESSURE: 367700 -11353.3 -93.6133 35.4607 -93.6133 -11887.5 -127.068 40.0212 -127.136 -13635.6 GPRESSURE: 367700 628.492 -242.857 -29.8292 -166.37 267.862 -227.647 -109.688 -42.8561 -1565.65 PRESSAVG: 367700 639.638 -2.08197 73.635 -2.08197 520.932 -24.9067 73.0482 -24.5471 -1111.05 GPRESSAVG: 367700 637.353 11.5221 74.6547 -2.82388 526.068 -16.6012 78.6899 -28.0084 -1119.51 ENERGY: 367700 6438.2796 12391.6759 5044.8694 256.2541 -113189.5792 1072.3651 0.4641 0.0000 35105.8274 -52879.8436 307.5754 -87985.6710 -52692.5973 309.1833 -12292.1330 -223.0973 456751.6116 16.5079 14.6356 SMD 367800 -10.9549 -12.9192 4.79955 0 0 -215.354 PRESSURE: 367800 -10784.3 155.997 122.663 155.997 -11449 -140.85 130.246 -132.658 -12677.9 GPRESSURE: 367800 967.434 139.218 236.587 -29.9411 621.686 -99.7012 128.685 -102.276 -843.52 PRESSAVG: 367800 685.134 -45.0779 159.55 -45.0779 418.27 -1.58347 166.275 5.00111 -1167.72 GPRESSAVG: 367800 683.988 -61.1122 155.332 -46.0003 421.075 -6.93307 170.989 9.65918 -1158.22 ENERGY: 367800 6335.8173 12319.7728 5020.1211 241.2434 -113219.9854 1172.4279 0.8601 0.0000 35334.4010 -52795.3418 309.5780 -88129.7427 -52609.5291 310.0860 -11637.0806 248.5333 456094.8046 -21.4372 -17.7187 SMD 367900 -10.5975 -13.0107 4.59493 0 0 -201.206 PRESSURE: 367900 -11700 266.6 218.706 266.6 -11739 103.298 221.794 112.982 -13040.9 GPRESSURE: 367900 563.256 89.175 279.783 29.3236 574.982 107.525 269.947 -34.86 -1040.99 PRESSAVG: 367900 563.277 -9.40722 72.7708 -9.40722 553.256 -5.07259 79.1114 4.11171 -1147.53 GPRESSAVG: 367900 567.857 -11.6998 79.9325 2.24491 557.881 1.95482 77.6096 1.6477 -1149.38 ENERGY: 367900 6401.1723 12220.4081 5100.2613 249.0293 -113267.3388 1211.4693 0.5053 0.0000 35290.5459 -52793.9472 309.1938 -88084.4931 -52609.0027 309.7690 -12159.9898 32.4169 455814.4938 -10.3308 -7.8809 SMD 368000 -10.1336 -13.4715 4.55976 0 0 -198.832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 368000 -12035.1 -160.083 176.818 -160.083 -11183.3 427.253 179.709 416.021 -13295.7 GPRESSURE: 368000 478.041 -232.199 167.141 -212.064 958.665 308.153 215.406 269.901 -1298.81 PRESSAVG: 368000 575.071 -101.576 155.427 -101.576 619.544 45.1329 157.853 42.8998 -1231.1 GPRESSAVG: 368000 578.912 -95.3174 150.6 -106.334 617.872 34.3044 158.699 45.8997 -1228.02 TIMING: 368000 CPU: 8539.87, 0.0231954/step Wall: 8539.87, 0.0231954/step, 36.288 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 368000 6475.0674 12245.0000 5034.2963 260.1138 -113292.1772 1180.2091 0.7932 0.0000 35228.3548 -52868.3426 308.6489 -88096.6974 -52685.2999 309.8734 -12171.3572 45.9659 455562.3948 -12.1623 -10.4117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 368000 WRITING COORDINATES TO DCD FILE AT STEP 368000 WRITING COORDINATES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART VELOCITIES SMD 368100 -10.9121 -12.9369 4.86563 0 0 -220.154 PRESSURE: 368100 -12216.9 -222.501 172.302 -222.501 -12171.2 -29.9333 176.734 -37.7117 -13821.8 GPRESSURE: 368100 66.4363 -248.017 40.0327 -192.643 37.1041 -172.504 114.186 72.5723 -1698.57 PRESSAVG: 368100 643.702 -147.665 117.956 -147.665 634.916 -93.2374 123.168 -103.274 -1274.92 GPRESSAVG: 368100 647.224 -144.907 116.595 -153.057 633.131 -85.9661 120.289 -104.095 -1283.57 ENERGY: 368100 6552.2856 12255.3568 5052.1305 240.2921 -113261.4825 832.8628 2.1225 0.0000 35452.6990 -52873.7331 310.6145 -88326.4321 -52691.2961 310.0269 -12736.6047 -531.6772 455566.5214 1.2323 -1.0724 SMD 368200 -10.9695 -11.9748 5.09146 0 0 -235.913 PRESSURE: 368200 -11760.6 -168.802 109.282 -168.802 -11515.6 -240.032 109.134 -243.137 -13240.6 GPRESSURE: 368200 600.393 -170.307 101.438 14.7996 705.696 -118.45 88.2073 -17.1243 -964.973 PRESSAVG: 368200 589.502 -104.301 128.711 -104.301 583.367 17.0326 131.671 14.0752 -1158.19 GPRESSAVG: 368200 582.691 -110.147 137.496 -99.9495 580.214 5.53394 121.02 13.234 -1154.7 ENERGY: 368200 6391.1490 12306.8988 5059.9961 249.5953 -113188.0702 1105.8359 2.3348 0.0000 35150.9506 -52921.3098 307.9708 -88072.2604 -52737.3629 310.1819 -12172.2672 113.7053 455698.0371 4.8938 2.7354 LDB: ============= START OF LOAD BALANCING ============== 8588.94 LDB: ============== END OF LOAD BALANCING =============== 8588.94 SMD 368300 -10.4137 -12.0287 5.03234 0 0 -231.875 PRESSURE: 368300 -11429.4 19.8212 103.754 19.8212 -11143.3 -514.419 101.809 -513.404 -13045.7 GPRESSURE: 368300 753.186 40.33 4.96072 -131.341 821.873 -354.259 263.695 -159.205 -915.895 PRESSAVG: 368300 675.246 -28.1798 120.535 -28.1798 522.014 -50.662 120.864 -51.3746 -1152.75 GPRESSAVG: 368300 677.618 -21.6586 113.31 -25.4883 522.155 -40.0432 141.783 -44.5368 -1156.55 ENERGY: 368300 6320.7378 12418.0975 5029.0806 248.2307 -113378.1535 1232.4300 1.0999 0.0000 35147.3780 -52981.0990 307.9395 -88128.4771 -52798.9193 309.4788 -11872.7640 219.7213 456081.3487 14.8379 14.4085 LDB: ============= START OF LOAD BALANCING ============== 8591.26 LDB: TIME 8591.26 LOAD: AVG 1.5401 MAX 1.59376 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25966 LDB: TIME 8591.26 LOAD: AVG 1.5401 MAX 1.59376 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25966 LDB: ============== END OF LOAD BALANCING =============== 8591.27 SMD 368400 -10.0596 -12.389 4.41916 0 0 -189.342 PRESSURE: 368400 -11259.4 350.475 120.788 350.475 -11351.2 -134.078 121.97 -125.524 -13140.3 GPRESSURE: 368400 1063.1 185.964 148.409 238.715 588.092 -118.109 75.4672 -12.7364 -816.694 PRESSAVG: 368400 764.398 -60.7643 204.586 -60.7643 517.639 -22.326 205.5 -18.1218 -1313.31 GPRESSAVG: 368400 758.773 -64.2389 206.815 -58.7769 516.409 -27.2582 200.017 -15.0078 -1304.93 ENERGY: 368400 6379.4963 12376.5279 5073.8938 233.6881 -113370.5753 1193.0514 0.5954 0.0000 35216.6839 -52896.6385 308.5467 -88113.3224 -52713.1256 308.8218 -11917.0029 278.1669 455472.7327 -10.4251 -9.9158 SMD 368500 -9.67554 -12.6555 4.51131 0 0 -195.814 PRESSURE: 368500 -11485.8 191.567 207.668 191.567 -11841.7 -79.4789 208.072 -80.9045 -13529.1 GPRESSURE: 368500 667.349 168.027 -0.891652 -62.2855 254.835 -104.159 117.309 -144.914 -1498.01 PRESSAVG: 368500 665.397 -20.1347 138.673 -20.1347 565.409 -58.6078 138.874 -52.5467 -1259.77 GPRESSAVG: 368500 666.253 -19.7419 137.29 -31.4402 561.465 -60.01 133.148 -62.0064 -1262.6 ENERGY: 368500 6371.4844 12313.7483 5078.6254 248.2060 -113389.1543 1391.9437 0.6989 0.0000 35120.5700 -52863.8775 307.7046 -87984.4476 -52683.7745 309.5221 -12285.5092 -191.9418 455719.4127 -9.6559 -11.6257 SMD 368600 -9.31891 -12.4477 4.79224 0 0 -215.401 PRESSURE: 368600 -11506 -95.6428 -132.099 -95.6428 -11732.3 117.568 -139.405 121.348 -13748 GPRESSURE: 368600 683.724 -26.6486 -14.8489 -14.2192 519.433 47.9844 -90.7656 239.251 -1530.93 PRESSAVG: 368600 623.446 -73.0559 56.0078 -73.0559 639.816 -76.453 53.1064 -75.7129 -1319.29 GPRESSAVG: 368600 622.862 -84.7288 60.9128 -62.6212 649.297 -62.7246 46.889 -75.8673 -1312.39 ENERGY: 368600 6468.5885 12343.6947 5050.8200 243.1450 -113632.8380 1204.0144 0.8963 0.0000 35383.7307 -52937.9484 310.0102 -88321.6791 -52750.8042 310.7697 -12328.7567 -109.2577 454561.4572 -18.6767 -13.4089 SMD 368700 -9.62909 -12.4998 4.51822 0 0 -196.432 PRESSURE: 368700 -11146.7 -244.541 2.24298 -244.541 -11166 171.475 -5.0861 177.569 -13578.1 GPRESSURE: 368700 1011.26 -105.55 157.549 92.4954 985.259 174.194 109.743 354.417 -1315.27 PRESSAVG: 368700 659.235 -137.669 98.471 -137.669 614.308 -34.0123 89.1076 -30.2213 -1245.14 GPRESSAVG: 368700 653.795 -121.17 99.6269 -136.214 611.347 -39.4726 109.132 -31.5487 -1253.67 ENERGY: 368700 6383.4012 12242.4307 5017.6521 251.8401 -113620.9219 1312.8758 1.3594 0.0000 35352.1345 -53059.2281 309.7334 -88411.3626 -52882.1825 309.7818 -11963.5706 227.0819 454774.4518 9.4677 3.8250 SMD 368800 -10.3647 -12.8102 4.6464 0 0 -205.407 PRESSURE: 368800 -12018.8 -407.464 184.419 -407.464 -11736.2 217.302 181.528 212.108 -13784.2 GPRESSURE: 368800 474.778 -448.136 301.267 -165.2 321.566 210.331 86.8769 373.468 -1449.59 PRESSAVG: 368800 657.946 -208.505 50.4506 -208.505 625.082 88.366 44.6418 89.4504 -1314.43 GPRESSAVG: 368800 665.572 -209.243 43.7275 -203.268 621.043 85.7307 37.604 102.521 -1316.52 ENERGY: 368800 6410.8335 12300.7302 5139.7699 271.7220 -113686.0094 1290.1892 1.1956 0.0000 35190.0937 -53081.4751 308.3137 -88271.5689 -52900.2344 309.3942 -12513.1032 -217.7486 454419.3645 -10.4673 -9.9694 SMD 368900 -11.219 -13.2848 4.81032 0 0 -216.866 PRESSURE: 368900 -10854.6 234.952 -170.915 234.952 -11291.3 -130.73 -170.563 -144.879 -13591.6 GPRESSURE: 368900 1203.95 174.779 -170.642 241.536 764.021 -181.756 -102.125 -34.165 -995.442 PRESSAVG: 368900 733.789 -51.4334 91.2561 -51.4334 628.484 -51.9164 91.3663 -63.8924 -1354.18 GPRESSAVG: 368900 734.075 -55.2242 82.3717 -77.7436 630.144 -43.5341 92.2194 -79.1849 -1351.1 ENERGY: 368900 6350.7311 12235.3367 5054.3069 251.3691 -113458.2318 1261.0224 1.3864 0.0000 35264.1609 -53039.9182 308.9626 -88304.0791 -52858.2033 309.0653 -11912.4930 324.1773 454399.0860 2.6979 4.3745 SMD 369000 -10.9822 -13.5219 4.79495 0 0 -215.868 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 369000 -11738.2 -500.558 -82.9469 -500.558 -12357.3 -78.8698 -71.6615 -88.5926 -13300.5 GPRESSURE: 369000 520.846 -210.563 -133.818 -299.472 2.00779 -28.6921 -147.092 -129.721 -1044.2 PRESSAVG: 369000 723.199 -113.627 50.8956 -113.627 589.26 -109.226 58.5582 -120.8 -1308.42 GPRESSAVG: 369000 715.248 -121.973 60.0458 -88.5161 590.268 -112.271 47.3802 -109.313 -1304.02 TIMING: 369000 CPU: 8563.19, 0.0233173/step Wall: 8563.19, 0.0233173/step, 36.4721 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 369000 6363.2954 12326.1263 5029.8057 253.6473 -113255.6326 957.8030 0.7101 0.0000 35182.0524 -53142.1925 308.2433 -88324.2448 -52958.6686 309.5229 -12465.3262 -173.7823 455733.0147 1.3473 0.4975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 369000 WRITING COORDINATES TO DCD FILE AT STEP 369000 WRITING COORDINATES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART VELOCITIES SMD 369100 -10.9977 -13.4278 5.09031 0 0 -236.458 PRESSURE: 369100 -11201.7 -44.6079 357.193 -44.6079 -11674.9 -151.186 362.109 -159.656 -13611.2 GPRESSURE: 369100 1192.04 -74.6285 336.577 237.172 604.885 -154.436 360.863 -145.114 -1161.28 PRESSAVG: 369100 695.773 -114.885 37.1192 -114.885 558.464 -48.2908 44.2112 -57.4157 -1272.95 GPRESSAVG: 369100 695.604 -104.685 32.7737 -118.295 564.712 -61.7179 57.179 -58.1307 -1281.44 ENERGY: 369100 6418.0724 12334.4377 5053.0680 231.9008 -113674.6741 1240.5780 0.7375 0.0000 35259.2423 -53136.6374 308.9196 -88395.8797 -52960.7799 309.5854 -12162.6015 211.8794 455288.8894 -6.2368 -7.0406 SMD 369200 -11.0451 -13.1945 4.68561 0 0 -208.41 PRESSURE: 369200 -11181.7 125.234 390.652 125.234 -11423.3 -173.538 394.212 -176.241 -13497.3 GPRESSURE: 369200 811.405 194.633 416.492 273.563 739.34 -143.042 328.369 -180.966 -1137.51 PRESSAVG: 369200 682.438 38.709 181.931 38.709 503.177 -95.9681 185.57 -97.6788 -1258.68 GPRESSAVG: 369200 683.359 29.7436 187.694 30.8641 504.105 -87.6225 176.731 -96.5147 -1253.86 ENERGY: 369200 6401.1461 12252.7592 5046.8144 258.5360 -113540.6302 1130.5123 0.1967 0.0000 35303.0383 -53147.6273 309.3033 -88450.6656 -52973.2046 309.9782 -12034.0974 137.7435 455372.0969 -24.3543 -22.1329 SMD 369300 -10.8651 -12.9807 4.56789 0 0 -200.3 PRESSURE: 369300 -11365.2 36.1153 84.6412 36.1153 -11820.5 -39.6054 85.032 -44.0389 -13698.6 GPRESSURE: 369300 742.7 -101.36 20.7392 7.21885 453.511 -8.26258 -134.213 3.98364 -1396.84 PRESSAVG: 369300 667.617 16.2524 190.931 16.2524 493.356 -71.1896 195.799 -77.5105 -1228.39 GPRESSAVG: 369300 676.226 24.6166 183.767 9.20214 480.002 -78.3353 193.283 -80.4586 -1225.8 ENERGY: 369300 6483.3292 12252.8451 5072.7008 269.2827 -113424.2618 1146.0015 0.5778 0.0000 35096.6827 -53102.8421 307.4953 -88199.5248 -52921.9477 309.2456 -12294.7361 -66.8768 454886.8214 -22.4738 -23.1917 SMD 369400 -10.6894 -13.136 4.82738 0 0 -218.399 PRESSURE: 369400 -11319.9 -19.3946 147.683 -19.3946 -11536.6 413.934 142.816 401.644 -12832.6 GPRESSURE: 369400 948.636 -116.361 174.33 42.156 766.333 500.978 75.1722 441.752 -901.195 PRESSAVG: 369400 781.647 11.642 167.492 11.642 529.9 -125.225 165.492 -138.88 -1228.97 GPRESSAVG: 369400 769.775 5.99936 173.198 22.8438 540.085 -130.332 169.978 -142.32 -1240 ENERGY: 369400 6369.0927 12204.0370 5028.9726 249.1983 -113426.9743 1051.4364 1.0104 0.0000 35422.2919 -53100.9350 310.3481 -88523.2269 -52904.4882 308.8504 -11896.3525 271.2579 453768.0666 27.5251 23.2852 SMD 369500 -10.2129 -13.0592 4.8048 0 0 -216.9 PRESSURE: 369500 -11007.8 -445.775 120.424 -445.775 -11897.6 10.9722 126.212 2.1677 -13470.4 GPRESSURE: 369500 466.343 -243.048 82.1174 -379.854 162.095 136.012 12.7426 73.5563 -1791.71 PRESSAVG: 369500 760.106 -3.25071 132.916 -3.25071 476.387 -29.4698 133.136 -36.8814 -1195.3 GPRESSAVG: 369500 761.917 -1.53039 123.142 -6.54655 477.342 -24.8409 130.646 -48.5706 -1197.38 ENERGY: 369500 6461.7600 12193.2783 5043.0708 239.3667 -112971.9176 709.7438 0.5382 0.0000 35283.8490 -53040.3108 309.1351 -88324.1598 -52859.9560 309.4134 -12125.3038 -387.7578 455957.4356 13.7294 13.9584 SMD 369600 -10.232 -12.5759 4.73593 0 0 -212.184 PRESSURE: 369600 -11644.4 213.751 56.0589 213.751 -11812.7 -292.776 61.9212 -306.904 -13267.1 GPRESSURE: 369600 548.5 145.306 74.6574 105.404 455.597 -84.7088 141.601 -227.87 -1438.31 PRESSAVG: 369600 606.439 8.53791 57.9627 8.53791 476.08 -101.597 64.6084 -107.838 -1157.87 GPRESSAVG: 369600 619.834 13.2505 58.0221 4.06869 471.245 -101.757 67.6564 -92.2273 -1150.17 ENERGY: 369600 6409.8022 12281.0799 5066.8768 251.7676 -113192.1923 974.0929 0.8376 0.0000 35168.8316 -53038.9036 308.1274 -88207.7352 -52857.2757 308.6759 -12241.4221 -144.7371 455357.7079 -25.1156 -19.6958 SMD 369700 -10.8411 -12.5915 4.91806 0 0 -224.908 PRESSURE: 369700 -12219.7 -68.2527 181.035 -68.2527 -11937.1 18.7383 187.13 1.65195 -13315 GPRESSURE: 369700 395.908 230.048 -21.6171 -83.202 360.773 26.8282 111.941 -11.1097 -1235.9 PRESSAVG: 369700 643.642 14.8068 151.355 14.8068 563.856 -124.288 155.445 -140.262 -1158.94 GPRESSAVG: 369700 639.519 9.23801 154.872 24.6757 567.63 -122.33 155.058 -143.372 -1163.84 ENERGY: 369700 6335.4898 12309.8699 5075.9358 258.5252 -113603.8445 1239.5298 1.1801 0.0000 35326.3615 -53056.9524 309.5076 -88383.3139 -52867.8618 309.6526 -12490.5989 -159.7411 455580.1470 16.1849 14.4351 SMD 369800 -11.4742 -12.7913 5.21162 0 0 -245.373 PRESSURE: 369800 -11371.6 49.786 152.588 49.786 -11559.9 -132.451 158.005 -143.681 -12689.3 GPRESSURE: 369800 1012.63 321.417 191.801 30.4963 749.029 -20.7189 114.244 -32.8078 -738.756 PRESSAVG: 369800 628.962 66.8326 44.1079 66.8326 527.623 -98.4938 50.63 -113.823 -1250.84 GPRESSAVG: 369800 629.092 62.1339 49.8791 56.6654 524.008 -91.2391 52.3135 -116.373 -1257.1 ENERGY: 369800 6408.7937 12171.0554 5087.4698 247.2105 -113651.0345 1350.2905 0.7880 0.0000 35197.7995 -53187.6271 308.3812 -88385.4266 -52995.9305 308.9247 -11873.5951 340.9674 456778.2986 -31.4195 -34.6678 SMD 369900 -11.8097 -13.0892 5.29412 0 0 -251.175 PRESSURE: 369900 -11528.9 94.7903 251.796 94.7903 -11443.6 -110.184 258.01 -128.244 -13171.8 GPRESSURE: 369900 815.716 116.533 235.488 -21.8016 654.149 37.1032 163.149 -21.9063 -1355.6 PRESSAVG: 369900 623.133 35.5745 111.655 35.5745 570.534 -84.6076 117.927 -97.4452 -1219.16 GPRESSAVG: 369900 628.849 35.5547 110.201 44.7822 563.709 -99.8151 117.745 -101.584 -1212.81 ENERGY: 369900 6426.9880 12242.6756 5072.5558 254.1811 -113556.9007 1356.0068 1.1710 0.0000 34995.1022 -53208.2202 306.6053 -88203.3223 -53021.8845 309.0121 -12048.0863 38.0873 457084.0909 -8.4986 -6.7493 SMDTITLE: TS CURRENT_POSITION FORCE SMD 370000 -11.4692 -13.535 5.19518 0 0 -244.37 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 370000 -11829.3 -128.486 339.131 -128.486 -12072.8 90.5619 351.073 80.2714 -13393.8 GPRESSURE: 370000 360.349 35.9786 244.052 -62.8101 149.158 91.533 251.45 92.3554 -1676.86 PRESSAVG: 370000 612.775 -56.1282 79.0407 -56.1282 550.906 -148.678 86.2944 -164.541 -1063.44 GPRESSAVG: 370000 607.573 -58.2529 78.2419 -60.222 552.52 -131.71 80.6716 -160.435 -1059.61 TIMING: 370000 CPU: 8586.46, 0.0232731/step Wall: 8586.46, 0.0232731/step, 36.3966 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370000 6379.9028 12331.6607 5031.5225 264.6131 -113234.8523 824.5644 0.8567 0.0000 35260.8000 -53140.9321 308.9332 -88401.7321 -52950.6961 309.2592 -12431.9585 -389.1174 456128.3683 33.4133 33.4953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES SMD 370100 -11.2467 -14.1142 4.61855 0 0 -204.376 PRESSURE: 370100 -11506.8 10.4488 183.973 10.4488 -11253.1 272.269 195.765 273.406 -12346.5 GPRESSURE: 370100 827.584 -19.4317 373.054 39.6541 977.879 71.7803 262.99 63.6288 -516.665 PRESSAVG: 370100 569.817 -70.6325 188.981 -70.6325 517.773 43.6467 199.902 37.498 -1063.53 GPRESSAVG: 370100 573.629 -58.5447 191.07 -81.836 529.746 45.3285 200.728 38.9818 -1071.74 ENERGY: 370100 6364.9026 12359.3306 5065.2665 235.4510 -113734.8024 1186.6383 0.6536 0.0000 35288.9799 -53233.5800 309.1801 -88522.5599 -53050.2963 308.8683 -11702.1334 429.5996 454280.0834 8.0193 10.5435 SMD 370200 -11.5111 -13.7638 4.70504 0 0 -210.455 PRESSURE: 370200 -12143.3 213.408 183.858 213.408 -11973.8 -18.5279 195.892 -22.2846 -13788.3 GPRESSURE: 370200 68.377 30.2973 76.7369 106.222 53.3451 77.0361 164.909 -101.306 -1726.82 PRESSAVG: 370200 537.535 -87.3599 64.04 -87.3599 590.409 -103.927 75.188 -103.586 -1160.98 GPRESSAVG: 370200 533.837 -87.8779 56.8277 -78.699 592.332 -116.363 80.3066 -95.4603 -1160.99 ENERGY: 370200 6371.2596 12336.0340 5013.0232 252.2454 -113237.4792 902.2513 0.9662 0.0000 35212.4889 -53149.2106 308.5099 -88361.6995 -52963.1084 309.4188 -12635.1474 -535.0322 455405.9406 -11.0122 -11.6076 SMD 370300 -10.9286 -13.3221 4.96135 0 0 -228.333 PRESSURE: 370300 -12367.4 -481.53 135.676 -481.53 -11832.2 -463.709 148.159 -474.397 -13285.1 GPRESSURE: 370300 347.368 -387.606 129.134 -315.239 379.492 -203.458 39.9364 -234.08 -1054.6 PRESSAVG: 370300 514.242 7.71394 99.4842 7.71394 515.916 34.9647 114.291 26.6159 -1122.07 GPRESSAVG: 370300 517.867 2.21287 98.9329 8.89992 512.687 53.0071 118.823 22.2117 -1108.39 ENERGY: 370300 6338.5956 12290.1170 5031.3758 244.1451 -113468.1862 1162.7974 1.1896 0.0000 35235.0525 -53164.9132 308.7076 -88399.9657 -52973.5064 309.1728 -12494.8676 -109.2461 454922.2412 -30.6370 -25.9464 SMD 370400 -10.713 -13.0686 4.80834 0 0 -217.771 PRESSURE: 370400 -12164.6 -231.504 -201.228 -231.504 -12195.9 -115.566 -183.825 -120.348 -12772.7 GPRESSURE: 370400 518.849 -266.982 -46.2446 8.17355 403.381 -152.722 -196.974 24.8056 -662.652 PRESSAVG: 370400 572.807 -197.095 13.5913 -197.095 487.019 -51.2334 28.6984 -60.545 -1015.69 GPRESSAVG: 370400 568.931 -193.435 18.5232 -192.869 489.729 -53.261 20.9641 -62.1574 -1024.91 ENERGY: 370400 6305.0342 12287.2733 4996.3464 249.0804 -113703.7856 1323.2442 1.5267 0.0000 35358.1648 -53183.1156 309.7862 -88541.2804 -52994.8875 309.1640 -12377.7142 86.5262 455084.7749 14.7105 11.2493 SMD 370500 -10.6568 -12.9128 5.08225 0 0 -236.871 PRESSURE: 370500 -12338.8 -229.764 188.674 -229.764 -12209.1 -182.065 190.212 -182.753 -13892.4 GPRESSURE: 370500 23.4716 -217.557 123.835 -43.8675 147.316 6.35323 233.266 -19.9628 -1565.63 PRESSAVG: 370500 455.337 -88.3942 199.471 -88.3942 611.065 -165.398 208.681 -167.554 -1118.86 GPRESSAVG: 370500 459.073 -94.9076 189.048 -94.0339 599.657 -171.8 204.4 -156.981 -1127.71 ENERGY: 370500 6377.7248 12327.7673 5031.2732 227.6727 -113595.2908 1201.5165 0.4427 0.0000 35142.3557 -53286.5379 307.8955 -88428.8936 -53102.8913 309.1765 -12813.4185 -464.9460 455799.8215 -17.4870 -22.9935 SMD 370600 -11.0105 -12.788 4.83061 0 0 -219.457 PRESSURE: 370600 -11765.4 -8.93236 40.0409 -8.93236 -11441.4 -310.004 49.8813 -313.385 -13146.6 GPRESSURE: 370600 571.884 -162.798 44.6767 -29.1263 640.617 -7.17742 -89.0214 -57.0039 -938.871 PRESSAVG: 370600 529.695 -39.1545 81.1958 -39.1545 600.242 -76.1046 83.834 -76.2475 -1053.93 GPRESSAVG: 370600 522.511 -34.7347 86.4318 -37.5234 600.458 -88.5707 83.6975 -86.0783 -1045.31 ENERGY: 370600 6317.9834 12232.8731 5044.3827 251.0539 -113698.0771 1252.4413 0.7440 0.0000 35325.1401 -53273.4587 309.4969 -88598.5988 -53083.3716 308.9342 -12117.8103 91.2100 454819.0796 25.3349 25.8849 SMD 370700 -11.0839 -12.7952 4.9009 0 0 -224.41 PRESSURE: 370700 -12516 10.4542 297.757 10.4542 -11667.2 -649.87 313.445 -657.917 -13527.1 GPRESSURE: 370700 -90.3617 155.169 320.273 -52.4661 13.3561 -417.333 213.332 -484.087 -1565.4 PRESSAVG: 370700 492.859 -138.927 55.8694 -138.927 574.728 -73.744 69.8516 -81.7872 -1123.86 GPRESSAVG: 370700 498.436 -130.124 57.286 -127.431 584.75 -57.2781 80.3013 -89.0262 -1127.01 ENERGY: 370700 6363.3518 12329.4028 5045.7275 261.1499 -113578.4572 1153.1987 1.4613 0.0000 35105.5185 -53318.6466 307.5727 -88424.1652 -53129.8053 308.6239 -12570.1050 -547.4681 455461.5104 -18.7574 -14.6075 SMD 370800 -10.9613 -12.794 4.56419 0 0 -201.085 PRESSURE: 370800 -11569.4 -542.044 336.804 -542.044 -10876.8 -90.692 350.129 -101.296 -12726.4 GPRESSURE: 370800 827.809 -320.294 226.596 -347.354 794.677 -53.4133 150.242 -41.3837 -779.469 PRESSAVG: 370800 480.947 -25.1348 68.7212 -25.1348 698.197 -72.2331 83.1457 -80.8644 -1150.43 GPRESSAVG: 370800 484.529 -27.8938 71.3769 -30.4118 689.859 -67.6765 71.9949 -80.1375 -1149.5 ENERGY: 370800 6307.7551 12198.8411 5023.2696 255.5698 -113651.9873 1290.0534 1.9656 0.0000 35223.1048 -53351.4280 308.6029 -88574.5328 -53166.1027 308.7183 -11724.1849 281.0057 454870.7355 9.5718 8.2974 SMD 370900 -10.9787 -12.8538 4.36683 0 0 -187.442 PRESSURE: 370900 -11664.9 -459.241 -93.6804 -459.241 -10922.4 -223.883 -84.7587 -237.324 -13261.3 GPRESSURE: 370900 742.435 -101.537 22.0168 -4.72763 1279.33 8.74242 -183.309 -27.6534 -949.134 PRESSAVG: 370900 615.912 -81.4728 113.068 -81.4728 706.361 -130.432 125.469 -144.742 -1354.93 GPRESSAVG: 370900 618.585 -91.231 108.291 -88.1898 699.914 -144.993 129.211 -131.426 -1343.41 ENERGY: 370900 6343.3377 12227.9702 5021.2261 248.3110 -113793.2502 1413.8383 1.4197 0.0000 35200.5462 -53336.6010 308.4053 -88537.1472 -53153.8843 309.1030 -11949.5581 357.5423 454677.5191 -10.8855 -8.3024 SMD 371000 -10.7053 -13.1551 4.40154 0 0 -189.923 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 371000 -11960.6 -365.64 -29.9321 -365.64 -11709.1 -445.376 -29.812 -455.502 -12538.6 GPRESSURE: 371000 220.163 -174.214 -8.91282 -100.827 650.36 -418.765 -88.553 -314.479 -719.659 PRESSAVG: 371000 533.227 -47.5226 -65.6391 -47.5226 543.312 -159.542 -58.46 -172.078 -1084.38 GPRESSAVG: 371000 528.268 -41.288 -56.2732 -43.4345 554.962 -160.947 -54.8594 -179.421 -1089.32 TIMING: 371000 CPU: 8609.67, 0.0232081/step Wall: 8609.67, 0.0232081/step, 36.2885 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 371000 6302.7109 12344.2785 5076.4358 237.8208 -113681.1019 1224.5999 1.0027 0.0000 35126.0405 -53368.2129 307.7525 -88494.2534 -53185.9101 309.2472 -12069.4324 50.2880 454380.7470 -2.6139 -2.0281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 371000 WRITING COORDINATES TO DCD FILE AT STEP 371000 WRITING COORDINATES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART VELOCITIES SMD 371100 -10.6933 -13.1716 4.23339 0 0 -178.31 PRESSURE: 371100 -11963.9 -97.6451 -200.631 -97.6451 -11751.6 -580.861 -202.055 -588.961 -12752.6 GPRESSURE: 371100 580.792 -190.214 -56.1708 -259.725 750.839 -362.346 -194.078 -375.394 -855.191 PRESSAVG: 371100 500.24 -141.062 3.14119 -141.062 608.011 -132.027 -0.138055 -141.21 -1109.12 GPRESSAVG: 371100 507.928 -139.933 6.66613 -143.413 610.96 -123.527 3.46417 -145.715 -1118.96 ENERGY: 371100 6357.6156 12200.9430 5078.2402 250.7848 -113704.4923 1242.7188 1.1748 0.0000 35338.8254 -53234.1896 309.6168 -88573.0150 -53059.8463 309.2240 -12156.0374 158.8133 453396.2268 -0.2899 -0.0237 SMD 371200 -10.4628 -12.9854 4.82424 0 0 -219.432 PRESSURE: 371200 -11910.3 326.573 207.932 326.573 -12181.6 278.918 210.338 275.072 -13296.3 GPRESSURE: 371200 703.044 168.46 271.583 150.263 605.597 167.894 186.482 256.881 -893.701 PRESSAVG: 371200 608.624 -93.544 -3.54829 -93.544 593.569 -112.503 -1.55051 -116.524 -1131.71 GPRESSAVG: 371200 601.261 -97.8008 -11.9043 -112.95 592.98 -120.995 1.25914 -103.827 -1125.17 ENERGY: 371200 6308.5084 12307.9242 5043.2632 230.4146 -113766.8605 1379.1383 1.2185 0.0000 35305.8957 -53190.4976 309.3283 -88496.3933 -53003.9293 309.5496 -12462.7084 138.3132 454508.4445 23.4940 23.0228 SMD 371300 -10.6295 -13.0641 5.00831 0 0 -232.29 PRESSURE: 371300 -11807.7 -85.9437 -101.528 -85.9437 -12126.5 -34.4605 -102.039 -41.7382 -13452.7 GPRESSURE: 371300 751.455 -149.67 71.9051 -118.159 443.149 -42.3959 -141.313 -75.7705 -1263.88 PRESSAVG: 371300 668.709 -68.9144 70.7512 -68.9144 531.642 -63.9446 71.1523 -66.8368 -1232.28 GPRESSAVG: 371300 667.399 -62.8082 76.8675 -49.0106 514.636 -71.6687 56.3744 -69.1798 -1219.47 ENERGY: 371300 6322.8677 12281.2852 5057.1602 244.0799 -113523.5642 1122.6099 0.7103 0.0000 35299.0391 -53195.8118 309.2682 -88494.8509 -53005.0237 308.9227 -12462.2594 -23.0918 454717.5379 -10.6423 -12.4776 SMD 371400 -11.0094 -12.9521 5.21875 0 0 -246.981 PRESSURE: 371400 -12641.9 -349.388 -154.312 -349.388 -12064.4 -426.416 -151.887 -432.573 -14035.5 GPRESSURE: 371400 -210.064 -275.526 29.5664 -202.055 268.556 -217.321 25.1253 -108.398 -1677.61 PRESSAVG: 371400 570.948 -22.0123 -50.3857 -22.0123 657.902 -141.093 -49.8622 -150.651 -1201.01 GPRESSAVG: 371400 570.351 -30.2396 -46.8913 -24.9123 658.536 -133.875 -45.0474 -151.182 -1209.42 ENERGY: 371400 6402.1721 12106.8665 5029.7578 242.5588 -113140.9045 896.2495 0.8339 0.0000 35289.7383 -53172.7276 309.1867 -88462.4659 -52987.3536 310.0138 -12913.9240 -539.7057 455354.6952 9.2789 6.4891 SMD 371500 -10.833 -13.2283 4.58044 0 0 -202.701 PRESSURE: 371500 -11915.3 -309.716 76.6218 -309.716 -11149.8 -128.166 77.0639 -128.726 -13866.7 GPRESSURE: 371500 430.867 -256.687 114.808 -199.419 722.82 -68.2749 -4.20431 -120.133 -1473.86 PRESSAVG: 371500 606.784 22.209 18.2787 22.209 648.918 -63.9342 19.7824 -71.2832 -1168.59 GPRESSAVG: 371500 600.536 21.6203 3.95957 22.7396 659.733 -56.1287 24.4125 -77.0639 -1173.44 ENERGY: 371500 6467.4217 12446.3377 5056.7017 230.8849 -113252.2347 1026.5646 0.9405 0.0000 34890.4486 -53132.9350 305.6884 -88023.3836 -52956.1457 308.5927 -12310.6195 -106.7242 455323.8271 29.0383 28.9441 SMD 371600 -10.5121 -13.7318 4.50115 0 0 -197.261 PRESSURE: 371600 -11577.4 37.5901 69.163 37.5901 -11221.4 -771.251 74.2792 -775.959 -13989.5 GPRESSURE: 371600 676.633 96.6197 306.231 19.9893 516.63 -638.381 116.404 -425.571 -1677.21 PRESSAVG: 371600 614.213 -34.6471 138.547 -34.6471 664.298 -181.136 143.048 -183.34 -1320.26 GPRESSAVG: 371600 615.2 -33.4706 137.832 -40.0143 657.947 -176.801 129.655 -178.851 -1321.36 ENERGY: 371600 6331.1910 12192.4002 5110.3114 259.2960 -113581.2920 1236.7115 0.5856 0.0000 35269.6646 -53181.1317 309.0109 -88450.7963 -52996.9835 309.1446 -12262.7755 -161.3171 455898.4949 -13.9151 -16.0715 SMD 371700 -10.8928 -13.2888 4.80239 0 0 -218.261 PRESSURE: 371700 -11316.8 -242.052 -91.4638 -242.052 -11250.8 14.3016 -90.2575 9.29415 -13615.3 GPRESSURE: 371700 1078.71 -126.183 -249.531 -119.147 506.78 24.3886 80.9962 97.7286 -1272.93 PRESSAVG: 371700 728.652 -59.545 107.862 -59.545 622.034 -88.3787 110.646 -96.3237 -1369 GPRESSAVG: 371700 738.388 -52.9902 112.065 -57.4209 621.742 -100.703 111.896 -79.4051 -1376.43 ENERGY: 371700 6383.8950 12412.3998 5042.7633 248.0057 -113737.5943 1232.7719 0.9516 0.0000 35166.3497 -53250.4572 308.1057 -88416.8070 -53071.0012 309.6034 -12060.9854 104.1896 454812.4501 -6.1061 -5.4325 SMD 371800 -10.74 -13.0814 4.77117 0 0 -216.161 PRESSURE: 371800 -11558.9 -100.11 97.4196 -100.11 -11187.6 -177.302 96.5686 -170.353 -13039 GPRESSURE: 371800 606.123 -101.27 137.119 -135.81 646.249 -194.95 202.345 -172.462 -1204.91 PRESSAVG: 371800 670.934 -110.53 76.037 -110.53 587.559 7.46273 74.877 9.17036 -1334.18 GPRESSAVG: 371800 665.744 -117.703 77.1589 -108.135 596.343 10.0192 88.996 -1.12938 -1328.46 ENERGY: 371800 6394.9616 12179.5795 4981.2609 255.9910 -113535.9474 1218.4179 0.2293 0.0000 35263.2864 -53242.2207 308.9550 -88505.5072 -53051.9486 309.4106 -11928.4840 15.8204 454967.2407 -25.2285 -22.1247 SMD 371900 -10.7078 -12.8754 4.75961 0 0 -215.427 PRESSURE: 371900 -11395.5 155.681 46.0418 155.681 -11557.5 208.453 41.6668 224.196 -13195.3 GPRESSURE: 371900 971.838 166.327 -115.058 -23.5769 842.136 381.433 -177.214 262.7 -1053.76 PRESSAVG: 371900 801.005 -144.228 128.352 -144.228 474.133 -123.794 125.563 -111.257 -1359.74 GPRESSAVG: 371900 797.831 -143.328 131.131 -133.955 484.292 -119.913 119.05 -110.663 -1357.79 ENERGY: 371900 6284.1735 12196.2717 5075.8414 241.1863 -113567.2311 1177.4721 0.9114 0.0000 35387.8296 -53203.5450 310.0462 -88591.3746 -53012.3182 309.5340 -12049.4508 253.4050 455171.6620 -28.2013 -25.2234 SMD 372000 -10.9774 -12.9396 4.7751 0 0 -216.573 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 372000 -11227.6 55.3177 144.515 55.3177 -11205.1 -342.623 141.377 -341.063 -13521.7 GPRESSURE: 372000 972.495 -127.321 61.2921 -21.366 1089.44 58.1173 187.985 -36.4101 -998.867 PRESSAVG: 372000 733.144 -98.5301 137.242 -98.5301 600.651 -139.687 134.465 -133.217 -1341.66 GPRESSAVG: 372000 724.546 -94.6411 126.529 -108.771 596.343 -127.802 140.456 -134.086 -1331.78 TIMING: 372000 CPU: 8632.86, 0.0231955/step Wall: 8632.86, 0.0231955/step, 36.2622 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 372000 6347.6827 12383.5064 5059.1965 258.7013 -113629.3107 1238.3180 0.8636 0.0000 35181.2285 -53159.8137 308.2360 -88341.0422 -52975.9824 308.6758 -11984.8043 354.3554 454039.9047 -2.6224 -3.6318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 372000 WRITING COORDINATES TO DCD FILE AT STEP 372000 WRITING COORDINATES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART VELOCITIES SMD 372100 -10.5741 -12.9956 4.87236 0 0 -223.4 PRESSURE: 372100 -11782.5 -94.9716 353.025 -94.9716 -11617.3 -354.737 349.65 -353.576 -13819.9 GPRESSURE: 372100 612.019 -79.666 320.836 -87.0542 852.871 -59.6473 353.996 10.1749 -1476.11 PRESSAVG: 372100 642.259 -104.757 43.5636 -104.757 607.664 -150.496 40.144 -145.69 -1308.99 GPRESSAVG: 372100 651.078 -109.837 48.5251 -100.006 600.273 -162.934 39.7161 -151.672 -1317.72 ENERGY: 372100 6255.9320 12264.0213 5069.4955 245.5262 -113519.7120 1235.3123 0.9896 0.0000 35248.9935 -53199.4418 308.8298 -88448.4353 -53005.7950 308.7337 -12406.5747 -3.7415 454231.3567 -19.6874 -22.1216 SMD 372200 -10.218 -13.1539 4.8292 0 0 -220.471 PRESSURE: 372200 -11313.7 -196.561 -112.526 -196.561 -11748.2 -480.31 -118.427 -477.326 -13473.7 GPRESSURE: 372200 807.561 -29.21 -91.8761 -78.333 480.221 -236.777 -311.01 -93.0077 -1225.16 PRESSAVG: 372200 626.925 -44.0547 6.66513 -44.0547 605.693 -131.164 2.81875 -128.968 -1088.93 GPRESSAVG: 372200 628.23 -38.2007 14.4019 -45.3228 605.59 -137.948 -3.94914 -120.913 -1085.72 ENERGY: 372200 6246.6308 12403.5383 5078.5383 254.7607 -113482.6075 1101.6631 0.7825 0.0000 35228.4420 -53168.2517 308.6497 -88396.6937 -52981.1686 308.5673 -12178.5329 20.8750 454201.3279 47.8950 49.3668 LDB: ============= START OF LOAD BALANCING ============== 8681.96 LDB: ============== END OF LOAD BALANCING =============== 8681.96 SMD 372300 -10.2953 -12.7961 4.74829 0 0 -214.919 PRESSURE: 372300 -12108.4 -49.7888 16.5208 -49.7888 -11974.6 15.0811 10.9818 23.8364 -13343.5 GPRESSURE: 372300 326.991 139.546 -27.2648 -7.40699 334.099 161.867 114.739 21.8452 -1331.35 PRESSAVG: 372300 562.982 -76.5089 -0.315406 -76.5089 437.822 -178.193 -7.23539 -171.69 -1120.54 GPRESSAVG: 372300 557.609 -64.422 0.496462 -79.1501 441.076 -165.253 -3.32273 -165.383 -1123.14 ENERGY: 372300 6204.3301 12354.3218 4995.9236 243.4819 -113646.3880 1077.4185 0.2986 0.0000 35545.6579 -53224.9558 311.4289 -88770.6137 -53034.4874 309.2367 -12475.4877 -223.4206 454072.3171 -39.9132 -41.4836 LDB: ============= START OF LOAD BALANCING ============== 8684.3 LDB: TIME 8684.3 LOAD: AVG 1.5383 MAX 1.6015 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25902 LDB: TIME 8684.3 LOAD: AVG 1.5383 MAX 1.6015 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25902 LDB: ============== END OF LOAD BALANCING =============== 8684.3 SMD 372400 -10.2511 -12.6108 4.80141 0 0 -218.679 PRESSURE: 372400 -11782.7 100.934 -135.983 100.934 -11697.4 -295.475 -136.951 -288.549 -13083.6 GPRESSURE: 372400 419.032 87.139 9.23883 147.434 589.953 -185.974 209.468 -190.846 -1209.28 PRESSAVG: 372400 693.519 -35.3301 21.6624 -35.3301 590.399 -134.548 19.3645 -126.449 -1175.17 GPRESSAVG: 372400 698.201 -44.7018 13.2282 -37.9452 584.098 -144.982 20.6772 -143.93 -1182.5 ENERGY: 372400 6333.8044 12420.7754 5053.4803 233.1069 -113531.6179 1168.2955 0.2966 0.0000 35050.1855 -53271.6733 307.0879 -88321.8588 -53085.2477 309.5410 -12187.9055 -66.7663 456172.1843 36.2502 33.2655 SMD 372500 -10.512 -12.8997 4.69157 0 0 -211.117 PRESSURE: 372500 -10889.4 47.4246 -53.8551 47.4246 -11921.6 -424.688 -53.0071 -410.96 -13156.6 GPRESSURE: 372500 1026.4 -129.268 69.5906 155.9 466.396 -199.428 106.926 -170.613 -1267.43 PRESSAVG: 372500 638.994 40.0558 53.3903 40.0558 563.849 -147.736 52.6929 -134.166 -1221.14 GPRESSAVG: 372500 642.421 31.4519 53.7442 44.7749 569.068 -150.504 58.9949 -127.51 -1211.44 ENERGY: 372500 6287.0170 12381.1721 5022.1620 230.1298 -113667.2958 1268.7133 0.9836 0.0000 35260.2529 -53216.8652 308.9284 -88477.1180 -53033.8910 308.9274 -11989.1692 75.1224 455050.2369 -6.0993 0.0159 SMD 372600 -11.1829 -12.958 4.89911 0 0 -225.606 PRESSURE: 372600 -10860.3 41.8649 31.4435 41.8649 -11832.9 -232.152 32.3347 -238.184 -12674.5 GPRESSURE: 372600 1362.5 74.3666 76.5802 13.9278 788.275 -56.0662 44.0486 -226.983 -421.33 PRESSAVG: 372600 648.965 48.8071 -29.646 48.8071 508.819 -227.559 -26.8904 -224.915 -1239.18 GPRESSAVG: 372600 653.628 58.6507 -29.9822 42.3255 508.312 -218.13 -36.9826 -220.913 -1236.31 ENERGY: 372600 6280.0942 12243.0722 5069.6890 229.6690 -113766.2992 1426.7827 0.5997 0.0000 35249.3526 -53267.0398 308.8329 -88516.3924 -53083.9697 308.7964 -11789.1990 576.4804 454405.0976 -27.1321 -24.7914 SMD 372700 -11.7924 -13.5011 5.11504 0 0 -240.678 PRESSURE: 372700 -11794.3 -319.491 -33.7097 -319.491 -12213 -283.646 -23.4979 -287.767 -13611.7 GPRESSURE: 372700 694.384 -109.368 8.19263 5.54486 261.712 -185.134 66.6733 -180.818 -1231.59 PRESSAVG: 372700 687.311 -21.9695 56.2754 -21.9695 596.078 -107.578 61.2046 -113.911 -1199.36 GPRESSAVG: 372700 686.142 -24.6605 53.8666 -12.579 593.183 -114.768 65.2274 -116.235 -1200.88 ENERGY: 372700 6317.8611 12270.9351 4982.1226 234.0398 -113577.6134 1181.4454 1.2040 0.0000 35323.3395 -53266.6660 309.4811 -88590.0055 -53080.4004 308.7840 -12539.6369 -91.8297 454668.3471 28.0108 26.1495 SMD 372800 -11.2563 -13.3796 4.83589 0 0 -221.352 PRESSURE: 372800 -12339.3 262.813 -176.89 262.813 -11448.9 141.679 -178.835 144.394 -13780.6 GPRESSURE: 372800 420.71 439.21 -66.4254 254.891 655.493 121.181 55.4126 80.6924 -1626.16 PRESSAVG: 372800 592.437 102.208 139.671 102.208 667.01 -106.551 143.384 -108.442 -1174.87 GPRESSAVG: 372800 588.203 92.0549 130.98 103.427 659.017 -110.437 141.274 -110.118 -1170.99 ENERGY: 372800 6338.0489 12302.0218 5033.5946 237.3011 -113284.1833 1159.3516 1.7547 0.0000 35019.3269 -53192.7839 306.8176 -88212.1107 -53015.4706 309.2523 -12522.9246 -183.3177 455416.4075 28.1919 25.4103 SMD 372900 -11.17 -13.4864 4.83805 0 0 -221.572 PRESSURE: 372900 -11799 105.545 192.513 105.545 -11418.1 -529.764 192.592 -519.693 -12993.2 GPRESSURE: 372900 761.259 -3.25374 324.078 162.197 707.178 -192.853 342.358 -233.475 -959.949 PRESSAVG: 372900 596.782 119.949 2.48193 119.949 638.601 -111.634 0.960109 -104.932 -1185.24 GPRESSAVG: 372900 597.802 121.879 11.7343 121.715 642.987 -113.497 11.5767 -96.5334 -1199.44 ENERGY: 372900 6347.1492 12323.7629 5003.9595 246.0364 -113373.5990 1057.2520 2.1248 0.0000 35188.7154 -53204.5988 308.3016 -88393.3142 -53023.6643 309.3317 -12070.0998 169.4959 454973.7568 16.7152 13.7812 SMD 373000 -11.4008 -13.5447 5.05906 0 0 -236.997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 373000 -11652.7 4.41863 165.081 4.41863 -11630.1 -276.922 167.21 -267.89 -13311.4 GPRESSURE: 373000 598.448 -19.7433 3.51874 -91.2473 528.343 -267.484 170 -64.0294 -1287.83 PRESSAVG: 373000 541.956 57.3823 91.8953 57.3823 556.712 -105.443 93.0128 -94.8881 -1140.03 GPRESSAVG: 373000 537.531 71.7723 90.7272 41.0211 556.529 -90.1227 76.4852 -101.56 -1130.74 TIMING: 373000 CPU: 8656.13, 0.023268/step Wall: 8656.13, 0.023268/step, 36.3692 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 373000 6352.9033 12255.2977 5067.8770 245.4515 -113413.1890 1080.4161 0.8289 0.0000 35135.2060 -53275.2086 307.8328 -88410.4145 -53097.1739 308.5329 -12198.0575 -53.6787 454643.6742 -13.7874 -12.2282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 373000 WRITING COORDINATES TO DCD FILE AT STEP 373000 WRITING COORDINATES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART VELOCITIES SMD 373100 -11.1135 -13.2013 4.96548 0 0 -230.565 PRESSURE: 373100 -11821.5 119.218 -141.768 119.218 -11335.1 -376.796 -144.852 -372.029 -13129.5 GPRESSURE: 373100 614.48 83.9436 -41.401 105.72 736.161 -219.918 -100.918 -202.001 -1085.19 PRESSAVG: 373100 732.833 -43.2621 21.4107 -43.2621 519.886 -92.1794 22.9963 -84.9386 -1305.88 GPRESSAVG: 373100 734.276 -41.1555 27.1584 -38.2742 525.609 -102.679 28.6802 -83.6433 -1301.11 ENERGY: 373100 6406.5662 12219.7897 5022.0656 243.2154 -113807.4946 1408.6929 0.7863 0.0000 35253.7533 -53252.6250 308.8715 -88506.3784 -53074.5291 308.7569 -12095.3554 88.4845 453995.3889 -17.7203 -13.7405 SMD 373200 -10.674 -12.6439 4.77872 0 0 -217.658 PRESSURE: 373200 -11476.5 -167.465 49.7498 -167.465 -12199.8 -133.81 56.1599 -142.953 -13695.4 GPRESSURE: 373200 626.587 -212.031 40.8483 65.8625 337.592 1.5999 56.8596 -132.171 -1556.76 PRESSAVG: 373200 714.904 35.1521 19.4546 35.1521 440.373 -59.6414 20.2895 -60.4332 -1200.93 GPRESSAVG: 373200 719.751 26.8047 7.78802 55.0003 443.282 -58.5165 25.8293 -68.644 -1204.84 ENERGY: 373200 6224.2973 12263.2106 5039.1015 249.6883 -113680.8180 1175.0441 1.0591 0.0000 35358.6946 -53369.7225 309.7909 -88728.4171 -53177.8291 309.2735 -12457.2558 -197.5254 454890.5297 -15.2183 -13.9369 SMD 373300 -10.1635 -12.4428 4.65676 0 0 -209.254 PRESSURE: 373300 -11510.7 -668.786 208.529 -668.786 -11930.2 -346.913 207.603 -349.009 -13365.3 GPRESSURE: 373300 703.658 -376.846 262.093 -220.743 464.558 -239.876 126.366 -224.764 -1098.91 PRESSAVG: 373300 751.964 -99.0287 10.3698 -99.0287 458.575 -74.5252 12.7824 -79.3699 -1212.19 GPRESSAVG: 373300 745.474 -95.2237 22.8821 -105.793 466.068 -78.8027 5.91826 -80.498 -1210.46 ENERGY: 373300 6343.2876 12224.5213 5018.3818 279.5055 -113721.3116 1260.0823 0.3842 0.0000 35303.3744 -53291.7744 309.3062 -88595.1489 -53103.7450 309.2115 -12268.7369 23.1037 454710.9647 -0.5495 0.3619 SMD 373400 -10.6181 -12.1717 4.70902 0 0 -212.954 PRESSURE: 373400 -11851.9 40.2263 134.878 40.2263 -11725.4 -197.976 129.072 -202.434 -13885.6 GPRESSURE: 373400 419.232 264.426 130.668 379.424 458.36 -20.9605 266.257 -211.096 -1755.65 PRESSAVG: 373400 758.463 -29.0964 89.3396 -29.0964 515.053 -125.708 84.0606 -130.099 -1319.05 GPRESSAVG: 373400 760.578 -30.134 83.2951 -29.5655 505.718 -125.083 95.0806 -125.911 -1318.02 ENERGY: 373400 6343.6915 12360.6498 5156.6676 267.4648 -113502.4741 1155.3306 1.1660 0.0000 35016.0971 -53201.4067 306.7893 -88217.5038 -53017.1713 308.5825 -12487.6288 -292.6862 454296.3741 -15.1790 -17.2426 SMD 373500 -11.2359 -12.0383 4.67724 0 0 -210.816 PRESSURE: 373500 -10850.8 -248.831 -98.9286 -248.831 -11600 140.764 -98.3184 136.892 -13481.5 GPRESSURE: 373500 1201.82 -169.164 -122.968 -74.3536 995.007 -71.307 -20.4868 65.8506 -1284.81 PRESSAVG: 373500 775.696 -95.6365 35.4664 -95.6365 555.945 -59.5743 32.5052 -63.817 -1223.57 GPRESSAVG: 373500 775.075 -93.8385 41.2155 -99.2175 551.049 -60.0428 38.3874 -66.1107 -1218.69 ENERGY: 373500 6327.6643 12238.3393 5112.5991 235.9411 -113615.5714 1371.2950 0.1336 0.0000 35156.3174 -53173.2817 308.0178 -88329.5991 -52989.3955 309.1678 -11977.4605 304.0062 454293.9464 36.0248 35.8123 SMD 373600 -10.9694 -11.9243 5.02517 0 0 -235.059 PRESSURE: 373600 -11468.9 -103.505 -36.696 -103.505 -12204.3 244.94 -28.9838 240.409 -13561.5 GPRESSURE: 373600 603.008 -225.28 86.4191 -134.707 185.739 55.5081 184.606 98.2575 -1470.12 PRESSAVG: 373600 814.218 -143.03 68.2802 -143.03 432.261 -8.67556 74.0094 -14.0931 -1255.3 GPRESSAVG: 373600 817.617 -158.602 61.5751 -149.175 436.224 -15.0806 65.7709 -9.40275 -1267.59 ENERGY: 373600 6357.2896 12407.9982 5112.1307 248.6195 -113563.0992 1024.5206 0.7227 0.0000 35279.6967 -53132.1211 309.0988 -88411.8178 -52947.7150 308.9135 -12411.5492 -227.1258 454221.5236 -2.9397 -4.5845 SMD 373700 -10.7534 -12.0042 5.31533 0 0 -255.289 PRESSURE: 373700 -11049.8 -623.746 -123.351 -623.746 -11717 -224.581 -110.559 -236.932 -13109.8 GPRESSURE: 373700 1338.13 -441.867 168.084 -362.634 698.239 -347.555 -19.0902 -38.0404 -834.813 PRESSAVG: 373700 801.766 -124.185 -82.7037 -124.185 454.106 -9.47982 -75.626 -17.4632 -1307.96 GPRESSAVG: 373700 804.146 -116.357 -75.9245 -110.46 451.864 6.66635 -82.1824 -17.6231 -1302.13 ENERGY: 373700 6347.0141 12269.8529 5103.2110 246.4857 -113808.4726 1394.5116 1.4523 0.0000 35276.0200 -53169.9250 309.0665 -88445.9450 -52984.6271 309.4741 -11958.8607 400.5192 453801.2183 -17.3637 -15.3747 SMD 373800 -11.2824 -12.0694 5.24433 0 0 -250.425 PRESSURE: 373800 -11363 -56.3303 -67.0301 -56.3303 -11075.4 76.4945 -58.7911 71.3305 -13460.3 GPRESSURE: 373800 970.629 -16.0787 113.642 26.7721 998.97 57.7876 127.558 122.872 -1176.11 PRESSAVG: 373800 744.243 -205.3 64.7629 -205.3 599.247 -38.9603 76.0713 -46.6393 -1403.54 GPRESSAVG: 373800 750.465 -192.3 66.6175 -207.673 594.01 -36.4988 82.9123 -47.476 -1405.96 ENERGY: 373800 6325.1516 12239.1943 5128.0373 227.5392 -113729.0003 1325.0489 1.1326 0.0000 35380.4550 -53102.4412 309.9815 -88482.8962 -52924.2976 309.3649 -11966.2373 264.4973 453953.1069 -20.0177 -20.4969 SMD 373900 -11.3612 -12.1581 5.19855 0 0 -247.314 PRESSURE: 373900 -11691.2 -288.293 -21.1434 -288.293 -11506.2 -280.112 -10.6371 -292.672 -13602.7 GPRESSURE: 373900 789.2 42.8337 -14.4081 -243.435 854.278 -97.6365 -87.1436 -370.78 -1448.23 PRESSAVG: 373900 632.523 -153.11 159.773 -153.11 600.142 -16.9485 168.603 -26.0173 -1250.65 GPRESSAVG: 373900 623.275 -155.942 154.648 -164.465 619.111 -29.5974 156.031 -25.7911 -1247.76 ENERGY: 373900 6404.7431 12219.6451 5116.8325 255.3272 -113714.1349 1364.8254 0.9407 0.0000 35212.3186 -53139.5022 308.5084 -88351.8208 -52962.0330 309.8665 -12266.7124 65.0821 453249.0972 -5.9935 -1.7912 SMD 374000 -11.185 -12.0798 5.21894 0 0 -248.8 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 374000 -11353.2 66.6316 278.397 66.6316 -11814.3 -193.768 296.914 -200.329 -13439.3 GPRESSURE: 374000 911.951 104.915 269.706 -16.6912 622.218 54.4842 8.99831 -0.230848 -1169.86 PRESSAVG: 374000 670.936 -126.648 25.3078 -126.648 565.128 -134.689 39.7733 -142.593 -1265.18 GPRESSAVG: 374000 683.271 -134.099 22.3512 -119.527 558.051 -130.664 43.3943 -146.713 -1268.86 TIMING: 374000 CPU: 8679.45, 0.0233224/step Wall: 8679.45, 0.0233224/step, 36.4478 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 374000 6401.8773 12309.9323 5115.5944 244.3912 -113569.6237 1104.8479 1.2136 0.0000 35206.0068 -53185.7602 308.4531 -88391.7671 -53001.0827 309.7037 -12202.2808 121.4355 453394.2668 -9.7041 -9.1801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 374000 WRITING COORDINATES TO DCD FILE AT STEP 374000 WRITING COORDINATES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART VELOCITIES SMD 374100 -10.8193 -12.0097 4.75438 0 0 -216.593 PRESSURE: 374100 -12373.5 -9.44673 439.611 -9.44673 -12148.2 -169.634 455.42 -178.832 -14228.2 GPRESSURE: 374100 179.755 -295.531 315.925 -241.998 259.17 -184.622 257.127 -107.777 -1727.72 PRESSAVG: 374100 741.631 -49.2958 121.665 -49.2958 588.058 -31.1216 138.898 -36.0276 -1241.57 GPRESSAVG: 374100 736.049 -43.4515 126.788 -62.1682 580.365 -30.6788 136.351 -33.9732 -1233.11 ENERGY: 374100 6431.2245 12317.6733 5124.0781 237.9752 -113437.6442 1014.4975 1.1184 0.0000 35212.2443 -53098.8328 308.5078 -88311.0771 -52911.0368 309.5343 -12916.6176 -429.5978 453380.0423 29.3725 27.7685 SMD 374200 -10.7017 -12.5306 4.82262 0 0 -221.403 PRESSURE: 374200 -11453.2 -239.207 -83.0823 -239.207 -11459.2 179.494 -71.0047 173.372 -13110.6 GPRESSURE: 374200 853.232 -158.893 -238.204 -199.62 925.473 -36.5631 -142.329 -115.344 -940.582 PRESSAVG: 374200 598.935 -150.318 77.0849 -150.318 544.153 -146.223 92.1293 -156.682 -1190.41 GPRESSAVG: 374200 588.187 -149.037 74.2871 -136.987 547.438 -150.443 94.5449 -160.364 -1203.38 ENERGY: 374200 6415.5889 12392.6383 5070.1380 231.6598 -113554.8961 1276.7353 0.6329 0.0000 35184.4880 -52983.0150 308.2646 -88167.5030 -52807.3490 309.4992 -12007.6681 279.3744 453096.7362 -15.7752 -22.5837 SMD 374300 -10.9817 -13.0387 4.96385 0 0 -231.285 PRESSURE: 374300 -11957.5 -173.83 276.443 -173.83 -11184.9 -599.889 285.077 -598.566 -13612 GPRESSURE: 374300 267.717 -135.832 185.33 18.5543 755.716 -337.972 208.646 -278.166 -1384.48 PRESSAVG: 374300 569.409 -136.908 91.5958 -136.908 708.713 -192.643 101.78 -196.495 -1284.08 GPRESSAVG: 374300 576.489 -142.33 98.9297 -130.952 697.077 -183.546 108.332 -190.518 -1276.46 ENERGY: 374300 6347.8466 12369.0057 5023.8783 263.2521 -113433.5536 1016.6946 0.2826 0.0000 35336.3578 -53076.2360 309.5952 -88412.5938 -52892.9193 310.0673 -12251.4505 -120.3485 453489.3779 -1.9870 -0.9650 SMD 374400 -10.913 -12.8887 4.92089 0 0 -228.37 PRESSURE: 374400 -12060.3 -695.933 133.985 -695.933 -12319.5 -419.974 139.592 -418.096 -13948.2 GPRESSURE: 374400 153.302 -717.004 156.638 -711.433 -72.8977 -153.112 291.07 -17.6308 -1768.87 PRESSAVG: 374400 680.571 -183.268 94.3268 -183.268 631.993 -120.098 100.576 -119.492 -1310.07 GPRESSAVG: 374400 682.968 -180.759 92.9524 -179.127 640.273 -120.918 99.8702 -119.074 -1317.16 ENERGY: 374400 6351.6742 12363.7075 5085.6151 255.4479 -113434.9054 938.6740 0.2608 0.0000 35328.7612 -53110.7648 309.5286 -88439.5260 -52922.7855 310.0048 -12775.9920 -562.8220 454044.4721 0.8318 2.0254 SMD 374500 -10.5551 -12.392 4.71681 0 0 -214.26 PRESSURE: 374500 -10837.3 -295.748 128.055 -295.748 -10910.8 -286.13 134.368 -285.955 -12898.8 GPRESSURE: 374500 1200.51 -149.021 263.39 -73.9089 1244.91 -58.367 152.8 -99.9047 -651.419 PRESSAVG: 374500 567.988 -141.998 54.9812 -141.998 516.361 -90.6403 62.3559 -86.7596 -1102.54 GPRESSAVG: 374500 568.658 -145.848 65.8719 -146.384 519.826 -86.7937 57.8855 -87.6796 -1100.39 ENERGY: 374500 6299.3744 12305.6262 5107.6669 248.2430 -113562.8455 1268.0867 0.2823 0.0000 35154.9471 -53178.6189 308.0058 -88333.5660 -52991.1000 309.2546 -11548.9294 597.9976 452818.3696 -6.0642 -3.9684 SMD 374600 -10.7598 -12.4255 4.72073 0 0 -214.602 PRESSURE: 374600 -11848.5 -622.782 132.126 -622.782 -11943 14.5008 137.296 21.133 -13101.1 GPRESSURE: 374600 494.73 -331.988 114.775 -514.787 873.483 -16.5853 249.548 15.2799 -962.236 PRESSAVG: 374600 595.208 -103.348 65.4641 -103.348 524.272 -108.692 71.2388 -104.497 -1169.81 GPRESSAVG: 374600 598.883 -96.9483 54.8683 -105.421 522.91 -118.977 74.4077 -103.147 -1162.72 ENERGY: 374600 6402.9113 12237.1635 5105.1958 248.1643 -113707.4784 1136.4912 0.7899 0.0000 35383.3954 -53193.3671 310.0073 -88576.7624 -53008.9073 309.0602 -12297.5264 135.3260 451827.7642 -16.7757 -13.6406 SMD 374700 -10.7992 -12.4989 4.76349 0 0 -217.642 PRESSURE: 374700 -12287.2 -467.563 -99.9705 -467.563 -12452.5 -390.746 -93.1608 -379.824 -13706.3 GPRESSURE: 374700 141.593 -340.84 -18.9459 -328.542 216.536 -364.49 22.8372 -121.578 -1302.76 PRESSAVG: 374700 634.715 -212.913 -6.02269 -212.913 556.378 -103.893 -1.34986 -93.5807 -1101.91 GPRESSAVG: 374700 625.704 -218.485 0.0757434 -210.207 552.169 -98.4884 -4.78998 -98.9869 -1095.47 ENERGY: 374700 6415.9137 12265.9173 5066.0649 266.8301 -113386.9768 852.6965 0.8253 0.0000 35315.5075 -53203.2216 309.4125 -88518.7291 -53021.1125 309.0465 -12815.3341 -314.8783 453259.5894 29.7281 27.4693 SMD 374800 -10.877 -12.1224 4.78478 0 0 -219.191 PRESSURE: 374800 -11600.1 -250.681 35.86 -250.681 -11069.7 -42.5689 45.6384 -32.4076 -13315.8 GPRESSURE: 374800 1152.91 -123.566 94.2554 -68.9247 1326.8 -89.291 104.133 -105.968 -1022.02 PRESSAVG: 374800 526.45 -105.783 110.577 -105.783 590.016 -122.138 118.415 -108.484 -1151.52 GPRESSAVG: 374800 531.506 -105.147 98.5147 -112.853 597.989 -120.109 124.568 -96.0393 -1159.68 ENERGY: 374800 6454.4644 12203.7753 5150.5672 238.0228 -113504.2792 1178.2958 1.3074 0.0000 35154.2336 -53123.6127 307.9995 -88277.8462 -52946.9725 308.9278 -11995.1670 485.8952 453244.9236 -11.6842 -10.0617 SMD 374900 -11.3537 -12.4039 5.01143 0 0 -235.008 PRESSURE: 374900 -12379.5 -522.677 121.949 -522.677 -12228.3 114.661 133.903 122.023 -13923.9 GPRESSURE: 374900 86.5808 -422.386 203.416 -152.074 -87.4525 58.0995 336.007 25.1839 -1726.82 PRESSAVG: 374900 583.289 -144.683 184.122 -144.683 679.37 -200.072 193.696 -187.767 -1187.19 GPRESSAVG: 374900 577.948 -148.206 197.871 -139.383 677.379 -197.861 180.377 -195.186 -1191.59 ENERGY: 374900 6511.6900 12259.4031 5070.9028 276.8730 -113539.9507 908.2643 1.2626 0.0000 35435.3372 -53076.2178 310.4624 -88511.5549 -52896.8053 309.7061 -12843.8868 -575.8960 454166.9174 25.1583 21.2454 SMD 375000 -11.3905 -12.4976 5.05981 0 0 -238.439 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 375000 -11925 -619.301 319.069 -619.301 -12147.9 -89.6059 330.553 -73.8525 -14020.7 GPRESSURE: 375000 213.539 -475.327 83.8757 -265.947 183.839 115.814 212.29 130.66 -1630.37 PRESSAVG: 375000 677.732 -147.037 117.595 -147.037 639.757 8.33876 130.415 18.2072 -1213.25 GPRESSAVG: 375000 671.625 -156.072 110.447 -151.665 636.102 2.14786 129.472 12.425 -1216.81 TIMING: 375000 CPU: 8702.67, 0.0232123/step Wall: 8702.67, 0.0232123/step, 36.2692 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 375000 6480.8803 12318.7810 5072.6132 255.3479 -113582.1716 988.6567 1.6148 0.0000 35351.8780 -53112.3996 309.7312 -88464.2776 -52926.5889 310.3695 -12697.8482 -410.9967 453571.5621 34.7460 30.3059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 WRITING COORDINATES TO DCD FILE AT STEP 375000 WRITING COORDINATES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART VELOCITIES SMD 375100 -11.0137 -12.3487 4.81083 0 0 -221.21 PRESSURE: 375100 -11170.4 -5.37006 362.879 -5.37006 -12054.2 -280.61 371.404 -270.499 -13411.4 GPRESSURE: 375100 754.527 -19.9262 162.963 -97.3708 320.159 29.3041 202.001 88.0163 -1110.07 PRESSAVG: 375100 717.965 -39.7623 131.162 -39.7623 584.073 102.114 140.04 115.134 -1272.42 GPRESSAVG: 375100 723.863 -25.9585 130.015 -31.6136 583.389 96.798 142.493 111.678 -1268.62 ENERGY: 375100 6405.7210 12301.3342 5046.1251 249.6024 -113372.0226 1005.2279 1.6946 0.0000 35345.5615 -53016.7559 309.6758 -88362.3174 -52827.7373 309.5256 -12211.9636 -11.7951 453740.4404 9.8710 12.8777 SMD 375200 -10.6604 -12.6545 4.91323 0 0 -228.394 PRESSURE: 375200 -11376.9 306.3 275.713 306.3 -12072 208.239 287.714 213.277 -13512.7 GPRESSURE: 375200 704.895 93.3149 -49.4622 46.8727 186.074 175.821 116.616 130.959 -1550.07 PRESSAVG: 375200 706.146 -27.8591 79.5767 -27.8591 531.468 111.789 90.2344 120.682 -1289.78 GPRESSAVG: 375200 710.351 -32.3669 89.4555 -35.8628 524.895 115.928 94.0704 126.029 -1285.76 ENERGY: 375200 6368.7067 12192.3884 5030.9585 252.0276 -113211.6182 818.8412 1.4154 0.0000 35506.1550 -53041.1254 311.0828 -88547.2804 -52859.0237 309.8054 -12320.5670 -219.7018 454540.7718 -17.3887 -16.8389 SMD 375300 -10.6185 -12.4859 4.92868 0 0 -229.536 PRESSURE: 375300 -12115.7 -282.83 287.779 -282.83 -11739.4 72.1579 293.325 81.1272 -13557.1 GPRESSURE: 375300 335.23 -126.001 175.34 -290.913 549.997 127.095 106.637 -29.1018 -1717.57 PRESSAVG: 375300 746.098 22.448 150.401 22.448 499.177 34.4503 158.697 38.9521 -1232.81 GPRESSAVG: 375300 752.477 18.1428 138.816 20.0326 498.196 34.8274 160.837 36.4955 -1239.34 ENERGY: 375300 6341.7489 12434.3528 5096.5335 249.9037 -113462.2160 1122.0483 1.6325 0.0000 35168.6327 -53047.3636 308.1257 -88215.9963 -52862.3546 309.8430 -12470.7128 -277.4464 453687.1451 4.1554 3.7783 SMD 375400 -10.4944 -12.3961 5.2555 0 0 -252.313 PRESSURE: 375400 -11328.1 240.882 449.921 240.882 -11824.5 -242.692 460.619 -238.773 -12770.4 GPRESSURE: 375400 1069.5 65.3293 163.631 216.165 576.112 -85.8375 367.714 -94.4489 -808.73 PRESSAVG: 375400 712.06 2.59234 109.675 2.59234 414.03 -115.537 119.422 -110.56 -1144.17 GPRESSAVG: 375400 706.19 13.1177 117.656 0.493363 422.785 -118.251 119.41 -99.8483 -1138.62 ENERGY: 375400 6401.7504 12263.6035 5064.4118 246.3317 -113636.7679 1280.1782 0.7360 0.0000 35303.3105 -53076.4457 309.3056 -88379.7562 -52896.0651 309.9547 -11974.3339 278.9596 453245.4979 -6.0258 -3.2136 SMD 375500 -10.4555 -12.9078 5.06978 0 0 -239.479 PRESSURE: 375500 -11644.2 -31.703 366.919 -31.703 -11968.5 -283.815 379.28 -277.482 -13693.7 GPRESSURE: 375500 389.906 186.086 295.739 48.6854 132.588 -134.919 163.548 102.629 -1530.92 PRESSAVG: 375500 744.491 -8.18157 34.198 -8.18157 465.461 -193.174 48.2095 -186.058 -1166.97 GPRESSAVG: 375500 733.443 -15.4089 25.4599 -1.0382 463.776 -189.767 53.4546 -185.798 -1163.1 ENERGY: 375500 6253.7658 12370.1332 5040.5301 262.0286 -113607.4720 1045.7662 1.1849 0.0000 35520.0920 -53113.9713 311.2050 -88634.0633 -52920.9049 309.9065 -12435.4594 -336.1413 453757.5178 14.3279 11.3724 SMD 375600 -10.5141 -13.3312 5.1049 0 0 -241.988 PRESSURE: 375600 -11748.2 -15.1272 79.8472 -15.1272 -11972.8 -338.845 98.4511 -333.98 -13019.4 GPRESSURE: 375600 839.259 -57.0607 13.7719 -66.115 287.669 -164.841 97.8025 -73.2446 -932.074 PRESSAVG: 375600 783.638 -57.6252 45.3724 -57.6252 476.974 -3.21952 60.9632 1.19364 -1265.83 GPRESSAVG: 375600 794.156 -55.7955 46.6618 -62.2275 483.853 -8.66939 54.0491 -15.2203 -1267.13 ENERGY: 375600 6453.8377 12257.2471 5098.1236 234.3428 -113760.1639 1111.3478 1.0299 0.0000 35465.0600 -53139.1750 310.7228 -88604.2350 -52955.0855 310.2622 -12246.7900 64.9514 452202.7276 -1.7394 3.6281 SMD 375700 -10.9959 -13.3305 4.92128 0 0 -229.3 PRESSURE: 375700 -11854.3 5.41555 -19.6295 5.41555 -12162.1 -31.5627 -6.36799 -16.9776 -13651.8 GPRESSURE: 375700 780.019 143.211 -80.9062 75.9394 328.056 165.228 163.012 69.3796 -1522.91 PRESSAVG: 375700 834.541 -11.3845 171.623 -11.3845 394.979 2.02996 188.969 12.6857 -1155.27 GPRESSAVG: 375700 838.146 -17.4209 175.612 -5.71605 387.625 2.48702 194.235 20.0239 -1156.04 ENERGY: 375700 6335.3710 12312.8063 5112.3415 235.5126 -113512.7875 924.7582 1.5486 0.0000 35446.6830 -53143.7663 310.5618 -88590.4493 -52955.5214 310.3486 -12556.0752 -138.2772 453021.9865 24.7513 23.2425 SMD 375800 -10.7706 -13.2741 5.11802 0 0 -243.039 PRESSURE: 375800 -11779.1 0.220224 305.673 0.220224 -11997.5 -226.17 321.951 -216.169 -13646.1 GPRESSURE: 375800 478.552 90.4366 223.918 15.7826 507.399 -121.559 193.446 -58.0328 -1395.2 PRESSAVG: 375800 751.371 95.0583 196.457 95.0583 465.705 -98.934 208.442 -87.1232 -1246.57 GPRESSAVG: 375800 748.776 100.531 197.55 96.1892 460.043 -97.159 199.34 -76.0925 -1249.29 ENERGY: 375800 6477.1151 12257.9236 5101.3806 245.8640 -113674.8113 1318.5227 1.7711 0.0000 35052.8989 -53219.3353 307.1117 -88272.2342 -53036.9707 309.3124 -12474.2350 -136.4173 453627.3229 -9.8298 -13.4911 SMD 375900 -10.3079 -13.0255 5.10752 0 0 -242.379 PRESSURE: 375900 -11295.7 187.25 323.523 187.25 -12065.3 -326.894 339.617 -323.086 -13740.9 GPRESSURE: 375900 865.457 235.115 265.357 178.153 430.769 -168.887 305.454 -185.812 -1423.42 PRESSAVG: 375900 788.585 44.1578 148.214 44.1578 385.587 -21.4346 164.463 -15.3989 -1132.17 GPRESSAVG: 375900 783.095 50.6545 145.634 30.0608 390.671 -14.8751 167.571 -27.0842 -1134.36 ENERGY: 375900 6430.2108 12295.6754 5082.5604 253.0114 -113533.7027 1050.6434 2.3065 0.0000 35236.2981 -53182.9968 308.7185 -88419.2949 -52995.8776 309.2581 -12367.3367 -42.3995 454392.4528 14.0004 13.1365 SMD 376000 -10.2396 -12.9624 5.0301 0 0 -237.069 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 376000 WRITING COORDINATES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 376000 -10831.8 -119.423 260.329 -119.423 -10770.1 -393.966 267.983 -392.401 -13098.1 GPRESSURE: 376000 1068.24 4.3965 286.328 69.6374 1331.24 -108.89 343.767 -236.043 -896.33 PRESSAVG: 376000 718.487 -9.19073 162.541 -9.19073 557.427 7.86642 176.304 10.0838 -1314.14 GPRESSAVG: 376000 719.244 -27.6861 170.19 -3.6359 560.844 2.54435 183.491 9.13972 -1316.51 TIMING: 376000 CPU: 8725.83, 0.0231633/step Wall: 8725.83, 0.0231633/step, 36.1863 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 376000 6411.2438 12200.5861 5067.2464 276.5054 -113771.4648 1279.7776 0.8820 0.0000 35209.1884 -53326.0350 308.4810 -88535.2235 -53139.8161 308.7494 -11566.6547 501.0506 453426.1826 -12.7427 -12.1410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 376000 SMD 376100 -10.1501 -12.7377 5.52168 0 0 -271.293 PRESSURE: 376100 -10937.8 -371.206 53.3453 -371.206 -11333.3 -361.237 53.1463 -351.741 -13800 GPRESSURE: 376100 866.796 -251.155 196.323 -202.776 493.857 -6.52639 158.768 -169.464 -1402.79 PRESSAVG: 376100 702.156 -43.303 275.189 -43.303 567.813 -58.1128 275.083 -50.8601 -1214.42 GPRESSAVG: 376100 710.241 -42.1905 271.055 -31.2104 563.15 -55.9048 255.685 -44.2762 -1204.74 ENERGY: 376100 6412.6069 12196.1940 5071.4079 235.1502 -113479.6914 1081.2954 1.0521 0.0000 35202.4254 -53279.5594 308.4218 -88481.9847 -53089.2008 309.5888 -12023.6632 -14.0457 453114.1594 18.5145 22.8822 SMD 376200 -10.1346 -12.881 5.30261 0 0 -256.142 PRESSURE: 376200 -11624.7 40.1934 256.881 40.1934 -12000.7 -691.669 264.359 -691.562 -13515.6 GPRESSURE: 376200 636 -227.754 316.657 -201.554 206.694 -309.54 181.298 -414.218 -1270.2 PRESSAVG: 376200 642.468 -43.5812 291.404 -43.5812 476.554 -15.3043 296.23 -7.62138 -1156.9 GPRESSAVG: 376200 647.196 -37.6592 289.937 -49.5024 480.757 -14.1543 304.343 -15.7604 -1162.44 ENERGY: 376200 6370.2004 12278.9204 5086.0669 238.9665 -113496.6953 1037.9240 1.1568 0.0000 35235.5257 -53247.9345 308.7118 -88483.4602 -53061.4822 309.2986 -12380.3345 -142.5024 453864.4090 -12.6249 -11.4957 LDB: ============= START OF LOAD BALANCING ============== 8774.85 LDB: ============== END OF LOAD BALANCING =============== 8774.85 SMD 376300 -10.3795 -12.8319 5.17216 0 0 -247.148 PRESSURE: 376300 -10946.5 220.214 -116.874 220.214 -11533.7 -211.435 -107.892 -214.486 -12996.1 GPRESSURE: 376300 1363.95 -36.4425 -217.796 -18.1532 863.919 -279.342 156.333 -101.932 -797.818 PRESSAVG: 376300 783.659 -18.8352 158.6 -18.8352 406.5 -3.01477 166.909 -4.52582 -1217.92 GPRESSAVG: 376300 787.01 -23.5469 157.412 -18.1344 411.022 -14.8589 167.552 0.710019 -1222.22 ENERGY: 376300 6364.3006 12274.6349 5029.2643 236.3467 -113537.3560 1060.0094 1.0487 0.0000 35336.2401 -53235.5113 309.5942 -88571.7514 -53040.6755 309.3575 -11825.4357 476.6833 453933.3578 -9.2531 -8.0638 LDB: ============= START OF LOAD BALANCING ============== 8777.17 LDB: TIME 8777.17 LOAD: AVG 1.53566 MAX 1.57454 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25405 LDB: TIME 8777.17 LOAD: AVG 1.53566 MAX 1.57454 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25405 LDB: ============== END OF LOAD BALANCING =============== 8777.17 SMD 376400 -10.7487 -12.8106 5.03779 0 0 -237.881 PRESSURE: 376400 -11711.9 -291.946 510.998 -291.946 -12091.2 9.84548 516.218 7.21508 -13585.4 GPRESSURE: 376400 506.26 -356.747 139.015 -289.059 285.704 86.9402 337.293 -28.4902 -1407.67 PRESSAVG: 376400 769.85 -47.3177 127.012 -47.3177 445.62 -94.9087 135.367 -96.901 -1181.48 GPRESSAVG: 376400 755.566 -41.16 126.246 -48.6138 443.625 -84.596 136.244 -95.9779 -1179.42 ENERGY: 376400 6533.4636 12148.8209 5067.0080 276.8287 -113633.3437 1298.1114 1.2011 0.0000 35073.6459 -53234.2643 307.2935 -88307.9101 -53053.6119 308.7676 -12462.8330 -205.2357 454152.9092 11.3314 6.5902 SMD 376500 -11.0731 -12.9842 4.76581 0 0 -219.054 PRESSURE: 376500 -11672.3 28.9272 324.66 28.9272 -11885.3 -236.169 339.27 -254.683 -13166.1 GPRESSURE: 376500 810.189 -64.4496 202.157 -88.8241 624.641 -123.985 350.066 6.98106 -992.086 PRESSAVG: 376500 706.116 -22.9978 141.337 -22.9978 459.621 -44.4291 150.042 -54.3532 -1201.23 GPRESSAVG: 376500 711.809 -3.74398 138.78 -31.0129 451.843 -39.9619 141.641 -56.4317 -1198.16 ENERGY: 376500 6475.3382 12334.0102 5082.0706 269.9345 -113503.2721 1229.0095 1.9361 0.0000 34917.4372 -53193.5358 305.9249 -88110.9730 -53010.5991 308.5277 -12241.2244 147.5814 453991.4894 -11.8304 -11.5038 SMD 376600 -10.738 -13.2832 4.79913 0 0 -221.438 PRESSURE: 376600 -12664.2 97.3458 155.22 97.3458 -12144.2 -411.675 176.139 -426.573 -13705.8 GPRESSURE: 376600 166.55 -8.46108 207.136 49.7254 213.964 -202.215 276.464 -329.473 -1518.69 PRESSAVG: 376600 660.119 -28.2 81.487 -28.2 442.626 -130.922 98.6218 -147.948 -1061.11 GPRESSAVG: 376600 660.339 -41.5678 93.546 -23.3942 448.307 -140.625 106.997 -137.705 -1074.84 ENERGY: 376600 6488.1553 12195.8783 5117.2832 233.7346 -113648.3936 1137.8753 1.8827 0.0000 35301.1236 -53172.4604 309.2865 -88473.5840 -52982.4662 308.9711 -12838.0680 -379.3922 454731.0164 13.8796 11.2696 SMD 376700 -10.7559 -13.314 4.81194 0 0 -222.398 PRESSURE: 376700 -11323.8 243.73 393.906 243.73 -11944.2 -643.67 419.502 -659.458 -13421.5 GPRESSURE: 376700 799.13 168.169 327.097 87.82 356.386 -372.355 396.499 -273.093 -1432.79 PRESSAVG: 376700 741.232 -35.8004 22.201 -35.8004 485.689 -149.2 46.792 -165.778 -1166.93 GPRESSAVG: 376700 739.455 -50.4847 20.6716 -34.7615 479.871 -152.498 53.8932 -167.952 -1159.13 ENERGY: 376700 6407.1464 12270.9691 5073.4090 235.4192 -113670.6196 1165.2349 2.4823 0.0000 35221.0615 -53294.8973 308.5850 -88515.9588 -53103.9897 309.1913 -12229.8321 -92.4258 454198.8168 19.9957 20.0639 SMD 376800 -11.0075 -13.0194 4.81916 0 0 -222.969 PRESSURE: 376800 -11520.9 -169.005 187.577 -169.005 -11366.5 -773.988 210.482 -794.928 -13003.4 GPRESSURE: 376800 690.687 -294.903 43.6992 -282.692 655.195 -369.125 32.0012 -384.544 -704.69 PRESSAVG: 376800 832.31 -54.418 -19.5753 -54.418 502.018 -134.853 4.77238 -150.896 -1154.67 GPRESSAVG: 376800 825.371 -48.6976 -24.7619 -60.5294 499.441 -129.667 -7.96076 -148.838 -1143.11 ENERGY: 376800 6330.5956 12240.9814 5052.8788 246.6590 -113807.9040 1294.2556 2.4710 0.0000 35369.1553 -53270.9073 309.8825 -88640.0626 -53077.3363 308.8765 -11963.5855 213.7307 453618.1013 59.8849 60.5686 SMD 376900 -11.0951 -12.9209 5.23544 0 0 -251.961 PRESSURE: 376900 -11532.1 -240.002 163.211 -240.002 -11882.9 -184.989 179.567 -210.317 -12645.9 GPRESSURE: 376900 809.966 -314.682 75.1249 -223.226 277.776 30.7484 151.065 4.96119 -645.755 PRESSAVG: 376900 641.638 -33.4865 60.0825 -33.4865 304.397 -68.0047 81.4363 -93.1079 -1115.75 GPRESSAVG: 376900 643.552 -31.6435 54.6642 -28.0044 315.943 -64.6956 90.4274 -106.487 -1118.88 ENERGY: 376900 6388.7735 12172.5953 5032.3050 246.4055 -113821.0652 1414.3362 2.6334 0.0000 35224.2968 -53339.7193 308.6134 -88564.0161 -53153.5996 309.5527 -12020.3105 147.3290 454369.3503 -56.5715 -53.1277 SMD 377000 -11.0959 -12.2465 5.09824 0 0 -242.498 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 377000 -11423.9 521.75 329.293 521.75 -11939.6 -508.31 346.425 -534.745 -13214.2 GPRESSURE: 377000 935.529 359.245 147.923 314.507 313.359 -457.984 120.25 -251.244 -1188.35 PRESSAVG: 377000 611.217 -41.8625 103.927 -41.8625 396.691 -160.513 122.147 -185.29 -1119.71 GPRESSAVG: 377000 611.504 -34.716 107.832 -49.0991 389.053 -168.598 113.703 -170.219 -1117.26 TIMING: 377000 CPU: 8748.97, 0.0231393/step Wall: 8748.97, 0.0231393/step, 36.1423 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 377000 6399.9299 12099.1844 5061.3610 239.8543 -113716.2285 1286.9701 4.4621 0.0000 35306.1670 -53318.2997 309.3307 -88624.4667 -53132.3111 308.2601 -12192.5804 20.1781 455393.6317 -37.2670 -38.9002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 377000 WRITING COORDINATES TO DCD FILE AT STEP 377000 WRITING COORDINATES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART VELOCITIES SMD 377100 -11.4403 -11.9045 5.07687 0 0 -241.083 PRESSURE: 377100 -11873 -227.357 399.872 -227.357 -11622 -168.82 408.258 -197.808 -13419.9 GPRESSURE: 377100 458.804 -228.968 227.87 -306.71 634.522 -156.195 301.084 -176.431 -1406.49 PRESSAVG: 377100 563.825 -83.8249 189.226 -83.8249 443.652 -138.366 204.091 -165.91 -989.133 GPRESSAVG: 377100 569.439 -93.5884 195.107 -75.61 444.107 -125.108 211.626 -171.228 -998.248 ENERGY: 377100 6431.0970 12452.5167 5103.4407 251.4912 -113650.8632 1129.0894 3.2652 0.0000 34993.7972 -53286.1656 306.5939 -88279.9628 -53101.3298 308.2726 -12304.9707 -104.3876 455159.2086 6.1144 5.0993 SMD 377200 -11.7368 -12.1024 5.28981 0 0 -255.947 PRESSURE: 377200 -11871.2 107.815 402.324 107.815 -12411.3 -292.572 408.723 -314.103 -13451.6 GPRESSURE: 377200 302.018 36.5497 315.044 98.3268 212.127 -41.0802 281.069 -151.211 -1211.84 PRESSAVG: 377200 620.372 -177.883 180.735 -177.883 490.796 -125.717 185.999 -152 -1173.09 GPRESSAVG: 377200 619.448 -175.588 178.533 -177.736 503.139 -134.584 170.872 -150.413 -1180.94 ENERGY: 377200 6505.6670 12228.0022 5022.3948 252.6294 -113848.9376 1179.5297 1.3477 0.0000 35268.8319 -53390.5347 309.0036 -88659.3667 -53203.5162 308.8323 -12578.0338 -232.5652 454976.7780 -20.6419 -19.4501 SMD 377300 -11.8551 -11.7521 5.6254 0 0 -279.333 PRESSURE: 377300 -11249.5 -245.397 308.444 -245.397 -11886.5 -222.245 316.958 -234.844 -13370.8 GPRESSURE: 377300 856.866 -20.0318 424.762 112.715 491.665 -139.354 432.964 64.5846 -1222.07 PRESSAVG: 377300 819.003 -111.209 172.92 -111.209 411.867 -70.5255 181.364 -87.6303 -1163.21 GPRESSAVG: 377300 808.424 -98.0161 175.427 -116.397 404.012 -74.6183 191.079 -96.0739 -1149.9 ENERGY: 377300 6391.7365 12172.3344 5078.8085 261.4228 -113875.5000 1330.3955 2.1895 0.0000 35328.7846 -53309.8281 309.5288 -88638.6127 -53120.4313 309.5204 -12168.9366 42.1545 455380.4728 22.5521 20.8461 SMD 377400 -11.7897 -12.0318 5.068 0 0 -240.675 PRESSURE: 377400 -11733.1 -376.203 -591.326 -376.203 -11779 246.641 -581.779 227.331 -13184.7 GPRESSURE: 377400 834.062 -183.977 -493.376 -195.137 620.076 108.05 -530.053 263.149 -938.476 PRESSAVG: 377400 742.258 -119.83 53.5223 -119.83 478.356 -125.787 62.4314 -142.08 -1195.5 GPRESSAVG: 377400 751.606 -122.499 46.5263 -118.803 474.276 -126.056 69.8313 -140.728 -1204.15 ENERGY: 377400 6438.9263 12226.4368 5044.2877 260.6166 -113707.9309 1341.3006 1.4565 0.0000 35100.9933 -53293.9132 307.5331 -88394.9065 -53106.1378 308.4662 -12232.2655 171.8872 455651.1281 8.3715 7.2433 SMD 377500 -11.4923 -12.5892 4.87959 0 0 -227.654 PRESSURE: 377500 -11494.1 -378.416 81.1197 -378.416 -11947 224.343 94.9038 215.837 -13006.8 GPRESSURE: 377500 796.522 -257.984 -7.62949 -219.824 546.323 172.002 -25.6739 113.637 -1149.85 PRESSAVG: 377500 650.491 -87.2401 87.2478 -87.2401 461.079 31.6096 98.9867 18.8881 -1151.64 GPRESSAVG: 377500 645.084 -89.7572 83.2936 -98.5737 459.817 33.1122 93.0379 8.69486 -1152.71 ENERGY: 377500 6416.2320 12265.7261 5042.6240 240.4822 -113737.5789 1269.9722 1.1466 0.0000 35202.7870 -53298.6087 308.4249 -88501.3958 -53115.8684 308.1787 -12149.2670 64.3317 455614.7381 -13.3548 -15.9369 SMD 377600 -11.1642 -12.6547 5.25971 0 0 -254.134 PRESSURE: 377600 -12133.2 -519.335 -0.360522 -519.335 -11834.9 60.7156 7.76913 51.6596 -13240.2 GPRESSURE: 377600 372.043 -93.0446 -157.525 -191.132 574.494 19.0935 -143.455 184.101 -1215.38 PRESSAVG: 377600 698.411 -144.881 19.7526 -144.881 390.483 -70.1952 31.2862 -76.9354 -1183.92 GPRESSAVG: 377600 701.462 -146.601 24.1069 -141.421 396.928 -71.9354 31.9404 -69.5435 -1175.39 ENERGY: 377600 6335.2629 12197.6216 5101.6202 237.1100 -113742.7580 1275.1807 1.9711 0.0000 35256.1680 -53337.8236 308.8926 -88593.9917 -53143.4715 308.6062 -12402.7457 -89.6134 455365.5969 -31.6751 -25.6666 SMD 377700 -11.02 -13.1167 5.15695 0 0 -247.064 PRESSURE: 377700 -12111.1 188.127 -159.043 188.127 -11423.3 418.499 -140.707 410.536 -12848.4 GPRESSURE: 377700 470.464 -33.9416 -116.082 208.678 913.331 159.531 -225.897 354.463 -1182.25 PRESSAVG: 377700 558.195 -28.7991 51.7366 -28.7991 494.135 -83.9066 64.6778 -93.9899 -1049.24 GPRESSAVG: 377700 561.392 -39.557 54.6285 -22.4513 488.697 -73.422 66.645 -88.6685 -1058.16 ENERGY: 377700 6374.3091 12289.1714 5093.2576 248.6134 -113494.6715 1219.6661 2.6193 0.0000 34983.9910 -53283.0436 306.5080 -88267.0346 -53093.1451 307.7808 -12127.5943 67.1804 454940.5935 1.0283 -2.6904 SMD 377800 -11.2391 -12.6233 4.73681 0 0 -217.943 PRESSURE: 377800 -11394.3 -1.16598 137.757 -1.16598 -11726.2 318.778 148.872 304.096 -13005.9 GPRESSURE: 377800 671.624 -271.115 153.019 -116.046 640.663 30.3492 112.322 53.7112 -1004.35 PRESSAVG: 377800 599.51 -110.024 -18.032 -110.024 529.309 13.6196 -1.22703 -0.252883 -1143.27 GPRESSAVG: 377800 598.691 -106.083 -10.8506 -105.406 528.211 10.1494 6.56141 -3.54177 -1144.81 ENERGY: 377800 6299.1040 12322.2649 5115.1504 240.9959 -113478.5075 1175.2322 1.9667 0.0000 35131.0767 -53192.7167 307.7966 -88323.7934 -53010.8463 309.0156 -12042.1376 102.6471 454399.7903 -4.8180 -5.9688 SMD 377900 -10.8394 -12.4849 4.79836 0 0 -222.288 PRESSURE: 377900 -10585.3 -220.044 122.1 -220.044 -11791.6 40.2263 127.781 21.5054 -12670.9 GPRESSURE: 377900 1486.42 17.9759 256.038 -144.437 578.132 -74.2762 124.074 -51.795 -616.769 PRESSAVG: 377900 748.8 -28.3361 72.3103 -28.3361 483.078 -44.8311 79.8572 -61.9043 -1226.84 GPRESSAVG: 377900 745.21 -28.3862 56.309 -32.1523 488.948 -49.6205 69.6284 -65.4572 -1219.35 ENERGY: 377900 6440.8476 12222.6519 5058.5526 244.5364 -113802.3570 1529.7603 2.5005 0.0000 35095.0271 -53208.4807 307.4808 -88303.5078 -53025.2564 308.9309 -11682.5952 482.5951 454223.8300 1.6779 4.9355 SMD 378000 -11.3375 -12.4907 4.65078 0 0 -212.104 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 378000 -11259.1 -174.569 115.658 -174.569 -12041.1 -221.112 121.787 -228.597 -12860.6 GPRESSURE: 378000 1074.35 -159.287 30.4992 84.3774 344.669 -375.519 45.947 -207.272 -878.157 PRESSAVG: 378000 734.063 -117.305 60.8032 -117.305 449.986 -117.81 65.1215 -133.098 -1157.2 GPRESSAVG: 378000 735.605 -113.512 70.0863 -117.816 449.545 -124.115 64.207 -126.068 -1160.17 TIMING: 378000 CPU: 8772.25, 0.0232794/step Wall: 8772.25, 0.0232794/step, 36.3547 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 378000 6374.3895 12346.8093 5065.4862 249.1079 -113630.6604 1152.9526 0.4708 0.0000 35290.7759 -53150.6682 309.1958 -88441.4441 -52965.7834 308.6851 -12053.6010 180.2883 454656.4233 8.9511 8.3277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 378000 WRITING COORDINATES TO DCD FILE AT STEP 378000 WRITING COORDINATES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART VELOCITIES SMD 378100 -11.9277 -12.8042 4.78032 0 0 -221.174 PRESSURE: 378100 -10928.2 -157.228 -90.9389 -157.228 -11631.8 -91.0913 -84.2607 -94.3084 -13120.2 GPRESSURE: 378100 1105.56 -28.1196 -116.856 13.3735 675.745 -22.5549 -179.395 -51.8637 -1007.52 PRESSAVG: 378100 751.711 20.5373 40.5353 20.5373 518.666 -124.633 49.1949 -128.899 -1269.84 GPRESSAVG: 378100 755.722 25.2762 41.4499 12.3423 518.938 -100.79 62.5664 -142.063 -1265.39 ENERGY: 378100 6379.2850 12315.7576 5008.7919 260.6312 -113415.6368 1151.9567 0.2344 0.0000 35161.1624 -53137.8175 308.0602 -88298.9799 -52950.2068 309.4801 -11893.3729 257.9275 454653.2333 0.1775 3.0900 SMD 378200 -11.6199 -13.1438 4.93408 0 0 -231.926 PRESSURE: 378200 -11073.3 87.6118 144.845 87.6118 -12119 -427.061 143.471 -433.967 -13863.2 GPRESSURE: 378200 682.523 157.574 254.163 123.606 334.531 -74.5093 155.149 -144.629 -1676.03 PRESSAVG: 378200 793.668 25.9615 -14.0715 25.9615 476.164 -100.791 -14.5032 -105.032 -1269.67 GPRESSAVG: 378200 788.174 15.9641 -19.9554 33.4728 475.289 -106.55 -24.2455 -96.7673 -1269.63 ENERGY: 378200 6339.6029 12335.6773 5019.8568 265.2060 -113239.5269 1208.4511 0.4001 0.0000 34930.7613 -53139.5714 306.0416 -88070.3327 -52954.2172 308.2080 -12351.8441 -219.6602 455256.1654 0.0553 -2.0543 SMD 378300 -11.2933 -13.2019 4.97075 0 0 -234.544 PRESSURE: 378300 -10883.1 203.381 -104.778 203.381 -11949.6 -132.253 -98.539 -148.271 -13696.1 GPRESSURE: 378300 935.429 103.197 -15.7569 220.948 421.288 63.0852 -107.875 125.481 -1308.9 PRESSAVG: 378300 870.32 29.7551 36.1476 29.7551 529.865 -84.3282 38.2039 -93.6763 -1347.26 GPRESSAVG: 378300 868.417 24.2845 45.0715 32.2336 534.61 -92.8969 36.8103 -99.1203 -1350.7 ENERGY: 378300 6317.6212 12194.3044 5112.0024 261.0560 -113170.1981 988.9557 1.1982 0.0000 35146.5508 -53148.5095 307.9322 -88295.0602 -52967.8048 308.2078 -12176.2333 15.9394 455539.2516 17.6419 17.4426 SMD 378400 -11.3823 -13.1771 4.83454 0 0 -225.15 PRESSURE: 378400 -10858.4 -61.6033 -41.5023 -61.6033 -11960 44.0255 -34.2054 35.8551 -13563.1 GPRESSURE: 378400 1196.67 45.8115 153.319 161.976 316.141 47.7703 184.374 221.611 -1292.34 PRESSAVG: 378400 767.664 -38.0758 16.1257 -38.0758 414.478 -57.7255 22.2129 -71.5422 -1183.71 GPRESSAVG: 378400 771.322 -17.2039 7.67983 -45.0551 413.044 -53.4449 35.1686 -73.5912 -1183.72 ENERGY: 378400 6520.6983 12185.2298 5071.9944 260.6329 -113681.6443 1425.2972 1.1715 0.0000 35138.4258 -53078.1944 307.8610 -88216.6202 -52899.1130 308.5753 -12127.1834 73.4896 454811.9799 -0.5232 0.2151 SMD 378500 -11.1475 -12.6457 5.15924 0 0 -247.779 PRESSURE: 378500 -11549.3 -166.167 -146.105 -166.167 -11711.9 -252.137 -138.474 -260.75 -13305.4 GPRESSURE: 378500 605.48 -168.55 56.392 -111.722 417.021 -191.224 230.777 -40.3431 -1382.79 PRESSAVG: 378500 759.507 -89.3626 5.0745 -89.3626 568.279 -33.3013 12.0887 -39.6499 -1330.79 GPRESSAVG: 378500 762.481 -100.407 -0.637193 -77.2398 548.717 -25.9629 5.67931 -44.0264 -1329.82 ENERGY: 378500 6397.4287 12270.9589 5046.1200 262.3928 -113187.6799 940.4961 1.5690 0.0000 35320.5142 -52948.2002 309.4564 -88268.7143 -52767.0509 309.5337 -12188.8585 -120.0956 455498.4308 -1.0021 -6.2056 SMD 378600 -10.9671 -11.7411 5.05826 0 0 -240.832 PRESSURE: 378600 -11239.2 -367.916 204.248 -367.916 -11794.4 -239.557 212.826 -254.436 -13306.6 GPRESSURE: 378600 1115.92 -144.587 224.359 -264.601 573.516 -12.0564 248.868 -93.3718 -1071.19 PRESSAVG: 378600 819.072 -79.1444 134.446 -79.1444 400.511 -61.145 142.115 -74.6259 -1249.34 GPRESSAVG: 378600 814.452 -80.4185 141.273 -78.1917 426.09 -70.2553 139.231 -58.6945 -1254.62 ENERGY: 378600 6489.2460 12259.4547 5046.8548 254.7628 -113517.5943 1325.6708 1.6072 0.0000 35186.7857 -52953.2124 308.2847 -88139.9981 -52772.2369 309.3008 -12113.4122 206.0798 454039.6909 -9.9192 -4.6927 SMD 378700 -11.4661 -12.2103 5.29387 0 0 -257.272 PRESSURE: 378700 -11484.9 -173.719 442.798 -173.719 -12208.1 -127.428 448.78 -139.977 -13493.1 GPRESSURE: 378700 522.648 -210.902 321.722 -28.4078 113.952 -44.9957 281.887 53.521 -1440.26 PRESSAVG: 378700 768.73 -87.8845 43.6603 -87.8845 516.428 -132.897 51.7601 -146.244 -1210.4 GPRESSAVG: 378700 762.015 -77.8919 37.6302 -89.9403 511.384 -130.132 47.4436 -152.549 -1205.17 ENERGY: 378700 6449.7232 12226.4546 5031.8222 247.5499 -113026.5918 860.8693 1.1386 0.0000 35230.1039 -52978.9301 308.6643 -88209.0339 -52787.4861 309.2464 -12395.3686 -267.8876 455762.3770 24.9205 22.7427 SMD 378800 -11.1347 -12.5295 5.0143 0 0 -237.917 PRESSURE: 378800 -11136.4 -191.969 459.748 -191.969 -11780.5 -418.641 460.106 -430.575 -12843.5 GPRESSURE: 378800 798.313 75.575 76.0197 -171.661 515.011 -143.519 260.78 -104.769 -716.713 PRESSAVG: 378800 664.451 -29.2992 175.607 -29.2992 486.159 -159.912 178.851 -171.478 -1185.93 GPRESSAVG: 378800 666.578 -38.0996 173.321 -27.2023 484.896 -160.829 180.621 -181.504 -1182.34 ENERGY: 378800 6340.9078 12346.6782 5037.1356 247.9392 -113520.2841 1301.7250 0.8177 0.0000 35277.1448 -52967.9358 309.0764 -88245.0806 -52783.2578 309.7567 -11920.1631 198.8704 455406.8228 -11.7734 -10.2871 SMD 378900 -10.7078 -12.8778 5.14464 0 0 -247.042 PRESSURE: 378900 -11138.5 -204.636 225.227 -204.636 -12392.5 -344.719 232.25 -366.61 -13464 GPRESSURE: 378900 697.472 -148.222 374.836 -39.1109 393.381 -113.103 159.65 -120 -1195.63 PRESSAVG: 378900 721.386 -113.898 135.828 -113.898 516.684 -197.819 138.325 -216.88 -1280.42 GPRESSAVG: 378900 722.813 -108.145 142.424 -110.435 523.875 -201.59 137.478 -202.828 -1282.11 ENERGY: 378900 6425.7498 12245.2627 5004.7186 244.6997 -113327.9253 1016.7766 1.4967 0.0000 35287.2675 -53101.9538 309.1651 -88389.2213 -52915.2145 309.2685 -12331.6841 -34.9267 455302.4465 -14.1182 -11.8064 SMD 379000 -10.5956 -12.9551 5.22169 0 0 -252.465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 379000 -11952.9 -113.667 -196.632 -113.667 -11901.4 60.3297 -181.964 48.7402 -13152.5 GPRESSURE: 379000 362.536 -50.175 -99.5611 -96.5236 570.251 22.0658 -111.509 120.828 -1157.59 PRESSAVG: 379000 707.41 -0.816656 130.632 -0.816656 448.515 -178.636 143.639 -198.642 -1123.94 GPRESSAVG: 379000 714.813 -8.07945 131.521 3.47051 447.178 -175.329 151.572 -202.207 -1129.87 TIMING: 379000 CPU: 8795.63, 0.0233776/step Wall: 8795.63, 0.0233776/step, 36.5015 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 379000 6368.9788 12246.7937 5060.8377 264.2061 -113670.6809 1348.1452 0.9743 0.0000 35350.6406 -53030.1045 309.7203 -88380.7451 -52841.7867 309.6263 -12335.6131 -74.9340 454803.7616 10.6619 10.7078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 379000 WRITING COORDINATES TO DCD FILE AT STEP 379000 WRITING COORDINATES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART VELOCITIES SMD 379100 -10.8076 -12.9968 4.91404 0 0 -231.16 PRESSURE: 379100 -11556.8 -151.956 21.624 -151.956 -11846.4 -289.252 29.0303 -287.073 -13209.3 GPRESSURE: 379100 510.969 -111.722 -154.377 -98.2651 423.85 -313.867 268.087 -261.528 -1134.36 PRESSAVG: 379100 646.826 -87.4787 12.9705 -87.4787 482.682 -147.258 23.6416 -148.251 -1135.66 GPRESSAVG: 379100 634.375 -82.1345 11.6186 -90.5653 477.382 -142.186 27.044 -150.286 -1136.01 ENERGY: 379100 6390.2479 12378.2841 5073.7255 244.7887 -113492.8068 1122.2230 0.8735 0.0000 35259.7802 -53022.8839 308.9243 -88282.6642 -52841.9667 309.9407 -12204.1843 -66.5139 455118.9309 -2.0503 -8.0833 SMD 379200 -11.228 -13.1923 4.6276 0 0 -211.327 PRESSURE: 379200 -11402.3 -418.915 306.32 -418.915 -12559.6 -414.88 309.72 -412.588 -13472.9 GPRESSURE: 379200 810.941 -328.14 275.872 -397.761 -127.552 -339.11 184.01 -252.296 -1326.77 PRESSAVG: 379200 657.489 -86.5999 78.157 -86.5999 542.524 -108.037 82.7822 -105.776 -1172.68 GPRESSAVG: 379200 666.555 -92.3053 91.0156 -95.6866 539.423 -111.657 77.9912 -101.412 -1168.08 ENERGY: 379200 6504.8628 12230.2868 5122.6964 243.8407 -113217.5419 1074.7360 0.3293 0.0000 35142.2019 -52898.5881 307.8941 -88040.7899 -52715.9499 309.8099 -12478.2553 -214.4599 455865.7176 9.1099 12.6336 SMD 379300 -11.9203 -13.1572 4.96092 0 0 -234.555 PRESSURE: 379300 -11478.1 -274.584 180.533 -274.584 -11772.1 -539.947 183.311 -529.852 -13314 GPRESSURE: 379300 769.773 5.93649 160.46 -93.7849 564.82 -246.722 -60.5596 -172.32 -1058.16 PRESSAVG: 379300 738.441 -77.2072 116.632 -77.2072 499.901 -52.0826 118.983 -49.5049 -1179.13 GPRESSAVG: 379300 740.594 -74.2695 103.148 -81.7781 502.599 -56.8532 116.939 -49.8478 -1178.13 ENERGY: 379300 6402.7714 12306.8028 5127.0080 262.6623 -113808.6661 1392.9382 0.5876 0.0000 35294.8659 -53021.0298 309.2317 -88315.8957 -52836.6449 309.9348 -12188.0642 92.1457 454846.9260 19.7362 21.6885 SMD 379400 -11.3149 -12.8304 4.77252 0 0 -221.535 PRESSURE: 379400 -11294.8 47.2572 -52.0853 47.2572 -11284.2 -524.081 -49.1449 -498.119 -12970.1 GPRESSURE: 379400 927.66 -33.4349 -168.88 -22.1042 769.211 -200.187 -247.193 -29.6231 -713.15 PRESSAVG: 379400 771.693 25.2635 178.992 25.2635 506.398 -92.6872 183.025 -72.8384 -1334.56 GPRESSAVG: 379400 769.421 10.4017 181.054 42.838 507.332 -92.0704 183.762 -77.4529 -1334.11 ENERGY: 379400 6356.2722 12257.7504 5075.0019 261.2702 -113715.3856 1457.2894 1.2538 0.0000 35338.1645 -52968.3831 309.6110 -88306.5476 -52776.5658 309.9218 -11849.6969 327.9071 455175.6901 -18.8231 -19.1202 SMD 379500 -11.4991 -11.7848 4.91812 0 0 -231.721 PRESSURE: 379500 -11319.1 232.442 120.477 232.442 -11780.5 64.9441 120.145 92.6083 -13317.7 GPRESSURE: 379500 782.707 243.018 123.189 40.687 524.627 -21.0851 73.0485 89.4421 -1151.82 PRESSAVG: 379500 765.529 -29.1857 90.3985 -29.1857 604.671 -64.4146 91.2556 -33.2879 -1252.79 GPRESSAVG: 379500 768.449 -12.3063 96.0611 -39.9759 606.742 -70.8798 96.2467 -28.2184 -1265.95 ENERGY: 379500 6329.8096 12288.5870 5005.9969 252.5268 -113589.8288 1460.8453 1.3215 0.0000 35264.7894 -52985.9522 308.9682 -88250.7416 -52796.6029 310.2671 -12139.1044 51.8378 454759.0083 39.1362 36.4153 SMD 379600 -11.5527 -12.364 4.91041 0 0 -231.255 PRESSURE: 379600 -12225.2 232.187 -163.098 232.187 -11783.3 172.556 -157.247 184.78 -13352.5 GPRESSURE: 379600 129.671 -24.2947 113.497 81.1179 237.038 175.607 -59.6923 -52.2594 -868.904 PRESSAVG: 379600 775.494 -74.184 152.959 -74.184 509.703 -111.305 155.009 -97.147 -1335.44 GPRESSAVG: 379600 774.367 -75.302 140.295 -77.1726 511.519 -99.9899 148.286 -109.234 -1328.69 ENERGY: 379600 6425.8796 12238.1888 5079.6657 261.3321 -113482.3855 1188.4659 0.8372 0.0000 35350.0700 -52937.9462 309.7153 -88288.0162 -52757.0293 309.5867 -12453.6398 -167.3984 455402.5733 -16.7460 -14.2677 SMD 379700 -11.1795 -13.1173 4.63433 0 0 -212.142 PRESSURE: 379700 -11703.4 132.332 195.5 132.332 -11259.7 244.062 202.907 246.741 -13241.9 GPRESSURE: 379700 998.455 81.0534 317.863 -7.52285 753.127 135.844 188.172 199.771 -1089.17 PRESSAVG: 379700 766.577 26.8638 48.2807 26.8638 542.12 44.0234 54.3288 50.2731 -1339.46 GPRESSAVG: 379700 756.757 29.509 55.6794 32.8109 536.596 37.4973 55.4293 51.9049 -1333.73 ENERGY: 379700 6524.5917 12238.7783 5088.2160 247.0864 -113560.3770 1311.8330 1.3669 0.0000 35242.9681 -52905.5365 308.7770 -88148.5046 -52721.1226 310.0097 -12068.3366 220.8024 455089.5442 -10.2545 -13.4574 SMD 379800 -11.2754 -13.0422 4.84336 0 0 -226.735 PRESSURE: 379800 -11883.6 -247.348 -159.348 -247.348 -11459.7 -113.578 -150.45 -113.676 -13227.1 GPRESSURE: 379800 598.06 -159.55 52.0725 -272.886 777.871 -128.289 -212.779 -83.3145 -1150.86 PRESSAVG: 379800 649.233 -25.2369 70.2112 -25.2369 527.836 -14.49 78.3598 -11.168 -1143.68 GPRESSAVG: 379800 650.614 -27.9646 60.4538 -33.4534 527.812 -17.6221 73.3164 -3.70513 -1148.64 ENERGY: 379800 6403.7448 12376.4799 5110.2690 257.5520 -113191.1077 1004.9941 0.8454 0.0000 35193.4811 -52843.7414 308.3434 -88037.2225 -52658.5887 309.8310 -12190.1434 75.0224 455368.7134 11.1303 9.9280 SMD 379900 -11.2908 -12.9418 5.20024 0 0 -251.6 PRESSURE: 379900 -11689.7 -70.0661 149.308 -70.0661 -11860.1 -329.576 161.071 -328.148 -13286.2 GPRESSURE: 379900 554.431 80.3859 86.463 -25.403 342.85 -62.2925 -12.1289 -205.735 -1205.81 PRESSAVG: 379900 628.467 -61.4229 -32.0558 -61.4229 628.791 -22.555 -22.3052 -22.8838 -1155.44 GPRESSAVG: 379900 636.038 -60.5371 -30.3833 -60.1012 625.758 -24.8104 -18.4811 -19.8007 -1157.65 ENERGY: 379900 6479.1986 12296.4367 5162.3164 244.7918 -113371.9812 1188.6823 0.5404 0.0000 35154.9129 -52845.1021 308.0055 -88000.0149 -52663.1945 309.9318 -12278.6761 -102.8416 455611.4118 33.9406 34.7159 SMDTITLE: TS CURRENT_POSITION FORCE SMD 380000 -10.7335 -12.4395 4.77546 0 0 -222.157 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 380000 -11728.4 -287.618 116.16 -287.618 -11814 -352.743 124.17 -355.401 -13085.6 GPRESSURE: 380000 573.735 -113.319 71.5043 -180.144 694.809 -212.018 67.0567 -224.501 -1079.01 PRESSAVG: 380000 665.356 -82.7932 65.9347 -82.7932 479.875 -22.0275 76.0762 -23.6086 -1208.25 GPRESSAVG: 380000 663.545 -84.9229 70.5373 -72.8188 482.806 -9.57151 76.4644 -27.5014 -1200.48 TIMING: 380000 CPU: 8818.99, 0.0233631/step Wall: 8818.99, 0.0233631/step, 36.4723 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380000 6428.5079 12244.4378 5002.8558 235.0883 -113482.2558 1214.5451 0.8223 0.0000 35483.3455 -52872.6531 310.8830 -88355.9986 -52688.8625 310.2589 -12209.3317 63.1796 455174.5647 -21.0060 -18.0440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES SMD 380100 -10.4352 -12.2803 4.49165 0 0 -202.507 PRESSURE: 380100 -11396.3 240.326 332.181 240.326 -12425.5 -225.266 336.877 -221.6 -13198 GPRESSURE: 380100 721.684 142.452 186.387 233.189 153.324 -70.9313 202.295 -28.6484 -1224.86 PRESSAVG: 380100 697.127 17.1424 59.7265 17.1424 462.231 -35.1564 63.9635 -34.826 -1044.27 GPRESSAVG: 380100 695.976 19.4485 53.042 5.17667 465.152 -50.7401 62.4482 -34.1896 -1050.08 ENERGY: 380100 6407.1342 12280.3848 5091.3251 244.5595 -113357.4559 1043.5139 0.6347 0.0000 35389.8162 -52900.0874 310.0636 -88289.9037 -52718.3559 311.1376 -12339.9358 -116.6173 455520.2147 38.3632 37.0160 SMD 380200 -10.6408 -12.6762 5.10975 0 0 -245.521 PRESSURE: 380200 -11366.3 -187.099 -155.218 -187.099 -11813.3 -381.68 -153.101 -377.262 -13164.6 GPRESSURE: 380200 916.476 -166.803 -38.425 126.686 653.04 -243.922 -319.145 -278.665 -1010.33 PRESSAVG: 380200 616.928 -22.3124 -22.4226 -22.3124 486.469 -104.622 -18.3505 -100.966 -1217.22 GPRESSAVG: 380200 617.685 -23.6124 -20.5293 -16.0404 482.974 -90.4196 -16.3518 -97.1272 -1219.74 ENERGY: 380200 6404.7865 12292.0917 5100.6874 244.0607 -113366.9820 1201.4355 0.2952 0.0000 35097.7115 -53025.9135 307.5043 -88123.6250 -52845.0295 309.8519 -12114.7301 186.3939 455647.5125 -37.9413 -39.6943 LDB: ============= START OF LOAD BALANCING ============== 8868.06 LDB: ============== END OF LOAD BALANCING =============== 8868.06 SMD 380300 -10.7895 -12.977 5.60431 0 0 -279.953 PRESSURE: 380300 -11977.8 242.162 116.322 242.162 -12074.4 -519.583 117.07 -510.865 -13393.4 GPRESSURE: 380300 350.647 214.127 54.3701 70.2289 439.99 -246.411 13.6431 -207.8 -1203.64 PRESSAVG: 380300 661.714 12.8952 57.687 12.8952 554.94 -33.2878 57.1017 -30.4158 -1114.86 GPRESSAVG: 380300 663.288 16.7224 58.0495 19.7236 552.86 -47.5386 59.6044 -33.3786 -1108.92 ENERGY: 380300 6459.8196 12307.9203 5149.6215 245.4376 -113390.9277 1167.9559 0.4451 0.0000 35232.8037 -52826.9240 308.6879 -88059.7277 -52644.5910 309.2118 -12481.8831 -137.6686 455819.1112 33.9325 35.7433 LDB: ============= START OF LOAD BALANCING ============== 8870.38 LDB: TIME 8870.39 LOAD: AVG 1.53315 MAX 1.58737 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25084 LDB: TIME 8870.39 LOAD: AVG 1.53315 MAX 1.58737 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25084 LDB: ============== END OF LOAD BALANCING =============== 8870.39 SMD 380400 -10.9313 -13.2223 5.37332 0 0 -263.973 PRESSURE: 380400 -11547.5 13.6849 312.442 13.6849 -11948.6 -650.744 313.474 -642.128 -13078 GPRESSURE: 380400 711.52 100.067 53.1472 122.43 478.013 -427.607 454.885 -514.299 -1116.72 PRESSAVG: 380400 544.591 26.3037 59.7351 26.3037 584.846 -118.875 57.2471 -112.082 -1124.21 GPRESSAVG: 380400 542.054 19.7701 63.8236 11.8994 575.642 -108.599 59.4573 -104.506 -1126.07 ENERGY: 380400 6417.4159 12309.9499 5047.0989 270.2312 -113163.9502 1172.4119 0.3309 0.0000 35181.7358 -52764.7757 308.2405 -87946.5115 -52578.5336 309.3331 -12191.3364 24.2709 455961.4019 1.7423 -2.7917 SMD 380500 -11.3802 -13.2149 5.15189 0 0 -248.657 PRESSURE: 380500 -11691.4 -14.3178 448.617 -14.3178 -12472.6 -293.863 457.404 -286.389 -13320.3 GPRESSURE: 380500 554.247 223.093 181.708 64.5972 -144.876 -209.214 235.076 -241.827 -1129.62 PRESSAVG: 380500 653.511 -38.1096 133.171 -38.1096 482.912 -151.39 139.018 -145.085 -1153.42 GPRESSAVG: 380500 656.759 -44.1188 132.068 -23.3019 488.212 -150.237 145.772 -154.077 -1163.33 ENERGY: 380500 6474.3419 12244.5715 5051.5891 250.6984 -113305.9849 1179.1856 0.4472 0.0000 35305.0711 -52800.0801 309.3211 -88105.1512 -52615.4078 310.0211 -12494.7759 -240.0819 456300.4472 -5.6661 -6.1198 SMD 380600 -11.1594 -13.1901 4.83536 0 0 -226.735 PRESSURE: 380600 -11909.7 -213.904 223.177 -213.904 -12242.6 -764.468 232.742 -759.502 -13459.1 GPRESSURE: 380600 350.339 -108.459 88.2779 -151.942 -262.536 -410.785 193.812 -384.734 -1448.46 PRESSAVG: 380600 597.964 -38.076 56.0577 -38.076 517.171 -104.788 65.0611 -92.8381 -1103.35 GPRESSAVG: 380600 597.634 -24.1716 62.4716 -47.5627 519.61 -115.243 39.269 -92.7146 -1095.53 ENERGY: 380600 6443.9866 12414.7282 5017.2668 243.0563 -113614.2702 1202.2823 0.6507 0.0000 35461.5540 -52830.7453 310.6921 -88292.2993 -52643.8490 310.4846 -12537.1564 -453.5511 456163.7984 3.9291 7.2367 SMD 380700 -11.0356 -12.9139 4.31601 0 0 -190.721 PRESSURE: 380700 -10807.4 65.981 88.2089 65.981 -11157.3 -250.637 91.5614 -244.638 -13088 GPRESSURE: 380700 1154.81 -296.933 -9.19318 -114.651 899.51 -138.697 -2.71508 -36.0514 -811.94 PRESSAVG: 380700 568.113 8.11446 72.5296 8.11446 568.876 12.4357 82.1963 16.3267 -1175.42 GPRESSAVG: 380700 563.289 -3.19869 69.4783 11.4452 559.484 17.208 89.197 9.87503 -1169.79 ENERGY: 380700 6293.1382 12259.2060 5104.4045 254.7794 -113703.2863 1520.7209 1.0698 0.0000 35423.0091 -52846.9583 310.3544 -88269.9674 -52659.3624 311.5625 -11684.2428 414.1280 455336.5459 -12.8101 -15.6726 SMD 380800 -11.6098 -12.8984 4.93841 0 0 -234.034 PRESSURE: 380800 -11156.1 -16.0266 378.703 -16.0266 -11984.3 55.0909 384.162 56.8974 -13111.3 GPRESSURE: 380800 895.693 -126.569 370.642 -87.4163 327.539 106.195 248.516 -26.18 -960.861 PRESSAVG: 380800 713.624 -1.02411 112.404 -1.02411 568.67 40.5817 115.57 44.8579 -1168.4 GPRESSAVG: 380800 716.906 -0.580824 110.661 -6.01011 577.581 48.5839 125.623 47.1424 -1174.32 ENERGY: 380800 6486.1727 12299.7501 5125.2181 246.5727 -113416.0699 1204.1809 0.7335 0.0000 35220.6780 -52832.7639 308.5817 -88053.4419 -52651.1058 309.9595 -12083.8901 87.4567 456434.1551 37.9645 40.0545 SMD 380900 -11.4694 -12.8958 4.64913 0 0 -214.004 PRESSURE: 380900 -10967 -100.615 382.084 -100.615 -11123.6 192.77 387.13 190.049 -12954.5 GPRESSURE: 380900 748.581 -156.274 278.731 -3.458 699.572 177.505 436.328 166.532 -1155.76 PRESSAVG: 380900 616.273 -66.3745 199.32 -66.3745 585.997 55.2454 207.151 56.0332 -1173.1 GPRESSAVG: 380900 616.347 -56.1996 195.113 -66.2167 588.136 52.7052 208.359 62.4617 -1183.23 ENERGY: 380900 6387.4381 12249.0880 5116.0138 253.4833 -113311.0967 1097.4788 0.7483 0.0000 35362.0901 -52844.7562 309.8206 -88206.8463 -52658.4054 309.4577 -11681.7097 97.4632 456461.6544 9.7217 7.0833 SMD 381000 -11.2532 -12.8985 4.7487 0 0 -220.992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 381000 -11513.9 241.742 135.508 241.742 -11794.8 4.06307 141.581 -0.46412 -13563.7 GPRESSURE: 381000 460.772 17.8571 193.652 -34.2702 468.276 88.3137 186.885 -23.4855 -1313.27 PRESSAVG: 381000 634.995 -90.0804 125.724 -90.0804 485.816 7.03804 131.047 2.04608 -1157.71 GPRESSAVG: 381000 633.214 -100.315 140.113 -78.3544 480.445 9.01081 128.974 2.55556 -1146.88 TIMING: 381000 CPU: 8842.2, 0.0232138/step Wall: 8842.2, 0.0232138/step, 36.2328 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 381000 6319.9727 12265.5681 5097.4659 233.8462 -113316.2480 1154.8044 0.6658 0.0000 35420.6673 -52823.2576 310.3339 -88243.9249 -52632.7024 310.3619 -12290.8249 -128.0741 455317.6945 -12.3009 -11.0729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 381000 WRITING COORDINATES TO DCD FILE AT STEP 381000 WRITING COORDINATES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART VELOCITIES SMD 381100 -11.0573 -12.8764 4.89678 0 0 -231.35 PRESSURE: 381100 -12636.9 100.801 16.0955 100.801 -12140.9 43.154 22.1397 41.5201 -13414.1 GPRESSURE: 381100 -81.9153 -20.6704 246.391 53.658 219.121 213.996 210.271 95.4383 -1182.05 PRESSAVG: 381100 547.533 56.3704 146.694 56.3704 572.178 1.38047 151.117 -1.01335 -1100.34 GPRESSAVG: 381100 558.631 55.1033 137.996 49.4989 584.545 -4.51518 157.474 0.951367 -1104.02 ENERGY: 381100 6408.6816 12257.1328 5090.2334 247.9224 -113443.5943 1105.3880 0.8202 0.0000 35434.0488 -52899.3672 310.4511 -88333.4160 -52712.1348 310.5507 -12730.6189 -348.2829 455308.2415 6.4575 13.0518 SMD 381200 -11.3071 -12.8871 4.83152 0 0 -226.885 PRESSURE: 381200 -11927.4 13.1287 -290.76 13.1287 -11910.9 -62.9301 -287.23 -62.4879 -13189.1 GPRESSURE: 381200 353.767 94.3864 -81.5015 70.7991 466.064 -4.09399 -182.474 -177.691 -1365.22 PRESSAVG: 381200 475.957 36.8503 55.0846 36.8503 593.011 -10.0445 60.7405 -10.5806 -1101.91 GPRESSAVG: 381200 471.885 45.8752 58.4994 36.5851 583.562 -10.1508 52.4498 -18.4208 -1105.68 ENERGY: 381200 6417.4982 12221.1078 5097.9921 254.4202 -113405.6602 1136.6918 0.5126 0.0000 35373.2013 -52904.2361 309.9180 -88277.4374 -52717.5542 310.0435 -12342.4513 -181.7979 455937.0644 -10.9813 -16.7441 SMD 381300 -11.3561 -12.8402 4.72797 0 0 -219.76 PRESSURE: 381300 -11841.1 -262.45 -515.303 -262.45 -12238.1 -74.7697 -517.717 -67.459 -13805.9 GPRESSURE: 381300 521.514 -324.456 -454.163 -154.004 443.24 67.0455 -193.91 -101.274 -1754.14 PRESSAVG: 381300 574.088 -13.3343 58.1229 -13.3343 485.776 21.7616 61.1344 24.3729 -1023.14 GPRESSAVG: 381300 568.058 -18.7062 58.01 -2.21741 484.765 17.2854 59.4955 29.9295 -1016.3 ENERGY: 381300 6455.4822 12305.7474 5051.2046 246.9203 -113503.8163 1239.0825 0.3772 0.0000 35359.5536 -52845.4486 309.7984 -88205.0022 -52657.2317 311.3039 -12628.3632 -263.1268 456116.1471 12.2406 12.1736 SMD 381400 -11.2649 -12.8798 4.5184 0 0 -205.268 PRESSURE: 381400 -11661.9 36.6082 -184.002 36.6082 -11520.8 -116.27 -184.045 -112.378 -12583.3 GPRESSURE: 381400 627.886 22.5402 150.813 -178.588 707.766 -7.12671 8.51082 -86.6858 -787.48 PRESSAVG: 381400 517.152 -79.531 95.5543 -79.531 576.068 4.76627 95.2515 13.1632 -1106.06 GPRESSAVG: 381400 522.875 -70.969 86.075 -97.6943 576.724 14.4243 97.8188 7.37106 -1109.68 ENERGY: 381400 6363.9329 12334.0326 5080.7365 235.0180 -113831.5209 1487.1503 1.0958 0.0000 35394.9730 -52934.5818 310.1087 -88329.5548 -52749.7357 309.9050 -11921.9760 182.7242 455723.1439 -4.2807 -3.3616 SMD 381500 -10.7757 -12.607 4.60289 0 0 -211.209 PRESSURE: 381500 -11350.3 242.289 -3.37234 242.289 -11075.9 -367.903 -5.35645 -366.652 -12191.4 GPRESSURE: 381500 514.681 307.306 74.43 89.6911 504.32 -272.063 -64.636 -302.636 -462.285 PRESSAVG: 381500 530.946 87.9652 58.7492 87.9652 622.424 -57.1553 56.3236 -55.9844 -1024.89 GPRESSAVG: 381500 515.638 83.7834 63.9707 84.4522 621.231 -65.9729 59.8266 -49.3086 -1022.5 ENERGY: 381500 6379.9879 12333.6234 5084.6543 243.4890 -113131.8124 1042.3973 0.4286 0.0000 35075.4716 -52971.7603 307.3095 -88047.2319 -52783.2195 309.2919 -11539.1947 185.5719 456552.4197 42.8268 38.1239 SMD 381600 -10.7208 -12.2511 4.40336 0 0 -197.415 PRESSURE: 381600 -11652.6 28.5102 -101.244 28.5102 -11959.8 -97.621 -115.477 -96.8782 -13604.5 GPRESSURE: 381600 412.953 -13.896 98.645 -96.8497 389.272 -105.541 20.8704 -131.859 -1462.14 PRESSAVG: 381600 507.967 14.331 -37.8222 14.331 491.062 -168.166 -46.0481 -169.822 -1069.5 GPRESSAVG: 381600 521.192 14.0388 -41.7099 25.3493 491.582 -169.784 -45.5781 -180.11 -1062.91 ENERGY: 381600 6417.9056 12159.9595 5065.4260 243.7426 -113301.7579 1002.9680 0.7098 0.0000 35403.6364 -53007.4098 310.1846 -88411.0463 -52814.2273 309.0212 -12405.6333 -219.9727 456694.2490 -23.4893 -16.7116 SMD 381700 -10.9494 -12.2021 4.41443 0 0 -198.253 PRESSURE: 381700 -11099.1 354.26 -215.339 354.26 -11058.6 -284.216 -232.793 -284.43 -13284.7 GPRESSURE: 381700 876.755 85.2471 -98.0617 47.2049 1091.4 -341.752 -268.336 -221.482 -1150.94 PRESSAVG: 381700 719.277 -20.0237 52.5474 -20.0237 556.424 -105.545 37.5228 -105.18 -1203.91 GPRESSAVG: 381700 721.954 -22.4554 54.071 -21.1402 562.648 -97.1977 31.3361 -96.2608 -1206.74 ENERGY: 381700 6439.0106 12239.3491 5051.5443 241.7574 -113622.7437 1309.4350 1.1023 0.0000 35283.5576 -53056.9875 309.1326 -88340.5450 -52870.3466 309.5713 -11814.1475 272.4052 455256.3416 23.9290 25.9552 SMD 381800 -11.1733 -12.5881 4.78038 0 0 -223.749 PRESSURE: 381800 -11416.8 137.155 -13.6524 137.155 -12417 -192.464 -29.3251 -194.173 -13467.9 GPRESSURE: 381800 474.613 -51.0119 112.303 -23.2446 98.3997 -95.9944 -2.63778 -122.379 -1387.63 PRESSAVG: 381800 720.785 33.153 2.20747 33.153 541.252 -15.4082 -16.8107 -16.144 -1215.36 GPRESSAVG: 381800 715.872 34.8013 12.5217 30.3381 543.468 -20.7792 -18.3613 -11.2994 -1216.19 ENERGY: 381800 6380.4046 12201.4946 5021.3258 248.1283 -113030.9963 799.9383 0.9395 0.0000 35429.2508 -52949.5145 310.4091 -88378.7653 -52762.3627 309.6026 -12433.9115 -271.5406 456712.8088 15.5577 14.3846 SMD 381900 -11.6232 -12.7346 5.06948 0 0 -243.905 PRESSURE: 381900 -11905.5 -196.751 306.208 -196.751 -12496.7 449.989 292.389 454.673 -13347.2 GPRESSURE: 381900 496.539 -92.5668 271.807 -281.441 360.117 46.0022 221.417 293.209 -1232.22 PRESSAVG: 381900 662.429 -31.2833 -0.761705 -31.2833 495.528 -30.929 -14.8331 -27.5231 -1150.68 GPRESSAVG: 381900 675.96 -34.0863 -7.05223 -24.2355 497.138 -24.1889 -15.5232 -29.3657 -1158.92 ENERGY: 381900 6527.6166 12369.2142 5064.3375 243.3084 -113825.0193 1521.6603 1.1902 0.0000 35183.7347 -52913.9574 308.2580 -88097.6922 -52727.3766 309.6667 -12583.1300 -125.1874 455491.0858 2.4250 4.7267 SMD 382000 -11.8038 -12.6275 4.78696 0 0 -224.345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 382000 -11382.2 -150.48 -341.471 -150.48 -11580.7 194.01 -343.675 199.876 -13736.9 GPRESSURE: 382000 973.948 -109.481 -254.507 -185.867 750.993 182.032 -356.145 205.106 -1522.31 PRESSAVG: 382000 646.086 -32.729 129.38 -32.729 549.618 -124.759 119.574 -123.155 -1191.62 GPRESSAVG: 382000 636.781 -22.8684 132.272 -39.4596 538.568 -132.672 117.026 -125.605 -1181.28 TIMING: 382000 CPU: 8865.38, 0.0231801/step Wall: 8865.38, 0.0231801/step, 36.1738 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 382000 6449.9489 12322.0927 5081.5950 230.5236 -113567.8140 1227.2434 1.4157 0.0000 35445.7120 -52809.2826 310.5533 -88254.9946 -52629.3045 310.4804 -12233.2912 67.5451 455963.1449 1.3607 -1.9780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 382000 WRITING COORDINATES TO DCD FILE AT STEP 382000 WRITING COORDINATES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART VELOCITIES SMD 382100 -12.058 -13.0831 4.89422 0 0 -231.867 PRESSURE: 382100 -11697.3 -129.222 -57.0186 -129.222 -11947.2 -47.8291 -62.9464 -42.462 -13628.4 GPRESSURE: 382100 615.855 41.7567 -89.6547 114.015 506.386 -202.158 43.4777 -55.8612 -1410.47 PRESSAVG: 382100 668.579 16.2164 52.3036 16.2164 439.243 114.406 48.25 117.409 -1126.44 GPRESSAVG: 382100 665.455 10.1588 57.2899 16.0654 442.741 114.916 51.8963 116.557 -1133.47 ENERGY: 382100 6417.7409 12247.4803 5122.4248 253.7097 -113417.5784 1255.1275 0.5912 0.0000 35333.1113 -52787.3927 309.5667 -88120.5040 -52601.6504 310.5563 -12424.3030 -96.0751 455640.3109 -6.2056 -8.4233 SMD 382200 -12.0788 -13.652 4.4148 0 0 -198.627 PRESSURE: 382200 -11219.6 34.6779 194.296 34.6779 -11907.1 -174.82 186.207 -168.299 -13582.3 GPRESSURE: 382200 882.502 84.7481 166.84 172.36 264.305 -181.177 225.641 -136.641 -1058.99 PRESSAVG: 382200 671.763 65.0766 131.453 65.0766 497.391 31.1999 123.653 35.8267 -1049.55 GPRESSAVG: 382200 674.361 68.2322 122.339 65.095 505.861 31.121 125.556 36.4273 -1049.93 ENERGY: 382200 6423.6046 12343.1650 5067.7717 237.4440 -113436.0467 1169.3646 1.0464 0.0000 35386.0532 -52807.5971 310.0306 -88193.6503 -52619.2674 310.8669 -12236.3322 29.2729 455201.6957 39.8692 43.4315 SMD 382300 -12.0662 -13.6986 4.61758 0 0 -212.785 PRESSURE: 382300 -12059.4 -69.081 23.4846 -69.081 -11931.1 -162.279 19.8538 -160.012 -13751.1 GPRESSURE: 382300 437.935 12.4541 31.0709 -47.8885 311.775 -90.3742 -29.1426 -178.467 -1289.96 PRESSAVG: 382300 703.19 -41.5499 73.835 -41.5499 562.911 -22.7503 65.6624 -18.2628 -1267.81 GPRESSAVG: 382300 706.215 -43.2276 79.1783 -38.6842 555.207 -17.1864 60.3802 -12.5742 -1263.65 ENERGY: 382300 6467.2577 12321.1255 5118.0927 261.3272 -113565.8206 1317.2943 0.4387 0.0000 35463.3107 -52616.9739 310.7075 -88080.2846 -52432.7831 311.1897 -12580.5315 -180.0834 455957.9601 -0.5693 -0.7410 SMD 382400 -12.1996 -13.528 4.92095 0 0 -233.932 PRESSURE: 382400 -11670.4 -7.49805 5.68485 -7.49805 -12023.6 173.18 0.67549 182.137 -13387.5 GPRESSURE: 382400 677.494 35.2503 43.1604 -136.221 382.862 103.846 97.1083 98.1138 -1121.58 PRESSAVG: 382400 634.823 -49.618 22.1225 -49.618 604.948 119.908 18.1414 125.488 -1166.11 GPRESSAVG: 382400 625.953 -39.9112 20.8766 -49.779 599.598 109.746 18.1314 120.69 -1163.52 ENERGY: 382400 6316.8645 12287.8913 5026.4574 249.1816 -113193.2923 1194.2239 1.3218 0.0000 35375.9609 -52741.3911 309.9422 -88117.3519 -52558.6637 310.9104 -12360.4939 -20.4085 457566.2493 24.5529 20.6779 SMD 382500 -12.0932 -13.0837 4.74528 0 0 -221.796 PRESSURE: 382500 -11251.2 -172.256 200.629 -172.256 -11659.4 306.475 196.376 309.516 -13100.1 GPRESSURE: 382500 693.611 -184.342 -15.2881 -167.581 743.414 73.3248 119.491 182.005 -785.006 PRESSAVG: 382500 661.627 -25.0327 41.7042 -25.0327 494.678 82.4825 39.5 88.1331 -1175.05 GPRESSAVG: 382500 660.575 -29.7849 36.6521 -22.6674 498.935 81.0554 39.9655 90.9002 -1175.18 ENERGY: 382500 6442.2216 12296.0148 5093.7695 248.9455 -113591.4960 1443.2587 1.6348 0.0000 35322.1875 -52743.4636 309.4710 -88065.6511 -52564.6170 310.4909 -12003.5925 217.3396 456973.1224 -6.2479 -5.2244 SMD 382600 -11.8184 -12.8597 4.54489 0 0 -207.943 PRESSURE: 382600 -11121.3 178.744 -125.143 178.744 -11483.3 -47.2366 -140.658 -49.2152 -13044.2 GPRESSURE: 382600 878.359 100.635 -288.185 60.8169 698.47 104.867 -117.288 70.6771 -935.282 PRESSAVG: 382600 714.502 22.6816 96.063 22.6816 460.091 79.3733 87.6771 81.4728 -1102.98 GPRESSAVG: 382600 719.689 8.35967 105.35 21.6626 457.155 89.1327 85.8017 85.8162 -1107.62 ENERGY: 382600 6409.6858 12300.0494 5067.0189 247.2066 -113501.1753 1429.3350 2.3832 0.0000 35281.7432 -52763.7534 309.1167 -88045.4965 -52582.0881 309.3883 -11882.9395 213.8489 456230.1948 23.8719 23.0736 SMD 382700 -11.8322 -13.1566 4.87439 0 0 -230.906 PRESSURE: 382700 -11945.4 21.1529 -244.86 21.1529 -12136.1 263.763 -251.837 258.187 -13947.3 GPRESSURE: 382700 164.79 -56.9322 -180.298 -62.6506 153.244 241.733 -232.322 161.994 -1862.09 PRESSAVG: 382700 699.157 0.275339 -4.86395 0.275339 567.642 218.956 -17.3385 215.371 -1207.48 GPRESSAVG: 382700 695.315 7.97902 -10.3077 -8.53636 562.173 216.139 2.28875 208.995 -1205.85 ENERGY: 382700 6467.3040 12189.2040 5062.7964 256.2197 -113002.8660 1013.1041 1.9016 0.0000 35214.9011 -52797.4352 308.5311 -88012.3363 -52614.0250 309.6774 -12676.2766 -514.6851 457017.7354 19.7745 17.2111 SMD 382800 -11.8562 -13.0643 5.16959 0 0 -251.486 PRESSURE: 382800 -11286.6 109.112 220.811 109.112 -11298.6 -33.8495 213.942 -39.8442 -13621.2 GPRESSURE: 382800 809.259 128.512 292.163 -16.293 825.733 32.8402 183.382 -9.46241 -1424.58 PRESSAVG: 382800 591.345 -15.384 74.2331 -15.384 590.455 32.5505 65.1595 26.5742 -1200.82 GPRESSAVG: 382800 595.269 -12.8111 81.4449 1.4067 593.141 36.5504 42.5755 22.3797 -1203.47 ENERGY: 382800 6447.0753 12236.2883 5093.9026 255.5992 -113284.3951 1292.7384 0.9176 0.0000 35195.0171 -52762.8565 308.3569 -87957.8736 -52580.5864 309.4099 -12068.7747 70.1372 456882.1687 -6.3409 -5.0195 SMD 382900 -11.5682 -13.0575 4.98822 0 0 -238.953 PRESSURE: 382900 -11866.9 365.997 433.762 365.997 -11035.8 -129.425 420.192 -144.843 -13374.1 GPRESSURE: 382900 520.94 221.324 142.85 278.457 871.974 54.1053 132.566 29.0017 -1355.76 PRESSAVG: 382900 567.425 30.3304 177.506 30.3304 660.146 25.9336 166.192 16.0054 -1220.83 GPRESSAVG: 382900 568.044 31.8124 163.351 15.4948 657.848 15.001 172.176 33.6179 -1217.37 ENERGY: 382900 6411.3945 12129.5906 5122.1236 221.3908 -113218.3927 1168.8089 1.8088 0.0000 35413.0991 -52750.1764 310.2675 -88163.2755 -52563.3601 309.7819 -12092.2470 12.3862 456755.7498 2.2474 2.8420 SMD 383000 -11.2349 -12.9367 4.64153 0 0 -214.935 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 383000 -11603.4 24.9364 617.289 24.9364 -11495.3 -120.788 609.478 -135.893 -13031.8 GPRESSURE: 383000 601.064 30.7887 132.916 1.11407 996.918 -2.24139 357.595 -188.211 -884.3 PRESSAVG: 383000 493.482 37.5121 149.569 37.5121 682.216 33.0014 140.632 19.0902 -1155.11 GPRESSAVG: 383000 490.445 34.7336 145.846 48.3555 684.162 46.3426 149.596 0.613108 -1141.96 TIMING: 383000 CPU: 8888.5, 0.0231125/step Wall: 8888.5, 0.0231125/step, 36.0619 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 383000 6463.5550 12404.1779 5030.2972 254.7267 -113708.0231 1436.3930 1.8054 0.0000 35289.3194 -52827.7484 309.1831 -88117.0679 -52648.1234 310.3423 -12043.5111 237.8940 455610.3358 6.8622 10.8818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 383000 WRITING COORDINATES TO DCD FILE AT STEP 383000 WRITING COORDINATES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART VELOCITIES SMD 383100 -11.4753 -12.5694 4.57658 0 0 -210.492 PRESSURE: 383100 -11180 81.7478 -105.107 81.7478 -10902.4 -172.109 -106.101 -187.411 -12613.4 GPRESSURE: 383100 1115.46 180.752 -197.938 -117.152 1368.18 -83.8713 -143.265 -120.623 -558.741 PRESSAVG: 383100 567.312 -42.3526 59.2307 -42.3526 472.883 -53.4749 53.9353 -68.573 -1111.79 GPRESSAVG: 383100 561.74 -44.6046 59.627 -42.0631 482.722 -63.9722 50.2641 -63.2407 -1115.06 ENERGY: 383100 6385.2684 12280.3017 5069.1918 276.3061 -113608.7414 1526.8043 1.0968 0.0000 35241.1616 -52828.6109 308.7611 -88069.7725 -52642.7683 309.8507 -11565.2669 641.6352 455483.8629 -23.8658 -23.5321 SMD 383200 -10.9835 -12.8469 4.93668 0 0 -235.581 PRESSURE: 383200 -11739.3 -153.868 426.738 -153.868 -11758.5 -422.668 412.134 -436.567 -13149.8 GPRESSURE: 383200 566.581 -93.6593 281.365 -23.9507 381.145 -214.233 267.675 -335.144 -1184.23 PRESSAVG: 383200 560.766 -87.1457 76.8607 -87.1457 456.96 8.35085 69.3024 -3.54018 -1009.68 GPRESSAVG: 383200 572.64 -82.713 77.5681 -100.356 449.582 5.48065 72.5062 -7.86365 -1021.08 ENERGY: 383200 6350.7836 12378.9711 5051.9360 254.0789 -113253.2016 1037.6497 1.7254 0.0000 35374.8447 -52803.2123 309.9324 -88178.0570 -52619.0059 310.1187 -12215.8536 -78.8334 456842.0036 2.6833 0.3813 SMD 383300 -10.7043 -12.7539 4.95568 0 0 -236.97 PRESSURE: 383300 -11230.6 -287.843 -152.57 -287.843 -12119.1 -462.424 -155.067 -477.681 -13152.8 GPRESSURE: 383300 907.483 -110.706 -76.149 25.8856 376.787 -220.477 -55.1895 -366.995 -937.352 PRESSAVG: 383300 557.118 -162.39 80.7609 -162.39 494.236 -76.4426 71.4603 -90.1323 -1006.33 GPRESSAVG: 383300 553.328 -159.472 89.2953 -151.164 501.767 -66.4893 61.1635 -85.7446 -1006.14 ENERGY: 383300 6464.7154 12244.5859 5119.9081 239.4032 -113578.4063 1216.7333 0.9265 0.0000 35370.6734 -52921.4605 309.8958 -88292.1340 -52732.0189 309.9481 -12167.4815 115.6394 455709.3974 15.0082 16.3189 SMD 383400 -10.8276 -11.962 4.75471 0 0 -223.077 PRESSURE: 383400 -11698.5 -354.586 -40.2288 -354.586 -12011.8 104.806 -38.9758 92.6085 -13230.2 GPRESSURE: 383400 606.242 -210.959 267.09 -183.39 243.331 46.7216 214.097 -126.488 -1395.57 PRESSAVG: 383400 652.435 -113.584 22.1746 -113.584 424.077 -99.375 22.936 -115.219 -1076.21 GPRESSAVG: 383400 649.163 -115.948 23.7368 -121.524 422.664 -101.622 31.9747 -109.486 -1077.36 ENERGY: 383400 6353.2574 12393.2996 5080.0308 235.2054 -113229.3865 1139.6315 0.6169 0.0000 35097.0660 -52930.2789 307.4987 -88027.3448 -52741.7417 309.8348 -12313.5151 -182.0005 456196.6971 0.1008 -1.8450 SMD 383500 -10.8656 -11.9295 4.93448 0 0 -235.636 PRESSURE: 383500 -11353.3 -61.8533 153.119 -61.8533 -12218.3 83.1173 150.437 72.3439 -13009.8 GPRESSURE: 383500 925.584 -159.472 72.5002 -227.286 548.501 -21.3683 55.7966 -124.716 -942.838 PRESSAVG: 383500 648.188 -191.179 45.2206 -191.179 487.616 -45.8065 43.7381 -55.161 -1120 GPRESSAVG: 383500 656.29 -194.374 42.1039 -193.195 486.064 -46.505 34.6901 -65.9424 -1124.11 ENERGY: 383500 6425.0572 12372.5071 5072.2244 249.9445 -113715.3092 1431.1073 1.1952 0.0000 35095.6113 -53067.6623 307.4859 -88163.2736 -52889.4484 309.1705 -12193.8086 177.0821 455582.7342 5.2671 6.0829 SMD 383600 -10.8107 -12.5714 4.76375 0 0 -223.844 PRESSURE: 383600 -11920.3 -220.453 -217.413 -220.453 -11784.1 200.816 -219.354 189.309 -13629.2 GPRESSURE: 383600 634.599 -365.842 -263.261 -139.815 765.953 66.3056 -173.855 159.346 -1441.11 PRESSAVG: 383600 564.459 -179.53 -69.6147 -179.53 591.146 -29.5829 -72.3159 -37.9751 -1131.71 GPRESSAVG: 383600 560.349 -172.7 -66.919 -181.931 589.741 -32.0386 -70.2469 -32.9139 -1122.83 ENERGY: 383600 6365.4052 12344.9448 5121.4376 253.3263 -113610.3776 1218.8050 1.2408 0.0000 35321.1237 -52984.0942 309.4617 -88305.2179 -52795.0886 309.6803 -12444.5585 -13.5211 455476.3507 7.9656 9.0870 SMD 383700 -11.292 -12.7631 4.68461 0 0 -218.415 PRESSURE: 383700 -11860.5 -266.129 -179.312 -266.129 -11803.4 110.756 -175.612 94.2038 -13397.6 GPRESSURE: 383700 521.533 -223.355 -214.221 -86.5237 485.386 4.49498 27.9572 -226.301 -1277.62 PRESSAVG: 383700 644.057 -203.355 18.4742 -203.355 596.543 -152.461 18.8181 -167.422 -1194.92 GPRESSAVG: 383700 637.802 -205.152 21.3767 -201.77 591.757 -150.477 18.4447 -161.811 -1199.26 ENERGY: 383700 6489.5756 12232.2018 5054.4730 257.6580 -113559.9406 1299.1588 1.0371 0.0000 35192.0550 -53033.7813 308.3309 -88225.8363 -52849.0353 309.1310 -12353.8193 -90.2326 455516.9489 15.2255 10.1012 SMD 383800 -11.8673 -12.9074 4.99182 0 0 -239.829 PRESSURE: 383800 -11721.7 -559.472 34.2384 -559.472 -11405.7 354.219 37.5401 333.492 -12970.1 GPRESSURE: 383800 734.205 -239.488 36.4357 -398.743 741.887 90.2583 160.949 -120.202 -1041.11 PRESSAVG: 383800 573.78 -97.8129 2.041 -97.8129 648.214 -78.4751 3.96623 -97.6691 -1183.46 GPRESSAVG: 383800 571.322 -98.3951 6.65863 -81.8967 645.866 -80.5147 7.58876 -109.37 -1185.02 ENERGY: 383800 6344.2106 12273.8854 4994.5145 257.0805 -113483.7585 1302.7726 1.8310 0.0000 35329.9228 -52979.5411 309.5388 -88309.4639 -52789.8829 309.6616 -12032.4851 144.9939 455935.0182 12.8457 10.7239 SMD 383900 -11.8378 -13.3904 4.92857 0 0 -235.504 PRESSURE: 383900 -11603.3 -191.43 -12.2853 -191.43 -11633.6 -48.1986 -15.5999 -65.2734 -13605 GPRESSURE: 383900 585.744 -108.508 -88.413 -105.472 401.058 35.6072 8.17538 -114.098 -1572.45 PRESSAVG: 383900 586.41 -202.972 -14.1113 -202.972 580.462 -113.424 -13.1078 -132.226 -1158.14 GPRESSAVG: 383900 592.368 -201.419 -22.4761 -214.182 584.357 -123.542 -10.128 -123.096 -1154.81 ENERGY: 383900 6347.7945 12422.7919 5028.7356 248.7092 -113461.8774 1129.5726 1.2958 0.0000 35245.2172 -53037.7606 308.7967 -88282.9778 -52848.4921 309.6000 -12280.6297 -195.2157 455424.6731 2.9103 7.3065 SMD 384000 -11.7422 -12.8948 4.74666 0 0 -222.935 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 384000 -11146.2 -558.103 314.179 -558.103 -10876.9 -363.151 312.233 -373.037 -12974.1 GPRESSURE: 384000 924.857 -459.852 295.559 -607.886 970.245 -170.407 383.607 -248.492 -1054.69 PRESSAVG: 384000 556.45 -230.343 96.5413 -230.343 579.528 -147.079 92.3006 -160.757 -1235.04 GPRESSAVG: 384000 554.319 -239.621 97.9803 -237.141 576.267 -124.969 89.2922 -173.369 -1235.62 TIMING: 384000 CPU: 8911.76, 0.0232629/step Wall: 8911.76, 0.0232629/step, 36.2901 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 384000 6313.0919 12308.3174 5031.9013 259.5295 -113568.7743 1229.4636 0.8512 0.0000 35282.6610 -53142.9584 309.1247 -88425.6194 -52959.7590 309.1407 -11665.7415 280.1390 454548.5703 -33.0202 -35.0099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 384000 WRITING COORDINATES TO DCD FILE AT STEP 384000 WRITING COORDINATES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART VELOCITIES SMD 384100 -11.7625 -12.3675 4.76145 0 0 -224.032 PRESSURE: 384100 -12488.9 -145.689 -105.169 -145.689 -11147.9 251.8 -99.5146 249.376 -13490.5 GPRESSURE: 384100 -103.414 -239.892 -111.703 -83.3315 580.01 163.972 98.0674 244.152 -1535.85 PRESSAVG: 384100 575.965 -171.145 4.52194 -171.145 744.235 41.9902 6.05962 36.298 -1249.74 GPRESSAVG: 384100 583.221 -172.587 7.25025 -164.597 738.395 32.1338 5.55102 38.702 -1246.61 ENERGY: 384100 6381.8826 12274.8936 5026.0109 242.0440 -113375.9152 1110.4329 0.6353 0.0000 35110.7098 -53229.3063 307.6182 -88340.0160 -53043.6141 308.5795 -12375.7743 -353.0847 455885.1752 23.4860 25.0017 SMD 384200 -11.5715 -12.2733 4.43769 0 0 -201.606 PRESSURE: 384200 -11420.2 -190.633 -236.416 -190.633 -10657.7 42.8894 -229.243 39.6564 -13291.2 GPRESSURE: 384200 647.81 -95.6333 -174.303 149.235 809.711 -117.042 -294.225 35.1989 -992.928 PRESSAVG: 384200 597.623 -242.239 -9.31061 -242.239 593.262 -55.0564 -2.45557 -54.792 -1277.85 GPRESSAVG: 384200 597.921 -232.864 -17.7967 -242.222 611.086 -65.07 -3.60357 -48.319 -1282.54 ENERGY: 384200 6372.1521 12304.3210 5036.6915 260.9621 -113464.4111 1168.7963 0.6759 0.0000 35195.6989 -53125.1133 308.3628 -88320.8122 -52945.0960 308.5599 -11789.6692 154.8644 455234.0475 -28.9887 -24.5101 LDB: ============= START OF LOAD BALANCING ============== 8960.84 LDB: ============== END OF LOAD BALANCING =============== 8960.84 SMD 384300 -11.2731 -12.2677 4.57345 0 0 -211.108 PRESSURE: 384300 -11907.2 -332.426 -167.469 -332.426 -11568.5 99.8071 -157.345 93.0604 -13600.4 GPRESSURE: 384300 431.355 -269.756 -219.715 -273.006 402.804 -159.644 -173.295 157.481 -1218.48 PRESSAVG: 384300 497.606 -257.9 -12.053 -257.9 566.593 34.0269 -2.59832 29.9984 -1129.1 GPRESSAVG: 384300 495.66 -256.396 -6.40113 -253.194 566.831 36.3113 -14.5096 29.9039 -1124.3 ENERGY: 384300 6404.4961 12261.2163 5032.8453 254.1073 -113560.4407 1224.8703 0.7904 0.0000 35175.4636 -53206.6513 308.1855 -88382.1150 -53018.8465 308.9562 -12358.6936 -128.1071 455892.3017 -21.6325 -20.6022 LDB: ============= START OF LOAD BALANCING ============== 8963.16 LDB: TIME 8963.16 LOAD: AVG 1.5296 MAX 1.58345 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24837 LDB: TIME 8963.16 LOAD: AVG 1.5296 MAX 1.58345 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24837 LDB: ============== END OF LOAD BALANCING =============== 8963.16 SMD 384400 -11.0693 -12.3915 4.77374 0 0 -225.094 PRESSURE: 384400 -12147.7 -392.532 -130.264 -392.532 -11813.4 151.943 -129.178 144.513 -13431 GPRESSURE: 384400 388.835 -307.919 -47.7121 -187.383 391.779 182.324 201.564 66.7659 -1301.98 PRESSAVG: 384400 693.606 -240.25 16.8347 -240.25 490.468 80.0171 22.1511 69.7857 -1222.46 GPRESSAVG: 384400 700.333 -248.142 19.4846 -245.801 485.949 83.6761 27.1597 65.9357 -1229.79 ENERGY: 384400 6332.7034 12301.3065 5083.8774 246.0890 -113606.0495 1235.0982 0.9288 0.0000 35233.5948 -53172.4516 308.6948 -88406.0463 -52987.3570 309.0101 -12464.0383 -173.7898 455989.6964 -12.7947 -14.5015 SMD 384500 -10.7914 -12.5114 5.04321 0 0 -243.886 PRESSURE: 384500 -11850.2 -287.898 -297.206 -287.898 -11786.8 91.0317 -300.868 80.9099 -13522.7 GPRESSURE: 384500 632.855 -269.04 -116.848 -224.299 593.113 228.291 69.0801 75.5055 -1447.9 PRESSAVG: 384500 614.002 -248.106 -89.6878 -248.106 629.843 -44.611 -92.6554 -54.1348 -1288.23 GPRESSAVG: 384500 615.765 -250.137 -86.3685 -247.375 630.371 -40.6203 -85.8148 -52.0477 -1292.57 ENERGY: 384500 6371.8029 12350.8334 5026.4099 259.9946 -113756.5980 1390.6647 0.5720 0.0000 35149.9958 -53206.3247 307.9624 -88356.3204 -53017.4879 309.4150 -12386.5610 -73.9783 455269.4867 -14.7954 -15.4775 SMD 384600 -10.9879 -12.4675 4.77359 0 0 -225.222 PRESSURE: 384600 -11441.2 -484.716 -46.8704 -484.716 -11238.5 37.8536 -43.8058 23.2708 -13173.5 GPRESSURE: 384600 800.773 -156.15 35.7585 -272.328 941.299 56.9038 108.761 -47.8103 -997.212 PRESSAVG: 384600 665.578 -215.104 -121.881 -215.104 658.937 4.93557 -119.684 -7.52005 -1260.55 GPRESSAVG: 384600 658.287 -208.436 -138.553 -220.405 657.961 -6.654 -116.706 -0.496707 -1254.05 ENERGY: 384600 6312.4729 12340.3685 4990.8675 254.5282 -113558.9475 1165.4187 0.6139 0.0000 35308.2730 -53186.4048 309.3491 -88494.6779 -53005.3234 308.8138 -11951.0799 248.2867 456149.5560 21.3223 20.7317 SMD 384700 -11.1185 -12.8548 4.67179 0 0 -218.219 PRESSURE: 384700 -11662 -373.153 -406.299 -373.153 -11083 88.0062 -411.991 80.6144 -13413.1 GPRESSURE: 384700 674.056 -229.978 -108.662 -301.543 862.399 -31.7288 -156.469 92.3259 -1001.46 PRESSAVG: 384700 534.902 -126.827 -105.574 -126.827 715.619 7.42758 -107.75 -0.70921 -1307.66 GPRESSAVG: 384700 532.807 -134.895 -100.313 -117.006 720.702 12.112 -114.445 -7.78351 -1303.96 ENERGY: 384700 6247.9530 12256.1492 5079.3117 243.8672 -113797.8930 1493.1667 0.4939 0.0000 35294.8311 -53182.1203 309.2314 -88476.9514 -53000.8502 309.4495 -12052.6996 178.3306 455852.3329 -19.0463 -16.8186 SMD 384800 -11.2062 -12.6993 4.3379 0 0 -195.09 PRESSURE: 384800 -11236.7 -461.942 -320.649 -461.942 -10811.1 170.982 -332.194 155.882 -13154.5 GPRESSURE: 384800 1070.6 -137.231 -253.671 -309.075 1013.07 57.4785 -82.0533 140.207 -967.092 PRESSAVG: 384800 595.424 -258.815 -168.369 -258.815 656.587 35.3808 -173.848 21.5054 -1283.71 GPRESSAVG: 384800 600.683 -257.209 -164.516 -260.457 645.494 39.8493 -168.186 22.0353 -1283.74 ENERGY: 384800 6352.7881 12264.6217 5029.0734 225.8504 -113547.2398 1383.1664 1.2739 0.0000 35132.9953 -53157.4704 307.8135 -88290.4657 -52972.5393 308.8215 -11734.0939 372.1924 456174.4617 -10.5659 -12.5227 SMD 384900 -11.2068 -12.3843 4.19225 0 0 -185.04 PRESSURE: 384900 -11803.2 -579.15 -121.094 -579.15 -11637.2 -217.468 -127.165 -227.515 -14028.1 GPRESSURE: 384900 411.145 -272.005 -64.1236 -376.695 432.984 -97.7276 17.7344 -59.8353 -1761.88 PRESSAVG: 384900 653.851 -176.254 -142.458 -176.254 655.684 -33.7067 -153.638 -47.1526 -1310.4 GPRESSAVG: 384900 650.512 -163.294 -145.868 -178.136 666.793 -29.8287 -138.214 -48.0163 -1315.81 ENERGY: 384900 6343.5141 12282.5455 5063.0814 228.7305 -113320.6655 1058.5975 0.7961 0.0000 35133.7360 -53209.6643 307.8199 -88343.4003 -53031.0224 308.2832 -12489.5172 -305.9169 456544.7438 -0.2892 0.4986 SMD 385000 -11.2361 -12.8039 4.46277 0 0 -203.905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 385000 -11771.1 -110.116 -143.399 -110.116 -11568.7 -212.002 -147.554 -215.688 -13934.5 GPRESSURE: 385000 588.471 -161.919 -52.9428 -135.995 694.604 -98.6687 20.1596 -45.6365 -1313.36 PRESSAVG: 385000 723.246 -147.034 -46.3671 -147.034 662.374 -73.5595 -52.0379 -77.5236 -1395.27 GPRESSAVG: 385000 719.634 -159.75 -49.0792 -140.445 664.16 -81.3196 -58.5367 -61.5665 -1389.21 TIMING: 385000 CPU: 8935.11, 0.0233551/step Wall: 8935.11, 0.0233551/step, 36.4274 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 385000 6415.2460 12439.0071 5079.2610 259.6635 -113772.1545 1360.3940 0.7581 0.0000 35039.2983 -53178.5265 306.9925 -88217.8248 -53002.6319 308.1083 -12424.7630 -10.0948 455644.8834 -3.2156 -1.8052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING COORDINATES TO DCD FILE AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES SMD 385100 -11.0054 -13.161 4.81021 0 0 -228.114 PRESSURE: 385100 -12249.5 -215.764 -6.7114 -215.764 -11776.8 -351.179 -4.05972 -355.551 -13910.8 GPRESSURE: 385100 335.911 -83.2096 -92.7626 -6.54647 295.801 -140.238 -32.229 -236.58 -1505.31 PRESSAVG: 385100 496.209 -146.78 -51.3928 -146.78 670.393 -135.969 -50.6646 -139.149 -1221.48 GPRESSAVG: 385100 489.447 -139.669 -37.5713 -157.26 666.093 -140.122 -57.9354 -146.163 -1220.8 ENERGY: 385100 6346.8102 12243.3803 5093.2029 259.3026 -113141.1441 842.1845 0.6137 0.0000 35162.8676 -53192.7823 308.0752 -88355.6499 -53006.1508 308.7318 -12645.7001 -291.2004 457250.7124 -18.2915 -21.7533 SMD 385200 -11.2301 -13.1749 4.78499 0 0 -226.431 PRESSURE: 385200 -11994.6 -406.536 -56.5571 -406.536 -11647.4 -526.511 -50.8981 -538.969 -13120.7 GPRESSURE: 385200 527.189 -61.8677 21.0612 -46.3053 565.869 -353.27 96.4456 -523.036 -918.5 PRESSAVG: 385200 447.037 -204.37 14.597 -204.37 678.979 -235.248 19.7973 -243.773 -1082.83 GPRESSAVG: 385200 453.376 -212.343 5.10546 -197.418 670.018 -224.669 22.1469 -248.965 -1094.9 ENERGY: 385200 6402.9497 12320.8186 5023.5733 229.8355 -113534.1731 1300.0479 0.7236 0.0000 34930.0847 -53326.1398 306.0357 -88256.2244 -53140.8874 308.0071 -12254.2514 58.1859 456120.8831 14.3966 9.4970 SMD 385300 -11.0954 -14.1068 4.58146 0 0 -212.36 PRESSURE: 385300 -11379.3 -581.129 -115.114 -581.129 -11160 -124.27 -111.285 -147.024 -13785.1 GPRESSURE: 385300 654.056 -381.396 49.8684 -321.848 856.398 -77.7426 82.3863 -234.63 -1365.25 PRESSAVG: 385300 552.41 -113.5 -73.71 -113.5 571.527 -100.741 -66.124 -117.927 -1160.49 GPRESSAVG: 385300 541.01 -100.834 -70.6723 -125.785 577.185 -108.035 -70.8397 -124.017 -1159.59 ENERGY: 385300 6349.3900 12197.3464 5021.4426 235.3058 -113316.5421 1145.9601 2.0044 0.0000 35001.9547 -53363.1381 306.6654 -88365.0928 -53174.7708 308.0538 -12108.1615 48.4012 455896.7878 -12.1855 -13.7985 SMD 385400 -11.2431 -13.8038 5.0505 0 0 -245.018 PRESSURE: 385400 -11412.9 -701.85 -180.033 -701.85 -11558.5 30.1871 -180.479 13.9573 -13179.5 GPRESSURE: 385400 616.033 -318.981 110.057 -591.696 298.713 128.167 112.466 -38.5939 -1217.62 PRESSAVG: 385400 540.67 -145.815 -44.7939 -145.815 559.276 -132.643 -40.974 -154.599 -1130.14 GPRESSAVG: 385400 550.194 -142.077 -35.8588 -131.659 558.285 -130.694 -44.1498 -153.659 -1128.72 ENERGY: 385400 6388.7305 12175.7308 5071.2500 249.8162 -113432.0408 1205.2690 1.3830 0.0000 35040.1399 -53299.7213 306.9999 -88339.8612 -53114.5636 307.3778 -12050.2886 -100.9578 455750.0988 -10.0658 -6.7484 SMD 385500 -10.9347 -13.6464 4.86874 0 0 -232.459 PRESSURE: 385500 -11242.8 -120.858 87.0511 -120.858 -11696.3 -131.11 79.7934 -149.957 -12999.9 GPRESSURE: 385500 773.023 -100.755 210.264 -184.259 472.591 -30.3929 108.537 -329.851 -1073.58 PRESSAVG: 385500 628.912 -118.398 -70.217 -118.398 610.799 -69.4169 -72.9735 -86.0032 -1203.45 GPRESSAVG: 385500 631.995 -130.11 -67.6811 -128.643 615.032 -75.2862 -75.1642 -78.0341 -1198.21 ENERGY: 385500 6357.3463 12319.0139 5002.5105 249.6666 -113487.0858 1219.9051 1.2522 0.0000 35077.5692 -53259.8221 307.3278 -88337.3912 -53076.8977 307.8778 -11979.6658 57.3437 455253.4939 12.0875 16.2710 SMD 385600 -10.9101 -13.1996 4.93328 0 0 -237.012 PRESSURE: 385600 -10889.2 -209.413 -139.831 -209.413 -11233.8 -182.616 -149.989 -194.075 -12939 GPRESSURE: 385600 945.401 -0.384496 -92.0051 -25.6845 895.726 -151.247 109.548 -163.162 -1044.17 PRESSAVG: 385600 652.729 -167.161 40.1826 -167.161 587.659 -152.504 31.2798 -167.036 -1218.06 GPRESSAVG: 385600 650.58 -178.071 33.9673 -160.339 588.586 -144.434 40.8298 -162.952 -1226.04 ENERGY: 385600 6355.3400 12280.1492 5068.1803 242.1073 -113524.5471 1402.5850 1.4522 0.0000 35024.5167 -53150.2163 306.8630 -88174.7331 -52968.3462 308.1307 -11687.3350 265.6533 455405.0052 7.4420 4.3754 SMD 385700 -10.7183 -12.9915 5.05025 0 0 -245.209 PRESSURE: 385700 -11936.5 -383.967 -213.631 -383.967 -12267.2 -234.573 -215.846 -246.789 -13279 GPRESSURE: 385700 207.019 -220.49 -71.8639 -246.935 -133.682 -178.28 11.407 -198.859 -1315.95 PRESSAVG: 385700 671.475 -164.003 12.7325 -164.003 630.392 -86.6956 3.4345 -97.1516 -1270.49 GPRESSAVG: 385700 670.151 -159.967 10.7809 -162.175 623.139 -96.2767 -0.436348 -103.728 -1257.3 ENERGY: 385700 6338.2221 12246.9784 5072.2738 233.6162 -113200.4031 1065.7863 1.2687 0.0000 35034.5380 -53207.7197 306.9508 -88242.2577 -53016.8278 308.5779 -12494.2587 -414.2050 456935.6880 10.4572 11.9976 SMD 385800 -10.698 -13.0253 4.83463 0 0 -230.297 PRESSURE: 385800 -11718.3 -303.099 -129.949 -303.099 -11843.1 -352.797 -128.468 -359.695 -13117.4 GPRESSURE: 385800 788.301 -315.609 156.519 -253.871 725.607 -304.996 68.2716 -210.838 -871.711 PRESSAVG: 385800 565.627 -138.826 4.07368 -138.826 615.415 -208.93 4.64521 -219.005 -1241 GPRESSAVG: 385800 567.653 -130.886 -2.21433 -140.11 623.628 -200.399 4.39183 -217.923 -1243.44 ENERGY: 385800 6347.6160 12207.6187 5100.3850 237.1569 -113455.8347 1242.7351 0.7931 0.0000 35055.4157 -53264.1141 307.1338 -88319.5299 -53078.9157 307.5549 -12226.2550 214.0658 456624.0332 -19.9851 -17.3868 SMD 385900 -11.6396 -12.9196 4.42251 0 0 -201.733 PRESSURE: 385900 -11581.1 -157.366 -276.529 -157.366 -11819.2 324.717 -285.869 313.13 -14085.7 GPRESSURE: 385900 732.637 -101.355 -126.421 -87.9108 523.99 315.127 -169.918 92.8734 -1576.11 PRESSAVG: 385900 637.57 -177.998 11.133 -177.998 630.595 -123.187 5.5822 -132.203 -1236.6 GPRESSAVG: 385900 640.06 -172.872 12.1852 -174.796 623.866 -125.604 0.383941 -137.512 -1240.23 ENERGY: 385900 6333.1155 12338.7394 5067.2304 236.0723 -113546.0936 1228.5030 1.2574 0.0000 35009.9415 -53331.2341 306.7353 -88341.1757 -53147.2071 307.3532 -12495.3435 -106.4934 456423.6880 10.5228 7.8979 SMD 386000 -11.3838 -12.579 4.38511 0 0 -199.204 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 386000 -11592.4 -307.607 90.7233 -307.607 -11577.6 286.287 79.2693 273.813 -13026 GPRESSURE: 386000 661.998 -192.302 150.588 -213.922 833.222 158.603 27.1567 248.5 -855.455 PRESSAVG: 386000 657.757 -170.692 19.8867 -170.692 623.498 0.409536 9.40977 -12.9607 -1302.47 GPRESSAVG: 386000 649.666 -170.5 17.9165 -180.077 625.485 3.12912 17.6366 -17.5565 -1309.49 TIMING: 386000 CPU: 8958.39, 0.0232738/step Wall: 8958.39, 0.0232738/step, 36.2941 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 386000 6328.8838 12109.3069 5082.1919 266.2694 -113894.6785 1508.3205 1.4645 0.0000 35342.9665 -53255.2749 309.6531 -88598.2414 -53071.1631 308.9270 -12065.3480 213.2550 455438.1273 -7.0721 -11.4458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 386000 WRITING COORDINATES TO DCD FILE AT STEP 386000 WRITING COORDINATES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART VELOCITIES SMD 386100 -10.7539 -12.6003 4.52196 0 0 -208.781 PRESSURE: 386100 -11364.3 -333.195 -68.8097 -333.195 -11313.2 -69.6742 -81.4797 -89.6183 -13132.9 GPRESSURE: 386100 809.636 -133.041 87.4585 -141.661 587.088 -207.334 47.2999 -226.344 -843.311 PRESSAVG: 386100 517.157 -195.759 67.8075 -195.759 646.57 -129.051 58.07 -144.616 -1131.28 GPRESSAVG: 386100 518.425 -206.632 78.0065 -186.406 640.356 -136.327 58.1439 -136.701 -1124.46 ENERGY: 386100 6209.0753 12224.1994 5069.5659 263.9287 -113544.4751 1231.0946 1.8390 0.0000 35243.6269 -53301.1453 308.7827 -88544.7722 -53113.9565 308.3711 -11936.7864 184.4707 456510.5946 10.8156 11.4390 SMD 386200 -10.606 -12.6147 4.54712 0 0 -210.599 PRESSURE: 386200 -11338.5 -177.415 -52.0576 -177.415 -11547.4 -18.4238 -67.074 -26.5559 -13176.5 GPRESSURE: 386200 515.72 -86.8575 30.6507 -89.8553 639.643 -45.1741 53.0173 -87.5863 -1190.06 PRESSAVG: 386200 655.623 -185.313 -82.5566 -185.313 618.069 -139.13 -94.7486 -154.25 -1183.36 GPRESSAVG: 386200 651.553 -189.599 -87.8736 -178.772 630.221 -129.868 -109.193 -153.712 -1189.52 ENERGY: 386200 6274.8074 12345.5241 5079.8251 242.0170 -114010.3062 1658.1174 1.3760 0.0000 35041.8622 -53366.7771 307.0150 -88408.6392 -53182.3068 307.5563 -12020.8053 -11.5664 456013.5531 30.1117 30.7525 SMD 386300 -10.4497 -12.9482 4.81962 0 0 -229.602 PRESSURE: 386300 -10879.1 -282.175 -601.365 -282.175 -11306.6 317.389 -612.531 311.646 -13517.4 GPRESSURE: 386300 864.705 -316.397 -350.212 -239.296 889.858 84.5038 -321.127 288.399 -1172.59 PRESSAVG: 386300 567.777 -242.884 -109.615 -242.884 597.419 -95.4341 -120.201 -99.9741 -1309.05 GPRESSAVG: 386300 577.134 -231.82 -109.498 -250.397 589.686 -110.852 -108.525 -99.1508 -1306.83 ENERGY: 386300 6354.7807 12177.0097 5065.7101 238.6823 -113732.0653 1564.8634 0.7992 0.0000 34885.9471 -53444.2729 305.6490 -88330.2200 -53267.9167 307.3725 -11901.0227 193.9917 457068.2565 -47.9496 -46.6695 SMD 386400 -10.5851 -13.0924 4.88309 0 0 -234.081 PRESSURE: 386400 -11172.6 -522.27 -129.82 -522.27 -11291.9 11.5034 -145.52 1.84245 -13434.3 GPRESSURE: 386400 791.707 -322.069 -15.2535 -460.564 790.107 -51.0976 24.8604 24.1645 -1106.19 PRESSAVG: 386400 535.077 -254.875 -136.368 -254.875 609.947 12.7387 -148.228 6.35261 -1172.52 GPRESSAVG: 386400 532.236 -264.327 -141.438 -261.317 611.17 26.0849 -141.087 8.39558 -1164.78 ENERGY: 386400 6260.6448 12251.5042 5078.0563 249.8393 -113866.1271 1647.5868 1.2189 0.0000 34945.5232 -53431.7536 306.1709 -88377.2768 -53254.5735 306.8782 -11966.2926 158.5407 456450.0441 -9.1653 -7.1251 SMD 386500 -10.7972 -13.1375 5.01561 0 0 -243.358 PRESSURE: 386500 -11988.8 -238.626 -117.541 -238.626 -11772.5 -12.2763 -121.846 -29.4895 -13917.8 GPRESSURE: 386500 17.8423 -98.1499 70.5778 -133.518 494.076 57.4757 -208.042 -189.541 -1554.61 PRESSAVG: 386500 536.92 -213.581 -151.059 -213.581 735.627 -87.3119 -161.349 -98.7946 -1238.97 GPRESSAVG: 386500 530.401 -213.493 -153.366 -210.274 739.946 -95.9663 -164.545 -109.113 -1244.17 ENERGY: 386500 6197.0115 12195.6001 5111.3589 249.0390 -113538.5283 1133.1828 1.1172 0.0000 35123.7089 -53527.5099 307.7321 -88651.2189 -53337.6517 307.5225 -12559.7150 -347.5633 457371.7579 11.1907 8.7263 SMD 386600 -11.0042 -13.041 4.76186 0 0 -225.797 PRESSURE: 386600 -11172.5 -279.224 -279.904 -279.224 -11227.1 -73.4463 -288.217 -85.7761 -12850.2 GPRESSURE: 386600 1181.55 -39.1074 -146.684 -155.108 993.101 37.5065 -295.952 -17.8136 -531.773 PRESSAVG: 386600 493.916 -209.078 -45.3032 -209.078 663.337 -24.3259 -51.5036 -38.4658 -1232.62 GPRESSAVG: 386600 506.953 -192.303 -43.0589 -209.201 660.547 -23.2277 -57.0212 -37.939 -1229.35 ENERGY: 386600 6247.7215 12340.1878 5125.9420 243.0764 -113851.5610 1352.3455 1.0230 0.0000 34934.6253 -53606.6395 306.0755 -88541.2648 -53422.1667 307.3944 -11749.9500 547.6258 455799.9548 -25.1226 -20.6160 SMD 386700 -10.8925 -13.0505 4.47709 0 0 -206.081 PRESSURE: 386700 -12266.3 -231.137 -472.975 -231.137 -11710.1 -37.0649 -490.042 -42.1833 -13293.4 GPRESSURE: 386700 25.0865 -127.251 -583.111 -163.092 537.222 52.0961 -473.914 -143.992 -1240.14 PRESSAVG: 386700 638.771 -124.194 -10.6403 -124.194 694.643 -26.4363 -23.2793 -33.4801 -1252.74 GPRESSAVG: 386700 640.338 -129.812 -6.68437 -128.735 686.545 -13.6354 -16.4723 -24.2108 -1253.33 ENERGY: 386700 6354.7242 12221.3736 5111.9300 251.2426 -113742.7965 1229.7694 1.3648 0.0000 34917.7537 -53654.6380 305.9276 -88572.3917 -53468.6501 307.1546 -12423.2666 -225.9442 456299.2292 26.8915 24.5176 SMD 386800 -10.4515 -12.8693 4.79776 0 0 -228.43 PRESSURE: 386800 -11431.4 -220.588 314.35 -220.588 -11950.9 83.8374 308.563 79.833 -13612.9 GPRESSURE: 386800 596.449 -130.009 95.8585 -171.597 520.473 84.59 6.07352 138.8 -1275.78 PRESSAVG: 386800 648.495 -273.997 -10.8309 -273.997 664.575 38.4108 -23.9969 38.3581 -1293.72 GPRESSAVG: 386800 631.161 -279.841 -14.2058 -264.154 666.461 35.3794 -24.0435 31.3267 -1292.03 ENERGY: 386800 6231.3020 12179.3452 5161.3901 234.0792 -113771.0320 1318.5418 0.5223 0.0000 35025.4742 -53620.3772 306.8714 -88645.8514 -53439.0444 306.8599 -12331.7388 -52.9511 456271.3175 6.4496 1.8647 SMD 386900 -10.4777 -12.4892 4.71102 0 0 -222.473 PRESSURE: 386900 -11711.1 -192.518 511.67 -192.518 -11734.7 -78.2468 508.498 -77.0015 -13906.8 GPRESSURE: 386900 221.429 -129.849 333.862 -98.3238 260.796 -203.94 289.027 -116.774 -1551.25 PRESSAVG: 386900 559.875 -212.053 88.5683 -212.053 693.029 -86.6419 84.6514 -88.0711 -1338.11 GPRESSAVG: 386900 558.459 -217.759 88.604 -218.96 696.381 -96.3529 80.7448 -87.5777 -1332.42 ENERGY: 386900 6357.4883 12298.3748 5097.9099 263.0332 -113756.3017 1225.3406 0.6920 0.0000 34943.1183 -53570.3446 306.1499 -88513.4629 -53392.0297 306.7404 -12450.8641 -356.3429 456208.6194 -28.4021 -25.8585 SMD 387000 -10.9397 -12.8528 4.73347 0 0 -224.102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 387000 -11327 -331.858 386.499 -331.858 -10564 -150.621 392.473 -150.698 -13093.3 GPRESSURE: 387000 872.776 -360.145 -8.09021 -395.919 1177.16 -111.203 473.805 -109.54 -948.87 PRESSAVG: 387000 528.842 -167.512 60.7586 -167.512 667.374 -116.019 61.843 -115.354 -1189.29 GPRESSAVG: 387000 542.29 -164.123 65.9343 -168.846 662.504 -108.703 59.0066 -112.557 -1193.41 TIMING: 387000 CPU: 8981.7, 0.0233156/step Wall: 8981.7, 0.0233156/step, 36.3529 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 387000 6295.0943 12160.4222 5094.5449 261.9742 -113891.3770 1465.5694 0.5227 0.0000 35116.8208 -53496.4284 307.6717 -88613.2493 -53308.6029 307.6621 -11661.4160 367.0235 455569.1085 2.3097 3.7956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 387000 WRITING COORDINATES TO DCD FILE AT STEP 387000 WRITING COORDINATES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART VELOCITIES SMD 387100 -10.9399 -12.8561 4.61009 0 0 -215.6 PRESSURE: 387100 -11814.3 29.9753 41.3744 29.9753 -12026.6 -164.13 48.5937 -163.019 -14039.8 GPRESSURE: 387100 587.823 -61.0904 139.306 -16.1501 357.45 -33.9762 -54.5783 56.475 -1420.06 PRESSAVG: 387100 514.337 -189.813 102.634 -189.813 686.239 -59.933 110.429 -58.4039 -1234.11 GPRESSAVG: 387100 520.233 -189.494 101.436 -192.208 694.797 -58.3139 124.275 -54.665 -1233.19 ENERGY: 387100 6273.8470 12151.4052 5084.5859 246.0400 -113746.3148 1327.3056 0.4993 0.0000 35173.7438 -53488.8880 308.1705 -88662.6318 -53302.9937 308.0593 -12626.8971 -158.2632 455776.2210 -11.1788 -6.0538 SMD 387200 -10.7499 -12.7508 5.05929 0 0 -246.879 PRESSURE: 387200 -11902.5 4.48787 -41.0032 4.48787 -11408.8 -65.8094 -38.9002 -67.8508 -13941.1 GPRESSURE: 387200 754.471 -184.428 225.002 -24.8264 860.725 -57.8923 22.0928 1.406 -1467.75 PRESSAVG: 387200 516.425 -207.037 123.528 -207.037 641.375 -151.404 129.291 -149.03 -1198.82 GPRESSAVG: 387200 511.535 -209.693 117.602 -200.616 643.931 -152.707 122.647 -145.177 -1204.2 ENERGY: 387200 6270.4352 12242.4075 5085.7672 233.8532 -113593.6631 1242.2285 0.2150 0.0000 35005.0846 -53513.6718 306.6928 -88518.7564 -53335.4811 307.4440 -12417.4795 49.1476 455818.3221 -13.6717 -16.2451 SMD 387300 -10.9995 -12.715 5.32924 0 0 -265.705 PRESSURE: 387300 -11394.2 -338.422 -215.399 -338.422 -11537.6 -65.4363 -214.879 -59.0792 -13133 GPRESSURE: 387300 976.882 -267.482 82.8386 -158.838 874.416 -281.849 -82.5159 -77.6775 -973.133 PRESSAVG: 387300 661.653 -115.291 71.7873 -115.291 614.019 -71.6225 73.7327 -71.0748 -1130.86 GPRESSAVG: 387300 649.988 -116.702 75.9977 -118.507 604.301 -71.9001 60.0844 -71.5245 -1131.39 ENERGY: 387300 6222.1810 12202.9550 5053.6780 252.2038 -113541.9002 1371.1351 0.1995 0.0000 34986.5916 -53452.9563 306.5308 -88439.5479 -53268.8592 307.0937 -12021.5854 292.7217 455995.1849 48.2716 40.9655 SMD 387400 -11.0166 -12.5197 4.74721 0 0 -225.335 PRESSURE: 387400 -12253.3 36.1973 -586.407 36.1973 -11629.8 -361.988 -582.527 -355.011 -12761 GPRESSURE: 387400 322.758 11.0319 -156.024 21.4044 960.344 -157.864 -229.282 -174.48 -566.281 PRESSAVG: 387400 503.026 -84.1411 -10.234 -84.1411 570.616 -184.559 -6.96241 -178.916 -1064.67 GPRESSAVG: 387400 509.782 -82.8984 -14.5045 -82.5144 566.338 -172.234 2.46206 -185.338 -1062.06 ENERGY: 387400 6317.4430 12207.1481 5075.4796 237.7292 -113822.0157 1519.0046 0.8712 0.0000 34941.7548 -53522.5851 306.1379 -88464.3400 -53342.8345 307.5195 -12214.6796 238.9404 457437.6126 2.9914 4.6857 SMD 387500 -11.0347 -12.8083 5.00099 0 0 -243.037 PRESSURE: 387500 -11445.8 34.6806 -448.27 34.6806 -11312.4 -267.869 -443.409 -274.787 -13085.6 GPRESSURE: 387500 837.706 3.71888 -149.501 -34.5642 788.504 -125.426 40.7967 -53.6348 -1023.45 PRESSAVG: 387500 523.587 -120.432 1.34023 -120.432 602.45 -65.4641 3.64481 -68.2496 -1058.13 GPRESSAVG: 387500 520.384 -106.869 -3.32747 -117.208 613.71 -84.74 2.13687 -65.6283 -1066.5 ENERGY: 387500 6319.2383 12114.1149 5065.4205 250.5637 -113925.9482 1615.2691 0.6446 0.0000 35058.6962 -53502.0009 307.1625 -88560.6971 -53324.0597 307.0653 -11947.9359 200.9183 455981.4964 22.6355 22.5329 SMD 387600 -11.5226 -13.2849 4.69027 0 0 -221.518 PRESSURE: 387600 -11608.8 46.618 -330.076 46.618 -11656 -175.563 -339.492 -191.215 -12893.8 GPRESSURE: 387600 404.356 -92.1644 136.385 3.79007 264.001 97.5986 98.1015 10.7079 -1060.24 PRESSAVG: 387600 518.818 -153.633 -79.4805 -153.633 619.734 -94.661 -78.3723 -109.074 -1136.29 GPRESSAVG: 387600 520.351 -157.117 -75.1095 -157.424 613.8 -87.7047 -81.4536 -109.227 -1135.81 ENERGY: 387600 6244.6610 12296.1897 5037.7609 248.8263 -113849.4807 1455.1732 2.1503 0.0000 35093.2761 -53471.4433 307.4655 -88564.7194 -53291.0310 307.6316 -12052.8570 -130.6282 456444.6696 0.7534 -0.5521 SMD 387700 -11.4345 -13.1422 4.99965 0 0 -243.083 PRESSURE: 387700 -11453.9 239.452 110.181 239.452 -11515.8 33.4033 105.921 33.2411 -13140.8 GPRESSURE: 387700 898.668 376.581 78.3028 269.397 692.486 307.424 87.2834 67.5212 -830.887 PRESSAVG: 387700 540.935 45.8169 -32.6466 45.8169 531.521 -13.6782 -41.0843 -20.0284 -1112.6 GPRESSAVG: 387700 543.947 39.6239 -33.6006 45.388 533.051 -14.8194 -50.6818 -24.8287 -1102.63 ENERGY: 387700 6219.8980 12264.9482 5043.3775 227.5765 -113888.6045 1455.5323 1.2432 0.0000 35231.2978 -53444.7309 308.6747 -88676.0287 -53253.3450 307.4640 -12036.8293 253.4221 456347.4712 -13.3826 -8.5445 SMD 387800 -11.1158 -12.6261 5.32378 0 0 -265.673 PRESSURE: 387800 -12085.2 -509.713 -189.49 -509.713 -11759.2 12.0933 -189.204 11.9115 -13134.9 GPRESSURE: 387800 170.031 -349.229 -14.0095 -425.134 234.757 -206.628 -56.969 46.8764 -1228.98 PRESSAVG: 387800 631.286 -61.8035 21.7238 -61.8035 593.257 37.5339 18.4203 37.04 -1231.17 GPRESSAVG: 387800 634.286 -50.844 26.7715 -60.6698 598.041 33.8671 24.5603 25.2323 -1234.71 ENERGY: 387800 6272.1743 12194.7275 5085.1176 230.2993 -113419.9416 1207.1424 1.4189 0.0000 35011.2321 -53417.8295 306.7466 -88429.0616 -53228.8358 306.9205 -12326.4245 -274.7296 456623.1257 -2.2074 -0.7926 SMD 387900 -10.8871 -12.2833 5.10573 0 0 -250.592 PRESSURE: 387900 -11389.9 -463.496 -43.8223 -463.496 -11581.9 255.596 -51.2709 258.582 -13925.5 GPRESSURE: 387900 731.051 -225.692 75.6787 -276.221 643.34 10.0749 -8.10311 197.179 -1390.34 PRESSAVG: 387900 499.008 -205.581 60.1575 -205.581 656.215 -14.8885 56.6929 -15.2791 -1191.76 GPRESSAVG: 387900 497.448 -211.503 65.3512 -197.7 660.654 -11.0283 60.484 -4.55802 -1192.73 ENERGY: 387900 6321.5663 12349.9954 5068.0598 225.3734 -113591.1749 1258.0960 1.0037 0.0000 35031.8097 -53335.2704 306.9269 -88367.0801 -53152.5762 307.7568 -12299.1433 -5.3173 456297.6313 -12.1794 -11.5414 SMD 388000 -10.4452 -12.179 5.0595 0 0 -247.449 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 388000 -11705.7 -607.452 -196.371 -607.452 -11492.4 167.526 -207.964 161.447 -13476.2 GPRESSURE: 388000 741.045 -309.652 -62.0607 -377.144 589.112 148.598 -224.586 146.6 -1351.54 PRESSAVG: 388000 576.599 -171.66 -68.3161 -171.66 736.146 -0.0825967 -75.054 -1.25941 -1290.04 GPRESSAVG: 388000 572.804 -165.119 -76.3799 -188.13 730.623 -2.08892 -66.8943 5.31223 -1289.59 TIMING: 388000 CPU: 9004.87, 0.023172/step Wall: 9004.87, 0.023172/step, 36.1226 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 388000 6412.7338 12181.8128 5075.1366 237.2339 -113312.3410 1197.8167 1.2357 0.0000 34841.8754 -53364.4959 305.2628 -88206.3714 -53182.9995 308.0063 -12224.7741 -7.1262 455645.2658 7.5671 4.6119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 388000 WRITING COORDINATES TO DCD FILE AT STEP 388000 WRITING COORDINATES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART VELOCITIES SMD 388100 -10.7805 -12.2151 5.15608 0 0 -254.229 PRESSURE: 388100 -11774.9 -405.618 15.2892 -405.618 -11796.4 -70.0811 -0.17454 -70.7378 -13363.2 GPRESSURE: 388100 501.521 -352.568 63.1146 -307.964 298.921 -17.5767 -115.235 37.5503 -1267.81 PRESSAVG: 388100 526.415 -110.735 -13.5714 -110.735 665.303 15.4172 -29.1079 12.4635 -1156.95 GPRESSAVG: 388100 519.18 -115.097 -9.92037 -105.204 662.397 18.8664 -37.9044 16.4866 -1152.09 ENERGY: 388100 6318.1281 12147.5179 5141.5154 235.1246 -113443.9155 1244.3623 1.9847 0.0000 34989.3890 -53365.8935 306.5553 -88355.2825 -53182.4106 307.8947 -12311.5190 -155.7889 456623.4326 11.5901 9.8294 SMD 388200 -11.0714 -11.9057 4.89745 0 0 -236.329 PRESSURE: 388200 -11412.6 -253.018 -86.9619 -253.018 -10750.9 -187.093 -94.1648 -191.239 -12412.5 GPRESSURE: 388200 1212.34 -61.4873 7.95784 -16.9559 1302.14 -233.323 40.2846 -90.3915 -287.055 PRESSAVG: 388200 506.35 -90.9435 -103.694 -90.9435 620.273 20.051 -113.738 17.6837 -1163.98 GPRESSAVG: 388200 515.596 -99.3342 -101.886 -88.0361 612.018 13.7098 -112.113 16.1807 -1169.62 ENERGY: 388200 6344.4042 12164.1730 5083.2003 240.1264 -113777.1954 1557.4485 2.2308 0.0000 34929.0571 -53456.5551 306.0267 -88385.6121 -53270.4733 306.8307 -11525.3244 742.4765 455021.2971 -12.4515 -14.0033 LDB: ============= START OF LOAD BALANCING ============== 9053.92 LDB: ============== END OF LOAD BALANCING =============== 9053.92 SMD 388300 -10.8494 -12.1537 4.71405 0 0 -223.657 PRESSURE: 388300 -12064.5 -104.242 214.245 -104.242 -12284 -175.519 201.46 -176.938 -13426.6 GPRESSURE: 388300 -37.6664 -101.346 120.844 -65.0779 -177.342 -143.164 243.789 -13.5193 -1499.57 PRESSAVG: 388300 531.055 -94.7095 -5.82697 -94.7095 657.376 -106.219 -16.866 -107.104 -1100.12 GPRESSAVG: 388300 525.535 -91.3653 -3.66601 -96.6023 658.743 -108.916 -11.2197 -104.356 -1101.53 ENERGY: 388300 6292.0931 12279.0245 5062.2476 239.7730 -113460.4720 1016.4323 1.3053 0.0000 35158.9027 -53410.6934 308.0404 -88569.5962 -53224.6711 308.1226 -12591.7158 -571.5246 455739.3043 29.4375 27.5827 LDB: ============= START OF LOAD BALANCING ============== 9056.24 LDB: TIME 9056.24 LOAD: AVG 1.54011 MAX 1.57458 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25776 LDB: TIME 9056.24 LOAD: AVG 1.54011 MAX 1.57458 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25776 LDB: ============== END OF LOAD BALANCING =============== 9056.24 SMD 388400 -10.8613 -12.6791 4.57436 0 0 -214.021 PRESSURE: 388400 -11321.4 -74.9231 -162.447 -74.9231 -11915.6 -377.152 -162.844 -380.968 -13523.1 GPRESSURE: 388400 592.08 21.3816 -275.825 2.67746 405.663 -307.123 -10.702 -104.81 -1365.19 PRESSAVG: 388400 614.693 -87.7477 22.3188 -87.7477 540.544 2.4322 16.6063 -2.66622 -1168.61 GPRESSAVG: 388400 614.343 -90.4674 21.3622 -82.1832 550.963 4.17539 10.7743 -6.41955 -1170.45 ENERGY: 388400 6328.1834 12167.0290 5051.9684 241.1974 -113565.7732 1317.9713 1.0252 0.0000 35023.1627 -53435.2358 306.8512 -88458.3985 -53252.6739 307.8876 -12253.3693 -122.4841 455050.3302 -4.4586 -1.7152 SMD 388500 -11.5767 -12.2338 4.91446 0 0 -237.72 PRESSURE: 388500 -11481.9 -186.496 -297.199 -186.496 -11639.5 -234.933 -294.457 -227.902 -13325.2 GPRESSURE: 388500 665.075 -22.2174 -277.799 -60.0027 855.167 -60.9882 -12.2979 -103.638 -1120.41 PRESSAVG: 388500 675.607 -103.63 -122.8 -103.63 650.359 23.9505 -121.54 26.5663 -1296.87 GPRESSAVG: 388500 681.112 -101.668 -130.163 -101.731 652.324 31.7933 -113.586 19.9376 -1287.82 ENERGY: 388500 6330.9087 12144.3349 5019.4852 263.9093 -113494.8646 1151.7131 0.4283 0.0000 35135.3531 -53448.7322 307.8341 -88584.0853 -53270.1309 307.4271 -12148.8855 133.2780 454885.0982 9.6979 15.2038 SMD 388600 -11.7063 -12.3045 4.98247 0 0 -242.514 PRESSURE: 388600 -11851.4 -6.27172 337.485 -6.27172 -12030.9 216.017 347.725 224.136 -13109.5 GPRESSURE: 388600 444.073 89.7208 217.418 128.551 403.196 89.0504 145.482 118.392 -1156.92 PRESSAVG: 388600 533.029 -85.4655 24.0453 -85.4655 580.416 -74.1908 31.757 -66.9394 -1135.75 GPRESSAVG: 388600 526.37 -87.8453 27.5187 -93.1972 588.858 -80.4868 24.8857 -67.3678 -1134.88 ENERGY: 388600 6202.5730 12311.3597 5047.2268 248.6552 -113238.8693 1082.3147 0.5575 0.0000 34974.9840 -53371.1985 306.4291 -88346.1825 -53185.7592 306.5086 -12330.6296 -103.2177 455042.1887 -7.4363 -6.5498 SMD 388700 -10.948 -12.3711 4.48536 0 0 -208.045 PRESSURE: 388700 -11334.2 -78.7541 -251.418 -78.7541 -11061.6 118.094 -244.16 129.789 -13379.1 GPRESSURE: 388700 1037.26 159.424 -267.656 20.1591 1186.6 70.1175 78.672 130.322 -889.196 PRESSAVG: 388700 647.147 -32.5314 13.8485 -32.5314 618.346 0.793512 24.3084 10.6657 -1147.35 GPRESSAVG: 388700 650.588 -30.0773 20.0244 -27.4208 609.201 7.6256 22.0668 12.7235 -1159.48 ENERGY: 388700 6334.1219 12139.3180 4972.9535 261.5639 -113432.3361 1352.4139 0.5481 0.0000 35054.3496 -53317.0673 307.1244 -88371.4169 -53131.5782 307.7662 -11924.9550 444.8883 455003.0147 39.3801 33.4370 SMD 388800 -10.9891 -12.289 4.68267 0 0 -221.824 PRESSURE: 388800 -11340.9 7.422 142.132 7.422 -11439.4 -228.154 135.391 -222.53 -13499.8 GPRESSURE: 388800 782.614 235.301 402.806 221.112 723.72 -46.9607 394.323 -140.953 -1238.67 PRESSAVG: 388800 562.84 -35.9772 -29.1757 -35.9772 603.872 -112.833 -26.9473 -106.743 -1290.51 GPRESSAVG: 388800 564.384 -32.8228 -39.8704 -35.1632 596.176 -114.805 -21.1197 -111.062 -1284.55 ENERGY: 388800 6239.0610 12248.1441 5055.4335 246.0380 -113410.1891 1249.0599 0.3340 0.0000 35038.1357 -53333.9830 306.9824 -88372.1187 -53153.5628 307.8572 -12093.3698 89.2211 455136.0171 -41.2676 -41.3287 SMD 388900 -11.4025 -12.1046 4.64944 0 0 -219.584 PRESSURE: 388900 -11377.9 -223.658 -479.287 -223.658 -11000.1 -353.317 -485.277 -344.146 -13217 GPRESSURE: 388900 853.83 108.945 -236.401 -13.8958 1037.97 -170.573 -265.822 -110.32 -1020.06 PRESSAVG: 388900 591.298 -0.727263 -87.4869 -0.727263 736.697 -32.7586 -96.2762 -23.0957 -1236.84 GPRESSAVG: 388900 585.625 1.11889 -79.4202 -7.21223 735.907 -36.6746 -99.4219 -13.6198 -1233.62 ENERGY: 388900 6328.1758 12135.2305 5053.3660 235.9668 -113329.1961 1185.0844 0.4633 0.0000 34970.0936 -53420.8157 306.3862 -88390.9093 -53236.5780 307.4741 -11864.9954 290.5783 454290.6446 30.3839 29.3021 SMD 389000 -11.3493 -12.387 5.28233 0 0 -263.626 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 389000 -12166.7 -285.155 -69.2914 -285.155 -11722.8 -131.654 -77.2657 -127.139 -13535.4 GPRESSURE: 389000 424.48 -11.326 218.526 -97.191 621.712 -207.917 15.8317 -120.476 -1262.58 PRESSAVG: 389000 576.036 -70.3409 -134.131 -70.3409 714.184 -95.4757 -141.853 -85.8041 -1212.82 GPRESSAVG: 389000 584.68 -68.8121 -135.594 -76.5298 710.469 -83.5285 -146.32 -94.2319 -1215.24 TIMING: 389000 CPU: 9028.12, 0.0232502/step Wall: 9028.12, 0.0232502/step, 36.2381 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 389000 6396.6052 12080.7591 5057.5841 268.9382 -113344.8207 1152.7481 0.9096 0.0000 35012.3827 -53374.8937 306.7567 -88387.2764 -53186.7986 307.2302 -12474.9771 -72.1285 454401.0428 25.7989 26.6371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 389000 WRITING COORDINATES TO DCD FILE AT STEP 389000 WRITING COORDINATES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART VELOCITIES SMD 389100 -11.2 -12.616 4.91417 0 0 -238.116 PRESSURE: 389100 -11392.9 -89.3113 -488.496 -89.3113 -11281 -79.2236 -485.863 -79.6705 -13183.2 GPRESSURE: 389100 992.002 -199.06 -143.115 -26.5138 1156.04 59.6603 -171.616 -76.2878 -958.664 PRESSAVG: 389100 474.666 -39.5406 -186.41 -39.5406 531.124 -77.3601 -186.259 -74.3059 -1183.57 GPRESSAVG: 389100 477.323 -38.3853 -185.806 -41.1107 543.423 -88.6145 -179.886 -74.1304 -1184.8 ENERGY: 389100 6359.0979 12155.0745 5099.9818 253.0793 -113598.7077 1398.7150 0.2491 0.0000 34979.2555 -53353.2547 306.4665 -88332.5102 -53171.7693 307.6536 -11952.3527 396.4603 454435.7678 -59.2601 -54.6837 SMD 389200 -10.8156 -12.4175 4.76759 0 0 -228.001 PRESSURE: 389200 -12064.1 -552.394 69.4968 -552.394 -11685.5 328.401 67.5261 330.3 -14129.8 GPRESSURE: 389200 278.395 -556.135 219.089 -372.339 373.968 275.424 42.4422 54.3834 -1825.33 PRESSAVG: 389200 543.713 1.70116 -57.562 1.70116 711.73 -34.1097 -57.9119 -32.6072 -1251.02 GPRESSAVG: 389200 533.486 -5.97959 -60.4413 17.1412 704.294 -43.0678 -61.7941 -33.4293 -1251.26 ENERGY: 389200 6385.7616 12125.5391 5049.9052 253.4601 -113477.2019 1262.1617 0.6358 0.0000 35151.7086 -53248.0299 307.9774 -88399.7385 -53065.5792 307.2642 -12626.4776 -390.9884 455197.9877 1.4743 -4.4939 SMD 389300 -10.6876 -12.3751 4.57825 0 0 -214.916 PRESSURE: 389300 -12041.1 -269.857 -209.01 -269.857 -11792 -164.656 -203.791 -168.893 -13995.2 GPRESSURE: 389300 377.35 -110.08 -63.746 38.7124 220.118 -244.985 -162.906 -233.637 -1745.39 PRESSAVG: 389300 586.965 -86.0112 -50.137 -86.0112 759.692 -81.2886 -50.41 -81.9993 -1280.2 GPRESSAVG: 389300 583.787 -85.5629 -50.8534 -88.6353 756.923 -73.3254 -48.4187 -77.2368 -1275.21 ENERGY: 389300 6361.8265 12242.2717 5051.8004 237.2469 -113320.8636 1152.7451 0.7968 0.0000 35058.9468 -53215.2296 307.1647 -88274.1764 -53029.5779 307.7954 -12609.4187 -382.6405 455658.7721 22.1525 21.8317 SMD 389400 -11.0462 -12.6361 4.60412 0 0 -216.783 PRESSURE: 389400 -11265.4 -105.528 -247.77 -105.528 -11337.7 -62.7095 -249.249 -59.4996 -13089.1 GPRESSURE: 389400 878.474 -87.8082 -59.3827 -14.0786 1079.92 -172.25 -31.9775 -117.287 -1055.12 PRESSAVG: 389400 436.537 -54.9548 -55.0521 -54.9548 669.403 -66.1887 -51.644 -67.2524 -1280.03 GPRESSAVG: 389400 437.519 -56.4589 -48.8559 -57.7186 677.865 -60.6064 -60.2276 -75.8997 -1282.3 ENERGY: 389400 6412.3990 12215.0497 5007.6287 238.8486 -113788.3395 1570.6700 0.8556 0.0000 35167.6844 -53175.2034 308.1174 -88342.8879 -52999.5035 308.3847 -11897.4013 301.0905 454464.3241 -58.0313 -55.6393 SMD 389500 -11.2625 -12.4866 4.86887 0 0 -235.247 PRESSURE: 389500 -11322.7 260.819 33.6169 260.819 -12067.5 -181.291 38.7284 -190.928 -13336.5 GPRESSURE: 389500 639.106 153.389 228.821 207.095 452.738 -228.66 -23.2937 -221.389 -1188.38 PRESSAVG: 389500 663.81 -84.7987 83.7563 -84.7987 566.323 -68.1463 87.4142 -74.538 -1231.2 GPRESSAVG: 389500 667.504 -88.6129 77.3964 -95.1329 561.868 -75.606 90.5269 -55.0938 -1236.72 ENERGY: 389500 6328.9969 12204.4717 5051.0346 243.0259 -113391.5690 1022.3278 1.1394 0.0000 35341.6420 -53198.9307 309.6415 -88540.5727 -53019.2757 308.6769 -12242.2388 -32.1784 455443.7747 -0.3559 -2.4508 SMD 389600 -11.268 -12.5053 5.31182 0 0 -266.092 PRESSURE: 389600 -11356.8 -81.8161 -112.873 -81.8161 -11967.8 -164.352 -115.305 -166.427 -12835.8 GPRESSURE: 389600 762.052 -26.394 -64.0365 -169.372 428.558 -214.504 -217.267 -71.7147 -644.959 PRESSAVG: 389600 698.995 -65.5263 3.18964 -65.5263 503.689 -74.8167 2.50319 -80.5279 -1218.61 GPRESSAVG: 389600 701.828 -55.318 0.993729 -63.059 506.318 -62.4415 4.79649 -93.5456 -1212.17 ENERGY: 389600 6361.9157 12260.5318 5089.5787 264.1510 -114021.6969 1650.4445 0.6593 0.0000 35149.7754 -53244.6406 307.9605 -88394.4160 -53062.4148 308.8328 -12053.4658 181.8837 453679.9642 -5.3094 -1.3418 SMD 389700 -11.2691 -12.5429 5.26915 0 0 -263.197 PRESSURE: 389700 -11952.3 -14.3583 209.65 -14.3583 -11767.8 -298.027 212.93 -299.544 -13351.9 GPRESSURE: 389700 131.171 -148.228 113.251 -213.206 453.567 -191.121 120.969 -180.283 -1610 PRESSAVG: 389700 626.389 -68.553 26.6504 -68.553 627.009 -121.836 30.4901 -123.712 -1195.08 GPRESSAVG: 389700 622.066 -74.2096 31.0121 -70.4689 632.267 -127.513 33.3065 -115.955 -1191.09 ENERGY: 389700 6450.6615 12196.7524 5059.6737 256.0906 -113389.9308 1090.6379 0.8443 0.0000 35155.2829 -53179.9873 308.0087 -88335.2702 -52995.8388 309.0170 -12357.3436 -341.7545 455739.0402 19.4381 21.0814 SMD 389800 -11.1276 -12.2703 4.89124 0 0 -237.01 PRESSURE: 389800 -11183.8 -131.3 -70.5589 -131.3 -12036.8 -230.067 -67.4467 -224.456 -13426.4 GPRESSURE: 389800 1054.63 -105.229 85.2445 -50.5983 433.055 -9.40405 -45.2967 81.7736 -1405.95 PRESSAVG: 389800 671.086 -82.2347 2.2626 -82.2347 673.734 -74.8475 6.83975 -72.9258 -1235.32 GPRESSAVG: 389800 669.228 -88.9801 6.57218 -74.1997 677.826 -68.6125 2.7519 -78.5524 -1236.12 ENERGY: 389800 6288.5917 12331.6697 5077.8727 267.1057 -113280.1287 1175.4554 0.7864 0.0000 35005.6855 -53132.9616 306.6980 -88138.6471 -52951.5379 308.6794 -12215.6724 27.2465 455631.8543 36.4986 36.9793 SMD 389900 -11.023 -12.0766 4.83681 0 0 -233.297 PRESSURE: 389900 -11792.5 -116.568 69.5093 -116.568 -12182.9 39.2594 59.6208 33.6177 -13190.9 GPRESSURE: 389900 666.435 -12.037 198.928 -3.73865 493.193 18.1735 307.854 72.8853 -941.66 PRESSAVG: 389900 608.953 -38.3066 -41.9965 -38.3066 474.058 -89.7145 -44.7324 -92.1936 -1070.96 GPRESSAVG: 389900 624.381 -36.4481 -46.0903 -39.8928 468.327 -96.3691 -46.5337 -98.0028 -1074.6 ENERGY: 389900 6382.3854 12140.3475 5059.1137 240.6129 -113826.3127 1393.0936 0.7049 0.0000 35466.0863 -53143.9684 310.7318 -88610.0547 -52960.0949 309.3182 -12388.7638 72.6558 454023.0129 4.0157 6.0347 SMDTITLE: TS CURRENT_POSITION FORCE SMD 390000 -11.4548 -12.2936 4.87468 0 0 -235.998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 390000 -11602 90.7958 56.0019 90.7958 -11779.9 -129.314 49.2698 -128.528 -12639.5 GPRESSURE: 390000 603.531 23.8798 89.9197 107.146 779.62 -114.055 108.381 -149.943 -811.189 PRESSAVG: 390000 571.864 -60.2973 -51.0844 -60.2973 554.706 -74.7042 -60.7973 -77.1542 -1106.5 GPRESSAVG: 390000 559.598 -59.6459 -43.4183 -61.1862 549.602 -75.2417 -62.3999 -75.903 -1108.56 TIMING: 390000 CPU: 9051.44, 0.0233118/step Wall: 9051.44, 0.0233118/step, 36.3275 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390000 6295.0506 12338.9633 5085.0215 272.5022 -113409.5277 1023.3890 0.3719 0.0000 35296.0148 -53098.2146 309.2417 -88394.2294 -52911.8043 309.1910 -12007.1447 190.6541 454876.9617 6.6899 0.2140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES SMD 390100 -10.9736 -12.4342 4.76204 0 0 -228.242 PRESSURE: 390100 -11701.8 2.88302 131.626 2.88302 -11986.4 18.5245 130.29 13.882 -13332.2 GPRESSURE: 390100 780.772 -46.4875 -7.38472 -75.405 556.681 -141.808 133.528 -31.0132 -1198.05 PRESSAVG: 390100 533.831 53.8709 -8.47735 53.8709 511.282 -56.5005 -11.4374 -57.7734 -1111.57 GPRESSAVG: 390100 528.61 52.3442 -21.7823 58.0075 512.753 -50.1864 -4.99525 -51.45 -1114.51 ENERGY: 390100 6397.3031 12062.5366 5089.4474 274.5687 -113401.7080 1151.0795 0.3496 0.0000 35411.7078 -53014.7154 310.2554 -88426.4232 -52831.0763 309.6564 -12340.1468 46.4682 454104.7917 -22.1521 -24.3831 SMD 390200 -10.7517 -12.3853 4.76228 0 0 -228.327 PRESSURE: 390200 -11881.6 28.9612 365.679 28.9612 -12227.9 -57.3141 359.41 -64.4954 -13296 GPRESSURE: 390200 350.51 -167.191 182.049 -141.822 331.47 12.0903 65.0121 -68.6942 -1260.68 PRESSAVG: 390200 542.958 11.0486 145.249 11.0486 497.899 -35.5457 140.718 -38.1057 -964.994 GPRESSAVG: 390200 541.926 14.216 156.728 10.3742 499.776 -41.286 145.795 -55.7514 -965.867 ENERGY: 390200 6448.1339 12348.4070 5062.2629 258.2383 -113429.7278 1023.7258 0.7742 0.0000 35173.2878 -53114.8978 308.1665 -88288.1856 -52933.8632 309.9653 -12468.4853 -192.9007 453809.9007 25.2877 25.2782 SMD 390300 -11.0487 -12.1468 4.93859 0 0 -240.647 PRESSURE: 390300 -11999.8 99.499 -144.687 99.499 -11434.8 76.5751 -156.832 68.7887 -13077 GPRESSURE: 390300 410.459 31.1538 -210.695 95.1085 553.223 127.839 59.9237 109.647 -1133.15 PRESSAVG: 390300 587.925 -116.9 -53.8375 -116.9 525.919 -146.56 -63.2653 -151.596 -1161.42 GPRESSAVG: 390300 591.805 -105.492 -46.2241 -123.868 520.882 -154.666 -78.6093 -128.547 -1161.61 ENERGY: 390300 6352.7149 12352.0193 5072.1679 232.1798 -113365.0064 1189.9634 1.5856 0.0000 35113.7208 -53050.6546 307.6446 -88164.3754 -52863.1787 309.7848 -12170.5499 -56.4877 453877.9651 -15.8601 -16.3084 SMD 390400 -11.1089 -12.2782 5.43056 0 0 -274.898 PRESSURE: 390400 -11318.1 -33.2955 -396.099 -33.2955 -10630.4 41.5647 -405.489 30.3864 -12377.3 GPRESSURE: 390400 1211.92 101.814 -150.656 152.579 1314.37 4.59361 -208.288 -104.249 -485.637 PRESSAVG: 390400 532.763 -57.5721 -60.6033 -57.5721 572.645 -103.024 -69.9979 -113.484 -1124.6 GPRESSAVG: 390400 534.497 -63.923 -59.6996 -59.2659 565.575 -102.105 -63.5898 -107.455 -1116.91 ENERGY: 390400 6341.3330 12267.5447 5075.5730 245.1018 -113641.0756 1447.7150 1.1378 0.0000 35278.3191 -52984.3512 309.0867 -88262.6703 -52801.6904 309.6811 -11441.9227 680.2178 453641.3112 -6.3984 -5.6139 SMD 390500 -10.9263 -12.3184 5.00191 0 0 -245.185 PRESSURE: 390500 -11494.9 161.008 -244.054 161.008 -11532.3 -283.472 -255.045 -293.685 -13669.5 GPRESSURE: 390500 768.291 41.6145 -22.9437 128.779 485.284 -251.789 30.7388 -465.495 -1480.79 PRESSAVG: 390500 520.627 -9.09359 62.4746 -9.09359 626.725 -59.792 52.3974 -69.6457 -1189.14 GPRESSAVG: 390500 520.892 -11.2371 41.2967 2.76698 634.118 -59.2454 66.8243 -83.2186 -1189.36 ENERGY: 390500 6408.7253 12344.7040 5024.4311 257.1138 -113325.9205 970.0184 1.2454 0.0000 35297.7687 -53021.9137 309.2571 -88319.6824 -52840.0036 309.1984 -12232.2416 -75.7397 454075.3580 -13.9307 -11.4509 SMD 390600 -10.719 -12.4482 4.86949 0 0 -236.054 PRESSURE: 390600 -11863.4 -25.4498 -6.22566 -25.4498 -11547.9 -404.087 -14.6551 -406.231 -13355.8 GPRESSURE: 390600 350.145 -58.3524 148.004 -158.06 785.277 -246.4 166.257 -293.698 -1234.26 PRESSAVG: 390600 536.419 -87.6599 40.6995 -87.6599 768.083 -106.63 29.1734 -112.223 -1313.08 GPRESSAVG: 390600 537.886 -87.4851 49.7465 -93.1881 779.475 -96.5653 18.246 -112.861 -1315.75 ENERGY: 390600 6327.5262 12226.9004 4987.4228 237.8867 -113593.5989 1284.0422 1.3510 0.0000 35421.4758 -53106.9939 310.3409 -88528.4697 -52921.5622 309.4268 -12255.7151 -32.9457 454039.8463 -2.8579 0.5370 SMD 390700 -10.9238 -12.1752 5.40748 0 0 -273.502 PRESSURE: 390700 -12167 397.182 39.4446 397.182 -11488.1 -10.0596 41.5132 -11.1213 -13679.5 GPRESSURE: 390700 265.847 177.484 271.106 186.052 583.514 43.2323 -99.6738 -49.1074 -1505.43 PRESSAVG: 390700 537.807 -76.7126 11.5672 -76.7126 738.553 -35.1095 8.35981 -38.5222 -1385.04 GPRESSAVG: 390700 533.416 -85.8208 19.3732 -81.0546 730.351 -31.9222 11.2828 -39.7075 -1380.32 ENERGY: 390700 6345.7760 12232.8867 4993.2123 259.3202 -113130.5230 961.7407 0.7919 0.0000 35203.1835 -53133.6117 308.4284 -88336.7952 -52952.7961 309.3386 -12444.8749 -218.6887 455807.3378 -36.2268 -38.8497 SMD 390800 -10.7743 -11.8803 4.86042 0 0 -235.563 PRESSURE: 390800 -12365 127.183 -186.118 127.183 -11920.1 359.314 -182.012 350.234 -13875 GPRESSURE: 390800 91.0769 -8.86097 -143.608 50.2075 471.741 143.92 -246.394 77.8243 -1480.54 PRESSAVG: 390800 421.437 -17.3464 93.2336 -17.3464 654.936 -76.8071 95.3113 -81.3696 -1092.48 GPRESSAVG: 390800 421.896 -7.51977 88.2854 -10.0866 657.14 -86.6083 84.3839 -78.6903 -1094.23 ENERGY: 390800 6332.1661 12413.7617 4988.3326 237.0876 -113242.0675 939.7969 0.5576 0.0000 35140.9818 -53189.3832 307.8834 -88330.3649 -53003.9017 309.1602 -12720.0135 -305.9063 455637.9971 -5.3699 -5.0640 SMD 390900 -10.8766 -12.836 4.406 0 0 -204.06 PRESSURE: 390900 -11838 75.0064 -206.48 75.0064 -11275.4 -132.347 -199.805 -139.751 -13080.4 GPRESSURE: 390900 599.559 -50.7538 58.6001 164.6 739.838 -227.546 72.9929 -145.459 -1025.36 PRESSAVG: 390900 529.995 -80.1024 -44.2088 -80.1024 535.986 -15.8693 -38.0316 -26.5224 -1068.02 GPRESSAVG: 390900 527.404 -72.5513 -42.935 -78.7071 525.621 -15.6213 -36.4459 -28.0077 -1071.91 ENERGY: 390900 6332.9098 12203.4204 5022.7013 241.8973 -113271.3497 1079.2604 0.7325 0.0000 35117.8729 -53272.5551 307.6810 -88390.4280 -53091.4479 308.5297 -12064.6131 104.6795 455506.3301 -0.6808 -6.2944 SMD 391000 -10.9028 -12.9241 4.62711 0 0 -219.492 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 391000 -11165 -354.751 -161.88 -354.751 -11209.3 -72.917 -169.566 -76.9274 -13124.2 GPRESSURE: 391000 914.708 80.7513 -116.258 -24.8616 882.07 73.8857 129.355 -109.5 -1045.76 PRESSAVG: 391000 495.285 -73.4893 -35.9825 -73.4893 482.664 -23.5202 -36.9743 -28.2043 -1011.14 GPRESSAVG: 391000 491.983 -82.7854 -35.7353 -63.3767 484.952 -26.9561 -29.0452 -22.7464 -1009.25 TIMING: 391000 CPU: 9074.52, 0.0230855/step Wall: 9074.52, 0.0230855/step, 35.9684 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 391000 6378.5886 12237.4151 5086.0697 246.4749 -113698.7437 1308.1842 1.3311 0.0000 35175.4240 -53265.2561 308.1852 -88440.6801 -53096.2961 308.6093 -11832.8158 250.3390 454396.7264 -11.0628 -10.7704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 391000 WRITING COORDINATES TO DCD FILE AT STEP 391000 WRITING COORDINATES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART VELOCITIES SMD 391100 -10.9581 -12.6108 4.72524 0 0 -226.379 PRESSURE: 391100 -11889.5 -781.037 -42.3425 -781.037 -11930.4 -159.4 -46.4234 -158.897 -13030.2 GPRESSURE: 391100 337.513 -322.035 98.3311 -372.253 380.493 -186.936 -71.9658 -7.48249 -877.367 PRESSAVG: 391100 626.503 -132.829 10.1198 -132.829 512.315 1.2126 1.85277 -2.22875 -1148.42 GPRESSAVG: 391100 628.046 -129.735 4.77501 -150.469 518.476 -2.58637 5.872 -6.30993 -1145.18 ENERGY: 391100 6319.5539 12153.2353 5022.3596 252.7264 -113665.5455 1200.7981 0.3827 0.0000 35367.8415 -53348.6479 309.8710 -88716.4894 -53163.6428 309.2720 -12283.3609 -53.1205 453382.5852 -3.1994 0.4467 SMD 391200 -10.9711 -12.5161 4.87212 0 0 -236.654 PRESSURE: 391200 -11454.5 -291.804 -77.5775 -291.804 -11859.2 181.715 -85.4035 174.521 -13301.2 GPRESSURE: 391200 654.399 -133.329 -228.836 -212.569 250.005 -32.8437 -179.322 124.759 -1286.11 PRESSAVG: 391200 601.832 -131.378 -50.0928 -131.378 526.786 -42.0897 -57.0571 -45.4966 -1042.16 GPRESSAVG: 391200 599.687 -122.887 -41.9617 -128.311 533.522 -35.132 -73.7716 -52.143 -1049.81 ENERGY: 391200 6291.8971 11964.0987 5063.8726 250.8341 -113382.7510 1141.3937 0.6276 0.0000 35300.9104 -53369.1168 309.2846 -88670.0273 -53184.7450 309.9071 -12204.9583 -127.2362 453390.4366 28.8190 27.8012 SMD 391300 -10.6123 -12.4758 5.16225 0 0 -256.881 PRESSURE: 391300 -11939 -20.6364 191.461 -20.6364 -11806.1 -279.159 173.739 -288.208 -13277.7 GPRESSURE: 391300 324.008 187.565 263.52 -86.2886 325.917 13.508 201.482 -201.361 -1335.64 PRESSAVG: 391300 576.067 4.3405 -3.39247 4.3405 614.939 5.46804 -15.3543 -1.77655 -1056.85 GPRESSAVG: 391300 587.229 -4.11815 -11.688 -1.91584 609.49 14.9079 -0.272677 2.87149 -1054.92 ENERGY: 391300 6397.1633 12167.7927 4992.3644 221.1969 -113210.1137 1013.5355 2.2416 0.0000 35016.4550 -53399.3642 306.7924 -88415.8192 -53222.0456 308.2041 -12340.9570 -228.5720 453351.5482 44.7179 47.2656 SMD 391400 -10.4476 -12.0605 4.66694 0 0 -222.537 PRESSURE: 391400 -11653.6 -74.221 57.549 -74.221 -11814.9 133.225 37.0621 132.128 -12566.6 GPRESSURE: 391400 707.066 -157.011 -9.55885 -37.3012 717.818 216.182 -141.503 83.3421 -567.956 PRESSAVG: 391400 482.601 -74.8749 115.88 -74.8749 425.954 -9.81141 97.8006 -17.4169 -1066.94 GPRESSAVG: 391400 483.642 -77.8286 129.101 -80.0192 434.202 -2.08642 89.9202 -19.9716 -1068.96 ENERGY: 391400 6347.2758 12162.7905 5045.6186 229.0729 -113484.8095 1100.4079 1.6889 0.0000 35096.3004 -53501.6546 307.4920 -88597.9550 -53313.9680 307.0146 -12011.7097 285.6424 452978.3326 -52.7942 -50.3725 SMD 391500 -10.522 -11.7778 4.68171 0 0 -223.633 PRESSURE: 391500 -11893.7 -87.9007 186.083 -87.9007 -12517.1 -123.953 160.154 -116.414 -13462.2 GPRESSURE: 391500 576.952 24.3434 99.9191 -64.463 -44.6435 -125.841 113.45 56.5799 -1342.66 PRESSAVG: 391500 629.248 -82.7349 75.2652 -82.7349 424.696 -12.3689 51.244 -10.7832 -1004.05 GPRESSAVG: 391500 630.259 -83.9402 62.9927 -75.1103 417.724 -27.4222 48.6422 -14.8883 -1007.55 ENERGY: 391500 6312.0875 12238.8349 5099.0825 244.6918 -113466.0380 976.1639 2.4970 0.0000 35089.9705 -53502.7099 307.4365 -88592.6804 -53315.9613 307.6878 -12624.3180 -270.1180 453222.5867 16.6323 13.4776 SMD 391600 -10.6203 -11.8832 5.53161 0 0 -282.752 PRESSURE: 391600 -12199.7 138.938 -273.78 138.938 -11461.8 -49.4607 -293.636 -48.7293 -12887.4 GPRESSURE: 391600 677.855 45.3743 -297.188 91.3973 813.663 -55.704 -222.528 97.576 -566.707 PRESSAVG: 391600 613.045 45.0728 94.9682 45.0728 480.048 -123.182 72.448 -118.753 -1166.98 GPRESSAVG: 391600 609.399 48.9049 98.4275 43.8033 475.396 -116.967 88.9218 -107.652 -1160.04 ENERGY: 391600 6279.1635 12273.3005 4994.4679 269.5089 -113668.7348 1206.8353 2.4277 0.0000 35063.0816 -53579.9494 307.2009 -88643.0310 -53404.1754 308.1449 -12182.9721 308.2704 453039.3663 -24.6304 -25.0832 SMD 391700 -10.6742 -11.3995 5.74216 0 0 -297.451 PRESSURE: 391700 -11504.3 -54.7129 -175.879 -54.7129 -11398.8 -84.778 -196.191 -84.3066 -13139.2 GPRESSURE: 391700 926.832 -88.5612 155.722 157.084 650.281 -25.561 78.9484 -14.0405 -814.317 PRESSAVG: 391700 556.206 3.84559 67.627 3.84559 447.49 -20.5639 46.1742 -18.7414 -1033.94 GPRESSAVG: 391700 558.189 10.4963 65.4177 8.90396 444.887 -24.2063 28.7242 -22.8025 -1039.97 ENERGY: 391700 6273.1659 12244.9915 5065.9687 256.5383 -113502.0131 1013.2949 1.8907 0.0000 35064.3732 -53581.7900 307.2122 -88646.1632 -53398.0058 307.6816 -12014.0595 254.2654 453104.8845 -10.0804 -12.2975 SMD 391800 -10.7837 -11.5082 5.584 0 0 -286.531 PRESSURE: 391800 -11861.1 -201.641 102.45 -201.641 -12233.8 -14.6046 85.0875 -22.5464 -13590.9 GPRESSURE: 391800 273.676 -4.89802 270.995 6.80861 -79.2564 -18.4708 301.563 119.032 -1435.54 PRESSAVG: 391800 622.491 -31.8072 57.2224 -31.8072 584.137 -56.1954 38.1834 -62.7233 -1241.9 GPRESSAVG: 391800 608.796 -34.071 62.1551 -28.6976 584.621 -59.0179 36.9151 -65.5456 -1240.25 ENERGY: 391800 6290.6800 12170.4272 5068.1528 232.3781 -113424.2117 915.4903 1.9847 0.0000 35160.8459 -53584.2527 308.0575 -88745.0986 -53393.8209 307.8096 -12561.9545 -413.7054 453917.6414 -11.7572 -15.6126 SMD 391900 -10.752 -12.5421 5.24872 0 0 -263.306 PRESSURE: 391900 -11193.9 3.17541 8.62561 3.17541 -12179.8 215.059 -6.16825 209.59 -13222.7 GPRESSURE: 391900 877.717 55.6531 191.796 -38.5215 188.204 97.7356 248.052 317.741 -982.888 PRESSAVG: 391900 561.234 -9.91335 11.1308 -9.91335 493.279 70.0496 -7.75038 65.9405 -1072.02 GPRESSAVG: 391900 566.206 -6.39631 6.16972 -19.5963 498.971 72.7832 -5.48556 60.0055 -1070.97 ENERGY: 391900 6406.9757 12242.0075 5054.8318 252.2949 -113528.2832 1116.4551 1.4242 0.0000 34919.2250 -53535.0690 305.9405 -88454.2939 -53358.5260 307.4827 -12198.8168 27.6777 454692.3711 -5.8369 -1.9311 SMD 392000 -11.0721 -12.5249 5.04912 0 0 -249.508 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 392000 -11762.7 4.55279 -233.473 4.55279 -11998.6 211.858 -244.799 206.037 -13327.8 GPRESSURE: 392000 453.689 -110.501 -16.5053 55.8279 138.236 11.069 -20.5724 40.5555 -1310.86 PRESSAVG: 392000 647.698 -38.9555 -53.6302 -38.9555 331.339 -22.7057 -68.8064 -28.2014 -981.18 GPRESSAVG: 392000 647.695 -51.2629 -53.0841 -38.158 338.472 -25.5113 -65.7786 -4.85989 -984.525 TIMING: 392000 CPU: 9097.77, 0.0232514/step Wall: 9097.77, 0.0232514/step, 36.2205 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 392000 6388.6734 12064.8913 5032.5968 273.2861 -113447.7976 983.4096 1.0549 0.0000 35122.8244 -53581.0611 307.7243 -88703.8855 -53399.5248 307.3458 -12363.0416 -239.6442 453805.8631 -0.7146 0.5476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 392000 WRITING COORDINATES TO DCD FILE AT STEP 392000 WRITING COORDINATES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART VELOCITIES SMD 392100 -11.2061 -12.1767 5.41223 0 0 -274.806 PRESSURE: 392100 -11529.6 -57.601 197.541 -57.601 -11274.6 -144.816 194.084 -154.659 -12911 GPRESSURE: 392100 559.201 48.3628 114.999 -79.0875 719.477 66.5297 238.748 -37.7747 -868.422 PRESSAVG: 392100 671.646 -60.8422 21.5052 -60.8422 430.873 10.7098 14.1801 1.55756 -1132.15 GPRESSAVG: 392100 677.633 -60.3047 23.5104 -46.3524 419.773 14.2052 17.4967 -15.8081 -1130.97 ENERGY: 392100 6318.1863 12214.7798 5078.2294 250.2441 -113507.1275 1191.4246 0.5340 0.0000 34883.3178 -53570.4115 305.6259 -88453.7293 -53384.4244 307.4932 -11905.0681 136.7519 453899.2659 -9.8778 -11.1877 SMD 392200 -10.9249 -12.1435 5.45777 0 0 -278.039 PRESSURE: 392200 -11555.5 -84.4601 274.059 -84.4601 -11602.7 -152.854 273.425 -165.044 -13161.4 GPRESSURE: 392200 668.269 -342.637 182.331 -89.0446 553.761 -57.1672 333.712 193.372 -1075.03 PRESSAVG: 392200 626.616 -61.7351 112.96 -61.7351 401.446 15.6251 108.559 6.45689 -1023.88 GPRESSAVG: 392200 628.618 -59.1973 114.151 -69.3575 398.528 11.8163 107.779 9.45098 -1021.78 ENERGY: 392200 6216.9004 12206.5882 5063.6744 251.8820 -113532.1252 1109.0583 1.7466 0.0000 35025.1879 -53657.0875 306.8689 -88682.2753 -53469.3343 307.2340 -12106.5552 48.9983 454564.7258 1.3928 1.7892 LDB: ============= START OF LOAD BALANCING ============== 9146.84 LDB: ============== END OF LOAD BALANCING =============== 9146.84 SMD 392300 -10.4855 -12.3615 5.29939 0 0 -267.104 PRESSURE: 392300 -11179.2 -148.715 197.066 -148.715 -11958.1 97.1088 194.566 90.1342 -13224.6 GPRESSURE: 392300 861.893 -172.848 193.678 -140.819 517.755 85.0782 170.422 317.44 -923.3 PRESSAVG: 392300 567.168 -90.4145 52.186 -90.4145 450.502 0.556546 50.1739 -12.5381 -1045.06 GPRESSAVG: 392300 572.26 -100.123 45.2098 -93.6714 449.014 1.11443 45.688 -11.6432 -1036.61 ENERGY: 392300 6357.4402 12172.7316 5048.1575 246.2246 -113742.5779 1224.0347 1.5859 0.0000 35016.9638 -53675.4397 306.7969 -88692.4035 -53489.9963 306.7923 -12120.6366 152.1163 454895.0675 -9.1293 -5.1102 LDB: ============= START OF LOAD BALANCING ============== 9149.19 LDB: TIME 9149.19 LOAD: AVG 1.54547 MAX 1.58495 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26294 LDB: TIME 9149.19 LOAD: AVG 1.54547 MAX 1.58495 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26294 LDB: ============== END OF LOAD BALANCING =============== 9149.19 SMD 392400 -10.2724 -12.1387 5.06533 0 0 -250.912 PRESSURE: 392400 -11590.6 -387.243 -109.808 -387.243 -12374.7 -423.187 -107.278 -423.805 -13277.6 GPRESSURE: 392400 665.683 -130.739 -25.4795 -522.929 52.8745 -104.219 -163.037 -168.068 -860.059 PRESSAVG: 392400 554.954 -101.691 -22.8356 -101.691 403.404 42.1009 -26.8752 39.2567 -978.937 GPRESSAVG: 392400 552.573 -90.4074 -14.1486 -95.4376 416.105 43.5602 -33.1348 37.8226 -996.772 ENERGY: 392400 6364.1129 12192.1774 5112.0149 237.4122 -113660.7896 1130.2237 0.7185 0.0000 34985.8442 -53638.2857 306.5242 -88624.1300 -53454.4852 307.4354 -12414.2986 -47.1672 453903.4105 -6.8597 -9.3648 SMD 392500 -10.3488 -11.9646 4.85545 0 0 -236.399 PRESSURE: 392500 -11354.7 -88.0237 -8.66296 -88.0237 -11694.9 -504.493 -8.83722 -518.796 -14052.2 GPRESSURE: 392500 788.448 65.2624 132.609 -157.943 359.323 5.66233 -29.8101 -118.909 -1375.27 PRESSAVG: 392500 709.826 -50.5764 52.5456 -50.5764 540.949 -40.2561 54.1579 -45.3088 -1232.93 GPRESSAVG: 392500 707.833 -57.0099 49.1992 -50.9796 538.347 -44.817 61.4029 -33.095 -1220.7 ENERGY: 392500 6272.7623 12255.2817 5116.6914 252.2745 -114025.8360 1199.5716 1.4631 0.0000 35187.2604 -53740.5309 308.2889 -88927.7913 -53552.7572 306.9071 -12367.2908 -75.8333 453926.6132 5.9484 8.4940 SMD 392600 -10.5695 -12.2076 5.04788 0 0 -249.838 PRESSURE: 392600 -11362.8 -284.367 -318.099 -284.367 -11681.6 -94.1657 -317.63 -110.358 -13188.6 GPRESSURE: 392600 838.502 -72.102 -236.05 -152.223 593.493 46.3906 -275.714 -121.182 -727.027 PRESSAVG: 392600 654.797 -94.3063 34.2582 -94.3063 551.74 -27.6554 36.2738 -45.0304 -1199.7 GPRESSAVG: 392600 655.96 -88.5401 30.2531 -99.1508 541.132 -30.4906 39.8066 -47.1704 -1192.86 ENERGY: 392600 6299.3721 12082.6781 5036.3453 252.1977 -113584.4661 1232.0694 2.2083 0.0000 34989.3376 -53690.2576 306.5548 -88679.5952 -53505.5618 307.0990 -12077.6559 234.9893 454882.2122 2.2791 1.4104 SMD 392700 -10.532 -12.6386 4.82958 0 0 -234.74 PRESSURE: 392700 -11303.6 -386.92 150.098 -386.92 -11802.5 47.8684 149.77 35.1219 -13243.6 GPRESSURE: 392700 714.848 -219.441 144.065 -449.241 695.531 173.863 73.9638 66.4233 -1136.34 PRESSAVG: 392700 682.617 -75.8688 70.093 -75.8688 328.522 -21.2185 69.0876 -33.8 -1155.04 GPRESSAVG: 392700 679.239 -78.5777 78.702 -79.5854 333.935 -27.1399 74.7781 -47.6504 -1166.55 ENERGY: 392700 6361.2098 12100.5998 5048.8452 265.3633 -113723.5586 1310.5023 1.4798 0.0000 34976.4067 -53659.1518 306.4415 -88635.5584 -53478.7887 307.0489 -12116.5691 91.3466 455197.9327 -47.9681 -51.1264 SMD 392800 -10.8346 -12.4772 4.64355 0 0 -221.884 PRESSURE: 392800 -12204.6 -77.1575 233.807 -77.1575 -11686.8 302.681 232.068 280.609 -13843.4 GPRESSURE: 392800 134.378 0.722906 164.953 -122.87 584.717 211.384 120.486 227.18 -1632.16 PRESSAVG: 392800 551.12 -127.987 29.4087 -127.987 499.488 141.623 28.6832 124.35 -1141.04 GPRESSAVG: 392800 553.783 -128.435 24.5597 -124.136 507.674 147.745 21.7825 119.891 -1137.14 ENERGY: 392800 6432.9775 12047.2750 5081.6106 251.2240 -113837.5242 1167.3909 1.9694 0.0000 35235.7201 -53619.3565 308.7135 -88855.0766 -53438.6135 307.3265 -12578.2511 -304.3545 455404.3689 -30.1426 -25.2259 SMD 392900 -10.9081 -12.5386 5.16285 0 0 -258.034 PRESSURE: 392900 -11562.9 -271.694 63.9275 -271.694 -11520.4 23.7431 61.0215 17.6507 -13205.1 GPRESSURE: 392900 713.063 -123.337 -63.7112 -173.618 579.391 35.3947 100.662 148.103 -1107.67 PRESSAVG: 392900 662.677 -163.016 29.2637 -163.016 513.218 57.0054 26.6834 42.9345 -1080.36 GPRESSAVG: 392900 658.897 -161.583 32.395 -159.229 510.76 59.8936 35.5062 56.6985 -1074.9 ENERGY: 392900 6286.8904 12157.1841 5132.7815 235.5203 -113680.6773 1215.2256 0.5505 0.0000 35046.8548 -53605.6702 307.0587 -88652.5250 -53419.3606 307.4504 -12096.1417 61.5934 455637.0941 31.8461 31.5846 SMD 393000 -11.0361 -12.2179 5.59762 0 0 -288.311 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 393000 -11584 -73.4729 357.698 -73.4729 -11939.5 151.822 349.04 144.753 -13719.2 GPRESSURE: 393000 539.498 30.9432 3.33993 -95.861 403.98 2.19144 304.444 196.803 -1541.97 PRESSAVG: 393000 697.963 -84.08 117.695 -84.08 512.088 -4.80963 110.081 -12.3611 -1097.29 GPRESSAVG: 393000 701.383 -84.834 103.728 -87.9014 509.271 -0.55275 102 -11.232 -1100.09 TIMING: 393000 CPU: 9121.14, 0.0233635/step Wall: 9121.14, 0.0233635/step, 36.3886 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 393000 6440.8954 12157.6754 5019.3437 248.8029 -113554.2462 1107.5205 0.9409 0.0000 35021.7688 -53557.2987 306.8390 -88579.0675 -53378.9109 307.9494 -12414.2104 -199.4983 456138.6014 37.5859 36.8559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 393000 WRITING COORDINATES TO DCD FILE AT STEP 393000 WRITING COORDINATES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART VELOCITIES SMD 393100 -11.0529 -11.5419 5.42206 0 0 -276.183 PRESSURE: 393100 -11575.1 -397.376 402.186 -397.376 -11686.6 63.5677 388.478 56.5915 -13046.7 GPRESSURE: 393100 825.992 -279.207 237.321 -136.341 1027.54 -101.617 173.204 -96.9956 -571.218 PRESSAVG: 393100 598.134 -221.491 -16.8352 -221.491 474.127 2.67272 -26.104 -5.30726 -1113.63 GPRESSAVG: 393100 590.428 -220.644 -12.2079 -216.924 470.587 -1.57397 -33.0775 -12.0883 -1104.16 ENERGY: 393100 6361.5132 12153.9581 5050.3557 235.9775 -113747.3411 1367.6124 1.1700 0.0000 35051.2019 -53525.5523 307.0968 -88576.7543 -53348.2540 307.6252 -12102.8086 427.4371 454728.1872 -13.7901 -14.3808 SMD 393200 -10.9366 -12.0964 4.72031 0 0 -227.496 PRESSURE: 393200 -11508.5 -350.414 547.624 -350.414 -12507 122.202 536.988 120.976 -13988.8 GPRESSURE: 393200 695.977 -270.115 388.344 -90.8611 255.015 140.891 448.508 220.706 -1428.39 PRESSAVG: 393200 681.066 -78.9647 118.311 -78.9647 425.541 12.6436 107.862 8.53432 -1051.95 GPRESSAVG: 393200 681.112 -79.4992 126.677 -86.1124 432.411 14.5393 104.754 5.45182 -1063.21 ENERGY: 393200 6391.5974 12174.6470 4995.0543 257.5148 -113715.8220 1309.1745 0.5330 0.0000 35122.3047 -53464.9963 307.7198 -88587.3010 -53290.1064 308.1653 -12668.0848 -159.1320 455812.1901 18.2182 16.7714 SMD 393300 -11.0896 -13.2197 4.80997 0 0 -233.795 PRESSURE: 393300 -11642.7 -328.442 -103.131 -328.442 -12609.5 -147.42 -106.872 -160.031 -13238.3 GPRESSURE: 393300 584.461 -130.841 -47.143 -186.692 168.132 -110.986 -39.0091 -54.0885 -976.285 PRESSAVG: 393300 619.638 -129.146 82.684 -129.146 596.49 -2.71263 77.3408 -10.5694 -1208.57 GPRESSAVG: 393300 616.868 -125.614 77.7166 -122.726 584.396 10.8291 77.7454 -9.74667 -1205.76 ENERGY: 393300 6380.4508 12215.0618 5054.9206 270.2540 -113698.0804 1336.2773 1.1278 0.0000 34918.6971 -53521.2911 305.9359 -88439.9882 -53342.9080 308.5090 -12496.7999 -74.5643 455993.3609 2.5188 -1.4991 SMD 393400 -11.6218 -12.5182 4.70335 0 0 -226.456 PRESSURE: 393400 -11404.5 17.3585 183.857 17.3585 -11700.4 171.211 176.019 155.912 -13157.8 GPRESSURE: 393400 701.75 -136.2 7.70763 84.822 800.929 17.3995 112.618 250.673 -690.606 PRESSAVG: 393400 537.449 -110.307 32.0447 -110.307 415.156 -31.8905 25.0565 -48.597 -1000.83 GPRESSAVG: 393400 542.972 -118.804 37.5628 -112.84 414.811 -40.3271 31.7751 -36.0027 -1004.95 ENERGY: 393400 6273.7248 12176.5614 5043.9097 254.6009 -114039.0338 1559.5210 1.2895 0.0000 35141.5831 -53587.8434 307.8887 -88729.4265 -53403.2530 307.3696 -12087.5457 270.6913 455793.5341 -16.0764 -15.7224 SMD 393500 -11.3899 -12.2265 5.1089 0 0 -254.703 PRESSURE: 393500 -11621.9 -254.599 -200.764 -254.599 -11741.6 249.107 -208.381 235.247 -13420.2 GPRESSURE: 393500 368.156 -269.832 -76.4507 -359.662 522.045 222.781 -285.7 206.912 -1220.42 PRESSAVG: 393500 602.161 -101.809 -17.1175 -101.809 433.008 -14.2458 -23.9666 -24.9283 -1156.25 GPRESSAVG: 393500 592.972 -97.9526 -23.6346 -105.553 437.089 -22.9045 -18.0118 -30.2627 -1158.72 ENERGY: 393500 6329.9471 12193.1931 5080.0339 241.5918 -113823.8748 1418.2627 1.0705 0.0000 35014.4549 -53545.3207 306.7749 -88559.7756 -53363.7516 308.4976 -12261.2309 -110.0739 455675.7956 -40.3613 -42.8849 SMD 393600 -11.2655 -12.301 5.13792 0 0 -256.789 PRESSURE: 393600 -11677.1 -189.936 -63.9663 -189.936 -11778.4 133.544 -59.2656 129.19 -13419.6 GPRESSURE: 393600 740.336 -254.888 275.671 -258.614 298.177 113.652 29.8899 86.1162 -1226.87 PRESSAVG: 393600 545.862 -182.73 -36.1784 -182.73 580.626 37.9747 -37.5227 31.0249 -1085.86 GPRESSAVG: 393600 557.367 -185.283 -31.1661 -176.549 581.378 44.4889 -38.057 23.8029 -1080.13 ENERGY: 393600 6323.6817 12266.8882 5036.2793 255.2415 -113888.4702 1368.6033 0.3193 0.0000 35087.1645 -53550.2923 307.4119 -88637.4568 -53367.6588 307.6854 -12291.6660 -62.7858 456805.7583 13.5422 19.5392 SMD 393700 -10.6514 -12.7051 4.87119 0 0 -238.326 PRESSURE: 393700 -11508.1 -206.057 -324.217 -206.057 -11682.8 -126.755 -325.414 -137.404 -13392 GPRESSURE: 393700 732.885 -42.7809 -106.781 -202.541 271.168 -132.082 -113.163 -33.6258 -1310 PRESSAVG: 393700 591.513 -131.953 -24.701 -131.953 468.489 -24.0584 -24.0501 -33.7117 -1018.88 GPRESSAVG: 393700 591.384 -126.075 -20.5853 -147.777 471.277 -21.3236 -34.5069 -37.1933 -1027.69 ENERGY: 393700 6280.0689 12231.6135 5029.7669 251.4402 -114039.2333 1597.5627 0.4794 0.0000 35188.5590 -53459.7426 308.3003 -88648.3017 -53272.8019 308.7183 -12194.2851 -101.9838 457523.7430 13.7059 11.6564 SMD 393800 -10.8285 -12.6092 4.70023 0 0 -226.517 PRESSURE: 393800 -11637 -140.673 -455.708 -140.673 -11548.8 -43.4428 -462.124 -48.5816 -13458.4 GPRESSURE: 393800 676.714 -157.07 -152.408 -200.967 633.254 -102.982 -228.947 16.3665 -1154.71 PRESSAVG: 393800 586.883 -160.654 -102.398 -160.654 491.259 -27.9412 -107.889 -36.7644 -1042.63 GPRESSAVG: 393800 585.823 -164.858 -111.103 -148.723 493.396 -35.1794 -92.3598 -42.204 -1039.94 ENERGY: 393800 6278.7731 12094.1704 5074.3889 241.9024 -113772.5292 1511.3265 0.6586 0.0000 35070.2651 -53501.0442 307.2639 -88571.3093 -53320.3741 308.2701 -12214.7397 51.7523 457804.9103 11.8378 13.0944 SMD 393900 -11.3736 -12.1325 5.08796 0 0 -253.526 PRESSURE: 393900 -12133.6 49.3849 -310.382 49.3849 -12289.4 28.4909 -313.473 20.7644 -12747.4 GPRESSURE: 393900 461.568 113.369 7.18819 104.569 -5.64423 205.192 -4.70679 96.2459 -754.279 PRESSAVG: 393900 613.542 -93.6692 -94.7102 -93.6692 419.637 122.405 -96.7968 116.047 -1000.38 GPRESSAVG: 393900 616.524 -77.519 -87.0321 -94.1738 418.831 125.313 -111.973 132.885 -1000.06 ENERGY: 393900 6311.8237 12152.5138 5092.6201 245.8099 -113651.7210 1365.5165 0.7364 0.0000 34938.0070 -53544.6936 306.1051 -88482.7005 -53360.6020 306.8718 -12390.1641 -99.4517 457674.4369 10.9317 11.7662 SMD 394000 -11.2733 -11.9404 4.91992 0 0 -241.92 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 394000 -12248.1 -234.343 -292.894 -234.343 -11461.1 158.978 -296.931 166.064 -13372 GPRESSURE: 394000 448.703 -260.202 -129.877 -165.13 621.411 136.908 -260.059 111.344 -1268.35 PRESSAVG: 394000 391.149 -40.8466 -13.5295 -40.8466 495.569 -4.52323 -18.2339 -3.21438 -1001.67 GPRESSAVG: 394000 389.573 -42.7055 -21.8537 -44.0566 487.921 0.2813 -25.5856 -8.65272 -1002.12 TIMING: 394000 CPU: 9144.32, 0.0231865/step Wall: 9144.32, 0.0231865/step, 36.1065 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 394000 6399.2057 12053.2268 5025.7855 239.7128 -113627.2549 1273.0449 0.2954 0.0000 35027.7025 -53608.2812 306.8909 -88635.9837 -53425.0102 308.1457 -12360.4192 -66.0799 457528.8358 -38.3175 -41.5428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 394000 WRITING COORDINATES TO DCD FILE AT STEP 394000 WRITING COORDINATES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART VELOCITIES SMD 394100 -10.5724 -12.0553 4.6995 0 0 -226.675 PRESSURE: 394100 -11633.2 -106.181 -207.564 -106.181 -11914.4 168.313 -225.795 174.414 -12932.7 GPRESSURE: 394100 558.014 50.5333 -297.682 -60.8577 214.791 20.774 -297.498 144.479 -1084.24 PRESSAVG: 394100 601.557 40.5755 -79.2266 40.5755 411.882 37.764 -90.6469 46.7319 -1019.51 GPRESSAVG: 394100 601.203 29.7999 -79.5819 42.6695 415.583 43.035 -69.5319 42.6297 -1018.32 ENERGY: 394100 6405.6169 12232.3618 5043.7911 253.1073 -113770.8286 1375.2882 1.4616 0.0000 35009.1952 -53450.0064 306.7288 -88459.2016 -53262.1431 307.6495 -12160.1134 -103.8104 456660.8295 -2.0227 -0.5117 SMD 394200 -10.4764 -12.1944 4.3783 0 0 -204.428 PRESSURE: 394200 -11694.1 -108.358 174.555 -108.358 -11933 66.413 153.576 58.2927 -13013.9 GPRESSURE: 394200 578.088 -121.663 154.068 -181.509 368.878 13.4975 20.6002 -28.2781 -1275.53 PRESSAVG: 394200 639.926 -38.0529 -13.1556 -38.0529 307.876 -62.5826 -35.4947 -64.4025 -891.666 GPRESSAVG: 394200 635.162 -25.4152 -13.7371 -30.7952 310.617 -65.4466 -45.0898 -58.6675 -891.787 ENERGY: 394200 6326.3279 12174.9678 5085.2135 245.5962 -113464.0531 1178.8061 1.8330 0.0000 35032.6485 -53418.6601 306.9343 -88451.3086 -53238.8642 307.7028 -12213.6639 -109.5230 456069.9375 18.7119 17.9976 SMD 394300 -11.0328 -11.9788 5.10476 0 0 -254.971 PRESSURE: 394300 -11640.2 18.1684 -174.732 18.1684 -11953.1 -204.625 -192.62 -208.728 -12678.1 GPRESSURE: 394300 948.25 -55.4965 -247.124 0.542172 563.598 36.0397 -243.527 -173.991 -624.913 PRESSAVG: 394300 592.26 47.9034 47.9146 47.9034 283.926 65.8216 30.0864 61.1089 -911.799 GPRESSAVG: 394300 597.988 32.8377 53.936 49.5086 287.53 57.6784 28.1874 68.0071 -907.102 ENERGY: 394300 6316.2289 12292.6508 5116.0878 258.4293 -113764.9726 1373.1763 1.5804 0.0000 34947.7931 -53459.0261 306.1908 -88406.8191 -53279.8484 308.5341 -12090.4589 295.6452 454746.0470 -11.8707 -7.1946 SMD 394400 -11.1211 -12.0271 5.12242 0 0 -256.268 PRESSURE: 394400 -11626.5 -160.035 66.1765 -160.035 -12055.6 296.033 49.2542 286.758 -12956.6 GPRESSURE: 394400 666.231 -71.7358 2.36923 -64.8789 226.083 101.641 0.562052 63.1597 -857.26 PRESSAVG: 394400 647.48 -62.2778 73.0789 -62.2778 300.97 23.9834 58.1215 12.6021 -938.698 GPRESSAVG: 394400 653.022 -52.3062 72.3688 -75.0644 304.115 38.6801 63.1706 3.35562 -946.545 ENERGY: 394400 6345.3815 12089.3091 5084.4796 249.2046 -113353.9704 1096.2074 1.6065 0.0000 35022.8685 -53464.9131 306.8486 -88487.7816 -53275.7328 307.1574 -12212.8950 11.6847 456558.9356 3.2507 3.5307 SMD 394500 -11.0234 -12.3926 5.22314 0 0 -263.335 PRESSURE: 394500 -12120.7 -131.403 531.477 -131.403 -12770 1.28298 519.623 -12.0909 -13471 GPRESSURE: 394500 223.686 -112.359 333.701 98.7397 -27.7261 -7.09944 157 63.5488 -1415.96 PRESSAVG: 394500 668.854 -48.4943 64.0384 -48.4943 343.047 5.2149 47.6597 -5.38718 -916.978 GPRESSAVG: 394500 662.749 -48.0964 50.1243 -41.96 340.211 -13.9842 52.8735 5.48194 -912.247 ENERGY: 394500 6294.5948 12338.8010 5048.8940 256.1419 -113248.4516 868.7058 1.4984 0.0000 34865.6022 -53574.2135 305.4707 -88439.8157 -53388.4418 306.9896 -12787.2186 -406.6678 456675.4540 31.6411 30.2376 SMD 394600 -11.0319 -12.4019 5.32094 0 0 -270.2 PRESSURE: 394600 -11492.6 -49.7187 804.879 -49.7187 -11999.4 183.295 793.999 169.021 -13382.4 GPRESSURE: 394600 1029.07 -98.6423 500.039 -108.277 641.875 198.844 405.629 25.0969 -973.814 PRESSAVG: 394600 695.344 -29.5196 97.3168 -29.5196 320.558 47.6646 84.7899 35.6469 -1009.94 GPRESSAVG: 394600 689.484 -35.4906 100.275 -25.766 319.05 56.513 77.2358 29.6557 -1003.15 ENERGY: 394600 6327.5352 12385.0044 5057.4495 269.4409 -113846.2907 1223.4519 1.3701 0.0000 34959.3014 -53622.7371 306.2917 -88582.0386 -53437.9326 307.2308 -12291.4670 232.3784 454292.8716 1.9868 1.7935 SMD 394700 -11.5266 -12.0157 5.03741 0 0 -250.57 PRESSURE: 394700 -11335.3 461.956 354.389 461.956 -11734.2 140.098 339.812 120.772 -13120.8 GPRESSURE: 394700 1047.38 152.775 277.434 166.238 658.347 47.9945 356.087 54.7727 -1001.61 PRESSAVG: 394700 741.025 -69.3148 188.451 -69.3148 477.337 21.1027 178.046 4.24596 -1068.12 GPRESSAVG: 394700 740.638 -70.6011 188.521 -73.8409 470.044 24.0085 180.736 12.141 -1077.26 ENERGY: 394700 6376.5011 12089.4182 5056.8620 242.4927 -113974.1541 1490.8766 1.9445 0.0000 35117.9124 -53598.1467 307.6813 -88716.0591 -53415.6927 308.4994 -12063.4510 234.7059 454257.0772 50.0802 44.4751 SMD 394800 -11.4198 -12.2615 5.23938 0 0 -264.672 PRESSURE: 394800 -11018.9 -22.1898 -30.7638 -22.1898 -11448.6 379.798 -50.8855 361.491 -12727.3 GPRESSURE: 394800 942.799 -90.4737 -160.882 130.646 842.153 124.056 -82.6205 190.99 -646.153 PRESSAVG: 394800 723.457 129.029 106.524 129.029 319.53 134.327 91.0224 115.599 -1074.77 GPRESSAVG: 394800 729.294 134.308 116.221 133.478 323.27 119.974 92.7972 102.642 -1077.88 ENERGY: 394800 6258.5048 12208.1675 5067.7692 253.0755 -113709.2724 1449.3653 2.6029 0.0000 34912.2080 -53557.5791 305.8791 -88469.7872 -53378.2366 307.1889 -11731.6306 379.5998 455975.7138 -10.5957 -8.4384 SMD 394900 -11.1422 -12.1859 5.24537 0 0 -265.158 PRESSURE: 394900 -11031.8 121.211 192.409 121.211 -11728.8 -22.225 171.858 -33.3824 -13475.4 GPRESSURE: 394900 839.565 35.7978 107.027 0.37571 680.512 -176.132 76.3099 -168.242 -1331.91 PRESSAVG: 394900 672.232 34.16 166.551 34.16 360.423 119.217 143.753 102.145 -1044.64 GPRESSAVG: 394900 669.989 23.358 162.371 32.6979 362.633 130.951 139.905 90.3308 -1041.26 ENERGY: 394900 6360.6188 12107.7694 5069.4248 270.3125 -113418.7461 1252.0027 2.2921 0.0000 34890.2241 -53466.1017 305.6864 -88356.3258 -53285.8477 307.1860 -12078.6672 62.7218 455340.1664 -3.9956 -2.8798 SMD 395000 -11.0405 -12.4506 5.14274 0 0 -258.096 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 395000 -11542.4 8.85427 301.336 8.85427 -12795.7 173.43 294.612 160.42 -12739.9 GPRESSURE: 395000 727.238 -5.14808 195.988 190.825 69.0963 144.205 -39.3176 76.4197 -799.814 PRESSAVG: 395000 662.749 -19.1217 145.48 -19.1217 324.014 2.45502 130.532 -7.55471 -965.741 GPRESSAVG: 395000 665.586 -21.3853 136.284 -13.462 328.621 -2.01563 130.413 7.27479 -963.783 TIMING: 395000 CPU: 9167.65, 0.0233276/step Wall: 9167.65, 0.0233276/step, 36.3198 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 395000 6322.3885 12208.4449 5073.4313 249.3329 -113832.6077 1304.6731 0.8749 0.0000 35142.4304 -53531.0317 307.8961 -88673.4621 -53351.7821 307.3595 -12359.3290 -1.1601 454872.5109 7.0073 10.1414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 WRITING COORDINATES TO DCD FILE AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES SMD 395100 -10.9143 -12.6998 4.94823 0 0 -244.651 PRESSURE: 395100 -11557.4 -97.862 588.189 -97.862 -12314.5 -357.577 578.769 -366.757 -13213.4 GPRESSURE: 395100 790.666 -63.1533 437.178 -86.6471 264.304 -43.9133 197.796 -263.787 -968.424 PRESSAVG: 395100 726.139 1.23569 283.631 1.23569 287.997 150.895 274.246 138.836 -981.147 GPRESSAVG: 395100 720.574 10.9788 297.837 -7.0327 290.848 149.006 268.949 146.946 -984.154 ENERGY: 395100 6366.2897 12195.5892 5082.0984 241.7132 -113964.8167 1565.5064 0.7542 0.0000 34957.3748 -53555.4909 306.2748 -88512.8657 -53374.3462 307.8577 -12361.7847 28.8484 455226.0884 10.9961 9.0892 SMD 395200 -10.9226 -12.4027 4.78665 0 0 -233.494 PRESSURE: 395200 -11678.6 391.047 336.266 391.047 -12353.6 204.439 319.443 193.837 -13442.4 GPRESSURE: 395200 421.151 61.6958 208.041 430.35 48.4312 168.56 92.3539 316.072 -1300.23 PRESSAVG: 395200 655.494 33.1572 126.023 33.1572 444.709 62.8107 114.838 51.1627 -1132.62 GPRESSAVG: 395200 659.461 36.1069 125.279 25.7209 432.387 66.4802 122.912 39.4004 -1123.54 ENERGY: 395200 6276.6965 12374.6953 5093.9630 261.2093 -113804.5693 1186.4713 2.2937 0.0000 35091.0687 -53518.1717 307.4461 -88609.2403 -53331.1295 308.0514 -12491.5578 -276.8837 455687.7340 -10.8050 -10.5623 SMD 395300 -11.1035 -12.3196 5.09896 0 0 -255.263 PRESSURE: 395300 -11674.3 191.405 359.076 191.405 -11849.7 35.2582 340.318 33.5929 -13152.2 GPRESSURE: 395300 772.747 132.212 245.133 -2.58082 637.14 12.7756 10.3204 98.2581 -959.01 PRESSAVG: 395300 719.172 -48.8092 147.237 -48.8092 379.636 201.518 127.834 194.722 -1103.31 GPRESSAVG: 395300 718.671 -45.1735 147.49 -49.0631 380.794 198.479 135.417 190.934 -1102.76 ENERGY: 395300 6344.5145 12107.2741 5133.0886 245.7119 -113662.8347 1156.0515 2.2144 0.0000 35126.8637 -53547.1160 307.7597 -88673.9796 -53367.8222 307.2977 -12225.4020 150.2923 455527.1853 -1.5013 -1.0990 SMD 395400 -11.3861 -12.5196 4.67649 0 0 -225.98 PRESSURE: 395400 -12208.1 -153.634 326.209 -153.634 -12281.5 -72.1626 304.811 -75.5585 -13661.4 GPRESSURE: 395400 464.672 -241.704 424.261 -102.956 93.3226 -40.2018 241.762 89.0761 -1399.78 PRESSAVG: 395400 711.85 1.83293 233.14 1.83293 439.985 52.8716 210.237 49.6242 -1058.77 GPRESSAVG: 395400 705.788 3.8418 233.379 1.96021 442.332 57.673 198.346 56.0076 -1063.53 ENERGY: 395400 6329.7938 12228.6650 5121.0822 246.2179 -113813.5243 1253.5464 2.9089 0.0000 35126.0270 -53505.2831 307.7524 -88631.3101 -53317.5250 308.2166 -12717.0089 -280.5946 454938.4333 31.0201 28.1975 SMD 395500 -11.5236 -12.9236 4.86392 0 0 -239.072 PRESSURE: 395500 -12312.7 -31.7111 -117.203 -31.7111 -11493.2 66.227 -133.604 61.1359 -13181.8 GPRESSURE: 395500 588.458 188.687 -20.0895 -109.617 813.311 -62.2631 -62.2713 -82.4679 -1108.65 PRESSAVG: 395500 643.987 17.9861 153.438 17.9861 412.339 -38.6917 135.016 -43.4496 -1122.29 GPRESSAVG: 395500 645.585 25.5446 151.846 25.8899 405.799 -42.9955 138.258 -46.0705 -1122.12 ENERGY: 395500 6341.0567 12204.5491 5062.0949 252.3403 -113839.0870 1299.4188 1.9356 0.0000 35155.4664 -53522.2253 308.0103 -88677.6917 -53335.0955 307.7922 -12329.2530 97.7062 454220.0124 -21.9873 -23.5781 SMD 395600 -12.3215 -13.1237 5.1266 0 0 -257.392 PRESSURE: 395600 -12033.9 8.42452 -162.012 8.42452 -12334.6 316.19 -183.961 299.742 -13525.7 GPRESSURE: 395600 407.496 21.3345 -188.298 53.3865 81.6668 99.1813 -93.4383 44.0911 -1439.76 PRESSAVG: 395600 610.23 64.1484 175.236 64.1484 407.903 90.5675 154.248 80.2606 -1064.97 GPRESSAVG: 395600 603.754 60.377 177.712 53.8824 414.835 85.3651 142.278 81.5314 -1071.24 ENERGY: 395600 6379.9966 12191.6602 4993.7580 265.1042 -113762.2610 1215.5594 3.0051 0.0000 35164.9675 -53548.2101 308.0936 -88713.1776 -53368.0257 307.1927 -12631.3968 -316.8642 455297.7025 -15.6137 -17.5506 SMD 395700 -12.2548 -13.2753 5.13271 0 0 -257.886 PRESSURE: 395700 -12203.7 -755.111 118.169 -755.111 -12171.7 314.763 102.376 307.857 -13329.3 GPRESSURE: 395700 115.279 -459.648 153.517 -507.81 18.0442 23.7392 230.5 -124.35 -1069.61 PRESSAVG: 395700 627.535 -57.9136 58.0865 -57.9136 335.369 31.6029 39.1655 21.0452 -1006.95 GPRESSAVG: 395700 631.073 -56.2652 61.8589 -41.8702 331.26 39.1084 42.0008 21.8318 -1000.38 ENERGY: 395700 6421.6855 12215.7637 5069.0196 248.0577 -113640.7584 1164.2543 1.9753 0.0000 34927.2899 -53592.7123 306.0112 -88520.0022 -53412.2033 307.7715 -12568.2375 -312.0948 454433.8119 -14.6807 -12.6825 SMD 395800 -11.909 -13.3259 4.56165 0 0 -218.279 PRESSURE: 395800 -11038 -160.531 302.879 -160.531 -11575.3 217.207 281.591 206.587 -12987.1 GPRESSURE: 395800 1209.16 -178.498 55.7097 -150.83 694.769 -28.8851 118.036 -131.279 -685.229 PRESSAVG: 395800 717.641 11.6609 218.74 11.6609 408.535 -26.2084 200.126 -35.4862 -1085.7 GPRESSAVG: 395800 722.912 4.3613 212.147 9.09675 404.293 -21.243 205.734 -35.977 -1085.14 ENERGY: 395800 6304.4111 12248.7010 5069.1565 249.2354 -113855.1549 1350.3998 2.7201 0.0000 35151.8737 -53478.6572 307.9789 -88630.5309 -53286.5487 308.1464 -11866.7900 406.2348 454156.7479 13.4913 14.0215 SMD 395900 -11.9859 -12.9001 4.70914 0 0 -228.596 PRESSURE: 395900 -12107.1 -38.4967 827.842 -38.4967 -12590.2 283.805 803.894 276.481 -13317.2 GPRESSURE: 395900 346.495 -57.6494 375.424 6.80744 27.6959 82.3114 465.441 108.758 -1168.88 PRESSAVG: 395900 604.256 -10.7387 196.382 -10.7387 366.348 66.7124 170.832 58.3405 -959.502 GPRESSAVG: 395900 603.037 -3.63821 194.153 -20.1643 381.05 63.9069 169.865 62.7463 -964.697 ENERGY: 395900 6408.6954 12193.0562 5096.9393 233.4688 -113645.6306 1257.3359 3.5008 0.0000 34956.4740 -53496.1601 306.2669 -88452.6342 -53317.2733 307.8918 -12671.5059 -264.8967 454120.1054 3.7005 6.4633 SMD 396000 -11.4985 -12.7254 4.38384 0 0 -206.063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 396000 -11950.1 -180.332 464.005 -180.332 -12443.8 104.179 448.666 102.605 -13637.1 GPRESSURE: 396000 508.181 -66.6863 80.2473 -109.479 402.414 -23.675 114.655 -220.513 -1347.16 PRESSAVG: 396000 674.048 6.58307 163.316 6.58307 406.098 -21.1883 145.177 -22.2075 -1001 GPRESSAVG: 396000 681.649 -4.79519 160.942 5.56853 396.274 -12.9771 152.314 -30.5134 -1000.18 TIMING: 396000 CPU: 9190.92, 0.0232723/step Wall: 9190.92, 0.0232723/step, 36.2272 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 396000 6408.7221 12262.7001 5040.6213 253.6297 -113797.1334 1343.1695 2.8232 0.0000 35011.7853 -53473.6821 306.7515 -88485.4674 -53296.5962 308.3571 -12677.0097 -145.5215 454176.0686 26.3835 25.9131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 396000 WRITING COORDINATES TO DCD FILE AT STEP 396000 WRITING COORDINATES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART VELOCITIES SMD 396100 -11.119 -12.2794 4.5293 0 0 -216.24 PRESSURE: 396100 -11363.9 83.1868 447.426 83.1868 -11823.7 -162.432 428.987 -170.357 -13375.5 GPRESSURE: 396100 881.933 22.2276 256.378 117.706 621.271 -172.221 52.3983 -88.8611 -1308.41 PRESSAVG: 396100 751.709 -78.2077 138.746 -78.2077 463.865 136.532 124.015 130.187 -1230.84 GPRESSAVG: 396100 738.166 -66.4825 133.139 -72.2576 458.981 129.321 123.008 138.329 -1230.61 ENERGY: 396100 6258.6360 12159.3052 5089.6325 245.7761 -113729.9538 1282.7699 2.6699 0.0000 35258.1395 -53433.0248 308.9099 -88691.1643 -53250.5150 308.9299 -12187.7173 64.9309 455100.6026 -5.0892 -11.1528 SMD 396200 -10.9987 -12.0859 4.61218 0 0 -222.068 PRESSURE: 396200 -11937.4 -46.3807 408.224 -46.3807 -11692.1 208.318 390.756 201.866 -13559.5 GPRESSURE: 396200 497.51 57.2599 279.291 -115.979 443.569 152.049 150.259 160.028 -1370.85 PRESSAVG: 396200 737.812 -129.13 251.978 -129.13 484.533 21.324 233.184 13.3843 -1220.99 GPRESSAVG: 396200 738.462 -132.676 263.728 -128.122 486.142 22.9415 231.52 13.9209 -1217.1 ENERGY: 396200 6292.0520 12095.6505 5087.9296 245.0829 -113368.7270 955.1651 1.6280 0.0000 35265.1929 -53426.0260 308.9717 -88691.2189 -53243.6824 308.3689 -12396.3049 -143.2570 455116.9930 0.4507 2.4998 LDB: ============= START OF LOAD BALANCING ============== 9239.98 LDB: ============== END OF LOAD BALANCING =============== 9239.98 SMD 396300 -10.7826 -12.1775 4.20388 0 0 -193.769 PRESSURE: 396300 -12316.3 -226.618 277.33 -226.618 -11629.5 -40.8171 256.202 -35.8012 -13283.5 GPRESSURE: 396300 330.264 -263.228 21.2726 -156.992 532.566 -122.657 11.7531 -225.507 -1139.82 PRESSAVG: 396300 668.606 -123.041 200.375 -123.041 440.93 13.1674 180.304 9.83733 -1101.97 GPRESSAVG: 396300 677.365 -130.116 195.945 -119.285 438.86 5.83736 180.193 11.0376 -1103.95 ENERGY: 396300 6319.5858 12375.9248 5021.0045 228.8173 -113633.9794 1157.4660 1.9308 0.0000 35069.3649 -53459.8853 307.2560 -88529.2502 -53278.1544 308.0764 -12409.7377 -92.3305 454356.0368 2.5218 4.0907 LDB: ============= START OF LOAD BALANCING ============== 9242.32 LDB: TIME 9242.32 LOAD: AVG 1.53562 MAX 1.5852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25648 LDB: TIME 9242.32 LOAD: AVG 1.53562 MAX 1.5852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25648 LDB: ============== END OF LOAD BALANCING =============== 9242.32 SMD 396400 -10.5221 -11.9694 4.4816 0 0 -213.134 PRESSURE: 396400 -11465.1 -560.509 107.666 -560.509 -11890 342.841 84.0438 349.274 -12745.7 GPRESSURE: 396400 582.534 -441.209 19.9973 -351.033 245.754 148.11 -44.6321 183.39 -867.181 PRESSAVG: 396400 512.349 -195.339 140.33 -195.339 531.533 118.359 118.07 125.36 -982.793 GPRESSAVG: 396400 501.267 -191.895 146.325 -193.023 537.002 127.503 117.036 104.648 -983.31 ENERGY: 396400 6297.2366 12225.8857 5088.5272 238.8396 -113577.3184 1152.4073 2.4785 0.0000 35087.2950 -53484.6486 307.4131 -88571.9436 -53302.2107 307.2991 -12033.6288 -12.9644 455774.3499 20.3630 18.3194 SMD 396500 -10.4432 -11.8358 4.39709 0 0 -207.332 PRESSURE: 396500 -11662.4 -456.748 210.212 -456.748 -11762.5 222.249 179.725 217.898 -12844.9 GPRESSURE: 396500 585.849 -306.925 116.295 -234.603 662.549 268.666 -44.4095 254.094 -834.542 PRESSAVG: 396500 505.871 -185.925 104.496 -185.925 610.905 65.0756 77.7337 66.7713 -1117.52 GPRESSAVG: 396500 508.425 -177.546 102.922 -191.127 612.807 58.2912 75.2853 73.2233 -1116.03 ENERGY: 396500 6289.1470 12231.3778 5058.5990 243.1391 -113764.7951 1316.5750 3.0726 0.0000 35102.2593 -53520.6253 307.5442 -88622.8847 -53335.2251 307.7649 -12089.9148 137.9522 454768.2910 -0.2488 1.7340 SMD 396600 -10.9791 -12.2324 4.54731 0 0 -217.838 PRESSURE: 396600 -11848.8 -260.331 157.702 -260.331 -11732.4 478.578 132.633 465.34 -13208.4 GPRESSURE: 396600 471.006 -48.3063 17.066 -228.167 730.16 404.361 43.4248 222 -851.931 PRESSAVG: 396600 537.387 -212.625 193.458 -212.625 457.714 91.1274 164.755 83.8495 -1120.57 GPRESSAVG: 396600 541.094 -207.017 183.062 -202.33 457.556 86.7346 173.644 92.0295 -1114.45 ENERGY: 396600 6294.2647 12230.7629 5085.5793 255.2045 -113834.3431 1172.3346 2.8319 0.0000 35274.9915 -53518.3738 309.0575 -88793.3653 -53334.9489 307.9153 -12263.2059 116.4116 453471.1575 -41.8222 -38.5998 SMD 396700 -11.0377 -12.3153 4.50153 0 0 -214.727 PRESSURE: 396700 -11741.7 -137.39 415.226 -137.39 -11387.2 200.252 386.9 198.07 -13542.1 GPRESSURE: 396700 658.864 -32.531 163.455 21.5734 752.245 178.822 274.716 -82.8609 -1230.28 PRESSAVG: 396700 579.365 -77.032 139.396 -77.032 479.207 39.0616 114.223 31.0134 -1046.47 GPRESSAVG: 396700 576.922 -85.9496 146.128 -88.0268 479.022 54.07 111.512 33.6494 -1048.54 ENERGY: 396700 6340.7994 12332.7450 5063.5544 239.7590 -113422.6855 1089.4214 3.3919 0.0000 34923.8280 -53429.1865 305.9809 -88353.0145 -53247.1685 308.0343 -12223.6727 60.2751 453563.7303 4.0356 2.4689 SMD 396800 -10.5427 -12.4151 4.45262 0 0 -211.398 PRESSURE: 396800 -11834 -567.595 331.411 -567.595 -12027.3 321.883 305.194 327.989 -13199.9 GPRESSURE: 396800 736.679 -282.944 190.01 -443.172 176.932 110.772 181.757 -74.1674 -946.284 PRESSAVG: 396800 629.964 -158.065 215.943 -158.065 376.832 82.2909 186.189 83.0022 -972.428 GPRESSAVG: 396800 633.344 -165.37 213.742 -151.676 370.272 70.6625 185.347 86.2937 -971.816 ENERGY: 396800 6301.7709 12226.0928 5051.5050 245.1840 -113485.5428 1115.6552 3.6471 0.0000 35225.0710 -53316.6168 308.6202 -88541.6878 -53126.4115 308.1630 -12353.7181 -10.8911 454004.6038 11.4564 10.6000 SMD 396900 -10.7684 -12.2115 4.57052 0 0 -219.659 PRESSURE: 396900 -11112.4 -568.317 121.06 -568.317 -11255.6 306.454 87.7825 319.568 -13329 GPRESSURE: 396900 958.634 -291.187 -124.295 -259.703 577.314 212.882 -213.394 191.41 -1102.27 PRESSAVG: 396900 558.368 -158.123 58.2239 -158.123 458.471 42.9124 29.8133 53.5019 -1060.93 GPRESSAVG: 396900 556.299 -152.271 58.9768 -159.518 456.609 47.1161 32.6835 43.2316 -1060.17 ENERGY: 396900 6313.8733 12339.9436 5138.0502 260.2729 -113840.9814 1450.5488 4.0338 0.0000 35019.4550 -53314.8038 306.8187 -88334.2588 -53134.4793 308.4942 -11899.0020 144.5601 453487.5290 -14.6979 -15.7553 SMD 397000 -10.9108 -12.3703 4.65448 0 0 -225.562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 397000 -11831.1 -249.416 219.222 -249.416 -11694.2 303.274 185.85 309.883 -14227.2 GPRESSURE: 397000 149.851 -173.4 -83.5866 13.4266 268.134 126.731 -43.5789 260.922 -1830.85 PRESSAVG: 397000 694.002 -84.438 95.232 -84.438 547.902 143.388 61.7554 152.524 -1103.23 GPRESSAVG: 397000 694.077 -80.3694 96.9802 -82.4026 553.677 139.975 58.601 159.491 -1111 TIMING: 397000 CPU: 9214.2, 0.0232717/step Wall: 9214.2, 0.0232717/step, 36.2199 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 397000 6358.4470 12147.1571 5065.3035 249.4033 -113586.0607 1153.4898 3.4749 0.0000 35264.8003 -53343.9847 308.9682 -88608.7850 -53157.6300 308.8568 -12584.1854 -470.9544 454721.2030 46.2234 45.5847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 397000 WRITING COORDINATES TO DCD FILE AT STEP 397000 WRITING COORDINATES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART VELOCITIES SMD 397100 -11.2657 -12.012 4.44983 0 0 -211.413 PRESSURE: 397100 -11233.9 174.344 53.0247 174.344 -10972.1 132.136 34.7536 131.341 -13658.9 GPRESSURE: 397100 922.567 241.991 -88.3296 4.02561 1051.18 276.226 1.67957 159.487 -1229.91 PRESSAVG: 397100 623.636 -154.521 43.7565 -154.521 545.29 64.7605 18.0353 65.7837 -1213.37 GPRESSAVG: 397100 625.063 -167.169 51.1637 -153.845 552.292 75.2932 17.4452 70.9125 -1209.12 ENERGY: 397100 6299.4270 12190.2909 5062.1945 255.9676 -113549.8679 1253.3978 1.4826 0.0000 35053.4671 -53433.6403 307.1167 -88487.1074 -53249.0358 307.9145 -11954.9695 247.9475 453691.8121 -14.8161 -10.5872 SMD 397200 -10.8045 -11.955 4.64139 0 0 -224.792 PRESSURE: 397200 -11539.9 -59.0625 339.654 -59.0625 -12046.3 -75.6574 316.691 -71.3552 -13813.6 GPRESSURE: 397200 710.476 -89.974 271.569 -76.9701 198.338 -149.357 234.351 -9.29873 -1525.8 PRESSAVG: 397200 589.402 -141.281 8.32909 -141.281 592.424 37.8573 -10.2642 39.8821 -1188.48 GPRESSAVG: 397200 591.496 -140.827 -0.0213045 -150.243 585.142 24.6386 -5.37232 28.646 -1187.65 ENERGY: 397200 6387.7536 12345.3757 5050.5836 228.8859 -113200.8682 975.8506 2.4334 0.0000 34885.2001 -53324.7853 305.6424 -88209.9854 -53142.9275 307.5325 -12466.5740 -205.6618 455059.5971 -2.2174 -3.6714 SMD 397300 -10.8694 -11.9147 4.58667 0 0 -221.059 PRESSURE: 397300 -12763.8 -174.316 23.1859 -174.316 -12074.5 -165.542 -4.64769 -176.709 -13358.1 GPRESSURE: 397300 114.938 -130.417 -57.2549 -33.9807 537.583 -131.697 -108.342 -1.40033 -1181.99 PRESSAVG: 397300 605.129 -115.297 58.8429 -115.297 648.906 -9.74357 31.3042 -14.3281 -1234.32 GPRESSAVG: 397300 608.086 -101.27 66.954 -103.014 651.905 -6.04303 13.8241 -13.9067 -1234.92 ENERGY: 397300 6342.2127 12180.0776 5104.4082 266.6740 -113806.5573 1342.6517 3.3441 0.0000 35222.2819 -53344.9072 308.5957 -88567.1891 -53153.1143 307.9337 -12732.1326 -176.4899 452930.2157 6.5710 8.3572 SMD 397400 -11.5084 -12.2 4.70086 0 0 -229.063 PRESSURE: 397400 -12185.4 -84.6062 33.2565 -84.6062 -11427.1 -207.097 14.1753 -231.099 -13478 GPRESSURE: 397400 288.685 57.8649 20.2299 -325.589 754.864 -58.753 148.046 -149.695 -1467.91 PRESSAVG: 397400 553.112 -36.6499 -10.7142 -36.6499 621.996 -55.2753 -34.6001 -73.6562 -1171.21 GPRESSAVG: 397400 555.515 -43.8124 -17.1799 -44.1619 624.806 -49.8866 -20.8095 -71.8509 -1178 ENERGY: 397400 6195.3622 12426.4822 5110.6751 256.3881 -113317.1526 921.7305 3.3587 0.0000 35138.6421 -53264.5138 307.8629 -88403.1559 -53078.0236 309.1950 -12363.4895 -141.4549 454366.4795 1.2976 0.7726 SMD 397500 -11.4835 -12.3279 5.00203 0 0 -250.057 PRESSURE: 397500 -12019.5 -251.699 -500.523 -251.699 -11539.9 287.609 -519.029 262.09 -13158.3 GPRESSURE: 397500 548.505 -155.845 -300.105 -105.257 690.504 95.8051 -464.52 93.5455 -1046.79 PRESSAVG: 397500 642.416 -50.723 157.589 -50.723 579.101 -33.1883 136.768 -55.817 -1256.69 GPRESSAVG: 397500 635.412 -49.6669 167.403 -56.8719 576.424 -40.4409 137.623 -48.4229 -1249.44 ENERGY: 397500 6363.5236 12189.5530 5085.7428 260.5799 -113759.9795 1229.1519 3.6567 0.0000 35274.3614 -53353.4101 309.0520 -88627.7715 -53175.5353 309.2660 -12239.2550 64.0727 453274.4594 -11.7226 -12.5342 SMD 397600 -11.0129 -12.3969 4.8212 0 0 -237.563 PRESSURE: 397600 -12313.1 -533.708 -237.793 -533.708 -11230.1 451.42 -256.685 430.364 -13126.7 GPRESSURE: 397600 479.222 -370.64 -186.869 -198.111 885.15 73.9219 -407.039 48.8208 -1009.07 PRESSAVG: 397600 537.103 -13.3414 32.8191 -13.3414 474.544 3.48219 15.7917 -20.9088 -1039.35 GPRESSAVG: 397600 539.723 -13.6153 14.8191 -2.2011 474.57 4.83297 20.0308 -28.5476 -1045.18 ENERGY: 397600 6288.7273 12211.3696 5113.5312 247.5046 -113625.1593 1268.9929 3.1097 0.0000 35176.5186 -53315.4053 308.1948 -88491.9240 -53129.7903 308.8185 -12223.3198 118.4337 454208.5326 -9.2337 -10.2952 SMD 397700 -10.9954 -12.2783 4.60195 0 0 -222.399 PRESSURE: 397700 -11054.6 -404.321 -24.2759 -404.321 -12083.5 330.686 -37.2531 310.592 -13394.9 GPRESSURE: 397700 1065.32 4.50415 279.208 -207.101 478.369 110.655 180.669 265.34 -902.482 PRESSAVG: 397700 685.442 -175.038 55.9144 -175.038 452.188 92.0374 41.675 72.1886 -1139.25 GPRESSAVG: 397700 681.156 -170.424 66.0646 -171.845 457.964 93.3017 31.343 68.3323 -1136.28 ENERGY: 397700 6341.8384 12159.2023 5125.0838 264.1048 -113860.1801 1366.1600 3.7875 0.0000 35256.4785 -53343.5248 308.8953 -88600.0033 -53157.0369 308.0722 -12177.6583 213.7358 454812.5799 -0.5410 0.9468 SMD 397800 -11.097 -12.4991 4.86774 0 0 -240.935 PRESSURE: 397800 -11814.2 -327.351 -181.09 -327.351 -11533.4 197.981 -199.453 195.219 -13413.6 GPRESSURE: 397800 346.892 -170.044 78.2482 -31.0731 524.352 234.475 -41.0104 270.581 -1208.86 PRESSAVG: 397800 680.981 -94.9411 91.0391 -94.9411 539.598 48.7167 75.1344 38.3143 -1153.28 GPRESSAVG: 397800 679.133 -93.3552 101.909 -109.168 533.742 47.8008 72.8538 44.5307 -1159.99 ENERGY: 397800 6316.2927 12202.8949 5087.4520 258.6555 -113579.7857 1221.8951 2.3259 0.0000 35008.4862 -53481.7835 306.7226 -88490.2697 -53300.0226 308.0825 -12253.7216 -112.5384 455732.4830 22.4320 17.6289 SMD 397900 -10.8611 -12.6782 4.71221 0 0 -230.199 PRESSURE: 397900 -11602.6 -31.3124 32.1935 -31.3124 -11120.7 187.259 19.1253 176.671 -12954.1 GPRESSURE: 397900 833.665 -7.68514 239.873 50.6375 1042.09 248.665 298.805 53.9446 -753.411 PRESSAVG: 397900 628.609 -126.554 94.9955 -126.554 542.242 17.2345 77.988 11.9088 -1228.17 GPRESSAVG: 397900 633.065 -138.856 87.5508 -126.841 546.52 14.7292 83.4303 12.2139 -1226.92 ENERGY: 397900 6284.8062 12200.6557 5031.5687 271.4432 -113623.4365 1259.3598 2.2766 0.0000 34970.0349 -53603.2915 306.3857 -88573.3263 -53418.1972 307.4531 -11892.4725 374.1148 454871.5214 -19.1080 -15.7772 SMD 398000 -10.8802 -12.2994 4.7695 0 0 -234.249 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 398000 -11600.9 40.9474 106.184 40.9474 -11741.6 122.531 93.9893 106.107 -13819.1 GPRESSURE: 398000 723.853 177.054 217.02 133.57 466.851 35.4375 150.817 143.421 -1301.74 PRESSAVG: 398000 711.745 -171.953 109.256 -171.953 489.081 15.7538 99.5782 1.13498 -1222.82 GPRESSAVG: 398000 708.264 -171.874 109.937 -167.329 487.1 5.04403 84.3758 2.53058 -1215.39 TIMING: 398000 CPU: 9237.61, 0.0234106/step Wall: 9237.61, 0.0234106/step, 36.4296 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 398000 6268.9819 12190.4476 5060.1623 228.8890 -113533.2471 1173.2947 2.8191 0.0000 35004.7165 -53603.9361 306.6896 -88608.6526 -53419.3901 307.0233 -12387.2023 -37.0118 455037.3671 -7.3298 -6.6759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 398000 WRITING COORDINATES TO DCD FILE AT STEP 398000 WRITING COORDINATES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART VELOCITIES SMD 398100 -10.8702 -12.1973 4.77357 0 0 -234.601 PRESSURE: 398100 -11556.6 -252.104 24.4923 -252.104 -12433.2 191.44 18.9461 172.657 -14434.8 GPRESSURE: 398100 323.173 -194.109 82.1322 -145.457 -41.5818 9.2277 8.12863 -26.7607 -1822.36 PRESSAVG: 398100 665.961 -111.964 76.7358 -111.964 624.756 -4.36154 67.9033 -23.585 -1265.57 GPRESSAVG: 398100 663.025 -113.369 68.6667 -106.578 626.092 11.6755 78.7926 -20.0021 -1265.01 ENERGY: 398100 6356.7918 12133.5588 5105.7857 244.2270 -113672.5499 1135.2117 3.1650 0.0000 35198.4841 -53495.3258 308.3872 -88693.8099 -53313.8119 308.0378 -12808.2186 -513.5886 456473.7522 8.3822 8.0352 SMD 398200 -10.6798 -12.6817 5.04992 0 0 -253.871 PRESSURE: 398200 -11431.5 -336.913 213.693 -336.913 -12407.6 86.906 209.085 75.0564 -13909.9 GPRESSURE: 398200 730.358 -262.795 171.47 -230.055 171.067 -20.5253 278.473 36.7344 -1356.12 PRESSAVG: 398200 731.857 -63.2013 36.9467 -63.2013 498.595 -49.0843 33.4706 -63.069 -1248.92 GPRESSAVG: 398200 732.511 -59.1093 39.2173 -63.2222 495.834 -58.6829 39.0626 -66.3008 -1250.94 ENERGY: 398200 6331.9923 12216.2468 5089.2750 251.4526 -113737.3419 1413.9714 2.0085 0.0000 34955.5849 -53476.8104 306.2591 -88432.3953 -53294.5941 308.4198 -12582.9963 -151.5637 455667.4385 -6.1544 -7.5320 SMD 398300 -11.0082 -13.0033 5.18953 0 0 -263.64 PRESSURE: 398300 -11075 12.781 -49.7878 12.781 -11586.3 487.718 -66.1838 480.638 -13521.2 GPRESSURE: 398300 1080.68 -27.1336 81.1762 -79.7959 718.039 357.066 51.4481 371.373 -1188.87 PRESSAVG: 398300 713.276 -168.88 -58.4125 -168.88 542.563 164.354 -70.8652 155.262 -1205.51 GPRESSAVG: 398300 716.584 -172.032 -52.7279 -163.646 541.317 174.082 -66.8363 153.427 -1209.25 ENERGY: 398300 6309.4616 12173.6176 5062.4599 264.3692 -113404.0125 1249.6234 2.8511 0.0000 34898.8747 -53442.7551 305.7622 -88341.6297 -53261.3150 308.3201 -12060.8307 203.2844 454897.8495 16.7778 16.2156 SMD 398400 -11.0859 -12.8997 4.80858 0 0 -237.241 PRESSURE: 398400 -11487.3 10.2605 131.984 10.2605 -11589.8 -134.841 119.58 -146.527 -13399.3 GPRESSURE: 398400 544.642 -164.17 311.584 98.1429 630.677 -47.7039 -8.32256 -178.617 -1356.09 PRESSAVG: 398400 665.425 -180.716 9.66106 -180.716 543.328 112.212 -5.06645 103.023 -1211.6 GPRESSAVG: 398400 658.321 -173.492 20.9343 -184.694 538.385 112.724 -19.1199 115.907 -1207.74 ENERGY: 398400 6245.4241 12159.5441 5044.7837 266.4596 -113334.5662 1055.3220 2.2872 0.0000 35051.9288 -53508.8167 307.1032 -88560.7455 -53326.5247 308.1032 -12158.8231 -60.2584 454593.4381 -0.9494 -3.6772 SMD 398500 -10.9199 -12.9135 4.63822 0 0 -225.474 PRESSURE: 398500 -11315.1 -285.583 -494.697 -285.583 -11326.1 213.741 -500.769 202.619 -12743.2 GPRESSURE: 398500 977.339 -264.964 -362.596 -168.117 952.609 23.2729 -336.435 65.7839 -756.579 PRESSAVG: 398500 629.557 -137.894 -4.54267 -137.894 685.19 69.1376 -15.0633 58.8431 -1245.27 GPRESSAVG: 398500 638.583 -138.121 -3.36551 -128.058 696.991 67.5381 -5.39496 45.2692 -1249.93 ENERGY: 398500 6125.9300 12173.2741 5086.6574 240.4194 -113462.0380 1194.2873 1.8042 0.0000 35194.0986 -53445.5670 308.3488 -88639.6656 -53256.2108 307.8061 -11794.7857 391.1231 453967.5185 23.1606 28.5482 SMD 398600 -10.8404 -12.4825 4.67712 0 0 -228.247 PRESSURE: 398600 -11352.3 -730.286 -434.829 -730.286 -11527.2 62.6377 -439.1 47.8587 -12975.8 GPRESSURE: 398600 1138.77 -398.435 -126.79 -401.095 587.122 212.002 -12.7256 97.7508 -970.436 PRESSAVG: 398600 663.518 -165.418 -27.981 -165.418 625.189 63.115 -30.3131 49.0842 -1289.86 GPRESSAVG: 398600 662.063 -162.252 -36.5576 -165.904 621.192 61.43 -26.4168 45.6332 -1282.7 ENERGY: 398600 6242.1278 12245.6377 5069.8464 246.7460 -113653.7259 1165.0727 1.2123 0.0000 35311.9079 -53371.1751 309.3810 -88683.0830 -53184.4905 307.9157 -11951.8045 251.8184 454393.6426 -0.3854 0.1842 SMD 398700 -10.1205 -11.8788 4.65934 0 0 -227.081 PRESSURE: 398700 -12449.6 -725.742 36.9098 -725.742 -11274.9 -374.584 21.9995 -377.645 -13310.9 GPRESSURE: 398700 345.704 -335.577 160.777 -305.555 724.744 -82.2458 251.918 -57.8549 -1313.94 PRESSAVG: 398700 592.049 -186.655 -33.7698 -186.655 690.724 2.93287 -43.2954 -2.36855 -1248.89 GPRESSAVG: 398700 592.771 -183.277 -42.5276 -189.483 683.314 11.9784 -43.6631 9.3654 -1245.97 ENERGY: 398700 6323.0380 12247.7971 5108.3175 268.0802 -113620.4028 1291.8283 1.0202 0.0000 35028.5801 -53351.7414 306.8986 -88380.3215 -53166.3465 308.6452 -12345.1186 -81.1627 455014.0589 11.2952 10.0397 SMD 398800 -9.90348 -11.9318 4.49788 0 0 -215.932 PRESSURE: 398800 -11376.4 -608.095 -342.362 -608.095 -11125.7 -116.122 -360.054 -113.486 -13058.3 GPRESSURE: 398800 935.094 -141.22 -184.514 -444.011 959.186 -90.2111 -235.732 77.7111 -856.057 PRESSAVG: 398800 558.73 -128.916 42.6623 -128.916 644.101 -16.6885 25.1937 -18.267 -1198.07 GPRESSAVG: 398800 552.819 -134.02 49.3774 -124.666 652.463 -18.9243 21.4096 -20.9836 -1202.92 ENERGY: 398800 6405.1147 12266.6914 5071.5736 242.6975 -113600.8539 1182.0059 1.6667 0.0000 35149.4445 -53281.6596 307.9576 -88431.1041 -53106.5503 308.9249 -11853.4769 346.0744 453590.1872 1.5859 0.7875 SMD 398900 -10.2109 -12.3046 4.31145 0 0 -203.049 PRESSURE: 398900 -11818.3 -487.783 -80.4287 -487.783 -11702.2 73.1847 -93.8699 73.0047 -13531.4 GPRESSURE: 398900 477.985 -188.507 -178.896 -338.642 578.705 177.343 -45.9983 133.558 -1232.22 PRESSAVG: 398900 521.72 -110.453 48.2331 -110.453 680.823 91.3267 29.6838 94.4003 -1157.49 GPRESSAVG: 398900 519.37 -113.024 36.3377 -123.596 679.868 79.732 30.1732 95.0967 -1157.9 ENERGY: 398900 6427.0326 12264.9852 5097.2368 271.4587 -113461.8836 1122.3380 1.2800 0.0000 34966.0649 -53311.4875 306.3509 -88277.5524 -53132.2200 308.3389 -12350.6498 -58.5095 454409.8011 15.0185 13.7802 SMD 399000 -10.8669 -12.4349 4.71448 0 0 -231.12 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 399000 -11781.6 -304.036 -237.116 -304.036 -11189.7 -272.726 -253.282 -273.753 -13841.5 GPRESSURE: 399000 705.954 -369.812 -37.0045 -227.927 949.786 -172.926 -95.06 -262.423 -1348 PRESSAVG: 399000 499.905 -124.8 30.4955 -124.8 684.606 90.2613 14.9166 88.9428 -1179.97 GPRESSAVG: 399000 508.477 -119.548 39.576 -135.868 678.841 95.0984 19.654 79.4477 -1181.23 TIMING: 399000 CPU: 9260.99, 0.023388/step Wall: 9260.99, 0.023388/step, 36.3879 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 399000 6318.1937 12180.5276 5089.9356 258.9203 -113638.6278 1201.8457 1.0774 0.0000 35197.1124 -53391.0151 308.3752 -88588.1275 -53203.0394 307.9954 -12270.9081 102.5790 454981.9995 1.5136 2.0303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 399000 WRITING COORDINATES TO DCD FILE AT STEP 399000 WRITING COORDINATES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART VELOCITIES SMD 399100 -11.6401 -12.3952 4.9301 0 0 -246.171 PRESSURE: 399100 -11615.9 -250.712 9.5453 -250.712 -11784.5 249.348 -2.52766 248.248 -13846.2 GPRESSURE: 399100 429.139 -86.1927 53.6507 -207.926 492.47 322.056 223.944 260.156 -1826.34 PRESSAVG: 399100 584.048 -178.215 -25.7988 -178.215 670.431 -16.82 -39.7899 -18.2734 -1239.17 GPRESSAVG: 399100 576.891 -192.243 -34.2861 -167.029 678.82 -16.2774 -38.9212 -14.2204 -1246.53 ENERGY: 399100 6425.8668 12152.0754 5027.2577 247.5661 -113530.0503 1212.7840 1.0266 0.0000 35132.0058 -53331.4678 307.8048 -88463.4735 -53151.2465 308.8682 -12415.5362 -301.5771 455337.5730 5.1027 3.0602 SMD 399200 -11.2164 -12.4361 4.92347 0 0 -245.78 PRESSURE: 399200 -11723.9 -89.2926 33.5375 -89.2926 -11548.3 113.871 17.8527 108.686 -13337 GPRESSURE: 399200 314.001 -249.372 50.9404 -172.482 431.967 33.9777 196.711 -138.058 -1527.36 PRESSAVG: 399200 582.195 -174.331 -0.375739 -174.331 514.88 65.8884 -17.5549 61.3401 -1105.67 GPRESSAVG: 399200 587.908 -165.528 5.19455 -176.758 511.747 66.3164 -20.901 50.4339 -1107.8 ENERGY: 399200 6432.9095 12373.8499 5077.2816 260.0055 -113345.8296 1068.8546 1.3709 0.0000 34729.5911 -53401.9665 304.2791 -88131.5576 -53218.0145 308.9028 -12203.0997 -260.4641 455223.0862 -2.8659 -2.7139 SMD 399300 -10.8666 -12.6184 5.07024 0 0 -256.047 PRESSURE: 399300 -11411.2 -152.922 100.128 -152.922 -11664 -152.075 89.1484 -143.029 -13027.5 GPRESSURE: 399300 772.046 -319.917 188.403 -202.815 729.901 -216.421 178.161 -181.473 -1167.76 PRESSAVG: 399300 678.628 -135.3 15.4937 -135.3 527.797 61.0183 0.959934 62.8931 -1175.01 GPRESSAVG: 399300 670.814 -143.856 18.3 -123.162 529.671 58.9076 -0.550011 73.9454 -1160.58 ENERGY: 399300 6282.2356 12293.1923 5033.7873 254.1896 -113495.4937 1223.0465 1.1838 0.0000 34913.5190 -53494.3398 305.8905 -88407.8588 -53308.1397 307.6334 -12034.2381 111.3966 455528.5571 10.4718 13.3020 SMD 399400 -11.0481 -12.2413 4.82459 0 0 -239.049 PRESSURE: 399400 -11208.9 -105.038 2.17491 -105.038 -12040.6 55.6574 -8.58767 67.8991 -13498.6 GPRESSURE: 399400 918.598 -91.6935 123.933 -154.481 386.346 193.858 219.335 238.604 -1181.99 PRESSAVG: 399400 677.556 -201.547 71.7254 -201.547 524.325 38.541 61.8137 50.2502 -1210.89 GPRESSAVG: 399400 685.06 -190.77 68.3569 -215.056 527.32 41.8547 61.135 50.3372 -1215.15 ENERGY: 399400 6374.4701 12156.1345 5054.6555 266.8541 -114048.2653 1422.7267 1.6272 0.0000 35309.8025 -53461.9949 309.3625 -88771.7974 -53284.1395 307.6061 -12249.3584 40.9858 454873.8435 -3.0043 -0.9221 SMD 399500 -11.6017 -11.9516 4.44616 0 0 -212.825 PRESSURE: 399500 -11883.7 -155.092 -23.7002 -155.092 -11645.4 26.2526 -44.849 30.9848 -13442.2 GPRESSURE: 399500 450.46 -121.309 238.769 -228.701 523.096 80.4856 32.2562 -35.3249 -1230.09 PRESSAVG: 399500 660.648 -223.256 105.425 -223.256 542.104 113.54 89.4585 120.168 -1226.88 GPRESSAVG: 399500 665.618 -227.019 108.481 -223.207 543.143 116.579 89.7092 119.346 -1229.39 ENERGY: 399500 6298.3963 12169.1253 5126.3994 240.2295 -113398.7380 1051.9709 1.7662 0.0000 35040.8586 -53469.9919 307.0062 -88510.8505 -53285.3716 308.0548 -12323.7414 -85.5121 455126.7631 -8.0415 -6.8754 SMD 399600 -12.0026 -11.9905 4.92939 0 0 -246.469 PRESSURE: 399600 -11814 -482.75 176.79 -482.75 -12208.6 108.019 161.582 108.562 -13391 GPRESSURE: 399600 594.491 -154.156 135.471 -282.638 241.514 133.769 240.713 68.6513 -1222.67 PRESSAVG: 399600 716.275 -225.463 140.9 -225.463 521.739 7.40275 123.885 9.45203 -1222.62 GPRESSAVG: 399600 706.446 -220.507 140.797 -217.444 514.622 2.2827 128.291 11.0093 -1221.55 ENERGY: 399600 6344.3482 12232.8616 5111.4034 251.9849 -113587.0096 1188.5270 1.4406 0.0000 35032.2905 -53424.1534 306.9311 -88456.4439 -53240.6613 307.8043 -12471.2090 -128.8891 454263.3121 5.1316 -0.1595 SMD 399700 -11.2528 -12.36 4.41255 0 0 -210.629 PRESSURE: 399700 -11089.4 -417.965 298.43 -417.965 -11984.5 207.01 279.41 210.77 -13575.9 GPRESSURE: 399700 940.295 -172.796 195.001 -212.478 314.407 313.09 86.2762 135.101 -1179.09 PRESSAVG: 399700 770.869 -317.027 216.396 -317.027 373.976 17.474 195.729 17.9875 -1212.53 GPRESSAVG: 399700 766.9 -320.199 205.391 -316.581 376.315 13.7786 193.574 19.7963 -1218.93 ENERGY: 399700 6318.3406 12251.2408 5119.2702 259.8374 -113721.3458 1280.6997 1.4414 0.0000 35064.2018 -53426.3137 307.2107 -88490.5156 -53240.1915 308.1697 -12216.6035 25.2039 455256.9257 -22.5612 -25.2390 SMD 399800 -11.0846 -12.8637 4.24394 0 0 -198.984 PRESSURE: 399800 -11201 -58.6387 209.286 -58.6387 -12064.5 123.085 189.202 120.556 -12642.7 GPRESSURE: 399800 849.121 -12.0959 172.589 167.226 429.048 221.502 265.889 58.4278 -815.267 PRESSAVG: 399800 816.117 -207.646 195.696 -207.646 466.533 5.69439 177.484 7.44721 -1222.17 GPRESSAVG: 399800 815.971 -211.408 203.295 -206.955 463.208 3.76948 172.21 4.68469 -1224.48 ENERGY: 399800 6269.6573 12094.0975 5090.4701 236.2444 -113619.1894 1313.3085 2.0389 0.0000 35262.1062 -53351.2665 308.9446 -88613.3727 -53164.0151 308.9215 -11969.3914 154.3008 455294.4031 20.1610 18.2347 SMD 399900 -11.7197 -12.9113 4.85198 0 0 -241.299 PRESSURE: 399900 -11394.2 -134.804 567.397 -134.804 -12441.8 -294.156 546.14 -298.218 -13379.8 GPRESSURE: 399900 602.369 -21.0028 385.667 56.0359 -34.6872 -173.369 327.973 -252.552 -1343.66 PRESSAVG: 399900 779.266 -178.89 98.0121 -178.89 318.186 111.268 79.1437 107.259 -1104.15 GPRESSAVG: 399900 785.293 -180.658 96.5462 -181.283 324.465 119.324 87.8913 113.536 -1100.61 ENERGY: 399900 6271.8568 12060.9295 5115.3735 235.2697 -113505.2967 1217.1474 3.2846 0.0000 35323.6344 -53277.8008 309.4837 -88601.4352 -53088.8561 308.7570 -12405.2840 -258.6589 455321.9592 -2.2319 3.0480 SMDTITLE: TS CURRENT_POSITION FORCE SMD 400000 -11.5789 -12.4577 4.6253 0 0 -225.619 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 400000 -11358.5 -344.858 210.018 -344.858 -11804.2 219.026 189.991 222.021 -13515.6 GPRESSURE: 400000 502.957 -309.277 205.508 -258.763 399.387 -68.6859 71.3679 101.304 -1535.31 PRESSAVG: 400000 788.701 -247.637 62.3741 -247.637 463.807 51.3852 42.3871 48.4216 -1227.42 GPRESSAVG: 400000 791.992 -236.666 61.1089 -253.584 460.506 43.9176 36.6081 43.4043 -1217.46 TIMING: 400000 CPU: 9284.26, 0.0232693/step Wall: 9284.26, 0.0232693/step, 36.1967 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 6442.4875 12301.2308 5154.6153 247.4148 -113681.0543 1241.5381 4.0849 0.0000 34998.2003 -53291.4827 306.6325 -88289.6829 -53113.1676 308.5633 -12226.0927 -210.9892 455144.4442 8.3613 11.6781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES SMD 400100 -11.115 -12.4096 4.21927 0 0 -197.478 PRESSURE: 400100 -11413.3 20.8015 203.422 20.8015 -12140.4 -92.2135 197.684 -87.0237 -13490.1 GPRESSURE: 400100 610.522 18.5976 80.4288 -125.622 196.9 -4.65155 -9.41262 7.63854 -1223.06 PRESSAVG: 400100 770.087 -233.412 101.03 -233.412 466.419 163.141 87.6795 167.636 -1237.89 GPRESSAVG: 400100 777.37 -233.156 96.6711 -225.566 477.569 170.57 82.0471 165.511 -1250.2 ENERGY: 400100 6323.4137 12165.9191 5164.0949 247.4423 -113710.1696 1236.3816 3.0759 0.0000 35391.3773 -53178.4648 310.0772 -88569.8421 -52991.9088 309.2132 -12347.9526 -138.5455 454746.5084 -0.4617 1.5813 SMD 400200 -10.7373 -12.7782 4.21957 0 0 -197.568 PRESSURE: 400200 -11930.6 -265.887 176.314 -265.887 -11953.5 11.8057 158.815 9.77149 -13289.3 GPRESSURE: 400200 598.668 -10.951 62.8269 -19.2542 284.076 -77.0439 -124.772 -37.9819 -1134.63 PRESSAVG: 400200 745.771 -180.149 42.7081 -180.149 481.099 -26.8657 35.0855 -25.5589 -1261.57 GPRESSAVG: 400200 744.973 -186.528 57.1393 -185.016 471.298 -35.8327 35.9476 -21.7137 -1255.89 ENERGY: 400200 6319.7861 12356.3003 5122.1148 226.9805 -113609.9526 1135.1630 2.9867 0.0000 35307.6558 -53138.9654 309.3437 -88446.6213 -52956.6114 309.8970 -12391.1336 -83.9605 454814.6424 -11.5671 -13.2068 LDB: ============= START OF LOAD BALANCING ============== 9333.28 LDB: ============== END OF LOAD BALANCING =============== 9333.28 SMD 400300 -11.2317 -12.8214 4.22672 0 0 -198.135 PRESSURE: 400300 -11800.2 27.3523 176.385 27.3523 -11980.1 41.2133 153.762 47.385 -12772.7 GPRESSURE: 400300 780.63 59.0615 -1.51966 57.2572 401.131 -64.7842 -133.242 80.4974 -674.117 PRESSAVG: 400300 756.829 -121.421 18.52 -121.421 441.747 103.975 -1.75293 105.606 -1211.8 GPRESSAVG: 400300 749.199 -121.974 15.9194 -122.304 436.84 106.643 -4.30164 105.31 -1208.12 ENERGY: 400300 6410.1777 12094.8841 5098.5032 244.6654 -113713.0572 1233.4686 2.7367 0.0000 35478.8765 -53149.7450 310.8438 -88628.6215 -52961.7781 309.8095 -12184.3178 169.2147 454350.8497 -4.4088 -7.3605 LDB: ============= START OF LOAD BALANCING ============== 9335.61 LDB: TIME 9335.61 LOAD: AVG 1.52861 MAX 1.57742 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2479 LDB: TIME 9335.61 LOAD: AVG 1.52861 MAX 1.57742 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2479 LDB: ============== END OF LOAD BALANCING =============== 9335.61 SMD 400400 -11.5086 -13.3995 4.46522 0 0 -214.775 PRESSURE: 400400 -11945.2 -253.255 282.824 -253.255 -12158 70.6027 271.916 73.0302 -13250.2 GPRESSURE: 400400 267.274 -166.726 -10.2939 -84.9987 178.795 -173.087 145.877 4.37699 -1163.37 PRESSAVG: 400400 694.953 -87.8407 60.2048 -87.8407 463.782 101.114 40.8487 106.174 -1103.13 GPRESSAVG: 400400 700.552 -92.1889 56.2325 -84.1089 461.808 105.18 45.9842 106.997 -1109.53 ENERGY: 400400 6371.2119 12231.3668 5091.3131 255.8404 -113674.9106 1280.7178 2.5206 0.0000 35269.8281 -53172.1120 309.0123 -88441.9401 -52984.9724 310.1016 -12451.1339 -239.0993 455577.0151 18.5361 17.6116 SMD 400500 -11.2654 -13.4473 4.22411 0 0 -198.093 PRESSURE: 400500 -10919.3 -408.875 -181.01 -408.875 -11526 108.44 -191.308 106.777 -13373.3 GPRESSURE: 400500 1159.68 -163.664 36.7191 -164.587 820.141 26.2495 -59.986 -68.1613 -785.26 PRESSAVG: 400500 793.101 -175.707 33.9717 -175.707 425.047 55.6798 24.611 55.9816 -1181.12 GPRESSAVG: 400500 790.539 -175.878 34.1305 -169.625 432.775 49.1992 43.8458 47.5816 -1181.03 ENERGY: 400500 6340.4832 12268.4096 5067.0911 252.4473 -113902.5560 1398.0473 2.9486 0.0000 35344.8646 -53228.2644 309.6697 -88573.1289 -53034.9738 309.6118 -11939.5423 398.1878 454691.9339 12.3443 14.0955 SMD 400600 -11.8219 -13.294 4.57628 0 0 -222.63 PRESSURE: 400600 -11473.8 -48.7218 177.932 -48.7218 -11749.2 62.3775 159.994 67.9598 -13336.9 GPRESSURE: 400600 801.433 -148.513 245.665 -25.9865 356.914 75.849 197.392 -42.4437 -966.064 PRESSAVG: 400600 715.913 -195.615 20.4134 -195.615 437.343 85.517 7.32079 85.2935 -1175.98 GPRESSAVG: 400600 710.652 -194.233 28.1355 -210.312 441.298 92.376 -6.44849 90.309 -1175.5 ENERGY: 400600 6289.8981 12322.8953 5111.4115 266.9559 -113806.4191 1315.2186 3.4377 0.0000 35349.9341 -53146.6677 309.7141 -88496.6019 -52953.9214 309.6917 -12186.6210 64.0943 455259.4471 -7.5733 -7.8502 SMD 400700 -12.2962 -13.1175 4.82678 0 0 -240.104 PRESSURE: 400700 -11652.4 -424.167 -224.963 -424.167 -12176.4 -222.947 -251.138 -223.532 -13755.9 GPRESSURE: 400700 646.67 -245.791 78.5075 -311.366 318.334 -111.546 103.379 -123.953 -1624.02 PRESSAVG: 400700 688.859 -160.396 88.073 -160.396 502.375 -5.2397 66.7288 -3.01294 -1189.01 GPRESSAVG: 400700 688.341 -159.79 82.469 -158.65 497.209 -2.97151 59.0507 -3.45225 -1187.05 ENERGY: 400700 6427.0626 12254.1322 5095.5793 257.7740 -113893.4383 1334.8959 3.1870 0.0000 35396.3159 -53124.4914 310.1205 -88520.8073 -52936.0620 309.8489 -12528.2145 -219.6705 454971.6568 0.7414 -0.5003 SMD 400800 -12.2194 -12.7821 4.82504 0 0 -240.053 PRESSURE: 400800 -11441.1 -266.07 -287.128 -266.07 -11776.5 128.785 -310.712 133.884 -13251 GPRESSURE: 400800 678.854 -132.77 -215.817 -176.307 736.748 296.632 -140.086 119.61 -1044.29 PRESSAVG: 400800 647.094 -138.716 -45.244 -138.716 474.107 24.0062 -71.043 24.5986 -1075.71 GPRESSAVG: 400800 648.432 -133.541 -40.8803 -130.205 478.051 20.7447 -68.1653 35.4573 -1076.37 ENERGY: 400800 6326.8573 12361.6069 5065.7556 240.9030 -113661.2081 1196.5681 2.9740 0.0000 35202.1699 -53264.3733 308.4195 -88466.5432 -53079.9058 309.1357 -12156.1889 123.7719 454477.3960 15.1643 16.7034 SMD 400900 -11.6915 -12.5912 4.50521 0 0 -217.9 PRESSURE: 400900 -11203.3 84.14 -131.531 84.14 -12146.3 -216.435 -149.258 -204.268 -13061.9 GPRESSURE: 400900 855.687 87.5091 -114.286 73.1947 688.642 -47.541 -20.9678 -108.581 -940.739 PRESSAVG: 400900 649.231 -149.902 2.26101 -149.902 464.854 14.283 -17.7348 22.3361 -1121.61 GPRESSAVG: 400900 641.211 -147.3 -5.40108 -156.384 463.632 16.1452 -20.8828 17.3302 -1122.06 ENERGY: 400900 6376.8255 12373.7064 5046.5358 240.1497 -114029.6978 1583.8525 2.0226 0.0000 35193.3244 -53213.2809 308.3420 -88406.6053 -53034.6608 309.5239 -12137.1445 201.1966 454234.0071 -2.5072 -5.7403 SMD 401000 -11.395 -13.0296 4.45097 0 0 -214.202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 401000 -10920.3 -134.568 -99.8327 -134.568 -11470.6 -8.76415 -107.834 1.74078 -12761.5 GPRESSURE: 401000 1076.45 13.9647 -28.5182 14.945 1059.76 25.6808 -8.509 -130.445 -600.643 PRESSAVG: 401000 632.79 -84.9434 -101.941 -84.9434 478.241 -47.7866 -113.137 -35.7048 -1112.61 GPRESSAVG: 401000 637.564 -87.3046 -104.509 -88.079 467.704 -53.8403 -102.778 -34.603 -1117.28 TIMING: 401000 CPU: 9307.46, 0.0231932/step Wall: 9307.46, 0.0231932/step, 36.0719 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 401000 6378.2538 12252.6095 5042.0919 262.1604 -113792.4169 1290.8328 1.5118 0.0000 35238.8352 -53326.1215 308.7408 -88564.9567 -53141.8919 309.3382 -11717.4953 511.8577 454993.7699 -0.5262 -4.0027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 401000 WRITING COORDINATES TO DCD FILE AT STEP 401000 WRITING COORDINATES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART VELOCITIES SMD 401100 -11.6762 -13.2176 4.57087 0 0 -222.601 PRESSURE: 401100 -11430.8 81.8587 6.91794 81.8587 -11972.7 -650.958 -11.902 -643.133 -13300.3 GPRESSURE: 401100 714.969 159.846 -7.77708 242.183 408.427 -407.313 -89.8141 -299.523 -1315.43 PRESSAVG: 401100 634.837 75.2126 53.646 75.2126 549.102 -44.9572 41.6016 -34.8543 -1123 GPRESSAVG: 401100 641.579 73.4759 61.8679 79.337 554.296 -43.9051 32.0186 -39.7078 -1119.88 ENERGY: 401100 6288.3366 12178.7575 5100.8971 261.3673 -113787.0629 1320.2992 1.8064 0.0000 35259.2521 -53376.3467 308.9196 -88635.5988 -53188.5166 308.2487 -12234.5943 -64.0101 454759.2174 20.3129 25.3321 SMD 401200 -11.6214 -13.0328 4.48952 0 0 -217.019 PRESSURE: 401200 -12035.1 261.178 373.812 261.178 -11967.8 -87.6812 360.281 -78.0309 -13950.3 GPRESSURE: 401200 95.8932 384.745 344.827 367.881 -16.9348 -46.5262 297.713 45.0346 -2012.37 PRESSAVG: 401200 579.383 76.0389 -10.7474 76.0389 620.91 -48.0762 -27.7063 -40.2427 -1208.17 GPRESSAVG: 401200 575.07 74.0083 -11.5976 73.6078 622.127 -43.004 -21.952 -38.8511 -1204.11 ENERGY: 401200 6496.3660 12299.9730 5107.8356 233.0774 -113615.8491 1094.1539 1.3925 0.0000 35023.2456 -53359.8051 306.8519 -88383.0507 -53176.7023 308.4988 -12651.0884 -644.4698 455694.8713 -2.6243 -2.3027 SMD 401300 -11.844 -13.3528 4.74967 0 0 -235.163 PRESSURE: 401300 -11781.8 292.017 -142.076 292.017 -12064.3 -396.727 -155.075 -382.916 -13541.7 GPRESSURE: 401300 401.684 179.218 -200.128 302.097 97.4923 -126.915 -242.789 -151.645 -1591.77 PRESSAVG: 401300 589.697 32.7899 7.47534 32.7899 479.486 -102.6 -4.74695 -89.702 -1098.76 GPRESSAVG: 401300 597.589 29.3619 13.5717 23.9832 478.376 -116.148 -1.76499 -83.3457 -1101.99 ENERGY: 401300 6423.1181 12240.7521 5060.4331 258.0989 -113421.1305 982.6283 1.7418 0.0000 35040.6220 -53413.7362 307.0041 -88454.3582 -53235.5093 308.3675 -12462.5760 -364.1973 455715.9617 -9.8598 -8.6740 SMD 401400 -11.5571 -13.2714 4.53987 0 0 -220.656 PRESSURE: 401400 -11613.2 187.304 286.349 187.304 -11726 -459.565 275.015 -452.081 -13227.1 GPRESSURE: 401400 714.836 236.774 242.55 -66.0725 535.804 -33.6123 -82.5677 -341.513 -1244.63 PRESSAVG: 401400 548.91 69.2877 -38.1473 69.2877 389.789 -108.497 -52.0655 -96.7034 -1005.63 GPRESSAVG: 401400 543.18 78.9616 -44.8611 68.0637 390.397 -96.3882 -66.3292 -106.04 -991.94 ENERGY: 401400 6328.3348 12330.4862 5048.3402 244.9594 -113767.8159 1256.6875 1.6065 0.0000 35115.0265 -53442.3748 307.6560 -88557.4013 -53251.5578 308.6180 -12188.7608 2.0033 454431.1572 -22.3109 -19.4545 SMD 401500 -11.3856 -13.2742 4.16025 0 0 -194.35 PRESSURE: 401500 -11785.2 111.383 -123.951 111.383 -11797.9 -221.951 -131.729 -231.666 -12542.7 GPRESSURE: 401500 746.008 81.6961 4.11532 158.839 730.118 -54.6469 29.6167 -27.1111 -765.416 PRESSAVG: 401500 568.111 91.2265 10.1336 91.2265 501.526 -163.204 2.07006 -163.015 -1062.04 GPRESSAVG: 401500 568.825 83.1275 13.8801 106.232 506.363 -158.826 8.53891 -152.513 -1070.19 ENERGY: 401500 6339.3634 12092.6994 5114.0568 241.1409 -113759.8244 1404.3678 1.3775 0.0000 35083.4972 -53483.3214 307.3798 -88566.8186 -53290.8822 307.4649 -12041.9466 236.9031 454424.2778 2.5336 1.6661 SMD 401600 -11.8051 -12.8936 4.78651 0 0 -237.932 PRESSURE: 401600 -11192.8 -29.2071 62.1861 -29.2071 -11835.1 -0.026761 57.4301 -8.55068 -13419.8 GPRESSURE: 401600 782.953 -5.98055 128.363 -100.737 603.311 15.2925 83.873 261.018 -1277.51 PRESSAVG: 401600 678.981 79.7019 -61.3473 79.7019 419.592 -42.2588 -66.4664 -50.9888 -1072.5 GPRESSAVG: 401600 672.204 90.043 -57.1462 65.5879 421.6 -52.3654 -56.8363 -53.7932 -1073.58 ENERGY: 401600 6372.2321 12185.2013 5083.4784 233.4121 -113524.5329 1115.8002 1.2722 0.0000 35062.3143 -53470.8223 307.1942 -88533.1366 -53284.5844 308.2521 -12149.2614 36.2531 455396.1131 8.6892 6.7407 SMD 401700 -11.6331 -12.3464 4.81248 0 0 -239.805 PRESSURE: 401700 -11734.2 155.845 -50.524 155.845 -11994.3 0.408437 -62.8743 -1.0665 -13862.6 GPRESSURE: 401700 551.127 67.2695 120.409 -90.6566 505.574 9.39082 -14.5346 226.92 -1332.86 PRESSAVG: 401700 697.739 91.0457 -54.9258 91.0457 483.091 41.4753 -62.1898 39.4172 -1215.6 GPRESSAVG: 401700 702.738 79.1125 -61.4827 96.219 484.789 40.4883 -63.0651 37.4854 -1211.93 ENERGY: 401700 6385.0435 12153.4095 5080.9087 252.1133 -113756.4276 1395.4260 1.2335 0.0000 35057.4795 -53430.8136 307.1518 -88488.2931 -53244.7574 308.2066 -12530.3452 -92.0532 454997.5879 -11.5888 -8.1350 SMD 401800 -10.9618 -12.0625 5.09992 0 0 -259.846 PRESSURE: 401800 -11603.4 60.45 -88.2184 60.45 -11549.4 111.944 -107.258 109.465 -13303.4 GPRESSURE: 401800 847.286 -140.177 -108.087 -46.8989 841.751 253.334 -78.7627 109.057 -1063.66 PRESSAVG: 401800 672.075 -42.1068 80.8081 -42.1068 562.514 2.90787 64.0289 -0.191038 -1168.83 GPRESSAVG: 401800 672.669 -41.8369 85.6745 -38.1096 561.328 7.09724 58.4619 -6.65729 -1171.4 ENERGY: 401800 6363.8069 12254.2570 5053.2820 254.1763 -113753.6515 1414.3610 2.1197 0.0000 35043.1383 -53368.5103 307.0262 -88411.6486 -53185.6897 307.5520 -12152.0477 208.4574 455094.8550 21.9207 20.8661 SMD 401900 -10.966 -12.4763 4.94619 0 0 -249.235 PRESSURE: 401900 -12216.2 -241.268 86.6861 -241.268 -11614.8 148.748 68.8443 153.682 -13242 GPRESSURE: 401900 235.481 -109.54 222.293 -238.9 593.139 165.411 221.399 366.681 -1177.53 PRESSAVG: 401900 590.468 -37.6245 32.5946 -37.6245 626.788 -60.2367 14.2111 -59.1605 -1184.48 GPRESSAVG: 401900 589.042 -33.3872 19.5844 -32.0531 624.507 -59.8621 22.5876 -56.1996 -1191.76 ENERGY: 401900 6397.8694 12175.8735 5032.6209 261.5021 -113409.6057 1245.3018 1.8035 0.0000 35042.2425 -53252.3921 307.0183 -88294.6346 -53068.2133 308.0836 -12357.6395 -116.3025 455662.3843 10.9239 7.2638 SMD 402000 -11.5406 -12.5532 4.64639 0 0 -228.474 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 402000 -11717.8 89.2033 53.0258 89.2033 -11267.7 11.2762 38.5212 7.01889 -12945.2 GPRESSURE: 402000 662.962 73.1898 329.589 77.5826 977.376 -120.706 198.42 -72.6203 -1055.02 PRESSAVG: 402000 531.596 -23.2652 2.41678 -23.2652 555.813 2.54751 -10.1189 5.06954 -1089.91 GPRESSAVG: 402000 529.161 -16.9008 3.81744 -26.3131 561.045 -0.471282 -8.01641 4.13086 -1084.44 TIMING: 402000 CPU: 9330.86, 0.0234078/step Wall: 9330.86, 0.0234078/step, 36.3992 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 402000 6341.3392 12281.4614 5070.3587 254.3435 -113989.6616 1463.5922 1.9958 0.0000 35351.9988 -53224.5720 309.7322 -88576.5708 -53044.4227 309.1434 -11976.8671 195.1059 455347.2297 -0.8332 1.9232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 402000 WRITING COORDINATES TO DCD FILE AT STEP 402000 WRITING COORDINATES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART VELOCITIES SMD 402100 -11.4389 -12.5276 4.62009 0 0 -226.716 PRESSURE: 402100 -12091.8 -572.191 -229.41 -572.191 -12247.8 48.5559 -244.158 48.6537 -13686.7 GPRESSURE: 402100 382.958 -362.904 87.2343 -412.116 102.748 106.105 -74.6386 16.8523 -1817.82 PRESSAVG: 402100 617.787 60.7903 54.8737 60.7903 631.653 8.10311 41.7568 5.63866 -1149.21 GPRESSAVG: 402100 626.168 46.1233 63.4158 61.3655 622.701 3.40516 34.7353 7.00836 -1147.88 ENERGY: 402100 6406.0450 12239.7653 5071.1685 256.2630 -113559.6781 1118.2817 1.5173 0.0000 35326.3626 -53140.2749 309.5076 -88466.6374 -52957.0266 309.0515 -12675.4168 -444.0379 455707.3188 33.4103 33.6643 SMD 402200 -11.4708 -13.1655 4.60469 0 0 -225.716 PRESSURE: 402200 -11730.6 61.1608 -188.68 61.1608 -12102.1 -244.52 -194.907 -248.133 -13587 GPRESSURE: 402200 513.744 39.279 -85.5238 182.674 243.407 -274.504 -163.08 -232.524 -1116.13 PRESSAVG: 402200 516.74 -23.3179 -20.2363 -23.3179 574.798 -108.682 -31.6169 -112.872 -1175.3 GPRESSAVG: 402200 504.244 -9.26003 -21.62 -24.8248 577.015 -110.475 -25.3998 -114.63 -1174.18 ENERGY: 402200 6397.8202 12256.9367 5139.8068 246.2955 -113437.1927 1127.2187 0.8777 0.0000 35161.6574 -53106.5796 308.0646 -88268.2370 -52921.3150 309.7515 -12473.2139 -119.6603 455112.2086 -27.9205 -30.9742 SMD 402300 -11.6466 -13.3121 4.41074 0 0 -212.31 PRESSURE: 402300 -11802 88.3027 -81.0077 88.3027 -11947 -245.022 -89.2183 -242.438 -12993.7 GPRESSURE: 402300 458.432 184.547 -76.4303 -11.174 621.902 -160.612 -51.1887 -140.388 -739.247 PRESSAVG: 402300 541.121 50.9133 79.5368 50.9133 500.871 -40.3305 73.3383 -39.4074 -1101.54 GPRESSAVG: 402300 550.248 58.9493 82.2043 46.6466 499.034 -33.9534 55.1007 -39.1308 -1107.45 ENERGY: 402300 6385.3162 12269.7420 5019.7324 247.5249 -113465.1974 1153.8408 0.6062 0.0000 35303.0561 -53085.3788 309.3034 -88388.4349 -52900.2240 308.5650 -12247.5772 113.6958 454864.6102 -19.8507 -19.3900 SMD 402400 -11.4547 -13.1216 4.81442 0 0 -240.426 PRESSURE: 402400 -11550.7 47.2955 -115.943 47.2955 -11955.6 304.358 -129.994 308.849 -13408.7 GPRESSURE: 402400 378.842 48.1947 -69.1892 -108.881 402.819 136.889 25.9814 129.672 -1568.78 PRESSAVG: 402400 568.797 54.7983 -0.90951 54.7983 529.423 -52.8287 -13.1484 -51.9747 -1065.44 GPRESSAVG: 402400 565.791 43.1842 -6.28732 59.2837 531.593 -52.3173 -1.7678 -44.2743 -1068.79 ENERGY: 402400 6351.7905 12353.3058 5119.6911 236.8951 -113385.6630 1102.8117 1.0786 0.0000 35130.6935 -53089.3967 307.7933 -88220.0902 -52904.3954 309.5554 -12305.0133 -262.3747 455571.3006 10.9262 9.5311 SMD 402500 -11.6631 -12.8084 4.44866 0 0 -215.084 PRESSURE: 402500 -12170.4 -194.058 -182.238 -194.058 -11808.7 -65.9103 -195.461 -61.7495 -13107.4 GPRESSURE: 402500 319.785 -227.306 -67.1613 53.6631 454.993 3.51109 -130.895 -341.268 -1155.2 PRESSAVG: 402500 719.926 -68.4563 -11.0776 -68.4563 442.153 -56.5177 -25.5982 -48.0163 -1102.88 GPRESSAVG: 402500 722.01 -70.0028 -15.0555 -67.1789 448.776 -55.0422 -20.4046 -48.6627 -1105.5 ENERGY: 402500 6429.2805 12165.1373 5053.7600 243.0464 -113546.2156 1291.7748 1.0693 0.0000 35276.8790 -53085.2685 309.0741 -88362.1475 -52894.8134 309.0433 -12362.1728 -126.8086 455374.5428 19.7332 21.7613 SMD 402600 -11.2717 -12.8666 4.77538 0 0 -237.853 PRESSURE: 402600 -12118.3 -259.267 204.858 -259.267 -11767.3 -425.719 190.459 -427.028 -12913.1 GPRESSURE: 402600 518.905 -266.219 255.4 -133.991 466.899 -394.541 153.922 -344.826 -913.987 PRESSAVG: 402600 544.933 -42.7505 10.7555 -42.7505 491.124 -221.471 -3.15854 -224.011 -1035.07 GPRESSAVG: 402600 552.374 -43.6601 16.1029 -42.414 486.933 -221.449 -5.0457 -225.683 -1030.8 ENERGY: 402600 6404.6858 12226.7815 4982.1860 235.5871 -113615.3948 1344.7937 1.6351 0.0000 35274.3132 -53145.4125 309.0516 -88419.7258 -52959.2801 309.3036 -12266.2443 23.9391 454841.7590 0.3283 2.8356 SMD 402700 -11.5585 -12.8247 4.65161 0 0 -229.323 PRESSURE: 402700 -11877.2 222.074 58.9044 222.074 -11161.8 77.4163 41.3583 75.3088 -12476.9 GPRESSURE: 402700 861.874 197.659 -40.8653 183.482 1073.18 182.272 -8.69819 49.276 -549.965 PRESSAVG: 402700 610.494 -61.3964 16.227 -61.3964 508.498 -142.389 -1.41345 -143.887 -1165.88 GPRESSAVG: 402700 608.404 -56.759 10.9975 -68.6604 501.704 -136.264 -13.1221 -154.286 -1160.51 ENERGY: 402700 6344.0183 12245.9048 5039.8113 245.1545 -113589.2326 1321.1682 2.4368 0.0000 35246.7602 -53143.9785 308.8102 -88390.7387 -52957.2112 309.8250 -11838.6421 461.6948 454865.8074 -15.6306 -16.8017 SMD 402800 -11.2722 -12.3864 4.91522 0 0 -247.708 PRESSURE: 402800 -11908.9 341.919 -26.9005 341.919 -12218.3 101.364 -33.0606 100.974 -13599.3 GPRESSURE: 402800 188.034 246.1 -163.81 215.641 124.457 270.819 74.9811 205.654 -1548.47 PRESSAVG: 402800 639.481 10.5135 6.71274 10.5135 628.525 -117.873 -3.13861 -118.438 -1156.02 GPRESSAVG: 402800 628.491 7.56495 20.4823 5.60432 628.739 -126.852 -6.99101 -105.521 -1158.38 ENERGY: 402800 6405.0101 12312.9297 5029.1318 240.7205 -113559.0990 1160.0838 1.2980 0.0000 35148.9944 -53260.9307 307.9536 -88409.9251 -53071.4158 308.6602 -12575.4764 -411.9917 455729.3787 37.3276 32.9481 SMD 402900 -11.2059 -12.5493 4.58255 0 0 -224.664 PRESSURE: 402900 -11770.1 295.675 11.1372 295.675 -12193.4 -257.325 1.80747 -258.941 -13529.3 GPRESSURE: 402900 526.83 -96.9003 70.8268 42.817 123.929 -219.394 -28.6578 -75.691 -1715.94 PRESSAVG: 402900 708.068 -47.3094 111.445 -47.3094 602.916 -20.9693 106.998 -19.9191 -1271.07 GPRESSAVG: 402900 713.466 -51.0482 96.575 -40.8032 607.184 -16.8024 118.176 -26.9649 -1273.38 ENERGY: 402900 6484.4129 12341.9954 5096.8380 230.1442 -113543.3772 1156.9324 1.2129 0.0000 34962.2586 -53269.5829 306.3176 -88231.8415 -53088.9744 308.3110 -12497.5976 -355.0595 455883.5203 13.3045 15.7560 SMD 403000 -11.2281 -12.9543 5.0689 0 0 -258.524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 403000 -11663.4 -35.2012 160.097 -35.2012 -11069.2 -209.703 148.752 -216.279 -13247.9 GPRESSURE: 403000 969.121 -62.6565 90.0043 -147.645 1245.54 -142.991 -53.8117 -59.9826 -1196.85 PRESSAVG: 403000 700.26 -81.8296 63.3873 -81.8296 509.511 -63.5278 51.8729 -66.767 -1257.26 GPRESSAVG: 403000 703.205 -79.3842 66.7112 -74.5013 506.757 -69.1272 43.8054 -63.9295 -1248.48 TIMING: 403000 CPU: 9354.17, 0.0233104/step Wall: 9354.17, 0.0233104/step, 36.2412 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 403000 6398.6798 12254.2067 5072.6961 242.6004 -113611.0116 1134.7005 1.6274 0.0000 35299.1317 -53207.3690 309.2690 -88506.5007 -53023.7203 309.5830 -11993.4826 339.2703 453344.8651 -15.8298 -12.8380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 403000 WRITING COORDINATES TO DCD FILE AT STEP 403000 WRITING COORDINATES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART VELOCITIES SMD 403100 -11.8483 -12.6649 5.04553 0 0 -256.97 PRESSURE: 403100 -11438.9 -409.037 320.216 -409.037 -11628.8 119.563 316.227 102.692 -13192.4 GPRESSURE: 403100 665.337 -319.686 -55.4384 -146.138 492.468 128.478 -24.6318 92.7314 -1242.62 PRESSAVG: 403100 729.768 -87.0795 164.975 -87.0795 559.232 39.3517 157.163 27.1726 -1299.1 GPRESSAVG: 403100 724.307 -77.6767 158.247 -96.9164 553.862 39.1812 160.205 23.2959 -1294.99 ENERGY: 403100 6389.0996 12173.9454 5134.0379 229.1779 -113641.4699 1138.6433 2.1235 0.0000 35327.0064 -53247.4359 309.5133 -88574.4423 -53061.7562 309.5124 -12086.6987 -28.2723 453965.6304 -3.3669 -5.6055 SMD 403200 -11.483 -12.034 4.5347 0 0 -221.547 PRESSURE: 403200 -11697.2 -397.374 106.092 -397.374 -11969.9 373.952 105.09 352.9 -13246.8 GPRESSURE: 403200 480.676 -274.877 -35.537 -170.54 370.327 248.902 203.367 241.385 -1122.09 PRESSAVG: 403200 725.643 -136.095 148.948 -136.095 563.272 52.4747 146.906 30.3704 -1302.45 GPRESSAVG: 403200 732.706 -137.924 152.525 -130.861 570.533 53.4707 154.315 29.9324 -1312.11 ENERGY: 403200 6393.7274 12364.7862 5081.0627 235.6649 -113417.6460 988.3706 2.2115 0.0000 35192.4221 -53159.4005 308.3341 -88351.8226 -52981.5473 309.2897 -12304.6153 -90.3625 454510.9733 -4.5123 -2.9573 SMD 403300 -10.9608 -12.4065 4.1767 0 0 -196.743 PRESSURE: 403300 -11812.3 -723.338 -214.918 -723.338 -12193.8 145.298 -215.687 132.155 -13424.2 GPRESSURE: 403300 617.291 -268.959 -163.516 -453.487 -55.7801 177.551 -283.821 59.9267 -1187.67 PRESSAVG: 403300 601.047 -196.912 0.614027 -196.912 450.054 5.83228 -0.163424 -11.6448 -1036.14 GPRESSAVG: 403300 603.135 -197.287 8.62466 -191.804 455.968 7.68059 -8.75834 -9.59476 -1034.26 ENERGY: 403300 6492.3689 12217.7547 5069.9633 227.0737 -113741.5692 1262.5690 2.2659 0.0000 35217.5958 -53251.9780 308.5547 -88469.5738 -53067.3243 309.6621 -12476.7446 -208.7186 454261.1755 4.9854 8.2814 SMD 403400 -11.0004 -12.3741 4.54458 0 0 -222.373 PRESSURE: 403400 -11738.1 31.0177 -222.237 31.0177 -11451.2 -41.2968 -215.133 -57.9259 -13304.5 GPRESSURE: 403400 658.413 30.7098 -197.178 19.8243 789.773 20.4844 -278.468 97.1247 -989.434 PRESSAVG: 403400 598.526 -209.788 68.961 -209.788 485.22 74.3983 68.9299 59.5592 -1124.37 GPRESSAVG: 403400 597.276 -212.552 70.7259 -217.54 473.083 71.5105 63.6508 63.7372 -1118.56 ENERGY: 403400 6359.8823 12316.4712 5008.7588 250.1359 -113649.5905 1278.4429 1.7523 0.0000 35251.6675 -53182.4797 308.8532 -88434.1471 -52998.4233 309.3469 -12164.6084 152.9173 454259.7986 -13.5404 -16.0681 SMD 403500 -11.3923 -12.478 4.58246 0 0 -225.074 PRESSURE: 403500 -11710 -350.295 82.2869 -350.295 -11758.2 -64.6893 78.5707 -77.7182 -13456.1 GPRESSURE: 403500 803.435 -354.758 200.52 -267.071 674.61 -3.27967 121.497 0.152345 -1147.18 PRESSAVG: 403500 582.493 -222.484 11.8017 -222.484 494.197 -67.0355 11.603 -79.1984 -1165 GPRESSAVG: 403500 579.535 -220.832 9.10329 -219.055 501.762 -61.5778 15.6653 -82.0659 -1161.89 ENERGY: 403500 6248.6767 12402.1259 5079.2545 256.5411 -113652.5787 1333.3109 0.9454 0.0000 35193.5752 -53138.1491 308.3442 -88331.7242 -52947.5365 308.3413 -12308.1075 110.2885 454418.8269 -29.4375 -26.8636 SMD 403600 -11.32 -12.6877 4.78259 0 0 -239.049 PRESSURE: 403600 -12104.3 -282.277 -5.96419 -282.277 -12166.8 226.641 -7.61106 215.777 -14050.4 GPRESSURE: 403600 373.938 -105.952 -2.68766 -115.821 300.036 132.973 -55.8011 342.473 -1782.48 PRESSAVG: 403600 577.461 -190.055 75.4959 -190.055 547.705 -7.59144 74.5762 -18.3014 -1172.98 GPRESSAVG: 403600 573.348 -191.355 77.9594 -188.638 550.362 -8.96014 76.1718 -16.5811 -1181.03 ENERGY: 403600 6268.0926 12273.3540 5079.1169 241.8488 -113345.6029 1003.6911 0.9838 0.0000 35274.4073 -53204.1084 309.0524 -88478.5157 -53010.6205 308.7289 -12773.8534 -369.5025 454986.6529 -15.9392 -19.1051 SMD 403700 -11.3924 -12.3009 4.46137 0 0 -216.8 PRESSURE: 403700 -12240.3 -448.632 13.8082 -448.632 -11555.7 -52.1951 8.23132 -69.9721 -14371.8 GPRESSURE: 403700 315.335 -315.823 135.496 -436.804 480.365 56.5982 12.0668 5.36409 -1837.47 PRESSAVG: 403700 543.204 -177.492 31.9417 -177.492 700.278 -33.4434 27.4976 -42.9039 -1285.57 GPRESSAVG: 403700 551.28 -190.778 28.287 -176.148 687.14 -38.5012 29.7461 -40.0792 -1288.35 ENERGY: 403700 6359.0957 12399.5281 5096.3825 248.2747 -113602.3790 1084.8524 1.8153 0.0000 35214.7764 -53197.6539 308.5300 -88412.4303 -53012.3658 309.2619 -12722.5948 -347.2578 453493.4653 -14.0307 -16.6422 SMD 403800 -11.3006 -12.5388 4.74436 0 0 -236.531 PRESSURE: 403800 -11624.9 161.834 88.7562 161.834 -11606.6 306.669 86.2656 298.56 -13333.8 GPRESSURE: 403800 724.046 -13.8245 155.885 13.8706 466.83 268.138 236.297 252.854 -1158.87 PRESSAVG: 403800 641.504 -178.23 67.3474 -178.23 690.709 -113.857 62.0513 -131.408 -1271.23 GPRESSAVG: 403800 635.439 -165.462 65.5217 -194.318 692.516 -117.606 55.1732 -132.613 -1268.42 ENERGY: 403800 6286.9444 12315.2121 5096.4537 235.8413 -113315.1735 1089.3765 0.4919 0.0000 35114.8746 -53175.9790 307.6547 -88290.8536 -52985.0611 309.2407 -12188.4144 10.6682 454021.4136 20.3261 19.8450 SMD 403900 -11.4117 -12.5555 4.53519 0 0 -222.068 PRESSURE: 403900 -11242.5 -351.527 -46.0156 -351.527 -11160.5 -185.12 -45.401 -202.227 -13163.1 GPRESSURE: 403900 1047.78 -119.89 -68.7646 -478.821 820.33 -83.1236 -90.702 -2.93288 -1058.15 PRESSAVG: 403900 559.479 -113.433 27.8397 -113.433 535.617 -44.0759 25.852 -56.2788 -1126.15 GPRESSAVG: 403900 562.679 -116.99 25.1217 -115.059 533.847 -32.7719 31.4022 -57.9029 -1128.58 ENERGY: 403900 6335.1127 12172.1452 5071.8810 240.9025 -113576.2615 1311.8373 1.1015 0.0000 35137.3309 -53305.9504 307.8514 -88443.2812 -53125.5012 308.8786 -11855.3553 269.9874 453854.6836 -10.3514 -10.6852 SMD 404000 -11.2912 -12.405 4.32736 0 0 -207.697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 404000 -11395.9 -384.059 58.1241 -384.059 -11348 -262.739 57.1291 -275.687 -12983 GPRESSURE: 404000 995.107 -323.093 26.8817 -398.732 785.987 -94.041 -48.5589 -261.969 -1020.51 PRESSAVG: 404000 648.026 -190.659 72.4967 -190.659 595.086 35.7358 72.0813 23.9158 -1194.01 GPRESSAVG: 404000 637.925 -179.805 86.0748 -179.982 611.984 40.6077 66.8817 9.56445 -1196.18 TIMING: 404000 CPU: 9377.48, 0.0233074/step Wall: 9377.48, 0.0233074/step, 36.23 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 404000 6306.9693 12245.4163 5037.2596 255.0666 -113463.8195 1041.4728 0.7082 0.0000 35241.6885 -53335.2381 308.7658 -88576.9266 -53146.3796 308.7653 -11908.9748 253.5271 453545.2729 16.3687 17.9100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 404000 WRITING COORDINATES TO DCD FILE AT STEP 404000 WRITING COORDINATES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART VELOCITIES SMD 404100 -10.7966 -12.3847 4.08549 0 0 -190.962 PRESSURE: 404100 -12056.8 -217.893 -89.6651 -217.893 -11978.8 -229.716 -88.6132 -241.472 -13506.1 GPRESSURE: 404100 555.799 -289.148 -155.047 -65.4615 335.427 18.0837 16.3575 29.2255 -1543.85 PRESSAVG: 404100 584.192 -183.02 71.7193 -183.02 530.092 -5.63059 72.9765 -20.5433 -1142.65 GPRESSAVG: 404100 589.706 -191.356 60.1668 -171.503 526.768 -16.706 74.2474 -4.79621 -1144.83 ENERGY: 404100 6384.1977 12215.8507 5081.6105 236.6391 -113304.3819 986.6995 1.1401 0.0000 35034.6361 -53363.6083 306.9517 -88398.2444 -53186.4638 308.1317 -12513.8684 -217.5422 454743.4976 -9.4570 -9.4511 SMD 404200 -11.3813 -12.3572 4.4203 0 0 -214.294 PRESSURE: 404200 -12360.5 -50.7025 -221.63 -50.7025 -11726.6 118.113 -212.318 93.8632 -13154.9 GPRESSURE: 404200 319.901 -62.8515 -134.455 -68.165 807.648 92.3397 -43.4979 143.362 -1201.89 PRESSAVG: 404200 522.432 -41.8595 -42.5749 -41.8595 575.973 109.172 -35.9695 94.4476 -1111.16 GPRESSAVG: 404200 529.258 -42.2954 -39.2535 -48.1551 565.613 103.935 -25.8546 85.0148 -1109.54 ENERGY: 404200 6399.3440 12200.4451 5002.4894 234.6729 -113712.1742 1298.7601 2.2437 0.0000 35248.3963 -53325.8227 308.8245 -88574.2191 -53144.7957 308.0074 -12414.0004 -24.7788 454333.1296 -4.2517 -4.8887 LDB: ============= START OF LOAD BALANCING ============== 9426.56 LDB: ============== END OF LOAD BALANCING =============== 9426.56 SMD 404300 -11.7005 -12.5691 4.82024 0 0 -242.151 PRESSURE: 404300 -12029.3 -357.776 172.719 -357.776 -11887.7 -382.85 172.508 -393.855 -13189.3 GPRESSURE: 404300 267.192 -276.677 0.997202 -344.343 759.743 -220.032 246.382 -81.5371 -1019.55 PRESSAVG: 404300 544.607 -178.124 20.5506 -178.124 632.374 34.0941 22.6211 14.6593 -1170.03 GPRESSAVG: 404300 537.199 -181.355 13.8963 -176.328 643.784 32.3207 21.0352 13.8518 -1170.04 ENERGY: 404300 6302.4281 12449.1390 5052.3536 250.6887 -113717.8213 1290.3915 0.8507 0.0000 35070.8090 -53301.1607 307.2686 -88371.9697 -53120.2702 308.9479 -12368.7683 2.4622 454777.9566 2.3179 3.6477 LDB: ============= START OF LOAD BALANCING ============== 9428.89 LDB: TIME 9428.89 LOAD: AVG 1.53265 MAX 1.58009 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25128 LDB: TIME 9428.89 LOAD: AVG 1.53265 MAX 1.58009 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25128 LDB: ============== END OF LOAD BALANCING =============== 9428.89 SMD 404400 -11.3477 -12.6093 4.5672 0 0 -224.639 PRESSURE: 404400 -11828.7 75.0898 -75.2061 75.0898 -12188 -312.469 -80.0302 -328.667 -13682 GPRESSURE: 404400 531.231 -185.353 -195.554 -110.901 451.255 -218.616 -185.821 -193.758 -1398.32 PRESSAVG: 404400 639.801 -64.711 -8.47856 -64.711 624.002 -110.125 -10.91 -121.592 -1206.34 GPRESSAVG: 404400 639.501 -69.9185 -1.76903 -73.3028 617.535 -94.1229 -10.6033 -130.213 -1196.62 ENERGY: 404400 6349.4240 12217.0544 5044.7675 251.9214 -113602.1664 1191.2636 1.3408 0.0000 35177.3336 -53369.0610 308.2019 -88546.3947 -53183.6956 309.1015 -12566.2333 -138.6105 454131.1788 19.1547 20.1395 SMD 404500 -11.4104 -12.4291 4.57603 0 0 -225.323 PRESSURE: 404500 -11260.6 71.162 -21.9092 71.162 -11797.4 367.372 -34.5254 353.05 -12980.8 GPRESSURE: 404500 1300.16 -139.954 90.8192 -63.9734 829.81 198.329 12.8986 193.159 -846.032 PRESSAVG: 404500 670.011 -154.823 -13.2811 -154.823 626.176 -60.7461 -21.6742 -77.6903 -1251.4 GPRESSAVG: 404500 668.977 -142.128 -7.78235 -153.285 623.524 -65.4733 -30.9169 -67.6749 -1256.29 ENERGY: 404500 6361.8818 12124.0987 5073.4773 260.5823 -113672.5012 1344.6332 2.2496 0.0000 35082.4039 -53423.1744 307.3702 -88505.5783 -53236.7883 308.2288 -12012.9152 427.9781 452801.8879 14.9284 12.0708 SMD 404600 -11.4484 -12.0769 4.57838 0 0 -225.555 PRESSURE: 404600 -11961.9 -525.779 -158.027 -525.779 -11511.9 -83.1033 -165.37 -101.194 -13235.3 GPRESSURE: 404600 198.937 -277.559 -99.1997 -255.578 726.731 -135.034 62.979 -113.292 -1273.17 PRESSAVG: 404600 721.86 -120.464 -49.6561 -120.464 432.303 69.1383 -61.5584 53.4337 -1165.38 GPRESSAVG: 404600 731.035 -119.958 -49.6784 -115.004 434.841 59.9606 -60.0155 54.271 -1172.74 ENERGY: 404600 6255.7377 12163.0526 5092.2610 236.8307 -113555.1102 1138.6718 2.0635 0.0000 35314.2693 -53352.2236 309.4017 -88666.4929 -53164.1093 308.4891 -12236.3507 -115.8334 454145.3820 -3.7385 -2.2874 SMD 404700 -11.0384 -12.057 4.64038 0 0 -229.932 PRESSURE: 404700 -10361 -516.072 -165.396 -516.072 -11392.4 -220.553 -174.584 -229.146 -13391.3 GPRESSURE: 404700 1542.95 -243.159 77.7918 -418.198 1114.32 -153.075 73.139 -235.573 -955.161 PRESSAVG: 404700 735.648 -231.402 -86.9802 -231.402 479.771 -57.9924 -93.148 -70.288 -1255.95 GPRESSAVG: 404700 724.373 -220.277 -92.6712 -239.091 469.977 -50.21 -87.6906 -72.2586 -1243.17 ENERGY: 404700 6358.6041 12116.8641 5037.6703 248.5799 -113632.6446 1417.7637 1.0092 0.0000 35197.7675 -53254.3858 308.3809 -88452.1533 -53072.1489 308.1034 -11714.8870 567.3684 452810.5277 -13.5094 -16.2741 SMD 404800 -10.5381 -12.6283 4.95615 0 0 -251.942 PRESSURE: 404800 -11997.9 -191.358 -234.962 -191.358 -11600.9 -351.112 -250.582 -360.081 -13610.4 GPRESSURE: 404800 339.507 -122.518 105.337 -12.8005 613.049 -183.612 184.493 -196.167 -1448.73 PRESSAVG: 404800 706.015 -174.612 -14.2341 -174.612 613.286 -48.8302 -24.7846 -60.2376 -1313.47 GPRESSAVG: 404800 713.742 -194.456 -11.5316 -172.199 608.414 -46.9176 -27.5265 -57.1264 -1318.27 ENERGY: 404800 6381.7663 12260.2016 5051.7722 261.0438 -113531.8399 1233.1123 1.6786 0.0000 35094.0254 -53248.2396 307.4720 -88342.2651 -53069.3958 308.0292 -12403.0690 -165.3905 453527.5036 1.9430 1.2961 SMD 404900 -11.1284 -12.509 4.5188 0 0 -221.624 PRESSURE: 404900 -11860.2 -506.813 -90.8616 -506.813 -11440.4 -37.5087 -98.6625 -49.683 -12970.8 GPRESSURE: 404900 743.522 -71.2249 -96.5781 -160.145 826.971 -117.747 -41.7201 261.155 -677.554 PRESSAVG: 404900 698.611 -118.863 66.6844 -118.863 572.585 -75.7558 53.8166 -87.4607 -1242.86 GPRESSAVG: 404900 698.765 -118.019 67.2397 -112.019 584.441 -73.7385 47.0288 -92.0197 -1244.44 ENERGY: 404900 6390.8306 12235.6638 5097.9572 236.2798 -113843.0384 1439.7345 1.2384 0.0000 35102.1787 -53339.1555 307.5435 -88441.3341 -53153.2172 308.2584 -12090.4620 297.6463 452495.2692 9.4446 12.9230 SMD 405000 -11.1504 -12.1055 4.45113 0 0 -216.992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 405000 -12031.9 -496.78 101.441 -496.78 -12065.3 316.128 100.87 310.105 -13386.1 GPRESSURE: 405000 359.962 -260.364 -21.7938 -67.8239 97.9967 167.329 157.1 250.791 -1239.1 PRESSAVG: 405000 657.184 -217.046 88.5072 -217.046 592.783 -75.9605 85.3146 -84.7571 -1242.75 GPRESSAVG: 405000 658.215 -216.576 89.0633 -213.035 587.626 -82.0815 90.1902 -77.9611 -1244.34 TIMING: 405000 CPU: 9400.7, 0.0232218/step Wall: 9400.7, 0.0232218/step, 36.0906 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 405000 6249.0751 12243.1602 5036.4220 241.6719 -113378.3520 983.8249 0.8963 0.0000 35118.6968 -53504.6047 307.6882 -88623.3015 -53310.6487 308.2970 -12494.4312 -260.3815 454105.5056 2.4061 0.5017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 WRITING COORDINATES TO DCD FILE AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES SMD 405100 -10.5255 -12.1246 4.33569 0 0 -209.041 PRESSURE: 405100 -11551.2 -156.481 73.3181 -156.481 -11838.6 14.5835 62.216 2.36129 -13029.7 GPRESSURE: 405100 773.82 -26.1932 278.625 -122.473 463.299 39.697 228.959 55.9137 -929.416 PRESSAVG: 405100 770.507 -159.995 8.43492 -159.995 580.996 -9.10374 2.63647 -17.1168 -1405.7 GPRESSAVG: 405100 761.164 -149.131 3.18831 -170.574 589.91 -11.6215 6.27157 -23.0087 -1403.56 ENERGY: 405100 6246.5996 12096.6162 5055.4369 247.9310 -113907.7195 1513.4734 1.4067 0.0000 35213.4960 -53532.7596 308.5188 -88746.2556 -53342.0849 307.7309 -12139.8472 102.5675 453523.4713 -18.0652 -17.4969 SMD 405200 -10.4894 -12.3001 4.44915 0 0 -216.993 PRESSURE: 405200 -11324.6 -163.664 -78.2447 -163.664 -11369.5 -12.2695 -93.7465 -15.7154 -13188.7 GPRESSURE: 405200 1079.66 -34.3329 -27.6694 -204.362 846.883 -40.7321 -2.84941 120.52 -958.617 PRESSAVG: 405200 762.954 -219.079 96.9321 -219.079 547.969 -39.4407 82.6685 -45.9403 -1233.06 GPRESSAVG: 405200 771.164 -227.325 99.6562 -217.327 549.266 -33.0068 74.1916 -48.7592 -1234.33 ENERGY: 405200 6371.8734 12194.3308 5072.6027 253.2562 -113813.3674 1222.3066 1.6446 0.0000 35180.2975 -53517.0555 308.2279 -88697.3530 -53333.2948 308.4412 -11960.9171 322.6437 454115.6253 25.9530 28.6990 SMD 405300 -11.3432 -12.3323 4.73044 0 0 -236.606 PRESSURE: 405300 -12221.7 13.8266 229.159 13.8266 -11801.1 -36.7293 220.158 -38.099 -13596 GPRESSURE: 405300 348.112 -2.67128 302.818 33.4904 421.227 -55.8725 268.174 -34.1218 -1288.91 PRESSAVG: 405300 593.949 -65.3191 65.8234 -65.3191 599.631 -136.493 52.508 -142.026 -1230.32 GPRESSAVG: 405300 591.395 -76.2876 68.8212 -57.4312 599.396 -137.726 68.6352 -132.914 -1225.87 ENERGY: 405300 6494.2953 12174.2368 5071.9654 241.1519 -113700.4070 1244.7825 0.9932 0.0000 34940.8823 -53532.0995 306.1303 -88472.9818 -53357.0446 307.8873 -12539.5896 -173.1907 455042.9101 -12.2477 -11.6941 SMD 405400 -11.5085 -12.4431 4.87585 0 0 -246.779 PRESSURE: 405400 -11635.3 -103.524 -106.095 -103.524 -11862.5 -15.9841 -121.419 -21.0519 -13499.2 GPRESSURE: 405400 1022.87 -69.8695 -28.4337 15.3381 687.268 -141.507 -27.404 24.8211 -1129.91 PRESSAVG: 405400 700.548 -114.179 14.2112 -114.179 499.676 -108.853 3.31215 -113.603 -1170.56 GPRESSAVG: 405400 704.667 -104.708 9.85679 -119.609 499.022 -110.776 -8.48812 -118.53 -1175.29 ENERGY: 405400 6267.8787 12288.4177 5052.8467 243.8754 -114101.3116 1500.9554 1.7361 0.0000 35227.2146 -53518.3871 308.6389 -88745.6017 -53326.0412 308.2646 -12332.3480 193.4076 453739.3331 9.8886 9.4672 SMD 405500 -11.2473 -12.6259 4.64101 0 0 -230.532 PRESSURE: 405500 -11713.3 101.775 135.637 101.775 -11348.9 -114.06 112.266 -113.75 -13247.9 GPRESSURE: 405500 514.648 21.1695 68.4487 97.5613 931.006 9.67644 133.113 32.239 -996.031 PRESSAVG: 405500 748.956 -206.354 -48.5638 -206.354 530.497 -89.8965 -66.8229 -91.6421 -1310.28 GPRESSAVG: 405500 739.277 -202.109 -51.2747 -209.498 529.259 -90.5311 -60.8867 -94.9524 -1306.68 ENERGY: 405500 6329.3497 12186.3564 5070.9168 252.7298 -113645.5799 1274.5070 2.8714 0.0000 35084.4292 -53444.4195 307.3879 -88528.8488 -53265.5590 308.3048 -12103.3273 149.8742 455272.6127 -10.2772 -12.7160 SMD 405600 -10.8508 -12.6957 5.00708 0 0 -256.036 PRESSURE: 405600 -11942.9 38.7784 210.839 38.7784 -12251.5 -570.242 196.312 -577.199 -14220.2 GPRESSURE: 405600 306.832 141.532 -0.916201 88.4807 242.141 -437.619 97.2974 -496.366 -1810.04 PRESSAVG: 405600 660.594 -27.5114 10.4189 -27.5114 641.637 5.84587 -9.11572 2.90111 -1276.37 GPRESSAVG: 405600 654.247 -28.2892 9.8512 -28.553 632.548 2.60575 -20.7789 10.497 -1272.2 ENERGY: 405600 6463.7908 12160.3704 5085.7191 253.3898 -113733.8610 1239.2186 1.9170 0.0000 35131.9549 -53397.5002 307.8043 -88529.4552 -53221.0478 308.9121 -12804.8565 -420.3544 454384.4915 8.6217 4.8639 SMD 405700 -11.395 -12.6499 4.64806 0 0 -231.161 PRESSURE: 405700 -11543 112.513 179.937 112.513 -12237.5 209.636 164.551 199.883 -13753.3 GPRESSURE: 405700 590.164 -13.1522 163.038 -113.869 415.744 85.4384 121.355 16.8996 -1279.93 PRESSAVG: 405700 635.152 -55.5062 86.0736 -55.5062 804.342 -46.779 70.6113 -56.3086 -1355.25 GPRESSAVG: 405700 647.493 -58.771 101.852 -51.6479 806.52 -51.2516 73.4966 -61.7377 -1362.96 ENERGY: 405700 6485.5774 12256.4593 5021.3038 256.2388 -113762.8446 1185.5456 2.0121 0.0000 35131.4879 -53424.2197 307.8002 -88555.7075 -53244.5594 308.8044 -12511.2457 -91.3399 455209.5104 28.0810 30.3497 SMD 405800 -11.2165 -13.1161 4.40286 0 0 -214.194 PRESSURE: 405800 -11311.2 387.897 104.434 387.897 -11767.1 -80.8922 78.8718 -80.7547 -13290.2 GPRESSURE: 405800 579.836 238.585 94.5729 309.049 485.217 -272.07 -17.2 -181.273 -1354.32 PRESSAVG: 405800 607.762 -26.4011 31.9936 -26.4011 664.536 -21.1872 10.0783 -24.839 -1287.27 GPRESSAVG: 405800 606.027 -22.8134 12.6771 -40.5122 670.642 -11.1727 23.3861 -19.2525 -1284.73 ENERGY: 405800 6302.8602 12230.4311 5058.2824 248.3635 -113640.8812 1342.4822 2.5667 0.0000 35101.6420 -53354.2530 307.5388 -88455.8950 -53165.7432 308.1905 -12122.8395 -96.4215 456393.1010 -4.9900 -2.6858 SMD 405900 -10.8135 -13.2386 4.22355 0 0 -201.805 PRESSURE: 405900 -11828.5 148.834 87.5554 148.834 -11705.7 -176.359 70.2187 -179.723 -13235.3 GPRESSURE: 405900 349.319 139.376 124.991 133.504 522.18 83.1673 138.547 36.7199 -1173.05 PRESSAVG: 405900 479.198 60.4533 19.0966 60.4533 651.875 -36.9631 -3.13736 -37.5408 -1135.24 GPRESSAVG: 405900 481.082 47.2493 26.2486 72.722 643.28 -40.2074 -11.6469 -40.3965 -1134.4 ENERGY: 405900 6331.3894 12263.5266 5059.7764 224.7520 -113597.1358 1161.5371 1.2123 0.0000 35214.8966 -53340.0454 308.5310 -88554.9420 -53151.7654 308.4793 -12256.4957 -100.5159 455867.5030 -1.3896 -3.3454 SMD 406000 -11.1742 -12.7533 4.20712 0 0 -200.733 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 406000 -11570.3 281.735 -91.2749 281.735 -11674.4 -194.768 -110.06 -200.172 -12615.2 GPRESSURE: 406000 1009.93 147.539 -99.7866 47.7068 880.448 -220.34 -46.7432 -148.109 -341.894 PRESSAVG: 406000 610.401 42.811 76.6309 42.811 542.652 -56.2706 58.9885 -60.1596 -1116.96 GPRESSAVG: 406000 614.305 50.1358 77.7467 47.5839 550.35 -60.599 54.7646 -50.7821 -1119.44 TIMING: 406000 CPU: 9423.95, 0.0232434/step Wall: 9423.95, 0.0232434/step, 36.1177 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 406000 6325.8743 12335.5953 5110.0379 235.6094 -114154.7523 1678.0362 1.5039 0.0000 35057.8869 -53410.2083 307.1554 -88468.0953 -53227.0437 308.7161 -11953.2935 516.1611 454091.4134 12.0307 15.0717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 406000 WRITING COORDINATES TO DCD FILE AT STEP 406000 WRITING COORDINATES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART VELOCITIES SMD 406100 -11.27 -12.3839 4.50251 0 0 -221.326 PRESSURE: 406100 -11720.8 32.0803 -312.415 32.0803 -11939.7 168.623 -324.702 160.802 -13694.1 GPRESSURE: 406100 561.559 20.626 -66.6864 28.0145 377.186 294.99 -83.7472 13.0269 -1372.92 PRESSAVG: 406100 609.398 -4.99717 36.6738 -4.99717 540.04 -28.0086 17.5183 -33.5951 -1137.74 GPRESSAVG: 406100 601.398 -6.29754 37.0587 -1.48991 531.61 -21.6205 16.1321 -45.3289 -1132.79 ENERGY: 406100 6315.1872 12145.4283 5059.2259 241.4392 -113513.4886 1167.0828 1.7309 0.0000 35214.8867 -53368.5075 308.5309 -88583.3942 -53175.8728 308.4415 -12451.5583 -144.7249 455357.2432 3.8982 0.0726 SMD 406200 -11.1245 -12.554 4.38564 0 0 -213.276 PRESSURE: 406200 -11680 -90.3043 18.484 -90.3043 -11658.2 58.8548 7.12762 55.7058 -13384.7 GPRESSURE: 406200 662.534 -144.314 105.664 133.933 671.765 139.978 21.1548 7.11712 -1023.06 PRESSAVG: 406200 595.556 -15.1175 80.7154 -15.1175 527.537 -55.887 66.6697 -61.5302 -1089.32 GPRESSAVG: 406200 589.611 -8.34563 78.8772 -23.7484 528.912 -68.9088 68.1772 -55.5426 -1091.15 ENERGY: 406200 6472.0032 12238.3865 5020.2018 241.4661 -113828.9936 1382.2265 1.5370 0.0000 35124.6824 -53348.4901 307.7406 -88473.1725 -53169.3770 308.4514 -12240.9740 103.7467 454494.6928 11.2589 9.1254 SMD 406300 -11.0464 -12.576 4.17276 0 0 -198.554 PRESSURE: 406300 -12106.9 -225.799 363.051 -225.799 -12074.9 63.1505 344.085 63.5914 -13464.2 GPRESSURE: 406300 249.374 70.184 257.734 -53.0065 185.266 8.01996 218.663 102.036 -1358.88 PRESSAVG: 406300 557.508 -42.092 34.2124 -42.092 584.033 -127.729 18.4649 -130.142 -1177.07 GPRESSAVG: 406300 556.488 -49.2616 34.4402 -41.2562 592.245 -119.057 24.4424 -139.641 -1183.61 ENERGY: 406300 6404.9641 12242.6967 5025.8081 243.6034 -113682.4167 1169.1125 1.6551 0.0000 35410.5359 -53184.0410 310.2451 -88594.5769 -52997.8478 309.0277 -12548.6707 -308.0806 454400.1446 -11.8414 -11.6255 SMD 406400 -10.971 -12.4485 4.43667 0 0 -216.96 PRESSURE: 406400 -11400.7 -436.928 162.01 -436.928 -11326.6 -221.298 138.963 -222.13 -12923.6 GPRESSURE: 406400 829.395 -401.624 186.165 -335.613 960.548 -134.37 42.319 -361.496 -855.315 PRESSAVG: 406400 523.158 -140.46 -6.21891 -140.46 655.705 -72.2614 -28.1846 -74.9622 -1150.9 GPRESSAVG: 406400 533.883 -134.558 -7.03608 -140.718 651.673 -72.6121 -27.7834 -74.557 -1156.32 ENERGY: 406400 6393.2679 12162.9459 5015.5276 236.8333 -113627.4387 1290.8594 2.2544 0.0000 35293.9343 -53231.8160 309.2235 -88525.7503 -53040.8411 309.5978 -11883.6058 311.5428 454190.8443 9.3215 9.7460 SMD 406500 -10.654 -12.2032 4.62654 0 0 -230.221 PRESSURE: 406500 -10896.2 -101.943 -188.801 -101.943 -11816.2 -278.134 -210.164 -281.825 -12901.3 GPRESSURE: 406500 864.121 1.26785 69.7913 -212.801 510.985 -88.5098 -65.8482 -132.982 -1153.01 PRESSAVG: 406500 537.68 -158.025 40.5485 -158.025 620.712 -90.795 15.0942 -91.6311 -1142.08 GPRESSAVG: 406500 536.497 -152.811 41.575 -166.272 624.034 -85.2327 3.10507 -78.7457 -1136.82 ENERGY: 406500 6431.2789 12262.5304 5022.1737 262.6616 -113398.2047 1117.2482 2.2998 0.0000 35077.2214 -53222.7906 307.3248 -88300.0121 -53041.2275 309.0118 -11871.2362 74.0326 455064.5003 5.4369 7.9038 SMD 406600 -10.3932 -11.96 5.09207 0 0 -262.635 PRESSURE: 406600 -11491.1 -444.032 -14.4 -444.032 -11259.5 -347.004 -40.4143 -345.264 -12626.9 GPRESSURE: 406600 562.966 -358.163 -116.29 -370.106 845.693 -280.988 -187.185 -203.631 -782.727 PRESSAVG: 406600 528.148 -129.443 37.7146 -129.443 533.39 -130.871 14.0601 -131.946 -1127.85 GPRESSAVG: 406600 534.055 -146.636 37.4778 -108.247 528.556 -128.933 21.6826 -129.135 -1122.9 ENERGY: 406600 6288.9169 12142.0832 5038.6126 249.3309 -113116.1743 971.4356 2.1570 0.0000 35239.4071 -53184.2310 308.7458 -88423.6380 -52987.0802 308.3264 -11792.4927 208.6439 455779.9386 -22.1027 -20.0953 SMD 406700 -10.304 -11.7667 5.12045 0 0 -264.677 PRESSURE: 406700 -11355.4 -413.095 294.08 -413.095 -11544.2 33.1437 264.872 28.0614 -13179.7 GPRESSURE: 406700 805.551 -493.793 268.717 -472.137 892.518 -115.633 223.249 6.09561 -1093.1 PRESSAVG: 406700 576.831 -165.88 -40.129 -165.88 630.699 -34.055 -65.6456 -36.9697 -1192.48 GPRESSAVG: 406700 569.896 -154.888 -44.6009 -173.723 639.158 -36.805 -63.7633 -58.9572 -1193.29 ENERGY: 406700 6372.3900 12074.7959 5062.9121 240.7860 -113528.3638 1279.0020 2.9694 0.0000 35332.6177 -53162.8907 309.5624 -88495.5084 -52978.3205 308.5722 -12026.4573 201.6575 453682.1867 5.0167 5.2538 SMD 406800 -10.4312 -11.8218 4.70042 0 0 -235.563 PRESSURE: 406800 -11407.3 198.108 228.181 198.108 -12354.1 -244.706 207.44 -251.492 -13618.8 GPRESSURE: 406800 678.558 -57.9779 179.264 256.427 515.562 -143.968 176.746 -204.541 -1176.94 PRESSAVG: 406800 698.985 -73.7554 25.5865 -73.7554 592.197 -80.5068 -1.24313 -86.2735 -1282.77 GPRESSAVG: 406800 698.951 -72.9321 34.9554 -76.4106 583.501 -85.2052 -14.2285 -74.3194 -1275.47 ENERGY: 406800 6412.3247 12270.8667 5063.3516 246.4518 -113602.0466 1174.9143 2.3748 0.0000 35359.3877 -53072.3750 309.7970 -88431.7627 -52890.9257 309.1477 -12460.0844 5.7261 454356.8732 2.8056 2.3279 SMD 406900 -10.7918 -11.8236 4.25746 0 0 -204.856 PRESSURE: 406900 -11223.6 94.0673 63.0672 94.0673 -12300 -189.857 43.6507 -185.192 -13449.1 GPRESSURE: 406900 914.021 -117.13 -112.163 -126.313 305.084 -10.2486 80.3585 -9.47823 -1063.24 PRESSAVG: 406900 646.879 45.8903 100.196 45.8903 612.513 11.3758 80.5445 13.5588 -1204.12 GPRESSAVG: 406900 651.767 43.2967 99.9939 46.7064 621.743 13.3552 94.8453 10.6647 -1208.41 ENERGY: 406900 6417.1294 12312.6195 5125.5628 244.4866 -113544.4505 1211.2222 2.6683 0.0000 35213.7565 -53017.0052 308.5210 -88230.7617 -52834.4435 310.3058 -12324.2385 51.9564 454132.6015 18.4242 21.6986 SMD 407000 -10.4903 -11.556 4.76171 0 0 -239.96 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 407000 -11895 198.978 303.275 198.978 -11592.9 -31.643 286.834 -22.5319 -13683.3 GPRESSURE: 407000 663.254 161.615 158.598 173.181 507.672 18.6137 254.188 109.018 -1476.48 PRESSAVG: 407000 683.875 -9.80282 204.862 -9.80282 563.514 52.9512 189.465 58.7664 -1256.28 GPRESSAVG: 407000 684.367 5.19644 201.569 -13.1575 553.057 57.2402 186.89 58.1953 -1263.03 TIMING: 407000 CPU: 9447.41, 0.0234605/step Wall: 9447.41, 0.0234605/step, 36.4485 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 407000 6485.4063 12256.3497 5072.9382 229.3691 -113220.9917 1115.8966 2.1192 0.0000 35077.5072 -52981.4055 307.3273 -88058.9127 -52799.7556 308.8987 -12390.4047 -101.8517 454860.5496 -2.9642 -8.5343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 407000 WRITING COORDINATES TO DCD FILE AT STEP 407000 WRITING COORDINATES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART VELOCITIES SMD 407100 -10.6312 -12.173 5.14211 0 0 -266.459 PRESSURE: 407100 -11626.2 33.4333 177.027 33.4333 -11746.9 2.70078 153.438 10.8961 -13781.6 GPRESSURE: 407100 812.144 -28.5535 306.47 74.9805 761.693 -46.7575 313.561 -183.768 -1457.71 PRESSAVG: 407100 627.765 23.7631 122.895 23.7631 715.453 -82.922 100.939 -71.6643 -1356.86 GPRESSAVG: 407100 623.682 13.7843 117.578 26.2887 720.335 -81.3549 100.564 -73.7756 -1355.21 ENERGY: 407100 6487.9194 12339.3495 5002.3843 265.1776 -113609.8314 1384.1613 3.2211 0.0000 35189.6724 -52937.9458 308.3100 -88127.6182 -52761.3297 310.0844 -12384.8837 38.7086 453968.2899 -4.5480 -3.7326 SMD 407200 -11.2433 -12.2052 4.81144 0 0 -243.554 PRESSURE: 407200 -12275.2 -71.4074 278.349 -71.4074 -11978.1 50.3516 262.006 44.0726 -13457.7 GPRESSURE: 407200 198.865 -195.118 274.767 -75.3663 469.901 76.7976 269.7 -30.6433 -1525.17 PRESSAVG: 407200 674.918 -8.71107 78.9028 -8.71107 665.119 -16.675 59.5047 -13.6963 -1266.87 GPRESSAVG: 407200 679.723 -15.6765 81.3068 4.18643 666.682 -25.1191 62.8434 -3.18136 -1267.57 ENERGY: 407200 6451.2673 12215.1192 5070.7251 254.7716 -113288.6020 1084.3949 2.0988 0.0000 35220.3467 -52989.8785 308.5788 -88210.2252 -52809.0546 309.9187 -12570.3134 -285.4690 454741.1413 24.3902 26.2770 SMD 407300 -10.9047 -11.6243 5.23786 0 0 -273.251 PRESSURE: 407300 -11266 196.645 7.14151 196.645 -11838.3 -0.794508 -14.316 -1.21771 -12960.8 GPRESSURE: 407300 972.618 168.363 -89.8191 98.6607 644.044 -88.316 -26.7718 -66.7186 -1018.71 PRESSAVG: 407300 684.167 -67.6158 121.57 -67.6158 509.977 6.95794 101.373 6.5705 -1272.97 GPRESSAVG: 407300 674.861 -70.0761 121.199 -82.3908 508.055 7.03733 93.0731 5.94398 -1276.92 ENERGY: 407300 6344.5554 12352.2522 5062.5956 244.4451 -113578.0280 1179.4551 2.9259 0.0000 35420.9449 -52970.8538 310.3363 -88391.7987 -52776.8012 309.6784 -12021.6908 199.3161 453434.5724 -26.2758 -31.3336 SMD 407400 -10.9143 -11.8964 4.9207 0 0 -251.284 PRESSURE: 407400 -11906.8 250.773 129.024 250.773 -11530.5 -54.4321 109.985 -50.7976 -13487.2 GPRESSURE: 407400 595.869 145.374 95.8041 -84.8927 834.792 49.4566 38.957 163.941 -1069.42 PRESSAVG: 407400 663.845 -54.3222 42.301 -54.3222 553.604 79.065 19.8499 74.0968 -1218.63 GPRESSAVG: 407400 670.842 -47.5834 45.5336 -51.1245 556.69 83.8779 26.1107 74.8044 -1218.21 ENERGY: 407400 6500.3335 12239.6187 5118.2866 247.3289 -113593.2050 1316.1227 2.1756 0.0000 35239.2862 -52930.0528 308.7447 -88169.3390 -52745.9152 310.3756 -12308.1243 120.4152 452447.3926 -0.3942 3.1071 SMD 407500 -11.0011 -12.2146 4.78927 0 0 -242.223 PRESSURE: 407500 -11389.8 145.957 239.707 145.957 -11323.6 191.943 227.276 190.154 -12884.6 GPRESSURE: 407500 845.768 -107.327 297.499 -23.3509 1098.18 218.816 158.985 361.663 -757.068 PRESSAVG: 407500 662.451 -68.7728 79.2422 -68.7728 635.52 11.4673 64.236 12.0427 -1313.55 GPRESSAVG: 407500 656.327 -74.4911 79.0359 -74.9838 631.023 11.2371 61.8825 6.78042 -1302.37 ENERGY: 407500 6412.3802 12274.4625 5099.9003 255.0872 -113691.5205 1401.1143 1.4752 0.0000 35337.6295 -52909.4715 309.6063 -88247.1010 -52725.2915 310.4743 -11865.9931 395.6278 452168.9658 -5.1934 -5.0056 SMD 407600 -10.8565 -12.1345 4.8348 0 0 -245.455 PRESSURE: 407600 -11478.1 200.797 316.269 200.797 -11938.9 -303.996 310.377 -301.43 -13489.9 GPRESSURE: 407600 872.487 113.501 320.214 111.26 693.213 -44.6835 302.376 -120.288 -1224.38 PRESSAVG: 407600 626.447 -29.1879 194.283 -29.1879 657.831 100.86 186.174 100.518 -1293.38 GPRESSAVG: 407600 635.508 -16.3054 200.109 -14.1359 657.23 105.144 190.07 94.7639 -1298.86 ENERGY: 407600 6410.5551 12162.6411 5099.4611 231.5137 -113613.8465 1243.3564 0.9337 0.0000 35513.9467 -52951.4387 311.1511 -88465.3854 -52763.1910 310.5954 -12302.3204 113.7726 453482.5758 -3.0324 -2.0402 SMD 407700 -10.8887 -12.2374 4.84148 0 0 -245.989 PRESSURE: 407700 -12088.5 -194.642 166.584 -194.642 -11626.6 53.1836 154.32 61.4495 -13679.3 GPRESSURE: 407700 306.333 -199.179 14.3825 -257.881 532.835 184.25 -32.5277 246.428 -1242.5 PRESSAVG: 407700 752.303 -56.9493 52.229 -56.9493 576.323 20.2329 42.6706 27.3954 -1328.76 GPRESSAVG: 407700 741.259 -62.9523 39.4365 -67.3416 588.22 16.5499 31.9758 36.4839 -1331.25 ENERGY: 407700 6452.6992 12215.6638 5051.3651 268.2721 -113359.1663 1128.5353 0.9153 0.0000 35199.8300 -53041.8856 308.3990 -88241.7155 -52852.4202 309.7739 -12464.7847 -134.4431 453851.2417 -0.0452 -0.5891 SMD 407800 -11.0379 -12.3422 4.96452 0 0 -254.607 PRESSURE: 407800 -11449.7 -183.643 -4.05113 -183.643 -11349.8 -57.4966 -18.8205 -47.2125 -13333.5 GPRESSURE: 407800 769.751 -154.847 -55.8397 -77.848 818.747 103.789 -22.6522 138.439 -1133.24 PRESSAVG: 407800 587.327 -76.8381 110.868 -76.8381 680.571 -66.8307 98.7668 -56.0932 -1254.96 GPRESSAVG: 407800 591.885 -79.8868 120.305 -79.1069 672.74 -71.3737 106.316 -55.6847 -1252.33 ENERGY: 407800 6519.1488 12086.8327 5071.5381 250.8250 -113503.2716 1222.2637 1.1666 0.0000 35352.4095 -52999.0873 309.7358 -88351.4967 -52814.7517 309.5822 -12044.3249 151.7535 453601.2507 4.3134 4.0987 SMD 407900 -10.7609 -12.0955 4.84464 0 0 -246.348 PRESSURE: 407900 -11722.4 52.3165 433.795 52.3165 -12149.3 -42.518 418.086 -32.2743 -13650.6 GPRESSURE: 407900 511.282 -71.5563 425.852 -108.903 550.376 39.4694 283.597 59.7938 -1560 PRESSAVG: 407900 695.403 -72.8834 64.2873 -72.8834 653.357 87.9097 49.3874 97.1084 -1263.37 GPRESSAVG: 407900 691.245 -77.6468 66.763 -64.0776 654.324 81.825 56.3184 95.872 -1264.06 ENERGY: 407900 6429.1809 12274.9323 5077.2735 261.0880 -113353.8746 1125.5575 1.1977 0.0000 35135.7553 -53048.8894 307.8376 -88184.6447 -52864.5371 309.4567 -12507.4215 -166.1138 453582.7614 28.4623 27.1709 SMD 408000 -10.6823 -12.5637 4.87433 0 0 -248.48 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 408000 -12450.1 -107.558 -200.78 -107.558 -12178.8 104.211 -213.154 118.498 -14443.9 GPRESSURE: 408000 -12.3817 -104.867 -89.7065 -194.716 -7.26336 112.586 -178.512 37.6741 -2075.13 PRESSAVG: 408000 612.939 -163.084 25.5851 -163.084 731.161 -83.5437 12.8256 -69.9792 -1274.17 GPRESSAVG: 408000 616.617 -156.253 21.2729 -163.765 728.308 -78.8182 -1.71578 -68.5379 -1277.44 TIMING: 408000 CPU: 9470.7, 0.023289/step Wall: 9470.7, 0.023289/step, 36.1756 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 408000 6449.4977 12172.6707 5060.1591 250.9212 -113041.3414 774.0255 1.1996 0.0000 35329.0702 -53003.7972 309.5313 -88332.8674 -52818.7450 309.3296 -13024.2678 -698.2568 454590.8581 23.3084 22.4935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 408000 WRITING COORDINATES TO DCD FILE AT STEP 408000 WRITING COORDINATES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART VELOCITIES SMD 408100 -10.976 -12.4173 4.89708 0 0 -250.13 PRESSURE: 408100 -10673.1 46.9794 -149.621 46.9794 -10797.1 -361.832 -162.931 -354.376 -14260.8 GPRESSURE: 408100 1572.42 -118.463 152.629 -18.1606 1258.87 -114.998 13.5832 -267.317 -1841.53 PRESSAVG: 408100 655.291 25.347 -0.731084 25.347 756.714 41.2344 -15.8348 50.9712 -1400.83 GPRESSAVG: 408100 652.638 21.9973 -4.43003 18.8445 760.507 37.2196 -9.86827 56.0695 -1399.61 ENERGY: 408100 6393.9669 12327.1006 5091.8898 262.6522 -113524.5560 1283.2963 1.4855 0.0000 35239.0463 -52925.1183 308.7426 -88164.1646 -52741.2674 310.1131 -11910.3364 329.9214 453896.7682 3.7244 4.5122 SMD 408200 -10.9639 -12.2884 4.9528 0 0 -254.071 PRESSURE: 408200 -11731.7 -310.486 -29.4934 -310.486 -11661.5 -62.7298 -45.4931 -56.3242 -13813.9 GPRESSURE: 408200 551.017 -118.046 -133.106 -219.919 384.872 150.563 106.143 -86.6265 -1621.18 PRESSAVG: 408200 596.072 -142.323 41.5882 -142.323 803.201 -25.8502 29.2813 -16.6234 -1436 GPRESSAVG: 408200 595.607 -142.47 54.6843 -147.598 796.154 -20.1004 25.3416 -25.3754 -1434.87 ENERGY: 408200 6431.9106 12167.2707 5054.1529 261.8240 -113209.2907 991.7156 1.5138 0.0000 35318.0245 -52982.8784 309.4346 -88300.9030 -52798.1757 309.9540 -12402.3651 -228.4288 453531.1180 -12.2440 -14.3692 LDB: ============= START OF LOAD BALANCING ============== 9519.78 LDB: ============== END OF LOAD BALANCING =============== 9519.78 SMD 408300 -10.9076 -12.0508 4.9599 0 0 -254.634 PRESSURE: 408300 -11430.7 -326.108 -140.824 -326.108 -11182.3 -251.616 -160.407 -238.754 -14188.2 GPRESSURE: 408300 644.497 -138.963 -167.425 -108.057 809.067 -192.691 14.6039 -208.577 -1874.47 PRESSAVG: 408300 616.996 -54.4442 48.7551 -54.4442 711.188 -17.9982 28.8861 -5.84592 -1471 GPRESSAVG: 408300 616.039 -53.5286 38.0725 -37.1417 718.346 -18.4805 32.865 0.0622054 -1471.21 ENERGY: 408300 6446.7468 12349.4030 5023.2715 232.2231 -113311.6240 1067.9472 2.7999 0.0000 35162.8896 -53026.3429 308.0754 -88189.2325 -52845.4485 310.3072 -12267.0508 -140.3034 453377.9945 -47.6044 -45.6093 LDB: ============= START OF LOAD BALANCING ============== 9522.13 LDB: TIME 9522.13 LOAD: AVG 1.5441 MAX 1.57832 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26412 LDB: TIME 9522.13 LOAD: AVG 1.5441 MAX 1.57832 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26412 LDB: ============== END OF LOAD BALANCING =============== 9522.13 SMD 408400 -10.6531 -12.0224 4.82055 0 0 -245.021 PRESSURE: 408400 -11387.4 -167.581 -237.598 -167.581 -11570.6 -115.365 -254.876 -94.1878 -13738.9 GPRESSURE: 408400 855.39 -291.023 -251.374 -121.749 580.393 -59.897 -39.169 3.06216 -1418.27 PRESSAVG: 408400 635.419 -21.4772 30.4931 -21.4772 781.633 -57.43 14.965 -40.0275 -1336.8 GPRESSAVG: 408400 641.41 -28.3403 26.9712 -32.0268 777.578 -55.2494 21.7629 -41.1959 -1331.57 ENERGY: 408400 6430.9763 12234.9859 5035.1263 259.9183 -113590.4762 1249.4184 2.8033 0.0000 35419.7441 -52957.5037 310.3258 -88377.2478 -52771.8301 310.1393 -12232.2895 5.8382 452314.1124 26.7523 29.1400 SMD 408500 -10.4418 -11.9698 4.89999 0 0 -250.61 PRESSURE: 408500 -11745.2 -260.382 152.377 -260.382 -11587.6 -352.036 138.008 -335.065 -13705.4 GPRESSURE: 408500 476.551 -48.2233 115.405 -190.449 178.88 -380.956 168.753 -242.398 -1728.86 PRESSAVG: 408500 674.643 -95.0174 14.0771 -95.0174 592.289 -6.39737 -3.34673 13.7664 -1273.16 GPRESSAVG: 408500 675.789 -89.8244 20.0418 -94.491 594.006 -14.6457 -4.35814 22.0005 -1281.21 ENERGY: 408500 6491.7211 12353.7173 4985.4821 259.9905 -113230.0823 927.8576 2.6047 0.0000 35273.3703 -52935.3386 309.0433 -88208.7090 -52747.7447 310.3580 -12346.0869 -357.8108 453732.3614 -2.0761 -3.8062 SMD 408600 -10.4964 -11.9461 4.99 0 0 -256.933 PRESSURE: 408600 -10762.4 53.7777 174.979 53.7777 -11005.2 78.1129 157.941 95.8107 -12850.6 GPRESSURE: 408600 1516.03 42.5135 154.184 -266.437 1147.32 -10.3373 110.94 -31.4557 -528.072 PRESSAVG: 408600 764.367 -55.7001 42.8739 -55.7001 583.839 -14.8241 29.3016 1.0647 -1283.97 GPRESSAVG: 408600 767.149 -50.0303 36.162 -63.7263 583.757 -3.08827 30.0767 -1.28392 -1277.82 ENERGY: 408600 6445.6544 12260.2546 5014.8230 256.1958 -113855.8238 1506.3532 1.8553 0.0000 35382.4692 -52988.2182 309.9992 -88370.6874 -52802.1906 309.9012 -11539.4067 711.7603 453707.6698 21.4112 24.3629 SMD 408700 -10.7922 -12.1125 5.27849 0 0 -277.047 PRESSURE: 408700 -12535.1 497.336 404.076 497.336 -11516.7 -151.015 395.529 -132.537 -13873.6 GPRESSURE: 408700 31.8927 124.431 316.739 300.176 525.735 88.5251 209.628 37.5811 -1563.26 PRESSAVG: 408700 712.596 -18.2503 -23.2787 -18.2503 596.405 91.0491 -35.9432 108.608 -1321.28 GPRESSAVG: 408700 712.607 -30.6371 -30.3444 -13.4527 604.042 96.7993 -41.6232 105.827 -1326.63 ENERGY: 408700 6423.2729 12432.2324 5078.4277 252.6432 -113596.2859 1221.1175 0.8727 0.0000 35221.2763 -52966.4431 308.5869 -88187.7194 -52774.2368 309.8285 -12641.7777 -335.2112 454696.1567 -4.0939 -3.3282 SMD 408800 -10.7653 -12.307 5.02142 0 0 -259.256 PRESSURE: 408800 -11340.3 322.441 -342.711 322.441 -11348.2 -143.034 -352.22 -129.143 -13243.6 GPRESSURE: 408800 1067.93 138.482 -72.4047 147.821 980.851 90.9904 -219.974 -57.7604 -828.188 PRESSAVG: 408800 726.908 -35.0122 9.04197 -35.0122 576.489 176.796 0.209039 193.139 -1403.36 GPRESSAVG: 408800 725.459 -26.5517 24.413 -34.7316 576.672 172.344 1.22423 185.923 -1405.29 ENERGY: 408800 6469.7158 12203.6580 5088.7993 272.3545 -113566.7814 1299.4700 0.8069 0.0000 35289.6797 -52942.2972 309.1862 -88231.9769 -52759.6646 309.2683 -11977.3769 406.8635 453876.0672 -33.3224 -34.3873 SMD 408900 -10.4478 -12.5009 4.91226 0 0 -251.741 PRESSURE: 408900 -11682.7 333.261 -212.859 333.261 -11418 -70.125 -223.925 -61.4834 -13327.9 GPRESSURE: 408900 774.244 -16.6138 4.62016 275.187 1082.58 13.7013 -266.793 8.25714 -1059.38 PRESSAVG: 408900 815.371 25.9515 -32.9342 25.9515 632.929 37.2079 -41.2285 47.6765 -1343.86 GPRESSAVG: 408900 813.118 25.11 -28.0599 25.9043 631.46 30.0341 -38.4463 57.1653 -1335.67 ENERGY: 408900 6461.0585 12271.1362 5150.8349 245.5244 -113591.7627 1318.3984 1.2261 0.0000 35248.1617 -52895.4224 308.8225 -88143.5841 -52707.9509 309.7350 -12142.8461 265.8154 453979.0126 34.8126 36.3012 SMD 409000 -10.3826 -12.4475 5.01436 0 0 -258.904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 409000 -11636 134.129 -87.984 134.129 -11908.1 3.48753 -99.3743 8.31164 -13574 GPRESSURE: 409000 504.338 78.0181 47.6035 15.5515 240.27 410.628 -217.603 33.6558 -1661.97 PRESSAVG: 409000 716.363 17.0179 18.9589 17.0179 666.863 26.2844 6.36735 31.4445 -1380.66 GPRESSAVG: 409000 711.004 17.5478 20.7031 28.2141 660.827 22.7962 6.26242 30.9179 -1389.06 TIMING: 409000 CPU: 9493.99, 0.0232904/step Wall: 9493.99, 0.0232904/step, 36.1713 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 409000 6379.3091 12305.2397 5109.3743 256.7163 -113454.2109 1118.2157 1.4497 0.0000 35374.4704 -52909.4357 309.9291 -88283.9061 -52725.7569 310.0176 -12372.7051 -305.7864 454906.3815 0.8564 -5.7417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 409000 WRITING COORDINATES TO DCD FILE AT STEP 409000 WRITING COORDINATES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART VELOCITIES SMD 409100 -10.6257 -12.2957 4.79037 0 0 -243.411 PRESSURE: 409100 -11426 48.6556 -55.7877 48.6556 -11858.8 308.249 -62.0345 305.843 -13693.6 GPRESSURE: 409100 557.647 -120.27 -113.853 68.0081 312.328 319.9 -140.166 241.359 -1513.33 PRESSAVG: 409100 606.126 -1.53122 -22.9745 -1.53122 727.332 86.8336 -31.523 89.7465 -1311.55 GPRESSAVG: 409100 613.276 5.00059 -28.4044 -6.67696 721.43 93.3187 -38.8646 80.7071 -1309.12 ENERGY: 409100 6364.8436 12247.6795 5159.9026 251.0500 -113503.5276 1121.0016 1.1004 0.0000 35472.8933 -52885.0566 310.7914 -88357.9499 -52691.7514 310.5871 -12326.1389 -214.4515 454045.2233 7.3036 8.5277 SMD 409200 -10.9301 -12.7517 4.90604 0 0 -251.517 PRESSURE: 409200 -11253.8 -94.9709 -120.907 -94.9709 -11482.6 635.325 -128.032 632.169 -13813.2 GPRESSURE: 409200 615.004 -8.46987 -88.3029 47.1104 555.951 284.336 -232.083 309.875 -1529.33 PRESSAVG: 409200 597.264 -84.7111 -41.4889 -84.7111 672.293 184.585 -46.745 183.641 -1205.13 GPRESSAVG: 409200 596.893 -91.9331 -49.8269 -81.9033 676.606 175.844 -43.3218 178.094 -1201.64 ENERGY: 409200 6290.1782 12280.2705 5126.5224 254.8334 -113209.5814 1102.0753 0.9959 0.0000 35324.3555 -52830.3503 309.4900 -88154.7058 -52642.3380 310.6906 -12183.2161 -119.4589 454981.4888 21.4742 23.9522 SMD 409300 -10.9739 -12.6095 4.92789 0 0 -253.105 PRESSURE: 409300 -11222.9 -144.286 340.641 -144.286 -11286.7 -69.6894 339.174 -66.0779 -12472 GPRESSURE: 409300 1041.54 209.252 292.837 -151.415 975.479 -216.703 191.046 94.9279 -612.507 PRESSAVG: 409300 557.327 -70.9578 5.72216 -70.9578 603.956 -13.0577 -1.08279 -9.55263 -1134.4 GPRESSAVG: 409300 561.047 -78.303 6.29264 -72.7712 606.242 -5.85733 0.225794 9.10729 -1144.85 ENERGY: 409300 6315.0825 12346.9157 5118.4652 262.5200 -113466.8753 1211.5809 1.2035 0.0000 35339.8598 -52871.2478 309.6259 -88211.1076 -52679.5778 309.7678 -11660.5049 468.1710 454795.5364 8.9608 7.4792 SMD 409400 -10.8216 -12.4096 5.22591 0 0 -273.88 PRESSURE: 409400 -11624.7 -194.466 -77.2859 -194.466 -11670.4 -82.1507 -79.7424 -81.8108 -13328.7 GPRESSURE: 409400 645.966 -108.706 55.9667 -123.085 684.025 31.3239 45.4462 87.8469 -1183.68 PRESSAVG: 409400 552.233 -154.955 68.3812 -154.955 703.569 31.5534 68.7842 30.8236 -1285.84 GPRESSAVG: 409400 550.217 -149.313 59.9629 -159.42 708.554 30.8663 76.758 21.6527 -1278.9 ENERGY: 409400 6411.5326 12225.3456 5115.9900 248.9039 -113412.9183 1231.8910 2.3648 0.0000 35272.8476 -52904.0428 309.0388 -88176.8903 -52717.8187 309.4373 -12207.9532 48.7711 455004.5436 -10.0131 -6.7105 SMD 409500 -10.7205 -12.1154 5.18219 0 0 -270.912 PRESSURE: 409500 -11558.1 -328.554 400.674 -328.554 -11445.8 -498.4 397.977 -508.314 -13615 GPRESSURE: 409500 773.724 -259.325 547.444 -147.812 544.71 -256.342 197.557 -181.494 -1413.9 PRESSAVG: 409500 762.737 -105.492 105.404 -105.492 656.158 6.2895 102.021 1.47611 -1275.83 GPRESSAVG: 409500 755.676 -95.6092 113.582 -103.489 643.974 4.28151 89.7349 -11.3141 -1268.43 ENERGY: 409500 6442.8376 12323.7041 5171.6372 249.5280 -113344.2806 1091.5258 1.4499 0.0000 35152.0195 -52911.5785 307.9801 -88063.5980 -52723.7955 309.1574 -12206.2967 -31.8226 455568.0139 47.6897 43.7395 SMD 409600 -10.9235 -11.9406 5.18003 0 0 -270.831 PRESSURE: 409600 -11870 -207.398 -124.228 -207.398 -10940 -313.453 -126.05 -323.91 -13220.6 GPRESSURE: 409600 392.34 -136.588 -29.1869 -392.107 940.828 29.7285 -156.632 3.48687 -1226.59 PRESSAVG: 409600 642.577 -75.0496 33.01 -75.0496 685.014 -81.8337 30.4152 -92.4226 -1336.57 GPRESSAVG: 409600 645.014 -82.4441 30.4238 -71.1904 690.424 -85.4149 23.6391 -82.2903 -1340.11 ENERGY: 409600 6409.1934 12350.2978 5140.9014 263.0078 -113411.1803 1114.1466 1.2145 0.0000 35242.2421 -52890.1767 308.7706 -88132.4188 -52700.1224 309.4466 -12010.1798 35.5246 455458.8065 -2.9941 -1.5585 SMD 409700 -10.8388 -12.1493 5.064 0 0 -262.839 PRESSURE: 409700 -11724 10.566 -470.636 10.566 -11647.9 -185.362 -470.268 -196.685 -13778.5 GPRESSURE: 409700 705.856 -73.9877 -327.887 -177.145 387.553 -100.953 -286.413 -125.208 -1614.38 PRESSAVG: 409700 571.932 -43.6559 -48.9022 -43.6559 780.716 -39.3751 -48.5225 -51.5966 -1285.59 GPRESSAVG: 409700 572.204 -51.8087 -46.8942 -53.788 784.795 -34.2711 -40.2312 -40.8409 -1283.42 ENERGY: 409700 6372.6708 12298.6781 5101.0684 256.3664 -113387.9018 1083.7301 1.2177 0.0000 35363.7910 -52910.3794 309.8355 -88274.1703 -52725.6163 310.2710 -12383.4527 -173.6586 455407.3518 22.3514 24.5278 SMD 409800 -10.2441 -12.5651 4.74523 0 0 -240.761 PRESSURE: 409800 -12084.4 93.331 -127.913 93.331 -12253.5 -124.853 -129.247 -125.647 -14018.8 GPRESSURE: 409800 56.7229 157.201 -23.9974 83.3346 -17.5787 159.076 -162.747 -173.868 -1827.53 PRESSAVG: 409800 696.277 -43.3374 -101.7 -43.3374 656.383 -60.7672 -105.519 -67.0542 -1282.1 GPRESSAVG: 409800 695.647 -38.4954 -99.3907 -39.2154 657.197 -69.9453 -105.021 -69.6503 -1284.73 ENERGY: 409800 6446.5214 12250.6117 5105.1591 259.9711 -113002.7752 756.0830 0.6584 0.0000 35236.0549 -52947.7155 308.7164 -88183.7704 -52763.0964 309.6775 -12785.5731 -596.1294 455431.1052 23.5190 22.7058 SMD 409900 -10.6558 -11.9415 4.7787 0 0 -243.156 PRESSURE: 409900 -11376.4 -176.036 -47.5411 -176.036 -11463.6 -177.222 -55.8266 -171.447 -13333.7 GPRESSURE: 409900 831.909 -261.769 19.7671 -357.947 796.499 -194.263 193.403 -141.615 -1003.37 PRESSAVG: 409900 751.674 -83.7239 -34.2529 -83.7239 512.556 -75.2783 -39.0185 -71.1827 -1251.58 GPRESSAVG: 409900 754.323 -84.9947 -30.89 -92.4774 508.998 -61.5605 -39.8344 -76.4143 -1254.46 ENERGY: 409900 6361.9570 12249.1292 5041.2325 255.6567 -113328.4243 1113.6611 0.9629 0.0000 35434.3756 -52871.4492 310.4540 -88305.8248 -52688.4221 309.2454 -12057.9036 208.3476 454066.1094 4.2181 2.9541 SMDTITLE: TS CURRENT_POSITION FORCE SMD 410000 -11.4555 -12.0429 5.07386 0 0 -263.733 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 410000 -11385.5 -165.64 -260.732 -165.64 -12049.7 70.6299 -277.827 74.9868 -13347.6 GPRESSURE: 410000 938.67 -132.42 47.5288 -298.879 443.898 -130.935 -362.028 4.49239 -1007.72 PRESSAVG: 410000 663.117 -97.9027 28.8103 -97.9027 481.176 -113.7 16.5496 -107.613 -1049.65 GPRESSAVG: 410000 662.323 -99.8432 26.4978 -89.5792 487.543 -109.272 18.498 -106.7 -1051.85 TIMING: 410000 CPU: 9517.27, 0.0232848/step Wall: 9517.27, 0.0232848/step, 36.1561 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410000 6442.0621 12320.5726 5055.9220 248.1899 -113389.2197 1093.7080 1.6897 0.0000 35383.4795 -52843.5960 310.0080 -88227.0754 -52661.8761 310.3950 -12260.9565 124.9486 454343.2021 31.5472 32.6711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING COORDINATES TO DCD FILE AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES SMD 410100 -11.6261 -13.2127 4.68925 0 0 -237.08 PRESSURE: 410100 -11527.2 49.8308 -10.9082 49.8308 -11472.7 -240.425 -33.6223 -239.346 -13864.9 GPRESSURE: 410100 1145.46 -133.829 86.7197 -73.2429 1003.37 -84.4517 55.1684 -347.416 -1296.05 PRESSAVG: 410100 798.015 -65.4357 34.1102 -65.4357 472.845 20.0382 16.257 23.5144 -1246.42 GPRESSAVG: 410100 799.49 -54.4836 29.9078 -67.0261 471.712 14.9233 18.1143 28.0723 -1239.45 ENERGY: 410100 6417.9629 12352.4472 5125.1190 247.7194 -113895.4607 1304.2846 2.8727 0.0000 35573.2880 -52871.7671 311.6710 -88445.0551 -52686.8028 311.3001 -12288.2645 284.2587 453943.9594 8.1475 10.5844 SMD 410200 -11.5009 -13.4836 4.7184 0 0 -239.175 PRESSURE: 410200 -10789.6 -27.3076 -130.328 -27.3076 -12131.9 -306.758 -151.067 -307.856 -13277.4 GPRESSURE: 410200 1172.24 -222.195 93.378 -93.0781 540.417 -231.919 -206.785 -212.701 -1002.86 PRESSAVG: 410200 843.633 -166.841 0.775226 -166.841 323.746 27.4797 -20.8141 28.3345 -1129.34 GPRESSAVG: 410200 827.132 -172.078 0.577924 -160.505 320.054 24.7527 -22.3382 34.5875 -1129.01 ENERGY: 410200 6382.1426 12292.4301 5111.9607 256.7200 -113469.1846 1203.8214 2.8262 0.0000 35303.3876 -52915.8960 309.3063 -88219.2836 -52727.3080 311.0365 -12066.2996 236.5992 454905.9188 12.6791 6.0579 SMD 410300 -11.8367 -12.8359 4.87953 0 0 -250.439 PRESSURE: 410300 -11149.6 -385.186 -106.545 -385.186 -12481.1 -56.9062 -115.165 -70.5606 -13827.1 GPRESSURE: 410300 759.855 -149.953 88.9594 -216.144 87.5264 -7.02078 -98.6021 -43.5462 -1876.07 PRESSAVG: 410300 801.282 -162.401 72.1423 -162.401 469.161 67.3729 56.9794 61.4831 -1298.74 GPRESSAVG: 410300 808.137 -162.606 81.9534 -165.971 469.215 64.966 52.7484 46.3486 -1307.71 ENERGY: 410300 6401.5199 12168.7439 5100.2930 253.9641 -113533.4669 1310.3986 1.3864 0.0000 35349.7764 -52947.3846 309.7128 -88297.1610 -52761.3629 310.2590 -12485.9276 -342.8966 455319.2213 -9.4312 -10.1211 SMD 410400 -11.3907 -12.8741 4.96225 0 0 -256.256 PRESSURE: 410400 -10705.4 -311.407 159.595 -311.407 -11839.8 -190.355 152.752 -203.788 -13191.2 GPRESSURE: 410400 1120.8 -180.649 256.508 -71.527 571.257 25.8557 188.599 95.3538 -1351.29 PRESSAVG: 410400 869.128 -142.137 -5.85536 -142.137 471.975 93.8886 -11.5484 80.6773 -1288.68 GPRESSAVG: 410400 875.816 -145.98 -9.63628 -148.212 461.765 97.6083 -17.7282 88.0705 -1285.05 ENERGY: 410400 6342.6792 12238.9341 5075.9803 248.7650 -113364.9666 1053.0753 1.4386 0.0000 35464.0350 -52940.0592 310.7138 -88404.0942 -52755.5233 309.7821 -11912.1447 113.5905 455343.5047 17.4731 17.5117 SMD 410500 -11.0545 -12.7897 4.83437 0 0 -247.44 PRESSURE: 410500 -11375.2 -171.625 -320.534 -171.625 -11563.1 -134.257 -329.003 -141.476 -13119 GPRESSURE: 410500 493.461 -72.9125 39.9978 -103.587 782.786 56.8803 -148.208 -86.36 -1146.01 PRESSAVG: 410500 634.275 -84.9666 -113.859 -84.9666 535.989 60.0594 -121.92 48.499 -1247.06 GPRESSAVG: 410500 637.944 -80.2665 -122.718 -82.228 545.513 60.3789 -114.071 48.6232 -1248.19 ENERGY: 410500 6355.8791 12182.7567 5118.0667 270.6146 -113486.2448 1257.2197 1.4327 0.0000 35346.5898 -52953.6854 309.6848 -88300.2753 -52760.0975 309.9636 -12019.1247 43.4133 455113.4820 -25.5989 -21.5785 SMD 410600 -11.3503 -12.4273 4.69779 0 0 -238.021 PRESSURE: 410600 -11279.8 -258.598 -175.547 -258.598 -12139.5 152.773 -175.781 145.912 -13822.3 GPRESSURE: 410600 619.955 -301.919 9.3353 15.9812 108.26 43.1258 7.23402 -106.659 -1606.99 PRESSAVG: 410600 817.484 -107.842 -62.741 -107.842 514.086 59.3602 -65.9766 54.352 -1252.95 GPRESSAVG: 410600 818.293 -102.03 -44.8455 -111.23 509.375 55.6579 -77.6297 42.9027 -1245.19 ENERGY: 410600 6425.3435 12270.6058 5152.6379 260.0057 -113497.4344 1181.4035 1.2687 0.0000 35343.9716 -52862.1978 309.6619 -88206.1694 -52684.6895 309.4560 -12413.8915 -292.9267 456239.6790 26.2075 27.4933 SMD 410700 -10.8508 -12.9887 4.50645 0 0 -224.796 PRESSURE: 410700 -11309.3 92.4488 -113.859 92.4488 -11841.3 -159.82 -129.27 -165.717 -13893.7 GPRESSURE: 410700 880.655 101.11 -52.7398 102.315 318.939 -276.253 -9.97355 -287.935 -1409.62 PRESSAVG: 410700 822.232 -94.6619 -42.9483 -94.6619 425.403 64.44 -50.7763 57.8168 -1183.22 GPRESSAVG: 410700 821.427 -113.294 -56.9311 -87.3433 428.672 61.4494 -45.0376 58.9051 -1183.16 ENERGY: 410700 6407.3603 12327.4711 5094.9515 266.9204 -113485.2083 1249.3365 1.6732 0.0000 35271.4067 -52866.0885 309.0261 -88137.4952 -52676.8376 310.2690 -12348.0916 -70.0094 455689.3671 21.4709 22.3142 SMD 410800 -11.2365 -12.6276 4.69293 0 0 -237.822 PRESSURE: 410800 -10814 -161.775 130.772 -161.775 -11292.7 194.06 123.4 194.172 -13620.3 GPRESSURE: 410800 1351.85 -135.423 160.024 -106.184 990.784 131.732 74.8117 -6.18532 -1210.11 PRESSAVG: 410800 653.078 -110.658 -95.1825 -110.658 583.02 116.755 -108.273 112.406 -1301.95 GPRESSAVG: 410800 648.017 -100.384 -98.2801 -110.402 587.402 122.395 -105.1 121.079 -1306.17 ENERGY: 410800 6431.5619 12331.5930 5077.6087 248.4812 -113642.7080 1323.2212 0.8043 0.0000 35345.7937 -52883.6439 309.6779 -88229.4376 -52697.2782 310.6025 -11908.9981 377.5085 455119.0632 -21.9502 -23.5837 SMD 410900 -11.3771 -12.4492 5.17589 0 0 -271.447 PRESSURE: 410900 -11381.2 -288.668 -264.794 -288.668 -11370.8 40.8603 -273.575 44.6495 -13299.7 GPRESSURE: 410900 806.061 -229.236 -123.557 -179.783 894.04 25.6395 -69.389 -6.30964 -933.986 PRESSAVG: 410900 719.67 -206.941 -128.072 -206.941 449.157 91.5594 -133.369 96.007 -1208.48 GPRESSAVG: 410900 727.771 -206.297 -123.549 -210.996 445.537 83.6486 -136.114 100.538 -1216.78 ENERGY: 410900 6374.1107 12172.3970 5192.5278 250.6084 -113474.0834 1345.4523 2.2426 0.0000 35209.4653 -52927.2792 308.4834 -88136.7446 -52741.5357 309.9858 -12017.2150 255.3716 454677.4836 -13.2181 -14.4913 SMD 411000 -10.9119 -12.4305 4.66116 0 0 -235.753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 411000 -11673.5 -337.852 50.0607 -337.852 -11801.4 163.053 39.2032 158.884 -13228.9 GPRESSURE: 411000 683.879 18.464 280.74 -176.101 485.446 243.726 109.393 80.52 -1211.7 PRESSAVG: 411000 771.693 -186.462 -128.007 -186.462 464.011 151.175 -136.784 151.73 -1119.18 GPRESSAVG: 411000 764.648 -185.14 -127.834 -195.61 469.941 158.763 -139.868 144.313 -1108.07 TIMING: 411000 CPU: 9540.58, 0.0233127/step Wall: 9540.58, 0.0233127/step, 36.193 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 411000 6465.5526 12267.7768 5081.9608 258.8160 -113348.5227 1027.5303 1.7880 0.0000 35224.9846 -53020.1138 308.6194 -88245.0983 -52834.6425 309.3764 -12234.6073 -14.1241 455776.3048 38.8422 42.1742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 411000 WRITING COORDINATES TO DCD FILE AT STEP 411000 WRITING COORDINATES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART VELOCITIES SMD 411100 -10.8593 -12.6578 4.67587 0 0 -236.845 PRESSURE: 411100 -11284.9 -19.9455 134.579 -19.9455 -11922.7 -1.15901 123.719 -14.9909 -12717.5 GPRESSURE: 411100 1265.06 172.287 134.984 44.9946 996.478 155.454 252.86 -22.1388 -662.795 PRESSAVG: 411100 588.457 -142.085 -46.8207 -142.085 486.503 104.672 -58.2571 93.0067 -1173.61 GPRESSAVG: 411100 597.293 -145.008 -46.5885 -130.762 478.395 108.73 -54.9772 94.331 -1174.34 ENERGY: 411100 6359.2633 12209.6643 5172.5085 274.0656 -113962.9037 1572.1892 1.7618 0.0000 35342.2357 -53031.2153 309.6467 -88373.4510 -52847.6952 309.7878 -11975.0378 532.9136 454026.0052 -32.8820 -32.8853 SMD 411200 -11.0244 -12.2439 4.96884 0 0 -257.27 PRESSURE: 411200 -11997.2 84.7686 130.087 84.7686 -12119.5 -130.173 122.811 -136.498 -13037.8 GPRESSURE: 411200 587.883 57.0619 261.199 -142.415 586.3 2.85444 190.156 -201.777 -1044.7 PRESSAVG: 411200 662.811 -115.573 61.1752 -115.573 518.892 161.912 52.9933 151.052 -1183.43 GPRESSAVG: 411200 656.529 -116.45 56.4774 -113.501 524.018 152.93 57.4923 154.404 -1184.64 ENERGY: 411200 6333.7953 12304.7983 5164.1979 275.2705 -113892.8914 1420.1554 1.9374 0.0000 35402.2774 -52990.4593 310.1727 -88392.7367 -52806.1753 310.5112 -12384.8247 43.1622 454894.9480 -0.5751 -1.3641 SMD 411300 -10.9955 -11.6544 4.9613 0 0 -256.815 PRESSURE: 411300 -11766.7 73.5035 -173.496 73.5035 -11911.5 453.331 -177.565 457.051 -13257.3 GPRESSURE: 411300 661.346 -123.086 91.9506 -116.742 407.018 365.975 -87.7261 438.678 -1242.42 PRESSAVG: 411300 670.579 -96.0503 -0.0194169 -96.0503 469.931 80.9839 -5.84369 76.6041 -1061.41 GPRESSAVG: 411300 671.61 -99.0402 4.17853 -107.553 468.283 73.7102 -3.24341 70.4951 -1067.14 ENERGY: 411300 6391.1001 12197.5614 5115.7340 261.1994 -113583.4196 1271.7978 1.3154 0.0000 35287.3759 -53057.3355 309.1660 -88344.7114 -52877.6360 309.5604 -12311.8055 -58.0181 455613.5700 26.3672 24.2515 SMD 411400 -10.8426 -12.1936 4.66879 0 0 -236.562 PRESSURE: 411400 -11421.8 16.1687 62.1712 16.1687 -11950.3 343.206 53.5993 353.772 -13770.2 GPRESSURE: 411400 472.425 100.346 -149.252 -29.6423 581.488 294.409 20.3919 32.8577 -1556.66 PRESSAVG: 411400 751.256 -150.079 21.1506 -150.079 493.387 61.624 16.5639 69.7846 -1211.23 GPRESSAVG: 411400 747.12 -147.126 18.3714 -137.94 491.054 64.2065 2.75258 68.4694 -1208.96 ENERGY: 411400 6456.9130 12262.0294 5048.7509 259.7318 -113622.8839 1315.6875 1.9480 0.0000 35271.4529 -53006.3704 309.0265 -88277.8233 -52823.8882 309.3649 -12380.7685 -167.5830 455074.6728 11.1383 9.7369 SMD 411500 -11.284 -12.8604 4.88498 0 0 -251.651 PRESSURE: 411500 -11260.2 -298.18 -295.703 -298.18 -12125.9 -76.5437 -305.593 -72.0093 -13384.9 GPRESSURE: 411500 632.252 -271.066 -251.801 -240.666 370.896 -38.2275 -267.82 -18.8014 -1382.42 PRESSAVG: 411500 718.757 -95.5336 30.8966 -95.5336 468.676 110.691 24.0136 118.288 -1224.47 GPRESSAVG: 411500 720.496 -98.4243 30.027 -90.9884 472.551 120.016 27.4661 109.966 -1227.12 ENERGY: 411500 6417.1287 12207.0877 5074.5958 247.1965 -113462.6916 1162.0061 1.6670 0.0000 35264.4992 -53088.5106 308.9656 -88353.0098 -52911.0848 309.3868 -12257.0257 -126.4237 456386.7131 -12.3455 -11.3567 SMD 411600 -11.9765 -12.8754 5.22878 0 0 -275.608 PRESSURE: 411600 -11545.6 -401.335 124.073 -401.335 -11990 -33.7928 118.547 -24.1975 -13155.2 GPRESSURE: 411600 720.221 -157.098 63.4794 -331.255 669.492 91.2123 -50.0628 29.0926 -1040.36 PRESSAVG: 411600 785.999 -135.138 -37.6977 -135.138 402.438 64.813 -46.8172 74.7448 -1186.53 GPRESSAVG: 411600 793.978 -125.569 -37.7309 -145.729 400.608 67.5941 -43.3534 85.8369 -1183.95 ENERGY: 411600 6414.2535 12264.9219 5155.3180 281.2364 -113734.9302 1325.3272 1.7885 0.0000 35118.3172 -53173.7674 307.6849 -88292.0846 -52987.3193 308.8632 -12230.2564 116.4521 455730.9594 0.6355 3.5451 SMD 411700 -11.8511 -12.6476 5.18248 0 0 -272.46 PRESSURE: 411700 -11431.5 -259.628 181.113 -259.628 -11637.9 257.52 174.874 258.738 -13264.6 GPRESSURE: 411700 754.696 -174.468 118.515 -251.847 474.948 224.67 -115.568 164.414 -1230.41 PRESSAVG: 411700 600.901 -124.605 67.108 -124.605 504.31 33.642 61.6971 38.4481 -1192.58 GPRESSAVG: 411700 589.674 -126.542 70.2642 -123.315 504.121 29.2656 58.0973 37.0612 -1184.82 ENERGY: 411700 6302.2274 12366.3396 5099.2615 257.1702 -113269.4313 959.7672 1.4031 0.0000 35066.0288 -53217.2336 307.2267 -88283.2624 -53031.2763 308.3920 -12111.3352 -0.2559 455518.4439 -29.1233 -30.3401 SMD 411800 -11.3401 -12.8753 4.88049 0 0 -251.548 PRESSURE: 411800 -11403.5 155.452 226.998 155.452 -11638.3 81.0018 216.359 89.8609 -13454.3 GPRESSURE: 411800 607.787 16.9984 37.3879 70.5326 646.821 84.518 -127.74 -29.8768 -1406.53 PRESSAVG: 411800 545.527 -22.684 165.32 -22.684 530.398 112.299 155.173 118.038 -1018.91 GPRESSAVG: 411800 545.551 -28.4148 166.436 -16.0266 527.84 109.053 159.128 118.22 -1011.92 ENERGY: 411800 6376.7871 12147.6721 5082.3830 238.0274 -113224.9058 987.3343 1.0486 0.0000 35136.0296 -53255.6237 307.8400 -88391.6533 -53072.6249 308.8696 -12165.3566 -50.6417 456413.2252 19.0039 20.4914 SMD 411900 -11.1385 -12.6494 4.95517 0 0 -256.806 PRESSURE: 411900 -11279.7 24.7696 29.7367 24.7696 -11973.1 -74.3807 22.6962 -62.0023 -12360.4 GPRESSURE: 411900 1032.25 -146.921 23.0933 -74.5328 631.098 -198.682 63.5807 -219.091 -412.185 PRESSAVG: 411900 612.929 -97.6154 25.7241 -97.6154 556.297 -0.0116174 17.4502 7.07114 -1142.05 GPRESSAVG: 411900 615.914 -93.4213 18.6468 -111.595 563.246 -3.9785 29.4902 5.58701 -1148.87 ENERGY: 411900 6435.3889 12138.9419 5084.5788 247.6289 -113939.6490 1446.3920 1.1809 0.0000 35353.7660 -53231.7717 309.7477 -88585.5377 -53049.1251 308.2903 -11871.0623 417.0534 454666.4536 9.0585 10.0961 SMD 412000 -11.246 -12.4414 4.92056 0 0 -254.471 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 412000 -12006.7 296.684 -106.378 296.684 -11629.7 34.485 -119.323 45.8746 -13008 GPRESSURE: 412000 494.936 94.3448 -102.171 -13.2637 906.196 -27.6186 -26.7553 -156.769 -937.588 PRESSAVG: 412000 670.845 -35.7647 76.2606 -35.7647 581.402 39.3679 65.851 52.59 -1174.16 GPRESSAVG: 412000 669.538 -37.7003 85.919 -20.2712 580.252 49.7975 54.6212 47.3479 -1172.64 TIMING: 412000 CPU: 9563.85, 0.0232604/step Wall: 9563.85, 0.0232604/step, 36.1054 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 412000 6363.3789 12187.7816 5083.2204 246.1654 -113680.3038 1369.2816 1.2677 0.0000 35226.5330 -53202.6753 308.6330 -88429.2083 -53020.8730 309.0294 -12214.8260 154.5148 454795.4638 26.0291 25.7159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 412000 WRITING COORDINATES TO DCD FILE AT STEP 412000 WRITING COORDINATES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART VELOCITIES SMD 412100 -11.2294 -12.3932 4.57699 0 0 -230.67 PRESSURE: 412100 -11463 -1.49162 -94.4398 -1.49162 -11919.5 -35.8405 -106.314 -23.1772 -13575.6 GPRESSURE: 412100 722.658 -262.027 -63.8847 -12.3975 580.99 94.0722 -63.4214 -64.1689 -1474.4 PRESSAVG: 412100 678.052 -71.2645 -38.2755 -71.2645 592.096 -50.1283 -52.5028 -37.0411 -1224.52 GPRESSAVG: 412100 681.815 -71.845 -38.5695 -70.4741 583.105 -42.6363 -53.7387 -26.5505 -1222.97 ENERGY: 412100 6416.0373 12249.1368 5095.6231 257.9320 -113419.2065 1111.8112 1.3070 0.0000 35042.5219 -53244.8372 307.0208 -88287.3591 -53065.6134 309.2894 -12319.3854 -56.9181 456361.4313 15.2089 13.9836 SMD 412200 -11.0343 -12.5281 4.86057 0 0 -250.442 PRESSURE: 412200 -11488.3 16.5224 -190.451 16.5224 -11651.5 -81.3641 -201.301 -67.8531 -13354 GPRESSURE: 412200 890.657 -184.044 -103.176 -85.647 701.663 130.189 -105.495 101.368 -1333.3 PRESSAVG: 412200 565.569 1.48725 -63.2989 1.48725 560.079 -57.9652 -74.7485 -45.4726 -1093.93 GPRESSAVG: 412200 562.983 -5.91297 -61.2021 -0.798491 559.735 -70.3774 -69.8617 -35.7588 -1095.78 ENERGY: 412200 6326.7050 12124.1877 5123.6065 268.7553 -113473.7635 1197.5132 1.3568 0.0000 35133.8418 -53297.7973 307.8209 -88431.6391 -53116.8240 308.5622 -12164.5841 86.3396 455543.9211 10.5719 8.9789 LDB: ============= START OF LOAD BALANCING ============== 9612.9 LDB: ============== END OF LOAD BALANCING =============== 9612.9 SMD 412300 -10.7053 -12.42 4.9944 0 0 -259.81 PRESSURE: 412300 -11673.3 -508.34 -218.568 -508.34 -11820.8 -141.842 -232.601 -128.166 -13598.7 GPRESSURE: 412300 794.949 -337.887 -182.34 -348.706 474.56 -93.3567 -307.602 -48.9852 -1447.08 PRESSAVG: 412300 522.921 -67.7674 -90.5978 -67.7674 502.583 -40.8205 -102.625 -24.9538 -1093.88 GPRESSAVG: 412300 520.759 -55.3763 -99.2196 -65.0702 508.791 -39.2989 -106.148 -37.3706 -1102.39 ENERGY: 412300 6407.7465 12308.9617 5053.9318 245.0350 -113687.2382 1280.5330 1.3220 0.0000 35099.8538 -53289.8544 307.5231 -88389.7082 -53110.4536 308.8379 -12364.2516 -59.1889 456054.5390 -22.7924 -24.2792 LDB: ============= START OF LOAD BALANCING ============== 9615.26 LDB: TIME 9615.26 LOAD: AVG 1.53926 MAX 1.5791 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25997 LDB: TIME 9615.26 LOAD: AVG 1.53926 MAX 1.5791 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25997 LDB: ============== END OF LOAD BALANCING =============== 9615.26 SMD 412400 -10.7392 -12.259 4.88435 0 0 -252.233 PRESSURE: 412400 -11337.4 119.19 -137.317 119.19 -11395.2 -524.843 -148.185 -518.106 -13634.2 GPRESSURE: 412400 933.255 18.942 -0.894571 171.177 916.849 -185.306 -14.7514 -178.648 -1349.54 PRESSAVG: 412400 596.102 -103.191 65.7445 -103.191 631.023 -34.9792 51.6374 -23.8381 -1209.07 GPRESSAVG: 412400 597.19 -108.034 67.0114 -104.31 629.318 -29.1107 52.1244 -28.9701 -1205.14 ENERGY: 412400 6442.0170 12254.7435 5060.4413 260.0825 -113674.1793 1377.3527 1.1234 0.0000 35072.1030 -53206.3160 307.2800 -88278.4190 -53021.9118 308.9051 -12122.2738 166.8562 455214.4879 6.0165 7.1235 SMD 412500 -11.0327 -12.3037 5.08165 0 0 -266.011 PRESSURE: 412500 -11940.6 -194.683 -230.49 -194.683 -11952.1 -104.626 -245.036 -109.738 -13425.5 GPRESSURE: 412500 340.893 -234.826 -89.8472 -64.221 105.437 -86.187 -215.874 -160.352 -1623.02 PRESSAVG: 412500 693.403 -115.708 48.5139 -115.708 504.91 -32.7124 37.4721 -33.8463 -1160.11 GPRESSAVG: 412500 691.841 -125.999 52.1801 -114.474 503.345 -34.6271 23.5675 -32.6078 -1161.86 ENERGY: 412500 6360.2415 12165.6395 5095.4012 256.6979 -113358.4367 942.3383 2.4581 0.0000 35327.1181 -53208.5421 309.5142 -88535.6602 -53017.4133 309.0900 -12439.3909 -392.2310 455426.6961 12.7341 11.1094 SMD 412600 -11.2609 -12.3343 4.78803 0 0 -245.68 PRESSURE: 412600 -11489.2 -157.851 -128.318 -157.851 -11306.5 -446.784 -138.125 -451.448 -13237 GPRESSURE: 412600 921.259 -286.346 -116.959 -210.099 720.469 -351.768 -97.8468 -305.011 -1174.9 PRESSAVG: 412600 641.879 -141.152 -94.4498 -141.152 544.446 -149.077 -108.295 -152.248 -1177.24 GPRESSAVG: 412600 645.041 -126.113 -94.9997 -132.014 545.342 -154.031 -92.2585 -145.696 -1171.19 ENERGY: 412600 6293.9194 12303.7531 5025.0988 257.0818 -113658.5521 1228.0954 2.1625 0.0000 35234.3361 -53314.1048 308.7013 -88548.4409 -53124.3007 308.8083 -12010.8996 155.6102 455979.9754 3.0270 6.3979 SMD 412700 -11.4928 -12.5803 4.99256 0 0 -259.96 PRESSURE: 412700 -11767.9 -439.531 20.1296 -439.531 -11950.3 -228.915 6.60043 -237.085 -13351.6 GPRESSURE: 412700 491.299 -400.411 12.8512 -295.267 440.134 -126.043 35.2647 -228.455 -1344.33 PRESSAVG: 412700 514.232 -131.431 -31.6565 -131.431 547.438 -32.2501 -44.4944 -38.3041 -1080.06 GPRESSAVG: 412700 512.556 -138.268 -36.0043 -141.663 554.84 -27.8161 -42.5068 -37.7545 -1087.26 ENERGY: 412700 6411.9800 12212.0834 5074.3147 234.0743 -113673.3438 1185.7086 1.2206 0.0000 35155.0220 -53398.9402 308.0064 -88553.9622 -53216.7613 308.4689 -12356.6123 -137.6326 456524.0804 -6.1307 -6.6217 SMD 412800 -10.9849 -12.2718 4.96298 0 0 -257.974 PRESSURE: 412800 -11053.1 -224.844 32.3153 -224.844 -11736.7 -19.2052 10.6171 -31.7889 -13078.4 GPRESSURE: 412800 1134.19 -214.568 231.313 -221.755 511.353 82.0606 10.8332 39.8077 -1038.7 PRESSAVG: 412800 701.43 -188.314 55.6152 -188.314 530.394 -133.486 36.5314 -144.371 -1104.67 GPRESSAVG: 412800 708.377 -188.205 64.1912 -180.893 517.424 -128.356 33.7316 -152.556 -1105.04 ENERGY: 412800 6281.0483 12194.5547 5068.4643 256.0265 -113864.4025 1395.8962 2.9733 0.0000 35179.8628 -53485.5763 308.2241 -88665.4391 -53300.4936 308.7432 -11956.0498 202.2823 455408.7793 42.3860 40.2529 SMD 412900 -10.4662 -12.1299 4.70451 0 0 -240.085 PRESSURE: 412900 -11580.1 -203.71 -198.212 -203.71 -11359.1 54.9466 -213.967 46.4296 -13516.8 GPRESSURE: 412900 653.175 -83.7908 54.9177 -108.242 788.185 43.5595 -47.8901 -48.2304 -1319.53 PRESSAVG: 412900 738.896 -101.543 -6.15446 -101.543 497.98 -55.1246 -26.8106 -65.2419 -1260.35 GPRESSAVG: 412900 739.714 -90.815 -15.5745 -110.387 499.769 -66.0755 -24.2647 -66.5352 -1262.2 ENERGY: 412900 6374.9704 12176.3393 5104.2026 253.1015 -113538.9515 1207.1723 2.0981 0.0000 34938.0881 -53482.9792 306.1058 -88421.0673 -53301.7903 307.6477 -12152.0025 40.6104 456741.7555 -7.8258 -7.5723 SMD 413000 -11.2176 -12.3065 4.59986 0 0 -232.884 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 413000 -12085.9 -247.316 210.263 -247.316 -11420.2 240.571 189.343 242.686 -13551.6 GPRESSURE: 413000 386.906 -300.714 271.991 -178.934 578.416 309.918 173.728 224.387 -1395.97 PRESSAVG: 413000 700.463 -128.286 94.7601 -128.286 577.361 -58.1937 74.4845 -60.3245 -1256.61 GPRESSAVG: 413000 694.379 -130.977 102.402 -130.411 584.458 -51.5656 68.3012 -51.6227 -1262.01 TIMING: 413000 CPU: 9587.06, 0.0232147/step Wall: 9587.06, 0.0232147/step, 36.028 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 413000 6432.3253 12312.7718 5068.1942 258.3163 -113705.1274 1199.0221 2.0131 0.0000 34880.5014 -53551.9833 305.6013 -88432.4847 -53373.6383 306.9283 -12352.5582 -143.5504 456582.9854 7.0729 5.6093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 413000 WRITING COORDINATES TO DCD FILE AT STEP 413000 WRITING COORDINATES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART VELOCITIES SMD 413100 -11.8361 -12.2954 5.37567 0 0 -286.856 PRESSURE: 413100 -11569.7 -293.241 -85.3829 -293.241 -11372.2 -114.211 -99.3384 -105.923 -13656.7 GPRESSURE: 413100 885.667 -82.2426 -125.089 -106.784 655.625 -74.2274 -26.0374 -113.454 -1097.15 PRESSAVG: 413100 736.367 -150.903 33.8701 -150.903 508.471 -55.8824 14.0185 -51.7808 -1277.27 GPRESSAVG: 413100 732.751 -158.204 22.7207 -146.604 514.706 -62.2738 8.9929 -54.7799 -1265.88 ENERGY: 413100 6321.3190 12171.7980 5048.2073 241.6405 -113927.1910 1410.2169 1.6684 0.0000 35135.9099 -53596.4310 307.8390 -88732.3410 -53411.2569 307.7212 -12199.5165 148.0467 455071.7704 -10.8103 -6.1410 SMD 413200 -11.5251 -12.1749 5.24257 0 0 -277.677 PRESSURE: 413200 -11894.8 -38.3531 -40.3343 -38.3531 -12105.9 284.383 -56.6352 296.132 -13421.2 GPRESSURE: 413200 478.682 245.268 104.389 43.7975 256.259 306.945 107.166 213.245 -1223.31 PRESSAVG: 413200 664.09 -165.818 -37.0347 -165.818 666.329 -13.481 -49.1959 -3.68563 -1275.62 GPRESSAVG: 413200 667.4 -164.912 -35.1587 -167.779 656.847 -10.5761 -46.8298 -2.23103 -1278.74 ENERGY: 413200 6316.4422 12177.7725 5033.5875 252.2481 -113698.7495 1280.9466 1.5139 0.0000 34985.7011 -53650.5376 306.5230 -88636.2387 -53468.2905 307.4909 -12473.9885 -162.7893 455730.0677 18.2654 15.1700 SMD 413300 -11.2029 -12.276 4.83525 0 0 -249.447 PRESSURE: 413300 -11479.5 -253.322 96.5029 -253.322 -11644.4 153.897 77.4008 153.694 -13648.7 GPRESSURE: 413300 600.498 -246.77 130.522 -171.122 590.197 -18.4678 -84.9684 102.524 -1609.91 PRESSAVG: 413300 610.324 -81.2979 -16.4508 -81.2979 607.266 100.277 -31.6906 106.341 -1263.05 GPRESSAVG: 413300 615.462 -70.3156 -17.7674 -83.4996 604.452 98.4064 -29.1786 96.5604 -1260.98 ENERGY: 413300 6362.1451 12146.1385 5031.1657 242.5817 -113850.6379 1427.4738 1.3995 0.0000 34989.6882 -53650.0454 306.5579 -88639.7336 -53467.7604 307.1539 -12257.5601 -139.7370 456062.0413 -15.1518 -13.6889 SMD 413400 -11.1994 -12.7177 4.97728 0 0 -259.385 PRESSURE: 413400 -11357.8 -20.7622 -0.995968 -20.7622 -12131.5 257.351 -17.8636 245.609 -13268.4 GPRESSURE: 413400 751.815 -169.321 75.7447 177.511 278.135 89.4685 103.147 220.839 -1116.64 PRESSAVG: 413400 656.379 -174.579 70.3296 -174.579 488.253 93.4713 50.4996 85.9878 -1127.13 GPRESSAVG: 413400 652.308 -188.479 77.1681 -168.626 502.212 86.8248 51.825 91.8171 -1131.62 ENERGY: 413400 6335.2381 12046.6243 5091.9471 235.8955 -113796.9387 1287.8167 2.0815 0.0000 35130.3389 -53666.9966 307.7902 -88797.3356 -53479.9504 306.9684 -12252.5572 -28.8977 456107.9672 5.8339 7.6324 SMD 413500 -11.556 -12.8279 4.98554 0 0 -260.028 PRESSURE: 413500 -11491.2 -110.181 -118.557 -110.181 -11626.1 100.464 -126.394 93.8983 -12634.8 GPRESSURE: 413500 1039.65 -53.1702 -98.4256 15.5853 840.534 -50.6732 -130.585 169.109 -541.803 PRESSAVG: 413500 774.124 -96.0953 3.59842 -96.0953 538.002 112.109 -7.00329 103.714 -1228.72 GPRESSAVG: 413500 773.131 -95.208 4.93801 -100.802 530.932 119.691 -5.53796 104.667 -1228.72 ENERGY: 413500 6338.9177 12236.8394 5063.7148 247.5560 -114166.2253 1639.8889 1.3638 0.0000 34992.3128 -53645.6318 306.5809 -88637.9445 -53456.8762 306.9626 -11917.3841 446.1262 456427.5881 27.8012 25.1134 SMD 413600 -11.3514 -12.5954 4.53189 0 0 -228.578 PRESSURE: 413600 -11746.1 -118.536 -38.1534 -118.536 -12170.6 197.557 -43.2067 200.364 -13217 GPRESSURE: 413600 882.324 -138.067 60.2751 -222.027 466.13 111.071 47.5549 316.209 -1016.21 PRESSAVG: 413600 613.537 -170.612 138.593 -170.612 464.186 22.6432 134.437 21.0716 -1155.36 GPRESSAVG: 413600 612.528 -171.919 130.71 -157.661 469.114 26.258 127.423 18.0014 -1158.82 ENERGY: 413600 6378.4255 12160.4780 5031.0142 245.9609 -113990.1762 1495.1020 0.7230 0.0000 34940.2077 -53738.2649 306.1244 -88678.4725 -53552.5255 307.0032 -12377.8912 110.7483 456448.1003 -25.8776 -25.7248 SMD 413700 -11.0067 -12.0194 5.0186 0 0 -262.464 PRESSURE: 413700 -11598.3 177.693 -79.6815 177.693 -12142.8 -211.096 -83.453 -211.427 -13737 GPRESSURE: 413700 698.425 81.1913 142.259 -91.2706 393.712 -38.5911 43.16 -173.396 -1219.63 PRESSAVG: 413700 714.808 -176.317 126.689 -176.317 485.39 -44.9261 122.951 -42.3213 -1160.75 GPRESSAVG: 413700 710.978 -171.796 130.763 -188.76 491.555 -50.6275 126.161 -29.4216 -1156.42 ENERGY: 413700 6362.5901 12224.9294 5051.9492 250.8076 -113678.7933 1182.8031 0.1479 0.0000 34937.8368 -53667.7291 306.1036 -88605.5659 -53480.0554 306.7419 -12492.6873 -42.4962 456564.6873 13.1489 15.3722 SMD 413800 -10.6469 -11.959 5.51411 0 0 -296.961 PRESSURE: 413800 -11462.7 165.35 37.296 165.35 -12151.9 171.567 27.2438 164.183 -13604.8 GPRESSURE: 413800 734.764 27.8441 -49.629 2.9428 393.24 -94.7464 175.023 -23.9452 -1440.36 PRESSAVG: 413800 596.28 -69.994 122.764 -69.994 512.947 -14.1723 115.692 -18.1427 -1198.8 GPRESSAVG: 413800 603.004 -68.9282 124.533 -80.1769 501.261 -15.0486 119.183 -33.9611 -1197.97 ENERGY: 413800 6369.4537 12236.2281 5075.2572 256.7007 -113777.6362 1151.6426 0.6702 0.0000 34997.6883 -53689.9953 306.6280 -88687.6836 -53503.7085 306.6246 -12406.4947 -104.1173 455909.8964 -29.8576 -31.2344 SMD 413900 -10.7308 -12.0457 5.26274 0 0 -279.565 PRESSURE: 413900 -11294.9 -540.13 -12.627 -540.13 -11955.3 377.798 -29.1436 372.221 -13437.4 GPRESSURE: 413900 759.365 -444.81 -78.976 -388.422 468.293 228.198 -188.34 256.705 -1141.32 PRESSAVG: 413900 803.729 -105.077 16.9942 -105.077 306.983 50.7641 3.77873 44.3164 -1097.98 GPRESSAVG: 413900 798.816 -106.403 15.4639 -91.7967 297.724 52.6586 0.404326 40.2506 -1096.85 ENERGY: 413900 6302.4110 12127.7227 5013.3891 245.0379 -113936.4507 1352.1526 1.5839 0.0000 35195.7117 -53698.4419 308.3629 -88894.1536 -53514.9663 307.5269 -12229.2070 28.7795 455449.9609 4.2445 -0.1025 SMD 414000 -11.1507 -11.9826 4.9291 0 0 -256.454 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 414000 -11366 -117.156 105.237 -117.156 -11745.1 -51.0034 86.5252 -58.0623 -13062.9 GPRESSURE: 414000 833.81 -140.059 84.3378 -55.1349 561.743 -99.7716 181.439 -149.324 -987.325 PRESSAVG: 414000 747.682 -147.392 52.0696 -147.392 457.919 35.7211 36.2029 27.09 -1215.52 GPRESSAVG: 414000 743.484 -152.104 49.7758 -145.926 471.895 38.6778 47.4436 30.8807 -1218.78 TIMING: 414000 CPU: 9610.19, 0.0231261/step Wall: 9610.19, 0.0231261/step, 35.884 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 414000 6281.2955 12285.1961 5073.8507 257.0973 -113711.4487 1240.4791 2.7143 0.0000 34727.1434 -53843.6723 304.2576 -88570.8157 -53661.7744 306.5759 -12058.0385 136.0762 456435.4759 -3.3075 -1.1327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 414000 WRITING COORDINATES TO DCD FILE AT STEP 414000 WRITING COORDINATES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART VELOCITIES SMD 414100 -11.3191 -12.3986 4.99192 0 0 -260.888 PRESSURE: 414100 -12286.5 -0.586978 121.34 -0.586978 -12329.3 557.306 106.071 551.473 -13492.4 GPRESSURE: 414100 -91.434 -92.1374 136.79 -82.7341 -179.766 141.469 -191.004 453.227 -1555.96 PRESSAVG: 414100 606.32 -107.17 18.6535 -107.17 394.754 -51.1149 2.44719 -60.1653 -1018.88 GPRESSAVG: 414100 607.738 -103.932 22.3397 -107.07 392.616 -57.9752 -4.4539 -52.5908 -1025.4 ENERGY: 414100 6372.8295 12038.3390 5031.2503 269.8241 -113674.6638 1149.0126 1.3368 0.0000 34987.4650 -53824.6064 306.5384 -88812.0714 -53640.8806 306.3058 -12702.7319 -609.0519 455631.0621 -5.9349 -8.3487 SMD 414200 -11.176 -12.2042 4.81878 0 0 -248.928 PRESSURE: 414200 -10942.9 -293.234 -112.323 -293.234 -11662.1 -44.0647 -124.78 -49.6151 -13028.5 GPRESSURE: 414200 1223.55 -58.4367 -95.1819 -90.5857 528.387 -70.0674 96.7028 81.1892 -836.967 PRESSAVG: 414200 703.132 -174.844 74.6166 -174.844 453.22 58.2163 59.6584 55.9361 -1099.52 GPRESSAVG: 414200 709.016 -167.212 72.6827 -173.346 456.037 71.8571 62.2674 57.71 -1099.86 ENERGY: 414200 6267.1529 12285.4857 5069.5326 243.2301 -114207.3545 1525.0923 1.1617 0.0000 35054.8581 -53760.8412 307.1289 -88815.6994 -53577.9234 307.1564 -11877.8048 304.9911 454577.7053 18.9448 21.7324 SMD 414300 -10.9906 -12.0833 4.76311 0 0 -245.129 PRESSURE: 414300 -11391.9 -530.61 -347.128 -530.61 -12067.2 104.712 -358.616 101.135 -12998.2 GPRESSURE: 414300 1058.36 -366.882 -259.71 -257.559 389.178 171.926 -160.848 76.0892 -726.088 PRESSAVG: 414300 798.933 -36.9902 -16.3057 -36.9902 422.571 46.4365 -28.3917 42.5199 -1204.17 GPRESSAVG: 414300 805.009 -50.6074 4.12877 -33.8849 416.637 37.4816 -24.1752 38.1023 -1199.75 ENERGY: 414300 6321.4007 12230.1054 5068.6646 257.6618 -113945.2194 1308.2767 1.2873 0.0000 35121.4717 -53636.3511 307.7125 -88757.8228 -53447.9838 307.9431 -12152.4145 240.4830 454353.5384 5.7793 7.2992 SMD 414400 -10.8268 -11.9355 4.73542 0 0 -243.275 PRESSURE: 414400 -11449.4 -21.8222 -105.796 -21.8222 -12081.2 -227.35 -112.808 -233.752 -13394.9 GPRESSURE: 414400 721.579 73.2816 -227.44 92.063 323.75 -29.8166 0.726667 1.80285 -1280.02 PRESSAVG: 414400 912.355 -118.604 67.6274 -118.604 241.806 3.822 58.4307 -2.38776 -1158.47 GPRESSAVG: 414400 907.389 -122.33 45.4344 -122.9 249.507 -1.79069 56.7 6.69578 -1159.04 ENERGY: 414400 6388.6242 12242.3322 5081.7636 232.8036 -113910.8593 1353.2614 0.6638 0.0000 34941.9842 -53669.4263 306.1399 -88611.4105 -53489.8031 308.1700 -12308.5062 -78.2311 455507.2875 -1.4350 -0.7148 SMD 414500 -10.7651 -12.111 4.76579 0 0 -245.454 PRESSURE: 414500 -11571.4 -277.059 -509.012 -277.059 -11404 103.315 -521.249 99.662 -13145 GPRESSURE: 414500 872.369 12.7769 -345.009 5.05452 1030.11 118.701 -233.992 143.939 -842.528 PRESSAVG: 414500 837.474 -79.9388 -80.8373 -79.9388 435.163 -17.192 -92.1404 -21.8021 -1281.21 GPRESSAVG: 414500 835.9 -73.1602 -80.5542 -79.2655 428.15 -15.7849 -85.9316 -32.5244 -1277.39 ENERGY: 414500 6329.6114 12316.1708 5055.1175 220.4824 -114097.5347 1526.3058 1.4066 0.0000 34986.5391 -53661.9010 306.5303 -88648.4402 -53473.8928 306.8753 -12040.1644 353.3172 455458.3668 -2.8563 -4.4464 SMD 414600 -10.8283 -12.1106 4.86645 0 0 -252.518 PRESSURE: 414600 -11461.3 -531.207 -456.49 -531.207 -12015.1 -94.7858 -467.516 -95.1836 -13053.7 GPRESSURE: 414600 895.711 -226.152 -304.76 -245.565 388.526 33.1004 -186.935 73.4078 -1143.72 PRESSAVG: 414600 740.157 -204.041 -131.71 -204.041 410.116 23.2059 -142.029 23.6614 -1153.68 GPRESSAVG: 414600 740.116 -193.077 -120.119 -213.398 412.193 23.8765 -138.307 23.6123 -1151.89 ENERGY: 414600 6310.6947 12195.9446 5073.9628 261.5761 -113772.7084 1269.7084 1.2285 0.0000 35075.8095 -53583.7839 307.3124 -88659.5934 -53401.8939 307.4004 -12176.6716 46.8395 456322.2143 -1.1358 0.1388 SMD 414700 -10.9175 -11.7781 4.9411 0 0 -257.774 PRESSURE: 414700 -11550.9 -302.779 -434.719 -302.779 -11920.2 -211.276 -451.258 -213.893 -13176.5 GPRESSURE: 414700 500.179 -262.697 -273.802 -188.812 281.539 -169.603 -286.751 -20.0281 -1289.03 PRESSAVG: 414700 832.625 -199.34 8.80246 -199.34 408.003 -45.4186 -5.16272 -47.7374 -1248.34 GPRESSAVG: 414700 828.374 -212.251 -0.378708 -197.908 407.358 -57.7062 -4.06724 -43.7781 -1253.35 ENERGY: 414700 6378.0913 12276.5480 5045.1126 251.6394 -113973.3210 1263.7261 2.1374 0.0000 35133.1598 -53622.9065 307.8149 -88756.0663 -53440.0615 307.5224 -12215.8712 -169.1041 457148.9766 -2.5696 -5.8740 SMD 414800 -10.8473 -11.4053 5.34836 0 0 -286.139 PRESSURE: 414800 -11286 -220.465 -174.852 -220.465 -11714.3 109.534 -184.834 104.201 -13075.6 GPRESSURE: 414800 697.115 8.66133 136.056 -305.032 585.455 218.278 -38.3335 142.705 -1026.32 PRESSAVG: 414800 687.313 -238.698 -6.28198 -238.698 334.236 103.208 -18.6603 99.6576 -1096.75 GPRESSAVG: 414800 688.595 -226.947 -9.75007 -243.472 330.851 117.491 -25.2326 92.8364 -1101.95 ENERGY: 414800 6424.4755 12182.1639 5033.2554 249.7647 -113913.5069 1386.4744 1.3255 0.0000 34945.5368 -53690.5106 306.1711 -88636.0474 -53503.1914 307.3165 -12025.2782 85.4165 456062.9039 -25.0680 -27.5008 SMD 414900 -11.3776 -11.8047 5.43474 0 0 -292.211 PRESSURE: 414900 -10897 -390.924 -313.493 -390.924 -11978.4 -61.5193 -322.737 -65.8596 -13234.1 GPRESSURE: 414900 1016.29 -338.068 -43.4946 -187.743 620.271 -121.459 50.7648 -16.3474 -1019.19 PRESSAVG: 414900 864.742 -142.027 31.2367 -142.027 338.141 38.4811 22.5164 31.543 -1207.47 GPRESSAVG: 414900 862.199 -153.863 46.1684 -128.686 334 48.3476 22.1743 33.3441 -1196.62 ENERGY: 414900 6325.1100 12145.9116 5052.7298 243.3807 -113966.8573 1527.9753 1.2967 0.0000 35005.5408 -53664.9124 306.6968 -88670.4532 -53477.5340 306.7994 -12036.5025 205.7911 456846.2866 -1.5300 -0.1405 SMD 415000 -11.2678 -12.4162 5.23667 0 0 -278.518 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 415000 -10940.9 -499.161 5.46659 -499.161 -11795.7 -181.29 -3.41852 -181.416 -13204.3 GPRESSURE: 415000 964.016 -233.904 231.727 -226.419 407.515 -156.889 53.8586 -59.4075 -1106.22 PRESSAVG: 415000 865.691 -151.34 87.6837 -151.34 396.832 -58.7393 77.7564 -60.0895 -1205.27 GPRESSAVG: 415000 870.954 -137.181 79.9784 -152.979 395.388 -64.6952 74.413 -55.7145 -1206.7 TIMING: 415000 CPU: 9633.49, 0.0233063/step Wall: 9633.49, 0.0233063/step, 36.1572 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 415000 6263.7818 12172.6357 5049.7839 239.7524 -113897.8984 1342.3468 0.8542 0.0000 35261.5469 -53567.1967 308.9397 -88828.7436 -53379.1423 307.5913 -11980.3148 88.4376 456412.2186 19.0845 19.8814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING COORDINATES TO DCD FILE AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES SMD 415100 -11.4922 -12.4853 4.42336 0 0 -222.08 PRESSURE: 415100 -10974 -236.732 -126.557 -236.732 -11721.2 386.941 -132.701 388.916 -13213.6 GPRESSURE: 415100 978.537 -54.8705 94.4679 -36.4993 532.187 285.794 -68.1711 339.798 -1227.81 PRESSAVG: 415100 868.924 -91.2012 23.9113 -91.2012 410.425 7.92824 16.3904 9.5561 -1216.92 GPRESSAVG: 415100 870.673 -89.2659 31.5059 -95.8257 415.885 6.56324 13.4808 3.77569 -1219.1 ENERGY: 415100 6400.6120 12169.0659 5014.9100 230.5462 -113956.2904 1364.2265 0.3516 0.0000 35334.0018 -53442.5764 309.5745 -88776.5782 -53251.4764 307.6648 -11969.5746 94.3060 456665.1946 20.8087 22.4868 SMD 415200 -11.5946 -12.4455 4.71023 0 0 -242.081 PRESSURE: 415200 -11762.3 36.1355 293.189 36.1355 -12054.4 159.39 282.478 167.889 -13237.6 GPRESSURE: 415200 544.515 95.6147 321.661 157.493 291.88 -3.81756 226.714 -33.1955 -1171.63 PRESSAVG: 415200 865.586 -66.5025 38.0898 -66.5025 350.957 67.5694 30.8104 74.0217 -1247.52 GPRESSAVG: 415200 868.25 -80.4606 35.7119 -67.3039 361.362 61.8866 27.7842 78.3992 -1244.72 ENERGY: 415200 6527.9661 12299.7480 5087.5879 238.7894 -113863.3289 1429.4554 0.6655 0.0000 34935.3855 -53343.7311 306.0821 -88279.1166 -53162.3755 308.2118 -12351.4272 -111.7466 456916.9789 -10.3248 -5.0347 SMD 415300 -11.2846 -12.7364 4.88295 0 0 -254.151 PRESSURE: 415300 -11617.2 -82.5706 409.628 -82.5706 -12177.1 156.253 402.96 160.459 -13322.4 GPRESSURE: 415300 915.123 79.913 496.905 210.449 376.959 6.25254 313.594 167.726 -1042.16 PRESSAVG: 415300 691.815 -6.34652 13.8937 -6.34652 389.163 86.0465 7.86257 93.1528 -1079.64 GPRESSAVG: 415300 694.257 -8.70235 3.35498 -2.5529 381.828 85.9758 12.6148 99.8665 -1078.93 ENERGY: 415300 6416.4392 12284.9867 5073.3704 245.0286 -113932.3467 1394.9153 0.2868 0.0000 35079.0381 -53438.2816 307.3407 -88517.3196 -53257.4637 307.8474 -12372.2134 83.3088 456954.5300 0.4452 -0.9471 SMD 415400 -10.7646 -12.7342 4.90259 0 0 -255.584 PRESSURE: 415400 -11449.1 -359.363 118.733 -359.363 -11690.1 86.6331 102.717 86.4922 -13699.1 GPRESSURE: 415400 707.277 -192.932 177.396 -179.649 594.837 18.592 38.3532 25.1812 -1321.22 PRESSAVG: 415400 815.922 -105.781 159.222 -105.781 471.11 102.134 147.108 105.148 -1208.01 GPRESSAVG: 415400 810.187 -100.667 165.612 -104.86 462.426 102.77 133.14 103.552 -1211.63 ENERGY: 415400 6330.6237 12128.9565 5085.8287 234.2624 -113829.5519 1531.7098 1.0948 0.0000 35060.5628 -53456.5132 307.1788 -88517.0760 -53264.4393 308.0370 -12279.4560 -6.3689 456927.3217 26.3402 20.3275 SMD 415500 -11.3212 -11.9978 5.03921 0 0 -265.147 PRESSURE: 415500 -11480.8 -45.9059 -118.985 -45.9059 -11724.4 104.818 -132.615 107.952 -13833.3 GPRESSURE: 415500 498.332 -96.8625 -141.866 -197.69 439.391 224.886 -66.5676 143.861 -1792.41 PRESSAVG: 415500 758.446 -21.2362 138.727 -21.2362 553.891 104.379 121.392 107.213 -1263.38 GPRESSAVG: 415500 757.831 -22.617 137.577 -20.2899 550.276 105.846 125.74 93.5655 -1264.93 ENERGY: 415500 6309.7141 12077.2482 5092.7658 227.0130 -113643.8518 1296.9989 1.3221 0.0000 35192.2931 -53446.4967 308.3330 -88638.7898 -53258.2069 307.7550 -12346.1738 -284.8973 457595.6507 16.3199 14.3939 SMD 415600 -11.7065 -12.0493 5.19395 0 0 -275.967 PRESSURE: 415600 -11685 -527.4 135.197 -527.4 -11382.3 -174.002 127.015 -175.785 -13320.9 GPRESSURE: 415600 729.952 -379.405 2.7097 -425.078 548.587 -41.5568 72.0323 -81.6646 -1172.19 PRESSAVG: 415600 915.127 -133.793 144.274 -133.793 415.561 70.8848 132.149 70.421 -1310.36 GPRESSAVG: 415600 912.71 -128.871 143.371 -137.249 423.521 69.7582 131.62 71.2764 -1311.75 ENERGY: 415600 6367.9697 12227.3647 5057.0554 233.6259 -113845.6431 1373.0964 0.9177 0.0000 35155.0646 -53430.5488 308.0068 -88585.6134 -53240.7719 307.7673 -12129.4446 35.4480 457426.1866 6.7748 8.1586 SMD 415700 -11.2993 -12.3563 4.90455 0 0 -255.929 PRESSURE: 415700 -11795.1 -108.22 380.963 -108.22 -11915.1 -83.1367 359.97 -90.8014 -13941.1 GPRESSURE: 415700 451.992 80.4525 327.662 -18.3432 61.1639 -99.966 322.266 49.7731 -1675.16 PRESSAVG: 415700 715.891 -196.064 125.192 -196.064 524.974 -9.65586 111.607 -12.4047 -1259.7 GPRESSAVG: 415700 719.767 -190.688 116.076 -200.476 526.001 -11.0715 112.323 -1.67376 -1250.14 ENERGY: 415700 6459.6484 12307.6754 5090.4631 242.4389 -113718.3683 1322.3191 2.4190 0.0000 34936.4769 -53356.9275 306.0917 -88293.4045 -53177.4862 308.0700 -12550.4313 -387.3338 457386.5689 -6.2771 -1.4586 SMD 415800 -10.7027 -12.4314 4.85668 0 0 -252.673 PRESSURE: 415800 -11700.2 -33.3273 213.096 -33.3273 -12037.2 274.74 195.973 273.498 -13716.6 GPRESSURE: 415800 385.571 93.1804 139.571 120.461 245.54 105.384 68.1478 133.872 -1366.97 PRESSAVG: 415800 704.79 -57.9276 149.043 -57.9276 547.647 125.179 126.141 121.255 -1147.66 GPRESSAVG: 415800 705.317 -67.5239 168.265 -43.993 546.987 124.525 129.964 108.587 -1153.7 ENERGY: 415800 6442.8569 12236.8044 5017.6409 238.8296 -113887.1999 1274.8323 2.2914 0.0000 35272.0960 -53401.8484 309.0322 -88673.9445 -53215.4794 308.3467 -12484.6668 -245.2865 455752.8489 34.9262 32.8664 SMD 415900 -10.7514 -12.0516 5.11657 0 0 -270.8 PRESSURE: 415900 -11070 28.3013 57.8809 28.3013 -11379.1 177.21 42.2207 168.115 -13283.3 GPRESSURE: 415900 922.598 -12.5796 28.5496 -111.677 780.725 250.873 31.7613 300.683 -826.788 PRESSAVG: 415900 724.534 -16.0887 207.114 -16.0887 548.018 52.1016 190.406 45.9753 -1286.24 GPRESSAVG: 415900 722.136 -13.468 194.114 -27.647 545.817 51.3391 195.026 47.5309 -1278.72 ENERGY: 415900 6243.0691 12303.7200 5087.6128 262.6559 -113611.9977 1269.5301 2.4787 0.0000 35127.2070 -53315.7242 307.7627 -88442.9312 -53128.4048 308.3099 -11910.7964 292.1781 455799.1217 -4.5623 -3.5903 SMD 416000 -11.2138 -12.4821 5.1908 0 0 -276.026 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 416000 -11672.4 77.264 139.169 77.264 -12471.1 -445.46 128.341 -454.798 -13192.8 GPRESSURE: 416000 469.252 70.1355 161.613 203.656 139.923 -479.892 176.815 -206.625 -824.559 PRESSAVG: 416000 616.199 7.92898 136.701 7.92898 441.415 61.5392 125.336 50.4653 -1167.72 GPRESSAVG: 416000 619.333 6.5853 134.996 6.78095 446.301 56.2727 115.751 51.2141 -1172.41 TIMING: 416000 CPU: 9656.72, 0.0232301/step Wall: 9656.72, 0.0232301/step, 36.0325 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 416000 6305.1783 12285.9107 5079.8534 248.3365 -113576.8497 1105.3131 1.2428 0.0000 35301.5575 -53249.4574 309.2903 -88551.0149 -53064.5678 308.5014 -12445.4338 -71.7948 455985.6541 -36.7014 -35.5932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 416000 WRITING COORDINATES TO DCD FILE AT STEP 416000 WRITING COORDINATES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART VELOCITIES SMD 416100 -11.6217 -12.817 4.7793 0 0 -247.505 PRESSURE: 416100 -12004.4 -326.333 141.323 -326.333 -11810.3 -77.9649 124.493 -80.4929 -13325.7 GPRESSURE: 416100 186.887 -193.361 185.562 -176.695 445.3 -297.509 305.964 25.0984 -1251.84 PRESSAVG: 416100 788.359 -15.6289 121.029 -15.6289 488.223 -18.4668 108.516 -25.1301 -1236.89 GPRESSAVG: 416100 788.014 -14.1504 118.058 -13.987 483.832 -12.2827 108.653 -17.4222 -1242.55 ENERGY: 416100 6395.9178 12205.4445 5097.7889 245.8817 -113635.7669 1264.5485 1.7525 0.0000 35130.6726 -53293.7602 307.7931 -88424.4329 -53110.9046 308.4124 -12380.1124 -206.5523 455795.5638 13.2312 9.7666 SMD 416200 -12.2137 -12.9197 5.05089 0 0 -266.444 PRESSURE: 416200 -11361.2 90.0777 367.991 90.0777 -11983 191.834 364.911 186.438 -13700.6 GPRESSURE: 416200 804.721 81.9871 211.147 -157.012 465.369 165.763 125.561 -7.84635 -1457.71 PRESSAVG: 416200 723.956 -111.145 122.427 -111.145 496.94 92.5053 114.453 89.2786 -1302.44 GPRESSAVG: 416200 724.009 -108.235 127.052 -110.352 501.503 99.2459 135.256 75.9794 -1304.99 ENERGY: 416200 6392.6822 12220.2595 5093.3111 261.9175 -113724.3077 1302.8519 0.8014 0.0000 35043.5528 -53408.9311 307.0298 -88452.4840 -53229.7658 308.5841 -12348.2931 -62.5408 456284.8261 -27.1822 -26.4924 LDB: ============= START OF LOAD BALANCING ============== 9705.8 LDB: ============== END OF LOAD BALANCING =============== 9705.8 SMD 416300 -12.1296 -12.836 5.04541 0 0 -266.133 PRESSURE: 416300 -11185.8 -144.955 447.104 -144.955 -11199.3 246.704 435.754 246.731 -13413.6 GPRESSURE: 416300 914.369 -130.643 454.763 -115.502 927.548 161.927 387.381 110.027 -1368.94 PRESSAVG: 416300 693.144 -40.7287 191.243 -40.7287 489.815 118.353 184.963 114.118 -1125.65 GPRESSAVG: 416300 689.057 -44.6611 192.816 -38.1105 486.763 119.906 160.907 115.771 -1119.8 ENERGY: 416300 6316.3551 12276.6457 5096.0472 260.6118 -113959.0430 1422.1677 1.2218 0.0000 35173.0234 -53412.9703 308.1642 -88585.9937 -53228.7843 308.2401 -11932.9114 157.6600 455582.3094 19.1030 18.6738 LDB: ============= START OF LOAD BALANCING ============== 9708.13 LDB: TIME 9708.14 LOAD: AVG 1.53436 MAX 1.59033 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25215 LDB: TIME 9708.14 LOAD: AVG 1.53436 MAX 1.59033 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25215 LDB: ============== END OF LOAD BALANCING =============== 9708.14 SMD 416400 -11.5053 -12.7482 4.82499 0 0 -250.888 PRESSURE: 416400 -11268.1 -195.976 36.8322 -195.976 -11528.7 288.064 18.4037 288.588 -13227 GPRESSURE: 416400 866.426 -129.194 237.307 -113.321 839.943 218.15 158.914 -9.25389 -1110.37 PRESSAVG: 416400 683.849 -114.967 40.4719 -114.967 567.958 83.7274 24.868 84.5225 -1236.03 GPRESSAVG: 416400 681.316 -105.62 44.5262 -116.265 572.736 70.4138 35.3517 100.401 -1234.24 ENERGY: 416400 6323.3525 12305.7786 5077.5756 245.7948 -114030.4879 1445.2367 1.7198 0.0000 35246.3063 -53384.7235 308.8062 -88631.0298 -53198.8453 308.5487 -12007.9234 198.6674 455765.7623 5.2578 6.6048 SMD 416500 -11.2921 -13.0061 5.28147 0 0 -282.673 PRESSURE: 416500 -11066.7 234.313 -47.0196 234.313 -11923.1 290.432 -64.7815 285.056 -12999.4 GPRESSURE: 416500 1051.73 -109.489 74.8369 -43.4951 774.994 11.3923 146.07 -42.9196 -726.943 PRESSAVG: 416500 736.255 -84.3228 243.705 -84.3228 461.681 -12.5479 227.137 -14.7605 -1188.42 GPRESSAVG: 416500 742.589 -88.9376 237.917 -74.3945 462.424 -6.6072 228.766 -21.4672 -1190.35 ENERGY: 416500 6376.1978 12233.4072 5074.7543 248.2761 -113900.6848 1562.1616 1.6799 0.0000 34922.3020 -53481.9059 305.9675 -88404.2079 -53301.3921 308.6472 -11996.3734 366.5934 455296.9588 3.1720 4.8879 SMD 416600 -11.0504 -12.1576 5.2432 0 0 -280.084 PRESSURE: 416600 -11481.2 -230.062 286.835 -230.062 -11777.5 68.1757 274.45 58.5263 -13031.2 GPRESSURE: 416600 709.544 -75.8864 303.487 -310.138 741.86 -234.148 284.748 100.044 -981.397 PRESSAVG: 416600 726.826 -91.9302 28.9453 -91.9302 413.003 -25.4967 15.9077 -36.4254 -1083.35 GPRESSAVG: 416600 724.469 -104.382 29.6176 -96.0196 413.82 -18.5331 19.2023 -38.8026 -1076.08 ENERGY: 416600 6387.3944 12191.8317 5095.0377 257.5651 -113429.7605 1036.7790 1.9039 0.0000 35046.1447 -53413.1041 307.0525 -88459.2488 -53221.5319 307.4280 -12096.6731 156.6693 455721.2813 18.8258 20.7377 SMD 416700 -11.1956 -12.217 5.12104 0 0 -271.666 PRESSURE: 416700 -11868 256.07 -128.575 256.07 -12238.5 68.5281 -144.364 62.2011 -13231.1 GPRESSURE: 416700 678.421 206.156 35.1736 268.738 372.838 109.082 60.4216 23.0152 -1281.12 PRESSAVG: 416700 741.489 -26.2626 147.943 -26.2626 363.848 -1.06078 134.445 -7.51152 -1108.22 GPRESSAVG: 416700 744.834 -10.4052 155.391 -38.4646 358.193 -3.53362 121.623 -0.346692 -1111.19 ENERGY: 416700 6359.7837 12209.5835 5117.0085 254.5057 -113563.9294 1254.3930 2.4527 0.0000 34997.8664 -53368.3359 306.6295 -88366.2023 -53180.4387 307.4292 -12445.8444 -76.6190 455007.8281 -0.9608 -2.7202 SMD 416800 -11.2436 -12.6646 4.98412 0 0 -262.222 PRESSURE: 416800 -12151.3 3.21198 -462.481 3.21198 -11881.7 60.2518 -471.905 63.2695 -13319.4 GPRESSURE: 416800 501.556 -27.0369 -280.541 -22.5085 561.195 -66.2998 -311.244 21.7119 -1082.66 PRESSAVG: 416800 739.714 -15.6742 -7.49813 -15.6742 412.384 9.23048 -22.0775 6.86444 -1193.72 GPRESSAVG: 416800 737.08 -28.9836 -19.1637 -5.13218 415.046 13.0971 -18.0156 -6.51193 -1201.12 ENERGY: 416800 6463.8481 12044.1094 5060.6164 271.3111 -113828.6989 1368.0048 1.2728 0.0000 35272.9266 -53346.6096 309.0394 -88619.5362 -53161.1970 308.6673 -12450.8014 -6.6373 454604.4494 -13.8753 -16.3320 SMD 416900 -11.3017 -12.6486 4.73956 0 0 -245.3 PRESSURE: 416900 -11711.4 -118.446 -475.243 -118.446 -11648.4 236.213 -488.957 245.229 -12955.2 GPRESSURE: 416900 445.111 -225.888 -159.066 -261.119 727.991 95.8871 -100.573 206.283 -972.294 PRESSAVG: 416900 656.445 -20.1805 52.596 -20.1805 438.567 81.8859 42.2331 89.6452 -1191.83 GPRESSAVG: 416900 645.69 -10.7621 50.259 -40.4588 437.968 73.8377 45.7422 96.0499 -1192.64 ENERGY: 416900 6359.5681 12248.5350 5083.8179 254.6626 -113559.1325 1204.3764 1.4174 0.0000 35101.3792 -53305.3759 307.5365 -88406.7551 -53119.0773 308.6960 -12105.0199 66.9359 455386.2076 -32.2711 -36.3268 SMD 417000 -11.3017 -12.5688 4.96156 0 0 -260.794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 417000 -11057.7 -13.6601 152.21 -13.6601 -11605.1 112.511 137.817 108.498 -13336.2 GPRESSURE: 417000 1034.71 60.0016 192.561 -227.948 658.404 -16.6851 174.827 37.7271 -1218.18 PRESSAVG: 417000 723.485 -42.064 65.2334 -42.064 481.117 33.5164 52.451 36.2259 -1172.74 GPRESSAVG: 417000 733.483 -36.0568 71.3938 -36.0838 479.361 46.7097 57.6689 29.0211 -1175.4 TIMING: 417000 CPU: 9680.04, 0.0233215/step Wall: 9680.04, 0.0233215/step, 36.1678 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 417000 6350.2997 12249.8414 5086.8825 241.2509 -113856.3568 1494.5074 1.3122 0.0000 35211.6068 -53220.6558 308.5022 -88432.2626 -53036.1446 308.3512 -11999.6558 158.3105 454846.1759 10.6195 12.4819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 417000 WRITING COORDINATES TO DCD FILE AT STEP 417000 WRITING COORDINATES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART VELOCITIES SMD 417100 -11.5086 -12.4256 4.99159 0 0 -262.95 PRESSURE: 417100 -11697.2 -152.445 167.467 -152.445 -11374.4 243.004 160.653 238.841 -12894 GPRESSURE: 417100 672.564 -201.063 159.031 -223.085 753.824 364.898 102.904 234.813 -870.339 PRESSAVG: 417100 663.814 -46.2962 88.1847 -46.2962 416.622 162.862 77.1643 157.3 -1151.36 GPRESSAVG: 417100 668.048 -53.7119 86.442 -30.5681 426.153 155.172 77.1735 169.685 -1149.06 ENERGY: 417100 6384.4102 12282.8886 5036.0258 255.9529 -113801.8707 1346.6319 0.7135 0.0000 35222.8758 -53272.3721 308.6009 -88495.2479 -53090.5709 309.3011 -11988.5446 185.3497 455669.3616 -23.6406 -18.2870 SMD 417200 -11.5283 -12.6426 5.20724 0 0 -278.002 PRESSURE: 417200 -11476.5 212.798 226.898 212.798 -11763.3 542.802 223.193 543.581 -12821.2 GPRESSURE: 417200 894.472 164.813 270.594 10.674 519.552 428.121 182.354 461.295 -824.624 PRESSAVG: 417200 695.773 -42.8395 -25.4279 -42.8395 479.649 87.2047 -30.7376 83.2082 -1139.49 GPRESSAVG: 417200 692.937 -41.5991 -31.0874 -48.8464 468.049 75.3809 -36.2646 92.1361 -1131.15 ENERGY: 417200 6335.2874 12278.0492 5070.8703 241.8765 -113891.4073 1437.0175 0.4229 0.0000 35299.5011 -53228.3824 309.2723 -88527.8835 -53039.2347 309.4575 -12020.3235 196.4666 455386.1113 11.9781 9.9468 SMD 417300 -11.3443 -13.0853 5.37604 0 0 -289.8 PRESSURE: 417300 -12037.5 -83.4735 52.4556 -83.4735 -12109 -206.738 47.8549 -199.026 -13275.8 GPRESSURE: 417300 538.13 -40.1216 200.104 79.2213 536.019 -327.741 162.925 -504.169 -1164.59 PRESSAVG: 417300 708.014 -62.6363 34.6839 -62.6363 416.937 111.126 32.2948 113.616 -1148.89 GPRESSAVG: 417300 706.362 -64.9272 37.7446 -64.4026 424.545 123.621 27.7304 100.36 -1146.2 ENERGY: 417300 6390.8093 12172.6423 5094.0146 252.3030 -113723.2836 1288.6384 1.0905 0.0000 35305.8704 -53217.9150 309.3281 -88523.7854 -53031.3260 309.1786 -12474.0916 -30.1467 456024.7812 -7.9813 -5.0976 SMD 417400 -11.3601 -13.2236 5.14704 0 0 -273.959 PRESSURE: 417400 -11328.5 -50.3932 -423.459 -50.3932 -11840.7 254.096 -434.359 257.752 -13128 GPRESSURE: 417400 841.133 0.255242 -307.612 -62.0836 548.847 4.39294 -219.221 203.506 -1058.35 PRESSAVG: 417400 712.874 -86.6612 -48.7719 -86.6612 456.215 139.789 -56.5402 146.49 -1236.55 GPRESSAVG: 417400 714.502 -85.7776 -38.1494 -87.8408 458.321 130.285 -53.7152 139.829 -1243.86 ENERGY: 417400 6421.5653 12393.4111 5062.6058 274.1063 -113559.9648 1229.0389 0.5851 0.0000 34950.0506 -53228.6016 306.2106 -88178.6523 -53043.4452 308.6116 -12099.0812 110.5437 455484.7530 -22.4872 -23.6781 SMD 417500 -11.2219 -12.9575 4.83134 0 0 -252.093 PRESSURE: 417500 -11534.5 -241.209 -76.7596 -241.209 -12334.6 272.25 -85.9029 275.674 -13000.7 GPRESSURE: 417500 832.775 -77.9459 -26.9598 -13.3305 157.226 22.8515 -50.4947 280.763 -1022.15 PRESSAVG: 417500 750.47 -17.672 -45.468 -17.672 522.477 75.3208 -55.1153 78.6133 -1193.48 GPRESSAVG: 417500 752.495 -16.6579 -42.0692 -11.5634 517.942 81.6782 -53.7668 93.0918 -1196.06 ENERGY: 417500 6392.0421 12339.2107 5084.1960 251.9686 -113706.7770 1375.1306 0.9212 0.0000 35046.0632 -53217.2447 307.0518 -88263.3079 -53029.1935 308.7475 -12289.9322 -10.7166 455055.0776 26.4894 24.7924 SMD 417600 -11.1819 -12.7638 4.94723 0 0 -260.215 PRESSURE: 417600 -12132.5 -28.6206 -136.523 -28.6206 -11732.3 95.2607 -149.634 100.861 -13222 GPRESSURE: 417600 707.779 29.8996 46.2695 52.2382 785.527 140.525 -24.8385 71.7813 -978.369 PRESSAVG: 417600 639.983 -41.0981 -2.45042 -41.0981 501.561 211.377 -11.6553 216.827 -1146.69 GPRESSAVG: 417600 632.658 -38.6743 -11.3525 -46.844 500.806 211.774 -6.39781 215.246 -1138.53 ENERGY: 417600 6533.2670 12209.8500 5087.0048 248.5735 -113737.7498 1340.8294 0.9679 0.0000 35165.6130 -53151.6441 308.0992 -88317.2571 -52972.7464 309.3545 -12362.2563 171.6454 455583.2578 -1.7169 -1.6872 SMD 417700 -10.8248 -12.246 4.9906 0 0 -263.298 PRESSURE: 417700 -11462.6 -150.686 -359.474 -150.686 -11891.3 96.5903 -373.26 95.1524 -12889.8 GPRESSURE: 417700 1093.88 -242.58 -124.304 -201.883 721.668 0.682815 -250.867 100.577 -936.39 PRESSAVG: 417700 560.038 -88.0738 -51.1721 -88.0738 569.452 85.8819 -68.6386 87.7347 -1173.45 GPRESSAVG: 417700 563.758 -94.7956 -50.7949 -81.0895 565.722 76.6992 -71.9159 83.0918 -1178.93 ENERGY: 417700 6353.7848 12290.9473 5072.8688 247.1497 -113654.7241 1153.8908 1.0185 0.0000 35440.4391 -53094.6250 310.5071 -88535.0641 -52906.2440 309.0701 -12081.2313 293.0513 455031.9298 -14.6546 -16.4835 SMD 417800 -10.6329 -12.3766 4.70635 0 0 -243.618 PRESSURE: 417800 -11034.8 83.2064 334.159 83.2064 -11585.6 242.074 322.436 244.302 -13089.1 GPRESSURE: 417800 1176.25 -197.863 268.208 2.17093 563.816 -41.1019 301.132 163.882 -960.6 PRESSAVG: 417800 716.302 -44.0505 49.0256 -44.0505 525.699 49.596 37.2381 50.943 -1276.29 GPRESSAVG: 417800 712.248 -47.4888 58.3836 -46.6381 527.19 56.5349 33.9435 53.122 -1281.03 ENERGY: 417800 6371.2905 12202.3346 5056.3185 237.6280 -113466.6230 1247.1406 0.6513 0.0000 35221.5234 -53129.7360 308.5891 -88351.2594 -52945.5191 309.5386 -11903.1389 259.8213 454549.2790 -11.4284 -13.8640 SMD 417900 -10.735 -12.4568 4.48238 0 0 -228.126 PRESSURE: 417900 -12190 -199.85 -79.8009 -199.85 -11245.3 314.934 -100.987 328.353 -13126 GPRESSURE: 417900 214.787 -44.8082 -59.6724 -3.64666 827.748 397.166 -150.798 195.097 -1049.39 PRESSAVG: 417900 561.154 -94.809 71.252 -94.809 574.527 46.4881 55.4378 54.3654 -1139.25 GPRESSAVG: 417900 563.456 -86.9945 52.3531 -99.996 576.006 41.4096 57.6253 57.1614 -1132.78 ENERGY: 417900 6347.5683 12387.5438 5039.2422 259.7609 -113467.6172 1190.4924 2.1436 0.0000 35076.7930 -53164.0731 307.3210 -88240.8660 -52977.9893 308.4470 -12187.1098 -2.2841 455804.7344 -1.1884 2.2272 SMD 418000 -10.7293 -12.5885 4.58557 0 0 -235.365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 418000 -12183.7 -23.373 -45.6696 -23.373 -11544.8 130.256 -66.7242 138.296 -13073.2 GPRESSURE: 418000 -36.3103 141.298 83.9265 116.383 475.038 205.662 -163.18 180.182 -1281.44 PRESSAVG: 418000 613.508 -82.032 48.1577 -82.032 565.699 46.3713 26.1476 57.3864 -1153.47 GPRESSAVG: 418000 618.052 -79.4355 64.8532 -72.1707 559.306 56.4101 23.6194 51.7171 -1157.39 TIMING: 418000 CPU: 9703.37, 0.0233259/step Wall: 9703.37, 0.0233259/step, 36.1681 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 418000 6321.2897 12206.8499 5039.2686 259.5494 -113174.3268 1058.7125 2.0313 0.0000 35032.3397 -53254.2856 306.9316 -88286.6254 -53069.3435 308.2897 -12267.2178 -280.9049 455936.0482 8.5790 6.6555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 418000 WRITING COORDINATES TO DCD FILE AT STEP 418000 WRITING COORDINATES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART VELOCITIES SMD 418100 -10.797 -12.7851 4.59453 0 0 -236.057 PRESSURE: 418100 -11314.6 69.6915 -138.991 69.6915 -11835.5 -130.469 -164.032 -132.956 -12800.8 GPRESSURE: 418100 947.76 172.7 -56.1678 105.33 795.899 -147.962 -171.093 -124.305 -832.566 PRESSAVG: 418100 528.197 -87.5631 43.629 -87.5631 577.163 74.7254 19.4096 78.0922 -1050.19 GPRESSAVG: 418100 527.006 -94.3869 39.9111 -95.9831 578.762 71.1959 22.7686 83.4343 -1057.33 ENERGY: 418100 6356.8756 12140.7473 5038.6094 239.7896 -113500.1032 1318.0127 4.5443 0.0000 35190.1116 -53211.4126 308.3139 -88401.5242 -53027.3159 308.3311 -11983.6481 303.6977 455175.7924 18.3910 16.1447 SMD 418200 -10.781 -12.5057 4.7616 0 0 -247.734 PRESSURE: 418200 -12023.9 -88.4778 -237.972 -88.4778 -11775.4 110.859 -254.172 108.443 -13405.9 GPRESSURE: 418200 3.15015 173.835 -218.854 86.521 633.733 2.8664 -63.0721 89.9893 -1356.06 PRESSAVG: 418200 603.508 -62.4415 -61.1589 -62.4415 519.931 48.4851 -83.5912 45.1117 -1100.98 GPRESSAVG: 418200 599.471 -63.8342 -63.1125 -65.0733 523.268 47.1886 -81.0611 35.4549 -1093.81 ENERGY: 418200 6476.4539 12308.4604 5026.3457 250.4426 -113474.5895 1149.7107 2.4364 0.0000 35093.7790 -53166.9609 307.4699 -88260.7399 -52989.6394 308.7498 -12401.7297 -239.7244 455882.2213 7.4846 9.6422 SMD 418300 -11.0178 -12.0596 4.64803 0 0 -239.913 PRESSURE: 418300 -11708.2 30.0096 -371.204 30.0096 -10778.1 181.265 -386.761 182.204 -13203.2 GPRESSURE: 418300 550.528 72.8973 -373.377 61.506 1103.34 46.6025 -459.284 221.392 -946.387 PRESSAVG: 418300 603.26 -42.3859 29.3261 -42.3859 571.066 2.37263 14.9489 2.34029 -1116.39 GPRESSAVG: 418300 600.31 -33.809 26.7047 -39.0405 567.381 -0.394496 18.9072 0.658658 -1112.35 ENERGY: 418300 6380.8065 12104.6423 5059.1290 264.4751 -113634.7313 1305.7267 2.8994 0.0000 35333.4102 -53183.6421 309.5694 -88517.0523 -52997.1105 309.6990 -11896.4931 235.8270 456157.4068 19.3129 18.4453 SMD 418400 -11.2641 -12.7049 4.8302 0 0 -252.64 PRESSURE: 418400 -11689 239.367 -259.103 239.367 -11416.1 9.16505 -274.172 15.2563 -13786.3 GPRESSURE: 418400 331.801 62.2714 -234.87 191.188 472.118 20.9215 -170.945 25.1668 -1849.36 PRESSAVG: 418400 567.969 -2.99967 -32.655 -2.99967 627.065 47.0493 -49.3732 50.8012 -1204.11 GPRESSAVG: 418400 568.541 -19.3411 -17.8221 9.00923 629.328 45.4191 -65.3604 52.1631 -1204.79 ENERGY: 418400 6399.6746 12396.7048 5047.4750 247.8675 -113496.3427 1183.3778 3.7703 0.0000 35072.9042 -53144.5685 307.2870 -88217.4727 -52960.6454 309.1647 -12297.1342 -348.4794 457118.3626 -3.0264 -2.3062 SMD 418500 -11.611 -13.3212 4.80186 0 0 -250.74 PRESSURE: 418500 -11341.7 -269.616 -93.8465 -269.616 -11581.5 -439.89 -106.752 -429.646 -13130.8 GPRESSURE: 418500 735.86 -211.732 96.0396 -320.373 599.359 -268.167 97.3196 -171.621 -1132.42 PRESSAVG: 418500 602.342 -9.93014 -3.38247 -9.93014 460.038 38.1709 -16.6033 47.418 -1097.97 GPRESSAVG: 418500 602.846 -0.394561 -24.0485 -20.5978 470.684 33.2312 -7.05943 56.1591 -1106.24 ENERGY: 418500 6364.5817 12323.3410 5107.0806 247.9287 -113173.4512 975.0858 4.1464 0.0000 35054.1944 -53097.0925 307.1230 -88151.2869 -52912.6978 307.9584 -12017.9888 67.5983 456904.1035 -11.8634 -10.9019 SMD 418600 -11.6243 -12.9814 4.68167 0 0 -242.459 PRESSURE: 418600 -11850.6 28.819 -88.7135 28.819 -12148.2 248.981 -97.5884 268.861 -13657.6 GPRESSURE: 418600 294.001 -30.5936 -8.53644 208.812 272.808 142.685 -73.7062 204.147 -1576.11 PRESSAVG: 418600 750.497 -72.0636 8.91357 -72.0636 503.118 15.2443 -2.13005 29.2361 -1231.28 GPRESSAVG: 418600 748.483 -75.8482 15.4644 -64.3403 495.999 25.339 -4.57219 29.9096 -1222.08 ENERGY: 418600 6390.1568 12186.8185 5037.7619 251.6810 -113518.0617 1075.6548 4.6497 0.0000 35409.6459 -53161.6931 310.2373 -88571.3390 -52979.1957 309.2026 -12552.1396 -336.4343 455541.3795 7.4438 7.4687 SMD 418700 -11.2745 -13.0852 4.49693 0 0 -229.693 PRESSURE: 418700 -11517.4 -113.724 210.379 -113.724 -11566.6 325.285 199.679 346.386 -13296.7 GPRESSURE: 418700 639.684 -214.91 259.801 -237.789 799.735 173.843 209.329 193.022 -1244.25 PRESSAVG: 418700 678.585 71.2167 79.7711 71.2167 544.786 110.065 71.1475 131.112 -1222.82 GPRESSAVG: 418700 683.692 77.3689 77.3933 63.7476 537.352 113.711 62.7254 116.614 -1227.77 ENERGY: 418700 6335.6593 12266.4670 5057.2111 244.4567 -113248.5037 1091.4111 3.2692 0.0000 35043.4877 -53206.5417 307.0292 -88250.0294 -53022.9451 308.6081 -12126.8777 65.0571 455227.9938 0.1831 -2.2428 SMD 418800 -11.2607 -13.2904 4.92896 0 0 -259.779 PRESSURE: 418800 -11238.4 -38.7905 51.0358 -38.7905 -11867.7 -36.1076 43.6055 -25.6086 -13102.6 GPRESSURE: 418800 765.035 -149.321 148.436 -15.4575 670.462 -32.8507 -27.1208 7.6323 -1155.09 PRESSAVG: 418800 684.367 -1.13785 80.5207 -1.13785 543.121 7.76995 69.7232 21.4717 -1214.66 GPRESSAVG: 418800 684.955 -14.2895 82.4449 4.56885 548.739 3.57062 82.1943 30.5587 -1216.68 ENERGY: 418800 6380.2344 12100.9062 5039.7996 253.7834 -113244.3009 921.6225 1.6019 0.0000 35316.6313 -53229.7216 309.4224 -88546.3529 -53051.8735 308.3335 -12069.5516 93.4704 455449.9505 4.2756 5.6715 SMD 418900 -11.0865 -12.8726 5.17798 0 0 -277.15 PRESSURE: 418900 -11526.8 213.183 227.561 213.183 -11613.6 401.465 212.102 409.737 -13753.1 GPRESSURE: 418900 363.437 157.724 214.407 231.318 548.524 254.182 288.624 172.259 -1519.66 PRESSAVG: 418900 652.564 -8.34935 -23.285 -8.34935 444.333 7.95174 -38.6177 18.6498 -1182.59 GPRESSAVG: 418900 648.84 -6.15569 -19.2836 -14.1094 448.426 9.79042 -51.9915 11.1841 -1177.1 ENERGY: 418900 6352.4542 12278.9703 5078.8107 265.0252 -113477.5785 979.5967 2.2824 0.0000 35306.8115 -53213.6275 309.3363 -88520.4390 -53028.8670 309.1565 -12297.8617 -202.5679 454637.7945 -28.5630 -26.6116 SMD 419000 -11.0167 -12.4086 4.93986 0 0 -260.676 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 419000 -11628.6 -183.351 -59.7332 -183.351 -11658.1 635.318 -75.203 646.304 -13271.8 GPRESSURE: 419000 808.297 -146.501 1.5449 -108.257 564.187 287.143 -50.1725 438.388 -1183 PRESSAVG: 419000 702.344 -81.6696 4.12347 -81.6696 571.486 18.6944 -10.2014 25.5648 -1205.66 GPRESSAVG: 419000 711.04 -73.4622 1.57215 -72.5218 569.689 13.3601 -6.73656 35.6465 -1198.64 TIMING: 419000 CPU: 9726.84, 0.0234722/step Wall: 9726.84, 0.0234722/step, 36.3885 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 419000 6435.4403 12225.9639 5102.5512 245.1696 -113693.4208 1210.9368 2.3105 0.0000 35211.6750 -53259.3734 308.5028 -88471.0485 -53068.2654 308.6299 -12186.1606 63.1616 453980.6252 22.7231 27.3633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 419000 WRITING COORDINATES TO DCD FILE AT STEP 419000 WRITING COORDINATES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART VELOCITIES SMD 419100 -10.9532 -12.3617 4.61191 0 0 -237.96 PRESSURE: 419100 -11901.1 -175.811 -57.9584 -175.811 -11827.7 139.463 -66.4454 149.616 -13741.5 GPRESSURE: 419100 489.493 -124.723 42.2037 -171.008 431.491 210.752 -108.168 217.302 -1499.08 PRESSAVG: 419100 623.913 -46.2124 96.9643 -46.2124 438.872 56.6747 84.5096 71.3495 -1119.74 GPRESSAVG: 419100 625.649 -48.2197 99.6785 -49.1811 439.279 65.8722 88.1829 69.0109 -1123.37 ENERGY: 419100 6444.4342 12177.7510 5054.2782 240.0764 -113122.6007 888.7403 1.9862 0.0000 35163.2704 -53152.0640 308.0787 -88315.3344 -52961.1809 308.3024 -12490.0957 -192.6991 454837.9761 -18.9845 -19.4799 SMD 419200 -10.8162 -12.5147 4.35262 0 0 -220.013 PRESSURE: 419200 -12085.3 -117.777 -131.384 -117.777 -11931.4 -417.957 -148.39 -422.972 -13396.8 GPRESSURE: 419200 606.739 -65.3788 -84.6318 -59.2341 637.546 -85.8261 -41.0969 -137.251 -996.509 PRESSAVG: 419200 552.855 30.814 3.25944 30.814 441.669 -38.6031 -7.73668 -37.2265 -1095.38 GPRESSAVG: 419200 549.341 31.5392 3.52272 20.3456 449.976 -38.6075 -7.24959 -29.5912 -1105.04 ENERGY: 419200 6488.5946 12113.3641 5118.2698 256.7849 -113561.7476 1205.7455 2.8559 0.0000 35183.7750 -53192.3577 308.2584 -88376.1327 -53009.9106 308.6889 -12471.1593 82.5920 453086.7933 -33.6193 -35.2395 SMD 419300 -11.1027 -12.3575 4.82424 0 0 -252.851 PRESSURE: 419300 -12162 -137.855 -376.829 -137.855 -11500.4 -309.739 -386.167 -322.419 -13479.6 GPRESSURE: 419300 680.179 -145.635 -319.523 -42.6465 873.296 -100.374 -178.167 -107.611 -1226.36 PRESSAVG: 419300 674.696 -147.307 78.036 -147.307 518.186 -6.83668 65.7422 -16.2303 -1075.7 GPRESSAVG: 419300 673.851 -151.903 70.8258 -138.052 516.178 -7.51938 65.9579 -21.1115 -1076.52 ENERGY: 419300 6395.5392 12216.4651 5064.1733 255.2471 -113536.2636 1143.0342 2.4565 0.0000 35354.2088 -53105.1393 309.7516 -88459.3481 -52913.6878 308.3800 -12380.6570 109.0385 453767.9681 39.0617 37.8357 SMD 419400 -10.6797 -12.695 4.61372 0 0 -238.294 PRESSURE: 419400 -12091.6 -152.287 -142.189 -152.287 -12007.1 -483.53 -155.246 -490.29 -13444.1 GPRESSURE: 419400 396.554 -122.714 72.5802 -198.482 415.444 -134.304 240.504 -295.955 -1220.52 PRESSAVG: 419400 584.427 75.6759 -28.6667 75.6759 550.226 -41.8514 -39.6028 -50.9482 -1171.99 GPRESSAVG: 419400 571.668 89.8256 -22.9831 60.411 544.889 -39.0741 -37.8789 -56.2202 -1172.77 ENERGY: 419400 6448.3641 12230.6500 5038.7931 246.4209 -113147.3525 913.0893 2.1397 0.0000 35180.4187 -53087.4767 308.2289 -88267.8954 -52905.6664 309.1517 -12514.2426 -136.1742 455212.1825 -12.4444 -18.7372 SMD 419500 -10.8086 -13.0207 4.46587 0 0 -228.09 PRESSURE: 419500 -10786.7 -348.347 152.986 -348.347 -11321.9 -367.363 139.756 -365.999 -13273.4 GPRESSURE: 419500 1166.16 -110.386 -30.194 -490.869 1057.98 -98.9342 178.643 -130.606 -1125.01 PRESSAVG: 419500 617.458 -92.1868 -37.7181 -92.1868 494.516 1.88593 -51.5101 -3.13729 -1129.05 GPRESSAVG: 419500 620.559 -95.9206 -43.0684 -81.388 492.587 -2.14431 -56.3765 -13.8306 -1123.61 ENERGY: 419500 6421.7626 12151.1757 5076.4197 257.6647 -113429.2506 1154.5872 2.0184 0.0000 35173.3039 -53192.3183 308.1666 -88365.6222 -53005.2810 308.7025 -11794.0197 366.3756 453905.2843 -5.6917 -3.4892 SMD 419600 -11.2519 -12.9405 4.82155 0 0 -252.872 PRESSURE: 419600 -11281.4 16.4303 148.648 16.4303 -11624.3 -17.2506 140.751 -22.9327 -13295.1 GPRESSURE: 419600 722.771 -161.251 108.729 -157.935 475.331 252.803 141.75 -3.83251 -1329.37 PRESSAVG: 419600 738.254 -92.6447 -70.9834 -92.6447 618.615 -8.09663 -80.225 -9.00958 -1256.83 GPRESSAVG: 419600 735.68 -105.16 -70.2021 -100.929 615.09 -13.3291 -74.6423 7.68023 -1248.13 ENERGY: 419600 6451.2773 12059.9378 5092.2504 248.6727 -113527.3550 1136.5620 2.4189 0.0000 35283.5967 -53252.6392 309.1329 -88536.2359 -53067.5593 308.8501 -12066.9336 -43.7549 454757.6993 33.3449 34.2137 SMD 419700 -11.4493 -13.371 4.76202 0 0 -248.806 PRESSURE: 419700 -11212.6 58.4668 -213.777 58.4668 -12164.4 207.414 -218.795 205.757 -13590.5 GPRESSURE: 419700 785.6 -80.174 47.3592 117.03 267.103 106.765 -190.393 128.046 -1347.12 PRESSAVG: 419700 773.02 -71.5435 30.9919 -71.5435 415.288 9.00363 24.6427 2.19851 -1215.41 GPRESSAVG: 419700 780.884 -63.3867 41.2927 -71.7784 423.346 12.5775 6.42117 -6.10444 -1224.95 ENERGY: 419700 6408.9707 12143.3527 5059.7903 257.2174 -113524.5616 1111.6674 1.9866 0.0000 35349.4116 -53192.1649 309.7096 -88541.5765 -52995.2316 309.4964 -12322.4823 -98.1382 455018.2455 -9.0349 -6.9064 SMD 419800 -11.4285 -13.5157 4.87023 0 0 -256.394 PRESSURE: 419800 -11090.8 -140.501 43.8912 -140.501 -12152.3 -179.538 39.6474 -180.288 -13272.2 GPRESSURE: 419800 844.84 -238.826 1.21877 -45.1633 149.741 -189.529 204.902 -65.2458 -1080.36 PRESSAVG: 419800 844.191 -82.8393 -24.682 -82.8393 408.875 90.3854 -27.7783 88.013 -1225.15 GPRESSAVG: 419800 839.383 -80.5269 -27.6178 -57.7031 403.978 79.8698 -15.2106 88.0032 -1219.27 ENERGY: 419800 6445.7282 12193.1679 5083.3920 261.2812 -113682.9273 1368.2765 1.3200 0.0000 35168.5122 -53161.2494 308.1246 -88329.7616 -52979.9374 308.8615 -12171.7578 -28.5922 455675.8757 9.3044 8.0305 SMD 419900 -11.1236 -13.1868 4.79914 0 0 -251.524 PRESSURE: 419900 -11437.1 -250.808 438.094 -250.808 -12225.6 -39.9075 436.201 -40.8769 -13651.5 GPRESSURE: 419900 854.737 -254.702 10.9581 -186.866 339.808 -142.069 106.564 -86.7591 -1502.95 PRESSAVG: 419900 884.003 -103.249 -26.406 -103.249 426.402 -153.129 -30.6849 -155.208 -1248.26 GPRESSAVG: 419900 884.491 -104.52 -43.3802 -109.871 431.261 -147.298 -30.603 -152.504 -1242.69 ENERGY: 419900 6441.8064 12213.8678 5094.5000 230.1749 -113741.6609 1305.6951 0.6161 0.0000 35280.9368 -53174.0639 309.1096 -88455.0007 -52976.6297 308.4558 -12438.0656 -102.8013 455869.2193 20.7140 24.3542 SMDTITLE: TS CURRENT_POSITION FORCE SMD 420000 -11.1486 -13.1492 4.65094 0 0 -241.296 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 420000 -10407.2 -494.328 379.244 -494.328 -11474.8 445.2 363.606 440.752 -12958.9 GPRESSURE: 420000 1634.85 -149.56 54.6806 -141.312 1161.44 325.772 138.133 360.804 -781.423 PRESSAVG: 420000 812.428 -164.933 -54.9952 -164.933 431.599 -47.6239 -63.3419 -48.8726 -1281.57 GPRESSAVG: 420000 814.124 -164.943 -45.4166 -169.291 437.856 -44.6624 -65.3265 -39.186 -1289.23 TIMING: 420000 CPU: 9750.15, 0.023307/step Wall: 9750.15, 0.023307/step, 36.1258 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 6436.2230 12115.4634 5042.9225 243.3621 -113529.3390 1252.1137 1.7525 0.0000 35348.6488 -53088.8529 309.7029 -88437.5017 -52906.3708 308.7270 -11613.6161 671.6212 455405.5210 -12.5150 -12.4177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 WRITING COORDINATES TO DCD FILE AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES SMD 420100 -11.2764 -13.4107 4.92707 0 0 -260.551 PRESSURE: 420100 -11570.2 -257.416 283.221 -257.416 -12056.2 -174.833 270.67 -191.431 -13518.9 GPRESSURE: 420100 448.137 -69.807 9.2734 -62.5568 245.951 -101.913 151.457 -100.765 -1537.69 PRESSAVG: 420100 770.789 -103.791 -1.40735 -103.791 436.449 -24.524 -15.2213 -37.7914 -1192.89 GPRESSAVG: 420100 772.221 -103.341 10.1334 -101.028 429.593 -25.6056 -18.1098 -47.6011 -1198.9 ENERGY: 420100 6389.5634 12205.7171 5064.8733 267.6640 -113316.0788 1204.6722 2.0088 0.0000 35071.8709 -53109.7092 307.2779 -88181.5801 -52923.1452 308.7161 -12381.7583 -281.1998 457021.3403 4.7831 0.9720 SMD 420200 -11.3187 -13.1235 4.70192 0 0 -244.977 PRESSURE: 420200 -10992.8 -446.095 436.171 -446.095 -11171.5 -342.543 428.469 -355.904 -13142.8 GPRESSURE: 420200 1166.46 -185.221 253.828 -346.119 917.354 -365.026 152.168 -367.225 -1067.41 PRESSAVG: 420200 593.73 -214.294 119.608 -214.294 533.153 -33.8948 109.644 -49.5872 -1127.95 GPRESSAVG: 420200 594.469 -220.015 110.362 -212.375 531.397 -42.0027 113.791 -55.8429 -1127.23 ENERGY: 420200 6387.5151 12273.6846 5076.5109 233.5218 -113608.2308 1433.3933 1.4155 0.0000 35068.1944 -53133.9952 307.2457 -88202.1896 -52959.4814 308.4319 -11769.0568 338.7992 456430.6914 -0.3544 -0.4551 LDB: ============= START OF LOAD BALANCING ============== 9799.16 LDB: ============== END OF LOAD BALANCING =============== 9799.16 SMD 420300 -11.2437 -12.6438 4.7387 0 0 -247.602 PRESSURE: 420300 -11524.4 -335.118 309.039 -335.118 -12333.8 -127.225 295.756 -135.662 -13455.4 GPRESSURE: 420300 584.848 -191.477 190.544 -269.288 273.625 -28.521 317.091 80.5489 -1665.42 PRESSAVG: 420300 643.718 -180.261 93.1759 -180.261 522.917 -76.0829 83.347 -84.6581 -1211.64 GPRESSAVG: 420300 647.824 -182.112 78.2941 -192.388 534.075 -58.0654 97.6907 -77.9027 -1219.03 ENERGY: 420300 6404.2017 12197.0374 5016.2872 250.1308 -113376.8236 1100.8021 2.5501 0.0000 35217.0415 -53188.7728 308.5498 -88405.8143 -53002.2483 308.6964 -12437.8644 -268.9832 455972.6778 -15.0018 -12.3778 LDB: ============= START OF LOAD BALANCING ============== 9801.48 LDB: TIME 9801.48 LOAD: AVG 1.54481 MAX 1.58581 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26359 LDB: TIME 9801.48 LOAD: AVG 1.54481 MAX 1.58581 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26359 LDB: ============== END OF LOAD BALANCING =============== 9801.48 SMD 420400 -10.9676 -12.4262 4.98601 0 0 -264.855 PRESSURE: 420400 -11870.7 -161.634 164.776 -161.634 -11669 -61.558 157.956 -75.9645 -13459.2 GPRESSURE: 420400 450.497 19.4398 70.4637 -213.453 538.532 -102.157 153.288 -54.0425 -1303.48 PRESSAVG: 420400 628.437 -148.784 117.478 -148.784 478.812 8.62245 109.3 -0.677943 -1124.72 GPRESSAVG: 420400 626.269 -141.43 134.195 -147.118 471.752 7.32364 95.491 -7.86701 -1117.99 ENERGY: 420400 6429.8778 12228.1490 5048.7387 238.8053 -113622.0049 1341.4416 2.1820 0.0000 35146.8260 -53185.9844 307.9346 -88332.8104 -53006.8990 308.7897 -12332.9752 -104.8184 455507.0203 -5.8245 -6.6564 SMD 420500 -10.8714 -12.5545 4.87773 0 0 -257.401 PRESSURE: 420500 -11599.3 -471.776 -127.545 -471.776 -11647.3 132.177 -138.035 119.347 -12898.9 GPRESSURE: 420500 605.332 -400.782 -242.727 -307.43 762.049 -5.88758 -112.629 103.944 -1026.21 PRESSAVG: 420500 732.291 -85.9523 -5.12098 -85.9523 366.469 -82.3292 -10.8847 -98.7827 -1118.17 GPRESSAVG: 420500 731.041 -84.8368 -12.0686 -81.965 361.211 -95.1233 -12.2223 -102.901 -1119.46 ENERGY: 420500 6388.9406 12105.7882 5084.1371 244.0022 -113190.2259 1061.4338 2.8779 0.0000 35131.8358 -53171.2103 307.8033 -88303.0461 -52982.3429 308.9394 -12048.4959 113.7230 456560.9584 -6.4699 -9.0702 SMD 420600 -10.8082 -12.3602 4.41444 0 0 -225.281 PRESSURE: 420600 -11348.1 134.134 -192.076 134.134 -11739.9 331.711 -203.669 324.96 -12692.1 GPRESSURE: 420600 867.384 -90.8653 -66.3829 32.1067 673.624 200.582 -96.3286 302.372 -825.277 PRESSAVG: 420600 695.505 -158.092 63.9299 -158.092 400.343 92.1074 53.648 84.3409 -1095.11 GPRESSAVG: 420600 698.503 -159.049 63.6744 -157.028 408.176 86.384 55.9662 91.9864 -1092.67 ENERGY: 420600 6384.1825 12162.5540 5029.3599 233.2254 -113318.1134 1096.5347 1.8334 0.0000 35274.7972 -53135.6261 309.0558 -88410.4234 -52945.2408 309.0664 -11926.7365 238.5771 455406.5435 0.2468 4.6707 SMD 420700 -10.9588 -12.1746 4.56052 0 0 -235.501 PRESSURE: 420700 -11512.5 80.5638 -58.906 80.5638 -12023 -152.072 -61.4928 -153.408 -12970.9 GPRESSURE: 420700 663.854 -90.087 -131.575 -16.3993 327.065 -30.1766 -6.34943 124.784 -1122.81 PRESSAVG: 420700 585.994 -94.2534 64.6935 -94.2534 435.986 21.1525 55.3421 17.4637 -1039.99 GPRESSAVG: 420700 583.995 -90.8962 71.5982 -104.384 433.324 28.5589 60.8286 25.1287 -1035.01 ENERGY: 420700 6411.1716 12036.5471 5077.2322 222.4911 -113194.9971 1070.2487 1.3112 0.0000 35199.0970 -53176.8982 308.3926 -88375.9952 -52988.1034 308.7731 -12168.7730 -43.9633 455755.5178 -6.0033 -5.8958 SMD 420800 -11.0915 -12.1598 4.70274 0 0 -245.451 PRESSURE: 420800 -11413.4 114.915 217.183 114.915 -12118.4 127.91 229.107 129.857 -13047.5 GPRESSURE: 420800 648.943 127.105 84.6309 -42.9489 503.62 110.236 145.665 141.639 -946.618 PRESSAVG: 420800 643.402 -113.415 -9.4299 -113.415 385.493 83.9561 -3.65028 84.0631 -1031.36 GPRESSAVG: 420800 638.567 -122.47 -9.78087 -99.1738 383.615 80.2843 -7.45716 77.2091 -1028.41 ENERGY: 420800 6276.1167 12119.4356 5026.9086 252.0517 -113133.0723 1142.8231 1.7541 0.0000 35194.4010 -53119.5815 308.3515 -88313.9825 -52929.5773 308.4846 -12193.1025 68.6482 455919.1074 -0.8203 -2.0754 SMD 420900 -10.8343 -12.3186 4.61538 0 0 -239.451 PRESSURE: 420900 -11922.1 363.623 -18.0191 363.623 -12068.5 -3.19565 -9.67549 -5.50423 -13300.1 GPRESSURE: 420900 573.1 293.554 -101.543 286.207 611.369 -69.4543 -49.7458 -81.0416 -1146.83 PRESSAVG: 420900 669.963 -54.2118 1.69434 -54.2118 467.196 -71.7897 14.2718 -73.4646 -1149.97 GPRESSAVG: 420900 669.484 -43.0785 1.35271 -59.7601 474.848 -68.8779 10.9396 -60.1767 -1156.4 ENERGY: 420900 6403.9833 12182.6908 5095.4614 249.8302 -113374.8891 1239.8886 0.9627 0.0000 35131.2488 -53070.8234 307.7982 -88202.0722 -52884.4320 309.0508 -12430.1996 12.5459 455232.5237 -4.2719 -4.0225 SMD 421000 -10.7719 -12.3003 4.65801 0 0 -242.483 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 421000 -11368.9 -53.3402 257.993 -53.3402 -11756.8 328.952 263.215 320.64 -13937.3 GPRESSURE: 421000 848.322 -211.592 25.9438 -253.583 551.071 128.58 239.143 32.3752 -1477.23 PRESSAVG: 421000 777.068 -77.2133 13.9986 -77.2133 471.442 95.6735 21.4261 90.8626 -1230.38 GPRESSAVG: 421000 789.2 -76.2141 9.18557 -78.9881 462.834 91.3957 24.3854 86.4808 -1236.99 TIMING: 421000 CPU: 9773.35, 0.0231994/step Wall: 9773.35, 0.0231994/step, 35.9527 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 421000 6340.4309 12185.1685 5131.9735 240.3482 -113314.2045 1022.0282 1.5864 0.0000 35324.3593 -53068.3094 309.4901 -88392.6687 -52880.1989 309.4217 -12354.3558 -25.9440 455219.0955 6.0431 5.0152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 421000 WRITING COORDINATES TO DCD FILE AT STEP 421000 WRITING COORDINATES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART VELOCITIES SMD 421100 -10.6628 -12.3264 4.63978 0 0 -241.285 PRESSURE: 421100 -11385.3 -40.3838 20.5158 -40.3838 -12031.8 -53.8216 25.6071 -53.9344 -13870.8 GPRESSURE: 421100 657.591 -41.9279 -52.8083 -181.529 534.001 -120.634 -55.3325 -163.184 -1602.52 PRESSAVG: 421100 719.31 -48.7314 -134.038 -48.7314 571.439 121.831 -127.201 117.266 -1246.27 GPRESSAVG: 421100 711.773 -60.4044 -130.921 -45.4463 562.636 128.828 -123.986 113.911 -1237.57 ENERGY: 421100 6246.9117 12093.8577 5124.0252 258.2652 -113411.1654 1185.2803 1.3221 0.0000 35386.8948 -53114.6084 310.0380 -88501.5032 -52928.5010 309.2204 -12429.3017 -136.9767 454932.9655 14.8267 12.2795 SMD 421200 -10.4635 -12.5008 4.7058 0 0 -245.942 PRESSURE: 421200 -11433 31.8344 -139.428 31.8344 -11835.3 -162.33 -146.226 -160.855 -12726.3 GPRESSURE: 421200 938.606 -46.7962 -282.351 4.03162 551.259 -21.4408 -191.396 -252.601 -905.492 PRESSAVG: 421200 817.033 -93.6424 11.0823 -93.6424 449.138 65.6701 9.12623 67.7139 -1229.09 GPRESSAVG: 421200 811.5 -91.3967 12.6998 -101.113 460.521 63.8663 6.21238 70.0444 -1229.24 ENERGY: 421200 6387.3710 12199.5075 5026.6579 223.4299 -113420.2452 1149.8206 0.4413 0.0000 35377.9430 -53055.0741 309.9595 -88433.0171 -52869.2554 308.9683 -11998.1905 194.7908 455287.5263 12.3611 14.2593 SMD 421300 -10.9878 -12.2225 4.94092 0 0 -262.347 PRESSURE: 421300 -11717.2 -143.509 -362.582 -143.509 -11504 98.3946 -365.702 109.266 -12817.2 GPRESSURE: 421300 524.698 -18.0475 -354.249 -19.8442 536.019 -150.386 -112.845 -40.8156 -1040.92 PRESSAVG: 421300 606.375 -19.1789 48.3112 -19.1789 459.202 45.4758 43.1645 52.9298 -1096.17 GPRESSAVG: 421300 616.282 -13.2104 55.56 -8.55442 453.69 44.1351 50.8961 51.2463 -1103.04 ENERGY: 421300 6403.1590 12220.7106 5054.7247 239.9367 -113130.1805 1015.2480 0.7937 0.0000 35184.8475 -53010.7604 308.2678 -88195.6079 -52824.4865 308.5287 -12012.7781 6.5989 454791.3504 -10.1993 -11.0218 SMD 421400 -11.2294 -12.149 5.20712 0 0 -280.912 PRESSURE: 421400 -10803.1 -256.49 206.236 -256.49 -11692.9 49.4529 196.946 52.7045 -12829 GPRESSURE: 421400 1168 -164.242 191.732 67.0068 601.087 -75.4444 19.13 -30.1131 -785.625 PRESSAVG: 421400 689.835 -130.162 30.5397 -130.162 460.281 80.6847 26.2324 88.1161 -1133.44 GPRESSAVG: 421400 693.447 -128 22.5447 -138.197 467.844 75.9096 17.2898 80.2221 -1127.12 ENERGY: 421400 6317.2616 12305.6168 5074.0160 239.8624 -113223.4136 1144.0468 1.1074 0.0000 35203.7312 -52937.7713 308.4332 -88141.5026 -52749.2735 308.9693 -11774.9917 327.8189 454593.9734 5.5588 11.3909 SMD 421500 -11.1921 -12.1627 4.78715 0 0 -251.803 PRESSURE: 421500 -11802.5 -308.772 244.384 -308.772 -12179.4 478.999 240.915 475.243 -13294.6 GPRESSURE: 421500 285.936 -143.842 -8.93507 -161.474 54.2106 253.631 10.6856 99.6374 -1203.19 PRESSAVG: 421500 617.329 -52.1545 9.35508 -52.1545 543.27 20.6809 3.95702 19.9189 -1223.89 GPRESSAVG: 421500 622.707 -70.5415 4.14431 -51.6105 541.607 30.4035 2.92813 18.3487 -1221.84 ENERGY: 421500 6439.9900 12229.6262 5057.1335 248.8268 -113268.5263 1046.5880 0.5972 0.0000 35270.2095 -52975.5550 309.0156 -88245.7645 -52786.7659 308.8064 -12425.4901 -287.6812 455354.6659 -21.0958 -19.1750 SMD 421600 -11.2548 -12.881 4.6858 0 0 -244.83 PRESSURE: 421600 -12007.6 102.393 273.714 102.393 -11876.8 247.309 275.638 243.8 -13579.9 GPRESSURE: 421600 351.907 40.0726 148.172 -11.4861 869.255 135.126 -47.9772 -39.1571 -1313.51 PRESSAVG: 421600 708.584 -138.565 90.7329 -138.565 515.432 74.0412 90.882 70.9286 -1187.18 GPRESSAVG: 421600 700.035 -126.747 87.0035 -141.698 509.888 66.0285 88.7299 66.0183 -1187.12 ENERGY: 421600 6379.7579 12306.6928 5119.1857 238.5500 -113265.8578 1195.7448 1.4279 0.0000 35156.6058 -52867.8928 308.0203 -88024.4986 -52686.9824 309.2083 -12488.1005 -30.7819 455523.6491 12.2796 7.6014 SMD 421700 -11.2462 -13.4273 4.98765 0 0 -265.872 PRESSURE: 421700 -11638.2 29.9432 -228.096 29.9432 -12692.7 269.168 -235.147 255.676 -13917.8 GPRESSURE: 421700 795.272 -21.423 -288.426 -53.3358 230.638 41.5942 -333.264 -114.87 -1263.36 PRESSAVG: 421700 739.056 -42.6216 26.2378 -42.6216 395.043 -53.0986 23.9098 -62.9455 -1104.16 GPRESSAVG: 421700 736.562 -47.2623 27.0336 -34.934 399.194 -50.986 25.9593 -55.0231 -1108.81 ENERGY: 421700 6467.3219 12268.4304 5036.3133 245.3699 -113211.1222 1133.2497 2.0847 0.0000 35108.8351 -52949.5172 307.6018 -88058.3523 -52766.2111 309.4535 -12749.5681 -79.1486 455297.4286 9.9789 8.9818 SMD 421800 -11.2745 -13.1134 4.61104 0 0 -239.775 PRESSURE: 421800 -11431.4 -219.126 -276.89 -219.126 -11668.2 257.276 -288.224 245.418 -13474.7 GPRESSURE: 421800 732.418 -218.286 -239.21 -135.497 701.694 14.0282 -281.575 132.176 -1403.52 PRESSAVG: 421800 808.331 -129.404 -39.8717 -129.404 473.487 54.2425 -50.065 40.2741 -1183.9 GPRESSAVG: 421800 797.868 -129.256 -22.1472 -130.444 469.217 51.2141 -45.2843 40.5785 -1186.31 ENERGY: 421800 6351.9428 12244.9299 5044.7942 243.0061 -113401.1714 1146.1089 1.8358 0.0000 35421.5304 -52947.0233 310.3414 -88368.5537 -52762.3658 309.4216 -12191.4424 10.1987 455867.7740 32.6406 26.9253 SMD 421900 -11.4316 -13.0034 4.64147 0 0 -241.959 PRESSURE: 421900 -10795.2 -403.876 -129.984 -403.876 -11554.6 652.49 -136.418 650.624 -12541 GPRESSURE: 421900 1001.74 -144.512 -177.475 -119.803 701.768 359.603 -223.992 549.272 -642.26 PRESSAVG: 421900 779.473 -85.2855 -125.047 -85.2855 402.638 69.6066 -129.896 65.3703 -1210 GPRESSAVG: 421900 781.414 -75.2428 -132.502 -89.5257 400.498 74.0292 -130.166 71.7944 -1207.89 ENERGY: 421900 6463.1121 12198.8628 5012.4419 237.1030 -113549.3000 1236.4594 1.2735 0.0000 35464.0076 -52936.0398 310.7136 -88400.0474 -52744.0888 310.0858 -11630.2710 353.7508 455259.1994 -9.2955 -8.6601 SMD 422000 -11.3161 -13.2432 5.19063 0 0 -280.183 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 422000 -11142.6 -243.036 -628.205 -243.036 -12105.8 169.304 -634.682 163.829 -13210.6 GPRESSURE: 422000 556.71 96.4105 -401.625 -91.918 166.254 -111.543 -302.633 30.1709 -1195.25 PRESSAVG: 422000 810.163 -169.015 -186.007 -169.015 437.07 156.616 -191.008 155.577 -1243.2 GPRESSAVG: 422000 814.813 -176.701 -189.605 -160.065 439.395 158.066 -185.574 155.416 -1237.22 TIMING: 422000 CPU: 9796.56, 0.023212/step Wall: 9796.56, 0.023212/step, 35.9657 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 422000 6470.2863 12262.4001 5079.4611 238.5214 -113330.0059 1036.2009 1.2304 0.0000 35356.3582 -52885.5476 309.7704 -88241.9058 -52698.4402 310.7878 -12152.9792 -157.4286 455454.2822 1.3434 5.6629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 422000 WRITING COORDINATES TO DCD FILE AT STEP 422000 WRITING COORDINATES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART VELOCITIES SMD 422100 -11.371 -12.9716 4.79248 0 0 -252.589 PRESSURE: 422100 -11135.2 -463.399 -465.704 -463.399 -11482 118.449 -474.021 110.593 -13096.6 GPRESSURE: 422100 794.426 -232.744 -231.013 -299.415 472.631 -134.485 -187.424 -140.527 -1125.82 PRESSAVG: 422100 829.869 -133.389 -195.961 -133.389 472.604 -76.1702 -204.132 -80.7353 -1207.09 GPRESSAVG: 422100 837.592 -138.253 -190.828 -130.523 467.642 -82.7008 -204.316 -83.3844 -1214.21 ENERGY: 422100 6369.9150 12126.8406 5092.5803 253.2860 -113124.8790 939.4575 1.8714 0.0000 35448.2139 -52892.7144 310.5752 -88340.9283 -52703.8549 310.0266 -11904.5907 47.0794 456145.8606 31.7954 30.3415 SMD 422200 -11.2929 -12.7458 4.81117 0 0 -253.958 PRESSURE: 422200 -11389.3 -373.722 -264.544 -373.722 -12105.9 -190.704 -271.547 -197.54 -13475.6 GPRESSURE: 422200 714.492 -208.818 -76.0143 -181.299 416.148 -186.18 -50.5813 -45.0351 -1180.24 PRESSAVG: 422200 781.937 -96.7101 -96.7333 -96.7101 425.394 -11.9275 -104.761 -16.2251 -1302.86 GPRESSAVG: 422200 780.547 -94.854 -100.231 -114.427 430.108 -6.70563 -116.385 -14.1542 -1290.26 ENERGY: 422200 6440.4365 12176.2860 5068.8911 218.0904 -113340.8618 1147.2303 2.0212 0.0000 35338.7914 -52949.1148 309.6165 -88287.9062 -52750.9856 309.8078 -12323.6208 -16.5347 456633.8260 -31.8426 -26.5350 SMD 422300 -11.5219 -12.7905 4.76174 0 0 -250.592 PRESSURE: 422300 -11728.2 -137.396 -178.524 -137.396 -11954.8 -30.2479 -183.156 -40.0407 -13311.6 GPRESSURE: 422300 617.112 -112.065 -99.9102 -167.599 213.741 40.1607 94.4485 -37.6404 -1212.85 PRESSAVG: 422300 743.442 -118.329 -5.04375 -118.329 465.43 8.40946 -8.98469 0.460375 -1209.94 GPRESSAVG: 422300 740.981 -113.843 -11.9653 -110.91 474.785 13.2011 -1.06599 2.93707 -1220.91 ENERGY: 422300 6426.8333 12215.8236 5120.0586 260.6368 -113364.3679 1218.2666 2.5394 0.0000 35181.4909 -52938.7188 308.2383 -88120.2096 -52745.0166 308.8635 -12331.5288 -127.3314 455034.8526 -0.3573 -1.7151 SMD 422400 -11.8138 -12.8245 4.48963 0 0 -231.757 PRESSURE: 422400 -11626 -191.983 64.2641 -191.983 -11977.9 -68.8025 56.1873 -73.7639 -13369 GPRESSURE: 422400 753.016 -201.885 14.9468 -131.292 425.3 122.737 145.351 -104.833 -1124.03 PRESSAVG: 422400 842.975 -104.238 -62.8405 -104.238 555.119 -0.845151 -67.7493 -9.75627 -1240.12 GPRESSAVG: 422400 836.473 -107.426 -64.8874 -99.9623 549.985 -2.87704 -67.3744 -7.68003 -1234.12 ENERGY: 422400 6329.2285 12239.8432 5061.3111 241.3521 -113286.9695 1234.4547 1.5419 0.0000 35193.7806 -52985.4574 308.3460 -88179.2380 -52792.0621 309.8861 -12324.2840 18.0951 455328.3267 52.6597 50.7795 SMD 422500 -11.7224 -12.9292 4.40642 0 0 -226.044 PRESSURE: 422500 -11580.4 -60.5103 -279.088 -60.5103 -12058 19.272 -291.058 17.5121 -13253.6 GPRESSURE: 422500 549.141 -102.291 -156.04 -160.42 190.962 -40.1905 -24.8026 38.1503 -1085.42 PRESSAVG: 422500 656.894 -104.091 4.31687 -104.091 485.939 10.1908 -4.67696 10.1048 -1209.54 GPRESSAVG: 422500 653.851 -112.912 19.2448 -110.749 476.69 10.1629 -4.46763 7.49225 -1210.16 ENERGY: 422500 6449.6472 12336.7879 5042.3843 237.7284 -113351.3097 1118.1222 1.6520 0.0000 35213.5752 -52951.4124 308.5194 -88164.9876 -52768.8004 309.1090 -12297.3492 -115.1053 455735.2996 -22.2346 -26.5396 SMD 422600 -11.8687 -12.9816 5.03723 0 0 -269.942 PRESSURE: 422600 -10799.8 22.9667 185.989 22.9667 -11261.7 149.941 175.864 143.81 -12724.9 GPRESSURE: 422600 991.869 -26.0854 205.182 19.2169 698.201 116.263 240.304 272.76 -781.898 PRESSAVG: 422600 710.861 -197.197 25.4178 -197.197 463.339 -80.7645 14.2047 -81.953 -1224.29 GPRESSAVG: 422600 715.965 -183.476 17.0381 -185.631 472.599 -80.5723 7.47731 -84.8078 -1224.25 ENERGY: 422600 6384.1015 12203.1884 5047.6216 247.8127 -113155.2087 1038.0831 2.1720 0.0000 35315.4502 -52916.7791 309.4120 -88232.2293 -52725.6758 309.6487 -11595.4705 302.7241 456394.2950 -16.6973 -11.8947 SMD 422700 -11.8779 -12.4933 5.13716 0 0 -276.954 PRESSURE: 422700 -11004.8 -126.718 -128.588 -126.718 -11059.9 165.158 -128.337 153.191 -13326.6 GPRESSURE: 422700 977.351 -246.14 -149.982 -176.172 898.553 126.929 17.8664 94.2127 -1078.73 PRESSAVG: 422700 715.37 -132.2 7.08896 -132.2 524.35 33.0921 3.06602 24.8579 -1241.75 GPRESSAVG: 422700 718.316 -130.023 1.29974 -137.64 530.921 35.5921 7.06955 23.9479 -1239.05 ENERGY: 422700 6418.2543 12221.0489 5013.3672 240.8673 -113095.8618 1111.3986 1.3443 0.0000 35192.1836 -52897.3976 308.3320 -88089.5812 -52708.8985 309.3970 -11797.1018 265.7237 456356.8169 -0.6772 3.3973 SMD 422800 -11.5314 -12.5191 4.82277 0 0 -255.18 PRESSURE: 422800 -12009 -23.2123 -204.33 -23.2123 -12294 -42.3564 -196.565 -64.7272 -14757 GPRESSURE: 422800 174.142 -67.4267 -137.025 52.1366 -254.54 82.9929 -139.694 -103.091 -2225.28 PRESSAVG: 422800 826.372 -129.396 -11.7098 -129.396 541.46 2.22267 -4.7341 -16.1299 -1291.99 GPRESSAVG: 422800 830.702 -132.787 -6.50989 -135.642 538.19 7.48667 -4.12474 -20.1529 -1289.74 ENERGY: 422800 6497.7948 12164.2829 5015.7216 251.3232 -113060.9848 940.5862 2.2207 0.0000 35241.7050 -52947.3504 308.7659 -88189.0554 -52759.0954 309.0448 -13020.0211 -768.5585 457853.2182 25.2808 26.3843 SMD 422900 -11.2721 -12.7546 4.68826 0 0 -245.904 PRESSURE: 422900 -11940.7 -175.486 -238.614 -175.486 -11572.6 -276.268 -245.431 -295.437 -13698.7 GPRESSURE: 422900 625.667 -11.0829 -59.0004 -52.839 687.63 -110.149 -69.0067 -120.096 -1249.46 PRESSAVG: 422900 756.283 -121.046 -58.2415 -121.046 571.188 -197.088 -58.1414 -217.586 -1322.48 GPRESSAVG: 422900 756.276 -115.66 -63.1891 -110.499 565.633 -222.069 -60.704 -202.144 -1326.17 ENERGY: 422900 6415.4172 12227.6702 5059.3507 253.7066 -113308.6657 1254.7238 4.6889 0.0000 35148.9205 -52944.1877 307.9530 -88093.1082 -52755.8640 309.7308 -12404.0178 21.2800 456043.7876 1.6634 -1.4196 SMD 423000 -11.6355 -12.3316 4.75406 0 0 -250.546 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 423000 -11436.6 86.6151 295.106 86.6151 -11234.9 -173.35 294.904 -187.873 -13025.1 GPRESSURE: 423000 1014.49 193.835 234.141 68 931.966 -30.457 172.086 -204.522 -820.061 PRESSAVG: 423000 659.127 -11.6617 -55.95 -11.6617 670.776 -129.545 -60.2464 -147.351 -1247.66 GPRESSAVG: 423000 649.156 -11.9224 -54.4034 -16.3975 675.821 -106.78 -54.7906 -167.655 -1252.5 TIMING: 423000 CPU: 9819.81, 0.0232541/step Wall: 9819.81, 0.0232541/step, 36.0244 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 423000 6407.7880 12188.7586 5034.9135 237.3511 -113316.7956 1340.2466 3.9566 0.0000 35250.1525 -52853.6286 308.8399 -88103.7810 -52664.7812 309.4515 -11898.8677 375.4643 455457.1205 27.4136 24.1598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 423000 WRITING COORDINATES TO DCD FILE AT STEP 423000 WRITING COORDINATES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART VELOCITIES SMD 423100 -11.3684 -12.014 4.66509 0 0 -244.433 PRESSURE: 423100 -11354.8 -211.879 28.5606 -211.879 -11623 -12.7057 14.7717 -30.0738 -13210.2 GPRESSURE: 423100 764.661 -11.8298 -16.7332 51.0227 545.252 90.3063 -125.068 -7.53138 -1225.01 PRESSAVG: 423100 651.987 -122.38 8.73166 -122.38 584.269 -157.102 4.4336 -171.918 -1315.17 GPRESSAVG: 423100 640.237 -126.366 21.8408 -124.94 582.404 -164.101 4.9361 -151.09 -1314.94 ENERGY: 423100 6355.6766 12292.4659 5011.9005 260.0475 -113491.1568 1363.0585 3.7446 0.0000 35408.2236 -52796.0396 310.2248 -88204.2632 -52605.1213 310.2764 -12062.6906 28.3024 455765.7904 -26.3061 -30.7662 SMD 423200 -10.7306 -12.3355 4.45491 0 0 -229.9 PRESSURE: 423200 -11201.7 -479.634 -140.199 -479.634 -11652.7 -230.706 -157.662 -237.761 -13228.9 GPRESSURE: 423200 739.682 -291.148 -219.831 -241.962 398.862 -203.522 -306.747 -288.578 -1513.28 PRESSAVG: 423200 709.875 -98.2863 -71.743 -98.2863 571.456 -145.456 -87.7785 -158.818 -1275.97 GPRESSAVG: 423200 715.996 -95.4344 -69.6799 -93.7069 581.96 -146.017 -92.6549 -160.732 -1283.48 ENERGY: 423200 6428.2056 12208.1680 5034.2953 254.8166 -113373.0423 1214.1606 3.8775 0.0000 35466.4516 -52763.0672 310.7350 -88229.5188 -52576.7632 310.5573 -12027.7548 -124.9136 456245.1333 1.7857 4.8244 SMD 423300 -10.8914 -12.5247 4.37942 0 0 -224.724 PRESSURE: 423300 -11261.9 -274.266 168.954 -274.266 -11608.3 -356.937 150.855 -361.607 -13656.7 GPRESSURE: 423300 877.625 -202.972 -18.5817 -199.683 484.229 -299.012 138.018 -317.628 -1567.24 PRESSAVG: 423300 665.661 -127.047 -38.8839 -127.047 592.301 -152.119 -57.0193 -154.714 -1217.64 GPRESSAVG: 423300 674.508 -133.172 -36.6998 -121.022 589.782 -156.416 -55.1669 -169.276 -1211.75 ENERGY: 423300 6350.8154 12212.4342 5007.7180 239.1753 -113389.0567 1106.6136 3.9824 0.0000 35759.9694 -52708.3484 313.3066 -88468.3178 -52514.6489 310.9653 -12175.6512 -68.4605 456228.1229 13.4392 17.5126 SMD 423400 -11.3627 -12.5355 4.77258 0 0 -252.11 PRESSURE: 423400 -10778.8 -141.069 -41.6959 -141.069 -10967.3 18.7367 -57.1705 6.22049 -13393 GPRESSURE: 423400 1424.62 -19.0698 25.2985 84.0495 1253.97 11.4253 -148.892 -113.593 -1138.55 PRESSAVG: 423400 702.017 -77.2993 128.736 -77.2993 614.772 -256.822 112.559 -266.84 -1440.84 GPRESSAVG: 423400 702.122 -80.4363 119.628 -93.5583 609.296 -253.566 114.109 -253.733 -1430.27 ENERGY: 423400 6410.0183 12269.6582 5002.6735 247.0025 -113282.6837 1245.9463 4.8177 0.0000 35380.0848 -52722.4824 309.9783 -88102.5671 -52534.5139 310.1697 -11713.0353 513.3460 456322.4073 -41.3489 -39.6168 SMD 423500 -11.726 -12.7359 4.77751 0 0 -252.522 PRESSURE: 423500 -12124.7 -210.747 -241.86 -210.747 -11476.9 -212.713 -243.639 -219.704 -13508.9 GPRESSURE: 423500 96.6487 -96.1619 -170.968 -135.689 767.022 -346.604 -15.9981 -235.136 -1300.61 PRESSAVG: 423500 684.423 -117.585 63.8394 -117.585 703.019 -121.998 53.5074 -134.211 -1281.38 GPRESSAVG: 423500 686.236 -111.549 64.7128 -107.489 690.371 -115.31 54.7134 -142.364 -1287.6 ENERGY: 423500 6345.5879 12280.0526 5021.9116 239.3022 -112904.9964 948.3873 3.9991 0.0000 35391.7926 -52673.9630 310.0809 -88065.7557 -52484.8376 310.5280 -12370.1936 -145.6461 456240.0790 35.3539 29.6704 SMD 423600 -10.9854 -12.8404 4.44966 0 0 -229.813 PRESSURE: 423600 -11377.3 -262.728 -28.8283 -262.728 -11474 -402.373 -33.35 -411.472 -13683.8 GPRESSURE: 423600 750.316 -165.326 -85.8581 -82.0953 551.324 -366.349 22.2942 -419.195 -1355.78 PRESSAVG: 423600 631.838 -78.5701 33.4941 -78.5701 715.183 -22.4824 31.2325 -28.666 -1311.12 GPRESSAVG: 423600 628.663 -79.6167 31.8401 -81.2432 720.118 -31.4128 37.3746 -17.8271 -1316.64 ENERGY: 423600 6352.9506 12356.7402 4992.9184 266.2657 -113069.9307 1103.3123 3.2648 0.0000 35267.5715 -52726.9071 308.9925 -87994.4786 -52542.2384 309.6685 -12178.3517 -18.0458 455610.5611 11.9685 10.7136 SMD 423700 -10.8978 -12.1049 4.089 0 0 -204.824 PRESSURE: 423700 -11359.4 -202.337 -73.7249 -202.337 -10961.1 -252.102 -78.4068 -265.009 -13614.4 GPRESSURE: 423700 828.464 25.6318 -80.2274 -45.4287 948.126 -345.803 -138.523 -401.123 -1328.75 PRESSAVG: 423700 733.954 -204.38 97.7418 -204.38 615.195 -4.98957 92.6883 -18.6371 -1357.47 GPRESSAVG: 423700 736.031 -205.449 96.0891 -205.549 604.403 4.3925 79.3921 -29.2992 -1350.39 ENERGY: 423700 6432.1027 12168.3746 5048.2147 272.8789 -113136.9821 1148.7127 1.3825 0.0000 35212.7471 -52852.5690 308.5122 -88065.3160 -52663.1372 309.5421 -11978.3128 149.2804 455383.4257 -2.7733 -3.3182 SMD 423800 -10.8325 -11.8761 4.55305 0 0 -237.135 PRESSURE: 423800 -11523.7 -147.003 124.529 -147.003 -11531.1 -57.6302 125.401 -78.6563 -13573.2 GPRESSURE: 423800 479.302 -132.177 89.2056 -218.68 640.638 -84.6013 -145.559 -26.0529 -1542.34 PRESSAVG: 423800 703.898 -100.65 71.9612 -100.65 660.12 -64.7339 71.9591 -79.6649 -1373.73 GPRESSAVG: 423800 701.172 -97.522 70.1978 -102.404 674.12 -67.4152 62.7785 -85.0046 -1380.51 ENERGY: 423800 6447.3544 12153.8319 5028.3151 258.1107 -113532.4505 1311.8670 1.7455 0.0000 35386.6158 -52944.6100 310.0355 -88331.2258 -52760.2717 308.9979 -12209.3477 -140.8012 455038.8244 -3.2377 -1.7399 SMD 423900 -10.5321 -12.4215 4.81914 0 0 -255.693 PRESSURE: 423900 -11401.9 -204.23 253.55 -204.23 -11399.6 -253.205 250.811 -273.975 -13445.8 GPRESSURE: 423900 497.474 -167.807 -3.92361 -272.288 544.21 -20.1171 36.7606 -255.607 -1388.34 PRESSAVG: 423900 729.154 -3.35906 164.488 -3.35906 657.674 -90.4823 163.928 -113.436 -1356.63 GPRESSAVG: 423900 732.554 -18.3051 162.515 3.13896 661.864 -88.1224 172.095 -107.986 -1354.33 ENERGY: 423900 6406.4627 12226.1172 5046.4221 273.7839 -112932.4614 1019.8450 2.0904 0.0000 35036.6887 -52921.0514 306.9697 -87957.7401 -52738.4521 309.3925 -12082.4528 -115.5531 455816.1022 10.0652 13.3615 SMD 424000 -11.0699 -12.6313 5.01262 0 0 -269.205 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 424000 -11539.7 -512.544 79.395 -512.544 -11499.4 -207.859 83.2745 -229.01 -13568.1 GPRESSURE: 424000 572.535 -308.79 -0.649037 -370.338 416.553 -101.918 141.076 -103.892 -1479.73 PRESSAVG: 424000 744.053 -59.2143 67.4359 -59.2143 615.195 -118.938 65.0984 -137.933 -1327.83 GPRESSAVG: 424000 746.216 -43.0194 65.0447 -59.2849 613.326 -119.202 73.2572 -146.814 -1324 TIMING: 424000 CPU: 9843.13, 0.0233157/step Wall: 9843.13, 0.0233157/step, 36.1135 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 424000 6376.7001 12220.7764 5003.4126 258.9716 -113140.0055 1271.1164 2.4373 0.0000 35077.3184 -52929.2727 307.3256 -88006.5911 -52746.1258 308.5363 -12202.3815 -163.5461 456258.8037 10.4742 11.8468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 424000 WRITING COORDINATES TO DCD FILE AT STEP 424000 WRITING COORDINATES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART VELOCITIES SMD 424100 -11.5767 -12.9064 4.93035 0 0 -263.558 PRESSURE: 424100 -11565.1 79.3034 138.276 79.3034 -11571.2 -12.5814 134.369 -29.7965 -13209.1 GPRESSURE: 424100 546.289 -17.6829 184.06 60.3415 523.426 -26.2021 187.083 -98.6431 -1180.47 PRESSAVG: 424100 690.122 -129.374 68.56 -129.374 494.549 -106.997 67.9963 -127.17 -1225.68 GPRESSAVG: 424100 691.049 -135.958 81.9193 -127.021 488.314 -108.967 62.1442 -119.606 -1218.16 ENERGY: 424100 6354.2878 12249.5333 5048.6561 239.3534 -112906.6685 999.0297 1.7258 0.0000 35144.7290 -52869.3535 307.9163 -88014.0825 -52684.9985 308.5203 -12115.1482 -36.9198 456082.7218 -13.6687 -12.9316 SMD 424200 -11.0863 -13.1587 4.45277 0 0 -230.446 PRESSURE: 424200 -11953.4 -201.092 246.017 -201.092 -11744.9 192.707 245.056 171.114 -12949.4 GPRESSURE: 424200 614.557 -346.515 182.315 -180.812 488.602 -141.093 267.056 127.511 -1036.84 PRESSAVG: 424200 585.618 -122.954 87.0507 -122.954 522.271 42.9825 84.6425 22.2164 -1123.15 GPRESSAVG: 424200 585.045 -114.089 78.5482 -124.504 529.295 39.0769 84.1447 20.1709 -1132.15 ENERGY: 424200 6373.1353 12312.7834 5054.9747 272.3423 -113277.4181 1139.4272 1.4410 0.0000 35201.3460 -52921.9681 308.4123 -88123.3140 -52735.8989 309.4218 -12215.9221 22.1065 456363.2649 -5.0873 -5.9378 LDB: ============= START OF LOAD BALANCING ============== 9892.28 LDB: ============== END OF LOAD BALANCING =============== 9892.28 SMD 424300 -11.0582 -12.7535 4.29337 0 0 -219.44 PRESSURE: 424300 -11833.5 -164.071 264.778 -164.071 -11593.3 -509.715 264.264 -517.753 -13514.8 GPRESSURE: 424300 365.43 -258.776 73.1265 -201.745 448.298 -231.013 288.363 -357.567 -1287.65 PRESSAVG: 424300 532.05 -75.4317 116.956 -75.4317 558.428 -66.9176 116.94 -82.0838 -1114.58 GPRESSAVG: 424300 525.577 -78.9645 112.803 -84.6909 558.563 -66.1782 115.353 -80.2419 -1111.89 ENERGY: 424300 6346.0490 12146.8965 5002.6079 249.6349 -113117.5725 1168.8804 1.2561 0.0000 35131.9505 -53070.2971 307.8043 -88202.2476 -52884.0932 308.3414 -12313.8784 -157.9757 457167.1908 -8.0350 -9.2497 LDB: ============= START OF LOAD BALANCING ============== 9894.6 LDB: TIME 9894.6 LOAD: AVG 1.54118 MAX 1.58577 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25853 LDB: TIME 9894.6 LOAD: AVG 1.54118 MAX 1.58577 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25853 LDB: ============== END OF LOAD BALANCING =============== 9894.6 SMD 424400 -11.1858 -12.3282 4.41088 0 0 -227.674 PRESSURE: 424400 -11674.2 -443.717 442.283 -443.717 -11218.9 1.62074 432.697 -12.4258 -13582.6 GPRESSURE: 424400 355.99 -382.553 170.954 -280.249 670.485 114.071 245.516 51.9176 -1316.43 PRESSAVG: 424400 610.275 -88.2444 69.5781 -88.2444 514.507 40.2588 65.4093 27.3401 -1079.09 GPRESSAVG: 424400 609.886 -97.0356 76.335 -80.554 507.207 45.3431 60.1895 23.0329 -1072.5 ENERGY: 424400 6319.6370 12203.2484 5053.9492 258.1468 -113147.9836 978.0827 1.2867 0.0000 35249.3513 -53084.2814 308.8329 -88333.6327 -52891.2982 307.9884 -12158.5541 -96.6533 457159.2109 15.2293 14.8653 SMD 424500 -11.0298 -12.4908 4.79555 0 0 -254.47 PRESSURE: 424500 -11698.6 -156.696 536.445 -156.696 -11744.6 237.024 528.521 222.104 -13628.2 GPRESSURE: 424500 742.824 -292.575 502.854 -7.32167 576.232 189.194 467.517 68.366 -1137.85 PRESSAVG: 424500 585.86 -167.896 79.1909 -167.896 525.442 4.45422 70.5869 -9.82745 -1191.07 GPRESSAVG: 424500 599.56 -154.56 67.2348 -174.941 525.98 12.2762 88.7554 -6.75379 -1194.31 ENERGY: 424500 6424.3674 12219.4476 5005.7213 263.6288 -113472.4561 1282.1233 1.7854 0.0000 35217.1388 -53058.2435 308.5507 -88275.3822 -52875.6386 308.9241 -12357.1358 60.4007 455371.8250 -26.5885 -22.9223 SMD 424600 -11.3132 -12.575 4.70237 0 0 -248.066 PRESSURE: 424600 -11601.7 -85.2044 293.91 -85.2044 -11764.3 -36.1112 281.443 -32.6427 -13737.8 GPRESSURE: 424600 708.42 -40.6875 376.774 32.5388 657.51 0.161176 120.681 126.773 -1386.25 PRESSAVG: 424600 606.587 -82.4933 96.6727 -82.4933 598.816 -93.98 85.2263 -100.008 -1144.95 GPRESSAVG: 424600 606.668 -92.9887 92.6588 -80.6438 599.523 -102.316 83.5133 -99.4833 -1147.03 ENERGY: 424600 6414.3613 12099.3562 4940.8879 269.8317 -113083.1153 919.2178 2.6931 0.0000 35310.6152 -53126.1521 309.3696 -88436.7673 -52941.2656 309.0953 -12367.9418 -6.7739 455747.7366 20.1510 19.7194 SMD 424700 -11.3447 -12.4648 4.39427 0 0 -226.729 PRESSURE: 424700 -11833.3 -145.137 73.812 -145.137 -11955.5 -98.0366 62.1119 -96.934 -13433.3 GPRESSURE: 424700 485.282 -127.877 180.711 141.826 161.955 232.796 -30.1748 -37.4503 -1117.64 PRESSAVG: 424700 646.226 -63.2713 91.8293 -63.2713 419.36 8.34757 79.0527 12.2346 -1018.37 GPRESSAVG: 424700 636.285 -66.2181 103.865 -60.5694 415.525 5.22337 73.7311 13.7722 -1026.97 ENERGY: 424700 6444.7476 12280.7360 4994.2406 250.6982 -113212.2214 1021.5174 1.5769 0.0000 35112.1024 -53106.6024 307.6304 -88218.7047 -52916.6819 309.2589 -12407.3482 -156.8022 455554.6840 15.7398 8.2813 SMD 424800 -11.3865 -12.6433 4.39394 0 0 -226.775 PRESSURE: 424800 -11948.6 12.0262 -76.1106 12.0262 -11630.9 -405.84 -84.978 -404.948 -13360 GPRESSURE: 424800 454.927 158.131 64.3402 28.0308 333.609 -181.057 184.614 -201.972 -1237.84 PRESSAVG: 424800 631.733 -126.925 45.2244 -126.925 525.006 -32.6596 36.7828 -32.5492 -1250.17 GPRESSAVG: 424800 633.817 -118.413 46.9066 -130.141 526.223 -29.1586 34.3168 -39.8835 -1251.66 ENERGY: 424800 6340.7879 12099.2911 5054.2700 262.9120 -113493.6377 1178.4795 1.5685 0.0000 35443.6948 -53112.6339 310.5356 -88556.3287 -52918.8224 310.1575 -12313.1662 -149.7694 454617.2571 -31.1430 -30.5401 SMD 424900 -11.8502 -12.4104 5.15329 0 0 -279.604 PRESSURE: 424900 -11221.1 -56.292 -118.849 -56.292 -11852.8 -245.659 -129.398 -243.665 -12642.6 GPRESSURE: 424900 761.898 163.197 26.2519 151.466 494.368 -157.949 1.44935 -69.6939 -961.425 PRESSAVG: 424900 713.976 -67.9034 -5.12538 -67.9034 498.723 -35.8312 -14.9294 -35.2971 -1154.83 GPRESSAVG: 424900 708.414 -77.5461 -5.67084 -69.1029 500.533 -39.3428 -6.22175 -21.94 -1152.16 ENERGY: 424900 6389.9546 12259.8537 5092.1540 236.8590 -113477.3408 1188.8646 2.9719 0.0000 35174.3312 -53132.3520 308.1756 -88306.6831 -52950.8492 309.6607 -11905.4986 98.2805 454616.4526 19.2912 18.9279 SMD 425000 -11.9736 -12.3374 5.41796 0 0 -298.062 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 425000 -11024.5 258.983 -58.1337 258.983 -11679.9 -283.884 -66.1652 -286.226 -13353.1 GPRESSURE: 425000 868.941 78.1519 -58.3218 122.766 554.373 -102.488 -163.877 -248.122 -1466.49 PRESSAVG: 425000 698.765 -24.37 30.1927 -24.37 588.35 -73.6237 20.6222 -70.5447 -1134.18 GPRESSAVG: 425000 698.266 -16.0846 34.2531 -30.0678 594.838 -79.7774 11.7469 -80.3455 -1133.56 TIMING: 425000 CPU: 9866.5, 0.0233651/step Wall: 9866.5, 0.0233651/step, 36.1835 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 425000 6358.4586 12186.9560 5060.7063 228.2804 -113450.7181 1178.1410 3.1347 0.0000 35380.4552 -53054.5859 309.9815 -88435.0411 -52875.0160 310.5462 -12019.1835 -14.3925 454641.1872 50.9771 53.1810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 WRITING COORDINATES TO DCD FILE AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES SMD 425100 -11.851 -12.0656 4.8374 0 0 -257.795 PRESSURE: 425100 -12087.3 -121.771 26.4484 -121.771 -12248.4 -241.494 15.7101 -244.075 -13120 GPRESSURE: 425100 255.517 -139.309 -108.424 -214.169 171.086 -140.998 -130.775 -30.0079 -1429.2 PRESSAVG: 425100 607.271 -101.636 33.0517 -101.636 485.903 -62.9067 24.0108 -67.4442 -1180.36 GPRESSAVG: 425100 615.495 -113.75 32.2038 -87.2846 488.682 -59.7097 16.3437 -67.7296 -1177.75 ENERGY: 425100 6428.0912 12262.9843 4999.5081 238.8970 -113322.8160 991.5443 3.3455 0.0000 35345.4578 -53052.9879 309.6749 -88398.4456 -52867.2775 309.8875 -12485.2185 -334.1981 455394.4335 -29.0621 -24.5242 SMD 425200 -11.6226 -12.5205 4.70941 0 0 -248.972 PRESSURE: 425200 -10722.4 57.2715 321.906 57.2715 -12297.5 -231.163 319.025 -232.476 -13557.5 GPRESSURE: 425200 1050.41 -12.2954 54.4207 -33.5218 449.282 -37.0903 188.384 -221.494 -1224.1 PRESSAVG: 425200 766.624 -131.094 -104.412 -131.094 489.552 -125.724 -112.399 -128.81 -1256.22 GPRESSAVG: 425200 754.847 -124.614 -105.869 -132.806 491.419 -132.752 -100.365 -127.473 -1245.92 ENERGY: 425200 6450.7110 12187.9770 5036.3217 219.8065 -113594.2478 1465.8947 1.1995 0.0000 35208.4814 -53023.8561 308.4748 -88232.3374 -52844.6284 309.3554 -12192.4857 91.8625 453984.8639 -0.0137 0.1161 SMD 425300 -11.0155 -12.9523 4.94545 0 0 -265.441 PRESSURE: 425300 -11321 -195.727 -139.37 -195.727 -11794.6 222.555 -137.893 218.326 -13209.2 GPRESSURE: 425300 867.564 -215.835 91.0572 -232.271 560.094 463.003 62.0756 202.024 -1218.55 PRESSAVG: 425300 778.91 -128.415 52.3971 -128.415 457.048 -70.5 53.3788 -71.8992 -1231.77 GPRESSAVG: 425300 786.116 -121.996 50.785 -131.94 452.259 -54.3934 64.9268 -70.2173 -1243.43 ENERGY: 425300 6317.3461 12214.2430 5033.6602 269.2203 -113316.6637 1195.0070 1.3803 0.0000 35342.9871 -52942.8197 309.6533 -88285.8068 -52757.7204 309.5742 -12108.2358 69.7017 455549.4442 1.3965 -1.6857 SMD 425400 -11.0034 -12.0993 4.39429 0 0 -227.216 PRESSURE: 425400 -11306.9 -10.8866 -110.613 -10.8866 -11857.9 52.5793 -108.487 52.0235 -13621.5 GPRESSURE: 425400 813.229 -144.631 -63.8583 -18.3025 306.782 -177.691 57.2522 -62.0996 -1377.1 PRESSAVG: 425400 778.196 -99.8815 -19.1657 -99.8815 482.3 -19.1064 -16.5142 -20.1848 -1309.66 GPRESSAVG: 425400 788.661 -99.525 -15.2571 -96.6871 475.501 -31.6547 -22.0003 -20.0012 -1308.13 ENERGY: 425400 6351.4000 12293.1121 5023.4649 259.8320 -113662.1584 1423.9262 1.2604 0.0000 35334.9011 -52974.2616 309.5824 -88309.1627 -52790.4610 308.9997 -12262.0623 -85.6953 455762.2814 -16.3873 -14.6550 SMD 425500 -11.4825 -12.1778 4.6412 0 0 -244.441 PRESSURE: 425500 -11519.8 318.137 -109.768 318.137 -11874.8 252.838 -117.185 257.317 -13392.2 GPRESSURE: 425500 706.285 -81.2553 -32.726 136.632 576.068 82.8122 -18.0326 90.8793 -1074.01 PRESSAVG: 425500 870.258 -78.783 1.68941 -78.783 539.855 -99.1117 -2.42984 -99.4292 -1386.65 GPRESSAVG: 425500 862.313 -88.169 1.17475 -86.0528 544.17 -92.7433 -8.11597 -109.505 -1377.89 ENERGY: 425500 6348.9213 12166.7706 5092.3742 253.4747 -113397.8068 1162.8926 2.3933 0.0000 35397.7096 -52973.2705 310.1327 -88370.9801 -52787.3282 310.2906 -12262.2861 69.4474 455586.9701 7.8217 9.5308 SMD 425600 -11.6207 -12.8533 4.97645 0 0 -267.803 PRESSURE: 425600 -11421.6 -162.956 -122.688 -162.956 -11881.3 -199.895 -132.232 -184.991 -13116.3 GPRESSURE: 425600 705.843 -89.5198 126.558 -142.445 587.598 -44.7223 278.558 -235.361 -853.56 PRESSAVG: 425600 718.047 -75.2675 85.188 -75.2675 476.142 -96.6502 76.2988 -87.3845 -1239.45 GPRESSAVG: 425600 711.969 -66.0458 88.5385 -81.8919 472.694 -90.7592 75.0863 -81.0159 -1248.04 ENERGY: 425600 6479.2373 12263.3037 5053.3399 234.1610 -113300.2803 1280.9622 1.8661 0.0000 35089.7918 -52897.6183 307.4349 -87987.4101 -52708.1969 308.6534 -12139.7330 146.6272 456976.4610 -15.0870 -21.1250 SMD 425700 -11.34 -13.3758 5.23269 0 0 -285.676 PRESSURE: 425700 -11930.4 -84.4444 -219.599 -84.4444 -11992.2 9.24241 -231.802 32.5152 -13105.4 GPRESSURE: 425700 240.517 -40.5108 148.891 55.9255 304.442 22.4573 -162.524 -185.817 -1102.99 PRESSAVG: 425700 661.761 -169.752 -7.44992 -169.752 518.287 -49.0774 -15.8605 -27.6485 -1182.95 GPRESSAVG: 425700 662.712 -164.556 1.95697 -154.66 525.781 -50.9298 -23.6257 -31.4838 -1180.62 ENERGY: 425700 6438.5038 12174.8013 5113.6841 253.1975 -113246.6423 1157.5730 3.3931 0.0000 35310.7581 -52794.7315 309.3709 -88105.4895 -52602.4415 309.6303 -12342.6352 -186.0116 456671.1558 -0.9678 2.6239 SMD 425800 -11.7035 -12.8296 4.93366 0 0 -264.969 PRESSURE: 425800 -11404.7 -144.361 -14.1146 -144.361 -11511.8 -378.07 -18.3495 -364.178 -12963.3 GPRESSURE: 425800 563.247 64.802 229.33 -21.692 636.532 -359.227 77.7552 -283.113 -1040 PRESSAVG: 425800 640.175 -121.772 78.534 -121.772 586.441 -210.36 68.4144 -192.879 -1239.91 GPRESSAVG: 425800 648.05 -127.909 67.5116 -124.998 581.955 -219.072 80.1506 -179.044 -1248.3 ENERGY: 425800 6357.6917 12221.8980 5062.8129 233.6328 -113442.7446 1404.5316 1.2100 0.0000 35392.0537 -52768.9138 310.0832 -88160.9676 -52586.9838 309.9165 -11959.9428 53.2586 456059.2736 -4.4317 -6.0966 SMD 425900 -11.9239 -12.3397 4.69068 0 0 -248.157 PRESSURE: 425900 -11826.5 -168.59 -167.67 -168.59 -11988.5 -269.165 -175.332 -258.919 -13648.2 GPRESSURE: 425900 472.766 45.8005 -98.861 -95.8537 423.35 -77.5931 -135.027 -229.898 -1361.66 PRESSAVG: 425900 667.183 -59.4254 37.1504 -59.4254 576.998 -144.2 27.842 -131.31 -1212.94 GPRESSAVG: 425900 664.466 -65.9773 34.5084 -68.6911 579.872 -136.197 30.7458 -140.737 -1204.6 ENERGY: 425900 6427.8158 12193.4143 5029.2646 253.1149 -113505.0390 1340.2106 1.6073 0.0000 35314.5346 -52945.0770 309.4040 -88259.6116 -52756.7771 310.4379 -12487.7057 -155.1819 455656.5764 10.4153 13.2466 SMD 426000 -12.1656 -12.1349 5.02984 0 0 -271.791 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 426000 WRITING COORDINATES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 426000 -11499 -304.288 186.636 -304.288 -11497.7 -369.279 183.001 -359.572 -12732.5 GPRESSURE: 426000 906.929 -49.1568 -21.6453 4.31323 662.055 -226.321 19.6489 -179.995 -822.034 PRESSAVG: 426000 590.203 -163.291 73.4621 -163.291 545.463 -211.222 71.9305 -202.692 -1209.92 GPRESSAVG: 426000 592.55 -168.873 68.9769 -156.236 535.741 -206.765 64.8364 -200.686 -1213.33 TIMING: 426000 CPU: 9890.01, 0.0235194/step Wall: 9890.01, 0.0235194/step, 36.4159 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 426000 6322.9706 12164.2816 5075.7565 263.3980 -113315.9688 1258.6492 2.2236 0.0000 35226.7357 -53001.9537 308.6347 -88228.6894 -52811.8531 309.6272 -11909.7293 248.9832 455865.5533 -24.7521 -28.3455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 426000 SMD 426100 -12.2951 -12.0681 4.49632 0 0 -234.792 PRESSURE: 426100 -12218 -196.509 57.0719 -196.509 -11926.5 -404.709 54.084 -398.429 -14163.8 GPRESSURE: 426100 156.445 -144.056 163.269 -150.842 151.622 -69.5652 38.0047 -263.919 -2114.53 PRESSAVG: 426100 709.692 -129.031 118.737 -129.031 597.284 -45.3004 116.399 -37.6762 -1227.69 GPRESSAVG: 426100 700.068 -131.868 112.737 -139.345 601.443 -45.7421 118.38 -30.256 -1232.83 ENERGY: 426100 6471.5272 12080.4776 5075.9475 238.5136 -113158.5448 992.2561 1.9780 0.0000 35265.5724 -53032.2723 308.9750 -88297.8447 -52839.1845 309.0820 -12769.4494 -602.1549 457225.4386 26.4279 22.8952 SMD 426200 -11.6503 -12.3194 4.14753 0 0 -210.628 PRESSURE: 426200 -11690.3 -88.8101 -83.1506 -88.8101 -11549.6 46.7256 -91.2157 51.6825 -13360.7 GPRESSURE: 426200 542.212 -172.907 0.128005 -345.243 492.505 75.1392 -3.06794 154.415 -1193.75 PRESSAVG: 426200 615.635 -118.76 47.4672 -118.76 731.47 -49.6058 37.5743 -44.3962 -1303.84 GPRESSAVG: 426200 617.962 -105.742 75.5612 -122.821 730.262 -59.7744 34.5004 -51.9958 -1298.98 ENERGY: 426200 6398.6878 12211.0303 5078.7354 255.1522 -113496.1058 1211.7628 3.1163 0.0000 35283.8105 -53053.8105 309.1348 -88337.6210 -52869.6729 309.4783 -12200.2213 -53.0124 455428.7446 14.4200 16.4140 SMD 426300 -11.2411 -12.3286 4.87308 0 0 -261.108 PRESSURE: 426300 -10870.8 360.941 728.027 360.941 -10953.6 -691.963 727.354 -690.262 -12825.4 GPRESSURE: 426300 1432.51 -6.65205 309.8 29.1341 904.283 -383.209 344.957 -371.486 -791.046 PRESSAVG: 426300 587.069 -58.0693 184.588 -58.0693 601.806 -104.375 180.663 -100.971 -1297.06 GPRESSAVG: 426300 590.291 -64.9379 166.38 -47.1952 599.781 -93.4527 186.323 -95.1039 -1293.8 ENERGY: 426300 6386.1412 12274.3910 5018.7723 257.8485 -113537.4539 1242.3732 1.8395 0.0000 35357.1789 -52998.9093 309.7776 -88356.0882 -52815.8129 310.1715 -11549.9135 515.2491 455389.9067 -36.0626 -34.5747 SMD 426400 -11.4244 -12.0535 5.09652 0 0 -276.702 PRESSURE: 426400 -11817 -42.3603 459.602 -42.3603 -11573.3 -213.686 461.536 -221.462 -13858.9 GPRESSURE: 426400 188.092 -173.356 256.52 -215.153 297.347 93.2218 61.2956 -12.312 -1711.57 PRESSAVG: 426400 690.888 37.6264 94.3688 37.6264 535.511 -101.878 96.2656 -107.181 -1165.27 GPRESSAVG: 426400 690.812 44.608 100.615 31.2272 539.773 -101.385 83.5421 -106.53 -1167.48 ENERGY: 426400 6408.0070 12098.3324 5104.2314 268.3749 -112959.1497 743.3474 1.9428 0.0000 35270.4812 -53064.4327 309.0180 -88334.9139 -52870.6153 309.3010 -12416.4096 -408.7093 456385.8287 20.3776 21.0353 SMD 426500 -12.0071 -12.0347 4.74108 0 0 -252.075 PRESSURE: 426500 -11722 169.208 227.969 169.208 -11576.5 -78.2557 231.493 -88.8939 -13222.2 GPRESSURE: 426500 515.482 20.4721 -55.2032 105.37 417.096 -59.0886 73.1936 -245.791 -1177.82 PRESSAVG: 426500 559.929 46.2042 117.615 46.2042 647.261 -67.1784 121.872 -75.1716 -1319.38 GPRESSAVG: 426500 562.321 41.744 105.177 58.7247 651.692 -70.6889 128.647 -80.6303 -1314.76 ENERGY: 426500 6439.4321 12187.4994 5039.7979 265.5876 -113074.3645 1041.6084 1.5903 0.0000 35104.4848 -52994.3639 307.5637 -88098.8487 -52812.6882 308.9643 -12173.5564 -81.7472 456085.8293 -37.3958 -33.5829 SMD 426600 -11.7022 -12.2253 4.58037 0 0 -240.979 PRESSURE: 426600 -11680.5 -64.3713 261.274 -64.3713 -11498.8 -325.43 269.333 -342.798 -13292 GPRESSURE: 426600 814.169 -81.6214 120.834 -34.8706 656.505 -125.018 44.6851 -321.423 -1282.52 PRESSAVG: 426600 512.092 -47.2893 49.5462 -47.2893 706.071 -161.202 56.1387 -174.185 -1144.03 GPRESSAVG: 426600 515.572 -42.0263 59.6333 -47.1612 706.664 -167.039 48.9709 -175.588 -1145.69 ENERGY: 426600 6492.6842 12292.9848 5073.5187 256.9559 -113385.3889 1235.0549 1.2442 0.0000 35128.1314 -52904.8148 307.7708 -88032.9462 -52724.6996 309.8502 -12157.1198 62.7177 455715.2912 24.7103 25.5155 SMD 426700 -11.1312 -12.3102 4.83663 0 0 -258.853 PRESSURE: 426700 -12050.2 316.606 -79.6695 316.606 -11503.3 100.212 -76.7616 82.1884 -13630.9 GPRESSURE: 426700 506.507 122.112 133.9 274.897 559.172 23.7529 139.862 -85.3314 -1604.79 PRESSAVG: 426700 553.4 -44.9712 51.3344 -44.9712 623.511 -65.2442 56.7711 -83.5159 -1127.16 GPRESSAVG: 426700 559.246 -43.1675 46.8817 -56.7215 614.572 -55.2359 61.432 -87.6196 -1139.08 ENERGY: 426700 6405.3910 12169.4127 5068.2870 254.5748 -113240.5370 972.6220 2.1354 0.0000 35412.9540 -52955.1602 310.2663 -88368.1142 -52776.2183 309.5571 -12394.8002 -179.7045 455950.1146 16.5847 11.5798 SMD 426800 -11.832 -12.4742 5.21853 0 0 -285.457 PRESSURE: 426800 -11620 246.766 -289.886 246.766 -11526.5 99.2319 -295.927 85.8048 -13456.9 GPRESSURE: 426800 564.459 114.75 -152.388 -69.6304 676.542 77.9593 70.2164 35.5001 -1518.27 PRESSAVG: 426800 597.87 75.4349 12.4546 75.4349 581.932 -129.813 11.5968 -144.322 -1292.22 GPRESSAVG: 426800 588.332 62.3494 15.739 81.6289 584.938 -121.352 22.5152 -145.798 -1286.31 ENERGY: 426800 6458.7760 12232.3776 5031.5969 256.4441 -113208.4856 1158.2869 2.9517 0.0000 35035.8862 -53032.1663 306.9626 -88068.0525 -52853.2559 309.3532 -12201.1245 -92.4224 456266.2434 -37.4736 -37.6798 SMD 426900 -11.7066 -12.7532 5.15596 0 0 -281.179 PRESSURE: 426900 -11585.8 175.786 -451.013 175.786 -11380.1 -170.72 -461.143 -177.37 -13101 GPRESSURE: 426900 815.277 138.323 -234.946 244.677 716.194 3.8208 -316.986 -248.603 -1012.22 PRESSAVG: 426900 641.28 79.104 -32.4449 79.104 532.768 -160.399 -41.6284 -168.55 -1135.2 GPRESSAVG: 426900 636.211 83.2531 -36.128 74.2662 539.017 -177.223 -42.8607 -161.021 -1133.06 ENERGY: 426900 6302.0458 12205.1146 5011.5476 250.7735 -113604.8722 1335.6534 1.7507 0.0000 35393.3846 -53104.6019 310.0948 -88497.9865 -52918.2091 309.4799 -12022.3110 173.0829 455873.9781 12.9477 14.0557 SMD 427000 -11.6113 -12.3572 4.46217 0 0 -233.045 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 427000 -11444 52.09 -19.5742 52.09 -11583.9 -132.672 -30.448 -135.496 -12534.4 GPRESSURE: 427000 842.051 140.244 112.531 69.0362 275.218 -39.7803 203.739 -9.47237 -948.693 PRESSAVG: 427000 593.73 10.5027 -76.4556 10.5027 539.28 -115.388 -88.9865 -118.262 -1131.18 GPRESSAVG: 427000 595.257 19.6158 -76.6512 20.0693 525.885 -107.38 -99.1798 -111.071 -1125.65 TIMING: 427000 CPU: 9913.31, 0.0232941/step Wall: 9913.31, 0.0232941/step, 36.0605 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 427000 6268.2992 12112.0685 5025.7008 261.3578 -113038.7348 1070.8000 1.8903 0.0000 35179.5044 -53119.1135 308.2209 -88298.6180 -52923.4015 308.5364 -11854.1045 56.1919 456537.6519 0.6108 -1.5012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 427000 WRITING COORDINATES TO DCD FILE AT STEP 427000 WRITING COORDINATES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART VELOCITIES SMD 427100 -11.5729 -12.0104 4.48544 0 0 -234.73 PRESSURE: 427100 -11803.9 134.181 -303.327 134.181 -11658.3 -292.687 -307.934 -299.472 -13097.1 GPRESSURE: 427100 514.5 -46.8952 -80.3043 114.224 491.296 -173.407 57.2963 -195.66 -1226.12 PRESSAVG: 427100 624.865 -22.7832 -85.7052 -22.7832 671.265 -105.221 -94.6398 -112.434 -1167.85 GPRESSAVG: 427100 630.928 -29.2105 -90.0596 -20.8931 678.331 -106.17 -94.2278 -129.205 -1168.81 ENERGY: 427100 6341.9495 12133.4196 5001.6916 261.0237 -113295.2734 1210.6337 2.7595 0.0000 35140.4855 -53203.3102 307.8791 -88343.7957 -53017.7459 308.6240 -12186.4386 -73.4404 456531.6417 42.7584 46.8174 SMD 427200 -11.7157 -12.1856 4.48528 0 0 -234.789 PRESSURE: 427200 -11945.8 192.88 -181.929 192.88 -11113.7 -120.152 -187.585 -139.676 -13288.8 GPRESSURE: 427200 515.448 4.85607 -69.8808 -10.5769 1171.07 -54.8164 -82.3179 -195.757 -991.98 PRESSAVG: 427200 533.6 -90.6177 -174.995 -90.6177 647.95 -52.8681 -181.336 -67.5199 -1113.33 GPRESSAVG: 427200 535.982 -92.3581 -167.945 -104.214 659.677 -61.9034 -180.671 -66.449 -1108.09 ENERGY: 427200 6498.6588 12162.5646 5022.1818 255.5072 -113536.8441 1354.8818 2.8999 0.0000 34986.8632 -53253.2870 306.5331 -88240.1502 -53067.0638 308.5547 -12116.0871 231.5119 454996.3246 22.7414 29.1905 SMD 427300 -11.4683 -12.7396 4.47419 0 0 -234.088 PRESSURE: 427300 -11895.7 -319.05 -69.2171 -319.05 -11638.1 36.8718 -75.6719 13.0932 -13211 GPRESSURE: 427300 990.337 -360.844 -153.23 -364.019 836.138 153.225 4.23126 -121.723 -978.291 PRESSAVG: 427300 539.243 -60.3388 -77.341 -60.3388 679.262 78.0021 -82.1106 57.8437 -1320.95 GPRESSAVG: 427300 533.711 -58.0039 -79.9737 -50.5652 677.499 79.3227 -79.7098 64.7644 -1327.46 ENERGY: 427300 6360.3746 12273.2577 5042.7091 241.6124 -113607.1711 1223.2055 2.4590 0.0000 35133.6718 -53329.8810 307.8194 -88463.5528 -53142.8105 308.4854 -12248.2737 282.7281 455880.9063 -34.1467 -38.7509 SMD 427400 -11.4082 -12.8623 4.44294 0 0 -231.986 PRESSURE: 427400 -12495.7 -34.0068 -335.885 -34.0068 -12381.8 433.845 -334.963 423.523 -14157.5 GPRESSURE: 427400 154.281 -147.251 -201.999 15.8684 368.602 440.96 -110.978 370.072 -1920.14 PRESSAVG: 427400 732.127 -106.278 -81.452 -106.278 578.433 19.9735 -84.0506 2.19405 -1225.28 GPRESSAVG: 427400 727.164 -107.588 -81.2115 -99.8402 572.172 21.7671 -78.3983 7.18565 -1229.5 ENERGY: 427400 6362.7395 12067.5211 5084.8149 252.6943 -113444.8530 991.9624 2.0635 0.0000 35210.1094 -53472.9477 308.4891 -88683.0572 -53283.4918 308.5154 -13011.6611 -465.7508 456157.9182 28.4255 23.2792 SMD 427500 -11.8371 -12.9607 4.78173 0 0 -255.594 PRESSURE: 427500 -11578.4 -294.623 -178.276 -294.623 -11798.1 135.593 -171.206 127.295 -13158.6 GPRESSURE: 427500 631.174 -120.65 -294.295 39.7881 469.666 99.1669 -199.509 65.7927 -1293.09 PRESSAVG: 427500 732.455 -131.906 -21.6161 -131.906 445.215 1.80542 -17.0895 -9.23182 -1183.87 GPRESSAVG: 427500 728.718 -130.537 -17.2169 -141.405 446.198 3.1644 -33.3952 -12.4302 -1187.06 ENERGY: 427500 6320.2072 11998.9079 5080.2584 233.1807 -113150.3070 1017.1246 0.8701 0.0000 35083.7341 -53416.0240 307.3819 -88499.7580 -53227.8411 307.5043 -12178.3949 -64.0846 456546.7740 -2.0659 -4.0477 SMD 427600 -12.0127 -12.8995 4.90335 0 0 -264.114 PRESSURE: 427600 -10957.8 -559.37 -316.062 -559.37 -11422.3 211.586 -322.904 196.275 -13284.5 GPRESSURE: 427600 896.312 -79.3288 -220.057 25.8924 773.788 253.164 -218.238 151.429 -1444.79 PRESSAVG: 427600 695.792 -200.592 -19.5397 -200.592 421.812 -44.5677 -19.9762 -55.8328 -1076.32 GPRESSAVG: 427600 699.638 -196.439 -21.248 -184.812 420.144 -46.665 -10.4413 -61.8413 -1069.9 ENERGY: 427600 6361.5017 12146.4764 5088.7282 257.5944 -113442.3860 1019.5686 1.2605 0.0000 35149.7802 -53417.4760 307.9605 -88567.2562 -53229.6107 307.9219 -11888.2121 75.1049 455169.0782 13.7607 16.6279 SMD 427700 -11.8721 -13.0046 4.73783 0 0 -252.683 PRESSURE: 427700 -11536.5 -95.9543 -197.865 -95.9543 -11265.9 29.1412 -199.609 7.08089 -13240 GPRESSURE: 427700 635.256 57.3033 -57.3221 4.88415 848.352 46.88 -88.37 178.364 -1260.14 PRESSAVG: 427700 608.409 -78.7328 -109.135 -78.7328 555.698 -27.0514 -112.529 -45.9847 -1162.33 GPRESSAVG: 427700 608.216 -79.1713 -118.258 -85.578 554.354 -23.3579 -111.245 -44.9093 -1161.62 ENERGY: 427700 6244.8648 12010.9919 5040.0992 247.7508 -113359.2516 1202.2631 3.2474 0.0000 35147.4850 -53462.5494 307.9404 -88610.0344 -53277.7132 308.3862 -12014.1214 74.4906 456153.9084 0.5914 0.3176 SMD 427800 -12.1212 -13.1707 4.63534 0 0 -245.632 PRESSURE: 427800 -11361 -45.8915 -420.153 -45.8915 -11523.1 -460.986 -420.388 -472.505 -12981.9 GPRESSURE: 427800 741.274 -117.518 -159.399 120.784 630.876 -415.209 -249.104 -363.321 -1015.23 PRESSAVG: 427800 673.022 -111.096 -50.3369 -111.096 589.094 -88.5926 -49.0327 -102.637 -1309.68 GPRESSAVG: 427800 676.329 -113.581 -35.0088 -109.49 595.669 -99.9436 -51.3771 -99.0383 -1307.93 ENERGY: 427800 6288.9672 12081.7648 5066.2227 248.9908 -113489.0323 1241.3335 1.6160 0.0000 35079.6649 -53480.4724 307.3462 -88560.1373 -53294.7894 307.4801 -11955.3176 118.9727 455762.1306 -15.8533 -11.9790 SMD 427900 -12.2355 -12.8457 4.96195 0 0 -268.394 PRESSURE: 427900 -11438.7 -147.598 -194.628 -147.598 -11324.4 39.6737 -195.394 32.122 -13102 GPRESSURE: 427900 687.763 -141.324 -61.5174 -128.167 659.302 -91.5831 -14.0959 57.7893 -994.033 PRESSAVG: 427900 674.595 -56.7824 -50.1643 -56.7824 476.013 26.3087 -52.8494 17.0131 -1154.29 GPRESSAVG: 427900 668.908 -59.0104 -58.6417 -70.3821 475.585 27.5172 -46.5945 15.5112 -1159.48 ENERGY: 427900 6292.9807 12145.4691 5024.1617 234.7821 -113327.5660 1175.7917 1.1372 0.0000 34912.0557 -53541.1879 305.8777 -88453.2436 -53353.5387 307.3016 -11955.0410 117.6776 456061.3435 -1.2280 -4.9956 SMD 428000 -12.2149 -12.9095 4.74885 0 0 -253.657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 428000 -11953.6 48.9633 -313.076 48.9633 -11482.1 -52.4554 -313.14 -64.409 -13712.3 GPRESSURE: 428000 625.171 56.3329 -77.707 -154.823 788.564 -85.7087 -235.422 -18.1882 -1449.35 PRESSAVG: 428000 616.924 -189.341 -65.8323 -189.341 592.746 53.4868 -66.3903 44.9827 -1199.26 GPRESSAVG: 428000 629.04 -179.365 -71.6097 -188.046 590.696 60.433 -73.2833 59.033 -1203.08 TIMING: 428000 CPU: 9936.61, 0.0233037/step Wall: 9936.61, 0.0233037/step, 36.0689 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 428000 6385.2108 12055.1522 5072.2373 228.8041 -113402.4134 971.9368 1.5000 0.0000 35187.8569 -53499.7153 308.2941 -88687.5722 -53314.3155 307.3031 -12382.6488 -11.8721 456130.6307 3.4682 5.5527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 428000 WRITING COORDINATES TO DCD FILE AT STEP 428000 WRITING COORDINATES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART VELOCITIES SMD 428100 -11.7901 -12.8041 4.71434 0 0 -251.329 PRESSURE: 428100 -11620.2 31.8098 -339.019 31.8098 -11744.1 63.5973 -342.132 52.9642 -13314.4 GPRESSURE: 428100 599.19 -59.76 -17.1947 -130.134 733.721 -47.0162 91.9751 98.5714 -1240.62 PRESSAVG: 428100 653.703 -74.6421 -1.09669 -74.6421 641.108 39.9475 -4.36469 24.8452 -1240.93 GPRESSAVG: 428100 650.922 -80.9192 7.93493 -77.9944 638.539 49.4239 -2.51648 13.0341 -1234.46 ENERGY: 428100 6360.6628 12170.8673 5043.4390 272.0688 -113481.2600 1247.1670 0.7952 0.0000 34853.0056 -53533.2543 305.3604 -88386.2599 -53348.1125 307.2841 -12226.2422 30.7647 455228.4688 17.9614 18.3350 SMD 428200 -11.6906 -12.3532 4.8741 0 0 -262.498 PRESSURE: 428200 -12165.9 -279.895 -267.632 -279.895 -11734.8 200.246 -270.322 188.942 -13739.7 GPRESSURE: 428200 -84.1708 -192.128 -120.424 -281.203 206.948 202.964 -109.435 255.772 -1750.48 PRESSAVG: 428200 582.853 -73.6636 39.6937 -73.6636 603.272 -85.7253 37.4236 -97.9138 -1209.12 GPRESSAVG: 428200 579.08 -72.148 41.375 -76.5851 602.534 -101.124 42.8586 -83.9626 -1214.77 ENERGY: 428200 6381.1098 12293.1981 5097.3295 248.7578 -113122.2252 762.8522 0.9598 0.0000 34792.0703 -53545.9477 304.8265 -88338.0180 -53364.0070 306.7374 -12546.8041 -542.5664 456132.3187 -7.6657 -11.0529 LDB: ============= START OF LOAD BALANCING ============== 9985.69 LDB: ============== END OF LOAD BALANCING =============== 9985.69 SMD 428300 -11.5829 -11.9745 4.76819 0 0 -255.21 PRESSURE: 428300 -11169.7 -382.863 88.2533 -382.863 -11470.3 135.598 83.846 127.464 -12747.3 GPRESSURE: 428300 1096.53 -238.394 109.05 -307.75 534.393 84.8136 98.9069 -43.013 -820.316 PRESSAVG: 428300 639.467 -45.0722 -127.384 -45.0722 584.87 -71.0431 -130.335 -81.8596 -1220.84 GPRESSAVG: 428300 636.404 -43.5899 -130.5 -35.1252 589.51 -57.561 -137.414 -93.9822 -1208.59 ENERGY: 428300 6395.0433 12224.8493 5069.1410 226.5533 -113579.5264 1195.8405 1.5853 0.0000 34944.3379 -53522.1758 306.1606 -88466.5136 -53335.2245 306.5988 -11795.7656 270.2030 455334.4226 1.1655 5.7750 LDB: ============= START OF LOAD BALANCING ============== 9988.03 LDB: TIME 9988.04 LOAD: AVG 1.54291 MAX 1.61324 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26294 LDB: TIME 9988.04 LOAD: AVG 1.54291 MAX 1.61324 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26294 LDB: ============== END OF LOAD BALANCING =============== 9988.04 SMD 428400 -11.7165 -11.7833 4.90081 0 0 -264.493 PRESSURE: 428400 -11636.8 -327.662 217.02 -327.662 -12044.8 -235.518 224.86 -236.144 -13328.6 GPRESSURE: 428400 671.165 -113.982 147.299 -346.439 221.012 24.4613 18.0615 67.9278 -1186.41 PRESSAVG: 428400 644.016 -103.747 -63.7335 -103.747 637.152 23.1459 -62.2195 19.5736 -1202.79 GPRESSAVG: 428400 650.155 -106.231 -74.8369 -102.913 638.224 13.1187 -60.2683 26.6944 -1211.99 ENERGY: 428400 6377.9951 12070.7148 5028.2729 251.0766 -113255.8646 960.5788 1.8203 0.0000 35085.7360 -53479.6701 307.3994 -88565.4061 -53297.7654 306.9179 -12336.7169 -98.0788 455468.9701 26.1257 25.4614 SMD 428500 -11.9529 -11.7577 5.31529 0 0 -293.36 PRESSURE: 428500 -12195.7 -328.314 289.809 -328.314 -11861.1 -113.81 300.747 -116.066 -13618.3 GPRESSURE: 428500 432.388 -168.709 315.945 -214.945 683.311 271.963 114.64 21.5911 -1158.36 PRESSAVG: 428500 567.844 -79.1504 59.5697 -79.1504 590.312 2.64102 67.9326 1.64806 -1210.57 GPRESSAVG: 428500 564.023 -85.6856 62.7142 -83.0168 586.53 10.1621 68.1884 -12.5175 -1208.99 ENERGY: 428500 6301.9276 12170.2200 5055.5998 232.5808 -113512.3980 1123.4261 1.8892 0.0000 35137.9901 -53488.7644 307.8572 -88626.7546 -53304.5640 307.4009 -12558.3687 -14.2209 455004.5258 -17.4701 -19.4786 SMD 428600 -11.6868 -12.2181 4.98019 0 0 -270.147 PRESSURE: 428600 -11695.1 -263.329 11.6452 -263.329 -12140.5 236.213 30.8933 232.742 -13245.7 GPRESSURE: 428600 879.461 -260.06 -89.9225 -58.6612 315.491 172.986 42.781 69.7265 -800.989 PRESSAVG: 428600 721.117 -62.323 43.982 -62.323 527.657 8.68389 59.9588 6.38767 -1202.94 GPRESSAVG: 428600 714.655 -59.3107 52.1818 -62.2515 527.771 -5.90895 62.0369 9.3259 -1200.35 ENERGY: 428600 6314.4346 12282.9187 5052.1806 259.5815 -113496.0492 1088.3728 1.7658 0.0000 35040.3669 -53456.4281 307.0019 -88496.7950 -53270.2327 307.8136 -12360.4555 131.3212 454493.5246 15.2779 14.0248 SMD 428700 -10.9641 -12.7516 5.28638 0 0 -291.491 PRESSURE: 428700 -12293.9 207.566 -7.19121 207.566 -11821.1 97.368 7.72946 95.5174 -13672.2 GPRESSURE: 428700 -138.2 95.7927 -51.2221 -0.0874843 296.306 -84.4401 14.834 52.5353 -1501.89 PRESSAVG: 428700 629.368 -65.2133 9.75238 -65.2133 564.13 106.689 27.7781 103.201 -1203.52 GPRESSAVG: 428700 628.775 -72.5081 17.6346 -56.5384 555.079 116.418 27.0373 92.1868 -1201.27 ENERGY: 428700 6417.5606 12205.2121 5089.5261 242.4330 -113566.7141 1134.2747 1.4167 0.0000 35033.6939 -53442.5970 306.9434 -88476.2909 -53259.3168 308.1590 -12595.7385 -447.9293 456046.8572 -3.3399 -5.8063 SMD 428800 -11.3493 -12.0541 5.18357 0 0 -284.417 PRESSURE: 428800 -11205.2 334.532 -39.7201 334.532 -11427.4 82.3564 -25.9166 86.7046 -13116.1 GPRESSURE: 428800 1001.74 144.514 24.0935 271.257 673.106 102.695 198.228 152.978 -959.716 PRESSAVG: 428800 725.336 -62.581 -8.84378 -62.581 405.989 74.6664 5.199 78.1297 -1226.94 GPRESSAVG: 428800 734.863 -58.2901 -16.7867 -74.1018 405.463 75.4406 0.803473 85.9068 -1226.59 ENERGY: 428800 6319.7164 12197.8323 5050.3566 237.0519 -113513.2070 1242.0014 1.1891 0.0000 35053.5387 -53411.5205 307.1173 -88465.0592 -53220.4639 308.3386 -11916.2202 238.3775 456029.5359 -31.8706 -28.7558 SMD 428900 -11.1702 -12.1973 4.93979 0 0 -267.549 PRESSURE: 428900 -11373.5 49.3295 377.677 49.3295 -11197.7 -24.2152 390.079 -16.1748 -13327.2 GPRESSURE: 428900 690.457 -195.421 177.428 -49.8768 859.684 -134.289 247.34 30.9451 -1183.9 PRESSAVG: 428900 742.81 -79.0863 127.855 -79.0863 522.33 99.6206 138.425 105.821 -1264.61 GPRESSAVG: 428900 744.228 -86.9584 124.512 -79.7576 540.513 101.137 140.539 108.937 -1269.51 ENERGY: 428900 6366.2198 12234.5706 5094.9778 245.7602 -113502.5013 1117.0468 1.3239 0.0000 35147.3069 -53295.2953 307.9388 -88442.6022 -53114.1499 308.0736 -11966.1031 122.0815 455249.0902 0.1782 5.0757 SMD 429000 -11.2573 -12.5588 4.58319 0 0 -242.842 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 429000 -10990.6 -142.389 -149.614 -142.389 -11523.6 61.5765 -134.391 63.9973 -13175.6 GPRESSURE: 429000 1248.65 -33.2267 -58.3286 -193.213 639.026 68.4944 -32.2914 125.532 -1048.26 PRESSAVG: 429000 681.957 -65.0468 53.5395 -65.0468 650.629 25.3271 67.1302 27.6152 -1361.67 GPRESSAVG: 429000 677.421 -52.9772 60.1818 -64.6247 647.548 20.7343 69.0089 26.484 -1356.38 TIMING: 429000 CPU: 9959.94, 0.0233255/step Wall: 9959.94, 0.0233255/step, 36.0961 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 429000 6260.1705 12201.3513 5096.1808 255.7566 -113391.2857 1141.9522 2.4264 0.0000 35110.9971 -53322.4508 307.6207 -88433.4479 -53136.6375 307.8398 -11896.5892 279.8054 455365.6231 -9.6945 -10.4711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 429000 WRITING COORDINATES TO DCD FILE AT STEP 429000 WRITING COORDINATES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART VELOCITIES SMD 429100 -11.2837 -12.6298 4.53846 0 0 -239.804 PRESSURE: 429100 -11772.5 -321.589 145.571 -321.589 -11965 402.66 154.484 399.766 -13568.8 GPRESSURE: 429100 466.574 -295.738 185.401 -483.788 353.089 401.983 126.126 296.403 -1318.01 PRESSAVG: 429100 620.761 -73.353 8.42931 -73.353 652.556 78.7119 19.4593 80.1454 -1192.85 GPRESSAVG: 429100 621.453 -78.1858 6.28789 -64.5172 650.442 77.297 12.9927 79.9311 -1195.88 ENERGY: 429100 6361.0188 12430.1466 5084.2850 242.9038 -113575.9252 1214.6891 1.5738 0.0000 34948.5509 -53292.7571 306.1975 -88241.3081 -53106.5192 307.9479 -12435.4465 -166.1169 455259.9966 26.8229 25.3392 SMD 429200 -11.2459 -12.2929 4.76548 0 0 -255.646 PRESSURE: 429200 -11642.7 121.584 -70.8487 121.584 -11943.8 -226.711 -63.8192 -225.204 -13970.8 GPRESSURE: 429200 631.22 -99.5376 -69.0768 89.0408 527.783 -196.782 -187.718 28.2918 -1648.98 PRESSAVG: 429200 663.797 -147.433 -76.5112 -147.433 589.782 76.2442 -67.7766 77.9067 -1224.4 GPRESSAVG: 429200 662.764 -150.399 -76.5586 -157.755 588.464 74.717 -63.9696 66.2275 -1227.15 ENERGY: 429200 6452.3369 12280.6196 5046.5437 253.1966 -113450.2572 1064.7135 2.0744 0.0000 35109.6146 -53241.1579 307.6086 -88350.7725 -53061.8128 307.7613 -12519.0921 -163.3257 456160.0547 9.7254 8.0275 SMD 429300 -11.3814 -12.2313 4.98631 0 0 -271.059 PRESSURE: 429300 -11929.7 -82.139 -258.831 -82.139 -11551.3 109.455 -253.965 117.828 -13583.1 GPRESSURE: 429300 490.198 -126.18 -179.464 -284.803 929.183 59.0753 -144.877 -94.5362 -1305.86 PRESSAVG: 429300 526.082 -66.3261 -84.8265 -66.3261 664.511 -41.8307 -76.9631 -36.8736 -1234.33 GPRESSAVG: 429300 518.682 -50.8128 -87.6767 -63.4786 664.122 -39.1313 -82.0696 -27.5938 -1228.57 ENERGY: 429300 6290.3889 12209.7671 5156.7864 272.5334 -113528.5810 1226.1607 1.5152 0.0000 35103.4814 -53267.9478 307.5549 -88371.4292 -53085.6743 308.2778 -12354.6997 37.8402 455740.2375 -14.5786 -15.2562 SMD 429400 -11.0497 -12.3099 4.89472 0 0 -264.765 PRESSURE: 429400 -11790 -307.9 137.684 -307.9 -11931.2 168.517 132.088 175.039 -13796.9 GPRESSURE: 429400 455.465 -193.817 58.3818 -252.084 544.585 -36.276 7.61894 -91.5953 -1402.74 PRESSAVG: 429400 705.243 -112.607 -13.3157 -112.607 609.68 84.066 -13.5712 92.7258 -1161.79 GPRESSAVG: 429400 716.063 -122.557 -21.657 -110.272 609.098 75.8174 -9.38447 100.108 -1169.93 ENERGY: 429400 6249.4245 12374.3461 5067.4135 230.3618 -113485.1691 1157.7783 0.8336 0.0000 35109.5818 -53295.4294 307.6083 -88405.0112 -53106.8199 308.4313 -12506.0411 -134.2290 455604.5446 51.0458 51.7434 SMD 429500 -10.8481 -12.317 4.79037 0 0 -257.584 PRESSURE: 429500 -11290.9 -155.175 30.274 -155.175 -11590.1 76.1556 25.6896 90.6245 -13864.4 GPRESSURE: 429500 624.034 -22.5829 21.3261 -136.505 562.793 -172.859 162.094 -106.798 -1733.99 PRESSAVG: 429500 775.179 -119.581 -57.2415 -119.581 616.085 30.5914 -61.1666 41.6839 -1309.03 GPRESSAVG: 429500 771.276 -116.405 -49.8155 -126.209 617.886 38.6614 -60.1722 32.1393 -1310.4 ENERGY: 429500 6365.2881 12169.3134 5130.9630 240.8358 -113587.0588 1162.1144 0.7844 0.0000 35256.0089 -53261.7508 308.8912 -88517.7597 -53078.5043 308.6436 -12248.4430 -182.3868 455896.1554 27.4110 26.2544 SMD 429600 -10.892 -12.1041 4.75884 0 0 -255.463 PRESSURE: 429600 -11632.2 -547.591 -122.998 -547.591 -11632.4 209.828 -121.098 221.275 -13035.9 GPRESSURE: 429600 487.761 -256.347 -213.686 -156.535 743.211 204.854 18.4473 110.963 -1062.26 PRESSAVG: 429600 662.735 -118.706 -38.4992 -118.706 592.926 108.957 -41.5285 118.66 -1211.65 GPRESSAVG: 429600 665.103 -114.357 -44.4525 -116.033 595.547 103.865 -35.6655 124.819 -1208.62 ENERGY: 429600 6228.8284 12173.4202 5139.6731 256.1815 -113396.4480 1018.8287 0.2634 0.0000 35301.5534 -53277.6993 309.2903 -88579.2526 -53089.1503 308.4398 -12100.1860 56.2361 456332.8739 14.6690 17.3437 SMD 429700 -11.1575 -12.4684 4.90402 0 0 -265.62 PRESSURE: 429700 -11355.7 -38.3606 88.8227 -38.3606 -11790.6 527.956 90.8472 539.279 -13350.3 GPRESSURE: 429700 882.189 36.9874 26.9502 -139.396 570.798 332.393 149.387 222.664 -1315.43 PRESSAVG: 429700 695.328 -87.4744 -31.7116 -87.4744 519.929 177.943 -27.0047 188.256 -1235.83 GPRESSAVG: 429700 697.076 -89.9553 -29.8669 -83.1147 520.168 183.911 -22.3842 191.613 -1236.1 ENERGY: 429700 6332.9396 12189.5206 5074.5926 242.3118 -113516.4231 1235.1144 0.8631 0.0000 35164.1503 -53276.9307 308.0864 -88441.0810 -53087.4241 307.6004 -12165.5132 45.8511 455630.6158 -6.8583 -6.2852 SMD 429800 -11.3375 -12.5515 4.98241 0 0 -271.136 PRESSURE: 429800 -11460.9 -297.013 -90.3543 -297.013 -11911.8 73.8276 -90.1448 82.7798 -13270.6 GPRESSURE: 429800 547.51 -167.524 96.8561 -39.2187 523.378 250.663 12.317 -35.8207 -1396.04 PRESSAVG: 429800 629.469 -93.3169 71.2475 -93.3169 569.314 120.545 69.7075 131.678 -1239.03 GPRESSAVG: 429800 623.081 -102.808 77.1131 -93.5445 563.116 121.346 62.6178 125.127 -1240.16 ENERGY: 429800 6376.2534 12285.7915 5061.0089 240.3044 -113452.0448 1182.9461 0.8672 0.0000 35052.7840 -53252.0893 307.1107 -88304.8733 -53069.7148 308.4193 -12214.4241 -108.3842 455960.4988 -13.4161 -17.9871 SMD 429900 -11.4829 -12.1775 5.11911 0 0 -280.703 PRESSURE: 429900 -11439.5 -405.711 101.322 -405.711 -11223.6 355.145 104.084 352.259 -13851.9 GPRESSURE: 429900 613.037 -101.408 161.81 -336.353 960.6 266.751 136.659 321.24 -1435.25 PRESSAVG: 429900 649.096 -133.605 77.5479 -133.605 629.553 144.103 78.1561 143.509 -1273.28 GPRESSAVG: 429900 653.896 -127.038 73.5917 -132.153 618.611 138.842 75.5353 145.211 -1264.71 ENERGY: 429900 6384.4786 12025.2777 5178.7819 265.1602 -113447.4177 1198.1908 0.5768 0.0000 35098.1312 -53296.8205 307.5080 -88394.9517 -53110.8650 308.0988 -12171.6688 46.1293 455975.2577 1.7886 2.5974 SMDTITLE: TS CURRENT_POSITION FORCE SMD 430000 -11.2729 -12.2396 5.30614 0 0 -293.767 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 430000 -11556.2 -118.983 -74.58 -118.983 -10911 -273.767 -76.8732 -279.419 -13267.1 GPRESSURE: 430000 708.016 -108.774 -50.9028 50.9821 982.372 -94.6505 -260.482 -81.0557 -1144.25 PRESSAVG: 430000 688.176 -154.142 99.9758 -154.142 621.397 107.37 96.2711 105.454 -1249.39 GPRESSAVG: 430000 688.398 -152.275 95.1163 -161.562 629.396 111.104 91.2978 97.807 -1252.36 TIMING: 430000 CPU: 9983.18, 0.0232451/step Wall: 9983.18, 0.0232451/step, 35.9654 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430000 6260.5120 12267.0219 5139.4303 250.6373 -113251.2932 1018.3165 0.9937 0.0000 35105.4541 -53208.9275 307.5722 -88314.3816 -53023.7248 307.7410 -11911.4267 182.0476 455939.8261 20.0595 21.8124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING COORDINATES TO DCD FILE AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES SMD 430100 -10.916 -12.3638 4.65851 0 0 -248.84 PRESSURE: 430100 -11898.8 -320.623 275.615 -320.623 -11673.9 322.916 280.426 314.549 -13448.1 GPRESSURE: 430100 423.569 -64.3218 111.729 -287.269 188.964 315.422 137.251 129.173 -1296.2 PRESSAVG: 430100 736.593 -81.2035 77.3937 -81.2035 491.624 -0.113483 77.6977 -5.82881 -1263.78 GPRESSAVG: 430100 738.93 -81.8218 73.9738 -75.6743 494.718 -3.50763 92.504 2.18262 -1261.21 ENERGY: 430100 6424.8117 12133.1717 5073.1470 239.9071 -113578.4672 1260.2154 0.8248 0.0000 35264.4251 -53181.9643 308.9650 -88446.3894 -52996.3209 308.1704 -12340.2829 -227.8880 455640.5392 -11.8534 -9.1874 SMD 430200 -11.0711 -12.2465 4.98135 0 0 -271.34 PRESSURE: 430200 -11852.5 -65.538 397.053 -65.538 -11664.9 103.53 397.807 97.0249 -13207.7 GPRESSURE: 430200 520.911 3.17052 216.766 -89.7735 419.698 64.328 350.729 2.99577 -1248.89 PRESSAVG: 430200 609.716 -11.8695 88.7158 -11.8695 523.697 48.5764 89.8472 36.5421 -1145.43 GPRESSAVG: 430200 616 -7.33374 105.821 -15.598 523.218 53.8027 71.1874 33.4558 -1155.43 ENERGY: 430200 6354.8309 12305.7759 5124.3098 257.8910 -113484.1445 1012.6676 0.7880 0.0000 35181.2401 -53246.6412 308.2361 -88427.8813 -53060.6786 308.1672 -12241.6827 -102.7614 455388.3854 -4.0063 -5.4040 SMD 430300 -11.6329 -12.2484 5.29125 0 0 -292.941 PRESSURE: 430300 -11963.7 -148.334 428.629 -148.334 -11598.6 -134.369 443.295 -135.245 -13771.7 GPRESSURE: 430300 447.896 -66.6323 240.347 -146.272 606.828 -37.7479 295.612 -82.6463 -1498.18 PRESSAVG: 430300 677.539 -89.7778 64.5578 -89.7778 528.289 68.2822 73.2465 61.8067 -1229.18 GPRESSAVG: 430300 678.601 -93.3784 55.9712 -88.7153 533.709 68.1884 89.827 55.8706 -1220.29 ENERGY: 430300 6440.6339 12230.4728 5082.8836 232.3330 -113317.9438 1066.6441 0.6520 0.0000 35001.3177 -53263.0069 306.6598 -88264.3245 -53082.0448 308.3629 -12444.6892 -147.8190 455192.7453 -7.7855 -2.6616 SMD 430400 -11.3138 -12.4687 4.78947 0 0 -258.147 PRESSURE: 430400 -11304.7 -54.4349 20.7108 -54.4349 -11172.6 -354.388 27.2243 -359.192 -12977.8 GPRESSURE: 430400 895.983 -61.3681 -108.669 -23.3374 1008.03 -156.239 -10.1358 -134.684 -928.068 PRESSAVG: 430400 662.622 -165.843 19.8989 -165.843 593.982 10.7011 33.9862 10.4119 -1258.98 GPRESSAVG: 430400 650.201 -171.544 19.4809 -170.308 590.327 13.4205 11.8027 20.3495 -1260.65 ENERGY: 430400 6359.8810 12170.9086 5130.1072 243.5259 -113775.4489 1416.8531 0.7173 0.0000 35236.5511 -53216.9045 308.7207 -88453.4557 -53029.7773 308.7056 -11818.3579 325.3136 453547.3661 -0.7927 -6.7059 SMD 430500 -10.9503 -12.2905 4.616 0 0 -246.164 PRESSURE: 430500 -11305.1 -137.06 175.48 -137.06 -11948.5 36.8253 187.586 24.4859 -13732.2 GPRESSURE: 430500 647.682 -89.8043 209.532 -24.4933 400.227 -79.4394 227.592 -100.284 -1462.65 PRESSAVG: 430500 674.043 -71.2109 70.6353 -71.2109 508.802 -14.8791 77.1973 -25.4272 -1204.94 GPRESSAVG: 430500 664.889 -69.6837 67.9212 -46.0034 505.734 -13.9819 92.5586 -36.0749 -1202.34 ENERGY: 430500 6432.9598 12158.6616 5120.0275 263.1653 -113561.1590 1119.6285 1.5286 0.0000 35171.3765 -53293.8112 308.1497 -88465.1877 -53111.2599 309.0360 -12328.6217 -138.2471 454490.7016 -7.3657 -10.5732 SMD 430600 -11.3749 -12.2183 5.0717 0 0 -277.895 PRESSURE: 430600 -11258.7 237.493 31.9756 237.493 -11764.6 -126.345 37.0694 -137.941 -13329.7 GPRESSURE: 430600 457.231 147.579 163.319 178.879 217.185 -71.1457 25.4166 -83.5157 -1202.69 PRESSAVG: 430600 657.295 -45.9672 -38.5604 -45.9672 640.277 -75.7345 -28.8608 -87.9605 -1359.04 GPRESSAVG: 430600 669.748 -51.2065 -33.2277 -56.9283 632.055 -85.8087 -34.0574 -84.9552 -1362.39 ENERGY: 430600 6439.7452 12120.6496 5085.3960 245.1113 -113412.9818 1076.1912 1.5420 0.0000 35177.5477 -53266.7988 308.2038 -88444.3465 -53082.4908 308.4919 -12117.6744 -176.0909 455459.8621 -20.4903 -20.1939 SMD 430700 -11.8882 -12.1544 5.23363 0 0 -289.216 PRESSURE: 430700 -11414.6 218.682 155.893 218.682 -12010.7 217.444 165.641 203.872 -14025.7 GPRESSURE: 430700 563.672 13.8693 -28.2009 9.74563 110.583 129.475 -7.5247 141.695 -1849.34 PRESSAVG: 430700 618.536 51.6017 23.9276 51.6017 595.38 17.7473 29.8411 5.58398 -1271.56 GPRESSAVG: 430700 616.442 61.7671 13.2186 44.7906 607.724 18.0448 38.8323 12.7641 -1272.55 ENERGY: 430700 6322.6742 12122.7732 5126.0406 245.6925 -113300.4967 951.8399 2.0046 0.0000 35139.9992 -53389.4724 307.8748 -88529.4716 -53203.9601 307.1522 -12483.6370 -391.6933 456886.1158 -19.2157 -16.1294 SMD 430800 -11.7462 -12.1209 5.21052 0 0 -287.679 PRESSURE: 430800 -12037.9 137.79 -306.523 137.79 -11658.4 -191.017 -291.955 -209.386 -13645.8 GPRESSURE: 430800 587.596 -23.9679 -172.926 168.807 712.061 -304.691 -252.002 -278.39 -1295.41 PRESSAVG: 430800 721.886 26.5156 8.66075 26.5156 637.057 39.0576 22.6609 22.7472 -1282.62 GPRESSAVG: 430800 721.451 23.0224 10.3564 34.4493 638.427 42.3962 14.5607 28.5705 -1277.47 ENERGY: 430800 6443.1781 12321.3533 5045.2033 261.0656 -113621.3712 1224.7431 2.3077 0.0000 34974.8021 -53348.7179 306.4275 -88323.5200 -53166.3974 307.7920 -12447.3605 1.4164 455535.5500 25.4416 27.4703 SMD 430900 -11.542 -12.2189 4.95148 0 0 -269.751 PRESSURE: 430900 -11175.7 107.013 -93.7911 107.013 -11326.7 -437.139 -84.8234 -452.809 -13157.2 GPRESSURE: 430900 1201.27 55.2373 178.969 59.365 1114.74 -356.398 135.418 -223.304 -779.518 PRESSAVG: 430900 631.999 -35.3515 12.617 -35.3515 672.996 -60.7142 24.0333 -77.873 -1360.41 GPRESSAVG: 430900 637.051 -23.4927 23.9564 -52.4793 670.037 -65.2102 31.1722 -96.027 -1363.57 ENERGY: 430900 6387.4473 12189.1250 5068.1907 249.3725 -113912.1329 1630.2897 1.7157 0.0000 35046.6447 -53339.3473 307.0569 -88385.9920 -53156.3143 308.8953 -11886.5261 512.1659 454418.7756 -18.4723 -18.8271 SMD 431000 -11.4472 -12.1379 4.88594 0 0 -265.267 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 431000 -12386.2 -365.356 -20.7261 -365.356 -11646 -275.493 -13.1795 -285.558 -13420.8 GPRESSURE: 431000 -12.887 -219.555 48.9965 -266.714 633.483 -21.7621 111.85 -237.342 -1255.9 PRESSAVG: 431000 479.343 -87.7792 58.4384 -87.7792 703.115 -57.7545 64.63 -72.6527 -1225.94 GPRESSAVG: 431000 473.884 -95.778 55.5836 -77.6949 698.124 -53.7888 61.9871 -63.2179 -1221.97 TIMING: 431000 CPU: 10006.3, 0.0231538/step Wall: 10006.3, 0.0231538/step, 35.8176 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 431000 6376.1845 12157.2326 5096.2187 252.1457 -113807.8408 1350.1926 1.5341 0.0000 35178.6561 -53395.6765 308.2135 -88574.3326 -53206.7557 308.3794 -12484.3459 -211.7693 453771.0405 -14.4932 -16.6547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 431000 WRITING COORDINATES TO DCD FILE AT STEP 431000 WRITING COORDINATES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART VELOCITIES SMD 431100 -11.8667 -12.2624 5.4585 0 0 -305.117 PRESSURE: 431100 -11756.8 -24.0692 -78.0438 -24.0692 -12213.6 4.40972 -67.2084 -4.35816 -13329.5 GPRESSURE: 431100 631.903 -83.8627 101.758 27.5801 193.167 183.239 97.3194 -171.969 -1127.31 PRESSAVG: 431100 698.055 10.7756 88.0296 10.7756 597.04 -37.7771 95.6663 -48.3106 -1334.61 GPRESSAVG: 431100 694.731 13.9258 84.7302 10.5638 598.185 -30.2196 91.0557 -51.7905 -1336.17 ENERGY: 431100 6362.8614 12127.6758 5129.4874 245.2029 -113330.3074 1004.0495 1.6013 0.0000 35021.8465 -53437.5825 306.8396 -88459.4291 -53253.4242 308.0819 -12433.2782 -100.7474 454756.9086 -13.1731 -14.4192 SMD 431200 -12.0377 -11.8352 5.20204 0 0 -287.368 PRESSURE: 431200 -11668.2 123.652 -75.9295 123.652 -11629.5 243.223 -63.298 249.312 -13382.6 GPRESSURE: 431200 604.76 166.417 41.0931 90.8351 525.749 75.9193 -32.8632 285.918 -1241.72 PRESSAVG: 431200 685.292 126.119 9.91343 126.119 576.19 -45.6061 21.3509 -45.1369 -1179.5 GPRESSAVG: 431200 686.802 116.38 1.48923 124.242 572.288 -48.0657 21.4656 -39.5514 -1183.89 ENERGY: 431200 6336.9455 12253.0747 5061.9267 246.6476 -113674.5942 1172.6103 1.4637 0.0000 35214.9115 -53387.0142 308.5312 -88601.9257 -53199.6456 307.7033 -12226.7745 -37.0711 455568.9428 27.3281 25.0656 SMD 431300 -11.745 -12.0425 5.29021 0 0 -293.563 PRESSURE: 431300 -11614.5 51.256 48.2035 51.256 -11021.7 213 59.5111 214.894 -12894.1 GPRESSURE: 431300 425.376 59.9693 83.9761 -90.8788 1012.07 98.9504 27.115 112.165 -832.141 PRESSAVG: 431300 660.249 8.6159 -32.8925 8.6159 683.701 81.1875 -22.2388 85.9347 -1337.87 GPRESSAVG: 431300 660.528 5.48325 -25.9947 8.89292 683.253 73.2529 -14.5363 76.0116 -1338.57 ENERGY: 431300 6348.3246 12106.2694 5128.6680 226.2372 -113856.9833 1432.3260 1.6768 0.0000 35181.0164 -53432.4650 308.2342 -88613.4813 -53246.1092 308.5606 -11843.4471 201.7693 454311.3878 2.0254 1.7372 SMD 431400 -11.5869 -12.0076 5.17119 0 0 -285.364 PRESSURE: 431400 -11372.6 -486.608 281.723 -486.608 -10953.4 -273.39 290.735 -267.032 -13401.5 GPRESSURE: 431400 813.204 -181.49 146.066 -358.554 945.736 -275.911 198.195 -256.375 -1301.85 PRESSAVG: 431400 496.341 -22.9256 -4.50766 -22.9256 749.666 50.5263 4.36651 57.635 -1279.76 GPRESSAVG: 431400 495.084 -19.4502 3.09287 -13.1155 765.492 57.9885 -6.28672 63.1114 -1280.62 ENERGY: 431400 6387.5395 12136.7380 5076.9037 249.4792 -113765.9328 1418.6137 0.7636 0.0000 35002.6965 -53493.1987 306.6719 -88495.8952 -53303.5501 308.2739 -11909.1546 152.3634 454467.5160 -11.2494 -6.6817 SMD 431500 -11.3674 -12.107 5.03587 0 0 -276.031 PRESSURE: 431500 -12058.9 -87.3813 -175.147 -87.3813 -12087.7 227.286 -170.012 233.833 -14049.1 GPRESSURE: 431500 175.145 -128.488 51.2605 115.354 -47.2051 121.773 -77.0272 282.852 -1848.91 PRESSAVG: 431500 657.667 -24.2004 31.8494 -24.2004 562.013 70.0391 37.5449 78.2985 -1253.89 GPRESSAVG: 431500 667.517 -24.3126 20.6429 -20.1178 563.117 57.0285 46.7817 79.1702 -1251.44 ENERGY: 431500 6339.7599 12248.8715 5133.2148 240.8716 -113358.8489 779.1365 0.6950 0.0000 35107.4765 -53508.8232 307.5899 -88616.2997 -53324.2044 307.9190 -12731.9277 -573.6572 453944.7327 -11.4017 -6.9343 SMD 431600 -11.2348 -12.0263 4.94727 0 0 -269.945 PRESSURE: 431600 -11741.8 338.228 -123.049 338.228 -11797.5 -192.395 -120.07 -176.825 -13582.2 GPRESSURE: 431600 577.094 181.095 -37.2822 276.813 381.295 -136.999 -129.066 -231.599 -1129.67 PRESSAVG: 431600 572.347 21.1229 11.259 21.1229 750.6 -15.7207 14.7583 -6.56114 -1240.44 GPRESSAVG: 431600 568.378 16.9811 15.1401 7.44613 757.214 -7.07319 13.6533 -13.7177 -1237.16 ENERGY: 431600 6398.0115 12188.6270 5086.2522 261.9325 -113655.2750 1078.2355 0.6479 0.0000 35189.7402 -53451.8283 308.3106 -88641.5685 -53266.2046 308.5002 -12373.8357 -57.0934 453725.0751 27.5017 29.4773 SMD 431700 -11.2057 -11.5796 4.87485 0 0 -264.983 PRESSURE: 431700 -11618.5 7.62069 -31.484 7.62069 -11814.9 -152.179 -32.3934 -156.135 -13013.5 GPRESSURE: 431700 996.159 71.661 -68.475 -92.345 710.962 -144.484 15.614 -138.516 -583.257 PRESSAVG: 431700 617.718 64.539 -1.62747 64.539 670.75 43.362 -0.495588 47.7747 -1205.1 GPRESSAVG: 431700 617.079 74.3678 1.53232 65.0299 664.052 44.8832 -2.00331 50.0097 -1210.69 ENERGY: 431700 6300.9280 12382.3843 5086.7923 248.6486 -113511.8185 1015.3926 0.1858 0.0000 35029.8535 -53447.6332 306.9098 -88477.4867 -53266.4365 308.0590 -12148.9630 374.6210 453170.0454 27.7903 23.4807 SMD 431800 -11.1195 -11.5042 4.53211 0 0 -241.239 PRESSURE: 431800 -11706 107.095 -306.754 107.095 -11674.8 90.8619 -303.841 102.22 -13983 GPRESSURE: 431800 711.153 -116 -64.6249 6.56191 781.86 110.615 -113.14 -216.61 -1521.58 PRESSAVG: 431800 547.704 -10.1753 -8.22937 -10.1753 726.026 -86.0994 -8.65932 -81.2182 -1309.03 GPRESSAVG: 431800 547.716 -18.771 -10.3226 -2.7384 713.625 -82.8799 -1.59531 -70.9337 -1312.77 ENERGY: 431800 6319.3870 12351.9816 5130.7845 250.3374 -113384.4290 1065.8962 0.5755 0.0000 34875.3304 -53390.1364 305.5560 -88265.4668 -53205.8183 308.1923 -12454.6057 -9.5233 452729.2914 -11.7668 -17.1439 SMD 431900 -11.6109 -11.909 4.66388 0 0 -250.463 PRESSURE: 431900 -11103.1 44.8819 -94.3096 44.8819 -11397.7 118.156 -92.4491 128.64 -13490.3 GPRESSURE: 431900 1348.36 -14.9853 49.6714 -111.61 1175 -137.967 -86.879 21.8354 -948.351 PRESSAVG: 431900 680.35 -16.9126 7.93764 -16.9126 644.584 -5.54668 12.5932 5.50093 -1403.55 GPRESSAVG: 431900 676.779 -16.4981 16.5413 -26.9289 644.371 -10.9605 13.0679 1.0742 -1403.28 ENERGY: 431900 6389.1798 12195.4156 5075.2207 230.3181 -113701.9424 1325.4714 0.9824 0.0000 34968.6242 -53516.7301 306.3733 -88485.3543 -53331.5282 307.9167 -11997.0454 525.0009 451554.2699 -26.2056 -27.3784 SMD 432000 -11.6732 -12.5159 4.67874 0 0 -251.566 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 432000 -12237.3 200.576 -400.64 200.576 -12013.4 67.2562 -396.014 82.7986 -14238.9 GPRESSURE: 432000 -32.3991 33.2608 -199.283 148.637 176.586 -53.9299 -80.2438 2.74146 -2164.97 PRESSAVG: 432000 624.199 -62.0324 -37.8916 -62.0324 772.045 -32.418 -34.5134 -18.4375 -1305.04 GPRESSAVG: 432000 618.746 -64.058 -49.2003 -52.9375 778.067 -34.8011 -50.6738 -13.0961 -1309.52 TIMING: 432000 CPU: 10029.6, 0.0232684/step Wall: 10029.6, 0.0232684/step, 35.9885 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 432000 6390.7429 12234.0267 5032.5449 249.8389 -113434.4988 950.5292 0.7077 0.0000 35031.4582 -53544.6503 306.9238 -88576.1085 -53360.3959 308.0685 -12829.8613 -673.5943 454113.6085 30.4022 29.0963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 432000 WRITING COORDINATES TO DCD FILE AT STEP 432000 WRITING COORDINATES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART VELOCITIES SMD 432100 -11.4747 -12.7474 4.55708 0 0 -243.182 PRESSURE: 432100 -11668.7 50.561 -5.98013 50.561 -11515.4 218.975 -10.9174 227.54 -13555.7 GPRESSURE: 432100 584.015 82.3159 97.8479 200.201 640.627 -177.472 136.598 -25.6716 -1143.86 PRESSAVG: 432100 728.666 -0.288489 -8.11554 -0.288489 557.589 15.5655 -9.60952 26.8844 -1303.36 GPRESSAVG: 432100 730.941 -0.166433 0.735832 -0.984412 552.453 17.8307 -0.940659 13.8215 -1300.07 ENERGY: 432100 6487.5509 12158.5626 5124.3392 236.9319 -113708.9040 1155.1006 0.5061 0.0000 34924.7287 -53621.1840 305.9888 -88545.9127 -53441.6401 307.6246 -12246.5846 26.9284 452926.4698 -5.7012 -5.5585 SMD 432200 -11.7166 -13.0456 4.77495 0 0 -258.389 PRESSURE: 432200 -11544.9 165.296 -258.353 165.296 -12098.7 236.535 -265.405 235.955 -13681.9 GPRESSURE: 432200 783.798 -14.1955 -168.136 -156.219 498.3 35.8718 -48.1878 134.332 -1437.01 PRESSAVG: 432200 720.217 38.0587 -8.24068 38.0587 616.334 115.067 -11.3585 119.198 -1334.4 GPRESSAVG: 432200 726.936 35.8564 -12.9489 28.9633 616.45 119.502 -12.4579 127.431 -1322.52 ENERGY: 432200 6441.4252 12160.5262 5090.5640 237.8084 -114058.5414 1163.5383 1.0879 0.0000 35319.3484 -53644.2430 309.4462 -88963.5914 -53458.1962 308.4038 -12441.8119 -51.6365 452603.3318 0.7160 6.9556 LDB: ============= START OF LOAD BALANCING ============== 10078.7 LDB: ============== END OF LOAD BALANCING =============== 10078.7 SMD 432300 -11.5741 -12.784 4.4892 0 0 -238.605 PRESSURE: 432300 -10978.8 216.839 53.802 216.839 -11871.5 139.222 54.4452 148.746 -13215.4 GPRESSURE: 432300 849.308 52.6731 85.9803 183.501 728.106 120.009 31.4509 171.051 -1260.71 PRESSAVG: 432300 695.536 -20.3121 53.8176 -20.3121 576.574 -10.7217 48.9142 -7.31706 -1286.66 GPRESSAVG: 432300 689.485 -13.263 48.6192 -19.7041 580.249 -9.72575 48.9902 -8.04591 -1292.75 ENERGY: 432300 6398.0238 12135.0418 5060.7389 250.5266 -113729.8967 1195.4829 0.1322 0.0000 34978.6276 -53711.3228 306.4610 -88689.9504 -53523.1677 307.9575 -12021.8784 105.5682 453344.5146 -4.8489 -7.6730 LDB: ============= START OF LOAD BALANCING ============== 10081 LDB: TIME 10081 LOAD: AVG 1.54429 MAX 1.61041 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26291 LDB: TIME 10081 LOAD: AVG 1.54429 MAX 1.61041 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26291 LDB: ============== END OF LOAD BALANCING =============== 10081 SMD 432400 -11.0946 -12.8744 4.61962 0 0 -247.736 PRESSURE: 432400 -10976.7 -174.395 256.915 -174.395 -11908.1 104.447 250.842 107.174 -12568.4 GPRESSURE: 432400 1277.73 -184.062 198.952 -126.393 555.744 139.999 368.6 77.0144 -574.021 PRESSAVG: 432400 619.177 -58.7085 125.937 -58.7085 551.24 -53.5314 124.437 -45.253 -1230.22 GPRESSAVG: 432400 625.587 -45.4268 128.973 -45.2957 550.197 -63.1994 118.309 -45.8858 -1231.23 ENERGY: 432400 6243.8775 12197.2544 5100.8252 253.4734 -113791.8283 1243.1178 0.5122 0.0000 35043.9444 -53708.8234 307.0332 -88752.7678 -53524.9652 306.8387 -11817.7129 419.8161 453339.7730 -19.9336 -18.4830 SMD 432500 -11.2081 -12.2917 5.13255 0 0 -283.443 PRESSURE: 432500 -11075.9 170.188 633.982 170.188 -11796.1 33.5612 625.024 40.293 -13317.6 GPRESSURE: 432500 956.513 16.0526 524.426 83.3096 208.119 -36.8429 331.481 114.203 -1094.11 PRESSAVG: 432500 738.511 39.2146 2.92153 39.2146 544.18 135.873 -7.12465 142.535 -1217 GPRESSAVG: 432500 734.193 27.7825 1.92134 30.9816 540.663 137.131 -1.6521 152.85 -1215.05 ENERGY: 432500 6370.9903 12199.5563 5031.3924 236.5421 -113898.0761 1146.0996 0.9827 0.0000 35144.4572 -53768.0553 307.9139 -88912.5126 -53585.8599 307.8249 -12063.1877 23.5085 453607.4345 21.8971 19.9351 SMD 432600 -11.4702 -11.8801 4.97216 0 0 -272.369 PRESSURE: 432600 -11532 233.101 502.687 233.101 -11607.3 105.775 499.986 105.471 -13701.1 GPRESSURE: 432600 863.358 137.657 260.022 197.773 540.302 135.571 302.091 21.3887 -1297.45 PRESSAVG: 432600 638.836 33.0896 150.879 33.0896 546.126 8.81643 144.172 11.1861 -1243.66 GPRESSAVG: 432600 646.551 30.09 149.898 30.4466 543.907 8.61771 135.314 0.491633 -1241.45 ENERGY: 432600 6374.4585 12036.0490 5108.2174 248.0559 -113779.5108 1252.1266 0.5614 0.0000 35011.8899 -53748.1520 306.7524 -88760.0419 -53562.1034 306.9070 -12280.1516 35.4022 454004.5651 -19.5644 -16.9978 SMD 432700 -11.7375 -12.0936 4.83414 0 0 -262.849 PRESSURE: 432700 -11926.9 -21.2985 212.861 -21.2985 -12031.7 234.093 210.447 233.81 -13677.2 GPRESSURE: 432700 464.84 -95.7729 127.646 25.8626 476.788 232.017 147.69 76.7333 -1487.41 PRESSAVG: 432700 647.852 20.2087 58.0851 20.2087 647.875 140.791 54.57 140.221 -1172.98 GPRESSAVG: 432700 639.77 23.8011 56.8202 22.9273 656.728 147.001 69.0942 143.16 -1178.43 ENERGY: 432700 6325.7494 12123.5759 5098.5887 240.4764 -113678.6528 1218.3044 0.6213 0.0000 34985.5049 -53685.8318 306.5212 -88671.3367 -53495.6461 306.9803 -12545.2871 -181.9278 454934.5924 40.9172 39.3562 SMD 432800 -11.6581 -12.3125 4.80472 0 0 -260.874 PRESSURE: 432800 -11586.3 8.45119 177.982 8.45119 -11432.4 76.4054 174.751 87.1232 -13600.8 GPRESSURE: 432800 740.725 64.9242 68.0824 116.863 825.757 329.535 233.59 73.2919 -1167.42 PRESSAVG: 432800 532.674 64.2138 35.027 64.2138 609.637 -45.1699 27.3571 -40.5936 -1239.18 GPRESSAVG: 432800 532.993 58.2442 42.5181 57.9789 610.25 -37.3007 18.6553 -28.1095 -1239.93 ENERGY: 432800 6319.2127 12288.7468 5082.5732 232.3240 -113766.8099 1140.9818 0.5609 0.0000 34986.2394 -53716.1712 306.5277 -88702.4105 -53526.3174 307.3497 -12206.5120 133.0214 454336.8836 -32.2884 -32.2306 SMD 432900 -11.5599 -12.6979 4.62133 0 0 -248.202 PRESSURE: 432900 -11821.5 205.675 208.374 205.675 -11685 -98.8083 193.228 -91.3856 -14190.8 GPRESSURE: 432900 626.764 164.985 175.802 285.856 590.802 -138.562 100.089 -164.691 -1692.45 PRESSAVG: 432900 686.521 -49.3954 77.6367 -49.3954 715.559 36.6423 67.5845 45.8646 -1411.3 GPRESSAVG: 432900 683.354 -54.6121 67.2349 -34.8324 707.594 35.3819 76.4661 20.4273 -1400.05 ENERGY: 432900 6369.1449 12223.5312 5083.1798 245.1249 -113816.1902 1298.3652 1.5531 0.0000 34950.9951 -53644.2962 306.2189 -88595.2912 -53461.4643 307.0117 -12565.7446 -158.2958 453962.7713 -3.0748 -3.0340 SMD 433000 -11.8164 -12.8579 4.8802 0 0 -266.258 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 433000 -11945.7 35.8298 303.278 35.8298 -12155.4 -25.685 286.651 -25.5297 -13831.4 GPRESSURE: 433000 566.821 -67.5997 122.755 -83.0356 356.018 109.135 205.016 63.8245 -1673.47 PRESSAVG: 433000 644.051 45.8876 58.5633 45.8876 652.795 30.2622 44.0114 34.7402 -1346.32 GPRESSAVG: 433000 646.241 54.3979 58.1423 38.657 653.275 21.6205 43.1643 49.495 -1358.87 TIMING: 433000 CPU: 10052.9, 0.0232644/step Wall: 10052.9, 0.0232644/step, 35.9759 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 433000 6267.0231 12260.1316 5044.4427 236.9502 -113736.3697 1089.1197 1.5637 0.0000 35145.5353 -53691.6033 307.9233 -88837.1386 -53502.3523 307.6783 -12644.1407 -250.2103 454836.8285 -16.4909 -19.7850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 433000 WRITING COORDINATES TO DCD FILE AT STEP 433000 WRITING COORDINATES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART VELOCITIES SMD 433100 -11.7653 -13.1566 4.88063 0 0 -266.357 PRESSURE: 433100 -11606.3 -191.903 439.412 -191.903 -11175.5 -367.876 423.778 -377.618 -13528 GPRESSURE: 433100 532.187 4.25262 372.276 -146.21 912.244 -157.455 357.446 -223.545 -1583.77 PRESSAVG: 433100 861.553 24.2095 42.0629 24.2095 545.646 -78.7946 25.3425 -82.8521 -1353.89 GPRESSAVG: 433100 855.895 25.7557 59.1376 18.9915 544.401 -78.6245 17.7266 -87.938 -1350.12 ENERGY: 433100 6369.3173 12243.7688 5052.8770 253.2819 -113843.3199 1231.6797 1.2858 0.0000 34924.3204 -53766.7891 305.9852 -88691.1094 -53578.8581 307.2933 -12103.2756 -46.4475 454801.4767 17.7683 16.7261 SMD 433200 -11.8672 -12.7687 4.63188 0 0 -249.143 PRESSURE: 433200 -10983.3 550.118 -104.704 550.118 -11278.6 -34.0819 -119.668 -54.9948 -13282.3 GPRESSURE: 433200 875.388 372.979 -237.871 304.107 787.897 -70.3975 13.326 10.5871 -1277.67 PRESSAVG: 433200 699.832 -4.52539 -5.96666 -4.52539 506.962 -39.0935 -23.484 -57.8449 -1276.65 GPRESSAVG: 433200 704.364 -15.4348 -20.4813 7.21547 508.911 -40.0833 -15.497 -57.9973 -1277.22 ENERGY: 433200 6246.9426 12092.0392 5090.1960 247.0319 -113668.0205 1205.3894 1.9768 0.0000 35078.8871 -53705.5575 307.3394 -88784.4446 -53521.1428 307.5383 -11848.0671 128.5393 454042.5861 -23.2861 -21.3163 SMD 433300 -11.5707 -12.5473 5.00356 0 0 -275.037 PRESSURE: 433300 -11107.3 21.0636 75.1164 21.0636 -11162.6 -315.828 51.625 -328.037 -12723.5 GPRESSURE: 433300 935.632 -78.1377 112.578 132.218 1067.42 -550.319 190.431 -364.384 -426.055 PRESSAVG: 433300 657.497 -22.7078 110.333 -22.7078 535.941 -4.54953 91.0208 -19.8155 -1304.64 GPRESSAVG: 433300 665.426 -15.3474 106.836 -39.7872 538.956 5.45464 91.5679 -19.413 -1299.98 ENERGY: 433300 6267.7431 12279.0310 5109.4601 239.3072 -114139.4733 1468.7794 2.4077 0.0000 35043.3494 -53729.3955 307.0280 -88772.7449 -53544.1482 307.4031 -11664.4641 525.6647 453943.1704 -37.0678 -31.8646 SMD 433400 -11.4787 -12.4112 4.98433 0 0 -273.77 PRESSURE: 433400 -11630.9 97.7602 179.165 97.7602 -12213 -124.757 154.771 -131.145 -13617.2 GPRESSURE: 433400 599.982 76.732 20.4451 236.644 2.15341 -170.695 -122.611 -205.815 -1378.89 PRESSAVG: 433400 653.6 -106.369 63.34 -106.369 565.739 -92.6845 39.4283 -101.447 -1106.53 GPRESSAVG: 433400 648.021 -104.329 65.4257 -98.0986 569.349 -99.0889 35.3074 -99.919 -1105.33 ENERGY: 433400 6401.9742 12224.0642 5100.2591 235.2084 -113551.3313 1007.3369 2.2532 0.0000 34945.7801 -53634.4552 306.1732 -88580.2353 -53459.7124 307.5816 -12487.0327 -258.9191 455267.2033 37.6022 37.3483 SMD 433500 -11.6769 -12.1643 4.69043 0 0 -253.42 PRESSURE: 433500 -12501.9 -23.701 112.956 -23.701 -12340.3 -216.951 100.088 -222.817 -13921 GPRESSURE: 433500 247.061 -36.8924 116.092 -176.183 272.455 -45.4491 118.082 -238.622 -1514.92 PRESSAVG: 433500 641 -117.912 16.0962 -117.912 488.087 -39.141 -1.82346 -44.1107 -1148.52 GPRESSAVG: 433500 639.43 -110.692 21.73 -123.132 487.066 -34.8812 -0.237107 -42.0183 -1150.55 ENERGY: 433500 6397.8833 12311.6287 5079.3639 253.5351 -113761.6873 1027.6410 0.7696 0.0000 35082.1505 -53608.7153 307.3680 -88690.8657 -53419.9279 307.4380 -12921.0431 -331.8025 454658.4874 -6.4762 -8.0192 SMD 433600 -11.6212 -12.2089 4.96305 0 0 -272.43 PRESSURE: 433600 -11296.2 -6.06916 138.875 -6.06916 -11881.7 -156.509 123.055 -158.629 -13385.9 GPRESSURE: 433600 1071.48 13.6467 29.1666 -147.886 870.958 -13.8643 209.284 21.3145 -867.151 PRESSAVG: 433600 650.389 -115.237 94.485 -115.237 550.224 -107.424 80.3083 -111.293 -1209.34 GPRESSAVG: 433600 653.703 -132.722 82.906 -105.974 542.82 -108.512 79.9575 -109.649 -1207.46 ENERGY: 433600 6461.5544 12201.8910 5058.4390 238.7990 -113827.8793 1207.5461 1.7622 0.0000 35041.6197 -53616.2677 307.0129 -88657.8874 -53436.8158 307.7345 -12187.9491 358.4285 454849.4397 -2.9085 -3.6470 SMD 433700 -11.2229 -12.1456 4.88283 0 0 -266.927 PRESSURE: 433700 -11442 -252.305 15.371 -252.305 -12244.9 104.269 7.96678 100.046 -14155.1 GPRESSURE: 433700 640.713 -32.5889 -71.3299 6.43047 171.073 146.013 -157.49 -146.814 -1964.81 PRESSAVG: 433700 665.415 -185.153 -42.5802 -185.153 571.968 -162.556 -53.7233 -165.969 -1313.31 GPRESSAVG: 433700 658.876 -173.335 -33.89 -183.648 576.926 -164.196 -60.6632 -170.794 -1322.08 ENERGY: 433700 6367.3804 12157.8352 5133.8388 238.7031 -113801.4244 1181.6508 1.2322 0.0000 35082.4185 -53638.3653 307.3703 -88720.7838 -53449.9564 307.4222 -12613.9782 -384.3421 455084.0149 -25.3076 -28.7610 SMD 433800 -10.9188 -12.4996 4.58061 0 0 -245.998 PRESSURE: 433800 -10966.7 -369.727 42.704 -369.727 -12007.8 -209.682 27.9947 -217.362 -13268.1 GPRESSURE: 433800 1056.38 -138.421 -47.7209 -293.959 756.529 -209.675 46.3393 -368.865 -1360.7 PRESSAVG: 433800 757.671 -87.1499 51.2426 -87.1499 456.39 -80.7295 39.6497 -83.9277 -1196.31 GPRESSAVG: 433800 765.027 -82.556 54.3014 -87.6751 452.709 -75.7723 42.6864 -88.6959 -1200.05 ENERGY: 433800 6315.1418 12257.2733 5109.5460 257.2137 -113896.2738 1160.4746 1.3677 0.0000 35156.7893 -53638.4674 308.0219 -88795.2567 -53457.7781 307.1544 -12080.8818 150.7346 454643.2846 5.9156 5.8955 SMD 433900 -10.8532 -12.1782 4.60399 0 0 -247.692 PRESSURE: 433900 -11378.6 426.277 -6.1114 426.277 -12413.4 59.1023 -16.0052 50.6331 -13537.8 GPRESSURE: 433900 718.229 34.0932 142.327 167.915 265.889 -112.744 -111.051 22.7556 -1478.5 PRESSAVG: 433900 678.892 -144.602 -55.8142 -144.602 511.174 -119.863 -66.6455 -132.837 -1200.4 GPRESSAVG: 433900 676.2 -141.539 -65.4878 -151.416 515.932 -122.498 -60.736 -127.106 -1195.21 ENERGY: 433900 6438.2629 12180.3367 5056.4927 254.6081 -113924.5741 1275.4123 0.9678 0.0000 35038.0294 -53680.4643 306.9814 -88718.4937 -53492.2708 307.1615 -12443.2677 -164.7946 454077.4380 -3.4441 -1.0275 SMD 434000 -10.9383 -11.8933 4.98618 0 0 -274.316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 434000 -11563.9 23.0628 4.32446 23.0628 -11770.6 -72.0615 -0.4462 -71.096 -13396.4 GPRESSURE: 434000 861.454 -29.2387 266.651 -255.643 607.045 -99.7954 68.0038 -108.661 -1206.93 PRESSAVG: 434000 666.604 -59.9698 -75.7524 -59.9698 473.697 -41.4351 -79.05 -43.8841 -1115.13 GPRESSAVG: 434000 660.206 -60.876 -78.6712 -58.0593 472.623 -44.8926 -89.2719 -40.8147 -1111.03 TIMING: 434000 CPU: 10076.2, 0.0233747/step Wall: 10076.2, 0.0233747/step, 36.1399 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 434000 6335.9256 12253.6211 5070.4646 227.7572 -113699.1982 1099.0975 0.8871 0.0000 35065.8641 -53645.5812 307.2253 -88711.4452 -53462.3087 307.0797 -12243.6384 87.1900 454308.9920 8.3913 7.2673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 434000 WRITING COORDINATES TO DCD FILE AT STEP 434000 WRITING COORDINATES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART VELOCITIES SMD 434100 -11.2377 -12.0928 5.11593 0 0 -283.4 PRESSURE: 434100 -11184.2 -593.653 -188.724 -593.653 -10973.5 49.4981 -201.761 48.6642 -12441.5 GPRESSURE: 434100 1370.87 -362.227 8.27127 -468.58 1607.33 97.1527 -122.148 32.9608 -245.872 PRESSAVG: 434100 665.877 -117.617 -75.3869 -117.617 547.063 18.4634 -87.3394 19.7854 -1226.92 GPRESSAVG: 434100 681.174 -124.541 -71.7264 -112.93 543.089 27.0962 -79.0963 21.6894 -1235.11 ENERGY: 434100 6352.8731 12093.0079 5116.1989 253.9072 -114272.7132 1763.2328 1.0427 0.0000 35143.0297 -53549.4209 307.9014 -88692.4506 -53362.0065 308.0859 -11533.0829 910.7770 453218.8701 -4.6599 -3.6165 SMD 434200 -11.9131 -12.2264 4.82661 0 0 -263.368 PRESSURE: 434200 -11064 -320.183 127.018 -320.183 -12277.9 100.365 112.467 97.5722 -13244.8 GPRESSURE: 434200 1179.19 -442.005 129.857 -270.171 450.928 31.6186 23.9504 -31.0264 -1208.08 PRESSAVG: 434200 729.593 -167.521 -60.0729 -167.521 571.46 -31.2586 -73.4664 -33.402 -1245.41 GPRESSAVG: 434200 722.847 -174.647 -52.7426 -163.798 579.799 -40.1944 -77.2417 -42.1201 -1244.38 ENERGY: 434200 6313.2448 12324.1673 5045.5558 232.5141 -113985.9837 1490.0653 1.0296 0.0000 34877.9221 -53701.4847 305.5787 -88579.4068 -53512.8203 307.9153 -12195.5795 140.6796 453544.0882 18.5477 19.4216 SMD 434300 -11.9366 -12.3408 5.13179 0 0 -284.641 PRESSURE: 434300 -11671.3 -84.9072 -143.354 -84.9072 -12019.5 45.3276 -159.763 52.3143 -13503 GPRESSURE: 434300 365.147 -149.128 -9.92591 -162.384 416.317 -70.0402 48.2996 -53.9261 -1242.23 PRESSAVG: 434300 613.577 -184.787 35.863 -184.787 605.485 -51.1594 19.5117 -45.8798 -1219.43 GPRESSAVG: 434300 605.732 -174.296 34.855 -193.502 602.508 -51.0643 11.5537 -45.9267 -1212.02 ENERGY: 434300 6381.5095 12129.4382 5060.2631 249.1762 -113462.7853 1003.2773 0.9954 0.0000 34990.9654 -53647.1601 306.5691 -88638.1255 -53459.5246 307.5275 -12397.9307 -153.5877 455364.7525 -0.1239 -1.2611 SMD 434400 -11.5846 -12.4906 4.85453 0 0 -265.446 PRESSURE: 434400 -10964 -50.9759 -238.362 -50.9759 -11768.2 -237.143 -254.61 -224.103 -13594.9 GPRESSURE: 434400 953.431 -177.622 -94.4012 -104.766 333.004 -114.006 36.5844 -186.081 -1047.22 PRESSAVG: 434400 669.272 -100.88 93.4624 -100.88 547.756 -9.94166 77.9017 0.472832 -1214.67 GPRESSAVG: 434400 672.35 -106.856 84.0269 -99.2569 541.466 -6.82487 84.6664 5.95722 -1220.95 ENERGY: 434400 6388.6689 12126.3591 5061.7953 235.4439 -113838.3574 1246.1994 1.1042 0.0000 35110.6298 -53668.1569 307.6175 -88778.7866 -53481.0040 307.9049 -12109.0320 79.7372 453891.9859 0.7868 -2.3778 SMD 434500 -11.0664 -12.6243 4.40749 0 0 -234.456 PRESSURE: 434500 -11301.2 -306.369 -92.2131 -306.369 -12337 -300.795 -108.66 -302.115 -13391.8 GPRESSURE: 434500 674.209 -195.002 35.936 -290.444 2.17313 -142.561 61.912 -128.089 -1070.43 PRESSAVG: 434500 746.255 -120.167 24.0626 -120.167 433.684 -13.8728 6.54435 -7.30776 -1307.75 GPRESSAVG: 434500 745.005 -112.43 32.4442 -122.344 436.083 -14.5341 4.63313 -9.16762 -1302.06 ENERGY: 434500 6400.8706 12366.6511 5101.0455 249.7837 -114005.2327 1174.4986 1.3231 0.0000 35135.8252 -53575.2348 307.8382 -88711.0600 -53390.8211 307.8529 -12343.3197 -131.3495 453868.3122 -42.6037 -40.3245 SMD 434600 -11.2708 -12.4569 4.86894 0 0 -266.587 PRESSURE: 434600 -11502.7 95.9278 -174.87 95.9278 -10653.6 -124.83 -190.681 -125.071 -12852.2 GPRESSURE: 434600 841.218 51.4107 18.7902 -48.5489 1268.45 -97.8505 -145.358 -141.589 -1008.22 PRESSAVG: 434600 635.047 -83.3682 55.6986 -83.3682 452.087 10.2872 40.2378 8.28271 -1119.04 GPRESSAVG: 434600 641.549 -94.439 54.297 -80.5301 459.281 9.60803 37.3388 9.77002 -1124.12 ENERGY: 434600 6302.1592 12134.8296 5094.2868 254.4270 -113646.8661 1090.7861 1.0490 0.0000 35151.4280 -53617.9005 307.9749 -88769.3285 -53436.0105 308.2733 -11669.4912 367.1495 454225.3230 -10.6368 -7.7645 SMD 434700 -11.4332 -12.1323 5.31415 0 0 -297.589 PRESSURE: 434700 -11204.3 -256.03 66.6088 -256.03 -11544.8 238.351 58.873 243.207 -13531.3 GPRESSURE: 434700 963.473 -310.153 -44.837 -334.963 530.403 127.92 86.0123 138.219 -1475.96 PRESSAVG: 434700 674.885 -99.7617 56.1535 -99.7617 613.866 -61.0992 44.3717 -57.6722 -1221.86 GPRESSAVG: 434700 670.87 -89.9985 61.987 -95.4667 612.731 -56.0624 42.8373 -63.6312 -1219.29 ENERGY: 434700 6405.0610 12112.5844 5123.5318 244.8300 -113434.5292 1116.0076 0.5398 0.0000 34890.0457 -53541.9289 305.6849 -88431.9746 -53361.6184 307.6631 -12093.4624 5.9719 454415.2416 22.2953 21.4372 SMD 434800 -11.1591 -11.9449 5.22438 0 0 -291.422 PRESSURE: 434800 -11059.5 -12.4641 403.088 -12.4641 -11242.3 183.517 391.745 189.636 -13619.2 GPRESSURE: 434800 1392.88 163.467 155.832 -35.7765 1144.15 496.594 263.117 365.05 -1152.45 PRESSAVG: 434800 710.763 -148.052 99.9925 -148.052 626.18 13.7435 89.9538 13.2527 -1283.34 GPRESSAVG: 434800 716.71 -145.9 105.091 -147.6 625.455 7.7717 88.3337 12.279 -1276.75 ENERGY: 434800 6376.4152 12152.4856 5063.8595 251.9498 -113612.1802 1299.7752 1.2975 0.0000 34999.0072 -53467.3902 306.6395 -88466.3973 -53278.7062 308.1425 -11973.6846 461.5266 453863.7098 17.8694 21.8059 SMD 434900 -11.0365 -11.8872 5.24765 0 0 -293.107 PRESSURE: 434900 -11470.3 -628.923 414.366 -628.923 -11760.8 -438.5 417.932 -438.586 -13456.8 GPRESSURE: 434900 859.68 -330.227 235.339 -439.623 576.613 13.4153 356.161 -211.719 -1351.63 PRESSAVG: 434900 761.16 -148.697 75.1646 -148.697 485.066 -33.5196 70.4066 -25.9299 -1220.75 GPRESSAVG: 434900 749.727 -150.783 58.2809 -155.469 481.318 -36.2855 83.6562 -29.8176 -1219.47 ENERGY: 434900 6369.1784 12160.8444 5077.4563 253.5802 -113720.7052 1274.4192 1.2354 0.0000 35043.3226 -53540.6688 307.0278 -88583.9914 -53357.2433 307.8260 -12229.3010 28.2198 455160.6216 8.4933 3.8579 SMD 435000 -11.1891 -12.0804 5.02627 0 0 -277.796 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 435000 -11403.7 -484.482 219.226 -484.482 -11710.3 -130.419 226.295 -137.223 -13465.1 GPRESSURE: 435000 666.348 -334.522 270.067 -339.256 571.515 -159.422 182.288 -208.545 -1009.26 PRESSAVG: 435000 789.068 -114.925 190.432 -114.925 436.279 -41.369 195.176 -46.3912 -1149.48 GPRESSAVG: 435000 788.5 -117.881 187.376 -112.577 435.255 -41.2249 197.106 -46.7544 -1158.81 TIMING: 435000 CPU: 10099.7, 0.0235007/step Wall: 10099.7, 0.0235007/step, 36.3282 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 435000 6417.0674 12207.7867 5029.8485 254.5371 -113857.6911 1362.2666 1.8408 0.0000 35021.7682 -53562.5757 306.8390 -88584.3439 -53376.7694 308.3572 -12193.0046 76.1998 454778.3990 25.2885 21.6475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE AT STEP 435000 WRITING COORDINATES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART VELOCITIES SMD 435100 -11.2687 -12.1085 4.8859 0 0 -268.112 PRESSURE: 435100 -11178.8 -29.6213 135.764 -29.6213 -11604.7 11.2814 134.169 5.80615 -13187.7 GPRESSURE: 435100 1051.13 71.189 35.3522 -74.7272 757.885 -28.9892 70.0306 -42.4866 -921.398 PRESSAVG: 435100 811.844 -101.164 23.5829 -101.164 443.846 -19.362 25.5771 -24.1367 -1200.75 GPRESSAVG: 435100 810.04 -104.794 30.0823 -111.406 446.36 -28.5284 19.8702 -15.9183 -1193.66 ENERGY: 435100 6393.4958 12111.8875 5060.3377 246.3654 -114009.2972 1412.5175 0.9167 0.0000 35100.6969 -53683.0799 307.5305 -88783.7768 -53492.3894 308.0311 -11990.3963 295.8731 454492.5149 18.3135 20.9141 SMD 435200 -11.5477 -12.3619 4.74631 0 0 -258.483 PRESSURE: 435200 -11269 16.6835 322.066 16.6835 -12118.7 -146.657 319.487 -143.568 -13030.4 GPRESSURE: 435200 885.479 -137.235 129.804 -155.839 485.895 -201.952 153.451 -20.2835 -1009.73 PRESSAVG: 435200 750.647 -100.521 -20.4814 -100.521 430.019 47.8865 -21.8358 49.5868 -1216.16 GPRESSAVG: 435200 759.192 -97.0472 -11.8142 -88.1834 430.752 53.9238 -27.526 51.9933 -1212.84 ENERGY: 435200 6410.5161 12124.0436 5090.9943 257.0740 -113878.9423 1413.2324 0.5265 0.0000 34862.5019 -53720.0535 305.4436 -88582.5555 -53541.5350 306.9639 -12139.3545 120.5477 454848.6267 -11.8315 -7.6325 SMD 435300 -11.8276 -12.9751 4.68896 0 0 -254.568 PRESSURE: 435300 -11454 409.715 282.492 409.715 -11843.9 20.6329 281.439 21.6267 -14013 GPRESSURE: 435300 753.635 -3.47193 183.152 9.48907 523.284 -5.65809 211.302 -217.103 -1689.31 PRESSAVG: 435300 777.949 -118.375 133.951 -118.375 475.154 -19.5886 132.26 -16.1931 -1212.11 GPRESSAVG: 435300 778.15 -130.679 128.429 -124.809 474.678 -14.0623 137.899 -13.9923 -1216.12 ENERGY: 435300 6348.4468 12103.8314 5091.6111 248.2771 -113586.9871 1176.1189 0.0863 0.0000 34987.2143 -53631.4011 306.5362 -88618.6154 -53436.3573 306.9116 -12436.9544 -137.4643 455360.8024 13.6645 12.2375 SMD 435400 -11.7431 -13.2527 4.75799 0 0 -259.434 PRESSURE: 435400 -11523.7 102.503 364.056 102.503 -12317.9 52.9046 370.08 50.5482 -13550.8 GPRESSURE: 435400 545.624 -104.623 146.845 -153.975 -57.16 218.857 239.818 288.223 -1438.42 PRESSAVG: 435400 799.792 -27.2534 73.3951 -27.2534 421.07 56.7223 75.5047 55.5388 -1206.47 GPRESSAVG: 435400 804.934 -20.6029 80.072 -27.0447 418.003 61.7128 71.2173 53.0453 -1211.9 ENERGY: 435400 6314.6573 12152.5966 5046.0808 255.3307 -113683.8355 1097.4304 0.5531 0.0000 35219.0175 -53598.1691 308.5671 -88817.1866 -53406.5400 307.8298 -12464.1563 -316.6531 455697.2663 4.7969 3.6786 SMD 435500 -11.579 -12.5559 4.92796 0 0 -271.313 PRESSURE: 435500 -11105.6 48.691 158.666 48.691 -11438 -299.596 156.585 -303.131 -13081.2 GPRESSURE: 435500 799.456 -11.3256 28.3275 -59.8001 490.575 -37.2478 120.211 -22.4996 -1054.59 PRESSAVG: 435500 690.841 -60.5845 161.759 -60.5845 405.867 -60.6965 160.894 -64.1096 -1125.39 GPRESSAVG: 435500 682.418 -51.4616 156.764 -61.6671 402.316 -62.6276 164.499 -63.9521 -1126.15 ENERGY: 435500 6259.0549 12291.8866 5027.0867 238.0710 -113641.0557 1180.0132 1.0595 0.0000 35116.5097 -53527.3741 307.6690 -88643.8839 -53335.4428 307.4007 -11874.9329 78.4817 455043.8698 -9.5606 -13.8040 SMD 435600 -11.6207 -12.1219 4.91926 0 0 -270.777 PRESSURE: 435600 -11626.2 -70.3106 220.622 -70.3106 -11732.2 71.0854 220.156 67.8123 -13419.5 GPRESSURE: 435600 601.475 -52.4977 109.38 -66.6584 301.089 110.561 301.476 151.884 -1364.09 PRESSAVG: 435600 772.687 -2.88105 47.7964 -2.88105 473.479 -37.8669 44.6575 -42.8448 -1178.19 GPRESSAVG: 435600 783.861 -2.98078 45.7563 11.282 483.097 -47.3339 46.3925 -50.807 -1178.74 ENERGY: 435600 6335.3465 12206.5814 5085.3171 236.0144 -113567.4218 1111.1670 1.0432 0.0000 35097.5089 -53494.4432 307.5025 -88591.9521 -53310.9257 308.1208 -12259.3093 -153.8412 455289.3576 22.6577 29.4043 SMD 435700 -11.3483 -11.9699 4.8296 0 0 -264.618 PRESSURE: 435700 -12242.6 146.735 130.504 146.735 -12016.3 -513.793 129.73 -508.583 -13790.1 GPRESSURE: 435700 181.747 -12.0923 273.099 92.9078 -0.284166 -294.043 124.481 -384.462 -1470.72 PRESSAVG: 435700 697.532 -110.376 20.4099 -110.376 402.065 39.9502 20.4406 40.8773 -1027.27 GPRESSAVG: 435700 700.1 -119.119 25.761 -119.962 400.164 37.3419 17.455 43.9464 -1024.07 ENERGY: 435700 6348.2340 12177.7203 5008.2446 255.1038 -113475.9101 1011.8483 0.3215 0.0000 35248.4633 -53425.9743 308.8251 -88674.4376 -53233.4333 308.6285 -12683.0019 -429.7531 456162.2826 24.1087 25.3965 SMD 435800 -11.3594 -12.149 4.51997 0 0 -243.174 PRESSURE: 435800 -11770.2 68.4764 -18.3847 68.4764 -11647.9 -152.14 -16.366 -155.317 -12961.3 GPRESSURE: 435800 846.91 -31.2819 25.1193 55.6847 746.082 -26.6648 21.4004 -134.726 -896.081 PRESSAVG: 435800 658.085 -93.2525 55.1274 -93.2525 511.263 -14.8666 58.3095 -11.3317 -1204.62 GPRESSAVG: 435800 652.616 -91.9268 51.2935 -84.5792 507.872 -13.2875 54.9136 2.62326 -1195.4 ENERGY: 435800 6402.4438 12153.0843 5048.4321 259.5345 -113855.9476 1317.5073 0.8120 0.0000 35299.5863 -53374.5473 309.2730 -88674.1336 -53195.8374 308.8012 -12126.4571 232.3038 454894.6978 -11.7558 -11.6379 SMD 435900 -11.7969 -12.4172 4.61482 0 0 -249.834 PRESSURE: 435900 -11697.4 1.30979 -86.1487 1.30979 -12014.1 12.3374 -81.3937 9.95655 -13260.3 GPRESSURE: 435900 436.948 -38.226 -114.47 132.056 407.113 -73.7211 131.23 -376.12 -1166.71 PRESSAVG: 435900 702.182 -115.086 72.7102 -115.086 581.794 -21.8062 75.529 -24.7656 -1258.66 GPRESSAVG: 435900 699.148 -102.722 72.6926 -126.989 579.24 -19.974 79.0193 -39.6462 -1264.44 ENERGY: 435900 6476.9162 12168.0939 5122.7512 236.5447 -113505.3361 1083.5803 1.2772 0.0000 35092.7175 -53323.4550 307.4606 -88416.1726 -53144.2962 308.4570 -12323.9114 -107.5482 455715.1182 8.4400 4.6496 SMD 436000 -11.8398 -12.2119 4.86309 0 0 -267.153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 436000 -11788.3 -296.678 331.82 -296.678 -11783.3 123.832 346.308 116.107 -13437 GPRESSURE: 436000 420.634 -197.895 215.201 -183.129 512.787 184.086 175.194 100.204 -1485.17 PRESSAVG: 436000 624.699 -87.0032 227.505 -87.0032 502.105 -74.7733 238.718 -81.1292 -1122.44 GPRESSAVG: 436000 625.316 -100.996 224.733 -83.1703 503.99 -67.7695 238.16 -84.2013 -1120.96 TIMING: 436000 CPU: 10123.2, 0.0234313/step Wall: 10123.2, 0.0234313/step, 36.2143 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 436000 6553.7980 12106.4828 5063.7709 236.9940 -113329.1746 932.9434 1.4047 0.0000 35082.0395 -53351.7412 307.3670 -88433.7807 -53172.8321 308.3960 -12336.1661 -183.9148 456249.6407 1.4532 2.7810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 436000 WRITING COORDINATES TO DCD FILE AT STEP 436000 WRITING COORDINATES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART VELOCITIES SMD 436100 -11.6433 -11.863 4.90885 0 0 -270.402 PRESSURE: 436100 -11767.3 -39.3054 280.157 -39.3054 -11719.8 188.272 287.363 185.618 -13256.6 GPRESSURE: 436100 488.423 -104.14 67.5281 140.162 679.934 172.468 61.9421 74.3807 -1205.53 PRESSAVG: 436100 666.173 -164.485 86.8153 -164.485 450.775 53.6409 96.1738 50.8396 -1111.62 GPRESSAVG: 436100 664.522 -149.53 84.7519 -173.902 450.874 62.2844 100.707 65.992 -1116.97 ENERGY: 436100 6437.5089 12167.7824 5081.7452 269.1369 -113709.2636 1169.7207 1.0838 0.0000 35164.0038 -53418.2819 308.0851 -88582.2857 -53226.4528 309.2143 -12247.8960 -12.3925 454432.4598 1.7768 -0.5260 SMD 436200 -11.6292 -12.4385 4.87394 0 0 -268.046 PRESSURE: 436200 -11558.2 -398.343 42.749 -398.343 -11752.7 53.5379 53.5401 58.4212 -13286.4 GPRESSURE: 436200 849.901 -107.206 -84.8698 -44.2605 351.789 199.865 -162.03 110.992 -1133.97 PRESSAVG: 436200 625.839 -63.2417 120.44 -63.2417 442.419 79.5027 130.236 81.9356 -1029.32 GPRESSAVG: 436200 617.249 -72.2944 126.685 -53.8211 443.709 56.1145 123.12 77.3769 -1024.75 ENERGY: 436200 6442.4744 12136.2173 5012.9879 243.2398 -113528.0912 1103.1939 0.7259 0.0000 35182.1122 -53407.1399 308.2438 -88589.2521 -53224.9145 308.7568 -12199.0761 22.5726 455358.9434 12.9784 12.0680 LDB: ============= START OF LOAD BALANCING ============== 10172.3 LDB: ============== END OF LOAD BALANCING =============== 10172.3 SMD 436300 -11.5617 -12.7325 4.8607 0 0 -267.195 PRESSURE: 436300 -11671.1 -570.941 307.973 -570.941 -12138 -260.748 316.362 -261.964 -13473 GPRESSURE: 436300 500.269 -317.883 90.6925 -320.412 57.7545 78.8832 -5.72768 -3.99812 -1532.95 PRESSAVG: 436300 610.949 -91.7031 127.482 -91.7031 352.703 29.317 136.107 32.8282 -1030.15 GPRESSAVG: 436300 619.808 -99.8697 126.601 -87.4546 354.984 38.0424 136.612 38.4636 -1039.62 ENERGY: 436300 6393.8209 12226.5594 5086.6951 255.0704 -113434.2882 941.1492 0.3289 0.0000 35183.3255 -53347.3388 308.2544 -88530.6643 -53170.2100 308.7178 -12427.3815 -324.9756 455877.1994 -22.1649 -21.6077 LDB: ============= START OF LOAD BALANCING ============== 10174.6 LDB: TIME 10174.6 LOAD: AVG 1.53697 MAX 1.58484 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25665 LDB: TIME 10174.6 LOAD: AVG 1.53697 MAX 1.58484 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25665 LDB: ============== END OF LOAD BALANCING =============== 10174.6 SMD 436400 -12.2082 -11.9696 5.33231 0 0 -300.032 PRESSURE: 436400 -11775 -379.53 434.529 -379.53 -12325.6 -312.113 445.52 -311.748 -13593.3 GPRESSURE: 436400 266.256 -277.215 -50.0517 -105.189 286.387 65.2895 132.193 -164.157 -1446.59 PRESSAVG: 436400 632.359 -62.2148 193.447 -62.2148 436.232 -43.3293 200.251 -44.4968 -1088.15 GPRESSAVG: 436400 634.329 -66.4 201.553 -63.1752 435.992 -40.8722 209.66 -54.1066 -1088.61 ENERGY: 436400 6396.3909 12222.6220 5048.3791 245.8862 -113671.3272 1155.8310 0.5667 0.0000 35361.7053 -53239.9461 309.8173 -88601.6514 -53053.8465 309.2936 -12564.6314 -297.9825 456194.2724 -6.5181 -6.0972 SMD 436500 -12.1114 -11.66 5.13442 0 0 -286.352 PRESSURE: 436500 -11324.5 -91.1621 233.313 -91.1621 -11359.7 -305.325 254.68 -300.559 -13246.4 GPRESSURE: 436500 712.753 -301.912 70.0183 16.0715 910.82 -124.873 102.777 -149.714 -990.747 PRESSAVG: 436500 626.369 -153.985 151.079 -153.985 526.034 8.0006 168.702 11.9302 -1139.12 GPRESSAVG: 436500 623.96 -159.099 144.763 -155.44 524.766 5.17807 160.729 10.9078 -1136.46 ENERGY: 436500 6372.8032 12140.4713 5064.6012 264.6056 -113748.3305 1538.8360 1.2149 0.0000 35177.1339 -53188.6646 308.2002 -88365.7985 -53000.2487 308.8948 -11976.8615 210.9421 455612.7617 4.4272 4.0903 SMD 436600 -11.593 -11.565 4.97002 0 0 -274.999 PRESSURE: 436600 -11205.8 -206.083 -89.6857 -206.083 -12066.8 156.073 -76.956 173.446 -12918.1 GPRESSURE: 436600 973.293 -227.833 -51.1629 -207.723 560.817 298.665 -94.1937 163.721 -725.252 PRESSAVG: 436600 564.651 -18.5088 79.2801 -18.5088 649.441 26.6737 96.7415 36.7714 -1159.57 GPRESSAVG: 436600 565.863 4.80388 83.643 -27.377 651.581 26.663 95.3188 37.5669 -1157.06 ENERGY: 436600 6497.4758 12370.1383 5068.8133 269.2397 -113748.2610 1323.0127 1.0077 0.0000 35046.6181 -53171.9555 307.0567 -88218.5735 -52987.1561 308.8517 -12063.5659 269.6195 455636.8817 18.1733 20.1265 SMD 436700 -11.267 -12.1656 5.14456 0 0 -287.196 PRESSURE: 436700 -11387.9 184.211 527.335 184.211 -11877.9 105.443 530.199 118.446 -13318.9 GPRESSURE: 436700 690.602 -70.1042 455.68 21.4723 478.077 26.9981 314.846 70.9082 -1099.6 PRESSAVG: 436700 590.635 -94.825 116.653 -94.825 509.781 -71.1064 124.782 -55.808 -1165.95 GPRESSAVG: 436700 592.583 -100.699 112.477 -85.3021 499.815 -75.6705 119.767 -49.981 -1166.68 ENERGY: 436700 6476.8714 12139.6018 5108.3486 249.3587 -113833.5712 1294.1887 0.5673 0.0000 35333.2048 -53231.4300 309.5676 -88564.6348 -53050.7716 309.6903 -12194.8995 23.0257 456300.3485 -21.8457 -24.7591 SMD 436800 -11.568 -12.8941 5.33699 0 0 -300.635 PRESSURE: 436800 -11621.4 -31.8277 400.21 -31.8277 -11607.4 92.1634 407.961 103.832 -12632.2 GPRESSURE: 436800 628.052 116.638 224.999 34.82 721.495 -6.61302 333.573 -87.5059 -660.9 PRESSAVG: 436800 493.165 -68.4892 153.591 -68.4892 636.897 11.0551 156.587 27.3792 -1116.55 GPRESSAVG: 436800 489.448 -72.7556 154.688 -75.6678 651.152 17.9937 152.676 31.697 -1118.61 ENERGY: 436800 6387.4436 12148.2424 5056.1565 259.6685 -113407.9780 1007.5872 0.3462 0.0000 35203.1860 -53345.3476 308.4284 -88548.5336 -53152.5941 308.7826 -11953.6640 229.5492 456524.8282 4.5054 7.3307 SMD 436900 -12.3251 -12.5526 4.85679 0 0 -267.341 PRESSURE: 436900 -11915.7 -472.762 -32.9856 -472.762 -11562.5 373.872 -26.4986 383.694 -13213.5 GPRESSURE: 436900 343.016 -234.452 -68.1567 -248.951 686.902 212.939 -115.493 131.402 -987.539 PRESSAVG: 436900 483.456 -134.961 172.476 -134.961 574.769 -1.34998 181.186 10.5113 -1068.73 GPRESSAVG: 436900 489.926 -129.684 166.724 -127.623 565.421 -2.7908 182.428 2.34931 -1065.28 ENERGY: 436900 6386.4362 12243.3607 5077.7051 250.2701 -113719.5448 1305.1978 0.5044 0.0000 35099.0210 -53357.0495 307.5158 -88456.0705 -53166.6109 308.3014 -12230.5785 14.1264 456960.1128 -3.5017 -3.3095 SMD 437000 -12.1174 -12.2405 4.6 0 0 -249.568 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 437000 -12145.3 -36.5404 -48.2261 -36.5404 -11942.3 333.163 -44.5833 347.8 -13477.3 GPRESSURE: 437000 255.597 68.8469 -181.569 -169.66 398.265 72.9835 -33.406 332.756 -1433.41 PRESSAVG: 437000 374.529 -104.42 142.755 -104.42 628.294 5.01471 149.906 13.9186 -979.085 GPRESSAVG: 437000 373.119 -105.475 145.694 -106.554 630.213 9.3228 155.271 8.80023 -980.861 TIMING: 437000 CPU: 10146.5, 0.0233325/step Wall: 10146.5, 0.0233325/step, 36.0553 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 437000 6387.1427 12158.5591 5094.3168 258.6612 -113356.0160 1028.2785 0.9148 0.0000 35125.5317 -53302.6113 307.7481 -88428.1430 -53118.1663 307.8994 -12521.6453 -259.8505 457191.9109 7.9128 7.4902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 437000 WRITING COORDINATES TO DCD FILE AT STEP 437000 WRITING COORDINATES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART VELOCITIES SMD 437100 -11.7716 -12.5664 4.63107 0 0 -251.797 PRESSURE: 437100 -12374.2 -140.781 455.504 -140.781 -11812.3 134.708 455.97 148.066 -13205.2 GPRESSURE: 437100 76.1924 -149.543 72.071 -96.0487 184.34 75.543 303.423 113.048 -1349.55 PRESSAVG: 437100 451.498 -116.41 81.3515 -116.41 600.238 17.7717 83.227 35.33 -975.794 GPRESSAVG: 437100 448.142 -123.805 81.2158 -122.611 604.718 2.57606 79.151 57.3299 -982.553 ENERGY: 437100 6329.5391 12272.9947 5108.1706 251.8134 -113444.8604 1020.8001 0.8858 0.0000 35132.4183 -53328.2384 307.8084 -88460.6567 -53132.8016 307.5943 -12463.9266 -363.0048 456430.7003 25.3141 23.4360 SMD 437200 -11.67 -12.484 4.88649 0 0 -269.612 PRESSURE: 437200 -11593 -151.814 -57.9148 -151.814 -11405.3 36.499 -59.17 53.5072 -13183.1 GPRESSURE: 437200 758.454 155.239 -79.491 -84.0926 728.158 160.012 -90.6761 62.8824 -1005.8 PRESSAVG: 437200 444.262 -170.3 125.323 -170.3 623.515 71.384 123.574 86.599 -1046.74 GPRESSAVG: 437200 442.417 -184.439 124.669 -160.127 619.497 81.7571 128.278 70.332 -1040.8 ENERGY: 437200 6381.5861 12191.6861 5106.3413 241.8949 -113664.6106 1300.8786 0.6265 0.0000 35200.1131 -53241.4840 308.4015 -88441.5971 -53056.5729 308.6322 -12060.4676 160.2723 455871.6787 7.0138 7.0376 SMD 437300 -11.9513 -12.0381 4.71786 0 0 -257.966 PRESSURE: 437300 -11943.9 14.3198 418.97 14.3198 -12055.7 -57.0615 420.917 -33.1625 -13670.7 GPRESSURE: 437300 314.986 -131.617 404.922 -16.2213 144.699 85.7622 294.102 134.312 -1436.3 PRESSAVG: 437300 536.376 -85.76 116.715 -85.76 587.572 43.3912 116.965 62.0032 -1157.28 GPRESSAVG: 437300 545.795 -69.011 123.723 -87.8878 586.319 38.5809 117.033 64.5727 -1159.38 ENERGY: 437300 6429.5919 12108.6227 5150.4878 249.8802 -113038.4368 804.9982 1.1253 0.0000 35083.4414 -53210.2894 307.3793 -88293.7307 -53024.4417 308.0447 -12556.7943 -325.5372 457845.1339 -11.1096 -9.0901 SMD 437400 -12.0528 -12.0664 4.91562 0 0 -271.775 PRESSURE: 437400 -11870.4 -239.921 -23.729 -239.921 -11587.2 53.9051 -20.3612 66.4196 -13223.1 GPRESSURE: 437400 508.124 -302.014 8.7086 -335.52 1065.56 -117.657 203.965 -42.9715 -893.702 PRESSAVG: 437400 572.129 -54.8462 124.48 -54.8462 513.339 -17.7597 130.048 1.9512 -1081.62 GPRESSAVG: 437400 563.005 -63.4858 119.526 -61.9295 514.094 -12.2937 122.415 5.22537 -1076.91 ENERGY: 437400 6411.1673 12176.2489 5129.3575 264.4657 -113670.0508 1259.4858 1.0638 0.0000 35175.9096 -53252.3523 308.1894 -88428.2619 -53069.3158 308.2967 -12226.9151 226.6622 455331.0675 1.2818 0.0643 SMD 437500 -12.0036 -12.2445 4.75662 0 0 -260.798 PRESSURE: 437500 -11934.1 168.85 91.349 168.85 -12563.1 332.606 91.9165 350.55 -13676.8 GPRESSURE: 437500 502.786 117.067 -10.3212 57.9122 285.305 40.0483 -107.665 141.597 -1453.29 PRESSAVG: 437500 612.631 -8.801 4.00579 -8.801 526.31 2.09678 3.71604 17.1241 -1093.41 GPRESSAVG: 437500 612.956 -13.0755 -1.41638 -2.68147 524.346 5.4542 10.3165 7.39578 -1099.16 ENERGY: 437500 6458.5282 12257.7052 5071.0525 240.1299 -113625.7810 1176.6683 1.0356 0.0000 35153.0386 -53267.6227 307.9891 -88420.6613 -53076.8934 308.4066 -12724.6352 -221.7346 455606.8504 15.1765 12.7144 SMD 437600 -12.1882 -12.5969 4.4828 0 0 -241.842 PRESSURE: 437600 -11547.5 56.751 -108.598 56.751 -12061.2 -97.6308 -104.779 -72.9327 -13129.4 GPRESSURE: 437600 507.462 108.564 -195.69 -140.779 250.92 -155.922 -51.261 -19.8783 -1205.75 PRESSAVG: 437600 600.553 -14.8633 71.7721 -14.8633 438.48 13.8489 73.9628 37.772 -986.288 GPRESSAVG: 437600 595.418 -4.38493 77.5624 -17.5396 442.248 6.38906 69.4725 40.7721 -984.168 ENERGY: 437600 6399.5265 12198.4531 5015.3865 237.8766 -113360.6054 983.5894 1.4308 0.0000 35254.4570 -53269.8856 308.8776 -88524.3426 -53088.6425 308.9304 -12245.9995 -149.1231 455666.7054 17.5816 17.8328 SMD 437700 -11.8417 -12.4032 4.58546 0 0 -249.045 PRESSURE: 437700 -11154 177.491 277.053 177.491 -11304.3 18.7435 269.153 30.3321 -12796.7 GPRESSURE: 437700 984.086 10.7869 315.697 -78.0821 832.133 103.558 169.775 203.76 -987.421 PRESSAVG: 437700 696.85 -35.3441 53.3266 -35.3441 333.47 49.7783 51.134 66.8968 -1034.44 GPRESSAVG: 437700 701.356 -36.3713 53.4153 -28.8722 329.117 58.3884 52.8322 60.5873 -1038.71 ENERGY: 437700 6339.2798 12203.4769 5018.0939 252.0189 -113506.4297 1079.5490 1.8104 0.0000 35399.5576 -53212.6431 310.1489 -88612.2007 -53020.9138 308.9509 -11751.6775 276.2658 454369.7710 -1.3748 -2.7461 SMD 437800 -11.5498 -12.6904 4.28798 0 0 -228.446 PRESSURE: 437800 -11249.5 -72.0146 114.323 -72.0146 -11588.7 -230.663 113.882 -208.658 -12770.1 GPRESSURE: 437800 849.672 -84.5684 205.607 -46.693 612.4 -65.4655 355.555 -70.0896 -748.186 PRESSAVG: 437800 595.312 14.959 116.133 14.959 479.294 44.7765 110.781 62.1264 -1091.99 GPRESSAVG: 437800 601.378 20.4764 110.1 12.6451 479.089 48.8963 117.53 62.4744 -1083.55 ENERGY: 437800 6367.4297 12282.0144 5079.6267 245.9218 -113385.2875 1171.5341 2.3697 0.0000 35117.4635 -53118.9277 307.6774 -88236.3911 -52930.6054 309.5181 -11869.4510 237.9621 455028.1729 -5.7951 -1.0278 SMD 437900 -11.4857 -13.0964 4.42561 0 0 -238.078 PRESSURE: 437900 -11868.9 -43.5442 319.234 -43.5442 -11813.5 148.927 316.089 162.188 -12813.7 GPRESSURE: 437900 510.255 110.279 353.132 -25.5595 382.253 -56.0644 171.533 142.288 -934.479 PRESSAVG: 437900 470.703 -46.7177 101.273 -46.7177 513.749 71.562 102.686 88.1486 -1022.07 GPRESSAVG: 437900 474.311 -50.5201 96.2336 -53.0445 515.739 74.1505 99.3732 83.4902 -1021.33 ENERGY: 437900 6409.9755 12277.6368 5083.9219 231.9267 -113427.3832 1082.8395 1.0696 0.0000 35184.3817 -53155.6314 308.2637 -88340.0131 -52971.6357 308.6469 -12165.3711 -13.9905 455464.7901 -12.5385 -10.4274 SMD 438000 -11.516 -12.8797 4.77318 0 0 -262.296 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 438000 -11502.1 -297.14 17.8909 -297.14 -11343.9 -26.5805 21.525 -26.9851 -13177.5 GPRESSURE: 438000 786.934 -27.959 3.04225 -37.5795 945.626 181.273 -72.8201 53.7624 -1069.49 PRESSAVG: 438000 493.425 33.4713 48.6313 33.4713 567.516 -16.9576 48.1043 -10.2909 -1051.21 GPRESSAVG: 438000 493.456 35.4858 60.0564 39.7838 579.375 -12.5539 45.3391 -12.1051 -1060.41 TIMING: 438000 CPU: 10169.8, 0.0232771/step Wall: 10169.8, 0.0232771/step, 35.9632 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 438000 6345.9720 12188.4207 5058.7281 251.0373 -113345.3723 1152.0831 0.8070 0.0000 35227.7651 -53120.5591 308.6438 -88348.3242 -52935.6360 309.0438 -12007.8579 221.0223 455828.5837 3.2436 4.1391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 438000 WRITING COORDINATES TO DCD FILE AT STEP 438000 WRITING COORDINATES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART VELOCITIES SMD 438100 -11.6528 -12.9722 4.87999 0 0 -269.786 PRESSURE: 438100 -11629.9 -56.5108 259.582 -56.5108 -11557.3 380.047 262.366 384.596 -13299.1 GPRESSURE: 438100 822.179 -65.5107 432.504 -229.896 691.203 461.967 229.628 366.697 -912.852 PRESSAVG: 438100 574.358 -49.8282 81.2748 -49.8282 475.405 4.60815 85.134 5.96611 -1109.48 GPRESSAVG: 438100 561.377 -53.0815 79.8486 -63.8357 461.007 -8.7577 87.9715 21.4625 -1093.49 ENERGY: 438100 6420.3794 12326.0736 5012.2406 247.5009 -113836.1360 1379.0696 0.8196 0.0000 35383.0365 -53067.0159 310.0042 -88450.0524 -52886.4831 309.2047 -12162.1134 200.1769 454535.7249 -19.9049 -23.7037 SMD 438200 -12.0549 -12.8026 4.83169 0 0 -266.5 PRESSURE: 438200 -12217.7 -177.979 -13.8884 -177.979 -11211.7 247.203 -14.5795 252.23 -12974.2 GPRESSURE: 438200 469.559 34.981 274.524 21.4472 930.742 166.973 31.0648 213.069 -723.064 PRESSAVG: 438200 550.663 69.2843 172.468 69.2843 446.129 75.8247 175.289 79.3619 -1048.47 GPRESSAVG: 438200 565.154 72.4375 164.752 79.8988 439.705 74.668 170.123 72.7228 -1059.2 ENERGY: 438200 6388.7052 12354.4899 5048.6609 269.9654 -113462.0469 1209.5840 1.1878 0.0000 35142.3463 -53047.1075 307.8954 -88189.4538 -52861.1348 309.4266 -12134.5602 225.7456 455790.6501 -17.2243 -18.1138 SMD 438300 -12.1217 -12.7744 4.93486 0 0 -273.737 PRESSURE: 438300 -11272.7 -170.065 298.723 -170.065 -11821.1 -301.665 293.368 -300.772 -12960.2 GPRESSURE: 438300 883.296 -159.915 244.827 -150.895 586.464 -91.948 239.847 -112.076 -916.045 PRESSAVG: 438300 471.352 -116.997 167.093 -116.997 614.668 98.2569 166.71 103.656 -1100.33 GPRESSAVG: 438300 457.155 -121.369 183.199 -118.369 623.437 97.9524 161.245 104.748 -1095.81 ENERGY: 438300 6451.1088 12256.8524 5089.9624 274.4970 -113349.9338 1168.7491 1.1706 0.0000 35165.4540 -52942.1395 308.0978 -88107.5935 -52756.4562 308.9743 -12018.0104 184.5714 455961.1705 -4.7691 -5.0741 SMD 438400 -11.9017 -13.3108 4.55365 0 0 -247.321 PRESSURE: 438400 -11917.3 -277.611 -167.636 -277.611 -11806.3 27.2938 -166.865 31.4223 -13969.9 GPRESSURE: 438400 251.061 -218.152 -81.8831 -124.067 239.612 234.437 -67.101 50.0796 -1592.22 PRESSAVG: 438400 609.445 -51.1539 79.5012 -51.1539 444.165 119.563 76.8799 123.947 -1005.09 GPRESSAVG: 438400 607.773 -59.3702 67.4244 -49.1907 456.077 108.579 82.2995 129.733 -1008.88 ENERGY: 438400 6398.9203 12309.9070 5068.2453 243.2977 -113549.3802 1306.1841 0.7686 0.0000 35292.8125 -52929.2446 309.2137 -88222.0571 -52744.3807 310.5519 -12564.5137 -367.1835 455602.0449 16.1724 18.3236 SMD 438500 -12.207 -13.4346 4.55922 0 0 -247.778 PRESSURE: 438500 -11999.8 -259.623 205.474 -259.623 -11789.4 78.0292 209.674 81.4439 -13122.2 GPRESSURE: 438500 690.02 -109.313 204.884 -195.249 678.28 115.392 22.6418 -33.595 -778.841 PRESSAVG: 438500 695.033 -20.0432 117.718 -20.0432 514.2 108.031 117.553 110.67 -1186.65 GPRESSAVG: 438500 708.618 -11.0888 120.218 -21.3343 506.518 114.147 117.562 104.034 -1187.23 ENERGY: 438500 6288.6191 12304.1599 5083.5927 250.0130 -113878.0049 1336.5540 0.1152 0.0000 35542.9645 -53071.9865 311.4053 -88614.9510 -52881.4307 310.3184 -12303.8183 196.4861 455555.0712 7.5282 9.3022 SMD 438600 -12.468 -13.2305 4.53734 0 0 -246.327 PRESSURE: 438600 -11749.2 -341.51 269.659 -341.51 -12010.6 -7.11269 274.116 -9.66529 -12924.4 GPRESSURE: 438600 805.537 -123.355 235.732 -353.787 290.842 -0.932984 48.5056 28.6956 -1070.49 PRESSAVG: 438600 573.303 11.3042 34.9452 11.3042 483.684 15.4763 40.2353 14.6655 -1025.99 GPRESSAVG: 438600 564.357 17.9819 25.4283 13.0748 482.1 19.7326 32.5148 18.8694 -1030.99 ENERGY: 438600 6307.9590 12298.4336 5090.8810 257.6612 -113488.4742 1288.2904 0.2099 0.0000 35057.9503 -53187.0889 307.1560 -88245.0391 -53000.2064 309.8186 -12228.0738 8.6291 456236.4979 10.3334 5.1558 SMD 438700 -12.1064 -12.9945 4.58758 0 0 -249.887 PRESSURE: 438700 -11934.9 269.508 505.545 269.508 -12061.5 193.806 505.732 196.567 -12993.3 GPRESSURE: 438700 532.756 147.753 324.008 196.618 362.968 23.8541 383.249 36.8413 -964.137 PRESSAVG: 438700 651.34 19.4243 133.367 19.4243 482.093 -5.82819 136.64 -3.90364 -1148.24 GPRESSAVG: 438700 652.951 9.4927 150.456 20.5071 479.631 1.18176 143.292 -5.67848 -1149.65 ENERGY: 438700 6345.6455 12333.7783 4995.0805 260.2229 -113609.4905 1336.6084 0.3398 0.0000 35149.5044 -53188.3106 307.9581 -88337.8150 -53007.4548 308.3597 -12329.9174 -22.8042 455516.8961 -4.9349 -5.6880 SMD 438800 -11.7588 -12.6991 4.36397 0 0 -234.42 PRESSURE: 438800 -11847.8 385.786 264.924 385.786 -11668.7 230.465 260.711 236.972 -12690.9 GPRESSURE: 438800 690.329 95.9956 62.8134 226.712 618.609 10.9044 205.127 -106.12 -690.38 PRESSAVG: 438800 691.249 60.82 145.606 60.82 359.357 -7.27685 145.341 -4.46525 -1077.77 GPRESSAVG: 438800 695.035 56.3904 138.052 55.2994 359.584 -15.9112 160.56 -8.3025 -1074.94 ENERGY: 438800 6407.3841 12276.5202 5017.4773 252.2690 -113709.7555 1480.8883 0.2980 0.0000 35040.8391 -53234.0796 307.0060 -88274.9187 -53060.2488 309.3620 -12069.1325 206.1862 455273.6491 -9.0532 -6.7723 SMD 438900 -11.7115 -12.7198 4.21459 0 0 -224.111 PRESSURE: 438900 -11797.7 210.528 88.7829 210.528 -11532.4 -162.98 82.7281 -146.787 -12866.7 GPRESSURE: 438900 638.265 -59.9451 -60.6874 36.3505 462.211 -100.375 8.76898 -150.128 -846.904 PRESSAVG: 438900 550.874 53.2594 77.2132 53.2594 513.787 144.861 72.969 156.45 -1005.08 GPRESSAVG: 438900 543.631 62.7985 79.1221 55.1096 507.479 142.81 60.4323 166.233 -1008.55 ENERGY: 438900 6337.5467 12288.6183 5090.3350 256.1309 -113649.2034 1286.6839 0.6976 0.0000 35209.6812 -53179.5099 308.4853 -88389.1911 -52989.1396 308.6621 -12065.6000 84.5238 455579.1465 19.8595 14.1856 SMD 439000 -11.5644 -12.6196 4.3576 0 0 -234.117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 439000 -11682.3 96.8382 305.67 96.8382 -11299 -67.7532 299.602 -47.3272 -13101.2 GPRESSURE: 439000 410.841 -57.2507 241.326 19.7278 819.225 -6.9844 101.448 49.0577 -862.338 PRESSAVG: 439000 553.698 -82.7763 52.6246 -82.7763 440.076 82.2211 43.9675 97.3395 -1083.15 GPRESSAVG: 439000 557.317 -81.5503 48.2057 -83.6653 448.81 89.402 53.587 81.7477 -1077.33 TIMING: 439000 CPU: 10193.1, 0.023296/step Wall: 10193.1, 0.023296/step, 35.9858 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 439000 6367.7021 12192.0775 5088.5223 262.6466 -113809.4217 1391.1596 1.2971 0.0000 35236.5494 -53269.4672 308.7207 -88506.0166 -53085.6811 309.4662 -12027.4868 122.5763 454495.9880 -29.7913 -23.7341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 439000 WRITING COORDINATES TO DCD FILE AT STEP 439000 WRITING COORDINATES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART VELOCITIES SMD 439100 -11.535 -12.5878 4.48869 0 0 -243.294 PRESSURE: 439100 -12112.8 197.597 450.907 197.597 -11814.1 -202.073 446.618 -189.863 -13493.3 GPRESSURE: 439100 -12.7308 -244.147 377.062 -68.1994 9.41633 -105.452 213.239 51.1869 -1473.35 PRESSAVG: 439100 603.704 -15.0318 146.137 -15.0318 567.836 -1.25451 141.577 14.3451 -1110.88 GPRESSAVG: 439100 605.196 -18.4093 151.468 -17.6331 566.451 5.17471 139.239 26.2065 -1102.56 ENERGY: 439100 6362.6928 12120.6691 5083.1689 256.1562 -113328.1518 1142.6318 0.8979 0.0000 35129.3158 -53232.6193 307.7812 -88361.9351 -53049.0617 309.3384 -12473.4179 -492.2229 455030.2862 20.2209 23.0289 SMD 439200 -11.7627 -12.7045 4.53688 0 0 -246.712 PRESSURE: 439200 -11438.5 -172.381 166.541 -172.381 -11498.6 248.108 157.07 261.589 -12985.2 GPRESSURE: 439200 998.86 -210.576 -54.5594 -107.987 806.46 -97.0711 -11.123 89.7953 -870.402 PRESSAVG: 439200 545.827 -179.607 28.6566 -179.607 589.569 49.28 22.2697 63.3941 -1141.08 GPRESSAVG: 439200 552.894 -174.135 30.0145 -165.854 596.075 35.6886 15.2186 55.538 -1150.28 ENERGY: 439200 6457.7445 12273.0794 5107.3455 264.1323 -113832.8686 1346.9032 1.8643 0.0000 35162.3924 -53219.4069 308.0710 -88381.7994 -53037.4138 308.9919 -11974.0822 311.6394 454063.4319 -1.8951 -0.4374 SMD 439300 -12.1067 -12.8035 4.33688 0 0 -232.885 PRESSURE: 439300 -12571.7 -286.96 306.005 -286.96 -11928.4 -157.868 299.448 -136.033 -13807.5 GPRESSURE: 439300 -77.3587 -208.676 7.55 -221.016 313.829 -125.135 -4.98032 -153.066 -1675.24 PRESSAVG: 439300 516.981 -85.2882 -9.56367 -85.2882 497.936 32.1368 -18.1728 49.1872 -1114.33 GPRESSAVG: 439300 510.418 -88.2001 -16.6466 -96.1205 495.527 41.4775 -12.872 48.8527 -1106.86 ENERGY: 439300 6516.0954 12292.7473 5047.6852 249.5216 -113042.5194 811.1343 1.5540 0.0000 34947.4210 -53176.3605 306.1876 -88123.7816 -53000.6141 309.4041 -12769.1844 -479.5912 454818.2384 -33.1392 -33.6390 SMD 439400 -11.4824 -12.4521 5.06366 0 0 -283.451 PRESSURE: 439400 -12311 -452.42 129.176 -452.42 -12340.4 -87.7821 130.24 -71.7522 -13014.6 GPRESSURE: 439400 343.199 -253.167 97.7385 -280.506 -49.0417 -111.145 162.071 -31.118 -836.257 PRESSAVG: 439400 483.498 -150.894 20.843 -150.894 446.873 -10.992 19.3273 11.1206 -991.794 GPRESSAVG: 439400 480.047 -151.645 18.1607 -137.793 444.437 -16.7825 21.7399 18.2533 -991.833 ENERGY: 439400 6435.9141 12301.6237 5032.1254 270.1178 -113703.0947 1173.7031 1.1721 0.0000 35378.5731 -53109.8653 309.9651 -88488.4384 -52919.5681 309.1541 -12555.3383 -180.6996 454728.6520 -20.4742 -22.4495 SMD 439500 -11.24 -12.1185 4.55271 0 0 -248.02 PRESSURE: 439500 -12186.8 -443.927 -31.234 -443.927 -11724.4 0.809309 -36.3091 15.5831 -13040.4 GPRESSURE: 439500 394.279 -330.278 -78.4543 -95.102 744.248 153.444 -75.6459 22.4039 -1073.31 PRESSAVG: 439500 429.205 -50.7421 -30.7381 -50.7421 544.834 7.48862 -33.174 25.1534 -981.39 GPRESSAVG: 439500 438.677 -45.0971 -22.3297 -66.1248 543.813 9.54544 -35.5426 27.4798 -998.035 ENERGY: 439500 6396.5740 12205.3680 5067.6965 242.7010 -113614.2444 1340.1063 1.7970 0.0000 35228.5156 -53131.4859 308.6503 -88360.0015 -52946.3241 309.7392 -12317.2265 21.7395 455455.9115 -2.4504 -5.1815 SMD 439600 -11.3762 -12.6467 4.63055 0 0 -253.497 PRESSURE: 439600 -12485.9 -356.271 -79.1674 -356.271 -11820.9 87.7775 -88.7611 101.004 -12754.7 GPRESSURE: 439600 131.849 -182.467 -197.085 -110.526 587.079 48.5222 -63.8852 -6.72986 -640.92 PRESSAVG: 439600 562.758 -97.3619 77.6045 -97.3619 490.055 -68.1149 68.5576 -57.468 -1047.85 GPRESSAVG: 439600 560.059 -100.913 85.5393 -81.6594 492.115 -63.477 62.0205 -62.1164 -1039.69 ENERGY: 439600 6559.1826 12245.5397 5052.5451 249.0561 -113695.3203 1330.0547 1.5797 0.0000 35136.0123 -53121.3501 307.8399 -88257.3624 -52945.3886 309.1197 -12353.8320 26.0030 455436.8218 1.6560 4.1614 SMD 439700 -11.3067 -12.2492 4.36762 0 0 -235.299 PRESSURE: 439700 -11930.2 -498.307 -187.048 -498.307 -11410.1 -312.947 -198.748 -299.819 -12857.1 GPRESSURE: 439700 572.45 -316.043 -173.106 -497.097 972.89 -305.539 -75.8866 -98.0549 -572.978 PRESSAVG: 439700 475.322 -167.705 57.6484 -167.705 606.198 -29.3423 46.5133 -15.8418 -1139.35 GPRESSAVG: 439700 473.091 -169.688 50.037 -180.296 603.932 -39.3289 67.5641 -15.5132 -1138.87 ENERGY: 439700 6454.7718 12328.3604 5064.5836 259.2725 -113891.9376 1349.4051 1.8318 0.0000 35286.3049 -53147.4074 309.1567 -88433.7123 -52956.4307 309.6268 -12065.7962 324.1207 454330.7834 -19.2781 -20.6170 SMD 439800 -10.9692 -11.761 4.76038 0 0 -262.657 PRESSURE: 439800 -12233.5 -234.987 -107.601 -234.987 -12192.4 212.77 -115.352 223.834 -13686.1 GPRESSURE: 439800 88.3017 -124.105 48.676 -242.06 347.948 200.335 -95.4198 10.1991 -1390.55 PRESSAVG: 439800 471.235 -176.145 19.2572 -176.145 606.804 -74.0058 8.24078 -60.1549 -1068.79 GPRESSAVG: 439800 469.488 -176.205 22.5557 -177.989 610.876 -73.0225 -8.83864 -59.8947 -1070.8 ENERGY: 439800 6442.5848 12335.5669 5079.3010 257.2695 -113875.9324 1434.3819 1.4989 0.0000 35286.9042 -53038.4251 309.1619 -88325.3294 -52851.2314 310.0774 -12704.0292 -318.0997 454660.0580 3.0840 3.1893 SMD 439900 -11.3633 -12.3522 4.4763 0 0 -242.989 PRESSURE: 439900 -11733.8 -51.6622 -75.3778 -51.6622 -12207.5 321.828 -70.8809 330.761 -13595.4 GPRESSURE: 439900 576.529 -1.35738 -43.3209 222.275 253.054 240.463 115.356 252.797 -1712 PRESSAVG: 439900 578.694 -99.7416 -37.5994 -99.7416 494.865 -82.4879 -43.1447 -70.1406 -1070.13 GPRESSAVG: 439900 582.514 -92.716 -47.8667 -96.6276 488.561 -74.723 -34.3146 -79.0892 -1070.35 ENERGY: 439900 6495.3185 12268.3068 5164.6402 269.6412 -113657.8497 1051.5700 1.3245 0.0000 35388.0222 -53019.0264 310.0478 -88407.0486 -52831.7697 310.0133 -12512.2110 -294.1383 455033.2371 1.1436 0.2406 SMDTITLE: TS CURRENT_POSITION FORCE SMD 440000 -12.0096 -13.1027 4.26572 0 0 -228.428 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 440000 -11739 -513.172 61.4975 -513.172 -11698.5 -152.286 71.4154 -149.776 -13339.1 GPRESSURE: 440000 518.232 -302.43 178.406 -503.032 421.678 -410.819 216.301 -244.417 -1616.83 PRESSAVG: 440000 576.592 -155.335 9.07577 -155.335 507.472 81.1295 19.0724 86.4903 -1168.84 GPRESSAVG: 440000 578.311 -161.232 13.0564 -153.795 502.587 71.8662 13.2816 100.631 -1176.17 TIMING: 440000 CPU: 10216.5, 0.02339/step Wall: 10216.5, 0.02339/step, 36.1245 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440000 6477.9434 12324.3446 5061.2671 249.3536 -113591.9705 1230.7469 0.8496 0.0000 35193.0614 -53054.4038 308.3397 -88247.4653 -52869.7095 310.2100 -12258.8599 -225.6386 454887.8485 -28.2605 -31.7561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES SMD 440100 -12.1096 -13.3173 4.18624 0 0 -222.975 PRESSURE: 440100 -12098.9 -470.408 -127.824 -470.408 -11408 43.4721 -129.808 51.1941 -12837.4 GPRESSURE: 440100 464.405 -251.143 -49.429 -273.028 687.351 -223.534 126.752 -36.9108 -711.387 PRESSAVG: 440100 449.461 -226.21 16.18 -226.21 594.682 -11.749 21.3927 -5.269 -1036.02 GPRESSAVG: 440100 444.77 -233.329 16.3262 -225.52 599.838 -9.19629 20.2381 -10.4677 -1026.3 ENERGY: 440100 6391.6755 12349.6981 5094.9317 261.1435 -113707.9409 1146.4451 0.4967 0.0000 35382.7907 -53080.7596 310.0020 -88463.5503 -52892.5210 310.5302 -12114.7764 146.7896 453986.3424 2.7069 6.1042 SMD 440200 -12.2999 -13.1492 4.53496 0 0 -247.273 PRESSURE: 440200 -12015.6 36.1109 104.457 36.1109 -11325.7 85.2642 110.241 98.6079 -13640.3 GPRESSURE: 440200 640.777 77.6572 220.366 173.564 533.009 146.477 -121.388 -31.4574 -1259.57 PRESSAVG: 440200 424.002 -188.158 -55.6893 -188.158 640.393 17.4644 -54.2926 28.0489 -1094.55 GPRESSAVG: 440200 422.835 -192.447 -59.9816 -191.932 645.731 4.30661 -65.2473 37.6959 -1090.77 ENERGY: 440200 6440.5624 12247.8063 5062.6484 257.4758 -113596.0321 1185.0995 1.3541 0.0000 35324.1907 -53076.8949 309.4886 -88401.0856 -52888.4796 310.2403 -12327.1541 -28.5961 453339.4988 -10.0510 -7.4017 LDB: ============= START OF LOAD BALANCING ============== 10265.6 LDB: ============== END OF LOAD BALANCING =============== 10265.6 SMD 440300 -12.7077 -12.9211 4.41288 0 0 -238.861 PRESSURE: 440300 -11854.8 80.2043 -130.111 80.2043 -11695.5 129.906 -127.415 144.866 -13409.9 GPRESSURE: 440300 734.944 -219.408 -264.255 -158.307 529.82 93.8521 -73.5746 186.754 -1174.42 PRESSAVG: 440300 622.567 -137.848 -48.6672 -137.848 672.61 3.47484 -43.2413 19.3164 -1223.06 GPRESSAVG: 440300 616.318 -142.267 -43.8887 -130.386 671.659 14.2758 -45.9376 17.6001 -1221.13 ENERGY: 440300 6368.0079 12323.5590 5029.8132 243.3149 -113548.9798 1256.8995 0.5963 0.0000 35277.8381 -53048.9508 309.0825 -88326.7889 -52864.9982 309.4892 -12320.0403 30.1149 454287.3444 24.0400 22.2821 LDB: ============= START OF LOAD BALANCING ============== 10268 LDB: TIME 10268 LOAD: AVG 1.53795 MAX 1.59929 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25601 LDB: TIME 10268 LOAD: AVG 1.53795 MAX 1.59929 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25601 LDB: ============== END OF LOAD BALANCING =============== 10268 SMD 440400 -12.437 -12.6877 4.74895 0 0 -262.28 PRESSURE: 440400 -12579.8 -25.2061 -129.432 -25.2061 -12048 -32.9152 -134.814 -24.1489 -13309.3 GPRESSURE: 440400 128.613 -56.743 -141.633 -173.101 248.802 -39.9386 -203.743 84.9699 -1316.54 PRESSAVG: 440400 465.15 -128.667 -71.9029 -128.667 661.123 -10.3534 -74.6564 -0.104581 -1168.35 GPRESSAVG: 440400 471.051 -122.091 -75.3501 -136.335 657.801 -15.4903 -62.5226 1.83212 -1166.89 ENERGY: 440400 6451.9633 12266.8218 5018.8639 259.1786 -113384.7092 1060.6546 0.3336 0.0000 35287.8176 -53039.0757 309.1699 -88326.8934 -52850.4391 309.8957 -12645.7022 -313.0426 455063.9620 -14.0247 -12.6779 SMD 440500 -11.9153 -12.722 5.14023 0 0 -289.535 PRESSURE: 440500 -12005.9 -222.451 84.0269 -222.451 -12295.4 42.1429 84.6495 49.7143 -14290.3 GPRESSURE: 440500 244.735 -76.5224 -41.3375 -224.548 66.1728 -115.403 82.1651 11.4068 -2006.59 PRESSAVG: 440500 551.973 -153.655 127.617 -153.655 551.107 23.048 124.695 33.7197 -1136.77 GPRESSAVG: 440500 550.708 -145.212 131.061 -151.295 550.77 22.8319 127.837 31.4893 -1139.43 ENERGY: 440500 6496.3314 12307.9118 5066.2558 229.4120 -113365.9638 930.9096 0.3257 0.0000 35318.6254 -53016.1920 309.4398 -88334.8174 -52833.2557 309.7038 -12863.8544 -565.2283 454837.4166 -11.2284 -12.6495 SMD 440600 -11.6953 -12.6003 4.79046 0 0 -265.303 PRESSURE: 440600 -11636 -175.03 408.115 -175.03 -11695.1 269.493 415.75 290.467 -13199.4 GPRESSURE: 440600 1020.48 173.252 326.353 95.6661 700.153 250.768 452.041 206.603 -947.446 PRESSAVG: 440600 571.776 -146.32 149.955 -146.32 598.627 -29.1579 155.812 -14.5913 -1170.12 GPRESSAVG: 440600 572.075 -148.596 148.549 -145.821 597.628 -12.1393 149.263 -27.061 -1180.26 ENERGY: 440600 6340.9567 12323.5270 5077.7377 247.3967 -113550.4791 1196.3178 0.8910 0.0000 35273.8673 -53089.7849 309.0477 -88363.6522 -52900.3322 309.8320 -12176.8294 257.7279 454612.5452 0.0933 -3.5187 SMD 440700 -11.9731 -12.5044 5.01585 0 0 -281.032 PRESSURE: 440700 -11578 -240.346 11.3616 -240.346 -11535.2 64.713 17.9431 73.9951 -13308.6 GPRESSURE: 440700 687.345 -68.2529 207.226 14.8454 918.193 -33.5302 -9.48871 247.881 -1079.09 PRESSAVG: 440700 538.018 -45.803 71.7877 -45.803 601.447 92.1488 78.6431 109.901 -1187.74 GPRESSAVG: 440700 537.892 -36.8933 79.5734 -42.5784 599.667 82.8189 83.3038 105.967 -1176.88 ENERGY: 440700 6395.6928 12224.1399 5060.7135 223.6012 -113613.4403 1203.2759 0.4949 0.0000 35454.4009 -53051.1212 310.6294 -88505.5221 -52862.0474 309.8380 -12140.5957 175.4834 454631.2211 -16.0934 -13.1058 SMD 440800 -12.0882 -12.5663 4.64338 0 0 -255.223 PRESSURE: 440800 -11583.7 -520.568 -12.3577 -520.568 -11442.5 388.245 -8.03451 400.403 -13313.4 GPRESSURE: 440800 806.112 -280.665 61.2686 -200.616 561.221 427.076 -72.8069 99.5503 -1250.04 PRESSAVG: 440800 484.893 -111.791 119.257 -111.791 586.57 102.369 123.067 111.282 -1127.54 GPRESSAVG: 440800 485.135 -123.197 114.692 -119.613 598.559 99.2341 116.394 122.222 -1130.05 ENERGY: 440800 6372.2697 12322.2685 5093.3544 259.1606 -113611.1627 1212.5172 0.9564 0.0000 35328.8133 -53021.8228 309.5291 -88350.6361 -52831.2581 309.4538 -12113.1675 39.0995 453940.5050 -18.6929 -15.4507 SMD 440900 -12.1486 -12.8692 4.71608 0 0 -260.344 PRESSURE: 440900 -12401.3 -386.24 -103.367 -386.24 -11818.2 517.012 -102.293 521.288 -13694.3 GPRESSURE: 440900 259.041 -196.264 55.392 -49.7926 345.471 177.704 187.033 494.634 -1694.54 PRESSAVG: 440900 606.531 -114.526 -1.06537 -114.526 592.398 118.303 1.82814 129.686 -1140.28 GPRESSAVG: 440900 619.139 -106.321 -4.31435 -120.398 577.589 118.923 7.40698 132.553 -1148.89 ENERGY: 440900 6398.3058 12302.5780 5098.7311 250.2091 -113123.9630 884.6637 0.9498 0.0000 35074.4165 -53114.1091 307.3002 -88188.5256 -52926.5573 310.0690 -12637.9063 -363.3421 455743.3477 19.5498 15.9468 SMD 441000 -12.1774 -12.6395 4.594 0 0 -251.931 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 441000 -11522.8 -433.057 46.136 -433.057 -11739 -78.521 43.5491 -70.6112 -13210.7 GPRESSURE: 441000 735.905 -193.966 195.229 -150.06 909.004 -161.028 174.996 -313.076 -1109.49 PRESSAVG: 441000 505.291 -144.156 -29.921 -144.156 706.676 51.0857 -32.5819 59.0825 -1144.49 GPRESSAVG: 441000 493.699 -137.182 -28.6391 -136.538 707.561 53.3124 -36.8198 49.9072 -1139.37 TIMING: 441000 CPU: 10240, 0.0234995/step Wall: 10240, 0.0234995/step, 36.2872 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 441000 6451.0329 12422.7841 5110.4643 255.2107 -113644.5898 1284.1743 0.5473 0.0000 35001.8273 -53118.5488 306.6642 -88120.3761 -52933.9200 308.6479 -12157.5388 178.4721 454953.2923 22.4933 20.6299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 441000 WRITING COORDINATES TO DCD FILE AT STEP 441000 WRITING COORDINATES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART VELOCITIES SMD 441100 -11.9006 -12.8773 4.43717 0 0 -241.104 PRESSURE: 441100 -11686.9 -398.984 -157.262 -398.984 -11232.3 41.7792 -153.109 44.1546 -12628.8 GPRESSURE: 441100 672.135 91.0092 48.5255 -243.523 1085.62 -143.759 164.632 -257.014 -660.489 PRESSAVG: 441100 539.759 -163.07 10.5075 -163.07 628.886 91.1752 10.4032 93.0147 -1126.3 GPRESSAVG: 441100 534.762 -171.643 10.0884 -160.508 630.666 89.6117 6.60145 97.9749 -1123.1 ENERGY: 441100 6493.1813 12218.0346 5032.2034 237.0579 -113734.9634 1448.3296 1.4420 0.0000 35148.7482 -53155.9663 307.9515 -88304.7145 -52969.0212 309.1294 -11849.3131 365.7546 455163.5543 14.1151 14.1082 SMD 441200 -11.9778 -12.6116 4.8042 0 0 -266.675 PRESSURE: 441200 -11622.3 -525.52 -15.0809 -525.52 -11512.1 290.841 -7.18635 293.027 -13195.3 GPRESSURE: 441200 557.478 -309.816 88.7961 -230.168 792.077 201.263 157.225 266.142 -1361.76 PRESSAVG: 441200 512.451 -90.1461 47.656 -90.1461 547.054 204.921 52.4483 208.612 -1067.47 GPRESSAVG: 441200 510.273 -92.9431 46.8323 -92.3469 546.28 209.929 63.1032 206.03 -1067.47 ENERGY: 441200 6520.1223 12223.8580 5052.7012 251.7300 -113953.9709 1469.5231 1.2861 0.0000 35291.9788 -53142.7714 309.2064 -88434.7502 -52963.3121 309.7191 -12109.9111 -4.0675 455356.2386 -2.6550 -3.6384 SMD 441300 -12.222 -12.4271 4.9681 0 0 -278.132 PRESSURE: 441300 -12139.2 0.498252 111.463 0.498252 -12032.6 -25.1699 109.174 -26.4982 -13452.2 GPRESSURE: 441300 333.444 124.052 -24.843 -12.6227 245.015 11.3645 -25.0507 52.9182 -1574.58 PRESSAVG: 441300 644.01 -56.8341 -1.26603 -56.8341 639.473 44.3619 1.69232 46.7418 -1275.24 GPRESSAVG: 441300 655.851 -52.3093 6.47092 -54.3767 635.917 45.2878 -9.96492 51.0168 -1278.7 ENERGY: 441300 6510.5877 12285.9756 5105.7206 243.4373 -113548.4401 1060.2074 1.3418 0.0000 35135.6373 -53205.5323 307.8366 -88341.1696 -53018.8986 309.3794 -12541.3418 -332.0397 455816.3854 2.7465 4.3572 SMD 441400 -12.1171 -12.4043 4.71826 0 0 -260.842 PRESSURE: 441400 -11558.2 -192.758 101.557 -192.758 -11153.9 -83.1443 99.3188 -89.9066 -13233.6 GPRESSURE: 441400 786.226 -224.487 122.244 -120.513 857.508 -0.311188 148.842 60.523 -1025.46 PRESSAVG: 441400 647.104 -182.096 34.849 -182.096 556.305 21.6534 35.119 18.7683 -1177.5 GPRESSAVG: 441400 643.815 -189.079 36.1675 -181.665 560.499 15.899 39.0857 21.3493 -1174.38 ENERGY: 441400 6495.6311 12220.0551 5093.8125 227.5332 -113496.4090 1168.8477 0.8763 0.0000 35086.7362 -53202.9169 307.4082 -88289.6531 -53021.1270 309.3667 -11981.9231 206.0911 454739.2403 8.6353 9.9777 SMD 441500 -11.7716 -12.3115 4.46269 0 0 -243.155 PRESSURE: 441500 -11812.3 -215.138 -228.816 -215.138 -11272 -448.309 -232.961 -447.327 -13592.5 GPRESSURE: 441500 371.051 -284.52 -125.769 -249.34 477.779 -115.84 -30.3599 -157.046 -1414.04 PRESSAVG: 441500 539.098 -214.43 -5.67928 -214.43 595.766 52.313 -8.77131 49.6572 -1222.62 GPRESSAVG: 441500 531.74 -217.867 -4.70587 -210.506 595.308 63.593 -11.0987 45.1247 -1223.7 ENERGY: 441500 6379.4179 12338.2371 5082.6574 231.5548 -113560.9129 1230.1065 0.5904 0.0000 35034.0739 -53264.2749 306.9468 -88298.3488 -53078.4960 308.5483 -12225.5993 -188.4034 454661.5336 -29.2513 -32.2187 SMD 441600 -11.6787 -12.0314 4.51696 0 0 -246.995 PRESSURE: 441600 -11870.2 200.795 69.4325 200.795 -11462.1 -208.424 65.3223 -201.132 -13230.8 GPRESSURE: 441600 436.049 148.717 67.8183 220.195 675.504 -290.117 252.931 -80.36 -969.846 PRESSAVG: 441600 592.816 -177.919 45.0808 -177.919 461.869 28.1107 41.3049 32.6227 -1021.3 GPRESSAVG: 441600 610.494 -173.923 31.7286 -182.526 462.615 20.6717 40.2462 36.2453 -1023.72 ENERGY: 441600 6454.9614 12301.2002 5102.4164 245.9306 -113542.5584 1231.6033 0.8188 0.0000 35091.4080 -53114.2195 307.4491 -88205.6275 -52935.8817 309.5038 -12187.7158 47.2355 454879.6343 11.1282 16.4618 SMD 441700 -11.9665 -11.7285 4.45106 0 0 -242.486 PRESSURE: 441700 -12074.1 -325.95 131.455 -325.95 -12134.2 138.329 129.194 142.978 -13539.6 GPRESSURE: 441700 430.418 -213.6 38.1404 -295.518 270.83 84.9957 296.008 52.2305 -1553.92 PRESSAVG: 441700 739.864 -158.088 43.6147 -158.088 494.187 87.8181 40.1869 89.9211 -1261.63 GPRESSAVG: 441700 730.96 -157.064 42.8153 -158.255 502.537 81.7646 49.1757 94.9998 -1262.26 ENERGY: 441700 6436.0903 12275.3704 5090.5441 250.1415 -113807.9111 1181.8018 0.3740 0.0000 35576.9073 -52996.6816 311.7027 -88573.5889 -52805.8742 309.8842 -12582.6266 -284.2224 454680.3836 -9.1943 -9.5872 SMD 441800 -12.3008 -11.8735 4.89407 0 0 -273.335 PRESSURE: 441800 -11621 150.871 -76.7407 150.871 -11319.5 -12.6246 -76.9667 -9.70614 -12919.9 GPRESSURE: 441800 1047.99 19.3582 -170.968 -65.0559 963.956 161.239 -105.375 67.9101 -1002.66 PRESSAVG: 441800 686.718 -99.3833 -10.2881 -99.3833 577.177 85.8058 -10.1149 90.0331 -1189.83 GPRESSAVG: 441800 681.664 -91.5837 -3.75628 -93.6785 572.604 92.1927 -15.8442 77.6515 -1188.43 ENERGY: 441800 6471.9653 12317.1072 5078.7507 249.1116 -113738.0741 1267.4694 0.5671 0.0000 35284.3701 -53068.7328 309.1397 -88353.1029 -52879.8259 310.6052 -11953.4840 336.4284 453832.7296 24.6887 21.9442 SMD 441900 -12.1378 -12.2564 4.79897 0 0 -266.797 PRESSURE: 441900 -11570.7 -379.445 -222.244 -379.445 -11615.6 -170.769 -221.308 -164.406 -13302 GPRESSURE: 441900 721.342 -259.195 -157.722 -543.379 452.177 -225.249 19.216 -3.93783 -1065.16 PRESSAVG: 441900 522.586 -135.404 63.1738 -135.404 582.558 -14.8591 62.8199 -10.6344 -1115.39 GPRESSAVG: 441900 516.62 -136.962 58.8333 -137.671 586.555 -21.6156 73.8471 0.188816 -1108.69 ENERGY: 441900 6423.1264 12327.1128 5080.7437 258.6509 -113690.7138 1091.5077 0.5003 0.0000 35399.1134 -53109.9587 310.1450 -88509.0721 -52930.2914 310.0594 -12162.7508 36.1204 454581.2614 -3.4161 -1.8378 SMD 442000 -11.725 -12.89 4.12636 0 0 -220.135 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 442000 -12072.8 -273.672 101.681 -273.672 -11839.1 290.434 96.4525 292.479 -13394.9 GPRESSURE: 442000 148.279 68.516 84.0475 -169.312 336.645 217.129 47.835 172.403 -1226.52 PRESSAVG: 442000 610.199 -190.259 3.72695 -190.259 583.106 30.7969 -1.27559 36.5586 -1148.36 GPRESSAVG: 442000 620.798 -191.738 8.18424 -190.707 578.15 40.9023 -5.17824 46.5456 -1154.94 TIMING: 442000 CPU: 10263.4, 0.0233946/step Wall: 10263.4, 0.0233946/step, 36.1186 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 442000 6446.4697 12406.2612 5132.6408 264.7272 -113802.6385 1198.8743 1.2912 0.0000 35219.7124 -53132.6617 308.5732 -88352.3741 -52948.1944 309.9683 -12435.5979 -247.1998 454820.1741 14.9830 14.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 442000 WRITING COORDINATES TO DCD FILE AT STEP 442000 WRITING COORDINATES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART VELOCITIES SMD 442100 -12.0223 -12.5273 4.32225 0 0 -233.814 PRESSURE: 442100 -11339.6 -63.0881 -43.6614 -63.0881 -10778.3 84.6563 -41.4802 77.5863 -13281.2 GPRESSURE: 442100 844.762 -219.767 -34.8182 -56.5455 1177.83 130.052 71.6651 39.428 -968.051 PRESSAVG: 442100 609.743 -92.5834 -66.5223 -92.5834 461.947 100.609 -67.8733 97.425 -1039.09 GPRESSAVG: 442100 610.993 -104.942 -61.9865 -92.1124 461.543 100.044 -79.1576 78.1746 -1040.32 ENERGY: 442100 6324.0042 12366.2653 5068.3117 244.2977 -113556.2807 1308.7190 1.1264 0.0000 35068.4691 -53175.0874 307.2481 -88243.5565 -52985.8021 309.0501 -11799.7177 351.5151 455049.4687 10.8669 10.7372 SMD 442200 -12.1332 -12.6692 4.54649 0 0 -249.464 PRESSURE: 442200 -11808.6 -217.35 -256.917 -217.35 -11592.6 -57.5135 -247.53 -56.9273 -13591.9 GPRESSURE: 442200 766.514 -55.9875 -9.96834 -38.8288 825.398 -7.02773 65.8613 -68.9551 -1166 PRESSAVG: 442200 757.879 -210.902 -30.8811 -210.902 476.455 33.4051 -26.4101 29.8164 -1202.64 GPRESSAVG: 442200 756.725 -199.733 -35.8056 -219.275 487.192 29.7884 -15.7087 35.1939 -1194.93 ENERGY: 442200 6419.1669 12239.1982 5078.4729 254.8794 -113809.4560 1396.3938 1.4017 0.0000 35339.9216 -53080.0215 309.6264 -88419.9431 -52895.0412 309.6354 -12331.0247 141.9692 454158.4590 10.5639 16.3286 SMD 442300 -11.8268 -12.9212 4.6219 0 0 -254.772 PRESSURE: 442300 -11723.3 -216.457 -372.058 -216.457 -11283 275.445 -364.589 282.647 -13274.5 GPRESSURE: 442300 956.408 -146.978 -85.6763 -302.076 873.99 209.984 -13.7302 286.816 -934.797 PRESSAVG: 442300 623.112 -205.512 -13.2493 -205.512 478.491 60.5394 -6.30335 67.8622 -1141.41 GPRESSAVG: 442300 620.301 -210.43 -10.4251 -186.727 469.645 53.6966 -5.03495 80.0097 -1144.87 ENERGY: 442300 6460.9576 12120.6460 5041.5746 245.7641 -113567.8806 1240.3503 0.6284 0.0000 35363.0529 -53094.9067 309.8291 -88457.9596 -52905.4371 309.8799 -12093.6149 298.5339 454402.5188 -13.2695 -18.3085 SMD 442400 -11.8654 -12.5171 4.73203 0 0 -262.494 PRESSURE: 442400 -11843.8 -487.694 -409.536 -487.694 -11769.7 29.524 -407.74 36.373 -13732.1 GPRESSURE: 442400 672.72 -346.491 -92.9549 -359.701 470.22 241.329 -109.423 115.434 -1333.89 PRESSAVG: 442400 690.432 -127.019 -96.7333 -127.019 588.44 -2.29348 -93.1777 3.33895 -1207.81 GPRESSAVG: 442400 685.564 -114.268 -104.261 -142.36 582.496 10.7831 -98.2338 -15.7357 -1204.32 ENERGY: 442400 6471.9065 12209.0224 5062.1716 269.2068 -113643.6787 1270.4808 0.1704 0.0000 35304.5253 -53056.1949 309.3163 -88360.7202 -52879.1076 309.8770 -12448.5256 -63.6510 454575.6544 23.6855 21.2469 SMD 442500 -12.0564 -12.5964 4.35401 0 0 -236.299 PRESSURE: 442500 -11454.5 -446.682 120.305 -446.682 -11654.4 -292.983 113.88 -285.126 -12820.1 GPRESSURE: 442500 866.214 -199.997 84.2059 -113.025 421.751 -102.543 59.5888 47.2842 -715.043 PRESSAVG: 442500 651.681 -165.505 -139.763 -165.505 531.493 23.9233 -138.041 32.3988 -1180.15 GPRESSAVG: 442500 662.17 -170.512 -142.229 -165.173 533.169 21.2477 -140.834 39.6987 -1187.76 ENERGY: 442500 6402.1057 12181.5859 5092.3210 262.7224 -113695.9093 1302.5112 0.3021 0.0000 35462.1741 -52992.1869 310.6975 -88454.3610 -52810.3267 310.3203 -11976.3388 190.9740 453878.1197 1.0080 2.5279 SMD 442600 -11.9606 -13.1182 4.15162 0 0 -222.306 PRESSURE: 442600 -11208.9 -272.752 3.27074 -272.752 -11057.4 176.155 -6.75743 183.901 -13178.1 GPRESSURE: 442600 946.13 -21.1557 190.18 -242.64 843.672 166.089 49.0851 -30.2524 -972.266 PRESSAVG: 442600 737.907 -217.537 -47.2597 -217.537 491.073 70.9726 -56.2916 79.8482 -1198.01 GPRESSAVG: 442600 731.285 -222.381 -40.5751 -219.265 492.145 64.6551 -63.2692 65.6917 -1193.74 ENERGY: 442600 6438.5022 12270.1018 5042.3160 250.2231 -113318.3287 1070.3292 0.5215 0.0000 35143.4214 -53102.9136 307.9048 -88246.3350 -52922.4179 310.1086 -11814.8155 272.5118 454993.4885 10.3245 9.8959 SMD 442700 -11.7433 -12.9752 4.64902 0 0 -256.935 PRESSURE: 442700 -11895.1 -328.173 295.45 -328.173 -11285.2 -40.123 282.81 -31.7081 -12810.7 GPRESSURE: 442700 896.433 -152.362 182.594 -290.534 943.004 -200.067 187.058 -43.6814 -690.56 PRESSAVG: 442700 633.109 -187.203 -44.3142 -187.203 471.443 -35.3242 -55.3605 -26.5447 -1219.79 GPRESSAVG: 442700 636.353 -192.497 -47.9624 -178.595 470.961 -28.52 -48.5637 -19.1639 -1223.9 ENERGY: 442700 6402.0520 12174.3816 5056.5159 242.8228 -113700.6159 1292.1187 1.0538 0.0000 35449.8242 -53081.8469 310.5893 -88531.6711 -52892.4442 309.5652 -11997.0027 382.9592 453257.7729 -38.4142 -38.8617 SMD 442800 -11.8866 -12.6545 4.4867 0 0 -245.726 PRESSURE: 442800 -11733.1 47.7818 86.129 47.7818 -11508.5 -27.7873 79.7 -26.8623 -13291.4 GPRESSURE: 442800 535.482 7.19155 -3.38277 72.7547 554.3 -96.9776 17.842 -138.646 -1290.14 PRESSAVG: 442800 688.528 -51.4061 70.5882 -51.4061 542.18 47.1631 60.3175 52.2698 -1207.32 GPRESSAVG: 442800 693.047 -51.871 75.8924 -51.5091 541.206 41.08 57.3749 66.4909 -1208.26 ENERGY: 442800 6531.4132 12203.3497 5072.4098 255.2416 -113635.9645 1103.9572 1.8182 0.0000 35343.1915 -53124.5833 309.6551 -88467.7747 -52942.1118 309.3342 -12177.6936 -66.7865 454087.2159 7.7953 8.6638 SMD 442900 -12.0698 -12.5655 4.58319 0 0 -252.5 PRESSURE: 442900 -11474.2 257.106 -273.419 257.106 -12493.2 221.504 -283.111 227.593 -13254.4 GPRESSURE: 442900 406.477 156.266 -423.345 116.514 -42.7593 141.787 -300.112 273.227 -1373.28 PRESSAVG: 442900 740.218 -76.0725 -17.3097 -76.0725 480.839 15.1053 -24.3899 19.4288 -1167.5 GPRESSAVG: 442900 730.832 -77.6314 -24.3927 -78.805 486.191 15.9251 -7.15828 12.2089 -1159.58 ENERGY: 442900 6451.3430 12152.0192 5053.7868 257.0967 -113403.0078 1052.7141 1.9319 0.0000 35255.5856 -53178.5305 308.8875 -88434.1161 -52992.0127 309.1544 -12407.2421 -336.5215 453979.3566 17.8526 19.1485 SMD 443000 -12.2701 -12.8128 4.49216 0 0 -246.245 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 443000 -11678.4 -228.237 281.754 -228.237 -11775.1 58.6046 272.19 56.3624 -12862.8 GPRESSURE: 443000 855.036 -400.258 157.659 -385.157 403.701 -61.4359 111.782 -168.818 -680.076 PRESSAVG: 443000 632.701 -129.765 32.3846 -129.765 429.332 -48.8182 21.9979 -49.6552 -1133.26 GPRESSAVG: 443000 628.241 -133.518 34.3438 -127.597 432.715 -48.8313 19.5588 -50.2792 -1121.74 TIMING: 443000 CPU: 10286.8, 0.0234169/step Wall: 10286.8, 0.0234169/step, 36.1466 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 443000 6500.3523 12171.1669 5030.0893 263.5664 -113396.3420 1125.9407 1.4413 0.0000 35151.4008 -53152.3843 307.9747 -88303.7851 -52966.9216 308.7698 -12105.4237 192.8872 454852.5054 -23.7422 -20.2624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 443000 WRITING COORDINATES TO DCD FILE AT STEP 443000 WRITING COORDINATES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART VELOCITIES SMD 443100 -12.1312 -13.076 4.5899 0 0 -253.105 PRESSURE: 443100 -12389.1 -152.406 -141.08 -152.406 -11628.8 122.772 -140.258 125.089 -13788.5 GPRESSURE: 443100 230.818 -199.639 -68.4554 -50.6923 580.127 75.3415 -324.669 87.7555 -1697.95 PRESSAVG: 443100 553.686 -95.7935 -14.5315 -95.7935 644.302 -24.7031 -20.5032 -24.0714 -1063.18 GPRESSAVG: 443100 560.201 -83.6979 -13.3534 -95.9011 643.767 -24.0816 -24.9223 -29.2143 -1075.1 ENERGY: 443100 6406.6023 12239.0921 5062.5232 246.9764 -113328.5304 1062.2767 0.6537 0.0000 35364.0829 -52946.3230 309.8381 -88310.4060 -52759.9850 309.0739 -12602.1317 -295.6667 456041.6830 44.9372 42.9575 SMD 443200 -12.346 -13.1037 4.59249 0 0 -253.355 PRESSURE: 443200 -12047.3 399.724 174.689 399.724 -11881.8 -315.809 179.227 -315.817 -13245.4 GPRESSURE: 443200 193.538 122.138 106.271 152.618 300.661 -281.374 226.362 -227.809 -1252.39 PRESSAVG: 443200 427.908 -131.268 84.2265 -131.268 562.513 -82.5517 86.9007 -81.261 -1091.81 GPRESSAVG: 443200 428.017 -137.956 85.0106 -120.382 555.349 -80.2081 82.4682 -76.7097 -1093.83 ENERGY: 443200 6431.2284 12376.4897 5037.9474 256.3041 -113649.0681 1329.7006 0.8084 0.0000 35312.0037 -52904.5858 309.3818 -88216.5894 -52713.8795 310.1760 -12391.5023 -252.7299 456544.9938 -33.7949 -36.8211 SMD 443300 -12.1025 -12.7177 4.6356 0 0 -256.419 PRESSURE: 443300 -11658 -407.835 -102.557 -407.835 -11665.8 -189.575 -91.7669 -201.691 -12936.6 GPRESSURE: 443300 569.802 -212.184 19.0757 -335.009 754.709 -226.083 -123.998 -143.585 -937.813 PRESSAVG: 443300 671.541 -68.8695 60.1153 -68.8695 614.437 49.7702 68.4529 40.81 -1191.59 GPRESSAVG: 443300 670.869 -66.6781 56.8522 -80.0228 614.758 51.4485 68.1655 32.8823 -1182.26 ENERGY: 443300 6515.7089 12312.5766 5048.6914 276.4954 -113313.0110 1123.0262 1.5958 0.0000 35244.0794 -52790.8373 308.7867 -88034.9168 -52616.0803 310.6415 -12086.7969 128.8996 455286.1464 31.4643 34.4553 SMD 443400 -11.8786 -12.5224 4.70477 0 0 -261.294 PRESSURE: 443400 -11768.1 -90.921 178.235 -90.921 -11046.6 126.786 192.862 113.475 -13405.3 GPRESSURE: 443400 860.245 -24.9726 53.2965 166.227 1212.02 -28.9635 79.8436 -28.612 -1141.82 PRESSAVG: 443400 605.358 -163.927 62.0678 -163.927 528.062 18.1625 72.7344 7.05186 -1102.01 GPRESSAVG: 443400 611.583 -160.251 70.1257 -171.245 530.298 22.7214 69.9623 5.38311 -1107.93 ENERGY: 443400 6472.6725 12185.4206 5080.1169 244.8297 -113483.6971 1240.2559 2.3384 0.0000 35399.8563 -52858.2069 310.1515 -88258.0632 -52674.4661 310.5433 -12073.3296 310.1485 454427.1454 10.4695 11.3167 SMD 443500 -11.6967 -12.3405 4.74976 0 0 -264.49 PRESSURE: 443500 -11420.2 -53.1471 440.863 -53.1471 -11559.5 44.1833 451.285 44.9174 -13246.5 GPRESSURE: 443500 996.713 30.5295 114.319 8.17322 832.269 96.6631 178.465 179.956 -959.65 PRESSAVG: 443500 719.729 -186.413 32.662 -186.413 540.683 -66.1684 46.7548 -71.4083 -1228.05 GPRESSAVG: 443500 714.596 -185.053 27.4942 -183.553 545.858 -82.7575 47.371 -69.7239 -1229.3 ENERGY: 443500 6421.6138 12260.0417 5101.3117 264.1701 -113508.8237 1158.4083 2.3923 0.0000 35487.4540 -52813.4318 310.9190 -88300.8858 -52630.8897 310.9375 -12075.3877 289.7773 453642.5891 10.7891 10.3838 SMD 443600 -11.3171 -12.0798 4.88536 0 0 -273.981 PRESSURE: 443600 -12014.8 -21.2396 255.811 -21.2396 -11795 -207.207 258.805 -197.196 -13413 GPRESSURE: 443600 187.148 -89.4405 44.7416 -124.433 429.497 -5.74731 195.165 -97.6638 -1186.6 PRESSAVG: 443600 533.365 -167.893 98.0162 -167.893 608.338 -49.8441 104.417 -44.8641 -1193.62 GPRESSAVG: 443600 531.207 -169.864 99.4085 -167.932 602.923 -38.6887 98.1045 -40.4791 -1193.24 ENERGY: 443600 6388.7587 12266.7989 4996.5492 244.8668 -113721.8915 1337.7927 1.2814 0.0000 35523.4383 -52962.4055 311.2343 -88485.8437 -52769.9914 310.0651 -12407.6061 -189.9851 453372.1814 -17.3048 -19.7045 SMD 443700 -11.5884 -12.3261 4.80127 0 0 -268.208 PRESSURE: 443700 -11855.3 -391.812 42.977 -391.812 -11885.1 -265.063 51.0097 -259.09 -13476.1 GPRESSURE: 443700 553.633 -211.012 -5.94237 -296.135 509.857 -93.6994 104.174 83.9806 -1237.09 PRESSAVG: 443700 615.952 -134.701 35.0485 -134.701 593.181 -138.653 40.2758 -129.731 -1138.01 GPRESSAVG: 443700 619.961 -139.072 30.9558 -135.901 596.777 -131.339 50.3889 -131.319 -1137.88 ENERGY: 443700 6458.1951 12201.0544 5026.9935 257.2448 -113290.2856 1086.3417 0.8494 0.0000 35235.9779 -53023.6287 308.7157 -88259.6066 -52837.4179 310.2206 -12405.4981 -57.8664 453803.6306 23.7093 26.2869 SMD 443800 -11.5328 -12.6667 4.13135 0 0 -221.732 PRESSURE: 443800 -11735.2 -398.559 491.454 -398.559 -11624.7 -273.925 494.053 -270.295 -13156.1 GPRESSURE: 443800 965.499 -187.276 374.13 -180.069 924.938 -31.6256 113.862 102.37 -923.406 PRESSAVG: 443800 539.498 -107.72 20.2212 -107.72 549.305 29.0049 28.0935 35.2631 -1134.32 GPRESSAVG: 443800 539.808 -105.657 23.4075 -93.6301 547.493 18.3885 16.1222 45.2988 -1132.4 ENERGY: 443800 6363.2940 12310.1387 5083.0450 232.3666 -113824.6377 1337.9328 0.4586 0.0000 35423.9245 -53073.4774 310.3624 -88497.4019 -52882.2708 309.7275 -12171.9891 322.3434 453509.5067 -15.1733 -15.0319 SMD 443900 -11.4296 -12.4873 4.31485 0 0 -234.551 PRESSURE: 443900 -11494.3 -121.745 -272.924 -121.745 -11446.4 10.0791 -269.881 23.1938 -12849.1 GPRESSURE: 443900 879.792 -18.5437 -335.542 -127.254 466.726 264.082 -20.17 76.5061 -1184.67 PRESSAVG: 443900 561.537 -40.1335 50.4487 -40.1335 509.142 58.7733 50.9978 64.5464 -1137.04 GPRESSAVG: 443900 562.427 -37.6004 47.545 -43.5633 502.698 53.6052 60.1973 40.5224 -1147.09 ENERGY: 443900 6406.8869 12158.1865 5043.0580 245.4015 -113415.8031 1120.9721 0.8586 0.0000 35344.0901 -53096.3494 309.6629 -88440.4395 -52910.4860 310.1395 -11929.9438 53.9498 454412.2786 -22.1190 -27.3209 SMD 444000 -11.3004 -12.2896 4.80153 0 0 -268.434 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 444000 -11685.4 -51.3338 257.137 -51.3338 -11427.1 269.951 256.856 278.076 -13477.3 GPRESSURE: 444000 535.356 -194.508 259.878 -22.8926 559.373 205.713 -27.5106 77.6601 -1251.2 PRESSAVG: 444000 578.672 -60.9592 119.635 -60.9592 535.962 -20.9872 121.47 -10.7543 -1134.96 GPRESSAVG: 444000 575.916 -66.2705 121.1 -70.9546 544.858 -16.1051 124.464 -0.926478 -1127.74 TIMING: 444000 CPU: 10310.1, 0.0232949/step Wall: 10310.1, 0.0232949/step, 35.9518 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 444000 6419.7587 12274.8458 5028.5277 257.2896 -113481.5482 1227.4327 1.1973 0.0000 35145.7287 -53126.7678 307.9250 -88272.4965 -52940.4676 309.3535 -12196.5999 -52.1555 454664.5895 -6.7759 -2.3225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 444000 WRITING COORDINATES TO DCD FILE AT STEP 444000 WRITING COORDINATES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART VELOCITIES SMD 444100 -11.8424 -12.8061 4.65107 0 0 -258.05 PRESSURE: 444100 -11345.6 -3.19082 225.769 -3.19082 -11388.7 -203.59 219.157 -192.915 -13174.7 GPRESSURE: 444100 1050.66 -27.4305 139.117 -15.8646 908.149 -341.278 198.056 -182.485 -936.823 PRESSAVG: 444100 572.294 -99.6986 -10.2984 -99.6986 665.45 14.3417 -11.9508 22.3853 -1250.26 GPRESSAVG: 444100 575.365 -104.408 1.16514 -97.9133 665.686 7.45703 -22.6288 33.2719 -1248.3 ENERGY: 444100 6429.8446 12255.3166 5096.8446 263.8558 -113631.9639 1356.3053 1.7981 0.0000 35066.8280 -53161.1708 307.2337 -88227.9988 -52970.3611 309.2946 -11969.6924 340.6619 453621.7168 -4.1706 -2.4152 SMD 444200 -12.0679 -13.0728 4.52243 0 0 -249.182 PRESSURE: 444200 -12202.2 144.724 -61.999 144.724 -12047.9 -43.6938 -62.7008 -31.5733 -13615 GPRESSURE: 444200 54.7569 50.7648 -37.5464 136.031 442.28 68.9949 117.855 -90.7282 -1557.38 PRESSAVG: 444200 551.468 -85.1035 71.5896 -85.1035 665.756 31.2932 67.7021 44.2128 -1243.14 GPRESSAVG: 444200 550.971 -73.8263 61.1915 -80.6782 656.387 32.7858 77.9578 41.707 -1248.44 ENERGY: 444200 6402.7592 12194.5476 5017.4494 240.5350 -113413.2320 1046.5364 0.9639 0.0000 35321.9666 -53188.4740 309.4691 -88510.4406 -53000.9073 309.0138 -12621.7029 -353.4472 454288.5233 -8.6385 -13.6939 LDB: ============= START OF LOAD BALANCING ============== 10359.2 LDB: ============== END OF LOAD BALANCING =============== 10359.2 SMD 444300 -11.9947 -12.8284 4.62967 0 0 -256.702 PRESSURE: 444300 -11933 1.23314 2.28806 1.23314 -11741 71.6323 4.68249 83.1973 -13281.1 GPRESSURE: 444300 543.799 -18.8309 139.263 -139.44 599.792 38.1815 191.593 131.058 -1141.86 PRESSAVG: 444300 539.906 -109.423 48.3794 -109.423 701.254 27.2827 45.3409 37.2789 -1183.34 GPRESSAVG: 444300 538.606 -99.9099 41.3048 -117.111 708.166 39.663 48.465 28.271 -1180.86 ENERGY: 444300 6456.6041 12356.6118 5063.1031 245.6622 -113488.3227 1162.8462 0.9248 0.0000 35075.8936 -53126.6769 307.3132 -88202.5705 -52941.2793 309.4553 -12318.3735 0.5769 454109.5362 19.2735 21.9717 LDB: ============= START OF LOAD BALANCING ============== 10361.5 LDB: TIME 10361.5 LOAD: AVG 1.53671 MAX 1.57761 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25585 LDB: TIME 10361.5 LOAD: AVG 1.53671 MAX 1.57761 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25585 LDB: ============== END OF LOAD BALANCING =============== 10361.5 SMD 444400 -11.7992 -12.691 4.59854 0 0 -254.609 PRESSURE: 444400 -11671.7 47.3778 78.117 47.3778 -11555 -209.087 75.3445 -200.405 -12903.9 GPRESSURE: 444400 666.374 -114.662 196.458 23.6928 763.466 -289.066 46.573 -132.908 -723.106 PRESSAVG: 444400 530.127 -10.4286 99.9241 -10.4286 701.444 -58.6476 103.019 -52.503 -1227.8 GPRESSAVG: 444400 541.027 -35.3303 104.931 -6.91999 701.054 -63.9972 108.658 -45.7017 -1231.51 ENERGY: 444400 6305.9655 12119.5734 5047.4149 255.4549 -113363.2034 1160.0327 0.7710 0.0000 35249.3131 -53224.6779 308.8326 -88473.9910 -53035.2967 309.2990 -12043.5374 235.5783 454285.2683 1.2571 3.5227 SMD 444500 -11.8697 -12.6608 4.58306 0 0 -253.603 PRESSURE: 444500 -12299 -194.447 22.1916 -194.447 -11757.8 -28.0195 21.8629 -22.2271 -14191.7 GPRESSURE: 444500 136.29 44.3588 180.973 -116.924 432.775 -288.184 90.0052 -156.224 -1698.49 PRESSAVG: 444500 491.097 -48.3488 -11.1112 -48.3488 700.819 -45.7578 -11.8255 -36.7091 -1153.24 GPRESSAVG: 444500 480.373 -25.3802 -11.6461 -51.8489 704.189 -40.5441 -15.2397 -40.4736 -1148.47 ENERGY: 444500 6372.0387 12303.5301 5134.3284 254.1889 -113508.9854 1123.2261 0.7389 0.0000 35208.7337 -53112.2007 308.4770 -88320.9344 -52917.9625 308.9312 -12749.4812 -376.4746 454459.4733 12.8937 12.0310 SMD 444600 -12.0999 -12.7441 4.85209 0 0 -272.364 PRESSURE: 444600 -11376.8 -55.2827 -191.692 -55.2827 -11611.5 47.0015 -188.65 52.1373 -13448.1 GPRESSURE: 444600 896.031 86.7914 -67.6354 -17.4458 870.202 -54.8124 -132.471 88.8945 -1166.35 PRESSAVG: 444600 626.177 -72.864 -25.4579 -72.864 657.725 -50.3304 -23.8217 -46.4936 -1240.69 GPRESSAVG: 444600 622.228 -83.5948 -14.2029 -73.4076 655.485 -60.4605 -32.9007 -29.6501 -1231.12 ENERGY: 444600 6422.8155 12265.4112 5041.0088 256.5137 -113837.2455 1447.3616 1.4510 0.0000 35299.7535 -53102.9301 309.2745 -88402.6837 -52917.5815 309.1809 -12145.4740 199.9602 454221.1492 14.4033 15.5296 SMD 444700 -12.3602 -12.9563 4.83874 0 0 -271.506 PRESSURE: 444700 -11391.8 276.718 214.747 276.718 -11831.7 -202.694 210.627 -194.174 -12744.8 GPRESSURE: 444700 948.896 103.168 281.595 165.32 571.154 64.5007 241.063 45.3706 -576.987 PRESSAVG: 444700 692.848 -126.473 45.7287 -126.473 492.268 8.09688 47.4274 13.7908 -1108.07 GPRESSAVG: 444700 691.669 -127.146 46.6598 -124.649 481.478 18.114 42.1422 6.61365 -1111.84 ENERGY: 444700 6389.7431 12221.7399 5104.9286 271.7447 -113603.0631 1292.6000 1.7333 0.0000 35241.6867 -53078.8868 308.7657 -88320.5735 -52896.7682 309.3862 -11989.4630 314.3545 453984.3442 25.6817 20.4351 SMD 444800 -11.8302 -13.0236 4.79935 0 0 -268.838 PRESSURE: 444800 -11349 -148.885 292.613 -148.885 -11966.3 -180.535 278.786 -171.852 -13015.7 GPRESSURE: 444800 1077.59 -8.32389 186.989 127.79 530.735 80.0937 331.216 -10.5682 -907.928 PRESSAVG: 444800 713.568 53.3622 75.988 53.3622 415.519 18.3919 64.7865 26.6215 -1138.15 GPRESSAVG: 444800 717.889 57.4204 72.0138 57.4006 420.744 12.6792 62.8877 26.9479 -1147.85 ENERGY: 444800 6399.2039 12292.3352 5051.2768 247.9856 -114040.8330 1509.6461 1.9453 0.0000 35465.1076 -53073.3325 310.7232 -88538.4402 -52888.4766 310.4816 -12110.3007 233.4645 453941.5344 -3.0223 -3.0737 SMD 444900 -11.5504 -13.0244 4.63268 0 0 -257.328 PRESSURE: 444900 -11476.4 -506.047 -344.948 -506.047 -11085.5 -174.639 -360.757 -170.523 -13359.8 GPRESSURE: 444900 786.619 -260.558 -198.211 -412.354 901.086 -3.48595 -358.596 14.2241 -1161.03 PRESSAVG: 444900 768.353 15.362 -0.626052 15.362 431.74 54.0521 -14.2948 59.0765 -1144.31 GPRESSAVG: 444900 763.644 10.8955 -8.66186 14.319 433.024 49.3113 12.0553 56.8619 -1143.3 ENERGY: 444900 6372.7069 12273.8550 5048.7798 248.8752 -113877.3655 1445.0206 1.0249 0.0000 35353.0599 -53134.0434 309.7415 -88487.1033 -52944.1913 309.9785 -11973.9180 175.5599 454972.9936 18.5947 17.7904 SMD 445000 -11.9455 -12.6252 4.67178 0 0 -260.114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 445000 -11596.6 141.031 -328.764 141.031 -11739 26.8562 -337.12 29.1672 -13104.5 GPRESSURE: 445000 495.946 165.979 -161.137 160.973 296.42 35.0062 -79.1597 -28.5801 -958.187 PRESSAVG: 445000 600.242 -50.1745 -3.43528 -50.1745 411.768 -74.4485 -14.6472 -70.2827 -1137.43 GPRESSAVG: 445000 606.416 -46.1671 1.64044 -55.0256 408.451 -68.6002 -30.5979 -71.181 -1136.85 TIMING: 445000 CPU: 10333.3, 0.0232582/step Wall: 10333.3, 0.0232582/step, 35.8887 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 445000 6310.5592 12274.9068 5076.6761 249.2796 -113761.4632 1305.9639 0.8054 0.0000 35338.5716 -53204.7006 309.6146 -88543.2722 -53010.1938 309.0859 -12146.7211 -55.2738 454586.1443 -41.8069 -40.6624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 WRITING COORDINATES TO DCD FILE AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES SMD 445100 -11.7778 -12.7725 4.60205 0 0 -255.339 PRESSURE: 445100 -11227.8 84.3305 -79.1688 84.3305 -11675 402.445 -85.8011 403.288 -13079.5 GPRESSURE: 445100 709.747 137.153 -75.6736 -5.87445 703.816 157.037 -99.9577 310.366 -975.111 PRESSAVG: 445100 625.987 23.1309 -33.6491 23.1309 478.551 -14.3524 -42.3205 -12.6821 -1158.51 GPRESSAVG: 445100 633.305 17.3474 -33.6965 27.9806 493.745 -13.0126 -45.3091 -10.0778 -1155.03 ENERGY: 445100 6445.0307 12211.8854 5024.1968 257.6462 -113881.9089 1417.7926 0.6643 0.0000 35159.9411 -53364.7517 308.0495 -88524.6928 -53185.9829 309.4720 -11994.0885 146.1504 452914.0048 -17.9925 -9.3264 SMD 445200 -12.0327 -12.7156 4.70995 0 0 -262.905 PRESSURE: 445200 -11396.1 -24.7604 -152.616 -24.7604 -11883.2 95.4091 -162.752 104.81 -13388.1 GPRESSURE: 445200 751.289 -74.0268 -223.747 -86.1932 317.143 3.20587 -241.47 82.0071 -1328.36 PRESSAVG: 445200 681.643 -64.7934 -87.7366 -64.7934 521.793 39.0138 -91.5096 44.1394 -1112.27 GPRESSAVG: 445200 673.415 -63.6297 -93.5566 -65.2745 523.725 41.7591 -86.311 44.819 -1115.63 ENERGY: 445200 6353.3661 12198.8135 5080.5892 245.6083 -113225.8960 998.9514 0.9467 0.0000 35052.4121 -53295.2087 307.1074 -88347.6208 -53102.7625 308.2521 -12222.4554 -86.6413 454532.9282 30.3887 27.1714 SMD 445300 -12.5913 -12.4076 4.64392 0 0 -258.387 PRESSURE: 445300 -11329.5 345.749 66.6219 345.749 -11442.3 215.389 54.8179 219.94 -13559.1 GPRESSURE: 445300 1149.8 191.151 -154.134 322.383 1056.88 27.0355 -75.8092 80.2628 -1098.42 PRESSAVG: 445300 536.145 -106.198 48.0781 -106.198 574.085 10.1799 34.312 17.253 -1193.91 GPRESSAVG: 445300 537.504 -102.856 60.1467 -100.267 560.087 12.4797 26.9606 12.7042 -1188.16 ENERGY: 445300 6299.3211 12162.3513 5103.8144 241.3565 -113810.4471 1469.6555 0.7931 0.0000 35274.4577 -53258.6975 309.0529 -88533.1552 -53069.2006 308.1518 -12110.3175 369.4214 454778.1614 -27.8947 -30.1906 SMD 445400 -12.6547 -12.2589 4.84628 0 0 -272.516 PRESSURE: 445400 -12156.6 -32.4396 451.72 -32.4396 -12031.9 514.439 452.419 521.602 -13433.4 GPRESSURE: 445400 298.319 -91.23 -54.5395 38.0838 338.774 209.753 68.8102 466.985 -1399.29 PRESSAVG: 445400 731.299 -27.1118 53.8308 -27.1118 558.809 6.98855 49.0326 11.3027 -1160.37 GPRESSAVG: 445400 733.231 -20.702 44.7428 -29.7308 555.154 8.23017 50.0422 14.8124 -1161.21 ENERGY: 445400 6370.8522 12191.1919 5021.6496 248.5343 -113767.7781 1276.4457 0.3005 0.0000 35370.3848 -53288.4191 309.8933 -88658.8039 -53104.1865 309.6025 -12540.6408 -254.0658 455262.8668 43.2446 42.3911 SMD 445500 -12.4326 -12.2141 5.00308 0 0 -283.48 PRESSURE: 445500 -11488.8 178.83 168.733 178.83 -12211.8 231.136 171.553 242.873 -12998 GPRESSURE: 445500 841.394 -16.4144 77.7057 100.188 259.78 111.821 -35.7746 140.304 -1122.35 PRESSAVG: 445500 744.109 -15.4078 119.363 -15.4078 446.147 97.9838 120.653 106.217 -1220.32 GPRESSAVG: 445500 739.238 -19.3435 123.562 -21.8774 454.863 87.9945 126.911 109.712 -1223.68 ENERGY: 445500 6389.9685 12266.5230 5032.3058 238.5935 -113603.6467 1242.5603 0.6919 0.0000 35104.0668 -53328.9368 307.5600 -88433.0036 -53145.5692 308.7122 -12232.8713 -7.0597 455466.7189 -10.0223 -9.8599 SMD 445600 -11.9575 -12.32 5.04256 0 0 -286.292 PRESSURE: 445600 -11911 3.58184 -148.703 3.58184 -12870.2 171.886 -160.723 177.165 -13103.1 GPRESSURE: 445600 270.553 -150.543 -4.68754 31.5825 -133.708 177.531 -12.7212 100.721 -1032.42 PRESSAVG: 445600 687.4 -106.373 23.8991 -106.373 473.342 31.2866 17.9034 41.1631 -1132.35 GPRESSAVG: 445600 687.888 -112.85 24.8132 -101.074 473.463 38.1733 7.63732 23.3552 -1139.15 ENERGY: 445600 6399.7724 12295.0937 5029.3663 235.2723 -113556.8624 1220.1036 2.5366 0.0000 35038.1070 -53336.6107 306.9821 -88374.7177 -53148.3562 308.3753 -12628.1117 -298.5253 455342.2121 9.4625 7.4010 SMD 445700 -11.5643 -12.5913 4.47275 0 0 -246.772 PRESSURE: 445700 -11263.8 -84.2414 -198.682 -84.2414 -11606.3 -32.9709 -208.404 -19.2266 -13420.7 GPRESSURE: 445700 857.731 -29.4755 -88.2518 -130.957 831.856 -176.666 -80.9604 -116.342 -1311.16 PRESSAVG: 445700 875.899 -118.64 -20.5643 -118.64 481.812 118.647 -32.3482 129.41 -1304.81 GPRESSAVG: 445700 866.579 -116.894 -22.2178 -118.165 481.89 110.876 -28.1116 138.17 -1297.87 ENERGY: 445700 6488.8743 12155.8560 5060.0417 248.5871 -113688.5313 1320.9068 4.0318 0.0000 35130.8793 -53279.3543 307.7949 -88410.2336 -53095.9125 308.5578 -12096.9347 126.1431 455905.7394 17.6344 16.8648 SMD 445800 -11.5996 -12.3313 5.04992 0 0 -286.943 PRESSURE: 445800 -10634.5 -195.244 104.955 -195.244 -11454 -223.243 101.365 -211.042 -13240.8 GPRESSURE: 445800 1122.25 -51.5314 -128.427 -298.08 785.803 -216.465 -121.229 -263.428 -1172.35 PRESSAVG: 445800 772.008 -129.983 -70.0027 -129.983 473.049 -51.2337 -76.4256 -41.7514 -1275.24 GPRESSAVG: 445800 783.993 -131.902 -73.5315 -128.688 469.154 -44.0589 -68.275 -46.3278 -1281.88 ENERGY: 445800 6548.4196 12087.0063 5081.7268 253.3594 -113651.4953 1392.5935 3.1007 0.0000 35041.0923 -53244.1968 307.0083 -88285.2890 -53062.3609 308.4745 -11776.4517 245.2352 455533.1302 -10.0618 -9.5764 SMD 445900 -12.0097 -12.1896 4.74397 0 0 -265.755 PRESSURE: 445900 -11605.3 179.66 35.4201 179.66 -11598.4 31.1366 30.0093 37.7589 -13093.1 GPRESSURE: 445900 596.754 52.4539 -50.0023 64.3996 605.691 -78.7373 86.6398 141.358 -938.923 PRESSAVG: 445900 694.493 -118.234 39.8169 -118.234 387.409 -51.8188 35.9063 -39.7876 -1163.48 GPRESSAVG: 445900 697.156 -112.856 44.9964 -127.72 390.769 -58.1683 19.5926 -33.5672 -1160.18 ENERGY: 445900 6455.4053 12136.9794 5016.8268 245.8840 -113471.6851 1150.3372 1.0165 0.0000 35191.8415 -53273.3945 308.3290 -88465.2360 -53088.0897 307.9468 -12098.9278 87.8407 454650.1935 -27.1933 -24.0860 SMD 446000 -11.8354 -12.3074 4.64273 0 0 -258.79 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 446000 -11163.6 -18.1538 -34.642 -18.1538 -11817.7 -30.5885 -47.6473 -20.7909 -13420.3 GPRESSURE: 446000 663.796 -259.268 -120.922 -199.359 431.685 -13.6231 42.8277 255.115 -1342.88 PRESSAVG: 446000 676.138 -63.7756 61.1376 -63.7756 560.275 -63.7706 51.8647 -54.8537 -1202.63 GPRESSAVG: 446000 671.319 -83.1902 52.8837 -60.8897 562.206 -54.7301 67.7733 -61.5083 -1192.08 TIMING: 446000 CPU: 10356.6, 0.023246/step Wall: 10356.6, 0.023246/step, 35.8633 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 446000 6415.4388 12134.8236 4992.9326 230.0654 -113583.0589 1190.4778 1.8633 0.0000 35388.7998 -53228.6576 310.0547 -88617.4574 -53043.6981 309.3461 -12133.8705 -82.4666 455248.5639 11.2596 13.8166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 446000 WRITING COORDINATES TO DCD FILE AT STEP 446000 WRITING COORDINATES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART VELOCITIES SMD 446100 -12.0924 -12.5201 4.81055 0 0 -270.52 PRESSURE: 446100 -11502 -79.2893 132.666 -79.2893 -11615.8 -133.556 121.764 -117.961 -13929.7 GPRESSURE: 446100 482.536 -311.267 94.8077 -152.734 630.34 -244.2 159.943 35.8844 -1646.11 PRESSAVG: 446100 660.651 -104.604 -6.13215 -104.604 518.14 -101.647 -18.4721 -89.9359 -1135.44 GPRESSAVG: 446100 662.146 -81.7592 -7.54587 -108.196 527.959 -111.898 -25.9801 -80.7768 -1146.53 ENERGY: 446100 6440.4648 12238.0656 5091.1443 258.3319 -113215.7744 743.4962 1.8403 0.0000 35140.1860 -53302.2455 307.8765 -88442.4314 -53114.7505 308.2188 -12349.1957 -177.7450 455905.4376 14.4490 14.5262 SMD 446200 -12.3494 -13.0716 4.90731 0 0 -277.312 PRESSURE: 446200 -11316.8 25.8138 -21.5361 25.8138 -11843.7 204.919 -31.8497 222.12 -14032.8 GPRESSURE: 446200 733.862 -165.285 -57.0491 -83.2616 650.353 117.843 27.5281 197.644 -1535.42 PRESSAVG: 446200 756.042 -98.0205 -3.77252 -98.0205 598.847 49.1514 -20.393 70.9473 -1394.06 GPRESSAVG: 446200 760.457 -111.752 -4.41729 -101.051 588.313 56.6853 -18.4341 67.6586 -1387.83 ENERGY: 446200 6472.2789 12201.3739 5069.7010 252.2650 -113552.1372 1112.2270 2.3279 0.0000 35129.2564 -53312.7071 307.7807 -88441.9634 -53129.4871 308.8952 -12397.7677 -50.4025 454670.8830 -13.0574 -13.0190 SMD 446300 -11.9713 -13.0025 5.17912 0 0 -296.266 PRESSURE: 446300 -11550.9 89.6158 14.5125 89.6158 -12554.9 40.9508 2.16977 53.7338 -13987.3 GPRESSURE: 446300 486.309 -91.4188 -11.5439 26.0986 231.065 154.611 -166.65 144.829 -1620.4 PRESSAVG: 446300 780.154 -59.0926 23.7092 -59.0926 402.304 -110.085 14.6428 -98.2138 -1271.6 GPRESSAVG: 446300 766.805 -44.0804 26.1629 -55.1551 412.413 -110.312 5.89348 -100.683 -1270.69 ENERGY: 446300 6422.7160 12146.1158 5043.3307 255.4597 -113551.5070 1047.7395 1.4720 0.0000 35288.0836 -53346.5897 309.1722 -88634.6733 -53155.6694 308.5842 -12697.7156 -301.0076 454739.6866 -29.7142 -30.4920 SMD 446400 -11.7201 -12.5931 5.22386 0 0 -299.445 PRESSURE: 446400 -11487.9 29.9915 247.557 29.9915 -11963.3 -38.8315 244.668 -27.1593 -13653.6 GPRESSURE: 446400 561.892 19.4483 228.72 54.7309 682.906 -54.1527 -111.524 -17.414 -1134.38 PRESSAVG: 446400 754.478 -106.664 -28.0846 -106.664 518.871 -50.5929 -38.1399 -37.3052 -1235.88 GPRESSAVG: 446400 765.761 -128.76 -31.9674 -98.337 508.672 -58.9298 -32.1315 -37.1376 -1231.25 ENERGY: 446400 6365.4406 12274.1056 5045.2627 247.5928 -113501.7247 1168.4397 0.6536 0.0000 34994.8951 -53405.3346 306.6035 -88400.2297 -53213.5660 308.1648 -12368.2824 36.8072 455063.5131 12.4902 14.3960 SMD 446500 -11.614 -12.2027 4.90047 0 0 -277.045 PRESSURE: 446500 -11182.6 -293.65 -360.018 -293.65 -11559.2 -75.5386 -361.704 -71.6316 -13382 GPRESSURE: 446500 767.747 -110.539 -302.863 -212.989 988.11 -56.8841 -331.938 59.5391 -1118.03 PRESSAVG: 446500 756.592 -173.297 -63.0187 -173.297 526.576 4.07785 -64.0621 12.2015 -1272.22 GPRESSAVG: 446500 755.019 -156.894 -48.1855 -175.942 524.626 6.56625 -67.8719 17.0249 -1279.44 ENERGY: 446500 6475.8173 12188.1901 5061.5377 248.8527 -113607.5780 1172.6114 0.7143 0.0000 35081.8968 -53377.9577 307.3658 -88459.8545 -53195.7874 307.6776 -12041.2663 212.6104 453955.4411 3.6506 0.0687 SMD 446600 -11.5877 -12.7857 4.76039 0 0 -267.382 PRESSURE: 446600 -11490.5 64.5737 23.3486 64.5737 -11904.7 5.21644 18.3874 13.2133 -13838.9 GPRESSURE: 446600 772.461 -198.167 35.8643 7.54424 514.771 -20.2418 86.7843 -88.7916 -1493.74 PRESSAVG: 446600 674.991 -99.7811 2.93485 -99.7811 550.931 -11.3538 -3.97788 -6.63831 -1182.62 GPRESSAVG: 446600 672.116 -97.2407 9.07699 -100.791 549.958 -9.10096 -10.3633 0.325481 -1185.9 ENERGY: 446600 6398.1131 12175.8000 5044.9788 251.2336 -113517.8650 1116.1600 0.8980 0.0000 35155.5347 -53375.1468 308.0109 -88530.6816 -53184.3859 308.9078 -12411.3878 -68.8362 455172.5368 14.4348 12.0574 SMD 446700 -11.8152 -13.0907 4.39782 0 0 -242.261 PRESSURE: 446700 -12672.1 -12.7472 -18.669 -12.7472 -11329.2 129.974 -15.2034 146.411 -14076.9 GPRESSURE: 446700 -242.845 95.2716 15.2399 139.715 504.138 5.07548 38.0205 89.7107 -1775.84 PRESSAVG: 446700 566.1 -27.3344 -39.7825 -27.3344 617.564 64.3699 -41.4698 78.1852 -1244.05 GPRESSAVG: 446700 571.075 -34.8222 -48.7208 -21.2453 621.892 66.7345 -32.2627 66.0693 -1248.87 ENERGY: 446700 6492.7332 12246.2837 5042.1628 249.1444 -113554.7139 1224.0931 1.5330 0.0000 34908.9456 -53389.8180 305.8505 -88298.7637 -53204.7654 307.7799 -12692.7174 -504.8492 456495.5110 -20.1277 -18.6333 SMD 446800 -11.7654 -13.1946 4.21251 0 0 -229.455 PRESSURE: 446800 -11783.6 -501.697 29.1374 -501.697 -11323.3 130.293 31.4249 136.916 -13439 GPRESSURE: 446800 491.174 -248.602 -10.2521 -326.445 937.822 58.9206 47.1719 114.436 -1000.35 PRESSAVG: 446800 600.749 -151.299 -89.8884 -151.299 628.509 58.9539 -86.9203 70.731 -1247.26 GPRESSAVG: 446800 607.046 -146.536 -95.4815 -162.338 619.848 47.8869 -77.4222 65.6874 -1236.83 ENERGY: 446800 6443.3059 12144.0428 5126.6345 254.8397 -113810.5373 1444.3426 1.1457 0.0000 35074.3150 -53321.9110 307.2993 -88396.2259 -53134.6840 308.2099 -12181.9714 142.8827 454774.1611 -6.0020 -3.3118 SMD 446900 -11.9593 -13.2681 4.71766 0 0 -264.622 PRESSURE: 446900 -11765.2 -18.7149 133.345 -18.7149 -11758.1 -99.3987 125.069 -101.019 -13543.9 GPRESSURE: 446900 446.35 -16.1662 68.2899 -200.495 704.212 9.2841 189.927 -44.8528 -1325.74 PRESSAVG: 446900 562.32 -184.321 59.1372 -184.321 625.367 96.7703 54.7415 101.532 -1181.27 GPRESSAVG: 446900 551.472 -179.572 52.4132 -183.162 633.889 98.9311 52.8486 110.068 -1181.51 ENERGY: 446900 6319.6190 12180.3673 5013.2907 259.6730 -113455.6733 1114.2476 0.9254 0.0000 35192.6895 -53374.8608 308.3365 -88567.5503 -53181.8188 308.0156 -12355.7108 -58.3912 455989.7185 2.1389 1.2843 SMD 447000 -11.949 -12.7872 4.66507 0 0 -261.037 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 447000 -12117.8 -308.394 -131.398 -308.394 -11765.1 48.7981 -139.253 55.4547 -13068.6 GPRESSURE: 447000 509.456 -208.147 -89.5826 -97.0986 595.241 162.327 110.908 189.039 -915.16 PRESSAVG: 447000 607.746 -99.9932 -60.3093 -99.9932 586.512 61.983 -70.0657 62.3765 -1226.05 GPRESSAVG: 447000 607.042 -117.516 -46.0541 -94.2388 593.377 69.5752 -72.1596 65.0345 -1227.65 TIMING: 447000 CPU: 10380, 0.0234452/step Wall: 10380, 0.0234452/step, 36.1642 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 447000 6393.1705 12222.0774 5104.7448 250.8715 -113740.3299 1404.6525 1.3857 0.0000 34954.9829 -53408.4445 306.2538 -88363.4274 -53224.9905 308.0158 -12317.1556 63.1790 454615.4916 -10.5966 -9.0753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 447000 WRITING COORDINATES TO DCD FILE AT STEP 447000 WRITING COORDINATES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART VELOCITIES SMD 447100 -11.9326 -12.5931 4.47907 0 0 -248.184 PRESSURE: 447100 -12467 -265.887 46.2732 -265.887 -11690.2 -14.7564 34.6777 -10.6011 -13650.5 GPRESSURE: 447100 82.2055 -103.615 92.9406 -174.896 357.814 -7.8336 99.9268 134.348 -1469 PRESSAVG: 447100 636.556 -168.706 24.5671 -168.706 569.527 66.8662 18.438 70.6257 -1208.43 GPRESSAVG: 447100 640.853 -153.601 17.8611 -169.911 556.219 66.9464 22.4381 67.1498 -1215.59 ENERGY: 447100 6349.9741 12203.1194 5030.6951 228.7988 -113376.7791 1052.8265 1.9555 0.0000 35020.6742 -53488.7355 306.8294 -88509.4096 -53305.3939 307.4438 -12602.5712 -342.9932 454873.6213 -0.7819 -6.1729 SMD 447200 -11.8397 -12.8287 4.47124 0 0 -247.71 PRESSURE: 447200 -11779.7 31.528 -95.8622 31.528 -11360.2 35.3105 -117.873 45.8112 -13152 GPRESSURE: 447200 682.181 9.86295 -192.633 -10.696 712.436 193.697 -59.0968 144.995 -814.917 PRESSAVG: 447200 686.741 -92.3633 45.702 -92.3633 536.099 77.8203 29.9885 88.3198 -1220.21 GPRESSAVG: 447200 682.36 -91.9361 51.6728 -86.6335 529.255 79.2721 16.4762 87.6498 -1207.93 ENERGY: 447200 6365.5588 12160.8527 5038.9570 255.9550 -113625.0433 1148.5704 2.2011 0.0000 35091.4191 -53561.5292 307.4492 -88652.9484 -53378.1771 307.7015 -12097.2968 193.2335 454248.9485 0.8763 1.2281 SMD 447300 -11.9947 -12.7638 4.6753 0 0 -261.957 PRESSURE: 447300 -11373.6 -102.636 124.013 -102.636 -10910.7 -355.712 111.516 -347.343 -12916.8 GPRESSURE: 447300 996.793 -344.159 40.1521 -254.348 1100.84 -109.137 131.29 -294.216 -712.29 PRESSAVG: 447300 689.172 -147.443 22.8664 -147.443 566.203 -143.43 7.46215 -137.739 -1158.89 GPRESSAVG: 447300 693.512 -149.194 14.3942 -160.147 576.029 -150.414 18.5329 -137.615 -1169.53 ENERGY: 447300 6419.3202 12262.7264 5031.8611 248.4816 -114147.8590 1404.1732 1.2358 0.0000 35171.7766 -53608.2841 308.1532 -88780.0606 -53427.8451 308.3451 -11733.6861 461.7818 454011.4236 32.1604 33.3372 SMD 447400 -11.9362 -12.8728 4.45537 0 0 -246.746 PRESSURE: 447400 -11850.4 125.801 386.448 125.801 -12412.7 -364.586 380.956 -356.272 -13336.2 GPRESSURE: 447400 389.317 26.8972 243.109 125.295 -211.561 -344.024 147.826 -112.86 -1074 PRESSAVG: 447400 557.984 -118.099 15.29 -118.099 543.604 -50.1825 7.63188 -42.9844 -1146.2 GPRESSAVG: 447400 558.92 -114.035 29.1311 -121.033 544.643 -43.9695 -5.7356 -52.4801 -1134.62 ENERGY: 447400 6376.3674 12184.1357 5072.5541 249.2972 -113321.3343 1025.6971 1.1935 0.0000 34939.2966 -53472.7927 306.1164 -88412.0893 -53295.5719 308.0217 -12533.1210 -298.7474 455662.1365 -14.8697 -10.3508 SMD 447500 -11.7431 -13.3081 4.72784 0 0 -265.746 PRESSURE: 447500 -12035.2 42.0195 46.5714 42.0195 -12358.7 -661.453 43.5508 -657.857 -13697.4 GPRESSURE: 447500 206.668 -17.4844 -89.5285 157.402 2.46459 -555.62 -31.3435 -487.542 -1304.25 PRESSAVG: 447500 568.084 -90.4985 55.4241 -90.4985 530.895 -105.549 50.287 -102.084 -1129.3 GPRESSAVG: 447500 565.399 -101.572 40.8093 -79.4863 526.623 -105.166 52.9567 -88.5311 -1137 ENERGY: 447500 6514.9606 12145.2641 5048.4894 244.9438 -113595.3863 1160.9933 0.3864 0.0000 35062.1323 -53418.2165 307.1926 -88480.3488 -53237.3243 307.3276 -12697.1027 -365.0376 455961.7203 -10.1060 -14.9932 SMD 447600 -11.8145 -13.1265 4.48618 0 0 -249.026 PRESSURE: 447600 -12410.5 -39.013 23.7833 -39.013 -11925 -422.706 19.7587 -425.702 -13674.9 GPRESSURE: 447600 242.154 -94.2074 -90.2849 25.3187 649.491 -231.133 -23.2216 -291.865 -1393.24 PRESSAVG: 447600 566.144 13.3216 143.426 13.3216 581.9 -81.9302 140.875 -81.6452 -1091.11 GPRESSAVG: 447600 572.573 15.786 144.333 8.18329 577.979 -80.4478 151.226 -80.3269 -1094.94 ENERGY: 447600 6392.5328 12171.5128 5081.9628 234.7295 -113864.9124 1306.1493 0.2469 0.0000 35244.2425 -53433.5357 308.7881 -88677.7781 -53249.0035 307.9261 -12670.1060 -167.1996 455077.3216 18.9772 18.5374 SMD 447700 -11.8156 -12.9389 4.10776 0 0 -222.803 PRESSURE: 447700 -12184.4 40.3941 -315.091 40.3941 -11451.8 -107.155 -317.773 -109.597 -12933.8 GPRESSURE: 447700 325.927 212.87 -192.051 92.7485 711.548 55.2115 -237.727 72.9085 -922.45 PRESSAVG: 447700 603.839 -124.421 65.9193 -124.421 595.999 -34.6568 61.6471 -38.5647 -1183.76 GPRESSAVG: 447700 596.349 -125.746 69.8202 -109.485 594.33 -39.4169 65.5021 -48.9155 -1179.11 ENERGY: 447700 6327.3335 12174.0766 5066.8870 255.1484 -113563.8529 1366.7614 0.4068 0.0000 34931.3837 -53441.8556 306.0471 -88373.2392 -53257.8307 307.9300 -12190.0216 38.3420 456069.8178 5.3594 3.8577 SMD 447800 -11.402 -12.9051 4.22003 0 0 -230.673 PRESSURE: 447800 -11583.3 28.5028 178.187 28.5028 -11173.5 97.0709 168.818 103.863 -13201.8 GPRESSURE: 447800 653.49 0.819803 186.679 65.5636 755.608 -41.3451 55.5951 -26.5565 -1105.69 PRESSAVG: 447800 602.121 58.6158 74.2152 58.6158 610.449 -112.232 68.6228 -109.806 -1201.96 GPRESSAVG: 447800 597.225 63.3923 78.9733 44.8105 615.328 -113.576 56.5315 -115.208 -1207.84 ENERGY: 447800 6324.1657 12136.4152 5046.3776 244.7316 -113671.4055 1138.1250 0.6728 0.0000 35231.4336 -53549.4839 308.6759 -88780.9175 -53359.1447 307.8127 -11986.1986 101.1366 456438.3951 3.5353 1.5715 SMD 447900 -11.5515 -12.5296 4.71657 0 0 -265.241 PRESSURE: 447900 -12076.9 340.426 -188.407 340.426 -11332.5 -203.471 -208.683 -204.635 -13599.9 GPRESSURE: 447900 77.6907 78.4563 -171.137 203.077 400.91 -189.983 -158.639 -332.359 -1620.14 PRESSAVG: 447900 614.413 26.2602 -3.76215 26.2602 622.012 -22.0862 -17.8398 -16.776 -1124.48 GPRESSAVG: 447900 616.357 19.5598 -6.14844 22.9822 624.366 -18.3668 -8.45032 -18.2682 -1126.54 ENERGY: 447900 6381.1736 12199.2717 5084.4465 262.5270 -113614.4459 1205.9405 1.7669 0.0000 34924.8723 -53554.4473 305.9900 -88479.3196 -53366.1990 307.2760 -12336.4402 -380.5141 456939.8604 37.3138 38.0610 SMD 448000 -11.7086 -12.355 5.05115 0 0 -288.557 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 448000 -11624.6 276.083 -13.9532 276.083 -10914.7 -240.923 -39.2969 -245.192 -13675.1 GPRESSURE: 448000 730.548 29.1292 -10.0806 -100.792 623.508 -245.807 11.7543 -278.598 -1507.15 PRESSAVG: 448000 574.047 25.1593 91.8682 25.1593 566.916 -50.1187 69.9103 -50.9 -1180.87 GPRESSAVG: 448000 573.589 21.7495 88.7998 32.1738 564.491 -53.8595 67.8916 -46.5229 -1165.59 TIMING: 448000 CPU: 10403.3, 0.0232461/step Wall: 10403.3, 0.0232461/step, 35.8506 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 448000 6357.5748 12224.4385 5077.2201 242.1896 -113741.4862 1174.8250 2.8746 0.0000 35106.3998 -53555.9638 307.5804 -88662.3635 -53373.7576 307.1599 -12071.4942 -51.0323 456190.7717 -13.3014 -9.1711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 448000 WRITING COORDINATES TO DCD FILE AT STEP 448000 WRITING COORDINATES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART VELOCITIES SMD 448100 -11.5676 -12.0387 4.36581 0 0 -241.01 PRESSURE: 448100 -11544.7 19.747 -39.1571 19.747 -11449.1 -52.8803 -54.64 -60.1676 -13782.3 GPRESSURE: 448100 631.037 -138.222 -95.3449 -96.9507 602.474 -5.9395 -78.0007 -18.4938 -1340.64 PRESSAVG: 448100 661.469 -80.1451 12.5705 -80.1451 531.902 -2.03158 -7.54142 -9.69876 -1183.15 GPRESSAVG: 448100 663.947 -72.2591 14.9343 -83.7701 532.81 5.2444 -18.2717 -6.30326 -1185.81 ENERGY: 448100 6339.5071 12173.6780 5074.6727 256.8788 -113350.1616 1032.4120 1.5194 0.0000 35036.4194 -53435.0743 306.9673 -88471.4937 -53251.1083 307.4165 -12258.7133 -35.7085 456212.1698 3.4087 3.6496 SMD 448200 -11.5479 -12.5205 4.2152 0 0 -230.615 PRESSURE: 448200 -11442.7 307.992 87.5266 307.992 -11953.1 -14.5901 69.9593 -18.7811 -13737.3 GPRESSURE: 448200 701.335 -12.2047 17.2763 23.9458 475.745 65.5603 39.7734 145.23 -1359.61 PRESSAVG: 448200 721.017 -27.5984 51.3066 -27.5984 559.979 -26.4826 34.8399 -34.6628 -1214.79 GPRESSAVG: 448200 715.137 -36.3957 51.9752 -36.4552 564.581 -24.307 46.2553 -43.7879 -1221.66 ENERGY: 448200 6371.0501 12174.0985 5029.6654 232.6276 -113585.6622 1163.8130 1.9167 0.0000 35157.2819 -53455.2091 308.0262 -88612.4909 -53268.5622 307.7842 -12377.7092 -60.8448 455813.8116 22.0688 19.3537 LDB: ============= START OF LOAD BALANCING ============== 10452.4 LDB: ============== END OF LOAD BALANCING =============== 10452.4 SMD 448300 -11.6663 -12.7166 4.48747 0 0 -249.601 PRESSURE: 448300 -12028 0.0699657 137.043 0.0699657 -11586.1 -340.269 120.636 -335.456 -14638.8 GPRESSURE: 448300 271.405 -231.941 24.4579 -164.199 664.057 -273.672 -6.95279 -128.035 -2103.86 PRESSAVG: 448300 591.442 -21.0158 217.178 -21.0158 627.775 -107.717 197.678 -107.747 -1387.24 GPRESSAVG: 448300 592.435 -12.6598 210.954 -15.4178 630.912 -118.413 197.867 -91.2736 -1388.75 ENERGY: 448300 6470.4473 12144.5078 5019.1713 247.0447 -113567.7840 1043.3700 1.7797 0.0000 35105.1738 -53536.2893 307.5697 -88641.4631 -53349.0135 306.9620 -12750.9818 -389.4645 457963.3198 -56.0070 -55.1329 LDB: ============= START OF LOAD BALANCING ============== 10454.7 LDB: TIME 10454.7 LOAD: AVG 1.53908 MAX 1.5754 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25487 LDB: TIME 10454.7 LOAD: AVG 1.53908 MAX 1.5754 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25487 LDB: ============== END OF LOAD BALANCING =============== 10454.7 SMD 448400 -11.8215 -12.5494 4.27255 0 0 -234.738 PRESSURE: 448400 -11494.8 398.062 204.56 398.062 -11049.4 -167.19 191.545 -164.937 -13518 GPRESSURE: 448400 645.942 148.501 -15.2672 116.27 959.593 -290.483 59.3497 -192.435 -1133.91 PRESSAVG: 448400 742.208 -84.9086 140.494 -84.9086 688.782 -115.398 125.114 -109.606 -1348.26 GPRESSAVG: 448400 748.568 -89.8812 146.182 -80.1173 673.477 -113.699 115.563 -113.376 -1353.18 ENERGY: 448400 6412.0243 12197.6790 5025.0528 234.5101 -113618.3747 1302.0223 1.7150 0.0000 34807.0235 -53638.3477 304.9575 -88445.3712 -53455.9744 306.9889 -12020.7235 157.2093 456832.9163 27.5764 22.9534 SMD 448500 -11.8923 -12.701 4.22501 0 0 -231.504 PRESSURE: 448500 -11401.4 83.318 84.3955 83.318 -11289.9 -342.666 67.9129 -349.654 -13252 GPRESSURE: 448500 960.274 -97.705 31.6364 68.1073 890.115 -156.199 183.007 -119.891 -1032.98 PRESSAVG: 448500 639.584 -99.0319 213.55 -99.0319 602.24 -66.0617 201.967 -66.6022 -1271.14 GPRESSAVG: 448500 637.057 -90.5673 216.078 -107.125 615.598 -66.7467 209.558 -64.1375 -1265.6 ENERGY: 448500 6399.7402 12165.2033 5015.6340 250.8649 -113681.7781 1375.3047 3.1648 0.0000 34912.9500 -53558.9162 305.8856 -88471.8662 -53376.9594 305.8294 -11981.0806 272.4708 457197.9534 -9.7705 -4.3163 SMD 448600 -12.0099 -12.7127 4.43715 0 0 -246.314 PRESSURE: 448600 -11286.9 97.4967 90.0585 97.4967 -11735.2 -563.776 63.9662 -560.168 -13141.5 GPRESSURE: 448600 849.995 -8.40171 210.212 48.8093 415.58 -333.023 193.257 -191 -1146.42 PRESSAVG: 448600 639.417 -10.0036 112.803 -10.0036 602.941 -151.386 89.052 -153.354 -1238.85 GPRESSAVG: 448600 639.562 -11.0375 109.032 -5.78959 605.068 -146.729 87.1767 -151.239 -1236.78 ENERGY: 448600 6374.8357 12161.3447 5048.7754 243.8128 -113799.4969 1212.6216 3.0714 0.0000 35119.6471 -53635.3881 307.6965 -88755.0352 -53448.1291 306.7650 -12054.5395 39.7191 456330.0609 1.1691 2.6173 SMD 448700 -11.7293 -12.7544 4.54413 0 0 -253.816 PRESSURE: 448700 -12076.3 60.8621 92.2663 60.8621 -11571.1 -321.089 64.1719 -316.184 -13648.5 GPRESSURE: 448700 12.6867 -64.5079 -68.5416 80.8724 214.256 -72.4493 -29.5514 -273.447 -1621.87 PRESSAVG: 448700 634.435 0.417785 122.156 0.417785 576.578 -201.946 92.0373 -198.068 -1204.65 GPRESSAVG: 448700 636.882 -1.30993 120.796 4.69475 563.038 -206.293 86.1245 -208.639 -1190.88 ENERGY: 448700 6332.3033 12174.8966 4963.7186 242.7158 -113352.9163 988.2276 3.3520 0.0000 35039.8173 -53607.8851 306.9971 -88647.7024 -53420.8694 307.0553 -12431.9545 -464.9757 456545.1546 2.1195 3.0144 SMD 448800 -11.6289 -12.9728 4.31408 0 0 -237.901 PRESSURE: 448800 -12117.8 -158.624 232.636 -158.624 -10833.1 -35.6946 209.846 -31.2272 -12965.1 GPRESSURE: 448800 574.779 -77.403 131.743 -117.977 869.211 42.1934 -5.27943 112.625 -936.648 PRESSAVG: 448800 504.772 -2.51891 32.8853 -2.51891 644.772 -175.683 7.19017 -170.095 -1148.59 GPRESSAVG: 448800 516.157 -0.399288 29.2481 2.47223 651.074 -171.751 14.1243 -163.687 -1149.88 ENERGY: 448800 6345.0328 12138.8213 5033.3470 230.7555 -113647.3675 1311.6953 2.4608 0.0000 34995.5503 -53589.7045 306.6092 -88585.2549 -53404.9536 306.7594 -11972.0089 169.1138 454888.5050 0.3181 5.7840 SMD 448900 -12.2011 -13.0039 4.09255 0 0 -222.579 PRESSURE: 448900 -12556.6 464.266 263.2 464.266 -11842.8 -15.2225 234.274 -15.2189 -13370.2 GPRESSURE: 448900 159.81 95.1211 225.724 261.028 561.117 166.025 119.82 78.962 -1200.99 PRESSAVG: 448900 435.399 -4.6194 142.133 -4.6194 740.141 -99.9925 117.536 -96.1838 -1135.16 GPRESSAVG: 448900 437.717 -15.5347 142.158 -2.85852 740.669 -98.8096 119.871 -103.47 -1145.01 ENERGY: 448900 6425.7409 12103.5021 5041.0471 221.3947 -113478.4016 1224.9666 4.1442 0.0000 34951.3815 -53506.2243 306.2223 -88457.6059 -53320.9155 306.4954 -12589.8518 -160.0215 456007.2502 13.4614 11.1268 SMD 449000 -12.3245 -12.9374 4.15026 0 0 -226.659 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 449000 -11539.5 113.268 98.7067 113.268 -11779.8 10.2501 71.5156 13.1739 -13552.9 GPRESSURE: 449000 1040.11 -107.392 -11.8788 66.8222 706.229 83.5037 -21.1164 217.39 -1182.5 PRESSAVG: 449000 578.84 143.776 31.7063 143.776 585.132 -150.69 1.97494 -151.197 -1224.52 GPRESSAVG: 449000 567.259 144.713 30.5261 138.64 582.563 -150.651 -3.19053 -151.14 -1228.94 TIMING: 449000 CPU: 10426.7, 0.0233897/step Wall: 10426.7, 0.0233897/step, 36.0657 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 449000 6518.2530 12155.9020 4967.1800 221.2813 -113525.4467 1331.4041 2.5931 0.0000 34845.4682 -53483.3650 305.2943 -88328.8333 -53305.8943 306.7482 -12290.7378 187.9465 455573.5026 -20.1814 -26.3722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 449000 WRITING COORDINATES TO DCD FILE AT STEP 449000 WRITING COORDINATES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART VELOCITIES SMD 449100 -12.4761 -13.1887 4.27524 0 0 -235.412 PRESSURE: 449100 -12305.2 87.4885 577.318 87.4885 -11736.7 -51.3899 564.417 -49.0353 -13359.1 GPRESSURE: 449100 221.453 282.5 420.795 156.16 429.345 -2.31728 297.427 90.7087 -1053.83 PRESSAVG: 449100 521.66 82.5888 92.3943 82.5888 673.437 -122.571 72.8321 -117.598 -1080.01 GPRESSAVG: 449100 515.172 85.945 104.103 90.0808 683.831 -118.582 70.9859 -112.518 -1074.98 ENERGY: 449100 6357.8147 12086.9466 5000.2574 252.8341 -113308.1711 1109.3853 1.8628 0.0000 35020.9485 -53478.1216 306.8318 -88499.0701 -53291.5465 307.3759 -12467.0374 -134.3429 456128.2668 38.3625 41.3422 SMD 449200 -12.2814 -13.0321 4.46728 0 0 -248.824 PRESSURE: 449200 -11698.8 60.0943 74.7369 60.0943 -11469.5 190.369 63.8693 202.95 -13656.7 GPRESSURE: 449200 677.991 64.9745 158.981 134.515 557.257 93.3994 152.136 -51.0771 -1101.02 PRESSAVG: 449200 458.699 120.216 202.562 120.216 593.705 -175.498 192.451 -169.61 -1177.1 GPRESSAVG: 449200 461.555 127.47 198.303 109.067 584.038 -170.616 189.066 -172.663 -1177.68 ENERGY: 449200 6321.2015 12106.8631 4935.3887 281.3418 -113528.2248 1341.4496 2.1195 0.0000 35075.8207 -53464.0398 307.3125 -88539.8605 -53275.3179 307.4322 -12275.0027 44.7420 456185.9245 -41.5644 -44.0292 SMD 449300 -12.3093 -12.4989 4.54969 0 0 -254.619 PRESSURE: 449300 -11767.4 301.005 399.931 301.005 -11515.1 8.69779 389.469 11.2067 -13345.9 GPRESSURE: 449300 571.388 109.953 329.988 273.023 692.522 -24.8401 345.352 -140.061 -1109.79 PRESSAVG: 449300 525.134 176.248 121.736 176.248 693.181 -48.2155 112.263 -43.0051 -1182.95 GPRESSAVG: 449300 524.73 168.683 121.356 177.17 692.668 -55.0605 118.586 -46.7906 -1186.82 ENERGY: 449300 6286.2342 12087.8253 5033.1945 247.3624 -113619.3316 1341.3944 1.4749 0.0000 35088.5070 -53533.3390 307.4237 -88621.8460 -53352.3095 307.6063 -12209.4640 51.3747 456155.9330 11.7878 10.1937 SMD 449400 -12.0469 -12.356 4.45041 0 0 -247.791 PRESSURE: 449400 -11147.5 112.42 300.166 112.42 -11114.1 -193.746 283.84 -195.856 -13208.4 GPRESSURE: 449400 1060.26 131.185 203.034 -5.95274 989.49 -238.654 296.824 20.475 -1187.03 PRESSAVG: 449400 558.006 107.344 150.153 107.344 662.862 -38.221 135.948 -36.6016 -1292.86 GPRESSAVG: 449400 559.117 106.457 145.143 110.372 656.214 -40.5141 128.009 -44.802 -1290.79 ENERGY: 449400 6256.3167 12193.7004 5055.0715 263.7517 -113742.3225 1398.6521 1.8388 0.0000 35126.4361 -53446.5551 307.7560 -88572.9912 -53259.4364 307.4047 -11823.3392 287.5714 455756.7641 -23.9986 -25.1524 SMD 449500 -11.6694 -12.2897 4.65774 0 0 -262.265 PRESSURE: 449500 -11925.3 4.11006 324.977 4.11006 -11594.5 -45.3055 302.514 -44.6354 -13376.6 GPRESSURE: 449500 318.54 142.375 205.631 143.363 445.927 129.587 332.673 272.913 -1170.3 PRESSAVG: 449500 549.226 58.9509 153.081 58.9509 629.779 19.6753 131.65 20.3553 -1167.18 GPRESSAVG: 449500 538.259 62.5395 146.117 49.9621 642.762 12.4839 134.192 39.8354 -1171.63 ENERGY: 449500 6399.5901 12127.0761 5029.8095 233.4305 -113742.2033 1164.2046 2.6398 0.0000 35408.8882 -53376.5646 310.2307 -88785.4527 -53188.1614 308.6763 -12298.7737 -135.2790 455473.9654 3.9405 3.1293 SMD 449600 -11.6234 -12.4883 4.27257 0 0 -235.573 PRESSURE: 449600 -11560.7 -21.2642 450.6 -21.2642 -11167.8 -283.239 428.255 -282.29 -13519.7 GPRESSURE: 449600 548.645 -12.4717 139.814 70.0986 790.998 109.684 369.355 -43.4356 -1141.57 PRESSAVG: 449600 500.481 21.2145 157.297 21.2145 697.314 -45.1781 134.551 -44.3016 -1170.01 GPRESSAVG: 449600 505.767 27.1456 159.649 25.2789 691.93 -29.6565 146.083 -54.012 -1164.16 ENERGY: 449600 6361.5460 12228.5485 5029.3632 242.6736 -113385.6790 1246.2105 2.5684 0.0000 34988.1272 -53286.6415 306.5442 -88274.7688 -53097.6187 308.1862 -12082.7313 66.0233 455923.7602 9.2626 11.1803 SMD 449700 -11.7792 -12.5187 4.51494 0 0 -252.483 PRESSURE: 449700 -11504.1 83.3643 53.457 83.3643 -11377.3 -121.415 36.1149 -121.802 -13249 GPRESSURE: 449700 671.566 -13.6293 25.5527 45.2825 615.601 -30.0071 -31.2995 84.3329 -997.834 PRESSAVG: 449700 600.262 59.7469 166.31 59.7469 641.164 -18.3151 147.534 -21.9355 -1221.67 GPRESSAVG: 449700 602.308 60.8652 178.856 47.9639 638.731 -28.312 137.892 -27.8773 -1220.41 ENERGY: 449700 6441.1369 12204.5832 5072.3557 249.8253 -113600.1168 1261.5883 3.6628 0.0000 35175.0724 -53191.8921 308.1821 -88366.9645 -53010.8490 309.1533 -12043.4567 96.4442 456385.1697 6.5862 6.8763 SMD 449800 -11.6205 -13.0651 4.49683 0 0 -251.293 PRESSURE: 449800 -12037.9 445.367 114.616 445.367 -11907.7 -105.237 100.856 -96.5167 -13374.5 GPRESSURE: 449800 98.1677 310.795 -62.1489 162.449 345.856 -87.6773 90.6409 108.799 -1262.74 PRESSAVG: 449800 508.513 115.98 93.0444 115.98 729.902 7.29655 75.0914 12.6528 -1195.99 GPRESSAVG: 449800 521.842 97.7855 85.2862 125.862 733.781 3.49134 82.984 28.7444 -1201.77 ENERGY: 449800 6490.2338 12117.1992 5035.4387 242.4961 -113645.5632 1197.4925 3.0474 0.0000 35390.6393 -53169.0163 310.0708 -88559.6556 -52976.0218 309.4163 -12440.0235 -272.9066 456930.5680 14.1423 17.9525 SMD 449900 -11.6048 -13.1274 4.67306 0 0 -263.608 PRESSURE: 449900 -11599.2 272.773 295.584 272.773 -11633.7 -29.99 278.076 -27.3878 -13865.5 GPRESSURE: 449900 532.788 112.001 209.981 132.924 317.59 206.868 86.9298 78.8884 -1500.06 PRESSAVG: 449900 498.358 118.521 40.1789 118.521 671.288 85.1202 25.2094 92.8204 -1203.85 GPRESSAVG: 449900 490.022 123.567 44.0253 128.924 671.774 98.9189 24.298 81.2954 -1203.14 ENERGY: 449900 6367.3121 12147.9589 5045.5313 258.8957 -113409.0335 1245.1048 3.2018 0.0000 35127.1049 -53213.9241 307.7618 -88341.0290 -53028.3150 308.7923 -12366.0991 -216.5610 457628.6897 -11.4011 -13.7812 SMDTITLE: TS CURRENT_POSITION FORCE SMD 450000 -12.0546 -12.3238 4.54608 0 0 -254.854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 450000 -11564.6 28.9172 70.8902 28.9172 -10819.6 -103.69 56.9635 -106.091 -12956.1 GPRESSURE: 450000 531.256 -89.5495 -90.2114 -152.919 1148.81 -239.673 -10.1692 -74.6217 -924.833 PRESSAVG: 450000 519.933 77.0888 181.305 77.0888 671.95 26.5272 164.959 28.6925 -1188.86 GPRESSAVG: 450000 519.797 73.3484 181.638 69.1621 669.836 14.1694 159.875 36.9595 -1179.96 TIMING: 450000 CPU: 10450, 0.0233317/step Wall: 10450, 0.0233317/step, 35.9698 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450000 6386.3518 12194.1764 5014.2116 252.5709 -113714.2678 1522.3606 1.3837 0.0000 34999.5826 -53343.6302 306.6446 -88343.2127 -53160.0247 307.9685 -11780.0882 251.7443 456789.4656 1.0090 3.2229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING COORDINATES TO DCD FILE AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES SMD 450100 -12.1014 -12.2422 4.16584 0 0 -228.506 PRESSURE: 450100 -11854.8 309.943 65.3481 309.943 -11519.7 -197.095 50.619 -190.358 -13045.9 GPRESSURE: 450100 726.08 10.0509 81.2003 27.5882 676.052 64.6583 35.9061 22.4086 -1105.69 PRESSAVG: 450100 652.958 30.5511 61.2879 30.5511 556.698 9.50888 46.6705 9.04895 -1128.36 GPRESSAVG: 450100 663.156 35.8449 48.7808 34.1759 548.3 13.7402 46.075 -1.47672 -1130.92 ENERGY: 450100 6315.1237 12138.9877 5045.2020 235.5985 -113285.5729 1170.6140 2.4006 0.0000 35085.1748 -53292.4716 307.3945 -88377.6464 -53107.6353 308.0584 -12140.1188 98.8131 458128.1126 27.0975 26.8459 SMD 450200 -12.0532 -12.664 4.19364 0 0 -230.506 PRESSURE: 450200 -12017.9 321.55 256.096 321.55 -11451.8 -228.223 240.289 -224.067 -12436.5 GPRESSURE: 450200 712.195 259.288 102.426 69.2994 840.079 28.8638 84.4657 -71.8368 -468.815 PRESSAVG: 450200 467.708 51.1283 150.162 51.1283 513.51 -0.153468 134.574 7.5485 -1029.69 GPRESSAVG: 450200 452.428 52.2447 164.989 51.1382 524.025 0.76916 135.455 10.2693 -1030.91 ENERGY: 450200 6342.5629 12186.0854 5078.9620 233.6110 -113447.8205 1245.7887 2.2216 0.0000 35102.8955 -53255.6935 307.5497 -88358.5889 -53074.8972 307.6794 -11968.7163 361.1531 456899.0623 -16.1579 -18.1513 SMD 450300 -12.4208 -12.8926 4.16523 0 0 -228.602 PRESSURE: 450300 -11962.8 30.2697 395.023 30.2697 -11907.5 10.0697 382.441 5.03457 -12678.4 GPRESSURE: 450300 273.476 95.8208 370.987 -94.4711 248.234 62.6521 343.646 -14.8805 -961.325 PRESSAVG: 450300 521.005 56.5703 313.081 56.5703 653.951 7.47712 298.117 10.3869 -1078.25 GPRESSAVG: 450300 525.768 54.9746 313.572 57.6613 654.457 4.12031 296.403 22.5827 -1092.41 ENERGY: 450300 6362.7337 12136.7159 5016.3367 244.4590 -113349.0803 1124.4873 1.6135 0.0000 35172.0072 -53290.7270 308.1553 -88462.7342 -53096.6281 307.9363 -12182.9257 -146.5383 456327.0773 32.2353 29.2706 SMD 450400 -12.3846 -13.1488 4.14851 0 0 -227.509 PRESSURE: 450400 -12061 174.957 221.533 174.957 -12415.3 -173.967 208.379 -179.391 -13546.8 GPRESSURE: 450400 218.775 116.762 86.1288 -3.14597 135.906 -185.957 11.2982 -189.18 -1174.53 PRESSAVG: 450400 637.971 63.6548 116.405 63.6548 526.181 80.5147 105.994 75.7295 -1185.79 GPRESSAVG: 450400 634.937 72.9442 113.561 60.8855 523.16 87.6173 97.9377 63.9072 -1174.21 ENERGY: 450400 6404.6869 12099.8437 5043.1667 249.3617 -113238.0912 1097.8693 1.6186 0.0000 35119.3100 -53222.2344 307.6936 -88341.5444 -53032.1139 308.1042 -12674.3627 -273.2831 456191.6425 -7.2113 -5.3713 SMD 450500 -12.5128 -12.9069 4.06146 0 0 -221.531 PRESSURE: 450500 -11331.4 290.564 -0.710426 290.564 -11430.7 72.2239 -17.415 70.3945 -13096.7 GPRESSURE: 450500 929.141 -83.478 -79.9268 154.363 709.528 73.6515 82.1082 26.5389 -815.755 PRESSAVG: 450500 540.952 55.9643 121.958 55.9643 713.736 42.3184 108.622 41.3903 -1258.03 GPRESSAVG: 450500 541.217 55.7925 119.355 48.3731 717.066 42.1555 114.629 41.4685 -1262.3 ENERGY: 450500 6354.1805 12245.4605 5044.0048 242.6272 -113497.5333 1292.9109 1.9163 0.0000 35138.0668 -53178.3663 307.8579 -88316.4331 -52991.4322 307.8447 -11952.9313 274.3047 455331.5234 -1.1125 -1.3387 SMD 450600 -12.3713 -13.2898 4.16693 0 0 -228.929 PRESSURE: 450600 -11463.7 1.22512 478.855 1.22512 -11672.6 185.667 464.65 181.819 -13682 GPRESSURE: 450600 285.155 -75.1833 388.089 -142.564 234.72 33.9981 360.837 0.387414 -1609.6 PRESSAVG: 450600 650.972 24.682 88.1587 24.682 682.97 86.9266 70.685 83.4301 -1331.49 GPRESSAVG: 450600 651.28 21.1699 96.3018 29.7773 677.101 85.6184 81.6012 81.1167 -1331.92 ENERGY: 450600 6415.3994 12054.7250 5076.4152 249.2236 -113330.8316 1185.3887 2.7532 0.0000 35121.2503 -53225.6762 307.7106 -88346.9265 -53039.4098 308.4704 -12272.7648 -363.2399 456816.1358 0.8188 -1.1800 SMD 450700 -12.3974 -12.8851 4.25236 0 0 -234.934 PRESSURE: 450700 -11073.4 -229.233 89.2884 -229.233 -10882.1 -239.18 75.5352 -240.657 -13329.1 GPRESSURE: 450700 744.55 -216.874 4.96758 44.7094 986.623 -240.728 -46.8822 -116.949 -984.556 PRESSAVG: 450700 642.069 -15.697 131.813 -15.697 620.684 3.61275 120.726 3.03525 -1241.24 GPRESSAVG: 450700 642.088 -17.272 121.382 -9.65178 630.544 -13.4155 112.07 17.0834 -1238.45 ENERGY: 450700 6372.4055 12227.9981 5013.2244 271.8950 -113629.2624 1390.0760 2.2437 0.0000 35189.9955 -53161.4241 308.3129 -88351.4196 -52975.4749 308.7186 -11761.5194 248.8724 455467.8796 7.1703 11.3933 SMD 450800 -12.2245 -12.8409 4.28993 0 0 -237.613 PRESSURE: 450800 -11483.8 153.258 92.4189 153.258 -11135.5 -181.286 80.4767 -182.704 -13428.8 GPRESSURE: 450800 516.445 87.2592 120.623 187.907 795.535 -255.576 112.693 -152.985 -1415.1 PRESSAVG: 450800 608.474 43.1265 114.71 43.1265 653.978 -77.4063 100.922 -78.2902 -1298.52 GPRESSAVG: 450800 612.673 38.8909 112.606 35.655 653.22 -65.2722 103.394 -80.7768 -1289.03 ENERGY: 450800 6335.2347 12380.6139 5035.7648 253.0328 -113517.5792 1298.5211 2.9318 0.0000 35143.4221 -53068.0578 307.9048 -88211.4799 -52877.6242 309.0808 -12016.0321 -34.3729 455432.2247 -12.0212 -7.7128 SMD 450900 -12.3197 -12.7433 4.15603 0 0 -228.38 PRESSURE: 450900 -11423.5 60.6959 169.315 60.6959 -12404.8 -215.403 158.623 -221.579 -13237.6 GPRESSURE: 450900 505.589 -5.61116 363.21 -33.6626 341.977 -15.9869 129.367 -247.007 -1254.94 PRESSAVG: 450900 589.867 192.262 119.219 192.262 691.128 -35.402 108.896 -38.7638 -1268.29 GPRESSAVG: 450900 580.068 194.802 126.657 197.251 690.318 -27.1111 106.557 -48.5534 -1276.48 ENERGY: 450900 6457.0092 12062.2493 4997.3364 254.3463 -113064.8477 1007.5943 3.2484 0.0000 35297.9143 -52985.1495 309.2584 -88283.0638 -52800.6578 309.4084 -12355.3048 -135.7918 455807.2653 4.2335 -2.0314 SMD 451000 -12.2736 -12.8569 4.11678 0 0 -225.722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 451000 -11567.6 33.7614 290.057 33.7614 -12402.8 117.8 278.525 115.908 -13617.3 GPRESSURE: 451000 396.506 99.7512 214.317 1.79703 76.1435 52.9564 209.059 77.1146 -1586.16 PRESSAVG: 451000 633.636 63.2469 172.135 63.2469 585.56 -8.12702 163.099 -10.7965 -1249.59 GPRESSAVG: 451000 640.425 57.0593 176.641 66.6031 583.015 -22.0694 156.25 -3.79164 -1250.26 TIMING: 451000 CPU: 10473.5, 0.0234974/step Wall: 10473.5, 0.0234974/step, 36.2186 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 451000 6495.6899 12230.9818 4984.2137 251.6123 -113577.2290 1199.4669 2.5743 0.0000 35403.3961 -53009.2941 310.1825 -88412.6902 -52824.9736 309.3656 -12529.1995 -371.1688 455221.4125 -10.1298 -8.9401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 451000 WRITING COORDINATES TO DCD FILE AT STEP 451000 WRITING COORDINATES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART VELOCITIES SMD 451100 -12.5513 -12.5318 4.13176 0 0 -226.832 PRESSURE: 451100 -11402.4 50.7481 92.2159 50.7481 -11697.2 67.4258 91.4814 64.7144 -13115.5 GPRESSURE: 451100 606.039 167.635 270.223 112.389 481.819 -75.1801 182.137 -3.51024 -1079.59 PRESSAVG: 451100 761.665 68.1087 95.9734 68.1087 529.992 -99.4673 89.344 -102.051 -1220.53 GPRESSAVG: 451100 772.515 70.2279 95.2147 65.7605 533.903 -101.049 92.0673 -102.144 -1222.53 ENERGY: 451100 6402.4627 12260.0429 5088.3621 255.3599 -113439.3945 1130.6319 0.8958 0.0000 35236.1472 -53065.4920 308.7172 -88301.6392 -52880.7347 310.2954 -12071.7053 2.7552 455796.0253 23.7103 27.9623 SMD 451200 -12.1615 -12.2529 3.98118 0 0 -216.44 PRESSURE: 451200 -11242.1 101.057 -281.21 101.057 -11708.3 125.072 -283.393 121.182 -13284.5 GPRESSURE: 451200 829.723 126.975 -10.9106 90.0372 853.514 200.281 -112.252 32.0897 -938.683 PRESSAVG: 451200 716.873 -35.0222 152.502 -35.0222 592.514 -23.9799 150.574 -27.1617 -1284.57 GPRESSAVG: 451200 706.297 -38.7846 145.311 -38.0652 583.463 -17.4147 150.447 -36.5865 -1280.26 ENERGY: 451200 6340.4537 12234.2562 5064.3417 242.5930 -113722.2336 1413.4530 1.7201 0.0000 35220.5147 -53204.9012 308.5802 -88425.4160 -53016.0632 309.3554 -12078.3044 248.1847 454590.6819 8.2713 3.1673 SMD 451300 -11.7835 -12.5775 4.00177 0 0 -217.94 PRESSURE: 451300 -12296 -89.3702 92.9354 -89.3702 -11798.7 -68.5474 90.9566 -79.5187 -13717.1 GPRESSURE: 451300 195.875 -55.5307 77.2058 -108.603 298.525 154.42 224.636 -37.1684 -1327.1 PRESSAVG: 451300 549.002 -73.7007 53.2541 -73.7007 623.716 -38.8001 52.7782 -46.5707 -1109.62 GPRESSAVG: 451300 555.233 -70.5602 61.3496 -68.8015 621.742 -34.4544 59.0798 -33.0538 -1111.22 ENERGY: 451300 6428.1681 12220.8324 5088.2996 250.7264 -113517.9298 1194.2485 1.7439 0.0000 35078.6969 -53255.2141 307.3377 -88333.9109 -53065.1160 308.1853 -12603.9141 -277.5667 455491.6487 21.0336 21.9192 SMD 451400 -11.5016 -12.9537 4.18116 0 0 -230.473 PRESSURE: 451400 -12068.2 -211.643 403.21 -211.643 -11208.9 25.5389 397.893 19.413 -12277.5 GPRESSURE: 451400 455.848 -160.497 169.636 -142.083 760.291 106.761 134.966 -171.284 -701.653 PRESSAVG: 451400 481.021 -47.4438 154.839 -47.4438 557.009 -23.7333 152.057 -31.7912 -1012.7 GPRESSAVG: 451400 481.119 -52.0528 145.638 -51.3257 564.784 -19.1073 147.441 -47.9095 -1018.64 ENERGY: 451400 6248.0884 12211.8800 5066.5766 244.5954 -113536.1311 1240.4621 1.5076 0.0000 35178.2692 -53344.7519 308.2101 -88523.0210 -53159.6130 307.8749 -11851.5381 171.4954 454700.4629 8.4427 9.0879 SMD 451500 -11.4238 -12.8926 4.09419 0 0 -224.5 PRESSURE: 451500 -11960.8 -224.968 4.85067 -224.968 -11702.3 -21.591 3.23443 -34.679 -12721.6 GPRESSURE: 451500 716.254 -191.295 -81.3326 -78.7773 613.732 44.0742 17.312 -203.06 -655.787 PRESSAVG: 451500 508.831 -63.5102 148.98 -63.5102 529.128 -47.5016 145.666 -56.5642 -1042.08 GPRESSAVG: 451500 513.672 -47.4356 153.179 -69.0635 526.952 -47.9866 152.646 -57.3101 -1034.59 ENERGY: 451500 6339.1592 12240.1594 5009.0560 263.5609 -113540.0208 1150.0261 1.5865 0.0000 35263.1851 -53273.2876 308.9541 -88536.4727 -53085.5867 308.2595 -12128.2201 224.7330 454900.8773 -1.3733 2.0102 SMD 451600 -11.5194 -13.109 4.40801 0 0 -246.373 PRESSURE: 451600 -11842.8 -338.247 292.81 -338.247 -12029.8 392.959 291.559 386.742 -13078.3 GPRESSURE: 451600 842.057 -299.85 281.585 -201.009 673.89 290.999 240.102 232.636 -749.178 PRESSAVG: 451600 532.15 -46.6686 180.423 -46.6686 544.624 -6.86848 177.627 -15.6344 -1060.8 GPRESSAVG: 451600 528.73 -51.855 185.482 -45.2992 544.508 -15.1051 179.696 -7.76614 -1061.69 ENERGY: 451600 6373.9793 12245.2694 5048.7747 247.7770 -113692.0473 1269.6110 1.6190 0.0000 35194.6990 -53310.3177 308.3541 -88505.0167 -53128.0101 308.4760 -12316.9644 255.5897 454071.4126 5.3245 3.8492 SMD 451700 -11.9295 -12.7842 4.58387 0 0 -258.661 PRESSURE: 451700 -11787.2 44.4532 179.261 44.4532 -11854.5 317.876 169.182 321.777 -13524 GPRESSURE: 451700 485 93.1779 280.15 -36.5626 594.449 307.104 177.469 20.7625 -1486.71 PRESSAVG: 451700 456.139 -118.772 171.305 -118.772 573.122 18.9998 160.597 18.1491 -982.72 GPRESSAVG: 451700 445.527 -126.329 170.052 -114.861 573.598 22.5431 157.924 17.854 -984.105 ENERGY: 451700 6377.4407 12127.6162 5021.8872 262.3072 -113523.1161 1167.2217 1.8439 0.0000 35158.5681 -53406.2310 308.0375 -88564.7991 -53215.7523 308.3543 -12388.5849 -135.7536 454184.0060 15.5137 11.6734 SMD 451800 -12.122 -12.8231 4.46811 0 0 -250.688 PRESSURE: 451800 -11834.9 -73.4341 168.698 -73.4341 -11984.9 -63.5908 165.652 -56.5248 -13223.2 GPRESSURE: 451800 501.044 -296.002 175.284 144.485 658.358 13.66 348.473 -40.9124 -1337.2 PRESSAVG: 451800 594.052 -131.314 35.1356 -131.314 588.188 -43.7283 30.419 -37.5697 -1141.55 GPRESSAVG: 451800 600.924 -130.732 27.2464 -129.929 578.556 -51.1544 26.3235 -45.2592 -1140.25 ENERGY: 451800 6353.0746 12183.8487 5029.1454 254.5488 -113573.5280 1088.0144 0.9110 0.0000 35327.5071 -53336.4780 309.5176 -88663.9851 -53145.7739 308.0160 -12347.6759 -59.2677 454069.2074 13.5629 13.0776 SMD 451900 -12.0442 -12.7337 4.04982 0 0 -221.695 PRESSURE: 451900 -11821.4 -228.063 310.46 -228.063 -12474.9 -293.376 305.395 -283.721 -13848.5 GPRESSURE: 451900 165.056 -190.83 266.764 11.3119 292.611 -245.816 289.181 -82.8674 -1823.87 PRESSAVG: 451900 565.276 -161.61 109.33 -161.61 511.298 -19.1619 105.533 -11.6073 -1016.96 GPRESSAVG: 451900 569.394 -155.891 114.749 -151.836 534.528 -6.66538 107.386 -4.3529 -1029.89 ENERGY: 451900 6360.3182 12216.7824 5061.2021 252.1264 -113580.6864 1155.4532 1.2349 0.0000 35177.3105 -53356.2586 308.2017 -88533.5691 -53167.6876 308.8330 -12714.9289 -455.4007 454353.4750 19.8712 24.6764 SMD 452000 -12.1847 -12.9192 4.22058 0 0 -233.629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 452000 -11297 -172.232 313.904 -172.232 -11433.2 -71.94 303.639 -70.6449 -12807.8 GPRESSURE: 452000 818.343 -116.605 322.841 -157.849 736.595 -184.408 245.732 -85.0897 -620.214 PRESSAVG: 452000 585.535 -157.859 143.035 -157.859 408.975 -55.9773 134.82 -50.7876 -1047.35 GPRESSAVG: 452000 583.25 -159.369 136.157 -169.415 397.168 -62.5669 137.824 -47.2831 -1035.97 TIMING: 452000 CPU: 10496.9, 0.0233896/step Wall: 10496.9, 0.0233896/step, 36.0459 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 452000 6349.4119 12310.0893 5010.7639 242.3890 -113576.9653 1265.7558 1.2622 0.0000 35088.1567 -53309.1366 307.4206 -88397.2933 -53124.7894 308.5096 -11846.0071 311.5746 453641.9411 -17.6136 -18.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 452000 WRITING COORDINATES TO DCD FILE AT STEP 452000 WRITING COORDINATES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART VELOCITIES SMD 452100 -12.3993 -13.1583 4.35884 0 0 -243.305 PRESSURE: 452100 -11916.3 -229.277 271.824 -229.277 -12072.5 -254.888 267.048 -263.952 -13455.9 GPRESSURE: 452100 639.152 -55.6077 -2.23706 -249.683 379.155 -96.7852 57.6662 -4.5963 -1137.76 PRESSAVG: 452100 618.748 -91.822 192.171 -91.822 484.885 -105.217 182.145 -109.832 -1111.13 GPRESSAVG: 452100 621.811 -96.9897 199.45 -92.8576 481.426 -106.006 173.329 -112.102 -1108.06 ENERGY: 452100 6395.2624 12210.9308 5032.1323 241.1954 -113218.5883 927.6089 1.3138 0.0000 35187.8010 -53222.3437 308.2936 -88410.1447 -53038.8007 308.4392 -12481.5597 -39.8166 454256.3008 -2.4998 -1.6081 SMD 452200 -12.5949 -13.075 4.47728 0 0 -251.603 PRESSURE: 452200 -12151.7 -191.636 46.6688 -191.636 -12014.3 -192.338 47.3839 -201.874 -13016.8 GPRESSURE: 452200 229.234 -22.2562 66.1983 -276.906 379.202 -24.9069 1.67219 -86.4296 -912.532 PRESSAVG: 452200 556.5 -67.9722 85.8592 -67.9722 531.471 -92.9802 83.8888 -109.067 -1097.82 GPRESSAVG: 452200 555.354 -67.4693 87.2879 -60.8754 531.102 -97.2537 95.6635 -108.829 -1103.44 ENERGY: 452200 6344.9954 12260.1147 4985.6137 238.6472 -113510.1504 1308.0745 1.4919 0.0000 35156.3993 -53214.8138 308.0185 -88371.2130 -53033.0824 307.6902 -12394.2659 -101.3654 455156.0612 -3.2815 -5.6628 LDB: ============= START OF LOAD BALANCING ============== 10546 LDB: ============== END OF LOAD BALANCING =============== 10546 SMD 452300 -12.3757 -13.3575 4.52146 0 0 -254.742 PRESSURE: 452300 -10923.2 -88.3659 -19.2826 -88.3659 -11426.4 366.052 -18.2553 357.251 -12694 GPRESSURE: 452300 987.661 -147.502 255.285 -149.836 895.202 337.3 52.6502 343.124 -640.19 PRESSAVG: 452300 465.909 -12.1857 108.821 -12.1857 699.889 94.2833 108.38 84.4754 -1114.69 GPRESSAVG: 452300 451.738 -17.8445 107.364 -12.693 703.274 92.24 93.9526 88.5115 -1110.45 ENERGY: 452300 6307.7805 12365.7200 5060.2189 239.0388 -113683.6514 1442.2725 1.5889 0.0000 35138.0141 -53129.0178 307.8574 -88267.0318 -52947.4578 308.9222 -11681.1754 414.2243 454824.3996 17.0343 14.8546 LDB: ============= START OF LOAD BALANCING ============== 10548.3 LDB: TIME 10548.3 LOAD: AVG 1.52654 MAX 1.57631 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2482 LDB: TIME 10548.3 LOAD: AVG 1.52654 MAX 1.57631 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2482 LDB: ============== END OF LOAD BALANCING =============== 10548.3 SMD 452400 -12.2571 -13.282 4.21647 0 0 -233.621 PRESSURE: 452400 -12339.4 206.797 -213.446 206.797 -11580.9 211.338 -206.618 211.714 -13255.6 GPRESSURE: 452400 132.042 79.4054 10.5616 49.4842 674.892 71.332 18.5741 157.386 -1272.15 PRESSAVG: 452400 571.674 -59.363 116.601 -59.363 608.946 67.9992 120.853 65.2056 -1172.81 GPRESSAVG: 452400 578.697 -52.5839 119.685 -65.6792 606.064 75.9748 136.984 57.913 -1170.74 ENERGY: 452400 6348.0043 12206.1996 5020.5299 261.4513 -113430.1228 1255.2423 1.2362 0.0000 35269.7243 -53067.7349 309.0114 -88337.4592 -52880.8674 309.2619 -12391.9614 -155.0712 455152.6676 2.6018 4.6728 SMD 452500 -12.3001 -13.2325 4.30213 0 0 -239.642 PRESSURE: 452500 -11999.6 9.19428 150.226 9.19428 -11378.6 48.0211 154.482 51.3954 -13029.6 GPRESSURE: 452500 606.835 24.5219 35.4433 90.033 792.176 149.257 196.322 62.7374 -850.626 PRESSAVG: 452500 469.783 -102.128 106.425 -102.128 613.29 -0.504097 112.76 0.593466 -1090.55 GPRESSAVG: 452500 474.466 -107.32 104.916 -100.244 613.465 -1.31485 104.392 3.70001 -1093.22 ENERGY: 452500 6455.0473 12098.0272 5023.3309 252.7233 -113418.9949 1279.4474 0.6694 0.0000 35243.2622 -53066.4873 308.7795 -88309.7495 -52882.6808 308.6063 -12135.9373 182.7949 455822.5867 -2.4909 -1.7637 SMD 452600 -12.297 -13.047 4.41386 0 0 -247.474 PRESSURE: 452600 -11261.9 50.7932 433.629 50.7932 -11396.6 -108.09 442.311 -114.942 -12914.9 GPRESSURE: 452600 949.304 77.5416 387.65 -7.63766 822.054 -51.2485 274.196 -185.381 -872.212 PRESSAVG: 452600 534.784 -62.0466 109.181 -62.0466 582.485 78.5583 115.825 76.0635 -1098.54 GPRESSAVG: 452600 542.015 -50.923 102.269 -52.9686 581.136 91.5393 111.503 63.9552 -1103.64 ENERGY: 452600 6326.0980 12224.4896 5076.4152 241.9411 -113305.5910 1380.0783 0.6341 0.0000 35134.1345 -52921.8002 307.8234 -88055.9347 -52739.6159 308.2093 -11857.7746 299.7149 455986.8047 6.2434 6.5048 SMD 452700 -12.2517 -13.359 4.70688 0 0 -267.903 PRESSURE: 452700 -11686.2 34.2048 23.9779 34.2048 -11661.3 -70.3899 35.7195 -75.2768 -13483.6 GPRESSURE: 452700 678.658 -184.482 69.7854 -100.984 556.593 -3.45523 248.833 -39.2479 -1332.28 PRESSAVG: 452700 565.61 -22.6606 141.9 -22.6606 587.45 -36.9863 153.6 -42.6693 -1210.37 GPRESSAVG: 452700 562.023 -23.5354 148.253 -34.5744 589.495 -48.5251 154.051 -36.6915 -1207.28 ENERGY: 452700 6389.4330 12217.8301 5038.4858 246.1950 -113427.2950 1263.2049 0.9201 0.0000 35296.7802 -52974.4458 309.2484 -88271.2261 -52792.8796 309.2091 -12277.0283 -32.3417 455648.8646 -19.1031 -18.5864 SMD 452800 -12.1093 -13.5599 4.58812 0 0 -259.721 PRESSURE: 452800 -11952.9 -220.588 120.792 -220.588 -12073.9 -365.256 138.638 -371.729 -13640.8 GPRESSURE: 452800 547.31 -347.588 103.96 -162.521 210.217 -202.624 366.27 -164.359 -1469.82 PRESSAVG: 452800 622.68 -28.324 131.357 -28.324 625.202 -32.6899 146.945 -40.4446 -1189.41 GPRESSAVG: 452800 620.797 -22.8322 134.654 -24.9729 634.776 -28.0571 148.91 -31.7486 -1198.39 ENERGY: 452800 6361.0646 12292.0223 5029.7815 248.7503 -113300.6729 1260.5163 1.5212 0.0000 35068.8689 -53038.1478 307.2516 -88107.0167 -52856.3905 308.9211 -12555.8935 -237.4324 455671.8526 19.4923 19.0598 SMD 452900 -12.4147 -13.2463 4.44414 0 0 -249.787 PRESSURE: 452900 -11599.7 47.5421 90.6399 47.5421 -11367.7 -169.451 99.5191 -166.964 -13873.5 GPRESSURE: 452900 717.196 -52.9465 49.098 16.9438 993.493 -77.2258 190.985 53.3349 -1342.33 PRESSAVG: 452900 552.376 -97.1267 158.002 -97.1267 824.737 12.5825 175.724 10.7588 -1341.66 GPRESSAVG: 452900 551.233 -101.382 155.675 -99.5937 817.351 12.7693 179.405 9.50685 -1327.16 ENERGY: 452900 6362.9886 12298.1563 5044.0508 244.4703 -113370.8422 1262.2400 0.6594 0.0000 35097.6920 -53060.5848 307.5041 -88158.2768 -52874.2434 309.2951 -12280.2834 122.7865 454268.0916 11.8176 13.8087 SMD 453000 -12.5817 -13.8034 4.69168 0 0 -267.055 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 453000 -11419.5 -200.662 293.563 -200.662 -11597.4 36.5517 307.267 38.3842 -13361.8 GPRESSURE: 453000 927.209 -135.651 318.408 50.6748 601.187 174.918 194.309 57.8602 -1149.55 PRESSAVG: 453000 567.566 -139.288 99.9979 -139.288 709.462 45.4348 112.487 46.4702 -1253.56 GPRESSAVG: 453000 570.982 -143.533 95.0041 -127.88 700.578 37.3102 95.9122 47.5498 -1260.21 TIMING: 453000 CPU: 10520.2, 0.0233541/step Wall: 10520.2, 0.0233541/step, 35.9848 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 453000 6322.2865 12343.1215 4990.7351 223.4045 -113301.6772 1199.9279 0.8350 0.0000 35195.8723 -53025.4944 308.3643 -88221.3666 -52843.1056 308.6859 -12126.2224 126.2827 454201.9677 7.8230 3.7840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 453000 WRITING COORDINATES TO DCD FILE AT STEP 453000 WRITING COORDINATES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART VELOCITIES SMD 453100 -12.5015 -13.6236 4.42809 0 0 -248.811 PRESSURE: 453100 -11522.4 -561.245 -93.1618 -561.245 -11344.8 -127.739 -82.9338 -130.233 -13147.1 GPRESSURE: 453100 662.056 -279.571 35.4112 -349.446 732.654 46.9418 -3.1847 -76.0088 -1034.18 PRESSAVG: 453100 680.86 -249.748 77.4821 -249.748 645.249 37.1278 86.5363 35.9627 -1333.87 GPRESSAVG: 453100 668.611 -243.409 83.8914 -249.92 658.303 45.7464 92.305 29.2044 -1334.57 ENERGY: 453100 6315.5474 12299.9443 5049.5262 242.0476 -113398.0738 1193.5107 1.3167 0.0000 35232.8492 -53063.3317 308.6883 -88296.1810 -52870.4061 309.4031 -12004.7545 120.1752 454391.9862 -2.5877 -2.5503 SMD 453200 -12.257 -13.5658 4.53806 0 0 -256.521 PRESSURE: 453200 -11443.7 -230.898 23.1156 -230.898 -11255.4 61.6373 26.4195 58.4094 -13046.6 GPRESSURE: 453200 792.196 -203.9 -132.118 -129.191 783.451 53.3176 94.035 269.801 -1003.4 PRESSAVG: 453200 511.184 -159.153 96.1473 -159.153 669.787 95.0615 105.568 95.479 -1230.02 GPRESSAVG: 453200 520.047 -169.805 96.944 -162.696 668.116 88.7017 117.213 101.868 -1232.99 ENERGY: 453200 6325.8838 12189.0307 5001.0418 269.0432 -113423.6239 1222.4112 0.5433 0.0000 35289.1638 -53126.5059 309.1817 -88415.6698 -52938.9235 308.5277 -11915.2363 190.7483 454193.9626 -16.3505 -14.9429 SMD 453300 -12.0993 -13.3298 4.15949 0 0 -230.288 PRESSURE: 453300 -11586.2 -429.288 245.811 -429.288 -11665.2 8.46007 246.638 6.39548 -13407.1 GPRESSURE: 453300 773.974 -140.865 282.883 -260.76 682.959 -9.60305 214.647 55.8674 -1029.23 PRESSAVG: 453300 523.677 -154.348 214.606 -154.348 712.401 61.937 222.373 61.5083 -1258.29 GPRESSAVG: 453300 522.796 -152.427 213.394 -160.792 709.298 61.6696 218.054 51.5151 -1247.48 ENERGY: 453300 6370.0231 12198.0958 5030.9127 264.5747 -113479.3664 1189.1691 0.4879 0.0000 35265.7151 -53160.3880 308.9763 -88426.1030 -52967.3976 309.1883 -12219.4937 142.5689 453485.3465 -7.4045 -5.1283 SMD 453400 -12.3812 -13.3059 4.43744 0 0 -249.669 PRESSURE: 453400 -11886.3 -60.0447 450.287 -60.0447 -11392.3 135.558 460.655 144.018 -13190.9 GPRESSURE: 453400 552.111 -73.3184 161.609 -7.41636 782.791 201.515 272.65 157.995 -1252.97 PRESSAVG: 453400 610.737 -177.106 143.465 -177.106 678.588 45.6628 150.439 43.7892 -1218.82 GPRESSAVG: 453400 616.175 -169.154 137.631 -183.341 674.839 40.7083 151.668 51.6863 -1218.64 ENERGY: 453400 6376.0274 12259.1367 5019.9180 254.4669 -113788.8117 1391.8079 0.4636 0.0000 35365.0180 -53121.9732 309.8463 -88486.9913 -52938.9832 309.3366 -12156.5360 27.3099 453106.0398 23.5031 24.1246 SMD 453500 -12.2696 -13.4291 4.21428 0 0 -234.233 PRESSURE: 453500 -11616.4 -235.293 5.30813 -235.293 -11261 152.038 8.10471 150.469 -13163.2 GPRESSURE: 453500 746.648 -167.724 -84.7358 -192.019 792.273 232.626 8.87947 156.782 -998.592 PRESSAVG: 453500 634.72 -116.655 106.382 -116.655 624.809 -58.0932 111.131 -54.1067 -1359.66 GPRESSAVG: 453500 632.045 -125.256 104.099 -111.891 629.146 -57.2214 108.349 -48.2407 -1358.74 ENERGY: 453500 6311.5111 12234.2568 5046.8763 222.6383 -113452.4448 1230.8412 1.0188 0.0000 35351.6115 -53053.6909 309.7288 -88405.3024 -52867.1182 309.8387 -12013.5276 180.1097 454491.0097 -33.3770 -32.5151 SMD 453600 -12.3697 -13.4521 4.36778 0 0 -244.968 PRESSURE: 453600 -11901.1 -152.168 -37.3045 -152.168 -11348.8 48.4813 -26.7602 46.2805 -13715.2 GPRESSURE: 453600 606.973 1.89574 -12.9303 -211.271 949.719 187.046 63.8451 151.811 -1095.45 PRESSAVG: 453600 604.472 -144.435 74.8281 -144.435 703.137 112.767 82.9655 111.68 -1373.71 GPRESSAVG: 453600 611.008 -144.027 79.0692 -141.214 702.607 118.204 81.1713 108.938 -1370.59 ENERGY: 453600 6341.9950 12230.7036 5092.6653 257.8724 -113490.6394 1272.7011 1.1722 0.0000 35292.1754 -53001.3544 309.2081 -88293.5298 -52812.7875 309.8818 -12321.6899 153.7482 454018.1735 -22.0335 -18.9909 SMD 453700 -12.4478 -13.3087 4.27481 0 0 -238.578 PRESSURE: 453700 -12297.4 -73.1685 -281.53 -73.1685 -11606.4 -247.719 -271.346 -257.479 -13858.7 GPRESSURE: 453700 56.3936 -133.617 -63.8061 -267.784 493.955 -179.384 -138.182 -10.1517 -1706.41 PRESSAVG: 453700 526.96 -153.732 68.6731 -153.732 786.826 16.8759 79.9729 10.322 -1230.64 GPRESSAVG: 453700 527.292 -153.495 75.9477 -143.213 786.781 17.4788 84.8231 11.4176 -1235.73 ENERGY: 453700 6300.8638 12057.7564 5079.7739 249.9827 -113372.3692 1157.5821 1.6676 0.0000 35384.0039 -53140.7388 310.0126 -88524.7427 -52945.3289 308.9422 -12587.4689 -385.3536 455042.1068 27.7151 26.1150 SMD 453800 -12.1393 -13.1958 4.2076 0 0 -233.978 PRESSURE: 453800 -12209.5 -24.0532 -197.86 -24.0532 -11698.3 -154.616 -190.531 -165.826 -13722.8 GPRESSURE: 453800 401.742 -86.2055 39.0076 -27.6125 450.953 7.15735 -122.674 -144.088 -1512.02 PRESSAVG: 453800 528.124 -79.0951 -92.6158 -79.0951 773.499 36.2697 -84.1547 26.7212 -1199.35 GPRESSAVG: 453800 514.949 -79.3924 -93.606 -85.5227 782.027 31.1028 -84.1072 26.1734 -1204.03 ENERGY: 453800 6360.8549 12223.6344 5047.3907 263.0886 -113127.4489 987.9449 1.1301 0.0000 35182.8629 -53060.5424 308.2504 -88243.4053 -52871.3619 308.8278 -12543.5404 -219.7741 455181.3207 34.0899 30.9817 SMD 453900 -12.2677 -13.0374 4.1894 0 0 -232.782 PRESSURE: 453900 -11198.4 -439.037 -157.748 -439.037 -11238.4 75.8648 -150.767 68.5248 -13067.4 GPRESSURE: 453900 1258.15 -263.61 -76.9491 -439.308 1048.99 54.776 -165.313 112.283 -543.142 PRESSAVG: 453900 476.513 -123.849 -51.5325 -123.849 658.972 -19.1188 -44.9731 -28.212 -1250.41 GPRESSAVG: 453900 477.605 -122.572 -62.8395 -134.113 655.013 -6.82877 -36.5556 -38.1711 -1247.29 ENERGY: 453900 6334.6769 12288.4712 5047.0212 268.0394 -113418.7256 1271.1487 2.5516 0.0000 35134.8389 -53071.9777 307.8296 -88206.8166 -52881.1269 309.2809 -11834.7614 587.9966 454243.1289 -38.3080 -38.2232 SMD 454000 -12.2879 -12.8958 4.00044 0 0 -219.723 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 454000 -11888.4 69.3638 396.192 69.3638 -11899.9 60.321 405.576 63.1593 -13923.2 GPRESSURE: 454000 153.775 -143.974 335.375 -309.806 177.444 187.693 370.278 111.153 -1680.29 PRESSAVG: 454000 536.416 -134.185 171.235 -134.185 792.843 27.1565 177.208 28.1702 -1258.43 GPRESSAVG: 454000 536.281 -134.169 179.563 -132.106 783.553 18.3542 161.528 32.6906 -1264.82 TIMING: 454000 CPU: 10543.5, 0.0232487/step Wall: 10543.5, 0.0232487/step, 35.8159 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 454000 6352.1621 12139.9395 5074.2762 245.5994 -112886.8542 831.1128 2.0742 0.0000 35090.5412 -53151.1488 307.4415 -88241.6900 -52964.6909 308.7816 -12570.5320 -449.6912 456276.2478 23.6099 18.3389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 454000 WRITING COORDINATES TO DCD FILE AT STEP 454000 WRITING COORDINATES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART VELOCITIES SMD 454100 -11.9787 -13.1427 4.21883 0 0 -234.966 PRESSURE: 454100 -12002.9 -8.69822 208.676 -8.69822 -11502.7 -62.3254 218.892 -59.5439 -13421.6 GPRESSURE: 454100 371.321 56.709 157.41 -41.91 705.52 27.7151 35.4154 16.1065 -1232.24 PRESSAVG: 454100 473.472 -66.866 53.2203 -66.866 755.393 -43.953 63.4977 -40.3752 -1274.17 GPRESSAVG: 454100 475.914 -64.7834 52.7717 -69.0539 763.339 -47.1265 69.2267 -44.473 -1278.32 ENERGY: 454100 6355.4967 12183.6896 5023.3537 255.2976 -113460.8152 1246.0792 2.5178 0.0000 35337.0958 -53057.2848 309.6017 -88394.3806 -52867.8907 308.6722 -12309.1038 -51.7990 455480.2302 -15.1014 -13.0239 SMD 454200 -12.3587 -13.3628 4.34142 0 0 -243.553 PRESSURE: 454200 -11460.8 -362.412 178.125 -362.412 -11390.2 -3.40394 187.572 0.150806 -13177.4 GPRESSURE: 454200 516.652 -268.904 -16.7992 -252.496 677.651 129.443 -32.1229 248.46 -985.604 PRESSAVG: 454200 622.404 -100.39 78.7027 -100.39 658.376 -25.059 85.4144 -24.8346 -1196.46 GPRESSAVG: 454200 627.215 -97.0405 87.3355 -95.8285 643.271 -14.2479 81.0736 -22.2523 -1191.98 ENERGY: 454200 6472.7685 12143.0736 5027.8169 246.9250 -113546.9318 1200.5374 1.3291 0.0000 35464.1689 -52990.3126 310.7150 -88454.4814 -52797.8056 309.8762 -12009.4443 69.5659 455029.5137 28.1078 26.1690 SMD 454300 -12.3849 -13.3024 4.32379 0 0 -242.397 PRESSURE: 454300 -11232.7 227.028 208.951 227.028 -11339.4 -238.766 217.394 -241.799 -14139.2 GPRESSURE: 454300 584.963 159.15 56.8845 53.3505 793.3 -196.038 109.101 -153.645 -1731.05 PRESSAVG: 454300 630.079 -75.7897 27.1638 -75.7897 612.566 -82.6795 33.8466 -84.9248 -1300.87 GPRESSAVG: 454300 632.014 -76.8407 14.9205 -71.4445 618.001 -89.7875 43.8909 -84.9311 -1288.42 ENERGY: 454300 6442.6983 12213.0688 5013.2396 249.0423 -113453.7961 1263.3927 0.5446 0.0000 35254.0856 -53017.7241 308.8744 -88271.8097 -52835.9547 310.0912 -12237.0965 -117.5970 455767.1999 -19.4076 -12.8000 SMD 454400 -12.489 -13.4739 4.76495 0 0 -273.118 PRESSURE: 454400 -12157.5 -120.348 -211.469 -120.348 -11186.7 -189.451 -207.379 -185.58 -13864.4 GPRESSURE: 454400 179.909 -173.269 11.8417 -53.0416 821.086 -136.526 -144.671 -89.2165 -1668.4 PRESSAVG: 454400 510.785 -39.4315 -111.625 -39.4315 731.275 -146.896 -103.14 -143.737 -1279.88 GPRESSAVG: 454400 510.674 -47.247 -102.545 -40.7619 733.916 -151.904 -105.501 -141.814 -1282.82 ENERGY: 454400 6471.9406 12269.0873 5079.8415 257.3924 -113532.8238 1224.3744 0.7424 0.0000 35173.7739 -53055.6712 308.1707 -88229.4451 -52873.6855 308.9473 -12402.8727 -222.4668 455489.6097 -12.6064 -12.7442 SMD 454500 -11.7312 -13.1628 4.64696 0 0 -264.99 PRESSURE: 454500 -11949.7 -162.199 -83.5803 -162.199 -11513.9 -435.903 -79.2316 -428.764 -13764.6 GPRESSURE: 454500 470.085 -7.87085 49.6768 -122.273 533.857 -222.087 89.5084 -355.603 -1557.06 PRESSAVG: 454500 551.514 -30.265 -103.439 -30.265 673.431 -83.4781 -100.889 -78.3986 -1254.55 GPRESSAVG: 454500 549.081 -25.3668 -112.188 -20.6036 674.323 -78.5651 -99.3672 -75.7986 -1262.62 ENERGY: 454500 6333.8173 12257.3822 4988.4696 248.2051 -113132.7674 1044.7070 0.4563 0.0000 35198.4348 -53061.2951 308.3868 -88259.7299 -52878.2650 308.6774 -12409.3981 -184.3715 456109.9849 -9.8697 -13.0716 SMD 454600 -11.4982 -12.4989 4.06441 0 0 -224.585 PRESSURE: 454600 -11572.7 -158.658 -376.242 -158.658 -11117.6 128.217 -378.988 133.147 -13480.4 GPRESSURE: 454600 887.869 -54.395 -206.728 79.6893 1188.8 17.0605 -74.7937 192.162 -926.877 PRESSAVG: 454600 606.4 29.3977 -26.0606 29.3977 655.601 3.54659 -24.8015 9.07807 -1289.31 GPRESSAVG: 454600 602.236 37.0193 -21.1176 29.7964 655.083 7.13112 -22.3862 8.86069 -1280.93 ENERGY: 454600 6443.8844 12201.0588 5017.1424 259.4848 -113332.2729 1107.2360 0.2400 0.0000 35322.8464 -52980.3801 309.4768 -88303.2264 -52797.1098 309.0906 -12056.9054 383.2623 455622.5527 -9.1047 -7.8697 SMD 454700 -11.6658 -13.2441 4.5229 0 0 -256.51 PRESSURE: 454700 -11594.1 -48.485 -199.354 -48.485 -11917 490.557 -208.261 502.284 -13619.1 GPRESSURE: 454700 651.053 -53.5582 -49.6158 -185.426 375.868 334.555 49.6743 237.104 -1398.3 PRESSAVG: 454700 608.158 51.1911 -25.0439 51.1911 679.883 53.6489 -30.3653 59.2269 -1301.63 GPRESSAVG: 454700 610.842 43.4286 -25.7353 37.4241 673.448 46.6104 -25.9467 53.1441 -1299.26 ENERGY: 454700 6420.9322 12225.6892 5093.0988 246.8436 -113441.0671 1037.7754 0.6562 0.0000 35344.8473 -53071.2244 309.6696 -88416.0717 -52878.4374 309.8271 -12376.7556 -123.7939 456740.3253 -4.5307 -4.9910 SMD 454800 -12.2914 -13.0726 4.81162 0 0 -276.639 PRESSURE: 454800 -11718.9 294.302 -413.751 294.302 -11640.5 266.566 -419.734 270.813 -13147.1 GPRESSURE: 454800 277.04 95.1558 -210.436 32.3619 510.636 178.156 -368.245 163.211 -1108.94 PRESSAVG: 454800 547.559 64.4853 -41.3658 64.4853 691.065 125.547 -49.9825 132.56 -1238.48 GPRESSAVG: 454800 544.901 64.2319 -47.1702 59.3133 692.041 126.029 -65.1076 137.412 -1243.53 ENERGY: 454800 6357.2163 12260.5838 5074.4960 245.6246 -113109.2380 937.1143 0.4456 0.0000 35097.5153 -53136.2420 307.5026 -88233.7573 -52945.1026 308.9163 -12168.8540 -107.0886 456454.6190 0.0476 -2.1948 SMD 454900 -12.2541 -12.3899 4.76628 0 0 -273.558 PRESSURE: 454900 -12140.7 -271.771 120.793 -271.771 -12057.5 -314.029 113.701 -303.609 -13616 GPRESSURE: 454900 102.495 -193.733 -43.5141 -199.188 412.435 -157.004 84.8096 -240.064 -1319.61 PRESSAVG: 454900 540.079 -54.7553 -18.0761 -54.7553 592.466 -50.454 -24.2044 -38.2647 -1225.49 GPRESSAVG: 454900 541.752 -67.4445 -17.8211 -37.9264 600.105 -55.2113 -23.0942 -42.8666 -1228.27 ENERGY: 454900 6310.2468 12255.1362 5056.1105 269.2962 -113345.2834 1109.8922 0.7352 0.0000 35180.9124 -53162.9539 308.2333 -88343.8663 -52970.2060 308.1205 -12604.7515 -268.2257 456617.5408 -30.9804 -28.8042 SMD 455000 -12.1981 -12.3808 4.82346 0 0 -277.6 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 455000 -11712.4 -29.8039 226.253 -29.8039 -11386.7 -110.835 221.428 -104.19 -13149 GPRESSURE: 455000 575.168 -45.2483 300.567 50.3407 504.859 82.6239 -89.0473 -150.841 -1171.87 PRESSAVG: 455000 548.538 -19.0633 83.8202 -19.0633 581.404 -34.782 79.6252 -26.8004 -1209.29 GPRESSAVG: 455000 547.033 -3.73408 85.1975 -28.0206 573.541 -25.4764 86.6857 -28.4223 -1205.72 TIMING: 455000 CPU: 10566.9, 0.0233976/step Wall: 10566.9, 0.0233976/step, 36.0388 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 455000 6393.8755 12259.3613 5073.6408 252.5114 -113571.3297 1224.9534 0.8809 0.0000 35228.6016 -53137.5048 308.6511 -88366.1064 -52955.7790 308.4690 -12082.7044 -30.6156 455712.6555 -26.4512 -28.3825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE AT STEP 455000 WRITING COORDINATES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART VELOCITIES SMD 455100 -11.634 -12.869 4.57386 0 0 -260.328 PRESSURE: 455100 -11711 284.625 170.758 284.625 -11310.8 -352.105 171.551 -347.304 -13053.7 GPRESSURE: 455100 361.61 115.141 34.4812 169.598 784.426 -145.654 7.10099 30.1845 -1256.84 PRESSAVG: 455100 591.684 1.82241 74.2888 1.82241 605.683 -71.5824 74.4354 -64.9605 -1228.69 GPRESSAVG: 455100 590.463 -0.416412 76.4298 -1.20069 604.146 -73.6184 78.9894 -44.3056 -1231.77 ENERGY: 455100 6366.9319 12090.6101 5107.3865 224.0470 -113267.5890 1183.8341 0.5781 0.0000 35099.3761 -53194.8252 307.5189 -88294.2013 -53010.7221 308.2440 -12025.1825 -36.9346 455710.6446 -10.4417 -12.3867 SMD 455200 -11.8673 -13.0479 4.54586 0 0 -258.452 PRESSURE: 455200 -11563.9 296.301 381.106 296.301 -11336.4 -218.834 379.386 -210.03 -13397.7 GPRESSURE: 455200 447.505 274.538 273.423 101.619 668.968 -48.4783 262.602 55.5102 -1198.48 PRESSAVG: 455200 571.218 -60.4507 120.98 -60.4507 712.382 -85.5451 117.862 -80.0117 -1307.66 GPRESSAVG: 455200 568.033 -58.7737 124.228 -58.9927 725.314 -71.1023 94.4997 -99.968 -1303.65 ENERGY: 455200 6418.4041 12385.8464 5050.8177 242.9337 -113637.0472 1329.4256 1.1012 0.0000 35122.7889 -53085.7296 307.7240 -88208.5185 -52905.2136 308.4461 -12099.3472 -27.3354 455899.5934 -8.0211 -3.4353 SMD 455300 -12.3156 -13.0594 4.40847 0 0 -248.976 PRESSURE: 455300 -11852.6 -14.6098 106.719 -14.6098 -11556.3 140.731 116.938 147.865 -13498.5 GPRESSURE: 455300 442.149 -95.2829 215.735 -79.8774 456.091 298.797 77.1188 57.5821 -1066.38 PRESSAVG: 455300 601.837 3.32001 108.284 3.32001 715.002 -42.6324 110.877 -32.1263 -1308.22 GPRESSAVG: 455300 614.029 -7.36056 100.429 7.57123 721.078 -66.9102 118.615 -17.2614 -1312.75 ENERGY: 455300 6369.0605 12263.1588 5044.1067 244.7690 -113453.5470 1190.8158 0.9100 0.0000 35221.8070 -53118.9192 308.5916 -88340.7262 -52931.7833 308.9303 -12302.4694 -56.0474 456531.0756 2.8738 7.4531 SMD 455400 -12.5317 -13.1102 4.48566 0 0 -254.409 PRESSURE: 455400 -12193.4 129.611 78.9797 129.611 -11398.1 -72.4732 87.4064 -75.9955 -13620.4 GPRESSURE: 455400 188.914 111.372 133.321 104.413 658.266 99.8159 36.129 -25.9992 -1028.48 PRESSAVG: 455400 523.696 -13.1506 41.4488 -13.1506 735.617 -66.9339 50.7514 -65.2042 -1257.79 GPRESSAVG: 455400 516.897 -5.19426 39.5001 -22.4498 724.928 -61.2454 53.0862 -78.8879 -1247.95 ENERGY: 455400 6336.2520 12430.8630 5073.0605 248.2681 -113876.9696 1514.4302 0.5693 0.0000 35125.7704 -53147.7562 307.7502 -88273.5265 -52953.7792 309.2585 -12403.9770 -60.4326 455677.7983 0.5071 -2.0423 SMD 455500 -12.4976 -13.1299 4.49428 0 0 -255.077 PRESSURE: 455500 -12104.3 49.8766 -33.4617 49.8766 -11488.4 -400.259 -29.7218 -401.737 -13274.8 GPRESSURE: 455500 445.411 -71.6874 65.6639 16.2761 793.942 -235.633 -166.381 -223.657 -1228.22 PRESSAVG: 455500 435.913 -1.71391 33.9253 -1.71391 707.136 -52.6554 39.3034 -54.566 -1139.53 GPRESSAVG: 455500 440.783 -1.17073 42.6684 13.8176 711.541 -44.9175 42.1843 -55.3905 -1150.09 ENERGY: 455500 6366.0731 12478.2833 5012.8100 256.0843 -113302.7105 1166.2620 0.4997 0.0000 34881.1713 -53141.5268 305.6071 -88022.6981 -52954.1757 309.0353 -12289.1654 3.7108 455876.8636 1.1730 0.7438 SMD 455600 -12.2919 -13.0297 4.54685 0 0 -258.799 PRESSURE: 455600 -11851.6 151.344 109.471 151.344 -11762.3 -84.6633 109.334 -97.1356 -14155 GPRESSURE: 455600 270.6 -95.2949 35.7626 -52.1309 721.456 67.9007 46.4848 -141.881 -1930.02 PRESSAVG: 455600 430.288 3.10352 102.421 3.10352 740.93 -39.8289 105.517 -46.9147 -1202.36 GPRESSAVG: 455600 432.126 0.420268 107.01 -9.6233 739.518 -58.2202 102.882 -33.3684 -1203.33 ENERGY: 455600 6475.4573 12189.2377 5008.1587 258.4537 -113720.5884 1281.7812 1.5777 0.0000 35344.6377 -53161.2844 309.6677 -88505.9221 -52970.8231 308.0887 -12589.5951 -312.6549 455026.1583 -10.3821 -10.5625 SMD 455700 -12.4228 -13.1036 4.86225 0 0 -280.782 PRESSURE: 455700 -11777.5 85.5187 304.476 85.5187 -11799.5 35.1392 301.067 32.596 -13582.7 GPRESSURE: 455700 561.296 45.1779 75.885 79.7714 495.26 -76.3462 52.4946 -13.5191 -1631.01 PRESSAVG: 455700 460.906 -1.61747 168.473 -1.61747 823.461 27.5404 165.441 22.2788 -1214.52 GPRESSAVG: 455700 451.649 -10.7834 163.795 -3.50819 826.384 31.1282 168.407 1.107 -1213.27 ENERGY: 455700 6440.6224 12322.7094 5108.4335 249.3510 -113767.6723 1294.6583 1.1062 0.0000 35122.8403 -53227.9513 307.7245 -88350.7915 -53042.0319 309.4972 -12386.5470 -191.4835 455339.9383 23.2822 21.5878 SMD 455800 -12.2182 -13.2158 4.35117 0 0 -245.342 PRESSURE: 455800 -11646.6 281.36 115.611 281.36 -10813.4 -260.697 115.167 -261.846 -13184.9 GPRESSURE: 455800 398.364 261.294 99.8351 188.138 1055.95 -260.034 93.3028 -218.881 -1209.13 PRESSAVG: 455800 492.582 48.6985 131.133 48.6985 747.183 12.1361 128.618 8.54744 -1275.83 GPRESSAVG: 455800 501.503 62.8458 126.679 49.8946 737.96 12.3202 129.752 17.4055 -1278.38 ENERGY: 455800 6480.9342 12187.4938 4995.0915 276.5689 -113639.5803 1454.5600 1.1647 0.0000 34998.8219 -53244.9453 306.6379 -88243.7672 -53061.8405 308.0475 -11881.6498 81.7279 455055.7541 -12.0234 -12.9735 SMD 455900 -12.6333 -12.8243 4.42601 0 0 -250.612 PRESSURE: 455900 -11252.3 332.659 61.9654 332.659 -10957 122.156 72.067 122.893 -13144.6 GPRESSURE: 455900 759.691 102.753 -117.996 165.556 992.848 63.226 147.958 -87.1484 -1289.44 PRESSAVG: 455900 512.689 61.629 216.206 61.629 734.642 -63.0126 223.441 -63.3526 -1336.03 GPRESSAVG: 455900 510.469 58.4253 225.274 72.7487 737.379 -56.0774 220.877 -62.0879 -1333.63 ENERGY: 455900 6450.0920 12384.4164 5096.1981 250.3664 -113717.1431 1503.9582 1.5726 0.0000 34852.1118 -53178.4276 305.3525 -88030.5394 -52998.1377 307.8125 -11784.6530 154.3648 456521.0648 -29.5668 -28.5950 SMD 456000 -12.2353 -12.57 4.42982 0 0 -250.946 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 456000 -11428.2 141.258 384.728 141.258 -11461.7 49.7594 387.663 43.4938 -13904.8 GPRESSURE: 456000 914.042 114.757 127.006 -55.7133 783.59 -82.3031 199.676 -49.4201 -1526.23 PRESSAVG: 456000 571.139 66.533 152.038 66.533 693.263 50.825 157.543 44.8427 -1240.06 GPRESSAVG: 456000 566.649 62.7342 142.01 54.013 706.713 47.8014 161.803 43.4 -1237.27 TIMING: 456000 CPU: 10590.4, 0.0234902/step Wall: 10590.4, 0.0234902/step, 36.175 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 456000 6505.7099 12349.2998 5023.5636 240.6933 -113726.2708 1251.4367 1.0001 0.0000 35190.1931 -53164.3743 308.3146 -88354.5674 -52974.6728 308.6046 -12264.8786 57.1331 455135.1615 8.1133 12.0314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 456000 WRITING COORDINATES TO DCD FILE AT STEP 456000 WRITING COORDINATES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART VELOCITIES SMD 456100 -11.9871 -12.6161 4.52662 0 0 -257.74 PRESSURE: 456100 -12167 84.1198 132.058 84.1198 -11346.9 -450.6 128.322 -452.35 -13763.9 GPRESSURE: 456100 256.772 -82.4755 -28.8155 -34.2105 776.816 -220.386 15.4924 -306.772 -1225.09 PRESSAVG: 456100 614.743 43.0318 31.1533 43.0318 769.867 -105.468 31.0653 -107.16 -1310.49 GPRESSAVG: 456100 623.38 44.6403 24.4371 51.5615 768.763 -93.0752 29.2491 -102.439 -1309.76 ENERGY: 456100 6444.9880 12262.3261 5061.7647 260.3121 -113558.8920 1016.9888 0.2203 0.0000 35416.2440 -53096.0480 310.2951 -88512.2921 -52912.0354 309.4526 -12425.9312 -63.8335 454883.1071 24.7071 27.4604 SMD 456200 -12.1481 -12.8094 4.65088 0 0 -266.444 PRESSURE: 456200 -11851 180.564 -122.547 180.564 -11608.2 -276.18 -122.445 -269.163 -13668.5 GPRESSURE: 456200 630.557 49.5252 31.9592 -15.8936 639.182 34.5603 -76.6322 -132.739 -1332.18 PRESSAVG: 456200 660.464 55.2676 137.314 55.2676 718.021 -20.4031 135.65 -20.1678 -1380.09 GPRESSAVG: 456200 654.913 51.6129 152.354 47.2178 709.375 -17.2922 130.925 -25.3537 -1377.21 ENERGY: 456200 6313.2777 12440.2591 5062.0238 230.0028 -113775.9446 1301.9833 0.1565 0.0000 35402.1617 -53026.0797 310.1717 -88428.2414 -52834.7200 310.0194 -12375.9070 -20.8151 454864.7400 -0.5354 -4.3069 LDB: ============= START OF LOAD BALANCING ============== 10639.5 LDB: ============== END OF LOAD BALANCING =============== 10639.5 SMD 456300 -12.5728 -12.9914 4.43795 0 0 -251.719 PRESSURE: 456300 -11617.5 -160.404 229.557 -160.404 -11394.5 -180.66 236.969 -171.119 -13687.6 GPRESSURE: 456300 980.524 -167.444 388.887 -53.5622 859.694 -54.8041 302.791 -99.7478 -1314.59 PRESSAVG: 456300 700.969 -84.5282 55.7703 -84.5282 669.957 -92.5184 59.2557 -85.7808 -1399.14 GPRESSAVG: 456300 708.362 -85.5503 54.4587 -70.0522 667.293 -100.806 62.8416 -77.8126 -1405.27 ENERGY: 456300 6349.5441 12383.8915 5121.0623 264.2134 -113598.2881 1128.9457 0.7984 0.0000 35319.5299 -53030.3028 309.4478 -88349.8327 -52840.1397 310.2425 -12233.1980 175.2081 455814.9796 -9.4034 -9.8721 LDB: ============= START OF LOAD BALANCING ============== 10641.9 LDB: TIME 10641.9 LOAD: AVG 1.54845 MAX 1.59835 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26526 LDB: TIME 10641.9 LOAD: AVG 1.54845 MAX 1.59835 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26526 LDB: ============== END OF LOAD BALANCING =============== 10641.9 SMD 456400 -12.1955 -13.462 4.34727 0 0 -245.488 PRESSURE: 456400 -11868 -3.21794 1.50801 -3.21794 -11404.9 -70.0534 -0.0337391 -58.0436 -14293.1 GPRESSURE: 456400 758.059 -60.3824 223.257 -59.1158 785.241 -34.2287 -36.4753 41.67 -1642.61 PRESSAVG: 456400 701.155 -97.9523 72.4863 -97.9523 770.813 -83.8663 74.259 -74.1342 -1422.69 GPRESSAVG: 456400 697.945 -88.0176 78.5879 -105.004 767.421 -88.1427 78.3431 -85.3485 -1424.57 ENERGY: 456400 6511.6344 12330.2453 5048.8814 257.9480 -113775.4293 1477.1594 0.9922 0.0000 35228.6631 -52919.9054 308.6516 -88148.5685 -52741.3690 309.5075 -12521.9830 -33.1040 454686.6988 16.4266 13.5971 SMD 456500 -12.7522 -13.0668 4.45183 0 0 -252.822 PRESSURE: 456500 -12006 220.727 421.294 220.727 -11173.8 -45.0471 426.596 -37.4992 -13632.6 GPRESSURE: 456500 635.785 34.7698 429.375 -11.8509 857.842 192.964 368.147 126.154 -1438.45 PRESSAVG: 456500 629.168 38.3599 195.678 38.3599 798.083 -26.5918 199.054 -17.2795 -1437.41 GPRESSAVG: 456500 618.412 36.237 180.402 32.5098 798.025 -28.3851 194.746 -13.3289 -1436.64 ENERGY: 456500 6423.2141 12187.3949 5136.3494 242.9493 -113436.1038 1148.7834 1.1080 0.0000 35320.4303 -52975.8744 309.4556 -88296.3047 -52791.1132 309.3892 -12270.8222 18.3912 455217.8362 -3.3854 -6.7361 SMD 456600 -12.3725 -13.0697 4.43238 0 0 -251.54 PRESSURE: 456600 -11625.6 -48.7831 242.244 -48.7831 -10592.1 -173.615 245.564 -159.403 -14000.8 GPRESSURE: 456600 665.504 -75.5635 109.433 72.5835 1094.77 109.392 406.96 -55.247 -1426.75 PRESSAVG: 456600 619.127 -30.0561 118.377 -30.0561 772.225 -110.102 124.136 -98.9412 -1354.53 GPRESSAVG: 456600 616.838 -30.0237 134.577 -20.3002 773.272 -103.213 126.678 -103.618 -1355.22 ENERGY: 456600 6359.7856 12378.0918 5088.9229 242.2869 -114002.9269 1474.2503 1.4760 0.0000 35337.9582 -53120.1553 309.6092 -88458.1134 -52925.9243 309.4854 -12072.8148 111.1738 454520.3275 12.2727 11.6287 SMD 456700 -12.2787 -13.7617 4.36915 0 0 -247.217 PRESSURE: 456700 -11735.3 -169.57 -49.9016 -169.57 -11189.4 -275.591 -45.7085 -257.581 -13562 GPRESSURE: 456700 443.199 35.0137 0.640661 249.662 795.521 -74.932 20.6463 28.1694 -1491.27 PRESSAVG: 456700 539.898 -33.3883 93.4249 -33.3883 687.817 -56.2889 98.4864 -43.1827 -1260.45 GPRESSAVG: 456700 549.307 -29.7044 81.2748 -34.6466 689.612 -58.2766 98.0734 -36.8371 -1259.28 ENERGY: 456700 6429.9279 12220.9708 5081.5347 250.3740 -113669.8572 1352.2623 2.1582 0.0000 35151.2145 -53181.4148 307.9731 -88332.6292 -53002.7366 308.9568 -12162.2411 -84.1841 455769.6166 -10.9129 -6.7879 SMD 456800 -12.7458 -13.3315 4.28093 0 0 -241.157 PRESSURE: 456800 -11380.3 -159.137 244.14 -159.137 -10967.9 -251.051 242.557 -232.546 -13271.8 GPRESSURE: 456800 840.761 -42.5965 193.843 105.504 1088.72 -260.518 224.156 -126.352 -913.464 PRESSAVG: 456800 525.821 -43.841 185.169 -43.841 778.769 1.82265 185.427 19.1012 -1222.27 GPRESSAVG: 456800 530.383 -53.2556 184.755 -48.1027 778.406 -0.657887 181.677 27.8663 -1225.01 ENERGY: 456800 6509.5622 12272.0653 5070.8574 242.1066 -113648.2357 1416.2931 2.1066 0.0000 34887.8433 -53247.4013 305.6656 -88135.2446 -53065.3689 308.3272 -11873.2918 338.6713 455783.2680 27.4397 27.9261 SMD 456900 -12.5612 -13.5053 4.60484 0 0 -263.731 PRESSURE: 456900 -11918 -328.681 2.81457 -328.681 -12219.1 -140.818 -2.6842 -113.877 -13957.4 GPRESSURE: 456900 381.901 32.9323 -78.046 -85.962 328.097 7.38633 79.4889 -96.1343 -1537.68 PRESSAVG: 456900 516.578 -107.468 172.694 -107.468 620.415 -82.8323 171.906 -60.3234 -1068.99 GPRESSAVG: 456900 512.976 -109.345 173.84 -104.611 617.833 -93.7846 171.129 -75.6544 -1062.95 ENERGY: 456900 6457.9937 12188.6786 5118.5814 261.0235 -113725.2928 1316.5064 2.5765 0.0000 35180.0842 -53199.8486 308.2260 -88379.9328 -53015.7721 309.2215 -12698.1865 -275.8925 455636.8827 22.6686 22.6204 SMD 457000 -12.6527 -12.8189 4.8064 0 0 -277.805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 457000 -11355.6 -228.243 -30.2327 -228.243 -11225.1 -406.999 -36.1237 -395.172 -12950.8 GPRESSURE: 457000 843.355 -71.202 -165.158 -61.4169 1048.18 -80.2033 0.81134 -252.771 -683.949 PRESSAVG: 457000 651.416 -69.8504 87.8239 -69.8504 552.829 -92.26 84.3597 -73.2346 -1348.87 GPRESSAVG: 457000 654.922 -66.0676 85.8339 -75.686 555.332 -89.1612 104.221 -69.5096 -1353.17 TIMING: 457000 CPU: 10613.8, 0.0234214/step Wall: 10613.8, 0.0234214/step, 36.0624 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 457000 6439.1934 12284.6224 5077.3145 247.7156 -113972.2962 1656.7372 1.3451 0.0000 35102.9354 -53162.4324 307.5501 -88265.3679 -52974.5937 308.7911 -11843.8503 402.5294 456537.0670 -48.2096 -47.6390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 457000 WRITING COORDINATES TO DCD FILE AT STEP 457000 WRITING COORDINATES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART VELOCITIES SMD 457100 -12.576 -13.1575 4.99615 0 0 -291.058 PRESSURE: 457100 -11512.9 -40.0859 287.855 -40.0859 -11202.7 -203.838 285.238 -191.989 -13314.3 GPRESSURE: 457100 798.836 -6.23044 157.889 -21.7522 1285.29 55.7414 -2.60491 44.0692 -996.005 PRESSAVG: 457100 723.674 -15.2469 108.556 -15.2469 570.15 -40.0388 102.979 -29.869 -1279.21 GPRESSAVG: 457100 720.727 -16.6998 102.227 1.53849 571.229 -32.8983 85.0595 -9.31487 -1282.55 ENERGY: 457100 6471.7732 12181.4945 5077.0705 236.7565 -113647.9708 1466.1703 1.6661 0.0000 35100.6037 -53112.4359 307.5297 -88213.0396 -52928.4167 308.4630 -12009.9739 362.7068 456651.9308 4.8729 3.1343 SMD 457200 -12.0946 -13.2869 4.47386 0 0 -254.839 PRESSURE: 457200 -11716.7 -67.1034 89.646 -67.1034 -11760.9 -79.935 88.2869 -69.0499 -13848.2 GPRESSURE: 457200 421.926 -116.923 164.477 -60.7012 416.315 -0.372779 -52.7607 -118.298 -1671 PRESSAVG: 457200 624.598 98.3618 30.9396 98.3618 584.643 15.1304 27.9676 26.1827 -1213.32 GPRESSAVG: 457200 623.541 102.819 53.3718 81.5895 576.145 17.268 15.284 12.4356 -1217.26 ENERGY: 457200 6433.6626 12284.0490 5097.5189 248.8395 -113616.5456 1331.5704 1.0578 0.0000 35059.2150 -53160.6326 307.1670 -88219.8476 -52977.1323 308.2331 -12441.9282 -277.5856 456495.4417 -1.3603 -5.8566 SMD 457300 -12.1854 -13.3325 4.30167 0 0 -242.945 PRESSURE: 457300 -11059.2 171.575 206.992 171.575 -11347.3 -172.52 206.928 -152.872 -13118.9 GPRESSURE: 457300 590.318 28.3676 173.348 -52.3726 544.844 -93.754 275.259 -166.249 -1144.73 PRESSAVG: 457300 688.594 -14.0676 86.2265 -14.0676 535.78 71.5452 85.8262 87.0533 -1217.76 GPRESSAVG: 457300 685.165 -17.8189 70.4942 -5.13493 542.767 62.9786 104.455 86.5201 -1218.11 ENERGY: 457300 6376.8025 12305.5961 5100.1900 261.3259 -113106.4320 932.1741 1.7798 0.0000 35015.4275 -53113.1361 306.7834 -88128.5636 -52924.8401 308.9045 -11841.8052 -3.1893 455912.3129 2.2034 3.2740 SMD 457400 -12.722 -13.3431 4.68377 0 0 -269.563 PRESSURE: 457400 -11570.9 -44.2711 75.2124 -44.2711 -11942.1 99.8855 80.7592 113.333 -14286.7 GPRESSURE: 457400 166.181 -123.136 -80.6463 -209.405 40.125 -51.3596 -78.3948 -20.5749 -1996.71 PRESSAVG: 457400 771.824 -45.6038 192.356 -45.6038 362.684 78.7618 195.103 91.6184 -1112.3 GPRESSAVG: 457400 773.788 -41.3507 196.304 -53.326 367.688 76.8516 189.116 81.8976 -1101 ENERGY: 457400 6445.5947 12089.5641 5080.7515 233.1361 -113358.5907 972.1248 0.7695 0.0000 35405.3299 -53131.3200 310.1995 -88536.6499 -52941.0020 308.6000 -12599.9052 -596.8004 455510.8712 7.4012 13.4937 SMD 457500 -13.0574 -13.48 4.43301 0 0 -252.209 PRESSURE: 457500 -11057.6 174.855 342.595 174.855 -11573.4 -58.2183 346.068 -50.4354 -13537.8 GPRESSURE: 457500 1223.01 234.806 167.713 141.693 682.834 -17.0432 178.475 -21.9547 -1154.29 PRESSAVG: 457500 748.469 -87.7805 217.017 -87.7805 523.198 -89.5715 219.936 -77.5846 -1322.58 GPRESSAVG: 457500 750.607 -88.0817 220.648 -83.6267 522.875 -75.649 221.287 -73.9632 -1317 ENERGY: 457500 6492.7140 12185.0118 5070.9538 232.6930 -113347.9439 1142.2298 1.1342 0.0000 35079.8313 -53143.3760 307.3477 -88223.2073 -52960.3762 308.7547 -12056.2348 250.5184 454601.5659 -16.9720 -14.5066 SMD 457600 -12.7369 -13.6757 4.45102 0 0 -253.53 PRESSURE: 457600 -11637.1 323.231 665.312 323.231 -12071 -105.179 671.153 -97.5134 -13646.8 GPRESSURE: 457600 680.559 196.425 526.985 -9.86481 342.686 30.0156 411.209 45.9933 -1433.05 PRESSAVG: 457600 679.593 19.6055 338.888 19.6055 414.986 -17.5003 345.076 -10.6913 -1064.98 GPRESSAVG: 457600 681.197 8.25006 328.275 24.4734 420.446 -15.3121 346.33 -10.335 -1072.33 ENERGY: 457600 6491.7480 12192.4173 5104.5697 265.7990 -113220.7049 986.1499 1.5457 0.0000 35159.7010 -53018.7743 308.0474 -88178.4754 -52843.6405 308.8693 -12451.6248 -136.6030 455427.5717 9.8663 9.7717 SMD 457700 -12.8381 -12.8684 4.37635 0 0 -248.412 PRESSURE: 457700 -11778.2 55.6372 493.273 55.6372 -12149 -315.501 495.041 -297.262 -13551.8 GPRESSURE: 457700 298.733 -34.611 431.977 81.393 306.308 -217.832 461.355 -189.734 -1568.09 PRESSAVG: 457700 677.432 13.0923 212.808 13.0923 532.879 -99.4996 217.281 -86.2365 -1238.37 GPRESSAVG: 457700 672.863 15.5546 220.742 2.91327 525.455 -98.9218 208.719 -84.3459 -1240.64 ENERGY: 457700 6517.4416 12142.1533 5129.7439 260.4331 -113297.8957 1152.6044 1.5740 0.0000 35078.9119 -53015.0334 307.3396 -88093.9453 -52828.4181 309.0742 -12493.0045 -321.0159 455794.5991 -9.3533 -14.1063 SMD 457800 -12.8511 -12.6875 4.85129 0 0 -281.48 PRESSURE: 457800 -12031.2 -139.664 272.556 -139.664 -12081 -267.335 276.75 -245.692 -13402.8 GPRESSURE: 457800 334.188 1.90271 184.054 -169.478 307.41 -246.622 123.696 -230.521 -1261.99 PRESSAVG: 457800 725.062 -19.673 238.18 -19.673 532.295 -76.5046 238.34 -54.1342 -1208.92 GPRESSAVG: 457800 724.056 -19.7902 234.93 -15.5802 529.737 -77.4591 249.407 -62.4672 -1216.18 ENERGY: 457800 6435.9634 12174.9835 5052.0993 242.1284 -113242.6193 1125.8697 1.3738 0.0000 35144.7708 -53065.4304 307.9166 -88210.2012 -52876.3470 309.1499 -12504.9669 -206.7971 456514.3331 16.1448 12.5366 SMD 457900 -12.6237 -12.8428 4.69584 0 0 -270.748 PRESSURE: 457900 -11651.2 -26.7223 610.791 -26.7223 -11933.9 -39.064 616.966 -18.3236 -13712.3 GPRESSURE: 457900 510.131 -132.19 278.392 -49.9778 232.591 70.3107 230.868 138.577 -1367.08 PRESSAVG: 457900 576.813 -60.6823 171.999 -60.6823 542.132 -7.81613 176.489 14.6128 -1211.6 GPRESSAVG: 457900 576.708 -56.316 169.357 -60.8506 539.385 -20.4078 175.924 22.3962 -1204.12 ENERGY: 457900 6445.3637 12210.2151 5036.0776 244.7564 -113221.0174 1186.2136 1.2184 0.0000 35002.8476 -53094.3250 306.6732 -88097.1726 -52902.1121 308.4011 -12432.4457 -208.1209 455946.1174 -30.8856 -29.3415 SMD 458000 -12.3382 -12.4736 4.29784 0 0 -243.166 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 458000 -11177.1 104.013 318.669 104.013 -11428.4 -406.946 320.907 -392.697 -13296.7 GPRESSURE: 458000 760.632 213.909 94.2682 46.0051 338.232 -260.377 79.7029 -208.736 -961.832 PRESSAVG: 458000 638.604 21.089 141.752 21.089 519.919 -20.5554 146.533 -1.13591 -1114.67 GPRESSAVG: 458000 639.675 13.2686 142.614 18.7945 520.325 -13.1976 146.36 -3.7833 -1107.61 TIMING: 458000 CPU: 10637.1, 0.0233091/step Wall: 10637.1, 0.0233091/step, 35.8831 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 458000 6485.0228 12245.7562 5040.0740 253.0773 -113430.0057 1275.3132 1.6739 0.0000 35115.5203 -53013.5679 307.6603 -88129.0883 -52836.5715 308.8718 -11967.3895 45.6776 455137.1075 14.6184 17.4647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 458000 WRITING COORDINATES TO DCD FILE AT STEP 458000 WRITING COORDINATES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART VELOCITIES SMD 458100 -12.0512 -13.1007 4.75256 0 0 -274.828 PRESSURE: 458100 -11222.4 -199.819 344.332 -199.819 -11748 223.92 345.644 249.545 -13080.4 GPRESSURE: 458100 489.561 106.905 108.907 -50.2732 250.487 209.799 247.23 203.72 -903.239 PRESSAVG: 458100 786.052 -40.4048 168.92 -40.4048 366.126 -4.90701 167.596 15.531 -1046.99 GPRESSAVG: 458100 786.136 -24.1661 173.569 -35.3327 377.059 -9.9421 170.304 20.8817 -1052.75 ENERGY: 458100 6442.1065 12143.6714 5037.8968 241.2454 -113515.0520 1158.5519 2.9630 0.0000 35474.4342 -53014.1829 310.8049 -88488.6171 -52826.2294 309.5077 -12016.9232 -54.3972 455737.1178 35.0631 36.8150 SMD 458200 -12.1165 -12.9641 4.46585 0 0 -254.978 PRESSURE: 458200 -11443.6 -44.6246 231.62 -44.6246 -11538.3 340.385 240.397 359.874 -13583.6 GPRESSURE: 458200 818.473 -62.547 108.867 -117.998 589.357 277.072 78.3177 226.029 -1162.55 PRESSAVG: 458200 613.732 19.2333 68.9902 19.2333 535.902 60.4701 74.083 82.0989 -1185.75 GPRESSAVG: 458200 620.332 12.2462 65.4147 14.6678 532.489 54.4216 63.8247 83.0207 -1180.17 ENERGY: 458200 6337.5467 12072.4423 5081.8258 220.8836 -113375.1475 1308.5778 1.1067 0.0000 35271.7362 -53081.0283 309.0290 -88352.7646 -52889.9735 309.6838 -12188.5088 81.7611 456078.3496 -12.0388 -9.1149 SMD 458300 -12.3125 -13.2854 4.38075 0 0 -249.134 PRESSURE: 458300 -11978.3 169.979 42.2058 169.979 -11824.9 -2.07791 49.9507 5.23969 -13560.6 GPRESSURE: 458300 372.02 184.588 -115.571 205.606 208.076 127.649 85.1809 11.645 -1308.76 PRESSAVG: 458300 514.197 82.4678 28.6632 82.4678 421.478 -5.91259 37.6529 8.40492 -1051.59 GPRESSAVG: 458300 515.701 84.6797 30.0255 78.2533 422.417 8.60243 48.664 0.689357 -1058.15 ENERGY: 458300 6362.1540 12127.8489 5084.4853 250.2936 -113417.9895 1274.8694 1.5438 0.0000 35202.1656 -53114.6289 308.4195 -88316.7945 -52927.1266 309.0827 -12454.6299 -242.8883 456199.9345 -38.6371 -40.0120 SMD 458400 -12.6154 -13.4986 4.4788 0 0 -256.016 PRESSURE: 458400 -12002.1 210.475 -357.505 210.475 -11291.4 -45.0509 -354.059 -33.4016 -13446.1 GPRESSURE: 458400 580.799 143.75 -186.048 115.147 772.511 100.99 -97.1663 128.477 -1180.97 PRESSAVG: 458400 703.173 117.652 54.9608 117.652 552.38 66.8409 59.4391 78.0615 -1138.39 GPRESSAVG: 458400 695.619 111.943 62.1273 124.518 541.27 64.0959 63.9972 82.9717 -1134.64 ENERGY: 458400 6380.1344 12191.3092 5075.2599 238.0836 -113442.9064 1277.7648 1.4182 0.0000 35202.8428 -53076.0935 308.4254 -88278.9363 -52887.0317 309.6005 -12246.5332 57.4460 456590.0656 39.0533 34.0839 SMD 458500 -11.8323 -13.0145 4.58471 0 0 -263.444 PRESSURE: 458500 -12309.9 460.869 32.0271 460.869 -12468.2 44.506 38.6371 63.7388 -13445.8 GPRESSURE: 458500 367.606 383.93 76.6281 213.112 141.836 128.711 -52.5045 98.9936 -1298.17 PRESSAVG: 458500 566.406 83.9924 106.751 83.9924 537.466 74.5265 112.179 87.3165 -1143.01 GPRESSAVG: 458500 571.844 84.2419 95.0166 76.1869 543.78 80.4526 106.946 81.614 -1145.16 ENERGY: 458500 6369.2717 12160.0062 5063.6702 260.1308 -113330.5819 1136.4735 1.3250 0.0000 35295.0459 -53044.6587 309.2332 -88339.7046 -52858.5159 309.1709 -12741.2919 -262.9110 456954.3955 -13.0475 -9.8456 SMD 458600 -11.8383 -12.4827 4.4066 0 0 -251.139 PRESSURE: 458600 -11946.8 286.914 236.13 286.914 -11707 -371.642 244.72 -359.572 -12531.3 GPRESSURE: 458600 766.609 100.271 260.261 11.7809 673.733 -364.217 309.274 -300.604 -374.816 PRESSAVG: 458600 589.089 31.5179 88.0572 31.5179 472.685 39.746 95.2863 56.6169 -1048.72 GPRESSAVG: 458600 588.28 31.3109 83.6961 37.2996 473.685 42.2246 96.9871 66.336 -1055.88 ENERGY: 458600 6401.7062 12107.5998 5116.4310 255.1077 -113720.2115 1496.7580 0.9350 0.0000 35295.8473 -53045.8265 309.2403 -88341.6739 -52866.3740 309.4072 -12061.6777 355.1752 456518.8499 4.3515 2.0289 SMD 458700 -11.8036 -12.7128 4.41287 0 0 -251.644 PRESSURE: 458700 -12019 -221.385 3.74152 -221.385 -11673.7 -97.828 -6.55836 -83.5892 -13211.9 GPRESSURE: 458700 431.915 -331.187 62.2332 -250.649 447.026 -119.136 4.33168 -89.233 -1184.46 PRESSAVG: 458700 592.128 12.0564 151.632 12.0564 439.215 -5.37111 151.027 5.74009 -1029.65 GPRESSAVG: 458700 584.203 11.9419 163.035 19.2811 434.515 -20.0548 149.531 10.4018 -1024.75 ENERGY: 458700 6476.5495 12092.0600 5096.9826 250.1047 -113441.0106 1321.4039 1.1577 0.0000 35173.2430 -53029.5092 308.1661 -88202.7522 -52847.2958 309.2273 -12301.5562 -101.8396 456657.1507 0.5629 -2.0112 SMD 458800 -11.9386 -12.7368 4.37243 0 0 -248.903 PRESSURE: 458800 -12088.2 286.615 353.629 286.615 -11233 241.017 347.554 255.066 -13669.1 GPRESSURE: 458800 432.362 426.716 237.157 303.473 572.482 245.646 94.1255 295.217 -1635.27 PRESSAVG: 458800 594.348 -9.13961 87.2712 -9.13961 577.621 72.0313 78.126 84.5202 -1181.36 GPRESSAVG: 458800 598.862 -9.06723 94.3418 -16.96 576.84 75.6045 71.8488 84.4209 -1178.83 ENERGY: 458800 6330.1893 12186.1750 5072.5661 243.2581 -113690.5310 1333.7891 1.3017 0.0000 35438.5615 -53084.6903 310.4906 -88523.2518 -52897.1824 309.2328 -12330.0974 -210.1422 457060.0046 -3.1299 -1.0439 SMD 458900 -12.2125 -12.6284 4.37052 0 0 -248.84 PRESSURE: 458900 -11825.5 -197.479 -108.414 -197.479 -11644.6 138.276 -107.484 155.13 -13256.9 GPRESSURE: 458900 355.876 -364.945 -122.535 -143.232 105.759 178.708 14.8838 -5.47382 -1337.54 PRESSAVG: 458900 594.094 -42.7286 33.9879 -42.7286 552.343 58.3345 27.97 76.0026 -1166.74 GPRESSAVG: 458900 593.569 -40.6828 24.9807 -42.0969 555.724 57.1388 35.379 74.2039 -1166.7 ENERGY: 458900 6391.3095 12224.8814 5062.1716 237.6927 -113345.3491 1101.9944 1.5241 0.0000 35308.0764 -53017.6989 309.3474 -88325.7754 -52836.5024 309.1004 -12242.3467 -291.9700 457132.2543 -6.7684 -5.8009 SMD 459000 -12.0117 -12.8238 4.41684 0 0 -252.128 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 459000 -11203.1 2.16614 -27.8151 2.16614 -11476.6 -34.5487 -32.9758 -19.2836 -12822.4 GPRESSURE: 459000 1023.83 -213.291 16.3338 -110.564 757.167 154.175 107.495 55.5214 -741.441 PRESSAVG: 459000 677.054 -92.6541 62.0985 -92.6541 563.292 54.2352 61.315 68.9723 -1157.7 GPRESSAVG: 459000 679.806 -85.2697 65.035 -90.4598 563.868 54.9104 64.7615 61.5206 -1158.08 TIMING: 459000 CPU: 10660.4, 0.0232716/step Wall: 10660.4, 0.0232716/step, 35.8189 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 459000 6369.9498 12151.8971 5016.2968 243.4273 -113514.9476 1290.3024 1.0185 0.0000 35338.6815 -53103.3742 309.6155 -88442.0556 -52915.2774 309.2125 -11834.0355 346.5176 456331.7873 27.5501 28.5317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 459000 WRITING COORDINATES TO DCD FILE AT STEP 459000 WRITING COORDINATES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART VELOCITIES SMD 459100 -12.0201 -13.1039 4.25635 0 0 -241.047 PRESSURE: 459100 -11522.6 -81.5441 341.971 -81.5441 -11953.1 149.876 339.532 171.244 -12997.1 GPRESSURE: 459100 721.646 -138.248 242.945 -139.337 630.539 164.937 199.99 405.788 -990.856 PRESSAVG: 459100 628.149 -59.4116 118.753 -59.4116 460.533 12.1396 114.284 31.0732 -1127.36 GPRESSAVG: 459100 624.82 -57.8911 122.006 -56.1844 469.235 11.2743 100.42 35.704 -1133.37 ENERGY: 459100 6327.3930 12222.0137 4971.2520 257.5024 -113451.7971 1421.1819 1.1722 0.0000 35094.7780 -53156.5039 307.4786 -88251.2820 -52970.3198 308.5191 -12157.5891 120.4427 456686.4428 -12.8935 -13.1049 SMD 459200 -12.2808 -13.4851 4.43243 0 0 -253.35 PRESSURE: 459200 -11887.1 -27.0873 -93.0477 -27.0873 -12304.3 -392.038 -102.572 -372.871 -13089.5 GPRESSURE: 459200 317.353 123.411 16.4825 32.0554 140.375 -285.074 48.4926 -125.885 -851.258 PRESSAVG: 459200 664.016 -156.051 67.2297 -156.051 505.526 -12.7569 60.947 6.62656 -1175.53 GPRESSAVG: 459200 665.318 -168.101 61.5706 -151.937 503.771 -7.89875 68.0844 5.06734 -1171.65 ENERGY: 459200 6363.3661 12317.2450 5055.1803 252.7300 -113456.5712 1200.4746 1.8533 0.0000 35080.3291 -53185.3928 307.3520 -88265.7219 -52996.1860 307.7833 -12426.9623 -131.1765 456200.8916 -1.9944 -0.8537 SMD 459300 -11.949 -13.2067 4.48532 0 0 -257.094 PRESSURE: 459300 -11402.5 -452.568 -168.267 -452.568 -12020.3 57.416 -171.112 73.8842 -13251.2 GPRESSURE: 459300 656.724 -233.336 -106.677 -85.6219 281.8 292.219 -8.73578 22.6416 -1176.04 PRESSAVG: 459300 518.609 -98.1607 89.294 -98.1607 577.006 108.647 83.7427 125.303 -1133.55 GPRESSAVG: 459300 518.842 -96.7564 95.8696 -111.349 570.952 107.018 86.9873 127.606 -1137.45 ENERGY: 459300 6411.8051 12157.2774 5007.9310 242.2746 -113150.5949 934.3132 1.4746 0.0000 35165.6847 -53229.8343 308.0999 -88395.5190 -53039.0323 308.5703 -12224.6717 -79.1717 456695.5423 -12.6436 -15.8848 SMD 459400 -12.3991 -12.7791 4.37807 0 0 -249.713 PRESSURE: 459400 -12120.2 -385.662 10.0096 -385.662 -11646.8 -243.391 4.14291 -233.532 -13487.8 GPRESSURE: 459400 91.0795 -195.753 -164.912 -171.76 474.897 -230.479 -14.5826 -81.5721 -1211.26 PRESSAVG: 459400 511.149 -180.692 147.481 -180.692 610.473 49.686 143.08 60.2351 -1107.7 GPRESSAVG: 459400 511.557 -171.638 140.863 -164.958 610.662 40.3976 142.366 57.5986 -1110.76 ENERGY: 459400 6368.8181 12154.1445 5029.3302 226.2184 -113334.6804 1165.7759 2.3462 0.0000 35245.1827 -53142.8642 308.7964 -88388.0470 -52955.2706 308.5148 -12418.2545 -215.0954 456659.9250 4.6396 3.8205 SMD 459500 -12.5591 -13.1303 4.88572 0 0 -285.053 PRESSURE: 459500 -12126.3 192.35 406.127 192.35 -12222.6 282.402 404.902 299.344 -12743.1 GPRESSURE: 459500 89.3673 82.7241 301.915 18.4991 268.052 241.301 429.151 205.773 -631.186 PRESSAVG: 459500 509.627 -113.886 39.8233 -113.886 641.593 41.3555 35.8109 56.7795 -1112.75 GPRESSAVG: 459500 513.437 -117.937 44.047 -120.881 644.097 37.4377 38.9771 55.3535 -1113.69 ENERGY: 459500 6397.4065 12209.6481 5022.0414 251.3066 -113029.7355 1096.0665 1.4271 0.0000 34986.6654 -53065.1740 306.5314 -88051.8394 -52890.7204 308.7611 -12363.9736 -91.2556 457130.9935 12.8227 14.6145 SMD 459600 -11.9839 -13.1108 4.68627 0 0 -271.265 PRESSURE: 459600 -11953.3 199.11 340.346 199.11 -12438.6 267.969 335.771 279.809 -13016.3 GPRESSURE: 459600 95.7361 9.81474 47.2477 151.696 285.774 201.062 339.166 483.338 -1051.47 PRESSAVG: 459600 473.388 -85.6946 168.332 -85.6946 512.648 83.7627 166.917 103.506 -978.728 GPRESSAVG: 459600 472.511 -83.0455 169.868 -89.3124 517.595 84.2471 152.824 108.537 -982.988 ENERGY: 459600 6507.9190 12174.0557 5026.0676 244.3627 -112942.5666 948.0623 0.7477 0.0000 35101.2802 -52940.0714 307.5356 -88041.3517 -52760.3419 308.1132 -12469.4147 -223.3210 457243.7924 2.4358 2.3724 SMD 459700 -11.6848 -13.3134 4.16477 0 0 -235.101 PRESSURE: 459700 -11606.5 75.8236 -0.313843 75.8236 -11353 -107.759 -6.18484 -102.854 -13124.9 GPRESSURE: 459700 568.828 160.887 119.869 137.653 888.316 -22.4349 -77.0872 -3.48637 -1058.59 PRESSAVG: 459700 468.891 -48.758 125.246 -48.758 553.022 73.3141 119.838 81.0598 -1055.94 GPRESSAVG: 459700 468.114 -54.5358 115.273 -36.6277 546.497 78.9779 129.443 77.083 -1044.23 ENERGY: 459700 6455.6141 12235.9894 5099.2662 251.5175 -113629.6443 1484.6045 0.8005 0.0000 35147.1974 -52954.6549 307.9379 -88101.8522 -52774.9016 309.0101 -12028.1504 132.8497 456216.8101 -11.3434 -9.8726 SMD 459800 -12.0784 -13.3761 4.6003 0 0 -265.431 PRESSURE: 459800 -11673.7 -261.465 -217.744 -261.465 -11776.1 73.6448 -213.08 82.148 -13925.8 GPRESSURE: 459800 449.74 103.627 -243.73 -29.8609 145.87 35.27 -249.234 13.9653 -1683.17 PRESSAVG: 459800 520.815 -16.4924 16.888 -16.4924 581.99 3.84795 16.5384 11.3 -1047.7 GPRESSAVG: 459800 520.407 -19.522 25.6264 -23.402 577.581 3.52915 6.52194 21.0899 -1050.52 ENERGY: 459800 6374.9859 12188.3150 5047.0420 251.3654 -113185.1766 1140.8763 0.6280 0.0000 35256.7803 -52925.1837 308.8980 -88181.9640 -52741.8386 309.6060 -12458.5064 -362.5204 457493.3066 18.3701 15.8241 SMD 459900 -12.2211 -13.1928 4.52953 0 0 -260.583 PRESSURE: 459900 -11818.7 -30.6284 29.1515 -30.6284 -11326.8 62.1597 31.5362 78.2314 -13040.3 GPRESSURE: 459900 372.154 82.3373 -212.776 46.3388 607.173 196.543 -108.757 279.284 -992.459 PRESSAVG: 459900 547.785 -76.9326 62.2257 -76.9326 597.442 54.3389 63.2586 66.706 -1150.56 GPRESSAVG: 459900 544.3 -68.5854 67.6065 -79.4296 597.149 63.7144 67.0998 58.1149 -1147.79 ENERGY: 459900 6343.5111 12290.6590 5044.4982 237.3858 -113379.2757 1306.8404 1.0204 0.0000 35193.8940 -52961.4667 308.3470 -88155.3607 -52777.4970 309.3973 -12061.9327 -4.3773 455777.7023 -1.7772 -2.1149 SMDTITLE: TS CURRENT_POSITION FORCE SMD 460000 -12.0785 -13.3312 4.19585 0 0 -237.469 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 460000 -11694.2 -377.894 382.821 -377.894 -12093.5 428.602 379.795 445.608 -13477.7 GPRESSURE: 460000 356.471 -340.243 -28.4791 -398.269 287.848 358.254 64.3456 333.538 -1462.43 PRESSAVG: 460000 558.746 -206.9 97.1048 -206.9 596.237 -4.31294 96.4526 10.7334 -1077.99 GPRESSAVG: 460000 562.971 -210.009 73.0142 -217.446 596.102 -7.841 107.159 6.24834 -1083.8 TIMING: 460000 CPU: 10683.6, 0.0232021/step Wall: 10683.6, 0.0232021/step, 35.7054 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460000 6403.6120 12218.0830 5061.8006 243.2497 -113537.1396 1378.8079 1.8128 0.0000 35272.9970 -52956.7767 309.0401 -88229.7736 -52766.8920 309.2899 -12421.8218 -272.7047 455430.8334 25.6647 25.0908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING COORDINATES TO DCD FILE AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES SMD 460100 -11.832 -13.6883 4.49923 0 0 -258.617 PRESSURE: 460100 -11166.4 -369.243 189.061 -369.243 -11088.1 -35.7181 187.225 -25.746 -12879 GPRESSURE: 460100 809.44 -381.393 108.115 -250.184 1030.99 64.8984 171.982 30.4455 -605.932 PRESSAVG: 460100 547.831 -114.523 10.1926 -114.523 556.815 -9.44256 8.78541 3.86128 -1180.79 GPRESSAVG: 460100 541.587 -120.216 25.4474 -99.7752 563.641 -10.2116 9.09873 13.4792 -1174.36 ENERGY: 460100 6384.6945 12159.0505 5169.7674 245.9407 -113428.5327 1420.6396 1.8224 0.0000 35189.2063 -52857.4112 308.3059 -88046.6175 -52672.8829 309.4899 -11711.1770 411.4981 454945.5925 -25.3822 -23.0451 SMD 460200 -12.223 -13.4953 4.22831 0 0 -239.863 PRESSURE: 460200 -11594.8 -197.04 187.038 -197.04 -11000.1 -210.43 185.03 -199.693 -12983.1 GPRESSURE: 460200 619.423 48.8111 4.22782 -210.914 1094.8 -206.74 73.0822 -214.641 -722.13 PRESSAVG: 460200 606.621 -89.1656 -2.79863 -89.1656 635.614 -59.0119 -5.3411 -50.9652 -1183.83 GPRESSAVG: 460200 607.645 -87.578 3.25754 -90.9488 635.689 -58.4075 -13.1946 -53.6022 -1176.13 ENERGY: 460200 6435.2494 12199.5651 5042.4280 265.0625 -113452.5760 1382.5137 0.8056 0.0000 35225.9101 -52901.0415 308.6275 -88126.9517 -52715.7817 310.0732 -11859.3467 330.6985 455013.0476 19.4694 22.4017 LDB: ============= START OF LOAD BALANCING ============== 10732.6 LDB: ============== END OF LOAD BALANCING =============== 10732.6 SMD 460300 -12.3773 -13.8017 4.3587 0 0 -248.992 PRESSURE: 460300 -11657.4 -265.674 63.8519 -265.674 -11712.7 232.502 59.8311 246.535 -12545.1 GPRESSURE: 460300 796.445 -270.964 -24.2031 -262.327 693.697 123.187 37.535 164.515 -611.945 PRESSAVG: 460300 512.802 -141.689 80.34 -141.689 666.978 31.8521 78.284 43.607 -1146.19 GPRESSAVG: 460300 519.611 -143.337 75.2889 -137.136 669.045 31.8257 80.9067 43.2071 -1152.83 ENERGY: 460300 6385.9004 12324.7664 5039.3964 255.6462 -113504.1239 1453.0453 1.0681 0.0000 35240.3288 -52803.9722 308.7538 -88044.3011 -52616.0353 310.5822 -11971.7551 292.7324 455663.7421 11.1964 11.9415 LDB: ============= START OF LOAD BALANCING ============== 10734.9 LDB: TIME 10734.9 LOAD: AVG 1.54127 MAX 1.58854 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25855 LDB: TIME 10734.9 LOAD: AVG 1.54127 MAX 1.58854 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25855 LDB: ============== END OF LOAD BALANCING =============== 10734.9 SMD 460400 -12.2578 -13.7108 4.05611 0 0 -228.038 PRESSURE: 460400 -11938.2 -327.646 26.8569 -327.646 -11686.5 162.309 26.9092 180.662 -13006.3 GPRESSURE: 460400 465.782 -226.563 118.561 -135.166 694.253 221.931 99.0484 67.8486 -928.958 PRESSAVG: 460400 488.783 -146.87 159.56 -146.87 668.698 124.524 156.446 138.819 -1058.83 GPRESSAVG: 460400 485.986 -146.519 158.401 -152.643 673.677 125.487 160.01 134.253 -1062.67 ENERGY: 460400 6427.1688 12254.4287 5048.0006 247.2148 -113426.8428 1462.3550 0.8652 0.0000 35250.6275 -52736.1822 308.8441 -87986.8096 -52554.1139 309.3869 -12210.3176 77.0256 457105.8059 32.8837 32.3299 SMD 460500 -12.0693 -13.8657 4.26979 0 0 -242.954 PRESSURE: 460500 -11730.5 44.4945 -62.449 44.4945 -11690 -394.788 -63.8363 -368.344 -13588.7 GPRESSURE: 460500 448.973 118.351 88.1908 -3.58214 760.332 -14.9482 36.2703 -239.226 -1461.16 PRESSAVG: 460500 605.194 -173.838 -11.5538 -173.838 577.868 -52.879 -9.968 -32.0142 -1269.97 GPRESSAVG: 460500 605.005 -169.913 -7.91677 -182.417 570.625 -51.559 -18.579 -26.5232 -1266.9 ENERGY: 460500 6414.5942 12254.8822 5043.9517 253.0756 -113601.1352 1512.2226 1.9264 0.0000 35340.7198 -52779.7627 309.6334 -88120.4825 -52597.2707 310.3936 -12336.4129 -83.9528 457264.6974 -28.9678 -30.4247 SMD 460600 -11.9189 -13.4405 4.13593 0 0 -233.723 PRESSURE: 460600 -11592.8 -428.388 -457.373 -428.388 -11782.6 -1.79507 -458.645 12.5371 -13014.3 GPRESSURE: 460600 726.707 -251.193 -246.391 -258.018 605.233 -36.9512 -240.883 -10.6645 -931.485 PRESSAVG: 460600 698.568 -197.111 33.21 -197.111 564.33 20.6154 30.1704 39.9035 -1241.41 GPRESSAVG: 460600 697.6 -201.382 36.6589 -190.739 559.825 22.2168 38.0569 41.3922 -1241.96 ENERGY: 460600 6415.9007 12068.7010 5032.4948 240.4450 -113430.9098 1216.4805 1.3554 0.0000 35665.8006 -52789.7318 312.4816 -88455.5323 -52601.7667 311.0515 -12129.9246 133.4851 456586.0180 7.1621 5.1543 SMD 460700 -11.9446 -13.4187 4.24982 0 0 -241.705 PRESSURE: 460700 -11609 -57.1027 124.858 -57.1027 -11844.4 -248.878 123.886 -231.124 -13524.4 GPRESSURE: 460700 641.186 -92.4665 304.102 -76.4634 316.47 -208.166 338.652 -102.178 -1431.78 PRESSAVG: 460700 650.535 -100.248 45.9036 -100.248 551.556 43.8295 45.1897 59.7489 -1209.53 GPRESSAVG: 460700 656.137 -93.6669 49.9419 -100.307 545.467 42.2741 41.1256 61.9478 -1214.02 ENERGY: 460700 6466.2863 12202.1038 5043.3541 249.3875 -113373.1716 1295.1675 1.2236 0.0000 35268.0375 -52847.6114 308.9966 -88115.6489 -52662.8887 310.5571 -12325.9102 -158.0428 456181.5160 -2.4791 -4.1375 SMD 460800 -11.6607 -13.5156 4.23183 0 0 -240.525 PRESSURE: 460800 -11469.1 -517.171 183.558 -517.171 -11075.1 340.757 176.046 362.652 -13594.6 GPRESSURE: 460800 839.567 -408.756 213.174 -305.239 946.83 189.053 316.133 -7.91048 -1316.65 PRESSAVG: 460800 544.569 -114.974 77.262 -114.974 637.527 57.6078 74.2298 78.4918 -1200.4 GPRESSAVG: 460800 537.386 -109.573 73.1262 -122.4 641.49 57.7791 72.4015 63.9415 -1192.09 ENERGY: 460800 6512.5077 12195.0790 5035.5176 233.1034 -113524.9656 1390.3889 1.4363 0.0000 35294.0716 -52862.8610 309.2247 -88156.9326 -52681.2634 310.6471 -12046.2493 156.5812 455523.0766 -6.1025 -4.4040 SMD 460900 -11.7521 -13.5709 4.4035 0 0 -252.522 PRESSURE: 460900 -12132.3 -246.235 175.935 -246.235 -11633.6 -173.698 181.301 -162.112 -13426.8 GPRESSURE: 460900 102.126 34.858 352.258 -17.3086 621.163 -141.375 196.348 -12.5968 -1380.53 PRESSAVG: 460900 600.129 -52.8356 121.448 -52.8356 750.455 72.7496 118.591 89.2851 -1237.93 GPRESSAVG: 460900 604.073 -60.737 119.402 -51.5304 760.486 73.4294 120.516 94.1933 -1238.27 ENERGY: 460900 6410.9177 12269.6754 5048.3361 228.2096 -113276.9427 1267.9498 0.9633 0.0000 35168.7638 -52882.1270 308.1268 -88050.8908 -52696.6905 310.0340 -12397.5674 -219.0812 456913.7669 37.5518 42.0971 SMD 461000 -11.7858 -13.6407 4.54692 0 0 -262.555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 461000 -11606.3 -92.6138 340.018 -92.6138 -11403.3 -51.3833 333.112 -31.6143 -13330 GPRESSURE: 461000 738.755 32.6975 493.608 50.5157 782.843 -32.1083 168.867 -233.801 -1224.11 PRESSAVG: 461000 467.329 -10.2008 53.8596 -10.2008 694.368 34.0213 51.3906 48.2392 -1174.04 GPRESSAVG: 461000 468.052 -6.63776 51.246 -10.4311 688.007 34.0748 41.491 56.2754 -1173.18 TIMING: 461000 CPU: 10706.7, 0.0231682/step Wall: 10706.7, 0.0231682/step, 35.6468 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 461000 6396.0373 12198.6196 5047.6707 239.8165 -113292.8715 1234.0147 1.5058 0.0000 35275.4539 -52899.7529 309.0616 -88175.2068 -52708.2514 308.8917 -12113.2189 99.1620 456969.8999 -4.1126 -5.7057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 461000 WRITING COORDINATES TO DCD FILE AT STEP 461000 WRITING COORDINATES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART VELOCITIES SMD 461100 -12.0594 -13.5048 4.61925 0 0 -267.651 PRESSURE: 461100 -11717.5 54.2416 97.4349 54.2416 -11873.9 -260.863 90.2009 -236.264 -13111.4 GPRESSURE: 461100 726.463 -88.9481 155.112 221.669 376.986 -118.537 140.445 -182.833 -1150.33 PRESSAVG: 461100 711.45 -45.3596 92.8365 -45.3596 591.085 24.7715 85.2635 47.5538 -1153.53 GPRESSAVG: 461100 708.204 -50.1586 91.2689 -41.8975 594.296 22.8235 89.0196 36.6692 -1157.69 ENERGY: 461100 6369.2709 12167.6270 5070.6500 254.7378 -113552.2817 1415.2599 2.4333 0.0000 35300.9554 -52971.3474 309.2850 -88272.3028 -52789.3837 309.0660 -12234.2756 -15.6283 456964.4913 49.6685 48.2684 SMD 461200 -12.2421 -13.2398 4.54039 0 0 -262.241 PRESSURE: 461200 -12028.2 239.294 55.3471 239.294 -12070 46.8727 58.8283 71.9195 -13735.7 GPRESSURE: 461200 -6.05502 101.415 -52.811 141.579 185.594 137.224 54.1481 129.756 -1502.72 PRESSAVG: 461200 695.05 -85.0564 132.948 -85.0564 497.635 -7.26467 130.193 20.6238 -1186.35 GPRESSAVG: 461200 686.479 -93.0524 116.606 -85.9557 498.797 -11.6414 138.159 19.7122 -1186.78 ENERGY: 461200 6374.8853 12340.0749 5046.1458 242.9674 -113518.6475 1175.1837 3.1578 0.0000 35244.9101 -53091.3224 308.7940 -88336.2326 -52902.5927 309.3613 -12611.2916 -441.0603 457737.6413 2.1104 -0.5019 SMD 461300 -12.2014 -13.3497 4.66022 0 0 -270.636 PRESSURE: 461300 -11085.7 69.9209 129.098 69.9209 -11586.4 192.465 123.347 213.189 -12792 GPRESSURE: 461300 1002.81 80.8077 64.6285 -130.001 812.621 132.653 108.159 55.0215 -742.978 PRESSAVG: 461300 608.545 -58.6046 56.9467 -58.6046 505.026 103.528 54.6316 126.841 -1023.79 GPRESSAVG: 461300 620.49 -54.646 67.803 -53.1564 497.793 100.05 45.72 129.471 -1020.44 ENERGY: 461300 6331.5708 12253.0266 5078.5330 236.3535 -113620.7555 1405.9500 1.8811 0.0000 35170.3130 -53143.1275 308.1404 -88313.4405 -52955.8224 308.1210 -11821.3828 357.4849 457195.9675 29.9269 32.6153 SMD 461400 -12.1756 -13.8628 4.35436 0 0 -249.455 PRESSURE: 461400 -12140 222.166 -1.63615 222.166 -12093.8 205.212 -6.21652 212.044 -13788.7 GPRESSURE: 461400 153.689 161.73 120.384 95.8415 660.911 0.0294706 19.6814 -184.607 -1523.27 PRESSAVG: 461400 603.411 -8.26436 -22.3709 -8.26436 467.936 80.0343 -30.87 90.919 -1223.41 GPRESSAVG: 461400 599.918 -12.3184 -15.897 -4.79398 468.595 87.0278 -24.2364 95.7585 -1221.35 ENERGY: 461400 6394.5678 12069.6412 5051.7526 238.2890 -113416.0350 1350.3427 0.4042 0.0000 35181.9851 -53129.0525 308.2427 -88311.0376 -52941.9451 308.2589 -12674.1450 -236.2227 456899.8017 -50.6890 -50.9463 SMD 461500 -12.0525 -13.7488 4.37026 0 0 -250.629 PRESSURE: 461500 -11895.1 92.3105 -176.043 92.3105 -12405.3 215.483 -178.099 218.598 -13023.3 GPRESSURE: 461500 511.088 237.886 -58.8301 -79.7631 241.947 250.408 -204.08 -66.2507 -1099.98 PRESSAVG: 461500 645.872 -111.255 -7.78872 -111.255 511.056 -3.56034 -12.7162 2.39905 -1177.05 GPRESSAVG: 461500 637.142 -92.7139 -2.97311 -120.862 516.019 -8.66179 -19.6287 -10.4522 -1177.13 ENERGY: 461500 6356.1130 12158.0087 5067.9588 252.0116 -113621.2088 1357.7310 1.3092 0.0000 35230.6119 -53197.4646 308.6687 -88428.0765 -53010.6534 308.4089 -12441.2324 -115.6471 455561.1432 -6.7062 -7.9906 SMD 461600 -12.7666 -13.3635 4.17839 0 0 -237.368 PRESSURE: 461600 -11357 26.7086 103.541 26.7086 -11860.2 -328.564 104.498 -328.223 -13113.5 GPRESSURE: 461600 714.077 15.7812 196.658 57.6145 239.728 -82.4774 34.3131 -183.034 -1265.47 PRESSAVG: 461600 540.258 -95.949 34.5769 -95.949 531.318 3.08608 34.1961 3.12495 -896.692 GPRESSAVG: 461600 538.803 -114.848 22.535 -100.163 524.778 8.70966 41.9727 17.7114 -901.275 ENERGY: 461600 6287.0871 12206.6690 5089.9164 225.4790 -113187.7001 1022.4849 1.1436 0.0000 35141.2703 -53213.6498 307.8860 -88354.9201 -53028.6414 308.6830 -12110.2196 -103.8868 456793.5210 58.2945 54.1021 SMD 461700 -12.6223 -13.363 4.31002 0 0 -246.583 PRESSURE: 461700 -11697.5 -55.0622 113.214 -55.0622 -12066.4 124.575 110.125 123.456 -13379.9 GPRESSURE: 461700 239.591 -96.6089 75.2555 -254.875 301.744 112.811 81.1952 158.579 -1340.74 PRESSAVG: 461700 533.177 0.963031 34.3361 0.963031 459.856 -43.4411 28.9362 -43.582 -981.699 GPRESSAVG: 461700 537.011 1.26924 47.0673 7.14926 466.694 -41.2465 26.6914 -39.0895 -982.6 ENERGY: 461700 6369.8910 12241.7873 5131.6471 245.0116 -113427.4434 1194.3757 1.2341 0.0000 35048.8362 -53194.6605 307.0761 -88243.4967 -53012.0426 308.2250 -12381.2524 -266.4689 456308.9749 3.7782 7.0348 SMD 461800 -11.8218 -13.5607 3.8746 0 0 -216.399 PRESSURE: 461800 -11387.8 -141.98 -131.127 -141.98 -11881 -263.782 -130.838 -264.006 -12454.6 GPRESSURE: 461800 817.432 -19.3159 -28.9355 -94.5238 489.75 90.9195 -9.78817 -50.9742 -486.549 PRESSAVG: 461800 640.845 -104.986 150.505 -104.986 513.794 -18.6255 151.586 -23.2487 -1083.32 GPRESSAVG: 461800 639.341 -99.7084 157.294 -107.474 516.783 -22.2421 142.284 -22.8408 -1083.58 ENERGY: 461800 6317.4333 12174.1675 5041.0017 239.0963 -113282.5372 1163.1082 1.6065 0.0000 35164.6928 -53181.4310 308.0912 -88346.1237 -52992.3131 308.1978 -11907.7979 273.5444 455747.0619 23.7728 24.1800 SMD 461900 -12.1176 -13.5801 4.14166 0 0 -235.024 PRESSURE: 461900 -12020.4 -253.62 108.868 -253.62 -11905.6 -101.35 111.346 -105.489 -12901.6 GPRESSURE: 461900 236.18 -79.4205 231.908 -29.8121 158.192 218.457 27.2883 15.9875 -951.233 PRESSAVG: 461900 521.486 -67.2103 63.3238 -67.2103 468.547 2.78344 64.4497 1.552 -1045.89 GPRESSAVG: 461900 529.833 -70.6505 52.1761 -50.8444 460.818 2.73548 69.9126 1.83433 -1047.64 ENERGY: 461900 6368.6586 12252.7011 5067.0584 251.9967 -113474.3465 1246.8959 3.3469 0.0000 35116.6617 -53167.0272 307.6703 -88283.6889 -52985.1193 307.7629 -12275.8735 -185.6203 455675.1682 -18.6175 -18.9970 SMD 462000 -12.012 -13.0215 4.13848 0 0 -234.872 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 462000 -11856.9 -89.1544 -119.114 -89.1544 -11539.6 -59.3715 -118.421 -55.4023 -13022 GPRESSURE: 462000 515.837 -141.941 210.763 -89.4865 684.949 38.3834 -47.2815 -70.6781 -927.301 PRESSAVG: 462000 508.481 -162.818 73.7189 -162.818 479.715 43.7155 75.2208 44.7324 -1060.3 GPRESSAVG: 462000 508.962 -163.753 71.9844 -173.788 479.982 41.6272 76.1863 32.7035 -1055.8 TIMING: 462000 CPU: 10730, 0.0232494/step Wall: 10730, 0.0232494/step, 35.7653 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 462000 6295.2001 12106.8845 5108.9068 250.1404 -113219.4900 1241.3785 2.6712 0.0000 35026.3643 -53187.9442 306.8792 -88214.3085 -53003.4572 308.3846 -12139.4749 91.1619 454921.9071 -24.0342 -22.2840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 462000 WRITING COORDINATES TO DCD FILE AT STEP 462000 WRITING COORDINATES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART VELOCITIES SMD 462100 -12.1341 -12.8489 4.30735 0 0 -246.674 PRESSURE: 462100 -11513.5 177.484 -149.973 177.484 -11497.1 -24.2026 -148.946 -21.667 -13054.9 GPRESSURE: 462100 657.432 168.032 -142.05 140.052 655.703 -19.5247 -13.0908 -173.11 -828.416 PRESSAVG: 462100 500.715 16.532 18.0253 16.532 659.715 -74.6758 19.0898 -73.1594 -1085.83 GPRESSAVG: 462100 495.306 18.8188 12.9658 4.57028 664.781 -77.4812 21.0553 -68.2248 -1082.51 ENERGY: 462100 6300.7952 12233.1327 4999.3364 234.0733 -113415.1345 1403.9680 2.9456 0.0000 35113.8959 -53126.9874 307.6461 -88240.8833 -52945.4876 308.9952 -12021.8293 161.5729 454654.8111 24.8672 25.8578 SMD 462200 -12.5153 -12.8157 4.47483 0 0 -258.38 PRESSURE: 462200 -11624 -359.036 -114.982 -359.036 -11723 -210.378 -118.242 -207.436 -13208.3 GPRESSURE: 462200 536.583 -268.225 -144.572 -314.809 719.828 -228.968 -44.6915 -148.158 -1194.08 PRESSAVG: 462200 596.671 33.4847 -14.4878 33.4847 546.915 16.5995 -13.3999 19.8404 -1247.31 GPRESSAVG: 462200 597.857 25.2807 -14.7066 48.7663 536.401 26.3185 -13.1368 23.3977 -1250.66 ENERGY: 462200 6375.3527 12113.6548 5089.3216 226.3902 -113372.7221 1290.6875 1.6626 0.0000 35205.8355 -53069.8172 308.4516 -88275.6527 -52884.2228 308.9795 -12185.0836 20.7757 455322.2175 -34.5754 -38.8013 SMD 462300 -12.1117 -12.9565 4.17978 0 0 -237.95 PRESSURE: 462300 -11834.5 120.643 -14.5046 120.643 -11892.3 -452.761 -8.66354 -456.013 -13371.3 GPRESSURE: 462300 429.647 31.9532 -167.342 -94.1565 448.261 -333.35 -9.73628 -195.021 -1253.71 PRESSAVG: 462300 596.033 -4.69745 20.1223 -4.69745 602.578 -38.6884 20.4804 -36.618 -1197.03 GPRESSAVG: 462300 594.811 2.41318 24.7553 -12.0154 609.495 -39.3852 19.4908 -30.2773 -1196.15 ENERGY: 462300 6356.1194 12166.3612 5071.0006 236.1646 -113511.1629 1390.5488 1.4434 0.0000 35229.6159 -53059.9090 308.6600 -88289.5249 -52875.3292 308.8481 -12366.0440 -125.2680 457159.6558 0.5264 2.7183 SMD 462400 -11.9037 -12.9176 4.18601 0 0 -238.452 PRESSURE: 462400 -11605.6 -158.645 130.774 -158.645 -11674.4 176.355 127.849 184.163 -13455.4 GPRESSURE: 462400 560.969 -255.893 105.265 -129.342 340.027 128.909 60.8777 88.6451 -1443.74 PRESSAVG: 462400 714.526 -3.31433 -1.80821 -3.31433 569.124 -27.8097 -0.692547 -25.6872 -1114.28 GPRESSAVG: 462400 718.468 3.02635 1.602 -3.96228 567.42 -38.3488 -4.90897 -38.5244 -1121.31 ENERGY: 462400 6422.7203 12131.1859 5025.4528 250.3009 -113295.4910 1207.6687 1.1251 0.0000 35202.6683 -53054.3691 308.4239 -88257.0373 -52876.2447 308.3645 -12245.1134 -180.9145 456873.0141 56.4554 54.8602 SMD 462500 -12.0435 -13.0415 4.06712 0 0 -230.261 PRESSURE: 462500 -11587.1 294.935 -125.511 294.935 -11362.1 -108.492 -131.092 -102.497 -13850.9 GPRESSURE: 462500 375.658 144.957 17.2457 -7.26101 542.216 -54.6058 6.22659 -160.113 -1446.66 PRESSAVG: 462500 612.922 19.7512 -58.9139 19.7512 549.776 39.6594 -63.6848 44.7471 -1191.75 GPRESSAVG: 462500 607.705 7.40891 -65.9942 21.6554 545.317 42.9441 -56.3437 40.8713 -1188.03 ENERGY: 462500 6429.5884 12200.4474 5061.7082 233.6860 -113154.1373 1144.0407 1.4556 0.0000 35022.6239 -53060.5871 306.8464 -88083.2110 -52880.6630 309.0954 -12266.6839 -176.2627 457003.3143 -9.6840 -11.6695 SMD 462600 -11.8073 -13.2518 4.37204 0 0 -251.517 PRESSURE: 462600 -11831.5 217.012 -301.92 217.012 -10743.8 -211.937 -294.533 -207.903 -13495 GPRESSURE: 462600 557.208 172.181 -26.0866 192.079 1096.88 -159.253 51.4147 14.798 -877.839 PRESSAVG: 462600 526.553 -85.3227 -256.682 -85.3227 584.177 -58.5918 -256.627 -53.0049 -1177.42 GPRESSAVG: 462600 538.892 -90.0383 -249.639 -86.3689 580.641 -57.9668 -257.804 -46.5339 -1171.63 ENERGY: 462600 6423.5378 12197.0663 5043.2378 244.0393 -113590.0385 1478.0688 1.8856 0.0000 35196.8572 -53005.3457 308.3730 -88202.2030 -52822.7772 308.8294 -12023.4284 258.7504 456852.7534 -22.2301 -17.3671 SMD 462700 -12.3106 -13.0056 4.40632 0 0 -253.968 PRESSURE: 462700 -11302.2 64.1268 -289.62 64.1268 -11247.5 -45.1574 -277.204 -49.1745 -13407.1 GPRESSURE: 462700 842.034 -179.802 -82.2129 -77.7153 979.665 -45.7453 -124.885 -84.0568 -1145.82 PRESSAVG: 462700 574.54 -1.11493 -24.8636 -1.11493 584.735 -58.2439 -11.4339 -58.8091 -1141.8 GPRESSAVG: 462700 569.405 4.31937 -33.7267 -0.732071 591.023 -54.9062 -4.00648 -54.3191 -1140.23 ENERGY: 462700 6331.9305 12185.8836 5073.1947 238.4803 -113714.7112 1434.5236 1.2678 0.0000 35394.5286 -53054.9021 310.1048 -88449.4307 -52871.1205 309.1628 -11985.5805 225.2935 456690.8014 5.8246 6.7311 SMD 462800 -12.174 -12.9724 4.5816 0 0 -266.216 PRESSURE: 462800 -11291.9 464.566 -556.228 464.566 -11223 -131.443 -540.316 -143.72 -13346.3 GPRESSURE: 462800 942.306 134.313 -467.527 234.075 1085.92 -271.866 -226.673 -52.1061 -1160 PRESSAVG: 462800 581.433 -77.0646 -129.078 -77.0646 534.864 -81.8852 -117.439 -91.1241 -1152.6 GPRESSAVG: 462800 578.709 -61.594 -122.205 -77.2707 533.563 -86.0812 -124.94 -93.5648 -1156.95 ENERGY: 462800 6348.7499 12312.5756 5080.1278 262.4748 -113236.4695 1273.8933 1.9668 0.0000 35018.7538 -52937.9275 306.8125 -87956.6813 -52761.2283 309.1613 -11953.7459 289.4073 457810.7931 -12.1012 -14.8912 SMD 462900 -11.9377 -12.7668 4.19315 0 0 -239.296 PRESSURE: 462900 -11615.3 349.09 -42.2549 349.09 -12155.8 102.83 -34.664 95.4641 -13277.7 GPRESSURE: 462900 845.239 52.6999 -161.188 -23.5241 458.383 203.669 -22.8374 97.8572 -1096.01 PRESSAVG: 462900 611.799 54.0592 -26.6551 54.0592 637.553 -98.5194 -14.8408 -110.474 -1258.74 GPRESSAVG: 462900 619.607 49.7826 -32.0694 57.905 645.602 -93.6288 -11.3819 -102.524 -1265.49 ENERGY: 462900 6415.6997 12104.7375 5035.3563 239.4790 -113405.4201 1418.7904 0.7948 0.0000 35227.8723 -52962.6902 308.6447 -88190.5624 -52777.6776 308.8990 -12349.6092 69.2037 458277.8288 -3.1281 -0.0932 SMD 463000 -12.0636 -13.1091 4.48749 0 0 -259.816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 463000 -12093 194.538 -507.603 194.538 -11659.6 -213.908 -500.96 -212.093 -13809.9 GPRESSURE: 463000 204.107 96.462 -206.166 18.7684 462.191 -115.131 -307.24 -50.6121 -1672.7 PRESSAVG: 463000 584.01 -22.9701 -64.4577 -22.9701 643.222 -78.1 -57.5993 -80.4636 -1207.3 GPRESSAVG: 463000 578.322 -28.7457 -63.1346 -24.6626 633.301 -78.4228 -61.375 -87.8462 -1213.44 TIMING: 463000 CPU: 10753.1, 0.0231429/step Wall: 10753.1, 0.0231429/step, 35.5951 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 463000 6388.3344 12203.8040 5037.7744 236.0697 -113512.1526 1282.8140 0.3174 0.0000 35401.4440 -52961.5948 310.1654 -88363.0387 -52774.9088 309.2535 -12520.8014 -335.4676 457148.8941 6.6432 -0.6068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 463000 WRITING COORDINATES TO DCD FILE AT STEP 463000 WRITING COORDINATES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART VELOCITIES SMD 463100 -12.5103 -13.2446 4.21062 0 0 -240.649 PRESSURE: 463100 -11300.1 63.4156 -345.629 63.4156 -10916.5 -377.929 -338.429 -377.988 -12587.6 GPRESSURE: 463100 1095.59 -143.006 -364.824 -162.712 1249.79 -354.007 -399.662 -202.43 -870.087 PRESSAVG: 463100 589.427 7.84894 -1.16685 7.84894 665.471 -30.0937 7.58267 -26.3989 -1193.85 GPRESSAVG: 463100 585.997 6.29994 -1.03047 15.7291 657.494 -31.3192 17.0909 -22.1109 -1185.99 ENERGY: 463100 6383.7860 12317.2585 5053.9216 232.9148 -113669.0187 1476.2520 1.2421 0.0000 35135.6690 -53067.9747 307.8369 -88203.6437 -52888.3648 309.4318 -11601.3985 491.7643 455663.7663 20.3504 19.1686 SMD 463200 -12.8555 -13.6947 4.45929 0 0 -257.996 PRESSURE: 463200 -11183 -137.671 53.1358 -137.671 -11881.4 -271.663 51.1475 -271.077 -13967.7 GPRESSURE: 463200 404.976 -54.8586 149.58 -144.531 294.315 -212.433 82.6382 -278.7 -1991.81 PRESSAVG: 463200 662.411 -4.3382 -97.063 -4.3382 565.441 -17.4544 -96.6632 -19.0281 -1216.62 GPRESSAVG: 463200 658.067 5.31597 -96.1403 -10.8841 584.511 -18.9757 -108.559 -20.2797 -1224.55 ENERGY: 463200 6439.9782 12304.1944 5094.5107 222.3060 -113162.3983 1070.4693 1.7165 0.0000 35027.0006 -53002.2227 306.8848 -88029.2233 -52817.9598 309.1475 -12344.0260 -430.8381 456743.3875 3.7438 6.0101 SMD 463300 -12.148 -13.4437 4.34916 0 0 -250.413 PRESSURE: 463300 -10757.7 240.978 -80.4549 240.978 -11150.6 -190.972 -81.674 -190.515 -13148.7 GPRESSURE: 463300 935.959 200.743 -140.929 181.314 1090.97 -86.8149 -151.923 68.5663 -1156.45 PRESSAVG: 463300 726.888 19.3895 -13.0224 19.3895 562.99 -66.9613 -13.8861 -62.535 -1306.85 GPRESSAVG: 463300 727.788 5.74585 -17.0264 24.1978 562.321 -73.335 -16.8553 -60.3378 -1294.88 ENERGY: 463300 6349.8337 12286.4732 5024.6767 251.9886 -113321.9998 1238.8262 1.2175 0.0000 35203.9016 -52965.0824 308.4347 -88168.9840 -52782.9813 308.6831 -11685.6586 290.1606 455940.2351 -5.6567 -1.5893 SMD 463400 -11.9482 -13.1003 4.33012 0 0 -249.16 PRESSURE: 463400 -11746 183.783 -408.439 183.783 -11716.8 -472.86 -409.746 -458.083 -13558.9 GPRESSURE: 463400 796.556 76.8897 -310.213 116.863 524.413 -113.336 -233.481 -241.809 -1470.53 PRESSAVG: 463400 584.865 -21.2061 -83.3695 -21.2061 763.974 -92.1993 -86.9717 -82.4948 -1329.67 GPRESSAVG: 463400 595.838 -12.6502 -78.8602 -30.5892 758.373 -84.1171 -70.7758 -82.3499 -1325.23 ENERGY: 463400 6392.3397 12295.4777 5075.0548 282.8628 -113402.9603 1301.3283 0.8971 0.0000 35083.6691 -52971.3308 307.3813 -88054.9999 -52792.1591 308.8898 -12340.5624 -49.8548 456371.8069 6.3888 9.6611 SMD 463500 -12.0283 -13.1489 4.52324 0 0 -262.648 PRESSURE: 463500 -11447.5 -261.109 106.217 -261.109 -12328.6 -122.777 104.05 -112.752 -13722.7 GPRESSURE: 463500 530.826 -152.138 62.1351 -34.3807 311.22 243.658 77.0023 -60.617 -1724.34 PRESSAVG: 463500 683.582 28.4074 -59.9135 28.4074 655.565 -47.2983 -60.2287 -34.7947 -1336.31 GPRESSAVG: 463500 684.199 27.0495 -53.1691 35.6165 660.691 -44.5275 -65.5418 -36.9433 -1338.6 ENERGY: 463500 6414.4977 12340.5311 5010.6040 235.2653 -113329.3175 1209.4309 0.3024 0.0000 35159.4191 -52959.2670 308.0450 -88118.6861 -52778.1861 309.6027 -12499.5891 -294.0980 456709.8083 0.9467 2.0978 SMD 463600 -12.1674 -12.8968 4.45775 0 0 -258.167 PRESSURE: 463600 -11176.1 -233.727 24.2467 -233.727 -11704.1 -277.943 23.5026 -279.298 -13253.5 GPRESSURE: 463600 774.776 -111.527 112.007 -196.021 742.433 -110.372 109.806 -136.004 -992.933 PRESSAVG: 463600 844.941 -31.4111 -90.9793 -31.4111 566.762 11.0672 -90.6985 12.9619 -1293.74 GPRESSAVG: 463600 830.772 -33.6747 -97.86 -34.1362 574.43 8.20135 -97.6493 6.45386 -1303.8 ENERGY: 463600 6441.9887 12160.8251 5076.2249 255.6651 -113247.4989 1081.3467 0.5057 0.0000 35210.9900 -53019.9526 308.4968 -88230.9427 -52828.9938 308.6790 -12044.5787 174.7589 456075.5716 39.3227 33.7997 SMD 463700 -12.2269 -12.5283 4.26959 0 0 -245.163 PRESSURE: 463700 -11565.7 274.053 146.359 274.053 -12220.5 -156.536 147.704 -148.557 -13636.2 GPRESSURE: 463700 477.175 123.848 155.685 116.746 254.922 -43.3425 215.195 -46.1205 -1431.76 PRESSAVG: 463700 793.246 -57.711 49.8673 -57.711 471.299 -34.5042 51.2278 -33.389 -1323.65 GPRESSAVG: 463700 789.753 -52.492 59.2258 -64.4663 475.245 -23.1784 54.1229 -26.6396 -1321.85 ENERGY: 463700 6340.3605 12294.5119 5036.2160 259.3186 -113363.6924 1126.6808 1.3423 0.0000 35242.1674 -53063.0948 308.7700 -88305.2623 -52880.0557 308.7334 -12474.1298 -233.2197 456390.2074 -19.7024 -18.9523 SMD 463800 -11.9795 -12.7789 4.63975 0 0 -270.951 PRESSURE: 463800 -11445.6 483.434 -76.8659 483.434 -11920.9 -228.114 -71.8181 -221.467 -13385.4 GPRESSURE: 463800 744.792 202.724 29.0768 166.895 269.843 -80.9247 0.366736 -157.296 -1219.88 PRESSAVG: 463800 647.786 65.0669 -36.4525 65.0669 587.652 -66.6356 -34.607 -59.9491 -1293.23 GPRESSAVG: 463800 658.775 55.6952 -41.1282 71.8448 567.745 -67.3149 -32.3557 -63.2745 -1293.78 ENERGY: 463800 6390.4886 12068.1085 5021.2061 249.4610 -113417.7871 1165.9448 0.9457 0.0000 35420.1403 -53101.4922 310.3292 -88521.6324 -52915.3148 309.1741 -12250.6621 -68.4140 456441.9619 -19.2624 -22.4209 SMD 463900 -12.3068 -12.8347 4.68838 0 0 -274.399 PRESSURE: 463900 -11443.9 395.043 311.329 395.043 -11465.7 -291.389 327.804 -296.877 -13437.2 GPRESSURE: 463900 311.745 363.242 446.522 247.033 605.53 -290.906 323.927 -186.573 -1556.08 PRESSAVG: 463900 594.686 28.585 2.47992 28.585 625.053 -8.6534 13.5785 -10.1824 -1138.43 GPRESSAVG: 463900 595.749 37.2499 -4.73547 15.5341 620.385 -14.0002 7.21365 -9.03729 -1138.43 ENERGY: 463900 6253.4431 12288.6179 5067.7347 247.6872 -113089.4569 981.4932 1.3045 0.0000 35182.4083 -53066.7682 308.2464 -88249.1764 -52871.2207 308.7387 -12115.6089 -212.9333 457019.5312 27.1016 25.8996 SMD 464000 -12.3752 -13.0023 4.579 0 0 -266.869 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 464000 -11672.3 -371.796 -76.8701 -371.796 -12005.2 250.003 -60.6287 244.866 -13444.3 GPRESSURE: 464000 423.492 -328.71 -78.7144 -326.137 224.021 179.002 34.1663 44.2356 -1267.35 PRESSAVG: 464000 456.674 -23.4521 59.7888 -23.4521 604.472 -10.6508 76.6198 -15.9296 -1098.45 GPRESSAVG: 464000 454.05 -21.5933 66.7788 -4.22825 615.72 -10.0351 74.7144 -10.4354 -1087.65 TIMING: 464000 CPU: 10776.2, 0.0230911/step Wall: 10776.2, 0.0230911/step, 35.509 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 464000 6445.5436 12167.7184 5114.2848 259.8798 -113270.9667 1092.8369 1.3812 0.0000 35135.7410 -53053.5811 307.8375 -88189.3221 -52868.9089 308.7588 -12373.9348 -206.6109 455902.1385 -12.4356 -5.9608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 464000 WRITING COORDINATES TO DCD FILE AT STEP 464000 WRITING COORDINATES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART VELOCITIES SMD 464100 -12.1835 -13.0509 4.57473 0 0 -266.641 PRESSURE: 464100 -11552 -628.212 -49.6896 -628.212 -11292.5 440.56 -32.723 441.665 -13317.8 GPRESSURE: 464100 429.988 -473.554 -226.824 -450.61 465.897 281.931 -133.879 330.537 -1168.83 PRESSAVG: 464100 573.184 -109.226 -70.7472 -109.226 592.141 -30.1134 -56.0907 -32.5136 -1210.79 GPRESSAVG: 464100 577.851 -105.156 -72.1336 -108.923 589.901 -40.1727 -55.9014 -31.8161 -1215.4 ENERGY: 464100 6363.5666 12245.9928 5111.8133 260.3850 -113417.9927 1311.0170 0.9263 0.0000 35126.7431 -52997.5485 307.7587 -88124.2916 -52811.4598 308.8140 -12054.1036 -90.9825 455962.0117 -15.1542 -15.8838 SMD 464200 -12.3097 -13.137 4.53379 0 0 -263.867 PRESSURE: 464200 -11541.2 -189.176 -4.62844 -189.176 -11167.5 393.471 8.83596 392.729 -12925.6 GPRESSURE: 464200 914.27 -149.381 -223.194 -204.018 796.732 350.53 18.1021 30.5005 -671.971 PRESSAVG: 464200 582.237 -104.639 -22.5926 -104.639 639.652 66.2592 -5.30632 65.9414 -1319.14 GPRESSAVG: 464200 578.923 -106.384 -28.3487 -114.084 640.226 79.9414 6.39567 58.683 -1315.92 ENERGY: 464200 6252.0882 12229.2777 5122.4524 240.7672 -113284.5012 1211.5360 0.7716 0.0000 35188.1898 -53039.4183 308.2970 -88227.6081 -52847.8368 309.3108 -11878.0866 346.3438 456386.3585 -32.4159 -32.2576 LDB: ============= START OF LOAD BALANCING ============== 10825.2 LDB: ============== END OF LOAD BALANCING =============== 10825.2 SMD 464300 -12.3035 -12.9745 4.42516 0 0 -256.389 PRESSURE: 464300 -12143.8 -98.9894 -117.491 -98.9894 -10979.3 28.001 -105.351 35.3352 -13055.6 GPRESSURE: 464300 257.066 -94.5548 -119.182 -200.331 704.971 -120.554 -204.605 44.4682 -946.559 PRESSAVG: 464300 594.709 -82.4515 39.902 -82.4515 699.431 -62.203 55.7381 -58.6292 -1266.08 GPRESSAVG: 464300 588.107 -80.2577 45.7354 -95.2442 696.048 -63.3863 54.0864 -51.8852 -1263.05 ENERGY: 464300 6183.9106 12272.7456 5111.8368 257.9986 -113475.2945 1326.2717 0.5334 0.0000 35281.0270 -53040.9708 309.1104 -88321.9978 -52845.6838 307.8934 -12059.5819 5.1596 456849.8766 9.3548 7.0357 LDB: ============= START OF LOAD BALANCING ============== 10827.5 LDB: TIME 10827.5 LOAD: AVG 1.55539 MAX 1.60428 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27155 LDB: TIME 10827.5 LOAD: AVG 1.55539 MAX 1.60428 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27155 LDB: ============== END OF LOAD BALANCING =============== 10827.5 SMD 464400 -12.0481 -12.4654 4.18108 0 0 -239.499 PRESSURE: 464400 -11849.6 -120.854 -444.718 -120.854 -11325.4 -71.0217 -436.828 -55.124 -12998.7 GPRESSURE: 464400 597.142 -21.1907 -302.095 -23.3112 601.98 77.7779 -247.478 136.221 -1089.52 PRESSAVG: 464400 559.031 -176.904 19.1378 -176.904 630.407 103.105 28.6976 115.727 -1213.77 GPRESSAVG: 464400 567.269 -183.194 23.0482 -159.225 632.458 104.1 27.4953 108.424 -1226.09 ENERGY: 464400 6361.8385 12047.9867 5081.7514 230.0867 -113278.7247 1284.6522 1.3641 0.0000 35169.3273 -53101.7178 308.1318 -88271.0451 -52920.8770 308.3521 -12057.9087 36.5343 457061.5122 -8.1108 -8.7884 SMD 464500 -11.9183 -13.0342 4.40171 0 0 -254.899 PRESSURE: 464500 -11251.8 -295.685 -17.3878 -295.685 -11258.1 289.563 -10.0104 308.481 -13099.5 GPRESSURE: 464500 816.56 -281.959 16.5905 -179.221 810.913 201.982 -135.777 227.297 -747.574 PRESSAVG: 464500 475.701 -140.633 -24.8614 -140.633 654.466 -34.5948 -14.6696 -16.8581 -1148.23 GPRESSAVG: 464500 479.638 -123.635 -36.0189 -147.343 656.993 -46.9481 -16.3367 -13.5222 -1144.27 ENERGY: 464500 6416.8896 12173.4504 5100.8052 258.6909 -113452.6452 1361.2526 1.9754 0.0000 35109.6245 -53029.9566 307.6087 -88139.5811 -52849.1716 308.7372 -11869.7999 293.2996 456043.2263 -6.0215 -2.5449 SMD 464600 -11.6884 -13.4191 4.59679 0 0 -268.522 PRESSURE: 464600 -12113.3 -186.918 -23.4178 -186.918 -11793.4 449.133 -19.9077 471.585 -13434.1 GPRESSURE: 464600 134.669 -172.442 28.3308 -69.3459 346.47 398.789 26.2218 494.621 -1457.52 PRESSAVG: 464600 495.849 -110.337 -18.5939 -110.337 603.125 76.5136 -11.681 99.2718 -1098.52 GPRESSAVG: 464600 487.386 -136.167 -17.3114 -100.433 606.055 81.2755 -14.0274 94.9922 -1097.48 ENERGY: 464600 6353.3842 12209.7169 5072.6517 245.4793 -113185.9515 1157.4602 1.6516 0.0000 35169.4162 -52976.1912 308.1326 -88145.6075 -52788.1509 308.8250 -12446.9347 -325.4597 457974.0632 0.1523 -1.3456 SMD 464700 -11.5434 -13.5333 4.392 0 0 -254.362 PRESSURE: 464700 -12205 -369.678 -76.3151 -369.678 -12263.8 562.221 -73.3308 574.846 -13696.2 GPRESSURE: 464700 85.0588 -362.687 201.877 -367.948 145.496 390.527 -100.143 529.302 -1644.33 PRESSAVG: 464700 513.108 -137.458 13.2983 -137.458 631.517 87.3773 16.7949 102.512 -1055.16 GPRESSAVG: 464700 513.384 -124.286 4.70991 -152.693 628.852 92.7286 15.8143 104.175 -1053.3 ENERGY: 464700 6383.0566 12316.2415 5117.3228 231.8112 -113333.4247 1113.4876 1.6830 0.0000 35183.2961 -52986.5260 308.2542 -88169.8221 -52798.6664 308.8471 -12721.6758 -471.2585 456947.9016 29.8214 29.6462 SMD 464800 -11.9021 -13.572 4.52771 0 0 -263.861 PRESSURE: 464800 -11766.8 151.596 -129.748 151.596 -12237.6 -274.874 -124.541 -264.436 -12866.2 GPRESSURE: 464800 489.647 93.7805 17.926 150.366 289.028 -156.624 -26.5728 -161.858 -1017.09 PRESSAVG: 464800 523.947 -30.6398 -49.4512 -30.6398 558 75.9717 -43.3604 83.9249 -1078.07 GPRESSAVG: 464800 529.967 -36.1754 -32.3818 -28.5955 560.318 73.0109 -44.7729 83.6171 -1082.57 ENERGY: 464800 6375.3614 12189.6778 5023.3164 241.4300 -113402.4693 1270.7567 2.1633 0.0000 35202.3558 -53097.4079 308.4211 -88299.7637 -52906.9983 308.5666 -12290.1923 -79.4729 456288.1367 1.2919 2.5727 SMD 464900 -12.0778 -13.3507 4.37178 0 0 -253.097 PRESSURE: 464900 -11184.3 87.847 -193.164 87.847 -11606 -113.982 -180.206 -89.884 -12446.6 GPRESSURE: 464900 870.849 24.9129 -125.752 -48.1489 965.212 -54.2559 -130.525 -9.78875 -587.899 PRESSAVG: 464900 642.403 -13.7415 0.959412 -13.7415 550.82 42.5763 11.7051 59.5311 -1193.58 GPRESSAVG: 464900 632.42 -5.32633 2.29439 -6.62479 545.942 43.2323 -2.74499 62.4274 -1187.03 ENERGY: 464900 6287.8247 12289.2979 5064.7984 237.5246 -113391.5698 1186.9952 2.4934 0.0000 35174.3656 -53148.2699 308.1759 -88322.6355 -52965.1314 307.9092 -11745.6353 416.0540 455553.7444 -0.1205 -2.8886 SMD 465000 -11.5155 -12.9916 4.19956 0 0 -241.2 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 465000 -11423.4 -95.1318 35.8361 -95.1318 -11903.4 317.05 45.5433 339.7 -12749.1 GPRESSURE: 465000 906.137 -75.6746 -181.174 -24.2991 545.17 428.567 239.449 398.043 -965.139 PRESSAVG: 465000 598.264 10.8181 53.1447 10.8181 489.325 31.2554 65.4031 57.379 -1147.16 GPRESSAVG: 465000 606.791 4.37283 44.6022 0.0216283 486.049 27.9194 81.9803 41.2716 -1148.8 TIMING: 465000 CPU: 10799.4, 0.0231296/step Wall: 10799.4, 0.0231296/step, 35.5617 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 465000 6351.3684 12178.3606 5066.5533 235.2429 -113752.3264 1445.6510 3.3751 0.0000 35406.9366 -53064.8386 310.2136 -88471.7752 -52884.9703 308.6443 -12025.2761 162.0559 454429.7576 -19.8560 -18.6542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 WRITING COORDINATES TO DCD FILE AT STEP 465000 WRITING COORDINATES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART VELOCITIES SMD 465100 -11.4351 -12.9903 4.53821 0 0 -264.799 PRESSURE: 465100 -11555.2 84.208 519.282 84.208 -11610.8 -90.6788 514.604 -70.662 -12830.7 GPRESSURE: 465100 700.914 -96.5451 248.194 -33.4269 711.566 -66.2478 397.716 24.9287 -843.397 PRESSAVG: 465100 516.155 117.535 -3.00331 117.535 472.198 -13.3715 -0.916709 8.29997 -997.949 GPRESSAVG: 465100 516.11 122.384 -3.7613 123.381 471.486 -17.5802 0.722863 15.0331 -1003.08 ENERGY: 465100 6399.1098 12212.4735 5032.5180 243.2246 -113881.0409 1540.1276 1.8745 0.0000 35351.0360 -53100.6769 309.7238 -88451.7129 -52921.5221 308.5926 -11998.9144 189.6943 454763.3164 -3.1990 -5.1613 SMD 465200 -11.9788 -12.8182 4.57303 0 0 -267.287 PRESSURE: 465200 -12262.4 -49.9324 212.007 -49.9324 -12000.5 125.942 202.361 142.309 -13027.7 GPRESSURE: 465200 266.114 -188.374 -92.4401 -49.7458 263.205 -51.5727 44.2905 -2.54479 -1044.96 PRESSAVG: 465200 501.312 32.1957 21.9697 32.1957 629.893 -67.6375 12.8494 -49.4907 -1043.86 GPRESSAVG: 465200 503.646 26.1609 29.4273 35.3529 632.944 -60.419 13.2928 -42.7011 -1042.19 ENERGY: 465200 6430.1159 12243.3808 5043.7072 239.1456 -113307.3513 1108.5663 2.7340 0.0000 35116.0705 -53123.6309 307.6652 -88239.7014 -52946.7209 309.4050 -12430.2086 -171.8793 454966.9450 29.1138 31.4671 SMD 465300 -12.6702 -12.6904 4.82951 0 0 -285.178 PRESSURE: 465300 -11701.2 44.7761 442.281 44.7761 -11735.3 116.082 440.165 131.777 -12936.6 GPRESSURE: 465300 638.04 66.5074 308.625 8.33599 891.094 -96.2725 405.708 98.1081 -813.94 PRESSAVG: 465300 430.92 -35.3682 64.0255 -35.3682 568.288 33.0476 61.5641 48.4015 -1173.94 GPRESSAVG: 465300 432.76 -38.2663 58.6645 -40.4098 573.541 35.6653 62.9761 44.1806 -1169.63 ENERGY: 465300 6358.6791 12362.3897 5080.3775 254.1617 -113643.8361 1383.0422 1.5939 0.0000 35137.3101 -53066.2821 307.8513 -88203.5922 -52883.7344 308.5865 -12124.3245 238.3979 454884.7877 -58.2430 -54.4436 SMD 465400 -12.326 -12.3517 4.53348 0 0 -264.679 PRESSURE: 465400 -11621.3 219.477 179.237 219.477 -11907.6 190.17 173.99 195.912 -12839.5 GPRESSURE: 465400 758.423 15.8254 94.2381 33.5093 651.173 128.812 158.314 202.639 -1015.69 PRESSAVG: 465400 530.298 110.889 111.879 110.889 558.628 89.4812 110.649 101.111 -1088.99 GPRESSAVG: 465400 526.662 119.267 107.092 114.282 561.213 85.8172 110.782 112.722 -1098.53 ENERGY: 465400 6420.8493 12211.1159 5029.1163 239.1079 -113413.8008 1209.8375 1.5217 0.0000 35220.4459 -53081.8063 308.5796 -88302.2523 -52899.9210 308.2942 -12122.8130 131.3010 455932.8884 -0.0205 -3.5527 SMD 465500 -12.1951 -12.2316 4.41437 0 0 -256.472 PRESSURE: 465500 -11642.7 106.632 24.1637 106.632 -11721.5 -409.699 23.8536 -406.871 -13648.1 GPRESSURE: 465500 571.98 -76.271 -113.722 -134.37 573.78 -175.676 59.1964 -203.136 -1719.66 PRESSAVG: 465500 599.236 70.7762 82.6691 70.7762 497.372 119.328 79.544 122.107 -1157.76 GPRESSAVG: 465500 592.018 79.7885 81.8941 63.7829 491.333 108.432 79.3418 120.953 -1149.69 ENERGY: 465500 6375.6003 12366.3152 5028.3601 247.4565 -113317.2871 1178.5945 2.9017 0.0000 35027.3422 -53090.7165 306.8878 -88118.0587 -52907.1202 308.9953 -12337.4386 -191.2994 455637.0219 -20.3837 -22.1129 SMD 465600 -12.0409 -12.6109 4.52108 0 0 -263.956 PRESSURE: 465600 -10850.9 81.7197 -303.594 81.7197 -11743.2 231.485 -311.451 244.851 -12857.7 GPRESSURE: 465600 1288.27 58.9862 -400.628 29.1349 731.07 52.1643 -233.456 142.478 -795.657 PRESSAVG: 465600 578.892 35.6732 5.58862 35.6732 516.735 97.8651 1.54301 105.496 -1128.05 GPRESSAVG: 465600 590.09 22.7885 13.7455 34.3442 515.492 105.945 9.32519 100.227 -1125.69 ENERGY: 465600 6375.2552 12259.8733 5120.5731 239.3055 -113485.9589 1408.2036 3.0883 0.0000 35014.3281 -53065.3319 306.7738 -88079.6600 -52883.3193 308.6566 -11817.2759 407.8945 455603.9512 -10.8065 -6.7041 SMD 465700 -11.9566 -13.0319 4.56729 0 0 -267.236 PRESSURE: 465700 -11276.2 77.0037 25.3744 77.0037 -12273.2 340.055 18.1122 343.885 -13447 GPRESSURE: 465700 406.116 107.769 17.4299 102.798 29.0143 176.867 -0.239914 328.21 -1379.82 PRESSAVG: 465700 721.976 -35.4505 39.2187 -35.4505 523.141 167.558 32.2971 180.077 -1196.76 GPRESSAVG: 465700 712.897 -43.7364 37.0499 -17.5725 529.17 157.85 26.8943 176.698 -1204.97 ENERGY: 465700 6452.0028 12195.2695 5029.0670 235.4861 -113274.5865 1085.3897 2.6150 0.0000 35250.8152 -53023.9413 308.8457 -88274.7565 -52834.7475 308.8146 -12332.1501 -314.8964 456305.6080 16.1200 12.3641 SMD 465800 -11.9489 -13.1014 4.45802 0 0 -259.714 PRESSURE: 465800 -11213 -72.6987 83.8683 -72.6987 -11658.7 258.155 84.8511 259.281 -13277.7 GPRESSURE: 465800 904.533 -52.5579 -24.6638 -33.6194 450.449 117.94 -59.9221 119.716 -1255.01 PRESSAVG: 465800 575.014 -84.4605 86.1067 -84.4605 435.603 145.796 85.8371 149.728 -1094.79 GPRESSAVG: 465800 585.355 -70.5757 80.2891 -95.7475 427.457 153.182 90.8376 137.586 -1092.58 ENERGY: 465800 6388.3948 12061.7187 5083.6536 264.7937 -113228.2649 1187.7816 1.1813 0.0000 35211.5298 -53029.2113 308.5015 -88240.7411 -52842.3165 308.8215 -12049.8107 33.3249 456510.4104 -28.0571 -26.5901 SMD 465900 -12.2505 -13.3666 4.18984 0 0 -241.15 PRESSURE: 465900 -11902.2 448.427 106.936 448.427 -12285.4 -62.2222 108.768 -70.7542 -13451.9 GPRESSURE: 465900 295.774 199.178 56.9753 189.63 237.254 14.6537 -88.1218 -121.722 -1346.77 PRESSAVG: 465900 702.291 -45.5275 22.5 -45.5275 443.718 40.4334 23.0869 35.5582 -1093.78 GPRESSAVG: 465900 698.189 -43.6445 29.0716 -40.3096 453.187 35.7175 15.4569 52.7093 -1095.43 ENERGY: 465900 6417.8516 12321.0979 5062.6770 266.6542 -113322.7890 1148.0861 1.4253 0.0000 35076.8157 -53028.1813 307.3212 -88104.9969 -52846.6497 308.2924 -12546.5082 -271.2466 455759.9257 17.4086 18.6480 SMD 466000 -12.2101 -13.5677 4.15603 0 0 -238.871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 466000 -11351.4 87.3523 -37.3537 87.3523 -11743.4 65.5985 -37.2866 60.3209 -12648.2 GPRESSURE: 466000 875.653 -87.9737 -27.4896 10.1352 547.334 -31.3672 45.0236 22.5977 -879.206 PRESSAVG: 466000 450.673 -31.4829 49.2494 -31.4829 525.212 36.9248 49.2599 31.2138 -1027.04 GPRESSAVG: 466000 444.42 -39.4227 44.5189 -35.02 525.055 44.075 55.185 34.4193 -1025.44 TIMING: 466000 CPU: 10822.5, 0.0231585/step Wall: 10822.5, 0.0231585/step, 35.5998 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 466000 6428.7746 12226.4617 5073.9567 252.3653 -113439.3803 1179.0725 1.9789 0.0000 35255.4480 -53021.3226 308.8863 -88276.7706 -52837.6372 309.0541 -11914.3421 181.2603 456071.6252 -17.0502 -18.6546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 466000 WRITING COORDINATES TO DCD FILE AT STEP 466000 WRITING COORDINATES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART VELOCITIES SMD 466100 -12.079 -13.3655 4.30457 0 0 -249.261 PRESSURE: 466100 -11481.6 -251.495 -55.987 -251.495 -11834.1 109.525 -47.4931 100.743 -13320.2 GPRESSURE: 466100 877.459 -59.6951 -100.131 -241.938 508.464 83.1312 -39.6065 43.5004 -1219.46 PRESSAVG: 466100 530.139 -34.1828 -23.3295 -34.1828 595.493 31.06 -15.1991 26.7248 -1095.42 GPRESSAVG: 466100 534.892 -32.4009 -19.7485 -35.3045 596.333 28.8064 -23.1405 24.5427 -1095.95 ENERGY: 466100 6364.7344 12230.1267 5110.5841 243.8886 -113628.4415 1427.2344 1.7679 0.0000 35211.9146 -53038.1907 308.5049 -88250.1053 -52856.4690 308.6902 -12211.9631 55.4882 456786.4826 10.0701 11.7568 SMD 466200 -12.3136 -13.1397 4.65724 0 0 -273.833 PRESSURE: 466200 -11929.9 -215.584 -270.145 -215.584 -11267.5 -67.7748 -270.594 -78.2011 -12660.4 GPRESSURE: 466200 604.379 -95.1138 -122.554 -170.883 779.094 -213.775 -76.3327 -156.537 -821.334 PRESSAVG: 466200 467.833 -13.1478 -80.321 -13.1478 602.666 25.7455 -73.7094 18.234 -1138.96 GPRESSAVG: 466200 477.051 -14.5482 -77.6078 -17.35 597.115 24.5833 -73.9593 20.6758 -1137.17 ENERGY: 466200 6458.9895 12345.5728 5043.0945 253.5631 -113422.6629 1348.0484 1.2647 0.0000 34966.1030 -53006.0270 306.3512 -87972.1300 -52824.0094 308.6791 -11952.6077 187.3798 456808.3072 -22.8193 -21.0005 SMD 466300 -12.2906 -12.8921 4.6767 0 0 -275.255 PRESSURE: 466300 -11236.2 163.028 -70.4267 163.028 -11456.6 -59.1409 -63.3523 -65.9814 -12713.6 GPRESSURE: 466300 783.921 83.7844 26.1984 18.0779 895.355 -36.2572 -104.191 -30.1174 -831.584 PRESSAVG: 466300 520.164 56.3742 81.7142 56.3742 670.578 25.7332 86.0895 17.4421 -1107.22 GPRESSAVG: 466300 508.852 64.1602 83.4194 59.7017 668.411 24.9749 85.8631 18.1307 -1102.58 ENERGY: 466300 6369.5555 12210.6987 5078.7417 260.2774 -113584.2731 1332.1498 0.8383 0.0000 35335.7057 -52996.3060 309.5895 -88332.0117 -52808.6494 308.7965 -11802.1562 282.5639 455749.6716 27.8418 24.8938 SMD 466400 -12.2149 -12.7528 4.28036 0 0 -247.787 PRESSURE: 466400 -12308.4 10.4214 24.8547 10.4214 -12467.6 211.628 30.4017 209.72 -13306.6 GPRESSURE: 466400 209.6 148.333 146.978 -34.6543 81.2714 311.576 12.9031 37.8509 -1429.89 PRESSAVG: 466400 578.46 9.91664 -7.79877 9.91664 577.7 71.9049 -2.20925 68.1979 -1154.03 GPRESSAVG: 466400 589.059 -2.33418 -11.4456 7.06707 586.412 80.9798 0.700615 58.2456 -1155.41 ENERGY: 466400 6393.6541 12403.3873 5059.7169 252.8356 -113353.3706 1139.4851 0.9629 0.0000 35070.7209 -53032.6078 307.2678 -88103.3287 -52848.5160 309.2210 -12694.2346 -379.6724 456444.5752 0.7098 6.6858 SMD 466500 -12.2591 -13.5323 4.31355 0 0 -250.162 PRESSURE: 466500 -11761.1 -237.049 53.6706 -237.049 -11669 384.981 55.5007 381.255 -12991 GPRESSURE: 466500 868.091 -39.4811 -33.4262 -42.7101 982.527 346.118 104.85 305.776 -720.456 PRESSAVG: 466500 513.628 0.685943 64.0802 0.685943 663.122 167.187 66.5977 164.435 -1202.06 GPRESSAVG: 466500 501.177 7.47186 66.5589 8.52506 665.253 165.461 65.5235 169.447 -1200.4 ENERGY: 466500 6345.8329 12334.0945 5050.4678 242.2313 -113576.0175 1310.6732 0.8036 0.0000 35354.5631 -52937.3510 309.7547 -88291.9142 -52759.8810 309.0692 -12140.3714 376.7206 454261.3644 -8.4360 -11.3235 SMD 466600 -12.5415 -14.0998 4.50014 0 0 -263.196 PRESSURE: 466600 -11793.3 -9.98214 -298.88 -9.98214 -11623.5 413.479 -293.282 415.301 -13380.9 GPRESSURE: 466600 690.6 10.8818 -17.9602 59.9215 619.498 465.366 7.78334 383.328 -980.002 PRESSAVG: 466600 596.274 -79.6586 70.2258 -79.6586 596.817 175.217 73.4438 175.747 -1230.35 GPRESSAVG: 466600 599.338 -83.8765 65.3175 -87.5195 584.587 164.519 75.9141 171.974 -1231.17 ENERGY: 466600 6381.7042 12416.9826 5022.9823 248.4639 -113623.0920 1522.6500 0.6356 0.0000 35138.9809 -52890.6925 307.8659 -88029.6734 -52708.3758 309.1284 -12265.8934 110.0319 454536.4047 -12.4197 -15.7486 SMD 466700 -12.7786 -13.6501 4.47238 0 0 -261.337 PRESSURE: 466700 -11834.9 -148.934 -290.149 -148.934 -11585.8 310.621 -276.452 323.163 -13447.1 GPRESSURE: 466700 366.519 -186.088 39.2967 -96.5248 632.626 256.962 -11.2333 185.249 -1329.44 PRESSAVG: 466700 634.182 -76.6809 -13.3946 -76.6809 605.535 124.799 -0.144919 131.495 -1247.34 GPRESSAVG: 466700 631.396 -77.2433 -6.40757 -65.7088 607.699 131.592 -2.43819 128.709 -1253.34 ENERGY: 466700 6340.6447 12302.7552 5033.5011 264.2529 -113215.9537 1109.9028 1.3524 0.0000 35350.5829 -52812.9618 309.7198 -88163.5447 -52626.4205 309.6797 -12289.2697 -110.0978 455620.8777 -2.5399 -4.7471 SMD 466800 -12.1492 -13.4982 4.60419 0 0 -270.565 PRESSURE: 466800 -11584.3 -90.5879 -62.4894 -90.5879 -11817.7 232.972 -56.7778 232.008 -13266 GPRESSURE: 466800 681.63 -387.791 82.2959 -248.795 835.474 -54.6866 35.0207 132.183 -1180.08 PRESSAVG: 466800 576.619 -62.2732 51.2685 -62.2732 556.108 94.955 63.5263 100.309 -1140.49 GPRESSAVG: 466800 587.805 -47.0439 44.862 -79.0359 559.189 84.8147 67.407 107.202 -1144.17 ENERGY: 466800 6396.5251 12304.3212 5074.6154 242.3400 -113844.7574 1443.0999 0.8067 0.0000 35517.3251 -52865.7239 311.1807 -88383.0490 -52684.0421 310.8559 -12222.6565 112.3396 455227.0598 -2.5889 0.9421 SMD 466900 -11.7263 -13.414 4.322 0 0 -251.027 PRESSURE: 466900 -11307.3 148.529 -122.172 148.529 -12081 107.886 -118.308 105.653 -13148.1 GPRESSURE: 466900 539.093 -33.4645 -66.3597 -64.0024 550.226 254.7 -223.353 245.091 -1272.92 PRESSAVG: 466900 717.559 -25.4216 -8.16618 -25.4216 620.094 108.462 -6.43164 108.115 -1297.81 GPRESSAVG: 466900 706.35 -38.9982 -8.48671 -5.96956 615.63 116.234 -5.87404 111.58 -1293.25 ENERGY: 466900 6417.3192 12323.2085 5025.6614 260.4321 -113691.0830 1274.7574 0.4285 0.0000 35376.9568 -53012.3192 309.9509 -88389.2760 -52828.6176 310.2453 -12178.8077 -61.2004 455135.1642 13.2820 9.5761 SMD 467000 -12.4621 -13.3426 4.59923 0 0 -270.359 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 467000 -11126.3 -159.763 -131.648 -159.763 -11690.2 -89.7376 -116.011 -90.8763 -12887.2 GPRESSURE: 467000 813.752 -164.597 112.707 -148.016 596.917 -25.0313 -109.878 4.57758 -1062.82 PRESSAVG: 467000 636.044 -13.5051 86.9671 -13.5051 497.401 113.824 99.2339 112.279 -1134.27 GPRESSAVG: 467000 639.723 -12.7541 85.8283 -26.2603 497.286 117.57 90.4662 106.049 -1136.34 TIMING: 467000 CPU: 10845.7, 0.0231547/step Wall: 10845.7, 0.0231547/step, 35.5875 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 467000 6422.5184 12318.5245 5024.4108 253.5456 -113429.8232 1169.5061 1.9267 0.0000 35247.5437 -52991.8473 308.8171 -88239.3910 -52808.3742 310.6785 -11901.2494 115.9484 455488.6226 -0.2749 0.2231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 467000 WRITING COORDINATES TO DCD FILE AT STEP 467000 WRITING COORDINATES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART VELOCITIES SMD 467100 -12.2872 -13.2395 4.52266 0 0 -265.108 PRESSURE: 467100 -11594.9 -154.125 190.458 -154.125 -11825.7 -227.567 206.615 -235.09 -13521.9 GPRESSURE: 467100 522.898 -75.2413 66.2396 -110.545 451.236 -248.853 122.408 -216.727 -1407.51 PRESSAVG: 467100 690.942 -59.7908 6.06946 -59.7908 518.997 8.27301 22.0799 6.52938 -1151.73 GPRESSAVG: 467100 690.551 -53.6491 6.02038 -58.6261 519.293 -0.026813 15.7956 8.86945 -1147.54 ENERGY: 467100 6411.7630 12349.2262 4998.7337 235.7342 -113399.6371 1141.2541 1.0551 0.0000 35172.1105 -53089.7602 308.1562 -88261.8707 -52896.5782 309.4306 -12314.1764 -144.4591 454665.0512 19.4019 20.7690 SMD 467200 -11.7956 -13.0794 4.84135 0 0 -287.32 PRESSURE: 467200 -11558.8 288.767 17.6529 288.767 -12002.1 -171.614 22.7534 -176.669 -12392.9 GPRESSURE: 467200 641.108 532.53 24.286 210.421 619.804 -71.2716 166.14 28.6366 -803.053 PRESSAVG: 467200 586.281 -69.2235 26.7936 -69.2235 331.527 34.5946 38.3563 28.5596 -962.333 GPRESSAVG: 467200 593.976 -73.2336 30.0779 -65.4482 339.332 36.3094 50.3336 27.5077 -969.112 ENERGY: 467200 6347.9564 12236.1101 4999.1471 252.2973 -113435.9643 1174.1857 1.2106 0.0000 35331.9074 -53093.1497 309.5562 -88425.0571 -52899.9410 309.0863 -11984.6094 152.6197 455017.6188 -14.8417 -11.9349 SMD 467300 -11.8228 -13.0684 5.15196 0 0 -308.97 PRESSURE: 467300 -11907.5 132.471 87.7972 132.471 -12134.6 -270.905 96.6313 -272.081 -12817.9 GPRESSURE: 467300 544.29 2.63283 91.9499 -169.912 426.571 -76.5513 298.896 -56.2236 -1121.78 PRESSAVG: 467300 561.325 57.5222 112.326 57.5222 397.807 -5.67474 116.805 -8.48214 -1018.55 GPRESSAVG: 467300 556.967 53.0557 113.328 54.8746 396.023 7.41786 121.428 -5.00175 -1011.31 ENERGY: 467300 6488.3265 12122.6022 5053.5397 237.7025 -113396.7483 1207.2637 0.7455 0.0000 35179.5192 -53107.0491 308.2211 -88286.5683 -52920.0460 309.1902 -12286.6879 -50.3071 454217.7065 -19.8068 -19.4406 SMD 467400 -11.7813 -13.004 4.7073 0 0 -278.145 PRESSURE: 467400 -13019.3 140.907 128.443 140.907 -12258.9 -162.796 135.624 -156.359 -12874.8 GPRESSURE: 467400 -56.8118 -130.975 107.303 -0.870831 218.387 -133.311 230.18 -85.2764 -926.257 PRESSAVG: 467400 556.097 57.0133 152.839 57.0133 503.704 95.4353 161.403 99.8041 -970.954 GPRESSAVG: 467400 569.354 58.6241 147.662 60.0844 498.836 84.0753 158.462 99.967 -969.431 ENERGY: 467400 6373.6713 12341.6330 5050.6855 253.2939 -113554.4559 1237.0777 1.2148 0.0000 35094.5025 -53202.3772 307.4762 -88296.8797 -53012.2813 308.6981 -12717.6548 -254.8937 455250.5360 29.6160 32.9196 SMD 467500 -11.4431 -12.9552 4.90947 0 0 -292.262 PRESSURE: 467500 -12297 -31.5198 -27.6045 -31.5198 -11885.3 -97.8109 -15.1555 -93.6589 -13534.3 GPRESSURE: 467500 668.839 -136.84 -12.0537 -63.1772 552.763 91.9691 -33.0467 29.5908 -1227.46 PRESSAVG: 467500 470.484 -1.92613 177.224 -1.92613 482.272 -11.0769 186.178 -7.36301 -950.983 GPRESSAVG: 467500 455.712 -0.575604 183.159 1.13783 491.448 -12.4686 173.19 -2.15702 -955.071 ENERGY: 467500 6338.5076 12217.9965 5026.1180 253.7566 -113424.1995 1215.0945 0.9055 0.0000 35153.6376 -53218.1832 307.9943 -88371.8208 -53033.1834 308.5182 -12572.1897 -1.9518 455539.0149 0.5909 -2.6368 SMD 467600 -11.4025 -13.0895 4.80546 0 0 -285.105 PRESSURE: 467600 -12579.1 74.2905 107.388 74.2905 -12566.8 142.685 112.279 142.427 -13443.6 GPRESSURE: 467600 19.0796 101.114 61.4828 -2.32096 0.762046 119.902 263.678 181.584 -1550.57 PRESSAVG: 467600 604.796 40.8368 179.452 40.8368 545.735 30.2703 187.28 32.5494 -1092.6 GPRESSAVG: 467600 599.882 41.1481 175.7 33.2594 537.99 45.8478 197.788 31.7946 -1100.3 ENERGY: 467600 6497.6287 12238.7284 5111.3828 246.2548 -113341.9994 1078.0275 0.6229 0.0000 35016.2212 -53153.1330 306.7904 -88169.3542 -52974.6646 308.7149 -12863.1628 -510.2432 455887.7004 19.3119 12.5230 SMD 467700 -11.9205 -13.631 4.69706 0 0 -277.642 PRESSURE: 467700 -11946.6 -186.408 118.862 -186.408 -12587.1 44.0956 122.266 39.1701 -13283.1 GPRESSURE: 467700 171.091 -68.6787 132.085 -177.136 -54.9477 56.7225 111.714 -99.1769 -1401.2 PRESSAVG: 467700 628.209 -73.1447 79.1589 -73.1447 341.017 50.9097 84.7407 48.4212 -980.058 GPRESSAVG: 467700 628.502 -69.5317 72.7295 -74.028 343.335 32.7783 84.1601 40.2775 -978.346 ENERGY: 467700 6495.7499 12272.6635 5072.5917 259.3564 -113257.7230 1036.5035 0.7834 0.0000 35026.3061 -53093.7683 306.8787 -88120.0745 -52910.5645 308.8037 -12605.6277 -428.3512 455518.6299 -3.6107 -2.1696 SMD 467800 -11.7418 -13.4013 4.65356 0 0 -274.689 PRESSURE: 467800 -11042.6 -29.1324 26.6185 -29.1324 -11321.7 -29.5589 27.5231 -30.225 -12832.2 GPRESSURE: 467800 964.65 119.526 -79.811 132.188 713.965 185.278 -105.924 199.648 -968.42 PRESSAVG: 467800 551.771 -66.568 125.305 -66.568 456.028 118.573 125.886 116.705 -1151.8 GPRESSAVG: 467800 555.486 -60.3796 133.361 -64.4315 448.492 125.267 123.234 118.767 -1150.06 ENERGY: 467800 6372.8966 12166.8236 5096.2902 239.4445 -113309.7333 1178.3198 0.7189 0.0000 35170.4175 -53084.8222 308.1413 -88255.2397 -52898.4615 308.3799 -11732.1616 236.7315 454872.5995 -48.0004 -48.6944 SMD 467900 -11.5646 -12.8738 4.43298 0 0 -259.433 PRESSURE: 467900 -11550.1 -129.122 493.311 -129.122 -12005.2 -158.038 487.552 -147.073 -12805.5 GPRESSURE: 467900 555.232 -50.7254 421.624 -130.977 242.728 34.8769 453.223 164.02 -904.082 PRESSAVG: 467900 541.357 -115.11 79.4832 -115.11 603.843 53.3667 81.148 59.1902 -1043.34 GPRESSAVG: 467900 544.764 -118.037 69.1804 -122.33 604.712 49.3117 85.1477 67.0639 -1047.85 ENERGY: 467900 6511.7979 12270.1820 5023.2479 255.7404 -113631.3530 1433.9637 0.8298 0.0000 34951.5076 -53184.0837 306.2234 -88135.5913 -53003.0720 308.5298 -12120.2547 -35.3743 455154.8469 33.9522 33.8743 SMD 468000 -11.9003 -13.393 4.75514 0 0 -281.886 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 468000 -11371.3 -354.56 -43.1918 -354.56 -11722.6 143.778 -38.0505 153.01 -12368.8 GPRESSURE: 468000 865.885 -314.186 28.7608 -209.422 798.981 86.5632 175.73 -14.9407 -646.847 PRESSAVG: 468000 539.621 -80.4005 95.2676 -80.4005 512.189 80.5208 97.0405 85.5872 -1096.49 GPRESSAVG: 468000 540.423 -87.7281 106.483 -73.2311 526.77 83.0022 100.441 68.3773 -1082.95 TIMING: 468000 CPU: 10868.8, 0.0231274/step Wall: 10868.8, 0.0231274/step, 35.5391 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 468000 6347.9752 12110.5312 5004.7478 259.8607 -113448.9828 1238.6662 0.3760 0.0000 35187.8349 -53298.9908 308.2939 -88486.8257 -53112.3077 308.5252 -11820.9064 339.3398 454882.5148 -14.8934 -5.2540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 468000 WRITING COORDINATES TO DCD FILE AT STEP 468000 WRITING COORDINATES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART VELOCITIES SMD 468100 -11.8174 -13.6177 4.71647 0 0 -279.268 PRESSURE: 468100 -11754.1 -24.1276 -130.028 -24.1276 -11671.4 233.255 -120.561 237.506 -12675.7 GPRESSURE: 468100 713.21 -54.4771 -13.086 -137.453 828.116 12.3381 -120.092 39.1373 -703.365 PRESSAVG: 468100 498.642 -103.511 6.66576 -103.511 658.869 108.996 15.6983 117.946 -1088.4 GPRESSAVG: 468100 504.436 -101.399 7.12278 -98.5235 650.116 108.189 13.444 122.624 -1096.82 ENERGY: 468100 6395.5193 12048.4106 5028.6597 248.5481 -113622.4954 1456.4992 0.6834 0.0000 35167.9582 -53276.2170 308.1198 -88444.1752 -53089.6864 308.5110 -12033.7069 279.3201 454392.1836 23.0365 19.2452 SMD 468200 -11.7488 -13.4291 4.63971 0 0 -274.005 PRESSURE: 468200 -12140.8 108.162 -150.05 108.162 -12052.6 283.159 -143.403 287.92 -13847.5 GPRESSURE: 468200 98.9618 146.431 -172.418 81.5451 344.881 205.023 -92.0387 142.802 -1541.55 PRESSAVG: 468200 504.598 -25.1669 26.6038 -25.1669 602.915 -52.3699 34.2551 -45.5925 -1136.17 GPRESSAVG: 468200 502.638 -16.5031 25.0732 -38.2114 599.053 -49.0729 28.5754 -40.0704 -1134.58 ENERGY: 468200 6442.4764 12287.1215 5040.3182 251.8770 -113165.3849 1004.5735 0.9824 0.0000 34935.1587 -53202.8773 306.0801 -88138.0360 -53023.9133 308.1783 -12680.3057 -365.9032 455608.3373 -9.5525 -10.9625 LDB: ============= START OF LOAD BALANCING ============== 10917.8 LDB: ============== END OF LOAD BALANCING =============== 10917.8 SMD 468300 -11.8967 -13.5918 4.78693 0 0 -284.303 PRESSURE: 468300 -10996 -343.377 -222.404 -343.377 -11154 -81.9876 -222.602 -76.4286 -12830.4 GPRESSURE: 468300 1213.62 -342.636 -62.8495 -241.581 1194.09 -56.4193 -95.7173 -117.424 -449.831 PRESSAVG: 468300 538.274 -118.509 42.308 -118.509 587.319 87.7588 45.5678 92.5863 -1158.11 GPRESSAVG: 468300 530.523 -121.965 44.3558 -106.371 583.789 88.3632 48.533 95.2935 -1143.5 ENERGY: 468300 6352.6006 12192.3450 5068.5267 246.4956 -113849.3095 1561.6115 0.3911 0.0000 35175.1949 -53252.1441 308.1832 -88427.3389 -53065.0977 308.7673 -11660.0947 652.6239 454356.6764 -10.8382 -9.7307 LDB: ============= START OF LOAD BALANCING ============== 10920.1 LDB: TIME 10920.1 LOAD: AVG 1.53791 MAX 1.5961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25573 LDB: TIME 10920.1 LOAD: AVG 1.53791 MAX 1.5961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25573 LDB: ============== END OF LOAD BALANCING =============== 10920.2 SMD 468400 -12.1429 -13.9184 4.43528 0 0 -259.94 PRESSURE: 468400 -12765 -353.155 49.3065 -353.155 -11965.8 42.2357 65.4652 60.1875 -14007.9 GPRESSURE: 468400 -552.378 -227.188 -2.04121 -125.471 -32.8933 -58.891 82.6805 -121.103 -1921.47 PRESSAVG: 468400 607.985 -93.5761 92.1688 -93.5761 642.078 88.1447 99.3887 98.5466 -1238.15 GPRESSAVG: 468400 607.367 -110.952 78.4191 -88.0762 643.377 84.2282 102.597 90.4514 -1256.33 ENERGY: 468400 6523.8255 12063.3160 5078.7360 241.9778 -113017.1069 769.5107 1.3365 0.0000 35060.7215 -53277.6830 307.1802 -88338.4045 -53095.9600 308.8381 -12912.8951 -835.5818 456989.6254 3.9706 -1.8607 SMD 468500 -12.6921 -13.8884 4.80924 0 0 -285.992 PRESSURE: 468500 -11995.1 -215.439 308.221 -215.439 -11437.1 -193.621 316.89 -174.993 -13056.3 GPRESSURE: 468500 694.072 -73.5422 257.167 -306.854 908.203 -116.121 182.633 -101.806 -744.648 PRESSAVG: 468500 481.032 -182.757 53.0542 -182.757 665.778 19.1842 64.9774 40.4575 -1146.79 GPRESSAVG: 468500 482.11 -165.358 59.4463 -186.313 661.635 18.2725 61.0106 43.5156 -1134.3 ENERGY: 468500 6377.9491 12210.0141 5045.7712 241.0845 -113797.9173 1372.7751 1.2614 0.0000 35191.2687 -53357.7933 308.3240 -88549.0620 -53172.8159 308.4255 -12162.8353 285.8753 454671.4929 0.0077 3.1487 SMD 468600 -12.8276 -13.5574 4.94853 0 0 -295.739 PRESSURE: 468600 -11853.7 -182.023 493.576 -182.023 -11802.6 -81.8251 502.941 -62.2755 -13569.4 GPRESSURE: 468600 433.041 -156.428 455.351 -223.499 187.013 49.3167 430.499 137.839 -1429.13 PRESSAVG: 468600 624.122 -70.8606 145.299 -70.8606 690.567 95.7353 154.002 113.358 -1223.68 GPRESSAVG: 468600 622.937 -75.3353 147.206 -71.2215 699.209 99.0596 148.119 110.834 -1227.9 ENERGY: 468600 6432.9886 12079.8943 5040.6765 266.6752 -113382.3307 1029.8681 0.9380 0.0000 35146.3063 -53384.9838 307.9301 -88531.2901 -53197.9491 308.5128 -12408.5791 -269.6907 455147.3042 30.3375 31.4153 SMD 468700 -12.2553 -13.8215 4.80987 0 0 -286.175 PRESSURE: 468700 -12179.8 -102.334 46.9969 -102.334 -12015.2 -293.236 54.3134 -274.957 -13480.1 GPRESSURE: 468700 287.28 25.6787 -97.7767 -77.033 302.169 -19.3534 -40.0205 -109.778 -1258.89 PRESSAVG: 468700 562.198 -22.8398 116.836 -22.8398 597.147 57.9155 123.161 76.7513 -1203.21 GPRESSAVG: 468700 564.211 -19.7082 111.682 -18.5764 595.902 75.1 129.869 72.8838 -1207.89 ENERGY: 468700 6430.5017 12222.8226 5026.5141 237.8174 -113552.9286 1130.3642 1.6393 0.0000 35108.9328 -53394.3365 307.6026 -88503.2693 -53212.6986 308.0551 -12558.3859 -223.1456 455042.0506 -14.6222 -15.9259 SMD 468800 -12.1121 -13.8392 4.4843 0 0 -263.625 PRESSURE: 468800 -11849.4 32.5805 309.738 32.5805 -11383.8 275.437 317.523 304.02 -13791.9 GPRESSURE: 468800 800.576 -77.6829 85.5874 1.99292 844.583 264.915 197.785 257.094 -1260.98 PRESSAVG: 468800 668.641 -128.33 113.099 -128.33 602.822 150.363 118.489 174.558 -1290.15 GPRESSAVG: 468800 660.06 -127.823 120.9 -130.164 605.326 123.084 122.445 185.906 -1281.82 ENERGY: 468800 6474.7770 12120.4665 4996.9380 241.7189 -113518.5565 1219.7232 2.5391 0.0000 35147.9347 -53314.4592 307.9443 -88462.3939 -53130.7365 308.1368 -12341.6907 128.0590 455948.7945 -6.2299 -5.4766 SMD 468900 -12.1523 -13.8311 4.49983 0 0 -264.772 PRESSURE: 468900 -11506.4 -541.784 248.103 -541.784 -11719.2 190.467 246.803 210.315 -13226.6 GPRESSURE: 468900 748.125 -379.071 194.61 -254.713 531.155 166.276 -44.1202 84.4477 -1224.84 PRESSAVG: 468900 611.137 -28.1685 91.0345 -28.1685 657.127 124.886 91.1954 148.764 -1263.45 GPRESSAVG: 468900 613.116 -30.8632 94.3805 -33.8014 652.134 128.245 82.7049 131.99 -1266.46 ENERGY: 468900 6382.6497 12108.1213 5006.1674 244.8764 -113259.3795 1079.7448 1.3216 0.0000 35024.2942 -53412.2041 306.8611 -88436.4983 -53225.4996 307.5624 -12150.7733 18.1476 456667.1244 1.6053 -0.4037 SMD 469000 -11.9616 -13.4979 4.53457 0 0 -267.256 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 469000 -10722.2 -196.397 193.275 -196.397 -11118.8 -168.041 189.612 -160.819 -13127.2 GPRESSURE: 469000 1244.97 -170.177 170.247 12.7009 1142.65 -123.612 60.8596 -150.026 -1069.98 PRESSAVG: 469000 607.879 -18.3358 54.5659 -18.3358 627.237 110.425 51.181 125.382 -1278.25 GPRESSAVG: 469000 616.252 -26.8215 51.1542 -12.7354 630.391 118.149 47.8715 136.12 -1278.41 TIMING: 469000 CPU: 10891.9, 0.0231475/step Wall: 10891.9, 0.0231475/step, 35.5635 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 469000 6379.4883 12185.2209 5042.6001 253.7410 -113625.6936 1280.4866 0.7661 0.0000 35133.5253 -53349.8653 307.8181 -88483.3906 -53167.4339 307.2611 -11656.0383 439.2110 454624.8890 -14.3782 -10.5875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 469000 WRITING COORDINATES TO DCD FILE AT STEP 469000 WRITING COORDINATES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART VELOCITIES SMD 469100 -12.2103 -13.3829 4.83977 0 0 -288.53 PRESSURE: 469100 -12023 -77.3866 556.824 -77.3866 -11911.2 467.588 557.46 458.749 -13494.1 GPRESSURE: 469100 392.098 21.9559 240.286 -33.4478 533.503 226.227 447.825 113.711 -1337.96 PRESSAVG: 469100 669.294 -24.357 86.7437 -24.357 638.407 36.7428 84.2436 39.2878 -1260.68 GPRESSAVG: 469100 667.853 -2.69342 83.1138 -35.3368 639.729 41.2452 96.5983 33.7109 -1253.5 ENERGY: 469100 6541.0640 12057.4764 5051.7031 220.1319 -113628.9301 1097.6487 1.0974 0.0000 35271.8029 -53388.0057 309.0296 -88659.8086 -53200.9258 308.5101 -12476.1229 -137.4517 454572.3311 15.6733 18.0258 SMD 469200 -12.0041 -13.1373 4.47518 0 0 -263.268 PRESSURE: 469200 -12018.9 97.1479 263.376 97.1479 -11869.4 -10.1084 266.723 -13.5586 -13746.8 GPRESSURE: 469200 623.576 103.67 218.649 182.519 489.55 21.2657 186.949 -85.5621 -1636.38 PRESSAVG: 469200 512.39 -11.2624 105.14 -11.2624 620.219 -2.63728 106.364 -12.3248 -1192.25 GPRESSAVG: 469200 514.671 -30.7694 114.96 -4.20241 622.266 0.247647 103.311 -16.2461 -1203.09 ENERGY: 469200 6406.4190 12315.8578 5068.5223 251.8378 -113531.8471 991.0890 0.6331 0.0000 35150.6562 -53346.8319 307.9682 -88497.4880 -53160.9312 308.4857 -12545.0240 -174.4190 455245.9651 -19.8807 -22.0493 SMD 469300 -11.5756 -13.1933 4.12154 0 0 -238.767 PRESSURE: 469300 -11877.8 217.815 312.887 217.815 -11632 99.3732 321.593 98.1022 -13012.7 GPRESSURE: 469300 745.136 53.3971 346.374 -30.37 750.899 106.917 285.865 26.599 -1306.56 PRESSAVG: 469300 513.268 105.042 104.783 105.042 605.123 46.107 108.829 45.687 -1132.66 GPRESSAVG: 469300 509.835 112.39 95.4691 94.4861 605.886 37.9202 109.629 44.228 -1134.21 ENERGY: 469300 6453.3510 12228.9223 5012.3157 265.3088 -113764.1498 1307.0883 0.6058 0.0000 35240.6251 -53255.9328 308.7564 -88496.5579 -53073.1193 309.2784 -12174.1652 63.1585 454018.5920 -4.7554 -6.1623 SMD 469400 -11.6693 -13.4739 4.51135 0 0 -265.92 PRESSURE: 469400 -12043.8 207.619 -75.1083 207.619 -12021.6 -285.24 -69.1317 -289.186 -13761.4 GPRESSURE: 469400 336.995 151.666 -193.344 -96.2765 236.064 -211.194 93.7083 -162.65 -1622.14 PRESSAVG: 469400 582.287 0.0750092 96.1804 0.0750092 587.528 25.4603 105.844 21.4283 -1120.63 GPRESSAVG: 469400 582.618 -1.40745 94.1663 2.72888 581.436 33.0084 97.1685 33.1454 -1108.32 ENERGY: 469400 6458.9529 12351.1611 5059.0260 252.9154 -113290.6109 916.6401 0.2037 0.0000 34971.6025 -53280.1092 306.3994 -88251.7117 -53093.5493 308.6814 -12608.9528 -349.6953 454372.8408 16.3941 18.5786 SMD 469500 -11.9987 -13.2922 4.80785 0 0 -286.591 PRESSURE: 469500 -12014.3 72.2615 20.9206 72.2615 -11705.3 -23.1977 21.7451 -33.7587 -13716 GPRESSURE: 469500 482.208 -51.3163 121.373 114.885 589.781 -247.726 75.4787 104.06 -1459.03 PRESSAVG: 469500 488.534 93.3961 86.5858 93.3961 652.291 32.7493 86.951 24.1082 -1088.01 GPRESSAVG: 469500 491.294 97.7121 86.7032 103.538 652.898 27.5452 84.5897 32.3588 -1082.8 ENERGY: 469500 6402.6453 12191.6168 5009.9629 261.8617 -113539.0208 1229.0431 0.8273 0.0000 35141.3174 -53301.7464 307.8864 -88443.0638 -53120.3168 308.6537 -12478.5643 -129.0137 455201.5709 17.6060 20.4635 SMD 469600 -11.8229 -12.9291 4.96753 0 0 -297.754 PRESSURE: 469600 -12170.5 217.695 165.509 217.695 -12203.3 -151.967 170.869 -167.015 -13031 GPRESSURE: 469600 266.234 69.0498 29.3297 24.9389 393.523 -178.764 48.0834 -239.053 -1095.01 PRESSAVG: 469600 583.285 49.8721 137.741 49.8721 606.552 -27.7492 139.075 -38.14 -1093.16 GPRESSAVG: 469600 576.892 44.8249 130.877 50.5766 612.246 -25.8336 147.778 -49.855 -1099.17 ENERGY: 469600 6307.8211 12273.7248 5020.9924 240.2925 -113770.9131 1336.8822 1.9314 0.0000 35290.1583 -53299.1104 309.1904 -88589.2687 -53105.8092 308.3933 -12468.2642 -145.0840 455776.8911 32.2258 29.9898 SMD 469700 -11.5574 -12.5742 4.98912 0 0 -299.324 PRESSURE: 469700 -12390 111.542 164.49 111.542 -12294.4 204.841 177.078 197.503 -13114.2 GPRESSURE: 469700 368.234 185.067 -53.5228 0.128492 143.454 121.66 88.9683 93.0683 -967.195 PRESSAVG: 469700 521.899 2.32446 174.42 2.32446 594.833 24.2498 185.089 11.9695 -1161.66 GPRESSAVG: 469700 532.391 7.39144 180.863 -5.56172 588.3 17.4499 186.504 16.9967 -1170.92 ENERGY: 469700 6378.0467 12143.0887 5032.0135 238.9531 -113619.2069 1280.1374 2.6967 0.0000 35133.8635 -53410.4074 307.8211 -88544.2709 -53218.7015 307.9086 -12599.5377 -151.8356 455257.5005 -14.9748 -16.7443 SMD 469800 -11.7144 -12.7492 4.61939 0 0 -273.705 PRESSURE: 469800 -11860.5 -83.1896 359.211 -83.1896 -11561.3 -64.4825 380.266 -75.9074 -13063 GPRESSURE: 469800 860.698 -181.471 259.427 -132.743 696.496 19.9261 262.089 -99.4972 -1003.92 PRESSAVG: 469800 506.026 -72.4779 100.419 -72.4779 669.081 -87.4714 114.21 -96.3199 -1142.34 GPRESSAVG: 469800 504.804 -81.7784 108.352 -66.4588 663.649 -76.8006 105.622 -94.5033 -1141.79 ENERGY: 469800 6361.4804 12168.0561 5038.2871 239.8791 -113780.9119 1327.5162 3.7486 0.0000 35209.5308 -53432.4136 308.4840 -88641.9444 -53247.0017 308.0278 -12161.5804 184.4232 454592.7376 10.9213 8.8871 SMD 469900 -11.9147 -13.42 4.46146 0 0 -262.802 PRESSURE: 469900 -12417.6 260.63 32.1565 260.63 -11777.8 -136.8 45.2437 -148.342 -13555.1 GPRESSURE: 469900 9.1392 387.137 -123.466 38.2387 464.348 -11.4511 -95.9274 -107.179 -1252.39 PRESSAVG: 469900 517.887 -91.3315 141.774 -91.3315 617.303 -7.76869 161.756 -17.829 -1166.32 GPRESSAVG: 469900 506.035 -77.6088 138.959 -96.3213 616.999 -16.6714 159.32 -19.0717 -1160.12 ENERGY: 469900 6367.6996 12246.9592 4998.7335 253.8312 -113421.9927 983.4923 2.4860 0.0000 35173.3311 -53395.4597 308.1669 -88568.7908 -53206.2647 307.9827 -12583.5159 -259.6335 456100.0021 -10.3757 -12.3603 SMDTITLE: TS CURRENT_POSITION FORCE SMD 470000 -12.1593 -14.231 4.8174 0 0 -287.602 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 470000 -11530.2 -65.1438 144.141 -65.1438 -11380.6 -68.8187 155.162 -71.1085 -12194.9 GPRESSURE: 470000 773.446 -77.9401 123.587 -60.2128 735.341 -9.69045 116.661 -4.21552 -341.191 PRESSAVG: 470000 504.564 -26.2564 108.033 -26.2564 491.264 -28.987 120.905 -32.2505 -1105.28 GPRESSAVG: 470000 508.019 -38.4604 98.8303 -21.3433 502.258 -32.081 128.663 -38.3731 -1108.79 TIMING: 470000 CPU: 10915.1, 0.0231817/step Wall: 10915.1, 0.0231817/step, 35.6097 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470000 6335.4704 12211.7883 5056.1478 231.3400 -113727.4635 1467.4722 1.4148 0.0000 35152.7542 -53271.0758 307.9866 -88423.8300 -53083.2572 307.6943 -11701.9220 389.1989 455645.4787 -36.4849 -32.8364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES SMD 470100 -12.3837 -13.6212 4.51429 0 0 -266.611 PRESSURE: 470100 -11648.5 -357.438 -100.298 -357.438 -11463.1 -137.349 -83.9455 -138.553 -13700 GPRESSURE: 470100 376.825 -383.38 -71.8827 -92.9172 411.598 46.5951 122.445 -125.925 -1713.73 PRESSAVG: 470100 564.637 -64.8198 125.22 -64.8198 626.734 -26.8639 137.971 -29.9817 -1100.15 GPRESSAVG: 470100 567.294 -63.1171 134.682 -61.3332 617.159 -23.1857 141.195 -24.7794 -1092.57 ENERGY: 470100 6319.2674 12201.0969 5064.4438 243.1579 -113579.4340 1223.3597 1.0333 0.0000 35269.2263 -53257.8486 309.0070 -88527.0749 -53071.1026 308.3663 -12270.5650 -308.4353 456245.8947 30.4078 30.6259 SMD 470200 -12.429 -13.9832 4.81087 0 0 -287.287 PRESSURE: 470200 -12150.6 -251.206 -223.185 -251.206 -12366.1 -280.87 -206.344 -286.113 -13549.2 GPRESSURE: 470200 131.566 -49.3355 -240.162 -59.3237 32.105 -26.8077 -171.929 -35.9484 -1518.9 PRESSAVG: 470200 483.21 -15.4473 9.97135 -15.4473 564.768 -10.1556 26.9678 -15.1943 -1192.9 GPRESSAVG: 470200 486.099 -11.7214 8.45942 -20.1636 581.074 -6.75926 26.4399 -15.5261 -1192.76 ENERGY: 470200 6354.1582 12132.4370 5063.5076 244.9199 -113229.2176 1032.6547 1.3554 0.0000 35201.5716 -53198.6130 308.4143 -88400.1847 -53014.5093 308.6756 -12688.6422 -451.7428 457276.8778 -48.3075 -41.8609 SMD 470300 -12.2965 -13.6199 4.70452 0 0 -279.967 PRESSURE: 470300 -12366 -152.939 117.249 -152.939 -12083.9 -87.9583 131.065 -94.2768 -13114.8 GPRESSURE: 470300 134.675 -128.319 23.2989 -79.3413 554.431 -1.4414 158.338 120.14 -997.032 PRESSAVG: 470300 486.008 9.23532 28.327 9.23532 669.653 -39.8333 43.477 -44.1002 -1138.11 GPRESSAVG: 470300 486.76 3.73562 32.5383 10.6879 664.816 -47.6646 33.2235 -40.9292 -1139.53 ENERGY: 470300 6447.7191 12180.0677 5081.1513 246.1625 -113605.1065 1308.0854 1.6236 0.0000 35129.3302 -53210.9667 307.7813 -88340.2969 -53027.9766 308.1866 -12521.5391 -102.6421 455801.2885 5.8498 4.0144 SMD 470400 -12.1437 -13.5096 4.32416 0 0 -253.609 PRESSURE: 470400 -12017.6 89.2681 112.432 89.2681 -11343.7 -107.811 127.412 -111.308 -13579.2 GPRESSURE: 470400 589.074 -14.385 -109.018 57.4822 890.652 130.286 138.947 194.516 -1238.74 PRESSAVG: 470400 570.648 -54.2686 53.1093 -54.2686 626.318 49.7547 66.9263 43.5157 -1132.54 GPRESSAVG: 470400 568.789 -55.48 58.078 -58.444 618.612 42.7318 75.8476 40.9604 -1141.64 ENERGY: 470400 6409.4708 12260.7846 5109.8060 241.9432 -113806.8576 1337.3787 1.7695 0.0000 35274.5617 -53171.1432 309.0538 -88445.7049 -52983.9096 308.7181 -12313.5062 80.3300 455412.1523 21.4759 15.2549 SMD 470500 -11.9942 -13.4018 4.11486 0 0 -239.137 PRESSURE: 470500 -11049.5 -46.3761 100.694 -46.3761 -11356.4 -85.0422 112.43 -86.7326 -12947.9 GPRESSURE: 470500 1122.49 -42.3195 119.194 -40.0046 1112.33 94.9281 53.5669 58.1785 -790.689 PRESSAVG: 470500 549.296 -32.9532 18.5709 -32.9532 683.047 16.5567 31.3897 15.8135 -1269.46 GPRESSAVG: 470500 550.109 -31.8585 5.49739 -29.878 690.421 22.9181 38.3406 6.87447 -1275.81 ENERGY: 470500 6298.1114 12248.5424 5028.4014 261.3472 -113616.9459 1358.1437 1.1589 0.0000 35164.1500 -53257.0909 308.0864 -88421.2409 -53074.9631 308.3576 -11784.5941 481.3781 454942.7483 -12.3721 -11.7600 SMD 470600 -12.233 -13.5786 4.4794 0 0 -264.534 PRESSURE: 470600 -11820.2 -315.262 -99.154 -315.262 -12304.9 -80.9636 -89.205 -88.1965 -13952.7 GPRESSURE: 470600 251.245 -49.5095 -74.3139 -12.2119 -57.646 19.43 75.0811 -117.892 -1846.3 PRESSAVG: 470600 633.748 -127.793 128.721 -127.793 484.161 -60.0988 138.097 -62.8934 -1148.77 GPRESSAVG: 470600 630.264 -117.374 127.252 -119.016 478.922 -57.3387 131.055 -52.5296 -1145.34 ENERGY: 470600 6423.4353 12190.0635 5028.4631 254.5902 -113511.9620 1080.0051 0.8275 0.0000 35246.2692 -53288.3078 308.8059 -88534.5770 -53101.2037 307.9721 -12692.6182 -550.8992 456109.1586 -10.2865 -12.0513 SMD 470700 -12.12 -13.322 4.53296 0 0 -268.325 PRESSURE: 470700 -10989.8 14.2331 -196.173 14.2331 -11671.8 -103.851 -180.352 -113.958 -12690.7 GPRESSURE: 470700 1076.97 -91.4465 -130.243 -28.3792 800.995 -7.19356 30.1531 -49.0316 -571.428 PRESSAVG: 470700 624.869 -75.8065 -2.05961 -75.8065 553.937 -44.2353 12.0163 -54.1809 -1267.15 GPRESSAVG: 470700 627.4 -77.471 -4.37794 -83.1925 553.563 -40.4532 21.6409 -50.763 -1263.37 ENERGY: 470700 6341.0436 12267.2442 5035.2096 240.2567 -113871.6942 1494.6693 0.9204 0.0000 35303.1623 -53189.1880 309.3044 -88492.3503 -53007.8592 309.0303 -11784.0840 435.5133 454740.1478 -29.4474 -27.4701 SMD 470800 -11.8296 -13.2994 4.41672 0 0 -260.318 PRESSURE: 470800 -11809.8 221.389 -272.696 221.389 -11356.6 -335.693 -259.5 -347.642 -13374.6 GPRESSURE: 470800 361.457 31.9364 -15.6001 93.6554 519.05 -217.336 -129.62 -281.196 -1463.54 PRESSAVG: 470800 555.873 -8.03664 128.208 -8.03664 464.029 -70.7197 142.723 -79.1602 -1049.45 GPRESSAVG: 470800 558.538 -17.8779 139.11 -15.0851 465.979 -62.8364 135.976 -92.8127 -1048.61 ENERGY: 470800 6387.2250 12214.6661 5034.1699 229.7549 -113390.3593 1202.8891 0.7785 0.0000 35161.7226 -53159.1532 308.0651 -88320.8758 -52981.0117 309.2871 -12180.3371 -194.3442 455799.2180 -9.8486 -8.0305 SMD 470900 -11.3942 -14.0606 4.87466 0 0 -292.205 PRESSURE: 470900 -11253.8 -120.303 82.0981 -120.303 -11467 -159.597 88.2843 -158.283 -13044.1 GPRESSURE: 470900 1180.6 -203.271 142.249 -85.0223 583.56 -39.3618 186.882 -39.9787 -984.467 PRESSAVG: 470900 513.081 -81.4183 72.4567 -81.4183 538.622 -42.9928 82.2072 -50.0955 -1107.92 GPRESSAVG: 470900 512.605 -76.9351 58.6396 -86.0216 540.806 -42.0566 87.7221 -45.3484 -1103.79 ENERGY: 470900 6373.2357 12219.2724 5036.7004 256.0119 -113711.3894 1515.4250 0.6796 0.0000 35076.9163 -53233.1481 307.3221 -88310.0645 -53049.8554 308.5185 -11921.6120 259.8975 454672.1452 -18.7383 -16.7942 SMD 471000 -11.8801 -13.8519 4.53331 0 0 -268.558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 471000 -12116 225.064 -26.1247 225.064 -11972.3 48.7383 -8.82255 43.3098 -12735.3 GPRESSURE: 471000 523.794 319.646 153.556 187.819 414.371 161.774 207.469 59.9122 -912.472 PRESSAVG: 471000 592.719 75.1932 73.1793 75.1932 574.942 25.5205 84.0021 24.8074 -1161.89 GPRESSAVG: 471000 594.367 75.8529 87.688 90.6423 573.363 24.2413 73.3679 24.9306 -1160.19 TIMING: 471000 CPU: 10938.3, 0.0232224/step Wall: 10938.3, 0.0232224/step, 35.6658 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 471000 6326.2118 12245.2691 5030.0629 258.1641 -113706.7647 1385.0119 1.4286 0.0000 35212.0271 -53248.5893 308.5059 -88460.6164 -53062.5359 308.7302 -12274.5165 8.5645 455342.1757 1.9249 2.5120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 471000 WRITING COORDINATES TO DCD FILE AT STEP 471000 WRITING COORDINATES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART VELOCITIES SMD 471100 -12.1047 -13.2748 4.63596 0 0 -275.76 PRESSURE: 471100 -12170.1 -76.7979 -245.952 -76.7979 -12449.9 106.559 -228.196 94.2284 -13551 GPRESSURE: 471100 85.9732 -170.253 -200.255 -94.1366 -134.318 -1.94156 -115.53 158.78 -1514.71 PRESSAVG: 471100 637.978 19.3851 -32.8634 19.3851 526.325 30.0202 -18.0295 22.9984 -1146.61 GPRESSAVG: 471100 646.833 20.4837 -45.0265 14.682 530.561 22.1649 -17.0693 18.0814 -1158.16 ENERGY: 471100 6454.9478 12207.2959 4995.7226 241.5620 -113544.8618 1187.5290 1.6710 0.0000 35146.1714 -53309.9621 307.9289 -88456.1335 -53127.6964 308.6305 -12723.6499 -521.0189 455894.6040 5.8970 6.4111 SMD 471200 -12.0489 -13.2391 4.65354 0 0 -277.05 PRESSURE: 471200 -11184 82.9121 101.482 82.9121 -11404.7 164.806 122.026 143.383 -12998.3 GPRESSURE: 471200 1047.75 66.2815 164.458 -30.2548 747.778 30.7155 146.938 -68.5959 -862.321 PRESSAVG: 471200 556.361 75.3525 -42.2796 75.3525 523.504 -6.00791 -26.0498 -23.6606 -1043.71 GPRESSAVG: 471200 546.967 82.8938 -44.2609 66.9486 516.286 -26.3204 -30.2796 -16.1392 -1033.85 ENERGY: 471200 6369.9084 12213.4149 5023.0569 243.1548 -113699.5293 1402.5428 2.4201 0.0000 35084.2480 -53360.7835 307.3864 -88445.0315 -53172.9344 307.8217 -11862.3118 311.0700 455040.3722 12.0522 9.8009 SMD 471300 -12.0091 -13.4594 4.7416 0 0 -283.238 PRESSURE: 471300 -11992.8 -282.747 87.2949 -282.747 -12110.6 123.356 107.74 105.007 -13443.7 GPRESSURE: 471300 389.048 -204.186 161.537 -46.287 450.783 -69.3181 71.414 -193.706 -1149.58 PRESSAVG: 471300 414.011 3.71229 -29.0341 3.71229 637.669 -57.9265 -9.65048 -78.3976 -1107.53 GPRESSAVG: 471300 417.003 -2.5281 -27.6817 6.73117 637.472 -35.6003 -3.06451 -85.1849 -1102.85 ENERGY: 471300 6311.7832 12137.4279 5069.7598 249.4405 -113574.2182 1260.1746 2.3379 0.0000 35149.3580 -53393.9364 307.9568 -88543.2943 -53205.2437 307.7136 -12515.7318 -103.2499 455441.3379 -18.6169 -16.1236 SMD 471400 -12.2479 -13.0213 4.40394 0 0 -259.847 PRESSURE: 471400 -11825.7 -389.96 293.329 -389.96 -11067.2 -167.093 312.421 -184.536 -12903.7 GPRESSURE: 471400 722.56 -88.2487 57.802 -184.183 1025.11 -414.594 63.7196 -330.742 -703.02 PRESSAVG: 471400 562.796 3.96187 -13.7139 3.96187 554.931 -112.62 7.18899 -128.783 -1089.05 GPRESSAVG: 471400 554.862 -2.07318 -12.1317 11.2774 557.003 -120.066 1.84289 -125.375 -1094.58 ENERGY: 471400 6371.7506 12347.4138 5018.6569 252.2508 -113871.8461 1481.4164 1.9779 0.0000 35026.6526 -53371.7270 306.8817 -88398.3796 -53193.5776 308.3151 -11932.2186 348.2163 454240.7876 9.5574 5.7612 SMD 471500 -11.9258 -13.4496 4.48999 0 0 -265.896 PRESSURE: 471500 -11244.1 -108.272 35.1996 -108.272 -11579.5 -45.6316 50.7442 -61.4708 -12783.4 GPRESSURE: 471500 1052.84 81.4852 -146.103 178.397 841.822 -34.9998 -179.4 -60.8234 -591.269 PRESSAVG: 471500 612.844 -83.7049 38.1386 -83.7049 559.217 -98.4958 54.8018 -114.014 -1191.74 GPRESSAVG: 471500 617.259 -74.2676 54.6557 -95.2289 559.804 -87.9371 49.9193 -125.972 -1194.02 ENERGY: 471500 6324.5702 12201.7710 5031.2982 251.5391 -113865.0639 1540.5179 2.0129 0.0000 35203.7296 -53309.6248 308.4332 -88513.3545 -53128.2478 308.6733 -11868.9774 434.4648 454711.7755 -6.5595 -5.6517 SMD 471600 -11.9865 -13.4478 4.56665 0 0 -271.291 PRESSURE: 471600 -11473.8 -573.255 4.96708 -573.255 -12098.8 -380.323 21.0246 -388.941 -13684.5 GPRESSURE: 471600 835.618 -440.009 -171.317 -363.812 189.593 -120.699 19.3761 -260.857 -1487.23 PRESSAVG: 471600 632.888 -128.46 19.0141 -128.46 605.594 -175.956 35.3078 -186.749 -1226.13 GPRESSAVG: 471600 642.564 -139.276 7.16509 -125.659 604.255 -170.369 52.2757 -178.955 -1221.29 ENERGY: 471600 6370.8463 12208.8856 5055.1377 245.2288 -113700.9048 1209.5959 1.0532 0.0000 35221.3528 -53388.8045 308.5876 -88610.1573 -53199.1528 307.8867 -12419.0434 -154.0065 454180.2870 4.1185 8.5110 SMD 471700 -11.9045 -13.4397 4.63326 0 0 -275.989 PRESSURE: 471700 -11241.4 -95.4825 156.265 -95.4825 -11600.3 -405.101 169.009 -422.602 -13513.6 GPRESSURE: 471700 939.278 -150.363 -36.5099 -16.5866 651.608 -251.26 86.6044 -257.767 -980.248 PRESSAVG: 471700 613.297 -135.36 47.1675 -135.36 615.776 -208.597 62.4089 -223.271 -1173.54 GPRESSAVG: 471700 607.338 -139.33 49.0673 -142.546 622.263 -219.831 57.58 -209.643 -1178.31 ENERGY: 471700 6286.0388 12240.1527 5006.3996 260.9431 -114010.9046 1471.3614 1.8645 0.0000 35351.8759 -53392.2686 309.7311 -88744.1444 -53197.5996 308.5103 -12118.4327 203.5459 454326.2074 18.5114 17.0960 SMD 471800 -11.5207 -13.36 4.38359 0 0 -258.711 PRESSURE: 471800 -11546.4 -16.0671 -153.703 -16.0671 -11062.9 -160.998 -135.998 -165.982 -13383.7 GPRESSURE: 471800 667.393 -40.8693 -3.34742 186.746 1132.89 -34.0176 -32.8254 -17.9558 -1204.58 PRESSAVG: 471800 589.014 -7.95117 30.3447 -7.95117 604.249 -120.359 44.9724 -129.275 -1166.71 GPRESSAVG: 471800 580.391 2.86016 20.0669 -9.87667 598.87 -119.039 52.8221 -132.166 -1161.66 ENERGY: 471800 6297.2187 12285.8037 5037.6758 255.5610 -113574.0484 1447.4495 1.3708 0.0000 34848.4878 -53400.4812 305.3208 -88248.9690 -53218.8589 308.1592 -11997.6473 198.5702 455008.6032 8.8521 5.8673 SMD 471900 -11.8778 -13.0963 4.50083 0 0 -266.926 PRESSURE: 471900 -11724.5 13.6444 24.0704 13.6444 -11625.7 -196.237 35.6456 -206.401 -13837.5 GPRESSURE: 471900 752.729 31.2955 -49.2544 -136.686 698.39 -167.69 74.0468 -103.975 -1522.55 PRESSAVG: 471900 600.44 -16.3622 93.1132 -16.3622 674.573 -27.1659 106.257 -35.0859 -1203.45 GPRESSAVG: 471900 610.387 -16.6186 98.3968 -8.07666 676.966 -26.3489 92.5545 -45.232 -1206.18 ENERGY: 471900 6301.9685 12208.8972 5065.5379 266.4712 -113450.3350 1033.3186 0.8887 0.0000 35123.1814 -53450.0715 307.7275 -88573.2529 -53264.2667 307.9393 -12395.9093 -23.8092 455494.0739 23.8549 27.0568 SMD 472000 -12.1744 -13.2404 4.56861 0 0 -271.705 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 472000 -11655.9 -164.381 -312.486 -164.381 -11499.3 -24.9798 -304.359 -21.9451 -13925.3 GPRESSURE: 472000 504.256 -186.826 -185.122 -321.398 508.876 51.0789 -103.293 227.202 -1495.17 PRESSAVG: 472000 644.205 -109.338 113.296 -109.338 523.039 -186.941 123.596 -190.54 -1160.37 GPRESSAVG: 472000 640.776 -112.614 119.885 -103.223 521.241 -189.775 123.891 -189.177 -1157.7 TIMING: 472000 CPU: 10961.6, 0.023278/step Wall: 10961.6, 0.023278/step, 35.7447 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 472000 6329.6056 12365.0186 5011.4744 262.6040 -113377.9203 1120.9312 0.5775 0.0000 34840.1057 -53447.6033 305.2473 -88287.7089 -53270.3377 307.2877 -12360.2087 -160.6785 455282.9854 2.2900 1.4398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 472000 WRITING COORDINATES TO DCD FILE AT STEP 472000 WRITING COORDINATES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART VELOCITIES SMD 472100 -12.1656 -13.8678 4.51564 0 0 -268.094 PRESSURE: 472100 -12034 -70.1292 248.344 -70.1292 -11960.4 -22.115 243.4 -20.5801 -13526 GPRESSURE: 472100 449.407 30.141 241.274 -26.0058 646.718 -67.3178 88.2885 -73.2838 -1270.26 PRESSAVG: 472100 488.846 -36.0199 48.1752 -36.0199 591.036 -73.1688 49.492 -70.0968 -1166.98 GPRESSAVG: 472100 482.898 -31.5792 36.7245 -41.0577 579.169 -68.121 61.5505 -61.3641 -1159.87 ENERGY: 472100 6310.9727 12011.9312 5002.0589 251.1205 -113376.2903 1174.1877 1.3191 0.0000 35176.6585 -53448.0417 308.1960 -88624.7002 -53264.2555 307.1922 -12506.8196 -58.0433 454595.2582 -29.0336 -32.5993 SMD 472200 -12.2713 -13.884 4.6762 0 0 -279.319 PRESSURE: 472200 -11960.4 107.144 40.9977 107.144 -11698.1 -27.595 40.029 -38.2412 -13042.8 GPRESSURE: 472200 257.22 -45.1589 253.035 -25.0744 350.843 64.1022 -56.4488 -14.8619 -1240.29 PRESSAVG: 472200 647.879 -56.4874 40.116 -56.4874 400.489 -20.6054 37.9509 -26.8371 -1079.85 GPRESSAVG: 472200 650.545 -68.0233 51.3073 -50.9097 407.163 -34.0323 23.6225 -28.8688 -1095.65 ENERGY: 472200 6364.9467 12197.2074 5024.9129 241.3576 -113449.6719 1199.7559 2.0308 0.0000 34985.6629 -53433.7977 306.5226 -88419.4606 -53244.5353 307.7680 -12233.7635 -210.7433 455797.8085 -10.4945 -12.6472 LDB: ============= START OF LOAD BALANCING ============== 11010.7 LDB: ============== END OF LOAD BALANCING =============== 11010.7 SMD 472300 -12.3284 -13.4163 4.48876 0 0 -266.365 PRESSURE: 472300 -11305.5 468.76 -124.246 468.76 -11862.4 -57.6027 -127.077 -67.0574 -12964 GPRESSURE: 472300 573.775 235.775 -273.158 319.794 249.929 -127.481 -119.072 135.109 -981.714 PRESSAVG: 472300 682.496 42.1498 -37.8133 42.1498 517.376 -48.4742 -38.0281 -54.4978 -1172.63 GPRESSAVG: 472300 678.902 46.864 -44.6027 41.5968 528.074 -43.1812 -38.2697 -46.5113 -1175.95 ENERGY: 472300 6308.0514 12128.7278 5039.3366 265.0219 -113454.8328 1252.2386 3.4969 0.0000 35020.4516 -53437.5080 306.8274 -88457.9596 -53246.8074 307.4841 -12043.9675 -52.6699 455859.2529 9.0824 10.3415 LDB: ============= START OF LOAD BALANCING ============== 11013.1 LDB: TIME 11013.1 LOAD: AVG 1.53785 MAX 1.58281 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2573 LDB: TIME 11013.1 LOAD: AVG 1.53785 MAX 1.58281 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2573 LDB: ============== END OF LOAD BALANCING =============== 11013.1 SMD 472400 -12.539 -13.36 4.67468 0 0 -279.353 PRESSURE: 472400 -11255.6 175.852 166.535 175.852 -11598.2 -201.426 174.055 -219.754 -12960.9 GPRESSURE: 472400 927.448 -74.666 -18.6667 149.857 471.11 -166.777 21.0651 -30.9073 -1104.73 PRESSAVG: 472400 584.268 59.2805 33.8961 59.2805 494.243 -47.434 34.619 -61.7147 -1125.47 GPRESSAVG: 472400 589.054 62.124 35.1219 56.1204 490.821 -41.4808 35.3383 -71.4073 -1112.84 ENERGY: 472400 6432.8342 12193.1177 5043.9803 236.7611 -113661.1760 1334.8852 4.2719 0.0000 35034.5484 -53380.7771 306.9509 -88415.3255 -53200.8133 307.3424 -11938.2431 97.9436 456837.0300 -15.6540 -10.9896 SMD 472500 -12.5644 -13.1135 4.72404 0 0 -282.852 PRESSURE: 472500 -11888.7 267.583 644.747 267.583 -11324.1 -74.0277 650.595 -85.7974 -12390.5 GPRESSURE: 472500 561.879 -43.2921 386.209 80.3133 749.893 -90.5676 426.461 97.3861 -653.316 PRESSAVG: 472500 702.179 44.4946 -26.699 44.4946 485.389 -81.3393 -18.3111 -97.7473 -1140.54 GPRESSAVG: 472500 709.741 52.3464 -29.4492 45.4343 482.892 -85.3622 -10.901 -99.2251 -1142.77 ENERGY: 472500 6355.8138 12139.0287 5077.3895 247.8884 -113449.5445 1374.2047 3.1526 0.0000 34920.2243 -53331.8425 305.9493 -88252.0668 -53150.9497 307.4009 -11867.7744 219.4853 456577.6905 15.6768 16.6212 SMD 472600 -12.0594 -12.9975 4.58413 0 0 -273.201 PRESSURE: 472600 -11816.9 80.6166 22.8786 80.6166 -11617 191.543 19.1099 172.573 -13087.3 GPRESSURE: 472600 450.052 107.209 26.4785 -108.054 777.723 198.236 -26.0243 113.281 -1138.53 PRESSAVG: 472600 634.372 46.7889 -17.5569 46.7889 502.207 -76.8453 -15.5581 -93.9717 -1145.25 GPRESSAVG: 472600 633.162 45.4204 -6.63859 49.123 509.57 -86.7235 -18.9682 -89.8365 -1148.38 ENERGY: 472600 6318.2343 12203.9465 5029.8018 237.2015 -113522.3833 1195.6757 3.2664 0.0000 35182.5968 -53351.6604 308.2480 -88534.2572 -53157.3234 308.4444 -12173.7540 29.7501 456245.7764 -2.8914 -1.8844 SMD 472700 -11.9741 -13.3083 4.18148 0 0 -245.294 PRESSURE: 472700 -11673.1 199.306 -122.006 199.306 -12148.5 155.956 -121.091 151.9 -12864 GPRESSURE: 472700 750.911 146.346 -21.0032 17.4509 431.343 226.814 -161.283 203.546 -854.275 PRESSAVG: 472700 756.953 120.785 -73.6537 120.785 473.704 -91.0327 -76.2791 -100.386 -1211.25 GPRESSAVG: 472700 758.164 114.778 -77.5837 116.563 472.506 -82.2638 -73.0133 -101.412 -1207.86 ENERGY: 472700 6381.4717 12136.5766 5058.2208 246.3088 -113492.9205 1269.0764 1.5053 0.0000 35068.6127 -53331.1481 307.2494 -88399.7608 -53147.2029 307.8270 -12228.5203 109.3263 455557.1320 6.4704 7.6031 SMD 472800 -12.1617 -13.0605 4.00816 0 0 -233.322 PRESSURE: 472800 -11878.7 342.927 107.111 342.927 -12790.3 -135.988 115.737 -141.732 -13620.7 GPRESSURE: 472800 482.356 212.105 75.5527 228.372 -77.5768 -124.859 143.148 -100.032 -1642.02 PRESSAVG: 472800 704.066 72.1999 77.9111 72.1999 450.84 -127.126 83.7742 -132.036 -1175.51 GPRESSAVG: 472800 698.913 64.8546 73.62 70.9053 446.229 -128.399 84.8847 -134.323 -1174.24 ENERGY: 472800 6413.5493 12347.0652 5028.6166 240.8032 -113534.3063 1113.5872 1.0974 0.0000 35042.8234 -53346.7640 307.0234 -88389.5874 -53162.2754 307.8462 -12763.2251 -412.4126 455837.9539 -6.8669 -9.6986 SMD 472900 -11.972 -12.9998 4.41163 0 0 -261.423 PRESSURE: 472900 -11846.6 148.057 -109.859 148.057 -12151.8 -7.21908 -102.997 -17.7144 -12936.6 GPRESSURE: 472900 612.809 7.41494 -33.0371 223.387 316.557 -2.601 95.4234 137.42 -867.185 PRESSAVG: 472900 733.767 62.6616 93.523 62.6616 519.638 -196.681 103.071 -207.024 -1238.03 GPRESSAVG: 472900 737.086 68.8076 94.0466 67.9373 518.47 -192.547 101.354 -206.51 -1248.39 ENERGY: 472900 6461.7627 12170.7579 5073.0365 231.1390 -113686.3347 1415.5878 1.4364 0.0000 35052.9670 -53279.6474 307.1123 -88332.6145 -53099.0953 307.5770 -12311.6616 20.7271 455265.6752 5.1253 2.3882 SMD 473000 -12.2507 -13.0473 4.31857 0 0 -255.027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 473000 -11532.8 277.412 86.1401 277.412 -12149.8 57.253 95.5009 46.6126 -13374.2 GPRESSURE: 473000 578.897 137.384 88.4599 311.327 362.5 -76.7912 17.7144 12.3294 -1224.92 PRESSAVG: 473000 651.314 71.6459 80.592 71.6459 412.319 -46.2259 88.0111 -57.3171 -1094.23 GPRESSAVG: 473000 639.552 73.546 85.3485 56.8505 425.101 -50.89 84.7363 -57.0126 -1093.09 TIMING: 473000 CPU: 10985, 0.0234218/step Wall: 10985, 0.0234218/step, 35.959 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 473000 6403.8334 12116.1379 5076.5576 233.8933 -113408.1846 1207.2488 1.3275 0.0000 35105.5924 -53263.5937 307.5734 -88369.1861 -53078.2699 307.4794 -12352.2860 -94.5094 455974.7824 -10.1989 -9.4780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 473000 WRITING COORDINATES TO DCD FILE AT STEP 473000 WRITING COORDINATES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART VELOCITIES SMD 473100 -12.2688 -13.2021 4.29738 0 0 -253.625 PRESSURE: 473100 -11194.5 250.826 301.012 250.826 -11322.3 23.7136 311.115 18.1934 -13299.2 GPRESSURE: 473100 884.322 -118.447 82.2833 181.872 997.271 166.016 336.936 178.468 -1069.59 PRESSAVG: 473100 667.637 24.0861 56.3735 24.0861 474.176 -84.3595 67.0421 -90.911 -1139.2 GPRESSAVG: 473100 670.255 18.1253 54.9074 30.0209 465.346 -79.5156 69.5434 -92.9202 -1129.67 ENERGY: 473100 6370.0136 12180.5662 5029.1495 270.0541 -113619.5068 1463.4569 1.2419 0.0000 35206.7755 -53098.2490 308.4599 -88305.0245 -52914.8930 308.7874 -11938.6812 270.6693 454929.0512 0.8724 1.9780 SMD 473200 -12.3355 -13.5603 4.50759 0 0 -268.299 PRESSURE: 473200 -11553.1 57.5208 422.031 57.5208 -11629.4 -217.45 437.623 -227.312 -12863.8 GPRESSURE: 473200 777.734 70.8062 186.568 -44.1898 507.291 -103.916 140.363 -19.2056 -748.862 PRESSAVG: 473200 613.115 128.095 108.123 128.095 469.405 -151.991 122.495 -158.288 -1103.9 GPRESSAVG: 473200 626.753 136.31 94.2567 133.769 459.877 -154.774 123.407 -154.354 -1105.95 ENERGY: 473200 6344.7493 12073.0238 5062.1795 244.0661 -113355.1606 1126.9467 1.4072 0.0000 35312.4558 -53190.3323 309.3858 -88502.7881 -52998.2312 309.0138 -12015.4436 178.7210 455977.2099 -7.1263 -6.4393 SMD 473300 -12.6135 -13.4914 4.40926 0 0 -261.537 PRESSURE: 473300 -11469.4 29.0657 -152.743 29.0657 -11930.8 -480.046 -135.972 -488.072 -12801.3 GPRESSURE: 473300 507.962 -59.317 -117.619 -76.6598 363.602 -222.206 39.782 -175.287 -879.039 PRESSAVG: 473300 556.883 75.8863 96.7971 75.8863 524.591 -61.0093 113.483 -70.3328 -1013.11 GPRESSAVG: 473300 549.093 70.0519 119.907 78.9781 535.447 -71.4261 109.511 -57.9408 -1017.26 ENERGY: 473300 6294.2846 12334.5946 5020.7535 258.7395 -113382.6997 1194.3408 1.1430 0.0000 35137.9599 -53140.8837 307.8570 -88278.8436 -52949.7559 308.9426 -12067.2004 -2.4917 455510.8334 22.7894 22.4279 SMD 473400 -12.8185 -13.2819 4.21189 0 0 -247.893 PRESSURE: 473400 -11123.8 192.123 237.217 192.123 -11216.2 -505.689 239.086 -500.059 -12453.4 GPRESSURE: 473400 943.682 86.1145 221.547 58.0809 876.662 -358.181 171.759 8.4847 -607.98 PRESSAVG: 473400 610.944 90.6723 -12.8329 90.6723 486.734 -85.11 -3.54871 -84.7264 -1117.55 GPRESSAVG: 473400 604.167 95.6902 -25.9365 98.6309 484.691 -68.8341 4.8424 -91.1005 -1110.71 ENERGY: 473400 6385.4580 12223.3499 5039.5384 243.2881 -113480.2248 1322.7801 0.5530 0.0000 35296.2554 -52969.0018 309.2438 -88265.2572 -52782.7208 309.2428 -11597.7837 404.1212 454777.5913 -6.6227 -7.2831 SMD 473500 -12.9991 -13.1964 4.17311 0 0 -245.269 PRESSURE: 473500 -12123.2 166.788 404.037 166.788 -12143.1 58.9087 412.989 70.9795 -13728.8 GPRESSURE: 473500 167.54 183.325 347.57 17.182 -14.369 -47.0136 286.293 45.8205 -1698.12 PRESSAVG: 473500 530.77 62.1007 173.476 62.1007 531.418 66.555 177.76 73.6493 -1051.74 GPRESSAVG: 473500 538.824 67.1542 167.833 57.09 531.38 49.7184 170.667 68.8346 -1060.54 ENERGY: 473500 6293.7578 12339.9881 5039.0369 251.3418 -112931.5629 765.6289 0.5897 0.0000 35230.4531 -53010.7664 308.6673 -88241.2196 -52824.9279 309.3374 -12665.0205 -514.9825 456350.5152 3.4842 3.2226 SMD 473600 -12.7888 -13.582 4.26924 0 0 -252.017 PRESSURE: 473600 -11708.6 141.09 114.7 141.09 -11731.2 69.4706 111.403 79.5079 -13691 GPRESSURE: 473600 351.769 158.741 174.851 69.3054 495.616 79.5378 153.996 130.231 -1491.07 PRESSAVG: 473600 625.413 38.232 157.249 38.232 498.696 37.502 158.777 51.332 -1078.35 GPRESSAVG: 473600 625.9 33.1689 159.233 34.6271 502.411 56.5118 159.557 45.4189 -1074.41 ENERGY: 473600 6391.0280 12283.1926 5104.8739 267.9694 -113379.8060 1040.6765 1.2734 0.0000 35245.9226 -53044.8695 308.8029 -88290.7921 -52861.1130 309.9913 -12376.9368 -214.5602 454758.3843 15.2543 17.9671 SMD 473700 -12.5876 -13.5495 4.43552 0 0 -263.64 PRESSURE: 473700 -12409.7 -270.685 168.294 -270.685 -11634.7 8.86418 166.678 10.8581 -13753.3 GPRESSURE: 473700 91.7772 71.4074 118.719 -263.503 573.766 -3.42784 159.229 132.138 -1802.62 PRESSAVG: 473700 638.423 8.41439 136.269 8.41439 614.317 -21.3604 132.228 -14.6909 -1235.22 GPRESSAVG: 473700 639.363 7.86642 143.443 8.32891 607.003 -28.8703 126.542 -5.4942 -1239.27 ENERGY: 473700 6318.8986 12351.2550 5153.9037 256.8265 -113611.4209 1163.5225 2.0767 0.0000 35323.5839 -53041.3540 309.4833 -88364.9379 -52852.6555 310.0430 -12599.2356 -379.0261 455082.0776 5.8396 2.3643 SMD 473800 -12.4971 -13.5313 4.63169 0 0 -277.339 PRESSURE: 473800 -12142.8 121.265 187 121.265 -12145.2 452.686 186.449 469.535 -13464.7 GPRESSURE: 473800 405.495 91.7385 180.499 78.1623 365.711 220.865 205.191 194.907 -1305.74 PRESSAVG: 473800 588.339 -44.7382 32.7291 -44.7382 640.218 103.558 32.4234 113.649 -1176.42 GPRESSAVG: 473800 581.605 -49.9773 30.3554 -41.4575 638.107 97.2511 46.345 111.127 -1173.83 ENERGY: 473800 6436.9291 12197.0162 5058.3660 268.3626 -113490.3084 1239.8968 2.2217 0.0000 35423.9464 -52863.5695 310.3626 -88287.5159 -52672.7450 311.0150 -12584.2242 -178.1790 456375.1548 17.3775 15.2936 SMD 473900 -12.2512 -13.6475 4.68245 0 0 -280.935 PRESSURE: 473900 -12009.7 289.125 -187.024 289.125 -11455.9 -107.268 -190.879 -95.2125 -12928.9 GPRESSURE: 473900 442.707 -19.6733 -68.8382 247.042 522.614 -72.8405 -118.831 -148.088 -1002.08 PRESSAVG: 473900 646.846 79.0541 51.7943 79.0541 476.635 110.972 51.5445 127.637 -1198.96 GPRESSAVG: 473900 655.209 74.2024 60.7031 77.6493 477.542 122.342 39.5351 129.199 -1203.61 ENERGY: 473900 6341.3707 12267.7074 5061.1442 245.3712 -113633.1436 1394.7019 2.8033 0.0000 35250.3724 -53069.6726 308.8418 -88320.0450 -52875.5374 309.4462 -12131.4836 -12.2518 455454.0988 -25.1587 -23.6213 SMD 474000 -12.4511 -13.8609 4.41745 0 0 -262.592 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 474000 -11257.7 216.611 369.666 216.611 -11753.7 80.9802 366.23 93.9546 -13766.2 GPRESSURE: 474000 751.542 67.5956 359.155 -65.8558 496.786 164.175 311.074 176.06 -1402.47 PRESSAVG: 474000 702.514 -32.493 103.665 -32.493 578.857 97.5095 101.942 108.06 -1395.28 GPRESSAVG: 474000 697.476 -24.8325 89.5883 -35.5365 580.054 86.9884 107.956 104.321 -1385.71 TIMING: 474000 CPU: 11008.4, 0.0233402/step Wall: 11008.4, 0.0233402/step, 35.8273 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 474000 6369.4289 12286.0156 5048.8709 251.7771 -113615.9644 1226.3146 3.3568 0.0000 35359.9984 -53070.2021 309.8023 -88430.2005 -52890.5306 309.3375 -12259.2111 -51.3809 454979.1007 -37.9698 -36.0586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 474000 WRITING COORDINATES TO DCD FILE AT STEP 474000 WRITING COORDINATES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART VELOCITIES SMD 474100 -12.7542 -13.3268 4.49294 0 0 -267.907 PRESSURE: 474100 -11972 463.081 51.7421 463.081 -12317.1 89.9913 53.5153 109.449 -13918.9 GPRESSURE: 474100 430.843 18.5845 199.109 198.826 117.259 108.982 189.123 224.98 -1652.86 PRESSAVG: 474100 810.769 84.29 107.804 84.29 542.006 47.3917 107.977 61.8079 -1253.71 GPRESSAVG: 474100 804.99 80.8661 107.879 78.8545 551.58 55.4362 103.519 57.2355 -1258.01 ENERGY: 474100 6300.1727 12374.1895 5036.9964 254.1730 -113186.7798 881.1964 2.0863 0.0000 35292.7980 -53045.1676 309.2135 -88337.9655 -52854.1201 309.9393 -12736.0011 -368.2544 456184.4494 33.0211 32.8519 SMD 474200 -12.3988 -13.0607 4.73899 0 0 -285.072 PRESSURE: 474200 -10721.5 508.15 -38.7412 508.15 -11684.4 7.26354 -44.9279 21.7876 -12793.5 GPRESSURE: 474200 1183.38 151.611 50.5889 41.7954 626.878 -30.2343 190.881 93.2128 -729.322 PRESSAVG: 474200 747.267 91.944 110.871 91.944 383.721 14.2505 110.144 30.0505 -1252.02 GPRESSAVG: 474200 746.094 89.1472 111.412 101.315 380.037 13.6795 113.737 33.0452 -1246.28 ENERGY: 474200 6295.9335 12264.7193 5052.1763 267.7555 -113534.5001 1213.5953 2.0625 0.0000 35422.2555 -53016.0023 310.3478 -88438.2577 -52833.1981 309.0582 -11733.1111 360.3120 454901.7594 -40.3422 -40.0492 SMD 474300 -12.9009 -12.7124 5.1432 0 0 -313.226 PRESSURE: 474300 -11613 545.117 -111.851 545.117 -12003.3 43.3775 -113.583 58.72 -13599.4 GPRESSURE: 474300 379.189 225.145 82.8384 295.705 171.151 -153.721 -21.0084 -130.933 -1452.33 PRESSAVG: 474300 727.285 102.671 112.318 102.671 486.24 107.906 107.559 124.11 -1049.7 GPRESSAVG: 474300 733.937 100.71 118.524 96.242 480.895 99.2762 106.823 123.34 -1056.22 ENERGY: 474300 6388.3701 12274.8602 5044.5118 228.6836 -113367.4397 1039.9858 1.6770 0.0000 35296.0348 -53093.3164 309.2419 -88389.3512 -52903.0203 309.4927 -12405.2218 -300.6625 455590.6148 54.6075 52.8697 SMD 474400 -12.6894 -12.8546 5.02638 0 0 -305.179 PRESSURE: 474400 -11500.5 465.656 3.54161 465.656 -11933.5 120.898 2.03659 140.439 -13494.9 GPRESSURE: 474400 621.201 173.281 100.44 198.129 315.608 115.433 72.9375 214.803 -1114.08 PRESSAVG: 474400 705.591 21.9467 -71.5883 21.9467 517.578 61.6258 -74.0734 78.098 -1223.74 GPRESSAVG: 474400 704.454 33.8993 -70.1674 21.5345 521.748 64.2073 -83.7049 73.9354 -1222.69 ENERGY: 474400 6361.1728 12238.9923 5068.2655 248.1474 -113172.2845 1033.7974 1.0095 0.0000 35207.0154 -53013.8842 308.4620 -88220.8996 -52828.0932 309.0764 -12309.6314 -59.0916 455642.9226 -0.1888 1.1696 SMD 474500 -12.3118 -13.5503 4.54689 0 0 -271.933 PRESSURE: 474500 -11233.4 -218.717 -109.248 -218.717 -11877 149.318 -112.667 164.944 -13568.4 GPRESSURE: 474500 858.849 -46.1867 29.7399 -221.813 759.443 270.201 33.9973 131.484 -1101.69 PRESSAVG: 474500 703.48 42.9252 4.9825 42.9252 465.612 65.4757 4.61793 84.6772 -1171.6 GPRESSAVG: 474500 701.289 38.211 6.71226 46.4921 470.22 69.5187 5.84795 93.0183 -1167.06 ENERGY: 474500 6424.5744 12286.7427 5032.2104 240.0871 -113420.0789 1183.4016 0.8463 0.0000 35212.2283 -53039.9881 308.5076 -88252.2164 -52856.4024 308.9361 -12226.2601 172.2011 454896.5306 -0.8369 1.4812 SMD 474600 -12.4369 -13.4642 4.53043 0 0 -270.859 PRESSURE: 474600 -11429.7 -440.941 -290.194 -440.941 -12065.5 75.1372 -280.067 92.7662 -13436.2 GPRESSURE: 474600 709.005 -179.893 -109.393 -416.354 143.912 161.592 -52.9562 86.7078 -1135.43 PRESSAVG: 474600 693.01 -70.9789 -40.6212 -70.9789 408.374 54.121 -37.7845 71.7406 -1117.38 GPRESSAVG: 474600 692.247 -69.4569 -45.1704 -64.0111 406.707 48.2704 -20.1902 75.5501 -1121.99 ENERGY: 474600 6384.7643 12386.8024 5094.3911 247.3083 -113362.5390 1019.4984 1.4451 0.0000 35201.0969 -53027.2325 308.4101 -88228.3294 -52842.5502 309.1263 -12310.4664 -94.1706 456061.0711 -5.3322 -7.6773 SMD 474700 -12.4195 -13.36 4.39938 0 0 -261.823 PRESSURE: 474700 -11423.5 -43.8792 328.395 -43.8792 -12468.6 196.297 340.912 220.544 -13681.7 GPRESSURE: 474700 514.864 19.7103 147.557 -78.2935 72.3042 283.975 318.764 275.823 -1530.03 PRESSAVG: 474700 734.694 -15.7316 -23.4752 -15.7316 462.616 -1.39085 -13.5554 17.6106 -1195.24 GPRESSAVG: 474700 741.091 -15.136 -14.2696 -29.0012 456.583 -4.63017 -21.6788 9.63943 -1204.14 ENERGY: 474700 6412.9662 12238.2132 4994.8789 251.3966 -113590.6247 1221.0624 2.0297 0.0000 35371.9537 -53098.1241 309.9071 -88470.0778 -52913.5760 309.3243 -12524.5902 -314.2862 455919.4958 0.6890 -2.1567 SMD 474800 -12.5699 -13.6814 4.68613 0 0 -281.816 PRESSURE: 474800 -11303.2 50.3534 -270.807 50.3534 -11893.7 137.535 -264.362 153.757 -13298.7 GPRESSURE: 474800 876.46 -61.1397 -253.686 166.915 847.522 158.87 -120.579 194.888 -1162.17 PRESSAVG: 474800 816.948 66.7076 -37.6271 66.7076 405.548 21.034 -26.7723 39.9365 -1189.43 GPRESSAVG: 474800 814.242 57.3952 -47.1433 75.6146 409.021 29.8988 -23.6174 33.7052 -1187.69 ENERGY: 474800 6503.6739 12214.9549 5002.9097 247.6008 -113721.6708 1496.1672 1.7335 0.0000 35286.9572 -52967.6736 309.1624 -88254.6308 -52789.4352 310.2306 -12165.2002 187.2695 455167.1534 11.0205 11.8568 SMD 474900 -12.6972 -13.5026 4.566 0 0 -273.539 PRESSURE: 474900 -11788 -258.852 -78.2156 -258.852 -11450.5 383.23 -63.7719 400.399 -13433 GPRESSURE: 474900 504.609 -9.99132 24.908 -85.5342 427.745 185.875 69.6899 241.646 -1245.47 PRESSAVG: 474900 806.222 49.1043 -8.25883 49.1043 481.702 99.1551 4.8487 117.637 -1185.9 GPRESSAVG: 474900 798.358 60.8258 -1.00657 32.8827 478.901 93.2442 6.42023 118.376 -1178.86 ENERGY: 474900 6330.4692 12239.9425 4991.9230 234.2074 -113511.6883 1463.5834 2.3912 0.0000 35258.1824 -52990.9892 308.9103 -88249.1716 -52804.3829 310.1909 -12223.8481 -104.3725 456370.3418 34.0062 32.7978 SMD 475000 -12.0399 -13.5193 4.53798 0 0 -271.662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 475000 -10954 -16.9557 -0.913692 -16.9557 -10281.8 137.874 11.0815 148.814 -12734 GPRESSURE: 475000 1318.93 -60.5456 112.373 -23.4097 1567.07 29.0379 75.6321 240.834 -500.963 PRESSAVG: 475000 621.35 25.5488 66.213 25.5488 482.422 155.271 78.9544 170.231 -1174.08 GPRESSAVG: 475000 631.623 26.3846 59.4679 38.525 475.841 168.248 72.2469 167.8 -1178.52 TIMING: 475000 CPU: 11031.6, 0.0232102/step Wall: 11031.6, 0.0232102/step, 35.6213 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 475000 6379.0036 12386.4025 5008.6526 243.7574 -113963.1259 1697.0770 1.7701 0.0000 35326.0756 -52920.3873 309.5051 -88246.4629 -52737.4654 309.2768 -11323.2330 795.0123 455179.9010 -23.4363 -23.6861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 WRITING COORDINATES TO DCD FILE AT STEP 475000 WRITING COORDINATES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART VELOCITIES SMD 475100 -11.9488 -13.2073 4.63679 0 0 -278.596 PRESSURE: 475100 -12089.3 202.655 -72.8013 202.655 -11800.2 14.6499 -58.4117 15.727 -12747.2 GPRESSURE: 475100 313.53 41.8192 -74.9668 146.631 470.514 -88.4361 5.71973 2.16276 -764.897 PRESSAVG: 475100 682.508 11.5389 36.8704 11.5389 522.384 -47.9936 49.0775 -45.3734 -1219.77 GPRESSAVG: 475100 680.568 7.22206 35.1794 14.5556 524.777 -59.533 48.2858 -41.9243 -1211.14 ENERGY: 475100 6338.1220 12223.0821 5076.2734 272.2210 -113313.0391 1067.6492 2.3494 0.0000 35506.2579 -52827.0841 311.0837 -88333.3420 -52633.6331 309.4613 -12212.2071 6.3826 456087.1310 -4.9585 -1.9304 SMD 475200 -12.0568 -12.5831 4.82662 0 0 -291.855 PRESSURE: 475200 -12348.8 -169.42 193.615 -169.42 -11998.5 103.68 208.232 100.374 -13349.2 GPRESSURE: 475200 -15.2311 -15.3841 41.0493 -3.7441 137.99 213.448 7.5012 306.25 -1670.85 PRESSAVG: 475200 619.847 -58.9738 27.5696 -58.9738 525.619 6.36793 43.2128 5.7626 -1098.81 GPRESSAVG: 475200 622.722 -64.4572 25.0942 -61.9824 529.217 9.2564 28.8119 5.65326 -1107.67 ENERGY: 475200 6374.8248 12195.4392 5122.4200 249.3169 -113285.3504 1199.6558 2.9665 0.0000 35403.1377 -52737.5896 310.1803 -88140.7273 -52555.9022 309.3519 -12565.5064 -516.0302 456741.4067 15.5518 14.7567 SMD 475300 -12.3132 -12.3791 5.33121 0 0 -326.983 PRESSURE: 475300 -11159.8 -176.074 -457.554 -176.074 -11757.8 226.83 -441.628 224.313 -13304.8 GPRESSURE: 475300 638.192 8.86879 -251.522 -31.8671 454.934 178.696 -277.756 148.9 -1169.44 PRESSAVG: 475300 568.597 -35.3308 12.8927 -35.3308 589.555 3.91998 27.2771 3.88783 -1128.97 GPRESSAVG: 475300 572.389 -31.3661 13.3934 -45.7092 590.037 3.33503 37.6848 -1.38181 -1126.12 ENERGY: 475300 6340.6734 12269.8872 5109.7307 246.5271 -113504.2225 1263.6639 2.3532 0.0000 35503.9655 -52767.4215 311.0637 -88271.3870 -52584.9286 310.2907 -12074.1177 -25.4378 456090.2634 9.7264 12.1011 SMD 475400 -12.3357 -12.7628 5.53172 0 0 -340.984 PRESSURE: 475400 -11806.8 -140.287 315.507 -140.287 -11287.2 -81.6741 327.709 -78.3975 -13245.4 GPRESSURE: 475400 328.533 2.74888 130.601 -41.3137 757.96 14.5789 96.9603 96.8183 -1216.29 PRESSAVG: 475400 534.935 -10.1227 33.3234 -10.1227 662.068 122.584 45.3752 122.145 -1236.45 GPRESSAVG: 475400 526.788 -14.4023 20.9734 -4.67748 662.896 124.012 57.486 127.397 -1229.51 ENERGY: 475400 6353.0463 12280.4424 5087.8011 256.9688 -113310.1424 1123.3542 2.0238 0.0000 35458.1041 -52748.4017 310.6619 -88206.5058 -52560.5569 311.1252 -12113.1092 -43.2650 455880.0529 -13.1475 -13.2750 SMD 475500 -12.9108 -13.607 5.00342 0 0 -304.347 PRESSURE: 475500 -12145.5 33.5471 483.757 33.5471 -11314.5 23.953 496.553 26.7537 -13164.8 GPRESSURE: 475500 356.32 -87.5632 174.807 -81.061 480.53 100.013 289.737 239.867 -1229.03 PRESSAVG: 475500 562.793 -71.6918 70.6147 -71.6918 597.08 66.8321 85.3274 69.767 -1158.25 GPRESSAVG: 475500 572.917 -63.1758 84.4063 -68.6099 590.937 60.0998 81.8853 71.3959 -1164.16 ENERGY: 475500 6424.0498 12336.8491 5081.3962 233.7215 -113342.6249 1330.6600 1.7658 0.0000 35117.1724 -52817.0100 307.6748 -87934.1824 -52628.0332 310.1867 -12208.2379 -130.7282 455471.3221 0.5420 -0.1014 SMD 475600 -12.603 -14.2523 4.78165 0 0 -289.009 PRESSURE: 475600 -11516.1 -163.78 182.313 -163.78 -11767.5 135.744 190.197 143.876 -13516.6 GPRESSURE: 475600 826.004 -341.372 63.9316 -162.527 573.376 113.287 60.0741 50.4164 -1139.6 PRESSAVG: 475600 572.73 -62.67 133.306 -62.67 606.627 16.2804 142.388 24.6062 -1211.62 GPRESSAVG: 475600 573.821 -68.6687 133.304 -60.4465 606.682 22.765 141.16 23.3148 -1211.16 ENERGY: 475600 6335.9239 12359.4749 5046.3668 231.2141 -113343.0583 1230.7548 0.7288 0.0000 35297.1671 -52841.4279 309.2518 -88138.5950 -52651.9811 309.5205 -12266.7155 86.5940 455227.8702 -10.7558 -10.2199 SMD 475700 -12.8603 -14.0895 4.79129 0 0 -289.748 PRESSURE: 475700 -11377.6 107.079 -72.734 107.079 -11796.5 -16.2414 -68.3025 -6.92818 -13430.5 GPRESSURE: 475700 652.78 -44.0677 -205.356 -66.9322 785.587 169.225 -134.269 -113.227 -1004.16 PRESSAVG: 475700 545.279 -55.1383 -5.3103 -55.1383 530.569 42.1677 2.00002 46.5211 -1040.47 GPRESSAVG: 475700 541.154 -55.3992 -8.25026 -62.0655 541.295 32.8604 0.910385 57.5054 -1047.22 ENERGY: 475700 6442.5736 12305.0175 5060.6488 242.2428 -113139.3334 1147.7161 1.0407 0.0000 35185.0122 -52755.0816 308.2692 -87940.0938 -52578.4819 309.5174 -12201.5385 144.7356 456243.9163 11.7912 11.7448 SMD 475800 -13.3912 -13.8534 4.50995 0 0 -270.27 PRESSURE: 475800 -11605.5 -71.0944 35.8436 -71.0944 -11479 -86.5083 43.876 -80.5897 -13475.5 GPRESSURE: 475800 719.104 -73.305 115.158 -36.0151 661.741 -91.5397 69.7198 142.851 -1082.84 PRESSAVG: 475800 637.714 47.6079 59.9833 47.6079 621.34 33.2113 65.0704 43.5291 -1228.91 GPRESSAVG: 475800 629.893 39.1884 63.3852 57.8692 613.048 36.4176 71.5818 35.8478 -1222.87 ENERGY: 475800 6413.6526 12334.1611 5020.4340 234.5387 -113498.0562 1305.7506 0.7470 0.0000 35427.8668 -52760.9054 310.3969 -88188.7722 -52581.3404 310.4690 -12186.6538 99.3341 455048.9088 10.0482 6.6898 SMD 475900 -13.2365 -13.9454 4.42371 0 0 -264.347 PRESSURE: 475900 -11580.6 92.2899 -28.7084 92.2899 -11237.1 -285.67 -12.3829 -286.93 -13033.9 GPRESSURE: 475900 775.621 -50.1517 -32.7613 35.8358 827.352 -280.836 303.366 -251.392 -799.053 PRESSAVG: 475900 645.02 17.9362 155.423 17.9362 570.65 -34.5777 172.847 -33.7449 -1201.47 GPRESSAVG: 475900 656.627 17.0779 160.403 20.3945 559.278 -35.0914 172.478 -31.8664 -1201.99 ENERGY: 475900 6430.3975 12249.9654 5076.1850 230.3624 -113431.7984 1199.9799 0.9041 0.0000 35515.4701 -52728.5340 311.1645 -88244.0041 -52538.9836 310.7079 -11950.5513 267.9732 454777.6904 4.7330 4.6398 SMD 476000 -12.7678 -14.2781 4.19638 0 0 -248.622 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 476000 -11755.6 206.266 24.2493 206.266 -11270.6 -8.02741 36.0459 -9.66618 -13288 GPRESSURE: 476000 456.979 334.225 264.124 127.4 911.969 93.1356 177.353 22.2551 -1296.7 PRESSAVG: 476000 587.031 -45.1911 225.718 -45.1911 550.938 86.6606 243.04 82.2527 -1185.56 GPRESSAVG: 476000 591.665 -40.8872 226.437 -49.5195 562.377 86.6459 241.572 73.5678 -1192.75 TIMING: 476000 CPU: 11054.9, 0.0233055/step Wall: 11054.9, 0.0233055/step, 35.761 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 476000 6369.3961 12237.2050 5059.1273 267.6012 -113385.1571 1281.4066 0.5269 0.0000 35471.1565 -52698.7375 310.7762 -88169.8940 -52511.1833 311.0520 -12104.7429 24.0839 455550.7545 -15.8629 -12.9016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 476000 WRITING COORDINATES TO DCD FILE AT STEP 476000 WRITING COORDINATES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART VELOCITIES SMD 476100 -12.8981 -13.3657 4.30471 0 0 -256.218 PRESSURE: 476100 -12149.5 325.803 104.345 325.803 -11546.1 -66.6422 113.329 -59.8551 -13707.9 GPRESSURE: 476100 196.926 219.757 91.0483 291.854 587.099 130.598 117.674 134.884 -1513.93 PRESSAVG: 476100 619.137 -0.322767 126.461 -0.322767 656.025 -9.033 135.867 -8.89861 -1227.24 GPRESSAVG: 476100 608.604 4.06669 120.668 10.4477 656.492 -0.119945 138.372 -6.77667 -1214.84 ENERGY: 476100 6378.4155 12320.1829 5094.8722 245.9225 -113288.4349 1171.5479 1.0188 0.0000 35405.0518 -52671.4234 310.1970 -88076.4751 -52482.3522 311.3304 -12467.8166 -243.3007 455519.6940 15.9723 16.7509 SMD 476200 -12.8453 -13.1123 4.81542 0 0 -291.772 PRESSURE: 476200 -11648.5 -207.276 -189.338 -207.276 -11985 -34.3834 -183.147 -30.6996 -13402 GPRESSURE: 476200 590.505 -288.333 3.19268 -132.651 224.949 81.459 -259.126 184.742 -1385.51 PRESSAVG: 476200 709.972 -83.7044 68.3807 -83.7044 531.686 14.4567 76.0429 18.6747 -1241.06 GPRESSAVG: 476200 715.506 -82.7054 70.2125 -83.2399 530.672 2.5526 69.7335 21.0314 -1246.83 ENERGY: 476200 6431.7030 12217.1639 5067.1607 255.4899 -113185.9964 1211.0552 1.0201 0.0000 35337.8253 -52664.5783 309.6080 -88002.4037 -52475.5688 310.3900 -12345.1820 -190.0170 456213.4888 0.1994 -0.2180 LDB: ============= START OF LOAD BALANCING ============== 11104 LDB: ============== END OF LOAD BALANCING =============== 11104 SMD 476300 -12.4213 -13.1456 5.23901 0 0 -321.272 PRESSURE: 476300 -11222.7 162.326 -146.482 162.326 -11912.1 -295.048 -141.065 -286.874 -13080.4 GPRESSURE: 476300 839.478 105.131 150.951 64.4908 426.13 -94.2885 13.918 91.0024 -1075.19 PRESSAVG: 476300 691.446 36.0219 -9.45439 36.0219 436.78 -48.8793 -2.23833 -41.574 -1150.45 GPRESSAVG: 476300 680.788 32.2255 -0.179159 30.2756 440.767 -38.626 3.13605 -47.2125 -1147.45 ENERGY: 476300 6322.9140 12191.8557 5100.6434 247.4021 -112955.4027 1176.8955 1.3876 0.0000 35243.0179 -52671.2865 308.7774 -87914.3044 -52482.2586 309.7421 -12071.7485 63.4738 457048.5843 -7.4086 -8.6319 LDB: ============= START OF LOAD BALANCING ============== 11106.4 LDB: TIME 11106.4 LOAD: AVG 1.5438 MAX 1.596 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26137 LDB: TIME 11106.4 LOAD: AVG 1.5438 MAX 1.596 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26137 LDB: ============== END OF LOAD BALANCING =============== 11106.4 SMD 476400 -12.0187 -13.3522 4.91 0 0 -298.482 PRESSURE: 476400 -11256.5 108.267 -262.202 108.267 -12048.7 -97.4899 -260.379 -85.6073 -13324.7 GPRESSURE: 476400 781.629 47.4341 -25.9081 186.17 308.259 -82.4271 -1.48958 -54.6715 -1248.38 PRESSAVG: 476400 536.902 25.3541 39.9282 25.3541 581.499 68.3111 43.9655 79.2633 -1130.27 GPRESSAVG: 476400 535.198 22.2501 31.2432 20.6278 576.221 73.873 44.0337 84.1377 -1132.92 ENERGY: 476400 6425.6707 12158.4860 5151.3436 228.9058 -113241.6872 1298.8110 1.1472 0.0000 35334.7176 -52642.6053 309.5808 -87977.3230 -52460.2347 309.6706 -12209.9380 -52.8291 457234.3488 -3.9564 -7.1654 SMD 476500 -12.2274 -13.4266 4.89163 0 0 -297.275 PRESSURE: 476500 -10885.4 35.3634 -282.29 35.3634 -11630.5 -27.8301 -288.395 -12.8881 -13002.3 GPRESSURE: 476500 1040.36 -63.7914 -24.137 -62.7461 560.795 -22.2396 -142.961 -57.3017 -1163.08 PRESSAVG: 476500 655.237 77.6843 29.7872 77.6843 536.122 25.8367 30.8886 39.481 -1233.72 GPRESSAVG: 476500 654.466 81.7048 24.7492 74.6225 535.288 10.6787 19.82 50.8539 -1233.48 ENERGY: 476500 6347.0712 12178.0976 5151.4406 235.0162 -113269.0865 1279.3970 1.3265 0.0000 35348.1977 -52728.5396 309.6989 -88076.7373 -52545.0005 309.5524 -11839.4116 146.0258 457278.5761 -14.1202 -14.5754 SMD 476600 -12.0242 -12.8448 4.60591 0 0 -277.493 PRESSURE: 476600 -11326.9 128.099 -257.325 128.099 -11378.3 307.152 -275.626 323.703 -13455.9 GPRESSURE: 476600 319.907 44.5299 39.9423 -89.3353 426.842 64.0316 3.7285 384.629 -1419.72 PRESSAVG: 476600 641.343 -19.3178 134.01 -19.3178 409.843 83.9616 119.429 99.1801 -1068.18 GPRESSAVG: 476600 649.35 -9.88905 129.248 -24.6094 408.205 96.7126 124.695 93.5377 -1070.13 ENERGY: 476600 6397.4317 12213.4416 5139.4421 250.2596 -112974.9118 921.2475 1.9815 0.0000 35297.0981 -52754.0096 309.2512 -88051.1077 -52569.0087 309.7019 -12053.6778 -224.3241 457851.7349 -5.6658 -4.1912 SMD 476700 -12.3831 -13.0244 4.3979 0 0 -263.11 PRESSURE: 476700 -11186.5 -141.698 -211.638 -141.698 -11388.1 149.442 -230.427 155.952 -13269.3 GPRESSURE: 476700 721.124 49.6623 -192.838 -103.905 766.306 261.495 -142.068 95.6368 -979.569 PRESSAVG: 476700 571.752 -24.1964 133.162 -24.1964 465.697 47.1716 113.697 55.5854 -1000.38 GPRESSAVG: 476700 570.841 -27.7209 139.369 -6.1261 464.222 37.8583 110.632 56.1133 -988.434 ENERGY: 476700 6421.5975 12236.8952 5124.8261 256.9890 -113194.5435 1146.3986 2.1580 0.0000 35356.0238 -52649.6553 309.7675 -88005.6791 -52464.2428 309.8070 -11947.9628 169.2867 456113.9154 12.3576 15.5430 SMD 476800 -12.7784 -13.6042 4.56069 0 0 -274.49 PRESSURE: 476800 -12247.3 80.3284 16.0981 80.3284 -11827.9 -32.5441 14.2048 -19.6646 -12874 GPRESSURE: 476800 184.78 155.915 21.2791 114.729 322.206 -64.7201 -15.7183 -45.6382 -984.969 PRESSAVG: 476800 704.877 -15.3202 -30.354 -15.3202 507.817 53.4449 -39.9709 63.008 -1139.67 GPRESSAVG: 476800 717.048 -20.2364 -30.9915 -29.3159 511.544 76.7663 -47.6962 44.674 -1145.17 ENERGY: 476800 6417.4599 12256.4021 5059.0891 259.7843 -112959.8516 1025.3356 1.5703 0.0000 35227.3943 -52712.8160 308.6405 -87940.2103 -52531.6334 310.7960 -12316.3920 -159.3277 456616.7783 24.3428 27.8085 SMD 476900 -12.488 -13.8393 4.73067 0 0 -286.369 PRESSURE: 476900 -11579.6 -352.003 -146.143 -352.003 -12345.5 22.7541 -138.231 27.1569 -13236.2 GPRESSURE: 476900 600.333 -100.309 -153.076 -97.3241 -28.9257 -99.1121 -278.152 -102.54 -1253.61 PRESSAVG: 476900 573.127 61.7456 -143.451 61.7456 566.781 48.7407 -139.997 56.9614 -1184.56 GPRESSAVG: 476900 568.174 53.8869 -140.475 68.8878 562.6 27.171 -127.644 75.4456 -1183.93 ENERGY: 476900 6367.3029 12033.5165 5074.8070 265.2004 -113189.1366 1225.8219 1.5018 0.0000 35405.0578 -52815.9284 310.1971 -88220.9861 -52626.4569 309.6044 -12387.0966 -227.4006 457078.9814 -14.8846 -17.7186 SMD 477000 -12.1332 -13.1921 4.10325 0 0 -242.847 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 477000 -11842.6 -271.552 -513.987 -271.552 -12112.8 84.3025 -518.314 86.4975 -13335.5 GPRESSURE: 477000 663.5 -54.7941 -468.407 -28.4643 219.554 151.62 -445.147 62.958 -1201.63 PRESSAVG: 477000 605.916 -79.2941 -100.186 -79.2941 603.257 91.3077 -98.223 97.3217 -1142.64 GPRESSAVG: 477000 603.339 -69.8004 -96.6115 -87.0537 605.005 80.8486 -97.2877 87.6551 -1142.56 TIMING: 477000 CPU: 11078.3, 0.0233481/step Wall: 11078.3, 0.0233481/step, 35.8199 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 477000 6467.2826 12198.6802 5104.0647 243.9972 -113090.0177 1141.3231 1.3490 0.0000 35144.4527 -52788.8683 307.9138 -87933.3210 -52604.0461 309.4273 -12430.2884 -106.1928 456699.9654 22.1777 21.9281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 477000 WRITING COORDINATES TO DCD FILE AT STEP 477000 WRITING COORDINATES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART VELOCITIES SMD 477100 -12.3228 -13.3054 4.18386 0 0 -248.516 PRESSURE: 477100 -12159.5 -387.425 -351.593 -387.425 -12040.1 -15.1143 -356.067 -17.6415 -12975.2 GPRESSURE: 477100 528.719 -212.072 -96.2145 -80.7341 470.09 -249.673 -167.845 -60.8772 -1088.59 PRESSAVG: 477100 625.067 -96.7386 -124.131 -96.7386 598.667 121.34 -126.915 119.507 -1245.34 GPRESSAVG: 477100 618.493 -102.647 -129.973 -90.3763 602.286 137.118 -132.592 113.349 -1253.11 ENERGY: 477100 6330.4191 12154.0648 5079.8538 249.3209 -113214.5479 1116.2695 1.1011 0.0000 35468.1798 -52815.3390 310.7501 -88283.5188 -52627.1418 309.4192 -12391.6003 -29.9277 456379.2593 -7.2017 -10.7786 SMD 477200 -12.3749 -13.6858 4.42576 0 0 -265.393 PRESSURE: 477200 -11547.5 2.52523 -353.303 2.52523 -11873.2 -215.542 -349.993 -201.58 -13134.6 GPRESSURE: 477200 685.228 -91.211 -125.487 45.4657 447.771 -168.533 -81.2048 -77.7735 -1292.16 PRESSAVG: 477200 578.927 -82.3893 -158.413 -82.3893 527.42 55.894 -161.313 62.1217 -1029.9 GPRESSAVG: 477200 575.588 -75.1903 -153.018 -82.5234 526.978 45.8346 -154.217 82.2447 -1034.4 ENERGY: 477200 6347.1769 12344.8678 5122.0132 257.2266 -113040.2084 1142.3903 1.9605 0.0000 35000.4768 -52824.0962 306.6524 -87824.5731 -52642.0452 310.0638 -12185.0931 -53.0535 456433.8644 25.4807 22.7219 SMD 477300 -12.4743 -13.5206 4.34944 0 0 -260.16 PRESSURE: 477300 -11376.3 8.52724 -424.669 8.52724 -11525.1 107.896 -417.403 131.647 -13466.8 GPRESSURE: 477300 679.353 -59.8077 -65.1916 90.9031 524.157 31.0635 -132.016 19.8279 -1221.83 PRESSAVG: 477300 621.256 -110.73 36.5041 -110.73 651.373 31.9661 39.812 47.7846 -1204.31 GPRESSAVG: 477300 624.885 -113.664 38.4366 -111.217 646.127 46.2697 41.2447 38.489 -1192.91 ENERGY: 477300 6294.2215 12277.6495 5109.8751 256.5929 -113496.6090 1296.0870 2.0499 0.0000 35453.7858 -52806.3474 310.6240 -88260.1332 -52615.4222 309.9314 -12122.7202 -6.1064 455635.3284 22.7721 26.0350 SMD 477400 -12.7159 -13.0231 4.48789 0 0 -269.849 PRESSURE: 477400 -11704.2 -210.145 -427.81 -210.145 -11710.4 135.421 -420.36 158.782 -13043.8 GPRESSURE: 477400 481.976 -246.49 -37.4174 -255.002 808.11 54.8441 -214.006 4.10486 -1287.22 PRESSAVG: 477400 646.285 -144.095 30.8168 -144.095 486.571 -10.241 38.5413 10.7407 -1159.35 GPRESSAVG: 477400 654.055 -142.662 29.5983 -139.68 492.606 -16.7963 37.01 14.6195 -1160.06 ENERGY: 477400 6408.1430 12189.2202 5036.9431 252.4783 -113214.1234 1223.0053 1.6986 0.0000 35196.3852 -52906.2496 308.3688 -88102.6349 -52717.2337 309.3306 -12152.7846 0.9538 456085.0761 -8.8324 -4.4655 SMD 477500 -12.1832 -12.7272 4.49226 0 0 -270.222 PRESSURE: 477500 -11496.2 -213.951 -28.3382 -213.951 -11371.2 138.043 -21.8213 161.278 -12885.6 GPRESSURE: 477500 909.26 -298.261 100.319 -254.278 856.294 28.7465 104.265 104.539 -926.728 PRESSAVG: 477500 696.252 -80.9699 -91.8693 -80.9699 638.956 24.2998 -82.3476 47.7407 -1242.77 GPRESSAVG: 477500 696.413 -84.7746 -99.8406 -83.1521 629.072 18.0134 -93.5324 44.3719 -1247.37 ENERGY: 477500 6469.7159 12251.1274 5078.7916 272.8652 -113539.3901 1326.0510 2.0966 0.0000 35091.3624 -53047.3800 307.4487 -88138.7424 -52858.3757 309.3945 -11917.6439 279.6088 456037.4350 30.8130 26.0390 SMD 477600 -12.1342 -12.5549 4.62407 0 0 -279.449 PRESSURE: 477600 -12239.6 -146.759 -181.602 -146.759 -11718 -95.2845 -173.185 -78.6581 -13059 GPRESSURE: 477600 203.381 -182.371 -123.035 -194.76 334.596 -119.571 63.1264 -146.533 -1100.13 PRESSAVG: 477600 496.85 -71.065 -100.232 -71.065 641.812 -6.38436 -92.9476 16.6254 -1097.76 GPRESSAVG: 477600 494.59 -70.4403 -93.9394 -67.6528 639.792 -4.04805 -85.6478 16.7032 -1093.66 ENERGY: 477600 6383.9925 12295.1003 5043.5586 244.4809 -113297.9693 1020.8079 0.7843 0.0000 35291.9596 -53017.2851 309.2062 -88309.2447 -52831.0593 308.6762 -12338.8515 -187.3837 456957.8708 13.6345 13.5751 SMD 477700 -11.9045 -13.0625 4.64656 0 0 -281.081 PRESSURE: 477700 -11801.9 -387.409 47.3827 -387.409 -11317.1 -69.5778 47.7908 -59.679 -13197.8 GPRESSURE: 477700 817.169 -302.551 7.5328 -104.275 502.203 -64.8048 -80.0509 3.17296 -994.553 PRESSAVG: 477700 579.728 -22.835 -21.2427 -22.835 581.294 -59.6667 -16.0502 -45.6614 -1213.55 GPRESSAVG: 477700 580.279 -23.2715 -23.3329 -24.2418 585.695 -56.8539 -12.3918 -41.796 -1216.86 ENERGY: 477700 6352.6503 12222.8798 5051.6699 247.9096 -113460.6348 1315.5596 0.5979 0.0000 35211.8616 -53057.5061 308.5044 -88269.3677 -52868.6017 309.1750 -12105.6177 108.2728 455556.8089 -17.5110 -16.9619 SMD 477800 -11.8346 -12.9886 4.43275 0 0 -266.296 PRESSURE: 477800 -12326.9 -31.6065 69.5499 -31.6065 -11393.6 166.838 77.1861 183.382 -13362.8 GPRESSURE: 477800 314.737 98.0449 63.0142 6.57037 441.508 25.528 78.11 35.2551 -884.297 PRESSAVG: 477800 558.648 -81.9757 -95.2616 -81.9757 655.047 -39.3503 -89.7389 -24.1333 -1217.14 GPRESSAVG: 477800 556.835 -71.8577 -90.926 -89.6793 651.787 -29.1034 -95.8016 -30.489 -1211.5 ENERGY: 477800 6418.8585 12171.2373 5112.6773 246.6920 -113318.7595 1005.9437 0.8756 0.0000 35300.7075 -53061.7675 309.2828 -88362.4750 -52880.5556 309.0613 -12361.0957 -42.6838 455243.3920 -1.1496 -0.9588 SMD 477900 -12.0517 -12.9768 4.5299 0 0 -273.115 PRESSURE: 477900 -12274.1 -670.072 90.6215 -670.072 -11418.2 -9.41226 102.535 6.85759 -13461.8 GPRESSURE: 477900 314.102 -264.653 112.798 -187.558 600.169 -114.144 256.342 -33.825 -1196.98 PRESSAVG: 477900 592.961 -73.0329 72.5847 -73.0329 510.664 9.67146 82.0332 26.8673 -1109.11 GPRESSAVG: 477900 586.865 -82.7875 67.5118 -70.2789 515.106 5.5826 88.4767 37.1915 -1111.33 ENERGY: 477900 6378.4375 12240.2466 5069.2445 246.8890 -113122.7931 940.5894 1.1316 0.0000 35168.8201 -53077.4344 308.1273 -88246.2545 -52886.6435 308.5177 -12384.7152 -94.2358 455161.9511 -1.8275 -3.1186 SMD 478000 -12.1974 -12.7941 4.37776 0 0 -262.614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 478000 -10931 -7.39721 -378.476 -7.39721 -11494.4 -12.1148 -365.414 -5.25675 -12819.2 GPRESSURE: 478000 972.434 2.20951 -201.976 153.311 456.39 36.6047 -68.5114 12.4415 -787.256 PRESSAVG: 478000 587.979 -161.578 24.1927 -161.578 573.076 -31.8698 35.4198 -20.2196 -1160.78 GPRESSAVG: 478000 590.46 -160.915 20.5122 -157.27 571.78 -38.1097 38.936 -21.4436 -1170.43 TIMING: 478000 CPU: 11101.6, 0.0233201/step Wall: 11101.6, 0.0233201/step, 35.7704 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 478000 6428.0982 12415.7629 5062.4655 239.1092 -113370.2926 1282.2015 1.3893 0.0000 34832.3681 -53108.8979 305.1795 -87941.2660 -52927.3502 307.5343 -11748.1965 213.8560 454837.8747 0.0930 -2.7303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 478000 WRITING COORDINATES TO DCD FILE AT STEP 478000 WRITING COORDINATES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART VELOCITIES SMD 478100 -12.8545 -13.1797 4.46722 0 0 -268.899 PRESSURE: 478100 -11968.9 -2.47737 -129.745 -2.47737 -11377.2 24.8135 -123.759 29.872 -13808 GPRESSURE: 478100 174.053 -157.005 -17.5433 79.6476 626.993 75.9943 -43.5934 89.3614 -1530.45 PRESSAVG: 478100 583.251 -143.057 -46.9557 -143.057 520.718 15.9188 -36.1841 22.8779 -1071.97 GPRESSAVG: 478100 589.932 -134.137 -46.147 -156.112 525.03 12.1343 -34.6104 14.177 -1064.46 ENERGY: 478100 6445.9054 12182.9559 5050.6053 229.5760 -113351.1384 1134.0168 0.9470 0.0000 35160.6141 -53146.5179 308.0554 -88307.1321 -52965.2010 307.9825 -12384.7052 -243.1337 455128.7163 10.6657 16.8353 SMD 478200 -12.9504 -13.1101 4.28886 0 0 -256.577 PRESSURE: 478200 -11820 8.90527 237.377 8.90527 -12036.4 22.7352 238.286 32.5222 -13325 GPRESSURE: 478200 374.703 -74.9573 284.058 37.5822 514.017 111.034 40.8036 145.474 -986.15 PRESSAVG: 478200 601.839 -27.7719 74.1943 -27.7719 499.005 -3.23419 78.6843 3.01186 -1057.34 GPRESSAVG: 478200 605.248 -39.7906 80.5938 -19.219 500.209 4.46733 62.093 4.50355 -1058.7 ENERGY: 478200 6424.4039 12261.8053 5091.9890 230.7234 -113536.8724 1122.8111 1.2545 0.0000 35268.0394 -53135.8459 308.9966 -88403.8853 -52952.6253 308.6510 -12393.8159 -32.4764 454419.3518 14.5012 15.5846 SMD 478300 -12.6339 -13.036 4.6935 0 0 -284.759 PRESSURE: 478300 -11736.7 82.4609 -44.7214 82.4609 -11089.4 -56.0838 -33.4473 -44.1124 -12549.8 GPRESSURE: 478300 984.891 80.3829 55.5605 191.631 1119.15 27.875 -0.339379 -164.242 -306.714 PRESSAVG: 478300 540.591 -21.4522 91.2454 -21.4522 593.951 -28.877 95.6765 -18.81 -1135.97 GPRESSAVG: 478300 537.37 -14.0412 86.7715 -15.498 589.825 -35.9316 100.841 -18.2965 -1136.28 ENERGY: 478300 6321.1235 12182.4214 5027.5917 243.1006 -113692.4793 1565.4579 1.1743 0.0000 35199.4665 -53152.1435 308.3958 -88351.6100 -52969.8704 308.9215 -11791.9631 599.1078 453831.6483 -0.4753 -3.0277 SMD 478400 -12.5841 -12.6006 4.82675 0 0 -294.087 PRESSURE: 478400 -11712.2 -25.3373 -318.066 -25.3373 -12099.4 78.95 -309.969 76.6662 -13189.3 GPRESSURE: 478400 598.549 -158.165 -223.436 93.4727 518.994 94.8063 -186.347 56.7123 -1192.01 PRESSAVG: 478400 616.946 -62.8784 -0.444604 -62.8784 433.679 13.0719 10.9126 17.9613 -1057.72 GPRESSAVG: 478400 617.342 -60.9727 -5.00351 -59.8363 427.023 11.095 14.6537 15.1384 -1055.24 ENERGY: 478400 6418.9050 12172.7462 4997.6088 249.9160 -113193.5014 1126.0605 1.3325 0.0000 35056.1019 -53170.8305 307.1398 -88226.9324 -52984.5957 307.6062 -12333.6407 -24.8236 455403.7517 -2.3647 -3.6262 SMD 478500 -12.6167 -12.1441 4.7535 0 0 -289.067 PRESSURE: 478500 -11884.1 28.8209 569.009 28.8209 -11704.5 215.98 575.868 207.721 -13117.8 GPRESSURE: 478500 317.642 213.488 344.714 105.16 599.796 265.395 215.754 74.0677 -1014.13 PRESSAVG: 478500 582.807 -84.3511 31.569 -84.3511 580.783 55.3253 39.3332 48.9841 -1186.17 GPRESSAVG: 478500 574.742 -82.581 29.1348 -95.9517 581.462 65.2253 48.7511 49.69 -1183.26 ENERGY: 478500 6442.6944 12175.1104 5089.4129 250.7832 -113421.3849 1266.3875 0.9067 0.0000 35125.5549 -53070.5349 307.7483 -88196.0899 -52890.6923 307.5455 -12235.4802 -32.2291 454956.0442 -7.5252 -9.0200 SMD 478600 -12.6445 -11.8504 4.97453 0 0 -304.494 PRESSURE: 478600 -11756.1 -208.469 222.244 -208.469 -12099.9 -277.01 227.608 -286.279 -13260.5 GPRESSURE: 478600 443.644 -56.8886 105.376 50.6373 358.095 -197.809 248.481 -192.365 -1135.68 PRESSAVG: 478600 611.645 -68.1194 11.741 -68.1194 686.696 -28.0317 19.3599 -38.8084 -1270.93 GPRESSAVG: 478600 605.198 -61.6395 12.2255 -72.6512 690.762 -33.9562 17.5498 -36.1283 -1274.61 ENERGY: 478600 6322.1739 12238.8302 5038.8098 238.9975 -113302.3425 1101.0271 1.3220 0.0000 35291.4789 -53069.7032 309.2020 -88361.1820 -52883.0802 308.7386 -12372.1725 -111.3152 455468.0999 9.1383 7.1167 SMD 478700 -13.0581 -12.1025 4.80461 0 0 -292.757 PRESSURE: 478700 -12277.7 -289.516 -20.8608 -289.516 -12390.8 -183.285 -15.2279 -193.924 -13157.8 GPRESSURE: 478700 -150.806 -294.816 -176.012 -241.661 -70.5906 11.3914 195.386 -175.164 -1276.21 PRESSAVG: 478700 567.34 -36.7802 9.11384 -36.7802 510.137 56.0362 13.4422 45.4504 -1044.4 GPRESSAVG: 478700 570.2 -46.1692 22.565 -32.5764 514.731 55.7408 1.2686 48.1706 -1049.32 ENERGY: 478700 6499.5324 12205.2798 5050.6474 247.8436 -113228.3710 988.4943 1.8115 0.0000 35237.2035 -52997.5586 308.7265 -88234.7620 -52817.5372 309.1418 -12608.7740 -499.2018 455916.6437 11.0266 11.8715 SMD 478800 -12.7838 -12.7989 4.46686 0 0 -269.361 PRESSURE: 478800 -11147.4 84.7768 -31.0942 84.7768 -11443.9 -1.76898 -24.5254 0.762484 -13374.8 GPRESSURE: 478800 611.027 -56.1273 88.7631 29.5471 568.624 213.161 203.88 79.9326 -1298.08 PRESSAVG: 478800 684.463 -45.1056 65.5599 -45.1056 497.408 30.9642 66.7188 29.2696 -1157.82 GPRESSAVG: 478800 697.939 -47.7202 59.276 -45.1412 495.415 35.6664 81.0295 22.5204 -1160 ENERGY: 478800 6343.5715 12351.6887 5048.9047 266.8157 -113200.8989 1082.9206 2.5847 0.0000 35104.0120 -53000.4009 307.5595 -88104.4129 -52816.7602 308.9058 -11988.6684 -39.4753 455714.4181 8.0169 11.1166 SMD 478900 -12.4856 -13.0915 4.90078 0 0 -299.578 PRESSURE: 478900 -10984.6 84.6339 -47.1402 84.6339 -10902.1 10.4264 -58.4062 19.0452 -13031.4 GPRESSURE: 478900 1107.4 -104.193 99.9203 133.562 1120.75 101.396 227.919 62.427 -878.899 PRESSAVG: 478900 714.233 -67.5043 -23.5976 -67.5043 515.677 55.2126 -26.6964 61.169 -1205.01 GPRESSAVG: 478900 705.662 -74.6005 -22.7065 -64.9079 521.69 43.5013 -33.342 67.1097 -1192.2 ENERGY: 478900 6388.4599 12210.2323 5048.3449 255.5704 -113337.4053 1299.4552 2.5938 0.0000 35178.3996 -52954.3492 308.2113 -88132.7488 -52769.3227 309.1187 -11639.3501 449.7490 455128.6952 8.3016 11.7179 SMD 479000 -12.3946 -12.7308 4.77669 0 0 -291.026 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 479000 -11895.8 110.18 246.912 110.18 -11800.9 -285.798 245.929 -284.888 -14013.7 GPRESSURE: 479000 685.288 2.26635 349.889 115.825 376.201 -86.9877 134.694 -119.964 -1687.96 PRESSAVG: 479000 725.207 -25.5444 59.2686 -25.5444 615.681 31.683 57.3171 34.3547 -1321.8 GPRESSAVG: 479000 732.218 -23.0787 55.1437 -37.7652 621.427 44.3181 59.8229 31.5194 -1327.11 TIMING: 479000 CPU: 11124.9, 0.023328/step Wall: 11124.9, 0.023328/step, 35.7761 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 479000 6341.0378 12315.5247 5035.4700 245.8319 -113614.4187 1184.0744 1.3457 0.0000 35547.2232 -52943.9110 311.4427 -88491.1342 -52760.5171 309.6082 -12570.1402 -208.8248 454677.4295 6.3627 8.8455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 479000 WRITING COORDINATES TO DCD FILE AT STEP 479000 WRITING COORDINATES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART VELOCITIES SMD 479100 -12.8593 -12.4712 4.34402 0 0 -261.034 PRESSURE: 479100 -11666.5 -153.427 66.3814 -153.427 -12064.3 163.792 67.9632 164.946 -13927.8 GPRESSURE: 479100 742.094 -277.864 89.6755 -26.013 316.28 104.752 65.9143 -28.3486 -1671.46 PRESSAVG: 479100 746.226 -83.6908 21.5738 -83.6908 601.453 82.8764 21.0593 84.9406 -1271.62 GPRESSAVG: 479100 744.813 -79.6153 17.3033 -78.038 592.324 76.0132 17.2173 78.2319 -1275.62 ENERGY: 479100 6446.8190 12375.5982 4993.4792 246.9336 -113556.0430 1173.4399 1.9923 0.0000 35402.8547 -52914.9261 310.1778 -88317.7808 -52735.1818 310.2165 -12552.8601 -204.3629 454363.0565 25.3515 20.5050 SMD 479200 -12.2719 -12.2146 5.17263 0 0 -318.675 PRESSURE: 479200 -12028.9 -473.601 31.6356 -473.601 -11761.8 5.06754 30.8904 1.19746 -13505.7 GPRESSURE: 479200 319.769 -204.887 78.4295 -324.133 609.923 -117.025 82.1892 33.2701 -1548.63 PRESSAVG: 479200 624.06 -75.6742 32.189 -75.6742 635.289 48.3726 29.9925 47.2547 -1247.77 GPRESSAVG: 479200 614.255 -67.9912 38.1446 -76.4291 636.212 49.5953 24.4103 58.517 -1249.21 ENERGY: 479200 6379.5214 12418.3174 5015.0737 238.7043 -113070.6643 926.3515 2.1344 0.0000 35231.5242 -52859.0374 308.6767 -88090.5616 -52671.8909 310.2520 -12432.1242 -206.3126 456167.7044 3.8606 0.4200 SMD 479300 -12.1496 -12.1422 5.68543 0 0 -354.373 PRESSURE: 479300 -11742.6 145.273 49.7243 145.273 -11944.6 106.055 51.11 101.431 -13490.2 GPRESSURE: 479300 511.541 24.8969 93.6849 125.717 588.426 102.34 -44.2053 31.6732 -1326.58 PRESSAVG: 479300 610.282 -85.8323 -17.8432 -85.8323 634.678 4.00339 -18.6836 -0.835635 -1162.73 GPRESSAVG: 479300 610.186 -100.552 -26.376 -80.0442 628.694 -7.1091 -4.16511 -6.2424 -1161.44 ENERGY: 479300 6362.5361 12223.9992 5073.6951 249.2760 -113093.4797 1047.8439 2.7382 0.0000 35293.3983 -52839.9928 309.2188 -88133.3911 -52653.1797 309.5305 -12392.4538 -75.5372 456387.8240 27.4099 25.8123 SMD 479400 -12.378 -12.0703 5.18835 0 0 -319.906 PRESSURE: 479400 -11208.7 18.5453 -482.779 18.5453 -11820.1 202.448 -487.278 200.13 -12636.1 GPRESSURE: 479400 844.177 103.596 -319.173 59.0476 488.102 129.975 -228.978 39.9879 -1035.2 PRESSAVG: 479400 561.783 -58.5819 -63.006 -58.5819 585.185 -70.2234 -66.2798 -75.3024 -1156.87 GPRESSAVG: 479400 562.248 -66.6558 -49.0227 -59.629 588.375 -61.9708 -77.3643 -66.5659 -1156.26 ENERGY: 479400 6452.6900 12229.7419 5065.3889 226.2080 -113238.7489 1144.3246 1.3885 0.0000 35143.9393 -52975.0677 307.9093 -88119.0070 -52792.6668 309.1787 -11888.3340 99.0258 455832.3038 -3.3022 -1.8804 SMD 479500 -12.2354 -12.5636 4.40999 0 0 -265.895 PRESSURE: 479500 -11351.5 115.393 -123.294 115.393 -11655.8 -398.446 -125.732 -402.139 -12612.3 GPRESSURE: 479500 783.722 190.225 109.293 -50.2826 446.341 -612.158 99.2517 -410.17 -684.246 PRESSAVG: 479500 552.531 -81.0561 -64.2772 -81.0561 588.728 -153.241 -68.1984 -153.691 -1143.79 GPRESSAVG: 479500 552.782 -59.2114 -72.2647 -82.1315 587.055 -149.544 -59.3643 -165.774 -1144.04 ENERGY: 479500 6305.8450 12221.1317 5102.9428 259.2570 -113473.3570 1303.7352 1.6531 0.0000 35344.0963 -52934.6960 309.6630 -88278.7923 -52746.1870 308.2514 -11873.1854 181.9389 455318.6906 -0.8445 -1.3999 SMD 479600 -12.3203 -12.9619 4.47472 0 0 -270.462 PRESSURE: 479600 -12162.7 -207.645 -87.78 -207.645 -11730.2 -327.757 -93.7683 -329.732 -13507.5 GPRESSURE: 479600 135.389 -280.951 -17.9371 -136.2 463.875 -218.984 -25.672 -142.121 -1379.22 PRESSAVG: 479600 541.697 -3.45888 22.7027 -3.45888 635.774 -252.559 20.6348 -257.32 -1154.19 GPRESSAVG: 479600 552.385 -12.2974 27.4758 -4.53097 636.782 -247.084 7.78452 -253.91 -1148.12 ENERGY: 479600 6320.7699 12234.0970 5086.7005 259.1926 -113394.4416 1175.3004 2.0594 0.0000 35360.7937 -52955.5280 309.8093 -88316.3216 -52768.7489 308.9793 -12466.8155 -259.9859 455502.5224 7.7607 13.6824 SMD 479700 -12.2295 -13.2995 4.64803 0 0 -282.573 PRESSURE: 479700 -11636.9 -334.409 191.339 -334.409 -11658.2 -26.1652 179.195 -31.3118 -13667.8 GPRESSURE: 479700 562.837 -113.283 46.8441 -373.863 425.995 -41.7881 120.567 -148.066 -1651.03 PRESSAVG: 479700 598.474 -157.293 122.81 -157.293 665.766 -129.226 113.703 -133.553 -1155.04 GPRESSAVG: 479700 603.886 -164.694 122.388 -149.252 665.029 -131.65 116.553 -140.045 -1161.11 ENERGY: 479700 6325.3001 12338.9565 5051.7801 250.3028 -113275.8344 1127.2649 1.7394 0.0000 35278.8839 -52901.6067 309.0916 -88180.4906 -52726.1072 309.0015 -12320.9555 -220.7322 455965.9646 36.4014 35.9351 SMD 479800 -12.157 -12.9324 4.91129 0 0 -300.934 PRESSURE: 479800 -11659.5 -311.601 407.849 -311.601 -11553.7 -146.969 389.035 -144.106 -12670.4 GPRESSURE: 479800 551.269 -314.757 213.039 -307.342 860.749 -101.913 140.804 -165.332 -658.018 PRESSAVG: 479800 590.346 -93.4983 94.0793 -93.4983 570.309 -34.8623 76.1856 -35.8838 -1150.55 GPRESSAVG: 479800 581.282 -81.8945 98.5649 -97.3513 571.43 -37.5084 72.0676 -36.5977 -1148.4 ENERGY: 479800 6296.9885 12348.8181 4986.0809 241.2899 -113546.4128 1346.5569 2.1557 0.0000 35457.7349 -52866.7880 310.6586 -88324.5229 -52683.7998 310.2670 -11961.2077 251.3334 455520.7747 3.3680 1.4389 SMD 479900 -12.0668 -12.1796 5.20537 0 0 -321.436 PRESSURE: 479900 -11812.3 -18.4277 18.7267 -18.4277 -12601.7 -478.761 5.77229 -470.455 -13367.8 GPRESSURE: 479900 342.245 -126.422 -9.75147 -69.9237 -30.7331 -334.987 -43.3453 -386.723 -1378.52 PRESSAVG: 479900 662.388 -121.523 86.0413 -121.523 524.94 -38.8723 70.7594 -33.5836 -1193.9 GPRESSAVG: 479900 664.898 -122.886 80.7725 -128.975 523.751 -38.2135 73.0137 -30.1179 -1190.6 ENERGY: 479900 6381.7638 12374.8391 5011.1370 249.5677 -113188.0496 1153.0419 1.6823 0.0000 35202.0535 -52813.9644 308.4185 -88016.0179 -52632.3300 309.5912 -12593.9365 -355.6685 455901.4062 -2.1902 -0.6511 SMDTITLE: TS CURRENT_POSITION FORCE SMD 480000 -11.8775 -11.7984 5.27262 0 0 -326.177 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 480000 -11585.9 -477.873 58.4228 -477.873 -12131.2 24.1599 45.354 26.2302 -13468.8 GPRESSURE: 480000 564.622 -188.583 -10.7823 -143.996 331.141 113.729 -25.7679 -48.9636 -1188 PRESSAVG: 480000 598.431 -167.894 122.708 -167.894 437.318 10.5856 108.208 15.9941 -984.341 GPRESSAVG: 480000 598.69 -174.873 118.858 -162.567 433.758 4.26255 110.199 15.5181 -987.91 TIMING: 480000 CPU: 11148.3, 0.0233742/step Wall: 11148.3, 0.0233742/step, 35.8405 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480000 6317.8351 12331.1770 5060.7733 266.5483 -113194.7500 1013.2021 1.8830 0.0000 35232.2881 -52971.0430 308.6834 -88203.3311 -52786.7389 309.4408 -12395.2808 -97.4133 455771.9707 17.1359 14.8459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES SMD 480100 -12.333 -11.9576 4.54332 0 0 -275.576 PRESSURE: 480100 -11341.5 -272.047 77.0784 -272.047 -11283.8 -312.865 66.3657 -310.293 -13054 GPRESSURE: 480100 972.499 84.1541 -1.91789 -79.6163 687.724 -58.697 -12.5417 -279.719 -920.215 PRESSAVG: 480100 546.835 -202.064 -34.5916 -202.064 511.188 -114.206 -47.8734 -110.245 -1103.68 GPRESSAVG: 480100 547.272 -187.493 -24.802 -206.81 512.63 -112.022 -48.5653 -108.705 -1105.48 ENERGY: 480100 6299.9358 12305.1312 5077.7937 256.5466 -113221.9664 1195.9656 1.0659 0.0000 35127.2532 -52958.2745 307.7631 -88085.5276 -52770.8562 308.5302 -11893.0987 246.6692 454697.1519 -15.2182 -15.1933 SMD 480200 -12.9499 -12.3974 5.0562 0 0 -311.28 PRESSURE: 480200 -11578.8 -586.697 562.844 -586.697 -11383.7 -142.025 548.953 -138.116 -13020.9 GPRESSURE: 480200 800.374 -286.47 371.669 -428.23 658.534 78.4429 470.717 -3.74764 -782.306 PRESSAVG: 480200 671.491 -189.622 112.692 -189.622 507.578 -30.4371 101.494 -26.6973 -1128.05 GPRESSAVG: 480200 672.889 -186.382 97.6147 -177.907 505.076 -25.2206 112.704 -15.9183 -1123.26 ENERGY: 480200 6370.5370 12213.0087 5067.0740 258.3038 -113053.5328 1043.3718 1.1043 0.0000 35133.8171 -52966.3162 307.8207 -88100.1332 -52771.8263 308.5254 -11994.4799 225.5339 455075.6888 17.0060 18.2366 LDB: ============= START OF LOAD BALANCING ============== 11197.4 LDB: ============== END OF LOAD BALANCING =============== 11197.4 SMD 480300 -12.7507 -11.6836 4.86091 0 0 -297.781 PRESSURE: 480300 -11830.8 -453.753 107.96 -453.753 -11434.1 171.085 95.1338 166.636 -13638.9 GPRESSURE: 480300 639.833 -227.594 149.946 -58.4306 774.309 24.3978 151.682 -68.9889 -1196.74 PRESSAVG: 480300 573.507 -198.942 176.617 -198.942 472.062 -69.4972 164.811 -68.4751 -1081.31 GPRESSAVG: 480300 569.706 -212.353 169.996 -198.427 475.818 -74.1958 155.251 -66.0365 -1075.82 ENERGY: 480300 6462.8980 12253.6293 5057.7215 242.5896 -113420.9414 1127.4894 1.4145 0.0000 35308.5042 -52966.6948 309.3512 -88275.1990 -52781.9679 308.4655 -12301.2452 72.4679 455357.8486 -11.9141 -10.0978 LDB: ============= START OF LOAD BALANCING ============== 11199.7 LDB: TIME 11199.7 LOAD: AVG 1.534 MAX 1.59267 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25267 LDB: TIME 11199.7 LOAD: AVG 1.534 MAX 1.59267 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25267 LDB: ============== END OF LOAD BALANCING =============== 11199.7 SMD 480400 -12.4807 -11.7444 5.10166 0 0 -314.577 PRESSURE: 480400 -11159.2 -259.993 79.3999 -259.993 -11733.5 -6.04696 75.3926 -7.94633 -13583.5 GPRESSURE: 480400 929.139 -56.4395 206.033 -130.025 477.795 89.8757 96.268 -0.534905 -1115.42 PRESSAVG: 480400 587.17 -138.146 108.748 -138.146 576.542 -64.7759 99.8249 -66.3172 -1134.87 GPRESSAVG: 480400 581.411 -137.698 119.587 -147.594 572.576 -61.6984 113.345 -79.5201 -1133.4 ENERGY: 480400 6354.6580 12331.4998 5057.3765 242.4517 -113415.2165 1182.4781 1.2377 0.0000 35161.3101 -53084.2048 308.0615 -88245.5148 -52906.2433 309.0231 -12158.7266 97.1728 455876.0506 9.6139 6.8609 SMD 480500 -12.5393 -11.7132 4.95202 0 0 -304.25 PRESSURE: 480500 -11474.4 -639.444 -43.7119 -639.444 -11505.7 -444.313 -55.1856 -446.725 -12862.1 GPRESSURE: 480500 663.765 -290.802 -87.9825 -259.613 536.519 -132.959 201.393 -206.255 -873.652 PRESSAVG: 480500 612.013 -191.52 74.3795 -191.52 577.067 -72.1089 68.0796 -74.9657 -1221.85 GPRESSAVG: 480500 606.787 -185.548 73.3295 -192.175 580.114 -65.3582 60.5429 -73.6043 -1225.31 ENERGY: 480500 6380.3276 12246.2651 5024.4143 228.4877 -113435.5948 1124.5063 1.8078 0.0000 35358.1220 -53071.6640 309.7859 -88429.7860 -52891.6772 309.1463 -11947.4137 108.8773 455843.1522 -10.9224 -12.8020 SMD 480600 -12.339 -11.8333 5.00331 0 0 -307.883 PRESSURE: 480600 -10982.2 -177.751 -193.188 -177.751 -11289.6 -145.339 -207.499 -152.184 -12793.7 GPRESSURE: 480600 1049.38 -109.898 -148.983 -84.3266 756.757 12.7887 -84.6155 -64.5684 -702.136 PRESSAVG: 480600 500.079 -139.675 19.4 -139.675 563.59 -47.8877 6.97239 -53.1783 -1140.39 GPRESSAVG: 480600 503.326 -149.741 21.8362 -134.696 566.147 -46.4706 7.67012 -57.2687 -1142.21 ENERGY: 480600 6341.2153 12296.7945 5035.2540 251.6980 -113331.8878 1253.3972 2.5772 0.0000 35121.9649 -53028.9868 307.7168 -88150.9517 -52847.8084 309.2974 -11688.4806 367.9990 455586.8385 -25.5729 -24.2447 SMD 480700 -12.7113 -11.4668 4.81748 0 0 -295.041 PRESSURE: 480700 -11500.8 -295.846 321.296 -295.846 -12258.4 -204.081 314.551 -209.023 -13412.2 GPRESSURE: 480700 622.809 -14.5743 132.7 42.9807 -67.9289 -6.36752 159.804 -20.5661 -1478.78 PRESSAVG: 480700 626.934 -144.603 136.569 -144.603 488.263 -88.1365 127.491 -89.0175 -1117.16 GPRESSAVG: 480700 630.048 -137.629 141.766 -147.967 485.2 -90.2745 114.606 -86.7244 -1112.02 ENERGY: 480700 6340.1617 12206.9813 5030.0437 257.5481 -112871.7294 852.9284 1.1177 0.0000 35080.1421 -53102.8064 307.3504 -88182.9486 -52904.2406 308.8597 -12390.4792 -307.9661 457132.6999 -0.6532 1.0766 SMD 480800 -12.4086 -11.8504 5.24252 0 0 -324.642 PRESSURE: 480800 -11578.1 -322.347 284.258 -322.347 -12016.2 -122.227 269.793 -120.35 -13030.4 GPRESSURE: 480800 444.612 -78.4192 160.584 -259.202 142.066 -40.9702 254.123 -3.08304 -1191.57 PRESSAVG: 480800 681.177 -102.115 113.738 -102.115 462.117 35.6756 101.977 32.9778 -1090.04 GPRESSAVG: 480800 679.94 -98.7939 107.677 -102.128 465.384 28.1027 107.751 41.6613 -1095.58 ENERGY: 480800 6433.7691 12265.2578 5114.4179 241.3859 -113223.8538 1186.2576 1.1838 0.0000 35020.7494 -52960.8323 306.8300 -87981.5817 -52780.2060 308.5310 -12208.2414 -201.6310 456372.9593 17.7505 16.5824 SMD 480900 -12.6391 -11.8893 4.87126 0 0 -298.917 PRESSURE: 480900 -10987.6 -239.009 341.874 -239.009 -11343.5 -201.903 339.982 -201.463 -12586.8 GPRESSURE: 480900 1245.32 -15.0668 333.049 -151.568 925.198 -38.6639 348.605 -147.9 -567.528 PRESSAVG: 480900 664.838 -109.357 190.641 -109.357 318.94 -28.2597 183.672 -26.6018 -1154.2 GPRESSAVG: 480900 671.854 -115.952 195.071 -118.688 313.254 -24.6848 189.197 -26.6515 -1151.32 ENERGY: 480900 6316.2876 12254.1838 5073.5018 245.0924 -113556.1862 1460.4331 0.4665 0.0000 35213.4615 -52992.7595 308.5184 -88206.2210 -52808.2547 309.5633 -11639.3214 534.3300 455608.8742 -56.8066 -55.4034 SMD 481000 -13.2044 -12.0607 4.54173 0 0 -276.091 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 481000 -11882.5 174.576 508.739 174.576 -12403.5 -105.831 504.738 -99.2975 -13363.3 GPRESSURE: 481000 216.076 -79.642 371.561 133.002 -146.307 -45.6393 322.556 33.8141 -1234.9 PRESSAVG: 481000 789.289 -2.66343 143.024 -2.66343 359.295 -29.5247 141.449 -27.8961 -1197.95 GPRESSAVG: 481000 785.959 0.983656 147.227 1.94956 363.612 -31.2255 132.897 -34.5383 -1194.88 TIMING: 481000 CPU: 11171.5, 0.0232146/step Wall: 11171.5, 0.0232146/step, 35.5892 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 481000 6335.5094 12241.1797 5057.3131 238.4509 -113134.5449 990.4551 0.4280 0.0000 35367.2095 -52903.9993 309.8655 -88271.2087 -52714.1295 309.2936 -12549.7546 -388.3764 456438.3097 -16.4549 -15.1033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 481000 WRITING COORDINATES TO DCD FILE AT STEP 481000 WRITING COORDINATES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART VELOCITIES SMD 481100 -12.9608 -11.7359 4.57895 0 0 -278.746 PRESSURE: 481100 -10819.7 233.888 -0.948633 233.888 -11354.1 -429.541 -6.78484 -427.964 -13508.8 GPRESSURE: 481100 1327.33 -37.2095 20.5363 132.496 780.263 -170.254 97.0656 -245.802 -1110.23 PRESSAVG: 481100 873.054 32.7408 222.511 32.7408 387.509 -42.1384 216.137 -40.693 -1234.2 GPRESSAVG: 481100 864.122 26.8126 209.196 39.2047 385.386 -38.0992 218.704 -36.3067 -1235.99 ENERGY: 481100 6330.1955 12251.0064 5066.7443 240.4325 -113222.8388 1218.1772 0.7275 0.0000 35203.7547 -52911.8006 308.4334 -88115.5553 -52731.1770 309.5650 -11894.1936 332.4550 456317.6228 8.7869 4.5051 SMD 481200 -12.822 -11.7408 4.71411 0 0 -288.206 PRESSURE: 481200 -11623.8 -190.04 300.659 -190.04 -11846.9 -267.154 292.937 -265.708 -13914.4 GPRESSURE: 481200 659.537 -63.8961 292.976 -314.857 184.579 -60.381 156.44 -320.56 -1614.89 PRESSAVG: 481200 884.579 -2.30139 233.537 -2.30139 444.946 79.5579 226.606 79.5836 -1342.56 GPRESSAVG: 481200 890.797 -7.27732 231.728 -0.606518 437.948 73.4969 234.061 75.0501 -1351.41 ENERGY: 481200 6379.9570 12271.9456 5046.9137 236.9443 -113445.3925 1191.7814 1.9707 0.0000 35347.1549 -52968.7250 309.6898 -88315.8799 -52789.1107 309.4289 -12461.6875 -256.9238 455486.6637 -4.3468 -7.5564 SMD 481300 -13.1196 -11.8294 4.31538 0 0 -260.573 PRESSURE: 481300 -11620.5 -116.75 443.145 -116.75 -11736.8 -98.2815 433.613 -94.8385 -13436.2 GPRESSURE: 481300 493.17 -6.36012 435.8 -0.909138 337.675 -23.0565 209.834 -6.47948 -1442.27 PRESSAVG: 481300 693.654 43.2401 115.798 43.2401 492.021 -7.14205 104.988 -3.00232 -1212.62 GPRESSAVG: 481300 691.328 66.7928 117.547 37.5718 498.147 -13.3088 92.574 -0.865829 -1207.39 ENERGY: 481300 6378.9849 12177.6829 5122.8719 237.9742 -113159.3655 1152.8561 1.8050 0.0000 35216.3176 -52870.8728 308.5435 -88087.1904 -52690.8072 309.5047 -12264.5056 -203.8087 455537.1993 -8.9808 -5.9728 SMD 481400 -13.2503 -12.3627 4.43893 0 0 -269.226 PRESSURE: 481400 -11507.3 58.1762 32.4305 58.1762 -11780.7 -146.713 26.0675 -145.365 -13483.5 GPRESSURE: 481400 730.393 55.1391 -12.1571 17.7917 418.317 42.5477 159.343 -96.1077 -1669.52 PRESSAVG: 481400 617.232 9.47236 96.5843 9.47236 515.342 14.4291 88.0369 15.2237 -1020.51 GPRESSAVG: 481400 618.862 0.703912 98.8403 13.3926 518.688 20.7941 94.7873 15.3991 -1019.7 ENERGY: 481400 6313.7843 12311.1387 5007.6595 263.0970 -113403.3408 1238.1448 1.0482 0.0000 35304.0746 -52964.3938 309.3123 -88268.4683 -52771.5404 309.2332 -12257.1881 -173.6028 455027.0100 37.3562 39.2847 SMD 481500 -12.7344 -12.3826 4.55134 0 0 -277.106 PRESSURE: 481500 -11019.9 -161.511 290.645 -161.511 -11507.8 109.205 285.652 103.858 -12903.1 GPRESSURE: 481500 1044.51 33.4441 121.552 -88.7185 793.915 58.5983 -25.4779 116.06 -873.682 PRESSAVG: 481500 623.281 13.0125 66.8366 13.0125 496.415 46.0036 63.0201 40.0398 -1291.65 GPRESSAVG: 481500 631.781 12.5886 69.0329 6.18908 490.853 43.1569 66.4667 54.958 -1282.94 ENERGY: 481500 6304.3372 12404.2374 5066.5360 245.6205 -113392.8824 1358.7670 1.4804 0.0000 35159.6496 -52852.2543 308.0470 -88011.9039 -52666.0957 309.4078 -11810.2570 321.5815 454726.4655 -57.3183 -53.4365 SMD 481600 -12.7455 -12.5411 4.79033 0 0 -293.78 PRESSURE: 481600 -11462 -162.731 20.0458 -162.731 -11604.5 47.3342 21.0895 54.3631 -13134.6 GPRESSURE: 481600 886.994 -267.411 99.7363 -130.07 814.677 73.1688 99.7117 97.1168 -1051.9 PRESSAVG: 481600 679.987 42.7498 105.161 42.7498 446.179 98.4598 104.774 100.639 -1131.23 GPRESSAVG: 481600 681.987 28.8272 115.462 44.7581 450.381 108.329 98.6041 73.3918 -1144.58 ENERGY: 481600 6331.8607 12235.4600 5067.0868 231.4762 -113333.6467 1369.3973 1.0661 0.0000 35212.4941 -52884.8054 308.5100 -88097.2995 -52696.9295 309.3888 -12067.0286 216.5901 454929.5972 -1.6892 -4.0712 SMD 481700 -12.6872 -12.3285 4.54348 0 0 -276.699 PRESSURE: 481700 -11478.1 -132.977 -109.213 -132.977 -11774.9 -45.656 -105.553 -43.6556 -13309.6 GPRESSURE: 481700 704.726 -247.439 -23.4593 -258.919 613.144 26.2443 147.461 165.842 -1066.29 PRESSAVG: 481700 729.327 -10.0389 151.869 -10.0389 422.74 85.7117 157.142 91.6546 -1161.62 GPRESSAVG: 481700 716.027 -17.6374 147.572 -3.30695 426.934 83.3334 150.687 105.919 -1156.11 ENERGY: 481700 6326.0045 12314.8820 5107.9505 252.6054 -113599.6547 1359.6156 0.2804 0.0000 35449.5175 -52788.7989 310.5866 -88238.3164 -52604.6662 310.4956 -12187.5309 83.8609 454756.7873 -3.1846 -4.3816 SMD 481800 -12.7129 -12.7069 4.59769 0 0 -280.535 PRESSURE: 481800 -11782.5 411.956 109.566 411.956 -11921.5 42.6802 113.118 46.7822 -13065.9 GPRESSURE: 481800 568.549 94.2487 19.1972 -144.852 291.333 -107.894 91.4257 165.912 -863.098 PRESSAVG: 481800 678.309 21.7781 185.313 21.7781 409.614 124.825 193.347 126.924 -1122.91 GPRESSAVG: 481800 676.836 40.2397 175.586 10.8266 405.074 127.944 204.067 125.108 -1117.74 ENERGY: 481800 6366.1209 12208.1256 5057.6249 249.4723 -113102.3094 1156.3917 0.0844 0.0000 35331.4986 -52732.9910 309.5526 -88064.4896 -52545.8301 310.6265 -12256.6656 -1.0719 454868.0071 -11.6609 -11.9432 SMD 481900 -12.8109 -12.5454 4.58739 0 0 -279.889 PRESSURE: 481900 -10765.2 168.047 398.072 168.047 -11834 -50.3731 414.395 -41.8389 -13259.2 GPRESSURE: 481900 987.801 18.7792 292.684 -146.743 306.627 -68.0183 122.014 -38.0542 -1300.85 PRESSAVG: 481900 652.211 36.7757 92.8672 36.7757 575.788 20.1459 102.32 26.9196 -1204.71 GPRESSAVG: 481900 656.567 32.1515 93.1164 29.4776 575.396 17.131 96.9838 23.523 -1208.96 ENERGY: 481900 6335.1468 12331.1566 5124.8146 243.3134 -113311.2882 1212.3591 1.0362 0.0000 35297.2883 -52766.1732 309.2529 -88063.4616 -52576.6765 310.0716 -11952.8054 -2.1419 456871.3348 7.7616 7.6671 SMD 482000 -13.0092 -12.2933 4.76024 0 0 -291.967 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 482000 -11556.7 -418.36 381.854 -418.36 -11366.5 -133.756 394.308 -138.216 -13406.3 GPRESSURE: 482000 330.495 -239.476 190.475 -261.67 520.466 -149.126 200.73 37.1284 -1438.44 PRESSAVG: 482000 746.89 -62.6209 155.381 -62.6209 588.062 -73.6943 174.917 -73.892 -1324.34 GPRESSAVG: 482000 748.345 -66.219 163.946 -43.8274 586.553 -64.2409 162.928 -72.1037 -1324.46 TIMING: 482000 CPU: 11194.8, 0.0233501/step Wall: 11194.8, 0.0233501/step, 35.7905 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 482000 6425.3496 12213.1167 5032.5051 261.4089 -113147.5550 1186.4297 0.6969 0.0000 35212.3298 -52815.7183 308.5085 -88028.0481 -52627.7122 309.3533 -12109.8611 -195.8259 456932.4401 3.5386 3.4785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 482000 WRITING COORDINATES TO DCD FILE AT STEP 482000 WRITING COORDINATES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART VELOCITIES SMD 482100 -13.0295 -12.1201 4.38237 0 0 -265.783 PRESSURE: 482100 -11684.7 211.126 234.507 211.126 -11308.4 -251.548 242.054 -260.759 -12966 GPRESSURE: 482100 969.953 -9.00826 -33.9393 117.269 1030.28 -248.466 161.729 -154.411 -688.452 PRESSAVG: 482100 796.018 -27.8445 90.5771 -27.8445 430.361 -85.7465 100.858 -89.041 -1184.76 GPRESSAVG: 482100 797.34 -28.6248 80.625 -29.0196 439.201 -86.5515 115.512 -87.8617 -1180.31 ENERGY: 482100 6372.6401 12204.2730 5027.0817 264.6162 -113776.7009 1628.3517 0.7304 0.0000 35367.6696 -52911.3383 309.8695 -88279.0079 -52724.5081 310.1176 -11986.3532 437.2598 454324.3471 13.8744 18.7429 SMD 482200 -13.1762 -12.0047 4.34348 0 0 -263.151 PRESSURE: 482200 -11991.1 -35.1934 330.783 -35.1934 -12148.3 -146.284 348.204 -147.319 -13763.1 GPRESSURE: 482200 388.969 97.0398 332.366 -39.148 301.983 -99.5893 132.949 -50.9916 -1366.34 PRESSAVG: 482200 706.166 -82.9285 43.652 -82.9285 598.005 -4.6127 57.7246 -7.37728 -1183.35 GPRESSAVG: 482200 706.542 -79.7638 44.5742 -90.8787 590.033 -8.48205 56.0432 2.8427 -1181.51 ENERGY: 482200 6391.0432 12275.6753 5042.7333 254.3992 -113569.3860 1325.7088 0.8373 0.0000 35327.9973 -52950.9917 309.5219 -88278.9889 -52763.7467 310.5067 -12634.1670 -225.1309 455553.6598 40.2741 38.3544 SMD 482300 -12.7808 -12.0207 4.56972 0 0 -278.938 PRESSURE: 482300 -11958.4 7.29493 61.8997 7.29493 -12018.8 42.5106 73.0818 38.6042 -13528 GPRESSURE: 482300 338.423 19.7478 117.032 -8.23678 605.784 40.8821 116.93 -220.236 -1248.89 PRESSAVG: 482300 620.416 -59.3041 126.63 -59.3041 480.607 -2.29638 140.912 -4.88842 -1212.85 GPRESSAVG: 482300 621.123 -67.13 127.92 -55.8516 474.191 -6.35721 144.745 -18.902 -1215.8 ENERGY: 482300 6460.1134 12118.0191 5058.5220 225.8133 -113255.5645 1285.3404 0.4267 0.0000 35184.1471 -52923.1826 308.2616 -88107.3297 -52740.5280 308.8664 -12501.7321 -101.5616 455498.2521 -37.2754 -40.1622 SMD 482400 -12.7567 -12.1366 4.81025 0 0 -295.72 PRESSURE: 482400 -11726.3 107.015 25.4744 107.015 -12276.6 -345.746 31.8465 -348.097 -13604.9 GPRESSURE: 482400 709.704 100.28 20.744 218.414 262.237 -295.838 -115.76 -79.1726 -1240.99 PRESSAVG: 482400 582.621 34.3196 50.5068 34.3196 555.221 96.8763 58.4227 93.2586 -1097.81 GPRESSAVG: 482400 569.712 35.9724 50.5879 22.3256 567.56 93.0905 56.6686 105.515 -1108.15 ENERGY: 482400 6477.9019 12183.9991 5055.4330 239.3544 -113213.5425 1079.4378 0.2965 0.0000 35256.6970 -52920.4228 308.8973 -88177.1198 -52733.9933 309.2750 -12535.9618 -89.6816 455227.5342 13.3451 9.7086 SMD 482500 -12.759 -12.1821 4.49986 0 0 -274.224 PRESSURE: 482500 -11869.8 -344.266 329.409 -344.266 -11748.7 -311.817 331.771 -303.05 -13653.9 GPRESSURE: 482500 457.776 -185.39 -26.9223 -163.772 303.609 -114.075 310.522 0.772663 -1525.41 PRESSAVG: 482500 618.996 -14.9127 141.02 -14.9127 538.584 -64.8583 142.95 -62.2388 -1019.76 GPRESSAVG: 482500 626.949 -11.0143 142.312 -3.08459 531.325 -56.2113 141.517 -62.787 -1026.04 ENERGY: 482500 6375.4548 12093.9731 5061.9895 273.2639 -113123.7746 1097.1160 0.8696 0.0000 35252.3149 -52968.7927 308.8589 -88221.1077 -52786.6548 308.5407 -12424.1639 -254.6752 455839.3522 45.9395 44.0780 SMD 482600 -12.3995 -12.0606 4.68947 0 0 -287.467 PRESSURE: 482600 -10535.9 237.732 110.644 237.732 -11238.8 140.481 105.172 152.43 -12513.2 GPRESSURE: 482600 1354.74 40.5218 -91.3964 330.865 994.278 10.4822 -49.3013 166.594 -537.096 PRESSAVG: 482600 588.785 15.7443 83.9965 15.7443 477.37 -62.2618 82.8129 -54.8206 -999.094 GPRESSAVG: 482600 583.045 15.1652 94.0328 16.176 478.314 -76.8772 76.1525 -58.2933 -991.277 ENERGY: 482600 6416.2805 12140.0767 5067.9610 236.6424 -113293.4172 1223.2653 1.8065 0.0000 35286.0575 -52921.3273 309.1545 -88207.3848 -52738.2228 309.0001 -11429.3045 603.9756 453516.5685 22.3534 23.3607 SMD 482700 -12.7697 -12.0799 4.72673 0 0 -290.125 PRESSURE: 482700 -10953.8 -46.2244 329.293 -46.2244 -11756.8 254.695 330.747 265.626 -13142 GPRESSURE: 482700 786.832 -19.0996 202.992 151.327 452.45 142.362 218.244 99.7651 -1225.28 PRESSAVG: 482700 644.954 -23.3304 44.105 -23.3304 551.63 49.8711 39.2064 61.5328 -1197.93 GPRESSAVG: 482700 649.255 -31.5416 32.4715 -23.2361 556.976 49.1798 41.0387 57.7426 -1193.06 ENERGY: 482700 6457.2719 12287.4185 5100.9594 226.2562 -112788.8137 948.7318 0.9948 0.0000 34864.1331 -52903.0479 305.4579 -87767.1811 -52723.8076 308.7616 -11950.8479 4.6673 454762.2773 -0.4475 4.3919 SMD 482800 -12.7522 -11.8894 4.98458 0 0 -308.11 PRESSURE: 482800 -11666.7 57.5215 325.921 57.5215 -12313.8 66.0235 327.15 71.5154 -13254.8 GPRESSURE: 482800 209.825 -18.5868 158.48 -15.3935 -79.5124 -18.2715 167.851 139.576 -1349.96 PRESSAVG: 482800 597.915 -17.1249 140.666 -17.1249 460.492 29.0625 143.839 38.6148 -1108.46 GPRESSAVG: 482800 602.791 -4.61542 136.751 -18.6655 464.216 37.3424 150.44 42.003 -1110.6 ENERGY: 482800 6378.7215 12234.4547 5062.7550 229.5710 -113009.7805 912.8972 0.6829 0.0000 35231.1900 -52959.5082 308.6738 -88190.6983 -52767.9977 308.1197 -12411.7592 -406.5504 455141.9925 -16.6854 -14.5318 SMD 482900 -12.7559 -11.9287 5.07118 0 0 -314.197 PRESSURE: 482900 -11295 453.749 76.7589 453.749 -11635.7 56.4476 79.9031 58.1916 -13488.8 GPRESSURE: 482900 800.881 305.34 -78.9999 211.346 694.747 58.7177 118.074 19.4519 -1213.7 PRESSAVG: 482900 576.539 15.0017 145.232 15.0017 576.011 -3.30819 144.354 1.15502 -1099.68 GPRESSAVG: 482900 583.495 9.58513 150.59 9.72759 569.31 -5.4118 150.057 -5.75505 -1100.19 ENERGY: 482900 6389.1583 12324.7752 5037.5397 246.5446 -113596.2047 1366.5985 0.8138 0.0000 35237.6424 -52993.1320 308.7303 -88230.7744 -52808.9822 308.7627 -12139.8534 93.9766 455062.9535 17.6245 17.5397 SMD 483000 -13.0275 -12.563 4.79379 0 0 -294.993 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 483000 -11831.9 185.196 75.257 185.196 -11836 -77.74 86.2487 -72.8406 -13745.1 GPRESSURE: 483000 478.524 307.927 7.86073 228.476 422.431 19.1358 241.506 114.306 -1205.53 PRESSAVG: 483000 657.323 29.5882 80.9229 29.5882 397.301 -14.3646 85.816 -12.1483 -1060.76 GPRESSAVG: 483000 655.594 29.7108 87.2138 24.7271 397.83 -13.0566 78.2096 -6.604 -1049.19 TIMING: 483000 CPU: 11218.1, 0.0233037/step Wall: 11218.1, 0.0233037/step, 35.7129 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 483000 6413.1996 12098.8826 5076.7807 238.1250 -113351.6505 1206.6452 0.6696 0.0000 35365.3917 -52951.9561 309.8496 -88317.3479 -52770.8315 309.3341 -12471.0232 -101.5236 455742.3148 -2.0444 1.4113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 483000 WRITING COORDINATES TO DCD FILE AT STEP 483000 WRITING COORDINATES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART VELOCITIES SMD 483100 -12.7489 -12.5732 4.65224 0 0 -285.228 PRESSURE: 483100 -11383.6 17.9782 49.9478 17.9782 -11593.2 123.572 59.403 129.429 -13332.5 GPRESSURE: 483100 1034.07 43.0846 29.9505 198.134 684.626 252.926 -45.3181 386.057 -668.551 PRESSAVG: 483100 728.351 40.2395 130.02 40.2395 286.521 -43.8431 143.411 -39.8258 -989.434 GPRESSAVG: 483100 722.105 55.123 124.459 50.6499 281.494 -40.1236 137.142 -39.3543 -992.115 ENERGY: 483100 6432.9951 12320.9393 5015.6738 257.2041 -113610.2516 1365.3890 0.9195 0.0000 35242.4270 -52974.7037 308.7722 -88217.1307 -52800.3424 309.6906 -12103.1299 350.0487 455103.7154 8.4793 3.8279 SMD 483200 -12.4081 -12.1759 4.56119 0 0 -278.971 PRESSURE: 483200 -11738.8 -0.223331 100.663 -0.223331 -11652.9 -69.381 109.192 -72.384 -13502.4 GPRESSURE: 483200 722.394 -30.9683 -113.139 69.2689 459.696 -39.5248 25.9954 -53.0913 -1440.34 PRESSAVG: 483200 725.057 -7.72564 118.288 -7.72564 325.148 52.0243 124.412 51.3804 -1127.41 GPRESSAVG: 483200 720.497 -22.5903 116.105 -11.2749 326.492 50.0617 132.418 45.3223 -1138.84 ENERGY: 483200 6389.1324 12437.0230 5022.8243 252.8351 -113312.0842 1046.6780 0.9143 0.0000 35135.5430 -53027.1339 307.8358 -88162.6770 -52847.3176 310.0367 -12298.0244 -86.0848 455111.0048 -25.7340 -30.6183 SMD 483300 -12.6456 -12.3251 4.7792 0 0 -294.188 PRESSURE: 483300 -11522.5 -100.118 207.9 -100.118 -11583.8 185.228 218.116 179.142 -13484.8 GPRESSURE: 483300 594.555 87.1928 318.057 49.6335 442.187 5.43802 168.106 -91.6006 -1521.67 PRESSAVG: 483300 775.201 -14.8791 152.053 -14.8791 496.605 2.08909 162.628 -3.41429 -1182.03 GPRESSAVG: 483300 781.134 -15.7611 163.395 -11.1249 499.344 0.299721 147.996 -14.895 -1183.4 ENERGY: 483300 6335.0182 12323.5201 5010.5796 255.2043 -113412.8207 1178.4326 3.8266 0.0000 35217.3894 -53088.8498 308.5529 -88306.2392 -52902.7161 309.0965 -12197.0168 -161.6436 455426.0451 29.9237 32.3590 SMD 483400 -12.7938 -11.7019 5.09491 0 0 -316.193 PRESSURE: 483400 -10836.4 189.816 -179.522 189.816 -11515.1 -6.71109 -184.966 -14.7172 -12797.7 GPRESSURE: 483400 997.707 193.411 -43.5345 157.363 540.424 -173.491 -40.1701 62.741 -1055.1 PRESSAVG: 483400 714.17 -39.9258 121.48 -39.9258 482.168 -122.416 126.241 -131.335 -1219.74 GPRESSAVG: 483400 711.873 -29.699 118.122 -38.9235 486.57 -120.02 129.712 -120.204 -1210.63 ENERGY: 483400 6350.9474 12254.2232 5069.2648 254.4784 -113421.3817 1227.3224 1.4709 0.0000 35270.4003 -52993.2743 309.0173 -88263.6747 -52807.0687 308.9791 -11716.4180 161.0103 455061.4439 -7.8005 -4.0625 SMD 483500 -12.917 -11.6953 5.02312 0 0 -311.274 PRESSURE: 483500 -11289.2 -220.542 217.917 -220.542 -11388.9 234.16 219.111 228.329 -13188.4 GPRESSURE: 483500 818.787 -340.908 241.774 -260.109 866.355 7.77262 432.415 253.669 -1345.09 PRESSAVG: 483500 758.459 -61.8586 -33.9656 -61.8586 507.257 -23.9222 -36.151 -28.5928 -1151.73 GPRESSAVG: 483500 753.993 -75.5297 -37.1737 -60.5675 505.657 -27.2056 -30.5743 -19.062 -1142.61 ENERGY: 483500 6412.6509 12309.5764 5047.2909 233.2673 -113155.2048 1000.3253 0.9669 0.0000 35064.2039 -53086.9231 307.2107 -88151.1270 -52899.8917 308.6707 -11955.4794 113.3491 455422.6136 37.9947 39.0136 SMD 483600 -13.0066 -12.1733 5.17124 0 0 -321.635 PRESSURE: 483600 -11219.1 -201.323 204.939 -201.323 -11906.9 29.975 211.999 26.1626 -13177.9 GPRESSURE: 483600 817.976 -146.948 148.053 -0.0779458 362.833 106.337 174.16 19.5994 -969.863 PRESSAVG: 483600 743.244 -11.3446 107.357 -11.3446 425.264 126.415 110.944 120.998 -1173.93 GPRESSAVG: 483600 754.576 -6.14971 112.385 -16.1286 424.06 128.885 101.053 109.68 -1178.46 ENERGY: 483600 6469.7760 12229.2404 5054.4919 247.7789 -113217.0620 1042.6848 0.7551 0.0000 35068.9708 -53103.3641 307.2525 -88172.3349 -52919.8919 308.2806 -12101.2895 70.3155 455835.6886 -1.8065 0.0575 SMD 483700 -13.1364 -12.6055 5.2265 0 0 -325.544 PRESSURE: 483700 -11170.5 129.762 286.53 129.762 -11679.1 433.904 290.278 428.18 -13768.6 GPRESSURE: 483700 543.131 -5.09765 87.7698 131.327 443.159 583.568 161.794 436.427 -1266.11 PRESSAVG: 483700 710.73 33.2912 139.461 33.2912 426.276 51.2056 146.657 49.3587 -1067.59 GPRESSAVG: 483700 701.913 30.7532 131.681 38.7784 433.068 57.6547 157.61 46.6461 -1073.14 ENERGY: 483700 6349.2686 12208.9602 5098.0647 255.0406 -113098.7368 1032.9239 0.7398 0.0000 35090.7581 -53062.9809 307.4434 -88153.7390 -52879.0752 308.2138 -12206.0517 -93.2731 455814.2594 23.1385 20.6151 SMD 483800 -13.0918 -12.2566 4.87868 0 0 -301.447 PRESSURE: 483800 -11415.4 -8.81866 800.72 -8.81866 -12309.4 158.677 801.058 154.425 -13546.7 GPRESSURE: 483800 784.794 135.639 502.342 -59.1935 139.006 197.433 454.403 0.221358 -965.928 PRESSAVG: 483800 736.484 30.2446 176.345 30.2446 304.029 269.78 174.431 264.833 -1093.7 GPRESSAVG: 483800 741.192 39.8972 175.924 22.7232 293.606 267.776 177.518 262.741 -1087.4 ENERGY: 483800 6345.2465 12259.3480 5020.9567 258.5745 -113097.5678 993.7202 0.5822 0.0000 35162.2666 -53056.8731 308.0699 -88219.1397 -52866.3426 308.8343 -12423.8399 -14.0429 455009.3404 -17.7282 -17.5350 SMD 483900 -12.9556 -12.1116 4.62363 0 0 -283.796 PRESSURE: 483900 -11612 -33.1404 209.254 -33.1404 -12034.5 -109.383 210.431 -109.664 -13366.2 GPRESSURE: 483900 543.661 227.739 276.399 -13.9669 351.471 -34.9298 256.057 -108.845 -1277.01 PRESSAVG: 483900 833.889 -34.5941 139.439 -34.5941 410.633 97.4126 139.391 91.0909 -1174.53 GPRESSAVG: 483900 831.487 -39.4428 151.413 -25.1468 413.758 95.6048 130.767 89.4269 -1176.12 ENERGY: 483900 6357.9229 12173.8314 5092.8192 245.2234 -113410.8872 1144.9997 0.3531 0.0000 35248.5272 -53147.2104 308.8257 -88395.7376 -52962.8032 308.4891 -12337.5706 -127.2911 455477.6702 23.3304 23.0432 SMD 484000 -13.0167 -12.6134 4.80413 0 0 -296.406 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 484000 -11513.8 191.516 475.043 191.516 -11042 515.569 478.722 514.052 -12476.4 GPRESSURE: 484000 754.791 140.427 296.989 35.1792 1114.49 366.019 330.699 367.53 -449.095 PRESSAVG: 484000 695.216 -12.7511 199.897 -12.7511 393.776 128.813 200.013 129.36 -1079.74 GPRESSAVG: 484000 697.56 -16.1157 188.496 -15.1803 387.106 129.226 203.381 131.121 -1083.85 TIMING: 484000 CPU: 11241.6, 0.0234468/step Wall: 11241.6, 0.0234468/step, 35.9258 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 484000 6363.4092 12191.2638 5009.0871 259.6036 -113399.4562 1097.3556 0.1892 0.0000 35381.8976 -53096.6499 309.9942 -88478.5475 -52910.6635 309.3602 -11677.4344 473.3955 454687.0893 3.0826 0.2722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 484000 WRITING COORDINATES TO DCD FILE AT STEP 484000 WRITING COORDINATES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART VELOCITIES SMD 484100 -13.1518 -12.7015 4.95785 0 0 -307.156 PRESSURE: 484100 -11522.5 45.9272 551.713 45.9272 -11974.5 16.1361 545.373 8.67245 -13169.2 GPRESSURE: 484100 719.47 50.8151 479.546 187.165 354.146 -26.0173 535.659 -15.8378 -979.067 PRESSAVG: 484100 604.462 49.2252 150.594 49.2252 490.579 29.748 148.32 25.8099 -1172.73 GPRESSAVG: 484100 598.231 46.0567 153.386 46.7081 495.054 31.1184 139.283 22.0718 -1174.69 ENERGY: 484100 6370.0749 12393.5031 5036.9721 233.2347 -113617.2473 1288.8390 0.6604 0.0000 35208.3220 -53085.6410 308.4734 -88293.9630 -52899.0913 309.4224 -12222.0831 31.5163 455138.1612 -25.8961 -27.1364 SMD 484200 -12.8104 -12.6301 4.61105 0 0 -283.131 PRESSURE: 484200 -11645.8 -402.748 484.531 -402.748 -12004.6 -79.091 485.045 -79.8137 -13668.6 GPRESSURE: 484200 515.079 -235.299 374.521 -263.141 142.195 -89.8761 223.786 -7.50021 -1604.14 PRESSAVG: 484200 640.695 7.6452 138.961 7.6452 500.291 42.0473 138.943 33.3413 -1099.01 GPRESSAVG: 484200 638.685 19.1456 134.836 10.2234 496.685 44.8473 139.541 38.3382 -1097.13 ENERGY: 484200 6377.4682 12292.7525 5096.5908 247.4543 -113135.9044 990.3486 0.2876 0.0000 35226.3677 -52904.6346 308.6315 -88131.0024 -52716.8894 308.4826 -12439.6570 -315.6212 456076.6803 13.9917 12.7467 LDB: ============= START OF LOAD BALANCING ============== 11290.7 LDB: ============== END OF LOAD BALANCING =============== 11290.7 SMD 484300 -12.6146 -12.7402 4.38712 0 0 -267.641 PRESSURE: 484300 -10679.6 -139.04 349.069 -139.04 -11072.2 147.359 342.684 137.596 -13237.6 GPRESSURE: 484300 960.293 -114.092 279.91 -158.558 686.845 -71.0601 196.605 67.1934 -1185.76 PRESSAVG: 484300 673.501 -69.4184 109.98 -69.4184 449.741 -25.489 107.245 -30.4417 -1054.75 GPRESSAVG: 484300 678.027 -71.555 117.672 -74.4524 451.632 -27.3153 112.218 -18.6815 -1067.31 ENERGY: 484300 6383.2984 12293.5638 5034.6757 260.4427 -113217.8843 1156.9254 0.9092 0.0000 35149.9984 -52938.0706 307.9624 -88088.0690 -52749.2129 309.0521 -11663.1366 153.7935 456500.8615 22.8298 20.7842 LDB: ============= START OF LOAD BALANCING ============== 11293.1 LDB: TIME 11293.1 LOAD: AVG 1.54222 MAX 1.60491 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2596 LDB: TIME 11293.1 LOAD: AVG 1.54222 MAX 1.60491 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2596 LDB: ============== END OF LOAD BALANCING =============== 11293.1 SMD 484400 -11.9215 -13.0167 4.23188 0 0 -256.925 PRESSURE: 484400 -11622.6 -268.12 -198.402 -268.12 -11146.8 337.763 -203.423 336.7 -13491.3 GPRESSURE: 484400 449.603 -107.901 121.542 -185.67 653.839 92.4719 46.9035 209.828 -1108.71 PRESSAVG: 484400 639.605 -25.7406 153.751 -25.7406 376.763 31.9821 146.806 27.3597 -1176.8 GPRESSAVG: 484400 638.426 -43.4266 139.08 -27.9005 381.153 23.4546 161.553 19.0824 -1165.34 ENERGY: 484400 6342.0992 12229.8590 5102.0369 237.3259 -113333.7481 1155.8878 1.2455 0.0000 35344.8353 -52920.4584 309.6695 -88265.2937 -52736.7814 309.1385 -12086.8739 -1.7558 455576.8337 -53.4777 -48.5877 SMD 484500 -11.9113 -13.4619 4.36261 0 0 -266.077 PRESSURE: 484500 -11486.9 -171.811 -94.3332 -171.811 -11584.6 -198.081 -97.1972 -184.857 -13007 GPRESSURE: 484500 617.39 6.39248 168.313 -3.28271 511.939 -66.7228 20.9257 -112.953 -1007.32 PRESSAVG: 484500 674.428 -120.487 96.2226 -120.487 430.385 32.4262 92.0768 37.0685 -1108.01 GPRESSAVG: 484500 674.267 -105.589 112.579 -115.286 435.127 37.4677 85.0618 43.5869 -1101.82 ENERGY: 484500 6442.6977 12310.8692 5015.2452 233.6711 -113363.6476 1302.0398 2.1579 0.0000 35110.8687 -52946.0980 307.6196 -88056.9667 -52769.5590 309.1399 -12026.1812 40.6695 455940.3688 -1.0670 2.5254 SMD 484600 -12.2816 -13.2276 4.41901 0 0 -270.066 PRESSURE: 484600 -11400.1 111.98 170.761 111.98 -11595.7 -230.851 179.215 -234.063 -12901.4 GPRESSURE: 484600 685.951 98.1462 -15.1457 -0.453656 508.789 -239.698 73.904 -56.7413 -913.452 PRESSAVG: 484600 715.078 -58.3244 105.25 -58.3244 435.593 64.1583 107.909 66.3021 -1086.8 GPRESSAVG: 484600 713.274 -59.2131 98.556 -53.9751 432.139 58.212 104.48 60.3219 -1086.54 ENERGY: 484600 6348.5333 12309.7910 4995.1025 237.7451 -113477.8852 1394.4143 1.7197 0.0000 35191.6653 -52998.9140 308.3275 -88190.5793 -52815.8561 309.2797 -11965.6981 93.7627 455388.8641 21.2912 19.6232 SMD 484700 -12.1347 -13.0474 4.3537 0 0 -265.597 PRESSURE: 484700 -11728.9 -227.545 274.708 -227.545 -12318.9 235.724 286.155 230.596 -13268.3 GPRESSURE: 484700 432.234 -139.775 234.517 -183.019 193.23 175.479 241.022 88.5514 -1355.74 PRESSAVG: 484700 722.733 -122.136 58.9871 -122.136 373.837 19.4788 68.0943 16.5117 -1207.45 GPRESSAVG: 484700 720.193 -114.949 55.0062 -128.877 378.036 26.8202 66.7192 20.2664 -1217.09 ENERGY: 484700 6384.0088 12271.8206 5048.2884 246.0353 -113272.3407 1173.7095 0.9520 0.0000 35134.1386 -53013.3875 307.8235 -88147.5261 -52829.3449 309.2199 -12438.6927 -243.4238 455652.9295 -36.9610 -39.6202 SMD 484800 -11.7815 -13.0971 4.34957 0 0 -265.38 PRESSURE: 484800 -10938.9 -111.085 522.14 -111.085 -11701.2 33.5582 526.643 31.4322 -13295.9 GPRESSURE: 484800 1136.64 84.0569 346.806 -41.4201 616.579 58.3082 413.243 -86.9739 -1142.77 PRESSAVG: 484800 704.945 -93.494 119.351 -93.494 422.026 79.7116 129.515 75.5313 -1131.04 GPRESSAVG: 484800 700.057 -96.142 131.049 -96.895 417.651 80.0567 137.461 70.5221 -1112.99 ENERGY: 484800 6340.1389 12328.2306 5059.6758 251.1256 -113477.8912 1278.6689 1.6393 0.0000 35154.4561 -53063.9560 308.0015 -88218.4121 -52884.3727 308.5946 -11978.6869 203.4818 455129.9185 -1.3577 1.5712 SMD 484900 -12.154 -12.9906 4.22111 0 0 -256.524 PRESSURE: 484900 -11508.4 -151.167 438.624 -151.167 -11506.6 58.3217 445.535 62.9838 -13156.2 GPRESSURE: 484900 979.935 -124.261 15.1984 -353.722 681.808 28.9879 145.963 89.0701 -1241.27 PRESSAVG: 484900 707.225 -191.083 106.742 -191.083 537.729 143.221 112.995 145.659 -1271.06 GPRESSAVG: 484900 721.38 -199.521 90.5465 -182.012 534.729 145.433 109.423 148.613 -1285.93 ENERGY: 484900 6430.6960 12189.2655 5047.4282 241.9091 -113332.7399 1137.0224 1.3553 0.0000 35134.6387 -53150.4247 307.8279 -88285.0634 -52977.0985 308.1087 -12057.0535 140.1585 455018.8291 -8.7018 -9.9400 SMD 485000 -11.9669 -13.5223 4.19889 0 0 -255.05 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 485000 -11661.7 -417.063 250.289 -417.063 -11755.6 210.77 260.399 222.263 -13975.7 GPRESSURE: 485000 449.583 -337.379 30.8803 -457.856 399.449 263.965 -6.95398 177.459 -1503.86 PRESSAVG: 485000 747.965 -27.8722 80.1101 -27.8722 398.565 88.0227 87.155 96.3137 -1159.87 GPRESSAVG: 485000 748.585 -18.5751 88.0509 -37.8555 396.21 89.2401 85.7494 93.9658 -1157.8 TIMING: 485000 CPU: 11265.1, 0.0235539/step Wall: 11265.1, 0.0235539/step, 36.0833 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 485000 6412.8899 12357.9551 5086.8032 243.8015 -113387.6018 1098.6955 2.0488 0.0000 35064.6083 -53120.7995 307.2143 -88185.4079 -52936.3356 308.3393 -12464.3377 -218.2773 455511.9390 -4.4470 -4.3343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 WRITING COORDINATES TO DCD FILE AT STEP 485000 WRITING COORDINATES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART VELOCITIES SMD 485100 -11.6807 -13.4085 4.12972 0 0 -250.314 PRESSURE: 485100 -11337.8 73.3003 300.278 73.3003 -12183.8 60.8792 307.601 67.9783 -13822.5 GPRESSURE: 485100 594.327 61.8199 345.075 -34.1967 434.176 184.736 164.824 166.742 -1449.45 PRESSAVG: 485100 684.092 -121.455 44.4639 -121.455 476.591 79.5567 52.9906 87.1934 -1196.74 GPRESSAVG: 485100 678.589 -137.928 50.0049 -107.841 480.602 74.7633 55.6439 92.038 -1193.84 ENERGY: 485100 6324.6023 12267.3102 5046.4746 252.0329 -113421.3409 1273.0597 1.0094 0.0000 35135.4390 -53121.4129 307.8349 -88256.8519 -52937.2164 308.7989 -12448.0421 -140.3141 455821.3342 -12.0199 -11.5503 SMD 485200 -12.526 -13.1761 4.59725 0 0 -282.866 PRESSURE: 485200 -11038.8 -34.1224 146.397 -34.1224 -12077 30.6451 151.138 31.3797 -13150.8 GPRESSURE: 485200 869.321 -103.038 133.598 105.434 385.307 178.72 233.103 296.11 -979.316 PRESSAVG: 485200 763.254 -82.6242 184.112 -82.6242 508.448 174.244 188.57 179.096 -1319.23 GPRESSAVG: 485200 770.686 -71.0783 186.773 -86.8817 505.992 172.966 197.523 167.064 -1327.32 ENERGY: 485200 6325.7509 12356.3716 5040.8950 237.4063 -113320.6555 1179.9178 2.6185 0.0000 35039.4751 -53138.2202 306.9941 -88177.6953 -52951.2330 308.3354 -12088.8719 91.7705 456525.8842 -15.8424 -16.8791 SMD 485300 -12.1375 -12.6558 4.48089 0 0 -274.851 PRESSURE: 485300 -10976 -9.2433 224.63 -9.2433 -11610.9 -93.8425 231.441 -92.9371 -13163.8 GPRESSURE: 485300 1068.26 74.11 233.45 -134.688 886.624 -312.626 348.45 -127.191 -959.294 PRESSAVG: 485300 844.634 -33.2905 137.034 -33.2905 383.594 83.3794 144.89 83.4482 -1081.54 GPRESSAVG: 485300 833.204 -31.0364 139.147 -36.5599 385.475 82.691 147.992 84.968 -1081.22 ENERGY: 485300 6368.9647 12264.3814 5091.0812 264.5188 -113739.0536 1366.5239 2.1799 0.0000 35291.6334 -53089.7704 309.2033 -88381.4038 -52907.7858 309.4098 -11916.8944 331.8641 454883.2350 48.8971 45.8196 SMD 485400 -11.7611 -12.6454 4.15994 0 0 -252.622 PRESSURE: 485400 -11794.1 -54.7287 113.792 -54.7287 -12252 12.4172 112.066 4.89825 -13642.1 GPRESSURE: 485400 274.211 -194.277 141.514 -126.645 -156.972 21.9626 201.338 77.9657 -1669.9 PRESSAVG: 485400 807.456 -48.1096 93.3377 -48.1096 373.341 -1.01309 93.7369 -6.69366 -1136.07 GPRESSAVG: 485400 810.197 -46.6105 94.2483 -52.7593 371.788 -3.24693 78.7229 -1.13557 -1131.33 ENERGY: 485400 6302.2687 12238.8111 5110.0579 242.7089 -113367.5226 998.0725 0.8324 0.0000 35283.3670 -53191.4042 309.1309 -88474.7712 -52998.3913 309.2797 -12562.7196 -517.5523 455580.0622 14.9094 16.8847 SMD 485500 -12.1183 -12.7735 4.30566 0 0 -262.816 PRESSURE: 485500 -11049 74.8905 77.1751 74.8905 -12162.5 -80.5903 72.413 -80.9698 -12558.9 GPRESSURE: 485500 952.459 -28.4794 221.119 42.2774 317.146 54.2588 286.84 -130.165 -660.884 PRESSAVG: 485500 798.653 -108.977 115.071 -108.977 271.759 -87.9168 109.333 -91.5159 -1033.66 GPRESSAVG: 485500 802.234 -109.599 113.321 -108.281 274.241 -83.674 107.005 -92.382 -1036.53 ENERGY: 485500 6407.2118 12348.2130 5022.2423 265.7084 -113591.1888 1301.2511 0.2936 0.0000 35105.6863 -53140.5823 307.5742 -88246.2686 -52959.4793 308.3724 -11923.4792 202.9073 455145.2890 12.2503 13.3153 SMD 485600 -12.0912 -12.5322 4.13241 0 0 -250.848 PRESSURE: 485600 -11761 -256.024 -0.538844 -256.024 -11616.7 38.6566 1.03572 39.8858 -13185.9 GPRESSURE: 485600 740.475 -225.407 -41.7145 -241.26 828.508 10.6596 47.0592 97.27 -1039.67 PRESSAVG: 485600 543.048 -111.065 36.0827 -111.065 445.082 -28.0497 36.8214 -25.2332 -1077.94 GPRESSAVG: 485600 550.818 -110.617 30.0261 -97.5573 450.165 -27.5175 52.7675 -24.8248 -1074.56 ENERGY: 485600 6400.1028 12219.3163 5093.3891 268.1255 -113598.3234 1256.9163 0.9111 0.0000 35185.7777 -53173.7846 308.2759 -88359.5623 -52988.9763 308.4690 -12187.8816 176.4362 455245.3112 -29.9370 -24.5264 SMD 485700 -12.1281 -13.0404 4.38168 0 0 -268.236 PRESSURE: 485700 -11544.1 -36.9549 203.041 -36.9549 -11766.9 -42.3657 211.3 -40.0577 -13510.9 GPRESSURE: 485700 801.469 21.5512 255.185 -106.344 612.665 50.6703 10.8651 24.5175 -1256.24 PRESSAVG: 485700 643.08 -78.4243 145.576 -78.4243 546.239 24.7967 149.427 26.8611 -1153.83 GPRESSAVG: 485700 633.962 -90.9455 141.13 -79.4874 545.67 37.8839 129.644 28.0679 -1155.01 ENERGY: 485700 6315.9468 12368.7309 5034.7507 245.7245 -113427.9548 1249.9413 0.4901 0.0000 35033.6818 -53178.6886 306.9433 -88212.3704 -53001.7976 308.1661 -12273.9614 52.6301 455925.2929 11.8297 8.2074 SMD 485800 -11.9597 -12.8648 4.57786 0 0 -281.936 PRESSURE: 485800 -11982.8 -246.831 382.467 -246.831 -12145.9 -279.894 396.64 -270.701 -13683.9 GPRESSURE: 485800 530.866 -444.513 148.773 -161.038 457.079 -224.915 255.618 -1.31612 -1516.42 PRESSAVG: 485800 712.321 -139.938 141.698 -139.938 595.284 0.28827 153.503 2.86045 -1251.31 GPRESSAVG: 485800 713.759 -132.777 140.537 -144.307 594.239 -16.7005 163.994 19.0536 -1257.27 ENERGY: 485800 6306.0696 12199.0050 5062.0001 263.2766 -113549.4561 1290.6331 0.7478 0.0000 35182.1916 -53245.5324 308.2445 -88427.7240 -53056.3202 307.7532 -12604.2278 -176.1594 456458.5305 18.7653 16.9102 SMD 485900 -12.125 -12.4617 4.3615 0 0 -266.973 PRESSURE: 485900 -11745.7 -103.115 112.533 -103.115 -11664.5 450.439 123.592 456.034 -14012.4 GPRESSURE: 485900 636.866 67.1348 -303.642 -9.7572 550.749 290.949 -291.861 403.808 -1552.8 PRESSAVG: 485900 663.385 -30.7789 58.6234 -30.7789 568.186 28.0424 69.5498 35.0161 -1219.63 GPRESSAVG: 485900 665.22 -31.3926 64.5752 -28.6303 560.041 34.7051 55.2371 20.7092 -1215.99 ENERGY: 485900 6371.0431 12223.8885 5113.3355 260.6190 -113374.0793 1131.1205 0.6119 0.0000 35098.8426 -53174.6182 307.5142 -88273.4607 -52981.0043 307.7540 -12474.2035 -121.7284 455958.3353 3.9810 3.0892 SMD 486000 -11.8883 -12.7629 4.47627 0 0 -275.016 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 486000 -11539.5 -8.95788 663.274 -8.95788 -11094.8 195.905 664.987 197.912 -13131.9 GPRESSURE: 486000 503.12 64.4774 329.401 -129.945 774.379 58.2164 242.279 257.21 -851.48 PRESSAVG: 486000 603.152 -114.257 106.855 -114.257 534.666 11.7385 112.627 12.8257 -1055.98 GPRESSAVG: 486000 592.556 -112.671 98.1504 -120.176 533.934 14.7142 119.034 11.2068 -1056.5 TIMING: 486000 CPU: 11288.6, 0.0234292/step Wall: 11288.6, 0.0234292/step, 35.8857 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 486000 6351.8567 12215.4992 5020.7386 233.1076 -113302.2417 1218.8073 0.3659 0.0000 35076.6015 -53185.2649 307.3194 -88261.8664 -53002.0997 307.9148 -11922.0757 142.0064 455868.9145 27.2806 23.3306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 486000 WRITING COORDINATES TO DCD FILE AT STEP 486000 WRITING COORDINATES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART VELOCITIES SMD 486100 -11.974 -13.1983 4.3962 0 0 -269.523 PRESSURE: 486100 -12029.5 -321.284 355.353 -321.284 -11666.5 208.467 359.198 204.202 -13166.9 GPRESSURE: 486100 171.793 -139.829 151.331 -41.9976 259.524 227.402 -24.8582 205.424 -1192.66 PRESSAVG: 486100 415.622 -16.0862 123.483 -16.0862 506.743 35.872 128.56 34.3537 -1003.46 GPRESSAVG: 486100 421.307 -14.7847 130.009 -21.3666 508.604 32.5667 126.978 31.98 -1007.69 ENERGY: 486100 6383.1239 12182.0187 5083.3877 247.6075 -113014.9434 823.1800 0.5347 0.0000 35151.0008 -53144.0901 307.9712 -88295.0909 -52959.1343 308.7029 -12287.6440 -253.7811 456456.9239 -27.0309 -25.9249 SMD 486200 -12.1035 -12.661 4.2002 0 0 -255.974 PRESSURE: 486200 -12032.1 -130.917 412.415 -130.917 -11418 -383.753 404.529 -382.206 -13382.1 GPRESSURE: 486200 220.486 -160.008 110.141 3.28454 433.954 -221.68 98.5193 -57.2642 -1224.51 PRESSAVG: 486200 538.2 -69.9911 56.2166 -69.9911 566.326 142.828 52.9855 141.367 -998.51 GPRESSAVG: 486200 539.679 -78.7581 47.4953 -62.249 576.206 143.94 71.0581 143.035 -994.526 ENERGY: 486200 6431.6855 12350.7309 5078.1624 244.3160 -113395.8403 1151.1927 1.2305 0.0000 34955.3023 -53183.2200 306.2566 -88138.5224 -53002.3365 308.3194 -12277.4363 -190.0226 455791.2670 35.3386 40.4529 SMD 486300 -11.9559 -12.8649 4.60679 0 0 -284.293 PRESSURE: 486300 -11717.6 12.8091 34.0002 12.8091 -11763.7 -199.609 21.3604 -189.954 -13507.9 GPRESSURE: 486300 587.609 44.6971 110.213 -4.80455 375.875 -113.088 -197.628 -29.4271 -1238.53 PRESSAVG: 486300 570.814 -78.0737 157.56 -78.0737 555.129 54.971 147.354 58.5974 -1115.17 GPRESSAVG: 486300 568.753 -73.9639 168.668 -69.7124 554.689 49.9447 135.566 64.858 -1117.67 ENERGY: 486300 6428.6118 12169.1691 5056.5596 244.8205 -113321.8322 1057.9983 0.9853 0.0000 35127.9372 -53235.7504 307.7691 -88363.6877 -53051.1782 308.0732 -12329.7137 -91.6824 455493.1943 3.5903 1.9258 SMD 486400 -11.8933 -13.1337 4.33501 0 0 -265.48 PRESSURE: 486400 -11389.2 -219.933 159.286 -219.933 -11463.3 11.8019 146.808 13.5956 -13435.6 GPRESSURE: 486400 916.96 -25.0314 40.5306 -280.013 757.123 43.5068 9.42581 185.102 -1018.62 PRESSAVG: 486400 693.51 -117.621 107.478 -117.621 462.006 90.5265 96.1784 97.0772 -1266.31 GPRESSAVG: 486400 693.875 -122.67 110.258 -131.227 453.85 92.1072 100.32 86.2628 -1262.15 ENERGY: 486400 6326.2549 12310.3119 5067.5651 246.6251 -113391.1241 1047.7939 0.9961 0.0000 35151.3721 -53240.2051 307.9745 -88391.5772 -53054.7320 308.8728 -12096.0201 218.4880 455060.5253 -36.9310 -38.1400 SMD 486500 -11.7879 -13.1634 4.20835 0 0 -256.749 PRESSURE: 486500 -12021.1 -346.51 459.169 -346.51 -11696.1 225.012 452.635 231.734 -13590.9 GPRESSURE: 486500 444.313 -201.551 222.074 -98.0162 446.607 306.738 471.704 225.818 -1293.82 PRESSAVG: 486500 670.5 -44.2595 179.858 -44.2595 495.319 99.9407 170.592 105.199 -1114.64 GPRESSAVG: 486500 674.274 -42.6961 172.865 -39.1996 491.271 107.101 165.894 106.107 -1117.21 ENERGY: 486500 6492.9977 12292.7212 5066.8864 251.9543 -113363.3974 1158.1154 0.5127 0.0000 34943.5224 -53156.6874 306.1534 -88100.2098 -52974.5784 309.0925 -12436.0126 -134.3014 454578.4381 17.0606 16.1120 SMD 486600 -11.7138 -13.1152 4.24289 0 0 -259.218 PRESSURE: 486600 -11890.3 -375.236 177.276 -375.236 -11976.4 10.8095 171.63 16.4485 -13230.2 GPRESSURE: 486600 614.883 -130.443 122.306 -247.254 364.306 69.1755 226.493 -163.798 -1160.29 PRESSAVG: 486600 724.213 -198.213 135.413 -198.213 409.802 -2.33075 127.273 5.08071 -1099.85 GPRESSAVG: 486600 724.462 -194.037 143.22 -190.984 415.63 -12.3738 136.174 6.59098 -1101.82 ENERGY: 486600 6454.1716 12189.5992 5067.4915 252.7351 -113345.5568 1168.1398 1.4816 0.0000 35080.0927 -53131.8452 307.3500 -88211.9379 -52946.1347 308.2580 -12365.6244 -60.3657 455568.0248 11.3874 12.7575 SMD 486700 -11.3782 -13.2285 4.42998 0 0 -272.287 PRESSURE: 486700 -11769.5 -198.17 175.289 -198.17 -11771.4 231.463 172.937 232.92 -13243.8 GPRESSURE: 486700 459.141 40.2005 85.3106 -66.1196 375.428 108.42 16.2114 273.88 -873.013 PRESSAVG: 486700 668.732 -142.592 35.5689 -142.592 483.975 108.829 34.7929 112.069 -1232.58 GPRESSAVG: 486700 660.082 -132.487 31.1672 -141.474 480.318 98.2873 28.4462 109.388 -1230.72 ENERGY: 486700 6317.8495 12273.2709 5036.0084 249.0834 -113055.5144 803.8612 1.4548 0.0000 35283.5773 -53090.4090 309.1328 -88373.9863 -52901.8755 308.3680 -12261.5782 -12.8147 455868.7693 -26.6235 -30.1073 SMD 486800 -11.6869 -12.7197 4.25181 0 0 -259.977 PRESSURE: 486800 -11470.4 -331.122 134.903 -331.122 -12058 148.543 138.405 147.332 -13330.7 GPRESSURE: 486800 718.141 -74.5311 146.407 -313.044 118.392 93.1469 137.227 140.83 -1423 PRESSAVG: 486800 612.862 -172.32 260.231 -172.32 453.477 63.0345 262.698 66.715 -1034.08 GPRESSAVG: 486800 609.461 -177.93 252.339 -186.524 449.857 73.4961 264.502 72.1007 -1030.15 ENERGY: 486800 6260.7835 12356.1876 5055.2058 266.3968 -113608.9676 1224.9859 1.1065 0.0000 35352.1520 -53092.1495 309.7336 -88444.3015 -52900.7693 309.7360 -12286.3694 -195.4905 454750.3564 10.7526 9.7241 SMD 486900 -11.3842 -12.6573 4.13899 0 0 -252.208 PRESSURE: 486900 -11175.8 -293.414 667.244 -293.414 -11781.8 -77.2645 670.267 -67.0435 -12928.9 GPRESSURE: 486900 901.954 -44.501 570.536 35.6358 401.952 -52.8617 673.656 1.9423 -1074.76 PRESSAVG: 486900 631.53 -67.2555 184.229 -67.2555 505.801 59.9076 188.062 63.4498 -1107.11 GPRESSAVG: 486900 627.979 -65.0938 190.204 -70.9327 505.722 59.5364 185.763 66.9822 -1106.95 ENERGY: 486900 6292.3688 12314.8587 5075.0783 243.1327 -113445.0526 1124.1398 0.7836 0.0000 35229.9689 -53164.7218 308.6631 -88394.6907 -52976.3158 308.3105 -11962.1769 76.3812 456300.3448 10.0737 8.9156 SMD 487000 -11.5549 -12.3888 4.73502 0 0 -293.689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 487000 -11194.8 -271.981 58.7785 -271.981 -11570.6 21.7481 68.9797 18.5471 -13243.7 GPRESSURE: 487000 1008.89 -176.981 -112.528 -185.301 603.25 93.6789 -40.754 240.917 -1342.98 PRESSAVG: 487000 638.78 -76.0305 241.96 -76.0305 525.744 42.6067 248.028 44.0681 -1196.06 GPRESSAVG: 487000 649.98 -80.6741 241.067 -67.1806 531.367 45.5857 247.904 45.3462 -1200.82 TIMING: 487000 CPU: 11312, 0.0234035/step Wall: 11312, 0.0234035/step, 35.8399 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 487000 6307.5553 12177.8119 5059.8061 243.8716 -113402.4653 1192.4348 0.9114 0.0000 35218.1156 -53201.9585 308.5592 -88420.0741 -53018.5354 308.7025 -12003.0354 89.7206 455982.3417 -10.5127 -6.4896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 487000 WRITING COORDINATES TO DCD FILE AT STEP 487000 WRITING COORDINATES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART VELOCITIES SMD 487100 -12.1659 -11.938 4.43283 0 0 -272.763 PRESSURE: 487100 -11698.9 -266.961 30.1854 -266.961 -11179.6 226.7 31.4268 234.601 -13572.7 GPRESSURE: 487100 581.896 -142.828 191.433 -126.045 590.667 123.281 22.6331 192.426 -1563.48 PRESSAVG: 487100 672.464 0.938974 156.222 0.938974 537.653 -30.3013 161.791 -27.892 -1132.81 GPRESSAVG: 487100 676.607 -3.90169 158.93 3.49092 534.526 -35.4653 155.894 -30.7139 -1135.45 ENERGY: 487100 6409.5113 12208.2510 5054.5768 247.2152 -113602.6265 1203.4462 0.8945 0.0000 35253.6767 -53225.0547 308.8708 -88478.7314 -53039.9098 308.5184 -12150.4067 -130.3045 455164.4221 25.7676 25.2262 SMD 487200 -12.4975 -12.3626 4.94258 0 0 -308.249 PRESSURE: 487200 -11231.9 183.662 173.25 183.662 -11742.9 303.602 170.694 314.381 -13327.5 GPRESSURE: 487200 877.692 119.569 110.736 211.862 464.941 329.671 155.738 171.891 -1036.96 PRESSAVG: 487200 738.614 -40.1089 233.515 -40.1089 499.768 120.404 234.461 132.286 -1241.73 GPRESSAVG: 487200 740.328 -41.9515 233.996 -43.1666 507.023 124.86 235.643 122.232 -1241.75 ENERGY: 487200 6326.3796 12122.3771 5066.0987 253.4691 -113010.9109 906.2007 0.9722 0.0000 35092.7992 -53242.6142 307.4613 -88335.4134 -53059.8388 308.1436 -12100.7659 101.8900 456422.0271 -1.1170 1.8665 SMD 487300 -12.3918 -13.0207 4.86764 0 0 -303.112 PRESSURE: 487300 -11816.5 -239.708 299.606 -239.708 -11821.8 -157.034 297.296 -149.539 -13672 GPRESSURE: 487300 405.41 -179.387 201.85 -183.592 673.791 -73.8001 243.273 -143.161 -1375.18 PRESSAVG: 487300 636.393 -31.9887 260.095 -31.9887 469.153 -3.34278 256.777 4.9183 -1144.5 GPRESSAVG: 487300 633.07 -29.8975 249.37 -31.8291 477.704 1.4136 252.675 5.88976 -1139.2 ENERGY: 487300 6377.8483 12251.8001 5066.2173 234.4011 -113651.8356 1264.7855 0.5662 0.0000 35189.7987 -53266.4183 308.3111 -88456.2170 -53085.1649 307.7115 -12436.7717 -98.6582 455881.2464 -12.9832 -9.4738 SMD 487400 -12.0189 -13.0723 4.42761 0 0 -272.608 PRESSURE: 487400 -12209.4 -164.869 255.054 -164.869 -11546.6 64.3396 252.952 69.1138 -13128.8 GPRESSURE: 487400 666.566 -359.202 66.6864 -51.9294 667.659 59.7742 75.0088 20.5814 -918.479 PRESSAVG: 487400 685.83 -61.6207 139.7 -61.6207 518.279 11.2219 135.409 16.8786 -1177.49 GPRESSAVG: 487400 686.903 -54.5859 140.874 -59.4085 506.098 14.6851 141.339 11.2598 -1177.27 ENERGY: 487400 6298.8592 12255.4768 5074.5015 241.7909 -113651.6077 1331.1024 0.3272 0.0000 35148.6476 -53300.9021 307.9506 -88449.5497 -53118.4544 308.9942 -12294.9394 138.5823 455452.0702 8.8730 5.2425 SMD 487500 -12.2526 -13.217 4.21021 0 0 -257.573 PRESSURE: 487500 -11666.1 200.382 23.1079 200.382 -11611 -298.222 19.6829 -302.464 -13686 GPRESSURE: 487500 745.548 -22.2963 32.7323 104.754 738.898 -11.9373 -33.1611 -98.3728 -1388.5 PRESSAVG: 487500 570.602 0.635843 170.985 0.635843 627.308 -14.4046 169.327 -13.9491 -1224.18 GPRESSAVG: 487500 565.789 1.8175 178.548 -4.57116 628.262 -13.1435 172.56 -8.46623 -1228.68 ENERGY: 487500 6270.3833 12217.2643 5010.5733 251.7831 -113372.5978 1171.6091 0.4587 0.0000 35139.1337 -53311.3922 307.8672 -88450.5259 -53118.8646 308.2223 -12321.0440 31.9833 455911.1721 -8.7551 -11.5420 SMD 487600 -12.6376 -13.5939 4.26275 0 0 -261.293 PRESSURE: 487600 -11715.3 197.166 134.29 197.166 -11849.4 -29.9466 132.676 -32.2328 -13342.3 GPRESSURE: 487600 729.811 14.8464 216.102 233.968 753.583 73.9301 80.6004 145.223 -1288.64 PRESSAVG: 487600 549.977 73.2065 190.683 73.2065 576.244 86.158 189.286 79.8249 -1031.29 GPRESSAVG: 487600 555.04 64.9842 186.428 70.1813 572.641 80.4992 187.716 83.1787 -1031.37 ENERGY: 487600 6285.7026 12152.7772 5054.9184 232.2504 -113585.8302 1284.0662 0.7953 0.0000 35227.6522 -53347.6679 308.6428 -88575.3201 -53162.7615 307.6973 -12302.3514 64.9179 454950.4010 31.6424 32.1035 SMD 487700 -12.8283 -13.5932 4.2822 0 0 -262.714 PRESSURE: 487700 -11319.4 34.9377 299.055 34.9377 -11012.6 -63.6241 299.428 -63.9239 -12959.2 GPRESSURE: 487700 1274.41 -77.1493 323.401 62.4969 1281.97 138.531 279.727 85.7725 -647.493 PRESSAVG: 487700 640.884 27.7303 140.266 27.7303 601.008 0.567992 138.082 -2.54155 -1330.55 GPRESSAVG: 487700 633.933 27.2804 145.912 32.1895 606.471 -3.06425 131.863 -9.09761 -1326.4 ENERGY: 487700 6379.0336 12099.1326 5035.2653 243.1326 -113900.5693 1620.9819 1.5775 0.0000 35148.8989 -53372.5470 307.9528 -88521.4459 -53194.5098 307.7416 -11763.7223 636.2962 454704.5087 -29.5535 -28.6652 SMD 487800 -12.9409 -13.4942 4.47749 0 0 -276.352 PRESSURE: 487800 -12322.6 261.071 305.924 261.071 -11636.9 -108.65 303.379 -102.558 -13387.4 GPRESSURE: 487800 73.1137 90.9121 182.942 165.032 425.999 -56.3108 245.16 25.4366 -1390.98 PRESSAVG: 487800 538.86 43.7191 135.83 43.7191 528.277 107.141 136.83 110.574 -1024.79 GPRESSAVG: 487800 545.035 49.155 135.313 43.7359 522.08 114.967 140.342 114.431 -1028.36 ENERGY: 487800 6374.2787 12210.7497 5084.0855 253.6161 -113475.3244 1306.1300 0.9109 0.0000 34902.3756 -53343.1779 305.7929 -88245.5536 -53158.9389 307.6574 -12448.9616 -297.2873 455885.8891 14.1157 12.9181 SMD 487900 -12.3564 -13.7233 4.49757 0 0 -277.816 PRESSURE: 487900 -12394.5 151.172 329.496 151.172 -12236.8 25.9603 335.183 37.1343 -13390.7 GPRESSURE: 487900 122.597 20.5806 292.678 118.979 159.573 9.43925 272.968 48.6933 -1285.52 PRESSAVG: 487900 634.715 130.918 180.235 130.918 594.332 -63.8591 180.743 -56.1057 -1233.88 GPRESSAVG: 487900 624.819 125.962 185.358 126.654 596.457 -66.0067 180.335 -57.6821 -1222.15 ENERGY: 487900 6509.4668 12179.7594 5003.4887 244.6761 -113704.5404 1233.1228 0.9249 0.0000 35144.0875 -53389.0142 307.9106 -88533.1017 -53210.7366 307.8131 -12674.0035 -334.4509 455992.6965 -1.6122 -0.2913 SMD 488000 -12.5744 -13.2606 4.45299 0 0 -274.789 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 488000 WRITING COORDINATES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART COORDINATES PRESSURE: 488000 -11591.7 -185.821 247.007 -185.821 -11373.3 164.752 254.494 179.097 -13445.7 GPRESSURE: 488000 626.084 8.64703 277.035 -136.538 682.503 41.4586 211.068 113.132 -1061.57 PRESSAVG: 488000 609.424 -52.3135 170.862 -52.3135 662.157 33.1841 176.328 44.6774 -1188.69 GPRESSAVG: 488000 608.051 -42.8851 166.111 -45.0885 667.878 28.2047 181.999 54.3743 -1192.79 TIMING: 488000 CPU: 11335.2, 0.0232398/step Wall: 11335.2, 0.0232398/step, 35.5827 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 488000 6338.0473 12346.0924 5058.5957 229.6692 -113645.9057 1191.5231 0.4122 0.0000 35029.8188 -53451.7470 306.9095 -88481.5658 -53269.7674 308.3570 -12136.9303 82.3393 455824.9415 27.6295 27.7138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 488000 WRITING VELOCITIES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART VELOCITIES SMD 488100 -12.8504 -13.5402 4.71186 0 0 -292.844 PRESSURE: 488100 -11740.9 -278.042 362.438 -278.042 -11224.5 -182.067 366.808 -171.555 -13769.9 GPRESSURE: 488100 469.752 -85.5525 152.782 -208.628 685.607 -153.345 203.309 20.1662 -1537.2 PRESSAVG: 488100 600.859 29.3053 172.073 29.3053 583.237 21.4174 177.519 35.3548 -1115.37 GPRESSAVG: 488100 603.183 19.4884 168.777 30.8804 579.714 28.0272 169.729 35.6282 -1123.58 ENERGY: 488100 6342.8142 12164.7815 5030.1874 244.5183 -113595.4372 1158.1168 0.7333 0.0000 35194.1799 -53460.1058 308.3495 -88654.2857 -53271.9777 308.1239 -12245.0881 -127.2788 454772.0278 22.9073 19.7709 SMD 488200 -12.7405 -13.4315 4.84538 0 0 -302.191 PRESSURE: 488200 -11789.4 -17.999 136.436 -17.999 -11686.6 -94.3214 144.432 -85.0989 -13940.2 GPRESSURE: 488200 539.623 89.6226 -29.9272 114.082 524.801 -32.0677 110.159 -2.52131 -1638.63 PRESSAVG: 488200 575.246 24.1298 196.368 24.1298 624.452 57.8018 204.385 72.7784 -1269.55 GPRESSAVG: 488200 579.468 23.9619 193.22 23.0279 625.685 59.5334 205.321 69.3763 -1260.45 ENERGY: 488200 6312.9822 12300.3197 5050.0988 251.8350 -113633.5391 1312.5879 0.5148 0.0000 34995.5481 -53409.6526 306.6092 -88405.2007 -53226.6874 309.3715 -12472.0679 -191.4029 455708.4981 -23.2823 -18.4330 LDB: ============= START OF LOAD BALANCING ============== 11384.2 LDB: ============== END OF LOAD BALANCING =============== 11384.2 SMD 488300 -12.3727 -13.7455 4.74618 0 0 -295.368 PRESSURE: 488300 -11560.3 284.881 174.164 284.881 -11246.4 -326.085 176.896 -324.648 -13581.6 GPRESSURE: 488300 797.811 6.68757 -6.49685 186.383 650.118 -153.799 117.122 -55.7061 -1217.08 PRESSAVG: 488300 481.059 11.9851 164.574 11.9851 704.337 85.7264 172.44 90.4183 -1191.72 GPRESSAVG: 488300 479.939 8.33647 170.42 19.1017 705.554 81.5449 169.75 83.745 -1190.42 ENERGY: 488300 6311.6018 12306.0939 5013.2534 269.7182 -113679.6965 1367.6730 0.5247 0.0000 34962.3937 -53448.4379 306.3187 -88410.8316 -53265.3574 307.2530 -12129.4624 76.9497 455542.2665 -2.1066 -1.6405 LDB: ============= START OF LOAD BALANCING ============== 11386.6 LDB: TIME 11386.6 LOAD: AVG 1.53968 MAX 1.59452 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25626 LDB: TIME 11386.6 LOAD: AVG 1.53968 MAX 1.59452 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25626 LDB: ============== END OF LOAD BALANCING =============== 11386.6 SMD 488400 -12.7652 -13.5121 4.7162 0 0 -293.355 PRESSURE: 488400 -11955.9 56.4743 224.823 56.4743 -11788.2 -309.111 222.267 -311.253 -13665.1 GPRESSURE: 488400 451.805 -110.51 -165.457 4.20889 430.938 -41.5794 75.0039 -165.445 -1502.75 PRESSAVG: 488400 559.489 54.6331 104.91 54.6331 688.702 75.1079 103.428 74.5662 -1174.42 GPRESSAVG: 488400 558.774 60.7494 111.903 42.119 680.666 75.0361 107.056 83.7135 -1179.62 ENERGY: 488400 6364.5761 12309.0749 5013.6537 262.1158 -113599.6918 1274.4088 1.3519 0.0000 34873.5627 -53500.9478 305.5405 -88374.5105 -53314.7090 307.2623 -12469.7195 -206.6683 456521.9118 24.5895 19.9407 SMD 488500 -12.6723 -13.6336 4.51167 0 0 -279.213 PRESSURE: 488500 -11427.2 -244.165 101.738 -244.165 -11253.1 -210.761 101.44 -207.909 -13160.2 GPRESSURE: 488500 1094.98 -267.068 -65.3292 -166.569 967.808 -50.0499 -2.25994 31.0782 -854.353 PRESSAVG: 488500 522.964 15.5326 167.275 15.5326 651.446 40.7219 165.6 42.0762 -1208.71 GPRESSAVG: 488500 528.683 16.7401 154.25 22.8736 655.896 35.9003 171.089 51.4762 -1214.12 ENERGY: 488500 6310.0066 12201.1332 5068.6858 263.3684 -113805.9256 1558.6005 0.8356 0.0000 34931.3899 -53471.9055 306.0471 -88403.2954 -53286.7213 307.3033 -11946.8337 402.8110 455598.8370 -11.4322 -9.8458 SMD 488600 -12.2876 -13.462 4.33245 0 0 -266.831 PRESSURE: 488600 -12008.1 -45.6087 222.092 -45.6087 -11545.3 76.5373 228.916 89.3178 -12869 GPRESSURE: 488600 467.659 -187.193 -30.2471 -89.9024 740.388 37.9543 106.421 130.602 -749.178 PRESSAVG: 488600 535.926 26.9456 116.775 26.9456 512.785 114.2 121.865 121.699 -1161.34 GPRESSAVG: 488600 533.621 16.4888 117.039 21.3865 519.702 114.05 117.648 118.707 -1159.55 ENERGY: 488600 6360.8517 12176.7283 4996.9712 238.9532 -113764.0565 1462.7875 0.7216 0.0000 35122.1556 -53404.8876 307.7185 -88527.0431 -53220.1137 307.4733 -12140.8191 152.9561 455382.3968 -37.5445 -35.4084 SMD 488700 -11.9313 -13.3826 4.28417 0 0 -263.546 PRESSURE: 488700 -12142.7 -210.601 839.311 -210.601 -12008.6 71.2435 846.9 89.8158 -13264.8 GPRESSURE: 488700 262.778 55.542 278.59 -69.5063 370.089 64.2881 430.629 213.096 -1291.36 PRESSAVG: 488700 586.026 -64.0909 149.819 -64.0909 543.199 172.421 156.718 189.797 -1064.08 GPRESSAVG: 488700 578.083 -59.5156 145.681 -55.6696 534.352 170.713 159.869 181.626 -1055.35 ENERGY: 488700 6476.7315 12266.1504 5064.9115 260.0807 -113459.1117 1092.1887 1.0571 0.0000 34996.8911 -53301.1006 306.6210 -88297.9917 -53124.2819 306.9801 -12472.0367 -219.4971 455103.2934 21.7158 19.0281 SMD 488800 -12.6321 -13.6786 4.25443 0 0 -261.549 PRESSURE: 488800 -12543.2 -292.608 288.726 -292.608 -12158 453.408 294.959 471.675 -13428 GPRESSURE: 488800 90.5478 -214.156 115.585 -238.94 264.831 416.043 166.924 638.686 -1384.23 PRESSAVG: 488800 665.686 -20.6622 289.95 -20.6622 454.491 155.85 298.336 172.888 -1113.05 GPRESSAVG: 488800 673.481 -15.3917 299.982 -34.8764 454.096 156.755 293.063 178.039 -1124.58 ENERGY: 488800 6381.4597 12215.9242 5071.5234 275.4257 -113229.2447 991.0599 1.1166 0.0000 35074.0621 -53218.6731 307.2971 -88292.7352 -53031.7418 308.7865 -12709.7458 -342.9510 456030.1936 2.3759 1.0001 SMD 488900 -12.5245 -14.0186 4.20123 0 0 -257.922 PRESSURE: 488900 -11565.9 131.558 467.167 131.558 -11763.6 264.093 472.689 281.683 -13188.8 GPRESSURE: 488900 732.766 19.7476 286.557 177.394 330.105 125.748 203.234 252.18 -936.358 PRESSAVG: 488900 610.274 13.0085 178.507 13.0085 506.443 70.0534 183.624 87.9655 -1143.57 GPRESSAVG: 488900 601.866 7.54328 173.238 26.1125 513.194 72.6834 179.248 79.7742 -1140.28 ENERGY: 488900 6423.3235 12161.4381 4982.4858 236.9611 -113417.7351 1193.7466 0.7005 0.0000 35164.0263 -53255.0532 308.0853 -88419.0795 -53078.2012 308.4054 -12172.7660 42.1711 456101.6180 -8.9521 -8.4066 SMD 489000 -12.7004 -13.6779 4.49979 0 0 -278.735 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 489000 -11074.1 336.486 621.081 336.486 -11908.7 186.589 624.811 201.649 -12817.1 GPRESSURE: 489000 1132.04 58.1365 239.585 -112.298 457.66 240.249 38.2484 121.918 -993.918 PRESSAVG: 489000 659.34 -9.08069 108.05 -9.08069 475.294 90.3514 110.489 106.073 -1112.09 GPRESSAVG: 489000 661.04 -2.87374 115.977 -9.66538 467.611 86.8214 109.279 106.709 -1112.92 TIMING: 489000 CPU: 11358.3, 0.0231247/step Wall: 11358.3, 0.0231247/step, 35.4 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 489000 6338.0176 12335.0101 5031.9576 264.1631 -113550.1782 1274.8622 0.3431 0.0000 35058.7443 -53247.0800 307.1629 -88305.8243 -53063.8536 307.9554 -11933.2857 198.5944 455303.0749 7.5157 5.2441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 489000 WRITING COORDINATES TO DCD FILE AT STEP 489000 WRITING COORDINATES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART VELOCITIES SMD 489100 -12.4842 -13.6366 4.50892 0 0 -279.439 PRESSURE: 489100 -11456.6 19.2804 512.545 19.2804 -11513.7 258.773 515.025 279.745 -13131.4 GPRESSURE: 489100 885.731 -121.96 360.531 -244.85 829.425 122.89 91.9684 102.388 -1122.97 PRESSAVG: 489100 550.137 -57.021 154.899 -57.021 479.625 82.1969 157.252 102.401 -1114.46 GPRESSAVG: 489100 559.238 -57.5287 158.279 -58.7868 476.337 81.1242 161.082 104.722 -1114.88 ENERGY: 489100 6392.9965 12271.0533 5051.8200 243.7948 -113666.0297 1323.2913 0.9909 0.0000 35116.0069 -53266.0762 307.6646 -88382.0830 -53083.6864 308.7294 -12033.8676 197.3955 455378.7247 -28.2312 -26.4354 SMD 489200 -11.8894 -13.4883 4.27252 0 0 -263.083 PRESSURE: 489200 -11614.9 -110.233 6.47819 -110.233 -11404.8 197.321 3.86009 209.714 -12971.8 GPRESSURE: 489200 624.287 -191.643 -36.6393 -275.412 763.517 -184.311 0.453608 143.54 -896.474 PRESSAVG: 489200 567.518 -74.765 71.7266 -74.765 498.174 138.654 72.4296 156.863 -1072.19 GPRESSAVG: 489200 559.976 -66.0883 65.1864 -79.2968 494.6 142.8 71.7999 151.656 -1069.72 ENERGY: 489200 6365.0589 12233.4970 4997.6945 252.6291 -113428.5244 1099.3838 0.9005 0.0000 35141.1868 -53338.1737 307.8852 -88479.3605 -53147.3626 308.6338 -11997.1561 163.7766 455150.4073 -2.1651 -5.0489 SMD 489300 -11.9869 -13.1278 4.27215 0 0 -263.127 PRESSURE: 489300 -11786.9 -234.515 153.54 -234.515 -11791.2 361.319 149.427 366.397 -13134.3 GPRESSURE: 489300 317.31 -177.943 -5.77442 -237.761 375.609 354.255 119.405 328.711 -1264.07 PRESSAVG: 489300 577.599 -106.105 48.2065 -106.105 580.211 113.035 45.1954 123.029 -1118.25 GPRESSAVG: 489300 577.488 -113.49 49.7271 -98.6272 592.045 120.962 44.2291 127.036 -1120.84 ENERGY: 489300 6417.0129 12263.8922 5002.8183 239.2144 -113275.4192 998.5902 0.3669 0.0000 34974.6235 -53378.9009 306.4259 -88353.5244 -53196.8669 308.3024 -12237.4728 -190.3849 454079.9440 13.1867 16.2306 SMD 489400 -11.9787 -13.146 4.64368 0 0 -289.01 PRESSURE: 489400 -11747 -168.886 188.896 -168.886 -11233.6 155.471 183.862 157.431 -12863.4 GPRESSURE: 489400 474.818 62.4746 114.266 -81.3757 773.67 134.657 232.954 44.6624 -929.114 PRESSAVG: 489400 547.869 -23.6146 76.8308 -23.6146 558.765 82.5753 72.7317 82.6601 -1182.05 GPRESSAVG: 489400 560.35 -26.9326 77.1629 -22.5171 549.08 79.8311 83.6888 83.614 -1177.39 ENERGY: 489400 6374.7972 12293.3319 5029.9274 239.9391 -113715.1363 1408.3627 0.6058 0.0000 35010.6566 -53357.5156 306.7416 -88368.1723 -53183.3176 308.1587 -11948.0201 106.4580 454514.9154 -25.1395 -22.6532 SMD 489500 -12.0247 -13.5556 4.64034 0 0 -288.848 PRESSURE: 489500 -11560.1 51.8788 233.531 51.8788 -11834.3 184.558 236.498 194.66 -13286.7 GPRESSURE: 489500 690.808 245.48 194.282 181.945 301.249 176.084 120.727 155.461 -1156.48 PRESSAVG: 489500 518.356 -18.0247 100.859 -18.0247 604.914 182.999 101.258 188.466 -1057.01 GPRESSAVG: 489500 514.824 -14.7987 98.003 -23.0698 609.46 180.172 99.3822 178.311 -1059.86 ENERGY: 489500 6420.6043 12227.3710 4997.6217 241.3118 -113638.6502 1223.2598 0.4268 0.0000 35180.8823 -53347.1726 308.2330 -88528.0549 -53166.7815 308.1787 -12227.0273 -54.8071 455799.6152 22.0854 21.4730 SMD 489600 -11.9945 -13.8837 4.49672 0 0 -278.939 PRESSURE: 489600 -11765.8 -106.565 46.5102 -106.565 -11593.7 29.8847 54.1038 38.9244 -13356.2 GPRESSURE: 489600 624.464 120.527 -31.6675 75.2243 652.303 49.3324 150.866 -11.928 -1175.61 PRESSAVG: 489600 593.114 14.3625 129.919 14.3625 545.636 92.7337 134.079 100.295 -1093.01 GPRESSAVG: 489600 591.506 6.87462 130.33 8.47308 547.523 94.5345 134.063 116.915 -1093.09 ENERGY: 489600 6436.0421 12155.9871 5045.2638 259.0692 -113574.6284 1237.1923 0.3772 0.0000 35133.2902 -53307.4064 307.8160 -88440.6966 -53127.4647 308.3961 -12238.5570 33.7193 456892.8074 15.2480 15.3127 SMD 489700 -12.5695 -13.9467 5.03034 0 0 -316.083 PRESSURE: 489700 -11435 -253.109 398.359 -253.109 -11714.7 -97.9043 419.189 -97.3884 -13826.6 GPRESSURE: 489700 742.19 -50.9388 214.668 -179.686 461.037 -124.379 410.978 -19.6971 -1704.09 PRESSAVG: 489700 627.629 45.2505 79.487 45.2505 709.104 64.4085 94.9875 72.5367 -1249.18 GPRESSAVG: 489700 624.9 35.0193 78.3499 44.9168 711.187 61.9121 81.2085 70.1396 -1247.72 ENERGY: 489700 6333.9207 12333.8865 4964.9961 246.4077 -113545.3859 1134.4079 1.6067 0.0000 35265.6381 -53264.5222 308.9756 -88530.1603 -53082.5012 309.4217 -12325.4177 -166.9554 457553.8625 29.1845 29.4570 SMD 489800 -12.172 -13.4909 5.02027 0 0 -315.453 PRESSURE: 489800 -11618.7 -243.932 -159.847 -243.932 -10953.4 6.28344 -149.809 13.3071 -13388.2 GPRESSURE: 489800 699.997 -2.24536 -180.271 -196.278 915.921 188.075 182.583 80.6918 -984.982 PRESSAVG: 489800 562.998 -53.3226 67.8508 -53.3226 762.247 5.4362 82.3928 6.44142 -1284.81 GPRESSAVG: 489800 568.107 -33.6402 69.0473 -45.5712 762.305 6.15543 86.5705 5.0022 -1283.82 ENERGY: 489800 6389.1595 12261.2885 4983.4618 241.8573 -113723.3712 1376.1796 0.8499 0.0000 35196.3218 -53274.2528 308.3683 -88470.5746 -53096.0235 308.6835 -11986.7826 210.3121 455786.2843 13.4796 15.5310 SMD 489900 -11.9687 -13.2441 4.79526 0 0 -299.89 PRESSURE: 489900 -12030.2 100.524 174.78 100.524 -11251.9 8.35546 184.788 16.0369 -14022.7 GPRESSURE: 489900 413.335 -18.0789 290.887 136.24 728.98 133.003 175.215 -10.6409 -1702.98 PRESSAVG: 489900 614.439 -8.26618 19.5612 -8.26618 748.027 46.9496 29.8833 55.8384 -1331.48 GPRESSAVG: 489900 613.683 -9.09879 10.925 -16.1409 745.833 49.7685 40.1636 53.1166 -1336.25 ENERGY: 489900 6369.3231 12271.6677 5038.4919 242.4895 -113462.7027 1209.9881 0.2648 0.0000 35099.8511 -53230.6264 307.5231 -88330.4775 -53047.0054 308.3910 -12434.9675 -186.8880 457148.8600 10.3289 7.7536 SMDTITLE: TS CURRENT_POSITION FORCE SMD 490000 -12.1963 -13.3401 4.51563 0 0 -280.53 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 490000 -11678.2 -168.318 240.631 -168.318 -11885 159.496 254.061 173.024 -13523.8 GPRESSURE: 490000 617.777 89.7512 129.677 -99.8061 421.697 231.007 168.894 141.474 -1543.87 PRESSAVG: 490000 639.218 -55.2925 93.7883 -55.2925 639.492 87.5386 106.382 100.384 -1304.85 GPRESSAVG: 490000 634.72 -63.4264 101.012 -49.5196 643.909 82.816 99.4194 102.999 -1307.47 TIMING: 490000 CPU: 11381.5, 0.0231856/step Wall: 11381.5, 0.0231856/step, 35.4868 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 6389.1605 12211.5556 5030.6493 250.9661 -113492.2095 1263.9337 0.6167 0.0000 35123.0504 -53222.2773 307.7263 -88345.3277 -53045.3628 308.1917 -12362.3128 -168.1312 457197.3910 -8.7142 -9.6151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES SMD 490100 -12.127 -13.5924 4.78268 0 0 -299.155 PRESSURE: 490100 -11663.3 -173.346 108.212 -173.346 -11304.8 131.739 130.375 141.487 -13488.6 GPRESSURE: 490100 512.297 -173.783 57.8617 -250.379 981.41 135.423 249.982 5.71945 -1370.58 PRESSAVG: 490100 558.091 4.73255 40.6846 4.73255 611.527 51.4744 59.1622 61.6708 -1232.8 GPRESSAVG: 490100 554.297 18.1745 45.2337 -0.752232 613.165 60.2027 60.0867 53.768 -1229.25 ENERGY: 490100 6326.1101 12269.4076 5069.6161 234.6577 -113513.7596 1179.0480 1.3718 0.0000 35123.0207 -53310.5277 307.7261 -88433.5484 -53128.4456 308.0872 -12152.2371 41.0431 457020.0672 -21.0618 -20.5975 SMD 490200 -11.9902 -13.2969 4.65325 0 0 -290.231 PRESSURE: 490200 -11797 -117.58 519.197 -117.58 -11224.5 18.5602 541.085 23.8723 -13382.8 GPRESSURE: 490200 564.054 -178.751 476.304 -223.742 685.465 23.9697 419.44 -67.1382 -1286.37 PRESSAVG: 490200 584.095 35.1568 121.681 35.1568 678.72 22.0923 143.135 26.3722 -1237.56 GPRESSAVG: 490200 583.304 23.8697 125.02 36.9627 670.642 17.7264 144.038 20.4037 -1234.61 ENERGY: 490200 6300.8490 12275.0570 5040.6332 235.9257 -113393.8235 1093.3482 1.4771 0.0000 35067.4882 -53379.0450 307.2395 -88446.5332 -53199.3756 307.6945 -12134.7678 -12.2838 456781.7588 8.4176 6.4450 SMD 490300 -12.0254 -13.2691 4.94593 0 0 -310.636 PRESSURE: 490300 -12051.8 181.95 245.491 181.95 -11432.4 -196.58 252.908 -193.312 -13282.1 GPRESSURE: 490300 275.056 -4.93433 254.03 8.28339 302.375 -224.703 -20.796 -169.877 -1331.08 PRESSAVG: 490300 563.912 3.52591 108.085 3.52591 720.674 45.0948 124.954 47.3584 -1269.7 GPRESSAVG: 490300 565.01 3.13136 103.212 0.988942 714.874 37.6328 126.457 67.3464 -1264.01 ENERGY: 490300 6326.4975 12187.3267 5018.2581 232.3919 -113311.3113 1070.2145 1.8411 0.0000 35137.3770 -53337.4043 307.8518 -88474.7814 -53151.6460 307.7092 -12255.4529 -251.2154 458040.4776 4.9619 5.2928 SMD 490400 -11.3786 -12.9444 4.90951 0 0 -308.175 PRESSURE: 490400 -11813.1 -118.479 144.192 -118.479 -11681.2 -48.8703 146.154 -32.2058 -13198.7 GPRESSURE: 490400 401.791 -79.1811 135.483 -38.9248 628.448 3.81658 149.721 -72.725 -918.559 PRESSAVG: 490400 444.927 -73.9833 -8.73184 -73.9833 675.837 138.9 -2.89717 148.719 -1201.27 GPRESSAVG: 490400 446.317 -75.7072 -4.17873 -67.0371 691.36 143.378 7.78033 139.31 -1206.89 ENERGY: 490400 6341.2497 12317.8523 4988.3945 239.1037 -113670.7383 1342.6015 1.8328 0.0000 35119.8987 -53319.8050 307.6987 -88439.7037 -53133.7703 307.6932 -12230.9744 37.2268 457450.8993 -26.8337 -23.0696 SMD 490500 -11.2218 -12.7399 4.6406 0 0 -289.561 PRESSURE: 490500 -11822.1 -7.27371 120.884 -7.27371 -11728.9 142.164 125.204 158.44 -13717.4 GPRESSURE: 490500 679.88 31.2943 56.5538 39.9206 701.012 71.1456 75.5578 198.08 -1171.9 PRESSAVG: 490500 562.349 -131.1 43.0448 -131.1 752.507 138.421 45.8091 153.962 -1335.62 GPRESSAVG: 490500 562.208 -120.673 40.3383 -129.178 750.981 131.206 39.372 155.904 -1337.5 ENERGY: 490500 6403.2774 12210.7601 5072.4118 239.9212 -113709.4924 1319.5949 0.6941 0.0000 35152.2067 -53310.6262 307.9818 -88462.8329 -53122.3765 308.5501 -12422.8131 69.6643 456465.7960 -6.9203 -8.1044 SMD 490600 -11.5957 -13.0067 4.53756 0 0 -282.471 PRESSURE: 490600 -12566.5 -466.578 -0.559117 -466.578 -12019.4 622.413 4.53873 633.266 -14079.6 GPRESSURE: 490600 -255.326 -276.23 206.889 -338.595 85.5941 343.689 126.975 484.538 -1811.83 PRESSAVG: 490600 567.812 -214.997 3.97974 -214.997 613.247 229.338 9.17422 244.238 -1212.04 GPRESSAVG: 490600 566.639 -220.459 3.69505 -219.096 609.386 241.279 3.05842 237.027 -1215.22 ENERGY: 490600 6428.8014 12174.7357 5047.7044 233.8934 -113220.8748 983.0143 0.4031 0.0000 34976.9953 -53375.3272 306.4467 -88352.3225 -53192.6797 308.1401 -12888.4872 -660.5195 457575.9298 -10.3274 -13.0643 SMD 490700 -12.4136 -13.0773 4.76852 0 0 -298.587 PRESSURE: 490700 -11927 -266.973 -61.9628 -266.973 -11347.9 314.835 -59.5167 320.88 -13741 GPRESSURE: 490700 322.332 -148.706 131.002 -308.882 503.465 49.5326 203.094 3.50099 -1314.91 PRESSAVG: 490700 611.272 -184.958 80.7399 -184.958 659.161 111.22 84.2083 118.511 -1255.78 GPRESSAVG: 490700 609.354 -189.302 91.2097 -180.801 647.09 109.242 81.7607 120.689 -1258.41 ENERGY: 490700 6347.4035 12224.0843 5034.9693 251.5540 -113431.7938 1179.0966 0.2542 0.0000 35050.8119 -53343.6200 307.0934 -88394.4319 -53161.2481 307.4978 -12338.6412 -163.0385 456443.7218 4.8851 -0.6567 SMD 490800 -12.0596 -13.0486 4.53239 0 0 -282.251 PRESSURE: 490800 -11543.3 -347.731 353.845 -347.731 -11093.5 249.157 364.737 257.859 -13820.6 GPRESSURE: 490800 554.831 -335.279 270.339 -314.151 396.125 139.265 367.341 69.0728 -1585.07 PRESSAVG: 490800 705.066 -200.017 77.6586 -200.017 620.203 129.77 82.5517 135.145 -1290.42 GPRESSAVG: 490800 705.786 -194.936 68.8807 -206.641 628.967 130.537 87.015 141.935 -1288.95 ENERGY: 490800 6293.0758 12182.4908 5029.6930 234.9091 -113443.9019 1229.8819 0.9755 0.0000 35199.1337 -53273.7420 308.3929 -88472.8758 -53081.9003 308.1182 -12152.5060 -211.3726 456023.9731 11.6148 15.2689 SMD 490900 -12.1628 -12.8841 4.5585 0 0 -284.135 PRESSURE: 490900 -10985.3 -125.531 6.45238 -125.531 -10563.7 -142.298 17.3854 -144.314 -13542.2 GPRESSURE: 490900 1060.01 -259.21 -120.512 -351.704 1098.63 68.5279 79.658 -139.744 -1232.57 PRESSAVG: 490900 551.931 -153.747 144.213 -153.747 630.536 100.01 155.136 101.969 -1241.47 GPRESSAVG: 490900 554.246 -150.054 150.657 -147.86 639.08 105.296 143.785 102.268 -1235.24 ENERGY: 490900 6311.4298 12204.1641 5003.2450 236.4501 -113349.8260 1393.9382 0.3685 0.0000 34896.9047 -53303.3256 305.7450 -88200.2302 -53118.0499 307.6396 -11697.0799 308.6911 455264.5402 -19.6685 -13.9700 SMD 491000 -12.2659 -13.3539 4.82823 0 0 -302.944 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 491000 -11807.3 9.71565 -10.7369 9.71565 -11418.4 85.999 7.04481 91.6946 -13636.8 GPRESSURE: 491000 523.862 -76.9404 50.8198 -66.8622 544.188 395.72 86.2972 140.111 -1655.57 PRESSAVG: 491000 677.538 -211.687 106.822 -211.687 662.526 136.099 120.019 137.146 -1257.9 GPRESSAVG: 491000 684.382 -214.132 99.1886 -213.512 659.271 126.723 137.788 123.937 -1258.1 TIMING: 491000 CPU: 11404.8, 0.0232474/step Wall: 11404.8, 0.0232474/step, 35.5749 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 491000 6255.1348 12069.8804 5132.4373 259.1515 -113445.3179 1244.0379 0.8314 0.0000 35173.4937 -53310.3508 308.1683 -88483.8445 -53121.8568 307.3107 -12287.5226 -195.8413 456907.7974 27.3881 28.5182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 491000 WRITING COORDINATES TO DCD FILE AT STEP 491000 WRITING COORDINATES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART VELOCITIES SMD 491100 -12.1948 -13.152 5.08636 0 0 -320.949 PRESSURE: 491100 -12045.6 -273.894 64.1922 -273.894 -11409.2 -238.512 83.2489 -233.849 -13634.2 GPRESSURE: 491100 425.857 -125.762 19.4952 -179.173 862.995 33.1334 10.7217 -13.5926 -1366.02 PRESSAVG: 491100 665.106 -263.589 -31.738 -263.589 630.028 148.406 -15.7734 152.915 -1202.31 GPRESSAVG: 491100 657.487 -270.432 -32.913 -252.907 631.322 150.474 -18.7898 156.012 -1199.53 ENERGY: 491100 6385.8884 12176.5136 5086.1839 257.0812 -113814.8509 1414.3411 1.4643 0.0000 35162.7952 -53330.5831 308.0745 -88493.3783 -53152.2376 307.7280 -12362.9907 -25.7212 455580.5216 30.9412 29.7586 SMD 491200 -12.3059 -13.0653 5.28138 0 0 -334.568 PRESSURE: 491200 -11674.2 -423.128 -123.544 -423.128 -11448.5 -53.8658 -106.887 -58.8155 -13300.1 GPRESSURE: 491200 896.879 -238.051 -66.269 -107.749 825.903 108.754 18.8432 49.9191 -921.932 PRESSAVG: 491200 643.184 -110.459 5.3786 -110.459 658.941 138.516 23.9378 136.056 -1348.51 GPRESSAVG: 491200 643.565 -107.651 1.99235 -120.279 654.27 131.946 15.5565 143.578 -1344.34 ENERGY: 491200 6275.7431 12228.3069 5045.4416 252.0581 -113522.9021 1306.4691 1.4732 0.0000 35162.3454 -53251.0646 308.0706 -88413.4100 -53060.7548 307.9951 -12140.9459 266.9499 455252.8113 -15.4628 -15.5023 SMD 491300 -11.9866 -13.2304 4.79869 0 0 -301.1 PRESSURE: 491300 -11436.5 -550.651 314.548 -550.651 -11232 -160.186 335.739 -161.87 -13817.6 GPRESSURE: 491300 821.375 -357.275 285.562 -47.3232 776.129 -93.8709 229.659 -258.668 -1362.32 PRESSAVG: 491300 711.573 -196.542 72.7427 -196.542 672.512 49.868 94.2233 47.181 -1339.04 GPRESSAVG: 491300 709.046 -200.403 88.8469 -198.901 679.157 52.8263 89.526 48.4991 -1353.96 ENERGY: 491300 6290.5464 12155.9780 5047.1770 271.4233 -113623.5271 1462.5136 1.5587 0.0000 35184.3087 -53210.0214 308.2630 -88394.3302 -53025.6443 307.7601 -12162.0291 78.3952 456590.7129 15.0138 11.4149 SMD 491400 -12.0373 -13.3023 4.99076 0 0 -314.515 PRESSURE: 491400 -11500.8 -331.263 525.376 -331.263 -11645.1 58.4723 552.195 72.5739 -13789.9 GPRESSURE: 491400 631.758 -170.921 152.519 -229.148 549.826 -123.9 307.819 60.7675 -1554.18 PRESSAVG: 491400 671.617 -202.051 158.652 -202.051 694.581 14.855 182.605 21.2329 -1367.37 GPRESSAVG: 491400 674.083 -199.935 141.977 -208.816 686.136 16.0026 191.739 25.8175 -1356.04 ENERGY: 491400 6287.4799 12068.7501 5045.5323 246.8347 -113271.7164 1053.1330 2.0357 0.0000 35284.4208 -53283.5299 309.1402 -88567.9507 -53096.3481 308.1278 -12311.9232 -124.1976 456845.1973 -0.3906 1.3941 SMD 491500 -12.1277 -13.2191 4.77366 0 0 -299.501 PRESSURE: 491500 -11729.1 -440.994 -34.5099 -440.994 -11466.8 120.94 -19.2701 132.875 -13582.6 GPRESSURE: 491500 534.821 -290.091 32.43 -445.432 549.963 228.35 -55.3187 215.654 -1460.54 PRESSAVG: 491500 580.056 -121.922 25.1906 -121.922 706.735 80.3329 47.6749 93.4018 -1288.35 GPRESSAVG: 491500 589.327 -118.466 43.0596 -119.306 707.315 82.5703 39.0499 88.9882 -1286.74 ENERGY: 491500 6356.5173 12169.3046 5039.7559 236.8867 -113461.5156 1371.2182 1.1679 0.0000 34913.9661 -53372.6989 305.8945 -88286.6651 -53188.7581 307.3141 -12259.4964 -125.2534 457001.8938 -0.5181 3.2989 SMD 491600 -11.9524 -13.1591 4.47256 0 0 -278.65 PRESSURE: 491600 -11488.6 273.6 -55.5846 273.6 -11606.4 332.024 -49.4239 336.35 -13584.9 GPRESSURE: 491600 522.484 47.4672 -122.687 -11.3747 373.714 287.969 -67.9347 424.92 -1515.21 PRESSAVG: 491600 564.095 -131.727 21.545 -131.727 603.544 148.023 31.6347 160.286 -1158.68 GPRESSAVG: 491600 557.198 -134.722 5.29853 -133.872 608.623 146.208 46.9331 157.06 -1159.17 ENERGY: 491600 6409.7243 12148.3636 5030.5548 245.7593 -113282.0420 1165.3685 0.8000 0.0000 35031.1204 -53250.3510 306.9209 -88281.4715 -53074.3896 307.8955 -12226.6446 -206.3384 457545.7622 2.9864 2.2183 SMD 491700 -11.8566 -13.562 4.51562 0 0 -281.711 PRESSURE: 491700 -11711.7 255.177 398.358 255.177 -11902.9 304.334 403.138 297.447 -13163.8 GPRESSURE: 491700 558.02 36.3882 221.348 -13.9445 564.094 168.196 203.973 53.7163 -1174.69 PRESSAVG: 491700 630.335 -70.0817 116.517 -70.0817 560.983 35.7214 122.622 37.5256 -1209.69 GPRESSAVG: 491700 627.314 -68.7121 117.4 -70.2415 558.856 39.6097 115.929 41.9027 -1210.31 ENERGY: 491700 6283.3417 12151.3256 5065.6241 245.0795 -113393.5693 1310.9481 0.5754 0.0000 35118.9966 -53217.6783 307.6908 -88336.6749 -53027.2666 308.1951 -12259.4805 -17.5245 457837.9985 -6.1236 -8.0470 SMD 491800 -12.0226 -13.0867 4.51874 0 0 -281.997 PRESSURE: 491800 -11531.5 33.4759 503.567 33.4759 -12047.5 48.9935 511.95 46.4653 -13741 GPRESSURE: 491800 494.935 -73.2568 198.265 53.7177 303.761 239.567 305.837 165.86 -1698.22 PRESSAVG: 491800 657.127 -93.9803 72.64 -93.9803 524.035 78.6007 78.0648 74.5986 -1155.22 GPRESSAVG: 491800 659.296 -84.5013 69.8837 -95.6922 521.097 81.148 74.3776 64.2087 -1155.89 ENERGY: 491800 6356.7728 12249.0552 5013.6537 244.3017 -113305.4139 1153.5268 0.4269 0.0000 35079.4640 -53208.2127 307.3444 -88287.6767 -53034.3333 307.5778 -12439.9902 -299.8400 457956.0734 8.6465 8.1684 SMD 491900 -11.8786 -13.0887 4.31401 0 0 -267.843 PRESSURE: 491900 -10898.8 177.675 259.314 177.675 -11436.5 -270.365 265.71 -259.209 -12646.4 GPRESSURE: 491900 1294.41 44.1548 -47.1158 99.7988 1042.46 -230.98 136.717 -171.773 -659.861 PRESSAVG: 491900 631.993 -47.4014 88.1594 -47.4014 542.892 -30.8921 93.6604 -29.6145 -1143.99 GPRESSAVG: 491900 633.652 -54.8573 86.5896 -37.7003 547.976 -38.0691 99.0405 -31.3717 -1145.63 ENERGY: 491900 6293.8327 12113.9961 5068.0623 256.5331 -113482.7940 1545.8828 0.6620 0.0000 35049.1642 -53154.6608 307.0790 -88203.8250 -52981.1984 307.7142 -11660.5831 559.0019 457203.9519 10.2970 11.9986 SMD 492000 -11.6772 -12.6896 4.72435 0 0 -296.422 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 492000 -11576.7 -63.8629 -25.9531 -63.8629 -11187 -35.6058 -31.3758 -20.3818 -13443.2 GPRESSURE: 492000 658.692 8.6187 -64.8674 78.3588 1088.04 11.0752 -156.054 -116.382 -1074.57 PRESSAVG: 492000 695.075 -30.5319 78.3524 -30.5319 542.968 -95.0999 82.2485 -81.5791 -1257.74 GPRESSAVG: 492000 696.404 -23.2083 90.1164 -37.8893 541.648 -87.884 81.8847 -73.0473 -1264.01 TIMING: 492000 CPU: 11428.1, 0.023308/step Wall: 11428.1, 0.023308/step, 35.6612 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 492000 6256.8062 12095.6948 5012.3657 237.7731 -113209.3717 1271.1440 0.6061 0.0000 35120.7242 -53214.2576 307.7059 -88334.9818 -53018.7526 307.5125 -12068.9584 224.0529 457205.5949 -6.5673 -8.6519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 492000 WRITING COORDINATES TO DCD FILE AT STEP 492000 WRITING COORDINATES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART VELOCITIES SMD 492100 -11.8229 -12.9379 4.3505 0 0 -270.517 PRESSURE: 492100 -11698.1 -249.42 45.456 -249.42 -11798.1 115.374 48.4503 127.374 -13687.3 GPRESSURE: 492100 352.219 -172.658 -59.051 -185.738 525.332 3.83737 69.6728 -71.8753 -1480.03 PRESSAVG: 492100 668.132 4.93614 80.4952 4.93614 549.28 9.03867 79.5814 23.8561 -1229.04 GPRESSAVG: 492100 670.705 0.725128 78.3942 3.90326 540.875 3.9788 84.4975 19.8342 -1225.12 ENERGY: 492100 6231.6108 12174.4404 5048.0555 243.2632 -113396.2530 1239.3371 0.3077 0.0000 35153.4639 -53305.7744 307.9928 -88459.2382 -53120.9716 307.4410 -12394.5014 -200.8265 456453.8781 -3.8763 -4.5146 SMD 492200 -12.2591 -13.755 4.28315 0 0 -265.907 PRESSURE: 492200 -11573.8 443.081 64.8396 443.081 -11685 364.366 82.1141 374.891 -13501.3 GPRESSURE: 492200 536.75 205.9 -0.0455876 92.2617 721.514 235.413 -14.7576 135.387 -1475.27 PRESSAVG: 492200 603.966 -16.5329 -41.7316 -16.5329 562.686 -25.2841 -32.4639 -17.0454 -1127.67 GPRESSAVG: 492200 603.38 -22.7581 -42.18 -13.4418 572.963 -25.3055 -39.6941 -13.0281 -1132.62 ENERGY: 492200 6340.3238 12259.1617 5091.2950 242.4912 -113388.9168 1204.9392 1.3886 0.0000 34974.8212 -53274.4963 306.4276 -88249.3175 -53092.9833 307.7798 -12253.3430 -72.3344 456759.0544 12.9926 14.5735 LDB: ============= START OF LOAD BALANCING ============== 11477.2 LDB: ============== END OF LOAD BALANCING =============== 11477.2 SMD 492300 -12.5644 -13.8409 4.45306 0 0 -277.781 PRESSURE: 492300 -11445.7 -233.606 -138.061 -233.606 -12031.2 70.8557 -129.239 76.3428 -12695.3 GPRESSURE: 492300 619.48 -154.225 -115.401 -130.492 304.373 -50.755 -47.5522 -74.8621 -793.62 PRESSAVG: 492300 764.663 59.8579 12.7628 59.8579 411.538 124.944 25.8315 128.945 -1168.03 GPRESSAVG: 492300 764.288 63.2662 17.5 65.1741 413.009 118.514 27.3191 135.236 -1167.39 ENERGY: 492300 6335.7875 12053.8033 5140.0296 250.6789 -113298.0129 1272.2727 0.4435 0.0000 34854.1345 -53390.8628 305.3702 -88244.9973 -53206.0478 307.3629 -12057.3659 43.4110 457232.5976 2.7233 3.3013 LDB: ============= START OF LOAD BALANCING ============== 11479.5 LDB: TIME 11479.5 LOAD: AVG 1.53844 MAX 1.58901 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25628 LDB: TIME 11479.5 LOAD: AVG 1.53844 MAX 1.58901 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25628 LDB: ============== END OF LOAD BALANCING =============== 11479.5 SMD 492400 -12.6459 -13.4239 4.48903 0 0 -280.35 PRESSURE: 492400 -11234.5 250.88 -99.8501 250.88 -11485.3 160.319 -93.5255 160.761 -13311.7 GPRESSURE: 492400 758.933 160.036 -162.922 -56.4466 569.356 22.2642 35.8555 229.541 -1167.73 PRESSAVG: 492400 614.951 69.1854 -13.478 69.1854 429.447 -19.2523 -5.03039 -16.1993 -1216.98 GPRESSAVG: 492400 610.854 61.1824 -28.6253 62.3686 429.044 -17.0174 -1.94775 -20.4289 -1213.06 ENERGY: 492400 6368.5932 12190.1030 5063.3727 238.1169 -113660.5853 1507.7636 0.3562 0.0000 35033.8653 -53258.4144 306.9449 -88292.2797 -53076.7775 306.9901 -12010.4994 53.5182 456443.9702 -57.5289 -57.7192 SMD 492500 -12.0447 -13.1425 4.47392 0 0 -279.369 PRESSURE: 492500 -10983.4 296.509 -249.745 296.509 -11690.2 73.0688 -247.411 74.0664 -12819.6 GPRESSURE: 492500 972.688 171.961 -335.613 158.336 641.96 167.212 -335.434 65.4652 -910.274 PRESSAVG: 492500 724.199 83.1646 -20.9395 83.1646 394.987 81.7626 -19.7784 80.2274 -1117.93 GPRESSAVG: 492500 735.606 80.8434 -16.8825 81.3651 394.559 97.6743 -24.8126 75.3267 -1119.44 ENERGY: 492500 6383.9011 12223.2071 5090.6874 262.8465 -113403.7003 1206.2087 0.3106 0.0000 34962.4069 -53274.1318 306.3189 -88236.5387 -53089.0599 308.0012 -11831.0744 234.7913 456123.9490 0.4179 3.5751 SMD 492600 -11.7466 -12.9828 4.43864 0 0 -276.988 PRESSURE: 492600 -12534.2 -90.5107 11.5851 -90.5107 -12336.1 24.2243 3.37305 21.3563 -13744.7 GPRESSURE: 492600 76.1187 -107.704 71.2016 -286.545 192.371 -71.0633 77.0501 -167.581 -1408.01 PRESSAVG: 492600 685.07 -16.0442 2.00762 -16.0442 406.546 73.3473 -4.25413 69.9885 -1047.97 GPRESSAVG: 492600 677.718 -17.846 0.812171 -7.26479 412.808 69.784 -9.20284 72.2041 -1043.7 ENERGY: 492600 6388.2017 12187.5959 5094.8013 248.7165 -113513.6696 1169.6331 0.8291 0.0000 35207.5743 -53216.3179 308.4669 -88423.8922 -53033.2324 308.4764 -12871.6864 -379.8389 455255.6362 14.5478 15.6081 SMD 492700 -11.9652 -12.7187 4.46762 0 0 -279.071 PRESSURE: 492700 -11813.7 -90.1663 91.124 -90.1663 -11875 194.901 81.928 188.029 -12880.9 GPRESSURE: 492700 779.42 -14.6734 263.072 -282.339 699.603 120.823 80.5176 -24.4162 -594.352 PRESSAVG: 492700 514.995 -32.5469 107.102 -32.5469 519.549 -19.0661 99.7533 -22.6981 -1060.14 GPRESSAVG: 492700 522.712 -23.9788 97.5863 -32.3905 514.133 -23.9994 107.836 -14.1367 -1067.32 ENERGY: 492700 6417.7057 12263.1016 5051.5300 264.9480 -113451.9284 1197.3547 0.9027 0.0000 35107.8171 -53148.5686 307.5929 -88256.3857 -52963.7130 308.7212 -12189.8615 294.8902 455343.2455 -8.5334 -10.1580 SMD 492800 -12.0907 -12.9889 4.66569 0 0 -292.902 PRESSURE: 492800 -11766.5 3.18435 -145.907 3.18435 -12547.2 147.556 -136.545 137.185 -13498.3 GPRESSURE: 492800 289.818 35.7649 100.799 -235.829 200.765 87.1877 -113.203 152.63 -1263.6 PRESSAVG: 492800 697.898 -55.6802 110.496 -55.6802 375.394 88.8976 111.364 79.1574 -1054.91 GPRESSAVG: 492800 686.57 -64.401 122.275 -67.1966 364.9 87.3114 125.682 67.7216 -1048.88 ENERGY: 492800 6334.8671 12302.8700 5040.7772 262.6295 -113178.7150 923.9632 1.2077 0.0000 35057.5177 -53254.8825 307.1522 -88312.4002 -53068.6680 308.3623 -12604.0269 -257.6707 455848.0141 6.1270 0.8645 SMD 492900 -11.8412 -13.2467 4.4553 0 0 -278.354 PRESSURE: 492900 -11255.9 -291.855 279.429 -291.855 -11885.8 533.004 276.052 540.617 -13208.7 GPRESSURE: 492900 1013.43 -247.087 322.922 -210.142 539.573 320.723 342.509 349.513 -1210.58 PRESSAVG: 492900 605.217 -63.2877 93.406 -63.2877 528.667 133.154 92.1511 131.303 -1147.44 GPRESSAVG: 492900 591.281 -56.5144 96.2003 -59.3676 533.559 126.459 83.0414 149.194 -1149.27 ENERGY: 492900 6341.4517 12185.8339 5060.8274 253.2569 -113656.5986 1377.4294 1.4109 0.0000 35162.5872 -53273.8013 308.0727 -88436.3885 -53088.2173 308.5343 -12116.7745 114.1409 455705.9211 -4.5194 -8.1436 SMD 493000 -12.0005 -12.9048 4.63547 0 0 -290.941 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 493000 -11381.5 111.049 337.79 111.049 -11283.3 11.9453 333.094 17.6788 -12991.8 GPRESSURE: 493000 808.004 25.2618 121.29 -55.4115 767.528 -61.8069 52.5163 -107.106 -998.709 PRESSAVG: 493000 644.592 -123.607 134.342 -123.607 491.434 66.2829 129.653 74.2385 -1161.68 GPRESSAVG: 493000 651.242 -119.044 132.688 -114.301 488.042 73.1108 130.136 51.7258 -1162.29 TIMING: 493000 CPU: 11451.4, 0.0232888/step Wall: 11451.4, 0.0232888/step, 35.6254 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 493000 6261.0462 12276.7385 5046.6299 248.5917 -113286.0266 1130.0425 0.5245 0.0000 35049.4305 -53273.0228 307.0813 -88322.4532 -53088.2252 307.8129 -11885.5423 192.2744 456145.2783 -8.5525 -7.6689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 493000 WRITING COORDINATES TO DCD FILE AT STEP 493000 WRITING COORDINATES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART VELOCITIES SMD 493100 -12.3639 -12.7977 4.95469 0 0 -313.19 PRESSURE: 493100 -11303.7 -360.669 377.806 -360.669 -11735.3 59.7533 386.1 60.2139 -13525.3 GPRESSURE: 493100 325.025 -483.355 334.564 -243.255 110.983 114.103 206.753 72.3672 -1722.22 PRESSAVG: 493100 677.714 -5.41062 100.443 -5.41062 486.159 93.8053 100.838 96.1632 -1141.41 GPRESSAVG: 493100 681.159 0.0714576 100.585 -6.22892 477.599 87.0762 88.7143 111.86 -1142.16 ENERGY: 493100 6326.1399 12216.3122 5043.9714 245.2158 -113226.1715 1002.5474 0.8113 0.0000 35086.1902 -53304.9833 307.4034 -88391.1735 -53113.5575 307.8352 -12188.1189 -428.7386 456809.1194 7.4863 5.5315 SMD 493200 -12.1787 -13.1097 4.7646 0 0 -300.052 PRESSURE: 493200 -11082.3 -101.511 -20.9623 -101.511 -11522.3 3.44027 -18.3677 6.35153 -13340.3 GPRESSURE: 493200 635.527 -223.961 18.4617 -111.076 317.812 147.155 -61.1585 143.963 -1173.64 PRESSAVG: 493200 559.896 -51.2891 88.7065 -51.2891 451.409 103.931 93.5009 107.337 -1116.2 GPRESSAVG: 493200 565.346 -55.3643 94.2651 -50.5117 461.709 104.299 104.504 104.191 -1113.71 ENERGY: 493200 6465.6663 12308.9222 5012.6509 243.8912 -113318.7542 1194.4176 0.3705 0.0000 34819.0373 -53273.7982 305.0627 -88092.8355 -53100.4831 308.3859 -11981.6515 -73.4332 456444.8730 -34.9654 -28.8852 SMD 493300 -12.4977 -13.1751 4.39825 0 0 -274.668 PRESSURE: 493300 -11098.3 310.701 153.014 310.701 -11907.7 -284.486 155.951 -279.439 -13422.3 GPRESSURE: 493300 1127.68 91.9667 -108.758 220.208 264.933 -42.3037 -53.9586 -201.955 -1164.9 PRESSAVG: 493300 608.269 -54.8589 154.077 -54.8589 496.32 96.5175 153.066 102.074 -1100.67 GPRESSAVG: 493300 616.509 -48.3774 147.108 -67.5175 496.606 98.5492 151.909 101.67 -1094.7 ENERGY: 493300 6353.7912 12170.2446 5046.7033 242.6619 -113479.3573 1279.3713 0.6477 0.0000 35120.9450 -53264.9923 307.7079 -88385.9373 -53085.4429 307.9448 -12142.7427 75.9015 455993.6238 1.3059 6.1382 SMD 493400 -12.4579 -12.769 4.58732 0 0 -287.874 PRESSURE: 493400 -11566.2 192.16 117.337 192.16 -12409.4 182.459 116.779 175.9 -13914.2 GPRESSURE: 493400 701.522 -8.89678 22.0629 157.411 -14.2709 279.853 114.262 35.0376 -1857.57 PRESSAVG: 493400 606.902 -27.2311 149.675 -27.2311 483.321 100.395 150.027 95.8903 -1139.51 GPRESSAVG: 493400 601.682 -31.3438 154.823 -16.5176 481.562 101.419 142.971 89.0114 -1150.36 ENERGY: 493400 6447.2989 12261.7094 5087.8362 251.6084 -113228.7885 964.1628 0.4527 0.0000 34921.7364 -53293.9835 305.9625 -88215.7199 -53103.6496 308.5130 -12629.9162 -390.1058 456362.5102 -16.4293 -22.3707 SMD 493500 -11.8094 -12.6936 4.6687 0 0 -293.597 PRESSURE: 493500 -11856.7 207.661 258.136 207.661 -11391.3 141.959 259.335 137.777 -13651 GPRESSURE: 493500 657.137 124.527 159.814 -8.62269 761.029 -7.86434 223.78 48.3473 -1381.77 PRESSAVG: 493500 650.959 10.9847 41.3311 10.9847 485.346 111.988 41.0382 105.023 -1157.54 GPRESSAVG: 493500 651.698 8.87155 33.931 7.35584 493.944 105.044 37.3974 111.084 -1162.37 ENERGY: 493500 6479.2735 12070.8008 5123.3238 248.7106 -113529.7101 1230.5801 0.5475 0.0000 35098.2875 -53278.1862 307.5094 -88376.4737 -53096.0443 307.7677 -12299.6579 12.1318 454719.9935 -7.0769 -5.5762 SMD 493600 -12.1791 -12.928 4.54161 0 0 -284.837 PRESSURE: 493600 -11900.3 184.055 -48.0376 184.055 -11675.8 93.0381 -52.493 96.5891 -13683.3 GPRESSURE: 493600 416.723 123.483 -13.9401 90.6561 118.7 10.0699 84.5918 -74.9666 -1651.92 PRESSAVG: 493600 745.732 -50.9038 44.6861 -50.9038 513.153 -69.542 45.6855 -70.1905 -1264.74 GPRESSAVG: 493600 747.742 -55.482 61.9008 -52.5509 506.139 -64.0318 59.5221 -77.8633 -1257.17 ENERGY: 493600 6462.7988 12094.1026 5051.7570 245.3872 -113528.5183 1171.6898 0.3428 0.0000 35229.0606 -53273.3795 308.6551 -88502.4400 -53091.8925 308.4355 -12419.8076 -372.1648 455086.4562 -1.9520 -1.0976 SMD 493700 -12.6315 -13.2491 4.40089 0 0 -275.129 PRESSURE: 493700 -11849.4 -87.9525 222.632 -87.9525 -11828.7 644.354 220.338 647.234 -13440.2 GPRESSURE: 493700 418.803 85.4319 245.772 -61.346 285.452 470.938 84.7847 427.571 -1380.97 PRESSAVG: 493700 744.628 -66.837 31.6112 -66.837 533.063 58.7679 25.4694 63.9221 -1211.94 GPRESSAVG: 493700 732.583 -69.0132 15.1639 -54.2956 526.846 62.7547 22.9639 57.5991 -1197.68 ENERGY: 493700 6354.1441 12243.4629 5023.0905 240.7900 -113518.9357 1195.1095 0.2539 0.0000 35149.6904 -53312.3944 307.9597 -88462.0848 -53126.1377 308.2816 -12372.7442 -225.5718 454920.4426 21.9179 20.5840 SMD 493800 -12.165 -13.2773 4.57887 0 0 -287.565 PRESSURE: 493800 -11579.9 -161.872 23.9499 -161.872 -11818.7 195.988 33.7486 195.892 -13044.1 GPRESSURE: 493800 920.017 -93.9174 -12.4262 -61.1589 380.194 105.956 -93.9433 108.496 -1131.71 PRESSAVG: 493800 656.962 -13.7668 77.4426 -13.7668 577.945 101.301 80.3083 98.4458 -1261.75 GPRESSAVG: 493800 664.742 -17.9411 85.8379 -19.1514 589.755 102.138 79.2864 103.305 -1271.84 ENERGY: 493800 6384.6921 12288.0617 5044.0376 227.5034 -113593.6831 1267.0846 0.3450 0.0000 34987.2781 -53394.6806 306.5368 -88381.9587 -53212.7369 308.0777 -12147.5222 56.1686 454530.8746 -8.9465 -5.7815 SMD 493900 -12.6111 -13.0731 4.75139 0 0 -299.62 PRESSURE: 493900 -11726.1 -347.74 -27.0657 -347.74 -11451.6 315.351 -11.7301 317.835 -13833.7 GPRESSURE: 493900 468.141 -349.314 119.66 -477.464 450.243 329.726 146.426 168.223 -1692.94 PRESSAVG: 493900 709.508 -52.0033 36.1096 -52.0033 580.257 104.921 50.0376 102.402 -1361.23 GPRESSAVG: 493900 707.596 -44.8316 23.0746 -66.212 583.115 108.643 56.5767 108.108 -1354.29 ENERGY: 493900 6460.7023 12122.8378 5036.8003 245.0040 -113082.4248 964.2976 0.5699 0.0000 34834.5922 -53417.6208 305.1990 -88252.2130 -53241.5825 307.6863 -12337.1413 -258.1851 455770.1263 -23.8224 -21.1942 SMD 494000 -12.8688 -13.1207 4.67572 0 0 -294.432 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 494000 -11499.1 178.997 -23.0184 178.997 -11202.1 103.999 -20.0256 113.72 -13489.5 GPRESSURE: 494000 901.741 61.5875 169.9 28.289 861.361 98.8762 0.706527 173.549 -1194.97 PRESSAVG: 494000 701.861 -123.787 77.4817 -123.787 668.468 -25.3143 84.6622 -18.4576 -1268.59 GPRESSAVG: 494000 707.182 -127.848 92.6196 -122.384 663.886 -40.1007 71.232 -12.1938 -1273.24 TIMING: 494000 CPU: 11474.6, 0.0231799/step Wall: 11474.6, 0.0231799/step, 35.4524 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 494000 6366.9182 12238.1072 5046.1668 268.3369 -113618.0128 1416.1714 0.6100 0.0000 34817.0299 -53464.6723 305.0452 -88281.7022 -53280.0460 307.1651 -12063.5669 189.3758 454790.4674 33.9131 32.6104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 494000 WRITING COORDINATES TO DCD FILE AT STEP 494000 WRITING COORDINATES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART VELOCITIES SMD 494100 -12.5545 -13.5226 4.89517 0 0 -309.749 PRESSURE: 494100 -11684.2 214.197 -25.1046 214.197 -11918.3 -85.4206 -17.2434 -88.0916 -13441.2 GPRESSURE: 494100 684.999 228.59 37.2739 131.032 672.312 -6.91527 251.766 -13.1452 -1037.26 PRESSAVG: 494100 780.492 27.7144 -4.18444 27.7144 504.041 -15.5059 2.18407 -10.8727 -1250.59 GPRESSAVG: 494100 775.254 30.0006 -5.85665 33.4252 507.226 -6.66769 18.3562 -15.4539 -1251.27 ENERGY: 494100 6338.2429 12149.9645 4998.2875 253.3763 -113457.5969 1354.6640 0.9142 0.0000 35092.0640 -53270.0836 307.4548 -88362.1476 -53087.1088 307.8037 -12347.9051 106.6827 454848.3501 11.3131 10.4023 SMD 494200 -12.6678 -13.2923 4.53872 0 0 -285.053 PRESSURE: 494200 -11393 -92.4836 126.168 -92.4836 -11761.6 -175.716 127.307 -185.08 -13578 GPRESSURE: 494200 611.69 -72.3204 -121.723 19.8571 493.237 -289.819 168.031 -180.972 -1270.12 PRESSAVG: 494200 793.818 -14.5937 -114.913 -14.5937 552.33 16.4686 -112.088 12.9307 -1271.81 GPRESSAVG: 494200 794.898 -14.8434 -108.225 -15.6629 553.828 22.6944 -126.906 4.1979 -1280.84 ENERGY: 494200 6359.3391 12247.0174 5031.4763 250.6287 -113470.9631 1264.8536 0.5822 0.0000 35016.5082 -53300.5574 306.7929 -88317.0656 -53117.0788 308.0694 -12244.2187 -55.0631 456524.5247 24.7794 22.6292 SMD 494300 -12.6642 -13.3096 4.457 0 0 -279.444 PRESSURE: 494300 -10839 -364.721 339.724 -364.721 -11548.6 202.043 349.455 183.532 -13071.7 GPRESSURE: 494300 958.029 -145.259 186.704 -167.219 558.205 65.3562 219.821 8.13188 -965.399 PRESSAVG: 494300 611.128 25.832 38.2548 25.832 560.633 -1.05336 42.1144 -15.1433 -1189.1 GPRESSAVG: 494300 610.258 27.9838 27.3322 19.6629 550.596 -8.40923 56.0536 -4.49862 -1188.24 ENERGY: 494300 6337.8324 12241.4781 5015.3397 239.4814 -113352.7351 1335.7522 1.3430 0.0000 34848.1083 -53333.4000 305.3175 -88181.5083 -53153.4708 308.0266 -11819.7351 183.6118 456872.4287 -5.7781 -9.1279 SMD 494400 -12.151 -13.0277 4.95568 0 0 -314.162 PRESSURE: 494400 -11384.8 177.607 10.1198 177.607 -11379 93.3647 9.67945 87.4566 -12914.1 GPRESSURE: 494400 539.749 -54.6045 -11.4687 165.334 823.692 71.2344 -131.993 -32.446 -713.82 PRESSAVG: 494400 740.517 9.55449 63.0539 9.55449 518.443 63.3507 68.2867 53.4338 -1226.45 GPRESSAVG: 494400 746.3 3.62793 70.5788 14.2894 521.037 66.8987 57.249 48.5476 -1218.11 ENERGY: 494400 6371.7928 12186.6848 5025.6687 258.7383 -113564.5749 1315.6121 1.0543 0.0000 35047.4305 -53357.5934 307.0638 -88405.0239 -53173.1205 307.5528 -11892.6411 216.5403 455911.0592 10.8370 16.4076 SMD 494500 -12.5213 -12.5968 5.24941 0 0 -334.639 PRESSURE: 494500 -11469.5 195.52 174.626 195.52 -11891.4 -124.269 174.001 -118.62 -13829.4 GPRESSURE: 494500 684.215 28.942 64.9559 98.4362 177.727 -32.7426 195.757 -30.3721 -1318.33 PRESSAVG: 494500 718.901 94.4848 116.029 94.4848 456.065 77.1547 116.137 78.0915 -1197.8 GPRESSAVG: 494500 715.082 104.41 107.971 85.8557 458.222 76.5982 133.059 85.5652 -1191.27 ENERGY: 494500 6400.1689 12083.4800 5063.0007 237.8119 -113626.8952 1200.6926 0.4607 0.0000 35287.2103 -53354.0702 309.1646 -88641.2804 -53166.2371 308.6000 -12396.7716 -152.1289 457100.0759 -7.6104 -5.9886 SMD 494600 -12.2701 -12.4453 5.0262 0 0 -319.201 PRESSURE: 494600 -11520.4 -70.4101 219.965 -70.4101 -12253.5 150.263 221.907 159.107 -13123.8 GPRESSURE: 494600 652.718 -77.9774 174.098 142.331 189.182 39.0179 110.782 84.2461 -767.321 PRESSAVG: 494600 582.74 83.6664 75.7297 83.6664 456.873 58.2986 76.0052 65.7449 -1128.34 GPRESSAVG: 494600 593.064 69.5845 72.5965 98.1137 459.516 63.9023 71.8058 61.1632 -1135.21 ENERGY: 494600 6362.5090 12240.3094 5047.9725 232.4760 -113629.4897 1380.1209 0.7340 0.0000 35035.1376 -53330.2302 306.9561 -88365.3678 -53152.1042 307.3978 -12299.2327 24.8597 456152.7320 -29.5773 -27.5436 SMD 494700 -11.7514 -12.7563 4.49911 0 0 -282.648 PRESSURE: 494700 -11181.5 -1.09371 275.707 -1.09371 -11285.2 -83.2843 280.009 -80.0942 -13348.2 GPRESSURE: 494700 817.103 -100.719 178.873 35.4494 764.167 106.427 180.337 39.3308 -1164.69 PRESSAVG: 494700 623.151 -26.9 74.7827 -26.9 488.66 -18.7259 78.1793 -13.3879 -1051.45 GPRESSAVG: 494700 608.313 -22.6605 82.5035 -32.1286 488.707 -27.7527 77.6729 -5.27568 -1047.58 ENERGY: 494700 6428.8449 12244.7184 5042.5768 247.4045 -113625.2761 1507.0363 0.1043 0.0000 34841.6262 -53312.9647 305.2607 -88154.5910 -53140.2666 307.3461 -11938.3237 138.8584 456548.4697 20.1216 16.4792 SMD 494800 -11.8812 -12.7799 4.72276 0 0 -298.257 PRESSURE: 494800 -11292.1 82.694 63.5387 82.694 -12111 -48.7605 62.9683 -51.9605 -13637.3 GPRESSURE: 494800 959.031 -28.964 213.568 59.6971 233.362 -3.19384 62.5538 -23.1573 -1300.97 PRESSAVG: 494800 708.625 -41.1948 241.911 -41.1948 521.076 48.5979 243.372 47.2067 -1214.65 GPRESSAVG: 494800 715.41 -31.6365 233.788 -47.3935 519.716 54.7742 236.91 42.5964 -1221.34 ENERGY: 494800 6382.1469 12156.8769 5065.7631 249.4594 -113830.4484 1576.5188 0.1730 0.0000 35132.7351 -53266.7752 307.8112 -88399.5103 -53085.3954 307.9401 -12346.8281 -36.1914 456213.5322 5.0185 4.5957 SMD 494900 -11.7652 -12.449 4.72775 0 0 -298.673 PRESSURE: 494900 -11209.5 -157.596 -206.528 -157.596 -11471.5 -224.026 -209.819 -215.916 -13492.3 GPRESSURE: 494900 1305.46 -23.884 -115.834 -127.565 902.473 -208.107 -191.456 -83.4969 -1146.46 PRESSAVG: 494900 819.049 -36.9287 84.9505 -36.9287 458.775 -58.9809 86.7784 -59.8973 -1201.69 GPRESSAVG: 494900 815.942 -38.4198 87.698 -36.9411 458.938 -59.0448 78.6188 -64.0873 -1198.36 ENERGY: 494900 6351.0209 12302.1008 5036.7337 254.9023 -113922.6579 1646.6400 0.2125 0.0000 35104.0231 -53227.0246 307.5596 -88331.0477 -53042.2265 308.8767 -12057.7868 353.8261 457140.7647 25.3792 25.5083 SMD 495000 -11.773 -12.4458 4.85653 0 0 -307.69 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 495000 -11438.8 -105.643 267.098 -105.643 -11791.9 -302.559 269.275 -298.445 -13168 GPRESSURE: 495000 949.259 -89.8754 253.15 -124.653 409.891 -105.181 315.696 -149.187 -1345.85 PRESSAVG: 495000 771.921 -28.6563 68.3836 -28.6563 528.141 -121.285 66.6402 -112.893 -1229.36 GPRESSAVG: 495000 775.811 -35.9928 68.667 -18.8172 521.423 -114.549 75.698 -109.752 -1228.88 TIMING: 495000 CPU: 11497.8, 0.0232102/step Wall: 11497.8, 0.0232103/step, 35.4923 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 495000 6339.0553 12169.9432 5002.7441 236.2689 -113695.6302 1406.7366 0.2872 0.0000 35324.0797 -53216.5153 309.4876 -88540.5950 -53035.3093 308.6523 -12132.9249 4.4335 457401.9725 23.5656 22.7836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 WRITING COORDINATES TO DCD FILE AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES SMD 495100 -12.1224 -12.42 4.94333 0 0 -313.79 PRESSURE: 495100 -11028.4 153.928 160.698 153.928 -11516.4 66.594 164.913 62.6272 -13334.8 GPRESSURE: 495100 872.017 -17.4092 51.9265 101.573 431.64 7.58434 -137.408 -143.943 -1488.75 PRESSAVG: 495100 666.935 17.5077 145.082 17.5077 490.312 -47.4547 147.352 -48.1917 -1230.21 GPRESSAVG: 495100 654.905 14.8843 141.59 10.2032 493.71 -58.3527 138.841 -41.7901 -1230.72 ENERGY: 495100 6313.1275 12150.0935 5002.5351 227.3573 -113257.3519 1123.2189 0.1700 0.0000 35262.0932 -53178.7565 308.9445 -88440.8497 -52987.3769 308.1395 -11959.8527 -61.6974 457616.0778 -24.3202 -27.3689 SMD 495200 -12.1417 -13.0642 5.15609 0 0 -328.642 PRESSURE: 495200 -12027.1 -111.788 -296.063 -111.788 -11153.8 -136.639 -287.475 -147.084 -13278.3 GPRESSURE: 495200 735.255 20.7659 61.6813 -79.031 761.242 106.923 -136.857 40.4983 -1123.2 PRESSAVG: 495200 625.594 -18.5381 93.8352 -18.5381 517.331 14.555 98.8314 8.54152 -1175.45 GPRESSAVG: 495200 635.398 -11.6854 113.499 -18.5519 521.222 13.8896 106.407 10.5057 -1178.54 ENERGY: 495200 6472.6355 12318.1654 5035.2679 265.1802 -113598.1581 1399.1399 0.6071 0.0000 35020.2514 -53086.9108 306.8257 -88107.1622 -52902.1020 308.1985 -12153.0506 124.4327 457019.9578 -10.8421 -7.3069 SMD 495300 -11.8129 -13.0846 4.82075 0 0 -305.413 PRESSURE: 495300 -12300.7 112.96 24.2686 112.96 -11761.2 -144.857 39.1885 -145.957 -13745.3 GPRESSURE: 495300 14.5713 13.0216 230.71 183.713 250.969 2.21159 146.68 97.7628 -1554.02 PRESSAVG: 495300 656.771 -45.4914 67.8452 -45.4914 587.955 -15.401 80.1408 -20.8252 -1161.26 GPRESSAVG: 495300 661.273 -52.737 55.3776 -42.5396 578.199 1.50061 76.022 -25.8115 -1155.84 ENERGY: 495300 6533.5465 12225.3104 5048.2105 241.0181 -113591.0324 1396.3831 0.7759 0.0000 35071.5111 -53074.2766 307.2748 -88145.7877 -52886.8063 309.3095 -12602.3800 -429.4937 457579.5766 27.8233 27.8774 SMD 495400 -12.0931 -13.4074 4.8457 0 0 -307.215 PRESSURE: 495400 -11467.4 -489.048 -121.206 -489.048 -10978.7 -192.03 -122.518 -183.774 -12671.9 GPRESSURE: 495400 761.16 -232.186 131.988 -220.79 1266.67 6.37376 -97.4585 -13.0164 -691.835 PRESSAVG: 495400 532.207 19.1965 104.44 19.1965 644.848 -86.5916 113.15 -82.1465 -1284.78 GPRESSAVG: 495400 527.879 27.2262 93.759 20.5744 658.913 -88.1782 110.274 -94.246 -1281.39 ENERGY: 495400 6415.2274 12191.9426 5042.0253 248.8816 -113671.9894 1540.8024 1.5328 0.0000 35172.8379 -53058.7394 308.1625 -88231.5773 -52881.0498 308.3981 -11705.9738 445.3324 456443.9692 -35.9095 -31.5313 SMD 495500 -12.0776 -13.4878 4.80065 0 0 -304.155 PRESSURE: 495500 -11583 -379.586 41.3489 -379.586 -12150.1 -280.199 39.2374 -283.87 -13711.1 GPRESSURE: 495500 752.23 -199.907 -23.3422 -351.105 29.1461 176.53 53.7739 32.2141 -1412.43 PRESSAVG: 495500 621.906 -52.3087 94.9076 -52.3087 595.376 76.3295 94.1819 78.6148 -1246.34 GPRESSAVG: 495500 623.449 -45.8247 99.5662 -52.6181 591.516 67.1753 98.2795 76.6882 -1248.82 ENERGY: 495500 6369.4234 12256.4158 5048.4897 224.3037 -113321.7256 1166.8060 1.0079 0.0000 35236.6945 -53018.5847 308.7220 -88255.2792 -52840.4254 308.9702 -12481.4053 -210.3515 457324.6344 -9.6848 -11.2841 SMD 495600 -11.795 -13.4339 4.36588 0 0 -274.017 PRESSURE: 495600 -11271.4 -362.594 74.5071 -362.594 -11372 -222.439 73.4669 -220.516 -13999.1 GPRESSURE: 495600 925.75 -258.815 -188.756 -178.514 667.791 -95.1155 -6.8804 -122.501 -1685.24 PRESSAVG: 495600 724.196 -135.639 29.6724 -135.639 662.096 -35.6596 28.4961 -36.4618 -1417.99 GPRESSAVG: 495600 724.953 -136.116 28.9783 -136.717 650.765 -40.442 36.9139 -27.2408 -1422.41 ENERGY: 495600 6332.7625 12338.8579 5070.7715 243.7393 -113294.0344 1272.0601 0.9376 0.0000 35071.3530 -52963.5525 307.2734 -88034.9056 -52778.8417 308.6660 -12214.1972 -30.5674 456840.5770 -10.5677 -15.5654 SMD 495700 -12.3069 -13.2517 5.03979 0 0 -320.909 PRESSURE: 495700 -10856.3 -269.277 -45.4783 -269.277 -11485.8 48.0611 -44.0975 51.0268 -13265.5 GPRESSURE: 495700 1017 13.0565 -75.8723 -85.734 771.799 -49.638 -189.698 79.1695 -1206.45 PRESSAVG: 495700 739.172 -105.499 16.406 -105.499 603.863 -7.26235 16.7398 -6.43744 -1370.88 GPRESSAVG: 495700 732.606 -114.649 16.4222 -95.6547 610.324 -2.76565 9.19893 -10.51 -1368.2 ENERGY: 495700 6391.6270 12426.4548 5068.6787 247.7981 -113692.4751 1434.7975 0.9661 0.0000 35170.6673 -52951.4855 308.1435 -88122.1528 -52767.8736 308.9066 -11869.1841 194.1164 455445.6239 -9.2810 -8.4238 SMD 495800 -12.6498 -12.5046 4.85632 0 0 -308.231 PRESSURE: 495800 -12114.5 -360.719 357.277 -360.719 -11872 344.031 361.919 343.712 -13188.9 GPRESSURE: 495800 174.805 -86.999 348.033 -10.5398 254.176 114.814 154.415 300.549 -1175.74 PRESSAVG: 495800 621.874 -174.437 84.5226 -174.437 592.079 13.839 90.3555 19.435 -1255.87 GPRESSAVG: 495800 626.749 -169.191 94.305 -185.195 597.028 2.30679 81.5356 12.9961 -1253.76 ENERGY: 495800 6384.4731 12219.0809 5026.9372 241.9247 -112977.2935 1066.4459 0.7675 0.0000 35200.8963 -52836.7680 308.4084 -88037.6643 -52646.7125 309.5424 -12391.7996 -248.9202 457824.9261 -13.9711 -9.9939 SMD 495900 -12.0361 -12.2954 5.01487 0 0 -319.317 PRESSURE: 495900 -11477.4 -312.118 -337.313 -312.118 -12029.7 158.007 -335.527 155.715 -12700.9 GPRESSURE: 495900 935.339 -191.661 -280.782 -248.031 317.414 33.0327 -144.136 8.04239 -813.296 PRESSAVG: 495900 659.346 -145.503 11.3732 -145.503 451.287 -14.7126 15.6577 -18.3525 -1176.37 GPRESSAVG: 495900 659.003 -153.358 4.66279 -138.776 454.875 -1.84651 25.6898 -8.62942 -1174.08 ENERGY: 495900 6356.2643 12257.9229 4990.3948 245.5508 -113825.5558 1629.0894 0.5472 0.0000 35436.0783 -52909.7082 310.4689 -88345.7865 -52722.5368 309.8419 -12069.3488 146.4858 456239.5696 -21.9138 -20.0662 SMD 496000 -11.7691 -12.5098 4.96712 0 0 -316.068 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 496000 -11228.9 -225.03 161.804 -225.03 -11661.2 256.091 155.893 264.771 -13046.5 GPRESSURE: 496000 952.958 -59.8082 192.636 -239.18 782.17 132.196 333.804 68.7523 -594.965 PRESSAVG: 496000 651.808 -78.8719 51.5615 -78.8719 457.855 -37.1452 49.1249 -34.5293 -1158.65 GPRESSAVG: 496000 654.589 -84.7725 57.782 -83.2297 451.612 -38.3848 56.1348 -28.9518 -1166.41 TIMING: 496000 CPU: 11520.9, 0.0231395/step Wall: 11520.9, 0.0231395/step, 35.3777 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 496000 6349.5648 12328.5945 4993.5761 259.4464 -113416.1974 1395.7755 1.3493 0.0000 35287.1223 -52800.7686 309.1638 -88087.8908 -52618.9655 310.2149 -11978.8697 380.0541 457036.4191 -16.3297 -20.0705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 496000 WRITING COORDINATES TO DCD FILE AT STEP 496000 WRITING COORDINATES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART VELOCITIES SMD 496100 -12.1828 -12.7074 4.95601 0 0 -315.366 PRESSURE: 496100 -11798.1 -191.924 117.637 -191.924 -12116.7 112.465 112.75 116.355 -13916.8 GPRESSURE: 496100 320.93 -273.081 106.607 142.569 223.141 103.359 134.171 59.0362 -1470.05 PRESSAVG: 496100 723.311 -38.9642 80.9336 -38.9642 447.064 -23.2985 75.4502 -15.3541 -1198.71 GPRESSAVG: 496100 720.992 -25.9979 75.7457 -35.7152 443.302 -23.9086 72.1726 -25.4112 -1189.69 ENERGY: 496100 6451.2552 12299.1078 5051.6912 257.9413 -113541.1728 1392.4793 0.5664 0.0000 35220.6561 -52867.4753 308.5815 -88088.1315 -52678.8947 309.8853 -12610.5377 -308.6589 457528.4109 -9.4454 -8.4637 SMD 496200 -11.9804 -13.3971 5.02875 0 0 -320.489 PRESSURE: 496200 -11770.7 -119.61 256.468 -119.61 -12158.2 70.9447 248.142 77.1002 -13405.8 GPRESSURE: 496200 497.969 -60.0717 177.627 -5.22017 247.892 66.4945 207.538 51.3113 -1094.31 PRESSAVG: 496200 753.298 -20.8092 78.7275 -20.8092 521.895 28.244 73.6086 32.4229 -1251.76 GPRESSAVG: 496200 754.377 -24.6079 70.4746 -23.6788 521.897 19.6193 76.7763 50.9548 -1257.31 ENERGY: 496200 6440.4364 12267.6505 5066.6174 243.3202 -113236.0037 1206.0236 0.6440 0.0000 35132.8588 -52878.4528 307.8123 -88011.3117 -52688.9653 309.5334 -12444.8761 -116.1501 456873.9340 7.8122 6.3229 LDB: ============= START OF LOAD BALANCING ============== 11569.9 LDB: ============== END OF LOAD BALANCING =============== 11569.9 SMD 496300 -11.8711 -13.7149 4.72682 0 0 -299.581 PRESSURE: 496300 -11527.6 111.582 175.97 111.582 -11972.6 5.31096 170.264 4.33387 -13246.1 GPRESSURE: 496300 864.162 -18.6401 215.959 -118.976 343.276 -45.2339 123.428 -194.946 -1096.27 PRESSAVG: 496300 819.753 -84.2376 54.2327 -84.2376 364.922 5.75295 46.3429 7.37948 -1157.5 GPRESSAVG: 496300 817.058 -76.1529 60.8587 -92.324 368.801 11.7566 42.4888 -10.6106 -1160.69 ENERGY: 496300 6400.5526 12196.4769 5049.1690 243.8321 -112980.1586 1018.1389 0.5115 0.0000 35156.5945 -52914.8832 308.0202 -88071.4776 -52727.4318 308.7667 -12248.7396 37.0560 457043.4863 9.0578 8.3899 LDB: ============= START OF LOAD BALANCING ============== 11572.2 LDB: TIME 11572.2 LOAD: AVG 1.54096 MAX 1.6037 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25737 LDB: TIME 11572.2 LOAD: AVG 1.54096 MAX 1.6037 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25737 LDB: ============== END OF LOAD BALANCING =============== 11572.2 SMD 496400 -12.22 -13.6518 4.95682 0 0 -315.631 PRESSURE: 496400 -11766.5 -214.394 -20.1463 -214.394 -12050.4 -501.306 -29.8187 -492.96 -13590.1 GPRESSURE: 496400 586.058 -218.679 -120.161 -37.0693 198.732 -388.814 22.4534 -110.707 -1436.45 PRESSAVG: 496400 782.727 -125.276 114.229 -125.276 416.232 -46.3091 105.307 -44.9763 -1210.54 GPRESSAVG: 496400 775.441 -134.094 111.952 -116.393 424.07 -44.6607 106.948 -44.9035 -1206.77 ENERGY: 496400 6479.1298 12218.8376 4989.4444 247.7847 -113268.8183 1164.3891 1.0178 0.0000 35328.0393 -52840.1756 309.5223 -88168.2149 -52656.2286 308.8722 -12468.9989 -217.2204 455789.3254 -3.8621 -2.4202 SMD 496500 -12.2859 -13.6075 4.74674 0 0 -301.104 PRESSURE: 496500 -11513 46.6302 215.581 46.6302 -11817.8 -9.76073 209.981 0.686361 -13552.3 GPRESSURE: 496500 508.238 10.6288 120.335 -31.3655 756.841 -36.7771 -34.9965 91.1542 -1135.02 PRESSAVG: 496500 676.144 -112.591 101.576 -112.591 528.502 -43.282 95.4644 -35.152 -1328.29 GPRESSAVG: 496500 688.774 -106.82 100.808 -102.493 519.335 -48.1278 88.1966 -22.7901 -1326.66 ENERGY: 496500 6426.2065 12343.3053 5017.7030 237.6038 -113333.6805 1237.8607 0.7250 0.0000 35217.8504 -52852.4259 308.5569 -88070.2763 -52671.3240 310.2866 -12294.3591 43.3518 455560.2961 -41.2153 -39.5160 SMD 496600 -12.1707 -13.3264 5.43666 0 0 -349.108 PRESSURE: 496600 -11780.8 -255.515 276.144 -255.515 -12027.1 40.0402 275.914 54.2287 -13279.5 GPRESSURE: 496600 538.495 -239.625 266.438 -253.885 216.133 23.0825 391.324 -52.015 -1124.26 PRESSAVG: 496600 716.16 -66.0697 70.5395 -66.0697 590.995 -99.6851 66.1037 -87.7228 -1285.78 GPRESSAVG: 496600 715.426 -59.0605 76.8766 -80.1695 598.387 -96.3367 78.2702 -94.3681 -1290.49 ENERGY: 496600 6350.1120 12319.3784 5029.2766 243.8463 -113312.2381 1220.9975 0.8352 0.0000 35288.8061 -52858.9861 309.1786 -88147.7922 -52670.1730 309.8320 -12362.4770 -123.2100 456558.8978 7.1240 7.7739 SMD 496700 -12.4143 -12.6535 5.00014 0 0 -318.849 PRESSURE: 496700 -11814.3 -161.712 293.492 -161.712 -11644.7 250.046 303.266 248.263 -14001.5 GPRESSURE: 496700 706.511 112.551 246.885 39.9713 628.442 311.063 378.109 266.164 -1522.59 PRESSAVG: 496700 770.696 -20.2039 171.387 -20.2039 576.892 69.6291 175.357 75.5011 -1324.27 GPRESSAVG: 496700 770.379 -30.2755 169.815 -11.8037 568.526 75.4937 173.774 71.8567 -1322.07 ENERGY: 496700 6420.2797 12200.7293 5090.0413 253.7279 -113254.5223 1142.5423 0.4921 0.0000 35340.0744 -52806.6352 309.6278 -88146.7096 -52621.5264 309.8007 -12486.8378 -62.5459 455964.7808 7.7730 5.6105 SMD 496800 -12.1228 -13.0373 4.92769 0 0 -313.884 PRESSURE: 496800 -11790.8 151.513 128.567 151.513 -11211.1 -199.566 133.724 -207.5 -13565.2 GPRESSURE: 496800 597.363 256.396 -24.2988 273.243 1052.09 50.8348 -90.0708 27.557 -1113.7 PRESSAVG: 496800 733.847 29.9459 235.982 29.9459 450.437 34.2878 241.619 30.7723 -1228.64 GPRESSAVG: 496800 727.259 26.3755 233.16 30.001 452.919 23.3473 232.758 26.6645 -1222.42 ENERGY: 496800 6385.1728 12218.1141 5061.6762 233.4323 -113405.2764 1381.6195 0.5661 0.0000 35371.1404 -52753.5551 309.8999 -88124.6955 -52564.9785 310.4039 -12189.0556 178.5846 455244.6709 -14.7852 -14.0819 SMD 496900 -12.5182 -12.902 4.88449 0 0 -310.952 PRESSURE: 496900 -10836 -37.4087 373.966 -37.4087 -11838.1 -146.43 379.324 -155.003 -13304.8 GPRESSURE: 496900 1295.34 23.9067 176.538 65.5558 582.354 -41.7841 93.3542 -93.8544 -946.876 PRESSAVG: 496900 701.233 -74.8325 103.391 -74.8325 536.46 -26.8798 110.818 -34.3253 -1217.78 GPRESSAVG: 496900 702.545 -67.9061 91.0613 -84.5366 533.457 -23.8789 113.356 -24.8881 -1227.33 ENERGY: 496900 6257.5732 12299.1325 5061.9408 248.4312 -113462.3988 1558.5025 0.7472 0.0000 35298.7695 -52737.3019 309.2659 -88036.0714 -52545.8205 310.1175 -11992.9282 310.2732 455295.6516 6.6366 2.8911 SMD 497000 -12.8565 -12.5787 4.81827 0 0 -306.421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 497000 -11023.8 -240.647 335.867 -240.647 -11470.7 -26.8471 351.437 -37.7927 -12970.3 GPRESSURE: 497000 1201.69 -197.982 18.6248 -94.09 521.006 -129.237 107.571 -279.957 -708.254 PRESSAVG: 497000 906.312 -48.2764 163.275 -48.2764 497.717 -0.560817 174.117 -10.3021 -1382.05 GPRESSAVG: 497000 907.01 -50.5692 187.297 -48.1405 496.022 -3.29563 158.328 -13.6166 -1382.69 TIMING: 497000 CPU: 11544.1, 0.0231671/step Wall: 11544.1, 0.0231671/step, 35.4136 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 497000 6300.4135 12338.8222 5044.9696 236.3435 -113555.7395 1528.8267 1.3907 0.0000 35435.2134 -52669.7599 310.4613 -88104.9733 -52484.1008 310.0016 -11821.5779 338.1475 454167.2041 7.3276 6.7792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 497000 WRITING COORDINATES TO DCD FILE AT STEP 497000 WRITING COORDINATES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART VELOCITIES SMD 497100 -12.5889 -12.9407 5.01494 0 0 -320.155 PRESSURE: 497100 -11027.8 -25.5352 248.22 -25.5352 -10904.2 -180.946 266.148 -182.79 -13125.3 GPRESSURE: 497100 876.838 -114.42 -36.8579 -8.72416 970.107 -123.392 41.6432 -136.031 -1170.31 PRESSAVG: 497100 763.579 -13.6337 204.62 -13.6337 595.256 -71.745 223.647 -80.3238 -1439.18 GPRESSAVG: 497100 761.877 -20.7572 191.56 -3.58656 596.051 -64.0811 243.513 -85.5576 -1439.21 ENERGY: 497100 6389.4779 12292.9632 5036.6716 245.0547 -113239.9706 1316.2472 0.7224 0.0000 35293.6165 -52665.2171 309.2207 -87958.8336 -52477.1429 310.5749 -11685.7581 225.5456 455364.6794 -26.7816 -27.0954 SMD 497200 -12.4368 -12.7041 4.96725 0 0 -316.911 PRESSURE: 497200 -11469 401.547 331.357 401.547 -11264.8 -299.985 339.057 -298.643 -13058.3 GPRESSURE: 497200 630.93 245.315 82.3569 159.154 830.467 -175.905 322.553 21.0399 -1199.81 PRESSAVG: 497200 722.041 -18.9391 140.316 -18.9391 596.126 -147.801 153.229 -148.656 -1371.24 GPRESSAVG: 497200 725.568 -23.1114 143.269 -30.9439 605.325 -146.332 147.241 -151.188 -1374.49 ENERGY: 497200 6320.7003 12402.5629 5026.7239 246.8683 -113140.5978 1152.0124 0.2554 0.0000 35216.3971 -52775.0775 308.5442 -87991.4746 -52588.7115 309.5592 -11930.7270 87.1969 454989.7061 -17.6902 -14.5315 SMD 497300 -12.5568 -12.7846 5.20126 0 0 -333.239 PRESSURE: 497300 -11911 119.358 306.898 119.358 -11818.8 -798.702 316.139 -796.445 -14339.8 GPRESSURE: 497300 553.872 -17.0619 273.691 -86.4813 429.748 -382.204 227.251 -365.896 -1880.23 PRESSAVG: 497300 687.563 -44.9408 199.937 -44.9408 666.599 -60.0243 210.266 -57.9277 -1326.07 GPRESSAVG: 497300 686.403 -26.9296 202.612 -27.4339 667.731 -69.0826 212.371 -48.3546 -1317.57 ENERGY: 497300 6460.6692 12129.6578 5087.3687 263.3154 -113354.0797 1256.7199 0.2362 0.0000 35311.6291 -52844.4834 309.3785 -88156.1124 -52659.0837 309.8541 -12689.8423 -298.8693 455359.3328 9.3633 12.1892 SMD 497400 -12.846 -12.9504 4.73757 0 0 -301.092 PRESSURE: 497400 -12165.2 548.985 325.73 548.985 -11956.2 -98.2481 333.51 -90.2359 -14376.4 GPRESSURE: 497400 332.36 311.501 222.261 160.646 184.147 -96.8587 256.343 -48.543 -1772.93 PRESSAVG: 497400 719.606 -91.8952 68.6695 -91.8952 649.029 -145.344 77.4863 -139.605 -1361.02 GPRESSAVG: 497400 720.588 -91.659 66.0064 -100.341 635.409 -145.54 74.107 -138.88 -1361.56 ENERGY: 497400 6414.6285 12259.3878 5053.6573 259.5434 -113013.2682 930.6370 0.3841 0.0000 35197.3994 -52897.6308 308.3777 -88095.0302 -52713.6661 309.1892 -12832.6110 -418.8088 456462.9984 2.5379 -1.8532 SMD 497500 -12.2655 -13.3706 4.62867 0 0 -293.595 PRESSURE: 497500 -10988.4 265.552 84.234 265.552 -11207.6 196.644 85.5564 202.688 -13704.9 GPRESSURE: 497500 976.427 165.299 109.155 70.0495 948.019 -9.4144 25.8026 172.476 -1110.52 PRESSAVG: 497500 800.03 -50.623 85.0466 -50.623 582.532 4.16992 86.4212 11.4465 -1313.55 GPRESSAVG: 497500 787.157 -51.3401 81.8098 -54.0573 593.985 10.191 86.124 -2.02589 -1305.4 ENERGY: 497500 6331.6243 12171.6129 5013.7122 239.9314 -113187.5901 1193.1112 0.5841 0.0000 35279.8824 -52957.1317 309.1004 -88237.0141 -52772.4650 309.1473 -11966.9289 271.3075 454797.2636 23.0035 25.2480 SMD 497600 -12.4867 -13.4254 4.59683 0 0 -291.453 PRESSURE: 497600 -11501.3 -128.247 410.507 -128.247 -11705.9 -114.315 417.493 -123.269 -13849.4 GPRESSURE: 497600 463.607 -55.0572 227.134 -24.4115 434.488 172.886 339.874 36.316 -1558.89 PRESSAVG: 497600 717.577 -44.6347 132.981 -44.6347 600.407 -30.8063 137.13 -31.7415 -1316.78 GPRESSAVG: 497600 718.774 -51.101 147.628 -35.8686 598.293 -34.847 125.748 -15.6607 -1319.1 ENERGY: 497600 6423.5836 12227.2139 5043.8067 264.1803 -113193.6079 1206.7844 0.8058 0.0000 35093.3156 -52933.9176 307.4658 -88027.2332 -52747.5536 309.2383 -12352.2381 -220.2643 455993.2224 0.4025 -0.6775 SMD 497700 -12.5887 -13.442 4.33708 0 0 -273.475 PRESSURE: 497700 -11219.4 -353.068 219.145 -353.068 -11239 -71.8128 220.982 -73.1361 -13190.1 GPRESSURE: 497700 864.868 -276.089 278.533 -8.01916 861.29 -60.3251 246.619 -78.1814 -918.55 PRESSAVG: 497700 748.604 -82.5856 135.272 -82.5856 577.408 -21.2 141.89 -26.3694 -1295.18 GPRESSAVG: 497700 750.397 -76.4828 122.657 -84.2967 575.549 -16.0252 158.916 -30.9419 -1301.56 ENERGY: 497700 6335.2443 12144.7430 5124.4224 244.4666 -113183.5229 1240.7782 0.6451 0.0000 35238.3362 -52854.8871 308.7364 -88093.2233 -52672.9321 309.1054 -11882.8392 269.2030 455929.9523 10.2762 8.1288 SMD 497800 -12.0606 -13.1307 5.07409 0 0 -324.751 PRESSURE: 497800 -11234.1 -288.228 299.97 -288.228 -11508.7 -17.4606 302.431 -15.6469 -13448.9 GPRESSURE: 497800 852.931 -313.884 134.425 -185.642 662.461 -179.777 98.7851 83.8724 -1375.81 PRESSAVG: 497800 763.9 -120.448 141.021 -120.448 586.298 56.5616 142.056 56.5836 -1375.21 GPRESSAVG: 497800 766.986 -119.315 145.825 -122.939 581.046 56.4957 132.363 56.7208 -1375.02 ENERGY: 497800 6303.1991 12356.3142 5053.7001 234.6646 -113458.9673 1248.2953 1.1547 0.0000 35456.6773 -52804.9620 310.6494 -88261.6393 -52614.4625 309.6264 -12063.9021 46.5272 456302.8963 -8.3364 -8.9957 SMD 497900 -12.687 -12.6753 4.67389 0 0 -297.015 PRESSURE: 497900 -11171.8 -365.645 381.665 -365.645 -10732.9 -181.056 373.892 -178.7 -13201.2 GPRESSURE: 497900 889.68 -56.5683 132.426 -184.171 1307.3 -31.8948 65.4544 -26.0388 -1130 PRESSAVG: 497900 685.003 -98.2988 76.4199 -98.2988 634.752 18.8554 76.5239 22.5508 -1309.38 GPRESSAVG: 497900 681.458 -89.9603 73.3999 -95.4886 636.648 11.256 82.8936 27.128 -1306.49 ENERGY: 497900 6398.3159 12238.8047 5117.9011 240.6765 -113462.1970 1476.5804 1.0577 0.0000 35210.6048 -52778.2559 308.4934 -87988.8607 -52597.5249 310.0629 -11701.9374 355.6616 455682.0975 3.4584 3.8727 SMD 498000 -12.6055 -12.756 4.37741 0 0 -276.486 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 498000 -11075.1 -467.726 214.395 -467.726 -10411.9 -195.742 214.112 -201.696 -13158 GPRESSURE: 498000 1133.75 -106.358 187.989 -234.757 1181.86 -176.48 262.318 -112.88 -1094.64 PRESSAVG: 498000 635.179 -162.3 126.968 -162.3 686.061 12.0268 123.993 10.2251 -1337.81 GPRESSAVG: 498000 641.334 -176.379 126.203 -168.358 684.068 17.8616 125.615 6.41712 -1340.37 TIMING: 498000 CPU: 11567.3, 0.0232378/step Wall: 11567.3, 0.0232378/step, 35.5152 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 498000 6338.8982 12222.7092 5055.8253 231.0843 -113384.0536 1455.2252 0.5363 0.0000 35381.9674 -52697.8077 309.9948 -88079.7751 -52509.1417 309.4573 -11548.3360 406.9885 456972.2292 -5.5225 -4.9896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 498000 WRITING COORDINATES TO DCD FILE AT STEP 498000 WRITING COORDINATES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART VELOCITIES SMD 498100 -12.2932 -13.0252 4.67602 0 0 -297.302 PRESSURE: 498100 -11816.7 -215.786 106.149 -215.786 -11576.9 -97.0579 108.196 -93.6546 -14116.6 GPRESSURE: 498100 412.456 -164.772 42.1921 -149.225 321.957 -287.735 -95.2941 -213.965 -1863.71 PRESSAVG: 498100 750.029 -131.368 125.115 -131.368 736.135 -24.272 126.249 -23.915 -1465.66 GPRESSAVG: 498100 751.944 -130.516 118.517 -132.82 740.498 -26.0312 128.181 -31.8115 -1461.33 ENERGY: 498100 6477.7877 12180.3247 5060.5512 257.0625 -113287.3901 1315.0371 0.6119 0.0000 35198.0084 -52798.0066 308.3831 -87996.0150 -52613.1710 309.2864 -12503.3903 -376.4314 457070.8281 6.8341 10.3713 SMD 498200 -12.8059 -13.2135 4.60702 0 0 -292.578 PRESSURE: 498200 -11366.9 -105.24 160.226 -105.24 -11105.3 304.255 163.266 299.3 -13567.3 GPRESSURE: 498200 718.501 -87.0093 -50.6405 -94.7231 1049.19 283.423 -51.9809 366.134 -1102.74 PRESSAVG: 498200 714.894 -81.1848 85.5523 -81.1848 746.475 22.6777 90.4968 21.0567 -1371.44 GPRESSAVG: 498200 714.654 -79.1927 99.6668 -82.5074 739.869 17.6324 79.5557 21.86 -1366.16 ENERGY: 498200 6397.4052 12168.6605 5087.0609 245.5447 -113334.1919 1334.3731 0.5835 0.0000 35280.5129 -52820.0511 309.1059 -88100.5640 -52630.6691 309.5200 -12013.1689 221.6502 456933.7109 29.9777 29.4526 SMD 498300 -12.7409 -13.5511 4.45259 0 0 -281.918 PRESSURE: 498300 -11286.9 205.221 457.433 205.221 -11419.9 -32.1907 459.706 -36.7256 -13597 GPRESSURE: 498300 985.445 136.534 284.546 129.904 855.396 32.3639 314.384 181.636 -1192.22 PRESSAVG: 498300 694.145 -42.3577 96.2945 -42.3577 623.499 98.8467 98.2562 97.269 -1332.96 GPRESSAVG: 498300 704.19 -62.0916 94.2816 -39.321 624.849 101.514 98.0906 110.62 -1333.24 ENERGY: 498300 6381.1949 12213.2624 5056.9620 248.5416 -113253.6297 1325.6448 0.6881 0.0000 35333.8906 -52693.4453 309.5736 -88027.3359 -52508.1559 309.6298 -12101.2799 216.2054 456949.0948 -5.1051 -1.4008 SMD 498400 -12.2234 -13.587 4.10876 0 0 -258.098 PRESSURE: 498400 -11663.4 -307.289 -77.8242 -307.289 -11931.8 -1.31842 -67.2146 -0.813855 -13614.8 GPRESSURE: 498400 428.048 -141.138 -74.9274 -174.366 205.913 -62.0972 -131.32 73.6499 -1572.73 PRESSAVG: 498400 626.202 -162.578 34.8649 -162.578 640.673 11.5163 41.7521 8.37093 -1211.07 GPRESSAVG: 498400 615.581 -148.53 33.8962 -164.244 648.506 12.5087 56.8492 -6.54515 -1216.34 ENERGY: 498400 6347.3705 12119.1443 5078.9427 250.7431 -112885.7545 1134.7849 0.5868 0.0000 35235.8910 -52718.2912 308.7150 -87954.1822 -52525.8860 309.6962 -12403.2966 -312.9231 457549.7027 18.6012 15.9166 SMD 498500 -12.3326 -13.5023 4.51714 0 0 -286.541 PRESSURE: 498500 -10809 -157.642 72.3126 -157.642 -11809.6 -156.165 74.2207 -158.539 -13322.3 GPRESSURE: 498500 859.356 -233.778 99.2938 -157.891 543.411 1.17761 220.496 56.6807 -1016.46 PRESSAVG: 498500 726.212 -142.068 18.79 -142.068 520.206 4.18975 24.7188 4.72761 -1242.22 GPRESSAVG: 498500 718.067 -141.411 18.201 -145.224 521.425 2.20745 20.512 18.1188 -1240.06 ENERGY: 498500 6387.3826 12283.2884 5094.5172 255.7029 -113248.4058 1151.5289 0.4249 0.0000 35278.5730 -52796.9879 309.0889 -88075.5609 -52611.9676 309.4016 -11980.2899 128.7693 456946.0348 1.3995 -0.1892 SMD 498600 -12.0104 -13.0122 4.54193 0 0 -288.333 PRESSURE: 498600 -11931.1 -305.214 232.293 -305.214 -12330.1 -53.596 236.801 -56.8794 -13617.1 GPRESSURE: 498600 366.359 -328.214 16.0765 -271.46 313.703 14.3267 72.9744 62.8925 -1760.9 PRESSAVG: 498600 607.293 -167.004 43.9906 -167.004 618.958 -9.56546 45.3865 -11.7865 -1256.2 GPRESSAVG: 498600 614.835 -168.33 37.8125 -161.887 615.064 -0.210722 40.1784 -23.3666 -1263.22 ENERGY: 498600 6392.2482 12199.1847 5114.1554 260.0356 -113076.6242 1167.7173 0.5963 0.0000 35156.3967 -52786.2900 308.0185 -87942.6868 -52602.1559 308.9366 -12626.1454 -360.2798 457267.5783 -9.9824 -11.1078 SMD 498700 -11.9459 -12.8584 4.10388 0 0 -257.967 PRESSURE: 498700 -11959.3 -193.077 124.278 -193.077 -11912.7 194.395 137.483 194.901 -13138.7 GPRESSURE: 498700 314.897 -152.755 43.3291 -135.325 510.488 45.9034 -53.721 27.3008 -1128.37 PRESSAVG: 498700 631.168 -221.974 80.9984 -221.974 598.929 -31.2024 89.8955 -33.4503 -1268.37 GPRESSAVG: 498700 634.93 -209.917 82.7723 -221.688 598.101 -48.1935 90.5165 -24.9817 -1271.75 ENERGY: 498700 6396.1084 12112.2590 5054.7096 258.5330 -113196.9474 1217.9579 1.2956 0.0000 35445.4182 -52710.6658 310.5507 -88156.0840 -52524.5045 309.3782 -12336.8855 -100.9964 456606.7581 -12.7577 -12.9071 SMD 498800 -12.135 -13.1282 4.00096 0 0 -250.886 PRESSURE: 498800 -11732.2 58.7839 318.675 58.7839 -11640 -31.3837 328.955 -37.201 -13522.1 GPRESSURE: 498800 398.091 42.5694 26.462 90.5476 601.04 -5.25482 141.398 -168.239 -1359.05 PRESSAVG: 498800 621.965 -75.4723 73.0812 -75.4723 655.817 8.04258 83.743 3.895 -1240.54 GPRESSAVG: 498800 623.091 -85.0411 71.3806 -75.0125 652.84 20.4603 80.6033 -0.439889 -1235.61 ENERGY: 498800 6466.0561 12273.3720 5117.9624 231.8322 -113282.5562 1184.8055 0.9599 0.0000 35235.1889 -52772.3791 308.7088 -88007.5680 -52590.8009 310.1413 -12298.0998 -119.9739 456690.4140 12.4125 13.4404 SMD 498900 -12.4088 -13.4634 4.17419 0 0 -262.991 PRESSURE: 498900 -11563.9 -326.345 273.581 -326.345 -11817.5 -57.8567 281.426 -63.1751 -13749.9 GPRESSURE: 498900 573.709 -330.353 258.988 -287.678 576.487 -12.2397 326.947 -55.1857 -1423.77 PRESSAVG: 498900 671.148 -190.271 129.566 -190.271 592.943 -22.6239 137.681 -27.0729 -1264.24 GPRESSAVG: 498900 670.976 -192.007 128.931 -189.778 591.124 -18.196 141.035 -26.8665 -1262.77 ENERGY: 498900 6419.7783 12128.2368 5082.2623 256.0493 -113220.7127 1093.7028 0.6187 0.0000 35385.2394 -52854.8251 310.0235 -88240.0645 -52667.5157 309.8674 -12377.0666 -91.1900 456985.7895 -0.0494 -0.2245 SMD 499000 -12.2206 -13.5148 4.08062 0 0 -256.56 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 499000 -11013.8 -279.479 266.954 -279.479 -11990.2 240.17 271.593 241.654 -13240.8 GPRESSURE: 499000 752.344 -266.421 331.732 -171.348 353.044 246.007 74.042 293.203 -1108.64 PRESSAVG: 499000 656.74 -217.703 125.3 -217.703 578.378 27.1562 132.809 22.3925 -1203.06 GPRESSAVG: 499000 646.841 -208.094 128.015 -217.326 582.929 20.6189 128.164 27.6681 -1200.28 TIMING: 499000 CPU: 11590.6, 0.0233361/step Wall: 11590.6, 0.0233361/step, 35.6588 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 499000 6387.1253 12351.4892 5032.6321 258.9110 -113296.2262 1124.4519 0.8077 0.0000 35296.9419 -52843.8670 309.2499 -88140.8090 -52652.6876 309.7844 -12081.6221 -1.0834 456445.0507 10.6858 9.8315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 499000 WRITING COORDINATES TO DCD FILE AT STEP 499000 WRITING COORDINATES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART VELOCITIES SMD 499100 -12.3308 -12.9871 4.41769 0 0 -280.048 PRESSURE: 499100 -11549.9 -27.2603 -8.1213 -27.2603 -11796.6 165.027 -1.72475 162.314 -13752 GPRESSURE: 499100 651.728 55.9517 50.3194 29.931 542.895 231.909 -22.4417 226.334 -1538.79 PRESSAVG: 499100 658.458 -122.844 42.4853 -122.844 583.264 138.754 48.871 138.821 -1268.39 GPRESSAVG: 499100 654.725 -133.206 51.8619 -115.374 581.615 142.481 51.9469 130.735 -1268.48 ENERGY: 499100 6433.2445 12308.0235 5037.2128 248.8039 -113148.8180 1088.1874 1.8539 0.0000 35235.4478 -52796.0441 308.7111 -88031.4919 -52614.5367 310.2544 -12366.1670 -114.7220 456417.6172 -8.8875 -10.7135 SMD 499200 -12.4335 -13.1197 4.51662 0 0 -286.991 PRESSURE: 499200 -11385.9 -114.364 140.911 -114.364 -11370.4 -80.7417 142.086 -74.5364 -13386.5 GPRESSURE: 499200 711.818 35.1589 -27.6915 -116.538 805.982 205.542 103.816 171.211 -1249.63 PRESSAVG: 499200 633.227 -152.85 72.5478 -152.85 696.722 96.5452 77.3081 97.7597 -1293.64 GPRESSAVG: 499200 640.422 -152.973 52.6499 -160.449 695.843 95.0583 85.3899 107.066 -1295.37 ENERGY: 499200 6368.6059 12265.5864 5010.0967 242.8710 -113358.7737 1466.0789 1.4218 0.0000 35256.7754 -52747.3375 308.8979 -88004.1129 -52564.8406 310.0206 -12047.6300 89.3915 456079.2141 12.1031 13.6310 SMD 499300 -12.254 -13.3487 4.04295 0 0 -254.151 PRESSURE: 499300 -11719 -225.641 -80.7357 -225.641 -11519.2 -78.7737 -78.9193 -70.2958 -13432.5 GPRESSURE: 499300 366.995 -141.016 61.859 -148.196 576.142 70.3479 -100.399 -98.8759 -1469.1 PRESSAVG: 499300 686.344 -137.679 63.8158 -137.679 581.11 83.4071 63.6829 90.5844 -1344.39 GPRESSAVG: 499300 678.839 -135.409 81.1358 -137.724 577.884 86.8413 61.9083 74.7843 -1350.15 ENERGY: 499300 6479.7983 12187.6167 4992.8583 250.2717 -113463.2886 1519.6161 1.0802 0.0000 35302.7241 -52729.3232 309.3005 -88032.0473 -52548.0825 310.1150 -12223.5895 -175.3212 456836.9590 -25.6464 -31.1428 SMD 499400 -12.114 -13.2927 4.20994 0 0 -265.823 PRESSURE: 499400 -11194.3 -233.019 -252.439 -233.019 -11520 252.098 -241.549 258.774 -13617.4 GPRESSURE: 499400 862.592 -124.216 -6.99284 -58.3101 410.192 160.106 -113.436 311.83 -1419.17 PRESSAVG: 499400 604.655 -128.068 -13.8304 -128.068 580.406 158.623 -8.74116 165.512 -1272.17 GPRESSAVG: 499400 615.402 -131.819 -13.6502 -137.331 586.535 149.789 -8.21904 171.375 -1260.87 ENERGY: 499400 6412.6139 12317.3222 5011.4443 232.7409 -113292.4579 1345.0126 1.7084 0.0000 35190.9495 -52780.6661 308.3212 -87971.6156 -52596.6238 309.7508 -12110.5818 -48.7938 456248.3231 -29.0373 -19.6448 SMD 499500 -12.074 -13.0458 4.46882 0 0 -283.878 PRESSURE: 499500 -11349.3 -229.69 -275.557 -229.69 -11105.2 41.0442 -258.329 45.9643 -13126.5 GPRESSURE: 499500 820.088 23.1937 -317.653 -236.985 901.815 201.189 -124.685 128.339 -912.372 PRESSAVG: 499500 766.477 -183.9 34.1437 -183.9 694.045 106.511 47.2057 114.04 -1437.36 GPRESSAVG: 499500 769.515 -172.332 32.5238 -182.326 701.207 106.273 42.9003 121.637 -1442.1 ENERGY: 499500 6477.1781 12144.5953 5085.8105 260.1615 -113489.4456 1534.6509 2.0400 0.0000 35212.5677 -52772.4415 308.5106 -87985.0092 -52593.0482 310.0691 -11860.3076 269.8438 455552.0705 7.7206 9.5395 SMD 499600 -12.1134 -13.0503 4.38826 0 0 -278.351 PRESSURE: 499600 -12132.6 70.4498 -235.936 70.4498 -11782.6 29.3531 -220.525 29.6357 -13846.5 GPRESSURE: 499600 507.975 -117.02 -270.874 41.058 457.782 52.8586 -164.471 -106.19 -1546.93 PRESSAVG: 499600 701.151 -83.4402 61.3851 -83.4402 607.112 -124.587 80.3004 -118.405 -1323.99 GPRESSAVG: 499600 694.243 -97.0759 62.0749 -78.3657 594.645 -124.129 78.0091 -115.45 -1327.47 ENERGY: 499600 6447.2364 12222.5861 5088.8060 240.4452 -113351.4513 1255.2140 1.1094 0.0000 35298.1810 -52797.8732 309.2607 -88096.0542 -52610.7185 310.0429 -12587.2668 -193.7246 455409.1018 -5.2433 -12.8617 SMD 499700 -12.0918 -13.2451 4.17829 0 0 -263.832 PRESSURE: 499700 -11704.6 -193.686 -181.881 -193.686 -11188.8 -121.823 -166.942 -121.562 -13101.5 GPRESSURE: 499700 845.395 -191.494 -79.1213 -368.581 1052.53 -184.15 -142.658 -57.9824 -863.687 PRESSAVG: 499700 653.123 -125.23 59.3563 -125.23 644.465 27.9872 77.0048 28.5367 -1361.4 GPRESSAVG: 499700 658.206 -111.403 49.9262 -128.392 652.661 22.7311 83.7893 30.2531 -1369.73 ENERGY: 499700 6501.2471 12269.9230 5028.4373 256.0010 -113487.1484 1476.0073 1.2881 0.0000 35162.6306 -52791.6141 308.0731 -87954.2447 -52605.9605 309.6109 -11998.2906 344.7479 455648.0375 -21.2722 -19.6214 SMD 499800 -12.3123 -13.3385 4.06871 0 0 -256.288 PRESSURE: 499800 -11459.4 -121.935 158.573 -121.935 -11137.9 76.4077 178.191 81.0341 -13078.2 GPRESSURE: 499800 717.901 -67.2977 210.293 -148.47 1252.4 51.6966 245.297 191.52 -868.513 PRESSAVG: 499800 617.763 -122.637 -35.1988 -122.637 658.455 8.64492 -15.3908 11.7949 -1241.14 GPRESSAVG: 499800 614.861 -133.407 -36.5827 -113.815 659.273 10.1875 -16.5557 5.28177 -1238.72 ENERGY: 499800 6524.6817 12159.0441 5045.4549 244.9035 -113663.0311 1509.0623 1.4936 0.0000 35414.3225 -52764.0686 310.2783 -88178.3911 -52575.9304 310.4252 -11891.8314 367.2630 455668.6175 11.6938 11.8050 SMD 499900 -12.3133 -12.9951 4.18494 0 0 -264.433 PRESSURE: 499900 -11405.9 87.8574 160.121 87.8574 -11352.8 26.1956 168.123 36.2569 -12822.5 GPRESSURE: 499900 906.909 85.6886 272.619 -36.9914 818.316 211.934 330.239 -101.985 -1060.72 PRESSAVG: 499900 541.015 -133.25 49.2103 -133.25 623.644 -14.3511 65.3407 -3.07227 -1261.45 GPRESSAVG: 499900 542.319 -131.087 59.9207 -133.095 616.593 -2.62657 59.1027 0.471586 -1254.72 ENERGY: 499900 6341.9455 12302.3544 5130.1605 235.6763 -113584.6911 1501.0832 0.5130 0.0000 35241.8234 -52831.1349 308.7669 -88072.9583 -52642.9692 310.1670 -11860.4076 221.5001 456820.8442 -32.2644 -31.9361 SMDTITLE: TS CURRENT_POSITION FORCE SMD 500000 -12.001 -13.3957 4.22396 0 0 -267.213 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 500000 -11739.7 -137.716 178.043 -137.716 -11712.1 61.5217 185.267 74.8441 -13621.8 GPRESSURE: 500000 434.376 -3.81532 164.505 -100.044 229.669 20.5317 107.037 101.048 -1798.45 PRESSAVG: 500000 738.221 -92.3654 -12.5791 -92.3654 462.619 24.0983 -5.56063 34.8962 -1181.8 GPRESSAVG: 500000 737.005 -83.706 -9.67183 -96.028 461.836 25.0916 -0.285746 33.3185 -1180.99 TIMING: 500000 CPU: 11613.9, 0.0232968/step Wall: 11613.9, 0.0232968/step, 35.5923 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 6477.3015 12338.8261 5021.4340 249.8729 -113411.5878 1195.0271 1.3845 0.0000 35199.1127 -52928.6290 308.3927 -88127.7417 -52742.7165 309.5538 -12357.8478 -378.1352 456577.3042 6.3469 5.9518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES SMD 500100 -12.2564 -13.3361 4.34765 0 0 -275.877 PRESSURE: 500100 -11515.6 -587.487 210.861 -587.487 -11908.9 -396.192 216.094 -384.148 -13046 GPRESSURE: 500100 772.105 -382.528 204.942 -430.935 427.644 -198.803 175.864 -322.145 -957.581 PRESSAVG: 500100 704.486 -78.3206 113.425 -78.3206 536.453 -120.796 120.676 -107.03 -1255.56 GPRESSAVG: 500100 702.257 -93.7543 112.268 -77.9547 543.477 -134.814 121.35 -97.6631 -1250.63 ENERGY: 500100 6355.1666 12145.7759 5022.7407 259.3029 -113393.9387 1252.4347 2.9628 0.0000 35448.7160 -52906.8393 310.5796 -88355.5553 -52719.3475 309.6784 -12156.8036 80.7225 455886.4593 -4.8724 -1.6312 SMD 500200 -11.5938 -13.4266 4.09138 0 0 -258.141 PRESSURE: 500200 -11968.2 281.014 -167.988 281.014 -12301.2 -221.41 -159.835 -198.588 -13474.8 GPRESSURE: 500200 420.927 193.175 72.6918 57.3192 451.119 -159.973 -50.0844 -74.8291 -1249.62 PRESSAVG: 500200 695.002 33.9812 34.8432 33.9812 500.947 -43.7347 40.0762 -23.6515 -1238.14 GPRESSAVG: 500200 700.63 40.2573 18.1297 36.0282 506.456 -37.2037 40.0384 -40.2573 -1244.61 ENERGY: 500200 6358.9534 12374.0540 5055.8983 237.4929 -113464.8525 1210.5672 4.1334 0.0000 35248.5867 -52975.1666 308.8262 -88223.7533 -52786.5022 309.8883 -12581.3774 -125.8571 455761.9449 -14.0645 -12.5080 LDB: ============= START OF LOAD BALANCING ============== 11663 LDB: ============== END OF LOAD BALANCING =============== 11663 SMD 500300 -11.371 -13.1201 4.30493 0 0 -273.048 PRESSURE: 500300 -11329.1 -120.904 -7.79138 -120.904 -12003.6 66.4887 4.45057 92.2205 -12895.2 GPRESSURE: 500300 1106.62 -232.185 183.281 -164.202 496.451 39.9562 199.41 -26.2305 -688.712 PRESSAVG: 500300 641.431 46.1061 3.69323 46.1061 560.688 34.6811 11.1493 58.6508 -1099.67 GPRESSAVG: 500300 640.19 51.5843 1.03294 44.9081 557.455 39.5427 11.5842 62.1175 -1095.62 ENERGY: 500300 6365.6733 12251.5746 5053.9782 224.3099 -113146.5406 1054.9798 3.3583 0.0000 35089.8520 -53102.8145 307.4355 -88192.6665 -52914.1076 308.5049 -12075.9566 304.7865 455129.9540 34.1509 34.0091 LDB: ============= START OF LOAD BALANCING ============== 11665.3 LDB: TIME 11665.3 LOAD: AVG 1.54331 MAX 1.59158 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25999 LDB: TIME 11665.3 LOAD: AVG 1.54331 MAX 1.59158 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25999 LDB: ============== END OF LOAD BALANCING =============== 11665.3 SMD 500400 -11.4137 -12.9876 4.52589 0 0 -288.469 PRESSURE: 500400 -11636.3 173.731 307.307 173.731 -11908.4 42.7559 323.481 57.0523 -13237.8 GPRESSURE: 500400 689.929 81.9271 181.451 120.996 566.844 -29.5644 282.923 -14.0115 -1050.02 PRESSAVG: 500400 559.6 -3.31312 80.7801 -3.31312 554.722 113.965 95.3912 130.743 -1158.72 GPRESSAVG: 500400 560.023 -7.14602 89.0958 6.30381 538.985 115.053 89.3299 130.984 -1167.33 ENERGY: 500400 6405.1370 12298.5467 5049.1798 238.8059 -113577.5642 1156.2378 1.5525 0.0000 35259.5185 -53168.5860 308.9220 -88428.1045 -52975.9058 308.8277 -12260.8341 68.9174 454550.2681 -14.8006 -22.7753 SMD 500500 -11.702 -12.9533 4.44933 0 0 -283.219 PRESSURE: 500500 -11390.8 -359.002 329.218 -359.002 -11609.3 48.9027 344.135 55.7588 -12672.7 GPRESSURE: 500500 747.786 -152.625 292.115 -121.199 922.008 23.2227 365.874 198.086 -566.361 PRESSAVG: 500500 657.014 24.7763 184.61 24.7763 466.091 160.826 201.115 172.847 -1125.49 GPRESSAVG: 500500 649.15 38.3139 190.91 14.9913 467.612 157.869 194.159 166.698 -1118.82 ENERGY: 500500 6393.9858 12259.1130 5065.2526 248.2192 -113467.7621 1080.0476 2.5929 0.0000 35284.3762 -53134.1748 309.1398 -88418.5510 -52946.9274 309.1113 -11890.9317 367.8110 454780.7042 -0.7943 -0.6851 SMD 500600 -11.8438 -12.6597 4.21348 0 0 -266.902 PRESSURE: 500600 -12090.3 62.4527 426.745 62.4527 -11951.8 320.521 425.135 343.911 -13327.6 GPRESSURE: 500600 51.5398 105.011 474.062 146.588 29.8166 134.273 312.959 281.994 -1570.34 PRESSAVG: 500600 640.443 50.2236 141.125 50.2236 547.098 123.313 147.269 138.61 -1162.4 GPRESSAVG: 500600 649.678 37.0673 136.355 53.3701 550.529 124.096 154.018 151.019 -1165.58 ENERGY: 500600 6510.5736 12336.7332 5071.6654 264.3290 -113256.3713 859.0072 1.8549 0.0000 35187.9529 -53024.2550 308.2950 -88212.2080 -52836.6589 309.3093 -12456.5632 -496.3272 454536.0344 8.3812 11.5413 SMD 500700 -11.6058 -13.0875 4.333 0 0 -275.276 PRESSURE: 500700 -11767.8 -324.49 -115.63 -324.49 -11593.9 418.886 -106.905 440.975 -13417.6 GPRESSURE: 500700 389.844 -162.134 -124.319 -5.497 507.349 269.002 -54.5819 264.051 -1324.31 PRESSAVG: 500700 594.864 33.5656 132.501 33.5656 654.285 152.488 132.484 171.561 -1284.94 GPRESSAVG: 500700 593.732 30.4078 135.093 22.2744 657.254 154.487 122.699 166.032 -1280.89 ENERGY: 500700 6431.2365 12270.3579 5030.6724 241.6122 -113708.9990 1325.9534 2.0271 0.0000 35404.3050 -53002.8344 310.1905 -88407.1394 -52812.9951 309.9120 -12259.7784 -142.3709 453402.6095 -11.9305 -9.9673 SMD 500800 -11.8134 -13.1438 4.53722 0 0 -289.534 PRESSURE: 500800 -11841.8 -403.098 248.054 -403.098 -11189.8 220.765 259.456 231.776 -13777.9 GPRESSURE: 500800 419.371 -163.271 31.6854 -183.403 964.655 176.298 336.184 253.036 -1677.54 PRESSAVG: 500800 602.144 -81.7509 122.255 -81.7509 684.665 183.181 133.57 203.452 -1233.33 GPRESSAVG: 500800 614.174 -78.2425 122.785 -69.4471 686.356 175.356 144.984 199.114 -1240.17 ENERGY: 500800 6383.5087 12355.5550 5005.5709 246.1866 -113397.8902 1161.8629 3.0058 0.0000 35154.1125 -53088.0876 307.9985 -88242.2002 -52898.7345 309.6458 -12269.8108 -97.8392 454646.7061 17.8247 20.1196 SMD 500900 -12.0568 -13.3532 4.2504 0 0 -269.676 PRESSURE: 500900 -12141.9 -3.31937 164.799 -3.31937 -12224 179.098 172.336 171.591 -13444.7 GPRESSURE: 500900 607.206 149.155 -31.8043 -56.2938 529.892 -49.1914 30.753 102.532 -1117.23 PRESSAVG: 500900 566.389 -39.259 140.785 -39.259 693.729 166.809 151.445 169.231 -1196.06 GPRESSAVG: 500900 567.43 -48.4844 135.796 -43.5757 699.244 160.72 150.422 171.874 -1189.57 ENERGY: 500900 6508.5204 12124.3877 5017.6018 239.0808 -113436.1194 1195.3346 1.6042 0.0000 35200.1268 -53149.4631 308.4016 -88349.5900 -52962.4712 309.3239 -12603.5297 6.6220 454596.7339 21.3517 25.7016 SMD 501000 -12.0671 -13.4698 4.3376 0 0 -275.804 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 501000 -11501.8 -101.744 326.567 -101.744 -11200.8 509.647 343.571 506.544 -12764.6 GPRESSURE: 501000 1075.03 -123.083 52.6246 -149.347 1189.87 344.868 105.722 274.138 -464.256 PRESSAVG: 501000 600.454 -143.587 130.349 -143.587 682.862 93.1899 144.126 87.7895 -1281.92 GPRESSAVG: 501000 589.46 -139.845 135.474 -152.856 677.577 109.743 144.915 86.5458 -1280.65 TIMING: 501000 CPU: 11637.2, 0.0232718/step Wall: 11637.2, 0.0232718/step, 35.5476 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 501000 6393.7082 12341.6112 5035.6399 236.2559 -113738.6925 1342.9091 2.0387 0.0000 35250.4048 -53136.1246 308.8421 -88386.5294 -52956.0608 308.7248 -11822.3993 600.2151 453821.8987 0.4663 -4.5390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 501000 WRITING COORDINATES TO DCD FILE AT STEP 501000 WRITING COORDINATES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART VELOCITIES SMD 501100 -12.489 -13.4375 4.26979 0 0 -271.162 PRESSURE: 501100 -12282.4 9.1059 77.0895 9.1059 -11565.9 135.236 100.325 122.723 -13256.3 GPRESSURE: 501100 277.106 48.4071 201.867 3.94246 642.785 72.2725 128.899 125.357 -1110.78 PRESSAVG: 501100 558.519 -38.8918 204.887 -38.8918 611.466 149.47 225.498 137.49 -1151.25 GPRESSAVG: 501100 558.361 -38.707 206.889 -29.2062 604.747 132.855 228.148 149.5 -1156.15 ENERGY: 501100 6320.1934 12339.3085 5010.0982 251.2740 -113369.3776 1230.7790 1.8728 0.0000 35187.8555 -53027.9961 308.2941 -88215.8516 -52839.9646 308.6028 -12368.2186 -63.6285 456261.4560 6.2444 2.3201 SMD 501200 -12.5024 -13.5129 4.44988 0 0 -283.744 PRESSURE: 501200 -11675.2 23.2325 83.4763 23.2325 -11964.4 246.61 102.601 247.093 -13197.5 GPRESSURE: 501200 798.351 91.5748 23.0901 58.0216 423.434 155.032 8.49633 135.131 -1037.76 PRESSAVG: 501200 576.561 -99.9055 86.331 -99.9055 547.046 19.178 107.178 13.0527 -1176.26 GPRESSAVG: 501200 579.368 -90.519 77.4291 -97.3101 546.717 17.2266 111.438 5.15641 -1178.57 ENERGY: 501200 6356.6887 12293.0182 5034.6397 240.3784 -113594.3616 1262.0317 1.2926 0.0000 35332.5414 -53073.7708 309.5618 -88406.3123 -52890.2301 309.2339 -12279.0511 61.3407 455778.4573 -17.5504 -17.4965 SMD 501300 -11.6896 -13.6487 4.1048 0 0 -259.838 PRESSURE: 501300 -11682.6 -205.535 731.6 -205.535 -11585.1 140.396 747.135 137.635 -12490.4 GPRESSURE: 501300 581.081 -96.8479 325.972 -72.8003 361.487 93.1255 587.766 153.575 -570.134 PRESSAVG: 501300 761.594 -133.519 128.14 -133.519 410.906 1.16689 147.24 -1.10669 -1055.55 GPRESSAVG: 501300 754.379 -141.39 132.167 -136.182 406.141 17.9154 147.037 -11.1311 -1058.65 ENERGY: 501300 6425.7569 12232.2630 5028.1319 270.0831 -113421.5506 1244.5491 1.4574 0.0000 35231.4292 -52987.8800 308.6759 -88219.3092 -52798.3548 310.0041 -11919.3473 124.1447 455649.1035 38.9836 33.9560 SMD 501400 -11.5796 -13.4573 4.04417 0 0 -255.695 PRESSURE: 501400 -11613.2 -102.627 17.2173 -102.627 -11416.9 370.751 26.4062 380.882 -13616.2 GPRESSURE: 501400 806.115 -334.181 32.8984 -88.7952 598.811 250.052 110.906 263.427 -1486.12 PRESSAVG: 501400 663.366 -35.6241 95.7238 -35.6241 430.004 29.4181 108.971 30.6457 -1061.95 GPRESSAVG: 501400 662.274 -34.9974 97.3181 -37.2893 437.471 27.5716 99.2062 31.9236 -1053.91 ENERGY: 501400 6507.4784 12267.8514 5062.9372 253.9624 -113699.3697 1547.7465 0.5745 0.0000 35092.1254 -52966.6940 307.4554 -88058.8194 -52790.6186 308.1010 -12215.4138 -27.0640 456243.2858 10.4746 15.2784 SMD 501500 -11.6027 -13.2907 4.31684 0 0 -274.709 PRESSURE: 501500 -11690.7 -513.808 -277.461 -513.808 -11385.2 132.36 -268.569 147.001 -12859.3 GPRESSURE: 501500 744.192 -355.817 -3.35106 -210.573 922.963 -106.646 -58.7878 159.809 -959.821 PRESSAVG: 501500 837.117 -81.8382 41.9995 -81.8382 381.607 28.9246 51.3493 42.6539 -1179.67 GPRESSAVG: 501500 840.765 -71.1414 39.5008 -81.6396 385.56 23.3539 59.6019 42.304 -1175.93 ENERGY: 501500 6382.0807 12311.1123 5008.9274 238.0074 -113973.7070 1641.7194 1.1908 0.0000 35246.9365 -53143.7325 308.8117 -88390.6690 -52963.6594 310.0191 -11978.3746 235.7779 454865.3446 13.0165 16.7994 SMD 501600 -11.6213 -12.8986 4.60913 0 0 -295.086 PRESSURE: 501600 -11193.5 -397.529 -60.2708 -397.529 -11565.4 -18.8043 -56.58 -7.08001 -13403.1 GPRESSURE: 501600 588.505 -274.751 -103.086 -138.175 749.085 -9.16661 -144.206 -68.1969 -1229.89 PRESSAVG: 501600 825.066 -84.5534 6.53348 -84.5534 406.835 128.169 12.0537 139.035 -1262.63 GPRESSAVG: 501600 817.578 -92.4334 4.60676 -81.8342 405.271 133.834 9.07938 138.912 -1269.92 ENERGY: 501600 6445.1623 12297.6507 5055.1230 259.0567 -113699.7355 1406.0413 1.4446 0.0000 35035.2287 -53200.0281 306.9569 -88235.2568 -53018.3295 309.4626 -12053.9998 35.9015 455661.9842 -10.2418 -15.6892 SMD 501700 -11.7426 -12.8482 4.82892 0 0 -310.427 PRESSURE: 501700 -11184 -81.8576 -112.8 -81.8576 -12111.3 400.229 -106.411 415.346 -13190.8 GPRESSURE: 501700 877.24 -10.9972 -184.246 132.613 414.056 381.226 -74.9452 341.841 -974.277 PRESSAVG: 501700 759.89 -82.7256 16.2182 -82.7256 437.183 110.19 20.7918 124.695 -1204.13 GPRESSAVG: 501700 762.866 -75.8492 20.5435 -87.5829 441.729 109.014 20.1605 126.135 -1194.37 ENERGY: 501700 6411.2257 12181.1532 5013.5882 244.9353 -113520.4009 1285.1642 0.5373 0.0000 35291.4334 -53092.3635 309.2016 -88383.7969 -52906.8802 309.0363 -12162.0066 105.6731 456106.2989 -2.3533 3.4090 SMD 501800 -11.9324 -13.0865 4.55261 0 0 -291.299 PRESSURE: 501800 -11665.1 -4.93713 256.348 -4.93713 -11959.5 251.981 266.548 259.965 -13807.3 GPRESSURE: 501800 519.075 -88.3588 67.9407 -92.1554 192.646 294.893 1.21975 94.007 -1759.93 PRESSAVG: 501800 765.56 -12.5236 8.08757 -12.5236 514.265 46.3734 18.3821 58.6743 -1250.66 GPRESSAVG: 501800 774.104 -21.6789 4.60732 -5.09507 513.197 34.6644 12.1926 59.2775 -1259.15 ENERGY: 501800 6433.7335 12407.9688 4943.5383 253.0892 -113660.2271 1393.4793 0.2689 0.0000 35185.6339 -53042.5151 308.2746 -88228.1490 -52858.2812 309.2292 -12477.3191 -349.4045 456002.8021 9.7231 9.3829 SMD 501900 -12.194 -13.5147 4.33257 0 0 -276.08 PRESSURE: 501900 -11395.4 -105.389 191.552 -105.389 -11860.9 -201.087 192.914 -199.789 -13499.6 GPRESSURE: 501900 1193.38 19.008 -57.6397 -156.152 440.104 -223.81 -40.9666 -19.7814 -1235.02 PRESSAVG: 501900 793.245 -101.297 -40.6449 -101.297 565.425 87.8552 -34.7012 90.4418 -1284.89 GPRESSAVG: 501900 785.295 -104.549 -40.9485 -100.991 557.19 103.869 -26.5944 96.5872 -1289.2 ENERGY: 501900 6489.0660 12148.7044 4964.5465 246.9523 -113488.3996 1195.5364 0.6528 0.0000 35344.1654 -53098.7758 309.6636 -88442.9412 -52915.9151 309.3721 -12251.9458 132.8197 456666.7591 24.5931 17.7617 SMD 502000 -12.482 -13.7987 4.20921 0 0 -267.578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 502000 -11558.6 -237.023 236.628 -237.023 -11493.6 15.1969 241.448 8.49029 -13674.8 GPRESSURE: 502000 674.123 -195.057 119.761 -132.532 666.008 141.684 56.0061 8.82229 -1235.94 PRESSAVG: 502000 792.444 -38.2541 54.8541 -38.2541 459.207 32.7638 57.1767 29.465 -1171.44 GPRESSAVG: 502000 788.767 -40.3496 61.4012 -41.6674 461.193 31.1438 57.1601 34.9685 -1164.79 TIMING: 502000 CPU: 11660.5, 0.0232892/step Wall: 11660.5, 0.0232892/step, 35.5678 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 502000 6388.6201 12328.3007 5037.9301 260.4501 -113724.6801 1301.4055 1.3827 0.0000 35265.6573 -53140.9336 308.9758 -88406.5909 -52953.4147 308.8199 -12242.3497 34.7315 455343.1926 26.7358 28.3908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 502000 WRITING COORDINATES TO DCD FILE AT STEP 502000 WRITING COORDINATES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART VELOCITIES SMD 502100 -12.3267 -13.9046 4.36265 0 0 -278.308 PRESSURE: 502100 -11401 -15.3254 429.969 -15.3254 -11335.6 204.68 432.343 200.716 -13059.3 GPRESSURE: 502100 443.029 168.91 254.643 20.5076 408.847 137.113 222.663 237.727 -1144.22 PRESSAVG: 502100 782.139 -74.8836 122.717 -74.8836 418.93 -14.3217 124.882 -20.7331 -1267.02 GPRESSAVG: 502100 781.588 -60.8683 127.044 -76.9705 413.801 -11.0603 124.377 -27.7443 -1271.28 ENERGY: 502100 6353.9998 12342.7054 5006.1226 249.0482 -113467.6008 1157.5792 1.2536 0.0000 35235.3458 -53121.5461 308.7102 -88356.8919 -52934.3340 308.6820 -11931.9426 -97.4481 455994.8191 -21.9828 -25.2962 SMD 502200 -12.2603 -13.5819 4.50832 0 0 -288.499 PRESSURE: 502200 -11388.9 -128.906 456.792 -128.906 -11102.5 -29.2474 460.142 -25.2612 -13298.6 GPRESSURE: 502200 564.612 -141.275 448.788 -85.3971 654.284 7.89197 385.273 -20.4842 -1243.59 PRESSAVG: 502200 737.181 -77.8716 167.524 -77.8716 532.492 43.1344 171.981 43.9988 -1286 GPRESSAVG: 502200 736.97 -82.6474 154.033 -70.7059 537.4 29.7154 169.084 37.4739 -1286.38 ENERGY: 502200 6430.6202 12313.2484 5066.5484 242.3871 -113449.5401 1142.3026 0.6788 0.0000 35079.0553 -53174.6993 307.3409 -88253.7546 -52986.9161 308.8768 -11930.0169 -8.2327 455559.8192 -5.4426 -4.0044 SMD 502300 -12.4713 -13.2788 4.33098 0 0 -276.247 PRESSURE: 502300 -11185.3 -33.0539 3.99565 -33.0539 -11135.1 -108.48 8.88072 -98.1683 -12853.6 GPRESSURE: 502300 753.531 -42.8195 -91.4517 -144.485 686.341 -92.9728 -81.0362 -213.827 -1102.57 PRESSAVG: 502300 662.071 -144.44 50.8452 -144.44 522.778 45.6002 50.2927 50.4599 -1206.54 GPRESSAVG: 502300 667.449 -122.537 60.0879 -154.714 528.894 47.4115 50.8564 65.0764 -1201.72 ENERGY: 502300 6406.6666 12237.7530 5020.3111 254.1182 -113597.1467 1321.7608 1.0701 0.0000 35235.7250 -53119.7420 308.7135 -88355.4670 -52937.0746 308.6502 -11724.6709 112.4359 455720.9168 -7.2311 -1.7935 SMD 502400 -12.1182 -12.9678 4.29425 0 0 -273.764 PRESSURE: 502400 -10764.9 -84.3366 653.782 -84.3366 -10474.6 224.891 662.382 232.816 -12140.2 GPRESSURE: 502400 1420.56 173.987 239.411 1.70471 1386.34 110.315 447.163 90.7986 -252.674 PRESSAVG: 502400 583.723 -101.463 195.625 -101.463 459.509 -24.3762 204.027 -15.0735 -1140.16 GPRESSAVG: 502400 595.021 -107.039 184.207 -94.4477 454.849 -26.8538 210.472 -23.3642 -1145.48 ENERGY: 502400 6347.1167 12207.8015 5094.9219 263.2350 -114021.6956 1723.1453 1.2741 0.0000 35201.2395 -53182.9615 308.4114 -88384.2011 -52998.5229 308.8536 -11126.5573 851.4105 455011.0111 -32.3077 -31.8700 SMD 502500 -11.494 -12.945 3.9918 0 0 -252.82 PRESSURE: 502500 -11374.3 -247.924 486.845 -247.924 -11628.7 313.332 497.782 311.023 -13237.4 GPRESSURE: 502500 846.715 10.4966 272.344 -155.955 611.085 272.216 357.837 79.7397 -1136.73 PRESSAVG: 502500 646.424 -68.0346 110.771 -68.0346 496.501 61.7778 123.041 64.8273 -1153.52 GPRESSAVG: 502500 642.593 -82.1809 114.187 -64.4871 505.056 63.7898 123.773 69.1838 -1148.59 ENERGY: 502500 6343.0533 12337.3169 5013.8390 248.9313 -113755.8495 1420.0523 1.2890 0.0000 35192.8275 -53198.5401 308.3377 -88391.3676 -53009.6366 308.6928 -12080.1546 107.0225 455809.2406 -3.5327 -0.3151 SMD 502600 -11.2888 -12.799 3.85301 0 0 -243.246 PRESSURE: 502600 -11554.1 -34.0218 162.397 -34.0218 -12226 27.2766 162.711 18.4899 -13568.5 GPRESSURE: 502600 416.956 8.86894 58.3017 95.6527 186.742 -0.0795948 33.4363 -159.739 -1277.02 PRESSAVG: 502600 621.836 -51.0752 144.429 -51.0752 597.99 33.9023 154.115 27.3473 -1251.46 GPRESSAVG: 502600 619.164 -50.9176 146.479 -47.8301 600.268 41.5179 149.337 15.0927 -1252.45 ENERGY: 502600 6440.5584 12353.6450 5053.7550 270.3509 -113386.9593 1087.6075 1.7121 0.0000 34956.8340 -53222.4963 306.2700 -88179.3304 -53035.7809 308.0173 -12449.5169 -224.4404 455971.2374 -10.5453 -11.0050 SMD 502700 -11.0742 -12.6092 4.04197 0 0 -256.445 PRESSURE: 502700 -11739.2 211.917 -10.2328 211.917 -11717.8 42.6436 -7.03133 31.6462 -13586.8 GPRESSURE: 502700 471.593 14.1997 14.0429 43.9666 584.298 -147.571 -124.58 5.86023 -1157.12 PRESSAVG: 502700 678.814 -32.5367 116.64 -32.5367 611.342 71.2742 115.789 63.5855 -1216.38 GPRESSAVG: 502700 673.854 -26.4013 114.043 -40.2329 600.454 61.6395 121.512 66.851 -1209.75 ENERGY: 502700 6311.5531 12267.3236 5042.2932 257.2516 -113520.4012 1308.0133 1.3185 0.0000 35119.2603 -53213.3876 307.6931 -88332.6479 -53029.4355 308.7275 -12347.9081 -33.7444 455557.7217 24.5921 21.5202 SMD 502800 -11.4919 -13.0659 3.90787 0 0 -247.197 PRESSURE: 502800 -11398.1 232.966 -368.063 232.966 -12115.7 100.706 -361.201 94.4836 -13910.3 GPRESSURE: 502800 880.726 221.135 -127.792 195.707 288.152 62.2518 -41.7864 45.094 -1355.71 PRESSAVG: 502800 634.272 -37.6391 130.785 -37.6391 617.09 -5.10879 137.616 -14.0588 -1300.45 GPRESSAVG: 502800 641.585 -32.5082 140.944 -43.0563 624.544 -6.66195 127.848 -16.1731 -1306.78 ENERGY: 502800 6407.4551 12260.3247 5113.4891 254.2626 -113684.8808 1283.7285 0.7052 0.0000 35111.8755 -53253.0400 307.6284 -88364.9156 -53070.7971 308.4518 -12474.6888 -62.2781 455032.9648 -16.3628 -13.5504 SMD 502900 -12.1888 -13.7958 4.29517 0 0 -274.176 PRESSURE: 502900 -11952.6 13.4389 36.4559 13.4389 -11750.1 154.446 52.8868 150.38 -13457.6 GPRESSURE: 502900 193.984 114.344 -47.5418 106.301 396.821 -69.2395 155.606 -66.5634 -1353.4 PRESSAVG: 502900 764.194 -22.8178 0.981446 -22.8178 550.844 1.62845 11.0907 -5.74 -1214.47 GPRESSAVG: 502900 752.749 -28.4983 -6.10851 -17.7379 552.791 17.1226 12.242 -4.00922 -1211.72 ENERGY: 502900 6405.8052 12333.0015 5103.3521 222.3034 -113974.5626 1359.6494 1.5488 0.0000 35219.9836 -53328.9187 308.5756 -88548.9022 -53143.0728 308.3526 -12386.7522 -254.1981 454892.0263 33.5224 31.2735 SMD 503000 -12.0908 -13.8394 4.33161 0 0 -276.777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 503000 -11455.8 -176.684 -107.986 -176.684 -11521.6 126.429 -95.1896 134.283 -13088.4 GPRESSURE: 503000 748.002 57.2711 -73.9786 -208.403 729.07 82.4009 -82.4944 -55.2352 -1005.35 PRESSAVG: 503000 731.619 -74.4167 125.881 -74.4167 557.012 -27.5376 142.117 -22.5165 -1281.74 GPRESSAVG: 503000 731.341 -70.3717 119.452 -85.1927 552.853 -37.6377 141.618 -10.7072 -1286.46 TIMING: 503000 CPU: 11683.7, 0.0232172/step Wall: 11683.7, 0.0232172/step, 35.4514 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 503000 6334.9576 12188.3965 5092.6775 263.8964 -113862.5279 1464.5904 1.2723 0.0000 35184.2733 -53332.4639 308.2627 -88516.7372 -53153.9086 308.3778 -12021.9180 157.2408 455560.2562 2.2981 -0.7554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 503000 WRITING COORDINATES TO DCD FILE AT STEP 503000 WRITING COORDINATES TO RESTART FILE AT STEP 503000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 503000 FINISHED WRITING RESTART VELOCITIES SMD 503100 -11.9177 -13.8096 4.11385 0 0 -261.717 PRESSURE: 503100 -11057.4 -173.043 -100.65 -173.043 -11940.4 108.97 -81.2594 117.541 -13353.1 GPRESSURE: 503100 794.573 -65.0889 -97.9712 18.6763 299.947 381.21 -100.443 62.8145 -1298.66 PRESSAVG: 503100 742.246 -95.5365 -29.0046 -95.5365 557.17 -13.7832 -14.1688 -6.58432 -1395.23 GPRESSAVG: 503100 750.315 -94.6967 -18.5818 -83.1587 549.82 -1.953 -10.6752 -20.3853 -1388.64 ENERGY: 503100 6421.3568 12207.9729 5050.5314 253.3193 -113592.1834 1314.4916 1.0676 0.0000 34983.9629 -53359.4809 306.5077 -88343.4438 -53173.0850 307.9761 -12116.9363 -68.0468 455831.2800 -31.9374 -29.5025 SMD 503200 -12.264 -14.0334 4.15379 0 0 -264.561 PRESSURE: 503200 -11303.3 -223.486 144.296 -223.486 -12280.9 165.881 161.658 164.501 -13370.6 GPRESSURE: 503200 627.744 -273.106 -109.146 -98.4313 77.5904 216.269 -142.941 180.783 -1601.04 PRESSAVG: 503200 781.567 -47.1169 83.4987 -47.1169 382.059 -40.0435 102.309 -35.2852 -1255.45 GPRESSAVG: 503200 777.171 -59.4761 77.3541 -43.645 386.947 -60.605 103.858 -18.7046 -1261.99 ENERGY: 503200 6351.0436 12339.8330 5118.4125 231.8988 -113396.4658 1019.4716 1.0382 0.0000 35017.0642 -53317.7039 306.7977 -88334.7681 -53127.9389 307.6587 -12318.2979 -298.5669 455688.2644 -30.6067 -32.6250 SMD 503300 -12.0699 -13.23 4.26749 0 0 -272.531 PRESSURE: 503300 -11926.9 291.773 -79.6971 291.773 -12279.8 102.002 -72.1825 89.8152 -13940.1 GPRESSURE: 503300 781.293 -63.3887 -298.799 258.49 510.725 296.149 -50.6026 -34.4746 -1479.78 PRESSAVG: 503300 782.631 56.7607 59.6046 56.7607 447.987 75.0149 72.5183 68.5505 -1188.42 GPRESSAVG: 503300 786.642 61.214 61.4513 45.4297 457.141 84.7058 71.7791 49.9109 -1188.71 ENERGY: 503300 6422.3772 12350.3923 5064.6662 241.2400 -113854.4287 1410.0617 0.8808 0.0000 35100.5018 -53264.3087 307.5288 -88364.8105 -53085.4110 308.4051 -12715.6106 -62.5866 454855.8100 14.0670 18.3578 SMD 503400 -11.8687 -13.0729 4.30776 0 0 -275.398 PRESSURE: 503400 -11635.8 129.47 270.688 129.47 -11935.3 -131.579 278.612 -143.195 -13052.2 GPRESSURE: 503400 953.255 59.7916 185.204 122.019 749.609 -94.8149 250.49 -95.6363 -703.849 PRESSAVG: 503400 786.606 35.4666 15.2763 35.4666 439.405 86.7287 20.7583 74.9116 -1241.56 GPRESSAVG: 503400 784.03 43.2928 17.2002 37.7905 438.218 86.5156 22.8639 79.9226 -1243.34 ENERGY: 503400 6210.2787 12343.2355 5126.7079 238.1367 -113856.1538 1352.8550 1.9552 0.0000 35272.1384 -53310.8464 309.0325 -88582.9848 -53118.7927 308.6959 -12207.7597 333.0053 454800.3205 -5.1839 -7.0302 SMD 503500 -12.062 -13.7503 4.07989 0 0 -259.635 PRESSURE: 503500 -10986.5 205.457 198.808 205.457 -11992.2 114.39 202.492 117.295 -13312 GPRESSURE: 503500 1090.85 65.0394 139.988 -26.0505 411.734 116.5 225.894 200.48 -1194.52 PRESSAVG: 503500 743.325 -56.7367 43.0011 -56.7367 503.44 -11.8364 50.0059 -15.168 -1203.41 GPRESSAVG: 503500 744.996 -69.3805 43.9287 -46.9346 491.291 -20.6639 62.0842 -10.2531 -1201.92 ENERGY: 503500 6271.8942 12112.6746 5082.4228 241.6016 -113346.5170 1193.8912 0.8752 0.0000 35153.4432 -53289.7142 307.9926 -88443.1574 -53097.4947 307.9908 -12096.8820 102.6869 455441.3796 14.4507 11.4564 SMD 503600 -12.5342 -13.8858 4.39081 0 0 -281.307 PRESSURE: 503600 -11152.2 -235.964 368.221 -235.964 -11472.6 -84.8433 379.546 -73.2821 -12634.1 GPRESSURE: 503600 880.305 -174.432 268.172 -20.4286 787.401 55.6682 300.488 -2.33709 -534.792 PRESSAVG: 503600 720.512 -75.5613 45.6799 -75.5613 525.439 76.3962 50.3217 85.4687 -1204.31 GPRESSAVG: 503600 713.528 -63.9534 33.2353 -81.2863 522.99 91.2532 44.0123 85.7126 -1204.49 ENERGY: 503600 6271.5416 12112.0611 5110.6450 241.3142 -113853.0303 1404.0262 0.7527 0.0000 35343.0388 -53369.6506 309.6537 -88712.6894 -53172.2125 307.4624 -11752.9779 377.6380 454842.6813 13.8799 10.6762 SMD 503700 -12.2189 -13.7606 4.31217 0 0 -275.913 PRESSURE: 503700 -11220 250.23 126.782 250.23 -11005.6 -36.824 129.391 -35.7571 -13265.2 GPRESSURE: 503700 541.704 231.946 17.9532 344.23 965.209 35.7557 174.018 -10.8843 -1153.47 PRESSAVG: 503700 716.432 -75.9189 98.319 -75.9189 459.712 5.69938 104.317 13.1517 -1198.75 GPRESSAVG: 503700 716.546 -71.7991 108.256 -70.7725 463.419 8.20865 86.7818 13.1916 -1198.41 ENERGY: 503700 6415.0484 12131.6910 5047.7292 248.1503 -113664.9695 1118.3710 0.9018 0.0000 35370.2492 -53332.8285 309.8921 -88703.0778 -53148.4520 307.9860 -11830.2845 117.8134 454773.3954 -7.5362 -6.1468 SMD 503800 -11.9133 -13.3558 4.25643 0 0 -272.11 PRESSURE: 503800 -11636.5 34.4965 165.178 34.4965 -11494.8 10.2124 168.588 7.49802 -13531.8 GPRESSURE: 503800 365.057 -102.946 121.98 70.3729 556.565 101.679 32.2956 -149.173 -1447.57 PRESSAVG: 503800 732.512 9.60664 88.7971 9.60664 530.294 -30.1084 92.8823 -29.7688 -1238.06 GPRESSAVG: 503800 740.835 1.22491 95.8418 10.7495 535.69 -40.752 98.4544 -28.859 -1241.57 ENERGY: 503800 6369.9717 12224.9007 5047.3867 238.7317 -113565.7887 1124.5985 0.1716 0.0000 35158.2728 -53401.7549 308.0349 -88560.0278 -53219.6598 307.7394 -12221.0499 -175.3145 455666.4691 8.2475 11.6524 SMD 503900 -11.9676 -13.3763 4.07303 0 0 -259.436 PRESSURE: 503900 -11035.1 -118.41 -106.482 -118.41 -11479.1 100.482 -98.2662 91.865 -13322.2 GPRESSURE: 503900 1277.54 -114.778 123.504 -175.859 602.142 35.958 -68.7832 -68.2032 -975.425 PRESSAVG: 503900 678.291 -44.2579 -45.1238 -44.2579 583.001 66.6502 -39.8789 57.7687 -1246.79 GPRESSAVG: 503900 681.057 -40.6001 -52.0628 -59.6854 584.756 74.233 -30.7026 47.7104 -1244.56 ENERGY: 503900 6343.6424 12290.8781 5078.9129 260.1657 -113765.5541 1343.7555 0.4920 0.0000 35131.9690 -53315.7385 307.8045 -88447.7075 -53128.1600 308.5624 -11945.4430 301.4186 454841.2492 4.8350 7.0843 SMD 504000 -12.3045 -13.8313 4.04943 0 0 -257.866 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 504000 -11763.2 -24.2968 121.918 -24.2968 -11501.4 37.5954 118.936 34.8284 -13272.9 GPRESSURE: 504000 656.386 80.3408 205.846 60.9546 795.573 35.2008 25.1661 8.28974 -1030.38 PRESSAVG: 504000 754.728 -85.8427 -68.8904 -85.8427 569.566 39.4988 -63.2296 32.9659 -1337.29 GPRESSAVG: 504000 755.598 -91.6085 -66.3775 -73.1812 571.038 36.6137 -69.2688 41.3146 -1328.74 TIMING: 504000 CPU: 11706.9, 0.0231976/step Wall: 11706.9, 0.0231976/step, 35.4149 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 504000 6317.6692 12165.1891 5081.4189 246.2576 -113610.0327 1367.5086 0.4054 0.0000 35090.2630 -53341.3208 307.4391 -88431.5838 -53157.8093 308.0397 -12179.1414 140.5275 455809.3564 -4.3319 -0.7012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 504000 WRITING COORDINATES TO DCD FILE AT STEP 504000 WRITING COORDINATES TO RESTART FILE AT STEP 504000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 504000 FINISHED WRITING RESTART VELOCITIES SMD 504100 -12.1693 -13.7757 3.87091 0 0 -245.533 PRESSURE: 504100 -11643.1 -199.197 44.8118 -199.197 -11917.5 -103.69 45.2592 -100.175 -14035.5 GPRESSURE: 504100 672.162 -359.873 14.5406 -136.079 347.429 50.0494 -6.95939 99.814 -1507.92 PRESSAVG: 504100 739.336 -81.7836 56.6855 -81.7836 574.603 -76.4148 52.2902 -71.9037 -1221.26 GPRESSAVG: 504100 737.747 -84.4266 56.8795 -89.3374 569.678 -74.6819 53.2921 -74.2408 -1224.31 ENERGY: 504100 6291.0637 12239.7278 5030.9213 235.8520 -113796.8216 1424.7662 0.3391 0.0000 35158.4528 -53415.6987 308.0365 -88574.1515 -53227.3607 307.6998 -12532.0734 -162.7766 455896.7035 30.8937 27.7033 SMD 504200 -12.1417 -13.702 4.09241 0 0 -260.992 PRESSURE: 504200 -12145.8 -167.526 256.381 -167.526 -11799.7 -141.697 258.067 -146.134 -14501.2 GPRESSURE: 504200 244.479 -115.159 299.559 -156.189 444.571 -146.398 215.136 170.865 -2003.55 PRESSAVG: 504200 786.246 -95.6015 120.834 -95.6015 532.8 35.5349 121.959 32.3468 -1290.22 GPRESSAVG: 504200 785.895 -100.519 126.017 -83.115 536.634 30.2469 115.961 30.8819 -1306.46 ENERGY: 504200 6414.4247 12234.7031 5083.7634 240.0829 -113730.6061 1306.8536 0.5300 0.0000 35028.8768 -53421.3714 306.9012 -88450.2482 -53239.4025 308.2036 -12815.5423 -438.1659 455581.3368 9.6098 5.3554 LDB: ============= START OF LOAD BALANCING ============== 11756 LDB: ============== END OF LOAD BALANCING =============== 11756 SMD 504300 -12.0512 -13.4717 4.3015 0 0 -275.588 PRESSURE: 504300 -11636.7 38.2762 -301.191 38.2762 -11434.4 -366.278 -297.82 -371.298 -14043.9 GPRESSURE: 504300 600.1 75.0969 -206.973 50.7017 655.971 -297.473 -310.987 -77.2846 -1712.19 PRESSAVG: 504300 712.521 -118.951 52.0682 -118.951 563.402 -41.9223 56.0928 -44.8981 -1373.22 GPRESSAVG: 504300 712.519 -105.2 53.3358 -127.126 555.134 -47.4512 51.2279 -37.5537 -1364.64 ENERGY: 504300 6438.0508 12296.9320 5012.4113 269.1663 -113487.5281 1064.0742 0.2138 0.0000 35010.7110 -53395.9687 306.7421 -88406.6797 -53207.9459 307.7597 -12371.6371 -152.0412 456123.2673 -32.4320 -32.3274 LDB: ============= START OF LOAD BALANCING ============== 11758.3 LDB: TIME 11758.3 LOAD: AVG 1.5409 MAX 1.58438 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2579 LDB: TIME 11758.3 LOAD: AVG 1.5409 MAX 1.58438 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2579 LDB: ============== END OF LOAD BALANCING =============== 11758.3 SMD 504400 -12.0089 -13.3196 4.01182 0 0 -255.531 PRESSURE: 504400 -11380.8 -213.976 -86.4223 -213.976 -11370.5 19.7062 -78.2423 19.9347 -13458.2 GPRESSURE: 504400 863.391 -235.489 -86.228 -210.747 905.748 -92.1904 -45.739 85.8482 -1282.02 PRESSAVG: 504400 724.6 -63.2445 -1.81998 -63.2445 586.201 -74.0827 3.50031 -78.4084 -1328.08 GPRESSAVG: 504400 725.048 -62.7492 -5.09387 -59.8077 589.305 -59.9237 17.2508 -84.8915 -1329.37 ENERGY: 504400 6435.4769 12261.0771 5032.4249 252.3561 -113769.3919 1324.1281 0.5486 0.0000 35034.9887 -53428.3914 306.9548 -88463.3802 -53246.1363 307.9400 -12069.8289 162.3734 454578.4947 -5.7609 -5.0054 SMD 504500 -12.0864 -13.8364 4.0926 0 0 -261.213 PRESSURE: 504500 -11858.9 -37.8734 -48.8531 -37.8734 -12089.8 -75.1195 -36.948 -69.8074 -13068.1 GPRESSURE: 504500 560.769 -75.4568 155.258 56.1962 280.201 -41.6558 88.0553 40.0416 -1154.54 PRESSAVG: 504500 717.776 -48.2829 103.478 -48.2829 472.575 -19.4735 111.414 -18.6223 -1212.27 GPRESSAVG: 504500 705.74 -59.0085 100.49 -49.9326 476.076 -34.7777 110.209 -18.9623 -1209.66 ENERGY: 504500 6483.5015 12275.2230 5054.3014 273.2540 -113910.8575 1259.4930 1.2245 0.0000 35206.3719 -53357.4881 308.4563 -88563.8600 -53174.1099 307.6762 -12338.9184 -104.5244 454926.2295 -7.3070 -9.2820 SMD 504600 -12.4621 -13.4474 4.20236 0 0 -268.909 PRESSURE: 504600 -11833.7 -304.487 165.643 -304.487 -11719.1 -330.404 165.613 -324.077 -12595.7 GPRESSURE: 504600 552.087 -84.1993 189.872 -140.443 455.848 -324.11 181.491 -328.115 -803.307 PRESSAVG: 504600 683.046 -57.7179 59.9186 -57.7179 590.194 -108.187 66.9365 -100.66 -1166.55 GPRESSAVG: 504600 686.569 -56.8268 63.4369 -52.7786 589.96 -100.629 55.1172 -101.194 -1164.49 ENERGY: 504600 6329.2045 12209.8418 5100.4034 270.9880 -113718.5014 1104.6703 1.9015 0.0000 35322.3719 -53379.1200 309.4727 -88701.4919 -53188.6835 308.4404 -12049.4898 68.2094 454192.5167 35.5630 37.3453 SMD 504700 -12.4608 -13.1392 4.27251 0 0 -273.852 PRESSURE: 504700 -11579.4 12.3225 121.764 12.3225 -11804.3 -11.413 113.117 2.66579 -13356 GPRESSURE: 504700 558.745 -40.7422 -102.004 215.137 289.317 -268.018 180.355 -25.3005 -1526.72 PRESSAVG: 504700 633.931 -77.7008 3.18791 -77.7008 615.362 -85.134 -5.17357 -75.3318 -1190.66 GPRESSAVG: 504700 633.314 -78.3695 2.71773 -82.5088 617.599 -78.4563 0.59511 -73.2031 -1189.1 ENERGY: 504700 6265.3203 12300.3836 5093.4733 254.7755 -113534.6957 1018.0093 1.9394 0.0000 35160.1565 -53440.6377 308.0514 -88600.7943 -53251.8127 308.2456 -12246.5947 -226.2207 455012.9649 19.5455 20.6044 SMD 504800 -11.9451 -13.3995 4.21965 0 0 -270.249 PRESSURE: 504800 -10861.6 28.5249 -3.91861 28.5249 -11466.6 104.481 -14.1802 108.105 -12781.2 GPRESSURE: 504800 1040.65 125.517 -56.9469 62.0509 824.998 118.026 72.6474 54.9216 -747.812 PRESSAVG: 504800 493.425 -81.3786 137.084 -81.3786 564.927 -5.93313 128.058 2.67693 -1130.48 GPRESSAVG: 504800 500.123 -92.4789 138.219 -83.074 553.339 -14.78 128.411 8.05516 -1127.23 ENERGY: 504800 6245.3384 12175.9436 5062.3072 237.4061 -113498.9418 1190.3612 1.4609 0.0000 35165.5410 -53420.5835 308.0986 -88586.1244 -53232.3365 308.0412 -11703.1061 372.6109 454633.0196 -24.0422 -24.5908 SMD 504900 -12.4359 -13.4733 3.70161 0 0 -234.325 PRESSURE: 504900 -11225.3 -131.317 278.426 -131.317 -11743.4 -224.185 284.994 -225.66 -12980 GPRESSURE: 504900 672.332 25.4682 168.832 7.79497 780.623 20.8233 264.043 -19.5736 -997.72 PRESSAVG: 504900 624.612 -41.8691 180.062 -41.8691 583.87 30.9739 182.854 34.5316 -1141.49 GPRESSAVG: 504900 626.496 -23.3756 178.997 -38.6709 600.232 36.0094 180.318 21.5684 -1150.29 ENERGY: 504900 6361.3987 12190.8740 5101.8808 254.9866 -113811.6836 1334.7992 0.8125 0.0000 35180.7234 -53386.2085 308.2316 -88566.9319 -53202.8305 307.5777 -11982.9256 151.7450 454743.5085 22.3318 25.4793 SMD 505000 -12.3716 -13.6888 4.24533 0 0 -272.172 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 505000 -11615.5 -296.968 -290.747 -296.968 -12001.2 -140.217 -284.444 -136.135 -13597.2 GPRESSURE: 505000 572.264 -86.3564 -251.563 -322.885 282.602 -129.498 -372.299 -75.7006 -1380.7 PRESSAVG: 505000 544.093 -80.8953 -18.545 -80.8953 662.03 14.7848 -12.3309 15.0923 -1207.81 GPRESSAVG: 505000 550.836 -86.9982 -18.2496 -82.539 657.807 8.85327 -8.01136 25.9914 -1206.33 TIMING: 505000 CPU: 11730.3, 0.0233461/step Wall: 11730.3, 0.0233461/step, 35.6353 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 505000 6426.5542 12299.7356 5054.0709 255.6225 -113525.5789 1162.9774 0.7058 0.0000 34964.7024 -53361.2101 306.3390 -88325.9125 -53179.7599 307.9553 -12404.6597 -175.2774 455583.7266 -0.5618 0.7721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 505000 WRITING COORDINATES TO DCD FILE AT STEP 505000 WRITING COORDINATES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART VELOCITIES SMD 505100 -12.1792 -13.4409 4.28041 0 0 -274.679 PRESSURE: 505100 -11528.4 -12.2224 189.201 -12.2224 -11058.6 285.425 204.378 284.118 -13077.5 GPRESSURE: 505100 1074.96 -101.691 241.847 -27.9918 1167.39 45.9933 312.61 189.391 -762.983 PRESSAVG: 505100 592.492 -50.849 78.6262 -50.849 556.348 -24.5113 88.1606 -22.7918 -1311.73 GPRESSAVG: 505100 585.491 -52.0617 72.5155 -50.3092 548.232 -13.5958 87.1762 -30.1772 -1310.68 ENERGY: 505100 6330.9363 12192.2318 5067.8968 250.4574 -113771.4586 1419.5348 1.8406 0.0000 35102.1217 -53406.4391 307.5430 -88508.5608 -53221.4599 307.8547 -11888.1674 493.1211 454850.0345 -54.2959 -58.9842 SMD 505200 -12.1242 -13.4516 4.08405 0 0 -261.106 PRESSURE: 505200 -12419.1 -6.52823 274.238 -6.52823 -11894.2 -197.465 290.724 -198.749 -13402.7 GPRESSURE: 505200 135.153 -177.685 126.876 -74.6713 289.062 -271.795 250.788 -84.4929 -1303.2 PRESSAVG: 505200 718.124 7.82338 61.5254 7.82338 603.694 36.4307 77.9034 34.9072 -1257.25 GPRESSAVG: 505200 707.587 10.4406 76.1701 7.28011 604.525 25.2098 78.6533 36.124 -1252.46 ENERGY: 505200 6374.3422 12189.4144 5090.3712 251.1305 -113460.8581 1054.6737 1.5837 0.0000 35110.1673 -53389.1752 307.6134 -88499.3425 -53200.9838 306.7415 -12572.0021 -292.9958 456361.2277 21.5211 19.8827 SMD 505300 -12.0784 -13.1177 4.08014 0 0 -260.904 PRESSURE: 505300 -11777.9 286.857 183.922 286.857 -11734.9 347.778 195.74 349.816 -13637.4 GPRESSURE: 505300 676.599 387.925 41.1542 278.494 489.456 439.274 -48.0451 265.688 -1485.55 PRESSAVG: 505300 624.623 -86.2527 145.691 -86.2527 654.767 -55.1014 160.764 -54.4177 -1206.78 GPRESSAVG: 505300 633.649 -87.5512 131.151 -84.7489 657.741 -43.0139 162.582 -58.2435 -1215.55 ENERGY: 505300 6463.0872 12290.6913 5070.4087 259.9181 -113562.0725 1152.0070 0.7910 0.0000 34927.5549 -53397.6142 306.0135 -88325.1691 -53219.3915 308.1883 -12383.3978 -106.4969 455885.5134 24.2021 25.2802 SMD 505400 -11.9308 -13.2158 4.19642 0 0 -269.052 PRESSURE: 505400 -11362.2 43.0225 209.316 43.0225 -11502.8 100.406 212.942 106.338 -13485.1 GPRESSURE: 505400 853.568 34.3142 75.0726 137.256 648.046 21.2165 47.5684 78.9852 -1342.92 PRESSAVG: 505400 632.186 -15.4205 63.5809 -15.4205 606.592 62.3211 67.2463 68.2908 -1215.83 GPRESSAVG: 505400 630.271 -8.19938 73.662 -10.4438 607.828 48.7528 59.7943 72.8432 -1215.84 ENERGY: 505400 6436.6848 12360.1581 5010.7414 234.2668 -113746.2232 1297.6621 0.3329 0.0000 35075.7984 -53330.5787 307.3123 -88406.3771 -53153.8041 308.0424 -12116.6934 52.8993 454607.3371 7.6507 7.4207 SMD 505500 -12.1402 -12.6427 4.44672 0 0 -286.512 PRESSURE: 505500 -11883.1 77.3877 49.4189 77.3877 -11677.5 52.2796 61.1909 54.1506 -13661.8 GPRESSURE: 505500 269.541 -10.6773 -103.338 77.4487 517.741 -6.95185 -81.6991 64.0198 -1664.01 PRESSAVG: 505500 536.361 -29.2477 65.682 -29.2477 744.488 113.775 75.1761 117.818 -1257.36 GPRESSAVG: 505500 536.285 -34.6528 56.0516 -33.0965 737.573 120.661 82.6891 124.81 -1254.74 ENERGY: 505500 6367.5903 12089.0901 5131.6884 239.4488 -113519.2952 1279.8121 0.3941 0.0000 35048.4830 -53362.7886 307.0730 -88411.2716 -53180.0060 308.2331 -12407.4493 -292.2423 455792.7740 7.8284 6.3718 SMD 505600 -11.9297 -13.0185 4.60592 0 0 -297.642 PRESSURE: 505600 -11591.5 -283.307 3.099 -283.307 -11356.9 -233.316 14.264 -237.931 -13425.1 GPRESSURE: 505600 703.36 -194.019 1.30614 -324.219 984.712 -161.086 12.3019 -156.813 -1162.23 PRESSAVG: 505600 670.81 -66.3233 89.104 -66.3233 569.089 -47.1017 99.1335 -45.695 -1196.47 GPRESSAVG: 505600 662.933 -69.3886 93.8109 -64.7675 580.204 -39.6086 98.5718 -60.1943 -1193.49 ENERGY: 505600 6333.0586 12072.0963 5049.3629 253.3625 -113902.8212 1462.3973 0.9135 0.0000 35493.8848 -53237.7453 310.9753 -88731.6300 -53052.8000 308.8220 -12124.5031 175.2799 455009.0190 14.4775 16.5499 SMD 505700 -12.8197 -13.0942 4.7703 0 0 -309.133 PRESSURE: 505700 -11783.5 -237.038 -279.639 -237.038 -11769.8 162.553 -277.909 169.26 -13308.5 GPRESSURE: 505700 504.078 -273.439 -56.7352 -217.826 361.121 89.2256 -81.5854 164.187 -1295.12 PRESSAVG: 505700 608.675 -151.99 44.9303 -151.99 600.279 -23.9232 52.306 -27.2172 -1337.94 GPRESSAVG: 505700 617.51 -153.492 45.6386 -149.521 590.717 -22.1526 61.7413 -25.8709 -1344.43 ENERGY: 505700 6443.4733 12129.1388 5059.2020 253.9406 -113550.8421 1235.1826 0.1047 0.0000 35190.1951 -53239.6051 308.3146 -88429.8001 -53053.9457 308.6453 -12287.2830 -143.3054 454938.7387 -42.9953 -45.4005 SMD 505800 -12.5873 -13.5642 4.35136 0 0 -280.095 PRESSURE: 505800 -11450 -80.2423 -51.4882 -80.2423 -11246.3 -106.134 -47.7067 -103.881 -13914.8 GPRESSURE: 505800 547.963 -138.786 117.409 171.804 673.647 -59.1326 21.8258 -33.8376 -1570.33 PRESSAVG: 505800 715.842 45.3218 105.366 45.3218 587.281 -5.15126 109.483 2.28184 -1177.83 GPRESSAVG: 505800 710.434 52.5276 109.6 36.799 587.426 -8.97083 99.2941 6.15153 -1174.69 ENERGY: 505800 6425.8636 12120.2772 5057.5104 250.1977 -113480.7147 1148.8611 0.2734 0.0000 35238.2835 -53239.4478 308.7359 -88477.7313 -53053.6314 308.2516 -12203.7007 -116.2401 455738.4163 41.7653 41.0556 SMD 505900 -12.557 -13.6046 4.23623 0 0 -272.165 PRESSURE: 505900 -11411.3 -82.9289 201 -82.9289 -11609.9 164.531 212.59 176.237 -13485.8 GPRESSURE: 505900 727.092 -61.641 67.1874 38.8153 443.425 59.1632 -55.7619 166.551 -1308.39 PRESSAVG: 505900 699.829 -41.7285 49.6427 -41.7285 595.843 9.44492 58.6426 14.7565 -1329.95 GPRESSAVG: 505900 705.696 -41.6307 40.2423 -37.6044 602.384 -10.4366 43.1111 24.2617 -1318.15 ENERGY: 505900 6272.3709 12118.1307 5092.7774 255.4467 -113479.2695 1106.9900 0.8562 0.0000 35324.7761 -53307.9216 309.4937 -88632.6977 -53116.6216 308.5162 -12168.9827 -45.9587 454848.6313 -11.4268 -3.3557 SMD 506000 -12.8233 -13.6599 4.32374 0 0 -278.315 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 506000 -11688.1 -230.337 156.149 -230.337 -12211.3 194.348 171.652 202.791 -13573.7 GPRESSURE: 506000 533.964 -88.8451 -53.6587 -225.005 125.424 259.819 193.254 172.933 -1297.55 PRESSAVG: 506000 804.221 16.1428 49.1681 16.1428 482.536 105.98 59.1929 115.613 -1239.06 GPRESSAVG: 506000 804.055 16.5658 51.6844 16.6206 483.099 113 77.815 104.639 -1249.42 TIMING: 506000 CPU: 11753.6, 0.0232948/step Wall: 11753.6, 0.0232948/step, 35.5505 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 506000 6425.8230 12194.1014 5095.3706 235.2113 -113517.6460 1084.6829 0.7076 0.0000 35244.1982 -53237.5510 308.7877 -88481.7492 -53057.0206 309.0643 -12491.0269 -212.7209 455500.2187 15.8983 12.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 506000 WRITING COORDINATES TO DCD FILE AT STEP 506000 WRITING COORDINATES TO RESTART FILE AT STEP 506000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 506000 FINISHED WRITING RESTART VELOCITIES SMD 506100 -12.7956 -13.9709 4.41803 0 0 -284.936 PRESSURE: 506100 -11467.3 -295.89 129.732 -295.89 -11318.7 -85.418 147.752 -72.379 -12968.9 GPRESSURE: 506100 777.081 -223.711 0.885855 -247.865 879.977 15.7377 69.4798 153.355 -895.558 PRESSAVG: 506100 621.193 -125.798 -21.5813 -125.798 571.482 50.6279 1.9344 60.6836 -1174.77 GPRESSAVG: 506100 612.619 -135.65 -26.3554 -121.79 565.472 53.9943 1.11032 69.4545 -1176.92 ENERGY: 506100 6352.3927 12304.5293 5096.3191 244.5701 -113511.3454 1244.6499 1.4532 0.0000 35047.1986 -53220.2326 307.0618 -88267.4313 -53034.7814 308.2756 -11918.2796 253.8334 456384.8925 5.9689 0.3913 SMD 506200 -12.4726 -13.5844 4.38206 0 0 -282.506 PRESSURE: 506200 -11575.8 -543.768 212.026 -543.768 -10955.8 -170.365 215.269 -153.582 -13448.8 GPRESSURE: 506200 592.702 -275.135 227.894 -405.605 943.707 -74.0954 240.942 -238.42 -1210.79 PRESSAVG: 506200 678.748 -140.301 -15.0933 -140.301 524.927 2.80953 -5.57296 17.2885 -1221.25 GPRESSAVG: 506200 681.867 -133.754 -12.5604 -144.141 524.133 11.073 -19.2673 3.64725 -1208.26 ENERGY: 506200 6330.3190 12213.3105 5114.2974 247.9452 -113791.2485 1500.3575 0.7978 0.0000 35128.7069 -53255.5142 307.7759 -88384.2211 -53069.9855 308.1044 -11993.4823 108.5385 455698.7790 -5.8589 -0.7523 SMD 506300 -12.3974 -13.3573 4.53915 0 0 -293.49 PRESSURE: 506300 -11731.2 -120.219 141.457 -120.219 -11537.6 -27.43 150.552 -9.48498 -13291.6 GPRESSURE: 506300 590.308 -105.231 238.825 -78.7035 440.568 -14.6686 279.686 167.907 -1249.24 PRESSAVG: 506300 571.82 -145.797 31.3663 -145.797 584.126 14.167 36.2146 31.7204 -1226.76 GPRESSAVG: 506300 573.984 -144.39 40.9725 -145.567 584.195 1.78536 37.7197 45.7489 -1238.9 ENERGY: 506300 6448.7934 12159.6259 5074.8171 254.9698 -113353.7217 1146.4947 0.8487 0.0000 34948.3947 -53319.7774 306.1961 -88268.1720 -53137.1511 307.9844 -12186.7973 -72.7898 455949.5006 -23.6045 -26.9055 SMD 506400 -12.4236 -13.2584 4.56463 0 0 -295.329 PRESSURE: 506400 -11746.6 -297.495 355.744 -297.495 -11931 422.449 365.501 447.844 -13764.8 GPRESSURE: 506400 738.919 -243.303 182.45 -131.265 376.525 236.75 355.096 294.268 -1221.8 PRESSAVG: 506400 688.848 -176.426 -54.5727 -176.426 626.752 84.426 -47.4052 105.506 -1265.29 GPRESSAVG: 506400 689.793 -162.741 -50.0249 -181.634 632.491 86.6995 -34.1314 100.966 -1261.11 ENERGY: 506400 6356.7748 12170.0227 5098.7256 269.3393 -113470.8583 1172.5242 1.5166 0.0000 35121.8783 -53280.0767 307.7161 -88401.9551 -53088.2814 307.7080 -12480.8121 -35.4538 455270.3377 16.7712 20.3916 SMD 506500 -12.2899 -13.4915 4.60184 0 0 -297.984 PRESSURE: 506500 -11248.2 -126.223 143.066 -126.223 -11148.1 234.343 154.496 248.853 -13300.1 GPRESSURE: 506500 1157.05 -23.4237 -50.1324 -155.35 904.295 238.661 78.4693 149.096 -1033.16 PRESSAVG: 506500 771.812 -142.87 95.416 -142.87 617.341 188.432 106.756 209.456 -1316.15 GPRESSAVG: 506500 769.171 -161.448 81.1111 -149.317 611.841 184.935 105.102 207.715 -1315.39 ENERGY: 506500 6437.6110 12290.1667 5060.3173 264.4108 -113637.8403 1286.8470 0.7727 0.0000 34960.7693 -53336.9455 306.3045 -88297.7148 -53153.4270 308.6931 -11898.8019 342.7269 455056.1074 24.3334 21.8722 SMD 506600 -12.5529 -13.1896 4.58085 0 0 -296.595 PRESSURE: 506600 -11470.5 -146.794 -250.802 -146.794 -11846.3 242.844 -239.669 253.773 -13413.6 GPRESSURE: 506600 769.483 -278.581 -168.346 -84.8178 497.797 170.754 -60.3709 243.634 -1281.69 PRESSAVG: 506600 694.061 -63.9234 55.5066 -63.9234 480.119 85.3707 64.8443 98.7769 -1254.46 GPRESSAVG: 506600 689.872 -63.4853 51.6238 -57.4021 484.158 93.0293 65.1891 100.238 -1263.14 ENERGY: 506600 6372.1484 12184.3003 5178.0564 248.4709 -113904.0754 1342.7320 1.2745 0.0000 35229.6475 -53347.4452 308.6603 -88577.0928 -53159.4732 307.8032 -12243.4444 -4.8048 455476.5388 -26.7599 -29.7041 SMD 506700 -12.5109 -13.1599 4.33523 0 0 -279.599 PRESSURE: 506700 -11417.9 60.3196 -238.094 60.3196 -11770 380.975 -234.614 379.037 -13923.5 GPRESSURE: 506700 638.221 -196.039 -83.1231 30.6702 328.707 333.571 -83.8668 540.877 -1661.43 PRESSAVG: 506700 643.202 -155.952 52.1488 -155.952 522.415 153.593 59.3932 158.4 -1177.5 GPRESSAVG: 506700 651.21 -152.096 62.063 -152.604 524.831 153.174 62.0989 157.659 -1185.95 ENERGY: 506700 6455.0885 12196.1969 5102.2271 254.8479 -113805.3540 1282.5276 1.0439 0.0000 35312.8576 -53200.5643 309.3893 -88513.4220 -53004.2897 308.5799 -12370.4879 -231.4996 455593.3801 -3.9615 -3.3031 SMD 506800 -12.3857 -13.4346 4.25806 0 0 -274.307 PRESSURE: 506800 -10949 270.96 157.808 270.96 -11077.7 280.45 168.014 281.648 -13117.3 GPRESSURE: 506800 1059.85 -40.4794 70.9111 167.162 972.594 72.5261 8.94638 255.492 -931.118 PRESSAVG: 506800 756.643 -38.7069 -61.5142 -38.7069 435.397 110.353 -54.3283 111.237 -1090.03 GPRESSAVG: 506800 752.546 -44.3445 -68.8563 -41.2487 431.841 115.06 -55.914 104.614 -1073.82 ENERGY: 506800 6285.7913 12121.9856 5135.5135 243.0231 -113784.4252 1503.2718 0.6916 0.0000 35386.3230 -53107.8252 310.0330 -88494.1483 -52913.2015 309.6564 -11714.6581 367.1096 454964.1628 34.0044 36.8571 SMD 506900 -12.6563 -13.2225 4.11041 0 0 -264.118 PRESSURE: 506900 -11850.2 -67.5714 64.1856 -67.5714 -11999.1 125.475 82.1424 128.491 -13424.7 GPRESSURE: 506900 235.814 -47.226 123.954 83.9592 259.54 -61.2684 15.753 110.485 -1445.08 PRESSAVG: 506900 687.06 -37.4734 -33.3044 -37.4734 462.873 77.4028 -16.4359 78.1465 -1165.21 GPRESSAVG: 506900 692.844 -42.9633 -33.7877 -22.3078 466.151 72.7069 -18.8257 77.9635 -1177.55 ENERGY: 506900 6438.7454 12265.5344 5108.9193 250.8881 -113546.8899 1161.0862 1.0497 0.0000 35283.5321 -53037.1348 309.1324 -88320.6669 -52849.1772 308.8559 -12424.6579 -316.5761 455432.2418 -5.0939 -6.1837 SMD 507000 -13.0349 -13.8202 4.42107 0 0 -285.772 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 507000 -11410.4 132.583 -156.217 132.583 -11871.8 345.254 -136.139 349.828 -13411.9 GPRESSURE: 507000 829.678 164.472 -125.41 1.45714 520.989 122.491 -186.967 150.537 -921.6 PRESSAVG: 507000 657.282 -35.1683 -73.423 -35.1683 448.378 -26.1539 -52.3525 -21.0115 -1113.86 GPRESSAVG: 507000 665.579 -28.0842 -69.7099 -45.8976 444.997 -29.71 -46.8252 -16.9162 -1115 TIMING: 507000 CPU: 11776.8, 0.0232759/step Wall: 11776.8, 0.0232759/step, 35.5152 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 507000 6432.3365 12275.3895 5092.5167 253.5237 -113807.7880 1466.8616 1.5668 0.0000 35250.4783 -53035.1149 308.8428 -88285.5932 -52846.2355 309.7569 -12231.3394 143.0224 454543.0111 -2.7340 -1.4757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 507000 WRITING COORDINATES TO DCD FILE AT STEP 507000 WRITING COORDINATES TO RESTART FILE AT STEP 507000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 507000 FINISHED WRITING RESTART VELOCITIES SMD 507100 -12.7007 -13.9915 4.01682 0 0 -257.755 PRESSURE: 507100 -12369.4 -186.634 50.9383 -186.634 -11797.3 120.4 65.8964 117.298 -13368.6 GPRESSURE: 507100 76.1056 -100.519 30.8333 -43.1009 281.745 47.5007 -17.5096 4.11055 -1404.48 PRESSAVG: 507100 690.792 6.08796 -0.534574 6.08796 474.717 45.466 16.4072 44.7383 -1143.27 GPRESSAVG: 507100 675.983 9.13807 6.84111 2.99607 468.786 49.826 11.9133 38.6548 -1130.53 ENERGY: 507100 6395.6688 12192.2036 5064.6791 249.3989 -113524.5753 1153.0141 1.0819 0.0000 35339.4813 -53129.0476 309.6226 -88468.5289 -52948.5443 308.8477 -12511.7975 -348.8759 455447.9979 7.4123 4.7451 SMD 507200 -12.6609 -13.9128 3.95683 0 0 -253.656 PRESSURE: 507200 -11783.8 440.59 -28.4359 440.59 -11281 69.1342 -9.47139 67.0651 -12847.2 GPRESSURE: 507200 765.646 125.492 -232.786 231.401 842.618 -9.1316 -180.688 185.349 -968.454 PRESSAVG: 507200 460.862 63.6979 -50.0108 63.6979 583.448 66.5489 -33.1843 62.1876 -1131.66 GPRESSAVG: 507200 459.691 55.7655 -53.851 60.677 580.911 69.9162 -33.0848 69.9276 -1137.23 ENERGY: 507200 6335.4149 12192.4241 5065.7362 247.6269 -113335.3139 1235.1518 1.3197 0.0000 35162.3624 -53095.2778 308.0708 -88257.6402 -52908.1188 308.4867 -11970.6614 213.2700 455922.4465 -29.1176 -32.2102 SMD 507300 -12.0805 -13.6997 4.34107 0 0 -280.422 PRESSURE: 507300 -11938 249.854 -71.9082 249.854 -11876.5 120.234 -64.3513 118.157 -13100.1 GPRESSURE: 507300 325.39 123.437 -244.631 -0.643267 115.895 207.82 -20.3051 150.109 -1155.16 PRESSAVG: 507300 528.841 13.2307 4.87211 13.2307 613.951 -6.9597 17.8719 -9.60019 -995.867 GPRESSAVG: 507300 536.421 10.6954 1.8182 22.3264 621.621 -9.30201 16.0354 -6.41354 -1001.09 ENERGY: 507300 6372.9769 12248.4280 5024.4662 251.0892 -113046.6017 895.0711 0.6982 0.0000 35215.8310 -53038.0410 308.5392 -88253.8720 -52851.1493 308.6781 -12304.8680 -237.9588 455340.9399 48.9751 52.3169 SMD 507400 -11.9129 -13.3777 4.29497 0 0 -277.289 PRESSURE: 507400 -11601.9 -57.7625 414.058 -57.7625 -11420.3 38.8576 422.497 39.5459 -12944.8 GPRESSURE: 507400 512.363 -13.9041 293.614 -28.2442 583.306 -3.66737 333.109 145.372 -1017.2 PRESSAVG: 507400 509.467 21.3789 28.9194 21.3789 592.539 1.57173 37.1825 2.54567 -1158.92 GPRESSAVG: 507400 504.621 26.8066 29.363 16.1753 592.188 -3.34882 34.9313 4.28244 -1150.04 ENERGY: 507400 6364.8302 12144.2997 5103.6321 256.2016 -113341.2807 1071.5393 1.0399 0.0000 35336.6217 -53063.1164 309.5975 -88399.7381 -52880.6958 309.2361 -11989.0304 26.1562 455480.2370 -18.9728 -17.7454 SMD 507500 -11.6653 -12.9513 4.34007 0 0 -280.491 PRESSURE: 507500 -11356.9 181.375 336.787 181.375 -11293.6 -350.416 343.052 -350.264 -12873.6 GPRESSURE: 507500 976.236 153.327 338.305 90.7426 1036.65 -141.8 150.312 -80.0993 -930.468 PRESSAVG: 507500 503.145 45.6652 94.9612 45.6652 603.22 11.2068 97.8487 8.9698 -1152.91 GPRESSAVG: 507500 505.408 45.1 97.7665 48.626 606.048 14.4718 103.464 5.7644 -1152.39 ENERGY: 507500 6446.4269 12306.2867 5081.9387 260.2707 -113608.0280 1434.5948 1.4552 0.0000 35003.5368 -53073.5182 306.6792 -88077.0550 -52889.4135 308.9776 -11841.3905 360.8066 455035.4948 -15.5152 -13.6432 SMD 507600 -11.3601 -12.704 4.77222 0 0 -310.587 PRESSURE: 507600 -12153.1 183.482 319.483 183.482 -11869 -310.84 332.421 -313.783 -13589.9 GPRESSURE: 507600 216.875 155.473 94.9246 85.823 380.921 -115.623 5.21157 -238.353 -1644.04 PRESSAVG: 507600 539.622 36.7056 -16.8117 36.7056 584.467 -45.5846 -4.8745 -46.6177 -1040.12 GPRESSAVG: 507600 536.286 49.3569 -22.4325 33.1221 588.19 -49.339 -18.4507 -55.3529 -1044.96 ENERGY: 507600 6380.6864 12240.8138 5054.3242 251.9592 -113225.7242 978.1088 1.9954 0.0000 35219.2724 -53098.5640 308.5694 -88317.8365 -52906.8319 308.5095 -12537.3614 -348.7477 455971.9460 27.9889 26.5049 SMD 507700 -11.4169 -12.7097 4.47359 0 0 -289.907 PRESSURE: 507700 -12505 -141.221 100.594 -141.221 -11044.6 -180.646 106.485 -183.616 -12995.1 GPRESSURE: 507700 322.807 -18.9765 -58.0811 -23.4043 988.05 -148.291 19.8981 -121.873 -869.221 PRESSAVG: 507700 462.686 -41.4871 107.532 -41.4871 576.419 18.9931 117.161 13.818 -1117.75 GPRESSAVG: 507700 469.254 -51.6096 100.617 -32.8836 564.112 14.2351 124.804 13.1185 -1117.56 ENERGY: 507700 6402.3438 12237.9566 5044.9547 250.7560 -113357.4850 1185.7312 1.8690 0.0000 35076.4303 -53157.4434 307.3179 -88233.8737 -52974.8300 307.5286 -12181.5707 147.2120 455498.9274 -26.2143 -28.0665 SMD 507800 -11.8124 -13.2098 4.35504 0 0 -281.74 PRESSURE: 507800 -12313.4 -193.278 91.5527 -193.278 -12004.7 62.591 99.0869 68.179 -13583.2 GPRESSURE: 507800 153.869 -141.344 -9.54297 -15.2219 357.001 6.6629 282.718 90.1754 -1450.04 PRESSAVG: 507800 441.293 -39.688 82.374 -39.688 622.88 48.8234 87.5911 48.8078 -1101.4 GPRESSAVG: 507800 431.777 -36.3163 93.33 -39.819 624.108 53.7567 93.2268 65.0494 -1103.64 ENERGY: 507800 6416.3871 12230.4679 5033.2676 227.2489 -113385.3975 991.7104 2.9655 0.0000 35340.9291 -53142.4210 309.6352 -88483.3501 -52955.6255 308.3160 -12633.7937 -313.0561 455239.1972 -12.4093 -15.9168 SMD 507900 -11.8175 -13.8468 4.22315 0 0 -272.646 PRESSURE: 507900 -11534.1 188.815 -119.435 188.815 -11007.2 182.944 -115.26 195.497 -13664.9 GPRESSURE: 507900 566.388 124.915 -78.7789 180.072 827.611 57.3985 144.263 -65.5229 -1555.35 PRESSAVG: 507900 547.578 47.9405 -23.0276 47.9405 574.034 112.509 -17.7356 120.007 -1155.69 GPRESSAVG: 507900 547.303 44.8121 -20.7936 49.6855 575.074 113.572 -13.5261 107.25 -1150.81 ENERGY: 507900 6404.3516 12266.3735 5075.9173 246.6267 -113317.7772 1046.6473 1.2279 0.0000 35122.1947 -53154.4381 307.7188 -88276.6328 -52971.8107 308.8064 -12068.7513 -53.7826 454459.6997 -11.3580 -9.4764 SMD 508000 -12.0417 -13.3179 4.40284 0 0 -285.2 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 508000 -11748.9 59.8105 259.901 59.8105 -10964.5 -4.94769 264.142 11.383 -13631.9 GPRESSURE: 508000 610.566 -52.4936 255.947 157.327 745.638 34.1538 157.966 -170.708 -1577.65 PRESSAVG: 508000 539.679 -9.88735 121.685 -9.88735 664.106 47.0752 125.542 59.3503 -1191.04 GPRESSAVG: 508000 543.313 -9.73248 112.249 -23.0931 662.393 43.5704 119.877 65.5758 -1194.34 TIMING: 508000 CPU: 11800.2, 0.0233902/step Wall: 11800.2, 0.0233902/step, 35.6831 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 508000 6401.9658 12183.0797 5079.2629 241.9434 -113603.1590 1175.0812 1.0546 0.0000 35390.9947 -53129.7766 310.0739 -88520.7713 -52939.2056 309.3922 -12115.0992 -73.8165 455337.8007 4.2492 3.7901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 508000 WRITING COORDINATES TO DCD FILE AT STEP 508000 WRITING COORDINATES TO RESTART FILE AT STEP 508000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 508000 FINISHED WRITING RESTART VELOCITIES SMD 508100 -12.3017 -13.1913 4.32173 0 0 -279.635 PRESSURE: 508100 -11531.9 -59.5846 60.9815 -59.5846 -11342.7 164.778 69.5138 176.36 -13937.2 GPRESSURE: 508100 601.051 1.92871 178.853 83.5406 623.905 186.11 -52.1836 26.7382 -1663.32 PRESSAVG: 508100 543.836 -11.9795 78.2106 -11.9795 667.248 76.806 84.2952 89.0271 -1267.96 GPRESSAVG: 508100 539.659 -8.97287 82.766 -8.82207 683.233 86.5925 69.5535 77.2116 -1263.86 ENERGY: 508100 6435.5979 12155.3811 5060.2876 238.8487 -113446.4824 1219.9239 1.4245 0.0000 35196.2368 -53138.7819 308.3675 -88335.0187 -52952.0718 309.2228 -12270.6166 -146.1220 455660.9572 -18.9583 -13.6574 SMD 508200 -12.4297 -13.9921 4.25443 0 0 -275.027 PRESSURE: 508200 -11878 49.3784 72.597 49.3784 -11378.9 120.513 82.0479 127.73 -13279.6 GPRESSURE: 508200 164.939 112.833 10.1377 154.8 615.586 -33.612 -13.9695 77.399 -1155.06 PRESSAVG: 508200 668.776 4.82219 71.2852 4.82219 639.467 157.242 80.9509 165.96 -1315.01 GPRESSAVG: 508200 674.848 7.53957 65.4268 8.6033 629.577 152.754 93.5544 170.752 -1313.38 ENERGY: 508200 6394.9485 12328.5848 5016.4672 255.4891 -113415.4601 1236.6872 0.7096 0.0000 34980.0943 -53202.4795 306.4738 -88182.5738 -53021.9758 308.2113 -12178.8330 -124.8448 454857.1866 -2.2552 -2.9857 LDB: ============= START OF LOAD BALANCING ============== 11849.3 LDB: ============== END OF LOAD BALANCING =============== 11849.3 SMD 508300 -12.6235 -13.7403 4.59227 0 0 -298.57 PRESSURE: 508300 -11799.4 324.449 -184.937 324.449 -11704.5 -150.311 -178.66 -143.545 -13912 GPRESSURE: 508300 548.728 236.151 -213.895 110.982 587.986 43.8204 -72.9933 -115.238 -1705.04 PRESSAVG: 508300 586.245 11.1163 19.3522 11.1163 713.787 50.1739 29.3324 57.6758 -1255.36 GPRESSAVG: 508300 586.751 -4.04809 28.9697 10.0526 711.235 45.3359 30.6846 66.567 -1256.17 ENERGY: 508300 6447.9075 12219.8336 5065.2405 244.1564 -113428.5158 1196.1006 0.2127 0.0000 35096.5429 -53158.5216 307.4941 -88255.0645 -52974.0315 308.9445 -12471.9676 -189.4417 455215.1237 14.8899 13.9386 LDB: ============= START OF LOAD BALANCING ============== 11851.6 LDB: TIME 11851.6 LOAD: AVG 1.54489 MAX 1.60171 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26216 LDB: TIME 11851.6 LOAD: AVG 1.54489 MAX 1.60171 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26216 LDB: ============== END OF LOAD BALANCING =============== 11851.6 SMD 508400 -12.0395 -13.628 4.41703 0 0 -286.464 PRESSURE: 508400 -11744.3 -18.8861 -192.062 -18.8861 -10706 -173.631 -181.419 -164.635 -13290.4 GPRESSURE: 508400 901.128 -71.3833 -206.144 -5.33855 1033.72 -141.228 -126.711 -41.664 -963.163 PRESSAVG: 508400 598.13 54.6675 7.73125 54.6675 645.035 92.0758 16.721 102.093 -1342.56 GPRESSAVG: 508400 599.301 62.8526 2.71354 48.8825 646.698 96.6278 10.8342 100.183 -1340.66 ENERGY: 508400 6313.7041 12239.6178 5051.8553 249.9723 -113787.7170 1449.5951 0.7863 0.0000 35282.5015 -53199.6846 309.1233 -88482.1861 -53009.9959 308.6757 -11913.5721 323.8941 454388.5476 -33.1302 -31.5536 SMD 508500 -12.2216 -13.4374 4.05424 0 0 -261.327 PRESSURE: 508500 -12091.5 87.1616 -623.748 87.1616 -11198.8 388.261 -613.574 399.006 -13362.5 GPRESSURE: 508500 398.6 90.3788 -362.618 227.424 863.122 262.045 -367.74 519.847 -1057.88 PRESSAVG: 508500 492.416 -62.6186 -103.506 -62.6186 732.656 103.572 -93.6798 115.043 -1232.83 GPRESSAVG: 508500 492.333 -62.4632 -96.1848 -54.0321 731.673 95.8551 -96.6607 112.403 -1240.15 ENERGY: 508500 6385.9788 12246.6448 5015.1087 248.2780 -113508.4873 1243.8064 1.3438 0.0000 35162.1849 -53205.1418 308.0692 -88367.3267 -53022.1342 308.7687 -12217.6033 67.9468 455271.0995 -2.5859 -5.3802 SMD 508600 -12.4349 -13.455 4.31352 0 0 -279.411 PRESSURE: 508600 -11391.7 -25.1739 -112.557 -25.1739 -11587.5 421.075 -94.1658 429.172 -13720.7 GPRESSURE: 508600 833.791 -43.3115 85.0054 -203.695 449.501 289.296 121.071 197.219 -1218.47 PRESSAVG: 508600 537.236 -59.1587 -32.9212 -59.1587 737.268 142.621 -16.8167 153.579 -1341.98 GPRESSAVG: 508600 531.835 -54.4429 -30.0777 -62.7391 740.108 146.931 -14.1483 153.999 -1336.81 ENERGY: 508600 6295.7360 12141.6609 5068.2528 241.9689 -113576.5481 1262.4805 1.4672 0.0000 35280.0758 -53284.9060 309.1021 -88564.9818 -53094.3697 308.7652 -12233.3019 21.6075 455497.9475 -22.4911 -21.6230 SMD 508700 -12.7487 -13.5334 4.21892 0 0 -272.908 PRESSURE: 508700 -11847 -99.7756 316.386 -99.7756 -11419.3 212.608 325.515 219.259 -13513.1 GPRESSURE: 508700 427.958 -104.566 314.964 -228.895 561.857 162.971 152.664 76.8254 -1232.61 PRESSAVG: 508700 598.214 10.4524 -10.3073 10.4524 701.591 -10.8134 1.43659 -6.51912 -1214.15 GPRESSAVG: 508700 605.426 11.974 -26.5795 13.8568 702.174 -8.37819 0.513898 -13.5652 -1215 ENERGY: 508700 6340.4717 12232.5225 5118.1493 240.8682 -113697.2559 1359.9267 0.9805 0.0000 35036.0359 -53368.3010 306.9640 -88404.3369 -53180.0993 308.1068 -12259.8233 -80.9325 455641.1180 28.5524 30.8683 SMD 508800 -12.6805 -13.7865 4.15597 0 0 -268.604 PRESSURE: 508800 -11377 146.334 109.574 146.334 -11755 88.5246 113.684 91.6833 -13596.2 GPRESSURE: 508800 1084.27 43.1493 11.6621 -33.4544 765.777 30.7009 29.2675 52.0903 -1225.65 PRESSAVG: 508800 560.456 -47.7129 -5.80754 -47.7129 665.006 7.39202 2.28577 11.5513 -1370.8 GPRESSAVG: 508800 556.984 -46.1543 7.45994 -49.9679 662.814 7.44054 5.86436 14.566 -1367.79 ENERGY: 508800 6366.8030 12033.8540 5068.8807 245.8900 -113572.7079 1304.6748 0.8981 0.0000 35193.2171 -53358.4902 308.3411 -88551.7073 -53169.3909 307.4447 -12242.7416 208.1309 455359.1983 -48.4449 -49.3313 SMD 508900 -12.4883 -13.6125 4.21989 0 0 -273.114 PRESSURE: 508900 -11582 -428.236 72.5981 -428.236 -11767.1 -219.621 79.6822 -213.544 -13463.9 GPRESSURE: 508900 731.457 -232.955 11.3023 -353.932 553.038 -167.485 14.0637 -33.4259 -1045.59 PRESSAVG: 508900 634.222 -39.8758 7.39667 -39.8758 520.195 18.8661 10.0159 25.7833 -1164.95 GPRESSAVG: 508900 635.467 -42.8605 0.904952 -44.3439 524.255 24.0721 15.5693 34.9021 -1168.01 ENERGY: 508900 6364.4885 12174.7460 5002.9907 246.0187 -113437.8631 1182.8472 0.8374 0.0000 35150.4250 -53315.5096 307.9662 -88465.9346 -53133.5164 307.6309 -12270.9928 79.6347 455258.1936 -3.5098 -2.7625 SMD 509000 -12.5841 -13.4229 4.15214 0 0 -268.477 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 509000 -11684 -225.315 156.571 -225.315 -11826.8 394.692 161.49 399.831 -13366.6 GPRESSURE: 509000 555.807 62.8346 144.044 -146.541 487.33 224.751 215.915 213.601 -1145.11 PRESSAVG: 509000 499.572 -94.3095 50.3219 -94.3095 621 56.1893 58.5239 61.1283 -1220.06 GPRESSAVG: 509000 487.777 -91.7625 48.0965 -86.9705 621.902 60.937 61.052 60.6521 -1212.48 TIMING: 509000 CPU: 11823.5, 0.0232905/step Wall: 11823.5, 0.0232905/step, 35.5245 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 509000 6343.2974 12007.7952 5014.0902 252.0060 -113350.7391 1204.3879 0.8606 0.0000 35094.6883 -53433.6134 307.4778 -88528.3017 -53242.1831 307.7937 -12292.4556 -33.9913 455364.0755 -33.1625 -34.2681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 509000 WRITING COORDINATES TO DCD FILE AT STEP 509000 WRITING COORDINATES TO RESTART FILE AT STEP 509000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 509000 FINISHED WRITING RESTART VELOCITIES SMD 509100 -11.9948 -12.8673 4.46174 0 0 -290.057 PRESSURE: 509100 -12056.5 -40.8256 217.159 -40.8256 -11559.5 -61.4947 223.187 -61.8736 -14032.9 GPRESSURE: 509100 455.026 196.042 86.9024 88.2698 606.934 110.437 148.562 -37.699 -1780.68 PRESSAVG: 509100 499.29 10.4961 130.235 10.4961 732.377 94.0621 137.314 94.5456 -1141.48 GPRESSAVG: 509100 505.622 10.8027 140.34 18.2095 719.744 90.4204 131.49 84.4128 -1145.58 ENERGY: 509100 6318.1283 12086.7206 5102.1921 247.8704 -113416.0679 1087.0698 1.3616 0.0000 35154.5086 -53418.2165 308.0019 -88572.7251 -53237.3992 307.5100 -12549.6577 -239.5742 455673.1531 30.0617 26.5971 SMD 509200 -11.9781 -12.4291 4.44219 0 0 -288.768 PRESSURE: 509200 -12020.4 129.094 513.129 129.094 -11432 104.014 517.06 102.287 -13877.8 GPRESSURE: 509200 395.946 -14.113 217.492 -12.8192 533.273 118.473 209.064 76.3174 -1788.16 PRESSAVG: 509200 598.708 -139.611 82.9359 -139.611 693.705 129.561 88.6094 128.034 -1308.58 GPRESSAVG: 509200 599.702 -143.869 84.6411 -155.322 704.283 116.369 79.5765 130.555 -1311.46 ENERGY: 509200 6324.9366 12178.7588 5110.5901 267.6768 -113233.7479 1069.8192 1.1901 0.0000 34979.1628 -53301.6136 306.4657 -88280.7764 -53115.4550 307.4276 -12443.4160 -286.3151 455688.0014 -5.3907 -2.4904 SMD 509300 -11.8506 -12.4828 4.67268 0 0 -304.852 PRESSURE: 509300 -11344.2 -39.8568 283.549 -39.8568 -10712.7 110.999 290.464 106.08 -13131.4 GPRESSURE: 509300 973.195 -121.664 -39.8509 -176.889 1164.18 86.9943 137.407 55.1479 -1033.61 PRESSAVG: 509300 490.846 1.11341 188.566 1.11341 706.403 -21.8277 194.243 -24.1307 -1167.29 GPRESSAVG: 509300 493.214 -5.72525 167.361 -5.26414 697.641 -24.4606 200.532 -13.8649 -1163.59 ENERGY: 509300 6405.6922 12147.9979 5042.9306 245.3920 -113623.6305 1390.8273 2.2969 0.0000 35005.9440 -53382.5497 306.7003 -88388.4936 -53196.1935 307.4947 -11729.4547 367.9204 454875.4979 9.9849 9.0889 SMD 509400 -12.2486 -12.542 4.6092 0 0 -300.51 PRESSURE: 509400 -11517 -32.5353 26.0611 -32.5353 -11390 -42.709 31.1458 -44.7248 -13660.7 GPRESSURE: 509400 745.595 -40.1199 -75.7429 6.41745 437.435 92.2731 -40.0276 -5.85168 -1302.93 PRESSAVG: 509400 519.835 -73.8645 74.7765 -73.8645 745.809 82.0332 80.7367 79.1015 -1285.95 GPRESSAVG: 509400 518.279 -69.5832 89.695 -58.6772 748.137 98.652 87.3522 65.7858 -1284.72 ENERGY: 509400 6379.1482 12132.3207 5054.6234 241.9955 -113478.8722 1187.0564 0.8294 0.0000 35155.4509 -53327.4478 308.0102 -88482.8987 -53146.4044 307.6452 -12189.2346 -39.9653 455398.2019 -6.7701 -6.1016 SMD 509500 -12.3148 -12.6336 4.75268 0 0 -310.549 PRESSURE: 509500 -11738.8 -99.5454 119.821 -99.5454 -11593.5 -37.0864 127.527 -43.8993 -13385.1 GPRESSURE: 509500 656.973 -214.075 44.7454 -41.4666 465.903 33.6494 -26.5802 -275.669 -1233.66 PRESSAVG: 509500 581.062 -21.9418 8.67793 -21.9418 608.37 16.4425 16.8942 13.8917 -1149.6 GPRESSAVG: 509500 585.156 -29.0994 7.79156 -14.9195 615.878 18.9385 21.8058 27.0258 -1155.92 ENERGY: 509500 6328.7538 12179.4219 5028.4044 238.3414 -113369.6862 1245.9241 0.4761 0.0000 35138.7484 -53209.6161 307.8639 -88348.3646 -53024.7832 308.2846 -12239.1155 -36.9285 455918.7300 13.2760 15.0366 SMD 509600 -12.1539 -13.0537 4.91444 0 0 -321.857 PRESSURE: 509600 -12222.2 384.375 263.891 384.375 -11923.3 -280.367 274.918 -278.381 -13241.6 GPRESSURE: 509600 140.385 122.556 177.754 222.035 127.319 -300.754 250.096 -147.797 -1382.73 PRESSAVG: 509600 637.211 74.6437 132.023 74.6437 626.785 -14.9297 138.207 -14.5057 -1168.41 GPRESSAVG: 509600 636.383 72.8376 137.866 65.2378 623.606 -24.6183 116.3 -29.2471 -1178.77 ENERGY: 509600 6372.8695 12134.8665 4974.2706 232.8491 -113266.8362 1193.3890 0.3894 0.0000 35114.5088 -53243.6933 307.6515 -88358.2021 -53060.0207 308.8841 -12462.3704 -371.6741 456434.6074 31.8611 27.0735 SMD 509700 -12.4736 -13.2757 4.74426 0 0 -310.103 PRESSURE: 509700 -12299.3 -46.4809 -11.7892 -46.4809 -11362.7 -24.5598 -9.05562 -28.2463 -13022.6 GPRESSURE: 509700 -76.9411 -58.3021 -68.3203 81.4708 607.613 28.2802 -151.678 111.194 -1001.37 PRESSAVG: 509700 572.728 -25.6672 27.8968 -25.6672 524.628 110.195 32.395 107.612 -1154.22 GPRESSAVG: 509700 566.298 -15.928 24.4697 -31.3697 521.368 102.247 44.3954 117.203 -1143.32 ENERGY: 509700 6341.5806 12217.0015 5040.1777 250.7515 -113388.2406 1155.6781 0.7625 0.0000 35202.6423 -53179.6464 308.4237 -88382.2887 -52994.5211 308.4427 -12228.1960 -156.9005 456602.5166 -18.9532 -18.5504 SMD 509800 -13.2838 -13.0851 4.64851 0 0 -303.519 PRESSURE: 509800 -11810.8 -195.94 264.889 -195.94 -11278.8 88.3074 275.405 78.9616 -12983.2 GPRESSURE: 509800 693.356 -212.64 234.067 -20.7753 703.138 -55.8767 113.357 16.6005 -986.19 PRESSAVG: 509800 536.697 19.2354 81.6257 19.2354 487.664 83.0905 88.3227 75.2372 -1070.3 GPRESSAVG: 509800 549.278 15.5924 87.9492 12.5515 482.285 95.054 96.5696 67.7025 -1062 ENERGY: 509800 6317.7292 12029.3996 5031.5182 242.9859 -113384.4926 1365.8117 2.3051 0.0000 35216.1306 -53178.6122 308.5418 -88394.7428 -52989.0670 308.4596 -12024.2670 136.7679 456238.0961 -15.3128 -10.1468 SMD 509900 -12.8547 -13.3137 4.6042 0 0 -300.511 PRESSURE: 509900 -11907.1 31.3014 285.562 31.3014 -12099.8 369.971 296.889 364.983 -14081 GPRESSURE: 509900 405.229 -66.3135 313.841 -170.039 -15.6516 111.645 144.941 185.418 -1783.98 PRESSAVG: 509900 748.452 -73.9743 129.986 -73.9743 458.25 32.6444 143.531 25.8315 -1158.53 GPRESSAVG: 509900 740.216 -74.3721 116.817 -62.2216 461.838 38.3652 143.057 25.4803 -1170.18 ENERGY: 509900 6360.0403 12185.0448 5079.5462 240.0744 -113447.5434 1161.9691 2.4056 0.0000 35174.5020 -53243.9610 308.1771 -88418.4630 -53052.5900 308.1695 -12695.9300 -464.7999 456858.4142 16.0564 10.6242 SMDTITLE: TS CURRENT_POSITION FORCE SMD 510000 -12.0437 -13.1863 4.54195 0 0 -296.255 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 510000 -11830.2 59.5935 193.028 59.5935 -11770.5 7.72529 198.721 13.0765 -13483.2 GPRESSURE: 510000 810.158 -103.879 219.581 -179.019 308.867 -18.6022 215.159 1.22477 -1311.19 PRESSAVG: 510000 635.432 -63.2749 69.2984 -63.2749 580.647 75.3555 79.8765 74.2424 -1298.09 GPRESSAVG: 510000 635.723 -61.9902 70.0519 -73.4294 590.741 72.3942 80.7189 84.3966 -1301.03 TIMING: 510000 CPU: 11846.7, 0.023191/step Wall: 11846.7, 0.023191/step, 35.3663 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510000 6376.4485 12146.0379 5046.2958 245.3888 -113471.0325 1333.4124 2.9966 0.0000 35028.6740 -53291.7787 306.8995 -88320.4526 -53112.3362 307.2058 -12361.2967 -64.0549 456739.6193 -27.3360 -24.8565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 510000 WRITING COORDINATES TO DCD FILE AT STEP 510000 WRITING COORDINATES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART VELOCITIES SMD 510100 -12.0066 -13.1038 4.13831 0 0 -268.28 PRESSURE: 510100 -11341.4 162.417 51.7047 162.417 -11213.8 330.787 55.8714 333.147 -13248.4 GPRESSURE: 510100 992.491 -29.2288 57.2719 57.0807 880.078 300.391 58.9065 78.6265 -1194.09 PRESSAVG: 510100 752.332 -145.659 49.2083 -145.659 547.67 54.6507 51.6366 61.332 -1259.94 GPRESSAVG: 510100 754.968 -143.02 44.3794 -132.83 542.707 38.4932 49.1847 52.8719 -1260.48 ENERGY: 510100 6354.3410 12155.4501 4991.0782 240.4646 -113255.3519 1243.3646 1.6842 0.0000 34922.3886 -53346.5805 305.9682 -88268.9691 -53167.7261 307.2020 -11934.5191 226.1579 456799.6976 13.3536 12.3967 SMD 510200 -12.3909 -13.2634 4.24235 0 0 -275.578 PRESSURE: 510200 -11484.2 -421.023 39.4647 -421.023 -11678.8 156.165 50.919 167.126 -13501.4 GPRESSURE: 510200 720.176 -267.899 85.9254 -327.96 792.551 73.8659 64.9567 55.2966 -1399.79 PRESSAVG: 510200 696.691 -99.4957 8.03198 -99.4957 569.599 42.0677 15.441 47.599 -1233.67 GPRESSAVG: 510200 693.962 -97.1779 13.4091 -100.251 570.552 57.1737 12.6386 65.4918 -1229.36 ENERGY: 510200 6320.7400 12300.7052 5021.6957 233.9142 -113494.6932 1201.5301 1.4037 0.0000 35055.4231 -53359.2812 307.1338 -88414.7043 -53173.2275 306.7205 -12221.4551 37.6450 456363.3705 10.8740 11.7195 SMD 510300 -12.7473 -13.376 4.47054 0 0 -291.502 PRESSURE: 510300 -11482.5 -355.297 -253.586 -355.297 -11461.6 13.2994 -247.598 25.7982 -13360.2 GPRESSURE: 510300 881.494 -339.095 -338.184 -389.267 871.69 262.543 -77.6467 43.2457 -1185.04 PRESSAVG: 510300 709.049 -83.0271 -6.88596 -83.0271 579.785 130.917 3.87855 142.147 -1214.75 GPRESSAVG: 510300 702.22 -85.12 -5.96983 -86.5882 580.972 131.286 -1.06165 116.604 -1208.23 ENERGY: 510300 6373.1357 12272.9619 5083.9626 241.1993 -113345.1956 1269.3480 0.4631 0.0000 34750.8766 -53353.2486 304.4656 -88104.1251 -53175.7393 307.7074 -12101.4474 189.3820 455269.9766 24.6944 24.9887 SMD 510400 -12.6437 -13.2544 4.63338 0 0 -302.886 PRESSURE: 510400 -11899 198.201 -140.566 198.201 -12462 73.523 -130.612 86.856 -13443.9 GPRESSURE: 510400 337.341 137.979 -210.309 147.148 49.5946 91.2178 -171.292 142.173 -1508.68 PRESSAVG: 510400 647.791 -71.0622 3.78785 -71.0622 607.28 218.777 9.2361 232.9 -1179.73 GPRESSAVG: 510400 658.507 -78.313 14.8987 -68.0899 607.602 214.215 -0.865263 243.301 -1190.75 ENERGY: 510400 6418.2478 12072.4590 5072.8687 235.6311 -113346.9732 1193.7344 0.4666 0.0000 35051.0754 -53302.4902 307.0957 -88353.5656 -53121.0421 307.1958 -12601.6776 -373.9163 456293.4614 25.1155 25.1186 SMD 510500 -12.2642 -13.643 4.29774 0 0 -279.635 PRESSURE: 510500 -11222.7 -175.674 155.448 -175.674 -11473.8 212.58 162.579 233.854 -13491.7 GPRESSURE: 510500 846.787 -35.5113 86.8976 -46.8076 879.595 179.656 83.7786 221.464 -1208.55 PRESSAVG: 510500 706.336 -112.069 48.4404 -112.069 484.653 206.364 58.4078 222.353 -1241.42 GPRESSAVG: 510500 698.227 -106.077 45.4975 -115.213 479.245 207.783 75.6054 221.95 -1230.6 ENERGY: 510500 6332.0577 12248.0041 4996.2230 248.2368 -113148.1116 1265.1870 0.9560 0.0000 34746.7148 -53310.7323 304.4291 -88057.4471 -53132.4180 306.7152 -12062.7267 172.6116 456168.0403 -16.8108 -17.7085 SMD 510600 -12.342 -13.3234 4.26178 0 0 -277.206 PRESSURE: 510600 -11548.4 -219.266 103.524 -219.266 -11595.8 358.071 98.6556 374.559 -13420.1 GPRESSURE: 510600 533.504 -19.2784 91.8526 26.4517 722.803 284.449 65.6627 454.4 -1102.14 PRESSAVG: 510600 615.289 -137.044 74.9434 -137.044 634.077 219.273 74.1545 237.35 -1178.05 GPRESSAVG: 510600 612.783 -135.992 74.3681 -132.605 634.567 214.01 62.503 229.342 -1184.12 ENERGY: 510600 6256.1991 12212.2817 4981.9419 238.0901 -113082.6658 1142.0308 1.3111 0.0000 34937.6361 -53313.1750 306.1018 -88250.8111 -53126.9165 306.7719 -12188.0746 51.3898 455371.3242 23.7727 21.0774 SMD 510700 -12.1464 -13.4234 4.43315 0 0 -289.182 PRESSURE: 510700 -11809.6 -523.936 -261.655 -523.936 -11371.5 -24.1795 -262.72 -17.9607 -13514.8 GPRESSURE: 510700 408.507 -324.759 -153.514 -354.487 839.93 16.2201 -251.934 195 -1346.55 PRESSAVG: 510700 458.52 -143.686 45.2042 -143.686 705.733 57.2878 39.1134 71.5864 -1236.75 GPRESSAVG: 510700 465.69 -139.571 44.8875 -150.353 709.908 57.6726 48.1295 83.295 -1235.59 ENERGY: 510700 6383.9496 12248.4098 5044.8327 236.9981 -113475.4943 1217.8445 1.9212 0.0000 35014.8619 -53326.6766 306.7784 -88341.5385 -53142.4856 306.8608 -12231.9618 -32.7027 454812.0541 -24.1652 -19.9975 SMD 510800 -12.6623 -13.2189 4.41675 0 0 -288.112 PRESSURE: 510800 -11499.9 -341.531 143.584 -341.531 -11747.4 200.796 138.261 203.717 -13143.2 GPRESSURE: 510800 998.298 -318.69 314.069 -27.017 928.157 244.284 96.3431 314.751 -969.627 PRESSAVG: 510800 569.594 -130.771 47.6582 -130.771 616.082 175.795 47.6343 176.076 -1234.03 GPRESSAVG: 510800 570.448 -130.123 46.307 -139.26 616.822 181.166 39.4585 172.251 -1231.55 ENERGY: 510800 6338.7183 12159.0838 5035.7711 250.0945 -113470.4867 1308.7594 1.1694 0.0000 35095.5073 -53281.3831 307.4850 -88376.8903 -53100.3919 308.1217 -12130.1609 318.9427 454080.9085 -16.1167 -14.7612 SMD 510900 -12.8589 -13.7965 4.53202 0 0 -296.191 PRESSURE: 510900 -12888.8 -254.322 -65.4637 -254.322 -11492.4 -243.942 -65.6682 -250.307 -13863.2 GPRESSURE: 510900 -34.2318 -140.576 109.83 -85.7298 471.913 -117.18 68.9574 4.69107 -1710.49 PRESSAVG: 510900 459.893 -115.18 130.767 -115.18 785.281 79.7272 126.832 77.3823 -1196.21 GPRESSAVG: 510900 458.734 -115.697 125.506 -101.07 770.208 79.4322 128.621 87.1013 -1194.88 ENERGY: 510900 6373.5498 12210.1165 5101.0437 243.0270 -113076.6461 992.1870 1.4080 0.0000 35057.1965 -53098.1176 307.1494 -88155.3141 -52922.5199 308.4666 -12748.1242 -424.2683 455914.3580 16.3208 11.3541 SMD 511000 -12.4703 -13.8086 4.69526 0 0 -307.601 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 511000 -11509.5 -67.8662 -34.84 -67.8662 -11191.9 -107.393 -37.1774 -123.644 -13333.8 GPRESSURE: 511000 694.41 -10.8774 182.678 -1.68274 803.456 -52.1073 94.0128 -127.449 -1140.5 PRESSAVG: 511000 563.622 -78.7308 -5.79846 -78.7308 803.909 62.4058 -10.1701 53.3205 -1266.17 GPRESSAVG: 511000 559.217 -85.0306 -6.90862 -85.5146 803.42 67.0272 -12.2925 56.6378 -1260.8 TIMING: 511000 CPU: 11869.9, 0.0231735/step Wall: 11869.9, 0.0231735/step, 35.3331 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 511000 6369.4617 12150.1038 5058.6667 223.0784 -113174.1030 1153.9882 2.3439 0.0000 35112.5573 -53103.9030 307.6344 -88216.4603 -52915.0688 308.6443 -12011.7284 119.1205 455349.6778 33.7868 33.9471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 511000 WRITING COORDINATES TO DCD FILE AT STEP 511000 WRITING COORDINATES TO RESTART FILE AT STEP 511000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 511000 FINISHED WRITING RESTART VELOCITIES SMD 511100 -12.5768 -13.6184 4.7147 0 0 -309.022 PRESSURE: 511100 -11853.1 -336.305 -188.371 -336.305 -11272.8 -144.447 -173.957 -149.833 -12641.1 GPRESSURE: 511100 477.154 -58.2667 -65.3268 -63.4472 744.284 -79.4414 90.0105 -180.911 -935.985 PRESSAVG: 511100 523.836 -27.2179 16.4526 -27.2179 684.42 26.2494 25.2975 12.6648 -1263.1 GPRESSAVG: 511100 523.387 -23.581 19.2744 -26.1924 692.234 21.0619 40.2465 -5.60787 -1277.87 ENERGY: 511100 6219.4828 12248.0697 5069.8487 249.0926 -113199.1641 1167.8264 1.9399 0.0000 35183.7389 -53059.1652 308.2580 -88242.9040 -52873.6519 308.1915 -11922.3298 95.1506 455406.6300 -18.2807 -20.7482 SMD 511200 -12.5892 -13.6461 4.36489 0 0 -284.786 PRESSURE: 511200 -11250.6 151.467 -71.6772 151.467 -10925.6 -314.876 -65.9481 -316.631 -12912.1 GPRESSURE: 511200 958.627 301.726 -58.7642 288.917 1164.6 -39.5814 -241.716 -204.605 -803.757 PRESSAVG: 511200 553.336 -7.19365 -41.8556 -7.19365 734.967 -97.6313 -29.7046 -99.1132 -1224.64 GPRESSAVG: 511200 554.111 -8.46262 -37.6795 -5.36126 739.445 -99.3365 -45.1132 -83.1655 -1219.31 ENERGY: 511200 6270.6778 12192.5791 5070.1516 250.6252 -113371.8504 1265.7483 0.3948 0.0000 35316.3555 -53005.3181 309.4199 -88321.6736 -52818.3525 308.9175 -11696.0948 439.8224 455102.8933 21.2197 24.7486 SMD 511300 -12.485 -14.1058 4.19622 0 0 -273.137 PRESSURE: 511300 -11872.3 -20.9126 -316.602 -20.9126 -11098 -546.945 -322.794 -538.481 -12953.6 GPRESSURE: 511300 369.344 79.0424 -183.581 105.674 743.895 -400.361 -240.488 -410.428 -986.876 PRESSAVG: 511300 449.339 -59.8032 11.1782 -59.8032 709.232 -1.27969 8.1528 1.45526 -1155.91 GPRESSAVG: 511300 448.458 -69.0905 5.76855 -59.7232 714.092 6.38703 14.562 -5.45168 -1151.77 ENERGY: 511300 6307.7272 12203.6945 5007.1642 236.0294 -113017.1612 1052.9098 1.2546 0.0000 35300.3219 -52908.0596 309.2795 -88208.3815 -52722.3397 308.2967 -11974.6420 42.1209 455616.2657 0.8859 3.5943 SMD 511400 -12.3773 -13.7258 4.18743 0 0 -272.596 PRESSURE: 511400 -12207.9 -52.5345 294.219 -52.5345 -11718 -401.406 294.667 -389.12 -13217.6 GPRESSURE: 511400 300.51 -97.4708 74.4032 -80.892 483.614 -139.508 183.258 -212.322 -1190.62 PRESSAVG: 511400 468.345 -130.566 103.142 -130.566 723.164 -33.1901 99.1699 -22.8809 -1236.62 GPRESSAVG: 511400 476.701 -129.271 104.337 -135.494 710.162 -37.6496 97.4503 -19.4165 -1235.5 ENERGY: 511400 6371.9124 12401.2598 5074.9807 239.1369 -113289.5384 1108.1572 0.9776 0.0000 35210.7489 -52882.3648 308.4947 -88093.1137 -52696.1855 309.5245 -12381.1716 -135.4986 455597.3318 -15.0384 -16.2112 SMD 511500 -12.111 -13.7111 4.16344 0 0 -270.999 PRESSURE: 511500 -11582.8 -35.6378 -52.0733 -35.6378 -11439.2 -452.595 -35.1263 -440.111 -13372.6 GPRESSURE: 511500 812.695 -29.2368 -57.0239 -210.879 649.634 -250.534 38.4912 -126.122 -1149.11 PRESSAVG: 511500 559.887 -46.0142 132.293 -46.0142 742.192 -25.4578 142.303 -12.5683 -1255.56 GPRESSAVG: 511500 555.507 -37.6742 138.018 -52.086 751.518 -28.8159 145.276 -18.1447 -1265.01 ENERGY: 511500 6352.1159 12071.9462 5067.4895 253.4533 -113200.0713 1306.3516 1.4918 0.0000 35271.7961 -52875.4270 309.0295 -88147.2231 -52685.8862 309.4930 -12131.5093 104.4059 456475.8623 15.5046 14.0049 SMD 511600 -12.3881 -13.6735 4.40434 0 0 -287.806 PRESSURE: 511600 -11698 131.024 -291.098 131.024 -11396.5 -136.322 -287.127 -135.106 -13791.1 GPRESSURE: 511600 377.861 -100.533 -351.613 94.2272 355.739 -51.9691 -235.715 59.0159 -1462.56 PRESSAVG: 511600 462.413 -0.0209591 -44.3782 -0.0209591 660.809 -94.775 -35.0977 -84.7057 -1142.12 GPRESSAVG: 511600 451.501 1.55619 -47.4803 4.10365 661.843 -96.3389 -41.604 -73.7977 -1130.53 ENERGY: 511600 6375.1505 12183.1678 5062.0669 257.8614 -112869.3552 939.1306 1.1558 0.0000 35210.8695 -52839.9527 308.4957 -88050.8221 -52657.6155 309.0606 -12295.1927 -242.9869 456757.6989 -6.2993 -5.7300 SMD 511700 -12.2406 -13.3618 4.63996 0 0 -304.246 PRESSURE: 511700 -11801.2 116.568 -134.783 116.568 -10962.2 -188.248 -139.518 -188.134 -12832.5 GPRESSURE: 511700 856.586 135.749 -53.6075 -52.5821 1016.18 -119.343 -67.0464 -208.09 -692.487 PRESSAVG: 511700 454.421 -67.0627 -70.9749 -67.0627 778.496 -105.739 -74.286 -106.894 -1341.25 GPRESSAVG: 511700 465.443 -71.4882 -69.7911 -65.5897 776.215 -101.154 -70.7807 -118.265 -1338.72 ENERGY: 511700 6397.4536 12287.1322 5094.4952 244.8797 -113359.4139 1310.8003 1.4136 0.0000 35257.6721 -52765.5671 308.9058 -88023.2392 -52586.4204 308.7842 -11865.3125 393.4276 456167.5424 -36.1111 -32.3538 SMD 511800 -12.5462 -13.0301 4.69765 0 0 -308.323 PRESSURE: 511800 -12002.8 66.4107 -292.628 66.4107 -11916.7 -26.5156 -294.668 -24.3853 -13250.6 GPRESSURE: 511800 493.597 -83.1682 27.5574 -61.158 285.012 80.7633 -201.931 242.091 -1198.31 PRESSAVG: 511800 555.401 -0.815302 -63.4021 -0.815302 661.605 -4.26636 -66.7302 -4.15348 -1177.25 GPRESSAVG: 511800 562.823 -6.88468 -77.014 1.52048 665.827 -6.28879 -54.7193 3.15954 -1188.79 ENERGY: 511800 6325.5882 12437.0090 5047.9710 255.0004 -113370.2158 1290.5880 0.6993 0.0000 35201.7249 -52811.6350 308.4156 -88013.3599 -52631.1771 308.8774 -12390.0681 -139.8994 456531.1803 13.2516 13.2875 SMD 511900 -12.5963 -13.6145 4.58664 0 0 -300.68 PRESSURE: 511900 -12352.6 116.344 -119.081 116.344 -11883 177.689 -123.186 177.661 -13393.6 GPRESSURE: 511900 -102.342 -76.4618 19.0444 -172.811 442.398 198.692 -43.2311 105.986 -1213.6 PRESSAVG: 511900 479.4 145.101 -11.7819 145.101 730.19 66.7135 -14.3212 70.413 -1163.72 GPRESSAVG: 511900 479.505 145.75 13.9191 141.61 720.154 74.9528 -27.9167 64.7055 -1168.81 ENERGY: 511900 6434.0879 12177.9027 5058.5691 263.3681 -113194.9142 1188.1778 1.7853 0.0000 35113.1795 -52957.8438 307.6398 -88071.0233 -52773.2213 309.2106 -12543.0619 -291.1819 457272.6213 15.2891 10.2830 SMD 512000 -12.7663 -13.8452 4.54864 0 0 -298.109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 512000 -12332 150.487 312.226 150.487 -11476.7 -178.697 310.972 -176.999 -12909.2 GPRESSURE: 512000 402.345 107.364 432.807 129.647 753.953 34.7351 563.137 83.0517 -919.673 PRESSAVG: 512000 382.175 11.9857 101.975 11.9857 678.893 -0.514926 97.725 0.269878 -1122.02 GPRESSAVG: 512000 378.601 11.0792 86.5998 16.2438 681.69 -5.94714 114.883 5.17524 -1114.69 TIMING: 512000 CPU: 11893.1, 0.0231909/step Wall: 11893.1, 0.0231909/step, 35.3533 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 512000 6369.1204 12121.7419 5030.2085 245.7133 -113072.0712 1179.1912 0.9018 0.0000 35097.4630 -53027.7310 307.5021 -88125.1941 -52851.5279 308.5302 -12239.3075 78.8751 456048.0956 -20.3171 -18.1314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 512000 WRITING COORDINATES TO DCD FILE AT STEP 512000 WRITING COORDINATES TO RESTART FILE AT STEP 512000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 512000 FINISHED WRITING RESTART VELOCITIES SMD 512100 -12.5337 -13.3525 4.65325 0 0 -305.447 PRESSURE: 512100 -11951.1 -230.375 114.866 -230.375 -10869 -121.827 113.181 -106.86 -13067.2 GPRESSURE: 512100 647.485 -204.427 163.68 -228.393 979.634 -27.5884 111.934 96.1796 -1008.81 PRESSAVG: 512100 434.242 -14.4933 128.763 -14.4933 737.404 -17.6969 130.117 -8.15255 -1126.89 GPRESSAVG: 512100 440.707 -10.8841 124.96 -6.78853 735.692 -13.178 119.51 -9.22825 -1131.05 ENERGY: 512100 6258.5377 12173.0008 5028.0965 262.5907 -113559.6963 1396.1574 1.9018 0.0000 35396.3483 -53043.0631 310.1208 -88439.4114 -52856.0606 308.6656 -11962.4394 206.1022 455300.8928 14.9190 15.1149 SMD 512200 -12.3725 -12.96 4.38365 0 0 -286.785 PRESSURE: 512200 -11941.1 -387.142 -203.645 -387.142 -11710.2 85.4697 -204.133 94.0879 -13109.7 GPRESSURE: 512200 479.014 -224.226 -73.5232 -181.262 309.66 345.7 -27.5507 382.785 -1148.62 PRESSAVG: 512200 411.317 -96.5097 27.9436 -96.5097 680.184 66.1984 27.3775 78.6449 -1094.36 GPRESSAVG: 512200 405.097 -96.6716 31.6221 -107.271 679.233 72.4675 12.7848 68.3608 -1090.38 ENERGY: 512200 6414.3869 12071.6751 5012.6577 226.7752 -113247.3623 1160.5501 1.2021 0.0000 35325.1858 -53034.9294 309.4973 -88360.1152 -52852.9561 308.7807 -12253.6674 -119.9807 456688.7183 -0.9545 -2.0162 LDB: ============= START OF LOAD BALANCING ============== 11942.1 LDB: ============== END OF LOAD BALANCING =============== 11942.1 SMD 512300 -12.4635 -13.1802 4.18617 0 0 -273.134 PRESSURE: 512300 -12059.4 101.521 -375.848 101.521 -11187 119.383 -382.409 126.666 -13526.9 GPRESSURE: 512300 330.94 82.1598 -255.578 157.001 766.298 230.619 -221.347 159.932 -1471.75 PRESSAVG: 512300 417.159 -36.1974 -33.4248 -36.1974 665.746 100.642 -35.5105 106.123 -1074.3 GPRESSAVG: 512300 413.892 -38.7119 -27.4334 -30.1659 667.682 84.1852 -22.7252 117.501 -1071.44 ENERGY: 512300 6363.8540 12245.5428 5125.8427 269.7801 -113555.6957 1350.5153 0.5932 0.0000 35187.7939 -53011.7737 308.2936 -88199.5675 -52830.4443 308.0337 -12257.7593 -124.8366 456007.4637 2.8674 3.3772 LDB: ============= START OF LOAD BALANCING ============== 11944.4 LDB: TIME 11944.4 LOAD: AVG 1.54203 MAX 1.5967 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25827 LDB: TIME 11944.4 LOAD: AVG 1.54203 MAX 1.5967 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25827 LDB: ============== END OF LOAD BALANCING =============== 11944.4 SMD 512400 -13.1961 -12.8401 4.48405 0 0 -293.899 PRESSURE: 512400 -11962.1 -19.7596 -19.8046 -19.7596 -11662.8 -304.46 -23.221 -288.831 -13654.7 GPRESSURE: 512400 233.982 -7.07135 -12.5416 21.1657 511.039 -326.971 -193.017 -157.363 -1481.55 PRESSAVG: 512400 532.095 -71.9875 14.3832 -71.9875 620.381 31.2118 10.3431 42.8685 -1151.24 GPRESSAVG: 512400 537.411 -70.0076 7.0726 -80.6993 619.141 35.4607 6.63455 34.2576 -1153.67 ENERGY: 512400 6393.9089 12145.9560 5008.8493 252.0189 -113485.5412 1263.8208 0.6998 0.0000 35443.0347 -52977.2527 310.5298 -88420.2874 -52787.2444 309.0285 -12426.5507 -245.5084 456107.7490 0.4105 0.9594 SMD 512500 -13.0043 -12.5688 4.39625 0 0 -287.869 PRESSURE: 512500 -11183 -293.009 -499.987 -293.009 -11282.6 31.7724 -495.226 47.3585 -12950 GPRESSURE: 512500 1013.98 -270.863 -369.827 -224.296 882.617 66.097 -376.408 265.503 -1154.28 PRESSAVG: 512500 583.086 -211.575 64.7372 -211.575 707.582 68.3383 65.5598 81.3845 -1246.04 GPRESSAVG: 512500 576.209 -208.106 62.1015 -203.455 713.647 71.918 67.1845 85.2294 -1245.73 ENERGY: 512500 6349.8298 12320.2765 5062.9802 259.7229 -113529.1397 1350.8918 0.7335 0.0000 35126.8611 -53057.8439 307.7597 -88184.7049 -52877.6294 309.1327 -11805.1841 247.4394 455611.2134 14.8766 14.7100 SMD 512600 -12.4706 -12.9002 4.48279 0 0 -293.951 PRESSURE: 512600 -11704.4 120.866 21.8889 120.866 -11032.3 29.6651 22.511 46.8155 -13113.5 GPRESSURE: 512600 646.386 100.723 -74.8299 -21.4732 1184.87 -45.6618 -65.857 -38.6049 -1019.93 PRESSAVG: 512600 566.842 -21.2283 -30.2357 -21.2283 673.663 -13.1322 -29.7962 -0.242073 -1252.96 GPRESSAVG: 512600 575.474 -9.60368 -23.299 -28.6938 675.585 -21.2298 -21.6115 -0.352094 -1252.18 ENERGY: 512600 6355.6776 12258.1918 5060.6400 240.9572 -113620.5544 1398.8901 0.4275 0.0000 35249.6297 -53056.1406 308.8353 -88305.7703 -52868.5305 309.0312 -11950.0590 270.4438 455579.6633 -4.1528 -0.3736 SMD 512700 -12.4413 -13.4378 4.32269 0 0 -282.897 PRESSURE: 512700 -11729 -306.182 295.681 -306.182 -12079.8 111.373 299.895 131.592 -14111.1 GPRESSURE: 512700 562.454 -82.9192 145.747 -151.529 441.356 85.3364 91.5951 96.0663 -1620.98 PRESSAVG: 512700 643.325 -80.4368 131.376 -80.4368 625.941 78.1234 135.586 97.3786 -1248.06 GPRESSAVG: 512700 631.613 -91.0348 139.162 -72.5552 629.38 82.8321 128.408 93.192 -1250.26 ENERGY: 512700 6421.1714 12250.3135 5049.5528 265.1560 -113458.9128 1286.8264 0.9828 0.0000 35153.7545 -53031.1553 307.9953 -88184.9098 -52848.2751 308.5992 -12639.9575 -205.7221 457149.3424 7.0679 3.5792 SMD 512800 -12.368 -13.6134 4.17499 0 0 -272.704 PRESSURE: 512800 -11843.2 46.9431 -63.0266 46.9431 -11747.2 -41.9571 -64.7674 -26.8962 -13292.2 GPRESSURE: 512800 454.273 314.229 -6.53133 6.71282 673.967 -18.596 46.5931 -20.256 -1016.04 PRESSAVG: 512800 485.728 -60.1953 14.5687 -60.1953 817.419 31.5108 15.6225 51.2782 -1256.19 GPRESSAVG: 512800 497.78 -55.5911 -0.241309 -69.3384 807.862 34.1094 16.6707 53.3983 -1266.97 ENERGY: 512800 6418.5892 12235.0574 5004.1746 247.6595 -113401.7749 1223.4605 0.7842 0.0000 35192.0916 -53079.9579 308.3312 -88272.0495 -52889.0075 309.3645 -12294.2034 37.4002 457159.3707 15.6539 12.8902 SMD 512900 -12.8038 -13.6209 4.34924 0 0 -284.881 PRESSURE: 512900 -11230.1 269.847 44.7114 269.847 -11145.2 135.623 37.2733 156.488 -13275.2 GPRESSURE: 512900 873.185 397.09 256.727 240.256 1191.07 73.4661 96.7684 121.111 -966.845 PRESSAVG: 512900 562.812 64.4471 0.802953 64.4471 747.373 78.2514 -7.55074 94.2069 -1320.65 GPRESSAVG: 512900 553.62 59.8212 -0.5055 75.8993 750.744 73.9992 -0.454546 93.0701 -1316.96 ENERGY: 512900 6441.1036 12208.4285 5027.7451 253.4500 -113467.0500 1319.6635 1.7834 0.0000 35158.3763 -53056.4995 308.0358 -88214.8758 -52871.1825 308.5566 -11883.4908 365.8025 456599.8884 -3.4893 -4.1985 SMD 513000 -12.7392 -13.2597 4.1639 0 0 -272.073 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 513000 -11590 122.419 713.143 122.419 -11271.2 38.7762 707.17 58.9809 -13151.2 GPRESSURE: 513000 603.652 9.60471 510.242 -28.9882 1112.81 13.1853 494.462 64.0101 -1008.21 PRESSAVG: 513000 631.248 -59.3994 39.2898 -59.3994 756.583 78.3438 36.1131 98.9643 -1282.09 GPRESSAVG: 513000 633.373 -66.1638 46.5514 -68.1199 756.587 80.938 39.25 106.692 -1280.39 TIMING: 513000 CPU: 11916.3, 0.0232476/step Wall: 11916.3, 0.0232476/step, 35.4333 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 513000 6431.3353 12198.3997 4999.1860 272.9676 -113442.3152 1296.5031 3.0640 0.0000 35257.5889 -52983.2705 308.9051 -88240.8594 -52791.8793 309.3847 -12004.0974 236.0846 456190.0148 35.2474 36.5239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 513000 WRITING COORDINATES TO DCD FILE AT STEP 513000 WRITING COORDINATES TO RESTART FILE AT STEP 513000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 513000 FINISHED WRITING RESTART VELOCITIES SMD 513100 -12.6115 -12.8619 4.38852 0 0 -287.748 PRESSURE: 513100 -11358.7 -41.616 234.723 -41.616 -11127.4 297.733 237.881 315.653 -13555.9 GPRESSURE: 513100 705.933 -50.2635 -143.525 87.2234 580.152 164.635 36.8967 97.5487 -1545.98 PRESSAVG: 513100 635.401 4.15344 115.61 4.15344 703.571 -28.2277 112.956 -9.42056 -1328 GPRESSAVG: 513100 635.326 10.0835 113.503 2.19626 700.81 -31.707 109.179 -1.12019 -1328.48 ENERGY: 513100 6344.3306 12195.5754 5052.4725 266.6627 -113200.5509 1139.8344 2.5206 0.0000 35090.7380 -53108.4166 307.4432 -88199.1546 -52922.7470 309.2702 -12014.0145 -86.6301 457112.4367 3.6587 2.5514 SMD 513200 -12.5436 -12.9097 4.45564 0 0 -292.482 PRESSURE: 513200 -11741.8 -117.811 191.662 -117.811 -11334.6 38.1011 188.305 64.3296 -13488.5 GPRESSURE: 513200 520.253 -113.886 134.161 -16.9032 399.093 55.7559 153.527 0.388487 -1162.95 PRESSAVG: 513200 614.789 -12.6941 89.839 -12.6941 544.416 29.939 90.4775 52.1289 -1235.22 GPRESSAVG: 513200 614.54 -17.9551 89.085 -2.84877 550.441 36.0074 89.9887 45.3545 -1226.61 ENERGY: 513200 6298.3129 12269.7566 5069.6409 247.7248 -113408.9135 1193.0760 2.6542 0.0000 35270.7055 -53057.0426 309.0200 -88327.7481 -52871.6038 308.9518 -12188.3062 -81.2002 456274.7748 -25.3368 -20.5443 SMD 513300 -12.6122 -13.2903 4.57325 0 0 -300.722 PRESSURE: 513300 -11789 -2.02583 -67.4626 -2.02583 -11714.7 -12.0524 -70.1057 9.9009 -13387.5 GPRESSURE: 513300 378.976 191.178 94.3363 101.683 551.467 72.1693 -46.9056 194.085 -1191.13 PRESSAVG: 513300 665.562 26.7064 48.651 26.7064 629.396 -103.18 43.6542 -78.6395 -1190.32 GPRESSAVG: 513300 663.784 24.1541 51.3077 22.6713 631.231 -95.9753 47.3398 -87.0612 -1191.51 ENERGY: 513300 6294.6235 12141.7962 5086.5736 240.8283 -113509.2558 1316.6293 1.9768 0.0000 35322.5692 -53104.2589 309.4744 -88426.8281 -52913.4144 308.8944 -12297.0338 -86.8969 455830.2018 34.8792 34.5028 SMD 513400 -12.6132 -13.3354 4.23239 0 0 -277.109 PRESSURE: 513400 -11884.8 -240.081 368.546 -240.081 -12568.7 121.706 353.755 149.911 -13528.4 GPRESSURE: 513400 424.342 -166.301 385.295 -155.271 -60.7133 206.095 195.039 267.424 -1728.33 PRESSAVG: 513400 698.441 -88.4979 109.426 -88.4979 449.18 -18.3806 101.036 7.23057 -1271.34 GPRESSAVG: 513400 692.645 -85.6464 98.997 -83.9876 457.78 -25.3808 101.344 15.9449 -1276.04 ENERGY: 513400 6320.7326 12161.2912 5002.6465 245.9175 -113137.8473 962.4241 2.6475 0.0000 35345.6962 -53096.4916 309.6770 -88442.1878 -52906.1501 308.7646 -12660.6396 -454.9003 456008.2326 -41.2383 -41.8704 SMD 513500 -12.1571 -13.2558 4.02182 0 0 -262.549 PRESSURE: 513500 -11242.9 143.123 191.02 143.123 -11347.4 -402.911 184.011 -380.201 -13055.2 GPRESSURE: 513500 1286.75 -38.4317 125.573 31.6224 981.177 -284.77 221.003 -350.922 -906.458 PRESSAVG: 513500 710.504 -58.653 112.588 -58.653 623.35 -72.5348 101.847 -46.8817 -1224.39 GPRESSAVG: 513500 720.201 -57.3236 125.517 -58.3166 608.758 -69.1293 85.7167 -45.9879 -1221.46 ENERGY: 513500 6448.5530 12228.7743 4991.1007 254.1068 -113564.0874 1491.8449 1.8220 0.0000 35111.9132 -53035.9725 307.6287 -88147.8857 -52860.2461 309.0845 -11881.8262 453.8235 455983.6847 36.4866 35.8338 SMD 513600 -12.2443 -13.104 3.96227 0 0 -258.481 PRESSURE: 513600 -11520.5 -3.66723 -29.3907 -3.66723 -11260.1 -46.565 -28.4698 -19.8636 -12915 GPRESSURE: 513600 791.01 -71.855 89.4505 83.0008 1027.31 30.0934 108.346 127.115 -810.474 PRESSAVG: 513600 604.655 -52.8334 104.721 -52.8334 596.909 -121.627 102.153 -95.1589 -1307.53 GPRESSAVG: 513600 595.814 -54.3145 102.868 -55.5783 598.828 -129.694 102.696 -105.256 -1302.99 ENERGY: 513600 6426.4056 12227.5256 4993.3766 228.9516 -113611.1769 1410.4786 1.3464 0.0000 35096.3102 -53226.7823 307.4920 -88323.0924 -53051.6786 308.1891 -11898.5408 335.9487 455962.2196 -35.3225 -36.1177 SMD 513700 -12.6485 -13.262 4.22474 0 0 -276.787 PRESSURE: 513700 -11172.3 -19.842 -109.865 -19.842 -11836.1 -307.914 -105.125 -289.395 -13324.3 GPRESSURE: 513700 742.023 14.2046 -144.386 192.355 335.904 -62.8286 -187.214 7.10157 -1317.5 PRESSAVG: 513700 775.481 41.6245 24.0413 41.6245 573.059 -115.664 25.8724 -93.4455 -1259.62 GPRESSAVG: 513700 777.871 42.7497 30.8518 26.4385 571.848 -121.696 28.9168 -90.0077 -1259.4 ENERGY: 513700 6335.7798 12175.5687 5050.0759 259.9767 -113342.8096 1131.4348 1.5469 0.0000 35195.1450 -53193.2817 308.3580 -88388.4268 -53011.2531 308.3428 -12110.8732 -79.8572 456233.9582 29.6388 30.1057 SMD 513800 -12.3375 -13.4822 4.0891 0 0 -267.432 PRESSURE: 513800 -11455.3 -208.673 313.865 -208.673 -11618.2 -199.322 328.47 -196.694 -13614.5 GPRESSURE: 513800 513.759 -26.5335 297.166 25.7021 612.443 -103.258 326.399 -147.71 -1397.72 PRESSAVG: 513800 688.776 -38.2585 78.6264 -38.2585 542.228 -148.469 90.1666 -138.992 -1281.76 GPRESSAVG: 513800 701.182 -42.5674 72.7414 -22.7908 545.973 -141.85 84.2651 -139.578 -1289.06 ENERGY: 513800 6410.3286 12219.2103 5068.3763 260.3522 -113610.6420 1288.6684 1.4102 0.0000 35197.0127 -53165.2833 308.3743 -88362.2960 -52979.6418 308.4716 -12229.3571 -90.5074 455691.5286 -16.9174 -13.9673 SMD 513900 -12.6157 -12.8052 4.22099 0 0 -276.664 PRESSURE: 513900 -11710.6 -41.8662 83.9092 -41.8662 -11508.5 91.1958 103.242 97.617 -13949.4 GPRESSURE: 513900 503.422 -141.995 217.137 -135.251 703.575 52.3426 -205.16 -70.1356 -1703.77 PRESSAVG: 513900 815.113 -22.0824 -68.4789 -22.0824 501.847 -135.867 -51.3078 -132.506 -1306.77 GPRESSAVG: 513900 806.919 -19.0167 -67.9909 -23.5564 502.219 -134.704 -54.0593 -133.327 -1304.5 ENERGY: 513900 6465.9076 12157.4876 5142.6185 241.4526 -113108.5340 1029.9604 1.3974 0.0000 34949.6844 -53120.0255 306.2074 -88069.7098 -52936.8829 308.1385 -12389.5381 -165.5900 457187.0908 3.3957 1.5456 SMD 514000 -12.4096 -12.9501 4.63603 0 0 -305.571 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 514000 -11635.7 -323.675 -94.5835 -323.675 -12124.1 -45.0681 -85.3391 -36.9658 -13873.8 GPRESSURE: 514000 733.888 -336.218 -194.862 -148.059 6.79703 -123.757 -91.3652 38.5992 -1752.42 PRESSAVG: 514000 805.786 -60.7557 35.7471 -60.7557 480.297 14.1803 48.1567 21.7867 -1267.33 GPRESSAVG: 514000 803.109 -61.3442 24.2132 -67.4988 476.736 22.9743 57.8568 30.2709 -1272.21 TIMING: 514000 CPU: 11939.5, 0.0231881/step Wall: 11939.5, 0.0231881/step, 35.336 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 514000 6379.1244 12177.7519 5027.7931 261.3386 -113340.2707 979.5857 0.6684 0.0000 35324.3687 -53189.6398 309.4901 -88514.0085 -53006.6200 308.9863 -12544.5414 -337.2454 456354.3211 6.2524 2.5454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 514000 WRITING COORDINATES TO DCD FILE AT STEP 514000 WRITING COORDINATES TO RESTART FILE AT STEP 514000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 514000 FINISHED WRITING RESTART VELOCITIES SMD 514100 -12.7932 -12.9197 4.22854 0 0 -277.328 PRESSURE: 514100 -11611.1 6.9007 -133.261 6.9007 -11418.1 46.8959 -124.043 47.3409 -12656.6 GPRESSURE: 514100 882.833 -64.0864 -195.657 -88.4012 489.36 49.7988 -231.372 -74.1971 -581.163 PRESSAVG: 514100 802.156 -54.3409 -3.79359 -54.3409 451.598 131.162 7.29541 135.425 -1213.43 GPRESSAVG: 514100 805.36 -45.2658 8.78393 -66.4853 448.692 125.649 7.19699 134.198 -1206.09 ENERGY: 514100 6364.3375 12241.4853 5060.0853 234.9591 -113471.1972 1207.7213 0.5560 0.0000 35144.1041 -53217.9485 307.9108 -88362.0527 -53028.3464 308.5910 -11895.2637 263.6768 454878.1288 13.4408 15.9863 SMD 514200 -12.9647 -13.0563 4.14084 0 0 -271.304 PRESSURE: 514200 -11584.2 -110.155 239.355 -110.155 -11981.7 110.104 243.452 106.524 -13082.2 GPRESSURE: 514200 800.434 -225.122 105.238 -175.044 242.645 120.131 222.093 201.909 -1155.93 PRESSAVG: 514200 711.432 7.32333 -7.75459 7.32333 400.388 2.52522 0.371895 -1.03966 -1216.16 GPRESSAVG: 514200 716.691 9.38721 -15.5355 18.6996 409.279 3.75972 -5.11566 -1.05284 -1222.81 ENERGY: 514200 6357.3625 12251.7965 5059.8824 238.4342 -113630.8256 1204.6562 1.0742 0.0000 35332.4835 -53185.1360 309.5612 -88517.6195 -53001.4152 308.7471 -12216.0142 -37.6165 455052.8621 -34.7815 -32.2811 SMD 514300 -12.7411 -13.4523 4.2257 0 0 -277.27 PRESSURE: 514300 -11147.7 230.096 -36.3508 230.096 -11396.6 76.8463 -30.2352 77.7003 -13280.1 GPRESSURE: 514300 1142.94 126.225 -176.409 63.093 703.449 -27.7364 -123.954 -41.9148 -860.998 PRESSAVG: 514300 731.229 -9.50252 -26.8309 -9.50252 438.172 127.487 -22.6107 129.083 -1165.21 GPRESSAVG: 514300 721.608 -29.1327 -19.8291 0.752053 437.027 124.733 -10.146 117.312 -1161.89 ENERGY: 514300 6285.4754 12257.6113 5025.6908 249.5872 -113387.7432 1231.3529 0.5880 0.0000 35197.5041 -53139.9336 308.3786 -88337.4377 -52949.7726 308.5713 -11941.4674 328.4624 455497.4410 1.3957 -1.0847 SMD 514400 -13.0812 -13.6053 4.56818 0 0 -301.135 PRESSURE: 514400 -12281.8 109.321 -189.118 109.321 -12235 -315.735 -195.375 -313.638 -13345.5 GPRESSURE: 514400 151.229 -37.1042 -56.4344 25.9011 48.3953 -196.457 -201.165 -146.55 -1148.89 PRESSAVG: 514400 752.599 -44.8631 -77.2424 -44.8631 496.6 -42.8849 -79.9836 -41.3015 -1149.84 GPRESSAVG: 514400 752.703 -31.0163 -73.0007 -42.8526 501.711 -59.2068 -86.9537 -32.6994 -1149.96 ENERGY: 514400 6311.7896 12200.8071 4945.0739 252.8406 -113327.0627 874.4131 1.2456 0.0000 35584.5816 -53156.3112 311.7700 -88740.8928 -52970.3463 309.6149 -12620.7949 -316.4225 455951.7723 33.1182 34.8164 SMD 514500 -12.99 -13.1314 4.58728 0 0 -302.531 PRESSURE: 514500 -11460.2 203.508 -188.633 203.508 -11965.4 -195.439 -196.448 -198.178 -12990.8 GPRESSURE: 514500 1132.91 76.0268 57.4802 102.167 354.362 24.1364 -155.886 89.7756 -1083.37 PRESSAVG: 514500 642.699 51.3458 -104.212 51.3458 447.957 43.441 -110.592 41.7544 -1118.93 GPRESSAVG: 514500 645.525 51.1744 -111.786 40.9744 443.372 54.8239 -103.74 42.1193 -1114.62 ENERGY: 514500 6286.3004 12244.9442 5040.0018 213.5339 -113425.1860 1303.9947 2.3131 0.0000 35224.9743 -53109.1236 308.6193 -88334.0978 -52925.8840 308.7513 -12138.8014 134.6355 455228.9477 -9.4244 -8.5734 SMD 514600 -12.4472 -13.0047 4.8404 0 0 -320.187 PRESSURE: 514600 -11640.4 122.478 -150.628 122.478 -11818.8 -451.909 -159.418 -456.139 -12854.5 GPRESSURE: 514600 1006.07 99.6682 -188.517 220.699 624.771 -123.052 -161.269 -93.9616 -709.335 PRESSAVG: 514600 688.426 8.9368 -12.686 8.9368 455.272 43.476 -19.993 38.8387 -1156.11 GPRESSAVG: 514600 688.958 3.69757 -14.722 7.82077 451.958 50.6187 -27.8961 32.4126 -1166.02 ENERGY: 514600 6376.4873 12146.2570 5021.4604 245.5141 -113443.0792 1276.3036 2.1411 0.0000 35279.6132 -53095.3025 309.0980 -88374.9157 -52911.9145 309.0362 -12104.5276 307.1677 454698.9314 -4.1362 -8.3695 SMD 514700 -11.9113 -13.2574 4.331 0 0 -284.864 PRESSURE: 514700 -11503.8 -270.741 -147.809 -270.741 -12306.8 -251.43 -156.092 -258.15 -13522.4 GPRESSURE: 514700 696.582 -331.948 -96.3927 -136.067 -61.4556 -201.764 12.4496 -119.812 -1303.82 PRESSAVG: 514700 641.983 -84.0631 -99.3922 -84.0631 517.084 27.0333 -108.809 18.4747 -1144.5 GPRESSAVG: 514700 641.694 -86.0899 -94.2923 -77.1001 514.539 14.4097 -103.988 25.5747 -1147.43 ENERGY: 514700 6359.4950 12190.8162 5069.1062 234.5676 -113020.9526 1005.8534 1.7636 0.0000 35135.9212 -53023.4294 307.8391 -88159.3506 -52838.8487 308.9669 -12444.3513 -222.8986 456375.0847 4.8567 2.9357 SMD 514800 -12.4444 -13.3352 4.74139 0 0 -313.447 PRESSURE: 514800 -11561.8 -238.137 -130.338 -238.137 -11456.4 10.0628 -137.018 12.4157 -13554.3 GPRESSURE: 514800 647.258 -29.8394 -99.2395 -30.4392 810.001 230.757 -154.892 195.06 -1355.69 PRESSAVG: 514800 753.336 -35.0226 -132.956 -35.0226 469.737 5.96069 -141.964 6.99408 -1248.14 GPRESSAVG: 514800 749.281 -31.1951 -134.262 -32.3044 466.301 8.29501 -145.046 -0.169886 -1238.14 ENERGY: 514800 6376.5821 12323.3836 4980.1614 247.4625 -113461.3208 1223.0060 1.8622 0.0000 35288.9358 -53019.9272 309.1797 -88308.8630 -52834.8772 309.3016 -12190.8474 33.8568 454729.6629 -8.3569 -7.5179 SMD 514900 -12.7297 -13.0715 4.78188 0 0 -316.33 PRESSURE: 514900 -11582 162.339 -458.728 162.339 -11223.2 -154.288 -462.141 -144.818 -12940 GPRESSURE: 514900 795.261 172.932 -499.319 161.073 770.628 101.84 -270.422 -0.231477 -849.257 PRESSAVG: 514900 629.167 -29.5174 -7.74853 -29.5174 529.175 32.3191 -15.2105 35.9757 -1185.27 GPRESSAVG: 514900 627.167 -31.7941 -8.65096 -28.0231 534.017 36.2867 -12.1871 39.0039 -1188.02 ENERGY: 514900 6286.4626 12258.8635 5038.0710 256.3423 -113165.5279 983.1696 1.3728 0.0000 35351.8191 -52989.4271 309.7307 -88341.2462 -52801.4883 309.5128 -11915.1061 238.8772 455849.1068 -8.9766 -8.9441 SMD 515000 -13.0324 -13.4243 4.54366 0 0 -299.848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 515000 -12196.1 210.238 -62.654 210.238 -11504.7 -173.367 -66.7894 -162.671 -12971.6 GPRESSURE: 515000 385.096 224.651 47.4672 -0.524655 483.427 -123.185 36.0348 -51.7899 -984.448 PRESSAVG: 515000 548.864 -71.4655 -127.226 -71.4655 571.035 97.3386 -129.54 104.905 -1109.87 GPRESSAVG: 515000 555.581 -66.3757 -130.929 -72.667 574.875 99.2141 -128.998 100.397 -1112.08 TIMING: 515000 CPU: 11962.9, 0.0233479/step Wall: 11962.9, 0.0233479/step, 35.5731 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 515000 6363.3780 12222.3056 5006.7561 263.9398 -113444.0757 1253.6777 0.4784 0.0000 35385.2673 -52948.2729 310.0237 -88333.5403 -52763.8035 309.6142 -12224.0997 -38.6415 454980.2101 3.3419 6.1252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 515000 WRITING COORDINATES TO DCD FILE AT STEP 515000 WRITING COORDINATES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART VELOCITIES SMD 515100 -12.7065 -13.6513 4.15573 0 0 -272.964 PRESSURE: 515100 -11998.2 -8.49371 -263.571 -8.49371 -11402.9 -110.675 -265.35 -96.889 -13131.4 GPRESSURE: 515100 581.614 15.1774 -21.8908 -40.2484 560.355 -95.8198 -91.1231 -105.327 -1094.8 PRESSAVG: 515100 620.043 -29.1704 -58.9992 -29.1704 612.122 -55.3233 -61.6966 -42.4935 -1276.47 GPRESSAVG: 515100 622.043 -39.8822 -48.8553 -24.7246 605.408 -65.3426 -48.2367 -35.49 -1279.4 ENERGY: 515100 6395.2143 12154.3577 5061.2069 255.1790 -113381.7221 1328.8910 0.5259 0.0000 35264.8248 -52921.5224 308.9685 -88186.3473 -52737.8115 309.9253 -12177.5073 15.7237 455412.3892 -14.7692 -17.3167 SMD 515200 -12.5056 -13.3067 4.19286 0 0 -275.614 PRESSURE: 515200 -11927.4 -53.1481 -160.617 -53.1481 -11370.8 -175.524 -166.195 -160.821 -14034.4 GPRESSURE: 515200 450.272 -115.651 154.272 -27.4084 612.568 -42.9543 -2.59134 -196.592 -1882.88 PRESSAVG: 515200 597.121 10.2787 -74.5889 10.2787 682.762 -101.75 -80.77 -85.6122 -1307.52 GPRESSAVG: 515200 596.199 14.7811 -84.061 1.11086 686.386 -89.0807 -95.068 -84.5841 -1303.69 ENERGY: 515200 6271.5160 12223.1726 5023.8030 244.6897 -112995.2931 949.6878 0.8836 0.0000 35381.3997 -52900.1408 309.9898 -88281.5404 -52715.9672 309.7777 -12444.2051 -273.3478 455075.0739 -9.2127 -7.0363 SMD 515300 -12.6371 -12.7336 4.50062 0 0 -297.066 PRESSURE: 515300 -11933.3 -255.307 -114.448 -255.307 -11383.3 190.148 -119.432 195.574 -13727.7 GPRESSURE: 515300 414.997 -336.975 -29.5336 -195.321 633.655 202.471 -59.5649 41.3627 -1484.23 PRESSAVG: 515300 508.709 -122.011 -70.4823 -122.011 747.97 -50.5963 -74.4781 -41.655 -1297.11 GPRESSAVG: 515300 502.873 -118.095 -69.5211 -122.475 743.632 -45.9633 -71.0824 -44.3689 -1290.86 ENERGY: 515300 6309.9802 12265.2109 5016.9550 231.7301 -112995.9041 1013.0196 0.3410 0.0000 35274.0120 -52884.6553 309.0490 -88158.6673 -52698.4521 309.2322 -12348.0789 -145.1942 454845.6640 -13.4776 -14.7836 SMD 515400 -12.6605 -13.1126 4.71784 0 0 -312.227 PRESSURE: 515400 -11524.8 7.9007 16.6073 7.9007 -10977.3 123.972 15.7048 132.512 -13565.1 GPRESSURE: 515400 521.612 -40.2775 -9.51592 136.579 1012.11 27.0157 -97.2774 213.344 -1239.62 PRESSAVG: 515400 646.89 -109.715 -6.12425 -109.715 718.665 -10.2012 -7.62475 -5.20115 -1388.74 GPRESSAVG: 515400 654.479 -109.349 -6.20417 -107.977 720.188 -20.5643 -0.0782128 -6.45001 -1394.38 ENERGY: 515400 6353.8483 12121.6733 5076.4514 239.3996 -113182.7218 1080.5748 0.5323 0.0000 35355.7596 -52954.4825 309.7652 -88310.2421 -52770.9950 309.5409 -12022.3855 98.0348 454205.5491 -7.7273 -6.5699 SMD 515500 -12.4563 -13.1844 4.58046 0 0 -302.752 PRESSURE: 515500 -11836.4 -70.7435 -128.077 -70.7435 -11319.2 122.367 -128.666 126.304 -13270.1 GPRESSURE: 515500 155.582 -112.677 23.816 91.5619 464.261 17.8358 -182.497 81.1327 -1370.39 PRESSAVG: 515500 670.299 -65.6202 24.3362 -65.6202 633.012 79.7864 24.9198 85.1752 -1367.56 GPRESSAVG: 515500 673.031 -62.2409 33.6856 -69.9166 645.305 86.7108 5.70391 87.2116 -1370.87 ENERGY: 515500 6349.1989 12201.1339 5028.9600 246.4803 -113395.0818 1266.6274 1.3402 0.0000 35321.6968 -52979.6443 309.4667 -88301.3412 -52788.5829 310.2560 -12141.9099 -250.1809 455123.8171 -21.4157 -17.5101 SMD 515600 -12.3691 -13.2883 4.45355 0 0 -294.004 PRESSURE: 515600 -11646.5 -293.219 232.081 -293.219 -11768.6 -102.367 233.131 -101.805 -13350.4 GPRESSURE: 515600 826.252 -224.495 177.155 -368.799 315.532 -133.496 185.975 -248.174 -1329.5 PRESSAVG: 515600 640.314 -69.381 -17.7698 -69.381 629.626 -31.7688 -17.6612 -28.1542 -1263.39 GPRESSAVG: 515600 640.925 -77.6041 -21.9965 -68.1352 620.877 -36.6967 -11.1743 -34.385 -1259.16 ENERGY: 515600 6309.4176 12177.0674 4984.7334 241.4196 -113358.0684 1244.6193 0.7337 0.0000 35398.1183 -53001.9590 310.1363 -88400.0772 -52813.6985 309.9142 -12255.1776 -62.5727 456017.6964 2.1822 0.8802 SMD 515700 -12.7192 -13.253 4.37441 0 0 -288.574 PRESSURE: 515700 -11595 17.3715 -81.7711 17.3715 -11585.8 -20.6646 -85.7262 -21.0625 -13052.8 GPRESSURE: 515700 922.734 -124.038 57.7856 17.1614 807.586 52.4286 104.159 145.468 -1054.77 PRESSAVG: 515700 583.795 -103.446 80.6451 -103.446 562.933 -84.6804 77.9044 -87.2727 -1153.24 GPRESSAVG: 515700 588.636 -95.9269 84.2226 -95.0895 561.764 -88.1145 81.5398 -75.3011 -1155.8 ENERGY: 515700 6401.9736 12242.1309 5008.3845 240.0623 -113186.8316 1116.9833 1.1328 0.0000 35184.4223 -52991.7419 308.2640 -88176.1643 -52816.7645 309.7962 -12077.8627 225.1827 455971.7590 -2.1691 -1.7996 SMD 515800 -12.3334 -13.4911 4.27564 0 0 -281.782 PRESSURE: 515800 -11666.9 75.7008 -181.959 75.7008 -11537.8 -421.399 -187.241 -422.994 -12837.7 GPRESSURE: 515800 695.266 -18.7387 32.8129 -108.308 687.691 -74.2903 -106.058 -303.84 -907.819 PRESSAVG: 515800 716.103 -99.3676 -11.5071 -99.3676 464.271 -102.518 -15.971 -100.546 -1187.78 GPRESSAVG: 515800 703.322 -111.792 -18.2582 -100.118 474.089 -87.3869 -15.2877 -104.218 -1191.12 ENERGY: 515800 6347.7443 12308.9581 5010.7521 257.1865 -113663.4316 1394.8260 1.1567 0.0000 35391.6646 -52951.1434 310.0798 -88342.8080 -52763.5550 309.4197 -12014.1436 158.3793 455106.5760 -2.4700 -4.5680 SMD 515900 -12.9466 -13.2073 4.47303 0 0 -295.566 PRESSURE: 515900 -11136.5 -87.6817 -139.355 -87.6817 -11776.9 -307.574 -145.046 -308.64 -13280 GPRESSURE: 515900 848.561 92.3805 -231.502 38.2489 456.557 -181.117 -144.733 -230.325 -1240.81 PRESSAVG: 515900 765.892 42.2274 -68.2373 42.2274 496.434 -127.806 -72.3777 -126.779 -1233.37 GPRESSAVG: 515900 758.434 48.7334 -64.4634 38.8492 489.287 -140.43 -61.4646 -122.586 -1232.33 ENERGY: 515900 6287.3046 12317.3328 4983.1026 257.9323 -113199.8130 1067.3431 0.8859 0.0000 35257.6920 -53028.2199 308.9060 -88285.9119 -52840.0029 309.5383 -12064.4923 21.4368 456043.4345 9.6503 5.1311 SMD 516000 -12.5658 -13.174 4.79857 0 0 -318.253 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 516000 -11659.2 -85.3131 -225.638 -85.3131 -11290.7 -10.2096 -236.138 -15.1758 -13685.4 GPRESSURE: 516000 438.348 -120.244 -180.051 0.183787 687.323 -147.02 -112.333 2.76815 -1468.41 PRESSAVG: 516000 796.499 -46.1395 -16.0778 -46.1395 552.568 -122.648 -25.0102 -124.936 -1256.28 GPRESSAVG: 516000 793.869 -44.6783 -18.9054 -45.2977 553.154 -133.526 -30.7542 -126.514 -1243.05 TIMING: 516000 CPU: 11986.1, 0.0232533/step Wall: 11986.1, 0.0232533/step, 35.4225 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 516000 6377.6645 12177.2329 5013.6199 260.3693 -113072.9982 1004.4319 0.7741 0.0000 35297.3317 -52941.5739 309.2533 -88238.9056 -52751.6823 309.1038 -12211.7427 -114.2462 457077.9420 30.9282 34.6586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 516000 WRITING COORDINATES TO DCD FILE AT STEP 516000 WRITING COORDINATES TO RESTART FILE AT STEP 516000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 516000 FINISHED WRITING RESTART VELOCITIES SMD 516100 -12.3695 -13.317 4.47694 0 0 -295.976 PRESSURE: 516100 -11259.3 -164.121 -325.315 -164.121 -11831.4 -433.727 -348.117 -428.395 -13188.8 GPRESSURE: 516100 532.302 -77.1363 -90.9505 -254.998 253.322 -288.357 -305.016 -15.9116 -1397.93 PRESSAVG: 516100 753.727 -86.1467 -28.7968 -86.1467 449.848 -59.3064 -46.5963 -62.4365 -1223.14 GPRESSAVG: 516100 762.57 -92.1482 -20.261 -83.6202 456.678 -49.0393 -47.8016 -69.6864 -1241.19 ENERGY: 516100 6435.2708 12106.7829 5021.1500 241.8080 -113055.1662 1024.3999 2.4282 0.0000 35242.7662 -52980.5602 308.7752 -88223.3264 -52789.4851 308.8328 -12093.1512 -204.1016 455911.4869 -6.5232 -7.3136 SMD 516200 -12.4438 -13.2418 4.5299 0 0 -299.726 PRESSURE: 516200 -11559.7 146.303 -340.444 146.303 -11909.1 -84.207 -360.514 -76.8533 -13323 GPRESSURE: 516200 484.916 -211 -205.971 -172.261 359.099 40.2501 -169.588 -126.759 -1268.41 PRESSAVG: 516200 748.536 -36.2846 -32.4493 -36.2846 310.34 -21.338 -53.8535 -12.0385 -1036.84 GPRESSAVG: 516200 753.67 -31.5906 -40.7764 -47.0613 306.931 -29.8236 -55.8002 -3.85514 -1033.55 ENERGY: 516200 6398.8801 12102.5132 5023.7010 247.2891 -112879.7144 955.0787 2.1369 0.0000 35143.4233 -53006.6920 307.9048 -88150.1153 -52822.6909 308.6575 -12263.9390 -141.4663 457710.5735 7.3448 9.0184 LDB: ============= START OF LOAD BALANCING ============== 12035.2 LDB: ============== END OF LOAD BALANCING =============== 12035.2 SMD 516300 -12.018 -13.0424 4.65698 0 0 -308.624 PRESSURE: 516300 -11162.7 242.18 -125.516 242.18 -11557.6 -6.38876 -142.18 1.98903 -12953.9 GPRESSURE: 516300 1013.11 -91.2213 -6.36281 3.38899 599.092 7.52569 -167.448 103.231 -703.711 PRESSAVG: 516300 759.274 -1.54898 -41.039 -1.54898 294.715 -33.6365 -60.0551 -22.4587 -1135.36 GPRESSAVG: 516300 754.026 -2.59788 -35.8131 2.59676 291.536 -35.2433 -59.7952 -27.7727 -1129.3 ENERGY: 516300 6397.7934 12253.6995 5063.9229 250.0880 -113442.2434 1406.7785 1.5850 0.0000 35048.3105 -53020.0655 307.0715 -88068.3760 -52838.4216 308.4253 -11891.3908 302.8295 457078.1051 -27.1238 -27.9135 LDB: ============= START OF LOAD BALANCING ============== 12037.5 LDB: TIME 12037.5 LOAD: AVG 1.5295 MAX 1.57382 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24895 LDB: TIME 12037.5 LOAD: AVG 1.5295 MAX 1.57382 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24895 LDB: ============== END OF LOAD BALANCING =============== 12037.5 SMD 516400 -12.0387 -12.7295 4.77793 0 0 -317.098 PRESSURE: 516400 -11329.5 169.759 50.9796 169.759 -12224.6 46.7234 39.759 46.2739 -13519.6 GPRESSURE: 516400 543.738 -98.9472 175.456 -113.38 -102.86 27.6883 225.046 161.45 -1426.06 PRESSAVG: 516400 707.891 -7.01553 8.99816 -7.01553 372.528 -127.143 -7.68273 -123.376 -1120.31 GPRESSAVG: 516400 704.255 -8.79913 2.75562 -2.95394 378.516 -111.649 -12.3894 -132.354 -1127.74 ENERGY: 516400 6456.2284 12176.8943 5093.8294 236.4591 -113548.6241 1289.3459 1.2332 0.0000 35280.5370 -53014.0968 309.1061 -88294.6339 -52825.8148 309.1432 -12357.9060 -328.3937 457267.7744 -13.2970 -14.9913 SMD 516500 -12.0281 -12.7901 4.96777 0 0 -330.356 PRESSURE: 516500 -11661.5 5.01288 328.506 5.01288 -12518.8 34.0448 323.809 32.5448 -13760.2 GPRESSURE: 516500 126.47 -22.8225 218.606 -44.6667 -7.54615 -5.63321 209.992 -112.117 -1601.17 PRESSAVG: 516500 790.526 -14.853 65.2734 -14.853 447.839 -46.4709 54.8005 -51.1143 -1203.1 GPRESSAVG: 516500 798.266 -10.71 67.1772 -16.39 443.341 -62.0021 55.1776 -33.9024 -1199.99 ENERGY: 516500 6388.5043 12334.2296 5000.4176 248.5200 -113123.3264 1010.7068 1.5205 0.0000 35052.5915 -53086.8360 307.1090 -88139.4275 -52887.3306 308.0590 -12646.8637 -494.0808 457652.5531 11.7559 13.8729 SMD 516600 -11.8402 -12.9128 4.54173 0 0 -300.825 PRESSURE: 516600 -11302.5 644.433 422.992 644.433 -12265.9 338.17 415.536 336.551 -12947.8 GPRESSURE: 516600 497.178 496.928 113.94 486.294 258.675 288.618 232.046 294.933 -1214.55 PRESSAVG: 516600 689.065 94.2918 200.394 94.2918 294.845 41.8312 192.172 38.5264 -978.748 GPRESSAVG: 516600 690.455 87.7901 189.433 83.6508 294.106 60.7106 195.18 24.7053 -978.034 ENERGY: 516600 6298.2997 12327.3401 5060.3695 260.6850 -113355.1650 1190.8591 1.0775 0.0000 35047.5070 -53169.0271 307.0645 -88216.5342 -52986.5630 307.7273 -12172.0535 -152.9002 455803.2288 1.7207 2.1757 SMD 516700 -12.0159 -12.9551 4.50603 0 0 -298.414 PRESSURE: 516700 -11444.6 139.408 222.561 139.408 -12346.3 71.1485 207.433 79.0757 -13110.3 GPRESSURE: 516700 631.319 208.329 22.5109 60.4125 275.938 133.052 244.167 171.931 -1224.96 PRESSAVG: 516700 793.366 77.8284 51.3379 77.8284 479.528 -36.744 39.2916 -33.6401 -1191.37 GPRESSAVG: 516700 782.724 79.532 67.6452 80.7432 481.85 -44.5482 27.104 -30.1374 -1193.15 ENERGY: 516700 6445.0224 12310.9637 5033.9389 256.7953 -113611.7799 1350.9634 1.6522 0.0000 35087.6402 -53124.8038 307.4161 -88212.4440 -52943.5758 308.6706 -12300.4096 -105.9006 455729.8346 27.1747 23.8085 SMD 516800 -11.7491 -12.8618 4.78983 0 0 -318.202 PRESSURE: 516800 -11877.7 -15.4466 166.085 -15.4466 -12004.7 131.38 155.195 137.725 -12662.2 GPRESSURE: 516800 576.555 48.9551 118.139 -86.032 594.246 176.929 180.385 198.442 -807.731 PRESSAVG: 516800 609.702 50.7972 108.438 50.7972 434.058 42.377 96.1494 48.7408 -1070.52 GPRESSAVG: 516800 623.102 51.142 90.3735 67.6691 431.905 38.4603 112.565 51.7653 -1070.96 ENERGY: 516800 6321.9293 12284.8707 5049.8308 249.9213 -113464.0342 1209.4655 1.4374 0.0000 35260.8980 -53085.6812 308.9341 -88346.5792 -52901.4065 308.1224 -12181.5098 121.0231 456094.5157 -8.9199 -5.3178 SMD 516900 -11.9674 -12.8201 4.97657 0 0 -331.246 PRESSURE: 516900 -11426.3 -9.6049 175.16 -9.6049 -11720 68.7793 166.045 88.2021 -12649.8 GPRESSURE: 516900 644.93 -20.7193 315.382 58.8126 676.876 76.2081 253.482 69.4518 -980.408 PRESSAVG: 516900 582.358 16.1776 51.6187 16.1776 473.579 26.7478 40.753 40.2234 -1079.35 GPRESSAVG: 516900 584.013 17.1139 62.4963 0.672642 464.958 36.5757 32.6089 36.5636 -1076.56 ENERGY: 516900 6264.2081 12255.9420 5000.1829 240.7723 -113558.8480 1298.8616 1.9677 0.0000 35448.7955 -53048.1179 310.5803 -88496.9134 -52865.4234 309.5616 -11932.0459 113.7994 456880.2966 -7.8029 -9.1960 SMD 517000 -12.3654 -12.599 4.56814 0 0 -302.938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 517000 -11746.7 357.726 -30.1781 357.726 -12102.4 -4.88732 -38.6451 18.7579 -13179.2 GPRESSURE: 517000 176.629 148.453 -123.144 143.449 191.668 -24.7772 41.6923 104.129 -1301.16 PRESSAVG: 517000 586.538 21.7088 114.754 21.7088 434.665 -1.8288 103.731 19.2539 -1060.39 GPRESSAVG: 517000 584.771 23.3711 108.164 25.4937 433.981 -0.214423 107.351 10.3769 -1057.94 TIMING: 517000 CPU: 12009.4, 0.0233318/step Wall: 12009.4, 0.0233318/step, 35.5357 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 517000 6383.7708 12300.5981 5017.9483 241.3012 -113238.4303 1009.9605 1.5320 0.0000 35105.9502 -53177.3691 307.5765 -88283.3193 -52998.3941 308.1578 -12342.7470 -310.9559 457761.0589 -13.0616 -13.0625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 517000 WRITING COORDINATES TO DCD FILE AT STEP 517000 WRITING COORDINATES TO RESTART FILE AT STEP 517000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 517000 FINISHED WRITING RESTART VELOCITIES SMD 517100 -11.6753 -12.6221 4.38591 0 0 -290.346 PRESSURE: 517100 -11836.2 473.605 260.951 473.605 -11861.8 -87.484 251.533 -63.0078 -12723.7 GPRESSURE: 517100 624.876 296.531 167.847 78.2382 422.162 -95.4677 52.8891 -31.7917 -936.137 PRESSAVG: 517100 525.911 96.5215 68.1914 96.5215 489.631 -21.0622 61.2109 0.466562 -944.651 GPRESSAVG: 517100 525.324 103.314 70.9084 100.158 493.073 -28.9066 62.2058 8.80377 -943.708 ENERGY: 517100 6433.2918 12374.2936 5032.8917 251.4176 -113583.9312 1312.4766 2.2127 0.0000 35127.8826 -53049.4646 307.7687 -88177.3472 -52865.9580 308.5253 -12140.5328 36.9672 456370.1527 23.6303 24.8963 SMD 517200 -11.6994 -12.8982 4.32036 0 0 -285.861 PRESSURE: 517200 -11490.7 -313.416 -51.2853 -313.416 -10872.5 -51.7895 -59.912 -30.4666 -12795 GPRESSURE: 517200 778.622 -147.86 163.321 -172.988 1171.67 -26.6158 34.5527 82.0374 -932.145 PRESSAVG: 517200 615.285 85.569 78.7487 85.569 468.524 -48.3223 69.5093 -25.3079 -1148.52 GPRESSAVG: 517200 614.919 79.1879 83.4964 85.8195 475.624 -41.7919 71.822 -17.7197 -1158.01 ENERGY: 517200 6250.8715 12269.0588 5071.8930 262.9855 -113597.3251 1380.4213 2.4300 0.0000 35315.8661 -53043.7989 309.4157 -88359.6651 -52858.5829 309.3237 -11719.4250 339.3823 456365.8377 -21.5721 -22.4877 SMD 517300 -12.3252 -13.1292 3.93941 0 0 -259.463 PRESSURE: 517300 -12208.1 -164.484 -138.363 -164.484 -11477.7 -356.896 -149.062 -343.497 -13557.2 GPRESSURE: 517300 342.81 -85.5974 -86.8871 -160.154 482.371 -28.1661 -197.999 -136.352 -1174.86 PRESSAVG: 517300 573.859 -9.8257 81.1512 -9.8257 573.964 -115.203 71.5713 -99.4951 -1135.27 GPRESSAVG: 517300 566.478 -12.4421 85.2123 -2.79449 574.056 -121.579 61.8961 -103.011 -1128.27 ENERGY: 517300 6292.0012 12161.1283 5050.7145 260.9025 -113348.1966 1363.5002 2.6162 0.0000 35214.0977 -53003.2361 308.5240 -88217.3338 -52811.8542 309.8439 -12414.3395 -116.5603 456839.9949 4.1832 4.0875 SMD 517400 -12.5998 -13.5143 4.18759 0 0 -276.776 PRESSURE: 517400 -11947.3 -152.969 231.333 -152.969 -12116.6 -599.216 214.142 -595.537 -13554.7 GPRESSURE: 517400 631.224 -204.041 324.575 -99.3476 102.915 -108.436 312.076 -348.394 -1395.69 PRESSAVG: 517400 687.634 -61.2462 51.6288 -61.2462 578.395 -107.019 37.1131 -97.0784 -1147.39 GPRESSAVG: 517400 690.81 -50.618 48.8405 -76.5233 571.531 -99.0654 47.9014 -100.34 -1146.04 ENERGY: 517400 6330.4965 12266.5930 5103.8026 234.1018 -113285.1254 1243.0012 2.7323 0.0000 35081.1064 -53023.2916 307.3588 -88104.3980 -52839.1974 308.9092 -12539.5153 -220.5154 456118.4769 39.5476 38.7668 SMD 517500 -12.1244 -13.1148 4.10365 0 0 -271.013 PRESSURE: 517500 -12098.6 -231.15 -156.444 -231.15 -12174.2 -271.681 -170.863 -278.325 -13330.8 GPRESSURE: 517500 410.137 -324.06 -8.81258 -314.545 402.022 56.9916 223.377 13.6442 -1360.82 PRESSAVG: 517500 564.633 35.738 -8.29234 35.738 523.226 -99.2642 -25.883 -101.171 -1117.4 GPRESSAVG: 517500 561.115 35.9644 -6.59966 28.2601 528.432 -114.274 -35.893 -98.5778 -1123.33 ENERGY: 517500 6411.0591 12249.7980 5073.2979 252.1556 -113380.5320 1238.3566 2.4092 0.0000 35148.9289 -53004.5267 307.9531 -88153.4556 -52822.7114 309.2418 -12534.5114 -182.8864 456921.9799 -9.8455 -11.2628 SMD 517600 -12.3448 -12.786 4.19658 0 0 -277.539 PRESSURE: 517600 -11483.8 -124.941 -45.023 -124.941 -11389.9 -334.223 -56.6515 -328.33 -12770.5 GPRESSURE: 517600 829.047 -188.253 138.039 -131.612 690.927 -99.8788 40.1906 -9.90808 -767.097 PRESSAVG: 517600 626.402 -7.79156 146.3 -7.79156 510.204 -164.581 130.376 -164.304 -1184.58 GPRESSAVG: 517600 621.79 -10.4038 136.387 -0.167324 509.176 -157.508 138.627 -169.368 -1187.15 ENERGY: 517600 6487.2368 12281.0502 5054.5849 264.7683 -113475.1812 1286.8693 1.5439 0.0000 35227.9922 -52871.1357 308.6458 -88099.1278 -52685.8999 308.8903 -11881.3937 250.9589 456090.7869 -15.9896 -18.7268 SMD 517700 -11.9116 -13.3117 4.52716 0 0 -300.577 PRESSURE: 517700 -11431.5 261.334 219.038 261.334 -11077.9 -280.222 208.211 -275.475 -13149.3 GPRESSURE: 517700 628.22 -54.3723 112.666 131.088 712.056 -273.435 182.892 -129.835 -1185.03 PRESSAVG: 517700 561.883 -19.0627 -30.4098 -19.0627 485.516 -101.228 -40.9992 -96.8614 -1106.42 GPRESSAVG: 517700 578.59 -25.8117 -22.864 -10.6292 481.948 -105.625 -44.6924 -90.0876 -1103.14 ENERGY: 517700 6397.2020 12243.4387 5104.9244 228.2983 -113281.5441 1250.0688 1.3136 0.0000 35286.2263 -52770.0721 309.1560 -88056.2984 -52594.1841 309.7417 -11886.2251 51.7502 456650.9352 -19.6742 -14.2021 SMD 517800 -12.6195 -13.4482 4.7867 0 0 -318.679 PRESSURE: 517800 -11737.4 -91.0783 126.493 -91.0783 -11646.6 -233.441 123.162 -227.688 -13359.4 GPRESSURE: 517800 167.413 -39.8738 232.67 -18.0213 216.907 -244.294 118.353 -125.778 -1476.4 PRESSAVG: 517800 544.82 -69.4103 21.8812 -69.4103 514.551 -67.6648 15.7468 -59.3301 -1035.48 GPRESSAVG: 517800 541.67 -69.2838 21.2039 -80.2942 516.345 -61.7574 19.2896 -81.6991 -1030 ENERGY: 517800 6305.4004 12422.5453 5058.0792 241.3074 -113475.8216 1116.8077 1.6561 0.0000 35429.6761 -52900.3494 310.4128 -88330.0255 -52712.5701 309.6520 -12247.8144 -364.0259 456144.9471 7.9634 9.3383 SMD 517900 -13.0012 -12.8754 4.85909 0 0 -323.778 PRESSURE: 517900 -11840.1 -287.928 -83.3689 -287.928 -11561.6 -150.335 -90.1901 -144.132 -12849.4 GPRESSURE: 517900 388.633 -284.626 -141.425 -177.556 702.885 -122.637 -125.311 -133.735 -905.577 PRESSAVG: 517900 565.781 -137.546 -5.91894 -137.546 432.286 -161.929 -10.8656 -154.772 -968.964 GPRESSAVG: 517900 563.88 -133.172 -6.84259 -131.937 431.057 -171.343 -17.5969 -138.634 -971.65 ENERGY: 517900 6393.1727 12348.1150 5067.3320 250.4228 -113465.8062 1231.5926 2.1728 0.0000 35251.9625 -52921.0359 308.8558 -88172.9984 -52730.8699 310.1432 -12083.6830 61.9805 455463.2543 9.7010 7.7625 SMD 518000 -12.7846 -12.759 4.38976 0 0 -291.239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 518000 -11743 183.502 162.037 183.502 -12159.9 -96.6063 152.556 -94.0557 -13292.1 GPRESSURE: 518000 651.994 -17.505 -24.116 -173.227 343.344 -161.949 -24.7867 -105.023 -1110.83 PRESSAVG: 518000 572.149 -57.1787 35.1317 -57.1787 427.818 -122.05 26.3471 -116.956 -1135.86 GPRESSAVG: 518000 576.302 -66.3519 37.4061 -55.6369 434.992 -115.271 27.8276 -120.974 -1131.14 TIMING: 518000 CPU: 12032.7, 0.0232425/step Wall: 12032.7, 0.0232425/step, 35.3932 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 518000 6395.5479 12292.4776 5129.8401 227.2002 -113309.0012 950.6060 2.3911 0.0000 35384.7620 -52926.1762 310.0193 -88310.9382 -52739.0112 309.7197 -12398.3445 -38.4966 455347.8672 -45.2972 -39.9501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 518000 WRITING COORDINATES TO DCD FILE AT STEP 518000 WRITING COORDINATES TO RESTART FILE AT STEP 518000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 518000 FINISHED WRITING RESTART VELOCITIES SMD 518100 -12.1247 -12.7577 4.78725 0 0 -318.926 PRESSURE: 518100 -12013.8 212.401 212.633 212.401 -11990.5 -166.405 202.626 -171.23 -13060.4 GPRESSURE: 518100 262.245 -44.5653 234.01 43.3787 160.916 -133.914 75.638 -246.564 -1118.17 PRESSAVG: 518100 599.794 -31.3684 48.2526 -31.3684 329.544 -125.759 40.7175 -128.031 -948.418 GPRESSAVG: 518100 589.747 -33.3521 50.2025 -39.9671 329.142 -128.397 38.3134 -133.502 -952.351 ENERGY: 518100 6422.8744 12321.1508 5081.0374 241.2364 -113389.2131 1129.5340 1.2228 0.0000 35266.3848 -52925.7726 308.9821 -88192.1574 -52737.4355 310.0935 -12354.8860 -231.6709 455812.3729 -6.3603 -11.1541 SMD 518200 -12.4129 -12.1611 4.45739 0 0 -296.077 PRESSURE: 518200 -11069.8 201.019 -15.739 201.019 -11427 -129.65 -26.1633 -131.638 -12988.9 GPRESSURE: 518200 1063.3 -68.2988 -41.471 -132.572 881.472 -190.243 -56.0346 -70.3517 -656.064 PRESSAVG: 518200 582.446 50.9204 27.4979 50.9204 467.626 -104.116 15.2045 -108.032 -1037.17 GPRESSAVG: 518200 584.703 54.8158 28.9535 61.2977 460.755 -103.777 17.0661 -103.887 -1034.93 ENERGY: 518200 6345.2397 12273.2753 4989.1361 260.8376 -113427.7156 1262.6262 1.2995 0.0000 35419.7656 -52875.5358 310.3260 -88295.3014 -52686.3228 309.9167 -11828.5523 429.5685 455445.6386 4.3016 3.5097 SMD 518300 -12.7259 -12.8464 4.64787 0 0 -309.381 PRESSURE: 518300 -11810.6 255.354 389.7 255.354 -11454.1 -284.462 373.07 -273.328 -12851.7 GPRESSURE: 518300 439.77 49.4853 330.809 93.177 639.578 -250.161 180.319 -260.391 -932.72 PRESSAVG: 518300 557.813 64.9709 -9.81667 64.9709 456.19 -203.73 -22.6975 -202.3 -1058.08 GPRESSAVG: 518300 562.513 59.8141 -6.12656 55.6294 455.141 -203.734 -19.8784 -190.492 -1056.05 ENERGY: 518300 6372.7974 12372.4918 5059.6138 241.9452 -113512.9012 1335.9786 1.6051 0.0000 35238.9756 -52889.4937 308.7420 -88128.4693 -52708.8820 309.5438 -12038.8139 48.8762 456641.6855 -14.6923 -12.7978 SMD 518400 -12.0858 -12.9045 4.68864 0 0 -312.283 PRESSURE: 518400 -12060.9 248.255 -111.837 248.255 -11938.9 -330.059 -125.008 -315.045 -13014 GPRESSURE: 518400 368.201 124.969 -192.124 183.967 171.37 -317.415 -131.078 -88.5859 -1008.84 PRESSAVG: 518400 664.85 15.2927 -99.1424 15.2927 510.344 -93.0035 -111.772 -80.8855 -1177.92 GPRESSAVG: 518400 659.99 29.728 -99.1943 22.5987 514.205 -87.7372 -111.932 -90.9018 -1180.71 ENERGY: 518400 6466.8851 12130.0171 5032.1725 244.8015 -113600.6921 1258.3885 1.3292 0.0000 35636.5679 -52830.5303 312.2254 -88467.0982 -52640.6575 310.6548 -12337.9323 -156.4238 457086.0906 -0.9078 -2.1723 SMD 518500 -11.7444 -12.6783 4.28404 0 0 -284.241 PRESSURE: 518500 -11662.3 152.005 328.06 152.005 -11798.4 99.5241 315.849 106 -13608.5 GPRESSURE: 518500 544.492 50.2468 304.921 166.678 225.574 89.6622 257.373 -44.271 -1208.28 PRESSAVG: 518500 594.043 60.652 49.1184 60.652 501.928 -106.665 36.3943 -94.3617 -1126.8 GPRESSAVG: 518500 595.61 48.5456 43.852 64.8247 509.509 -106.405 37.4637 -94.9245 -1127.84 ENERGY: 518500 6327.7354 12414.9802 5059.1113 270.0450 -113348.0345 1134.8506 1.0527 0.0000 35432.0328 -52708.2264 310.4334 -88140.2592 -52526.4017 310.6304 -12356.4187 -146.0726 457631.0397 -10.2778 -7.5730 SMD 518600 -11.8949 -12.1348 4.80857 0 0 -320.755 PRESSURE: 518600 -11397.1 184.223 182.501 184.223 -11495.2 -3.71187 177.618 1.88129 -13807 GPRESSURE: 518600 897.993 -56.4594 83.8547 45.5773 552.918 19.3816 55.9929 48.7032 -1270.64 PRESSAVG: 518600 727.114 16.915 38.7824 16.915 502.509 -153.744 29.7629 -149.245 -1282.05 GPRESSAVG: 518600 722.604 22.711 44.7477 -0.105243 495.712 -158.47 34.0155 -147.392 -1271.45 ENERGY: 518600 6397.9766 12372.4132 5080.3614 245.9718 -113630.0016 1376.1402 1.0864 0.0000 35302.7574 -52853.2946 309.3008 -88156.0520 -52668.1738 310.5514 -12233.1194 60.0904 456542.8808 -17.4767 -17.7107 SMD 518700 -12.2213 -12.1931 4.93138 0 0 -329.357 PRESSURE: 518700 -12011.3 51.5624 74.5667 51.5624 -11799.5 -130.005 77.7037 -124.355 -13350 GPRESSURE: 518700 356.978 -102.786 -32.5341 -82.1697 733.245 -94.0927 -91.3202 -136.689 -1228.27 PRESSAVG: 518700 668.912 11.7778 -13.7806 11.7778 593.933 -48.731 -12.3411 -43.3855 -1275.71 GPRESSAVG: 518700 671.062 16.7726 -21.0291 17.4841 591.665 -46.436 -13.0964 -39.0804 -1282.81 ENERGY: 518700 6287.1886 12338.8590 5013.5358 240.4628 -113379.3249 1117.6560 0.6248 0.0000 35396.3124 -52984.6854 310.1205 -88380.9978 -52787.8622 309.8775 -12386.9288 -46.0166 456575.7329 -4.2896 -6.6928 SMD 518800 -12.3492 -12.4909 4.41593 0 0 -293.613 PRESSURE: 518800 -11584.6 124.643 263.951 124.643 -11588.8 -234.65 267.756 -226.922 -13062.6 GPRESSURE: 518800 671.091 155.984 -7.18833 -32.936 721.619 -124.597 200.032 172.014 -888.421 PRESSAVG: 518800 617.558 42.7083 142.448 42.7083 522.927 -45.4106 144.981 -37.1604 -1191.46 GPRESSAVG: 518800 611.289 32.6246 134.931 50.772 529.798 -53.0808 135.064 -37.4971 -1193.55 ENERGY: 518800 6385.2186 12427.1090 5044.0124 251.5090 -113420.5053 1246.2760 1.6159 0.0000 35145.6171 -52919.1473 307.9240 -88064.7644 -52731.4666 308.7219 -12078.6768 168.0965 456578.3805 -16.9929 -17.4881 SMD 518900 -12.1961 -13.0985 4.5304 0 0 -301.636 PRESSURE: 518900 -11943.7 -184.908 164.845 -184.908 -11441.4 28.308 163.836 48.526 -13170 GPRESSURE: 518900 454.495 -434.857 102.909 -235.845 535.76 139.713 106.337 73.0237 -1226.97 PRESSAVG: 518900 578.336 -11.5403 60.6626 -11.5403 582.662 -52.4492 62.1508 -40.3245 -1170.39 GPRESSAVG: 518900 586.279 -12.3594 70.632 -7.6318 579.275 -44.3099 61.6662 -49.6145 -1167.77 ENERGY: 518900 6368.9292 12354.7260 5094.9785 262.3535 -113486.7307 1339.4128 1.6324 0.0000 35233.8371 -52830.8612 308.6970 -88064.6983 -52646.8444 309.6868 -12185.0444 -78.9060 457184.4528 -3.1293 -0.7379 SMD 519000 -11.5206 -12.8434 4.39127 0 0 -292.039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 519000 -11084.3 156.488 27.8725 156.488 -11556 -56.2018 26.8457 -32.4566 -13139.3 GPRESSURE: 519000 999.046 115.526 34.6623 -43.4791 829.944 -79.7926 -38.9411 2.21014 -721.822 PRESSAVG: 519000 692.66 92.9931 64.3334 92.9931 521.912 22.494 64.7626 46.261 -1217.37 GPRESSAVG: 519000 687.383 92.321 52.5661 79.5108 518.6 23.8905 77.6882 54.4561 -1216.39 TIMING: 519000 CPU: 12056, 0.0232778/step Wall: 12056, 0.0232778/step, 35.4405 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 519000 6380.3485 12214.8378 5140.5290 254.1469 -113569.4178 1538.6519 1.2631 0.0000 35192.3653 -52847.2753 308.3336 -88039.6406 -52663.0740 309.9979 -11926.5319 369.0559 456211.1130 -0.9316 -3.4677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 519000 WRITING COORDINATES TO DCD FILE AT STEP 519000 WRITING COORDINATES TO RESTART FILE AT STEP 519000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 519000 FINISHED WRITING RESTART VELOCITIES SMD 519100 -11.3908 -12.7094 4.56524 0 0 -304.195 PRESSURE: 519100 -11600.3 -2.66473 -3.28739 -2.66473 -11946 105.298 -1.36684 122.65 -13438.9 GPRESSURE: 519100 540.87 -23.7487 18.8045 -132.889 754.219 147.137 -105.586 220.963 -1217.47 PRESSAVG: 519100 691.144 -14.4803 -90.0672 -14.4803 663.92 6.15062 -88.831 28.4351 -1394.74 GPRESSAVG: 519100 690.792 -9.35906 -81.6983 -12.5445 666.617 8.04766 -106.469 20.1298 -1399.21 ENERGY: 519100 6419.6484 12336.0973 5113.9599 247.8517 -113808.6567 1446.0335 1.0175 0.0000 35398.5164 -52845.5320 310.1398 -88244.0483 -52658.1901 309.6895 -12328.3745 25.8718 455803.8549 -13.2246 -13.9334 SMD 519200 -11.6949 -12.5504 4.64931 0 0 -310.106 PRESSURE: 519200 -12025.7 173.946 -123.97 173.946 -12128.6 284.214 -124.132 297.475 -14005.8 GPRESSURE: 519200 353.494 289.61 -102.102 161.724 398.391 270.547 59.4209 293.786 -1762.16 PRESSAVG: 519200 796.339 -25.8493 113.074 -25.8493 700.323 -125.462 113.017 -111.006 -1375.95 GPRESSAVG: 519200 802.388 -17.1005 113.192 -21.5745 701.262 -137.596 111.845 -109.353 -1374.01 ENERGY: 519200 6304.8841 12510.2684 5080.9693 259.7026 -113527.4569 1146.6444 1.0377 0.0000 35430.4315 -52793.5189 310.4194 -88223.9504 -52601.8092 311.1942 -12720.0151 -336.7589 456152.0555 40.2368 43.2132 SMD 519300 -12.6061 -12.6259 4.59471 0 0 -306.382 PRESSURE: 519300 -11579.7 -64.3981 -236.066 -64.3981 -11486.8 -110.798 -227.789 -100.51 -14207.9 GPRESSURE: 519300 758.089 -5.86384 -16.7093 -15.7263 916.349 -76.1723 104.169 -63.3651 -1821.48 PRESSAVG: 519300 858.335 22.9132 44.2391 22.9132 618.621 -2.37015 46.708 9.75739 -1458.52 GPRESSAVG: 519300 859.591 10.9954 41.0206 17.3811 601.821 0.347326 58.5842 5.31732 -1456.04 ENERGY: 519300 6350.4199 12313.6743 5058.1288 235.1601 -113706.1729 1406.8548 0.8272 0.0000 35453.0330 -52888.0749 310.6174 -88341.1078 -52696.8615 310.0482 -12424.8244 -49.0145 455120.5210 6.1442 1.7890 SMD 519400 -12.6902 -12.9663 4.74536 0 0 -316.919 PRESSURE: 519400 -10786.1 132.55 -76.6143 132.55 -11032.4 -186.856 -58.6628 -184.889 -14059.1 GPRESSURE: 519400 1196.52 15.2079 -2.03622 -216.28 916.259 -24.079 -205.322 -22.3674 -1569.08 PRESSAVG: 519400 954.049 -0.617682 36.4723 -0.617682 653.758 -138.376 51.7297 -136.005 -1629.89 GPRESSAVG: 519400 948.576 3.15535 46.3459 0.419904 658.108 -127.58 56.1428 -121.77 -1628.63 ENERGY: 519400 6395.2938 12349.6669 5085.7723 244.8011 -113862.5302 1563.2393 0.8640 0.0000 35326.7966 -52896.0962 309.5114 -88222.8928 -52722.0307 309.9481 -11959.1998 181.2362 454867.0632 -7.3607 -7.3139 SMD 519500 -12.3969 -12.9355 4.69124 0 0 -313.228 PRESSURE: 519500 -11496.1 -85.3237 -15.5232 -85.3237 -11611.5 -579.63 -7.27281 -575.539 -13706.1 GPRESSURE: 519500 517.643 -47.5091 -219.055 -40.3652 597.579 -418.331 -137.296 -328.344 -1298.38 PRESSAVG: 519500 862.411 14.4136 -17.1364 14.4136 608.721 -60.3058 -4.27212 -57.2718 -1460.69 GPRESSAVG: 519500 863.168 10.7655 -16.2758 19.4123 623.239 -61.5321 -5.2042 -60.2334 -1469.91 ENERGY: 519500 6351.5205 12295.5638 5094.0637 249.9134 -113701.8003 1299.4448 0.5708 0.0000 35537.5034 -52873.2199 311.3575 -88410.7233 -52680.5004 310.8059 -12271.2225 -61.0518 455654.6700 3.4792 5.4999 SMD 519600 -12.0836 -12.4289 4.21905 0 0 -280.49 PRESSURE: 519600 -10700 -120.24 -135.076 -120.24 -11376.5 -370.419 -124.59 -352.904 -13553.1 GPRESSURE: 519600 1165.15 150.235 -158.191 -70.8353 911.637 -186.345 43.3161 -330.538 -1226.21 PRESSAVG: 519600 794.8 -69.4989 7.32406 -69.4989 549.994 -75.6712 17.0297 -61.5189 -1380.66 GPRESSAVG: 519600 793.851 -72.3772 6.93069 -62.9171 543.879 -74.0371 23.2436 -67.1599 -1372.96 ENERGY: 519600 6387.4097 12250.0663 5055.3078 253.9454 -113653.1984 1427.4115 1.0302 0.0000 35303.5889 -52974.4386 309.3081 -88278.0275 -52794.1708 309.9621 -11876.5212 283.5228 454569.7626 -11.9549 -11.7430 SMD 519700 -12.0213 -12.4846 4.31575 0 0 -287.278 PRESSURE: 519700 -11237.8 -148.295 -95.9037 -148.295 -11485.1 -267.02 -89.7162 -254.585 -13387.4 GPRESSURE: 519700 1012.33 67.1164 109.995 12.5698 602.872 -86.3425 150.511 -0.032581 -1283.24 PRESSAVG: 519700 836.367 119.349 24.4046 119.349 613.708 -113.23 31.5619 -99.7875 -1371.22 GPRESSAVG: 519700 839.314 122.519 13.9612 114.217 619.133 -122.244 25.6038 -95.8132 -1378.58 ENERGY: 519700 6363.4674 12378.3883 5098.6789 233.1111 -113415.7945 1202.6941 0.6329 0.0000 35149.9013 -52988.9206 307.9616 -88138.8218 -52813.3217 309.0861 -12036.7390 110.6550 455194.6430 26.2848 26.6211 SMD 519800 -12.5056 -12.0762 4.64578 0 0 -310.278 PRESSURE: 519800 -11238.6 16.4716 -293.211 16.4716 -11325.3 -546.679 -284.861 -545.141 -13939.8 GPRESSURE: 519800 850.935 0.287673 66.0179 -110.047 1129.08 -169.437 -5.95648 -340.31 -1458.63 PRESSAVG: 519800 783.498 -48.0794 -105.86 -48.0794 668.351 -138.181 -98.3665 -131.66 -1434.71 GPRESSAVG: 519800 784.494 -43.4567 -101.178 -53.679 659.26 -143.294 -103.839 -139.433 -1439.43 ENERGY: 519800 6364.2079 12306.9749 5079.1763 262.9703 -113199.2593 1053.2229 0.6197 0.0000 35180.9516 -52951.1359 308.2336 -88132.0875 -52768.4766 309.4447 -12167.8874 173.7951 455348.0960 5.7124 1.4402 SMD 519900 -12.434 -12.2733 4.81173 0 0 -321.877 PRESSURE: 519900 -10961.5 170.695 -345.934 170.695 -11916.8 -447.106 -339.314 -444.5 -14023.4 GPRESSURE: 519900 938.749 228.16 -313.721 54.1895 612.653 -342.736 -262.525 -406.102 -1523.89 PRESSAVG: 519900 733.445 -70.6115 -59.4963 -70.6115 651.123 -188.889 -51.0906 -187.674 -1303.81 GPRESSAVG: 519900 729.945 -80.4101 -55.2877 -67.6843 646.923 -185.319 -55.099 -178.135 -1289.24 ENERGY: 519900 6367.7706 12383.5867 5064.4884 227.0202 -113618.8586 1159.2324 0.2227 0.0000 35445.2878 -52971.2498 310.5496 -88416.5376 -52780.7865 309.4226 -12300.5551 9.1708 454800.8090 26.9188 29.2088 SMDTITLE: TS CURRENT_POSITION FORCE SMD 520000 -12.1236 -12.8166 4.85457 0 0 -324.923 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 520000 -12041.5 -379.039 -91.625 -379.039 -11724 -383.265 -85.8496 -378.128 -14092.5 GPRESSURE: 520000 123.419 32.226 63.6611 -85.6458 485.89 -244.95 150.878 -329.876 -1789.51 PRESSAVG: 520000 775.236 -54.8372 -48.162 -54.8372 609.566 -157.28 -41.9112 -153.663 -1341.46 GPRESSAVG: 520000 775.392 -47.7405 -46.9598 -57.656 618.417 -148.698 -42.3531 -165.889 -1352.8 TIMING: 520000 CPU: 12079.2, 0.02326/step Wall: 12079.2, 0.02326/step, 35.4069 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520000 6387.7369 12320.2035 5052.1332 250.5608 -113148.8396 991.2342 0.1690 0.0000 35170.5481 -52976.2538 308.1425 -88146.8020 -52790.6087 309.5489 -12619.3368 -393.4017 455084.5134 14.4479 13.6703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 520000 WRITING COORDINATES TO DCD FILE AT STEP 520000 WRITING COORDINATES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART VELOCITIES SMD 520100 -12.0125 -13.1263 4.60319 0 0 -307.527 PRESSURE: 520100 -11598.3 30.9504 233.764 30.9504 -11431.8 -278.319 237.926 -271.4 -13067.9 GPRESSURE: 520100 729.427 27.9081 345.479 154.37 665.396 -218.632 157.201 -149.414 -791.465 PRESSAVG: 520100 722.508 99.9175 47.1592 99.9175 570.288 -56.6896 50.2159 -53.2435 -1227.5 GPRESSAVG: 520100 732.789 92.8947 41.3312 108.854 563.086 -58.2757 61.3867 -40.782 -1226.93 ENERGY: 520100 6329.5453 12412.3383 5074.7549 255.9611 -113643.3726 1454.9815 0.5305 0.0000 35186.4485 -52928.8123 308.2818 -88115.2609 -52744.9425 309.7394 -12032.6495 201.1193 454988.3222 21.7663 22.9809 SMD 520200 -12.1929 -13.0962 4.59522 0 0 -307.043 PRESSURE: 520200 -11402.8 -102.208 60.0516 -102.208 -11369.8 -103.662 63.0047 -99.898 -13183.9 GPRESSURE: 520200 621.127 -46.516 162.713 -226.769 659.602 69.9173 -125.683 0.874131 -1075.43 PRESSAVG: 520200 765.469 53.0557 143.134 53.0557 513.359 -128.007 149.43 -122.306 -1302.02 GPRESSAVG: 520200 758.032 71.1019 145.77 34.0784 515.553 -126.449 144.892 -123.703 -1304.12 ENERGY: 520200 6323.1821 12212.5412 5051.2177 237.6205 -113333.4734 1300.2913 0.5935 0.0000 35274.0201 -52934.0071 309.0490 -88208.0272 -52744.4426 309.2856 -11985.5050 68.4315 456413.9311 -7.7312 -10.1775 LDB: ============= START OF LOAD BALANCING ============== 12128.3 LDB: ============== END OF LOAD BALANCING =============== 12128.3 SMD 520300 -12.025 -12.9985 4.64956 0 0 -310.888 PRESSURE: 520300 -11383.2 -350.079 309.797 -350.079 -12576.9 -475.023 319.962 -475.36 -13436.7 GPRESSURE: 520300 513.099 -210.876 264.773 -173.201 -124.154 -419.528 180.428 -313.371 -1636.77 PRESSAVG: 520300 755.353 24.0885 89.5148 24.0885 495.108 -214.22 97.5257 -212.59 -1247.81 GPRESSAVG: 520300 752.492 17.2633 89.2466 33.2527 497.417 -223.24 90.9966 -212.399 -1244.35 ENERGY: 520300 6404.7397 12450.3320 5036.3352 239.4079 -113245.0196 1190.9229 0.5932 0.0000 35100.1677 -52822.5208 307.5258 -87922.6885 -52639.8408 309.2725 -12465.6164 -415.9407 457333.6790 0.8843 1.8540 LDB: ============= START OF LOAD BALANCING ============== 12130.6 LDB: TIME 12130.6 LOAD: AVG 1.52947 MAX 1.58257 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2481 LDB: TIME 12130.6 LOAD: AVG 1.52947 MAX 1.58257 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2481 LDB: ============== END OF LOAD BALANCING =============== 12130.6 SMD 520400 -11.6559 -12.9348 4.41802 0 0 -294.87 PRESSURE: 520400 -11663 -90.5495 383.075 -90.5495 -11503.6 -899.487 388.847 -901.001 -13118.6 GPRESSURE: 520400 508.368 -4.46037 118.737 -223.959 612.592 -519.508 49.5385 -495.596 -1195.87 PRESSAVG: 520400 753.914 -68.3563 49.8672 -68.3563 489.368 -125.2 54.767 -124.723 -1223.62 GPRESSAVG: 520400 750.761 -72.5528 58.7336 -53.2643 490.371 -120.419 55.0963 -128.203 -1221.79 ENERGY: 520400 6337.1971 12323.1763 5077.2085 230.8174 -113304.9838 1116.6413 1.2840 0.0000 35455.9111 -52762.7481 310.6426 -88218.6592 -52575.4190 309.9487 -12095.0587 -24.9685 456714.0551 6.5533 6.4478 SMD 520500 -12.0669 -12.5327 4.55444 0 0 -304.418 PRESSURE: 520500 -11206.8 130.833 281.032 130.833 -11730 -408.219 288.468 -403.038 -13321.9 GPRESSURE: 520500 830.315 168.607 118.068 65.1797 526.124 -195.964 160.267 -127.136 -1153.3 PRESSAVG: 520500 789.464 3.42497 15.4381 3.42497 444.435 -114.582 20.9826 -114.977 -1217.93 GPRESSAVG: 520500 791.048 -3.90845 11.9066 -3.81752 449.429 -116.97 28.0236 -107.978 -1225.97 ENERGY: 520500 6334.9899 12310.1097 5127.0033 227.7086 -113791.9618 1437.9163 1.4784 0.0000 35591.4662 -52761.2894 311.8303 -88352.7556 -52575.8369 310.6976 -12086.2201 67.7115 455811.3265 5.3217 4.8364 SMD 520600 -12.3342 -12.4893 4.78396 0 0 -320.434 PRESSURE: 520600 -10956.7 234.985 -55.9901 234.985 -11768.3 -407.404 -53.5006 -392.751 -12953 GPRESSURE: 520600 1265.04 159.583 -187.587 47.2227 638.706 -91.2247 85.9408 -275.055 -823.349 PRESSAVG: 520600 764.734 80.1309 13.5279 80.1309 541.097 -102.513 20.1109 -94.6167 -1328.24 GPRESSAVG: 520600 773.883 80.2546 7.12261 80.0707 540.883 -100.008 21.1557 -99.8936 -1321.93 ENERGY: 520600 6249.4402 12189.1899 5137.5672 259.5842 -113579.7770 1393.1973 1.4926 0.0000 35636.8685 -52712.4371 312.2281 -88349.3056 -52515.5162 310.8185 -11892.6542 360.1327 456047.8806 -7.4699 -2.3891 SMD 520700 -11.6521 -12.4987 4.3756 0 0 -292.132 PRESSURE: 520700 -11632.7 -6.54188 -5.94814 -6.54188 -12089.6 -171.057 -3.82321 -157.334 -13570.4 GPRESSURE: 520700 501.267 24.9096 272.303 -34.8971 205.827 -96.1939 48.2143 -228.163 -1509.98 PRESSAVG: 520700 785.162 5.11965 138.066 5.11965 484.58 -90.9324 140.72 -76.1131 -1239.71 GPRESSAVG: 520700 785.031 11.3653 143.82 1.97932 481.724 -95.2735 141.161 -82.4008 -1240.52 ENERGY: 520700 6347.4824 12439.6883 5119.5081 256.5044 -113487.4198 1338.5446 0.9161 0.0000 35300.8150 -52683.9609 309.2838 -87984.7760 -52498.9637 310.5998 -12430.9046 -267.6281 456588.1069 10.0105 8.7437 SMD 520800 -11.3101 -12.6444 4.34217 0 0 -289.878 PRESSURE: 520800 -11559.4 76.2659 160.327 76.2659 -11851 -110.072 156.977 -100.344 -13851.1 GPRESSURE: 520800 734.299 186.548 201.749 135.961 462.543 -17.955 330.064 92.2246 -1644.87 PRESSAVG: 520800 793.347 -67.7969 58.9325 -67.7969 478.214 -134.94 56.1114 -126.478 -1284.21 GPRESSAVG: 520800 788.55 -64.247 54.1192 -70.8977 469.259 -136.273 63.5894 -118.473 -1280.17 ENERGY: 520800 6363.9095 12421.8084 5185.3553 274.1450 -113194.2757 1087.1697 0.8972 0.0000 35190.9747 -52670.0158 308.3214 -87860.9905 -52483.0611 310.1970 -12420.4856 -149.3421 456347.3710 -4.2148 -7.4523 SMD 520900 -12.0157 -12.5776 4.50339 0 0 -301.149 PRESSURE: 520900 -11534.4 -212.649 443.023 -212.649 -11932.3 0.579195 439.19 -3.16911 -13206.8 GPRESSURE: 520900 700.072 -183.886 552.644 -92.5827 433.743 141.079 403.474 45.5225 -1403.67 PRESSAVG: 520900 745.035 -32.658 99.4372 -32.658 500.279 -29.2971 96.245 -27.0403 -1208.68 GPRESSAVG: 520900 738.507 -33.0332 99.4244 -30.6809 514.018 -17.1178 87.5288 -35.8254 -1213.77 ENERGY: 520900 6363.0578 12384.5268 5060.3120 264.3018 -113132.8906 1188.6392 1.8927 0.0000 35214.9399 -52655.2203 308.5314 -87870.1601 -52473.5230 309.8875 -12224.4737 -89.9498 456391.5697 12.2110 12.9187 SMD 521000 -12.5157 -12.2577 4.65664 0 0 -311.866 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 521000 -11604.9 -134.028 152.01 -134.028 -12183.7 302.796 151.621 300.408 -13692.4 GPRESSURE: 521000 417.502 19.356 103.551 -78.8292 285.091 310.103 185.659 274.838 -1403.45 PRESSAVG: 521000 760.709 -5.25994 144.311 -5.25994 587.501 -40.2026 141.032 -43.3952 -1347.02 GPRESSAVG: 521000 762.756 -13.6838 143.37 -6.92782 586.131 -53.0556 130.901 -31.8556 -1343.8 TIMING: 521000 CPU: 12102.5, 0.0233065/step Wall: 12102.5, 0.0233065/step, 35.4711 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 521000 6347.4627 12341.2235 5165.1233 255.2068 -113380.5669 1140.7852 0.5778 0.0000 35416.8117 -52713.3760 310.3001 -88130.1877 -52534.1966 309.5768 -12493.6785 -233.6190 454286.4970 0.3968 1.6969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 521000 WRITING COORDINATES TO DCD FILE AT STEP 521000 WRITING COORDINATES TO RESTART FILE AT STEP 521000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 521000 FINISHED WRITING RESTART VELOCITIES SMD 521100 -11.9108 -12.5049 4.60234 0 0 -308.163 PRESSURE: 521100 -11222.1 -350.102 175.531 -350.102 -12003.8 -146.955 174.414 -142.737 -13482.7 GPRESSURE: 521100 1229.37 -138.765 -7.84395 -159.732 680.54 -51.0707 200.224 -68.1895 -1058.25 PRESSAVG: 521100 772.766 -131.536 125.288 -131.536 556.757 -21.977 124.619 -18.9666 -1278.33 GPRESSAVG: 521100 767.663 -123.937 127.086 -128.693 563.013 -15.5061 124.936 -26.6934 -1278.42 ENERGY: 521100 6368.4766 12341.8629 5119.6454 254.5656 -113566.8811 1335.2540 0.5547 0.0000 35360.1487 -52786.3731 309.8036 -88146.5217 -52599.8604 310.0254 -12236.2061 283.8887 454484.6593 17.0648 17.4174 SMD 521200 -11.6104 -12.5218 4.35593 0 0 -291.112 PRESSURE: 521200 -11529.5 -231.967 363.116 -231.967 -12025.1 -476.847 360.078 -466.002 -13702.7 GPRESSURE: 521200 886.684 -225.09 -18.9139 -76.9312 443.689 -324.119 90.2189 -278.688 -1213.54 PRESSAVG: 521200 704.469 -33.3429 87.4339 -33.3429 567.723 13.7667 86.2553 21.537 -1358.75 GPRESSAVG: 521200 704.509 -38.1572 79.001 -31.857 546.527 8.71546 105.603 22.3993 -1355.91 ENERGY: 521200 6404.4785 12351.4534 5081.2375 247.2177 -113337.9983 1232.3741 1.2482 0.0000 35196.8964 -52823.0924 308.3733 -88019.9888 -52642.6709 310.4417 -12419.1161 38.9433 455189.8379 -28.8521 -34.9577 SMD 521300 -12.4359 -12.2319 4.42642 0 0 -296.079 PRESSURE: 521300 -11585.5 -24.5872 468.23 -24.5872 -11801.2 -238.672 476.04 -237.379 -13062.3 GPRESSURE: 521300 697.057 -114.562 354.949 39.2579 413.244 -128.766 275.611 -107.828 -857.039 PRESSAVG: 521300 718.286 -11.4528 128.046 -11.4528 441.755 -49.5896 128.716 -44.2353 -1177.49 GPRESSAVG: 521300 717.719 -3.23996 147.075 -14.1681 446.401 -43.3333 120.192 -54.6364 -1175.44 ENERGY: 521300 6444.5797 12401.8776 5094.0329 254.5213 -113676.9973 1393.4772 1.1925 0.0000 35246.3362 -52840.9799 308.8065 -88087.3161 -52659.3108 310.0486 -12149.6700 84.4209 455518.3728 -5.8175 -3.7749 SMD 521400 -12.7394 -12.7522 4.66551 0 0 -312.76 PRESSURE: 521400 -11287.7 -13.6892 -52.202 -13.6892 -12156.9 163.43 -43.7754 170.216 -13810.1 GPRESSURE: 521400 598.767 15.5704 159.148 -131.646 161.605 190.749 -42.0384 34.8293 -1590.08 PRESSAVG: 521400 747.77 -24.7328 180.547 -24.7328 528.25 -21.0498 188.619 -16.8102 -1257.84 GPRESSAVG: 521400 761.034 -31.7967 179.731 -34.1196 531.96 -28.2273 185.324 -12.3195 -1275.12 ENERGY: 521400 6374.3274 12383.4658 5113.2251 258.8823 -113412.6993 1042.6690 1.0834 0.0000 35310.2805 -52928.7657 309.3667 -88239.0463 -52745.3643 310.8630 -12418.2196 -276.5708 455785.3656 6.0589 5.9572 SMD 521500 -12.2008 -13.1341 4.14217 0 0 -276.469 PRESSURE: 521500 -11502.9 87.5056 -39.6046 87.5056 -11097.4 312.131 -40.5225 318.395 -13351.1 GPRESSURE: 521500 650.626 131.724 1.08354 1.18877 581.301 283.621 94.7202 275.234 -1265.17 PRESSAVG: 521500 891.1 -40.0387 103.339 -40.0387 504.878 23.223 111.283 28.8145 -1304.27 GPRESSAVG: 521500 891.657 -38.6979 98.1015 -33.1453 502.468 23.5673 116.687 36.9538 -1300.59 ENERGY: 521500 6454.9399 12352.6694 5049.0621 263.5027 -113536.5098 1235.9197 0.5392 0.0000 35250.8301 -52929.0467 308.8458 -88179.8768 -52743.0380 310.6324 -11983.7961 -11.0801 454833.7739 30.5689 31.1780 SMD 521600 -12.2692 -12.9617 4.27962 0 0 -286.088 PRESSURE: 521600 -11399 19.4635 -477.39 19.4635 -11388.6 -160.298 -475.466 -146.75 -13896.8 GPRESSURE: 521600 949.197 -277.991 -369.416 -172.069 535.752 -55.3309 -194.52 256.173 -1454.56 PRESSAVG: 521600 792.885 -108.792 46.7532 -108.792 596.708 78.3314 42.9833 87.1858 -1378.3 GPRESSAVG: 521600 792.453 -119.321 40.1924 -110.499 596.06 91.4966 38.7623 88.2155 -1369.97 ENERGY: 521600 6460.6500 12270.8312 5120.6022 248.5145 -113656.8773 1491.2692 0.3232 0.0000 35264.8888 -52799.7982 308.9690 -88064.6870 -52616.4650 309.6311 -12228.1108 10.1313 454760.2558 3.7632 6.1821 SMD 521700 -12.0764 -12.8488 4.49024 0 0 -300.791 PRESSURE: 521700 -11221.2 78.4456 -411.033 78.4456 -11669.5 -375.366 -400.643 -355.203 -14296.8 GPRESSURE: 521700 755.62 146.21 -74.85 1.05271 256.983 -204.237 -163.693 -95.8744 -1805.95 PRESSAVG: 521700 766.014 -148.548 -38.9637 -148.548 634.516 -103.956 -32.0191 -86.3879 -1361.32 GPRESSAVG: 521700 763.216 -132.993 -27.4752 -147.178 643.173 -117.294 -33.9999 -94.2499 -1362.24 ENERGY: 521700 6457.7155 12386.6990 5131.2494 229.6965 -113579.8801 1213.3444 0.8914 0.0000 35376.2720 -52784.0119 309.9449 -88160.2839 -52597.0116 310.1820 -12395.8046 -264.4477 455590.8828 13.0716 14.7157 SMD 521800 -11.8843 -12.3721 4.2561 0 0 -284.593 PRESSURE: 521800 -11592.9 -206.136 -399.133 -206.136 -11210.3 137.174 -391.601 143.385 -13669.5 GPRESSURE: 521800 655.463 -296.425 -156.188 -395.927 649.101 58.735 -187.784 257.424 -1416.82 PRESSAVG: 521800 761.337 -76.7817 -99.8868 -76.7817 570.271 24.9027 -93.8044 37.1316 -1371.56 GPRESSAVG: 521800 763.819 -79.3521 -108.014 -75.7698 565.598 21.5392 -90.36 31.9668 -1370.79 ENERGY: 521800 6453.8087 12291.0610 5053.8975 263.3969 -113623.1381 1437.6613 0.6295 0.0000 35368.2038 -52754.4793 309.8742 -88122.6831 -52567.6486 310.9392 -12157.5813 -37.4187 455070.5189 -13.3181 -13.7903 SMD 521900 -11.8602 -12.7444 4.42867 0 0 -296.652 PRESSURE: 521900 -11630.1 -46.8432 -263.932 -46.8432 -11061.7 -319.439 -260.046 -327.013 -13626 GPRESSURE: 521900 1110.36 -264.711 -85.444 -316.405 1066.79 -185.247 -43.075 -109.97 -1161.86 PRESSAVG: 521900 746.525 -16.4784 -43.0103 -16.4784 577.729 -35.2728 -37.4247 -34.8543 -1339.32 GPRESSAVG: 521900 748.617 -13.6346 -46.5879 -8.34293 577.35 -33.704 -31.552 -29.0234 -1339.03 ENERGY: 521900 6459.6535 12403.6119 5122.9386 247.9870 -113401.9921 1167.0081 0.6359 0.0000 35268.3865 -52731.7706 308.9997 -88000.1570 -52551.2389 310.2346 -12105.9229 338.4295 454998.9542 -5.0207 -4.3538 SMD 522000 -11.5412 -12.6935 4.48362 0 0 -300.54 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 522000 -12430 0.928365 -183.181 0.928365 -12062.8 12.9204 -178.042 13.796 -13294.7 GPRESSURE: 522000 -5.30645 29.6822 111.259 52.7476 101.319 312.246 -6.9787 29.5547 -1357.48 PRESSAVG: 522000 724.827 -32.446 87.7034 -32.446 561.532 -13.1576 94.925 -16.5724 -1216.98 GPRESSAVG: 522000 717.542 -36.2725 93.4586 -40.3384 561.668 -5.26743 92.2767 -23.0851 -1227.47 TIMING: 522000 CPU: 12125.8, 0.0232939/step Wall: 12125.8, 0.0232939/step, 35.4455 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 522000 6428.4852 12479.4681 5111.0929 262.2383 -113182.3450 882.2709 0.8309 0.0000 35327.0521 -52690.9066 309.5137 -88017.9587 -52508.7511 310.3400 -12595.8542 -420.4888 456781.6323 23.1251 17.2464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 522000 WRITING COORDINATES TO DCD FILE AT STEP 522000 WRITING COORDINATES TO RESTART FILE AT STEP 522000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 522000 FINISHED WRITING RESTART VELOCITIES SMD 522100 -10.967 -12.4769 4.01398 0 0 -267.979 PRESSURE: 522100 -11235.6 -166.211 163.778 -166.211 -10528.9 -94.7707 167.671 -86.2316 -12579.7 GPRESSURE: 522100 972.748 -20.8459 238.642 -123.622 1339.61 -28.4863 137.279 -10.7384 -568.037 PRESSAVG: 522100 635.247 -128.823 108.01 -128.823 574.771 96.7402 111.872 100.518 -1234.35 GPRESSAVG: 522100 634.239 -132.191 98.6428 -119.718 573.491 97.3086 104.72 106.821 -1239.62 ENERGY: 522100 6379.7842 12259.7526 5057.1561 242.8071 -113716.0002 1576.0441 0.8553 0.0000 35543.2106 -52656.3902 311.4075 -88199.6008 -52474.9587 310.5669 -11448.0522 581.4410 454473.4234 -8.1120 -10.6295 SMD 522200 -10.9859 -12.5829 4.15473 0 0 -277.828 PRESSURE: 522200 -11743.6 -349.209 -51.1945 -349.209 -11967.9 -269.485 -50.0347 -258.733 -13787.9 GPRESSURE: 522200 220.732 -146.006 189.808 -314.303 208.519 -132.502 61.483 -273.041 -1702.16 PRESSAVG: 522200 703.552 -98.6376 -44.4265 -98.6376 576.397 -67.5839 -41.6225 -55.2543 -1245.66 GPRESSAVG: 522200 701.453 -98.0134 -48.6779 -106.53 583.271 -65.7979 -40.2536 -60.345 -1235.93 ENERGY: 522200 6516.9247 12259.6886 5092.4996 236.7247 -113310.0748 1012.3461 1.3322 0.0000 35551.4375 -52639.1212 311.4796 -88190.5587 -52454.5099 311.8621 -12499.7711 -424.3045 455982.4146 11.4304 16.2640 SMD 522300 -10.8495 -12 4.35608 0 0 -291.887 PRESSURE: 522300 -11253.3 -193.147 -22.3805 -193.147 -11159.2 -9.58382 -20.3522 -8.30451 -13318.2 GPRESSURE: 522300 865.168 -123.423 62.4635 -297.718 895.003 -29.1322 -32.1542 -84.181 -1159.21 PRESSAVG: 522300 674.804 -143.87 51.3849 -143.87 551.529 -79.5065 50.3385 -73.2161 -1276.46 GPRESSAVG: 522300 675.475 -137.873 52.8354 -142.975 547.839 -91.4701 50.4404 -67.2098 -1267.76 ENERGY: 522300 6429.5309 12477.3316 5068.3666 252.2962 -113336.1597 1200.0698 0.9790 0.0000 35297.7064 -52609.8793 309.2566 -87907.5856 -52429.1413 310.7602 -11910.2180 200.3218 455943.9120 -16.7106 -14.8142 SMD 522400 -11.1701 -12.3272 4.60443 0 0 -309.212 PRESSURE: 522400 -11372.3 -261.961 -82.8748 -261.961 -11450.2 -213.199 -80.7798 -204.154 -13034.6 GPRESSURE: 522400 821.129 -166.578 -39.6817 -77.6368 891.202 -149.555 -134.61 -302.413 -997.255 PRESSAVG: 522400 728.685 -76.4397 -91.6814 -76.4397 568.952 7.7595 -88.1231 9.86891 -1247.51 GPRESSAVG: 522400 740.602 -77.6093 -86.3559 -70.3026 569.28 14.2692 -93.1024 3.6797 -1253.85 ENERGY: 522400 6500.5084 12338.8059 5120.7503 244.1845 -113649.8129 1262.8361 1.1374 0.0000 35605.9622 -52575.6281 311.9573 -88181.5903 -52397.7493 311.8725 -11952.3757 238.3587 455126.5374 16.7105 18.6779 SMD 522500 -11.3474 -12.7006 4.03223 0 0 -269.525 PRESSURE: 522500 -11471.4 -403.737 -167.119 -403.737 -11865.4 95.5331 -167.644 109.041 -13620.7 GPRESSURE: 522500 634.605 -221.042 -155.147 -97.2562 595.516 123.026 -34.6385 63.2795 -1146.52 PRESSAVG: 522500 577.964 -83.3393 -5.62454 -83.3393 596.298 -2.38189 -6.24708 10.5774 -1156.49 GPRESSAVG: 522500 574.335 -81.8468 -14.7767 -88.6 591.945 -5.96908 -1.20724 14.8747 -1156.48 ENERGY: 522500 6511.1364 12325.6074 5177.7384 263.5571 -113385.9886 1358.6561 1.6550 0.0000 35258.3288 -52489.3095 308.9115 -87747.6383 -52307.5867 311.7881 -12319.1475 27.8658 455602.0471 5.9232 3.2680 SMD 522600 -11.5492 -12.7072 4.17907 0 0 -279.796 PRESSURE: 522600 -11605 -408.322 -161.182 -408.322 -11400.2 195.225 -164.486 205.443 -13363 GPRESSURE: 522600 456.363 -200.576 -263.016 -242.018 660.577 306.444 -252.716 69.8141 -1161.35 PRESSAVG: 522600 684.232 -72.9817 32.5983 -72.9817 599.455 52.4523 32.6315 62.215 -1281.76 GPRESSAVG: 522600 675.167 -83.6554 45.7726 -71.7732 606.504 54.2576 24.5866 63.4434 -1273.76 ENERGY: 522600 6392.3781 12246.0256 5106.8171 265.2695 -113552.4739 1365.8617 1.4205 0.0000 35644.7606 -52529.9408 312.2972 -88174.7014 -52340.8907 311.2581 -12122.7349 -14.8048 455838.2374 0.6411 2.6381 SMD 522700 -11.6 -12.7961 4.29596 0 0 -287.988 PRESSURE: 522700 -12624.5 224.694 255.724 224.694 -12418.2 -46.0111 264.563 -31.2438 -13983.4 GPRESSURE: 522700 -102.886 352.786 143.566 404.078 -240.379 225.422 204.945 30.0193 -1764.99 PRESSAVG: 522700 531.607 -195.915 -50.0646 -195.915 577.067 -2.07717 -42.5624 10.1687 -1184.46 GPRESSAVG: 522700 540.341 -185.37 -48.7807 -214.317 571.332 1.23758 -30.6914 0.550377 -1189.28 ENERGY: 522700 6380.2447 12216.8065 5148.4776 233.8998 -113390.1921 1233.8012 2.0510 0.0000 35602.7785 -52572.1328 311.9294 -88174.9113 -52383.6280 312.3545 -13008.7150 -702.7525 456061.3972 -25.2607 -25.8691 SMD 522800 -12.0914 -13.0012 4.34695 0 0 -291.6 PRESSURE: 522800 -11672.7 -361.051 -145.591 -361.051 -11194 -14.48 -143.249 -0.727896 -13068.4 GPRESSURE: 522800 738.783 -178.352 86.6612 -177.789 1069.02 -47.4299 -123.369 65.6402 -1034.52 PRESSAVG: 522800 578.784 -97.7033 51.8273 -97.7033 559.411 -20.0592 56.4713 -3.38254 -1136.08 GPRESSAVG: 522800 575.03 -99.7842 50.6844 -90.171 564.534 -24.7649 57.502 7.66175 -1141.12 ENERGY: 522800 6442.5400 12313.9719 5121.8159 236.9906 -113446.7047 1354.0659 2.6608 0.0000 35468.1051 -52506.5544 310.7495 -87974.6595 -52319.2074 311.8063 -11978.3348 257.7625 455910.4292 0.7053 -0.5197 SMD 522900 -12.2183 -12.6381 4.43985 0 0 -298.124 PRESSURE: 522900 -11268.2 88.0221 -316.843 88.0221 -11339.1 0.546839 -310.039 28.9086 -12865.4 GPRESSURE: 522900 1237.97 98.8924 -116.522 189.731 946.952 -78.5067 -16.4035 79.1306 -816.216 PRESSAVG: 522900 685.958 -55.4897 61.4859 -55.4897 568.668 69.3941 63.549 91.6551 -1256.07 GPRESSAVG: 522900 679.977 -59.2304 57.9314 -46.7813 563.853 75.0735 67.6071 86.8382 -1255.54 ENERGY: 522900 6283.8536 12356.3657 5137.3104 241.6715 -113407.1550 1323.4356 2.4074 0.0000 35506.6702 -52555.4405 311.0874 -88062.1107 -52364.1435 311.6776 -11824.2350 456.2358 455500.9204 -0.4825 -3.9022 SMD 523000 -11.8452 -12.9068 4.65968 0 0 -313.467 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 523000 -11356.3 -1.67082 66.3182 -1.67082 -11600.9 -356.061 78.2628 -331.756 -13425.7 GPRESSURE: 523000 873.987 -35.421 0.964961 -16.0319 478.26 -170.642 154.781 -215.586 -1347.77 PRESSAVG: 523000 547.191 -126.869 81.1373 -126.869 546.638 53.824 94.6708 81.5401 -1209.15 GPRESSAVG: 523000 548.413 -124.756 85.6148 -125.144 549.664 55.8027 96.2075 82.519 -1209.66 TIMING: 523000 CPU: 12149.2, 0.0234244/step Wall: 12149.2, 0.0234244/step, 35.6376 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 523000 6368.6226 12411.2633 5051.6000 249.5135 -113382.4126 1329.7058 2.4842 0.0000 35460.2034 -52509.0198 310.6802 -87969.2232 -52323.5701 310.8604 -12127.6384 1.4919 455428.8703 -38.4415 -37.1937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 523000 WRITING COORDINATES TO DCD FILE AT STEP 523000 WRITING COORDINATES TO RESTART FILE AT STEP 523000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 523000 FINISHED WRITING RESTART VELOCITIES SMD 523100 -12.1258 -13.0998 4.5046 0 0 -302.762 PRESSURE: 523100 -11283.3 53.417 -113.217 53.417 -11739.3 453.336 -101.862 465.62 -13151.7 GPRESSURE: 523100 1021.98 -143.194 -232.837 125.619 936.016 257.147 -137.343 244.008 -1023.85 PRESSAVG: 523100 640.203 -209.903 79.3181 -209.903 743.788 17.4119 91.4716 36.8003 -1261.23 GPRESSAVG: 523100 645.956 -221.423 75.3201 -210.286 737.313 8.89687 93.0644 32.5121 -1258.13 ENERGY: 523100 6385.2138 12274.4857 5109.8002 246.3895 -113313.9342 1316.3489 0.7268 0.0000 35554.1666 -52426.8028 311.5035 -87980.9694 -52237.7572 311.5177 -12058.1147 311.3828 454799.4222 40.9220 41.7117 SMD 523200 -11.4233 -13.3346 4.18757 0 0 -280.804 PRESSURE: 523200 -11704.1 76.8018 -178.038 76.8018 -11863 109.824 -159.767 97.3053 -13658 GPRESSURE: 523200 473.003 61.1894 -223.142 71.0005 575.165 156.624 -169.553 147.068 -1495.8 PRESSAVG: 523200 539.611 -225.936 27.4742 -225.936 632.234 8.88618 41.9823 4.90768 -1143.14 GPRESSAVG: 523200 537.639 -224.539 26.9116 -222.853 634.868 9.7133 31.2349 11.0622 -1144.7 ENERGY: 523200 6399.0884 12362.6615 5087.9385 269.3210 -113176.8447 1152.8193 1.3366 0.0000 35444.9439 -52458.7355 310.5466 -87903.6794 -52270.5348 311.4854 -12408.3715 -149.2094 455725.3649 9.5680 9.2697 SMD 523300 -11.2697 -12.7671 4.27789 0 0 -287.149 PRESSURE: 523300 -11675.3 -54.7999 120.31 -54.7999 -11608.9 -218.197 138.453 -222.066 -13174.9 GPRESSURE: 523300 549.172 -227.233 156.728 -107.484 622.366 -200.456 219.862 28.4153 -1225.81 PRESSAVG: 523300 574.256 -118.766 76.9857 -118.766 623.279 -80.1864 95.2727 -87.9222 -1237 GPRESSAVG: 523300 571.611 -102.753 84.4855 -117.157 626.185 -81.746 95.7987 -81.6283 -1242.71 ENERGY: 523300 6435.7256 12254.2621 5091.2116 253.6796 -113309.8053 1209.7702 1.3187 0.0000 35524.7851 -52539.0523 311.2461 -88063.8374 -52344.1919 311.0696 -12153.0435 -18.0899 455890.9484 -13.1553 -14.9720 SMD 523400 -11.4651 -12.7807 4.15103 0 0 -278.404 PRESSURE: 523400 -12091.6 -126.843 211.97 -126.843 -11880.3 -105.311 221.245 -93.8005 -13141.8 GPRESSURE: 523400 212.167 -50.9275 304.264 -63.4225 307.096 53.6917 63.2097 27.9544 -1203.15 PRESSAVG: 523400 527.053 -25.2964 38.4677 -25.2964 658.109 26.7045 50.1095 31.1512 -1091.28 GPRESSAVG: 523400 533.089 -33.0595 33.6063 -40.2354 644.674 35.6789 46.5807 29.8362 -1084.99 ENERGY: 523400 6337.2705 12313.4420 5196.0398 230.1937 -113193.2350 1132.9494 1.3345 0.0000 35388.3661 -52593.6391 310.0509 -87982.0052 -52406.3357 310.8082 -12371.2370 -227.9610 455559.5162 31.2926 30.9228 SMD 523500 -11.6015 -13.0983 4.35931 0 0 -292.945 PRESSURE: 523500 -12122.7 -111.449 135.543 -111.449 -11925.1 -24.6259 146.74 -14.2462 -13502.2 GPRESSURE: 523500 214.624 -87.444 154.058 68.2308 298.14 -138.323 171.269 83.0533 -1587.62 PRESSAVG: 523500 503.716 -258.005 105.326 -258.005 507.222 92.7235 114.648 103.746 -1075.1 GPRESSAVG: 523500 501.53 -262.623 102.587 -238.342 514.144 87.7687 116.34 88.873 -1071 ENERGY: 523500 6415.0864 12135.6585 5083.5972 247.0743 -113225.2047 1093.6243 1.6645 0.0000 35539.8719 -52708.6276 311.3783 -88248.4994 -52519.8763 310.1689 -12516.6515 -358.2855 455454.5228 -21.3883 -18.4431 SMD 523600 -12.28 -13.6674 4.31901 0 0 -290.214 PRESSURE: 523600 -12101.9 -595.079 121.108 -595.079 -11744.8 -34.9378 127.819 -28.2167 -13339.2 GPRESSURE: 523600 384.463 -512.112 85.9556 -477.308 481.438 -67.7804 161.919 118.442 -1286.66 PRESSAVG: 523600 587.368 -288.864 -43.7724 -288.864 676.902 84.8667 -32.3912 93.1379 -1185.06 GPRESSAVG: 523600 590.568 -279.941 -40.5564 -304.39 673.665 81.3262 -27.3572 102.012 -1185.61 ENERGY: 523600 6485.1638 12260.8456 5111.7766 257.4449 -113279.2732 1050.4056 1.7637 0.0000 35301.9667 -52809.9064 309.2939 -88111.8731 -52626.6054 310.4856 -12395.2909 -140.2536 455207.8792 26.4037 26.2077 SMD 523700 -12.2308 -13.6432 3.89972 0 0 -261.152 PRESSURE: 523700 -11941.6 -486.562 -85.6074 -486.562 -11874.8 192.016 -77.0188 190.414 -14069.5 GPRESSURE: 523700 611.229 -392.858 -43.9914 -404.521 328.816 109.736 -8.19087 159.095 -1455.01 PRESSAVG: 523700 569.794 -163.385 40.508 -163.385 537.461 43.3743 45.0159 45.9517 -1086.14 GPRESSAVG: 523700 570.105 -163.93 39.8116 -157.626 543.833 49.2778 40.7061 43.2646 -1088.61 ENERGY: 523700 6488.5416 12380.5173 5079.9543 241.1002 -113492.9987 1139.4991 1.1801 0.0000 35348.3231 -52813.8829 309.7000 -88162.2061 -52626.1891 310.2512 -12628.6619 -171.6566 455771.3813 7.0379 8.4434 SMD 523800 -12.7063 -14.0145 4.23257 0 0 -284.347 PRESSURE: 523800 -11539 -19.4981 299.427 -19.4981 -11258.4 427.353 309.322 426.056 -13825 GPRESSURE: 523800 904.741 -124.716 279.684 18.3897 636.497 282.289 377.534 148.154 -1343.99 PRESSAVG: 523800 627.252 -98.2377 126.724 -98.2377 533.073 123.875 132.046 122.296 -1223.79 GPRESSAVG: 523800 625.819 -98.2338 111.183 -90.0057 528.703 116.729 131.963 139.088 -1225.37 ENERGY: 523800 6402.3207 12278.3710 5102.9189 218.0313 -113516.2294 1260.6100 1.2304 0.0000 35425.9644 -52826.7828 310.3803 -88252.7471 -52644.7340 309.9584 -12207.4664 65.7505 455561.4741 -21.1540 -23.6165 SMD 523900 -12.2515 -13.6868 3.68801 0 0 -246.581 PRESSURE: 523900 -12188.4 -251.422 137.64 -251.422 -11535.2 -74.0482 154.028 -80.4978 -13422.3 GPRESSURE: 523900 422.326 -208.254 198.773 -145.547 557.88 -229.743 94.368 -237.363 -1274.87 PRESSAVG: 523900 597.47 -81.0271 63.2625 -81.0271 587.555 86.6538 74.9793 79.7898 -1091.91 GPRESSAVG: 523900 597.303 -77.4143 76.001 -87.613 588.956 89.234 72.7528 67.9868 -1093.49 ENERGY: 523900 6477.7874 12250.2994 5104.4437 249.7314 -113338.3235 1249.9117 1.2987 0.0000 35109.0966 -52895.7546 307.6041 -88004.8512 -52710.4645 309.7196 -12381.9824 -98.2200 456167.7093 31.0386 30.9240 SMD 524000 -12.1716 -13.797 4.14684 0 0 -278.53 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 524000 -11667.3 -86.9299 146.06 -86.9299 -11403.1 -89.2332 167.911 -91.5136 -13229.7 GPRESSURE: 524000 725.559 -129.273 26.576 -6.64823 572.424 -82.9468 43.9249 86.9465 -991.832 PRESSAVG: 524000 646.629 -81.3961 71.8514 -81.3961 573.323 50.0894 89.3945 45.5612 -1233.89 GPRESSAVG: 524000 639.2 -92.4668 66.2959 -82.6379 574.625 53.9422 94.6738 57.9709 -1225.6 TIMING: 524000 CPU: 12172.6, 0.0233541/step Wall: 12172.6, 0.0233541/step, 35.5242 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 524000 6377.9114 12242.4111 5035.6461 270.1196 -113445.8232 1301.1651 2.2713 0.0000 35230.4491 -52985.8495 308.6673 -88216.2986 -52801.1204 309.0233 -12100.0212 102.0506 455277.1624 -4.6453 -3.9236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 524000 WRITING COORDINATES TO DCD FILE AT STEP 524000 WRITING COORDINATES TO RESTART FILE AT STEP 524000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 524000 FINISHED WRITING RESTART VELOCITIES SMD 524100 -12.1674 -13.6633 4.19517 0 0 -281.958 PRESSURE: 524100 -11871.3 -87.0332 114.959 -87.0332 -11518.4 -178.717 132.257 -176.757 -12783.3 GPRESSURE: 524100 460.356 -228.613 35.1492 -183.8 813.017 -114.748 44.1836 -297.407 -732.041 PRESSAVG: 524100 496.659 -128.544 78.4136 -128.544 658.634 25.2661 98.7051 27.6683 -1128.14 GPRESSAVG: 524100 506.151 -126.181 88.8929 -124.752 661.751 18.1429 85.1832 23.1494 -1141.95 ENERGY: 524100 6351.2437 12325.4902 5072.4145 247.2160 -113643.0074 1283.9202 1.9664 0.0000 35397.4647 -52963.2918 310.1306 -88360.7565 -52773.8647 309.0445 -12057.6923 180.4438 455553.0118 9.0501 8.6507 SMD 524200 -12.3521 -13.242 4.09779 0 0 -275.261 PRESSURE: 524200 -12030.1 -307.533 226.64 -307.533 -11722.7 -309.887 243.262 -306.719 -13303.3 GPRESSURE: 524200 398.977 -233.743 129.705 -377.913 469.374 -121.776 352.825 -264.903 -1156.9 PRESSAVG: 524200 585.098 -192.623 80.1747 -192.623 608.612 31.4486 96.6738 33.8766 -1167.72 GPRESSAVG: 524200 580.871 -190.838 83.4154 -200.648 598.33 32.8341 107.826 31.8449 -1163.67 ENERGY: 524200 6435.3474 12176.5683 5081.1187 259.2799 -113294.0858 1163.0087 1.3415 0.0000 35148.8831 -53028.5380 307.9527 -88177.4211 -52842.1784 309.5556 -12352.0662 -96.1842 455934.5376 8.6637 5.1757 LDB: ============= START OF LOAD BALANCING ============== 12221.6 LDB: ============== END OF LOAD BALANCING =============== 12221.6 SMD 524300 -12.0995 -13.4462 3.94114 0 0 -264.446 PRESSURE: 524300 -11717.6 -570.477 222.928 -570.477 -11428.3 -109.657 239.511 -111.022 -13516.1 GPRESSURE: 524300 712.017 -312.462 327.305 -252.289 659.162 52.6711 157.906 -121.95 -1369.57 PRESSAVG: 524300 474.82 -123.99 141.307 -123.99 688.854 14.8209 158.306 16.4134 -1277.31 GPRESSAVG: 524300 472.858 -117.232 139.05 -111.393 694.964 17.2548 160.45 10.6833 -1275.06 ENERGY: 524300 6357.7079 12352.4552 5064.2478 255.0727 -113491.4849 1271.0306 2.1998 0.0000 35188.4121 -53000.3589 308.2990 -88188.7710 -52817.6394 309.5602 -12220.6965 0.5348 456038.0039 -37.8792 -35.7452 LDB: ============= START OF LOAD BALANCING ============== 12223.9 LDB: TIME 12223.9 LOAD: AVG 1.53777 MAX 1.59562 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25635 LDB: TIME 12223.9 LOAD: AVG 1.53777 MAX 1.59562 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25635 LDB: ============== END OF LOAD BALANCING =============== 12224 SMD 524400 -12.1697 -13.3944 3.80836 0 0 -255.291 PRESSURE: 524400 -12111.5 -353.583 275.93 -353.583 -11529.9 -75.2572 287.381 -71.3025 -13932.5 GPRESSURE: 524400 336.088 -241.582 440.807 -162.516 163.627 14.4606 271.854 -136.651 -1940.15 PRESSAVG: 524400 663.107 -126.857 54.1502 -126.857 770.363 -48.3034 70.5301 -45.2393 -1361.8 GPRESSAVG: 524400 664.985 -135.847 48.1165 -131.767 760.675 -49.8623 67.7781 -47.5857 -1361.26 ENERGY: 524400 6528.6009 12180.9753 5095.0244 241.2976 -113561.8522 1234.8595 1.9711 0.0000 35221.0181 -53058.1053 308.5847 -88279.1233 -52875.7588 309.5311 -12524.6357 -480.1441 455733.0122 23.8888 21.4672 SMD 524500 -11.8682 -13.2385 4.13237 0 0 -277.872 PRESSURE: 524500 -11460.3 -197.322 158.243 -197.322 -11208.6 135.751 160.609 138.23 -12947.2 GPRESSURE: 524500 629.617 -166.28 179.893 -143.751 828.66 47.364 178.799 145.17 -863.068 PRESSAVG: 524500 540.387 -145.592 55.1641 -145.592 756.026 -54.1701 63.7318 -52.8265 -1211.44 GPRESSAVG: 524500 546.719 -147.775 63.7274 -139.071 759.974 -54.2596 57.5702 -48.8952 -1211.72 ENERGY: 524500 6420.2455 12300.9027 5102.2752 235.5245 -113444.1419 1248.6871 1.8147 0.0000 35135.0402 -52999.6520 307.8314 -88134.6922 -52818.0363 308.7343 -11872.0296 198.4030 455278.4073 28.3231 31.6579 SMD 524600 -12.0557 -13.4885 4.0242 0 0 -270.426 PRESSURE: 524600 -12082 58.1792 469.5 58.1792 -10912.8 -40.9087 484.398 -27.0968 -13366.2 GPRESSURE: 524600 608.76 210.769 376.238 76.521 1039.81 -21.2563 556.278 18.5579 -1294.32 PRESSAVG: 524600 476.333 -153.746 85.4573 -153.746 768.828 -22.1884 93.0855 -15.6078 -1295.6 GPRESSAVG: 524600 482.609 -154.124 79.7552 -155.641 775.711 -12.5838 100.653 -19.7578 -1291.79 ENERGY: 524600 6487.1423 12221.7948 5087.0459 236.5181 -113428.9475 1261.6377 2.3643 0.0000 35143.7240 -52988.7205 307.9075 -88132.4444 -52803.4311 309.2588 -12120.3339 118.0862 454482.2364 -16.8143 -11.1580 SMD 524700 -11.9564 -13.5226 4.29057 0 0 -289.003 PRESSURE: 524700 -12108.8 -207.122 29.1907 -207.122 -11031.6 -45.2028 53.8113 -36.6473 -13350.7 GPRESSURE: 524700 799.323 -78.7299 63.8668 -147.819 903.361 -44.9117 43.886 91.9059 -1074.95 PRESSAVG: 524700 508.22 -123.817 101.084 -123.817 679.432 -17.3636 124.701 -3.21237 -1273.2 GPRESSAVG: 524700 506.373 -107.644 97.1316 -132.042 678.566 -32.7246 129.28 6.02544 -1274.45 ENERGY: 524700 6376.1284 12303.3521 5044.0835 239.0075 -113391.3371 1246.2697 3.0337 0.0000 35198.7654 -52980.6969 308.3897 -88179.4623 -52797.4382 308.8390 -12163.6866 209.2429 454506.1855 -28.5161 -29.8373 SMD 524800 -12.1427 -13.3192 4.06586 0 0 -273.46 PRESSURE: 524800 -12133.2 -414.648 434.581 -414.648 -11680.4 -132.959 461.93 -130.246 -13694.9 GPRESSURE: 524800 541.714 44.4722 161.762 -26.5719 429.729 -55.675 252.641 33.9772 -1299.17 PRESSAVG: 524800 527.935 -119.77 43.7616 -119.77 696.563 -74.08 66.9803 -66.2637 -1202.8 GPRESSAVG: 524800 523.987 -131.042 43.1267 -120.993 691.862 -66.5522 63.204 -68.0397 -1202.86 ENERGY: 524800 6476.2775 12308.1451 5077.3362 263.9695 -113558.7229 1223.0062 3.1418 0.0000 35245.1957 -52961.6509 308.7965 -88206.8466 -52783.9479 309.0684 -12502.8176 -109.2413 454995.0400 7.2312 4.3299 SMD 524900 -11.9958 -13.656 4.14507 0 0 -279.033 PRESSURE: 524900 -12291.1 -556.904 61.2846 -556.904 -11543.3 62.574 85.8935 67.3968 -13843.8 GPRESSURE: 524900 223.631 -12.9554 56.595 13.5935 423.934 -19.3001 200.199 -65.079 -1618.36 PRESSAVG: 524900 620.157 -80.9822 44.7482 -80.9822 695.861 -165.31 71.9351 -162.836 -1168.56 GPRESSAVG: 524900 611.143 -81.4782 50.2644 -70.4834 692.046 -157.997 78.6052 -174.721 -1169.42 ENERGY: 524900 6397.2039 12117.6175 5048.6016 254.6476 -113483.2098 1285.0498 2.6209 0.0000 35359.3658 -53018.1026 309.7968 -88377.4684 -52828.5165 309.1712 -12559.3766 -323.5973 455853.9416 49.1530 44.5901 SMD 525000 -11.9766 -13.0056 4.47436 0 0 -301.981 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 525000 -11011.2 -358.777 -52.601 -358.777 -10951.1 183.887 -30.5816 184.799 -13391.5 GPRESSURE: 525000 1086.35 -231.373 -75.6453 -282.037 1162.18 162.494 -6.88747 -11.8053 -1170.39 PRESSAVG: 525000 743.124 -84.3437 -40.249 -84.3437 573.369 26.9583 -18.6632 30.4323 -1241.79 GPRESSAVG: 525000 741.965 -88.8177 -34.6509 -91.5334 573.758 19.716 -15.5235 39.4167 -1238.35 TIMING: 525000 CPU: 12195.8, 0.0231768/step Wall: 12195.8, 0.0231768/step, 35.2481 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 525000 6318.4470 12195.0722 5153.3425 273.2394 -113529.0327 1254.5739 2.8435 0.0000 35299.1345 -53032.3797 309.2691 -88331.5142 -52846.5596 309.9098 -11784.5953 359.3767 454203.0348 24.8995 25.7912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 525000 WRITING COORDINATES TO DCD FILE AT STEP 525000 WRITING COORDINATES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART VELOCITIES SMD 525100 -12.2676 -13.3997 4.41263 0 0 -297.761 PRESSURE: 525100 -11286.7 -335.302 471.667 -335.302 -11862.9 -5.9068 497.861 1.31472 -13790.9 GPRESSURE: 525100 887.109 -237.534 398.853 -252.281 467.838 76.9651 65.3862 104.48 -1843.35 PRESSAVG: 525100 787.119 -80.0393 41.2976 -80.0393 527.819 27.0977 65.7194 29.8331 -1342.87 GPRESSAVG: 525100 794.37 -67.3407 27.9636 -89.2447 540.551 26.3729 54.8792 27.9584 -1348.4 ENERGY: 525100 6397.8084 12202.8434 5061.3551 250.7364 -113425.7624 1169.2998 3.2566 0.0000 35306.3846 -53034.0782 309.3326 -88340.4628 -52849.8422 309.2172 -12313.5280 -162.8015 455153.0086 -9.3104 -4.4931 SMD 525200 -12.2473 -13.645 4.4655 0 0 -301.504 PRESSURE: 525200 -11235.4 80.6497 148.622 80.6497 -11675.2 24.0062 171.062 31.0871 -13835.4 GPRESSURE: 525200 995.248 21.5472 150.268 -58.9887 682.966 69.1602 63.0962 99.2741 -1651.31 PRESSAVG: 525200 777.901 -112.203 70.9443 -112.203 664.374 34.2136 94.0992 40.5798 -1411.96 GPRESSAVG: 525200 777.183 -128.242 72.4223 -100.097 659.844 42.1983 94.4498 36.0609 -1406.92 ENERGY: 525200 6409.2375 12246.2488 5091.2198 263.8740 -113615.2745 1362.0059 1.8119 0.0000 35295.4027 -52945.4737 309.2364 -88240.8764 -52763.2428 309.2068 -12248.6614 8.9690 455483.0460 10.1067 10.0353 SMD 525300 -12.1382 -13.3469 4.19157 0 0 -282.541 PRESSURE: 525300 -11638.3 -67.2339 79.7398 -67.2339 -11845 330.337 100.852 338.771 -13289.7 GPRESSURE: 525300 685.441 -192.075 78.8243 -129.791 551.057 194.297 142.52 306.288 -1107.85 PRESSAVG: 525300 780.244 -4.84425 151.301 -4.84425 605.234 114.977 173.039 124.006 -1311.99 GPRESSAVG: 525300 775.681 -8.29263 158.834 -11.306 608.883 112.26 175.258 126.801 -1314.73 ENERGY: 525300 6341.3893 12139.3472 5076.2044 234.6133 -113255.7779 1210.1628 2.4800 0.0000 35375.0638 -52876.5170 309.9343 -88251.5808 -52688.1924 310.0007 -12257.6575 42.8816 454876.5909 24.4958 23.2782 SMD 525400 -12.2562 -13.0453 4.44316 0 0 -300.091 PRESSURE: 525400 -11585.8 -180.74 84.891 -180.74 -11616.8 -191.079 99.7484 -180.683 -13217.1 GPRESSURE: 525400 718.124 -142.066 104.617 -217.496 525.663 -135.246 231.154 -27.2958 -987.792 PRESSAVG: 525400 716.605 -130.729 152.663 -130.729 561.976 53.3874 170.176 62.1171 -1362.76 GPRESSAVG: 525400 726.525 -112.997 145.818 -132.989 555.712 54.5537 171.361 72.6325 -1360.93 ENERGY: 525400 6345.1859 12396.7393 5076.9113 234.5021 -113329.8299 1102.1178 1.6001 0.0000 35306.3205 -52866.4529 309.3320 -88172.7735 -52682.1929 311.1469 -12139.9332 85.3319 454694.7824 -28.0598 -26.2313 SMD 525500 -12.2138 -12.9298 4.42264 0 0 -298.735 PRESSURE: 525500 -11893.2 -176.02 48.1843 -176.02 -11754.9 -244.211 64.5246 -229.458 -13216.1 GPRESSURE: 525500 583.107 -162.797 131.388 -209.802 510.925 -306.523 95.4592 -178.945 -1087.89 PRESSAVG: 525500 644.604 -130.82 125.116 -130.82 709.309 55.6287 140.435 67.4962 -1357.41 GPRESSAVG: 525500 637.578 -134.872 127.811 -117.332 716.693 54.7316 136.725 55.2219 -1364.86 ENERGY: 525500 6394.4256 12291.2641 5041.1284 241.9140 -113409.3255 1355.9624 2.1088 0.0000 35247.9419 -52834.5802 308.8205 -88082.5221 -52650.8208 310.1835 -12288.0298 2.0481 455732.0605 -1.1665 -3.5307 SMD 525600 -11.7757 -13.1016 4.58219 0 0 -309.889 PRESSURE: 525600 -11701.5 123.904 348.404 123.904 -11945.1 102.733 367.888 109.435 -13379.6 GPRESSURE: 525600 512.097 -80.845 161.948 69.5349 257.594 185.447 306.431 46.591 -1135.75 PRESSAVG: 525600 642.197 -139.971 111.445 -139.971 634.296 37.7192 129.248 47.366 -1220.29 GPRESSAVG: 525600 641.408 -152.345 107.957 -148.8 634.498 32.4549 126.28 53.0069 -1211.83 ENERGY: 525600 6439.4306 12379.0925 5064.7831 246.1398 -113540.7363 1311.3815 1.7706 0.0000 35243.5317 -52854.6066 308.7819 -88098.1382 -52673.0316 309.8151 -12342.0639 -122.0195 455891.0077 18.7332 21.3571 SMD 525700 -11.5425 -12.6977 4.45302 0 0 -300.985 PRESSURE: 525700 -11283.3 -211.523 12.4956 -211.523 -11128.7 -104.707 39.4237 -102.145 -12939.8 GPRESSURE: 525700 970.354 -262.321 -196.887 -67.2168 1137.65 11.2223 -148.336 46.7998 -732.811 PRESSAVG: 525700 669.783 -101.81 17.6752 -101.81 488.821 -63.6319 44.8278 -59.4825 -1159.04 GPRESSAVG: 525700 669.525 -95.592 23.2094 -111.604 484.56 -63.8891 47.2344 -54.8588 -1163.07 ENERGY: 525700 6308.2330 12195.9049 5122.9960 245.1488 -113894.0571 1534.3033 4.1639 0.0000 35622.1139 -52861.1932 312.0988 -88483.3071 -52669.9853 310.4574 -11783.9825 458.3977 454266.8377 -0.1443 -2.9961 SMD 525800 -11.2504 -12.5461 4.43619 0 0 -299.884 PRESSURE: 525800 -11606.2 -331.49 242.646 -331.49 -11221.3 -278.485 254.214 -279.745 -13212.4 GPRESSURE: 525800 715.632 -255.818 77.2032 -99.8664 1059.08 -191.167 110.144 -200.474 -1027.5 PRESSAVG: 525800 726.889 -90.7467 30.0267 -90.7467 542.561 -14.6386 49.1163 -12.7865 -1168.26 GPRESSAVG: 525800 729.322 -86.1219 34.083 -77.6301 538.218 -17.4982 51.6696 -17.0644 -1173.22 ENERGY: 525800 6385.7831 12288.9170 5074.8404 241.6226 -113708.3579 1364.3932 2.7895 0.0000 35531.9419 -52818.0701 311.3088 -88350.0120 -52628.2120 310.2973 -12013.2830 249.0712 454596.7378 33.7295 31.4406 SMD 525900 -11.5961 -12.635 4.42904 0 0 -299.457 PRESSURE: 525900 -11042.9 194.128 170.582 194.128 -11878.3 -408.856 190.649 -396.051 -13305.4 GPRESSURE: 525900 1099.86 17.5907 228.601 -72.9011 505.116 -177.115 110.064 -229.148 -1221.29 PRESSAVG: 525900 752.848 -73.8529 45.8659 -73.8529 396.254 -21.0533 64.8208 -12.125 -1317.45 GPRESSAVG: 525900 751.963 -80.7373 41.5113 -84.0333 403.416 -3.77691 62.3274 -21.6876 -1310.46 ENERGY: 525900 6410.4093 12235.6490 5057.9702 261.9322 -113738.8718 1310.9015 3.6273 0.0000 35503.4701 -52954.9120 311.0593 -88458.3822 -52769.8883 310.3940 -12075.5622 127.8953 454550.0115 -56.1154 -51.6926 SMD 526000 -11.8458 -13.3606 4.39145 0 0 -296.915 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 526000 -11617.8 145.679 96.5321 145.679 -11685.9 270.763 113.082 274.266 -13031.2 GPRESSURE: 526000 519.176 -9.87757 203.838 -50.7626 602.112 358.544 92.7208 309.869 -836.81 PRESSAVG: 526000 791.26 -112.477 7.31062 -112.477 532.889 -71.0644 26.0904 -62.816 -1259.16 GPRESSAVG: 526000 794.742 -106.63 13.0021 -111.881 535.117 -87.7598 29.7408 -62.3801 -1255.82 TIMING: 526000 CPU: 12219, 0.0231863/step Wall: 12219, 0.0231863/step, 35.2561 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 526000 6498.2272 12295.6093 5083.4954 251.7158 -113150.1248 1035.1341 2.6618 0.0000 34997.0583 -52986.2228 306.6225 -87983.2811 -52805.9482 309.7199 -12111.5983 94.8262 455190.6209 21.6626 24.6805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 526000 WRITING COORDINATES TO DCD FILE AT STEP 526000 WRITING COORDINATES TO RESTART FILE AT STEP 526000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 526000 FINISHED WRITING RESTART VELOCITIES SMD 526100 -11.9181 -13.1066 4.24556 0 0 -286.848 PRESSURE: 526100 -12557.5 -66.1885 378.19 -66.1885 -12349.9 -76.3171 393.883 -63.7985 -14347.2 GPRESSURE: 526100 115.284 -361.887 219.239 -168.24 -104.76 18.8969 151.706 29.094 -1899.76 PRESSAVG: 526100 724.082 -61.1959 87.2199 -61.1959 574.27 -27.139 100.316 -18.6977 -1292.4 GPRESSAVG: 526100 733.984 -64.7979 83.9174 -58.5245 575.443 -22.212 86.4851 -16.1581 -1296.53 ENERGY: 526100 6472.4233 12319.2472 5089.7119 251.6996 -113416.4539 927.9054 2.0213 0.0000 35476.3478 -52877.0973 310.8217 -88353.4451 -52695.9826 308.9654 -13084.8390 -629.7456 456233.3259 1.9843 4.2989 SMD 526200 -11.8491 -12.783 4.12836 0 0 -278.774 PRESSURE: 526200 -11839 -123.19 245.486 -123.19 -11543 -423.92 252.806 -412.68 -13686.4 GPRESSURE: 526200 820.013 -20.2841 19.7034 -57.433 667.103 -143.703 -30.9062 -82.2576 -1140.98 PRESSAVG: 526200 798.915 -87.1537 18.4035 -87.1537 528.184 10.8229 32.1296 24.0898 -1414.99 GPRESSAVG: 526200 792.168 -80.7029 -0.531462 -86.6882 521.112 11.305 45.5058 28.6651 -1414.22 ENERGY: 526200 6368.3396 12432.9974 5054.7072 238.3372 -113795.1380 1315.5575 0.9407 0.0000 35451.5127 -52932.7457 310.6041 -88384.2585 -52748.8074 310.7310 -12356.1271 115.3790 454588.1289 -29.2971 -33.6471 SMD 526300 -11.8923 -12.3576 4.56895 0 0 -309.456 PRESSURE: 526300 -11721.4 -351.883 431.59 -351.883 -12020.8 -2.43328 447.448 7.74047 -13384.4 GPRESSURE: 526300 624.402 -151.696 135.696 -206.963 701.931 142.292 105.065 176.986 -1223.45 PRESSAVG: 526300 719.163 -8.28211 61.1752 -8.28211 654.095 -26.8369 74.2502 -17.5568 -1284.9 GPRESSAVG: 526300 717.742 -10.0228 75.1854 6.68614 658.611 -26.8697 80.8577 -20.9847 -1294.01 ENERGY: 526300 6351.0652 12440.7403 5092.4421 251.0170 -113908.2471 1443.6782 2.0915 0.0000 35464.2764 -52862.9365 310.7159 -88327.2129 -52676.3509 310.6078 -12375.5608 34.2956 455063.8432 29.4541 27.4487 SMD 526400 -11.7891 -12.3684 4.74909 0 0 -322.041 PRESSURE: 526400 -11652.5 -248.263 129.675 -248.263 -11907 -386.501 144.638 -379.891 -13250.7 GPRESSURE: 526400 502.425 -259.239 77.5775 -57.2166 315.834 -163.575 -85.2438 -280.144 -1045.69 PRESSAVG: 526400 704.638 -103.405 39.5153 -103.405 465.238 -59.0256 57.2232 -53.318 -1224.55 GPRESSAVG: 526400 696.739 -110.569 31.1569 -117.317 470.152 -59.9873 49.581 -56.1053 -1222.57 ENERGY: 526400 6328.7722 12368.0244 5098.9152 237.2361 -113567.6598 1309.6169 2.4045 0.0000 35291.6615 -52931.0290 309.2036 -88222.6905 -52739.7874 310.4498 -12270.0712 -75.8094 456021.8968 -18.2251 -18.5596 SMD 526500 -11.7203 -12.4499 4.77119 0 0 -323.646 PRESSURE: 526500 -11321.3 -411.956 305.775 -411.956 -11379.4 -346.504 316.662 -341.649 -13167.4 GPRESSURE: 526500 1049.91 -170.145 225.848 -267.227 831.769 -463.906 234.372 -191.346 -1073.78 PRESSAVG: 526500 825.629 -96.5609 50.2371 -96.5609 442.079 -121.998 62.045 -115.565 -1227.94 GPRESSAVG: 526500 824.598 -88.4097 56.4353 -94.171 440.381 -119.628 74.325 -110.893 -1220.1 ENERGY: 526500 6353.7860 12382.1399 5047.7751 270.4605 -113720.1004 1435.0507 2.6139 0.0000 35239.6820 -52988.5924 308.7482 -88228.2743 -52802.1137 309.7254 -11956.0148 269.2980 454794.3031 13.2560 14.9609 SMD 526600 -11.2207 -12.4984 4.84445 0 0 -328.806 PRESSURE: 526600 -12062.4 -354.52 390.993 -354.52 -11988.8 -45.5172 394.306 -44.4627 -13561.7 GPRESSURE: 526600 156.712 -86 154.695 -112.777 166.761 17.6776 221.912 -90.7161 -1621.79 PRESSAVG: 526600 719.266 -149.352 154.613 -149.352 540.856 -20.0236 164.63 -18.2858 -1249.13 GPRESSAVG: 526600 720.731 -151.14 159.917 -146.538 531.372 -27.1614 154.306 -20.8435 -1254.9 ENERGY: 526600 6372.6934 12437.8154 5078.0917 232.4066 -113438.5705 1063.6910 1.9016 0.0000 35260.5868 -52991.3840 308.9313 -88251.9708 -52802.7571 309.6770 -12537.6446 -432.7712 455344.8947 3.6647 -0.9331 SMD 526700 -11.2312 -12.7039 4.15128 0 0 -280.715 PRESSURE: 526700 -11409.7 -291.093 302.094 -291.093 -11871.1 2.16225 299.558 2.77703 -12895.3 GPRESSURE: 526700 786.54 -212.712 291.899 -174.981 372.735 117.84 262.212 98.8844 -979.176 PRESSAVG: 526700 649.685 -209.633 147.889 -209.633 470.988 -201.688 147.244 -201.374 -1114.6 GPRESSAVG: 526700 646.63 -208.917 147.128 -215.788 490.276 -194.32 139.327 -206.997 -1114.32 ENERGY: 526700 6381.1640 12407.2740 5067.4213 237.3596 -113493.0583 1167.1781 1.0912 0.0000 35186.8492 -53044.7210 308.2853 -88231.5701 -52863.7720 309.0676 -12058.7067 60.0328 455157.7266 2.0233 7.5275 SMD 526800 -11.9012 -13.0826 4.40534 0 0 -298.436 PRESSURE: 526800 -11477.4 -20.0244 -154.889 -20.0244 -11959.4 164.92 -159.9 163.426 -12749.7 GPRESSURE: 526800 677.341 -30.3845 -99.7571 14.9391 349.747 98.38 -255.98 111.618 -852.715 PRESSAVG: 526800 625.486 -189.54 75.8939 -189.54 514.696 -32.6872 71.7651 -31.4605 -1090.62 GPRESSAVG: 526800 626.563 -199.825 65.0986 -187.732 504.963 -29.48 75.7303 -25.2362 -1086.96 ENERGY: 526800 6258.8748 12345.6699 5106.0986 250.6449 -113283.9656 1062.7800 1.2458 0.0000 35318.1500 -52940.5018 309.4357 -88258.6517 -52748.7346 309.7000 -12062.1681 58.1242 455863.7140 16.5222 14.8550 SMD 526900 -11.7256 -12.7988 4.2795 0 0 -289.762 PRESSURE: 526900 -11922.2 -95.374 26.2883 -95.374 -12077.5 56.498 19.8372 65.2177 -13292.4 GPRESSURE: 526900 208.826 147.392 13.8571 -87.8155 188.821 20.6308 -103.723 -21.3434 -1275.32 PRESSAVG: 526900 603.651 -163.412 126.394 -163.412 411.852 -11.1709 121.726 -6.41925 -1093.2 GPRESSAVG: 526900 612.224 -155.064 139.266 -162.264 411.916 -18.641 115.05 -5.87332 -1100.07 ENERGY: 526900 6409.7975 12347.1950 5078.2763 238.6357 -113326.1130 1053.8371 1.4674 0.0000 35296.5473 -52900.3566 309.2464 -88196.9039 -52712.9034 309.6750 -12430.6823 -292.5578 455776.3435 -25.8998 -25.3094 SMD 527000 -11.3431 -11.8502 4.32716 0 0 -293.143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 527000 -11101.8 -187.409 -9.79252 -187.409 -10859.5 179.282 -16.3914 193.307 -12803.7 GPRESSURE: 527000 1333.33 -218.385 -21.1873 -288.299 1171.75 -27.1068 -137.82 238.875 -690.084 PRESSAVG: 527000 560.759 -58.9183 -57.5955 -58.9183 577.883 3.29454 -64.3834 11.9245 -1114.18 GPRESSAVG: 527000 557.005 -55.1897 -65.2904 -62.6008 576.707 5.09274 -50.8131 14.7196 -1112.79 TIMING: 527000 CPU: 12242.2, 0.0232003/step Wall: 12242.2, 0.0232003/step, 35.2708 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 527000 6380.2489 12352.3698 5081.1013 240.0224 -113393.7500 1199.9296 1.3168 0.0000 35324.3057 -52814.4555 309.4896 -88138.7612 -52632.5162 310.8115 -11588.3392 604.9968 455043.1928 8.1523 6.9748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 527000 WRITING COORDINATES TO DCD FILE AT STEP 527000 WRITING COORDINATES TO RESTART FILE AT STEP 527000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 527000 FINISHED WRITING RESTART VELOCITIES SMD 527100 -11.7802 -11.4481 4.6091 0 0 -312.801 PRESSURE: 527100 -12325 -288.362 133.723 -288.362 -12099.3 -200.937 128.83 -186.824 -13352.8 GPRESSURE: 527100 214.4 -71.9234 21.8623 -199.248 13.3438 -147.697 33.8859 -294.716 -1153.48 PRESSAVG: 527100 649.514 -61.1197 69.1317 -61.1197 461.072 -30.8429 62.3482 -18.6572 -1101.93 GPRESSAVG: 527100 654.99 -63.4681 73.3405 -56.4102 451.693 -27.2409 53.8553 -27.2679 -1099.23 ENERGY: 527100 6458.7528 12273.5576 5060.9955 256.5134 -113430.5061 1143.3821 1.3352 0.0000 35351.1019 -52884.8676 309.7244 -88235.9695 -52698.2789 310.2555 -12592.3581 -308.5776 454846.5674 2.8852 2.4829 SMD 527200 -12.3283 -11.9755 4.70444 0 0 -319.495 PRESSURE: 527200 -11625.3 -16.3481 -358.983 -16.3481 -11391.3 -373.16 -355.741 -361.594 -12594.3 GPRESSURE: 527200 776.653 -167.266 -300.778 12.6798 554.502 -209.745 -210.703 -187.371 -489.749 PRESSAVG: 527200 591.882 -126.64 8.71209 -126.64 432.174 -64.2039 7.40171 -51.1228 -1004.95 GPRESSAVG: 527200 579.627 -137.313 0.476583 -132.931 439.441 -60.3576 13.0105 -51.7776 -1007.24 ENERGY: 527200 6324.5432 12146.7539 5091.7804 250.4876 -113268.5843 1242.4998 0.9415 0.0000 35269.1369 -52942.4408 309.0062 -88211.5777 -52757.1215 309.3775 -11870.3208 280.4684 455219.3864 6.3695 3.9415 SMD 527300 -11.8582 -12.1914 4.86041 0 0 -330.401 PRESSURE: 527300 -11827.4 -301.588 -82.7767 -301.588 -11560 192.752 -78.6383 195.137 -12749.9 GPRESSURE: 527300 765.281 -213.739 -19.1957 -90.8892 481.068 5.44624 -85.2653 135.271 -822.818 PRESSAVG: 527300 699.589 -50.2927 -44.4088 -50.2927 440.383 -13.5424 -39.1839 -6.35305 -1084.77 GPRESSAVG: 527300 708.54 -50.7063 -27.8053 -38.5314 440.553 -16.6154 -38.4109 -5.09409 -1082.54 ENERGY: 527300 6437.8915 12214.6705 5067.9309 259.9099 -113381.7590 1292.7989 1.6456 0.0000 35052.4012 -53054.5104 307.1073 -88106.9116 -52873.7294 309.0816 -12045.7330 141.1770 455711.1881 18.4010 22.1857 SMD 527400 -11.9573 -12.5203 4.24185 0 0 -287.493 PRESSURE: 527400 -11895.6 -101.391 67.4956 -101.391 -11710.9 61.3321 67.8713 69.0212 -13264.2 GPRESSURE: 527400 432.958 -201.219 253.233 -166.817 258.61 82.6089 188.476 20.492 -1235.03 PRESSAVG: 527400 603.176 -84.1584 90.5332 -84.1584 479.236 -19.151 92.8396 -12.2557 -1156.91 GPRESSAVG: 527400 601.369 -75.3126 92.9 -93.879 472.761 -31.5677 94.8888 -3.233 -1163.29 ENERGY: 527400 6447.8529 12040.1181 5085.7453 254.8686 -113486.3383 1201.4137 2.2232 0.0000 35421.3557 -53032.7609 310.3399 -88454.1166 -52847.2885 309.0128 -12290.2286 -181.1553 455131.4781 -24.8335 -29.7195 SMD 527500 -11.8803 -13.0058 4.49805 0 0 -305.363 PRESSURE: 527500 -11649.7 21.6204 206.392 21.6204 -11997.7 -119.872 204.807 -110.175 -13517.5 GPRESSURE: 527500 533.937 -138.062 231.855 -330.014 114.965 39.9393 116.157 -76.999 -1476.6 PRESSAVG: 527500 613.744 -132.246 -5.71038 -132.246 558.399 -27.0361 -8.691 -21.0997 -1051.5 GPRESSAVG: 527500 616.048 -133.371 -19.4296 -128.038 558.499 -17.5078 -12.0482 -24.372 -1051.05 ENERGY: 527500 6449.1360 12097.8637 5079.6800 248.7936 -113426.7991 1157.1918 1.9194 0.0000 35244.4391 -53147.7755 308.7899 -88392.2146 -52958.3195 309.2615 -12388.3244 -275.9010 455709.4310 40.2133 41.1644 SMD 527600 -11.6928 -13.107 4.56366 0 0 -309.992 PRESSURE: 527600 -11367 105.809 577.695 105.809 -11497.7 -178.071 584.762 -173.515 -12860.6 GPRESSURE: 527600 867.581 1.19825 470.08 35.3546 758.878 -197.078 617.985 -17.0731 -1052.96 PRESSAVG: 527600 613.846 -77.6854 134.045 -77.6854 437.312 -18.3307 137.173 -13.534 -1151.85 GPRESSAVG: 527600 618.135 -85.7832 137.431 -79.1739 441.923 -24.5414 123.966 -20.7851 -1148.34 ENERGY: 527600 6339.1301 12256.1300 5083.5829 238.1225 -113307.5713 1225.5486 2.2477 0.0000 35037.5873 -53125.2223 306.9775 -88162.8096 -52944.2790 308.6182 -11908.3955 191.1671 454237.6446 -33.5639 -29.4269 SMD 527700 -11.1408 -12.7027 4.52367 0 0 -307.283 PRESSURE: 527700 -11273.8 39.7614 179.543 39.7614 -12302.5 -250.989 201.453 -256.229 -13234.5 GPRESSURE: 527700 988.626 -46.2156 133.734 -180.822 123.91 -218.01 63.1918 -116.878 -1121.82 PRESSAVG: 527700 716.611 -90.255 151.459 -90.255 386.104 -65.6207 165.46 -63.0672 -1124.22 GPRESSAVG: 527700 712.574 -82.3527 148.99 -81.5295 389.612 -61.1434 164.051 -52.1139 -1122.22 ENERGY: 527700 6355.8294 12328.8339 5085.0254 249.6480 -113392.7885 968.7267 3.4635 0.0000 35249.4892 -53151.7725 308.8341 -88401.2617 -52962.9531 309.1021 -12270.2630 -3.0960 454017.4672 -7.1697 -6.6792 SMD 527800 -10.9139 -12.2434 4.70745 0 0 -320.121 PRESSURE: 527800 -11826.9 406.394 139.544 406.394 -11583.4 -378.002 162.178 -381.339 -13304.2 GPRESSURE: 527800 603.611 164.862 54.0471 74.1987 506.03 -384.568 109.59 -230.196 -1316.77 PRESSAVG: 527800 739.703 -105.011 102.635 -105.011 425.588 -192.25 126.125 -200.721 -1112.58 GPRESSAVG: 527800 736.553 -97.0189 102.198 -103.641 419.879 -191.041 133.973 -197.954 -1114.71 ENERGY: 527800 6336.8593 12311.4197 5024.5710 255.4723 -113209.0017 1018.7957 2.9672 0.0000 35107.2048 -53151.7116 307.5875 -88258.9164 -52959.6447 308.9194 -12238.1891 -69.0436 453827.5959 17.5705 13.9081 SMD 527900 -11.0553 -12.0977 4.65377 0 0 -316.461 PRESSURE: 527900 -11643.6 149.093 587.328 149.093 -11910.9 -242.983 604.737 -239.994 -13030.5 GPRESSURE: 527900 403.769 -24.9807 511.814 137.942 197.732 -160.596 479.749 -84.875 -1297.24 PRESSAVG: 527900 709.276 13.7535 139.888 13.7535 517.864 -112.328 157.423 -111.044 -1139.87 GPRESSAVG: 527900 719.512 10.3172 144.973 7.73886 519.803 -106.175 161.556 -113.568 -1142.67 ENERGY: 527900 6294.8477 12218.9260 5081.8453 240.0640 -113251.0332 980.1350 2.1037 0.0000 35190.2658 -53242.8457 308.3152 -88433.1115 -53048.3509 308.2917 -12194.9798 -231.9111 454859.7333 29.0899 32.2145 SMD 528000 -11.6311 -12.2729 4.36991 0 0 -296.808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 528000 -11263.7 -15.1924 -258.286 -15.1924 -11272 -330.909 -245.33 -323.178 -13202.8 GPRESSURE: 528000 839.713 11.7209 -90.4291 -92.4916 613.809 -332.157 -136.187 -279.926 -962.81 PRESSAVG: 528000 622.35 -21.8755 63.3953 -21.8755 453.671 -99.1894 80.2473 -93.5668 -1068.37 GPRESSAVG: 528000 618.232 -27.999 54.5547 -26.5554 458.255 -102.55 89.1138 -86.361 -1071.18 TIMING: 528000 CPU: 12265.5, 0.0233063/step Wall: 12265.5, 0.0233063/step, 35.4256 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 528000 6392.0884 12198.1259 5084.2912 236.6520 -113661.0397 1351.2964 1.4469 0.0000 35165.3952 -53231.7438 308.0973 -88397.1390 -53047.7805 308.6724 -11912.8621 163.5705 454044.5928 2.5510 1.7674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 528000 WRITING COORDINATES TO DCD FILE AT STEP 528000 WRITING COORDINATES TO RESTART FILE AT STEP 528000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 528000 FINISHED WRITING RESTART VELOCITIES SMD 528100 -12.118 -12.1734 4.56043 0 0 -310.114 PRESSURE: 528100 -11925.4 -124.67 -29.6838 -124.67 -12019.4 -180.587 -21.4406 -176.259 -14052.9 GPRESSURE: 528100 448.342 15.081 -25.7916 -108.073 145.995 -81.511 -22.4155 -74.1977 -1833.07 PRESSAVG: 528100 643.358 -124.81 72.8842 -124.81 564.841 -57.1029 81.6793 -48.9421 -1167.61 GPRESSAVG: 528100 644.358 -114.838 88.8462 -117.19 567.72 -58.1819 70.3549 -57.0703 -1158.6 ENERGY: 528100 6501.8436 12233.6291 5096.2898 245.1874 -113635.4556 1252.2108 1.3280 0.0000 35189.0590 -53115.9077 308.3046 -88304.9667 -52928.2067 309.7722 -12665.8829 -412.9127 454959.1197 13.5296 17.8252 SMD 528200 -12.0521 -12.2716 4.61923 0 0 -314.27 PRESSURE: 528200 -11399 -599.713 14.3267 -599.713 -11763.9 -2.40829 19.9409 3.85112 -13036.3 GPRESSURE: 528200 940.296 -471.86 -105.38 -433.341 318.399 -56.3415 -16.3932 91.6331 -1084.3 PRESSAVG: 528200 587.758 -146.947 195.306 -146.947 582.923 11.3596 203.676 18.1524 -1153.41 GPRESSAVG: 528200 585.177 -138.593 173.007 -151.332 575.182 4.70866 216.052 8.07387 -1152.79 ENERGY: 528200 6341.8703 12236.7392 5094.4712 233.0740 -113314.2491 1152.7414 2.3261 0.0000 35037.6701 -53215.3568 306.9783 -88253.0269 -53029.0780 308.3617 -12066.4152 58.1316 455284.2682 5.7566 2.5220 LDB: ============= START OF LOAD BALANCING ============== 12314.5 LDB: ============== END OF LOAD BALANCING =============== 12314.5 SMD 528300 -12.1258 -12.6363 4.54234 0 0 -308.996 PRESSURE: 528300 -11922.1 -260.992 216.304 -260.992 -11995.1 -293.524 221.176 -296.202 -13832.6 GPRESSURE: 528300 355.79 -277.997 23.0745 -57.2585 354.381 -96.1475 313.11 -214.196 -1702.44 PRESSAVG: 528300 605.199 -110.429 54.0923 -110.429 543.31 -35.1628 59.7568 -35.8036 -1140.93 GPRESSAVG: 528300 598.983 -122.105 72.0296 -113.165 543.31 -36.4974 49.3433 -19.4088 -1142.88 ENERGY: 528300 6371.2141 12354.1460 4982.0279 242.9848 -113514.9695 1226.3088 3.1666 0.0000 35153.0344 -53182.0869 307.9890 -88335.1213 -52993.2802 309.3088 -12583.2651 -330.7550 456043.7198 2.5249 -0.1954 LDB: ============= START OF LOAD BALANCING ============== 12316.8 LDB: TIME 12316.8 LOAD: AVG 1.54255 MAX 1.59459 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25979 LDB: TIME 12316.8 LOAD: AVG 1.54255 MAX 1.59459 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25979 LDB: ============== END OF LOAD BALANCING =============== 12316.8 SMD 528400 -12.0653 -12.2621 4.71906 0 0 -321.344 PRESSURE: 528400 -11612.2 78.0376 263.864 78.0376 -11774.4 340.648 270.186 342.908 -13082.7 GPRESSURE: 528400 827.266 50.9129 158.983 99.7747 475.134 266.53 18.5509 321.55 -815.67 PRESSAVG: 528400 648.816 -61.4803 138.28 -61.4803 502.314 -165.282 143.813 -164.341 -1180.65 GPRESSAVG: 528400 646.757 -61.9024 130.28 -52.2694 502.952 -161.323 144.286 -173.531 -1173.55 ENERGY: 528400 6433.7596 12098.1502 5042.5242 267.2694 -113459.8696 1172.1748 2.6439 0.0000 35177.8194 -53265.5281 308.2062 -88443.3475 -53083.3915 308.2598 -12156.4037 162.2436 455628.9964 -9.8404 -7.9466 SMD 528500 -11.9496 -11.7809 4.44332 0 0 -302.256 PRESSURE: 528500 -11205.7 209.24 32.3326 209.24 -11248 -245.126 37.0373 -244.974 -12954.3 GPRESSURE: 528500 963.112 230.595 82.4588 168.845 1061.03 -37.7789 48.3577 -106.469 -830.159 PRESSAVG: 528500 619.945 -30.1967 112.115 -30.1967 518.32 76.2345 118.701 79.5208 -1139.15 GPRESSAVG: 528500 626.485 -25.2108 117.631 -42.3371 518.096 76.1162 120.298 77.9999 -1155.56 ENERGY: 528500 6442.8273 12189.7718 5096.9172 252.1346 -113910.1884 1551.1637 1.6976 0.0000 35079.9125 -53295.7638 307.3484 -88375.6762 -53112.1820 308.5817 -11802.6477 397.9930 453933.1755 -0.2960 -3.6595 SMD 528600 -11.7089 -12.1585 4.50212 0 0 -306.411 PRESSURE: 528600 -11592.7 54.4156 172.275 54.4156 -11568.4 -54.8272 176.382 -55.5985 -13495.5 GPRESSURE: 528600 671.78 -87.838 110.528 131.257 575.896 -87.9323 284.246 88.293 -1281.85 PRESSAVG: 528600 688.427 -58.1098 244.547 -58.1098 507.07 -129.604 246.634 -129.975 -1259.45 GPRESSAVG: 528600 686.265 -59.5014 242.69 -48.2475 516.722 -129.862 230.139 -119.326 -1249.79 ENERGY: 528600 6375.8699 12219.8122 5071.3183 239.1160 -113550.4443 1146.7262 1.3106 0.0000 35255.9631 -53240.3278 308.8908 -88496.2910 -53054.9182 308.6715 -12218.8712 -11.3902 454939.9180 -21.3179 -15.6007 SMD 528700 -12.0816 -12.5437 4.28856 0 0 -291.643 PRESSURE: 528700 -10876.6 27.87 73.1194 27.87 -11786.4 -221.653 71.2937 -215.112 -13024.1 GPRESSURE: 528700 1101.87 -94.8969 -33.3947 109.877 781.096 -206.039 -30.9881 -331.038 -647.223 PRESSAVG: 528700 736.274 -53.3301 40.5519 -53.3301 520.914 -152.187 41.6207 -148.59 -1247.61 GPRESSAVG: 528700 735.478 -53.8652 34.3579 -59.2922 514.267 -157.781 50.7885 -146.441 -1242.58 ENERGY: 528700 6421.3114 12204.2254 5129.4280 247.4978 -113842.9810 1365.0833 2.4220 0.0000 35273.5469 -53199.4663 309.0449 -88473.0132 -53015.3876 308.9373 -11895.7038 411.9143 454255.8872 3.1938 2.3875 SMD 528800 -12.3214 -12.7003 4.71547 0 0 -321.373 PRESSURE: 528800 -12473.6 -347.376 591.619 -347.376 -12399.5 63.6511 599.117 73.0794 -13867.8 GPRESSURE: 528800 -3.6085 -351.142 430.416 -268.258 148.648 61.5175 237.026 97.725 -1678.22 PRESSAVG: 528800 656.379 -94.5632 144.26 -94.5632 458.654 -108.338 147.071 -97.2804 -1121.18 GPRESSAVG: 528800 658.736 -90.7306 148.299 -85.9584 457.401 -104.904 145.841 -103.13 -1125.19 ENERGY: 528800 6405.5645 12255.5377 5121.1545 229.4930 -113566.4627 1294.1208 1.7540 0.0000 35151.3825 -53107.4557 307.9746 -88258.8382 -52918.7158 309.2465 -12913.6147 -511.0593 456511.9417 -2.0505 -3.0178 SMD 528900 -12.0646 -12.6222 4.54966 0 0 -309.922 PRESSURE: 528900 -11860.1 232.386 469.633 232.386 -11923.9 -317.408 474.584 -311.606 -13281.3 GPRESSURE: 528900 485.672 171.137 114.581 172.173 440.887 -229.967 239.872 -239.207 -1132.43 PRESSAVG: 528900 575.576 30.3309 134.721 30.3309 465.454 -39.0082 141.116 -32.3088 -1008.81 GPRESSAVG: 528900 579.141 24.0449 141.937 28.1782 463.444 -40.4978 146.172 -26.18 -1018.78 ENERGY: 528900 6342.0767 12277.0964 5101.3265 244.6397 -113557.3061 1276.9239 0.8568 0.0000 35144.7396 -53169.6465 307.9164 -88314.3861 -52980.1799 308.8775 -12355.1265 -68.6248 456752.7613 10.7386 7.9341 SMD 529000 -12.4984 -12.9041 4.6102 0 0 -314.198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 529000 -11022.4 120.84 167.565 120.84 -11732.9 -285.967 169.023 -271.593 -12541.3 GPRESSURE: 529000 1253.83 102.665 61.1279 -10.5371 538.562 3.93432 101.553 -312.216 -555.282 PRESSAVG: 529000 666.962 -28.8631 76.4885 -28.8631 477.869 -75.7412 77.8394 -62.9179 -1206.23 GPRESSAVG: 529000 660.669 -32.9108 76.5579 -28.9732 480.971 -74.9206 72.4575 -69.5825 -1203.74 TIMING: 529000 CPU: 12288.6, 0.0231792/step Wall: 12288.6, 0.0231792/step, 35.2259 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 529000 6305.9418 12201.3696 5088.6784 252.4669 -113713.4031 1487.6976 0.8275 0.0000 35150.5634 -53225.8579 307.9674 -88376.4213 -53040.0552 308.3528 -11765.5370 412.3694 455642.7368 -20.4658 -20.6999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 529000 WRITING COORDINATES TO DCD FILE AT STEP 529000 WRITING COORDINATES TO RESTART FILE AT STEP 529000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 529000 FINISHED WRITING RESTART VELOCITIES SMD 529100 -12.0448 -13.1223 4.39351 0 0 -299.212 PRESSURE: 529100 -11254.5 -62.7161 72.1767 -62.7161 -11788.7 -156.332 77.9531 -139.967 -12934.2 GPRESSURE: 529100 684.39 -6.97381 200.628 -127.88 558.901 -70.6206 128.364 92.7147 -1078.93 PRESSAVG: 529100 679.702 -71.7295 52.6601 -71.7295 352.678 -86.6167 55.6615 -72.7126 -1038.35 GPRESSAVG: 529100 678.824 -73.5418 44.0582 -71.0615 356.746 -81.1933 69.1938 -72.8924 -1041.31 ENERGY: 529100 6358.8830 12254.1313 5107.0937 252.0574 -113525.4491 1246.9930 1.0080 0.0000 35029.0350 -53276.2476 306.9026 -88305.2826 -53091.2947 307.8701 -11992.4515 54.7860 455778.5058 -1.9916 -1.9117 SMD 529200 -11.7684 -12.8209 4.36227 0 0 -297.111 PRESSURE: 529200 -11335.4 -163.312 -74.3614 -163.312 -11835.6 56.5324 -68.9505 70.9734 -13123.5 GPRESSURE: 529200 803.818 -61.7933 -162.964 -112.013 590.996 26.4103 -144.639 54.7571 -1214.86 PRESSAVG: 529200 687.028 -2.51062 21.4587 -2.51062 413.218 5.12092 28.2397 24.6902 -1147.23 GPRESSAVG: 529200 694.963 3.96009 34.2811 2.63622 409.129 -1.12629 24.9018 29.7864 -1144.07 ENERGY: 529200 6365.3290 12180.8638 5081.0148 228.3049 -113394.7184 1099.0628 1.1067 0.0000 35198.1165 -53240.9199 308.3840 -88439.0365 -53053.1531 308.0001 -12098.1417 59.9838 457027.6530 -15.6614 -13.3268 SMD 529300 -12.0767 -12.9198 4.74552 0 0 -323.808 PRESSURE: 529300 -11878.1 29.9484 65.2923 29.9484 -12440.5 184.552 67.4306 192.14 -13460.1 GPRESSURE: 529300 238.997 148.624 78.839 109.409 -83.0888 93.6229 -139.013 124.244 -1408.38 PRESSAVG: 529300 724.585 43.1053 70.9507 43.1053 382.918 19.0677 72.101 29.4538 -1074.55 GPRESSAVG: 529300 722.78 37.3318 62.8457 38.3243 372.229 29.8519 71.2259 22.2737 -1075 ENERGY: 529300 6468.4983 12365.8922 5127.0272 253.1235 -113545.1821 983.2871 1.6485 0.0000 35096.5674 -53249.1379 307.4943 -88345.7053 -53069.7762 308.0952 -12592.9208 -417.4902 455811.6506 10.9835 6.6685 SMD 529400 -12.2236 -12.9058 4.39553 0 0 -299.561 PRESSURE: 529400 -10961.8 -100.016 342.881 -100.016 -12085.2 -346.71 345.539 -339.852 -12839.2 GPRESSURE: 529400 1124.29 38.8334 68.8873 25.2652 291.549 -125.842 194.823 -229.728 -676.136 PRESSAVG: 529400 670.262 -52.816 56.7365 -52.816 263.253 26.6708 60.6123 33.3564 -1003.82 GPRESSAVG: 529400 669.567 -57.1855 57.6573 -48.1536 274.886 25.6741 64.9564 40.5977 -1000.28 ENERGY: 529400 6464.3955 12278.9754 5134.6848 227.9489 -113690.7438 1180.9592 2.2205 0.0000 35087.8556 -53313.7038 307.4180 -88401.5594 -53126.1422 308.2659 -11962.0751 246.5682 454864.4670 -23.4345 -18.6085 SMD 529500 -11.9513 -12.7851 4.41427 0 0 -300.932 PRESSURE: 529500 -12280.8 -234.836 157.202 -234.836 -11488.2 91.1229 162.404 111.162 -13494.2 GPRESSURE: 529500 202.307 -90.1888 173.033 -112.612 177.428 188.634 48.1366 129.5 -1659.4 PRESSAVG: 529500 720.94 -77.7936 126.26 -77.7936 361.474 71.4043 130.475 84.8906 -1003.15 GPRESSAVG: 529500 725.007 -72.8573 132.306 -78.6613 354.389 61.3355 119.569 79.4836 -1012.01 ENERGY: 529500 6372.2079 12300.7544 5112.0224 266.0429 -113241.7630 1014.8620 3.0629 0.0000 34895.3044 -53277.5061 305.7310 -88172.8105 -53087.8775 307.9380 -12421.0884 -426.5538 456308.6178 26.4213 22.4617 SMD 529600 -12.3625 -12.8745 4.80569 0 0 -328.197 PRESSURE: 529600 -11427.5 -13.2372 222.106 -13.2372 -12269.2 -164.035 219.311 -152.063 -13611.2 GPRESSURE: 529600 568.562 28.8215 49.8806 119.185 -177.401 -1.74178 -136.243 -114.678 -1600.69 PRESSAVG: 529600 648.457 -44.303 112.689 -44.303 362.976 15.7254 114.42 33.2283 -1159.39 GPRESSAVG: 529600 636.733 -39.584 111.569 -52.2473 369.004 22.7799 127.239 31.7828 -1151.3 ENERGY: 529600 6408.8513 12306.6571 5016.5097 256.8086 -113348.6299 1031.5818 1.1087 0.0000 35019.5886 -53307.5242 306.8199 -88327.1128 -53126.6419 307.7789 -12435.9507 -403.1762 457001.4373 -49.3180 -48.5206 SMD 529700 -12.3939 -12.8513 4.79424 0 0 -327.471 PRESSURE: 529700 -11173.7 -480.045 -49.0527 -480.045 -11281.8 -391.214 -57.8458 -383.91 -12274.3 GPRESSURE: 529700 1130.7 -274.819 -141.676 -361.589 790.374 -201.916 -78.9886 -193.9 -575.37 PRESSAVG: 529700 573.059 -201.466 -48.9028 -201.466 432.847 14.7748 -57.6309 22.7471 -956.431 GPRESSAVG: 529700 580.626 -205.297 -60.3552 -200.518 443.12 19.7249 -54.6443 22.0103 -958.667 ENERGY: 529700 6297.6229 12127.7157 5103.5514 240.6990 -113703.0145 1233.4682 1.9496 0.0000 35252.6085 -53445.3991 308.8614 -88698.0077 -53257.4684 308.5187 -11576.6250 448.5684 455013.0173 16.4919 21.6929 SMD 529800 -11.8366 -13.2478 4.83845 0 0 -330.613 PRESSURE: 529800 -12100 -479.551 -129.376 -479.551 -11681.2 -94.8299 -138.343 -90.9639 -12993.9 GPRESSURE: 529800 452.741 -204.741 -207.8 -273.709 363.742 -103.541 -199.01 -108.473 -1146.11 PRESSAVG: 529800 586.483 -184.367 -76.1485 -184.367 514.017 -35.9197 -88.1288 -32.6606 -1097.76 GPRESSAVG: 529800 582.782 -182.44 -71.0774 -182.408 512.324 -41.4309 -99.1736 -38.6369 -1096.25 ENERGY: 529800 6403.5005 12222.6088 5074.7943 246.8478 -113355.5651 908.7404 2.4346 0.0000 35042.9961 -53453.6427 307.0249 -88496.6388 -53261.9410 307.8451 -12258.3609 -109.8741 455151.7958 0.9128 -0.3829 SMD 529900 -11.952 -12.8396 4.86978 0 0 -332.858 PRESSURE: 529900 -11933.4 -441.879 -216.882 -441.879 -12089.1 50.969 -214.064 53.8134 -13198.8 GPRESSURE: 529900 482.395 -175.661 -94.2399 -169.749 389.66 151.349 -230.996 53.904 -995.487 PRESSAVG: 529900 518.117 -251.116 -32.3617 -251.116 387.178 -39.0637 -32.3535 -33.9377 -903.161 GPRESSAVG: 529900 529.749 -258.768 -26.2175 -254.456 388.928 -53.9879 -33.6207 -23.9201 -904.199 ENERGY: 529900 6445.7961 12237.3659 5140.2102 254.8805 -113428.7831 954.0320 0.9950 0.0000 35065.6824 -53329.8209 307.2237 -88395.5033 -53143.4697 307.4888 -12407.1273 -41.1441 454855.0351 0.7115 4.8258 SMDTITLE: TS CURRENT_POSITION FORCE SMD 530000 -11.6592 -13.1677 5.13636 0 0 -351.45 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 530000 -12034.1 -639.618 3.49525 -639.618 -12689.2 -270.723 11.8303 -260.935 -13398.5 GPRESSURE: 530000 184.455 -300.44 11.0468 -189.082 -243.667 -190.252 -227.849 -147.525 -1261.45 PRESSAVG: 530000 653.479 -224.275 -20.4031 -224.275 446.29 30.0319 -17.2675 35.8414 -944.068 GPRESSAVG: 530000 633.564 -216.021 -21.3913 -211.605 444.853 46.7143 -18.6918 33.6432 -947.471 TIMING: 530000 CPU: 12311.8, 0.0231597/step Wall: 12311.8, 0.0231597/step, 35.1898 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530000 6390.4268 12309.6475 5090.8566 241.1560 -113190.1945 805.2028 1.0157 0.0000 34933.8679 -53418.0210 306.0688 -88351.8889 -53237.8860 308.1702 -12707.2461 -440.2225 454992.5962 51.9003 43.6486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 530000 WRITING COORDINATES TO DCD FILE AT STEP 530000 WRITING COORDINATES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART VELOCITIES SMD 530100 -12.1537 -12.8476 4.66547 0 0 -318.802 PRESSURE: 530100 -11783.4 -567.643 108.645 -567.643 -11961.1 7.00458 109.371 18.6936 -13011.5 GPRESSURE: 530100 796.421 -253.311 -28.152 -284.639 418.643 23.4711 84.6248 7.58632 -809.147 PRESSAVG: 530100 679.506 -163.587 13.0284 -163.587 363.351 82.3612 18.5659 90.611 -1028.16 GPRESSAVG: 530100 694.339 -153.295 17.1978 -173.781 345.801 77.2019 18.5082 94.9142 -1020.7 ENERGY: 530100 6373.0379 12304.1089 5070.2993 253.2539 -113487.2399 1035.7481 0.6375 0.0000 35067.6146 -53382.5398 307.2406 -88450.1544 -53203.1004 307.8875 -12251.9986 135.3052 454371.8161 4.8998 6.4787 SMD 530200 -12.906 -12.9723 4.92617 0 0 -336.985 PRESSURE: 530200 -11837.8 -341.364 -157.681 -341.364 -11638.6 380.31 -153.186 387.86 -12819.4 GPRESSURE: 530200 692.603 -121.123 -227.16 -255.824 747.213 129.403 -127.491 82.8913 -573.46 PRESSAVG: 530200 610.316 -215.877 -27.1361 -215.877 341.84 59.9921 -23.0335 67.8086 -878.577 GPRESSAVG: 530200 616.002 -225.974 -32.2026 -219.499 352.457 61.5926 -13.5586 49.7895 -885.704 ENERGY: 530200 6387.7176 12284.3067 5086.3086 253.4618 -113779.0092 1284.2138 0.5726 0.0000 35145.9040 -53336.5240 307.9266 -88482.4280 -53149.0639 308.2205 -12098.5670 288.7852 454353.6918 24.5262 27.5853 SMD 530300 -12.3993 -12.9059 4.69233 0 0 -320.808 PRESSURE: 530300 -11846.3 -293.215 -67.5973 -293.215 -11947.9 -115.105 -56.1876 -103.362 -13173.6 GPRESSURE: 530300 417.73 -193.975 3.8849 -301.582 287.44 -171.04 -7.47052 -159.136 -1364.39 PRESSAVG: 530300 556.725 -271.106 -24.1464 -271.106 464.93 60.8581 -14.8314 69.4779 -1061 GPRESSAVG: 530300 548.753 -275.041 -31.0523 -263.521 470.694 57.2662 -28.0001 77.6774 -1063.86 ENERGY: 530300 6446.3621 12331.4936 5074.8140 253.5294 -113645.8475 1011.3843 0.9896 0.0000 35135.4258 -53391.8487 307.8347 -88527.2745 -53204.5692 307.8870 -12322.5933 -219.7409 454676.4842 -13.1155 -14.8028 SMD 530400 -11.6919 -12.7429 4.89147 0 0 -334.713 PRESSURE: 530400 -11487.5 -103.519 82.8104 -103.519 -11825.5 -226.964 96.4875 -217.448 -12435.1 GPRESSURE: 530400 1078.72 -215.394 70.1794 -292.65 653.192 -89.1854 118.484 -177.839 -614.886 PRESSAVG: 530400 605.888 -173.667 -11.5547 -173.667 357.629 -73.3305 1.70454 -65.3135 -945.618 GPRESSAVG: 530400 606.892 -165.484 -4.76629 -176.442 353.919 -66.2676 3.16446 -58.0659 -941.984 ENERGY: 530400 6437.8789 12227.8521 5109.4119 251.6156 -113825.9043 1286.6238 2.2675 0.0000 35174.3428 -53335.9115 308.1757 -88510.2543 -53150.3004 308.7134 -11916.0133 372.3404 455267.3193 5.9666 6.2757 SMD 530500 -12.1848 -12.7384 4.66982 0 0 -319.382 PRESSURE: 530500 -12271.7 -374.211 -411.094 -374.211 -12317 65.7432 -395.694 71.998 -13608.7 GPRESSURE: 530500 113.6 -368.239 -247.489 -398.273 -2.62908 28.8663 -386.963 102.159 -1458.89 PRESSAVG: 530500 566.967 -144.765 -59.2439 -144.765 435.431 -65.8127 -44.8638 -58.0395 -1022.26 GPRESSAVG: 530500 571.504 -167.477 -62.59 -140.746 428.528 -61.3549 -39.5714 -67.7848 -1018.64 ENERGY: 530500 6428.7899 12193.5512 5111.4640 249.5088 -113447.4228 1000.8769 1.2226 0.0000 35168.0437 -53293.9658 308.1205 -88462.0095 -53110.2932 309.0971 -12732.4852 -449.3073 455901.3458 -6.6191 -6.2013 SMD 530600 -12.0843 -12.5504 4.78607 0 0 -327.529 PRESSURE: 530600 -11843.8 -413.651 -196.325 -413.651 -11445.6 -49.6921 -184.049 -33.4025 -13154.6 GPRESSURE: 530600 737.465 -177.85 -154.592 -353.254 669.544 -133.19 -515.982 -6.44363 -936.585 PRESSAVG: 530600 504.958 -191.976 17.6131 -191.976 492.011 -92.7436 30.0864 -80.5299 -952.087 GPRESSAVG: 530600 496.728 -165.939 18.6074 -200.28 492.639 -93.8586 19.6378 -75.6085 -946.464 ENERGY: 530600 6442.7073 12143.1152 5084.4692 242.7085 -113586.1136 1077.0240 1.9541 0.0000 35396.1242 -53198.0110 310.1188 -88594.1352 -53005.1719 308.9079 -12148.0042 156.8080 454768.7426 14.9607 14.3011 SMD 530700 -11.6025 -12.6523 4.48154 0 0 -306.44 PRESSURE: 530700 -12105.6 259.644 -288.337 259.644 -11940 -21.585 -271.921 -6.90907 -13634.3 GPRESSURE: 530700 636.929 11.8004 -213.204 -45.574 179.211 31.3184 -271.658 98.352 -1503.74 PRESSAVG: 530700 530.898 -106.416 -168.355 -106.416 475.654 -37.7648 -153.587 -22.7062 -1028.26 GPRESSAVG: 530700 534.993 -111.627 -173.284 -105.51 473.704 -35.4048 -142.869 -26.6555 -1028.88 ENERGY: 530700 6384.5716 12242.4420 5061.4063 240.8369 -113245.6148 878.4994 3.3298 0.0000 35291.6066 -53142.9222 309.2031 -88434.5287 -52950.6105 310.0221 -12559.9720 -229.2002 455712.0809 -7.2368 -6.7292 SMD 530800 -11.6675 -12.8729 4.89838 0 0 -335.471 PRESSURE: 530800 -12334.3 113.856 -387.603 113.856 -11532.2 -34.6521 -374.915 -21.7409 -13669.5 GPRESSURE: 530800 444.456 25.2777 -35.7454 82.8774 581.943 161.86 -171.066 98.0782 -1474.56 PRESSAVG: 530800 524.673 -145.146 -73.8409 -145.146 523.824 -131.643 -61.2251 -119.847 -1087.38 GPRESSAVG: 530800 524.663 -140.861 -52.6435 -146.184 519.02 -139.472 -67.4594 -120.656 -1083.46 ENERGY: 530800 6478.0935 12254.6785 5015.3553 256.9165 -113679.3381 1121.3021 2.4009 0.0000 35410.4240 -53140.1672 310.2441 -88550.5912 -52945.0045 309.6055 -12511.9853 -149.3861 455422.7943 -12.9595 -13.2587 SMD 530900 -12.3812 -12.7421 5.06318 0 0 -346.991 PRESSURE: 530900 -12036 -168.582 -228.215 -168.582 -11644.5 -475.185 -211.162 -468.534 -13088.3 GPRESSURE: 530900 524.822 -211.92 -189.213 -214.864 638.248 -293.687 -88.1621 -227.614 -1014.34 PRESSAVG: 530900 532.478 -126.926 -19.8204 -126.926 425.914 -196.545 -6.57682 -186.667 -970.47 GPRESSAVG: 530900 533.894 -129.775 -40.5462 -137.818 432.417 -196.291 7.59417 -172.642 -984.961 ENERGY: 530900 6454.1349 12276.5186 5000.6974 275.9952 -113760.2927 1339.6361 1.9602 0.0000 35403.0196 -53008.3308 310.1792 -88411.3504 -52820.6427 310.3020 -12256.2736 49.5781 455623.6185 -4.0258 -6.2166 SMD 531000 -12.2235 -12.835 4.71467 0 0 -322.846 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 531000 WRITING COORDINATES TO RESTART FILE AT STEP 531000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 531000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 531000 -12484.3 -313.339 -226.939 -313.339 -12277.7 122.872 -207.382 129.03 -13555.6 GPRESSURE: 531000 14.2269 -38.1353 -38.7136 -236.953 79.181 129.508 50.3786 201.994 -1388.62 PRESSAVG: 531000 621.786 -154.646 0.762793 -154.646 536.419 -90.4672 20.8773 -84.1939 -1132.81 GPRESSAVG: 531000 612.085 -160.385 9.59535 -135.653 539.96 -93.0188 20.1144 -90.2639 -1125.78 TIMING: 531000 CPU: 12335.1, 0.0232549/step Wall: 12335.1, 0.0232549/step, 35.328 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 531000 6418.7176 12186.7550 5017.0625 240.8102 -113550.5581 1269.1735 1.7009 0.0000 35395.4528 -53020.8855 310.1129 -88416.3383 -52826.8861 309.9846 -12772.5532 -431.7378 456248.9981 8.4652 8.7545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 531000 SMD 531100 -11.6926 -12.9093 4.3407 0 0 -296.933 PRESSURE: 531100 -11285.3 6.09341 9.80976 6.09341 -11269.7 -176.4 27.3239 -176.032 -12949.4 GPRESSURE: 531100 886.234 -134.215 -47.5024 -146.173 897.902 -69.2066 189.8 -126.619 -992.672 PRESSAVG: 531100 518.367 -95.0225 81.9339 -95.0225 482.972 28.8167 99.6092 30.6335 -981.231 GPRESSAVG: 531100 514.754 -95.3523 84.0129 -105.433 486.528 20.6627 79.1894 19.3226 -978.256 ENERGY: 531100 6467.2459 12224.1996 5102.7130 246.3262 -113026.8180 921.0859 2.3213 0.0000 35083.0419 -52979.8842 307.3758 -88062.9260 -52793.0651 309.2722 -11834.7965 263.8212 455034.6144 6.7027 7.6750 SMD 531200 -11.2542 -12.574 4.34026 0 0 -296.972 PRESSURE: 531200 -11235.1 -341.722 -14.5773 -341.722 -11593.7 -142.29 -0.179011 -147.865 -13234.7 GPRESSURE: 531200 756.149 -229.7 43.6586 -190.96 718.885 3.52811 90.1284 -106.997 -1147.13 PRESSAVG: 531200 612.336 -12.0326 2.9611 -12.0326 614.424 -10.1258 19.812 -14.2407 -1261.7 GPRESSAVG: 531200 619.192 -21.2105 2.25605 -7.70274 613.813 -1.25343 27.7474 -1.94316 -1267.93 ENERGY: 531200 6391.4899 12288.2193 5031.4785 250.4823 -113394.5085 1094.3534 2.1541 0.0000 35429.8173 -52906.5138 310.4140 -88336.3311 -52712.1504 309.5246 -12021.1388 109.3023 454674.9843 -11.6466 -11.6418 SMD 531300 -11.8939 -12.8953 4.81748 0 0 -330.198 PRESSURE: 531300 -10946.1 -359.058 202.426 -359.058 -11802.9 -331.129 209.108 -320.604 -13477.4 GPRESSURE: 531300 925.2 -204.163 109.036 -37.5541 599.37 -358.275 255.447 -168.297 -1198.76 PRESSAVG: 531300 574.657 -81.1899 -82.2704 -81.1899 587.617 -79.1689 -72.5411 -75.6939 -1215.48 GPRESSAVG: 531300 574.798 -76.549 -79.9703 -76.606 589.165 -75.8772 -68.4388 -83.9257 -1210.2 ENERGY: 531300 6487.9446 12271.1662 5129.5396 253.5925 -113556.3141 1305.7591 2.1958 0.0000 35273.4851 -52832.6311 309.0443 -88106.1162 -52649.8473 310.0732 -12075.4500 108.6047 454865.5801 -17.7363 -15.4119 SMD 531400 -11.7227 -12.4328 4.62926 0 0 -317.19 PRESSURE: 531400 -11677.4 -192.768 11.722 -192.768 -11672.3 115.67 20.7251 139.694 -12958.6 GPRESSURE: 531400 520.269 -199.322 19.7006 146.729 810.875 208.6 -21.9735 123.636 -930.487 PRESSAVG: 531400 727.483 -38.0958 17.8535 -38.0958 515.979 -35.0164 28.0791 -19.1511 -1128.6 GPRESSAVG: 531400 741.685 -45.2089 6.81746 -35.1387 508.559 -36.579 27.2904 -15.6619 -1131.02 ENERGY: 531400 6384.9076 12315.6630 5022.2952 245.5648 -113494.0654 1079.6572 3.0929 0.0000 35384.5462 -53058.3385 310.0174 -88442.8847 -52870.0774 310.4265 -12102.7444 133.5524 455713.9467 38.2880 39.7408 SMD 531500 -11.7633 -12.401 4.66446 0 0 -319.705 PRESSURE: 531500 -12171.2 -529.961 433.429 -529.961 -12649.1 -9.98116 441.026 11.6919 -13793.2 GPRESSURE: 531500 67.2984 -128.613 345.733 -191.984 -349.038 -21.2451 198.012 96.8418 -1510.69 PRESSAVG: 531500 678.791 -109.142 24.3225 -109.142 453.962 46.9184 31.9515 69.1623 -1130.17 GPRESSAVG: 531500 666.841 -101.817 24.6981 -119.704 451.936 53.5671 36.6018 69.3283 -1131.66 ENERGY: 531500 6474.8829 12274.5604 5081.6589 255.1092 -113443.2709 985.8502 2.1246 0.0000 35269.2368 -53099.8479 309.0071 -88369.0846 -52919.1133 309.7777 -12871.1464 -597.4780 456086.7738 0.8612 -4.2929 SMD 531600 -11.8858 -12.6887 4.82849 0 0 -331.171 PRESSURE: 531600 -11717.9 -391.546 126.762 -391.546 -11522.1 229.951 136.164 250.918 -13276.3 GPRESSURE: 531600 451.011 -198.12 102.822 -55.7946 531.716 55.5258 133.01 153.6 -1051.21 PRESSAVG: 531600 620.273 -43.4996 23.1865 -43.4996 526.05 72.1225 30.6217 97.4028 -1139.8 GPRESSAVG: 531600 611.464 -42.2654 30.9685 -43.3793 524.698 64.3578 29.3747 113.854 -1131.57 ENERGY: 531600 6478.9663 12232.7703 5059.7134 245.6912 -113510.5652 1182.9830 2.5422 0.0000 35186.5199 -53121.3789 308.2824 -88307.8988 -52926.1046 308.8235 -12172.1224 -22.8267 456316.4068 2.1740 1.5320 SMD 531700 -12.0644 -12.6996 4.48578 0 0 -307.43 PRESSURE: 531700 -11208 -164.454 122.287 -164.454 -10785 -138.526 133.591 -133.508 -13265.3 GPRESSURE: 531700 951.654 -167.541 -4.18703 -3.13671 807.02 80.4332 140.943 -186.287 -1030.45 PRESSAVG: 531700 710.706 -72.4727 110.256 -72.4727 472.965 11.7987 120.558 24.7121 -1182.49 GPRESSAVG: 531700 725.042 -81.3108 111.75 -70.8943 475.077 8.43083 115.671 4.85275 -1187.54 ENERGY: 531700 6371.1586 12307.3678 5043.0089 269.3231 -113678.3227 1321.6775 1.4752 0.0000 35268.5397 -53095.7718 309.0010 -88364.3115 -52911.8642 309.7548 -11752.7526 242.7418 454893.2267 0.3925 4.1923 SMD 531800 -12.0094 -12.9338 4.76246 0 0 -326.722 PRESSURE: 531800 -11863.2 -241.791 396.161 -241.791 -11552.4 -259.449 413.994 -255.862 -14653.6 GPRESSURE: 531800 421.974 -342.538 393.022 -162.661 420.379 -20.4677 400.656 -162.352 -2282.67 PRESSAVG: 531800 893.682 -95.6477 130.577 -95.6477 585.564 26.6924 145.385 29.7631 -1452.19 GPRESSAVG: 531800 886.87 -77.8214 120.827 -99.1728 587.612 30.1021 145.897 29.0273 -1444.99 ENERGY: 531800 6361.8067 12241.2561 5038.8435 255.9022 -113470.5881 954.7367 2.1254 0.0000 35579.6690 -53036.2485 311.7269 -88615.9175 -52843.0154 310.2782 -12689.7730 -480.1063 455001.2941 9.0203 9.8322 SMD 531900 -11.7371 -12.8866 4.46188 0 0 -305.907 PRESSURE: 531900 -11646.8 -7.79914 243.937 -7.79914 -11449.8 -105.477 263.814 -104.469 -13152 GPRESSURE: 531900 681.792 -205.581 284.153 -143.143 351.734 40.0836 223.608 -95.9896 -1136.59 PRESSAVG: 531900 805.163 -127.922 109.871 -127.922 532.898 -115.077 129.717 -112.915 -1293.31 GPRESSAVG: 531900 799.027 -130.566 106.661 -123.211 538.697 -102.748 129.187 -107.878 -1305.09 ENERGY: 531900 6416.6932 12407.5747 5079.0364 250.6558 -113630.2950 1150.0294 1.3390 0.0000 35219.2706 -53105.6958 308.5693 -88324.9664 -52912.4619 310.2654 -12082.8684 -34.3554 455218.6357 14.9164 10.8790 SMD 532000 -12.0098 -12.9931 4.55106 0 0 -312.174 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 532000 -12031.9 -56.7475 8.64909 -56.7475 -12149.5 49.884 29.1846 51.5042 -13381 GPRESSURE: 532000 338.687 -367.505 -64.1446 -223.913 284.701 101.681 -74.8447 -2.86886 -1099.75 PRESSAVG: 532000 651.031 -158.957 135.453 -158.957 517.686 -33.2429 156.151 -32.2783 -1181.11 GPRESSAVG: 532000 655.287 -157.315 146.773 -159.282 516.653 -46.9651 151.722 -26.7794 -1175.35 TIMING: 532000 CPU: 12358.4, 0.023305/step Wall: 12358.4, 0.023305/step, 35.3977 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 532000 6552.6315 12286.3256 5053.6578 243.0265 -113574.7970 1135.2831 1.4241 0.0000 35085.9613 -53216.4869 307.4014 -88302.4482 -53031.5536 309.9767 -12520.7938 -158.7880 455430.5403 -4.1314 -1.1376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 532000 WRITING COORDINATES TO DCD FILE AT STEP 532000 WRITING COORDINATES TO RESTART FILE AT STEP 532000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 532000 FINISHED WRITING RESTART VELOCITIES SMD 532100 -12.2958 -12.7896 4.65134 0 0 -319.21 PRESSURE: 532100 -11134 -297.054 492.344 -297.054 -11285 -36.2064 505.32 -23.5159 -13126.3 GPRESSURE: 532100 887.292 -417.834 215.795 -231.746 932.03 36.0622 231.31 24.3753 -762.069 PRESSAVG: 532100 788.256 -186.228 102.056 -186.228 420.765 45.8966 118.85 53.404 -1162.42 GPRESSAVG: 532100 792.732 -189.691 98.2212 -192.424 429.036 44.8314 113.476 52.2157 -1166.08 ENERGY: 532100 6411.8954 12263.4744 5018.6396 243.2171 -113686.4863 1309.5356 1.0721 0.0000 35229.1596 -53209.4926 308.6560 -88438.6521 -53020.9032 308.6552 -11848.4329 352.4179 453562.9303 15.5343 18.5619 SMD 532200 -12.4771 -12.7662 4.87796 0 0 -335.025 PRESSURE: 532200 -11515.7 -17.6029 248.723 -17.6029 -11798.3 257.66 263.867 270.992 -13699.2 GPRESSURE: 532200 520.539 -96.7329 189.688 -48.9479 359.605 201.257 161.571 12.576 -1324.72 PRESSAVG: 532200 757.077 -161.434 161.236 -161.434 545.01 43.2947 175.866 56.0537 -1323 GPRESSAVG: 532200 754.84 -157.344 164.768 -159.502 535.164 43.5385 182.397 61.5589 -1317.65 ENERGY: 532200 6397.7541 12350.4255 5080.5239 249.4012 -113509.9314 1013.2826 1.2259 0.0000 35247.7475 -53169.5708 308.8188 -88417.3183 -52981.5083 309.5381 -12337.7373 -148.1926 454876.7743 -6.9719 -9.2162 LDB: ============= START OF LOAD BALANCING ============== 12407.4 LDB: ============== END OF LOAD BALANCING =============== 12407.4 SMD 532300 -11.6816 -12.6353 4.53278 0 0 -311.112 PRESSURE: 532300 -10950.1 -204.125 319.922 -204.125 -12019.4 -122.303 333.485 -115.893 -13561.1 GPRESSURE: 532300 1044.53 -265.183 217.618 -351.976 415.09 1.35613 -25.9837 -79.7633 -1102.91 PRESSAVG: 532300 711.04 -59.168 124.941 -59.168 492.321 82.9375 138.041 93.9112 -1241.04 GPRESSAVG: 532300 704.535 -63.6538 118.994 -58.4808 499.221 90.307 144.576 80.0954 -1239.89 ENERGY: 532300 6406.0564 12221.0824 5061.7411 261.3705 -113362.5093 1132.8040 1.3098 0.0000 35143.2930 -53134.8522 307.9037 -88278.1451 -52951.5602 309.0458 -12176.8701 118.9021 454703.7175 -12.5602 -12.0463 LDB: ============= START OF LOAD BALANCING ============== 12409.8 LDB: TIME 12409.8 LOAD: AVG 1.53901 MAX 1.57744 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25809 LDB: TIME 12409.8 LOAD: AVG 1.53901 MAX 1.57744 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25809 LDB: ============== END OF LOAD BALANCING =============== 12409.8 SMD 532400 -11.1064 -12.2578 4.56665 0 0 -313.534 PRESSURE: 532400 -11066 -70.1542 72.341 -70.1542 -11714.6 -170.668 81.6781 -169.435 -13764.4 GPRESSURE: 532400 1027.46 -81.4112 63.5382 29.4429 568.447 -196.047 -102.004 -67.8547 -1349.35 PRESSAVG: 532400 669.135 -110.965 169.249 -110.965 539.143 -53.3444 180.952 -51.2874 -1252.29 GPRESSAVG: 532400 669.284 -112.61 166.087 -110.645 545.344 -53.8632 179.623 -47.1147 -1255.84 ENERGY: 532400 6405.7268 12256.6919 5028.4156 258.7061 -113802.4386 1305.7083 1.5201 0.0000 35368.1920 -53177.4779 309.8741 -88545.6699 -52986.4858 308.8870 -12181.6777 82.1854 454198.5210 -14.6705 -13.7392 SMD 532500 -10.9668 -12.2208 4.65441 0 0 -319.701 PRESSURE: 532500 -11698.8 177.8 -92.1275 177.8 -11510.8 136.7 -82.8786 137.547 -13475.9 GPRESSURE: 532500 751.597 129.748 42.0657 128.783 732.463 89.6231 -92.3746 148.025 -1097.62 PRESSAVG: 532500 719.51 -170.431 33.3395 -170.431 569.447 -51.1086 41.5497 -47.5961 -1274.9 GPRESSAVG: 532500 719.338 -172.93 33.5511 -168.954 558.21 -55.495 39.0123 -48.7008 -1265.88 ENERGY: 532500 6407.0607 12228.7337 5032.2920 246.8491 -113370.7831 1193.6773 1.5978 0.0000 35078.0091 -53182.5636 307.3317 -88260.5726 -52995.8853 308.9501 -12228.5040 128.8135 454801.4383 4.6874 3.8882 SMD 532600 -11.4223 -12.367 4.50492 0 0 -309.385 PRESSURE: 532600 -11799.9 -296.979 303.35 -296.979 -12012.1 -24.5677 319.444 -23.6882 -13661.5 GPRESSURE: 532600 583.508 -327.339 203.486 -167.85 440.186 38.1137 319.443 -25.1961 -1080.09 PRESSAVG: 532600 609.484 -121.973 61.6032 -121.973 555.952 35.1745 76.317 35.9555 -1222.75 GPRESSAVG: 532600 619.573 -117.003 72.5497 -116.624 549.598 34.744 78.4377 33.9911 -1220.94 ENERGY: 532600 6388.6618 12288.3454 5064.3636 242.9003 -113626.3851 1260.5595 1.3605 0.0000 35200.8620 -53179.3319 308.4081 -88380.1939 -52997.3761 308.3836 -12491.1498 -18.7988 455124.8996 -19.1039 -17.2552 SMD 532700 -12.4957 -12.7059 4.64423 0 0 -319.133 PRESSURE: 532700 -12119 -2.90675 341.584 -2.90675 -12465.6 -124.133 353.273 -125.32 -13882.9 GPRESSURE: 532700 294.145 -128.371 130.191 -11.6653 -27.219 -6.56479 227.539 75.8129 -1497.44 PRESSAVG: 532700 800.403 -65.8807 133.036 -65.8807 493.682 26.4845 145.811 27.799 -1296.75 GPRESSAVG: 532700 778.753 -68.3859 126.864 -72.7032 508.605 23.2715 147.431 42.0481 -1308.04 ENERGY: 532700 6375.1428 12187.3042 5040.8826 255.4053 -113706.7461 1152.8397 0.4908 0.0000 35410.3999 -53284.2808 310.2439 -88694.6807 -53090.4083 308.8858 -12822.4866 -410.1727 455298.5609 -0.8888 -6.8924 SMD 532800 -12.605 -13.1134 4.69352 0 0 -322.627 PRESSURE: 532800 -11077.1 -357.702 273.08 -357.702 -12122.4 -75.9774 280.413 -64.7973 -13279.1 GPRESSURE: 532800 1024.78 -219.03 119.669 -297.223 446.391 18.951 155.902 -62.4506 -869.473 PRESSAVG: 532800 866.152 -151.757 97.5681 -151.757 421.112 23.9775 106.572 30.2622 -1271.15 GPRESSAVG: 532800 875.209 -159.413 96.7961 -143.76 416.181 21.4045 102.979 20.5734 -1272.97 ENERGY: 532800 6451.4068 12110.8847 5111.1621 259.1476 -113825.7399 1386.8728 0.6807 0.0000 35261.4986 -53244.0866 308.9393 -88505.5852 -53060.3073 308.8234 -12159.5512 200.5643 454884.6185 5.3727 6.1398 SMD 532900 -11.9539 -12.78 4.65026 0 0 -319.691 PRESSURE: 532900 -11027.5 -322.334 -29.5719 -322.334 -11819.4 -400.525 -17.5845 -389.716 -13724.6 GPRESSURE: 532900 795.106 -255.599 -103.305 -109.245 226.124 -217.945 -2.02343 -290.168 -1769.13 PRESSAVG: 532900 857.393 -166.988 116.536 -166.988 508.403 -58.2051 125.756 -46.5144 -1302.61 GPRESSAVG: 532900 864.237 -156.654 116.742 -173.661 496.387 -55.3542 127.895 -49.711 -1302.49 ENERGY: 532900 6422.7965 12286.1663 5022.4137 269.9461 -113408.9106 1028.0068 0.8441 0.0000 35155.3987 -53223.3384 308.0097 -88378.7371 -53035.3542 308.4642 -12190.5032 -249.2993 456099.3587 21.0623 19.3796 SMD 533000 -11.9394 -13.0603 4.72817 0 0 -325.173 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 533000 -11040.1 16.5113 136.565 16.5113 -11394.1 18.7491 145.962 39.4165 -13565.5 GPRESSURE: 533000 839.066 -115.094 216.603 -101.326 752.449 18.6767 110.902 -51.0627 -1127.25 PRESSAVG: 533000 812.347 -87.5765 115.949 -87.5765 443.586 40.3709 125.946 55.7922 -1252.26 GPRESSAVG: 533000 816.809 -89.3961 120.207 -89.6859 442.777 35.9867 130.709 49.3569 -1249.31 TIMING: 533000 CPU: 12381.7, 0.0233447/step Wall: 12381.7, 0.0233447/step, 35.4515 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 533000 6347.7757 12337.4877 4969.3835 253.3949 -113756.4052 1399.1691 1.1654 0.0000 35174.7774 -53273.2514 308.1795 -88448.0288 -53086.8617 308.4183 -11999.9311 154.7559 455205.4483 1.2246 3.4246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 533000 WRITING COORDINATES TO DCD FILE AT STEP 533000 WRITING COORDINATES TO RESTART FILE AT STEP 533000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 533000 FINISHED WRITING RESTART VELOCITIES SMD 533100 -12.3994 -13.1134 4.52208 0 0 -310.924 PRESSURE: 533100 -11338 -109.969 299.297 -109.969 -11370.2 181.031 304.603 201.113 -13857.5 GPRESSURE: 533100 1014.35 1.00392 399.563 -10.6821 608.558 169.25 310.88 148.169 -1389.72 PRESSAVG: 533100 767.498 -100.999 149.893 -100.999 499.716 -5.12369 157 15.1831 -1320.34 GPRESSAVG: 533100 766.945 -96.2943 149.082 -104.212 511.699 3.71761 148.641 16.5869 -1314.34 ENERGY: 533100 6391.9917 12375.4762 4990.4768 245.9593 -113639.2532 1108.3533 1.3728 0.0000 35303.6197 -53222.0034 309.3084 -88525.6231 -53031.8793 308.4170 -12188.5810 77.7276 454783.2860 -17.7073 -11.8994 SMD 533200 -12.4398 -13.3839 4.63362 0 0 -318.743 PRESSURE: 533200 -11862.7 9.33108 435.319 9.33108 -11605.7 85.3437 443.044 101.266 -13493.2 GPRESSURE: 533200 715.359 -23.7852 323.703 -42.9327 217.557 36.9994 287.678 138.658 -1090.05 PRESSAVG: 533200 755.231 -125.26 146.898 -125.26 473.966 61.1076 154.078 80.5917 -1230.42 GPRESSAVG: 533200 750.125 -132.178 150.045 -118.408 471.486 53.2146 165.986 90.9902 -1237.32 ENERGY: 533200 6423.5998 12356.2228 5011.8530 255.8481 -113660.1436 1278.4182 1.0540 0.0000 35130.2332 -53202.9145 307.7893 -88333.1477 -53015.8709 309.0561 -12320.5546 -52.3789 454426.3145 -0.4063 -5.2355 SMD 533300 -12.1907 -12.738 4.28232 0 0 -294.405 PRESSURE: 533300 -11673 -452.524 280.923 -452.524 -11529.4 21.6722 284.342 40.1894 -13752.7 GPRESSURE: 533300 849.823 -439.678 162.179 -314.519 492.988 113.104 250.201 252.299 -1346.23 PRESSAVG: 533300 759.939 -170.738 239.987 -170.738 524.546 87.6956 244.366 108.966 -1251.97 GPRESSAVG: 533300 776.416 -162.616 231.105 -172.338 524.932 100.203 240.861 114.295 -1252 ENERGY: 533300 6428.9894 12316.5280 5035.3069 247.7690 -113642.1325 1143.2796 1.6791 0.0000 35236.3429 -53232.2377 308.7189 -88468.5806 -53039.5013 309.3365 -12318.3917 -1.1386 454645.2012 10.8370 16.4502 SMD 533400 -11.743 -12.9668 4.41855 0 0 -303.939 PRESSURE: 533400 -11931.1 -104.843 252.021 -104.843 -11550.4 -60.7467 258.774 -49.2228 -13440.1 GPRESSURE: 533400 494.85 -200.653 88.4926 -56.8858 560.321 -112.965 282.741 41.0169 -1322.1 PRESSAVG: 533400 588.751 -123.999 245.89 -123.999 588.804 11.385 249.204 24.0485 -1194.66 GPRESSAVG: 533400 577.416 -133.491 241.03 -123.172 591.127 3.52503 252.783 20.5565 -1198.8 ENERGY: 533400 6411.7693 12304.8353 5102.7474 253.1738 -113492.2717 1125.5941 0.9445 0.0000 35131.6281 -53161.5792 307.8015 -88293.2072 -52981.0449 309.0826 -12307.2076 -88.9750 454218.5821 -5.7030 -10.0860 SMD 533500 -12.2516 -12.6498 4.5784 0 0 -315.115 PRESSURE: 533500 -11660.4 -88.158 46.3902 -88.158 -11990 219.466 42.6738 224.218 -13739.9 GPRESSURE: 533500 663.162 -51.9997 -40.7367 -35.3229 472.035 102.805 -11.4382 142.801 -1455.53 PRESSAVG: 533500 716.652 -98.0295 102.419 -98.0295 576.44 -34.2373 102.112 -25.349 -1267.29 GPRESSAVG: 533500 713.184 -91.3684 109.798 -93.8777 566.616 -33.2735 89.4374 -34.6447 -1261.96 ENERGY: 533500 6467.0105 12231.9955 5065.1958 262.9062 -113763.5748 1284.4622 1.0157 0.0000 35179.3963 -53271.5925 308.2200 -88450.9889 -53092.5917 309.6731 -12463.4363 -106.7791 453192.0916 8.6023 5.9465 SMD 533600 -11.7193 -12.6436 4.83748 0 0 -333.185 PRESSURE: 533600 -11199.7 -35.0195 219.376 -35.0195 -11648.6 84.7313 223.117 91.7189 -13845.3 GPRESSURE: 533600 997.528 184.115 30.2722 53.8306 527.648 257.244 60.2008 -14.9499 -1583.51 PRESSAVG: 533600 833.042 -81.7572 88.1025 -81.7572 528.744 32.4391 92.247 37.2798 -1381.95 GPRESSAVG: 533600 832.544 -82.6863 82.5337 -86.9259 529.767 33.0237 92.8677 39.8096 -1381.61 ENERGY: 533600 6462.9239 12193.1051 5010.5250 267.2339 -113490.9529 1090.3959 0.1687 0.0000 35149.6030 -53316.9974 307.9590 -88466.6005 -53130.3501 309.0181 -12231.2067 -19.4450 454001.4209 -6.7217 -6.4324 SMD 533700 -11.4702 -12.8074 4.45764 0 0 -306.863 PRESSURE: 533700 -12192.8 -65.9295 -139.599 -65.9295 -12159.6 179.359 -136.02 187.335 -13707.9 GPRESSURE: 533700 125.139 -77.8053 -118.947 -26.4273 213.253 82.2159 41.9523 172.379 -1671.54 PRESSAVG: 533700 758.306 -116.331 127.804 -116.331 518.994 -29.0639 131 -23.1564 -1222.41 GPRESSAVG: 533700 760.876 -119.603 125.201 -119.757 519.097 -29.6237 144.676 -16.6351 -1218.82 ENERGY: 533700 6447.4405 12191.5718 5035.8130 240.8150 -113167.1481 865.7234 0.2291 0.0000 35052.2738 -53333.2815 307.1062 -88385.5552 -53148.5252 308.8161 -12686.7463 -444.3812 454826.9321 18.2964 20.3849 SMD 533800 -11.5276 -12.7874 4.69496 0 0 -323.422 PRESSURE: 533800 -11511.7 -79.5598 -46.1828 -79.5598 -12224.9 27.6568 -46.069 36.1144 -13147.3 GPRESSURE: 533800 601.619 -53.2929 4.1123 -113.808 456.857 55.4476 -94.3107 -4.58674 -1036.26 PRESSAVG: 533800 692.198 -130.471 -21.3374 -130.471 469.691 59.5514 -21.0052 64.9815 -1104.14 GPRESSAVG: 533800 697.684 -120.292 -15.3667 -124.948 470.707 58.9639 -35.9115 64.1306 -1110.6 ENERGY: 533800 6400.8052 12311.6470 5047.7018 247.3372 -113401.3489 967.9475 0.1838 0.0000 35140.3870 -53285.3395 307.8782 -88425.7265 -53096.5160 308.8091 -12294.6131 7.4047 454183.5975 19.2505 19.2647 SMD 533900 -12.0924 -12.6754 4.55711 0 0 -313.914 PRESSURE: 533900 -11116 78.4176 46.548 78.4176 -12080.3 -58.0064 43.9834 -46.9526 -13144.3 GPRESSURE: 533900 1186.5 -70.7478 4.69498 -155.776 801.227 11.0224 47.0218 81.2518 -964.779 PRESSAVG: 533900 736.29 -79.3697 7.00287 -79.3697 379.951 -49.9314 11.7257 -41.2594 -1153.29 GPRESSAVG: 533900 731.706 -84.3458 6.5032 -79.145 386.159 -60.2396 20.1721 -47.5211 -1148.7 ENERGY: 533900 6443.8632 12244.4562 5055.5248 247.2084 -113831.5639 1267.8249 0.5417 0.0000 35347.9270 -53224.2176 309.6966 -88572.1445 -53035.8183 309.1166 -12113.5438 340.9823 453413.3554 -12.3499 -10.2778 SMD 534000 -11.8855 -13.1542 4.6778 0 0 -322.369 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 534000 -12051.1 113.177 -113.906 113.177 -12098.5 -508.16 -119.13 -506.496 -13114.7 GPRESSURE: 534000 595.073 -231.464 -33.5028 -218.935 270.497 -333.402 -84.8732 -344.244 -1023.51 PRESSAVG: 534000 682.101 -134.866 5.03382 -134.866 372.939 -68.1565 1.03059 -60.7939 -1088.95 GPRESSAVG: 534000 679.929 -139.327 4.45309 -124.869 371.461 -62.4896 4.88238 -52.0364 -1091.01 TIMING: 534000 CPU: 12405.2, 0.0235195/step Wall: 12405.2, 0.0235195/step, 35.7105 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 534000 6486.9632 12175.7912 5052.8971 269.4919 -113429.9051 1037.1402 0.8523 0.0000 35268.2102 -53138.5590 308.9981 -88406.7692 -52951.4484 308.7892 -12421.4662 -52.6467 454106.7750 -11.3038 -13.2056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 534000 WRITING COORDINATES TO DCD FILE AT STEP 534000 WRITING COORDINATES TO RESTART FILE AT STEP 534000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 534000 FINISHED WRITING RESTART VELOCITIES SMD 534100 -12.1952 -12.9289 4.45243 0 0 -306.78 PRESSURE: 534100 -12119.9 125.425 -23.9737 125.425 -11937.9 76.4963 -24.0376 68.8822 -13320.4 GPRESSURE: 534100 520.246 102.611 -23.378 -52.3271 396.453 23.2235 -66.6886 8.38105 -1223.16 PRESSAVG: 534100 661.023 -124.462 83.2866 -124.462 463.051 -129.358 80.2727 -133.5 -1071.7 GPRESSAVG: 534100 658.98 -128.341 77.2351 -133.667 451.583 -118.461 84.2849 -136.708 -1071.08 ENERGY: 534100 6405.6544 12329.9938 5040.9125 238.6309 -113457.0515 1111.6005 1.1578 0.0000 35202.8228 -53126.2789 308.4252 -88329.1017 -52939.3289 309.1504 -12459.3758 -102.1537 454581.2248 17.4594 13.1613 SMD 534200 -11.6441 -12.8187 4.7729 0 0 -329.115 PRESSURE: 534200 -11549.9 -215.906 145.036 -215.906 -11682 -205.281 148.313 -208.286 -13621.7 GPRESSURE: 534200 652.11 -42.4288 97.2194 -101.2 345.11 -96.8743 44.4738 -134.907 -1491.26 PRESSAVG: 534200 770.224 -187.106 112.313 -187.106 422.12 -66.0667 111.627 -71.3231 -1192.71 GPRESSAVG: 534200 770.866 -184.112 126.837 -186.943 422.847 -66.0086 103.322 -76.1831 -1195.08 ENERGY: 534200 6479.1915 12277.5077 5007.8367 245.2390 -113414.1315 1125.0989 0.7340 0.0000 35111.2291 -53167.2946 307.6228 -88278.5236 -52978.5415 308.8356 -12284.5366 -164.6813 454995.9740 -0.1219 -0.4564 SMD 534300 -11.4995 -12.8077 4.68584 0 0 -323.135 PRESSURE: 534300 -11183.9 -472.474 16.379 -472.474 -11200.4 236.806 17.4366 226.873 -13093.3 GPRESSURE: 534300 961.612 -181.11 146.999 -239.391 828.667 80.8969 -82.2961 -11.7428 -1025.93 PRESSAVG: 534300 726.528 -211.977 96.9424 -211.977 531.423 -20.3024 96.6754 -27.8268 -1282.78 GPRESSAVG: 534300 723.383 -197.516 91.4976 -217.828 541.333 -31.0828 106.252 -31.3822 -1286.96 ENERGY: 534300 6427.8517 12274.7444 5046.8180 249.8688 -113568.9443 1199.3535 0.5804 0.0000 35173.7835 -53195.9442 308.1708 -88369.7277 -53014.7043 309.3226 -11825.8581 254.7843 454170.3419 -8.2762 -7.4138 SMD 534400 -11.6722 -12.8301 4.38719 0 0 -302.456 PRESSURE: 534400 -11399.5 -600.267 199.841 -600.267 -12035.9 -277.688 200.831 -275.578 -13573.8 GPRESSURE: 534400 489.786 -109.659 227.411 -158.602 222.101 -254.502 86.6759 -321.574 -1481.44 PRESSAVG: 534400 705.787 -111.935 103.468 -111.935 470.51 -93.8747 104.794 -98.4067 -1135.75 GPRESSAVG: 534400 706.704 -126.865 103.08 -102.515 474.132 -83.6482 97.8967 -90.2262 -1125.56 ENERGY: 534400 6384.7931 12209.5210 5110.3123 241.4650 -113570.7008 1020.4444 0.3227 0.0000 35315.2495 -53288.5926 309.4103 -88603.8421 -53091.4913 308.6157 -12336.4068 -256.5183 453754.4820 13.5163 18.4257 SMD 534500 -11.8318 -13.1139 4.17975 0 0 -288.112 PRESSURE: 534500 -11464.9 -782.049 116.653 -782.049 -12013.7 -288.989 121.594 -281.867 -13998 GPRESSURE: 534500 495.59 -425.964 21.4869 -279.707 156.956 -101.756 156.599 -298.973 -1526.5 PRESSAVG: 534500 856.198 -174.496 164.262 -174.496 295.743 -22.0167 168.731 -15.9392 -1193.31 GPRESSAVG: 534500 851.816 -159.005 171.056 -176.455 298.89 -26.9028 161.147 -14.4929 -1188.74 ENERGY: 534500 6483.7894 12356.3885 5069.8384 271.8164 -113472.6901 1070.9102 0.1529 0.0000 34927.9507 -53291.8435 306.0170 -88219.7943 -53106.5298 308.5629 -12492.1967 -291.3183 454348.4227 -13.7902 -12.6775 SMD 534600 -12.11 -13.2047 4.3764 0 0 -301.845 PRESSURE: 534600 -10941.8 -222.59 -159.957 -222.59 -12135.7 -12.0019 -158.352 -2.97264 -13562.5 GPRESSURE: 534600 1141.69 -41.5127 119.959 -144.173 480.078 -121.451 107.106 91.541 -1280.8 PRESSAVG: 534600 882.743 -150.19 16.4099 -150.19 365.71 -83.8521 19.3221 -79.766 -1251.89 GPRESSAVG: 534600 889.671 -161.276 7.74076 -164.341 358.876 -83.4686 24.4522 -80.9786 -1254.27 ENERGY: 534600 6370.3529 12338.3773 5075.6777 239.8399 -113572.1148 1274.8999 0.3038 0.0000 35042.6844 -53229.9789 307.0222 -88272.6633 -53050.0048 308.5468 -12213.3441 113.6549 454882.3706 -1.1450 -1.9091 SMD 534700 -11.7012 -13.092 4.32723 0 0 -298.498 PRESSURE: 534700 -11594.3 -101.429 50.4407 -101.429 -11994.5 -265.448 45.3608 -259.374 -13756.7 GPRESSURE: 534700 492.21 -139.771 206.468 -254.815 341.654 -185.764 58.0629 -240.571 -1326.45 PRESSAVG: 534700 883.227 -16.2771 -41.7193 -16.2771 324.129 -20.4919 -44.4777 -14.9934 -1190.99 GPRESSAVG: 534700 886.86 -25.4091 -38.2569 -13.4914 325.987 -18.9456 -45.3414 -18.0418 -1192.39 ENERGY: 534700 6366.5234 12173.1223 5031.2175 240.7740 -113602.3638 1243.7225 0.5949 0.0000 35264.7745 -53281.6346 308.9680 -88546.4091 -53092.2843 308.7748 -12448.5003 -164.1958 455267.4040 5.4566 6.8178 SMD 534800 -11.7338 -12.6831 4.29797 0 0 -296.535 PRESSURE: 534800 -11595.3 137.235 83.3023 137.235 -11843 69.1913 65.2324 82.7967 -13207 GPRESSURE: 534800 957.313 -55.3016 410.441 53.6527 588.761 30.1038 279.903 172.042 -972.737 PRESSAVG: 534800 857.124 17.344 75.4717 17.344 415.013 57.3425 61.6839 68.0649 -1272.36 GPRESSAVG: 534800 846.741 18.4916 73.9912 25.5044 416.965 48.0133 63.7934 63.8877 -1277.33 ENERGY: 534800 6351.2305 12168.8100 5072.5469 260.5391 -113958.4520 1609.1225 1.4386 0.0000 35212.7051 -53282.0593 308.5118 -88494.7645 -53093.5730 308.3770 -12215.1207 191.1126 453676.2946 -0.0744 -4.5420 SMD 534900 -12.0918 -12.453 4.57031 0 0 -315.525 PRESSURE: 534900 -11310.3 -126.606 -605.454 -126.606 -11891.8 -37.7147 -613.804 -26.2596 -12894.1 GPRESSURE: 534900 1254.47 -139.46 -285.944 -180.612 465.877 141.367 -190.037 47.5776 -781.479 PRESSAVG: 534900 885.751 -46.7989 66.592 -46.7989 381.662 -35.9383 54.7538 -22.1074 -1196.71 GPRESSAVG: 534900 890.278 -35.8427 68.2425 -43.7987 373.747 -24.035 51.7799 -32.9212 -1197.61 ENERGY: 534900 6343.5175 12208.0012 5105.1539 255.1167 -113631.1703 1288.1937 0.8292 0.0000 35236.9058 -53193.4522 308.7239 -88430.3580 -53006.6685 308.6127 -12032.0726 312.9554 454026.4405 23.5685 22.1369 SMD 535000 -11.4853 -12.2185 4.32762 0 0 -298.733 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 535000 -10709.9 201.114 -219.38 201.114 -11918.1 22.8648 -223.357 22.8056 -13183.9 GPRESSURE: 535000 1309.88 101.904 -166.871 -6.21039 384.891 -89.0037 -256.154 80.9966 -1073.58 PRESSAVG: 535000 838.621 -135.551 -121.329 -135.551 269.271 -4.50851 -128.473 1.53761 -1121.39 GPRESSAVG: 535000 844.156 -134.068 -114.464 -136.276 268.134 -15.4943 -138.841 27.3182 -1114.02 TIMING: 535000 CPU: 12428.5, 0.0232498/step Wall: 12428.5, 0.0232498/step, 35.2945 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 535000 6358.9162 12261.3233 5142.8016 249.6889 -113786.5992 1387.4406 0.8156 0.0000 35230.5368 -53155.0762 308.6681 -88385.6130 -52963.9064 309.1568 -11937.2897 207.0631 454228.4268 -4.5005 -0.5755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 535000 WRITING COORDINATES TO DCD FILE AT STEP 535000 WRITING COORDINATES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART VELOCITIES SMD 535100 -11.0379 -12.0724 4.38858 0 0 -303.038 PRESSURE: 535100 -10479.3 -157.625 127.28 -157.625 -11821.4 225.473 119.061 227.859 -12944.5 GPRESSURE: 535100 1082.35 -63.1863 20.768 -135.009 254.243 -88.038 82.3124 -29.9979 -928.682 PRESSAVG: 535100 954.279 -110.78 28.9313 -110.78 216.872 -97.6012 21.712 -97.367 -1113.69 GPRESSAVG: 535100 949.935 -112.728 21.8704 -119.574 223.87 -99.6661 31.7088 -106.033 -1114.21 ENERGY: 535100 6327.0322 12260.4900 5113.7248 228.8319 -113685.5397 1345.7348 0.8372 0.0000 35396.4951 -53012.3938 310.1221 -88408.8889 -52821.0989 309.4368 -11748.3704 135.9705 454437.1876 19.1533 19.8656 SMD 535200 -11.3853 -11.8669 4.40656 0 0 -304.357 PRESSURE: 535200 -11124 -249.706 54.0799 -249.706 -11798.3 -116.385 46.0936 -116.777 -13879 GPRESSURE: 535200 827.577 -257.448 55.7307 -417.612 441.047 -133.136 27.5838 -123.257 -1413.45 PRESSAVG: 535200 800.47 -9.47005 -67.3444 -9.47005 342.064 114.379 -73.7254 114.384 -1205.97 GPRESSAVG: 535200 804.737 -21.0532 -66.2111 7.93374 345.084 110.531 -77.3265 127.906 -1202 ENERGY: 535200 6289.8847 12328.7920 5146.4306 259.5990 -113455.1999 1015.9617 1.4401 0.0000 35439.4221 -52973.6697 310.4982 -88413.0917 -52781.4328 309.7524 -12267.0876 -48.2752 454660.1565 -21.1463 -17.3935 SMD 535300 -11.6243 -11.9166 4.5261 0 0 -312.732 PRESSURE: 535300 -11712.5 3.61139 -152.141 3.61139 -12392.1 -375.332 -161.498 -373.675 -13429.3 GPRESSURE: 535300 526.449 103.749 -37.4006 -44.1305 111.406 -141.699 -135.614 -186.826 -1104.56 PRESSAVG: 535300 790.22 -7.43497 -12.05 -7.43497 334.125 61.909 -20.7537 64.2804 -1131.21 GPRESSAVG: 535300 792.35 0.336117 -14.5748 -15.1222 331.313 71.0172 -24.3578 59.5365 -1129.58 ENERGY: 535300 6443.6243 12210.7407 5093.4074 259.5782 -113324.0616 1005.4176 0.6769 0.0000 35230.2862 -53080.3303 308.6659 -88310.6165 -52900.3240 309.9711 -12511.2603 -155.5674 454810.1770 -2.2877 -1.9718 SMD 535400 -11.5635 -12.2549 4.58629 0 0 -316.984 PRESSURE: 535400 -11344.4 -196.91 -134.321 -196.91 -12120.6 -303.47 -132.954 -299.323 -13516.4 GPRESSURE: 535400 1003.96 -121.217 84.3306 -64.8266 438.569 -70.378 -48.7491 -89.1413 -1193.35 PRESSAVG: 535400 834.143 -107.045 -18.7594 -107.045 356.68 -72.3327 -20.4433 -72.1337 -1140.31 GPRESSAVG: 535400 836.729 -106.93 -19.1925 -102.511 354.839 -82.2664 -11.9242 -70.0876 -1146.67 ENERGY: 535400 6356.5231 12134.2975 5133.6784 251.2378 -113618.7141 1330.3456 0.5484 0.0000 35244.7856 -53167.2978 308.7929 -88412.0835 -52976.8218 309.1917 -12327.1220 83.0582 453735.2875 16.8382 14.9668 SMD 535500 -11.9683 -12.6898 4.11282 0 0 -284.156 PRESSURE: 535500 -11715.9 -126.503 -261.331 -126.503 -12133.3 50.3251 -263.805 59.2182 -13875.4 GPRESSURE: 535500 671.067 -68.4057 -6.37446 -160.355 667.455 -155.055 -8.21702 -20.8985 -1346.41 PRESSAVG: 535500 887.128 -154.898 -67.2511 -154.898 479.474 -41.4852 -70.9271 -37.3274 -1241.49 GPRESSAVG: 535500 875.477 -145.965 -65.6444 -160.736 479.912 -38.6413 -76.8781 -42.3254 -1244.99 ENERGY: 535500 6322.6104 12329.5096 5106.6926 229.2166 -113686.8896 1341.6001 0.9939 0.0000 35265.0284 -53091.2380 308.9702 -88356.2664 -52905.2724 309.2813 -12574.8484 -2.6282 453459.4440 41.7028 36.7981 SMD 535600 -12.4833 -12.82 4.19626 0 0 -290.024 PRESSURE: 535600 -11523.2 -783.722 -236.244 -783.722 -11712.1 522.752 -236.108 530.381 -13302.9 GPRESSURE: 535600 783.148 -450.866 -240.397 -505.535 616.582 183.771 -117.518 258.077 -1128.01 PRESSAVG: 535600 728.8 -115.131 -84.5573 -115.131 463.787 -0.66532 -85.3837 8.61858 -1230.48 GPRESSAVG: 535600 725.24 -122.639 -94.4719 -106.312 460.084 11.5768 -81.6457 -6.09348 -1239.76 ENERGY: 535600 6352.9963 12283.3153 5108.2135 248.0617 -113408.0046 1310.6944 0.8722 0.0000 34960.7604 -53143.0910 306.3044 -88103.8514 -52967.3607 309.0491 -12179.4038 90.5733 454719.3340 -12.6298 -18.1460 SMD 535700 -12.0743 -12.9415 4.17705 0 0 -288.758 PRESSURE: 535700 -11557.6 -39.462 -125.611 -39.462 -11408.8 382.389 -124.517 387.9 -13747.2 GPRESSURE: 535700 863.375 110.854 -101.978 79.1258 673.484 118.306 20.6001 167.504 -1443.52 PRESSAVG: 535700 739.113 -96.8838 -97.2385 -96.8838 505.382 83.0455 -93.377 91.1686 -1246.75 GPRESSAVG: 535700 744.703 -98.9969 -91.5088 -107.956 497.64 79.5064 -86.3582 102.36 -1235.72 ENERGY: 535700 6484.6117 12221.0597 5112.6406 257.1195 -113496.3081 1232.2014 0.5416 0.0000 35070.3772 -53117.7564 307.2648 -88188.1336 -52940.5334 308.7006 -12237.8823 31.1141 453778.6137 -0.7531 2.2086 SMD 535800 -12.2461 -12.9666 4.79824 0 0 -331.988 PRESSURE: 535800 -11469.9 -240.072 43.6012 -240.072 -11722.8 362.411 40.2842 360.956 -13165.8 GPRESSURE: 535800 512.654 -153.413 265.477 -114.852 643.613 137.833 126.802 187.4 -1248.37 PRESSAVG: 535800 769.996 -131.999 -54.9413 -131.999 400.029 47.745 -53.6813 46.8266 -1236.83 GPRESSAVG: 535800 773.951 -137.13 -54.9447 -132.47 406.135 45.4474 -55.8595 49.9524 -1237.06 ENERGY: 535800 6371.2713 12217.4190 5101.8710 250.6503 -113253.2582 985.9653 0.8272 0.0000 35223.5755 -53101.6787 308.6071 -88325.2542 -52921.7409 309.0847 -12119.4957 -30.7005 454547.6448 -22.2692 -18.9915 SMD 535900 -12.7203 -12.4201 4.86876 0 0 -336.957 PRESSURE: 535900 -11491.3 -146.256 29.5468 -146.256 -11868.6 -14.6635 25.3671 -22.6808 -12721.5 GPRESSURE: 535900 610.37 -138.64 116.363 -90.8766 468.831 5.15554 -29.9204 -196.187 -1028.62 PRESSAVG: 535900 618.584 -148.936 -7.15114 -148.936 534.408 -18.8371 -14.0261 -22.2886 -997.157 GPRESSAVG: 535900 615.191 -142.463 -5.76388 -154.283 539.492 -22.8962 -15.9016 -20.8662 -1007.86 ENERGY: 535900 6427.5935 12270.4315 5086.7663 247.1096 -113610.3953 1182.6794 1.5111 0.0000 35262.7558 -53131.5481 308.9503 -88394.3039 -52950.3998 309.5094 -12027.1513 16.8601 455601.8392 51.9449 48.9396 SMD 536000 -12.8377 -12.2888 5.16886 0 0 -357.876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 536000 -11492.8 -36.4942 -473.362 -36.4942 -11635.4 159.745 -468.613 158.024 -13416.3 GPRESSURE: 536000 636.267 106.063 -212.021 -21.4331 715.278 -124.091 -319.963 -318.443 -1325.04 PRESSAVG: 536000 654.473 -80.155 25.3224 -80.155 484.366 -120.925 25.5906 -127.685 -1222.91 GPRESSAVG: 536000 659.587 -82.0971 33.034 -83.7651 486.386 -123.086 17.0508 -128.361 -1208.77 TIMING: 536000 CPU: 12451.7, 0.0232433/step Wall: 12451.7, 0.0232433/step, 35.2781 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 536000 6422.4334 12167.3963 5083.7138 238.7703 -113895.8066 1349.7095 1.4211 0.0000 35475.4881 -53156.8740 310.8142 -88632.3621 -52970.5649 309.5239 -12181.4952 8.8336 454799.2468 -28.0228 -20.9338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 536000 WRITING COORDINATES TO DCD FILE AT STEP 536000 WRITING COORDINATES TO RESTART FILE AT STEP 536000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 536000 FINISHED WRITING RESTART VELOCITIES SMD 536100 -12.8579 -12.4683 4.92124 0 0 -340.741 PRESSURE: 536100 -11848.4 -12.5561 -449.003 -12.5561 -11407.5 -276.434 -433.303 -273.478 -12857.4 GPRESSURE: 536100 714.12 -226.317 -219.579 -196.878 824.944 -232.726 -360.612 -190.174 -896.283 PRESSAVG: 536100 630.596 -108.094 -75.0143 -108.094 467.972 -69.7121 -62.7311 -67.7302 -1133.52 GPRESSAVG: 536100 630.166 -105.571 -76.8714 -96.2188 466.268 -69.1056 -54.6353 -76.3176 -1131.62 ENERGY: 536100 6404.3249 12185.0137 5065.2468 261.4090 -113649.6271 1381.5012 3.0023 0.0000 35111.9366 -53237.1926 307.6290 -88349.1291 -53050.6022 309.2148 -12037.7639 214.2603 454832.9396 -11.6501 -11.7293 SMD 536200 -12.729 -12.5733 4.65408 0 0 -322.249 PRESSURE: 536200 -12195.4 -15.3585 -47.2113 -15.3585 -12080.7 -92.1191 -28.3372 -91.8595 -13297.1 GPRESSURE: 536200 163.845 -118.741 -47.757 -44.0956 101.291 80.1432 152.79 49.6199 -1246.9 PRESSAVG: 536200 689.34 -64.7934 16.7191 -64.7934 499.518 -30.3601 37.6415 -28.5521 -1172.99 GPRESSAVG: 536200 689.491 -63.9226 10.4145 -61.6535 498.733 -26.4867 31.1069 -19.922 -1184.37 ENERGY: 536200 6341.4006 12211.4768 5050.0138 246.9704 -113445.0240 1139.2696 3.5280 0.0000 35181.3433 -53271.0214 308.2370 -88452.3647 -53083.1430 308.5040 -12524.4005 -327.2551 455742.8536 5.2888 1.2837 LDB: ============= START OF LOAD BALANCING ============== 12500.8 LDB: ============== END OF LOAD BALANCING =============== 12500.8 SMD 536300 -12.4921 -13.1812 4.6068 0 0 -319.034 PRESSURE: 536300 -11111.6 -338.418 -39.2463 -338.418 -11829.7 -125.701 -30.1512 -134.993 -14181.5 GPRESSURE: 536300 978.863 -153.463 111.451 -222.36 177.199 -170.844 -47.397 -67.1237 -1821.09 PRESSAVG: 536300 689.196 -113.139 53.337 -113.139 544.341 -69.1803 65.7879 -74.6894 -1172.33 GPRESSAVG: 536300 693.092 -110.145 52.6077 -113.832 537.531 -70.9574 73.0489 -75.9382 -1175.92 ENERGY: 536300 6427.8101 12220.9009 5079.3928 256.8556 -113723.3865 1209.5676 1.4374 0.0000 35204.5215 -53322.9008 308.4401 -88527.4222 -53141.8617 308.0765 -12374.2532 -221.6772 455006.6363 20.4042 18.2353 LDB: ============= START OF LOAD BALANCING ============== 12503.1 LDB: TIME 12503.1 LOAD: AVG 1.53511 MAX 1.5861 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25345 LDB: TIME 12503.1 LOAD: AVG 1.53511 MAX 1.5861 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25345 LDB: ============== END OF LOAD BALANCING =============== 12503.1 SMD 536400 -12.1429 -12.7543 4.30048 0 0 -297.82 PRESSURE: 536400 -11276.9 15.9559 -64.8184 15.9559 -11756 -278.009 -52.6944 -287.592 -13798.5 GPRESSURE: 536400 909.354 -135.374 -191.433 -123.487 717.734 -124.166 48.1813 15.8326 -1203.59 PRESSAVG: 536400 827.82 -160.851 16.8643 -160.851 505.542 -117.154 26.4473 -127.124 -1295.42 GPRESSAVG: 536400 817.227 -167.424 22.6023 -166.308 514.94 -114.232 24.8983 -126.434 -1280.52 ENERGY: 536400 6418.6633 12292.1850 5093.5094 242.3416 -113624.2948 1181.0859 2.3897 0.0000 35174.6920 -53219.4279 308.1788 -88394.1199 -53040.1801 308.9632 -12277.1459 141.1656 454795.5891 12.6468 17.2162 SMD 536500 -12.2272 -12.0797 4.33996 0 0 -300.633 PRESSURE: 536500 -11886.7 -244.599 -242.076 -244.599 -11904.7 -149.208 -227.093 -163.717 -13945.8 GPRESSURE: 536500 340.598 -190.269 104.795 -78.9189 272.125 132.248 -22.6256 -27.8158 -1489.73 PRESSAVG: 536500 729.596 -138.306 -101.743 -138.306 421.248 -157.427 -87.0363 -167.989 -1143.69 GPRESSAVG: 536500 729.413 -134.579 -101.169 -132.219 414.941 -157.111 -88.6608 -168.626 -1145.41 ENERGY: 536500 6307.1200 12324.4952 5037.8189 238.7362 -113751.2058 1310.5892 2.0640 0.0000 35332.5317 -53197.8506 309.5617 -88530.3823 -53012.1665 308.2636 -12579.0764 -292.3344 455732.4457 2.3857 -0.3511 SMD 536600 -12.2991 -12.1404 5.01015 0 0 -347.266 PRESSURE: 536600 -11493.9 -32.456 -524.202 -32.456 -12068.3 -124.896 -506.717 -139.64 -13212.7 GPRESSURE: 536600 731.805 -161.782 -226.211 -144.078 249.031 -10.6056 -241.367 120.91 -1091.91 PRESSAVG: 536600 835.561 -74.2969 -46.4224 -74.2969 338.822 -106.847 -32.9744 -121.611 -1162.29 GPRESSAVG: 536600 835.516 -74.1675 -53.9831 -74.7372 347.523 -107.759 -25.5891 -125.705 -1162.86 ENERGY: 536600 6420.6407 12193.9717 5050.5383 247.2661 -113282.3582 1190.5106 2.1717 0.0000 35041.6418 -53135.6174 307.0131 -88177.2592 -52958.0889 308.4627 -12258.3008 -37.0254 455814.2455 4.0297 6.7254 SMD 536700 -12.6148 -12.5855 4.7092 0 0 -326.426 PRESSURE: 536700 -11818.8 -156.395 16.2632 -156.395 -11957.3 -65.7412 29.8603 -84.1739 -13573.2 GPRESSURE: 536700 467.663 -127.565 88.9975 -46.2495 303.73 -56.375 -48.9003 -22.9832 -1455.54 PRESSAVG: 536700 850.783 -96.0701 -130.662 -96.0701 340.985 -96.9114 -116.986 -114.787 -1203.33 GPRESSAVG: 536700 851.176 -96.9776 -124.22 -100.225 344.079 -102.761 -126.166 -121.665 -1205.19 ENERGY: 536700 6411.1461 12407.0572 5024.5362 263.0330 -113331.4186 1092.9794 1.3623 0.0000 35129.4540 -53001.8505 307.7824 -88131.3045 -52817.1467 308.8833 -12449.7482 -228.0484 455878.2864 -3.8530 -3.3110 SMD 536800 -12.408 -13.1581 4.59749 0 0 -318.735 PRESSURE: 536800 -11539.3 -347.649 -215.825 -347.649 -11820.3 -139.986 -209.453 -146.367 -13679.3 GPRESSURE: 536800 1049.2 -85.1793 -282.244 -92.1348 760.523 -132.62 26.7352 -211.084 -1419.4 PRESSAVG: 536800 731.674 -30.2951 -82.7519 -30.2951 399.4 -15.1843 -72.2464 -28.5506 -1221.55 GPRESSAVG: 536800 735.133 -32.5957 -97.6058 -25.4914 390.672 -8.22221 -61.9837 -24.465 -1225.12 ENERGY: 536800 6366.2684 12151.5373 5067.8684 251.9914 -113592.3152 1373.6199 1.8559 0.0000 35435.6382 -52943.5357 310.4650 -88379.1739 -52747.9756 309.4533 -12346.2936 130.1071 456188.2040 -30.1579 -33.1031 SMD 536900 -12.4267 -13.2191 4.46966 0 0 -309.922 PRESSURE: 536900 -10908.9 -433.181 -178.483 -433.181 -11881.4 323.542 -171.471 309.835 -13154.1 GPRESSURE: 536900 1118.68 -145.034 99.9276 -5.81693 759.297 97.0007 -182.186 114.585 -1132.56 PRESSAVG: 536900 804.91 -135.15 -51.937 -135.15 463.579 -4.76956 -45.9448 -12.7991 -1220.7 GPRESSAVG: 536900 793.231 -127.922 -35.1322 -137.147 469.262 -15.0401 -50.1531 -15.3169 -1225.95 ENERGY: 536900 6421.8624 12319.8348 5099.2661 255.4968 -113378.9605 1176.7305 2.7442 0.0000 35239.9164 -52863.1094 308.7502 -88103.0258 -52674.4223 310.0276 -11981.4924 248.4730 455818.4562 15.9314 12.1800 SMD 537000 -12.6006 -13.2692 4.30258 0 0 -298.383 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 537000 -11862.6 -20.473 71.182 -20.473 -12061 48.2369 70.8581 35.6244 -12915.8 GPRESSURE: 537000 339.561 41.2841 80.0322 49.6961 153.411 -51.3565 -7.22588 -69.2667 -1141.34 PRESSAVG: 537000 731.258 -88.5082 -16.5533 -88.5082 450.97 41.0278 -14.7676 28.5076 -1226.23 GPRESSAVG: 537000 728.443 -86.5384 -24.3633 -94.3541 448.551 51.0327 -10.6852 24.5046 -1220.92 TIMING: 537000 CPU: 12475.1, 0.0233919/step Wall: 12475.1, 0.0233919/step, 35.4973 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 537000 6385.5067 12347.5149 5086.9100 248.6624 -113270.6388 1113.3471 1.3511 0.0000 35314.7013 -52772.6453 309.4054 -88087.3466 -52585.8394 309.7470 -12279.7768 -216.1227 455832.1715 -14.6682 -14.6436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 537000 WRITING COORDINATES TO DCD FILE AT STEP 537000 WRITING COORDINATES TO RESTART FILE AT STEP 537000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 537000 FINISHED WRITING RESTART VELOCITIES SMD 537100 -12.1285 -12.9457 4.36135 0 0 -302.536 PRESSURE: 537100 -11681.8 108.883 -228.869 108.883 -11227.1 391.471 -224.677 384.348 -12784.5 GPRESSURE: 537100 682.886 -83.9094 -62.7704 109.1 1071.08 132.545 -197.685 146.175 -630.458 PRESSAVG: 537100 758.468 1.38945 -81.5759 1.38945 518.947 14.3897 -80.0146 3.21936 -1213.25 GPRESSAVG: 537100 770.419 -6.70928 -78.0794 6.49714 516.256 3.72227 -79.3184 19.6762 -1208.28 ENERGY: 537100 6404.3553 12209.1271 5095.0256 256.0610 -113795.8243 1490.7001 0.6278 0.0000 35551.3127 -52788.6145 311.4785 -88339.9273 -52607.9454 310.6799 -11897.8232 374.5033 453916.0193 21.3886 26.1313 SMD 537200 -11.7272 -12.6654 4.81321 0 0 -334 PRESSURE: 537200 -11466.6 -365.112 -442.355 -365.112 -11508.8 329.966 -435.956 313.834 -13548.9 GPRESSURE: 537200 544.877 -237.475 4.3408 -338.59 392.763 229.485 92.9726 122.459 -1703.3 PRESSAVG: 537200 834.615 2.1321 -96.7902 2.1321 415.663 64.3285 -90.8257 54.6504 -1143.25 GPRESSAVG: 537200 838.733 -12.8662 -97.5999 16.5271 410.058 66.4881 -83.8846 38.2028 -1145.59 ENERGY: 537200 6370.7076 12263.0078 5115.8002 264.6317 -113247.0442 987.9043 2.2503 0.0000 35407.8929 -52834.8493 310.2219 -88242.7422 -52645.8887 310.2114 -12174.7759 -255.2206 455426.9841 35.6745 34.3998 SMD 537300 -11.731 -12.0601 4.48275 0 0 -311.11 PRESSURE: 537300 -11289.9 -28.2345 -108.78 -28.2345 -11287.4 -242.723 -104.307 -263.295 -13680.4 GPRESSURE: 537300 975.216 -215.637 -8.52363 -59.9666 772.917 -171.507 3.39602 -239.39 -1498.57 PRESSAVG: 537300 804.658 -56.7943 -13.8558 -56.7943 491.714 37.6902 -12.0823 18.521 -1326.94 GPRESSAVG: 537300 806.43 -30.2946 -6.6045 -72.6623 501.342 46.257 -15.9926 26.1536 -1327.33 ENERGY: 537300 6426.3805 12277.7401 5071.2326 236.1227 -113427.4400 1210.0405 1.4102 0.0000 35265.6382 -52938.8753 308.9756 -88204.5135 -52754.2848 309.4426 -12085.9090 83.1882 454430.1340 -10.1891 -6.5198 SMD 537400 -11.9099 -12.2031 4.6918 0 0 -325.703 PRESSURE: 537400 -11453.3 22.7168 109.582 22.7168 -12498.5 52.6131 115.528 38.2659 -13342.9 GPRESSURE: 537400 675.621 115.346 -13.0769 55.7207 -17.2977 -236.078 113.623 19.5727 -1375.4 PRESSAVG: 537400 883.983 27.6027 -26.643 27.6027 507.628 -60.7111 -21.9186 -80.8138 -1350.21 GPRESSAVG: 537400 884.263 20.5643 -34.4907 29.7924 512.027 -53.362 -35.9766 -75.736 -1351.61 ENERGY: 537400 6408.1820 12267.0913 5119.0382 248.2828 -113249.1823 988.6632 0.8729 0.0000 35244.2820 -52972.7699 308.7885 -88217.0519 -52783.4585 309.1839 -12431.5629 -239.0244 455647.6357 13.8011 14.8927 SMD 537500 -11.9782 -12.599 4.76877 0 0 -331.121 PRESSURE: 537500 -11082.1 -149.672 51.0006 -149.672 -11598.8 -157.366 55.885 -169.927 -13447.5 GPRESSURE: 537500 860.203 55.9366 105.214 17.1569 398.752 -94.1331 -0.612634 -82.029 -1130.47 PRESSAVG: 537500 768.233 25.8374 56.6021 25.8374 420.908 63.4907 62.8938 49.066 -1200.53 GPRESSAVG: 537500 764.862 25.324 61.6005 25.089 408.514 56.3457 65.0362 42.3347 -1193.34 ENERGY: 537500 6348.8582 12277.1798 5061.2161 256.1359 -113317.1688 1235.7618 0.9055 0.0000 35088.3968 -53048.7147 307.4227 -88137.1115 -52866.3609 308.5904 -12042.8039 42.8282 455713.2650 -3.7957 -6.6541 SMD 537600 -12.2209 -12.6068 5.04873 0 0 -350.642 PRESSURE: 537600 -11204.4 10.6356 -270.267 10.6356 -11429.1 -248.916 -266.952 -252.53 -13757.8 GPRESSURE: 537600 1136.15 1.47138 -178.261 57.8679 558.849 -189.192 -38.3167 -56.1222 -1303.37 PRESSAVG: 537600 761.94 -18.0662 15.6687 -18.0662 458.312 -57.2338 18.3372 -65.8437 -1239.32 GPRESSAVG: 537600 759.955 -18.1268 20.8903 -16.2342 467.189 -53.5411 16.7863 -67.5345 -1242.55 ENERGY: 537600 6392.9770 12146.5562 5082.9520 253.1763 -113687.0876 1349.0404 0.6762 0.0000 35320.9527 -53140.7569 309.4602 -88461.7096 -52952.9953 308.6394 -12130.4367 130.5451 455663.6456 -6.3566 -5.1360 SMD 537700 -11.986 -12.5611 4.50604 0 0 -313.006 PRESSURE: 537700 -11894.4 -68.237 -75.5097 -68.237 -11090.6 -52.9211 -72.8479 -43.1515 -13143.9 GPRESSURE: 537700 665.591 -113.408 -16.2247 -57.9662 670.053 -14.9234 -28.6366 -40.0167 -1027.33 PRESSAVG: 537700 724.802 33.3775 -69.5805 33.3775 542.229 -2.44271 -63.5242 -0.419408 -1295.7 GPRESSAVG: 537700 729.438 40.6647 -76.034 28.8527 525.579 -8.83852 -51.842 7.43452 -1293.79 ENERGY: 537700 6358.5365 12368.9504 5133.3642 252.9724 -113524.4711 1250.8281 0.3470 0.0000 35074.3930 -53085.0796 307.3000 -88159.4726 -52898.5181 308.4572 -12042.9830 102.7726 456077.1623 -9.5567 -12.9233 SMD 537800 -11.811 -12.775 4.31753 0 0 -299.977 PRESSURE: 537800 -11291.6 -113.738 -516.34 -113.738 -11700.9 265.68 -519.437 269.831 -13404.7 GPRESSURE: 537800 732.533 -143.338 -186.824 -53.9553 261.875 159.05 -233.978 181.542 -1170.31 PRESSAVG: 537800 671.809 14.8057 -110.736 14.8057 446.776 75.7003 -112.619 81.6119 -1140.63 GPRESSAVG: 537800 673.228 15.3121 -120.392 12.9917 452.963 68.7045 -113.151 73.8467 -1146.26 ENERGY: 537800 6403.7658 12266.1573 5106.0672 253.9731 -113432.5959 1188.6574 1.0470 0.0000 35154.1131 -53058.8151 307.9985 -88212.9282 -52879.7418 308.5207 -12132.3881 -58.6330 456083.9332 -7.3482 -6.6898 SMD 537900 -12.2952 -12.697 4.26036 0 0 -296.075 PRESSURE: 537900 -11396.9 93.3799 -370.763 93.3799 -11522.2 57.8786 -376.581 67.565 -13492.6 GPRESSURE: 537900 1203.24 -19.0715 -84.1022 87.8085 677.734 185.609 -125.304 -47.0978 -1111.94 PRESSAVG: 537900 833.315 -12.8496 -218.404 -12.8496 483.313 44.0849 -221.029 50.9337 -1336.59 GPRESSAVG: 537900 835.568 -27.4633 -207.69 1.09806 487.792 46.1024 -221.957 57.7644 -1335.33 ENERGY: 537900 6404.2940 12324.8652 5057.0062 276.7140 -114093.8921 1646.0174 0.5185 0.0000 35271.2116 -53113.2652 309.0244 -88384.4768 -52927.2254 309.1956 -12137.2435 256.3440 454682.3242 -6.6532 -3.9900 SMD 538000 -12.3155 -12.7562 4.05696 0 0 -282.013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 538000 -11802 -67.7008 -108.334 -67.7008 -11283.1 107.714 -114.339 106.139 -13541.4 GPRESSURE: 538000 839.209 -47.7996 -21.6426 7.17667 993.055 42.9003 -85.2769 63.7377 -1040.32 PRESSAVG: 538000 652.412 18.3101 -104.764 18.3101 508.507 49.3989 -108.922 51.0049 -1179.41 GPRESSAVG: 538000 651.82 24.8133 -99.3339 -1.23979 505.879 47.5044 -115.341 46.048 -1170.89 TIMING: 538000 CPU: 12498.5, 0.0233819/step Wall: 12498.5, 0.0233819/step, 35.4756 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 538000 6436.6204 12267.4206 5112.3338 252.3340 -113616.2700 1358.2321 0.4150 0.0000 35107.0461 -53081.8680 307.5861 -88188.9141 -52900.0613 309.0459 -12208.8096 263.9803 455771.4373 -6.1652 -4.3970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 538000 WRITING COORDINATES TO DCD FILE AT STEP 538000 WRITING COORDINATES TO RESTART FILE AT STEP 538000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 538000 FINISHED WRITING RESTART VELOCITIES SMD 538100 -11.9139 -12.7747 4.27462 0 0 -297.205 PRESSURE: 538100 -12066.9 69.6666 95.1431 69.6666 -12457.9 205.319 93.0634 205.62 -13874 GPRESSURE: 538100 230.452 66.3853 63.1671 121.758 -15.5574 169.726 79.279 85.4475 -1628.93 PRESSAVG: 538100 681.205 -45.9298 -121.73 -45.9298 513.47 -44.5647 -126.095 -45.1664 -1203.81 GPRESSAVG: 538100 675.85 -42.0509 -122.287 -36.6929 508.621 -38.0809 -124.869 -47.216 -1207.61 ENERGY: 538100 6462.2092 12361.3107 5085.2485 267.1070 -113391.5882 1118.4564 0.9768 0.0000 34989.1778 -53107.1017 306.5534 -88096.2795 -52921.5313 308.8625 -12799.6156 -471.3454 455994.6547 -3.0463 -7.7114 SMD 538200 -11.7806 -12.8704 4.43552 0 0 -308.453 PRESSURE: 538200 -12171.4 -285.039 41.0362 -285.039 -12139.2 318.721 38.7632 318.222 -13415.4 GPRESSURE: 538200 448.072 -189.226 -38.2275 -135.088 388.922 267.844 81.1524 109.164 -1236.01 PRESSAVG: 538200 719.226 -133.732 -1.2959 -133.732 518.205 49.5973 -3.77186 50.7448 -1292.51 GPRESSAVG: 538200 716.297 -140.476 -7.93508 -132.794 528.268 40.571 -2.31902 54.9951 -1304.46 ENERGY: 538200 6408.3124 12277.6882 5071.8363 266.9942 -113602.1814 1175.3003 1.7648 0.0000 35308.1648 -53092.1204 309.3482 -88400.2852 -52902.4144 309.2343 -12575.3319 -133.0050 455457.1977 -18.3613 -19.9640 SMD 538300 -11.9726 -12.9434 4.57801 0 0 -318.423 PRESSURE: 538300 -11568 -198.909 -56.7637 -198.909 -12120.1 -9.61329 -63.6346 -2.1064 -13055.8 GPRESSURE: 538300 671.42 -162.373 -17.7805 -152.421 178.362 158.269 -157.096 172.502 -877.604 PRESSAVG: 538300 729.343 -149.59 -39.7178 -149.59 350.149 63.3116 -43.5997 67.8859 -1128.49 GPRESSAVG: 538300 729.248 -145.989 -35.7868 -149.255 351.772 70.0624 -44.9964 68.3306 -1126.98 ENERGY: 538300 6490.8950 12201.8603 5138.1065 244.8714 -113850.9679 1500.4772 1.9696 0.0000 35222.1301 -53050.6580 308.5944 -88272.7880 -52866.6684 309.1550 -12247.9828 -9.2742 455872.4164 -16.3321 -15.3204 SMD 538400 -11.6163 -13.2017 4.58206 0 0 -318.774 PRESSURE: 538400 -11145.2 -9.74904 -339.329 -9.74904 -11323 127.429 -348.107 137.805 -13093.4 GPRESSURE: 538400 1099.8 106.972 -165.675 -105.148 878.215 113.033 -254.922 139.828 -986.405 PRESSAVG: 538400 730.571 -73.4313 -81.4585 -73.4313 461.402 27.6852 -89.047 38.3963 -1205.35 GPRESSAVG: 538400 727.879 -80.1248 -83.2766 -75.9558 452.111 32.6389 -97.7155 28.8544 -1202.56 ENERGY: 538400 6436.1990 12290.7057 5052.4047 245.3814 -113649.7624 1377.8974 1.9224 0.0000 35192.5311 -53052.7206 308.3351 -88245.2517 -52870.8303 309.4730 -11853.8617 330.5362 455700.0554 -4.4577 -7.5246 SMD 538500 -12.0149 -12.8334 4.79546 0 0 -333.67 PRESSURE: 538500 -11425.5 -407.324 -76.5475 -407.324 -11360.4 269.228 -86.8591 281.53 -12774.9 GPRESSURE: 538500 704.407 -118.555 -235.768 -396.095 863.417 304.558 -2.77605 208.471 -979.303 PRESSAVG: 538500 695.835 -182.702 54.7977 -182.702 442.506 117.167 45.1965 127.076 -1177.46 GPRESSAVG: 538500 711.254 -175.697 56.725 -181.275 439.25 114.19 58.3431 136.739 -1173.02 ENERGY: 538500 6402.5686 12241.3296 5084.0935 261.7939 -113646.7673 1244.1345 3.1425 0.0000 35347.0541 -53062.6507 309.6889 -88409.7048 -52875.6794 309.7709 -11853.6031 196.1737 455287.7906 -13.0399 -7.5035 SMD 538600 -11.8464 -12.5991 4.7615 0 0 -331.38 PRESSURE: 538600 -11413 -199.803 -129.708 -199.803 -11431.7 24.1849 -128.871 37.8286 -12690 GPRESSURE: 538600 591.911 -256.894 -91.8333 -228.535 816.154 9.7843 -264.927 250.068 -761.118 PRESSAVG: 538600 743.015 -177.453 -66.7739 -177.453 492.527 -61.4551 -70.605 -48.3029 -1160.14 GPRESSAVG: 538600 734.4 -191.023 -69.267 -173.098 502.407 -59.92 -72.1182 -51.9766 -1157.84 ENERGY: 538600 6329.2831 12152.8474 5049.2395 252.9202 -113701.6901 1444.5561 2.2107 0.0000 35398.5852 -53072.0479 310.1404 -88470.6331 -52880.4310 309.5892 -11844.9009 215.6488 456145.6478 25.1338 26.3235 SMD 538700 -11.8083 -12.0956 4.68322 0 0 -326.011 PRESSURE: 538700 -11441.4 -318.125 -389.53 -318.125 -12316.8 118.903 -393.659 131.241 -13390.7 GPRESSURE: 538700 654.342 -287.832 -329.624 -428.063 320.135 268.542 -157.082 347.617 -1331.92 PRESSAVG: 538700 577.991 -140.241 -35.0724 -140.241 507.148 -11.6742 -36.9077 -0.858968 -1105.52 GPRESSAVG: 538700 576.135 -129.669 -30.4085 -141.478 505.487 -11.4858 -55.4358 -1.97611 -1107.62 ENERGY: 538700 6421.4974 12282.6269 5146.3837 255.4811 -113517.9082 1239.5748 1.2259 0.0000 35049.1990 -53121.9194 307.0793 -88171.1184 -52932.0647 308.8910 -12382.9559 -119.1460 456224.1235 -6.7930 -8.6646 SMD 538800 -12.0839 -12.5227 4.45232 0 0 -310.037 PRESSURE: 538800 -11280.8 -560.228 239.845 -560.228 -11998.1 -175.822 233.411 -166.146 -13301.1 GPRESSURE: 538800 1022.02 -308.387 131.315 -498.959 504.096 -91.1172 26.6375 -140.479 -944.394 PRESSAVG: 538800 767.884 -280.178 -23.2001 -280.178 453.447 -102.345 -27.8465 -91.666 -1171.52 GPRESSAVG: 538800 762.55 -280.672 -33.9818 -267.086 452.67 -99.3821 -11.1315 -95.0206 -1165.73 ENERGY: 538800 6418.2302 12169.7279 5114.4892 260.7646 -113536.3233 1260.1363 1.1628 0.0000 35203.5549 -53108.2575 308.4317 -88311.8124 -52924.3697 308.8330 -12193.3613 193.9074 455206.3865 16.6024 16.4950 SMD 538900 -12.0383 -12.9956 4.42956 0 0 -308.526 PRESSURE: 538900 -12337 61.4478 225.499 61.4478 -11784.8 50.4235 228.928 60.678 -13365.3 GPRESSURE: 538900 -75.8489 -96.3835 -73.9982 -33.2876 367.619 138.885 117.075 267.644 -1339.62 PRESSAVG: 538900 715.02 -195.089 -47.1511 -195.089 468.043 44.7285 -47.0925 54.4547 -1159.73 GPRESSAVG: 538900 716.879 -189.331 -46.1917 -210.667 458.694 32.8123 -50.419 58.7144 -1159.93 ENERGY: 538900 6442.6759 12293.2320 5083.6534 266.3744 -113121.4324 885.5395 1.1378 0.0000 35115.7759 -53033.0436 307.6626 -88148.8195 -52847.5979 309.4271 -12495.6859 -349.2847 457299.5450 7.7791 5.2135 SMD 539000 -12.126 -12.6871 4.37261 0 0 -304.638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 539000 -12013.3 -203.8 105.817 -203.8 -11964.3 277.888 113.215 284.196 -12882 GPRESSURE: 539000 387.508 -85.7035 -35.2593 -157.974 405.251 273.02 163.58 197.516 -787.579 PRESSAVG: 539000 675.864 -125.933 -55.8265 -125.933 490.585 54.0454 -53.3275 66.5193 -1156.29 GPRESSAVG: 539000 678.459 -129.167 -52.4112 -119.376 503.289 58.746 -54.4301 70.7063 -1169.01 TIMING: 539000 CPU: 12522, 0.0234606/step Wall: 12522, 0.0234606/step, 35.5884 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 539000 6435.5721 12244.5864 5108.5874 244.0973 -113588.8924 1276.1012 1.4008 0.0000 35348.8965 -52929.6507 309.7050 -88278.5472 -52742.5247 308.7643 -12286.5505 1.7267 456598.8000 3.3849 4.2444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 539000 WRITING COORDINATES TO DCD FILE AT STEP 539000 WRITING COORDINATES TO RESTART FILE AT STEP 539000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 539000 FINISHED WRITING RESTART VELOCITIES SMD 539100 -12.2201 -13.1148 4.43648 0 0 -309.145 PRESSURE: 539100 -11576.6 -358.883 -47.9499 -358.883 -11944.5 -362.821 -36.8878 -359.452 -13196.7 GPRESSURE: 539100 409.09 -110.108 78.9809 -410.947 -13.1458 -249.177 -41.937 -171.094 -1140.2 PRESSAVG: 539100 718.755 -174.422 -38.9136 -174.422 505.946 85.8569 -31.1147 88.446 -1145.96 GPRESSAVG: 539100 718.009 -168.86 -43.9072 -175.71 501.37 74.4298 -27.4434 88.1722 -1137.84 ENERGY: 539100 6360.1714 12229.0856 5115.2802 246.4384 -113200.0347 1034.8544 1.4706 0.0000 35276.9322 -52935.8020 309.0745 -88212.7342 -52744.0179 309.4006 -12239.2681 -248.0843 456325.4985 26.2471 27.1808 SMD 539200 -11.9062 -12.7254 4.70744 0 0 -328.041 PRESSURE: 539200 -11041 -409.146 -98.0458 -409.146 -11576.8 46.9417 -103.414 59.6935 -12681.3 GPRESSURE: 539200 958.843 -334.179 -60.2627 -335.674 589.383 174.479 -5.96443 84.538 -563.452 PRESSAVG: 539200 667.781 -73.0388 -148.409 -73.0388 376.627 90.4869 -144.186 97.4207 -1191.93 GPRESSAVG: 539200 664.802 -71.6004 -151.741 -70.3784 379.75 103.384 -139.74 93.3029 -1190.5 ENERGY: 539200 6350.5206 12227.3877 5066.6729 258.7466 -113505.9758 1389.2437 1.2666 0.0000 35200.4623 -53011.6754 308.4046 -88212.1376 -52823.6530 308.7249 -11766.3634 328.2578 455694.5152 -49.1744 -48.6499 SMD 539300 -11.6375 -12.65 4.51228 0 0 -314.551 PRESSURE: 539300 -11284.5 -317.077 -424.18 -317.077 -11707.6 -0.892561 -425.859 21.478 -13328.7 GPRESSURE: 539300 1173.88 -352.933 -147.393 -455.267 715.782 37.3417 -394.794 86.625 -916.344 PRESSAVG: 539300 829.385 -166.111 -65.7763 -166.111 371.358 -29.526 -69.8392 -9.68907 -1154.54 GPRESSAVG: 539300 828.152 -174.122 -57.7048 -178.138 374.743 -26.5754 -71.6763 -12.6039 -1146.11 ENERGY: 539300 6368.5199 12178.4539 5091.4688 239.3968 -113630.4978 1331.5118 1.5225 0.0000 35257.1632 -53162.4608 308.9013 -88419.6241 -52976.5855 308.0316 -12106.9411 324.4398 454400.2086 15.4022 18.9278 SMD 539400 -11.9556 -12.5055 4.70159 0 0 -327.774 PRESSURE: 539400 -11478.3 52.4465 97.8322 52.4465 -12092.2 -228.016 89.3446 -214.047 -13791.8 GPRESSURE: 539400 832.174 1.29717 261.325 -79.3083 135.602 -93.1294 214.51 -177.399 -1475.72 PRESSAVG: 539400 906.26 -96.2704 -98.8803 -96.2704 406.216 -39.2625 -107.88 -23.6701 -1259.73 GPRESSAVG: 539400 909.59 -100.482 -94.5578 -92.4558 409.702 -40.5075 -104.896 -28.5087 -1273.35 ENERGY: 539400 6352.0909 12274.9041 5029.3549 241.6804 -113550.6786 1342.6384 1.6823 0.0000 35119.4950 -53188.8326 307.6952 -88308.3276 -53007.9143 309.2605 -12454.0687 -169.3139 455019.3253 17.5816 15.3134 SMD 539500 -12.4177 -12.2231 4.71531 0 0 -328.796 PRESSURE: 539500 -11807.7 40.1467 -41.504 40.1467 -12147.8 29.0992 -43.8884 41.9201 -13763.7 GPRESSURE: 539500 584.264 51.1275 48.7626 -13.5505 88.6995 -91.3954 31.1043 73.0104 -1375.98 PRESSAVG: 539500 849.216 -121.454 -82.0517 -121.454 404.319 80.6271 -86.8117 93.554 -1223.09 GPRESSAVG: 539500 858.613 -108.933 -89.6524 -114.225 393.81 82.7524 -90.2095 92.8133 -1221.72 ENERGY: 539500 6392.1810 12158.3834 5055.4177 250.1637 -113595.1950 1280.1436 1.2672 0.0000 35121.1269 -53336.5116 307.7095 -88457.6385 -53145.4553 308.4510 -12573.0573 -234.3402 455165.7479 10.1497 10.2346 SMD 539600 -12.1482 -12.142 4.61702 0 0 -322.036 PRESSURE: 539600 -11472.4 152.938 68.5111 152.938 -12146.1 -158.63 68.6877 -152.388 -13786.9 GPRESSURE: 539600 551.138 -101.285 130.066 106.783 129.933 -268.575 43.6726 -142.618 -1597.8 PRESSAVG: 539600 848.311 -33.7775 -94.0374 -33.7775 463.107 71.5956 -94.272 79.4909 -1264.26 GPRESSAVG: 539600 842.811 -49.5361 -87.2315 -44.6952 469.73 67.8715 -93.9393 96.84 -1267.88 ENERGY: 539600 6386.0533 12382.3615 5049.1116 239.5515 -113738.9595 1192.7662 2.1238 0.0000 35124.2974 -53362.6942 307.7372 -88486.9916 -53176.1563 308.2938 -12468.4515 -305.5759 454471.2275 15.7207 14.8881 SMD 539700 -11.9221 -12.4171 4.51698 0 0 -315.155 PRESSURE: 539700 -11299.1 -81.2448 -66.9133 -81.2448 -11666 102.867 -74.5576 112.526 -13175.8 GPRESSURE: 539700 830.27 109.776 226.052 183.465 596.883 -63.9117 185.469 71.8915 -1063.38 PRESSAVG: 539700 794.286 -30.604 -57.6538 -30.604 479.586 66.8346 -62.2421 75.1198 -1224.46 GPRESSAVG: 539700 791.431 -31.0489 -56.8266 -25.3533 483.778 64.0512 -65.6311 62.441 -1220.4 ENERGY: 539700 6425.3775 12194.6805 5055.4456 244.4920 -113716.5316 1309.8658 1.6015 0.0000 35184.7497 -53300.3190 308.2669 -88485.0687 -53113.6201 308.4448 -12046.9572 121.2591 454094.2260 16.4722 18.2706 SMD 539800 -11.8474 -12.9161 4.33221 0 0 -302.387 PRESSURE: 539800 -11509.3 -84.6536 -264.352 -84.6536 -11763.8 5.70124 -264.855 10.8347 -13251.5 GPRESSURE: 539800 630.224 1.92019 113.512 -62.9488 397.533 247.84 -31.2493 -69.1099 -1458.09 PRESSAVG: 539800 801.309 -52.0095 -95.3211 -52.0095 354.458 -82.1902 -101.498 -73.6749 -1156.91 GPRESSAVG: 539800 802.589 -49.6942 -94.4659 -43.0561 356.424 -84.6421 -95.209 -61.2135 -1153.9 ENERGY: 539800 6353.6499 12229.5594 5067.1023 264.2720 -113126.8527 837.8061 1.6827 0.0000 35108.4869 -53264.2934 307.5987 -88372.7803 -53072.9258 308.0944 -12174.9009 -143.4453 455396.1292 -0.3809 1.7027 SMD 539900 -12.1544 -12.254 4.14967 0 0 -289.774 PRESSURE: 539900 -11459.8 -338.345 -277.301 -338.345 -12580.8 373.845 -279.436 375.425 -13648.8 GPRESSURE: 539900 1011.57 -56.0086 -68.1256 -213.848 -167.459 478.817 -213.406 425.252 -1511.3 PRESSAVG: 539900 871.993 -146.913 -33.2238 -146.913 406.384 -53.9594 -35.1042 -48.7032 -1325.66 GPRESSAVG: 539900 875.629 -137.706 -41.6243 -157.762 404.656 -43.4228 -35.2509 -57.7464 -1327.81 ENERGY: 539900 6482.5694 12217.3196 5071.2807 261.0583 -113931.6953 1330.5155 1.2451 0.0000 35329.6892 -53238.0175 309.5368 -88567.7067 -53052.7966 309.0091 -12563.1613 -222.3983 454273.5878 -15.7608 -15.8424 SMDTITLE: TS CURRENT_POSITION FORCE SMD 540000 -12.3339 -12.1201 4.09209 0 0 -285.843 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 540000 -11301.7 -177.377 -85.7793 -177.377 -12211.4 -72.6007 -79.8385 -62.1664 -13941.3 GPRESSURE: 540000 965.772 -98.4628 -145.432 -167.683 63.6672 289.144 40.1498 137.651 -1547.69 PRESSAVG: 540000 892.839 -75.4449 -12.654 -75.4449 489.504 9.76818 -10.6314 17.1355 -1265.91 GPRESSAVG: 540000 887.096 -74.6342 -6.6694 -69.7204 489.706 18.7163 -15.7553 18.9324 -1268.58 TIMING: 540000 CPU: 12545.2, 0.0232087/step Wall: 12545.2, 0.0232087/step, 35.1998 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540000 6343.1847 12274.0734 5068.3858 252.8949 -113155.8159 947.8422 1.2101 0.0000 35170.2677 -53097.9571 308.1400 -88268.2247 -52906.1785 309.2647 -12484.7766 -172.7495 456060.7261 38.8109 36.0745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 540000 WRITING COORDINATES TO DCD FILE AT STEP 540000 WRITING COORDINATES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART VELOCITIES SMD 540100 -12.3836 -12.6934 4.13928 0 0 -289.191 PRESSURE: 540100 -11063.5 -139.07 -165.407 -139.07 -11223.8 -337.045 -168.81 -343.65 -13289.7 GPRESSURE: 540100 1112.53 -51.8833 -23.7872 -118.611 855.57 -278.688 -217.755 -274.887 -1036.13 PRESSAVG: 540100 901.084 -103.107 27.7544 -103.107 322.906 -74.8489 27.1005 -73.8665 -1185.82 GPRESSAVG: 540100 900.298 -105.75 27.1824 -108.399 312.1 -84.7097 32.3448 -63.5834 -1171.57 ENERGY: 540100 6378.5782 12307.2036 5084.2594 246.4112 -113658.1715 1392.2642 1.4579 0.0000 35188.9019 -53059.0952 308.3033 -88247.9971 -52877.4733 309.3731 -11859.0375 310.6587 455759.4308 12.7247 13.6095 SMD 540200 -13.0485 -12.7304 4.62731 0 0 -323.168 PRESSURE: 540200 -11249 -358.098 -26.5743 -358.098 -12229.9 -258.8 -31.7386 -275.141 -13735 GPRESSURE: 540200 830.98 -170.855 27.4845 10.3831 241.161 -242.869 -134.684 -156.623 -1720.29 PRESSAVG: 540200 891.985 -25.7693 1.33554 -25.7693 368.208 79.1653 -2.1646 66.9321 -1281.46 GPRESSAVG: 540200 897.18 -22.7945 2.56257 -27.6458 377.446 75.2622 -10.1464 50.7181 -1291.58 ENERGY: 540200 6383.3529 12167.2455 5049.2175 278.6297 -113433.3419 1207.0456 1.7708 0.0000 35322.8588 -53023.2212 309.4769 -88346.0799 -52835.0742 308.8870 -12404.6145 -216.0501 456096.6228 -7.0892 -5.6526 LDB: ============= START OF LOAD BALANCING ============== 12594.3 LDB: ============== END OF LOAD BALANCING =============== 12594.3 SMD 540300 -13.3368 -12.6882 4.57754 0 0 -319.78 PRESSURE: 540300 -11230.3 -158.937 34.6485 -158.937 -11285 377.804 28.817 372.333 -13189.4 GPRESSURE: 540300 867.361 -19.7829 10.5497 111.502 775.45 373.845 144.677 257.216 -1096.24 PRESSAVG: 540300 926.378 -145.392 98.2843 -145.392 424.491 -34.6912 93.3399 -47.0248 -1357.11 GPRESSAVG: 540300 914.387 -144.48 108.232 -142.879 420.081 -41.2667 87.5149 -45.3196 -1352.59 ENERGY: 540300 6496.0825 12379.2006 5076.8005 252.2667 -113316.0809 1180.8092 0.5512 0.0000 34933.9687 -52996.4015 306.0697 -87930.3702 -52816.1404 309.5935 -11901.5763 182.1918 455588.2143 -2.0803 -6.0395 LDB: ============= START OF LOAD BALANCING ============== 12596.6 LDB: TIME 12596.6 LOAD: AVG 1.54455 MAX 1.60555 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26226 LDB: TIME 12596.6 LOAD: AVG 1.54455 MAX 1.60555 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26226 LDB: ============== END OF LOAD BALANCING =============== 12596.6 SMD 540400 -13.2448 -12.3662 4.60777 0 0 -321.95 PRESSURE: 540400 -11547.2 46.8192 -131.129 46.8192 -12299.7 -35.1412 -125.876 -32.5726 -13609.4 GPRESSURE: 540400 710.75 -29.365 -274.083 59.7308 169.114 78.8166 -124.808 73.9296 -1430.22 PRESSAVG: 540400 764.421 -42.3048 -12.8745 -42.3048 493.638 71.5962 -10.1796 69.8854 -1204.88 GPRESSAVG: 540400 778.298 -41.1845 -27.6553 -50.4178 491.632 76.0623 0.539499 73.8077 -1212.15 ENERGY: 540400 6416.5362 12190.1733 5095.5670 242.9562 -113981.0029 1604.3116 0.4948 0.0000 35325.2227 -53105.7411 309.4976 -88430.9638 -52922.2280 309.0008 -12485.4362 -183.4508 455844.3827 17.7264 19.2592 SMD 540500 -13.0815 -12.3643 4.30694 0 0 -301.118 PRESSURE: 540500 -11232.9 304.913 -378.716 304.913 -11990 16.5691 -366.381 21.095 -13438.5 GPRESSURE: 540500 954.528 115.638 -383.045 148.86 493.16 39.6771 -338.602 42.1195 -1131.34 PRESSAVG: 540500 757.248 -18.3459 -103.517 -18.3459 501.272 92.4832 -94.8958 95.3442 -1261.12 GPRESSAVG: 540500 755.478 -33.7992 -109.342 -8.88462 511.33 99.6415 -95.5498 80.8638 -1255.45 ENERGY: 540500 6429.5180 12350.2308 5017.8541 253.9947 -113689.3707 1424.4741 1.5628 0.0000 35013.4384 -53198.2979 306.7660 -88211.7362 -53014.0934 309.1376 -12220.4777 105.4505 456659.3111 -0.8676 3.7844 SMD 540600 -13.0724 -12.3937 4.44811 0 0 -310.995 PRESSURE: 540600 -11369.3 -74.5946 -55.8952 -74.5946 -11803.1 -163.902 -42.7545 -159.417 -13576.6 GPRESSURE: 540600 882.222 -225.954 6.09718 -126.405 629.123 91.2155 -74.5053 -54.0731 -1256.97 PRESSAVG: 540600 812.898 -47.0935 16.3806 -47.0935 496.759 -2.63634 30.2263 3.43636 -1272.26 GPRESSAVG: 540600 805.313 -38.1362 23.9658 -48.5682 493.422 -2.11029 27.6089 9.92773 -1274.63 ENERGY: 540600 6454.6201 12220.5865 4991.8071 247.0489 -113874.3084 1563.5727 2.0812 0.0000 35134.3706 -53260.2212 307.8255 -88394.5919 -53069.6645 308.7056 -12249.6421 84.7905 455172.5174 12.4648 8.0340 SMD 540700 -12.9852 -13.051 4.32649 0 0 -302.615 PRESSURE: 540700 -11347.7 -52.1496 386.12 -52.1496 -11910.8 77.6624 391.793 80.6323 -13289.4 GPRESSURE: 540700 974.998 -192.571 299.281 -266.287 593.049 100.3 359.036 119.737 -1103.58 PRESSAVG: 540700 812.898 -162.307 -1.05541 -162.307 420.814 20.513 8.94697 25.6258 -1294 GPRESSAVG: 540700 807.963 -163.56 4.7501 -162.737 418.589 15.5994 3.82207 35.6825 -1287.14 ENERGY: 540700 6411.0917 12255.9022 5059.8990 245.5786 -113738.9674 1433.6372 0.5899 0.0000 35076.4711 -53255.7977 307.3182 -88332.2689 -53068.1500 308.2540 -12182.6458 154.8224 455476.2012 -20.0956 -20.1978 SMD 540800 -12.9385 -13.0758 4.37336 0 0 -305.941 PRESSURE: 540800 -11225.1 65.5455 -371.403 65.5455 -11806.4 -273.245 -375.338 -260.022 -13381.9 GPRESSURE: 540800 726.601 36.2676 -298.183 141.31 444.54 -243.239 -154.808 -50.6536 -1316.45 PRESSAVG: 540800 838.484 -57.3105 69.1799 -57.3105 406.184 -11.4953 70.2037 -3.92635 -1230.01 GPRESSAVG: 540800 846.854 -61.0833 68.8252 -64.4378 400.145 -12.9693 64.9898 -0.0413628 -1230.43 ENERGY: 540800 6332.0543 12273.7631 5065.1978 252.3015 -113716.5174 1391.3090 1.1458 0.0000 35200.9636 -53199.7823 308.4090 -88400.7459 -53008.2686 309.1738 -12137.7988 -48.4347 456947.8567 4.8856 5.5245 SMD 540900 -13.2604 -12.5597 4.47717 0 0 -313.223 PRESSURE: 540900 -11036.3 -166.01 -205.663 -166.01 -11914.7 -67.4853 -205.603 -54.7809 -13058.9 GPRESSURE: 540900 960.045 11.6649 -30.6515 -108.473 438.633 -43.1172 -119.915 203.232 -1147.33 PRESSAVG: 540900 834.918 -91.0195 -1.21042 -91.0195 392.74 -7.19314 -3.3225 4.93638 -1193.31 GPRESSAVG: 540900 840.334 -83.5156 -13.6394 -86.3175 388.245 -7.58959 0.565141 3.61587 -1199.11 ENERGY: 540900 6451.3801 12221.9417 5070.1370 275.8712 -113760.0708 1459.8093 3.2568 0.0000 35075.1215 -53202.5531 307.3064 -88277.6746 -53021.0289 308.6818 -12003.2629 83.7823 456973.8568 11.4487 9.8234 SMD 541000 -13.2122 -12.668 4.1439 0 0 -290.138 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 541000 -11515.2 -340.171 76.726 -340.171 -11880.2 13.6994 73.031 18.1561 -13527.8 GPRESSURE: 541000 695.986 -236.745 24.1908 -388.123 502.313 115.471 -22.1703 113.971 -1310.29 PRESSAVG: 541000 766.885 -134.165 97.6453 -134.165 436.235 11.1918 93.675 20.6004 -1203.79 GPRESSAVG: 541000 770.078 -132.322 95.1628 -135.56 438.149 8.95788 96.322 8.52074 -1202.24 TIMING: 541000 CPU: 12568.5, 0.0233303/step Wall: 12568.5, 0.0233303/step, 35.3778 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 541000 6490.0057 12173.6179 5079.8953 249.7634 -113885.9421 1417.8216 2.4396 0.0000 35270.4821 -53201.9164 309.0180 -88472.3985 -53019.9985 308.8864 -12307.7350 -37.3314 456042.6409 -0.2228 1.9945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 541000 WRITING COORDINATES TO DCD FILE AT STEP 541000 WRITING COORDINATES TO RESTART FILE AT STEP 541000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 541000 FINISHED WRITING RESTART VELOCITIES SMD 541100 -12.7881 -13.1933 4.5417 0 0 -317.845 PRESSURE: 541100 -10941.4 -395.492 511.367 -395.492 -11942.6 -137.406 501.907 -128.507 -13413.9 GPRESSURE: 541100 1095.73 -181.693 339.25 -317.14 294.86 -49.8837 280.862 -87.2534 -1337.34 PRESSAVG: 541100 756.151 -106.557 83.9665 -106.557 391.545 -85.5475 76.9745 -80.4592 -1122.94 GPRESSAVG: 541100 746.834 -114.179 82.2959 -107.292 400.282 -79.3766 76.1151 -76.2653 -1121.26 ENERGY: 541100 6366.5521 12292.7463 5053.5723 236.2255 -113383.8824 1030.3777 2.2874 0.0000 35273.6077 -53128.5135 309.0454 -88402.1212 -52942.5972 309.0311 -12099.2979 17.7475 457243.2602 8.2523 8.6197 SMD 541200 -12.9422 -12.7463 4.31139 0 0 -301.913 PRESSURE: 541200 -12167 -42.2362 69.9167 -42.2362 -11916.9 -136.521 60.5543 -127.486 -13838.5 GPRESSURE: 541200 167.762 53.4887 -45.4192 23.913 25.3508 -29.5146 -179.636 -13.9429 -1513.01 PRESSAVG: 541200 581.189 -153.163 61.1827 -153.163 391.85 -118.701 50.9691 -110.075 -949.334 GPRESSAVG: 541200 578.534 -145.28 62.4474 -144.463 387.084 -128.429 55.0439 -103.335 -949.982 ENERGY: 541200 6436.3498 12310.1079 5064.0076 262.0360 -113584.4970 1216.7598 2.4664 0.0000 35086.6923 -53206.0771 307.4078 -88292.7694 -53024.4713 308.2429 -12640.8040 -439.9667 456822.4079 7.9016 5.2121 SMD 541300 -12.5806 -12.2826 4.37354 0 0 -306.301 PRESSURE: 541300 -11091 -3.5329 66.7792 -3.5329 -11742.3 -360.445 54.1328 -353.601 -13083.8 GPRESSURE: 541300 1240.77 -134.786 -50.753 -149.544 389.883 -278.738 -111.595 -245.518 -756.74 PRESSAVG: 541300 684.534 -132.964 -38.6138 -132.964 471.939 -167.083 -48.491 -160.331 -1204.57 GPRESSAVG: 541300 689.702 -134.439 -23.0237 -136.649 477.99 -160.116 -49.4643 -165.034 -1205.82 ENERGY: 541300 6389.8055 12282.8727 5045.2615 252.0365 -113895.1395 1526.8608 3.4197 0.0000 35143.0737 -53251.8092 307.9018 -88394.8829 -53067.1404 308.5315 -11972.3458 291.3029 456235.8711 -16.0331 -12.7106 SMD 541400 -12.3482 -12.2041 4.098 0 0 -287.226 PRESSURE: 541400 -11839.9 -228.823 -161.991 -228.823 -11591.3 -346.331 -171.114 -354.04 -13189.3 GPRESSURE: 541400 597.931 -202.042 -217.685 -261.046 720.737 -268.096 -146.223 -240.456 -1027.07 PRESSAVG: 541400 629.289 -127.274 52.512 -127.274 489.284 -145.732 39.0943 -145.339 -1132.67 GPRESSAVG: 541400 635.265 -131.236 43.7074 -128.07 494.234 -147.08 42.6272 -139.206 -1136.29 ENERGY: 541400 6308.8425 12174.4396 5070.0535 232.8432 -113405.8084 1154.7962 2.5281 0.0000 35212.4192 -53249.8860 308.5093 -88462.3052 -53061.0412 308.8290 -12206.8466 97.1989 456989.2018 -4.6999 -2.2630 SMD 541500 -12.8874 -12.6737 4.13996 0 0 -290.211 PRESSURE: 541500 -11740.1 -189.197 -9.59871 -189.197 -11313.8 -327.315 -16.0442 -323.82 -13501.9 GPRESSURE: 541500 612.474 -29.1911 -15.7553 -200.258 914.987 -260.887 -60.106 -372.082 -1167.89 PRESSAVG: 541500 631.914 -107.165 -15.9109 -107.165 406.26 -100.344 -21.2458 -105.672 -1102.88 GPRESSAVG: 541500 612.321 -98.7868 -16.1127 -107.683 408.706 -102.539 -21.2044 -110.579 -1097.44 ENERGY: 541500 6428.8960 12254.8606 5068.4843 239.1223 -113744.0927 1449.5431 2.6519 0.0000 35106.2341 -53194.3004 307.5790 -88300.5344 -53010.5293 308.7233 -12185.2408 119.8575 456476.7767 -21.5681 -25.4706 SMD 541600 -12.8752 -13.0129 4.01552 0 0 -281.635 PRESSURE: 541600 -11786.4 -59.45 -14.1887 -59.45 -12163.9 -397.816 -26.6933 -393.945 -12893.6 GPRESSURE: 541600 564.028 -31.4336 50.0554 -114.716 197.167 -282.471 -107.948 -113.662 -978.335 PRESSAVG: 541600 669.308 -129.683 -173.603 -129.683 484.136 -161.384 -182.939 -157.544 -1059.21 GPRESSAVG: 541600 676.584 -136.432 -165.605 -139.569 477.9 -155.567 -175.747 -157.315 -1069.3 ENERGY: 541600 6556.6667 12118.2278 5130.1618 242.9538 -113180.0905 812.9593 4.2686 0.0000 35220.5781 -53094.2744 308.5808 -88314.8525 -52915.5733 308.5197 -12281.2949 -72.3800 456677.5057 31.4105 28.3947 SMD 541700 -12.7789 -13.0657 4.24638 0 0 -297.744 PRESSURE: 541700 -11357.2 -31.3487 -464.604 -31.3487 -12156.5 -307.565 -482.039 -298.012 -13025.4 GPRESSURE: 541700 706.012 -154.602 -247.327 -79.0399 138.892 -106.28 -276.698 -180.249 -891.289 PRESSAVG: 541700 684.699 -118.655 -78.7064 -118.655 291.415 -78.2378 -95.3123 -70.1761 -1017.97 GPRESSAVG: 541700 688.828 -115.393 -87.0964 -114.52 292.388 -76.5402 -98.8089 -63.2018 -1016.85 ENERGY: 541700 6385.8260 12244.3753 5056.3044 243.1900 -113311.8191 1073.8980 4.0519 0.0000 35239.5512 -53064.6223 308.7470 -88304.1735 -52875.0492 308.7850 -12179.7062 -15.4619 456110.7483 -13.9526 -11.8784 SMD 541800 -12.1678 -12.2785 3.97412 0 0 -278.897 PRESSURE: 541800 -11329.2 -363.893 -438.323 -363.893 -11000.2 -198.872 -453.806 -185.736 -12743 GPRESSURE: 541800 958.856 -356.11 -170.683 -401.249 981.779 -353.86 -207.239 -73.8933 -599.381 PRESSAVG: 541800 637.797 -26.4987 -75.7569 -26.4987 444.206 -75.0177 -91.6032 -62.7183 -1107.16 GPRESSAVG: 541800 636.214 -28.3898 -66.7691 -18.7002 436.937 -77.7796 -100.994 -74.2028 -1099.15 ENERGY: 541800 6403.4441 12161.2404 5109.5686 268.0509 -113680.1792 1366.5646 2.4723 0.0000 35302.8448 -53065.9935 309.3016 -88368.8383 -52881.0313 308.7273 -11690.8091 447.0849 455372.4269 -8.3867 -8.6664 SMD 541900 -11.7597 -12.4736 3.77631 0 0 -265.223 PRESSURE: 541900 -12210.1 282.229 354.972 282.229 -12047.8 47.4504 345.787 63.2565 -13419.9 GPRESSURE: 541900 421.088 69.4268 235.631 -8.35275 -1.16762 66.7175 262.15 88.1801 -1211.12 PRESSAVG: 541900 593.759 -7.89107 -69.9329 -7.89107 360.792 55.575 -81.4922 67.8857 -981.751 GPRESSAVG: 541900 599.955 -8.77551 -78.6239 -12.7277 367.536 54.1542 -78.769 79.5127 -995.139 ENERGY: 541900 6435.9420 12364.5206 5058.0427 245.5438 -113394.0568 1177.3933 2.5017 0.0000 35077.3810 -53032.7318 307.3262 -88110.1128 -52851.3259 309.3080 -12559.2725 -263.7335 456946.7136 -9.0665 -9.2158 SMD 542000 -11.8566 -12.5025 4.0224 0 0 -282.39 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 542000 -12243 290.469 266.58 290.469 -12417.1 -153.358 253.453 -142.589 -13130.5 GPRESSURE: 542000 239.95 138.811 327.469 -7.75807 -49.9547 69.7532 130.829 -122.689 -1221.61 PRESSAVG: 542000 678.533 -126.37 12.7119 -126.37 367.05 -46.342 -0.688957 -31.3301 -1007.38 GPRESSAVG: 542000 674.075 -127.644 14.1848 -114.794 359.851 -40.3998 -9.5273 -36.0262 -998.336 TIMING: 542000 CPU: 12591.7, 0.0232415/step Wall: 12591.7, 0.0232415/step, 35.2367 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 542000 6412.4028 12339.2987 5066.6570 241.6231 -113563.1876 1196.3564 1.7596 0.0000 35270.4403 -53034.6497 309.0177 -88305.0899 -52845.9309 309.3653 -12596.8552 -343.8709 456964.2816 12.7346 11.8634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 542000 WRITING COORDINATES TO DCD FILE AT STEP 542000 WRITING COORDINATES TO RESTART FILE AT STEP 542000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 542000 FINISHED WRITING RESTART VELOCITIES SMD 542100 -11.9693 -12.8341 4.32659 0 0 -303.595 PRESSURE: 542100 -11386.1 -266.231 -5.90808 -266.231 -11614.4 -376.005 -14.4961 -366.837 -12230.8 GPRESSURE: 542100 1006.77 -339.866 22.8102 -265.501 600.693 -299.634 110.41 -257.115 -446.423 PRESSAVG: 542100 699.417 -98.0102 -97.3969 -98.0102 383.898 -52.5681 -107.511 -39.7744 -1042.32 GPRESSAVG: 542100 704.068 -93.6473 -88.5808 -105.614 374.19 -59.7247 -109.856 -45.2814 -1048.52 ENERGY: 542100 6295.8662 12232.8151 5003.5779 274.8411 -113816.7962 1496.6146 1.5658 0.0000 35455.4672 -53056.0484 310.6388 -88511.5156 -52867.1662 309.5553 -11743.7628 387.0136 456418.3560 13.6640 9.9124 SMD 542200 -12.3231 -12.1298 4.36809 0 0 -306.548 PRESSURE: 542200 -11994.4 -10.0271 21.4944 -10.0271 -11948.1 -721.726 14.3913 -702.283 -12841.6 GPRESSURE: 542200 610.902 45.7499 135.53 -123.348 396.798 -387.585 158.026 -453.963 -959.313 PRESSAVG: 542200 575.851 -154.383 -62.0766 -154.383 325.759 -113.656 -70.1043 -97.4608 -986.43 GPRESSAVG: 542200 577.056 -149.469 -66.8196 -157.205 335.753 -107.4 -51.8967 -94.1537 -987.182 ENERGY: 542200 6448.8197 12292.5358 5053.5106 236.0293 -113736.8584 1427.5238 2.8946 0.0000 35300.1945 -52975.3501 309.2783 -88275.5446 -52795.5688 309.6808 -12261.3754 16.1290 456440.6907 -28.2732 -24.7912 SMD 542300 -12.5313 -12.4194 4.41703 0 0 -310.017 PRESSURE: 542300 -11626.4 50.7885 -109.352 50.7885 -11620.8 -362.946 -125.344 -346.065 -12314 GPRESSURE: 542300 768.709 -115.706 -122.368 -129.869 233.294 -287.023 -70.2013 -149.045 -697.61 PRESSAVG: 542300 630.923 -66.6816 71.1995 -66.6816 372.752 -123.153 60.9949 -106.319 -987.471 GPRESSAVG: 542300 628.426 -75.9782 70.2637 -56.7741 379.842 -125.172 48.6277 -100.012 -985.504 ENERGY: 542300 6478.4853 12153.8079 5027.6166 254.3595 -113827.5385 1458.7996 4.7627 0.0000 35465.1340 -52984.5728 310.7234 -88449.7068 -52799.5171 310.7170 -11853.7275 101.4641 455455.7114 5.4012 7.5883 SMD 542400 -12.5231 -13.0361 4.68373 0 0 -328.617 PRESSURE: 542400 -11245.8 -343.202 -205.256 -343.202 -12193.2 -486.321 -211.573 -459.647 -12941.8 GPRESSURE: 542400 815.749 -290.357 32.3242 -122.315 245.781 -200.893 -212.676 -319.305 -1138.36 PRESSAVG: 542400 599.854 -127.405 8.79952 -127.405 398.277 -152.659 -1.11822 -132.572 -968.864 GPRESSAVG: 542400 597.578 -114.37 12.9604 -136.858 393.397 -159.133 3.02412 -134.715 -962.54 ENERGY: 542400 6452.3463 12217.0621 5023.6030 254.5908 -113319.6802 1197.8618 3.4142 0.0000 35182.8683 -52987.9336 308.2504 -88170.8019 -52805.7537 309.3817 -12126.9123 -25.6116 456357.4566 9.7558 9.4782 SMD 542500 -12.3253 -12.8214 4.51638 0 0 -317.059 PRESSURE: 542500 -11615 -302.081 -245.438 -302.081 -12204.9 -16.403 -255.929 8.68513 -13088.5 GPRESSURE: 542500 666.686 -163.984 -169.399 -115.132 376.095 189.151 -210.878 100.63 -976.27 PRESSAVG: 542500 620.455 -112.647 -49.2979 -112.647 368.24 -166.122 -56.7286 -138.955 -993.311 GPRESSAVG: 542500 629.335 -124.379 -46.7766 -115.302 365.188 -154.101 -49.8819 -145.112 -994.529 ENERGY: 542500 6491.4234 12275.8107 5035.7110 258.5115 -113626.3242 1468.1474 3.2787 0.0000 35032.3770 -53061.0647 306.9319 -88093.4416 -52884.1574 309.3485 -12302.8240 22.1705 455676.5808 -1.5384 -0.0022 SMD 542600 -12.2637 -12.9218 4.248 0 0 -298.482 PRESSURE: 542600 -11148.9 44.7593 -259.154 44.7593 -12121.7 135.144 -280.158 155.695 -12650.9 GPRESSURE: 542600 873.409 227.339 -6.24617 -154.769 232.982 -59.5697 -260.428 -155.12 -660.295 PRESSAVG: 542600 640.478 -66.6236 -51.9506 -66.6236 334.991 -82.1307 -67.3314 -58.1547 -924.972 GPRESSAVG: 542600 636.281 -63.4038 -59.4633 -61.6799 334.777 -92.45 -66.0506 -62.6488 -924.113 ENERGY: 542600 6500.3014 12246.7256 5042.0703 252.3798 -113186.0415 1024.0126 4.1827 0.0000 34995.6134 -53120.7557 306.6098 -88116.3691 -52937.9315 308.9906 -11973.8160 148.6989 456478.4176 16.8326 15.6482 SMD 542700 -12.0826 -12.6501 4.06304 0 0 -285.701 PRESSURE: 542700 -11782.3 29.2671 -153.264 29.2671 -11987.8 -104.109 -169.377 -94.8785 -13438.6 GPRESSURE: 542700 654.101 9.78198 -26.6878 -93.5076 365.563 23.2744 -134.86 -152.007 -1270.94 PRESSAVG: 542700 744.678 -104.635 7.42677 -104.635 361.99 -150.712 -11.3012 -134.404 -1166.83 GPRESSAVG: 542700 743.664 -114.894 10.8329 -101.626 357.134 -145.961 -17.5379 -117.605 -1171.71 ENERGY: 542700 6508.4478 12289.8173 4990.3827 235.3081 -113402.3950 1113.7334 3.3865 0.0000 35240.2539 -53021.0654 308.7532 -88261.3193 -52838.5187 309.3776 -12402.9017 -83.7584 456251.7327 -20.0525 -23.6388 SMD 542800 -12.8715 -12.251 4.17522 0 0 -293.564 PRESSURE: 542800 -11963.2 -290.299 -291.696 -290.299 -11622.7 -203.676 -303.2 -190.029 -13148.3 GPRESSURE: 542800 609.933 -270.379 -195.366 -306.174 494.653 -64.3218 -137.814 -139.493 -1188.29 PRESSAVG: 542800 748.577 -28.9105 60.8547 -28.9105 331.3 -99.2901 43.8992 -85.526 -1074.47 GPRESSAVG: 542800 743.122 -26.7886 62.5159 -31.939 343.313 -102.542 36.3237 -90.0116 -1070.61 ENERGY: 542800 6455.6081 12285.2651 5004.8255 250.3593 -113451.4640 1172.9045 4.4603 0.0000 35230.2572 -53047.7841 308.6656 -88278.0412 -52867.1677 310.1453 -12244.7237 -27.9023 455797.9071 1.8009 5.2748 SMD 542900 -12.9996 -12.0658 4.36181 0 0 -306.598 PRESSURE: 542900 -11866 80.899 -283.048 80.899 -11676.7 149.063 -294.725 161.501 -13224.2 GPRESSURE: 542900 560.98 124.145 -185.896 45.5013 -4.44855 235.088 -296.473 122.778 -1246.2 PRESSAVG: 542900 686.837 -59.0163 -28.821 -59.0163 421.262 -12.3784 -39.6658 -0.116404 -1128.67 GPRESSAVG: 542900 691.482 -51.4278 -36.0713 -55.8354 413.691 -8.63829 -30.4715 -1.22578 -1131.27 ENERGY: 542900 6407.3690 12215.0026 5080.1723 242.0354 -113372.0807 1100.5510 3.0020 0.0000 35333.7548 -52990.1935 309.5724 -88323.9483 -52803.1243 309.5066 -12255.6416 -229.8909 456005.7290 -6.8568 -8.6987 SMD 543000 -12.8216 -12.0071 4.58961 0 0 -322.494 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 543000 -11306.2 -84.5769 -224.368 -84.5769 -11520.4 -53.6168 -225.601 -45.4489 -13105.1 GPRESSURE: 543000 1011.39 -185.602 -229.904 -375.248 299.982 -108.044 -197.658 42.8578 -932.48 PRESSAVG: 543000 712.513 1.65517 5.11216 1.65517 413.664 -59.1798 -1.46393 -46.5514 -1095.97 GPRESSAVG: 543000 709.963 -3.83018 12.6329 -4.06934 409.563 -64.5487 -8.4777 -62.2879 -1088.84 TIMING: 543000 CPU: 12615.1, 0.0233244/step Wall: 12615.1, 0.0233244/step, 35.3559 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 543000 6340.1977 12169.9169 5121.0324 259.8561 -113188.6977 1081.7045 3.7406 0.0000 35348.7537 -52863.4957 309.7038 -88212.2494 -52678.0847 310.2600 -11977.2370 126.2982 456132.6583 10.0700 10.2290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 543000 WRITING COORDINATES TO DCD FILE AT STEP 543000 WRITING COORDINATES TO RESTART FILE AT STEP 543000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 543000 FINISHED WRITING RESTART VELOCITIES SMD 543100 -12.8993 -12.2273 4.54342 0 0 -319.355 PRESSURE: 543100 -11091.7 -219.514 165.194 -219.514 -11605 -59.6369 152.697 -42.0744 -13326.7 GPRESSURE: 543100 1029.01 -242.507 121.163 -138.577 599.628 -24.961 148.494 131.651 -892.676 PRESSAVG: 543100 704.724 -42.0326 44.3797 -42.0326 361.529 -28.7165 38.6551 -14.7131 -1133.02 GPRESSAVG: 543100 704.418 -45.0612 38.9517 -35.7889 369.204 -26.5909 35.6878 -8.30545 -1130.98 ENERGY: 543100 6501.2109 12269.8659 5055.1146 258.4079 -113526.5774 1437.0968 3.6060 0.0000 35097.4752 -52903.7999 307.5022 -88001.2752 -52718.9518 309.3933 -12007.7831 245.3220 455601.9422 -22.2560 -19.1179 SMD 543200 -12.9206 -12.6767 4.77993 0 0 -335.857 PRESSURE: 543200 -11355.9 135.938 194.178 135.938 -12064.3 -745.011 176.502 -722.887 -13915.9 GPRESSURE: 543200 612.235 217.645 64.3181 172.093 194.95 -372.33 131.398 -337.399 -1505.52 PRESSAVG: 543200 720.587 -4.16041 42.4876 -4.16041 339.127 -83.2477 26.5511 -63.2395 -1173.95 GPRESSAVG: 543200 711.023 -2.47128 43.2942 -8.36203 343.317 -63.265 30.9796 -65.4006 -1176.23 ENERGY: 543200 6443.6105 12332.9033 4974.9403 237.5821 -113213.7444 1014.5255 3.1300 0.0000 35283.0113 -52924.0414 309.1278 -88207.0527 -52738.9798 309.2391 -12445.3513 -232.7778 456995.1755 -38.0777 -40.6317 SMD 543300 -12.4133 -12.8417 4.54902 0 0 -319.883 PRESSURE: 543300 -11003.4 -24.9866 252.192 -24.9866 -12085.7 -136.872 243.651 -109.418 -13887.4 GPRESSURE: 543300 978.376 83.1638 384.544 25.8789 140.324 -116.353 47.2368 -137.529 -1490.49 PRESSAVG: 543300 806.738 21.8124 -1.51082 21.8124 451.184 -113.547 -14.7816 -88.0252 -1194.3 GPRESSAVG: 543300 814.96 20.8312 -1.65908 17.454 445.283 -127.192 -16.8385 -89.8401 -1196.5 ENERGY: 543300 6377.5656 12159.2876 4991.1627 283.4799 -113164.3084 1025.0373 3.5456 0.0000 35320.6541 -53003.5756 309.4576 -88324.2297 -52811.3261 309.2226 -12325.5187 -123.9284 457143.2798 21.2063 21.2494 SMD 543400 -12.1371 -12.4787 4.75502 0 0 -334.265 PRESSURE: 543400 -11412.1 -278.281 -280.659 -278.281 -12194.4 240.926 -296.44 259.941 -13428.8 GPRESSURE: 543400 397.359 -141.347 -372.282 -89.7522 -147.305 18.8023 -212.737 157.525 -1351.63 PRESSAVG: 543400 760.946 -104.163 66.7804 -104.163 304.175 14.8733 56.1877 36.2064 -1002.45 GPRESSAVG: 543400 766.269 -98.2714 68.5261 -88.6168 309.631 9.78097 63.2615 37.0843 -1004.88 ENERGY: 543400 6377.0364 12214.1610 4982.5592 229.1343 -112935.9350 941.0468 2.2850 0.0000 35214.0237 -52975.6887 308.5234 -88189.7123 -52780.4832 309.6095 -12345.1203 -367.1910 456077.9765 20.8892 23.6743 SMD 543500 -12.3229 -12.4098 4.52879 0 0 -318.616 PRESSURE: 543500 -11005.8 -279.284 44.5279 -279.284 -12083.9 100.191 19.6613 112.938 -12875.5 GPRESSURE: 543500 979.32 -308.941 44.8008 -479.443 276.047 -12.099 -98.4301 159.45 -835.919 PRESSAVG: 543500 724.764 -168.037 133.603 -168.037 391.048 -18.6288 114.012 -1.15402 -1102.3 GPRESSAVG: 543500 718.672 -170.992 139.214 -187.034 388.932 -15.8906 98.3074 3.37356 -1101.93 ENERGY: 543500 6399.0525 12083.0563 5012.3135 261.6101 -113202.6730 1154.8594 2.4296 0.0000 35276.5490 -53012.8025 309.0712 -88289.3515 -52824.3721 309.2684 -11988.3862 139.8161 454975.9076 4.5030 1.8907 SMD 543600 -12.4913 -12.7103 4.28904 0 0 -302.028 PRESSURE: 543600 -12047.2 91.97 -173.229 91.97 -11610.3 -65.688 -179.516 -55.0807 -13430.3 GPRESSURE: 543600 234.126 33.9174 -156.564 -22.8337 645.658 -190.02 -135.774 -26.2377 -1285.54 PRESSAVG: 543600 570.932 -181.834 13.2489 -181.834 560.583 14.5792 -5.16187 26.5429 -1126.62 GPRESSAVG: 543600 578.931 -185.751 0.322049 -170.607 557.562 13.3761 8.48427 30.4256 -1122.78 ENERGY: 543600 6390.5336 12275.2427 4970.9972 233.4893 -112949.0099 975.1914 1.1275 0.0000 34989.1438 -53113.2844 306.5531 -88102.4282 -52925.2734 308.1909 -12362.5889 -135.2533 455745.1156 1.6323 4.5707 SMD 543700 -12.5483 -12.7353 4.07242 0 0 -287.047 PRESSURE: 543700 -11936.9 -171.916 376.367 -171.916 -11544.2 26.124 367.549 31.0992 -13499.3 GPRESSURE: 543700 267.281 35.1587 279.735 -317.797 584.482 -95.1436 169.733 -90.4968 -1283.13 PRESSAVG: 543700 503.133 -112.343 42.6694 -112.343 650.969 21.8289 33.2983 26.9649 -1133.8 GPRESSAVG: 543700 501.288 -104.25 48.87 -116.398 659.44 25.2894 25.4582 23.3779 -1139.87 ENERGY: 543700 6356.3515 12193.5934 5021.5492 242.2632 -112911.1700 891.0188 0.9723 0.0000 35161.3076 -53044.1142 308.0615 -88205.4217 -52849.3784 308.4155 -12326.8070 -143.7874 455741.2872 6.7687 6.9532 SMD 543800 -12.4425 -12.9134 4.41721 0 0 -311.072 PRESSURE: 543800 -11559.1 136.8 224.969 136.8 -11972.1 -29.5163 204.145 -23.9217 -13146.6 GPRESSURE: 543800 954.181 191.007 78.8853 -49.9366 421.595 -125.13 122.574 99.9511 -977.596 PRESSAVG: 543800 442.903 -157.797 66.265 -157.797 506.434 55.6293 50.8632 60.7801 -1053.3 GPRESSAVG: 543800 444.754 -165.486 67.2916 -151.392 503.548 50.6834 58.6402 60.1795 -1051.55 ENERGY: 543800 6398.7414 12172.2986 5025.5759 226.5367 -113318.4760 1230.9194 2.1593 0.0000 35182.2031 -53080.0417 308.2446 -88262.2448 -52900.5851 308.8992 -12225.9385 132.7264 454677.2320 -34.6549 -34.4148 SMD 543900 -11.9633 -12.8495 4.33557 0 0 -305.469 PRESSURE: 543900 -11653.4 -330.957 392.259 -330.957 -11876.4 70.3418 374.908 74.2459 -13683.8 GPRESSURE: 543900 686.363 -338.906 282.092 -244.162 555.271 -103.95 308.721 91.5058 -1441.47 PRESSAVG: 543900 730.725 -135.521 135.931 -135.521 503.516 30.2737 116.072 35.8543 -1138.59 GPRESSAVG: 543900 723.667 -124.469 128.895 -145.644 507.123 38.0078 115.829 35.9935 -1141.46 ENERGY: 543900 6403.3210 12182.6265 4974.4302 254.6886 -113327.9489 1223.0856 2.9172 0.0000 35174.7155 -53112.1643 308.1790 -88286.8798 -52927.3467 309.2032 -12404.5266 -66.6118 454211.4695 31.8844 29.7766 SMD 544000 -11.9863 -12.2911 4.4949 0 0 -316.609 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 544000 -11482.7 -8.5104 452.515 -8.5104 -11393.4 42.3903 441.477 41.516 -12651.3 GPRESSURE: 544000 561.461 51.4899 198.647 -75.2828 629.252 -116.813 188.864 -18.8236 -899.207 PRESSAVG: 544000 598.31 -207.614 101.481 -207.614 468.395 56.4081 86.1865 59.1266 -1015.54 GPRESSAVG: 544000 599.165 -208.833 105.936 -187.489 467.028 51.4505 66.1986 50.7464 -1022.96 TIMING: 544000 CPU: 12638.3, 0.0232744/step Wall: 12638.3, 0.0232744/step, 35.2736 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 544000 6320.8810 12259.6605 5007.5015 237.1072 -113188.3276 1047.7650 2.8898 0.0000 35150.1861 -53162.3364 307.9641 -88312.5225 -52977.9936 309.0965 -11842.4852 97.1688 454063.6182 17.0560 14.4112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 544000 WRITING COORDINATES TO DCD FILE AT STEP 544000 WRITING COORDINATES TO RESTART FILE AT STEP 544000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 544000 FINISHED WRITING RESTART VELOCITIES SMD 544100 -11.7784 -12.31 4.75341 0 0 -334.64 PRESSURE: 544100 -11400.9 -113.243 17.5829 -113.243 -11367.9 20.0562 9.98414 16.2621 -12914 GPRESSURE: 544100 795.696 -58.6168 -84.5723 -162.88 735.886 -35.0561 151.619 -161.977 -1123.51 PRESSAVG: 544100 633.072 -110.562 84.6752 -110.562 413.846 43.6596 77.2395 36.8056 -1185.14 GPRESSAVG: 544100 635.557 -117.063 76.5535 -117.815 410.672 38.3888 96.1702 48.9296 -1179.45 ENERGY: 544100 6435.9104 12330.6629 5075.7274 245.5813 -113346.2425 1016.3283 2.4412 0.0000 35109.2746 -53130.3165 307.6056 -88239.5911 -52946.4109 307.6842 -11894.2508 136.0226 453500.4234 -46.0735 -44.4077 SMD 544200 -12.1037 -12.142 4.23221 0 0 -298.497 PRESSURE: 544200 -12289.9 -189.396 205.836 -189.396 -12062.4 -85.0513 192.266 -88.8213 -14036.3 GPRESSURE: 544200 484.197 -6.34038 73.3537 -116.63 125.681 -143.097 232.646 -117.153 -1681.74 PRESSAVG: 544200 819.118 -223.729 109.715 -223.729 473.541 23.306 98.6853 20.0473 -1247.52 GPRESSAVG: 544200 826.698 -225.364 123.385 -221.384 474.354 29.0061 88.7095 27.6989 -1247.24 ENERGY: 544200 6542.3607 12146.8880 4996.3043 250.4616 -113671.1657 1160.8745 2.7520 0.0000 35476.6921 -53094.8325 310.8247 -88571.5246 -52913.8686 309.4123 -12796.2156 -357.2877 453837.9329 15.0472 17.9379 LDB: ============= START OF LOAD BALANCING ============== 12687.5 LDB: ============== END OF LOAD BALANCING =============== 12687.5 SMD 544300 -12.5114 -12.6596 4.17397 0 0 -294.519 PRESSURE: 544300 -12204.4 -506.668 196.656 -506.668 -12020.6 -42.1368 190.757 -34.7501 -13353 GPRESSURE: 544300 444.159 -184.413 102.476 -309.016 189.616 -174.862 154.694 -220.953 -1080.81 PRESSAVG: 544300 683.531 -266.985 57.8953 -266.985 531.836 -6.06434 47.0277 -3.12666 -1107.43 GPRESSAVG: 544300 684.462 -257.093 57.5298 -267.915 524.372 -20.8303 54.3577 -14.0443 -1107.54 ENERGY: 544300 6483.0233 12245.2412 5011.6553 258.0890 -113455.9859 1079.2842 1.5943 0.0000 35188.2338 -53188.8647 308.2974 -88377.0985 -53009.7785 309.5785 -12525.9887 -149.0117 454763.4894 35.9786 33.7657 LDB: ============= START OF LOAD BALANCING ============== 12689.8 LDB: TIME 12689.8 LOAD: AVG 1.54187 MAX 1.58726 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26023 LDB: TIME 12689.8 LOAD: AVG 1.54187 MAX 1.58726 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26023 LDB: ============== END OF LOAD BALANCING =============== 12689.8 SMD 544400 -12.1099 -12.8642 3.98135 0 0 -281.206 PRESSURE: 544400 -11608.3 -200.577 351.75 -200.577 -12431.3 99.6703 343.495 105.327 -13678.2 GPRESSURE: 544400 956.638 30.5714 247.28 101.563 218.425 3.42124 460.407 -134.972 -1442.06 PRESSAVG: 544400 653.033 -156.548 79.3648 -156.548 461.137 -60.7066 73.3472 -56.2289 -1210.86 GPRESSAVG: 544400 644.874 -153.775 80.5822 -165.509 470.826 -46.5019 74.4163 -60.6947 -1206.14 ENERGY: 544400 6512.2821 12211.6072 5032.6187 242.3808 -113675.8788 1253.7402 2.1389 0.0000 35295.4973 -53125.6136 309.2372 -88421.1109 -52936.9241 309.3215 -12572.5825 -88.9990 453443.5608 -32.2291 -30.1472 SMD 544500 -12.125 -12.8939 3.97463 0 0 -280.808 PRESSURE: 544500 -11122.9 -410.236 267.675 -410.236 -11408.9 123.198 253.272 130.119 -12919.2 GPRESSURE: 544500 1232.82 -165.387 262.07 -279.059 819.571 19.2652 87.9212 215.845 -667.769 PRESSAVG: 544500 794.249 -203.561 18.9008 -203.561 449.466 -45.5878 8.06589 -37.1918 -1217.14 GPRESSAVG: 544500 778.97 -207.853 7.35716 -197.183 453.78 -43.4219 14.2964 -34.9904 -1214.1 ENERGY: 544500 6340.1937 12305.4290 5044.9641 250.7434 -113556.4988 1217.5587 2.4505 0.0000 35320.0727 -53075.0867 309.4525 -88395.1594 -52886.4124 309.7930 -11816.9761 461.5411 453436.8917 8.8581 6.2160 SMD 544600 -12.3365 -12.6788 4.19407 0 0 -296.124 PRESSURE: 544600 -11786.7 -268.319 302.602 -268.319 -12248.2 -90.4403 290.962 -93.595 -13599.1 GPRESSURE: 544600 400.108 -182.532 308.495 -152.777 -209.113 179.261 218.804 -17.1304 -1598.55 PRESSAVG: 544600 657.332 -179.087 13.5174 -179.087 470.42 -35.5846 -0.954116 -35.1904 -1105.54 GPRESSAVG: 544600 672.128 -186.8 16.4416 -184.003 464.048 -38.0942 -6.71197 -31.1669 -1107.79 ENERGY: 544600 6364.8051 12300.0856 5037.6482 253.6861 -113544.0089 1134.3243 1.7109 0.0000 35450.8949 -53000.8538 310.5987 -88451.7487 -52811.8986 310.4369 -12544.6499 -469.1848 453666.0321 7.4050 9.4625 SMD 544700 -12.3884 -12.2214 4.64472 0 0 -327.505 PRESSURE: 544700 -10736.9 -432.872 503.372 -432.872 -11212.8 -519.877 494.373 -513.311 -12629.6 GPRESSURE: 544700 1370.19 -393.366 209.544 -306.718 802.031 -224.145 330.6 -277.595 -680.122 PRESSAVG: 544700 623.062 -134.233 160.819 -134.233 417.864 -47.4832 151.619 -43.9694 -1156.93 GPRESSAVG: 544700 621.098 -130.207 161.801 -142.044 417.311 -53.1122 156.345 -39.0569 -1156.63 ENERGY: 544700 6322.7507 12416.3030 5066.0078 243.2364 -113487.8406 1040.7112 1.0569 0.0000 35409.8383 -52987.9365 310.2390 -88397.7747 -52804.4877 310.1167 -11526.4236 497.3657 453998.9321 -38.6694 -39.4066 SMD 544800 -12.324 -12.6015 4.81411 0 0 -339.343 PRESSURE: 544800 -11843.6 -87.46 462.333 -87.46 -12115.5 8.45958 457.813 20.3804 -13746.1 GPRESSURE: 544800 334.263 -161.542 196.054 -370.533 344.133 -128.553 284.974 56.4391 -1564.36 PRESSAVG: 544800 690.464 -226.236 223.885 -226.236 412.745 -88.9074 216.611 -76.78 -1122.67 GPRESSAVG: 544800 688.089 -226.325 230.38 -214.487 417.604 -87.6185 210.933 -92.4749 -1119.87 ENERGY: 544800 6434.3663 12227.6449 5049.1441 239.3073 -113346.4376 1203.0495 0.3884 0.0000 35217.9013 -52974.6358 308.5573 -88192.5371 -52788.8880 310.1532 -12568.4007 -295.3203 454539.7694 -6.4859 -4.7251 SMD 544900 -11.7943 -12.6738 4.2768 0 0 -302.081 PRESSURE: 544900 -11906.3 149.234 392.117 149.234 -11719.5 -170.395 383.751 -157.424 -13941.8 GPRESSURE: 544900 575.18 86.461 233.714 -69.8447 519.782 -149.865 272.668 -147.231 -1373.42 PRESSAVG: 544900 653.68 -32.1113 187.061 -32.1113 381.685 -8.00184 181.52 4.29282 -1067.8 GPRESSAVG: 544900 658.191 -30.8803 176.657 -43.9322 382.315 -11.4723 179.889 13.8517 -1070.58 ENERGY: 544900 6466.3576 12265.1053 5050.8876 241.5747 -113407.1006 1285.8058 0.9739 0.0000 35297.3840 -52799.0117 309.2537 -88096.3957 -52609.5506 309.5668 -12522.5089 -92.8205 455491.2104 -10.8103 -10.0244 SMD 545000 -11.3796 -12.5884 4.06867 0 0 -287.689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 545000 -11147.4 163.162 383.724 163.162 -11663.7 179.41 370.046 190.009 -13499.5 GPRESSURE: 545000 1030.53 -12.4466 86.691 -88.1865 721.985 67.7561 251.291 220.053 -1004.62 PRESSAVG: 545000 764.846 -104.682 99.1157 -104.682 441.287 -3.27026 87.4911 8.84042 -1087.55 GPRESSAVG: 545000 761.763 -110.135 96.2219 -89.8654 437.767 -5.38238 87.1419 11.4365 -1089.13 TIMING: 545000 CPU: 12661.7, 0.0233473/step Wall: 12661.7, 0.0233473/step, 35.3776 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 545000 6449.1400 12270.4639 5079.5987 251.5449 -113496.3609 1344.9757 0.9099 0.0000 35233.1670 -52866.5608 308.6911 -88099.7278 -52688.1968 309.8983 -12103.5517 249.2978 455239.0267 39.5260 36.8004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 545000 WRITING COORDINATES TO DCD FILE AT STEP 545000 WRITING COORDINATES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART VELOCITIES SMD 545100 -11.3549 -12.7519 3.87989 0 0 -274.643 PRESSURE: 545100 -11189.7 -111.396 538.524 -111.396 -11900.3 -164.182 525.451 -151.149 -13634.6 GPRESSURE: 545100 780.24 -235.947 285.282 -130.579 130.078 -72.6637 307.427 -14.2548 -1156.91 PRESSAVG: 545100 713.027 -178.803 56.7874 -178.803 525.435 -38.8268 43.0679 -24.7174 -1270.59 GPRESSAVG: 545100 710.949 -174.391 61.9653 -184.252 521.187 -36.6784 45.6585 -33.8547 -1273.14 ENERGY: 545100 6432.5772 12329.0513 5072.4804 260.7686 -113330.6024 1182.3767 2.1788 0.0000 35128.7138 -52922.4555 307.7759 -88051.1693 -52743.2775 309.4148 -12241.5074 -82.1979 456001.4586 -10.7093 -13.6684 SMD 545200 -12.0045 -12.1492 4.19294 0 0 -296.463 PRESSURE: 545200 -11503 34.6751 336.716 34.6751 -11473.9 42.7701 320.495 49.9186 -13927.5 GPRESSURE: 545200 376.571 -3.98332 209.841 -10.2373 777.681 166.177 117.485 143.039 -1697.97 PRESSAVG: 545200 754.844 -182.103 96.1966 -182.103 493.549 -215.53 79.299 -202.509 -1148.18 GPRESSAVG: 545200 753.06 -179.574 98.6562 -180.585 501.543 -215.685 79.8087 -192.546 -1151.29 ENERGY: 545200 6366.4688 12190.1584 5090.9747 251.3593 -113443.7950 1191.1544 2.1163 0.0000 35383.1279 -52968.4352 310.0050 -88351.5631 -52775.2647 309.0581 -12301.4502 -181.2398 455522.8614 33.4054 34.4373 SMD 545300 -12.3221 -11.7333 4.31477 0 0 -304.997 PRESSURE: 545300 -12231.5 197.745 -20.2798 197.745 -11949.9 -15.2922 -33.7829 -8.70623 -13377.9 GPRESSURE: 545300 86.7762 99.2595 -73.3699 182.374 437.918 120.367 -306.623 -10.6187 -1417.63 PRESSAVG: 545300 753.255 -104.708 3.18462 -104.708 464.831 -52.5111 -9.66075 -45.4911 -1196.9 GPRESSAVG: 545300 756.582 -106.035 11.024 -104.259 466.968 -54.6846 -3.58641 -53.4112 -1195.6 ENERGY: 545300 6393.3495 12108.6194 5017.1345 258.4425 -113109.1012 1031.1641 1.9589 0.0000 35377.0034 -52921.4290 309.9513 -88298.4324 -52728.5479 309.7247 -12519.7815 -297.6463 456583.5384 7.0622 9.3181 SMD 545400 -12.2367 -11.7939 4.4449 0 0 -314.108 PRESSURE: 545400 -11716.9 92.1821 97.5969 92.1821 -12417.9 -237.96 90.9425 -230.965 -12629.2 GPRESSURE: 545400 758.965 -137.478 5.94851 -82.3672 181.862 -118.394 -55.3035 -168.269 -858.685 PRESSAVG: 545400 680.213 -125.483 -27.1284 -125.483 510.402 -99.8583 -37.234 -91.071 -1200.02 GPRESSAVG: 545400 682.663 -122.981 -32.5146 -126.007 505.235 -95.7232 -40.5415 -95.3066 -1202.55 ENERGY: 545400 6284.4968 12137.8870 5071.9401 243.4229 -113102.2771 1264.1905 1.8969 0.0000 35173.5718 -52924.8712 308.1690 -88098.4430 -52735.3573 308.6805 -12254.6696 27.3805 455607.4825 -3.1344 -4.8841 SMD 545500 -11.94 -12.6948 4.42234 0 0 -312.609 PRESSURE: 545500 -12095.4 7.51699 191.833 7.51699 -11648.3 -237.222 182.174 -228.704 -13301.1 GPRESSURE: 545500 539.699 -262.847 41.9472 41.5836 724.928 -108.261 -0.415692 -149.921 -1204.83 PRESSAVG: 545500 624.663 -176.463 -47.1441 -176.463 567.974 -177.728 -55.8743 -168.722 -1179.41 GPRESSAVG: 545500 620.573 -183.629 -52.5853 -165.232 558.831 -176.837 -49.8319 -165.087 -1183.92 ENERGY: 545500 6412.2453 12168.2411 5118.6932 251.0342 -113376.5720 1290.2682 2.3260 0.0000 35150.1887 -52983.5753 307.9641 -88133.7640 -52805.3822 308.7540 -12348.2804 19.9327 455061.0067 4.4092 -1.5051 SMD 545600 -12.1428 -12.7324 4.43611 0 0 -313.636 PRESSURE: 545600 -11590.4 -224.226 -113.238 -224.226 -11239.5 -106.131 -109.947 -94.3143 -12699.9 GPRESSURE: 545600 798.099 -88.3771 4.66485 -243.978 982.782 -69.1006 -105.006 -242.037 -533.976 PRESSAVG: 545600 572.079 17.3086 -19.027 17.3086 517.129 -105.766 -20.1838 -94.4903 -1130.89 GPRESSAVG: 545600 577.852 14.0809 -17.4068 -0.0571257 510.323 -112.358 -25.5872 -87.1596 -1120.15 ENERGY: 545600 6357.9248 12185.0756 5048.5306 242.2936 -113395.8991 1304.0508 2.0224 0.0000 35184.6100 -53071.3913 308.2657 -88256.0013 -52879.3397 308.8252 -11843.2753 415.6351 454572.0695 -13.8941 -10.6572 SMD 545700 -11.7121 -12.7911 4.32836 0 0 -306.219 PRESSURE: 545700 -11290.5 -174.641 -100.246 -174.641 -11678.4 -176.812 -93.5207 -162.052 -13461.6 GPRESSURE: 545700 653.248 -107.952 -93.3772 -86.2337 286.253 -110.612 22.9391 -259.999 -1532.75 PRESSAVG: 545700 545.231 -118.504 21.447 -118.504 534.458 -71.6764 29.0483 -56.4399 -1083.16 GPRESSAVG: 545700 539.963 -111.97 18.3988 -107.955 534.29 -73.2944 23.1136 -55.7303 -1082.49 ENERGY: 545700 6348.4794 12140.1708 5093.3349 267.5981 -113033.1540 1098.0884 1.8107 0.0000 35113.5370 -52970.1348 307.6430 -88083.6718 -52781.8719 309.3988 -12143.4699 -197.7491 456553.4637 -1.1557 -2.7459 SMD 545800 -11.5766 -11.9999 4.37134 0 0 -309.275 PRESSURE: 545800 -11505.9 -397.169 208.411 -397.169 -12087.5 10.251 207.994 8.75783 -12971.7 GPRESSURE: 545800 484.102 -222.156 133.901 -221.844 4.25676 111.082 75.0578 21.4314 -1032.44 PRESSAVG: 545800 702.873 -177.836 18.4873 -177.836 533.612 -205.959 21.5375 -198.126 -1218.53 GPRESSAVG: 545800 705.012 -172.361 18.5189 -180.881 541.488 -198.5 25.1738 -199.406 -1223.66 ENERGY: 545800 6459.0571 12171.7833 5098.6982 242.2745 -113382.4201 1157.2224 0.9536 0.0000 35285.3798 -52967.0512 309.1486 -88252.4309 -52780.7932 309.1577 -12188.3696 -181.3589 456955.8362 5.9843 7.6129 SMD 545900 -11.3321 -11.9241 4.41247 0 0 -312.201 PRESSURE: 545900 -11590.1 -553.423 390.939 -553.423 -11442.7 57.5746 384.056 61.6697 -12855.7 GPRESSURE: 545900 446.184 -207.427 287.905 -208.065 392.728 109.165 189.857 191.615 -909.599 PRESSAVG: 545900 625.702 -236.975 -47.6806 -236.975 563.393 -24.0473 -53.534 -20.7409 -1168.13 GPRESSAVG: 545900 629.578 -242.985 -44.1607 -227.207 562.846 -22.9645 -55.3445 -18.6513 -1170.3 ENERGY: 545900 6345.4642 12132.9717 5053.2018 264.2698 -112700.3230 778.6748 1.2787 0.0000 35138.9347 -52985.5273 307.8655 -88124.4620 -52797.2407 309.0244 -11962.8527 -23.5620 457750.2142 6.9874 7.3733 SMD 546000 -11.6692 -12.2951 4.5035 0 0 -318.596 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 546000 -11617.6 -477.038 122.835 -477.038 -11726.6 -28.7129 110.1 -20.9364 -12373.8 GPRESSURE: 546000 654.779 -142.338 -28.1425 -201.32 297.739 60.2847 210.779 -99.156 -485.63 PRESSAVG: 546000 656.819 -178.894 -19.3428 -178.894 498.313 -8.12783 -25.8248 -2.41874 -1148.17 GPRESSAVG: 546000 644.879 -182.497 -26.045 -196.897 507.942 -4.91257 -21.182 -2.87534 -1139.34 TIMING: 546000 CPU: 12685, 0.0232965/step Wall: 12685, 0.0232965/step, 35.2942 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 546000 6451.4274 12102.9553 5031.7617 253.5595 -113179.4026 1279.3246 1.7746 0.0000 35156.3151 -52902.2844 308.0178 -88058.5995 -52711.9435 308.1416 -11905.9854 155.6294 456346.5263 2.3194 4.4925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 546000 WRITING COORDINATES TO DCD FILE AT STEP 546000 WRITING COORDINATES TO RESTART FILE AT STEP 546000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 546000 FINISHED WRITING RESTART VELOCITIES SMD 546100 -12.0495 -12.5874 4.69283 0 0 -331.82 PRESSURE: 546100 -12646.8 -353.795 -268.73 -353.795 -12131.3 -31.698 -286.774 -32.7322 -13872.1 GPRESSURE: 546100 -240.857 -384.453 -160.487 -252.239 260.376 -8.6232 -126.094 25.0903 -1681.95 PRESSAVG: 546100 633.519 -122.951 42.433 -122.951 474.475 3.91868 24.5311 7.54465 -1043.94 GPRESSAVG: 546100 636.684 -118.143 57.1109 -113.231 466.968 1.02108 34.6815 11.4914 -1046.44 ENERGY: 546100 6329.4690 12049.4461 5052.0389 252.4182 -112930.6593 979.1428 2.2740 0.0000 35201.8970 -53063.9734 308.4171 -88265.8704 -52874.1992 308.6899 -12883.3991 -554.1453 457200.1579 21.3513 19.0704 SMD 546200 -11.9447 -12.4922 4.59183 0 0 -324.872 PRESSURE: 546200 -11406.1 16.5062 -6.92267 16.5062 -11529.6 -304.603 -11.9801 -297.441 -13110.4 GPRESSURE: 546200 831.973 46.6891 116.623 -58.5257 944.899 -272.966 156.353 -335.255 -973.982 PRESSAVG: 546200 616.852 -68.0637 -108.632 -68.0637 528.469 42.1441 -120.615 46.5294 -1160.93 GPRESSAVG: 546200 617.589 -71.5861 -116.824 -66.7545 528.427 33.6231 -135.949 30.1319 -1159.69 ENERGY: 546200 6271.6129 12022.0036 5039.3327 250.8506 -113474.6864 1450.8435 1.9873 0.0000 35302.2359 -53135.8200 309.2962 -88438.0558 -52943.2205 308.4418 -12015.3876 267.6297 456121.3012 -5.2028 -4.5569 SMD 546300 -12.1779 -12.4929 4.29435 0 0 -304.273 PRESSURE: 546300 -11554.9 -378.098 -206.014 -378.098 -11389.5 -462.971 -208.059 -458.4 -13303.1 GPRESSURE: 546300 649.676 -287.004 -36.9192 -125.593 723.644 -324.349 44.2501 -295.1 -1335.88 PRESSAVG: 546300 595.712 -155.967 -55.5655 -155.967 558.701 -61.7376 -56.5418 -55.2947 -1176.6 GPRESSAVG: 546300 595.454 -151.537 -54.8059 -160.654 560.807 -62.1464 -63.6632 -42.3869 -1180.28 ENERGY: 546300 6326.7193 12138.8878 5039.7683 252.7780 -113320.2370 1353.0067 1.6264 0.0000 34977.1878 -53230.2626 306.4484 -88207.4505 -53043.4118 308.0837 -12082.4955 12.4797 456107.7393 -7.3956 -8.0061 SMD 546400 -12.2561 -12.8798 4.29978 0 0 -304.72 PRESSURE: 546400 -12286.6 -111.478 -102.464 -111.478 -11611.1 60.7977 -100.257 62.5065 -12653 GPRESSURE: 546400 511.546 -93.8921 -140.011 -28.2732 625.271 -8.0747 149.404 -60.7466 -602.673 PRESSAVG: 546400 639.061 -150.062 37.5213 -150.062 596.87 20.6267 35.7619 20.7749 -1203.44 GPRESSAVG: 546400 640.561 -146.93 37.7112 -147.229 597.794 22.2125 40.7176 31.4829 -1205.91 ENERGY: 546400 6396.6205 12022.0776 4971.3313 254.3350 -113628.6875 1471.1602 0.5857 0.0000 35266.6369 -53245.9403 308.9843 -88512.5772 -53058.2989 307.6651 -12183.5418 178.0480 455704.0680 10.8301 10.8154 SMD 546500 -11.9046 -12.7208 4.06712 0 0 -288.624 PRESSURE: 546500 -11967.5 -283.756 49.4306 -283.756 -10826.1 376.169 55.0309 376.282 -13032.5 GPRESSURE: 546500 703.687 -52.5687 108.13 -163.461 1030.3 -9.6798 -11.3792 0.792151 -1121.54 PRESSAVG: 546500 602.013 -83.2182 -15.5019 -83.2182 490.653 76.7688 -12.4568 74.741 -1018.55 GPRESSAVG: 546500 612.084 -86.1778 -13.4967 -87.1364 490.835 73.4867 -16.0913 61.0912 -1018.77 ENERGY: 546500 6316.3818 12270.2460 4979.5610 222.4621 -113571.7118 1446.5297 1.6655 0.0000 35052.6871 -53282.1786 307.1098 -88334.8657 -53101.2659 308.0138 -11942.0438 204.1484 455542.4803 24.7040 28.0498 SMD 546600 -12.3299 -12.5727 4.17516 0 0 -296.2 PRESSURE: 546600 -11518.2 -341.854 17.9542 -341.854 -12170.5 -74.3049 15.4736 -70.4526 -13283.3 GPRESSURE: 546600 580.328 -207.566 32.6037 -307.118 129.179 23.2055 -36.4936 41.669 -1290.24 PRESSAVG: 546600 590.37 -194.48 13.9958 -194.48 607.944 59.8856 15.9135 62.051 -1112 GPRESSAVG: 546600 576.939 -191.083 10.5811 -190.013 605.221 60.2888 18.651 71.1838 -1099.75 ENERGY: 546600 6400.2000 12236.8339 5013.6763 224.0274 -113203.2293 1088.9413 1.0653 0.0000 34946.0758 -53292.4093 306.1758 -88238.4851 -53111.8264 308.1617 -12323.9708 -193.5766 456470.8967 28.7706 27.4686 SMD 546700 -12.1272 -12.6562 4.62832 0 0 -327.754 PRESSURE: 546700 -11513 -44.6459 3.37529 -44.6459 -11700.4 80.6216 -8.2867 85.6733 -12940.9 GPRESSURE: 546700 837.685 -132.294 -66.0579 9.56366 604.92 -85.6301 20.9246 1.02395 -931.616 PRESSAVG: 546700 577.771 -145.873 -84.3579 -145.873 540.986 -17.6863 -90.0115 -12.6914 -1157.78 GPRESSAVG: 546700 580.754 -152.867 -86.6381 -153.925 547.636 -4.1353 -86.4647 -22.3401 -1171.41 ENERGY: 546700 6343.6285 12110.6029 5068.7854 252.5553 -113554.9337 1472.8224 1.8901 0.0000 34931.7286 -53372.9205 306.0501 -88304.6491 -53192.1017 306.8677 -12051.4244 170.3299 456729.0792 -13.0078 -14.3399 SMD 546800 -12.4454 -12.3504 4.33773 0 0 -307.634 PRESSURE: 546800 -11954.8 -218.727 -161.798 -218.727 -12098.1 360.985 -170.445 359.792 -13359.9 GPRESSURE: 546800 591.186 -230.987 28.7651 -38.2041 271.319 173.127 -61.015 213.709 -1560.17 PRESSAVG: 546800 643.866 -204.136 126.128 -204.136 579.411 40.048 117.295 42.7334 -1207.27 GPRESSAVG: 546800 648.713 -202.085 132.443 -200.492 579.676 32.2453 123.024 51.0064 -1207.24 ENERGY: 546800 6277.2068 12217.0113 5041.8624 253.8833 -113190.2436 1224.3988 1.8206 0.0000 34866.7737 -53307.2866 305.4810 -88174.0604 -53119.6618 307.4351 -12470.9203 -232.5548 457178.3087 5.3354 7.0514 SMD 546900 -12.7046 -12.2167 4.32481 0 0 -306.806 PRESSURE: 546900 -11790.2 -202.395 122.688 -202.395 -11172.4 290.793 112.332 286.681 -13683.4 GPRESSURE: 546900 797.788 -199.079 84.6262 -276.109 1058.77 276.397 86.9978 206.036 -1298.35 PRESSAVG: 546900 598.833 -141.785 52.1986 -141.785 518.654 70.8941 43.0568 66.7934 -1143.79 GPRESSAVG: 546900 586.085 -144.317 40.1892 -133.1 520.667 71.8113 41.4904 65.282 -1139.41 ENERGY: 546900 6307.9183 12163.7194 5047.1395 256.7260 -113524.3829 1386.8509 2.2046 0.0000 35071.5023 -53288.3220 307.2747 -88359.8243 -53102.1325 308.1331 -12215.3177 186.0704 455910.9155 -8.7660 -10.8865 SMD 547000 -12.333 -12.6755 4.37775 0 0 -310.554 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 547000 -12721.9 -105.537 302.732 -105.537 -12097.9 278.828 296.194 278.671 -13092 GPRESSURE: 547000 160.611 -215.887 -1.86085 -171.189 506.317 128.054 82.9358 296.401 -985.846 PRESSAVG: 547000 624.097 -106.07 83.5985 -106.07 489.645 24.7328 76.712 24.08 -1063.52 GPRESSAVG: 547000 631.561 -113.326 89.4331 -103.346 482.822 14.7091 71.191 28.5363 -1068.76 TIMING: 547000 CPU: 12708.2, 0.0232626/step Wall: 12708.2, 0.0232626/step, 35.2363 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 547000 6295.7383 12046.5524 5068.5037 256.8096 -113343.0349 1264.6557 1.1493 0.0000 35054.8147 -53354.8110 307.1285 -88409.6257 -53164.7083 307.1302 -12637.2527 -106.3061 457011.1387 16.7413 15.2080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 547000 WRITING COORDINATES TO DCD FILE AT STEP 547000 WRITING COORDINATES TO RESTART FILE AT STEP 547000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 547000 FINISHED WRITING RESTART VELOCITIES SMD 547100 -12.4144 -12.7056 4.21324 0 0 -299.194 PRESSURE: 547100 -11618.5 110.531 364.894 110.531 -12002.6 -191.227 360.115 -188.826 -12953.4 GPRESSURE: 547100 761.135 138.902 16.8129 -42.1952 334.2 -217.476 11.5418 -143.047 -978.368 PRESSAVG: 547100 502.085 -102.961 47.4974 -102.961 608.751 -55.0859 41.9352 -51.8232 -1055.2 GPRESSAVG: 547100 495.508 -96.911 44.5072 -120.199 605.688 -46.2238 43.9603 -52.6345 -1049.33 ENERGY: 547100 6327.8171 12195.6002 4990.8596 250.8002 -113282.1847 1141.2424 0.6637 0.0000 35019.7477 -53355.4538 306.8212 -88375.2015 -53172.1535 307.5249 -12191.4909 38.9889 456590.4201 18.5463 17.2874 SMD 547200 -12.5827 -12.4909 4.08957 0 0 -290.67 PRESSURE: 547200 -11556.7 96.2778 235.913 96.2778 -10826.3 71.4411 229.839 80.2987 -12957.1 GPRESSURE: 547200 490.848 198.345 23.9268 104.549 763.69 -66.4385 -87.7194 57.2378 -838.62 PRESSAVG: 547200 445.614 16.1239 151.88 16.1239 641.583 -40.9951 145.947 -35.2969 -1063.97 GPRESSAVG: 547200 449.262 18.5356 159.458 26.5016 638.779 -45.9982 136.58 -48.308 -1067.85 ENERGY: 547200 6320.1729 12149.7097 5002.0323 245.9741 -113426.1193 1337.8657 0.9967 0.0000 35045.2829 -53324.0851 307.0450 -88369.3680 -53142.4429 307.6502 -11780.0299 138.6394 455647.3585 7.7437 6.7320 SMD 547300 -12.1795 -12.491 4.21733 0 0 -299.617 PRESSURE: 547300 -12018.7 -111.141 653.118 -111.141 -11098.3 221.443 650.559 224.773 -13366.1 GPRESSURE: 547300 144.087 -140.374 280.821 -44.1225 898.883 132.337 215.689 23.073 -799.569 PRESSAVG: 547300 347.179 -97.659 120.417 -97.659 750.749 -17.0044 117.871 -9.33505 -1157.93 GPRESSAVG: 547300 353.768 -102.043 113.343 -92.1094 754.476 -10.3696 123.479 -4.39557 -1153.03 ENERGY: 547300 6306.0426 12178.9427 4955.6450 243.9663 -113546.7629 1354.6892 0.4479 0.0000 35186.8901 -53320.1390 308.2856 -88507.0291 -53133.8285 308.0209 -12161.0416 81.1336 454122.9311 -20.0020 -14.9283 SMD 547400 -12.3376 -12.1761 4.01639 0 0 -285.725 PRESSURE: 547400 -11595.8 -33.9361 292.241 -33.9361 -11636.5 179.113 285.497 172.459 -13109.7 GPRESSURE: 547400 454.879 62.071 261.271 15.5794 431.234 135.303 17.7705 -196.909 -757.568 PRESSAVG: 547400 544.208 -41.8842 196.803 -41.8842 618.617 -41.547 194.697 -45.1906 -1189.11 GPRESSAVG: 547400 544.707 -43.9231 197.265 -53.492 624.289 -42.5949 200.203 -42.2715 -1192.92 ENERGY: 547400 6387.3039 12228.3173 5012.6556 245.7901 -113540.1244 1282.6259 1.4958 0.0000 34986.0994 -53395.8365 306.5264 -88381.9359 -53217.4060 308.0170 -12114.0066 42.8485 454746.9793 -8.7621 -7.9732 SMD 547500 -12.5586 -12.3909 4.17111 0 0 -296.544 PRESSURE: 547500 -11610.5 -70.2333 -132.58 -70.2333 -11366.4 -260.171 -146.544 -273.133 -13752.4 GPRESSURE: 547500 680.441 -98.468 -111.751 -53.1523 506.396 -237.219 -65.6835 -165.677 -1502.38 PRESSAVG: 547500 594.522 -151.516 187.987 -151.516 653.028 -81.1146 177.793 -90.6509 -1266.06 GPRESSAVG: 547500 586.057 -141.852 189.232 -139.052 644.648 -82.0331 180.06 -96.5065 -1260.62 ENERGY: 547500 6288.9549 12059.5780 5048.5247 261.0849 -113390.1995 1324.3604 2.1195 0.0000 34988.2062 -53417.3709 306.5449 -88405.5771 -53230.9913 307.2583 -12243.1095 -105.1792 454770.6949 -6.1712 -9.9698 SMD 547600 -11.9655 -12.4422 4.12408 0 0 -293.346 PRESSURE: 547600 -12143.9 183.63 325.39 183.63 -11351.5 42.2073 309.381 41.7856 -13458.7 GPRESSURE: 547600 305.042 47.558 148.019 85.0771 510.158 -32.5593 354.53 110.439 -1404.29 PRESSAVG: 547600 588.751 -56.1234 79.3334 -56.1234 644.688 -54.3715 62.4593 -60.7037 -1178.55 GPRESSAVG: 547600 592.366 -64.9356 80.1265 -48.6411 641.116 -57.2813 66.5286 -53.6645 -1179.78 ENERGY: 547600 6312.3792 12109.4305 5024.4016 265.0000 -113197.0027 1044.6515 2.2449 0.0000 35100.6505 -53338.2446 307.5301 -88438.8950 -53147.6919 307.3256 -12318.0032 -196.3625 454777.5663 18.2954 17.9000 SMD 547700 -12.023 -12.4112 4.2182 0 0 -299.954 PRESSURE: 547700 -11396.9 -275.929 140.729 -275.929 -11456.7 -211.78 125.786 -215.471 -12467.7 GPRESSURE: 547700 1010.1 -257.077 192.219 -86.5755 706.583 -106.407 -110.988 -441.083 -519.967 PRESSAVG: 547700 486.911 -175.055 125.587 -175.055 597.904 -93.2577 109.136 -94.9658 -1096.07 GPRESSAVG: 547700 498.798 -170.191 121.607 -188.13 596.398 -89.0333 95.6471 -103.051 -1092.29 ENERGY: 547700 6281.3122 12184.6477 5031.2208 242.7214 -113540.6851 1259.4363 1.6564 0.0000 35158.2637 -53381.4266 308.0348 -88539.6903 -53193.0565 307.8218 -11773.7740 398.9068 454120.1200 -3.7531 0.9687 SMD 547800 -11.8353 -12.6479 4.33062 0 0 -307.835 PRESSURE: 547800 -11933 -388.615 554.052 -388.615 -11738.3 -650.782 538.319 -646.992 -13152.3 GPRESSURE: 547800 464.464 -508.215 279.928 -246.865 272.089 -461.482 370.471 -307.714 -1021.75 PRESSAVG: 547800 440.176 -226.731 63.8296 -226.731 626.045 -160.114 47.7327 -160.024 -1062.5 GPRESSAVG: 547800 433.663 -227.128 61.9017 -230.347 637.849 -155.376 56.5784 -148.233 -1070.56 ENERGY: 547800 6421.5627 12153.4302 5002.6732 252.5285 -113183.6310 1044.3796 1.6684 0.0000 34997.8416 -53309.5470 306.6293 -88307.3885 -53120.8324 307.8296 -12274.5115 -95.0662 454250.1389 1.2398 0.3163 SMD 547900 -11.9177 -12.1892 4.21521 0 0 -299.886 PRESSURE: 547900 -12178.8 -136.338 38.4473 -136.338 -11874.2 -236.752 16.4095 -220.68 -13648.5 GPRESSURE: 547900 527.578 -12.7877 117.57 -223.975 486.959 -214.209 8.36573 -115.326 -1379.16 PRESSAVG: 547900 522.081 -92.7832 44.3539 -92.7832 627.447 -208.046 27.989 -200.385 -1099.98 GPRESSAVG: 547900 520.154 -89.1799 48.7309 -86.1789 622.297 -216.02 33.7614 -204.217 -1100.24 ENERGY: 547900 6339.3167 12157.1800 4969.4771 232.6014 -113236.7485 1135.7794 4.0493 0.0000 35123.1330 -53275.2116 307.7270 -88398.3446 -53090.7417 307.6390 -12567.1491 -121.5423 455504.9609 16.5154 14.0695 SMD 548000 -12.0218 -11.8666 4.21899 0 0 -300.218 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 548000 -11416.5 -509.37 9.53868 -509.37 -10612.6 -85.4414 0.67187 -74.666 -12464.2 GPRESSURE: 548000 993.288 -71.2123 80.8532 -100.693 956.28 -74.443 263.455 -122.089 -425.998 PRESSAVG: 548000 546.988 -231.274 88.122 -231.274 535.37 -214.812 72.4811 -200.79 -1129.19 GPRESSAVG: 548000 540.146 -234.044 86.6716 -228.315 534.393 -208.24 65.1449 -202.544 -1122.86 TIMING: 548000 CPU: 12731.5, 0.0232635/step Wall: 12731.5, 0.0232635/step, 35.2313 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 548000 6226.3169 12186.4877 4994.4707 247.0431 -113410.0437 1293.9854 1.8527 0.0000 35265.4452 -53194.4420 308.9739 -88459.8872 -53010.6629 308.6307 -11497.7712 507.8564 455138.7373 -15.6102 -16.1081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 548000 WRITING COORDINATES TO DCD FILE AT STEP 548000 WRITING COORDINATES TO RESTART FILE AT STEP 548000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 548000 FINISHED WRITING RESTART VELOCITIES SMD 548100 -12.0882 -12.0713 4.27051 0 0 -303.867 PRESSURE: 548100 -11487 -449.546 322.705 -449.546 -11598 -184.601 312.899 -173.759 -13402.7 GPRESSURE: 548100 552.639 -315.209 310.611 -136.763 502.626 -25.5854 130.443 -100.102 -1452.77 PRESSAVG: 548100 627.006 -188.097 -15.3771 -188.097 527.268 -98.9938 -22.5399 -85.4346 -1107.58 GPRESSAVG: 548100 632.558 -184.123 -13.2764 -187.568 531.604 -102.679 -21.7658 -82.6181 -1107.04 ENERGY: 548100 6416.2197 12138.7320 5011.6420 247.3803 -113120.0915 1043.3752 1.7186 0.0000 35032.4971 -53228.5264 306.9330 -88261.0235 -53047.2778 308.1448 -12162.5544 -132.5006 455703.7234 15.5631 19.0396 SMD 548200 -12.0992 -12.6048 4.41531 0 0 -313.997 PRESSURE: 548200 -11866.9 -108.192 559.13 -108.192 -11544.7 -108.377 553.261 -104.202 -13319.2 GPRESSURE: 548200 691.837 -9.68084 419.427 -47.2634 857.366 -60.9342 337.577 -218.6 -1285.18 PRESSAVG: 548200 686.899 -209.723 128.755 -209.723 482.755 -134.322 123.217 -129.748 -1243.4 GPRESSAVG: 548200 692.647 -217.3 132.513 -211.401 483.112 -130.296 115.44 -119.656 -1248.47 ENERGY: 548200 6416.9945 12197.5700 4976.7076 253.7945 -113168.2366 902.7084 2.0614 0.0000 35290.1126 -53128.2877 309.1900 -88418.4003 -52948.3152 308.2586 -12243.5857 88.0080 455592.4799 -24.5813 -24.2383 LDB: ============= START OF LOAD BALANCING ============== 12780.5 LDB: ============== END OF LOAD BALANCING =============== 12780.5 SMD 548300 -12.0685 -12.2051 4.66807 0 0 -331.628 PRESSURE: 548300 -11953.1 -457.178 74.6006 -457.178 -11363 -371.437 72.7603 -373.121 -13329.1 GPRESSURE: 548300 767.163 -263.318 27.4746 -293.554 796.337 -195.938 117.942 -162.828 -1343.19 PRESSAVG: 548300 590.787 -166.079 169.395 -166.079 465.725 -122.799 162.405 -120.033 -1074.77 GPRESSAVG: 548300 582.573 -174.527 160.517 -171.225 472.838 -120.272 176.501 -128.168 -1078.3 ENERGY: 548300 6316.5652 12130.6734 5016.2840 245.2562 -113052.8024 1018.2704 1.3160 0.0000 35205.9736 -53118.4635 308.4528 -88324.4371 -52930.9745 308.8286 -12215.0365 73.4360 454966.7859 -6.0868 -7.6286 LDB: ============= START OF LOAD BALANCING ============== 12782.8 LDB: TIME 12782.8 LOAD: AVG 1.53902 MAX 1.58235 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25589 LDB: TIME 12782.8 LOAD: AVG 1.53902 MAX 1.58235 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25589 LDB: ============== END OF LOAD BALANCING =============== 12782.8 SMD 548400 -12.3458 -11.7039 4.42264 0 0 -314.646 PRESSURE: 548400 -12063.2 -308.485 -294.143 -308.485 -11800.6 -353.511 -303.571 -351.027 -13395.7 GPRESSURE: 548400 355.512 -189.551 -241.299 -137.514 310.51 -220.834 -355.141 -106.51 -1455.03 PRESSAVG: 548400 500.959 -123.199 18.0876 -123.199 596.523 -193.756 13.1899 -191.753 -1060.71 GPRESSAVG: 548400 512.812 -114.934 20.6251 -120.147 586.822 -195.57 6.37943 -187.833 -1061.71 ENERGY: 548400 6309.9683 12236.3658 4964.4810 226.9244 -113310.4644 1120.1722 1.1863 0.0000 35368.6144 -53082.7520 309.8778 -88451.3664 -52895.7614 309.3741 -12419.8301 -263.0013 455419.1534 12.2575 12.6400 SMD 548500 -12.2321 -12.0551 4.61181 0 0 -327.858 PRESSURE: 548500 -12132.8 -296.922 -245.557 -296.922 -11775.7 26.0996 -252.533 35.0903 -13663.8 GPRESSURE: 548500 114.831 -159.284 -248.878 -110.232 421.26 254.497 -185.07 217.668 -1788.66 PRESSAVG: 548500 500.466 -133.504 -88.5966 -133.504 600.415 -92.9434 -95.3409 -89.8734 -1059.31 GPRESSAVG: 548500 497.034 -126.092 -93.4823 -141.217 603.967 -90.4935 -96.065 -98.2269 -1054.38 ENERGY: 548500 6367.0210 12262.2952 4980.3313 237.5134 -113064.5916 866.1304 1.4685 0.0000 35249.0590 -53100.7727 308.8303 -88349.8318 -52914.3289 309.3167 -12524.0895 -417.5213 455695.2485 13.8568 15.5389 SMD 548600 -12.3479 -12.4701 4.46654 0 0 -317.834 PRESSURE: 548600 -11759.2 -291.283 177.596 -291.283 -11373.9 -166.326 166.312 -156.689 -12939.4 GPRESSURE: 548600 721.31 -262.778 244.138 -463.751 797.974 -67.5249 285.82 -8.83324 -888.563 PRESSAVG: 548600 558.853 -169.705 -11.677 -169.705 523.27 -115.133 -23.4349 -105.556 -1070.67 GPRESSAVG: 548600 558.236 -180.261 -6.9173 -165.459 530.929 -129.457 -5.52137 -107.348 -1078.14 ENERGY: 548600 6309.7900 12155.4328 4974.5975 236.7041 -113277.0023 1127.9749 1.0622 0.0000 35327.0195 -53144.4213 309.5134 -88471.4408 -52958.0416 308.1914 -12024.1551 210.2405 454077.5542 3.8162 3.6766 SMD 548700 -12.3737 -12.3046 4.19484 0 0 -299.027 PRESSURE: 548700 -11315.9 241.222 30.1935 241.222 -11995.8 -576.166 22.537 -573.16 -12651.1 GPRESSURE: 548700 670.721 79.7004 109.076 -1.85135 549.556 -310.368 183.259 -147.82 -861.89 PRESSAVG: 548700 645.85 -190.278 -67.5275 -190.278 513.875 -112.266 -75.8952 -104.408 -1204.52 GPRESSAVG: 548700 639.405 -193.92 -58.1577 -192.108 511.507 -104.74 -95.8898 -101.788 -1198.3 ENERGY: 548700 6381.3119 12208.6551 5042.5927 243.7449 -113309.0400 1163.5587 0.5097 0.0000 35155.5025 -53113.1643 308.0106 -88268.6668 -52931.8238 308.4635 -11987.6084 119.4624 453746.5800 -14.9305 -15.7955 SMD 548800 -12.1894 -12.3858 4.37307 0 0 -311.479 PRESSURE: 548800 -11565.3 298.442 -67.3164 298.442 -12442.4 -36.3328 -76.2747 -35.2672 -12825.7 GPRESSURE: 548800 763.679 199.985 144.181 135.647 383.862 27.3604 16.2795 90.31 -1115.91 PRESSAVG: 548800 784.626 -59.4002 -7.04736 -59.4002 442.268 13.0061 -16.2145 16.2683 -1130.93 GPRESSAVG: 548800 784.537 -54.602 -8.40584 -57.041 438.776 15.0905 -12.1159 15.7598 -1128.93 ENERGY: 548800 6367.4755 12111.4213 4992.4190 253.4085 -113252.5528 1095.2970 0.8514 0.0000 35352.3157 -53079.3644 309.7350 -88431.6802 -52891.7365 308.7393 -12277.8130 10.5428 454892.7640 31.9869 31.4609 SMD 548900 -12.4631 -12.1454 4.35795 0 0 -310.498 PRESSURE: 548900 -11315.3 -172.986 -94.944 -172.986 -12200 -171.627 -101.522 -174.907 -13314.3 GPRESSURE: 548900 707.226 -170.586 -16.566 -154.04 190.084 -133.358 -30.8453 -34.0441 -1148.82 PRESSAVG: 548900 845.151 -46.0686 44.3381 -46.0686 414.905 -11.408 35.766 -13.6496 -1201.37 GPRESSAVG: 548900 838.812 -39.9305 45.2026 -47.6929 416.919 -18.7972 31.6983 -7.6825 -1204.09 ENERGY: 548900 6395.1796 12257.4648 5038.8574 222.9072 -113071.9980 957.3681 0.7037 0.0000 35068.2405 -53131.2768 307.2461 -88199.5173 -52946.1870 308.6245 -12276.5373 -83.8366 454815.6072 19.5604 17.2154 SMD 549000 -12.2462 -11.6708 4.27617 0 0 -304.886 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 549000 -11780.5 -6.58451 46.2165 -6.58451 -12281.5 -302.836 34.2586 -300.572 -13505.7 GPRESSURE: 549000 389.961 -107.008 19.6836 -19.526 15.5762 -318.534 146.055 -269.559 -1501.52 PRESSAVG: 549000 705.701 -66.8276 9.484 -66.8276 528.243 -86.6874 -1.89769 -86.2246 -1259 GPRESSAVG: 549000 710.365 -68.636 6.39734 -69.2406 514.629 -81.6213 -6.15263 -96.4383 -1250.88 TIMING: 549000 CPU: 12754.7, 0.0231784/step Wall: 12754.7, 0.0231784/step, 35.096 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 549000 6378.0017 12265.8255 4985.4287 230.6076 -113039.6316 870.0175 0.7011 0.0000 35190.0188 -53119.0307 308.3131 -88309.0495 -52926.1484 309.3742 -12522.5838 -365.3284 455071.8641 -8.3509 -8.6277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 549000 WRITING COORDINATES TO DCD FILE AT STEP 549000 WRITING COORDINATES TO RESTART FILE AT STEP 549000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 549000 FINISHED WRITING RESTART VELOCITIES SMD 549100 -11.8873 -12.0666 4.40614 0 0 -313.985 PRESSURE: 549100 -10973.3 -377.194 278.847 -377.194 -11487.9 -5.84415 265.887 -3.93313 -12902.6 GPRESSURE: 549100 983.059 -34.9881 44.1842 -404.069 673.284 -103.028 252.432 -118.397 -908.28 PRESSAVG: 549100 765.693 -60.8757 20.774 -60.8757 453.714 -41.5366 7.62912 -39.5932 -1145.85 GPRESSAVG: 549100 769.182 -61.326 18.8947 -66.4116 464.392 -39.6307 13.943 -38.7599 -1154.73 ENERGY: 549100 6459.2223 12169.3933 5008.4484 231.2958 -113411.7913 1209.1595 0.9242 0.0000 35121.3484 -53211.9994 307.7114 -88333.3478 -53028.7189 308.7537 -11787.9261 249.3545 454604.7387 24.5190 26.2816 SMD 549200 -12.2733 -12.0341 4.48983 0 0 -319.869 PRESSURE: 549200 -11312.9 -216.763 132.251 -216.763 -11597.6 24.7298 124.723 33.2836 -13037.1 GPRESSURE: 549200 762.329 -120.827 188.93 -276.283 448.533 98.7308 189.562 -83.9101 -1196.44 PRESSAVG: 549200 712.645 40.5842 -19.8262 40.5842 352.559 11.8448 -28.2232 19.9077 -1155.23 GPRESSAVG: 549200 713.677 39.1549 -19.0074 42.8383 351.447 6.88026 -35.8555 25.8817 -1151.8 ENERGY: 549200 6417.5129 12197.4047 5079.9184 247.0128 -113388.3257 1074.2521 1.2509 0.0000 35156.5963 -53214.3776 308.0202 -88370.9739 -53028.4681 307.7127 -11982.5541 4.8073 455546.2224 -30.0073 -28.8926 SMD 549300 -12.521 -11.8831 4.71235 0 0 -335.399 PRESSURE: 549300 -11677.5 101.27 -292.765 101.27 -11894.1 62.5306 -296.45 69.6052 -12640.6 GPRESSURE: 549300 458.981 175.328 -275.322 163.035 373.996 72.6961 -142.318 28.4179 -837.86 PRESSAVG: 549300 670.681 -26.5831 26.8252 -26.5831 456.482 23.3703 20.1089 31.6528 -1073.79 GPRESSAVG: 549300 670.846 -27.8961 35.1677 -14.6279 459.514 27.0955 28.2925 23.1297 -1078.18 ENERGY: 549300 6315.8823 12244.8252 5126.2760 233.0102 -113725.4447 1298.6721 0.8630 0.0000 35251.9293 -53253.9867 308.8555 -88505.9160 -53069.4291 309.0282 -12070.7339 -1.6275 455059.4650 17.7898 17.3943 SMD 549400 -11.9835 -12.4916 4.71854 0 0 -335.899 PRESSURE: 549400 -11795.2 -61.3484 -165.944 -61.3484 -11602.4 -374.651 -168.34 -369.746 -13078.8 GPRESSURE: 549400 432.639 53.7946 -194.928 17.7862 450.071 -355.964 -47.6277 -112.301 -1144.61 PRESSAVG: 549400 612.943 19.3891 -69.1615 19.3891 501.91 -51.6021 -74.2907 -45.4759 -1072.09 GPRESSAVG: 549400 614.469 17.6618 -79.8723 4.23527 490.266 -46.5838 -72.3768 -38.4002 -1068.6 ENERGY: 549400 6435.8814 12108.9938 4984.1724 250.3349 -113275.6706 1022.9937 0.2925 0.0000 35126.8912 -53346.1108 307.7600 -88473.0020 -53168.2081 308.5031 -12158.7792 -87.3013 454986.6516 14.2559 12.0437 SMD 549500 -12.736 -12.3658 4.33515 0 0 -309.331 PRESSURE: 549500 -11644.5 -199.183 -33.541 -199.183 -11554.6 -63.9107 -40.4875 -56.6723 -12554.9 GPRESSURE: 549500 835.372 47.5624 -34.0654 156.443 695.621 -61.4876 -97.9738 -78.79 -528.81 PRESSAVG: 549500 534.526 -62.9252 -3.53771 -62.9252 447.965 6.56074 -10.1854 13.973 -948.026 GPRESSAVG: 549500 531.795 -64.0058 -0.0443465 -54.1952 456.449 -1.95668 -16.5357 21.7055 -947.611 ENERGY: 549500 6413.0606 12131.2952 5024.1862 268.5572 -113409.5105 1148.5053 0.8451 0.0000 35117.7141 -53305.3468 307.6796 -88423.0610 -53119.2106 308.2938 -11917.9945 334.0612 454422.4816 11.4887 13.5444 SMD 549600 -12.3216 -12.375 4.43239 0 0 -316.157 PRESSURE: 549600 -11251.4 -79.1474 -323.852 -79.1474 -11663.3 -267.768 -325.753 -248.491 -13061.2 GPRESSURE: 549600 1006.58 59.797 -57.3682 -226.802 660.221 -255.645 -123.316 64.3076 -783.918 PRESSAVG: 549600 494.992 11.6361 -98.2563 11.6361 487.84 67.8251 -101.794 80.495 -1085.21 GPRESSAVG: 549600 497.354 18.7174 -98.1043 1.2012 484.136 79.7217 -99.7324 72.5138 -1086.69 ENERGY: 549600 6403.4615 12144.9361 5076.9299 270.2194 -113474.1938 1221.2569 1.1182 0.0000 35090.9366 -53265.3353 307.4450 -88356.2719 -53071.5002 307.6489 -11991.9774 294.2929 455145.4684 -34.1269 -35.0682 SMD 549700 -12.2298 -12.4246 4.35816 0 0 -311.068 PRESSURE: 549700 -12260.2 -7.74467 172.191 -7.74467 -12060.3 330.139 172.447 334.099 -13501.6 GPRESSURE: 549700 310.727 -9.07886 130.761 16.6228 367.809 210.688 180.561 26.7486 -1212.69 PRESSAVG: 549700 594.117 64.1778 -93.0498 64.1778 454.029 41.6539 -93.6564 52.1801 -1002.07 GPRESSAVG: 549700 589.299 61.1609 -90.2203 71.1486 454.624 23.6664 -91.3558 63.9524 -1002.39 ENERGY: 549700 6429.0020 12257.9574 5008.9445 240.2979 -113628.4842 1090.5967 0.4439 0.0000 35242.6359 -53358.6059 308.7741 -88601.2418 -53169.0342 308.6670 -12607.3651 -178.0501 453896.1651 15.3603 13.8427 SMD 549800 -12.6812 -12.268 4.35001 0 0 -310.572 PRESSURE: 549800 -11717.6 221.907 196.406 221.907 -11592 -167.671 193.268 -172.565 -13676.2 GPRESSURE: 549800 676.942 250.129 124.826 44.9432 716.921 -26.1177 69.8768 76.1945 -1599.85 PRESSAVG: 549800 630.162 96.1868 -17.1067 96.1868 574.229 7.39077 -18.0993 7.42464 -1172.94 GPRESSAVG: 549800 633.665 96.0595 -17.9478 90.6771 573.844 17.4818 -16.814 -6.23544 -1168.32 ENERGY: 549800 6388.1152 12233.1664 5071.3931 254.0202 -113490.1963 1143.9087 0.7911 0.0000 35094.4504 -53304.3512 307.4757 -88398.8016 -53116.9967 308.0627 -12328.5978 -68.6628 454762.5660 10.4850 13.0626 SMD 549900 -12.3163 -12.4839 4.60259 0 0 -328.19 PRESSURE: 549900 -11284.3 -42.0492 -94.3816 -42.0492 -10969.7 -71.5203 -106.568 -74.2671 -13184.3 GPRESSURE: 549900 1036.89 -78.2088 -145.81 102.383 1172.7 172.112 -197.068 65.8543 -1211.12 PRESSAVG: 549900 669.547 72.5333 -67.2025 72.5333 498.049 -16.5848 -76.4353 -20.5442 -1180.86 GPRESSAVG: 549900 677.575 77.5694 -62.6645 79.0293 495.961 -18.3396 -77.9985 -19.1365 -1185.6 ENERGY: 549900 6355.3066 12299.1569 5097.3122 246.3188 -113795.4931 1483.2879 1.7990 0.0000 35043.2672 -53269.0446 307.0273 -88312.3118 -53087.8980 308.9934 -11812.7545 332.8237 453859.7905 -4.4199 -4.0199 SMDTITLE: TS CURRENT_POSITION FORCE SMD 550000 -11.9856 -12.3443 4.13427 0 0 -295.722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 550000 -11072.6 -168.14 13.3955 -168.14 -11614.4 78.5853 8.02468 67.6794 -13220.1 GPRESSURE: 550000 1255.78 1.31235 13.6711 -140.822 693.327 -7.36567 101.279 190.135 -1219.49 PRESSAVG: 550000 725.93 59.6763 -150.367 59.6763 513.686 58.0034 -158.133 46.7237 -1201.08 GPRESSAVG: 550000 718.621 50.414 -156.539 52.9486 518.802 58.0407 -160.7 40.5024 -1204.99 TIMING: 550000 CPU: 12777.8, 0.0231606/step Wall: 12777.8, 0.0231606/step, 35.0626 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550000 6386.4833 12116.8405 4989.6157 265.8240 -113411.4492 1180.9998 0.7611 0.0000 35126.7769 -53344.1479 307.7590 -88470.9248 -53159.8550 307.6895 -11969.0067 243.2071 454522.3013 12.8459 10.8123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550000 WRITING COORDINATES TO DCD FILE AT STEP 550000 WRITING COORDINATES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART VELOCITIES SMD 550100 -12.3281 -12.3785 4.26026 0 0 -304.545 PRESSURE: 550100 -11821.6 59.518 -378.678 59.518 -11709 -229.769 -379.327 -249.407 -13116 GPRESSURE: 550100 437.212 -30.4564 -313.832 94.2503 251.815 -98.0959 -161.152 -141.034 -926.244 PRESSAVG: 550100 710.138 -6.56129 -140.212 -6.56129 375.832 58.3159 -145.77 44.8504 -1102.22 GPRESSAVG: 550100 708.819 -3.7907 -138.393 -0.835843 370.881 56.8433 -138.367 50.8135 -1090.77 ENERGY: 550100 6358.0896 12151.8539 4994.1729 261.5302 -113365.1442 989.6538 1.5117 0.0000 35325.1938 -53283.1383 309.4974 -88608.3321 -53097.3329 308.0634 -12215.5282 -79.0723 454522.2382 -5.4153 -3.6898 SMD 550200 -12.6717 -12.33 4.51066 0 0 -322.012 PRESSURE: 550200 -12379.1 128.877 -107.424 128.877 -11552.4 505.528 -111.505 490.331 -13247.8 GPRESSURE: 550200 183.801 -17.0134 -24.974 159.494 463.468 388.469 -76.437 171.537 -1223.27 PRESSAVG: 550200 638.769 93.1206 -57.0947 93.1206 570.232 12.2962 -57.8238 -5.08153 -1164.69 GPRESSAVG: 550200 646.344 92.1866 -47.2858 87.8809 573.519 14.1481 -60.0582 -5.02015 -1170.38 ENERGY: 550200 6437.5084 12110.3474 5069.3588 251.6199 -113471.0390 1059.6812 1.5651 0.0000 35244.4519 -53296.5063 308.7900 -88540.9581 -53110.5938 309.1583 -12393.0646 -192.0003 453689.8064 14.7698 16.4930 SMD 550300 -13.0216 -12.5424 4.47612 0 0 -319.682 PRESSURE: 550300 -11880.1 -66.13 -547.493 -66.13 -11871.2 202.149 -556.298 190.142 -13498.4 GPRESSURE: 550300 389.551 89.0764 -199.014 138.615 118.588 -163.481 -487.505 -47.8079 -1320.66 PRESSAVG: 550300 637.192 -14.7741 -122.425 -14.7741 491.203 11.528 -129.794 -1.74593 -1095.96 GPRESSAVG: 550300 639.921 -22.0432 -125.052 -8.35945 491.681 11.8353 -129.163 -0.293418 -1098.09 ENERGY: 550300 6282.4110 12152.1713 5091.9558 243.2449 -113167.2066 924.7131 1.2741 0.0000 35164.6265 -53306.8099 308.0906 -88471.4364 -53121.3603 308.0250 -12416.5577 -270.8405 455664.8999 10.8122 11.1713 SMD 550400 -12.7992 -12.7775 4.08474 0 0 -292.558 PRESSURE: 550400 -12419.1 238.54 -51.6302 238.54 -11783.3 305.543 -61.5216 300.561 -14076 GPRESSURE: 550400 71.5432 2.05204 -44.6106 245.352 403.35 89.8493 -14.5712 58.1219 -1465.94 PRESSAVG: 550400 652.293 1.89258 -34.177 1.89258 555.902 77.9397 -42.9474 69.0774 -1120.03 GPRESSAVG: 550400 646.676 10.4111 -37.4877 4.4109 555.156 80.3159 -56.7765 51.3294 -1109.27 ENERGY: 550400 6398.1401 12234.7794 5054.0671 252.7352 -113367.6251 958.2096 0.9296 0.0000 35240.5677 -53228.1964 308.7559 -88468.7642 -53037.1197 308.3225 -12759.4666 -330.3481 455977.4300 29.3892 30.8536 SMD 550500 -12.989 -12.602 4.22893 0 0 -302.646 PRESSURE: 550500 -11625.5 43.151 -336.6 43.151 -11692 -110.085 -341.377 -120.198 -13324.4 GPRESSURE: 550500 591.608 19.3673 -16.7115 205.557 693.766 -161.846 -63.4932 -201.996 -1208.21 PRESSAVG: 550500 710.337 49.0946 -54.5834 49.0946 455.947 0.854787 -63.2319 -5.91323 -1178.9 GPRESSAVG: 550500 708.434 53.1985 -55.4417 56.7331 456.62 -4.75809 -51.0083 12.6396 -1189.19 ENERGY: 550500 6314.7677 12232.2425 5066.3371 245.5704 -113461.4302 1063.3882 0.8451 0.0000 35248.8117 -53289.4674 308.8282 -88538.2791 -53102.8630 308.0989 -12213.9745 25.7229 455193.6189 -4.2036 -8.0467 SMD 550600 -13.1024 -12.5673 4.65862 0 0 -332.57 PRESSURE: 550600 -11443.5 -343.57 -435.007 -343.57 -11719.1 -230.267 -452.607 -237.299 -13521.2 GPRESSURE: 550600 781.513 -158.165 -269.67 -156.011 724.539 -52.7052 -109.736 -43.897 -1461.83 PRESSAVG: 550600 702.432 31.0434 -27.022 31.0434 482.823 -13.9953 -40.7538 -22.6672 -1222.36 GPRESSAVG: 550600 707.844 27.307 -30.7096 22.749 483.866 -5.05283 -31.1697 -35.2311 -1227.6 ENERGY: 550600 6367.0306 12133.1718 5079.5247 243.3977 -113439.7989 1314.3752 1.9405 0.0000 35066.8028 -53233.5556 307.2335 -88300.3584 -53053.1904 308.1004 -12227.9360 14.7399 454447.3586 -12.3696 -11.9630 SMD 550700 -12.6482 -12.53 4.37035 0 0 -312.61 PRESSURE: 550700 -11662.1 -171.394 -401.654 -171.394 -12139.3 -161.857 -415.322 -160.275 -13289.3 GPRESSURE: 550700 497.996 57.0857 -221.745 11.7142 331.247 -103.276 -209.129 -68.24 -1162.98 PRESSAVG: 550700 784.316 -44.2208 -119.438 -44.2208 483.815 -53.2742 -136.921 -56.1897 -1189.62 GPRESSAVG: 550700 779.154 -50.5471 -114.131 -42.4087 484.217 -60.4658 -150.228 -46.8289 -1182.42 ENERGY: 550700 6330.7559 12090.9386 5045.9536 236.3425 -113314.0860 1215.4933 1.3651 0.0000 35213.1355 -53180.1016 308.5156 -88393.2370 -52998.1339 308.7066 -12363.5542 -111.2449 454732.8329 26.1706 26.9830 SMD 550800 -12.3054 -12.6222 4.12529 0 0 -295.654 PRESSURE: 550800 -11351 -168.426 48.565 -168.426 -10926.2 -339.949 42.1381 -346.573 -12480.1 GPRESSURE: 550800 1034.18 -68.1046 -17.3412 -83.1576 1015.05 -125.022 8.73374 -231.655 -412.246 PRESSAVG: 550800 645.957 -113.442 -13.7357 -113.442 553.499 -72.7474 -22.9111 -73.3681 -1216.5 GPRESSAVG: 550800 641.56 -107.322 -15.3706 -121.507 546.562 -68.1187 -31.0663 -82.7378 -1219.83 ENERGY: 550800 6435.5850 12192.6396 5061.1383 254.4584 -113631.3338 1494.5109 0.8754 0.0000 35114.7014 -53077.4249 307.6532 -88192.1263 -52897.3271 308.4670 -11585.7836 545.6613 453344.4288 -5.6815 -10.5707 SMD 550900 -12.7385 -13 4.36106 0 0 -312.104 PRESSURE: 550900 -11413.5 -140.099 -129.836 -140.099 -11721.4 -107.287 -135.02 -109.217 -13261.5 GPRESSURE: 550900 647.525 -284.61 -163.99 -250.434 279.576 75.7052 -45.0354 20.7506 -1151.7 PRESSAVG: 550900 631.765 -133.148 -11.2705 -133.148 579.402 -62.074 -17.1996 -66.5933 -1174.05 GPRESSAVG: 550900 634.47 -129.282 -8.47952 -130.737 588.293 -62.3011 -10.4844 -58.6937 -1167.67 ENERGY: 550900 6340.6191 12180.3525 5016.7449 237.5875 -113322.4535 1102.3449 1.4112 0.0000 35355.2551 -53088.1385 309.7608 -88443.3935 -52896.4976 309.1737 -12132.1498 -74.8649 454622.9117 12.3712 18.3650 SMD 551000 -12.7182 -13.0603 4.39278 0 0 -314.377 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 551000 -10778.2 62.6534 -50.4617 62.6534 -10921.9 -512.842 -53.0837 -522.072 -12486.7 GPRESSURE: 551000 1261.18 -49.7297 58.3386 -179.847 1151.97 -427.426 199.868 -279.127 -539.438 PRESSAVG: 551000 753.275 -4.63807 -59.5246 -4.63807 555.767 -60.4159 -61.7057 -65.6083 -1294.2 GPRESSAVG: 551000 759.582 -1.15215 -73.254 -12.029 558.678 -57.8807 -47.9216 -63.1778 -1286.51 TIMING: 551000 CPU: 12801.1, 0.0232984/step Wall: 12801.1, 0.0232984/step, 35.2647 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 551000 6297.2664 12236.3637 5100.6273 252.7950 -113480.0879 1411.8903 0.9649 0.0000 35099.1367 -53081.0436 307.5168 -88180.1803 -52897.1603 309.1222 -11395.5983 624.5714 454611.6916 4.9477 10.5850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 551000 WRITING COORDINATES TO DCD FILE AT STEP 551000 WRITING COORDINATES TO RESTART FILE AT STEP 551000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 551000 FINISHED WRITING RESTART VELOCITIES SMD 551100 -12.5283 -13.2023 4.52432 0 0 -323.586 PRESSURE: 551100 -11330.2 36.5122 111.344 36.5122 -12089.4 -25.2261 110.776 -28.2491 -13425.7 GPRESSURE: 551100 811.871 132.692 -87.3605 114.929 214.861 57.1718 120.668 103.843 -1207.23 PRESSAVG: 551100 778.966 -103.395 19.4901 -103.395 467.469 -26.0196 18.1892 -32.5317 -1171.62 GPRESSAVG: 551100 780.175 -106.437 38.259 -103.645 460.768 -24.0398 6.67744 -35.534 -1179.82 ENERGY: 551100 6284.1215 12191.1139 5090.5579 241.6058 -113570.4141 1387.1021 1.2644 0.0000 35396.9341 -52977.7142 310.1259 -88374.6483 -52789.9564 309.0388 -12281.7393 -60.1650 455764.4383 24.9396 20.3738 SMD 551200 -12.78 -12.8163 4.32011 0 0 -309.467 PRESSURE: 551200 -11104.2 -537.86 -18.35 -537.86 -11532.4 -332.912 -24.5008 -335.814 -13474.8 GPRESSURE: 551200 1218.4 -125.853 -115.338 -71.4783 861.96 -311.748 134.597 -234.718 -839.344 PRESSAVG: 551200 892.319 12.1618 2.39171 12.1618 519.636 -60.7419 0.270014 -60.5991 -1449.01 GPRESSAVG: 551200 885.383 15.3778 -9.31951 24.746 522.26 -75.5152 -2.95532 -45.4864 -1437.58 ENERGY: 551200 6307.6494 12133.3004 5056.4603 242.3840 -113719.5696 1455.0450 0.7064 0.0000 35437.2465 -53086.7777 310.4791 -88524.0242 -52899.5844 308.8619 -12037.1210 413.6727 454616.3733 -12.3505 -9.9783 SMD 551300 -12.5383 -12.4966 4.23721 0 0 -303.777 PRESSURE: 551300 -11549.6 -615.843 16.8009 -615.843 -12346.1 105.654 2.19813 102.285 -13743.7 GPRESSURE: 551300 880.783 -128.658 -132.495 -177.657 74.8991 -36.9459 -97.2706 139.758 -1450.83 PRESSAVG: 551300 795.046 -18.9829 80.8137 -18.9829 466.706 -39.1111 70.654 -43.117 -1185.27 GPRESSAVG: 551300 801.879 -29.75 71.423 -14.459 456.867 -27.4046 72.243 -51.5088 -1184.21 ENERGY: 551300 6344.3445 12190.1726 5110.0341 249.8614 -113490.2705 1187.9701 1.4441 0.0000 35300.6300 -53105.8137 309.2822 -88406.4437 -52913.8571 309.2700 -12546.4630 -165.0503 455525.0115 25.4948 24.8466 SMD 551400 -12.4239 -12.7944 4.1711 0 0 -299.253 PRESSURE: 551400 -11564.3 -46.1935 -1.94458 -46.1935 -11895.6 70.7691 -11.1664 78.7026 -13066.2 GPRESSURE: 551400 824.097 90.6033 87.6304 17.1976 597.85 64.8745 236.95 26.9422 -878.109 PRESSAVG: 551400 821.182 -8.64683 53.6989 -8.64683 369.974 -66.3492 42.9815 -65.1812 -1198.84 GPRESSAVG: 551400 813.47 -5.30521 72.8897 -9.9768 371.451 -61.5339 45.2251 -76.1859 -1210.15 ENERGY: 551400 6271.3444 12184.7084 5138.2723 230.4344 -113222.5897 1270.3636 0.9782 0.0000 35130.5642 -52995.9241 307.7922 -88126.4884 -52809.1866 308.2174 -12175.3782 181.2791 455182.3446 -2.5614 -8.4102 SMD 551500 -12.7295 -12.8302 4.21451 0 0 -302.338 PRESSURE: 551500 -11109 263.559 38.1054 263.559 -11690 113.885 34.3884 120.016 -13796.3 GPRESSURE: 551500 972.046 60.9025 258.998 248.994 783.47 172.711 115.086 33.4968 -1391.03 PRESSAVG: 551500 932.668 60.135 -10.1874 60.135 366.143 -4.67312 -18.599 2.18894 -1183.08 GPRESSAVG: 551500 929.633 56.3278 -18.2221 56.1144 376.927 -19.1319 -16.7325 13.5133 -1185.23 ENERGY: 551500 6379.7880 12235.5276 5096.9719 238.8386 -113280.4448 1166.7038 1.5563 0.0000 35213.4852 -52947.5733 308.5187 -88161.0585 -52768.3210 308.9646 -12198.4030 121.4946 455354.5280 38.5781 40.4421 SMD 551600 -12.6238 -12.7497 4.43921 0 0 -318.02 PRESSURE: 551600 -10981.4 -101.631 -638.207 -101.631 -11383.4 -298.633 -637.627 -299.597 -13100.6 GPRESSURE: 551600 1192.8 -71.6842 -348.909 -153.7 745.336 -237.636 -259.766 -228.895 -972.234 PRESSAVG: 551600 929.685 -90.3888 -52.6905 -90.3888 413.64 -102.843 -54.3383 -99.5541 -1298.02 GPRESSAVG: 551600 927.205 -80.0131 -47.7699 -93.5929 405.358 -99.4669 -53.5423 -96.71 -1304.2 ENERGY: 551600 6338.1250 12187.5346 5051.4014 252.0965 -113194.6361 1242.2577 0.9331 0.0000 35132.9914 -52989.2964 307.8134 -88122.2879 -52804.9732 308.6192 -11821.7972 321.9672 455592.7391 15.1015 9.4551 SMD 551700 -12.4415 -12.289 4.67263 0 0 -334.307 PRESSURE: 551700 -10936.7 -193.412 -332.607 -193.412 -11129.4 -88.965 -333.972 -92.8673 -12927.7 GPRESSURE: 551700 1254.93 -34.4189 -36.2638 -39.1569 791.76 -44.8003 -41.7447 -62.0174 -773.48 PRESSAVG: 551700 901.872 26.398 -65.3382 26.398 371.994 -29.8842 -64.7758 -31.0403 -1247.35 GPRESSAVG: 551700 899.382 15.7079 -72.9908 25.9322 374.777 -23.2201 -73.6936 -36.2122 -1238.12 ENERGY: 551700 6366.9362 12256.6634 5078.0123 247.3831 -113255.6577 1270.4289 0.9963 0.0000 35059.5158 -52975.7216 307.1697 -88035.2374 -52797.5558 308.1948 -11664.6048 424.4048 456141.6882 8.8404 12.0121 SMD 551800 -12.5613 -11.9517 4.05529 0 0 -291.485 PRESSURE: 551800 -11863.3 350.103 -46.9644 350.103 -11838.1 -112.633 -47.9334 -122.703 -14412.1 GPRESSURE: 551800 342.232 27.8535 25.7191 404.34 309.791 -151.17 72.1091 -23.9814 -1929.69 PRESSAVG: 551800 884.198 -19.7492 -5.12366 -19.7492 439.135 -30.6512 -7.21371 -39.7211 -1293.17 GPRESSAVG: 551800 896.638 -15.4844 -0.0443821 -22.8623 438.965 -37.6687 -2.07527 -40.0545 -1294.54 ENERGY: 551800 6368.0769 12173.6735 5069.1684 232.9676 -112924.6271 1048.6835 0.7557 0.0000 35063.3475 -52967.9540 307.2032 -88031.3015 -52781.3766 308.1797 -12704.4858 -425.8880 456973.0821 10.0544 13.6879 SMD 551900 -12.7255 -12.1764 4.34559 0 0 -311.724 PRESSURE: 551900 -11363.1 17.3664 -253.772 17.3664 -11420.3 45.577 -249.689 37.6208 -13436.4 GPRESSURE: 551900 839.682 7.63082 -276.905 75.5172 757.973 156.274 -109.324 216.156 -1149.57 PRESSAVG: 551900 722.527 -42.6198 21.7324 -42.6198 513.945 -141.937 20.2655 -150.128 -1268.63 GPRESSAVG: 551900 712.729 -44.6886 13.675 -39.6953 514.838 -133.636 14.4168 -149.844 -1271.58 ENERGY: 551900 6346.5253 12152.9340 5098.3033 245.4058 -113250.1087 1277.7149 1.6318 0.0000 35209.2458 -52918.3479 308.4815 -88127.5937 -52736.2101 308.3726 -12073.2483 149.3605 455879.4591 -10.7205 -14.6719 SMD 552000 -12.5914 -12.8403 4.73295 0 0 -338.706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 552000 -11152.5 48.5146 -143.677 48.5146 -11933.8 -52.1305 -137.794 -61.361 -13505 GPRESSURE: 552000 993.668 -108.613 49.5414 -33.0271 427.761 -41.5582 -88.9345 -61.9092 -1333.05 PRESSAVG: 552000 810.976 23.1183 60.8853 23.1183 590.665 -40.8325 65.7561 -49.6196 -1421.43 GPRESSAVG: 552000 805.918 24.9326 58.9296 28.613 590.326 -44.6874 68.541 -41.3282 -1417.27 TIMING: 552000 CPU: 12824.3, 0.0231667/step Wall: 12824.3, 0.0231667/step, 35.0589 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 552000 6363.0677 12323.2900 5061.2828 259.1226 -113431.8854 1375.6397 1.9827 0.0000 34943.7541 -53103.7460 306.1554 -88047.5000 -52918.7635 308.5672 -12197.0829 29.4605 454934.8142 -6.5952 -7.0089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 552000 WRITING COORDINATES TO DCD FILE AT STEP 552000 WRITING COORDINATES TO RESTART FILE AT STEP 552000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 552000 FINISHED WRITING RESTART VELOCITIES SMD 552100 -12.3116 -12.7236 4.53811 0 0 -325.239 PRESSURE: 552100 -11564.1 -128.17 112.597 -128.17 -11924.1 241.973 124.686 222.018 -13782.7 GPRESSURE: 552100 421.551 -70.5707 -82.3842 -146.843 268.669 1.3969 -47.7301 145.699 -1552.12 PRESSAVG: 552100 698.865 25.5368 -21.2261 25.5368 490.056 10.3345 -14.4635 -5.68207 -1161.82 GPRESSAVG: 552100 708.343 32.3139 -13.7337 18.0994 487.437 8.8625 -14.7475 -23.0157 -1159.96 ENERGY: 552100 6444.9609 12255.2075 5107.6012 241.8520 -113047.0431 959.2086 1.7140 0.0000 34908.2923 -53128.2065 305.8447 -88036.4988 -52953.1914 307.5449 -12423.6381 -287.3003 455699.2174 9.0330 11.9410 SMD 552200 -12.1535 -12.6669 4.4235 0 0 -317.345 PRESSURE: 552200 -10992.4 69.561 363.398 69.561 -12081.1 -437.831 367.994 -451.989 -13355 GPRESSURE: 552200 831.876 171.79 242.092 124.226 352.417 -332.063 6.17418 -213.952 -1411.25 PRESSAVG: 552200 792.432 -58.9381 73.1136 -58.9381 378.464 24.8822 81.8782 6.18046 -1172.13 GPRESSAVG: 552200 798.182 -69.5497 69.3437 -51.2369 381.825 29.669 89.8586 13.6369 -1180.39 ENERGY: 552200 6422.3799 12238.2649 5107.1719 252.9095 -113354.4056 1120.0010 0.9789 0.0000 35068.8006 -53143.8989 307.2510 -88212.6995 -52961.8488 308.3986 -12142.8231 -75.6526 454295.9902 -0.4117 -0.1263 LDB: ============= START OF LOAD BALANCING ============== 12873.4 LDB: ============== END OF LOAD BALANCING =============== 12873.4 SMD 552300 -12.3323 -13.0016 4.46222 0 0 -320.105 PRESSURE: 552300 -10811.9 -370.202 76.4997 -370.202 -12057.4 -142.23 76.0576 -145.994 -13175.9 GPRESSURE: 552300 792.452 -202.649 -166.672 -242.675 529.18 -194.151 36.5423 -330.674 -1080.05 PRESSAVG: 552300 910.165 -37.8211 -1.93406 -37.8211 419.691 -9.08501 -0.952668 -17.651 -1319.94 GPRESSAVG: 552300 906.287 -34.3285 -11.6175 -41.309 424.043 -15.0458 9.72186 -12.2807 -1319.23 ENERGY: 552300 6386.7061 12185.6636 5082.1848 233.3560 -113300.9245 1207.8042 1.7991 0.0000 35112.8868 -53090.5239 307.6373 -88203.4107 -52908.5353 309.0135 -12015.0688 80.5286 453984.6216 3.3062 3.6992 LDB: ============= START OF LOAD BALANCING ============== 12875.7 LDB: TIME 12875.7 LOAD: AVG 1.54262 MAX 1.59233 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26116 LDB: TIME 12875.7 LOAD: AVG 1.54262 MAX 1.59233 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26116 LDB: ============== END OF LOAD BALANCING =============== 12875.7 SMD 552400 -12.7139 -12.3918 4.69432 0 0 -336.301 PRESSURE: 552400 -10905.2 -218.516 -36.664 -218.516 -12051.6 -263.861 -25.0064 -269.781 -13124.2 GPRESSURE: 552400 1083 -259.091 -58.9072 -310.433 397.035 -194.802 -148.352 -84.1956 -1023.7 PRESSAVG: 552400 873.351 -71.7368 44.6852 -71.7368 411.035 -29.419 50.9792 -34.2095 -1284.28 GPRESSAVG: 552400 865.84 -66.2045 60.9551 -75.4989 407.976 -30.8644 25.9736 -31.1856 -1275.14 ENERGY: 552400 6357.9084 12249.0664 5126.9324 244.5227 -113289.9251 1156.3966 1.6615 0.0000 35071.8858 -53081.5513 307.2781 -88153.4371 -52901.3542 308.6493 -12027.0150 152.1124 453820.0704 0.0348 -0.4417 SMD 552500 -12.5806 -12.4416 4.3495 0 0 -312.412 PRESSURE: 552500 -11057.3 11.7062 -82.9249 11.7062 -11532.7 -208.73 -76.0813 -215.023 -13206.2 GPRESSURE: 552500 1302.07 35.8175 6.40366 9.88901 834.262 -138.104 -69.3483 -11.695 -835.012 PRESSAVG: 552500 884.964 -88.6306 -35.4571 -88.6306 470.504 -34.3612 -24.44 -40.9244 -1275.56 GPRESSAVG: 552500 881.622 -93.9944 -42.0064 -87.1628 460.758 -31.209 -15.6206 -44.7638 -1270.14 ENERGY: 552500 6341.5501 12213.2814 5099.4764 239.6588 -113272.5224 1107.9100 1.4440 0.0000 35159.2109 -53109.9908 308.0431 -88269.2017 -52924.3561 308.2372 -11932.0807 433.7745 453324.0721 26.6374 24.0789 SMD 552600 -12.0394 -12.1968 4.11403 0 0 -296.122 PRESSURE: 552600 -11658.9 -296.648 109.66 -296.648 -11950.2 -200.53 121.928 -209.082 -13498.3 GPRESSURE: 552600 646.69 -19.6224 166.753 -119.906 416.537 -18.2998 45.452 -188.488 -1226.72 PRESSAVG: 552600 794.652 -151.936 -66.9951 -151.936 498.322 62.0129 -60.2241 54.7132 -1350.7 GPRESSAVG: 552600 799.2 -140.362 -62.5241 -158.447 503.714 61.0892 -67.3416 51.1517 -1354.92 ENERGY: 552600 6339.5960 12245.6331 5094.6386 258.7329 -113247.1809 1248.9691 2.0877 0.0000 35029.7654 -53027.7582 306.9090 -88057.5236 -52846.6436 308.0257 -12369.1337 -54.4983 454562.7779 -19.2429 -17.3358 SMD 552700 -12.2358 -12.3472 3.98137 0 0 -286.974 PRESSURE: 552700 -10822.4 -492.081 233.546 -492.081 -11927.5 -166.272 244.214 -168.991 -13633.8 GPRESSURE: 552700 1266.91 -132.088 202.986 -159.043 487.3 -321.064 -173.794 -5.43205 -1209.88 PRESSAVG: 552700 848.818 -144.848 3.65446 -144.848 432.453 -37.5323 17.1193 -44.8895 -1215.67 GPRESSAVG: 552700 851.358 -155.76 6.86605 -129.703 432.771 -35.1999 17.1654 -40.0945 -1222.88 ENERGY: 552700 6324.5422 12217.5341 5100.7694 251.5555 -113497.7896 1344.6948 1.7826 0.0000 35058.3707 -53198.5404 307.1596 -88256.9110 -53015.6911 308.1146 -12127.8809 181.4426 453889.0019 21.8677 20.4147 SMD 552800 -12.4286 -12.145 4.06263 0 0 -292.69 PRESSURE: 552800 -11345.2 -246.237 196.683 -246.237 -11943.5 253.819 193.82 253.424 -13693.2 GPRESSURE: 552800 801.917 -106.914 50.533 -104.766 406.397 130.333 230.811 29.8055 -1406.65 PRESSAVG: 552800 959.329 -137.552 -42.0332 -137.552 405.142 31.7961 -36.8922 31.9791 -1285.32 GPRESSAVG: 552800 960.376 -138.489 -42.049 -140.962 404.145 21.4217 -43.2722 32.7098 -1288.13 ENERGY: 552800 6350.2170 12180.3030 5030.2369 242.6741 -113047.5799 957.1209 1.9447 0.0000 35092.1465 -53192.9367 307.4556 -88285.0833 -53006.6695 308.6698 -12327.3024 -66.1127 454172.9977 26.3836 25.4637 SMD 552900 -12.1714 -12.3567 4.27344 0 0 -307.406 PRESSURE: 552900 -11550.7 -389.93 195.736 -389.93 -11420.4 62.3399 193.878 72.6302 -14158.1 GPRESSURE: 552900 704.124 -186.667 341.476 -13.885 480.303 114.029 241.113 182.002 -1795.79 PRESSAVG: 552900 803.538 -89.3293 58.0748 -89.3293 560.401 82.1809 52.0651 86.483 -1399.29 GPRESSAVG: 552900 800.093 -90.191 34.2627 -101.125 563.094 91.6802 75.8037 85.9081 -1397.03 ENERGY: 552900 6329.0212 12192.5015 5076.1444 244.5597 -113070.6932 869.7862 1.4766 0.0000 35072.6677 -53284.5359 307.2849 -88357.2036 -53100.9185 308.0285 -12376.4336 -203.7884 455293.7900 -11.7836 -11.2794 SMD 553000 -12.4256 -12.2359 4.42731 0 0 -318.166 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 553000 -11636.9 125.977 57.5441 125.977 -11709.1 -87.2331 60.9749 -79.8803 -13629.4 GPRESSURE: 553000 826.552 167.181 221.32 53.9006 686.732 78.7511 -0.200565 -19.4589 -1520.01 PRESSAVG: 553000 753.218 -73.3884 37.0403 -73.3884 481.949 -54.3638 34.5637 -45.3622 -1309.77 GPRESSAVG: 553000 756.616 -67.3258 55.6563 -72.2147 481.819 -49.2548 21.9269 -41.9869 -1310.91 TIMING: 553000 CPU: 12847.7, 0.0233462/step Wall: 12847.7, 0.0233462/step, 35.3242 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 553000 6295.8917 12176.1697 5019.3155 230.7639 -113245.3778 1122.1920 0.6302 0.0000 35211.4013 -53189.0135 308.5004 -88400.4148 -53002.2984 308.1936 -12325.1302 -2.2403 454781.6324 -24.8678 -24.1587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 553000 WRITING COORDINATES TO DCD FILE AT STEP 553000 WRITING COORDINATES TO RESTART FILE AT STEP 553000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 553000 FINISHED WRITING RESTART VELOCITIES SMD 553100 -12.4749 -12.7127 4.47286 0 0 -321.4 PRESSURE: 553100 -11349.5 -9.56821 -273.878 -9.56821 -11833.4 -192.604 -273.374 -191.415 -13856.9 GPRESSURE: 553100 1006.93 -93.0283 -295.9 -158.743 319.899 -94.1746 -267.538 -148.031 -1738.33 PRESSAVG: 553100 813.504 -69.1254 12.889 -69.1254 501.299 -39.6738 14.2208 -34.3467 -1279.3 GPRESSAVG: 553100 807.062 -79.5537 -3.57108 -66.2737 508.609 -35.7361 23.5367 -29.4478 -1285.13 ENERGY: 553100 6300.9907 12265.9682 5005.9698 218.7213 -113272.6312 1038.6382 1.2577 0.0000 35278.9752 -53162.1100 309.0924 -88441.0852 -52974.0437 308.4903 -12346.5709 -137.1689 455028.8690 11.8349 10.1813 SMD 553200 -12.3925 -12.5979 4.26903 0 0 -307.308 PRESSURE: 553200 -11173.6 90.3001 79.6058 90.3001 -10999.5 -108.933 83.648 -104.53 -13514.5 GPRESSURE: 553200 1156.48 -71.7691 -50.419 85.4285 1113.21 63.6818 -44.3825 175.13 -1268 PRESSAVG: 553200 894.21 -83.6048 -63.9057 -83.6048 557.07 60.6614 -64.2256 62.0404 -1470.23 GPRESSAVG: 553200 889.42 -69.5347 -58.648 -87.3867 558.416 51.4143 -64.3376 53.835 -1456.26 ENERGY: 553200 6386.5697 12236.9875 5088.1346 250.4686 -113608.8651 1434.3942 0.6690 0.0000 35005.4407 -53206.2009 306.6959 -88211.6416 -53020.2717 308.0255 -11895.8641 333.8938 453835.6801 -6.3171 -2.8087 SMD 553300 -11.6544 -12.1831 4.08759 0 0 -294.771 PRESSURE: 553300 -11022.4 86.4819 80.3247 86.4819 -11851.7 -261.405 82.8129 -258.858 -13499.2 GPRESSURE: 553300 1068.45 -94.0541 92.8745 78.7745 402.908 -31.622 -75.7114 172.968 -1264.46 PRESSAVG: 553300 870.902 -59.9153 46.7795 -59.9153 451.574 -62.0847 51.4065 -58.0956 -1320.36 GPRESSAVG: 553300 882.44 -64.6453 51.8398 -48.6401 442.932 -66.2709 45.0961 -55.394 -1325.86 ENERGY: 553300 6377.1799 12225.5711 5014.1506 244.6044 -113446.6240 1180.0926 0.2773 0.0000 35135.1888 -53269.5594 307.8327 -88404.7482 -53090.5464 307.9019 -12124.4354 68.9663 454683.4261 0.7040 -0.1640 SMD 553400 -11.9745 -12.5003 4.27923 0 0 -308.155 PRESSURE: 553400 -11187.3 320.916 -7.8676 320.916 -11672.6 -99.6212 -10.2069 -97.7638 -13801.8 GPRESSURE: 553400 641.005 46.5785 122.243 113.764 638.706 -31.1779 147.596 -19.6037 -1680.57 PRESSAVG: 553400 920.859 -51.2195 89.4483 -51.2195 569.834 -91.3738 86.8958 -84.7153 -1413.91 GPRESSAVG: 553400 914.918 -51.242 86.7498 -61.1844 562.799 -90.7121 90.1366 -84.1687 -1413.19 ENERGY: 553400 6357.2163 12267.7825 5030.5228 232.8584 -113255.1867 1171.6399 1.0150 0.0000 35028.5796 -53165.5722 306.8986 -88194.1518 -52983.6788 307.7620 -12220.5607 -133.6180 454972.9557 25.5957 21.5079 SMD 553500 -12.4876 -12.6447 4.36681 0 0 -314.31 PRESSURE: 553500 -11515.9 -36.0142 -236.886 -36.0142 -11732.8 -153.088 -232.433 -142.895 -13882.2 GPRESSURE: 553500 456.82 27.5691 -55.8391 -20.4278 285.651 -51.285 -122.958 -94.4305 -1747.27 PRESSAVG: 553500 838.058 -15.475 -44.2783 -15.475 602.179 -4.68652 -42.8418 1.33403 -1362.52 GPRESSAVG: 553500 842.826 -18.3643 -35.0302 -10.7362 608.982 1.33562 -36.8771 -8.513 -1362.33 ENERGY: 553500 6422.6458 12110.3121 5090.1535 246.8828 -113377.7661 1188.5330 0.9019 0.0000 35196.1215 -53122.2154 308.3665 -88318.3370 -52933.8789 308.5866 -12376.9764 -334.9319 454719.0772 25.9060 29.8245 SMD 553600 -12.7009 -12.8608 4.46863 0 0 -321.454 PRESSURE: 553600 -11312 34.2045 -85.7421 34.2045 -11240.7 406.574 -75.4071 414.211 -12893.4 GPRESSURE: 553600 874.558 13.8625 -93.6751 84.9099 940.459 211.715 95.1911 226.387 -776.159 PRESSAVG: 553600 767.464 53.4447 -1.06399 53.4447 524.543 6.22636 8.89917 14.2069 -1203.03 GPRESSAVG: 553600 767.56 53.887 -10.363 54.5449 523.788 4.61077 14.9262 18.6475 -1207.23 ENERGY: 553600 6372.1524 12291.4434 5074.3085 250.5030 -113499.2523 1223.1386 0.4748 0.0000 35181.3127 -53105.9190 308.2368 -88287.2317 -52918.5236 308.3656 -11815.3441 346.2863 454370.4237 29.6605 28.0400 SMD 553700 -13.0312 -12.843 4.55059 0 0 -327.218 PRESSURE: 553700 -11880.6 -181.33 -26.3215 -181.33 -11974.1 -267.096 -26.9249 -269.808 -13859.1 GPRESSURE: 553700 567.968 -240.091 -61.7422 -326.763 208.694 -194.602 -34.3755 -197.557 -1668.25 PRESSAVG: 553700 841.228 31.3615 63.4177 31.3615 430.19 13.9103 65.3347 15.4175 -1231.85 GPRESSAVG: 553700 847.686 24.7704 66.5969 26.6137 433.632 7.39727 56.3845 11.3668 -1227.62 ENERGY: 553700 6433.9437 12156.1716 5082.3191 236.6333 -113340.5269 1015.9571 0.3743 0.0000 35220.6887 -53194.4392 308.5818 -88415.1279 -53008.0754 308.3278 -12571.2762 -297.1961 454686.0523 13.1894 17.9005 SMD 553800 -12.5107 -13.1797 4.50643 0 0 -324.219 PRESSURE: 553800 -11308.9 78.2684 108.985 78.2684 -12141.1 -126.792 110.083 -124.864 -13104.9 GPRESSURE: 553800 949.212 91.7153 127.235 19.8833 315.078 -85.8819 2.56921 -167.748 -1021.11 PRESSAVG: 553800 771.788 66.2835 -13.8574 66.2835 299.622 -62.4273 -17.4473 -62.2984 -1097.14 GPRESSAVG: 553800 765.424 63.4602 -14.5165 68.2782 297.56 -58.1007 -19.9944 -55.0782 -1095.36 ENERGY: 553800 6280.3658 12202.3029 5020.9264 246.4771 -113330.3944 1118.3479 0.2738 0.0000 35361.3149 -53100.3856 309.8138 -88461.7005 -52914.7171 308.3778 -12184.9696 81.0611 455289.1672 -8.5754 -10.7911 SMD 553900 -12.1164 -12.8907 4.29732 0 0 -309.759 PRESSURE: 553900 -12005.6 325.881 112.098 325.881 -12152.2 214.921 104.327 210.389 -13136.6 GPRESSURE: 553900 236.762 36.6727 54.9298 73.4232 -60.4051 43.2421 262.707 -34.2013 -1161.66 PRESSAVG: 553900 605.477 130.822 104.397 130.822 385.274 52.7771 96.8444 55.0232 -1008.29 GPRESSAVG: 553900 607.851 134.935 107.847 131.632 386.701 58.1613 92.1539 50.8311 -1016.89 ENERGY: 553900 6338.0240 12262.2068 5032.4575 248.1499 -113417.4549 1050.5921 0.5868 0.0000 35406.0504 -53079.3873 310.2058 -88485.4377 -52890.3138 308.6041 -12431.4796 -328.4330 455543.1746 -5.8476 -7.4451 SMD 554000 -12.1953 -12.5188 4.53722 0 0 -326.497 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 554000 -11789 489.884 88.5821 489.884 -11647.3 283 77.6147 271.322 -13648.7 GPRESSURE: 554000 623.668 -17.9956 39.9407 138.262 351.831 63.8984 17.6412 27.8303 -1441.61 PRESSAVG: 554000 670.105 139.299 -77.4391 139.299 459.716 40.2539 -88.0066 29.9636 -1074.68 GPRESSAVG: 554000 678.022 143.927 -66.2577 134.212 450.311 45.0403 -94.4574 20.2322 -1075.58 TIMING: 554000 CPU: 12870.9, 0.0232377/step Wall: 12870.9, 0.0232377/step, 35.1535 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 554000 6372.9028 12181.2479 5100.8487 263.2895 -113363.3869 1170.4613 1.1758 0.0000 35213.1709 -53060.2900 308.5159 -88273.4609 -52878.7187 309.3396 -12361.6551 -155.3718 454993.4448 18.3801 17.5853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 554000 WRITING COORDINATES TO DCD FILE AT STEP 554000 WRITING COORDINATES TO RESTART FILE AT STEP 554000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 554000 FINISHED WRITING RESTART VELOCITIES SMD 554100 -12.3138 -12.2843 4.67395 0 0 -336.067 PRESSURE: 554100 -11508 51.8546 -264.194 51.8546 -11305.7 328.71 -272.131 336.418 -12984.1 GPRESSURE: 554100 722.747 -33.7069 -261.876 -65.4481 857.96 299.477 -289.773 126.72 -835.27 PRESSAVG: 554100 599.863 45.3049 -17.9517 45.3049 508.878 85.7147 -27.1852 82.9373 -1108.76 GPRESSAVG: 554100 587.648 35.4597 -30.7122 48.3321 515.391 77.4142 -7.33935 99.1442 -1105.85 ENERGY: 554100 6355.8510 12145.8777 5101.8132 242.2581 -113442.0767 1338.2557 0.4323 0.0000 35190.0734 -53067.5151 308.3135 -88257.5885 -52883.4843 308.9498 -11932.5726 248.4788 454655.9112 -0.0049 -0.9360 SMD 554200 -12.1074 -12.5766 4.60064 0 0 -331.042 PRESSURE: 554200 -11745.1 -34.6532 -69.9716 -34.6532 -11201.9 182.039 -77.9314 187.285 -13244.3 GPRESSURE: 554200 504.176 0.504129 132.812 51.54 524.712 140.98 -143.448 36.4831 -1307.54 PRESSAVG: 554200 646.104 88.2058 15.4304 88.2058 501.348 120.915 7.04097 129.527 -1160.84 GPRESSAVG: 554200 633.265 93.9197 20.8462 95.6697 510.591 116.423 1.16829 124.428 -1158.72 ENERGY: 554200 6346.3397 12261.8908 5035.4226 256.6913 -113319.0020 1155.0951 1.0340 0.0000 35189.0487 -53073.4799 308.3046 -88262.5286 -52889.0514 308.6596 -12063.7575 -92.8843 456666.4362 -4.4621 -4.9552 SMD 554300 -12.1554 -13.2383 4.44579 0 0 -320.353 PRESSURE: 554300 -11435.1 448.503 -104.379 448.503 -11152.3 -189.539 -117.925 -187.654 -13262.1 GPRESSURE: 554300 837.483 66.3547 -49.4977 101.135 898.202 -107.43 -95.1864 7.63574 -971.295 PRESSAVG: 554300 602.218 54.5161 15.2555 54.5161 620.298 -43.4877 5.82356 -42.0022 -1177.13 GPRESSAVG: 554300 614.878 62.8533 21.1255 38.4314 610.892 -42.147 6.14594 -43.4988 -1169.2 ENERGY: 554300 6346.9001 12132.9527 5028.6923 244.4484 -113628.9266 1313.0143 1.5502 0.0000 35368.6617 -53192.7068 309.8782 -88561.3686 -53014.5807 309.0750 -11949.8086 254.7968 455237.4592 15.1284 18.8554 SMD 554400 -12.6274 -12.6114 4.9507 0 0 -355.503 PRESSURE: 554400 -11732.9 174.754 -409.9 174.754 -11371.1 -224.438 -421.335 -220.38 -13307.9 GPRESSURE: 554400 763.281 -123.125 -107.594 170.889 923.569 -149.123 -266.19 -79.7488 -1023.51 PRESSAVG: 554400 466.065 65.4736 -47.0391 65.4736 609.869 -10.8692 -58.1669 -8.93664 -1186.92 GPRESSAVG: 554400 473.719 46.3116 -50.9989 84.1966 608.886 -6.56723 -60.7697 -19.5362 -1190.69 ENERGY: 554400 6388.8985 12228.3456 5057.8995 267.9872 -113260.7350 1075.2638 0.8142 0.0000 34993.0571 -53248.4691 306.5874 -88241.5262 -53064.1042 308.7066 -12137.3080 221.1140 455248.9147 -36.9967 -36.0298 SMD 554500 -12.0552 -11.6249 5.06318 0 0 -363.388 PRESSURE: 554500 -11056.6 -126.775 105.435 -126.775 -12001.1 -34.9203 104.251 -22.1661 -13559.2 GPRESSURE: 554500 814.765 105.392 207.561 -89.8233 445.615 70.2927 177.339 145.173 -1201.82 PRESSAVG: 554500 761.737 52.9304 -85.2634 52.9304 554.36 -105.995 -92.872 -95.3451 -1187.32 GPRESSAVG: 554500 753.914 74.7398 -99.3641 41.0021 556.685 -106.01 -87.31 -88.0613 -1184.03 ENERGY: 554500 6308.0483 12246.3665 5096.5519 247.0544 -113526.2127 1124.7685 0.4920 0.0000 35159.3546 -53343.5765 308.0444 -88502.9311 -53155.5678 308.6167 -12205.6316 19.5209 456066.6226 42.9245 42.1881 SMD 554600 -12.2468 -11.6986 4.76295 0 0 -342.597 PRESSURE: 554600 -11567.1 137.244 -60.2914 137.244 -11793.5 28.8058 -58.8207 41.4564 -13849.8 GPRESSURE: 554600 744.502 78.7318 -137.141 83.4039 425.894 -28.6707 -123.049 -78.9502 -1525.4 PRESSAVG: 554600 671.177 52.6363 19.3483 52.6363 423.491 -18.6243 20.3168 -7.09948 -1167.42 GPRESSAVG: 554600 675.787 39.5301 19.5658 56.9922 423.149 -21.2521 18.7279 -14.6795 -1171.6 ENERGY: 554600 6438.8890 12358.9302 5058.4345 265.4251 -113678.4986 1243.9794 0.6706 0.0000 35038.9557 -53273.2140 306.9895 -88312.1697 -53089.4868 308.5274 -12403.4663 -118.3352 455853.5043 -24.2506 -24.2202 SMD 554700 -12.2684 -12.4882 4.49194 0 0 -323.837 PRESSURE: 554700 -11842.5 -15.1744 56.466 -15.1744 -11914.4 136.596 50.0033 143.782 -13583.9 GPRESSURE: 554700 595.772 128.771 49.577 159.498 163.966 4.98333 -60.621 237.283 -1446.23 PRESSAVG: 554700 775.27 -5.58854 -8.11284 -5.58854 521.186 -38.7479 -10.4237 -29.3345 -1206.94 GPRESSAVG: 554700 775.715 -0.354938 -1.85684 -7.23063 520.89 -43.9133 -13.8327 -22.6216 -1213.12 ENERGY: 554700 6350.6753 12339.6185 5070.4052 241.8417 -113292.7941 1057.1287 0.7380 0.0000 34850.0448 -53382.3419 305.3344 -88232.3867 -53196.3695 307.9576 -12446.9502 -228.8317 456322.3817 29.8385 27.8280 SMD 554800 -12.6827 -12.2275 4.26149 0 0 -307.895 PRESSURE: 554800 -11730.5 -291.301 298.7 -291.301 -11443 -145.587 298.497 -132.489 -13738.2 GPRESSURE: 554800 712.763 -400.502 65.5181 -209.908 427.966 -1.83793 -3.79377 -154.436 -1251.62 PRESSAVG: 554800 851.863 23.3334 42.0709 23.3334 360.806 -101.949 40.6864 -92.6809 -1242.91 GPRESSAVG: 554800 849.94 16.1016 45.3219 25.1027 365.794 -89.0796 40.9724 -88.2737 -1243.84 ENERGY: 554800 6307.6889 12161.5473 5054.2730 250.1842 -113430.7898 1260.1613 0.8359 0.0000 34961.1763 -53434.9229 306.3081 -88396.0993 -53244.3253 307.3040 -12303.8902 -36.9639 456558.0000 -10.0800 -9.3700 SMD 554900 -12.957 -12.552 4.92736 0 0 -354.229 PRESSURE: 554900 -11253 116.505 63.9147 116.505 -11363.9 -231.064 65.0954 -217.764 -13738.2 GPRESSURE: 554900 819.399 11.8692 -31.3589 -48.8134 844.539 -121.765 -83.1244 -186.223 -1278.39 PRESSAVG: 554900 760.398 57.6196 -2.41097 57.6196 530.051 -47.2885 -2.05788 -35.5709 -1325.85 GPRESSAVG: 554900 762.514 57.5822 -2.66058 50.4828 520.299 -47.0489 1.04395 -30.5492 -1309.09 ENERGY: 554900 6318.0934 12203.9260 5021.8705 257.6361 -113521.9353 1234.7027 1.5583 0.0000 35067.4577 -53416.6908 307.2393 -88484.1485 -53236.5188 307.0718 -12118.3533 128.5171 455273.2686 -11.8013 -8.7577 SMD 555000 -12.4553 -12.1391 4.73079 0 0 -340.641 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 555000 -11364.8 -111.17 28.1184 -111.17 -11972.8 -301.317 26.0377 -299.057 -13166.5 GPRESSURE: 555000 1191.07 199.836 -18.6957 -83.1813 553.66 -288.868 -83.4184 -150.112 -900.591 PRESSAVG: 555000 728.764 44.0791 -10.6463 44.0791 442.873 -136.075 -11.2354 -128.567 -1186.62 GPRESSAVG: 555000 723.068 45.2799 -9.64933 52.1336 453.002 -138.529 -12.5213 -138.666 -1197.93 TIMING: 555000 CPU: 12894.2, 0.0233064/step Wall: 12894.2, 0.0233064/step, 35.2509 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 555000 6425.2576 12157.2135 5074.5334 251.1355 -113696.2965 1409.8085 0.3637 0.0000 35033.7005 -53344.2837 306.9435 -88377.9842 -53167.6005 307.7124 -12168.0239 281.3809 454369.4907 -4.9951 -7.2860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 555000 WRITING COORDINATES TO DCD FILE AT STEP 555000 WRITING COORDINATES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART VELOCITIES SMD 555100 -11.9416 -11.7501 4.48029 0 0 -323.306 PRESSURE: 555100 -11540.5 73.9781 -78.981 73.9781 -11832.6 -450.208 -80.7943 -439.684 -13860.1 GPRESSURE: 555100 609.671 173.681 -206.901 -13.0965 201.169 -196.558 11.3633 -324.516 -1392.23 PRESSAVG: 555100 756.543 98.8544 -29.9548 98.8544 476.875 -137.282 -33.4507 -130.218 -1163.15 GPRESSAVG: 555100 749.719 106.655 -34.1266 85.8623 473.929 -143.083 -26.5507 -112.444 -1160.92 ENERGY: 555100 6418.2502 12219.7816 5059.7927 254.3156 -113330.2876 1056.2626 0.3081 0.0000 34877.2090 -53444.3678 305.5724 -88321.5768 -53261.1847 308.1340 -12411.0831 -193.7972 455610.4137 23.4223 20.9090 SMD 555200 -11.8737 -12.3835 4.39054 0 0 -317.14 PRESSURE: 555200 -11418.5 128.976 -144.953 128.976 -11988 15.7405 -141.03 31.2803 -13183.5 GPRESSURE: 555200 857.41 54.424 -67.648 22.7683 209.087 -16.4603 66.171 -87.1151 -926.6 PRESSAVG: 555200 624.324 -6.20114 -87.2566 -6.20114 480.6 -84.8876 -85.81 -70.2472 -1168.93 GPRESSAVG: 555200 634.341 -18.6484 -83.8098 -3.20428 481.227 -85.8609 -96.923 -91.0996 -1169.11 ENERGY: 555200 6351.6280 12141.4782 5072.4484 243.4109 -113519.8242 1262.9924 0.5893 0.0000 35052.8558 -53394.4213 307.1113 -88447.2771 -53209.2250 308.1888 -12196.7056 46.6322 455005.5365 -21.3345 -17.8460 SMD 555300 -12.4688 -12.2022 4.49972 0 0 -324.795 PRESSURE: 555300 -11390.5 119.846 7.49763 119.846 -11913.3 -201.13 7.01574 -185.868 -13539.3 GPRESSURE: 555300 756.714 180.635 -108.984 -121.533 359.401 -304.207 -57.2247 -368.915 -1292.49 PRESSAVG: 555300 756.092 19.5014 -3.07894 19.5014 550.382 -75.3773 -2.67258 -57.6163 -1275.05 GPRESSAVG: 555300 751.538 25.4753 -8.05551 22.5171 539.278 -84.18 -0.438551 -44.5513 -1280.08 ENERGY: 555300 6439.7209 12063.5338 5083.2148 246.7420 -113475.7947 1100.7950 0.3817 0.0000 35136.6284 -53404.7782 307.8453 -88541.4066 -53214.7219 307.4479 -12281.0299 -58.7923 455340.0626 10.4758 3.5773 SMD 555400 -12.3403 -11.8248 4.51949 0 0 -326.238 PRESSURE: 555400 -11567.3 95.3171 5.45499 95.3171 -11658.9 -105.864 8.88683 -93.4714 -13073.3 GPRESSURE: 555400 618.356 124.768 154.638 123.431 360.638 -134.018 185.725 -173.253 -1131.8 PRESSAVG: 555400 729.839 -46.2124 -29.9456 -46.2124 473.21 -33.7192 -28.3851 -21.1664 -1164.18 GPRESSAVG: 555400 732.256 -48.5281 -27.9106 -42.4128 480.538 -33.0667 -30.3881 -20.7317 -1163.7 ENERGY: 555400 6418.2737 12052.2346 5127.1927 220.9830 -113439.5691 1119.2607 0.5023 0.0000 35156.1286 -53344.9934 308.0161 -88501.1220 -53163.4658 307.5844 -12099.8384 -50.9343 455552.9331 12.9579 16.3656 SMD 555500 -12.6554 -12.7632 4.3457 0 0 -314.233 PRESSURE: 555500 -11705.9 -87.2967 65.8745 -87.2967 -11936.6 -283.148 61.5795 -274.829 -13361 GPRESSURE: 555500 487.201 46.4701 110.591 -15.137 494.844 -365.005 270.25 -468.277 -1223.09 PRESSAVG: 555500 599.382 106.713 2.93708 106.713 471.82 -104.118 -0.0886617 -91.5541 -1094.37 GPRESSAVG: 555500 605.382 112.851 13.3788 108.718 471.728 -94.355 -5.06975 -94.571 -1090.43 ENERGY: 555500 6331.4660 12260.9660 5095.2298 256.4268 -113323.9347 967.5884 0.5609 0.0000 35173.8879 -53237.8088 308.1717 -88411.6968 -53053.7895 308.2428 -12334.4948 -80.3489 454459.1236 -7.7216 -4.4411 SMD 555600 -12.8996 -13.0698 4.24423 0 0 -307.252 PRESSURE: 555600 -11870.2 261.22 31.7164 261.22 -12585.9 13.1215 36.9523 14.3194 -13751.7 GPRESSURE: 555600 428.315 191 65.71 323.239 -149.806 -101.436 -6.85132 -35.8832 -1488.67 PRESSAVG: 555600 793.956 -23.8128 35.1571 -23.8128 411.878 -99.8079 37.0606 -97.6312 -1116.18 GPRESSAVG: 555600 795.544 -25.1234 13.5324 -24.0884 411.756 -92.6212 37.658 -98.6171 -1117.51 ENERGY: 555600 6459.0259 12277.4681 5159.8229 241.8275 -113504.2659 1038.0887 1.0503 0.0000 35141.5602 -53185.4222 307.8885 -88326.9825 -52996.2913 308.9145 -12735.9290 -403.3866 454870.7146 29.8855 29.9307 SMD 555700 -12.8813 -13.2692 4.40722 0 0 -318.646 PRESSURE: 555700 -11933.1 -91.3236 25.4525 -91.3236 -12460.3 197.868 30.9038 195.821 -13448.4 GPRESSURE: 555700 562.53 92.1989 -172.668 82.337 125.385 128.847 111.288 32.5791 -1242.28 PRESSAVG: 555700 763.014 80.6008 112.646 80.6008 374.869 -88.1099 117.656 -86.5402 -1134.57 GPRESSAVG: 555700 758.865 80.624 119.452 79.9877 384.939 -97.4619 116.545 -84.4112 -1142.41 ENERGY: 555700 6437.0008 12158.3563 5073.9130 243.1658 -113400.5010 1016.7719 1.0176 0.0000 35255.2579 -53215.0176 308.8846 -88470.2755 -53027.2192 308.8403 -12613.9100 -184.7887 453253.0256 1.1058 0.4641 SMD 555800 -12.9904 -12.9638 4.31449 0 0 -312.272 PRESSURE: 555800 -11355 253.419 341.333 253.419 -11568.1 336.428 343.691 339.895 -12921.1 GPRESSURE: 555800 1055.71 58.944 77.4294 85.3495 797.128 238.974 203.603 324.819 -827.839 PRESSAVG: 555800 801.053 58.9108 0.646123 58.9108 292.581 91.9826 5.76118 95.2317 -1136.21 GPRESSAVG: 555800 796.287 61.3843 5.31728 50.6241 291.27 88.7039 -1.08736 90.1553 -1132.35 ENERGY: 555800 6332.6276 12149.6566 5095.0199 241.8695 -113376.1267 1172.6585 2.2101 0.0000 35208.9875 -53173.0971 308.4793 -88382.0845 -52985.1767 308.3844 -11948.0454 341.6671 453117.7975 -14.1904 -14.9325 SMD 555900 -12.5519 -12.5664 4.42898 0 0 -320.297 PRESSURE: 555900 -11436.7 406.872 285.648 406.872 -12138.6 201.327 290.99 204.81 -13189 GPRESSURE: 555900 855.165 204.011 -8.35429 140.681 451.783 114.067 -15.189 235.687 -1060.64 PRESSAVG: 555900 712.448 53.9382 127.808 53.9382 469.306 31.4896 132.121 34.8305 -1207.58 GPRESSAVG: 555900 714.43 47.8285 129.846 53.4423 455.846 38.4712 140.454 40.5968 -1199.74 ENERGY: 555900 6369.9968 12232.6410 5120.1488 263.9028 -113472.4919 1228.8316 1.4084 0.0000 35150.2187 -53105.3438 307.9644 -88255.5625 -52922.2747 308.5259 -12254.7726 82.1029 454026.0949 -8.6092 -9.8227 SMD 556000 -12.0303 -12.6607 4.37871 0 0 -316.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 556000 WRITING COORDINATES TO RESTART FILE AT STEP 556000 FINISHED WRITING RESTART COORDINATES PRESSURE: 556000 -11375.1 86.9856 183.605 86.9856 -11365.3 -72.8152 177.356 -77.0979 -13315 GPRESSURE: 556000 942.757 28.2481 -81.0438 -92.2208 653.713 78.7209 -44.1919 -95.8388 -1288.84 PRESSAVG: 556000 907.335 -36.8918 64.451 -36.8918 323.93 104.352 62.96 106.925 -1209.51 GPRESSAVG: 556000 906.294 -38.566 63.5651 -19.9288 335.499 104.542 60.4644 97.907 -1214.54 TIMING: 556000 CPU: 12917.5, 0.0233486/step Wall: 12917.5, 0.0233486/step, 35.3083 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 556000 6423.7002 12332.1409 5075.5809 239.4222 -113365.9211 1185.4392 1.1138 0.0000 35033.1467 -53075.3771 306.9386 -88108.5238 -52893.8033 308.6854 -12018.4612 102.5432 453994.1757 7.2509 9.0846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 556000 WRITING VELOCITIES TO RESTART FILE AT STEP 556000 FINISHED WRITING RESTART VELOCITIES SMD 556100 -11.9684 -12.4792 4.22908 0 0 -306.547 PRESSURE: 556100 -11124.2 266.049 -14.7748 266.049 -11346.8 -69.1236 -24.9174 -72.8553 -13488 GPRESSURE: 556100 1266.72 81.3181 -48.4743 288.897 752.52 -89.7113 112.143 -37.0434 -1311.58 PRESSAVG: 556100 829.442 89.4554 -18.6471 89.4554 517.472 0.635414 -25.8119 -5.54123 -1324.59 GPRESSAVG: 556100 831.136 92.4828 -15.9673 84.7581 507.736 -6.41539 -5.01201 3.00949 -1322.46 ENERGY: 556100 6349.7235 12152.8339 5040.8735 247.4245 -113340.0268 1248.9855 2.0601 0.0000 35195.1697 -53102.9561 308.3582 -88298.1258 -52915.4787 309.0805 -11986.3078 235.8886 454630.7216 7.4409 5.4705 SMD 556200 -12.1616 -12.7113 4.69626 0 0 -339.076 PRESSURE: 556200 -11783.1 -386.589 116.62 -386.589 -11238.4 -462.925 108.403 -460.485 -13749.8 GPRESSURE: 556200 577.165 -305.305 89.9134 -42.9609 761.304 -328.399 336.868 -286.43 -1488.28 PRESSAVG: 556200 789.506 21.9477 154.201 21.9477 460.562 51.8839 144.151 51.2777 -1274.03 GPRESSAVG: 556200 788.637 25.9156 148.751 23.3654 467.013 48.431 137.884 49.0561 -1277.12 ENERGY: 556200 6429.9685 12255.7025 5023.1037 255.2639 -113601.3950 1337.1571 1.5225 0.0000 35227.1694 -53071.5073 308.6385 -88298.6767 -52884.7728 308.7133 -12257.0782 -49.9359 455240.0362 -7.9863 -7.1552 LDB: ============= START OF LOAD BALANCING ============== 12966.6 LDB: ============== END OF LOAD BALANCING =============== 12966.6 SMD 556300 -12.5435 -12.4545 4.71283 0 0 -340.296 PRESSURE: 556300 -11961.7 47.9822 173.775 47.9822 -11797.5 92.5977 172.892 91.1525 -13901.7 GPRESSURE: 556300 376.649 -21.9077 272.328 57.9008 147.449 88.1923 376 -10.0587 -1570.5 PRESSAVG: 556300 711.807 -69.1111 168.004 -69.1111 570.217 -94.3455 161.657 -93.3716 -1291.81 GPRESSAVG: 556300 712.969 -69.8023 169.66 -70.681 564.384 -97.3764 158.874 -89.8714 -1288.94 ENERGY: 556300 6392.6665 12230.6093 5105.9386 231.7103 -112856.0857 847.6591 0.8509 0.0000 35079.6705 -52966.9805 307.3463 -88046.6510 -52781.2295 309.2846 -12553.6568 -348.8008 456369.0489 -3.2634 -3.8626 LDB: ============= START OF LOAD BALANCING ============== 12968.9 LDB: TIME 12968.9 LOAD: AVG 1.54137 MAX 1.6028 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25906 LDB: TIME 12968.9 LOAD: AVG 1.54137 MAX 1.6028 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25906 LDB: ============== END OF LOAD BALANCING =============== 12968.9 SMD 556400 -12.3757 -12.6522 4.33775 0 0 -314.306 PRESSURE: 556400 -11529.3 -63.3979 84.4992 -63.3979 -12055.4 -225.296 83.9129 -218.2 -13883.8 GPRESSURE: 556400 432.251 -242.219 10.0201 -156.625 100.945 -359.407 186.95 -360.962 -1668.86 PRESSAVG: 556400 666.423 -49.6943 118.564 -49.6943 472.241 13.2688 116.489 16.4273 -1189.02 GPRESSAVG: 556400 656.592 -54.2692 106.857 -51.5349 478.39 25.8506 113.106 14.4985 -1187.21 ENERGY: 556400 6325.3774 12334.4180 5029.3088 240.8985 -113295.0471 1130.5955 0.9468 0.0000 35192.4150 -53041.0871 308.3341 -88233.5021 -52846.3860 308.9733 -12489.5141 -378.5554 454770.2587 -16.7857 -17.4111 SMD 556500 -12.4688 -12.4093 4.32529 0 0 -313.509 PRESSURE: 556500 -11474.9 -202.416 -116.968 -202.416 -12082.3 -658.53 -120.188 -659.254 -13132.6 GPRESSURE: 556500 715.482 -140.652 -143.457 -191.497 318.942 -415.942 131.116 -437.135 -860.126 PRESSAVG: 556500 620.411 25.0327 55.6796 25.0327 550.424 -119.135 52.9088 -117.064 -1163.09 GPRESSAVG: 556500 619.963 20.6724 79.7158 17.8234 552.638 -128.504 40.8084 -99.095 -1167.66 ENERGY: 556500 6355.1905 12155.2932 5058.9526 253.9729 -113130.0911 1013.5727 1.0624 0.0000 35271.6440 -53020.4027 309.0282 -88292.0467 -52823.6785 309.3062 -12229.9133 58.0991 455129.1940 2.5824 1.6466 SMD 556600 -12.7975 -12.7383 4.61915 0 0 -333.996 PRESSURE: 556600 -11384.9 78.8564 129.491 78.8564 -11972.5 31.4385 125.963 21.2589 -13547.3 GPRESSURE: 556600 647.394 117.274 -202.203 -7.94285 104.164 2.51003 29.2671 106.632 -1380.72 PRESSAVG: 556600 623.295 -94.3295 27.9639 -94.3295 476.427 -51.3672 24.0365 -52.7249 -1152.94 GPRESSAVG: 556600 637.891 -84.3303 25.7347 -81.7641 466.06 -48.0391 26.361 -62.2068 -1154.35 ENERGY: 556600 6388.6800 12301.3758 5034.0976 259.1955 -113283.2995 1043.6645 1.0570 0.0000 35242.3250 -53012.9042 308.7713 -88255.2292 -52834.7271 309.2995 -12301.5438 -209.7221 454608.1266 -17.7402 -16.7993 SMD 556700 -12.9702 -12.542 4.17856 0 0 -303.454 PRESSURE: 556700 -10951.9 -119.638 264.742 -119.638 -11683.9 -291.527 262.935 -303.404 -13082.3 GPRESSURE: 556700 1035.82 -153.062 165.758 -219.258 700.409 -291.132 215.87 -340.89 -750.114 PRESSAVG: 556700 776.826 -139.851 102.624 -139.851 457.65 1.83075 99.8139 -10.7337 -1248.16 GPRESSAVG: 556700 780.245 -145.728 94.7972 -138.85 457.904 10.4085 101.91 -17.6555 -1247.36 ENERGY: 556700 6346.7070 12147.1239 5096.6166 251.2394 -113485.6264 1248.3558 1.1752 0.0000 35374.4852 -53019.9234 309.9292 -88394.4086 -52836.9972 309.6107 -11906.0377 328.7059 454766.5303 -4.5622 -3.0701 SMD 556800 -12.8831 -12.757 4.06564 0 0 -295.677 PRESSURE: 556800 -11610.9 6.54664 45.0527 6.54664 -11816.6 43.5231 40.9352 30.6366 -13262.3 GPRESSURE: 556800 621.786 -47.4698 214.049 -99.326 471.577 200.621 199.258 32.4443 -1026.22 PRESSAVG: 556800 630.379 -102.838 -0.221856 -102.838 502.103 65.1603 -4.08567 50.8996 -1091.2 GPRESSAVG: 556800 631.627 -98.2747 -6.31944 -111.429 501.691 59.2128 -4.56811 60.7779 -1090.43 ENERGY: 556800 6374.0158 12257.1567 5042.2794 253.2818 -113505.5295 1158.9243 0.8480 0.0000 35394.4262 -53024.5973 310.1039 -88419.0235 -52838.1979 309.7847 -12229.9656 22.3811 454623.6267 13.7597 14.2958 SMD 556900 -12.5085 -12.5298 3.9978 0 0 -291.034 PRESSURE: 556900 -11987 110.821 -14.1462 110.821 -11665 -155.029 -15.3313 -167.709 -13137.6 GPRESSURE: 556900 611.34 5.80372 82.4743 22.3126 572.076 -222.912 -5.80854 -288.916 -1033.29 PRESSAVG: 556900 685.158 3.49072 6.71195 3.49072 468.819 87.6977 4.29091 75.3127 -1182.07 GPRESSAVG: 556900 679.809 -5.82329 16.9112 1.83036 472.439 96.4209 3.85078 62.6135 -1178.7 ENERGY: 556900 6486.8338 12216.6435 5107.0259 235.8317 -113317.8445 1012.2676 0.9471 0.0000 35269.5638 -52988.7312 309.0100 -88258.2950 -52807.0541 309.5091 -12263.1921 50.0424 454586.9888 -9.3632 -8.8184 SMD 557000 -12.1288 -12.0997 4.13929 0 0 -300.934 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 557000 -11783.2 -178.895 -15.3986 -178.895 -11843.6 1.01298 -14.3508 -3.30221 -13363.9 GPRESSURE: 557000 831.339 -314.836 -139.48 -182.88 530.904 -100.149 49.1222 -74.466 -1246.55 PRESSAVG: 557000 606.375 -73.2051 123.192 -73.2051 467.416 -54.3571 124.155 -59.7199 -1052.57 GPRESSAVG: 557000 603.62 -69.0111 109.652 -78.1338 458.882 -56.3829 125.409 -66.0361 -1058.32 TIMING: 557000 CPU: 12940.8, 0.0232685/step Wall: 12940.8, 0.0232685/step, 35.1807 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 557000 6398.0080 12247.4173 5062.2111 242.1877 -113277.2211 1187.4222 0.8273 0.0000 35118.1774 -53020.9701 307.6836 -88139.1475 -52834.9315 309.1443 -12330.2441 38.5630 454083.3446 7.0744 1.3924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 557000 WRITING COORDINATES TO DCD FILE AT STEP 557000 WRITING COORDINATES TO RESTART FILE AT STEP 557000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 557000 FINISHED WRITING RESTART VELOCITIES SMD 557100 -12.0591 -11.9498 4.33845 0 0 -314.84 PRESSURE: 557100 -11573 175.605 -10.3545 175.605 -11534.2 -221.286 -13.5131 -220.628 -13033.3 GPRESSURE: 557100 875.269 -132.14 -249.34 52.8578 537.91 -379.363 -185.042 -141.139 -1168.2 PRESSAVG: 557100 703.735 -15.0268 -16.9844 -15.0268 388.178 -30.629 -16.8498 -32.3218 -1057.67 GPRESSAVG: 557100 698.897 -13.0045 -10.4406 -3.98612 392.485 -37.7366 -23.0335 -28.5015 -1059.76 ENERGY: 557100 6382.6352 12312.6065 5077.6134 248.1186 -113330.6410 1095.3284 1.3305 0.0000 35211.6522 -53001.3562 308.5026 -88213.0085 -52814.1334 309.0715 -12046.8244 81.6601 454231.0401 11.4132 10.5416 SMD 557200 -11.9841 -11.8462 4.47481 0 0 -324.384 PRESSURE: 557200 -11334.7 -49.6742 526.577 -49.6742 -11242.4 -223.475 518.652 -218.327 -13389.9 GPRESSURE: 557200 807.437 -194.327 493.015 -292.879 454.468 -1.1117 395.286 -11.3881 -1389.59 PRESSAVG: 557200 594.691 53.8532 110.865 53.8532 528.512 -108.017 106.006 -107.395 -1037.38 GPRESSAVG: 557200 598.992 62.6801 114.868 48.5163 530.057 -97.6876 117.102 -102.719 -1030.58 ENERGY: 557200 6356.9099 12125.3573 5065.5577 250.0082 -113280.0212 1206.6642 1.7307 0.0000 35366.2570 -52907.5361 309.8571 -88273.7931 -52727.1181 309.5581 -11989.0002 -42.5606 455465.6046 28.6064 32.8221 SMD 557300 -11.9425 -12.0873 4.37507 0 0 -317.524 PRESSURE: 557300 -11128.9 189.003 -11.6916 189.003 -11350.4 -330.037 -25.4705 -314.958 -13173.8 GPRESSURE: 557300 755.945 -97.8543 100.516 -71.1289 672.26 31.5919 119.392 -62.1054 -1280.51 PRESSAVG: 557300 590.339 -74.9852 31.9619 -74.9852 495.17 -120.236 21.9329 -108.428 -1163.4 GPRESSAVG: 557300 587.313 -85.397 39.2159 -75.6003 504.331 -126.366 16.9377 -113.957 -1166.42 ENERGY: 557300 6360.6499 12152.6864 5083.5274 260.7414 -113436.3067 1383.6512 2.3644 0.0000 35256.8014 -52935.8847 308.8982 -88192.6861 -52752.4045 310.3429 -11884.3605 49.2308 455982.2023 -25.9647 -24.9238 SMD 557400 -12.0581 -12.2066 4.0156 0 0 -292.618 PRESSURE: 557400 -11476.5 114.7 -5.45988 114.7 -11693.2 -7.28331 -21.1291 7.31513 -13498.7 GPRESSURE: 557400 555.653 117.102 127.357 115.444 476.862 63.3289 55.1082 43.3734 -1378.83 PRESSAVG: 557400 724.099 3.16306 80.6765 3.16306 432.341 -120.648 67.9854 -108.912 -1193.64 GPRESSAVG: 557400 730.089 -5.85708 69.9718 12.7251 431.041 -135.212 73.7692 -102.246 -1188.02 ENERGY: 557400 6360.3501 12253.9414 5044.5461 253.2749 -113554.7754 1301.7800 2.3052 0.0000 35218.0558 -53120.5220 308.5587 -88338.5778 -52938.2065 308.8681 -12222.8126 -115.4374 455874.7657 -12.3989 -8.9643 SMD 557500 -12.4269 -12.1395 3.97271 0 0 -289.707 PRESSURE: 557500 -12169.1 11.2459 25.828 11.2459 -11746.3 -25.576 14.9845 -7.0168 -13525.3 GPRESSURE: 557500 556.631 -34.612 125.676 25.8199 450.008 116.088 298.335 -62.3903 -1263.58 PRESSAVG: 557500 542.301 -2.68575 -66.9976 -2.68575 550.881 -73.9305 -78.1815 -58.5945 -1103.27 GPRESSAVG: 557500 550.103 -0.983616 -59.7217 3.61726 544.526 -59.7891 -91.2158 -58.3661 -1100.34 ENERGY: 557500 6452.5050 12113.6790 5038.5320 271.7955 -113627.4022 1220.4896 1.6216 0.0000 35388.5531 -53140.2265 310.0525 -88528.7797 -52960.9533 309.6015 -12480.2517 -85.6478 455183.3333 -3.3625 -1.9044 SMD 557600 -11.9587 -12.148 4.25753 0 0 -309.565 PRESSURE: 557600 -12213.9 322.562 -61.7888 322.562 -12377.2 66.4782 -79.7598 89.6048 -13864.3 GPRESSURE: 557600 399.705 209.578 -101.128 183.886 407.11 68.0665 -149.906 -120.599 -1529.26 PRESSAVG: 557600 607.007 65.9184 68.5532 65.9184 620.597 -155.737 52.8261 -133.319 -1294.37 GPRESSAVG: 557600 608.682 74.6268 61.834 50.4342 618.303 -162.756 68.9676 -127.619 -1300.85 ENERGY: 557600 6413.7673 12239.6234 5067.8304 255.4788 -113534.7502 1308.6896 2.6707 0.0000 35029.9706 -53216.7194 306.9108 -88246.6900 -53031.1366 309.4647 -12818.4347 -240.8140 454910.9146 -22.2569 -24.6209 SMD 557700 -11.963 -12.2527 4.57019 0 0 -331.359 PRESSURE: 557700 -11449.9 -55.382 87.8589 -55.382 -11896.9 -36.0355 64.4958 -19.5809 -13304.3 GPRESSURE: 557700 995.769 -108.297 231.064 -7.58608 799.415 58.3221 351.269 -153.942 -854.929 PRESSAVG: 557700 661.014 30.8828 60.9589 30.8828 511.708 -20.8439 42.1762 1.73382 -1063.6 GPRESSAVG: 557700 645.696 42.1634 61.6653 39.1088 515.887 -18.683 37.8241 -14.3045 -1065.34 ENERGY: 557700 6274.3775 12219.3532 5078.9663 267.5350 -113719.7478 1371.4308 3.7063 0.0000 35245.9590 -53258.4198 308.8032 -88504.3788 -53066.2841 308.4659 -12217.0391 313.4186 453639.7663 36.3738 32.0801 SMD 557800 -12.7582 -12.2539 4.38768 0 0 -318.748 PRESSURE: 557800 -11759.3 459.885 301.708 459.885 -11774.4 -120.598 282.693 -107.816 -13687.3 GPRESSURE: 557800 578.605 349.813 266.847 463.52 421.144 -38.3743 315.154 131.154 -1338.44 PRESSAVG: 557800 581.004 84.2005 116.62 84.2005 484.538 -3.83252 95.1575 10.4952 -1079.19 GPRESSAVG: 557800 585.349 66.0515 119.573 80.8026 474.477 -4.3131 99.2926 6.78055 -1083.54 ENERGY: 557800 6256.7911 12063.9716 5155.2830 266.8096 -113628.8525 1198.3925 5.1381 0.0000 35364.8118 -53317.6548 309.8445 -88682.4665 -53127.1689 308.9427 -12407.0034 -112.8955 454102.1503 -4.5481 -7.9040 SMD 557900 -12.2313 -12.5758 4.54735 0 0 -329.91 PRESSURE: 557900 -11728.4 -160.707 -152.259 -160.707 -11422.6 -401.65 -164.314 -394.28 -12847.5 GPRESSURE: 557900 386.709 -10.3677 82.4834 110.636 515.598 -248.214 5.31551 -128.209 -735.51 PRESSAVG: 557900 619.709 127.653 29.7505 127.653 577.803 -89.077 15.9805 -79.7693 -1167.11 GPRESSAVG: 557900 622.047 142.507 28.995 122.38 576.611 -80.0959 8.65725 -62.5259 -1158.61 ENERGY: 557900 6303.3503 12201.8758 5051.0190 271.4246 -113599.8753 1358.6491 3.8283 0.0000 35249.3895 -53160.3387 308.8332 -88409.7283 -52976.7613 309.7257 -11999.4734 55.5988 455055.2409 10.1354 13.3478 SMD 558000 -12.3852 -12.2547 4.75318 0 0 -344.281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 558000 -11874.8 187.349 -161.043 187.349 -11504.4 -290.985 -174.852 -281.798 -13049.1 GPRESSURE: 558000 394.581 60.1006 -18.6123 41.2284 383.082 -66.6926 30.4035 -214.558 -1036.3 PRESSAVG: 558000 634.69 8.04301 21.8507 8.04301 494.322 -39.9938 9.7191 -28.6057 -1139.08 GPRESSAVG: 558000 641.838 0.349881 23.2413 12.271 499.913 -42.4881 11.6438 -26.7573 -1141.26 TIMING: 558000 CPU: 12964.1, 0.0233251/step Wall: 12964.1, 0.0233251/step, 35.2597 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 558000 6382.1796 12195.7024 5010.0372 255.3105 -113471.6461 1164.9049 3.0494 0.0000 35222.6983 -53237.7637 308.5994 -88460.4620 -53054.4785 309.2561 -12142.7731 -86.2133 455589.6397 -3.3573 0.1622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 558000 WRITING COORDINATES TO DCD FILE AT STEP 558000 WRITING COORDINATES TO RESTART FILE AT STEP 558000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 558000 FINISHED WRITING RESTART VELOCITIES SMD 558100 -12.7812 -12.1718 4.44151 0 0 -322.696 PRESSURE: 558100 -11845.7 214.035 -542.031 214.035 -11859.8 -162.56 -558.532 -155.333 -13736.1 GPRESSURE: 558100 576.506 155.763 -251.839 10.5633 149.049 -71.463 -241.082 -168.219 -1368.62 PRESSAVG: 558100 609.193 -8.41078 -125.281 -8.41078 515.257 -111.057 -140.066 -102.063 -1120.94 GPRESSAVG: 558100 615.105 -12.4514 -130.788 -11.7577 521.583 -119.266 -136.89 -103.568 -1119.98 ENERGY: 558100 6410.0930 12198.4699 5081.0513 251.9918 -113711.6977 1271.7751 3.9267 0.0000 35284.2445 -53210.1454 309.1386 -88494.3899 -53022.2486 309.5505 -12480.5303 -214.3565 456109.1326 1.1709 5.5678 SMD 558200 -12.3242 -12.2823 4.27343 0 0 -311.087 PRESSURE: 558200 -12030.8 -179.196 -375.423 -179.196 -11248.4 134.928 -401.431 144.006 -13121.9 GPRESSURE: 558200 777.13 -158.094 -73.5631 -302.376 1025.16 46.5419 -250.061 75.1168 -828.898 PRESSAVG: 558200 569.362 -84.9254 -96.084 -84.9254 519.005 -5.81761 -116.623 2.01412 -1026.5 GPRESSAVG: 558200 564.536 -91.0667 -93.3809 -82.0501 519.221 -5.0402 -124.532 0.217341 -1026.57 ENERGY: 558200 6362.3171 12316.6786 5019.8251 251.7210 -113652.3275 1383.0339 4.0801 0.0000 35310.4196 -53004.2521 309.3679 -88314.6717 -52817.0711 309.6242 -12133.7088 324.4636 455873.3799 20.6229 19.0617 SMD 558300 -12.0829 -12.6388 4.13565 0 0 -301.584 PRESSURE: 558300 -12376.4 -237.494 -152.921 -237.494 -12267.9 458.731 -181.251 459.215 -13634.5 GPRESSURE: 558300 398.462 -161.131 -60.4835 -149.133 260.341 319.433 -91.1852 336.039 -1490.92 PRESSAVG: 558300 627.922 -64.5354 -144.495 -64.5354 479.939 -52.7427 -169.459 -47.9693 -1107.49 GPRESSAVG: 558300 623.223 -57.4924 -144.748 -67.4258 484.486 -50.3441 -166.762 -48.4325 -1112.28 ENERGY: 558300 6353.5732 12250.3249 5106.1581 244.0347 -113359.2356 1222.0094 3.5577 0.0000 35115.3639 -53064.2137 307.6590 -88179.5776 -52882.9896 309.5425 -12759.6025 -277.3736 455769.8808 0.1237 -1.5250 SMD 558400 -12.6044 -12.6758 4.3017 0 0 -313.19 PRESSURE: 558400 -12166.3 -61.6442 -65.3875 -61.6442 -11849.4 -40.2462 -95.3197 -33.7541 -13901.5 GPRESSURE: 558400 341.434 -107.412 -59.7557 -100.335 428.695 -38.1334 -105.705 -147.559 -1478.79 PRESSAVG: 558400 589.281 -119.36 9.558 -119.36 576.358 -63.0687 -24.3017 -59.0596 -1084.91 GPRESSAVG: 558400 582.453 -120.775 9.01437 -107.315 567.813 -64.0427 -20.4525 -48.9189 -1088.23 ENERGY: 558400 6406.2630 12359.2464 5042.7269 235.7515 -113472.1776 1049.2861 4.1754 0.0000 35370.5724 -53004.1557 309.8950 -88374.7281 -52818.0948 310.8617 -12639.0731 -236.2203 455437.9598 26.9094 20.6799 SMD 558500 -13.0828 -12.5268 4.39829 0 0 -319.971 PRESSURE: 558500 -11957.5 -449.364 -280.132 -449.364 -11338.6 -84.6955 -307.332 -74.0518 -13640.6 GPRESSURE: 558500 360.193 -214.19 -58.2097 -310.221 805.23 232.614 -328.908 -215.08 -1418 PRESSAVG: 558500 581.917 -48.6176 -126.108 -48.6176 660.391 7.02503 -154.739 14.2272 -1268.31 GPRESSAVG: 558500 579.687 -41.7901 -128.247 -66.7651 659.915 11.6158 -155.338 6.85802 -1261.65 ENERGY: 558500 6332.6380 12190.2196 5046.3333 255.6248 -113428.5819 1180.2947 3.9100 0.0000 35460.5307 -52959.0309 310.6831 -88419.5616 -52772.0602 309.6772 -12312.2506 -84.1939 455443.2236 -8.6672 -7.3501 SMD 558600 -13.0768 -12.7254 3.93782 0 0 -288.047 PRESSURE: 558600 -11587 185.064 -89.3757 185.064 -11566.9 -93.1794 -106.535 -80.6386 -12946.5 GPRESSURE: 558600 579.376 190.841 -88.6397 75.1537 586.934 -48.1936 26.7634 -34.572 -996.554 PRESSAVG: 558600 568.494 -84.273 27.7548 -84.273 598.663 -62.8558 3.71258 -52.5234 -1151.07 GPRESSAVG: 558600 577.606 -87.564 34.8842 -66.9576 601.902 -68.0945 5.96682 -58.0881 -1153.65 ENERGY: 558600 6427.3712 12217.1690 5058.2161 259.6738 -113547.5212 1137.9844 2.1174 0.0000 35472.0031 -52972.9862 310.7836 -88444.9893 -52790.6666 310.5223 -12033.4707 56.5853 455462.6716 5.3610 8.6199 SMD 558700 -13.2136 -12.9241 4.13238 0 0 -301.635 PRESSURE: 558700 -11515.4 223.669 26.7385 223.669 -12147.1 -112.291 2.70096 -101.673 -13027.2 GPRESSURE: 558700 818.798 196.376 -194.773 48.43 238.336 -206.881 82.3803 -181.181 -926.842 PRESSAVG: 558700 561.61 -31.3932 44.1484 -31.3932 588.963 -42.6325 26.6247 -29.6522 -1191.33 GPRESSAVG: 558700 560.513 -22.0111 37.5187 -40.7055 589.5 -34.6122 21.1705 -30.2312 -1189.51 ENERGY: 558700 6459.4579 12325.1567 5089.8868 254.0074 -113455.0397 1123.4548 3.8201 0.0000 35257.1465 -52942.1095 308.9012 -88199.2560 -52764.4828 310.0711 -12229.8853 43.4308 454945.7273 -13.5852 -13.1644 SMD 558800 -13.2756 -12.6278 4.1108 0 0 -300.205 PRESSURE: 558800 -12320.2 -343.111 171.913 -343.111 -12237.8 -296.874 149.285 -293.029 -13094.4 GPRESSURE: 558800 115.375 -316.607 169.888 -362.465 212.546 -50.3748 282.331 -13.2936 -1126.88 PRESSAVG: 558800 716.598 -36.0474 120.803 -36.0474 466.019 7.68552 96.1806 14.0108 -1236.66 GPRESSAVG: 558800 717.542 -35.279 116.58 -30.7922 468.862 8.4309 108.107 17.0471 -1232.82 ENERGY: 558800 6540.9815 12362.3192 5125.3029 249.8278 -113588.8492 1106.7241 3.3868 0.0000 35212.5654 -52987.7415 308.5106 -88200.3068 -52802.9124 310.3946 -12550.7784 -266.3191 454836.9284 -18.0145 -15.4716 SMD 558900 -12.5126 -12.2711 4.21748 0 0 -307.686 PRESSURE: 558900 -12026.1 155.686 -401.392 155.686 -11925.6 -341.131 -420.257 -343.653 -14047.2 GPRESSURE: 558900 258.66 274.56 -190.761 60.9498 536.449 -168.755 -129.469 -245.272 -1677.78 PRESSAVG: 558900 771.9 -143.064 -10.4575 -143.064 466.496 22.7379 -31.1876 22.4051 -1124.62 GPRESSAVG: 558900 769.257 -152.825 -1.11154 -145.449 461.503 15.8739 -35.5533 22.1029 -1124.58 ENERGY: 558900 6493.1879 12341.8509 5153.4644 265.1746 -113927.6067 1257.3040 2.2326 0.0000 35487.0531 -52927.3393 310.9155 -88414.3924 -52742.4229 310.0856 -12666.3186 -294.2226 454933.2280 37.9237 35.3927 SMD 559000 -11.8468 -12.5368 4.3232 0 0 -315.101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 559000 -11704.3 -191.777 -261.469 -191.777 -11377.7 123.29 -286.753 119.75 -13127.9 GPRESSURE: 559000 778.006 -155.371 -134.654 -58.105 783.277 -55.0477 -48.5264 67.276 -764.701 PRESSAVG: 559000 652.717 -24.4347 -0.452327 -24.4347 497.3 48.8851 -23.58 46.8558 -1150.36 GPRESSAVG: 559000 650.312 -29.7848 -14.7472 -24.6314 494.355 44.9985 -22.1816 45.201 -1152.82 TIMING: 559000 CPU: 12987.4, 0.0232468/step Wall: 12987.4, 0.0232468/step, 35.135 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 559000 6380.4073 12285.4281 5086.5539 258.4748 -113883.5712 1525.5926 3.3196 0.0000 35341.7155 -53002.0793 309.6421 -88343.7948 -52819.4576 310.5660 -12070.0062 265.5272 454575.5708 -0.1156 -2.7166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 559000 WRITING COORDINATES TO DCD FILE AT STEP 559000 WRITING COORDINATES TO RESTART FILE AT STEP 559000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 559000 FINISHED WRITING RESTART VELOCITIES SMD 559100 -12.2371 -12.2722 4.04978 0 0 -296.174 PRESSURE: 559100 -11166.3 83.6894 -52.1451 83.6894 -11446.4 63.7917 -69.9417 58.4815 -12837.8 GPRESSURE: 559100 998.706 -127.17 58.9027 13.1057 928.722 7.82729 46.8183 -31.9012 -715.652 PRESSAVG: 559100 613.427 56.6987 -67.9483 56.6987 447.519 69.8155 -88.9985 64.0717 -1132.42 GPRESSAVG: 559100 612.861 70.0127 -61.9139 55.7292 447.225 77.1977 -86.7468 64.993 -1133.41 ENERGY: 559100 6422.7576 12316.4345 5073.3758 277.1527 -113794.3929 1413.2778 2.3285 0.0000 35295.5404 -52993.5256 309.2376 -88289.0660 -52806.7742 309.8975 -11816.8521 403.9254 454046.2873 -23.8262 -24.4409 SMD 559200 -12.2672 -12.2786 4.24594 0 0 -309.872 PRESSURE: 559200 -11429.6 364.801 42.8657 364.801 -11563.7 -219.204 19.9193 -228.283 -12991.6 GPRESSURE: 559200 595.243 272.631 91.1047 1.21083 456.299 -114.591 4.98484 -171.394 -1203.75 PRESSAVG: 559200 698.942 98.3369 4.41522 98.3369 473.87 21.4299 -16.9256 13.5566 -1159.5 GPRESSAVG: 559200 702.543 90.7378 2.14287 99.8382 482.98 18.9055 -19.9501 20.9612 -1155.47 ENERGY: 559200 6438.8331 12301.4358 5047.7982 238.4444 -113665.4043 1275.8354 3.6330 0.0000 35321.1075 -53038.3168 309.4616 -88359.4243 -52855.0708 310.1430 -11994.9761 -50.7347 454106.7811 4.4370 10.0164 SMD 559300 -12.4804 -12.4546 4.05064 0 0 -296.372 PRESSURE: 559300 -11306.9 116.609 -76.2551 116.609 -11297.5 145.254 -99.6094 144.186 -13627.3 GPRESSURE: 559300 620.9 55.6795 139.681 -176.548 713.992 336.917 -153.258 127.972 -1495.24 PRESSAVG: 559300 631.281 125.713 12.0584 125.713 531.792 -69.8201 -11.1862 -74.1558 -1173.77 GPRESSAVG: 559300 635.426 109.515 19.792 123.119 534.007 -67.5622 -11.2433 -69.6994 -1176.87 ENERGY: 559300 6337.5666 12339.0123 5000.9636 229.4613 -113500.5181 1169.4823 3.2398 0.0000 35376.1000 -53044.6921 309.9434 -88420.7921 -52851.8025 309.3391 -12077.2467 -53.4488 453392.7274 -3.5668 -2.4804 SMD 559400 -12.8766 -12.8254 4.20124 0 0 -306.906 PRESSURE: 559400 -11543.4 164.781 -181.239 164.781 -11933.7 108.72 -210.153 114.724 -13144.7 GPRESSURE: 559400 706.842 -42.086 -136.916 104.446 753.34 87.6246 19.8488 28.5759 -946.843 PRESSAVG: 559400 700.593 16.7696 -129.636 16.7696 542.043 107.562 -154.708 107.196 -1226.43 GPRESSAVG: 559400 699.885 32.7715 -130.494 18.0165 540.381 109.478 -158.959 94.3584 -1222.9 ENERGY: 559400 6467.5681 12375.2105 5094.7452 238.6330 -113818.5686 1334.3313 4.1273 0.0000 35397.9436 -52906.0097 310.1348 -88303.9533 -52723.2354 310.1643 -12207.2495 171.1129 453756.1165 5.4031 5.7899 SMD 559500 -13.2225 -12.5714 3.96912 0 0 -290.848 PRESSURE: 559500 -11438.8 284.199 55.9957 284.199 -11748.7 276.578 26.3866 287.255 -12840.5 GPRESSURE: 559500 579.303 99.2727 122.585 333.871 574.671 164.236 -55.5248 389.076 -855.574 PRESSAVG: 559500 688.821 67.7009 3.74176 67.7009 566.019 141.762 -26.1609 151.825 -1163.63 GPRESSAVG: 559500 692.028 60.6091 -2.84948 75.3196 559.388 146.499 -22.3897 149.357 -1170.57 ENERGY: 559500 6436.6494 12244.0731 5055.6028 259.9449 -113688.5056 1303.4455 3.9424 0.0000 35545.4961 -52839.3515 311.4275 -88384.8477 -52657.1484 311.0330 -12009.3180 99.4667 453956.3136 30.4046 26.9496 SMD 559600 -12.6841 -12.2791 4.00283 0 0 -293.259 PRESSURE: 559600 -11915.1 123.295 120.571 123.295 -11890.7 114.605 95.2777 127.876 -12990.3 GPRESSURE: 559600 171.33 -36.9396 -71.0563 -24.8417 329.87 73.5832 -157.182 50.3317 -986.075 PRESSAVG: 559600 611.328 46.0277 -3.36813 46.0277 516.908 2.61804 -29.6098 14.9096 -1132.85 GPRESSAVG: 559600 603.707 47.7348 -0.0511321 49.0529 523.702 -7.5176 -32.8785 29.0526 -1124.73 ENERGY: 559600 6394.1399 12458.0817 5132.7250 258.0115 -113428.9524 952.9072 4.7533 0.0000 35355.2036 -52873.1302 309.7603 -88228.3338 -52675.5848 310.7627 -12265.3770 -161.6248 454638.0126 -1.5382 0.8925 SMD 559700 -12.2294 -11.7546 4.06082 0 0 -297.357 PRESSURE: 559700 -12547.4 76.1773 -574.601 76.1773 -12607.9 280.255 -594.888 301.899 -13342.3 GPRESSURE: 559700 272.791 -90.8253 -533.69 -45.966 7.10063 196.469 -415.149 202.675 -1017.72 PRESSAVG: 559700 607.404 38.6228 -45.593 38.6228 441.932 106.048 -65.3775 121.877 -1053.77 GPRESSAVG: 559700 611.521 42.6991 -36.1802 29.9137 442.529 117.843 -67.9884 109.591 -1052.33 ENERGY: 559700 6483.1973 12268.2004 5043.2033 255.6065 -113333.3119 1136.6679 4.5770 0.0000 35312.5561 -52829.3033 309.3867 -88141.8594 -52642.9200 310.3587 -12832.5287 -245.9412 455433.7770 -1.4791 0.5728 SMD 559800 -11.9589 -11.9639 4.07269 0 0 -298.252 PRESSURE: 559800 -11714.6 -72.3244 223.426 -72.3244 -11547.8 237.366 214.696 254.631 -14119.9 GPRESSURE: 559800 803.033 -29.899 68.2941 -39.699 842.509 163.983 -57.9069 253.486 -1584.45 PRESSAVG: 559800 660.533 54.0635 -86.9363 54.0635 495.029 57.5936 -101.841 75.3602 -1106.79 GPRESSAVG: 559800 664.085 50.5931 -95.3845 48.7328 489.444 45.0488 -98.4895 76.7881 -1112.23 ENERGY: 559800 6432.7650 12239.8880 5062.0906 249.7561 -113696.0708 1367.6747 3.6044 0.0000 35416.1579 -52924.1342 310.2943 -88340.2921 -52738.1993 310.8717 -12460.7669 20.3654 455817.4704 16.2564 13.7670 SMD 559900 -11.9299 -12.0531 4.09763 0 0 -300.054 PRESSURE: 559900 -11676.6 -60.8514 418.851 -60.8514 -12094.8 126.168 398.485 128.617 -12941 GPRESSURE: 559900 802.265 -179.391 230.072 75.3159 379.59 7.01993 129.385 69.9467 -805.332 PRESSAVG: 559900 809.544 38.822 151.974 38.822 407.396 -35.3284 140.183 -26.0242 -1141.96 GPRESSAVG: 559900 801.013 45.053 140.211 42.0777 411.069 -32.8498 141.867 -22.1551 -1146.17 ENERGY: 559900 6453.6853 12280.8247 5035.4163 260.2213 -113765.5850 1471.1243 3.1669 0.0000 35254.2701 -53006.8761 308.8760 -88261.1462 -52826.0293 310.2721 -12237.4631 125.5078 454192.7474 24.9931 21.9717 SMDTITLE: TS CURRENT_POSITION FORCE SMD 560000 -12.056 -12.593 4.07799 0 0 -298.759 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 560000 -11126.6 -125.195 -173.98 -125.195 -11951.3 109.319 -183.81 112.728 -13048 GPRESSURE: 560000 1050.91 -142.543 9.88282 -294.702 104.467 339.584 -110.702 321.633 -915.831 PRESSAVG: 560000 751.1 2.00814 -8.98615 2.00814 346.784 -53.7838 -25.346 -51.7598 -1125.06 GPRESSAVG: 560000 753.258 2.54278 -1.90828 -7.05171 341.198 -44.9829 -32.2108 -59.7013 -1123.52 TIMING: 560000 CPU: 13010.5, 0.0231299/step Wall: 13010.5, 0.0231299/step, 34.9519 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560000 6363.3054 12312.1520 5035.0851 251.5234 -113632.1007 1324.9581 3.2166 0.0000 35316.6151 -53025.2449 309.4222 -88341.8600 -52836.3447 310.1260 -12041.9750 79.8473 455356.2502 -9.0592 -9.6882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 560000 WRITING COORDINATES TO DCD FILE AT STEP 560000 WRITING COORDINATES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART VELOCITIES SMD 560100 -12.1346 -12.9547 4.31557 0 0 -315.335 PRESSURE: 560100 -10773 187.438 -79.7621 187.438 -11669 -84.0701 -89.0548 -86.3976 -12953.2 GPRESSURE: 560100 1267.02 183.746 -76.177 94.8949 479.869 85.9123 109.767 139.401 -855.488 PRESSAVG: 560100 771.356 -41.647 12.473 -41.647 387.979 -18.194 5.22464 -17.2014 -1183.57 GPRESSAVG: 560100 772.037 -33.7349 27.0057 -28.9327 392.932 -20.6074 15.3067 -5.48034 -1188.46 ENERGY: 560100 6460.6304 12225.4572 5087.8954 260.5246 -113770.0107 1535.4427 0.8855 0.0000 35282.8458 -52916.3290 309.1264 -88199.1748 -52736.0465 310.1630 -11798.3653 297.1324 455368.2337 -8.0780 -7.8299 SMD 560200 -12.3748 -12.7285 4.24432 0 0 -310.454 PRESSURE: 560200 -12105.6 152.368 -39.4928 152.368 -12024.7 86.5358 -49.3751 80.2001 -13261.5 GPRESSURE: 560200 95.7019 107.738 -138.96 -166.686 169.604 105.244 -135.383 177.934 -1399.58 PRESSAVG: 560200 716.285 -57.5994 -6.18099 -57.5994 492.139 -34.5126 -14.9955 -38.0283 -1153.96 GPRESSAVG: 560200 718.277 -74.3013 -16.7342 -56.0301 495.849 -38.4784 -10.7051 -39.9125 -1148.01 ENERGY: 560200 6380.4817 12280.6118 5096.6924 254.4848 -113497.3711 1088.3388 0.9927 0.0000 35484.8631 -52910.9056 310.8963 -88395.7687 -52717.5996 310.3329 -12463.9087 -378.0915 456171.8785 18.1562 22.0393 LDB: ============= START OF LOAD BALANCING ============== 13059.5 LDB: ============== END OF LOAD BALANCING =============== 13059.5 SMD 560300 -12.3292 -12.9179 4.11096 0 0 -301.258 PRESSURE: 560300 -11530.9 169.04 -115.259 169.04 -11342.3 233.169 -131.976 234.036 -12677.9 GPRESSURE: 560300 1049.54 94.7274 -160.166 179.88 776.612 -2.23303 -53.8507 255.57 -686.494 PRESSAVG: 560300 726.533 11.4749 11.7027 11.4749 517.393 56.0074 1.3178 53.6929 -1186.06 GPRESSAVG: 560300 726.542 12.215 12.2488 4.73875 507.3 51.8313 -8.55356 49.9299 -1183.03 ENERGY: 560300 6301.7270 12275.4947 5051.5634 277.1397 -113919.5747 1548.3867 1.8658 0.0000 35430.0785 -53033.3190 310.4163 -88463.3975 -52840.2261 310.3376 -11850.3598 379.8843 454035.3918 19.2878 16.9380 LDB: ============= START OF LOAD BALANCING ============== 13061.8 LDB: TIME 13061.8 LOAD: AVG 1.54947 MAX 1.58879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26678 LDB: TIME 13061.8 LOAD: AVG 1.54947 MAX 1.58879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26678 LDB: ============== END OF LOAD BALANCING =============== 13061.8 SMD 560400 -12.3036 -12.959 4.0957 0 0 -300.267 PRESSURE: 560400 -11868.2 -109.37 108.393 -109.37 -11525.2 251.568 83.9015 253.171 -13225.4 GPRESSURE: 560400 787.652 104.997 -44.7213 -191.896 828.249 3.39322 -68.7403 -7.01034 -1133.73 PRESSAVG: 560400 600.257 -59.5838 29.0216 -59.5838 527.371 86.6444 8.07573 85.4893 -1194.63 GPRESSAVG: 560400 604.476 -55.7853 30.4477 -58.6036 528.527 88.8768 11.722 80.5097 -1194.03 ENERGY: 560400 6400.2177 12310.7505 5024.1446 255.5077 -113785.7914 1453.6125 2.7899 0.0000 35300.3929 -53038.3755 309.2801 -88338.7684 -52850.4014 310.4242 -12206.2707 160.7227 454646.7694 -22.3351 -20.3432 SMD 560500 -12.1082 -12.2402 3.96638 0 0 -291.352 PRESSURE: 560500 -11920.3 -93.3828 213.376 -93.3828 -11920.8 -113.16 190.687 -114.567 -13944.2 GPRESSURE: 560500 510.08 -178.613 84.2927 -64.2523 610.747 -173.443 109.795 -248.882 -1622.88 PRESSAVG: 560500 629.767 -4.4697 38.6623 -4.4697 527.858 105.27 15.7992 106.381 -1100.69 GPRESSAVG: 560500 616.55 -3.01665 42.4869 -9.48966 531.428 96.8765 11.3205 111.596 -1098.45 ENERGY: 560500 6475.3701 12278.1943 5020.8921 248.7009 -113476.3878 1201.2513 3.0525 0.0000 35169.0380 -53079.8887 308.1292 -88248.9266 -52894.1817 309.8487 -12595.0881 -167.3510 455504.1653 18.9777 16.5105 SMD 560600 -12.2753 -12.045 4.01798 0 0 -295.006 PRESSURE: 560600 -11884 -8.98163 23.103 -8.98163 -11622 46.9474 -0.191004 48.8893 -13488.2 GPRESSURE: 560600 633.247 -103.558 156.29 -144.43 620.322 131.717 177.005 -60.0319 -1227.16 PRESSAVG: 560600 601.017 -71.2285 89.8787 -71.2285 652.553 41.2244 66.6808 45.3177 -1207.93 GPRESSAVG: 560600 597.34 -79.1538 84.99 -60.4458 643.442 56.107 74.7849 39.9492 -1206.18 ENERGY: 560600 6457.9497 12277.7795 5024.2534 238.2361 -113512.2342 1191.6254 3.7544 0.0000 35197.4833 -53121.1526 308.3785 -88318.6359 -52934.5278 308.7444 -12331.4086 8.8020 455385.9037 15.2132 11.5326 SMD 560700 -12.7251 -12.3518 3.9902 0 0 -293.146 PRESSURE: 560700 -11798.5 -45.3184 -213.748 -45.3184 -12014.6 27.7201 -229.839 29.8153 -14071.2 GPRESSURE: 560700 -0.82472 -87.4529 -71.0673 -21.1475 -97.1044 -26.0553 -311.846 -168.568 -1989.21 PRESSAVG: 560700 701.739 -108.78 -87.0766 -108.78 466.65 22.9892 -109.703 23.8877 -1142.76 GPRESSAVG: 560700 709.466 -99.6542 -86.5897 -107.089 467.974 4.91883 -109.792 19.8961 -1154.14 ENERGY: 560700 6505.3684 12276.8564 4989.3340 248.3337 -113079.0411 766.9320 1.3101 0.0000 35182.4130 -53108.4935 308.2464 -88290.9065 -52929.0936 309.5467 -12628.1039 -695.7145 456532.4489 8.5435 7.7666 SMD 560800 -12.8969 -12.4052 4.39912 0 0 -321.627 PRESSURE: 560800 -10863.7 -331.649 -331.147 -331.649 -10702.9 554.899 -346.112 559.528 -13278.9 GPRESSURE: 560800 1103.24 -389.916 -167.877 -156.044 1400.29 266.668 -261.538 53.8799 -974.741 PRESSAVG: 560800 703.834 -182.761 -123.333 -182.761 537.742 43.2171 -142.775 45.1512 -1253.66 GPRESSAVG: 560800 712.704 -178.349 -112.783 -181.133 545.938 48.1005 -140.686 44.493 -1252.2 ENERGY: 560800 6382.1973 12261.1721 5023.7024 238.3138 -113832.4843 1446.7793 1.3283 0.0000 35335.8942 -53143.0968 309.5911 -88478.9910 -52956.2590 309.1779 -11615.1599 509.5948 454345.1226 -4.0277 2.1476 SMD 560900 -12.8202 -12.259 4.50363 0 0 -328.957 PRESSURE: 560900 -11417.2 -351.828 -391.486 -351.828 -11846.4 448.236 -407.644 450.243 -13248.3 GPRESSURE: 560900 942.858 -310.565 -3.39587 -240.663 609.855 38.382 -249.394 230.554 -878.482 PRESSAVG: 560900 779.208 -234.171 -159.173 -234.171 488.289 109.774 -174.288 116.524 -1226.98 GPRESSAVG: 560900 774.02 -233.289 -171.794 -234.222 482.079 117.021 -181.03 122.584 -1216.75 ENERGY: 560900 6355.3462 12229.9839 5064.4802 249.0050 -113681.2902 1333.1701 1.9289 0.0000 35379.4665 -53067.9093 309.9729 -88447.3758 -52875.9942 309.4662 -12170.6685 224.7433 453545.3071 13.5044 13.1161 SMD 561000 -12.6571 -12.3567 4.43452 0 0 -324.225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 561000 -12084.2 162.102 -192.421 162.102 -12260.7 69.2334 -208.795 71.3998 -13984.8 GPRESSURE: 561000 522.402 202.123 -62.7037 110.303 -16.5359 -21.5094 -94.1081 -123.133 -1767.31 PRESSAVG: 561000 677.134 -104.464 -127.929 -104.464 533.225 98.959 -141.79 101.71 -1176.97 GPRESSAVG: 561000 682.306 -114.64 -127.859 -101.658 530.676 98.0105 -141.758 114.399 -1179.87 TIMING: 561000 CPU: 13033.7, 0.0231692/step Wall: 13033.7, 0.0231692/step, 35.0048 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 561000 6316.8676 12228.5875 5055.7131 251.6833 -113747.6206 1334.2419 1.9479 0.0000 35406.3450 -53152.2344 310.2084 -88558.5793 -52952.9710 309.4393 -12776.5752 -420.4823 454474.3020 11.1293 11.0383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 561000 WRITING COORDINATES TO DCD FILE AT STEP 561000 WRITING COORDINATES TO RESTART FILE AT STEP 561000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 561000 FINISHED WRITING RESTART VELOCITIES SMD 561100 -12.6579 -12.2594 4.24972 0 0 -311.455 PRESSURE: 561100 -11336.9 -308.391 -27.2586 -308.391 -11637.6 269.083 -53.1857 258.554 -12989.1 GPRESSURE: 561100 1001.6 -257.505 58.5504 -151.034 712.745 110.621 -55.8145 12.3697 -927.452 PRESSAVG: 561100 656.982 -196.808 -105.218 -196.808 546.934 86.8121 -125.315 82.5514 -1204.62 GPRESSAVG: 561100 649.173 -195.919 -105.057 -197.413 547.348 91.4424 -119.664 68.249 -1196.61 ENERGY: 561100 6362.9844 12197.2673 5026.1984 247.1681 -113541.7116 1339.7342 3.0977 0.0000 35239.5174 -53125.7441 308.7467 -88365.2615 -52941.0934 309.4317 -11987.8589 262.2964 455323.8733 -0.2357 -0.0287 SMD 561200 -13.0253 -12.1913 4.31241 0 0 -315.88 PRESSURE: 561200 -11699.6 165.007 98.4529 165.007 -11740.8 -204.313 72.8625 -207.672 -13047.4 GPRESSURE: 561200 531.421 77.5712 119.62 151.691 205.027 -246.614 36.9413 -167.243 -1049.94 PRESSAVG: 561200 672.884 -10.4036 -75.1196 -10.4036 504.016 46.8472 -100.314 40.6595 -1118.28 GPRESSAVG: 561200 670.561 0.0458875 -68.321 -20.528 512.236 36.5392 -105.564 35.7591 -1124.52 ENERGY: 561200 6366.0043 12223.8888 5015.1056 248.7586 -113453.2888 1208.8592 3.3618 0.0000 35292.2706 -53095.0398 309.2089 -88387.3104 -52901.1311 308.3056 -12162.6043 -104.4963 456930.8335 19.5406 19.4246 SMD 561300 -13.196 -12.2649 4.31149 0 0 -315.886 PRESSURE: 561300 -11535 -498.492 -51.0142 -498.492 -11512.7 231.269 -78.7015 227.104 -12723.6 GPRESSURE: 561300 793.991 -335.238 -86.9468 -147.297 570.423 30.1583 -157.664 8.059 -829.417 PRESSAVG: 561300 655.056 -85.6616 -42.2255 -85.6616 439.27 139.604 -67.638 133.402 -1089.25 GPRESSAVG: 561300 656.378 -81.3123 -42.7543 -75.186 433.896 145.09 -71.2288 147.842 -1092.68 ENERGY: 561300 6410.4652 12218.0108 5041.9757 237.0954 -113665.2417 1463.2218 3.2219 0.0000 35211.1787 -53080.0723 308.4984 -88291.2510 -52898.2806 309.5269 -11923.7357 178.3321 456540.0602 1.6927 -0.8004 SMD 561400 -12.8407 -12.2745 3.83821 0 0 -283.072 PRESSURE: 561400 -11956.2 -378.027 -64.4745 -378.027 -11775.9 261.168 -91.2562 263.546 -12841.3 GPRESSURE: 561400 384.944 -154.478 13.5893 -77.0858 617.781 137.132 -117.958 203.16 -1076.31 PRESSAVG: 561400 698.817 -73.0165 -24.4587 -73.0165 410.727 82.4118 -52.6185 79.0472 -1164.98 GPRESSAVG: 561400 711.168 -75.3427 -29.6442 -79.2601 416.666 91.8814 -51.9979 67.4148 -1170.41 ENERGY: 561400 6396.8913 12205.0986 5043.2081 242.6141 -113392.4457 1149.2425 3.9805 0.0000 35293.0318 -53058.3788 309.2156 -88351.4106 -52875.8668 309.0157 -12191.1281 -24.5277 456052.6874 -18.4783 -14.1931 SMD 561500 -12.8158 -12.3604 3.85488 0 0 -284.3 PRESSURE: 561500 -11823.7 -548.638 -246.352 -548.638 -12334.1 8.25961 -267.248 13.5451 -12948.7 GPRESSURE: 561500 254.243 -400.549 -166.735 -197.496 15.2836 8.97772 -56.9281 -184.927 -1022.16 PRESSAVG: 561500 704.045 -138.002 -97.1025 -138.002 376.039 59.9521 -121.232 63.4661 -1103.68 GPRESSAVG: 561500 687.696 -135.505 -90.1584 -132.171 392.077 50.4183 -115.389 57.1894 -1103.57 ENERGY: 561500 6335.2792 12321.3505 5096.2852 245.3623 -113521.9942 1132.2937 2.3172 0.0000 35274.7520 -53114.3541 309.0554 -88389.1061 -52927.0033 309.2676 -12368.8543 -250.8763 455786.1559 -7.8657 -7.9339 SMD 561600 -13.1337 -12.1791 4.47954 0 0 -327.77 PRESSURE: 561600 -11509.8 -166.76 -160.921 -166.76 -12292.6 31.4204 -188.795 36.3335 -12925.8 GPRESSURE: 561600 796.026 -243.367 -126.888 -83.7171 387.31 -84.5546 -54.2595 -50.6361 -831.669 PRESSAVG: 561600 792.488 -191.416 -66.2828 -191.416 351.699 -99.8199 -90.049 -92.4861 -1085.53 GPRESSAVG: 561600 795.511 -193.883 -69.9961 -209.613 339.509 -95.1636 -100.828 -83.5042 -1080.92 ENERGY: 561600 6379.0590 12283.4546 5054.1160 236.5005 -113773.6262 1406.9550 4.3629 0.0000 35393.7357 -53015.4425 310.0979 -88409.1782 -52832.6440 310.2305 -12242.7246 117.2224 454787.1777 19.5531 18.0338 SMD 561700 -13.2524 -12.1241 4.6091 0 0 -336.841 PRESSURE: 561700 -11713.1 -269.593 59.554 -269.593 -12429.2 178.915 29.816 185.176 -13853.9 GPRESSURE: 561700 444.3 -38.2441 119.057 -41.273 -139.306 17.5685 -125.082 67.6479 -1786.73 PRESSAVG: 561700 742.82 -178.434 -20.3554 -178.434 414.569 116.981 -47.0252 122.878 -1078.1 GPRESSAVG: 561700 739.279 -193.564 -19.9802 -168.638 405.569 115.493 -40.7946 125.392 -1074.26 ENERGY: 561700 6476.5926 12268.3628 5065.6169 248.4219 -113505.6484 1189.9527 5.1851 0.0000 35371.3381 -52880.1783 309.9017 -88251.5163 -52698.7316 310.9647 -12665.3833 -493.9119 455724.2556 26.4314 23.5283 SMD 561800 -12.6245 -11.9622 4.3355 0 0 -317.901 PRESSURE: 561800 -11641.5 -86.3872 174.385 -86.3872 -12092.2 202.127 147.717 202.572 -13183.5 GPRESSURE: 561800 722.241 -33.1629 20.4348 -90.9504 405.234 74.2618 -68.961 118.032 -1093.88 PRESSAVG: 561800 724.898 -182.122 -36.2587 -182.122 413.768 35.0657 -66.1093 36.9499 -1224.79 GPRESSAVG: 561800 734.059 -164.068 -40.624 -181.785 411.778 36.6454 -65.6795 32.2587 -1218.64 ENERGY: 561800 6279.9829 12329.2052 5055.1674 244.9285 -113635.9655 1231.5398 4.3352 0.0000 35492.6932 -52998.1132 310.9649 -88490.8064 -52800.7622 310.9808 -12305.7223 11.1987 455608.0825 -28.7094 -24.2666 SMD 561900 -12.4688 -12.0595 3.8762 0 0 -286.059 PRESSURE: 561900 -11250.1 221.834 -137.029 221.834 -11625.4 382.841 -165.238 385.885 -12922.7 GPRESSURE: 561900 980.542 145.131 -82.7648 323.205 883.419 177.852 -161.088 197.897 -852.981 PRESSAVG: 561900 708.511 -75.2717 -3.97143 -75.2717 422.511 86.6958 -33.6129 88.8918 -1103.67 GPRESSAVG: 561900 701.125 -86.5375 4.28948 -69.2493 433.965 89.8165 -28.9533 79.4225 -1109.6 ENERGY: 561900 6344.1050 12367.7945 5010.7166 241.7094 -113755.7386 1477.2019 3.9284 0.0000 35366.0064 -52944.2763 309.8550 -88310.2827 -52757.0004 310.0785 -11932.7358 336.9931 454039.9823 9.1180 8.4952 SMD 562000 -12.604 -11.6038 4.06758 0 0 -299.425 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 562000 -11816.1 33.9871 -170.235 33.9871 -11967.7 221.842 -199.255 227.199 -13241.4 GPRESSURE: 562000 445.074 -81.5642 -225.517 -34.1026 305.152 156.371 -209.276 117.698 -1293.63 PRESSAVG: 562000 631.579 -146.845 -51.6212 -146.845 292.476 49.549 -78.7534 58.0965 -1075.62 GPRESSAVG: 562000 638.832 -148.678 -55.8542 -158.228 289.275 39.8282 -74.0055 75.0941 -1087.2 TIMING: 562000 CPU: 13056.8, 0.0231537/step Wall: 13056.8, 0.0231537/step, 34.9749 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 562000 6498.7939 12316.7661 5058.8273 225.4617 -113238.4656 1033.4916 3.6793 0.0000 35176.9652 -52924.4806 308.1987 -88101.4458 -52746.8214 309.8508 -12341.7266 -181.1339 454131.5497 -50.5230 -53.0294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 562000 WRITING COORDINATES TO DCD FILE AT STEP 562000 WRITING COORDINATES TO RESTART FILE AT STEP 562000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 562000 FINISHED WRITING RESTART VELOCITIES SMD 562100 -12.8136 -11.505 4.147 0 0 -305.013 PRESSURE: 562100 -11435.5 -176.632 -289.999 -176.632 -11834.1 -13.1285 -319.701 -7.46632 -12898.2 GPRESSURE: 562100 853.349 -225.037 -118.592 -268.908 776.507 -81.2654 -160.145 -174.745 -505.516 PRESSAVG: 562100 679.795 -90.5631 -150.3 -90.5631 541.672 157.79 -180.149 160.416 -1178.12 GPRESSAVG: 562100 679.431 -101.552 -149.762 -78.2365 539.945 161.481 -178.029 159.11 -1169.74 ENERGY: 562100 6327.8514 12271.6033 5067.2351 244.9892 -113645.0896 1274.8767 2.8203 0.0000 35402.4205 -53053.2930 310.1740 -88455.7135 -52870.2624 308.8617 -12055.9449 374.7800 454196.2444 14.4487 16.5468 SMD 562200 -12.8805 -12.2552 4.49186 0 0 -329.043 PRESSURE: 562200 -11785.7 216.106 85.4519 216.106 -11554.1 34.464 66.2652 37.6773 -13648.3 GPRESSURE: 562200 640.647 123.538 1.52508 85.0815 774.521 -33.4491 122.155 32.2739 -1291.23 PRESSAVG: 562200 641.052 -83.4223 -61.0089 -83.4223 475.631 106.921 -88.037 111.821 -1180.19 GPRESSAVG: 562200 642.85 -69.0219 -58.4729 -93.4895 473.206 107.57 -94.1515 113.971 -1178.66 ENERGY: 562200 6453.2118 12343.6242 5045.3504 238.4628 -113574.5401 1223.5314 1.8271 0.0000 35170.9486 -53097.5840 308.1460 -88268.5325 -52916.5429 309.6277 -12329.3935 41.3112 453795.9716 -21.1692 -20.8693 SMD 562300 -12.8878 -12.1512 4.68791 0 0 -342.733 PRESSURE: 562300 -12076.7 212.797 -153.269 212.797 -11626.7 196.548 -166.913 215.826 -12614.4 GPRESSURE: 562300 557.842 50.6793 -112.862 171.927 575.802 -3.81697 -109.295 132.912 -825.921 PRESSAVG: 562300 716.813 -34.0883 -29.7302 -34.0883 525.409 90.6002 -44.2189 104.103 -1243.19 GPRESSAVG: 562300 712.02 -34.5336 -31.9551 -24.2401 524.555 83.9838 -42.9152 102.813 -1244.96 ENERGY: 562300 6351.9557 12291.9080 5050.5247 245.3321 -113636.4429 1261.8334 3.1126 0.0000 35310.7103 -53121.0660 309.3705 -88431.7763 -52934.5225 310.2308 -12105.9121 102.5743 454476.3126 -0.3229 -2.7966 SMD 562400 -12.6412 -12.0827 4.28201 0 0 -314.602 PRESSURE: 562400 -12238.1 2.29809 -174.485 2.29809 -11682.7 567.763 -187.215 580.459 -13572.6 GPRESSURE: 562400 205.564 62.6175 -192.339 -183.9 83.1533 250.54 29.7045 277.441 -1436.42 PRESSAVG: 562400 696.01 48.0432 -88.7279 48.0432 551.046 149.375 -100.201 163.644 -1233.06 GPRESSAVG: 562400 695.797 53.2363 -83.6569 36.2319 549.279 148.497 -101.201 164.51 -1235.56 ENERGY: 562400 6363.0594 12320.7476 5030.2980 257.3077 -113186.8403 812.7641 2.3686 0.0000 35394.9572 -53005.3379 310.1086 -88400.2950 -52816.1907 309.5095 -12497.8032 -382.5687 454652.3048 4.6643 3.1719 SMD 562500 -12.2986 -12.0423 4.10441 0 0 -302.332 PRESSURE: 562500 -11879.7 78.602 -410.183 78.602 -10783.1 337.647 -421.745 347.409 -13020.4 GPRESSURE: 562500 515.159 150.7 -202.071 -24.4467 949.906 211.643 -96.527 218.873 -958.453 PRESSAVG: 562500 610.65 65.6762 -59.9467 65.6762 568.481 54.4611 -71.3398 67.488 -1174.2 GPRESSAVG: 562500 611.504 53.9374 -64.1293 74.1045 566.091 61.4383 -73.2121 65.0939 -1169.58 ENERGY: 562500 6457.0413 12354.5409 5096.0579 248.2670 -113528.4400 1238.7876 1.2415 0.0000 35072.6712 -53059.8327 307.2849 -88132.5039 -52879.5508 309.5075 -11894.3977 168.8705 453509.3332 1.6432 2.6732 SMD 562600 -12.4601 -11.8341 3.94054 0 0 -291.015 PRESSURE: 562600 -12187.2 -357.234 -451.953 -357.234 -11917.7 -259.575 -458.883 -244.206 -14126.1 GPRESSURE: 562600 119.45 -219.954 -277.527 -35.0551 312.348 -137.745 -61.8402 -252.772 -1661.44 PRESSAVG: 562600 672.801 -89.8931 -98.3318 -89.8931 462.293 34.1223 -107.73 45.6067 -1163.03 GPRESSAVG: 562600 669.745 -83.6852 -96.5672 -84.2343 474.104 38.1 -97.8795 51.7272 -1158.59 ENERGY: 562600 6361.4038 12371.6814 5072.2219 249.6929 -113672.9001 1221.0132 2.6177 0.0000 35290.8220 -53103.4470 309.1962 -88394.2691 -52914.6001 309.8167 -12743.6686 -409.8807 454161.4033 -9.3114 -4.9139 SMD 562700 -12.404 -12.1015 4.18721 0 0 -308.223 PRESSURE: 562700 -11655 -439.332 30.6354 -439.332 -12005 -390.693 29.2701 -383.25 -13046.5 GPRESSURE: 562700 644.093 -275.805 168.108 -337.89 179.444 -106.337 199.154 -322.45 -1008.6 PRESSAVG: 562700 738.047 -102.93 -28.8477 -102.93 458.618 -70.9944 -33.1634 -57.5165 -1150.81 GPRESSAVG: 562700 743.295 -100.14 -23.8235 -101.124 453.145 -66.1283 -32.2472 -63.9531 -1157.77 ENERGY: 562700 6404.3608 12216.5592 5096.5606 236.0905 -113657.5179 1278.4489 2.5926 0.0000 35213.2060 -53209.6993 308.5162 -88422.9053 -53019.6281 309.2723 -12235.4973 -61.6862 454307.8661 15.2864 12.8887 SMD 562800 -12.1261 -12.0984 4.12725 0 0 -304.127 PRESSURE: 562800 -11624.5 109.35 -10.1812 109.35 -11644.7 -148.945 -13.2763 -148.12 -13467.1 GPRESSURE: 562800 519.632 147.207 -121.204 21.4119 484.538 -49.8928 -45.3511 -149.451 -1365.92 PRESSAVG: 562800 731.619 -116.403 -28.1901 -116.403 434.077 20.19 -29.54 27.0931 -1209.75 GPRESSAVG: 562800 732.771 -114.275 -29.0862 -112.773 439.533 12.707 -36.596 29.1386 -1206.36 ENERGY: 562800 6493.6491 12313.8428 5100.4275 249.9856 -114058.7340 1527.2919 1.9524 0.0000 35095.4490 -53276.1356 307.4845 -88371.5846 -53094.0252 309.1693 -12245.4397 -120.5829 455365.0456 -14.6832 -11.3531 SMD 562900 -12.064 -11.8561 4.22987 0 0 -311.327 PRESSURE: 562900 -11619.4 -11.071 92.2802 -11.071 -12150.8 82.7855 89.9158 73.9362 -14000.6 GPRESSURE: 562900 502.297 -192.124 13.6995 -93.6878 281.78 -14.5211 57.4932 -84.0665 -1473.12 PRESSAVG: 562900 717.899 -97.2157 -9.38824 -97.2157 492.705 104.003 -11.3999 99.7094 -1170.03 GPRESSAVG: 562900 724.192 -104.877 -21.7164 -110.74 494.005 104.435 -12.2696 101.603 -1162.74 ENERGY: 562900 6421.8552 12348.7669 5038.0483 261.6505 -113697.7809 1173.5029 3.6021 0.0000 35195.5722 -53254.7829 308.3617 -88450.3550 -53068.2200 309.2059 -12590.2631 -229.6817 454237.2165 13.5259 18.4850 SMD 563000 -12.4212 -11.9182 3.86691 0 0 -286.178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 563000 -11530.1 63.6064 -43.1571 63.6064 -11326.3 -79.6885 -46.9216 -80.1661 -13465.8 GPRESSURE: 563000 869.721 53.3025 40.7134 107.435 1046.54 -137.691 -186.209 -128.658 -771.505 PRESSAVG: 563000 635.481 -123.468 26.5177 -123.468 507.6 -48.6897 23.1217 -52.9139 -1223.36 GPRESSAVG: 563000 626.892 -116.571 32.1817 -125.754 501.628 -50.5007 28.127 -46.8355 -1226.6 TIMING: 563000 CPU: 13080.1, 0.0232755/step Wall: 13080.1, 0.0232755/step, 35.1525 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 563000 6391.6948 12276.7863 5066.1033 238.3620 -113693.9182 1269.9874 1.6645 0.0000 35247.6172 -53201.7028 308.8177 -88449.3200 -53016.5302 309.5597 -12107.3825 381.5868 454061.0021 -26.7613 -32.6933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 563000 WRITING COORDINATES TO DCD FILE AT STEP 563000 WRITING COORDINATES TO RESTART FILE AT STEP 563000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 563000 FINISHED WRITING RESTART VELOCITIES SMD 563100 -12.9084 -12.362 3.79714 0 0 -281.4 PRESSURE: 563100 -12063.1 350.29 -163.342 350.29 -11951.6 -156.964 -166.587 -157.229 -13369.8 GPRESSURE: 563100 557.794 86.4126 210.858 87.4581 671.061 -269.279 36.5688 -140.824 -990.166 PRESSAVG: 563100 648.242 -138.389 10.912 -138.389 432.966 16.8852 4.87756 21.3454 -1154.5 GPRESSAVG: 563100 646.891 -140.378 24.0803 -135.278 432.296 32.5108 1.97689 4.70072 -1154.5 ENERGY: 563100 6460.0456 12387.7189 5042.8390 260.1300 -113946.9319 1290.8067 0.6627 0.0000 35225.4601 -53279.2688 308.6236 -88504.7289 -53095.5679 309.2429 -12461.4899 79.5631 453560.5644 -24.4300 -25.1031 SMD 563200 -12.3722 -11.9901 3.65027 0 0 -271.265 PRESSURE: 563200 -11946.9 93.3001 -483.688 93.3001 -11833.1 -147.259 -477.414 -153.24 -13672.6 GPRESSURE: 563200 498.794 10.6246 -208.64 30.9003 575.532 -164.624 -62.0589 45.3975 -1463.54 PRESSAVG: 563200 666.657 -49.9369 -37.8971 -49.9369 472.936 -92.165 -37.1291 -97.8057 -1048.96 GPRESSAVG: 563200 661.707 -60.0847 -45.6003 -44.1865 475.252 -101.613 -33.7867 -82.8698 -1055.55 ENERGY: 563200 6467.0902 12347.8889 5068.7376 261.5386 -113784.3290 1263.5303 1.4695 0.0000 35101.1683 -53272.9057 307.5346 -88374.0739 -53080.1894 308.9672 -12484.1659 -129.7368 455037.5638 30.2104 27.1379 SMD 563300 -12.1428 -11.8044 4.23262 0 0 -311.795 PRESSURE: 563300 -11976.8 -147.125 -217.763 -147.125 -12133.9 5.10469 -212.081 2.11428 -13920.4 GPRESSURE: 563300 365.995 29.6354 -28.9737 -81.0277 281.74 50.7766 33.8357 252.168 -1635.1 PRESSAVG: 563300 644.168 -79.721 2.90598 -79.721 427.333 -124.217 8.32058 -129.268 -1157.94 GPRESSAVG: 563300 649.568 -67.7378 0.294403 -83.3314 427.337 -118.437 5.55266 -132.16 -1162.8 ENERGY: 563300 6451.4561 12346.3774 5077.2597 253.6117 -113807.9571 1254.1565 0.8734 0.0000 35198.5750 -53225.6473 308.3880 -88424.2223 -53040.6647 308.5393 -12677.0179 -329.1230 455223.9918 -28.8124 -28.6303 SMD 563400 -12.2192 -11.8999 4.23711 0 0 -312.177 PRESSURE: 563400 -11848.1 62.6802 -257.544 62.6802 -11846 -103.153 -262.537 -103.479 -13553.4 GPRESSURE: 563400 500.563 37.1684 -180.734 162.906 502.28 21.7427 -120.288 156.706 -1344.86 PRESSAVG: 563400 750.402 -69.4681 -11.0256 -69.4681 443.778 -38.7815 -9.96925 -42.2512 -1209.21 GPRESSAVG: 563400 750.501 -64.168 -18.0269 -73.5297 445.374 -53.664 -11.6024 -35.5595 -1199.57 ENERGY: 563400 6452.3492 12280.3386 5034.8179 240.0475 -113585.2354 1242.7494 1.5607 0.0000 35083.6306 -53249.7416 307.3810 -88333.3722 -53067.1892 308.5102 -12415.8455 -114.0054 455201.2577 -5.0082 -1.2333 SMD 563500 -12.5661 -12.2385 4.10301 0 0 -302.929 PRESSURE: 563500 -11292.2 -348.884 20.1325 -348.884 -11436.1 -42.998 7.42243 -33.2709 -13207.8 GPRESSURE: 563500 1066.02 -331.647 -76.0787 -242.34 819.66 28.3166 -100.282 106.985 -954.346 PRESSAVG: 563500 720.675 -6.07605 15.2749 -6.07605 471.086 32.0809 4.94143 37.8778 -1217.35 GPRESSAVG: 563500 724.133 -25.0251 21.4613 -2.52281 462.709 44.21 -0.842483 32.2721 -1217.39 ENERGY: 563500 6334.6234 12300.5328 5079.2676 237.1436 -113958.3473 1420.5952 3.4392 0.0000 35297.6654 -53285.0801 309.2562 -88582.7456 -53096.7592 308.6348 -11978.7126 310.4439 454641.1845 -8.5286 -10.1835 SMD 563600 -12.615 -12.5223 4.29541 0 0 -316.366 PRESSURE: 563600 -11671.9 177.115 -312.867 177.115 -12210.5 2.52734 -322.502 7.98918 -13512.9 GPRESSURE: 563600 694.427 106.462 -217.15 120.944 251.618 91.8317 -248.697 132.947 -1279.66 PRESSAVG: 563600 832.419 -0.917019 -7.00076 -0.917019 465.279 -29.5486 -14.8122 -26.0578 -1274.54 GPRESSAVG: 563600 829.354 -3.2592 -6.22319 -1.75748 466.251 -28.5561 -15.659 -28.2664 -1274.39 ENERGY: 563600 6420.4831 12196.3521 5061.4206 254.5607 -113824.8164 1240.6915 2.7302 0.0000 35344.6479 -53303.9302 309.6678 -88648.5781 -53114.1506 308.9204 -12465.1103 -111.2042 454410.8711 7.7183 7.0730 SMD 563700 -12.9441 -11.8362 4.22499 0 0 -311.543 PRESSURE: 563700 -11704.6 395.342 -166.117 395.342 -11476 -225.353 -180.644 -226.623 -13846.3 GPRESSURE: 563700 491.746 145.119 17.0513 231.702 472.993 -14.9886 7.22273 -121.615 -1502.16 PRESSAVG: 563700 827.979 -50.6202 -28.4151 -50.6202 476.87 52.296 -41.9794 55.8745 -1329.29 GPRESSAVG: 563700 830.699 -42.0573 -28.4846 -49.9985 479.119 49.998 -35.2714 53.2276 -1337.66 ENERGY: 563700 6330.4785 12288.4189 5026.5973 253.5099 -113615.0386 1085.0507 2.9449 0.0000 35198.5405 -53429.4979 308.3877 -88628.0384 -53242.3003 309.1108 -12342.3222 -179.1393 454996.6327 -8.1457 -9.2821 SMD 563800 -13.0369 -11.9898 4.47418 0 0 -328.926 PRESSURE: 563800 -11155.4 91.421 -198.185 91.421 -11546.2 116.621 -209.988 110.959 -13077 GPRESSURE: 563800 923.104 25.4676 -144.118 52.8171 530.016 217.59 72.4236 137.785 -824.429 PRESSAVG: 563800 782.262 7.079 -92.1809 7.079 467.181 8.25752 -104.583 3.78636 -1223.56 GPRESSAVG: 563800 780.89 10.6111 -88.6614 0.305171 458.057 3.88127 -102.388 3.4118 -1221.94 ENERGY: 563800 6417.4794 12311.6896 5033.1655 235.0925 -113898.8007 1402.2998 3.6489 0.0000 35123.9407 -53371.4844 307.7341 -88495.4251 -53185.3052 308.5725 -11926.1962 209.5636 454501.2717 8.6272 5.6692 SMD 563900 -12.5807 -12.4956 4.06454 0 0 -300.534 PRESSURE: 563900 -11609.1 -6.40594 -132.232 -6.40594 -11879.1 -326.757 -144.838 -333.032 -13133.2 GPRESSURE: 563900 735.941 58.7536 68.6053 46.0419 430.767 -77.025 4.54114 -314.874 -1033.28 PRESSAVG: 563900 728.434 -17.9577 -48.9132 -17.9577 500.856 -5.65117 -60.2449 -11.5732 -1233.99 GPRESSAVG: 563900 732.983 -16.4918 -46.1734 -9.77168 509.564 15.458 -65.9478 -11.4042 -1233.92 ENERGY: 563900 6388.6940 12307.2748 5014.7868 244.0698 -113411.2791 1096.0973 3.7254 0.0000 35067.7587 -53288.8723 307.2419 -88356.6310 -53103.1722 308.5944 -12207.1328 44.4759 455164.1067 -1.5670 2.8761 SMD 564000 -12.0867 -12.2968 3.93299 0 0 -291.464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 564000 -11410.9 152.197 -132.315 152.197 -11469.9 -90.9227 -154.038 -97.8839 -13335.6 GPRESSURE: 564000 889.856 6.45014 -7.34997 148.147 328.279 -253.626 93.7206 -108.242 -1242.08 PRESSAVG: 564000 715.618 -0.856176 -44.958 -0.856176 456.985 -30.4765 -61.7509 -34.1694 -1210.3 GPRESSAVG: 564000 718.264 -3.06062 -51.2375 -4.53427 457.699 -55.6721 -63.4034 -31.0312 -1205.61 TIMING: 564000 CPU: 13103.5, 0.0233521/step Wall: 13103.5, 0.0233521/step, 35.2616 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 564000 6414.4229 12215.8744 5065.8256 242.2372 -113468.6156 1189.1640 4.1092 0.0000 35040.8892 -53296.0933 307.0065 -88336.9825 -53111.1075 308.1190 -12072.1630 -7.9825 454833.2627 -12.5643 -9.8834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 564000 WRITING COORDINATES TO DCD FILE AT STEP 564000 WRITING COORDINATES TO RESTART FILE AT STEP 564000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 564000 FINISHED WRITING RESTART VELOCITIES SMD 564100 -12.0059 -12.1294 3.96838 0 0 -293.992 PRESSURE: 564100 -11444 236.431 273.848 236.431 -12367.8 -229.515 251.838 -237.142 -14011.4 GPRESSURE: 564100 822.14 51.006 202.539 332.923 -108.014 -227.467 360.974 -115.935 -1789.99 PRESSAVG: 564100 819.725 -95.6032 67.1155 -95.6032 371.214 -20.8585 44.3936 -27.7316 -1178.29 GPRESSAVG: 564100 808.244 -97.4816 64.2065 -98.8296 377.089 -10.4419 49.132 -34.5519 -1171.08 ENERGY: 564100 6472.6542 12168.3288 5095.3716 245.2759 -113584.9250 1080.6288 3.4704 0.0000 35209.1457 -53310.0497 308.4806 -88519.1954 -53122.0020 308.6957 -12607.7726 -358.6228 454440.0366 4.2155 4.7500 SMD 564200 -12.4185 -12.1844 4.10504 0 0 -303.556 PRESSURE: 564200 -12157 -155.738 70.338 -155.738 -11934.5 -76.0992 59.4683 -83.6655 -13746 GPRESSURE: 564200 199.418 -238.82 39.7273 -320.288 187.888 -72.7042 105.007 -16.9567 -1713.23 PRESSAVG: 564200 794.12 -140.434 79.6536 -140.434 397.362 -29.5712 64.5608 -34.7136 -1187.1 GPRESSAVG: 564200 799.932 -137.767 89.3846 -133.492 391.867 -28.0005 59.7456 -33.5192 -1188.26 ENERGY: 564200 6457.0477 12327.7077 5021.5676 244.3298 -113563.2423 1106.8735 2.0904 0.0000 35139.8237 -53263.8019 307.8733 -88403.6256 -53070.4530 308.8261 -12612.5204 -441.9730 455172.6842 1.4608 1.1804 LDB: ============= START OF LOAD BALANCING ============== 13152.5 LDB: ============== END OF LOAD BALANCING =============== 13152.5 SMD 564300 -12.8899 -12.2574 4.58522 0 0 -336.988 PRESSURE: 564300 -11198.8 -123.91 43.919 -123.91 -12051.4 203.338 36.1273 198.836 -13874.4 GPRESSURE: 564300 1029.29 -115.56 191.285 -68.3544 473.538 59.5434 -30.0246 42.3865 -1503.62 PRESSAVG: 564300 826.395 -121.725 64.6865 -121.725 399.313 87.8724 55.1762 82.3026 -1244.44 GPRESSAVG: 564300 828.296 -106.266 59.8447 -115.857 400.539 84.1047 51.1277 82.5336 -1243.67 ENERGY: 564300 6423.2873 12183.3467 5054.7524 220.5388 -113635.1937 1216.2337 2.4288 0.0000 35246.4940 -53288.1121 308.8079 -88534.6060 -53100.4183 308.5644 -12374.8482 -0.2658 454687.8698 -6.2448 -4.9459 LDB: ============= START OF LOAD BALANCING ============== 13154.9 LDB: TIME 13154.9 LOAD: AVG 1.54129 MAX 1.58243 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2584 LDB: TIME 13154.9 LOAD: AVG 1.54129 MAX 1.58243 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2584 LDB: ============== END OF LOAD BALANCING =============== 13154.9 SMD 564400 -12.4757 -12.3287 4.37486 0 0 -322.442 PRESSURE: 564400 -10838.7 -233.246 -237.352 -233.246 -12214.8 69.4834 -245.635 66.221 -14064.1 GPRESSURE: 564400 1018.21 -24.181 -111.426 -289.368 306.816 -88.7519 -50.055 93.6715 -1599.91 PRESSAVG: 564400 867.132 -88.3268 34.55 -88.3268 411.066 85.7962 25.8093 83.4543 -1266.98 GPRESSAVG: 564400 855.722 -102.742 33.3034 -96.6834 416.092 78.7462 40.2588 91.6672 -1272.67 ENERGY: 564400 6451.2090 12128.2997 5090.4568 236.0962 -113469.1665 1160.3287 1.6806 0.0000 35192.4518 -53208.6437 308.3344 -88401.0955 -53017.7820 308.6716 -12372.5242 -91.6302 454862.7278 3.7396 -0.2865 SMD 564500 -12.239 -12.8212 4.28475 0 0 -316.251 PRESSURE: 564500 -11419.7 -579.508 21.3503 -579.508 -11449.5 121.568 15.2033 122.441 -13986.4 GPRESSURE: 564500 888.734 -465.956 73.28 -358.487 767.9 100.114 80.4623 221.587 -1512.81 PRESSAVG: 564500 896.161 -190.562 28.1605 -190.562 373.532 8.42727 19.5308 9.85229 -1231.39 GPRESSAVG: 564500 906.51 -201.165 25.3946 -182.714 365.556 16.2278 12.483 3.49797 -1227.22 ENERGY: 564500 6430.4482 12194.0033 5004.4807 244.5120 -113559.7626 1245.7177 2.2388 0.0000 35159.1234 -53279.2385 308.0424 -88438.3619 -53098.2379 308.1321 -12285.1709 47.9409 454856.7159 12.7675 14.9502 SMD 564600 -12.3009 -12.5266 4.09161 0 0 -302.901 PRESSURE: 564600 -12087.2 -357.918 142.14 -357.918 -12003.1 96.8996 137.686 97.9785 -13361.3 GPRESSURE: 564600 469.534 -336.959 37.6493 -198.207 435.456 -102.082 -62.8463 52.1383 -1329.96 PRESSAVG: 564600 839.611 -145.435 84.8464 -145.435 400.794 9.86429 81.1738 8.65104 -1238.08 GPRESSAVG: 564600 839.33 -133.293 77.7311 -158.303 405.388 -1.30109 76.0926 12.3702 -1246.53 ENERGY: 564600 6388.8849 12104.9615 5036.7102 250.8803 -113577.0853 1216.9290 3.1984 0.0000 35279.1443 -53296.3766 309.0939 -88575.5209 -53108.2096 307.6085 -12483.8577 -141.6560 455402.0475 0.7744 -0.6045 SMD 564700 -12.3964 -12.3677 3.68493 0 0 -274.715 PRESSURE: 564700 -11529.3 37.0397 34.6458 37.0397 -11315.7 45.547 26.0096 43.7121 -13889.7 GPRESSURE: 564700 395.572 89.9604 101.516 282.166 799.551 2.86763 -70.8455 -180.84 -1678.12 PRESSAVG: 564700 751.192 -92.5612 6.76963 -92.5612 544.345 31.636 -1.27951 28.2636 -1308.17 GPRESSAVG: 564700 752.37 -93.3833 14.2739 -82.6021 539.652 37.8431 5.46538 19.8232 -1306.41 ENERGY: 564700 6400.4504 12329.8886 5034.6076 241.2325 -113718.1226 1333.9957 2.4025 0.0000 35183.4723 -53192.0729 308.2557 -88375.5452 -53004.7256 308.5344 -12244.9223 -160.9996 455481.6096 -4.2114 -4.7958 SMD 564800 -12.7892 -12.0644 4.09272 0 0 -303.117 PRESSURE: 564800 -11079 109.67 -68.2624 109.67 -11942.1 -85.7808 -77.9975 -97.8832 -13349 GPRESSURE: 564800 942.29 -124.41 -60.7142 -98.3282 380.8 -152.892 -233.238 -58.8552 -1202.93 PRESSAVG: 564800 870.501 50.4931 -3.33437 50.4931 435.419 -22.5097 -14.9102 -29.3452 -1326.63 GPRESSAVG: 564800 862.331 51 5.8511 41.3044 430.967 -24.5569 -15.1141 -28.2186 -1310.77 ENERGY: 564800 6395.6109 12303.3345 5027.7679 236.8725 -113647.1980 1198.6218 2.4699 0.0000 35168.2955 -53314.2249 308.1227 -88482.5204 -53125.4767 308.6007 -12123.3980 40.0526 455312.9616 -6.9022 -5.8250 SMD 564900 -12.5679 -11.8418 4.00403 0 0 -297.025 PRESSURE: 564900 -11612.9 -80.9591 -195.864 -80.9591 -11560.1 157.403 -200.239 143.173 -13284.3 GPRESSURE: 564900 863.628 -264.8 -56.2926 -248.421 374.674 50.7627 -194.455 59.0403 -1105.37 PRESSAVG: 564900 787.882 14.608 70.7066 14.608 401.205 -40.3399 63.9329 -53.6124 -1227.2 GPRESSAVG: 564900 792.797 13.05 66.6688 10.8466 410.41 -36.1289 62.024 -45.4625 -1239.94 ENERGY: 564900 6329.1846 12364.6322 5001.5291 250.7093 -113753.0264 1289.9682 1.7787 0.0000 35186.7578 -53328.4665 308.2845 -88515.2243 -53139.8360 308.4366 -12152.4157 44.3101 454931.5673 -12.7053 -12.2430 SMD 565000 -12.2204 -12.3319 3.72946 0 0 -278.018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 565000 -11694.7 89.9185 -84.4199 89.9185 -11548.6 181.161 -87.7921 163.537 -13119.7 GPRESSURE: 565000 730.204 -142.11 -101.783 76.4605 570.125 -27.7948 -70.1778 184.192 -778.691 PRESSAVG: 565000 788.548 -36.5976 37.6242 -36.5976 485.64 -36.7364 33.3753 -56.7182 -1329.56 GPRESSAVG: 565000 788.708 -35.6921 37.0522 -34.2617 481.177 -35.406 31.0165 -62.6812 -1327.52 TIMING: 565000 CPU: 13126.8, 0.0233526/step Wall: 13126.8, 0.0233526/step, 35.2559 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 565000 6355.5108 12203.7436 5034.2860 235.9021 -113808.6882 1433.5135 2.4010 0.0000 35219.9535 -53323.3777 308.5753 -88543.3313 -53134.7851 308.4062 -12120.9963 173.8795 454810.5418 -18.4585 -19.2120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 565000 WRITING COORDINATES TO DCD FILE AT STEP 565000 WRITING COORDINATES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART VELOCITIES SMD 565100 -12.1768 -12.7614 4.00962 0 0 -297.552 PRESSURE: 565100 -11669.7 -185.753 204.752 -185.753 -12122 -22.297 193.821 -27.091 -13087 GPRESSURE: 565100 616.402 -120.726 172.135 -159.344 330.81 -26.0738 131.039 88.1413 -970.297 PRESSAVG: 565100 656.273 -24.947 33.2333 -24.947 537.384 -69.3509 26.7904 -80.3504 -1176.09 GPRESSAVG: 565100 662.79 -20.4574 22.6024 -20.0516 538.49 -70.5424 32.84 -72.0157 -1171.54 ENERGY: 565100 6401.9515 12228.4302 5080.4505 235.3048 -113523.7425 1183.7870 2.5938 0.0000 34956.7785 -53434.4463 306.2696 -88391.2248 -53246.3359 307.6240 -12292.9083 -7.6952 454963.4959 5.8554 9.9123 SMD 565200 -12.5628 -12.2792 3.87015 0 0 -287.932 PRESSURE: 565200 -11758.2 157.556 365.131 157.556 -11864.2 -128.746 347.509 -133.615 -13965.8 GPRESSURE: 565200 450.005 -79.7682 289.151 184.579 406.728 -80.7489 126.228 83.2132 -1840.69 PRESSAVG: 565200 749.692 -26.6623 89.6348 -26.6623 603.602 58.0991 76.8401 53.5095 -1248.17 GPRESSAVG: 565200 744.623 -36.3513 95.6488 -26.9575 609.39 67.7283 68.9373 46.7321 -1257.91 ENERGY: 565200 6439.6095 12333.5333 5026.8301 233.3395 -113786.2324 1210.8846 3.0253 0.0000 35032.4089 -53506.6013 306.9322 -88539.0101 -53320.5313 308.3729 -12529.3907 -327.9851 456012.8373 35.0412 32.0336 SMD 565300 -12.1923 -12.4561 3.9654 0 0 -294.619 PRESSURE: 565300 -11285.7 188.016 -59.2421 188.016 -11408 -73.0698 -69.5573 -82.0763 -13214.2 GPRESSURE: 565300 1088.62 203.572 -35.673 18.6403 800.311 254.914 -142.768 164.127 -894.309 PRESSAVG: 565300 711.638 -61.722 -9.76708 -61.722 576.092 -20.9287 -27.7012 -29.4061 -1278.99 GPRESSAVG: 565300 710.08 -61.8184 -13.1713 -54.8698 573.236 -32.9358 -24.7757 -27.6444 -1275.46 ENERGY: 565300 6385.3125 12245.4661 5003.5333 250.4330 -114194.5887 1747.4588 2.9560 0.0000 34991.6816 -53567.7475 306.5754 -88559.4290 -53383.7293 308.2214 -11969.2957 331.5411 455629.9343 2.9125 2.6201 SMD 565400 -12.2109 -12.5145 3.97237 0 0 -295.172 PRESSURE: 565400 -12161.5 122.188 -160.459 122.188 -12598.5 -222.026 -173.238 -231.947 -13369.5 GPRESSURE: 565400 302.594 232.836 -103.749 105.524 -10.5711 -75.2395 -176.07 -26.0585 -1386.23 PRESSAVG: 565400 621.77 -24.0539 57.2686 -24.0539 607.126 76.9852 48.4069 67.9159 -1283.39 GPRESSAVG: 565400 618.899 -12.2064 54.8072 -32.4352 598.995 80.0461 54.9302 68.2728 -1276.08 ENERGY: 565400 6434.2668 12178.5201 5060.6999 226.2634 -113851.2130 1355.4514 2.1726 0.0000 35073.3796 -53520.4591 307.2911 -88593.8387 -53337.0331 306.9941 -12709.8227 -364.7352 456306.4106 -18.1661 -19.3959 SMD 565500 -12.4891 -12.4598 3.78759 0 0 -282.404 PRESSURE: 565500 -11629.9 -414.279 156.643 -414.279 -11799.6 -197.331 135.441 -212.127 -13413.9 GPRESSURE: 565500 555.549 -168.934 308.663 -151.114 435.258 -202.413 94.5371 -185.365 -1113.46 PRESSAVG: 565500 667.785 -87.7181 78.5565 -87.7181 507.119 -62.2392 62.6886 -72.8596 -1205.02 GPRESSAVG: 565500 667.474 -106.574 82.0016 -81.3391 511.779 -69.9463 56.1452 -65.1983 -1210.3 ENERGY: 565500 6493.6176 12086.2352 5020.8350 252.1922 -113958.9335 1360.7229 3.0930 0.0000 35175.2773 -53566.9603 308.1839 -88742.2376 -53378.7839 307.8848 -12281.1384 -40.8833 454792.8638 -10.0390 -10.3491 SMD 565600 -12.8663 -12.471 4.01888 0 0 -298.543 PRESSURE: 565600 -11185.9 -271.372 -109.28 -271.372 -11405.6 -188.76 -126.875 -208.405 -13474.1 GPRESSURE: 565600 1028.93 -29.5459 132.296 -105.189 763.912 -206.707 -30.8492 -172.202 -889.436 PRESSAVG: 565600 789.942 -51.0042 88.1751 -51.0042 488.245 -106.33 69.6741 -122.023 -1328.38 GPRESSAVG: 565600 790.059 -34.1814 88.946 -54.759 494.13 -109.71 60.9793 -129.749 -1325.48 ENERGY: 565600 6414.8665 12215.5992 5018.7322 255.1930 -113775.4726 1312.6779 2.7405 0.0000 34995.7018 -53559.9616 306.6106 -88555.6634 -53371.6651 307.5137 -12021.8599 301.1351 455508.4087 -16.7310 -13.7653 SMD 565700 -12.9372 -13.0892 4.19381 0 0 -310.767 PRESSURE: 565700 -12299 -356.406 87.2986 -356.406 -12323.4 -8.30012 72.4628 -24.0058 -13497.9 GPRESSURE: 565700 273.403 -59.0505 93.3908 -230.02 -13.2428 47.3714 183.526 30.7646 -1091.19 PRESSAVG: 565700 685.465 -137.814 51.7893 -137.814 570.587 -46.2781 35.3361 -61.6429 -1173.06 GPRESSAVG: 565700 683.978 -139.173 53.8835 -135.579 571.11 -37.6982 46.3701 -56.9349 -1164.56 ENERGY: 565700 6443.1943 12119.7785 5050.7196 240.8797 -113633.4842 1123.4357 2.0406 0.0000 34986.1976 -53667.2381 306.5273 -88653.4357 -53475.8338 307.0406 -12706.7714 -277.0106 455171.8755 27.6634 30.1758 SMD 565800 -12.8893 -12.5982 3.89582 0 0 -290.132 PRESSURE: 565800 -11662.3 -337.595 203.533 -337.595 -12097.7 533.729 188.548 529.237 -13456.9 GPRESSURE: 565800 679.764 134.65 24.3995 -300.932 54.8152 338.23 53.263 403.732 -1398.93 PRESSAVG: 565800 619.905 -150.67 176.305 -150.67 379.968 49.1027 159.454 38.4098 -1060.52 GPRESSAVG: 565800 624.143 -148.337 169.306 -145.326 372.054 42.8863 159.16 32.6112 -1080.74 ENERGY: 565800 6430.3447 12126.4526 5012.2953 246.0366 -113663.0077 1251.3065 1.9754 0.0000 34966.9549 -53627.6417 306.3587 -88594.5966 -53435.4966 306.9082 -12405.6103 -221.4485 455911.4515 -20.2155 -28.1803 SMD 565900 -12.7406 -12.3423 4.20491 0 0 -311.677 PRESSURE: 565900 -11402.2 -291.147 464.312 -291.147 -11658.9 109.184 455.814 109.721 -13291.3 GPRESSURE: 565900 608.41 69.4951 244.741 -24.8973 327.637 53.3894 267.697 -42.8364 -1157.14 PRESSAVG: 565900 796.981 -26.963 147.113 -26.963 385.396 -19.2411 135.298 -22.1948 -1193.93 GPRESSAVG: 565900 795.266 -33.4868 143.865 -22.7088 377.812 -21.4594 133.587 -30.8054 -1184.08 ENERGY: 565900 6393.0895 12082.5830 5004.5258 262.8412 -113936.5487 1410.1078 2.4738 0.0000 35195.8964 -53585.0312 308.3646 -88780.9276 -53402.9613 307.9413 -12117.4785 -73.6963 455618.1772 -3.8495 -3.6691 SMD 566000 -12.7482 -12.4841 4.45129 0 0 -328.864 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 566000 -11348.7 -565.469 147.043 -565.469 -11981.6 -258.904 140.944 -261.167 -13212 GPRESSURE: 566000 748.217 -218.288 140.178 -253.066 304.858 -108.427 81.265 -42.3795 -931.622 PRESSAVG: 566000 753.748 -110.689 190.709 -110.689 476.941 -123.24 182.149 -126.161 -1165.98 GPRESSAVG: 566000 755.749 -110.935 198.28 -118.073 485.295 -107.551 187.249 -116.117 -1168.06 TIMING: 566000 CPU: 13150, 0.0232075/step Wall: 13150, 0.0232075/step, 35.0305 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 566000 6404.1821 12042.0988 5078.9220 258.0590 -113691.0400 1348.9744 3.2989 0.0000 35062.5675 -53492.9373 307.1964 -88555.5049 -53310.6425 307.7499 -12180.7719 40.4842 455914.7343 21.5704 24.3278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 566000 WRITING COORDINATES TO DCD FILE AT STEP 566000 WRITING COORDINATES TO RESTART FILE AT STEP 566000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 566000 FINISHED WRITING RESTART VELOCITIES SMD 566100 -12.5088 -12.5618 4.06784 0 0 -302.292 PRESSURE: 566100 -11250.7 -297.5 611.355 -297.5 -11566.4 -130.507 593.627 -133.029 -12991.2 GPRESSURE: 566100 1027.62 75.6675 397.525 -243.964 554.157 -69.3833 238.021 -93.4875 -807.736 PRESSAVG: 566100 803.861 -115.326 86.3919 -115.326 307.481 -116.246 73.5551 -116.301 -1135.47 GPRESSAVG: 566100 799.718 -116.699 88.1464 -120.095 316.737 -126.759 65.1407 -106.132 -1142.9 ENERGY: 566100 6400.5010 12232.1192 5089.5690 250.4928 -113953.8230 1377.4267 3.5324 0.0000 35118.0357 -53482.1462 307.6824 -88600.1819 -53296.2298 308.1703 -11936.0900 258.0154 455368.5985 -8.0440 -8.8139 SMD 566200 -12.2803 -12.6068 4.01972 0 0 -299.018 PRESSURE: 566200 -11445.5 -130.024 360.297 -130.024 -11637.7 154.261 353.819 154.557 -13260.2 GPRESSURE: 566200 1043.78 -189.154 470.61 -37.5528 615.653 -45.739 226.531 208.453 -967.775 PRESSAVG: 566200 710.046 -151.349 175.951 -151.349 469.863 -118.35 161.775 -118.016 -1091.79 GPRESSAVG: 566200 712.164 -157.696 173.421 -141.974 461.635 -116.395 170.663 -129.229 -1081.66 ENERGY: 566200 6354.9810 12112.9865 5068.4708 237.4646 -114138.5027 1407.7161 1.2767 0.0000 35345.1236 -53610.4834 309.6720 -88955.6071 -53413.0877 308.4566 -12114.4857 230.5528 455096.0289 29.3743 30.7139 SMD 566300 -12.4201 -12.5822 4.1118 0 0 -305.485 PRESSURE: 566300 -11875.8 -12.7075 111.439 -12.7075 -12197.2 -145.63 121.554 -148.367 -13599.4 GPRESSURE: 566300 562.533 -36.4149 238.062 -36.171 386.668 1.83568 150.535 47.3647 -1469.2 PRESSAVG: 566300 701.155 -121.284 109.055 -121.284 503.547 -101.044 109.759 -105.726 -1191.68 GPRESSAVG: 566300 707.759 -109.724 104.658 -128.087 506.61 -94.2254 102.788 -108.726 -1191.44 ENERGY: 566300 6480.8734 12149.8564 5074.8792 244.6790 -113750.1302 1200.7294 0.6030 0.0000 34995.7000 -53602.8097 306.6106 -88598.5097 -53414.1934 307.8628 -12557.4880 -173.3342 455372.4254 4.3417 7.6431 SMD 566400 -12.9028 -12.5943 3.98897 0 0 -297.021 PRESSURE: 566400 -11915.9 -93.2416 513.191 -93.2416 -12190 -510.048 516.073 -512.643 -13382.5 GPRESSURE: 566400 428.947 -208.979 236.239 -94.9658 348.094 -273.499 324.208 -222.632 -1328.18 PRESSAVG: 566400 607.141 -272.38 223.628 -272.38 546.074 25.9494 228.453 25.2225 -1149.21 GPRESSAVG: 566400 606.74 -279.926 228.713 -275.378 538.839 22.7219 226.209 27.1711 -1151.24 ENERGY: 566400 6478.4528 12221.4530 5005.0247 240.1064 -113678.0447 1250.0808 0.2719 0.0000 34864.5240 -53618.1312 305.4613 -88482.6552 -53433.5666 307.7710 -12496.1077 -183.7129 456031.0207 1.3346 -1.8854 SMD 566500 -12.0386 -12.489 4.00982 0 0 -298.539 PRESSURE: 566500 -12113.4 -126.507 413.675 -126.507 -12175.5 0.114802 406.47 -2.25756 -13085.3 GPRESSURE: 566500 646.172 -57.3043 387.915 -44.3015 476.426 -63.5064 198.712 36.1903 -1211.4 PRESSAVG: 566500 672.151 -179.975 265.655 -179.975 506.078 -89.8871 258.912 -92.535 -1128.92 GPRESSAVG: 566500 666.956 -184.092 267.358 -168.145 508.366 -93.9665 263.319 -95.3892 -1122.51 ENERGY: 566500 6532.5713 12141.7980 5078.6690 248.3761 -113820.2787 1274.4215 1.3753 0.0000 34998.6326 -53544.4350 306.6363 -88543.0675 -53367.6238 307.5814 -12458.0688 -29.6005 454835.2664 16.4349 17.6025 SMD 566600 -12.3008 -12.5715 4.12637 0 0 -306.706 PRESSURE: 566600 -11505.9 -552.01 159.376 -552.01 -11917.7 -389.582 153.805 -393.139 -12667.2 GPRESSURE: 566600 1010.43 -322.972 120.266 -430.85 741.525 -252.266 252.223 -410.84 -859.468 PRESSAVG: 566600 646.894 -209.358 164.907 -209.358 518.85 -90.6449 158.973 -91.3697 -1210.12 GPRESSAVG: 566600 645.951 -202.886 160.226 -215.685 518.816 -91.4424 156.074 -92.0588 -1214.64 ENERGY: 566600 6411.8438 12101.5520 5088.4931 251.7789 -114079.0130 1518.2792 1.5681 0.0000 35164.4273 -53541.0706 308.0888 -88705.4980 -53357.5645 307.6892 -12030.2753 297.4946 453879.5540 -14.7936 -16.6255 SMD 566700 -12.7931 -12.5863 4.42935 0 0 -327.826 PRESSURE: 566700 -12072.2 -515.416 369.79 -515.416 -11446.9 29.2449 373.887 17.6916 -13442.1 GPRESSURE: 566700 454.092 -342.471 190.646 -392.005 853.074 172.49 193.053 -14.0024 -1289.82 PRESSAVG: 566700 666.84 -157.696 258.531 -157.696 485.546 52.345 258.1 45.5281 -1159.12 GPRESSAVG: 566700 670.195 -154.529 251.244 -164.07 488.91 53.7718 260.676 45.8085 -1165.93 ENERGY: 566700 6322.1227 12106.2884 5068.5378 254.0446 -113795.9882 1269.5280 1.6604 0.0000 35128.2264 -53645.5800 307.7717 -88773.8064 -53461.7466 307.7166 -12320.4192 5.7827 455416.1162 -2.2435 -2.2763 SMD 566800 -12.0483 -12.4959 4.04169 0 0 -300.962 PRESSURE: 566800 -11824 -290.103 186.996 -290.103 -12233.7 -184.222 190.654 -193.602 -14114.6 GPRESSURE: 566800 389.815 -393.162 72.5269 -263.669 56.3067 -88.7482 118.162 -86.0511 -1716.61 PRESSAVG: 566800 677.765 -179.425 103.594 -179.425 533.75 -7.24888 105.018 -19.0919 -1171.94 GPRESSAVG: 566800 678.775 -181.909 107.112 -178.84 536.229 -8.20744 112.543 -20.1245 -1168.27 ENERGY: 566800 6514.6259 12074.4440 5063.8042 259.4060 -113810.8928 1249.4852 1.6086 0.0000 35178.8498 -53468.6691 308.2152 -88647.5189 -53284.3530 307.9929 -12724.0918 -423.4955 455777.1941 13.1928 15.5784 SMD 566900 -12.1694 -12.1482 4.26956 0 0 -316.863 PRESSURE: 566900 -11902.4 -261.548 679.874 -261.548 -12136.9 75.5547 681.562 57.749 -13664.3 GPRESSURE: 566900 338.998 -334.162 453.809 -212.817 -17.9261 194.112 487.383 34.2658 -1397.79 PRESSAVG: 566900 600.639 -209.487 92.9126 -209.487 515.435 -76.6966 95.5849 -87.9923 -1149.16 GPRESSAVG: 566900 594.316 -209.194 103.625 -207.029 508.562 -70.8909 83.0533 -79.5744 -1147.31 ENERGY: 566900 6442.9638 12194.5582 5020.8180 252.6233 -113596.3550 994.7463 2.1931 0.0000 35121.5662 -53566.8861 307.7133 -88688.4523 -53384.2596 307.7563 -12567.8700 -358.9067 456333.8833 -11.0286 -14.8119 SMD 567000 -12.2042 -12.4156 4.38897 0 0 -325.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 567000 -10961.9 -233.587 535.261 -233.587 -11595.7 42.6057 528.466 26.0784 -13039.5 GPRESSURE: 567000 1138.92 -66.5516 425.627 -101.834 895.67 190.784 289.679 -78.1295 -850.696 PRESSAVG: 567000 665.086 -186.429 226.065 -186.429 388.538 -28.8951 225.838 -46.6756 -1153.23 GPRESSAVG: 567000 666.62 -178.878 228.133 -186.706 387.855 -39.4182 229.834 -49.7792 -1156.35 TIMING: 567000 CPU: 13173.3, 0.023285/step Wall: 13173.3, 0.023285/step, 35.141 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 567000 6327.3979 12183.1115 5013.3855 259.7173 -113948.6121 1476.4103 2.1183 0.0000 35193.8679 -53492.6034 308.3468 -88686.4713 -53306.4022 308.1811 -11865.6919 394.6303 454847.7010 -33.2035 -33.9589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 567000 WRITING COORDINATES TO DCD FILE AT STEP 567000 WRITING COORDINATES TO RESTART FILE AT STEP 567000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 567000 FINISHED WRITING RESTART VELOCITIES SMD 567100 -11.9076 -12.4509 4.17435 0 0 -310.387 PRESSURE: 567100 -11329.2 -369.081 234.34 -369.081 -12026.7 338.095 225.623 324.174 -13339.5 GPRESSURE: 567100 793.134 -228.494 170.668 -135.579 464.781 240.352 93.887 232.806 -1023.5 PRESSAVG: 567100 684.4 -186.388 179.102 -186.388 410.204 63.8348 170.507 48.8408 -1184.27 GPRESSAVG: 567100 687.525 -185.582 176.106 -172.856 409.91 66.5824 177.993 44.6008 -1180.62 ENERGY: 567100 6379.7767 12079.3533 5086.9559 237.8179 -113811.4466 1267.7553 1.8011 0.0000 35243.9794 -53514.0072 308.7858 -88757.9865 -53331.0711 307.9316 -12231.7917 78.1378 454913.9978 -29.8878 -27.7290 SMD 567200 -11.5091 -12.3331 4.02214 0 0 -299.881 PRESSURE: 567200 -11692.8 -90.3656 60.1026 -90.3656 -12053.9 -119.579 48.4711 -139.36 -13240.7 GPRESSURE: 567200 612.841 -111.619 -10.4599 -94.9818 381.595 -237.285 131.24 -237.447 -1140.2 PRESSAVG: 567200 659.161 -119.02 145.242 -119.02 409.377 -44.3874 135.346 -59.1359 -1075.69 GPRESSAVG: 567200 658.157 -134.299 136.979 -118.309 412.252 -40.4079 126.425 -47.3475 -1077.06 ENERGY: 567200 6442.5731 12275.5366 5052.2241 233.7102 -113909.0545 1289.4744 2.3900 0.0000 35050.7937 -53562.3524 307.0933 -88613.1461 -53379.8763 308.8524 -12329.1270 -48.5883 454302.2543 -2.3834 -2.2180 SMD 567300 -12.1112 -12.4515 3.97626 0 0 -296.763 PRESSURE: 567300 -11626.3 -646.475 -5.77168 -646.475 -11788.9 -121.842 -12.7762 -139.51 -13440.1 GPRESSURE: 567300 902.074 -247.806 84.7649 -274.651 428.633 -60.7307 45.535 -310.959 -1185.8 PRESSAVG: 567300 661.017 -106.713 145.283 -106.713 544.799 -118.615 135.605 -137.523 -1151.19 GPRESSAVG: 567300 662.499 -105.63 144.567 -111.446 538.605 -115.141 137.323 -143.131 -1151.76 ENERGY: 567300 6305.9789 12133.4519 5052.4556 251.1383 -113800.6117 1285.7872 1.7231 0.0000 35265.8894 -53504.1873 308.9778 -88770.0766 -53311.3098 308.7767 -12285.1131 48.3026 454813.7914 18.2082 16.4475 SMD 567400 -12.9102 -12.5534 4.77038 0 0 -352.007 PRESSURE: 567400 -11778.6 -472.795 395.541 -472.795 -11888.3 -127.01 387.873 -135.803 -13538.1 GPRESSURE: 567400 561.183 -201.791 443.663 -188.065 318.94 -123.387 384.661 -199.067 -1186.14 PRESSAVG: 567400 690.266 -161.177 189.414 -161.177 596.879 -75.4741 184.092 -87.8051 -1199.39 GPRESSAVG: 567400 683.561 -157.867 190.148 -167.758 604.036 -87.124 181.932 -89.8223 -1197.35 ENERGY: 567400 6392.9351 12155.5555 5097.9342 260.8246 -113585.5451 1238.0532 1.0630 0.0000 34899.6056 -53539.5739 305.7686 -88439.1795 -53352.3314 307.7072 -12401.6875 -102.0066 455753.8684 29.2512 30.0812 SMD 567500 -12.9468 -12.1833 4.61852 0 0 -341.526 PRESSURE: 567500 -11743.3 -23.6899 295.913 -23.6899 -11877.3 127.177 294.413 121.639 -13755.8 GPRESSURE: 567500 601.584 19.9904 68.95 43.0226 411.931 -96.9815 201.195 -99.433 -1382.46 PRESSAVG: 567500 586.406 -201.044 260.135 -201.044 656.394 1.53906 256.221 -7.90885 -1149.76 GPRESSAVG: 567500 585.532 -199.058 267.981 -202.144 653.939 9.29691 265.178 -11.6785 -1148.44 ENERGY: 567500 6449.3693 12116.6052 5063.2397 247.5308 -113635.3280 1292.2140 1.1918 0.0000 35002.2527 -53462.9245 306.6680 -88465.1772 -53275.3671 307.5572 -12458.7901 -122.9816 456098.0740 31.0128 30.3428 SMD 567600 -12.6146 -11.7825 4.38662 0 0 -325.483 PRESSURE: 567600 -11517.7 -134.693 626.643 -134.693 -12136.6 -190.928 618.659 -198.402 -13562.6 GPRESSURE: 567600 575.589 -267.683 449.787 -173.207 166.017 -133.76 525.94 -213.578 -1073.65 PRESSAVG: 567600 704.239 -111.178 197.589 -111.178 501.704 -33.6439 195.515 -40.0237 -1212.68 GPRESSAVG: 567600 706.054 -121.377 193.479 -107.048 495.656 -37.6095 198.629 -27.6387 -1213.24 ENERGY: 567600 6295.1722 12127.6480 5089.6328 240.2877 -113651.0926 1397.5090 1.3657 0.0000 35156.5881 -53342.8891 308.0202 -88499.4772 -53154.5974 307.7069 -12405.6241 -110.6822 455951.8938 -2.2462 -3.8424 SMD 567700 -12.072 -12.0829 4.39721 0 0 -326.288 PRESSURE: 567700 -11163.5 -10.0522 456.614 -10.0522 -11735.4 -90.4272 437.078 -87.1845 -13393.5 GPRESSURE: 567700 740.692 -90.945 174.985 -100.327 301.562 -45.382 284.928 -39.7037 -1228.71 PRESSAVG: 567700 753.541 -49.8116 243.862 -49.8116 527.951 -47.1663 230.835 -48.427 -1331.32 GPRESSAVG: 567700 752.892 -43.3539 242.824 -50.7843 532.636 -48.6685 233.522 -65.0542 -1334.36 ENERGY: 567700 6427.8086 12143.3056 5128.2432 263.4073 -113545.3204 1175.0578 2.0245 0.0000 35048.7139 -53356.7596 307.0750 -88405.4735 -53175.4995 308.6726 -12097.4515 -62.1520 456016.2420 -16.6106 -16.2774 SMD 567800 -12.2317 -12.499 4.41521 0 0 -327.608 PRESSURE: 567800 -11544.3 -123.253 256.228 -123.253 -11902.7 -190.814 245.838 -192.481 -12881.3 GPRESSURE: 567800 733.697 -191.739 72.7605 -203.084 425.084 -130.082 224.184 -287.718 -991.276 PRESSAVG: 567800 649.463 -209.304 141.305 -209.304 459.47 -46.7052 126.724 -49.1691 -1164.91 GPRESSAVG: 567800 659.047 -210.194 142.75 -211.746 460.74 -42.2752 117.584 -38.7934 -1176.5 ENERGY: 567800 6396.4460 12094.6405 5068.4894 243.2506 -113691.9548 1388.4055 1.8251 0.0000 35124.2174 -53374.6803 307.7365 -88498.8977 -53191.7723 308.7066 -12109.4620 55.8350 455174.4191 -18.6602 -18.9034 SMD 567900 -12.6961 -12.7915 4.02837 0 0 -300.801 PRESSURE: 567900 -11886 -472.74 208.18 -472.74 -11960.9 356.943 207.289 352.449 -13101 GPRESSURE: 567900 707.175 -359.49 292.576 -297.066 622.895 338.109 139.027 200.355 -1137.31 PRESSAVG: 567900 788.415 -166.541 210.071 -166.541 332.51 15.8005 205.621 12.3236 -1126.8 GPRESSAVG: 567900 788.562 -165.587 212.142 -159.969 335.399 23.5211 209.08 5.82246 -1127.17 ENERGY: 567900 6362.2924 12206.2750 5056.1443 230.1018 -113709.9407 1272.2965 0.9310 0.0000 35197.9574 -53383.9423 308.3826 -88581.8997 -53190.9557 308.4412 -12315.9393 64.2548 455649.6441 -1.9574 -1.0687 SMD 568000 -11.9142 -12.4383 4.00949 0 0 -299.558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 568000 -11748.9 -94.3981 454.973 -94.3981 -11359.5 65.7669 445.345 63.8336 -13307.3 GPRESSURE: 568000 399.815 -130.023 373.647 -184.46 700.639 -77.6631 235.343 68.8852 -1139.87 PRESSAVG: 568000 721.626 -196.824 130.058 -196.824 326.678 -41.8013 125.388 -46.8942 -1196.23 GPRESSAVG: 568000 711.512 -195.656 129.944 -209.936 329.375 -51.9669 117.069 -47.7222 -1181.55 TIMING: 568000 CPU: 13196.7, 0.0233794/step Wall: 13196.7, 0.0233794/step, 35.2769 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 568000 6386.9054 12189.9371 5051.5927 245.6312 -113455.0964 1322.1535 1.4236 0.0000 34949.7102 -53307.7428 306.2076 -88257.4529 -53123.9010 308.2215 -12138.5640 -13.1391 456765.2381 -49.3083 -46.8884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 568000 WRITING COORDINATES TO DCD FILE AT STEP 568000 WRITING COORDINATES TO RESTART FILE AT STEP 568000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 568000 FINISHED WRITING RESTART VELOCITIES SMD 568100 -12.2213 -11.9014 4.05089 0 0 -302.504 PRESSURE: 568100 -11019.9 56.4187 317.962 56.4187 -11528.2 -132.482 302.487 -134.957 -12746.4 GPRESSURE: 568100 1006.82 -209.082 326.317 -92.0433 655.395 82.7115 449.472 -19.0718 -646.332 PRESSAVG: 568100 684.745 -85.1902 150.306 -85.1902 469.782 -9.11453 136.053 -11.169 -1109.21 GPRESSAVG: 568100 686.48 -97.4846 151.155 -81.9485 467.352 -8.21773 136.192 -7.71644 -1115.88 ENERGY: 568100 6319.8530 12169.5220 5132.4179 225.1333 -113676.0240 1366.1550 1.5546 0.0000 35073.7798 -53387.6084 307.2946 -88461.3881 -53201.3112 307.4699 -11764.8095 338.6275 456650.2308 15.1067 12.6495 SMD 568200 -12.7715 -12.2985 4.06883 0 0 -303.82 PRESSURE: 568200 -12173.1 -426.376 511.098 -426.376 -11738.3 -402.096 494.033 -409.244 -13592.7 GPRESSURE: 568200 591.041 -239.461 271.493 -153.248 482.348 -267.496 185.558 -327.441 -1254.49 PRESSAVG: 568200 648.919 -134.796 263.217 -134.796 410.149 -127.118 243.588 -132.478 -1170.06 GPRESSAVG: 568200 661.334 -119.017 258.531 -127.941 401.334 -130.245 237.771 -129.669 -1165.51 ENERGY: 568200 6351.3308 12128.0568 5049.5113 232.6922 -113669.3600 1468.6838 2.5590 0.0000 35044.7620 -53391.7642 307.0404 -88436.5262 -53204.3625 308.3337 -12501.3701 -60.3662 456479.5586 -36.9981 -34.2813 LDB: ============= START OF LOAD BALANCING ============== 13245.8 LDB: ============== END OF LOAD BALANCING =============== 13245.8 SMD 568300 -12.6653 -12.05 3.95373 0 0 -295.892 PRESSURE: 568300 -11582.8 -260.009 372.199 -260.009 -11972.1 -67.5132 351.839 -65.2367 -13740.4 GPRESSURE: 568300 666.907 -124.766 145.659 -46.3101 333.261 -191.012 227.605 -51.406 -1517.13 PRESSAVG: 568300 834.799 -69.5544 226.953 -69.5544 477.026 -82.2826 212.427 -86.4385 -1268.26 GPRESSAVG: 568300 828.226 -71.8518 228.304 -78.5874 488.464 -75.7193 223.017 -97.1032 -1276.76 ENERGY: 568300 6403.1160 12170.5767 5076.9850 262.0841 -113657.1656 1309.1449 2.1837 0.0000 35159.1569 -53273.9182 308.0427 -88433.0751 -53092.1076 308.9445 -12431.7629 -172.3196 456422.8080 14.5219 13.3086 LDB: ============= START OF LOAD BALANCING ============== 13248.1 LDB: TIME 13248.1 LOAD: AVG 1.53489 MAX 1.57479 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25312 LDB: TIME 13248.1 LOAD: AVG 1.53489 MAX 1.57479 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25312 LDB: ============== END OF LOAD BALANCING =============== 13248.1 SMD 568400 -12.5029 -11.9823 4.01206 0 0 -300.014 PRESSURE: 568400 -11132.1 -388.588 222.92 -388.588 -11666.5 12.3659 207.401 10.4298 -13650.7 GPRESSURE: 568400 885.254 -321.205 299.183 -294.176 542.329 75.4699 100.345 -120.689 -1172.03 PRESSAVG: 568400 810.993 -239.861 261.073 -239.861 547.529 -22.2039 243.842 -21.0115 -1253.78 GPRESSAVG: 568400 796.207 -246.333 267.572 -228.96 538.007 -28.1155 243.785 -10.382 -1244.07 ENERGY: 568400 6360.0245 12054.3683 5097.3022 244.0353 -113953.3268 1550.0375 1.6648 0.0000 35412.5170 -53233.3771 310.2624 -88645.8941 -53047.2053 309.2239 -12149.7535 85.1849 454391.4550 34.9152 30.0491 SMD 568500 -12.3594 -12.2339 4.19768 0 0 -312.981 PRESSURE: 568500 -11307.3 -401.978 375.302 -401.978 -11384.4 213.171 364.049 211.243 -13194.3 GPRESSURE: 568500 907.423 -225.06 135.04 -103.879 654.928 28.597 190.689 109.104 -765.659 PRESSAVG: 568500 783.421 -250.442 164.568 -250.442 553.097 -119.727 150.022 -123.064 -1350.53 GPRESSAVG: 568500 795.008 -242.714 159.504 -250.477 554.726 -114.763 155.701 -126.724 -1350.85 ENERGY: 568500 6325.0164 12279.2751 5073.2627 256.0797 -113599.7991 1239.9146 1.1959 0.0000 35199.9048 -53225.1501 308.3997 -88425.0548 -53036.4858 309.4856 -11961.9831 265.5641 455424.5882 -4.6717 -0.3708 SMD 568600 -11.5543 -11.8491 4.21165 0 0 -314.021 PRESSURE: 568600 -11358.9 20.004 269.458 20.004 -11227.5 22.6481 255.528 17.9538 -13618.1 GPRESSURE: 568600 483.673 186.871 295.251 144.919 691.752 -176.348 188.819 -30.1997 -1352.09 PRESSAVG: 568600 650.375 -173.229 251.085 -173.229 583.785 -5.09264 239.886 -10.1119 -1212.23 GPRESSAVG: 568600 652.316 -174.683 251.1 -183.304 581.157 0.89283 239.287 -13.9697 -1212.98 ENERGY: 568600 6437.1415 12146.8961 5045.1598 249.4500 -113345.8596 1022.0032 1.4080 0.0000 35200.2677 -53243.5333 308.4029 -88443.8010 -53059.7254 308.2541 -12068.1754 -58.8884 455799.2492 7.3103 6.8306 SMD 568700 -11.2491 -11.7198 4.41159 0 0 -327.982 PRESSURE: 568700 -11452.8 -274.47 620.09 -274.47 -11492.8 -140.23 609.822 -148.049 -13783.8 GPRESSURE: 568700 607.197 -123.324 501.667 -47.9202 543.866 -175.886 602.447 -94.1117 -1422.83 PRESSAVG: 568700 641.159 -142.034 275.805 -142.034 610.852 16.3261 263.751 10.4749 -1292.73 GPRESSAVG: 568700 639.019 -143.706 271.472 -138.2 611.976 7.60193 263.81 20.7831 -1294.67 ENERGY: 568700 6348.7181 12141.2553 5066.2177 244.4137 -113427.6500 1225.6787 1.2572 0.0000 35177.9442 -53222.1651 308.2073 -88400.1093 -53042.3849 308.3828 -12243.1218 -90.5877 456163.8794 -13.5734 -14.5578 SMD 568800 -11.0667 -11.5197 4.52066 0 0 -335.629 PRESSURE: 568800 -11692.4 -624.751 132.333 -624.751 -11338.7 -62.2282 118.617 -62.7936 -14100.5 GPRESSURE: 568800 643.956 -330.088 146.474 -380.768 599.495 125.314 97.3439 16.1635 -1485.83 PRESSAVG: 568800 681.297 -121.05 281.518 -121.05 632.273 2.73369 269.841 -2.75742 -1340.13 GPRESSAVG: 568800 691.584 -124.044 281.959 -120.758 632.666 7.5499 250.348 -4.68673 -1337.77 ENERGY: 568800 6408.3467 12222.7219 5065.0949 259.6601 -113687.1919 1278.6980 0.8950 0.0000 35154.3757 -53297.3995 308.0008 -88451.7752 -53111.6687 308.4592 -12377.1933 -80.7920 455753.4645 -8.8526 -4.5079 SMD 568900 -11.4176 -11.7406 4.55036 0 0 -337.763 PRESSURE: 568900 -11412.2 -577.877 163.78 -577.877 -11214.1 81.6379 147.023 78.9663 -13202.7 GPRESSURE: 568900 746.986 -312.784 149.402 -460.108 648.821 83.8634 143.973 -88.8454 -962.393 PRESSAVG: 568900 652.411 -176.075 170.687 -176.075 583.19 18.9602 157.027 16.4871 -1193.17 GPRESSAVG: 568900 646.46 -164.353 166.362 -178.785 585.917 19.7125 166.668 5.83195 -1196.89 ENERGY: 568900 6371.4987 12022.2995 5014.8991 241.3425 -113629.2726 1399.0912 1.4155 0.0000 35257.6810 -53321.0451 308.9059 -88578.7261 -53137.2675 308.4166 -11942.9747 144.4713 455799.9854 14.1431 11.8295 SMD 569000 -11.8809 -12.0983 4.96437 0 0 -366.597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 569000 -11450.4 10.5813 509.947 10.5813 -11784.9 278.663 492.419 277.999 -13433.7 GPRESSURE: 569000 700.033 -186.441 384.484 -134.812 550.719 257.469 386.986 162.563 -968.68 PRESSAVG: 569000 568.685 -89.16 194.11 -89.16 658.882 92.0884 173.171 91.3221 -1256.81 GPRESSAVG: 569000 561.446 -103.348 202.111 -79.4298 650.26 84.1794 166.326 94.4183 -1255.5 TIMING: 569000 CPU: 13220.1, 0.0234028/step Wall: 13220.1, 0.0234028/step, 35.3058 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 569000 6449.2533 12100.5744 5069.3786 237.2773 -113709.1581 1360.1947 1.3858 0.0000 35076.0809 -53415.0130 307.3148 -88491.0939 -53229.7554 307.9669 -12223.0287 94.0241 455566.4853 -9.7484 -14.5966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 569000 WRITING COORDINATES TO DCD FILE AT STEP 569000 WRITING COORDINATES TO RESTART FILE AT STEP 569000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 569000 FINISHED WRITING RESTART VELOCITIES SMD 569100 -12.2587 -11.8783 4.66655 0 0 -345.974 PRESSURE: 569100 -11269.9 -202.835 404.035 -202.835 -11793.5 -180.376 395.93 -184.032 -13328.6 GPRESSURE: 569100 735.559 -220.603 134.356 -81.1429 537.878 -81.7544 159.24 -66.3759 -985.181 PRESSAVG: 569100 665.39 -96.4845 278.638 -96.4845 605.71 83.8455 267.15 83.0868 -1310.66 GPRESSAVG: 569100 662.404 -91.6369 269.905 -90.5168 614.969 91.7835 275.465 92.8445 -1311.14 ENERGY: 569100 6331.9840 12248.2052 5022.1077 231.7408 -113543.0331 1177.2057 1.0547 0.0000 35166.8712 -53363.8638 308.1103 -88530.7350 -53168.6873 307.4401 -12130.6584 96.0851 455146.9987 -13.1869 -11.2544 SMD 569200 -12.1565 -11.7566 4.30777 0 0 -321.116 PRESSURE: 569200 -11321.7 88.4755 141.665 88.4755 -11754.3 -195.042 130.457 -203.387 -13600.7 GPRESSURE: 569200 625.305 43.5208 64.2491 -71.6338 433.592 -107.091 -21.2321 -77.1257 -1577.76 PRESSAVG: 569200 620.163 -88.1217 190.999 -88.1217 621.468 -18.9756 180.834 -25.4235 -1331.23 GPRESSAVG: 569200 620.881 -86.7356 196.118 -96.8003 623.995 -12.3011 175.728 -29.1691 -1342.4 ENERGY: 569200 6440.2310 12155.0787 5024.9509 242.7865 -113740.2195 1328.9700 2.5486 0.0000 35246.3941 -53299.2597 308.8070 -88545.6537 -53115.2642 308.1681 -12225.5419 -172.9547 455116.8631 -29.8652 -32.5089 SMD 569300 -12.1944 -11.8844 4.50871 0 0 -335.147 PRESSURE: 569300 -11288 174.766 159.895 174.766 -11273.7 -793.723 144.067 -794.642 -13611.6 GPRESSURE: 569300 749.335 131.947 -21.6149 258.986 859.909 -306.437 97.1626 -483.948 -1189.69 PRESSAVG: 569300 748.537 -57.8344 129.828 -57.8344 580.694 0.258274 116.382 -3.74766 -1349.96 GPRESSAVG: 569300 753.787 -56.5981 125.975 -62.3408 575.631 -12.4774 122.928 -8.01475 -1340.19 ENERGY: 569300 6358.3432 12285.5783 5067.6001 242.0449 -113540.8842 1232.1975 2.0521 0.0000 34943.3839 -53409.6841 306.1522 -88353.0681 -53219.7799 307.8825 -12057.7645 139.8498 455027.8486 -6.9092 -3.5892 SMD 569400 -12.3788 -12.1905 4.71133 0 0 -349.294 PRESSURE: 569400 -11486.7 -150.781 -103.412 -150.781 -11911 -220.007 -115.542 -221.41 -13455.8 GPRESSURE: 569400 450.28 -209.655 44.2448 -230.922 294.878 -140.937 -91.4918 -181.739 -1433.67 PRESSAVG: 569400 698.656 -71.2185 54.3781 -71.2185 509.397 -165.784 40.0461 -163.024 -1191.43 GPRESSAVG: 569400 702.094 -80.631 66.4568 -64.0475 514.948 -167.482 32.8505 -159.921 -1191.26 ENERGY: 569400 6449.4336 12014.6696 5127.0551 236.4089 -113526.4884 1168.4917 1.8645 0.0000 35155.1790 -53373.3860 308.0078 -88528.5650 -53187.4141 307.4481 -12284.5270 -229.5034 455990.3544 5.5423 8.5953 SMD 569500 -12.285 -12.2788 4.49562 0 0 -334.376 PRESSURE: 569500 -11345.7 -56.2695 309.858 -56.2695 -11473 -35.4442 294.044 -42.9414 -13560 GPRESSURE: 569500 431.518 85.5126 185.636 28.6886 650.659 -7.9407 16.491 -143.03 -1549.27 PRESSAVG: 569500 653.219 -34.8581 141.29 -34.8581 577.867 -64.348 125.944 -71.8405 -1217.21 GPRESSAVG: 569500 646.603 -23.7103 130.716 -34.4716 578.961 -52.8244 124.619 -66.5666 -1222.46 ENERGY: 569500 6427.6993 12234.9794 5071.1525 249.3737 -113545.1388 1183.1813 2.5805 0.0000 34960.4531 -53415.7190 306.3017 -88376.1721 -53234.6995 307.3033 -12126.2446 -155.6991 456021.7765 4.6253 1.0347 SMD 569600 -12.7677 -11.8397 4.54575 0 0 -337.929 PRESSURE: 569600 -11448.6 -232.904 -208.909 -232.904 -11670.8 -107.539 -215.996 -106.844 -13367.3 GPRESSURE: 569600 766.86 -159.26 -393.226 -212.662 601.573 19.7552 -260.512 -6.07609 -1168.18 PRESSAVG: 569600 682.902 -148.119 80.7577 -148.119 691.126 -39.9146 68.9894 -46.5578 -1282.72 GPRESSAVG: 569600 687.254 -144.701 81.7397 -148.196 690.91 -47.9864 78.6741 -48.0246 -1273.93 ENERGY: 569600 6512.7429 12113.0704 5104.3059 243.4017 -113603.2796 1167.9273 1.9950 0.0000 35129.5984 -53330.2381 307.7837 -88459.8365 -53143.9150 308.4679 -12162.2219 66.7516 455421.1055 30.4350 34.7455 SMD 569700 -13.1241 -11.8484 4.66215 0 0 -346.085 PRESSURE: 569700 -11220 -85.2619 217.96 -85.2619 -11430.8 104.119 205.207 117.588 -13405 GPRESSURE: 569700 1081.46 -157.12 16.7488 -104.499 1062.55 58.5885 -134.184 194.962 -911.54 PRESSAVG: 569700 816.442 -26.6072 88.0012 -26.6072 691.855 -36.7326 80.433 -30.9488 -1452.92 GPRESSAVG: 569700 818.494 -37.3298 93.0827 -30.1398 687.104 -31.3361 75.4179 -23.9632 -1449.18 ENERGY: 569700 6371.0975 12251.1578 5100.0333 236.7868 -114034.7733 1703.7856 2.2479 0.0000 35002.0820 -53367.5825 306.6665 -88369.6645 -53183.0269 308.2598 -12018.5945 410.8258 454615.3336 18.4578 18.8056 SMD 569800 -12.5539 -11.8876 4.55719 0 0 -338.862 PRESSURE: 569800 -12069.4 297.569 210.571 297.569 -11619.6 -371.117 191.915 -366.742 -13595 GPRESSURE: 569800 495.351 122.272 159.804 20.0963 612.964 -183.995 316.184 -231.17 -1463.52 PRESSAVG: 569800 689.98 -71.1138 58.4392 -71.1138 641.07 13.6803 41.8844 24.1499 -1399.74 GPRESSAVG: 569800 688.874 -63.2635 53.5668 -74.4207 635.234 8.69053 50.553 24.3871 -1399.19 ENERGY: 569800 6459.2042 12113.2951 5050.1545 247.9976 -113716.2444 1332.9807 1.7645 0.0000 35048.5272 -53462.3205 307.0734 -88510.8477 -53279.7499 308.2464 -12428.0229 -118.4008 455406.5237 -22.8961 -25.0257 SMD 569900 -12.5027 -11.9635 4.85965 0 0 -359.947 PRESSURE: 569900 -12258.7 162.099 -66.8199 162.099 -11622.6 119.667 -70.6535 121.596 -14573.7 GPRESSURE: 569900 243.409 -68.8019 143.705 -168.028 592.251 179.594 101.037 254.672 -1986.5 PRESSAVG: 569900 759.568 -68.8302 79.1126 -68.8302 652.975 -26.6117 68.1373 -25.8112 -1382.48 GPRESSAVG: 569900 760.258 -78.1932 85.5667 -66.7803 655.309 -28.1563 62.1833 -37.2405 -1387.35 ENERGY: 569900 6431.7974 12134.6600 5050.5854 249.3430 -113601.4883 1209.6597 0.8733 0.0000 35020.4666 -53504.1027 306.8275 -88524.5694 -53314.8750 307.3168 -12818.3418 -383.6147 454708.8602 10.0223 9.4058 SMDTITLE: TS CURRENT_POSITION FORCE SMD 570000 -13.0985 -12.3912 4.80921 0 0 -356.512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 570000 -11868.9 -60.018 185.536 -60.018 -11086.7 -141.296 181.145 -152.587 -14505.4 GPRESSURE: 570000 698.351 -38.7542 150.189 -1.5182 1096.5 -127.182 89.2106 -10.5677 -1793.19 PRESSAVG: 570000 795.627 -110.888 122.14 -110.888 618.155 46.4043 117.793 44.3493 -1383.03 GPRESSAVG: 570000 789.228 -111.727 111.079 -107.395 623.968 45.6475 121.608 40.4869 -1382.77 TIMING: 570000 CPU: 13243.5, 0.0234367/step Wall: 13243.5, 0.0234367/step, 35.3504 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570000 6307.0192 12140.8669 5030.7240 242.1429 -113625.7683 1285.2739 0.8797 0.0000 35165.1555 -53453.7062 308.0952 -88618.8617 -53270.3720 307.7709 -12486.9730 0.5534 455562.3034 10.2514 10.1428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 570000 WRITING COORDINATES TO DCD FILE AT STEP 570000 WRITING COORDINATES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART VELOCITIES SMD 570100 -12.8502 -12.4808 4.66982 0 0 -346.896 PRESSURE: 570100 -11552.8 70.0275 -134.788 70.0275 -11344.9 -87.1948 -134.127 -89.3943 -13097.8 GPRESSURE: 570100 739.284 -62.8835 -86.7062 -82.5448 724.342 86.0425 -115.379 13.3255 -992.597 PRESSAVG: 570100 642.593 -61.682 80.3998 -61.682 703.177 -49.5596 77.8956 -55.8748 -1469.38 GPRESSAVG: 570100 648.464 -57.9199 90.0987 -54.3511 697.805 -47.7593 67.0139 -49.5424 -1471.96 ENERGY: 570100 6414.3260 12111.3495 5063.4482 265.5818 -113799.2377 1321.2720 0.5336 0.0000 35161.3132 -53461.4135 308.0616 -88622.7268 -53269.7079 307.6624 -11998.4940 157.0093 455736.7471 -41.2049 -41.8961 SMD 570200 -13.2741 -12.6498 4.35303 0 0 -324.955 PRESSURE: 570200 -11192.9 85.7371 -256.745 85.7371 -11706.8 239.006 -255.928 235.579 -13334 GPRESSURE: 570200 893.499 -174.643 -89.7077 -78.9445 419.06 -1.54596 -205.594 92.8823 -1372.25 PRESSAVG: 570200 632.13 18.9877 12.7493 18.9877 654.367 64.1072 13.2622 56.8331 -1246.56 GPRESSAVG: 570200 632.352 16.7938 12.8591 13.4255 658.507 72.4211 17.218 43.6732 -1246.42 ENERGY: 570200 6445.8511 12194.1702 4975.9244 256.5312 -113601.8673 1184.6402 0.7253 0.0000 35109.7155 -53434.3093 307.6095 -88544.0248 -53242.5609 308.2609 -12077.8994 -19.8954 455109.6988 13.3138 14.8140 SMD 570300 -12.8414 -12.5114 4.0683 0 0 -305.242 PRESSURE: 570300 -11597.4 70.9348 -19.6781 70.9348 -12122.1 -27.5858 -16.5606 -26.1105 -13209.7 GPRESSURE: 570300 802.938 5.21122 -157.526 -185.183 294.64 -172.26 -11.9336 38.6333 -1173.99 PRESSAVG: 570300 635.181 -43.4701 -4.75589 -43.4701 648.125 61.4156 -4.3692 64.1478 -1242.05 GPRESSAVG: 570300 636.827 -45.7112 3.02754 -40.148 653.118 55.8006 6.76909 70.1646 -1239.15 ENERGY: 570300 6409.8455 12146.5671 5064.4087 250.1641 -113675.2369 1131.8530 0.3286 0.0000 35263.4810 -53408.5889 308.9567 -88672.0699 -53214.3819 308.3957 -12309.7394 -25.4694 454949.9048 13.7536 16.9320 SMD 570400 -13.0228 -12.5811 4.33206 0 0 -323.637 PRESSURE: 570400 -11506.6 -148.928 165.677 -148.928 -11517.1 248.635 166.834 257.018 -13050.3 GPRESSURE: 570400 928.726 57.2522 -51.5152 164.042 1007.21 148.373 -53.4643 32.7681 -766.804 PRESSAVG: 570400 747.28 37.9083 24.1679 37.9083 574.477 171.553 25.1447 177.674 -1203 GPRESSAVG: 570400 744.973 54.6492 1.41582 26.9202 569.762 177.639 32.4043 182.614 -1203.36 ENERGY: 570400 6439.5603 12267.5703 5064.9434 238.5992 -113893.0199 1455.5330 0.5387 0.0000 35039.7990 -53386.4760 306.9969 -88426.2750 -53202.8080 308.1966 -12024.6783 389.7093 453441.1620 39.5856 37.1261 SMD 570500 -12.8032 -12.1336 4.64344 0 0 -345.342 PRESSURE: 570500 -11896.2 243.948 383.883 243.948 -12087 314.806 382.949 324.633 -13693.2 GPRESSURE: 570500 538.857 104.537 312.124 203.982 402.551 73.9216 231.638 12.9962 -1378.08 PRESSAVG: 570500 656.162 -32.1486 78.0195 -32.1486 600.525 78.6436 80.583 88.3481 -1208.16 GPRESSAVG: 570500 649.949 -45.6721 91.3322 -26.5706 601.066 76.7239 71.4197 89.1299 -1210.53 ENERGY: 570500 6417.3953 12210.9727 5064.8902 233.2010 -113386.1160 972.9424 0.8201 0.0000 35084.6246 -53401.2699 307.3897 -88485.8945 -53208.6042 308.3304 -12558.8122 -145.5572 453895.7163 16.1758 13.4940 SMD 570600 -12.5737 -12.5759 4.67437 0 0 -347.559 PRESSURE: 570600 -10947.5 202.03 147.262 202.03 -11261.4 -17.5439 149.079 -9.02649 -12948.3 GPRESSURE: 570600 1301.66 94.7999 365.281 -36.756 1080.3 -51.8417 105.059 49.9656 -705.961 PRESSAVG: 570600 571.797 17.9929 69.445 17.9929 551.271 83.912 70.7961 94.1251 -1186.04 GPRESSAVG: 570600 582.03 13.93 67.1706 9.646 548.63 81.8469 67.9186 89.889 -1190.17 ENERGY: 570600 6330.4104 12337.3743 5076.8139 241.9688 -113629.6433 1303.7218 0.5188 0.0000 34989.4825 -53349.3527 306.5561 -88338.8353 -53167.9685 308.0265 -11719.0639 558.6670 453861.7746 -20.9912 -19.8356 SMD 570700 -12.7015 -12.244 4.77754 0 0 -354.798 PRESSURE: 570700 -11603 -22.171 123.629 -22.171 -11837.8 -233.3 118.448 -218.811 -13785.1 GPRESSURE: 570700 572.458 -137.261 248.522 -48.2287 546.098 -192.623 3.92528 -47.4692 -1425.26 PRESSAVG: 570700 597.136 16.7971 37.4183 16.7971 538.245 81.8463 35.4105 94.5693 -1219.09 GPRESSAVG: 570700 595.296 12.7846 43.5938 19.2207 536.732 82.8822 30.6918 98.7444 -1211.13 ENERGY: 570700 6455.3476 12181.6198 5116.8419 254.0844 -113639.1193 1234.3422 0.6090 0.0000 35041.1631 -53355.1113 307.0089 -88396.2744 -53176.5344 307.4702 -12408.6527 -102.2357 453675.1108 -27.9022 -26.3660 SMD 570800 -12.8905 -12.3922 4.65753 0 0 -346.528 PRESSURE: 570800 -11810.6 340.746 -417.384 340.746 -11489.4 90.4737 -426.997 92.7146 -13015.1 GPRESSURE: 570800 372.799 55.1204 -330.335 131.543 385.099 -15.4767 -483.421 224.349 -803.22 PRESSAVG: 570800 652.681 0.890903 173.37 0.890903 605.282 73.3897 165.611 81.1613 -1203.51 GPRESSAVG: 570800 653.407 5.48455 175.092 -1.10471 603 72.554 172.955 79.9627 -1204.97 ENERGY: 570800 6400.2466 12150.0255 5083.5322 240.4580 -113296.8536 996.7826 1.1295 0.0000 35158.4856 -53266.1935 308.0368 -88424.6791 -53076.5624 307.9967 -12105.0663 -15.1075 453919.5265 18.1498 17.1439 SMD 570900 -12.9889 -12.7596 4.21234 0 0 -315.666 PRESSURE: 570900 -11454.3 48.2789 181.771 48.2789 -10840.2 -99.3867 176.306 -105.521 -13129 GPRESSURE: 570900 788.208 -344.678 319.472 -48.0168 982.29 -41.4669 175.15 -0.901253 -857.86 PRESSAVG: 570900 498.428 9.52591 25.6883 9.52591 592.382 -116.681 18.7099 -121.312 -1159.74 GPRESSAVG: 570900 496.709 13.0733 28.0097 15.4996 597.001 -126.225 14.0754 -114.072 -1161.6 ENERGY: 570900 6390.0421 12107.7238 5088.8787 250.7072 -113561.3578 1349.3937 1.9040 0.0000 35055.4262 -53317.2822 307.1338 -88372.7084 -53132.4016 308.7275 -11807.8205 304.2125 454520.9476 -22.9765 -22.6287 SMD 571000 -12.6871 -12.3309 4.43829 0 0 -331.435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 571000 -11837.7 200.226 -31.0159 200.226 -11699 36.6238 -41.1282 28.9838 -13986.6 GPRESSURE: 571000 113.986 29.9047 18.7812 -91.506 23.0868 -46.4296 -68.8034 52.5911 -2124.08 PRESSAVG: 571000 521.792 -22.9518 146.11 -22.9518 576.789 11.1208 141.382 4.68265 -1153.74 GPRESSAVG: 571000 525.993 -29.3937 144.755 -26.2746 566.8 13.3348 136.818 -5.39898 -1158.17 TIMING: 571000 CPU: 13266.7, 0.0231567/step Wall: 13266.7, 0.0231567/step, 34.9216 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 571000 6509.9844 12130.3451 5038.5360 246.5029 -113510.3807 1231.8767 1.7049 0.0000 35112.9548 -53238.4758 307.6379 -88351.4307 -53052.5586 307.8839 -12507.7631 -662.3341 454924.7968 -18.3865 -21.7917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 571000 WRITING COORDINATES TO DCD FILE AT STEP 571000 WRITING COORDINATES TO RESTART FILE AT STEP 571000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 571000 FINISHED WRITING RESTART VELOCITIES SMD 571100 -12.5629 -12.7536 4.46514 0 0 -333.37 PRESSURE: 571100 -11150 -64.7396 -125.048 -64.7396 -11279.4 2.73468 -122.621 -11.3485 -12925.2 GPRESSURE: 571100 1030.08 1.35058 4.58287 -30.5987 569.185 -35.3922 -8.52146 -135.255 -975.39 PRESSAVG: 571100 677.573 78.6358 68.4158 78.6358 500.457 23.6872 63.8389 14.8073 -1141.32 GPRESSAVG: 571100 683.506 84.5191 67.0112 79.1922 506.697 29.5308 64.8192 23.8511 -1140.88 ENERGY: 571100 6461.4702 12088.0430 5068.5102 244.0348 -113437.3826 1338.7260 1.2478 0.0000 35074.6850 -53160.6656 307.3026 -88235.3506 -52980.9692 309.2980 -11784.8738 207.9587 455056.6520 12.2362 16.4399 SMD 571200 -12.5295 -12.789 4.38896 0 0 -328.147 PRESSURE: 571200 -11532.2 -266.487 255.81 -266.487 -11973.1 10.7577 258.448 -9.09779 -13188.1 GPRESSURE: 571200 708.258 -73.0501 272.361 -107.949 494.775 8.80856 312.108 -136.926 -1094.42 PRESSAVG: 571200 665.707 -63.7235 185.074 -63.7235 515.967 7.87137 187.364 -10.0284 -1134.66 GPRESSAVG: 571200 657.311 -51.6967 187.22 -57.538 526.3 -2.09821 194.256 -25.1658 -1132.08 ENERGY: 571200 6466.2342 12107.4221 5011.3028 242.5959 -112986.9652 1016.9366 1.5237 0.0000 35004.7290 -53136.2208 306.6897 -88140.9498 -52950.6376 308.5203 -12231.1094 36.2059 456030.9260 15.6725 17.1775 SMD 571300 -12.203 -12.8746 4.16012 0 0 -312.317 PRESSURE: 571300 -11841.6 114.819 -170.379 114.819 -11669.2 -223.929 -171.908 -240.703 -13064.9 GPRESSURE: 571300 701.666 63.3639 -95.145 -41.6559 593.872 -219.525 -77.3677 -67.8333 -788.892 PRESSAVG: 571300 644.001 -94.4281 71.8199 -94.4281 502.406 8.91736 73.3131 -7.38827 -1127.69 GPRESSAVG: 571300 647.166 -110.355 67.1605 -87.5627 493.09 7.77139 82.6629 5.60374 -1115.97 ENERGY: 571300 6478.3022 12192.5291 5018.2640 246.4109 -113499.0986 1399.5193 1.3144 0.0000 35050.0336 -53112.7251 307.0866 -88162.7587 -52932.6047 308.0011 -12191.8835 168.8822 455336.5373 6.2380 8.0956 SMD 571400 -12.4552 -12.5201 4.37307 0 0 -327.181 PRESSURE: 571400 -11611 -48.5342 257.056 -48.5342 -11787.3 32.8785 254.127 24.3395 -13248.1 GPRESSURE: 571400 631.316 -86.6312 397.655 -205.926 536.285 -218.35 184.131 -122.245 -1112.22 PRESSAVG: 571400 645.688 -12.7642 3.98459 -12.7642 484.699 -28.9253 1.14138 -40.8667 -1200.67 GPRESSAVG: 571400 641.347 -12.5854 1.69775 -21.7115 487.028 -22.9512 -13.6719 -42.8297 -1206.49 ENERGY: 571400 6491.9631 12097.4231 5037.6868 252.1730 -113267.3379 1170.7524 1.2716 0.0000 35065.3645 -53150.7032 307.2209 -88216.0677 -52968.9649 308.8409 -12215.4535 18.4609 455222.1871 -23.4266 -26.0374 SMD 571500 -12.3285 -12.6823 4.64926 0 0 -346.44 PRESSURE: 571500 -11876.5 36.0077 295.586 36.0077 -12305.3 249.767 284.99 240.509 -13280.9 GPRESSURE: 571500 477.243 77.1511 472.964 128.308 -11.3093 36.405 335.838 15.1186 -1193.99 PRESSAVG: 571500 647.435 -95.7523 118.442 -95.7523 451.519 29.6495 108.892 20.5056 -1119.74 GPRESSAVG: 571500 647.566 -96.0783 121.011 -94.5583 450.825 28.6289 105.269 12.9691 -1121.62 ENERGY: 571500 6487.9306 12241.5809 5049.5563 262.3557 -113336.5138 1113.8519 1.5896 0.0000 34965.7510 -53213.8979 306.3482 -88179.6489 -53033.5271 308.4232 -12487.5610 -242.6865 455373.5217 -6.9290 -7.7421 SMD 571600 -12.5586 -12.8659 4.94597 0 0 -367.125 PRESSURE: 571600 -11633 16.2053 245.477 16.2053 -11156.6 320.624 239.318 310.534 -13209.7 GPRESSURE: 571600 950.986 53.9705 301.91 165.476 1128.29 138.415 178.069 71.5178 -932.046 PRESSAVG: 571600 514.23 -51.4616 103.525 -51.4616 537.141 24.5083 96.61 16.5039 -1092.11 GPRESSAVG: 571600 509.966 -40.2068 99.9564 -51.8486 540.428 17.5077 102.386 24.3383 -1087.62 ENERGY: 571600 6419.1606 12131.2607 5048.8870 255.8179 -113563.5081 1334.1007 1.3270 0.0000 35182.3283 -53190.6260 308.2457 -88372.9543 -53004.4874 307.9181 -11999.7576 382.4089 454871.1442 -13.5786 -12.4083 SMD 571700 -12.3749 -12.9384 4.81387 0 0 -358.016 PRESSURE: 571700 -12435.4 -221.141 179.625 -221.141 -11911.4 269.413 165.327 257.056 -13560.6 GPRESSURE: 571700 130.754 -136.662 173.302 -26.129 392.002 169.694 37.613 27.142 -1659.13 PRESSAVG: 571700 517.528 -130.997 85.6795 -130.997 682.843 101.967 73.6637 88.1427 -1124.76 GPRESSAVG: 571700 522.021 -135.63 91.455 -130.939 689.198 112.257 62.9157 78.8661 -1135.84 ENERGY: 571700 6395.6036 12151.7253 5031.6703 244.8232 -113233.8829 956.9022 1.4693 0.0000 35186.2889 -53265.4001 308.2804 -88451.6890 -53065.1859 308.4818 -12635.7847 -378.7919 455200.4782 25.2033 25.1270 SMD 571800 -13.0293 -12.3665 4.51795 0 0 -337.525 PRESSURE: 571800 -11679.5 -108.197 118.007 -108.197 -11179.1 9.3425 110.737 7.62213 -12537.5 GPRESSURE: 571800 826.884 -154.559 -42.1239 -36.8759 1050.23 -109.74 95.1147 -43.2077 -424.268 PRESSAVG: 571800 489.155 -45.9902 98.1328 -45.9902 550.766 -53.2013 85.9745 -60.1568 -1133.98 GPRESSAVG: 571800 482.677 -51.8038 89.4784 -44.0563 537.137 -51.9137 96.9104 -53.1275 -1122.48 ENERGY: 571800 6337.7011 12272.6926 5046.3328 245.6313 -113768.3575 1356.3247 0.7330 0.0000 35204.5156 -53304.4262 308.4401 -88508.9418 -53121.5412 308.5597 -11798.6926 484.2815 454269.1207 -31.3535 -34.2231 SMD 571900 -13.31 -12.3086 4.4021 0 0 -329.546 PRESSURE: 571900 -12018.1 -32.9827 365.295 -32.9827 -11765.4 -238.222 350.846 -233.287 -13390 GPRESSURE: 571900 393.049 -190.736 81.9077 -102.373 426.903 -131.421 51.1976 -164.437 -1242.1 PRESSAVG: 571900 493.383 -99.2646 227.672 -99.2646 613.215 2.29638 218.569 6.68338 -1096.82 GPRESSAVG: 571900 503.09 -96.2548 234.462 -104.765 613.274 -2.84305 209.23 11.297 -1100.73 ENERGY: 571900 6455.1740 11985.8860 5049.5250 241.1475 -113341.1512 1087.5344 0.7975 0.0000 35255.8787 -53265.2082 308.8901 -88521.0869 -53082.8390 308.4183 -12391.1802 -140.7147 455650.5286 3.2608 5.2100 SMD 572000 -13.2552 -12.9731 4.18015 0 0 -314.194 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 572000 -11676.9 274.524 749.127 274.524 -11658.2 -112.111 738.322 -106.846 -13103.6 GPRESSURE: 572000 645.905 -16.307 605.183 74.3398 612.287 129.05 318.372 -36.9469 -1274.31 PRESSAVG: 572000 566.832 -37.046 143.292 -37.046 568.697 -63.1825 128.643 -57.9075 -1181.57 GPRESSAVG: 572000 560.964 -39.9125 141.652 -32.7618 575.637 -52.4161 133.132 -66.1212 -1179.67 TIMING: 572000 CPU: 13289.9, 0.0231866/step Wall: 13289.9, 0.0231866/step, 34.9603 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 572000 6412.6252 12175.5530 5016.8470 255.5660 -113125.0925 989.7660 0.5708 0.0000 35075.3856 -53198.7790 307.3087 -88274.1645 -53012.8598 308.1691 -12146.2334 -5.3744 456656.1371 -15.3466 -14.3574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 572000 WRITING COORDINATES TO DCD FILE AT STEP 572000 WRITING COORDINATES TO RESTART FILE AT STEP 572000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 572000 FINISHED WRITING RESTART VELOCITIES SMD 572100 -13.539 -12.93 3.67768 0 0 -279.353 PRESSURE: 572100 -11452.5 193.279 372.144 193.279 -11746.4 -242.201 370.46 -249.017 -13446.1 GPRESSURE: 572100 980.356 21.8805 106.121 -39.1415 556.784 -56.4677 317.009 -18.9357 -1217.99 PRESSAVG: 572100 614.679 -22.7081 139.393 -22.7081 558.537 -6.24204 132.064 -4.92096 -1093.77 GPRESSAVG: 572100 614.779 -27.7488 139.752 -17.4496 558.44 -18.6217 140.675 -0.762617 -1095.83 ENERGY: 572100 6278.8056 12134.2598 5023.4662 240.6350 -113505.5214 1195.7999 1.1856 0.0000 35425.0153 -53206.3539 310.3720 -88631.3692 -53005.1530 308.4995 -12214.9967 106.3836 456317.9591 26.4814 25.7949 SMD 572200 -13.5856 -13.0735 3.93241 0 0 -297.12 PRESSURE: 572200 -11968 235.171 138.013 235.171 -11210.8 -134.081 135.971 -133.253 -12737.2 GPRESSURE: 572200 557.495 98.6237 -85.1086 172.174 1025.08 -48.3923 44.6587 -73.5431 -1172.69 PRESSAVG: 572200 483.951 -48.8489 163.062 -48.8489 596.251 115.368 161.209 112.842 -1097.04 GPRESSAVG: 572200 493.191 -43.9 164.261 -62.5628 589.43 118.357 161.345 114.948 -1100.04 ENERGY: 572200 6442.2879 12026.5804 5045.4125 237.6820 -113362.5332 1312.7525 2.1733 0.0000 35088.3533 -53207.2913 307.4223 -88295.6446 -53016.5401 308.8515 -11971.9841 136.6266 456164.5851 -5.6118 -5.8066 LDB: ============= START OF LOAD BALANCING ============== 13339 LDB: ============== END OF LOAD BALANCING =============== 13339 SMD 572300 -13.2415 -12.6824 4.1844 0 0 -314.698 PRESSURE: 572300 -11555.8 162.504 -22.0182 162.504 -11641.1 -166.078 -32.1865 -172.538 -12741.2 GPRESSURE: 572300 851.305 16.009 -163.201 21.638 716.328 -27.7058 -36.7937 -162.433 -968.471 PRESSAVG: 572300 576.434 -36.4304 44.4956 -36.4304 529.74 30.3277 40.5226 25.5899 -1151.35 GPRESSAVG: 572300 577.597 -27.293 40.408 -22.8033 539.258 35.5816 36.7456 14.812 -1148.36 ENERGY: 572300 6381.9070 12115.1301 5070.3030 272.0315 -113551.7159 1404.5267 2.5800 0.0000 35150.1975 -53155.0401 307.9642 -88305.2375 -52974.8375 307.9492 -11979.3465 199.7208 454789.3920 -15.0576 -10.5030 LDB: ============= START OF LOAD BALANCING ============== 13341.4 LDB: TIME 13341.4 LOAD: AVG 1.54105 MAX 1.61947 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25891 LDB: TIME 13341.4 LOAD: AVG 1.54105 MAX 1.61272 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25891 LDB: ============== END OF LOAD BALANCING =============== 13341.4 SMD 572400 -12.6744 -12.5319 4.38267 0 0 -328.543 PRESSURE: 572400 -11882.3 -198.306 104.108 -198.306 -12291.7 336.489 102.809 323.411 -13196.4 GPRESSURE: 572400 570.318 -43.1274 175.285 -62.0159 314.548 23.639 2.5599 240.372 -1236.64 PRESSAVG: 572400 638.561 -100.4 20.9519 -100.4 543.646 31.9744 12.4906 24.7882 -1182.51 GPRESSAVG: 572400 629.785 -99.4016 26.0057 -110.738 542.861 28.1491 11.1929 24.733 -1182.24 ENERGY: 572400 6367.5442 12048.9052 5041.9643 248.4646 -113431.3849 1254.6037 1.4276 0.0000 35216.1927 -53252.2827 308.5424 -88468.4754 -53065.6538 308.5748 -12456.7977 -117.2594 456114.5431 -0.1017 -3.1980 SMD 572500 -12.61 -12.3305 4.25578 0 0 -319.797 PRESSURE: 572500 -11620.7 -248.267 -112.735 -248.267 -11677.1 20.4321 -108.312 7.35562 -12840.6 GPRESSURE: 572500 981.24 -281.148 -198.634 -101.418 812.537 69.6647 -62.382 -92.099 -1002.96 PRESSAVG: 572500 617.973 -82.0293 69.5724 -82.0293 643.649 51.8725 72.4263 38.0584 -1204.14 GPRESSAVG: 572500 616.713 -91.5627 69.6442 -76.2407 647.851 43.0675 74.4441 46.1743 -1206.11 ENERGY: 572500 6405.1086 12016.7362 4998.4005 237.5039 -113259.4480 1242.5040 1.1229 0.0000 35082.9851 -53275.0867 307.3753 -88358.0718 -53093.7935 307.9967 -12046.1067 263.6049 455589.3127 19.1601 19.4846 SMD 572600 -12.6791 -12.4623 4.70563 0 0 -351.121 PRESSURE: 572600 -11791.8 -498.037 26.1982 -498.037 -11497.4 64.9274 32.2052 43.8214 -13223.1 GPRESSURE: 572600 272.719 -185.956 -15.4857 -388.271 614.595 269.361 -30.6418 42.44 -1193.23 PRESSAVG: 572600 456.323 -101.898 24.7943 -101.898 522.145 98.5936 28.6105 80.5772 -1092.38 GPRESSAVG: 572600 457.013 -92.8415 22.1304 -105.111 510.839 99.1129 27.9061 81.5368 -1092.29 ENERGY: 572600 6433.1925 12192.7995 4989.5391 251.3496 -113094.3455 1080.5350 2.0469 0.0000 34851.7323 -53293.1505 305.3492 -88144.8828 -53113.4241 307.3244 -12170.7454 -101.9724 456327.3571 -37.9699 -41.4781 SMD 572700 -12.9211 -12.2465 4.66234 0 0 -348.183 PRESSURE: 572700 -11916.8 -138.453 263.174 -138.453 -11484.6 75.0274 255.347 59.4013 -12747.9 GPRESSURE: 572700 682.277 -146.574 103.222 47.446 853.286 225.652 194.24 119.121 -598.353 PRESSAVG: 572700 559.867 -69.8411 79.1061 -69.8411 616.886 56.5929 79.5301 36.6399 -1103.53 GPRESSAVG: 572700 569.012 -77.0745 75.4328 -47.8691 620.105 62.1222 79.4814 41.9211 -1107.59 ENERGY: 572700 6422.1645 12029.9822 5025.1984 265.8121 -113341.9585 1250.2585 1.7121 0.0000 34986.8536 -53359.9771 306.5331 -88346.8307 -53172.2620 307.5205 -12049.7847 312.4031 455259.9281 24.4085 27.1763 SMD 572800 -12.9037 -12.3686 4.50785 0 0 -337.518 PRESSURE: 572800 -12291 -62.7728 -205.112 -62.7728 -12199.8 365.499 -214.465 355.876 -12917.5 GPRESSURE: 572800 479.161 -57.4371 -181.277 -142.452 215.385 323.264 -185.271 330.562 -1074.31 PRESSAVG: 572800 558.539 -14.1926 69.4453 -14.1926 509.596 76.1278 61.472 62.5348 -1034 GPRESSAVG: 572800 554.97 -18.3037 72.7056 -40.0776 510.237 80.2352 56.7698 53.0906 -1035.49 ENERGY: 572800 6442.7581 12209.4349 4956.0813 240.7614 -113218.6117 965.6324 1.6323 0.0000 35006.8562 -53395.4551 306.7083 -88402.3113 -53210.6123 307.2602 -12469.4571 -126.5875 455238.0769 11.3795 9.9048 SMD 572900 -12.7746 -12.2314 4.23416 0 0 -318.573 PRESSURE: 572900 -12008.8 -126.626 -47.0679 -126.626 -12008.9 149.94 -63.4808 152.603 -13225 GPRESSURE: 572900 436.64 51.2328 38.8747 12.9618 120.812 146.779 165.939 162.533 -1392.65 PRESSAVG: 572900 550.024 -78.9552 31.633 -78.9552 455.018 151.31 16.9963 149.32 -1104.19 GPRESSAVG: 572900 547.048 -77.597 34.907 -74.8892 453.561 149.44 24.9122 149.737 -1100.63 ENERGY: 572900 6383.7700 12205.7359 4995.5683 254.9934 -113518.1318 1023.7127 1.1108 0.0000 35219.2301 -53434.0106 308.5690 -88653.2407 -53240.2802 308.7219 -12414.2204 -278.3995 455177.4722 -33.0482 -33.3390 SMD 573000 -12.4697 -11.8874 4.2671 0 0 -320.93 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 573000 -11984 375.13 -109.572 375.13 -12188.9 -221.239 -119.69 -224.571 -13795.4 GPRESSURE: 573000 394.495 325.712 34.2963 107.811 242.756 100.54 -117.018 181.562 -1495.9 PRESSAVG: 573000 576.699 -87.6651 -93.8678 -87.6651 543.33 -16.8671 -107.791 -17.7738 -1109.76 GPRESSAVG: 573000 582.998 -77.5916 -90.0624 -91.5604 545.374 -6.37824 -108.96 -20.9835 -1110.38 TIMING: 573000 CPU: 13313.3, 0.0233973/step Wall: 13313.3, 0.0233973/step, 35.2715 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 573000 6430.0439 12146.4981 5028.5626 243.9755 -113636.2470 1144.1348 0.6133 0.0000 35172.5877 -53469.8311 308.1603 -88642.4188 -53283.1812 308.7035 -12656.1210 -286.2161 454562.5590 3.4232 5.9964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 573000 WRITING COORDINATES TO DCD FILE AT STEP 573000 WRITING COORDINATES TO RESTART FILE AT STEP 573000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 573000 FINISHED WRITING RESTART VELOCITIES SMD 573100 -12.0535 -11.6519 4.31777 0 0 -324.52 PRESSURE: 573100 -11619.3 -221.051 127.34 -221.051 -11592.3 -324.788 119.18 -328.891 -12922.1 GPRESSURE: 573100 831.827 -146.61 -8.2551 -301.645 952.437 -126.545 -156.327 104.505 -700.864 PRESSAVG: 573100 598.12 -93.6417 12.0102 -93.6417 585.894 33.2233 3.32346 30.1881 -1182.42 GPRESSAVG: 573100 586.362 -102.973 6.47443 -91.2942 588.991 19.1161 0.117902 34.18 -1180.06 ENERGY: 573100 6348.3852 12180.3922 5047.7188 245.1876 -113596.1850 1038.9927 0.7098 0.0000 35265.2965 -53469.5023 308.9726 -88734.7987 -53281.3518 308.3305 -12044.5767 361.1332 453295.9469 0.5320 -1.5680 SMD 573200 -12.4767 -11.563 4.35407 0 0 -327.112 PRESSURE: 573200 -11720 108.785 334.982 108.785 -12496.8 17.5984 329.595 12.9903 -13540.1 GPRESSURE: 573200 748.074 57.7631 34.3698 55.725 213.254 93.5886 109.443 114.715 -1349.01 PRESSAVG: 573200 559.397 -121.694 42.358 -121.694 526.268 68.1427 35.9997 61.8352 -1116.42 GPRESSAVG: 573200 571.737 -123.606 38.6185 -114.724 514.514 69.6345 37.3225 57.6146 -1116.6 ENERGY: 573200 6401.1855 12134.4637 5046.1240 236.5708 -113446.9269 963.5406 0.9477 0.0000 35126.1314 -53537.9633 307.7533 -88664.0947 -53348.2714 307.7353 -12585.6413 -129.2279 453393.5334 -10.2509 -10.1178 SMD 573300 -12.7741 -11.7008 4.28294 0 0 -322.239 PRESSURE: 573300 -11938.8 -111.144 83.9761 -111.144 -12225.6 2.93279 71.5725 -6.68686 -13350.7 GPRESSURE: 573300 547.991 -179.736 35.0359 -70.0378 114.017 -62.1715 81.9559 -111.122 -1205.56 PRESSAVG: 573300 661.203 -117.978 104.942 -117.978 552.346 99.8928 94.4692 93.4032 -1136.42 GPRESSAVG: 573300 648.257 -116.939 104.872 -129.009 557.34 96.1768 89.3562 99.3143 -1136.05 ENERGY: 573300 6353.5370 12192.4194 5000.7957 218.7287 -113840.7672 1236.8200 1.9431 0.0000 35300.0391 -53536.4841 309.2770 -88836.5232 -53341.4313 308.1336 -12505.0311 -181.1838 454024.6448 25.7096 23.1829 SMD 573400 -12.611 -11.7693 4.26715 0 0 -321.212 PRESSURE: 573400 -11877.5 -42.2162 595.287 -42.2162 -11531.7 -22.1889 581.625 -32.4383 -12885.9 GPRESSURE: 573400 385.84 -57.6309 511.237 -76.7432 671.426 -37.0342 399.287 -89.1871 -756.753 PRESSAVG: 573400 577.155 -87.7063 119.748 -87.7063 599.904 -85.2692 107.688 -95.7725 -1200.03 GPRESSAVG: 573400 575.017 -90.837 117.085 -87.4118 593.79 -74.6271 114.529 -98.0408 -1199.93 ENERGY: 573400 6292.0632 12127.2082 5001.1506 256.4234 -113533.8562 1097.9778 1.8815 0.0000 35195.9276 -53561.2239 308.3648 -88757.1515 -53369.9951 308.0202 -12098.3505 100.1712 453835.3901 -7.6556 -10.3739 SMD 573500 -12.4878 -11.9388 4.5433 0 0 -340.468 PRESSURE: 573500 -11785.2 -215.486 390.301 -215.486 -11795.5 200.141 376.334 187.443 -12942 GPRESSURE: 573500 528.776 -235.341 251.999 -181.904 583.707 88.0685 129.558 283.549 -707.54 PRESSAVG: 573500 529.282 -145.794 58.5451 -145.794 468.558 -97.6352 47.7333 -108.201 -995.061 GPRESSAVG: 573500 530.715 -147.083 58.4883 -138.95 478.703 -101.627 38.3768 -107.103 -991.136 ENERGY: 573500 6337.5991 12123.9180 5041.4169 227.9333 -113639.4143 1271.9874 1.6507 0.0000 35121.4209 -53513.4880 307.7120 -88634.9089 -53327.5770 307.3792 -12174.2338 134.9812 453830.7234 0.9262 6.0939 SMD 573600 -13.0108 -11.9389 4.35356 0 0 -327.355 PRESSURE: 573600 -11998.2 -274.229 352.124 -274.229 -11685.4 307.076 339.728 296.398 -13082.5 GPRESSURE: 573600 368.679 -293.719 300.467 -460.291 439.225 25.9431 129.709 91.6615 -899.841 PRESSAVG: 573600 593.844 -165.382 10.633 -165.382 527.011 -24.6156 -3.26622 -35.8439 -1049.8 GPRESSAVG: 573600 601.481 -175.158 16.1898 -160.616 514.344 -32.7114 -5.41124 -27.3276 -1047.62 ENERGY: 573600 6426.5279 12024.7075 5027.7994 245.5847 -113223.5135 1044.5042 1.6482 0.0000 34898.8563 -53553.8853 305.7621 -88452.7417 -53367.0912 307.8754 -12255.3583 -30.6458 454507.9496 23.6865 22.7357 SMD 573700 -12.5852 -12.1003 3.99781 0 0 -302.707 PRESSURE: 573700 -10873 -87.5422 -8.06301 -87.5422 -10992.6 -124.745 -24.7217 -137.892 -12779.1 GPRESSURE: 573700 1218.17 -203.402 -4.8208 -98.1332 1253.37 -266.365 27.2264 -228.898 -524.056 PRESSAVG: 573700 635.334 -152.055 12.443 -152.055 418.884 -122.056 -2.29261 -133.237 -1142.35 GPRESSAVG: 573700 636.313 -135.771 23.2017 -145.73 429.176 -114.987 -6.30655 -140.691 -1143.64 ENERGY: 573700 6333.4628 12137.9850 4955.0434 257.6103 -113659.1846 1437.0323 2.6030 0.0000 34958.5719 -53576.8760 306.2853 -88535.4479 -53392.4519 306.8910 -11548.2139 649.1592 453710.8251 -29.3773 -26.0505 SMD 573800 -12.8208 -11.9872 4.40148 0 0 -330.823 PRESSURE: 573800 -11808.1 -232.476 -141.396 -232.476 -11934 -138.584 -158.057 -155.745 -13510.1 GPRESSURE: 573800 582.759 -103.204 -30.8123 -192.752 509.072 -133.976 -111.835 -84.182 -1125.25 PRESSAVG: 573800 612.37 -150.293 -57.1086 -150.293 474.513 0.683973 -72.5502 -13.5789 -1096.54 GPRESSAVG: 573800 610.842 -135.967 -55.8461 -170.058 465.193 1.93527 -71.0924 -18.0425 -1088.15 ENERGY: 573800 6462.4631 12094.7920 4962.5309 255.6042 -113903.7087 1388.0950 2.7403 0.0000 35184.5293 -53552.9539 308.2650 -88737.4832 -53370.9418 307.5041 -12417.4025 -11.1409 453903.3795 -3.2195 -4.0390 SMD 573900 -12.9033 -11.9644 4.37859 0 0 -329.302 PRESSURE: 573900 -12304.6 67.5025 37.2761 67.5025 -11789.7 122.429 30.8135 110.809 -13173.3 GPRESSURE: 573900 297.269 119.154 11.83 -80.2195 517.469 233.712 99.9843 215.214 -1059.15 PRESSAVG: 573900 604.708 -80.2575 -61.6688 -80.2575 478.159 42.6922 -71.9272 26.9439 -1097.74 GPRESSAVG: 573900 605.666 -98.3959 -73.4586 -66.4698 485.172 43.115 -69.4553 31.3838 -1114.86 ENERGY: 573900 6330.7818 12214.5158 5059.5287 266.1332 -113618.7380 1209.0844 1.7298 0.0000 34940.0792 -53596.8852 306.1232 -88536.9644 -53412.1212 307.3160 -12422.5489 -81.4722 456204.5437 -4.9583 -8.0076 SMD 574000 -13.1467 -11.9871 4.14611 0 0 -313.219 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 574000 -11549.5 -235.611 24.6104 -235.611 -11399.4 92.8303 12.0083 88.4602 -13178.3 GPRESSURE: 574000 906.92 -160.714 198.362 -233.7 818.758 67.3983 -113.303 127.608 -868.994 PRESSAVG: 574000 664.392 -73.2275 -45.8398 -73.2275 434.413 46.5176 -54.5352 40.5688 -1154.5 GPRESSAVG: 574000 661.196 -70.737 -39.5273 -71.6279 427.777 44.0019 -51.6729 39.7201 -1153.17 TIMING: 574000 CPU: 13336.6, 0.023284/step Wall: 13336.6, 0.023284/step, 35.0941 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 574000 6362.7647 12018.0760 4969.0184 244.2062 -114028.7325 1485.9069 1.4804 0.0000 35433.7057 -53513.5742 310.4481 -88947.2799 -53328.0790 307.9631 -12042.3857 285.5611 454783.8761 -18.5634 -21.3994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 574000 WRITING COORDINATES TO DCD FILE AT STEP 574000 WRITING COORDINATES TO RESTART FILE AT STEP 574000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 574000 FINISHED WRITING RESTART VELOCITIES SMD 574100 -13.0663 -12.1378 4.40532 0 0 -331.298 PRESSURE: 574100 -11552.3 -151.76 -193.686 -151.76 -11274 150.019 -201.226 129.923 -13433.2 GPRESSURE: 574100 558.545 -232.139 30.488 -315.529 630.191 116.533 -76.1153 -17.3488 -1450.22 PRESSAVG: 574100 631.045 -18.542 -22.0405 -18.542 607.52 101.201 -34.9944 90.1926 -1189.93 GPRESSAVG: 574100 623.857 -17.7945 -20.0778 -26.7935 608.519 102.45 -31.9638 80.4303 -1186.87 ENERGY: 574100 6244.0711 12158.0960 4997.8740 251.9776 -113502.3283 1211.2699 2.1513 0.0000 35198.7837 -53438.1048 308.3899 -88636.8885 -53244.4372 308.1076 -12086.4854 -87.1603 456195.1235 16.2121 15.1676 SMD 574200 -12.9337 -12.0709 4.46297 0 0 -335.373 PRESSURE: 574200 -11738.3 -196.321 -396.785 -196.321 -11416 -6.02428 -402.834 -14.4788 -13192.7 GPRESSURE: 574200 613.986 -323.235 -153.056 -190.992 576.088 -196.655 -348.251 57.135 -1289.22 PRESSAVG: 574200 547.859 -81.7573 -134.981 -81.7573 593.911 8.97648 -145.354 -6.14762 -1215.43 GPRESSAVG: 574200 557.003 -81.81 -133.477 -76.4414 596.203 1.63784 -148.65 0.440828 -1206.27 ENERGY: 574200 6331.0335 12108.0705 5049.1420 252.2763 -113419.9900 1341.7586 1.3684 0.0000 34987.2566 -53349.0840 306.5366 -88336.3406 -53169.4843 307.2611 -12115.6566 -33.0490 456218.5557 -24.5527 -17.6873 SMD 574300 -13.3193 -11.7953 4.41413 0 0 -332.049 PRESSURE: 574300 -11970.3 101.467 -16.0713 101.467 -11919.8 299.93 -37.2975 295.841 -12963.9 GPRESSURE: 574300 433.064 -3.99191 -44.5414 96.1867 408.014 89.3928 -84.7457 152.919 -832.028 PRESSAVG: 574300 625.954 -76.3274 -26.9638 -76.3274 457.785 93.5197 -41.3022 89.7886 -1183.44 GPRESSAVG: 574300 623.522 -60.7541 -35.5226 -78.4705 460.657 96.8485 -32.1982 89.6083 -1183.28 ENERGY: 574300 6417.2289 12116.1907 5012.5364 243.7108 -113724.0425 1370.5674 3.3382 0.0000 35133.6358 -53426.8343 307.8191 -88560.4701 -53243.8464 307.6645 -12284.6646 3.0166 455143.9711 -33.2323 -33.0340 SMD 574400 -12.9655 -12.0389 4.46661 0 0 -335.765 PRESSURE: 574400 -11678 -40.4631 351.735 -40.4631 -11265.5 255.201 334.481 248.087 -13452.3 GPRESSURE: 574400 684.31 6.04465 299.571 21.0047 873.592 83.7625 302.355 -13.6633 -1078.58 PRESSAVG: 574400 578.387 93.7701 79.3638 93.7701 546.549 106.523 59.3464 100.099 -1190.75 GPRESSAVG: 574400 581.023 83.39 84.0425 89.0569 560.582 115.14 51.722 81.674 -1192.85 ENERGY: 574400 6381.1954 12238.2397 5035.9105 234.8113 -113484.8410 1307.8232 2.8737 0.0000 34930.6643 -53353.3230 306.0408 -88283.9872 -53172.0382 306.8581 -12131.9431 159.7751 454545.1560 -21.9381 -17.0800 SMD 574500 -12.9384 -12.0045 4.4127 0 0 -332.089 PRESSURE: 574500 -12012.4 173.771 -72.6139 173.771 -11775 514.477 -91.9931 505.681 -14060.1 GPRESSURE: 574500 184.462 185.363 -91.3768 73.0639 380.633 104.415 -21.315 198.934 -1763.07 PRESSAVG: 574500 635.181 -15.155 12.2523 -15.155 616.34 135.263 -6.81675 127.274 -1304.66 GPRESSAVG: 574500 638.761 -19.4116 11.6779 -5.2756 601.47 139.394 2.09125 138.629 -1305.78 ENERGY: 574500 6334.1026 12191.2898 5021.6058 250.8183 -113096.4252 972.5897 3.3589 0.0000 35075.5449 -53247.1152 307.3101 -88322.6601 -53063.0978 307.7961 -12615.8618 -399.3243 455141.8020 -17.7130 -21.8505 SMD 574600 -13.4053 -12.034 4.17543 0 0 -315.673 PRESSURE: 574600 -11597.9 -16.0068 -87.7398 -16.0068 -12155.4 349.843 -105.928 345.419 -13359.1 GPRESSURE: 574600 681.311 -5.558 -237.016 90.5335 451.843 38.5452 -43.8301 56.8998 -1084.25 PRESSAVG: 574600 670.962 -9.39069 121.53 -9.39069 617.845 146.465 103.035 142.561 -1225.77 GPRESSAVG: 574600 665.08 -2.33745 114.752 -24.6877 620.08 138.899 97.9764 146.561 -1222.61 ENERGY: 574600 6384.5256 12144.6866 5046.2793 250.0148 -113377.8283 1078.6817 2.9627 0.0000 35337.5973 -53133.0804 309.6061 -88470.6777 -52947.7481 308.2922 -12370.8192 16.2999 453903.7106 21.0127 20.8485 SMD 574700 -13.2579 -11.5878 4.29558 0 0 -324.09 PRESSURE: 574700 -11646.6 -243.566 156.931 -243.566 -11758.3 734.971 140.05 729.464 -13196.7 GPRESSURE: 574700 927.149 -42.5905 56.631 -92.3529 632.528 400.188 100.149 339.96 -1078.25 PRESSAVG: 574700 615.41 -99.8816 90.2303 -99.8816 567.766 114.806 73.6339 108.475 -1228.29 GPRESSAVG: 574700 619.815 -102.753 83.137 -77.459 563.999 98.9612 79.9848 106.006 -1231.32 ENERGY: 574700 6308.5476 12253.5500 5033.4629 240.7354 -113625.8408 1283.5792 2.3281 0.0000 35283.8522 -53219.7853 309.1352 -88503.6375 -53036.6589 309.1823 -12200.5331 160.4774 453984.2362 -15.0391 -15.8367 SMD 574800 -12.4633 -11.8382 4.77736 0 0 -357.634 PRESSURE: 574800 -11567.7 -377.617 95.4602 -377.617 -11509 350.58 74.9049 347.088 -13182.7 GPRESSURE: 574800 1109.2 -264.374 271.882 -320.351 811.221 137.458 157.695 194.33 -812.278 PRESSAVG: 574800 667.555 26.2892 2.69967 26.2892 554.51 201.885 -16.213 197.515 -1233.84 GPRESSAVG: 574800 656.26 28.9232 2.65784 12.7255 543.453 214.39 -28.4954 200.986 -1227.59 ENERGY: 574800 6425.9288 12196.8337 5036.3248 267.3183 -113546.6414 1343.1563 2.4317 0.0000 35087.0164 -53187.6313 307.4106 -88274.6477 -52999.8499 308.4126 -12086.4718 369.3806 454469.9983 -3.9239 -9.2919 SMD 574900 -12.3856 -11.5241 4.40011 0 0 -331.492 PRESSURE: 574900 -11335.6 -358.428 -419.421 -358.428 -11686.9 331.525 -434.227 331.322 -13084.2 GPRESSURE: 574900 1088.48 -4.3067 -235.928 -58.717 597.778 169.611 -8.66204 173.036 -1028.06 PRESSAVG: 574900 624.49 -33.7911 49.5305 -33.7911 546.994 216.27 31.7586 213.924 -1161.05 GPRESSAVG: 574900 632.426 -39.0477 50.4193 -37.9841 555.651 228.44 38.7683 212.473 -1171.85 ENERGY: 574900 6475.1943 12197.0571 5045.5342 241.0578 -113431.1949 1230.7835 2.6613 0.0000 35118.8753 -53120.0313 307.6897 -88238.9066 -52938.2366 308.9720 -12035.5602 219.3996 454535.5618 3.4775 5.4094 SMD 575000 -12.2434 -11.1455 4.31877 0 0 -325.91 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 575000 -11411 -110.218 298.798 -110.218 -11694.2 -21.0156 285.537 -19.6206 -13312.6 GPRESSURE: 575000 639.54 20.0497 432.169 10.6191 541.665 -108.494 379.066 -13.7895 -1446.54 PRESSAVG: 575000 669.675 -51.3142 14.6144 -51.3142 509.949 183.435 2.00191 183.813 -1168.42 GPRESSAVG: 575000 664.956 -56.4208 24.4765 -45.039 513.477 179.162 0.93333 178.669 -1161.1 TIMING: 575000 CPU: 13359.8, 0.0232599/step Wall: 13359.8, 0.0232599/step, 35.0513 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 575000 6345.3690 12182.8412 5046.8027 250.1130 -113415.6191 1352.3492 1.8210 0.0000 35050.8110 -53185.5118 307.0934 -88236.3229 -53001.3196 308.4848 -12139.2741 -88.4438 453857.0654 3.7357 5.7759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 575000 WRITING COORDINATES TO DCD FILE AT STEP 575000 WRITING COORDINATES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART VELOCITIES SMD 575100 -12.0746 -11.8756 4.09308 0 0 -310.299 PRESSURE: 575100 -11565.4 -26.1657 372.025 -26.1657 -11270 -338.463 352.437 -336.275 -13254.4 GPRESSURE: 575100 677.406 -86.1961 126.945 -67.2635 658.075 -236.213 93.9868 -122.406 -1129.02 PRESSAVG: 575100 507.38 -2.48757 87.8128 -2.48757 545.088 59.988 70.8337 62.5936 -1044.89 GPRESSAVG: 575100 509.421 -3.16716 82.9597 -9.35162 546.697 58.1904 66.888 68.3164 -1043.26 ENERGY: 575100 6257.9431 12269.6690 5020.8548 252.5069 -113376.8775 1310.0815 2.6888 0.0000 35142.3550 -53120.7785 307.8955 -88263.1335 -52933.2004 308.7984 -12029.9259 68.8194 454690.2640 2.5255 4.2860 SMD 575200 -13.0507 -12.0493 4.17851 0 0 -316.304 PRESSURE: 575200 -11746 30.6965 480.558 30.6965 -11207.2 36.3985 461.016 40.8835 -12650.1 GPRESSURE: 575200 727.483 2.45581 271.336 34.5787 1016.99 39.4005 237.142 84.753 -453.144 PRESSAVG: 575200 672.175 5.07639 127.787 5.07639 376.639 43.9343 106.262 45.8765 -1117.73 GPRESSAVG: 575200 677.863 24.0167 121.466 3.40821 379.697 34.1852 104.359 55.863 -1123.61 ENERGY: 575200 6338.8593 12242.9721 5026.4758 252.4635 -113512.1569 1450.5178 2.7135 0.0000 35050.3887 -53147.7661 307.0897 -88198.1548 -52962.2241 307.9944 -11867.7606 430.4419 454983.2766 -22.9708 -22.0150 SMD 575300 -12.7016 -12.1578 3.99439 0 0 -303.581 PRESSURE: 575300 -11595.1 -140.857 254.315 -140.857 -11762.7 340.51 237.049 346.428 -13211.5 GPRESSURE: 575300 757.033 -247.994 -67.3365 -224.441 542.59 339.541 11.7027 323.05 -923.623 PRESSAVG: 575300 625.015 11.8792 60.5173 11.8792 413.762 -19.4963 40.9574 -13.1117 -1058.87 GPRESSAVG: 575300 623.237 -7.2529 66.0251 15.6668 409.053 -17.429 46.1868 -17.7925 -1059.73 ENERGY: 575300 6405.1223 12213.2287 5070.4996 232.3048 -113333.1378 1144.3833 2.4836 0.0000 35080.9630 -53184.1525 307.3576 -88265.1155 -53002.8739 307.6089 -12189.7848 125.3333 454937.9938 -6.6991 -9.1470 SMD 575400 -12.6925 -12.3163 4.06769 0 0 -308.743 PRESSURE: 575400 -12004.4 15.1574 304.451 15.1574 -11856.3 60.3718 282.241 58.346 -13813.7 GPRESSURE: 575400 499.904 9.69014 133.572 -94.0777 269.688 51.1468 86.0274 60.096 -1495.08 PRESSAVG: 575400 742.359 23.4848 82.2967 23.4848 448.471 -66.1492 64.2191 -64.5308 -1170.94 GPRESSAVG: 575400 738.259 28.5742 86.6482 14.852 442.992 -58.5463 52.8088 -62.2383 -1171.07 ENERGY: 575400 6380.7715 12243.6759 5042.4806 255.8378 -113156.0428 886.9406 3.0116 0.0000 35224.1388 -53119.1861 308.6120 -88343.3249 -52933.7157 309.3635 -12558.1253 -241.8279 455297.5137 6.6300 3.3940 SMD 575500 -13.1211 -11.8287 4.34534 0 0 -328.103 PRESSURE: 575500 -11673.8 176.805 187.713 176.805 -12541.5 172.129 172.322 174.326 -13519.5 GPRESSURE: 575500 677.396 -121.744 50.1304 217.151 -238.309 219.051 -52.2967 267.798 -1512.42 PRESSAVG: 575500 789.015 -72.7969 196.069 -72.7969 458.11 114.248 177.531 117.741 -1235.94 GPRESSAVG: 575500 785.306 -77.21 185.745 -58.8944 463.813 112.814 189.864 114.66 -1239.33 ENERGY: 575500 6421.8806 12280.8853 5120.7540 238.2363 -113506.8691 1162.9691 2.8491 0.0000 35138.2184 -53141.0764 307.8592 -88279.2948 -52954.8926 309.4024 -12578.2740 -357.7778 455764.6887 3.7295 3.2628 SMD 575600 -12.9962 -11.7227 4.64095 0 0 -348.712 PRESSURE: 575600 -11006.3 198.978 18.0806 198.978 -11625.2 -40.6133 8.58539 -42.4523 -13082.1 GPRESSURE: 575600 1031.73 58.4515 30.3534 220.945 507.986 -84.2303 81.4806 22.6495 -867.111 PRESSAVG: 575600 702.364 -28.8887 12.5498 -28.8887 392.714 18.6442 -3.38944 20.2585 -1232.42 GPRESSAVG: 575600 705.473 -28.7304 10.4369 -26.9324 396.568 15.7837 1.3075 21.853 -1230.97 ENERGY: 575600 6367.4575 12225.2971 5029.6385 254.2724 -113321.3951 1122.4726 2.3222 0.0000 35167.4358 -53152.4989 308.1152 -88319.9347 -52971.8398 308.9616 -11904.5272 224.2009 455435.1154 -45.7791 -42.9767 SMD 575700 -12.6664 -11.7102 4.71847 0 0 -354.167 PRESSURE: 575700 -10987.1 366.438 -149.8 366.438 -11735.4 13.8071 -151.392 5.195 -13070 GPRESSURE: 575700 965.224 27.4322 -26.2775 174.689 436.54 48.4527 -31.5312 34.0817 -844.375 PRESSAVG: 575700 761.467 -12.4373 90.22 -12.4373 384.16 19.7442 85.9163 13.362 -1161.74 GPRESSAVG: 575700 757.421 -22.9155 95.4974 -2.2026 379.351 19.3566 93.1416 13.5528 -1157.61 ENERGY: 575700 6444.8815 12118.5965 5068.6786 238.3458 -113595.0218 1276.0344 2.5045 0.0000 35198.8990 -53247.0813 308.3909 -88445.9804 -53056.9887 308.6148 -11930.8149 185.7962 453995.2684 -5.3700 -6.9446 SMD 575800 -12.3569 -12.0105 4.66405 0 0 -350.456 PRESSURE: 575800 -11157.5 -65.3945 -235.936 -65.3945 -11797.1 -174.306 -239.094 -187.66 -13327.4 GPRESSURE: 575800 835.534 46.8642 -104.601 -102.455 496.969 -114.864 -126.747 57.6552 -1266.41 PRESSAVG: 575800 589.234 -100.604 -32.9955 -100.604 520.243 -38.0295 -33.1841 -48.1718 -1146.22 GPRESSAVG: 575800 598.347 -90.8196 -20.6383 -118.967 528.156 -46.8799 -43.5592 -34.0251 -1145.36 ENERGY: 575800 6419.0999 12139.2016 5076.4701 223.0016 -113423.1085 1158.6659 2.5746 0.0000 35138.5297 -53265.5652 307.8619 -88404.0949 -53082.9553 308.5997 -12094.0048 22.0295 454877.9174 -12.2474 -6.2862 SMD 575900 -12.6157 -11.8835 4.53721 0 0 -341.712 PRESSURE: 575900 -11402.9 -81.3755 -220.693 -81.3755 -12105 27.3177 -227.38 6.83166 -13532.8 GPRESSURE: 575900 704.53 -91.4975 2.28784 -176.219 -9.24376 101.284 -140.926 44.8967 -1487.49 PRESSAVG: 575900 813.149 -149.714 4.75327 -149.714 453.148 -29.9285 1.14884 -47.0237 -1226.79 GPRESSAVG: 575900 811.797 -141.328 -5.54166 -145.737 455.864 -14.1451 5.91846 -67.2989 -1230.22 ENERGY: 575900 6363.4960 12134.3635 5062.0222 236.4044 -113237.0792 1039.0945 3.8204 0.0000 35139.4241 -53258.4539 307.8698 -88397.8781 -53078.3799 309.2394 -12346.8761 -264.0666 455219.0812 13.1676 12.4809 SMD 576000 -12.9854 -11.9248 4.34673 0 0 -328.548 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 576000 -11506.8 -277.035 -187.931 -277.035 -10810.4 -290.536 -195.07 -302.438 -13045.1 GPRESSURE: 576000 799.536 -247.692 -77.962 -203.013 1439.6 -170.756 -66.3447 -45.3167 -847.041 PRESSAVG: 576000 796.459 -94.6627 -79.275 -94.6627 549.389 -36.3315 -87.251 -53.1874 -1317.33 GPRESSAVG: 576000 803.118 -91.6492 -77.342 -91.7801 539.929 -35.8975 -90.1433 -52.9176 -1315.07 TIMING: 576000 CPU: 13383.2, 0.0233381/step Wall: 13383.2, 0.0233381/step, 35.1628 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 576000 6368.2116 12238.0923 5090.0083 255.3790 -113849.7943 1609.6665 2.9688 0.0000 35031.1235 -53254.3443 306.9209 -88285.4678 -53067.9453 307.9283 -11787.4511 464.0329 454055.4046 9.5067 9.3256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 576000 WRITING COORDINATES TO DCD FILE AT STEP 576000 WRITING COORDINATES TO RESTART FILE AT STEP 576000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 576000 FINISHED WRITING RESTART VELOCITIES SMD 576100 -13.2254 -12.3669 4.37729 0 0 -330.74 PRESSURE: 576100 -11269.1 -163.997 -5.59989 -163.997 -11924.8 -56.9582 -11.5811 -62.4839 -13406.7 GPRESSURE: 576100 828.201 17.1447 -16.7039 22.6444 495.111 -66.2954 150.399 23.6087 -1325.44 PRESSAVG: 576100 633.088 -13.493 -71.4631 -13.493 547.336 -96.848 -79.9288 -103.371 -1231.46 GPRESSAVG: 576100 626.76 -18.729 -77.0086 -10.364 544.74 -98.3707 -74.7803 -93.5679 -1231.57 ENERGY: 576100 6373.9696 12252.6366 5067.5566 257.8664 -113536.2629 1124.3290 1.9300 0.0000 35246.0663 -53211.9085 308.8041 -88457.9748 -53023.7459 309.0974 -12200.1820 -0.7094 455642.1229 -17.0102 -20.0219 SMD 576200 -13.1241 -12.1682 3.85738 0 0 -294.687 PRESSURE: 576200 -11306.7 103.635 -49.3015 103.635 -11710 -155.694 -61.7646 -170.585 -12873.5 GPRESSURE: 576200 807.238 187.973 -0.548508 -20.1483 612.987 -30.1001 -44.0464 -355.945 -980.548 PRESSAVG: 576200 853.339 -74.3272 -19.511 -74.3272 435.761 -77.5567 -26.0786 -92.6872 -1246.26 GPRESSAVG: 576200 844.786 -71.7854 -23.4347 -83.925 442.028 -82.9504 -32.9506 -101.1 -1248.58 ENERGY: 576200 6391.4078 12205.7988 5106.5435 241.9510 -113484.7110 1176.6159 3.0791 0.0000 35063.6846 -53295.6305 307.2062 -88359.3150 -53107.5175 308.3312 -11963.3650 146.5587 454629.2704 14.2812 12.7445 LDB: ============= START OF LOAD BALANCING ============== 13432.3 LDB: ============== END OF LOAD BALANCING =============== 13432.3 SMD 576300 -12.8649 -12.3107 3.66584 0 0 -281.449 PRESSURE: 576300 -11852.1 77.9221 336.681 77.9221 -11722.9 -232.229 320.823 -243.564 -13126.1 GPRESSURE: 576300 550.433 -197.441 135.512 113.659 481.962 -188.917 277.417 -68.8599 -1206.22 PRESSAVG: 576300 616.853 -34.7651 -0.910914 -34.7651 568.739 -31.1541 -15.9832 -43.5085 -1191.2 GPRESSAVG: 576300 626.83 -47.218 4.85272 -24.6458 567.637 -23.091 -9.50154 -47.8581 -1193.26 ENERGY: 576300 6331.1650 12169.1955 5002.1695 257.7942 -113552.9957 984.7832 3.1612 0.0000 35438.9106 -53365.8165 310.4937 -88804.7271 -53176.7946 309.0491 -12233.6966 -57.9402 454946.5212 -1.8708 0.4007 LDB: ============= START OF LOAD BALANCING ============== 13434.6 LDB: TIME 13434.6 LOAD: AVG 1.54029 MAX 1.59727 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25828 LDB: TIME 13434.6 LOAD: AVG 1.54029 MAX 1.59727 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25828 LDB: ============== END OF LOAD BALANCING =============== 13434.6 SMD 576400 -12.3296 -11.869 3.8376 0 0 -293.452 PRESSURE: 576400 -11835.6 -110.171 -124.63 -110.171 -11553.9 57.3557 -127.821 46.4505 -13650.7 GPRESSURE: 576400 -32.7345 15.5626 -189.388 6.53762 262.783 -49.2725 -244.782 191.349 -1419.65 PRESSAVG: 576400 623.847 -34.7527 112.058 -34.7527 654.152 -113.071 101.143 -123.924 -1191.55 GPRESSAVG: 576400 628.181 -22.081 124.397 -46.0208 647.282 -122.017 86.0653 -106.707 -1183.41 ENERGY: 576400 6390.3182 12108.2292 5023.5783 246.7191 -113199.9817 854.2871 1.9110 0.0000 35197.7170 -53377.2219 308.3805 -88574.9389 -53194.4046 308.1408 -12346.7608 -396.5352 456671.5673 28.8165 30.6829 SMD 576500 -12.1404 -11.716 3.69342 0 0 -283.504 PRESSURE: 576500 -11819.7 -394.576 -248.083 -394.576 -12035.8 355.46 -263.401 345.003 -13961.6 GPRESSURE: 576500 392.481 -548.373 -258.806 -415.81 235.259 337.173 -211.813 266.078 -1481.79 PRESSAVG: 576500 761.64 -57.7333 78.6175 -57.7333 519.64 12.3481 66.693 -2.35622 -1245.41 GPRESSAVG: 576500 761.296 -50.1983 65.5256 -57.2618 530.359 16.9047 77.8503 -16.9914 -1252.79 ENERGY: 576500 6464.6722 12166.2756 4970.4922 248.9148 -113616.3826 1273.5196 3.2298 0.0000 35089.3016 -53399.9766 307.4306 -88489.2782 -53220.8793 307.9948 -12605.7183 -284.6819 455780.6872 11.9549 12.9542 SMD 576600 -12.4188 -11.8258 4.09405 0 0 -311.408 PRESSURE: 576600 -11547.6 -122.874 -38.3943 -122.874 -11851.9 84.6297 -47.1532 79.4993 -13577 GPRESSURE: 576600 740.799 -234.543 -91.9016 -164.696 609.062 7.82855 105.846 145.284 -1159.23 PRESSAVG: 576600 601.351 -87.6933 72.9961 -87.6933 488.64 40.5332 63.877 33.791 -1104.87 GPRESSAVG: 576600 598.998 -99.4822 82.2927 -85.2808 480.035 42.0082 62.2716 37.0858 -1104.76 ENERGY: 576600 6469.7661 12262.0390 5032.3571 235.8884 -113551.0428 1252.6504 1.9085 0.0000 34913.4589 -53382.9744 305.8900 -88296.4333 -53206.9995 307.7673 -12325.5082 63.5442 456090.5815 -4.9583 -8.5762 SMD 576700 -12.6976 -12.1214 4.40227 0 0 -332.892 PRESSURE: 576700 -11866 -115.05 273.662 -115.05 -11960.9 -153.88 271.541 -159.167 -13814.9 GPRESSURE: 576700 355.815 -43.0404 91.6655 -96.3271 344.155 -40.3181 54.1152 -75.2884 -1600.59 PRESSAVG: 576700 707.058 3.23752 46.8276 3.23752 517.003 -41.0845 41.3933 -44.5561 -1257.82 GPRESSAVG: 576700 699.528 10.6264 43.3288 -0.946293 523.986 -44.7272 30.8401 -35.5318 -1259.13 ENERGY: 576700 6479.7764 12209.5207 4952.6390 248.7413 -113369.6668 1114.3526 2.0310 0.0000 34958.0574 -53404.5485 306.2808 -88362.6059 -53221.9817 307.8412 -12547.2813 -300.2062 456234.9687 -11.2530 -11.8725 SMD 576800 -12.7296 -12.1835 4.2625 0 0 -323.251 PRESSURE: 576800 -11147.9 214.122 209.431 214.122 -11208.3 140.543 199.087 132.255 -13158 GPRESSURE: 576800 966.409 190.503 150.644 110.401 891.69 289.103 151.357 92.9632 -743.348 PRESSAVG: 576800 755.775 -13.5802 56.3117 -13.5802 440.915 3.89421 50.4891 -3.3716 -1259.14 GPRESSAVG: 576800 759.113 -21.816 51.9971 -4.70627 431.201 6.15251 57.9127 -6.80139 -1255.73 ENERGY: 576800 6429.8634 12253.1731 5004.0092 240.1205 -113472.2743 1216.3964 2.4321 0.0000 34975.9156 -53350.3639 306.4372 -88326.2796 -53165.4561 307.7458 -11838.0431 371.5838 455027.8373 -20.8160 -21.8046 SMD 576900 -12.8342 -12.1524 4.10389 0 0 -312.301 PRESSURE: 576900 -11671.9 -183.193 516.447 -183.193 -11533.3 -183.093 507.459 -178.499 -14117.1 GPRESSURE: 576900 451.243 -197.334 363.09 -212.34 359.63 -128.297 190.763 -64.5877 -1853.77 PRESSAVG: 576900 694.728 41.7708 157.948 41.7708 443.861 8.85845 150.163 2.16452 -1211.95 GPRESSAVG: 576900 697.488 37.1089 161.081 35.2466 444.901 5.38139 151.299 -2.42797 -1212.17 ENERGY: 576900 6421.4501 12206.6414 5043.1195 238.8396 -113435.4185 1145.6543 2.0846 0.0000 35050.2463 -53327.3826 307.0885 -88377.6289 -53143.7181 308.4696 -12440.7749 -347.6322 456520.2126 -24.4551 -23.2586 SMD 577000 -12.742 -12.166 4.15365 0 0 -315.827 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 577000 -11693.7 33.1606 45.1719 33.1606 -11393.9 -68.4035 35.8702 -60.7195 -13157.3 GPRESSURE: 577000 666.733 12.1331 28.6131 125.479 1056.48 -207.892 -64.0738 215.116 -947.04 PRESSAVG: 577000 798.27 -24.959 161.663 -24.959 507.185 -99.6411 151.162 -91.6183 -1367.22 GPRESSAVG: 577000 791.838 -18.2199 169.748 -13.9895 501.999 -103.945 144.527 -81.7736 -1357.83 TIMING: 577000 CPU: 13406.6, 0.0233955/step Wall: 13406.6, 0.0233955/step, 35.2428 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 577000 6349.6031 12401.8785 5016.0791 249.9985 -113856.7498 1446.8346 1.5989 0.0000 35048.2108 -53342.5463 307.0706 -88390.7570 -53158.4171 308.5234 -12081.6088 258.7238 455134.7658 -20.5895 -21.3322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 577000 WRITING COORDINATES TO DCD FILE AT STEP 577000 WRITING COORDINATES TO RESTART FILE AT STEP 577000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 577000 FINISHED WRITING RESTART VELOCITIES SMD 577100 -12.6506 -11.9212 4.40531 0 0 -333.382 PRESSURE: 577100 -10953.1 51.9651 208.785 51.9651 -11831 -310.616 199.993 -304.933 -13230.2 GPRESSURE: 577100 1359.98 -72.5445 22.4429 -171.402 738.704 -227.994 25.9968 -221.146 -808.277 PRESSAVG: 577100 796.191 -91.7448 69.4774 -91.7448 487.438 -57.4958 61.4193 -48.9756 -1221.29 GPRESSAVG: 577100 804.85 -90.3327 73.7897 -96.0208 490.309 -54.5804 63.8091 -53.4403 -1223.67 ENERGY: 577100 6365.5696 12171.4687 5056.1817 254.9696 -113347.7649 1214.8923 1.7704 0.0000 34926.1621 -53356.7505 306.0013 -88282.9126 -53181.9971 307.4290 -12004.7537 430.1353 455257.2986 20.7788 23.8292 SMD 577200 -12.5383 -12.119 4.13425 0 0 -314.618 PRESSURE: 577200 -11814.6 -298.898 426.793 -298.898 -12289.4 -278.126 421.308 -281.099 -13048 GPRESSURE: 577200 573.356 -344.676 433.523 -228.494 329.955 23.9173 335.754 -194.419 -759.355 PRESSAVG: 577200 855.478 -113.24 68.9671 -113.24 335.59 -156.639 62.2355 -157.162 -1193.35 GPRESSAVG: 577200 848.557 -113.086 60.5954 -111 333.865 -154.825 60.7359 -163.078 -1195.34 ENERGY: 577200 6347.3996 12194.5011 5030.3824 252.3887 -113861.8303 1530.1088 1.3879 0.0000 35209.5999 -53296.0619 308.4846 -88505.6618 -53112.9053 308.3381 -12383.9977 47.9855 455444.6619 -0.7602 -4.3059 SMD 577300 -12.5197 -12.2577 4.28921 0 0 -325.454 PRESSURE: 577300 -10728.2 -463.662 182.35 -463.662 -11439.4 -293.431 178.877 -292.602 -12909.9 GPRESSURE: 577300 1487.53 -296.646 216.562 -298.425 1055.88 -152.955 132.319 -207.302 -788.228 PRESSAVG: 577300 817.664 -121.008 93.7943 -121.008 378.878 -35.9005 93.2804 -37.7723 -1162.69 GPRESSAVG: 577300 818.752 -118.663 86.1334 -118.656 375.239 -42.0506 106.048 -29.4826 -1168.43 ENERGY: 577300 6259.0525 12105.8696 5039.3431 247.7503 -113531.9471 1414.7468 1.6024 0.0000 35140.6118 -53322.9705 307.8802 -88463.5823 -53127.3512 307.4687 -11692.4986 585.0578 455887.5990 11.2824 8.5195 SMD 577400 -12.619 -12.2777 4.7256 0 0 -355.843 PRESSURE: 577400 -11322.7 -405.157 -41.3331 -405.157 -11639.1 -232.485 -55.2129 -223.665 -13114 GPRESSURE: 577400 602.203 -171.449 72.7075 -148.937 382.128 -130.37 32.2411 -95.6717 -1109.96 PRESSAVG: 577400 730.578 -114.994 -11.5034 -114.994 451.337 -150.313 -20.6696 -145.664 -1141.26 GPRESSAVG: 577400 734.702 -121.598 3.61888 -123.067 454.677 -134.762 -31.6918 -148.054 -1140.03 ENERGY: 577400 6319.8992 12218.2949 5043.4172 256.2685 -113348.3791 1078.0501 1.5207 0.0000 35123.0149 -53307.9135 307.7260 -88430.9284 -53122.2340 307.7281 -12025.2568 -41.8771 455648.4409 13.5507 16.4508 SMD 577500 -12.5524 -12.3838 4.80657 0 0 -361.539 PRESSURE: 577500 -11092.1 -304.35 44.2146 -304.35 -11190.2 -134.717 32.0205 -127.566 -13474.9 GPRESSURE: 577500 949.695 -254.058 -103.849 -308.269 1113.71 -81.5586 -72.7512 42.8425 -1124.1 PRESSAVG: 577500 711.756 -174.265 66.6217 -174.265 462.687 -70.7193 54.0071 -61.485 -1175.43 GPRESSAVG: 577500 708.077 -162.987 65.9784 -178.387 476.484 -79.699 51.6472 -61.8397 -1170.67 ENERGY: 577500 6334.3779 12292.5260 4998.7404 244.4183 -113730.4148 1437.8158 1.4155 0.0000 35085.4320 -53335.6888 307.3967 -88421.1208 -53141.7550 308.1666 -11919.0763 313.0993 454839.7677 -0.3291 4.6310 SMD 577600 -12.7455 -12.4767 4.50138 0 0 -340.404 PRESSURE: 577600 -11494.2 -328.508 -41.2578 -328.508 -11999.5 -31.4583 -48.6836 -26.9484 -13570.5 GPRESSURE: 577600 644.028 -222.525 -152.437 -108.788 509.629 -103.857 -65.9853 -24.6942 -1243.75 PRESSAVG: 577600 870.318 -79.4322 40.1793 -79.4322 534.97 -62.6357 31.1048 -55.7245 -1327.86 GPRESSAVG: 577600 869.358 -86.4619 32.6888 -72.9169 527.335 -63.1951 35.2825 -54.8339 -1335.19 ENERGY: 577600 6357.7218 12108.4432 5015.9940 263.7734 -113520.0348 1307.0532 1.9130 0.0000 35173.3794 -53291.7566 308.1673 -88465.1360 -53106.4155 308.1618 -12354.7564 -30.0301 455534.0785 25.8106 20.5022 SMD 577700 -12.6838 -12.4628 4.47637 0 0 -338.736 PRESSURE: 577700 -11315.7 -107.336 -333.519 -107.336 -11405.6 66.2162 -338.761 70.1972 -13421 GPRESSURE: 577700 853.021 -53.7571 -310.849 -201.494 832.059 -39.8597 -113.629 -156.047 -1295.84 PRESSAVG: 577700 714.682 -52.1934 -20.7172 -52.1934 506.565 -121.053 -28.1331 -118.435 -1263.22 GPRESSAVG: 577700 721.781 -62.8262 -15.0828 -55.0928 497.017 -120.214 -24.401 -123.165 -1258.19 ENERGY: 577700 6347.6327 12179.4837 5021.4776 236.5928 -113338.1701 1120.7396 1.3494 0.0000 35162.2452 -53268.6491 308.0697 -88430.8943 -53082.4651 308.3041 -12047.4257 129.7464 456369.5071 -13.9901 -13.1314 SMD 577800 -12.7196 -12.5748 4.19892 0 0 -319.528 PRESSURE: 577800 -11805.5 155.8 -21.8515 155.8 -11601.9 -239.652 -24.4693 -244.593 -13673.7 GPRESSURE: 577800 278.938 146.359 -51.399 268.213 633.506 -218.266 161.412 -244.516 -1354.64 PRESSAVG: 577800 706.217 29.0952 -30.024 29.0952 560.788 -171.031 -34.2281 -170.466 -1297.69 GPRESSAVG: 577800 698.885 41.8882 -35.6687 35.6828 556.456 -167.254 -32.3354 -153.549 -1288.51 ENERGY: 577800 6410.6292 12185.3029 5024.5375 248.3885 -113661.9614 1232.3394 1.5089 0.0000 35281.9811 -53277.2740 309.1188 -88559.2551 -53090.2039 308.1840 -12360.3947 -147.3975 455946.3649 -10.2282 -11.0568 SMD 577900 -12.9489 -12.4508 4.21311 0 0 -320.583 PRESSURE: 577900 -11751.4 123.989 172.705 123.989 -11895.6 -118.046 174.225 -123.782 -13955.9 GPRESSURE: 577900 299.885 38.1632 92.2928 142.025 243.144 -11.8704 177.832 -131.966 -1878.57 PRESSAVG: 577900 802.187 84.2195 -67.0794 84.2195 500.674 -38.1959 -67.0714 -43.3342 -1221.61 GPRESSAVG: 577900 797.446 74.0615 -61.0565 84.0664 506.202 -45.1694 -71.8181 -60.8368 -1228.61 ENERGY: 577900 6402.2039 12174.7458 5060.7755 243.0037 -113261.3506 963.8687 1.3843 0.0000 35068.9831 -53346.3856 307.2526 -88415.3687 -53164.8486 307.9677 -12534.2925 -445.1804 455555.8241 27.0844 25.0139 SMD 578000 -13.035 -11.9605 4.13581 0 0 -315.282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 578000 -11450.3 67.6252 132.92 67.6252 -10994.9 -255.854 140.848 -253.923 -13433.2 GPRESSURE: 578000 994.795 -29.4931 36.9394 -87.3444 954.929 -103.689 68.7814 -56.3284 -1270.96 PRESSAVG: 578000 729.855 -32.1635 90.093 -32.1635 441.046 -61.3277 94.011 -64.9562 -1205 GPRESSAVG: 578000 742.046 -25.4396 80.6178 -37.3079 442.16 -51.5039 92.8615 -57.5845 -1203.19 TIMING: 578000 CPU: 13430, 0.0234076/step Wall: 13430, 0.0234076/step, 35.2544 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 578000 6289.6926 12218.8997 5041.2297 238.5753 -113632.6497 1424.3648 1.7709 0.0000 35171.0947 -53247.0220 308.1473 -88418.1167 -53060.5481 307.8077 -11959.4623 226.2562 454227.3741 -11.3680 -6.3263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 578000 WRITING COORDINATES TO DCD FILE AT STEP 578000 WRITING COORDINATES TO RESTART FILE AT STEP 578000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 578000 FINISHED WRITING RESTART VELOCITIES SMD 578100 -12.7848 -12.0269 4.2769 0 0 -325.155 PRESSURE: 578100 -11584 484.761 7.5175 484.761 -11189.2 19.4815 16.7214 32.2948 -13856.6 GPRESSURE: 578100 435.894 255.536 -61.2973 286.493 607.971 -101.883 152.386 28.0785 -1586.62 PRESSAVG: 578100 836.079 96.1138 50.4805 96.1138 524.475 21.6401 60.2057 30.177 -1347.11 GPRESSAVG: 578100 831.385 100.323 50.7764 103.906 525.505 7.68148 65.1471 20.662 -1351.34 ENERGY: 578100 6352.4564 12072.4931 5033.9138 229.9052 -113607.3376 1252.1678 1.1282 0.0000 35365.1289 -53300.1442 309.8473 -88665.2731 -53116.6355 308.0144 -12209.9255 -180.9199 455527.3381 4.4821 1.8492 SMD 578200 -12.5772 -11.7752 4.38638 0 0 -332.831 PRESSURE: 578200 -11826 37.078 -55.9633 37.078 -10841.9 -19.4823 -57.352 -3.84983 -14251.7 GPRESSURE: 578200 525.555 -89.6919 -141.127 102.74 805.943 101.678 -96.4465 -64.8769 -1825.07 PRESSAVG: 578200 763.381 47.6779 -6.22393 47.6779 581.746 -132.81 -0.652112 -118.463 -1351.45 GPRESSAVG: 578200 766.127 36.6349 1.10623 47.1077 587.051 -129.245 -12.3062 -106.146 -1345.61 ENERGY: 578200 6279.7550 12426.7435 5034.3324 234.1549 -113523.4412 1313.3150 2.0818 0.0000 35019.2278 -53213.8308 306.8167 -88233.0587 -53034.1291 309.0327 -12306.5576 -164.5227 456940.8525 -2.1072 2.5220 SMD 578300 -12.6577 -12.2965 4.19163 0 0 -319.37 PRESSURE: 578300 -11108.2 98.9666 -65.6676 98.9666 -11540.2 -659.367 -68.2139 -648.906 -13767.4 GPRESSURE: 578300 1274.83 -9.90188 57.3585 36.3579 718.032 -231.485 -79.3309 -385.095 -1500.92 PRESSAVG: 578300 784.236 98.5015 -27.1377 98.5015 580.265 -67.6669 -30.2827 -53.7823 -1388.98 GPRESSAVG: 578300 782.026 112.436 -35.3304 89.9365 592.359 -60.6059 -22.7313 -61.6426 -1395.86 ENERGY: 578300 6426.2239 12170.4618 5023.7030 246.6405 -113701.9588 1480.3162 1.4129 0.0000 35236.1046 -53117.0959 308.7168 -88353.2005 -52926.7436 308.9534 -12138.5906 163.9803 456509.6868 -8.1610 -7.1590 SMD 578400 -12.5235 -12.3015 4.28062 0 0 -325.621 PRESSURE: 578400 -11451.8 -147.157 133.39 -147.157 -11852.2 -303.236 137.221 -307.204 -13470.6 GPRESSURE: 578400 857.807 -90.3385 175.194 -69.6006 455.729 89.3504 129.032 -70.1492 -1140.9 PRESSAVG: 578400 747.7 29.3831 -20.7514 29.3831 663.946 -145.165 -20.7904 -144.244 -1416.49 GPRESSAVG: 578400 749.546 26.2418 -11.9899 29.6277 647.064 -142.538 -21.7767 -145.57 -1412.18 ENERGY: 578400 6430.3251 12276.6233 5094.0149 244.6182 -113492.6525 1324.1049 0.4672 0.0000 34945.8744 -53176.6246 306.1740 -88122.4991 -52996.4149 308.7601 -12258.2212 57.5458 457030.1977 -1.6162 -5.1898 SMD 578500 -12.8211 -12.4468 4.48828 0 0 -340.119 PRESSURE: 578500 -11311.2 18.5197 74.1606 18.5197 -12204.1 -774.375 76.0773 -780.133 -13843.7 GPRESSURE: 578500 712.674 78.991 111.545 241.245 233.082 -357.328 130.975 -598.314 -1610.46 PRESSAVG: 578500 730.297 81.0341 -40.0823 81.0341 514.018 -163.726 -38.381 -166.348 -1282 GPRESSAVG: 578500 723.919 67.4844 -49.9141 84.5516 517.939 -170.151 -34.0825 -177.066 -1283.7 ENERGY: 578500 6349.4674 12246.8625 4999.0219 245.9523 -113612.5013 1355.3252 1.3309 0.0000 35220.0771 -53194.4639 308.5764 -88414.5410 -53012.9692 308.9383 -12452.9851 -221.5665 456038.6949 -12.5630 -13.9465 SMD 578600 -13.3953 -12.4031 4.21097 0 0 -320.921 PRESSURE: 578600 -11342.8 -7.36819 -19.8019 -7.36819 -11961.4 -124.745 -16.7367 -134.709 -13199.4 GPRESSURE: 578600 651.518 -12.748 78.9597 153.452 321.44 60.2974 -81.7186 -34.2222 -1406.82 PRESSAVG: 578600 643.416 0.73526 49.2977 0.73526 487.106 -12.6416 52.971 -22.4238 -1104.42 GPRESSAVG: 578600 641.148 6.71679 57.9896 1.5544 491.038 -9.51067 55.6724 -12.0387 -1109.83 ENERGY: 578600 6377.9313 12286.7370 5055.7763 251.9746 -113329.2629 1203.4364 1.5123 0.0000 34925.5422 -53226.3529 305.9959 -88151.8951 -53041.9425 308.9431 -12167.8646 -144.6203 456152.1926 8.7016 7.4512 SMD 578700 -12.9164 -12.5254 4.562 0 0 -345.38 PRESSURE: 578700 -11740.3 -291.811 226.983 -291.811 -12136 -274.598 233.392 -288.347 -13134.2 GPRESSURE: 578700 577.551 -187.285 -96.4065 -35.0924 -106.035 -166.707 94.5916 -95.6036 -1233.57 PRESSAVG: 578700 671.467 -145.588 30.7051 -145.588 549.736 35.6883 36.9612 23.711 -1155.65 GPRESSAVG: 578700 684.22 -139.475 19.7849 -141.271 541.155 30.192 29.5137 21.8433 -1161.86 ENERGY: 578700 6361.4516 12089.7771 5041.1835 252.8345 -113333.5749 964.7129 1.8645 0.0000 35400.5628 -53221.1880 310.1577 -88621.7508 -53027.1751 309.3080 -12336.8540 -254.0185 455761.7654 21.8522 21.1708 SMD 578800 -12.852 -11.9326 4.35707 0 0 -331.211 PRESSURE: 578800 -11821.6 -43.3011 204.905 -43.3011 -10960.7 -396.146 212.614 -407.075 -13158.4 GPRESSURE: 578800 733.452 5.1791 155.422 48.0245 840.636 -114.965 130.727 -261.012 -991.067 PRESSAVG: 578800 618.407 -124.977 17.3805 -124.977 474.486 -83.9474 23.4003 -94.4785 -1083.04 GPRESSAVG: 578800 618.152 -132.81 21.3165 -120.8 472.681 -71.1148 20.7089 -92.2216 -1074.63 ENERGY: 578800 6349.9684 12163.6475 5080.6420 252.6693 -113836.5231 1577.5547 0.8298 0.0000 35260.5195 -53150.6919 308.9307 -88411.2114 -52963.4372 309.2803 -11980.2448 194.3403 455409.5877 3.2852 5.4008 SMD 578900 -12.6001 -11.6435 4.52895 0 0 -343.223 PRESSURE: 578900 -12031.2 -48.8069 205.404 -48.8069 -11533.1 -17.5782 204.166 -19.9126 -12684.2 GPRESSURE: 578900 356.857 -114.744 102.394 179.899 748.684 0.0505022 231.365 15.2897 -780.104 PRESSAVG: 578900 613.211 65.4871 111.711 65.4871 365.968 -73.193 114.972 -80.3732 -1038.37 GPRESSAVG: 578900 609.961 66.9553 119.936 55.04 371.903 -85.4951 120.025 -87.2063 -1038.79 ENERGY: 578900 6356.4790 12233.5300 5012.7116 234.5819 -113314.8413 1099.2945 1.5017 0.0000 35191.0214 -53185.7212 308.3218 -88376.7426 -53001.5288 308.6863 -12082.8355 108.4792 456125.0117 -19.7292 -18.9768 SMD 579000 -12.5082 -11.9116 4.5254 0 0 -343.046 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 579000 -11768.4 -31.9477 288.964 -31.9477 -12109.4 -106.853 281.377 -111.241 -13228.8 GPRESSURE: 579000 677.26 -45.712 247.329 -9.85554 531.022 -42.1614 172.316 90.851 -1091.89 PRESSAVG: 579000 742.959 -58.6027 112.812 -58.6027 462.533 11.0464 108.589 9.36331 -1233.6 GPRESSAVG: 579000 731.766 -55.94 101.473 -57.6354 469.86 15.2629 116.905 10.3616 -1234.52 TIMING: 579000 CPU: 13453.3, 0.0233809/step Wall: 13453.3, 0.0233809/step, 35.2077 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 579000 6307.7021 12130.2170 5009.3914 243.4276 -113697.1725 1509.7223 0.7268 0.0000 35246.7464 -53249.2390 308.8101 -88495.9855 -53061.0536 308.7060 -12368.9044 38.7970 455684.0973 -9.3693 -10.9660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 579000 WRITING COORDINATES TO DCD FILE AT STEP 579000 WRITING COORDINATES TO RESTART FILE AT STEP 579000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 579000 FINISHED WRITING RESTART VELOCITIES SMD 579100 -12.7377 -12.1616 4.63089 0 0 -350.444 PRESSURE: 579100 -11963.7 10.7025 146.075 10.7025 -11973.9 166.28 138.311 161.003 -12977.3 GPRESSURE: 579100 341.583 -43.597 69.7515 158.29 -13.2987 94.8923 59.1667 122.168 -1147.62 PRESSAVG: 579100 609.846 -124.667 146.84 -124.667 335.132 -3.83984 140.642 -9.76566 -930.792 GPRESSAVG: 579100 618.803 -128.534 149.964 -113.512 329.51 -7.82968 133.057 6.41316 -935.941 ENERGY: 579100 6306.3178 12362.3154 5032.5724 244.9377 -113428.6540 1190.1965 1.6491 0.0000 35099.3907 -53191.2745 307.5190 -88290.6652 -53003.9313 308.4189 -12304.9343 -273.1123 457207.6985 4.7287 4.1244 SMD 579200 -12.8539 -11.9082 4.76507 0 0 -359.837 PRESSURE: 579200 -11519.6 23.5643 319.939 23.5643 -11622.2 -349.059 312.608 -356.97 -13182.5 GPRESSURE: 579200 667.177 -25.9792 239.436 -227.915 240.733 102 234.865 -158.536 -1100.01 PRESSAVG: 579200 694.126 -43.1233 66.9803 -43.1233 417.744 68.7251 61.4573 58.9516 -1123.84 GPRESSAVG: 579200 695.447 -41.2711 61.9166 -51.6471 411.937 72.811 58.7021 40.9089 -1119.21 ENERGY: 579200 6313.0325 12417.1944 4949.7959 244.5953 -113426.2931 1222.2948 1.8910 0.0000 35133.6505 -53143.8387 307.8192 -88277.4892 -52957.1172 308.4297 -12108.1047 -64.0328 457452.6920 -3.9913 -3.9414 SMD 579300 -12.7413 -11.7286 4.75177 0 0 -358.982 PRESSURE: 579300 -11408 -79.6103 37.3244 -79.6103 -11805.7 -233.312 32.9735 -250.539 -12932.3 GPRESSURE: 579300 725.913 -65.711 -61.4889 39.921 457.498 121.511 74.4042 -233.704 -976.534 PRESSAVG: 579300 619.449 -83.2119 60.467 -83.2119 456.112 12.1467 55.2002 -0.364696 -1111.76 GPRESSAVG: 579300 610.709 -85.1352 72.76 -77.713 453.895 13.6094 61.9974 2.03882 -1112.56 ENERGY: 579300 6312.6271 12297.7237 4999.0823 262.1855 -113543.2606 1360.8124 2.2165 0.0000 35196.9224 -53111.6907 308.3735 -88308.6131 -52921.0437 308.7422 -12048.6535 68.9593 456317.0851 -12.0653 -15.9862 SMD 579400 -12.6874 -11.9307 4.71468 0 0 -356.475 PRESSURE: 579400 -11017.1 -348.197 -167.268 -348.197 -10775.1 415.882 -166.893 410.313 -12103.2 GPRESSURE: 579400 1029.67 -207.427 -106.206 -287.644 1022.6 104.473 50.5794 213.587 -345.801 PRESSAVG: 579400 634.74 -170.895 138.718 -170.895 559.623 7.95372 136.534 -4.12154 -1159.52 GPRESSAVG: 579400 634.306 -156.481 130.813 -175.421 568.687 2.94503 137.998 -6.88641 -1158.44 ENERGY: 579400 6439.0715 12131.7900 5049.7058 252.2868 -113353.1752 1340.6956 2.6706 0.0000 34978.3580 -53158.5969 306.4586 -88136.9549 -52978.8846 308.1045 -11298.4517 568.8223 455908.6865 11.6140 14.8517 SMD 579500 -12.7293 -12.0588 4.28357 0 0 -326.591 PRESSURE: 579500 -11250.6 -545.497 382.907 -545.497 -12031.2 219.525 374.543 217.764 -12983.8 GPRESSURE: 579500 766.537 -357.737 95.9319 -354.054 373.057 139.053 181.674 234.913 -904.605 PRESSAVG: 579500 650.954 -168.346 51.3704 -168.346 502.628 -10.5354 47.6684 -14.9299 -1104.75 GPRESSAVG: 579500 649.724 -158.995 50.0868 -176.011 508.724 -13.9461 44.4067 -12.6011 -1095.11 ENERGY: 579500 6362.1131 12313.4179 5021.3819 238.2647 -113659.3862 1252.4026 1.8078 0.0000 35250.5912 -53219.4069 308.8438 -88469.9981 -53033.1188 309.1798 -12088.5549 78.3298 456078.1741 16.2782 21.1136 SMD 579600 -12.8414 -12.5687 4.4876 0 0 -340.836 PRESSURE: 579600 -11399.3 -496.187 -383.044 -496.187 -12372.4 -245.087 -397.662 -250.573 -13757.5 GPRESSURE: 579600 585.983 -2.82816 -192.279 -257.27 61.3324 -246.506 -523.622 -263.172 -1648.22 PRESSAVG: 579600 670.638 -130.604 -23.7631 -130.604 531.517 101.139 -36.0379 100.445 -1217.66 GPRESSAVG: 579600 679.411 -151.302 -13.2943 -114.16 526.77 103.511 -43.4466 94.7499 -1220.84 ENERGY: 579600 6522.3363 12207.4159 5013.0852 243.5385 -113438.8488 1138.7637 2.2419 0.0000 35146.9642 -53164.5031 307.9358 -88311.4673 -52976.2269 309.2452 -12509.7402 -333.6337 456810.0586 -5.1676 -4.8874 SMD 579700 -13.0816 -12.3502 4.22574 0 0 -322.712 PRESSURE: 579700 -12249.1 -667.812 45.652 -667.812 -12538 -12.0644 27.7854 -22.2911 -13582.3 GPRESSURE: 579700 81.2691 -257.244 -153.774 -121.134 -63.3002 -54.1534 -47.6634 147.625 -1590.73 PRESSAVG: 579700 633.053 -238.899 -60.385 -238.899 341.809 50.4591 -78.6853 42.3763 -979.456 GPRESSAVG: 579700 636.46 -237.214 -69.3108 -235.258 336.668 48.56 -65.7386 46.921 -990.966 ENERGY: 579700 6436.2022 12043.8209 5027.3737 253.1882 -113412.0461 1220.8205 3.8927 0.0000 35249.8536 -53176.8944 308.8373 -88426.7480 -52984.1931 308.7510 -12789.8081 -524.2553 457229.2317 -1.5313 -5.9463 SMD 579800 -13.2053 -12.65 4.36317 0 0 -332.33 PRESSURE: 579800 -11710.5 -433.979 -10.5207 -433.979 -11516.1 -5.43845 -26.305 -4.021 -13610 GPRESSURE: 579800 630.563 -118.428 -149.05 -126.539 581.258 -147.79 -22.3985 -33.7153 -1515.05 PRESSAVG: 579800 677.7 -224.457 -39.663 -224.457 475.159 -22.4536 -60.9679 -26.2522 -1150.6 GPRESSAVG: 579800 674.703 -218.382 -32.3342 -225.112 480.878 -20.3455 -63.2788 -23.0445 -1151.18 ENERGY: 579800 6488.5687 12146.3530 5085.7877 233.2060 -113683.7732 1314.8384 2.9853 0.0000 35203.7547 -53208.2794 308.4334 -88412.0342 -53018.2823 309.6020 -12278.8619 -101.0768 457378.0996 0.7517 1.4665 SMD 579900 -12.3252 -12.3676 4.28473 0 0 -326.949 PRESSURE: 579900 -11617.7 -634.251 -8.17584 -634.251 -12074.2 204.711 -18.9135 210.254 -13173.5 GPRESSURE: 579900 736.011 -387.155 38.5349 -353.97 145.645 8.79551 62.5219 83.8536 -832.671 PRESSAVG: 579900 724.008 -149.144 -33.108 -149.144 363.135 5.06264 -44.0639 7.13719 -1138.82 GPRESSAVG: 579900 726.12 -154.577 -36.8822 -153.308 362.841 8.69596 -53.4714 8.07028 -1130.1 ENERGY: 579900 6395.4994 12246.7605 5021.9184 246.5590 -114053.6800 1658.6766 2.2752 0.0000 35233.2419 -53248.7490 308.6918 -88481.9909 -53055.5340 309.5989 -12288.4760 16.3282 456165.0899 -17.2242 -13.7130 SMDTITLE: TS CURRENT_POSITION FORCE SMD 580000 -12.2888 -12.1825 4.08772 0 0 -313.331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 580000 -11956.1 -229.588 -226.741 -229.588 -12044.5 36.8121 -241.23 43.5154 -13261.3 GPRESSURE: 580000 342.145 -125.642 -24.3519 -160.213 146.243 62.7602 -27.7711 109.906 -1128.39 PRESSAVG: 580000 639.663 -265.989 79.9145 -265.989 345.499 113.711 68.8839 119.599 -1012.24 GPRESSAVG: 580000 638.544 -265.493 80.8186 -273.084 340.332 112.121 77.4361 114.84 -1019.71 TIMING: 580000 CPU: 13476.8, 0.0234233/step Wall: 13476.8, 0.0234233/step, 35.265 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580000 6412.2278 12364.2423 5066.0595 242.9915 -113531.5057 1123.1305 2.6461 0.0000 35131.0022 -53189.2058 307.7960 -88320.2080 -53001.2967 309.2810 -12420.6354 -213.3324 457753.0917 -9.0269 -13.6123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 580000 WRITING COORDINATES TO DCD FILE AT STEP 580000 WRITING COORDINATES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART VELOCITIES SMD 580100 -12.319 -11.7356 4.09037 0 0 -313.584 PRESSURE: 580100 -11491.4 -168.462 -274.637 -168.462 -11682.5 -303.975 -284.215 -305.599 -13051 GPRESSURE: 580100 548.21 -240.77 4.3805 -153.488 438.168 -154.319 -49.8254 -82.9353 -914.025 PRESSAVG: 580100 632.721 -191.866 -74.3636 -191.866 508.171 -54.8322 -87.7915 -52.9266 -1041.11 GPRESSAVG: 580100 632.159 -199.981 -67.6698 -191.053 506.311 -50.1019 -91.6817 -45.5988 -1038.38 ENERGY: 580100 6421.9022 12207.8299 5023.4673 236.3732 -113724.7783 1313.9740 1.6828 0.0000 35375.1772 -53144.3717 309.9353 -88519.5489 -52958.2041 308.8366 -12074.9510 24.1177 456897.3416 33.2618 33.3641 SMD 580200 -12.4553 -11.766 4.15896 0 0 -318.419 PRESSURE: 580200 -10876.4 -471.596 -121.812 -471.596 -11072.1 267.195 -129.299 268.539 -13018.3 GPRESSURE: 580200 1010.57 -355.085 -44.0336 -369.721 861.425 151.701 -130.404 7.35452 -1004.49 PRESSAVG: 580200 508.99 -146.149 -49.8586 -146.149 540.69 18.3548 -57.5886 15.2364 -1095.33 GPRESSAVG: 580200 511.799 -142.366 -56.9416 -138.964 539.65 23.0628 -62.6023 12.6063 -1087.8 ENERGY: 580200 6384.6690 12192.9042 5099.7423 250.2361 -113792.9618 1454.4603 1.0669 0.0000 35237.4121 -53172.4709 308.7283 -88409.8830 -52991.9126 308.8889 -11655.5914 289.1677 456021.4069 -15.2163 -12.1161 LDB: ============= START OF LOAD BALANCING ============== 13525.9 LDB: ============== END OF LOAD BALANCING =============== 13525.9 SMD 580300 -12.4815 -11.7048 4.33124 0 0 -330.459 PRESSURE: 580300 -11725 -447.834 -168.073 -447.834 -12415.8 -277.09 -173.475 -270.428 -13871.9 GPRESSURE: 580300 254.762 -397.4 -396.576 -480.056 -50.3908 -328.366 -76.3917 -230.311 -1613.09 PRESSAVG: 580300 654.612 -192.693 27.2565 -192.693 560.23 -41.6337 22.2686 -36.8559 -1120.93 GPRESSAVG: 580300 647.306 -190.693 25.1056 -204.218 569.188 -54.3086 25.6187 -29.1081 -1119.38 ENERGY: 580300 6439.6833 12297.7018 5061.4871 235.9165 -113478.5745 1185.6758 1.5078 0.0000 35180.0281 -53076.5741 308.2255 -88256.6022 -52890.4018 309.1168 -12670.9119 -469.5715 456975.6058 31.3057 32.3720 LDB: ============= START OF LOAD BALANCING ============== 13528.3 LDB: TIME 13528.3 LOAD: AVG 1.52942 MAX 1.57011 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2474 LDB: TIME 13528.3 LOAD: AVG 1.52942 MAX 1.57011 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2474 LDB: ============== END OF LOAD BALANCING =============== 13528.3 SMD 580400 -12.602 -11.6499 4.23246 0 0 -323.665 PRESSURE: 580400 -11122.9 89.8509 210.872 89.8509 -11330.6 -275.075 201.753 -268.15 -13122.1 GPRESSURE: 580400 1190.87 -34.0455 42.4034 13.6517 1038.91 -9.7602 -109.637 -238.7 -768.489 PRESSAVG: 580400 604.907 -106.852 44.0492 -106.852 510.144 -73.8563 34.4563 -67.8802 -1115.86 GPRESSAVG: 580400 608.141 -110.198 47.4411 -91.5751 515.14 -73.5602 29.6193 -67.6907 -1127.39 ENERGY: 580400 6501.4254 12372.7787 4992.7178 230.6776 -113592.9668 1260.4281 1.5457 0.0000 35165.6487 -53067.7448 308.0995 -88233.3935 -52884.4030 308.5557 -11858.5172 487.0953 456673.0966 -0.2700 -1.3683 SMD 580500 -12.5281 -11.9141 3.72841 0 0 -288.714 PRESSURE: 580500 -11747.3 -14.2869 302.031 -14.2869 -11223.5 -409.362 298.547 -406.784 -13376.6 GPRESSURE: 580500 482.469 56.764 161.031 5.57242 751.728 -329.757 116.173 -194.044 -1275.76 PRESSAVG: 580500 664.25 -117.382 67.1569 -117.382 543.9 -131.814 61.2613 -122.775 -1165.9 GPRESSAVG: 580500 667.749 -106.422 61.8417 -128.676 534.912 -126.556 57.6222 -129.358 -1166.32 ENERGY: 580500 6461.8327 12228.1290 5114.2226 242.5320 -113755.3306 1332.5322 0.6000 0.0000 35347.9018 -53027.5802 309.6963 -88375.4820 -52838.8307 309.1825 -12115.8076 -13.8549 457538.3646 14.0845 12.1126 SMD 580600 -11.9989 -11.8274 3.82554 0 0 -295.532 PRESSURE: 580600 -11668.2 -338.746 -64.08 -338.746 -11801.7 37.5948 -64.184 41.3681 -13256.1 GPRESSURE: 580600 284.218 -366.686 147.118 -412.774 291.389 99.986 -26.8907 77.8852 -1378.65 PRESSAVG: 580600 648.097 -162.686 -6.3332 -162.686 405.25 -25.045 -9.21284 -21.9134 -1059.6 GPRESSAVG: 580600 641.002 -162.84 -0.755518 -155.406 409.313 -17.1081 0.772114 -22.1115 -1060.13 ENERGY: 580600 6469.7008 12299.5753 5045.0229 245.8099 -113153.8009 1039.1106 0.8751 0.0000 35076.7186 -52976.9876 307.3204 -88053.7062 -52792.0537 309.9084 -12241.9996 -267.6802 458300.6765 -2.0845 -3.2719 SMD 580700 -11.9107 -11.0834 3.95564 0 0 -304.64 PRESSURE: 580700 -10389.8 -371.566 -130.586 -371.566 -11622.4 -9.43396 -140.43 -10.4774 -13582 GPRESSURE: 580700 1185.76 -309.681 -176.81 -354.19 443.509 -134.181 -123.138 -35.1844 -1467.14 PRESSAVG: 580700 565.998 -155.755 134.214 -155.755 468.377 63.9422 128.791 63.9813 -1021.93 GPRESSAVG: 580700 565.52 -157.148 143.535 -147.47 460.409 50.6863 124.026 65.7959 -1015.39 ENERGY: 580700 6376.8158 12370.3220 4989.5938 250.5707 -113116.2549 1133.0833 1.6092 0.0000 35090.3486 -52903.9115 307.4398 -87994.2601 -52718.6906 308.8446 -11864.7384 54.0434 458839.6683 4.1497 3.5139 SMD 580800 -11.8314 -11.8363 4.22362 0 0 -323.329 PRESSURE: 580800 -11659.9 65.6021 231.999 65.6021 -12237.7 574.373 215.209 572.944 -13637 GPRESSURE: 580800 318.5 -34.9747 148.499 107.442 -59.1325 358.257 -120.38 277.198 -1638.93 PRESSAVG: 580800 685.708 -16.9469 -67.5631 -16.9469 467.216 112.81 -82.3474 109.783 -1148.5 GPRESSAVG: 580800 689.312 -16.5443 -75.0896 -34.4197 470.853 115.654 -83.9045 105.939 -1150.64 ENERGY: 580800 6539.2853 12231.6373 5003.9184 261.7291 -113618.8669 1162.8346 2.8745 0.0000 35539.0390 -52877.5487 311.3710 -88416.5877 -52694.0789 309.5289 -12511.5534 -459.8541 458323.0331 1.4753 3.1736 SMD 580900 -12.2886 -11.8535 4.06765 0 0 -312.562 PRESSURE: 580900 -11335.5 182.808 232.784 182.808 -11641 247.351 218.892 245.734 -12279.5 GPRESSURE: 580900 845.551 186.469 269.556 64.2063 694.544 117.699 183.6 34.2065 -513.689 PRESSAVG: 580900 606.667 -9.73379 82.2168 -9.73379 482.522 49.0437 67.8976 46.8312 -1059.41 GPRESSAVG: 580900 612.672 -20.7648 73.8087 -8.49867 481.76 52.9679 66.4242 46.3472 -1056.07 ENERGY: 580900 6443.5001 12195.2675 5073.2604 237.3451 -113199.9983 1283.5625 4.8827 0.0000 35179.3462 -52782.8339 308.2196 -87962.1800 -52593.6976 310.1161 -11751.9875 342.1356 456899.4858 9.9268 12.7864 SMD 581000 -12.9538 -11.9167 4.30965 0 0 -329.445 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 581000 -11846.1 95.1904 594.576 95.1904 -11772.6 59.0091 572.922 61.931 -12677.6 GPRESSURE: 581000 421.758 76.769 363.733 -18.9875 332.941 28.2005 151.309 118.714 -678.301 PRESSAVG: 581000 656.576 -98.7676 42.2393 -98.7676 328.25 22.8493 21.0459 25.57 -1102.25 GPRESSAVG: 581000 659.658 -92.2582 49.3999 -88.6703 331.886 19.8338 18.8017 25.7731 -1100.31 TIMING: 581000 CPU: 13500.2, 0.0234767/step Wall: 13500.2, 0.0234767/step, 35.3389 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 581000 6408.6048 12339.4826 5006.8183 242.9367 -113094.1295 1108.1099 4.9618 0.0000 35260.9875 -52722.2279 308.9348 -87983.2154 -52538.3233 309.8583 -12098.7462 25.4660 456775.7931 -39.1404 -36.2547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 581000 WRITING COORDINATES TO DCD FILE AT STEP 581000 WRITING COORDINATES TO RESTART FILE AT STEP 581000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 581000 FINISHED WRITING RESTART VELOCITIES SMD 581100 -13.1882 -12.6202 4.34699 0 0 -332.109 PRESSURE: 581100 -11850.8 38.4545 362.761 38.4545 -12553.6 -10.7491 342.224 -7.1943 -13732.5 GPRESSURE: 581100 462.176 -9.07989 245.391 176.108 -235.562 -78.473 -16.3214 83.1102 -1411.62 PRESSAVG: 581100 670.398 -17.772 4.15847 -17.772 384.675 68.4893 -16.4613 73.6 -999.237 GPRESSAVG: 581100 663.783 -15.605 -8.27491 -22.7022 388.276 74.245 -16.0195 76.6748 -998.283 ENERGY: 581100 6488.3322 12306.7369 5038.9212 224.7265 -113361.4740 1244.6099 3.8013 0.0000 35338.1977 -52716.1484 309.6113 -88054.3461 -52525.3670 310.2005 -12712.3062 -395.0005 456777.8974 18.6119 17.9250 SMD 581200 -12.7235 -12.2101 4.37961 0 0 -334.445 PRESSURE: 581200 -12331.2 -250.032 -35.2664 -250.032 -11727.9 363.789 -50.6783 360.166 -12454.9 GPRESSURE: 581200 263.536 -131.968 -3.60714 -119.3 811.765 170.32 -152.932 21.5855 -700.911 PRESSAVG: 581200 654.483 -27.1281 -5.12226 -27.1281 331.912 76.5378 -21.9848 75.153 -1037.82 GPRESSAVG: 581200 659.456 -18.4632 1.57058 -24.122 326.544 65.3565 -20.0537 74.8066 -1045.61 ENERGY: 581200 6415.4202 12283.8584 4983.8942 245.8216 -113369.0404 1262.8106 2.8199 0.0000 35427.6101 -52746.8053 310.3947 -88174.4154 -52559.7837 310.3505 -12171.3032 124.7967 456575.6790 -17.1415 -19.8698 SMD 581300 -12.6116 -11.9915 3.82078 0 0 -295.688 PRESSURE: 581300 -11668.2 227.56 81.8253 227.56 -12450.8 98.7853 66.0232 90.0845 -13226 GPRESSURE: 581300 543.409 109.578 46.1861 44.7597 39.7979 -52.1639 -108.133 -89.7559 -1277.13 PRESSAVG: 581300 616.56 -4.07718 -13.1218 -4.07718 341.883 -70.4753 -28.7354 -79.3571 -1018.77 GPRESSAVG: 581300 611.22 -19.3197 -7.26376 -3.2925 340.205 -67.8718 -27.1314 -83.648 -1026.72 ENERGY: 581300 6525.9177 12269.9003 4980.6599 231.0407 -113299.1848 1280.3696 2.6932 0.0000 35211.6486 -52796.9549 308.5026 -88008.6035 -52613.3412 310.3631 -12448.3619 -231.3085 456581.1817 -20.1101 -25.0997 SMD 581400 -12.4607 -12.4374 3.71784 0 0 -288.604 PRESSURE: 581400 -10796.4 93.7089 -351.976 93.7089 -11601.7 -198.144 -368.038 -201.871 -13268.2 GPRESSURE: 581400 865.745 -127.159 -264.349 -78.3149 660.416 -183.403 -135.238 -45.6439 -1283.39 PRESSAVG: 581400 695.721 18.6794 -55.0009 18.6794 236.379 -37.8284 -68.8458 -44.1614 -966.823 GPRESSAVG: 581400 691.594 25.0872 -54.7021 7.34166 238.106 -36.4667 -76.5514 -43.6846 -955.464 ENERGY: 581400 6410.0916 12252.8056 5013.8332 251.9316 -113365.6704 1396.2223 2.1211 0.0000 35354.9769 -52683.6880 309.7583 -88038.6649 -52495.8385 309.5485 -11888.7843 80.9252 456690.7926 -11.5746 -8.5880 SMD 581500 -12.2301 -12.1998 3.644 0 0 -283.544 PRESSURE: 581500 -11456.5 141.145 -114.584 141.145 -12039.1 208.018 -132.748 204.208 -13339.7 GPRESSURE: 581500 607.69 67.6729 -163.823 14.7074 404.883 75.4285 -26.7817 133.794 -1298.67 PRESSAVG: 581500 703.397 39.4344 75.4016 39.4344 452.692 -23.4566 62.1401 -26.8227 -1079.3 GPRESSAVG: 581500 710.637 45.2868 72.2245 43.742 453.13 -28.3459 64.4968 -17.9284 -1081.52 ENERGY: 581500 6391.9508 12270.4723 5032.6527 254.4760 -113393.2377 1390.4789 1.7661 0.0000 35297.5842 -52753.8567 309.2555 -88051.4408 -52570.7325 310.4327 -12278.4231 -95.3661 456917.3585 25.5958 27.4163 SMD 581600 -12.6352 -11.9758 4.04954 0 0 -311.79 PRESSURE: 581600 -11494.4 218.6 146.848 218.6 -11556.4 166.66 128.742 158.895 -12527 GPRESSURE: 581600 753.911 50.6429 -7.26173 178.802 588.835 229.043 80.3707 216.777 -480.874 PRESSAVG: 581600 561.964 68.5696 61.9122 68.5696 410.609 -12.3114 43.7398 -15.7627 -1131.86 GPRESSAVG: 581600 562.487 54.9273 70.6773 77.6819 404.358 -11.368 35.3943 -20.0003 -1127.66 ENERGY: 581600 6449.4060 12232.1509 4978.3604 250.4474 -113560.8901 1493.2654 1.4673 0.0000 35460.4140 -52695.3787 310.6821 -88155.7927 -52513.0895 310.8160 -11859.2385 287.2907 456371.8651 -53.0969 -53.6062 SMD 581700 -12.8237 -12.0838 4.30772 0 0 -329.797 PRESSURE: 581700 -11188.9 153.987 -22.4897 153.987 -11777.1 -159.428 -31.1087 -162.168 -13334.7 GPRESSURE: 581700 930.223 47.3185 -198.19 22.5396 251.758 -19.7481 -121.03 -72.4821 -1041.77 PRESSAVG: 581700 649.799 -10.5879 225.588 -10.5879 414.972 -11.574 215.158 -19.1673 -1082.08 GPRESSAVG: 581700 655.532 7.86155 216.955 -33.3575 415.111 -6.409 218.716 -26.2738 -1090.06 ENERGY: 581700 6483.1337 12316.7277 4994.8976 252.8122 -113209.8607 1412.1317 0.8488 0.0000 35086.8460 -52662.4628 307.4091 -87749.3088 -52481.0860 310.0109 -12100.2380 46.7370 456688.6815 -5.7704 -6.4712 SMD 581800 -12.7942 -12.5218 4.2126 0 0 -323.258 PRESSURE: 581800 -11452.8 -42.3527 146.967 -42.3527 -11435.2 -87.2383 137.75 -90.8745 -13439.4 GPRESSURE: 581800 646.349 21.144 22.8879 -115.064 580.176 -145.757 -14.2317 65.2226 -1295.68 PRESSAVG: 581800 689.636 -4.35064 -5.19492 -4.35064 387.999 -47.0029 -13.4597 -51.518 -1118.44 GPRESSAVG: 581800 684.811 -20.9904 -8.65259 20.7681 386.494 -41.9123 6.6051 -47.3214 -1112.43 ENERGY: 581800 6405.7926 12337.4053 5008.1353 248.1705 -113404.8006 1319.8376 1.6541 0.0000 35444.8424 -52638.9628 310.5457 -88083.8052 -52452.1008 310.3536 -12109.1444 -23.0524 456078.5314 -13.6010 -13.7087 SMD 581900 -12.9821 -11.7176 4.30222 0 0 -329.554 PRESSURE: 581900 -11850.2 77.0904 332.513 77.0904 -12021 -53.4512 317.425 -57.9526 -13477 GPRESSURE: 581900 394.578 26.5866 203.564 45.256 138.065 148.601 47.4228 -82.4886 -1516.45 PRESSAVG: 581900 759.237 -132.27 108.457 -132.27 458.467 -44.4692 93.8854 -50.0962 -1200.54 GPRESSAVG: 581900 754.065 -118.968 111.601 -142.563 473.393 -47.9666 81.7984 -48.5614 -1206.79 ENERGY: 581900 6504.3917 12272.4189 5049.7860 259.3031 -113174.6205 1133.3142 2.4644 0.0000 35288.0624 -52664.8798 309.1721 -87952.9422 -52480.6622 310.9575 -12449.3676 -327.9349 455844.3462 5.7225 6.8896 SMD 582000 -12.6406 -12.0937 4.45694 0 0 -340.374 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 582000 -12129.2 252.612 30.5631 252.612 -11732.9 -512.747 19.469 -509.645 -13732.1 GPRESSURE: 582000 207.552 150.036 -143.81 86.3759 616.535 -289.73 -93.8864 -176.005 -1601.9 PRESSAVG: 582000 611.19 -52.7109 109.197 -52.7109 483.286 -20.2909 97.3495 -20.3111 -1068.36 GPRESSAVG: 582000 620.468 -68.7023 112.595 -44.7718 481.406 -20.8302 95.8435 -16.1687 -1067.65 TIMING: 582000 CPU: 13523.6, 0.0233298/step Wall: 13523.6, 0.0233298/step, 35.1113 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 582000 6354.5540 12346.3590 5068.5265 259.5886 -112739.7145 791.5754 3.6027 0.0000 35308.7120 -52606.7964 309.3530 -87915.5084 -52409.6180 310.5978 -12531.3992 -259.2700 456370.0618 8.7052 11.4094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 582000 WRITING COORDINATES TO DCD FILE AT STEP 582000 WRITING COORDINATES TO RESTART FILE AT STEP 582000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 582000 FINISHED WRITING RESTART VELOCITIES SMD 582100 -13.0394 -12.1835 4.21468 0 0 -323.611 PRESSURE: 582100 -11045.8 -164.995 8.60735 -164.995 -11584.6 -169.653 2.43038 -168.257 -12531.2 GPRESSURE: 582100 784.132 -103.856 -22.0632 -285.462 824.544 -277.962 20.8186 -306.944 -797.337 PRESSAVG: 582100 590.623 -52.4859 40.4244 -52.4859 535.667 -36.4072 32.5387 -36.75 -1147.66 GPRESSAVG: 582100 585.758 -50.1884 43.21 -53.4184 527.212 -38.1843 34.831 -39.1811 -1145.7 ENERGY: 582100 6411.8561 12324.2014 4963.0706 257.3026 -113220.2485 1283.2978 2.0844 0.0000 35512.9245 -52465.5111 311.1422 -87978.4356 -52272.7942 310.3451 -11720.5584 270.4465 456108.3251 -7.1251 -10.9088 SMD 582200 -12.8804 -12.6137 3.84151 0 0 -297.753 PRESSURE: 582200 -11641 -118.662 164.453 -118.662 -11811.7 404.12 154.886 411.429 -13553.7 GPRESSURE: 582200 520.046 -102.768 63.9102 -75.374 519.894 147.845 130.983 77.1514 -1598.52 PRESSAVG: 582200 583.356 -19.4774 28.1922 -19.4774 589.253 -50.5472 23.6958 -45.8439 -1206.29 GPRESSAVG: 582200 574.97 -14.6966 25.7196 -20.3889 598.446 -58.1507 26.176 -45.4373 -1204.9 ENERGY: 582200 6412.0675 12170.9301 4969.6737 241.9184 -113007.4256 1107.0138 1.9174 0.0000 35673.4095 -52430.4952 312.5482 -88103.9046 -52244.4918 311.4745 -12335.4528 -186.1932 456894.4844 -11.2283 -10.4951 SMD 582300 -12.8324 -12.3855 4.12587 0 0 -317.58 PRESSURE: 582300 -11486.9 97.1825 -208.528 97.1825 -11718.8 180.872 -231.348 196.676 -13272.4 GPRESSURE: 582300 717.799 129.404 -300.021 -39.4293 381.992 41.9905 -94.2059 130.059 -1245.35 PRESSAVG: 582300 675.926 -101.081 -21.8359 -101.081 507.776 30.308 -39.6603 41.8019 -1141.97 GPRESSAVG: 582300 686.95 -100.76 -31.1625 -103.206 494.193 34.4401 -37.0584 49.7923 -1142.3 ENERGY: 582300 6380.6538 12461.8656 4999.4920 254.5531 -113156.6637 1070.1307 3.5440 0.0000 35528.1322 -52458.2922 311.2754 -87986.4244 -52272.9222 310.8286 -12159.3825 -48.5202 456766.1546 13.9097 12.9478 SMD 582400 -12.6738 -12.2987 3.82285 0 0 -296.595 PRESSURE: 582400 -11159.7 79.4338 -135.615 79.4338 -12047.8 223.573 -156.509 235.757 -13242.6 GPRESSURE: 582400 917.937 -52.5406 -176.739 -62.1486 547.537 191.118 -127.078 168.549 -1020.99 PRESSAVG: 582400 617.154 -8.09862 33.5097 -8.09862 463.431 38.1956 14.2089 51.3001 -1116.97 GPRESSAVG: 582400 611.565 -9.32365 43.8491 -5.9147 473.737 35.8577 23.6944 40.0871 -1111.56 ENERGY: 582400 6371.4536 12362.9834 5060.9078 244.3837 -113376.5972 1244.1015 2.8272 0.0000 35563.9968 -52525.9433 311.5896 -88089.9401 -52338.6254 310.6204 -12150.0377 148.1621 455246.5669 -12.1296 -8.7535 SMD 582500 -12.3022 -12.1605 3.73934 0 0 -290.863 PRESSURE: 582500 -11744.9 -18.7615 516.004 -18.7615 -11663.9 -72.9875 502.836 -60.0051 -12963 GPRESSURE: 582500 628.278 -246.392 410.793 -201.167 561.647 -24.3634 255.561 49.8066 -989.685 PRESSAVG: 582500 615.397 -125.783 -5.87158 -125.783 453.363 64.059 -23.0185 76.4443 -1023.98 GPRESSAVG: 582500 622.042 -127.503 -12.0334 -127.902 453.532 67.1135 -34.1242 72.4925 -1030.24 ENERGY: 582500 6400.4516 12246.7144 4976.4681 256.7250 -113158.4024 1276.9451 1.6175 0.0000 35441.7371 -52557.7437 310.5185 -87999.4807 -52363.7305 310.7904 -12123.9235 66.7465 455512.8086 14.9268 15.1130 SMD 582600 -12.4209 -11.9509 3.89384 0 0 -301.667 PRESSURE: 582600 -11162.4 43.8252 248.598 43.8252 -11311.6 -26.693 232.265 -13.9995 -12603.4 GPRESSURE: 582600 1216.28 -118.844 27.4327 -125.099 690.765 68.2141 248.373 -53.3918 -525.152 PRESSAVG: 582600 674.078 -96.9991 180.777 -96.9991 468.765 -60.3356 164.456 -48.0332 -1220.26 GPRESSAVG: 582600 675.948 -100.351 185.246 -96.251 461.695 -65.2148 162.29 -39.0383 -1226.75 ENERGY: 582600 6326.3623 12357.1875 5061.2896 262.0010 -113107.4807 1242.4846 1.9746 0.0000 35268.3077 -52587.8735 308.9990 -87856.1811 -52405.9484 309.9731 -11692.4656 460.6298 455910.0971 -25.8045 -29.7032 SMD 582700 -12.7674 -12.1541 4.00369 0 0 -309.369 PRESSURE: 582700 -12381.5 -343.016 53.2288 -343.016 -11751 178.949 42.715 186.204 -13872.1 GPRESSURE: 582700 -84.536 -192.69 52.9365 -116.195 208.85 152.891 -33.3869 103.226 -1884.52 PRESSAVG: 582700 742.699 -74.6586 22.0044 -74.6586 452.089 -23.5158 10.1638 -16.0517 -1055.91 GPRESSAVG: 582700 732.17 -57.5566 20.6415 -71.5053 453.275 -21.0495 11.5006 -15.4327 -1044.99 ENERGY: 582700 6443.1560 12345.4540 5032.0090 272.2137 -112998.0761 1042.4560 2.5426 0.0000 35252.3042 -52607.9407 308.8588 -87860.2448 -52425.0407 310.5722 -12668.1647 -586.7339 457191.0678 46.2927 46.8170 SMD 582800 -13.0867 -12.2495 4.47094 0 0 -341.902 PRESSURE: 582800 -11705.7 71.7479 76.8041 71.7479 -11884.2 -97.0891 61.7026 -93.9386 -13426.8 GPRESSURE: 582800 469.697 165.467 91.3029 243.304 238.293 -62.2246 -34.8866 -107.181 -1215.24 PRESSAVG: 582800 582.181 -32.7713 2.00043 -32.7713 554.383 6.45242 -14.2479 12.6202 -1126.07 GPRESSAVG: 582800 582.268 -40.0466 -1.6581 -26.9455 558.7 6.88623 -13.5943 13.9032 -1125.18 ENERGY: 582800 6366.1287 12336.9682 5000.4829 249.4687 -113230.7905 1290.6927 2.9900 0.0000 35468.0340 -52516.0253 310.7489 -87984.0592 -52329.5490 310.4223 -12338.8850 -169.0824 456466.2964 3.4995 5.2624 SMD 582900 -13.0174 -12.315 4.18436 0 0 -322.06 PRESSURE: 582900 -11449.9 -101.436 -50.8038 -101.436 -11693.2 143.292 -62.1811 138.144 -13391.3 GPRESSURE: 582900 670.758 78.7831 21.864 -111.54 445.364 112.235 -56.7987 145.891 -1186.08 PRESSAVG: 582900 632.811 -80.2655 -45.5682 -80.2655 576.028 0.311783 -59.7989 0.243595 -1161.62 GPRESSAVG: 582900 624.18 -89.2944 -49.5938 -90.8779 576.794 12.3724 -62.9508 -5.94496 -1157.85 ENERGY: 582900 6363.0370 12256.3794 5019.8815 259.4801 -113165.4229 1250.7153 3.3574 0.0000 35474.1432 -52538.4291 310.8024 -88012.5723 -52354.4129 311.2021 -12178.1309 -23.3197 456312.4413 15.7383 14.3760 SMD 583000 -12.9815 -12.2305 4.15038 0 0 -319.769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 583000 -11711.6 -93.9871 -21.4575 -93.9871 -10993.6 33.5371 -31.9928 28.4708 -13281 GPRESSURE: 583000 580.422 -137.601 -48.9398 136.941 748.07 -172.749 113.862 140.125 -1174.4 PRESSAVG: 583000 582.864 -85.605 55.2461 -85.605 622.842 37.5586 44.7572 33.9405 -1224.82 GPRESSAVG: 583000 600.405 -84.9164 60.6189 -84.1629 624.557 21.203 48.2037 42.228 -1237.07 TIMING: 583000 CPU: 13546.9, 0.0232857/step Wall: 13546.9, 0.0232857/step, 35.0385 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 583000 6371.9142 12407.5278 5028.9195 263.2319 -113180.9798 1173.8386 2.0105 0.0000 35405.1335 -52528.4039 310.1978 -87933.5373 -52339.7241 310.5547 -11995.3593 51.3646 455248.3266 -6.3719 -4.0368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 583000 WRITING COORDINATES TO DCD FILE AT STEP 583000 WRITING COORDINATES TO RESTART FILE AT STEP 583000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 583000 FINISHED WRITING RESTART VELOCITIES SMD 583100 -12.5778 -12.1623 3.97222 0 0 -307.46 PRESSURE: 583100 -11228.1 284.528 -199.56 284.528 -11636.7 41.9017 -223.743 42.647 -13177.4 GPRESSURE: 583100 710.019 106.798 -91.2183 79.1343 584.887 -165.674 -125.898 -181.585 -847.316 PRESSAVG: 583100 642.256 -50.1974 21.3195 -50.1974 614.482 -17.1934 6.07983 -20.7907 -1201.17 GPRESSAVG: 583100 641.745 -51.2001 10.5797 -48.2615 609.915 -11.5194 -1.48244 -21.4838 -1192.5 ENERGY: 583100 6426.2262 12331.9929 5062.9205 255.4708 -113221.8813 1165.5015 3.8970 0.0000 35433.1274 -52542.7450 310.4430 -87975.8724 -52356.8150 311.0941 -12014.0845 149.1966 455317.5247 18.5223 19.7205 SMD 583200 -12.9139 -11.8445 3.91537 0 0 -303.579 PRESSURE: 583200 -12179.7 -120.142 -222.399 -120.142 -12767 -133.828 -247.229 -138.257 -13642.2 GPRESSURE: 583200 -108.315 -146.203 -147.956 -135.039 -385.824 14.7288 -52.0718 53.12 -1694.24 PRESSAVG: 583200 667.97 -48.8727 -74.9048 -48.8727 379.839 -2.42852 -100.902 -4.62849 -1119.87 GPRESSAVG: 583200 664.983 -49.6882 -66.0274 -44.8433 389.095 -2.2251 -96.9851 -14.5997 -1129.33 ENERGY: 583200 6432.7950 12359.8399 5059.2995 243.1301 -113037.8841 903.7993 5.0966 0.0000 35393.2523 -52640.6715 310.0937 -88033.9238 -52454.6140 310.7775 -12862.9450 -729.4606 455687.7529 -24.0214 -25.0851 SMD 583300 -13.0434 -12.4561 4.22098 0 0 -324.882 PRESSURE: 583300 -11630 40.5006 4.81722 40.5006 -11466.4 -40.437 -17.8869 -50.4412 -12915.4 GPRESSURE: 583300 676.743 -154.995 -44.2439 132.101 803.669 125.357 95.1191 174.278 -842.372 PRESSAVG: 583300 663.367 -25.6617 -10.5155 -25.6617 430.427 -48.8851 -35.9946 -55.1512 -1159.93 GPRESSAVG: 583300 660.296 -28.1391 -3.04385 -32.6255 411.944 -40.0273 -39.3291 -51.4015 -1141.48 ENERGY: 583300 6455.2426 12299.6342 4997.1557 246.5379 -113142.8118 1121.6983 3.9134 0.0000 35258.3355 -52760.2941 308.9116 -88018.6296 -52576.9336 310.4475 -12003.9588 212.6801 455876.5896 -22.0469 -23.0785 SMD 583400 -13.3061 -12.1335 3.94205 0 0 -305.572 PRESSURE: 583400 -12127.5 -154.812 187.202 -154.812 -12019.8 -180.797 171.629 -189.174 -13512.4 GPRESSURE: 583400 449.367 -6.05618 105.862 109.367 -11.7011 -36.1342 81.5816 -60.043 -1315.6 PRESSAVG: 583400 723.123 22.017 25.2588 22.017 407.93 -45.5321 4.79432 -58.046 -1139.63 GPRESSAVG: 583400 727.282 22.6635 19.5593 22.6602 411.823 -42.9718 8.47262 -53.8403 -1147.21 ENERGY: 583400 6426.9921 12279.3235 5073.4014 270.0328 -113164.0055 1163.9689 2.9960 0.0000 35236.4320 -52710.8589 308.7197 -87947.2909 -52526.4993 310.8376 -12553.2356 -292.6447 456282.8628 -2.8604 -2.7009 SMD 583500 -12.642 -12.4759 4.02251 0 0 -311.232 PRESSURE: 583500 -11019.5 -36.7403 240.531 -36.7403 -11904.2 168.383 225.758 171.486 -12732.6 GPRESSURE: 583500 1221.3 -139.675 44.6825 -54.7156 425.126 211.224 93.443 106.375 -653.078 PRESSAVG: 583500 554.115 -4.59173 126.963 -4.59173 567.04 -5.42072 113.627 -11.8611 -1020 GPRESSAVG: 583500 548.513 -6.78921 127.336 -2.86923 575.37 -21.4374 111.042 -14.2844 -1029.04 ENERGY: 583500 6445.7871 12366.6268 5059.9428 270.0743 -113390.5487 1371.7684 3.4241 0.0000 35179.5313 -52693.3939 308.2212 -87872.9252 -52514.7786 310.7325 -11885.4495 331.1164 455362.0552 33.7173 31.6130 SMD 583600 -12.8998 -12.1983 3.71251 0 0 -289.763 PRESSURE: 583600 -11673.3 -3.7891 -51.6973 -3.7891 -12200.7 204.479 -53.5535 208.57 -13605.8 GPRESSURE: 583600 486.594 -109.345 89.8386 -145.68 178.134 291.078 -112.795 -0.395011 -1414.38 PRESSAVG: 583600 667.019 -15.4614 94.9464 -15.4614 393.698 75.6647 83.752 78.6002 -1052.24 GPRESSAVG: 583600 670.412 -26.1522 95.6706 -24.7903 392.928 86.6616 86.5694 72.0685 -1044.48 ENERGY: 583600 6521.0242 12184.8869 5069.8357 245.3323 -113033.5096 1049.5390 3.5159 0.0000 35268.6740 -52690.7016 309.0022 -87959.3756 -52504.9804 310.9060 -12493.2697 -249.8824 456195.7631 2.8251 6.2864 SMD 583700 -13.0596 -12.0571 4.34826 0 0 -334.004 PRESSURE: 583700 -11858.7 238.918 225.702 238.918 -11545.2 238.748 223.482 237.325 -13414.2 GPRESSURE: 583700 578.366 -124.387 365.602 53.3074 892.426 163.026 185.894 48.3159 -1363.34 PRESSAVG: 583700 704.035 68.0742 110.47 68.0742 408.196 112.487 107.607 114.457 -1100.21 GPRESSAVG: 583700 696.562 89.2401 110.68 66.4489 401.462 113.768 110.057 117.472 -1098.76 ENERGY: 583700 6413.6612 12267.1281 5037.4669 255.6449 -113398.0037 1225.3199 2.2573 0.0000 35394.5879 -52801.9375 310.1054 -88196.5255 -52616.4329 309.8050 -12272.7167 35.8191 455397.2913 4.0061 -0.2449 SMD 583800 -12.8391 -11.7825 3.79627 0 0 -295.722 PRESSURE: 583800 -11159 71.9676 -251.862 71.9676 -11628.7 275.957 -260.207 265.432 -12865.8 GPRESSURE: 583800 1213.86 -86.3296 -216.178 -85.3012 824.049 202.264 -365.817 81.2793 -664.068 PRESSAVG: 583800 726.4 18.9097 94.3043 18.9097 498.071 127.219 87.3744 118.831 -1092.55 GPRESSAVG: 583800 726.772 10.9718 95.2235 23.6504 493.047 120.715 87.0562 123.095 -1091.69 ENERGY: 583800 6321.7668 12259.0277 5076.5613 265.7467 -113618.3300 1532.0097 3.9924 0.0000 35446.4975 -52712.7280 310.5602 -88159.2255 -52519.1256 310.2715 -11884.5124 457.9460 455329.6620 43.9754 42.7101 SMD 583900 -12.5026 -11.9627 3.75415 0 0 -292.864 PRESSURE: 583900 -11331 93.3334 108.42 93.3334 -12216.2 19.8538 94.3939 21.2706 -13673.2 GPRESSURE: 583900 477.688 14.6099 136.868 25.9494 37.1719 -148.63 40.0781 -131.44 -1736.08 PRESSAVG: 583900 736.671 -19.0758 56.4628 -19.0758 490.99 -2.77972 45.8355 -5.06988 -1158.54 GPRESSAVG: 583900 734.782 -15.175 52.2401 -16.2844 502.188 -4.13485 45.174 -2.82551 -1165.81 ENERGY: 583900 6405.2247 12137.9689 5005.6957 252.1566 -112903.6539 943.4320 5.0819 0.0000 35382.6559 -52771.4383 310.0008 -88154.0942 -52583.1831 310.1272 -12406.8144 -407.0728 456656.4963 23.0408 23.7202 SMD 584000 -12.8274 -12.1843 3.55952 0 0 -279.411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 584000 -10992.1 -5.60782 -52.1149 -5.60782 -11237 387.646 -59.9155 401.06 -12851.2 GPRESSURE: 584000 909.972 -202.875 102.672 32.6821 521.757 215.625 -190.417 66.8716 -876.933 PRESSAVG: 584000 728.405 -60.0501 84.6703 -60.0501 505.55 44.6033 72.9496 49.7116 -1186.63 GPRESSAVG: 584000 739.077 -65.5837 87.9457 -46.2095 504.535 48.982 65.8014 38.9958 -1190.05 TIMING: 584000 CPU: 13570.3, 0.0234031/step Wall: 13570.3, 0.0234031/step, 35.2087 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 584000 6385.7491 12280.6155 5114.6812 247.9474 -113360.6754 1233.4865 5.8332 0.0000 35354.1107 -52738.2517 309.7507 -88092.3624 -52555.4807 310.3890 -11693.3948 184.9321 455023.3030 15.7768 17.8537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 584000 WRITING COORDINATES TO DCD FILE AT STEP 584000 WRITING COORDINATES TO RESTART FILE AT STEP 584000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 584000 FINISHED WRITING RESTART VELOCITIES SMD 584100 -13.0101 -12.064 3.91777 0 0 -304.372 PRESSURE: 584100 -11884.1 -24.1172 -40.8632 -24.1172 -12438.6 36.8127 -58.0578 45.6718 -14308 GPRESSURE: 584100 298.131 253.584 -25.4025 84.1919 -96.3326 -1.29435 -85.8266 38.2947 -1862.09 PRESSAVG: 584100 594.685 -30.9324 42.7607 -30.9324 607.667 39.8231 31.7662 49.72 -1206.19 GPRESSAVG: 584100 597.321 -21.8777 34.8052 -34.4587 601.836 31.3282 36.1744 47.2227 -1196.28 ENERGY: 584100 6487.1343 12196.6167 5070.7131 255.3788 -113233.6682 1134.9936 3.2375 0.0000 35364.5754 -52721.0189 309.8424 -88085.5942 -52539.8396 310.3641 -12876.9269 -553.4304 455304.2674 -1.2802 0.9596 SMD 584200 -12.7663 -12.2152 4.26476 0 0 -328.55 PRESSURE: 584200 -11259.1 162.311 -196.552 162.311 -11379.4 12.0701 -215.284 18.07 -12885.9 GPRESSURE: 584200 684.213 175.297 -98.5536 100.141 719.681 -12.3841 -203.694 31.8076 -947.448 PRESSAVG: 584200 635.555 -42.1716 11.6398 -42.1716 693.735 16.9673 -3.5655 23.8592 -1313.66 GPRESSAVG: 584200 624.438 -39.7672 28.9276 -51.1484 702.776 29.4734 -6.06102 34.6682 -1314.36 ENERGY: 584200 6406.8387 12448.7431 5042.3468 253.2944 -113162.4992 1049.5877 3.9515 0.0000 35261.0514 -52696.6855 308.9354 -87957.7369 -52516.6421 310.2885 -11841.4700 152.1487 455473.1034 5.2105 4.2842 LDB: ============= START OF LOAD BALANCING ============== 13619.4 LDB: ============== END OF LOAD BALANCING =============== 13619.4 SMD 584300 -12.1918 -11.9272 3.79741 0 0 -296.148 PRESSURE: 584300 -11463 118.249 -114.187 118.249 -11299 232.326 -130.185 238.906 -13484.7 GPRESSURE: 584300 774.087 105.721 2.59872 -36.1014 579.087 30.2325 59.3747 140.436 -1482.12 PRESSAVG: 584300 692.346 38.805 25.5732 38.805 674.084 73.7545 7.82137 79.003 -1292.37 GPRESSAVG: 584300 699.243 41.6035 22.4525 31.8652 665.574 72.3449 17.5611 74.1842 -1293.1 ENERGY: 584300 6474.9733 12305.3169 5031.9399 242.9768 -113211.7545 1197.7585 3.8408 0.0000 35261.9614 -52692.9869 308.9434 -87954.9484 -52511.5483 310.1277 -12082.2429 -42.9835 456161.0384 24.6865 23.9054 LDB: ============= START OF LOAD BALANCING ============== 13621.7 LDB: TIME 13621.7 LOAD: AVG 1.54099 MAX 1.59078 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25895 LDB: TIME 13621.7 LOAD: AVG 1.54099 MAX 1.59078 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25895 LDB: ============== END OF LOAD BALANCING =============== 13621.7 SMD 584400 -12.2956 -11.4238 4.22457 0 0 -325.896 PRESSURE: 584400 -11877.8 259.601 -304.352 259.601 -11809.6 123.899 -313.892 127.688 -14154.3 GPRESSURE: 584400 470.274 51.4247 -41.9673 275.62 573.51 -70.9251 -229.728 84.7714 -1711.27 PRESSAVG: 584400 601.599 61.3976 8.49287 61.3976 714.83 93.3125 -5.72205 97.0174 -1279.9 GPRESSAVG: 584400 602.46 44.1145 1.77857 75.9154 724.827 83.4155 -16.7314 95.5353 -1275.21 ENERGY: 584400 6431.2963 12400.5387 5032.6983 237.6583 -113538.9808 1386.4306 4.5790 0.0000 35339.6724 -52706.1072 309.6242 -88045.7796 -52514.6467 310.5161 -12613.8969 -222.4949 455286.1134 12.1778 17.3583 SMD 584500 -13.0306 -11.6508 4.43905 0 0 -340.867 PRESSURE: 584500 -11424.2 -129.635 56.4345 -129.635 -11584.7 537.78 44.0008 541.782 -13304.2 GPRESSURE: 584500 1141.86 125.48 183.909 94.8977 1044.23 491.894 160.162 179.189 -1002.57 PRESSAVG: 584500 631.128 -53.7454 62.1189 -53.7454 648.266 44.0296 52.3876 48.4783 -1302.78 GPRESSAVG: 584500 631.204 -40.1897 63.0189 -57.3994 641.479 46.9383 57.3816 47.6204 -1303.75 ENERGY: 584500 6421.9991 12424.6103 5056.6743 278.8550 -113937.1272 1695.4196 4.1420 0.0000 35331.4268 -52724.0001 309.5520 -88055.4269 -52535.0226 311.5043 -12104.3627 394.5045 454414.1807 -7.7936 -10.3543 SMD 584600 -13.176 -12.1176 4.48176 0 0 -343.905 PRESSURE: 584600 -12794.8 -302.299 61.7466 -302.299 -11716.2 439.358 53.3243 445.151 -14426.7 GPRESSURE: 584600 -88.3681 -61.8159 -50.5582 36.4164 546.316 245.5 99.5127 212.392 -2060.19 PRESSAVG: 584600 732.695 -67.4444 27.1448 -67.4444 697.982 248.067 18.3837 253.499 -1384.45 GPRESSAVG: 584600 727.384 -62.1981 23.2204 -58.5459 691.596 245.612 21.2763 254.315 -1388.68 ENERGY: 584600 6379.5572 12334.9285 5034.8057 248.0840 -113520.1568 1228.5337 3.5523 0.0000 35443.3299 -52847.3656 310.5324 -88290.6955 -52656.1979 311.2380 -12979.2344 -534.0804 455919.1678 15.4096 10.1014 SMD 584700 -12.8589 -12.3998 4.38004 0 0 -336.906 PRESSURE: 584700 -11499.3 -574.76 98.1985 -574.76 -11966.3 276.89 88.0934 283.254 -13895.7 GPRESSURE: 584700 884.654 -371.649 -3.19028 -289.794 133.743 105.39 -49.0438 50.7586 -1312.58 PRESSAVG: 584700 648.844 -132.243 35.2657 -132.243 628.454 96.4337 28.6089 102.817 -1379.46 GPRESSAVG: 584700 655.991 -144.2 40.5216 -137.04 629.447 99.211 21.6988 105.457 -1380.47 ENERGY: 584700 6425.6513 12258.8396 5035.3127 273.0568 -113562.3746 1272.9644 2.8659 0.0000 35568.0567 -52725.6273 311.6252 -88293.6840 -52536.5613 311.0870 -12453.7718 -98.0607 455577.7570 -34.0542 -31.6787 SMD 584800 -12.6508 -12.2093 3.61555 0 0 -283.86 PRESSURE: 584800 -11566.8 -506.939 273.393 -506.939 -11312.8 265.357 258.148 285.859 -13667.3 GPRESSURE: 584800 648.167 -135.644 210.598 -125.536 582.087 106.683 44.8482 -159.452 -1556.4 PRESSAVG: 584800 669.057 -69.4421 62.94 -69.4421 657.776 167.039 52.2921 180.355 -1288.32 GPRESSAVG: 584800 656.125 -63.5413 56.9216 -66.0851 659.049 157.881 42.6711 182.154 -1286.51 ENERGY: 584800 6371.6266 12360.6282 5104.5168 269.0035 -113451.9753 1421.4499 2.3498 0.0000 35304.5619 -52617.8386 309.3166 -87922.4005 -52432.5897 310.8930 -12182.2905 -108.7155 456727.6658 12.8389 9.5539 SMD 584900 -12.5838 -12.2473 4.03364 0 0 -312.978 PRESSURE: 584900 -11786.7 -461.395 -143.276 -461.395 -11201.1 225.174 -158.092 241.353 -13471.7 GPRESSURE: 584900 413.834 66.4386 -154.04 -105.946 719.387 36.7687 -157.406 28.8348 -1334.13 PRESSAVG: 584900 581.795 -107.781 23.0114 -107.781 694.649 99.5525 5.06722 119.883 -1235.53 GPRESSAVG: 584900 592.494 -115.873 34.6737 -101.241 688.595 108.009 8.35485 120.087 -1236.5 ENERGY: 584900 6455.9849 12193.8559 5029.9528 258.4220 -113406.5475 1375.6817 2.6112 0.0000 35554.2294 -52535.8097 311.5040 -88090.0391 -52355.4098 310.5899 -12153.1837 -66.9694 456899.6851 13.6387 14.8634 SMD 585000 -12.7766 -12.3173 4.05815 0 0 -314.75 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 585000 -10973.5 -314.697 -56.5066 -314.697 -10860.1 384.174 -78.7216 396.052 -13122.2 GPRESSURE: 585000 973.729 -45.5907 -263.654 49.9354 1237.43 385.957 -125.995 266.744 -702.495 PRESSAVG: 585000 623.84 -46.8624 -71.2885 -46.8624 644.097 118.017 -86.9662 131.86 -1165.54 GPRESSAVG: 585000 623.479 -42.6321 -76.1135 -58.0496 650.267 108.074 -74.8913 135.939 -1167.84 TIMING: 585000 CPU: 13593.6, 0.0232916/step Wall: 13593.6, 0.0232916/step, 35.0345 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 585000 6307.6256 12266.1924 5035.3361 248.8380 -113622.6935 1342.6243 3.4424 0.0000 35837.3029 -52581.3319 313.9842 -88418.6347 -52385.8375 311.5525 -11651.9256 502.8890 456908.9871 34.1330 35.3022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 585000 WRITING COORDINATES TO DCD FILE AT STEP 585000 WRITING COORDINATES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART VELOCITIES SMD 585100 -13.0034 -12.5732 4.44623 0 0 -341.783 PRESSURE: 585100 -11364.7 -420.486 -330.436 -420.486 -11546.7 73.0282 -343.237 82.4492 -12910 GPRESSURE: 585100 849.43 -136.579 -290.796 -111.224 730.963 150.427 -294.126 101.155 -669.757 PRESSAVG: 585100 693.078 -109.989 -32.1275 -109.989 558.553 172.393 -48.3621 181.811 -1222.24 GPRESSAVG: 585100 693.994 -109.385 -32.9035 -96.2835 563.437 184.506 -55.5074 175.361 -1223.22 ENERGY: 585100 6409.5990 12455.4102 5027.9929 263.2905 -113762.2657 1600.1995 2.2843 0.0000 35341.2118 -52662.2775 309.6377 -88003.4893 -52475.0976 311.4722 -11940.4711 303.5454 456610.0832 9.7967 11.4033 SMD 585200 -12.7463 -11.8799 4.51804 0 0 -346.842 PRESSURE: 585200 -11280.1 -311.142 -68.2508 -311.142 -11752.4 -41.424 -84.6704 -18.7933 -13706.1 GPRESSURE: 585200 818.605 -158.39 -51.2438 -289.303 484.884 129.993 94.6914 -100.846 -1390.86 PRESSAVG: 585200 689.345 -60.0624 -2.89749 -60.0624 483.032 46.4742 -14.8358 60.3751 -1191.09 GPRESSAVG: 585200 687.19 -53.2172 -5.20482 -76.8377 482.687 35.9714 -4.63857 68.7087 -1178.4 ENERGY: 585200 6403.1238 12386.8165 5015.8632 235.9840 -113479.6731 1245.2872 2.1131 0.0000 35518.8252 -52671.6600 311.1939 -88190.4852 -52481.2872 311.0402 -12246.2153 -29.1224 456759.7883 -6.2386 -2.8395 SMD 585300 -12.5669 -12.2389 4.25798 0 0 -328.843 PRESSURE: 585300 -12131.7 -390.275 -344.75 -390.275 -11583.5 57.5015 -372.675 87.1156 -13400 GPRESSURE: 585300 609.824 -438.296 -307.895 -257.221 619.225 158.48 -81.9282 127.043 -1293.49 PRESSAVG: 585300 720.927 -126.05 -44.8794 -126.05 534.699 15.2468 -67.8528 39.4736 -1215.93 GPRESSAVG: 585300 725.493 -128.548 -39.1067 -129.934 535.296 23.4413 -73.545 19.0959 -1221.58 ENERGY: 585300 6372.0547 12412.0494 4984.5524 249.7793 -113470.8972 1372.2427 4.5257 0.0000 35331.5157 -52744.1773 309.5528 -88075.6930 -52556.4355 310.7061 -12371.7359 -21.4816 456415.9349 13.2334 13.0710 SMD 585400 -12.9433 -11.8002 3.98658 0 0 -310.056 PRESSURE: 585400 -10956.4 -238.436 114.299 -238.436 -11463.9 60.2129 92.7231 91.1576 -12701 GPRESSURE: 585400 1545.36 -214.964 80.3107 -327.452 1069.13 98.3031 104.995 146.364 -612.646 PRESSAVG: 585400 588.575 -84.9757 -40.0581 -84.9757 480.614 11.2362 -61.7871 42.6645 -1105.26 GPRESSAVG: 585400 586.336 -93.1568 -40.2521 -80.3728 471.351 16.7301 -63.4584 56.5721 -1115.95 ENERGY: 585400 6478.7450 12300.8943 5036.4609 251.7692 -113735.1352 1542.5871 3.5974 0.0000 35313.5309 -52807.5503 309.3952 -88121.0812 -52622.3695 310.1314 -11707.1203 667.2825 455880.3921 -12.0229 -19.4218 SMD 585500 -13.1441 -11.8136 4.18796 0 0 -324.117 PRESSURE: 585500 -12001.7 332.226 -232.57 332.226 -12015.8 139.861 -253.458 166.062 -13798.3 GPRESSURE: 585500 130.129 106.796 -103.833 162.565 165.08 205.295 -141.921 285.529 -1512.26 PRESSAVG: 585500 733.156 -44.281 -67.3453 -44.281 484.841 -36.9077 -88.406 -10.3721 -1109.3 GPRESSAVG: 585500 725.968 -45.0555 -72.1758 -43.3327 494.419 -42.901 -84.7806 -13.1545 -1110.07 ENERGY: 585500 6434.4922 12220.8003 5009.9035 266.5803 -113444.6841 1357.9164 4.5507 0.0000 35245.7705 -52904.6702 308.8015 -88150.4408 -52713.2648 309.5323 -12605.2639 -405.6831 457268.5713 36.2332 36.7714 SMD 585600 -12.5472 -12.4325 4.08135 0 0 -316.779 PRESSURE: 585600 -10697.3 206.554 -125.318 206.554 -11401.7 151.054 -138.528 162.37 -13008.8 GPRESSURE: 585600 1177.58 92.7932 41.1008 110.796 710.541 142.663 -9.07537 206.943 -887.543 PRESSAVG: 585600 713.181 -21.4317 -25.3033 -21.4317 495.201 79.2012 -42.5969 93.2631 -1187.73 GPRESSAVG: 585600 715.156 -17.3538 -19.2155 -19.4758 482.136 84.2681 -46.6907 94.9288 -1183.34 ENERGY: 585600 6302.9511 12209.0342 5028.6949 247.0242 -113400.4831 1316.4915 2.6360 0.0000 35349.4602 -52944.1909 309.7100 -88293.6511 -52750.2802 308.8638 -11702.5951 333.5267 457686.8810 6.8843 4.6506 SMD 585700 -12.3255 -11.7576 4.11664 0 0 -319.301 PRESSURE: 585700 -11053.1 172.376 148.629 172.376 -11623.5 -276.171 129.637 -256.105 -12593.3 GPRESSURE: 585700 864.246 102.88 227.413 103.869 483.169 -255.412 283.152 20.4607 -638.628 PRESSAVG: 585700 692.081 -73.1536 -6.94702 -73.1536 439.045 93.4219 -23.4973 110.927 -1114.76 GPRESSAVG: 585700 695.028 -76.5731 -6.42111 -71.3094 435.948 82.7492 -32.6458 112.255 -1114.57 ENERGY: 585700 6336.9695 12199.4835 5091.3806 255.6960 -113427.2873 1384.6694 2.7469 0.0000 35144.0668 -53012.2746 307.9105 -88156.3414 -52825.7281 308.3605 -11756.6341 236.2623 457512.2572 5.4546 5.4679 SMD 585800 -12.7035 -11.2557 4.43796 0 0 -341.695 PRESSURE: 585800 -11570.8 163.116 159.532 163.116 -11703.1 25.3629 152.016 41.3972 -13379.6 GPRESSURE: 585800 548.806 123.822 228.487 104.657 447.935 89.4066 143.545 71.7073 -1316.46 PRESSAVG: 585800 740.658 8.79174 92.8162 8.79174 450.2 67.2244 81.2948 86.1548 -1220.69 GPRESSAVG: 585800 738.11 8.33653 78.2761 10.1619 463.214 82.9101 99.8596 81.332 -1210.63 ENERGY: 585800 6409.7639 12124.6753 5027.9337 267.6758 -113440.7190 1292.2724 1.5782 0.0000 35311.1190 -53005.7007 309.3741 -88316.8197 -52820.3388 308.6923 -12217.8019 -106.5733 457486.0004 -9.9441 -3.1009 SMD 585900 -13.1488 -11.6576 4.5287 0 0 -348.069 PRESSURE: 585900 -11830.1 -391.108 342.168 -391.108 -11351.9 215.479 331.285 225.836 -13426 GPRESSURE: 585900 447.208 -225.538 294.834 -365.3 472.705 169.143 213.887 149.089 -1295.01 PRESSAVG: 585900 615.09 -53.2117 10.7252 -53.2117 536.894 90.6192 0.198501 104.627 -1175.91 GPRESSAVG: 585900 618.559 -47.1486 21.0199 -53.0597 536.501 69.7427 -10.6382 113.301 -1179.3 ENERGY: 585900 6474.3960 12284.7474 4953.2251 261.8078 -113372.8067 1300.1459 1.0878 0.0000 35087.7546 -53009.6419 307.4171 -88097.3965 -52827.1316 308.7527 -12202.6760 -125.0333 457196.9294 -7.9756 -8.0784 SMD 586000 -13.0818 -12.6675 4.36683 0 0 -336.892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 586000 -11720 -138.611 51.9642 -138.611 -11606 32.0632 42.0175 43.5301 -13621.4 GPRESSURE: 586000 515.94 -60.3011 216.16 13.5193 514.912 -1.68576 191.674 -76.2357 -1631.35 PRESSAVG: 586000 659.309 -86.7672 53.8728 -86.7672 505.864 20.9539 43.361 30.122 -1169.11 GPRESSAVG: 586000 650.68 -83.2262 54.4193 -85.6809 508.822 39.649 33.577 21.721 -1178.45 TIMING: 586000 CPU: 13616.7, 0.0231897/step Wall: 13616.7, 0.0231897/step, 34.8747 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 586000 6394.8702 12254.3725 5012.4212 247.4106 -113057.4953 1130.3476 2.4453 0.0000 34995.0808 -53020.5470 306.6051 -88015.6279 -52838.2312 307.7877 -12315.8288 -200.1651 456628.3587 -1.3137 -6.3172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 586000 WRITING COORDINATES TO DCD FILE AT STEP 586000 WRITING COORDINATES TO RESTART FILE AT STEP 586000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 586000 FINISHED WRITING RESTART VELOCITIES SMD 586100 -13.2583 -12.1849 3.9924 0 0 -310.946 PRESSURE: 586100 -11624.5 -104.196 159.61 -104.196 -11359.3 427.089 154.311 433.564 -13124.2 GPRESSURE: 586100 714.368 18.8021 121.347 64.6203 771.141 267.764 91.3817 199.105 -1205.18 PRESSAVG: 586100 633.147 -73.4802 177.235 -73.4802 471.624 15.81 167.252 25.7237 -1095.79 GPRESSAVG: 586100 633.903 -87.9309 169.603 -73.7142 469.004 9.61178 177.637 26.1723 -1089.69 ENERGY: 586100 6388.4868 12235.5488 4975.3940 241.3789 -113139.8794 1173.4019 4.5839 0.0000 35018.4749 -53102.6100 306.8101 -88121.0850 -52914.8373 308.0689 -12036.0272 93.4425 456416.5128 2.9946 4.4060 SMD 586200 -12.9224 -11.3986 4.14812 0 0 -321.835 PRESSURE: 586200 -12218.7 94.7434 54.575 94.7434 -12173.8 81.3547 49.6673 92.1273 -13435.1 GPRESSURE: 586200 153.001 55.8254 54.7536 64.0911 66.8062 -7.72489 -38.2701 167.354 -1358.77 PRESSAVG: 586200 595.015 -132.285 -7.43136 -132.285 500.819 54.799 -11.6023 65.6968 -1155.76 GPRESSAVG: 586200 598.259 -121.059 4.36395 -136.828 500.489 58.5279 -22.196 72.5688 -1158.52 ENERGY: 586200 6461.1948 12247.1228 4964.4854 250.9277 -113504.8042 1448.1102 3.0539 0.0000 35116.4491 -53013.4601 307.6685 -88129.9092 -52832.7391 308.3605 -12609.1890 -379.6554 457171.7172 -19.9752 -19.9237 SMD 586300 -12.2927 -11.5109 4.1292 0 0 -320.59 PRESSURE: 586300 -12259.3 -131.148 301.305 -131.148 -11311.1 221.779 291.168 233.118 -13422.6 GPRESSURE: 586300 444.21 -125.907 162.819 21.3062 775.273 168.868 260.508 190.948 -1099.8 PRESSAVG: 586300 483.952 -86.4718 125.902 -86.4718 585.113 60.627 117.571 71.0793 -1058.63 GPRESSAVG: 586300 483.685 -97.3883 123.991 -83.3596 590.479 62.9057 135.444 73.9503 -1067.99 ENERGY: 586300 6402.7816 12342.4410 5007.3887 251.3804 -113526.5427 1322.0270 2.6711 0.0000 35091.8583 -53105.9945 307.4530 -88197.8528 -52924.0211 308.7048 -12330.9935 39.8928 457137.4859 3.4778 2.0579 SMD 586400 -12.1 -11.5565 4.3475 0 0 -335.827 PRESSURE: 586400 -11964.2 -19.8302 805.955 -19.8302 -11771 -89.1287 793.975 -75.7855 -12637.1 GPRESSURE: 586400 637.761 -180.819 463.479 20.4364 288.427 96.8031 712.995 101.593 -640.5 PRESSAVG: 586400 626.789 -91.5446 109.155 -91.5446 519.458 -60.5138 97.2249 -49.1549 -1093.69 GPRESSAVG: 586400 629.475 -81.8593 101.084 -100.941 521.577 -70.445 99.5878 -47.1527 -1089.42 ENERGY: 586400 6375.7842 12417.0701 5041.3354 240.8601 -113788.2031 1434.1534 2.6893 0.0000 35280.5285 -52995.7821 309.1060 -88276.3107 -52806.4733 309.2869 -12124.1031 95.2292 456279.8528 17.5184 20.5429 SMD 586500 -12.4109 -11.4237 4.3675 0 0 -337.285 PRESSURE: 586500 -11513.4 187.381 37.0967 187.381 -11359.5 -216.301 15.2709 -217.246 -12650.9 GPRESSURE: 586500 749.01 101.036 70.3732 -55.2634 792.969 -292.178 293.769 -30.8629 -448.604 PRESSAVG: 586500 481.583 -51.4629 95.9734 -51.4629 646.219 41.8861 81.3158 47.7139 -1109.52 GPRESSAVG: 586500 473.804 -47.1464 106.592 -64.3161 642.037 45.8542 68.7172 49.4552 -1100.84 ENERGY: 586500 6372.8405 12321.6707 4973.3691 251.1909 -113709.7038 1413.2962 2.6827 0.0000 35321.2370 -53053.4168 309.4627 -88374.6538 -52868.0974 309.4254 -11841.2465 364.4582 455712.4299 6.0947 4.9987 SMD 586600 -12.8049 -11.7411 4.43442 0 0 -342.005 PRESSURE: 586600 -11493.9 78.5638 265.66 78.5638 -12030.2 117.685 241.205 120.006 -13247.9 GPRESSURE: 586600 565.644 46.8343 183.49 -193.458 430.564 226.842 354.588 193.438 -1136.81 PRESSAVG: 586600 567.479 -49.8269 64.4028 -49.8269 631.261 115.464 43.393 115.807 -1107.44 GPRESSAVG: 586600 564.125 -60.0086 61.1906 -40.7642 631.785 113.44 50.7499 103.239 -1110.03 ENERGY: 586600 6306.6187 12242.4470 5057.1451 241.6875 -113652.2780 1492.0374 2.4549 0.0000 35243.1976 -53066.6898 308.7790 -88309.8875 -52871.2804 309.6224 -12257.3168 -46.8672 456371.1433 30.4320 28.6280 SMD 586700 -12.6031 -12.0564 4.16113 0 0 -323.086 PRESSURE: 586700 -11510.6 305.533 97.8481 305.533 -11239.1 34.6456 77.0886 46.7805 -13253 GPRESSURE: 586700 679.675 212.531 -18.444 84.2784 776.112 6.90701 -114.84 127.886 -1276.45 PRESSAVG: 586700 498.751 -24.2524 69.9829 -24.2524 550.757 201.896 49.9426 205.407 -1048.58 GPRESSAVG: 586700 495.825 -22.4059 80.1088 -16.9324 547.027 197.291 47.0665 222.909 -1049.69 ENERGY: 586700 6395.9674 12280.1955 4991.8428 263.9579 -113667.3701 1428.0873 2.2803 0.0000 35302.9723 -53002.0666 309.3027 -88305.0388 -52809.7368 309.4190 -12000.8647 59.7797 455464.9722 0.3077 -2.2788 SMD 586800 -11.9608 -11.9263 4.02356 0 0 -313.598 PRESSURE: 586800 -11459 57.4672 -140.317 57.4672 -11719.6 247.914 -155.792 257.33 -12935.3 GPRESSURE: 586800 924.215 -91.42 -37.4129 -97.3748 394.799 187.6 -293.816 125.602 -804.889 PRESSAVG: 586800 520.224 25.7743 10.172 25.7743 579.399 117.502 -4.48523 127.746 -1103.91 GPRESSAVG: 586800 533.86 24.4929 -8.18652 22.0185 577.275 119.828 -10.9672 129.335 -1103.4 ENERGY: 586800 6409.5664 12348.3486 5055.2274 259.7298 -113517.6983 1284.4754 2.4309 0.0000 35174.5690 -52983.3508 308.1777 -88157.9198 -52799.5267 309.7033 -12037.9775 171.3751 455828.9819 -1.4284 2.5795 SMD 586900 -12.225 -11.9661 3.92768 0 0 -307.006 PRESSURE: 586900 -11823.6 -56.34 -120.442 -56.34 -12130 128.599 -136.601 142.108 -13707.8 GPRESSURE: 586900 531.95 92.4711 194.183 -33.6501 271.109 -40.8582 87.1561 -197.899 -1520.47 PRESSAVG: 586900 670.984 -88.061 25.7706 -88.061 345.854 126.811 9.26778 140.952 -1003.12 GPRESSAVG: 586900 672.705 -77.3979 37.0577 -84.0033 351.429 131.687 18.332 129.124 -1012.79 ENERGY: 586900 6456.4034 12230.7548 5050.2489 243.0991 -113319.3775 1212.2391 1.9383 0.0000 35209.4875 -52915.2064 308.4836 -88124.6939 -52724.1175 309.5700 -12553.8094 -239.1379 455981.2227 4.5722 3.7809 SMD 587000 -12.615 -12.2388 4.48432 0 0 -345.75 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 587000 -11584.3 -291.09 -112.607 -291.09 -11902 -218.464 -127.915 -217.064 -13191 GPRESSURE: 587000 684.757 -290.93 -108.77 -215.678 472.585 -122.39 -130.778 -95.4358 -1197.49 PRESSAVG: 587000 679.195 -64.3958 46.6757 -64.3958 454.23 -62.8388 31.5414 -57.1531 -1094.89 GPRESSAVG: 587000 676.188 -74.5534 42.8311 -61.223 457.572 -64.5508 23.7077 -49.7363 -1092.98 TIMING: 587000 CPU: 13639.9, 0.0231558/step Wall: 13639.9, 0.0231558/step, 34.8174 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 587000 6455.5782 12150.6991 5056.3976 258.7931 -113535.4430 1264.1304 1.3521 0.0000 35479.2759 -52869.2165 310.8473 -88348.4924 -52682.6883 309.8354 -12225.7359 -13.3842 456353.4951 12.8456 13.5945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 587000 WRITING COORDINATES TO DCD FILE AT STEP 587000 WRITING COORDINATES TO RESTART FILE AT STEP 587000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 587000 FINISHED WRITING RESTART VELOCITIES SMD 587100 -12.1429 -11.7712 4.29252 0 0 -332.493 PRESSURE: 587100 -11752.1 -19.4292 -79.5302 -19.4292 -11707.6 327.851 -97.4802 324.892 -13527.7 GPRESSURE: 587100 701.195 -29.3482 -84.6109 -17.0575 755.553 208.816 -124.574 20.2499 -1480.16 PRESSAVG: 587100 746.544 -97.2455 68.5771 -97.2455 518.759 -63.7561 48.8705 -62.9213 -1173.39 GPRESSAVG: 587100 745.307 -95.4946 60.0344 -98.7487 516.144 -52.6433 48.4818 -57.4726 -1164.16 ENERGY: 587100 6422.4391 12371.9189 4998.3770 239.8272 -113601.9006 1288.6232 1.6611 0.0000 35401.1498 -52877.9043 310.1629 -88279.0541 -52691.2896 310.5004 -12329.1032 -7.8046 456163.2522 30.6365 32.4320 SMD 587200 -12.0931 -11.7551 3.79969 0 0 -298.322 PRESSURE: 587200 -11981.6 -121.459 217.822 -121.459 -12185.8 143.079 200.979 144.973 -13294.7 GPRESSURE: 587200 774.62 -240.092 160.563 -260.237 312.92 6.55803 51.3596 192.679 -1348.1 PRESSAVG: 587200 727.424 -140.719 94.5022 -140.719 405.798 6.94409 78.5974 3.66792 -1183.87 GPRESSAVG: 587200 729.016 -147.184 96.5069 -140.228 400.805 3.31896 74.8626 -7.67932 -1181.28 ENERGY: 587200 6414.2580 12357.0583 4990.8370 247.5297 -113197.4909 1118.1722 1.6361 0.0000 35220.4154 -52847.5843 308.5794 -88067.9997 -52659.1646 309.2472 -12487.3734 -86.8538 456056.6548 -16.8816 -17.1521 SMD 587300 -12.6533 -12.0447 4.04107 0 0 -315.162 PRESSURE: 587300 -11766.6 -595.877 69.9893 -595.877 -11138.8 -4.34294 52.4706 -1.11305 -12988.4 GPRESSURE: 587300 486.093 -467.784 -145.57 -228.826 927.474 102.603 -30.9982 222.579 -858.6 PRESSAVG: 587300 700.987 -243.82 107.099 -243.82 512.528 21.4914 90.3929 20.2064 -1127.61 GPRESSAVG: 587300 692.275 -228.4 111.052 -250.731 508.053 17.4568 93.2282 32.6915 -1136.57 ENERGY: 587300 6451.2275 12256.0915 5030.7285 254.5210 -113459.8327 1378.2144 2.1028 0.0000 35294.1537 -52792.7933 309.2254 -88086.9470 -52608.8381 309.9909 -11964.6174 184.9889 455593.0889 28.6346 21.2522 SMD 587400 -12.3923 -11.9428 4.19387 0 0 -325.848 PRESSURE: 587400 -11831 -91.1616 138.299 -91.1616 -11164 -311.004 114.574 -309.299 -13178.4 GPRESSURE: 587400 165.741 14.5219 -99.5213 20.4277 432.459 -90.0413 -78.3428 -69.3652 -1126.24 PRESSAVG: 587400 582.223 -242.181 181.853 -242.181 485.576 21.6304 157.339 28.2944 -1136.5 GPRESSAVG: 587400 577.364 -250.214 178.057 -231.019 487.843 25.6779 164.71 22.0904 -1133.68 ENERGY: 587400 6376.8469 12425.4233 5054.0147 252.1780 -113150.3835 1018.2945 3.8698 0.0000 35225.5711 -52794.1852 308.6245 -88019.7563 -52608.5881 310.2436 -12057.7787 -176.0130 455705.2936 -22.9013 -22.8257 SMD 587500 -12.8619 -11.8027 4.38451 0 0 -339.162 PRESSURE: 587500 -12005.6 -79.341 335.05 -79.341 -11850.6 245.517 318.757 242.622 -13762.2 GPRESSURE: 587500 440.507 -279.299 106.943 -115.666 52.4821 71.1059 124.884 107.104 -1594.06 PRESSAVG: 587500 623.539 -266.469 120.453 -266.469 485.198 90.2128 99.9185 86.6184 -1120.67 GPRESSAVG: 587500 642.842 -260.39 114.491 -259.285 492.268 93.9824 100.837 80.9448 -1122.28 ENERGY: 587500 6305.1072 12263.5368 5017.6264 259.4132 -113392.4694 1115.3315 3.4607 0.0000 35610.7156 -52817.2780 311.9989 -88427.9936 -52625.9459 310.8871 -12539.4862 -367.0231 455679.1927 -3.9785 4.2774 SMD 587600 -13.2061 -12.1036 4.68295 0 0 -359.967 PRESSURE: 587600 -11605.1 182.667 249.32 182.667 -11591.8 58.3094 228.907 66.7859 -13508.6 GPRESSURE: 587600 591.206 133.595 185.389 35.3049 371.917 -80.4772 -58.1114 44.0546 -1317.28 PRESSAVG: 587600 657.836 -131.424 149.682 -131.424 517.41 95.1714 127.934 94.3094 -1096.71 GPRESSAVG: 587600 651.229 -139.352 156.598 -146.43 518.41 82.5392 128.323 100.491 -1091.7 ENERGY: 587600 6326.0101 12245.3385 5076.3843 260.0675 -112956.2107 965.9437 3.3788 0.0000 35312.4842 -52766.6035 309.3860 -88079.0877 -52578.2380 310.3430 -12235.1726 -118.0526 457014.8603 26.1774 25.9808 SMD 587700 -13.1071 -12.116 4.29239 0 0 -332.901 PRESSURE: 587700 -11495.4 -213.543 -237.742 -213.543 -11918.5 -118.839 -264.079 -108.738 -13451.3 GPRESSURE: 587700 680.283 -193.356 -145.826 -264.629 629.644 -10.0951 -168.456 -135.459 -1276.77 PRESSAVG: 587700 594.338 -42.6598 18.1504 -42.6598 493.058 50.0333 -4.4604 60.5122 -1083.93 GPRESSAVG: 587700 591.895 -39.6169 14.0653 -45.4537 495.183 56.1252 -5.06254 58.3771 -1081.13 ENERGY: 587700 6464.7303 12315.5841 5028.6308 235.3132 -113533.6522 1374.1704 4.0723 0.0000 35303.5006 -52807.6503 309.3073 -88111.1510 -52623.4201 309.3006 -12288.3967 11.0530 455318.3117 1.1569 1.9829 SMD 587800 -12.7218 -12.0076 4.10912 0 0 -320.237 PRESSURE: 587800 -11563.4 -116.411 170.645 -116.411 -12002.3 241.381 150.622 259.224 -13490.3 GPRESSURE: 587800 1018.85 -31.5342 -12.5302 13.7446 463.597 221.904 85.355 207.841 -1173.43 PRESSAVG: 587800 722.841 -148.495 -26.8895 -148.495 392.289 67.5098 -49.0464 81.223 -1084.55 GPRESSAVG: 587800 719.37 -146.518 -24.476 -139.646 396.585 73.4187 -52.0724 86.2284 -1083.05 ENERGY: 587800 6339.4280 12377.1138 5070.5399 258.6013 -113525.4685 1230.3775 1.7969 0.0000 35507.2645 -52740.3466 311.0926 -88247.6111 -52553.6590 310.3804 -12351.9733 103.0036 455575.3163 10.1951 10.9686 SMD 587900 -12.8474 -11.5844 4.21362 0 0 -327.567 PRESSURE: 587900 -12321.7 9.07546 0.277202 9.07546 -12610.6 118.984 -20.4565 136.064 -14054.6 GPRESSURE: 587900 255.393 148.482 -64.0453 29.3099 -41.9907 89.9867 77.4406 -76.3693 -1504.87 PRESSAVG: 587900 686.112 -88.8474 -32.9661 -88.8474 486.825 273.865 -54.0569 292.613 -1136.09 GPRESSAVG: 587900 693.82 -90.9015 -29.1832 -85.8952 479.962 270.173 -49.1931 289.902 -1150.4 ENERGY: 587900 6420.9841 12264.4467 5012.0822 252.0980 -113273.7604 1059.4787 1.7111 0.0000 35533.4715 -52729.4881 311.3222 -88262.9596 -52541.9773 310.6199 -12995.6314 -430.4907 455912.3843 12.2823 7.7952 SMD 588000 -12.9913 -11.7019 4.15553 0 0 -323.6 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 588000 -11134.2 30.0277 404.882 30.0277 -11312 43.9205 376.566 64.7417 -13098.5 GPRESSURE: 588000 1105.45 -0.843343 381.326 48.937 1056.03 9.48898 406.738 109.285 -678.923 PRESSAVG: 588000 682.932 -122.127 1.78015 -122.127 519.069 85.6098 -25.3602 105.766 -1179.01 GPRESSAVG: 588000 675.876 -117.76 -1.37262 -122.006 513.999 83.7938 -36.456 99.5565 -1162.1 TIMING: 588000 CPU: 13663, 0.0231452/step Wall: 13663, 0.0231452/step, 34.795 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 588000 6468.9848 12268.6106 5022.8195 270.2867 -113510.4648 1277.9664 3.5704 0.0000 35369.0876 -52829.1388 309.8819 -88198.2264 -52646.9351 310.0621 -11848.1960 494.1881 454719.5756 7.6641 9.2575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 588000 WRITING COORDINATES TO DCD FILE AT STEP 588000 WRITING COORDINATES TO RESTART FILE AT STEP 588000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 588000 FINISHED WRITING RESTART VELOCITIES SMD 588100 -12.9007 -11.724 4.57671 0 0 -352.933 PRESSURE: 588100 -11274.8 -426.786 -63.9889 -426.786 -11546.7 350.258 -86.0461 362.212 -13087.4 GPRESSURE: 588100 668.14 -217.445 -135.271 -204.611 559.091 200.987 107.026 175.635 -1250.6 PRESSAVG: 588100 626.569 -132.072 -111.332 -132.072 508.669 132.112 -136.466 151.604 -1167.1 GPRESSAVG: 588100 626.244 -137.881 -113.134 -128.066 511.547 125.118 -137.577 143.9 -1180.01 ENERGY: 588100 6383.8895 12283.5612 4908.7233 261.8206 -113195.4719 989.0139 2.3379 0.0000 35508.2735 -52857.8520 311.1014 -88366.1255 -52673.8604 310.3584 -11969.6028 -7.7898 455552.7199 -10.6219 -14.0724 SMD 588200 -13.4033 -10.9202 4.55637 0 0 -351.59 PRESSURE: 588200 -11869.4 -92.553 98.4808 -92.553 -11460.5 51.0741 83.998 68.1652 -13205.9 GPRESSURE: 588200 639.05 8.47495 155.883 -40.4376 423.366 -147.842 267.417 -9.36439 -1110.65 PRESSAVG: 588200 636.211 -101.775 -81.9515 -101.775 557.047 94.9592 -102.308 107.813 -1205.76 GPRESSAVG: 588200 635.035 -103.705 -79.9808 -114.156 560.605 101.775 -89.1186 116.672 -1202.46 ENERGY: 588200 6479.3442 12242.2193 5062.9906 242.7545 -113241.3025 1144.1574 1.6436 0.0000 35166.4723 -52901.7205 308.1068 -88068.1928 -52725.9416 310.4139 -12178.6027 -16.0781 454877.0767 -4.1667 -2.2740 LDB: ============= START OF LOAD BALANCING ============== 13712.1 LDB: ============== END OF LOAD BALANCING =============== 13712.1 SMD 588300 -13.0671 -11.1713 4.07545 0 0 -318.245 PRESSURE: 588300 -11385.5 -136.188 332.703 -136.188 -11267.5 488.866 314.503 498.854 -13082.3 GPRESSURE: 588300 986.395 236.874 247.285 193.416 875.547 79.0816 88.7755 146.465 -1030.56 PRESSAVG: 588300 788.852 -83.7856 36.8883 -83.7856 581.312 104.108 19.2199 119.456 -1268.16 GPRESSAVG: 588300 802.637 -79.6773 39.9235 -79.663 575.979 102.13 8.29716 116.365 -1266.74 ENERGY: 588300 6425.5833 12250.6027 5065.8907 257.3963 -113606.3919 1481.0006 1.6362 0.0000 35231.2537 -52893.0283 308.6743 -88124.2820 -52714.2936 310.2286 -11911.7424 277.1278 454471.7093 33.9998 37.2932 LDB: ============= START OF LOAD BALANCING ============== 13714.4 LDB: TIME 13714.4 LOAD: AVG 1.53909 MAX 1.57192 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25742 LDB: TIME 13714.4 LOAD: AVG 1.53909 MAX 1.57192 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25742 LDB: ============== END OF LOAD BALANCING =============== 13714.4 SMD 588400 -12.4931 -11.4966 4.39333 0 0 -340.401 PRESSURE: 588400 -11456.8 174.421 30.4824 174.421 -11627.9 333.168 16.6502 337.18 -13178.7 GPRESSURE: 588400 777.822 120.711 9.37304 -27.2285 862.762 166.692 65.0672 89.294 -1134.07 PRESSAVG: 588400 690.558 16.683 74.0601 16.683 519.13 3.67695 57.0704 9.76082 -1195.67 GPRESSAVG: 588400 689.519 18.3382 69.9605 7.65728 526.353 6.08272 68.0288 9.26096 -1206.69 ENERGY: 588400 6418.5749 12094.3795 5068.2042 266.0841 -113254.6495 1292.6560 1.5093 0.0000 35250.8433 -52862.3983 308.8460 -88113.2415 -52672.9640 309.7260 -12087.7961 168.8370 455382.3667 4.6713 3.0615 SMD 588500 -12.6812 -11.7762 4.13081 0 0 -322.23 PRESSURE: 588500 -12092.7 -19.0163 190.903 -19.0164 -12056.7 -290.544 172.095 -287.586 -13123.5 GPRESSURE: 588500 448.705 -110.132 120.156 -3.20899 314.948 -286.633 86.916 -237.886 -1077.22 PRESSAVG: 588500 730.987 -37.4359 172.975 -37.4359 605.761 89.8115 155.55 91.9813 -1309.55 GPRESSAVG: 588500 725.866 -38.6259 167.428 -36.4292 604.814 89.8817 154.501 99.1182 -1305.37 ENERGY: 588500 6394.9528 12387.9671 5007.1575 247.7916 -113525.0953 1248.6288 2.5666 0.0000 35457.6636 -52778.3673 310.6580 -88236.0309 -52587.8243 310.3722 -12424.3071 -104.5234 455764.0854 9.0666 8.4358 SMD 588600 -13.1499 -11.5967 4.30577 0 0 -334.456 PRESSURE: 588600 -11509.4 275.341 215.436 275.341 -11647 -22.0795 202.099 -17.6388 -13164.1 GPRESSURE: 588600 798.249 226.764 378.193 164.797 444.378 -82.4672 309.34 -34.2677 -982.872 PRESSAVG: 588600 670.513 6.51681 64.0495 6.51681 503.342 -143.608 46.4838 -140.964 -1168.64 GPRESSAVG: 588600 669.555 -3.32609 73.7856 17.0146 504.074 -140.16 54.6837 -142.24 -1158.46 ENERGY: 588600 6362.1458 12298.6322 5014.1244 257.4032 -113322.0659 1291.0430 1.6759 0.0000 35372.5261 -52724.5154 309.9121 -88097.0415 -52531.8226 310.7367 -12106.8305 86.5849 456498.2452 1.7372 5.0549 SMD 588700 -12.64 -11.2347 4.41814 0 0 -342.333 PRESSURE: 588700 -12179.6 341.92 3.14042 341.92 -11083.4 -209.927 -2.2638 -208.328 -13382.6 GPRESSURE: 588700 484.296 -116.103 78.6979 88.5395 865.444 -163.684 127.918 -143.721 -1162.37 PRESSAVG: 588700 539.747 80.9316 135.934 80.9316 589.319 -18.8961 124.399 -11.2294 -1138.73 GPRESSAVG: 588700 539.122 82.7078 140.706 77.8525 581.38 -17.6186 110.182 -19.8843 -1142.24 ENERGY: 588700 6423.9824 12242.3487 5003.4473 257.4640 -113109.5307 1079.6871 1.0449 0.0000 35468.1387 -52633.4176 310.7498 -88101.5562 -52441.9201 310.7491 -12215.2130 62.4563 456201.5865 -3.2213 -7.2462 SMD 588800 -12.7817 -11.1866 4.10699 0 0 -320.784 PRESSURE: 588800 -11265.4 59.2311 94.8963 59.2311 -11519.8 74.5886 91.7111 78.6638 -13301.4 GPRESSURE: 588800 1047.41 -154.339 40.9413 -118.602 581.658 106.344 141.261 104.379 -1208.38 PRESSAVG: 588800 588.103 66.3518 143.397 66.3518 429.514 48.1666 141.28 52.0597 -1099.35 GPRESSAVG: 588800 590.299 67.3063 138.788 59.8439 430.055 32.5709 144.334 51.4353 -1104.69 ENERGY: 588800 6355.0413 12405.3276 5066.1451 252.3738 -113100.0852 1068.7521 1.5022 0.0000 35265.7921 -52685.1508 308.9769 -87950.9428 -52499.1635 310.8133 -12028.8800 140.2294 455719.9409 -27.2437 -28.1121 SMD 588900 -12.7874 -11.9739 4.25968 0 0 -331.462 PRESSURE: 588900 -11470.3 88.8478 -56.3999 88.8478 -11149.3 120.977 -54.7816 116.451 -13631.6 GPRESSURE: 588900 645.99 70.085 -119.515 -14.5501 626.793 84.4416 218.324 232.837 -1629.94 PRESSAVG: 588900 671.885 107.35 90.6204 107.35 507.123 0.537166 88.7037 1.2243 -1222.43 GPRESSAVG: 588900 672.327 110.797 88.1206 111.007 508.698 9.29451 90.2062 4.14244 -1220.09 ENERGY: 588900 6416.9542 12171.1169 5005.0615 267.6989 -113141.1722 1115.0368 0.7200 0.0000 35445.4767 -52719.1072 310.5512 -88164.5838 -52533.8020 310.8217 -12083.7579 -119.0522 456064.6501 -14.4748 -13.0211 SMD 589000 -13.4271 -11.6635 4.49284 0 0 -347.732 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 589000 -11446.9 338.874 123.441 338.874 -11198.6 225.724 123.963 214.351 -12730.4 GPRESSURE: 589000 529.729 60.16 269.272 88.8695 697.423 120.683 205.41 -166.16 -755.96 PRESSAVG: 589000 576.046 79.353 15.3226 79.353 598.347 120.659 14.5252 110.181 -1180.1 GPRESSAVG: 589000 567.027 74.4686 18.2601 81.65 601.228 120.685 12.8577 114.65 -1179.14 TIMING: 589000 CPU: 13686.2, 0.0231863/step Wall: 13686.2, 0.0231863/step, 34.8503 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 589000 6364.3880 12343.6939 5013.7353 235.9347 -113032.7421 1161.0557 1.0844 0.0000 35082.7156 -52830.1345 307.3729 -87912.8501 -52646.2425 310.3678 -11791.9709 157.0640 456614.5864 -1.9010 -3.6284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 589000 WRITING COORDINATES TO DCD FILE AT STEP 589000 WRITING COORDINATES TO RESTART FILE AT STEP 589000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 589000 FINISHED WRITING RESTART VELOCITIES SMD 589100 -13.9851 -11.3533 4.96769 0 0 -380.793 PRESSURE: 589100 -11240.1 335.379 250.578 335.379 -11519.7 264.858 247.194 256.302 -13213.2 GPRESSURE: 589100 1059.65 130.899 199.051 59.5222 739.518 92.541 277.543 156.087 -868.402 PRESSAVG: 589100 647.674 63.3962 27.2874 63.3962 466.427 96.2541 25.6171 88.5983 -1217.13 GPRESSAVG: 589100 665.588 65.0764 25.4268 58.5326 467.913 84.6744 18.43 97.0364 -1215.26 ENERGY: 589100 6369.4752 12207.7029 5038.9200 239.1431 -113625.7603 1502.9958 1.3922 0.0000 35376.7760 -52889.3552 309.9493 -88266.1312 -52698.9741 310.3281 -11991.0177 310.2545 455321.3743 -34.3437 -27.2531 SMD 589200 -13.1445 -11.2323 4.57361 0 0 -353.482 PRESSURE: 589200 -11116.6 -12.329 323.324 -12.329 -11500.8 189.119 321.155 189.184 -13791 GPRESSURE: 589200 751.21 31.5965 126.896 -114.38 774.267 55.7369 142.73 237.547 -1476.61 PRESSAVG: 589200 716.516 136.529 135.067 136.529 615.504 128.448 132.7 124.09 -1370.31 GPRESSAVG: 589200 705.855 133.424 134.604 145.049 617.054 134.545 145.063 114.531 -1366.36 ENERGY: 589200 6356.3328 12297.0772 5097.6141 258.6605 -113486.0207 1257.3531 0.3183 0.0000 35398.0434 -52820.6213 310.1356 -88218.6647 -52635.3056 310.0429 -12136.1193 16.2894 455729.1016 -12.7650 -14.4830 SMD 589300 -12.3797 -11.7058 4.12408 0 0 -322.318 PRESSURE: 589300 -11891.2 184.807 585.67 184.807 -11793.7 199.044 592.748 201.045 -14169.2 GPRESSURE: 589300 274.628 173.639 310.724 -29.292 485.714 173.114 537.325 27.5671 -1896.85 PRESSAVG: 589300 707.349 103.599 170.958 103.599 659.243 102.634 170.079 100.732 -1232.07 GPRESSAVG: 589300 710.638 111.842 170.763 105.45 654.539 105.639 161.733 98.4554 -1235.18 ENERGY: 589300 6444.0242 12190.9917 5003.2356 244.2053 -113339.1036 1078.6060 0.6811 0.0000 35531.4912 -52845.8685 311.3048 -88377.3597 -52651.0878 310.5610 -12618.0590 -378.8370 455325.9631 44.8404 43.3326 SMD 589400 -12.3109 -11.605 3.90684 0 0 -307.295 PRESSURE: 589400 -11608.5 -126.022 74.5075 -126.022 -11327.9 -70.978 80.9413 -66.0747 -13396.9 GPRESSURE: 589400 602.141 -133.821 197.368 120.83 729.758 -300.717 177.098 -191.39 -1068.28 PRESSAVG: 589400 626.344 -29.617 235.907 -29.617 567.446 -46.7421 242.305 -41.4935 -1212.3 GPRESSAVG: 589400 631.202 -31.256 239.301 -33.1117 570.49 -53.0776 251.082 -36.7324 -1213.27 ENERGY: 589400 6315.2595 12129.6617 5004.1167 261.8363 -113057.2596 1100.0818 1.1804 0.0000 35392.7863 -52852.3368 310.0896 -88245.1232 -52665.6297 310.5737 -12111.0953 87.8719 455842.1836 -6.1696 -3.8582 SMD 589500 -12.6478 -11.6114 4.36482 0 0 -339.184 PRESSURE: 589500 -11751.8 51.4493 -138.811 51.4493 -11797.7 -323.327 -133.863 -317.215 -14071.5 GPRESSURE: 589500 533.832 208.412 -102.966 195.013 292.267 -231.285 -184.1 -214.932 -1739.62 PRESSAVG: 589500 664.05 -22.2151 47.0706 -22.2151 635 -45.0212 51.7728 -41.2442 -1286.34 GPRESSAVG: 589500 662.509 -14.6865 45.7826 -28.6201 631.26 -29.56 52.532 -51.196 -1287.34 ENERGY: 589500 6477.2574 12309.1946 5009.6013 250.5742 -113451.5898 1180.7538 1.4539 0.0000 35225.0341 -52997.7207 308.6198 -88222.7547 -52814.6358 309.8301 -12540.3306 -304.5065 454960.2597 4.2355 2.1422 SMD 589600 -13.2046 -11.6481 4.31157 0 0 -335.554 PRESSURE: 589600 -11209.3 -148.903 129.272 -148.903 -12036.5 -285.69 121.992 -271.675 -13888.1 GPRESSURE: 589600 816.238 -64.0928 -9.37911 -58.0735 477.237 -180.813 -187.985 -103.753 -1740.62 PRESSAVG: 589600 767.464 -19.016 71.7088 -19.016 577.666 -22.4425 70.663 -12.9911 -1316.6 GPRESSAVG: 589600 762.727 -13.5761 69.2605 -15.633 581.581 -26.6505 59.3386 -3.59635 -1318.87 ENERGY: 589600 6383.4142 12219.2265 5024.6363 224.5475 -113622.0240 1320.2334 1.7023 0.0000 35420.5876 -53027.6763 310.3332 -88448.2639 -52845.1707 309.7867 -12377.9641 -149.0492 455061.9225 9.5088 8.4799 SMD 589700 -12.9314 -11.8914 4.17969 0 0 -326.46 PRESSURE: 589700 -11509 -125.351 27.9821 -125.351 -11759.9 93.2638 15.0768 106.653 -12901.2 GPRESSURE: 589700 796.844 -120.53 59.3907 -68.8793 611.354 95.5059 -2.69215 145.009 -934.382 PRESSAVG: 589700 739.507 -19.0329 101.653 -19.0329 668.386 -58.1501 91.7782 -47.1483 -1376.01 GPRESSAVG: 589700 739.863 -21.0159 110.541 -22.7144 670.522 -66.0945 93.2839 -50.7755 -1375.57 ENERGY: 589700 6445.2833 12303.7177 5041.9194 243.3126 -113757.5255 1346.5088 1.3768 0.0000 35417.7111 -52957.6959 310.3080 -88375.4070 -52773.2415 310.5885 -12056.6899 157.9388 454763.7448 10.6271 11.6037 SMD 589800 -12.8802 -12.1694 4.25947 0 0 -332.073 PRESSURE: 589800 -11532.1 -303.972 422.562 -303.972 -11572.8 -34.8953 416.003 -37.3879 -12842.2 GPRESSURE: 589800 953.175 -110.899 461.387 -14.4812 604.001 142.971 137.014 72.6351 -616.505 PRESSAVG: 589800 653.822 -31.7211 169.323 -31.7211 636.441 -101.95 158.634 -97.5443 -1235.79 GPRESSAVG: 589800 664.31 -37.7328 165.862 -23.645 634.794 -96.8433 159.768 -94.4466 -1239.92 ENERGY: 589800 6423.8109 12257.7693 5036.6980 245.7934 -113708.3813 1412.1318 1.4265 0.0000 35361.2708 -52969.4806 309.8135 -88330.7513 -52783.3895 309.9098 -11982.3776 313.5568 455385.4027 18.1589 19.7265 SMD 589900 -13.1772 -11.9302 4.1891 0 0 -327.253 PRESSURE: 589900 -12411.3 -69.6181 151.241 -69.6181 -11620 -188.198 148.888 -190.59 -14005.3 GPRESSURE: 589900 224.212 61.6275 211.739 135.524 354.985 -178.297 179.337 -274.645 -1753.6 PRESSAVG: 589900 656.679 106.9 214.349 106.9 543.521 -46.4583 213.558 -51.8227 -1223.65 GPRESSAVG: 589900 652.483 105.664 210.445 84.1628 534.098 -36.333 220.135 -48.0263 -1214.99 ENERGY: 589900 6570.4909 12301.8052 4999.0468 258.7232 -113076.1610 971.8651 0.8384 0.0000 35057.7105 -52915.6809 307.1539 -87973.3914 -52736.5554 309.6297 -12678.8613 -391.4668 456917.6542 -7.8152 -9.4681 SMDTITLE: TS CURRENT_POSITION FORCE SMD 590000 -12.6819 -12.0444 4.13775 0 0 -323.755 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 590000 -11772.5 190.866 283.388 190.866 -10983.1 140.938 283.03 132.691 -13148.4 GPRESSURE: 590000 820.348 130.333 84.9286 68.9547 915.486 171.711 179.583 -75.3964 -952.811 PRESSAVG: 590000 534.36 -0.267654 116.091 -0.267654 602.345 47.9438 114.115 44.2044 -1138.44 GPRESSAVG: 590000 528.783 -5.10333 111.472 14.9638 616.971 41.5979 102.826 43.7253 -1141.23 TIMING: 590000 CPU: 13709.5, 0.0232897/step Wall: 13709.5, 0.0232897/step, 34.9993 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590000 6450.2046 12257.3120 4972.6700 251.2386 -113500.2116 1410.3581 0.9191 0.0000 35250.3474 -52907.1619 308.8416 -88157.5092 -52722.3641 309.1908 -11968.0043 261.0078 455896.7563 -0.5780 1.5085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 590000 WRITING COORDINATES TO DCD FILE AT STEP 590000 WRITING COORDINATES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART VELOCITIES SMD 590100 -13.0281 -12.409 4.06663 0 0 -318.883 PRESSURE: 590100 -12096.7 265.241 73.9191 265.241 -11300.1 26.2943 72.265 19.5438 -13094.8 GPRESSURE: 590100 735.647 27.4937 1.25547 4.81748 730.24 277.057 9.55626 132.365 -1002.95 PRESSAVG: 590100 457.079 -65.1779 181.534 -65.1779 633.393 92.8423 182.762 85.6385 -1132.39 GPRESSAVG: 590100 460.513 -53.5152 191.143 -67.3714 628.595 89.1718 183.494 71.362 -1130.37 ENERGY: 590100 6397.1361 12239.7154 4973.0091 247.7256 -113578.7004 1403.9438 0.4178 0.0000 35369.6585 -52947.0941 309.8870 -88316.7526 -52757.3028 310.0276 -12163.8435 154.3134 455366.2415 -13.9723 -13.7536 SMD 590200 -13.6102 -12.1657 4.27152 0 0 -333.188 PRESSURE: 590200 -11898.8 38.0899 98.1185 38.0899 -11402.3 -16.0671 97.848 -31.4221 -13429 GPRESSURE: 590200 660.153 -122.607 -90.5363 -164.903 747.244 50.0315 104.415 51.9657 -1298.65 PRESSAVG: 590200 594.589 -25.8673 85.6393 -25.8673 672.856 40.5206 84.1949 28.4466 -1222.67 GPRESSAVG: 590200 587.525 -42.915 74.4145 -24.7239 671.08 34.0096 96.2474 40.2969 -1224.49 ENERGY: 590200 6268.1313 12412.5322 4932.8761 255.0297 -113318.6342 1217.9895 1.1874 0.0000 35234.3751 -52996.5129 308.7017 -88230.8880 -52811.9353 309.4419 -12243.3487 36.2481 456336.1186 14.9261 11.3720 SMD 590300 -13.8084 -12.2384 4.23511 0 0 -330.727 PRESSURE: 590300 -12411.8 46.8319 603.203 46.8319 -12174.2 -188.525 595.958 -201.942 -13546.6 GPRESSURE: 590300 -12.2238 55.3353 355.473 125.433 -19.0607 -199.301 407.489 -161.166 -1507.57 PRESSAVG: 590300 503.572 64.6551 210.047 64.6551 684.093 47.7015 205.792 31.9422 -1195.3 GPRESSAVG: 590300 507.395 72.3339 215.064 62.7511 679.622 51.8253 203.325 35.6611 -1193.9 ENERGY: 590300 6322.5463 12335.1212 4988.0375 264.6978 -113276.4765 1043.1631 1.6706 0.0000 35359.1335 -52962.1065 309.7947 -88321.2401 -52770.1146 309.1069 -12710.8529 -512.9510 456858.9106 -2.5449 -2.2953 SMD 590400 -13.2707 -12.118 4.10411 0 0 -321.695 PRESSURE: 590400 -11934.4 -13.5451 178.387 -13.5451 -11275.3 269.66 172.894 250.987 -13781.8 GPRESSURE: 590400 500.584 9.19503 60.6803 59.5204 902.189 -153.22 166.955 -73.1113 -1324.04 PRESSAVG: 590400 491.414 31.7897 213.728 31.7897 632.256 40.5994 207.748 23.9405 -1091.08 GPRESSAVG: 590400 482.473 35.9691 213.778 23.2266 636.499 44.3854 201.25 14.7137 -1091.06 ENERGY: 590400 6444.3794 12301.8341 5058.2791 260.0765 -113733.8422 1350.0833 2.4992 0.0000 35314.8728 -53001.8179 309.4070 -88316.6907 -52822.7712 309.7789 -12330.4999 26.2429 455557.6791 10.8632 9.3032 SMD 590500 -13.4442 -11.9025 4.16406 0 0 -325.93 PRESSURE: 590500 -12097.3 345.573 441.265 345.573 -11854.1 459.221 438.085 436.367 -13368.1 GPRESSURE: 590500 430.31 376.9 136.035 310.541 210.615 178.648 166.93 1.98674 -1220.53 PRESSAVG: 590500 531.067 89.2209 29.9661 89.2209 560.206 -0.53742 27.9411 -19.0015 -1111.46 GPRESSAVG: 590500 534.601 85.3506 23.8318 100.903 561.557 -4.34175 23.3446 -14.2779 -1113.67 ENERGY: 590500 6500.0916 12286.6299 4978.9084 233.0299 -113206.9929 1123.2941 2.0488 0.0000 35103.2603 -52979.7298 307.5529 -88082.9901 -52809.2080 310.4227 -12439.8568 -193.2013 455895.9486 -6.7286 -5.8362 SMD 590600 -12.9832 -11.8112 4.15056 0 0 -325.062 PRESSURE: 590600 -11803.7 265.182 582.876 265.182 -11541 106.978 584.756 91.9342 -12970 GPRESSURE: 590600 454.391 222.344 205.527 119.056 432.899 45.418 188.368 56.2423 -932.689 PRESSAVG: 590600 527.013 101.023 213.572 101.023 465.433 -44.8114 213.549 -65.629 -960.147 GPRESSAVG: 590600 529.285 102.869 212.103 89.0779 470.683 -45.8734 229.062 -69.7833 -965.867 ENERGY: 590600 6324.5953 12337.9399 5010.6273 238.3670 -113353.4846 1288.1776 2.0034 0.0000 35174.3892 -52977.3848 308.1761 -88151.7741 -52791.8556 308.8229 -12104.8684 -15.1332 455389.5051 10.7661 11.3666 SMD 590700 -13.1291 -11.6229 4.00665 0 0 -315.133 PRESSURE: 590700 -11451.6 252.351 795.743 252.351 -11949.6 -372.333 794.151 -379.392 -13027.1 GPRESSURE: 590700 655.562 232.708 288.353 86.9182 270.995 -220.135 363.728 -162.301 -843.774 PRESSAVG: 590700 571.979 50.4565 167.726 50.4565 399.54 -209.968 168.385 -222.289 -985.791 GPRESSAVG: 590700 564.539 45.0339 174.39 67.111 400.647 -192.238 163.185 -226.839 -980.137 ENERGY: 590700 6364.1019 12284.8018 5025.8811 234.8569 -113536.8180 1247.8688 1.9823 0.0000 35375.7231 -53001.6022 309.9401 -88377.3253 -52809.7260 309.3433 -12142.8014 27.5939 455120.3851 -4.7574 -4.9838 SMD 590800 -13.2021 -12.2693 4.29315 0 0 -335.107 PRESSURE: 590800 -11835 91.2816 73.3261 91.2816 -11530.7 -135.484 57.7291 -133.89 -12857.2 GPRESSURE: 590800 272.891 45.0203 5.83389 58.4531 821.62 -167.598 63.1233 -210.901 -918.72 PRESSAVG: 590800 455.131 44.5109 122.643 44.5109 585.29 -92.6738 112.029 -91.6345 -1091.97 GPRESSAVG: 590800 468.428 39.8617 116.75 42.8809 578.88 -99.9752 109.705 -81.8004 -1098.94 ENERGY: 590800 6368.5468 12138.6458 4997.4527 244.5189 -113375.6522 1254.0847 2.5081 0.0000 35342.3589 -53027.5364 309.6478 -88369.8952 -52836.7009 309.7465 -12074.3015 58.5970 455985.9406 -17.1820 -17.2096 SMD 590900 -13.1307 -12.3278 4.12648 0 0 -323.597 PRESSURE: 590900 -11340.1 255.596 177.291 255.596 -11628.2 -74.1762 165.693 -68.9606 -12822.9 GPRESSURE: 590900 735.121 122.005 146.334 71.2667 700.12 -137.719 236.804 -21.0272 -591.884 PRESSAVG: 590900 553.723 114.93 63.803 114.93 458.751 -55.1754 51.6894 -53.2884 -990.104 GPRESSAVG: 590900 550.91 118.175 69.3647 101.139 455.05 -53.6537 56.3474 -59.1545 -988.942 ENERGY: 590900 6379.2201 12285.9093 5038.2036 254.3500 -113384.2602 1156.7131 1.9828 0.0000 35241.4567 -53026.4246 308.7637 -88267.8813 -52835.9013 309.6477 -11930.3938 281.1191 455256.5332 7.4567 5.6728 SMD 591000 -13.0335 -12.2182 4.29451 0 0 -335.341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 591000 -11309.7 -115.269 252.619 -115.269 -11666.9 245.06 241.268 258.995 -13334.4 GPRESSURE: 591000 548.135 -150.386 -0.903831 -277.277 457.701 39.0654 93.4991 272.451 -1173.9 PRESSAVG: 591000 632.591 73.3879 65.6256 73.3879 508.832 133.14 52.0542 143.521 -1142 GPRESSAVG: 591000 631.295 68.7854 76.1271 88.2753 514.779 124.666 48.0722 142.248 -1146.28 TIMING: 591000 CPU: 13732.9, 0.0233746/step Wall: 13732.9, 0.0233746/step, 35.1203 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 591000 6384.8231 12245.3653 5030.4925 260.6193 -113420.2257 1250.2195 1.6498 0.0000 35276.2580 -52970.7984 309.0686 -88247.0564 -52784.9960 309.1585 -12103.6415 -56.0204 455127.0734 -0.1918 -0.0673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 591000 WRITING COORDINATES TO DCD FILE AT STEP 591000 WRITING COORDINATES TO RESTART FILE AT STEP 591000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 591000 FINISHED WRITING RESTART VELOCITIES SMD 591100 -12.5398 -12.1453 4.13534 0 0 -324.351 PRESSURE: 591100 -11786.7 -57.406 98.9855 -57.406 -11391.4 444.221 76.4925 460.302 -12564.2 GPRESSURE: 591100 595.788 -242.591 -142.754 -416.723 768.253 277.997 73.4374 119.527 -587.272 PRESSAVG: 591100 605.574 -29.4719 -14.8449 -29.4719 531.347 64.6624 -29.9162 79.2378 -1030.54 GPRESSAVG: 591100 605.543 -12.359 -19.7213 -43.7742 528.794 73.1178 -34.5499 79.6404 -1028.82 ENERGY: 591100 6330.6088 12229.3485 4984.6069 245.5849 -113287.6573 1294.4746 2.1124 0.0000 35250.0469 -52950.8744 308.8390 -88200.9214 -52772.5079 309.0886 -11914.1317 258.9229 454733.6616 35.4618 35.1710 SMD 591200 -12.8783 -11.9711 4.29088 0 0 -335.228 PRESSURE: 591200 -11720.7 -61.4053 78.0096 -61.4053 -11878.1 237.999 56.4675 255.001 -13055.2 GPRESSURE: 591200 676.689 -30.3368 39.7441 -100.819 184.879 99.6318 -92.961 258.073 -1090.93 PRESSAVG: 591200 621.776 -25.6464 75.1286 -25.6464 486.897 28.312 54.4612 43.4291 -1140.58 GPRESSAVG: 591200 620.982 -38.862 66.6396 -22.5037 490.156 15.135 63.0991 43.5542 -1131.11 ENERGY: 591200 6391.3290 12269.0535 5013.5228 243.4939 -113372.8244 1237.1720 2.5343 0.0000 35234.0809 -52981.6381 308.6991 -88215.7190 -52796.3518 309.9219 -12218.0138 -76.4539 454934.8270 -10.6345 -6.6559 SMD 591300 -13.0411 -12.022 4.33272 0 0 -338.204 PRESSURE: 591300 -11989.8 -65.0997 -89.9734 -65.0997 -11891.4 -232.682 -101.222 -223.203 -13173.1 GPRESSURE: 591300 583.474 -29.973 33.123 -93.3046 436.77 -35.2222 -86.7178 -54.4618 -910.941 PRESSAVG: 591300 588.837 -31.5908 -34.4893 -31.5908 420.794 -34.8733 -48.0284 -20.6458 -974.973 GPRESSAVG: 591300 594.114 -31.2795 -15.1865 -27.5583 417.085 -29.0153 -54.9437 -11.928 -976.988 ENERGY: 591300 6420.9917 12114.3095 5045.7010 241.5899 -113637.2289 1374.8821 1.2297 0.0000 35393.0862 -53045.4388 310.0922 -88438.5250 -52860.8702 310.3988 -12351.4387 36.4341 455328.8601 11.5528 11.4036 SMD 591400 -12.922 -12.483 4.3989 0 0 -342.872 PRESSURE: 591400 -12317.7 104.643 -166.571 104.643 -12060.4 -241.967 -174.504 -237.329 -13247.9 GPRESSURE: 591400 261.837 -44.9393 -38.0175 24.026 166.526 -90.7659 -34.5841 -82.3281 -1293.02 PRESSAVG: 591400 573.744 8.93583 -19.3142 8.93583 506.115 -31.8475 -29.0586 -24.4642 -1018.6 GPRESSAVG: 591400 566.439 9.53648 -37.6599 4.78596 511.054 -27.7025 -32.6604 -26.3682 -1025.26 ENERGY: 591400 6366.5407 12225.2320 5048.2144 256.1312 -113474.9402 1214.3071 1.1520 0.0000 35305.7387 -53057.6240 309.3269 -88363.3627 -52865.8397 309.3424 -12541.9682 -288.2186 455801.9121 20.4205 17.4104 SMD 591500 -13.5534 -12.1147 4.17369 0 0 -327.294 PRESSURE: 591500 -11702.3 -45.6944 253.102 -45.6944 -12341.7 191.406 252.953 204.897 -12986.3 GPRESSURE: 591500 590.283 -213.888 87.0977 -154.705 138.344 58.6374 175.941 132.66 -1065.26 PRESSAVG: 591500 530.53 -106.852 26.1059 -106.852 431.385 20.7569 25.4359 30.7755 -953.818 GPRESSAVG: 591500 534.628 -108.843 32.5855 -100.534 421.868 9.32771 24.4368 30.5583 -953.123 ENERGY: 591500 6357.5355 12236.0757 5025.3538 232.7358 -113237.0434 1081.8681 1.3313 0.0000 35276.6689 -53025.4744 309.0722 -88302.1432 -52835.6771 309.5504 -12343.4372 -112.2102 455805.9108 2.6988 1.1244 SMD 591600 -13.2879 -11.7445 4.4901 0 0 -349.347 PRESSURE: 591600 -11896.7 -246.549 267.228 -246.549 -11547.2 203.405 262.914 219.146 -13059.5 GPRESSURE: 591600 256.911 -198.896 -41.4191 -310.593 624.47 140.94 84.3941 73.4703 -1023.21 PRESSAVG: 591600 643.956 -75.9056 -13.2834 -75.9056 430.039 75.1299 -15.2569 92.1731 -1014.66 GPRESSAVG: 591600 635.303 -76.7338 -9.85297 -84.5816 435.204 85.097 -0.219923 85.9624 -1010.53 ENERGY: 591600 6336.0687 12201.2676 5056.8509 258.3999 -113387.2904 1179.8566 1.3654 0.0000 35250.2553 -53103.2258 308.8408 -88353.4812 -52915.2068 309.6674 -12167.7920 -47.2755 455642.4111 19.7780 19.9940 SMD 591700 -12.5959 -11.8663 4.39459 0 0 -342.781 PRESSURE: 591700 -11927.8 -10.5978 137.08 -10.5978 -12202.9 393.099 132.439 419.926 -13608.2 GPRESSURE: 591700 316.28 -64.9501 -53.6308 -72.7297 70.4233 247.482 -27.1922 449.225 -1631.25 PRESSAVG: 591700 634.666 -134.507 20.4628 -134.507 480.508 18.4091 16.6003 39.6029 -1084.35 GPRESSAVG: 591700 639.972 -137.069 5.2144 -131.477 474.593 14.324 4.46779 41.9402 -1081.1 ENERGY: 591700 6411.7161 12207.0153 5071.9262 256.9573 -113269.4512 1134.2003 1.7073 0.0000 35153.8555 -53032.0731 307.9962 -88185.9286 -52838.9287 308.6050 -12579.6114 -414.8497 455911.0066 10.2757 11.1541 SMD 591800 -12.6303 -11.6037 4.27741 0 0 -334.709 PRESSURE: 591800 -10901.3 -284.7 -240.744 -284.7 -12037.4 18.8492 -247.326 40.8461 -12434.8 GPRESSURE: 591800 954.97 -70.7437 -132.626 -140.361 472.271 -41.9643 50.0957 42.0628 -466.09 PRESSAVG: 591800 639.244 -169.762 -92.8113 -169.762 427.913 104.681 -101.186 125.67 -1051.15 GPRESSAVG: 591800 642.83 -165.818 -87.4623 -168.716 438.201 98.3378 -100.992 134.996 -1057.35 ENERGY: 591800 6357.7137 12262.6967 5026.5906 241.3495 -113266.1979 1139.9061 2.2140 0.0000 35162.4132 -53073.3141 308.0712 -88235.7273 -52881.0901 309.0602 -11791.1554 320.3836 454771.9194 5.3344 7.8924 SMD 591900 -12.6833 -11.8684 4.32782 0 0 -338.28 PRESSURE: 591900 -11646 -182.728 -132.312 -182.728 -12274.9 -166.619 -129.435 -147.182 -13409.9 GPRESSURE: 591900 527.062 28.2491 -55.6897 11.1649 315.387 -92.617 -32.067 -129.632 -1369.8 PRESSAVG: 591900 694.456 -166.907 -64.5061 -166.907 401.518 -70.9673 -65.193 -49.8122 -1137.06 GPRESSAVG: 591900 685.788 -166.026 -50.4153 -169.981 398.834 -56.7345 -75.4903 -65.1921 -1129.67 ENERGY: 591900 6318.9375 12203.5875 5070.8460 242.9600 -113538.4551 1342.9373 2.3897 0.0000 35307.9122 -53048.8848 309.3460 -88356.7971 -52855.7911 309.4905 -12443.6095 -175.7839 456656.2148 -13.6967 -15.0152 SMD 592000 -13.1355 -11.9919 4.25529 0 0 -333.311 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 592000 -11318.1 -5.54201 75.575 -5.54201 -11921.9 -25.2668 74.498 -19.8559 -12395.6 GPRESSURE: 592000 776.889 135.042 216.172 269.121 448.381 -59.2874 148.273 2.12039 -403.992 PRESSAVG: 592000 689.464 -123.544 -86.138 -123.544 321.337 -28.9116 -84.4053 -16.6522 -1002.39 GPRESSAVG: 592000 690.228 -122.4 -93.3643 -109.559 315.974 -32.2062 -76.3014 -11.1607 -1004.92 TIMING: 592000 CPU: 13756.2, 0.0233374/step Wall: 13756.2, 0.0233374/step, 35.0579 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 592000 6444.2945 12279.1164 5031.9970 247.1271 -113387.1837 1232.9281 0.4366 0.0000 35129.9462 -53021.3377 307.7867 -88151.2840 -52836.7933 308.9655 -11878.5585 273.7595 455841.3469 2.8049 0.4273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 592000 WRITING COORDINATES TO DCD FILE AT STEP 592000 WRITING COORDINATES TO RESTART FILE AT STEP 592000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 592000 FINISHED WRITING RESTART VELOCITIES SMD 592100 -13.0478 -12.2652 4.2592 0 0 -333.652 PRESSURE: 592100 -11850.1 -273.287 -269.84 -273.287 -12152.4 126.996 -276.099 125.107 -13148.8 GPRESSURE: 592100 179.058 -180.275 -17.7508 -243.679 240.482 -3.26671 -124.331 144.811 -1195.25 PRESSAVG: 592100 623.656 -110.658 -23.7641 -110.658 254.791 56.2751 -29.7783 57.7289 -979.346 GPRESSAVG: 592100 630.099 -126.881 -23.8618 -118.907 256.829 63.4752 -29.6395 51.6653 -981.297 ENERGY: 592100 6424.3588 12193.6067 5024.0364 243.6168 -113102.7854 1043.5493 0.8920 0.0000 35106.9216 -53065.8037 307.5850 -88172.7253 -52880.5851 308.7847 -12383.7316 -258.5694 456042.0638 -33.6329 -31.4563 SMD 592200 -13.2665 -12.2429 4.16614 0 0 -327.256 PRESSURE: 592200 -11710.6 -166.483 177.249 -166.483 -12531.5 48.7526 180.781 48.7562 -13867.6 GPRESSURE: 592200 307.429 80.3899 128.209 66.303 -40.5864 -46.4821 138.172 114.118 -1574.58 PRESSAVG: 592200 647.731 -68.2819 -46.4902 -68.2819 398.649 77.1107 -47.5934 74.6254 -975.099 GPRESSAVG: 592200 641.886 -55.6664 -59.4359 -63.9857 400.389 57.0555 -40.7161 90.8289 -970.066 ENERGY: 592200 6425.1720 12335.8865 5030.2149 246.6482 -113401.1395 1088.3008 1.1011 0.0000 35274.2954 -52999.5206 309.0514 -88273.8160 -52808.8998 309.3024 -12703.2402 -435.9120 456683.4214 23.7603 24.0697 LDB: ============= START OF LOAD BALANCING ============== 13805.3 LDB: ============== END OF LOAD BALANCING =============== 13805.3 SMD 592300 -13.1666 -11.8958 4.36339 0 0 -341.03 PRESSURE: 592300 -11838.2 -59.4783 203.012 -59.4783 -11965.5 -6.00604 207.716 0.454335 -13541.7 GPRESSURE: 592300 533.518 68.3023 136.362 34.6927 524.503 -112.078 27.7898 -68.4103 -1078.44 PRESSAVG: 592300 737.822 -97.0051 65.2094 -97.0051 460.058 123.171 67.9516 126.971 -1101.1 GPRESSAVG: 592300 741.988 -101.013 64.5408 -97.0085 456.649 132.709 59.1869 120.336 -1099.38 ENERGY: 592300 6359.6153 12218.5768 5044.1704 247.5693 -113278.6221 1130.0669 0.3412 0.0000 35289.2185 -52989.0637 309.1822 -88278.2822 -52803.1971 309.3239 -12448.4788 -6.8072 456285.3145 32.2583 33.0853 LDB: ============= START OF LOAD BALANCING ============== 13807.6 LDB: TIME 13807.6 LOAD: AVG 1.53072 MAX 1.57263 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24656 LDB: TIME 13807.6 LOAD: AVG 1.53072 MAX 1.57263 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24656 LDB: ============== END OF LOAD BALANCING =============== 13807.6 SMD 592400 -12.9747 -11.5378 4.5443 0 0 -353.669 PRESSURE: 592400 -11041.7 12.2795 -61.0701 12.2795 -11332.9 384.724 -54.7924 384.958 -13092.5 GPRESSURE: 592400 1086.31 -99.8528 -128.842 103.12 756.173 251.028 265.381 208.702 -1071.47 PRESSAVG: 592400 654.7 -36.55 28.9843 -36.55 369.485 50.1484 33.9059 56.9526 -1057.08 GPRESSAVG: 592400 653.047 -30.6278 39.0735 -44.7577 370.342 54.2034 32.3066 60.3285 -1068.55 ENERGY: 592400 6355.9736 12282.7024 4983.4745 262.6231 -113488.6885 1390.2069 0.3936 0.0000 35273.7702 -52939.5442 309.0468 -88213.3144 -52761.7442 309.1564 -11822.3767 257.0019 456489.8086 -10.9649 -15.0553 SMD 592500 -13.0719 -11.908 4.42032 0 0 -345.124 PRESSURE: 592500 -12242 -389.774 -380.665 -389.774 -12551.9 168.758 -379.589 163.988 -13796.3 GPRESSURE: 592500 279.063 -115.458 -194.939 -197.44 -236.8 46.1167 -165.862 -37.0771 -1556.98 PRESSAVG: 592500 696.601 -78.353 -75.8267 -78.353 429.186 160.62 -72.2359 159.245 -1173.28 GPRESSAVG: 592500 699.191 -79.1707 -72.5173 -77.674 426.378 152.24 -66.466 151.051 -1165.83 ENERGY: 592500 6486.9684 12349.6285 5046.0397 253.0933 -113714.2350 1243.0348 0.5981 0.0000 35353.7450 -52981.1272 309.7475 -88334.8722 -52798.1658 308.9481 -12863.4042 -504.9072 456384.2704 -15.8310 -13.4194 SMD 592600 -13.2398 -12.0924 4.26564 0 0 -334.447 PRESSURE: 592600 -11449.9 -52.4186 -163.447 -52.4186 -11855.6 142.488 -155.261 137.718 -12988.2 GPRESSURE: 592600 802.77 -172.202 -98.8682 -295.692 600.483 46.6856 4.49206 102.416 -1165.08 PRESSAVG: 592600 795.623 -62.7191 17 -62.7191 440.915 -6.70155 23.6424 -13.8452 -1198.18 GPRESSAVG: 592600 788.493 -61.9766 6.77591 -59.1635 446.591 3.48249 35.7731 -15.1474 -1195.08 ENERGY: 592600 6484.1183 12329.8843 5030.0325 245.8193 -113354.0518 1204.8516 1.0565 0.0000 35069.6224 -52988.6669 307.2582 -88058.2893 -52808.5461 309.8486 -12097.9344 79.3899 456271.5469 12.7849 13.3360 SMD 592700 -13.4735 -11.5859 4.30309 0 0 -337.118 PRESSURE: 592700 -11063.1 276.485 -296.91 276.485 -11506.5 -12.5212 -296.78 -3.1572 -12216.9 GPRESSURE: 592700 1197.31 36.7237 -124.098 219.483 805.569 -54.049 -37.3552 66.9096 -420.541 PRESSAVG: 592700 704.18 17.5061 10.917 17.5061 430.117 -9.49339 13.7986 -7.01312 -1166.01 GPRESSAVG: 592700 706.846 8.1447 11.1915 18.5346 425.585 -12.7728 4.3325 1.77988 -1172.09 ENERGY: 592700 6389.7236 12169.3134 5075.7858 237.5044 -113642.6297 1553.6730 1.0322 0.0000 35159.5854 -53056.0120 308.0464 -88215.5974 -52868.2229 308.7066 -11595.5025 527.4446 457377.7285 -10.5712 -13.2190 SMD 592800 -12.664 -11.3549 3.97836 0 0 -314.626 PRESSURE: 592800 -11306.6 410.221 -33.3779 410.221 -11716.1 175.629 -28.8629 185.171 -13059.6 GPRESSURE: 592800 894.277 194.665 24.0817 116.575 864.732 322.59 150 227.938 -836.168 PRESSAVG: 592800 631.276 42.5108 -2.87755 42.5108 380.648 80.5793 2.0567 90.2479 -1027.93 GPRESSAVG: 592800 626.443 48.7629 8.13473 45.6174 385.45 75.691 -6.30866 82.7396 -1022.37 ENERGY: 592800 6403.9654 12193.1365 5035.6687 270.1307 -113594.5128 1395.9097 1.1420 0.0000 35211.5302 -53083.0295 308.5015 -88294.5598 -52898.0655 309.1187 -12027.4201 307.6137 456192.2881 -5.3370 -3.4907 SMD 592900 -12.8018 -11.936 4.15406 0 0 -326.903 PRESSURE: 592900 -11415.2 431.129 207.142 431.129 -11843.5 177.872 209.236 193.729 -13350.4 GPRESSURE: 592900 565.728 355.494 212.727 202.269 329.621 120.861 193.526 220.806 -1195.74 PRESSAVG: 592900 749.704 122.179 31.9901 122.179 475.458 75.0173 34.1926 87.9861 -1196.18 GPRESSAVG: 592900 753.066 124.146 21.1159 122.063 470.382 85.9573 42.2604 82.5643 -1187.25 ENERGY: 592900 6328.5801 12180.7225 5019.6091 253.9660 -113475.6688 1342.9718 1.7880 0.0000 35233.2590 -53114.7723 308.6919 -88348.0313 -52929.1292 308.7458 -12203.0042 -100.1292 457314.0029 9.6594 12.0655 SMD 593000 -13.1352 -11.5837 4.56405 0 0 -355.458 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 593000 -11031 287.242 -32.4763 287.242 -11969.5 69.2664 -28.4538 87.1407 -13096.3 GPRESSURE: 593000 1101.46 221.496 -111.316 250.691 501.608 206.303 44.8096 156.886 -956.902 PRESSAVG: 593000 676.912 153.787 -24.648 153.787 388.282 56.6574 -19.8477 74.2266 -1094.31 GPRESSAVG: 593000 677.379 144.874 -17.1411 145.879 392.282 41.6286 -25.2257 75.1563 -1103.64 TIMING: 593000 CPU: 13779.5, 0.0233179/step Wall: 13779.5, 0.0233179/step, 35.0222 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 593000 6368.9897 12181.9914 5064.2327 240.0267 -113217.6349 1330.6471 1.5175 0.0000 35095.7302 -52934.4996 307.4870 -88030.2298 -52743.9470 308.1227 -12032.2654 215.3875 457171.0657 -9.7062 -11.3262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 593000 WRITING COORDINATES TO DCD FILE AT STEP 593000 WRITING COORDINATES TO RESTART FILE AT STEP 593000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 593000 FINISHED WRITING RESTART VELOCITIES SMD 593100 -12.8928 -11.4923 4.19124 0 0 -329.625 PRESSURE: 593100 -11497.8 -146.619 -47.1238 -146.619 -12207.3 228.015 -45.4115 245.73 -13883.4 GPRESSURE: 593100 839.281 -83.0196 72.2746 -106.721 311.658 81.6324 134.104 -74.3142 -1640.57 PRESSAVG: 593100 725.65 3.21783 -49.9764 3.21783 474.423 38.8791 -44.7709 57.627 -1172.64 GPRESSAVG: 593100 725.839 13.8659 -48.4746 7.41503 482.299 46.0951 -35.0448 57.039 -1179.97 ENERGY: 593100 6406.6536 12231.3732 5093.7593 249.8715 -113567.5558 1381.7242 0.7831 0.0000 35224.9574 -52978.4334 308.6192 -88203.3908 -52789.3057 309.3634 -12529.4928 -163.2118 456330.8615 9.1455 9.3902 SMD 593200 -12.8101 -11.1987 4.28289 0 0 -336.062 PRESSURE: 593200 -11393.3 -175.319 -174.963 -175.319 -12211.4 178.009 -171.456 193.007 -13901.5 GPRESSURE: 593200 535.002 -179.065 -57.9424 -287.325 61.4808 34.4084 -174.192 19.4341 -1766.85 PRESSAVG: 593200 743.853 20.4992 43.4622 20.4992 414.706 0.394448 48.0733 17.1263 -1265.95 GPRESSAVG: 593200 745.566 22.6879 46.3401 21.2556 405.725 -7.71734 51.5913 27.0219 -1261.52 ENERGY: 593200 6522.2686 12192.9293 5009.8519 242.3262 -113133.6353 1160.0670 0.4248 0.0000 34999.1868 -53006.5808 306.6411 -88005.7676 -52829.2747 308.0204 -12502.0930 -390.1238 457491.2363 -35.7964 -36.7429 SMD 593300 -12.6825 -11.3376 4.37921 0 0 -342.824 PRESSURE: 593300 -10994.7 418.515 -139.47 418.515 -11297.2 297.243 -135.654 309.918 -13380.3 GPRESSURE: 593300 1160.35 201.598 -268.627 166.711 776.725 193.63 -17.6799 135.484 -1122.77 PRESSAVG: 593300 679.175 -0.211771 -70.278 -0.211771 452.787 82.8644 -64.6044 96.3813 -1117.73 GPRESSAVG: 593300 682.782 -6.31143 -70.2932 -7.11909 446.301 80.2529 -77.2091 88.3707 -1119.33 ENERGY: 593300 6334.2253 12235.4222 5030.7506 229.1849 -113306.3327 1158.3248 0.6865 0.0000 35295.5695 -53022.1688 309.2378 -88317.7383 -52831.6678 308.8540 -11890.7147 271.4351 457495.6059 4.7448 3.2496 SMD 593400 -13.058 -11.8132 4.60015 0 0 -358.244 PRESSURE: 593400 -12062.3 -149.315 -223.38 -149.315 -11941.2 -38.6445 -224.49 -32.6306 -13856.2 GPRESSURE: 593400 250.473 -184.235 -111.89 -120.17 230.437 -35.6646 -184.228 50.452 -1554.97 PRESSAVG: 593400 641.561 -14.0109 -77.0673 -14.0109 492.345 -34.3533 -76.569 -26.0689 -1208.66 GPRESSAVG: 593400 640.638 -0.276753 -76.6161 -11.6172 499.129 -19.5665 -80.8308 -29.9223 -1206.97 ENERGY: 593400 6363.9333 12109.4064 5040.1232 257.9421 -113433.1328 1203.5416 0.4421 0.0000 35481.5425 -52976.2015 310.8672 -88457.7440 -52789.5073 309.0559 -12619.9139 -358.0211 457867.5247 -24.9169 -22.4027 SMD 593500 -13.303 -12.0997 4.81136 0 0 -372.989 PRESSURE: 593500 -11639.6 119.944 73.1926 119.944 -12204.6 -50.191 60.2172 -38.9545 -13206.9 GPRESSURE: 593500 528.988 23.5668 -37.4953 5.40002 126.61 113.782 -20.4244 -13.7104 -1395.62 PRESSAVG: 593500 793.555 -50.1123 8.71915 -50.1123 490.261 -29.7112 -0.266113 -24.4575 -1146.14 GPRESSAVG: 593500 799.135 -61.9362 1.94239 -52.2001 489.035 -37.2482 7.39281 -19.3025 -1155.69 ENERGY: 593500 6426.8950 12222.6654 5056.4942 229.5790 -113365.9708 1166.9283 1.8273 0.0000 35415.1085 -52846.4731 310.2852 -88261.5816 -52660.7837 309.5320 -12350.3758 -246.6744 457665.4688 45.8913 44.1592 SMD 593600 -13.1473 -12.2582 4.26218 0 0 -334.902 PRESSURE: 593600 -11519.6 -100.713 383.665 -100.713 -11250.1 -93.2566 377.513 -92.682 -13330.7 GPRESSURE: 593600 462.826 70.4951 245.011 -9.21319 749.61 -12.9786 326.601 -43.1706 -1404.83 PRESSAVG: 593600 720.408 -18.6965 26.002 -18.6965 508.784 -31.7896 17.1615 -26.1508 -1314.4 GPRESSAVG: 593600 709.341 -16.1447 24.2726 -24.9788 513.421 -19.8754 19.2072 -31.2344 -1309.58 ENERGY: 593600 6495.3439 12254.3470 5064.3686 239.6045 -113367.7688 1274.6903 0.9316 0.0000 35190.3785 -52848.1043 308.3162 -88038.4828 -52663.5513 309.6234 -12033.4567 -64.1316 457516.2112 -28.4028 -28.9397 SMD 593700 -13.2685 -12.0066 4.17683 0 0 -329.041 PRESSURE: 593700 -11222.1 29.5906 -261.817 29.5906 -11670 -107.602 -256.995 -109.024 -13086.4 GPRESSURE: 593700 830.651 -113.996 -238.622 77.6491 430.774 -78.2233 -291.394 -38.2656 -978.763 PRESSAVG: 593700 786.67 -18.5869 2.53348 -18.5869 519.835 -53.0119 1.49498 -53.7834 -1279.94 GPRESSAVG: 593700 797.585 -18.819 9.50649 -3.83013 520.676 -52.2835 -5.14552 -42.7453 -1280.02 ENERGY: 593700 6417.2701 12086.6387 5062.7514 230.8300 -113161.2419 1215.3164 0.6394 0.0000 35267.4533 -52880.3427 308.9915 -88147.7959 -52692.5058 308.9751 -11992.8200 94.2207 456795.6420 8.8556 12.7473 SMD 593800 -13.2302 -12.1459 4.37822 0 0 -343.102 PRESSURE: 593800 -11617.5 -181.11 102.146 -181.11 -11796.3 -388.822 99.5533 -376.741 -13038.1 GPRESSURE: 593800 535.632 -124.823 82.0824 -143.661 434.876 -113.731 188.482 -198.156 -1010.38 PRESSAVG: 593800 742.835 16.3134 -7.67909 16.3134 464.102 -61.2359 -5.1163 -56.6744 -1167.54 GPRESSAVG: 593800 733.654 14.6589 -16.8765 13.0163 464.96 -75.1311 -2.3217 -56.4134 -1160.6 ENERGY: 593800 6376.9742 12203.2096 5083.2557 251.6806 -113340.1515 1238.4330 0.8448 0.0000 35386.4931 -52799.2605 310.0344 -88185.7536 -52593.5309 309.2259 -12150.6273 -13.2924 457086.8518 13.1317 12.6722 SMD 593900 -13.6456 -12.2575 4.64556 0 0 -361.747 PRESSURE: 593900 -11977.1 123.222 -159.889 123.222 -12197.9 -347.323 -161.982 -337.392 -13084.3 GPRESSURE: 593900 439.38 77.7723 -74.2324 55.1202 329.226 -137.486 -62.0608 -150.824 -1004.16 PRESSAVG: 593900 656.462 8.69614 42.3349 8.69614 415.282 -85.3566 37.1565 -72.4596 -1109.11 GPRESSAVG: 593900 663.508 3.04141 46.82 6.15887 411.37 -82.8638 39.6329 -65.7954 -1112.52 ENERGY: 593900 6431.8395 12348.1294 5043.9085 257.4259 -113352.3042 1265.3031 0.9821 0.0000 35133.9411 -52870.7746 307.8217 -88004.7156 -52686.4623 309.6962 -12419.7673 -78.5167 457404.6985 -12.4572 -12.5466 SMD 594000 -13.4769 -12.4736 4.1442 0 0 -326.982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 594000 -11519.5 44.4072 -99.8007 44.4072 -11956.5 193.907 -106.149 205.977 -12650.7 GPRESSURE: 594000 779.405 49.7271 -11.3938 132.556 479.435 117.469 -88.4059 396.319 -757.919 PRESSAVG: 594000 628.166 -0.47669 -55.0185 -0.47669 406.995 -29.4875 -59.9805 -20.0934 -976.729 GPRESSAVG: 594000 627.891 -1.6004 -67.9285 -2.23882 406.985 -31.3896 -55.8227 -25.6019 -980.884 TIMING: 594000 CPU: 13803, 0.0234388/step Wall: 13803, 0.0234388/step, 35.1973 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 594000 6392.6355 12123.7309 5059.2461 248.8919 -113529.2834 1355.0187 1.1067 0.0000 35547.9795 -52800.6741 311.4493 -88348.6536 -52616.1465 309.4054 -12042.2374 166.9738 456815.6143 19.4775 17.9975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 594000 WRITING COORDINATES TO DCD FILE AT STEP 594000 WRITING COORDINATES TO RESTART FILE AT STEP 594000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 594000 FINISHED WRITING RESTART VELOCITIES SMD 594100 -13.2559 -12.2314 4.1728 0 0 -329.039 PRESSURE: 594100 -11460 -32.8709 245.16 -32.8709 -11573.7 -227.762 238.922 -213.745 -13439.1 GPRESSURE: 594100 626.982 72.5407 79.45 -40.9727 595.073 -155.249 177.757 37.1944 -1555.52 PRESSAVG: 594100 650.793 -30.7416 29.0402 -30.7416 473.787 -6.91045 23.5252 7.28453 -1017.81 GPRESSAVG: 594100 646.309 -25.6034 41.7373 -30.5629 468.127 -3.85467 8.29187 6.07464 -1013.61 ENERGY: 594100 6368.4929 12237.5942 5027.1204 250.1389 -113533.3996 1522.7291 1.1488 0.0000 35340.2953 -52785.8801 309.6297 -88126.1754 -52598.5476 310.4343 -12157.6027 -111.1536 457359.1452 35.5884 33.6089 SMD 594200 -13.4156 -12.4162 4.516 0 0 -352.953 PRESSURE: 594200 -11412.9 349.218 -50.0232 349.218 -12061.6 24.4117 -60.9277 39.954 -13034.1 GPRESSURE: 594200 794.956 222.608 -165.77 174.379 200.242 93.9214 -52.3359 104.63 -1031.81 PRESSAVG: 594200 632.474 -17.9181 -15.7839 -17.9181 397.754 -37.5191 -23.9467 -21.336 -1110.03 GPRESSAVG: 594200 632.437 -16.1372 -16.263 -13.9383 405.019 -36.6688 -20.5612 -26.8581 -1115.44 ENERGY: 594200 6433.8285 12096.7384 4983.6398 248.1166 -113198.9705 1227.2796 1.0490 0.0000 35362.1718 -52846.1470 309.8214 -88208.3187 -52658.9753 309.9502 -12169.5301 -12.2031 456853.6013 -26.6011 -25.9947 SMD 594300 -13.4997 -12.1233 4.64581 0 0 -362.042 PRESSURE: 594300 -11993.8 -41.867 252.295 -41.867 -12568.9 -615.218 245.198 -604.1 -13244.2 GPRESSURE: 594300 117.689 -151.539 261.824 19.8482 -86.6795 -194.34 271.093 -208.769 -1164.95 PRESSAVG: 594300 581.229 -75.2556 -39.3039 -75.2556 485.196 -59.7381 -48.6706 -47.3776 -895.481 GPRESSAVG: 594300 577.095 -75.3367 -39.3027 -86.5799 486.362 -55.294 -43.5794 -36.6089 -890.864 ENERGY: 594300 6476.8095 12262.3084 5040.1290 249.2149 -112818.4625 920.2438 0.4385 0.0000 34992.6478 -52876.6706 306.5838 -87869.3184 -52690.7860 308.6115 -12602.2634 -377.9792 457817.3298 56.9811 57.5309 SMD 594400 -13.388 -12.1539 4.58155 0 0 -357.647 PRESSURE: 594400 -11149.9 -96.6582 122.546 -96.6582 -11253.1 -215.746 110.909 -211.949 -12885.1 GPRESSURE: 594400 808.309 36.466 127.314 -150.557 829.617 -12.1996 250.702 -87.2479 -623.602 PRESSAVG: 594400 670.508 -104.621 -58.3536 -104.621 352.251 12.0723 -68.8909 21.0346 -1011.86 GPRESSAVG: 594400 669.939 -98.0738 -56.5185 -88.5448 342.466 10.8233 -70.2659 -1.59105 -1008.61 ENERGY: 594400 6430.6537 12296.5625 5018.7149 229.1974 -113632.4480 1543.0613 1.0637 0.0000 35178.4478 -52934.7468 308.2117 -88113.1946 -52756.5617 308.6641 -11762.6894 338.1078 456046.6017 3.6341 1.2647 SMD 594500 -13.4582 -12.1244 4.39241 0 0 -344.575 PRESSURE: 594500 -11609.4 140.944 -137.155 140.944 -12002.7 -40.199 -150.231 -35.2403 -13013.7 GPRESSURE: 594500 587.432 72.9567 28.6798 86.5424 250.85 122.492 -38.9192 -30.5083 -786.273 PRESSAVG: 594500 655.087 24.5224 -45.4061 24.5224 438.698 45.2223 -56.6794 48.8749 -1026.55 GPRESSAVG: 594500 654.934 19.0167 -40.6583 23.3639 446.989 47.5084 -57.4338 57.028 -1027.88 ENERGY: 594500 6475.2982 12103.2423 5040.8675 240.8854 -113414.7746 1314.8923 1.1287 0.0000 35389.1329 -52849.3271 310.0576 -88238.4600 -52663.4726 309.1692 -12208.5965 17.3365 457402.5058 22.4110 24.6796 SMD 594600 -13.4368 -12.0103 4.49436 0 0 -351.728 PRESSURE: 594600 -11642.9 -188.158 -204.152 -188.158 -11522.5 -324.89 -217.003 -316.168 -13022.8 GPRESSURE: 594600 654.157 -270.446 -292.967 -166.88 744.75 -332.092 -84.3852 -242.256 -702.657 PRESSAVG: 594600 603.443 -146.642 -68.918 -146.642 434.957 -109.382 -82.4039 -99.5152 -1052.49 GPRESSAVG: 594600 612.879 -141.434 -64.3906 -149.848 437.542 -115.532 -91.7383 -84.7549 -1054.46 ENERGY: 594600 6416.7258 12280.0727 5039.9691 247.5173 -113752.3406 1620.5023 1.0562 0.0000 35272.6166 -52873.8806 309.0367 -88146.4972 -52684.2700 309.8865 -12062.7360 232.0832 456266.9820 -4.6953 -1.3472 SMD 594700 -12.9725 -11.8703 4.2417 0 0 -334.242 PRESSURE: 594700 -11973.1 -159.923 15.1388 -159.923 -11901.3 -17.5914 -0.355732 -13.6144 -13193.2 GPRESSURE: 594700 103.629 30.6003 -26.0137 -38.9462 127.053 29.7841 -80.1062 -85.4885 -1380.86 PRESSAVG: 594700 624.337 -62.4769 -72.0206 -62.4769 403.719 -44.1814 -85.5075 -37.9646 -1056.74 GPRESSAVG: 594700 615.353 -69.3751 -87.9586 -69.8175 408.238 -39.6614 -78.32 -44.8459 -1055.49 ENERGY: 594700 6370.6742 12193.2974 5061.6290 239.8215 -113013.1227 1049.7530 1.1495 0.0000 35244.3265 -52852.4716 308.7889 -88096.7981 -52663.7484 310.2688 -12355.8588 -383.3913 458618.4809 -9.5597 -10.6318 SMD 594800 -13.2065 -11.8744 4.16849 0 0 -329.226 PRESSURE: 594800 -11931 -580.292 -396.56 -580.292 -11751.2 -210.741 -409.781 -209.372 -13370.3 GPRESSURE: 594800 143.092 -232.737 -377.602 -100.159 169.459 47.7426 -353.137 -129.642 -1599.58 PRESSAVG: 594800 628.308 -156.276 -63.7045 -156.276 462.73 -26.9223 -76.7486 -25.0583 -1096.16 GPRESSAVG: 594800 632.718 -155.062 -54.6182 -145.94 461.833 -27.6011 -71.2043 -35.0046 -1098.24 ENERGY: 594800 6487.0134 12220.7500 5029.1112 245.9829 -113292.8991 1225.6388 1.4449 0.0000 35141.7407 -52941.2171 307.8901 -88082.9579 -52754.4019 308.4474 -12350.8438 -429.0089 458186.0134 -1.7088 -1.2283 SMD 594900 -13.3314 -11.9763 4.13125 0 0 -326.708 PRESSURE: 594900 -11704.1 -268.119 42.8137 -268.119 -11096.8 271.382 24.2372 276.572 -13400.4 GPRESSURE: 594900 533.893 -45.6488 -77.1074 -166.55 1041.74 264.223 -166.285 281.02 -1130.61 PRESSAVG: 594900 498.287 -221.977 -51.7068 -221.977 704.502 51.1312 -65.7209 54.0534 -1191.74 GPRESSAVG: 594900 507.615 -212.489 -61.6807 -234.264 696.99 41.363 -59.5358 53.9271 -1193.31 ENERGY: 594900 6402.0020 12027.3999 5087.2071 231.1594 -113621.3492 1482.2738 2.0913 0.0000 35463.3254 -52925.8902 310.7076 -88389.2156 -52736.0407 309.3501 -12067.0947 148.3409 456007.3740 3.6835 3.7657 SMD 595000 -13.1274 -11.804 4.31426 0 0 -339.492 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 595000 -11541 -272.894 -75.9539 -272.894 -11176.7 239.969 -93.3433 252.432 -13025.1 GPRESSURE: 595000 554.8 -254.057 31.4474 -306.193 1054.49 -12.7592 -61.6568 -57.849 -894.506 PRESSAVG: 595000 553.946 -279.206 -59.7056 -279.206 565.868 -35.1332 -77.2417 -27.8722 -1079.41 GPRESSAVG: 595000 541.759 -285.846 -56.8592 -273.506 567.942 -31.4251 -83.9731 -15.7881 -1076.07 TIMING: 595000 CPU: 13826.2, 0.0232214/step Wall: 13826.2, 0.0232214/step, 34.8643 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 595000 6412.7966 12282.5672 5048.9895 244.2184 -113438.5120 1325.4881 1.8903 0.0000 35078.4732 -53044.0886 307.3358 -88122.5618 -52861.0478 309.1529 -11914.2602 238.2604 456608.7502 13.4672 11.2117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 595000 WRITING COORDINATES TO DCD FILE AT STEP 595000 WRITING COORDINATES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART VELOCITIES SMD 595100 -13.1177 -12.1324 4.58495 0 0 -358.369 PRESSURE: 595100 -11846.4 -138.89 -144.762 -138.89 -11221.8 313.41 -170.758 333.642 -13035.2 GPRESSURE: 595100 692.627 -164.552 -28.2752 -327.387 1013.08 -91.7498 -139.163 104.839 -800.97 PRESSAVG: 595100 391.945 -170.191 43.6046 -170.191 738.859 115.207 22.6973 133.387 -1134.73 GPRESSAVG: 595100 394.977 -170.004 49.5972 -171.354 739.696 114.062 8.32915 135.825 -1128.94 ENERGY: 595100 6388.5532 12313.2523 5048.7321 255.3990 -113770.5907 1448.7480 2.8721 0.0000 35350.1539 -52962.8801 309.7161 -88313.0340 -52767.9417 309.3291 -12034.4875 301.5777 455655.6033 -1.3088 1.9120 SMD 595200 -13.2155 -11.9172 4.20881 0 0 -332.305 PRESSURE: 595200 -11649.4 -441.89 129.055 -441.89 -11500.4 417.731 118.041 440.04 -12975.6 GPRESSURE: 595200 389.267 -26.6083 98.1063 -103.584 454.305 149.71 30.9071 334.319 -903.247 PRESSAVG: 595200 466.408 -257.145 32.8507 -257.145 573.861 18.859 10.9577 39.9489 -1046.26 GPRESSAVG: 595200 470.406 -256.862 39.2115 -247.995 568.919 21.1684 22.7869 31.8478 -1050.7 ENERGY: 595200 6347.5711 12280.7673 5061.7969 255.3183 -113138.8458 1042.1883 1.5210 0.0000 35278.5926 -52871.0903 309.0891 -88149.6829 -52689.6935 310.0806 -12041.8052 -19.8919 456872.5157 -1.9963 -3.7908 SMD 595300 -13.2546 -11.7424 3.9947 0 0 -317.498 PRESSURE: 595300 -12441.2 -442.01 -208.947 -442.01 -12608.7 295.656 -219.739 318.131 -13292.8 GPRESSURE: 595300 -152.584 -20.3232 -63.5341 -196.299 -364.452 282.448 -310.876 106.052 -1286.95 PRESSAVG: 595300 569.706 -276.645 11.5902 -276.645 572.945 24.4869 -1.59111 44.839 -1080.95 GPRESSAVG: 595300 571.714 -286.674 6.91316 -278.92 573.932 25.0416 -4.18059 56.3322 -1081.54 ENERGY: 595300 6486.8717 12237.4720 5049.7581 255.6440 -113021.3994 843.7138 1.8994 0.0000 35178.5073 -52967.5331 308.2122 -88146.0404 -52775.7339 309.8726 -12780.9214 -601.3300 457766.4352 20.5672 21.3670 SMD 595400 -13.15 -11.5586 4.23784 0 0 -334.461 PRESSURE: 595400 -12208.7 -479.06 -49.1498 -479.06 -11928 -56.0291 -61.5714 -47.39 -12582.6 GPRESSURE: 595400 548.732 5.42235 24.3969 -135.035 481.229 45.7702 -34.9443 38.8673 -687.154 PRESSAVG: 595400 517.8 -250.39 -93.0347 -250.39 407.776 -24.4595 -107.893 -9.74824 -985.131 GPRESSAVG: 595400 523.97 -240.453 -94.8876 -247.729 412.694 -23.6716 -106.176 -22.1274 -993.429 ENERGY: 595400 6408.8863 12201.3203 5029.5223 239.5729 -113557.6652 1301.3242 1.8399 0.0000 35320.5007 -53054.6986 309.4563 -88375.1993 -52867.6009 309.1665 -12239.7456 114.2689 456795.6900 -19.8515 -18.9218 SMD 595500 -13.2198 -11.357 4.51841 0 0 -354.024 PRESSURE: 595500 -11492.7 -403.755 -28.2491 -403.755 -11451 -96.6965 -41.131 -85.3645 -12809 GPRESSURE: 595500 796.368 -231.179 66.9429 -227.604 534.159 71.78 -21.269 30.3446 -993.582 PRESSAVG: 595500 612.08 -148.78 -13.1959 -148.78 547.713 -42.8624 -27.9488 -33.4381 -1114.15 GPRESSAVG: 595500 601.693 -159.997 -19.744 -151.263 546.56 -37.4872 -22.6439 -31.9008 -1109.55 ENERGY: 595500 6438.2142 12204.3645 4961.1749 243.8356 -113387.8316 1279.6570 1.4693 0.0000 35134.5079 -53124.6083 307.8267 -88259.1162 -52935.6630 309.2031 -11917.5538 112.3152 456005.6686 15.2141 12.9000 SMD 595600 -13.2123 -11.5554 4.70083 0 0 -366.768 PRESSURE: 595600 -11824 136.807 182.694 136.807 -11365.9 -223.794 168.608 -218.502 -12705.7 GPRESSURE: 595600 732.416 176.317 282.711 -34.791 490.071 -116.368 235.991 -128.626 -950.818 PRESSAVG: 595600 543.509 -179.044 -56.9004 -179.044 537.219 -95.3144 -71.7176 -89.8115 -1058.19 GPRESSAVG: 595600 547.602 -167.836 -50.7012 -188.464 536.956 -105.691 -77.9288 -82.0192 -1057.71 ENERGY: 595600 6419.1249 12225.5449 5058.6898 248.6449 -113454.2240 1283.1315 1.5279 0.0000 35069.8761 -53147.6840 307.2604 -88217.5601 -52969.1768 308.3009 -11965.1942 90.5564 455676.9119 7.5139 8.9494 SMD 595700 -13.0678 -11.7224 4.50024 0 0 -352.9 PRESSURE: 595700 -11906.6 -425.772 224.152 -425.772 -11163.6 30.1038 206.431 33.6566 -12921.8 GPRESSURE: 595700 787.603 -249.118 266.792 -187.73 968.957 249.41 79.6838 156.573 -660.833 PRESSAVG: 595700 596.355 -138.12 69.9821 -138.12 565.082 -20.4385 51.3279 -17.0724 -1110.71 GPRESSAVG: 595700 595.428 -132.53 81.556 -126.163 556.845 -15.6098 46.6798 -32.3865 -1102.7 ENERGY: 595700 6419.3745 12272.1486 5055.4338 241.0487 -113699.9056 1315.8469 1.6113 0.0000 35210.8673 -53183.5743 308.4957 -88394.4417 -52997.2947 308.5477 -11997.3409 365.2420 456425.7672 16.9081 16.5251 SMD 595800 -13.2431 -11.3135 4.53409 0 0 -355.322 PRESSURE: 595800 -11991.2 -267.93 -256.184 -267.93 -11642.4 148.003 -265.198 161.629 -13251.9 GPRESSURE: 595800 723.172 -190.989 -240.609 -99.8537 688.182 113.538 -347.722 102.166 -1038.56 PRESSAVG: 595800 598.445 -119.563 35.392 -119.563 558.364 73.7858 24.2276 83.7425 -1128.45 GPRESSAVG: 595800 597.979 -116.443 27.2067 -119.007 572.205 75.3674 23.242 73.9642 -1138.27 ENERGY: 595800 6366.8803 12344.6093 5053.2110 255.7548 -113540.2661 1252.4139 0.5912 0.0000 35118.5167 -53148.2888 307.6866 -88266.8055 -52959.1848 308.8977 -12295.1502 124.2651 457012.0988 9.4536 10.6396 SMD 595900 -13.4649 -10.9601 4.24171 0 0 -335.077 PRESSURE: 595900 -12718.6 57.8051 322.134 57.8051 -11833.1 -15.4388 321.432 -11.3786 -13656.9 GPRESSURE: 595900 23.9443 146.834 34.4416 108.285 416.201 75.6685 121.643 96.9394 -1416.01 PRESSAVG: 595900 544.495 -170.944 12.7862 -170.944 711.628 -69.9447 7.3034 -61.8328 -1147.9 GPRESSAVG: 595900 538.629 -185.394 5.56839 -176.471 706.935 -79.8899 11.6809 -49.9274 -1146.66 ENERGY: 595900 6451.0710 12234.1307 5077.1260 258.5500 -113569.9826 1205.6144 0.3090 0.0000 35387.4004 -52955.7810 310.0424 -88343.1814 -52770.4420 309.5252 -12736.2240 -325.2867 457329.4235 36.0740 32.9687 SMD 596000 -13.4766 -11.3566 4.54229 0 0 -356.031 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 596000 -11321.9 -113.97 -119.741 -113.97 -10932 -26.0815 -118.01 -32.6508 -12856.7 GPRESSURE: 596000 1107 -81.8588 -61.7363 62.0732 1360.3 -166.546 -52.4251 -104.598 -798.305 PRESSAVG: 596000 552.27 -239.747 -6.111 -239.747 509.892 29.8356 -6.65745 26.7466 -1088.82 GPRESSAVG: 596000 546.989 -234.9 -0.926019 -241.933 515.34 34.7789 -7.34764 23.9843 -1094.72 TIMING: 596000 CPU: 13849.5, 0.023268/step Wall: 13849.5, 0.023268/step, 34.9278 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 596000 6352.4974 12268.7467 5061.7380 247.2080 -113598.2151 1454.8643 0.6401 0.0000 35143.0232 -53069.4974 307.9013 -88212.5207 -52886.5171 309.0430 -11703.5416 556.3318 456774.9292 -8.8846 -10.7986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 596000 WRITING COORDINATES TO DCD FILE AT STEP 596000 WRITING COORDINATES TO RESTART FILE AT STEP 596000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 596000 FINISHED WRITING RESTART VELOCITIES SMD 596100 -13.1322 -11.7358 4.26395 0 0 -336.761 PRESSURE: 596100 -11842.7 -359.003 -53.52 -359.003 -11628.2 -35.4134 -54.9239 -46.2926 -13686 GPRESSURE: 596100 -101.68 -224.016 123.546 -149.849 257.812 -9.75577 1.90192 -140.773 -1806.86 PRESSAVG: 596100 479.666 -135.522 -72.2192 -135.522 545.114 -18.6964 -71.9463 -27.5682 -1114.25 GPRESSAVG: 596100 481.496 -127.783 -64.785 -132.165 534.212 -11.5129 -60.2543 -20.9869 -1112.14 ENERGY: 596100 6475.1058 12181.9380 5020.1735 232.9862 -113217.4201 1008.5762 0.7079 0.0000 35200.1508 -53097.7817 308.4018 -88297.9325 -52916.0577 308.9381 -12385.6149 -550.2436 457625.1823 -29.8217 -32.1452 SMD 596200 -13.3021 -11.8091 4.41739 0 0 -347.491 PRESSURE: 596200 -11016.9 -131.122 71.5179 -131.122 -10966.4 218.644 77.6437 218.489 -13192.1 GPRESSURE: 596200 949.309 -63.8658 17.0111 -138.23 963.318 41.1726 -56.4903 131.982 -1062.48 PRESSAVG: 596200 582.083 -196.54 44.9604 -196.54 589.208 36.3133 44.3841 28.5886 -1162.76 GPRESSAVG: 596200 584.386 -201.58 35.1789 -199.596 597.584 25.9427 37.9307 30.5518 -1158.67 ENERGY: 596200 6387.1277 12190.0072 4980.3148 233.0095 -113889.2987 1608.8590 0.6079 0.0000 35362.5674 -53126.8053 309.8248 -88489.3728 -52941.8096 309.3411 -11725.1148 283.3810 456457.1000 2.8428 7.7666 LDB: ============= START OF LOAD BALANCING ============== 13898.6 LDB: ============== END OF LOAD BALANCING =============== 13898.6 SMD 596300 -13.1018 -11.969 4.44376 0 0 -349.393 PRESSURE: 596300 -11183 -315.592 -117.072 -315.592 -11425 -182.675 -107.631 -181.529 -13884.2 GPRESSURE: 596300 789.26 -191.18 -213.832 -185.513 513.886 36.4814 -149.376 36.1142 -1503.09 PRESSAVG: 596300 565.17 -51.6875 -17.002 -51.6875 573.312 -42.1921 -10.3211 -39.8065 -1196.54 GPRESSAVG: 596300 574.94 -53.8825 -10.1352 -48.9762 576.141 -29.951 -6.3014 -35.3439 -1193.92 ENERGY: 596300 6488.6178 12235.6620 5028.1057 222.0075 -113634.4372 1494.5873 0.1166 0.0000 35038.1393 -53127.2010 306.9824 -88165.3403 -52938.2263 309.3907 -12164.0638 -66.6466 457170.3498 -19.3509 -14.2788 LDB: ============= START OF LOAD BALANCING ============== 13900.9 LDB: TIME 13900.9 LOAD: AVG 1.54075 MAX 1.57913 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25803 LDB: TIME 13900.9 LOAD: AVG 1.54075 MAX 1.57913 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25803 LDB: ============== END OF LOAD BALANCING =============== 13900.9 SMD 596400 -13.3719 -12.4252 4.29205 0 0 -338.922 PRESSURE: 596400 -11020.5 -346.524 -40.6834 -346.524 -11729.3 -305.147 -38.1711 -313.832 -13018.3 GPRESSURE: 596400 1172.55 -264.892 -150.165 -314.528 540.646 -132.656 -161.625 -357.219 -955.463 PRESSAVG: 596400 660.21 -234.822 18.225 -234.822 517.533 -33.7949 22.6865 -36.7017 -1135.67 GPRESSAVG: 596400 662.087 -237.566 10.4131 -225.079 510.432 -42.4365 22.5041 -40.544 -1127.89 ENERGY: 596400 6353.3163 12214.3900 4997.4952 228.5432 -113389.1040 1413.7850 0.6794 0.0000 35182.9165 -52997.9785 308.2508 -88180.8950 -52810.5088 308.1025 -11922.7112 252.5784 458289.4465 14.0246 14.8770 SMD 596500 -13.133 -12.4113 4.40851 0 0 -347.083 PRESSURE: 596500 -12028.4 3.30885 -42.1017 3.30885 -12191.3 286.221 -42.0153 281.013 -13254.1 GPRESSURE: 596500 233.659 -49.5993 66.0729 226.019 48.0843 189.454 51.3667 259.957 -1075.04 PRESSAVG: 596500 614.771 -95.1623 -24.3267 -95.1623 489.949 30.5406 -20.9064 25.2816 -1008.2 GPRESSAVG: 596500 608.572 -91.2572 -23.2303 -104.789 498.615 34.1258 -13.6235 23.8788 -1010.03 ENERGY: 596500 6395.0049 12313.3960 4973.0308 269.0270 -113381.9895 1311.1001 0.4494 0.0000 35083.5907 -53036.3907 307.3806 -88119.9814 -52843.2875 309.1364 -12491.2521 -264.4319 458254.1558 32.1717 32.3868 SMD 596600 -13.5959 -12.2562 4.42101 0 0 -348.021 PRESSURE: 596600 -11878.4 -204.754 -81.4415 -204.754 -11889.2 -366.462 -79.8722 -373.434 -13494.1 GPRESSURE: 596600 566.139 -170.443 -205.435 -3.10196 373.309 -264.198 -100.247 -293.533 -1006.67 PRESSAVG: 596600 622.172 -103.583 -114.397 -103.583 410.835 -18.6207 -108.181 -26.9693 -1078.43 GPRESSAVG: 596600 629.94 -101.818 -115.856 -103.117 404.491 -16.985 -124.355 -28.0941 -1084.74 ENERGY: 596600 6443.9894 12287.2149 4960.3235 267.1396 -113521.9006 1237.8624 1.4853 0.0000 35323.9459 -52999.9395 309.4864 -88323.8854 -52818.9051 308.6156 -12420.5640 -22.4071 457243.8187 -15.1424 -16.7701 SMD 596700 -14.161 -11.8316 4.90307 0 0 -381.584 PRESSURE: 596700 -11679 -251.303 58.3926 -251.303 -11855.7 -201.348 61.1804 -209.001 -14265 GPRESSURE: 596700 771.558 -396.792 -61.7505 -210.087 166.514 -305.02 -9.78763 -221.888 -1492.74 PRESSAVG: 596700 718.01 -150.268 -127.064 -150.268 451.63 -38.1591 -120.751 -46.747 -1163.7 GPRESSAVG: 596700 713.581 -152.172 -124.308 -147.031 438.754 -42.4518 -118.286 -58.0446 -1153.23 ENERGY: 596700 6437.7622 12282.0740 5071.1600 255.7793 -113487.2478 1181.8968 0.4361 0.0000 35273.5618 -52984.5776 309.0450 -88258.1394 -52795.8014 309.6461 -12599.9030 -184.8891 456808.8799 1.9787 -0.2976 SMD 596800 -14.0756 -11.9871 4.67214 0 0 -365.608 PRESSURE: 596800 -12108.6 63.0368 -147.748 63.0368 -12030.2 50.4186 -143.255 50.9419 -13616 GPRESSURE: 596800 552.333 -10.5545 -30.1728 61.9382 240.374 107.878 14.5854 55.2131 -1295.25 PRESSAVG: 596800 712.15 -71.5455 -12.0499 -71.5455 623.051 -52.2995 -9.23228 -54.2139 -1331.75 GPRESSAVG: 596800 716.82 -62.0218 -13.2519 -89.7045 633.004 -51.7262 -2.56067 -43.5105 -1344.46 ENERGY: 596800 6458.6125 12312.3456 4988.7422 231.7885 -113778.6273 1426.5026 0.8750 0.0000 35385.8220 -52973.9389 310.0286 -88359.7609 -52786.8782 309.6865 -12584.9400 -167.5147 455685.6192 1.1515 1.7869 SMD 596900 -13.4915 -12.1898 4.24869 0 0 -336.257 PRESSURE: 596900 -11181 68.0937 -111.559 68.0937 -10997.4 -266.611 -106.246 -270.858 -12253.3 GPRESSURE: 596900 1073.75 -38.8916 -138.331 0.650659 695.553 -220.603 -172.662 -219.296 -444.575 PRESSAVG: 596900 601.239 -152.938 -75.6674 -152.938 488.213 -35.1273 -66.8956 -39.1558 -1141.98 GPRESSAVG: 596900 595.608 -166.695 -70.7126 -134.934 495.205 -43.6685 -62.6725 -35.0432 -1146.87 ENERGY: 596900 6366.5130 12260.4672 5038.9093 259.6809 -113493.6033 1372.7914 0.2554 0.0000 35159.7460 -53035.2400 308.0478 -88194.9861 -52850.8559 309.4483 -11477.2242 441.5755 456214.2635 -17.5100 -18.6858 SMD 597000 -13.1482 -11.991 4.1801 0 0 -331.561 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 597000 -12014.5 -100.178 391.421 -100.178 -11596.2 -138.8 392.53 -143.555 -13110.4 GPRESSURE: 597000 519.716 -161.887 78.9168 -224.327 396.755 -231.745 325.033 -123.528 -970.315 PRESSAVG: 597000 606.617 -20.5372 70.6813 -20.5372 503.615 -72.3152 73.5719 -79.2501 -1105.71 GPRESSAVG: 597000 610.106 -24.0751 65.3519 -22.7043 501.673 -65.4493 68.0049 -91.6312 -1104.73 TIMING: 597000 CPU: 13872.7, 0.0232733/step Wall: 13872.7, 0.0232733/step, 34.9294 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 597000 6462.3825 12252.2313 5046.7567 246.0755 -113507.8924 1209.4489 0.3809 0.0000 35193.5524 -53097.0643 308.3440 -88290.6166 -52922.8437 308.8870 -12240.3741 -17.9479 456635.2840 1.5090 2.3485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 597000 WRITING COORDINATES TO DCD FILE AT STEP 597000 WRITING COORDINATES TO RESTART FILE AT STEP 597000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 597000 FINISHED WRITING RESTART VELOCITIES SMD 597100 -13.1609 -12.0049 4.2691 0 0 -337.814 PRESSURE: 597100 -11579.4 -295.315 -125.746 -295.315 -11597.5 31.1804 -127.469 26.2179 -13369.3 GPRESSURE: 597100 787.115 -148.612 -34.2168 -55.4046 345.983 -142.44 -185.002 125.784 -1164.13 PRESSAVG: 597100 651.301 -126.045 67.3131 -126.045 483.359 -30.6627 65.8618 -38.9484 -1108.53 GPRESSAVG: 597100 642.221 -113.826 62.4619 -118.836 482.935 -38.7976 57.8774 -24.7958 -1097.12 ENERGY: 597100 6419.2129 12159.7137 5081.1230 229.3891 -113545.8356 1410.4610 0.6701 0.0000 35259.1727 -52986.0931 308.9189 -88245.2658 -52795.1370 309.5214 -12182.0722 -10.3440 457694.8346 8.7099 9.3460 SMD 597200 -12.9702 -11.9412 4.15151 0 0 -329.713 PRESSURE: 597200 -11287.9 -177.678 -153.944 -177.678 -11525.8 -36.8542 -155.254 -39.3314 -13123.2 GPRESSURE: 597200 837.029 -297.113 -146.927 -200.958 618.444 121.149 -11.8914 -24.6501 -1212.1 PRESSAVG: 597200 626.001 -1.95042 70.8356 -1.95042 481.9 15.796 70.9156 12.0257 -1156.79 GPRESSAVG: 597200 630.912 -14.6725 75.5884 -10.2337 480.803 24.0978 75.1173 19.4339 -1161.89 ENERGY: 597200 6340.6315 12478.8969 4997.1514 273.4304 -113612.3287 1492.9963 0.5112 0.0000 35023.4597 -53005.2512 306.8538 -88028.7110 -52822.2034 308.9212 -11979.0018 81.1249 458228.1109 -16.2962 -16.7254 SMD 597300 -13.4426 -11.6477 4.38033 0 0 -345.681 PRESSURE: 597300 -11460.6 -181.138 -219.311 -181.138 -12215.6 109.499 -210.18 109.338 -13370 GPRESSURE: 597300 696.802 -21.4859 -16.8999 141.048 306.661 140.777 78.4799 44.9426 -929.472 PRESSAVG: 597300 644.249 -90.01 64.93 -90.01 513.242 -125.313 64.9947 -125.633 -1180.28 GPRESSAVG: 597300 642.875 -86.0819 62.5284 -91.2921 506.415 -118.121 68.8 -135.332 -1173.31 ENERGY: 597300 6427.9635 12171.7545 5010.8438 262.9671 -113628.5103 1327.9490 0.7023 0.0000 35422.4308 -53003.8994 310.3493 -88426.3302 -52816.4277 309.2167 -12348.7544 24.6635 457627.1187 -7.5961 -8.0064 SMD 597400 -13.1325 -11.8614 4.45001 0 0 -350.591 PRESSURE: 597400 -11531.9 -258.19 -336.643 -258.19 -12232.5 -581.576 -334.979 -579.311 -13803.6 GPRESSURE: 597400 653.464 -205.477 -68.3561 -281.969 204.568 -454.825 -145.84 -214.436 -1344.22 PRESSAVG: 597400 756.653 -39.4896 -2.2316 -39.4896 418.526 -41.2226 3.88207 -39.5411 -1111.35 GPRESSAVG: 597400 758.311 -32.514 -8.35288 -41.6482 424.456 -44.9665 4.85931 -38.7309 -1116.78 ENERGY: 597400 6458.2243 12385.3061 4983.5094 217.2781 -113678.3370 1326.3395 0.5463 0.0000 35141.1942 -53165.9392 307.8853 -88307.1333 -52981.9670 309.2333 -12522.6663 -162.0630 456722.5290 21.2753 21.9944 SMD 597500 -12.503 -11.6179 4.05562 0 0 -323.259 PRESSURE: 597500 -10846.7 -156.981 174.861 -156.981 -11431.5 -444.044 178.818 -443.833 -13456.4 GPRESSURE: 597500 1175.33 47.9887 73.353 -138.339 646.71 -152.455 31.1384 -188.432 -1204.78 PRESSAVG: 597500 745.991 -97.9009 -0.965319 -97.9009 506.578 -158.227 -0.162221 -159.463 -1284.03 GPRESSAVG: 597500 742.761 -97.7883 9.82136 -101.461 503.839 -156.294 -11.3813 -162.41 -1281.43 ENERGY: 597500 6358.6334 12113.3026 4979.0220 247.4334 -113526.3885 1334.0727 0.4022 0.0000 35261.1047 -53232.4175 308.9359 -88493.5222 -53042.0996 308.7645 -11911.5375 205.7559 456386.8279 -10.4854 -11.6109 SMD 597600 -12.3338 -11.0503 4.14953 0 0 -329.854 PRESSURE: 597600 -11048.3 -97.5911 287.542 -97.5911 -11802.4 -391.494 280.412 -385.739 -12923.3 GPRESSURE: 597600 1036.75 27.1203 214.653 26.3433 499.835 -14.617 84.6891 -38.3501 -1001.08 PRESSAVG: 597600 700.735 -54.7071 -16.3575 -54.7071 417.868 -78.9278 -16.9661 -76.3979 -1134.48 GPRESSAVG: 597600 711.832 -68.3746 -30.7723 -44.9234 423.777 -75.9466 -9.33776 -82.5533 -1135.96 ENERGY: 597600 6431.2719 12182.0486 4977.8113 229.1424 -113400.1826 1293.0167 0.7123 0.0000 35044.3917 -53241.7877 307.0372 -88286.1794 -53057.4728 308.3213 -11924.6598 178.5014 455822.5484 -5.2919 -0.1164 SMD 597700 -13.0865 -11.4272 4.31163 0 0 -341.186 PRESSURE: 597700 -11509.4 -40.5289 -56.9412 -40.5289 -12061.6 -342.268 -63.9982 -335.737 -13466.4 GPRESSURE: 597700 646.631 1.89362 92.5949 -255.515 244.698 -189.422 144.805 136.381 -1421.74 PRESSAVG: 597700 848.015 -77.9217 -24.2403 -77.9217 520.16 -112.356 -30.8875 -101.664 -1306.69 GPRESSAVG: 597700 841.04 -72.3791 -13.8117 -80.1771 521.047 -124.429 -22.7562 -92.6072 -1305.36 ENERGY: 597700 6269.2019 12276.5989 5014.0185 251.2554 -113487.7976 1130.2770 1.2706 0.0000 35175.2955 -53369.8798 308.1841 -88545.1753 -53183.1562 308.2871 -12345.7722 -176.8023 455789.2983 20.4965 18.9093 SMD 597800 -13.1731 -11.8813 4.09905 0 0 -326.486 PRESSURE: 597800 -11875.9 -116.905 -160.54 -116.905 -11795.9 44.9815 -171.758 47.2917 -13271 GPRESSURE: 597800 634.376 -92.8384 -67.1327 -243.011 572.148 -97.3928 -303.894 -145.98 -985.247 PRESSAVG: 597800 732.778 26.7412 -75.5436 26.7412 501.343 -65.1666 -82.084 -58.9073 -1228.09 GPRESSAVG: 597800 728.883 35.7919 -68.7999 20.4149 494.109 -61.0376 -86.6997 -66.5154 -1228.51 ENERGY: 597800 6431.6850 12136.0851 4982.9722 244.1645 -113568.5811 1209.2098 1.4497 0.0000 35226.4783 -53336.5365 308.6325 -88563.0148 -53154.5251 308.8721 -12314.2566 73.7593 454938.8789 2.0102 -1.8396 SMD 597900 -12.8387 -11.6435 3.77567 0 0 -304.087 PRESSURE: 597900 -12280.3 260.281 -193.456 260.281 -11127.1 342.528 -199.532 333.018 -13260.7 GPRESSURE: 597900 128.738 139.77 27.6242 24.8337 934.144 83.6781 -27.6202 112.559 -999.106 PRESSAVG: 597900 521.409 14.7982 36.8032 14.7982 543.508 48.1579 26.7811 43.4949 -1102.45 GPRESSAVG: 597900 531.185 16.1019 35.3631 17.527 542.523 48.8798 16.997 42.3229 -1106.11 ENERGY: 597900 6401.9195 12296.7006 4969.0897 228.9002 -113707.3183 1331.5213 0.8681 0.0000 35124.9296 -53353.3892 307.7428 -88478.3189 -53166.0954 308.4653 -12222.6977 21.2589 455901.8762 -12.5116 -10.8019 SMD 598000 -12.9329 -11.7489 3.77713 0 0 -304.257 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 598000 -11355.2 -221.685 63.7421 -221.685 -11604.7 96.2208 40.5112 90.2055 -12588.5 GPRESSURE: 598000 651.362 -259.946 88.6133 -98.2413 753.106 59.659 98.0485 156.458 -514.182 PRESSAVG: 598000 655.27 -13.6726 76.7272 -13.6726 551.883 11.778 64.5719 5.01169 -1286.77 GPRESSAVG: 598000 653.962 -11.8675 69.2007 -11.5107 551.173 17.8816 69.0876 1.75035 -1283.9 TIMING: 598000 CPU: 13896, 0.0232504/step Wall: 13896, 0.0232504/step, 34.8885 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 598000 6370.5082 12197.6497 5023.7336 240.5731 -113694.5502 1426.8808 2.4731 0.0000 35051.9829 -53380.7490 307.1037 -88432.7318 -53191.8102 307.5250 -11849.4582 296.7621 455925.0178 -26.5375 -26.2563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 598000 WRITING COORDINATES TO DCD FILE AT STEP 598000 WRITING COORDINATES TO RESTART FILE AT STEP 598000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 598000 FINISHED WRITING RESTART VELOCITIES SMD 598100 -13.2732 -12.0466 3.82528 0 0 -307.673 PRESSURE: 598100 -11320.4 -212.534 204.981 -212.534 -11676 -112.23 184.038 -119.246 -13178 GPRESSURE: 598100 784.503 -104.522 177.356 -148.888 617.528 35.7202 153.703 31.5359 -977.879 PRESSAVG: 598100 668.73 -35.6096 14.8114 -35.6096 508.678 -82.339 -4.38223 -83.7191 -1087.95 GPRESSAVG: 598100 671.756 -42.6809 6.87221 -34.2959 517.221 -88.2277 -9.98214 -67.806 -1096.74 ENERGY: 598100 6351.2957 12114.0403 5043.4729 243.5956 -113334.7127 1331.0435 2.3251 0.0000 34822.4350 -53426.5047 305.0925 -88248.9397 -53239.0732 307.5216 -12058.1716 141.3842 455690.8267 29.8209 30.7463 SMD 598200 -13.4242 -12.2435 4.071 0 0 -324.814 PRESSURE: 598200 -11501.2 313.923 -103.253 313.923 -11232.9 119.645 -121.256 118.465 -13469.8 GPRESSURE: 598200 681.664 139.499 -163.116 142.601 727.742 -25.2406 -76.4257 192.869 -1025.58 PRESSAVG: 598200 608.633 39.1692 -33.936 39.1692 566.593 71.294 -53.0447 65.9945 -1144.83 GPRESSAVG: 598200 607.324 35.6256 -25.3526 30.4029 551.827 79.1588 -44.8712 60.166 -1132.92 ENERGY: 598200 6373.2900 12214.5943 5057.3576 244.4542 -113767.3829 1473.4577 2.0361 0.0000 35047.3716 -53354.8215 307.0633 -88402.1931 -53165.2841 307.5918 -12067.9603 127.9422 455754.4774 10.1329 8.7426 SMD 598300 -13.7983 -11.8372 4.26073 0 0 -338.066 PRESSURE: 598300 -11199.7 -31.0208 -235.824 -31.0208 -11379 -250.632 -255.751 -251.143 -13109.1 GPRESSURE: 598300 953.067 -16.861 -216.771 -224.214 789.839 -219.234 -204.756 -36.9748 -853.99 PRESSAVG: 598300 671.387 9.53582 5.07721 9.53582 507.446 112.103 -12.0151 115.857 -1191.75 GPRESSAVG: 598300 668.769 16.6873 10.2157 12.1409 512.064 108.094 -20.0202 111.92 -1195.88 ENERGY: 598300 6498.0244 12096.9328 5037.4007 221.4786 -113805.4916 1450.0055 1.9345 0.0000 35096.8133 -53402.9018 307.4965 -88499.7152 -53219.1537 308.1315 -11895.9512 296.3052 455432.2926 -4.3053 -5.0169 SMD 598400 -13.4943 -12.1644 4.5174 0 0 -355.969 PRESSURE: 598400 -12173.6 274.985 106.585 274.985 -11931.1 128.229 97.4645 121.453 -13064.1 GPRESSURE: 598400 254.716 143.027 53.7515 169.058 257.633 153.113 -28.6427 255.66 -1143.04 PRESSAVG: 598400 707.549 28.1337 47.7389 28.1337 392.434 60.6756 32.3857 56.3922 -1043.55 GPRESSAVG: 598400 707.408 26.8544 41.9324 29.5946 392.076 54.5264 32.7584 58.2605 -1050.69 ENERGY: 598400 6360.6263 12228.4611 5051.4937 228.1212 -113365.3211 1197.1392 1.2711 0.0000 34965.8164 -53332.3922 306.3487 -88298.2086 -53147.5910 308.0200 -12389.6218 -210.2295 456375.8037 18.8119 16.2638 SMD 598500 -13.3368 -12.4285 4.10057 0 0 -327.077 PRESSURE: 598500 -12697.9 -70.3124 111.554 -70.3124 -12034.6 267.943 94.8865 268.025 -13455.5 GPRESSURE: 598500 195.374 -26.766 175.556 -33.6044 239.264 115.694 6.31861 249.579 -1210.33 PRESSAVG: 598500 527.785 -2.0549 -80.6919 -2.0549 557.5 126.935 -92.1277 125.387 -1116.65 GPRESSAVG: 598500 537.785 -3.76257 -83.5923 5.67321 562.234 130.076 -85.149 120.27 -1118.72 ENERGY: 598500 6424.2774 12102.0378 4992.6441 256.5567 -113206.0611 1042.6008 1.8487 0.0000 35035.0343 -53351.0614 306.9552 -88386.0957 -53159.0216 307.7313 -12729.3255 -258.5640 456879.0899 -10.4545 -6.2339 SMD 598600 -13.6024 -12.1113 4.59428 0 0 -361.449 PRESSURE: 598600 -11553.1 -80.0073 8.26528 -80.0073 -11241.3 351.146 -12.0174 348.506 -13061.4 GPRESSURE: 598600 933.027 12.4895 175.895 37.5644 830.644 24.175 78.5589 203.437 -935.774 PRESSAVG: 598600 507.059 -46.9379 41.0924 -46.9379 525.939 111.169 25.4944 108.726 -995.752 GPRESSAVG: 598600 495.052 -45.0852 46.9471 -54.3727 523.696 105.753 24.8902 121.145 -988.313 ENERGY: 598600 6329.7805 12154.8827 5018.5330 229.4220 -113345.7866 1241.0224 1.8679 0.0000 35068.7101 -53301.5680 307.2502 -88370.2781 -53111.0115 307.3078 -11951.9492 275.9656 455499.5964 12.4151 10.1450 SMD 598700 -13.5117 -12.3295 4.3905 0 0 -347.36 PRESSURE: 598700 -12459 45.1859 39.9241 45.1859 -11591.9 125.762 21.2675 116.197 -13293.5 GPRESSURE: 598700 293.348 22.9103 168 153.463 399.942 66.9818 179.557 -2.40557 -1319.51 PRESSAVG: 598700 458.277 -123.176 -3.28827 -123.176 661.6 241.355 -25.4127 236.432 -1144.39 GPRESSAVG: 598700 453.044 -125.796 -0.963198 -112.397 664.493 235.838 -30.761 231.074 -1148.16 ENERGY: 598700 6414.8421 12078.5209 5036.0075 231.8452 -113638.7848 1317.3309 1.8848 0.0000 35339.5819 -53218.7716 309.6234 -88558.3535 -53029.2573 308.9481 -12448.1419 -208.7409 456366.3005 -8.1705 -10.2060 SMD 598800 -13.097 -12.0027 4.14178 0 0 -330.149 PRESSURE: 598800 -11827.1 -478.792 105.498 -478.792 -11462.3 334.807 92.8801 321.351 -12820.5 GPRESSURE: 598800 598.866 -288.946 266.581 -377.42 597.072 197.927 160.217 104.928 -949.99 PRESSAVG: 598800 509.667 -76.7912 143.731 -76.7912 648.269 93.3552 126.571 79.9192 -1065.14 GPRESSAVG: 598800 513.559 -72.0673 143.465 -76.9355 648.144 107.473 126.7 65.8677 -1066.06 ENERGY: 598800 6454.8645 12060.3027 5052.8959 236.9914 -113596.8482 1306.1893 1.2866 0.0000 35191.7569 -53292.5610 308.3283 -88484.3179 -53102.1773 309.0945 -12036.6294 81.9827 456113.6853 30.9320 31.8819 SMD 598900 -13.1171 -11.6494 4.3077 0 0 -341.746 PRESSURE: 598900 -11970.1 41.274 254.188 41.274 -11492.7 5.79014 238.217 7.29815 -13657.2 GPRESSURE: 598900 212.109 9.73792 212.425 128.635 547.267 -21.4302 10.7295 -60.6052 -1637.85 PRESSAVG: 598900 499.293 -2.2649 102.859 -2.2649 736.255 62.1794 85.5259 56.507 -1272.3 GPRESSAVG: 598900 507.673 -2.67244 98.0135 5.19167 737.443 53.397 86.3277 70.834 -1281.17 ENERGY: 598900 6449.8023 12055.3678 5045.1402 232.7844 -113545.7576 1332.4692 1.6953 0.0000 35196.2599 -53232.2386 308.3677 -88428.4984 -53046.3249 308.3297 -12373.3396 -292.8236 456924.9460 -12.2511 -12.0163 SMD 599000 -12.9921 -11.4281 4.65367 0 0 -365.854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 599000 -11317.9 -210.338 208.96 -210.338 -11524 -0.293664 197.32 -2.24203 -13739.1 GPRESSURE: 599000 828.898 -18.2568 294.796 -7.56847 798.652 48.1933 97.3879 17.7331 -1407.95 PRESSAVG: 599000 638.932 27.905 79.7584 27.905 569.491 61.5781 66.5142 60.2079 -1229.62 GPRESSAVG: 599000 633.866 26.1904 83.5715 12.6999 566.525 63.2101 59.1846 58.4951 -1215.86 TIMING: 599000 CPU: 13919.3, 0.0233232/step Wall: 13919.3, 0.0233232/step, 34.9913 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 599000 6400.3898 12125.2150 5086.5382 245.5411 -113555.7899 1278.7505 1.5030 0.0000 35219.8797 -53197.9726 308.5747 -88417.8523 -53008.0235 308.1855 -12193.6728 73.2001 457508.2450 -7.0669 -5.1570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 599000 WRITING COORDINATES TO DCD FILE AT STEP 599000 WRITING COORDINATES TO RESTART FILE AT STEP 599000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 599000 FINISHED WRITING RESTART VELOCITIES SMD 599100 -12.7859 -11.4738 4.43317 0 0 -350.603 PRESSURE: 599100 -11262.5 60.0165 354.225 60.0165 -11626 290.657 343.818 289.208 -12823.3 GPRESSURE: 599100 1033.49 111.266 206.805 170.061 684.282 260.24 370.486 123.699 -778.595 PRESSAVG: 599100 672.796 -0.67046 95.6838 -0.67046 580.288 94.9538 86.3095 94.8969 -1255.42 GPRESSAVG: 599100 673.355 -7.98948 96.7931 -0.521773 577.762 92.3778 86.0316 82.3922 -1264.36 ENERGY: 599100 6372.0034 12170.4634 5048.0579 233.2376 -113594.7454 1422.1782 1.4700 0.0000 35083.9445 -53263.3905 307.3837 -88347.3350 -53079.4003 307.5636 -11903.9343 313.0578 456343.9921 -0.7789 -4.4157 SMD 599200 -12.3612 -11.6779 4.17481 0 0 -332.722 PRESSURE: 599200 -11914.8 169.129 246.815 169.129 -11922.3 314.616 245.705 318.269 -13485.5 GPRESSURE: 599200 550.302 135.809 178.185 104.861 293.283 28.7262 157.854 149.678 -1298.58 PRESSAVG: 599200 541.574 -46.2818 58.1357 -46.2818 555.69 46.8045 51.5677 49.2551 -1129.23 GPRESSAVG: 599200 540.494 -44.7647 56.4923 -49.5391 555.957 42.4524 64.0995 60.5925 -1131.37 ENERGY: 599200 6420.1325 12050.9269 5047.4380 237.4342 -113424.6070 1248.3828 0.9290 0.0000 35250.0991 -53169.2646 308.8394 -88419.3637 -52981.5632 308.3654 -12440.8930 -151.6660 456040.1283 -10.6542 -11.6382 SMD 599300 -12.3517 -11.4522 4.24266 0 0 -337.506 PRESSURE: 599300 -11396.6 -281 116.163 -281 -11667.5 271.157 114.344 264.084 -13440.8 GPRESSURE: 599300 670.324 -164.516 213.477 -69.0776 292.348 171.778 62.9877 56.6976 -1394.38 PRESSAVG: 599300 730.619 -173.578 100.11 -173.578 563.207 -55.5168 97.4068 -56.4075 -1177.69 GPRESSAVG: 599300 731.601 -175.682 103.828 -166.679 561.457 -45.7468 91.7889 -54.4057 -1176.81 ENERGY: 599300 6423.8949 12228.4566 5054.9619 235.1071 -113217.8132 1059.3383 0.9552 0.0000 35046.0507 -53169.0485 307.0517 -88215.0992 -52975.3443 308.3376 -12168.3243 -143.9022 457227.1383 38.7104 38.7497 SMD 599400 -12.592 -11.7004 4.61266 0 0 -363.282 PRESSURE: 599400 -11291.9 167.903 89.2192 167.903 -11577.3 -45.2324 88.2864 -54.6937 -13452.8 GPRESSURE: 599400 725.852 80.6529 27.0492 -69.9676 618.727 -66.3991 99.994 -118.605 -1448.12 PRESSAVG: 599400 692.454 -152.48 98.6508 -152.48 471.436 30.8173 96.8466 23.0821 -1268.44 GPRESSAVG: 599400 689.729 -140.267 84.7644 -154.799 477.854 26.8792 96.3525 20.2548 -1263.35 ENERGY: 599400 6333.8651 12140.2575 5029.2992 248.5348 -113537.7070 1147.5728 0.6883 0.0000 35393.4431 -53244.0463 310.0953 -88637.4894 -53045.7318 308.5038 -12107.3618 -34.5131 456641.5911 -34.8495 -31.9236 SMD 599500 -13.1313 -11.5779 4.35767 0 0 -345.635 PRESSURE: 599500 -11777.6 105.152 244.405 105.152 -12024.9 -110.663 238.62 -117.778 -13214.4 GPRESSURE: 599500 365.917 -3.90683 143.821 37.2143 386.842 -216.035 198.071 -95.178 -1361.85 PRESSAVG: 599500 701.293 -139.442 29.7917 -139.442 509.774 10.6245 23.5825 1.14424 -1190.11 GPRESSAVG: 599500 696.121 -145.788 44.4247 -140.361 512.242 13.0988 9.38588 6.37597 -1188.64 ENERGY: 599500 6349.3767 12060.9250 5025.6364 248.0546 -113450.8716 1121.1114 1.3213 0.0000 35424.0983 -53220.3476 310.3639 -88644.4460 -53034.3984 308.7533 -12338.9722 -203.0296 456825.2953 6.9858 6.5760 SMD 599600 -12.7585 -11.7908 4.23656 0 0 -337.29 PRESSURE: 599600 -11978.8 -303.683 542.273 -303.683 -11646.2 -75.2435 533.293 -74.8631 -13027.5 GPRESSURE: 599600 459.427 -250.506 301.028 -160.25 587.219 -113.845 214.899 -63.2857 -972.59 PRESSAVG: 599600 549.409 -147.894 126.439 -147.894 548.597 -47.7774 119.491 -48.7456 -954.857 GPRESSAVG: 599600 559.856 -144.005 124.382 -153.743 545.427 -48.0565 130.547 -46.2832 -957.024 ENERGY: 599600 6401.3633 12178.9415 5065.1699 261.8604 -113520.8275 1299.5839 0.7801 0.0000 35128.1435 -53184.9848 307.7709 -88313.1284 -52995.8614 308.7000 -12217.5036 24.6854 455275.3489 47.7165 49.4195 SMD 599700 -12.5261 -11.9295 3.97314 0 0 -319.057 PRESSURE: 599700 -11808 -464.294 383.779 -464.294 -11798.3 2.15725 370.542 6.02269 -12828.6 GPRESSURE: 599700 487.601 -274.049 3.91419 -238.761 734.394 -15.3426 272.785 4.53609 -863.914 PRESSAVG: 599700 447.298 -125.68 87.8335 -125.68 553.273 64.5428 78.0504 67.744 -1029.06 GPRESSAVG: 599700 436.39 -126.385 91.2025 -113.969 559.423 67.9587 81.8494 60.0123 -1033.65 ENERGY: 599700 6411.1982 12202.1817 5057.4282 245.3562 -113367.3267 1199.4945 1.1798 0.0000 34998.6275 -53251.8604 306.6362 -88250.4879 -53062.8053 308.4264 -12144.9599 119.3601 456605.7705 -9.4959 -12.6111 SMD 599800 -12.1659 -12.3218 3.94054 0 0 -316.862 PRESSURE: 599800 -12171.3 -159.039 262.927 -159.039 -11896.1 -129.084 256.89 -126.772 -12928.6 GPRESSURE: 599800 81.4657 -227.667 159.805 -86.3504 409.006 97.761 154.018 53.7075 -891.939 PRESSAVG: 599800 519.667 -82.9033 159.343 -82.9033 451.598 19.0578 146.812 23.4597 -1043.9 GPRESSAVG: 599800 523.23 -83.6617 154.477 -82.839 444.666 29.1438 140.101 24.5085 -1038.17 ENERGY: 599800 6489.9920 12350.9424 5076.9345 252.7645 -113292.6898 868.2845 0.4763 0.0000 35022.3671 -53230.9285 306.8442 -88253.2956 -53042.8473 308.3664 -12332.0065 -133.8226 456153.0914 -24.2107 -23.4258 SMD 599900 -12.6911 -11.8164 4.40567 0 0 -349.248 PRESSURE: 599900 -11504.6 91.5131 385.448 91.5131 -11684.5 42.1882 377.664 42.9282 -13826.6 GPRESSURE: 599900 591.143 60.2985 366.336 157.236 252.675 117.868 153.327 122.815 -1770.62 PRESSAVG: 599900 605.297 26.244 159.789 26.244 517.893 -12.0167 152.14 -15.1159 -1119.81 GPRESSAVG: 599900 604.772 32.9415 153.943 26.6467 514.795 -18.7284 158.251 -14.8333 -1116.2 ENERGY: 599900 6436.8848 12109.7533 5051.5888 253.6737 -113336.3577 1136.4224 0.3828 0.0000 35106.6992 -53240.9527 307.5831 -88347.6519 -53053.3896 308.3538 -12338.5698 -308.9335 456458.4554 1.1284 1.1221 SMDTITLE: TS CURRENT_POSITION FORCE SMD 600000 -12.733 -11.6036 4.91103 0 0 -384.429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 600000 -11390.7 -443.115 -522.313 -443.115 -11194.8 -117.537 -530.832 -127.112 -13142.7 GPRESSURE: 600000 510.653 -166.12 -157.682 -197.531 881.539 124.408 -164.982 44.3588 -1208.64 PRESSAVG: 600000 676.607 -82.095 23.4362 -82.095 609.385 -8.85123 12.78 -13.9735 -1259.09 GPRESSAVG: 600000 678.62 -85.7035 35.6977 -85.3242 614.844 -11.3723 14.0819 -7.42716 -1265.59 TIMING: 600000 CPU: 13942.5, 0.023167/step Wall: 13942.5, 0.023167/step, 34.7505 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600000 6398.7240 12135.1852 5057.7765 247.1143 -113469.3817 1298.4188 1.4800 0.0000 35067.1747 -53263.5082 307.2368 -88330.6829 -53075.5113 308.1151 -11909.4007 61.1833 456925.5149 8.9679 9.2901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600000 WRITING COORDINATES TO DCD FILE AT STEP 600000 WRITING COORDINATES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART VELOCITIES SMD 600100 -12.5993 -11.3976 4.83557 0 0 -379.256 PRESSURE: 600100 -11918.7 -275.47 -175.795 -275.47 -11697.8 -91.7173 -189.816 -105.109 -13559.5 GPRESSURE: 600100 736.327 -167.135 -34.6609 -190.496 408.136 187.821 -165.858 68.7174 -1288.83 PRESSAVG: 600100 681.427 -141.378 36.0786 -141.378 578.539 -18.5144 25.1246 -31.134 -1204.98 GPRESSAVG: 600100 688.131 -137.525 35.7712 -146.233 576.911 -20.1835 9.20443 -32.4952 -1204.18 ENERGY: 600100 6428.2674 12242.4239 5055.5403 253.9562 -113424.6033 1234.7778 1.7514 0.0000 35104.1992 -53103.6872 307.5612 -88207.8864 -52918.5781 308.3795 -12392.0092 -48.1205 456924.9234 18.3302 20.2863 SMD 600200 -12.7765 -11.8858 4.49732 0 0 -355.824 PRESSURE: 600200 -11999.6 -459.827 205.432 -459.827 -11552.2 3.13312 191.928 -13.9823 -13183.3 GPRESSURE: 600200 650.578 -257.35 103.051 -121.124 711.604 178.691 -176.34 155.467 -1151.76 PRESSAVG: 600200 630.517 -75.2072 59.1333 -75.2072 557.125 -32.8605 47.7384 -50.6346 -1154.87 GPRESSAVG: 600200 631.034 -74.2765 53.2655 -85.506 566.16 -23.6905 63.817 -55.597 -1166.72 ENERGY: 600200 6422.1749 12172.5839 5018.3039 245.8110 -113749.2304 1392.7775 1.6052 0.0000 35441.5418 -53054.4322 310.5167 -88495.9739 -52875.7544 308.8934 -12245.0066 70.1392 455640.3643 10.9227 10.1575 LDB: ============= START OF LOAD BALANCING ============== 13991.5 LDB: ============== END OF LOAD BALANCING =============== 13991.5 SMD 600300 -12.9313 -12.2567 4.29389 0 0 -341.76 PRESSURE: 600300 -12315.4 -340.766 583.335 -340.766 -11316.1 269.161 570.666 255.34 -13209.4 GPRESSURE: 600300 335.5 -305.247 378.666 -352.617 836.175 104.278 226.799 151.518 -1204.87 PRESSAVG: 600300 679.307 -149.521 57.802 -149.521 543.179 99.8556 45.5643 85.4468 -1222.11 GPRESSAVG: 600300 670.173 -154.922 60.1315 -147.448 528.266 91.2401 30.3329 85.4318 -1207.68 ENERGY: 600300 6467.1923 12218.4384 5040.4674 243.2294 -113555.0693 1274.8191 1.8835 0.0000 35123.9289 -53185.1103 307.7340 -88309.0392 -53000.5680 309.6802 -12280.2862 -11.0638 456148.0717 0.1268 -3.0795 LDB: ============= START OF LOAD BALANCING ============== 13993.9 LDB: TIME 13993.9 LOAD: AVG 1.53656 MAX 1.59189 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25361 LDB: TIME 13993.9 LOAD: AVG 1.53656 MAX 1.59189 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25361 LDB: ============== END OF LOAD BALANCING =============== 13993.9 SMD 600400 -13.0457 -11.9716 4.53256 0 0 -358.412 PRESSURE: 600400 -12152.6 -307.855 207.697 -307.855 -11700.8 370.614 187.453 352.4 -13848.6 GPRESSURE: 600400 504.754 -246.161 144.32 -150.757 515.725 233.258 186.105 219.678 -1440.45 PRESSAVG: 600400 645.952 -165.899 135.808 -165.899 601.168 93.5361 118.213 78.1197 -1141.65 GPRESSAVG: 600400 653.539 -171.54 127.307 -165.036 605.169 87.4463 139.24 73.6317 -1146.36 ENERGY: 600400 6440.8123 12073.5467 5026.3796 249.6586 -113874.8369 1486.1797 2.9148 0.0000 35431.8748 -53163.4705 310.4321 -88595.3453 -52981.4730 309.4217 -12567.3612 -139.9901 456013.3521 35.1567 37.4476 SMD 600500 -13.0609 -11.7055 4.49885 0 0 -356.139 PRESSURE: 600500 -11852.8 -100.037 -67.6826 -100.037 -11292.5 59.6502 -83.5581 51.3292 -13578.8 GPRESSURE: 600500 525.61 -0.429221 -153.703 -5.51228 699.124 -41.2944 105.545 96.4353 -1308.19 PRESSAVG: 600500 610.563 -155.516 161.776 -155.516 632.914 102.466 143.161 89.9596 -1222.12 GPRESSAVG: 600500 599.244 -152.049 161.473 -153.957 636.609 100.95 144.105 95.544 -1227.41 ENERGY: 600500 6488.5070 12195.9612 5012.8759 251.2377 -113655.2863 1204.6767 2.0199 0.0000 35393.0255 -53106.9825 310.0917 -88500.0080 -52919.2486 308.8007 -12241.3631 -27.8187 456336.6404 7.1182 2.8135 SMD 600600 -13.1255 -12.0059 4.22269 0 0 -337.021 PRESSURE: 600600 -11658.4 -421.487 207.338 -421.487 -11285.6 -18.1673 185.64 -21.0917 -13576.5 GPRESSURE: 600600 251.044 -322.143 103.649 -323.674 428.207 28.7167 106.068 97.2567 -1488.36 PRESSAVG: 600600 615.358 -151.008 97.9395 -151.008 629.765 62.3107 78.5933 54.6109 -1243.76 GPRESSAVG: 600600 611.553 -160.673 96.858 -137.111 632.44 67.5052 64.1277 57.7595 -1248.11 ENERGY: 600600 6534.0260 12282.2785 5025.3020 245.6939 -113351.3448 1048.3646 2.3281 0.0000 35165.6653 -53047.6865 308.0997 -88213.3518 -52861.1113 309.0441 -12173.5218 -269.7024 457413.9078 0.4527 -1.3735 SMD 600700 -13.207 -12.003 4.11809 0 0 -329.823 PRESSURE: 600700 -11227 -33.7773 248.908 -33.7773 -11463.9 351.062 230.069 343.507 -13358.6 GPRESSURE: 600700 648.534 -149.223 164.641 -11.1181 569.401 359.245 58.655 430.325 -1433.34 PRESSAVG: 600700 618.873 -143.671 86.8317 -143.671 572.427 110.307 64.9086 105.053 -1115.08 GPRESSAVG: 600700 629.6 -135.96 86.7248 -155.863 568.116 107.986 62.2545 102.798 -1105.62 ENERGY: 600700 6391.4888 12241.1432 5014.5556 247.2472 -113196.4763 1046.5234 2.0629 0.0000 35245.5626 -53007.8928 308.7997 -88253.4554 -52826.0822 308.9019 -12016.5148 -71.8018 456961.2513 25.4065 30.6981 SMD 600800 -12.9979 -12.1515 4.05549 0 0 -325.543 PRESSURE: 600800 -11430.5 49.5252 -222.29 49.5252 -11392.4 94.1644 -236.267 83.8371 -13510.3 GPRESSURE: 600800 721.82 -16.9865 -229.225 -91.346 615.201 161.258 -319.018 107.953 -1351.76 PRESSAVG: 600800 650.754 -118.962 63.1478 -118.962 651.671 80.1651 48.1597 68.7064 -1355.17 GPRESSAVG: 600800 650.511 -117.427 57.7204 -109.809 655.808 82.058 54.292 65.2697 -1355.87 ENERGY: 600800 6410.9135 12310.1019 5025.3181 239.4964 -113349.6636 1131.8455 2.0145 0.0000 35229.9482 -53000.0255 308.6629 -88229.9737 -52804.9843 308.9452 -12111.0563 -4.9141 456602.0482 -17.5814 -16.5161 SMD 600900 -13.1434 -11.5315 4.64875 0 0 -366.832 PRESSURE: 600900 -11899.3 -344.142 164.031 -344.142 -11606.3 94.4689 147.798 89.3462 -13364.2 GPRESSURE: 600900 233.613 -298.467 170.276 -275.517 436.371 143.706 -83.9761 -69.2266 -1316.61 PRESSAVG: 600900 575.077 -103.661 112.245 -103.661 679.757 104.558 95.2093 97.9089 -1219.98 GPRESSAVG: 600900 575.209 -101.557 121.48 -110.744 676.101 111.873 102.821 92.2297 -1219.02 ENERGY: 600900 6448.2198 12278.8376 5101.7747 266.9454 -113271.6656 1056.1825 1.6998 0.0000 35037.2437 -53080.7622 306.9745 -88118.0059 -52892.2204 308.7479 -12289.9339 -215.5437 457128.8621 11.6188 10.7636 SMD 601000 -13.0779 -11.4148 4.75565 0 0 -374.328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 601000 -11892.9 -676.322 359.752 -676.322 -12173.4 100.767 356.795 84.9272 -13719.3 GPRESSURE: 601000 358.617 -421.57 241.761 -567.891 21.7444 -20.2662 -3.14928 41.4278 -1685.67 PRESSAVG: 601000 579.428 -160.326 65.3477 -160.326 607.751 28.2116 54.2296 19.0449 -1212.65 GPRESSAVG: 601000 580.006 -154.14 70.5189 -155.359 608.536 22.5567 45.0782 26.5133 -1208.38 TIMING: 601000 CPU: 13965.8, 0.0233249/step Wall: 13965.8, 0.0233249/step, 34.9808 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 601000 6497.5664 12244.7252 4937.7515 262.2979 -113472.6265 1180.5607 1.3534 0.0000 35160.5500 -53187.8214 308.0549 -88348.3714 -53008.2812 309.1136 -12595.2217 -435.1024 457913.3297 -8.4894 -6.6135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 601000 WRITING COORDINATES TO DCD FILE AT STEP 601000 WRITING COORDINATES TO RESTART FILE AT STEP 601000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 601000 FINISHED WRITING RESTART VELOCITIES SMD 601100 -12.2625 -11.4943 4.22743 0 0 -337.698 PRESSURE: 601100 -11475.4 -105.976 259.065 -105.976 -11436.6 19.4496 252.735 -4.51353 -12669.1 GPRESSURE: 601100 911.935 -33.6552 132.207 -122.996 1030.91 116.869 14.1427 -97.1866 -464.585 PRESSAVG: 601100 636.969 -184.009 66.873 -184.009 547.763 93.7453 61.9073 73.1517 -1148.17 GPRESSAVG: 601100 632.242 -187.838 62.8 -185.043 547.278 90.655 69.6122 71.1886 -1136.4 ENERGY: 601100 6354.7689 12250.1834 5092.5771 239.0575 -113728.4917 1430.1432 2.3802 0.0000 35173.0002 -53186.3811 308.1640 -88359.3813 -52997.1051 308.1410 -11860.3636 492.7542 456366.1568 12.1884 14.3719 SMD 601200 -12.3561 -11.1761 4.09214 0 0 -328.368 PRESSURE: 601200 -11917.5 -391.362 -41.2186 -391.362 -11774.1 232.196 -61.0888 213.825 -13788.6 GPRESSURE: 601200 539.913 -365.563 -126.296 -416.644 561.971 114.649 -56.4261 -4.11117 -1313.46 PRESSAVG: 601200 650.166 -216.25 62.2112 -216.25 710.113 87.6509 47.1786 65.4001 -1229.25 GPRESSAVG: 601200 651.502 -215.709 61.4476 -211.312 700.805 92.4735 38.0097 75.1619 -1242.48 ENERGY: 601200 6349.0517 12189.5642 5039.8162 249.6286 -113729.1672 1413.7259 2.6136 0.0000 35510.1294 -52974.6378 311.1177 -88484.7672 -52775.9124 308.5217 -12493.3778 -70.5241 455740.0753 43.6764 36.6089 SMD 601300 -12.9936 -11.1373 4.72418 0 0 -372.35 PRESSURE: 601300 -11559.4 -113.486 -169.39 -113.486 -11219.8 326.02 -189.129 313.241 -13477.6 GPRESSURE: 601300 770.415 149.133 -66.4893 56.649 667.35 86.474 -15.3757 67.6858 -1168.72 PRESSAVG: 601300 609.532 -150.416 -5.60365 -150.416 738.782 86.4138 -28.1391 72.7612 -1394.1 GPRESSAVG: 601300 615.669 -145.448 -5.00239 -151.989 728.797 86.5316 -25.1016 68.6542 -1400.25 ENERGY: 601300 6384.8574 12279.1676 5084.1455 255.4056 -113245.9096 1136.8208 2.3995 0.0000 35052.3766 -53050.7366 307.1071 -88103.1132 -52859.0793 309.5055 -12085.5666 89.6835 456203.1540 -15.2619 -18.5941 SMD 601400 -13.1262 -11.6139 4.44297 0 0 -352.881 PRESSURE: 601400 -12233.2 -232.555 282.731 -232.555 -11263.2 206.228 260.309 191.114 -13604.1 GPRESSURE: 601400 20.7675 -44.3514 101.464 -2.27394 580.893 86.6272 323.39 206.834 -1532.06 PRESSAVG: 601400 611.913 -85.3658 -41.6536 -85.3658 650.763 66.9905 -64.0592 54.1112 -1180.13 GPRESSAVG: 601400 598.12 -93.0508 -39.7089 -92.8852 665.872 61.923 -56.8993 63.7492 -1172.77 ENERGY: 601400 6519.6851 12280.2649 5042.1621 238.0128 -113207.8009 1100.7329 2.5255 0.0000 35065.6305 -52958.7871 307.2232 -88024.4176 -52779.5999 308.9610 -12366.8358 -310.1345 456446.2124 27.5161 30.4085 SMD 601500 -13.3256 -11.7593 3.93689 0 0 -317.79 PRESSURE: 601500 -12132.2 -362.328 324.737 -362.328 -11104.9 -470.149 312.964 -481.46 -13429.7 GPRESSURE: 601500 74.4257 -240.99 75.6811 -260.904 459.906 -259.418 202.165 -211.853 -1462.09 PRESSAVG: 601500 429.034 -78.107 87.6096 -78.107 716.694 7.283 68.6742 -7.77248 -1166.92 GPRESSAVG: 601500 438.572 -83.0324 94.1477 -82.5058 719.04 14.9201 53.3016 -19.2795 -1172.79 ENERGY: 601500 6410.6561 12236.0522 4968.1335 249.9203 -113032.3950 938.7391 1.8440 0.0000 35298.1764 -52928.8734 309.2607 -88227.0498 -52737.1250 309.6225 -12222.2545 -309.2532 456486.1417 -7.0629 -5.0605 SMD 601600 -13.4176 -11.9706 4.37169 0 0 -348.068 PRESSURE: 601600 -11903.9 -428.531 401.621 -428.531 -11527.2 46.644 392.323 43.3996 -12736.3 GPRESSURE: 601600 695.601 -252.054 379.794 -77.7097 649.223 4.83146 271.286 61.4019 -630.754 PRESSAVG: 601600 464.859 -107.702 72.9329 -107.702 554.686 15.5054 65.1307 7.04854 -1083.87 GPRESSAVG: 601600 471.145 -112.667 63.7994 -90.2111 552.419 17.8374 75.3031 4.86539 -1076.95 ENERGY: 601600 6403.8328 12266.4532 5022.8207 230.5799 -113432.5162 1183.2206 1.8992 0.0000 35414.7251 -52908.9846 310.2818 -88323.7097 -52723.0336 309.4495 -12055.8041 238.0235 455661.4606 -21.4403 -17.7960 SMD 601700 -13.2901 -11.9179 4.62878 0 0 -366 PRESSURE: 601700 -11672.9 -80.247 272.442 -80.247 -12141.1 -59.2475 260.206 -71.0022 -12889.7 GPRESSURE: 601700 834.862 -53.8845 107.529 206.164 344.897 -79.3109 64.4956 125.104 -667.374 PRESSAVG: 601700 516.829 -75.4868 74.7221 -75.4868 476.22 5.75894 64.8716 0.0366088 -1052.91 GPRESSAVG: 601700 516.196 -70.6349 72.091 -76.0759 479.6 -2.81483 64.3656 2.71476 -1053.77 ENERGY: 601700 6510.9769 12314.0618 5037.5823 244.6348 -113472.4594 1284.8311 1.6603 0.0000 35229.8757 -52848.8365 308.6623 -88078.7122 -52662.1432 309.7291 -12234.5687 170.7949 455333.9191 -19.9540 -19.3233 SMD 601800 -13.2189 -11.5934 4.51876 0 0 -358.426 PRESSURE: 601800 -12456.9 -349.72 -54.2571 -349.72 -12067.5 -87.8026 -66.1352 -105.263 -13043.5 GPRESSURE: 601800 210.849 -134.374 132.31 -294.53 393.237 51.5429 -27.4842 69.8651 -1037.48 PRESSAVG: 601800 568.014 -150.345 33.4134 -150.345 595.414 57.8152 23.4457 42.9944 -1063.92 GPRESSAVG: 601800 562.647 -155.699 37.679 -158.195 586.492 68.2475 32.0506 42.4323 -1064.89 ENERGY: 601800 6468.0142 12189.7411 5122.3781 256.8053 -113323.7479 1185.2283 2.6168 0.0000 35217.8666 -52881.0976 308.5570 -88098.9641 -52700.0176 310.0035 -12522.6086 -144.4656 455977.7829 33.1688 28.0835 SMD 601900 -13.1744 -11.1958 4.33034 0 0 -345.404 PRESSURE: 601900 -12157.7 -310.692 -38.8178 -310.692 -11945.7 123.039 -43.4889 89.626 -13398.4 GPRESSURE: 601900 652.684 -149.987 -40.1409 -44.0232 452.395 221.889 101.95 14.0268 -1077.99 PRESSAVG: 601900 611.624 -158.131 106.636 -158.131 530.691 170.524 97.9018 147.273 -1116.42 GPRESSAVG: 601900 602.371 -150.376 97.9645 -162.516 543.668 156.958 105.683 142.474 -1122.74 ENERGY: 601900 6456.4548 12325.7133 5076.7837 248.7436 -113292.3986 1260.2185 3.5356 0.0000 35140.7582 -52780.1909 307.8815 -87920.9491 -52598.2710 309.3278 -12500.5801 9.0287 456600.3006 8.6324 7.7672 SMD 602000 -13.1479 -11.0088 4.47089 0 0 -355.238 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 602000 -11754.8 176.573 180.302 176.573 -11502.8 399.004 180.194 361.972 -13401.2 GPRESSURE: 602000 640.712 105.599 -7.02576 193.485 688.84 390.593 175.836 230.212 -1115.22 PRESSAVG: 602000 555.368 -148.894 68.1568 -148.894 590.329 -13.7942 68.7964 -47.5907 -1203.85 GPRESSAVG: 602000 559.562 -141.177 73.8223 -144.209 584.369 -6.49376 55.8045 -38.2542 -1199.73 TIMING: 602000 CPU: 13989.1, 0.023265/step Wall: 13989.1, 0.023265/step, 34.8845 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 602000 6553.9769 12318.6336 5007.4478 238.6865 -113603.6022 1418.8122 3.9270 0.0000 35338.6108 -52723.5074 309.6149 -88062.1182 -52545.3987 310.3740 -12219.6010 71.4424 455447.9611 -19.3852 -18.5990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 602000 WRITING COORDINATES TO DCD FILE AT STEP 602000 WRITING COORDINATES TO RESTART FILE AT STEP 602000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 602000 FINISHED WRITING RESTART VELOCITIES SMD 602100 -13.0567 -11.3207 4.31616 0 0 -344.557 PRESSURE: 602100 -11135.6 -374.03 -153.251 -374.03 -10859.9 36.5331 -146.854 5.04495 -12953.2 GPRESSURE: 602100 886.218 -279.931 -73.2607 -156.526 1260.43 35.7146 -37.9377 78.6958 -943.912 PRESSAVG: 602100 719.188 -58.9621 53.8432 -58.9621 557.128 73.7033 56.5961 39.6936 -1316.95 GPRESSAVG: 602100 727 -78.4077 53.5359 -50.6064 551.039 62.0458 53.6665 44.6712 -1320.81 ENERGY: 602100 6419.6702 12341.0338 4948.5459 241.6397 -113041.0113 1263.6610 2.7210 0.0000 35168.6302 -52655.1094 308.1257 -87823.7397 -52469.1585 309.8970 -11649.5460 400.9112 456220.5173 -13.5453 -14.2570 SMD 602200 -13.1083 -11.7066 4.22373 0 0 -338.205 PRESSURE: 602200 -11825.1 -71.9304 321.061 -71.9304 -11684.6 283.444 327.32 263.089 -13112.9 GPRESSURE: 602200 361.908 -88.5456 244.411 65.0942 692.576 281.242 145.797 183.668 -1032.19 PRESSAVG: 602200 610.967 -112.537 60.1053 -112.537 617.953 126.997 64.3592 101.838 -1164.38 GPRESSAVG: 602200 608.837 -101.261 51.8131 -125.766 625.422 133.412 67.6582 85.2033 -1158.31 ENERGY: 602200 6429.0999 12283.9082 5006.0648 253.2062 -113315.1975 1289.5942 2.2259 0.0000 35331.8139 -52719.2845 309.5554 -88051.0984 -52532.3833 310.0679 -12207.5610 7.4323 457064.2643 21.5128 25.3175 SMD 602300 -13.3641 -11.452 4.7532 0 0 -375.061 PRESSURE: 602300 -11730.3 -263.437 399.079 -263.437 -11744.3 6.53951 400.634 -17.4494 -13103.7 GPRESSURE: 602300 621.393 15.603 19.9007 -209.999 354.4 137.198 126.201 29.7453 -1257.58 PRESSAVG: 602300 641.865 17.0212 40.1536 17.0212 580.631 158.035 44.5601 137.479 -1292.55 GPRESSAVG: 602300 640.217 24.0872 48.73 25.0671 580.397 157.356 34.7233 146.061 -1291.6 ENERGY: 602300 6368.9757 12259.8775 5033.0183 242.7417 -113399.2139 1311.4726 2.2760 0.0000 35265.0842 -52915.7679 308.9707 -88180.8520 -52732.3620 310.0429 -12192.7413 -93.9295 457233.1028 -23.3510 -23.6614 SMD 602400 -13.4103 -11.4411 5.01755 0 0 -393.498 PRESSURE: 602400 -12183.7 110.845 313.12 110.845 -12623 -262.521 304.523 -280.504 -13839.1 GPRESSURE: 602400 330.198 135.94 2.16567 -32.8701 -3.51738 213.89 51.1332 -229.399 -1702.92 PRESSAVG: 602400 650.574 48.7779 75.3656 48.7779 639.319 18.5677 74.2641 -3.68661 -1194.38 GPRESSAVG: 602400 649.196 40.1087 79.4973 34.3721 632.465 22.796 72.5701 -0.963591 -1190.69 ENERGY: 602400 6494.6247 12229.8818 5027.8067 235.7655 -113221.9015 1073.8847 2.6718 0.0000 35222.0969 -52935.1694 308.5941 -88157.2663 -52751.6008 309.0918 -12881.9187 -458.7451 457203.8319 31.8387 30.3236 SMD 602500 -13.1586 -11.8216 4.87962 0 0 -383.984 PRESSURE: 602500 -11255.9 469.184 279.342 469.184 -11342.6 70.4565 268.618 61.3616 -12951.4 GPRESSURE: 602500 1009.54 184.737 98.475 193.166 889.169 179.485 -221.554 200.772 -901.225 PRESSAVG: 602500 473.191 -64.0486 89.0986 -64.0486 490.524 58.4566 80.7592 45.276 -1029.11 GPRESSAVG: 602500 469.389 -66.4488 86.4271 -54.3078 498.398 53.3933 77.0527 43.3172 -1038.24 ENERGY: 602500 6326.9238 12292.8235 5050.9225 236.3911 -112955.8864 941.2882 1.1353 0.0000 35211.5833 -52894.8187 308.5020 -88106.4020 -52701.7931 309.0756 -11849.9864 332.4960 456822.9670 -21.7993 -23.4837 SMD 602600 -12.8089 -11.9132 4.40387 0 0 -350.999 PRESSURE: 602600 -11608.8 -43.2567 411.504 -43.2567 -11887.3 414.846 395.363 412.408 -13691.9 GPRESSURE: 602600 450.215 -39.8525 124.079 -93.6756 182.244 308.367 177.217 293.6 -1472.53 PRESSAVG: 602600 503.551 44.0049 90.8074 44.0049 429.251 123.176 76.5026 116.608 -985 GPRESSAVG: 602600 500.828 45.4627 93.3179 44.1031 423.619 121.632 77.4261 115.678 -986.02 ENERGY: 602600 6526.1538 12189.3830 5003.1397 256.0418 -112931.2448 930.3027 1.3351 0.0000 35108.9371 -52915.9516 307.6027 -88024.8888 -52731.5310 308.4630 -12395.9782 -280.0251 457212.7533 -17.3991 -20.5243 SMD 602700 -12.9863 -11.486 4.05302 0 0 -326.692 PRESSURE: 602700 -11036.6 -241.847 205.948 -241.847 -11715.9 511.116 184.337 506.155 -13340.9 GPRESSURE: 602700 881.924 -15.1236 -33.1179 -177.995 356.145 241.054 -85.7093 134.025 -1227.99 PRESSAVG: 602700 644.734 -6.97297 49.4329 -6.97297 385.231 121.581 29.5593 116.566 -996.236 GPRESSAVG: 602700 648.96 -2.03858 51.7352 1.38937 388.66 127.15 38.5282 116.043 -992.163 ENERGY: 602700 6454.5091 12157.9777 5039.1722 257.9285 -113043.0586 1001.9879 2.6299 0.0000 35198.3114 -52930.5420 308.3857 -88128.8534 -52749.7857 309.0121 -12031.1261 3.3607 456554.4210 11.2433 15.1523 SMD 602800 -13.3795 -11.6159 4.21537 0 0 -338.041 PRESSURE: 602800 -11648 19.2518 470.581 19.2518 -11432.8 572.707 455.944 561.632 -12951.5 GPRESSURE: 602800 489.002 127.637 333.801 66.3703 598.063 365.463 164.841 377.57 -868.009 PRESSAVG: 602800 649.261 47.8363 49.2939 47.8363 377.796 112.209 30.6361 107.937 -1080.48 GPRESSAVG: 602800 642.869 56.9384 46.818 34.7818 381.413 119.531 31.1 101.206 -1074.72 ENERGY: 602800 6406.8144 12343.7336 5037.5969 272.2125 -113300.5701 1176.3335 2.4086 0.0000 35027.1510 -53034.3195 306.8861 -88061.4705 -52849.3162 308.8533 -12010.7547 73.0186 456749.4297 -17.8061 -16.8126 SMD 602900 -13.5043 -12.3141 4.2935 0 0 -343.539 PRESSURE: 602900 -12010 109.184 11.452 109.184 -11428.5 189.519 2.64409 179.63 -13405.1 GPRESSURE: 602900 579.109 -17.7717 -122.002 112.134 620.878 164.456 -109.792 192.062 -1188.71 PRESSAVG: 602900 533.802 28.042 59.9711 28.042 554.375 121.205 51.1892 112.821 -1068.65 GPRESSAVG: 602900 543.757 23.4159 55.507 27.1678 554.491 115.959 62.6387 120.182 -1073.61 ENERGY: 602900 6420.0947 12140.2620 5032.4488 237.7160 -113353.8339 1109.5854 1.8634 0.0000 35393.7634 -53018.1001 310.0981 -88411.8636 -52833.7016 309.4914 -12281.1991 3.7598 457396.0677 6.5086 8.2126 SMD 603000 -13.1841 -12.2673 4.20162 0 0 -337.225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 603000 -11558.4 -111.441 237.069 -111.441 -11307.2 167.368 234.43 149.141 -13616.1 GPRESSURE: 603000 509.308 3.25162 118.778 16.5068 816.656 174.14 95.3197 134.281 -1378.9 PRESSAVG: 603000 529.418 -45.7273 136.005 -45.7273 530.012 150.021 130.746 137.68 -1165.28 GPRESSAVG: 603000 528.323 -54.1218 125.681 -41.3721 531.108 158.678 121.696 134.669 -1167.22 TIMING: 603000 CPU: 14012.4, 0.0232905/step Wall: 14012.4, 0.0232905/step, 34.9164 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 603000 6389.0427 12269.9973 5107.4382 226.4706 -113641.1239 1392.2244 2.6259 0.0000 35235.1433 -53018.1815 308.7084 -88253.3249 -52829.0101 308.7405 -12160.5649 -17.6448 456576.4443 -35.2836 -35.9293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 603000 WRITING COORDINATES TO DCD FILE AT STEP 603000 WRITING COORDINATES TO RESTART FILE AT STEP 603000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 603000 FINISHED WRITING RESTART VELOCITIES SMD 603100 -12.5392 -11.5974 4.2266 0 0 -339.03 PRESSURE: 603100 -11990.3 -23.2941 249.245 -23.2941 -12100.7 275.98 241.494 257.663 -13076.2 GPRESSURE: 603100 254.247 61.0163 126.298 -40.2595 201.592 295.881 117.919 -69.2394 -1185.67 PRESSAVG: 603100 518.624 -122.181 80.8747 -122.181 578.135 124.609 75.2003 102.515 -1135.87 GPRESSAVG: 603100 524.758 -113.828 95.0172 -113.529 574.325 114.349 77.9963 112.088 -1139.23 ENERGY: 603100 6376.3330 12181.4669 5106.7461 248.0920 -113211.0984 975.5946 2.4494 0.0000 35221.1522 -53099.2642 308.5858 -88320.4164 -52920.3905 309.1209 -12389.0646 -243.2780 456984.7650 -13.0376 -13.3837 SMD 603200 -12.7993 -11.7773 4.45923 0 0 -355.262 PRESSURE: 603200 -12290.2 -13.8963 -51.0079 -13.8963 -12051.4 -175.491 -63.5695 -177.884 -13602 GPRESSURE: 603200 102.778 14.0088 29.3394 -109.005 10.8452 -171.743 -68.4919 -204.805 -1592.27 PRESSAVG: 603200 534.038 -44.868 -12.476 -44.868 580.403 78.8617 -21.5493 67.9171 -1037.06 GPRESSAVG: 603200 526.303 -47.4393 -13.7378 -41.4178 581.405 82.2985 -22.1443 50.7127 -1040.65 ENERGY: 603200 6419.2565 12208.6510 5094.9349 226.5388 -112928.2886 871.3607 1.6703 0.0000 35080.2110 -53025.6654 307.3510 -88105.8764 -52841.2262 308.9758 -12647.8706 -492.8824 458012.0154 25.7923 22.3529 SMD 603300 -13.726 -11.7701 4.7407 0 0 -374.888 PRESSURE: 603300 -11912.1 -190.967 -188.425 -190.967 -11543.1 -66.4541 -203.273 -75.8917 -13217 GPRESSURE: 603300 315.053 -370.864 55.4327 -234.288 320.896 -76.3982 -82.7461 59.2403 -1489.67 PRESSAVG: 603300 476.689 -65.678 -44.11 -65.678 723.735 44.9372 -57.2944 39.0978 -1102.32 GPRESSAVG: 603300 478.693 -77.8004 -43.9073 -71.4906 723.147 33.3776 -50.5554 63.0112 -1104.6 ENERGY: 603300 6415.9382 12203.8718 5034.0219 229.8357 -113390.0699 1281.4225 2.6804 0.0000 35185.4897 -53036.8096 308.2734 -88222.2994 -52849.5535 308.8855 -12224.0441 -284.5728 458142.5861 32.7020 32.4132 SMD 603400 -13.4547 -11.7871 4.42919 0 0 -353.314 PRESSURE: 603400 -11380.8 -368.502 52.7505 -368.502 -11081.5 119.218 27.9311 119.863 -13078.6 GPRESSURE: 603400 756.327 -115.995 261.559 -185.013 880.598 51.3447 21.4344 49.2282 -1040.64 PRESSAVG: 603400 512.211 -46.7828 78.5326 -46.7828 561.236 -73.2822 58.9239 -78.4774 -1171.52 GPRESSAVG: 603400 510.265 -39.8347 83.4175 -46.765 570.034 -71.5021 48.2369 -82.3959 -1161.42 ENERGY: 603400 6316.0677 12173.5856 5045.9446 238.9978 -113588.3696 1409.4519 3.7137 0.0000 35203.2852 -53197.3230 308.4293 -88400.6083 -53006.5630 308.5187 -11846.9661 198.7608 456532.0698 -32.6907 -27.0409 SMD 603500 -12.8703 -12.044 4.4512 0 0 -354.913 PRESSURE: 603500 -11792.7 -117.334 -104.184 -117.334 -11793.1 -320.133 -132.369 -322.945 -13164.3 GPRESSURE: 603500 800.718 -46.4398 -56.5207 -211.102 473.645 -129.44 -166.62 -269.033 -835.308 PRESSAVG: 603500 629.343 -42.384 69.7051 -42.384 557.286 -19.1123 41.5403 -20.2046 -1213.71 GPRESSAVG: 603500 637.219 -34.8621 63.9612 -49.2153 554.065 -22.6506 46.4814 -23.1334 -1202.88 ENERGY: 603500 6369.2831 12205.3072 5002.8114 243.2491 -113350.3327 1177.3506 4.1552 0.0000 35203.9332 -53144.2429 308.4350 -88348.1761 -52945.6352 308.5551 -12250.0148 146.3518 456303.7476 -9.0259 -3.8648 SMD 603600 -13.2122 -11.863 4.73126 0 0 -374.44 PRESSURE: 603600 -11838.1 136.336 297.812 136.336 -12205.6 -87.7102 279.803 -96.9775 -13149.4 GPRESSURE: 603600 380.775 45.3501 426.408 47.7606 269.014 -214.113 98.2458 -119.232 -965.697 PRESSAVG: 603600 623.871 -50.8388 83.0295 -50.8388 484.91 -76.7246 60.014 -82.6033 -1003.02 GPRESSAVG: 603600 624.395 -55.0461 72.0745 -53.7417 478.977 -72.1487 53.0585 -91.2792 -1010.08 ENERGY: 603600 6457.4300 12158.3922 5027.4764 249.1689 -113446.5867 1225.1675 2.7287 0.0000 35218.5433 -53107.6797 308.5630 -88326.2230 -52920.0512 308.9658 -12397.6881 -105.3025 457094.7760 35.2530 31.0974 SMD 603700 -13.2693 -11.5484 4.52144 0 0 -359.932 PRESSURE: 603700 -11231.4 106.411 118.989 106.411 -11505.1 54.2793 95.4552 47.3933 -13200.8 GPRESSURE: 603700 948.632 120.847 -32.9109 110.63 698.161 -33.3744 86.1712 57.5777 -927.949 PRESSAVG: 603700 659.79 147.809 132.345 147.809 447.058 -24.6712 113.374 -29.2703 -1148.27 GPRESSAVG: 603700 648.929 151.153 137.579 153.691 444.002 -26.704 102.912 -24.5775 -1151.87 ENERGY: 603700 6358.6986 12317.5714 5101.2162 236.7916 -113230.8717 1023.6388 2.4582 0.0000 35076.7310 -53113.7660 307.3205 -88190.4969 -52928.0700 308.5260 -11979.1118 239.6148 456896.7756 -13.8077 -19.6476 SMD 603800 -13.149 -11.7655 4.57433 0 0 -363.676 PRESSURE: 603800 -12177.9 0.279716 104.182 0.279716 -12296.8 -197.22 87.2966 -198.253 -13845.5 GPRESSURE: 603800 211.372 -152.61 -17.0721 18.0705 -146.543 -72.2228 24.2335 -101.543 -1852.11 PRESSAVG: 603800 765.463 8.69855 65.2213 8.69855 402.427 47.6676 46.4007 42.5881 -1125.84 GPRESSAVG: 603800 772.441 4.18623 65.8261 9.82141 402.928 51.1847 50.6525 43.7589 -1127.13 ENERGY: 603800 6481.6012 12153.9244 5014.4827 253.9211 -113644.1651 1182.0857 1.4379 0.0000 35483.2310 -53073.4812 310.8820 -88556.7122 -52888.5455 309.6388 -12773.4200 -595.7612 456313.4691 14.0177 16.0783 SMD 603900 -13.462 -11.7678 4.50027 0 0 -358.6 PRESSURE: 603900 -11313.2 44.0094 -169.959 44.0094 -10576.7 -276.193 -177.678 -259.005 -13360.8 GPRESSURE: 603900 1065.75 -252.898 -168.836 20.3897 1255.42 -10.4852 -89.3453 43.4329 -1150.75 PRESSAVG: 603900 650.388 79.2523 80.5831 79.2523 468.156 -87.2171 69.924 -75.6649 -1073.73 GPRESSAVG: 603900 652.883 84.8607 82.2301 75.5536 466.904 -81.7656 75.4225 -80.1643 -1073.34 ENERGY: 603900 6427.0748 12277.9343 5143.1526 245.6123 -113489.1164 1301.8483 1.2931 0.0000 35081.8716 -53010.3294 307.3655 -88092.2010 -52834.4026 308.7759 -11750.2521 390.1409 456491.1810 14.9379 15.4809 SMD 604000 -13.1775 -11.3317 4.32811 0 0 -346.708 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 604000 -11283.5 171.157 25.6593 171.157 -11305.9 -64.5151 10.4652 -41.8572 -12964.8 GPRESSURE: 604000 1075.69 -36.259 -178.632 81.646 759.827 52.078 61.7422 -107.467 -883.276 PRESSAVG: 604000 686.759 116.642 -51.5157 116.642 499.275 11.5668 -59.9503 32.4919 -1207.07 GPRESSAVG: 604000 692.116 114.747 -50.0784 123.866 496.492 3.27898 -57.9752 25.444 -1207.29 TIMING: 604000 CPU: 14035.7, 0.0233425/step Wall: 14035.7, 0.0233425/step, 34.9878 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 604000 6304.4219 12303.1000 5114.0373 257.3358 -113867.7591 1563.1905 2.8282 0.0000 35362.4399 -52960.4055 309.8237 -88322.8454 -52777.8309 308.9566 -11851.4247 317.4143 455421.8410 -7.0136 -6.2289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 604000 WRITING COORDINATES TO DCD FILE AT STEP 604000 WRITING COORDINATES TO RESTART FILE AT STEP 604000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 604000 FINISHED WRITING RESTART VELOCITIES SMD 604100 -12.5244 -11.2217 4.19954 0 0 -337.845 PRESSURE: 604100 -11312.9 16.338 -27.4276 16.338 -11408.8 23.8425 -42.0832 47.175 -13556 GPRESSURE: 604100 786.982 -103.934 -166.127 -60.089 498.897 -121.662 -29.5013 -139.217 -1351.63 PRESSAVG: 604100 762.874 -34.5213 27.5502 -34.5213 353.332 -47.8162 14.6953 -27.0681 -1097.07 GPRESSAVG: 604100 752.401 -33.3441 24.7628 -46.5093 368.923 -47.5796 12.339 -14.8688 -1102.04 ENERGY: 604100 6411.3724 12131.6903 5094.8925 267.3855 -113252.7250 1057.1002 2.3317 0.0000 35343.3511 -52944.6013 309.6565 -88287.9524 -52757.1527 309.4231 -12092.5685 -21.9182 456649.0633 6.3772 6.4265 SMD 604200 -12.5609 -11.4565 4.41726 0 0 -353.041 PRESSURE: 604200 -11323.9 238.602 -170.436 238.602 -11488.9 -185.273 -187.957 -161.386 -13441.3 GPRESSURE: 604200 817.227 174.84 -142.542 -137.338 462.986 -323.196 -152.922 -189.332 -1083.28 PRESSAVG: 604200 729.825 9.65581 -41.4058 9.65581 413.244 -138.209 -58.9059 -114.548 -1153.59 GPRESSAVG: 604200 726.474 9.4557 -37.0417 17.0276 418.508 -138.254 -50.8277 -117.591 -1147.61 ENERGY: 604200 6420.0490 12266.4115 5031.6025 242.3579 -113151.6267 1004.8401 2.9173 0.0000 35140.0160 -53043.4325 307.8750 -88183.4485 -52860.7295 308.9546 -12084.7111 65.6453 456201.4561 -3.5062 -0.8772 LDB: ============= START OF LOAD BALANCING ============== 14084.8 LDB: ============== END OF LOAD BALANCING =============== 14084.8 SMD 604300 -13.1462 -11.4162 4.46348 0 0 -356.322 PRESSURE: 604300 -12359.9 1.92829 159.963 1.92829 -12518.6 -338.444 150.004 -326.568 -13401.2 GPRESSURE: 604300 265.124 -221.507 193.937 -224.309 -111.272 -401.289 327.571 -322.692 -1294.25 PRESSAVG: 604300 708.709 -25.1124 2.36465 -25.1124 478.652 -138.723 -12.0689 -123.62 -1231.89 GPRESSAVG: 604300 716.207 -31.1749 -1.2726 -23.9961 476.526 -140.046 -20.3995 -122.675 -1236.98 ENERGY: 604300 6472.7762 12326.9393 5009.2523 262.1473 -113414.8502 1090.0979 0.8814 0.0000 35144.7159 -53108.0401 307.9161 -88252.7559 -52923.6475 308.6793 -12759.9115 -380.1326 455860.5909 -14.8428 -14.7490 LDB: ============= START OF LOAD BALANCING ============== 14087.1 LDB: TIME 14087.1 LOAD: AVG 1.54485 MAX 1.58381 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26323 LDB: TIME 14087.1 LOAD: AVG 1.54485 MAX 1.58381 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26323 LDB: ============== END OF LOAD BALANCING =============== 14087.1 SMD 604400 -13.2528 -12.1282 4.93975 0 0 -389.482 PRESSURE: 604400 -11447.8 24.8327 -255.897 24.8327 -11439.9 554.989 -267.173 573.008 -12643.3 GPRESSURE: 604400 872.619 30.8601 -179.643 -20.111 954.781 443.8 -155.111 441.478 -325.279 PRESSAVG: 604400 734.056 -68.6064 -104.984 -68.6064 505.143 -60.6957 -116.237 -45.5958 -1141.54 GPRESSAVG: 604400 733.028 -60.3862 -105.051 -63.6603 490.319 -53.5725 -110.003 -50.873 -1140.49 ENERGY: 604400 6298.1319 12208.1281 5041.0688 244.6246 -113412.5176 1258.1436 1.3335 0.0000 35258.7810 -53102.3061 308.9155 -88361.0871 -52919.7504 308.7147 -11843.6524 500.7071 454992.7922 32.5536 27.6199 SMD 604500 -13.3867 -12.2576 4.73572 0 0 -375.375 PRESSURE: 604500 -11210.3 -12.7451 342.504 -12.7451 -12053.8 58.4901 328.029 90.9385 -13341.1 GPRESSURE: 604500 576.51 -44.0465 454.893 98.34 52.4598 162.494 423.016 196.656 -1333.41 PRESSAVG: 604500 770.006 -7.83948 77.0828 -7.83948 395.312 9.53621 62.7191 35.397 -1198.5 GPRESSAVG: 604500 759.332 -9.72547 87.4605 -17.1132 396.108 2.46014 57.1373 35.9761 -1198.3 ENERGY: 604500 6330.9951 12210.0896 4993.8834 234.3937 -113249.0264 971.1714 3.0907 0.0000 35334.4281 -53170.9744 309.5783 -88505.4025 -52979.0096 308.5490 -12201.7529 -234.8130 456326.3602 -11.0594 -14.2879 SMD 604600 -13.6797 -12.5105 4.60413 0 0 -366.302 PRESSURE: 604600 -11226.8 116.927 -207.044 116.927 -11347.4 -157.515 -225.933 -135.901 -13398.8 GPRESSURE: 604600 1086.59 149.256 -84.5505 270.435 763.58 -170.485 258.901 -50.1126 -1106.31 PRESSAVG: 604600 709.267 -13.0568 196.041 -13.0568 457.473 33.8602 181.043 63.7709 -1157.61 GPRESSAVG: 604600 714.679 -15.2109 196.815 -14.304 464.63 39.8051 184.426 68.8852 -1160.48 ENERGY: 604600 6383.9464 12153.3377 4993.0830 248.0502 -113487.1048 1376.2720 2.6474 0.0000 35134.5313 -53195.2368 307.8269 -88329.7681 -53005.7215 308.6191 -11991.0166 247.9521 455158.2796 3.0440 6.2758 SMD 604700 -13.7309 -12.5737 4.40789 0 0 -352.738 PRESSURE: 604700 -11473.2 93.922 -68.4004 93.922 -12268.6 -56.0965 -91.8966 -38.4842 -13744.6 GPRESSURE: 604700 596.743 137.698 51.354 -3.41298 -216.113 67.1309 -85.7393 188.112 -1462.13 PRESSAVG: 604700 667.93 -16.285 129.254 -16.285 482.808 71.8064 108.429 90.6986 -1078.64 GPRESSAVG: 604700 671.619 -7.82854 118.27 -7.98504 479.482 74.2599 105.805 88.8703 -1077.31 ENERGY: 604700 6393.7290 12227.9158 4977.4189 251.0962 -113355.0342 1215.8842 2.6983 0.0000 35156.2403 -53130.0516 308.0171 -88286.2920 -52941.6306 308.7473 -12495.4738 -360.4983 456657.6216 24.0337 24.5981 SMD 604800 -14.0472 -12.7283 4.263 0 0 -342.74 PRESSURE: 604800 -11040 -19.1061 51.5037 -19.1061 -11510.3 138.796 23.8533 157.055 -13561 GPRESSURE: 604800 883.92 -198.079 172.682 24.5655 588.406 -110.317 89.4242 318.332 -1462.53 PRESSAVG: 604800 636.105 -94.842 84.2813 -94.842 547.054 -2.20285 60.03 15.6528 -1159.81 GPRESSAVG: 604800 644.136 -99.8351 87.7363 -103.426 548.847 -0.628286 56.1829 8.77515 -1167.23 ENERGY: 604800 6332.6178 12385.4825 4938.7992 256.2589 -113484.3918 1253.3616 2.8337 0.0000 35106.0090 -53209.0291 307.5770 -88315.0381 -53021.4225 308.4463 -12037.1282 3.2666 455796.2768 7.7829 8.5834 SMD 604900 -13.8806 -12.7922 4.33076 0 0 -347.518 PRESSURE: 604900 -11216.6 -228.713 210.932 -228.713 -11377.6 144.629 180.913 165.129 -13300.3 GPRESSURE: 604900 989.712 -221.387 51.6471 -139.602 1068.11 170.209 260.188 86.8335 -945.854 PRESSAVG: 604900 595.32 -107.81 131.891 -107.81 526.086 33.8471 100.005 53.5653 -1135.91 GPRESSAVG: 604900 589.757 -112.488 129.532 -91.3432 532.335 27.5827 105.662 47.6312 -1123.48 ENERGY: 604900 6264.6218 12183.6091 5008.9429 230.9783 -113644.4500 1421.9709 3.5237 0.0000 35239.1396 -53291.6638 308.7434 -88530.8034 -53103.4556 308.6405 -11964.8318 370.6573 455173.3962 -4.8333 -0.4621 SMD 605000 -13.9278 -12.4028 4.47065 0 0 -357.307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 605000 -11627.3 -201.273 -102.854 -201.273 -11951.3 299.703 -120.108 327.683 -13520.4 GPRESSURE: 605000 553.129 -218.836 -28.2128 20.3162 329.238 169.28 50.504 398.969 -1273.42 PRESSAVG: 605000 564.554 -99.6004 68.0622 -99.6004 527.961 -7.87545 48.5409 17.6124 -1134.72 GPRESSAVG: 605000 560.857 -101.158 73.8445 -103.386 522.701 -3.05869 49.6142 23.8694 -1136.69 TIMING: 605000 CPU: 14059.1, 0.0233424/step Wall: 14059.1, 0.0233424/step, 34.9811 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 605000 6276.8389 12212.7083 5012.4086 244.1131 -113450.2852 1138.7562 2.7422 0.0000 35391.1604 -53171.5575 310.0753 -88562.7179 -52982.0890 308.5168 -12366.3014 -130.3510 456058.8630 -14.0696 -17.7109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 605000 WRITING COORDINATES TO DCD FILE AT STEP 605000 WRITING COORDINATES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART VELOCITIES SMD 605100 -13.6394 -12.3268 4.60237 0 0 -366.527 PRESSURE: 605100 -11458.1 -171.873 -10.2416 -171.873 -11690.2 135.228 -32.1337 154.704 -14118.5 GPRESSURE: 605100 628.931 -55.7736 63.1545 71.2873 609.24 176.204 -237.642 281.333 -1951.68 PRESSAVG: 605100 616.13 -134.485 55.0578 -134.485 559.961 14.2336 35.947 41.2384 -1216.09 GPRESSAVG: 605100 618.502 -133.665 46.7154 -146.014 557.884 17.6141 35.7237 44.008 -1218.58 ENERGY: 605100 6384.4007 12148.7403 5022.2727 243.7682 -113423.8009 1253.8871 2.3667 0.0000 35098.1324 -53270.2326 307.5080 -88368.3651 -53087.1988 308.3126 -12422.2746 -237.8367 455720.8664 -13.3329 -14.0647 SMD 605200 -13.8568 -12.1247 4.59904 0 0 -366.365 PRESSURE: 605200 -11393.5 64.5905 -226.005 64.5905 -12464.6 14.6859 -243.021 19.0966 -13836.2 GPRESSURE: 605200 669.243 -62.9479 -110.374 -52.4363 -26.811 -68.278 -81.4123 161.101 -1696.29 PRESSAVG: 605200 783.927 -179.451 -55.2001 -179.451 415.207 35.3186 -74.4381 43.7873 -1191.87 GPRESSAVG: 605200 782.78 -184.199 -49.4466 -172.517 416.153 37.678 -76.32 34.364 -1189.9 ENERGY: 605200 6404.2372 12298.4177 4969.2997 266.1606 -113404.5431 1100.2022 1.3041 0.0000 35076.3086 -53288.6130 307.3168 -88364.9216 -53097.5977 308.2713 -12564.7596 -351.2846 456591.1619 2.4227 3.0124 SMD 605300 -13.6081 -12.1233 4.40932 0 0 -353.253 PRESSURE: 605300 -11481.8 189.321 86.5181 189.321 -11952.4 124.478 72.4715 132.711 -12915 GPRESSURE: 605300 697.002 215.57 203.534 -25.9678 600.428 -26.9683 9.45476 11.3206 -679.046 PRESSAVG: 605300 709.409 -43.6586 107.551 -43.6586 282.012 86.0115 93.5439 94.5647 -1089.48 GPRESSAVG: 605300 710.488 -29.742 104.684 -45.3241 285.76 75.5866 86.9452 106.677 -1089.68 ENERGY: 605300 6445.5330 12153.8456 5014.7356 230.8405 -113450.0677 1201.7788 0.9664 0.0000 35172.6143 -53229.7535 308.1606 -88402.3678 -53046.3249 308.3658 -12116.4336 206.1281 455564.7712 -32.6875 -31.1441 SMD 605400 -13.2132 -11.9274 4.19489 0 0 -338.425 PRESSURE: 605400 -10871.8 -12.3887 -78.5947 -12.3887 -11982.9 220.241 -93.8291 228.137 -13479.5 GPRESSURE: 605400 1036.83 17.9099 -135.725 -62.7242 525.72 -136.644 15.8792 192.091 -1155.16 PRESSAVG: 605400 816.415 -6.4045 80.5902 -6.4045 296.015 112.326 69.207 119.959 -1094.25 GPRESSAVG: 605400 817.821 -2.52191 79.4252 -14.8227 294.776 118.255 77.1197 113.751 -1094.3 ENERGY: 605400 6366.2631 12249.4545 5000.1240 242.7687 -113582.9343 1302.9582 1.2481 0.0000 35223.8782 -53196.2395 308.6097 -88420.1177 -53013.9786 308.4764 -12111.4135 135.7961 456086.7245 6.0603 6.0997 SMD 605500 -13.6146 -11.9931 4.55683 0 0 -363.642 PRESSURE: 605500 -11281 -171.017 -22.5633 -171.017 -11289.1 472.318 -38.4689 471.043 -13071.8 GPRESSURE: 605500 915.267 -116.422 -4.64558 -12.7563 1096.11 210.616 -26.7772 259.728 -559.008 PRESSAVG: 605500 666.23 -106.073 -50.1934 -106.073 465.274 86.1189 -67.5612 87.1644 -1115.41 GPRESSAVG: 605500 672.176 -121.103 -45.4339 -95.392 458.784 87.0957 -76.8113 85.4218 -1112.09 ENERGY: 605500 6395.5160 12133.1809 4978.2935 260.9011 -113657.0615 1458.0398 1.1162 0.0000 35225.6422 -53204.3719 308.6252 -88430.0141 -53024.8389 308.2378 -11880.6524 484.1241 455042.9759 5.3654 6.2906 SMD 605600 -13.6009 -12.5161 4.6242 0 0 -368.391 PRESSURE: 605600 -11324.1 -32.1254 -342.826 -32.1254 -12035.7 -25.6358 -354.473 -27.0425 -13657.6 GPRESSURE: 605600 722.419 76.3705 -251.48 129.101 115.375 -190.437 -376.529 -196.964 -1378.83 PRESSAVG: 605600 862.846 -49.0842 -90.4299 -49.0842 479.77 -2.58919 -102.287 -4.7343 -1260.25 GPRESSAVG: 605600 857.553 -42.4377 -90.977 -61.3374 484.892 -5.69164 -95.8737 -4.36442 -1264.99 ENERGY: 605600 6324.5046 12230.7777 4961.5425 251.1441 -113304.4439 1076.6141 0.9042 0.0000 35255.3608 -53203.5958 308.8855 -88458.9567 -53009.9408 308.8706 -12339.1220 -180.3463 456174.7371 27.4562 25.8183 SMD 605700 -13.339 -12.4991 4.40434 0 0 -353.186 PRESSURE: 605700 -11652.2 33.8894 50.714 33.8894 -12393.6 -121.877 31.0685 -115.983 -13218.4 GPRESSURE: 605700 395.643 -73.5905 -27.1314 -57.1421 -110.376 -106.737 70.5686 52.0583 -1120.77 PRESSAVG: 605700 772.838 -92.5405 19.4986 -92.5405 386.555 5.54859 2.49403 6.02322 -1109.56 GPRESSAVG: 605700 763.935 -97.1597 18.3579 -78.7501 388.887 -1.52324 -0.579812 11.134 -1106.39 ENERGY: 605700 6359.0835 12300.3128 4987.6525 263.1534 -113229.7749 1074.8886 1.5031 0.0000 34950.6172 -53292.5638 306.2156 -88243.1810 -53106.1178 307.7121 -12421.4052 -278.5006 456072.0214 16.6094 15.4765 SMD 605800 -13.6471 -12.6192 4.70139 0 0 -373.894 PRESSURE: 605800 -11411.7 -49.8612 57.6066 -49.8612 -11327.2 -153.608 46.2708 -156.948 -13176.3 GPRESSURE: 605800 803.843 -127.326 155.218 -294.331 802.175 -141.476 96.8684 -160.767 -995.941 PRESSAVG: 605800 705.07 -55.8351 -0.121387 -55.8351 387.935 -7.22075 -15.6533 -4.62501 -1067.75 GPRESSAVG: 605800 711.576 -62.1894 -8.64633 -57.2002 378.965 6.27682 -7.49274 -4.62472 -1065.86 ENERGY: 605800 6292.5948 12165.8102 4998.5053 240.0931 -113529.7962 1434.6857 1.3762 0.0000 35049.4371 -53347.2938 307.0814 -88396.7309 -53158.4806 307.1101 -11971.7196 203.3589 455506.3223 8.4185 8.2279 SMD 605900 -13.1095 -12.4293 4.6207 0 0 -368.357 PRESSURE: 605900 -11144.8 -205.983 -23.3856 -205.983 -11716.7 138.041 -36.6315 137.263 -13306.4 GPRESSURE: 605900 752.36 -125.205 79.8609 -249.314 272.408 173.326 7.30075 -109.18 -1136.64 PRESSAVG: 605900 742.393 -35.7111 38.5485 -35.7111 462.014 -5.02825 25.8559 -7.93406 -1198.17 GPRESSAVG: 605900 747.601 -30.5211 56.1893 -42.9725 466.576 -12.0093 15.5043 -10.4216 -1197.38 ENERGY: 605900 6376.2504 12346.4344 5024.3369 256.9548 -113801.0470 1437.5928 0.8314 0.0000 35120.8115 -53237.8347 307.7067 -88358.6462 -53050.8766 308.2206 -12055.9647 -37.2897 456023.7455 2.0788 5.5981 SMD 606000 -13.2649 -12.0205 4.94739 0 0 -391.124 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 606000 -11292.7 71.8766 -540.048 71.8766 -11647.2 214.105 -556.382 216.36 -13437.1 GPRESSURE: 606000 861.281 67.3881 -186.114 -60.1625 654.244 129.478 -274.607 78.2506 -1215.44 PRESSAVG: 606000 891.069 -89.402 -63.2704 -89.402 511.995 -101.73 -76.2624 -102.408 -1334.94 GPRESSAVG: 606000 891.134 -80.1301 -76.3433 -94.4228 511.08 -100.501 -69.8507 -94.9718 -1340.79 TIMING: 606000 CPU: 14082.3, 0.0232859/step Wall: 14082.3, 0.0232859/step, 34.8901 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 606000 6417.8767 12112.1805 4997.7405 238.2810 -113672.6765 1329.6792 1.4872 0.0000 35333.6049 -53241.8265 309.5711 -88575.4314 -53055.3739 309.3403 -12125.6723 100.0275 456070.9328 22.7073 20.4733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 606000 WRITING COORDINATES TO DCD FILE AT STEP 606000 WRITING COORDINATES TO RESTART FILE AT STEP 606000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 606000 FINISHED WRITING RESTART VELOCITIES SMD 606100 -13.1929 -11.4018 5.05235 0 0 -398.486 PRESSURE: 606100 -11786.3 71.242 -384.291 71.242 -11859.4 -13.685 -400.98 -10.6134 -13474.5 GPRESSURE: 606100 536.863 -77.4388 -151.006 -44.2076 290.046 -112.848 -419.183 13.9566 -1302.15 PRESSAVG: 606100 703.568 -4.26732 -165.657 -4.26732 570.984 30.8107 -186.082 32.4503 -1230.99 GPRESSAVG: 606100 705.596 -0.236065 -164.722 -2.17014 576.308 29.9312 -189.517 30.372 -1224.1 ENERGY: 606100 6345.1012 12330.8407 5030.5305 269.3601 -113254.4303 1078.2694 1.3260 0.0000 35044.1208 -53154.8816 307.0348 -88199.0024 -52967.4659 308.7058 -12373.3783 -158.4133 455063.7235 14.5199 19.2672 SMD 606200 -12.8682 -10.816 4.89363 0 0 -387.528 PRESSURE: 606200 -11911.4 10.3421 169.664 10.3421 -11528.6 233.694 155.359 232.545 -13906.1 GPRESSURE: 606200 578.167 -34.0271 208.888 95.2965 645.758 135.985 169.052 254.557 -1553.57 PRESSAVG: 606200 708.899 -63.9847 -49.0125 -63.9847 440.349 7.49447 -65.7152 7.62072 -1130.59 GPRESSAVG: 606200 707.254 -71.5799 -50.2927 -63.1563 446.33 10.7494 -68.1918 2.10101 -1137.99 ENERGY: 606200 6392.0044 12153.3052 5007.5407 250.2409 -113395.0429 1215.6192 1.6265 0.0000 35153.8304 -53220.8755 307.9960 -88374.7059 -53035.2780 308.2092 -12448.6834 -109.8815 454919.4092 6.2187 5.1964 SMD 606300 -12.4508 -11.3324 4.85103 0 0 -384.638 PRESSURE: 606300 -11311 -453.356 -219.374 -453.356 -11811.4 -236.347 -227.637 -236.483 -13524.1 GPRESSURE: 606300 910.708 -177.612 -301.364 -338.268 408.924 -258.899 -70.0694 -196.784 -1049.25 PRESSAVG: 606300 764.516 -154.655 11.0885 -154.655 615.264 -2.08978 1.69384 -4.09598 -1216.42 GPRESSAVG: 606300 764.4 -166.481 16.0934 -146.853 606.722 -11.4325 3.2454 -3.4873 -1220.45 ENERGY: 606300 6358.2966 12218.5000 5040.3752 267.2553 -113871.0190 1543.2052 1.0607 0.0000 35279.2350 -53163.0909 309.0947 -88442.3259 -52980.7763 308.6778 -12215.5079 90.1285 455031.2312 54.4548 50.2255 SMD 606400 -12.5385 -12.1016 4.39994 0 0 -353.366 PRESSURE: 606400 -11749.8 -326.837 306.889 -326.837 -11254.4 57.6568 296.909 59.1751 -13377.5 GPRESSURE: 606400 672.207 -207.766 248.562 -313.743 752.138 34.4088 -28.3108 109.306 -1053.57 PRESSAVG: 606400 755.804 -138.202 108.38 -138.202 523.082 -34.6213 98.018 -34.4958 -1228.77 GPRESSAVG: 606400 754.409 -128.067 108.648 -148.15 520.763 -33.6225 91.6591 -33.2256 -1222.04 ENERGY: 606400 6365.9731 12163.2128 5100.9012 241.0901 -113514.3279 1388.3669 0.5311 0.0000 35153.4579 -53100.7947 307.9927 -88254.2526 -52916.8819 309.7913 -12127.2528 123.5926 454992.3890 16.7064 17.7108 SMD 606500 -13.4231 -12.1318 4.86175 0 0 -385.522 PRESSURE: 606500 -11090.3 -271.675 -171.295 -271.675 -11053.6 -131.888 -185.495 -132.143 -13198.2 GPRESSURE: 606500 806.993 -66.2799 -115.07 -98.3578 952.859 9.17959 -236.892 -254.864 -953.316 PRESSAVG: 606500 654.052 -161.427 33.0324 -161.427 483.906 -57.8611 21.7334 -59.4153 -1091.48 GPRESSAVG: 606500 654.036 -158.377 24.0621 -149.102 484.249 -57.7831 28.6977 -49.8755 -1092.14 ENERGY: 606500 6449.6507 12152.9794 5012.1140 228.7070 -113498.3176 1240.5074 0.9977 0.0000 35284.9910 -53128.3705 309.1451 -88413.3615 -52945.0011 309.1345 -11780.7063 268.8455 454866.1720 15.4925 15.3827 SMD 606600 -13.3846 -11.5504 4.83298 0 0 -383.592 PRESSURE: 606600 -11503 -86.47 -14.1847 -86.47 -11732.1 -218.975 -25.5995 -224.385 -13393.4 GPRESSURE: 606600 535.833 -85.278 27.9451 -80.6938 172.345 -356.526 41.156 -383.859 -1024.58 PRESSAVG: 606600 797.351 -108.267 -4.28658 -108.267 487.433 -17.7317 -19.3689 -18.6654 -1291.75 GPRESSAVG: 606600 794.861 -116.953 9.86274 -111.225 489.103 -8.57946 -17.6868 -30.3861 -1292.15 ENERGY: 606600 6308.8553 12210.2917 5038.6170 250.1664 -113419.1903 1340.8128 1.6523 0.0000 35153.3633 -53115.4316 307.9919 -88268.7949 -52928.3372 308.5648 -12209.5007 -105.4688 455344.2003 -2.3233 -2.7274 SMD 606700 -12.8194 -11.7361 4.68859 0 0 -373.629 PRESSURE: 606700 -11253.9 -179.686 -33.6601 -179.686 -11740.2 -83.4488 -38.6866 -80.5897 -14014.6 GPRESSURE: 606700 778.813 -12.1908 49.5056 -16.3154 400.333 2.35285 -127.671 -48.4885 -1411.15 PRESSAVG: 606700 605.638 -130.739 44.4814 -130.739 469.471 -9.7549 37.883 -10.8263 -1167.19 GPRESSAVG: 606700 609.442 -125.587 41.8334 -134.486 472.865 -8.19625 38.9623 -11.7668 -1166 ENERGY: 606700 6376.4308 12107.9872 5001.7801 257.8580 -113292.1344 1123.5220 0.7181 0.0000 35324.7979 -53099.0403 309.4939 -88423.8382 -52915.3062 309.5214 -12336.2256 -77.3363 455540.8935 -30.6922 -27.8973 SMD 606800 -13.125 -11.7913 4.4666 0 0 -358.275 PRESSURE: 606800 -11448.5 213.285 192.039 213.285 -11557.4 153.817 190.211 152.426 -13958.9 GPRESSURE: 606800 737.055 173.772 192.046 80.964 417.339 389.723 255.535 189.539 -1537.18 PRESSAVG: 606800 706.333 -109.898 155.788 -109.898 630.402 95.6739 153.56 97.5934 -1262.22 GPRESSAVG: 606800 710.08 -104.815 145.395 -104.665 621.811 96.0576 144.851 96.2765 -1261.78 ENERGY: 606800 6427.1750 12186.2431 5003.8393 259.7132 -113471.6241 1196.4126 0.3574 0.0000 35269.1950 -53128.6884 309.0068 -88397.8834 -52944.3844 309.5245 -12321.6383 -127.5969 454397.6274 24.8401 23.3696 SMD 606900 -13.3486 -12.0484 4.46151 0 0 -357.991 PRESSURE: 606900 -11290.8 -101.516 35.1305 -101.516 -11774.3 -56.4832 20.667 -61.271 -13172.6 GPRESSURE: 606900 874.048 -192.032 104.236 -18.9095 690.208 -110.698 177.962 64.2338 -930.276 PRESSAVG: 606900 613.495 -88.8681 64.1309 -88.8681 573.942 23.0499 55.4927 21.1632 -1211.47 GPRESSAVG: 606900 611.61 -85.7621 71.6237 -102.942 585.752 27.6091 71.0249 31.1851 -1216.76 ENERGY: 606900 6263.4300 12237.3839 5046.6520 256.4295 -113618.7373 1240.8148 1.4587 0.0000 35403.3290 -53169.2395 310.1819 -88572.5684 -52978.6196 309.5880 -12079.2308 211.3269 454084.5355 -8.0115 -6.4643 SMD 607000 -13.257 -11.9927 4.61877 0 0 -368.987 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 607000 -12036.5 -138.7 -221.128 -138.7 -11622.5 216.426 -229.434 215.908 -12839.9 GPRESSURE: 607000 528.026 -235.602 -98.7775 -376.515 342.025 194.467 134.346 121.632 -974.851 PRESSAVG: 607000 609.536 -162.227 -43.7761 -162.227 617.963 5.79185 -55.1761 7.92987 -1266.13 GPRESSAVG: 607000 617.714 -171.868 -43.0251 -143.196 612.285 -1.84592 -55.7823 13.6907 -1271.19 TIMING: 607000 CPU: 14105.6, 0.0232102/step Wall: 14105.6, 0.0232102/step, 34.7702 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 607000 6259.3115 12199.8773 5053.3592 247.5204 -113540.1840 1217.9654 1.0735 0.0000 35313.2201 -53247.8566 309.3925 -88561.0767 -53056.4957 309.6613 -12166.3047 -34.9334 455741.5231 -12.8783 -13.7318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 607000 WRITING COORDINATES TO DCD FILE AT STEP 607000 WRITING COORDINATES TO RESTART FILE AT STEP 607000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 607000 FINISHED WRITING RESTART VELOCITIES SMD 607100 -13.2417 -11.7146 4.65194 0 0 -371.361 PRESSURE: 607100 -11840.5 -293.596 183.564 -293.596 -12103.8 -12.48 176.191 -9.35824 -13093.9 GPRESSURE: 607100 582.993 -148.609 71.0717 -54.1484 229.902 112.392 -69.4953 85.0864 -1040.78 PRESSAVG: 607100 793.037 -74.2012 -25.8805 -74.2012 418.137 85.3659 -33.2984 87.8423 -1164.76 GPRESSAVG: 607100 785.374 -67.1798 -41.0931 -75.0797 410.926 81.8867 -42.8264 81.979 -1152.6 ENERGY: 607100 6483.3095 12182.1026 5077.0335 246.5430 -113833.6727 1306.0655 1.2814 0.0000 35314.1429 -53223.1945 309.4006 -88537.3373 -53038.7931 308.9675 -12346.0832 -75.9618 454397.3980 15.4722 14.5683 SMD 607200 -13.0779 -11.5187 4.9232 0 0 -390.277 PRESSURE: 607200 -11586.4 -318.219 51.9069 -318.219 -11675.2 118.156 48.4443 115.493 -13229.8 GPRESSURE: 607200 715.884 -113.772 103.329 -274.817 621.498 16.8847 113.769 164.03 -1144.31 PRESSAVG: 607200 801.223 -103.54 -50.7994 -103.54 426.503 57.5759 -56.8824 57.3035 -1102.42 GPRESSAVG: 607200 789.596 -115.633 -41.6201 -106.029 438.11 56.3191 -56.3565 58.925 -1102.13 ENERGY: 607200 6312.7946 12201.8241 5008.5031 262.2476 -113607.5721 1342.8514 1.2310 0.0000 35262.3718 -53215.7486 308.9470 -88478.1204 -53030.5056 309.5992 -12163.7945 64.3559 456212.0488 41.7703 41.8581 SMD 607300 -12.9483 -11.134 4.5184 0 0 -362.222 PRESSURE: 607300 -11467.5 20.1162 346.88 20.1162 -11276.3 12.6049 338.083 6.07184 -13200.7 GPRESSURE: 607300 753.498 -61.8616 511.759 58.6389 750.808 15.5762 430.086 -62.0858 -993.826 PRESSAVG: 607300 637.777 -24.5347 123.908 -24.5347 502.667 -64.0859 117.878 -69.885 -1100.83 GPRESSAVG: 607300 647.445 -13.0972 134.88 -38.8342 497.476 -58.4682 103.243 -72.5208 -1104.84 ENERGY: 607300 6359.5802 12197.6930 5008.5068 253.0094 -113280.6636 1121.6748 1.5311 0.0000 35143.5542 -53195.1139 307.9060 -88338.6681 -53012.6967 308.7169 -11981.4935 170.1600 456084.0476 13.2033 13.3594 SMD 607400 -13.1088 -10.9044 4.75882 0 0 -378.996 PRESSURE: 607400 -11766.4 105.777 -191.941 105.777 -12081 -426.185 -200.38 -432.976 -13792.8 GPRESSURE: 607400 547.974 -8.63246 -185.1 -51.5976 174.853 -446.535 -197.574 -378.744 -1664.88 PRESSAVG: 607400 711.631 -10.0472 24.1821 -10.0472 383.308 -2.55148 16.0049 -9.80798 -1034.17 GPRESSAVG: 607400 711.241 -20.6954 15.4546 2.1996 389.948 -3.52795 28.3806 -11.9872 -1037.06 ENERGY: 607400 6347.1622 12176.1385 5021.8684 261.4840 -113335.4095 1217.3400 1.1794 0.0000 35115.7065 -53194.5305 307.6620 -88310.2370 -53009.3859 308.5984 -12546.7478 -314.0181 456027.8301 20.2562 21.3772 SMD 607500 -13.1876 -11.0835 4.13887 0 0 -335.991 PRESSURE: 607500 -11373.2 -9.82903 -109.131 -9.82903 -11772.7 -143.734 -125.947 -148.711 -13372.4 GPRESSURE: 607500 784.831 125.112 -116.175 23.414 249.715 -153.09 -182.561 -24.1525 -1162.85 PRESSAVG: 607500 641.784 49.7744 -7.22725 49.7744 462.066 -66.4374 -20.4258 -70.8905 -1091.14 GPRESSAVG: 607500 641.148 54.4252 -7.09248 41.0977 457.63 -73.2699 -23.4825 -63.6981 -1087.89 ENERGY: 607500 6202.3034 12245.3359 5063.3424 266.5363 -113262.1263 1114.3441 2.6810 0.0000 35258.9964 -53108.5868 308.9174 -88367.5832 -52920.0038 308.9946 -12172.7809 -42.7663 455560.5992 4.2379 3.6285 SMD 607600 -12.8096 -11.8357 4.5761 0 0 -366.439 PRESSURE: 607600 -11528.8 48.4792 130.911 48.4792 -11910.6 -280.869 115.515 -282.711 -13246.6 GPRESSURE: 607600 606.816 40.462 55.3429 132.215 299.641 -139.223 -71.3351 -220.946 -1152.06 PRESSAVG: 607600 660.312 39.5056 -41.6826 39.5056 423.512 -81.8953 -56.3345 -86.3939 -1069.07 GPRESSAVG: 607600 664.525 49.8185 -44.0803 41.3047 423.391 -74.55 -59.4628 -92.4286 -1065.49 ENERGY: 607600 6315.6152 12258.4262 5042.0475 258.5777 -113515.1724 1208.3067 2.5295 0.0000 35323.8830 -53105.7866 309.4859 -88429.6696 -52928.4424 309.1812 -12228.6778 -81.8685 455125.2344 4.9183 7.4768 SMD 607700 -13.4365 -11.4125 4.53556 0 0 -363.692 PRESSURE: 607700 -11093.8 428.263 110.863 428.263 -11933.7 6.75625 96.8996 11.9899 -12681.5 GPRESSURE: 607700 1098.91 259.551 -56.4 347.531 421.658 43.2161 38.1247 219.039 -566.74 PRESSAVG: 607700 640.504 -12.1035 37.2823 -12.1035 421.662 -33.444 23.1041 -32.4045 -1096.53 GPRESSAVG: 607700 633.865 -17.746 31.324 -18.6022 423.743 -47.6293 37.9215 -31.7462 -1100.31 ENERGY: 607700 6423.5783 12274.4731 5067.7193 249.6251 -113666.3407 1382.0892 1.8841 0.0000 35121.4026 -53145.5691 307.7119 -88266.9717 -52965.1861 308.9747 -11903.0057 317.9414 455162.5371 -11.4551 -14.2326 SMD 607800 -13.844 -11.7958 4.43542 0 0 -356.804 PRESSURE: 607800 -11885.4 -18.6455 -169.625 -18.6455 -12229.3 -304.73 -186.153 -301.691 -13134.9 GPRESSURE: 607800 282.611 -152.714 -26.3512 -65.9173 246.423 -222.071 -248.853 -105.478 -1155.94 PRESSAVG: 607800 562.264 30.6567 -25.5705 30.6567 461.448 -79.9437 -37.5105 -75.2036 -1055.35 GPRESSAVG: 607800 559.554 24.0148 -8.28575 36.3452 460.429 -69.3612 -38.0521 -78.6683 -1052.47 ENERGY: 607800 6289.3672 12292.2121 5104.7602 263.9461 -113399.7981 1081.5447 2.2002 0.0000 35296.0808 -53069.6868 309.2423 -88365.7676 -52879.1563 309.8697 -12416.5158 -208.9676 455767.3289 -10.5458 -10.8280 SMD 607900 -14.0873 -12.3702 4.31959 0 0 -348.826 PRESSURE: 607900 -11479.1 221.722 -167.612 221.722 -12103.3 -311.583 -186.478 -304.779 -13420.7 GPRESSURE: 607900 701.495 163.386 -79.4326 -181.06 416.377 -148.884 -315.371 -224.52 -1321.03 PRESSAVG: 607900 567.925 39.3581 49.1359 39.3581 515.562 33.0285 29.5797 38.448 -1052.67 GPRESSAVG: 607900 574.335 47.6464 39.6684 31.5195 519.472 37.0218 20.0681 39.4722 -1062.73 ENERGY: 607900 6343.0728 12248.0806 5106.7861 242.9826 -113243.8121 1103.5282 1.8336 0.0000 35151.6877 -53045.8403 307.9772 -88197.5281 -52863.9330 309.3952 -12334.3623 -67.7179 454995.9973 10.2719 10.3603 SMD 608000 -14.0982 -12.6111 4.07981 0 0 -332.235 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 608000 -11494.1 398.674 261.666 398.674 -12324.4 119.628 239.172 118.606 -13575.6 GPRESSURE: 608000 773.183 93.375 203.366 47.9049 481.12 -208.736 -141.631 134.406 -1232.46 PRESSAVG: 608000 646.727 28.2602 89.0864 28.2602 475.706 -36.7775 69.2623 -34.6188 -1061.8 GPRESSAVG: 608000 644.851 29.0372 90.0589 39.479 475.426 -33.9098 70.4056 -41.202 -1053.27 TIMING: 608000 CPU: 14128.7, 0.023168/step Wall: 14128.7, 0.023168/step, 34.7005 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 608000 6397.1465 12254.7791 5102.5391 237.3024 -113293.3403 1067.9964 2.3983 0.0000 35125.1053 -53106.0732 307.7443 -88231.1785 -52926.4204 309.6522 -12464.6752 7.2796 455354.6548 20.2104 22.3372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 608000 WRITING COORDINATES TO DCD FILE AT STEP 608000 WRITING COORDINATES TO RESTART FILE AT STEP 608000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 608000 FINISHED WRITING RESTART VELOCITIES SMD 608100 -14.0511 -12.33 4.04233 0 0 -329.7 PRESSURE: 608100 -10954.1 -19.8491 321.164 -19.8491 -12127.3 145.565 296.305 148.08 -12957.8 GPRESSURE: 608100 1253.52 -206.45 266.488 -168.055 752.442 -1.29539 28.5254 83.6241 -657.669 PRESSAVG: 608100 605.528 20.0461 10.1461 20.0461 460.454 -44.4611 -14.4636 -44.0092 -1027.93 GPRESSAVG: 608100 604.814 20.4911 12.0504 34.0194 459.645 -50.4248 -15.9481 -38.7273 -1032.3 ENERGY: 608100 6310.7185 12248.0625 5072.2484 247.7858 -113954.9634 1557.1493 2.9972 0.0000 35330.2147 -53185.7870 309.5414 -88516.0018 -53002.3980 308.5081 -12013.0793 449.4302 454410.5909 12.6835 10.7205 SMD 608200 -13.7791 -12.6586 3.85142 0 0 -316.506 PRESSURE: 608200 -10693.8 100.711 81.4504 100.711 -12084.8 -140.43 56.3503 -128.547 -13182 GPRESSURE: 608200 1375.53 88.5645 -28.4743 157.755 311.673 -65.7205 -89.5243 24.4451 -1089.73 PRESSAVG: 608200 766.278 31.122 38.297 31.122 411.77 -64.0803 15.0525 -55.9397 -1223.88 GPRESSAVG: 608200 756.837 24.6391 34.4019 18.1616 413.169 -61.3934 13.0792 -63.071 -1226.16 ENERGY: 608200 6326.6059 12201.8474 5113.5602 242.8935 -113890.5540 1516.7877 3.3052 0.0000 35280.7266 -53204.8276 309.1078 -88485.5541 -53016.2398 309.3542 -11986.9068 199.1595 455118.6873 -15.2760 -18.7179 LDB: ============= START OF LOAD BALANCING ============== 14177.7 LDB: ============== END OF LOAD BALANCING =============== 14177.7 SMD 608300 -13.4896 -12.4083 4.42537 0 0 -356.453 PRESSURE: 608300 -12169.5 -311.398 70.6783 -311.398 -12065.2 -171.771 51.842 -154.802 -13783.2 GPRESSURE: 608300 -136.69 -100.135 64.8625 -155.906 -155.535 -23.7977 -133.161 -0.531869 -1634.28 PRESSAVG: 608300 564.518 -99.6111 93.2112 -99.6111 527.107 -103.055 69.6805 -92.2785 -1149.25 GPRESSAVG: 608300 566.818 -88.7125 91.3384 -102.573 521.505 -91.8961 74.8583 -89.971 -1138.58 ENERGY: 608300 6413.0977 12213.3453 5111.3985 258.8218 -113345.0182 1185.3185 3.0942 0.0000 34977.8075 -53182.1347 306.4538 -88159.9422 -52995.3516 309.2172 -12672.6376 -642.1671 456873.8211 -19.2076 -16.7534 LDB: ============= START OF LOAD BALANCING ============== 14180 LDB: TIME 14180 LOAD: AVG 1.54068 MAX 1.5848 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25813 LDB: TIME 14180 LOAD: AVG 1.54068 MAX 1.5848 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25813 LDB: ============== END OF LOAD BALANCING =============== 14180 SMD 608400 -13.6114 -12.0426 4.43992 0 0 -357.533 PRESSURE: 608400 -11435.4 369.468 123.719 369.468 -11499.3 -290.538 97.5277 -275.948 -13334.9 GPRESSURE: 608400 767.801 166.565 -58.8848 216.617 542.781 -146.805 63.0172 -248.307 -1034.47 PRESSAVG: 608400 618.986 -132.691 46.0692 -132.691 484.826 -135.488 23.5867 -118.446 -1106.9 GPRESSAVG: 608400 632.604 -133.708 40.071 -134.629 480.12 -140.15 17.8192 -106.406 -1117.94 ENERGY: 608400 6287.1375 12269.5487 5123.5832 227.3920 -113675.1507 1188.0748 2.7073 0.0000 35408.2070 -53168.5002 310.2247 -88576.7072 -52983.1277 308.8738 -12089.8846 92.0368 455664.9822 -1.0279 -1.7380 SMD 608500 -13.4249 -12.2788 3.94521 0 0 -323.231 PRESSURE: 608500 -11527.3 -66.9597 -17.7584 -66.9597 -11215.2 -570.002 -46.862 -549.577 -13679 GPRESSURE: 608500 608.445 -118.752 -12.6352 -121.794 973.399 -332.609 -91.895 -228.521 -1334.4 PRESSAVG: 608500 655.169 -90.0113 52.5653 -90.0113 565.425 -133.84 25.7869 -114.925 -1215.16 GPRESSAVG: 608500 645.13 -100.525 62.254 -98.1285 568.895 -136.695 21.8482 -123.348 -1211.31 ENERGY: 608500 6423.6859 12177.7859 5086.1912 276.3548 -113534.7445 1226.3057 3.6447 0.0000 35068.3932 -53272.3830 307.2475 -88340.7762 -53094.1858 308.8547 -12140.5127 82.4801 455526.0803 1.8123 0.9059 SMD 608600 -13.6677 -12.5843 3.84757 0 0 -316.517 PRESSURE: 608600 -11625 -111.434 123.593 -111.434 -12073.4 -104.393 103.312 -78.6914 -13170.7 GPRESSURE: 608600 536.515 14.0764 -19.206 -163.336 361.211 34.3789 34.1705 14.7435 -1147.53 PRESSAVG: 608600 639.423 -107.432 -24.5761 -107.432 531.521 -29.2184 -52.3027 -7.05613 -1192.05 GPRESSAVG: 608600 645.798 -104.57 -25.3986 -87.7767 532.963 -38.3341 -43.1748 -16.3673 -1193.58 ENERGY: 608600 6348.8562 12279.8596 5062.7621 250.8419 -113603.1311 1150.4021 3.0084 0.0000 35219.9735 -53287.4275 308.5755 -88507.4009 -53101.6261 308.7530 -12289.6732 -83.2662 456247.6339 -7.0361 -4.9385 SMD 608700 -13.8282 -13.0166 4.14554 0 0 -337.289 PRESSURE: 608700 -12089.8 44.6848 323.896 44.6848 -12456.2 -402.814 308.588 -383.274 -13245 GPRESSURE: 608700 134.947 -162.194 136.239 24.1879 -71.223 -130.323 157.946 -8.34797 -1252.19 PRESSAVG: 608700 535.092 -94.99 59.0359 -94.99 481.255 -22.0045 42.6702 -3.02637 -1002.43 GPRESSAVG: 608700 531.715 -95.8175 63.7497 -106.597 485.705 -17.7086 39.6611 2.40314 -1000.87 ENERGY: 608700 6431.1362 12144.5810 5042.7706 257.6501 -113404.1107 1042.7023 3.2168 0.0000 35140.9136 -53341.1399 307.8828 -88482.0536 -53163.3687 308.6260 -12597.0103 -396.1558 456295.3826 4.6398 5.5181 SMD 608800 -13.5912 -12.1206 4.17988 0 0 -339.744 PRESSURE: 608800 -12011.9 172.109 -138.43 172.109 -11657.4 -312.416 -159.608 -290.773 -13444.6 GPRESSURE: 608800 268.461 -108.417 -6.83968 179.952 522.071 -206.889 -17.3717 -179.383 -1444.35 PRESSAVG: 608800 505.502 -28.9171 -24.1162 -28.9171 423.062 -132.174 -41.597 -115.031 -919.132 GPRESSAVG: 608800 503.125 -31.1547 -29.2906 -25.7868 424.391 -137.748 -37.4255 -105.729 -925.117 ENERGY: 608800 6380.4560 12194.0912 5069.2176 246.8347 -113529.7138 1102.9954 4.2119 0.0000 35268.5982 -53263.3090 309.0015 -88531.9071 -53070.6406 308.6940 -12371.2890 -217.9379 457130.1863 3.1441 0.7994 SMD 608900 -13.2593 -11.6638 4.23565 0 0 -343.689 PRESSURE: 608900 -11368.8 -47.9902 -49.8651 -47.9902 -11278.2 -70.9005 -57.009 -56.7858 -12820.4 GPRESSURE: 608900 820.121 28.8592 -27.3999 -277.621 846.022 193.035 -60.3769 -13.017 -835.914 PRESSAVG: 608900 611.074 35.7402 -4.78916 35.7402 593.477 -93.9157 -19.1121 -72.4026 -1211.98 GPRESSAVG: 608900 614.985 33.4661 -7.05388 43.2602 589.556 -88.0343 -16.4429 -81.2591 -1207.45 ENERGY: 608900 6355.1052 12274.0103 5045.7679 258.9737 -113643.7074 1352.1768 2.9662 0.0000 35166.2769 -53188.4304 308.1050 -88354.7073 -53002.9458 308.2112 -11822.4743 276.7429 455949.9762 -2.4754 -0.9710 SMD 609000 -12.7179 -11.9353 3.81962 0 0 -314.852 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 609000 -11126.9 96.353 -34.2897 96.353 -11055.7 7.02036 -36.6573 10.6041 -12962.9 GPRESSURE: 609000 841.251 43.2724 102.809 149.148 1140.56 90.6192 85.7304 -62.4525 -1043.54 PRESSAVG: 609000 679.49 18.9347 -102.49 18.9347 405.152 -88.6502 -108.058 -79.298 -1115.99 GPRESSAVG: 609000 678.376 31.1489 -84.7127 20.4128 405.703 -98.193 -113.958 -76.9493 -1120.85 TIMING: 609000 CPU: 14151.9, 0.0231919/step Wall: 14151.9, 0.0231919/step, 34.7299 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 609000 6305.6799 12260.4061 5038.3919 240.9795 -113277.7804 1079.9534 2.0155 0.0000 35115.3004 -53235.0537 307.6584 -88350.3541 -53050.2318 308.5122 -11715.1522 312.7581 455744.9149 -10.4489 -12.2558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 609000 WRITING COORDINATES TO DCD FILE AT STEP 609000 WRITING COORDINATES TO RESTART FILE AT STEP 609000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 609000 FINISHED WRITING RESTART VELOCITIES SMD 609100 -13.0047 -11.7507 3.70496 0 0 -306.956 PRESSURE: 609100 -11320.3 405.651 27.9132 405.651 -12281 -510.464 19.6162 -515.504 -12934.2 GPRESSURE: 609100 732.878 167.848 34.6194 147.435 252.571 -267.216 -3.16301 -430.095 -1018.27 PRESSAVG: 609100 637.031 23.8767 72.6773 23.8767 409.888 -114.737 66.0777 -117.765 -1040.79 GPRESSAVG: 609100 642.527 17.872 54.7122 9.60703 408.318 -100.754 63.3338 -120.533 -1038.82 ENERGY: 609100 6445.9795 12246.2619 5034.3157 236.8869 -113449.5342 1146.0986 2.6315 0.0000 35147.7513 -53189.6089 307.9427 -88337.3602 -53009.6517 308.2675 -12178.5008 -10.9407 455245.3294 2.0446 4.0068 SMD 609200 -12.7517 -11.8814 3.62116 0 0 -301.202 PRESSURE: 609200 -11697.4 497.683 290.472 497.683 -12117.6 -417.957 274.905 -415.279 -13491 GPRESSURE: 609200 375.515 181.396 182.099 341.338 432.59 -236.116 73.3678 -150.626 -1438.23 PRESSAVG: 609200 716.747 29.0294 -8.57202 29.0294 449.541 -129.694 -25.6053 -128.692 -1141.21 GPRESSAVG: 609200 713.976 26.5923 -8.83898 32.5287 451.859 -129.353 -27.4894 -130.265 -1145.41 ENERGY: 609200 6445.8231 12169.9734 5023.5947 254.2245 -113445.3396 1080.3722 2.4635 0.0000 35228.9263 -53239.9618 308.6539 -88468.8881 -53059.3146 308.6961 -12435.3275 -210.0401 455349.9634 8.3583 6.8072 SMD 609300 -13.0437 -11.872 3.97804 0 0 -326.068 PRESSURE: 609300 -11710.9 -46.1354 38.1741 -46.1354 -11970 -496.186 15.936 -496.062 -13402.3 GPRESSURE: 609300 532.042 106.497 64.6305 141.192 433.598 -327.404 -291.203 -300.444 -1565.94 PRESSAVG: 609300 742.339 -2.88976 32.9871 -2.88976 406.25 -172.479 13.6889 -170.59 -1150.72 GPRESSAVG: 609300 747.993 4.90209 37.9803 -2.97398 412.409 -167.732 18.6412 -176.106 -1142.6 ENERGY: 609300 6435.9611 12156.8782 5074.0478 241.3326 -113472.1281 1055.5667 3.9108 0.0000 35238.0583 -53266.3726 308.7340 -88504.4309 -53087.4206 309.6108 -12361.0443 -200.0994 455599.4716 -0.7098 5.9351 SMD 609400 -13.4995 -12.3565 4.30107 0 0 -348.581 PRESSURE: 609400 -12102 -107.281 261.592 -107.281 -12285.1 -305.867 246.235 -300.986 -12805.8 GPRESSURE: 609400 189.849 -31.0277 162.154 26.6324 463.768 1.13944 174.154 -233.601 -731.218 PRESSAVG: 609400 707.959 -72.0988 35.725 -72.0988 374.077 -149.009 17.4719 -147.272 -1029.48 GPRESSAVG: 609400 702.044 -59.1557 20.672 -84.0258 369.894 -150.715 19.0233 -120.921 -1032.01 ENERGY: 609400 6362.1402 12235.9132 5070.7068 252.0690 -113794.6023 1292.2648 2.3184 0.0000 35325.1608 -53254.0291 309.4971 -88579.1899 -53068.5767 308.8712 -12397.6261 -25.8671 455450.7439 17.5175 13.3078 SMD 609500 -13.3076 -11.7156 4.33372 0 0 -350.919 PRESSURE: 609500 -10923.8 -393.096 348.729 -393.096 -11471.7 -140.75 336.476 -136.508 -12228.1 GPRESSURE: 609500 1166.57 -191.978 -31.1061 -388.324 989.268 -155.651 131.279 -170.053 -66.403 PRESSAVG: 609500 703.578 -183.621 16.1834 -183.621 514.951 -72.4107 1.8862 -66.3884 -1221.18 GPRESSAVG: 609500 698.627 -189.883 29.7262 -164.743 515.413 -81.9003 5.90932 -77.0809 -1216.52 ENERGY: 609500 6370.2646 12248.4982 5059.9795 239.2632 -113725.6356 1543.3172 2.2805 0.0000 35053.9821 -53208.0504 307.1212 -88262.0325 -53030.8934 308.4838 -11541.2016 696.4773 456371.0418 -0.8847 -0.8269 SMD 609600 -13.2883 -11.7914 4.11629 0 0 -335.881 PRESSURE: 609600 -12208.2 -328.331 -57.3138 -328.331 -12437.8 -112.803 -80.6345 -108.067 -13414.2 GPRESSURE: 609600 50.2821 -234.227 -149.326 -138.67 -151.123 -64.6322 -200.101 41.4039 -1284.55 PRESSAVG: 609600 601.556 -138.913 24.5031 -138.913 452.962 -87.2761 9.2141 -84.8811 -1004.46 GPRESSAVG: 609600 606.836 -153.055 23.5279 -145.724 455.453 -86.0556 5.47641 -93.0578 -1009.41 ENERGY: 609600 6467.4778 12272.8778 5038.7358 234.1704 -113387.6869 928.8243 3.4841 0.0000 35250.5814 -53191.5352 308.8437 -88442.1166 -53006.4663 309.0663 -12686.7274 -461.7960 455892.4581 16.6849 17.6280 SMD 609700 -13.3674 -12.287 4.02091 0 0 -329.324 PRESSURE: 609700 -11794.7 -55.8712 -12.2495 -55.8712 -11714.7 -269.868 -30.8687 -262.316 -13174.9 GPRESSURE: 609700 774.687 117.53 -64.8281 239.13 696.391 -53.2569 -55.8452 7.27896 -811.214 PRESSAVG: 609700 477.675 -199.985 -40.8148 -199.985 468.727 -118.491 -63.8877 -111.658 -990.657 GPRESSAVG: 609700 482.567 -193.873 -38.0997 -195.24 461.775 -119.744 -58.5905 -104.365 -981.611 ENERGY: 609700 6341.2593 12257.3978 5082.7063 249.9058 -113514.6968 1127.0031 2.7639 0.0000 35202.3314 -53251.3292 308.4209 -88453.6606 -53070.2384 309.3333 -12228.1076 219.9544 455226.9941 -14.7518 -12.4229 SMD 609800 -13.6232 -12.3186 4.08326 0 0 -333.726 PRESSURE: 609800 -11396.7 -586.557 48.679 -586.557 -11454 -200.482 26.2338 -183.916 -12868.5 GPRESSURE: 609800 987.3 -359.817 131.061 -342.458 933.558 17.7888 -99.4478 131.039 -683.179 PRESSAVG: 609800 628.854 -128.308 9.89865 -128.308 558.357 -3.62048 -10.4799 11.2183 -1183.78 GPRESSAVG: 609800 622.293 -130.586 15.5893 -128.003 554.488 -7.34129 -21.6349 20.5892 -1186.4 ENERGY: 609800 6314.1649 12160.5392 5051.2104 240.2152 -113899.3834 1469.5172 3.1100 0.0000 35342.9267 -53317.6998 309.6527 -88660.6265 -53129.5566 309.2593 -11906.3727 412.5595 454321.0647 1.1451 -3.2059 SMD 609900 -14.0422 -12.1242 4.2994 0 0 -348.812 PRESSURE: 609900 -12262.5 -283.187 35.2017 -283.187 -12438.7 -32.4449 8.76334 -19.108 -13872.4 GPRESSURE: 609900 -226.364 -476.517 40.2589 -193.6 -282.89 227.818 -17.4172 4.33984 -1746.4 PRESSAVG: 609900 542.489 -52.551 -61.1355 -52.551 492.763 -23.3393 -84.1401 -7.37793 -1079.94 GPRESSAVG: 609900 542.959 -62.6897 -70.5372 -58.1926 493.658 -9.26024 -78.0559 -23.3427 -1081.42 ENERGY: 609900 6407.0490 12150.7231 5073.1479 245.7464 -113321.3810 910.6873 3.9309 0.0000 35247.4281 -53282.6683 308.8160 -88530.0964 -53094.5520 309.2297 -12857.8692 -751.8843 456447.1260 -14.8967 -14.9335 SMDTITLE: TS CURRENT_POSITION FORCE SMD 610000 -14.0965 -12.4866 4.5777 0 0 -368.218 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 610000 -11917.5 -223.606 -239.657 -223.606 -11179.9 21.3715 -265.458 31.0341 -13344 GPRESSURE: 610000 664.207 -279.949 -247.108 64.8432 1009.99 -26.4055 -75.7593 -58.2652 -1076.59 PRESSAVG: 610000 592.164 -102.138 9.13823 -102.138 526.39 -59.9623 -20.6518 -49.8978 -1025.68 GPRESSAVG: 610000 601.832 -102.18 9.9022 -108.117 530.758 -63.4492 -17.416 -51.8174 -1019.86 TIMING: 610000 CPU: 14175.2, 0.0232762/step Wall: 14175.2, 0.0232762/step, 34.8496 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610000 6350.8258 12244.3863 5052.7730 260.2696 -113629.0177 1184.6354 3.9050 0.0000 35156.3920 -53375.8305 308.0184 -88532.2225 -53189.6876 308.0932 -12147.1262 199.2006 455818.8097 30.9577 37.5767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 610000 WRITING COORDINATES TO DCD FILE AT STEP 610000 WRITING COORDINATES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART VELOCITIES SMD 610100 -13.9096 -12.1442 4.10101 0 0 -335.168 PRESSURE: 610100 -12107.3 -139.844 -99.82 -139.844 -12136.6 260.751 -118.732 275.12 -13800.4 GPRESSURE: 610100 279.889 -162.194 -104.714 -94.7955 175.018 71.1973 -99.2821 258.035 -1535.07 PRESSAVG: 610100 539.132 -70.4904 -41.0767 -70.4904 617.741 -37.1473 -63.3192 -21.8187 -1091.24 GPRESSAVG: 610100 533.496 -61.3399 -39.0152 -65.2879 617.772 -38.0612 -62.9433 -23.3327 -1101.28 ENERGY: 610100 6353.4554 12194.2592 5074.3003 247.6533 -113557.6603 1229.9017 2.3886 0.0000 35052.9799 -53402.7220 307.1124 -88455.7019 -53213.9204 308.4624 -12681.4296 -360.0528 456750.4207 21.8776 16.6634 SMD 610200 -13.41 -11.843 4.03314 0 0 -330.522 PRESSURE: 610200 -11723.3 -99.8024 42.6984 -99.8024 -11418.7 -49.2049 20.4848 -21.8918 -13201.3 GPRESSURE: 610200 661.345 -51.2689 -160.781 -1.26517 719.344 -41.8716 -136.763 100.569 -1039.26 PRESSAVG: 610200 645.49 -60.1066 16.3029 -60.1066 546.168 -67.9158 -2.54425 -47.9038 -1127.89 GPRESSAVG: 610200 646.529 -57.6903 12.6818 -59.2082 537.946 -72.4487 -6.86444 -39.5222 -1127.27 ENERGY: 610200 6422.5191 12302.4710 5021.8923 252.3192 -113603.3727 1190.5427 3.7456 0.0000 34970.4911 -53439.3916 306.3897 -88409.8827 -53257.4397 308.4395 -12114.4447 113.8091 454794.6134 21.2548 19.0684 SMD 610300 -12.9715 -11.6643 4.29318 0 0 -348.658 PRESSURE: 610300 -12508.4 13.8476 118.567 13.8476 -11758.2 -101.338 110.701 -89.0422 -13456.3 GPRESSURE: 610300 124.919 -279.309 -51.3581 -321.641 299.876 -47.8582 -38.4407 28.7519 -1598.47 PRESSAVG: 610300 717.877 -106.365 82.2406 -106.365 486.562 41.1257 63.32 64.3246 -1182.73 GPRESSAVG: 610300 721.419 -118.531 81.0456 -113.924 490.61 42.6245 68.3762 59.3481 -1181.34 ENERGY: 610300 6366.1684 12256.3703 5054.5261 239.3471 -113390.9313 951.0185 2.1355 0.0000 35050.4959 -53470.8695 307.0906 -88521.3655 -53298.8108 308.3582 -12574.2861 -391.2261 456361.8935 7.2357 10.2305 SMD 610400 -13.098 -11.5382 4.39392 0 0 -355.727 PRESSURE: 610400 -11696.5 -62.1947 -141.482 -62.1947 -11638.8 361.888 -151.988 355.273 -13221.5 GPRESSURE: 610400 665.591 -90.3742 -67.1603 -200.848 812.097 307.621 64.5516 161.903 -989.58 PRESSAVG: 610400 714.318 -116.745 22.572 -116.745 436.689 60.6339 13.892 61.2278 -1185.27 GPRESSAVG: 610400 706.361 -119.131 30.3853 -110.524 443.273 61.014 20.4486 64.9612 -1188.68 ENERGY: 610400 6333.9898 12264.3594 5113.9434 254.2169 -113858.8268 1227.7013 2.6681 0.0000 35244.2978 -53417.6500 308.7886 -88661.9478 -53233.2231 308.5626 -12185.6224 162.7027 455150.0883 -11.4206 -13.0161 SMD 610500 -13.5724 -11.6812 4.50872 0 0 -363.772 PRESSURE: 610500 -11320.6 -53.8852 -28.4283 -53.8852 -11601.7 -157.691 -35.4012 -152.618 -13038.6 GPRESSURE: 610500 847.983 -82.7232 -48.3035 53.2387 587.284 -109.258 135.866 -0.213496 -1081.19 PRESSAVG: 610500 682.75 -87.4141 10.2947 -87.4141 610.047 72.036 1.70576 71.1995 -1248.78 GPRESSAVG: 610500 683.583 -74.2991 16.0211 -83.7106 601.331 80.4796 -15.2278 60.9401 -1247.69 ENERGY: 610500 6397.4709 12156.9730 5027.1635 252.3274 -113612.4828 1256.9609 1.7028 0.0000 35137.1112 -53382.7730 307.8495 -88519.8842 -53194.9601 308.6069 -11986.9788 118.0258 455190.6240 14.6715 12.4074 SMD 610600 -13.4319 -11.727 4.68214 0 0 -375.891 PRESSURE: 610600 -10840 -301.39 -77.5224 -301.39 -11313.2 -204.967 -92.0997 -192.762 -12510.9 GPRESSURE: 610600 1193.58 -209.643 -139.524 -170.246 876.89 -62.9183 119.103 -133.785 -827.405 PRESSAVG: 610600 644.991 -98.3653 -26.1372 -98.3653 555.18 -18.2696 -35.501 -8.80068 -1199.86 GPRESSAVG: 610600 646.535 -99.0049 -44.4415 -103.845 554.157 -20.3546 -17.626 2.62655 -1186.58 ENERGY: 610600 6313.2750 12166.5231 5098.5571 246.1958 -113664.4670 1336.4239 1.9844 0.0000 35145.7448 -53355.7629 307.9252 -88501.5077 -53177.8635 308.6831 -11554.6761 414.3562 454162.0313 0.1046 4.7055 SMD 610700 -13.1802 -11.7564 3.97184 0 0 -326.609 PRESSURE: 610700 -11242.5 -594.168 57.5107 -594.168 -12240.4 -150.616 34.5251 -147.197 -13508.5 GPRESSURE: 610700 1043.07 -334.419 186.257 -373.509 552.849 -165.006 98.4944 -56.4847 -1343.49 PRESSAVG: 610700 606.092 -135.536 39.7978 -135.536 546.222 44.8892 22.39 53.4083 -1164.69 GPRESSAVG: 610700 605.067 -136.981 52.1579 -146.497 554.204 39.6266 15.0325 56.0702 -1164.94 ENERGY: 610700 6279.1752 12280.0950 5041.4927 238.4651 -113774.8911 1370.4981 2.7175 0.0000 35229.8859 -53332.5617 308.6623 -88562.4476 -53143.7150 308.5404 -12330.4809 84.1425 453468.8070 -4.1246 -1.8894 SMD 610800 -13.1585 -12.0882 4.13383 0 0 -337.934 PRESSURE: 610800 -11541.3 -77.7191 154.109 -77.7191 -12321.5 351.946 132.369 356.352 -13540.2 GPRESSURE: 610800 512.369 12.8569 265.621 -93.7857 188.051 224.112 267.762 272.445 -1385.31 PRESSAVG: 610800 653.273 -119.126 2.70318 -119.126 567.685 -67.5929 -22.1861 -63.3077 -1188.37 GPRESSAVG: 610800 643.983 -124.896 3.48527 -109.384 561.778 -68.5015 -33.3902 -67.5047 -1195.99 ENERGY: 610800 6344.4972 12191.2028 5068.8383 252.2627 -113203.5718 771.0135 3.8003 0.0000 35161.8948 -53410.0621 308.0667 -88571.9569 -53224.1863 308.6815 -12467.6530 -228.2950 454890.4537 10.8609 3.2580 SMD 610900 -13.6124 -12.3611 4.40304 0 0 -356.708 PRESSURE: 610900 -10858 -167.033 96.0707 -167.033 -11680.4 0.369647 65.4386 -3.37784 -13136.9 GPRESSURE: 610900 1020.53 -84.5485 72.3525 -81.5282 746.294 -81.7842 13.5017 -180.74 -683.434 PRESSAVG: 610900 634.935 -132.18 29.2583 -132.18 432.715 27.0464 2.21969 25.1474 -1133.27 GPRESSAVG: 610900 636.385 -122.731 25.7761 -139.942 437.581 28.4715 4.73825 18.8875 -1127.27 ENERGY: 610900 6336.6576 12213.5278 5041.8942 272.2484 -113641.4553 1141.5346 5.1231 0.0000 35243.1503 -53387.3193 308.7786 -88630.4696 -53211.1094 308.7452 -11891.7428 361.1298 453523.6212 -21.8719 -17.7666 SMD 611000 -13.2978 -11.6468 4.60813 0 0 -371.027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 611000 -11474.4 21.8906 -195.255 21.8906 -11674.1 120.594 -228.445 121.438 -13941.8 GPRESSURE: 611000 797.6 188.831 -65.7554 105.779 443.457 106.592 -65.7851 -1.69073 -1574.67 PRESSAVG: 611000 695.963 -131.08 -13.3646 -131.08 538.395 -41.349 -45.2319 -39.8597 -1146.25 GPRESSAVG: 611000 707.322 -134.275 -16.2058 -118.309 528.437 -35.3762 -43.5812 -28.8534 -1144.82 TIMING: 611000 CPU: 14198.5, 0.0233535/step Wall: 14198.5, 0.0233535/step, 34.9589 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 611000 6313.4626 12185.3857 4984.5118 230.6760 -113502.4900 1074.3942 4.2981 0.0000 35370.3119 -53339.4496 309.8927 -88709.7616 -53152.1938 308.9215 -12363.4247 -111.2041 454850.5207 29.3695 30.3129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 611000 WRITING COORDINATES TO DCD FILE AT STEP 611000 WRITING COORDINATES TO RESTART FILE AT STEP 611000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 611000 FINISHED WRITING RESTART VELOCITIES SMD 611100 -12.4631 -11.3647 4.23677 0 0 -345.295 PRESSURE: 611100 -11502.3 201.568 -296.287 201.568 -11304.1 13.184 -321.182 9.19447 -13408.9 GPRESSURE: 611100 1081.14 251.672 -142.788 178.725 875.845 53.1535 -29.4602 16.3403 -1060.26 PRESSAVG: 611100 675.945 -105.123 -162.137 -105.123 482.561 38.7561 -190.696 36.4931 -1199.88 GPRESSAVG: 611100 670.717 -105.248 -158.033 -105.917 489.991 33.6956 -186.593 42.676 -1208.02 ENERGY: 611100 6227.1190 12188.9847 5067.9358 254.0611 -113488.5133 1124.7159 2.4217 0.0000 35264.4827 -53358.7925 308.9655 -88623.2752 -53168.5936 308.2837 -12071.7839 298.9085 454043.3125 -13.7908 -15.7701 SMD 611200 -12.2661 -11.3967 3.8353 0 0 -317.47 PRESSURE: 611200 -12048.8 -433.252 -181.777 -433.252 -11424.8 -142.256 -203.755 -144.931 -13763.9 GPRESSURE: 611200 5.66982 -161.531 -206.836 -375.331 456.447 -5.26525 -96.6961 -223.91 -1471.15 PRESSAVG: 611200 585.215 -104.855 -49.0603 -104.855 528.372 31.4873 -74.7818 27.2139 -1058.65 GPRESSAVG: 611200 591.897 -105.515 -53.066 -107.699 525.174 34.2308 -69.9271 22.0746 -1067.88 ENERGY: 611200 6389.4598 12195.5050 5063.0564 226.0356 -113325.8406 1064.5142 1.8671 0.0000 35071.3959 -53314.0065 307.2738 -88385.4024 -53129.1776 308.2137 -12412.5242 -336.3436 454647.3005 18.3110 16.3963 SMD 611300 -12.4661 -11.4781 3.80329 0 0 -315.316 PRESSURE: 611300 -11390.8 -757.645 -158.956 -757.645 -11114.6 286.011 -187.617 283.334 -12591.8 GPRESSURE: 611300 823.906 -424.834 -3.0776 -375.584 891.854 112.668 -74.5671 270.744 -519.051 PRESSAVG: 611300 592.936 -100.274 -78.4071 -100.274 547.536 185.221 -103.303 184.063 -1170.84 GPRESSAVG: 611300 588.465 -95.291 -69.9649 -94.3687 548.236 175.814 -106.49 177.182 -1159.69 ENERGY: 611300 6338.4993 12281.1882 5042.9919 260.3633 -113275.4894 1117.7604 2.6942 0.0000 34927.4773 -53304.5149 306.0128 -88231.9922 -53135.8068 308.4154 -11699.0766 398.9032 454762.9482 -10.1228 -7.6635 SMD 611400 -12.7155 -11.4211 3.78363 0 0 -314.019 PRESSURE: 611400 -11925.7 84.4063 24.5864 84.4063 -11596.2 85.7082 -0.72386 90.9737 -13322.1 GPRESSURE: 611400 560.965 42.7747 151.038 24.3984 719.379 48.0337 66.1694 46.9553 -1170.15 PRESSAVG: 611400 585.289 -75.6704 -103.273 -75.6704 512.599 135.926 -130.999 134.969 -1138.52 GPRESSAVG: 611400 588.997 -69.4256 -107.089 -78.4746 520.311 142.857 -132.465 132.096 -1142.16 ENERGY: 611400 6367.1135 12220.5892 5052.0144 252.5572 -113519.2178 1217.6107 3.1194 0.0000 35047.5819 -53358.6315 307.0651 -88406.2134 -53179.9640 307.9031 -12281.3347 36.7310 454623.1597 -13.5443 -10.9505 SMD 611500 -12.7071 -12.0978 3.9646 0 0 -326.663 PRESSURE: 611500 -11758.8 -342.757 -418.347 -342.757 -12558.2 173.301 -452.195 190.88 -13489.8 GPRESSURE: 611500 769.491 -70.3956 -339.108 -280.623 -268.569 286.436 -390.832 168.665 -1052.53 PRESSAVG: 611500 580.354 -148.021 -30.8319 -148.021 571.664 167.486 -63.336 179.835 -1115.51 GPRESSAVG: 611500 577.398 -158.931 -24.8257 -148.64 569.167 169.226 -63.4241 174.49 -1110.64 ENERGY: 611500 6358.1275 12205.1705 5084.0780 251.2423 -113503.3439 1073.5739 3.8390 0.0000 35038.6562 -53488.6565 306.9869 -88527.3127 -53305.9548 307.8724 -12602.2765 -183.8686 454733.5392 12.1700 11.9743 SMD 611600 -13.0707 -12.0768 4.00964 0 0 -329.861 PRESSURE: 611600 -11466.2 -92.84 -2.22222 -92.84 -11187.5 14.0581 -32.581 28.2673 -13054.6 GPRESSURE: 611600 965.654 85.2182 17.9177 81.0238 816.522 -17.513 -101.121 14.2038 -934.035 PRESSAVG: 611600 605.109 -23.8887 106.313 -23.8887 414.561 -0.654978 75.2187 15.2944 -1024.62 GPRESSAVG: 611600 596.757 -32.3194 99.2028 -25.9211 418.207 -2.36838 78.625 25.5883 -1023.86 ENERGY: 611600 6289.6311 12332.0700 5069.1729 251.0791 -113826.4257 1343.5597 3.6369 0.0000 35183.0469 -53354.2292 308.2520 -88537.2760 -53171.2258 308.0589 -11902.7509 282.7138 454987.0933 -1.6513 -2.9664 SMD 611700 -13.0177 -12.3296 3.98846 0 0 -328.459 PRESSURE: 611700 -11631.2 -384.085 -211.787 -384.085 -12133 98.9639 -239.164 114.021 -13392.6 GPRESSURE: 611700 721.268 -219.204 -64.7062 -175.316 94.4592 142.697 -173.996 122.768 -1159.68 PRESSAVG: 611700 644.218 -67.3342 -29.4623 -67.3342 431.34 40.1124 -58.4722 56.5582 -1058.12 GPRESSAVG: 611700 652.369 -65.3017 -19.627 -65.2938 419.442 40.6447 -68.9127 59.7384 -1056.32 ENERGY: 611700 6326.4175 12234.1224 4986.6133 269.4368 -113180.0159 1007.8574 3.0734 0.0000 34962.4865 -53390.0086 306.3196 -88352.4951 -53211.8038 308.3791 -12385.5868 -114.6521 455817.3503 5.8131 5.1628 SMD 611800 -13.2957 -12.0286 4.1067 0 0 -336.744 PRESSURE: 611800 -12119.6 -430.909 -216.318 -430.909 -12149.8 -176.539 -241.12 -163.536 -13443.7 GPRESSURE: 611800 432.868 -217.488 -11.2243 -184.122 268.512 23.2702 -164.56 -140.106 -1060.3 PRESSAVG: 611800 613.122 -116.045 -81.0166 -116.045 511.44 -10.0255 -108.351 3.87328 -1105.68 GPRESSAVG: 611800 611.324 -115.364 -95.3948 -104.734 513.903 -8.37071 -94.0016 3.62423 -1109.2 ENERGY: 611800 6446.5610 12220.3421 5075.2157 247.9273 -113506.7741 1104.3036 2.5450 0.0000 34998.9976 -53410.8818 306.6394 -88409.8794 -53232.0398 308.2436 -12571.0038 -119.6408 455698.7877 6.2940 5.3413 SMD 611900 -13.3346 -11.9202 4.51581 0 0 -365.238 PRESSURE: 611900 -12058.9 -176.492 -322.24 -176.492 -11973 193.315 -344.1 202.961 -13606.5 GPRESSURE: 611900 713.061 -105.045 -97.075 -252.395 267.029 114.113 -221.77 -44.9609 -1464.23 PRESSAVG: 611900 663.059 -84.593 -98.5579 -84.593 527.236 120.459 -123.039 128.404 -1143.43 GPRESSAVG: 611900 659.751 -81.5326 -86.3726 -93.7539 524.44 106.845 -124.237 126.112 -1154.97 ENERGY: 611900 6333.5287 12194.7949 5068.0376 229.9477 -113545.5703 1243.3084 3.0244 0.0000 35009.1663 -53463.7622 306.7285 -88472.9285 -53282.8501 307.7335 -12546.1416 -161.3799 454959.6862 15.6207 9.7407 SMD 612000 -13.2166 -11.8876 4.32226 0 0 -351.86 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 612000 -11275.7 -5.80726 -699.827 -5.80726 -12063.4 332.67 -723.973 343.243 -13112.1 GPRESSURE: 612000 982.938 35.4465 -263.159 73.409 197.471 238.707 -243.917 26.7985 -1044.59 PRESSAVG: 612000 662.931 -77.1897 -48.433 -77.1897 567.173 132.394 -71.0386 145.659 -1195.81 GPRESSAVG: 612000 668.782 -78.3602 -44.2524 -85.0034 562.875 132.95 -82.465 146.309 -1188.95 TIMING: 612000 CPU: 14221.7, 0.0231451/step Wall: 14221.7, 0.0231451/step, 34.6405 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 612000 6359.8228 12239.9591 5060.4005 236.5341 -113535.4815 1199.2415 1.9157 0.0000 35011.8855 -53425.7223 306.7524 -88437.6078 -53239.6019 307.8672 -12150.4109 45.2736 455360.0311 11.4316 14.2359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 612000 WRITING COORDINATES TO DCD FILE AT STEP 612000 WRITING COORDINATES TO RESTART FILE AT STEP 612000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 612000 FINISHED WRITING RESTART VELOCITIES SMD 612100 -13.3966 -12.4513 4.08462 0 0 -335.418 PRESSURE: 612100 -10962 -40.3619 -242.914 -40.3619 -10841.6 -0.867564 -273.804 14.5418 -12884.2 GPRESSURE: 612100 1107.69 -267.578 145.601 191.221 974.431 -165.247 116.176 -89.2525 -919.275 PRESSAVG: 612100 653.579 -129.831 -76.9477 -129.831 491.676 117.951 -105.248 133.301 -1136.32 GPRESSAVG: 612100 649.49 -128.419 -91.7657 -126.949 498.937 128.324 -90.2378 132.145 -1135.13 ENERGY: 612100 6291.0704 12127.0416 5048.4753 260.2245 -113585.8406 1338.7118 3.1863 0.0000 35051.9463 -53465.1844 307.1034 -88517.1308 -53282.5401 307.0458 -11562.5858 387.6140 455035.4074 2.9798 4.4315 SMD 612200 -13.9144 -12.5076 3.98566 0 0 -328.612 PRESSURE: 612200 -11605.5 126.607 -231.969 126.607 -11624.1 283.432 -260.279 295.976 -13252.3 GPRESSURE: 612200 505.418 233.131 -56.8152 169.429 483.065 215.337 -32.9344 118.631 -1397.79 PRESSAVG: 612200 728.112 39.5356 -116.185 39.5356 518.795 204.869 -147.376 218.402 -1313.22 GPRESSAVG: 612200 729.834 29.5752 -111.803 41.7775 524.507 202.214 -148.421 211.28 -1312.26 ENERGY: 612200 6365.8195 12209.4532 5034.2938 230.3544 -113517.2119 1022.1233 2.6184 0.0000 35119.0869 -53533.4625 307.6916 -88652.5494 -53349.3092 307.4759 -12160.6483 -136.4364 455326.9679 -22.1056 -19.3049 LDB: ============= START OF LOAD BALANCING ============== 14270.7 LDB: ============== END OF LOAD BALANCING =============== 14270.7 SMD 612300 -13.5933 -12.6096 4.26567 0 0 -348.137 PRESSURE: 612300 -11679 120.729 -342.235 120.729 -11796.2 -332.883 -365.299 -325.083 -13406.1 GPRESSURE: 612300 314.691 -66.3366 -209.945 43.9752 278.864 -256.402 -219.092 -311.108 -1483.19 PRESSAVG: 612300 681.936 8.11912 -120.89 8.11912 585.702 164.271 -146.614 172.478 -1151.08 GPRESSAVG: 612300 690.158 24.1525 -122.555 5.40207 581.423 160.409 -148.07 179.447 -1145.5 ENERGY: 612300 6331.6734 12386.6103 5047.2516 237.2503 -113414.0301 1005.9113 2.2819 0.0000 34878.2150 -53524.8362 305.5812 -88403.0512 -53347.6754 308.1927 -12293.7335 -296.5451 455787.2595 38.8538 42.0276 LDB: ============= START OF LOAD BALANCING ============== 14273.1 LDB: TIME 14273.1 LOAD: AVG 1.54174 MAX 1.6079 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26015 LDB: TIME 14273.1 LOAD: AVG 1.54174 MAX 1.6079 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26015 LDB: ============== END OF LOAD BALANCING =============== 14273.1 SMD 612400 -13.5567 -12.3711 4.51165 0 0 -365.297 PRESSURE: 612400 -11947.3 40.5495 -333.678 40.5495 -11295.8 115.836 -366.6 119.66 -13292.2 GPRESSURE: 612400 326.332 -267.96 -82.714 -219.498 664.969 -110.969 -265.602 27.7171 -1011.88 PRESSAVG: 612400 642.202 5.9705 -5.40142 5.9705 484.001 115.158 -34.3282 119.019 -1183.73 GPRESSAVG: 612400 637.87 -3.60609 -2.14741 6.0415 482.673 111.944 -43.2758 123.91 -1185.45 ENERGY: 612400 6267.2066 12214.6939 5032.0014 253.2984 -113663.2460 1155.3196 3.7179 0.0000 35194.2386 -53542.7696 308.3500 -88737.0082 -53354.4200 307.6932 -12178.4422 -6.8595 455266.6802 -19.1773 -21.6359 SMD 612500 -13.2874 -12.3032 4.45854 0 0 -361.676 PRESSURE: 612500 -11966.1 -17.6643 99.6765 -17.6643 -11347.1 158.729 64.7349 173.408 -13511.7 GPRESSURE: 612500 710.005 -5.28685 -34.7713 -104.625 697.612 245.076 -111.758 -9.38875 -1152.57 PRESSAVG: 612500 597.402 -58.2653 -13.7778 -58.2653 702.687 79.6716 -48.3248 88.3999 -1255.12 GPRESSAVG: 612500 601.187 -56.7446 -18.9884 -47.9933 705.001 94.0739 -43.9438 91.246 -1253.12 ENERGY: 612500 6272.7584 12208.2012 4988.1993 245.8702 -113649.1000 1291.3067 4.4605 0.0000 35210.2437 -53428.0601 308.4903 -88638.3038 -53237.1175 308.3549 -12274.9736 85.0175 454578.3058 14.9895 17.6885 SMD 612600 -13.009 -12.2415 4.2303 0 0 -345.887 PRESSURE: 612600 -12253.2 -178.369 360.663 -178.369 -11956.5 104.616 323.021 124.047 -13394.9 GPRESSURE: 612600 423.195 -388.127 116.464 -268.108 405.519 -51.3611 316.307 -39.7754 -1057.24 PRESSAVG: 612600 614.867 -51.735 27.0479 -51.735 574.926 39.3825 -6.50429 57.4668 -1160.02 GPRESSAVG: 612600 609.053 -43.5566 28.4071 -56.7394 576.185 40.6675 -14.1481 43.1575 -1162.66 ENERGY: 612600 6349.9022 12024.2194 5014.3068 248.4158 -113545.3443 1285.0249 4.8233 0.0000 35312.7540 -53305.8978 309.3884 -88618.6518 -53122.4318 307.8283 -12534.8680 -76.1745 454912.3661 9.9251 7.5243 SMD 612700 -13.3105 -11.9989 4.51164 0 0 -365.504 PRESSURE: 612700 -11817.3 -168.408 154.446 -168.408 -11488.3 189.974 121.747 205.47 -13040.3 GPRESSURE: 612700 809.876 -216.751 111.829 -79.4013 738.214 89.4912 131.377 43.9634 -663.518 PRESSAVG: 612700 564.955 -167.119 -30.4629 -167.119 596.838 79.8993 -65.7126 97.1129 -1154.05 GPRESSAVG: 612700 566.39 -175.738 -26.9166 -156.924 594.174 68.7054 -54.682 99.1449 -1155.36 ENERGY: 612700 6333.4044 12265.2193 5091.5130 233.9831 -113576.8782 1291.6831 3.5483 0.0000 35094.2753 -53263.2517 307.4742 -88357.5271 -53083.4426 308.0489 -12115.3149 294.8572 454685.9519 2.5804 1.7343 SMD 612800 -13.2494 -12.0428 4.43662 0 0 -360.361 PRESSURE: 612800 -11518.7 -245.441 453.26 -245.441 -11389.3 107.618 418.867 118.054 -12991.9 GPRESSURE: 612800 826.261 -340.39 367.208 -179.443 1018.19 183.958 417.805 9.70454 -857.287 PRESSAVG: 612800 531.658 -147.068 76.8289 -147.068 618.738 109.143 45.2205 121.457 -1091.46 GPRESSAVG: 612800 532.557 -137.554 68.7403 -164.443 616.903 116.165 42.6922 114.147 -1094.61 ENERGY: 612800 6233.1497 12263.0749 5061.8437 243.7032 -113742.9519 1453.5261 3.9668 0.0000 35315.5754 -53168.1121 309.4131 -88483.6874 -52981.0841 308.7835 -11966.6218 329.0555 454872.3319 19.6448 18.2822 SMD 612900 -13.6473 -12.3658 4.25056 0 0 -347.503 PRESSURE: 612900 -11465.3 -485.219 -137.567 -485.219 -11503.1 -122.035 -168.775 -113.348 -12853.4 GPRESSURE: 612900 678.363 -350.372 -172.918 -269.742 591.706 70.3624 -44.1443 2.09641 -818.945 PRESSAVG: 612900 569.971 -90.3313 -33.1401 -90.3313 607.032 31.6263 -63.6443 39.308 -1084.35 GPRESSAVG: 612900 559.64 -94.0757 -31.1162 -90.7395 614.494 40.0133 -60.5598 49.3915 -1085.47 ENERGY: 612900 6304.4475 12278.4964 5041.9788 239.3543 -113657.0590 1448.2812 4.1589 0.0000 35183.2609 -53157.0811 308.2538 -88340.3420 -52970.8773 307.8990 -11940.6031 150.3747 455166.2006 30.8846 29.5559 SMD 613000 -13.8148 -12.4546 4.15302 0 0 -340.796 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 613000 -11444.7 140.214 296.492 140.214 -11426.5 23.3633 260.997 32.6412 -13650.1 GPRESSURE: 613000 708.252 265.108 97.6261 238.612 581.61 -85.6424 205.09 178.044 -1386.91 PRESSAVG: 613000 510.323 -38.5918 -2.35578 -38.5918 600.697 -3.06026 -38.3505 6.77158 -1161.48 GPRESSAVG: 613000 514.176 -38.9693 -6.17936 -32.6243 592.816 -15.4255 -37.391 10.2925 -1156.04 TIMING: 613000 CPU: 14245, 0.0232878/step Wall: 14245, 0.0232878/step, 34.8476 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 613000 6337.6598 12159.5311 5104.8308 241.4585 -113825.4211 1529.1048 4.7164 0.0000 35273.0419 -53175.0779 309.0405 -88448.1198 -52993.2467 308.6207 -12173.7719 -32.3489 454767.2645 -16.8199 -16.3511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 613000 WRITING COORDINATES TO DCD FILE AT STEP 613000 WRITING COORDINATES TO RESTART FILE AT STEP 613000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 613000 FINISHED WRITING RESTART VELOCITIES SMD 613100 -13.3551 -12.1842 4.14504 0 0 -340.311 PRESSURE: 613100 -11604.2 -22.48 211.042 -22.48 -11324.8 -221.929 190.054 -212.404 -13545.6 GPRESSURE: 613100 518.498 -16.9684 -21.4311 4.23141 689.308 -256.448 223.124 -341.187 -1134.84 PRESSAVG: 613100 589.62 -32.0251 15.4075 -32.0251 671.558 -37.037 -8.56303 -27.5393 -1271.81 GPRESSAVG: 613100 595.252 -38.9944 15.8994 -34.8962 668.951 -42.6367 -13.6041 -30.8827 -1269.35 ENERGY: 613100 6438.9060 12275.1656 5073.1393 256.1377 -113693.3655 1361.8844 2.7902 0.0000 35120.7609 -53164.5815 307.7063 -88285.3424 -52979.8542 309.2728 -12158.1807 24.3213 455228.0434 -3.5426 -1.7169 SMD 613200 -13.2961 -12.2036 4.31245 0 0 -352.012 PRESSURE: 613200 -12059.5 -362.509 46.3994 -362.509 -11476.1 -59.4373 29.3565 -43.1967 -13589.3 GPRESSURE: 613200 474.57 -370.608 5.81008 -497.713 530.735 -60.863 16.8778 -16.1026 -1433.34 PRESSAVG: 613200 576.894 -174.183 21.598 -174.183 570.989 -39.5649 1.35113 -27.0217 -1128.98 GPRESSAVG: 613200 576.49 -180.132 27.9526 -170.115 577.731 -35.2385 8.81599 -24.3355 -1136.73 ENERGY: 613200 6359.7691 12330.0367 5017.6136 242.8144 -113725.0508 1171.5777 2.2402 0.0000 35399.1068 -53201.8923 310.1450 -88600.9991 -53014.8046 309.7681 -12374.9675 -142.6774 454311.4444 6.3016 5.8305 SMD 613300 -12.8661 -11.964 4.17132 0 0 -342.276 PRESSURE: 613300 -11474.7 180.363 43.8031 180.363 -11003.3 -231.383 26.5999 -212.365 -13359 GPRESSURE: 613300 821.742 69.6276 -6.19875 113.812 1021.2 -130.681 -2.07968 -205.607 -869.524 PRESSAVG: 613300 597.763 -115.721 60.207 -115.721 674.517 -89.168 41.6349 -72.1376 -1259.29 GPRESSAVG: 613300 604.246 -117.415 56.1121 -118.67 670.875 -87.5394 37.6108 -76.3551 -1261.78 ENERGY: 613300 6246.5822 12341.9191 5083.4784 280.2640 -113681.7199 1373.7821 2.0776 0.0000 35192.5974 -53161.0191 308.3357 -88353.6165 -52979.8546 310.0017 -11945.6752 324.4717 454542.3171 4.3292 4.4468 SMD 613400 -12.2561 -11.924 4.54552 0 0 -368.345 PRESSURE: 613400 -12184.6 -507.9 187.253 -507.9 -11595.9 -266.381 174.597 -252.774 -13547.1 GPRESSURE: 613400 82.0181 -227.527 73.7071 -385.865 465.274 45.0779 144.573 -66.509 -1329.36 PRESSAVG: 613400 572.533 7.59223 -146.107 7.59223 698.491 -53.4385 -158.907 -35.2377 -1241.49 GPRESSAVG: 613400 572.394 20.6482 -132.108 19.931 699.143 -63.5771 -167.446 -21.782 -1235.75 ENERGY: 613400 6346.7799 12210.1101 5014.8610 249.5044 -113457.3078 1257.0674 1.7199 0.0000 35159.6212 -53217.6441 308.0467 -88377.2652 -53029.4858 308.5248 -12442.5477 -260.6885 456129.8382 9.8461 11.9304 SMD 613500 -12.3251 -11.3599 4.51989 0 0 -366.633 PRESSURE: 613500 -11147.7 -434.607 -106.101 -434.607 -11228.7 -73.6987 -120.717 -71.4675 -12939.3 GPRESSURE: 613500 1073.76 -200.252 -109.416 -283.139 990.404 -208.804 -45.2616 -137.934 -517.273 PRESSAVG: 613500 504.343 -74.5491 -67.3233 -74.5491 659.06 -12.6438 -79.5261 -4.67072 -1170.77 GPRESSAVG: 613500 502.561 -67.2273 -72.8081 -87.3746 663.003 -0.383661 -68.846 -15.5659 -1172.29 ENERGY: 613500 6328.7268 12253.0524 5056.5939 247.7269 -113934.8593 1497.4998 1.2254 0.0000 35301.1957 -53248.8386 309.2871 -88550.0343 -53059.9964 309.0608 -11771.9179 515.6313 454847.4677 -2.4571 -2.2428 SMD 613600 -12.4936 -11.0678 4.44808 0 0 -361.713 PRESSURE: 613600 -11498.3 -280.325 -424.04 -280.325 -11274.5 -398.209 -438.887 -393.733 -13168.9 GPRESSURE: 613600 761.339 29.9156 -193.472 -328.005 801.926 -629.928 -299.5 -332.824 -766.793 PRESSAVG: 613600 551.798 -108.902 14.4804 -108.902 493.062 -129.196 -2.96627 -126.181 -1080.44 GPRESSAVG: 613600 534.961 -116.948 20.6703 -105.322 497.861 -139.315 -4.7957 -126.297 -1080.28 ENERGY: 613600 6399.4595 12225.5227 5014.7546 261.1075 -113515.5815 1196.9955 2.5886 0.0000 35263.2083 -53151.9448 308.9543 -88415.1530 -52967.5214 308.8120 -11980.5531 265.4909 455939.0336 -11.8590 -15.8175 SMD 613700 -12.8538 -11.4526 4.69492 0 0 -378.933 PRESSURE: 613700 -11711 -57.557 -3.80971 -57.557 -11925.9 -87.2203 -23.4615 -76.2732 -13270.4 GPRESSURE: 613700 486.535 28.068 50.9011 53.2415 364.38 -188.803 17.4055 -82.8387 -1420.94 PRESSAVG: 613700 609.169 -140.414 -87.1321 -140.414 629.461 -38.4579 -103.115 -30.5466 -1107.23 GPRESSAVG: 613700 623.276 -144.606 -103.686 -143.372 625.714 -34.6865 -98.2734 -29.7429 -1108.9 ENERGY: 613700 6375.0450 12210.7203 4957.8985 270.3545 -113541.3933 1241.9794 1.9745 0.0000 35297.6674 -53185.7536 309.2562 -88483.4210 -52995.3076 308.6545 -12302.4321 -190.0080 455396.3939 43.7987 46.6968 SMD 613800 -12.9724 -11.6619 4.52551 0 0 -367.232 PRESSURE: 613800 -11555.1 164.41 7.1885 164.41 -12071.8 265.92 -3.99985 281.865 -13673 GPRESSURE: 613800 478.919 249.102 -34.1164 274.383 136.141 98.5612 -298.447 245.392 -1613.93 PRESSAVG: 613800 580.154 -82.2792 38.7988 -82.2792 607.55 -23.0497 21.5364 -7.08002 -1167.95 GPRESSAVG: 613800 578.991 -85.8518 35.0087 -76.6172 606.989 -7.45117 26.9195 -7.07837 -1170.97 ENERGY: 613800 6414.8480 12349.2806 4994.0875 252.3738 -113298.1603 1111.2699 1.9520 0.0000 34975.2511 -53199.0973 306.4314 -88174.3485 -53009.9236 308.2445 -12433.2978 -332.9571 457178.9844 6.5860 5.0036 SMD 613900 -12.7742 -11.7459 3.9343 0 0 -326.225 PRESSURE: 613900 -11659.3 71.9285 511.063 71.9285 -11899 110.294 491.626 123.674 -13070.9 GPRESSURE: 613900 697.479 98.6802 317.724 4.24169 662.638 164.428 243.86 202.431 -887.989 PRESSAVG: 613900 601.697 -114.887 18.3228 -114.887 594.977 47.4951 5.26888 62.0511 -1223.52 GPRESSAVG: 613900 606.037 -114.479 28.0895 -122.09 596.068 41.8197 -12.2188 58.8826 -1215.04 ENERGY: 613900 6285.1068 12251.2517 4994.6038 254.0134 -113661.6908 1398.3290 2.7693 0.0000 35341.8627 -53133.7542 309.6434 -88475.6168 -52952.7786 308.2891 -12209.7607 157.3759 456617.3080 -8.9488 -4.3125 SMD 614000 -12.724 -11.851 4.2184 0 0 -346.033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 614000 -11694 -295.781 61.5537 -295.781 -11600.3 -8.13948 39.071 12.1846 -13010.5 GPRESSURE: 614000 500.813 -282.519 -12.1448 -328.289 630.592 45.3718 -14.49 53.0604 -1037.32 PRESSAVG: 614000 568.961 -176.693 81.1748 -176.693 516.684 5.68734 60.187 19.7377 -1129.34 GPRESSAVG: 614000 556.81 -167.723 75.2736 -182.379 512.204 1.65378 60.1226 30.7325 -1124.79 TIMING: 614000 CPU: 14268.2, 0.0232141/step Wall: 14268.2, 0.0232141/step, 34.7309 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 614000 6273.8788 12352.3833 5030.5214 245.3297 -113622.8132 1149.0383 4.0720 0.0000 35380.5783 -53187.0113 309.9826 -88567.5896 -52997.4311 308.9746 -12101.5942 31.3612 455832.1396 -14.5647 -18.5919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 614000 WRITING COORDINATES TO DCD FILE AT STEP 614000 WRITING COORDINATES TO RESTART FILE AT STEP 614000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 614000 FINISHED WRITING RESTART VELOCITIES SMD 614100 -12.9283 -12.0015 4.36336 0 0 -356.175 PRESSURE: 614100 -12184.1 129.781 363.904 129.781 -12212.8 257.696 355.7 276.67 -13738.3 GPRESSURE: 614100 210.456 29.492 79.3254 -20.6846 94.5716 224.853 211.972 237.897 -1687.53 PRESSAVG: 614100 508.879 -133.303 -37.6749 -133.303 512.907 -3.55665 -52.6409 18.0343 -1122.54 GPRESSAVG: 614100 510.306 -134.697 -25.2255 -123.92 510.865 -14.3451 -47.3246 12.7169 -1129.07 ENERGY: 614100 6369.8748 12397.7765 5016.4842 254.4836 -113578.2661 1272.8156 3.3645 0.0000 35083.6220 -53179.8447 307.3809 -88263.4667 -52993.1961 308.7639 -12711.7379 -460.8348 456852.9849 -33.5855 -35.9658 SMD 614200 -13.2959 -11.8594 4.69849 0 0 -379.528 PRESSURE: 614200 -12160.9 -43.453 13.1162 -43.453 -11618.8 -249.639 10.0532 -227.229 -13294.6 GPRESSURE: 614200 237.458 -173.547 -56.5133 -217.456 539.022 -270.873 -129.237 -30.5616 -1400.18 PRESSAVG: 614200 607.642 -119.176 -13.5879 -119.176 664.379 74.2004 -20.171 96.8966 -1285.9 GPRESSAVG: 614200 612.136 -124.099 -14.6093 -117.245 664.585 79.8477 -25.3096 98.3626 -1283.67 ENERGY: 614200 6438.9176 12297.9510 4979.2581 251.0358 -113580.9951 1118.0382 2.3297 0.0000 35194.6408 -53298.8240 308.3536 -88493.4648 -53113.2511 308.2611 -12358.1073 -207.8987 456393.3474 -4.6260 -2.3179 SMD 614300 -12.9373 -11.8846 4.2927 0 0 -351.404 PRESSURE: 614300 -11580.6 93.2663 -102.993 93.2663 -11125.8 114.674 -115.527 136.438 -12932.1 GPRESSURE: 614300 442.452 -37.6904 -94.7764 -83.8442 599.622 41.7933 -13.1647 191.107 -1099.95 PRESSAVG: 614300 574.398 -54.7276 -9.74939 -54.7276 569.076 24.5928 -20.0284 44.743 -1178.97 GPRESSAVG: 614300 576.386 -42.8196 -13.8634 -58.9302 559.208 29.4833 -5.90049 41.3349 -1177.81 ENERGY: 614300 6293.7193 12359.2249 4970.8576 250.7197 -113502.9282 1208.7275 2.7983 0.0000 35232.6933 -53184.1876 308.6869 -88416.8809 -52993.0254 308.8946 -11879.4976 -19.2934 456583.8016 -11.8308 -14.0710 SMD 614400 -12.8881 -12.0532 4.05972 0 0 -335.286 PRESSURE: 614400 -11437 -39.7074 -150.332 -39.7074 -10749.8 634.222 -154.186 668.876 -13084.9 GPRESSURE: 614400 798.059 -196.554 -192.68 -165.817 1393.61 386.955 24.2748 418.786 -931.595 PRESSAVG: 614400 441.778 -94.6296 -20.9394 -94.6296 685.145 20.3924 -27.4851 48.8374 -1192.94 GPRESSAVG: 614400 442.373 -100.986 -24.0957 -92.8818 699.994 23.3736 -30.1367 45.2933 -1196.96 ENERGY: 614400 6308.3189 12241.7403 5031.8654 242.8851 -113598.6582 1400.8659 2.5996 0.0000 35185.2705 -53185.1125 308.2715 -88370.3830 -53000.5703 308.7016 -11757.2234 420.0241 455640.5421 -22.0061 -18.1982 SMD 614500 -12.8771 -12.4483 4.23796 0 0 -347.74 PRESSURE: 614500 -10821.2 208.465 79.4095 208.465 -11130.7 101.326 71.6514 128.318 -13123.5 GPRESSURE: 614500 1228.68 64.9685 120.339 102.544 853.929 247.588 34.2714 119.858 -996.092 PRESSAVG: 614500 602.143 -137.554 72.3498 -137.554 569.39 75.5669 68.2071 107.346 -1231.77 GPRESSAVG: 614500 599.529 -139.841 72.8877 -139.334 574.369 77.8792 66.7129 105.399 -1229.36 ENERGY: 614500 6296.8419 12415.9336 5009.4825 255.6999 -113887.7234 1400.1315 2.8932 0.0000 35242.1508 -53264.5900 308.7698 -88506.7408 -53080.0564 308.6803 -11691.8282 362.1726 456143.6538 -20.0800 -18.4891 SMD 614600 -13.2604 -12.5516 4.24953 0 0 -348.613 PRESSURE: 614600 -11676.9 -456.319 17.9256 -456.319 -11999.2 -74.2347 11.0708 -53.5395 -13197.8 GPRESSURE: 614600 917.247 -222.943 -67.8376 -333.033 442.894 -89.6869 40.9296 -21.0162 -1037.22 PRESSAVG: 614600 639.274 -113.299 6.73683 -113.299 533.186 99.425 1.27434 123.864 -1072.12 GPRESSAVG: 614600 641.693 -120.35 11.3978 -112.165 534.98 93.3687 -8.83882 119.96 -1072.51 ENERGY: 614600 6300.3890 12253.8677 5000.1470 260.0716 -113836.0317 1491.1238 2.0270 0.0000 35276.6530 -53251.7526 309.0721 -88528.4056 -53064.5421 309.5126 -12291.2932 107.6418 455939.6238 33.4475 34.7216 SMD 614700 -13.3712 -12.7344 4.49309 0 0 -365.605 PRESSURE: 614700 -11986.8 -287.068 234.065 -287.068 -11884.1 136.357 230.099 150.847 -13390.9 GPRESSURE: 614700 617.182 -203.489 270.529 -302.249 498.28 19.431 156.011 108.022 -1373.15 PRESSAVG: 614700 590.502 -159.739 38.7655 -159.739 555.071 75.1343 35.3165 92.2809 -1128.57 GPRESSAVG: 614700 589.923 -149.239 38.9508 -155.841 555.782 76.0962 46.4188 95.7612 -1128.91 ENERGY: 614700 6327.3292 12268.9852 4967.1293 240.3176 -113250.1718 1103.1662 1.0592 0.0000 35101.0956 -53241.0896 307.5340 -88342.1852 -53055.5963 308.2914 -12420.5805 -85.8956 457633.4090 5.6682 5.5975 SMD 614800 -12.8321 -12.2735 4.14067 0 0 -341.188 PRESSURE: 614800 -11565 -477.595 -5.36416 -477.595 -11981.3 17.3302 -18.0837 26.7062 -13278.5 GPRESSURE: 614800 771.439 -441.921 18.7709 -387.658 219.163 -143.848 51.5672 23.5176 -1315.76 PRESSAVG: 614800 710.533 -211.968 30.7105 -211.968 451.917 53.4605 21.4652 64.3451 -1175.37 GPRESSAVG: 614800 705.615 -215.278 22.845 -212.69 442.834 44.176 17.0976 70.2565 -1175.16 ENERGY: 614800 6419.1996 12366.4087 5015.1025 255.7341 -113737.6786 1380.2428 0.8927 0.0000 35046.1088 -53253.9893 307.0522 -88300.0981 -53078.0362 308.3584 -12274.9205 -108.3872 456466.6606 -4.3052 -8.9023 SMD 614900 -12.3133 -11.6714 4.3361 0 0 -354.836 PRESSURE: 614900 -11413.6 -342.023 -91.3262 -342.023 -11684.2 -18.0486 -107.845 -9.3756 -13524.7 GPRESSURE: 614900 787.638 -142.235 -166.119 -130.16 507.477 50.134 50.2843 -64.3303 -1191.93 PRESSAVG: 614900 700.078 -144.312 -46.9161 -144.312 476.572 115.543 -61.571 125.045 -1243.42 GPRESSAVG: 614900 697.473 -145.496 -49.5776 -140.781 483.365 120.31 -55.4094 122.163 -1242.32 ENERGY: 614900 6356.5989 12139.3711 5038.3208 252.2339 -113518.2105 1221.1396 1.9725 0.0000 35192.6837 -53315.8901 308.3364 -88508.5738 -53139.4590 308.8806 -12207.4927 34.3949 456521.8583 -22.2564 -20.4952 SMD 615000 -12.7093 -11.5923 4.45856 0 0 -363.414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 615000 -11989.5 -381.172 -330.934 -381.172 -11748.8 66.6677 -352.892 85.4273 -13386.3 GPRESSURE: 615000 272.798 -24.1794 -302.136 -42.0035 602.248 14.5337 -240.458 237.869 -1070.55 PRESSAVG: 615000 593.039 -245.875 15.7461 -245.875 628.712 153.949 -4.99881 163.32 -1130.58 GPRESSAVG: 615000 595.915 -247.366 21.643 -239.744 624.385 159.21 -8.49521 168.073 -1124.58 TIMING: 615000 CPU: 14291.5, 0.0233621/step Wall: 14291.5, 0.0233621/step, 34.9458 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 615000 6390.6081 12283.0799 5065.0377 250.1660 -113883.8382 1246.1643 2.5412 0.0000 35305.4867 -53340.7543 309.3247 -88646.2409 -53152.2727 309.4055 -12374.8819 -65.1678 455820.1733 30.3918 31.9070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 615000 WRITING COORDINATES TO DCD FILE AT STEP 615000 WRITING COORDINATES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART VELOCITIES SMD 615100 -12.7429 -11.9834 4.46808 0 0 -364.145 PRESSURE: 615100 -11477.2 69.6279 -27.6523 69.6279 -11233 424.791 -41.3892 433.952 -13535.3 GPRESSURE: 615100 734.406 20.1876 -52.7394 241.363 1030.39 212.114 9.76818 271.894 -1224.7 PRESSAVG: 615100 550.549 -75.1827 -46.0078 -75.1827 688.347 93.3363 -64.3668 108.542 -1176.94 GPRESSAVG: 615100 554.293 -70.6146 -46.7151 -85.5161 683.813 90.5886 -64.0068 110.626 -1186.21 ENERGY: 615100 6360.7497 12224.0550 5114.2942 263.9264 -114008.7386 1568.5339 1.1502 0.0000 35136.1038 -53339.9254 307.8407 -88476.0291 -53153.8961 309.5768 -12081.8356 180.0294 454515.3315 20.6536 17.2974 SMD 615200 -12.5403 -11.561 4.69011 0 0 -379.641 PRESSURE: 615200 -11352.7 -179.205 71.0752 -179.205 -11495.6 155.321 52.6167 164.189 -13343.8 GPRESSURE: 615200 818.287 -56.7253 -48.6612 -79.1917 580.898 114.697 51.5876 95.2875 -1181.27 PRESSAVG: 615200 531.114 -58.6427 6.00433 -58.6427 601.737 135.922 -9.86651 143.679 -1162.68 GPRESSAVG: 615200 526.086 -59.2855 4.58297 -66.2757 602.708 140.566 -16.0368 135.445 -1158.39 ENERGY: 615200 6326.0274 12294.0168 5046.3319 240.2762 -113466.8448 1120.9071 1.5313 0.0000 35148.7106 -53289.0435 307.9511 -88437.7541 -53103.3314 308.8107 -12064.0382 72.6382 455621.6679 -9.9428 -9.8663 SMD 615300 -13.1231 -11.5784 4.58477 0 0 -372.391 PRESSURE: 615300 -12047.6 -531.053 294.004 -531.053 -11559.9 449.288 273.801 457.742 -14095.1 GPRESSURE: 615300 238.55 -327.058 271.09 -512.311 461.186 256.093 -0.365655 187.362 -1570.16 PRESSAVG: 615300 606.625 -105.649 30.1609 -105.649 528.967 103.792 7.78537 110.313 -1170.38 GPRESSAVG: 615300 606.792 -111.797 29.7285 -94.435 537.15 104.17 9.50349 110.748 -1169.24 ENERGY: 615300 6318.1255 12176.3549 5071.1305 261.3883 -113482.3039 1136.4878 1.7888 0.0000 35168.3761 -53348.6520 308.1234 -88517.0281 -53158.5309 308.5397 -12567.5096 -290.1422 456162.0691 -11.5954 -8.4313 SMD 615400 -13.5376 -11.6436 4.90829 0 0 -394.939 PRESSURE: 615400 -11251.8 -439.065 55.7401 -439.065 -11841.7 415.765 29.0565 422.57 -13828.4 GPRESSURE: 615400 929.405 -99.8034 -54.4059 -427.208 289.903 268.565 -39.0784 187.061 -1453.22 PRESSAVG: 615400 694.838 -118.532 -16.7519 -118.532 499.865 31.6244 -39.99 39.6419 -1213.39 GPRESSAVG: 615400 698.533 -107.89 -13.0587 -125.444 495.521 23.3818 -45.9515 49.6372 -1219.11 ENERGY: 615400 6343.4622 12340.1949 5035.5713 249.4330 -113442.0155 1075.5284 3.3887 0.0000 35072.3065 -53322.1306 307.2817 -88394.4371 -53139.7347 307.9607 -12307.3203 -77.9713 455266.6933 -6.2280 -8.3535 SMD 615500 -13.6688 -12.294 4.96413 0 0 -398.888 PRESSURE: 615500 -11616 -157.63 35.6258 -157.63 -11832.8 -232.637 17.8642 -217.545 -13136.3 GPRESSURE: 615500 684.613 -59.3849 -130.414 -46.4053 502.266 -113.074 26.559 2.14127 -938.476 PRESSAVG: 615500 767.655 -147.565 -21.1681 -147.565 440.888 45.6092 -43.5546 58.5046 -1242.53 GPRESSAVG: 615500 769.61 -146.995 -24.993 -154.735 448.729 48.0619 -28.9183 54.4491 -1242.63 ENERGY: 615500 6416.2889 12163.3203 5082.2968 256.0909 -113660.9035 1216.8382 2.5561 0.0000 35232.1741 -53291.3382 308.6824 -88523.5123 -53109.8981 308.3100 -12195.0477 82.8010 454841.7900 -11.3284 -8.0959 SMD 615600 -13.6808 -12.6552 4.62021 0 0 -375.062 PRESSURE: 615600 -11302.3 -308.772 -65.4084 -308.772 -11715 26.946 -85.8627 38.2813 -13071.8 GPRESSURE: 615600 843.919 -281.207 -74.1463 -223.773 632.095 78.8043 -165.716 50.7493 -1121.88 PRESSAVG: 615600 719.355 -112.381 28.9108 -112.381 483.4 141.573 10.8272 156.826 -1236.25 GPRESSAVG: 615600 715.398 -123.762 26.1888 -106.898 478.008 139.349 6.00995 148.249 -1239.52 ENERGY: 615600 6335.6305 12204.1866 5066.5834 242.7088 -113934.2310 1365.4097 2.0426 0.0000 35317.7526 -53399.9168 309.4322 -88717.6694 -53212.0521 308.9939 -12029.7134 118.0429 455313.2700 -11.1656 -15.3706 SMD 615700 -13.6223 -12.6469 4.89397 0 0 -394.153 PRESSURE: 615700 -11486.1 -605.883 47.4882 -605.883 -12377.7 47.1865 31.5737 61.7793 -13526.8 GPRESSURE: 615700 617.221 -397.35 -26.3591 -367.678 190.831 39.5633 -157.674 -77.4084 -1562.25 PRESSAVG: 615700 591.15 -161.97 6.689 -161.97 506.519 35.6691 -11.5961 48.3231 -1085.67 GPRESSAVG: 615700 594.183 -155.911 16.6749 -157.471 500.98 40.1672 -13.5129 53.1987 -1079.27 ENERGY: 615700 6348.8732 12158.3345 5069.7691 239.5046 -113416.4901 1101.1635 1.3527 0.0000 35180.3289 -53317.1636 308.2282 -88497.4924 -53129.4495 309.0952 -12463.4977 -251.3992 456347.4595 3.9995 5.2970 SMD 615800 -13.6386 -12.8107 4.72267 0 0 -382.32 PRESSURE: 615800 -11102.5 -356.045 -139.208 -356.045 -11321 5.66366 -150.428 29.1013 -13028.6 GPRESSURE: 615800 936.377 -180.598 -266.169 -14.1423 814.647 76.0835 -267.514 7.19175 -853.479 PRESSAVG: 615800 746.452 -122.797 10.8428 -122.797 447.441 55.3883 0.344993 73.5439 -1207.38 GPRESSAVG: 615800 744.511 -132.038 -1.75833 -126.574 462.744 47.5404 -5.4085 80.7003 -1206.9 ENERGY: 615800 6303.0943 12201.1427 5046.0837 249.8244 -113786.2828 1471.6535 1.9291 0.0000 35300.0544 -53212.5006 309.2771 -88512.5550 -53023.4892 308.7493 -11817.4001 299.1817 455631.5860 -4.4954 0.1197 SMD 615900 -13.5326 -12.7106 4.62212 0 0 -375.403 PRESSURE: 615900 -11508.5 -391.572 91.3022 -391.572 -11558.1 87.5353 86.1779 107.69 -13270.4 GPRESSURE: 615900 627.569 -266.52 141.636 -153.512 628.727 301.767 57.687 91.1448 -985.846 PRESSAVG: 615900 724.798 -71.5167 6.07913 -71.5167 467.24 84.8745 -1.55455 105.913 -1184.64 GPRESSAVG: 615900 727.021 -69.3935 15.6482 -73.3766 461.257 98.7671 -1.61897 102.341 -1184.2 ENERGY: 615900 6379.5836 12192.5677 5040.4141 242.2459 -113133.9607 1011.7403 0.9788 0.0000 35065.8264 -53200.6039 307.2250 -88266.4303 -53008.2913 308.2228 -12112.3063 90.1499 456756.7530 2.4657 1.3594 SMD 616000 -13.5614 -12.4518 4.83923 0 0 -390.557 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 616000 -11559 -39.9826 190.928 -39.9826 -11821.8 204.679 184.292 221.523 -13641.4 GPRESSURE: 616000 737.61 -132.534 167.356 -272.675 460.696 164.454 -222.766 167.553 -1234.14 PRESSAVG: 616000 626.976 -68.3312 46.8433 -68.3312 539.96 89.8937 42.9846 107.106 -1182.9 GPRESSAVG: 616000 625.868 -66.1652 51.2891 -66.17 535.283 79.6822 47.9844 104.066 -1181.14 TIMING: 616000 CPU: 14315, 0.0234262/step Wall: 14315, 0.0234262/step, 35.0352 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 616000 6410.1071 12200.6798 5000.3504 276.8725 -113768.6800 1496.9596 1.0305 0.0000 35239.3885 -53143.2917 308.7456 -88382.6802 -52958.3316 308.4000 -12340.7494 -11.9435 455937.3773 -5.3207 -6.6633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 616000 WRITING COORDINATES TO DCD FILE AT STEP 616000 WRITING COORDINATES TO RESTART FILE AT STEP 616000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 616000 FINISHED WRITING RESTART VELOCITIES SMD 616100 -13.6678 -12.2765 4.9455 0 0 -398.011 PRESSURE: 616100 -11408.1 74.8617 477.118 74.8617 -11095.5 -74.6071 461.746 -45.3422 -13260.3 GPRESSURE: 616100 528.079 47.5841 289.202 -117.804 817.298 -23.4581 493.972 -95.4248 -1053.61 PRESSAVG: 616100 639.932 -82.1071 109.117 -82.1071 586.256 53.3327 97.1653 76.8737 -1182.51 GPRESSAVG: 616100 643.574 -77.2113 111.807 -83.6015 588.693 56.5604 88.9841 79.2844 -1191.91 ENERGY: 616100 6273.6859 12289.3006 5030.1597 258.0712 -113630.9914 1278.3140 2.3928 0.0000 35236.8300 -53262.2372 308.7232 -88499.0672 -53077.2610 309.5484 -11921.3048 97.2549 456638.4494 14.5594 13.4526 SMD 616200 -13.7702 -12.3448 4.83133 0 0 -390.148 PRESSURE: 616200 -11317.4 -214.805 -76.6996 -214.805 -12074.4 362.345 -87.8709 397.446 -13844.9 GPRESSURE: 616200 673.847 -295.674 -122.162 -266.93 146.191 268.847 125.039 395.504 -1438.8 PRESSAVG: 616200 730.517 -110.038 12.7341 -110.038 536.67 117.742 -0.00803845 149.625 -1214.77 GPRESSAVG: 616200 728.788 -106.083 -9.44389 -105.789 533.091 118.098 12.8392 143.512 -1204.08 ENERGY: 616200 6352.3972 12147.2719 5021.4817 258.3083 -113579.4492 1213.7156 3.1318 0.0000 35304.7056 -53278.4371 309.3179 -88583.1428 -53093.5616 308.7333 -12412.2308 -206.2524 456853.4819 17.4712 19.2653 LDB: ============= START OF LOAD BALANCING ============== 14364.1 LDB: ============== END OF LOAD BALANCING =============== 14364.1 SMD 616300 -13.4279 -12.4692 4.43233 0 0 -362.495 PRESSURE: 616300 -11335.4 -278.03 29.5211 -278.03 -11795.9 -160.579 20.3067 -131.017 -13406.3 GPRESSURE: 616300 717.903 -281.177 52.5987 -205.339 522.931 89.7209 71.6739 -192.74 -1304.05 PRESSAVG: 616300 698.725 -101.631 140.688 -101.631 451.917 44.7204 128.898 75.1982 -1144.84 GPRESSAVG: 616300 696.794 -106.988 151.075 -103.459 452.81 49.1417 117.742 74.2528 -1149.95 ENERGY: 616300 6252.3627 12348.1053 5053.4456 243.5054 -113625.9944 1390.4207 2.5676 0.0000 34979.8906 -53355.6965 306.4720 -88335.5871 -53171.0199 308.5497 -12179.1995 -21.0734 457319.4914 1.9334 -0.1165 LDB: ============= START OF LOAD BALANCING ============== 14366.4 LDB: TIME 14366.5 LOAD: AVG 1.53573 MAX 1.57844 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25451 LDB: TIME 14366.5 LOAD: AVG 1.53573 MAX 1.57844 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25451 LDB: ============== END OF LOAD BALANCING =============== 14366.5 SMD 616400 -13.5993 -12.4043 4.21889 0 0 -347.735 PRESSURE: 616400 -11786.6 -37.6045 -90.6063 -37.6045 -12170.5 -139.297 -93.5592 -114.85 -13229.8 GPRESSURE: 616400 550.14 -171.42 67.3757 -5.80627 416.002 101.422 -51.86 -28.6346 -1121.72 PRESSAVG: 616400 796.509 -139.637 163.848 -139.637 420.762 95.3933 158.295 122.33 -1185.35 GPRESSAVG: 616400 798.589 -145.236 163.539 -133.794 421.138 90.1482 154.845 129.095 -1189.12 ENERGY: 616400 6346.3597 12102.8631 5059.0851 269.2530 -113549.6485 1356.6379 2.3061 0.0000 34991.4410 -53421.7025 306.5732 -88413.1435 -53235.6200 307.7656 -12395.6338 -51.8584 456793.7237 10.6408 10.2031 SMD 616500 -13.7053 -12.5947 4.42568 0 0 -362.171 PRESSURE: 616500 -11324.7 265.517 78.0786 265.517 -11298.1 229.391 73.3711 246.998 -13401.5 GPRESSURE: 616500 1033.82 -96.9496 176.044 -51.9247 867.275 300.86 195.196 202.541 -999.727 PRESSAVG: 616500 758.605 -47.9604 88.8627 -47.9604 547.124 129.15 84.1158 149.766 -1212.7 GPRESSAVG: 616500 753.23 -47.0665 84.8329 -49.8346 547.941 139.144 85.3162 144.203 -1205.03 ENERGY: 616500 6371.1239 12163.6419 5033.6791 255.1489 -114048.2134 1570.0654 1.5385 0.0000 35302.2039 -53350.8118 309.2960 -88653.0157 -53168.6082 307.8156 -12008.1253 300.4553 456166.8540 31.0108 32.0487 SMD 616600 -13.654 -12.2525 4.6875 0 0 -380.432 PRESSURE: 616600 -11247.6 126.492 220.182 126.492 -11925 -84.9382 208.727 -65.4282 -13738.5 GPRESSURE: 616600 931.58 61.8596 75.5153 -49.0697 345.764 -156.269 45.4403 -85.9865 -1460.28 PRESSAVG: 616600 740.181 -127.927 28.4719 -127.927 519.586 63.1072 19.6165 81.4339 -1237.4 GPRESSAVG: 616600 742.926 -129.862 36.4272 -135.838 512.311 51.7475 26.4715 84.9053 -1243.87 ENERGY: 616600 6390.5456 12190.5102 4986.3212 275.0923 -113746.4703 1536.5576 1.6790 0.0000 35053.3850 -53312.3794 307.1160 -88365.7643 -53126.1219 308.4557 -12303.7168 -60.9798 456962.0373 7.4568 3.7884 SMD 616700 -13.0515 -11.9615 4.70498 0 0 -381.716 PRESSURE: 616700 -11264 -216.49 485.681 -216.49 -11754.4 508.912 480.372 526.688 -13513.9 GPRESSURE: 616700 709.417 -156.159 391.813 -350.738 631.579 341.248 89.359 336.476 -1536.8 PRESSAVG: 616700 697.741 -172.054 120.142 -172.054 413.059 61.5916 112.115 80.2863 -1171.12 GPRESSAVG: 616700 699.417 -160.268 115.85 -174.19 418.19 73.715 107.732 72.0046 -1164.93 ENERGY: 616700 6419.0288 12232.6956 5020.5456 265.0909 -113497.8273 1283.5403 0.8135 0.0000 34976.1763 -53299.9362 306.4395 -88276.1125 -53113.8288 307.2683 -12177.4535 -65.2668 458383.3002 -20.1067 -15.7748 SMD 616800 -12.8617 -11.7516 4.59144 0 0 -373.897 PRESSURE: 616800 -11493 150.302 369.15 150.302 -11888.3 141.798 356.809 153.629 -13484.1 GPRESSURE: 616800 553.694 -41.3701 41.1326 51.2894 219.025 -11.3987 77.9676 92.5066 -1663.09 PRESSAVG: 616800 794.722 -203.63 115.512 -203.63 459.854 42.4144 107.799 57.7933 -1179.33 GPRESSAVG: 616800 795.232 -212.161 117.519 -197.094 458.659 40.1472 109.598 68.3087 -1179.34 ENERGY: 616800 6528.4701 12202.4846 4989.0103 255.7654 -113612.7672 1332.5488 1.0354 0.0000 34961.3228 -53342.1299 306.3094 -88303.4526 -53161.6310 308.4431 -12288.4831 -296.7906 457604.4162 25.0826 24.8502 SMD 616900 -13.1904 -11.7189 5.06124 0 0 -406.607 PRESSURE: 616900 -11094.6 88.8571 -205.094 88.8571 -11301.4 416.085 -218.3 431.904 -13018.5 GPRESSURE: 616900 1156.23 0.655825 -156.329 -53.1212 920.383 151.247 -211.596 257.089 -895.549 PRESSAVG: 616900 698.371 -134.883 21.1599 -134.883 517.774 230.781 8.43858 241.636 -1261.04 GPRESSAVG: 616900 702.815 -139.295 23.5422 -138.521 524.113 222.579 16.0981 245.204 -1269.15 ENERGY: 616900 6369.4818 12255.4433 5043.0815 249.4184 -114086.0415 1597.2290 1.4669 0.0000 35182.2208 -53387.6998 308.2447 -88569.9206 -53198.5137 308.6860 -11804.8495 393.6869 456167.3801 -14.9639 -14.0728 SMD 617000 -13.3272 -11.6128 4.82284 0 0 -390.114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 617000 -11943.5 260.347 31.0429 260.347 -12369.9 569.258 16.4456 581.196 -13665.1 GPRESSURE: 617000 312.604 147.32 200.857 76.3924 -185.043 435.082 128.296 212.572 -1153.1 PRESSAVG: 617000 785.489 -173.268 -58.0681 -173.268 540.104 133.876 -72.2608 147.876 -1250 GPRESSAVG: 617000 783.248 -158.668 -65.0627 -169.527 534.613 134.465 -79.3792 136.092 -1240.47 TIMING: 617000 CPU: 14338.4, 0.023394/step Wall: 14338.4, 0.023394/step, 34.9805 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 617000 6306.2027 12213.9792 5011.0343 256.6225 -113397.6646 1044.6234 1.2420 0.0000 35126.8705 -53437.0898 307.7598 -88563.9603 -53246.5141 307.6381 -12659.5059 -341.8460 456842.9124 25.1981 25.7968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 617000 WRITING COORDINATES TO DCD FILE AT STEP 617000 WRITING COORDINATES TO RESTART FILE AT STEP 617000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 617000 FINISHED WRITING RESTART VELOCITIES SMD 617100 -13.4879 -11.9775 4.55286 0 0 -371.425 PRESSURE: 617100 -11157.8 100.833 -215.837 100.833 -11976.4 252.996 -229.575 265.381 -13580.3 GPRESSURE: 617100 1170.84 -79.7466 41.4261 96.462 589.443 217.902 -141.769 275.419 -1071.44 PRESSAVG: 617100 756.801 -105.324 -94.8616 -105.324 405.728 47.108 -111.556 56.8853 -1183.42 GPRESSAVG: 617100 756.491 -109.343 -86.389 -99.4472 409.788 44.5748 -112.738 70.2317 -1187.64 ENERGY: 617100 6391.1841 12234.1298 5016.4816 244.8628 -113800.6925 1454.8546 1.5531 0.0000 35001.2938 -53456.3328 306.6596 -88457.6266 -53273.4165 307.7834 -12238.1640 229.6151 456097.2050 -6.9649 -7.1212 SMD 617200 -14.0426 -12.0689 4.36033 0 0 -358.118 PRESSURE: 617200 -11434.8 -266.449 110.468 -266.449 -11881.3 65.4579 98.9739 80.8374 -13785.4 GPRESSURE: 617200 931.448 -108.882 148.444 -135.09 602.413 60.3778 105.152 -26.6804 -975.68 PRESSAVG: 617200 806.81 -65.0286 -76.3537 -65.0286 485.056 138.713 -87.5255 153.219 -1200.26 GPRESSAVG: 617200 802.254 -75.1119 -81.1573 -71.3765 477.589 144.347 -83.9743 139.363 -1203.1 ENERGY: 617200 6435.7477 12104.6324 5003.3330 227.5769 -113789.9367 1446.1043 1.0012 0.0000 35069.5862 -53501.9550 307.2579 -88571.5413 -53317.4406 307.9371 -12367.1469 186.0602 455522.4699 30.5365 25.5798 SMD 617300 -13.3708 -12.23 3.9197 0 0 -327.573 PRESSURE: 617300 -11676.1 69.0172 -92.9202 69.0172 -12016.4 36.6598 -103.678 50.4263 -13718.4 GPRESSURE: 617300 332.676 -84.6564 250.46 -83.7194 -24.0502 129.021 -52.4086 150.447 -1606.31 PRESSAVG: 617300 790.299 -64.8835 12.5753 -64.8835 580.115 27.8253 -1.31111 43.4154 -1236.5 GPRESSAVG: 617300 792.969 -58.8951 22.4516 -70.2163 576.202 23.9141 -13.8537 48.3283 -1242.93 ENERGY: 617300 6365.3857 12298.5270 5002.5838 265.2963 -113315.0421 987.1904 0.8921 0.0000 34873.5131 -53521.6536 305.5400 -88395.1667 -53334.9995 307.1492 -12470.3211 -432.5615 456675.0683 44.6393 42.0807 SMD 617400 -13.3547 -11.9805 4.01561 0 0 -334.306 PRESSURE: 617400 -10981.3 41.8877 29.5541 41.8877 -10910 -93.1019 21.0209 -73.8277 -13404.6 GPRESSURE: 617400 694.424 -65.0663 133.181 -11.9583 661.23 -11.6786 59.438 79.5356 -1180.06 PRESSAVG: 617400 703.903 -14.7622 -31.0004 -14.7622 527.726 79.91 -40.8272 96.5392 -1237.63 GPRESSAVG: 617400 703.388 -6.04309 -40.3665 -23.159 535.531 78.1479 -31.6828 107.498 -1237.39 ENERGY: 617400 6309.8110 12289.3886 5013.0347 254.6223 -113538.4535 1329.4578 1.1614 0.0000 34863.6347 -53477.3430 305.4535 -88340.9777 -53293.0178 306.3152 -11765.3156 58.5316 457470.4016 -2.0019 0.5101 SMD 617500 -13.7481 -12.039 4.3721 0 0 -359.144 PRESSURE: 617500 -11084.1 -286.938 121.803 -286.938 -11252.2 80.0019 102.034 90.6487 -12509.7 GPRESSURE: 617500 988.412 -121.803 38.2289 -36.2461 708.11 103.593 142.646 126.833 -518.134 PRESSAVG: 617500 659.121 -34.3565 -73.1785 -34.3565 463.816 14.0647 -88.4934 26.401 -1148.27 GPRESSAVG: 617500 658.242 -42.163 -82.881 -30.6285 468.388 20.9768 -91.6664 7.96026 -1142.96 ENERGY: 617500 6308.1029 12239.3580 4950.0288 244.2923 -113562.3545 1431.1675 1.9652 0.0000 34977.2349 -53410.2049 306.4488 -88387.4399 -53228.3160 306.8590 -11615.3068 392.7964 456890.9072 -8.4437 -5.4420 SMD 617600 -14.0867 -12.2001 4.52026 0 0 -369.507 PRESSURE: 617600 -11655.4 247.483 -336.535 247.483 -12050.3 -70.3223 -351.673 -57.8069 -13875.9 GPRESSURE: 617600 408.542 -8.72164 -422.776 167.936 23.6824 51.2829 -314.425 -9.20866 -1611.33 PRESSAVG: 617600 585.328 -186.654 -253.955 -186.654 589.942 -40.6324 -270.675 -27.7953 -1165.99 GPRESSAVG: 617600 587.301 -186.687 -240.668 -177.735 592.866 -44.0566 -271.732 -16.8251 -1168.07 ENERGY: 617600 6363.4633 12246.1960 5012.1077 244.3488 -113713.1681 1225.9479 1.8193 0.0000 35109.7499 -53509.5353 307.6098 -88619.2851 -53326.6095 307.7749 -12527.2010 -393.0364 457209.8869 3.0944 4.0315 SMD 617700 -13.9035 -12.1201 4.46082 0 0 -365.447 PRESSURE: 617700 -11619.2 235.804 -34.5526 235.804 -11593.2 -13.8135 -51.3418 6.16069 -12782.1 GPRESSURE: 617700 658.855 135.512 -102.726 135.817 589.34 -136.607 -86.1439 -59.0606 -753.26 PRESSAVG: 617700 684.172 -25.4989 -61.2101 -25.4989 474.908 107.131 -77.2521 125.459 -1208.53 GPRESSAVG: 617700 684.419 -29.4959 -72.1741 -24.0856 471.948 107.46 -61.9822 124.053 -1208.75 ENERGY: 617700 6289.1969 12125.0288 5039.4703 240.5830 -113592.5491 1193.0306 1.7028 0.0000 35217.6163 -53485.9205 308.5549 -88703.5368 -53302.2388 307.6992 -11998.1673 164.9785 456831.1285 -16.4845 -17.4617 SMD 617800 -13.6095 -11.9907 4.21028 0 0 -348.109 PRESSURE: 617800 -11907.5 -175.22 73.0027 -175.22 -11853 26.5766 55.2754 47.769 -13736.7 GPRESSURE: 617800 475.07 -47.3154 21.6243 -216.62 347.708 -140.79 -72.2973 108.783 -1257.56 PRESSAVG: 617800 756.681 28.578 -151.984 28.578 438.093 107.045 -172.254 126.265 -1127.76 GPRESSAVG: 617800 763.165 31.0694 -141.314 31.7524 429.609 112.262 -185.427 123.464 -1127.36 ENERGY: 617800 6353.6415 12210.4797 5089.5582 243.3962 -113866.7873 1505.4713 2.1581 0.0000 35047.6039 -53414.4786 307.0653 -88462.0824 -53231.5003 307.7193 -12499.0489 -144.9272 456685.2307 22.3390 21.8057 SMD 617900 -13.5732 -12.0452 4.1263 0 0 -342.344 PRESSURE: 617900 -11812.6 -66.9856 72.4514 -66.9856 -11895.9 278.709 48.4707 292.338 -13622.1 GPRESSURE: 617900 458.228 107.34 55.8371 6.411 346.806 186.116 10.9674 186.473 -1428.08 PRESSAVG: 617900 627.722 -53.4893 -93.4837 -53.4893 475.85 37.8735 -114.004 57.0574 -1196.95 GPRESSAVG: 617900 615.826 -47.3426 -94.2104 -61.3705 477.949 27.6462 -110.87 58.4475 -1186.88 ENERGY: 617900 6326.3477 12194.9122 5047.6934 248.4747 -113612.4130 1384.5879 2.7499 0.0000 35014.8316 -53392.8158 306.7782 -88407.6473 -53213.6234 307.4307 -12443.5177 -207.6833 457297.5575 -31.1273 -31.0346 SMD 618000 -13.3552 -12.1098 4.26259 0 0 -351.882 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 618000 -11905 65.0631 29.9549 65.0631 -11837.9 24.225 15.5435 31.9785 -13296.7 GPRESSURE: 618000 481.989 -42.377 -59.8352 -62.4168 577.087 60.4274 -2.57624 79.688 -1342.31 PRESSAVG: 618000 765.594 -28.0279 -67.3059 -28.0279 526.681 62.9868 -86.6896 73.4147 -1238.9 GPRESSAVG: 618000 767.062 -31.2753 -64.8678 -23.3579 524.432 64.6494 -81.7224 77.9974 -1240.52 TIMING: 618000 CPU: 14361.6, 0.0232677/step Wall: 14361.6, 0.0232677/step, 34.7852 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 618000 6324.6028 12177.3817 5053.4472 245.7653 -113676.5445 1362.8482 1.6787 0.0000 35157.9582 -53352.8625 308.0322 -88510.8207 -53164.2454 307.8551 -12346.5404 -94.4116 457148.0846 17.7903 16.9927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 618000 WRITING COORDINATES TO DCD FILE AT STEP 618000 WRITING COORDINATES TO RESTART FILE AT STEP 618000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 618000 FINISHED WRITING RESTART VELOCITIES SMD 618100 -13.5668 -12.135 4.12049 0 0 -342.079 PRESSURE: 618100 -11523.7 -66.8333 -243.425 -66.8333 -11388.7 212.154 -250.893 216.822 -14180.1 GPRESSURE: 618100 710.208 -70.4349 -204.873 -90.7128 696.557 215.579 5.53075 25.1145 -1730.86 PRESSAVG: 618100 667.683 -60.4688 -86.5899 -60.4688 452.469 92.2359 -97.8754 96.8571 -1103.86 GPRESSAVG: 618100 665.569 -73.2554 -80.2216 -60.9993 449.878 83.4997 -97.3882 90.4898 -1105.42 ENERGY: 618100 6405.4859 12248.0869 5082.1619 248.5500 -113929.9681 1514.3888 0.8152 0.0000 35025.5644 -53404.9151 306.8722 -88430.4795 -53221.6989 308.3776 -12364.1419 -108.0310 456254.0193 5.4325 3.3408 SMD 618200 -13.4303 -12.2408 4.45108 0 0 -365.118 PRESSURE: 618200 -11740.5 -77.9473 14.1651 -77.9473 -11998.2 288.837 5.71899 298.467 -13841.6 GPRESSURE: 618200 364.955 -193.358 39.0678 33.143 152.491 283.22 36.2246 325.359 -1624.27 PRESSAVG: 618200 583.293 -26.6344 30.5385 -26.6344 580.044 122.021 23.2643 127.003 -1164.14 GPRESSAVG: 618200 587.853 -19.27 22.1948 -23.5266 590.847 132.21 24.5971 130.415 -1171.8 ENERGY: 618200 6377.6035 12149.4765 5086.4622 242.5465 -113802.8787 1473.5483 0.9199 0.0000 35114.5054 -53357.8164 307.6515 -88472.3218 -53171.7012 308.0535 -12526.7784 -368.9407 457244.0679 -0.2664 2.2999 SMD 618300 -13.167 -11.8351 4.19173 0 0 -347.168 PRESSURE: 618300 -10518.7 -91.7108 183.42 -91.7108 -11225.6 68.8884 172.125 80.2457 -13429.4 GPRESSURE: 618300 1420.95 -197.33 292.287 -363.859 827.658 45.3704 -10.2564 30.7768 -1209.09 PRESSAVG: 618300 846.18 10.6772 -14.9397 10.6772 452.844 43.2525 -24.5509 51.3977 -1281.47 GPRESSAVG: 618300 834.023 5.50034 -9.86911 13.365 455.463 44.1641 -45.1239 48.615 -1277.85 ENERGY: 618300 6286.8150 12209.4917 5036.6635 249.6492 -113539.8057 1298.9360 1.0643 0.0000 35060.8886 -53396.2974 307.1817 -88457.1860 -53215.4175 307.8079 -11724.5460 346.5062 457186.1068 5.8528 3.8798 SMD 618400 -13.0992 -12.1629 4.26076 0 0 -352.034 PRESSURE: 618400 -11056.9 -84.9452 -373.609 -84.9452 -11833.5 -130.039 -390.726 -116.704 -13009.6 GPRESSURE: 618400 931.841 -81.5753 -318.664 -80.8025 464.938 -106.479 -235.175 22.0211 -679.403 PRESSAVG: 618400 681.26 -81.6422 69.9435 -81.6422 398.577 133.175 52.8216 145.686 -1178.46 GPRESSAVG: 618400 691.749 -72.8805 72.5098 -79.7923 392.353 133.53 67.9998 141.36 -1174.72 ENERGY: 618400 6256.9923 12258.2797 5033.8441 240.0427 -113839.0317 1413.9733 2.4663 0.0000 35229.1440 -53404.2893 308.6558 -88633.4333 -53218.0008 307.9644 -11966.6402 239.1252 456665.1107 -32.8739 -30.2063 SMD 618500 -13.3071 -12.6478 4.33662 0 0 -357.374 PRESSURE: 618500 -11455.6 -63.9232 219.63 -63.9232 -11670.3 336.029 210.754 353.004 -12969.5 GPRESSURE: 618500 715.567 3.28886 182.902 -129.602 526.249 358.132 234.919 89.9396 -748.937 PRESSAVG: 618500 687.916 -63.5369 39.7173 -63.5369 494.089 35.4166 23.0964 51.9963 -1230.52 GPRESSAVG: 618500 690.169 -54.5226 35.0582 -73.8386 503.678 41.0578 30.1685 42.9973 -1228.36 ENERGY: 618500 6293.2740 12244.2582 5029.2542 244.3605 -113922.7045 1543.1669 2.3183 0.0000 35161.4281 -53404.6443 308.0626 -88566.0723 -53220.4369 308.5224 -12031.7879 164.2931 456748.2300 -16.1706 -11.5061 SMD 618600 -13.7728 -12.4633 4.38258 0 0 -360.636 PRESSURE: 618600 -11438.3 -9.48318 -401.052 -9.48318 -11954.6 385.189 -410.611 395.886 -13485 GPRESSURE: 618600 762.907 -8.26848 -163.403 -183.543 607.059 179.951 -290.588 154.692 -1193.71 PRESSAVG: 618600 829.581 -117.959 7.2243 -117.959 359.024 206.712 1.06261 220.893 -1149.08 GPRESSAVG: 618600 833.322 -132.15 0.660387 -110.737 361.851 197.091 -12.2904 238.89 -1158.35 ENERGY: 618600 6262.0106 12192.4909 5034.0903 280.9609 -113621.0520 1307.2364 1.1360 0.0000 35089.5285 -53453.5984 307.4326 -88543.1270 -53268.9138 308.1451 -12292.6483 58.7503 456781.2873 13.1735 12.2742 SMD 618700 -13.2575 -12.4516 4.32517 0 0 -356.717 PRESSURE: 618700 -11669.9 -260.129 -43.109 -260.129 -12038.3 235.987 -48.4503 252.368 -13520.7 GPRESSURE: 618700 760.976 -162.12 17.9841 -121.481 500.915 2.03401 106.298 56.3318 -1132.67 PRESSAVG: 618700 657.524 -153.402 17.5194 -153.402 455.25 137.909 7.37495 152.797 -1076.92 GPRESSAVG: 618700 652.226 -142.356 15.9932 -156.67 456.611 129.873 8.65 141.518 -1076.13 ENERGY: 618700 6315.8592 12201.1403 4983.5407 260.3776 -113852.6339 1398.5915 1.1131 0.0000 35239.5743 -53452.4372 308.7472 -88692.0116 -53268.0407 307.8870 -12409.6703 43.0719 456495.1190 11.9509 10.9029 SMD 618800 -13.5671 -11.7855 4.33688 0 0 -357.6 PRESSURE: 618800 -11703.1 -444.494 154.559 -444.494 -11980.3 433.323 147.956 435.742 -13504.4 GPRESSURE: 618800 500.335 -341.857 84.7607 -300.955 415.95 164.706 70.2986 137.211 -1579.33 PRESSAVG: 618800 616.971 -198.863 -8.10346 -198.863 409.184 179.667 -15.7183 188.069 -1080.32 GPRESSAVG: 618800 609.254 -197.846 -7.69124 -203.751 401.37 187.614 -12.9827 185.335 -1080.02 ENERGY: 618800 6319.5113 12271.8359 5043.8236 223.0373 -113432.8020 1236.0130 1.6150 0.0000 34841.5293 -53495.4366 305.2598 -88336.9659 -53313.8385 307.4931 -12395.9525 -221.0147 456729.5569 -18.0557 -23.1318 SMD 618900 -13.7081 -11.128 4.33478 0 0 -357.524 PRESSURE: 618900 -11605 -309.38 351.245 -309.38 -11922 349.869 343.453 354.4 -13033.4 GPRESSURE: 618900 695.611 -128.764 340.761 -196.416 207.092 218.623 52.0448 102.038 -1021.1 PRESSAVG: 618900 720.437 -158.458 -9.81552 -158.458 466.834 185.19 -17.0384 189.451 -1094.89 GPRESSAVG: 618900 719.067 -162.749 -4.83938 -155.528 462.225 177.799 -23.1315 196.494 -1093.2 ENERGY: 618900 6267.6622 12185.4168 5069.5383 259.9127 -113678.8913 1536.3911 2.8137 0.0000 34854.9527 -53502.2039 305.3774 -88357.1566 -53320.9803 307.1667 -12186.8065 -39.4662 456609.0023 30.7922 29.3627 SMD 619000 -13.6824 -11.5686 4.57925 0 0 -374.579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 619000 -11420.2 -245.045 -68.3001 -245.045 -12071.7 53.3411 -78.0544 69.0304 -12840.7 GPRESSURE: 619000 909.325 -21.1044 -152.306 -64.9474 460.569 19.3767 -91.5709 172.128 -685.321 PRESSAVG: 619000 567.444 -153.349 14.1312 -153.349 428.84 73.1551 9.20954 84.821 -994.526 GPRESSAVG: 619000 575.775 -155.301 10.9439 -154.116 429.847 81.3531 3.76784 83.7948 -991.449 TIMING: 619000 CPU: 14385, 0.0233485/step Wall: 14385, 0.0233485/step, 34.8995 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 619000 6420.6210 12362.3049 5079.3172 249.1199 -114022.7129 1509.3623 2.8973 0.0000 34871.7220 -53527.3685 305.5243 -88399.0905 -53352.5484 307.0989 -12110.8568 228.1912 456056.2915 0.5860 4.7240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 619000 WRITING COORDINATES TO DCD FILE AT STEP 619000 WRITING COORDINATES TO RESTART FILE AT STEP 619000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 619000 FINISHED WRITING RESTART VELOCITIES SMD 619100 -13.5037 -12.1248 4.22346 0 0 -349.928 PRESSURE: 619100 -11757.7 -185.289 23.184 -185.289 -12041.1 311.957 12.7559 319.647 -12759.7 GPRESSURE: 619100 295.842 14.8611 -40.4677 -133.23 319.156 135.753 111.953 -53.956 -879.703 PRESSAVG: 619100 702.513 -145.471 -29.8498 -145.471 376.158 74.7419 -43.2183 86.0934 -1008.75 GPRESSAVG: 619100 695.303 -137.324 -33.4784 -148.547 377.198 71.0305 -31.4551 81.5288 -1012.93 ENERGY: 619100 6333.6297 12383.0228 5084.6604 248.0957 -113731.3480 1278.4995 1.6933 0.0000 34926.4890 -53475.2575 306.0042 -88401.7465 -53293.7218 308.4271 -12186.1511 -88.2347 456247.5071 23.3073 19.8564 SMD 619200 -13.5022 -11.9947 4.33381 0 0 -357.665 PRESSURE: 619200 -11175.4 239.021 76.4411 239.021 -11873.4 179.016 73.1572 182.536 -13229.6 GPRESSURE: 619200 759.925 -101.139 -60.8633 74.6641 537.371 183.909 17.1763 121.613 -1179.96 PRESSAVG: 619200 665.914 -53.0476 -7.03489 -53.0476 344.708 115.742 -12.5471 121.007 -972.361 GPRESSAVG: 619200 676.086 -57.8337 -5.34012 -55.1026 339.715 121.37 -17.7359 120.727 -969.241 ENERGY: 619200 6266.4538 12331.8987 5007.7189 254.3000 -113502.5108 1305.5397 1.6521 0.0000 34931.1537 -53403.7939 306.0450 -88334.9476 -53224.0426 307.5773 -12092.8318 39.1121 457481.1659 12.7536 15.5200 SMD 619300 -13.6412 -11.6075 4.44487 0 0 -365.451 PRESSURE: 619300 -11538.1 -78.4676 181.08 -78.4676 -11848.3 137.719 172.802 151.404 -13343.2 GPRESSURE: 619300 737.795 -17.5021 -14.0337 -95.1861 506.982 57.117 183.978 55.9641 -1515.92 PRESSAVG: 619300 712.885 -30.1146 34.8702 -30.1146 317.069 -22.548 29.5591 -12.1471 -946.483 GPRESSAVG: 619300 707.984 -36.6223 38.8713 -20.2233 321.175 -26.2341 36.1423 -0.0610177 -946.848 ENERGY: 619300 6307.9839 12332.4030 5060.3952 252.2515 -113670.9613 1306.4667 3.8169 0.0000 34989.9902 -53417.6539 306.5605 -88407.6440 -53239.7561 307.9838 -12243.1959 -90.3816 457431.9298 27.8239 27.4369 SMD 619400 -13.4695 -11.9815 4.48797 0 0 -368.515 PRESSURE: 619400 -11702.9 -83.8881 -54.2928 -83.8881 -12123.2 225.789 -65.2774 243.594 -12972.2 GPRESSURE: 619400 426.427 -111.961 32.3289 -46.2005 298.909 -28.7304 79.7268 110.868 -1056.54 PRESSAVG: 619400 733.213 -19.0182 109.886 -19.0182 376.068 -53.0795 97.0949 -33.8686 -1068.67 GPRESSAVG: 619400 729.307 -8.94043 109.404 -16.7239 372.499 -45.5592 97.1122 -43.7647 -1073.92 ENERGY: 619400 6324.7054 12199.6792 5046.7123 240.7664 -113652.1373 1362.9482 2.9170 0.0000 35102.4939 -53371.9148 307.5462 -88474.4087 -53186.7855 307.6312 -12266.0913 -110.4012 456862.2032 13.5381 9.2957 SMD 619500 -13.109 -12.0268 4.45503 0 0 -366.295 PRESSURE: 619500 -11490.9 -198.176 -99.4683 -198.176 -12108.6 109.463 -114.537 123.748 -12767.4 GPRESSURE: 619500 440.191 -15.2594 -27.3933 -85.3335 197.948 -80.8121 -193.656 85.3493 -869.667 PRESSAVG: 619500 689.372 -63.961 168.786 -63.961 276.768 -25.8947 155.014 -10.6596 -1026.23 GPRESSAVG: 619500 681.167 -71.5837 173.356 -69.0254 288.986 -33.8356 152.043 -7.78863 -1020.3 ENERGY: 619500 6272.4883 12330.9084 5034.9716 259.0178 -113568.5325 1279.3376 2.6901 0.0000 35144.8748 -53244.2439 307.9175 -88389.1187 -53061.2805 308.4405 -12122.3060 -77.1763 456345.4142 -20.0312 -16.7151 SMD 619600 -13.5266 -12.0262 4.60419 0 0 -376.728 PRESSURE: 619600 -10629.9 -273.94 -118.323 -273.94 -11714 -33.5693 -128.817 -11.5485 -12438.9 GPRESSURE: 619600 1418.37 -241.929 -99.9858 -221.637 674.871 6.28657 98.7733 -2.65768 -540.081 PRESSAVG: 619600 696.319 -189.406 105.656 -189.406 379.979 81.0362 90.1707 97.2795 -1029.48 GPRESSAVG: 619600 702.112 -192.619 99.2618 -176.377 371.725 79.4379 96.2707 101.25 -1022.17 ENERGY: 619600 6318.2707 12287.0296 5033.9298 246.8077 -113791.8079 1438.1799 2.7625 0.0000 35244.7456 -53220.0821 308.7925 -88464.8277 -53037.8672 308.2899 -11594.2833 517.7201 455574.5234 15.6068 17.2220 SMD 619700 -13.9663 -11.9793 4.70883 0 0 -384.068 PRESSURE: 619700 -11575 259.161 59.3189 259.161 -12064.7 330.232 59.906 353.052 -12754.9 GPRESSURE: 619700 440.148 17.362 8.5388 -227.264 309.334 322.948 236.749 201.518 -943.324 PRESSAVG: 619700 617.003 -189.364 107.818 -189.364 512.72 91.8995 104.509 115.705 -1078.64 GPRESSAVG: 619700 620.238 -175.962 105.491 -203.716 507.3 98.7423 100.583 105.896 -1084.92 ENERGY: 619700 6293.7413 12149.4847 5089.5683 266.3014 -113442.4199 1254.2315 2.1881 0.0000 35133.5540 -53253.3508 307.8183 -88386.9047 -53073.9407 308.4364 -12131.5275 -64.6139 457098.0686 17.0264 14.2062 SMD 619800 -13.5953 -12.1349 4.61431 0 0 -377.57 PRESSURE: 619800 -11786.8 123.426 -137.512 123.426 -12364 387.746 -139.463 410.552 -13340.8 GPRESSURE: 619800 422.649 41.4438 -36.3404 -109.029 142.586 371.791 83.883 515.49 -1319.5 PRESSAVG: 619800 632.253 -134.821 37.782 -134.821 455.243 120.956 36.1345 144.634 -1110.6 GPRESSAVG: 619800 638.931 -156.511 45.1958 -135.215 463.985 107.943 28.2257 150.903 -1111.61 ENERGY: 619800 6259.7888 12292.2110 5045.4375 243.5005 -113786.1522 1436.8359 1.3159 0.0000 35212.5468 -53294.5157 308.5104 -88507.0625 -53103.7052 308.4855 -12497.1958 -251.4231 456882.9318 -7.7009 -2.8988 SMD 619900 -13.2607 -12.3149 4.44566 0 0 -365.923 PRESSURE: 619900 -11411.9 84.5314 226.617 84.5314 -11455.4 143.099 221.887 162.703 -13239.3 GPRESSURE: 619900 920.155 -59.4108 44.6272 16.7765 862.408 92.5274 -58.1852 194.49 -1085.9 PRESSAVG: 619900 666.229 -49.7459 31.0383 -49.7459 470.028 125.286 27.2454 146.933 -1104.42 GPRESSAVG: 619900 664.082 -28.8279 27.2407 -41.1631 470.037 132.419 29.3358 154.157 -1105.58 ENERGY: 619900 6292.9124 12291.1540 5117.2424 260.1862 -113457.0516 1205.7458 0.7501 0.0000 35088.5759 -53200.4848 307.4243 -88289.0607 -53009.1715 308.3372 -12035.5270 232.2201 456489.6481 10.6124 9.5142 SMDTITLE: TS CURRENT_POSITION FORCE SMD 620000 -13.3505 -12.5191 4.38816 0 0 -361.996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 620000 -11490.4 64.0392 418.624 64.0392 -12312 365.295 409.238 386.619 -13222.1 GPRESSURE: 620000 781.873 -140.276 -66.9955 12.4313 381.95 254.152 -33.151 278.75 -1024.01 PRESSAVG: 620000 737.228 -47.2528 67.5399 -47.2528 467.981 180.584 61.0194 201.12 -1182.11 GPRESSAVG: 620000 732.219 -57.4964 70.3 -46.2914 467.862 172.237 59.5588 200.025 -1181.46 TIMING: 620000 CPU: 14408.3, 0.0232729/step Wall: 14408.3, 0.0232729/step, 34.7801 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620000 6374.9729 12270.4384 5010.8005 271.8791 -113747.1312 1537.6767 1.2179 0.0000 35170.1543 -53109.9915 308.1390 -88280.1458 -52927.8938 308.6403 -12341.4991 46.6053 456267.9396 7.6993 6.2069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 620000 WRITING COORDINATES TO DCD FILE AT STEP 620000 WRITING COORDINATES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART VELOCITIES SMD 620100 -14.1497 -12.5701 4.70534 0 0 -384.103 PRESSURE: 620100 -11775.6 -5.41982 404.232 -5.41982 -11845.6 127.985 393.14 149.738 -13188.1 GPRESSURE: 620100 528.562 -9.22402 262.933 8.43536 585.163 -44.6219 210.52 51.2922 -988.043 PRESSAVG: 620100 688.046 8.4142 203.671 8.4142 440.698 222.043 189.08 239.922 -1054.29 GPRESSAVG: 620100 685.567 11.4186 202.441 2.47917 442.356 233.763 193.223 218.83 -1060.26 ENERGY: 620100 6250.0692 12235.4594 5073.5614 268.1975 -113608.2024 1512.3349 1.1101 0.0000 35213.9001 -53053.5697 308.5223 -88267.4699 -52868.8007 309.3159 -12269.7647 41.8941 456992.9787 24.8190 22.5550 SMD 620200 -14.0491 -12.6137 4.50504 0 0 -370.256 PRESSURE: 620200 -11393.7 -92.7981 -158.486 -92.7981 -11830.2 247.476 -161.602 261.102 -12840.3 GPRESSURE: 620200 705.554 -90.0357 -78.4819 -57.3897 304.53 30.4998 -47.6686 160.611 -970.136 PRESSAVG: 620200 575.542 -39.9646 148.361 -39.9646 456.341 139.141 144.7 155.73 -1017.05 GPRESSAVG: 620200 583.835 -37.3789 156.993 -42.8722 444.549 136.868 150.873 165.548 -1024.38 ENERGY: 620200 6348.9817 12324.7679 5000.5748 252.7490 -113371.0138 1298.7754 0.4964 0.0000 35110.1238 -53034.5448 307.6131 -88144.6686 -52853.5635 308.3102 -12021.4281 13.3162 456709.7401 4.9448 1.3334 LDB: ============= START OF LOAD BALANCING ============== 14457.3 LDB: ============== END OF LOAD BALANCING =============== 14457.3 SMD 620300 -13.7484 -12.4725 4.46595 0 0 -367.61 PRESSURE: 620300 -10976.6 37.5958 -126.846 37.5958 -12301.7 236.775 -129.389 248.505 -13116.7 GPRESSURE: 620300 931.902 8.45233 -170.679 -161.725 211.666 -48.8179 -230.86 297.332 -1057.75 PRESSAVG: 620300 649.065 -15.7235 79.2331 -15.7235 330.952 195.182 75.8513 208.003 -1007.6 GPRESSAVG: 620300 646.804 -14.6548 73.6629 -18.7806 337.049 186.646 61.8786 208.643 -1007.03 ENERGY: 620300 6264.5203 12289.8486 5050.5386 234.4609 -113477.2357 1337.5928 1.0166 0.0000 35284.8748 -53014.3830 309.1441 -88299.2578 -52827.8963 308.7574 -12131.6939 28.6062 456545.6884 -9.1929 -7.7267 LDB: ============= START OF LOAD BALANCING ============== 14459.7 LDB: TIME 14459.7 LOAD: AVG 1.54098 MAX 1.60202 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25674 LDB: TIME 14459.7 LOAD: AVG 1.54098 MAX 1.60202 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25674 LDB: ============== END OF LOAD BALANCING =============== 14459.7 SMD 620400 -13.3011 -11.7686 4.69198 0 0 -383.384 PRESSURE: 620400 -11147.4 163.009 150.889 163.009 -11693.2 155.587 143.666 168.605 -12924.5 GPRESSURE: 620400 538.305 84.9866 138.142 -99.9758 430.022 -34.5017 29.2804 28.5294 -951.494 PRESSAVG: 620400 698.283 -25.9975 29.5035 -25.9975 369.818 101.941 26.7436 111.329 -1130.26 GPRESSAVG: 620400 700.037 -32.387 21.9595 -29.9121 374.111 107.115 34.8719 122.568 -1122.94 ENERGY: 620400 6282.7437 12232.3597 4996.1744 253.4308 -113296.7106 1211.0821 0.8034 0.0000 35291.6758 -53028.4407 309.2037 -88320.1165 -52840.4098 308.8136 -11921.7242 5.6110 457000.2328 -20.7192 -16.2651 SMD 620500 -13.2458 -11.7294 4.49199 0 0 -369.558 PRESSURE: 620500 -11727.1 -10.6735 177.63 -10.6735 -11706.7 220.669 176.918 230.836 -13501.4 GPRESSURE: 620500 369.547 165.306 -103.194 -20.7271 522.547 78.1889 68.9549 138.978 -1381.05 PRESSAVG: 620500 534.219 -49.5126 71.7288 -49.5126 497.837 51.8375 68.1803 62.3677 -1009.11 GPRESSAVG: 620500 537.358 -55.1743 76.7404 -44.7325 490.667 49.5532 73.5766 53.7297 -1009.9 ENERGY: 620500 6375.1045 12371.4622 4976.5162 241.3151 -113456.9944 1323.8801 0.4980 0.0000 35119.9734 -53048.2449 307.6994 -88168.2184 -52859.5753 308.8185 -12311.7680 -162.9851 456195.9861 7.6481 6.0424 SMD 620600 -13.7406 -12.2456 4.28275 0 0 -355.09 PRESSURE: 620600 -11482.3 -38.1782 -197.035 -38.1782 -11308 347.048 -200.697 349.671 -12765.2 GPRESSURE: 620600 846.725 -321.873 18.1052 -160.219 961.277 181.1 -291.818 180.332 -636.51 PRESSAVG: 620600 622.359 -49.8695 -18.6912 -49.8695 477.255 129.722 -22.6853 138.513 -1051.88 GPRESSAVG: 620600 624.006 -40.6639 -12.4246 -58.3095 478.691 137.416 -30.1711 130.272 -1052.49 ENERGY: 620600 6363.4703 12206.6927 5069.1898 244.7881 -113397.7644 1431.3342 0.7529 0.0000 35019.2113 -53062.3250 306.8165 -88081.5364 -52879.3669 309.5077 -11851.8509 390.4971 456818.7745 15.9125 16.7354 SMD 620700 -13.9332 -11.95 4.51002 0 0 -370.949 PRESSURE: 620700 -11432.3 72.5819 -59.5868 72.5819 -11640.8 135.257 -57.5057 131.281 -13378.2 GPRESSURE: 620700 379.331 47.7959 117.858 75.4539 346.869 165.436 163.976 85.1753 -1405.6 PRESSAVG: 620700 650.353 -61.6683 -36.6989 -61.6683 478.225 93.4575 -34.5443 93.501 -1115.6 GPRESSAVG: 620700 643.656 -64.8379 -31.6797 -48.3814 480.68 83.4271 -27.5247 106.964 -1113.9 ENERGY: 620700 6360.4227 12268.7617 5063.5655 240.1675 -113359.1731 1111.7658 0.4821 0.0000 35316.0970 -52997.9108 309.4177 -88314.0078 -52811.8105 308.5919 -12150.4421 -226.4666 458021.8657 4.3262 3.4786 SMD 620800 -13.4469 -12.0238 4.73918 0 0 -386.941 PRESSURE: 620800 -10948 -110.223 61.5336 -110.223 -11436 -82.9807 67.7161 -96.7741 -12908.6 GPRESSURE: 620800 1177.64 -120.556 168.9 -165.959 628.575 2.53369 224.937 -33.7736 -869.684 PRESSAVG: 620800 750.227 49.8352 10.2542 49.8352 454.809 -17.9058 16.488 -25.183 -1199.31 GPRESSAVG: 620800 753.944 42.2459 -2.19134 54.0965 459.188 -12.3076 15.1503 -26.6749 -1196.4 ENERGY: 620800 6270.2906 12096.7923 5062.7369 256.3809 -113557.0732 1491.0524 1.5565 0.0000 35306.4616 -53071.8020 309.3333 -88378.2637 -52883.5560 309.5024 -11764.2031 312.1782 456697.8887 1.9082 5.5785 SMD 620900 -13.1439 -12.0697 4.47759 0 0 -368.836 PRESSURE: 620900 -11824.3 -56.5595 -285.126 -56.5595 -12181.4 -395.468 -286.5 -409.196 -13815.8 GPRESSURE: 620900 418.921 -72.549 -219.053 -267.909 193.983 -235.629 -283.462 -187.54 -1611.64 PRESSAVG: 620900 819.488 -70.1313 -119.136 -70.1313 437.246 9.37886 -116.345 -5.67273 -1157.36 GPRESSAVG: 620900 819.101 -66.067 -118.847 -70.0813 438.359 9.28567 -131.012 -3.03378 -1163.64 ENERGY: 620900 6332.4409 12263.6970 5077.8197 255.4236 -113415.0485 1288.9970 2.0353 0.0000 35088.8974 -53105.7376 307.4271 -88194.6350 -52922.2135 308.9267 -12607.1423 -332.9130 457513.0537 33.1242 31.2720 SMD 621000 -13.1819 -12.2247 4.12865 0 0 -344.661 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 621000 -11019.2 -28.7664 82.799 -28.7664 -11395.8 -11.3582 71.9139 -3.86088 -12916.8 GPRESSURE: 621000 1089.15 -177.135 1.31175 -164.343 818.962 -18.6953 149.818 -21.4939 -921.661 PRESSAVG: 621000 723.469 -89.8836 -14.7332 -89.8836 541.712 -132.394 -21.5595 -136.099 -1222.65 GPRESSAVG: 621000 718.637 -79.8751 -16.1734 -88.104 532.156 -131.694 -10.8766 -144.23 -1211.97 TIMING: 621000 CPU: 14431.5, 0.0232226/step Wall: 14431.5, 0.0232226/step, 34.6984 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 621000 6309.8067 12107.9136 5012.6285 238.6330 -113619.8555 1535.2935 0.9671 0.0000 35251.3345 -53163.2786 308.8503 -88414.6131 -52977.7172 309.4372 -11777.2464 328.8158 456836.7301 14.1756 12.9410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 621000 WRITING COORDINATES TO DCD FILE AT STEP 621000 WRITING COORDINATES TO RESTART FILE AT STEP 621000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 621000 FINISHED WRITING RESTART VELOCITIES SMD 621100 -13.7928 -12.28 4.13544 0 0 -345.202 PRESSURE: 621100 -11388.4 -165.707 87.6586 -165.707 -11640.4 205.356 73.7724 213.977 -13159.5 GPRESSURE: 621100 740.36 -193.077 -71.6893 -26.1171 717.186 91.1867 235.578 112.339 -1008.94 PRESSAVG: 621100 678.776 -57.7888 -85.1 -57.7888 423.649 52.341 -98.9719 61.9969 -1117.58 GPRESSAVG: 621100 684.152 -57.8 -73.2186 -62.0241 427.347 48.5398 -106.46 62.7451 -1125.65 ENERGY: 621100 6304.8919 12307.9054 5046.0358 257.7273 -113606.5195 1396.2428 1.0619 0.0000 35189.4742 -53103.1802 308.3083 -88292.6544 -52915.0122 308.7564 -12062.7483 149.5343 456506.6307 -5.0502 -4.7179 SMD 621200 -13.771 -12.3655 4.20982 0 0 -350.44 PRESSURE: 621200 -11882.7 13.1526 -373.624 13.1526 -12086.2 531.333 -387.023 536.875 -13391.3 GPRESSURE: 621200 617.002 -276.576 -183.749 -14.0426 262.733 275.244 -231.422 338.185 -1155.23 PRESSAVG: 621200 621.198 -72.1945 -13.8029 -72.1945 586.311 60.0705 -25.0416 68.5439 -1204.62 GPRESSAVG: 621200 614.735 -75.0101 -27.3146 -82.1664 582.471 56.7889 -9.42206 71.4078 -1199.47 ENERGY: 621200 6347.6616 12276.6912 5019.0492 256.4723 -113718.6199 1576.2954 1.0227 0.0000 35053.8054 -53187.6219 307.1196 -88241.4273 -53004.5754 308.6637 -12453.4137 -91.8315 456686.5760 0.9634 -0.7537 SMD 621300 -13.7165 -12.5748 4.66498 0 0 -382.133 PRESSURE: 621300 -11517.3 -195.772 102.195 -195.772 -11094.3 304.397 89.7875 315.221 -13617.1 GPRESSURE: 621300 560.029 -98.7532 211.863 88.1888 892.592 -7.22342 218.406 245.635 -1471.11 PRESSAVG: 621300 657.792 -132.851 -99.7362 -132.851 462.192 -19.435 -111.896 -9.47542 -1164.34 GPRESSAVG: 621300 666.69 -129.983 -95.1402 -129.608 453.589 -22.3573 -113.927 -13.652 -1166.05 ENERGY: 621300 6377.5045 12251.5118 4971.2867 243.8955 -113702.6868 1542.0104 1.8823 0.0000 35152.5228 -53162.0730 307.9845 -88314.5958 -52979.1651 309.2416 -12076.2109 -6.1611 457520.1828 -14.7858 -15.2558 SMD 621400 -13.8713 -12.3349 4.55627 0 0 -374.649 PRESSURE: 621400 -11026.8 -293.855 -166.995 -293.855 -11552.8 75.4306 -177.718 80.1191 -13483.6 GPRESSURE: 621400 765.672 -203.599 39.5871 -104.122 502.206 67.2821 62.1123 255.227 -1212.88 PRESSAVG: 621400 707.099 -54.2237 -2.9575 -54.2237 505.018 70.0511 -15.6431 74.2485 -1106.58 GPRESSAVG: 621400 701.476 -54.2949 -6.04376 -69.8345 511.393 64.955 -20.1778 77.3843 -1111.71 ENERGY: 621400 6341.0738 12384.2039 5002.7049 239.6783 -113783.3821 1400.5518 1.8839 0.0000 35286.2358 -53127.0497 309.1561 -88413.2855 -52942.4013 309.1936 -12021.1002 18.3312 456857.8829 35.1786 33.7198 SMD 621500 -13.4422 -12.5041 4.5658 0 0 -375.381 PRESSURE: 621500 -11350.1 -313.154 -435.482 -313.154 -11694.4 -27.3937 -448.71 -22.7664 -13668.8 GPRESSURE: 621500 583.624 -301.419 -120.067 -245.03 557.353 131.203 -191.587 -134.084 -1366.13 PRESSAVG: 621500 655.637 -159.524 35.4465 -159.524 370.268 66.844 28.0706 69.4949 -1068.03 GPRESSAVG: 621500 664.096 -167.177 46.9162 -142.104 380.718 78.3713 29.8438 72.8827 -1068.95 ENERGY: 621500 6394.2218 12272.2924 4983.1398 238.0764 -113650.5762 1285.3317 1.6273 0.0000 35422.0338 -53053.8531 310.3458 -88475.8869 -52870.2943 309.1533 -12237.7806 -75.0508 457010.7568 -14.0418 -8.0447 SMD 621600 -13.5963 -11.8224 4.40334 0 0 -364.163 PRESSURE: 621600 -11780.5 -15.5597 -395.407 -15.5597 -12265.8 -275.188 -406.615 -271.076 -13521 GPRESSURE: 621600 121.586 -103.847 -186.816 61.3904 -149.939 65.9807 25.9902 -211.244 -1477.13 PRESSAVG: 621600 754.275 -101.266 -87.1154 -101.266 499.518 -35.4385 -100.443 -28.3322 -1181.39 GPRESSAVG: 621600 744.635 -101.035 -91.7598 -100.347 500.737 -29.3623 -105.013 -33.9558 -1176.92 ENERGY: 621600 6394.7682 12285.6619 5047.1663 252.3122 -113327.3715 905.9390 0.9397 0.0000 35249.6724 -53190.9118 308.8357 -88440.5842 -53003.2768 309.5574 -12522.4501 -501.8290 456134.1769 24.1345 22.8168 SMD 621700 -13.6484 -12.0753 4.41263 0 0 -364.878 PRESSURE: 621700 -11465.3 154.268 -566.472 154.268 -12019.5 -139.594 -578.622 -130.066 -13424 GPRESSURE: 621700 848.947 5.48782 -227.761 89.1425 223.548 -146.356 -212.142 -176.576 -1078.03 PRESSAVG: 621700 729.22 -37.2187 34.8969 -37.2187 469.187 25.9014 22.2054 34.8029 -1117.15 GPRESSAVG: 621700 731.032 -32.881 28.0291 -46.4221 467.446 24.4509 27.9828 38.4217 -1112.65 ENERGY: 621700 6416.0178 12100.8227 5077.8527 256.0004 -113527.5625 1153.3201 1.0378 0.0000 35315.2168 -53207.2941 309.4100 -88522.5109 -53025.1381 309.1491 -12302.9236 -1.8460 455154.1751 27.0860 28.6100 SMD 621800 -13.1953 -11.9151 4.09789 0 0 -343.08 PRESSURE: 621800 -11834.2 -389.342 -603.062 -389.342 -11963.5 96.0595 -615.377 97.0672 -13363.7 GPRESSURE: 621800 547.006 -280.668 -99.5118 -234.624 260.401 173.666 -233.541 124.886 -1234.98 PRESSAVG: 621800 746.251 -53.0692 -104.018 -53.0692 420.893 20.5869 -119.409 24.6836 -1168.62 GPRESSAVG: 621800 757.29 -50.0538 -95.7559 -48.8806 416.152 12.2941 -119.676 21.434 -1171.94 ENERGY: 621800 6356.1570 12221.8500 5005.0643 245.5651 -113615.9896 1249.0979 1.5555 0.0000 35311.6009 -53225.0989 309.3783 -88536.6998 -53033.4049 309.6196 -12387.1368 -142.5232 455393.2121 -0.4926 0.5023 SMD 621900 -13.1789 -11.9726 4.38739 0 0 -363.263 PRESSURE: 621900 -11916.8 -47.023 -332.097 -47.023 -12130.8 -331.18 -341.179 -326.755 -13407.6 GPRESSURE: 621900 275.553 -122.974 -179.836 -50.4561 315.025 -228.075 -275.767 -67.8255 -1329.08 PRESSAVG: 621900 640.107 -129.168 -79.8361 -129.168 455.681 -64.2083 -89.2354 -62.4865 -1032.43 GPRESSAVG: 621900 629.461 -142.873 -81.022 -126.673 461.978 -60.8836 -93.3045 -66.4044 -1039.05 ENERGY: 621900 6313.1129 12197.7569 5053.2887 243.0850 -113089.6656 969.9869 1.7436 0.0000 35108.8576 -53201.8342 307.6020 -88310.6917 -53012.8567 308.5216 -12485.0786 -246.1681 456761.0667 21.1189 17.4631 SMD 622000 -13.5426 -11.7165 4.6576 0 0 -382.107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 622000 -11350.1 105.165 -20.0616 105.165 -11938.1 -238.966 -34.6232 -233.112 -13375.7 GPRESSURE: 622000 745.387 -35.1151 -5.08107 0.982244 390.655 -163.997 24.5342 13.4891 -1094.05 PRESSAVG: 622000 579.971 -128.487 -121.253 -128.487 341.61 -97.3221 -133.477 -90.474 -897.21 GPRESSAVG: 622000 581.464 -127.791 -127.807 -131.803 344.841 -101.661 -130.265 -83.1538 -898.338 TIMING: 622000 CPU: 14454.7, 0.0232336/step Wall: 14454.7, 0.0232336/step, 34.7085 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 622000 6451.9305 12132.2315 5046.1946 239.3602 -113399.5347 1236.4845 1.7769 0.0000 35201.4083 -53090.1483 308.4128 -88291.5565 -52909.3676 308.7948 -12221.2996 13.9981 456190.9421 8.1236 9.3219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 622000 WRITING COORDINATES TO DCD FILE AT STEP 622000 WRITING COORDINATES TO RESTART FILE AT STEP 622000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 622000 FINISHED WRITING RESTART VELOCITIES SMD 622100 -13.3578 -12.465 4.83245 0 0 -394.325 PRESSURE: 622100 -11715.6 264.967 -18.925 264.967 -11933.6 -122.567 -36.2387 -122.153 -12796.8 GPRESSURE: 622100 574.3 68.0499 -92.9608 44.9362 419.726 -212.284 28.1092 -44.168 -756.691 PRESSAVG: 622100 593.226 -33.143 -69.1374 -33.143 345.153 23.5256 -83.5788 23.4428 -963.677 GPRESSAVG: 622100 595.331 -32.8038 -75.2583 -28.1321 340.42 30.5018 -86.6103 34.6538 -956.422 ENERGY: 622100 6422.8590 12196.0057 5050.6908 252.2244 -113518.8027 1229.1503 1.7190 0.0000 35225.5499 -53140.6035 308.6244 -88366.1534 -52948.8124 308.7409 -12148.6582 79.1117 456263.0613 -8.4323 -6.8906 SMD 622200 -13.7851 -12.7503 4.45748 0 0 -368.341 PRESSURE: 622200 -11104.9 265.845 -207.091 265.845 -11647.1 -113.121 -218.805 -115.556 -12783.3 GPRESSURE: 622200 1021.48 -51.9778 -30.5715 -4.05687 618.05 0.887369 -166.282 66.9465 -825.717 PRESSAVG: 622200 610.518 -43.0641 -121.047 -43.0641 351.845 -9.69591 -133.19 -11.0855 -957.975 GPRESSAVG: 622200 614.966 -44.8684 -107.026 -49.4056 350.247 -10.5329 -123.953 -20.2917 -961.125 ENERGY: 622200 6453.0416 12203.9776 5001.2215 225.4567 -113703.2039 1467.4397 1.1848 0.0000 35250.6675 -53100.2147 308.8444 -88350.8822 -52918.5229 308.7461 -11845.1053 271.2705 455777.0283 1.4626 1.3624 SMD 622300 -13.824 -12.8563 4.31123 0 0 -358.25 PRESSURE: 622300 -11926.7 53.3017 -77.7658 53.3017 -12612.8 -142.934 -98.8402 -144.499 -13162.2 GPRESSURE: 622300 250.454 7.56098 -28.4586 1.01301 151.043 -18.6484 -48.0491 37.7317 -1291.36 PRESSAVG: 622300 669.41 55.7024 -91.8424 55.7024 372.181 -9.61014 -108.409 -10.3373 -1022.89 GPRESSAVG: 622300 661.132 60.6495 -105.728 52.444 382.869 -11.7586 -109.415 -5.73789 -1023.93 ENERGY: 622300 6493.0238 12190.1156 5010.9776 250.3489 -113561.7126 1203.1149 1.6495 0.0000 35289.1474 -53123.3348 309.1816 -88412.4822 -52942.3975 309.3770 -12567.2633 -296.6209 455587.3535 6.2353 6.6917 SMD 622400 -13.5818 -12.7745 4.24287 0 0 -353.569 PRESSURE: 622400 -11746.5 -32.8832 -607.653 -32.8832 -12267.2 126.754 -630.06 125.775 -12599.2 GPRESSURE: 622400 742.733 -156.986 -366.195 -181.035 186.836 242.25 -354.906 98.8387 -646.431 PRESSAVG: 622400 668.083 22.7946 -49.7165 22.7946 241.699 61.4702 -74.4077 62.9325 -856.851 GPRESSAVG: 622400 676.526 23.0974 -40.4592 33.3381 230.449 59.425 -86.732 59.5654 -855.251 ENERGY: 622400 6471.6887 12277.5080 5025.4692 230.4163 -113783.4351 1369.2529 2.0582 0.0000 35351.3061 -53055.7358 309.7262 -88407.0419 -52873.5088 309.5767 -12204.2679 94.3792 455679.9946 17.6434 17.2412 SMD 622500 -13.9068 -12.7227 4.30395 0 0 -357.883 PRESSURE: 622500 -11142.2 -169.874 -219.51 -169.874 -12054.5 -144.733 -235.591 -138.707 -12714.3 GPRESSURE: 622500 1087.88 -178.524 -39.5611 -90.5915 538.223 -191.143 41.6857 -279.072 -595.648 PRESSAVG: 622500 598.916 -1.80307 -101.578 -1.80307 272.327 20.6744 -119.043 23.6371 -897.456 GPRESSAVG: 622500 590.744 4.38049 -105.142 -6.15429 270.387 27.1177 -106.388 22.7991 -898.773 ENERGY: 622500 6446.1302 12082.0629 5003.3069 255.5876 -113620.9169 1450.3692 1.2165 0.0000 35208.4726 -53173.7710 308.4747 -88382.2436 -52986.8075 309.0539 -11970.3401 343.4844 456698.5115 -8.7377 -12.5475 SMD 622600 -14.0168 -12.694 4.57718 0 0 -376.936 PRESSURE: 622600 -11498.5 39.0798 -532.148 39.0798 -11802.2 -12.5098 -537.79 -16.4218 -12968.1 GPRESSURE: 622600 860.787 184.899 -243.663 149.443 434.451 31.7122 -328.299 42.7531 -950.405 PRESSAVG: 622600 611.204 27.7845 -137.672 27.7845 399.919 12.9291 -147.006 17.9463 -1012.83 GPRESSAVG: 622600 613.737 22.8422 -134.095 21.5908 398.399 10.7309 -152.181 12.0313 -1010.9 ENERGY: 622600 6469.0670 12166.0545 5030.4148 244.8792 -113523.6058 1350.6409 0.7796 0.0000 35087.3266 -53174.4431 307.4133 -88261.7698 -52987.5968 308.0159 -12089.6382 114.9444 457390.7220 -0.5698 0.4135 SMD 622700 -13.7853 -12.6059 4.3235 0 0 -359.38 PRESSURE: 622700 -11660.7 -14.8185 -551.62 -14.8185 -11692.7 56.6053 -548.096 54.375 -13209.2 GPRESSURE: 622700 648.738 141.29 -328.683 111.634 312.992 91.0663 -221.591 81.7315 -1309.41 PRESSAVG: 622700 634.25 -22.8276 -196.865 -22.8276 370.047 34.3121 -197.98 32.3449 -1036.78 GPRESSAVG: 622700 639.731 -23.8252 -196.192 -18.8209 367.94 25.3263 -195.469 38.3845 -1031.56 ENERGY: 622700 6413.1527 12187.1751 5051.0405 247.9640 -113618.5545 1314.8248 0.2965 0.0000 35299.1123 -53104.9885 309.2689 -88404.1008 -52920.3789 309.0143 -12187.5504 -115.8929 456677.4516 -10.8283 -7.9617 SMD 622800 -13.9424 -12.251 4.46842 0 0 -369.518 PRESSURE: 622800 -11215.9 -448.054 -335.193 -448.054 -11637.7 108.551 -337.893 99.9352 -12840 GPRESSURE: 622800 995.511 -244.383 -277.419 -273.128 832.071 9.59399 -147.063 0.595931 -723.697 PRESSAVG: 622800 729.542 -4.31681 -44.9442 -4.31681 361.797 24.5758 -44.19 18.1382 -1073.27 GPRESSAVG: 622800 720.03 4.69784 -48.859 3.65128 368.323 21.4545 -38.6742 6.51048 -1072.09 ENERGY: 622800 6407.5568 12138.6641 4981.7190 241.7174 -113760.9154 1592.6495 0.7759 0.0000 35208.7411 -53189.0915 308.4771 -88397.8327 -53006.5434 309.4614 -11897.8670 367.9619 456420.2845 6.0228 5.4215 SMD 622900 -14.3825 -12.3416 4.78879 0 0 -391.847 PRESSURE: 622900 -11434.7 -119.616 -217.919 -119.616 -12170.7 66.1378 -218.28 63.4331 -13668.3 GPRESSURE: 622900 803.46 34.8865 70.406 -100.582 535.462 61.4032 -55.1861 16.827 -1671.66 PRESSAVG: 622900 727.505 -63.0523 -12.6952 -63.0523 379.188 94.4673 -16.5917 90.5099 -1093.8 GPRESSAVG: 622900 736.079 -71.6676 -8.98424 -63.8198 375.688 97.1688 -24.6192 102.242 -1097.01 ENERGY: 622900 6348.5638 12187.3014 5071.7754 246.0144 -113935.1387 1604.0440 0.3580 0.0000 35337.9048 -53139.1770 309.6087 -88477.0818 -52947.2624 309.2181 -12424.5560 -110.9131 456984.6049 4.2970 4.9178 SMD 623000 -14.0223 -12.5903 4.61816 0 0 -380.061 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 623000 -11079.5 -151.264 -154.899 -151.264 -11691.6 344.19 -145.309 346.062 -13535.1 GPRESSURE: 623000 871.826 -46.3886 167.592 172.293 328.565 194.242 85.7157 218.226 -1744.99 PRESSAVG: 623000 750.189 22.3447 -101.071 22.3447 345.004 53.9938 -98.421 53.8852 -1092.5 GPRESSAVG: 623000 756.168 23.2453 -108.333 7.24494 345.266 51.8588 -95.3309 51.2846 -1102.35 TIMING: 623000 CPU: 14478.1, 0.0233715/step Wall: 14478.1, 0.0233715/step, 34.9079 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 623000 6394.6001 12293.2665 5025.3928 266.6062 -113514.7441 1241.5982 0.5492 0.0000 35094.4126 -53198.3185 307.4754 -88292.7311 -53010.2527 308.9130 -12102.0613 -181.5336 458866.9262 0.8984 -0.3055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 623000 WRITING COORDINATES TO DCD FILE AT STEP 623000 WRITING COORDINATES TO RESTART FILE AT STEP 623000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 623000 FINISHED WRITING RESTART VELOCITIES SMD 623100 -14.0826 -12.7158 4.59169 0 0 -378.291 PRESSURE: 623100 -11615.3 -38.2639 -30.9614 -38.2639 -11705.9 29.8018 -33.2104 33.0676 -13469.6 GPRESSURE: 623100 698.387 -255.762 32.3324 -106.671 401.469 55.2747 54.0525 -22.3269 -1183.86 PRESSAVG: 623100 831.989 -59.4059 -33.6915 -59.4059 405.796 -8.99062 -29.8929 -3.71455 -1182.58 GPRESSAVG: 623100 826.482 -58.1868 -41.9219 -56.9228 398.377 -0.817477 -27.4003 -14.7084 -1175.21 ENERGY: 623100 6392.0419 12106.1903 5088.6769 261.9097 -113628.8203 1397.6746 0.7320 0.0000 35211.2730 -53170.3219 308.4993 -88381.5949 -52983.1102 308.2688 -12263.6126 -28.0016 457862.2081 18.4016 16.5511 SMD 623200 -13.7192 -12.4235 4.36779 0 0 -362.804 PRESSURE: 623200 -11922.5 20.6402 -132.657 20.6402 -12069 84.7638 -136.767 83.3202 -13194.2 GPRESSURE: 623200 581.744 27.9688 40.5558 84.0531 317.542 -74.2494 -331.707 -94.1218 -1210.65 PRESSAVG: 623200 647.831 -86.931 -135.411 -86.931 384.876 99.4718 -137.396 99.6513 -1054.71 GPRESSAVG: 623200 651.804 -80.9445 -119.42 -79.0327 384.78 102.992 -141.992 102.246 -1059.73 ENERGY: 623200 6431.1110 12251.6413 4989.8173 246.5663 -113520.7519 1269.7941 0.8256 0.0000 35150.9812 -53180.0152 307.9710 -88330.9964 -52998.0867 308.2818 -12395.2480 -103.7890 457661.1561 -7.3355 -7.7170 SMD 623300 -13.5561 -11.8475 4.49309 0 0 -371.58 PRESSURE: 623300 -11379.1 -443.344 229.946 -443.344 -11625.8 223.493 222.927 219.34 -12803.5 GPRESSURE: 623300 716.424 -317.998 78.8288 -409.194 492.573 191.337 15.6745 175.261 -815.686 PRESSAVG: 623300 609.417 4.7732 -140.329 4.7732 423.683 -1.51432 -145.931 -4.27758 -1071.56 GPRESSAVG: 623300 600.77 -8.71776 -147.343 9.94977 435.435 -1.60489 -149.673 8.13801 -1071.89 ENERGY: 623300 6363.3232 12189.2413 5037.5497 259.2303 -113682.5266 1405.3763 1.0961 0.0000 35229.3863 -53197.3234 308.6580 -88426.7097 -53013.6754 309.3199 -11936.1289 131.1036 457082.2863 -12.8199 -11.8947 SMD 623400 -13.5864 -11.7917 4.7064 0 0 -386.47 PRESSURE: 623400 -11533.8 51.5384 -90.9239 51.5384 -12232.6 80.183 -101.639 69.885 -13169 GPRESSURE: 623400 611.046 46.7703 -115.01 -15.9519 72.6653 -39.9935 -86.4978 63.0056 -1282.98 PRESSAVG: 623400 751.849 -12.0796 -3.13176 -12.0796 461.603 205.452 -12.4914 195.519 -1131.54 GPRESSAVG: 623400 759.371 -8.48528 0.00936006 -7.94067 451.129 194.563 -10.9599 193.406 -1126.66 ENERGY: 623400 6378.4125 12172.0192 5049.5527 253.9836 -113761.6589 1376.0993 1.1437 0.0000 35229.8826 -53300.5654 308.6623 -88530.4479 -53115.4350 308.6606 -12311.7771 -199.7553 456671.5201 27.3027 27.9472 SMD 623500 -13.6737 -12.1887 4.82558 0 0 -394.82 PRESSURE: 623500 -11036.5 -72.0555 -70.4333 -72.0555 -11571.2 78.7943 -81.2769 74.1806 -13134.5 GPRESSURE: 623500 1028.9 -186.045 -182.249 -52.1177 721.898 137.421 -328.961 170.454 -1111.91 PRESSAVG: 623500 758.607 -20.1244 -33.3361 -20.1244 390.186 125.045 -45.3223 118.141 -1178.62 GPRESSAVG: 623500 755.882 -12.9323 -35.7428 -28.5793 390.84 136.999 -40.3122 112.162 -1178.42 ENERGY: 623500 6295.0079 12250.6833 5082.5346 267.0240 -113894.4517 1584.7346 0.8424 0.0000 35094.7739 -53318.8508 307.4786 -88413.6247 -53132.1813 308.8602 -11914.0798 212.9628 455867.7324 -9.9420 -10.5661 SMD 623600 -13.4763 -12.6061 4.54076 0 0 -375.1 PRESSURE: 623600 -10679.6 -119.572 83.6338 -119.572 -11675.9 205.125 63.5019 206.524 -12879.5 GPRESSURE: 623600 1007.71 -50.1603 48.5025 -260.221 730.083 118.829 198.625 90.1948 -1051.98 PRESSAVG: 623600 823.977 -63.1753 -37.8637 -63.1753 483.831 35.415 -49.7338 31.9021 -1237.69 GPRESSAVG: 623600 817.23 -58.5169 -34.3202 -57.5679 499.16 34.038 -61.8571 33.5888 -1237.88 ENERGY: 623600 6347.9425 12228.1511 4989.7806 253.0143 -113847.6474 1423.1740 1.5717 0.0000 35385.4467 -53218.5665 310.0253 -88604.0132 -53029.2844 308.6694 -11744.9812 228.6044 455064.3778 23.3716 26.1695 SMD 623700 -13.6528 -12.4682 4.67983 0 0 -384.833 PRESSURE: 623700 -11490.4 -293.174 -166.904 -293.174 -12099.1 236.764 -187.371 239.29 -13568.5 GPRESSURE: 623700 560.666 -184.036 -140.726 -249.958 302.327 126.69 -175.041 322.136 -1509.79 PRESSAVG: 623700 770.025 -97.9889 -49.8235 -97.9889 447.52 7.22423 -72.3816 11.4367 -1123.25 GPRESSAVG: 623700 775.781 -111.551 -48.7038 -97.0491 438.852 7.79285 -71.3263 14.1863 -1119.05 ENERGY: 623700 6417.6024 12223.0641 5068.8147 258.3800 -113431.2897 1162.0884 1.8674 0.0000 35007.2715 -53292.2012 306.7119 -88299.4727 -53106.6668 308.4482 -12385.9900 -215.5990 456126.6718 31.4306 31.8601 SMD 623800 -13.3729 -12.0029 4.60157 0 0 -379.465 PRESSURE: 623800 -11203.3 -371.993 99.0139 -371.993 -12051.7 437.99 89.5063 442.512 -13233.6 GPRESSURE: 623800 921.241 -185.957 51.2549 46.7003 641.033 107.116 -2.88982 273.428 -1097.81 PRESSAVG: 623800 659.118 -63.781 -49.2727 -63.781 419.453 105.95 -67.0972 107.315 -1073 GPRESSAVG: 623800 669.333 -53.4134 -54.088 -58.7087 418.027 107.775 -57.2394 115.537 -1074.36 ENERGY: 623800 6390.3880 12183.0634 5062.0783 251.9498 -113550.5827 1350.1453 0.7261 0.0000 35066.1612 -53246.0706 307.2279 -88312.2318 -53062.5070 308.7125 -12162.8657 154.8205 455440.9624 1.8555 4.3315 SMD 623900 -12.8927 -11.8659 4.54135 0 0 -375.35 PRESSURE: 623900 -11951.3 -140.22 -225.988 -140.22 -11574.6 178.738 -236.657 180.057 -13499.1 GPRESSURE: 623900 342.743 -106.067 -53.7826 -10.2255 551.348 334.619 -271.005 189.84 -1226.18 PRESSAVG: 623900 729.439 -118.838 -51.478 -118.838 542.744 108.853 -63.7356 116.01 -1203.32 GPRESSAVG: 623900 712.435 -118.431 -44.7465 -127.413 545.578 102.553 -72.0128 110.576 -1206.95 ENERGY: 623900 6308.4995 12262.4568 5081.4551 247.7775 -113411.0307 1140.7901 1.1461 0.0000 35168.5040 -53200.4016 308.1246 -88368.9056 -53014.4425 308.3981 -12341.6991 -110.6962 455791.3352 22.9555 17.0226 SMD 624000 -13.0934 -11.9187 4.38442 0 0 -364.516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 624000 -11769.5 -64.4367 97.3452 -64.4367 -11665.9 -250.223 89.7212 -266.584 -14064.9 GPRESSURE: 624000 459.504 38.9875 135.847 127.45 353.175 -114.557 109.705 -83.6782 -1713.64 PRESSAVG: 624000 772.276 -17.2591 25.7263 -17.2591 453.711 116.25 13.7261 107.323 -1222.54 GPRESSAVG: 624000 775.294 -29.9081 13.6572 -15.6678 447.982 122.116 23.8586 110.322 -1221.42 TIMING: 624000 CPU: 14501.4, 0.0232944/step Wall: 14501.4, 0.0232944/step, 34.7862 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 624000 6358.4722 12210.4674 5083.9038 270.5482 -113548.8964 1214.5875 1.3556 0.0000 35154.8896 -53254.6720 308.0053 -88409.5616 -53066.9349 308.6586 -12500.0790 -300.3216 455985.5476 1.1483 0.6171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 624000 WRITING COORDINATES TO DCD FILE AT STEP 624000 WRITING COORDINATES TO RESTART FILE AT STEP 624000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 624000 FINISHED WRITING RESTART VELOCITIES SMD 624100 -13.6478 -12.2338 4.40213 0 0 -365.816 PRESSURE: 624100 -11005.4 -438.972 34.6174 -438.972 -11338.5 18.2784 35.0305 -2.36339 -12675.4 GPRESSURE: 624100 1355.68 -351.334 -122.976 -320.736 822.783 237.545 24.6288 61.5364 -820.556 PRESSAVG: 624100 836.312 -139.398 43.5013 -139.398 480.972 69.879 41.0769 52.2455 -1316.17 GPRESSAVG: 624100 835.131 -131.92 51.4134 -145.765 479.836 72.6683 37.7967 48.345 -1309.08 ENERGY: 624100 6382.4052 12097.7021 5048.3009 247.9514 -113613.7703 1338.6751 1.6951 0.0000 35216.5300 -53280.5104 308.5453 -88497.0403 -53090.6928 308.3740 -11673.0814 452.6352 455437.2676 0.3709 1.9641 SMD 624200 -13.8045 -12.4412 4.449 0 0 -369.142 PRESSURE: 624200 -11396.9 28.6419 -98.2513 28.6419 -11794.6 -44.9825 -99.103 -57.9813 -13581.3 GPRESSURE: 624200 543.998 -68.4505 61.8692 -226.845 453.868 -19.0137 1.47437 -35.6877 -1510.56 PRESSAVG: 624200 771.867 -80.2538 11.2481 -80.2538 454.495 87.6667 11.4446 69.9604 -1192.55 GPRESSAVG: 624200 773.036 -83.9992 5.54525 -75.0585 461.886 77.7311 9.31562 71.0341 -1192.53 ENERGY: 624200 6385.1473 12147.9987 5021.8800 259.6925 -113505.4947 1307.3333 1.0077 0.0000 35145.6807 -53236.7545 307.9246 -88382.4352 -53050.2022 308.1160 -12257.6006 -170.8993 456394.1022 11.2703 14.1304 LDB: ============= START OF LOAD BALANCING ============== 14550.5 LDB: ============== END OF LOAD BALANCING =============== 14550.5 SMD 624300 -14.051 -12.5783 4.34431 0 0 -361.938 PRESSURE: 624300 -11131.9 -34.2294 265.42 -34.2294 -11220 251.047 269.871 248.786 -12989.6 GPRESSURE: 624300 1088.37 -346.534 217.221 -294.416 807.57 155.614 144.516 94.5006 -839.71 PRESSAVG: 624300 889.179 -111.378 3.17737 -111.378 453.549 24.9355 2.99369 15.0033 -1234.55 GPRESSAVG: 624300 882.691 -110.566 13.2535 -126.388 451.993 28.2809 6.25722 11.3022 -1234.71 ENERGY: 624300 6324.3427 12126.7206 5038.5258 250.7346 -113697.4475 1431.1706 0.4439 0.0000 35320.0601 -53205.4493 309.4524 -88525.5093 -53017.1949 309.0685 -11780.5268 352.0781 455635.5717 36.0606 33.3252 LDB: ============= START OF LOAD BALANCING ============== 14552.8 LDB: TIME 14552.8 LOAD: AVG 1.53679 MAX 1.57408 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2531 LDB: TIME 14552.8 LOAD: AVG 1.53679 MAX 1.57408 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2531 LDB: ============== END OF LOAD BALANCING =============== 14552.8 SMD 624400 -13.7208 -12.4376 4.25794 0 0 -356.006 PRESSURE: 624400 -11956.2 -139.656 283.075 -139.656 -11686.3 388.522 293.022 383.141 -13741.4 GPRESSURE: 624400 479.29 -248.857 285.787 -76.8244 380.644 303.552 238.396 127.084 -1584.76 PRESSAVG: 624400 762.764 -152.025 62.1764 -152.025 578.7 148.051 68.7992 147.725 -1300.56 GPRESSAVG: 624400 771.485 -147.935 61.7304 -138.625 584.145 151.233 64.3093 153.839 -1300.43 ENERGY: 624400 6353.9210 12212.3731 5058.2353 268.1889 -113331.1595 1172.8569 0.7018 0.0000 35033.1602 -53231.7222 306.9388 -88264.8824 -53049.3728 308.5682 -12461.3089 -241.6100 455655.6031 13.6335 18.3986 SMD 624500 -13.7726 -12.5427 4.55001 0 0 -376.369 PRESSURE: 624500 -11579.4 29.4907 -86.5015 29.4907 -11713.4 484.905 -84.7009 490.7 -13832.5 GPRESSURE: 624500 692.759 -159.727 -5.3464 -162.985 773.47 260.722 69.112 280.884 -1608.49 PRESSAVG: 624500 781.857 -75.176 -40.4707 -75.176 479.465 141.239 -36.9587 142.021 -1243.15 GPRESSAVG: 624500 780.693 -76.8947 -44.321 -74.3861 471.794 135.509 -27.7788 147.846 -1240.54 ENERGY: 624500 6354.0074 12175.9777 5104.8139 262.6480 -113134.5430 1064.9103 0.3120 0.0000 34969.7997 -53202.0740 306.3836 -88171.8737 -53017.2370 308.0457 -12375.0741 -47.4217 455884.6309 6.0574 3.9822 SMD 624600 -13.6933 -12.1706 4.4987 0 0 -372.873 PRESSURE: 624600 -11927.3 348.021 187.938 348.021 -11727.7 497.126 195.965 498.357 -13532.4 GPRESSURE: 624600 541.708 135.47 303.818 4.69046 890.827 329.207 330.003 334.585 -1217.97 PRESSAVG: 624600 757.178 -2.03747 125.585 -2.03747 550.002 191.29 129.589 195.935 -1335.42 GPRESSAVG: 624600 765.462 -4.453 133.413 1.99748 548.091 193.113 121.369 188.154 -1343.54 ENERGY: 624600 6327.4378 12199.2027 5066.5122 262.0240 -113287.8914 1176.3554 0.9690 0.0000 34985.2627 -53270.1276 306.5191 -88255.3904 -53092.6741 308.0741 -12395.8011 71.5209 455863.6829 -9.4129 -9.9954 SMD 624700 -13.1633 -11.7635 4.39528 0 0 -365.757 PRESSURE: 624700 -11227.6 208.522 244.572 208.522 -11886.6 115.159 241.495 114.416 -13103.4 GPRESSURE: 624700 984.092 -90.6918 288.367 79.6668 860.599 167.14 340.918 140.03 -982.442 PRESSAVG: 624700 651.602 -2.68838 17.4507 -2.68838 408.564 160.592 20.319 161.254 -1069.68 GPRESSAVG: 624700 643.778 10.9777 14.8752 -15.6537 402.828 160.621 15.2607 157.828 -1071.26 ENERGY: 624700 6281.2743 12133.8577 5143.1401 259.7206 -113563.4300 1404.6548 0.3529 0.0000 35134.6244 -53205.8053 307.8277 -88340.4296 -53027.0492 307.8782 -12072.5707 287.4167 455649.2289 -3.1699 -8.2171 SMD 624800 -12.8484 -12.0186 4.22774 0 0 -354.186 PRESSURE: 624800 -11377.7 -9.94028 199.053 -9.94028 -11628.6 -21.0872 201.417 -15.5987 -13725.1 GPRESSURE: 624800 636.751 -72.4799 75.0673 -34.8721 779.818 18.6235 120.1 -90.6381 -1597.89 PRESSAVG: 624800 704.356 -86.8902 71.3862 -86.8902 604.277 170.908 69.4582 172.209 -1209.48 GPRESSAVG: 624800 705.912 -86.0668 76.2336 -75.3036 607.35 176.109 69.7151 170.258 -1206.38 ENERGY: 624800 6364.7837 12070.8834 5073.7696 245.4876 -113235.4254 980.4773 1.2991 0.0000 35308.0995 -53190.6251 309.3476 -88498.7246 -53005.6492 308.4031 -12243.7904 -60.4392 455835.5599 33.0513 35.6267 SMD 624900 -13.2867 -12.0843 4.5332 0 0 -375.478 PRESSURE: 624900 -11704.5 -111.685 390.491 -111.685 -12040.2 350.874 390.118 348.442 -13549.1 GPRESSURE: 624900 436.219 -159.938 217.618 -94.4428 129.413 469.363 290.467 93.6707 -1611.07 PRESSAVG: 624900 719.204 -79.5576 168.203 -79.5576 610.573 94.1839 169.863 93.7006 -1263.07 GPRESSAVG: 624900 714.068 -84.4327 156.826 -84.0053 609.768 87.2448 173.98 102.18 -1264.81 ENERGY: 624900 6295.8590 12211.5008 5107.5021 257.5193 -113443.1963 1236.7040 1.7457 0.0000 35174.1657 -53158.1997 308.1742 -88332.3654 -52969.4449 308.7009 -12431.2760 -348.4777 456002.3729 22.2353 19.6745 SMD 625000 -13.4797 -12.7836 5.04629 0 0 -411.197 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 625000 -11226.1 -227.969 192.768 -227.969 -11327.8 -46.61 190.827 -59.0138 -13304.9 GPRESSURE: 625000 1106.28 40.07 206.73 -189.264 762.155 -99.5355 176.973 -269.724 -1096.48 PRESSAVG: 625000 715.747 -77.9179 56.8117 -77.9179 623.53 -9.8163 54.1413 -16.721 -1374.14 GPRESSAVG: 625000 725.608 -89.523 54.7852 -70.3455 616.058 -8.17676 52.9124 -15.5519 -1373.22 TIMING: 625000 CPU: 14524.7, 0.0233278/step Wall: 14524.7, 0.0233278/step, 34.8297 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 625000 6273.8645 12022.6817 5106.4294 260.9411 -113635.1710 1366.6061 1.5261 0.0000 35465.1011 -53138.0209 310.7232 -88603.1220 -52952.7927 309.4791 -11952.9548 257.3179 455106.8033 -11.6193 -10.5179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 625000 WRITING COORDINATES TO DCD FILE AT STEP 625000 WRITING COORDINATES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART VELOCITIES SMD 625100 -13.4117 -12.8288 4.62495 0 0 -381.992 PRESSURE: 625100 -11088.3 -356.298 -209.706 -356.298 -11756.5 158.059 -207.005 150.222 -13456.2 GPRESSURE: 625100 860.207 -73.7876 -159.723 -159.352 298.681 -153.665 -89.2333 -93.3158 -1369.82 PRESSAVG: 625100 726.143 -104.533 23.8681 -104.533 538.332 97.3962 26.1163 87.665 -1262.98 GPRESSAVG: 625100 722.083 -97.0137 35.1276 -100.995 551.087 108.787 25.1087 80.939 -1264.58 ENERGY: 625100 6278.0480 12153.5937 5079.3780 251.6727 -113387.1288 1179.0006 0.9952 0.0000 35371.7343 -53072.7062 309.9051 -88444.4405 -52889.5532 309.4119 -12100.3793 -70.3101 455423.1188 0.4973 2.8626 SMD 625200 -13.4973 -12.3533 4.46588 0 0 -371.009 PRESSURE: 625200 -11723.7 -603.567 247.539 -603.567 -11752.2 241.513 254.428 240.619 -13136.2 GPRESSURE: 625200 649.182 -118.103 98.6762 -340.499 546.408 83.8886 392.698 149.758 -875.318 PRESSAVG: 625200 736.841 -94.6182 99.9435 -94.6182 572.223 163.124 103.968 157.507 -1199.23 GPRESSAVG: 625200 733.889 -87.223 86.4955 -101.365 566.904 149.705 106.859 146.525 -1199.12 ENERGY: 625200 6430.7036 12232.7790 5034.0978 245.1753 -113280.0936 1117.0269 1.9215 0.0000 35093.1294 -53125.2600 307.4642 -88218.3894 -52942.5464 309.8477 -12204.0286 106.7575 454672.2156 36.6129 33.8912 SMD 625300 -13.1758 -11.8613 4.24382 0 0 -355.65 PRESSURE: 625300 -12231.3 57.2845 109.814 57.2845 -12010.9 -114.49 113.416 -105.394 -13959.3 GPRESSURE: 625300 397.116 81.7296 106.535 -95.11 238.606 125.68 124.524 -6.56691 -1573.43 PRESSAVG: 625300 721.229 0.302312 189.872 0.302312 515.401 127.927 194.297 131.791 -1188.39 GPRESSAVG: 625300 720.48 -8.88548 192.498 -3.7338 518.43 136.361 199.188 136.297 -1179.2 ENERGY: 625300 6363.3027 12363.7418 5107.6602 249.0908 -113305.0192 1172.6610 1.6009 0.0000 34936.9451 -53110.0168 306.0958 -88046.9618 -52928.7362 308.1364 -12733.8376 -312.5708 455998.8650 16.0802 19.9045 SMD 625400 -13.0347 -11.9524 4.3334 0 0 -361.944 PRESSURE: 625400 -11578.2 -346.157 336.342 -346.157 -11308 73.1312 328.043 81.4892 -13149.9 GPRESSURE: 625400 692.087 -176.344 224.796 -221.815 755.566 273.391 135.121 98.7484 -1147.63 PRESSAVG: 625400 669.012 -70.0912 13.9096 -70.0912 629.512 10.4817 10.231 20.9284 -1357.6 GPRESSAVG: 625400 669.941 -75.0935 19.0403 -65.7218 626.747 10.5262 15.1039 32.354 -1366.93 ENERGY: 625400 6283.3284 12140.8504 5072.0538 270.3758 -113166.0041 1157.4135 2.3507 0.0000 35072.6813 -53166.9502 307.2850 -88239.6315 -52979.1933 307.9065 -12012.0149 100.0064 456375.5504 -19.6928 -23.4139 SMD 625500 -13.223 -12.1703 4.37942 0 0 -365.211 PRESSURE: 625500 -11342.1 -205.395 214.725 -205.395 -11178.6 221.61 215.428 220.558 -13270.2 GPRESSURE: 625500 757.871 -242.257 132.225 -413.347 637.443 173.137 201.669 270.683 -1275.38 PRESSAVG: 625500 700.065 -39.2212 165.242 -39.2212 500.47 35.3958 159.998 39.3382 -1274.58 GPRESSAVG: 625500 696.778 -36.3127 162.251 -47.017 501.822 22.409 139.112 38.4625 -1278.44 ENERGY: 625500 6326.8986 12299.0673 5066.2344 247.2965 -113129.0940 1232.8462 1.4830 0.0000 34817.3595 -53137.9084 305.0480 -87955.2679 -52956.1688 308.0600 -11930.2898 39.9788 456905.0788 -24.6806 -26.6146 SMD 625600 -13.3757 -11.8357 4.20365 0 0 -353.068 PRESSURE: 625600 -11368.1 -9.85734 516.509 -9.85734 -11618.2 42.8515 516.837 42.1946 -13488.6 GPRESSURE: 625600 839.507 -430.047 376.268 -119.272 660.443 2.25899 231.547 114.973 -1258.74 PRESSAVG: 625600 735.467 -125.118 191.958 -125.118 615.12 42.1573 194.277 41.4717 -1289.31 GPRESSAVG: 625600 740.044 -126.076 192.714 -120.137 619.092 53.3046 209.062 42.0317 -1284.97 ENERGY: 625600 6348.5875 12027.3999 5055.0801 247.9581 -113701.3765 1552.4701 0.6004 0.0000 35340.8500 -53128.4304 309.6345 -88469.2803 -52941.2051 308.4109 -12158.2895 80.4020 456097.6724 20.4272 24.7217 SMD 625700 -13.0889 -12.0426 4.45153 0 0 -370.36 PRESSURE: 625700 -11662.6 62.804 256.025 62.804 -11579.5 24.9183 259.798 25.9133 -13343.3 GPRESSURE: 625700 337.232 -2.1365 52.7347 -152.313 621.097 52.4189 184.048 -147.625 -1104.8 PRESSAVG: 625700 592.289 -116.725 208.727 -116.725 698.063 -9.78983 211.126 -8.92088 -1337.09 GPRESSAVG: 625700 593.878 -124.152 207.259 -112.367 692.921 -1.83731 205.373 -21.446 -1337.75 ENERGY: 625700 6356.6658 12147.8158 5066.8082 243.1171 -113306.0807 1155.1801 0.2371 0.0000 35256.5424 -53079.7141 308.8959 -88336.2565 -52894.0090 309.2829 -12195.1224 -48.8246 457157.0075 -15.5784 -16.9845 SMD 625800 -12.8999 -12.2212 4.38031 0 0 -365.481 PRESSURE: 625800 -11216.7 278.41 399.944 278.41 -11924.7 -502.311 391.482 -496.603 -14183.1 GPRESSURE: 625800 650.315 76.0937 429.644 85.2366 445.786 -328.354 74.4616 -476.603 -1881.09 PRESSAVG: 625800 700.578 2.47818 138.819 2.47818 624.053 -77.1815 135.808 -72.7666 -1277.71 GPRESSAVG: 625800 693.157 7.60612 134.853 10.0889 627.651 -82.8543 131.144 -60.4985 -1275.43 ENERGY: 625800 6355.4661 12124.2352 5052.8528 259.5909 -113597.2270 1326.6889 0.7209 0.0000 35408.4837 -53069.1885 310.2271 -88477.6723 -52885.2219 308.4019 -12441.4668 -261.6644 457275.8306 15.6413 15.1253 SMD 625900 -13.1229 -12.205 4.63125 0 0 -382.986 PRESSURE: 625900 -11675 618.998 176.331 618.998 -12093.8 -162.1 162.27 -161.121 -14042.4 GPRESSURE: 625900 415.085 72.5249 200.727 224.913 281.391 -83.1786 14.7195 -136.333 -1527.36 PRESSAVG: 625900 753.681 35.1984 64.7184 35.1984 473.781 -44.102 53.6664 -42.497 -1266.81 GPRESSAVG: 625900 766.164 38.7464 73.5752 21.7187 469.734 -48.9568 58.3913 -50.9382 -1272.27 ENERGY: 625900 6351.6129 12305.0813 5122.3813 250.0005 -113666.3884 1521.2934 1.5746 0.0000 35059.8860 -53054.5584 307.1729 -88114.4444 -52863.4821 308.5524 -12603.7053 -276.9615 456503.8598 -13.1157 -12.1228 SMD 626000 -13.4926 -12.2684 4.59533 0 0 -380.559 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 626000 -11134.8 79.5411 349.797 79.5411 -11015.3 119.499 337.039 129.975 -13104.6 GPRESSURE: 626000 1173.21 -75.3932 174.003 52.3899 935.735 -12.4073 200.134 -55.3902 -549.167 PRESSAVG: 626000 681.725 7.93367 57.7022 7.93367 489.925 9.99625 49.965 15.9737 -1282.44 GPRESSAVG: 626000 677.968 11.4535 60.1168 12.0994 490.16 -0.468885 52.2574 30.0478 -1279.42 TIMING: 626000 CPU: 14548, 0.0232796/step Wall: 14548, 0.0232796/step, 34.7512 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 626000 6209.9308 12151.8602 5083.0098 247.8036 -113576.6131 1450.2052 1.1808 0.0000 35319.0629 -53113.5597 309.4437 -88432.6226 -52921.7452 308.5585 -11751.5845 519.9254 456886.1491 -36.9298 -37.0959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 626000 WRITING COORDINATES TO DCD FILE AT STEP 626000 WRITING COORDINATES TO RESTART FILE AT STEP 626000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 626000 FINISHED WRITING RESTART VELOCITIES SMD 626100 -13.2811 -12.1665 4.25328 0 0 -356.864 PRESSURE: 626100 -11953 -49.4068 257.826 -49.4068 -10953.5 203.622 246.733 205.965 -13476.3 GPRESSURE: 626100 598.295 -60.4001 129.108 -96.6348 1034.83 136.161 203.852 79.6679 -1135.58 PRESSAVG: 626100 707.113 -31.2566 -12.9864 -31.2566 592.765 18.504 -21.6657 23.9504 -1308.93 GPRESSAVG: 626100 706.487 -28.9716 -7.84064 -28.1166 586.114 25.2015 -24.5599 16.6763 -1303.13 ENERGY: 626100 6280.0735 12316.0078 5083.0444 259.9440 -113901.4355 1702.4056 1.4470 0.0000 35097.6944 -53160.8188 307.5042 -88258.5132 -52979.5642 308.6597 -12127.5944 165.8473 456387.6535 -3.0156 -3.5114 SMD 626200 -13.2248 -12.0992 4.34438 0 0 -363.262 PRESSURE: 626200 -11565.6 -18.6126 114.16 -18.6126 -11248 284.765 97.0101 289.709 -13640.5 GPRESSURE: 626200 634.506 88.6421 153.436 151.014 734.402 113.342 115.333 231.402 -1471.67 PRESSAVG: 626200 741.644 -6.17678 135.382 -6.17678 675.153 49.2963 120.695 52.1771 -1387.89 GPRESSAVG: 626200 736.753 -14.5408 115.998 -17.5339 682.963 54.8711 130.53 51.8857 -1382.88 ENERGY: 626200 6266.7896 12266.3239 5072.2451 251.4455 -113492.1580 1478.6713 1.7700 0.0000 34968.2062 -53186.7064 306.3697 -88154.9126 -53005.4482 308.5463 -12151.3578 -34.2527 456680.9630 9.6358 12.2797 SMD 626300 -13.2256 -12.1573 4.49284 0 0 -373.647 PRESSURE: 626300 -11992.8 -79.1016 -67.7954 -79.1016 -11617.2 245.578 -89.822 262.617 -13411.6 GPRESSURE: 626300 300.388 -134.429 237.327 83.0158 287.638 -21.699 5.86502 207.477 -1486.53 PRESSAVG: 626300 648.956 -87.9073 108.302 -87.9073 635.822 179.393 90.7491 191.96 -1262.89 GPRESSAVG: 626300 651.63 -85.0131 118.19 -85.0979 631.799 179.334 75.5839 195.586 -1271.13 ENERGY: 626300 6313.1294 12200.5808 5008.3322 259.4760 -113158.0309 1064.6020 2.2844 0.0000 35222.1630 -53087.4631 308.5947 -88309.6261 -52908.3921 308.6050 -12340.5305 -299.5006 458177.1323 7.2959 4.0993 SMD 626400 -12.6143 -11.8296 4.33856 0 0 -362.998 PRESSURE: 626400 -11623.1 -103.095 -140.553 -103.095 -11395.7 333.351 -160.433 353.432 -13630.4 GPRESSURE: 626400 960.18 -168.876 73.0497 -9.80139 642.922 182.146 -136.447 238.781 -1192.78 PRESSAVG: 626400 619.694 -60.0414 110.965 -60.0414 520.131 113.184 92.3847 133.003 -1148.79 GPRESSAVG: 626400 615.995 -55.1422 103.501 -65.4064 529.273 117.397 90.7663 122.794 -1153.02 ENERGY: 626400 6259.8384 12121.7944 5112.6932 244.8916 -113293.0296 1385.8055 2.2181 0.0000 35023.5564 -53142.2320 306.8546 -88165.7884 -52958.1643 307.9213 -12216.4302 136.7751 457203.7273 -2.9898 -2.5856 SMD 626500 -12.4256 -11.6258 4.43649 0 0 -369.871 PRESSURE: 626500 -11022.3 105.046 -154.35 105.046 -11452.6 255.35 -165.969 264.868 -13288 GPRESSURE: 626500 1052.46 -254.836 -173.67 -20.7807 735.851 290.632 -88.2577 208.904 -1113.24 PRESSAVG: 626500 617.161 43.604 45.8249 43.604 584.821 67.0807 32.3536 80.9396 -1213.52 GPRESSAVG: 626500 621.871 38.257 50.5346 42.2828 584.224 61.3699 40.6585 87.7519 -1211.17 ENERGY: 626500 6280.8795 12202.9865 5026.8277 247.3113 -113720.4713 1744.0123 1.5623 0.0000 35072.4167 -53144.4751 307.2827 -88216.8918 -52961.3057 308.2067 -11920.9858 225.0232 456908.5645 -3.8455 -1.6921 SMD 626600 -12.8624 -11.6719 4.47936 0 0 -372.919 PRESSURE: 626600 -11241.7 25.3648 -130.381 25.3648 -10959 229.963 -143.981 230.189 -13748.3 GPRESSURE: 626600 1061.19 -60.4592 -167.26 -116.913 1386.19 -127.34 -121.364 -4.76002 -1215.99 PRESSAVG: 626600 726.594 -49.1041 12.2115 -49.1041 662.846 57.827 0.928051 63.9054 -1290.73 GPRESSAVG: 626600 722.398 -54.3417 10.9976 -41.9118 659.591 48.7414 6.00744 66.4305 -1284.8 ENERGY: 626600 6315.0835 12253.6725 5090.0834 261.2379 -113555.2930 1394.0498 1.6683 0.0000 35186.5579 -53052.9397 308.2827 -88239.4976 -52865.9542 307.9122 -11983.0105 410.4657 457352.5888 32.9039 32.3960 SMD 626700 -12.8734 -12.0194 4.29942 0 0 -360.486 PRESSURE: 626700 -11940.1 -38.9877 -137.739 -38.9877 -11931.8 281.007 -139.992 283.678 -14562.3 GPRESSURE: 626700 328.93 -125.978 84.5449 -166.714 156.67 58.8262 -62.4159 156.702 -2051.5 PRESSAVG: 626700 669.728 -109.976 26.0147 -109.976 642.905 96.2356 15.615 94.5957 -1341.2 GPRESSAVG: 626700 666.244 -107.922 22.6571 -105.808 643.736 100.338 11.4463 85.3474 -1345.86 ENERGY: 626700 6386.3323 12261.7147 5078.5132 257.9892 -113192.1400 1077.1942 1.1788 0.0000 35091.6834 -53037.5343 307.4515 -88129.2177 -52854.8610 308.7818 -12811.4151 -521.9656 457464.2700 -9.5214 -11.9612 SMD 626800 -12.5672 -11.963 3.91147 0 0 -333.601 PRESSURE: 626800 -10879 -256.064 -48.7984 -256.064 -11084.5 -41.9436 -41.7224 -37.6075 -13556.1 GPRESSURE: 626800 960.426 -347.723 -70.8055 -344.91 854.154 68.212 2.72458 61.7722 -1410.93 PRESSAVG: 626800 606.95 -120.17 -61.6178 -120.17 629.819 23.2924 -60.7255 26.5113 -1319.63 GPRESSAVG: 626800 624.676 -118.818 -50.147 -130.134 621.612 22.112 -51.7276 38.4429 -1324.47 ENERGY: 626800 6396.8551 12218.9528 5059.1473 244.6761 -113339.0215 1150.7629 1.7984 0.0000 35292.4238 -52974.4053 309.2103 -88266.8291 -52794.9579 309.4465 -11839.8540 134.5483 455237.9515 -27.6219 -26.0595 SMD 626900 -13.0748 -11.89 4.21394 0 0 -354.686 PRESSURE: 626900 -11254.2 -333.915 -36.9311 -333.915 -11100 -278.8 -35.8157 -272.584 -13252 GPRESSURE: 626900 799.698 -379.777 7.76438 -264.317 834.885 -11.1466 -174.636 -38.007 -1179.57 PRESSAVG: 626900 703.472 -110.054 -27.0484 -110.054 602.661 56.5503 -22.0278 61.9354 -1316.38 GPRESSAVG: 626900 687.32 -120.193 -31.157 -91.0673 606.549 62.8019 -29.155 72.179 -1303.8 ENERGY: 626900 6376.7907 12077.2130 5080.6741 249.3032 -113546.8505 1492.0976 2.0001 0.0000 35209.8622 -53058.9094 308.4869 -88268.7717 -52877.4677 309.7135 -11868.7247 151.6712 455636.7237 -3.4160 -3.3105 SMD 627000 -13.208 -11.8377 4.46594 0 0 -372.264 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 627000 -11548.7 -249.296 -160.319 -249.296 -11745.3 266.012 -169.817 277.373 -12700.7 GPRESSURE: 627000 460.827 -89.558 -43.3224 -162.522 476.366 260.742 -203.199 229.078 -927.964 PRESSAVG: 627000 714.23 -94.687 77.7888 -94.687 575.766 112.941 72.8729 121.682 -1311.36 GPRESSAVG: 627000 725.194 -81.9947 72.1855 -110.571 578.08 117.516 71.6942 95.7758 -1323.3 TIMING: 627000 CPU: 14571.2, 0.023215/step Wall: 14571.2, 0.023215/step, 34.6484 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 627000 6354.1932 12194.1690 5069.1538 231.2494 -113530.9593 1373.9257 1.7912 0.0000 35139.4478 -53167.0292 307.8700 -88306.4770 -52982.6516 308.6934 -11998.2316 3.0763 455461.8403 -7.1203 -6.6752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 627000 WRITING COORDINATES TO DCD FILE AT STEP 627000 WRITING COORDINATES TO RESTART FILE AT STEP 627000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 627000 FINISHED WRITING RESTART VELOCITIES SMD 627100 -12.6026 -11.434 4.20057 0 0 -353.896 PRESSURE: 627100 -11431.2 -295.425 -12.5436 -295.425 -11169.3 162.598 -21.1198 171.321 -12855.5 GPRESSURE: 627100 923.223 -308.517 72.9872 21.1582 1098.46 79.2789 133.198 117.937 -755.028 PRESSAVG: 627100 677.515 -111.488 56.9179 -111.488 642.845 179.434 47.7524 191.819 -1230.47 GPRESSAVG: 627100 675.362 -108.568 57.6077 -108.455 646.792 164.47 48.4208 195.738 -1229.8 ENERGY: 627100 6246.7553 12219.8765 5113.0855 243.4736 -113416.2995 1479.3097 0.5586 0.0000 34989.6185 -53123.6218 306.5573 -88113.2403 -52936.9459 308.1718 -11818.6606 422.2194 455332.6068 29.9617 30.7847 SMD 627200 -12.3514 -11.3041 4.11363 0 0 -347.925 PRESSURE: 627200 -11774 -661.41 -271.493 -661.41 -11250.3 203.829 -282.775 200.211 -13643.5 GPRESSURE: 627200 702.382 -242.646 -50.168 -408.01 1119.86 194.304 -137.261 90.9081 -1427.99 PRESSAVG: 627200 547.295 -99.5489 -75.6682 -99.5489 613.595 86.8748 -84.6569 89.8271 -1265.24 GPRESSAVG: 627200 556.78 -95.0999 -76.8596 -96.8458 609.739 92.0341 -79.8686 97.9263 -1259.74 ENERGY: 627200 6360.4735 12179.2110 5106.9664 268.8492 -113615.1185 1326.3438 0.8680 0.0000 35234.1719 -53138.2349 308.6999 -88372.4067 -52955.4057 308.9901 -12222.5776 131.4194 455132.3110 -34.7845 -31.0750 SMD 627300 -12.4155 -11.6713 4.24054 0 0 -356.812 PRESSURE: 627300 -12227.8 -445.627 -306.138 -445.627 -11934.2 -157.005 -324.502 -160.672 -13869.2 GPRESSURE: 627300 60.5516 -113.433 -187 -130.142 346.624 -78.3123 -264.626 -77.5077 -1662.96 PRESSAVG: 627300 714.949 -54.9174 33.6707 -54.9174 634.818 27.6863 17.4941 28.0387 -1437.59 GPRESSAVG: 627300 703.551 -59.5875 34.4241 -52.8167 636.873 23.6209 23.7116 26.9686 -1427.93 ENERGY: 627300 6472.2129 12347.9297 5090.9008 243.0037 -113439.4813 1037.8260 1.5495 0.0000 35065.8313 -53180.2274 307.2250 -88246.0587 -53004.3057 309.0349 -12677.0842 -418.5938 456428.0509 -29.2735 -29.1682 SMD 627400 -12.8198 -12.0518 4.33509 0 0 -363.451 PRESSURE: 627400 -11725.5 81.5723 -281.347 81.5723 -11936.5 -49.1471 -295.308 -46.0598 -13673 GPRESSURE: 627400 760.977 69.5251 -100.245 111.086 338.153 101.746 -152.07 131.773 -1398.05 PRESSAVG: 627400 613.965 -101.078 -44.7618 -101.078 511.792 106.999 -61.0855 106.078 -1130.54 GPRESSAVG: 627400 618.179 -99.0414 -36.7696 -104.544 513.291 114.437 -71.1163 106.649 -1140.61 ENERGY: 627400 6350.1552 12201.1072 5069.9758 249.0966 -112960.6526 934.7301 1.1963 0.0000 35024.0847 -53130.3066 306.8592 -88154.3913 -52952.6917 308.4423 -12445.0188 -99.6409 456807.5397 -1.5959 -3.0481 SMD 627500 -13.4929 -12.1169 4.63368 0 0 -384.266 PRESSURE: 627500 -11703.8 120.056 122.203 120.056 -11521.4 -181.199 111.932 -174.444 -13382.5 GPRESSURE: 627500 713.607 236.756 312.768 242.208 618.477 -102.048 151.51 -41.5333 -1193.29 PRESSAVG: 627500 584.473 -7.97303 -31.5146 -7.97303 551.433 84.816 -46.2543 86.6917 -1170.2 GPRESSAVG: 627500 580.875 -15.5797 -39.7378 -16.6027 547.913 79.8088 -42.0311 88.7156 -1169.05 ENERGY: 627500 6325.9634 12232.3462 5077.8219 240.2358 -113339.3406 1210.8869 0.7447 0.0000 35163.2763 -53088.0654 308.0788 -88251.3418 -52902.5795 308.3974 -12202.5944 46.2633 456238.1526 -11.4314 -13.4203 SMD 627600 -13.4113 -12.4139 3.94918 0 0 -336.777 PRESSURE: 627600 -11518.2 82.3707 151.405 82.3707 -11481.9 92.7591 150.136 102.615 -13407.5 GPRESSURE: 627600 738.434 193.844 93.1633 160.987 525.854 152.282 -41.0824 -125.203 -1387.65 PRESSAVG: 627600 662.089 46.4114 -33.6937 46.4114 462.267 76.9071 -37.302 86.9472 -1146.13 GPRESSAVG: 627600 652.978 41.136 -32.853 45.5224 452.67 80.0998 -44.7862 78.8918 -1143.77 ENERGY: 627600 6395.1621 12156.8141 5078.9012 238.9321 -113698.8558 1455.1143 0.5294 0.0000 35283.6551 -53089.7476 309.1334 -88373.4026 -52905.2187 309.4269 -12135.8501 -41.1198 456496.1913 -7.2589 -12.7074 SMD 627700 -12.7652 -12.469 3.59502 0 0 -312.24 PRESSURE: 627700 -11366.4 -559.309 270.396 -559.309 -10980.6 122.448 263.891 131.707 -12351.3 GPRESSURE: 627700 900.669 -271.099 51.0734 -319.562 874.632 68.9005 -87.4861 3.21575 -581.957 PRESSAVG: 627700 519.763 -43.0992 69.7249 -43.0992 586.16 -14.3443 64.9795 -7.06106 -1081.72 GPRESSAVG: 627700 526.039 -32.9182 70.5525 -39.4633 593.038 -15.3172 63.0818 1.5154 -1090.7 ENERGY: 627700 6320.3999 12243.7272 5083.6362 235.4886 -113145.5726 1108.5372 0.4913 0.0000 35055.6375 -53097.6546 307.1357 -88153.2921 -52914.3248 308.1544 -11566.0960 397.7814 456962.3490 8.0686 9.4584 SMD 627800 -12.5623 -12.2031 3.847 0 0 -329.817 PRESSURE: 627800 -11473.6 44.1524 22.2341 44.1524 -11902.7 294.874 12.2347 306.879 -13241.8 GPRESSURE: 627800 750.941 75.059 -47.0964 -71.8102 496.172 260.378 16.4092 317.814 -951.759 PRESSAVG: 627800 501.686 -86.6795 49.2925 -86.6795 498.078 182.893 40.7864 192.853 -1081.56 GPRESSAVG: 627800 507.793 -87.6155 55.0196 -74.5024 506.598 183.706 52.8375 190.997 -1082.75 ENERGY: 627800 6322.8803 12233.1810 5117.7414 258.9956 -113386.1097 1296.3083 1.1383 0.0000 35119.7952 -53036.0695 307.6978 -88155.8647 -52851.4700 308.6895 -12206.0090 98.4515 455937.1995 -27.2638 -22.7867 SMD 627900 -12.4656 -12.1887 4.00126 0 0 -340.604 PRESSURE: 627900 -11193.2 -103.237 45.72 -103.237 -11592.9 55.8488 32.7962 70.0452 -13225.2 GPRESSURE: 627900 811.305 -220.001 223.681 -147.807 1006.61 434.193 110.488 45.051 -927.164 PRESSAVG: 627900 595.991 -68.1205 230.336 -68.1205 466.418 119.428 219.451 133.174 -1088.93 GPRESSAVG: 627900 583.202 -67.3336 232.877 -81.0226 465.338 116.652 212.24 135.059 -1082.04 ENERGY: 627900 6270.0368 12215.4901 5104.2787 248.1546 -113359.4603 1393.7274 1.4659 0.0000 35186.8070 -52939.4999 308.2849 -88126.3068 -52753.2785 308.9130 -12003.7867 296.9156 455661.4462 -8.8393 -11.1677 SMD 628000 -12.9532 -11.9477 4.15863 0 0 -351.608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 628000 -11316.7 -153.031 -79.3724 -153.031 -12017.9 71.1799 -85.8125 79.9932 -13150.8 GPRESSURE: 628000 682.178 -97.2903 22.0106 -20.3787 288.967 28.9781 -32.5258 161.106 -1222.85 PRESSAVG: 628000 577.562 -45.7149 81.3067 -45.7149 640.662 152.151 72.6896 163.773 -1161.7 GPRESSAVG: 628000 577.156 -48.4397 71.4492 -36.6875 634.497 164.396 73.0985 150.008 -1162.7 TIMING: 628000 CPU: 14594.4, 0.023245/step Wall: 14594.4, 0.023245/step, 34.6868 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 628000 6372.1505 12221.3857 5123.2220 249.8649 -113255.0344 1097.6584 1.2749 0.0000 35324.2133 -52865.2647 309.4888 -88189.4781 -52681.7172 309.7153 -12161.7997 -83.9016 457038.4622 18.8403 16.3176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 628000 WRITING COORDINATES TO DCD FILE AT STEP 628000 WRITING COORDINATES TO RESTART FILE AT STEP 628000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 628000 FINISHED WRITING RESTART VELOCITIES SMD 628100 -13.7258 -12.1803 4.67606 0 0 -387.628 PRESSURE: 628100 -11468.3 -232.665 104.672 -232.665 -11672.9 291.825 99.9434 305.674 -13154.5 GPRESSURE: 628100 825.818 -143.62 -172.454 -94.1134 541.454 292.335 206.021 256.633 -1202.17 PRESSAVG: 628100 584.569 -99.5738 100.619 -99.5738 501.481 81.6943 96.0936 91.9535 -1159.48 GPRESSAVG: 628100 597.266 -97.325 106.497 -95.242 499.808 72.7819 95.7609 93.3832 -1153.34 ENERGY: 628100 6366.4662 12116.2663 5085.2346 262.1860 -113446.5494 1271.1836 1.9623 0.0000 35338.7633 -53004.4870 309.6163 -88343.2504 -52818.1831 308.7490 -12098.5410 55.0359 456489.3771 -24.4757 -18.7548 SMD 628200 -13.5151 -12.0185 4.28913 0 0 -360.814 PRESSURE: 628200 -11467.9 -2.29245 420.432 -2.29245 -11797.5 -119.569 409.375 -111.603 -12889.8 GPRESSURE: 628200 606.735 2.27152 436.275 58.7789 379.145 16.8106 346.649 49.7126 -963.463 PRESSAVG: 628200 599.002 -25.0063 48.6755 -25.0063 514.802 137.154 37.3796 150.776 -1006.44 GPRESSAVG: 628200 593.639 -19.036 51.599 -28.5791 516.822 135.992 35.1984 160.584 -1006.27 ENERGY: 628200 6357.8310 12213.4274 5061.3703 249.3623 -113274.1680 1174.7294 2.2304 0.0000 35220.5455 -52994.6716 308.5805 -88215.2171 -52813.6566 309.2606 -12051.7417 7.4723 456430.6298 35.7883 34.7316 LDB: ============= START OF LOAD BALANCING ============== 14643.4 LDB: ============== END OF LOAD BALANCING =============== 14643.4 SMD 628300 -13.4421 -11.8918 4.16261 0 0 -352.092 PRESSURE: 628300 -11394.1 39.1739 85.2887 39.1739 -11624.2 451.542 69.0929 464.583 -13052.7 GPRESSURE: 628300 786.277 216.384 30.6044 133.198 437.572 240.09 33.3241 106.737 -1354.83 PRESSAVG: 628300 617.822 -7.31239 102.093 -7.31239 494.819 203.187 85.9507 214.013 -1078.27 GPRESSAVG: 628300 615.492 -16.518 99.1302 -13.3211 493.864 197.089 92.3681 214.143 -1076.62 ENERGY: 628300 6406.5860 12170.2135 5041.9349 259.4582 -113400.4751 1139.3119 2.4418 0.0000 35359.3436 -53021.1852 309.7966 -88380.5288 -52840.6617 309.1148 -12023.6656 -43.6615 457029.8344 11.4571 10.9107 LDB: ============= START OF LOAD BALANCING ============== 14645.8 LDB: TIME 14645.8 LOAD: AVG 1.53891 MAX 1.58668 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25584 LDB: TIME 14645.8 LOAD: AVG 1.53891 MAX 1.58668 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25584 LDB: ============== END OF LOAD BALANCING =============== 14645.8 SMD 628400 -13.4225 -12.0624 4.50112 0 0 -375.681 PRESSURE: 628400 -11074.4 -123.061 -144.934 -123.061 -11177.6 615.565 -166.701 628.199 -12515 GPRESSURE: 628400 787.468 -116.769 -145.436 -38.5245 854.866 248.409 -93.6933 341.075 -1094.47 PRESSAVG: 628400 598.897 65.6304 27.1586 65.6304 457.835 96.8003 10.8797 106.019 -1075.67 GPRESSAVG: 628400 606.291 69.5325 22.3359 78.5449 455.318 99.8885 5.23288 105.354 -1080.09 ENERGY: 628400 6309.1114 12303.3103 5027.2110 244.2827 -113230.9871 1052.8641 3.3750 0.0000 35278.2490 -53012.5836 309.0861 -88290.8326 -52830.3833 309.4926 -11588.9840 182.6216 456759.5791 -6.3127 -6.1609 SMD 628500 -12.9617 -11.7447 4.72831 0 0 -391.536 PRESSURE: 628500 -11504.4 -191.822 -241.831 -191.822 -12043.6 339.231 -252.609 356.249 -12772.7 GPRESSURE: 628500 388.094 -152.945 11.9262 -23.7894 200.618 287.905 23.88 167.141 -976.91 PRESSAVG: 628500 535.3 8.60371 -46.808 8.60371 471.582 132.084 -66.6927 147.042 -1043.2 GPRESSAVG: 628500 539.945 9.83783 -41.9637 1.6612 476.479 136.065 -65.8 147.733 -1038.98 ENERGY: 628500 6403.9785 12244.5131 5109.2380 248.7356 -113451.3538 1127.1856 2.2955 0.0000 35224.8094 -53090.5981 308.6179 -88315.4075 -52913.3448 309.4644 -12106.9077 -129.3994 457212.0937 -12.1046 -7.5173 SMD 628600 -13.3438 -11.7861 4.79025 0 0 -395.909 PRESSURE: 628600 -11704.2 -14.4626 -34.9949 -14.4626 -12215.8 273.695 -49.2223 289.567 -13754.9 GPRESSURE: 628600 484.903 36.0338 205.669 -28.7139 401.506 72.1228 -10.4763 261.557 -1256.62 PRESSAVG: 628600 542.119 -56.2249 -23.6036 -56.2249 582.736 84.0751 -38.6876 100.332 -1050.86 GPRESSAVG: 628600 539.013 -57.6201 -35.2048 -67.5924 584.552 84.4842 -31.3579 105.876 -1043.75 ENERGY: 628600 6465.8421 12194.2997 5073.1578 264.4286 -113456.7619 1338.6033 1.6061 0.0000 35129.5802 -52989.2442 307.7835 -88118.8244 -52803.0732 309.3929 -12558.3236 -123.4054 457315.5094 24.6657 26.6050 SMD 628700 -13.313 -12.3981 4.80244 0 0 -396.825 PRESSURE: 628700 -11812.1 247.186 55.0862 247.186 -12300 347.682 47.4455 360.862 -13295.5 GPRESSURE: 628700 539.053 67.9183 -40.057 -8.95935 289.918 117.122 14.9328 328.163 -1050.88 PRESSAVG: 628700 530.095 -75.4526 -22.7623 -75.4526 502.155 123.419 -32.494 137.649 -1043.07 GPRESSAVG: 628700 527.711 -81.052 -8.69246 -58.3234 499.64 124.32 -50.7768 128.254 -1047.64 ENERGY: 628700 6425.9008 12211.9226 5023.4852 239.4917 -113320.0043 1237.3442 0.8513 0.0000 35227.6364 -52953.3721 308.6426 -88181.0085 -52775.2272 309.0385 -12469.1985 -73.9694 458073.7821 -3.6057 -6.7618 SMD 628800 -13.2597 -11.679 4.65999 0 0 -386.997 PRESSURE: 628800 -11729.6 -88.8994 -191.908 -88.8994 -11353.1 -105.164 -200.608 -94.4362 -13173.9 GPRESSURE: 628800 651.614 -103.758 -280.659 -177.547 806.663 -69.0399 -162.539 -120.117 -922.231 PRESSAVG: 628800 545.642 4.83043 -31.6001 4.83043 525.595 130.349 -40.0477 143.939 -1157.67 GPRESSAVG: 628800 545.485 20.5909 -48.1112 -4.75747 526.955 126.269 -19.9831 141.895 -1165.4 ENERGY: 628800 6478.0589 12182.5236 5075.2276 253.5557 -113459.2781 1401.5455 0.6476 0.0000 35160.5569 -52907.1623 308.0549 -88067.7192 -52726.2650 308.9564 -12085.5202 178.6821 457277.5672 -28.8107 -30.9866 SMD 628900 -13.0434 -11.5206 4.44728 0 0 -372.288 PRESSURE: 628900 -11233.2 159.279 -85.2551 159.279 -11466.9 7.45508 -92.4524 9.44016 -13303 GPRESSURE: 628900 735.65 -21.3795 6.45577 -168.258 471.201 -73.838 -53.4258 -170.586 -1226.98 PRESSAVG: 628900 586.99 -16.1754 -14.8703 -16.1754 642.396 123.282 -22.4386 128.792 -1115.6 GPRESSAVG: 628900 588.139 -16.1477 -11.7731 -20.3438 637.019 125.83 -30.0356 142.346 -1117.47 ENERGY: 628900 6362.5743 12294.3725 5022.0753 274.9554 -113326.0385 1373.2411 0.5881 0.0000 35171.4622 -52826.7696 308.1505 -87998.2318 -52644.5207 309.6311 -12001.0201 -6.7086 456860.0089 37.9284 35.8964 SMD 629000 -12.6966 -11.8764 4.64047 0 0 -385.78 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 629000 -12080.3 -221.088 -188.74 -221.088 -12267.2 32.7451 -183.232 39.3782 -13248.8 GPRESSURE: 629000 258.733 -183.667 -112.16 -15.7809 13.4135 71.0655 -68.5658 201.972 -1327.13 PRESSAVG: 629000 701.102 8.67353 -10.3419 8.67353 495.002 72.5137 -13.0086 76.1438 -1144.45 GPRESSAVG: 629000 695.648 -1.73365 -2.14202 9.43892 498.683 74.1398 -2.26301 60.5446 -1140.39 TIMING: 629000 CPU: 14617.6, 0.0231664/step Wall: 14617.6, 0.0231664/step, 34.5629 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 629000 6371.3093 12225.9151 5070.6668 235.8929 -113577.9889 1371.2986 0.2792 0.0000 35376.1574 -52926.4697 309.9439 -88302.6271 -52736.1770 310.3828 -12532.1031 -351.6605 456397.8752 17.2189 17.9806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 629000 WRITING COORDINATES TO DCD FILE AT STEP 629000 WRITING COORDINATES TO RESTART FILE AT STEP 629000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 629000 FINISHED WRITING RESTART VELOCITIES SMD 629100 -12.7544 -11.6454 4.67317 0 0 -388.121 PRESSURE: 629100 -11263.2 -73.8742 -393.189 -73.8742 -11307 55.3987 -393.3 68.7922 -12838 GPRESSURE: 629100 806.346 81.5751 -410.895 -75.1621 675.769 16.405 -282.495 87.8543 -965.566 PRESSAVG: 629100 593.932 26.2724 8.55841 26.2724 490.766 102.087 15.6195 111.748 -1025.47 GPRESSAVG: 629100 597.969 32.1892 0.51033 28.6541 492.387 94.7288 22.5672 130.036 -1032.19 ENERGY: 629100 6310.5586 12218.8398 5132.2658 239.6906 -113191.7808 1270.0590 1.0370 0.0000 35164.3619 -52854.9681 308.0883 -88019.3300 -52666.2137 309.3329 -11802.7443 172.1832 457186.6857 19.7423 19.3894 SMD 629200 -12.4489 -11.4557 4.63149 0 0 -385.295 PRESSURE: 629200 -11353.3 254.425 -180.909 254.425 -11681.2 48.9206 -190.527 54.2162 -13036.7 GPRESSURE: 629200 1024.63 369.29 32.0685 376.553 601.288 182.457 -151.019 191.389 -1151.14 PRESSAVG: 629200 627.474 13.5786 -25.5013 13.5786 477.369 42.7011 -34.0602 52.2239 -1143.79 GPRESSAVG: 629200 631.579 1.46003 -16.4811 16.0443 471.941 49.2659 -63.0966 40.1291 -1141.94 ENERGY: 629200 6295.2842 12183.4019 5092.7661 253.4365 -113635.7161 1592.2386 0.8380 0.0000 35317.1846 -52900.5662 309.4272 -88217.7508 -52715.6876 309.1996 -12023.7272 158.2607 457064.7835 -12.9823 -12.8079 SMD 629300 -12.4798 -11.4334 4.58322 0 0 -382.011 PRESSURE: 629300 -11697.6 -12.5411 -290.58 -12.5411 -11401.2 -34.9113 -297.146 -24.2885 -13031.7 GPRESSURE: 629300 667.559 58.913 -79.1385 60.2029 756.133 -17.7639 -58.4097 48.3134 -996.85 PRESSAVG: 629300 581.966 -48.3534 -122.797 -48.3534 567.615 55.5619 -129.923 63.6888 -1150.19 GPRESSAVG: 629300 579.833 -40.6178 -122.177 -45.5807 567.735 56.4203 -116.931 58.9186 -1146.01 ENERGY: 629300 6398.3670 12219.2421 5118.9594 249.2434 -113534.3719 1538.2418 0.9866 0.0000 35075.8129 -52933.5186 307.3125 -88009.3315 -52749.3499 309.5224 -12043.5194 142.2804 457701.2631 -0.2019 0.5202 SMD 629400 -12.7359 -11.6451 4.55494 0 0 -380.116 PRESSURE: 629400 -12070.6 132.028 -210.999 132.028 -11441.5 31.3634 -220.317 46.6675 -13240 GPRESSURE: 629400 459.583 2.59328 -259.562 60.9672 711.966 68.2644 -287.641 164.322 -1143.18 PRESSAVG: 629400 551.216 24.8826 -65.9409 24.8826 607.091 -31.5802 -70.2361 -16.8768 -1136.34 GPRESSAVG: 629400 553.578 24.6753 -65.4975 12.7599 609.965 -34.8579 -65.8642 -11.1571 -1136.06 ENERGY: 629400 6351.1718 12216.3312 5044.7502 238.0488 -113657.6322 1619.8853 0.9915 0.0000 35257.4256 -52929.0278 308.9036 -88186.4534 -52747.4370 309.1368 -12250.6953 9.4580 457497.3781 7.3211 9.1603 SMD 629500 -13.0667 -11.8258 4.16187 0 0 -352.875 PRESSURE: 629500 -12248.8 -3.65603 331.909 -3.65603 -12035.5 168.488 316.388 175.214 -13377 GPRESSURE: 629500 134.821 43.5619 -53.0325 -198.147 145.718 33.8904 -151.808 101.122 -1363.28 PRESSAVG: 629500 520.252 73.7954 86.5555 73.7954 645.638 40.0956 73.1397 52.2695 -1099.77 GPRESSAVG: 629500 515.427 63.2806 86.2269 80.8035 647.357 34.0934 62.577 51.1744 -1105.43 ENERGY: 629500 6331.7005 12255.2253 5066.5636 237.3548 -113483.0830 1288.4857 1.1935 0.0000 35294.6680 -53007.8915 309.2299 -88302.5595 -52820.8431 309.4258 -12553.7806 -360.9119 457722.8147 22.0389 19.1172 SMD 629600 -13.3222 -12.327 4.3215 0 0 -364.035 PRESSURE: 629600 -11950.8 259.272 260.613 259.272 -11710.4 465.057 246.954 470.88 -13247.7 GPRESSURE: 629600 108.799 99.1808 35.7727 111.184 495.552 303.591 -4.95473 78.6566 -1293.61 PRESSAVG: 629600 518.036 -35.42 -2.75244 -35.42 680.062 198.429 -19.0666 205.659 -1154.26 GPRESSAVG: 629600 511.557 -35.9094 -8.74324 -44.0309 685.269 207.701 -9.00042 196.096 -1147.15 ENERGY: 629600 6362.3798 12212.0746 5052.9729 227.9283 -113449.8762 1313.9126 0.8412 0.0000 35272.5476 -53007.2192 309.0361 -88279.7668 -52821.1171 309.6030 -12302.9689 -229.7541 458036.8259 14.6116 16.5582 SMD 629700 -13.3443 -12.5185 4.44989 0 0 -373.025 PRESSURE: 629700 -11929.4 106.636 -103.846 106.636 -11822.7 294.016 -111.587 300.302 -13298.6 GPRESSURE: 629700 259.834 -86.6891 -147.664 -7.67504 448.998 323.657 -193.537 309.594 -1461.59 PRESSAVG: 629700 491.734 48.7795 45.9265 48.7795 514.266 159.968 37.1483 168.613 -1082.14 GPRESSAVG: 629700 494.169 46.737 57.9503 59.2482 510.301 157.673 29.2116 181.689 -1085.38 ENERGY: 629700 6307.1551 12305.6700 5059.3510 253.8743 -113391.1625 1279.4127 0.8199 0.0000 35236.2933 -52948.5860 308.7185 -88184.8794 -52764.1594 309.1613 -12350.2109 -250.9205 457205.0352 -25.3807 -26.9703 SMD 629800 -13.462 -12.2919 4.33575 0 0 -365.164 PRESSURE: 629800 -11456.8 243.531 76.8931 243.531 -11407.9 208.269 78.9959 198.525 -12712.7 GPRESSURE: 629800 798.874 68.4202 -47.6637 -34.4894 854.709 202.493 25.0036 143.334 -962.8 PRESSAVG: 629800 532.77 -46.3551 -23.8586 -46.3551 684.285 87.906 -24.6875 83.1351 -1157.56 GPRESSAVG: 629800 538.668 -39.4588 -26.6261 -49.9248 680.721 88.5527 -20.6979 73.8151 -1161.11 ENERGY: 629800 6303.9325 12164.5833 5039.6604 224.9135 -113598.2472 1521.4244 0.8159 0.0000 35440.3043 -52902.6128 310.5059 -88342.9172 -52713.9032 309.8444 -11859.1338 230.2609 456901.1346 19.8328 19.4260 SMD 629900 -13.3595 -12.5192 4.58765 0 0 -382.736 PRESSURE: 629900 -11835.2 189.808 304.837 189.808 -11340.9 188.402 311.875 190.305 -13631 GPRESSURE: 629900 351.818 -34.5413 59.4175 -206.545 521.97 229.423 219.513 252.764 -1565.91 PRESSAVG: 629900 534.201 -30.8316 31.1356 -30.8316 529.616 89.7166 36.8154 86.0944 -1229.09 GPRESSAVG: 629900 530.523 -27.3271 31.3266 -24.062 533.269 87.9939 37.8384 95.089 -1219.89 ENERGY: 629900 6472.4517 12273.0609 5076.6035 244.1903 -113437.2400 1228.2468 0.2497 0.0000 35212.5639 -52929.8731 308.5106 -88142.4370 -52752.1426 309.7631 -12269.0218 -230.7065 457363.5388 -55.0921 -52.0335 SMDTITLE: TS CURRENT_POSITION FORCE SMD 630000 -13.4419 -12.2181 4.49433 0 0 -376.321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 630000 -11837.8 -22.4085 -65.7873 -22.4085 -11659.3 -164.137 -63.9133 -155.365 -13347.9 GPRESSURE: 630000 411.625 -29.263 -47.0336 -68.622 322.612 -127.997 -62.0429 73.0924 -1185.37 PRESSAVG: 630000 604.607 -13.6589 65.4098 -13.6589 474.448 0.863816 71.1284 6.81066 -1070.2 GPRESSAVG: 630000 615.078 -18.0426 59.6215 -10.0955 474.166 -0.62833 70.8588 12.3878 -1074.07 TIMING: 630000 CPU: 14640.9, 0.0233157/step Wall: 14640.9, 0.0233157/step, 34.7793 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630000 6354.5927 12230.8806 5018.5372 253.0831 -113470.5083 1399.3067 0.3497 0.0000 35241.8321 -52971.9261 308.7670 -88213.7582 -52779.2268 309.2369 -12281.6821 -150.3787 457765.0390 2.9517 5.0581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 630000 WRITING COORDINATES TO DCD FILE AT STEP 630000 WRITING COORDINATES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART VELOCITIES SMD 630100 -13.4457 -12.152 4.26867 0 0 -360.712 PRESSURE: 630100 -12118.5 -235.312 33.7993 -235.312 -10964.6 -1.17393 26.0355 -6.07411 -12138 GPRESSURE: 630100 374.43 -291.161 43.9872 -221.739 1251.02 -49.949 24.1685 51.9946 -203.268 PRESSAVG: 630100 522.872 -29.3401 75.3222 -29.3401 518.064 120.653 70.6595 124.1 -1076.03 GPRESSAVG: 630100 527.042 -26.116 65.2769 -29.7828 512.402 118.592 75.5219 120.977 -1079.77 ENERGY: 630100 6263.1637 12212.1311 5019.3136 247.5112 -113849.2141 1796.1417 0.8763 0.0000 35325.4352 -52984.6414 309.4995 -88310.0766 -52797.2715 309.3403 -11740.3330 474.0605 456844.5559 -11.6975 -13.4432 SMD 630200 -13.6505 -12.1317 4.46497 0 0 -374.42 PRESSURE: 630200 -12634.2 -174.208 363.286 -174.208 -12515.2 171.409 354.785 176.967 -13536.7 GPRESSURE: 630200 -83.8082 52.3551 165.264 3.47142 -101.7 277.244 251.608 36.2488 -1344.07 PRESSAVG: 630200 480.456 -24.8359 160.862 -24.8359 564.412 -47.0026 155.52 -41.5094 -1020.2 GPRESSAVG: 630200 471.463 -22.7355 170.307 -31.4589 568.062 -42.4959 151.109 -37.8635 -1024.36 ENERGY: 630200 6353.7822 12235.4399 5045.2101 232.2313 -113265.1448 1268.9632 0.9034 0.0000 35197.4285 -52931.1862 308.3780 -88128.6147 -52734.6478 309.5101 -12895.3759 -509.8589 459308.7279 8.2235 5.0553 SMD 630300 -13.7256 -11.6785 4.7587 0 0 -394.898 PRESSURE: 630300 -12158.5 -189.343 333.227 -189.343 -11404.7 -113.452 320.611 -119.731 -13147.2 GPRESSURE: 630300 284.106 -124.333 270.599 -153.767 441.122 -157.778 102.08 -157.713 -1140.83 PRESSAVG: 630300 486.955 -71.2234 134.414 -71.2234 496.786 46.9669 125.125 47.2481 -970.731 GPRESSAVG: 630300 479.289 -68.7677 131.76 -71.7928 494.944 46.6812 126.878 41.8483 -967.763 ENERGY: 630300 6277.3526 12117.9818 5060.3869 256.5763 -113134.4234 1399.4387 1.4470 0.0000 35056.5887 -52964.6515 307.1440 -88021.2401 -52778.2796 308.3213 -12236.8124 -138.5331 459361.3432 4.3363 2.1568 SMD 630400 -13.5834 -11.0294 4.93694 0 0 -407.351 PRESSURE: 630400 -11969.3 142.736 121.623 142.736 -11904.9 133.749 110.77 123.136 -12993 GPRESSURE: 630400 463.358 -70.2758 201.238 -13.1801 233.994 229.07 -53.6891 329.498 -1158.71 PRESSAVG: 630400 429.875 18.7549 94.4654 18.7549 458.418 140.647 81.9207 131.829 -988.903 GPRESSAVG: 630400 428.021 22.9637 101.956 15.843 464.03 141.91 78.1574 125.732 -993.035 ENERGY: 630400 6400.1166 12177.9371 5067.5821 249.2531 -113431.4484 1461.8715 1.2808 0.0000 35051.4506 -53021.9566 307.0990 -88073.4071 -52843.2441 308.3928 -12289.0607 -153.7867 458321.2403 -33.5368 -33.6610 SMD 630500 -12.8715 -10.9363 4.79549 0 0 -397.593 PRESSURE: 630500 -11353.9 152.339 -203.444 152.339 -11478.9 135.417 -212.011 119.012 -12740 GPRESSURE: 630500 1147.21 100.018 -242.12 162.161 795.97 258.986 -214.634 158.638 -869.913 PRESSAVG: 630500 421.012 33.5996 24.2729 33.5996 565.421 82.3435 15.6199 70.1039 -1032.08 GPRESSAVG: 630500 427.986 23.6509 23.9367 34.0254 557.272 80.6902 16.0551 76.9771 -1028.67 ENERGY: 630500 6381.6822 12069.6853 5032.3544 247.6185 -113658.5473 1630.3267 1.6033 0.0000 35216.6123 -53078.6647 308.5461 -88295.2770 -52894.2031 308.4942 -11857.6065 357.7561 457230.6370 -15.2169 -14.4696 SMD 630600 -12.2319 -11.2627 4.46925 0 0 -374.995 PRESSURE: 630600 -11296.3 8.26979 59.616 8.26979 -11877.6 -53.8016 56.5317 -78.5286 -12537.3 GPRESSURE: 630600 525.246 41.4511 -63.6967 108.533 450.663 -95.6878 22.0335 30.0744 -762.532 PRESSAVG: 630600 551.573 136.529 111.367 136.529 415.82 96.5996 104.709 74.113 -963.432 GPRESSAVG: 630600 549.481 133.252 103.424 139.162 419.951 97.4463 106.934 70.9942 -963.693 ENERGY: 630600 6398.2214 12219.2679 5032.4331 256.3923 -113519.2987 1489.2826 1.8815 0.0000 35038.2628 -53083.5572 306.9835 -88121.8200 -52898.7144 308.0140 -11903.7493 71.1257 457497.9091 1.3203 1.9132 SMD 630700 -12.5309 -11.5874 4.26684 0 0 -361.002 PRESSURE: 630700 -11551.2 -164.757 242.961 -164.757 -11183 427.642 238.953 409.941 -12779.2 GPRESSURE: 630700 774.417 -15.3076 -30.3833 -283.271 812.268 456.534 -29.326 368.942 -568.906 PRESSAVG: 630700 535.82 94.8104 43.8625 94.8104 460.617 88.2968 42.4571 69.4483 -1055.97 GPRESSAVG: 630700 539.18 95.4675 60.1273 92.1962 453.268 94.7177 33.5476 68.6657 -1047.31 ENERGY: 630700 6397.6009 12138.0951 5013.5365 244.3348 -113536.6798 1512.2226 1.4539 0.0000 35123.7333 -53105.7028 307.7323 -88229.4361 -52919.4543 308.9947 -11837.8118 339.2596 458118.1033 -19.8454 -18.2888 SMD 630800 -13.5117 -11.5205 4.55097 0 0 -380.812 PRESSURE: 630800 -11869.8 43.2955 340.644 43.2955 -12414.6 169.951 343.461 163.851 -13228.6 GPRESSURE: 630800 212.077 -95.1334 -5.15349 106.733 -77.674 104.492 93.7259 392.861 -1317.02 PRESSAVG: 630800 717.558 43.5865 34.76 43.5865 343.548 153.69 33.3549 142.941 -996.486 GPRESSAVG: 630800 703.052 49.9975 24.8042 37.0598 360.446 151.875 45.9381 141.121 -1004.41 ENERGY: 630800 6422.5918 12185.2220 4970.2847 235.7601 -113278.6373 1183.2143 0.6964 0.0000 35192.3113 -53088.5568 308.3331 -88280.8682 -52901.9294 308.6577 -12504.2932 -394.2042 458851.6781 21.5401 19.6955 SMD 630900 -13.8673 -11.5669 4.42802 0 0 -372.339 PRESSURE: 630900 -11309.6 -76.6851 491.393 -76.6851 -11783 494.968 496.13 497.076 -12413 GPRESSURE: 630900 936.491 -53.154 142.853 -123.314 426.003 359.037 262.804 289.822 -702.22 PRESSAVG: 630900 565.527 13.5969 22.9226 13.5969 412.423 113.039 25.2728 112.506 -1091.02 GPRESSAVG: 630900 580.447 10.6755 26.1556 23.1451 399.791 106.859 21.2796 121.594 -1096.58 ENERGY: 630900 6241.4881 12269.0762 5017.9856 243.4053 -113361.2506 1304.1593 0.5443 0.0000 35247.0009 -53037.5909 308.8123 -88284.5918 -52846.3601 308.4592 -11835.2122 220.0915 458123.3185 -37.6894 -38.7804 SMD 631000 -13.5247 -11.837 4.21107 0 0 -357.335 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 631000 -11386 151.181 -34.2982 151.181 -11722 59.5561 -34.2963 55.8509 -13005 GPRESSURE: 631000 480.001 198.693 30.2966 11.8312 595.494 102.016 -47.9359 149.16 -1100.99 PRESSAVG: 631000 691.575 5.39179 99.098 5.39179 407.37 -42.8395 101.132 -46.3635 -1089.65 GPRESSAVG: 631000 696.472 -1.87484 96.8606 5.49524 401.12 -44.4384 96.0703 -49.7339 -1080.25 TIMING: 631000 CPU: 14664.3, 0.0233459/step Wall: 14664.3, 0.0233459/step, 34.8178 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 631000 6398.5905 12219.1770 5014.5851 230.4058 -112961.7672 1204.6774 0.6218 0.0000 34836.5593 -53057.1502 305.2163 -87893.7095 -52883.4403 308.5830 -12037.6638 -8.4996 458535.2098 3.0999 5.7788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 631000 WRITING COORDINATES TO DCD FILE AT STEP 631000 WRITING COORDINATES TO RESTART FILE AT STEP 631000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 631000 FINISHED WRITING RESTART VELOCITIES SMD 631100 -13.6759 -11.6682 4.21025 0 0 -357.348 PRESSURE: 631100 -12159.3 146.618 209.221 146.618 -12535.6 -117.452 202.23 -111.308 -13195.8 GPRESSURE: 631100 45.7387 -144.709 279.472 5.4271 -284.54 -71.8483 209.991 70.6667 -1304.81 PRESSAVG: 631100 559.449 74.3963 113.952 74.3963 377.95 110.645 112.642 111.255 -908.429 GPRESSAVG: 631100 554.383 86.7896 107.123 66.2112 391.307 120.4 115.297 104.955 -912.855 ENERGY: 631100 6335.3574 12284.2471 5035.7090 246.1721 -113243.2955 1204.5629 1.7821 0.0000 35074.0122 -53061.4525 307.2967 -88135.4647 -52875.3353 307.8910 -12630.2527 -514.5381 458015.6003 9.6566 10.9448 SMD 631200 -13.8514 -11.8841 4.49541 0 0 -377.23 PRESSURE: 631200 -12000 162.796 256.231 162.796 -11837.6 -181.925 258.412 -168.026 -12831.5 GPRESSURE: 631200 645.792 105.022 378.741 -70.6642 545.919 -36.3293 215.17 17.1999 -1188.77 PRESSAVG: 631200 492.855 -11.0028 83.0343 -11.0028 455.343 24.6215 78.2677 35.7323 -979.728 GPRESSAVG: 631200 492.336 -19.2721 91.6733 -4.91848 451.193 22.5647 69.4205 45.2812 -979.676 ENERGY: 631200 6347.1805 12121.5564 5024.7181 231.2857 -113605.0346 1524.9405 0.6891 0.0000 35252.6369 -53102.0274 308.8617 -88354.6642 -52923.2337 308.5911 -12223.0466 0.9812 458380.2387 -10.5102 -12.0489 SMD 631300 -13.9023 -11.7161 4.37167 0 0 -368.702 PRESSURE: 631300 -11293.7 144.143 -86.6422 144.143 -12171.7 278.594 -84.0046 300.626 -12888.6 GPRESSURE: 631300 721.095 -147.771 18.1362 -25.7646 131.574 152.615 110.631 296.327 -1088.23 PRESSAVG: 631300 543.154 11.371 130.932 11.371 488.236 62.2068 135.145 82.0095 -1027.11 GPRESSAVG: 631300 540.889 19.9036 123.512 13.4499 488.745 60.7475 139.758 79.0075 -1024.38 ENERGY: 631300 6505.5831 12230.0872 5078.0128 232.9207 -113414.4287 1462.1031 1.1368 0.0000 34763.3854 -53141.1997 304.5752 -87904.5851 -52963.4757 308.2689 -12118.0006 -78.5188 458553.8296 1.4282 1.7515 SMD 631400 -13.8021 -11.8123 4.32526 0 0 -365.547 PRESSURE: 631400 -11082.7 -41.8473 48.4409 -41.8473 -11084.2 335.862 42.768 360.28 -12655.9 GPRESSURE: 631400 1076.44 -237.834 98.7078 -152.346 937.504 238.493 107.455 411.146 -777.284 PRESSAVG: 631400 542.75 5.48551 160.763 5.48551 434.833 139.464 157.137 164.853 -989.143 GPRESSAVG: 631400 542.354 -6.85066 153.672 -4.53458 429.461 137.453 161.845 167.594 -993.103 ENERGY: 631400 6387.8792 12196.6298 4992.6689 247.7606 -113401.3670 1472.8955 1.3806 0.0000 35018.1426 -53084.0097 306.8072 -88102.1522 -52907.6277 307.9501 -11607.6087 412.2199 456696.6756 -3.8533 -7.0960 SMD 631500 -13.5251 -12.1256 4.40758 0 0 -371.336 PRESSURE: 631500 -11103 15.5812 263.315 15.5812 -10870.9 238.288 262.115 252.257 -13231.4 GPRESSURE: 631500 1034.32 -180.149 278.572 -38.6279 1134.93 140.57 140.283 282.052 -996.762 PRESSAVG: 631500 591.616 -65.8741 73.9534 -65.8741 501.922 137.858 71.5016 155.111 -1062.73 GPRESSAVG: 631500 597.637 -61.5123 76.9355 -52.1985 501.718 141.856 74.3014 150.676 -1065.53 ENERGY: 631500 6297.8407 12215.4445 5002.5509 233.7584 -113145.7080 1181.9563 2.4498 0.0000 35085.6327 -53126.0747 307.3985 -88211.7074 -52936.6945 308.5671 -11735.0975 390.8296 456789.6055 10.2703 11.2739 SMD 631600 -13.5456 -11.9628 4.3328 0 0 -366.21 PRESSURE: 631600 -11741.3 -336.529 140.034 -336.529 -11724.5 473.87 132.852 484.409 -13695.2 GPRESSURE: 631600 233.044 -8.42514 232.299 57.1429 111.111 289.269 130.469 335.977 -1669.78 PRESSAVG: 631600 727.384 -44.9401 98.2407 -44.9401 370.576 195.182 91.7513 210.676 -1142.21 GPRESSAVG: 631600 718.628 -34.9293 115.105 -47.1754 372.619 190.428 70.2812 218.568 -1134.5 ENERGY: 631600 6344.1622 12312.6356 5051.6254 258.9537 -113238.0654 964.9818 2.2595 0.0000 35239.1523 -53064.2949 308.7435 -88303.4472 -52879.4331 308.9752 -12387.0033 -441.8743 457182.5696 -14.7492 -14.4188 SMD 631700 -13.9129 -12.0883 4.73182 0 0 -394.003 PRESSURE: 631700 -11790.2 -270.37 153.99 -270.37 -11450.9 391.37 145.566 403.423 -13248.6 GPRESSURE: 631700 503.321 -179.871 51.2841 -44.0583 486.568 104.891 54.2919 268.111 -1419.03 PRESSAVG: 631700 737.604 -69.9903 122.884 -69.9903 553.587 221.236 113.167 231.607 -1202.28 GPRESSAVG: 631700 745.32 -70.1859 103.619 -78.0369 553.832 214.609 120.126 226.659 -1208.92 ENERGY: 631700 6374.6651 12180.3418 5024.8331 236.8764 -113372.7247 1247.4146 1.4318 0.0000 35306.1678 -53000.9941 309.3307 -88307.1619 -52818.2137 309.6591 -12163.2002 -143.0472 457031.9079 29.6374 30.0778 SMD 631800 -13.9098 -12.3698 4.6871 0 0 -390.965 PRESSURE: 631800 -12014.9 -272.432 112.681 -272.432 -11307.2 -9.84145 115.399 3.00529 -13490.5 GPRESSURE: 631800 722.341 -205.656 60.2302 -190.081 760.525 112.1 8.75861 4.70467 -1191.4 PRESSAVG: 631800 680.226 -76.0389 6.16092 -76.0389 553.589 145.945 5.69876 156.8 -1262.34 GPRESSAVG: 631800 677.803 -92.1778 15.6912 -67.5096 560.403 150.331 5.31348 165.936 -1252.02 ENERGY: 631800 6381.8753 12296.5741 5040.8667 247.5116 -113468.1918 1357.6280 1.2385 0.0000 35159.7458 -52982.7519 308.0478 -88142.4976 -52804.2770 309.2600 -12270.8729 97.1557 457069.2221 -9.5067 -4.6048 SMD 631900 -13.7387 -12.1148 4.78947 0 0 -398.147 PRESSURE: 631900 -11831.1 338.311 32.4118 338.311 -11672.7 85.4131 29.4899 103.922 -13821 GPRESSURE: 631900 469.401 137.638 -107.908 206.704 361.006 153.697 -46.3606 111.956 -1527.75 PRESSAVG: 631900 734.072 -31.4013 -6.48816 -31.4013 493.086 58.0606 -9.95697 73.3273 -1307.48 GPRESSAVG: 631900 730.823 -34.6005 -8.06476 -36.6059 484.704 64.7347 4.31027 73.5194 -1305.49 ENERGY: 631900 6319.6409 12165.0510 5121.9638 250.9006 -113392.8339 1250.7833 1.7051 0.0000 35218.6000 -53064.1891 308.5635 -88282.7891 -52874.8338 308.7099 -12441.6042 -232.4491 456582.8083 -26.7739 -29.9877 SMD 632000 -13.3791 -11.6145 4.71 0 0 -392.695 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 632000 -11829.8 -88.2555 121.013 -88.2555 -11530 -323.748 114.993 -308.222 -13382.1 GPRESSURE: 632000 541.942 25.173 109.553 99.2926 485.801 -199.657 -107.473 -188.469 -1307.05 PRESSAVG: 632000 738.831 -78.6899 -21.2599 -78.6899 511.609 26.8202 -25.6956 45.0969 -1204.55 GPRESSAVG: 632000 736.717 -68.0779 -14.8411 -79.9069 520.754 28.8669 -16.1741 36.9399 -1224.28 TIMING: 632000 CPU: 14687.6, 0.0232774/step Wall: 14687.6, 0.0232774/step, 34.7092 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 632000 6318.3030 12175.7032 5033.0470 242.5623 -113199.3819 1197.5304 1.8349 0.0000 35272.7708 -52957.6303 309.0381 -88230.4010 -52774.9690 308.6192 -12247.3052 -93.1016 456731.8665 15.2965 11.0628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 632000 WRITING COORDINATES TO DCD FILE AT STEP 632000 WRITING COORDINATES TO RESTART FILE AT STEP 632000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 632000 FINISHED WRITING RESTART VELOCITIES SMD 632100 -13.3681 -11.5246 4.29966 0 0 -364.255 PRESSURE: 632100 -12033.9 -319.176 104.95 -319.176 -11969.4 115.321 102.566 129.079 -13565.1 GPRESSURE: 632100 408.138 -264.608 100.043 -168.553 386.994 -27.1333 140.518 62.3554 -1281.58 PRESSAVG: 632100 674.249 -79.2166 11.2989 -79.2166 498.669 125.231 5.8626 138.57 -1204.48 GPRESSAVG: 632100 687.177 -77.3629 5.1331 -75.7485 494.276 123.797 -1.57731 127.1 -1195.85 ENERGY: 632100 6414.0172 12125.0625 5037.4106 248.2262 -113285.0333 1174.3734 1.0959 0.0000 35337.7096 -52947.1379 309.6070 -88284.8474 -52758.2329 309.7213 -12522.8256 -162.1484 456336.6781 -10.5218 -4.7992 SMD 632200 -13.7682 -12.0415 4.1427 0 0 -353.419 PRESSURE: 632200 -11768.2 -133.865 130.673 -133.865 -12065.6 116.65 130.356 125.943 -13130.5 GPRESSURE: 632200 504.106 -63.2462 199.068 -139.814 177.103 10.3629 5.64987 93.0657 -819.13 PRESSAVG: 632200 772.787 -37.8835 110.617 -37.8835 507.1 86.0826 106.793 98.2584 -1208.38 GPRESSAVG: 632200 760.677 -44.2548 116.24 -31.8356 507.641 76.5488 101.057 104.455 -1211.92 ENERGY: 632200 6367.2560 12184.2724 5044.4451 236.9441 -113199.5359 1143.9346 0.8600 0.0000 35241.3177 -52980.5059 308.7625 -88221.8236 -52793.7358 309.2940 -12321.4430 -45.9737 455753.6708 23.8346 18.7986 LDB: ============= START OF LOAD BALANCING ============== 14736.6 LDB: ============== END OF LOAD BALANCING =============== 14736.6 SMD 632300 -14.3663 -12.1589 4.73941 0 0 -394.947 PRESSURE: 632300 -11062.4 36.6919 330.787 36.6919 -12110.9 -82.1085 337.663 -58.6468 -13314.7 GPRESSURE: 632300 853.709 138.157 263.778 63.7842 229.729 -168.863 177.431 85.9934 -1056.63 PRESSAVG: 632300 700.949 -42.977 10.8663 -42.977 491.371 113.523 15.6058 130.416 -1230.81 GPRESSAVG: 632300 697.122 -37.7716 11.6203 -45.2831 493.126 120.383 9.50233 129.334 -1233.42 ENERGY: 632300 6384.0357 12216.1613 5047.8423 242.9149 -113278.0394 1202.5704 1.9723 0.0000 35144.0281 -53038.5145 307.9101 -88182.5426 -52854.7571 308.9629 -12162.6754 8.9375 456354.8810 -12.8287 -14.3894 LDB: ============= START OF LOAD BALANCING ============== 14738.9 LDB: TIME 14738.9 LOAD: AVG 1.53285 MAX 1.58147 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25126 LDB: TIME 14738.9 LOAD: AVG 1.53285 MAX 1.58147 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25126 LDB: ============== END OF LOAD BALANCING =============== 14738.9 SMD 632400 -13.9488 -12.3552 4.57645 0 0 -383.694 PRESSURE: 632400 -11362.8 -102.272 -74.5968 -102.272 -10891.2 378.024 -76.6751 404.266 -13515.3 GPRESSURE: 632400 654.993 247.187 -80.5384 44.9149 919.116 266.804 -169.738 289.255 -1562.41 PRESSAVG: 632400 715.012 -29.7054 48.978 -29.7054 473.307 213.016 51.6614 239.046 -1230.34 GPRESSAVG: 632400 728.703 -31.767 50.966 -40.2392 463.096 223.386 54.1008 246.633 -1226.58 ENERGY: 632400 6319.1933 12169.5341 5014.3350 259.0814 -113466.8943 1342.7637 3.3038 0.0000 35409.7701 -52948.9130 310.2384 -88358.6831 -52754.7822 309.8030 -11923.0879 3.9006 455815.8572 -14.0071 -11.5942 SMD 632500 -13.5382 -11.7093 4.61799 0 0 -386.65 PRESSURE: 632500 -11181 -103.386 132.663 -103.386 -11307.7 127.548 128.575 146.657 -13301.8 GPRESSURE: 632500 590.788 44.7491 87.1885 -47.1786 557.974 -23.443 163.741 -11.1808 -1474.85 PRESSAVG: 632500 809.871 -33.773 22.1643 -33.773 569.515 132.641 17.7662 155.059 -1243.24 GPRESSAVG: 632500 808.46 -39.7703 16.1494 -29.8124 579.837 118.186 24.9691 151.16 -1247.71 ENERGY: 632500 6404.0436 12161.2262 5057.4191 242.9806 -113014.4540 966.1484 2.3095 0.0000 35189.5905 -52990.7361 308.3093 -88180.3266 -52806.7891 309.0007 -11930.1502 -108.6945 456064.1512 45.3806 46.8636 SMD 632600 -13.1902 -11.3898 4.8525 0 0 -403.013 PRESSURE: 632600 -11266.5 148.516 640.159 148.516 -11451.3 404.402 634.408 411.771 -13040.2 GPRESSURE: 632600 933.43 55.212 273.588 203.374 479.036 206.735 367.089 156.133 -1018.77 PRESSAVG: 632600 755.008 -75.2584 70.7138 -75.2584 444.065 156.134 64.7035 168.349 -1182.45 GPRESSAVG: 632600 755.37 -73.6383 63.9552 -74.6603 445.481 159.692 62.2114 172.116 -1176.48 ENERGY: 632600 6328.4302 12382.4746 4992.9516 271.8370 -113061.6130 998.6369 1.2650 0.0000 35126.0072 -52960.0104 307.7522 -88086.0176 -52775.2542 308.7792 -11919.3074 131.2317 455753.2452 5.5401 8.1235 SMD 632700 -13.2133 -11.0983 4.98688 0 0 -412.419 PRESSURE: 632700 -11056.6 -35.0883 171.857 -35.0883 -11428.9 690.373 163.002 698.696 -12994.2 GPRESSURE: 632700 1339.46 -175.065 -1.00266 -159.186 1063.75 396.137 108.027 357.135 -677.397 PRESSAVG: 632700 814.356 -77.1019 135.021 -77.1019 558.104 260.262 130.959 268.772 -1308.18 GPRESSAVG: 632700 810.856 -77.604 139.868 -78.2194 558.821 259.65 141.703 257.333 -1308.24 ENERGY: 632700 6303.6474 12101.9706 4931.6824 256.7617 -113453.3066 1360.3505 0.9955 0.0000 35551.5854 -52946.3131 311.4809 -88497.8986 -52757.4797 309.1114 -11826.5576 575.2706 454923.6815 21.4250 20.4776 SMD 632800 -13.5658 -11.6763 4.76036 0 0 -396.75 PRESSURE: 632800 -11702.9 -36.9921 86.3855 -36.9921 -12108.8 406.523 78.3124 416.668 -14243.9 GPRESSURE: 632800 330.645 -8.0114 -47.8299 -150.421 110.233 208.038 85.2245 152.151 -1920.53 PRESSAVG: 632800 878.225 -102.855 49.8868 -102.855 502.582 203.292 41.3182 211.206 -1347.95 GPRESSAVG: 632800 872.13 -85.7724 52.6627 -102.079 504.041 201.084 23.8496 220.829 -1348.02 ENERGY: 632800 6289.1513 12311.1603 5062.8698 255.2658 -113015.4034 1061.2424 1.1373 0.0000 35194.6489 -52839.9276 308.3536 -88034.5764 -52652.7028 309.4781 -12685.2050 -493.2155 457477.4247 10.9524 9.3820 SMD 632900 -13.133 -12.1463 4.60253 0 0 -385.853 PRESSURE: 632900 -11654 55.9804 236.61 55.9804 -11810.2 618.806 224.765 624.228 -13560 GPRESSURE: 632900 603.179 -6.75764 64.7471 -151.46 634.508 223.607 -51.1839 379.041 -1022.52 PRESSAVG: 632900 726.265 -90.4712 86.904 -90.4712 583.271 156.472 76.9557 166.437 -1310.75 GPRESSAVG: 632900 724.801 -103.146 89.4281 -85.1857 582.526 159.858 86.6337 163.554 -1305.46 ENERGY: 632900 6295.3549 12224.9566 5068.7809 263.5766 -113285.9275 1318.8970 1.1367 0.0000 35290.6369 -52822.5878 309.1946 -88113.2247 -52638.3962 309.6522 -12341.3974 71.7239 455937.4251 -0.4059 0.6211 SMD 633000 -13.4726 -12.0698 4.37731 0 0 -370.275 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 633000 -11585.3 194.797 335.454 194.797 -11938.8 195.833 328.728 207.715 -13511.9 GPRESSURE: 633000 547.693 282.941 -59.1094 168.703 348.273 228.851 -115.245 57.1394 -1383.7 PRESSAVG: 633000 591.198 -43.7876 -30.3471 -43.7876 568.282 127.09 -40.231 137.066 -1146.39 GPRESSAVG: 633000 593.899 -42.206 -26.4974 -47.6822 557.71 126.141 -44.022 141.634 -1150.73 TIMING: 633000 CPU: 14710.8, 0.0232548/step Wall: 14710.8, 0.0232548/step, 34.6691 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 633000 6387.8112 12321.1202 5069.3889 255.6687 -113504.2274 1438.1840 0.3867 0.0000 35179.8310 -52851.8369 308.2238 -88031.6679 -52668.5765 310.0497 -12345.3234 -162.5790 455596.1534 4.3639 0.2920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 633000 WRITING COORDINATES TO DCD FILE AT STEP 633000 WRITING COORDINATES TO RESTART FILE AT STEP 633000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 633000 FINISHED WRITING RESTART VELOCITIES SMD 633100 -13.5304 -12.4154 5.02586 0 0 -415.405 PRESSURE: 633100 -11333.6 -133.765 32.8061 -133.765 -11465.6 -116.354 24.6161 -100.032 -12947.9 GPRESSURE: 633100 796.814 74.1892 -41.2516 -143.229 732.239 45.7562 -46.5393 -110.621 -712.7 PRESSAVG: 633100 578.773 -106.163 -72.3122 -106.163 430.755 97.91 -80.7887 113.674 -1070.66 GPRESSAVG: 633100 580.775 -95.6776 -84.2118 -102.345 429.396 103.309 -76.4129 100.57 -1076.61 ENERGY: 633100 6311.1154 12099.0088 5049.7195 247.2470 -113132.1134 1144.5865 0.6016 0.0000 35408.6104 -52871.2243 310.2282 -88279.8346 -52685.1146 310.0290 -11915.6967 272.1176 456463.5510 -20.3782 -22.1463 SMD 633200 -13.6141 -12.2314 4.97119 0 0 -411.676 PRESSURE: 633200 -11546.8 -67.0853 -148.018 -67.0853 -11301.3 -157.245 -152.471 -142.9 -13106.4 GPRESSURE: 633200 543.034 -67.6115 -18.4117 -84.6019 743.604 -10.0073 -281.628 -192.803 -1258.71 PRESSAVG: 633200 626.019 -125.964 -12.9396 -125.964 478.449 101.663 -20.5072 118.157 -1043.72 GPRESSAVG: 633200 631.259 -135.862 2.77017 -131.989 485.404 94.437 -32.811 122.21 -1047.4 ENERGY: 633200 6365.3469 12268.7910 5010.6829 266.1942 -113394.4543 1260.8595 0.5869 0.0000 35201.1491 -53020.8438 308.4106 -88221.9928 -52836.4415 309.2245 -11984.8390 9.3083 457224.2721 20.2503 23.0869 SMD 633300 -13.5615 -11.818 4.71156 0 0 -393.707 PRESSURE: 633300 -11536 -151.523 272.929 -151.523 -11708.1 -51.1765 271.295 -40.0034 -13071.5 GPRESSURE: 633300 513.387 -125.108 168.664 -108.025 510.287 -32.5368 140.033 -251.864 -1055.91 PRESSAVG: 633300 578.574 -120.71 10.6561 -120.71 503.544 77.3984 9.08805 87.9881 -1143.46 GPRESSAVG: 633300 572.017 -117.924 6.99637 -124.506 499.193 71.6256 15.7454 91.5493 -1133.1 ENERGY: 633300 6374.2321 12387.6732 5062.8371 268.5602 -113564.5948 1256.4166 1.6554 0.0000 35250.7307 -52962.4895 308.8450 -88213.2202 -52779.6243 309.4173 -12105.1901 -10.7457 456608.6060 -20.4473 -20.6312 SMD 633400 -13.5842 -11.8663 4.82178 0 0 -401.435 PRESSURE: 633400 -12244.9 -158.516 220.477 -158.516 -11804.1 -25.2717 216.119 -23.419 -13150.6 GPRESSURE: 633400 63.2616 37.72 97.5232 -27.3327 224.009 61.9194 231.084 -215.899 -1501.91 PRESSAVG: 633400 593.143 -62.5837 -34.0925 -62.5837 568.366 97.8665 -35.612 103.132 -1103.49 GPRESSAVG: 633400 597.345 -58.9327 -39.0049 -54.6036 567.069 106.177 -35.4111 103.341 -1109.9 ENERGY: 633400 6389.4111 12098.8592 5033.8620 239.4443 -113248.5388 1259.5806 1.1453 0.0000 35201.7019 -53024.5344 308.4154 -88226.2363 -52838.3193 309.0977 -12399.8680 -404.8802 457513.9182 19.3406 18.1709 SMD 633500 -13.6981 -11.2511 4.73301 0 0 -395.336 PRESSURE: 633500 -11400 -408.684 -154.121 -408.684 -11783.6 47.9705 -153.449 48.2049 -13217.8 GPRESSURE: 633500 721.444 -200.506 -74.0849 -223.225 244.031 48.1577 -53.8683 130.795 -1269.41 PRESSAVG: 633500 576.591 -68.8285 -27.6166 -68.8285 512.046 -21.2636 -31.4813 -22.4198 -1002.53 GPRESSAVG: 633500 577.809 -80.6275 -19.7002 -63.468 519.247 -20.6281 -32.997 -22.2238 -998.347 ENERGY: 633500 6283.9950 12125.7320 5101.8920 251.3348 -113240.3292 1143.1645 0.5911 0.0000 35371.7816 -52961.8383 309.9056 -88333.6198 -52769.7738 308.9887 -12133.7849 -101.3116 456920.6844 28.7020 32.9031 SMD 633600 -13.2937 -11.3793 4.62243 0 0 -387.723 PRESSURE: 633600 -12048.1 -9.12906 12.9723 -9.12906 -12183.9 137.897 11.2778 141.652 -13233.3 GPRESSURE: 633600 542.255 265.035 -7.33133 -3.25056 412.047 18.2777 -176.287 67.4524 -1176.19 PRESSAVG: 633600 648.207 39.7523 29.1448 39.7523 465.419 36.4947 31.3188 39.7915 -1101.97 GPRESSAVG: 633600 639.567 41.7953 27.0163 22.7177 473.186 40.2392 38.6992 35.3445 -1091.26 ENERGY: 633600 6399.5048 12184.6880 5068.0620 238.7348 -113340.7287 1243.4222 1.8190 0.0000 35237.3902 -52967.1076 308.7281 -88204.4979 -52778.5006 309.2730 -12488.4258 -73.9634 457010.3384 3.8850 7.1649 SMD 633700 -13.2316 -11.4288 4.76008 0 0 -397.356 PRESSURE: 633700 -11611.3 -330.531 141.708 -330.531 -11837.8 -32.351 134.238 -26.7245 -13311 GPRESSURE: 633700 692.853 -260.707 213.352 -163.839 773.345 92.2115 2.4504 68.6843 -1070.24 PRESSAVG: 633700 643.956 -41.2853 84.6128 -41.2853 405.615 39.1478 82.9394 45.2688 -1148.72 GPRESSAVG: 633700 645.117 -37.0338 84.2555 -27.7672 400.378 26.3171 82.4114 48.8195 -1156.95 ENERGY: 633700 6502.7331 12224.8104 5057.7429 238.3441 -113508.9218 1394.4472 2.0863 0.0000 35129.6077 -52959.1501 307.7838 -88088.7578 -52784.8889 309.4372 -12253.3631 131.9861 457338.3643 -33.0481 -37.1507 SMD 633800 -12.9639 -11.503 4.748 0 0 -396.586 PRESSURE: 633800 -11474.5 13.1506 163.68 13.1506 -11959.9 -166.62 157.387 -156.689 -13459.5 GPRESSURE: 633800 371.428 57.7912 14.9018 19.7188 303.34 14.1556 64.5749 -105.109 -1157.74 PRESSAVG: 633800 710.707 -81.6346 148.747 -81.6346 468.892 -29.9864 140.688 -23.4159 -1062.7 GPRESSAVG: 633800 714.365 -87.6016 152.844 -98.1689 463.828 -21.7108 137.419 -20.2941 -1068.52 ENERGY: 633800 6408.4826 12180.2281 4989.8690 232.2776 -113221.6872 1277.4498 1.2483 0.0000 35077.3072 -53054.8245 307.3255 -88132.1317 -52878.2124 308.6485 -12297.9598 -160.9899 456652.9857 38.9655 36.5589 SMD 633900 -13.068 -11.3935 4.56573 0 0 -383.992 PRESSURE: 633900 -11306.9 -67.1472 -53.1479 -67.1472 -12165.1 308.139 -50.7208 315.564 -13198.8 GPRESSURE: 633900 569.999 -19.3748 -29.8586 -19.643 542.624 464.598 -159.61 103.163 -1183.3 PRESSAVG: 633900 707.681 -18.174 -13.7238 -18.174 478.45 -0.90113 -16.237 7.33561 -1199.13 GPRESSAVG: 633900 709.554 -8.62701 -24.0577 -15.5634 476.473 -3.88935 -19.2748 -4.47325 -1196.12 ENERGY: 633900 6439.3116 12128.8464 5083.9643 256.4574 -113250.5968 1091.5272 0.4087 0.0000 35094.9809 -53155.1002 307.4804 -88250.0811 -52975.4386 308.4254 -12223.5782 -23.5588 457205.3406 -4.3319 -3.3637 SMD 634000 -13.0476 -11.4767 4.51668 0 0 -380.653 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 634000 -10629.2 318.672 131.403 318.672 -11448.4 159.905 131.333 156.732 -13123.9 GPRESSURE: 634000 1484.74 100.805 11.8022 97.9865 846.087 202.733 162.827 108.754 -719.307 PRESSAVG: 634000 606.825 -1.05349 84.2408 -1.05349 431.047 45.7689 84.6173 49.0343 -1114.75 GPRESSAVG: 634000 601.911 -10.1734 94.2489 2.09217 437.519 49.5797 91.7911 54.6591 -1105.82 TIMING: 634000 CPU: 14734.2, 0.0233929/step Wall: 14734.2, 0.0233929/step, 34.8684 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 634000 6355.8222 12161.4020 5009.3170 241.4629 -113342.3108 1274.6486 0.5039 0.0000 35190.7145 -53108.4397 308.3192 -88299.1542 -52925.1584 308.2411 -11733.8540 537.1723 456008.7543 -25.6250 -22.1292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 634000 WRITING COORDINATES TO DCD FILE AT STEP 634000 WRITING COORDINATES TO RESTART FILE AT STEP 634000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 634000 FINISHED WRITING RESTART VELOCITIES SMD 634100 -13.0674 -11.8037 4.44693 0 0 -375.877 PRESSURE: 634100 -11696.5 24.1543 178.281 24.1543 -11359.9 418.035 174.581 409.663 -13754.3 GPRESSURE: 634100 470.997 21.4867 162.027 -13.7464 591.149 325.507 264.611 31.1244 -1474.58 PRESSAVG: 634100 686.448 -86.2039 63.598 -86.2039 374.241 74.8243 62.7449 67.0261 -1092.19 GPRESSAVG: 634100 692.156 -92.9359 56.3583 -81.6989 370.429 73.8644 60.7912 71.5844 -1103.06 ENERGY: 634100 6293.8108 12162.1635 5004.8316 245.4389 -113504.7464 1347.3496 0.9315 0.0000 35346.6931 -53103.5274 309.6857 -88450.2205 -52910.9336 308.4861 -12270.2448 -137.4781 456687.0951 -10.4995 -13.4932 SMD 634200 -12.7241 -12.149 4.38701 0 0 -371.783 PRESSURE: 634200 -11682.8 350.063 80.0899 350.063 -11830.7 -141.1 73.5894 -134.91 -13813.9 GPRESSURE: 634200 380.299 95.4173 124.217 178.868 312.111 -98.0657 -8.75641 -346.652 -1473.23 PRESSAVG: 634200 751.907 34.7301 98.8976 34.7301 456.337 -9.0703 94.9578 -8.94431 -1123.7 GPRESSAVG: 634200 748.293 47.2531 90.6031 39.7538 453.904 -1.4488 93.2302 -8.96003 -1114.99 ENERGY: 634200 6388.9173 12191.8721 5023.6072 240.7275 -113480.0319 1277.6498 0.6433 0.0000 35226.6026 -53130.0120 308.6336 -88356.6147 -52942.0489 308.4176 -12442.4783 -260.2722 456325.2108 28.1825 29.0705 SMD 634300 -13.0207 -11.7217 4.83045 0 0 -402.662 PRESSURE: 634300 -11194.4 345.106 50.3135 345.106 -11798.7 -76.5543 45.2699 -69.3441 -12646 GPRESSURE: 634300 642.271 69.3026 145.989 80.2777 383.883 -266.46 24.3897 -174.928 -913.68 PRESSAVG: 634300 620.374 97.149 44.4049 97.149 402.109 -33.3541 38.3164 -28.054 -1094.43 GPRESSAVG: 634300 621.612 88.1795 55.1646 82.6514 416.306 -41.6014 34.6882 -21.6524 -1099.69 ENERGY: 634300 6383.3034 12129.6991 5068.6044 247.4485 -113192.9938 1229.3865 0.4243 0.0000 35148.4773 -52985.6505 307.9491 -88134.1278 -52799.6049 308.6594 -11879.6987 37.4915 456928.0745 -23.9808 -20.5904 SMD 634400 -13.3814 -11.2126 4.9179 0 0 -408.807 PRESSURE: 634400 -11120.8 158.518 -297.935 158.518 -11662.9 216.59 -304.263 221.281 -12778.2 GPRESSURE: 634400 824.241 -57.8314 -203.802 110.816 691.893 155.687 -71.1141 39.6668 -887.948 PRESSAVG: 634400 749.386 61.2555 51.789 61.2555 416.927 41.6417 46.2287 49.992 -1153.6 GPRESSAVG: 634400 743.985 65.9401 49.4426 68.2894 412.366 40.0703 53.0827 54.5169 -1150.8 ENERGY: 634400 6517.1596 12168.9116 4997.1302 245.8687 -113342.8295 1263.5786 0.2650 0.0000 35186.4588 -52963.4569 308.2819 -88149.9157 -52782.5989 308.7708 -11853.9450 209.3952 456460.0824 4.2383 1.8488 SMD 634500 -12.9849 -10.9943 4.7461 0 0 -396.941 PRESSURE: 634500 -11160.4 134.017 -80.3995 134.017 -11829.8 284.516 -91.88 286.648 -13501.7 GPRESSURE: 634500 1039.47 132.817 -106.696 12.6663 658.38 241.879 -236.469 45.221 -1403.11 PRESSAVG: 634500 634.72 95.4305 99.8757 95.4305 484.09 120.903 90.1782 124.117 -1167.69 GPRESSAVG: 634500 650.669 94.9996 98.4517 91.4041 480.779 119.025 81.5752 113.472 -1172.43 ENERGY: 634500 6518.9971 12319.7389 4974.5311 249.7042 -113188.9442 1235.0427 0.8727 0.0000 35030.1188 -52859.9386 306.9121 -87890.0575 -52682.9399 308.9263 -12163.9698 98.2456 457328.5944 -16.2925 -13.6610 SMD 634600 -12.4744 -11.2784 4.6549 0 0 -390.673 PRESSURE: 634600 -11091.8 333.351 51.3612 333.351 -11462 -176.047 36.0393 -178.984 -13254.3 GPRESSURE: 634600 851.153 58.0493 -28.1299 277.578 662.071 -223.878 129.488 -129.87 -1217.85 PRESSAVG: 634600 770.818 116.333 -52.203 116.333 505.279 64.0744 -65.9394 63.8488 -1298.64 GPRESSAVG: 634600 765.799 117.939 -49.8696 117.242 499.755 64.3455 -67.1399 66.1698 -1291.42 ENERGY: 634600 6394.6898 12271.1998 5021.7229 262.4769 -113593.4566 1490.4689 1.4983 0.0000 35234.0289 -52917.3710 308.6986 -88151.3999 -52731.5914 308.7964 -11936.0190 98.4587 455322.5798 -7.5143 -8.6230 SMD 634700 -12.4805 -11.4076 4.41654 0 0 -374.182 PRESSURE: 634700 -11533 0.329695 -74.2357 0.329695 -12026.5 8.65865 -78.521 22.4416 -13761.4 GPRESSURE: 634700 651.834 231.091 -170.659 -32.8995 186.912 20.9398 -163.985 -168.254 -1416.36 PRESSAVG: 634700 735.115 97.7138 -3.84807 97.7138 441.43 9.19524 -14.5249 15.9789 -1209.09 GPRESSAVG: 634700 732.109 105.588 -1.8256 100.56 441.169 18.6906 -5.3624 17.9123 -1206.54 ENERGY: 634700 6343.6280 12412.6904 4979.1335 250.6946 -113387.1639 1323.8431 1.5035 0.0000 35151.8530 -52923.8178 307.9787 -88075.6708 -52731.5283 309.5445 -12440.3034 -192.5380 456859.9768 -10.8477 -11.0881 SMD 634800 -12.7037 -11.8531 4.29611 0 0 -365.884 PRESSURE: 634800 -11211.4 384.016 114.747 384.016 -11795.3 89.8596 106.778 105.023 -12839 GPRESSURE: 634800 1326.06 200.825 165.547 287.821 711.409 24.3676 74.0973 87.9326 -719.814 PRESSAVG: 634800 728.364 -8.79664 -45.1694 -8.79664 447.55 121.817 -50.5125 134.203 -1221.03 GPRESSAVG: 634800 721.25 -26.9336 -42.0809 -8.52409 459.05 115.662 -58.9054 133.266 -1223.79 ENERGY: 634800 6432.3638 12234.3708 5065.7959 257.0983 -113465.1527 1409.4991 2.2864 0.0000 35182.4601 -52881.2784 308.2468 -88063.7385 -52702.7594 309.2206 -11948.5570 439.2171 457036.7008 -15.0378 -14.4964 SMD 634900 -13.496 -11.9715 4.59025 0 0 -386.39 PRESSURE: 634900 -11164.7 48.7055 -116.556 48.7055 -11755.2 -190.233 -120.041 -187.847 -12967.4 GPRESSURE: 634900 716.247 -42.0882 -85.7583 102.026 450.163 -136.305 -0.257968 -111.286 -1221.09 PRESSAVG: 634900 777.753 84.3402 58.5441 84.3402 387.613 -52.2103 54.0116 -43.2881 -1200.18 GPRESSAVG: 634900 773.955 86.3376 55.8938 95.1383 380.874 -53.0994 62.0679 -36.3616 -1208.35 ENERGY: 634900 6301.9408 12153.4938 5039.1167 240.2823 -113301.5761 1256.5536 1.0277 0.0000 35345.8517 -52963.3095 309.6784 -88309.1612 -52772.3937 308.8786 -11962.4330 -18.2259 457362.6429 -11.6062 -17.8392 SMD 635000 -13.4354 -11.276 4.51076 0 0 -380.937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 635000 -11401.6 -178.822 -112.903 -178.822 -12451.1 -383.422 -110.926 -387.335 -13256 GPRESSURE: 635000 459.669 -92.788 -127.839 -199.575 -187.296 -166.478 88.8976 -147.23 -1233.11 PRESSAVG: 635000 702.905 -45.6132 82.1093 -45.6132 428.505 -96.1988 81.9992 -94.8246 -1116.04 GPRESSAVG: 635000 710.964 -34.0249 82.7373 -54.0256 416.907 -94.9119 77.7752 -98.0366 -1108.75 TIMING: 635000 CPU: 14757.5, 0.0233334/step Wall: 14757.5, 0.0233334/step, 34.7732 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 635000 6383.1851 12212.9174 5073.7460 234.0758 -113273.4252 1190.9035 0.7475 0.0000 35297.2023 -52880.6476 309.2521 -88177.8499 -52698.4888 308.9221 -12369.5966 -320.2465 457657.3164 5.1234 6.3738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 635000 WRITING COORDINATES TO DCD FILE AT STEP 635000 WRITING COORDINATES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART VELOCITIES SMD 635100 -13.129 -11.6296 4.44876 0 0 -376.698 PRESSURE: 635100 -11469.2 -426.948 97.169 -426.948 -12125.7 -460.297 94.0513 -464.041 -13927.6 GPRESSURE: 635100 293.523 -171.322 299.116 -175.689 29.6678 -214.053 139.347 -295.995 -1564.41 PRESSAVG: 635100 780.251 -123.324 -28.6324 -123.324 421.288 6.101 -31.3882 -0.51421 -1252.57 GPRESSAVG: 635100 779.463 -120.167 -26.4441 -119.604 426.985 15.095 -29.671 -10.8357 -1247.75 ENERGY: 635100 6371.8464 12306.8553 5109.6082 256.1647 -113253.3087 1223.0986 0.4994 0.0000 35068.8306 -52916.4054 307.2513 -87985.2360 -52732.6135 309.2204 -12507.4945 -413.7387 458591.1621 -17.0122 -13.7683 SMD 635200 -12.7654 -11.9868 4.58362 0 0 -386.138 PRESSURE: 635200 -11646.2 -295.193 76.0333 -295.193 -10936.4 -12.4824 67.0343 -7.62019 -13864.7 GPRESSURE: 635200 705.927 -222.265 289.154 -35.5607 1024.8 -44.8631 212.633 84.4901 -1315.88 PRESSAVG: 635200 768.851 -62.3525 30.9143 -62.3525 513.005 -179.249 23.396 -180.251 -1236.82 GPRESSAVG: 635200 774.753 -66.8119 26.3076 -69.5023 512.51 -182.325 25.5294 -181.117 -1238.5 ENERGY: 635200 6423.9944 12217.1520 5120.2164 259.4782 -113210.7325 1257.7061 0.8579 0.0000 35014.4339 -52916.8936 306.7747 -87931.3274 -52732.0047 308.8276 -12149.1082 138.2811 457724.3770 15.0133 16.2561 SMD 635300 -13.2854 -11.588 4.67555 0 0 -392.594 PRESSURE: 635300 -11838.9 -314.108 -116.335 -314.108 -11372.9 -334 -131.098 -333.671 -13370.9 GPRESSURE: 635300 443.481 -66.5461 -2.38213 -277.186 268.773 -162.05 84.6217 -143.656 -1472.68 PRESSAVG: 635300 676.982 -198.337 110.432 -198.337 490.983 -87.0654 97.7933 -82.2341 -1329.35 GPRESSAVG: 635300 675.48 -199.315 103.391 -190.981 496.046 -85.3615 99.7369 -73.958 -1337.51 ENERGY: 635300 6308.0872 12251.6753 5063.7714 259.7026 -112993.1734 1027.3666 0.9615 0.0000 35140.5367 -52941.0721 307.8795 -88081.6088 -52756.3139 308.8655 -12194.2152 -253.4765 458552.6499 -53.7959 -55.3288 SMD 635400 -13.1815 -11.5361 4.68931 0 0 -393.62 PRESSURE: 635400 -11346.1 -208.719 -23.9205 -208.719 -11033.8 153.371 -33.2093 155.648 -13485 GPRESSURE: 635400 1057.86 -41.4034 217.524 -187.13 858.217 289.724 82.1132 228.311 -1336.2 PRESSAVG: 635400 692.106 -100.801 74.0785 -100.801 645.609 -28.0866 63.6706 -25.6598 -1263.35 GPRESSAVG: 635400 696.083 -102.882 86.7822 -107.804 643.396 -27.6585 57.7364 -31.8273 -1261.38 ENERGY: 635400 6374.1034 12114.3697 5106.0547 234.3840 -113442.2992 1472.7432 0.6988 0.0000 35187.1301 -52952.8152 308.2877 -88139.9453 -52766.1639 308.5644 -11954.9279 193.2939 458203.6791 24.7881 26.0330 SMD 635500 -12.933 -12.1257 4.47419 0 0 -378.743 PRESSURE: 635500 -11300.1 262.159 -84.5887 262.159 -11623 -295.949 -86.9022 -293.002 -13342.1 GPRESSURE: 635500 946.002 151.654 91.2761 64.4713 545.971 -95.3925 -49.1856 -103.964 -1302.72 PRESSAVG: 635500 651.546 -64.8016 81.9732 -64.8016 526.303 25.997 74.081 29.0481 -1191.71 GPRESSAVG: 635500 641.451 -67.9945 80.5156 -55.6832 529.487 17.9476 75.6865 34.3297 -1189.34 ENERGY: 635500 6309.1470 12328.0631 5088.0794 248.7086 -113307.1312 1238.6088 0.7199 0.0000 35184.6120 -52909.1924 308.2657 -88093.8044 -52723.0070 308.6914 -12088.4084 63.0857 458597.5892 -4.6202 -6.1335 SMD 635600 -13.1143 -11.6839 4.58443 0 0 -386.472 PRESSURE: 635600 -11993.9 -6.0233 115.145 -6.0233 -11953.8 -230.696 106.136 -228.32 -12859.8 GPRESSURE: 635600 553.292 -9.97418 57.0267 -88.5669 323.46 -152.775 -124.18 -136.223 -1190.33 PRESSAVG: 635600 631.042 -39.5495 99.3736 -39.5495 464.545 12.5189 93.4549 12.7083 -1028.27 GPRESSAVG: 635600 637.098 -30.5131 89.6246 -39.9303 463.834 13.6095 88.93 7.68858 -1033.47 ENERGY: 635600 6347.6024 12270.9133 5068.3182 262.8520 -113166.7955 1205.1763 0.5954 0.0000 35091.5294 -52919.8085 307.4502 -88011.3379 -52731.8054 309.0554 -12269.1826 -104.5260 458360.9984 22.4381 22.4871 SMD 635700 -13.7602 -11.5011 4.57712 0 0 -386.034 PRESSURE: 635700 -11813.3 -270.687 407.075 -270.687 -11870.8 -412.026 398.365 -408.739 -13198.9 GPRESSURE: 635700 645.371 -136.821 196.549 -43.9975 564.09 -187.434 -64.9768 -236.415 -1432.72 PRESSAVG: 635700 749.711 -56.2431 33.1324 -56.2431 512.551 -41.0613 23.4397 -37.1152 -1210.73 GPRESSAVG: 635700 748.598 -54.9987 35.5419 -73.262 518.823 -39.0318 18.344 -49.5798 -1211.86 ENERGY: 635700 6454.9800 12226.8760 5045.5234 255.1034 -113358.4027 1339.9603 0.6276 0.0000 35116.6969 -52918.6351 307.6707 -88035.3320 -52735.7158 308.5230 -12294.3235 -74.4201 457920.1933 17.1779 18.5210 SMD 635800 -13.5432 -11.8046 4.31268 0 0 -367.73 PRESSURE: 635800 -11483.6 -172.505 169.332 -172.505 -11811.3 -108.277 160.912 -103.239 -13531.8 GPRESSURE: 635800 613.375 -8.25608 139.809 67.5254 423.448 -135.194 44.3271 -283.57 -1537.22 PRESSAVG: 635800 673.497 -112.958 78.3926 -112.958 460.225 26.7512 70.4956 33.9269 -1165.98 GPRESSAVG: 635800 670.935 -130.385 88.5336 -92.6612 452.354 26.8818 79.0559 45.0794 -1163.91 ENERGY: 635800 6329.7808 12254.1789 5085.2455 257.5230 -113080.9684 1109.4090 1.3125 0.0000 35070.3328 -52973.1860 307.2644 -88043.5188 -52786.8538 307.8247 -12275.5634 -166.7990 459049.9226 -10.7528 -13.5422 SMD 635900 -12.7201 -12.3255 4.56671 0 0 -385.449 PRESSURE: 635900 -11353.5 -87.3044 756.196 -87.3044 -11618.6 210.615 751.438 218.471 -13299.6 GPRESSURE: 635900 750.254 -41.3555 305.749 -59.9095 493.572 -28.304 386.172 98.3396 -1245.46 PRESSAVG: 635900 661.367 -22.6973 144.484 -22.6973 546.885 -45.4387 137.905 -37.8842 -1152.44 GPRESSAVG: 635900 657.76 -13.5069 136.074 -34.9361 544.048 -51.7308 136.055 -36.4877 -1143.32 ENERGY: 635900 6417.4012 12349.8634 5061.7007 231.8634 -113318.8525 1303.9588 0.9802 0.0000 35020.9324 -52932.1523 306.8316 -87953.0847 -52756.6792 308.4640 -12090.5367 -0.5458 458384.6764 18.6032 19.4972 SMD 636000 -13.3212 -11.652 4.82126 0 0 -403.205 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 636000 -11676.6 -290.804 -299.724 -290.804 -11426 133.95 -313.151 150.825 -13331.2 GPRESSURE: 636000 291.23 -215.13 -323.112 -194.723 263.8 39.8476 -400.551 27.4321 -1395.45 PRESSAVG: 636000 605.166 -60.2006 44.1621 -60.2006 494.127 41.0104 36.8503 50.6488 -1132.57 GPRESSAVG: 636000 603.43 -55.3606 44.5324 -52.862 497.997 41.2751 42.8494 53.273 -1133.44 TIMING: 636000 CPU: 14780.8, 0.0232492/step Wall: 14780.8, 0.0232492/step, 34.6413 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 636000 6394.5887 12330.0002 5071.1827 259.7135 -113045.3896 967.8312 1.3294 0.0000 35162.2745 -52858.4694 308.0700 -88020.7439 -52669.0889 308.6274 -12144.6034 -280.1412 458380.1717 -11.0916 -10.6706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 636000 WRITING COORDINATES TO DCD FILE AT STEP 636000 WRITING COORDINATES TO RESTART FILE AT STEP 636000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 636000 FINISHED WRITING RESTART VELOCITIES SMD 636100 -13.5464 -11.4512 4.97439 0 0 -413.914 PRESSURE: 636100 -11315.6 -194.854 64.755 -194.854 -11272.3 -188.24 45.8853 -172.167 -13497.5 GPRESSURE: 636100 715.827 -274.326 170.507 -114.587 861.02 -43.2635 -28.9498 -90.6472 -1173.42 PRESSAVG: 636100 602.907 -63.4176 135.044 -63.4176 578.547 -93.501 121.754 -74.9822 -1111.09 GPRESSAVG: 636100 604.364 -60.9014 143.092 -70.0066 582.474 -80.6936 114.389 -74.737 -1117.11 ENERGY: 636100 6456.5809 12225.3715 5028.7564 243.7981 -113201.6405 1183.5492 1.6471 0.0000 35187.5867 -52874.3506 308.2917 -88061.9372 -52694.4622 308.7984 -12028.4735 134.4758 458604.5891 23.4560 23.2437 SMD 636200 -13.1814 -11.707 4.87071 0 0 -406.78 PRESSURE: 636200 -11461 35.8114 190.244 35.8114 -11863.8 189.807 172.286 203.075 -13599.5 GPRESSURE: 636200 945.704 27.2529 30.7729 26.4652 578.834 132.187 -20.7852 198.212 -1249.83 PRESSAVG: 636200 640.906 4.38318 107.918 4.38318 622.569 2.26722 90.4063 15.565 -1273.08 GPRESSAVG: 636200 642.287 -9.32442 102.758 9.73001 628.002 -2.05481 88.9894 15.2156 -1274.44 ENERGY: 636200 6380.5835 12229.0228 5037.2038 242.0169 -113336.4289 1252.2716 1.6202 0.0000 35330.9908 -52862.7193 309.5482 -88193.7101 -52677.1890 309.0891 -12308.0859 91.5683 458760.6176 -3.2007 -1.3839 LDB: ============= START OF LOAD BALANCING ============== 14829.9 LDB: ============== END OF LOAD BALANCING =============== 14829.9 SMD 636300 -12.8879 -11.8198 4.56533 0 0 -385.631 PRESSURE: 636300 -11307.9 -236.088 541.589 -236.088 -11690.5 -130.609 529.897 -120.537 -13360.7 GPRESSURE: 636300 826.013 -98.6787 322.58 -143.45 533.507 -40.4256 287.877 -5.95272 -1210.32 PRESSAVG: 636300 618.548 -126.794 197.107 -126.794 620.167 -112.487 182.853 -101.457 -1273.66 GPRESSAVG: 636300 611.924 -108.089 186.074 -130.074 607.378 -115.302 186.409 -108.388 -1268.39 ENERGY: 636300 6382.3022 12342.2262 5012.4476 250.9048 -113335.4520 1342.1094 1.1892 0.0000 35147.1440 -52857.1287 307.9374 -88004.2727 -52678.3887 309.1145 -12119.7214 49.7351 458632.7838 -11.6491 -16.3629 LDB: ============= START OF LOAD BALANCING ============== 14832.2 LDB: TIME 14832.2 LOAD: AVG 1.53929 MAX 1.58828 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25699 LDB: TIME 14832.2 LOAD: AVG 1.53929 MAX 1.58828 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25699 LDB: ============== END OF LOAD BALANCING =============== 14832.2 SMD 636400 -12.727 -11.9113 4.59189 0 0 -387.546 PRESSURE: 636400 -12213.8 -246.26 498.999 -246.26 -12127.7 -130.669 480.51 -120.818 -13349.1 GPRESSURE: 636400 133.021 -53.4095 269.345 -119.949 213.696 19.1922 229.171 39.7711 -1314.65 PRESSAVG: 636400 654.834 -144.808 189.838 -144.808 546.203 -11.2506 176.894 -2.15693 -1182.64 GPRESSAVG: 636400 660.556 -149.222 200.042 -142.348 548.892 -15.6882 176.448 6.95602 -1191.33 ENERGY: 636400 6362.5243 12283.4344 5054.0340 238.1368 -113407.3398 1283.3827 2.1375 0.0000 35298.4054 -52885.2846 309.2627 -88183.6901 -52695.2773 309.1040 -12563.5335 -322.6427 458679.8416 6.1316 6.0382 SMD 636500 -13.2127 -12.0838 4.22494 0 0 -362.121 PRESSURE: 636500 -11745.9 -242.984 466.907 -242.984 -11766 357.966 447.779 358.176 -13004.1 GPRESSURE: 636500 526.892 -137.528 -52.9489 69.0291 335.2 164.887 95.7815 113.495 -772.411 PRESSAVG: 636500 489.699 -167.084 161.654 -167.084 473.19 -40.3522 141.51 -36.1091 -957.903 GPRESSAVG: 636500 491.01 -168.146 160.843 -168.403 472.279 -35.8906 140.266 -38.7828 -951.302 ENERGY: 636500 6303.7038 12240.0705 5023.9796 258.5072 -113310.3247 1235.5443 2.3511 0.0000 35378.8010 -52867.3671 309.9671 -88246.1682 -52673.9461 309.3408 -12171.9890 29.8937 458691.0476 1.6617 3.9957 SMD 636600 -13.6326 -12.1103 4.14783 0 0 -356.832 PRESSURE: 636600 -11382.1 -304.863 477.352 -304.863 -11289.2 -180.311 456.671 -173.371 -12839.4 GPRESSURE: 636600 742.693 -242.977 246.438 -236.791 576.937 -102.266 226.185 -58.021 -980.554 PRESSAVG: 636600 620.373 -191.145 251.072 -191.145 391.14 2.3339 230.921 9.62436 -951.721 GPRESSAVG: 636600 616.162 -201.349 245.41 -184.234 394.018 10.2529 222.175 6.39782 -952.338 ENERGY: 636600 6356.0086 12329.2511 5001.6880 257.3112 -113519.1542 1402.7880 2.8801 0.0000 35246.6529 -52922.5744 308.8093 -88169.2273 -52739.3941 309.0012 -11836.9230 113.0252 458149.4390 19.9306 19.2805 SMD 636700 -13.6906 -12.458 4.40956 0 0 -375.086 PRESSURE: 636700 -10834.7 -232.333 398.621 -232.333 -10998.6 -503.319 379.396 -492.031 -13280 GPRESSURE: 636700 1220.15 -102.781 372.919 -177.017 903.776 -288.879 165.582 -279.985 -1169.41 PRESSAVG: 636700 672.451 -79.28 92.4301 -79.28 469.278 -65.8369 73.27 -56.831 -1110.51 GPRESSAVG: 636700 673.57 -75.3943 103.282 -81.6403 468.881 -75.3846 72.1791 -59.2288 -1108.46 ENERGY: 636700 6289.9375 12249.5842 5039.9969 244.7655 -113541.4250 1382.3188 2.2802 0.0000 35215.2202 -53117.3216 308.5339 -88332.5419 -52927.4137 309.1381 -11704.4276 318.1714 457650.0972 10.4069 11.3296 SMD 636800 -13.3622 -12.0406 4.29358 0 0 -367.098 PRESSURE: 636800 -11572 97.6773 240.236 97.6773 -11730.1 -126.902 213.976 -118.484 -13472.5 GPRESSURE: 636800 679.696 21.2754 111.774 24.901 452.837 -165.629 160.325 -188.363 -1140.98 PRESSAVG: 636800 658.715 -110.839 88.8824 -110.839 480.823 -133.094 68.0714 -123.573 -1157.21 GPRESSAVG: 636800 668.222 -111.872 82.4483 -118.447 480.078 -125.942 82.7333 -111.804 -1157.36 ENERGY: 636800 6418.4569 12199.8481 4993.6878 253.6451 -113694.8340 1519.1927 3.6786 0.0000 35197.9613 -53108.3637 308.3826 -88306.3250 -52927.2203 309.2536 -12258.1900 -2.8157 457205.4218 -5.8921 -3.0215 SMD 636900 -13.2953 -11.9799 4.36192 0 0 -371.915 PRESSURE: 636900 -11668.3 -90.3319 83.9924 -90.3319 -11839.1 109.508 61.4104 114.869 -13010.5 GPRESSURE: 636900 642.251 -31.8042 -58.4356 24.1209 634.937 66.2952 -137.697 228.773 -1046.5 PRESSAVG: 636900 656.126 -198.3 77.5208 -198.3 563.297 -52.3733 54.4569 -48.0058 -1197.29 GPRESSAVG: 636900 650.432 -197.699 68.2953 -194.407 559.017 -50.9048 46.3552 -58.8468 -1208.34 ENERGY: 636900 6312.5451 12232.2851 5009.9716 259.0889 -113316.6147 1131.8554 2.8473 0.0000 35204.1961 -53163.8252 308.4373 -88368.0213 -52981.6974 308.4802 -12172.6198 76.8971 457428.6105 7.3779 0.3695 SMD 637000 -13.7935 -12.0541 4.71 0 0 -396.17 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 637000 -11756.4 -27.4832 133.722 -27.4832 -11454.4 -173.135 114.544 -161.849 -13528.4 GPRESSURE: 637000 560.443 -88.6734 270.702 -47.3058 395.797 -36.665 183.996 55.4432 -1419.57 PRESSAVG: 637000 534.096 -128.201 58.7007 -128.201 467.315 -151.113 37.4629 -142.192 -1040.59 GPRESSAVG: 637000 534.989 -121.274 73.6474 -135.344 466.605 -156.566 39.9924 -139.285 -1032.07 TIMING: 637000 CPU: 14804.1, 0.0233278/step Wall: 14804.1, 0.0233278/step, 34.752 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 637000 6382.6245 12261.2916 5056.5332 257.7803 -113468.6568 1230.9314 2.3417 0.0000 35194.5551 -53082.5991 308.3528 -88277.1541 -52906.9204 308.4644 -12246.3783 -154.4434 457479.6448 -13.0597 -10.1602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 637000 WRITING COORDINATES TO DCD FILE AT STEP 637000 WRITING COORDINATES TO RESTART FILE AT STEP 637000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 637000 FINISHED WRITING RESTART VELOCITIES SMD 637100 -13.36 -11.9141 4.39498 0 0 -374.352 PRESSURE: 637100 -11913.5 170.113 304.466 170.113 -11017.5 -142.175 288.775 -119.036 -13369.9 GPRESSURE: 637100 350.473 -59.0569 98.5727 -161.913 710.589 -46.3129 126.302 52.1776 -1524.06 PRESSAVG: 637100 538.272 -19.559 173.996 -19.559 593.842 -73.4371 156.357 -59.6132 -1194.44 GPRESSAVG: 637100 537.47 -19.0252 154.117 -22.2971 595.764 -74.3086 167.282 -64.8549 -1192.58 ENERGY: 637100 6278.7647 12231.7154 4995.4758 245.8271 -113447.2527 1216.7323 3.0780 0.0000 35367.9582 -53107.7013 309.8721 -88475.6594 -52919.1445 309.7125 -12100.3085 -154.3331 457003.6716 -20.7743 -19.7831 SMD 637200 -12.7864 -11.7269 4.09525 0 0 -353.596 PRESSURE: 637200 -11550.5 -106.726 83.233 -106.726 -11357 -61.7126 60.6734 -41.5132 -12923.4 GPRESSURE: 637200 479.588 -421.677 -92.9301 -196.5 640.654 -56.9165 -120.052 72.0158 -902.364 PRESSAVG: 637200 562.177 -34.6933 131.97 -34.6933 602.394 -127.449 113.472 -105.085 -1232.08 GPRESSAVG: 637200 555.444 -40.6792 139.25 -22.1194 601.786 -130.483 113.538 -96.4749 -1230.52 ENERGY: 637200 6245.0495 12237.5678 5072.8103 238.1193 -113285.0304 1192.6277 2.5582 0.0000 35222.5145 -53073.7832 308.5978 -88296.2977 -52878.9711 308.9273 -11943.6572 72.6258 457119.2006 -22.5042 -24.4307 SMD 637300 -12.8674 -11.5649 4.06101 0 0 -351.287 PRESSURE: 637300 -12349.2 218.702 282.391 218.702 -11770.5 -201.873 254.798 -182.79 -13824.3 GPRESSURE: 637300 -19.3165 45.1219 244.324 145.378 87.2925 44.6901 71.2421 -45.962 -1808.62 PRESSAVG: 637300 565.169 -85.8371 67.9764 -85.8371 572.05 -157.664 42.8155 -139.594 -1098.98 GPRESSAVG: 637300 570.539 -77.6961 78.3171 -96.0815 581.448 -149.322 34.6493 -145.249 -1103.06 ENERGY: 637300 6362.6101 12250.6854 5100.3073 259.1234 -113194.5487 984.7593 2.8175 0.0000 35124.2936 -53109.9521 307.7372 -88234.2456 -52923.8474 308.1119 -12648.0039 -580.2139 458310.5735 12.7458 16.3104 SMD 637400 -13.6446 -11.7922 4.51911 0 0 -383.184 PRESSURE: 637400 -11875.4 87.9747 -100.907 87.9747 -11145.3 -22.9437 -123.786 -6.42073 -12801.6 GPRESSURE: 637400 784.369 13.3131 -136.718 80.9147 720.197 -12.1394 -233.185 -44.0579 -691.674 PRESSAVG: 637400 498.152 15.9848 24.7391 15.9848 589.33 -140.219 -0.352481 -124.1 -1158.61 GPRESSAVG: 637400 502.44 12.5175 22.6689 20.2603 587.212 -144.173 10.5699 -118.996 -1156.06 ENERGY: 637400 6315.9390 12322.6763 5099.9333 251.2050 -113737.6984 1397.6774 2.2975 0.0000 35210.4017 -53137.5682 308.4916 -88347.9699 -52955.3454 308.6311 -11940.7554 270.9640 456695.1531 -23.7082 -22.1349 SMD 637500 -13.1861 -11.3254 4.35069 0 0 -371.552 PRESSURE: 637500 -11705.3 -219.201 -233.382 -219.201 -11394.9 -295.892 -259.458 -268.65 -13604.6 GPRESSURE: 637500 1084.82 -134.594 -109.186 -47.0248 858.468 -172.032 -179.832 -259.417 -995.354 PRESSAVG: 637500 575.842 -38.8448 -8.38058 -38.8448 588.836 -112.754 -34.2718 -89.4121 -1150.09 GPRESSAVG: 637500 575.5 -44.7768 -9.03766 -37.1044 585.598 -112.138 -42.8496 -94.0707 -1155.31 ENERGY: 637500 6367.2286 12186.2595 5043.4599 231.2984 -113646.6123 1502.8270 3.4405 0.0000 35190.1490 -53121.9495 308.3142 -88312.0984 -52944.7247 308.8877 -12234.9501 315.9789 456468.3068 4.8615 1.9301 SMD 637600 -12.5054 -11.2017 3.75563 0 0 -330.278 PRESSURE: 637600 -11630.7 -175.933 -148.101 -175.933 -11809.2 -262.272 -171.523 -232.663 -13328.8 GPRESSURE: 637600 636.842 -35.7276 25.0441 -4.536 460.323 -230.85 -4.48561 22.2062 -1067.86 PRESSAVG: 637600 586.36 -85.9738 -40.3552 -85.9738 558.584 -175.391 -62.6161 -143.685 -1071.45 GPRESSAVG: 637600 570.983 -87.4282 -44.812 -82.5862 560.882 -176.595 -51.6278 -149.481 -1070.08 ENERGY: 637600 6372.6349 12283.1614 5049.4166 232.7182 -113491.3480 1274.9949 3.3688 0.0000 35140.4347 -53134.6185 307.8786 -88275.0532 -52948.4058 308.5527 -12256.2262 9.7680 456802.4442 24.4962 20.5954 SMD 637700 -12.0552 -11.5829 3.71225 0 0 -327.333 PRESSURE: 637700 -11267.3 114.178 51.9081 114.178 -11464.4 -174.424 33.5573 -147.642 -13324.4 GPRESSURE: 637700 771.143 22.5633 3.00888 144.242 633.206 -200.649 133.722 -146.711 -1398.66 PRESSAVG: 637700 693.092 21.8692 26.318 21.8692 489.254 -145.21 6.62803 -117.817 -1194.27 GPRESSAVG: 637700 702.856 29.8947 25.809 13.5476 491.601 -147.433 -4.5222 -104.428 -1199.31 ENERGY: 637700 6359.0819 12238.6796 5083.0370 247.6777 -113425.7373 1339.2010 2.2791 0.0000 35103.3076 -53052.4735 307.5533 -88155.7811 -52866.5343 308.6047 -12018.6953 1.8967 456677.9665 -3.9732 -1.6175 SMD 637800 -12.2191 -11.5079 3.58798 0 0 -318.769 PRESSURE: 637800 -11115.8 -81.6611 15.1941 -81.6611 -11932.7 -15.4666 -4.52208 5.9016 -13059.1 GPRESSURE: 637800 762.183 -111.058 -85.9222 -64.8126 466.84 -45.5742 -5.60253 -67.941 -1347.76 PRESSAVG: 637800 699.107 24.8082 112.416 24.8082 442.682 -70.497 91.9426 -46.5733 -1134.82 GPRESSAVG: 637800 698.96 21.0295 103.009 28.7609 444.106 -74.3531 103.413 -55.3481 -1129.28 ENERGY: 637800 6305.0402 12143.3439 5079.4488 244.5840 -113353.2267 1207.3764 2.4222 0.0000 35288.6408 -53082.3705 309.1771 -88371.0112 -52888.8932 309.1355 -12035.8499 -39.5785 457095.6358 2.3217 4.5944 SMD 637900 -12.1321 -11.7249 4.04172 0 0 -350.363 PRESSURE: 637900 -11443.7 60.2269 -160.134 60.2269 -11763.8 -370.135 -178.975 -344.908 -12699.9 GPRESSURE: 637900 682.723 183.542 -193.385 49.1964 642.018 -54.91 94.7273 0.303092 -882.234 PRESSAVG: 637900 750.678 52.3753 94.769 52.3753 393.436 -138.063 77.2908 -115.387 -1206.97 GPRESSAVG: 637900 749.544 63.8582 108.995 49.851 391.747 -137.013 60.0214 -107.202 -1206.14 ENERGY: 637900 6263.0362 12278.3157 5033.6445 239.6672 -113615.4656 1326.6515 2.4947 0.0000 35371.3909 -53100.2650 309.9021 -88471.6559 -52912.3906 309.5685 -11969.1389 147.5024 456601.8113 -20.9506 -21.6176 SMD 638000 -12.5255 -11.312 4.02562 0 0 -349.314 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 638000 -11865.7 -20.1228 216.228 -20.1228 -11989.9 -266.464 200.22 -247.302 -13462.9 GPRESSURE: 638000 513.386 186.511 145.73 225.708 380.286 34.4247 74.2797 11.2752 -1624.99 PRESSAVG: 638000 732.27 67.9034 143.293 67.9034 525.434 -85.0948 123.849 -62.4068 -1173.2 GPRESSAVG: 638000 743.624 56.8955 134.86 67.3913 518.69 -70.8071 129.425 -62.0746 -1188.73 TIMING: 638000 CPU: 14827.3, 0.0232358/step Wall: 14827.3, 0.0232358/step, 34.6084 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 638000 6389.6513 12084.6319 5056.5678 259.5633 -113252.5975 1151.4865 2.7738 0.0000 35209.8390 -53098.0839 308.4867 -88307.9228 -52911.7132 308.7172 -12439.5119 -243.7742 457259.4670 28.1666 24.5271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 638000 WRITING COORDINATES TO DCD FILE AT STEP 638000 WRITING COORDINATES TO RESTART FILE AT STEP 638000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 638000 FINISHED WRITING RESTART VELOCITIES SMD 638100 -12.7934 -10.9351 4.12125 0 0 -356.028 PRESSURE: 638100 -11293.2 -364.199 259.78 -364.199 -12420.7 -48.4392 241.517 -30.9151 -13356.5 GPRESSURE: 638100 593.254 -149.989 18.1684 -119.754 -36.0747 134.722 84.9378 121.768 -1385.84 PRESSAVG: 638100 662.133 -38.3943 47.7555 -38.3943 453.306 -47.3505 30.6276 -31.8121 -1184.82 GPRESSAVG: 638100 651.629 -30.9362 51.1259 -36.4015 455.798 -47.8461 37.4949 -29.5913 -1177.56 ENERGY: 638100 6312.3949 12132.1003 5087.6634 253.0930 -113380.5417 1126.6432 3.4675 0.0000 35417.9949 -53047.1846 310.3104 -88465.1795 -52854.1357 308.6436 -12356.7760 -276.2214 458027.9087 -23.1255 -23.3784 SMD 638200 -12.9866 -11.2854 4.39973 0 0 -375.446 PRESSURE: 638200 -11148.9 -165.326 271.261 -165.326 -12234.9 -396.029 259.967 -376 -13063.9 GPRESSURE: 638200 775.068 -227.397 128.148 -221.226 134.038 -67.31 304.718 -241.883 -1211.06 PRESSAVG: 638200 686.214 40.2312 48.1177 40.2312 404.286 -118.977 33.2493 -101.326 -1017.92 GPRESSAVG: 638200 683.972 32.3124 41.9586 35.7122 405.355 -122.687 36.2488 -109.682 -1005.98 ENERGY: 638200 6444.8887 12307.7540 5024.5406 254.8938 -113602.7441 1244.5479 3.3944 0.0000 35264.8414 -53057.8834 308.9686 -88322.7249 -52874.1533 309.8687 -12149.2138 -100.6503 457680.9351 24.1943 27.7816 SMD 638300 -13.7585 -11.1689 4.52546 0 0 -384.251 PRESSURE: 638300 -11599.5 108.955 -63.1582 108.955 -11835.5 -119.73 -69.9497 -95.6543 -13233.5 GPRESSURE: 638300 709.299 -58.8991 40.2784 92.3648 716.816 2.35163 -53.8774 59.2118 -1115.46 PRESSAVG: 638300 723.091 -85.524 73.2619 -85.524 345.731 -101.33 61.7671 -78.8575 -1070.97 GPRESSAVG: 638300 734.58 -82.4671 71.0082 -86.2519 350.521 -117.661 53.4517 -78.5116 -1077.21 ENERGY: 638300 6413.8801 12175.4265 5065.4267 256.7759 -113822.6122 1608.7780 2.1445 0.0000 35283.2311 -53016.9496 309.1297 -88300.1807 -52837.1188 309.4407 -12222.8475 103.5515 456321.0046 -0.7171 2.6296 SMD 638400 -13.786 -11.3064 4.67285 0 0 -394.561 PRESSURE: 638400 -11246 132.048 321.869 132.048 -11462.3 -183.679 318.393 -157.519 -13131 GPRESSURE: 638400 827.075 38.9433 311.979 -157.775 670.641 -106.148 340.074 -2.54993 -1127.86 PRESSAVG: 638400 638.994 -66.3019 2.40106 -66.3019 523.903 -42.1223 -1.87405 -15.7979 -1145.61 GPRESSAVG: 638400 638.964 -71.6891 8.41668 -58.0981 511.89 -35.3602 -5.29415 -19.2346 -1146.85 ENERGY: 638400 6456.3416 12124.9006 5126.8921 240.3787 -113497.9257 1308.5447 1.9543 0.0000 35157.6761 -53081.2375 308.0297 -88238.9136 -52901.3979 308.9802 -11946.4336 123.2868 457433.9369 5.7631 1.3342 SMD 638500 -13.2643 -11.4009 4.06088 0 0 -352.111 PRESSURE: 638500 -11788.3 233.883 158.267 233.883 -12042.6 276.951 135.376 295.821 -12747.2 GPRESSURE: 638500 586.572 -86.4363 159.199 -172.41 298.961 311.011 20.7732 109.408 -686.776 PRESSAVG: 638500 646.884 -99.3988 119.682 -99.3988 490.631 33.2924 106.521 56.7786 -1016.27 GPRESSAVG: 638500 640.598 -106.199 126.492 -98.8619 497.039 40.3961 107.759 56.6329 -1018.26 ENERGY: 638500 6360.3908 12144.1274 5063.1252 258.1970 -113462.5432 1304.7782 2.4284 0.0000 35260.0131 -53069.4831 308.9263 -88329.4962 -52880.1496 308.9299 -12192.6689 66.2522 457057.0793 40.4140 39.7939 SMD 638600 -13.4872 -11.4241 4.01163 0 0 -348.759 PRESSURE: 638600 -11184.1 252.078 62.3401 252.078 -11905 111.32 52.8654 127.688 -13189.9 GPRESSURE: 638600 867.558 91.3981 72.8918 61.5731 465.456 163.453 -88.125 243.016 -863.825 PRESSAVG: 638600 570.97 26.6479 72.9799 26.6479 471.95 118.262 54.7815 135.232 -1064.28 GPRESSAVG: 638600 570.636 42.6698 67.4972 25.5818 469.771 108.458 48.9183 133.917 -1060.45 ENERGY: 638600 6320.6459 12157.0687 5101.6738 231.8258 -113263.3910 1211.0807 1.4278 0.0000 35249.4028 -52990.2655 308.8333 -88239.6682 -52799.5781 308.5257 -12093.0140 156.3961 456976.5323 -7.1190 -6.6824 SMD 638700 -13.8382 -11.3145 4.63857 0 0 -392.388 PRESSURE: 638700 -11982.3 153.568 161.747 153.568 -11675.3 289.237 155.477 304.924 -13213.7 GPRESSURE: 638700 195.006 -158.485 143.917 15.9889 410.008 253.804 232.998 235.482 -1491.13 PRESSAVG: 638700 639.648 -7.95274 64.7062 -7.95274 446.917 144.781 56.1983 159.865 -1157.67 GPRESSAVG: 638700 647.965 -14.5747 70.4749 -4.55707 446.953 146.79 65.2601 161.263 -1168.94 ENERGY: 638700 6394.3588 12278.2494 4998.8432 254.8729 -113387.9031 1270.6047 1.2907 0.0000 35129.1144 -53060.5692 307.7795 -88189.6835 -52881.1848 308.8380 -12290.4211 -295.3726 456578.2807 -23.7015 -24.6756 SMD 638800 -13.2472 -11.705 4.34824 0 0 -372.285 PRESSURE: 638800 -11769.7 -111.196 328.861 -111.196 -11571.3 573.85 328.81 576.731 -13456.2 GPRESSURE: 638800 360.272 -224.801 219.201 -201.092 623.326 394.159 299.768 461.963 -1580.89 PRESSAVG: 638800 671.024 -113.693 136.829 -113.693 645.909 162.899 133.026 171.432 -1229.84 GPRESSAVG: 638800 666.605 -103.731 131.389 -116.951 644.417 167.149 132.982 171.815 -1219.76 ENERGY: 638800 6447.7281 12373.3263 5068.2130 258.6000 -113182.5517 1076.0068 0.2585 0.0000 34987.6892 -52970.7298 306.5404 -87958.4190 -52786.6755 308.5779 -12265.7203 -199.0967 456651.1012 29.0323 30.4220 SMD 638900 -13.3054 -11.528 4.51858 0 0 -384.189 PRESSURE: 638900 -11892.6 139.287 225.701 139.287 -11523.9 26.0436 221.006 28.3479 -13452.9 GPRESSURE: 638900 497.218 -24.1994 42.4341 85.9433 579.526 -196.898 159.43 18.5925 -1384.39 PRESSAVG: 638900 681.586 31.354 165.465 31.354 516.27 77.7472 163.014 80.651 -1211.66 GPRESSAVG: 638900 686.443 26.1873 155.411 31.9322 519.615 64.8623 154.604 89.043 -1204.65 ENERGY: 638900 6434.3801 12146.2877 5033.8330 243.9028 -113383.2139 1246.2505 0.7956 0.0000 35265.7662 -53011.9980 308.9767 -88277.7642 -52827.8509 308.8870 -12289.8072 -102.5503 456348.9284 -4.6023 0.4686 SMD 639000 -13.5677 -11.3437 4.65447 0 0 -393.701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 639000 -11849.8 -84.3595 603.538 -84.3595 -11963.9 55.3829 600.834 63.265 -13135.1 GPRESSURE: 639000 480.251 144.042 337.908 -88.371 189.672 106.727 436.761 145.946 -1234.13 PRESSAVG: 639000 642.528 -31.4664 109.676 -31.4664 514.635 25.1599 105.171 29.6741 -1114.83 GPRESSAVG: 639000 647.766 -34.9822 120.142 -13.4208 507.105 38.2781 102.757 22.8902 -1124.34 TIMING: 639000 CPU: 14850.5, 0.0231846/step Wall: 14850.5, 0.0231846/step, 34.5257 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 639000 6348.1162 12213.3182 5046.0876 262.0091 -113003.3393 866.0295 0.8938 0.0000 35237.7198 -53029.1652 308.7310 -88266.8850 -52841.6635 308.9172 -12316.3100 -188.0682 456553.9202 14.1124 10.1776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 639000 WRITING COORDINATES TO DCD FILE AT STEP 639000 WRITING COORDINATES TO RESTART FILE AT STEP 639000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 639000 FINISHED WRITING RESTART VELOCITIES SMD 639100 -13.1903 -11.5319 4.64364 0 0 -393.018 PRESSURE: 639100 -11955.5 -192.117 -121.296 -192.117 -12135.8 -240.829 -127.806 -224.778 -13334.1 GPRESSURE: 639100 634.309 12.0573 4.07241 -126.578 455.477 -144.313 -176.762 -62.7867 -1226.4 PRESSAVG: 639100 697.866 26.1053 143.794 26.1053 395.476 125.681 137.623 137.386 -1093.29 GPRESSAVG: 639100 687.226 26.1541 154.276 11.6265 406.021 123.366 134.499 138.748 -1097.99 ENERGY: 639100 6389.7993 12185.5053 5070.8947 259.0485 -113322.5486 1269.2784 1.6245 0.0000 35094.8640 -53051.5338 307.4794 -88146.3979 -52861.3972 308.9501 -12475.1313 -45.5366 455976.8434 0.0189 -1.5807 SMD 639200 -13.0441 -11.4847 4.71861 0 0 -398.296 PRESSURE: 639200 -12107.2 -190.055 -164 -190.055 -12201.9 28.7386 -171.335 47.9245 -13269.8 GPRESSURE: 639200 563.959 -109.432 28.6599 -103.299 331.995 -51.9379 83.4281 -31.5264 -1259 PRESSAVG: 639200 665.558 -84.567 58.7997 -84.567 532.624 -49.4889 53.9164 -29.6088 -1125.27 GPRESSAVG: 639200 661.909 -89.3121 61.8267 -74.2921 520.691 -39.7004 59.6249 -27.2548 -1112.28 ENERGY: 639200 6292.6479 12211.6789 5044.6822 245.8010 -113230.1841 1057.7209 0.9353 0.0000 35296.4152 -53080.3026 309.2452 -88376.7178 -52899.6515 309.0002 -12526.3078 -121.0140 456195.2583 24.3032 23.4413 SMD 639300 -13.1969 -11.5546 4.61628 0 0 -391.255 PRESSURE: 639300 -11538.1 -97.7341 79.7204 -97.7341 -11979.9 157.334 66.0637 176.606 -13256.1 GPRESSURE: 639300 677.907 0.412217 90.1509 -84.3313 355.333 159.052 129.866 48.2518 -1263.06 PRESSAVG: 639300 638.726 25.0454 25.5916 25.0454 490.467 28.8348 16.443 47.4504 -1149.72 GPRESSAVG: 639300 628.694 29.0987 12.0655 6.26946 495.758 21.3424 24.9521 47.1288 -1158.33 ENERGY: 639300 6382.9704 12185.3427 5040.3230 249.5692 -113530.4395 1349.3260 1.2081 0.0000 35231.6083 -53090.0918 308.6774 -88321.7001 -52908.3179 308.7892 -12258.0228 -76.6074 456458.7979 -6.8423 -11.2919 SMD 639400 -13.3658 -11.5328 4.49629 0 0 -382.988 PRESSURE: 639400 -10923.8 -243.631 197.06 -243.631 -11093.7 -3.45445 181.933 23.0988 -13359.3 GPRESSURE: 639400 1204.88 -142.101 199.454 -164.947 780.596 72.3574 22.7615 -69.1236 -1322.75 PRESSAVG: 639400 735.857 -23.7818 56.007 -23.7818 557.08 35.4142 41.0616 63.9118 -1292.73 GPRESSAVG: 639400 742.613 -28.6052 59.2318 -12.4559 552.875 22.9158 41.5762 70.7558 -1287.84 ENERGY: 639400 6322.4546 12249.3627 5058.8767 255.1528 -113385.5657 1475.0483 1.7782 0.0000 35010.2651 -53012.6273 306.7382 -88022.8924 -52828.5740 308.5682 -11792.2456 220.9080 456839.1905 0.0686 2.5482 SMD 639500 -13.116 -11.6461 4.46291 0 0 -380.739 PRESSURE: 639500 -11237 -162.008 159.013 -162.008 -11312.7 -9.90338 147.643 18.0061 -13565.6 GPRESSURE: 639500 662.027 -44.6117 225.345 -69.128 713.784 113.424 294.762 6.80474 -1365.27 PRESSAVG: 639500 818.935 -83.3612 54.2628 -83.3612 495.428 99.7399 41.7571 128.384 -1339.79 GPRESSAVG: 639500 823.295 -74.8482 56.9973 -82.4492 497.401 115.101 43.2169 115.943 -1341.58 ENERGY: 639500 6359.6759 12099.0815 5082.0145 247.6083 -113287.1779 1302.9149 1.7005 0.0000 35161.8130 -53032.3694 308.0659 -88194.1823 -52839.3495 308.5835 -12038.4133 3.5140 457190.3554 -8.4743 -6.9625 SMD 639600 -13.1216 -11.6487 4.50891 0 0 -384.004 PRESSURE: 639600 -11253.9 -175.259 336.682 -175.259 -11476.5 227.345 324.848 251.285 -13407.7 GPRESSURE: 639600 1157.62 55.0151 177.797 -93.357 910.122 254.126 199.322 274.798 -1096.29 PRESSAVG: 639600 709.484 -30.1699 122.702 -30.1699 578.521 67.9968 112.136 94.4817 -1280.11 GPRESSAVG: 639600 709.548 -36.4425 115.04 -35.3909 584.667 67.5594 103.937 91.2268 -1279.12 ENERGY: 639600 6392.0187 12189.4773 5031.0938 255.6108 -113546.1306 1513.8842 1.2212 0.0000 35197.1269 -52965.6977 308.3753 -88162.8246 -52776.6790 309.3045 -12046.0658 323.8167 455827.6085 2.6320 5.0316 SMD 639700 -12.926 -11.6266 4.99553 0 0 -417.884 PRESSURE: 639700 -11672.3 360.817 -378.126 360.817 -12060 353.846 -376.763 362.469 -13559.2 GPRESSURE: 639700 456.898 23.2989 -232.304 322.595 180.171 527.465 -40.9639 259.829 -1206.03 PRESSAVG: 639700 789.234 49.0969 25.7363 49.0969 535.443 56.745 19.7875 74.0388 -1286.62 GPRESSAVG: 639700 785.535 47.5176 39.6718 49.7529 536.145 50.4901 22.9585 79.1781 -1289.26 ENERGY: 639700 6486.5173 12239.0093 5021.2811 253.0697 -113099.8166 1017.4777 1.0698 0.0000 35198.5514 -52882.8404 308.3878 -88081.3918 -52697.1067 309.0323 -12430.4586 -189.6543 456577.8449 12.6854 10.8071 SMD 639800 -13.3151 -11.19 4.55676 0 0 -387.468 PRESSURE: 639800 -11757.1 588.621 -53.7145 588.621 -11950.2 388.984 -40.2117 394.039 -14006.4 GPRESSURE: 639800 386.031 316.235 72.8729 404.843 184.135 181.152 38.5051 196.877 -1778 PRESSAVG: 639800 749.473 68.6689 64.2029 68.6689 504.852 169.004 72.0607 177.159 -1250.5 GPRESSAVG: 639800 752.857 62.8609 54.8771 81.021 504.411 169.474 78.3037 174.056 -1250.33 ENERGY: 639800 6457.3231 12309.3031 5039.9523 251.6550 -113504.5300 1185.4931 0.6547 0.0000 35297.4969 -52962.6517 309.2547 -88260.1486 -52781.7470 309.5076 -12571.2534 -402.6111 456497.5766 1.2763 2.3115 SMD 639900 -13.353 -11.3785 4.48295 0 0 -382.409 PRESSURE: 639900 -11524.7 -74.3255 -109.165 -74.3255 -11787.2 219.398 -94.8638 238.217 -13556.3 GPRESSURE: 639900 530.302 -290.942 114.179 -195.026 573.107 27.6393 113.143 255.359 -1328.64 PRESSAVG: 639900 589.364 -14.3835 90.2116 -14.3835 600.532 137.876 105.059 151.02 -1221.13 GPRESSAVG: 639900 584.243 -7.19059 104.149 -22.3929 599.968 136.992 105.718 151.769 -1223.6 ENERGY: 639900 6369.9311 12279.9835 4981.1781 255.6363 -113170.8351 1201.1331 1.3156 0.0000 35105.6313 -52976.0262 307.5737 -88081.6574 -52788.9171 309.4871 -12289.4151 -75.0783 457230.0223 -10.4101 -13.1283 SMDTITLE: TS CURRENT_POSITION FORCE SMD 640000 -13.599 -11.7211 4.31928 0 0 -371.107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 640000 -11046.9 -57.6994 73.9773 -57.6994 -11516.6 369.665 96.1765 383.412 -13350 GPRESSURE: 640000 965.917 -33.0258 95.1587 -104.15 519.321 168.343 66.0402 92.8919 -1394.64 PRESSAVG: 640000 702.276 -38.6675 28.6139 -38.6675 583.696 114.646 47.6478 127.767 -1291.98 GPRESSAVG: 640000 712.553 -39.5211 10.6185 -31.7059 576.628 121.862 50.4117 125.967 -1292.58 TIMING: 640000 CPU: 14873.8, 0.023299/step Wall: 14873.8, 0.023299/step, 34.6896 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640000 6460.7837 12304.9006 5060.2949 269.5265 -113351.0154 1265.3636 1.3329 0.0000 35063.4058 -52925.4074 307.2038 -87988.8132 -52746.2519 309.2814 -11971.1594 30.1983 456669.1865 -2.0033 -1.1339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 640000 WRITING COORDINATES TO DCD FILE AT STEP 640000 WRITING COORDINATES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART VELOCITIES SMD 640100 -13.5292 -11.9039 4.14291 0 0 -358.922 PRESSURE: 640100 -11431.1 294.533 -153.89 294.533 -11623 155.293 -141.747 165.381 -13313.9 GPRESSURE: 640100 483.842 183.901 83.5237 39.0798 345.159 10.828 -176.771 25.0495 -1547.47 PRESSAVG: 640100 847.872 -5.45483 5.34602 -5.45483 520.358 129.512 18.5784 141.669 -1343.63 GPRESSAVG: 640100 843.602 -10.7948 11.5053 -6.28771 524.911 119.241 3.88688 145.276 -1346.63 ENERGY: 640100 6371.7417 12354.9891 5080.2935 257.0232 -113361.8823 1099.6974 0.5665 0.0000 35164.5985 -53032.9723 308.0903 -88197.5708 -52844.8000 309.2038 -12122.6762 -239.4908 456185.6422 8.1994 7.2943 SMD 640200 -13.5947 -11.964 4.17418 0 0 -361.164 PRESSURE: 640200 -11026.3 78.8019 5.30675 78.8019 -11612.2 276.732 15.3011 279.824 -13737.7 GPRESSURE: 640200 944.934 179.625 72.2472 -74.4418 671.717 363.239 107.638 195.422 -1580.34 PRESSAVG: 640200 743.276 17.7612 -24.3511 17.7612 622.729 64.8975 -13.8889 74.3021 -1362.06 GPRESSAVG: 640200 745.147 31.4442 -21.1561 10.7547 633.759 71.6578 -8.82096 69.5256 -1354.35 ENERGY: 640200 6452.6039 12314.3179 5051.0062 273.4450 -113654.7827 1291.4823 0.5553 0.0000 35268.1419 -53003.2303 308.9975 -88271.3721 -52819.7414 309.8445 -12125.3934 12.1042 455495.2094 1.3149 8.1846 LDB: ============= START OF LOAD BALANCING ============== 14922.9 LDB: ============== END OF LOAD BALANCING =============== 14922.9 SMD 640300 -13.3188 -11.9468 4.46061 0 0 -381.135 PRESSURE: 640300 -11038.2 153.875 339.01 153.875 -12082.3 58.2168 345.526 59.5597 -13891.6 GPRESSURE: 640300 959.911 49.5975 126.325 70.0613 303.619 243.764 306.793 53.3898 -1736.94 PRESSAVG: 640300 976.731 26.4873 46.5744 26.4873 479.977 153.713 56.2958 154.537 -1437.56 GPRESSAVG: 640300 963.992 16.1981 33.3335 28.1604 480.295 147.888 58.4017 162.201 -1433.26 ENERGY: 640300 6393.0421 12301.6960 5037.0791 243.1511 -113462.0598 1196.9669 0.2780 0.0000 35272.7210 -53017.1257 309.0376 -88289.8467 -52824.5659 309.5621 -12337.3798 -157.8041 456552.5891 6.3843 3.6754 LDB: ============= START OF LOAD BALANCING ============== 14925.2 LDB: TIME 14925.2 LOAD: AVG 1.54571 MAX 1.60159 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26331 LDB: TIME 14925.2 LOAD: AVG 1.54571 MAX 1.60159 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26331 LDB: ============== END OF LOAD BALANCING =============== 14925.2 SMD 640400 -13.0571 -11.9713 4.67211 0 0 -395.899 PRESSURE: 640400 -10757.4 217.86 270.875 217.86 -11644.2 232.786 276.798 230.913 -13513.5 GPRESSURE: 640400 1125.06 41.8995 104.165 -2.83183 749.982 257.867 205.486 144.258 -1064.5 PRESSAVG: 640400 746.193 13.3821 -27.2228 13.3821 441.429 77.5569 -22.7704 79.3407 -1273.84 GPRESSAVG: 640400 756.209 16.8159 -27.9358 12.8817 436.426 79.327 -21.3392 81.5743 -1274.45 ENERGY: 640400 6383.5801 12380.2164 5069.3611 244.8071 -113586.2256 1320.9208 0.4669 0.0000 35184.1833 -53002.6899 308.2619 -88186.8732 -52820.5653 308.7899 -11971.7101 270.1779 456109.9402 -28.7382 -27.2709 SMD 640500 -13.4501 -12.1511 4.53904 0 0 -386.723 PRESSURE: 640500 -11212.1 282.696 109.706 282.696 -11954.9 158.662 109.202 152.681 -13515.1 GPRESSURE: 640500 865.231 -186.348 139.518 33.5626 787.592 151.886 -188.401 162.413 -956.979 PRESSAVG: 640500 819.156 41.2284 88.2907 41.2284 470.681 85.2461 87.8644 80.2764 -1330.41 GPRESSAVG: 640500 822.483 38.3325 98.9535 40.1418 474.188 86.5461 91.5538 77.6527 -1333.61 ENERGY: 640500 6418.4548 12196.6933 5066.7096 250.5282 -113632.6310 1258.1911 0.9632 0.0000 35373.8099 -53067.2809 309.9233 -88441.0908 -52881.4199 309.9520 -12227.3784 231.9479 454218.1857 -13.5241 -12.3127 SMD 640600 -13.649 -12.1848 4.42111 0 0 -378.599 PRESSURE: 640600 -11736.3 -152.573 28.6537 -152.573 -12358.2 402.339 27.7676 394.627 -13908.5 GPRESSURE: 640600 430.004 -261.877 -40.8331 -103.046 -13.0392 341.988 -11.4133 181.24 -1662.75 PRESSAVG: 640600 772.348 -18.9057 -5.47748 -18.9057 523.474 207.199 -6.12212 201.596 -1349.42 GPRESSAVG: 640600 763.694 -9.57247 -9.05488 -27.3905 518.79 201.124 -2.80378 200.548 -1349.22 ENERGY: 640600 6383.8584 12338.2181 5039.0481 253.4425 -113291.0053 990.4724 0.8782 0.0000 35253.8192 -53031.2685 308.8720 -88285.0877 -52838.7010 308.8935 -12667.6567 -415.2613 456297.7778 -17.8649 -22.2467 SMD 640700 -13.4085 -12.1099 4.40266 0 0 -377.386 PRESSURE: 640700 -11444.3 -22.7926 250.029 -22.7926 -11233.1 185.794 237.807 178.693 -13651.3 GPRESSURE: 640700 636.733 50.9412 125.622 -16.0554 844.059 65.2164 0.679967 235.071 -1211 PRESSAVG: 640700 669.382 14.3642 30.7496 14.3642 655.692 106.55 25.1688 100.172 -1327.09 GPRESSAVG: 640700 666.07 5.17018 26.2394 18.4484 649.656 125.028 22.4885 97.2567 -1327.03 ENERGY: 640700 6345.5452 12109.3093 5034.1502 236.6171 -113484.7195 1359.5715 1.3886 0.0000 35323.6537 -53074.4839 309.4839 -88398.1376 -52891.4135 309.2316 -12109.5910 89.9295 455114.1740 -0.6727 -3.7681 SMD 640800 -13.5722 -12.1244 4.69702 0 0 -397.908 PRESSURE: 640800 -11892.8 -18.4851 179.266 -18.4851 -11422.9 203.274 171.805 197.005 -13577.3 GPRESSURE: 640800 535.099 -90.6206 -10.5579 -140.681 418.722 27.6129 -133.38 47.5826 -1274.22 PRESSAVG: 640800 682.703 -59.2726 10.4568 -59.2726 585.966 64.1738 0.677602 56.3576 -1264.64 GPRESSAVG: 640800 694.473 -54.8823 23.4482 -59.832 594.953 50.3765 0.305643 64.5979 -1264.79 ENERGY: 640800 6379.3278 12303.2217 5074.3174 240.9970 -113529.4616 1177.4918 1.0840 0.0000 35153.6201 -53199.4019 307.9942 -88353.0220 -53020.1940 308.5698 -12297.6467 -106.7996 455297.6213 1.3428 8.2106 SMD 640900 -13.7128 -12.105 4.41385 0 0 -378.303 PRESSURE: 640900 -11529.7 -104.155 -85.0744 -104.155 -11536.4 120.543 -88.5592 118.141 -13229.2 GPRESSURE: 640900 863.141 -222.061 -163.675 -329.603 380.828 152.68 -14.4446 74.11 -982.016 PRESSAVG: 640900 576.888 -74.8226 66.1916 -74.8226 619.782 27.9162 60.2617 22.9666 -1239.05 GPRESSAVG: 640900 579.983 -74.1746 58.7314 -71.5704 620.154 32.7631 48.0165 11.7077 -1245.7 ENERGY: 640900 6358.9605 12236.7417 5021.5638 252.3150 -113814.0453 1473.1586 0.9287 0.0000 35223.6597 -53246.7174 308.6078 -88470.3770 -53064.4365 308.4947 -12098.4155 87.3175 454480.9795 -14.1271 -15.1883 SMD 641000 -13.5975 -11.5644 3.94782 0 0 -345.993 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 641000 -11372.9 -82.1265 279.875 -82.1265 -11483.5 -153.758 283.147 -155.634 -13046 GPRESSURE: 641000 767.18 59.5962 293.198 -139.47 600.319 -147.437 356.43 -15.1844 -1029.72 PRESSAVG: 641000 652.189 0.277931 66.7184 0.277931 562.861 32.7375 66.8821 31.1225 -1204.93 GPRESSAVG: 641000 635.187 -0.218722 69.3176 -4.70699 574.929 27.8064 74.3851 40.7149 -1197.8 TIMING: 641000 CPU: 14897, 0.023184/step Wall: 14897, 0.023184/step, 34.512 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 641000 6319.6626 12229.7091 5012.4706 227.3938 -113528.9843 1095.0268 2.1700 0.0000 35183.7607 -53458.7907 308.2582 -88642.5514 -53265.7947 308.1173 -11967.4861 112.5914 454281.8638 3.3718 4.1037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 641000 WRITING COORDINATES TO DCD FILE AT STEP 641000 WRITING COORDINATES TO RESTART FILE AT STEP 641000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 641000 FINISHED WRITING RESTART VELOCITIES SMD 641100 -13.1035 -12.3211 4.30305 0 0 -370.743 PRESSURE: 641100 -12430.8 -169.75 21.4386 -169.75 -11689.7 123.207 19.184 114.042 -13474 GPRESSURE: 641100 230.78 -212.237 25.4303 -163.815 531.326 68.7251 -16.8697 71.0699 -1344.75 PRESSAVG: 641100 582.007 -8.87446 55.0204 -8.87446 609.13 81.6342 56.1312 76.641 -1095.85 GPRESSAVG: 641100 601.956 -11.0709 52.1487 -3.69831 585.684 84.7794 59.4693 76.2308 -1096.04 ENERGY: 641100 6377.3300 12167.8868 5045.9722 243.9897 -113736.4027 1142.6618 1.1742 0.0000 35391.3410 -53366.0470 310.0769 -88757.3880 -53176.7409 308.7968 -12531.4921 -194.2154 454938.3969 31.7612 30.5324 SMD 641200 -13.2787 -12.2641 4.58013 0 0 -390.064 PRESSURE: 641200 -11223.6 438.154 46.3553 438.154 -11751.9 105.515 33.8045 107.291 -13377.1 GPRESSURE: 641200 1130.46 184.373 118.039 324.696 727.007 -18.0903 -33.121 -113.035 -1007.94 PRESSAVG: 641200 449.545 -32.1444 -27.2388 -32.1444 636.419 104.478 -35.8854 100.999 -1153.56 GPRESSAVG: 641200 448.093 -35.4084 -28.2895 -32.1788 640.197 101.6 -38.4641 93.0918 -1158.45 ENERGY: 641200 6376.1533 12182.0818 5095.8073 257.1654 -113262.7035 1017.0584 2.5694 0.0000 34965.8345 -53366.0335 306.3489 -88331.8680 -53185.0714 307.6723 -12117.5316 283.1755 455237.8069 -22.5318 -23.3857 SMD 641300 -13.1068 -12.1736 4.36236 0 0 -375.003 PRESSURE: 641300 -11803.3 -197.963 -42.0754 -197.963 -11786.2 389.009 -49.7682 396.31 -14209.7 GPRESSURE: 641300 393.038 -213.45 112.705 -331.691 220.347 237.441 -25.2201 149.965 -2040.93 PRESSAVG: 641300 655.183 37.0722 -20.3793 37.0722 586.739 149.742 -29.9804 155.694 -1241.93 GPRESSAVG: 641300 642.911 39.07 -18.6544 33.3012 589.896 157.515 -33.9382 158.352 -1238.85 ENERGY: 641300 6415.9500 12314.1880 5035.7486 249.6392 -113532.0897 1086.3763 2.3292 0.0000 35094.8175 -53333.0410 307.4790 -88427.8585 -53144.0496 308.0476 -12599.7142 -475.8485 455278.5711 -0.0042 -2.0147 SMD 641400 -12.9581 -11.7752 3.85216 0 0 -339.625 PRESSURE: 641400 -11591 125.379 162.649 125.379 -11077.2 350.944 159.384 354.361 -13436 GPRESSURE: 641400 654.995 -61.7279 26.9003 109.72 724.922 304.082 -6.84641 154.898 -1418.38 PRESSAVG: 641400 570.777 -5.9028 82.8226 -5.9028 678.654 126.452 76.3503 133.044 -1239.84 GPRESSAVG: 641400 578.892 -7.97667 86.337 -10.7472 673.882 121.246 69.1425 133.437 -1233.17 ENERGY: 641400 6412.2624 12305.6532 5063.0995 235.0952 -113699.2585 1275.7779 1.9600 0.0000 35133.9729 -53271.4373 307.8220 -88405.4103 -53089.6269 308.5696 -12034.7353 -12.8197 455314.0956 3.1968 6.5360 SMD 641500 -12.9355 -11.8864 3.6313 0 0 -324.349 PRESSURE: 641500 -11312.6 104.222 -258.497 104.222 -11283.3 47.3331 -266.392 53.3734 -12867.1 GPRESSURE: 641500 702.909 34.8013 -173.292 -48.9592 934.576 -57.3023 -86.8995 -60.9136 -793.992 PRESSAVG: 641500 568.137 62.4626 -4.91676 62.4626 573.712 202.069 -9.75219 206.501 -1234.08 GPRESSAVG: 641500 578.025 62.7338 -12.1364 71.7726 576.176 199.567 4.59852 203.32 -1243.09 ENERGY: 641500 6278.5808 12168.2525 5026.3195 239.9311 -113446.9150 1311.4105 1.6807 0.0000 35167.1123 -53253.6275 308.1124 -88420.7398 -53061.8767 308.5089 -11821.0059 281.1641 454162.4167 -30.7439 -29.6290 SMD 641600 -13.2351 -11.8034 3.97754 0 0 -348.475 PRESSURE: 641600 -11511.2 77.5148 125.48 77.5148 -11425.1 172.165 118.107 174.965 -13154.7 GPRESSURE: 641600 826.629 86.0373 103.475 -17.2004 955.773 138.12 161.148 133.623 -865.094 PRESSAVG: 641600 677.822 65.8715 60.4294 65.8715 573.653 237.094 55.0953 244.593 -1214.82 GPRESSAVG: 641600 667.334 69.8284 56.4943 65.4208 578.231 243.76 50.1018 259.043 -1206.67 ENERGY: 641600 6359.4649 12307.0104 5104.4721 242.8270 -113660.3438 1516.1595 1.0094 0.0000 34906.8564 -53222.5441 305.8322 -88129.4005 -53041.3127 307.6937 -12030.3457 305.7693 454452.8718 12.2194 12.9647 SMD 641700 -12.7342 -11.6812 4.2805 0 0 -369.593 PRESSURE: 641700 -12411.9 304.34 65.824 304.34 -11978.6 183.109 55.7703 184.787 -13472.9 GPRESSURE: 641700 374.006 16.4658 -10.6587 42.5586 553.742 58.5618 -22.2694 -94.6642 -1205.6 PRESSAVG: 641700 560.867 74.7797 64.6508 74.7797 686.837 170.497 58.7814 174.054 -1236.4 GPRESSAVG: 641700 557.802 79.6336 69.1243 67.9706 679.823 172.93 54.5987 165.448 -1232.23 ENERGY: 641700 6428.9641 12163.4158 5016.1599 247.2958 -113188.3716 948.5534 1.4595 0.0000 35125.3072 -53257.2159 307.7461 -88382.5231 -53070.1618 308.2740 -12621.1506 -92.6187 455190.6860 3.7664 1.7974 SMD 641800 -13.1331 -11.2334 4.26186 0 0 -368.368 PRESSURE: 641800 -12184.6 428.833 222.506 428.833 -11962.1 205.464 214.806 204.064 -13339.3 GPRESSURE: 641800 481.761 124.685 65.1859 303.707 608.11 111.949 151.299 239.373 -1247.24 PRESSAVG: 641800 670.484 129.169 5.25752 129.169 579.934 106.419 -5.78894 105.296 -1209.06 GPRESSAVG: 641800 675.75 128.066 18.3813 138.48 578.313 103.419 -2.39056 107.193 -1222.99 ENERGY: 641800 6435.4730 12336.1366 5033.4753 254.4352 -113590.5745 1277.7685 1.8083 0.0000 35038.8395 -53212.6381 306.9885 -88251.4775 -53026.4060 308.5982 -12495.3143 -52.4578 453962.3002 13.7871 10.3592 SMD 641900 -13.3403 -11.4773 4.25126 0 0 -367.701 PRESSURE: 641900 -11760.7 148.579 -74.614 148.579 -11711.6 30.1749 -78.646 17.7137 -13985.2 GPRESSURE: 641900 541.724 32.3436 -241.751 105.785 423.531 135.498 -114.841 94.0606 -1687.74 PRESSAVG: 641900 562.956 77.2186 42.1007 77.2186 617.768 207.511 37.0751 200.931 -1218.34 GPRESSAVG: 641900 546.073 80.8333 30.7455 66.0652 618.294 202.861 39.1243 203.49 -1214.6 ENERGY: 641900 6392.5371 12178.4492 5065.1846 234.9701 -113143.8273 1013.9208 1.4619 0.0000 35051.2094 -53206.0941 307.0969 -88257.3035 -53017.8325 308.2645 -12485.8399 -240.8272 454742.7129 -12.5381 -16.7428 SMD 642000 -13.4408 -11.8261 4.34194 0 0 -374.071 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 642000 -11464.3 152.46 192.504 152.46 -11491 447.238 172.889 439.163 -12969.5 GPRESSURE: 642000 585.707 27.0334 -8.27724 88.1914 748.563 244.321 152.458 236.944 -955.001 PRESSAVG: 642000 530.337 102.097 91.5396 102.097 606.246 113.526 80.8106 101.829 -1135.46 GPRESSAVG: 642000 530.989 106.536 94.221 106.385 605.379 115.849 70.3101 101.161 -1136.07 TIMING: 642000 CPU: 14920.3, 0.0232543/step Wall: 14920.3, 0.0232543/step, 34.6102 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 642000 6415.6432 12242.2242 5036.5060 237.4064 -113557.7767 1200.7139 2.4367 0.0000 35318.3816 -53104.4647 309.4377 -88422.8462 -52924.9656 308.9031 -11974.9425 126.4229 454189.3939 0.3744 0.1009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 642000 WRITING COORDINATES TO DCD FILE AT STEP 642000 WRITING COORDINATES TO RESTART FILE AT STEP 642000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 642000 FINISHED WRITING RESTART VELOCITIES SMD 642100 -13.5659 -11.4245 4.48505 0 0 -384.083 PRESSURE: 642100 -11132 213.662 43.2874 213.662 -10915.6 253.004 28.2987 260.069 -12500.7 GPRESSURE: 642100 821.081 75.2525 -59.8155 -77.9338 980.729 277.975 -110.708 356.276 -718.515 PRESSAVG: 642100 516.87 175.746 -3.81829 175.746 601.116 189.25 -20.5295 186.298 -1169.8 GPRESSAVG: 642100 522.68 168.913 -9.68561 176.454 602.737 182.625 -19.6267 187.938 -1174.53 ENERGY: 642100 6428.5441 12217.1895 4993.7463 251.1093 -113533.1723 1396.1023 2.5110 0.0000 35090.7055 -53153.2643 307.4429 -88243.9698 -52974.8671 309.4279 -11516.1105 361.0981 455103.0453 -17.2727 -16.3718 SMD 642200 -13.2158 -11.6423 4.53753 0 0 -387.799 PRESSURE: 642200 -11441.2 24.7609 188.73 24.7609 -11787.5 220.684 171.634 230.977 -13639.4 GPRESSURE: 642200 585.669 -132.56 105.622 -119.146 282.696 272.713 114.229 419.335 -1385.77 PRESSAVG: 642200 501.506 2.13884 54.6464 2.13884 639.959 71.5898 39.28 80.6055 -1172.47 GPRESSAVG: 642200 507.379 5.98854 55.4933 4.55348 644.387 80.1707 40.7752 78.714 -1168.54 ENERGY: 642200 6318.8482 12207.8055 4995.4708 241.3027 -113531.0816 1191.2482 1.8787 0.0000 35390.6810 -53183.8464 310.0711 -88574.5274 -52989.9757 308.9761 -12289.3782 -172.4683 455415.3183 -10.3339 -5.5905 SMD 642300 -13.4663 -11.4963 4.36747 0 0 -376.053 PRESSURE: 642300 -11489.7 240.12 420.011 240.12 -11747.6 231.674 398.814 243.203 -13330.3 GPRESSURE: 642300 508.824 -115.708 234.973 35.7038 366.94 207.729 -26.3929 -34.1332 -1014.74 PRESSAVG: 642300 669.966 62.7592 13.9083 62.7592 686.42 164.884 -2.49083 177.921 -1340.65 GPRESSAVG: 642300 673.38 54.9169 21.0432 57.921 688.742 161.2 3.64981 183.775 -1338.78 ENERGY: 642300 6387.4406 12214.6063 5004.8049 252.8181 -113399.5775 1251.3462 2.2158 0.0000 35012.0878 -53274.2578 306.7541 -88286.3456 -53089.2951 308.1934 -12189.2199 -46.3238 455804.1257 5.2457 7.7806 SMD 642400 -13.469 -11.7233 4.27998 0 0 -370.044 PRESSURE: 642400 -11820.8 210.741 73.2058 210.741 -11383.1 449.08 48.6105 461.175 -13832.7 GPRESSURE: 642400 662.76 113.718 -57.554 67.4593 932.666 238.66 -201.566 165.417 -1461.07 PRESSAVG: 642400 633.224 -14.4981 31.1929 -14.4981 610.663 241.263 10.3561 252.481 -1237.65 GPRESSAVG: 642400 632.229 -11.2212 25.5753 -10.4752 613.928 234.992 8.51477 232.124 -1234.52 ENERGY: 642400 6354.0276 12187.2394 5007.6509 263.2760 -113428.8993 1252.4302 2.9417 0.0000 35197.1853 -53164.1481 308.3758 -88361.3335 -52979.2103 308.3988 -12345.5170 44.7858 455205.8417 2.0802 3.8803 SMD 642500 -13.0292 -11.7632 4.12067 0 0 -359.045 PRESSURE: 642500 -11673.8 -105.271 23.1023 -105.271 -11672.2 459.404 -0.973286 470.221 -13765.6 GPRESSURE: 642500 753.004 43.2839 -61.446 70.3905 729.094 431.554 -167.004 235.225 -1179.66 PRESSAVG: 642500 686.472 36.6241 21.7495 36.6241 559.479 213.485 -1.52513 223.235 -1294.42 GPRESSAVG: 642500 688.277 40.3834 24.9697 41.846 555.552 220.305 1.86538 235.119 -1292.54 ENERGY: 642500 6300.1785 12318.3303 5004.8203 241.3272 -113276.0492 1119.9580 4.0870 0.0000 35028.7425 -53258.6055 306.9001 -88287.3480 -53081.1467 308.1561 -12370.5371 100.8137 454768.7429 -16.1551 -16.2377 SMD 642600 -12.6827 -11.5732 4.36092 0 0 -375.807 PRESSURE: 642600 -11658 328.98 3.75823 328.98 -11619.4 403.237 -20.4624 413.372 -13467.2 GPRESSURE: 642600 703.78 301.471 59.1144 249.505 587.697 132.416 -46.2089 245.632 -993.366 PRESSAVG: 642600 696.893 153.67 -15.3908 153.67 589.507 172.573 -39.9858 182.441 -1235.58 GPRESSAVG: 642600 694.892 149.126 -19.19 145.178 590.489 167.439 -35.4282 182.555 -1246.72 ENERGY: 642600 6256.2669 12200.5026 5057.2060 236.2012 -113619.9988 1197.9719 3.8377 0.0000 35297.9999 -53370.0127 309.2591 -88668.0126 -53187.9666 308.3866 -12248.2031 99.3704 454768.5893 16.9400 12.8865 SMD 642700 -12.8466 -11.5345 4.50694 0 0 -386.021 PRESSURE: 642700 -11031.8 -99.0543 9.08425 -99.0543 -11922.9 313.95 -24.4997 314.454 -13664.6 GPRESSURE: 642700 1211.04 -103.396 57.3143 -187.707 527.218 -46.1797 -2.60672 137.575 -1402.79 PRESSAVG: 642700 765.315 121.854 -2.9258 121.854 561.837 169.274 -28.4731 174.194 -1288.44 GPRESSAVG: 642700 755.157 121.312 -5.93295 126.18 555.361 163.397 -37.5648 177.583 -1288.17 ENERGY: 642700 6349.8348 12165.1692 5038.4830 246.2685 -113733.6240 1378.1516 4.7810 0.0000 35166.8337 -53384.1022 308.1099 -88550.9360 -53196.2934 308.0728 -12206.4383 111.8223 454481.6128 12.9034 7.4495 SMD 642800 -13.0127 -11.5344 4.46983 0 0 -383.513 PRESSURE: 642800 -10715 510.408 -94.3195 510.408 -11863.4 70.3174 -118.013 80.5234 -13234.3 GPRESSURE: 642800 1240.42 322.185 82.4772 419.081 594.771 313.278 228.362 284.377 -1190.01 PRESSAVG: 642800 758.327 83.0568 6.57898 83.0568 519.534 201.098 -21.4977 207.865 -1279.23 GPRESSAVG: 642800 756.855 82.0719 15.7542 87.5303 524.722 222.862 -16.7285 201.863 -1282.54 ENERGY: 642800 6298.0880 12332.0553 5010.3685 259.6582 -113459.8541 1110.1908 2.3115 0.0000 35097.9370 -53349.2449 307.5063 -88447.1819 -53163.4682 307.8970 -11937.5842 215.0591 455242.2458 -0.4551 -0.3214 SMD 642900 -13.1491 -11.9633 4.3054 0 0 -372.157 PRESSURE: 642900 -11157.9 -150.4 -99.7209 -150.4 -11510.5 18.055 -122.729 18.1372 -13508.9 GPRESSURE: 642900 918.794 -237.667 150.637 -256.731 725.395 130.77 153.494 253.826 -1321.7 PRESSAVG: 642900 805.069 11.5983 -8.21321 11.5983 442.276 154.433 -34.3722 160.079 -1218.21 GPRESSAVG: 642900 805.314 15.3592 -10.4341 0.898686 441.971 155.448 -32.4149 163.132 -1214.29 ENERGY: 642900 6333.2621 12112.2251 4974.8724 239.1534 -113322.5466 1095.4792 2.2784 0.0000 35109.0611 -53456.2147 307.6038 -88565.2759 -53274.7403 308.5104 -12059.0764 107.4966 454865.4840 9.7120 10.9978 SMD 643000 -13.1222 -11.8362 4.08872 0 0 -357.172 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 643000 -12103.9 182.357 217.679 182.357 -11844.4 -241.573 211.918 -251.028 -13160.5 GPRESSURE: 643000 380.112 164.242 142.268 87.4699 525.889 -116.279 309.988 61.1045 -1090.16 PRESSAVG: 643000 676.641 -72.0694 20.6089 -72.0694 582.064 173.569 7.27342 169.668 -1219.75 GPRESSAVG: 643000 685.394 -72.9047 26.1771 -64.0634 585.985 166.978 -13.5075 159.221 -1222.93 TIMING: 643000 CPU: 14943.4, 0.0231551/step Wall: 14943.4, 0.0231551/step, 34.456 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 643000 6350.0896 12140.2550 4993.8736 248.0535 -113727.2809 1366.0843 0.8916 0.0000 35133.4629 -53494.5704 307.8176 -88628.0333 -53306.4843 308.1726 -12369.6044 -61.3867 454197.5086 12.9839 16.1503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 643000 WRITING COORDINATES TO DCD FILE AT STEP 643000 WRITING COORDINATES TO RESTART FILE AT STEP 643000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 643000 FINISHED WRITING RESTART VELOCITIES SMD 643100 -13.0024 -11.9437 4.00518 0 0 -351.437 PRESSURE: 643100 -11487.3 -282.148 333.844 -282.148 -11807.9 -179.854 322.698 -185.152 -13220.8 GPRESSURE: 643100 753.651 -15.0132 199.477 -223.685 650.328 -239.93 397.097 -51.4248 -1224.47 PRESSAVG: 643100 659.431 -23.4735 31.3188 -23.4735 517.065 49.7041 22.7752 44.0486 -1233.25 GPRESSAVG: 643100 659.413 -22.1449 18.0722 -28.9228 514.344 52.3832 42.6664 49.7748 -1229.01 ENERGY: 643100 6244.2673 12038.3979 5044.0024 251.4824 -113591.0779 1321.0770 1.3510 0.0000 35165.1215 -53525.3783 308.0949 -88690.4998 -53332.3329 307.6219 -12172.0174 59.8362 455079.6797 -18.9173 -18.4189 SMD 643200 -13.1452 -11.7155 4.13482 0 0 -360.514 PRESSURE: 643200 -11403.6 -234.621 324.237 -234.621 -11964.7 39.0532 310.353 32.8152 -13489.9 GPRESSURE: 643200 788.264 -138.498 -24.1889 -257.368 361.299 -38.1608 119.461 36.5479 -1340.46 PRESSAVG: 643200 727.645 -67.0422 79.0245 -67.0422 414.538 161.314 68.6147 155.188 -1209.4 GPRESSAVG: 643200 726.134 -66.019 85.3759 -63.0673 407.825 156.966 76.7264 164.68 -1205.86 ENERGY: 643200 6352.1265 12155.7451 5022.6012 253.4455 -113293.0902 1112.9706 1.3413 0.0000 34844.0277 -53550.8323 305.2817 -88394.8600 -53367.1000 306.5843 -12286.0922 -63.6322 455014.3981 -22.4041 -23.9669 SMD 643300 -12.9868 -11.6878 4.39313 0 0 -378.53 PRESSURE: 643300 -12110.9 -170.201 367.781 -170.201 -11033.7 130.451 353.618 118.007 -13033.9 GPRESSURE: 643300 432.92 -181.78 226.198 -200.809 652.483 77.909 34.3285 51.3579 -941.07 PRESSAVG: 643300 698.764 -53.8189 62.3428 -53.8189 529.976 201.264 46.6343 192.794 -1149.09 GPRESSAVG: 643300 698.902 -53.7231 60.6262 -62.2385 538.612 190.183 35.8045 195.031 -1154.86 ENERGY: 643300 6337.5635 12169.1261 5019.8240 228.4711 -113579.7500 1285.3022 1.4410 0.0000 35021.8434 -53516.1788 306.8396 -88538.0222 -53335.5118 307.0777 -12059.5009 48.1110 454851.7487 26.5505 27.5514 SMD 643400 -13.1801 -11.8839 4.4466 0 0 -382.315 PRESSURE: 643400 -11993.7 -201.633 -55.4415 -201.633 -11354 -21.7301 -61.9303 -36.6723 -13475.8 GPRESSURE: 643400 575.587 -149.472 -38.9005 -110.013 498.719 -130.832 20.7839 -106.733 -1262.95 PRESSAVG: 643400 562.851 -62.0267 155.747 -62.0267 591.233 -4.75642 145.371 -18.7223 -1271.06 GPRESSAVG: 643400 564.033 -56.4706 162.362 -56.0847 586.559 1.84638 141.465 -27.7135 -1271.85 ENERGY: 643400 6351.8804 12144.5935 4976.5545 231.8493 -113526.8276 1175.5874 1.0785 0.0000 35151.2736 -53494.0102 307.9736 -88645.2838 -53309.6085 307.7864 -12274.4915 -62.8803 455247.9175 -38.9934 -40.4200 SMD 643500 -13.1692 -12.1679 4.33804 0 0 -374.842 PRESSURE: 643500 -11958.8 -292.379 189.483 -292.379 -11302.6 12.2714 177.82 2.81928 -13288.9 GPRESSURE: 643500 451.603 -133.116 38.7056 -125.047 627.677 4.96766 229.552 110.292 -953.077 PRESSAVG: 643500 622.919 -60.2394 163.65 -60.2394 577.714 29.9578 156.66 17.7392 -1187.26 GPRESSAVG: 643500 616.981 -62.4343 154.732 -67.5462 574.207 44.4281 165.124 23.6291 -1178.74 ENERGY: 643500 6335.0809 12247.5633 4995.3402 238.2100 -113356.0391 1242.9234 1.3573 0.0000 34872.5582 -53423.0059 305.5317 -88295.5641 -53241.4673 308.5670 -12183.4506 42.0676 454531.5801 4.4576 4.1502 SMD 643600 -12.9574 -11.9884 4.18361 0 0 -364.182 PRESSURE: 643600 -11931.5 -163.155 333.356 -163.155 -11333.7 248.75 317.868 247.38 -13810.9 GPRESSURE: 643600 536.151 -70.3973 151.429 -7.907 720.682 231.151 278.444 90.7225 -1480.2 PRESSAVG: 643600 644.234 -16.8285 193.927 -16.8285 595.163 151.239 179.766 145.867 -1265.58 GPRESSAVG: 643600 642.322 -17.9461 197.754 -11.5517 602.346 145.687 176.615 146.763 -1277.57 ENERGY: 643600 6395.3284 12250.8454 4995.1264 253.9259 -113498.1042 1238.5142 1.7847 0.0000 34989.7290 -53372.8502 306.5582 -88362.5792 -53193.8867 307.0164 -12358.7036 -74.4543 455187.5740 -8.7273 -10.9684 SMD 643700 -12.7848 -11.6615 4.21589 0 0 -366.494 PRESSURE: 643700 -11348.3 89.5041 377.39 89.5041 -11858.7 -76.3676 360.39 -77.945 -13502.7 GPRESSURE: 643700 917.675 127.547 204.064 101.558 486.055 56.5564 99.3468 186.807 -1325.19 PRESSAVG: 643700 707.163 37.603 106.714 37.603 644.686 42.5171 92.9373 41.2659 -1235.8 GPRESSAVG: 643700 703.851 35.2452 102.996 37.9467 647.5 38.8037 86.1592 34.0078 -1228.54 ENERGY: 643700 6422.2744 12078.1758 5025.7271 230.5365 -113633.8339 1400.3972 1.2086 0.0000 35074.2923 -53401.2220 307.2991 -88475.5143 -53219.5847 307.9603 -12236.5478 26.1814 454558.8831 38.6831 40.9365 SMD 643800 -12.5592 -11.1916 4.3786 0 0 -377.868 PRESSURE: 643800 -11559.9 169.049 153.464 169.049 -11736.6 255.153 139.556 249.846 -13114.3 GPRESSURE: 643800 508.122 16.757 83.6627 34.3927 380.595 368.716 -69.5831 425.689 -971.343 PRESSAVG: 643800 776.333 -54.353 179.583 -54.353 521.541 42.7357 163.033 39.2571 -1247.22 GPRESSAVG: 643800 775.609 -60.7768 187.027 -56.8712 513.654 34.5931 170.446 51.5455 -1241.21 ENERGY: 643800 6370.2055 12186.5413 5038.0241 239.9048 -113460.1630 1227.3485 1.6386 0.0000 34945.0957 -53451.4044 306.1672 -88396.5002 -53262.3486 308.3142 -12136.9258 -27.5418 455605.1338 16.8855 16.0191 SMD 643900 -12.2746 -10.6754 4.60095 0 0 -393.387 PRESSURE: 643900 -11273.3 193.503 127.462 193.503 -11264.4 216.114 115.477 217.374 -13086.8 GPRESSURE: 643900 812.421 81.9888 304.17 -0.453779 799.413 159.737 -6.49949 149.599 -1086.92 PRESSAVG: 643900 778.15 14.36 43.6874 14.36 534.49 63.3663 31.7504 62.218 -1195.23 GPRESSAVG: 643900 782.81 12.7605 42.1968 11.0907 535.54 77.0681 27.6806 44.6902 -1198.2 ENERGY: 643900 6354.9349 11947.4620 5023.9835 256.3398 -113471.8112 1219.0693 0.8746 0.0000 35267.0230 -53402.1240 308.9877 -88669.1470 -53219.1287 307.4743 -11874.8271 174.9703 454348.0236 39.1380 40.0503 SMD 644000 -11.9703 -10.8388 4.56202 0 0 -390.751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 644000 -11854.1 515.081 420.741 515.081 -11820.7 -227.203 412.185 -232.712 -13438.4 GPRESSURE: 644000 315.629 149.268 214.994 271.067 280.393 -65.1949 189.065 -63.5827 -1564 PRESSAVG: 644000 546.809 84.2863 150.362 84.2863 504.955 92.4168 138.898 90.8444 -1080.99 GPRESSAVG: 644000 549.298 87.0283 147.91 84.885 512.118 87.3041 140.584 92.0391 -1079.99 TIMING: 644000 CPU: 14966.7, 0.02326/step Wall: 14966.7, 0.02326/step, 34.6057 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 644000 6306.3062 12135.8827 5018.1898 267.9731 -113155.2592 1061.2043 0.8533 0.0000 35039.4140 -53325.4358 306.9936 -88364.8498 -53141.4441 307.9708 -12371.0473 -322.6603 456042.2321 -9.7408 -6.1921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 644000 WRITING COORDINATES TO DCD FILE AT STEP 644000 WRITING COORDINATES TO RESTART FILE AT STEP 644000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 644000 FINISHED WRITING RESTART VELOCITIES SMD 644100 -11.8355 -11.118 3.79297 0 0 -337.388 PRESSURE: 644100 -11238.9 502.967 429.737 502.967 -11608.3 155.907 420.776 157.525 -12988.5 GPRESSURE: 644100 915.298 370.341 260.727 220.351 801.617 205.219 325.291 72.8272 -896.061 PRESSAVG: 644100 630.93 99.8822 223.335 99.8822 677.553 53.8764 214.297 51.3203 -1245.87 GPRESSAVG: 644100 630.413 101.181 215.957 108.102 673.034 49.5862 221.629 54.3226 -1239.52 ENERGY: 644100 6396.4504 12125.6784 5052.9901 236.3714 -113682.8104 1419.1108 1.4916 0.0000 35234.5904 -53216.1273 308.7036 -88450.7177 -53038.1416 308.5234 -11945.2494 273.6179 454262.0431 20.8706 21.3076 SMD 644200 -11.8583 -11.0749 3.82291 0 0 -339.537 PRESSURE: 644200 -10995.2 336.794 -211.003 336.794 -11639.2 -63.6337 -231.341 -61.5534 -13399.4 GPRESSURE: 644200 994.984 96.5811 6.31024 286.232 644.074 -76.0534 -106.728 69.4736 -1070.77 PRESSAVG: 644200 723.404 138.32 105.293 138.32 507.358 -18.2303 89.8765 -16.3419 -1206.27 GPRESSAVG: 644200 715.26 140.248 113.031 136.552 507.772 -17.3328 77.2321 -17.8979 -1217.82 ENERGY: 644200 6260.0956 12314.3120 5009.0409 232.8258 -113614.5632 1353.6365 1.8996 0.0000 35270.9186 -53171.8341 309.0219 -88442.7527 -52980.1223 308.9693 -12011.2839 189.4307 454851.3793 8.1644 1.7367 LDB: ============= START OF LOAD BALANCING ============== 15015.8 LDB: ============== END OF LOAD BALANCING =============== 15015.8 SMD 644300 -12.3635 -11.2356 4.13191 0 0 -361.076 PRESSURE: 644300 -11400.9 367.609 -192.39 367.609 -12188.2 108.316 -215.123 113.376 -13491.5 GPRESSURE: 644300 884.123 245.983 118.633 276.402 328.115 148.473 7.10927 -77.1624 -1221.07 PRESSAVG: 644300 615.858 89.1737 14.7261 89.1737 468.486 74.4086 -5.6834 80.468 -1178.96 GPRESSAVG: 644300 620.216 82.4147 16.7295 94.3593 470.144 72.4222 -0.727113 85.4565 -1173.63 ENERGY: 644300 6211.4628 12210.4660 5076.6931 257.1489 -113559.6753 1223.6852 2.5873 0.0000 35293.7122 -53283.9196 309.2216 -88577.6318 -53092.7233 308.4815 -12360.2031 -2.9429 454856.9230 -31.5383 -27.7566 LDB: ============= START OF LOAD BALANCING ============== 15018.1 LDB: TIME 15018.1 LOAD: AVG 1.53625 MAX 1.59359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25208 LDB: TIME 15018.1 LOAD: AVG 1.53625 MAX 1.59359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25208 LDB: ============== END OF LOAD BALANCING =============== 15018.1 SMD 644400 -13.0805 -11.6473 4.64661 0 0 -396.906 PRESSURE: 644400 -11099 341.146 217.847 341.146 -11612.1 445.878 206.894 442.322 -13707.5 GPRESSURE: 644400 1097.35 323.019 184.195 421.831 420.522 306.071 13.3221 222.591 -1333.49 PRESSAVG: 644400 768.765 89.6887 45.5512 89.6887 552.869 163.108 30.2183 162.631 -1263.83 GPRESSAVG: 644400 772.028 106.555 44.66 93.9668 542.656 161.666 30.8293 157.824 -1259.32 ENERGY: 644400 6298.8165 12124.3534 5044.1299 240.7044 -113317.0607 1218.1854 1.6959 0.0000 35149.9791 -53239.1961 307.9623 -88389.1752 -53049.0741 307.9304 -12139.5394 61.4615 455678.8778 19.2693 18.4543 SMD 644500 -13.0551 -11.7782 4.41336 0 0 -380.77 PRESSURE: 644500 -11476.9 35.7891 248.952 35.7891 -11937.8 428.297 232.881 435.912 -13627.4 GPRESSURE: 644500 738.005 -94.6563 196.357 -108.924 363.947 255.788 144.175 93.6861 -1307.3 PRESSAVG: 644500 651.085 64.0127 84.82 64.0127 581.844 164.553 72.3286 164.822 -1122.24 GPRESSAVG: 644500 649.999 62.7988 90.3736 56.9086 588.548 163.781 69.6613 156.614 -1132.95 ENERGY: 644500 6321.3419 12207.7596 5067.9864 261.2842 -112992.8030 1045.8650 2.5269 0.0000 34955.4928 -53130.5462 306.2583 -88086.0390 -52949.9433 307.5731 -12347.3784 -68.4507 455472.9426 36.8956 35.2002 SMD 644600 -13.0092 -11.5193 4.58773 0 0 -392.955 PRESSURE: 644600 -11455.3 -87.1384 -624.337 -87.1384 -11335.9 259.723 -644.756 263.373 -13418.1 GPRESSURE: 644600 725.865 -89.6238 -533.655 -88.2845 851.368 52.6531 -414.384 88.7513 -1146.96 PRESSAVG: 644600 728.735 72.2481 -26.8193 72.2481 577.69 60.085 -45.3289 68.4528 -1249.8 GPRESSAVG: 644600 732.176 69.4995 -31.5271 72.1497 581.622 60.5525 -42.8306 70.4452 -1252.74 ENERGY: 644600 6325.7962 12114.8726 5040.0165 265.8699 -113122.5789 1155.0908 2.6252 0.0000 35004.6343 -53213.6733 306.6888 -88218.3077 -53032.2311 308.3935 -12069.7625 143.4236 454440.1997 18.8743 20.3518 SMD 644700 -13.0308 -11.6473 4.66783 0 0 -398.589 PRESSURE: 644700 -11714.7 144.108 -298.051 144.108 -11243.9 -4.55661 -313.121 1.7219 -13316.9 GPRESSURE: 644700 698.259 174.999 -228.248 11.8204 923.068 -71.6033 -100.779 -90.9634 -1119.69 PRESSAVG: 644700 589.295 58.2719 -27.976 58.2719 553.85 93.0022 -45.9198 97.6557 -1192.74 GPRESSAVG: 644700 590.431 53.3646 -37.5869 63.3558 546.273 88.4692 -51.2871 110.751 -1181.1 ENERGY: 644700 6338.6037 12078.1045 5053.8923 247.5975 -113256.5569 1178.6798 1.1239 0.0000 35174.8951 -53183.6600 308.1806 -88358.5552 -53011.5268 308.3834 -12091.8502 167.2107 454147.2713 -16.5301 -14.7980 SMD 644800 -13.013 -11.4981 4.75724 0 0 -404.871 PRESSURE: 644800 -11496.6 292.348 -81.4386 292.348 -12043.7 106.987 -91.3865 119.081 -13384.2 GPRESSURE: 644800 983.249 151.864 48.9496 248.57 570.113 -70.1033 -74.6153 81.6567 -1097.82 PRESSAVG: 644800 663.395 80.4906 -61.8783 80.4906 588.114 127.974 -74.9088 136.663 -1145.02 GPRESSAVG: 644800 663.687 83.2066 -59.0685 71.9667 594.312 135.634 -69.3 139.433 -1151.54 ENERGY: 644800 6364.1373 12139.5930 5042.8315 235.2173 -113151.8923 1031.0622 0.5611 0.0000 35014.0196 -53324.4703 306.7711 -88338.4899 -53145.8402 308.4334 -12308.1607 151.8472 453710.1922 35.4961 35.4865 SMD 644900 -12.6387 -11.2861 4.42604 0 0 -381.929 PRESSURE: 644900 -12299.3 288.704 -266.264 288.704 -12309.7 77.2489 -275.932 95.4789 -13240.5 GPRESSURE: 644900 265.104 138.484 -88.7765 50.2946 21.4888 47.1351 56.6163 44.501 -1388.07 PRESSAVG: 644900 727.667 167.373 -25.7976 167.373 412.466 187.352 -36.4667 201.556 -1171.67 GPRESSAVG: 644900 727.219 164.294 -14.5531 165.037 413.307 188.906 -42.4656 195.271 -1171.37 ENERGY: 644900 6377.4769 12228.6346 5029.1263 242.4314 -113032.3134 707.7160 1.0304 0.0000 35140.5945 -53305.3033 307.8800 -88445.8979 -53118.1428 308.6534 -12616.5308 -367.1599 454592.3616 -10.5139 -10.2806 SMD 645000 -12.2301 -11.329 4.24377 0 0 -369.334 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 645000 -11929.7 199.016 -333.943 199.016 -11798 81.9073 -344.462 96.5804 -13033.7 GPRESSURE: 645000 469.723 88.4117 -158.899 122.908 283.334 15.3183 40.6858 -47.3113 -929.872 PRESSAVG: 645000 667.614 118.199 -106.193 118.199 441.457 139.897 -117.147 158.08 -1080.24 GPRESSAVG: 645000 660.636 128.865 -107.91 115.816 437.149 137.345 -120.626 157.21 -1075.33 TIMING: 645000 CPU: 14990, 0.0232856/step Wall: 14990, 0.0232856/step, 34.6373 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 645000 6313.4116 12222.5273 5003.2043 253.5147 -113400.9164 1023.8544 1.9728 0.0000 35290.6963 -53291.7350 309.1951 -88582.4313 -53106.3247 309.0019 -12253.7655 -58.9387 455229.9916 9.6089 7.4865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 645000 WRITING COORDINATES TO DCD FILE AT STEP 645000 WRITING COORDINATES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART VELOCITIES SMD 645100 -12.576 -11.2136 4.81332 0 0 -408.976 PRESSURE: 645100 -11530.4 278.245 -382.698 278.245 -11761.8 458.354 -403.743 464.99 -13139.6 GPRESSURE: 645100 690.985 131.048 -134.066 80.7601 458.298 390.871 -355.125 66.1742 -916.99 PRESSAVG: 645100 671.035 129.495 -72.4885 129.495 396.605 146.119 -88.482 156.285 -1049.13 GPRESSAVG: 645100 679.141 108.924 -80.1766 138.853 398.165 151.729 -75.2522 151.283 -1053.28 ENERGY: 645100 6315.3941 12237.7908 4989.0699 241.4781 -113488.5596 1241.8189 1.7337 0.0000 35205.9322 -53255.3418 308.4525 -88461.2740 -53070.5713 309.3619 -12143.9608 77.4308 455794.6665 6.1700 8.0087 SMD 645200 -13.1821 -11.1525 4.62446 0 0 -395.924 PRESSURE: 645200 -11899.5 350.691 -267.915 350.691 -11526.2 13.9961 -287.331 23.019 -13379.9 GPRESSURE: 645200 459.628 146.3 -91.5674 328.683 449.027 34.9569 -275.88 -50.9818 -1256.18 PRESSAVG: 645200 751.668 177.803 -97.352 177.803 438.119 138.226 -119.406 144.846 -1170.01 GPRESSAVG: 645200 744.528 185.709 -97.6236 176.083 442.805 137.842 -129.5 158.24 -1163.5 ENERGY: 645200 6308.9692 12224.8443 5033.6350 240.4356 -113400.9770 1305.9003 1.8966 0.0000 34947.1022 -53338.1939 306.1848 -88285.2961 -53156.0162 308.7585 -12268.5270 -115.8406 456012.1743 6.5936 7.9446 SMD 645300 -13.164 -11.267 4.46639 0 0 -385.01 PRESSURE: 645300 -12096 477.4 -543.652 477.4 -12013.7 -34.1664 -564.295 -29.0793 -13170.9 GPRESSURE: 645300 445.633 339.711 -470.076 250.211 290.074 8.80924 -271.408 -95.5513 -1110.25 PRESSAVG: 645300 678.622 178.495 -43.9012 178.495 407.765 103.311 -63.7977 111.843 -1048.92 GPRESSAVG: 645300 681.97 178.113 -46.0998 182.866 406.493 101.028 -50.7288 114.978 -1054.2 ENERGY: 645300 6354.3402 12211.7215 5118.7671 249.5951 -113469.2612 1240.7919 1.7818 0.0000 34941.5321 -53350.7315 306.1360 -88292.2636 -53173.4153 307.9082 -12426.8780 -124.8489 456120.7206 12.4878 11.4217 SMD 645400 -13.0911 -11.6758 4.43528 0 0 -382.918 PRESSURE: 645400 -11837.5 116.671 135.626 116.671 -12543.9 102.258 114.227 99.2709 -13595.5 GPRESSURE: 645400 512.256 7.55031 94.4044 123.851 125.216 245.873 -35.847 108.904 -1396.81 PRESSAVG: 645400 659.893 95.953 -133.016 95.953 431.692 141.489 -156.335 140.524 -1017.85 GPRESSAVG: 645400 662.125 93.4614 -126.71 98.1285 435.679 137.941 -158.504 129.607 -1017.97 ENERGY: 645400 6308.6903 12164.6810 5051.5887 260.9959 -113414.0787 1073.9342 1.6730 0.0000 35131.8349 -53420.6807 307.8033 -88552.5155 -53234.3674 307.4060 -12658.9794 -253.1139 455932.0394 24.5779 26.6121 SMD 645500 -13.034 -11.4323 3.9964 0 0 -352.495 PRESSURE: 645500 -11755 25.5779 -72.044 25.5779 -12413.7 -295.661 -81.9835 -278.093 -13434.2 GPRESSURE: 645500 220.431 70.8793 -49.0108 198.539 187.083 -161.318 -173.608 -243.854 -1374.17 PRESSAVG: 645500 697.708 105.056 -24.8176 105.056 325.787 153.669 -39.5974 160.126 -1092.4 GPRESSAVG: 645500 694.165 115.033 -26.5824 94.821 321.38 155.232 -40.8109 156.421 -1093.88 ENERGY: 645500 6358.8619 12099.1760 5047.3432 258.9663 -113050.5932 836.3019 1.3321 0.0000 35080.1308 -53368.4810 307.3503 -88448.6118 -53187.2179 307.7985 -12534.3121 -322.2186 456499.4033 -22.9672 -26.1113 SMD 645600 -13.1322 -11.2674 4.36465 0 0 -378.15 PRESSURE: 645600 -11669.4 134.936 68.3907 134.936 -12683.5 143.926 75.3714 163.564 -13039 GPRESSURE: 645600 331.832 68.6556 -9.55359 188.188 168.618 190.918 -43.0063 80.2214 -1144.99 PRESSAVG: 645600 770.105 83.0609 -62.9815 83.0609 358.121 72.609 -63.7922 92.8401 -1076.15 GPRESSAVG: 645600 774.064 82.7604 -67.6272 87.0853 355.526 60.6762 -66.8495 99.9576 -1077.43 ENERGY: 645600 6442.9838 12234.4321 5048.3173 246.2115 -113464.6271 1303.0198 1.2068 0.0000 34904.8151 -53283.6406 305.8143 -88188.4558 -53109.9570 307.8807 -12463.9489 -214.8486 456321.1053 17.3573 17.3859 SMD 645700 -13.746 -11.169 4.53912 0 0 -390.341 PRESSURE: 645700 -10987 -158.964 -237.139 -158.964 -11870.8 441.443 -246.647 454.643 -12619 GPRESSURE: 645700 1175.89 -66.6084 -158.431 -127.352 549.191 286.265 -159.552 284.52 -845.202 PRESSAVG: 645700 730.222 7.39836 -65.3388 7.39836 342.569 111.926 -65.845 129.754 -1195.56 GPRESSAVG: 645700 730.217 4.82496 -51.3185 -2.36367 344.035 132.106 -58.409 127.027 -1196.3 ENERGY: 645700 6370.4860 12221.8513 5025.8372 277.7846 -113489.0460 1361.0740 0.9032 0.0000 34999.4342 -53231.6754 306.6433 -88231.1096 -53053.3413 308.1560 -11825.6122 293.2917 456154.3400 -40.9223 -40.6808 SMD 645800 -13.4784 -11.0962 4.29574 0 0 -373.501 PRESSURE: 645800 -11384.6 -81.8459 219.784 -81.8459 -12613.1 346.747 214.696 344.31 -12789.6 GPRESSURE: 645800 823.064 81.096 272.95 -25.1634 181.922 272.805 348.873 110.592 -944.935 PRESSAVG: 645800 743.621 18.2748 62.7014 18.2748 399.907 94.0867 54.34 99.7645 -1052.51 GPRESSAVG: 645800 741.601 17.5381 56.1195 28.7413 404.579 89.8008 50.1915 92.9256 -1056.36 ENERGY: 645800 6390.1514 12019.1414 5050.3727 267.0824 -113568.5993 1397.7995 1.0643 0.0000 35204.0162 -53238.9715 308.4357 -88442.9877 -53057.4318 309.1683 -12262.4616 20.0170 455659.8080 30.3400 29.9390 SMD 645900 -13.0607 -11.1199 4.17912 0 0 -365.468 PRESSURE: 645900 -11643 -11.1363 -283.771 -11.1363 -12205.9 -168.385 -281.841 -172.368 -13685.6 GPRESSURE: 645900 433.584 -123.37 -103.846 82.5949 311.595 -221.632 -103.808 -102.596 -1543.88 PRESSAVG: 645900 896.304 -13.0931 5.60415 -13.0931 338.264 -9.51976 5.38566 -11.9862 -1176.77 GPRESSAVG: 645900 895.835 -23.8048 5.02234 -10.7663 338.283 -19.8321 -0.463644 -4.00204 -1174.53 ENERGY: 645900 6350.2168 12225.1332 4976.5149 254.9269 -113425.3708 1242.7990 0.9551 0.0000 35164.9705 -53209.8545 308.0936 -88374.8250 -53020.3580 308.4357 -12511.5344 -266.2324 456735.0341 19.2656 19.8630 SMD 646000 -13.2988 -11.1713 4.3315 0 0 -376.125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 646000 -11111.1 21.373 -11.1502 21.373 -11321.1 220.457 -21.3297 224.444 -13227.3 GPRESSURE: 646000 757.132 -95.2618 162.147 141.504 824.439 -205.902 12.7938 -98.7965 -1075.95 PRESSAVG: 646000 863.835 8.11406 -38.4954 8.11406 392.73 105.188 -43.4665 104.004 -1227.42 GPRESSAVG: 646000 868.489 18.1304 -40.5509 4.24354 383.155 113.224 -45.8539 103.395 -1227.04 TIMING: 646000 CPU: 15013.3, 0.0232815/step Wall: 15013.3, 0.0232815/step, 34.6247 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 646000 6233.1974 12076.5902 5025.4662 263.2669 -113369.1044 1272.0946 0.8886 0.0000 35250.5348 -53247.0655 308.8433 -88497.6004 -53063.0185 308.1219 -11886.4584 168.5420 457520.8515 9.7150 8.1998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 646000 WRITING COORDINATES TO DCD FILE AT STEP 646000 WRITING COORDINATES TO RESTART FILE AT STEP 646000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 646000 FINISHED WRITING RESTART VELOCITIES SMD 646100 -13.1369 -11.4086 4.11381 0 0 -361.069 PRESSURE: 646100 -11185.1 -90.1045 430.282 -90.1045 -12131.9 236.613 412.209 244.754 -13542.5 GPRESSURE: 646100 718.655 -16.8016 246.869 -160.858 248.017 15.2917 494.258 118.267 -1466.97 PRESSAVG: 646100 786.783 19.695 -20.8234 19.695 330.603 218.008 -36.1623 224.305 -1087.5 GPRESSAVG: 646100 786.997 22.8944 -19.8036 15.452 331.206 215.314 -36.8711 227.627 -1085.8 ENERGY: 646100 6294.1342 12300.8630 4995.2180 257.6780 -113330.2797 1270.4658 1.6460 0.0000 34981.6138 -53228.6609 306.4871 -88210.2747 -53044.0330 308.1311 -12286.5202 -166.7673 457273.5052 9.9616 10.8020 SMD 646200 -13.1152 -11.2048 4.1107 0 0 -360.922 PRESSURE: 646200 -11295.1 -117.642 -261.307 -117.642 -12059.5 189.557 -286.13 202.659 -13377.5 GPRESSURE: 646200 996.286 -67.3138 -88.8429 -167.907 213.703 155.778 -73.0094 126.527 -1040.46 PRESSAVG: 646200 768.016 -26.2146 30.4115 -26.2146 297.728 308.332 7.15759 317.238 -1115.4 GPRESSAVG: 646200 765.5 -33.23 33.0826 -23.7951 309.73 315.945 17.0212 316.842 -1120.84 ENERGY: 646200 6386.2514 12114.8801 5024.8123 256.7567 -113341.0569 1177.2353 2.0359 0.0000 35078.2293 -53300.8557 307.3336 -88379.0851 -53121.7530 307.9354 -12244.0259 56.5103 456576.0601 -16.5518 -15.2021 SMD 646300 -13.2462 -11.5088 4.2523 0 0 -370.83 PRESSURE: 646300 -11400.3 -328.922 -118.989 -328.922 -11653.1 475.741 -134.963 491.787 -13052.8 GPRESSURE: 646300 753.831 -280.883 -20.4885 -341.899 316.303 329.607 -7.6946 279.631 -1127.31 PRESSAVG: 646300 673.424 -78.2782 6.79269 -78.2782 374.606 235.708 -12.198 249.647 -1083.59 GPRESSAVG: 646300 670.625 -72.7789 8.10188 -77.1949 365.916 229.699 -21.4138 256.532 -1074.55 ENERGY: 646300 6262.8379 12079.9306 5014.8388 229.9755 -113681.1701 1446.3366 1.8161 0.0000 35180.3407 -53465.0939 308.2283 -88645.4346 -53275.1605 307.9836 -12035.4198 -19.0580 456436.4898 -11.8527 -12.6710 SMD 646400 -13.361 -11.5585 4.60129 0 0 -395.147 PRESSURE: 646400 -11744.7 -38.8644 -348.065 -38.8644 -12091.5 185.552 -356.583 197.654 -13263.8 GPRESSURE: 646400 561.344 16.5987 -225.786 51.3759 486.404 70.3144 -222.326 -12.7057 -1173.55 PRESSAVG: 646400 660.041 -8.60782 -41.3567 -8.60782 335.109 194.813 -51.3597 210.35 -934.174 GPRESSAVG: 646400 657.461 -6.3772 -56.5125 -1.14387 336.088 186.851 -52.8627 194.682 -934.933 ENERGY: 646400 6395.2306 12117.1331 5001.5641 255.5509 -113526.3187 1179.5682 1.0013 0.0000 35044.9960 -53531.2744 307.0425 -88576.2705 -53342.6286 307.3181 -12366.6802 -41.9329 456962.2859 20.3254 19.5389 SMD 646500 -13.3262 -11.7798 4.5971 0 0 -394.926 PRESSURE: 646500 -11600.2 -170.861 -157.11 -170.861 -12602.8 215.917 -169.59 223.886 -13249.5 GPRESSURE: 646500 709.066 -152.658 41.7867 -79.1379 157.783 158.509 127.455 117.148 -1261.14 PRESSAVG: 646500 732.735 68.3289 -126.105 68.3289 419.524 103.496 -136.849 109.108 -1134.23 GPRESSAVG: 646500 738.198 67.6627 -122.757 61.9116 426.955 115.503 -121.273 112.879 -1139.22 ENERGY: 646500 6329.0492 12049.4618 5045.8988 243.2799 -113466.0765 1271.0393 1.3432 0.0000 34972.4634 -53553.5409 306.4070 -88526.0043 -53369.6439 307.5492 -12484.1522 -131.4317 455751.9583 6.0110 8.6446 SMD 646600 -13.3544 -11.803 4.38679 0 0 -380.383 PRESSURE: 646600 -11048.5 -305.253 92.9487 -305.253 -11739.4 272.088 82.3323 270.816 -12813.4 GPRESSURE: 646600 1071.66 -239.356 106.991 -160.06 572.238 253.128 103.351 -9.38765 -755.477 PRESSAVG: 646600 663.417 55.9805 -82.1523 55.9805 395.532 106.541 -94.1454 108.272 -1016.64 GPRESSAVG: 646600 661.213 53.7093 -77.3089 56.4783 392.325 105.461 -99.7442 110.67 -1019.3 ENERGY: 646600 6319.6714 12162.0847 5098.8981 255.3749 -113473.2929 1258.5511 1.1706 0.0000 34893.1540 -53484.3882 305.7121 -88377.5422 -53298.9059 307.3778 -11867.0897 296.1402 455629.4901 14.1029 11.4141 SMD 646700 -13.0933 -11.7312 4.22059 0 0 -368.905 PRESSURE: 646700 -11854 29.3956 -120.662 29.3956 -12019.9 125.147 -130.773 122.821 -13220.9 GPRESSURE: 646700 534.566 248.389 -297.886 174.242 373.939 94.4416 -214.664 -7.53161 -1108.64 PRESSAVG: 646700 673.166 65.453 -67.8391 65.453 382.81 177.403 -75.813 174.093 -1101.83 GPRESSAVG: 646700 672.396 64.632 -70.6751 72.9823 385.552 169.96 -92.0441 166.256 -1095.76 ENERGY: 646700 6353.4270 12196.1014 4993.4549 248.5314 -113431.9739 1237.4969 1.4602 0.0000 34954.0631 -53447.4390 306.2458 -88401.5021 -53263.2267 307.4011 -12364.9442 -66.7102 456554.6877 -15.2832 -12.6025 SMD 646800 -13.0869 -11.8707 4.35103 0 0 -378.038 PRESSURE: 646800 -11455 146.089 97.1582 146.089 -11958.2 -182.89 75.425 -179.971 -13399.8 GPRESSURE: 646800 721.099 244.339 -39.4163 155.478 333.324 -182.322 112.633 -332.394 -1263.36 PRESSAVG: 646800 694.725 49.9976 -66.6552 49.9976 448.796 31.4589 -82.7878 33.354 -1116.5 GPRESSAVG: 646800 705.485 59.8434 -73.4944 35.376 445.278 30.5986 -62.8057 39.014 -1112.18 ENERGY: 646800 6296.1394 12226.1334 5041.6755 245.8183 -113488.9552 1162.7611 1.7877 0.0000 35104.9672 -53409.6726 307.5679 -88514.6398 -53219.0801 307.4416 -12270.9990 -69.6447 456116.4625 9.0053 12.8610 SMD 646900 -13.4898 -11.9269 4.40856 0 0 -382.104 PRESSURE: 646900 -11614.2 24.0209 -10.5332 24.0209 -11742.8 45.3886 -36.092 56.0867 -13070.3 GPRESSURE: 646900 748.931 -78.745 37.3349 45.5217 440.109 -100.089 23.623 67.3872 -944.393 PRESSAVG: 646900 652.616 65.6305 -22.1689 65.6305 469.266 56.3274 -46.8695 62.0955 -1126.52 GPRESSAVG: 646900 645.057 47.0611 -8.08776 76.0378 473.219 59.5496 -53.8824 66.3467 -1133.37 ENERGY: 646900 6392.8577 12171.1241 5042.1408 262.4567 -113635.1149 1331.0261 2.4875 0.0000 34970.7570 -53462.2649 306.3920 -88433.0219 -53279.3833 307.6521 -12142.4442 81.5491 456174.5803 -1.5456 -5.0307 SMD 647000 -13.3562 -12.1432 4.43955 0 0 -384.327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 647000 -12282.8 -247.132 -260.318 -247.132 -12157 408.747 -271.818 418.092 -13510 GPRESSURE: 647000 457.584 -22.0218 -145.303 -161.221 172.964 193.315 -28.4943 142.551 -1174.29 PRESSAVG: 647000 594.153 11.3398 -10.8238 11.3398 447.485 80.0671 -29.1307 91.4334 -964.43 GPRESSAVG: 647000 597.409 18.5481 -10.6032 6.11062 439.375 86.1066 -32.1546 90.9144 -962.71 TIMING: 647000 CPU: 15036.5, 0.023234/step Wall: 15036.5, 0.023234/step, 34.5477 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 647000 6375.5159 12151.7012 4978.9223 237.4108 -113437.7702 1237.2027 1.8031 0.0000 34928.8244 -53526.3898 306.0246 -88455.2141 -53346.0819 307.0935 -12649.9055 -181.2470 456798.6360 25.7364 24.6914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 647000 WRITING COORDINATES TO DCD FILE AT STEP 647000 WRITING COORDINATES TO RESTART FILE AT STEP 647000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 647000 FINISHED WRITING RESTART VELOCITIES SMD 647100 -13.3602 -12.1162 4.19233 0 0 -367.219 PRESSURE: 647100 -11548.6 -103.711 -89.849 -103.711 -11309.1 275.102 -99.3001 270.779 -12817.6 GPRESSURE: 647100 984.731 -8.64822 66.2138 20.3611 812.661 123.562 82.6918 85.5007 -751.564 PRESSAVG: 647100 613.303 17.4556 59.9839 17.4556 452.095 80.92 49.5341 84.6277 -991.729 GPRESSAVG: 647100 612.931 27.9818 57.5845 18.6777 444.932 75.7285 52.3503 78.5483 -997.496 ENERGY: 647100 6405.3008 12195.5906 5061.2480 246.1436 -113784.2932 1447.2325 2.0152 0.0000 34939.0200 -53487.7425 306.1140 -88426.7625 -53308.6560 307.3946 -11891.7779 348.6093 456464.6226 24.5561 20.1221 SMD 647200 -13.4926 -12.4487 4.48739 0 0 -387.79 PRESSURE: 647200 -11846.2 53.8244 -112.814 53.8244 -12073.4 -25.9046 -127.638 -27.3738 -12755 GPRESSURE: 647200 411.204 -162.758 -15.8186 -0.0364438 191.465 107.362 -13.1138 158.968 -957.173 PRESSAVG: 647200 676.53 68.3196 -52.4486 68.3196 458.251 23.728 -63.5426 20.4274 -1150.46 GPRESSAVG: 647200 668.353 60.697 -55.842 66.9187 460.8 29.2573 -57.1495 30.5217 -1153.21 ENERGY: 647200 6372.6273 12232.4802 5025.0222 254.2879 -113492.4354 1202.9345 2.0180 0.0000 34923.7041 -53479.3610 305.9798 -88403.0652 -53299.5946 307.2301 -12224.8723 -118.1684 457465.0809 -5.2274 -8.0186 SMD 647300 -13.6672 -12.0751 4.42268 0 0 -383.363 PRESSURE: 647300 -11793.6 10.4465 167.729 10.4465 -11331.7 117.427 155.649 115.295 -13384.8 GPRESSURE: 647300 478.136 -63.3319 82.6231 -390.793 633.447 260.266 125.63 105.271 -1184.23 PRESSAVG: 647300 630.442 77.5988 46.4941 77.5988 445.775 71.3457 34.6324 67.6914 -1077.22 GPRESSAVG: 647300 628.716 76.2915 49.7336 74.337 454.729 78.7075 29.8155 62.4439 -1068.99 ENERGY: 647300 6441.7323 12205.0629 5045.2289 233.4403 -113409.1881 1185.7385 1.2715 0.0000 34772.0096 -53524.7041 304.6507 -88296.7137 -53345.2492 306.6065 -12170.0554 -24.2162 458039.4991 -0.3333 4.8169 SMD 647400 -13.8858 -12.0534 4.20743 0 0 -368.477 PRESSURE: 647400 -11786.3 393.616 91.4121 393.616 -11482.1 129.275 80.9166 126.384 -13218.2 GPRESSURE: 647400 348.971 324.175 82.9525 303.884 614.476 370.693 -22.1302 240.569 -1003.25 PRESSAVG: 647400 546.583 -17.4132 -11.1826 -17.4132 520.893 9.02506 -22.2628 7.89062 -1011.89 GPRESSAVG: 647400 544.523 -20.7553 -10.1242 -7.19532 511.484 11.3511 -17.4349 10.6392 -1002.37 ENERGY: 647400 6264.9939 12292.4847 5009.8360 245.5148 -113696.8563 1335.4202 0.7853 0.0000 35020.2087 -53527.6127 306.8253 -88547.8214 -53339.4245 306.8363 -12162.2335 -13.2660 456793.7760 18.5278 17.8776 SMD 647500 -13.6845 -11.9169 4.07917 0 0 -359.635 PRESSURE: 647500 -11455.3 258.098 196.76 258.098 -11480 -295.153 181.887 -290.036 -12768.9 GPRESSURE: 647500 726.771 59.6999 -14.2902 134.766 720.879 -216.373 14.5963 -157.397 -855.194 PRESSAVG: 647500 511.487 48.2184 -45.9481 48.2184 562.65 18.235 -59.8378 21.1558 -1063.11 GPRESSAVG: 647500 518.621 50.2865 -53.3043 37.9761 571.051 18.3424 -66.5614 19.514 -1070.33 ENERGY: 647500 6165.7607 12185.3343 5012.9364 246.9744 -113667.8000 1473.3282 1.6032 0.0000 35038.3041 -53543.5589 306.9838 -88581.8630 -53360.5928 307.4753 -11901.3814 197.4854 457736.1957 3.6754 6.4471 SMD 647600 -13.5353 -12.1505 4.0967 0 0 -360.923 PRESSURE: 647600 -11799.4 301.096 3.70892 301.096 -11697.3 68.2783 -14.1423 81.3276 -13471.7 GPRESSURE: 647600 514.532 13.7802 220.771 162.272 442.409 154.576 -35.0066 142.83 -1390.08 PRESSAVG: 647600 469.79 -61.4461 29.8005 -61.4461 529.508 34.0692 13.0357 41.0857 -951.267 GPRESSAVG: 647600 471.635 -54.6952 29.9271 -59.2077 533.061 33.5665 21.1167 37.5671 -953.449 ENERGY: 647600 6296.7873 12202.3422 5000.6955 265.9256 -113459.7754 1186.4768 2.1498 0.0000 35037.5868 -53467.8114 306.9775 -88505.3982 -53284.9470 307.2299 -12322.7629 -144.3785 457972.1702 16.0103 17.0822 SMD 647700 -14.0935 -12.3089 4.25872 0 0 -372.249 PRESSURE: 647700 -12452.5 378.98 -415.615 378.98 -11968.4 -191.519 -425.25 -183.112 -13691.5 GPRESSURE: 647700 -168.127 390.707 -220.13 220.3 -89.4892 -95.0399 -232.665 -163.514 -1533.76 PRESSAVG: 647700 470.491 25.0263 55.9864 25.0263 604.826 41.6462 39.3176 58.2636 -1051.24 GPRESSAVG: 647700 466.096 25.1568 49.7383 31.5064 597.107 34.8908 32.6812 57.9563 -1048.88 ENERGY: 647700 6358.5398 12207.1719 4972.3192 262.4556 -113477.5925 1164.9766 0.9850 0.0000 35013.7541 -53497.3902 306.7687 -88511.1443 -53310.7652 306.6164 -12704.1558 -597.1241 458323.5943 8.0255 4.7728 SMD 647800 -14.067 -12.406 4.38091 0 0 -380.808 PRESSURE: 647800 -11484.5 9.92035 -500.773 9.92035 -11235.9 -118.488 -504.442 -111.222 -13603.7 GPRESSURE: 647800 925.297 90.0454 -261.562 -141.324 839.569 -79.75 -272.573 -320.979 -1180.3 PRESSAVG: 647800 481.642 30.0536 -50.4097 30.0536 562.553 -10.585 -59.1847 -4.96752 -1043.34 GPRESSAVG: 647800 489.304 36.3056 -44.2043 20.6695 558.093 -9.22733 -62.0965 -2.25289 -1041.69 ENERGY: 647800 6312.7918 12172.6584 5003.9854 253.8895 -113786.5851 1487.7723 0.6656 0.0000 34977.0093 -53577.8129 306.4468 -88554.8221 -53398.0363 307.3364 -12108.0250 194.8550 456469.6467 0.2838 1.9016 SMD 647900 -14.0203 -12.146 4.3727 0 0 -380.307 PRESSURE: 647900 -12168.6 87.5681 -296.48 87.5681 -12174 87.6773 -304.716 96.2307 -13818.4 GPRESSURE: 647900 604.072 115.835 -176.636 161.865 28.5612 45.7954 -199.213 -53.9391 -1621.28 PRESSAVG: 647900 641.707 -75.5932 -48.4816 -75.5932 458.055 57.4513 -56.0896 63.676 -1093.45 GPRESSAVG: 647900 637.586 -76.1529 -46.9788 -70.3676 458.822 57.657 -43.4799 49.8797 -1095.4 ENERGY: 647900 6360.4095 12042.0208 5060.2273 241.4188 -113368.6015 1116.1687 0.5062 0.0000 34977.4915 -53570.3586 306.4510 -88547.8501 -53390.5819 306.8248 -12720.3227 -329.5480 456467.2492 2.1048 0.3377 SMD 648000 -13.77 -11.9186 4.39098 0 0 -381.647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 648000 -11726.6 -59.8049 -329.069 -59.8049 -11363.4 60.687 -330.854 69.7976 -13068.5 GPRESSURE: 648000 1055.88 -89.2827 -21.3026 -23.552 886.454 -138.812 -204.881 -71.3401 -798.887 PRESSAVG: 648000 498.11 -1.15213 -49.0239 -1.15213 509.124 55.3951 -53.58 63.6024 -994.363 GPRESSAVG: 648000 501.625 -20.5147 -40.7709 7.88116 511.356 51.6123 -58.193 76.1926 -1004.92 TIMING: 648000 CPU: 15059.8, 0.0233159/step Wall: 15059.8, 0.0233159/step, 34.663 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 648000 6302.9161 12163.8393 5057.2661 249.4946 -113873.2409 1394.7785 0.3964 0.0000 35220.8427 -53483.7073 308.5831 -88704.5500 -53291.6417 307.7415 -12052.8275 381.1506 455315.6405 4.2901 2.6864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 648000 WRITING COORDINATES TO DCD FILE AT STEP 648000 WRITING COORDINATES TO RESTART FILE AT STEP 648000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 648000 FINISHED WRITING RESTART VELOCITIES SMD 648100 -13.6963 -11.9057 4.41177 0 0 -383.16 PRESSURE: 648100 -12092.8 246.126 211.298 246.126 -11480.2 194.879 206.591 196.752 -12910.3 GPRESSURE: 648100 509.863 265.888 164.625 257.997 575.594 245.236 202.711 -117.651 -1091.83 PRESSAVG: 648100 453.048 17.6134 1.73729 17.6134 626.428 115.401 -2.89706 120.195 -998.256 GPRESSAVG: 648100 441.529 31.7102 -0.275425 14.8815 622.289 126.249 -8.95388 113.076 -984.838 ENERGY: 648100 6322.7938 12188.7117 5066.6182 247.6202 -113672.8825 1283.0364 0.7343 0.0000 35047.7328 -53515.6351 307.0664 -88563.3678 -53326.9965 307.7380 -12161.0805 -2.1233 455196.6100 27.0733 26.3267 SMD 648200 -14.1064 -11.8575 4.70732 0 0 -403.765 PRESSURE: 648200 -11719.7 322.447 148.43 322.447 -11261.8 -250.04 142.929 -247.575 -12787.3 GPRESSURE: 648200 739.021 199.106 32.4061 277.709 737.134 25.2576 33.1497 -65.5813 -888.692 PRESSAVG: 648200 542.726 162.98 45.4305 162.98 581.389 85.9008 43.3015 85.0798 -1081.73 GPRESSAVG: 648200 546.844 161.57 45.289 157.665 585.122 78.7154 48.5281 88.7344 -1085.63 ENERGY: 648200 6231.6359 12158.0830 5053.4480 251.2684 -113670.5236 1367.5814 0.8473 0.0000 35174.8639 -53432.7956 308.1803 -88607.6596 -53248.2639 307.4400 -11922.9287 195.8209 455109.2604 14.1276 15.4446 LDB: ============= START OF LOAD BALANCING ============== 15108.9 LDB: ============== END OF LOAD BALANCING =============== 15108.9 SMD 648300 -13.9993 -11.4631 4.60368 0 0 -396.633 PRESSURE: 648300 -12014 -54.709 59.0117 -54.709 -11587 -155.844 50.4654 -152.208 -13362.9 GPRESSURE: 648300 124.654 -8.43695 63.4847 110.683 450.267 -118.494 -225.485 -86.6628 -1258.85 PRESSAVG: 648300 415.683 33.5928 92.7596 33.5928 521.263 -21.251 84.443 -16.8962 -1083.38 GPRESSAVG: 648300 415.003 31.993 80.4006 37.99 521.579 -25.363 80.7475 -15.7635 -1080.77 ENERGY: 648300 6322.1931 12230.3466 5052.1450 231.0721 -113644.9490 1165.8084 1.3891 0.0000 35192.0669 -53449.9277 308.3310 -88641.9947 -53263.4524 307.9699 -12321.2730 -227.9759 456608.5606 -48.8101 -48.0630 LDB: ============= START OF LOAD BALANCING ============== 15111.2 LDB: TIME 15111.2 LOAD: AVG 1.54572 MAX 1.59324 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26096 LDB: TIME 15111.2 LOAD: AVG 1.54572 MAX 1.59324 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26096 LDB: ============== END OF LOAD BALANCING =============== 15111.2 SMD 648400 -13.6347 -11.3142 4.3912 0 0 -381.94 PRESSURE: 648400 -11899.6 -190.476 305.879 -190.476 -12095.4 99.1333 295.88 97.728 -13249.6 GPRESSURE: 648400 413.247 11.4823 149.412 -79.0135 155.681 87.7594 232.91 -12.1519 -1211.42 PRESSAVG: 648400 498.27 -1.951 3.00076 -1.951 511.339 129.937 -4.3002 130.278 -962.148 GPRESSAVG: 648400 503.068 -1.05411 10.0829 -4.46995 511.721 116.916 2.98619 135.86 -963.293 ENERGY: 648400 6376.1558 12086.3247 5055.0272 255.0912 -113643.0632 1290.6341 0.9529 0.0000 35135.9694 -53442.9078 307.8395 -88578.8771 -53259.1792 307.8927 -12414.8754 -214.1626 456441.2387 15.8204 17.1654 SMD 648500 -13.0273 -11.8039 4.07888 0 0 -360.31 PRESSURE: 648500 -12240.7 85.0553 -325.903 85.0553 -12012.9 239.598 -336.922 238.331 -14064.9 GPRESSURE: 648500 570.064 22.3152 -211.377 2.91812 327.214 141.306 -441.612 134.163 -1659.41 PRESSAVG: 648500 614.851 8.42593 -13.3597 8.42593 482.958 121.14 -25.543 119.978 -1086.36 GPRESSAVG: 648500 618.286 18.0422 -3.72473 9.60757 482.744 125.381 -29.978 108.158 -1087.79 ENERGY: 648500 6324.3541 12239.3225 5017.9023 227.7394 -113673.7557 1122.6853 0.8454 0.0000 35302.8722 -53438.0346 309.3018 -88740.9068 -53253.6430 308.2366 -12772.8222 -254.0428 455778.1683 3.8148 4.4144 SMD 648600 -13.6813 -11.8997 4.27999 0 0 -374.352 PRESSURE: 648600 -12123.2 118.932 335.511 118.932 -11786.6 33.707 327.682 32.5587 -13962.8 GPRESSURE: 648600 437.151 -80.2839 65.3759 81.1469 336.287 29.1808 64.8792 -85.6815 -1547.93 PRESSAVG: 648600 629.292 -63.7536 -34.2691 -63.7536 556.554 -34.9804 -43.34 -34.9524 -1125.52 GPRESSAVG: 648600 625.278 -73.0445 -47.8218 -65.5364 562.594 -26.7136 -41.751 -28.1809 -1131.65 ENERGY: 648600 6325.6008 12236.5337 5030.7774 231.6262 -113481.3293 1012.6097 0.8317 0.0000 35139.9976 -53503.3522 307.8748 -88643.3498 -53319.0696 308.3542 -12624.2002 -258.1631 455789.7243 20.1072 18.7408 SMD 648700 -13.7006 -11.5371 4.85722 0 0 -414.527 PRESSURE: 648700 -11839.5 -102.782 -133.51 -102.782 -12279.7 474.656 -130.341 482.445 -13424.7 GPRESSURE: 648700 839.159 40.4387 -56.4717 -267.428 223.207 406.172 -35.5769 250.957 -1267.31 PRESSAVG: 648700 592.808 -19.4791 -17.2642 -19.4791 583.056 61.9502 -20.0338 65.1405 -1176.72 GPRESSAVG: 648700 594.645 -24.2011 -11.7831 -14.5912 575.856 70.0954 -23.2627 68.4777 -1173.93 ENERGY: 648700 6281.3711 12106.9564 5033.9123 236.0497 -113569.4193 1243.1233 0.2961 0.0000 35310.7280 -53356.9823 309.3706 -88667.7103 -53166.1767 307.6291 -12514.6434 -68.3144 454975.8283 -0.2856 -1.1438 SMD 648800 -13.0381 -11.5186 4.6608 0 0 -400.949 PRESSURE: 648800 -11298.6 -64.1384 -105.654 -64.1384 -10941.7 343.564 -117.082 355.452 -12136.6 GPRESSURE: 648800 1186.71 -51.1309 12.2252 51.1845 1335.44 258.38 -110.209 141.053 20.5388 PRESSAVG: 648800 639.192 -95.0983 18.0173 -95.0983 505.49 102.329 13.3064 113.582 -1132.47 GPRESSAVG: 648800 636.798 -83.3942 23.5513 -104.978 501.813 93.4289 14.5556 109.908 -1139.09 ENERGY: 648800 6311.3822 12260.8800 5079.0529 237.5422 -114102.6026 1646.1966 0.6794 0.0000 35295.2342 -53271.6352 309.2349 -88566.8694 -53085.3107 309.0444 -11458.9832 847.5638 454557.8138 4.0723 -0.1585 SMD 648900 -12.6427 -11.6798 4.43177 0 0 -385.106 PRESSURE: 648900 -12195.3 -43.0456 -101.344 -43.0456 -11919.7 222.949 -103.828 233.655 -13467.7 GPRESSURE: 648900 110.867 -223.08 -183.567 59.691 -181.259 -55.9401 -71.2788 158.945 -1429.28 PRESSAVG: 648900 640.723 -142.868 -25.583 -142.868 487.87 55.8648 -34.1739 69.28 -1095.65 GPRESSAVG: 648900 644.353 -145.354 -27.7336 -136.942 483.727 62.3818 -33.4343 63.3273 -1091.71 ENERGY: 648900 6372.8460 12163.7118 5031.6827 243.8859 -113350.4675 974.5118 0.2992 0.0000 35260.6683 -53302.8618 308.9320 -88563.5301 -53120.6236 308.3888 -12527.5342 -499.8892 456582.4470 10.9796 12.1226 SMD 649000 -13.0812 -11.2094 4.54298 0 0 -392.903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 649000 -11777.1 125.053 85.8361 125.053 -10714.1 209.205 72.3942 219.263 -12921.4 GPRESSURE: 649000 529.607 -10.9383 44.9836 98.8074 803.644 197.468 15.5974 240.98 -1263.77 PRESSAVG: 649000 578.082 -77.1454 63.4512 -77.1454 553.058 73.2541 54.699 85.8427 -1160.68 GPRESSAVG: 649000 575.843 -72.2443 63.5111 -80.3691 554.359 70.3134 58.9466 95.4139 -1159.42 TIMING: 649000 CPU: 15083, 0.0231835/step Wall: 15083, 0.0231835/step, 34.4597 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 649000 6326.6804 12274.7186 5078.5066 229.1090 -113335.5241 1025.2335 1.3395 0.0000 35121.7899 -53278.1466 307.7153 -88399.9365 -53091.5711 308.2753 -11804.2296 23.1598 456417.0132 -9.8453 -9.7387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 649000 WRITING COORDINATES TO DCD FILE AT STEP 649000 WRITING COORDINATES TO RESTART FILE AT STEP 649000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 649000 FINISHED WRITING RESTART VELOCITIES SMD 649100 -13.2053 -11.3969 4.9328 0 0 -420.056 PRESSURE: 649100 -11469.1 -163.465 -124.303 -163.465 -10870.7 140.417 -131.915 145.231 -12877.2 GPRESSURE: 649100 1097.92 67.0266 55.394 48.5218 1045.52 -94.304 -25.7891 58.8097 -765.057 PRESSAVG: 649100 430.697 7.8299 41.086 7.8299 669.411 142.566 27.6898 150.904 -1117.94 GPRESSAVG: 649100 429.637 -0.502608 45.7855 2.47177 677.576 140.502 22.1219 141.731 -1114.93 ENERGY: 649100 6333.6348 12174.0346 5117.7054 248.3526 -113835.4499 1315.2363 0.6574 0.0000 35458.2802 -53187.5488 310.6634 -88645.8289 -52998.9411 309.1377 -11738.9892 459.4594 454384.1830 -5.9436 -2.5710 SMD 649200 -13.2609 -11.7512 4.74852 0 0 -407.322 PRESSURE: 649200 -11530.6 -566.352 125.726 -566.352 -11403 350.714 127.702 351.654 -12747.5 GPRESSURE: 649200 762.215 -183.118 338.303 -298.681 532.236 116.14 119.154 -112.437 -731.402 PRESSAVG: 649200 578.892 -28.0289 19.3073 -28.0289 573.852 77.9379 18.188 79.0334 -1148.72 GPRESSAVG: 649200 574.434 -25.6537 17.2187 -20.8484 570.272 76.8475 3.5504 80.3131 -1149.85 ENERGY: 649200 6385.6554 12188.8026 5087.3561 240.0910 -113598.9586 1269.1165 0.9451 0.0000 35286.4821 -53140.5099 309.1582 -88426.9920 -52953.0766 309.3015 -11893.6939 187.6829 455767.4761 1.3402 -1.7145 SMD 649300 -13.2793 -11.691 4.07676 0 0 -360.718 PRESSURE: 649300 -11061.9 82.9172 158.13 82.9172 -11055.9 351.298 156.344 342.908 -13051.1 GPRESSURE: 649300 904.76 -34.8721 68.9354 11.0319 915.067 -51.5876 53.8455 -38.561 -1109.79 PRESSAVG: 649300 594.322 3.657 76.7429 3.657 573.877 234.383 75.4258 234.611 -1109.03 GPRESSAVG: 649300 600.48 -5.75307 60.9521 7.59155 565.752 222.223 80.0293 229.906 -1110.8 ENERGY: 649300 6314.7395 12320.3765 5035.2206 243.7217 -113425.5141 1289.2050 0.7441 0.0000 35121.0782 -53100.4284 307.7090 -88221.5066 -52915.5043 309.1729 -11722.9598 236.6777 455611.4725 19.7215 18.4756 SMD 649400 -13.7045 -11.7963 4.19499 0 0 -369.003 PRESSURE: 649400 -11989.1 -110.535 421.739 -110.535 -11845.1 383.354 422.849 381.262 -13390.9 GPRESSURE: 649400 270.719 -114.535 94.8586 -55.1218 236.385 294.626 115.78 260.108 -1514.4 PRESSAVG: 649400 629.841 -43.9377 32.0771 -43.9377 555.701 -1.40133 29.7567 -6.38591 -1108.78 GPRESSAVG: 649400 629.889 -48.2244 38.7475 -53.7801 564.669 18.8943 31.8184 4.30255 -1111.17 ENERGY: 649400 6468.3802 12316.3310 5073.6315 246.1487 -113113.5298 906.6016 0.9505 0.0000 34973.1223 -53128.3640 306.4127 -88101.4863 -52949.1102 309.3493 -12408.3480 -335.7655 456861.3222 25.5864 27.7943 SMD 649500 -13.8074 -11.6259 4.18858 0 0 -368.626 PRESSURE: 649500 -10915.2 -36.9784 375.641 -36.9784 -11251 366.016 379.819 371.071 -13072.7 GPRESSURE: 649500 947.728 22.8669 40.7921 -41.5938 850.6 363.825 383.735 225.113 -1144.56 PRESSAVG: 649500 545.937 -46.22 61.5454 -46.22 528.859 109.22 61.3733 111.915 -1085.1 GPRESSAVG: 649500 541.669 -39.4554 63.4563 -37.8586 527.827 100.025 66.9343 115.001 -1078 ENERGY: 649500 6316.9240 12250.6121 5087.7173 249.0595 -113563.8788 1196.9924 1.3892 0.0000 35274.9520 -53186.2322 309.0572 -88461.1842 -52998.1848 308.1535 -11746.2944 217.9242 455312.7735 -3.4359 -2.8333 SMD 649600 -13.2827 -11.6052 3.93066 0 0 -350.776 PRESSURE: 649600 -10873.8 -185.902 42.0273 -185.902 -10887.7 69.4789 30.0476 82.6539 -12781.8 GPRESSURE: 649600 1012.57 -227.74 -194.411 -319.751 984.838 1.65156 -31.2787 50.7724 -678.36 PRESSAVG: 649600 681.095 -53.2646 176.989 -53.2646 645.829 72.32 172.902 82.2396 -1288.95 GPRESSAVG: 649600 679.59 -53.8517 172.296 -57.5215 647.078 75.4077 178.561 77.1621 -1284.04 ENERGY: 649600 6239.7308 12284.5212 5100.9092 229.5591 -113568.9098 1315.1255 2.3381 0.0000 35205.6593 -53191.0666 308.4501 -88396.7259 -53009.1415 308.2880 -11514.4077 439.6830 454922.4301 12.6571 14.2108 SMD 649700 -13.346 -11.4938 4.10198 0 0 -362.748 PRESSURE: 649700 -11267.9 96.8083 62.3808 96.8083 -11587.4 -155.823 60.6598 -129.564 -13070.7 GPRESSURE: 649700 706.871 74.6474 75.0655 -18.5123 474.269 -132.586 153.974 -51.4493 -1035.1 PRESSAVG: 649700 654.086 -125.101 71.3354 -125.101 528.856 3.33963 63.0112 21.4245 -1194.68 GPRESSAVG: 649700 667.353 -119.32 75.6564 -121.151 524.958 0.913558 65.9106 17.5352 -1192 ENERGY: 649700 6296.3099 12271.2075 5058.8176 244.8212 -113350.1000 1276.2481 1.8409 0.0000 35075.6140 -53125.2407 307.3107 -88200.8548 -52941.8741 308.8781 -11975.3587 48.6800 455660.7058 -3.9122 0.1034 SMD 649800 -13.7082 -11.7817 4.24924 0 0 -373.049 PRESSURE: 649800 -11578.5 -64.2421 380.554 -64.2421 -12334.1 -260.38 376.469 -234.47 -13811.7 GPRESSURE: 649800 757.545 7.72896 410.337 -42.6912 155.643 21.1892 172.467 41.8514 -1501.05 PRESSAVG: 649800 816.009 -69.6812 192.943 -69.6812 394.115 0.489476 189.888 24.7817 -1178.38 GPRESSAVG: 649800 808.864 -66.828 198.65 -74.5578 410.664 8.94325 181.002 24.9158 -1185.9 ENERGY: 649800 6440.0699 12342.9219 5014.3027 246.6509 -113384.3559 1155.1790 1.1410 0.0000 35088.4543 -53095.6362 307.4232 -88184.0905 -52913.3172 308.5380 -12574.7718 -195.9552 455153.1235 10.5830 11.2091 SMD 649900 -13.8382 -11.9193 4.12119 0 0 -364.222 PRESSURE: 649900 -11666.2 -119.315 279.792 -119.315 -12344.8 -19.2732 272.342 -6.06471 -13768.6 GPRESSURE: 649900 952.239 -94.7522 225.905 -74.0451 302.464 217.261 176.984 174.535 -905.473 PRESSAVG: 649900 801.417 -2.41695 60.8858 -2.41695 354.627 40.8781 53.3361 59.4806 -1140.26 GPRESSAVG: 649900 795.485 -11.4935 60.2284 0.564963 343.693 50.4498 64.2115 57.2654 -1137.22 ENERGY: 649900 6345.4371 12433.5163 5040.3405 244.4717 -113845.8402 1322.8204 1.2144 0.0000 35334.3672 -53123.6724 309.5777 -88458.0396 -52940.7594 309.3086 -12593.2221 116.4103 454805.4252 5.2618 0.6523 SMDTITLE: TS CURRENT_POSITION FORCE SMD 650000 -13.8492 -11.918 4.1338 0 0 -365.168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 650000 -11551.3 14.7531 -64.2688 14.7531 -12197.6 46.5446 -78.699 56.423 -13203.6 GPRESSURE: 650000 504.794 -10.8713 -129.546 -11.2256 253.655 53.1725 -47.3942 -41.7364 -747.817 PRESSAVG: 650000 610.552 2.45944 129.416 2.45944 444.338 -68.1747 119.114 -57.5025 -1074.06 GPRESSAVG: 650000 607.493 11.4929 133.321 -1.73231 446.541 -91.0438 107.874 -55.1419 -1075.3 TIMING: 650000 CPU: 15106.1, 0.0231397/step Wall: 15106.1, 0.0231397/step, 34.3882 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650000 6306.1951 12258.5747 5052.7876 243.2751 -113437.3301 1196.6305 1.7343 0.0000 35183.3812 -53194.7517 308.2549 -88378.1328 -53009.0590 309.0083 -12317.4906 3.5440 455107.2038 -6.3914 -7.0878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650000 WRITING COORDINATES TO DCD FILE AT STEP 650000 WRITING COORDINATES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART VELOCITIES SMD 650100 -13.907 -11.6831 4.40836 0 0 -384.313 PRESSURE: 650100 -11203.5 -182.916 61.3911 -182.916 -11582.5 188.867 52.4976 197.251 -13206.3 GPRESSURE: 650100 867.225 -201.99 2.53409 -290.372 861.012 176.95 -36.037 253.212 -881.401 PRESSAVG: 650100 662.936 -15.0295 -7.9685 -15.0295 494.444 -7.7578 -19.8933 -0.78448 -1122.77 GPRESSAVG: 650100 660.339 -19.0649 -16.176 -9.77046 492.188 -3.87371 -19.4248 -4.73368 -1124.81 ENERGY: 650100 6288.1441 12191.8571 5072.3634 239.0153 -113554.3487 1376.8213 1.1389 0.0000 35263.5536 -53121.4551 308.9573 -88385.0087 -52934.7503 309.1621 -11997.4287 282.2786 454655.5437 11.5362 9.2405 SMD 650200 -13.2262 -11.3978 4.33456 0 0 -379.255 PRESSURE: 650200 -11336.6 -244.094 -375.511 -244.094 -12515.3 117.884 -380.363 129.756 -13272.9 GPRESSURE: 650200 658.11 -224.012 -203.814 -174.02 -272.972 225.158 -53.8854 94.1517 -1575.13 PRESSAVG: 650200 653.094 -115.372 31.3266 -115.372 480.067 33.8308 25.2424 46.3764 -1250.2 GPRESSAVG: 650200 659.035 -113.169 32.3851 -112.358 482.247 38.2835 34.0028 54.5341 -1250.01 ENERGY: 650200 6335.6816 12219.0869 5032.5895 238.6893 -113337.1301 1075.1727 1.3743 0.0000 35386.7141 -53047.8217 310.0364 -88434.5358 -52860.1924 309.5304 -12374.8992 -396.6644 456192.0441 -39.0136 -36.2423 SMD 650300 -12.9713 -11.3175 4.17195 0 0 -368.027 PRESSURE: 650300 -11608.8 -97.8701 -226.181 -97.8701 -11994.6 -165.473 -230.526 -165.448 -13124.1 GPRESSURE: 650300 496.184 5.24155 -157.347 -19.3566 38.517 1.80591 -235.028 -80.5738 -1470.52 PRESSAVG: 650300 707.271 -39.5316 27.5783 -39.5316 410.888 92.6309 21.8677 99.8832 -1158.95 GPRESSAVG: 650300 713.229 -28.5015 29.7235 -49.7583 409.384 98.8864 20.7964 99.8253 -1164.17 ENERGY: 650300 6306.1902 12277.0947 4999.5405 240.0096 -113218.4710 1029.7602 1.6258 0.0000 35320.3264 -53043.9236 309.4547 -88364.2500 -52859.0420 309.8397 -12242.4713 -311.9398 456698.4434 -13.5980 -13.8536 SMD 650400 -13.1344 -11.3696 4.38521 0 0 -382.913 PRESSURE: 650400 -11631.4 177.099 125.359 177.099 -11346.5 -34.4773 117.193 -38.2507 -13430 GPRESSURE: 650400 743.837 105.367 -56.2938 181.871 1023.35 45.3866 7.18651 -21.2552 -1267.08 PRESSAVG: 650400 606.372 -3.63849 101.003 -3.63849 465.467 97.3644 92.8913 94.7836 -1121.88 GPRESSAVG: 650400 604.707 -12.5697 100.223 -4.13919 466.011 91.8551 86.2679 93.9522 -1113.55 ENERGY: 650400 6322.4656 12252.1550 5013.6519 251.3355 -113281.9201 1195.8238 1.7535 0.0000 35179.6995 -53065.0351 308.2226 -88244.7347 -52881.1607 309.0884 -12135.9609 166.7013 455555.7390 -16.6796 -14.2770 SMD 650500 -13.5023 -11.5125 4.84721 0 0 -415.082 PRESSURE: 650500 -11791.8 -187.565 67.1202 -187.565 -11832.3 329.669 56.7132 330.326 -13777.9 GPRESSURE: 650500 543.764 -190.349 59.2263 -104.088 481.975 317.81 164.134 260.632 -1416.93 PRESSAVG: 650500 606.885 -96.5376 57.9014 -96.5376 388.663 3.01418 46.2115 6.64748 -1081.82 GPRESSAVG: 650500 602.201 -105.705 57.6539 -95.239 385.101 -4.04285 55.2812 3.48669 -1080.1 ENERGY: 650500 6270.2285 12324.1777 5074.9448 256.9652 -113621.6288 1209.7616 1.8659 0.0000 35453.3535 -53030.3316 310.6202 -88483.6850 -52843.7860 310.3096 -12467.3192 -130.3974 455435.0444 -28.7558 -30.9322 SMD 650600 -13.4511 -11.477 4.63255 0 0 -400.237 PRESSURE: 650600 -11714.1 -71.9508 252.04 -71.9508 -12089.3 98.7082 244.675 106.763 -13767.9 GPRESSURE: 650600 551.999 -215.483 68.9312 -113.271 262.725 11.8627 143.461 241.204 -1579.42 PRESSAVG: 650600 680.456 -30.5391 69.3063 -30.5391 544.381 5.05593 63.4726 7.09297 -1181.66 GPRESSAVG: 650600 671.269 -20.8908 65.0679 -24.458 547.899 16.731 74.3642 9.96227 -1181.87 ENERGY: 650600 6358.8710 12283.4483 5029.4712 256.4176 -113452.8505 1221.9062 0.8139 0.0000 35187.4852 -53114.4369 308.2909 -88301.9221 -52930.7421 309.3663 -12523.8017 -254.8995 456819.5062 14.3907 12.4342 SMD 650700 -13.4802 -11.532 4.67327 0 0 -403.136 PRESSURE: 650700 -11798 -3.83148 529.505 -3.83148 -12277 150.378 531.798 159.932 -13695.4 GPRESSURE: 650700 494.716 -63.021 228.244 79.7018 339.909 219.225 277.967 213.861 -1386.39 PRESSAVG: 650700 559.754 -63.7163 137.606 -63.7163 525.677 175.127 131.792 184.842 -1026.67 GPRESSAVG: 650700 568.892 -72.2864 137.274 -76.1847 534.98 179.807 119.695 179.609 -1035.46 ENERGY: 650700 6366.9986 12219.6899 5096.8165 249.5756 -113632.3055 1209.8418 0.3268 0.0000 35381.1162 -53107.9400 309.9873 -88489.0562 -52924.4579 309.4579 -12590.1211 -183.9205 455929.6414 19.5867 22.8029 SMD 650800 -13.7256 -11.6476 4.2949 0 0 -376.917 PRESSURE: 650800 -11022.7 -140.402 248.238 -140.402 -11282.5 35.5792 254.871 37.8269 -13151.1 GPRESSURE: 650800 1135.59 -128.326 123.43 -122.793 975.332 62.9937 87.8205 -26.4216 -809.153 PRESSAVG: 650800 684.788 -122.199 46.7038 -122.199 493.828 93.3089 52.6253 99.9059 -1198.34 GPRESSAVG: 650800 684.979 -119.444 45.6897 -104.43 484.723 85.6544 47.0089 100.946 -1190.78 ENERGY: 650800 6407.2836 12207.5520 5039.3820 263.5702 -113590.5406 1280.3155 0.2434 0.0000 35337.5783 -53054.6156 309.6059 -88392.1939 -52871.9897 309.2634 -11818.7594 433.9245 455345.6277 -6.5765 -7.0260 SMD 650900 -13.4764 -11.4225 4.24299 0 0 -373.379 PRESSURE: 650900 -11828.5 -170.764 -333.083 -170.764 -11705.9 185.558 -324.507 192.075 -13450.4 GPRESSURE: 650900 75.3487 -147.986 -292.206 -229.443 347.017 287.773 -380.2 315.372 -1194.79 PRESSAVG: 650900 534.614 -85.8734 116.261 -85.8734 582.963 142.989 126.965 147.422 -1045.94 GPRESSAVG: 650900 535.528 -70.982 123.46 -96.72 570.331 134.699 130.384 158.707 -1050.21 ENERGY: 650900 6325.9256 12191.6444 5089.5672 246.5952 -113410.1358 1269.2740 0.4974 0.0000 35244.1613 -53042.4707 308.7874 -88286.6320 -52860.8940 309.4462 -12328.2990 -257.4734 455184.0944 23.8808 18.5481 SMD 651000 -13.774 -11.1137 4.09988 0 0 -363.506 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 651000 -11756.2 40.2603 200.627 40.2603 -12050.2 147.228 203.536 159.612 -13764 GPRESSURE: 651000 412.509 -131.459 275.872 -121.415 291.402 241.282 80.4323 -1.65067 -1574.49 PRESSAVG: 651000 558.384 -121.435 27.1081 -121.435 523.445 175.914 31.9302 181.267 -1128.82 GPRESSAVG: 651000 553.829 -143.927 38.2057 -116.738 535.97 180.333 26.8531 161.083 -1134.76 TIMING: 651000 CPU: 15129.3, 0.0231355/step Wall: 15129.3, 0.0231355/step, 34.3755 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 651000 6358.7612 12263.6893 5047.1404 252.8003 -113114.2080 1022.9661 1.1179 0.0000 35118.0716 -53049.6610 307.6827 -88167.7326 -52870.3428 308.6760 -12523.4336 -290.1942 456125.3212 -15.6625 -14.9867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 651000 WRITING COORDINATES TO DCD FILE AT STEP 651000 WRITING COORDINATES TO RESTART FILE AT STEP 651000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 651000 FINISHED WRITING RESTART VELOCITIES SMD 651100 -13.4618 -11.678 4.43259 0 0 -386.691 PRESSURE: 651100 -11668.9 -86.3406 -101.609 -86.3406 -11131.5 173.969 -95.6965 176.704 -13210.7 GPRESSURE: 651100 904.813 -226.227 -46.1774 -198.199 1257.78 214.774 -107.381 200.929 -1143.33 PRESSAVG: 651100 623.055 -24.3576 9.5125 -24.3576 436.246 70.5366 15.8245 79.4816 -1035.85 GPRESSAVG: 651100 631.983 -8.58519 4.11256 -30.0236 440.611 68.5832 24.4379 83.4937 -1029.91 ENERGY: 651100 6372.1242 12387.1618 5067.0494 230.0715 -113880.5013 1524.0160 0.5534 0.0000 35145.4119 -53154.1132 307.9222 -88299.5251 -52972.1178 308.4571 -12003.7003 339.7526 454617.2998 7.8184 14.2289 SMD 651200 -13.9341 -11.2506 4.877 0 0 -417.639 PRESSURE: 651200 -11902.3 2.74731 109.251 2.74731 -11198.5 -103.933 127.118 -113.976 -13177.6 GPRESSURE: 651200 738.98 -100.801 118.664 -94.9363 970.751 56.7359 93.9417 19.2038 -1055.19 PRESSAVG: 651200 651.701 -95.8674 8.88452 -95.8674 419.609 133.843 23.3149 129.5 -1123.95 GPRESSAVG: 651200 647.187 -102.677 -0.560534 -84.7171 410.288 141.574 16.5846 133.681 -1125.89 ENERGY: 651200 6270.7701 12227.7963 5094.8903 248.2242 -113780.3413 1480.6117 0.9243 0.0000 35220.3657 -53236.7586 308.5789 -88457.1243 -53048.5777 309.0415 -12092.7790 218.1813 455544.4727 -17.5448 -22.8064 SMD 651300 -13.636 -11.425 4.29473 0 0 -377.252 PRESSURE: 651300 -11584.1 18.4742 187.472 18.4742 -11862.2 -96.3588 197.803 -95.3734 -12776.6 GPRESSURE: 651300 966.108 14.4003 190.421 -137.567 570.021 180.976 -31.7023 20.9698 -834.574 PRESSAVG: 651300 628.922 -33.3991 59.8838 -33.3991 507.199 70.4942 72.4638 68.5987 -1108.15 GPRESSAVG: 651300 632.265 -23.0166 65.9427 -40.6905 505.917 56.8629 76.445 71.1342 -1105.28 ENERGY: 651300 6313.9643 12213.9547 5015.6254 249.2401 -113653.2513 1421.4805 0.2753 0.0000 35225.8589 -53212.8520 308.6271 -88438.7109 -53027.7124 308.8441 -12074.3313 233.8517 457783.8231 9.3242 10.9670 SMD 651400 -13.3288 -11.6675 4.03833 0 0 -359.507 PRESSURE: 651400 -12197.6 77.6651 188.772 77.6651 -11813.2 -219.448 195.157 -228.759 -12786.6 GPRESSURE: 651400 382.631 286.962 122.193 29.4819 480.406 -244.295 194.352 -100.584 -994.327 PRESSAVG: 651400 563.275 -39.5388 58.1882 -39.5388 552.437 -19.867 65.3599 -22.5164 -1060.09 GPRESSAVG: 651400 562.814 -47.6844 55.5894 -40.0988 561.588 -15.9037 62.4452 -30.3613 -1066.56 ENERGY: 651400 6323.4866 12183.0865 5053.3110 242.0333 -113756.2775 1600.9351 0.6702 0.0000 35183.1434 -53169.6113 308.2528 -88352.7547 -52984.0816 308.5848 -12265.7922 -43.7631 457782.8164 18.5415 19.2810 SMD 651500 -13.5944 -11.8117 4.1601 0 0 -368.037 PRESSURE: 651500 -11984.9 -298.236 302.987 -298.236 -11527.9 -374.224 302.259 -378.801 -13394.1 GPRESSURE: 651500 523.842 -85.5283 130.176 39.0372 455.286 -256.804 343.49 -148.884 -1407.01 PRESSAVG: 651500 601.988 -134.625 -44.0904 -134.625 412.514 15.8812 -38.2612 6.63397 -991.308 GPRESSAVG: 651500 596.491 -125.728 -43.4083 -138.292 403.807 17.6293 -34.493 21.4726 -992.85 ENERGY: 651500 6376.8067 12216.2118 5091.8073 255.8599 -113604.4837 1389.8380 0.7416 0.0000 35073.2644 -53199.9539 307.2901 -88273.2184 -53016.5019 308.9902 -12302.3449 -142.6256 457627.9807 7.7312 2.4826 SMD 651600 -14.3588 -11.7675 4.6015 0 0 -398.775 PRESSURE: 651600 -11072.5 -193.336 -114.812 -193.336 -11636.9 -51.5177 -115.443 -51.3828 -13078.1 GPRESSURE: 651600 1135.16 -117.191 -177.916 -72.26 594.622 2.94017 -91.5851 40.7454 -1009.09 PRESSAVG: 651600 610.851 52.8431 -12.9844 52.8431 399.223 27.3275 -11.5935 28.0861 -1031.95 GPRESSAVG: 651600 606.88 47.2875 -9.6105 61.6742 406.488 28.6353 -13.0057 24.1604 -1027.15 ENERGY: 651600 6285.3350 12349.3708 5077.1958 266.6432 -113430.5543 1316.0138 1.7342 0.0000 35016.1404 -53118.1211 306.7896 -88134.2615 -52934.2562 308.8980 -11929.1908 240.2302 456662.3497 -7.2930 -4.5930 SMD 651700 -14.1762 -12.1809 4.66329 0 0 -403.137 PRESSURE: 651700 -11811.7 -238.01 -88.2098 -238.01 -11848.5 45.6215 -86.0856 49.0076 -12758.6 GPRESSURE: 651700 731.301 -185.623 -25.8104 -278.441 546.29 148.994 -26.5918 -74.8522 -757.545 PRESSAVG: 651700 625.049 -20.1095 3.17421 -20.1095 398.087 106.324 2.68859 109.158 -1032.29 GPRESSAVG: 651700 625.138 -20.2678 1.74049 -36.3948 390.814 107.499 -1.59655 108.605 -1024.34 ENERGY: 651700 6399.5045 12368.6624 5068.6862 242.3742 -113634.0788 1295.1838 0.8677 0.0000 35268.5225 -52990.2775 309.0009 -88258.8000 -52813.7911 309.2643 -12139.5656 173.3484 455849.3314 -3.0524 -2.7958 SMD 651800 -14.0214 -11.8258 4.54616 0 0 -395.069 PRESSURE: 651800 -11756.6 51.7181 -222.582 51.7181 -11789.4 -255.575 -218.56 -247.782 -13144.5 GPRESSURE: 651800 620.902 73.0126 -297.662 -65.3564 599.123 -211.922 122.381 -85.657 -1008.5 PRESSAVG: 651800 569.022 19.0829 55.2725 19.0829 433.397 11.7792 58.2708 15.3019 -985.181 GPRESSAVG: 651800 573.783 7.94055 49.4718 28.0185 440.393 8.13715 66.8614 16.2116 -985.988 ENERGY: 651800 6422.7836 12392.7787 5117.2833 249.7089 -113750.7253 1337.7205 0.2270 0.0000 35211.8642 -53018.3591 308.5045 -88230.2233 -52839.2523 309.8508 -12230.1826 70.5077 455520.2388 5.7459 9.3961 SMD 651900 -13.9074 -11.8249 4.69589 0 0 -405.541 PRESSURE: 651900 -11951.2 111.373 -15.2132 111.373 -12527.6 115.953 -14.5217 119.191 -13838.2 GPRESSURE: 651900 322.143 37.1089 95.8812 -146.831 2.0679 67.6525 -46.6228 63.8746 -1393.24 PRESSAVG: 651900 586.031 74.6746 39.0261 74.6746 315.558 29.1494 42.864 37.376 -999.862 GPRESSAVG: 651900 586.349 85.8128 41.5022 75.919 321.972 25.3484 42.6198 37.0374 -1005.19 ENERGY: 651900 6448.4664 12237.9941 5051.1416 239.3401 -113633.2674 1251.0619 0.9167 0.0000 35238.2612 -53166.0854 308.7357 -88404.3466 -52980.2459 308.7544 -12772.3338 -356.3434 456756.0553 -32.7575 -32.2894 SMD 652000 -13.707 -11.9596 4.39973 0 0 -385.034 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 652000 -11362.5 239.1 -78.9014 239.1 -11474.6 -162.192 -81.0337 -163.109 -13167.2 GPRESSURE: 652000 621.195 76.058 -29.0755 -159.052 777.613 -120.912 -21.7334 -195.874 -958.255 PRESSAVG: 652000 682.067 38.491 58.7607 38.491 385.833 134.823 59.0323 135.327 -1036.15 GPRESSAVG: 652000 680.648 35.5422 60.9694 37.3835 378.002 144.184 54.8806 124.191 -1040.56 TIMING: 652000 CPU: 15152.6, 0.0233157/step Wall: 15152.6, 0.0233157/step, 34.6367 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 652000 6232.0060 12277.3503 5068.6609 241.2533 -113447.0406 1265.0020 1.4908 0.0000 35243.8682 -53117.4092 308.7849 -88361.2773 -52936.5918 308.9762 -12001.4004 146.8506 456751.6697 10.5847 6.0292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 652000 WRITING COORDINATES TO DCD FILE AT STEP 652000 WRITING COORDINATES TO RESTART FILE AT STEP 652000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 652000 FINISHED WRITING RESTART VELOCITIES SMD 652100 -13.7882 -12.0051 4.45375 0 0 -388.856 PRESSURE: 652100 -11701.8 310.409 26.8156 310.409 -12206.9 66.7699 31.3414 67.0568 -13124.9 GPRESSURE: 652100 465.348 -4.72002 -79.5808 138.36 226.622 31.3543 47.8168 55.1212 -888.128 PRESSAVG: 652100 656.829 34.6642 90.1397 34.6642 418.598 22.0197 90.8733 19.9088 -1097.12 GPRESSAVG: 652100 655.546 15.2672 76.6852 30.623 417.661 18.9043 91.5239 32.3357 -1090.99 ENERGY: 652100 6326.3005 12249.6566 5058.2581 258.4707 -113384.5918 1173.0168 1.8365 0.0000 35185.0867 -53131.9660 308.2698 -88317.0527 -52946.0400 308.5384 -12344.5574 -65.3857 456615.9702 -7.2301 -5.9261 SMD 652200 -14.2227 -12.1996 4.73364 0 0 -408.373 PRESSURE: 652200 -12045.8 -442.209 62.1154 -442.209 -11988 260.443 61.1481 266.281 -13562.8 GPRESSURE: 652200 469.84 -176.844 104.113 -263.788 417.228 208.358 35.5172 164.621 -1354.8 PRESSAVG: 652200 487.256 -115.671 84.7309 -115.671 502.694 178.89 88.6069 181.299 -946.56 GPRESSAVG: 652200 501.462 -95.2291 92.9689 -108.148 492.678 163.22 89.4515 182.448 -939.125 ENERGY: 652200 6414.9099 12244.5116 5128.4580 244.7171 -113566.0952 1227.1729 1.7653 0.0000 35129.7916 -53174.7686 307.7854 -88304.5603 -52986.4753 308.2603 -12532.1816 -155.9108 456849.0463 14.4635 18.3382 LDB: ============= START OF LOAD BALANCING ============== 15201.7 LDB: ============== END OF LOAD BALANCING =============== 15201.7 SMD 652300 -13.6586 -12.028 4.18607 0 0 -370.398 PRESSURE: 652300 -12151 -82.1311 74.9353 -82.1311 -11926.3 15.0747 71.5736 22.4891 -13458.1 GPRESSURE: 652300 220.727 98.1442 29.5825 65.5136 234.303 110.353 4.48868 -5.84046 -1279.48 PRESSAVG: 652300 575.915 -46.2918 31.0477 -46.2918 526.543 126.499 27.8656 133.116 -1104.46 GPRESSAVG: 652300 561.292 -52.5339 39.3551 -52.4953 533.772 138.111 26.2722 123.969 -1112.94 ENERGY: 652300 6433.9386 12250.5917 5078.9597 244.7301 -113529.4018 1216.2106 1.2967 0.0000 35146.2879 -53157.3864 307.9299 -88303.6743 -52971.9896 308.9033 -12511.8187 -274.8173 456649.7143 -0.6684 -5.9595 LDB: ============= START OF LOAD BALANCING ============== 15204 LDB: TIME 15204 LOAD: AVG 1.53128 MAX 1.59524 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24736 LDB: TIME 15204 LOAD: AVG 1.53128 MAX 1.59524 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24736 LDB: ============== END OF LOAD BALANCING =============== 15204 SMD 652400 -13.5764 -11.8297 4.2359 0 0 -373.929 PRESSURE: 652400 -11811.2 -135.161 -86.0241 -135.161 -10923.2 409.454 -88.2024 423.548 -12561.8 GPRESSURE: 652400 789.237 -45.2454 -183.223 -235.552 874.27 412.928 -147.584 488.703 -628.558 PRESSAVG: 652400 537.993 -18.5078 76.8249 -18.5078 486.902 146.152 72.568 154.275 -971.045 GPRESSAVG: 652400 540.174 -13.0215 69.6954 -23.7935 484.907 143.271 73.5229 165.395 -981.352 ENERGY: 652400 6429.2884 12192.1766 5055.9042 257.2659 -113745.1875 1488.1147 1.1426 0.0000 35214.1583 -53107.1368 308.5246 -88321.2951 -52931.1505 308.7984 -11765.3843 344.9829 454972.2811 17.9501 14.5764 SMD 652500 -13.2625 -11.534 4.39246 0 0 -384.876 PRESSURE: 652500 -11060.1 -90.5022 -257.696 -90.5022 -11200.5 633.583 -262.738 640.532 -12789.5 GPRESSURE: 652500 872.796 -84.271 -31.6474 -152.588 698.87 289.414 -172.947 205.044 -737.309 PRESSAVG: 652500 625.394 -45.5459 56.2366 -45.5459 525.672 185.776 54.5423 198.127 -1093.76 GPRESSAVG: 652500 619.378 -59.1603 56.8173 -30.5551 534.443 190.87 46.7624 191.648 -1086.48 ENERGY: 652500 6399.2522 12192.9606 5020.1304 242.8892 -113734.6124 1487.0465 2.5229 0.0000 35209.9943 -53179.8164 308.4881 -88389.8107 -52990.7438 309.0775 -11683.3561 278.1188 455607.2060 19.1019 22.4457 SMD 652600 -13.0516 -10.9029 4.64726 0 0 -402.649 PRESSURE: 652600 -11376.1 -172.899 -95.5213 -172.899 -11084.2 237.363 -107.242 246.176 -12898.5 GPRESSURE: 652600 785.265 -177.959 56.4476 -76.4637 964.472 283.338 -15.6316 -15.9319 -937.958 PRESSAVG: 652600 539.253 -82.7063 -19.7285 -82.7063 463.587 58.7472 -27.7104 65.8607 -1070.08 GPRESSAVG: 652600 541.833 -79.1528 -20.8194 -99.1794 465.331 62.3733 -13.2349 67.4322 -1066.39 ENERGY: 652600 6383.1024 12272.0531 5004.6972 231.4963 -113621.3950 1388.0686 2.3857 0.0000 35170.4356 -53169.1560 308.1415 -88339.5916 -52981.6515 308.4662 -11786.2727 270.5935 455287.2944 -22.4137 -19.7405 SMD 652700 -12.2763 -10.5932 4.9264 0 0 -422.112 PRESSURE: 652700 -10914.8 -58.7266 26.2936 -58.7266 -11405 292.665 11.1203 296.078 -11980.7 GPRESSURE: 652700 1342.36 152.366 71.6847 -95.8354 831.445 165.365 56.7989 174.138 -31.7762 PRESSAVG: 652700 558.786 -22.2886 73.2128 -22.2886 445.059 138.039 58.9376 142.428 -1004.56 GPRESSAVG: 652700 563.204 -13.9175 79.0839 -10.7232 448.532 136.351 49.4506 139.591 -1010.53 ENERGY: 652700 6367.8343 12221.5338 5093.2039 260.7875 -113545.6394 1409.9364 2.3648 0.0000 34998.6824 -53191.2963 306.6367 -88189.9787 -53011.9799 307.8931 -11433.5082 714.0081 454927.1281 -0.2368 0.4029 SMD 652800 -11.9785 -11.2212 4.30682 0 0 -379.134 PRESSURE: 652800 -12201.7 505.723 -358.218 505.723 -12128.1 -181.677 -370.308 -168.538 -13389.1 GPRESSURE: 652800 489.395 295.846 -261.166 430.874 176.364 -158.102 -68.36 -83.2896 -1158.94 PRESSAVG: 652800 631.297 -95.692 106.624 -95.692 464.26 77.0656 92.102 85.0238 -1073.6 GPRESSAVG: 652800 633.654 -101.67 105.408 -97.8664 458.846 73.3569 90.6821 88.6437 -1065.7 ENERGY: 652800 6403.5147 12193.1803 5077.9916 250.5338 -113470.8801 1239.1697 1.7793 0.0000 35071.2322 -53233.4785 307.2723 -88304.7107 -53041.0161 308.3001 -12572.9351 -164.3951 456253.3243 7.3187 8.9334 SMD 652900 -12.2082 -11.1601 3.90629 0 0 -351.376 PRESSURE: 652900 -11796.7 -85.3858 -190.467 -85.3858 -11689.7 13.8987 -214.932 24.4898 -13436.5 GPRESSURE: 652900 464.196 -120.19 -88.8891 -231.818 782.299 146.037 43.8977 55.639 -1233.23 PRESSAVG: 652900 586.822 -19.6352 -23.361 -19.6352 466.368 115.903 -39.4191 130.542 -1054.34 GPRESSAVG: 652900 582.836 -17.438 -22.7173 -25.4553 474.547 108.95 -31.6624 135.371 -1058.38 ENERGY: 652900 6484.9709 12143.3694 5061.7081 255.5408 -113422.9493 1107.3300 2.5294 0.0000 35079.5896 -53287.9111 307.3455 -88367.5007 -53102.2496 308.1162 -12307.6519 4.4211 454670.3007 -0.3851 -0.3320 SMD 653000 -11.9278 -11.2895 3.78223 0 0 -342.825 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 653000 -11364.7 -313.419 -308.256 -313.419 -11669 69.7994 -336.474 82.198 -12931.8 GPRESSURE: 653000 728.101 -375.364 -28.0315 -108.994 638.403 -14.6111 -30.4847 52.5555 -840.789 PRESSAVG: 653000 658.366 -65.4799 -0.973229 -65.4799 458.723 53.1439 -27.5178 65.3321 -1064.62 GPRESSAVG: 653000 656.562 -71.3244 -2.4367 -60.7369 448.201 60.8297 -28.1966 54.1388 -1067.02 TIMING: 653000 CPU: 15175.9, 0.023325/step Wall: 15175.9, 0.023325/step, 34.6441 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 653000 6365.0314 12328.3258 5077.9592 236.7221 -113618.0212 1121.9281 3.1659 0.0000 35245.3061 -53239.5826 308.7975 -88484.8887 -53050.2988 308.8529 -11988.4989 175.2382 454709.0712 17.4903 12.5816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 653000 WRITING COORDINATES TO DCD FILE AT STEP 653000 WRITING COORDINATES TO RESTART FILE AT STEP 653000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 653000 FINISHED WRITING RESTART VELOCITIES SMD 653100 -12.0239 -11.2789 3.56037 0 0 -327.48 PRESSURE: 653100 -11273.5 96.8029 -111.574 96.8029 -12339.7 136.17 -132.275 152.043 -13013.5 GPRESSURE: 653100 726.797 217.185 49.2644 14.4494 74.1088 23.2135 -62.4828 48.9892 -1042.41 PRESSAVG: 653100 660.329 -16.2517 -26.7311 -16.2517 426.548 -3.50129 -52.1431 9.65862 -1072.28 GPRESSAVG: 653100 668.382 -9.43007 -21.0264 -7.03288 427.131 2.28807 -47.3544 16.1068 -1064.22 ENERGY: 653100 6355.6439 12338.0595 5055.5740 262.1156 -113607.4144 1249.9967 1.9444 0.0000 35033.4162 -53310.6641 306.9410 -88344.0803 -53126.1199 308.2268 -12208.9124 -80.5022 455201.1910 4.8670 10.4322 SMD 653200 -11.7178 -11.0794 4.02388 0 0 -359.754 PRESSURE: 653200 -11101.5 210.634 119.558 210.634 -11772.3 302.56 108.171 321.997 -13293.6 GPRESSURE: 653200 860.29 16.9223 -3.42294 148.436 524.785 270.009 47.7582 142.369 -830.398 PRESSAVG: 653200 660.027 -50.163 29.6198 -50.163 432.495 -51.6529 16.3659 -33.5741 -1096.46 GPRESSAVG: 653200 660.144 -47.8865 17.8288 -59.52 429.379 -57.9107 7.02426 -32.0562 -1104.19 ENERGY: 653200 6340.3181 12245.7096 5024.0415 255.8227 -113520.6639 1155.7429 1.7726 0.0000 35183.9058 -53313.3506 308.2595 -88497.2564 -53126.1606 308.4951 -12055.7839 184.8924 454628.8477 -1.3116 -4.8890 SMD 653300 -11.9494 -10.7502 4.11136 0 0 -365.901 PRESSURE: 653300 -11652.7 -462.496 -413.556 -462.496 -12025.1 -321.855 -408.944 -308.005 -14241 GPRESSURE: 653300 191.248 -380.523 -118.057 -316.743 70.9908 -226.473 34.2952 -109.422 -1860.05 PRESSAVG: 653300 609.401 -75.9114 -54.342 -75.9114 541.909 -9.34396 -58.5661 8.43689 -1062.02 GPRESSAVG: 653300 611.708 -89.4409 -51.6569 -59.7939 544.211 -13.8214 -51.6208 4.54067 -1066.87 ENERGY: 653300 6364.5273 12196.4925 5050.8312 265.7664 -113219.1440 1019.8280 3.2350 0.0000 35088.7179 -53229.7458 307.4255 -88318.4637 -53045.9889 308.9379 -12639.6022 -532.6026 456010.5253 29.7630 29.6826 SMD 653400 -11.7684 -10.5853 4.20709 0 0 -372.622 PRESSURE: 653400 -11649.8 -124.89 247.595 -124.89 -11427.4 -348.737 244.977 -348.03 -13349.1 GPRESSURE: 653400 461.264 91.2907 292.65 82.4396 670.038 -133.242 341.93 -101.158 -1168.99 PRESSAVG: 653400 573.831 8.20546 -43.0482 8.20546 557.313 72.1586 -44.3295 78.9802 -1170.33 GPRESSAVG: 653400 567.23 9.7942 -40.0855 -6.77891 564.847 80.8883 -40.3913 73.016 -1159.18 ENERGY: 653400 6395.9110 12278.7970 5051.9996 252.6661 -113530.8593 1211.8091 2.1206 0.0000 35157.4663 -53180.0894 308.0279 -88337.5557 -52998.6864 308.4470 -12142.0810 -12.5625 454873.4389 -13.0615 -9.0340 SMD 653500 -11.8978 -10.7532 4.16469 0 0 -369.746 PRESSURE: 653500 -11284 550.313 4.85282 550.313 -11617.8 -85.2987 -2.77977 -80.6036 -12906.2 GPRESSURE: 653500 1003.82 437.511 48.6346 337.413 645.011 -82.8335 -2.63566 19.4833 -907.476 PRESSAVG: 653500 712.798 41.386 11.4242 41.386 585.936 -75.8444 5.64946 -75.3369 -1219.81 GPRESSAVG: 653500 707.975 49.0003 7.47542 40.937 581.947 -83.9761 -13.2732 -76.7158 -1218.36 ENERGY: 653500 6292.8948 12353.3968 5081.6057 266.2166 -113452.5208 975.4770 1.9184 0.0000 35213.2637 -53267.7478 308.5167 -88481.0115 -53080.5772 308.9312 -11935.9892 247.1178 454168.2251 26.3095 23.8541 SMD 653600 -12.1918 -10.7768 4.16197 0 0 -369.626 PRESSURE: 653600 -11835.5 145.541 -76.9887 145.541 -11840 267.876 -83.7493 267.575 -13040.1 GPRESSURE: 653600 693.158 -36.3785 -158.376 -113.478 660.359 149.187 -44.282 309.276 -1167.29 PRESSAVG: 653600 697.901 86.13 -31.8256 86.13 576.716 64.3457 -39.07 69.2469 -1156.16 GPRESSAVG: 653600 705.738 74.6344 -28.2569 84.8237 581.386 60.7338 -32.4697 79.2971 -1162.65 ENERGY: 653600 6317.7017 12397.3118 5052.3385 268.3156 -113649.6220 1324.2612 0.9635 0.0000 35057.9806 -53230.7492 307.1562 -88288.7298 -53045.8183 309.5099 -12238.5432 62.0766 454389.0863 39.4857 41.4900 SMD 653700 -11.7951 -10.9756 4.02209 0 0 -359.977 PRESSURE: 653700 -11750.2 116.859 379.479 116.859 -11746.4 -142.32 373.858 -142.527 -13177.4 GPRESSURE: 653700 651.029 -121.726 18.6628 -75.115 491.405 -111.237 86.9278 30.6374 -896.408 PRESSAVG: 653700 576.734 25.3715 45.5966 25.3715 418.829 171.266 39.1794 171.888 -1106.59 GPRESSAVG: 653700 572.504 28.6182 46.313 22.2326 417.732 184.299 41.9651 164.145 -1095.57 ENERGY: 653700 6318.3667 12174.9518 5047.7109 262.3033 -113412.7274 1093.5714 0.7338 0.0000 35267.8512 -53247.2383 308.9950 -88515.0896 -53059.3149 308.8623 -12224.6691 82.0088 454747.3663 -37.0088 -35.1113 SMD 653800 -11.7374 -10.9898 4.00095 0 0 -358.578 PRESSURE: 653800 -12024.3 103.413 -47.4265 103.413 -12017.9 205.087 -48.4734 213.419 -13283.2 GPRESSURE: 653800 687.908 -70.7538 -279.937 -108.544 359.611 -57.4677 -51.7702 210.856 -1019.82 PRESSAVG: 653800 717.463 44.208 84.0637 44.208 550.002 -12.3612 80.9499 -8.83103 -1257.75 GPRESSAVG: 653800 720.962 48.8897 80.5631 53.1642 546.805 -16.4791 85.036 1.43046 -1260.75 ENERGY: 653800 6422.2612 12216.0404 5009.4323 264.2474 -113611.6942 1278.5204 1.1624 0.0000 35190.5623 -53229.4677 308.3178 -88420.0300 -53047.7286 309.4800 -12441.8228 9.2339 454357.3630 3.2371 2.3382 SMD 653900 -12.966 -10.9469 4.03223 0 0 -360.821 PRESSURE: 653900 -11762.8 386.617 -89.6546 386.617 -12734.4 208.438 -88.9936 208.798 -13742.6 GPRESSURE: 653900 468.406 121.386 -72.9275 -5.61992 -91.9083 273.19 14.8142 217.376 -1299.52 PRESSAVG: 653900 652.846 38.5594 4.16987 38.5594 495.766 91.1858 4.07612 94.6699 -1088.7 GPRESSAVG: 653900 641.679 45.8904 13.7869 32.4957 492.46 87.5787 9.52808 91.1492 -1093.32 ENERGY: 653900 6399.3509 12244.8144 5024.7064 277.4481 -113358.9423 1127.7286 2.0647 0.0000 35009.9295 -53272.8997 306.7352 -88282.8292 -53087.7432 308.6934 -12746.5885 -307.6751 455071.9301 19.9717 13.6079 SMD 654000 -13.6165 -11.4052 4.64571 0 0 -403.514 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 654000 -11182.4 299.589 22.6636 299.589 -11768.1 348.586 26.3561 349.012 -13080.8 GPRESSURE: 654000 935.334 98.6394 -12.49 131.632 534.783 172.886 127.929 302.943 -936.639 PRESSAVG: 654000 699.933 101.798 -37.824 101.798 510.594 68.7375 -34.7766 70.0224 -1247.67 GPRESSAVG: 654000 700.463 108.923 -50.9938 98.4701 509.184 72.7388 -37.7627 67.4772 -1248.73 TIMING: 654000 CPU: 15199, 0.0231011/step Wall: 15199, 0.0231011/step, 34.3051 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 654000 6389.9690 12199.0494 4901.0742 251.7796 -113485.3563 1371.6260 1.3022 0.0000 35090.7751 -53279.7808 307.4435 -88370.5559 -53097.0429 307.4598 -12010.4401 177.8262 455272.4699 -12.3807 -13.0282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 654000 WRITING COORDINATES TO DCD FILE AT STEP 654000 WRITING COORDINATES TO RESTART FILE AT STEP 654000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 654000 FINISHED WRITING RESTART VELOCITIES SMD 654100 -13.6326 -11.5713 4.34493 0 0 -382.686 PRESSURE: 654100 -10899.7 378.11 -240.497 378.11 -11838.9 193.967 -228.057 183.89 -13151.1 GPRESSURE: 654100 1211.42 34.8462 -239.04 232.009 657.16 127.521 -108.321 166.265 -1187.57 PRESSAVG: 654100 722.794 25.7303 10.0084 25.7303 494.544 107.522 19.5713 104.607 -1280.66 GPRESSAVG: 654100 735.153 15.062 19.4431 33.1017 494.634 112.84 20.0208 111.581 -1283.34 ENERGY: 654100 6344.4003 12298.3481 5025.9219 250.5046 -113699.4359 1396.2274 1.6367 0.0000 35075.6312 -53306.7657 307.3109 -88382.3968 -53127.4859 308.0293 -11963.2072 227.0009 454550.1332 -21.1069 -17.8518 SMD 654200 -13.135 -11.1306 4.49253 0 0 -393.01 PRESSURE: 654200 -10638.5 235.662 -10.4333 235.662 -11689.6 175.374 -4.866 169.606 -13540.9 GPRESSURE: 654200 1182.75 23.0766 69.808 93.3552 917.31 43.6933 28.1859 178.917 -1162.61 PRESSAVG: 654200 698.785 -104.44 27.6793 -104.44 530.103 3.26631 39.7335 -6.26118 -1197.31 GPRESSAVG: 654200 698.122 -105.639 21.2284 -101.517 531.084 3.60571 41.8687 -8.11134 -1193.52 ENERGY: 654200 6265.6692 12284.0861 5094.1143 240.2125 -113989.1567 1701.1819 0.8522 0.0000 35120.0105 -53283.0299 307.6997 -88403.0405 -53096.2776 308.8040 -11956.3302 312.4853 455270.0567 10.5256 11.8941 SMD 654300 -12.9368 -10.9959 4.4988 0 0 -393.515 PRESSURE: 654300 -11334.8 226.81 187.569 226.81 -11505.1 29.3502 193.459 24.3006 -13464 GPRESSURE: 654300 468.294 118.645 234.315 305.887 656.84 136.165 184.619 110.544 -1485.14 PRESSAVG: 654300 705.099 12.693 -13.5411 12.693 592.516 75.4844 -8.56866 68.15 -1385.69 GPRESSAVG: 654300 693.576 11.1375 -7.56628 10.5165 589.236 72.921 -7.03659 60.8169 -1382.17 ENERGY: 654300 6304.0855 12223.1024 5059.1962 256.7762 -113715.1005 1392.8677 1.3708 0.0000 35261.2540 -53216.4477 308.9372 -88477.7017 -53026.1488 309.1406 -12101.3170 -120.0023 456736.8317 -29.3586 -33.1185 SMD 654400 -12.8508 -11.2682 4.04339 0 0 -361.944 PRESSURE: 654400 -11874.6 235.061 -308.286 235.061 -12367.4 -72.4876 -307.913 -79.1134 -14677.4 GPRESSURE: 654400 234.731 222.933 -95.8337 254.228 -264.852 -18.4216 31.0971 2.74678 -2292.72 PRESSAVG: 654400 642.571 -4.62195 15.1013 -4.62195 637.644 79.0653 15.9258 76.2808 -1237.51 GPRESSAVG: 654400 656.328 -8.62067 12.7492 7.73573 642.245 70.6634 16.6262 87.6639 -1245.2 ENERGY: 654400 6347.2990 12248.6000 5048.2624 254.6154 -113374.8276 1000.5498 1.1138 0.0000 35260.5572 -53213.8301 308.9311 -88474.3873 -53026.1299 308.6702 -12973.1321 -774.2809 457111.8552 14.2333 17.7900 SMD 654500 -12.8813 -11.425 4.14681 0 0 -369.199 PRESSURE: 654500 -11903.1 61.1299 -188.86 61.1299 -11677.5 263.74 -193.881 264.653 -13691.9 GPRESSURE: 654500 634.894 79.3418 -147.245 260.053 401.828 149.588 -209.342 210.26 -1292.08 PRESSAVG: 654500 707.009 65.5006 -73.16 65.5006 555.479 162.484 -75.542 161.724 -1203.29 GPRESSAVG: 654500 708.084 69.128 -70.4525 54.9817 556.794 167.253 -86.9132 155.835 -1199.28 ENERGY: 654500 6382.2160 12202.1873 5056.7797 265.0394 -113803.0412 1416.8853 1.9749 0.0000 35221.4212 -53256.5374 308.5882 -88477.9586 -53076.5651 308.6778 -12424.1567 -85.1179 455143.7499 19.7318 21.8651 SMD 654600 -13.2328 -11.5 4.18935 0 0 -372.224 PRESSURE: 654600 -11362.6 -138.799 219.949 -138.799 -11748.3 -89.2998 209.51 -91.3507 -13439.3 GPRESSURE: 654600 915.754 50.0667 102.639 129.529 732.304 -173.887 115.274 253.946 -1163.25 PRESSAVG: 654600 774.136 107.697 53.3688 107.697 575.552 215.524 44.6763 214.309 -1314.05 GPRESSAVG: 654600 762.09 112.603 54.728 107.35 588.472 208.168 41.4201 214.575 -1315.45 ENERGY: 654600 6351.5943 12269.6422 5063.1317 245.5957 -113887.8314 1392.5727 2.3922 0.0000 35204.4373 -53358.4653 308.4394 -88562.9026 -53170.6049 308.6850 -12183.4061 161.6042 454610.2325 11.8801 11.7038 SMD 654700 -13.8159 -11.2426 4.31235 0 0 -380.838 PRESSURE: 654700 -11773.7 -5.60556 480.468 -5.60556 -11309.8 251.554 472.922 251.692 -13417 GPRESSURE: 654700 717.521 53.4486 287.779 197.503 862.458 136.167 347.2 93.6571 -1200.22 PRESSAVG: 654700 721.666 36.908 71.2455 36.908 578.559 104.965 61.7504 106.304 -1379.78 GPRESSAVG: 654700 727.178 32.3845 65.9899 40.895 572.288 101.349 74.4379 104.765 -1377.2 ENERGY: 654700 6392.4570 12188.1420 5067.3673 254.2827 -113908.9671 1482.6336 1.3229 0.0000 35134.6644 -53388.0973 307.8281 -88522.7617 -53202.7223 308.0046 -12166.8254 126.5859 454113.5697 -26.5168 -25.9124 SMD 654800 -13.3963 -11.3296 4.22825 0 0 -375.065 PRESSURE: 654800 -11489 -46.9187 116.093 -46.9187 -12290.4 132.205 100.264 137.817 -13153.4 GPRESSURE: 654800 947.629 -25.8879 30.9881 101.812 296.374 90.0753 -130.61 198.239 -961.7 PRESSAVG: 654800 708.707 21.8556 36.8015 21.8556 535.957 128.849 25.6319 129.055 -1210.97 GPRESSAVG: 654800 702.238 21.4575 38.9553 8.01964 537.662 138.331 7.21954 135.279 -1206.87 ENERGY: 654800 6338.7202 12339.3445 5062.7201 247.0472 -113559.5614 1251.1628 1.3617 0.0000 34892.4417 -53426.7633 305.7059 -88319.2050 -53243.8016 308.9505 -12310.9278 94.1009 454728.1058 11.2311 11.0085 SMD 654900 -13.2679 -11.9317 4.08153 0 0 -364.94 PRESSURE: 654900 -12054.6 142.279 246.662 142.279 -12634.3 277.285 228.867 285.842 -13541.1 GPRESSURE: 654900 268.579 59.1517 158.846 153.732 -14.2951 54.4967 150.493 255.948 -1319.62 PRESSAVG: 654900 843.792 31.6811 117.403 31.6811 441.952 167.18 103.194 173.441 -1266.79 GPRESSAVG: 654900 840.612 37.5227 123.874 27.8931 437.792 158.873 111.275 162.051 -1268.8 ENERGY: 654900 6343.1475 12296.5447 5011.8899 249.8682 -113590.9211 1277.4392 2.2958 0.0000 35025.5952 -53384.1405 306.8725 -88409.7357 -53203.8521 308.0548 -12743.3658 -355.1134 455332.6580 6.3192 3.1998 SMD 655000 -13.4938 -11.4458 4.51213 0 0 -394.928 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 655000 -10888.8 94.8017 -145.411 94.8017 -10997.5 588.516 -160.768 596.34 -12811.8 GPRESSURE: 655000 1213.78 182.346 -243.093 26.3324 1214.12 191.708 -90.217 371.395 -820.906 PRESSAVG: 655000 793.74 62.9872 60.553 62.9872 482.139 165.041 42.4379 177.319 -1243.74 GPRESSAVG: 655000 794.437 62.9133 65.6339 63.3701 485.258 177.15 41.9252 176.903 -1251.31 TIMING: 655000 CPU: 15222.3, 0.0233316/step Wall: 15222.3, 0.0233316/step, 34.641 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 655000 6351.8866 12344.3151 5032.1921 246.3407 -114139.7674 1695.1450 3.2733 0.0000 35050.0816 -53416.5330 307.0870 -88466.6146 -53232.7211 308.1019 -11566.0223 535.6641 454625.9462 10.7135 9.4632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 655000 WRITING COORDINATES TO DCD FILE AT STEP 655000 WRITING COORDINATES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART VELOCITIES SMD 655100 -13.4047 -11.2567 4.24235 0 0 -376.253 PRESSURE: 655100 -11143.5 86.442 160.331 86.442 -12140 163.891 145.744 173.547 -13323.2 GPRESSURE: 655100 823.2 230.413 237.16 64.3309 129.345 64.9266 124.262 43.1909 -1059.2 PRESSAVG: 655100 823.758 -16.9933 51.5637 -16.9933 531.78 61.1067 34.6455 66.8951 -1246.09 GPRESSAVG: 655100 825.96 -22.7703 39.8985 -5.22911 525.414 60.0873 33.3323 63.1509 -1246.39 ENERGY: 655100 6310.2467 12192.4836 5073.3924 242.0296 -113428.8632 1101.4504 2.6854 0.0000 35082.8060 -53423.7690 307.3737 -88506.5750 -53241.0203 308.4017 -12202.2539 -35.5529 455042.9803 36.4810 34.9938 SMD 655200 -13.1938 -11.8768 4.06764 0 0 -364.184 PRESSURE: 655200 -11663.2 18.8743 220.476 18.8743 -12042.5 309.624 211.243 309.741 -14066 GPRESSURE: 655200 464.072 157.168 199.695 -92.0568 444.547 -62.9773 190.291 151.314 -1541.41 PRESSAVG: 655200 714.609 52.5422 118.749 52.5422 482.155 55.3363 104.442 59.4715 -1211.45 GPRESSAVG: 655200 723.01 59.0645 121.836 50.9811 480.454 52.7102 96.6166 68.8349 -1208.74 ENERGY: 655200 6286.1999 12320.2250 5067.1976 245.9304 -113582.3832 1143.5804 1.5668 0.0000 35140.6220 -53377.0612 307.8803 -88517.6832 -53188.1534 308.4110 -12590.5392 -210.9286 455120.4484 -4.8962 -1.7581 SMD 655300 -13.6182 -11.8657 4.12222 0 0 -368.046 PRESSURE: 655300 -10968.1 285.799 -280.49 285.799 -11771.5 -95.8475 -280.382 -100.62 -12949.5 GPRESSURE: 655300 1050.27 237.858 -259.795 217.248 587.292 -48.8858 -182.081 -67.6542 -654.658 PRESSAVG: 655300 765.347 11.035 36.3407 11.035 507.219 31.3596 29.9263 31.0406 -1278.22 GPRESSAVG: 655300 762.421 13.2934 38.6852 11.3608 513.486 22.499 37.6371 46.0701 -1276.94 ENERGY: 655300 6300.2849 12253.3331 5046.3951 243.9392 -113847.8525 1436.3586 1.6962 0.0000 35198.4349 -53367.4105 308.3868 -88565.8454 -53181.3337 308.7917 -11896.3477 327.6332 454369.0604 -1.8846 -0.3456 SMD 655400 -13.8202 -11.7936 4.13571 0 0 -369.052 PRESSURE: 655400 -11837.9 -273.081 373.686 -273.081 -11764.1 45.9583 373.997 35.6501 -14075.3 GPRESSURE: 655400 347.979 -103.84 174.564 -123.162 209.201 32.6828 289.316 -52.6018 -1847.21 PRESSAVG: 655400 786.201 5.81725 185.599 5.81725 545.193 70.9352 186.449 61.6842 -1347.17 GPRESSAVG: 655400 794.303 6.17775 185.269 2.48694 535.394 72.4877 184.484 47.907 -1346.11 ENERGY: 655400 6354.4066 12315.5742 5053.8675 255.5331 -113677.0900 1205.5896 2.0894 0.0000 35233.4992 -53256.5304 308.6940 -88490.0296 -53065.9883 308.6857 -12559.0999 -430.0108 455727.3518 -5.2573 -5.4700 SMD 655500 -13.8594 -12.2064 4.10112 0 0 -366.719 PRESSURE: 655500 -11249.7 177.94 263.285 177.94 -11188.2 189.999 256.468 191.516 -13311.7 GPRESSURE: 655500 978.179 213.007 138.663 56.7928 700.073 71.8224 2.95444 22.8633 -956.706 PRESSAVG: 655500 824.427 -24.3139 65.383 -24.3139 528.83 -1.55082 59.3909 -7.02986 -1274.85 GPRESSAVG: 655500 819.215 -25.1556 55.6799 -27.7391 534.024 4.01867 71.3759 -10.8186 -1278.26 ENERGY: 655500 6371.5532 12225.3407 5121.7542 262.2444 -113780.0637 1521.6495 1.7149 0.0000 35121.8810 -53153.9258 307.7161 -88275.8068 -52964.0315 308.4334 -11916.5115 240.5154 454892.9627 26.1354 24.9923 SMD 655600 -13.9033 -12.2015 4.02665 0 0 -361.614 PRESSURE: 655600 -11482.3 135.542 -403.765 135.542 -11329.7 164.519 -402.642 174.614 -13466 GPRESSURE: 655600 606.995 -55.1419 -287.615 22.6947 584.612 15.2834 -109.643 133.344 -1221.39 PRESSAVG: 655600 700.047 83.2148 15.5482 83.2148 547.705 67.0921 13.5456 71.8528 -1273.31 GPRESSAVG: 655600 701.771 70.6434 16.7596 98.8164 549.572 68.5473 16.7616 80.1821 -1274.01 ENERGY: 655600 6314.2887 12227.5997 5112.7380 246.3202 -113661.2582 1353.3487 1.7802 0.0000 35090.3275 -53314.8553 307.4396 -88405.1828 -53130.3234 308.2636 -12092.6678 -9.9271 455295.7198 -8.5211 -7.5564 SMD 655700 -14.3016 -12.0941 4.38965 0 0 -386.904 PRESSURE: 655700 -11998 442.117 0.265581 442.117 -12044.4 123.833 2.43577 127.11 -13870.2 GPRESSURE: 655700 514.419 120.908 81.8186 -42.2702 416.423 -48.6202 66.2174 -5.62389 -1529.23 PRESSAVG: 655700 766.654 82.9932 -18.7545 82.9932 486.372 40.329 -16.691 47.8222 -1195.16 GPRESSAVG: 655700 768.693 80.8612 -9.75883 81.871 485.701 48.4185 -21.9634 46.5217 -1187.91 ENERGY: 655700 6323.6607 12142.6036 5102.9268 258.6616 -113502.4836 1111.3148 0.7220 0.0000 35201.9894 -53360.6047 308.4179 -88562.5941 -53177.8690 308.3278 -12637.5240 -199.4617 455984.9494 19.2882 22.1615 SMD 655800 -13.8141 -11.8279 4.40703 0 0 -388.182 PRESSURE: 655800 -11469.8 -120.43 -74.7419 -120.43 -12248.7 259.927 -68.8131 274.61 -13775.7 GPRESSURE: 655800 936.662 -235.087 30.1543 -171.568 417.528 230.816 -13.8006 264.821 -1343.07 PRESSAVG: 655800 730.034 60.9715 38.2235 60.9715 507.46 32.1922 41.6327 42.5364 -1193.97 GPRESSAVG: 655800 726.49 67.0953 31.0736 51.74 509.627 19.698 33.3293 46.5098 -1197.33 ENERGY: 655800 6266.2479 12250.1548 5088.0099 254.4271 -113787.9331 1165.8728 1.5749 0.0000 35363.0933 -53398.5524 309.8294 -88761.6458 -53211.2561 308.3139 -12498.0523 3.7056 454526.9473 14.5087 12.9285 SMD 655900 -13.2742 -11.4324 4.43149 0 0 -389.95 PRESSURE: 655900 -11627.9 -161.572 -167.4 -161.572 -11719.6 -164.878 -153.771 -155.459 -13387.4 GPRESSURE: 655900 605.739 -205.537 -52.2302 -243.96 604.029 -84.2747 56.2125 7.9482 -938.214 PRESSAVG: 655900 775.766 31.815 -32.3824 31.815 474.229 57.0561 -23.8014 67.9742 -1250.01 GPRESSAVG: 655900 773.706 32.9879 -26.0834 30.9296 466.349 68.0533 -13.8289 65.2874 -1249.35 ENERGY: 655900 6404.2897 12113.2443 5017.4606 238.8186 -113478.8579 1327.3676 1.9026 0.0000 34972.5930 -53403.1815 306.4081 -88375.7745 -53215.1255 308.4035 -12244.9530 90.5182 455088.8841 -0.0063 -3.0983 SMD 656000 -12.7446 -11.1998 4.28163 0 0 -379.608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 656000 -11334 -42.8131 79.4659 -42.8131 -12188.9 -114.698 86.8822 -117.556 -13488.4 GPRESSURE: 656000 837.902 -167.116 124.661 -205.969 338.624 21.8718 16.1574 111.569 -1243.8 PRESSAVG: 656000 778.305 -36.7341 -1.50853 -36.7341 407.266 61.7635 6.65851 63.5997 -1177.44 GPRESSAVG: 656000 777.638 -46.1737 -11.0127 -29.0981 413.389 61.1623 11.0782 64.6275 -1177.12 TIMING: 656000 CPU: 15245.6, 0.0232479/step Wall: 15245.6, 0.0232479/step, 34.5103 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 656000 6333.9791 12253.6088 5085.5877 255.5406 -113569.3569 1347.4695 1.2600 0.0000 34816.5244 -53475.3869 305.0407 -88291.9113 -53295.9298 307.1816 -12337.0793 -22.4229 455465.8230 2.7092 4.6356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 656000 WRITING COORDINATES TO DCD FILE AT STEP 656000 WRITING COORDINATES TO RESTART FILE AT STEP 656000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 656000 FINISHED WRITING RESTART VELOCITIES SMD 656100 -12.4534 -11.2595 4.08213 0 0 -365.816 PRESSURE: 656100 -11824.9 -66.8994 -24.8249 -66.8994 -11780.1 264.745 -20.7328 265.968 -13584.8 GPRESSURE: 656100 695.549 -182.453 100.431 -185.696 759.4 474.208 -98.1002 328.138 -1260.41 PRESSAVG: 656100 678.141 -94.4825 -68.1083 -94.4825 524.375 32.3898 -60.9148 32.525 -1169.24 GPRESSAVG: 656100 681.922 -77.1884 -62.2661 -106.29 527.184 18.7559 -65.5414 21.3412 -1179.26 ENERGY: 656100 6282.9838 12185.5193 5053.5196 257.8593 -113879.2804 1426.6237 0.9254 0.0000 35133.3192 -53538.5302 307.8163 -88671.8493 -53346.6694 307.5134 -12396.6006 64.8472 454923.8140 11.0933 9.9484 SMD 656200 -12.1435 -11.3851 4.23356 0 0 -376.407 PRESSURE: 656200 -11898.5 -213.289 131.581 -213.289 -11654.8 258.195 137.941 262.342 -13039 GPRESSURE: 656200 458.134 -141.575 289.476 -224.095 509.065 233.385 8.94372 289.041 -1063.34 PRESSAVG: 656200 687.721 -130.709 105.257 -130.709 457.096 35.6498 110.326 40.8156 -1162.1 GPRESSAVG: 656200 682.239 -132.338 94.7412 -118.486 454.454 44.0871 116.266 34.9956 -1156.84 ENERGY: 656200 6270.4107 12139.3454 5049.5750 240.4530 -113386.4225 1260.1317 0.8014 0.0000 34945.4712 -53480.2340 306.1705 -88425.7052 -53293.6314 306.9643 -12197.4609 -32.0463 455510.6058 -5.7598 -6.7147 LDB: ============= START OF LOAD BALANCING ============== 15294.6 LDB: ============== END OF LOAD BALANCING =============== 15294.6 SMD 656300 -12.4507 -11.209 4.05852 0 0 -364.315 PRESSURE: 656300 -11554.3 17.2535 184.771 17.2535 -11636.8 483.731 186.831 484.92 -13233.2 GPRESSURE: 656300 488.9 -59.3565 71.0003 58.5096 513.147 225.962 60.9917 238.643 -1186.27 PRESSAVG: 656300 698.393 -92.4347 116.051 -92.4347 486.965 149.203 119.854 148.803 -1160.42 GPRESSAVG: 656300 697.514 -100.707 123.703 -100.07 485.477 139.699 101.876 154.054 -1159.05 ENERGY: 656300 6308.9153 12169.0670 5034.0312 228.4535 -113635.0272 1213.0216 0.4516 0.0000 35137.5580 -53543.5291 307.8534 -88681.0871 -53363.1754 307.3454 -12141.4306 -61.4077 455373.9915 8.3127 7.9803 LDB: ============= START OF LOAD BALANCING ============== 15297 LDB: TIME 15297 LOAD: AVG 1.5355 MAX 1.5776 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25164 LDB: TIME 15297 LOAD: AVG 1.5355 MAX 1.5776 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25164 LDB: ============== END OF LOAD BALANCING =============== 15297 SMD 656400 -12.3834 -11.1774 3.90595 0 0 -353.784 PRESSURE: 656400 -11087.9 5.95301 405.516 5.95301 -11538.4 297.808 409.952 298.843 -13745.9 GPRESSURE: 656400 1038.13 32.7157 262.254 124.229 831.373 441.383 33.8734 204.87 -1361.81 PRESSAVG: 656400 648.659 -14.818 132.838 -14.818 562.316 150.246 134.073 152.417 -1278.41 GPRESSAVG: 656400 650.111 -8.9255 139.521 -22.1677 564.665 158.129 139.458 160.178 -1278.08 ENERGY: 656400 6336.5590 12139.1568 5044.5382 244.4665 -113594.4295 1277.2358 0.6612 0.0000 35043.5687 -53508.2433 307.0300 -88551.8120 -53323.5892 308.0785 -12124.0900 169.2293 456512.5112 -22.4769 -21.1028 SMD 656500 -12.252 -10.9541 3.98055 0 0 -359.036 PRESSURE: 656500 -11633.1 214.963 382.771 214.963 -11247.2 445.059 380.293 443.522 -13749 GPRESSURE: 656500 379.754 174.064 99.5278 258.731 580.296 228.504 -40.6597 345.169 -1565.32 PRESSAVG: 656500 786.634 -15.6254 150.234 -15.6254 553.248 138.299 154.306 137.308 -1343.37 GPRESSAVG: 656500 786.796 -19.2854 150.738 -2.06798 551.573 149.216 159.613 123.623 -1340.57 ENERGY: 656500 6364.2911 12207.4359 5032.3772 274.4047 -113526.2872 1280.6167 1.2267 0.0000 34849.4815 -53516.4535 305.3295 -88365.9349 -53331.1991 306.9480 -12209.7579 -201.7556 457206.3260 -1.1611 -0.7334 SMD 656600 -11.8082 -11.1396 3.98283 0 0 -359.264 PRESSURE: 656600 -11878.8 23.4382 60.7827 23.4382 -11589 134.243 57.28 137.002 -14013.9 GPRESSURE: 656600 379.648 25.0122 -151.629 -26.2827 546.252 17.1939 -149.356 148.902 -1603.92 PRESSAVG: 656600 727.558 -4.52764 186.486 -4.52764 635.074 89.0192 181.969 90.7567 -1371.35 GPRESSAVG: 656600 727.675 -13.1554 179.343 -4.68917 639.476 77.4418 188.843 98.9187 -1367.52 ENERGY: 656600 6363.7195 12151.9006 5020.5469 252.9903 -113607.1956 1367.5792 1.4140 0.0000 35008.1162 -53440.9290 306.7193 -88449.0452 -53260.9846 307.1165 -12493.9160 -226.0062 456405.8841 -2.9048 -0.1238 SMD 656700 -11.5763 -11.1131 3.85208 0 0 -350.249 PRESSURE: 656700 -10860.4 -240.203 -28.9865 -240.203 -11527.4 182.038 -29.684 190.064 -13960.1 GPRESSURE: 656700 1364.26 -165.1 -0.94587 -184.627 853.854 115.699 -62.2443 229.2 -1374.08 PRESSAVG: 656700 718.024 -58.5165 162.69 -58.5165 695.975 141.336 163.776 146.91 -1474.11 GPRESSAVG: 656700 725.159 -56.1707 171.797 -65.562 695.89 141.642 157.012 144.069 -1479.32 ENERGY: 656700 6383.4600 12127.2888 5018.8049 245.7725 -113723.8831 1370.5516 2.5589 0.0000 35244.4343 -53331.0122 308.7898 -88575.4465 -53157.6185 308.2041 -12115.9722 281.3451 456022.4340 -20.0371 -19.4220 SMD 656800 -11.148 -11.0483 3.46806 0 0 -323.637 PRESSURE: 656800 -11461.2 -197.962 178.504 -197.962 -11485.4 141.795 169.213 143.103 -14397.8 GPRESSURE: 656800 696.059 -120.335 118.919 -137.712 696.468 37.701 -17.1535 137.897 -1742.58 PRESSAVG: 656800 828.483 -12.1791 145.266 -12.1791 567.086 -7.16832 137.434 -4.31537 -1387.28 GPRESSAVG: 656800 819.883 -4.99295 139.977 -13.6177 561.328 -7.30238 128.163 -0.00350379 -1380.14 ENERGY: 656800 6529.6210 12145.6951 5021.0542 246.9670 -113603.0494 1226.7335 2.0220 0.0000 35020.5569 -53410.3999 306.8283 -88430.9568 -53230.6591 308.2254 -12448.1545 -116.6841 455553.7339 2.7642 0.3578 SMD 656900 -10.6185 -11.11 3.65835 0 0 -336.928 PRESSURE: 656900 -11362.2 -51.8227 277.059 -51.8227 -11644.9 -113.833 270.973 -115.955 -13695.6 GPRESSURE: 656900 561.959 23.0976 174.705 -46.7701 451.393 -290.711 316.792 -51.6019 -1541.16 PRESSAVG: 656900 780.675 -29.3385 318.475 -29.3385 603.728 51.6711 309.656 51.527 -1347.36 GPRESSAVG: 656900 775.104 -29.9804 310.076 -26.2291 598.713 45.84 320.265 57.1873 -1348.65 ENERGY: 656900 6412.5934 12175.2210 5053.8842 256.8937 -113385.3042 986.6149 1.7121 0.0000 35016.5404 -53481.8445 306.7931 -88498.3849 -53298.0706 308.0517 -12234.2385 -175.9342 455890.8473 12.3477 8.3875 SMD 657000 -10.5967 -10.9363 3.01158 0 0 -292.06 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 657000 -11742 519.723 175.929 519.723 -11977.5 3.18915 168.05 4.79474 -13416.9 GPRESSURE: 657000 576.855 378.692 13.5205 379.517 569.705 71.2967 46.3341 107.452 -947.717 PRESSAVG: 657000 788.036 113.253 165.839 113.253 541.589 -12.112 158.167 -11.3333 -1346.39 GPRESSAVG: 657000 797.178 111.262 172.245 113.318 546.882 -1.42842 160.216 -22.6567 -1348.16 TIMING: 657000 CPU: 15268.9, 0.0233257/step Wall: 15268.9, 0.0233257/step, 34.6192 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 657000 6352.3529 12104.2572 5052.8168 266.6818 -113666.9532 1324.4389 1.5917 0.0000 34967.9186 -53596.8953 306.3672 -88564.8139 -53410.6076 306.8967 -12378.7866 66.2806 454945.5547 -5.5869 -1.3671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 657000 WRITING COORDINATES TO DCD FILE AT STEP 657000 WRITING COORDINATES TO RESTART FILE AT STEP 657000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 657000 FINISHED WRITING RESTART VELOCITIES SMD 657100 -9.65182 -11.0909 2.98563 0 0 -290.327 PRESSURE: 657100 -11547.4 41.7031 89.6023 41.7031 -11469 160.602 86.2005 159.125 -13748.1 GPRESSURE: 657100 650.03 -17.996 80.1474 58.8503 599.767 260.515 -212.534 409.991 -1443.23 PRESSAVG: 657100 709.532 96.8 132.532 96.8 594.325 43.1763 123.969 42.404 -1306.97 GPRESSAVG: 657100 704.784 97.4016 132.36 104.084 589.233 43.2087 119.432 46.327 -1308.61 ENERGY: 657100 6292.9250 12259.8237 5070.6952 256.9910 -113818.6599 1225.9696 1.6001 0.0000 35213.5344 -53497.1209 308.5191 -88710.6553 -53312.6622 307.6980 -12254.8599 -64.4778 454332.1549 -1.0388 -4.8637 SMD 657200 -9.68457 -10.9663 2.20437 0 0 -236.115 PRESSURE: 657200 -11223.9 -320.669 -13.6715 -320.669 -11314.4 31.8383 -20.4121 32.4292 -13696.9 GPRESSURE: 657200 980.381 -228.92 259.19 -363.076 720.401 -75.1831 172.142 27.6865 -1383.05 PRESSAVG: 657200 817.459 -48.9587 176.226 -48.9587 685.566 21.5489 167.957 22.8462 -1471.68 GPRESSAVG: 657200 817.971 -50.1957 178.351 -50.9375 697.241 19.2243 169.938 23.2717 -1474.88 ENERGY: 657200 6263.0506 12092.2405 5119.3658 249.6563 -113857.9588 1163.9567 0.7169 0.0000 35399.1644 -53569.8075 310.1455 -88968.9719 -53382.4685 308.8158 -12078.4107 105.9118 453636.6861 10.4474 13.4429 SMD 657300 -9.96013 -10.9896 2.68242 0 0 -269.399 PRESSURE: 657300 -12168.2 -333.458 -18.1277 -333.458 -11560.4 -246.581 -20.8502 -243.15 -14167.8 GPRESSURE: 657300 463.582 25.242 162.194 2.97936 729.256 -194.997 81.2487 -228.113 -1698.68 PRESSAVG: 657300 739.984 -43.7113 -7.63235 -43.7113 606.378 -64.16 -12.1009 -60.8135 -1380.58 GPRESSAVG: 657300 746.663 -34.1137 -9.27646 -44.8794 607.573 -59.0477 -2.87405 -51.8624 -1377.28 ENERGY: 657300 6389.6931 12119.1173 5105.5510 264.3181 -113698.6046 1221.4707 1.1549 0.0000 35112.5328 -53484.7667 307.6342 -88597.2995 -53301.4114 308.3254 -12632.1177 -168.6146 453829.3621 -11.4071 -7.6805 SMD 657400 -9.75307 -11.0162 2.62846 0 0 -265.719 PRESSURE: 657400 -11142.9 -456.065 76.0639 -456.065 -11794.3 64.362 59.3352 72.7807 -13813.9 GPRESSURE: 657400 1106.72 -194.228 13.8175 -173.204 640.635 12.7034 -97.3713 -16.4374 -1218.55 PRESSAVG: 657400 761.76 -100.433 120.209 -100.433 639.495 -13.4059 109.99 -11.8565 -1399.08 GPRESSAVG: 657400 755.497 -100.13 108.401 -94.432 634.311 -12.9884 98.9261 -14.7567 -1396.08 ENERGY: 657400 6321.4188 12226.0652 5135.0843 251.9593 -113987.9304 1489.5863 2.0916 0.0000 35063.4596 -53498.2653 307.2042 -88561.7248 -53312.3208 308.2895 -12250.3883 176.2688 454022.0513 0.7250 -2.0919 SMD 657500 -10.0465 -11.0352 2.32228 0 0 -244.516 PRESSURE: 657500 -11836.4 -421.256 101.741 -421.256 -11907.6 304.956 90.1377 317.219 -13632.7 GPRESSURE: 657500 481.889 -62.0449 200.992 -283.615 442.162 296.084 137.456 273.635 -1506.09 PRESSAVG: 657500 636.945 -44.2277 -40.9401 -44.2277 672.503 169.904 -56.7341 182.857 -1270.75 GPRESSAVG: 657500 643.243 -54.1785 -34.8022 -50.6199 667.856 161.531 -53.1322 187.019 -1279.79 ENERGY: 657500 6367.5812 12108.3229 5077.1102 260.7579 -113760.0319 1220.1169 1.3234 0.0000 35318.4765 -53406.3429 309.4385 -88724.8194 -53222.4261 307.9197 -12458.9003 -194.0124 454687.6186 12.8993 10.4362 SMD 657600 -9.71755 -11.2816 2.97853 0 0 -290.181 PRESSURE: 657600 -11427.5 -134.512 -237.371 -134.512 -11995.2 242.77 -245.711 249.993 -13744.9 GPRESSURE: 657600 447.655 35.122 -137.087 275.826 291.92 272.118 -175.894 453.88 -1675.13 PRESSAVG: 657600 789.759 -120.06 -11.9244 -120.06 534.311 123.416 -19.6014 132.131 -1354.56 GPRESSAVG: 657600 791.534 -113.916 -5.17251 -129.666 543.648 127.753 -21.705 128.141 -1355.64 ENERGY: 657600 6375.8283 12308.9015 5034.2752 271.1066 -113557.5626 1249.4052 1.2029 0.0000 34954.7273 -53362.1156 306.2516 -88316.8429 -53181.0438 309.1168 -12389.2342 -311.8520 456271.5463 -10.1622 -6.8179 SMD 657700 -9.69979 -11.1708 2.34355 0 0 -246.133 PRESSURE: 657700 -11752.2 -326.482 86.3914 -326.482 -11633.9 -142.822 76.2386 -142.542 -12912.1 GPRESSURE: 657700 685.18 -13.5003 24.6856 -226.206 720.785 26.1264 -25.3846 -25.0115 -718.84 PRESSAVG: 657700 823.032 -54.7735 -7.32986 -54.7735 426.975 63.538 -17.9175 65.9435 -1199.29 GPRESSAVG: 657700 821.878 -52.9788 -21.3089 -41.1824 420.704 55.3088 -14.0805 64.9458 -1193.85 ENERGY: 657700 6275.7431 12078.1250 5050.9902 244.6259 -113453.5736 1250.4748 0.8574 0.0000 35103.1349 -53449.6222 307.5518 -88552.7571 -53263.2437 307.6484 -12099.4020 229.0418 455100.7223 16.9043 16.2449 SMD 657800 -10.0012 -11.4154 2.38485 0 0 -249.072 PRESSURE: 657800 -11227.9 -176.221 -239.515 -176.221 -11528.8 252.736 -247.304 248.298 -13832.9 GPRESSURE: 657800 1118.45 -52.3647 128.745 -112.589 743.243 311.913 -161.05 99.2941 -1143.37 PRESSAVG: 657800 675.296 -105.757 -193.374 -105.757 488.421 111.241 -203.787 107.145 -1274.4 GPRESSAVG: 657800 670.364 -106.266 -175.607 -124.02 486.993 121.94 -215.72 104.889 -1275.26 ENERGY: 657800 6357.5990 12342.3265 5029.0507 227.3852 -114049.5604 1548.2693 1.1832 0.0000 35117.6161 -53426.1303 307.6787 -88543.7464 -53248.9626 308.5576 -12196.5409 239.4422 454791.1638 -36.8935 -39.3023 SMD 657900 -9.8479 -11.325 2.37101 0 0 -248.18 PRESSURE: 657900 -11525.5 -46.6421 -321.54 -46.6421 -11791.8 379.217 -328.814 372.767 -14022.1 GPRESSURE: 657900 690.447 -12.0576 -167.398 -207.766 367.63 192.081 -196.735 286.004 -1656.38 PRESSAVG: 657900 750.436 -51.6915 5.08126 -51.6915 689.376 107.467 -1.79107 100.216 -1417.2 GPRESSAVG: 657900 751.441 -53.8308 -2.24403 -53.5674 687.256 95.2596 11.4048 105.104 -1415.35 ENERGY: 657900 6398.9935 12175.3190 5056.0398 255.3501 -113770.3761 1329.3504 0.8607 0.0000 35235.3614 -53319.1013 308.7103 -88554.4627 -53137.0992 309.1714 -12446.4753 -199.4350 455345.7108 7.5370 7.7836 SMD 658000 -9.98138 -11.2481 2.41415 0 0 -251.247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 658000 -12036 -87.8798 -50.4475 -87.8798 -11717.5 320.928 -64.9937 316.747 -14173.4 GPRESSURE: 658000 21.0222 -66.7412 -157.322 -180.439 166.503 126.288 -61.477 389.672 -2189.06 PRESSAVG: 658000 718.345 -76.8587 -77.165 -76.8587 619.505 210.226 -86.5054 202.432 -1371.45 GPRESSAVG: 658000 722.763 -76.9443 -76.619 -67.6213 620.155 219.386 -94.7622 192.936 -1379.74 TIMING: 658000 CPU: 15292.1, 0.0231987/step Wall: 15292.1, 0.0231987/step, 34.4243 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 658000 6317.6657 12272.0472 5088.6844 234.6539 -113299.7476 937.9483 0.7136 0.0000 35150.8991 -53297.1354 307.9703 -88448.0344 -53109.9034 308.3570 -12642.3088 -667.1793 456087.3832 -11.1987 -12.2723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 658000 WRITING COORDINATES TO DCD FILE AT STEP 658000 WRITING COORDINATES TO RESTART FILE AT STEP 658000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 658000 FINISHED WRITING RESTART VELOCITIES SMD 658100 -10.0794 -11.2076 2.66277 0 0 -268.59 PRESSURE: 658100 -11155.1 72.3845 -24.2226 72.3845 -11343.9 298.28 -35.7801 298.713 -13212.1 GPRESSURE: 658100 858.068 313.014 65.0809 12.6106 828.286 136.101 149.072 55.2145 -1106.23 PRESSAVG: 658100 765.197 -85.399 -84.7099 -85.399 731.999 74.9402 -97.9597 74.707 -1414.94 GPRESSAVG: 658100 750.807 -84.2206 -79.3279 -73.0364 739.849 71.971 -91.6494 79.115 -1402.48 ENERGY: 658100 6381.1580 12312.2934 5068.4642 247.2342 -113711.8983 1401.5727 0.5558 0.0000 35050.0121 -53250.6078 307.0864 -88300.6199 -53069.6802 307.6028 -11903.7200 193.3753 454976.7101 27.4191 29.3929 SMD 658200 -9.72274 -11.509 2.54513 0 0 -260.486 PRESSURE: 658200 -11091.6 -470.69 -299.127 -470.69 -11325.1 427.856 -310.207 420.136 -13478.8 GPRESSURE: 658200 1058.87 -31.4962 -155.377 -321.191 888.253 84.771 -118.131 438.833 -1277.55 PRESSAVG: 658200 691.667 -63.2657 68.9641 -63.2657 629.321 142.54 55.5144 139.831 -1344.5 GPRESSAVG: 658200 700.395 -62.6498 66.032 -54.9362 625.027 155.63 54.1365 127.116 -1348.11 ENERGY: 658200 6479.7620 12197.5169 5043.4182 254.5739 -113819.5461 1357.1192 1.7298 0.0000 35213.5963 -53271.8298 308.5196 -88485.4261 -53092.7094 309.2116 -11965.1418 223.1926 455276.9586 -7.8369 -7.5627 SMD 658300 -9.894 -11.4776 2.03565 0 0 -225.157 PRESSURE: 658300 -11878.4 52.8253 -85.8354 52.8253 -11918 216.652 -102.437 221.023 -13976.8 GPRESSURE: 658300 348.113 36.2218 51.0142 -25.0554 423.369 -39.8994 -22.9709 257.6 -1842.02 PRESSAVG: 658300 755.046 -80.7126 -10.7377 -80.7126 512.099 82.7234 -21.2905 83.6483 -1328.45 GPRESSAVG: 658300 764.663 -90.0797 -7.28497 -96.2624 507.084 74.1624 -25.9193 100.303 -1326.56 ENERGY: 658300 6427.2516 12270.7262 5055.5521 260.3791 -113754.1489 1172.2363 2.4690 0.0000 35303.5558 -53261.9789 309.3078 -88565.5346 -53081.7380 308.7910 -12591.0834 -356.8472 456331.9823 -20.4357 -18.2700 SMD 658400 -9.85783 -11.1619 2.56745 0 0 -262.176 PRESSURE: 658400 -11648.9 -30.1854 -433.866 -30.1854 -11222.8 219.401 -464.829 227.154 -13157.8 GPRESSURE: 658400 757.082 -19.312 90.1481 4.89516 903.72 128.787 -173.276 97.6444 -820.064 PRESSAVG: 658400 703.502 67.136 -18.6375 67.136 572.324 72.7658 -39.9855 78.6862 -1272.78 GPRESSAVG: 658400 700.542 65.9254 -25.3072 68.4169 575.883 80.7001 -34.3736 79.0394 -1280.65 ENERGY: 658400 6401.4101 12301.9969 5032.7614 247.7231 -114015.4067 1347.3662 4.1381 0.0000 35509.1922 -53170.8187 311.1095 -88680.0108 -52988.4541 310.1752 -12009.8246 280.2462 455765.9957 1.0169 -1.4070 SMD 658500 -9.75002 -10.895 2.52216 0 0 -259.098 PRESSURE: 658500 -11725.3 225.935 -239.773 225.935 -12036.1 257.139 -267.848 262.133 -13639.3 GPRESSURE: 658500 821.435 301.266 -142.831 142.453 354.128 243.67 -158.563 316.906 -1350.2 PRESSAVG: 658500 678.978 -11.5826 -8.91379 -11.5826 515.657 64.7538 -39.0946 71.2552 -1280.78 GPRESSAVG: 658500 673.839 1.37381 -0.375277 -10.5362 512.027 59.81 -39.0649 68.4181 -1277.02 ENERGY: 658500 6435.8771 12290.8112 5081.2400 232.4944 -113661.3825 1107.1511 4.1396 0.0000 35348.3034 -53161.3657 309.6998 -88509.6692 -52968.8764 310.5931 -12466.8898 -58.2137 454782.7494 -28.7160 -30.3849 SMD 658600 -9.95157 -11.0244 2.47306 0 0 -255.756 PRESSURE: 658600 -11589.5 -294.597 -278.111 -294.597 -11659.7 198.498 -298.823 212.772 -13876.9 GPRESSURE: 658600 528.865 -332.421 -303.183 -294.04 597.576 31.0889 -128.38 285.089 -1518.46 PRESSAVG: 658600 692.166 -9.44102 -30.8782 -9.44102 517.882 177.562 -52.482 186.548 -1222.82 GPRESSAVG: 658600 688.886 -8.04409 -41.5613 -17.8639 526.424 173.612 -45.3213 183.02 -1230.45 ENERGY: 658600 6447.5765 12272.9731 5001.1088 250.3811 -113442.8364 1060.3862 2.1050 0.0000 35192.2684 -53216.0372 308.3328 -88408.3056 -53031.6269 309.5975 -12375.3360 -130.6735 454470.8537 -4.2556 -5.0462 SMD 658700 -9.68401 -10.837 2.71429 0 0 -272.587 PRESSURE: 658700 -11236.6 -95.585 -43.9153 -95.585 -11468.5 188.905 -70.3621 197.715 -13271.1 GPRESSURE: 658700 843.984 -88.8097 39.3865 -140.791 860.324 -13.107 161.608 3.33906 -986.163 PRESSAVG: 658700 661.435 120.569 57.5557 120.569 534.535 81.9479 35.8001 92.7564 -1216.93 GPRESSAVG: 658700 653.958 112.606 64.0047 121.646 532.317 79.7442 25.4311 90.9362 -1207.36 ENERGY: 658700 6387.5503 12130.2997 5018.7969 242.8033 -113475.5707 1144.9033 2.5743 0.0000 35272.9897 -53275.6532 309.0400 -88548.6429 -53088.6664 309.4100 -11992.0425 239.3819 454811.7750 -6.9862 -7.0293 SMD 658800 -9.86595 -10.882 2.80631 0 0 -279.049 PRESSURE: 658800 -11472.6 -127.745 -128.323 -127.745 -11227.3 -180.978 -146.578 -181.275 -13060.4 GPRESSURE: 658800 724.123 -226.245 -117.158 -106.213 771.765 163.096 -32.94 10.1416 -1100.95 PRESSAVG: 658800 679.061 66.2486 -48.2865 66.2486 491.793 96.2353 -72.8602 101.485 -1217.06 GPRESSAVG: 658800 692.889 65.9087 -47.1109 73.1088 489.908 101.225 -77.413 100.459 -1221.59 ENERGY: 658800 6380.0308 12162.5482 5004.5866 248.0055 -113639.3328 1247.5126 1.5399 0.0000 35375.7416 -53219.3677 309.9402 -88595.1093 -53035.7391 308.7198 -11920.0671 131.6467 454613.2252 -15.4019 -12.9301 SMD 658900 -9.64676 -11.0842 2.69617 0 0 -271.466 PRESSURE: 658900 -11679.3 311.491 -191.56 311.491 -12003.4 -172.588 -213.293 -170.599 -13184.3 GPRESSURE: 658900 488.793 60.8208 -180.81 32.954 300.839 52.8555 -94.6075 7.64425 -1088.47 PRESSAVG: 658900 657.758 68.0395 -64.1234 68.0395 525.059 165.316 -85.0118 164.795 -1098.45 GPRESSAVG: 658900 653.931 68.2799 -70.0752 58.4694 528.547 157.492 -77.4068 178.116 -1098.57 ENERGY: 658900 6509.2410 12262.7953 5048.3733 230.4581 -113410.0810 993.7666 1.8159 0.0000 35117.4151 -53246.2156 307.6770 -88363.6308 -53068.0993 308.9701 -12288.9923 -99.6122 455573.3335 28.1236 27.9687 SMD 659000 -9.46739 -10.9448 2.53524 0 0 -260.354 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 659000 -11560.5 -45.5121 -2.75436 -45.5121 -12026.7 81.6957 -25.0534 75.7522 -13419.5 GPRESSURE: 659000 817.6 -313.08 -56.0566 -8.77141 232.272 69.5113 -84.6742 -20.1865 -938.295 PRESSAVG: 659000 595.893 63.5333 114.076 63.5333 433.811 100.358 90.2773 98.7168 -1010.39 GPRESSAVG: 659000 599.054 64.4766 118.66 55.0377 437.81 107.176 91.6102 91.4673 -1008.48 TIMING: 659000 CPU: 15315.3, 0.0231926/step Wall: 15315.3, 0.0231926/step, 34.4088 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 659000 6476.7854 12162.7165 5049.0873 259.2235 -113639.5433 1268.5999 2.3348 0.0000 35130.7532 -53290.0427 307.7938 -88420.7959 -53099.9193 308.7640 -12335.5814 37.1920 455271.8041 6.4379 9.4626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 659000 WRITING COORDINATES TO DCD FILE AT STEP 659000 WRITING COORDINATES TO RESTART FILE AT STEP 659000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 659000 FINISHED WRITING RESTART VELOCITIES SMD 659100 -9.93004 -10.8622 2.06757 0 0 -227.931 PRESSURE: 659100 -12049.9 253.393 407.012 253.393 -11953.9 109.372 395.939 108.545 -13653.6 GPRESSURE: 659100 418.84 187.174 167.249 274.161 247.733 6.06601 1.4706 20.5403 -1483.89 PRESSAVG: 659100 719.148 44.9368 -71.9188 44.9368 563.205 101.677 -88.0689 97.1307 -1187.22 GPRESSAVG: 659100 713.84 47.6276 -76.7399 52.6372 557.823 105.73 -78.7669 92.051 -1188.47 ENERGY: 659100 6454.4662 12216.9077 5128.9884 242.7015 -113486.5841 1178.0881 0.7355 0.0000 35006.8447 -53257.8519 306.7082 -88264.6967 -53072.3626 308.5636 -12552.4679 -272.4402 455467.6186 31.7100 27.7317 SMD 659200 -9.82876 -10.7389 1.98203 0 0 -222.057 PRESSURE: 659200 -11678.3 272.676 79.6054 272.676 -11554.3 -93.4396 69.1396 -86.0314 -13758.4 GPRESSURE: 659200 717.367 155.941 148.114 90.7574 731.04 -30.5568 -77.2053 40.6942 -1455.67 PRESSAVG: 659200 686.78 110.791 -55.3665 110.791 607.253 198.183 -65.1783 202.062 -1273.15 GPRESSAVG: 659200 686.365 113.285 -57.9806 114.711 606.111 191.444 -65.8441 202.167 -1279.05 ENERGY: 659200 6528.6838 12204.3463 5061.8620 232.9441 -113505.8466 1159.7719 0.9238 0.0000 34967.5449 -53349.7697 306.3639 -88317.3146 -53169.7496 308.2105 -12330.3224 -2.4214 454622.9948 6.9598 4.4737 SMD 659300 -9.50674 -11.0916 2.37597 0 0 -249.497 PRESSURE: 659300 -11846.5 505.732 -3.13777 505.732 -11334.9 46.05 -24.3532 48.3821 -13658.9 GPRESSURE: 659300 324.058 344.776 80.7582 125.377 662.375 -149.93 -68.3848 -147.087 -1388.81 PRESSAVG: 659300 710.837 76.6487 -90.3643 76.6487 658.875 200.807 -106.754 203.134 -1365.63 GPRESSAVG: 659300 707.958 69.7837 -79.7272 77.2488 651.081 196.127 -114.857 207.935 -1357.92 ENERGY: 659300 6379.2861 12273.6091 5140.6100 254.7079 -113623.1597 1218.7669 1.2537 0.0000 34937.8205 -53417.1055 306.1035 -88354.9260 -53231.9184 307.7703 -12280.1119 -134.1258 454468.8917 1.3619 0.3738 SMD 659400 -9.67066 -10.9495 2.43853 0 0 -253.913 PRESSURE: 659400 -11343.1 143 -443.036 143 -11053.5 181.676 -458.826 195.111 -12357.7 GPRESSURE: 659400 836.782 45.7911 -159.306 -48.5287 1064.83 21.8115 -203.024 -103.344 -429.443 PRESSAVG: 659400 704.777 35.7553 -19.0596 35.7553 497.89 133.251 -35.6461 141.47 -1208.89 GPRESSAVG: 659400 699.083 31.9371 -16.8577 36.4553 509.526 135.187 -29.9998 145.44 -1205.31 ENERGY: 659400 6310.1813 12164.1577 5032.0513 244.2909 -113481.8623 1097.5675 1.3686 0.0000 35270.1626 -53362.0824 309.0152 -88632.2450 -53177.0500 308.3815 -11584.7710 490.7219 455030.1464 -2.0749 1.0986 SMD 659500 -9.19328 -10.9919 1.98062 0 0 -222.168 PRESSURE: 659500 -11696.3 177.488 15.765 177.488 -11634 501.766 3.7386 503.58 -13333.4 GPRESSURE: 659500 626.08 77.9236 -73.9215 162.073 520.468 499.119 152.328 410.935 -1264.23 PRESSAVG: 659500 594.594 89.4855 11.5101 89.4855 570.119 183.283 -0.3726 193.087 -1138.86 GPRESSAVG: 659500 603.95 88.6746 9.64325 105.245 568.446 193.508 0.191049 184.915 -1132.97 ENERGY: 659500 6536.6897 12187.6897 4999.2093 234.4583 -113842.5570 1384.8984 0.8853 0.0000 35100.6657 -53398.0605 307.5302 -88498.7262 -53211.2837 308.0788 -12221.1992 -39.2268 453947.5380 8.6185 13.1411 SMD 659600 -9.18715 -10.838 2.21904 0 0 -238.802 PRESSURE: 659600 -11396.1 -235.157 207.601 -235.157 -11299.7 2.43557 200.406 0.0506969 -13655.1 GPRESSURE: 659600 692.377 -203.173 136.094 -161.598 795.868 141.218 31.7731 -43.2479 -1369.33 PRESSAVG: 659600 614.966 -38.0712 144.731 -38.0712 555.823 164.842 135.992 160.584 -1173.43 GPRESSAVG: 659600 621.499 -34.6474 149.33 -52.3924 557.829 159.488 127.389 159.641 -1176.51 ENERGY: 659600 6448.6676 12134.0800 5026.3885 245.5990 -113393.7586 1087.4361 0.6999 0.0000 35103.2861 -53347.6014 307.5532 -88450.8875 -53162.2693 307.9094 -12116.9489 39.6388 455130.2594 -0.8805 0.9402 SMD 659700 -9.09646 -10.9334 2.53682 0 0 -260.951 PRESSURE: 659700 -11483 -3.63425 240.783 -3.63425 -11775.2 318.769 238.569 312.617 -13508.9 GPRESSURE: 659700 861.116 -146.97 92.162 -130.11 601.459 387.538 79.4235 339.931 -1091.3 PRESSAVG: 659700 648.606 34.0549 86.8045 34.0549 624.737 81.0589 80.4403 78.0937 -1137.9 GPRESSAVG: 659700 649.151 40.6 75.4866 35.5966 624.229 71.4818 85.5755 83.009 -1138.18 ENERGY: 659700 6332.3637 12041.9750 5075.7764 246.3450 -113543.2377 1486.4255 1.5440 0.0000 34998.9913 -53359.8167 306.6394 -88358.8080 -53173.9539 308.6055 -12255.6833 123.7572 454220.4002 45.1474 45.0656 SMD 659800 -9.40435 -11.0424 2.97517 0 0 -291.477 PRESSURE: 659800 -12334.4 360.973 -263.587 360.973 -12059.9 348.444 -259.918 349.477 -13611.7 GPRESSURE: 659800 98.1415 262.522 -154.644 333.429 400.239 202.186 -280.142 238.345 -1194.93 PRESSAVG: 659800 587.635 -4.79764 27.3504 -4.79764 590.609 256.091 26.2075 257.176 -1173.15 GPRESSAVG: 659800 589.302 -7.87179 39.7374 -6.29074 590.5 256.603 19.4647 255.504 -1179.11 ENERGY: 659800 6431.8207 12186.6901 5035.0076 245.5663 -113593.8381 1190.4288 0.3659 0.0000 35085.2952 -53418.6634 307.3955 -88503.9586 -53233.9961 307.9557 -12668.6838 -232.1841 455086.2232 1.6992 0.2299 SMD 659900 -9.59171 -10.8999 2.85432 0 0 -283.149 PRESSURE: 659900 -11680.7 227.21 -305.066 227.21 -11658.8 454.45 -313.659 460.524 -13649 GPRESSURE: 659900 931.133 102.071 -83.5885 145.061 809.781 252.892 -296.754 334.766 -1202.54 PRESSAVG: 659900 727.651 -19.7014 80.8547 -19.7014 637.197 65.7061 80.3977 69.2615 -1370.19 GPRESSAVG: 659900 725.965 -12.4247 74.1159 -28.2892 628.951 70.7718 80.0289 69.7191 -1369.18 ENERGY: 659900 6427.3824 12006.0856 5052.7447 259.8528 -114000.2547 1578.5131 0.4461 0.0000 35336.4199 -53338.8100 309.5957 -88675.2300 -53149.2967 308.4093 -12329.5064 179.4590 454167.8482 -1.7806 -4.7530 SMDTITLE: TS CURRENT_POSITION FORCE SMD 660000 -9.38222 -11.1521 2.68298 0 0 -271.314 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 660000 -11979.5 242.081 116.3 242.081 -12125.2 697.232 109.937 705.659 -13871.2 GPRESSURE: 660000 199.52 88.4501 119.413 157.495 108.227 502.403 198.232 226.824 -1545.35 PRESSAVG: 660000 617.447 58.4 25.8031 58.4 608.685 242.27 14.9052 251.349 -1158.14 GPRESSAVG: 660000 607.839 50.7919 23.3539 65.9704 606.156 241.479 12.2816 251.009 -1162.49 TIMING: 660000 CPU: 15338.6, 0.0232714/step Wall: 15338.6, 0.0232714/step, 34.5193 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660000 6405.4769 12249.2862 5039.9088 246.1903 -113466.8249 1070.2820 1.0029 0.0000 34985.4683 -53469.2096 306.5209 -88454.6778 -53291.2388 308.7752 -12658.6573 -412.5352 456138.5773 22.6637 17.1678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 660000 WRITING COORDINATES TO DCD FILE AT STEP 660000 WRITING COORDINATES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART VELOCITIES SMD 660100 -9.27804 -11.1125 2.56806 0 0 -263.399 PRESSURE: 660100 -11302.7 342.244 141.536 342.244 -11481.5 104.022 141.983 104.026 -13128.8 GPRESSURE: 660100 1215.93 244.86 72.4198 93.4485 478.285 18.105 192.159 -8.88985 -967.348 PRESSAVG: 660100 677.634 69.571 51.3341 69.571 566.456 138.98 48.5153 144.145 -1269.25 GPRESSAVG: 660100 684.058 73.3653 53.5746 63.5054 568.034 142.02 56.3568 143.322 -1264.23 ENERGY: 660100 6320.2779 12307.7089 5051.0767 236.1793 -113940.1987 1350.0296 0.7050 0.0000 35254.6372 -53419.5840 308.8792 -88674.2212 -53231.8728 308.3419 -11971.0018 242.2880 454247.6094 -8.3854 -4.0470 SMD 660200 -9.63621 -11.3282 2.56957 0 0 -263.573 PRESSURE: 660200 -11751.7 542.047 111.889 542.047 -11610.3 220.516 107.193 223.565 -13331.8 GPRESSURE: 660200 557.472 199.801 60.5098 306.356 351.352 138.9 108.121 177.084 -1276.1 PRESSAVG: 660200 823.796 123.826 14.9313 123.826 556.822 262.41 10.2097 264.342 -1224.52 GPRESSAVG: 660200 823.435 124.37 16.0431 133.251 559.295 265.664 7.65837 263.556 -1232.7 ENERGY: 660200 6430.7651 12258.7265 5023.9657 263.1370 -113490.6521 1144.5219 1.6361 0.0000 34968.8813 -53399.0186 306.3756 -88367.8999 -53216.3944 308.6332 -12231.2613 -122.4262 454530.4127 52.0337 50.0085 LDB: ============= START OF LOAD BALANCING ============== 15387.6 LDB: ============== END OF LOAD BALANCING =============== 15387.6 SMD 660300 -9.72326 -11.1772 2.45367 0 0 -255.59 PRESSURE: 660300 -10889.7 290.956 -54.8243 290.956 -11692.7 77.2576 -57.6486 87.8847 -13158 GPRESSURE: 660300 1369.82 196.032 -91.7945 48.7777 772.365 73.094 47.1742 224.575 -888.152 PRESSAVG: 660300 782.028 85.569 149.633 85.569 531.827 147.382 149.477 158.083 -1440.64 GPRESSAVG: 660300 777.008 86.6388 143.902 84.1232 543.281 146.139 148.901 154.308 -1434.77 ENERGY: 660300 6446.4082 12130.3218 5021.3713 241.8880 -113842.7487 1335.6929 1.7364 0.0000 35176.8160 -53488.5139 308.1974 -88665.3299 -53303.1396 308.0645 -11913.4504 418.0127 453499.0157 -42.2612 -38.1590 LDB: ============= START OF LOAD BALANCING ============== 15389.9 LDB: TIME 15389.9 LOAD: AVG 1.54558 MAX 1.58111 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26143 LDB: TIME 15389.9 LOAD: AVG 1.54558 MAX 1.58111 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26143 LDB: ============== END OF LOAD BALANCING =============== 15389.9 SMD 660400 -9.54594 -11.1616 1.89077 0 0 -216.55 PRESSURE: 660400 -10998.6 -85.676 -109.776 -85.676 -11572.8 160.376 -114.678 165.068 -12628.4 GPRESSURE: 660400 1129.23 -69.5809 -166.645 -114.569 835.881 103.386 -110.631 5.27454 -688.807 PRESSAVG: 660400 738.482 70.2627 -46.2758 70.2627 564.748 126.346 -51.5752 134.578 -1221.63 GPRESSAVG: 660400 742.667 70.0612 -53.6718 61.9079 556.027 122.864 -36.092 132.918 -1226.08 ENERGY: 660400 6356.6722 12070.7451 5045.5748 235.1202 -113571.5158 1266.6770 2.3816 0.0000 35081.0990 -53513.2457 307.3588 -88594.3448 -53327.3609 307.9336 -11733.2898 425.4334 453726.7410 27.2011 24.2043 SMD 660500 -9.2119 -11.0214 2.42063 0 0 -253.434 PRESSURE: 660500 -12004.4 23.1339 -127.506 23.1339 -12389.8 -220.402 -125.951 -229.247 -14450.5 GPRESSURE: 660500 283.752 5.89353 24.338 -121.522 -232.073 -199.666 -115.208 -143.243 -2214.68 PRESSAVG: 660500 813.11 14.8117 154.205 14.8117 395.91 143.458 148.349 139.332 -1205.81 GPRESSAVG: 660500 811.683 12.1256 162.783 22.608 395.693 145.505 129.769 142.431 -1205.13 ENERGY: 660500 6392.3944 12201.6839 5062.7536 242.4200 -113438.0784 938.7206 1.3460 0.0000 35271.6540 -53327.1060 309.0283 -88598.7600 -53137.8098 307.7885 -12948.2240 -720.9997 454847.8114 1.0684 0.7486 SMD 660600 -9.28319 -10.6961 2.37538 0 0 -250.359 PRESSURE: 660600 -11249.2 314.511 307.163 314.511 -11491.8 -112.674 307.9 -126.277 -13176.2 GPRESSURE: 660600 945.801 279.383 277.444 55.1166 679.095 -86.4821 219.982 -43.835 -981.435 PRESSAVG: 660600 614.475 2.58731 120.925 2.58731 505.73 50.1449 121.87 35.5803 -1178.21 GPRESSAVG: 660600 620.352 -5.54039 115.103 2.26122 511.686 51.2986 125.928 33.9782 -1179.73 ENERGY: 660600 6305.3782 12261.7147 5042.8387 236.0036 -113687.1581 1368.2454 0.8075 0.0000 35248.7323 -53223.4377 308.8275 -88472.1699 -53026.9229 308.6323 -11972.4057 214.4870 455099.3765 -19.3339 -15.8972 SMD 660700 -9.58138 -10.7652 2.76767 0 0 -277.685 PRESSURE: 660700 -11604.7 -25.5906 374.949 -25.5906 -10610.4 114.792 374.847 111.052 -12907.9 GPRESSURE: 660700 650.058 19.072 186.626 -107.08 1212.16 -59.853 96.688 -55.8087 -689.982 PRESSAVG: 660700 536.461 67.8097 71.0267 67.8097 600.896 57.686 75.9522 47.5223 -1128.69 GPRESSAVG: 660700 532.113 71.9765 71.8643 57.9491 594.324 58.6932 72.2974 50.1135 -1118.67 ENERGY: 660700 6382.9882 12215.0644 5045.0423 243.7947 -113845.3041 1476.3739 0.4583 0.0000 35245.2892 -53236.2931 308.7973 -88481.5822 -53051.3680 308.6864 -11707.6531 390.7442 454631.3941 2.8895 2.5902 SMD 660800 -9.60179 -10.8365 2.43587 0 0 -254.701 PRESSURE: 660800 -11722.6 324.324 -288.254 324.324 -11428.1 -19.4529 -289.801 -18.6314 -13623.1 GPRESSURE: 660800 544.842 127.486 -303.273 -39.5755 718.63 -86.678 -209.91 -41.5754 -1279.58 PRESSAVG: 660800 736.626 -18.7448 3.31392 -18.7448 610.755 40.9149 2.25543 38.3315 -1313.27 GPRESSAVG: 660800 732.232 -6.97215 -0.294564 -12.0111 614.248 36.6128 11.2932 42.8944 -1306.64 ENERGY: 660800 6382.7934 12303.7487 5086.0337 245.5706 -113770.8931 1481.9365 0.4368 0.0000 35075.4945 -53194.8787 307.3097 -88270.3733 -53010.3028 308.8563 -12257.9548 -5.3691 454577.4778 11.3700 13.2805 SMD 660900 -9.46053 -11.0638 2.07355 0 0 -229.597 PRESSURE: 660900 -11502.7 478.844 117.978 478.844 -11309.9 218.248 120.099 215.971 -13705.5 GPRESSURE: 660900 1066.9 121.996 106.967 191.923 882.34 217.414 150.012 5.64672 -1255.47 PRESSAVG: 660900 594.966 100.213 43.8262 100.213 649.12 39.1719 47.0856 39.504 -1328.29 GPRESSAVG: 660900 611.716 87.8709 45.7723 100.493 649.666 37.6865 34.6468 36.8311 -1342.16 ENERGY: 660900 6403.0277 12199.2671 5034.0692 246.3632 -113621.1832 1475.9155 0.6640 0.0000 35157.5127 -53104.3639 308.0283 -88261.8766 -52918.2100 308.5730 -12172.7235 231.2577 455037.8020 -28.0692 -26.9247 SMD 661000 -9.46909 -11.2383 2.3319 0 0 -247.616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 661000 -11827.1 499.611 -277.679 499.611 -11999.6 -2.341 -271.548 -8.53447 -13943.3 GPRESSURE: 661000 640.944 229.09 -279.403 348.128 338.495 -11.5617 -281.879 -34.5129 -1657.1 PRESSAVG: 661000 785.47 96.509 -11.5961 96.509 649.594 86.7787 -5.45453 83.3743 -1261.73 GPRESSAVG: 661000 772.103 111.729 -3.54877 92.0157 651.288 87.6043 -3.3738 76.243 -1257.21 TIMING: 661000 CPU: 15361.7, 0.0231693/step Wall: 15361.7, 0.0231693/step, 34.3613 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 661000 6479.9686 12307.9500 5001.0855 237.7873 -113436.8525 1215.5167 0.1108 0.0000 35091.3346 -53103.0990 307.4484 -88194.4336 -52925.2977 308.8672 -12589.9933 -225.8865 455639.8174 57.7772 55.3951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 661000 WRITING COORDINATES TO DCD FILE AT STEP 661000 WRITING COORDINATES TO RESTART FILE AT STEP 661000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 661000 FINISHED WRITING RESTART VELOCITIES SMD 661100 -9.80966 -11.2485 2.5544 0 0 -263.145 PRESSURE: 661100 -11737.3 577.188 -86.2502 577.188 -12519.2 -81.9965 -81.4375 -93.3323 -13399.5 GPRESSURE: 661100 576.894 340.294 29.4457 372.806 165.747 -37.378 22.2845 47.8644 -1277.15 PRESSAVG: 661100 770.157 121.664 -7.0016 121.664 600.695 13.3165 -2.58013 6.57476 -1380.25 GPRESSAVG: 661100 763.799 116.262 -1.15539 119.512 603.327 11.6173 -5.28232 22.7937 -1385.68 ENERGY: 661100 6427.7715 12267.9977 5104.1147 250.6496 -113557.5694 1282.2293 0.9028 0.0000 35116.4661 -53107.4376 307.6686 -88223.9037 -52920.5162 308.6341 -12551.9965 -178.1688 455286.2622 -3.1342 -6.1841 SMD 661200 -9.44566 -11.0521 2.63203 0 0 -268.608 PRESSURE: 661200 -11004.1 449.901 -198.935 449.901 -11127.4 44.3491 -201.932 31.7083 -12051.7 GPRESSURE: 661200 1271.43 200.4 -121.788 171.41 1172.22 -148.761 -103.096 -95.1203 -69.8911 PRESSAVG: 661200 710.074 218.792 -21.2569 218.792 532.919 56.4291 -20.4764 46.1863 -1259.88 GPRESSAVG: 661200 716.727 216.533 -41.9706 219.779 522.811 54.8214 -9.59698 45.6527 -1256.65 ENERGY: 661200 6408.3507 12352.1393 5033.5467 243.2624 -113957.4233 1525.4309 1.1574 0.0000 35199.0281 -53194.5078 308.3920 -88393.5359 -53014.4951 309.3962 -11394.3936 791.2531 454713.8660 -5.6302 -5.7054 SMD 661300 -9.40015 -11.1804 2.37358 0 0 -250.72 PRESSURE: 661300 -11655.3 166.91 123.615 166.91 -11643.6 92.2116 123.585 93.16 -12989.1 GPRESSURE: 661300 336.203 -4.17476 -5.92235 -67.9333 364.329 -77.8217 53.1288 110.934 -1097.92 PRESSAVG: 661300 742.802 123.645 28.3566 123.645 481.442 46.2881 25.333 43.6354 -1165.43 GPRESSAVG: 661300 742.66 117.784 43.1105 132.354 484.337 42.2029 9.74029 39.5029 -1164.92 ENERGY: 661300 6412.0121 12161.8125 5076.3427 261.2989 -113635.7694 1297.3717 0.7150 0.0000 35130.0648 -53296.1516 307.7878 -88426.2164 -53107.8624 308.7568 -12095.9841 -132.4610 455474.0372 19.6029 20.6915 SMD 661400 -9.56739 -11.0213 2.51376 0 0 -260.529 PRESSURE: 661400 -11732.6 305.209 130.502 305.209 -11706.3 94.9763 123.565 102.114 -13498 GPRESSURE: 661400 321.289 126.494 240.486 234.065 452.618 225.992 130.469 6.51693 -1375.87 PRESSAVG: 661400 630.421 57.0933 25.4247 57.0933 542.759 34.2575 22.804 35.4968 -1176.89 GPRESSAVG: 661400 634.325 63.7848 22.3971 50.1447 543.445 39.5811 23.3876 37.6453 -1174.43 ENERGY: 661400 6431.3952 12237.7965 5141.7147 236.9883 -113643.2848 1227.3540 0.8791 0.0000 35055.4945 -53311.6625 307.1344 -88367.1571 -53124.7531 308.0202 -12312.3050 -200.6534 455731.2405 -1.2369 1.1136 SMD 661500 -9.55341 -11.0702 2.2218 0 0 -240.314 PRESSURE: 661500 -11203.7 374.139 109.877 374.139 -11700.4 28.3 95.7409 25.6301 -14041.3 GPRESSURE: 661500 879.189 157.422 55.9378 213.522 654.983 32.0113 121.488 -21.5723 -1400.57 PRESSAVG: 661500 660.102 37.3617 31.8693 37.3617 626.2 130.563 19.6006 131.639 -1222.55 GPRESSAVG: 661500 668.867 35.8078 28.088 38.1726 621.815 138.222 26.1097 131.342 -1213.04 ENERGY: 661500 6309.4868 12154.6171 5194.2490 254.9442 -113534.7843 1170.1183 1.0975 0.0000 35106.8883 -53343.3830 307.5847 -88450.2714 -53157.6430 308.4733 -12315.1251 44.5351 454893.4424 21.2494 25.8794 SMD 661600 -9.53585 -11.2703 2.0882 0 0 -231.101 PRESSURE: 661600 -11419.3 215.458 -120.259 215.458 -11607.1 309.349 -132.534 303.987 -13344 GPRESSURE: 661600 832.673 -1.39132 -97.3935 162.466 551.918 100.181 59.966 239.461 -992.582 PRESSAVG: 661600 726.391 82.9771 52.463 82.9771 500.146 106.837 42.192 100.227 -1142.22 GPRESSAVG: 661600 714.789 84.0009 53.2676 79.413 510.968 98.8751 47.4758 98.2105 -1149.14 ENERGY: 661600 6387.5470 12231.4591 5079.2378 247.2809 -113536.0146 1153.8363 1.1681 0.0000 35129.3174 -53306.1679 307.7812 -88435.4853 -53117.4371 308.0490 -12123.4761 130.6696 454909.9623 28.1048 25.5389 SMD 661700 -9.54419 -11.0253 2.68904 0 0 -272.917 PRESSURE: 661700 -12137.5 82.1959 85.7996 82.1959 -12177.1 -145.654 71.4067 -152.242 -13455.3 GPRESSURE: 661700 477.42 107.142 118.687 196.352 270.709 -108.351 124.855 -3.75326 -1145.33 PRESSAVG: 661700 594.407 149.51 41.9624 149.51 483.359 11.088 27.7291 4.93776 -1151.35 GPRESSAVG: 661700 604.654 150.888 49.1093 155.902 480.961 16.2239 24.9513 12.026 -1155.9 ENERGY: 661700 6509.6561 12104.5636 5104.2957 254.3582 -113644.0368 1305.8738 0.8146 0.0000 35008.3153 -53356.1596 306.7211 -88364.4749 -53179.3537 307.9028 -12589.9886 -132.3986 455221.2539 -24.5267 -23.4277 SMD 661800 -9.60992 -10.6917 1.97561 0 0 -223.417 PRESSURE: 661800 -11786.4 -56.9549 17.9012 -56.9549 -12085.7 83.9409 0.995319 72.2204 -13732.6 GPRESSURE: 661800 584.491 48.2781 -120.313 151.029 323.908 151.737 -105.635 203.402 -1583.54 PRESSAVG: 661800 559.76 50.2483 50.8928 50.2483 577.666 90.7785 31.3518 82.9524 -1153.25 GPRESSAVG: 661800 555.091 47.5541 45.8824 53.8611 579.12 90.5516 34.2341 80.7756 -1152.5 ENERGY: 661800 6447.3029 12329.6594 5019.5244 257.6832 -113560.6069 1217.2803 1.5629 0.0000 34967.8034 -53319.7904 306.3661 -88287.5939 -53134.5653 307.2446 -12534.9138 -225.0470 456608.3713 -5.2743 -6.0964 SMD 661900 -9.85772 -10.7999 1.99243 0 0 -224.656 PRESSURE: 661900 -11729.3 2.95931 48.5369 2.95931 -12044.3 220.107 42.4407 213.021 -13259.8 GPRESSURE: 661900 527.261 95.1014 -124.859 5.03563 395.466 53.5734 -40.6804 61.0258 -1131.56 PRESSAVG: 661900 583.905 49.3494 8.04935 49.3494 517.923 124.522 -2.78667 113.894 -1052.78 GPRESSAVG: 661900 576.319 46.6361 9.32937 45.1722 504.079 122.19 -9.26958 107.221 -1062.73 ENERGY: 661900 6413.7895 12163.9416 5071.1709 244.8811 -113627.7368 1439.1385 0.6958 0.0000 35037.2367 -53256.8827 306.9745 -88294.1194 -53072.4914 308.0719 -12344.4968 -69.6103 456245.9962 16.3493 5.8907 SMD 662000 -9.30221 -11.1669 2.2523 0 0 -242.781 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 662000 -11941.2 277.103 -342.178 277.103 -11453.2 51.6593 -344.101 46.4299 -13130.9 GPRESSURE: 662000 313.653 86.3297 -90.4225 180.594 825.019 101.437 -56.4205 -164.238 -1053.07 PRESSAVG: 662000 526.35 106.248 -43.8201 106.248 560.23 23.7388 -47.2124 19.7792 -1164.2 GPRESSAVG: 662000 531.51 98.7722 -41.4084 113.288 560.086 31.0368 -39.5166 21.7462 -1159.16 TIMING: 662000 CPU: 15384.8, 0.0231032/step Wall: 15384.8, 0.0231032/step, 34.2569 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 662000 6431.9109 12207.3453 5086.1752 269.2367 -113525.5075 1188.5103 0.8064 0.0000 35046.7043 -53294.8184 307.0574 -88341.5227 -53112.8176 308.1523 -12175.0997 28.5334 456437.5812 -25.8748 -22.5227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 662000 WRITING COORDINATES TO DCD FILE AT STEP 662000 WRITING COORDINATES TO RESTART FILE AT STEP 662000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 662000 FINISHED WRITING RESTART VELOCITIES SMD 662100 -9.26097 -10.8247 2.04113 0 0 -228.178 PRESSURE: 662100 -11526.3 324.725 -77.4513 324.725 -11208.8 440.056 -88.1123 432.75 -13064.4 GPRESSURE: 662100 448.828 -28.7637 -179.971 -129.254 688.977 297.042 132.608 119.433 -1071.92 PRESSAVG: 662100 525.014 93.4421 -137.466 93.4421 576.968 67.8571 -140.452 59.0881 -1073.45 GPRESSAVG: 662100 525.338 102.052 -129.734 70.239 583.985 53.8755 -148.244 57.8782 -1072.78 ENERGY: 662100 6429.7452 12222.0855 5072.4073 249.0304 -113939.0780 1387.1656 0.8034 0.0000 35317.9038 -53259.9369 309.4335 -88577.8407 -53084.5763 308.9184 -11933.1732 21.9630 454412.2843 9.5093 12.1796 SMD 662200 -9.85356 -10.9701 2.29717 0 0 -246.037 PRESSURE: 662200 -11755.2 444.766 -162.703 444.766 -11385 -194.376 -178.054 -201.387 -13945.8 GPRESSURE: 662200 521.633 79.4048 -62.8278 132.755 249.337 -296.41 18.936 -330.774 -1751.33 PRESSAVG: 662200 692.014 79.434 -87.8518 79.434 552.652 -110.718 -99.7164 -120.966 -1183.12 GPRESSAVG: 662200 685.475 78.2441 -92.7067 88.6898 554.181 -103.068 -89.9433 -109.737 -1172.62 ENERGY: 662200 6549.1963 12075.6520 5129.4538 232.4198 -113382.8133 1046.3534 0.9352 0.0000 35134.3417 -53214.4612 307.8253 -88348.8028 -53035.7595 308.9717 -12361.9828 -326.7870 455361.0672 20.5159 22.3439 SMD 662300 -9.71195 -11.0511 2.05248 0 0 -229.106 PRESSURE: 662300 -11521.5 778.943 -564.719 778.943 -11355.8 -122.182 -574.277 -112.247 -13144.5 GPRESSURE: 662300 852.919 283.025 -221.085 367.919 934.468 -200.171 -105.533 -280.904 -908.226 PRESSAVG: 662300 664.862 99.5045 -47.0303 99.5045 528.56 -55.1443 -58.9941 -53.266 -1132.82 GPRESSAVG: 662300 671.121 97.2457 -42.0253 102.989 535.446 -47.9076 -68.755 -63.4133 -1131.32 ENERGY: 662300 6350.8249 12097.8927 5076.1278 250.4709 -113637.8755 1228.9152 0.5977 0.0000 35345.1193 -53287.9269 309.6720 -88633.0462 -53100.2936 308.5105 -12007.2733 293.0536 454380.6191 20.1995 25.0810 SMD 662400 -9.38109 -11.1731 2.08664 0 0 -231.548 PRESSURE: 662400 -11535.5 81.2326 -271.848 81.2326 -11963.9 85.9033 -283.955 96.3628 -13511.6 GPRESSURE: 662400 508.485 14.67 -166.015 -8.42413 229.058 18.5148 -179.452 -132.851 -1457.91 PRESSAVG: 662400 695.879 3.57041 26.5683 3.57041 462.358 -18.2401 18.0608 -9.28723 -1236.43 GPRESSAVG: 662400 700.823 14.0592 13.7905 7.33362 461.544 -33.4858 30.0274 -7.26831 -1247.61 ENERGY: 662400 6331.8476 12144.2956 5099.4098 251.8024 -113268.8174 801.9188 0.6430 0.0000 35314.1188 -53324.7815 309.4003 -88638.9002 -53134.0703 308.7344 -12336.9705 -240.1216 455222.4996 -26.0655 -28.4143 SMD 662500 -9.27103 -11.2052 2.46858 0 0 -258.155 PRESSURE: 662500 -11139.1 242.806 -113.544 242.806 -11892.9 -26.0932 -141.176 -11.0553 -13168.1 GPRESSURE: 662500 1049.97 100.395 -139.677 -86.1454 412.009 98.0781 -219.672 -27.8138 -884.785 PRESSAVG: 662500 866.416 -67.7414 57.6579 -67.7414 443.009 24.6028 35.6153 36.9052 -1217.3 GPRESSAVG: 662500 856.452 -63.4086 54.2414 -75.2933 440.445 29.3549 34.2997 44.1682 -1215.36 ENERGY: 662500 6381.0949 12346.3279 5100.4367 249.0180 -113384.6428 1051.5312 2.3952 0.0000 35049.5031 -53204.3359 307.0819 -88253.8389 -53025.1893 308.4215 -12066.6897 192.3988 455647.9584 30.7080 27.1791 SMD 662600 -9.55542 -11.3403 2.22016 0 0 -240.965 PRESSURE: 662600 -10996.4 33.4585 162.638 33.4585 -12450.1 -167.201 139.754 -155.157 -13585.9 GPRESSURE: 662600 982.565 -62.0658 60.0517 -45.3464 196.757 32.7154 117.993 19.9478 -1218.22 PRESSAVG: 662600 892.206 -13.8492 9.15749 -13.8492 288.832 -33.8458 -15.3871 -22.6031 -1211.99 GPRESSAVG: 662600 888.525 -36.8227 27.0755 -6.24282 286.038 -36.3981 -21.8143 -19.219 -1200.64 ENERGY: 662600 6366.0407 12154.4435 5065.2503 244.9044 -113677.4473 1212.4415 1.9699 0.0000 35365.4324 -53266.9647 309.8499 -88632.3971 -53079.3598 308.4824 -12344.1016 -12.9663 455562.7092 -10.3182 -8.6922 SMD 662700 -9.05595 -11.0426 1.86556 0 0 -216.397 PRESSURE: 662700 -10980.7 -247.816 -39.7288 -247.816 -11505.8 -291.494 -58.0314 -288.723 -13235.2 GPRESSURE: 662700 1146.31 -99.6039 -78.2159 58.2523 716.019 41.4573 -129.573 110.952 -1098.79 PRESSAVG: 662700 950.081 40.074 136.076 40.074 360.913 91.3546 116.683 97.8912 -1225.51 GPRESSAVG: 662700 946.71 53.8888 124.614 47.3831 355.746 100.57 112.214 85.1427 -1232.17 ENERGY: 662700 6407.4649 12129.2414 5035.4384 239.7741 -113454.6937 1299.2489 1.3580 0.0000 35044.4597 -53297.7083 307.0378 -88342.1680 -53107.3551 308.3818 -11907.2519 254.5111 456090.4208 28.4943 23.4277 SMD 662800 -9.35154 -11.2616 2.10498 0 0 -233.1 PRESSURE: 662800 -11211.7 -200.227 -68.8648 -200.227 -12281.9 -225.243 -86.084 -225.607 -12963.9 GPRESSURE: 662800 942.363 -19.9036 -118.722 -211.953 355.392 2.98939 -119.77 -31.306 -806.342 PRESSAVG: 662800 695.321 -62.1199 3.71988 -62.1199 399.37 52.2603 -15.6298 56.1704 -1104.78 GPRESSAVG: 662800 699.304 -62.4065 3.84372 -64.3046 405.83 47.6051 -20.6682 57.0096 -1113.63 ENERGY: 662800 6406.1528 12291.4144 5043.9401 228.5144 -113649.8163 1241.9633 0.9108 0.0000 35178.3255 -53258.5950 308.2106 -88436.9206 -53073.3551 307.1772 -12152.5316 163.8044 456050.0871 -3.3644 -2.8318 SMD 662900 -9.39915 -10.9632 2.03367 0 0 -228.216 PRESSURE: 662900 -11079.9 325.619 409.921 325.619 -12219.3 101.086 400.448 106.387 -13297.7 GPRESSURE: 662900 661.063 225.48 263.413 188.803 50.9929 191.074 306.137 100.56 -1113.79 PRESSAVG: 662900 850.486 -8.88711 64.1616 -8.88711 394.249 121.971 51.2452 125.4 -1214.21 GPRESSAVG: 662900 840.364 -9.95954 67.7073 -23.255 400.684 127.375 61.7107 112.016 -1209.95 ENERGY: 662900 6379.2178 12271.1474 5061.3764 248.0609 -113627.6197 1283.7437 1.0175 0.0000 35239.4997 -53143.5563 308.7466 -88383.0560 -52955.3301 308.4364 -12198.9642 -133.9105 457036.0482 10.1743 10.3669 SMD 663000 -9.19084 -11.3223 2.03631 0 0 -228.468 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 663000 -11257.8 -84.9764 328.777 -84.9764 -11683.8 -10.7347 318.905 -20.2193 -12937.6 GPRESSURE: 663000 859.151 -29.891 159.047 -86.3884 719.404 -14.9552 319.446 136.582 -767.081 PRESSAVG: 663000 744.393 114.08 43.9768 114.08 332.377 87.8957 34.3006 88.1264 -1166.79 GPRESSAVG: 663000 760.543 117.935 40.7861 118.9 321.787 84.437 37.2409 102.138 -1167.51 TIMING: 663000 CPU: 15408, 0.0232032/step Wall: 15408, 0.0232032/step, 34.3988 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 663000 6316.9701 12304.6398 5063.8432 261.6032 -113627.9349 1511.9591 1.9446 0.0000 34990.9110 -53176.0639 306.5686 -88166.9749 -52988.2530 308.5542 -11959.7347 270.4913 456364.7327 -30.0052 -28.3942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 663000 WRITING COORDINATES TO DCD FILE AT STEP 663000 WRITING COORDINATES TO RESTART FILE AT STEP 663000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 663000 FINISHED WRITING RESTART VELOCITIES SMD 663100 -9.24391 -11.1032 2.14161 0 0 -235.854 PRESSURE: 663100 -11372.4 267.244 -94.6641 267.244 -11914.8 -30.8105 -117.521 -28.3832 -13405.3 GPRESSURE: 663100 1108.09 3.44 -15.8947 97.1891 636.588 136.969 5.64069 -73.7389 -1002.11 PRESSAVG: 663100 774.358 -24.5905 40.9855 -24.5905 453.363 13.2577 21.046 12.0006 -1208.62 GPRESSAVG: 663100 781.831 -17.6329 41.3896 -24.9449 455.502 2.56247 22.2134 8.11763 -1210.79 ENERGY: 663100 6285.1543 12210.4165 5080.4875 245.3280 -113531.3210 1466.3679 2.0515 0.0000 35054.6008 -53186.9145 307.1266 -88241.5153 -53006.8114 307.6994 -12230.8266 247.5214 455944.2174 6.3668 8.8491 SMD 663200 -9.1821 -11.2344 2.13891 0 0 -235.736 PRESSURE: 663200 -11642.3 77.0703 -87.8649 77.0703 -12395 357.891 -107.903 353.59 -13351.8 GPRESSURE: 663200 565.351 -67.5924 111.912 -133.626 311.324 306.399 -81.8696 341.612 -1280.38 PRESSAVG: 663200 735.964 30.6556 97.5129 30.6556 378.33 76.1055 79.9657 70.0022 -1123.98 GPRESSAVG: 663200 723.064 20.5431 108.833 37.9941 385.267 87.7243 79.9452 70.0312 -1126.18 ENERGY: 663200 6351.7343 12203.1094 5064.0544 241.5014 -113692.6905 1332.1150 1.4094 0.0000 35214.3630 -53284.4036 308.5263 -88498.7666 -53101.1428 308.2188 -12463.0296 -134.5671 456072.6239 -3.2287 -5.9489 SMD 663300 -9.11651 -11.3616 2.34783 0 0 -250.321 PRESSURE: 663300 -10963.1 -196.429 -35.6563 -196.429 -11994.7 268.794 -46.7458 277.711 -12813.4 GPRESSURE: 663300 984.082 -342.162 132.895 -216.443 343.362 514.25 186.173 268.498 -989.22 PRESSAVG: 663300 818.107 -60.7285 73.9671 -60.7285 456.367 65.0661 55.7501 70.1166 -1169.44 GPRESSAVG: 663300 825.987 -59.9182 65.8222 -69.8118 448.554 58.6453 41.457 74.8686 -1179.91 ENERGY: 663300 6287.5538 12407.6885 5099.5895 265.4948 -113689.0418 1314.3189 1.2703 0.0000 35107.4728 -53205.6534 307.5898 -88313.1261 -53021.9122 309.3593 -11923.7508 112.7414 456179.2086 35.0120 31.5423 SMD 663400 -9.11576 -11.3724 1.91814 0 0 -220.536 PRESSURE: 663400 -11224.9 -432.847 -262.301 -432.847 -11978.4 -70.5922 -269.493 -70.1499 -13688.1 GPRESSURE: 663400 703.838 -169.784 35.8429 -168.266 286.099 3.57719 88.1097 -195.859 -1562.17 PRESSAVG: 663400 787.55 -185.79 120.843 -185.79 371.757 26.5928 107.86 36.458 -1228.97 GPRESSAVG: 663400 787.364 -189.044 122.419 -172.73 379.754 32.914 114.099 30.6195 -1223.23 ENERGY: 663400 6399.9703 12300.4763 5034.5253 260.8058 -113432.8980 1145.1811 2.3273 0.0000 35115.0202 -53174.5916 307.6560 -88289.6119 -52992.5649 308.8035 -12297.1137 -190.7429 457436.9586 -23.2218 -18.7038 SMD 663500 -9.17346 -11.3378 2.1288 0 0 -235.242 PRESSURE: 663500 -11197.8 4.37493 -31.0085 4.37493 -11720.7 52.425 -55.3029 59.4586 -13425.5 GPRESSURE: 663500 804.547 -144.559 170.577 83.7035 786.205 -99.8702 -55.8165 -0.227164 -1212.75 PRESSAVG: 663500 804.697 -102.067 25.865 -102.067 428.615 59.2327 8.75294 65.3784 -1117.2 GPRESSAVG: 663500 796.902 -103.635 29.3844 -107.18 431.467 58.8883 -4.57434 58.0501 -1109.98 ENERGY: 663500 6435.1786 12146.4324 5038.1437 254.7352 -113549.5614 1399.5612 2.7146 0.0000 35124.2345 -53148.5613 307.7367 -88272.7958 -52970.6946 308.5530 -12114.6867 125.9990 458109.4724 38.7042 39.4616 SMD 663600 -9.22762 -11.3918 1.98269 0 0 -225.16 PRESSURE: 663600 -11716.1 -19.8559 -153.55 -19.8559 -12286.5 4.23442 -179.895 10.9476 -13601.7 GPRESSURE: 663600 655.812 -48.7038 -34.5101 -62.9573 -11.2486 125.323 -176.796 -80.8304 -1462.49 PRESSAVG: 663600 673.308 -118.922 91.1136 -118.922 475.282 22.5719 70.9542 28.3269 -1180.49 GPRESSAVG: 663600 682.656 -114.388 80.786 -125.746 466.434 20.4381 73.805 34.1706 -1182.1 ENERGY: 663600 6363.5322 12234.2339 5015.8896 259.5482 -113518.2397 1334.6289 3.0640 0.0000 35167.1236 -53140.2193 308.1125 -88307.3430 -52960.6473 308.9780 -12534.7627 -272.6425 456708.0881 -10.6331 -11.0048 SMD 663700 -9.32209 -11.467 1.88524 0 0 -218.459 PRESSURE: 663700 -12306.8 -230.824 10.4914 -230.824 -11645.8 -101.402 -4.71312 -100.625 -13068.6 GPRESSURE: 663700 162.716 -86.3667 -18.5703 -42.6178 748.237 125.203 -94.1809 42.4921 -1138.79 PRESSAVG: 663700 565.88 -167.47 26.0838 -167.47 523.716 92.2315 4.57504 94.8271 -1170.79 GPRESSAVG: 663700 570.054 -162.715 28.1799 -165.491 518.383 88.8479 2.57199 104.378 -1171.93 ENERGY: 663700 6334.0142 12311.3165 5071.9738 254.9337 -113456.5884 1240.6251 1.7744 0.0000 35173.4170 -53068.5336 308.1676 -88241.9505 -52880.1056 308.5841 -12340.4170 -75.9448 457330.6269 -27.0648 -27.8312 SMD 663800 -9.31959 -11.4325 1.8271 0 0 -214.488 PRESSURE: 663800 -10930.7 -257.913 -146.469 -257.913 -11495.8 -152.184 -163.499 -150.457 -13237 GPRESSURE: 663800 1209.07 -74.1711 -167.213 34.8503 672.672 78.6903 -311.397 34.298 -939.234 PRESSAVG: 663800 724.012 -123.167 -38.6129 -123.167 499.585 55.8181 -51.7466 52.9293 -1232.62 GPRESSAVG: 663800 715.846 -125.096 -35.9092 -119.685 501.093 68.16 -51.1213 50.5237 -1226.67 ENERGY: 663800 6396.3172 12246.4605 5022.3393 238.5998 -113588.1205 1479.6290 1.4272 0.0000 35185.7270 -53017.6205 308.2755 -88203.3476 -52841.3388 308.6414 -11887.8228 314.1705 456718.2831 -3.0071 -3.2420 SMD 663900 -9.49393 -11.3817 1.57386 0 0 -196.963 PRESSURE: 663900 -11859.5 -690.58 6.3372 -690.58 -11069 -104.36 -16.173 -101.971 -13477.7 GPRESSURE: 663900 422.778 -137.6 138.422 -156.314 731.979 -114.659 -110.471 -124.405 -1358.32 PRESSAVG: 663900 724.563 -177.267 -47.8939 -177.267 657.026 30.1416 -67.6423 31.7613 -1309.83 GPRESSAVG: 663900 726.702 -175.622 -37.867 -164.48 649.098 21.7434 -55.7639 28.2223 -1306.55 ENERGY: 663900 6375.4818 12353.0532 5068.3216 241.7889 -113508.0704 1170.6425 1.8440 0.0000 35283.6967 -53013.2416 309.1338 -88296.9382 -52829.7528 309.0484 -12135.3911 -67.8545 456208.5592 23.9195 23.0833 SMD 664000 -9.1681 -11.4712 2.06104 0 0 -230.881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 664000 -11184.1 -278.725 -75.9673 -278.725 -11023.5 73.0822 -87.497 86.4461 -13588.1 GPRESSURE: 664000 991.679 -46.0011 27.1402 38.3623 1041.71 49.6838 -153.189 264.147 -1315.09 PRESSAVG: 664000 670.51 -150.226 10.3253 -150.226 542.686 -16.2528 -5.90963 -7.0133 -1215.72 GPRESSAVG: 664000 666.052 -154.497 0.0973163 -156.857 545.646 -28.5518 -14.7075 0.584676 -1214.58 TIMING: 664000 CPU: 15431.3, 0.0232225/step Wall: 15431.3, 0.0232225/step, 34.4208 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 664000 6375.5928 12297.9200 5087.7969 244.0299 -113641.4160 1337.6914 2.4914 0.0000 35310.3538 -52985.5397 309.3674 -88295.8935 -52803.0904 309.4927 -11931.8884 239.4322 455611.3861 -0.8404 -0.9601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 664000 WRITING COORDINATES TO DCD FILE AT STEP 664000 WRITING COORDINATES TO RESTART FILE AT STEP 664000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 664000 FINISHED WRITING RESTART VELOCITIES SMD 664100 -9.2033 -11.4146 1.95321 0 0 -223.459 PRESSURE: 664100 -11304.6 -255.182 -153.555 -255.182 -11528.6 -413.63 -171.995 -411.17 -13811.3 GPRESSURE: 664100 612.314 38.7641 -111.426 115.707 337.481 -251.23 -49.0718 -461.742 -1417.63 PRESSAVG: 664100 710.574 -197.215 1.54891 -197.215 654.232 -39.7779 -13.286 -33.8196 -1302.74 GPRESSAVG: 664100 717.561 -198.461 1.19342 -206.558 653.776 -37.3617 -18.787 -37.2472 -1308.05 ENERGY: 664100 6336.9515 12342.6940 5071.8769 247.1220 -113528.5804 1165.6518 2.0995 0.0000 35298.4580 -53063.7268 309.2631 -88362.1847 -52877.6240 309.0879 -12214.8520 -155.9449 456349.2457 20.6898 21.0955 SMD 664200 -9.22817 -11.5431 1.97699 0 0 -225.181 PRESSURE: 664200 -11092 10.1346 90.2549 10.1346 -11751.2 -233.114 74.1415 -245.409 -13684.6 GPRESSURE: 664200 866.495 55.0361 141.992 8.91439 170.727 -211.082 76.5643 -195.648 -1185.41 PRESSAVG: 664200 785.912 -119.577 83.5341 -119.577 519.731 12.7556 66.2468 8.95425 -1368.09 GPRESSAVG: 664200 780.552 -121.759 89.724 -114.661 526.893 15.402 66.3084 6.22036 -1360.96 ENERGY: 664200 6332.8671 12345.9886 5139.1825 249.0557 -113842.1084 1361.8230 2.7137 0.0000 35359.6393 -53050.8386 309.7992 -88410.4779 -52863.4219 309.7491 -12175.9289 -49.3966 456406.9621 -20.8140 -17.8388 LDB: ============= START OF LOAD BALANCING ============== 15480.3 LDB: ============== END OF LOAD BALANCING =============== 15480.3 SMD 664300 -9.31132 -11.2967 1.73769 0 0 -208.624 PRESSURE: 664300 -11453.1 -71.7593 159.498 -71.7593 -11098.6 174.375 137.805 171.407 -13247.6 GPRESSURE: 664300 776.778 30.07 161.015 33.4854 862.241 95.1764 86.1856 161.069 -977.467 PRESSAVG: 664300 709.851 -89.6857 88.0107 -89.6857 572.707 92.2679 66.551 86.9416 -1351.06 GPRESSAVG: 664300 719.057 -81.7441 88.933 -91.1471 578.466 95.848 66.7366 85.7689 -1346.85 ENERGY: 664300 6344.5584 12315.4923 5035.8772 248.2875 -113411.6480 1263.2772 3.2896 0.0000 35156.5929 -53044.2728 308.0202 -88200.8657 -52858.3391 310.3714 -11933.0908 220.5176 456695.7302 -22.8356 -16.4410 LDB: ============= START OF LOAD BALANCING ============== 15482.6 LDB: TIME 15482.6 LOAD: AVG 1.52934 MAX 1.58492 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24691 LDB: TIME 15482.6 LOAD: AVG 1.52934 MAX 1.58492 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24691 LDB: ============== END OF LOAD BALANCING =============== 15482.6 SMD 664400 -8.99209 -11.238 1.82878 0 0 -215.022 PRESSURE: 664400 -12207.1 -25.8167 -220.782 -25.8167 -12920.1 267.454 -241.145 263.891 -13647.9 GPRESSURE: 664400 306.639 237.422 -190.407 49.0886 -227.154 144.243 -223.624 145.185 -1690.39 PRESSAVG: 664400 731.613 -21.2447 119.046 -21.2447 453.194 55.0641 98.7256 50.5973 -1299.63 GPRESSAVG: 664400 737.305 -30.3189 111.59 -23.165 448.492 58.7864 100.687 54.059 -1304 ENERGY: 664400 6360.3925 12274.9238 5076.6497 242.0729 -113358.7724 1142.5660 2.5355 0.0000 35240.7336 -53018.8985 308.7574 -88259.6321 -52831.3282 308.7634 -12925.0357 -536.9678 457848.5651 -38.2750 -39.4009 SMD 664500 -9.23424 -11.3037 1.76004 0 0 -210.316 PRESSURE: 664500 -11503.6 -27.3664 482.438 -27.3664 -11867.7 174.102 449.367 171 -13259.4 GPRESSURE: 664500 1004.51 -44.8008 283.307 125.44 689.611 -40.9651 341.611 -29.156 -1009.79 PRESSAVG: 664500 747.668 -110.874 100.675 -110.874 553.313 127.784 69.1391 127.04 -1239.71 GPRESSAVG: 664500 729.115 -108.484 106.771 -111.864 555.676 127.167 78.2537 120.806 -1244.7 ENERGY: 664500 6280.2660 12309.6571 5077.7507 256.1855 -113631.4783 1409.7715 4.1065 0.0000 35184.5188 -53109.2223 308.2649 -88293.7410 -52919.3540 309.1755 -12210.2585 228.1095 456337.7611 20.4234 13.3635 SMD 664600 -9.08277 -11.2383 1.43701 0 0 -187.941 PRESSURE: 664600 -11183.6 -234.399 220.019 -234.399 -11446.1 402.215 186.736 407.825 -13229.7 GPRESSURE: 664600 1091.9 -202.839 339.364 -170.322 864.514 356.544 159.131 362.912 -958.747 PRESSAVG: 664600 656.957 -103.447 82.9592 -103.447 426.465 130.523 57.1278 125.842 -1172.09 GPRESSAVG: 664600 660.114 -93.6114 87.5225 -88.5167 428.207 131.153 60.8693 133.641 -1177.78 ENERGY: 664600 6288.6290 12219.8775 5127.2621 248.0161 -113597.5900 1350.5694 3.7625 0.0000 35236.8032 -53122.6702 308.7230 -88359.4734 -52934.4804 308.6751 -11953.1461 332.5549 456318.9509 -29.5566 -29.8185 SMD 664700 -9.22582 -11.2452 1.20111 0 0 -171.621 PRESSURE: 664700 -12255.9 30.5328 227.531 30.5328 -11508.4 20.5653 188.298 28.0228 -13418.4 GPRESSURE: 664700 291.665 210.953 229.977 -15.346 496.575 160.622 80.5303 -45.5136 -1147.61 PRESSAVG: 664700 676.588 -26.8093 1.03908 -26.8093 463.694 124.322 -32.5133 133.733 -1182.01 GPRESSAVG: 664700 679.648 -37.123 -5.5969 -40.6497 451.573 113.023 -48.3488 143.305 -1178.57 ENERGY: 664700 6403.8626 12202.6141 5099.1832 244.0433 -113589.5656 1255.5823 4.8633 0.0000 35350.0534 -53029.3634 309.7152 -88379.4169 -52843.9207 308.9717 -12394.2469 -119.7889 456440.7745 -13.9093 -15.7844 SMD 664800 -8.87957 -11.2309 1.54008 0 0 -195.242 PRESSURE: 664800 -11744.8 75.5609 -14.6339 75.5609 -11426.9 -154.862 -38.1949 -150.149 -13282.4 GPRESSURE: 664800 821.931 128.143 16.5952 249.942 528.401 64.847 17.3226 -82.0316 -1283.87 PRESSAVG: 664800 744.716 -87.4436 23.8027 -87.4436 487.78 18.6317 -10.194 25.5475 -1151.99 GPRESSAVG: 664800 742.187 -80.7079 22.3972 -84.0396 492.19 30.8862 -9.65116 9.65009 -1161.16 ENERGY: 664800 6320.5917 12326.4700 5070.9278 248.9506 -113628.5020 1256.7262 3.9660 0.0000 35300.1842 -53100.6854 309.2783 -88400.8696 -52917.0823 309.6163 -12151.3727 22.1546 456629.5667 26.8346 24.4073 SMD 664900 -9.31359 -11.5272 1.09092 0 0 -164.104 PRESSURE: 664900 -11928.2 -55.2682 -122.075 -55.2682 -11525.6 -220.833 -162.656 -216.056 -13413.6 GPRESSURE: 664900 321.785 -47.7075 -92.7765 7.51003 559.905 24.9171 -49.0129 -111.482 -1430.9 PRESSAVG: 664900 748.807 27.8891 116.294 27.8891 501.579 31.8598 77.4745 39.7464 -1180 GPRESSAVG: 664900 745.904 17.4916 115.373 29.6294 507.125 29.9145 79.087 36.299 -1174.75 ENERGY: 664900 6327.5223 12153.0764 5088.9373 251.5597 -113561.9942 1258.7090 6.0317 0.0000 35396.0264 -53080.1315 310.1180 -88476.1578 -52896.3864 309.8057 -12289.1722 -183.0704 457210.5933 23.4606 26.0946 SMD 665000 -9.23113 -11.0605 1.60361 0 0 -199.795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 665000 -11472.2 27.5734 -331.392 27.5734 -11133.3 216.897 -382.065 213.579 -12921.8 GPRESSURE: 665000 712.709 -52.3172 -73.2517 28.9746 932.513 189.598 -244.653 67.2981 -607.786 PRESSAVG: 665000 673.558 7.49317 -36.1195 7.49317 488.49 -3.34083 -80.3514 -3.08792 -1170.29 GPRESSAVG: 665000 678.502 19.4167 -35.3457 6.02462 484.399 -7.54819 -69.8206 -7.45982 -1163.91 TIMING: 665000 CPU: 15454.4, 0.0231286/step Wall: 15454.4, 0.0231286/step, 34.2754 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 665000 6348.0965 12210.7705 5085.5036 255.7192 -113591.9376 1149.8246 7.9781 0.0000 35478.4807 -53055.5644 310.8404 -88534.0451 -52865.5677 308.6976 -11842.4304 345.8121 456047.0111 -2.7478 -0.3356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 665000 WRITING COORDINATES TO DCD FILE AT STEP 665000 WRITING COORDINATES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART VELOCITIES SMD 665100 -9.35569 -11.2581 1.50645 0 0 -193.113 PRESSURE: 665100 -11723.6 59.5712 81.6084 59.5712 -11657.9 -183.543 34.4512 -179.421 -13481.1 GPRESSURE: 665100 219.753 -106.272 36.9686 67.1212 269.455 11.745 -68.9703 -52.774 -1676.14 PRESSAVG: 665100 620.875 -55.4978 -61.0484 -55.4978 475.306 -12.7622 -110.138 -14.3101 -1187.25 GPRESSAVG: 665100 617.854 -64.4249 -68.6445 -59.1895 468.887 -15.3919 -107.163 -9.62261 -1184.66 ENERGY: 665100 6435.4152 12338.7609 5145.2778 242.7936 -113122.1460 985.0969 6.8998 0.0000 35036.0740 -52931.8277 306.9643 -87967.9017 -52741.9984 309.0523 -12287.5050 -395.6435 457681.9782 -30.3562 -32.6381 SMD 665200 -9.20357 -11.4157 1.60793 0 0 -200.234 PRESSURE: 665200 -11614.1 -78.8356 -167.321 -78.8356 -11757.7 21.3594 -206.941 15.8996 -13395.5 GPRESSURE: 665200 481.021 -92.2336 -21.5383 -56.0141 243.952 63.3946 -163.053 -100.852 -1411.71 PRESSAVG: 665200 678.136 -66.8501 0.599905 -66.8501 469.705 -42.9517 -42.8239 -44.2993 -1079.81 GPRESSAVG: 665200 675.463 -73.9769 -1.95106 -54.6259 481.178 -43.5762 -50.5672 -37.5798 -1085.72 ENERGY: 665200 6478.8105 12228.1342 5094.5449 243.5270 -113595.5695 1303.1704 5.5246 0.0000 35291.7689 -52950.0890 309.2045 -88241.8579 -52760.9064 309.3287 -12255.7641 -228.9111 456767.9399 22.6773 23.6388 SMD 665300 -9.33728 -11.5175 1.91426 0 0 -221.586 PRESSURE: 665300 -11308.1 68.8635 -17.4587 68.8635 -11706.3 314.313 -53.0257 312.29 -13346 GPRESSURE: 665300 930.266 76.9619 -123.958 62.1605 401.018 92.4614 -69.5673 108.188 -1066.16 PRESSAVG: 665300 674.463 -31.2381 -62.4791 -31.2381 445.91 -82.5908 -102.587 -84.2815 -1233.84 GPRESSAVG: 665300 685.696 -26.8306 -54.1311 -43.5317 451.632 -76.9139 -111.046 -98.6496 -1232.15 ENERGY: 665300 6388.9625 12304.4215 5080.7131 241.0314 -113668.9626 1372.9307 3.8077 0.0000 35310.1756 -52966.9201 309.3658 -88277.0957 -52781.7627 309.7215 -12120.1424 88.3737 455819.1518 -37.8224 -31.6079 SMD 665400 -9.00781 -11.1911 1.68338 0 0 -205.615 PRESSURE: 665400 -11375.6 250.014 319.494 250.014 -10967.9 98.0931 277.597 95.2145 -12810.6 GPRESSURE: 665400 992.797 15.5481 138.191 134.998 729.768 -78.5262 163.103 96.946 -697.08 PRESSAVG: 665400 705.593 -36.1109 84.1663 -36.1109 482.768 -10.65 49.3577 -16.6434 -1213.04 GPRESSAVG: 665400 703.886 -33.1007 83.2301 -30.3522 468.963 -17.029 46.871 -15.4429 -1205.65 ENERGY: 665400 6387.7922 12245.0872 5082.1379 239.0448 -113417.2737 1375.9502 4.4966 0.0000 35112.0536 -52970.7111 307.6300 -88082.7648 -52785.2990 309.4815 -11718.0262 341.8281 456997.2792 -8.2276 -10.9346 SMD 665500 -8.99979 -11.2382 1.75531 0 0 -210.682 PRESSURE: 665500 -12014.8 -252.553 38.2771 -252.553 -11981.5 188.182 2.2116 175.86 -12836.9 GPRESSURE: 665500 612.149 -350.536 -100.323 -106.465 472.409 243.078 135.215 259.285 -739.928 PRESSAVG: 665500 683.026 -104.403 19.9107 -104.403 541.531 -46.47 -19.1241 -54.9442 -1201.13 GPRESSAVG: 665500 683.079 -105.384 12.4741 -102.212 555.321 -43.2328 -9.52521 -46.5571 -1210.64 ENERGY: 665500 6413.0830 12312.4202 5093.1586 234.1693 -113595.3032 1356.4879 3.9499 0.0000 35188.6220 -52993.4122 308.3008 -88182.0342 -52805.6852 309.1011 -12277.7203 114.8764 456352.5912 7.8106 9.2525 SMD 665600 -9.57955 -11.5833 1.73393 0 0 -209.266 PRESSURE: 665600 -11570.8 25.5176 173.619 25.5176 -11729.9 263.234 143.118 266.019 -13779.4 GPRESSURE: 665600 712.568 37.8866 -12.0296 -148.518 491.732 410.467 -14.5522 279.49 -1484.07 PRESSAVG: 665600 799.843 -26.7901 140.382 -26.7901 601.811 -10.115 104.965 -13.5508 -1306.72 GPRESSAVG: 665600 790.403 -27.4015 140.739 -28.0233 599.346 -0.710075 103.385 -11.6936 -1309.36 ENERGY: 665600 6399.2133 12232.2691 5068.8303 245.8987 -113237.8323 1194.9078 2.3739 0.0000 35164.5894 -52929.7499 308.0903 -88094.3393 -52743.8516 308.9621 -12360.0085 -93.2556 456546.5675 31.6440 26.7979 SMD 665700 -9.19604 -11.4289 1.68905 0 0 -206.217 PRESSURE: 665700 -11566.3 144.072 102.308 144.072 -11431.6 -98.4101 75.7762 -99.53 -13328.3 GPRESSURE: 665700 624.397 72.1213 82.8475 -19.4372 716.562 23.3152 -78.5328 118.596 -1090.66 PRESSAVG: 665700 703.328 128.685 96.1555 128.685 700.43 -6.41497 66.299 -5.58184 -1376.14 GPRESSAVG: 665700 703.623 116.898 95.9249 132.855 685.773 -17.6914 73.2411 -10.1581 -1357.94 ENERGY: 665700 6360.7583 12283.3715 5023.2568 269.2534 -113577.8780 1367.6579 2.6222 0.0000 35297.4736 -52973.4845 309.2545 -88270.9581 -52785.6384 309.6072 -12108.7545 83.4322 456607.9046 9.2072 10.4861 SMD 665800 -9.11125 -11.1939 1.45879 0 0 -190.289 PRESSURE: 665800 -11575.4 -110.419 20.6698 -110.419 -12003.3 38.514 -4.82025 40.0946 -13664.7 GPRESSURE: 665800 424.463 -107.755 -12.2094 74.2236 246.306 164.342 164.006 225.196 -1638.79 PRESSAVG: 665800 614.078 -31.626 137.84 -31.626 611.63 11.1237 112.567 8.76324 -1277.79 GPRESSAVG: 665800 625.143 -22.318 141.642 -34.6654 620.986 6.28891 105.575 14.0379 -1292.27 ENERGY: 665800 6408.7473 12216.1824 5085.3841 241.5628 -113672.7926 1323.1946 1.9053 0.0000 35386.3574 -53009.4587 310.0333 -88395.8160 -52822.4072 309.7986 -12414.4295 -322.6735 456690.5583 -17.3594 -15.3811 SMD 665900 -9.26002 -11.316 1.66863 0 0 -204.937 PRESSURE: 665900 -11216.8 -443.663 -138.313 -443.663 -11257.6 290.769 -165.329 304.493 -13324.1 GPRESSURE: 665900 996.681 -155.019 176.307 -154.401 705.557 380.749 -191.859 191.06 -1234.43 PRESSAVG: 665900 732.7 -40.8247 60.4673 -40.8247 632.126 142.249 34.1884 150.649 -1321.24 GPRESSAVG: 665900 726.264 -40.2636 69.1538 -49.0701 631.201 153.75 46.0342 145.333 -1317.78 ENERGY: 665900 6336.3867 12180.2509 5100.3379 250.3054 -113769.5667 1448.4684 2.0845 0.0000 35458.0255 -52993.7074 310.6612 -88451.7329 -52801.5788 309.9953 -11932.8499 155.9357 455807.8907 14.5292 13.2298 SMD 666000 -8.91327 -11.1128 1.74188 0 0 -210.096 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 666000 -12392.7 -195.026 100.959 -195.026 -11730 -353.219 76.7426 -339.227 -13518.8 GPRESSURE: 666000 -86.3922 -83.5523 101.282 -24.5828 215.816 -177.715 73.2878 -115.595 -1394.98 PRESSAVG: 666000 712.671 -143.014 103.104 -143.014 614.318 35.5266 76.681 49.6613 -1354.91 GPRESSAVG: 666000 708.339 -147.585 91.4711 -135.054 619.122 34.9464 64.0402 52.6594 -1356.01 TIMING: 666000 CPU: 15477.6, 0.023203/step Wall: 15477.6, 0.023203/step, 34.3791 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 666000 6467.4026 12249.8267 5110.4772 268.6787 -113116.5363 1108.7361 2.7344 0.0000 34918.7055 -52989.9751 305.9360 -87908.6806 -52803.2926 309.1386 -12547.1473 -421.8512 456222.9769 -9.3068 -9.5166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 666000 WRITING COORDINATES TO DCD FILE AT STEP 666000 WRITING COORDINATES TO RESTART FILE AT STEP 666000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 666000 FINISHED WRITING RESTART VELOCITIES SMD 666100 -9.08311 -11.1991 1.7848 0 0 -213.148 PRESSURE: 666100 -11398.4 74.7821 -121.794 74.7821 -11290 -135.788 -137.57 -128.123 -13407.2 GPRESSURE: 666100 845.506 21.493 71.5367 -146.551 585.705 138.616 73.9691 -47.3766 -1096 PRESSAVG: 666100 615.926 -104.687 28.5637 -104.687 549.66 90.9678 9.21327 103.153 -1211.63 GPRESSAVG: 666100 622.132 -98.2909 32.3598 -108.767 543.793 89.2024 12.9019 98.489 -1208.53 ENERGY: 666100 6386.9906 12273.7045 5036.4102 224.4387 -113231.7631 1230.2904 1.4311 0.0000 35146.8189 -52931.6788 307.9346 -88078.4977 -52745.8303 308.4054 -12031.8341 111.7376 455928.9661 -15.3472 -14.2007 SMD 666200 -8.86725 -11.0635 1.80412 0 0 -214.559 PRESSURE: 666200 -11320.5 -343.069 -103.538 -343.069 -11647.9 -142.01 -125.923 -128.494 -13562.3 GPRESSURE: 666200 1024.37 -509.389 11.8707 -390.508 556.183 17.044 83.5674 183.425 -1139.73 PRESSAVG: 666200 706.1 -171.193 75.5532 -171.193 690.295 35.5571 58.7201 45.6934 -1383.68 GPRESSAVG: 666200 704.733 -166.087 75.5414 -164.859 697.809 29.7005 63.0897 39.8508 -1393.22 ENERGY: 666200 6342.7799 12374.0225 5032.0932 239.6666 -113811.3450 1449.7614 1.8952 0.0000 35373.8392 -52997.2869 309.9236 -88371.1261 -52814.9137 309.7163 -12176.9035 146.9412 454377.8436 4.2390 3.1082 SMD 666300 -8.73351 -10.9503 1.58107 0 0 -199.132 PRESSURE: 666300 -11564.3 1.65407 29.4648 1.65407 -11806.1 -66.9648 16.0166 -55.2208 -14314.2 GPRESSURE: 666300 707.634 152.121 4.72247 -55.1558 247.283 -99.8679 121.243 -235.08 -1955.72 PRESSAVG: 666300 750.324 -43.4245 11.2644 -43.4245 710.121 -10.1997 -6.80775 -0.260314 -1384.29 GPRESSAVG: 666300 747.454 -51.0367 10.9513 -41.1401 707.711 -0.959299 -19.3648 -0.624402 -1379.86 ENERGY: 666300 6372.8158 12275.9479 5051.4525 235.1412 -113365.4245 1053.8652 1.1123 0.0000 35337.2517 -53037.8378 309.6030 -88375.0896 -52841.9209 310.1324 -12561.5271 -333.6003 455822.1002 25.3832 25.1006 SMD 666400 -9.33416 -11.1762 1.76489 0 0 -211.973 PRESSURE: 666400 -11429.4 -220.915 352.956 -220.915 -11305.7 144.364 336.12 155.681 -13025.2 GPRESSURE: 666400 973.4 118.351 189.245 -135.08 738.112 56.9676 325.361 131.57 -890.041 PRESSAVG: 666400 763.729 24.29 39.7579 24.29 581.093 -21.7894 24.5523 -10.7863 -1319.05 GPRESSAVG: 666400 760.658 21.2292 33.3781 20.4189 584.481 -29.2211 35.489 9.30112 -1313.87 ENERGY: 666400 6417.5873 12319.2729 5070.9149 260.0161 -113699.1051 1367.0279 1.0291 0.0000 35266.0921 -52997.1648 308.9796 -88263.2569 -52810.2562 309.4571 -11920.0652 273.8238 454500.5816 8.5912 10.4245 SMD 666500 -9.4717 -11.1785 1.69335 0 0 -207.072 PRESSURE: 666500 -11608.6 -88.0446 30.151 -88.0446 -11520.3 110.124 9.62787 124.486 -14053.9 GPRESSURE: 666500 698.031 76.977 -131 95.8663 412.232 15.7038 -37.4968 -30.142 -1677.52 PRESSAVG: 666500 825.261 17.8038 98.998 17.8038 660.501 1.51725 80.6373 14.473 -1443.38 GPRESSAVG: 666500 832.32 29.9199 100.931 9.74523 654.111 4.82821 75.549 -5.81486 -1440.81 ENERGY: 666500 6441.6297 12156.2071 5069.8920 233.1642 -113644.4447 1230.3648 1.2259 0.0000 35465.1100 -53046.8508 310.7232 -88511.9608 -52860.2839 309.8078 -12394.2474 -189.0872 455069.7247 14.1280 15.2069 SMD 666600 -9.59932 -10.9718 1.96144 0 0 -225.768 PRESSURE: 666600 -10457.6 -116.745 -153.375 -116.745 -10647.4 -109.887 -180.207 -101.916 -13046 GPRESSURE: 666600 1456.2 -111.882 -152.027 -27.382 1206.95 -37.2313 -263.211 158.287 -591.101 PRESSAVG: 666600 711.883 36.7913 126.198 36.7913 573.533 -86.2795 102.504 -76.3765 -1340.66 GPRESSAVG: 666600 706.147 25.1322 132.933 41.5569 580.657 -92.8728 107.187 -59.1477 -1341.2 ENERGY: 666600 6386.6030 12245.8607 5081.0177 241.5703 -113631.0382 1440.0444 1.7008 0.0000 35188.1277 -53046.1135 308.2965 -88234.2412 -52861.9591 309.4120 -11383.6771 690.6828 455108.4364 -18.4157 -18.1308 SMD 666700 -9.68726 -11.0815 1.63816 0 0 -203.376 PRESSURE: 666700 -11553.1 -52.4744 263.739 -52.4744 -11802 -67.3847 248.169 -68.0543 -14071.6 GPRESSURE: 666700 614.581 -32.4449 125.681 91.0617 384.604 -33.9271 24.0738 -13.0519 -1506.05 PRESSAVG: 666700 711 -49.5067 20.7143 -49.5067 697.716 -38.1656 0.685034 -34.2016 -1415.39 GPRESSAVG: 666700 716.379 -55.1676 10.2237 -50.5319 701.633 -30.1323 4.32821 -45.3861 -1419.31 ENERGY: 666700 6483.5349 12264.3779 5030.2568 240.2965 -113638.1681 1320.3612 0.8904 0.0000 35309.7706 -52988.6798 309.3622 -88298.4503 -52803.2555 310.0339 -12475.5770 -168.9558 454664.1717 -2.2250 -0.4318 SMD 666800 -9.64881 -11.078 2.34402 0 0 -252.488 PRESSURE: 666800 -12097.9 165.416 -156.867 165.416 -12274.1 -83.9418 -177.099 -75.035 -14140 GPRESSURE: 666800 427.353 3.1082 -182.725 -39.3669 468.081 -103.945 -255.019 -5.01712 -1755.88 PRESSAVG: 666800 732.223 -32.4069 -11.4103 -32.4069 664.818 -57.0644 -29.6888 -55.1098 -1422.39 GPRESSAVG: 666800 741.48 -24.1318 -4.47047 -37.2524 658.705 -66.4566 -39.8157 -50.4024 -1418.89 ENERGY: 666800 6501.1965 12368.9129 5018.1059 254.6628 -113796.4851 1268.2970 1.3601 0.0000 35287.1858 -53096.7641 309.1644 -88383.9499 -52909.5634 310.8245 -12837.3305 -286.8164 455497.2782 -8.4485 -6.2345 SMD 666900 -9.35643 -11.4494 1.82811 0 0 -216.713 PRESSURE: 666900 -11241.5 56.736 -338.66 56.736 -11119.2 -146.73 -359.211 -146.925 -13001.8 GPRESSURE: 666900 1027.01 -126.394 -137.975 -30.5565 1052.15 -8.49878 -442.323 178.334 -751.547 PRESSAVG: 666900 693.195 -109.067 -9.92964 -109.067 691.842 16.4313 -30.8326 20.5413 -1317.68 GPRESSAVG: 666900 684.328 -117.169 -12.0504 -106.632 689.584 26.2144 -17.5298 19.3965 -1322.47 ENERGY: 666900 6357.3650 12247.7892 5056.3753 257.0490 -113584.2143 1298.8164 1.6570 0.0000 35240.5192 -53124.6431 308.7555 -88365.1623 -52944.8411 309.9830 -11787.5060 442.5397 455134.0682 22.4529 17.1491 SMD 667000 -9.31053 -11.2975 1.88141 0 0 -220.485 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 667000 -11992.8 -3.35998 -184.824 -3.35998 -11960.5 155.53 -205.769 162.16 -14707.3 GPRESSURE: 667000 125.824 -140.167 -139.721 -314.976 145.612 197.72 -144.76 365.51 -2243.88 PRESSAVG: 667000 730.6 -48.5592 5.88457 -48.5592 565.263 12.1672 -11.6815 13.8408 -1371.48 GPRESSAVG: 667000 734.245 -31.4585 -5.0665 -51.6761 569.986 7.59568 -21.768 24.3728 -1375.95 TIMING: 667000 CPU: 15500.7, 0.0230626/step Wall: 15500.7, 0.0230626/step, 34.1647 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 667000 6481.3865 12314.6309 5001.3726 251.9426 -113502.5727 1089.9723 1.9313 0.0000 35273.8616 -53087.4750 309.0476 -88361.3365 -52902.9136 309.9582 -12886.8772 -657.4818 455073.5252 -25.2056 -23.9060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 667000 WRITING COORDINATES TO DCD FILE AT STEP 667000 WRITING COORDINATES TO RESTART FILE AT STEP 667000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 667000 FINISHED WRITING RESTART VELOCITIES SMD 667100 -9.31285 -11.3546 2.5158 0 0 -264.631 PRESSURE: 667100 -11178 132.199 -194.195 132.199 -11957.3 -11.8586 -235.4 -13.1617 -13691.6 GPRESSURE: 667100 1104.92 -122.623 -92.1483 -181.956 669.507 54.9786 -160.129 -26.1281 -1155.67 PRESSAVG: 667100 780.714 -113.279 -145.62 -113.279 641.013 25.3412 -177.99 27.7975 -1358.6 GPRESSAVG: 667100 776.415 -114.878 -148.243 -117.1 647.438 27.5325 -164.366 10.5673 -1355.78 ENERGY: 667100 6416.4942 12162.9832 4984.6055 247.9335 -113589.7340 1119.8329 4.2540 0.0000 35472.9722 -53180.6585 310.7921 -88653.6307 -52990.0732 309.8225 -12275.6289 206.2513 453965.2214 21.0435 22.6916 SMD 667200 -8.9169 -10.9015 2.72478 0 0 -279.221 PRESSURE: 667200 -11499.9 271.51 -198.575 271.51 -11637 -320.806 -223.52 -324.722 -13682.6 GPRESSURE: 667200 725.172 148.03 -46.1807 88.4096 747.135 -13.5678 -52.8775 -225.987 -1346.87 PRESSAVG: 667200 718.84 -29.6878 -43.8095 -29.6878 633.942 -96.5102 -74.6663 -100.07 -1402.79 GPRESSAVG: 667200 719.412 -34.8453 -31.2717 -16.0657 629.139 -101.183 -81.3851 -88.6936 -1403.64 ENERGY: 667200 6456.0780 12242.7359 4990.0002 256.5612 -113788.6377 1360.3437 2.2758 0.0000 35337.4414 -53143.2015 309.6047 -88480.6429 -52961.1464 309.7387 -12273.1711 41.8135 453989.9238 -16.6699 -18.3629 SMD 667300 -9.284 -11.316 2.53729 0 0 -266.263 PRESSURE: 667300 -11679.2 -109.495 328.368 -109.495 -12145.2 -575.816 309.9 -579.044 -13527.4 GPRESSURE: 667300 631.785 -21.9027 213.62 -6.45722 407.988 -90.1327 -43.7796 -164.897 -1404.62 PRESSAVG: 667300 642.103 -28.7753 78.0087 -28.7753 524.353 -123.494 61.0726 -130.487 -1309.77 GPRESSAVG: 667300 646.582 -30.0921 76.126 -27.7014 518.515 -119.167 53.6353 -128.8 -1312.59 ENERGY: 667300 6521.9670 12198.9772 4997.3740 230.3729 -113663.9280 1093.9666 0.9265 0.0000 35395.4835 -53224.8604 310.1132 -88620.3438 -53036.9345 309.4174 -12450.6025 -121.6165 453189.3364 -47.7708 -49.1630 SMD 667400 -10.0464 -10.8267 1.68858 0 0 -207.366 PRESSURE: 667400 -11340.9 -330.297 62.8054 -330.297 -11315.7 -456.632 38.4352 -460.875 -13345.7 GPRESSURE: 667400 734.479 -244.827 146.183 -243.29 756.222 -68.0258 60.2125 -207.432 -1027.18 PRESSAVG: 667400 660.357 -19.8832 105.456 -19.8832 695.849 -99.1089 82.9114 -101.23 -1258.83 GPRESSAVG: 667400 665.13 -12.0448 114.576 -22.6903 696.592 -95.2385 81.45 -110.38 -1261.8 ENERGY: 667400 6335.9577 12361.1888 5022.6868 249.3546 -113607.5724 1230.9659 1.5520 0.0000 35104.5726 -53301.2940 307.5644 -88405.8666 -53116.3642 309.6306 -12000.7831 154.5069 453165.1025 32.4573 33.3086 SMD 667500 -9.24751 -11.1436 2.06323 0 0 -233.465 PRESSURE: 667500 -11629.5 -212.292 314.911 -212.292 -11486.2 -427.943 283.525 -437.062 -13875.3 GPRESSURE: 667500 503.036 -196.412 229.361 -101.701 450.905 -329.986 289.715 -177.753 -1666.43 PRESSAVG: 667500 703.458 -61.9003 145.204 -61.9003 713.911 -158.432 115.51 -166.578 -1416.06 GPRESSAVG: 667500 694.749 -62.6073 138.046 -59.6266 716.883 -160.422 110.033 -174.888 -1411.99 ENERGY: 667500 6434.1935 12301.7784 5013.4606 261.2790 -113303.1240 935.6867 2.5928 0.0000 35120.7703 -53233.3626 307.7063 -88354.1329 -53047.1789 308.6499 -12330.3018 -237.4953 454827.9471 0.4357 -0.1208 SMD 667600 -9.16175 -11.0657 2.48913 0 0 -263.126 PRESSURE: 667600 -11252.3 9.32829 316.194 9.32829 -11078.8 -234.215 276.422 -244.221 -13194.8 GPRESSURE: 667600 1144.47 -19.0519 443.306 70.4432 1011.56 -20.5646 275.938 159.161 -788.671 PRESSAVG: 667600 574.118 -85.5462 164.954 -85.5462 683.155 -81.2219 131.507 -91.0409 -1274.42 GPRESSAVG: 667600 579.215 -93.7048 158.061 -88.107 678.866 -86.9925 130.768 -80.9685 -1270.11 ENERGY: 667600 6402.8264 12183.5436 5025.1959 248.7740 -113596.5623 1347.4481 4.6309 0.0000 35106.2410 -53277.9023 307.5790 -88384.1433 -53089.4093 308.6162 -11841.9777 455.7879 453271.9895 -5.7142 -4.0091 SMD 667700 -9.58644 -11.0052 1.89736 0 0 -222.08 PRESSURE: 667700 -11061.7 -322.317 124.45 -322.317 -11312.6 -711.583 83.5845 -707.327 -13239.7 GPRESSURE: 667700 1155.77 -233.101 33.5546 -288.327 929.684 -268.92 166.899 -376.443 -713.761 PRESSAVG: 667700 671.258 -49.1063 110.193 -49.1063 747.194 -51.667 69.974 -55.7501 -1403.76 GPRESSAVG: 667700 676.135 -45.9884 114.392 -49.8458 748.176 -47.8791 80.4597 -48.9811 -1404.25 ENERGY: 667700 6392.1294 12339.3269 5003.7455 248.5598 -113971.0071 1396.1098 4.7891 0.0000 35309.6080 -53276.7387 309.3608 -88586.3467 -53092.4865 308.7615 -11871.3272 457.2303 453290.9137 4.8990 6.6862 SMD 667800 -9.45316 -11.1707 1.95452 0 0 -226.121 PRESSURE: 667800 -11934.2 -164.147 247.457 -164.147 -11694 -158.998 221.004 -148.386 -13555.4 GPRESSURE: 667800 415.508 -144.921 104.31 -9.11464 662.622 -108.286 105.268 -63.0742 -1020.06 PRESSAVG: 667800 697.358 -101.172 150.513 -101.172 583.683 -122.668 115.969 -118.563 -1340.86 GPRESSAVG: 667800 685.425 -109.974 149.616 -92.2734 584.588 -121.669 116.922 -127.081 -1342.37 ENERGY: 667800 6487.0121 12216.5775 5046.5075 246.8967 -113821.9137 1348.5097 3.0219 0.0000 35217.0836 -53256.3047 308.5502 -88473.3884 -53065.1509 308.9904 -12394.5503 19.3580 454707.0513 -19.9403 -24.1175 SMD 667900 -9.23138 -10.8112 2.06283 0 0 -233.716 PRESSURE: 667900 -11630.5 -134.943 243.657 -134.943 -12115.6 -278.749 221.736 -261.807 -13825.2 GPRESSURE: 667900 705.462 192.538 238.925 6.63095 398.901 -208.267 67.9082 -51.7682 -1438.96 PRESSAVG: 667900 652.136 -60.4101 250.872 -60.4101 689.348 -84.3152 225.974 -71.0645 -1358.87 GPRESSAVG: 667900 656.874 -45.457 253.808 -65.5719 693.637 -93.2439 228.866 -67.2681 -1363.98 ENERGY: 667900 6385.3028 12397.1338 5033.0558 253.0771 -113775.9606 1308.0676 3.0092 0.0000 35245.3711 -53150.9432 308.7980 -88396.3143 -52965.2618 309.1402 -12523.7904 -111.5310 455050.4667 -5.7955 -4.4884 SMD 668000 -9.11691 -10.9802 1.99403 0 0 -229.005 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 668000 -11632.8 -164.774 455.079 -164.774 -12070.8 -117.757 429.8 -104.913 -13785.4 GPRESSURE: 668000 438.632 -164.818 381.775 -70.2541 165.146 -187.575 206.009 -84.6967 -1849.04 PRESSAVG: 668000 667.487 73.5528 190.366 73.5528 665.669 -102.767 162.642 -84.0909 -1358.25 GPRESSAVG: 668000 659.041 59.8838 189.166 62.372 656.005 -92.0643 152.729 -80.7049 -1357.57 TIMING: 668000 CPU: 15523.8, 0.023148/step Wall: 15523.8, 0.023148/step, 34.2848 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 668000 6437.5964 12356.0676 5027.1807 259.5621 -113681.3937 1213.6588 2.6912 0.0000 35290.2442 -53094.3928 309.1912 -88384.6370 -52910.9056 309.8232 -12496.3373 -415.0888 455198.3827 -8.3639 -14.1750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 668000 WRITING COORDINATES TO DCD FILE AT STEP 668000 WRITING COORDINATES TO RESTART FILE AT STEP 668000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 668000 FINISHED WRITING RESTART VELOCITIES SMD 668100 -9.20215 -11.1088 1.87976 0 0 -221.135 PRESSURE: 668100 -11515.8 276.741 221.814 276.741 -11314.9 171.548 193.59 172.859 -13038.5 GPRESSURE: 668100 702.905 231.67 225.312 338.793 833.416 66.9364 0.79428 155.906 -968.27 PRESSAVG: 668100 637.431 20.4625 258.93 20.4625 705.179 44.6167 237.85 51.8109 -1405.15 GPRESSAVG: 668100 644.185 17.0062 261.546 24.4884 716.475 44.8329 238.254 45.9248 -1409.21 ENERGY: 668100 6465.3531 12169.4941 5045.3063 273.8745 -113954.8546 1502.3425 3.5207 0.0000 35296.4605 -53198.5028 309.2456 -88494.9633 -53015.5767 309.2152 -11956.3852 189.3501 453889.4696 -20.8477 -16.1819 SMD 668200 -9.5546 -11.3374 2.06774 0 0 -234.265 PRESSURE: 668200 -11522.1 -295.899 16.0072 -295.899 -11209.3 34.9346 -21.6977 31.4541 -12760.3 GPRESSURE: 668200 846.776 -198.124 47.7851 -381.713 759.331 -53.0098 12.4283 64.2885 -593.516 PRESSAVG: 668200 752.473 73.3244 201.389 73.3244 642.66 -119.273 169.722 -120.755 -1336.99 GPRESSAVG: 668200 757.833 75.6337 199.495 80.8119 631.903 -127.978 178.691 -122.851 -1323.07 ENERGY: 668200 6389.7163 12213.0572 5006.8910 257.7652 -113907.0994 1502.2533 3.9691 0.0000 35365.6631 -53167.7841 309.8519 -88533.4473 -52978.6494 309.8332 -11830.5579 337.5305 453984.8246 19.3818 22.2220 LDB: ============= START OF LOAD BALANCING ============== 15572.8 LDB: ============== END OF LOAD BALANCING =============== 15572.8 SMD 668300 -9.26975 -11.337 1.79929 0 0 -215.683 PRESSURE: 668300 -11348 -131.944 181.689 -131.944 -10989.9 121.732 159.087 119.979 -13719.7 GPRESSURE: 668300 1063.52 -95.0582 327.844 -116.881 959.777 98.1661 17.6682 128.578 -1224.21 PRESSAVG: 668300 726.802 -9.92525 142.54 -9.92525 597.782 -51.2739 114.403 -58.0919 -1330.3 GPRESSAVG: 668300 722.429 -9.50363 147.764 -13.9539 602.228 -42.9985 110.536 -52.6095 -1326.81 ENERGY: 668300 6290.4321 12222.7752 5054.3166 267.3855 -113734.4927 1364.8239 2.4477 0.0000 35346.8300 -53185.4817 309.6869 -88532.3117 -52998.1409 309.5655 -12019.2207 266.3635 455070.8403 -1.9060 -0.7191 LDB: ============= START OF LOAD BALANCING ============== 15575.2 LDB: TIME 15575.2 LOAD: AVG 1.5431 MAX 1.60754 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25933 LDB: TIME 15575.2 LOAD: AVG 1.5431 MAX 1.60754 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25933 LDB: ============== END OF LOAD BALANCING =============== 15575.2 SMD 668400 -9.51398 -11.5161 2.06339 0 0 -234.102 PRESSURE: 668400 -11639.7 37.7745 69.2434 37.7745 -11207 -97.0342 35.9569 -96.3501 -13226.7 GPRESSURE: 668400 984.945 29.2484 201.122 -38.6775 1000 -13.9144 238.683 68.3419 -921.021 PRESSAVG: 668400 751.405 -28.2017 149.112 -28.2017 625.679 -40.0597 120.42 -37.4461 -1386.95 GPRESSAVG: 668400 750.549 -25.6384 149.789 -25.0759 632.092 -38.2477 115.843 -31.2449 -1395.8 ENERGY: 668400 6380.6674 12262.3297 5049.8913 243.7851 -113876.6156 1409.5752 3.9181 0.0000 35350.6400 -53175.8086 309.7203 -88526.4487 -52993.8796 309.6113 -12024.4465 354.6414 454274.6582 -3.2894 -4.3864 SMD 668500 -9.11443 -11.173 1.47948 0 0 -193.602 PRESSURE: 668500 -11731 259.918 -24.1003 259.918 -12278.8 -9.82606 -56.8248 -9.39157 -13406 GPRESSURE: 668500 855.564 198.039 -3.9235 143.097 -30.9012 95.198 30.9977 32.6628 -1196.14 PRESSAVG: 668500 775.738 13.563 130.129 13.563 641.487 -47.841 96.3542 -44.842 -1372.31 GPRESSAVG: 668500 775.245 17.6674 134.812 16.1982 639.028 -49.8207 89.5398 -48.1273 -1371.27 ENERGY: 668500 6405.2143 12164.7097 5085.9484 251.4317 -113698.1585 1294.7502 3.6832 0.0000 35371.0210 -53121.4000 309.8989 -88492.4210 -52932.8810 310.0404 -12471.9296 -123.8269 455141.6685 14.9724 14.3342 SMD 668600 -9.34308 -11.3079 1.99611 0 0 -229.567 PRESSURE: 668600 -11869 211.993 133.994 211.993 -11614.3 290.468 105.911 293.416 -14209.9 GPRESSURE: 668600 515.969 330.743 332.346 171.466 580.375 178.846 191.425 373.838 -1671.08 PRESSAVG: 668600 757.096 77.3198 160.595 77.3198 547.376 107.623 132.569 107.366 -1184.5 GPRESSAVG: 668600 757.597 68.8528 150.841 73.3945 542.892 95.4349 144.55 101.971 -1181.25 ENERGY: 668600 6368.2974 12311.6260 5085.6928 266.1786 -113646.1502 1333.9195 2.6599 0.0000 35185.6532 -53092.1227 308.2748 -88277.7760 -52907.8687 309.3620 -12564.4028 -191.5770 455876.0144 39.9911 39.7449 SMD 668700 -9.38487 -11.0543 1.84979 0 0 -219.469 PRESSURE: 668700 -11905.1 48.2734 -14.621 48.2734 -11462.6 111.146 -43.6326 117.056 -13877.3 GPRESSURE: 668700 625.922 194.071 46.3964 53.2994 839.248 80.6677 32.2124 145.184 -1400.18 PRESSAVG: 668700 734.794 -33.9217 144.375 -33.9217 668.491 61.1961 118.704 65.9745 -1383.65 GPRESSAVG: 668700 735.053 -21.5556 146.601 -42.9557 658.631 59.8253 112.556 53.0864 -1381.59 ENERGY: 668700 6401.2397 12227.8187 5081.5689 242.5316 -113602.6818 1356.3409 2.7020 0.0000 35191.6398 -53098.8403 308.3273 -88290.4801 -52909.1671 308.8288 -12414.9889 21.6622 455372.4458 6.5441 4.0316 SMD 668800 -9.42761 -11.3533 1.49309 0 0 -194.756 PRESSURE: 668800 -11700 -162.158 254.651 -162.158 -11203.9 -92.074 226.799 -82.4565 -13458.2 GPRESSURE: 668800 702.097 -69.1223 117.844 -243.439 777.393 128.714 172.627 59.6647 -1198.41 PRESSAVG: 668800 696.972 10.4818 120.706 10.4818 631.535 149.623 94.3017 157.408 -1275.6 GPRESSAVG: 668800 697.026 10.19 117.849 15.0093 642.186 156.511 101.728 172.983 -1287.14 ENERGY: 668800 6318.1395 12289.4385 5077.6300 275.9831 -113578.5520 1294.4451 2.2143 0.0000 35186.4217 -53134.2797 308.2815 -88320.7014 -52951.4651 308.3271 -12120.7113 93.6947 455452.1952 17.6371 17.3570 SMD 668900 -9.29182 -11.169 2.28422 0 0 -249.792 PRESSURE: 668900 -11460.2 -395.021 156.239 -395.021 -11226.6 346.242 136.702 358.898 -13715.6 GPRESSURE: 668900 700.851 -270.386 53.4678 -286.872 681.995 93.7964 151.44 176.495 -1541.32 PRESSAVG: 668900 745.064 20.0262 107.829 20.0262 649.541 89.615 85.9815 97.9147 -1383.2 GPRESSAVG: 668900 739.409 12.5511 112.218 26.5113 660.844 89.4418 79.845 92.4218 -1390.61 ENERGY: 668900 6263.3883 12176.9429 5052.6185 252.7317 -113361.8117 1223.2675 1.2313 0.0000 35229.0551 -53162.5764 308.6551 -88391.6315 -52968.1658 308.5791 -12134.1504 -52.8238 456272.5316 3.8007 3.2125 SMD 669000 -9.48146 -11.1024 2.18702 0 0 -243.109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 669000 -11775.3 191.813 83.3079 191.813 -11471.9 204.79 58.4429 228.094 -13559.3 GPRESSURE: 669000 468.612 288.951 25.3688 83.7588 375.477 139.512 97.8885 182.507 -1539.29 PRESSAVG: 669000 699.513 -16.0594 -10.0702 -16.0594 640.179 159.817 -33.9295 175.649 -1382.14 GPRESSAVG: 669000 702.244 -11.5506 -6.41132 -25.5538 618.495 162.337 -31.8705 180.053 -1377.41 TIMING: 669000 CPU: 15547, 0.0231645/step Wall: 15547, 0.0231645/step, 34.3028 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 669000 6334.7248 12344.1018 5038.9850 237.2386 -113501.6980 1115.2108 2.6076 0.0000 35257.4784 -53171.3511 308.9041 -88428.8295 -52988.9975 308.7598 -12268.8236 -231.7347 454823.4422 -14.1505 -18.8907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 669000 WRITING COORDINATES TO DCD FILE AT STEP 669000 WRITING COORDINATES TO RESTART FILE AT STEP 669000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 669000 FINISHED WRITING RESTART VELOCITIES SMD 669100 -9.30583 -11.2302 1.66034 0 0 -206.585 PRESSURE: 669100 -11804.4 -247.744 -166.638 -247.744 -11120.3 64.3018 -192.667 79.72 -13392.5 GPRESSURE: 669100 629.165 -206.348 -74.482 -40.1247 764.204 18.1845 -32.6684 -188.599 -1378.16 PRESSAVG: 669100 732.806 78.5561 110.554 78.5561 640.031 103.993 83.7992 124.424 -1300.48 GPRESSAVG: 669100 736.799 82.098 97.2389 87.8259 640.871 97.2718 85.4395 122.068 -1297.71 ENERGY: 669100 6361.7834 12236.1975 5020.9424 239.6095 -113511.7517 1175.5502 2.2563 0.0000 35327.5658 -53147.8466 309.5182 -88475.4124 -52956.8196 309.0835 -12105.7463 5.0681 454327.5942 24.1201 26.6515 SMD 669200 -8.70029 -10.9374 2.38726 0 0 -257.16 PRESSURE: 669200 -11249.9 -25.7811 541.792 -25.7811 -11384.1 247.637 526.062 248.737 -13338.9 GPRESSURE: 669200 807.832 16.4048 476.792 156.343 590.047 350.075 161.853 165.067 -1500.97 PRESSAVG: 669200 742.86 18.3888 134.759 18.3888 680.015 15.9757 113.807 27.6496 -1337.59 GPRESSAVG: 669200 741.75 16.1928 129.055 9.72245 694.02 31.9978 119.57 19.7492 -1335.96 ENERGY: 669200 6381.6329 12243.7262 5067.0093 244.0222 -113568.8647 1336.7958 2.1475 0.0000 35222.7366 -53070.7943 308.5997 -88293.5308 -52882.2805 309.1390 -11990.9697 -34.3638 455522.6277 28.4281 33.2684 SMD 669300 -8.8929 -10.7877 1.91628 0 0 -224.506 PRESSURE: 669300 -11197.8 164.61 -91.5731 164.61 -11245 -309.335 -118.797 -295.873 -13879.4 GPRESSURE: 669300 1058.7 -94.0326 -235.818 21.4518 1061 -243.08 -157.81 -194.33 -1568.56 PRESSAVG: 669300 815.279 38.3126 140.131 38.3126 583.896 47.8829 120.533 55.2144 -1430.61 GPRESSAVG: 669300 810.404 34.649 148.535 47.4668 581.172 38.4849 111.123 72.8258 -1432.9 ENERGY: 669300 6455.7407 12228.6056 5048.5445 237.6123 -113300.7445 1199.8027 2.1961 0.0000 35050.7187 -53077.5239 307.0926 -88128.2425 -52898.0533 308.5202 -12107.4138 183.7122 455776.3329 -10.4782 -13.7748 SMD 669400 -9.35144 -10.8231 1.9321 0 0 -225.675 PRESSURE: 669400 -11879.1 97.0405 337.952 97.0405 -11927.7 275.798 304.551 281.97 -14413.1 GPRESSURE: 669400 616.827 -117.343 119.484 -57.1647 529.871 339.789 49.5288 273.89 -1693.42 PRESSAVG: 669400 846.551 -32.1212 232.388 -32.1212 666.273 117.602 198.575 127.688 -1489.28 GPRESSAVG: 669400 850.148 -25.4217 235.145 -43.3522 669.515 119.093 200.189 116.388 -1479.54 ENERGY: 669400 6486.7116 12291.9437 5045.2714 229.4302 -113369.3399 1031.4927 2.7703 0.0000 35129.8037 -53151.9162 307.7855 -88281.7200 -52968.5531 308.9557 -12739.9811 -182.2410 455554.6717 7.8486 13.3729 SMD 669500 -9.38998 -10.6928 2.17271 0 0 -242.462 PRESSURE: 669500 -11380 -96.9395 306.844 -96.9395 -10922.7 132.105 280.253 141.03 -13408.5 GPRESSURE: 669500 799.463 -101.912 78.7869 -44.8907 1139.58 181.01 5.69139 117.456 -1049.7 PRESSAVG: 669500 738.018 -52.5138 -17.9237 -52.5138 713.475 97.5161 -51.2985 104.401 -1386.2 GPRESSAVG: 669500 740.63 -52.797 -23.8767 -49.3404 708.625 91.854 -48.9836 107.289 -1380.84 ENERGY: 669500 6242.0927 12367.5233 5041.5469 275.7977 -113688.2070 1365.4524 1.7293 0.0000 35245.4920 -53148.5728 308.7991 -88394.0648 -52958.2432 309.0827 -11903.7300 296.4488 455683.6981 21.7644 22.8051 SMD 669600 -9.23989 -10.8921 1.71452 0 0 -210.696 PRESSURE: 669600 -11572.4 223.27 422.517 223.27 -11508.9 -142.999 391.108 -127.152 -13688.7 GPRESSURE: 669600 830.056 -107.189 419.443 58.3675 931.235 96.0216 247.18 6.72412 -1368.15 PRESSAVG: 669600 587.629 -63.7297 105.534 -63.7297 751.514 56.8303 76.8702 70.047 -1425.87 GPRESSAVG: 669600 583.412 -67.2322 119.01 -54.959 752.903 55.6956 81.5603 78.5466 -1441.32 ENERGY: 669600 6451.7821 12144.3703 5013.0210 237.8091 -113910.5516 1616.6605 2.4161 0.0000 35355.9192 -53088.5733 309.7666 -88444.4925 -52904.0321 308.9326 -12256.6562 131.0467 456109.5129 -28.9091 -35.0004 SMD 669700 -9.79891 -11.1263 1.89753 0 0 -223.481 PRESSURE: 669700 -10992.8 371.645 29.1306 371.645 -11427.3 -378.49 -3.45254 -356.761 -14262 GPRESSURE: 669700 1126.49 191.768 -158.594 80.4113 867.812 -128.042 -59.8548 -139.568 -1696.99 PRESSAVG: 669700 755.644 71.3855 63.1562 71.3855 734.785 75.4085 32.4157 93.5176 -1439.1 GPRESSAVG: 669700 759.376 70.6811 56.8976 65.2494 735.855 84.0902 37.0278 87.7377 -1433.84 ENERGY: 669700 6411.8085 12260.1697 5034.6817 240.2903 -113780.6632 1485.2603 3.1149 0.0000 35306.2336 -53039.1042 309.3313 -88345.3378 -52855.2722 309.0117 -12227.3818 99.1022 455491.4414 17.1086 20.4649 SMD 669800 -9.19593 -11.0716 1.75791 0 0 -213.85 PRESSURE: 669800 -11596.6 -81.5452 151.564 -81.5452 -11317.9 62.5806 120.014 72.2159 -13572.6 GPRESSURE: 669800 467.362 -78.0479 213.258 152.277 559.65 219.849 141.593 44.6229 -1528.47 PRESSAVG: 669800 726.185 2.81468 23.4245 2.81468 621.675 -17.9751 -8.60785 -2.39656 -1368.93 GPRESSAVG: 669800 720.319 2.89744 22.5984 -4.05577 609.919 -22.199 -9.37438 -7.67563 -1372.58 ENERGY: 669800 6390.7630 12314.0368 5035.7134 256.2594 -113812.4389 1424.5236 2.4249 0.0000 35302.9256 -53085.7922 309.3023 -88388.7178 -52897.6049 309.3631 -12162.3591 -167.1541 456034.0062 -7.0243 -14.1140 SMD 669900 -9.50983 -11.0692 2.07722 0 0 -236.105 PRESSURE: 669900 -11429 -255.551 274.761 -255.551 -11591.9 230.029 246.121 230.974 -13589.7 GPRESSURE: 669900 695.136 -103.066 236.403 -81.9637 691.905 132.484 232.167 189.942 -1404.34 PRESSAVG: 669900 699.65 14.878 98.2009 14.878 774.781 2.83687 72.1827 3.60711 -1412.59 GPRESSAVG: 669900 706.918 19.8894 101.367 27.9323 782.34 -11.2546 68.2183 7.43745 -1411.23 ENERGY: 669900 6419.3003 12263.2638 5032.4346 257.2282 -113479.0134 1216.9276 1.9926 0.0000 35153.0432 -53134.8231 307.9891 -88287.8663 -52954.8589 309.7288 -12203.5124 -5.7668 456657.2464 20.6136 26.0105 SMDTITLE: TS CURRENT_POSITION FORCE SMD 670000 -9.17969 -11.3857 1.84381 0 0 -219.957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 670000 -11528.3 72.5305 546.709 72.5305 -11567.1 120.028 522.386 106.32 -13504.3 GPRESSURE: 670000 693.418 -27.1021 459.695 170.167 863.695 110.113 338.166 -29.3702 -1203.76 PRESSAVG: 670000 588.228 38.7649 92.8053 38.7649 639.573 -32.4716 61.4867 -34.5735 -1329.62 GPRESSAVG: 670000 591.929 25.4652 82.3901 37.8245 644.625 -22.6595 57.7079 -40.9475 -1321.09 TIMING: 670000 CPU: 15570.1, 0.0231623/step Wall: 15570.1, 0.0231623/step, 34.2931 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670000 6367.5674 12360.0058 5016.4102 247.2500 -113449.3506 1107.7910 2.9444 0.0000 35223.7510 -53123.6308 308.6086 -88347.3819 -52927.3753 308.4228 -12199.9177 117.7844 455177.4358 -33.9387 -28.1781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 670000 WRITING COORDINATES TO DCD FILE AT STEP 670000 WRITING COORDINATES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART VELOCITIES SMD 670100 -9.47907 -11.1053 2.03678 0 0 -233.434 PRESSURE: 670100 -12056.2 145.277 206.609 145.277 -11596.5 -167.695 172.132 -158.069 -13757.4 GPRESSURE: 670100 366.81 123.81 239.513 4.32205 568.783 -245.063 193.896 36.4549 -1608.21 PRESSAVG: 670100 593.302 -32.1676 160.786 -32.1676 685.499 45.4517 126.813 42.5186 -1279.51 GPRESSAVG: 670100 587.901 -25.6026 166.261 -41.7974 673.322 45.1322 133.134 49.3563 -1281.1 ENERGY: 670100 6464.7531 12259.9339 5003.9427 240.5872 -113447.6446 1320.4862 3.0302 0.0000 35070.3392 -53084.5720 307.2645 -88154.9113 -52900.3869 308.3681 -12470.0127 -224.2041 456405.9998 -0.2351 -6.6268 SMD 670200 -9.17658 -11.2081 1.80183 0 0 -217.18 PRESSURE: 670200 -12010.9 165.627 135.327 165.627 -11543.5 280.805 111.529 297.805 -13591.5 GPRESSURE: 670200 569.244 27.0198 9.88376 107.65 794.355 104.854 77.1649 316.077 -1315.35 PRESSAVG: 670200 700.993 83.6498 66.9407 83.6498 731.596 37.8133 41.4504 51.2769 -1356.08 GPRESSAVG: 670200 696.653 87.2165 65.6695 83.3584 737.688 32.7532 42.5414 61.1821 -1362.55 ENERGY: 670200 6392.4730 12359.8844 5023.9896 248.5386 -113561.9636 1179.5879 2.1294 0.0000 35337.0452 -53018.3155 309.6012 -88355.3607 -52834.4633 308.7557 -12381.9892 16.0818 455584.6445 25.5014 23.9305 SMD 670300 -9.50945 -11.2205 1.78971 0 0 -216.407 PRESSURE: 670300 -11937.5 -42.2891 345.395 -42.2891 -11289.3 152.335 323.088 157.668 -13053.2 GPRESSURE: 670300 606.877 -130.058 -55.5427 -146.882 841.858 206.157 302.532 4.00583 -1282.83 PRESSAVG: 670300 666.545 -38.8179 173.015 -38.8179 660.837 80.324 152.124 88.3963 -1268.45 GPRESSAVG: 670300 663.747 -42.9009 173.167 -36.2472 663.255 88.7636 148.894 76.8117 -1267.68 ENERGY: 670300 6440.3820 12216.7681 5069.6612 242.0744 -113319.6294 1249.7449 1.2804 0.0000 35095.8316 -53003.8867 307.4878 -88099.7183 -52810.9588 309.8104 -12093.3424 55.3008 456161.9649 19.6432 19.7749 SMD 670400 -9.46335 -11.2684 1.52512 0 0 -198.093 PRESSURE: 670400 -11780.5 294.775 272.012 294.775 -11398.2 -34.4669 246.973 -25.5978 -13103.5 GPRESSURE: 670400 669.476 107.399 125.656 -24.4981 696.185 -19.7416 126.977 -96.111 -1126.21 PRESSAVG: 670400 544.145 -31.0987 243.246 -31.0987 615.211 5.96568 219.188 14.5438 -1273.02 GPRESSAVG: 670400 552.126 -31.8708 250.673 -28.7201 604.836 12.6237 210.95 32.1535 -1273.19 ENERGY: 670400 6391.5228 12216.0866 5039.7308 255.1535 -113480.9971 1257.7053 2.1617 0.0000 35325.9940 -52992.6424 309.5044 -88318.6363 -52804.8455 309.0676 -12094.0461 79.8175 455728.8644 -37.8894 -38.7426 SMD 670500 -9.41906 -11.2765 1.85449 0 0 -221.047 PRESSURE: 670500 -11794.4 -14.3587 302.213 -14.3587 -11588.4 -70.764 275.118 -63.2979 -13147.1 GPRESSURE: 670500 350.544 -181.749 52.2939 -85.952 598.271 -150.191 123.664 -228.53 -1061.16 PRESSAVG: 670500 569.182 -52.7945 286.537 -52.7945 584.847 -34.5963 257.917 -27.7594 -1258.89 GPRESSAVG: 670500 563.627 -45.3198 279.43 -50.5133 592.611 -31.7753 262.123 -37.1881 -1255.48 ENERGY: 670500 6410.3384 12334.9226 5037.9614 240.2772 -113272.7295 1045.6963 3.1950 0.0000 35241.9960 -52958.3427 308.7685 -88200.3387 -52767.9372 309.0045 -12176.6251 -37.4472 456155.1920 -34.9542 -33.0823 SMD 670600 -9.1698 -11.0422 1.53944 0 0 -199.227 PRESSURE: 670600 -11834.9 151.023 224.751 151.023 -11459.5 -204.7 206.553 -195.236 -13133.3 GPRESSURE: 670600 458.87 -65.6141 34.7901 215.256 638.089 -199.389 144.458 -239.878 -1073.02 PRESSAVG: 670600 538.383 -41.7626 297.578 -41.7626 671.347 32.3826 275.45 40.9675 -1362.95 GPRESSAVG: 670600 539.446 -32.2446 300.372 -39.8694 677.559 15.9396 273.558 44.6181 -1358.79 ENERGY: 670600 6416.3542 12304.5264 5065.9412 242.7603 -113724.8815 1390.0219 2.4894 0.0000 35274.4254 -53028.3627 309.0526 -88302.7881 -52844.6627 309.6792 -12142.5710 7.9806 454948.5748 -51.0736 -47.2615 SMD 670700 -9.38885 -11.4449 1.78876 0 0 -216.619 PRESSURE: 670700 -11799.8 140.621 359.611 140.621 -11829.2 23.0336 346.319 31.1593 -13671.7 GPRESSURE: 670700 457.044 -64.5457 142.524 5.37559 349.688 -71.59 153.228 -66.3146 -1597.67 PRESSAVG: 670700 701.563 -12.0141 213.655 -12.0141 565.048 92.7772 199.744 101.117 -1258.99 GPRESSAVG: 670700 705.695 -26.8557 210.412 -9.12925 561.571 101.149 208.404 99.7455 -1260.25 ENERGY: 670700 6560.9955 12143.2609 5067.8954 237.7910 -113427.3028 1113.7442 2.4518 0.0000 35396.5949 -52904.5692 310.1230 -88301.1641 -52721.2400 310.0485 -12433.5706 -263.6475 455959.5127 2.5414 2.3392 SMD 670800 -9.15978 -11.0954 1.95148 0 0 -227.994 PRESSURE: 670800 -11576.6 32.1428 168.869 32.1428 -11589.5 -469.778 159.639 -458.823 -14092.8 GPRESSURE: 670800 514.497 -64.2202 172.949 -65.1451 655.536 -238.656 306.397 -268.508 -1591.86 PRESSAVG: 670800 728.251 -70.1496 224.401 -70.1496 653.05 60.1357 211.345 71.7477 -1370.26 GPRESSAVG: 670800 730.314 -64.4154 222.766 -72.223 653.574 60.2148 208.349 62.2955 -1369.39 ENERGY: 670800 6448.4097 12191.7352 5026.0551 254.1545 -113365.7344 1081.0567 1.8973 0.0000 35432.0657 -52930.3602 310.4337 -88362.4259 -52747.1066 310.5691 -12419.6406 -140.6108 456022.2074 3.6820 4.8339 SMD 670900 -9.53479 -11.0028 2.23196 0 0 -247.551 PRESSURE: 670900 -11758.8 -157.82 181.263 -157.82 -12195.7 -45.3125 169.975 -42.688 -13290.4 GPRESSURE: 670900 671.434 9.37568 84.0795 -238.853 355.76 1.98535 60.1714 59.7269 -1029.3 PRESSAVG: 670900 765.586 -122.941 233.311 -122.941 564.424 44.0902 226.835 47.4629 -1373.35 GPRESSAVG: 670900 762.383 -121.033 240.491 -124.069 574.53 49.196 221.386 42.1109 -1375.87 ENERGY: 670900 6433.4323 12359.5739 5050.2353 242.5876 -113503.1871 1276.6026 1.4943 0.0000 35303.7971 -52835.4641 309.3099 -88139.2613 -52643.0752 309.5475 -12414.9543 -0.7012 455359.7190 -14.4448 -12.9858 SMD 671000 -9.5163 -11.0415 2.30677 0 0 -252.818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 671000 -11657.8 28.5094 -37.1273 28.5094 -11379.4 -75.1052 -53.534 -66.8648 -13696.5 GPRESSURE: 671000 641.629 -118.958 -23.8816 97.4106 969.882 -133.988 -174.426 59.4405 -1145.89 PRESSAVG: 671000 644.958 -58.8924 112.052 -58.8924 727.48 -30.7012 100.989 -26.1295 -1322.74 GPRESSAVG: 671000 650.822 -59.0108 104.485 -60.8436 708.196 -42.174 112.103 -20.0448 -1326.52 TIMING: 671000 CPU: 15593.2, 0.0231048/step Wall: 15593.2, 0.0231048/step, 34.2016 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 671000 6455.1109 12204.4661 5023.5874 257.2977 -113346.8607 1292.4235 2.7193 0.0000 35277.1201 -52834.1358 309.0762 -88111.2559 -52651.3708 309.5029 -12244.5673 155.2069 455693.4342 16.5673 10.8326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 671000 WRITING COORDINATES TO DCD FILE AT STEP 671000 WRITING COORDINATES TO RESTART FILE AT STEP 671000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 671000 FINISHED WRITING RESTART VELOCITIES SMD 671100 -8.97478 -11.2509 2.27241 0 0 -250.5 PRESSURE: 671100 -11339.5 -16.4469 391.823 -16.4469 -12006.1 -144.466 389.177 -141.385 -13379.7 GPRESSURE: 671100 964.282 95.1963 8.61059 54.9257 661.859 57.8862 115.174 -96.1763 -1125.52 PRESSAVG: 671100 671.389 6.80107 157.849 6.80107 454.469 -63.231 146.841 -55.1154 -1248.75 GPRESSAVG: 671100 660.436 3.61025 162.984 8.6762 463.194 -65.5843 141.553 -41.4341 -1247.15 ENERGY: 671100 6444.5833 12307.0611 5052.5438 239.9834 -113501.7304 1262.5320 2.4564 0.0000 35243.8977 -52948.6729 308.7851 -88192.5706 -52761.7792 310.3451 -12241.7505 166.8749 455907.2999 -40.9634 -41.1727 SMD 671200 -9.53871 -11.1587 2.14945 0 0 -242.026 PRESSURE: 671200 -11094.9 -48.6702 668.153 -48.6702 -11802.6 -214.9 656.045 -204.503 -13488.7 GPRESSURE: 671200 1123.69 -29.9722 433.997 -64.6358 514.441 -193.182 256.411 -159.77 -1527.13 PRESSAVG: 671200 767.729 -29.5138 228.802 -29.5138 493.495 -75.271 216.778 -64.1237 -1285.07 GPRESSAVG: 671200 767.246 -36.0716 232.173 -25.159 502.259 -69.7968 205.272 -81.9066 -1293 ENERGY: 671200 6432.2285 12333.2192 5078.0148 238.2589 -113785.0101 1396.9750 1.7566 0.0000 35377.8524 -52926.7046 309.9587 -88304.5570 -52739.3410 310.1533 -12128.7277 37.0031 456141.1615 -7.9486 -7.8324 SMD 671300 -8.91666 -11.0657 1.73565 0 0 -213.346 PRESSURE: 671300 -11361.9 350.696 205.363 350.696 -11921.6 219.068 199.819 214.264 -13717.6 GPRESSURE: 671300 556.52 321.078 52.4854 177.171 163.765 167.268 65.9481 -61.9566 -1492.65 PRESSAVG: 671300 792.082 -25.2304 159.618 -25.2304 454.564 94.1809 151.019 97.187 -1256.77 GPRESSAVG: 671300 792.613 -21.077 156.848 -32.1691 450.111 94.6913 157.432 89.8589 -1253.57 ENERGY: 671300 6441.1657 12265.4985 5052.6179 251.3040 -113316.4246 1213.6087 1.3815 0.0000 35175.6426 -52915.2057 308.1871 -88090.8484 -52729.2175 309.9680 -12333.6983 -257.4543 456684.0185 -3.3750 -3.6154 SMD 671400 -9.49394 -10.9215 2.11854 0 0 -240.018 PRESSURE: 671400 -11629.2 -32.4029 323.09 -32.4029 -11843.7 -129.288 313.29 -120.965 -13313.6 GPRESSURE: 671400 757.715 -13.4221 371.795 -213.146 445.276 -85.9962 352.982 -55.1917 -1169.01 PRESSAVG: 671400 700.732 -29.7525 157.311 -29.7525 448.554 -1.75837 145.666 -0.191317 -1199.1 GPRESSAVG: 671400 708.02 -26.0324 157.144 -24.731 446.489 -5.58838 154.42 16.7532 -1192.87 ENERGY: 671400 6429.2594 12300.7610 5051.9523 254.2339 -113419.3353 1140.4481 1.7841 0.0000 35271.9339 -52968.9625 309.0307 -88240.8964 -52778.2098 309.4057 -12262.1836 11.3283 456019.4551 -16.6064 -12.7880 SMD 671500 -9.02413 -11.0668 1.58655 0 0 -203.125 PRESSURE: 671500 -11356.9 -132.515 -224.853 -132.515 -11669.5 -62.6528 -237.068 -55.147 -12783.9 GPRESSURE: 671500 741.965 -45.6295 -2.1808 -30.8796 891.376 4.58295 -18.2468 212.089 -773.074 PRESSAVG: 671500 679.182 -97.3688 90.1679 -97.3688 569.726 77.292 78.5361 85.2567 -1171.65 GPRESSAVG: 671500 679.893 -100.142 91.5581 -96.6593 575.499 86.1334 73.4264 91.9011 -1175.74 ENERGY: 671500 6402.4206 12152.5251 5038.2956 243.3675 -113490.1257 1310.5573 1.6184 0.0000 35404.3510 -52936.9902 310.1909 -88341.3412 -52749.1579 309.1315 -11936.7608 286.7558 454494.2783 25.7520 26.5521 SMD 671600 -9.54739 -11.0991 2.28774 0 0 -251.912 PRESSURE: 671600 -11230 -72.8293 -45.9079 -72.8293 -11576.9 -60.5391 -63.1726 -37.8313 -13499.9 GPRESSURE: 671600 868.759 -222.979 -81.8578 91.2235 585.41 190.556 -37.9595 114.592 -839.56 PRESSAVG: 671600 743.809 -106.678 59.5948 -106.678 453.153 111.551 46.6149 128.24 -1175.99 GPRESSAVG: 671600 742.3 -108.062 60.7965 -116.27 442.096 97.142 42.0298 117.08 -1172.79 ENERGY: 671600 6364.6174 12259.7293 5056.7096 264.2467 -113113.3990 1166.4194 2.6037 0.0000 35010.9814 -52988.0915 306.7444 -87999.0729 -52795.2151 309.4341 -12102.2709 204.8697 455949.5739 6.9925 3.8674 SMD 671700 -9.65476 -10.6686 2.01107 0 0 -232.76 PRESSURE: 671700 -11976.2 -398.245 130.804 -398.245 -11690.9 64.5717 116.984 81.9465 -13828.2 GPRESSURE: 671700 466.815 -349.614 225.17 -450.329 455.069 43.267 209.473 79.9198 -1234.15 PRESSAVG: 671700 557.339 -155.804 99.769 -155.804 656.095 -28.467 82.5081 -8.22538 -1190.87 GPRESSAVG: 671700 556.498 -161.697 98.4984 -154.378 663.981 -17.0182 92.1599 -14.3797 -1186.63 ENERGY: 671700 6487.2838 12304.8393 5030.4872 251.0226 -113012.8893 801.9387 1.3965 0.0000 35221.3554 -52914.5657 308.5876 -88135.9212 -52729.4694 308.6921 -12498.4179 -104.0881 455499.2916 7.5229 11.2815 SMD 671800 -9.34032 -11.0116 2.2459 0 0 -249.145 PRESSURE: 671800 -11934.2 -283.404 283.291 -283.404 -11471.4 7.01065 268.03 16.2849 -14193.1 GPRESSURE: 671800 421.295 -193.636 332.056 -204.669 546.926 3.1796 281.472 79.1676 -1955.84 PRESSAVG: 671800 725.415 -122.226 186.188 -122.226 702.804 62.6249 169.069 75.1579 -1336.35 GPRESSAVG: 671800 722.933 -107.573 182.446 -122.703 700.236 62.5588 152.271 79.7043 -1340.48 ENERGY: 671800 6476.6722 12264.2590 5072.2609 273.8018 -113522.0627 1143.5175 1.0963 0.0000 35328.1468 -52962.3082 309.5232 -88290.4550 -52771.7213 310.2825 -12532.9380 -329.2051 455304.6715 30.6228 27.5638 SMD 671900 -9.36048 -11.172 2.23633 0 0 -248.55 PRESSURE: 671900 -10878.3 161.262 -58.3804 161.262 -11233 399.394 -73.8464 403.326 -12671 GPRESSURE: 671900 1323.5 137.123 45.1467 134.131 1033.02 260.016 20.62 269.036 -547.762 PRESSAVG: 671900 705.522 -138.02 64.9499 -138.02 569.652 -83.1329 49.4746 -77.4788 -1322.34 GPRESSAVG: 671900 703.723 -149.177 65.1861 -130.084 565.177 -87.0644 50.4871 -74.0458 -1325.35 ENERGY: 671900 6542.3184 12292.8645 4990.0960 249.9143 -113693.6295 1456.3776 0.7826 0.0000 35080.3823 -53080.8937 307.3525 -88161.2760 -52904.7432 309.3111 -11594.1058 602.9212 454677.5457 -15.7208 -18.8158 SMD 672000 -9.4535 -11.2239 2.16194 0 0 -243.45 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 672000 -11849.3 124.686 144.124 124.686 -11500.9 -27.5697 132.313 -28.949 -13475.5 GPRESSURE: 672000 556.663 22.1297 30.0472 53.5134 578.094 -99.3988 24.4282 -42.5981 -1451.36 PRESSAVG: 672000 719.483 -62.5917 28.5408 -62.5917 470.296 -51.0286 15.4652 -48.0767 -1246.48 GPRESSAVG: 672000 718.18 -60.1919 42.0464 -63.0191 474.205 -53.6183 25.5818 -39.8936 -1237.18 TIMING: 672000 CPU: 15616.6, 0.0233491/step Wall: 15616.6, 0.0233491/step, 34.5567 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 672000 6501.0973 12196.4742 5019.6632 262.5245 -113460.8567 1210.6018 1.2497 0.0000 35184.5802 -53084.6657 308.2654 -88269.2459 -52902.0386 309.3168 -12275.2093 -105.5349 456183.1248 -18.9014 -14.9304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 672000 WRITING COORDINATES TO DCD FILE AT STEP 672000 WRITING COORDINATES TO RESTART FILE AT STEP 672000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 672000 FINISHED WRITING RESTART VELOCITIES SMD 672100 -9.05755 -11.1763 2.16788 0 0 -243.933 PRESSURE: 672100 -12209.8 -97.7615 13.3348 -97.7615 -12236.5 333.802 11.7963 326.94 -13884.4 GPRESSURE: 672100 31.672 -191.37 -111.449 -91.0618 -92.698 416.722 -25.7543 174.272 -1876.09 PRESSAVG: 672100 715.59 -73.8024 169.42 -73.8024 512.559 14.4757 161.423 11.9044 -1169.58 GPRESSAVG: 672100 716.732 -72.8698 151.534 -75.3888 505.265 22.7912 163.645 1.8041 -1171.92 ENERGY: 672100 6499.4601 12239.7966 5016.5088 255.9484 -113290.0840 941.4090 0.8085 0.0000 35209.6969 -53126.4558 308.4855 -88336.1526 -52936.1130 309.4724 -12776.8773 -645.7064 455676.2809 19.5226 16.6936 SMD 672200 -9.34174 -11.1107 1.93597 0 0 -227.889 PRESSURE: 672200 -11189.2 69.449 201.179 69.449 -11640.4 -255.925 188.624 -253.13 -13610.7 GPRESSURE: 672200 1163.24 -31.9132 122.751 -86.0655 498.856 64.0623 123.947 22.0562 -1258.79 PRESSAVG: 672200 730.077 -75.7904 123.529 -75.7904 536.15 102.001 113.901 105.113 -1259.35 GPRESSAVG: 672200 726.011 -78.0994 136.142 -68.5843 539.437 100.26 97.2056 106.404 -1254.9 ENERGY: 672200 6450.2239 12340.2447 5022.9556 260.4344 -113673.9633 1297.8623 0.8295 0.0000 35230.6370 -53070.7760 308.6689 -88301.4130 -52880.3568 309.7005 -12146.7761 134.4353 455483.6619 2.2936 3.5149 LDB: ============= START OF LOAD BALANCING ============== 15665.6 LDB: ============== END OF LOAD BALANCING =============== 15665.6 SMD 672300 -8.96799 -10.5929 1.86151 0 0 -222.785 PRESSURE: 672300 -11493.4 -21.6606 42.6893 -21.6606 -11300 -12.357 38.4916 -17.9053 -13318.2 GPRESSURE: 672300 949.047 -78.4154 134.014 154.083 935.218 39.9055 130.515 -52.1449 -956.608 PRESSAVG: 672300 722.722 -38.3236 193.449 -38.3236 521.76 -5.15903 187.499 -7.00992 -1297.9 GPRESSAVG: 672300 732.243 -32.6931 188.557 -30.2334 527.343 -8.45017 193.532 -13.5151 -1301.76 ENERGY: 672300 6412.9891 12212.2728 5086.4965 248.5106 -113631.3798 1538.3320 1.2416 0.0000 35121.5068 -53010.0304 307.7128 -88131.5372 -52828.8399 309.4656 -12037.1934 309.2192 455487.0139 -17.8062 -14.0596 LDB: ============= START OF LOAD BALANCING ============== 15667.9 LDB: TIME 15667.9 LOAD: AVG 1.53521 MAX 1.57793 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25242 LDB: TIME 15667.9 LOAD: AVG 1.53521 MAX 1.57793 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25242 LDB: ============== END OF LOAD BALANCING =============== 15667.9 SMD 672400 -9.03127 -11.0453 2.16629 0 0 -244.03 PRESSURE: 672400 -11533.4 -59.4301 138.669 -59.4301 -11554.8 217.318 135.612 211.79 -13352.2 GPRESSURE: 672400 837.887 -15.6139 -41.0742 43.5215 838.452 228.408 141.235 156.688 -944.738 PRESSAVG: 672400 768.408 5.47507 152.766 5.47507 591.668 71.617 151.618 64.0824 -1340.7 GPRESSAVG: 672400 768.129 -5.47345 156.914 -11.5761 586.452 73.7181 164.735 68.6794 -1342.33 ENERGY: 672400 6357.8598 12266.3523 5032.4043 250.7258 -113706.5977 1246.5462 1.7125 0.0000 35618.2438 -52932.7529 312.0649 -88550.9968 -52739.5679 310.4287 -12146.7896 243.8669 454833.0981 6.4591 4.0837 SMD 672500 -9.51236 -10.6792 2.16443 0 0 -243.971 PRESSURE: 672500 -12400.2 -57.7798 700.196 -57.7798 -12449.4 -29.1511 683.016 -24.1277 -13810 GPRESSURE: 672500 61.2867 143.216 408.761 90.5752 68.6827 -80.2461 442.642 -122.337 -1614 PRESSAVG: 672500 839.282 -122.701 142.827 -122.701 661.836 21.8616 131.94 24.2787 -1376.51 GPRESSAVG: 672500 836.703 -112.73 136.321 -123.089 663.532 16.0401 137.576 27.402 -1385.12 ENERGY: 672500 6430.4876 12297.0655 5122.3802 251.1712 -113679.8385 1308.7746 1.5237 0.0000 35354.3021 -52914.1336 309.7524 -88268.4357 -52723.2207 310.5547 -12886.5169 -494.6777 455754.9165 41.5358 38.3730 SMD 672600 -9.36898 -10.9063 2.46804 0 0 -265.134 PRESSURE: 672600 -10996.8 -165.007 54.552 -165.007 -12020.8 -275.289 37.8587 -253.496 -13523.8 GPRESSURE: 672600 1046.74 -106.393 -147.252 -183.046 339.91 -155.842 -16.0919 -26.6194 -1435.62 PRESSAVG: 672600 822.382 -47.7313 97.4251 -47.7313 474.888 18.9738 79.2589 31.0224 -1324.82 GPRESSAVG: 672600 822.757 -51.0444 107.797 -53.9348 475.677 16.8293 62.9306 31.7168 -1322.07 ENERGY: 672600 6482.5364 12212.3581 5030.8882 251.3039 -113508.2260 1327.6868 2.4816 0.0000 35164.6111 -53036.3599 308.0905 -88200.9710 -52851.0525 309.3896 -12180.4235 -16.3240 456806.9409 -9.1837 -7.8780 SMD 672700 -9.36397 -11.0789 1.89395 0 0 -225.317 PRESSURE: 672700 -10743.4 -249.246 372.378 -249.246 -11548.7 15.3815 350.936 39.8116 -13357.5 GPRESSURE: 672700 1215.05 -136.593 222.297 -148.086 678.371 -40.7594 275.693 11.4558 -1333.96 PRESSAVG: 672700 782.944 -27.7637 26.3717 -27.7637 605.57 -0.385882 9.09384 19.54 -1360.45 GPRESSAVG: 672700 780.471 -28.654 24.4718 -24.6145 602.558 6.33742 20.1869 14.9834 -1360.75 ENERGY: 672700 6463.2972 12242.6608 5053.2000 270.9880 -113535.9104 1371.5596 3.3506 0.0000 35118.3020 -53012.5522 307.6847 -88130.8542 -52829.8389 308.5284 -11883.1924 186.4884 457573.8935 9.3533 7.4254 SMD 672800 -9.20973 -10.9109 2.49691 0 0 -267.28 PRESSURE: 672800 -11249.9 -348.979 16.0466 -348.979 -11686.9 147.67 -5.83216 159.881 -13475.6 GPRESSURE: 672800 680.213 -167.219 -47.4536 -154.023 380.757 41.5943 -42.8842 120.506 -1437.52 PRESSAVG: 672800 662.526 93.8822 80.8738 93.8822 572.182 49.1093 64.1163 66.4876 -1262.01 GPRESSAVG: 672800 661.719 89.9882 73.9992 101.058 569.233 47.0851 51.3927 71.5156 -1253.06 ENERGY: 672800 6379.8673 12245.7770 5002.2961 233.3249 -113425.1900 1147.4445 1.8187 0.0000 35352.6092 -53062.0524 309.7376 -88414.6616 -52872.7602 308.7787 -12137.4601 -125.5180 456781.5501 -9.1012 -7.3681 SMD 672900 -9.72016 -10.725 2.04609 0 0 -236.026 PRESSURE: 672900 -11317.7 -49.189 -90.4033 -49.189 -11335.4 -156.361 -111.489 -140.695 -13546.6 GPRESSURE: 672900 1131.95 -56.151 -29.2739 -97.2432 651.378 -286.79 -63.4617 -96.0627 -1243.57 PRESSAVG: 672900 858.267 -31.8529 -19.5806 -31.8529 650.26 50.2959 -41.9232 62.6207 -1434.89 GPRESSAVG: 672900 858.646 -33.1753 -12.3491 -31.2497 654.665 51.0029 -43.5139 55.835 -1424.42 ENERGY: 672900 6433.7704 12269.6143 5050.6926 270.7497 -113908.6052 1353.6939 2.1040 0.0000 35478.1329 -53049.8474 310.8373 -88527.9803 -52863.8605 308.9044 -12066.5776 179.9168 454906.3610 24.5460 29.6303 SMD 673000 -9.70012 -10.4076 1.52992 0 0 -200.233 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 673000 -12072.8 -185.056 -221.183 -185.056 -11854.3 140.059 -245.364 160.278 -13553.1 GPRESSURE: 673000 416.847 77.9302 -101.607 -184.169 187.184 105.671 -246.322 120.431 -1561.17 PRESSAVG: 673000 752.487 -105.303 16.3468 -105.303 500.876 71.2345 -4.04973 89.736 -1275.47 GPRESSAVG: 673000 749.267 -100.605 8.01313 -105.003 503.889 71.1173 9.68333 92.2063 -1294.6 TIMING: 673000 CPU: 15639.7, 0.0231514/step Wall: 15639.7, 0.0231514/step, 34.2577 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 673000 6444.4736 12081.0799 5055.1566 262.4263 -112954.5068 846.9774 2.0180 0.0000 35202.0164 -53060.3587 308.4182 -88262.3751 -52870.4058 309.6093 -12493.3897 -319.0451 456427.5162 -7.3699 -13.8161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 673000 WRITING COORDINATES TO DCD FILE AT STEP 673000 WRITING COORDINATES TO RESTART FILE AT STEP 673000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 673000 FINISHED WRITING RESTART VELOCITIES SMD 673100 -8.76797 -11.0012 1.59244 0 0 -204.646 PRESSURE: 673100 -11042 -27.6858 -186.206 -27.6858 -11307 81.7741 -193.362 74.9808 -13896.8 GPRESSURE: 673100 1022.96 -107.909 6.56516 217.157 746.693 3.76873 -21.798 126.017 -1692.52 PRESSAVG: 673100 867.372 -105.195 55.0153 -105.195 576.104 -5.92545 32.5752 9.89979 -1389.61 GPRESSAVG: 673100 864.764 -108.866 54.8402 -106.294 566.078 -6.55668 28.3969 17.5695 -1383 ENERGY: 673100 6460.3749 12201.0864 5008.0638 234.2659 -113165.6195 958.3618 2.0912 0.0000 35231.1222 -53070.2533 308.6732 -88301.3755 -52879.0435 308.3649 -12081.9225 25.7128 455430.1923 17.9553 15.9464 SMD 673200 -9.65185 -10.7229 1.12403 0 0 -172.171 PRESSURE: 673200 -10870.4 -148.487 137.939 -148.487 -11196.5 143.839 120.565 153.412 -13871.4 GPRESSURE: 673200 1043.36 19.4765 13.5368 -168.476 780.445 332.603 -25.4844 217.157 -1548.92 PRESSAVG: 673200 797.834 -20.1729 11.9614 -20.1729 606.283 60.9724 -6.14004 66.6592 -1400.26 GPRESSAVG: 673200 801.38 -11.5157 10.179 -25.2258 613.216 59.5361 -16.3244 60.559 -1397.13 ENERGY: 673200 6359.6206 12386.3521 5056.9653 250.3158 -113312.8260 980.4075 1.5078 0.0000 35133.3529 -53144.3039 307.8166 -88277.6568 -52962.3741 309.1321 -11979.4444 91.6302 455527.7012 1.2862 5.8230 SMD 673300 -9.29076 -10.8436 1.49433 0 0 -197.969 PRESSURE: 673300 -10995.5 -197.648 145.993 -197.648 -11409.9 128.3 123.772 144.225 -13655.2 GPRESSURE: 673300 792.636 -170.363 78.7541 -228.722 659.433 225.818 41.8916 177.224 -1254.11 PRESSAVG: 673300 970.363 -25.7809 50.2243 -25.7809 450.978 124.201 28.5561 136.712 -1420.42 GPRESSAVG: 673300 967.813 -33.4591 59.2254 -13.3931 452.786 123.462 35.5 137.556 -1419.9 ENERGY: 673300 6438.4576 12200.7473 5060.7810 257.5797 -113579.5660 1171.7801 2.2003 0.0000 35162.5147 -53285.5053 308.0721 -88448.0200 -53093.2085 309.2539 -12020.2095 65.9877 455356.6397 0.3065 0.2313 SMD 673400 -9.09032 -10.9833 1.69732 0 0 -212.142 PRESSURE: 673400 -11074.4 89.5085 202.376 89.5085 -11906.5 314.317 176.365 309.719 -13781.6 GPRESSURE: 673400 648.82 140.661 144.166 -12.9654 378.639 369.93 69.5385 438.902 -1367.23 PRESSAVG: 673400 806.551 -3.4739 86.0087 -3.4739 493.36 80.0088 61.0644 84.5277 -1316.59 GPRESSAVG: 673400 810.358 -0.471554 85.2499 -8.10363 495.97 79.4709 55.0253 78.093 -1326.72 ENERGY: 673400 6450.4457 12175.3052 4982.6303 248.7159 -113711.0542 1143.7214 2.3573 0.0000 35367.6585 -53340.2199 309.8694 -88707.8784 -53146.7768 308.5416 -12254.1761 -113.2555 455291.8547 -5.5581 -6.7969 SMD 673500 -9.70623 -10.9913 2.08828 0 0 -239.374 PRESSURE: 673500 -11663.7 -325.324 32.8908 -325.324 -11493.2 92.2018 10.673 100.159 -13781.4 GPRESSURE: 673500 558.962 -204.318 12.013 -40.835 498.252 134.466 -61.1643 177.391 -1491.55 PRESSAVG: 673500 880.162 -15.4603 116.31 -15.4603 504.65 83.1669 90.7449 85.2472 -1409.98 GPRESSAVG: 673500 880.863 -3.80662 107.438 -22.4183 503.997 80.5786 91.5331 94.1699 -1404.62 ENERGY: 673500 6465.2626 12237.6940 5059.4744 244.0689 -113802.7134 1452.1898 1.7032 0.0000 34962.5340 -53379.7865 306.3200 -88342.3205 -53193.2369 308.2502 -12312.7375 -144.7787 455901.2771 -8.3877 -6.5873 SMD 673600 -9.37877 -11.1458 2.08592 0 0 -239.28 PRESSURE: 673600 -11832 -187.807 -21.4368 -187.807 -11831.1 242.394 -41.5051 252.935 -13118.6 GPRESSURE: 673600 642.685 -48.2303 44.2459 -79.2517 522.524 140.656 -7.65453 306.514 -957.078 PRESSAVG: 673600 773.842 62.5439 51.4435 62.5439 485.579 14.4396 32.1649 24.9557 -1328.28 GPRESSAVG: 673600 783.909 48.6472 48.5706 77.3471 483.297 11.8868 27.8042 16.0759 -1334.13 ENERGY: 673600 6460.9646 12187.3624 5045.4728 265.4072 -113762.7999 1196.5140 1.5683 0.0000 35277.1745 -53328.3361 309.0767 -88605.5107 -53141.7411 308.3458 -12260.5442 69.3771 455259.1902 -22.9535 -22.3087 SMD 673700 -9.80295 -11.2772 2.16917 0 0 -245.134 PRESSURE: 673700 -11720.4 -3.24368 265.194 -3.24368 -11913.4 -54.5011 245.084 -47.4207 -13587.3 GPRESSURE: 673700 334.127 45.3026 108.155 -109.832 453.84 125.606 155.71 117.139 -1432.89 PRESSAVG: 673700 664.81 10.9081 88.5138 10.9081 562.747 57.1734 70.7695 63.036 -1183.43 GPRESSAVG: 673700 650.563 12.0028 106.21 0.378863 562.464 66.6183 69.6911 68.963 -1184.08 ENERGY: 673700 6432.6603 12102.3183 5009.0925 265.7906 -113806.0450 1392.0052 2.1320 0.0000 35169.8407 -53432.2053 308.1363 -88602.0460 -53241.9498 308.6010 -12407.0241 -214.9754 455966.5395 14.7097 9.6501 SMD 673800 -9.35146 -10.9623 2.35043 0 0 -257.797 PRESSURE: 673800 -11756.5 113.033 -102.428 113.033 -11571.8 71.4094 -116.746 77.1679 -13081.2 GPRESSURE: 673800 540.265 126.808 -323.695 165.529 890.648 -57.3065 -152.659 -0.254581 -1169.63 PRESSAVG: 673800 510.729 -24.1652 85.8119 -24.1652 601.905 -12.4666 66.911 -3.29933 -1138.72 GPRESSAVG: 673800 516.889 -22.593 75.6959 -22.0751 598.509 -0.688498 82.9887 -1.91593 -1137.42 ENERGY: 673800 6395.2134 12132.8538 5027.9315 237.9678 -113580.8381 1304.9732 1.5709 0.0000 35109.3664 -53370.9611 307.6064 -88480.3275 -53182.8113 308.2205 -12136.4946 87.0958 456542.1236 -8.6964 -7.3418 SMD 673900 -9.23323 -11.0079 2.14609 0 0 -243.669 PRESSURE: 673900 -11454 -135.488 61.9746 -135.488 -11799 145.988 44.084 155.189 -12819.6 GPRESSURE: 673900 740.686 -1.87405 -76.8927 -228.974 508.146 26.4603 110.008 213.005 -1047.28 PRESSAVG: 673900 703.251 -45.0335 69.163 -45.0335 626.005 -30.4744 54.6048 -28.3369 -1345.82 GPRESSAVG: 673900 701.088 -37.5467 77.5478 -45.5229 629.437 -39.8434 40.871 -35.6681 -1343.98 ENERGY: 673900 6449.6525 12304.1861 4980.1768 264.7955 -113912.7002 1483.5718 1.3753 0.0000 35046.1596 -53382.7825 307.0527 -88428.9421 -53204.6278 308.3842 -12024.1699 67.1847 456089.2823 -5.5212 -4.4846 SMD 674000 -9.86462 -10.8884 2.46418 0 0 -265.839 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 674000 -11607.2 147.87 51.1224 147.87 -11723.2 18.0276 39.9726 16.13 -13249.5 GPRESSURE: 674000 563.107 85.0092 110.12 -29.5946 336.592 216.858 170.49 -130.259 -1205.95 PRESSAVG: 674000 589.65 -39.0822 106.314 -39.0822 564.117 -9.07577 92.1969 -3.52657 -1283.07 GPRESSAVG: 674000 602.779 -45.2878 99.5238 -49.8486 558.996 -15.482 96.4498 4.42646 -1282.71 TIMING: 674000 CPU: 15662.9, 0.0231682/step Wall: 15662.9, 0.0231682/step, 34.2761 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 674000 6442.7133 12229.3080 4978.3135 247.9910 -113616.8649 1343.5132 1.0465 0.0000 35112.2158 -53261.7636 307.6314 -88373.9794 -53072.3845 308.3660 -12193.2761 -102.0854 456589.3739 -43.1006 -40.3108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 674000 WRITING COORDINATES TO DCD FILE AT STEP 674000 WRITING COORDINATES TO RESTART FILE AT STEP 674000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 674000 FINISHED WRITING RESTART VELOCITIES SMD 674100 -9.89224 -10.9718 2.41277 0 0 -262.337 PRESSURE: 674100 -12348.8 415.948 -0.53693 415.948 -11981.3 131.818 -13.7147 136.92 -13581 GPRESSURE: 674100 -22.0229 236.356 79.3602 335.259 224.265 223.166 62.2233 119.327 -1552.01 PRESSAVG: 674100 676.862 34.8864 61.0933 34.8864 604.255 117.779 47.0763 119.684 -1164.59 GPRESSAVG: 674100 672.379 43.1497 62.3804 41.1931 599.705 118.809 44.5579 116.471 -1165.91 ENERGY: 674100 6380.0049 12429.5961 5043.4107 239.7123 -113544.7628 1096.8614 2.1789 0.0000 35037.9291 -53315.0695 306.9805 -88352.9986 -53124.5621 309.0593 -12637.0529 -449.9242 456035.4252 38.8414 35.3918 SMD 674200 -9.70686 -11.0919 2.01872 0 0 -235.028 PRESSURE: 674200 -11549.2 -42.3197 134.556 -42.3197 -11236.3 79.6281 119.565 84.6196 -13611.2 GPRESSURE: 674200 948.79 -36.37 67.5741 -91.1911 828.818 104.162 30.4243 193.018 -1233.4 PRESSAVG: 674200 631.232 -30.0792 69.2946 -30.0792 574.012 12.0994 49.5815 16.3995 -1254.59 GPRESSAVG: 674200 629.188 -38.5329 60.9592 -23.1225 574.402 18.8286 53.8568 22.0812 -1255.98 ENERGY: 674200 6366.2098 12241.5552 5005.0917 248.9230 -113812.2932 1351.2861 2.1509 0.0000 35247.5256 -53349.5509 308.8169 -88597.0765 -53165.2463 308.1673 -12132.2358 181.4025 455620.2688 -16.4487 -17.4627 SMD 674300 -10.1501 -10.5669 2.14755 0 0 -244.048 PRESSURE: 674300 -11409 322.075 176.736 322.075 -11374.3 80.7754 156.991 80.6256 -13393.6 GPRESSURE: 674300 1033.08 256.985 154.692 114.166 653.162 114.751 273.616 166.665 -998.017 PRESSAVG: 674300 725.119 -29.704 142.274 -29.704 527.983 125.678 122.461 132.348 -1232.66 GPRESSAVG: 674300 721.548 -22.9335 153.291 -35.466 520.404 121.127 116.639 126.961 -1220.55 ENERGY: 674300 6426.7701 12240.1141 4993.3956 255.4865 -113672.1809 1334.0042 2.2605 0.0000 35071.0237 -53349.1262 307.2705 -88420.1499 -53161.4460 309.4894 -12058.9830 229.4086 455163.1406 6.8153 7.1347 SMD 674400 -10.126 -10.2964 1.78119 0 0 -218.664 PRESSURE: 674400 -12085.6 -146.592 17.2015 -146.592 -11945 239.2 2.4793 247.434 -13306.3 GPRESSURE: 674400 432.757 -128.392 4.13489 -180.415 351.53 130.273 2.62844 176.32 -1015.13 PRESSAVG: 674400 718.013 6.36474 84.5652 6.36474 507.073 27.2932 68.9813 34.5547 -1106.26 GPRESSAVG: 674400 716.225 -3.96956 72.8668 11.7954 525.369 27.5746 79.0047 35.6059 -1124.37 ENERGY: 674400 6411.7820 12280.8075 5030.9368 247.5233 -113863.8128 1258.8585 1.3237 0.0000 35221.6090 -53410.9721 308.5898 -88632.5811 -53227.1119 308.3159 -12445.6202 -76.9484 455168.7648 39.6082 39.0760 SMD 674500 -9.93852 -10.924 2.25804 0 0 -251.864 PRESSURE: 674500 -11387.3 -182.721 218.481 -182.721 -10951.7 -541.148 202.798 -526.842 -13290.2 GPRESSURE: 674500 894.681 -173.277 140.182 -108.691 1095 -384.147 187.95 -470.092 -1009.03 PRESSAVG: 674500 749.111 -80.3791 97.8022 -80.3791 418.483 45.8119 83.293 54.7629 -1212.95 GPRESSAVG: 674500 746.553 -69.1618 103.49 -79.0414 415.087 44.4386 80.3224 58.9482 -1201.72 ENERGY: 674500 6415.9284 12213.2282 4998.4146 259.2064 -113921.4811 1615.6861 1.5830 0.0000 34972.8465 -53444.5878 306.4103 -88417.4343 -53255.6288 307.6308 -11876.3963 326.8837 454669.6181 -15.1171 -13.3585 SMD 674600 -9.65785 -10.969 2.42156 0 0 -263.295 PRESSURE: 674600 -10919.8 329.445 308.249 329.445 -11508 -97.537 290.587 -87.3032 -12801.1 GPRESSURE: 674600 1185.48 161.466 245.356 243.06 565.102 -167.621 168.197 -122.778 -818.994 PRESSAVG: 674600 766.842 63.7937 184.35 63.7937 356.813 90.3567 168.813 103.053 -1092.06 GPRESSAVG: 674600 768.925 50.6247 176.342 69.0628 354.039 100.517 171.502 98.2574 -1095.23 ENERGY: 674600 6344.7508 12207.2971 4976.7348 259.0704 -113812.4690 1448.0771 1.1168 0.0000 35249.4303 -53325.9917 308.8336 -88575.4220 -53143.6091 308.7147 -11742.9531 310.5291 455139.2048 10.5298 9.2438 SMD 674700 -9.31901 -11.0309 2.31472 0 0 -255.941 PRESSURE: 674700 -11658.2 577.27 237.468 577.27 -12340.8 160.38 218.074 163.327 -13335.9 GPRESSURE: 674700 549.618 350.384 10.7154 273.587 41.1781 -7.76566 49.7186 252.256 -1441.86 PRESSAVG: 674700 720.882 132.591 95.187 132.591 428.398 70.6837 79.6997 79.6715 -1147.61 GPRESSAVG: 674700 721.394 132.022 110.081 128.054 433.173 60.1998 65.9378 77.062 -1152.22 ENERGY: 674700 6559.2500 12174.2809 5045.9523 250.4401 -113375.4860 1059.2696 1.1404 0.0000 34895.1087 -53390.0439 305.7292 -88285.1526 -53210.2377 308.3349 -12444.9802 -283.6890 456123.4046 0.5551 0.7827 SMD 674800 -9.15912 -10.6855 2.25541 0 0 -251.89 PRESSURE: 674800 -11165.3 148.593 -53.2615 148.593 -12041.5 75.7527 -67.2545 76.4033 -13150.6 GPRESSURE: 674800 994.279 -29.0587 -146.038 48.6358 297.179 52.8295 -215.044 187.596 -1308.49 PRESSAVG: 674800 795.301 122.097 203.821 122.097 436.555 60.2387 187.262 57.8598 -1214.41 GPRESSAVG: 674800 791.504 119.561 205.017 115.866 442.673 56.7353 197.389 52.168 -1210.89 ENERGY: 674800 6459.6761 12298.3917 5004.4083 231.6022 -113593.2151 1294.3196 1.1962 0.0000 34967.5747 -53336.0463 306.3641 -88303.6210 -53153.6398 308.1400 -12119.1529 -5.6767 455449.1849 5.8161 7.7637 SMD 674900 -9.42593 -11.1737 1.86653 0 0 -224.94 PRESSURE: 674900 -11792.8 176.311 232.946 176.311 -12236.4 -13.2309 223.175 -7.62303 -13148.6 GPRESSURE: 674900 322.927 58.2031 284.585 90.7914 262.074 -144.488 299.136 -15.9504 -1074.22 PRESSAVG: 674900 684.561 31.2992 62.8118 31.2992 414.978 0.671845 50.8092 3.38509 -1046.18 GPRESSAVG: 674900 686.582 40.1703 52.1272 31.8997 408.389 3.96389 57.757 10.4919 -1048.1 ENERGY: 674900 6363.2096 12217.1964 4943.7858 245.3799 -113317.3714 1098.5643 1.1286 0.0000 34985.2666 -53462.8402 306.5191 -88448.1068 -53273.5937 308.1277 -12392.6226 -163.0721 456191.4938 17.7864 15.6251 SMD 675000 -9.35934 -11.0674 1.87024 0 0 -225.267 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 675000 -11559.3 -327.689 3.56618 -327.689 -12910.7 368.004 -17.2431 374.568 -13212.3 GPRESSURE: 675000 715.34 -72.7139 301.822 -125.837 163.528 303.715 13.3153 321.828 -1011.47 PRESSAVG: 675000 647.591 103.163 132.66 103.163 345.773 -32.6219 114.496 -26.8486 -1060.48 GPRESSAVG: 675000 643.157 103.13 135.839 103.121 344.017 -29.9121 109.601 -32.9124 -1055.58 TIMING: 675000 CPU: 15686.1, 0.0231638/step Wall: 15686.1, 0.0231638/step, 34.2632 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 675000 6353.2031 12254.8651 4968.2450 257.2324 -113733.7356 1203.4574 1.6119 0.0000 35219.8480 -53475.2727 308.5744 -88695.1207 -53287.3565 308.2248 -12560.7399 -44.2015 455989.9657 -22.3708 -22.8020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 675000 WRITING COORDINATES TO DCD FILE AT STEP 675000 WRITING COORDINATES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART VELOCITIES SMD 675100 -9.39405 -11.2089 1.55638 0 0 -203.531 PRESSURE: 675100 -11814.3 -114.083 101.498 -114.083 -12108.5 -6.25732 80.7209 -2.60105 -13180.3 GPRESSURE: 675100 552.378 -47.5403 140.96 213.774 371.533 -98.4386 -14.3782 77.8082 -1008.92 PRESSAVG: 675100 729.593 4.0568 68.3579 4.0568 395.099 11.151 46.9543 12.3319 -1029.97 GPRESSAVG: 675100 732.237 11.402 66.5959 10.0225 393.288 15.0765 47.0745 16.0199 -1028.47 ENERGY: 675100 6322.2224 12307.5230 5000.9651 245.6574 -113658.3931 1172.4505 1.5413 0.0000 35081.8836 -53526.1500 307.3656 -88608.0336 -53341.0089 308.0156 -12367.6751 -28.3368 455046.9663 31.5747 32.3515 SMD 675200 -9.62655 -10.978 1.46111 0 0 -196.981 PRESSURE: 675200 -12181.3 -23.7106 49.2571 -23.7106 -12017 208.937 24.0458 224.41 -13303.3 GPRESSURE: 675200 246.572 66.8062 87.4368 -72.8392 147.936 88.0606 -20.67 20.2133 -1315.91 PRESSAVG: 675200 689.718 -39.958 78.9268 -39.958 434.435 -12.082 56.4416 -1.04164 -1152.78 GPRESSAVG: 675200 690.736 -47.6877 73.9706 -45.4268 429.733 -13.2615 50.8831 6.24679 -1156.34 ENERGY: 675200 6450.6375 12113.8825 4992.6756 250.6270 -113714.2594 1221.1770 2.6263 0.0000 35241.3942 -53441.2395 308.7632 -88682.6336 -53256.9789 308.0029 -12500.5353 -307.1332 454484.8256 -9.5414 -11.9567 SMD 675300 -9.73239 -11.4584 1.70991 0 0 -214.336 PRESSURE: 675300 -11016.6 -101.161 72.5405 -101.161 -11165.7 -19.307 49.2787 -6.08145 -12698.3 GPRESSURE: 675300 1068.49 -43.2399 -35.0236 -102.321 880.626 -60.4436 68.1224 111.941 -703.167 PRESSAVG: 675300 697.515 28.6179 23.5864 28.6179 478.337 -2.27683 0.788075 11.3325 -1206.06 GPRESSAVG: 675300 705.205 36.4604 38.8063 31.8768 477.395 -16.8697 -3.07952 11.7548 -1203.1 ENERGY: 675300 6346.2649 12338.0462 4983.1225 247.7283 -113653.8370 1395.3118 2.4500 0.0000 34915.7205 -53425.1928 305.9098 -88340.9133 -53244.9789 308.5002 -11626.8804 415.3147 454503.7489 -10.0688 -6.8345 SMD 675400 -9.27617 -11.2068 1.84458 0 0 -223.763 PRESSURE: 675400 -11551.1 -113.036 -51.21 -113.036 -12031.1 -361.018 -67.8023 -349.726 -13592.1 GPRESSURE: 675400 670.859 -15.9527 -155.82 -106.621 73.4896 -100.119 15.1 63.5392 -1268.3 PRESSAVG: 675400 626.127 -33.2422 41.6746 -33.2422 444.558 -65.6881 19.6089 -49.7755 -1036.02 GPRESSAVG: 675400 628.314 -41.5829 30.2236 -43.2662 454.342 -55.9251 28.7407 -47.318 -1038.91 ENERGY: 675400 6368.0134 12242.8091 5008.9109 231.7214 -113333.1634 881.1946 2.2755 0.0000 35160.7700 -53437.4684 308.0568 -88598.2384 -53252.2469 307.5592 -12391.4299 -174.6490 455295.0891 11.5542 14.5831 SMD 675500 -9.68592 -11.1006 2.00526 0 0 -234.996 PRESSURE: 675500 -11430.4 -381.104 -119.567 -381.104 -11798.2 -215.71 -131.333 -215.229 -14064.5 GPRESSURE: 675500 1158.74 -59.9247 73.357 -132.626 364.151 11.4331 100.202 0.861792 -1849.4 PRESSAVG: 675500 803.421 -48.7499 61.593 -48.7499 396.486 -20.4875 48.1333 -17.2523 -1204.31 GPRESSAVG: 675500 799.713 -47.9105 60.7087 -36.6444 399.684 -22.419 53.3895 -30.3268 -1208.75 ENERGY: 675500 6373.8980 12392.9884 5013.4116 244.3035 -113476.1857 1142.2594 1.1039 0.0000 34865.8606 -53442.3604 305.4730 -88308.2211 -53262.8333 308.2439 -12431.0420 -108.8355 455507.3520 -1.4684 -3.1167 SMD 675600 -9.29705 -10.7771 1.8902 0 0 -227.071 PRESSURE: 675600 -11638 -230.795 23.0332 -230.795 -11314.3 -720.616 11.9132 -725.113 -13530.5 GPRESSURE: 675600 1105.63 -111.196 306.098 -23.677 852.66 -191.055 33.1444 -300.957 -1362.74 PRESSAVG: 675600 691.248 -117.144 25.0369 -117.144 557.1 -130.816 16.3742 -131.442 -1219.02 GPRESSAVG: 675600 691.61 -109.857 32.8521 -115.016 549.904 -127.477 13.4784 -126.806 -1223.23 ENERGY: 675600 6350.2319 12182.4951 4986.0198 241.8508 -113692.1962 1341.0242 1.5796 0.0000 35129.4614 -53459.5334 307.7825 -88588.9948 -53269.9812 308.1589 -12160.9339 198.5178 455596.6209 9.7758 6.0960 SMD 675700 -9.35693 -10.8785 2.39737 0 0 -262.379 PRESSURE: 675700 -11474 429.287 -190.8 429.287 -12482.8 -95.4953 -208.984 -93.4035 -13448.6 GPRESSURE: 675700 887.155 462.375 2.84669 382.704 -172.899 21.7257 -19.2237 113.499 -1360.65 PRESSAVG: 675700 641.892 -16.7163 13.6555 -16.7163 516.287 -67.0737 -1.99017 -69.3867 -1142.16 GPRESSAVG: 675700 627.586 -16.124 8.71003 -24.5739 519.83 -74.218 7.11047 -60.6633 -1131.37 ENERGY: 675700 6403.9913 12244.1795 5031.0148 253.5359 -113596.1204 1114.5911 1.3571 0.0000 35110.4865 -53436.9642 307.6162 -88547.4507 -53259.1911 307.2001 -12468.4557 -215.4647 455400.6586 5.3390 5.3474 SMD 675800 -9.30476 -10.931 2.10915 0 0 -242.422 PRESSURE: 675800 -10587 -104.083 165.251 -104.083 -11640.6 -45.9927 152.964 -31.2774 -12451 GPRESSURE: 675800 1492.65 -73.8366 91.459 -38.0241 770.55 -131.16 81.8358 30.7983 -196.167 PRESSAVG: 675800 776.936 83.0913 181.887 83.0913 383.462 -69.0701 166.138 -62.2932 -1165.9 GPRESSAVG: 675800 774.016 85.0742 180.409 67.9048 395.307 -61.7553 141.337 -67.9 -1161.37 ENERGY: 675800 6292.1612 12110.4221 5037.3395 253.7941 -113944.1435 1558.4006 1.9476 0.0000 35275.2212 -53414.8573 309.0595 -88690.0785 -53228.4495 308.0168 -11559.5227 689.0114 454056.9040 -1.8325 2.6505 SMD 675900 -9.45861 -11.0694 2.03691 0 0 -237.473 PRESSURE: 675900 -11873.3 -187.733 -141.144 -187.733 -12041.6 -319.47 -150.91 -311.15 -13205.9 GPRESSURE: 675900 234.155 -47.9344 -11.4911 -162.7 248.19 -127.439 -66.5537 -176.554 -1116.9 PRESSAVG: 675900 754.029 36.208 60.848 36.208 539.709 -137.812 51.2068 -121.981 -1268.51 GPRESSAVG: 675900 761.876 20.9775 50.9692 57.2147 529.108 -149.123 56.4621 -118.491 -1270.99 ENERGY: 675900 6391.3469 12104.7690 5011.8257 228.6260 -113516.1270 1265.5615 0.9643 0.0000 35106.2682 -53406.7652 307.5793 -88513.0335 -53223.7848 308.0132 -12373.6121 -211.5173 455035.6684 8.4105 6.6644 SMD 676000 -9.08885 -10.9621 1.92908 0 0 -230.051 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 676000 -11215.8 -154.27 39.3935 -154.27 -11714 -248.194 24.927 -238.214 -13247.2 GPRESSURE: 676000 733.193 -57.3425 69.2714 -58.5414 621.957 -77.0451 169.3 11.3794 -1080.97 PRESSAVG: 676000 737.748 11.7207 83.2832 11.7207 437.438 -85.3557 73.7539 -79.6694 -1192.33 GPRESSAVG: 676000 734.872 21.0586 95.6395 4.01186 436.566 -78.131 81.6988 -76.9279 -1194.25 TIMING: 676000 CPU: 15709.3, 0.0232135/step Wall: 15709.3, 0.0232135/step, 34.3301 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 676000 6315.6244 12073.2444 5061.2596 227.7720 -113429.1856 1249.0652 0.7019 0.0000 35136.9709 -53364.5471 307.8483 -88501.5180 -53182.4833 307.6612 -12059.0118 91.3943 455426.2254 -5.7135 -7.6052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 676000 WRITING COORDINATES TO DCD FILE AT STEP 676000 WRITING COORDINATES TO RESTART FILE AT STEP 676000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 676000 FINISHED WRITING RESTART VELOCITIES SMD 676100 -9.29589 -11.1445 1.9979 0 0 -234.901 PRESSURE: 676100 -10860.7 -114.371 640.797 -114.371 -12401.3 -224.297 628.567 -211.09 -13311 GPRESSURE: 676100 1099.05 -113.095 219.303 -43.0571 447.289 -65.9916 301.123 5.57222 -943.421 PRESSAVG: 676100 689.997 19.4802 155.188 19.4802 434.769 -16.9002 145.417 -9.60852 -1163.9 GPRESSAVG: 676100 691.16 20.6299 154.055 12.7924 439.584 -7.44382 136.082 -16.6573 -1166.17 ENERGY: 676100 6371.3590 12190.7216 5041.2525 265.0115 -113931.9951 1511.0715 0.9860 0.0000 35166.0696 -53385.5234 308.1032 -88551.5930 -53199.7484 308.7032 -12190.9824 200.9717 455723.2442 -13.0457 -11.8076 SMD 676200 -9.39744 -11.0099 2.14511 0 0 -245.199 PRESSURE: 676200 -11323 429.977 295.874 429.977 -12554.8 -280.373 272.618 -256.301 -13632.6 GPRESSURE: 676200 493.197 327.893 14.1966 217.949 -144.364 -168.792 73.6882 -275.136 -1411.26 PRESSAVG: 676200 829.604 83.4073 160.326 83.4073 332.912 -142.605 143.515 -124.233 -1267.84 GPRESSAVG: 676200 830.523 67.8176 157.434 93.1209 332.1 -152.744 143.9 -120.951 -1266.04 ENERGY: 676200 6379.7035 12314.2661 4918.8498 246.0225 -113177.6127 1000.1078 2.8698 0.0000 34967.4197 -53348.3736 306.3628 -88315.7933 -53161.8775 307.2436 -12503.4933 -354.1430 456473.9234 -35.1088 -34.4715 LDB: ============= START OF LOAD BALANCING ============== 15758.4 LDB: ============== END OF LOAD BALANCING =============== 15758.4 SMD 676300 -9.29474 -10.967 2.15248 0 0 -245.78 PRESSURE: 676300 -11210.1 293.627 141.418 293.627 -11946.4 -241.016 122.961 -219.394 -13697.9 GPRESSURE: 676300 730.01 364.713 305.376 318.706 483.836 -164.282 98.0322 -181.87 -1460.51 PRESSAVG: 676300 839.852 31.314 74.7453 31.314 374.492 -62.8576 57.2265 -39.3456 -1235.34 GPRESSAVG: 676300 849.323 60.0474 78.5704 28.4516 370.845 -59.7716 73.7247 -35.3595 -1242.28 ENERGY: 676300 6392.0413 12183.3082 5048.7937 227.5423 -113654.5305 1325.4934 2.7626 0.0000 35141.2342 -53333.3548 307.8856 -88474.5890 -53144.8214 307.1998 -12284.8206 -82.2198 455185.6797 -7.0001 -7.3720 LDB: ============= START OF LOAD BALANCING ============== 15760.7 LDB: TIME 15760.7 LOAD: AVG 1.53367 MAX 1.58314 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25122 LDB: TIME 15760.7 LOAD: AVG 1.53367 MAX 1.58314 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25122 LDB: ============== END OF LOAD BALANCING =============== 15760.7 SMD 676400 -9.35833 -10.5399 2.01246 0 0 -236.122 PRESSURE: 676400 -11130.3 105.914 112.95 105.914 -11433.8 -129.805 88.8301 -118.134 -13087 GPRESSURE: 676400 1072.64 99.4368 141.665 -0.335796 927.728 3.60178 45.4912 37.0464 -798.239 PRESSAVG: 676400 815.637 68.5864 88.259 68.5864 442.748 -41.6887 66.0213 -26.234 -1212.34 GPRESSAVG: 676400 811.495 60.8482 87.5624 63.8818 435.719 -43.1024 54.3999 -31.0455 -1207.46 ENERGY: 676400 6373.1655 12159.2056 5030.3967 249.8653 -113691.0918 1403.9772 2.8930 0.0000 35157.6387 -53313.9498 308.0294 -88471.5884 -53125.9851 308.8436 -11883.7273 400.7099 454569.8308 15.3468 13.2500 SMD 676500 -9.12729 -11.1065 1.86882 0 0 -226.211 PRESSURE: 676500 -11547.6 -99.118 291.841 -99.118 -11687.8 77.9575 278.946 75.8428 -13534.3 GPRESSURE: 676500 593.591 -29.3929 491.394 15.6833 579.141 100.84 282.194 9.56594 -1390.58 PRESSAVG: 676500 747.599 32.1546 122.221 32.1546 444.556 -25.4548 101.16 -21.6567 -1313.62 GPRESSAVG: 676500 746.178 36.6278 121.151 34.7813 452.269 -15.8205 92.9653 -24.6795 -1316.48 ENERGY: 676500 6362.9751 12109.4361 5051.8430 237.1243 -113510.9245 1264.7583 1.9411 0.0000 35114.8994 -53367.9472 307.6549 -88482.8466 -53183.5667 308.4336 -12256.5673 -72.6172 454547.0213 -40.4875 -39.3442 SMD 676600 -9.40053 -10.9262 1.74774 0 0 -217.868 PRESSURE: 676600 -11445.3 -4.02677 281.111 -4.02677 -12046.9 9.97759 279.816 16.6355 -13295.7 GPRESSURE: 676600 596.404 96.3675 162.374 88.9675 -76.2118 -7.35585 41.0501 4.69131 -1485.75 PRESSAVG: 676600 736.929 73.3051 115.378 73.3051 344.81 -47.9135 106.027 -41.7536 -1065.44 GPRESSAVG: 676600 734.94 66.2398 110.79 72.57 340.413 -61.0857 111.862 -40.0676 -1065.4 ENERGY: 676600 6321.0006 12226.3529 4989.1916 233.7209 -113094.7546 998.8735 0.4968 0.0000 35024.6813 -53300.4370 306.8645 -88325.1183 -53114.1501 308.0728 -12262.6502 -321.8518 456396.4805 5.4342 3.3178 SMD 676700 -9.39023 -10.8349 1.94852 0 0 -231.887 PRESSURE: 676700 -11194.7 184.117 137.569 184.117 -11033.6 -354.41 131.952 -356.426 -12884.9 GPRESSURE: 676700 1136.01 201.519 -28.835 220.832 1065.2 -119.812 -17.3999 16.2114 -727.506 PRESSAVG: 676700 760.216 61.7469 39.869 61.7469 491.651 -78.0837 40.8471 -75.406 -1248.52 GPRESSAVG: 676700 761.741 60.7083 42.9435 63.9752 502.305 -77.6605 44.1503 -78.2655 -1245.07 ENERGY: 676700 6302.2318 12272.1952 5049.0061 249.4185 -113485.6149 1343.5193 0.5997 0.0000 34982.7948 -53285.8494 306.4975 -88268.6442 -53105.9496 307.8657 -11704.3937 491.2361 454837.6986 1.1142 6.3268 SMD 676800 -9.22886 -11.0666 1.77557 0 0 -219.941 PRESSURE: 676800 -11857.3 276.76 182.25 276.76 -11702.2 -422.732 167.334 -419.599 -13669.9 GPRESSURE: 676800 649.915 -14.2755 25.4523 19.4945 349.204 -182.81 22.94 -188.656 -1402.68 PRESSAVG: 676800 826.784 109.189 66.6055 109.189 401.639 -139.147 56.3527 -139.262 -1228.08 GPRESSAVG: 676800 833.907 99.3155 78.258 111.486 395.411 -143.683 53.1928 -127.309 -1229.13 ENERGY: 676800 6423.6088 12194.9769 5047.7702 231.4855 -113370.6340 1168.6544 0.8270 0.0000 35070.1892 -53233.1220 307.2632 -88303.3112 -53054.7377 307.7753 -12409.7863 -134.5218 456042.7511 0.1132 0.0625 SMD 676900 -9.40564 -11.1631 1.96647 0 0 -233.274 PRESSURE: 676900 -11161.5 176.2 455.969 176.2 -11477.4 -598.164 436.901 -583.806 -12927.1 GPRESSURE: 676900 1124.42 146.022 280.134 183.472 649.323 -378.131 211.838 -270.061 -664.987 PRESSAVG: 676900 860.991 111.722 107.41 111.722 420.788 32.8683 91.5749 41.2681 -1210.25 GPRESSAVG: 676900 848.768 120.052 99.9819 106.231 417.657 42.9173 97.2571 39.1433 -1213.32 ENERGY: 676900 6363.8832 12232.7988 5027.6203 246.6008 -113373.2838 1212.2032 1.4078 0.0000 35167.9722 -53120.7975 308.1199 -88288.7696 -52938.3282 308.5135 -11855.3264 369.5857 455218.8064 23.8418 17.7018 SMD 677000 -9.30734 -11.2155 1.86744 0 0 -226.463 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 677000 -11296.5 -57.2268 211.313 -57.2268 -11998.7 -90.5676 206.91 -76.8395 -13450 GPRESSURE: 677000 721.868 -179.037 267.799 52.5022 337.744 22.1135 56.1685 103.94 -1223.53 PRESSAVG: 677000 807.264 22.4761 86.3549 22.4761 376.359 -51.5008 74.4492 -39.1262 -1293.91 GPRESSAVG: 677000 813.213 24.1198 84.0634 38.8049 372.68 -54.3919 69.0167 -38.4481 -1291.7 TIMING: 677000 CPU: 15732.5, 0.0232391/step Wall: 15732.5, 0.0232391/step, 34.3615 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 677000 6403.1683 12240.2219 5046.9760 251.9336 -113407.5143 1277.3647 1.6406 0.0000 35120.1723 -53066.0369 307.7011 -88186.2092 -52887.8362 308.5433 -12248.3699 -54.6377 454937.8925 -36.7625 -35.2709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 677000 WRITING COORDINATES TO DCD FILE AT STEP 677000 WRITING COORDINATES TO RESTART FILE AT STEP 677000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 677000 FINISHED WRITING RESTART VELOCITIES SMD 677100 -9.13141 -11.1956 1.98974 0 0 -235.029 PRESSURE: 677100 -11395.8 84.2766 64.3176 84.2766 -11654.1 -685.074 64.7939 -683.625 -13151.1 GPRESSURE: 677100 724.333 117.232 41.0779 177.467 780.462 -261.914 159.224 -212.049 -1080.76 PRESSAVG: 677100 758.71 4.53112 79.6054 4.53112 497.209 20.9425 74.2658 33.39 -1321.51 GPRESSAVG: 677100 770.4 -13.1479 86.6585 5.79932 496.496 22.8245 72.0784 27.5072 -1320.7 ENERGY: 677100 6320.1865 12131.1680 5110.7324 226.8589 -113286.2515 1102.4265 1.5635 0.0000 35323.3252 -53069.9906 309.4810 -88393.3157 -52879.7258 309.0238 -12066.9956 141.3448 454514.3134 -21.8631 -17.9348 SMD 677200 -9.5878 -10.906 1.68669 0 0 -214.043 PRESSURE: 677200 -11516 -353.148 235.173 -353.148 -11295.3 -218.955 223.877 -204.687 -13392.9 GPRESSURE: 677200 900.332 -173.8 46.942 -168.43 808.7 3.90978 103.37 -106.375 -1320.73 PRESSAVG: 677200 737.599 32.8616 11.8342 32.8616 511.554 -30.7109 3.15295 -22.4267 -1237.83 GPRESSAVG: 677200 722.437 36.6313 -1.23646 24.799 512.063 -38.8446 15.3595 -17.6854 -1229.6 ENERGY: 677200 6313.2435 12193.4920 5085.2054 236.0592 -113379.4882 1195.1021 1.0814 0.0000 35388.4318 -52966.8728 310.0514 -88355.3046 -52775.1612 309.4295 -12068.0497 129.4337 454650.4808 3.7740 1.6341 SMD 677300 -9.25787 -11.104 2.07474 0 0 -241.074 PRESSURE: 677300 -11299.9 -284.063 123.787 -284.063 -12007.7 94.5718 127.955 109.573 -13273.8 GPRESSURE: 677300 694.601 -73.8481 45.2195 -251.455 211.726 69.582 -12.0344 167.337 -1332.73 PRESSAVG: 677300 676.632 16.9903 128.603 16.9903 580.314 -73.0392 126.277 -56.9654 -1236.99 GPRESSAVG: 677300 676.946 12.8882 142.904 15.1884 580.385 -75.7527 113.421 -64.5506 -1238.06 ENERGY: 677300 6419.3161 12156.3721 5083.0368 245.6459 -113353.5097 1151.7417 0.6821 0.0000 35314.9722 -52981.7429 309.4078 -88296.7151 -52794.8771 308.8876 -12193.8081 -142.1347 455965.1713 6.6528 6.4230 SMD 677400 -9.28754 -10.7593 1.83657 0 0 -224.596 PRESSURE: 677400 -11151 -105.92 322.858 -105.92 -11461.9 -296.435 325.407 -277.659 -12913.4 GPRESSURE: 677400 913.029 -92.937 216.656 -45.0589 917.664 -166.917 147.731 -243.941 -1160.71 PRESSAVG: 677400 721.146 -31.8171 123.228 -31.8171 513.257 -83.4115 128.476 -69.4648 -1265.16 GPRESSAVG: 677400 727.979 -15.3536 121.73 -22.3153 517.269 -81.1157 130.164 -70.8318 -1262.16 ENERGY: 677400 6347.4874 12159.3131 5074.0180 238.7735 -113394.2178 1203.6916 1.1004 0.0000 35453.4959 -52916.3378 310.6215 -88369.8337 -52723.2577 309.5654 -11842.0873 223.3272 455496.5137 -10.2526 -5.6380 SMD 677500 -9.68467 -11.1771 1.73467 0 0 -217.585 PRESSURE: 677500 -11821.3 -2.65704 389.985 -2.65704 -12130.5 -23.5446 395.213 -8.48895 -13845.7 GPRESSURE: 677500 117.264 -139.589 325.631 -125.991 239.574 41.4207 256.106 125.579 -1851.31 PRESSAVG: 677500 705.851 -38.0477 166.299 -38.0477 608.303 -60.4647 170.505 -42.3399 -1274.48 GPRESSAVG: 677500 699.857 -36.9957 170.709 -37.0665 604.566 -56.8335 171.82 -43.7746 -1275.48 ENERGY: 677500 6455.6386 12193.8109 5056.5528 242.6875 -112993.3335 1001.9214 0.8244 0.0000 35221.8719 -52820.0260 308.5921 -88041.8979 -52631.7137 308.4843 -12599.1632 -498.1587 457124.2726 13.2243 9.6476 SMD 677600 -9.40013 -11.0769 2.07258 0 0 -241.132 PRESSURE: 677600 -11729 -109.828 116.425 -109.828 -11712.5 -413.447 115.48 -403.887 -13234.4 GPRESSURE: 677600 558.768 -135.615 137.672 28.1317 716.492 -286.667 -69.8434 -230.697 -958.839 PRESSAVG: 677600 616.595 -37.5235 151.57 -37.5235 617.292 -95.8142 151.156 -83.4197 -1201.54 GPRESSAVG: 677600 620.229 -47.9853 135.948 -47.9725 619.028 -97.5846 157.696 -74.1115 -1201.89 ENERGY: 677600 6410.1286 12168.7784 5078.8320 246.4483 -113333.1091 1334.6539 0.5218 0.0000 35343.3280 -52750.4181 309.6563 -88093.7462 -52568.0216 309.7329 -12225.3134 105.4739 456111.4666 10.7821 12.4553 SMD 677700 -9.39782 -11.2421 1.75164 0 0 -218.903 PRESSURE: 677700 -12019.9 137.552 140.999 137.552 -11869.4 -178.335 144.33 -166.332 -13486.4 GPRESSURE: 677700 243.865 60.5422 82.0941 164.671 374.499 -15.6514 130.118 -26.848 -1468.31 PRESSAVG: 677700 597.51 -25.0415 143.193 -25.0415 656.432 -16.9007 148.184 -12.9542 -1180.41 GPRESSAVG: 677700 597.781 -27.9717 146.848 -12.6596 650.764 -18.7691 146.81 -15.1103 -1188.26 ENERGY: 677700 6470.1930 12294.3043 5058.2378 241.6175 -113124.9963 1024.5205 2.1736 0.0000 35269.8511 -52764.0987 309.0125 -88033.9497 -52582.0281 309.8706 -12458.5926 -283.3163 456579.7049 24.5115 20.0957 SMD 677800 -9.31888 -11.3574 1.85655 0 0 -226.262 PRESSURE: 677800 -11052.3 22.5148 432.665 22.5148 -11695.1 -22.2001 444.171 -16.06 -12833.6 GPRESSURE: 677800 1124.74 19.6849 286.14 -37.6418 665.125 43.2514 307.747 138.397 -758.882 PRESSAVG: 677800 703.176 39.0638 139.531 39.0638 591.396 44.2005 147.197 52.1537 -1332.57 GPRESSAVG: 677800 694.413 51.2137 144.071 37.4465 599.055 50.0352 144.077 50.9055 -1330.92 ENERGY: 677800 6444.5419 12201.2729 5038.9722 250.0481 -113284.4781 1279.3875 2.2260 0.0000 35338.8976 -52729.1319 309.6174 -88068.0296 -52550.5641 310.0182 -11860.3221 343.6615 455569.2021 -12.6657 -12.4831 SMD 677900 -9.40978 -11.2692 1.70138 0 0 -215.55 PRESSURE: 677900 -11068.2 58.1583 199.327 58.1583 -11763.8 -332.302 209.64 -317.729 -12829.1 GPRESSURE: 677900 1095.72 11.947 325.688 36.2643 497.121 -121.82 317.287 -253.825 -872.503 PRESSAVG: 677900 556.541 86.9365 114.76 86.9365 506.214 -12.8247 126.965 -5.57621 -1098.49 GPRESSAVG: 677900 562.948 88.0844 107.924 84.2076 506.51 -21.2676 130.86 3.99585 -1096.73 ENERGY: 677900 6399.9117 12309.7322 5025.6934 234.4623 -113312.2996 1232.1162 1.7843 0.0000 35314.9911 -52793.6084 309.4080 -88108.5995 -52611.4640 310.3399 -11886.9987 240.1112 456138.9460 -11.9115 -9.0923 SMD 678000 -9.42233 -11.1658 1.7626 0 0 -219.873 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 678000 -12524.6 -42.1377 553.713 -42.1377 -12189.4 -291.133 563.164 -269.976 -13068.7 GPRESSURE: 678000 -172.879 52.661 189.127 -33.208 -37.599 -211.371 263.283 -88.9469 -1265.86 PRESSAVG: 678000 704.181 110.273 130.958 110.273 517.407 -41.7788 144.167 -25.776 -1085.61 GPRESSAVG: 678000 708.873 103.987 129.298 111.787 515.418 -36.6769 133.562 -34.1211 -1083.04 TIMING: 678000 CPU: 15755.7, 0.0231422/step Wall: 15755.7, 0.0231422/step, 34.212 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 678000 6450.2949 12364.6570 5032.8577 248.9060 -113109.5215 997.2339 1.8411 0.0000 35225.4417 -52788.2892 308.6234 -88013.7309 -52599.5248 310.4041 -12594.2367 -492.1122 456360.2483 45.3256 47.0841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 678000 WRITING COORDINATES TO DCD FILE AT STEP 678000 WRITING COORDINATES TO RESTART FILE AT STEP 678000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 678000 FINISHED WRITING RESTART VELOCITIES SMD 678100 -9.39531 -10.9218 1.49166 0 0 -201.118 PRESSURE: 678100 -12018 42.7903 616.49 42.7903 -11660 -173.664 620.075 -151.319 -12793.6 GPRESSURE: 678100 631.378 -17.9336 288.807 -40.8453 675.508 -40.5484 262.909 -44.8388 -751.628 PRESSAVG: 678100 594.071 9.97313 233.533 9.97313 544.005 -74.8993 240.307 -55.3667 -1173.66 GPRESSAVG: 678100 601.731 10.6045 236.849 3.51209 538.106 -74.1529 238.179 -63.9352 -1176.9 ENERGY: 678100 6370.9784 12230.3597 5031.1448 238.3284 -113824.9048 1537.8066 1.0025 0.0000 35576.5461 -52838.7384 311.6996 -88415.2845 -52646.7056 310.2666 -12157.2468 185.0858 454262.6182 -11.8618 -12.3538 SMD 678200 -9.21106 -11.0762 2.14829 0 0 -246.809 PRESSURE: 678200 -11821.1 10.4789 514.225 10.4789 -11646.1 -343.635 516.442 -328 -13183.5 GPRESSURE: 678200 813.427 -46.5206 300.028 -78.8388 702.887 -156.429 304.983 -58.6593 -1228.99 PRESSAVG: 678200 650.217 -81.5966 240.645 -81.5966 500.6 -22.8136 242.127 -4.34341 -1176.17 GPRESSAVG: 678200 640.883 -85.2054 246.806 -80.022 507.405 -19.9203 244.847 0.273855 -1178.35 ENERGY: 678200 6353.3034 12349.9231 4996.5306 248.2759 -113550.7574 1347.2033 0.9960 0.0000 35377.6581 -52876.8670 309.9570 -88254.5251 -52690.9798 310.5944 -12216.9033 95.7750 454898.1780 -8.4529 -10.0221 SMD 678300 -9.27358 -10.4588 1.99846 0 0 -236.469 PRESSURE: 678300 -12033.3 106.8 240.27 106.8 -11474.7 -113.519 227.888 -100.244 -13443.8 GPRESSURE: 678300 757.993 77.837 -48.5581 181.246 762.535 -86.5047 103.912 17.6495 -1255.4 PRESSAVG: 678300 573.797 -84.0849 196.834 -84.0849 599.256 -116.008 190.502 -99.0322 -1120.71 GPRESSAVG: 678300 577.166 -79.1819 198.742 -74.7971 595.65 -125.196 196.76 -97.848 -1127.64 ENERGY: 678300 6433.2073 12340.0799 5070.2954 238.0747 -113322.5679 1190.1210 0.8739 0.0000 35249.8316 -52800.0841 308.8371 -88049.9157 -52617.6366 310.4078 -12317.2552 88.3748 455069.1285 17.4481 15.0594 SMD 678400 -9.58085 -10.6735 2.02537 0 0 -238.408 PRESSURE: 678400 -11312.2 81.1131 226.77 81.1131 -11108.5 58.5442 212.523 65.1726 -13191.5 GPRESSURE: 678400 1063.33 109.965 75.0015 203.315 831.677 -6.94215 109.783 145.256 -1034.71 PRESSAVG: 678400 703.975 -15.0974 208.577 -15.0974 511.477 17.7538 197.978 28.8512 -1207.7 GPRESSAVG: 678400 695.185 -13.4194 200.103 -27.2432 509.022 26.2357 193.545 30.6255 -1205.68 ENERGY: 678400 6369.9318 12313.3877 5027.8945 266.6091 -113693.0799 1533.8517 0.8232 0.0000 35348.0624 -52832.5196 309.6977 -88180.5819 -52646.3835 309.8985 -11870.7465 286.7669 454251.9922 2.5824 -0.4916 SMD 678500 -9.57719 -10.8446 1.67375 0 0 -214.047 PRESSURE: 678500 -12130.2 162.253 -62.0172 162.253 -11056.6 256.305 -74.2782 261.943 -13062.2 GPRESSURE: 678500 54.467 175.48 18.4646 29.3339 641.721 56.6852 52.8325 29.2995 -1418.25 PRESSAVG: 678500 673.531 -36.2657 114.736 -36.2657 568.22 111.381 101.284 117.245 -1195.75 GPRESSAVG: 678500 678.379 -41.2401 113.621 -32.732 565.964 112.761 102.212 110.882 -1197.4 ENERGY: 678500 6422.0922 12285.7443 5021.8740 254.1421 -113156.0171 1050.6527 0.7920 0.0000 35334.6943 -52786.0257 309.5806 -88120.7199 -52598.1774 309.7729 -12082.9961 -240.6890 454867.5991 15.3349 15.6478 SMD 678600 -9.52418 -11.0025 1.85119 0 0 -226.446 PRESSURE: 678600 -11212.1 187.734 448.442 187.734 -11322.8 135.828 435.73 141.404 -13187.8 GPRESSURE: 678600 1017.62 296.302 165.122 318.406 870.801 4.82414 432.921 55.2566 -1164.23 PRESSAVG: 678600 771.872 16.7372 85.4903 16.7372 539.006 68.457 72.9997 74.3958 -1306.7 GPRESSAVG: 678600 779.097 10.3019 90.5158 20.6202 549.846 62.787 67.253 79.1374 -1297.48 ENERGY: 678600 6415.5524 12259.6168 4986.5939 250.5855 -113344.5699 1202.2131 0.7664 0.0000 35476.2901 -52752.9516 310.8212 -88229.2417 -52564.2873 310.5674 -11907.5456 241.3978 454133.4927 1.3935 10.4880 SMD 678700 -9.37459 -11.0092 2.04232 0 0 -239.794 PRESSURE: 678700 -11137.3 -69.946 29.2043 -69.946 -11408.2 -45.4294 20.9622 -43.945 -13526 GPRESSURE: 678700 982.747 -84.3328 56.1114 -0.81917 716.91 -18.7834 12.0542 -89.3335 -1384.03 PRESSAVG: 678700 752.436 52.8409 125.011 52.8409 659.533 -39.9715 115.127 -34.7896 -1358.88 GPRESSAVG: 678700 744.764 47.3647 123.103 49.3907 659.232 -36.6575 124.168 -32.589 -1349.73 ENERGY: 678700 6452.9146 12329.6520 5078.9794 241.7831 -113036.9085 1044.0648 2.0217 0.0000 35135.4045 -52752.0882 307.8346 -87887.4927 -52570.7859 310.0732 -12023.8178 105.2083 455186.6307 17.6953 18.0876 SMD 678800 -9.23334 -11.1504 2.04279 0 0 -239.896 PRESSURE: 678800 -11879.5 84.699 427.901 84.699 -11796.4 -35.821 426.703 -42.6145 -13321.3 GPRESSURE: 678800 428.12 -12.7798 207.25 80.2977 596.022 -1.61449 235.59 90.5558 -1438.73 PRESSAVG: 678800 704.807 -42.6253 152.292 -42.6253 671.894 -4.93269 149.512 -8.80421 -1357.85 GPRESSAVG: 678800 704.457 -36.7886 156.194 -50.9041 673.926 -6.87875 145.77 -15.9369 -1363.53 ENERGY: 678800 6431.5397 12312.4483 5089.1241 264.2908 -113496.9605 1187.4110 1.5399 0.0000 35335.9830 -52874.6237 309.5919 -88210.6068 -52689.9756 310.3372 -12332.4166 -138.1951 454531.3392 6.2827 4.9521 SMD 678900 -9.88833 -11.0942 1.84126 0 0 -225.964 PRESSURE: 678900 -11563.3 149.806 659.398 149.806 -11813.7 84.4751 650.136 100.236 -13722.1 GPRESSURE: 678900 868.144 5.29268 445.527 128.96 857.504 92.5486 341.618 161.663 -1606.84 PRESSAVG: 678900 635.851 29.3833 207.291 29.3833 716.24 4.30972 199.631 9.9422 -1379.35 GPRESSAVG: 678900 644.167 30.7405 207.625 30.1408 713.663 2.8296 199.426 21.2387 -1388.7 ENERGY: 678900 6510.8523 12196.1341 5067.6196 247.4747 -113501.3094 1444.7167 1.5914 0.0000 35170.7799 -52862.1406 308.1445 -88032.9205 -52682.7639 310.0327 -12366.3666 39.6019 454516.7678 -9.0850 -10.2907 SMD 679000 -9.18436 -10.9407 1.90976 0 0 -230.793 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 679000 -11784.8 174.058 468.381 174.058 -12206.3 -119.81 460.071 -103.964 -13844.9 GPRESSURE: 679000 595.766 -106.207 336.053 -48.7887 266.688 8.47798 291.024 -236.11 -1425.78 PRESSAVG: 679000 774.632 -53.0887 147.498 -53.0887 600.964 -31.185 140.385 -11.257 -1309.31 GPRESSAVG: 679000 764.066 -34.1989 144.482 -60.2781 597.018 -25.8705 147.008 -13.9103 -1304.03 TIMING: 679000 CPU: 15778.9, 0.0231884/step Wall: 15778.9, 0.0231884/step, 34.2738 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 679000 6396.6410 12327.0292 5053.8224 244.3775 -113147.1869 1029.7413 1.5964 0.0000 35298.7795 -52795.1996 309.2660 -88093.9791 -52613.5326 309.6324 -12611.9947 -187.7752 454712.0370 22.0958 19.0186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 679000 WRITING COORDINATES TO DCD FILE AT STEP 679000 WRITING COORDINATES TO RESTART FILE AT STEP 679000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 679000 FINISHED WRITING RESTART VELOCITIES SMD 679100 -9.02027 -10.6046 2.1008 0 0 -244.135 PRESSURE: 679100 -11637 152.626 -44.355 152.626 -11779.8 -115.429 -55.7376 -101.37 -13353.2 GPRESSURE: 679100 826.714 51.833 75.5582 -34.2564 712.082 -160.665 42.4813 -74.7151 -1108.11 PRESSAVG: 679100 781.523 1.64323 60.2971 1.64323 548.836 8.07371 51.6033 20.3879 -1318.69 GPRESSAVG: 679100 773.339 -15.1528 61.1184 13.1311 553.841 7.21321 53.4703 18.4645 -1313.14 ENERGY: 679100 6449.3791 12205.5531 5109.4875 244.9223 -113326.2148 1231.0718 1.4151 0.0000 35332.6934 -52751.6926 309.5631 -88084.3860 -52574.1415 310.0494 -12256.7031 143.5601 453572.4993 3.8899 4.6815 SMD 679200 -9.64339 -11.0257 1.92208 0 0 -231.787 PRESSURE: 679200 -11397.6 -146.452 169.383 -146.452 -11656.3 369.123 163.607 374.945 -13941.9 GPRESSURE: 679200 797.999 -55.0014 326.749 139.027 718.181 163.788 69.3536 195.015 -1652.02 PRESSAVG: 679200 719.758 -44.7171 -40.2857 -44.7171 630.982 0.0356527 -50.5162 9.12411 -1380.4 GPRESSAVG: 679200 729.661 -37.6779 -38.8117 -45.9883 629.507 2.60923 -59.7994 11.105 -1388.17 ENERGY: 679200 6374.6076 12322.4992 5084.0012 249.6301 -113449.6757 1073.4482 1.0060 0.0000 35518.6882 -52825.7952 311.1927 -88344.4834 -52635.9966 311.1463 -12331.9205 -45.2814 454242.2316 -9.8868 -9.6673 SMD 679300 -9.27854 -10.9334 1.78103 0 0 -222.057 PRESSURE: 679300 -11026.5 117.266 -196.491 117.266 -11333 458.799 -199.574 475.045 -13881.4 GPRESSURE: 679300 1179.24 99.9623 -149.473 223.324 865.188 346.918 -162.115 278.655 -1505.69 PRESSAVG: 679300 748.622 1.03146 179.83 1.03146 648.126 207.079 174.204 218.037 -1499.95 GPRESSAVG: 679300 748.606 4.11887 176.933 -1.80546 647.051 201.035 180.848 203.431 -1492.27 ENERGY: 679300 6398.5400 12415.5698 5023.5274 244.3101 -113618.2751 1338.1759 0.8304 0.0000 35368.1679 -52829.1534 309.8739 -88197.3213 -52642.6968 311.6500 -12080.3084 179.5784 453904.7329 -34.4021 -32.2032 SMD 679400 -9.29878 -10.7642 2.33656 0 0 -260.724 PRESSURE: 679400 -12100 -146.154 -177.373 -146.154 -12475.7 527.838 -180.685 541.415 -14198 GPRESSURE: 679400 376.59 -168.018 -220.521 69.8956 -269.208 557.89 -263.661 534.33 -1941.75 PRESSAVG: 679400 811.325 28.7405 -45.1909 28.7405 612.39 159.674 -45.2679 172.609 -1325.29 GPRESSAVG: 679400 804.015 30.1193 -30.7317 36.7692 622.093 163.194 -56.0264 179.4 -1340.24 ENERGY: 679400 6444.4311 12422.5805 5030.1409 231.1862 -113076.5648 788.0238 1.1288 0.0000 35317.2518 -52841.8217 309.4278 -88159.0735 -52651.4699 311.0810 -12924.5558 -611.4573 456220.8679 32.8079 28.6235 SMD 679500 -9.70409 -11.2489 1.80128 0 0 -223.603 PRESSURE: 679500 -12021.2 -181.54 -47.5288 -181.54 -12113.7 366.055 -48.2305 377.738 -13600.8 GPRESSURE: 679500 222.568 -176.47 20.6732 -75.4009 156.621 257.19 -2.57959 252.208 -1293.37 PRESSAVG: 679500 633.901 -62.1618 44.7598 -62.1618 611.498 188.688 41.4875 198.859 -1249.19 GPRESSAVG: 679500 638.852 -63.6554 34.8106 -62.9563 600.177 187.422 56.3395 198.193 -1243.75 ENERGY: 679500 6365.4581 12251.2331 5053.1701 251.2613 -113144.2775 1069.5226 0.9474 0.0000 35363.6090 -52789.0760 309.8339 -88152.6850 -52593.6931 310.0637 -12578.5324 -304.7288 455360.1285 -1.2636 -1.5727 SMD 679600 -9.24186 -10.8959 2.30139 0 0 -258.419 PRESSURE: 679600 -11255.4 -7.60383 194.664 -7.60383 -11475 257.57 192.433 270.953 -13006.4 GPRESSURE: 679600 819.731 2.45773 188.317 36.6799 804.652 86.1796 227.549 16.0372 -651.757 PRESSAVG: 679600 698.191 -73.5881 80.3947 -73.5881 538.772 178.191 79.0225 189.822 -1191.18 GPRESSAVG: 679600 690.931 -87.0227 73.0467 -66.3441 537.186 176.163 71.3917 186.012 -1186.22 ENERGY: 679600 6481.2577 12330.9784 5078.5190 276.8215 -113346.7742 1170.5844 0.4286 0.0000 35357.5698 -52650.6148 309.7810 -88008.1847 -52467.4230 310.2103 -11912.2617 324.2087 454681.4660 15.2625 13.9655 SMD 679700 -9.79391 -11.0594 1.9681 0 0 -235.332 PRESSURE: 679700 -11387.2 -178.383 226.718 -178.383 -11383.5 175.423 224.328 190.309 -13213.4 GPRESSURE: 679700 958.977 -77.3941 188.278 -98.3041 891.226 93.1095 184.836 140.508 -959.193 PRESSAVG: 679700 706.365 -10.1075 90.531 -10.1075 638.046 98.0315 86.738 114.963 -1315.1 GPRESSAVG: 679700 711.015 -5.90089 95.3438 -20.0721 638.185 94.5253 82.7496 123.656 -1312.53 ENERGY: 679700 6338.0464 12381.7854 5070.7665 258.2930 -113387.1919 1217.0885 0.5557 0.0000 35393.0341 -52727.6221 310.0918 -88120.6562 -52537.7472 310.5818 -11994.6882 297.0033 453752.1118 9.7703 12.2247 SMD 679800 -9.81537 -10.9374 1.84594 0 0 -226.914 PRESSURE: 679800 -11547.4 -130.386 38.3366 -130.386 -11369.1 -109.362 33.7278 -97.7558 -13524.8 GPRESSURE: 679800 419.227 70.789 -216.761 -11.3191 712.363 -138.36 84.3351 5.91885 -1394.75 PRESSAVG: 679800 717.412 53.5454 166.82 53.5454 461.451 64.3657 160.029 75.9944 -1223.04 GPRESSAVG: 679800 720.059 61.1853 166.603 55.5832 465.381 73.5648 165.927 75.5505 -1227.27 ENERGY: 679800 6342.2333 12437.9306 5033.7128 274.6020 -113235.6719 957.1773 1.3098 0.0000 35403.5994 -52785.1066 310.1843 -88188.7060 -52597.3558 310.6991 -12147.0965 -87.7208 454128.7214 -14.7255 -13.9437 SMD 679900 -9.40987 -11.0797 2.41606 0 0 -266.595 PRESSURE: 679900 -11434 94.0438 194.541 94.0438 -11497.1 267.116 200.349 273.063 -13669.2 GPRESSURE: 679900 575.017 39.4278 104.694 162.236 506.613 379.54 100.032 436.785 -1400.91 PRESSAVG: 679900 775.532 -55.3019 108.454 -55.3019 533.468 91.6433 109.276 99.11 -1337.13 GPRESSAVG: 679900 778.512 -64.2947 107.176 -58.0379 539.16 82.5177 107.389 104.27 -1338.52 ENERGY: 679900 6422.5108 12335.8577 5047.4385 257.1327 -113652.0368 1376.0869 0.7516 0.0000 35372.1123 -52840.1463 309.9084 -88212.2587 -52650.8540 309.9881 -12200.1158 -106.4266 454586.2883 -9.3758 -6.9504 SMDTITLE: TS CURRENT_POSITION FORCE SMD 680000 -9.71863 -10.9536 1.89363 0 0 -230.367 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 680000 -11537.2 281.102 -24.7668 281.102 -11257.2 180.131 -22.6447 187.48 -13996.5 GPRESSURE: 680000 560.62 296.433 -109.889 270.109 771.509 163.275 118.169 281.245 -1482.37 PRESSAVG: 680000 724.029 86.7367 113.498 86.7367 642.413 92.5504 115.873 99.0566 -1310.82 GPRESSAVG: 680000 715.612 89.4159 114.522 79.2203 638.708 92.1841 114.095 86.9536 -1302.4 TIMING: 680000 CPU: 15802.1, 0.0232832/step Wall: 15802.1, 0.0232832/step, 34.4073 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680000 6370.7126 12405.9458 4981.3095 241.9872 -113662.0115 1308.8847 0.2499 0.0000 35564.1963 -52788.7255 311.5914 -88352.9218 -52590.8399 310.4276 -12263.6218 -50.0792 455097.0775 18.5408 17.3062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 680000 WRITING COORDINATES TO DCD FILE AT STEP 680000 WRITING COORDINATES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART VELOCITIES SMD 680100 -9.53007 -11.0201 2.53231 0 0 -274.811 PRESSURE: 680100 -11670.7 229.126 48.4212 229.126 -11309.2 88.7458 48.608 93.7125 -14296.5 GPRESSURE: 680100 461.275 118.08 -73.0216 177.622 991.306 270.033 -32.7128 96.9905 -1720.02 PRESSAVG: 680100 765.457 61.3121 23.981 61.3121 632.768 69.3751 24.8159 76.3051 -1385.75 GPRESSAVG: 680100 772.854 62.2804 25.3823 73.3438 632.015 81.6443 29.1309 77.137 -1388.52 ENERGY: 680100 6412.7214 12472.7797 5054.7066 245.9958 -113346.1143 1093.0660 0.1999 0.0000 35297.3332 -52769.3116 309.2533 -88066.6448 -52578.5543 310.6472 -12425.4450 -89.1445 455189.3571 4.1567 5.4488 SMD 680200 -9.4294 -11.0408 2.3934 0 0 -265.229 PRESSURE: 680200 -11069.2 307.519 -60.1754 307.519 -11719.6 237.418 -66.5442 241.555 -13683.4 GPRESSURE: 680200 1421.32 -62.028 -82.7566 219.306 828.318 223.429 -187.076 138.873 -925.318 PRESSAVG: 680200 770.861 115.743 132.278 115.743 656.541 58.6923 130.212 59.4021 -1383.95 GPRESSAVG: 680200 768.327 114.667 124.415 116.191 658.591 53.5671 122.81 71.4969 -1381.1 ENERGY: 680200 6510.9889 12473.8262 5024.7389 239.1851 -113624.3483 1320.1038 0.4016 0.0000 35293.1516 -52761.9522 309.2166 -88055.1038 -52585.2151 310.8088 -12157.3979 441.4407 454503.0045 14.4840 15.2743 LDB: ============= START OF LOAD BALANCING ============== 15851.2 LDB: ============== END OF LOAD BALANCING =============== 15851.2 SMD 680300 -9.36547 -11.2975 2.40954 0 0 -266.42 PRESSURE: 680300 -11042.1 142.72 -10.2926 142.72 -11804.4 -177.648 -1.78838 -182.209 -13853.9 GPRESSURE: 680300 1092.19 22.5284 -43.4325 -154.295 649.928 -147.946 -191.545 -189.126 -1236.37 PRESSAVG: 680300 812.612 110.776 203.411 110.776 636.745 116.29 202.348 118.153 -1415.75 GPRESSAVG: 680300 804.959 110.039 205.454 105.126 628.383 117.231 203.672 115.327 -1415.82 ENERGY: 680300 6471.8148 12312.7857 5025.1602 257.2643 -113661.4639 1286.2672 0.1902 0.0000 35597.6841 -52710.2974 311.8848 -88307.9814 -52535.5263 311.0442 -12233.4731 168.5823 454173.8059 11.2021 5.8411 LDB: ============= START OF LOAD BALANCING ============== 15853.6 LDB: TIME 15853.6 LOAD: AVG 1.53802 MAX 1.59259 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25681 LDB: TIME 15853.6 LOAD: AVG 1.53802 MAX 1.59259 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25681 LDB: ============== END OF LOAD BALANCING =============== 15853.6 SMD 680400 -9.67139 -10.963 2.31569 0 0 -259.969 PRESSURE: 680400 -11413.5 -4.93604 187.877 -4.93604 -11943.7 62.3477 186.867 69.8156 -14565.7 GPRESSURE: 680400 444.577 34.7072 2.74754 -77.5968 248.909 7.59137 158.718 49.9669 -2431.75 PRESSAVG: 680400 790.094 71.701 184.038 71.701 695.767 87.8876 184.448 92.0666 -1474.16 GPRESSAVG: 680400 792.62 80.3295 180.77 72.0957 705.869 86.8598 188.945 81.9198 -1488.35 ENERGY: 680400 6556.7088 12216.4857 5021.4947 230.7385 -113159.8942 1099.8569 0.2884 0.0000 35332.7029 -52701.6183 309.5632 -88034.3212 -52515.8509 311.0024 -12640.9593 -579.4226 455934.6646 3.9010 3.3797 SMD 680500 -9.67759 -10.8071 1.99186 0 0 -237.539 PRESSURE: 680500 -10552.6 -68.8127 289.271 -68.8127 -10947 108.098 289.691 118.712 -13388.6 GPRESSURE: 680500 1309.56 -10.0398 111.61 38.5274 1114.39 119.148 230.07 54.5864 -1147.19 PRESSAVG: 680500 825.863 43.7947 187.395 43.7947 622.865 42.3812 185.769 47.6962 -1454.48 GPRESSAVG: 680500 827.001 42.9825 191.024 44.2766 617.32 42.4037 181.812 69.7025 -1451.5 ENERGY: 680500 6420.2236 12282.5050 4993.3242 244.0465 -113578.2987 1398.2686 0.8263 0.0000 35533.1239 -52705.9807 311.3191 -88239.1046 -52516.5995 310.6769 -11629.4112 425.5878 455621.6756 -1.9184 -2.3941 SMD 680600 -9.47655 -11.341 2.07302 0 0 -243.247 PRESSURE: 680600 -11872.8 -185.802 324.079 -185.802 -12196.8 -116.173 330.528 -121.576 -13526.1 GPRESSURE: 680600 94.6023 -1.30391 128.313 -24.5831 61.4084 -161.557 176.38 23.9055 -1482.14 PRESSAVG: 680600 872.6 -11.6968 181.345 -11.6968 581.529 12.6888 183.312 20.0129 -1443.8 GPRESSAVG: 680600 877.062 -16.4449 191.991 -20.1046 582.437 23.8762 191.509 -0.0954304 -1441.3 ENERGY: 680600 6549.5558 12307.1325 5106.3969 251.2299 -113512.9899 1177.5301 0.5896 0.0000 35427.7335 -52692.8216 310.3958 -88120.5551 -52502.6720 310.6453 -12531.9175 -442.0421 457168.8660 3.4413 6.0661 SMD 680700 -9.65809 -11.1211 2.34506 0 0 -262.218 PRESSURE: 680700 -11378.5 -86.3064 415.526 -86.3064 -11498.1 -178.929 421.675 -186.004 -13618.3 GPRESSURE: 680700 603.799 -135.203 309.957 -67.0582 818.187 -252.289 143.286 -122.242 -1557.73 PRESSAVG: 680700 765.652 -28.4013 131.201 -28.4013 514.743 80.5014 137.507 75.9812 -1322.03 GPRESSAVG: 680700 763.913 -36.1173 118.01 -14.9087 525.017 62.296 131.134 83.5742 -1327.62 ENERGY: 680700 6412.3491 12410.1691 5035.2670 253.9507 -113359.9096 1170.1991 0.5979 0.0000 35372.6991 -52704.6776 309.9136 -88077.3766 -52521.7469 310.8558 -12164.9665 -45.2478 456806.8875 -13.8774 -12.8972 SMD 680800 -9.49552 -11.3706 1.72697 0 0 -219.343 PRESSURE: 680800 -11017.8 -10.0336 -119.846 -10.0336 -11311.8 -247.018 -112.912 -262.111 -13647.5 GPRESSURE: 680800 1083.55 -19.759 -105.089 16.1756 753.083 -230.178 19.1791 -182.105 -1458.49 PRESSAVG: 680800 903.435 -86.9619 116.523 -86.9619 494.565 -15.3234 119.802 -24.6812 -1346.93 GPRESSAVG: 680800 899.737 -61.184 113.925 -100.494 489 -4.3408 123.675 -33.576 -1342.39 ENERGY: 680800 6435.7766 12395.8198 5028.4087 247.1843 -113201.2132 1092.5066 0.5122 0.0000 35327.1316 -52673.8733 309.5144 -88001.0049 -52487.5258 310.7124 -11992.3877 126.0447 457007.2915 17.0235 15.4500 SMD 680900 -9.55309 -11.1276 1.75658 0 0 -221.47 PRESSURE: 680900 -11171.7 124.064 -26.9701 124.064 -11713.4 32.1917 -30.0151 22.9067 -13410 GPRESSURE: 680900 809.301 71.1753 -5.01012 125.153 463.434 57.0599 4.99462 -59.8716 -1094.68 PRESSAVG: 680900 786.872 103.294 35.9082 103.294 456.277 151.726 43.0463 137.627 -1254.78 GPRESSAVG: 680900 789.545 91.7477 45.3405 111.225 458.882 148.137 47.5242 147.128 -1251.29 ENERGY: 680900 6512.0069 12294.3716 5032.9938 267.8264 -113337.6529 1250.4778 0.8444 0.0000 35197.7485 -52781.3834 308.3808 -87979.1319 -52605.3166 310.5533 -12098.3690 59.3521 455960.2574 -3.8759 -0.9529 SMD 681000 -9.52558 -11.4451 1.38721 0 0 -195.876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 681000 -10753.3 464.14 94.5091 464.14 -11898.5 -282.797 101.969 -294.78 -13082.3 GPRESSURE: 681000 1274.99 203.075 101.76 10.743 311.733 -151.38 112.863 -212.874 -928.749 PRESSAVG: 681000 737.325 -6.83684 22.2643 -6.83684 515.918 50.72 22.3593 43.0617 -1128.87 GPRESSAVG: 681000 735.211 -12.6108 12.9488 -10.0798 518.716 49.5513 24.3403 45.7321 -1132.14 TIMING: 681000 CPU: 15825.6, 0.0234321/step Wall: 15825.6, 0.0234321/step, 34.621 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 681000 6482.1236 12217.6357 5070.2220 249.5182 -113591.2298 1341.7834 0.9904 0.0000 35419.4802 -52809.4762 310.3235 -88228.9564 -52619.8806 310.6892 -11911.3843 219.3237 456552.3407 41.4565 40.5947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 681000 WRITING COORDINATES TO DCD FILE AT STEP 681000 WRITING COORDINATES TO RESTART FILE AT STEP 681000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 681000 FINISHED WRITING RESTART VELOCITIES SMD 681100 -9.44125 -11.3539 1.94559 0 0 -234.741 PRESSURE: 681100 -11475.1 -132.832 -166.934 -132.832 -12082.8 -351.723 -150.229 -351.688 -13529.5 GPRESSURE: 681100 365.839 -134.647 -139.924 -119.732 78.9872 -184.536 -48.8784 -159.491 -1380.63 PRESSAVG: 681100 825.783 29.4641 45.6927 29.4641 447.642 15.8266 57.0733 9.62598 -1294.01 GPRESSAVG: 681100 829.253 21.8589 59.0702 38.5283 439.328 22.6952 55.0859 4.22715 -1293.15 ENERGY: 681100 6499.8448 12361.2310 5053.8740 263.8615 -113545.8593 1225.2608 1.0946 0.0000 35292.0963 -52848.5963 309.2074 -88140.6926 -52664.9286 310.2424 -12362.4811 -311.9346 456368.6681 -6.8609 -8.1889 SMD 681200 -9.31865 -11.3797 1.58423 0 0 -209.704 PRESSURE: 681200 -10884.1 -100.013 153.285 -100.013 -11699.1 21.3239 166.334 18.1976 -12922.6 GPRESSURE: 681200 1194.53 -143.611 302.168 23.1019 909.922 124.969 178.194 195.241 -555.674 PRESSAVG: 681200 738.714 7.22127 94.1543 7.22127 425.566 101.008 103.171 106.119 -1275.64 GPRESSAVG: 681200 742.613 16.712 81.1353 6.28365 437.714 95.4775 110.265 110.749 -1267.71 ENERGY: 681200 6408.6642 12391.8324 5091.1115 255.6566 -113655.7151 1370.1030 0.8286 0.0000 35313.6938 -52823.8250 309.3966 -88137.5188 -52626.1417 309.5051 -11835.2652 516.2588 455267.7944 -37.1190 -29.1277 SMD 681300 -9.85487 -10.9806 2.2632 0 0 -256.947 PRESSURE: 681300 -12278.2 84.7645 34.6239 84.7645 -12419.2 191.949 36.4428 192.965 -14121 GPRESSURE: 681300 166.232 14.2033 98.9834 -6.11084 148.293 53.4728 176.386 194.027 -1729.94 PRESSAVG: 681300 849.339 0.55591 166.378 0.55591 405.101 45.0848 171.204 48.2545 -1093.81 GPRESSAVG: 681300 849.449 -9.5069 164.814 -3.91626 397.776 40.9135 157.623 36.5183 -1103.05 ENERGY: 681300 6484.7978 12255.7962 5096.1497 247.6887 -113363.2397 958.1379 1.8028 0.0000 35422.3678 -52896.4988 310.3488 -88318.8666 -52704.0904 310.7281 -12939.4908 -471.8046 455900.0119 53.5431 48.0568 SMD 681400 -9.58491 -11.0075 1.91742 0 0 -232.992 PRESSURE: 681400 -11041 -5.37004 76.3663 -5.37004 -11574.9 307.969 79.5017 302.126 -13757 GPRESSURE: 681400 1251.82 79.4516 42.2231 -20.8571 774.245 162.534 -17.8023 369.634 -1104.83 PRESSAVG: 681400 730.999 -15.8721 99.2849 -15.8721 551.382 28.9676 102.106 23.1553 -1259.33 GPRESSAVG: 681400 725.113 -7.62789 101.915 -19.5911 539.506 32.6962 97.8273 18.9335 -1257.31 ENERGY: 681400 6454.1500 12113.3816 5150.9351 255.9483 -113562.9315 1360.1823 1.6028 0.0000 35359.4370 -52867.2945 309.7974 -88226.7315 -52670.4802 309.7438 -12124.2877 307.0797 455146.1460 7.6850 2.4359 SMD 681500 -9.57211 -11.0484 2.00378 0 0 -239.062 PRESSURE: 681500 -11257.7 -388.682 394.705 -388.682 -11913 106.86 398.49 100.564 -13774.2 GPRESSURE: 681500 797.691 -363.499 277.801 -234.476 274.464 59.0902 67.5887 53.3577 -1258.54 PRESSAVG: 681500 845.985 -206.675 126.745 -206.675 492.73 14.8666 130.446 10.2154 -1368.91 GPRESSAVG: 681500 850.319 -207.346 123.967 -198.832 501.907 13.6152 135.009 14.7955 -1368.54 ENERGY: 681500 6542.0059 12326.5721 5046.2730 271.4368 -113575.8087 1282.5185 0.8370 0.0000 35215.8470 -52890.3183 308.5393 -88106.1653 -52707.4864 309.6370 -12314.9455 -62.1291 455589.8317 -10.0637 -5.4372 SMD 681600 -9.43507 -11.3119 2.26923 0 0 -257.575 PRESSURE: 681600 -11412 -346.957 582.658 -346.957 -12292.2 -205.388 592.474 -205.87 -14089.9 GPRESSURE: 681600 489.26 -350.406 223.219 -399.594 103.182 -181.393 186.364 -127.226 -1548.51 PRESSAVG: 681600 791.601 -65.5819 71.7116 -65.5819 542.377 -4.93754 76.5262 -10.559 -1221.89 GPRESSAVG: 681600 787.12 -62.966 73.9236 -73.1227 543.072 -4.91673 83.1516 -1.48864 -1218.08 ENERGY: 681600 6476.2369 12357.3117 5040.2752 247.8486 -113564.0560 1161.7515 0.5071 0.0000 35319.2962 -52960.8288 309.4457 -88280.1250 -52771.6466 310.4776 -12598.0226 -318.6894 456308.3958 37.3623 37.3696 SMD 681700 -9.21311 -11.2529 2.30991 0 0 -260.47 PRESSURE: 681700 -11577.3 195.804 95.8199 195.804 -11124.1 -143.856 110.181 -151.519 -13145.3 GPRESSURE: 681700 938.876 64.1713 135.826 178.322 1212.67 -216.128 -21.9211 -209.212 -765.689 PRESSAVG: 681700 807.03 -30.1193 173.076 -30.1193 486.193 -40.7801 180.922 -39.7446 -1243.02 GPRESSAVG: 681700 807.765 -39.9665 169.078 -32.7289 483.066 -26.6019 178.85 -44.7955 -1251.28 ENERGY: 681700 6447.8098 12403.2846 5057.9995 242.4441 -113885.0819 1528.2626 0.5873 0.0000 35237.1586 -52967.5354 308.7261 -88204.6940 -52787.5438 309.5812 -11948.8766 461.9529 455068.6962 16.7348 13.1827 SMD 681800 -9.4083 -11.2963 1.82156 0 0 -226.61 PRESSURE: 681800 -11961.3 164.195 -144.394 164.195 -11149.8 75.2694 -135.562 77.9035 -13725.2 GPRESSURE: 681800 394.948 119.577 -37.7639 29.0402 606.447 -29.265 32.8328 17.3565 -1742.96 PRESSAVG: 681800 679.072 22.4725 73.505 22.4725 558.593 74.0909 78.7445 77.9023 -1314.05 GPRESSAVG: 681800 680.045 19.1782 81.9177 21.9229 556.375 63.996 70.3246 77.0915 -1315.3 ENERGY: 681800 6406.5527 12262.4939 5052.4640 249.7130 -113352.0318 1031.3491 0.6525 0.0000 35366.8914 -52981.9153 309.8627 -88348.8066 -52792.4994 309.7608 -12278.7683 -247.1889 457166.2998 -25.4606 -26.2941 SMD 681900 -9.27479 -11.0971 2.38319 0 0 -265.701 PRESSURE: 681900 -11726.2 93.6759 -83.6298 93.6759 -11230.9 -28.4694 -80.8434 -32.4539 -13404.2 GPRESSURE: 681900 857.515 323.513 -56.978 57.5018 491.213 -0.321363 -281.18 56.4556 -1314.17 PRESSAVG: 681900 766.568 -33.5998 76.5524 -33.5998 592.934 32.0034 79.8652 34.6752 -1335.68 GPRESSAVG: 681900 775.463 -28.3322 69.6667 -37.0644 594.096 33.7606 75.5286 35.8466 -1332.02 ENERGY: 681900 6468.2932 12292.8604 5069.4129 245.0413 -113796.9620 1569.4581 1.1510 0.0000 35345.1681 -52805.5769 309.6724 -88150.7451 -52611.0637 310.2850 -12120.4050 11.5194 456723.4746 7.9420 12.5129 SMD 682000 -9.3896 -11.1677 2.07154 0 0 -244.117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 682000 -12227.6 117.72 453.064 117.72 -11876.7 50.6124 444.908 51.5077 -14186.3 GPRESSURE: 682000 150.238 -10.9483 374.339 -7.38691 282.726 83.445 269.356 126.656 -1421.05 PRESSAVG: 682000 682.551 -38.9247 -81.0556 -38.9247 606.757 43.0698 -84.9117 40.3233 -1274.2 GPRESSAVG: 682000 680.086 -40.306 -76.4652 -32.7118 617.841 39.3591 -77.18 49.9754 -1265.05 TIMING: 682000 CPU: 15848.8, 0.0232114/step Wall: 15848.8, 0.0232114/step, 34.2884 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 682000 6586.8332 12355.5043 5049.8494 273.0496 -113944.9236 1549.7854 0.5023 0.0000 35320.3347 -52809.0646 309.4548 -88129.3993 -52623.5851 310.7988 -12763.5355 -329.3609 456178.1944 5.0347 10.9585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 682000 WRITING COORDINATES TO DCD FILE AT STEP 682000 WRITING COORDINATES TO RESTART FILE AT STEP 682000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 682000 FINISHED WRITING RESTART VELOCITIES SMD 682100 -9.46201 -11.2576 2.33402 0 0 -262.423 PRESSURE: 682100 -11454.6 413.773 327.584 413.773 -11577.5 24.9271 327.862 35.7536 -13395.3 GPRESSURE: 682100 911.555 -25.2272 211.101 146.546 909.383 24.0621 310.846 61.3003 -974.353 PRESSAVG: 682100 686.744 36.5104 96.0957 36.5104 679.728 -15.5151 94.043 -7.12794 -1331.83 GPRESSAVG: 682100 685.365 37.1674 94.4235 26.5675 672.684 -21.8399 84.815 -19.4439 -1339.88 ENERGY: 682100 6527.5898 12302.2007 5047.5976 263.4374 -113671.5308 1336.5151 0.2024 0.0000 35409.1298 -52784.8580 310.2328 -88193.9878 -52598.0814 310.9604 -12142.4714 282.1952 455046.3023 11.5470 6.0577 SMD 682200 -9.54113 -11.2768 1.7444 0 0 -221.527 PRESSURE: 682200 -11598 -146.055 80.3697 -146.055 -11290.4 -134.523 90.171 -136.101 -12783.3 GPRESSURE: 682200 947.848 -372.471 -216.076 -95.0897 851.407 -86.5042 121.146 -14.4214 -915.834 PRESSAVG: 682200 553.666 -61.2487 92.5399 -61.2487 635.175 22.4556 102.839 26.2106 -1307.22 GPRESSAVG: 682200 551.016 -66.9622 95.1511 -45.8739 635.737 25.457 112.988 29.6277 -1313.58 ENERGY: 682200 6324.9317 12374.2656 5063.5080 237.6295 -113563.9440 1378.2395 0.2886 0.0000 35340.8594 -52844.2217 309.6346 -88185.0811 -52647.8863 310.2499 -11890.5797 294.4736 455862.3528 -39.4584 -42.2759 SMD 682300 -9.34557 -10.8101 2.20147 0 0 -253.353 PRESSURE: 682300 -11786 308.95 -103.312 308.95 -11473.5 58.6324 -97.037 43.1294 -13036.7 GPRESSURE: 682300 845.133 70.9916 -134.96 22.8504 862.197 69.3373 -101.522 255.281 -960.873 PRESSAVG: 682300 647.347 -6.30952 97.4469 -6.30952 650.454 29.8698 107.916 18.0826 -1338.96 GPRESSAVG: 682300 650.402 -2.73394 92.8304 -7.24354 649.592 26.5075 108.632 16.2848 -1337.91 ENERGY: 682300 6430.5136 12274.1847 4995.4437 233.0364 -113531.5558 1315.6293 1.0181 0.0000 35413.5750 -52868.1552 310.2717 -88281.7301 -52681.1856 309.8658 -12098.7219 248.8190 455225.4697 -13.7201 -12.6396 SMD 682400 -9.10146 -10.6506 2.0135 0 0 -240.363 PRESSURE: 682400 -11617.5 -76.0875 -146.548 -76.0875 -10613.5 -18.5099 -143.214 -31.9106 -13157.1 GPRESSURE: 682400 401.103 -21.7466 119.838 29.0267 1002.62 -77.0529 152.941 104.329 -1221.44 PRESSAVG: 682400 658.988 -11.5238 -33.212 -11.5238 612.8 81.5805 -30.2895 66.2046 -1212.08 GPRESSAVG: 682400 655.46 3.42544 -29.6417 -14.4476 607.796 88.0504 -22.9522 60.079 -1217.02 ENERGY: 682400 6298.5905 12326.0139 5051.3591 255.2810 -113214.4287 1134.7819 0.7743 0.0000 35308.3875 -52839.2405 309.3501 -88147.6280 -52648.2025 310.0925 -11796.0285 60.7622 456304.2735 19.9014 15.4120 SMD 682500 -9.73531 -10.8128 2.08777 0 0 -245.592 PRESSURE: 682500 -11737.7 336.18 -359.257 336.18 -11545.5 409.193 -364.622 400.612 -13192.7 GPRESSURE: 682500 532.219 212.453 -133.503 219.48 353.255 322.774 -83.9209 251.967 -1102.59 PRESSAVG: 682500 548.43 -3.64077 76.2757 -3.64077 586.523 125.058 74.4049 111.737 -1176.22 GPRESSAVG: 682500 545.65 -10.6581 81.0661 -6.51735 592.564 121.157 72.1123 117.151 -1170.34 ENERGY: 682500 6455.3639 12273.5063 4987.3426 233.3559 -113520.3352 1205.6083 1.2821 0.0000 35500.1453 -52863.7308 311.0302 -88363.8762 -52675.1464 309.7711 -12158.6256 -72.3724 455722.7888 -13.7562 -10.7079 SMD 682600 -9.67354 -10.5464 2.28318 0 0 -259.238 PRESSURE: 682600 -11825.8 -349.717 -170.533 -349.717 -10592.9 340.245 -167.402 340.707 -13143.1 GPRESSURE: 682600 723.971 -75.2695 -214.903 -201.989 827.572 217.32 -174.183 314.079 -1152.63 PRESSAVG: 682600 574.236 46.5301 73.8741 46.5301 650.451 253.739 70.7286 249.284 -1262 GPRESSAVG: 682600 579.253 33.735 61.2343 50.2104 650.655 257.417 71.8194 245.709 -1260.81 ENERGY: 682600 6392.6025 12397.8484 5078.4029 263.5608 -113499.7205 1272.4648 2.0646 0.0000 35195.2860 -52897.4905 308.3592 -88092.7765 -52713.1837 309.8836 -11853.9472 132.9695 455930.8026 -12.4392 -10.3019 SMD 682700 -9.45989 -10.8967 2.59124 0 0 -280.712 PRESSURE: 682700 -11726.5 -608.8 317.605 -608.8 -11282 324.019 322.903 319.101 -13435.5 GPRESSURE: 682700 554.131 -201.608 -86.7278 -246.513 745.81 260.072 161.204 262.015 -1225.62 PRESSAVG: 682700 605.241 -41.9032 56.451 -41.9032 566.35 166.17 61.8226 166.023 -1204.08 GPRESSAVG: 682700 608.718 -27.8301 56.498 -50.8512 570.407 161.548 46.2058 175.57 -1208.03 ENERGY: 682700 6491.7504 12300.0545 4991.9978 223.9801 -113500.0389 1320.8787 2.3880 0.0000 35278.9569 -52890.0324 309.0923 -88168.9893 -52700.6626 309.8117 -12148.0001 24.7729 455019.0976 -10.8291 -9.6334 SMD 682800 -9.18571 -11.034 2.40278 0 0 -267.687 PRESSURE: 682800 -11738.5 -355.955 17.9081 -355.955 -11883.2 218.464 30.1272 193.197 -13687.6 GPRESSURE: 682800 358.812 -76.1596 67.2712 -43.9346 428.636 287.468 -130.994 222.208 -1302.01 PRESSAVG: 682800 670.531 -77.8171 120.339 -77.8171 609.577 198.55 130.668 182.228 -1269.25 GPRESSAVG: 682800 667.562 -84.197 123.088 -71.8059 612.836 205.738 145.353 181.861 -1263.25 ENERGY: 682800 6525.5888 12338.1335 5066.9287 240.4941 -113630.9804 1156.7730 2.3209 0.0000 35391.0086 -52909.7330 310.0740 -88300.7416 -52722.8719 310.3792 -12436.4636 -171.5208 454801.1903 3.6203 5.7168 SMD 682900 -9.5299 -10.6166 2.32447 0 0 -262.316 PRESSURE: 682900 -11887.7 -209.326 -186.605 -209.326 -12017.5 27.994 -187.391 -0.386359 -13788.1 GPRESSURE: 682900 191.516 79.5879 98.9519 75.9236 491.771 79.7942 -18.4719 -15.2899 -1596.27 PRESSAVG: 682900 673.556 -76.915 68.6774 -76.915 559.261 81.4533 72.2438 57.2029 -1184.52 GPRESSAVG: 682900 671.576 -72.1493 68.1379 -77.3093 553.211 79.6179 66.7591 59.6436 -1185.58 ENERGY: 682900 6554.3077 12311.5730 5059.2847 248.7465 -113523.5221 1063.5839 3.3447 0.0000 35323.5835 -52959.0983 309.4833 -88282.6818 -52771.1820 310.0916 -12564.4164 -304.3281 455575.0863 16.0987 13.0690 SMD 683000 -9.35519 -11.097 2.12062 0 0 -248.222 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 683000 -11941.6 -246.179 73.6727 -246.179 -12244.6 -27.5604 72.8556 -57.7647 -13802.9 GPRESSURE: 683000 52.9265 48.2653 129.171 -77.3402 106.953 -78.0384 19.3699 135.568 -1718.89 PRESSAVG: 683000 629.779 -85.1727 -12.3788 -85.1727 611.044 22.2047 -18.3977 -8.56239 -1308.95 GPRESSAVG: 683000 631.102 -80.1124 2.7851 -89.8335 602.478 12.6282 -17.033 -2.78969 -1315.44 TIMING: 683000 CPU: 15872, 0.0232599/step Wall: 15872, 0.0232599/step, 34.3536 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 683000 6485.8518 12229.2646 5090.2214 218.1408 -112988.3287 909.4804 2.4023 0.0000 35017.5033 -53035.4642 306.8016 -88052.9675 -52843.1793 308.9477 -12663.0350 -519.6687 456757.3761 -22.7078 -27.2856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 683000 WRITING COORDINATES TO DCD FILE AT STEP 683000 WRITING COORDINATES TO RESTART FILE AT STEP 683000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 683000 FINISHED WRITING RESTART VELOCITIES SMD 683100 -9.41514 -11.0177 1.89699 0 0 -232.754 PRESSURE: 683100 -10951.2 90.4393 -72.8102 90.4393 -11169.8 -67.6451 -80.011 -84.439 -14051.7 GPRESSURE: 683100 856.243 201.857 -121.419 114.595 992.938 -121.146 -76.9802 -5.6134 -1765.87 PRESSAVG: 683100 522.586 -52.955 38.7169 -52.955 758.944 16.4 35.1414 -7.13229 -1254.67 GPRESSAVG: 683100 520.295 -61.5818 27.5697 -37.8652 767.228 22.7093 35.4502 -4.95729 -1245.57 ENERGY: 683100 6605.6863 12226.5296 5055.5623 254.9689 -113472.7056 1183.7129 0.9815 0.0000 35166.0755 -52979.1887 308.1033 -88145.2642 -52799.0254 308.7665 -12057.5519 27.7702 455866.5091 8.9540 13.9842 SMD 683200 -9.27862 -10.9236 2.19356 0 0 -253.429 PRESSURE: 683200 -11648.4 24.2027 20.7835 24.2027 -10712.7 171.158 16.3688 151.995 -13518 GPRESSURE: 683200 687.949 6.0368 131.177 -0.727887 1107.1 -2.27784 145.132 88.8113 -1275.89 PRESSAVG: 683200 586.898 -39.08 62.5662 -39.08 756.839 22.694 59.8702 7.89055 -1355.33 GPRESSAVG: 683200 595.269 -42.521 58.7675 -46.6807 747.035 18.9534 55.745 2.02871 -1352.38 ENERGY: 683200 6397.1311 12225.6179 5070.4297 248.9735 -113630.2777 1319.3085 1.7077 0.0000 35365.9518 -53001.1576 309.8545 -88367.1094 -52814.6694 309.0150 -11959.6649 173.0547 455842.1303 -3.8630 -3.3597 SMD 683300 -9.17291 -10.9586 2.35266 0 0 -264.552 PRESSURE: 683300 -11804.3 177.447 11.583 177.447 -10764.9 2.08399 15.8357 -20.1768 -13232.4 GPRESSURE: 683300 800.689 23.6985 81.9584 17.0808 1297.39 -139.639 -0.0302438 39.0886 -957.464 PRESSAVG: 683300 561.099 -9.55173 -31.278 -9.55173 630.357 11.428 -33.4131 -8.11214 -1139.11 GPRESSAVG: 683300 559.632 -9.72401 -25.4691 -13.9519 639.731 18.499 -33.0328 -16.1172 -1136.83 ENERGY: 683300 6457.3476 12238.8132 5011.1328 252.5686 -113560.0385 1343.1681 1.0086 0.0000 35289.3569 -52966.6426 309.1834 -88255.9995 -52782.8319 309.7810 -11933.8785 380.2057 456244.6809 17.4504 20.8431 SMD 683400 -9.13976 -10.8893 2.27839 0 0 -259.462 PRESSURE: 683400 -11698.9 -111.88 -32.8635 -111.88 -11661.2 -39.5648 -24.5241 -58.0416 -13461.9 GPRESSURE: 683400 506.933 24.8843 -57.836 85.996 336.865 -8.84551 43.8482 115.913 -1300.58 PRESSAVG: 683400 654.657 -3.50332 37.0644 -3.50332 654.055 -9.73227 34.847 -21.1994 -1277.17 GPRESSAVG: 683400 648.453 8.96524 43.8968 0.543963 652.789 -7.87755 37.6836 -6.31731 -1282.27 ENERGY: 683400 6473.8229 12367.6562 5044.5389 251.9610 -113563.0814 1278.5581 1.0988 0.0000 35140.4061 -53005.0394 307.8784 -88145.4456 -52812.4568 309.4470 -12273.9870 -152.2610 456491.3051 10.5152 6.3240 SMD 683500 -9.24815 -10.6027 2.53018 0 0 -277.025 PRESSURE: 683500 -11784.5 -32.636 511.851 -32.636 -12016 150.109 512.536 142.28 -13402 GPRESSURE: 683500 776.244 -35.4901 372.599 -147.44 354.285 235.768 330.296 163.257 -1291.84 PRESSAVG: 683500 658.317 -21.9243 105.596 -21.9243 531.851 21.124 109.53 10.6431 -1299.56 GPRESSAVG: 683500 654.172 -30.0534 98.0246 -13.8378 538.22 23.9088 102.07 10.9934 -1301.89 ENERGY: 683500 6457.9266 12395.0307 5092.1925 244.4390 -113588.7984 1270.4600 0.6935 0.0000 35081.8099 -53046.2462 307.3650 -88128.0561 -52860.9346 309.5381 -12400.8599 -53.7710 456285.9413 -36.4627 -36.4989 SMD 683600 -9.46801 -10.8221 2.41903 0 0 -269.372 PRESSURE: 683600 -11803.7 37.8334 -54.5569 37.8334 -11435.6 -274.229 -47.7936 -279.102 -13257.9 GPRESSURE: 683600 925.776 39.1526 -14.2281 10.8175 831.827 -50.5684 133.095 -62.9744 -1267.49 PRESSAVG: 683600 738.626 44.5022 76.3198 44.5022 518.761 40.0214 78.8595 36.1765 -1193.76 GPRESSAVG: 683600 745.669 45.4234 72.7333 29.5578 511.453 34.3992 93.7318 14.4615 -1195.42 ENERGY: 683600 6551.6458 12295.5216 5021.9328 244.9843 -113596.1919 1286.2205 1.4702 0.0000 35115.7728 -53078.6440 307.6626 -88194.4168 -52903.2524 309.4022 -12165.7612 163.3722 455925.1201 21.2098 20.5666 SMD 683700 -9.46777 -10.9959 2.14855 0 0 -250.649 PRESSURE: 683700 -11700.2 547.366 -88.548 547.366 -11977.6 -378.259 -88.6249 -385.864 -13501.2 GPRESSURE: 683700 597.289 329.676 58.2857 443.811 357.912 -255.208 142.648 -332.867 -1414.95 PRESSAVG: 683700 681.831 82.2661 81.1695 82.2661 565.13 -66.2486 82.5024 -75.2306 -1263.11 GPRESSAVG: 683700 678.464 79.9724 95.4877 90.3082 566.858 -69.6043 70.4678 -63.8351 -1265.81 ENERGY: 683700 6506.2809 12088.0084 5076.0343 236.7308 -113464.6646 1240.6545 1.0952 0.0000 35197.8581 -53118.0023 308.3817 -88315.8604 -52933.4005 308.6798 -12392.9767 -153.2499 456000.5170 -5.3812 -6.8277 SMD 683800 -9.80686 -10.8596 2.27401 0 0 -259.435 PRESSURE: 683800 -11757.7 -47.789 -173.74 -47.789 -11687 -59.3261 -187.072 -66.8159 -14166.7 GPRESSURE: 683800 531.48 -115.418 -40.9362 -114.335 644.323 -169.547 -87.3452 3.42103 -1615.22 PRESSAVG: 683800 607.694 154.262 -16.501 154.262 489.657 -97.5861 -26.0572 -106.444 -1182.17 GPRESSAVG: 683800 604.107 149.777 -16.2402 157.752 485.154 -91.9756 -21.675 -112.131 -1168.52 ENERGY: 683800 6410.1187 12223.1095 5015.5896 257.9569 -113539.9801 1202.7742 0.8951 0.0000 35377.9166 -53051.6194 309.9593 -88429.5360 -52862.1823 309.2488 -12537.1266 -146.4736 454936.4275 -28.2728 -26.4198 SMD 683900 -9.65083 -10.5728 1.9845 0 0 -239.39 PRESSURE: 683900 -11281.8 259.632 -139.552 259.632 -11337.4 119.915 -146.699 124.809 -13367.4 GPRESSURE: 683900 735.702 -20.5812 -162.04 187.176 600.453 160.928 -100.162 20.8465 -1015.28 PRESSAVG: 683900 727.271 99.0085 1.00211 99.0085 547.576 10.5073 -8.13102 9.50918 -1177.31 GPRESSAVG: 683900 721.23 100.658 0.755208 99.356 558.192 8.27473 -13.1022 15.7865 -1182.99 ENERGY: 683900 6375.6711 12104.3324 5041.8530 244.3056 -113587.5920 1197.0606 0.7823 0.0000 35583.8002 -53039.7867 311.7631 -88623.5869 -52848.5380 309.8379 -11995.5460 106.9569 455184.2463 32.5108 32.1436 SMD 684000 -9.45015 -10.8922 2.09852 0 0 -247.382 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 684000 -11829 203.659 -35.3504 203.659 -11626.6 124.341 -48.5598 135.412 -13577 GPRESSURE: 684000 523.758 -128.947 -10.506 40.1535 409.911 49.0485 147.431 89.0111 -1463.24 PRESSAVG: 684000 655.001 76.8217 10.016 76.8217 706.556 85.4147 1.27032 92.3676 -1431.71 GPRESSAVG: 684000 667.585 89.9792 4.8705 56.6892 701.125 74.0164 -1.92934 87.0073 -1434.68 TIMING: 684000 CPU: 15895.2, 0.0231834/step Wall: 15895.2, 0.0231834/step, 34.2342 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 684000 6459.7598 12299.3729 5085.3279 246.1563 -113448.2165 1172.2148 1.4043 0.0000 35164.2606 -53019.7198 308.0874 -88183.9805 -52834.0618 309.1363 -12344.2187 -176.5227 455393.6866 -23.3832 -21.9884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 684000 WRITING COORDINATES TO DCD FILE AT STEP 684000 WRITING COORDINATES TO RESTART FILE AT STEP 684000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 684000 FINISHED WRITING RESTART VELOCITIES SMD 684100 -9.38458 -10.7855 2.53751 0 0 -277.951 PRESSURE: 684100 -11071.6 437.051 197.438 437.051 -11220.3 211.07 180.589 224.002 -13380.9 GPRESSURE: 684100 1370.88 152.204 206.373 109.038 1073.78 180.278 -55.0122 169.997 -1093.85 PRESSAVG: 684100 640.998 105.379 55.1002 105.379 715.665 35.8976 38.7856 46.4997 -1398.81 GPRESSAVG: 684100 654.368 92.4592 53.5347 118.155 715.731 43.0498 48.2634 49.8038 -1403.11 ENERGY: 684100 6443.2258 12328.9066 5081.7440 264.2131 -113606.9858 1470.7587 1.7323 0.0000 35066.1768 -52950.2285 307.2280 -88016.4053 -52760.4638 310.0525 -11890.9397 450.2708 455156.8264 -14.0504 -11.0021 SMD 684200 -9.45982 -10.8839 2.16906 0 0 -252.422 PRESSURE: 684200 -11699.9 340.361 183.099 340.361 -11170 -31.8975 173.457 -12.7644 -13268 GPRESSURE: 684200 784.898 -105.396 190.549 -63.2151 855.991 99.8142 136.229 35.6708 -1139.96 PRESSAVG: 684200 593.588 54.3002 -2.03557 54.3002 688.796 70.2193 -14.33 85.3708 -1348.95 GPRESSAVG: 684200 575.714 44.6023 -8.1283 53.9624 685.425 59.8681 -26.3975 89.0963 -1340.97 ENERGY: 684200 6388.1249 12376.4573 5022.3858 249.6868 -113251.4355 967.9600 1.3674 0.0000 35258.2630 -52987.1903 308.9110 -88245.4533 -52795.6562 309.1521 -12045.9516 166.9776 456572.4987 -22.1883 -26.6119 LDB: ============= START OF LOAD BALANCING ============== 15944.3 LDB: ============== END OF LOAD BALANCING =============== 15944.3 SMD 684300 -9.47536 -10.8166 1.89944 0 0 -233.758 PRESSURE: 684300 -12061 44.1548 -4.95279 44.1548 -11728.6 -140.732 -16.8325 -137.17 -13251.7 GPRESSURE: 684300 293.851 -3.10134 244.959 13.3116 170.393 -181.649 144.01 -108.951 -1116.03 PRESSAVG: 684300 657.449 -1.93371 13.4358 -1.93371 669.3 116.07 4.12552 125.965 -1223.76 GPRESSAVG: 684300 657.927 13.3179 18.7865 -9.22204 665.905 131.939 21.9343 118.817 -1233.85 ENERGY: 684300 6433.1210 12357.6930 5042.1582 254.8990 -113472.9346 1168.2587 0.6758 0.0000 35166.4558 -53049.6732 308.1066 -88216.1290 -52861.5249 308.8953 -12347.0945 -217.2604 455945.1933 34.3304 29.9957 LDB: ============= START OF LOAD BALANCING ============== 15946.6 LDB: TIME 15946.7 LOAD: AVG 1.53967 MAX 1.61356 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2592 LDB: TIME 15946.7 LOAD: AVG 1.53967 MAX 1.61356 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2592 LDB: ============== END OF LOAD BALANCING =============== 15946.7 SMD 684400 -9.36019 -10.7265 1.97962 0 0 -239.398 PRESSURE: 684400 -11750.6 156.702 313.859 156.702 -11307.9 165.45 302.919 166.548 -13233.8 GPRESSURE: 684400 746.559 228.131 397.237 63.3082 694.221 241.426 430.096 130.851 -927.066 PRESSAVG: 684400 665.047 104.946 148.573 104.946 567.8 56.0122 138.087 57.541 -1304.96 GPRESSAVG: 684400 658.405 89.8413 149.263 108.675 580.913 49.417 134.493 69.281 -1299.33 ENERGY: 684400 6368.7338 12137.7262 5046.5487 232.7635 -113490.8012 1425.5355 0.9276 0.0000 35191.6396 -53086.9263 308.3273 -88278.5659 -52907.5203 309.2847 -12097.4495 171.2379 455449.6549 -24.0379 -20.0029 SMD 684500 -9.51125 -10.6765 1.77699 0 0 -225.389 PRESSURE: 684500 -10798.4 -279.09 236.967 -279.09 -10875 -197.898 228.286 -202.544 -12937.2 GPRESSURE: 684500 1395.09 -102.175 230.054 -404.38 1314.71 -10.2116 87.1304 -187.6 -424.436 PRESSAVG: 684500 698.995 67.8886 78.154 67.8886 544.201 95.0167 73.6884 91.5162 -1287.15 GPRESSAVG: 684500 700.281 82.8135 82.6533 75.5551 553.328 91.786 63.3565 90.1777 -1289.52 ENERGY: 684500 6435.9327 12199.5584 5068.3013 258.2769 -113707.5575 1515.8502 0.6138 0.0000 35039.2970 -53189.7273 306.9925 -88229.0242 -53004.7213 308.7226 -11536.8633 761.7869 454261.2096 -14.6505 -11.9698 SMD 684600 -9.87964 -10.2581 2.27279 0 0 -259.906 PRESSURE: 684600 -11123 108.35 300.905 108.35 -12409 -12.6206 295.534 -16.4278 -14035.8 GPRESSURE: 684600 673.159 -18.6574 172.329 -119.705 202.08 90.6122 384.251 213.624 -1403.54 PRESSAVG: 684600 758.465 57.6271 198.231 57.6271 616.519 -47.118 187.683 -48.1199 -1312.53 GPRESSAVG: 684600 760.621 63.0065 184.79 54.2497 603.474 -36.2694 199.547 -53.6812 -1306.48 ENERGY: 684600 6500.7186 12202.2970 4990.3504 263.8720 -113296.0362 990.3559 0.5170 0.0000 35133.7496 -53214.1758 307.8201 -88347.9254 -53032.4434 308.3036 -12522.5915 -176.1007 456541.1032 20.8181 19.2055 SMD 684700 -9.70232 -10.9161 2.00475 0 0 -241.353 PRESSURE: 684700 -11808.7 137.899 107.294 137.899 -12467.3 258.872 91.1991 251.916 -14218.3 GPRESSURE: 684700 327.601 92.7689 -87.0252 108.773 100.961 154.624 51.8432 214.732 -1929.3 PRESSAVG: 684700 728.538 62.2087 161.73 62.2087 432.812 48.2377 152.106 40.8843 -1136.98 GPRESSAVG: 684700 735.673 50.8145 159.35 69.171 436.249 46.9542 154.622 35.7268 -1144.36 ENERGY: 684700 6456.0452 12173.3741 5017.5333 251.0909 -113543.1162 1225.0707 1.6085 0.0000 35174.9365 -53243.4571 308.1809 -88418.3936 -53057.6359 309.7638 -12831.4592 -500.2465 455771.0746 8.1247 9.1865 SMD 684800 -9.47711 -10.6899 2.2072 0 0 -255.488 PRESSURE: 684800 -10912.4 45.835 -13.8015 45.835 -11489.7 56.1807 -18.9086 49.7754 -13239.3 GPRESSURE: 684800 1132.3 -37.1962 58.3545 -26.3146 945.246 127.066 27.5331 5.68595 -1257.09 PRESSAVG: 684800 802.61 29.5787 173.629 29.5787 398.141 -63.269 162.656 -72.7018 -1287.56 GPRESSAVG: 684800 798.981 34.7069 184.887 18.2286 389.825 -68.352 141.097 -74.2598 -1285.03 ENERGY: 684800 6349.2844 12308.2370 5001.7804 245.5579 -113559.5322 1346.5060 1.5064 0.0000 35137.7923 -53168.8678 307.8555 -88306.6601 -52988.9303 308.7501 -11880.4310 273.4882 454771.1430 -28.9363 -32.0755 SMD 684900 -9.56265 -10.7779 2.56693 0 0 -280.552 PRESSURE: 684900 -11506.9 438.432 153.456 438.432 -12303.8 184.067 145.967 173.588 -13427.5 GPRESSURE: 684900 752.374 73.8574 195.419 31.2752 263.556 193.33 164.722 11.0715 -1390.23 PRESSAVG: 684900 820.166 96.534 188.672 96.534 525.38 59.7757 184.651 49.8456 -1358.59 GPRESSAVG: 684900 823.602 97.0988 183.121 94.6716 528.105 52.4211 191.04 51.4749 -1363.32 ENERGY: 684900 6340.1250 12303.7281 5052.6665 252.4755 -113508.5418 1285.9084 2.1575 0.0000 35201.0258 -53070.4552 308.4095 -88271.4810 -52880.6474 308.5396 -12412.7233 -124.7655 454907.6360 -4.3490 -3.8698 SMD 685000 -9.455 -10.5752 2.47675 0 0 -274.355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 685000 -10929.8 309.073 291.869 309.073 -11556.8 113.082 286.332 121.342 -13307.8 GPRESSURE: 685000 1533.16 18.3158 204.676 65.843 823.007 161.142 156.771 312.507 -1013.65 PRESSAVG: 685000 895.647 111.064 126.218 111.064 403.519 50.2712 119.33 50.8124 -1202.21 GPRESSAVG: 685000 889.177 97.7067 126.482 124.009 406.16 57.0103 126.495 57.4633 -1189.03 TIMING: 685000 CPU: 15918.5, 0.0232979/step Wall: 15918.5, 0.0232979/step, 34.3968 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 685000 6373.9583 12119.3345 5001.9015 246.5495 -113725.3469 1435.9229 1.4974 0.0000 35476.8180 -53069.3649 310.8258 -88546.1829 -52884.0377 310.1032 -11931.4786 447.5073 454935.3661 32.3188 35.4359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 685000 WRITING COORDINATES TO DCD FILE AT STEP 685000 WRITING COORDINATES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART VELOCITIES SMD 685100 -9.11243 -10.2724 2.56943 0 0 -280.864 PRESSURE: 685100 -12022.6 295.615 23.3518 295.615 -12622.6 178.85 13.0523 196.196 -13953.2 GPRESSURE: 685100 261.793 266.871 92.1566 23.9906 -89.0235 216.033 -114.052 270.747 -1625.55 PRESSAVG: 685100 776.786 94.6592 127.668 94.6592 528.954 42.2509 120.82 57.0908 -1092.64 GPRESSAVG: 685100 777.895 105.265 123.12 91.33 525.485 38.3342 121.017 57.1525 -1099.04 ENERGY: 685100 6380.2930 12220.9971 5009.0796 242.7842 -113559.3834 1229.4570 2.1782 0.0000 35396.4820 -53078.1122 310.1220 -88474.5943 -52880.2014 309.1165 -12866.1293 -484.2605 456260.0820 71.0342 68.1145 SMD 685200 -9.54292 -10.3066 2.78277 0 0 -295.756 PRESSURE: 685200 -11283.4 268.233 25.7159 268.233 -11607.8 -253.411 21.0603 -246.926 -13511.1 GPRESSURE: 685200 1019.08 19.1288 90.0343 181.545 760.459 -80.6181 44.9416 -158.462 -1104.61 PRESSAVG: 685200 695.859 48.6852 123.995 48.6852 404.777 56.1518 116.738 67.3567 -1216.76 GPRESSAVG: 685200 694.129 42.9593 128.023 45.2148 410.899 69.9571 111.373 58.7017 -1218.06 ENERGY: 685200 6429.0852 12341.6174 5028.3087 237.8102 -113639.4430 1375.9598 0.9631 0.0000 35104.6977 -53121.0008 307.5655 -88225.6985 -52935.2636 309.4179 -12134.0749 224.9754 456049.0720 -38.7086 -37.6771 SMD 685300 -9.96414 -10.6408 2.87078 0 0 -301.94 PRESSURE: 685300 -11752.8 382.916 427.063 382.916 -11448.2 313.425 416.7 321.044 -13263.2 GPRESSURE: 685300 674.771 114.142 484.614 195.692 950.831 87.8814 373.651 62.4849 -960.407 PRESSAVG: 685300 761.392 74.8226 96.2953 74.8226 475.699 82.637 85.4379 91.3717 -1277.5 GPRESSAVG: 685300 760.951 71.5771 102.308 80.2983 473.863 75.1245 84.9601 90.6189 -1274.88 ENERGY: 685300 6384.1675 12287.5182 5019.9231 227.8953 -113759.3221 1393.0098 1.0083 0.0000 35345.9710 -53099.8289 309.6794 -88445.7999 -52910.7737 309.0693 -12154.7522 221.7316 456181.1900 -13.4701 -13.3564 SMD 685400 -9.65454 -10.7357 2.93009 0 0 -306.131 PRESSURE: 685400 -12048.6 409.846 244.507 409.846 -11976.6 261.629 236.123 282.523 -14397.7 GPRESSURE: 685400 279.891 126.416 222.342 217.564 156.349 132.564 343.566 18.9369 -2166.3 PRESSAVG: 685400 763.767 84.9736 216.518 84.9736 614.013 34.8122 208.887 47.4136 -1299.56 GPRESSAVG: 685400 762.796 91.0339 212.826 77.2897 613.715 27.1894 210.925 48.8005 -1300.72 ENERGY: 685400 6434.1068 12336.1802 5020.2108 249.3523 -113481.0170 1255.3890 1.4127 0.0000 35116.4350 -53067.9302 307.6684 -88184.3652 -52885.6743 309.1187 -12807.6607 -576.6857 456593.9784 26.0728 25.2638 SMD 685500 -9.32459 -10.6608 2.77533 0 0 -295.448 PRESSURE: 685500 -11551.9 -65.6442 364.57 -65.6442 -11916.4 141.571 359.067 162.54 -13072.8 GPRESSURE: 685500 744.572 -28.1941 276.034 -30.1875 264.024 113.221 545.282 46.3187 -1109.51 PRESSAVG: 685500 729.628 19.0955 137.446 19.0955 523.519 77.0535 130.181 101.665 -1271.15 GPRESSAVG: 685500 726.126 7.05507 137.911 22.7345 521.072 82.7733 133.308 102.897 -1275.94 ENERGY: 685500 6390.3966 12182.1072 4989.3638 231.6213 -113482.5371 1141.8471 1.8956 0.0000 35460.9035 -53084.4020 310.6864 -88545.3055 -52892.2920 308.9970 -12180.3724 -33.6369 456482.7248 -6.0001 -9.5801 SMD 685600 -9.55178 -10.5803 2.22055 0 0 -256.971 PRESSURE: 685600 -11581.7 120.852 87.7692 120.852 -11658.9 180.458 78.3498 199.416 -13484.6 GPRESSURE: 685600 577.344 239.226 -72.0709 -19.4281 418.621 71.7773 114.761 -160.674 -1411.38 PRESSAVG: 685600 702.362 5.25773 164.479 5.25773 519.702 81.7578 158.701 97.9495 -1318.59 GPRESSAVG: 685600 706.135 21.2338 166.95 10.1239 518.8 90.5485 147.004 90.5239 -1316.36 ENERGY: 685600 6422.9211 12342.8858 5019.4672 223.6648 -113464.7100 1147.6786 2.1498 0.0000 35202.1707 -53103.7720 308.4195 -88305.9427 -52918.1058 309.3849 -12241.7293 -138.4706 456036.2893 -32.1740 -30.4766 SMD 685700 -9.74426 -10.93 1.87014 0 0 -232.695 PRESSURE: 685700 -11565.2 -66.6005 582.557 -66.6005 -11860.5 -80.2851 578.158 -72.834 -13535.6 GPRESSURE: 685700 521.36 -68.3122 469.656 193.336 184.957 102.963 455.609 -77.1663 -1326.5 PRESSAVG: 685700 875.136 37.8315 130.675 37.8315 440.146 33.5905 124.089 49.5231 -1227.5 GPRESSAVG: 685700 875.3 34.9438 136.209 47.6594 445.84 30.6498 117.309 63.6126 -1232.24 ENERGY: 685700 6354.1635 12173.3522 4999.8517 240.3694 -113688.9538 1437.1029 1.8837 0.0000 35403.5127 -53078.7177 310.1836 -88482.2303 -52889.1935 309.9426 -12320.4155 -206.7266 456687.7900 29.2601 29.6342 SMD 685800 -9.52102 -10.8841 2.12654 0 0 -250.579 PRESSURE: 685800 -11296.9 150.346 566.702 150.346 -11679.2 74.2971 564.729 81.1485 -14048.9 GPRESSURE: 685800 592.653 63.5854 336.401 167.53 445.726 359.014 549.554 350.149 -1806.51 PRESSAVG: 685800 612.734 55.162 298.712 55.162 633.19 63.6642 294.977 69.7675 -1194.9 GPRESSAVG: 685800 606.012 64.9677 290.33 44.6434 626.802 55.0076 307.148 70.4374 -1184.84 ENERGY: 685800 6416.2378 12249.4040 5046.4495 244.4479 -113509.3587 1231.0751 2.7727 0.0000 35173.5636 -53145.4081 308.1689 -88318.9717 -52950.7862 308.6797 -12341.6660 -256.0439 457351.7702 17.0072 15.9896 SMD 685900 -9.53163 -11.0575 1.85045 0 0 -231.466 PRESSURE: 685900 -10727.2 -128.932 696.442 -128.932 -10993.1 -414.039 696.92 -403.898 -12838.8 GPRESSURE: 685900 1409.21 -82.4771 450.956 -63.6616 1126.37 -169.285 536.666 -162.951 -639.83 PRESSAVG: 685900 614.814 85.7121 295.625 85.7121 498.134 -34.7657 294.166 -29.2654 -1227.76 GPRESSAVG: 685900 628.909 80.1741 295.401 86.1564 504.207 -24.7098 297.048 -40.0451 -1225.12 ENERGY: 685900 6414.1090 12179.4166 5024.3579 256.9431 -113463.4548 1454.8273 1.0727 0.0000 35081.7914 -53050.9367 307.3648 -88132.7281 -52870.7830 309.0947 -11519.6762 631.9150 456818.9731 -38.2712 -30.6665 SMD 686000 -9.46658 -10.9749 2.50477 0 0 -276.997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 686000 -11541.1 70.6519 264.17 70.6519 -12078.8 -137.902 258.297 -128.354 -13458.5 GPRESSURE: 686000 679.896 225.888 156.319 28.3555 353.575 -103.44 326.2 -165.135 -1374.48 PRESSAVG: 686000 548.032 142.962 229.725 142.962 580.643 43.3304 228.989 53.0541 -1079.78 GPRESSAVG: 686000 549.544 142.063 238.808 130.772 577.624 39.9279 224.548 56.5783 -1081.75 TIMING: 686000 CPU: 15941.9, 0.0233252/step Wall: 15941.9, 0.0233252/step, 34.4306 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 686000 6365.2428 12228.8904 5069.4931 248.1373 -113259.4794 1170.6723 0.7633 0.0000 35147.7854 -53028.4947 307.9430 -88176.2801 -52844.6643 308.9639 -12359.4531 -113.6701 457984.3842 16.3002 15.1399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 686000 WRITING COORDINATES TO DCD FILE AT STEP 686000 WRITING COORDINATES TO RESTART FILE AT STEP 686000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 686000 FINISHED WRITING RESTART VELOCITIES SMD 686100 -9.3961 -10.7343 2.16223 0 0 -253.267 PRESSURE: 686100 -12407.3 69.1861 706.866 69.1861 -11886.4 -117.411 698.567 -107.712 -13465.5 GPRESSURE: 686100 133.752 138.44 495.347 195.251 736.191 -186.038 395.72 -81.1726 -1245.23 PRESSAVG: 686100 557.053 91.5991 205.347 91.5991 581.936 -36.5712 201.18 -27.9949 -1179.16 GPRESSAVG: 686100 552.599 77.2192 191.994 103.005 586.12 -38.6 201.325 -26.7218 -1185.76 ENERGY: 686100 6379.7437 12268.2004 4984.9328 242.3968 -113430.8578 1236.2939 0.7736 0.0000 35294.3899 -53024.1267 309.2275 -88318.5166 -52839.1531 309.5079 -12586.3694 -125.0950 457622.3211 -13.3912 -15.6812 SMD 686200 -9.40718 -11.028 2.92315 0 0 -306.204 PRESSURE: 686200 -11903.1 239.6 234.186 239.6 -12085.7 -129.82 234.74 -113.58 -13081.1 GPRESSURE: 686200 352.782 193.107 163.331 295.334 425.371 -298.861 48.1013 85.5713 -1238.52 PRESSAVG: 686200 706.539 73.2407 253.122 73.2407 638.75 -20.2808 247.596 -5.04089 -1229.51 GPRESSAVG: 686200 704.184 82.1657 256.81 64.9936 624.238 -29.91 258.067 3.44246 -1230.65 ENERGY: 686200 6472.6668 12202.9607 4994.6528 269.4900 -113426.9675 1307.7834 1.1961 0.0000 35071.7556 -53106.4621 307.2769 -88178.2176 -52925.9579 309.3399 -12356.6098 -153.4558 458164.4537 38.5926 32.5908 SMD 686300 -9.73061 -10.7181 2.33144 0 0 -265.162 PRESSURE: 686300 -11748.1 373.49 282.907 373.49 -11722.8 89.2369 279.743 109.538 -13850 GPRESSURE: 686300 518.749 120.412 44.533 201.019 505.358 -15.5128 123.714 65.6377 -1794.91 PRESSAVG: 686300 627.293 52.1801 154.73 52.1801 626.157 4.86184 151.985 23.6058 -1286.31 GPRESSAVG: 686300 619.555 46.7435 159.578 51.3266 633.263 13.9352 161.968 21.9188 -1288.09 ENERGY: 686300 6405.1673 12283.3645 4972.0417 241.7093 -113197.3806 1024.2700 1.0746 0.0000 35132.7876 -53136.9656 307.8116 -88269.7532 -52959.4748 309.4248 -12440.3063 -256.9346 457418.9765 -10.9524 -11.7579 SMD 686400 -9.36602 -11.098 2.4104 0 0 -270.718 PRESSURE: 686400 -10801.7 -17.8352 627.279 -17.8352 -10949.9 336.506 626.377 355.642 -13385.1 GPRESSURE: 686400 1353.6 -16.9638 278.019 -275.034 1193.15 157.103 601.225 272.538 -1311.32 PRESSAVG: 686400 695.886 3.49242 234.607 3.49242 686.696 114.174 231.172 132.89 -1351.23 GPRESSAVG: 686400 712.937 16.0084 233.956 9.75233 683.752 119.272 210.353 129.616 -1345.01 ENERGY: 686400 6444.4785 12258.3774 5020.9202 245.8645 -113723.1807 1549.0538 1.6371 0.0000 35092.4358 -53110.4134 307.4581 -88202.8492 -52930.5139 308.6377 -11712.2438 411.8082 455532.3536 10.4501 17.2274 SMD 686500 -9.71959 -10.6717 2.30937 0 0 -263.768 PRESSURE: 686500 -11718.2 -10.919 78.0867 -10.919 -11549.9 -189.259 74.1656 -158.051 -13427.9 GPRESSURE: 686500 351.904 70.6704 183.955 3.9616 595.01 -90.8513 69.0754 -90.6876 -1639.99 PRESSAVG: 686500 660.118 -54.9899 152.765 -54.9899 716.313 1.56737 147.646 30.0098 -1342.08 GPRESSAVG: 686500 654.466 -53.7725 148.51 -55.7098 721.666 2.2118 158.498 24.7875 -1348.29 ENERGY: 686500 6404.3676 12115.5368 4949.0957 242.3613 -113246.9580 1141.0691 2.3753 0.0000 35192.5236 -53199.6285 308.3350 -88392.1521 -53013.0532 308.0179 -12231.9835 -231.0247 456195.1430 11.4514 9.2790 SMD 686600 -9.47664 -10.8347 2.1225 0 0 -250.854 PRESSURE: 686600 -11671.1 -161.248 164.989 -161.248 -11462.9 -156.796 145.871 -132.734 -13559.9 GPRESSURE: 686600 661.211 -116.453 237.949 -25.8164 680.847 -108.263 321.828 15.4579 -1090.77 PRESSAVG: 686600 641.336 -67.1091 113.67 -67.1091 660.969 3.70876 101.26 33.7262 -1352.92 GPRESSAVG: 686600 642.69 -74.7145 115.414 -62.3769 654.308 0.949994 101.368 26.6389 -1346.79 ENERGY: 686600 6449.1998 12086.3949 5058.1180 234.9973 -113434.8450 1250.5863 1.8774 0.0000 35103.4654 -53250.2060 307.5547 -88353.6714 -53070.0705 307.6300 -12231.3205 83.7619 455775.3255 -16.8727 -16.5962 SMD 686700 -9.38673 -10.6472 2.1293 0 0 -251.396 PRESSURE: 686700 -11762.9 -44.1561 355.32 -44.1561 -11580.7 -0.659894 341.728 19.0509 -13539.4 GPRESSURE: 686700 511.948 -53.9951 209.083 82.5892 666.043 -218.56 333.201 -64.5626 -1129.28 PRESSAVG: 686700 534.374 -44.1031 113.154 -44.1031 750.502 42.5896 96.6021 62.8847 -1149.7 GPRESSAVG: 686700 535.322 -48.2817 112.724 -41.6533 754.985 37.0381 96.2915 72.9454 -1152.11 ENERGY: 686700 6576.9901 12141.7210 4958.0122 246.5093 -113341.2790 1176.9335 1.5058 0.0000 34952.8691 -53286.7380 306.2353 -88239.6071 -53108.2817 307.4584 -12294.3478 16.2357 456276.5971 45.0595 46.0671 SMD 686800 -9.51016 -11.0584 1.95057 0 0 -239.048 PRESSURE: 686800 -11760.6 -270.139 632.004 -270.139 -11920.8 -54.047 612.238 -42.643 -14056.3 GPRESSURE: 686800 475.866 -451.831 520.292 -204.306 485.616 69.6963 296.23 65.3298 -1678.21 PRESSAVG: 686800 662.781 -64.8206 218.031 -64.8206 725.236 -1.75846 198.729 13.3035 -1420.88 GPRESSAVG: 686800 660.367 -60.1491 215.499 -76.6045 722.962 0.334451 192.984 13.3407 -1418.69 ENERGY: 686800 6372.9801 12234.0058 5034.9421 249.2482 -113786.5530 1460.1216 2.1322 0.0000 35106.2790 -53326.8441 307.5794 -88433.1230 -53137.4574 308.2342 -12579.2323 -238.9109 455551.7669 -10.9533 -11.7879 SMD 686900 -9.59856 -11.0375 2.05454 0 0 -246.341 PRESSURE: 686900 -12043 156.175 243.778 156.175 -11350.9 228.54 232.787 234.008 -13658.2 GPRESSURE: 686900 413.651 349.984 63.8055 266.417 669.13 202.28 116.304 156.135 -1396.64 PRESSAVG: 686900 631.126 -55.5213 231.4 -55.5213 815.037 53.7986 217.384 60.7509 -1430.84 GPRESSAVG: 686900 628.056 -60.7472 230.333 -51.245 806.643 55.9798 222.923 59.7754 -1433.23 ENERGY: 686900 6384.4473 12187.9238 4997.6654 234.2798 -113620.3160 1383.6179 1.9378 0.0000 35034.2155 -53396.2285 306.9480 -88430.4440 -53209.1498 307.8870 -12350.7225 -104.6195 456306.8886 5.1065 0.4910 SMD 687000 -9.47345 -11.1062 2.06173 0 0 -246.91 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 687000 -11850.7 -34.8439 103.549 -34.8439 -11091.7 -28.9176 104.718 -25.427 -13303.7 GPRESSURE: 687000 497.585 128.161 95.6628 63.5474 778.653 38.4787 -16.0375 31.5331 -1247.17 PRESSAVG: 687000 550.402 -44.6428 193.164 -44.6428 750.53 65.7807 188.221 67.8308 -1292.27 GPRESSAVG: 687000 557.522 -25.1595 195.285 -34.0554 748.155 56.0784 187.552 71.3244 -1300.67 TIMING: 687000 CPU: 15965.2, 0.02336/step Wall: 15965.2, 0.02336/step, 34.4754 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 687000 6352.7336 12114.4178 5002.9238 252.7362 -113319.2641 1281.8770 2.0018 0.0000 34870.2479 -53442.3260 305.5114 -88312.5739 -53253.0634 307.5601 -12082.0268 9.6889 456837.6274 2.8866 1.6695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 687000 WRITING COORDINATES TO DCD FILE AT STEP 687000 WRITING COORDINATES TO RESTART FILE AT STEP 687000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 687000 FINISHED WRITING RESTART VELOCITIES SMD 687100 -9.49288 -10.9912 2.24266 0 0 -259.55 PRESSURE: 687100 -11519.4 -120.451 386.704 -120.451 -10955.1 366.774 379.282 378.776 -13361.3 GPRESSURE: 687100 665.972 -239.652 168.562 -96.8538 922.694 348.358 352.056 243.462 -1196.94 PRESSAVG: 687100 632.911 46.886 200.104 46.886 624.818 173.786 197.791 184.509 -1326.62 GPRESSAVG: 687100 627.74 34.6947 200.006 38.1725 638.846 180.176 202.2 183.303 -1317.39 ENERGY: 687100 6438.0158 12136.7917 5026.7989 253.6396 -113846.6932 1492.5291 1.3960 0.0000 35010.1648 -53487.3574 306.7373 -88497.5221 -53296.1866 307.1460 -11945.3065 130.5764 455501.0786 -22.9642 -16.9362 SMD 687200 -9.43555 -10.869 1.954 0 0 -239.564 PRESSURE: 687200 -11601.4 -107.372 365.631 -107.372 -11557.3 251.614 360.731 263.813 -14225.6 GPRESSURE: 687200 821.394 58.79 295.578 20.0095 715.171 106.614 215.08 159.323 -1448.92 PRESSAVG: 687200 669.536 -41.574 184.204 -41.574 671.742 235.006 179.373 248.58 -1273.08 GPRESSAVG: 687200 668.727 -36.1761 185.881 -49.9824 671.511 231.276 169.718 249.192 -1268 ENERGY: 687200 6414.3047 12110.3895 5047.1197 244.7305 -113673.3131 1236.2945 1.5894 0.0000 35194.4397 -53424.4451 308.3518 -88618.8848 -53246.9756 307.9892 -12461.4335 29.2132 454971.7391 22.7317 24.0796 SMD 687300 -9.32124 -11.0017 2.02678 0 0 -244.69 PRESSURE: 687300 -11217.4 54.4054 134.2 54.4054 -11320.4 172.99 135.925 177.085 -13222.4 GPRESSURE: 687300 1013.28 18.1905 99.0493 110.382 958.896 90.1364 341.47 45.8626 -641.917 PRESSAVG: 687300 711.79 -42.4618 147.934 -42.4618 608.541 261.357 145.735 270.538 -1369.53 GPRESSAVG: 687300 707.292 -46.0311 154.973 -41.1516 602.427 276.069 141.047 254.526 -1373.61 ENERGY: 687300 6406.6953 12246.5128 5042.3291 225.8888 -113990.1441 1612.6155 1.2152 0.0000 34975.9572 -53478.9303 306.4376 -88454.8874 -53296.3036 307.7663 -11920.0395 443.4187 454810.8546 -16.3999 -21.2983 SMD 687400 -9.58221 -10.9295 2.01935 0 0 -244.243 PRESSURE: 687400 -12239.4 32.1671 207.568 32.1671 -11980.9 217.546 198.38 232.735 -13441.9 GPRESSURE: 687400 154.861 -167.69 78.7409 -73.8143 318.935 -40.9952 181.94 171.722 -1383.43 PRESSAVG: 687400 641.992 -37.0081 160.577 -37.0081 586.195 194.219 154.923 204.952 -1207.73 GPRESSAVG: 687400 640.548 -42.0403 149.314 -28.9129 585.088 179.609 159.245 221.645 -1208.83 ENERGY: 687400 6366.3418 12163.4201 4979.3288 244.3871 -113502.3182 1178.4006 1.7007 0.0000 35029.5972 -53539.1419 306.9075 -88568.7391 -53349.4845 307.3073 -12554.0718 -303.2114 456039.9990 6.8192 5.6005 SMD 687500 -8.96086 -10.5979 2.65847 0 0 -288.718 PRESSURE: 687500 -11517.7 85.4422 12.2331 85.4422 -11584 -59.4456 -1.39862 -40.3003 -13405.7 GPRESSURE: 687500 785.879 61.5793 -137.976 99.7468 637.881 24.4333 -36.3019 -1.41047 -1218.88 PRESSAVG: 687500 696.765 9.86868 68.7632 9.86868 594.388 95.6731 54.3703 115.636 -1267.17 GPRESSAVG: 687500 703.041 10.855 86.7711 11.4701 596.657 97.9871 50.3936 108.787 -1265.77 ENERGY: 687500 6406.6302 12313.4445 4991.5782 238.7416 -113798.2659 1216.5352 2.5445 0.0000 35204.2345 -53424.5572 308.4376 -88628.7917 -53238.9908 307.3482 -12169.1311 68.2925 454852.5832 7.9930 11.3098 SMD 687600 -9.17004 -10.7945 2.37953 0 0 -269.407 PRESSURE: 687600 -11726 -211.272 8.38036 -211.272 -11687.3 -43.5074 -6.4123 -25.5089 -13576.8 GPRESSURE: 687600 505.876 -240.03 118.697 -168.339 613.927 36.2437 53.7793 196.34 -1382.63 PRESSAVG: 687600 670.973 -6.43288 124.521 -6.43288 563.837 98.3727 114.823 114.643 -1366.51 GPRESSAVG: 687600 669.995 -12.721 110.656 -0.624624 559.768 110.823 115.076 118.536 -1365.11 ENERGY: 687600 6376.4158 12281.9682 5036.6511 237.0548 -113679.3138 1305.2216 1.6977 0.0000 35034.2064 -53406.0983 306.9479 -88440.3047 -53222.1788 307.9484 -12330.0377 -87.6095 454899.8549 -43.9005 -45.1160 SMD 687700 -9.22475 -10.9189 2.34904 0 0 -267.358 PRESSURE: 687700 -11649.9 -197.804 87.9325 -197.804 -12284.6 259.357 69.7274 273.099 -13786.9 GPRESSURE: 687700 540.218 68.8421 181.854 -65.4707 89.8346 252.943 -9.29405 284.577 -1607.59 PRESSAVG: 687700 651.898 -89.3733 92.8526 -89.3733 549.251 100.195 76.4737 121.135 -1201.45 GPRESSAVG: 687700 647.584 -77.3113 97.0092 -92.0747 554.267 93.9534 85.4916 127.203 -1201.67 ENERGY: 687700 6412.5148 12165.0056 4960.4833 258.9116 -113612.0597 1198.0094 2.9787 0.0000 35143.3268 -53470.8295 307.9040 -88614.1562 -53288.1884 308.0153 -12573.7953 -325.8470 455449.0779 -0.1019 0.0599 SMD 687800 -9.28384 -10.6077 2.17573 0 0 -255.386 PRESSURE: 687800 -11575.4 240.052 62.4011 240.052 -11723.5 -20.5804 47.3492 -13.1129 -14187.3 GPRESSURE: 687800 850.779 90.8016 11.1493 40.8627 512.874 48.9979 -3.418 -104.672 -1630.09 PRESSAVG: 687800 873.614 -32.1822 131.39 -32.1822 567.342 111.398 111.196 123.74 -1455.64 GPRESSAVG: 687800 877.299 -47.0272 136.454 -39.3479 567.959 113.217 102.268 122.34 -1450.78 ENERGY: 687800 6434.7231 12161.0327 5042.0527 208.9622 -113805.5794 1262.0343 1.2193 0.0000 35189.6023 -53505.9529 308.3094 -88695.5551 -53321.6832 307.9342 -12495.3986 -88.8120 454817.8351 -4.8938 -1.8411 SMD 687900 -9.44974 -10.6596 2.01017 0 0 -243.952 PRESSURE: 687900 -11434.9 -106.089 -17.4469 -106.089 -11426.1 -109.606 -31.2855 -104.239 -13667.3 GPRESSURE: 687900 734.661 -91.741 -74.904 -169.856 675.001 -90.2329 -55.861 -146.393 -1353.9 PRESSAVG: 687900 696.256 15.9043 25.8393 15.9043 624.699 93.5086 13.8797 98.6266 -1250.81 GPRESSAVG: 687900 700.657 29.8719 19.4298 10.5672 614.455 98.8982 22.8661 99.2071 -1254.24 ENERGY: 687900 6385.5559 12214.4690 5035.5053 235.2664 -113681.9846 1148.5195 1.3678 0.0000 35146.8122 -53514.4886 307.9345 -88661.3007 -53327.1715 307.6079 -12176.0731 18.5882 455028.7592 23.3809 20.2912 SMD 688000 -8.95789 -10.8073 2.22202 0 0 -258.741 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 688000 -11522.5 46.2193 -57.754 46.2193 -11978.2 -259.87 -64.7877 -253.271 -13353.2 GPRESSURE: 688000 879.468 58.2794 -15.3356 93.3943 548.391 -36.3337 -337.239 -21.3292 -1271.11 PRESSAVG: 688000 835.717 -6.93257 114.619 -6.93257 500.352 82.38 100.22 90.0261 -1292.28 GPRESSAVG: 688000 832.475 -10.0431 115.685 5.77345 507.42 72.7054 92.3684 93.3371 -1294.37 TIMING: 688000 CPU: 15988.6, 0.0233905/step Wall: 15988.6, 0.0233905/step, 34.514 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 688000 6342.3021 12319.0673 4971.1790 247.4120 -113837.3795 1465.4934 1.8782 0.0000 35039.6754 -53450.3721 306.9958 -88490.0476 -53269.8787 308.1569 -12284.6004 52.2492 455537.1563 14.5949 15.1734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 688000 WRITING COORDINATES TO DCD FILE AT STEP 688000 WRITING COORDINATES TO RESTART FILE AT STEP 688000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 688000 FINISHED WRITING RESTART VELOCITIES SMD 688100 -9.23494 -10.876 2.03097 0 0 -245.537 PRESSURE: 688100 -10953.9 -278.787 -449.025 -278.787 -11299.8 -223.635 -463.077 -213.669 -12603 GPRESSURE: 688100 1346.46 -389.589 -448.197 -45.3518 854.79 -192.567 -350.866 -23.4419 -567.224 PRESSAVG: 688100 836.83 -56.4349 14.7843 -56.4349 455.466 114.755 1.88952 123.571 -1270.88 GPRESSAVG: 688100 840.826 -62.2482 15.3195 -61.8929 459.758 118.285 6.42522 107.514 -1278.75 ENERGY: 688100 6391.8645 12261.5539 5063.7002 236.9906 -113769.8823 1454.7152 0.8969 0.0000 35026.2349 -53333.9260 306.8781 -88360.1609 -53150.8408 308.0802 -11618.9195 544.6750 454512.6218 7.1393 7.2786 SMD 688200 -9.22537 -10.6584 2.32283 0 0 -265.885 PRESSURE: 688200 -11850.1 62.834 -33.6134 62.834 -11726.1 81.4689 -55.1642 91.6178 -13077 GPRESSURE: 688200 295.167 -215.674 -199.495 11.2996 193.387 95.964 -81.096 143.392 -1008.02 PRESSAVG: 688200 746.528 -68.4619 7.68735 -68.4619 535.211 45.544 -6.3237 50.7168 -1249.98 GPRESSAVG: 688200 740.42 -61.486 9.56463 -67.1896 530.125 27.1318 -8.21839 64.6026 -1239.08 ENERGY: 688200 6322.1499 12182.1364 5005.9340 260.2467 -113505.8710 1066.3131 1.1687 0.0000 35231.2345 -53436.6877 308.6742 -88667.9222 -53248.4062 307.3963 -12217.7479 -173.1566 454507.9544 10.5877 10.4886 LDB: ============= START OF LOAD BALANCING ============== 16037.7 LDB: ============== END OF LOAD BALANCING =============== 16037.7 SMD 688300 -9.58403 -10.6282 1.99838 0 0 -243.412 PRESSURE: 688300 -11224.9 -227.225 -357.913 -227.225 -12319.5 -299.182 -376.285 -291.657 -13260.1 GPRESSURE: 688300 1170.99 -205.961 -301.118 -304.457 323.954 -213.265 -439.493 -62.2333 -938.684 PRESSAVG: 688300 773.39 -160.92 -23.9272 -160.92 532.274 29.4571 -45.4249 37.1416 -1282.87 GPRESSAVG: 688300 774.665 -163.7 -25.9953 -162.559 542.898 40.6892 -50.7973 25.7672 -1285.83 ENERGY: 688300 6410.2308 12214.8290 5024.1640 236.3022 -114023.7289 1482.5875 0.8677 0.0000 35241.8207 -53412.9269 308.7669 -88654.7476 -53231.3809 308.1427 -12268.1955 185.4203 453734.3309 7.5986 10.5795 LDB: ============= START OF LOAD BALANCING ============== 16040.1 LDB: TIME 16040.1 LOAD: AVG 1.54088 MAX 1.58845 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25878 LDB: TIME 16040.1 LOAD: AVG 1.54088 MAX 1.58845 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25878 LDB: ============== END OF LOAD BALANCING =============== 16040.1 SMD 688400 -9.30865 -10.6663 2.20376 0 0 -257.75 PRESSURE: 688400 -11913.1 -212.305 -372.628 -212.305 -12400.3 159.748 -388.141 152.658 -13349.7 GPRESSURE: 688400 586.174 -255.711 -69.4709 -266.771 233.421 224.696 -379.599 324.542 -1237.91 PRESSAVG: 688400 679.749 -127.62 -42.5584 -127.62 600.871 142.399 -61.4968 143.176 -1231.42 GPRESSAVG: 688400 687.447 -122.781 -27.7534 -130.345 594.212 149.739 -63.6482 147.02 -1239.8 ENERGY: 688400 6420.7003 12172.3837 5040.8618 224.2006 -113701.0598 1278.8157 1.1116 0.0000 35231.3117 -53331.6745 308.6748 -88562.9862 -53147.5160 308.5354 -12554.3611 -139.4387 455579.3490 16.4010 13.9526 SMD 688500 -9.25758 -10.4847 2.30871 0 0 -265.112 PRESSURE: 688500 -11457 -193.336 187.974 -193.336 -12610.4 101.454 170.33 112.094 -13684.8 GPRESSURE: 688500 596.467 -315.391 323.747 -318.915 78.0059 -72.4263 284.184 -159.084 -1432.86 PRESSAVG: 688500 761.555 -137.557 -14.6411 -137.557 403.873 42.5759 -31.6752 48.6925 -1155.22 GPRESSAVG: 688500 754.382 -140.596 -22.8311 -130.157 402.983 32.5719 -26.7565 46.4048 -1154.44 ENERGY: 688500 6377.9154 12328.3371 5033.5842 231.0340 -113793.5672 1327.1335 1.6689 0.0000 35189.3535 -53304.5407 308.3072 -88493.8942 -53117.5456 308.6188 -12584.0581 -252.7966 455451.7079 3.4024 0.9743 SMD 688600 -9.74721 -10.7792 1.97997 0 0 -242.341 PRESSURE: 688600 -11067 282.172 -153.063 282.172 -12045.3 23.3018 -169.205 37.9714 -12756.2 GPRESSURE: 688600 1025.06 30.1607 -295.884 4.63902 473.835 -183.793 -301.893 -20.4507 -743.915 PRESSAVG: 688600 828.715 -17.7046 17.7115 -17.7046 440.273 26.9799 1.17153 38.0462 -1262.48 GPRESSAVG: 688600 823.903 -10.3673 9.05068 -20.6882 437.033 29.5987 5.97839 42.2363 -1247.94 ENERGY: 688600 6333.7385 12269.4910 5078.5870 250.6409 -113852.6317 1422.2779 1.2569 0.0000 35174.0858 -53322.5537 308.1735 -88496.6396 -53137.0487 309.1482 -11956.1578 251.6593 454819.8845 2.1688 4.3314 SMD 688700 -9.18198 -11.1168 1.99375 0 0 -243.367 PRESSURE: 688700 -10733.9 -238.319 -183.759 -238.319 -11960.6 137.744 -193.2 138.143 -12576.4 GPRESSURE: 688700 1054.29 -262.631 -184.229 -501.799 646.997 28.8385 -273.612 90.3997 -768.22 PRESSAVG: 688700 763.628 -158.346 46.4547 -158.346 281.789 79.073 27.8112 92.7121 -1221.33 GPRESSAVG: 688700 760.708 -168.047 52.7481 -165.046 293.51 76.4361 16.479 83.3187 -1234.24 ENERGY: 688700 6364.3284 12330.6732 5026.3796 252.4386 -113646.4010 1297.7721 1.8399 0.0000 35053.0173 -53319.9520 307.1127 -88372.9693 -53137.9939 308.4931 -11756.9838 311.0234 454571.1289 -58.6366 -60.0070 SMD 688800 -9.85242 -10.9682 2.23302 0 0 -260.062 PRESSURE: 688800 -11089.1 40.4702 -213.415 40.4702 -12040.7 105.946 -229.277 116.478 -13237.4 GPRESSURE: 688800 864.447 41.8202 -13.8961 12.4279 393.319 43.4173 -218.757 123.6 -1090.35 PRESSAVG: 688800 720.987 -61.6824 29.3628 -61.6824 407.022 43.9335 19.0909 48.702 -1134.36 GPRESSAVG: 688800 734.227 -70.3276 22.004 -50.0302 404.301 42.219 21.781 59.993 -1131.97 ENERGY: 688800 6382.2222 12231.3265 4986.6747 231.8278 -113795.3244 1421.8450 1.0183 0.0000 35205.2739 -53335.1360 308.4467 -88540.4099 -53143.9930 308.6292 -12122.3769 55.8071 455061.6758 -2.1159 2.1842 SMD 688900 -9.59396 -10.8339 2.14506 0 0 -254.019 PRESSURE: 688900 -11806.5 -60.983 -243.483 -60.983 -12790.3 300.298 -261.293 311.661 -14167.8 GPRESSURE: 688900 243.964 -67.9911 -52.4501 68.0044 -331.124 313.973 -27.69 375.417 -1871.7 PRESSAVG: 688900 850.437 -85.6885 15.8458 -85.6885 441.374 91.5911 -0.851459 102.071 -1268.93 GPRESSAVG: 688900 847.779 -83.6064 25.273 -97.9095 435.661 94.657 7.41625 102.052 -1266.32 ENERGY: 688900 6455.2858 12197.0330 5041.6585 274.5279 -113644.0661 1102.7864 2.2863 0.0000 35352.1041 -53218.3840 309.7331 -88570.4881 -53032.7043 309.0509 -12921.5682 -652.9524 454583.7820 7.6283 5.7083 SMD 689000 -9.4158 -10.9401 2.12004 0 0 -252.351 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 689000 -11348.4 -75.0134 258.773 -75.0134 -11168 129.447 243.652 149.176 -13109.9 GPRESSURE: 689000 980.316 135.773 94.4269 -1.27861 1278.48 183.425 190.814 384.419 -576.523 PRESSAVG: 689000 650.508 -126.365 3.63451 -126.365 406.901 111.249 -11.7666 124.757 -1044.14 GPRESSAVG: 689000 650.853 -113.89 5.21909 -115.361 406.768 119.124 -18.743 119.008 -1042.91 TIMING: 689000 CPU: 16012, 0.0233822/step Wall: 16012, 0.0233822/step, 34.4952 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 689000 6355.1725 12198.0213 5042.3310 245.1398 -113652.7960 1315.2472 1.7708 0.0000 35245.0931 -53250.0203 308.7956 -88495.1134 -53063.6344 308.8606 -11875.4107 560.7593 454150.5319 4.4223 4.9033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 689000 WRITING COORDINATES TO DCD FILE AT STEP 689000 WRITING COORDINATES TO RESTART FILE AT STEP 689000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 689000 FINISHED WRITING RESTART VELOCITIES SMD 689100 -9.87959 -10.6603 2.14325 0 0 -254.033 PRESSURE: 689100 -11813 -125.894 26.3893 -125.894 -12565.9 -40.7079 3.86111 -20.9296 -13547.7 GPRESSURE: 689100 463.588 -145.133 90.38 76.421 2.29465 -157.54 -182.085 36.214 -1303.16 PRESSAVG: 689100 761.041 36.1377 -42.6908 36.1377 516.757 42.5284 -63.1188 62.2199 -1228.68 GPRESSAVG: 689100 751.988 28.758 -50.8567 31.8064 518.625 28.3269 -72.7296 73.9067 -1226.57 ENERGY: 689100 6316.5060 12381.5072 5006.8904 240.6915 -113650.0830 1220.0610 2.4932 0.0000 35171.6361 -53310.2975 308.1520 -88481.9336 -53121.7242 308.7149 -12642.1967 -279.0910 454141.7903 16.3731 14.6795 SMD 689200 -9.61768 -11.011 2.32974 0 0 -267.059 PRESSURE: 689200 -12019 -247.65 48.3163 -247.65 -11558.7 -2.10191 21.4098 10.5161 -13050 GPRESSURE: 689200 257.174 -101.877 -40.0908 -157.033 572.638 109.624 -66.9201 138.771 -982.281 PRESSAVG: 689200 527.66 25.5378 78.6602 25.5378 508.32 89.4242 52.5626 105.823 -1013.37 GPRESSAVG: 689200 533.035 33.01 81.7099 14.2426 507.754 93.4641 64.702 86.6724 -1020.54 ENERGY: 689200 6342.8908 12168.4721 5048.7418 226.1757 -113561.8388 1221.4001 2.1885 0.0000 35210.6158 -53341.3539 308.4935 -88551.9697 -53158.5625 308.5888 -12209.2351 -50.8230 453688.2312 7.5376 6.7481 SMD 689300 -9.69584 -10.7776 2.46466 0 0 -276.503 PRESSURE: 689300 -11440.7 154.2 -42.1971 154.2 -11417.9 145.65 -67.745 160.85 -13314.2 GPRESSURE: 689300 874.695 165.799 -70.6827 -47.6964 770.6 84.3415 -119.868 196.826 -1174.4 PRESSAVG: 689300 528.629 20.3204 38.6694 20.3204 661.632 125.305 13.9695 140.666 -1091.16 GPRESSAVG: 689300 531.473 11.0311 31.6812 31.415 665.248 129.739 11.2294 145.633 -1090.47 ENERGY: 689300 6377.3150 12293.5365 5038.7091 265.7239 -113528.2060 1227.3086 2.1777 0.0000 35020.8640 -53302.5711 306.8310 -88323.4352 -53126.8883 308.1968 -12057.5847 156.9653 454093.0550 33.0344 35.4157 SMD 689400 -9.65285 -10.7108 2.26635 0 0 -262.794 PRESSURE: 689400 -11638.2 -64.3937 29.9502 -64.3937 -11339.8 73.7285 9.63333 83.2416 -13616.2 GPRESSURE: 689400 476.881 -51.8726 84.8218 16.7772 899.905 88.2573 37.172 190.303 -1487.49 PRESSAVG: 689400 580.789 73.038 -18.8738 73.038 622.29 183.598 -40.9703 195.061 -1210.86 GPRESSAVG: 689400 578.175 76.8256 -19.1702 77.2068 619.747 173.646 -36.6335 191.857 -1203.6 ENERGY: 689400 6350.4584 12263.3398 5070.9885 241.7391 -113567.1709 1116.8762 1.7466 0.0000 35141.0100 -53381.0124 307.8837 -88522.0224 -53193.5991 307.7197 -12198.0516 -36.9026 455134.7835 -2.5950 -1.8940 SMD 689500 -9.29462 -10.9451 2.51531 0 0 -280.161 PRESSURE: 689500 -11775 -284.158 -194.289 -284.158 -11735 158.601 -203.996 162.336 -13275.9 GPRESSURE: 689500 585.147 -205.675 -145.332 -383.623 535.21 239.917 -100.52 203.151 -1418.16 PRESSAVG: 689500 702.402 29.7698 36.4565 29.7698 543.254 256.278 24.715 263.099 -1170.07 GPRESSAVG: 689500 695.837 26.3856 41.2169 25.3932 537.098 264.086 25.9181 270.342 -1172.14 ENERGY: 689500 6342.6390 12162.7058 5064.1730 238.6303 -113356.9925 1095.1465 1.1132 0.0000 35182.6675 -53269.9173 308.2487 -88452.5847 -53077.5602 307.8045 -12261.9714 -99.2681 455285.7337 25.1964 20.2648 SMD 689600 -9.02619 -10.5535 1.83106 0 0 -232.69 PRESSURE: 689600 -11604.9 -164.327 -91.8898 -164.327 -11430.3 -45.665 -103.388 -46.0759 -13392.9 GPRESSURE: 689600 884.364 -118.932 -41.5523 166.525 837.096 83.9843 -125.085 90.3748 -1484.97 PRESSAVG: 689600 632.105 -11.8803 -105.519 -11.8803 566.546 280.4 -114.074 282.84 -1201.71 GPRESSAVG: 689600 644.044 -21.7058 -107.648 -5.21299 566.17 281.337 -109.462 278.912 -1202.41 ENERGY: 689600 6337.8398 12135.0013 5056.3929 248.9364 -113690.4425 1316.8801 1.5404 0.0000 35301.9533 -53291.8983 309.2938 -88593.8515 -53102.9481 308.3674 -12142.7060 78.8311 454818.1608 -1.0207 2.6004 SMD 689700 -9.07617 -10.7179 2.35678 0 0 -269.286 PRESSURE: 689700 -11618.2 21.3451 44.1264 21.3451 -11302.9 392.119 27.9573 401.097 -13871 GPRESSURE: 689700 425.699 100.574 113.263 36.6381 623.199 339.107 84.0395 237.317 -1565.25 PRESSAVG: 689700 608.612 -13.4812 87.483 -13.4812 511.773 198.387 75.06 199.374 -1188.12 GPRESSAVG: 689700 600.883 -0.491383 92.3429 -17.0121 515.719 195.395 74.8453 192.798 -1186.84 ENERGY: 689700 6319.0682 12292.2437 5049.3214 266.1506 -113418.8354 1102.9566 2.1486 0.0000 35194.0953 -53192.8509 308.3488 -88386.9463 -53010.3484 308.6527 -12264.0332 -172.1168 455343.4610 -22.5800 -23.4114 SMD 689800 -9.13971 -10.8047 1.98254 0 0 -243.353 PRESSURE: 689800 -11474.7 -196.757 -90.1397 -196.757 -11326.9 -77.0107 -107.932 -74.3084 -14026.5 GPRESSURE: 689800 726.788 -283.037 175.695 -125.067 830.13 -89.2786 -161.448 43.3339 -1453.77 PRESSAVG: 689800 589.491 -59.1114 13.4613 -59.1114 741.676 128.479 -7.09779 137.091 -1272.29 GPRESSAVG: 689800 585.857 -59.2282 19.2353 -58.2325 738.771 128.505 -13.9652 141.028 -1270.14 ENERGY: 689800 6465.1319 12083.7384 5069.0970 250.5315 -113570.9602 1205.9414 2.3440 0.0000 35255.1272 -53239.0487 308.8835 -88494.1759 -53054.0745 309.2601 -12276.0367 34.3821 455737.5253 19.6267 18.1629 SMD 689900 -9.49908 -11.2311 2.14597 0 0 -254.778 PRESSURE: 689900 -11801.5 -137.946 -265.63 -137.946 -11517.5 1.90507 -289.922 4.11841 -13439 GPRESSURE: 689900 481.59 120.57 -11.0333 -67.0319 666.099 70.823 -222.176 207.784 -1423.75 PRESSAVG: 689900 636.668 -7.78293 18.4542 -7.78293 646.292 157.204 -2.43352 160.031 -1278.81 GPRESSAVG: 689900 639.15 -12.4067 8.55802 -4.50259 655.576 162.797 -6.21535 169.619 -1277.11 ENERGY: 689900 6505.1644 12171.1790 5021.1927 259.2635 -113403.7135 1144.9607 4.2685 0.0000 35047.8069 -53249.8777 307.0671 -88297.6846 -53063.0467 308.1108 -12252.6697 -92.0213 456370.2028 1.3827 5.8727 SMDTITLE: TS CURRENT_POSITION FORCE SMD 690000 -9.39216 -10.9847 2.06281 0 0 -249.069 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 690000 -11587.8 252.761 25.4555 252.761 -11331.9 66.1301 -5.78583 84.0514 -13946.6 GPRESSURE: 690000 369.54 -23.0322 188.511 246.981 713.447 -1.60701 206.601 71.7762 -1743.79 PRESSAVG: 690000 643.064 -62.798 24.5593 -62.798 804.624 146.95 0.35704 156.719 -1435.2 GPRESSAVG: 690000 644.239 -54.5858 13.1262 -69.0141 806.354 139.332 13.4215 151.445 -1437.16 TIMING: 690000 CPU: 16035.3, 0.0233443/step Wall: 16035.3, 0.0233443/step, 34.4328 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690000 6405.1711 12204.3733 5073.2367 247.2358 -113738.0337 1266.9068 3.1804 0.0000 35244.6424 -53293.2871 308.7916 -88537.9295 -53105.3688 308.3971 -12288.7842 -220.2663 455604.6543 4.1627 4.4776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 690000 WRITING COORDINATES TO DCD FILE AT STEP 690000 WRITING COORDINATES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART VELOCITIES SMD 690100 -9.61065 -10.8986 2.11845 0 0 -253.004 PRESSURE: 690100 -11095.2 400.855 -259.269 400.855 -11190.7 97.5007 -290.26 106.518 -13322.3 GPRESSURE: 690100 1081.61 67.9534 -78.8147 72.362 915.706 -108.765 -108.007 58.759 -1091.44 PRESSAVG: 690100 666.622 57.8051 -17.593 57.8051 854.043 132.839 -48.5493 143.18 -1546.55 GPRESSAVG: 690100 660.346 49.6518 -6.84572 52.9718 847.611 139.317 -58.4487 135.977 -1542.27 ENERGY: 690100 6395.2796 12163.0087 5121.8086 247.8913 -113595.5465 1525.4022 2.3098 0.0000 34938.5085 -53201.3379 306.1095 -88139.8464 -53014.8346 308.4740 -11869.3882 301.9593 455142.8649 -8.6288 -11.4393 SMD 690200 -9.82327 -10.8122 2.25265 0 0 -262.398 PRESSURE: 690200 -11841.7 -138.549 323.264 -138.549 -11949.3 122.2 303.496 129.067 -14903.2 GPRESSURE: 690200 303.138 -203.009 177.125 -213.532 313.425 124.338 257.364 -58.0762 -2292.75 PRESSAVG: 690200 680.744 -1.55487 49.0925 -1.55487 786.166 145.798 23.5778 154.655 -1393.22 GPRESSAVG: 690200 678.228 -9.20569 35.5016 8.55474 794.831 146.903 13.1247 158.819 -1396.2 ENERGY: 690200 6344.7065 12163.6089 5052.6170 245.6203 -113330.0829 986.0497 1.0408 0.0000 35245.3156 -53291.1241 308.7975 -88536.4397 -53098.4722 308.5315 -12898.0834 -558.7285 454701.7239 24.5644 25.6204 SMD 690300 -9.46473 -11.1468 2.16522 0 0 -256.393 PRESSURE: 690300 -11606.7 -298.96 -131.176 -298.96 -11051.7 151.352 -151.552 151.822 -13573.8 GPRESSURE: 690300 767.751 -195.468 -88.2492 -154.245 921.437 -5.35254 -45.9979 150.705 -1042.84 PRESSAVG: 690300 825.014 -95.2749 50.0973 -95.2749 824.716 117.996 27.6062 119.539 -1578.17 GPRESSAVG: 690300 829.863 -79.4229 63.0802 -98.0767 817.993 116.836 27.0274 123.114 -1579.64 ENERGY: 690300 6369.2793 12286.0198 5031.6471 255.0580 -113510.4796 1204.2870 1.6450 0.0000 35179.9049 -53182.6386 308.2244 -88362.5434 -52999.1412 309.0272 -12077.3905 215.4486 454656.1850 23.8526 22.7384 SMD 690400 -9.55817 -11.1633 1.98616 0 0 -244.021 PRESSURE: 690400 -11261.1 153.281 60.7696 153.281 -11700 161.289 41.2225 158.689 -13895.5 GPRESSURE: 690400 1033.66 -47.1268 15.8269 14.6958 761.22 103.174 138.716 73.7156 -1271.16 PRESSAVG: 690400 704.286 5.5516 7.79684 5.5516 702.26 81.3379 -11.4432 81.2405 -1499.12 GPRESSAVG: 690400 708.885 -1.11169 13.2965 -9.66958 700.974 85.8043 2.78359 82.3959 -1499.15 ENERGY: 690400 6383.7124 12249.4074 5030.8888 248.9242 -113289.5769 1234.5352 1.0512 0.0000 35092.7021 -53048.3557 307.4604 -88141.0578 -52863.9380 309.0381 -12285.5516 174.5740 455974.5976 -30.8565 -29.7630 SMD 690500 -9.62332 -11.0789 2.03329 0 0 -247.365 PRESSURE: 690500 -11421.5 48.7379 132.256 48.7379 -11758.2 262.242 116.533 261.265 -13212.8 GPRESSURE: 690500 400.972 -41.7966 -9.15517 -68.6 491.403 310.618 -145.48 194.056 -1013.9 PRESSAVG: 690500 694.779 -43.9769 3.736 -43.9769 664.811 181.486 -9.49868 173.61 -1401.56 GPRESSAVG: 690500 689.911 -50.9669 -3.7164 -31.4325 662.122 178.96 -5.86167 174.498 -1407.03 ENERGY: 690500 6488.1778 12315.6195 4992.9731 245.8830 -113490.0375 1279.6270 1.4346 0.0000 35088.0275 -53078.2950 307.4195 -88166.3226 -52895.6250 308.6672 -12130.8287 -40.5099 456063.1208 -13.9888 -18.3321 SMD 690600 -9.4022 -11.1609 1.95535 0 0 -242.019 PRESSURE: 690600 -11543.2 90.8649 -221.66 90.8649 -10926.6 211.945 -229.74 210.319 -13812.3 GPRESSURE: 690600 301.187 205.28 -8.86631 159.321 1024.08 51.0797 -162.355 243.49 -1544.86 PRESSAVG: 690600 697.963 21.7461 -42.3087 21.7461 663.53 206.891 -54.565 206.284 -1371.44 GPRESSAVG: 690600 695.869 26.6794 -40.8875 21.9559 659.168 199.919 -70.3489 202.386 -1372.5 ENERGY: 690600 6437.4560 12257.3327 5074.7243 241.3974 -113424.0107 1215.2092 1.2421 0.0000 35107.2448 -53089.4042 307.5878 -88196.6491 -52896.6963 308.4517 -12094.0341 -73.1968 455181.6892 -3.3143 -5.8211 SMD 690700 -9.62405 -11.0571 2.14578 0 0 -255.32 PRESSURE: 690700 -11129.2 -21.8507 -360.075 -21.8507 -10975.2 78.2981 -381.105 86.0531 -13433.6 GPRESSURE: 690700 933.109 -178.492 -284.791 -16.8281 1092.43 276.448 -157.628 253.426 -1007.88 PRESSAVG: 690700 747.568 55.3847 -119.789 55.3847 629.858 136.647 -134.032 146.827 -1444.62 GPRESSAVG: 690700 746.161 53.0756 -120.174 48.6407 633.917 146.074 -113.675 148.301 -1437.35 ENERGY: 690700 6349.1512 12269.8398 5015.2702 245.3617 -113792.8725 1305.8777 1.4405 0.0000 35451.0184 -53154.9130 310.5998 -88605.9314 -52968.5579 309.1348 -11846.0112 339.2219 454086.1628 -22.3975 -19.0890 SMD 690800 -9.82845 -11.1795 2.30365 0 0 -266.358 PRESSURE: 690800 -11141.2 34.4268 19.5687 34.4268 -11417.7 -170.983 -1.74795 -167.291 -13049.8 GPRESSURE: 690800 885.606 -56.4292 -63.5625 93.7839 470.004 -68.8055 -57.2699 15.0846 -1218.3 PRESSAVG: 690800 691.908 -15.435 -37.3944 -15.435 750.553 66.5128 -54.4899 65.969 -1415.49 GPRESSAVG: 690800 695.098 -11.5598 -41.103 -10.1098 745.247 64.6015 -61.8422 75.9217 -1420.17 ENERGY: 690800 6343.7404 12110.5726 5048.5304 237.0145 -113204.1004 1030.2986 1.8479 0.0000 35196.9263 -53235.1697 308.3736 -88432.0960 -53044.7577 309.0839 -11869.5821 45.7706 455446.4784 8.9916 6.7252 SMD 690900 -9.99847 -11.2456 2.37573 0 0 -271.436 PRESSURE: 690900 -11733.2 152.009 3.69851 152.009 -11353.1 3.52137 -4.06705 1.19668 -13727.3 GPRESSURE: 690900 304.559 98.9927 42.0137 148.973 335.204 175.61 37.0685 160.394 -1644.29 PRESSAVG: 690900 773.04 -12.1326 -101.386 -12.1326 658.592 151.649 -117.672 153.25 -1471.43 GPRESSAVG: 690900 778.784 -13.1843 -92.3305 -9.25412 666.74 152.638 -123.256 146.87 -1468.26 ENERGY: 690900 6363.9931 12254.2139 4984.8012 252.8482 -113455.4101 1217.4329 1.3330 0.0000 35231.6112 -53149.1766 308.6775 -88380.7878 -52962.5978 308.3838 -12271.2195 -334.8424 455623.9915 -13.2644 -7.5799 SMD 691000 -9.39216 -11.1405 2.51749 0 0 -281.355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 691000 -12011.4 188.012 63.896 188.012 -11212.3 654.402 62.6354 646.32 -13610.4 GPRESSURE: 691000 414.661 176.276 125.973 296.523 521.665 415.508 97.5479 575.677 -1385.56 PRESSAVG: 691000 667.081 74.4025 57.7018 74.4025 577.306 165.702 49.71 163.422 -1284.92 GPRESSAVG: 691000 668.114 69.5931 55.5261 82.968 572.734 163.219 47.3927 154.336 -1279.5 TIMING: 691000 CPU: 16058.7, 0.0233494/step Wall: 16058.7, 0.0233494/step, 34.4338 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 691000 6372.6475 12169.6397 5085.7185 265.6833 -112973.0832 1053.5397 1.5985 0.0000 35013.2097 -53011.0462 306.7640 -88024.2559 -52825.7448 309.3170 -12278.0450 -149.7443 455651.5902 -13.5112 -12.8852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 691000 WRITING COORDINATES TO DCD FILE AT STEP 691000 WRITING COORDINATES TO RESTART FILE AT STEP 691000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 691000 FINISHED WRITING RESTART VELOCITIES SMD 691100 -9.57469 -10.9166 2.25797 0 0 -263.393 PRESSURE: 691100 -11709.3 -121.843 507.712 -121.843 -11312.5 97.8369 499.258 85.0897 -13727.3 GPRESSURE: 691100 826.11 -61.5784 280.175 -50.9392 574.622 70.2619 295.286 113.568 -1143.1 PRESSAVG: 691100 590.193 70.6213 89.4109 70.6213 636.965 196.88 84.6984 187.598 -1255.82 GPRESSAVG: 691100 586.676 72.3093 89.0831 57.0911 646.646 193.187 84.8993 198.804 -1261.77 ENERGY: 691100 6457.3032 12317.1916 5060.8321 246.3758 -113304.8846 1200.0265 1.2703 0.0000 35118.9125 -52902.9726 307.6901 -88021.8851 -52726.9990 309.4723 -12249.6822 85.8772 455049.0609 -9.5533 -9.4815 SMD 691200 -9.44531 -10.9311 2.16009 0 0 -256.662 PRESSURE: 691200 -11860 80.3899 410.982 80.3899 -10956.5 151.864 399.295 137.051 -13203.3 GPRESSURE: 691200 552.32 191.929 224.925 101.777 975.081 264.875 136.058 117.882 -1051.19 PRESSAVG: 691200 558.604 13.1129 215.31 13.1129 621.064 33.2597 203.65 16.0539 -1167.4 GPRESSAVG: 691200 564.046 19.2894 221.444 19.3078 614.786 32.3019 207.131 7.68932 -1172.02 ENERGY: 691200 6431.1438 12185.7857 5013.5040 235.3569 -113178.0584 1120.8518 1.9260 0.0000 35247.3107 -52942.1794 308.8150 -88189.4901 -52755.8515 310.3174 -12006.5963 158.7368 455568.1074 4.0882 2.2710 SMD 691300 -9.23426 -10.8809 2.40762 0 0 -273.929 PRESSURE: 691300 -12097.3 -221.16 0.274211 -221.16 -11307.7 -110.42 -18.1056 -110.097 -13070 GPRESSURE: 691300 600.073 -240.625 205.373 -352.323 848.866 -6.97089 86.5624 -149.693 -1078.36 PRESSAVG: 691300 628.049 -73.2793 37.2051 -73.2793 637.676 52.0989 20.9094 44.764 -1232.24 GPRESSAVG: 691300 627.845 -77.1957 33.7537 -73.6288 647.866 56.3026 23.1773 49.2009 -1236.98 ENERGY: 691300 6383.3282 12323.8579 5002.6407 250.9219 -113315.2898 1149.5095 2.9996 0.0000 35317.2721 -52884.7598 309.4280 -88202.0319 -52695.9693 310.1073 -12158.3461 123.5271 454629.7611 11.1617 12.9118 SMD 691400 -9.57324 -11.0349 2.19862 0 0 -259.478 PRESSURE: 691400 -11610.8 -23.0252 -109.838 -23.0252 -11435.2 -183.236 -127.506 -185.145 -13757.5 GPRESSURE: 691400 430.285 -114.811 -111.086 -33.779 670.243 -8.04618 -78.7518 -7.66748 -1773.88 PRESSAVG: 691400 671.51 -85.361 104.957 -85.361 594.388 -7.7988 88.6253 -6.69832 -1305.01 GPRESSAVG: 691400 656.663 -86.8013 101.084 -96.4494 592.039 -5.09652 81.8605 -17.2957 -1299.33 ENERGY: 691400 6421.9754 12374.1730 5022.6904 242.6983 -113017.2242 797.7195 3.0375 0.0000 35314.9351 -52839.9951 309.4075 -88154.9302 -52653.8171 309.7673 -12267.8016 -224.4494 456143.3051 -13.0372 -16.8745 SMD 691500 -9.97867 -11.0103 2.46021 0 0 -277.722 PRESSURE: 691500 -11309.8 151.907 273.98 151.907 -10942.4 -267.351 261.337 -280.893 -12835.4 GPRESSURE: 691500 827.784 78.4443 354.03 64.8705 749.769 50.4781 222.985 55.9705 -1097.38 PRESSAVG: 691500 675.913 -35.3972 104.337 -35.3972 656.324 -10.5141 86.368 -16.8556 -1279.95 GPRESSAVG: 691500 672.626 -40.5816 111.516 -24.7837 648.47 -12.8474 94.6563 -2.99846 -1280.82 ENERGY: 691500 6375.7169 12361.8102 5023.7428 246.9549 -113218.8571 1061.8000 3.2602 0.0000 35285.4058 -52860.1662 309.1488 -88145.5720 -52671.8249 309.9212 -11695.8761 160.0588 455702.8573 17.4278 13.4249 SMD 691600 -9.53953 -10.8807 2.28187 0 0 -265.401 PRESSURE: 691600 -11040.1 -32.5351 154.132 -32.5351 -11163.2 -65.3637 131.283 -85.6516 -13452.8 GPRESSURE: 691600 872.742 -57.7185 148.004 47.2687 844.508 26.3006 -1.03598 100.53 -1362.24 PRESSAVG: 691600 657.021 -119.433 142.682 -119.433 774.005 108.417 126.756 91.0198 -1399.87 GPRESSAVG: 691600 668.05 -109.258 132.918 -121.63 781.962 103.81 125.626 88.9847 -1391.82 ENERGY: 691600 6314.2316 12308.4217 4963.4459 244.9171 -113309.4262 1258.3723 4.3371 0.0000 35289.4113 -52926.2891 309.1839 -88215.7005 -52738.7661 310.2648 -11885.3993 118.3357 454918.0140 10.3867 19.3964 SMD 691700 -9.41892 -10.7752 2.40782 0 0 -274.221 PRESSURE: 691700 -11258.1 -144.557 218.255 -144.557 -11500.2 268.844 196.324 264.405 -13974.8 GPRESSURE: 691700 774.189 -64.7367 24.3389 90.7411 877.642 270.698 207.779 -1.15797 -1441.04 PRESSAVG: 691700 650.558 -107.622 135.838 -107.622 800.155 181.233 116.241 162.295 -1425.03 GPRESSAVG: 691700 647.262 -105.956 143.812 -108.728 802.989 175.791 109.869 158.583 -1420.32 ENERGY: 691700 6409.5904 12172.4700 5065.6133 238.7041 -113188.7477 1050.3636 2.8715 0.0000 35276.2861 -52972.8487 309.0689 -88249.1348 -52788.4161 309.5568 -12244.3908 70.2626 455153.6441 8.5611 9.9780 SMD 691800 -9.49783 -10.8509 1.78586 0 0 -231.077 PRESSURE: 691800 -11761.1 130.013 301.616 130.013 -11951.6 22.1126 283.961 23.2508 -14491.5 GPRESSURE: 691800 522.121 52.1139 323.545 93.2776 299.129 92.6374 -52.0755 98.9941 -1965.02 PRESSAVG: 691800 698.927 -95.7223 58.8009 -95.7223 665.258 176.278 39.9111 174.836 -1402.35 GPRESSAVG: 691800 703.787 -97.0154 52.7579 -90.5471 653.529 190.331 42.8256 177.148 -1408.1 ENERGY: 691800 6348.9384 12259.7449 5011.5666 237.5138 -113354.2062 1260.1907 1.3890 0.0000 35235.4265 -52999.4363 308.7109 -88234.8629 -52812.0765 309.5157 -12734.7247 -381.2570 455078.3570 -12.7214 -16.9294 SMD 691900 -9.12972 -10.7246 2.09016 0 0 -252.289 PRESSURE: 691900 -11689.3 -213.932 -6.18608 -213.932 -11279.3 447.256 -13.4981 446.296 -13627.1 GPRESSURE: 691900 782.377 -230.427 239.777 -216.882 984.838 385.294 59.6712 415.652 -1364.47 PRESSAVG: 691900 730.233 -55.2322 26.2742 -55.2322 643.279 203.335 12.9476 204.04 -1356.77 GPRESSAVG: 691900 730.733 -50.7215 26.2786 -67.198 642.413 198.55 10.6309 196.863 -1356.26 ENERGY: 691900 6357.1324 12153.5354 5050.6669 247.3968 -113274.2928 1283.1530 1.5487 0.0000 35192.5944 -52988.2651 308.3356 -88180.8595 -52796.5458 309.5399 -12198.5658 134.2493 456498.4052 5.5793 5.6277 SMD 692000 -9.23679 -10.8719 2.08438 0 0 -251.957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 692000 -11590 228.455 -64.9526 228.455 -11942.5 286.15 -70.8485 289.047 -13307.2 GPRESSURE: 692000 514.301 235.616 69.0103 354.732 434.169 241.686 -42.5757 7.32302 -1216.22 PRESSAVG: 692000 595.186 51.207 27.8462 51.207 634.272 161.096 21.7882 161.16 -1248.98 GPRESSAVG: 692000 582.632 44.6797 44.0532 51.157 641.053 156.604 23.0538 160.087 -1250.72 TIMING: 692000 CPU: 16082.1, 0.0234316/step Wall: 16082.1, 0.0234316/step, 34.5485 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 692000 6434.3827 12196.2264 5011.7751 264.2189 -113465.1283 1314.5179 1.4074 0.0000 35287.1177 -52955.4822 309.1638 -88242.5999 -52772.5060 308.9362 -12279.9019 -89.2512 455985.6787 -6.5068 -9.0127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 692000 WRITING COORDINATES TO DCD FILE AT STEP 692000 WRITING COORDINATES TO RESTART FILE AT STEP 692000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 692000 FINISHED WRITING RESTART VELOCITIES SMD 692100 -9.77303 -10.582 1.9708 0 0 -244.135 PRESSURE: 692100 -11668.1 17.9941 458.678 17.9941 -11573.7 612.674 448.701 609.817 -12558.6 GPRESSURE: 692100 252.706 68.8364 233.697 8.44511 812.936 292.003 333.565 418.939 -889.809 PRESSAVG: 692100 533.823 97.8054 188.143 97.8054 692.79 214.998 178.939 213.792 -1193.5 GPRESSAVG: 692100 540.317 105.893 174.698 107.394 691.354 214.264 169.313 212.813 -1210.43 ENERGY: 692100 6373.3180 12269.4124 5032.7689 243.4261 -113135.6849 1076.8671 3.0773 0.0000 35129.7047 -53007.1104 307.7846 -88136.8151 -52820.6813 308.7613 -11933.4505 58.6108 456612.7786 11.0382 7.0813 SMD 692200 -9.13469 -10.8214 2.45978 0 0 -278.179 PRESSURE: 692200 -11189.5 206.449 25.2773 206.449 -11477.8 406.159 -0.235563 394.896 -12721 GPRESSURE: 692200 907.366 87.7349 -21.4284 -36.0817 811.968 225.513 -138.693 318.443 -1023.47 PRESSAVG: 692200 538.583 142.463 86.2835 142.463 596.709 131.933 63.9314 129.24 -1183.06 GPRESSAVG: 692200 543.905 128.605 89.4159 149.282 596.649 131.454 75.229 138.552 -1171.12 ENERGY: 692200 6426.5477 12126.0461 5035.2218 241.3859 -113298.7413 1198.3590 5.6014 0.0000 35232.6744 -53032.9051 308.6868 -88265.5795 -52851.8786 309.1556 -11796.1242 231.9539 455020.0966 -15.9212 -10.1898 LDB: ============= START OF LOAD BALANCING ============== 16131.2 LDB: ============== END OF LOAD BALANCING =============== 16131.2 SMD 692300 -9.65848 -10.8262 1.91483 0 0 -240.386 PRESSURE: 692300 -11497.9 142.373 -204.822 142.373 -11428.4 182.619 -230.168 184.766 -13119.7 GPRESSURE: 692300 695.069 -154.359 -278.184 -70.9967 566.302 233.246 -92.3207 89.4321 -989.32 PRESSAVG: 692300 601.866 60.2945 57.0076 60.2945 575.893 100.893 30.8195 96.4841 -1214.44 GPRESSAVG: 692300 604.588 63.6937 49.9662 48.6488 570.818 97.709 33.3529 84.1655 -1212.59 ENERGY: 692300 6374.1880 12227.4396 5061.4050 252.0855 -113398.9911 1078.8890 4.1966 0.0000 35383.8038 -53016.9837 310.0109 -88400.7874 -52827.2540 309.7800 -12015.3451 90.6837 455455.9425 -12.2260 -12.3941 LDB: ============= START OF LOAD BALANCING ============== 16133.6 LDB: TIME 16133.6 LOAD: AVG 1.55562 MAX 1.6218 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27221 LDB: TIME 16133.6 LOAD: AVG 1.55562 MAX 1.6218 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27221 LDB: ============== END OF LOAD BALANCING =============== 16133.6 SMD 692400 -9.86363 -10.5419 1.82475 0 0 -234.196 PRESSURE: 692400 -11917.7 181.716 -181.028 181.716 -11219.6 -267.613 -201.514 -263.195 -13436.2 GPRESSURE: 692400 605.716 253.957 -285.672 111.871 572.377 -145.806 -88.0319 -257.519 -1122.64 PRESSAVG: 692400 682.828 73.989 29.5197 73.989 523.921 -0.884967 5.01766 2.79053 -1271.62 GPRESSAVG: 692400 688.103 81.272 43.2891 72.5587 523.007 11.5868 8.43659 15.9643 -1272.36 ENERGY: 692400 6400.0014 12210.5614 5037.9626 265.0665 -113256.0874 1188.7032 2.5654 0.0000 35220.8573 -52930.3696 308.5832 -88151.2269 -52744.5192 309.8979 -12191.1911 18.4839 455850.1842 -21.6224 -20.4167 SMD 692500 -9.47102 -10.3565 1.88993 0 0 -238.794 PRESSURE: 692500 -11505.6 -87.6662 -19.1622 -87.6662 -10760 -12.9414 -37.8207 -13.4227 -13102.5 GPRESSURE: 692500 644.09 -87.2429 136.434 -185.834 897.328 18.8756 1.18827 230.479 -913.658 PRESSAVG: 692500 572.777 134.208 123.46 134.208 558.808 35.6027 102.073 36.1834 -1186.19 GPRESSAVG: 692500 564.524 136.275 118.798 143.886 566.775 35.0051 92.402 32.2224 -1183.33 ENERGY: 692500 6379.6838 12328.3895 5044.6917 268.7843 -113044.5254 1067.5231 1.6816 0.0000 35001.8649 -52951.9064 306.6646 -87953.7713 -52763.9618 308.7267 -11789.3839 209.2534 456755.1450 -18.1998 -17.3422 SMD 692600 -9.55893 -10.4091 1.79268 0 0 -232.107 PRESSURE: 692600 -11627.9 88.6784 -60.2651 88.6784 -11640.6 88.8044 -79.7238 94.8421 -14066.1 GPRESSURE: 692600 501.302 26.2889 131.945 30.7558 495.822 227.64 313.556 69.3986 -1678.93 PRESSAVG: 692600 562.305 76.4561 7.99826 76.4561 628.913 17.4622 -12.7673 20.7252 -1246.69 GPRESSAVG: 692600 568.333 75.2345 12.9129 75.2966 630.355 11.648 -0.765503 20.4177 -1247.72 ENERGY: 692600 6367.5410 12201.9561 5117.3633 240.5840 -113365.5337 1355.6624 2.1019 0.0000 35165.1652 -52915.1598 308.0953 -88080.3250 -52730.8054 308.6200 -12444.8532 -227.2678 456751.8504 -18.4901 -16.3448 SMD 692700 -9.74512 -10.8363 2.22692 0 0 -262.347 PRESSURE: 692700 -11619.9 -150.134 -22.443 -150.134 -11548.2 15.599 -38.3663 25.8058 -13295.6 GPRESSURE: 692700 677.796 -249.605 121.716 -124.879 953.641 195.652 85.3485 118.133 -1114.27 PRESSAVG: 692700 646.305 -90.2134 64.7695 -90.2134 627.135 84.6713 48.1097 91.0625 -1238.24 GPRESSAVG: 692700 638.962 -104.577 54.2497 -88.4845 633.076 89.7474 50.4723 96.1046 -1236.66 ENERGY: 692700 6291.8864 12237.4642 5025.8977 238.1634 -113354.0115 1347.5244 2.2733 0.0000 35249.5870 -52961.2151 308.8350 -88210.8021 -52770.3151 308.9248 -12154.5644 172.3889 456126.5034 11.7328 11.7928 SMD 692800 -9.82716 -10.8715 2.05635 0 0 -250.565 PRESSURE: 692800 -11452.4 101.199 97.4327 101.199 -11637.8 170.022 80.15 175.454 -13290.4 GPRESSURE: 692800 545.75 98.7415 183.281 151.962 768.445 258.276 76.9638 292.699 -1047.06 PRESSAVG: 692800 523.54 -99.5926 -0.135616 -99.5926 556.199 -14.052 -17.1262 -4.8943 -1084.55 GPRESSAVG: 692800 517.339 -92.8149 4.03485 -104.134 548.203 -22.0812 -26.7975 -12.2274 -1100.72 ENERGY: 692800 6342.7484 12263.1436 5015.9011 236.0910 -113284.3567 1286.6865 1.6695 0.0000 35217.5084 -52920.6083 308.5539 -88138.1166 -52736.3478 308.7605 -12126.8700 89.0446 455860.1376 -1.6032 -11.7251 SMD 692900 -9.73666 -10.4408 2.32148 0 0 -269.056 PRESSURE: 692900 -11783 103.435 79.2181 103.435 -12156.7 -284.365 50.8603 -263.608 -13461.7 GPRESSURE: 692900 207.111 116.522 102.537 67.6733 -17.3885 -148.079 -10.72 -4.30529 -1399.22 PRESSAVG: 692900 518.759 -64.3701 64.0329 -64.3701 576.013 115.555 42.948 127.083 -1110.92 GPRESSAVG: 692900 517.153 -62.1403 57.0742 -66.9139 577.379 119.477 38.2581 124.79 -1101.56 ENERGY: 692900 6379.2776 12257.2565 5015.9677 236.1502 -112983.4168 930.0962 2.6674 0.0000 35260.9414 -52901.0598 308.9344 -88162.0013 -52710.7518 309.4791 -12467.1105 -403.1665 456259.2312 -5.3812 -2.3433 SMD 693000 -9.40723 -10.2629 2.29229 0 0 -267.098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 693000 -11826.3 137.049 174.289 137.049 -11559.6 -273.622 159.323 -263.268 -12890.8 GPRESSURE: 693000 -39.6008 -3.80059 27.8071 101.404 342.221 -74.0997 65.5854 3.94764 -1117.52 PRESSAVG: 693000 652.678 -16.0997 8.536 -16.0997 563.398 -0.888628 -13.2231 12.5939 -1131.28 GPRESSAVG: 693000 662.282 -10.573 16.54 -18.7695 554.083 -6.13704 -8.57028 28.8907 -1125.45 TIMING: 693000 CPU: 16105.4, 0.0233151/step Wall: 16105.4, 0.0233151/step, 34.3703 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 693000 6388.9271 12142.2522 5006.8268 269.2770 -113062.5160 997.8159 1.3442 0.0000 35188.1993 -53067.8735 308.2971 -88256.0729 -52876.4662 308.9505 -12092.2313 -271.6342 455726.0656 28.2665 30.3046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 693000 WRITING COORDINATES TO DCD FILE AT STEP 693000 WRITING COORDINATES TO RESTART FILE AT STEP 693000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 693000 FINISHED WRITING RESTART VELOCITIES SMD 693100 -9.81893 -10.3181 2.02979 0 0 -248.929 PRESSURE: 693100 -11581 384.432 -624.368 384.432 -11647 -299.65 -640.44 -299.334 -13141.4 GPRESSURE: 693100 422.048 421.292 -320.894 330.715 574.546 -164.988 -408.288 -174.297 -1155.7 PRESSAVG: 693100 565.082 86.9268 35.9553 86.9268 525.916 -6.72035 20.6873 -2.96476 -1162.76 GPRESSAVG: 693100 571.566 93.9624 30.7798 83.9942 532.715 -2.44982 30.9957 -18.4382 -1165.76 ENERGY: 693100 6297.2372 12235.6723 5005.0567 247.9499 -113465.6425 1248.3813 1.1610 0.0000 35297.2409 -53132.9433 309.2525 -88430.1842 -52949.3531 309.2402 -12123.1050 -53.0365 455339.7102 -23.9217 -20.4948 SMD 693200 -9.53469 -10.6856 1.98576 0 0 -245.939 PRESSURE: 693200 -11529.2 -229.021 -59.9501 -229.021 -12403.4 -62.2852 -77.3808 -66.5307 -13095.7 GPRESSURE: 693200 880.493 -318.491 -129.194 12.5057 418.038 -24.0329 -3.45051 -119.849 -908.678 PRESSAVG: 693200 637.834 -12.7097 -47.3429 -12.7097 592.044 39.2145 -67.1789 38.563 -1193.49 GPRESSAVG: 693200 634.085 -30.5738 -43.1181 -2.92866 599.144 37.9236 -73.8961 40.4573 -1194.86 ENERGY: 693200 6335.7866 12268.3133 5032.9169 252.4791 -113567.7855 1313.7784 1.4793 0.0000 35097.9417 -53265.0901 307.5063 -88363.0318 -53070.6740 308.8422 -12342.7637 129.9509 454294.7466 12.1291 12.7901 SMD 693300 -8.98497 -10.1966 2.62836 0 0 -290.656 PRESSURE: 693300 -11958.2 102.782 -47.1893 102.782 -11872.9 -49.3255 -67.0407 -44.7168 -12930.6 GPRESSURE: 693300 796.243 69.9937 218.247 207.487 525.133 -63.2343 54.4484 122.373 -742.391 PRESSAVG: 693300 476.534 -31.4265 16.3518 -31.4265 616.843 62.0798 -1.78415 60.1536 -1091.7 GPRESSAVG: 693300 472.196 -23.9191 3.39684 -38.0855 626.235 66.2488 -11.9085 68.4263 -1092.15 ENERGY: 693300 6373.9330 12150.6177 5082.7650 244.5997 -113706.5722 1152.0503 1.6694 0.0000 35418.2318 -53282.7053 310.3125 -88700.9371 -53096.8681 308.5108 -12253.9092 192.9951 455285.1901 0.5575 2.0939 SMD 693400 -9.05266 -9.68297 3.03264 0 0 -318.814 PRESSURE: 693400 -11964.6 307.024 33.3917 307.024 -11357.4 206.306 2.57893 211.508 -12960.2 GPRESSURE: 693400 783.198 123.364 220.558 278.242 870.797 139.543 223.485 182.18 -1002.96 PRESSAVG: 693400 512.87 8.16743 12.9889 8.16743 639.618 96.8978 -15.1645 100.126 -1164.52 GPRESSAVG: 693400 512.219 5.24555 17.0118 12.2689 627.887 80.8147 -7.71173 106.753 -1168.01 ENERGY: 693400 6411.4764 12124.1831 5025.1493 250.6754 -113491.0564 1117.2146 2.4278 0.0000 35255.6942 -53304.2355 308.8885 -88559.9297 -53119.8398 308.8293 -12094.0483 217.0117 455281.5781 -4.0089 -9.3007 SMD 693500 -9.48279 -9.95878 2.7966 0 0 -302.484 PRESSURE: 693500 -12364.1 135.181 -2.38605 135.181 -11103.8 340.603 -35.6839 345.466 -13063.9 GPRESSURE: 693500 359.742 -24.1043 101 186.58 971.462 148.53 64.688 294.022 -1049.26 PRESSAVG: 693500 474.165 3.25465 13.851 3.25465 610.448 141.709 -19.4317 147.461 -1135.56 GPRESSAVG: 693500 477.956 8.56192 23.3904 0.578854 606.981 149.903 -25.1389 134.35 -1132.5 ENERGY: 693500 6428.5645 12186.6076 5047.7660 235.2477 -113422.9815 1195.3305 3.5947 0.0000 35075.2594 -53250.6111 307.3076 -88325.8705 -53064.2812 308.1000 -12177.2568 93.9826 455019.6304 -16.9826 -15.8537 SMD 693600 -10.3207 -10.3023 2.59674 0 0 -288.667 PRESSURE: 693600 -11565.6 -205.465 -64.4769 -205.465 -11876.2 340.239 -88.9586 350.863 -13186.9 GPRESSURE: 693600 825.558 -50.3722 -148.491 -267.607 140.071 133.59 212.284 344.434 -1323.92 PRESSAVG: 693600 556.015 -43.303 78.0331 -43.303 687.243 135.233 48.9066 143.062 -1114.57 GPRESSAVG: 693600 550.37 -42.8655 81.7599 -37.6755 681.793 143.635 56.2489 140.265 -1108.47 ENERGY: 693600 6388.0784 12082.4647 5067.6997 243.8394 -113202.2531 1077.3221 2.8941 0.0000 35018.3315 -53321.6232 306.8088 -88339.9547 -53138.7409 307.9543 -12209.5664 -119.4291 455633.6807 42.8953 41.2296 SMD 693700 -9.93969 -10.2036 2.64038 0 0 -291.769 PRESSURE: 693700 -10915.3 212.677 150.792 212.677 -11038.3 444.397 125.253 462.529 -12545.6 GPRESSURE: 693700 898.916 217.539 156.794 216.483 1054.55 439.929 219.169 419.499 -701.56 PRESSAVG: 693700 534.983 -17.8477 136.797 -17.8477 547.599 26.1971 111.512 42.9271 -1121.51 GPRESSAVG: 693700 532.044 -20.9783 129.85 -24.7885 548.458 20.664 110.133 50.7133 -1124.99 ENERGY: 693700 6337.5106 12212.4644 5006.7409 255.6439 -113633.5191 1369.4137 4.0899 0.0000 35103.3062 -53344.3497 307.5533 -88447.6559 -53155.5729 308.3289 -11499.7511 417.3030 454108.5675 -12.9774 -14.8281 SMD 693800 -9.44942 -10.8896 2.3129 0 0 -269.085 PRESSURE: 693800 -11963 86.7926 -92.5921 86.7926 -11352 530.36 -109.241 534.051 -13881.9 GPRESSURE: 693800 302.982 93.057 -55.7808 206.177 679.551 391.556 -126.024 456.427 -1565.56 PRESSAVG: 693800 551.748 123.71 13.6323 123.71 608.799 164.97 -8.22036 180.692 -1251.48 GPRESSAVG: 693800 567.026 118.009 22.8981 129.639 617.768 164.754 -17.5679 179.017 -1248.39 ENERGY: 693800 6362.7396 12269.6495 5011.6967 255.6811 -113362.4951 1053.3371 2.9829 0.0000 35088.6404 -53317.7678 307.4248 -88406.4083 -53134.4183 308.5622 -12398.9617 -194.3420 454392.7676 -30.3107 -21.2002 SMD 693900 -9.86735 -10.6189 2.28053 0 0 -266.906 PRESSURE: 693900 -11760.3 8.35689 -292.608 8.35689 -11977.4 70.1658 -312.844 69.2048 -13574.6 GPRESSURE: 693900 969.821 189.743 -202.372 133.171 461.582 40.7744 -320.082 77.6693 -1095.41 PRESSAVG: 693900 602.422 -92.7818 12.3195 -92.7818 572.641 189.895 -7.76649 191.624 -1199.37 GPRESSAVG: 693900 596.048 -81.1836 1.5208 -95.4663 573.577 189.168 2.45003 189.314 -1199.2 ENERGY: 693900 6352.7082 12316.3681 5012.3361 232.0779 -113650.1578 1187.2322 2.7237 0.0000 35206.8682 -53339.8434 308.4607 -88546.7116 -53159.0064 308.9068 -12437.4181 111.9978 454073.7713 -8.1014 -9.8585 SMD 694000 -9.40658 -10.8339 2.12251 0 0 -255.996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 694000 -11546.5 -218.05 158.685 -218.05 -12127.2 373.011 155.313 353.549 -13611.7 GPRESSURE: 694000 776.893 -109.621 106.349 -60.1327 628.239 281.661 26.8485 72.9778 -1301.22 PRESSAVG: 694000 659.621 15.9235 43.6147 15.9235 463.181 47.5791 29.2063 40.3262 -1089.21 GPRESSAVG: 694000 654.003 3.69164 42.8739 25.4709 464.12 53.5159 34.5026 42.7308 -1092.84 TIMING: 694000 CPU: 16128.7, 0.0232945/step Wall: 16128.7, 0.0232945/step, 34.3335 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 694000 6366.6668 12396.1351 5038.3779 262.8051 -113770.2933 1231.9615 1.1780 0.0000 35110.2086 -53362.9604 307.6138 -88473.1690 -53184.6985 307.9979 -12428.4765 34.6370 454154.2918 11.1967 8.4290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 694000 WRITING COORDINATES TO DCD FILE AT STEP 694000 WRITING COORDINATES TO RESTART FILE AT STEP 694000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 694000 FINISHED WRITING RESTART VELOCITIES SMD 694100 -9.69043 -10.5214 2.19495 0 0 -261.099 PRESSURE: 694100 -12130.5 -201.502 197.329 -201.502 -12314.4 783.956 184.541 763.845 -13253.5 GPRESSURE: 694100 311.764 -244.73 245.844 -149.401 310.762 822.53 196.37 569.186 -1091.69 PRESSAVG: 694100 562.804 -41.9572 2.10564 -41.9572 548.168 152.312 -5.30972 131.91 -1101.79 GPRESSAVG: 694100 564.126 -26.9206 10.6084 -53.2513 544.335 151.049 -13.1244 123.185 -1108.93 ENERGY: 694100 6462.5407 12122.5724 5038.4702 226.8366 -113264.4809 934.2372 1.4988 0.0000 35075.9464 -53402.3785 307.3136 -88478.3249 -53218.6705 308.2645 -12566.1484 -156.3894 455303.5186 3.0596 -0.1552 SMD 694200 -9.64792 -10.7231 1.97425 0 0 -245.834 PRESSURE: 694200 -11256.5 -111.008 -200.915 -111.008 -11664.4 245.776 -218.343 231.093 -13454.7 GPRESSURE: 694200 982.518 -67.3396 -135.415 -76.3236 588.681 174.416 -143.566 253.091 -1063.78 PRESSAVG: 694200 629.984 -164.933 65.671 -164.933 589.15 163.748 50.2759 144.789 -1167.34 GPRESSAVG: 694200 633.917 -173.98 57.239 -156.184 584.059 148.556 61.798 155.867 -1163.09 ENERGY: 694200 6412.5989 12055.9856 5012.4641 233.4644 -113812.0961 1401.5130 1.5690 0.0000 35305.0484 -53389.4526 309.3209 -88694.5010 -53208.1162 308.5440 -12125.2024 169.1391 454535.3898 17.2654 18.2946 SMD 694300 -9.52564 -10.8597 2.10878 0 0 -255.251 PRESSURE: 694300 -11266.3 -361.475 26.5818 -361.475 -11286.4 128.239 17.6014 124.761 -12648.2 GPRESSURE: 694300 760.886 -198.22 128.62 -289.552 514.279 2.32528 63.6927 74.7796 -864.276 PRESSAVG: 694300 587.155 28.1229 73.3216 28.1229 548.423 126.981 62.5245 117.917 -1135.6 GPRESSAVG: 694300 582.8 21.391 72.9587 24.3779 535.383 136.779 50.2736 119.681 -1132.63 ENERGY: 694300 6381.1277 12199.9370 5019.2383 256.7854 -113628.5884 1318.9969 1.0278 0.0000 35027.2699 -53424.2054 306.8872 -88451.4753 -53240.1234 308.4532 -11733.6548 136.9629 455651.4706 -0.0070 -4.8144 SMD 694400 -9.57715 -10.4901 2.21284 0 0 -262.55 PRESSURE: 694400 -11288.4 -305.554 116.364 -305.554 -11290.8 39.7259 99.7972 47.4567 -12808.2 GPRESSURE: 694400 809.31 -139.704 14.3655 -320.104 554.569 95.7044 139.111 60.0923 -1038.59 PRESSAVG: 694400 618.507 -44.1924 91.0673 -44.1924 441.312 71.1612 80.4644 76.5087 -1083.37 GPRESSAVG: 694400 623.79 -39.8538 88.3138 -44.2627 459.161 79.8536 73.4473 66.1189 -1090.57 ENERGY: 694400 6302.0144 12304.2905 4986.8130 249.7460 -113419.8829 1159.5045 1.1072 0.0000 35056.5829 -53359.8244 307.1440 -88416.4073 -53175.9973 307.7056 -11795.8059 108.4290 455506.6134 -7.8507 -2.5385 SMD 694500 -9.74914 -10.5502 2.27549 0 0 -266.972 PRESSURE: 694500 -12054 -360.38 179.46 -360.38 -11916.3 29.5995 151.813 23.3429 -13556.6 GPRESSURE: 694500 87.2748 -262.963 171.206 -229.133 225.776 67.1555 66.1582 -7.86914 -1425.24 PRESSAVG: 694500 701.408 -194.169 138.193 -194.169 501.149 -8.1625 114.626 -7.58662 -1244.26 GPRESSAVG: 694500 709.147 -191.855 149.062 -196.799 509.419 -1.63111 114.49 -16.6468 -1235.78 ENERGY: 694500 6459.3307 12179.2849 5009.8139 247.4905 -113328.7706 1088.8949 2.3287 0.0000 35006.1853 -53335.4417 306.7024 -88341.6270 -53151.0991 308.1052 -12508.9559 -370.7299 454771.6359 -13.9002 -5.7372 SMD 694600 -9.57314 -10.5522 2.18699 0 0 -260.893 PRESSURE: 694600 -11700.3 -402.511 153.764 -402.511 -11524.5 91.0454 131.184 83.3229 -12790.3 GPRESSURE: 694600 827.455 -392.861 81.2279 -101.389 808.8 -29.5174 55.1554 39.4308 -597.344 PRESSAVG: 694600 620.324 -112.103 161.479 -112.103 463.585 164.047 137.666 155.88 -1125.59 GPRESSAVG: 694600 614.368 -114.218 147.258 -99.4417 457.675 149.2 148.175 168.822 -1124.83 ENERGY: 694600 6377.3245 12195.5576 5002.0990 243.6721 -113583.1978 1330.5167 1.4701 0.0000 35103.2802 -53329.2775 307.5531 -88432.5577 -53147.9069 308.2480 -12005.0099 346.3039 454491.6295 -13.8952 -17.5945 SMD 694700 -9.68926 -11.0007 2.1157 0 0 -256.009 PRESSURE: 694700 -11830.2 1.33567 497.859 1.33567 -11531.3 257.28 482.045 253.819 -13570.2 GPRESSURE: 694700 809.34 169.959 133.051 182.796 805.591 185.043 73.6295 319.699 -1330.71 PRESSAVG: 694700 543.958 -163.978 -65.3063 -163.978 610.428 97.929 -80.6439 93.987 -1158.49 GPRESSAVG: 694700 543.456 -156.014 -48.7956 -173.828 612.09 109.328 -92.1393 97.0797 -1160.94 ENERGY: 694700 6366.0643 12247.9343 5063.7031 226.2633 -113386.2446 1120.2045 0.8033 0.0000 34938.8064 -53422.4654 306.1121 -88361.2718 -53239.3805 308.4610 -12310.5754 94.7418 454286.5182 -1.3672 -1.7988 SMD 694800 -9.58648 -10.6765 2.07583 0 0 -253.309 PRESSURE: 694800 -12012.8 -107.167 263.097 -107.167 -11774.5 280.614 249.511 279.12 -13939.3 GPRESSURE: 694800 421.386 -83.5708 59.5548 66.0347 431.393 167.016 40.2334 248.788 -1345.71 PRESSAVG: 694800 632.953 -26.6064 205.749 -26.6064 598.719 144.012 192.172 141.768 -1137.53 GPRESSAVG: 694800 627.606 -24.9627 190.457 -25.7383 595.981 144.647 200.462 134.439 -1130.8 ENERGY: 694800 6473.0319 12213.2024 5073.3844 243.3223 -113663.7744 1204.9274 0.6504 0.0000 35112.8165 -53342.4391 307.6367 -88455.2555 -53160.3440 308.3682 -12575.5152 -164.3118 455091.3565 31.3794 30.9307 SMD 694900 -9.3445 -10.6835 1.96448 0 0 -245.642 PRESSURE: 694900 -11942.3 -75.8918 89.5214 -75.8918 -11922.8 233.39 77.7664 232.375 -13564.5 GPRESSURE: 694900 310.07 -226.187 103.318 -51.7206 59.4388 98.2603 10.1877 134.208 -1552.27 PRESSAVG: 694900 583.484 -25.7002 137.022 -25.7002 633.021 130.574 126.234 126.988 -1152.67 GPRESSAVG: 694900 589.978 -31.6302 140.217 -22.2123 622.318 126.583 121.74 126.152 -1155.78 ENERGY: 694900 6375.8861 12284.9779 5030.5112 240.7529 -113546.9304 1075.6947 0.7570 0.0000 35200.8091 -53337.5414 308.4076 -88538.3506 -53146.0555 308.7056 -12476.5118 -394.2551 454970.1465 21.2788 18.8402 SMD 695000 -9.41856 -10.5956 1.64078 0 0 -223.221 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 695000 -11955.7 -128.922 78.2329 -128.922 -12210.8 -12.9536 80.249 -22.9907 -13408.2 GPRESSURE: 695000 433.352 -49.9205 55.2903 -51.929 81.4257 34.8272 15.4489 42.6705 -1078.56 PRESSAVG: 695000 684.699 -57.9746 82.3952 -57.9746 483.655 169.848 76.0849 165.802 -1189.52 GPRESSAVG: 695000 680.236 -55.3133 80.3078 -56.8147 495.698 165.116 80.559 169.364 -1193.37 TIMING: 695000 CPU: 16152, 0.0232421/step Wall: 16152, 0.0232421/step, 34.2498 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 695000 6380.2250 12167.6263 5093.7132 266.4583 -113806.3572 1321.2562 0.3015 0.0000 35220.9709 -53355.8057 308.5842 -88576.7766 -53165.3566 308.2374 -12524.9051 -187.9288 455372.2202 -7.0566 -5.8122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 695000 WRITING COORDINATES TO DCD FILE AT STEP 695000 WRITING COORDINATES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART VELOCITIES SMD 695100 -9.49203 -10.5823 2.08541 0 0 -254.182 PRESSURE: 695100 -11558.1 -279.712 437.514 -279.712 -11122.6 25.6704 443.916 -0.365043 -13194 GPRESSURE: 695100 608.332 -284.787 232.123 -229.495 836.826 63.0356 133.915 -16.5523 -1045.47 PRESSAVG: 695100 553.652 -35.7264 143.635 -35.7264 571.302 59.9288 148.179 41.2378 -1287.11 GPRESSAVG: 695100 553.868 -36.2978 147.817 -41.762 574.945 64.6088 152.062 42.2202 -1286.69 ENERGY: 695100 6359.2922 12270.7137 4997.3909 258.8039 -113847.3087 1419.4452 1.4214 0.0000 35157.6939 -53382.5475 308.0298 -88540.2414 -53198.3634 308.1399 -11958.2334 133.2278 454909.9485 -54.0537 -52.6247 SMD 695200 -9.32182 -10.6792 2.19215 0 0 -261.668 PRESSURE: 695200 -11858.9 -13.1121 164.911 -13.1121 -11681 177.201 177.645 148.173 -12913 GPRESSURE: 695200 760.62 -95.0291 81.9191 -36.257 781.093 264.694 92.6537 380.462 -803.248 PRESSAVG: 695200 658.915 -58.3054 51.5767 -58.3054 611.6 84.3904 63.3495 54.247 -1283.94 GPRESSAVG: 695200 660.216 -55.5664 43.5528 -59.768 609.283 90.8203 65.4027 50.4676 -1279.55 ENERGY: 695200 6317.1763 12192.0815 5082.2202 241.1654 -113873.6600 1593.8679 2.1263 0.0000 35074.1522 -53370.8701 307.2979 -88445.0223 -53188.7392 308.1925 -12150.9626 246.1552 455790.9486 -4.4736 -3.3493 SMD 695300 -9.50893 -10.7279 2.37 0 0 -274.095 PRESSURE: 695300 -12479 333.063 84.7513 333.063 -12321.2 61.3172 99.7591 43.4985 -13660.7 GPRESSURE: 695300 151.527 98.2669 336.756 138.4 538.949 71.3692 66.235 131.037 -1284.55 PRESSAVG: 695300 591.184 -15.1928 126.497 -15.1928 610.656 132.429 137.452 108.237 -1231.04 GPRESSAVG: 695300 596.795 -25.0121 133.824 -16.3743 612.185 118.235 134.393 108.347 -1239.96 ENERGY: 695300 6406.6696 12157.0384 5056.7925 242.1068 -113706.9231 1497.7891 1.3878 0.0000 35077.6920 -53267.4469 307.3289 -88345.1389 -53082.7978 307.6842 -12820.3036 -198.0235 456185.0001 -9.7336 -10.3271 SMD 695400 -9.37918 -10.759 2.30968 0 0 -269.973 PRESSURE: 695400 -12109.4 178.97 381.664 178.97 -12265.2 469.637 391.155 454.562 -13635.3 GPRESSURE: 695400 171.723 128.483 140.571 236.623 475.512 201.092 206.107 268.957 -1354.47 PRESSAVG: 695400 543.919 10.4494 128.352 10.4494 603.455 84.6148 144.01 62.8361 -1104.37 GPRESSAVG: 695400 536.624 6.09046 124.256 15.8924 594.521 80.1653 146.785 68.3254 -1102.78 ENERGY: 695400 6440.5828 12205.4802 5032.9611 242.7693 -113710.9890 1277.6955 1.1046 0.0000 35220.2117 -53290.1837 308.5776 -88510.3955 -53108.2630 308.4758 -12669.9562 -235.7451 456150.6891 14.3360 9.4543 SMD 695500 -9.4999 -10.5223 2.1412 0 0 -258.337 PRESSURE: 695500 -11666 -162.53 610.652 -162.53 -10867.6 -110.633 608.399 -127.24 -12650.9 GPRESSURE: 695500 561.421 -95.1059 380.302 -205.794 1113.76 75.4356 303.321 83.0815 -684.365 PRESSAVG: 695500 475.524 -13.3083 101.294 -13.3083 671.864 -17.7038 105.141 -32.403 -1124.35 GPRESSAVG: 695500 473.727 3.81091 102.204 -8.05357 667.618 -14.8793 100.752 -28.8345 -1122.11 ENERGY: 695500 6227.0269 12200.4011 5080.6800 262.7693 -113642.4054 1402.2188 1.4494 0.0000 35195.7772 -53272.0828 308.3635 -88467.8599 -53086.1543 308.8341 -11728.1679 330.2726 454871.2986 7.6786 6.4099 SMD 695600 -9.37222 -10.6636 2.29684 0 0 -269.22 PRESSURE: 695600 -11514.7 135.044 54.8634 135.044 -11376.5 -225.579 43.3093 -238.744 -12709.4 GPRESSURE: 695600 775.943 70.0572 52.7585 171.492 863.988 -4.8889 2.14435 119.862 -733.831 PRESSAVG: 695600 499.217 37.2148 195.083 37.2148 526.553 74.6944 187.203 60.8846 -1063.85 GPRESSAVG: 695600 502.444 27.198 205.963 37.9774 530.538 80.91 178.166 59.8156 -1060.64 ENERGY: 695600 6328.1316 12260.3839 4979.8693 222.9638 -113494.6903 1305.0458 1.5087 0.0000 35056.6385 -53340.1486 307.1445 -88396.7871 -53153.8345 307.3690 -11866.8756 302.0332 454834.9649 -12.6921 -9.2186 SMD 695700 -9.43069 -10.6516 2.03737 0 0 -251.262 PRESSURE: 695700 -11396.4 135.362 -92.5192 135.362 -11222.5 40.7949 -97.5053 35.069 -13636.9 GPRESSURE: 695700 625.936 64.4217 -136.236 132.052 732.788 212.85 -274.806 51.6846 -1347.61 PRESSAVG: 695700 315.064 1.50689 60.6218 1.50689 672.727 25.3428 53.8397 15.2389 -990.883 GPRESSAVG: 695700 318.156 10.1286 49.169 -7.22425 672.924 31.0089 62.0745 5.52234 -989.53 ENERGY: 695700 6411.7076 12153.2161 5051.1941 255.2961 -113476.9062 1359.6364 0.4898 0.0000 35007.4699 -53237.8961 306.7137 -88245.3660 -53050.5907 307.6235 -12085.2596 3.7058 456267.2670 -1.0305 0.5169 SMD 695800 -9.07032 -10.4384 1.82309 0 0 -236.443 PRESSURE: 695800 -11436.2 -287.084 192.291 -287.084 -11516.8 -46.0755 190.672 -51.6697 -13521.4 GPRESSURE: 695800 825.287 -178.986 -108.34 -240.799 402.157 82.1067 11.8749 219.027 -1381.75 PRESSAVG: 695800 505.908 16.1836 56.3103 16.1836 612.31 32.3741 57.5207 21.1498 -1117.88 GPRESSAVG: 695800 502.246 15.2721 55.6014 14.5312 617.967 23.0248 51.6968 28.1666 -1121.37 ENERGY: 695800 6326.2783 12408.0664 5030.8025 248.7190 -113440.4791 1116.9768 0.9239 0.0000 35049.8769 -53258.8352 307.0852 -88308.7122 -53073.3652 307.2790 -12158.1652 -51.4356 456298.0614 0.1117 -0.3869 SMD 695900 -9.39254 -10.7757 1.88538 0 0 -240.841 PRESSURE: 695900 -11527 52.5922 138.473 52.5922 -11408.6 320.695 119.927 321.556 -13268.8 GPRESSURE: 695900 622.977 -63.2566 138.234 -11.4899 676.495 324.508 301.735 202.615 -1105 PRESSAVG: 695900 496.253 -61.9676 43.3712 -61.9676 614.586 27.08 31.1754 23.5025 -1056.25 GPRESSAVG: 695900 492.182 -65.7233 53.7632 -55.6056 623.123 23.6598 36.4529 29.1966 -1050.33 ENERGY: 695900 6391.3720 12073.9839 5002.5159 251.4046 -113518.1045 1404.5864 1.2933 0.0000 35032.5645 -53360.3838 306.9335 -88392.9483 -53179.4520 307.9216 -12068.1393 64.8235 455365.6145 18.1968 21.6586 SMD 696000 -9.26139 -10.4895 1.92459 0 0 -243.635 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 696000 -11183.9 103.859 -106.208 103.859 -11292.4 -144.89 -117.756 -148.575 -13282.9 GPRESSURE: 696000 725.223 27.7141 -211.857 31.957 1141.22 39.0806 59.1055 19.303 -870.553 PRESSAVG: 696000 652.011 27.5856 171.645 27.5856 653.714 40.5033 161.741 41.5495 -1239.51 GPRESSAVG: 696000 650 26.5622 159.815 19.105 647.973 39.4377 158.015 34.7693 -1237.51 TIMING: 696000 CPU: 16175.3, 0.0233004/step Wall: 16175.3, 0.0233004/step, 34.3293 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 696000 6376.1403 12210.5204 5020.9467 246.6011 -113859.6986 1435.3765 0.7636 0.0000 35117.5378 -53451.8123 307.6780 -88569.3501 -53268.0121 307.3244 -11919.7331 331.9618 454734.4171 22.0719 20.1531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 696000 WRITING COORDINATES TO DCD FILE AT STEP 696000 WRITING COORDINATES TO RESTART FILE AT STEP 696000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 696000 FINISHED WRITING RESTART VELOCITIES SMD 696100 -9.3477 -10.8109 2.02384 0 0 -250.6 PRESSURE: 696100 -11398.9 -169.824 51.0782 -169.824 -11763.8 -98.4955 47.7153 -104.975 -13275.4 GPRESSURE: 696100 898.575 -74.8811 62.5561 -116.737 633.776 -105.716 -18.5593 -54.6014 -1020.71 PRESSAVG: 696100 534.152 -26.591 -11.2354 -26.591 681.775 37.1475 -16.3897 33.004 -1266.11 GPRESSAVG: 696100 542.001 -23.0574 -14.886 -14.9971 682.099 52.5625 -10.6385 28.7397 -1272.17 ENERGY: 696100 6350.0987 12142.1750 5009.5875 257.9294 -113725.1980 1406.7729 0.4174 0.0000 35241.7304 -53316.4866 308.7661 -88558.2170 -53132.0037 308.0856 -12146.0248 170.5472 454074.1230 -16.7290 -16.0233 SMD 696200 -9.47646 -10.7663 2.13951 0 0 -258.706 PRESSURE: 696200 -11775.2 -41.9073 62.3525 -41.9073 -11638.4 346.046 55.2623 335.485 -13839 GPRESSURE: 696200 558.634 65.4159 61.8578 214.759 914.583 183.3 -132.192 343.972 -1319.31 PRESSAVG: 696200 587.012 75.5394 105.13 75.5394 706.656 -6.8229 98.7362 -15.2399 -1269.74 GPRESSAVG: 696200 585.813 79.1344 115.017 70.356 713.345 -15.8896 94.0277 -18.8159 -1268.02 ENERGY: 696200 6463.3805 12287.9906 5032.8557 222.3287 -113910.0994 1613.2032 1.1018 0.0000 34938.3659 -53350.8731 306.1082 -88289.2389 -53170.1828 309.1328 -12417.5257 51.3017 454732.0385 7.9771 10.3781 LDB: ============= START OF LOAD BALANCING ============== 16224.3 LDB: ============== END OF LOAD BALANCING =============== 16224.3 SMD 696300 -9.49832 -10.5533 2.35979 0 0 -274.08 PRESSURE: 696300 -12255.1 -304.834 105.091 -304.834 -11536.9 46.377 100.289 30.6835 -14093 GPRESSURE: 696300 422.923 -18.8684 -38.3447 -77.8462 927.847 7.85986 -17.058 -177.908 -1455.43 PRESSAVG: 696300 496.193 -26.8792 143.621 -26.8792 705.069 51.7699 141.224 39.3696 -1230.73 GPRESSAVG: 696300 495.705 -26.2118 142.196 -32.2495 700.797 51.2174 134.22 39.4626 -1229.85 ENERGY: 696300 6377.9529 12172.8699 4999.6245 233.4859 -113380.7122 1118.6951 0.7917 0.0000 35107.9708 -53369.3213 307.5942 -88477.2921 -53182.3343 307.8073 -12628.3100 -34.8865 455005.4947 -9.8216 -11.1168 LDB: ============= START OF LOAD BALANCING ============== 16226.6 LDB: TIME 16226.6 LOAD: AVG 1.54016 MAX 1.5806 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25931 LDB: TIME 16226.6 LOAD: AVG 1.54016 MAX 1.5806 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25931 LDB: ============== END OF LOAD BALANCING =============== 16226.6 SMD 696400 -9.62952 -10.232 2.25657 0 0 -266.978 PRESSURE: 696400 -11744.3 -98.2813 39.2258 -98.2813 -11565.4 279.183 26.1641 272.074 -13464.6 GPRESSURE: 696400 736.567 -91.6463 191.509 23.6744 581.338 71.1834 146.91 312.16 -1106.97 PRESSAVG: 696400 543.779 -27.5945 86.2976 -27.5945 628.39 34.4765 78.0951 22.6653 -1181.06 GPRESSAVG: 696400 545.508 -42.9137 81.8778 -17.7229 618 35.6125 86.4296 23.9887 -1192.88 ENERGY: 696400 6408.1779 12144.1479 5037.0184 257.8699 -113734.9827 1435.8288 0.6753 0.0000 35051.9751 -53399.2895 307.1036 -88451.2646 -53215.0494 308.2164 -12258.0869 70.3125 453943.1856 -2.9638 -9.7908 SMD 696500 -9.14636 -10.5508 2.41659 0 0 -278.165 PRESSURE: 696500 -11924.4 284.758 -58.7057 284.758 -11590.6 321.965 -70.6355 325.134 -14145.9 GPRESSURE: 696500 165.566 296.102 28.0586 251.868 493.392 135.74 -255.305 248.642 -1729.04 PRESSAVG: 696500 504.942 -30.3615 74.4989 -30.3615 711.311 79.1138 62.9106 77.6297 -1210.15 GPRESSAVG: 696500 493.728 -19.1058 88.0213 -35.1109 709.06 84.0422 52.9029 82.6514 -1205.3 ENERGY: 696500 6340.8623 12208.3367 5011.3489 250.4892 -113445.7062 1099.3842 1.2506 0.0000 35101.2236 -53432.8106 307.5351 -88534.0343 -53241.7702 308.6317 -12553.6007 -356.6934 455082.5268 2.0343 -0.8380 SMD 696600 -9.36315 -10.3608 2.34731 0 0 -273.421 PRESSURE: 696600 -11473.7 -248.485 -190.537 -248.485 -11510.7 93.3964 -211.747 108.657 -12849.7 GPRESSURE: 696600 707.788 -138.588 -93.8716 -66.8173 653.246 77.056 -164.836 141.102 -769.49 PRESSAVG: 696600 602.21 4.97556 -14.7222 4.97556 673.983 71.0243 -32.4811 82.6 -1273.68 GPRESSAVG: 696600 604.012 13.7337 -15.1722 -5.24419 682.259 68.1238 -29.269 81.9842 -1270.67 ENERGY: 696600 6275.1355 12338.7216 5011.7198 236.1752 -113469.2138 1194.1163 1.8499 0.0000 34974.0887 -53437.4068 306.4212 -88411.4955 -53249.7405 307.9882 -11944.6845 197.1812 454805.6166 0.8374 5.2015 SMD 696700 -9.14323 -10.5602 2.11311 0 0 -257.219 PRESSURE: 696700 -11513.8 139.023 217.952 139.023 -11721.3 -550.381 197.621 -545.08 -12983.9 GPRESSURE: 696700 627.137 288.452 167.985 257.865 435.165 -480.832 47.8122 -264.071 -1025.07 PRESSAVG: 696700 515.372 68.6078 20.6992 68.6078 504.958 77.2693 1.1004 84.1275 -1007.25 GPRESSAVG: 696700 525.486 62.0074 6.58483 75.7434 506.273 74.2845 5.59298 94.7306 -1010.2 ENERGY: 696700 6395.7834 12119.3758 5054.2185 239.8623 -113491.3852 1207.5245 1.8587 0.0000 34993.7708 -53478.9912 306.5937 -88472.7620 -53300.5607 307.2340 -12073.0235 12.4094 455124.3570 4.3594 7.1853 SMD 696800 -9.21258 -10.5138 2.55765 0 0 -288.174 PRESSURE: 696800 -11393.9 -82.6906 -148.187 -82.6906 -11771 -203.339 -169.078 -193.676 -13426.5 GPRESSURE: 696800 704.443 47.0904 -219.602 110.758 524.553 -146.581 -139.602 4.70832 -1141.21 PRESSAVG: 696800 624.343 22.1971 39.8146 22.1971 567.424 -10.775 19.6551 -2.43878 -1154.63 GPRESSAVG: 696800 621.721 15.7543 54.4607 19.2552 572.693 -12.8424 9.13278 -13.7774 -1143.97 ENERGY: 696800 6350.1736 12149.6857 5020.4216 261.1113 -113741.1203 1244.6830 1.4959 0.0000 35231.4362 -53482.1131 308.6759 -88713.5493 -53291.9822 307.7431 -12197.1165 29.2632 454776.1298 12.3808 16.8138 SMD 696900 -9.28624 -10.4549 2.48612 0 0 -283.274 PRESSURE: 696900 -11613.2 17.4764 504.476 17.4764 -11796.7 -192.542 485.683 -186.882 -12700.6 GPRESSURE: 696900 764.984 -108.482 347.486 116.692 948.83 -35.1987 272.732 59.8872 -463.212 PRESSAVG: 696900 617.002 -9.51836 83.767 -9.51836 607.873 84.4664 63.9041 92.7399 -1223.6 GPRESSAVG: 696900 615.782 -13.1391 72.1104 -5.96586 606.577 80.6942 70.8901 92.481 -1223.67 ENERGY: 696900 6373.1663 12239.3967 4939.7935 261.5575 -113746.9535 1339.4686 1.8936 0.0000 35116.5714 -53475.1060 307.6696 -88591.6774 -53283.8317 307.1592 -12036.8265 416.8673 454908.8202 0.4241 -0.4367 SMD 697000 -9.50273 -10.4487 2.30958 0 0 -271.078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 697000 -11585.9 64.4811 68.0917 64.4811 -11293.6 -272.684 46.5313 -272.632 -13712.8 GPRESSURE: 697000 705.916 73.5207 144.459 -126.555 1042.38 -92.69 221.826 -74.7091 -1258.71 PRESSAVG: 697000 521.542 -41.7306 37.8436 -41.7306 643.407 13.955 17.7941 12.6742 -1167.6 GPRESSAVG: 697000 522.852 -42.712 45.9263 -42.8358 635.294 25.5972 24.214 9.56571 -1171.79 TIMING: 697000 CPU: 16198.4, 0.0231835/step Wall: 16198.4, 0.0231835/step, 34.1506 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 697000 6285.6233 12242.5121 5017.4434 268.3002 -113831.1304 1447.8255 2.5371 0.0000 35150.4386 -53416.4500 307.9663 -88566.8887 -53230.2791 308.0134 -12197.4343 163.1958 455969.9494 -0.8820 -4.5482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 697000 WRITING COORDINATES TO DCD FILE AT STEP 697000 WRITING COORDINATES TO RESTART FILE AT STEP 697000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 697000 FINISHED WRITING RESTART VELOCITIES SMD 697100 -9.69198 -9.98476 2.14651 0 0 -259.818 PRESSURE: 697100 -12447 -351.719 -16.5187 -351.719 -11413.5 72.6224 -36.4616 65.7293 -14046.1 GPRESSURE: 697100 108.394 -441.763 55.6316 -204.899 572.518 121.765 96.7821 110.688 -1740.53 PRESSAVG: 697100 576.224 -67.6576 61.4421 -67.6576 642.906 -6.85694 39.6837 -15.9417 -1224.19 GPRESSAVG: 697100 565.383 -71.9663 60.635 -63.1881 648.499 -11.1129 40.9394 -12.4446 -1232.34 ENERGY: 697100 6370.5589 12316.0768 5034.4118 253.9051 -113562.1117 1040.4219 3.7068 0.0000 35167.3483 -53375.6820 308.1144 -88543.0304 -53189.9412 308.7156 -12635.5111 -353.2055 457832.4582 -1.6876 -6.1511 SMD 697200 -9.4319 -10.0714 2.23068 0 0 -265.735 PRESSURE: 697200 -11879.9 -227.451 -60.5849 -227.451 -11556 -177.431 -75.264 -171.709 -13823.5 GPRESSURE: 697200 476.847 -205.953 -43.9431 -178.063 637.707 10.5525 -165.133 -99.2793 -1561.11 PRESSAVG: 697200 503.686 -106.531 -45.8424 -106.531 619.719 15.1803 -62.3906 15.3126 -1170.18 GPRESSAVG: 697200 511.265 -94.3625 -38.6475 -103.945 611.961 12.122 -61.0865 18.886 -1171.36 ENERGY: 697200 6486.2169 12178.1671 5018.8142 272.9438 -113786.3905 1366.4262 2.1442 0.0000 35218.7041 -53242.9740 308.5644 -88461.6781 -53060.3029 308.4548 -12419.7775 -148.8532 456348.5490 -15.5910 -16.0440 SMD 697300 -9.30808 -10.6772 2.14483 0 0 -259.84 PRESSURE: 697300 -10799 -102.885 18.7697 -102.885 -11712 -125.971 5.07523 -119.499 -13194.4 GPRESSURE: 697300 873.032 -195.368 97.7968 -221.557 228.703 22.1851 -228.902 -117.783 -1189.13 PRESSAVG: 697300 661.472 -5.73944 -36.8631 -5.73944 586.332 27.0007 -52.2701 33.8889 -1109.02 GPRESSAVG: 697300 649.015 -8.58844 -44.6981 -3.00633 593.643 32.8155 -60.4729 38.5593 -1109.99 ENERGY: 697300 6436.7677 12160.6485 5027.1024 256.0445 -113684.8844 1334.2069 3.3771 0.0000 35169.5802 -53297.1570 308.1340 -88466.7373 -53111.8078 308.6986 -11901.8209 -29.1305 456135.6983 46.2604 44.2233 SMD 697400 -9.62892 -10.6673 2.00632 0 0 -250.286 PRESSURE: 697400 -11279.8 214.748 82.2705 214.748 -11556.8 -126.277 57.0679 -111.785 -12943.9 GPRESSURE: 697400 580.063 14.5594 123.577 81.9773 401.752 -112.428 -31.0667 16.5915 -814.625 PRESSAVG: 697400 540.409 -102.555 -34.578 -102.555 504.526 -97.6699 -55.738 -86.2111 -1124.06 GPRESSAVG: 697400 546.36 -105.188 -32.7079 -109.225 507.678 -90.1428 -54.7172 -97.1964 -1115.85 ENERGY: 697400 6321.8719 12236.6793 5039.8602 233.7144 -113475.2099 1032.0088 3.4128 0.0000 35239.0928 -53368.5697 308.7430 -88607.6625 -53183.4709 308.3713 -11926.8282 55.7300 456477.8436 -26.3745 -20.6033 SMD 697500 -9.67365 -10.6372 2.09619 0 0 -256.599 PRESSURE: 697500 -11331.9 -35.202 -421.222 -35.202 -11742.2 -258.139 -439.453 -235.52 -13251.3 GPRESSURE: 697500 606.894 59.5504 -317.5 -3.64253 523.745 -123.648 -281.348 -2.23806 -924.332 PRESSAVG: 697500 449.739 -40.6222 -142.364 -40.6222 478.302 -66.732 -166.001 -49.1238 -943.423 GPRESSAVG: 697500 458.692 -29.6058 -140.14 -48.3246 480.484 -70.9431 -161.639 -37.6057 -941.596 ENERGY: 697500 6444.5004 12139.1555 5071.8109 259.7030 -113659.5242 1353.4926 1.9012 0.0000 34990.3159 -53398.6447 306.5634 -88388.9606 -53217.9533 307.6436 -12108.4854 68.7690 455760.3691 -5.1271 -0.8067 SMD 697600 -9.44942 -10.8158 2.12256 0 0 -258.501 PRESSURE: 697600 -12007.7 -235.991 -415.415 -235.991 -11801.1 -194.745 -443.493 -173.11 -13375.5 GPRESSURE: 697600 299.114 1.30348 -295.602 -66.7759 419.942 -67.6261 -298.898 -79.8012 -1065.14 PRESSAVG: 697600 521.925 -50.1455 -96.5829 -50.1455 541.067 -66.2961 -121.019 -45.6864 -1098.25 GPRESSAVG: 697600 525.282 -59.7018 -94.462 -34.4039 538.731 -69.5452 -109.092 -56.5355 -1100.32 ENERGY: 697600 6417.0482 12176.0539 5020.6586 248.6869 -113599.7767 1146.3987 2.8851 0.0000 35084.5995 -53503.4458 307.3894 -88588.0453 -53321.6471 307.6001 -12394.7534 -115.3619 455240.1697 -11.7518 -12.1023 SMD 697700 -9.75967 -10.4393 2.08803 0 0 -256.171 PRESSURE: 697700 -11630.4 -174.655 -196.322 -174.655 -11910.3 -319.551 -212.569 -312.986 -12855.8 GPRESSURE: 697700 745.237 15.402 -20.2403 -124.84 646.417 -341.047 -200.205 -199.996 -520.827 PRESSAVG: 697700 581.302 -29.8229 -95.9521 -29.8229 562.97 -87.3164 -118.487 -73.6318 -1150.43 GPRESSAVG: 697700 574.577 -23.6639 -107.575 -33.5082 564.341 -89.3124 -127.807 -75.8247 -1143.92 ENERGY: 697700 6338.5682 12265.9441 4995.6608 236.8477 -113738.1877 1373.4736 1.6746 0.0000 34973.6787 -53552.3401 306.4176 -88526.0187 -53364.6268 307.1663 -12132.1856 290.2761 454847.4322 -2.0524 -1.6684 SMD 697800 -9.51611 -10.6927 1.96136 0 0 -247.44 PRESSURE: 697800 -12134.5 -216.42 -107.184 -216.42 -12105.1 -193.251 -111.374 -183.107 -12697.3 GPRESSURE: 697800 535.066 -157.107 70.6783 -105.113 660.497 -49.8933 53.6079 -135.212 -562.628 PRESSAVG: 697800 601.532 -52.4799 96.6504 -52.4799 620.88 -114.285 90.8722 -106.839 -1231.66 GPRESSAVG: 697800 607.588 -54.0515 98.5725 -62.2105 619.461 -114.356 96.8336 -99.3417 -1244.08 ENERGY: 697800 6373.4649 12181.6577 5014.8712 238.2652 -113535.0149 1109.9899 0.5924 0.0000 35028.7119 -53587.4617 306.8998 -88616.1736 -53406.0003 307.1900 -12312.2820 210.9785 454385.9491 -3.0830 -5.6758 SMD 697900 -9.28439 -10.5394 2.36603 0 0 -275.625 PRESSURE: 697900 -11821.4 -410.557 -205.682 -410.557 -11782.1 -494.911 -215.184 -478.242 -13268.1 GPRESSURE: 697900 610.194 -312.712 -46.3715 -168.276 708.769 -338.461 -290.871 -400.724 -938.139 PRESSAVG: 697900 533.838 -71.9198 65.5141 -71.9198 631.917 -52.8331 59.5675 -39.3937 -1111.55 GPRESSAVG: 697900 525.533 -82.1671 69.5197 -65.4607 628.793 -42.1609 54.466 -39.3244 -1109.89 ENERGY: 697900 6375.8209 12158.9120 5050.5816 243.8487 -113860.8844 1324.7478 1.0736 0.0000 35026.6817 -53679.2181 306.8820 -88705.8998 -53496.3427 307.2231 -12290.5124 126.9411 454397.3233 18.0689 14.8124 SMD 698000 -9.47479 -10.7874 2.20498 0 0 -264.505 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 698000 -11665.5 -137.89 -167.266 -137.89 -12244.6 -486.842 -168.067 -479.278 -13205 GPRESSURE: 698000 565.19 110.431 62.141 -122.287 329.702 -221.459 -92.7536 -75.2655 -1142.69 PRESSAVG: 698000 604.528 15.8969 -39.6058 15.8969 581.173 -20.5127 -43.0722 -10.0835 -1142.24 GPRESSAVG: 698000 609.074 28.0924 -38.4126 16.0606 571.556 -24.608 -48.3345 -19.3457 -1140.3 TIMING: 698000 CPU: 16221.7, 0.0233004/step Wall: 16221.7, 0.0233004/step, 34.3162 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 698000 6420.4376 12083.9143 5042.1489 239.7025 -113572.4373 1150.2905 1.8644 0.0000 35010.7826 -53623.2964 306.7427 -88634.0790 -53440.7751 307.3196 -12371.7190 -82.6009 454942.6646 14.4861 13.4418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 698000 WRITING COORDINATES TO DCD FILE AT STEP 698000 WRITING COORDINATES TO RESTART FILE AT STEP 698000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 698000 FINISHED WRITING RESTART VELOCITIES SMD 698100 -9.39236 -10.6551 2.22731 0 0 -266.126 PRESSURE: 698100 -11651.7 -379.058 -70.727 -379.058 -10870.1 -494.195 -68.3177 -491.463 -12974.1 GPRESSURE: 698100 724.449 -182.067 190.631 -80.6059 1018.84 -314.39 -14.2654 -213.941 -948.668 PRESSAVG: 698100 523.001 3.5641 2.58097 3.56411 638.068 -179.905 4.89232 -174.149 -1088.48 GPRESSAVG: 698100 520.942 -0.101457 -4.36363 -0.662393 641.81 -183.398 3.4517 -159.592 -1086.83 ENERGY: 698100 6353.2634 12267.5429 5027.7589 222.7540 -113751.5665 1260.8361 0.9785 0.0000 34999.7414 -53618.6913 306.6460 -88618.4327 -53429.7158 306.7008 -11831.9734 264.8754 454911.7225 24.1966 25.3065 SMD 698200 -10.0777 -10.4664 2.31807 0 0 -272.501 PRESSURE: 698200 -11527 -252.912 151.924 -252.912 -11326.2 -85.4597 155.52 -69.2077 -13134.7 GPRESSURE: 698200 852.691 118.286 137.07 -22.0803 686.85 51.3835 170.783 73.3107 -1086.56 PRESSAVG: 698200 523.403 -28.612 41.9564 -28.612 606.251 -56.6991 45.686 -46.6665 -1129.26 GPRESSAVG: 698200 519.483 -25.9847 46.0877 -23.6814 618.177 -56.585 38.9175 -54.2286 -1122.52 ENERGY: 698200 6498.3258 12161.5234 4946.1442 247.2007 -113631.1153 1223.2210 0.8935 0.0000 34973.1484 -53580.6583 306.4130 -88553.8067 -53410.8638 307.8063 -11995.9841 150.9924 454799.4586 0.1321 5.0449 SMD 698300 -9.65922 -10.3481 2.28722 0 0 -270.427 PRESSURE: 698300 -12308.7 -13.9983 -171.642 -13.9983 -12065.2 72.5448 -168.467 96.0508 -13216.1 GPRESSURE: 698300 42.9115 33.756 -113.389 16.8726 70.931 -243.442 -163.891 -98.7842 -1186.56 PRESSAVG: 698300 605.553 -12.0719 -79.0119 -12.0719 595.625 -59.3829 -77.0214 -39.2675 -1119.28 GPRESSAVG: 698300 607.014 -10.6235 -74.9753 -29.1634 592.083 -67.6904 -67.2562 -46.159 -1120.8 ENERGY: 698300 6375.4314 12175.3634 5026.5041 248.8798 -113478.5333 1058.5962 1.2083 0.0000 35000.7732 -53591.7770 306.6550 -88592.5502 -53410.6076 307.6691 -12530.0040 -357.5718 455454.3099 27.2982 26.0981 SMD 698400 -9.26367 -10.522 2.18777 0 0 -263.587 PRESSURE: 698400 -12125.8 -535.3 69.9868 -535.3 -11695.2 -58.3137 65.8086 -38.3403 -13045.6 GPRESSURE: 698400 614.245 -408.898 -22.7554 -428.39 707.211 53.4013 38.582 -141.859 -801.026 PRESSAVG: 698400 503.568 -59.6629 -0.259383 -59.6629 532.088 17.225 -0.853382 36.9096 -1044.92 GPRESSAVG: 698400 508.583 -64.0136 -0.684464 -48.5396 534.133 22.5639 -14.1222 37.105 -1045.47 ENERGY: 698400 6341.5390 12209.6184 5050.5526 249.3972 -113640.3050 1055.1474 1.2177 0.0000 35134.1063 -53598.7265 307.8232 -88732.8327 -53413.2314 306.9519 -12288.8922 173.4764 454388.0170 -3.0892 -0.9191 SMD 698500 -9.60404 -10.2134 2.33002 0 0 -273.54 PRESSURE: 698500 -11769.7 203.202 -142.446 203.202 -11927.9 34.3682 -151.933 61.4755 -13312.7 GPRESSURE: 698500 1018.03 -19.5451 -99.0811 162.245 660.66 -64.3605 -231.772 127.773 -1014.11 PRESSAVG: 698500 489.075 -22.0701 78.47 -22.0701 568.344 -41.893 74.4308 -15.7515 -1091.79 GPRESSAVG: 698500 484.589 -16.6454 72.5543 -20.2141 571.954 -41.8919 82.0525 2.23874 -1097.86 ENERGY: 698500 6417.1748 12251.9169 5098.1308 226.1578 -113853.3830 1319.7297 1.4301 0.0000 35011.4104 -53527.4325 306.7482 -88538.8429 -53348.1557 306.7860 -12336.7746 221.5282 454154.0030 -11.4565 -13.7728 SMD 698600 -9.12062 -10.3913 2.39736 0 0 -278.288 PRESSURE: 698600 -12009.8 -201.407 502.47 -201.407 -11913.1 313.153 485.01 333.868 -12350.7 GPRESSURE: 698600 686.299 -247.849 302.701 -157.201 811.09 154.194 214.112 32.7122 -268.846 PRESSAVG: 698600 555.993 -2.62345 101.215 -2.62345 449.175 120.967 86.1605 143.133 -1024.31 GPRESSAVG: 698600 548.031 -3.84114 108.58 -14.061 449.274 126.427 93.4253 122.12 -1022.54 ENERGY: 698600 6418.4315 12125.6509 5061.2743 238.1099 -113780.3844 1436.2443 1.6212 0.0000 35045.4095 -53453.6427 307.0461 -88499.0522 -53266.4489 307.3537 -12091.2073 409.5144 455474.4867 -6.3811 -8.4131 SMD 698700 -9.41633 -10.5718 2.1389 0 0 -260.4 PRESSURE: 698700 -11961 69.6699 220.792 69.6699 -12165.4 408.079 205.996 412.282 -13411.2 GPRESSURE: 698700 531.337 -28.3615 -3.33468 -17.9793 507.915 127.177 2.49068 120.967 -1097.14 PRESSAVG: 698700 537.183 -5.75193 37.0939 -5.75193 591.083 132.582 23.3278 140.527 -1161.46 GPRESSAVG: 698700 537.024 -13.4145 42.6266 10.8943 580.687 127.125 8.74701 141.74 -1156.11 ENERGY: 698700 6503.2128 12219.8081 5097.6236 248.1457 -113753.2794 1074.0555 0.9916 0.0000 35103.4230 -53506.0192 307.5544 -88609.4422 -53325.5617 307.3017 -12512.5395 -19.2965 455043.8077 -11.0630 -12.7996 SMD 698800 -9.04179 -10.4604 2.16026 0 0 -261.954 PRESSURE: 698800 -11885.9 -246.407 -284.291 -246.407 -12015.1 116.407 -293.414 118.007 -12921 GPRESSURE: 698800 491.66 -346.803 -117.758 -285.31 624.021 -30.5039 -192.985 -3.06379 -1092.77 PRESSAVG: 698800 544.646 -79.6103 -38.9297 -79.6103 610.503 70.0298 -50.5977 73.845 -1071.75 GPRESSAVG: 698800 545.85 -74.8845 -41.6366 -79.772 612.395 76.9897 -40.9958 78.366 -1081.57 ENERGY: 698800 6318.0734 12191.0435 5029.2669 227.4775 -113613.6898 1051.0198 0.8907 0.0000 35189.6183 -53606.2998 308.3095 -88795.9181 -53416.4624 308.1860 -12273.9841 7.6374 454464.9657 27.7986 25.5598 SMD 698900 -9.43845 -10.6951 2.0926 0 0 -257.322 PRESSURE: 698900 -11687.6 -12.0674 75.0948 -12.0674 -11799.6 -236.876 59.7043 -223.053 -13209.8 GPRESSURE: 698900 573.184 -114.264 -170.003 -94.4095 512.455 -116.663 81.5354 -254.277 -1126.89 PRESSAVG: 698900 455.898 -13.3053 -4.74355 -13.3053 668.993 -7.09285 -14.1822 0.537076 -1106.75 GPRESSAVG: 698900 449.949 -5.74727 -2.11067 -21.8298 668.314 -12.7044 -13.3584 13.3688 -1098.08 ENERGY: 698900 6397.9386 12149.0478 5057.1681 263.3772 -113656.6654 1087.7965 1.3055 0.0000 35075.9451 -53624.0866 307.3136 -88700.0317 -53436.9853 307.2925 -12232.3228 -13.7517 454149.8205 6.0469 6.7292 SMD 699000 -8.96021 -10.271 2.1749 0 0 -263.11 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 699000 -12050.7 132.286 -4.28958 132.286 -11323.1 152.122 -20.8104 156.628 -13471.3 GPRESSURE: 699000 298.208 153.939 -148.455 14.785 782.839 148.02 -145.868 37.4877 -1181.21 PRESSAVG: 699000 501.634 31.9958 -43.651 31.9958 677.427 34.0719 -62.3716 42.3702 -1201.82 GPRESSAVG: 699000 505.89 26.4194 -55.6556 41.9129 671.154 25.557 -64.8268 38.5501 -1192.78 TIMING: 699000 CPU: 16245.1, 0.0233782/step Wall: 16245.1, 0.0233782/step, 34.4244 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 699000 6319.2253 12131.2830 5039.9698 262.2347 -113772.5658 1102.0683 1.7781 0.0000 35270.2263 -53645.7803 309.0158 -88916.0065 -53460.9312 307.0224 -12281.6804 -33.3863 454823.1635 -7.5877 -5.2454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 699000 WRITING COORDINATES TO DCD FILE AT STEP 699000 WRITING COORDINATES TO RESTART FILE AT STEP 699000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 699000 FINISHED WRITING RESTART VELOCITIES SMD 699100 -9.33193 -10.2727 2.52925 0 0 -287.799 PRESSURE: 699100 -11800.4 -13.972 213.109 -13.972 -11286 252.672 196.134 256.433 -13201.8 GPRESSURE: 699100 384.641 83.1795 77.629 79.5851 782.635 300.139 98.5366 441.492 -1430.53 PRESSAVG: 699100 471.767 -49.6398 -74.2218 -49.6398 792.857 -30.877 -88.8532 -25.9858 -1210.28 GPRESSAVG: 699100 477.476 -59.7643 -71.9418 -40.9464 794.732 -24.0765 -83.8273 -27.494 -1220.87 ENERGY: 699100 6459.1094 12155.5582 5078.7028 250.8391 -114010.6582 1348.0467 2.3601 0.0000 35076.3693 -53639.6726 307.3173 -88716.0419 -53454.7480 307.7242 -12096.0537 -87.7519 454518.4203 18.1138 17.1137 SMD 699200 -9.49731 -10.0767 1.96682 0 0 -248.792 PRESSURE: 699200 -11521.1 -124.828 242.744 -124.828 -11244.2 -12.416 236.839 2.82579 -13164.5 GPRESSURE: 699200 945.911 -90.8599 173.017 -175.495 915.469 171.547 218.902 232.789 -1161.97 PRESSAVG: 699200 500.177 -42.9605 -27.5309 -42.9605 654.046 6.12519 -36.9926 15.7949 -1203.75 GPRESSAVG: 699200 496.385 -28.3676 -23.6191 -58.8435 662.503 11.5651 -44.4408 12.941 -1201.19 ENERGY: 699200 6345.0065 12194.8620 5050.9102 242.7799 -114018.2945 1415.6143 0.9169 0.0000 35009.2589 -53758.9458 306.7294 -88768.2047 -53577.9431 306.7505 -11976.6169 233.1378 454441.7437 -16.5085 -14.1015 SMD 699300 -9.46038 -10.091 2.78296 0 0 -305.566 PRESSURE: 699300 -11527 -327.791 142.981 -327.791 -11408.9 -229.87 128.021 -213.421 -13136.1 GPRESSURE: 699300 902.757 -227.003 106.842 -161.219 737.857 -4.25581 153.951 124.108 -1133.05 PRESSAVG: 699300 579.761 -116.482 75.7979 -116.482 579.86 -68.815 65.2371 -52.8529 -1267.13 GPRESSAVG: 699300 587.722 -123.471 73.6453 -113.053 578.953 -74.4692 70.5915 -44.391 -1264.49 ENERGY: 699300 6316.8435 12199.5353 5050.6788 246.8990 -114202.8763 1552.8376 1.1576 0.0000 35149.4881 -53685.4364 307.9580 -88834.9245 -53500.4783 307.4058 -12023.9957 169.1871 455020.9473 -35.8359 -32.6061 SMD 699400 -9.03553 -10.2569 2.31659 0 0 -273.232 PRESSURE: 699400 -11533.7 -297.698 -192.545 -297.698 -12092.2 -122.472 -217.348 -115.307 -13182.2 GPRESSURE: 699400 774.65 -113.975 32.4533 -258.911 238.189 -23.6947 -213.758 73.915 -1200.81 PRESSAVG: 699400 581.411 -22.4574 25.4165 -22.4574 515.488 33.3389 5.37401 47.2932 -1019.42 GPRESSAVG: 699400 581.398 -23.0038 21.3564 -15.6644 512.025 38.4986 -0.00563803 34.2957 -1021.93 ENERGY: 699400 6287.4420 12299.8597 5079.5221 258.4604 -113910.0802 1359.7279 1.5817 0.0000 35011.6554 -53611.8312 306.7503 -88623.4865 -53419.3588 307.9712 -12269.3685 -62.6585 455904.0932 25.8255 23.8297 SMD 699500 -9.53699 -10.5781 2.45627 0 0 -283.007 PRESSURE: 699500 -11608.2 343.094 131.519 343.094 -12026.8 -349.467 109.558 -335.529 -13362.3 GPRESSURE: 699500 738.549 311.743 -139.672 143.695 514.819 -150.264 -67.0096 -194.714 -1162.04 PRESSAVG: 699500 555.264 8.06627 38.9547 8.06627 578.607 -133.553 20.0715 -126.646 -1158.44 GPRESSAVG: 699500 547.801 8.27068 38.7852 -3.27954 583.08 -136.737 26.6693 -115.518 -1153.91 ENERGY: 699500 6421.8403 12293.7635 5041.1310 235.7901 -114073.9893 1457.2385 1.9159 0.0000 35005.3387 -53616.9713 306.6950 -88622.3099 -53432.3017 307.7014 -12332.4323 30.4434 455503.3825 -8.1899 -7.6781 SMD 699600 -9.76771 -10.2253 2.61846 0 0 -294.345 PRESSURE: 699600 -11962.1 86.4497 19.8659 86.4497 -11679.2 -480.414 2.49308 -470.246 -13699.6 GPRESSURE: 699600 464.481 246.495 -246.868 118.548 586.137 -134.026 -217.41 -223.978 -1343.58 PRESSAVG: 699600 535.36 23.8703 -90.8166 23.8703 678.386 -41.91 -109.848 -28.6553 -1146.33 GPRESSAVG: 699600 529.931 17.0405 -88.421 35.8953 684.565 -30.2668 -107.227 -41.7441 -1154.66 ENERGY: 699600 6391.4848 12222.8680 5060.4903 230.3327 -113924.2640 1321.5308 1.7040 0.0000 35076.9225 -53618.9309 307.3222 -88695.8534 -53430.8042 307.6379 -12446.9656 -97.6542 456464.2629 22.4715 19.9444 SMD 699700 -9.48057 -10.3842 2.42101 0 0 -280.696 PRESSURE: 699700 -10995 150.236 -231.398 150.236 -11163.9 -250.856 -259.301 -244.739 -13695.6 GPRESSURE: 699700 1139.69 36.6455 -329.344 269.816 1096.67 -102.38 -222.096 -31.7835 -1203.72 PRESSAVG: 699700 626.516 119.475 3.54892 119.475 612.995 -15.0588 -19.4199 -8.11457 -1253.02 GPRESSAVG: 699700 635.19 124.158 15.4606 110.857 601.692 -33.1169 -22.1789 -1.2957 -1252.51 ENERGY: 699700 6355.4163 12192.3846 4979.5061 236.3735 -113879.2830 1481.7343 2.8283 0.0000 34991.4076 -53639.6324 306.5730 -88631.0400 -53457.3734 307.2875 -11951.4973 344.2094 454543.5767 -4.5021 -5.2081 SMD 699800 -9.24432 -10.5852 2.61347 0 0 -294.137 PRESSURE: 699800 -11577.9 115.798 223.133 115.798 -11559.9 -573.323 208.909 -571.325 -13506.2 GPRESSURE: 699800 627.255 59.8998 34.6563 46.9306 640.031 -366.818 144.267 -258.727 -1239.35 PRESSAVG: 699800 650.327 -1.11022 50.1161 -1.11022 589.763 -47.758 32.1162 -47.5987 -1135.14 GPRESSAVG: 699800 643.311 -2.40156 46.7798 2.13807 598.346 -39.7238 29.5598 -45.311 -1129.68 ENERGY: 699800 6304.1451 12164.0013 5068.2170 248.1629 -113745.2766 1265.4028 1.0834 0.0000 35145.1778 -53549.0862 307.9202 -88694.2640 -53365.1457 307.4043 -12214.6510 9.3106 455750.6224 34.9832 37.3257 SMD 699900 -9.60243 -10.0284 2.51074 0 0 -287.069 PRESSURE: 699900 -11767.6 -39.1907 -2.35508 -39.1907 -11970.7 -344.91 -12.9699 -336.419 -13297.3 GPRESSURE: 699900 546.962 137.37 119.676 26.1679 420.001 -213.727 -209.504 -225.205 -1442.87 PRESSAVG: 699900 505.753 97.0339 60.7184 97.0339 520.623 -159.371 48.669 -151.768 -1127.66 GPRESSAVG: 699900 513.831 92.4852 52.5426 96.3141 519.176 -162.675 55.1472 -158.435 -1136.56 ENERGY: 699900 6391.4775 12269.6761 5099.2813 243.2840 -113423.7251 1014.4205 1.1299 0.0000 34908.5451 -53495.9108 305.8470 -88404.4558 -53309.5463 307.0175 -12345.1880 -158.6364 456085.2992 -33.7601 -34.5164 SMDTITLE: TS CURRENT_POSITION FORCE SMD 700000 -9.56599 -9.92609 2.42652 0 0 -281.287 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 700000 -12341.2 -31.565 -464.771 -31.565 -12069.1 -43.7986 -479.694 -35.5023 -13621.6 GPRESSURE: 700000 118.109 -40.8936 -307.583 65.0899 617.359 -17.1472 -413.911 -9.896 -1585.16 PRESSAVG: 700000 612.122 73.2356 42.9677 73.2356 606.651 -93.3762 28.4419 -81.3262 -1180.82 GPRESSAVG: 700000 618.479 74.1945 49.2048 77.6667 607.471 -93.6948 24.6118 -79.2934 -1183.11 TIMING: 700000 CPU: 16268.4, 0.0232467/step Wall: 16268.4, 0.0232467/step, 34.2243 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700000 6352.4642 12345.4225 5003.2698 256.4085 -113546.5368 1127.2656 0.9722 0.0000 34983.0464 -53477.6876 306.4997 -88460.7339 -53289.9897 307.6990 -12677.2770 -283.2312 455813.7615 12.6512 14.2808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700000 WRITING COORDINATES TO DCD FILE AT STEP 700000 WRITING COORDINATES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART VELOCITIES SMD 700100 -9.24562 -10.1671 2.47568 0 0 -284.772 PRESSURE: 700100 -11254.8 -203.218 -135.658 -203.218 -11919.2 -108.683 -160.041 -105.462 -12880.4 GPRESSURE: 700100 862.799 -140.492 -223.498 -148.667 468.237 -247.253 -100.757 -12.6586 -602.007 PRESSAVG: 700100 583.57 -104.031 -37.87 -104.031 601.331 -71.4409 -58.0832 -65.6582 -1195.81 GPRESSAVG: 700100 572.102 -99.6861 -35.5716 -106.706 593.755 -65.666 -56.8708 -68.0566 -1188.49 ENERGY: 700100 6360.8001 12289.1681 5077.7500 247.0228 -113732.0501 1282.3331 1.6515 0.0000 35001.3925 -53471.9319 306.6604 -88473.3244 -53288.7416 307.2465 -12018.1300 243.0094 455716.4569 -3.6357 -7.5456 SMD 700200 -9.00935 -10.4371 2.62014 0 0 -294.878 PRESSURE: 700200 -11970.7 -421.877 214.197 -421.877 -11212.2 51.3308 199.371 44.044 -12771.2 GPRESSURE: 700200 557.284 -198.832 166.456 -231.997 1127.57 85.9701 195.992 80.6668 -581.474 PRESSAVG: 700200 493.973 -6.39632 -18.2087 -6.39632 693.333 -36.9211 -42.3239 -38.0245 -1138.47 GPRESSAVG: 700200 493.149 -6.0994 -32.4084 -5.61231 698.036 -39.8459 -36.9957 -34.2506 -1144.48 ENERGY: 700200 6365.9280 12249.4545 5075.7453 251.0954 -114058.9579 1560.0124 1.6313 0.0000 35062.5001 -53492.5910 307.1958 -88555.0911 -53298.4526 308.5518 -11984.7074 367.7924 454637.5898 16.2801 15.5678 LDB: ============= START OF LOAD BALANCING ============== 16317.4 LDB: ============== END OF LOAD BALANCING =============== 16317.4 SMD 700300 -9.55346 -10.0249 2.51908 0 0 -287.927 PRESSURE: 700300 -11735.6 -477.678 13.8482 -477.678 -11748.7 68.1695 5.94673 69.1946 -14003.1 GPRESSURE: 700300 503.594 -149.452 52.5189 -273.82 447.827 144.139 23.5635 73.0263 -1508.29 PRESSAVG: 700300 488.306 -67.001 90.0464 -67.001 710.99 4.64665 77.5907 4.88097 -1195.22 GPRESSAVG: 700300 493.251 -54.6595 90.8404 -70.8496 705.97 14.8756 76.6518 -5.96144 -1183.32 ENERGY: 700300 6473.4621 12195.6045 5073.2102 258.5358 -113815.4283 1196.9865 1.0444 0.0000 35074.3126 -53542.2721 307.2993 -88616.5847 -53358.5447 307.6340 -12495.8274 -185.6219 454977.4376 1.3594 5.3014 LDB: ============= START OF LOAD BALANCING ============== 16319.8 LDB: TIME 16319.8 LOAD: AVG 1.53438 MAX 1.58288 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25048 LDB: TIME 16319.8 LOAD: AVG 1.53438 MAX 1.58288 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25048 LDB: ============== END OF LOAD BALANCING =============== 16319.8 SMD 700400 -9.6528 -10.3403 1.85649 0 0 -241.96 PRESSURE: 700400 -11800.7 -55.6292 58.08 -55.6292 -11754.5 83.7306 45.5201 90.2473 -13742.8 GPRESSURE: 700400 566.5 -19.5064 -108.991 -168.868 657.069 10.9552 -126.718 -139.7 -1265.6 PRESSAVG: 700400 425.038 -100.275 113.649 -100.275 660.937 21.5207 103.684 27.2316 -1044.66 GPRESSAVG: 700400 429.359 -111.646 126.045 -102.876 657.173 13.1475 100.721 44.28 -1051.62 ENERGY: 700400 6442.0459 12172.6377 5022.0915 255.0358 -113915.1929 1288.2235 2.1832 0.0000 35109.4307 -53623.5446 307.6070 -88732.9753 -53440.3937 308.0343 -12432.6706 -14.0103 453366.0892 13.7728 11.6380 SMD 700500 -9.82814 -10.3296 2.10323 0 0 -259.172 PRESSURE: 700500 -11355.5 309.712 458.779 309.712 -11651.4 102.18 447.561 110.714 -13147.1 GPRESSURE: 700500 1102.84 330.759 288.062 255.942 681.496 -87.2724 124.188 -65.9911 -999.994 PRESSAVG: 700500 598.92 -38.5832 35.1599 -38.5832 570.016 -64.6713 23.3078 -59.7177 -1158.95 GPRESSAVG: 700500 595.733 -42.9233 31.1963 -40.2204 577.219 -61.8683 20.4635 -71.4222 -1173.7 ENERGY: 700500 6353.6462 12244.3478 5053.4702 240.1991 -113795.4075 1255.7643 1.1634 0.0000 35041.3985 -53605.4180 307.0109 -88646.8164 -53418.8188 307.8711 -12051.3068 261.4472 453775.1847 3.3288 -0.2501 SMD 700600 -8.98511 -10.3427 1.82509 0 0 -239.917 PRESSURE: 700600 -11806 -50.4591 721.272 -50.4591 -12019.3 113.412 708.869 122.416 -12764 GPRESSURE: 700600 514.775 45.2123 444.308 3.82282 520.679 199.806 359.105 334.657 -727.61 PRESSAVG: 700600 602.452 -4.51771 111.749 -4.51771 580.25 19.4394 97.332 34.6851 -1213.35 GPRESSAVG: 700600 599.059 5.28025 99.3071 8.90631 594.1 18.9217 95.1138 36.1135 -1212.05 ENERGY: 700600 6452.2439 12253.4844 5073.3514 229.7802 -113881.8202 1178.6278 2.0108 0.0000 35119.9377 -53572.3840 307.6991 -88692.3217 -53386.0896 306.9978 -12196.4315 102.6147 453888.5806 -10.2169 -6.2980 SMD 700700 -9.68573 -10.3986 2.51691 0 0 -288.054 PRESSURE: 700700 -12174.5 13.5732 -19.7483 13.5732 -11721.9 12.0738 -39.5088 30.0811 -13346.9 GPRESSURE: 700700 128.009 -21.6412 -129.16 22.1214 768.094 -73.9541 -12.2821 142.428 -1229.19 PRESSAVG: 700700 462.214 -41.1687 149.618 -41.1687 498.61 33.0477 135.42 45.7807 -974.768 GPRESSAVG: 700700 460.277 -40.5702 149.014 -55.1956 482.854 32.3854 150.549 52.0518 -969.294 ENERGY: 700700 6418.1319 12081.7139 5061.7120 246.3709 -113590.5848 1291.7934 2.3591 0.0000 34885.8725 -53602.6311 305.6483 -88488.5035 -53420.8260 307.1935 -12414.4007 -111.0303 455286.7652 -4.6484 -8.7211 SMD 700800 -9.31441 -10.3536 2.57707 0 0 -292.303 PRESSURE: 700800 -11699.7 -72.1701 279.888 -72.1701 -11328.6 180.298 253.536 190.168 -13031 GPRESSURE: 700800 744.373 120.045 233.422 135.291 930.946 -31.3593 235.481 105.088 -934.486 PRESSAVG: 700800 563.654 -135.588 156.59 -135.588 626.823 -88.5308 132.718 -74.0538 -1113.59 GPRESSAVG: 700800 555.982 -134.788 170.95 -130.096 631.3 -94.0914 114.784 -68.0728 -1109.71 ENERGY: 700800 6404.1148 12303.5537 5004.9322 249.4695 -114023.5434 1418.0511 2.2537 0.0000 35046.4021 -53594.7663 307.0548 -88641.1684 -53404.6244 307.3436 -12019.7730 246.9444 454968.5863 25.6292 25.8573 SMD 700900 -9.23505 -10.3186 2.58502 0 0 -292.925 PRESSURE: 700900 -10807.7 -667.777 85.3813 -667.777 -11778.1 -156.648 62.2108 -142.928 -12993.6 GPRESSURE: 700900 1170.65 -245.159 276.714 -315.371 523.631 -6.42813 41.5116 -188.081 -1069.23 PRESSAVG: 700900 605.521 -80.0251 10.5169 -80.0251 518.924 -86.7312 -12.9528 -77.2317 -1150.1 GPRESSAVG: 700900 617.726 -79.8895 13.7074 -86.601 525.152 -82.9934 -3.87695 -78.5432 -1160.1 ENERGY: 700900 6501.1890 12073.6500 4947.0026 245.2849 -113999.3965 1392.2491 1.7096 0.0000 35080.6774 -53757.6340 307.3551 -88838.3114 -53567.1241 307.7466 -11859.7990 208.3483 455381.9895 -8.5501 -5.7412 SMD 701000 -9.48153 -10.48 2.16485 0 0 -263.801 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 701000 -11451.9 -170.073 -41.2936 -170.073 -11336.1 -45.7415 -64.7104 -31.9546 -13271.5 GPRESSURE: 701000 366.365 4.25285 -19.6358 -81.5859 691.694 -90.1221 -101.381 87.1378 -1133.78 PRESSAVG: 701000 615.742 56.6875 27.1154 56.6875 458.36 -124.967 4.82735 -111.729 -1085.34 GPRESSAVG: 701000 609.975 50.9808 21.5062 57.9914 448.001 -136.8 -8.83827 -126.732 -1069.79 TIMING: 701000 CPU: 16291.7, 0.0232916/step Wall: 16291.7, 0.0232916/step, 34.2839 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 701000 6373.2358 12119.4549 4988.9831 234.9596 -113868.3375 1310.7665 2.4499 0.0000 35141.1632 -53697.3245 307.8850 -88838.4878 -53514.4140 306.8283 -12019.8508 -25.2418 455660.7244 -3.7475 -3.9375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 701000 WRITING COORDINATES TO DCD FILE AT STEP 701000 WRITING COORDINATES TO RESTART FILE AT STEP 701000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 701000 FINISHED WRITING RESTART VELOCITIES SMD 701100 -9.23882 -10.6067 2.60998 0 0 -294.798 PRESSURE: 701100 -11844.3 350.515 -175.593 350.515 -11972.7 -17.9099 -184.609 -22.3407 -13247 GPRESSURE: 701100 547.355 297.14 -237.1 225.336 593.873 -34.3717 -60.3577 16.872 -1030.99 PRESSAVG: 701100 605 -35.6064 85.9896 -35.6064 482.409 126.202 68.3793 132.433 -940.135 GPRESSAVG: 701100 613.603 -46.337 80.152 -33.6886 487.704 139.223 76.4559 137.116 -941.924 ENERGY: 701100 6478.4173 12134.6903 5011.7622 252.9073 -113889.2765 1352.3847 2.1590 0.0000 34933.8500 -53723.1058 306.0687 -88656.9558 -53540.7300 307.2532 -12354.6704 36.7455 455769.8370 49.0913 53.1275 SMD 701200 -9.60673 -10.3396 2.25061 0 0 -269.899 PRESSURE: 701200 -11587.6 -222.202 -69.3015 -222.202 -11795 -126.458 -90.2794 -118.214 -13150.1 GPRESSURE: 701200 708.567 -2.27698 -52.0562 -111.738 671.557 -130.882 -127.381 21.3154 -936.209 PRESSAVG: 701200 537.452 -19.2078 122.964 -19.2078 519.767 -26.5837 104.575 -22.8414 -1086.34 GPRESSAVG: 701200 537.081 -9.56853 130.071 -13.0737 520.193 -34.9594 98.7286 -21.7097 -1086.47 ENERGY: 701200 6412.1044 12192.8686 5056.9624 246.0531 -113862.0320 1226.7321 3.5052 0.0000 34975.2195 -53748.5867 306.4311 -88723.8063 -53565.6249 306.8503 -12177.5643 147.9717 455618.1070 -9.7076 -9.7314 SMD 701300 -9.46152 -10.4651 2.21232 0 0 -267.308 PRESSURE: 701300 -12193.8 -30.0236 56.9099 -30.0236 -11868.5 188.269 37.046 202.859 -13504 GPRESSURE: 701300 244.915 -124.02 -54.7105 46.3931 317.803 306.579 104.54 303.914 -1162.38 PRESSAVG: 701300 474.195 -9.59831 32.5312 -9.59831 450.972 -17.556 16.8708 -9.138 -979.307 GPRESSAVG: 701300 471.091 -5.96522 27.8323 -20.1885 448.698 -10.9271 16.9363 -5.05962 -979.507 ENERGY: 701300 6376.9834 12290.7622 4980.4885 237.5031 -113867.8975 1221.0241 3.1326 0.0000 35065.7672 -53692.2364 307.2244 -88758.0036 -53501.5688 306.7082 -12522.1022 -199.8856 456064.6687 -18.0468 -19.9059 SMD 701400 -9.12675 -10.3345 2.75739 0 0 -305.248 PRESSURE: 701400 -11872 -121.374 36.0836 -121.374 -11298.3 -228.083 11.009 -225.461 -13782 GPRESSURE: 701400 588.187 45.8783 144.351 58.7872 972.399 -26.566 -17.9041 -231.943 -1288.29 PRESSAVG: 701400 643.301 -60.2758 112.129 -60.2758 620.838 -136.84 88.3449 -124.847 -1128.66 GPRESSAVG: 701400 646.817 -61.2601 114 -53.495 620.326 -134.161 90.8418 -132.487 -1132.6 ENERGY: 701400 6358.6431 12237.3754 5030.6026 253.9176 -113873.9522 1236.2153 2.5291 0.0000 35093.0534 -53661.6157 307.4635 -88754.6691 -53474.2046 307.1755 -12317.4455 90.7662 456230.0073 45.1595 44.8458 SMD 701500 -9.35913 -10.3807 2.37272 0 0 -278.591 PRESSURE: 701500 -11681.9 -229.081 400.386 -229.081 -12087.3 232.531 371.633 246.28 -13932.1 GPRESSURE: 701500 497.631 68.2771 257.961 -70.6564 37.5093 193.215 485.707 115.605 -1649 PRESSAVG: 701500 581.358 -104.565 67.922 -104.565 573.616 -153.818 40.4144 -144.806 -1145.08 GPRESSAVG: 701500 581.162 -106.154 59.6334 -110.207 566.682 -160.457 54.4026 -141.999 -1142 ENERGY: 701500 6466.8517 12122.0921 4987.2467 234.1050 -113602.5613 1091.7653 3.2590 0.0000 35133.1061 -53564.1354 307.8144 -88697.2415 -53376.7861 307.5481 -12567.1235 -371.2880 456713.0364 3.2995 1.9497 SMD 701600 -9.401 -10.2225 2.49147 0 0 -286.911 PRESSURE: 701600 -11788.8 212.46 53.3878 212.46 -11553.2 -246.628 27.4535 -226.1 -13589.6 GPRESSURE: 701600 777.105 24.585 7.01501 258.487 666.863 -93.5527 -8.12869 -1.71852 -1263.88 PRESSAVG: 701600 685.368 -85.2781 149.67 -85.2781 618.372 -43.1852 124.943 -25.8995 -1199.94 GPRESSAVG: 701600 675.816 -82.5011 161.195 -78.2362 624.676 -28.3758 113.534 -26.6344 -1199.8 ENERGY: 701600 6404.5980 12153.0616 5041.3663 263.7836 -113756.0829 1324.5074 3.9095 0.0000 35063.0678 -53501.7887 307.2008 -88564.8565 -53313.2141 307.5903 -12310.5401 60.0302 455184.8279 34.6016 33.5649 SMD 701700 -9.19269 -10.4534 2.39725 0 0 -280.434 PRESSURE: 701700 -11562.2 -101.592 193.392 -101.592 -11170.8 -248.354 173.202 -233.9 -13134.4 GPRESSURE: 701700 818.928 -142.735 154.622 -416.142 1154.81 33.9284 109.825 44.6236 -926.839 PRESSAVG: 701700 672.903 -6.99124 44.0463 -6.99124 592.858 -8.13611 22.2625 11.2899 -1220.96 GPRESSAVG: 701700 672.273 -11.3077 37.0381 -7.57043 580.979 -21.1453 7.39006 14.2225 -1215.01 ENERGY: 701700 6394.0105 12136.8285 5042.5201 271.3899 -113875.4514 1313.2901 1.6098 0.0000 35141.6616 -53574.1409 307.8894 -88715.8024 -53392.2070 308.0103 -11955.7814 348.9653 454794.5970 14.9331 12.7467 SMD 701800 -9.21308 -10.4647 2.21717 0 0 -267.992 PRESSURE: 701800 -11468.1 -252.906 5.63563 -252.906 -11616.3 -238.406 -21.518 -213.193 -12751.5 GPRESSURE: 701800 800.513 -129.077 306.275 -237.596 829.284 -77.5848 -74.5061 -186.947 -822.344 PRESSAVG: 701800 394.826 34.6873 31.7861 34.6873 627.655 24.3659 10.0974 44.6076 -1064.14 GPRESSAVG: 701800 397.359 29.2063 28.3311 32.4962 632.462 18.0614 24.7535 40.9897 -1073.44 ENERGY: 701800 6416.7857 12072.4931 5025.2610 257.9999 -113782.2450 1224.5638 2.8565 0.0000 35208.7159 -53573.5691 308.4769 -88782.2851 -53387.3543 307.7352 -11945.3171 269.1512 454520.3259 -13.8872 -14.5389 SMD 701900 -9.22147 -10.5265 2.05552 0 0 -256.831 PRESSURE: 701900 -11955.9 -92.9265 181.321 -92.9265 -11329.1 -50.783 158.952 -34.468 -13222.5 GPRESSURE: 701900 494.797 -29.587 231.742 4.95688 772.276 152.722 32.7425 240.406 -1106.44 PRESSAVG: 701900 531.765 0.784557 30.2463 0.784557 551.927 97.992 6.91327 118.402 -1141.4 GPRESSAVG: 701900 534.317 16.3709 39.9843 -7.45757 553.144 115.303 11.9509 108.398 -1141.66 ENERGY: 701900 6435.4877 12344.7035 4988.6943 250.3932 -113881.8967 1182.5956 2.9626 0.0000 35112.1882 -53564.8716 307.6312 -88677.0598 -53377.2820 308.3459 -12169.1810 53.5439 455252.6585 -19.2374 -18.0675 SMD 702000 -9.32083 -10.5105 2.06517 0 0 -257.57 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 702000 -12267.8 -84.3765 188.281 -84.3765 -11621.2 -76.7846 166.96 -61.7233 -14134.1 GPRESSURE: 702000 -7.204 -61.4119 -29.0417 32.219 534.629 -124.49 124.827 119.906 -1720.76 PRESSAVG: 702000 459.942 -0.194523 27.645 -0.194523 686.96 64.8446 8.16535 79.048 -1185.64 GPRESSAVG: 702000 462.375 -9.88325 17.4275 11.026 682.583 58.0431 6.95365 90.5099 -1177.52 TIMING: 702000 CPU: 16314.9, 0.0232086/step Wall: 16314.9, 0.0232086/step, 34.1553 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 702000 6516.5995 12186.2384 5013.6748 266.5287 -113640.6072 1059.4956 2.0565 0.0000 35140.3006 -53455.7131 307.8775 -88596.0137 -53265.1100 307.8914 -12674.3580 -397.7795 454767.4789 -12.9135 -10.8542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 702000 WRITING COORDINATES TO DCD FILE AT STEP 702000 WRITING COORDINATES TO RESTART FILE AT STEP 702000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 702000 FINISHED WRITING RESTART VELOCITIES SMD 702100 -9.23884 -10.502 2.22739 0 0 -268.911 PRESSURE: 702100 -11621.4 53.0969 -123.079 53.0969 -11578.9 -64.2646 -148.536 -51.9234 -12975.1 GPRESSURE: 702100 648.913 14.4096 -105.787 232.363 652.139 -147.732 -209.83 -37.85 -975.753 PRESSAVG: 702100 558.981 81.3594 55.8124 81.3594 574.033 -4.14519 33.1389 9.18281 -1137.28 GPRESSAVG: 702100 553.95 99.4871 63.5869 78.7886 583.33 -4.09605 29.831 1.86148 -1137.21 ENERGY: 702100 6476.1081 12194.3043 5012.5567 244.5865 -113722.8047 1265.7706 2.8694 0.0000 35056.7062 -53469.9030 307.1451 -88526.6092 -53285.4763 307.9951 -12058.4794 108.4326 454340.1802 -1.4203 0.0229 SMD 702200 -9.28546 -10.5439 2.34594 0 0 -277.217 PRESSURE: 702200 -11747.3 369.707 342.499 369.707 -11241.9 -245.117 311.401 -232.044 -13393.7 GPRESSURE: 702200 537.16 197.424 113.69 130.976 858.095 -174.585 261.699 -263.641 -1203.29 PRESSAVG: 702200 483.515 103.186 56.1154 103.186 700.399 -58.588 28.464 -48.5732 -1182.38 GPRESSAVG: 702200 481.577 86.3494 51.3165 107.283 697.003 -57.626 31.7165 -49.8449 -1180.66 ENERGY: 702200 6467.6440 12034.2262 5070.1601 249.4414 -113670.2975 1134.1528 4.3125 0.0000 35215.5410 -53494.8196 308.5367 -88710.3606 -53310.1220 308.2759 -12127.6145 63.9895 455054.1627 0.5096 -0.6934 SMD 702300 -9.11482 -10.4423 2.37632 0 0 -279.398 PRESSURE: 702300 -12288.7 48.7141 -208.919 48.7141 -11646.1 -208.305 -231.077 -199.215 -13189 GPRESSURE: 702300 318.142 58.2376 -130.485 264.76 395.537 -10.5487 -144.658 -164.895 -1057.91 PRESSAVG: 702300 364.536 155.829 138.525 155.829 608.123 49.9396 108.245 63.0058 -1021.89 GPRESSAVG: 702300 369.218 158.179 147.333 155.046 610.694 50.9164 102.12 71.7279 -1024.02 ENERGY: 702300 6488.0151 12219.2018 5036.0906 267.4595 -113734.5973 1163.9818 4.4437 0.0000 34938.0945 -53617.3103 306.1059 -88555.4048 -53435.8426 307.5528 -12374.5845 -114.7445 455229.5027 -16.4096 -14.7041 SMD 702400 -9.27527 -10.5439 2.4484 0 0 -284.475 PRESSURE: 702400 -11881 283.483 -24.2303 283.483 -12044.1 399.048 -53.2705 414.795 -13810.9 GPRESSURE: 702400 557.858 127.838 15.75 206.223 334.769 402.93 -8.9942 409.372 -1418.06 PRESSAVG: 702400 493.45 80.0536 117.749 80.0536 598.952 32.3126 91.9243 42.2801 -1042.72 GPRESSAVG: 702400 496.033 81.358 105.935 70.3257 600.793 39.7307 98.6169 41.8358 -1050.88 ENERGY: 702400 6462.5439 12183.5806 4991.2588 228.5386 -113826.8071 1083.9775 4.9640 0.0000 35287.3993 -53584.5443 309.1662 -88871.9436 -53396.4836 308.2792 -12578.6446 -175.1450 455491.3732 16.5594 15.3143 SMD 702500 -9.0727 -10.4313 2.15853 0 0 -264.405 PRESSURE: 702500 -12456.3 250.977 111.671 250.977 -12084 225.32 92.1506 240.417 -13666.4 GPRESSURE: 702500 7.54888 177.602 18.7025 144.351 341.813 315.526 43.4466 327.719 -1258.37 PRESSAVG: 702500 599.029 99.0238 108.729 99.0238 576.705 -0.829382 84.4306 16.9644 -1140.58 GPRESSAVG: 702500 588.221 90.5985 112.982 107.619 582.14 -3.20538 86.5617 14.5103 -1139.42 ENERGY: 702500 6555.6800 12001.2332 4979.5422 235.9515 -113623.2740 1167.4810 3.2591 0.0000 35086.3063 -53593.8206 307.4044 -88680.1269 -53413.6104 307.9969 -12735.5652 -303.0018 455843.4607 11.7178 10.3124 SMD 702600 -9.28793 -10.4067 2.0857 0 0 -259.414 PRESSURE: 702600 -11892.5 226.433 19.8806 226.433 -11637.9 286.399 1.12636 308.315 -13491.1 GPRESSURE: 702600 517.734 -89.6313 -31.7728 73.6489 861.155 219.931 41.3715 148.851 -1181.2 PRESSAVG: 702600 598.25 157.445 249.479 157.445 632.305 69.2998 230.252 90.6801 -1219.28 GPRESSAVG: 702600 596.695 162.251 246.039 160.172 626.08 62.6518 237.172 102.333 -1216.34 ENERGY: 702600 6414.9936 12149.0044 4994.5267 254.8068 -113898.1327 1319.4717 3.1756 0.0000 35093.5172 -53668.6366 307.4676 -88762.1539 -53482.3425 308.0234 -12340.5061 65.8976 456140.2412 3.7596 2.1433 SMD 702700 -9.07421 -10.3533 2.23086 0 0 -269.569 PRESSURE: 702700 -11705.8 234.05 170.461 234.05 -11547.1 -174.159 147.981 -149.619 -13070.9 GPRESSURE: 702700 596.477 337.412 128.983 248.966 840.382 -85.3392 160.506 -150.818 -976.75 PRESSAVG: 702700 522.41 82.5757 115.304 82.5757 566.843 58.369 92.4055 82.8789 -1120.79 GPRESSAVG: 702700 533.142 84.2874 116.46 74.6621 564.158 65.0916 83.2961 71.0757 -1121.24 ENERGY: 702700 6297.2306 12170.1272 4968.3868 231.7424 -113890.1199 1573.1789 3.6747 0.0000 35012.3770 -53633.4023 306.7567 -88645.7793 -53439.3518 307.8747 -12107.9277 153.3696 456952.0576 -10.5132 -7.9791 SMD 702800 -9.44022 -10.5841 2.40491 0 0 -281.731 PRESSURE: 702800 -11345.8 -180.898 -114.35 -180.898 -11686.5 51.2875 -152.121 75.1499 -13668.7 GPRESSURE: 702800 718.535 193.39 3.74967 87.211 596.975 123.731 -11.9282 241.823 -1535.97 PRESSAVG: 702800 593.316 97.0882 123.294 97.0882 606.673 -119.41 92.2397 -94.5568 -1205.1 GPRESSAVG: 702800 589.727 104.758 128.629 99.0359 611.707 -125.132 90.9907 -94.2712 -1210.79 ENERGY: 702800 6357.6402 12248.6416 5023.0428 247.7167 -113837.3876 1317.5565 5.0534 0.0000 35100.2284 -53537.5082 307.5264 -88637.7365 -53353.5548 307.8810 -12233.6918 -73.4869 455831.5660 -1.7031 -3.1196 SMD 702900 -9.19288 -10.5675 2.32548 0 0 -276.282 PRESSURE: 702900 -11671.8 -116.275 -54.4227 -116.275 -11773.4 -119.476 -72.2348 -108.146 -12851.3 GPRESSURE: 702900 523.671 90.0122 -6.91088 46.4597 557.943 50.7041 -23.9499 -153.02 -729.372 PRESSAVG: 702900 565.93 55.7771 136.141 55.7771 617.959 -75.8243 109.759 -58.2287 -1152.92 GPRESSAVG: 702900 564.075 52.7658 126.924 60.5236 607.033 -65.0619 108.141 -55.6535 -1139.12 ENERGY: 702900 6432.1958 12092.7297 5000.1219 249.3903 -113652.0629 1204.4727 2.1447 0.0000 35082.8347 -53588.1731 307.3740 -88671.0078 -53396.4634 307.8814 -12098.8374 117.4138 455313.6555 10.3238 10.6636 SMD 703000 -9.16016 -10.4744 2.57696 0 0 -293.824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 703000 -11848.4 -74.7047 243.345 -74.7047 -11727.9 -50.0205 221.364 -33.015 -13358.2 GPRESSURE: 703000 415.576 -65.5199 244.515 -65.8569 295.48 18.2016 188.575 31.7262 -1258.93 PRESSAVG: 703000 517.053 79.0133 92.3642 79.0133 705.349 16.8145 73.9833 28.8052 -1183.02 GPRESSAVG: 703000 517.158 76.2721 97.0721 79.184 714.21 12.2304 78.0135 26.5442 -1186.74 TIMING: 703000 CPU: 16338.1, 0.0232045/step Wall: 16338.1, 0.0232045/step, 34.1429 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 703000 6335.6589 12297.2879 4941.1282 226.3539 -113919.5079 1399.8559 1.9761 0.0000 35118.4617 -53598.7853 307.6861 -88717.2470 -53413.2678 307.8608 -12311.4931 -182.6233 455275.6412 13.1273 14.8761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 703000 WRITING COORDINATES TO DCD FILE AT STEP 703000 WRITING COORDINATES TO RESTART FILE AT STEP 703000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 703000 FINISHED WRITING RESTART VELOCITIES SMD 703100 -9.70395 -10.6277 2.16039 0 0 -264.95 PRESSURE: 703100 -11745.3 -40.81 333.043 -40.81 -11708.7 -139.367 309.163 -125.08 -13609.8 GPRESSURE: 703100 476.158 -29.6596 61.0734 32.6449 677.162 -110.338 372.7 -335.115 -1282.33 PRESSAVG: 703100 445.371 33.5909 148.943 33.5909 617.311 -15.6333 122.118 2.82169 -1065.25 GPRESSAVG: 703100 443.007 27.7042 152.953 37.1583 613.779 -30.1746 115.944 11.8657 -1066.15 ENERGY: 703100 6482.9381 12201.5711 4977.2870 261.5818 -113694.0877 1197.0147 1.6997 0.0000 34959.6744 -53612.3209 306.2949 -88571.9953 -53426.7945 307.7499 -12354.5900 -43.0047 455033.0303 -0.8548 -3.1206 SMD 703200 -9.37729 -10.6455 2.42753 0 0 -283.581 PRESSURE: 703200 -11203.1 -6.03356 415.338 -6.03356 -11017.7 50.5606 394.136 72.0371 -12921.5 GPRESSURE: 703200 1211.64 -22.8868 8.27595 58.3954 1252.91 153.152 257.02 -48.1959 -598.862 PRESSAVG: 703200 470.523 61.9121 34.5687 61.9121 676.368 -69.9307 9.84719 -53.7499 -1242.96 GPRESSAVG: 703200 475.811 65.2412 28.5293 50.0789 672.787 -58.4662 20.9103 -66.5111 -1246.45 ENERGY: 703200 6355.9643 12197.7393 4987.3789 229.4904 -113986.2277 1416.0274 2.6762 0.0000 35224.1616 -53572.7895 308.6122 -88796.9511 -53386.6685 307.7975 -11714.0883 621.8938 453306.1924 -32.0247 -32.6163 SMD 703300 -9.06971 -10.1836 2.98633 0 0 -322.475 PRESSURE: 703300 -11961.7 155.259 342.011 155.259 -11445.3 -404.704 313.507 -375.076 -13486.6 GPRESSURE: 703300 306.226 43.6625 264.023 61.8915 525.776 -384.819 212.285 -309.94 -1305.69 PRESSAVG: 703300 487.502 105.526 161.952 105.526 646.955 -55.3873 136.795 -32.9234 -1147.91 GPRESSAVG: 703300 488.047 112.027 159.997 106.08 648.237 -52.9072 129.878 -29.0481 -1138.83 ENERGY: 703300 6401.1326 12260.4839 4964.3294 243.5499 -113930.6511 1385.5750 3.0785 0.0000 35041.0752 -53631.4266 307.0081 -88672.5018 -53453.1770 307.3310 -12297.8734 -157.8969 455954.9655 -4.4841 -0.8499 SMD 703400 -9.2878 -10.3961 2.76584 0 0 -307.225 PRESSURE: 703400 -12306.9 178.233 -26.0192 178.233 -11935.1 -296.388 -50.7233 -264.055 -13460.4 GPRESSURE: 703400 368.139 26.3628 54.6478 -1.66962 434.815 -140.243 71.182 -117.861 -1422.51 PRESSAVG: 703400 610.678 22.6175 -29.125 22.6175 583.843 -44.9607 -51.0136 -17.6383 -1180.29 GPRESSAVG: 703400 613.308 16.8731 -24.2449 29.4785 584.919 -46.0571 -49.7249 -14.9545 -1190.74 ENERGY: 703400 6459.9264 12210.0348 4998.6012 224.0195 -113517.6215 1173.9730 3.4812 0.0000 34837.4818 -53610.1036 305.2243 -88447.5854 -53425.5372 306.7686 -12567.4860 -206.5170 455240.2180 4.7426 2.4969 SMD 703500 -9.4523 -10.5887 2.08839 0 0 -260.226 PRESSURE: 703500 -11831.7 -31.7699 -9.94927 -31.7699 -11675 -292.16 -27.3504 -272.478 -13746.7 GPRESSURE: 703500 377.522 -74.0109 -12.7 -51.3053 497.984 -127.349 11.7751 -243.292 -1545.1 PRESSAVG: 703500 717.806 55.9245 10.0731 55.9245 603.155 -11.8766 -8.35073 11.0911 -1345.6 GPRESSAVG: 703500 713.259 62.001 8.03029 55.1089 602.93 -12.5264 -10.6267 10.322 -1342.44 ENERGY: 703500 6304.4744 12237.4768 4997.3168 241.6514 -113802.0024 1304.5663 2.6358 0.0000 35120.2484 -53593.6325 307.7018 -88713.8809 -53401.3652 307.2521 -12417.7890 -223.1972 454450.5679 -8.2139 -8.7497 SMD 703600 -9.72758 -10.6664 2.55448 0 0 -292.679 PRESSURE: 703600 -11043.9 88.5966 -45.8515 88.5966 -11535.6 53.1346 -55.9312 64.2014 -13191.5 GPRESSURE: 703600 1024.17 19.4383 54.6129 3.59505 396.919 140.268 56.4979 -40.6185 -1064.07 PRESSAVG: 703600 706.415 42.4163 -8.02691 42.4163 552.317 45.7111 -20.8449 54.8458 -1235.57 GPRESSAVG: 703600 702.556 31.6627 -6.04042 45.3225 555.562 45.156 -16.0923 48.6936 -1234.05 ENERGY: 703600 6416.5858 12222.5715 5032.7489 245.1977 -113965.9876 1342.0568 2.4316 0.0000 35127.8488 -53576.5465 307.7684 -88704.3953 -53395.9954 307.2298 -11923.6848 119.0084 455108.4417 7.7206 8.0223 SMD 703700 -9.52016 -10.617 2.67141 0 0 -300.872 PRESSURE: 703700 -11873.6 130.315 -316.787 130.315 -12023 -185.361 -325.692 -178.402 -13352.4 GPRESSURE: 703700 609.081 106.219 -134.983 122.26 322.355 -146.098 -229.857 -297.407 -1094.7 PRESSAVG: 703700 753.891 28.6016 -100.775 28.6016 535.808 -8.89416 -109.856 2.6271 -1275.32 GPRESSAVG: 703700 756.331 40.2814 -100.641 21.4295 528.884 -8.15692 -116.547 5.93395 -1266.45 ENERGY: 703700 6399.6173 12263.1704 4980.7746 260.1631 -113697.7527 1189.6107 1.2239 0.0000 35051.9610 -53551.2317 307.1035 -88603.1926 -53365.7091 308.1535 -12416.3444 -54.4212 454892.3553 4.7920 6.2553 SMD 703800 -9.45021 -10.6059 2.43729 0 0 -284.676 PRESSURE: 703800 -11968.3 -131.338 487.694 -131.338 -11432.2 -21.6395 481.03 -11.9063 -13898.2 GPRESSURE: 703800 513.797 -151.83 322.571 -98.933 685.825 151.994 363.611 12.0326 -1693.76 PRESSAVG: 703800 683.304 41.5828 41.5539 41.5828 659.527 -42.7785 34.7464 -38.7009 -1289.82 GPRESSAVG: 703800 691.437 35.6502 37.8862 39.3387 657.087 -35.999 30.1284 -44.6239 -1296.14 ENERGY: 703800 6461.3613 12131.1381 4989.8628 249.7852 -113778.8853 1212.2703 1.7237 0.0000 35179.9814 -53552.7626 308.2251 -88732.7439 -53366.4786 308.0437 -12432.8832 -164.7113 455054.0986 17.6689 17.4613 SMD 703900 -9.29124 -10.3558 2.843 0 0 -312.934 PRESSURE: 703900 -10969.1 -153.559 33.7998 -153.559 -11475.3 -207.049 27.6333 -207.764 -13126.7 GPRESSURE: 703900 1317.47 18.4662 -20.5936 90.009 880.076 -30.4724 -88.9523 -157.735 -1051.16 PRESSAVG: 703900 673.804 -84.1399 49.8601 -84.1399 667.209 -113.349 43.9843 -107.096 -1278.21 GPRESSAVG: 703900 660.754 -71.1233 56.7862 -74.5372 671.888 -125.558 46.6651 -90.5612 -1272.02 ENERGY: 703900 6381.2421 12272.6961 5002.6106 247.0375 -113645.2293 1338.9923 2.0881 0.0000 34795.0100 -53605.5527 304.8522 -88400.5627 -53426.9387 307.3692 -11857.0290 382.1295 456012.8428 20.9356 20.2081 SMD 704000 -9.40831 -10.4385 2.62121 0 0 -297.593 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 704000 -11794.1 -206.816 295.158 -206.816 -12049.2 -63.0289 285.766 -57.3408 -13376.5 GPRESSURE: 704000 608.269 -138.352 221.952 -95.8997 498.89 0.0144082 176.002 -113.893 -979.849 PRESSAVG: 704000 690.728 -100.008 114.713 -100.008 479.632 -35.3969 110.222 -36.4277 -1210.64 GPRESSAVG: 704000 694.501 -102.766 114.018 -108.4 484.535 -26.7962 109.398 -47.9764 -1205.46 TIMING: 704000 CPU: 16361.4, 0.0233472/step Wall: 16361.4, 0.0233472/step, 34.3464 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 704000 6334.5067 12211.8622 4999.1184 257.0172 -114105.0082 1573.1815 2.9863 0.0000 35146.9241 -53579.4118 307.9355 -88726.3358 -53391.4689 307.2310 -12406.6296 42.4367 455402.0501 -13.4254 -8.8069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 704000 WRITING COORDINATES TO DCD FILE AT STEP 704000 WRITING COORDINATES TO RESTART FILE AT STEP 704000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 704000 FINISHED WRITING RESTART VELOCITIES SMD 704100 -9.61717 -10.4516 2.58732 0 0 -295.308 PRESSURE: 704100 -11742.3 -286.596 403.695 -286.596 -11789 -186.964 391.25 -179.453 -13178.3 GPRESSURE: 704100 583.434 -32.5119 293.15 10.8376 549.072 -85.9281 304.956 -104.258 -941.935 PRESSAVG: 704100 700.322 -75.0413 85.0854 -75.0413 588.458 -99.8729 74.4847 -95.1295 -1212.21 GPRESSAVG: 704100 705.969 -77.6368 87.2828 -82.2568 585.801 -104.603 73.7882 -87.3631 -1226.52 ENERGY: 704100 6323.2625 12145.5920 5055.9387 225.3860 -114040.6524 1554.3512 1.7288 0.0000 35130.6561 -53603.7370 307.7930 -88734.3931 -53418.9150 307.1036 -12236.5320 63.5238 454758.3368 25.5232 21.7497 SMD 704200 -9.39189 -10.1996 2.65935 0 0 -300.382 PRESSURE: 704200 -11447.4 -0.949553 402.569 -0.949553 -11629.2 -127.495 385.488 -123.003 -13332.3 GPRESSURE: 704200 442.132 124.207 189.293 149.407 496.402 -15.5964 333.507 -105.083 -916.708 PRESSAVG: 704200 647.127 -78.5254 223.509 -78.5254 525.006 34.9863 210.028 39.4848 -1135.87 GPRESSAVG: 704200 644.778 -92.5618 210.949 -66.6187 524.028 37.1544 216.979 34.0493 -1138.56 ENERGY: 704200 6391.3162 12173.6347 5014.8891 252.7619 -113762.1168 1261.9978 1.7920 0.0000 35153.5431 -53512.1820 307.9935 -88665.7250 -53326.0832 307.4785 -12136.3011 7.2751 456159.8563 12.0866 10.0834 LDB: ============= START OF LOAD BALANCING ============== 16410.5 LDB: ============== END OF LOAD BALANCING =============== 16410.5 SMD 704300 -9.5356 -10.6227 2.147 0 0 -264.854 PRESSURE: 704300 -11306.5 -197.197 182.573 -197.197 -11243.3 51.7409 161.856 57.3291 -13362.3 GPRESSURE: 704300 947.029 -59.8532 250.8 84.4073 964.811 -79.2186 81.0072 104.868 -979.987 PRESSAVG: 704300 551.029 -119.319 175.688 -119.319 553.998 -134.882 158.586 -128.354 -1160.29 GPRESSAVG: 704300 545.896 -111.771 182.642 -115.541 561.08 -126.495 153.454 -125.279 -1152.26 ENERGY: 704300 6428.4472 12152.6447 5030.3917 259.9981 -113719.0971 1419.7130 2.6176 0.0000 34944.4295 -53480.8553 306.1614 -88425.2848 -53293.3784 306.6228 -11970.6794 310.6176 455348.6101 -18.4195 -15.0947 LDB: ============= START OF LOAD BALANCING ============== 16412.8 LDB: TIME 16412.8 LOAD: AVG 1.53336 MAX 1.5784 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25339 LDB: TIME 16412.8 LOAD: AVG 1.53336 MAX 1.5784 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25339 LDB: ============== END OF LOAD BALANCING =============== 16412.8 SMD 704400 -9.51827 -10.413 2.15387 0 0 -265.4 PRESSURE: 704400 -11369.8 -196.652 67.4782 -196.652 -11681.8 5.64914 56.74 15.203 -13185.4 GPRESSURE: 704400 912.445 -52.4372 160.685 -43.2718 465.989 154.554 210.648 198.92 -1261.71 PRESSAVG: 704400 584.904 -1.71454 159.698 -1.71454 611.884 -154.098 146.836 -147.928 -1250.7 GPRESSAVG: 704400 593.221 2.13197 164.053 -16.3045 603.294 -165.984 148.365 -154.959 -1257.52 ENERGY: 704400 6469.0063 12150.8426 5090.6831 255.1378 -113562.7202 1163.6530 1.8102 0.0000 34945.9455 -53485.6416 306.1746 -88431.5871 -53307.3694 306.8688 -12079.0006 38.9092 455529.8110 -17.9703 -20.3337 SMD 704500 -9.38745 -10.4572 2.1694 0 0 -266.549 PRESSURE: 704500 -11493.8 274.848 21.6541 274.848 -11616.7 -370.85 15.1841 -373.555 -13126.8 GPRESSURE: 704500 782.774 -47.3732 71.3706 163.685 733.849 -210.874 105.215 -270.501 -837.875 PRESSAVG: 704500 657.807 -83.3872 126.166 -83.3872 507.4 -133.18 115.363 -132.229 -1165.23 GPRESSAVG: 704500 655.918 -87.9104 130.652 -76.8448 506.185 -130.407 116.56 -134.514 -1163.31 ENERGY: 704500 6380.0585 12051.0736 5013.8995 247.7944 -113605.5692 1384.7547 1.2423 0.0000 34922.4988 -53604.2476 305.9692 -88526.7464 -53417.9666 307.4632 -12079.1122 226.2494 454602.5130 -0.0088 -0.4018 SMD 704600 -9.59388 -10.2617 2.30466 0 0 -276.016 PRESSURE: 704600 -11739.5 -159.565 331.142 -159.565 -11382 -324.222 323.083 -326.875 -13695.4 GPRESSURE: 704600 705.46 -163.109 96.5806 -15.6995 886.011 -481.027 -4.8188 -140.567 -1276.89 PRESSAVG: 704600 529.344 -34.9638 136.866 -34.9638 724.438 -170.142 129.616 -169.651 -1283.73 GPRESSAVG: 704600 525.719 -31.9913 124.009 -43.157 734.929 -172.502 124.774 -164.294 -1275.5 ENERGY: 704600 6349.9623 12216.8523 4989.4142 236.8784 -113885.3034 1409.8219 1.0001 0.0000 35119.0795 -53562.2946 307.6915 -88681.3742 -53375.9025 307.5270 -12272.3033 104.8588 455204.9665 -9.9830 -4.9523 SMD 704700 -9.81656 -9.88992 2.74907 0 0 -306.963 PRESSURE: 704700 -11716.2 -434.284 482.945 -434.284 -11143.5 43.8454 469.878 43.576 -13227.4 GPRESSURE: 704700 666.219 -188.794 265.809 -223.213 1074.95 -54.9768 293.616 311.4 -898.827 PRESSAVG: 704700 687.692 -62.6627 94.3599 -62.6627 712.719 1.12217 85.4086 -3.85423 -1330.42 GPRESSAVG: 704700 674.451 -56.7191 98.5879 -55.3127 710.744 2.62384 87.5461 7.32816 -1332.11 ENERGY: 704700 6417.0395 12192.9299 4999.1952 243.2907 -114015.9397 1498.1725 1.5246 0.0000 35142.2807 -53521.5065 307.8948 -88663.7872 -53332.3023 307.9799 -12029.0273 280.7812 454778.5811 23.3297 17.6952 SMD 704800 -9.35977 -10.3824 2.68598 0 0 -302.649 PRESSURE: 704800 -12251 -293.336 185.078 -293.336 -11693.3 -160.933 173.818 -159.535 -14112.3 GPRESSURE: 704800 106.149 -288.67 149.863 -243.615 414.175 128.084 137.679 -35.4707 -1813.09 PRESSAVG: 704800 618.913 -99.7915 61.5972 -99.7915 711.541 -74.5227 49.2622 -72.7942 -1262.91 GPRESSAVG: 704800 632.633 -105.808 68.7786 -107.423 698.731 -76.4034 56.5636 -83.6206 -1270.22 ENERGY: 704800 6474.0587 12134.1319 5043.3440 253.2264 -113929.6357 1431.0898 2.0001 0.0000 35111.3795 -53480.4054 307.6241 -88591.7849 -53300.7326 308.3958 -12685.5165 -430.9208 454751.1596 22.5138 20.3828 SMD 704900 -9.93168 -10.0182 2.44901 0 0 -286.254 PRESSURE: 704900 -10991.8 -123.173 247.243 -123.173 -11192.9 -54.6227 240.328 -63.0129 -12828.9 GPRESSURE: 704900 905.338 -237.447 300.777 -113.895 716.262 -73.5957 138.956 -175.681 -878.281 PRESSAVG: 704900 655.992 -126.959 266.176 -126.959 707.589 -147.383 259.447 -149.592 -1358.92 GPRESSAVG: 704900 653.004 -132.672 251.164 -122.506 708.586 -152.714 261.479 -134.982 -1355.04 ENERGY: 704900 6319.3706 12229.4397 4998.6646 246.3868 -113746.4319 1355.7579 1.8276 0.0000 35082.2097 -53512.7749 307.3685 -88594.9846 -53317.5976 308.2213 -11671.1991 247.7729 456002.4585 1.5531 2.1826 SMD 705000 -9.55216 -10.0915 2.73015 0 0 -305.857 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 705000 -11842.7 -240.445 37.3849 -240.445 -12330.2 -60.21 39.1683 -66.6548 -13511.1 GPRESSURE: 705000 23.5261 -104.122 -93.0772 -298.084 -64.2497 -125.527 3.17837 -206.799 -1725.41 PRESSAVG: 705000 611.541 -155.022 139.89 -155.022 535.624 -5.5102 138.25 -11.8442 -1239.82 GPRESSAVG: 705000 606.45 -145.483 156.837 -158.023 547.112 -7.93132 133.899 -28.4502 -1240.97 TIMING: 705000 CPU: 16384.7, 0.0232837/step Wall: 16384.7, 0.0232837/step, 34.2465 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 705000 6495.2584 12084.6383 4991.8254 247.2035 -113589.9101 1227.4315 2.4377 0.0000 35012.9753 -53528.1400 306.7619 -88541.1153 -53339.7489 307.6536 -12561.3225 -588.7111 457027.5009 -30.8855 -29.1370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 705000 WRITING COORDINATES TO DCD FILE AT STEP 705000 WRITING COORDINATES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART VELOCITIES SMD 705100 -9.88042 -10.3262 2.40401 0 0 -283.266 PRESSURE: 705100 -12124.5 11.4125 -8.41639 11.4125 -12174.8 126.289 -9.52635 125.218 -13780.5 GPRESSURE: 705100 175.877 -4.14078 -82.2927 -53.7375 362.163 26.7925 -29.8154 11.743 -1734.22 PRESSAVG: 705100 504.154 -49.2237 74.8535 -49.2237 786.879 -12.2918 79.2725 -16.7132 -1322.98 GPRESSAVG: 705100 514.551 -61.586 66.7823 -46.3621 790.579 1.06392 78.2375 -9.10794 -1325.68 ENERGY: 705100 6457.2372 12210.1609 4943.7684 264.0229 -113645.6815 1193.3258 0.9177 0.0000 35107.2698 -53468.9787 307.5881 -88576.2485 -53296.7434 308.1036 -12693.2716 -398.7272 455528.1750 -10.6505 -6.8515 SMD 705200 -9.52057 -10.3157 2.38307 0 0 -281.881 PRESSURE: 705200 -11627.5 -274.828 -87.4015 -274.828 -11401.5 57.7692 -88.7285 56.5305 -12800.8 GPRESSURE: 705200 709.928 -27.6619 -21.5274 -243.655 900.292 -107.535 94.8944 -38.1085 -752.127 PRESSAVG: 705200 661.692 -118.588 143.96 -118.588 728.39 -24.1962 141.79 -23.052 -1363.16 GPRESSAVG: 705200 661.46 -104.076 142.408 -111.625 725.784 -30.2411 137.847 -27.7767 -1366.04 ENERGY: 705200 6358.2740 12207.2670 5064.2080 245.3857 -113960.3765 1475.1608 1.1558 0.0000 35113.6113 -53495.3137 307.6436 -88608.9250 -53311.5750 308.0884 -11943.2669 286.0311 455083.9904 8.9730 7.0687 SMD 705300 -9.57126 -10.4279 2.37783 0 0 -281.587 PRESSURE: 705300 -11253.8 -69.5615 103.776 -69.5615 -11890.1 -409.979 100.225 -404.423 -13453.8 GPRESSURE: 705300 824.304 -33.1753 26.5795 39.5698 493.898 -300.67 126.844 -50.2328 -1108.58 PRESSAVG: 705300 611.29 -55.4453 121.346 -55.4453 640.18 -55.4741 121.251 -54.4167 -1308.79 GPRESSAVG: 705300 605.3 -47.7044 118.429 -55.2135 634.089 -48.9842 124.717 -50.9808 -1308.69 ENERGY: 705300 6443.8528 12230.8890 5043.6621 241.3605 -113938.9770 1482.0316 2.4654 0.0000 35061.2880 -53433.4276 307.1852 -88494.7156 -53251.5468 307.8668 -12199.2238 69.8727 455165.4676 -19.1068 -23.1001 SMD 705400 -9.55192 -10.5865 1.84353 0 0 -244.533 PRESSURE: 705400 -11364.3 -340.118 352.385 -340.118 -11752.9 2.67177 344.201 5.60782 -13425.1 GPRESSURE: 705400 1140.99 -195.786 190.009 -148.836 917.429 184.759 35.6373 -33.6096 -1176.48 PRESSAVG: 705400 617.935 -121.071 6.86243 -121.071 588.571 -110.236 1.27829 -104.526 -1237.45 GPRESSAVG: 705400 624.887 -130.281 18.52 -126.509 591.604 -111.98 -16.1272 -113.725 -1239.16 ENERGY: 705400 6458.7262 12116.6401 5035.8504 251.1432 -113793.4703 1419.6967 2.7838 0.0000 35016.4510 -53492.1788 306.7924 -88508.6299 -53312.7157 307.9182 -12180.7745 293.9814 455027.5087 -10.3142 -7.5561 SMD 705500 -9.65927 -10.7578 2.09634 0 0 -262.168 PRESSURE: 705500 -11785.9 24.3588 -97.0048 24.3588 -11688 -36.253 -101.847 -37.2114 -12912.9 GPRESSURE: 705500 548.093 99.2051 -243.351 78.777 838.721 -125.867 -40.5744 -73.8168 -1065.91 PRESSAVG: 705500 581.33 -81.5358 -13.6698 -81.5358 597.578 -14.2628 -21.8239 -16.9811 -1128.76 GPRESSAVG: 705500 576.537 -77.8996 -21.5715 -80.2622 593.342 -22.9647 -11.3643 -15.68 -1123.44 ENERGY: 705500 6357.2017 12259.7546 5006.4469 267.7174 -113677.1160 1334.1566 1.6718 0.0000 34984.2055 -53465.9617 306.5099 -88450.1672 -53281.2770 307.4828 -12128.9335 106.9685 455107.4851 16.7158 15.4786 SMD 705600 -9.82362 -10.5602 2.01165 0 0 -256.353 PRESSURE: 705600 -12006.8 -81.5131 -253.835 -81.5131 -11751 11.4509 -258.876 17.4571 -13286.3 GPRESSURE: 705600 187.839 51.1572 -153.691 -36.2946 473.227 73.3176 -87.6181 59.4435 -1530.18 PRESSAVG: 705600 560.52 2.04137 -15.5201 2.04137 613.628 -69.7795 -22.6956 -66.8846 -1164.83 GPRESSAVG: 705600 554.514 -5.65458 -8.46927 -4.08483 611.952 -65.0863 -18.0959 -64.6274 -1162.61 ENERGY: 705600 6422.7964 12145.8275 4978.7868 246.2953 -113460.1435 1061.0670 0.7431 0.0000 35188.2418 -53416.3855 308.2975 -88604.6273 -53225.7461 307.4166 -12348.0305 -289.7047 455803.7366 3.1076 1.2861 SMD 705700 -9.59481 -10.5571 2.0213 0 0 -257.093 PRESSURE: 705700 -11008.4 -233.027 -202.016 -233.027 -11183.7 -287.593 -220.353 -287.7 -13095.3 GPRESSURE: 705700 966.567 -61.248 -210.51 -21.8219 1045.65 -366.92 -187.967 -270.254 -1023.11 PRESSAVG: 705700 490.574 -56.6997 -46.834 -56.6997 680.322 -58.742 -54.0279 -58.4015 -1188.5 GPRESSAVG: 705700 494.915 -55.2172 -50.4942 -51.9276 684.728 -59.0998 -45.1974 -57.4472 -1188.36 ENERGY: 705700 6389.2630 12223.1439 4958.2266 249.9251 -113730.1898 1426.5792 1.5295 0.0000 34982.5369 -53498.9857 306.4952 -88481.5225 -53305.9687 307.2088 -11762.4649 329.7045 455210.7832 -5.8674 -2.9055 SMD 705800 -9.80785 -10.2787 2.29983 0 0 -276.515 PRESSURE: 705800 -12509.6 -371.864 144.618 -371.864 -11580.3 271.202 129.004 265.161 -13607 GPRESSURE: 705800 -145.842 -135.48 -51.3736 -27.3007 357.373 144.849 124.734 135.456 -1646.78 PRESSAVG: 705800 543.374 -104.286 -15.5057 -104.286 611.909 -23.2798 -30.1923 -26.6835 -1249.34 GPRESSAVG: 705800 547.497 -100.068 -24.3089 -103.447 609.475 -15.7129 -40.1761 -18.7067 -1253.3 ENERGY: 705800 6365.0698 12172.4603 5040.9210 231.9750 -113724.7472 1331.7204 1.9435 0.0000 35131.5880 -53449.0691 307.8011 -88580.6571 -53252.9986 307.6719 -12565.6297 -478.4174 456152.3781 -31.3512 -32.1093 SMD 705900 -9.55116 -10.5436 2.42799 0 0 -285.489 PRESSURE: 705900 -11847.7 -266.193 142.969 -266.193 -11356.6 -403.463 126.307 -402.033 -13497.5 GPRESSURE: 705900 583.042 -107.917 11.3643 -203.302 620.973 -374.179 8.838 -51.9385 -1168.73 PRESSAVG: 705900 490.553 -81.4055 -62.8857 -81.4055 618.558 -69.6201 -77.2921 -70.5605 -1153.65 GPRESSAVG: 705900 491.962 -81.2198 -54.3715 -77.77 620.452 -71.1387 -70.0708 -74.5919 -1146.11 ENERGY: 705900 6452.4377 12164.6072 5040.6258 261.8368 -113784.8463 1327.2732 1.4198 0.0000 35067.5240 -53469.1219 307.2398 -88536.6459 -53286.0817 307.9178 -12233.9494 11.7628 456284.8851 -14.8450 -11.2306 SMD 706000 -9.58032 -10.6636 2.45802 0 0 -287.644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 706000 -12082.1 -164.505 35.4057 -164.505 -11730.9 -140.862 23.0773 -136.171 -13677.6 GPRESSURE: 706000 20.2097 41.343 -223.994 -154.776 481.018 24.7472 -45.8892 197.668 -1473.83 PRESSAVG: 706000 503.279 -118.938 -40.5282 -118.938 648.818 -26.0627 -51.8249 -33.3515 -1165.99 GPRESSAVG: 706000 504.048 -130.344 -36.1748 -112.218 654.473 -19.5503 -62.0476 -38.6439 -1175.24 TIMING: 706000 CPU: 16407.9, 0.0232203/step Wall: 16407.9, 0.0232203/step, 34.1467 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 706000 6481.9316 12278.6904 4990.3360 228.3858 -113513.2068 1104.1153 1.7478 0.0000 35021.3937 -53406.6062 306.8357 -88427.9999 -53220.0732 307.9544 -12496.8835 -324.1994 455756.7978 -4.6320 -5.5721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 706000 WRITING COORDINATES TO DCD FILE AT STEP 706000 WRITING COORDINATES TO RESTART FILE AT STEP 706000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 706000 FINISHED WRITING RESTART VELOCITIES SMD 706100 -9.57274 -10.6608 2.68047 0 0 -303.17 PRESSURE: 706100 -11390.7 -168.766 -35.8343 -168.766 -11780.1 -47.2923 -39.3604 -49.1899 -12910.5 GPRESSURE: 706100 825.093 -48.1295 -156.152 -10.3897 827.566 -27.3502 -153.565 77.3089 -579.274 PRESSAVG: 706100 567.062 -22.6383 32.7208 -22.6383 598.388 36.988 27.9347 36.0092 -1169.44 GPRESSAVG: 706100 559.679 -19.2828 42.788 -44.2688 597.476 20.4971 19.2912 36.0492 -1165.58 ENERGY: 706100 6414.3219 12209.8463 4985.8068 241.1038 -114012.4523 1555.1972 2.3440 0.0000 35200.6382 -53403.1942 308.4061 -88603.8323 -53213.6747 308.2682 -12027.0810 357.7952 454453.9878 -1.3306 -2.8067 SMD 706200 -10.0895 -10.219 2.78902 0 0 -310.781 PRESSURE: 706200 -12030.8 -162.481 139.879 -162.481 -12103 -375.954 122.66 -378.094 -12938.3 GPRESSURE: 706200 372.711 31.8361 30.213 -94.8625 387.034 -283.523 77.8692 -103.995 -584.463 PRESSAVG: 706200 496.785 -50.0168 28.6146 -50.0168 474.827 -61.9732 20.4222 -63.8707 -948.203 GPRESSAVG: 706200 500.627 -47.4478 8.15057 -24.8365 473.294 -65.7461 29.9964 -53.463 -943.235 ENERGY: 706200 6559.8672 12073.5611 5028.9192 225.1913 -113708.2266 1248.8709 2.6389 0.0000 35187.9533 -53381.2247 308.2950 -88569.1780 -53198.4575 308.4484 -12357.3798 58.4273 454449.3157 7.8030 10.2285 SMD 706300 -10.1015 -9.8303 2.17442 0 0 -268.149 PRESSURE: 706300 -11085.3 15.7288 227.494 15.7288 -11865.4 206.387 208.057 201.38 -13502.3 GPRESSURE: 706300 1013.17 -197.508 307.53 29.4351 696.124 164.263 66.2337 3.00951 -1134.43 PRESSAVG: 706300 557.522 -96.6462 83.0293 -96.6462 505.799 -44.2803 64.0091 -49.555 -1049.74 GPRESSAVG: 706300 558.111 -88.8133 88.9524 -109.906 498.137 -35.8121 77.0203 -57.7383 -1044.26 ENERGY: 706300 6468.1538 12239.8485 5030.3814 247.9587 -114050.4327 1479.8877 3.5176 0.0000 35177.5595 -53403.1255 308.2039 -88580.6851 -53216.8216 308.5736 -12150.9758 191.6214 454641.1777 4.5260 3.9959 SMD 706400 -9.83317 -9.93524 2.40567 0 0 -284.285 PRESSURE: 706400 -11800 105.723 380.443 105.723 -11835.5 5.64563 366.278 10.2187 -13408.5 GPRESSURE: 706400 779.392 -35.9593 396.578 296.871 652.101 8.76431 352.288 -53.3425 -952.147 PRESSAVG: 706400 508.867 -48.9256 86.3729 -48.9256 487.24 55.73 66.8388 56.751 -1020.92 GPRESSAVG: 706400 509.989 -65.7867 98.4251 -51.7047 491.165 54.7778 52.5814 60.6218 -1033.72 ENERGY: 706400 6386.2513 12211.8691 5018.1941 237.8861 -113845.0635 1470.9353 2.3944 0.0000 35022.1321 -53495.4011 306.8421 -88517.5333 -53313.4524 308.1150 -12348.0178 159.7821 454515.5737 -8.2694 -10.8544 SMD 706500 -9.38634 -10.4451 1.88102 0 0 -247.902 PRESSURE: 706500 -11922 -344.365 165.883 -344.365 -12032.5 125.623 158.637 134.007 -12910.7 GPRESSURE: 706500 583.052 -26.9575 223.698 -116.761 354.464 -89.5751 108.691 -7.97509 -600.817 PRESSAVG: 706500 504.021 -113.897 177.845 -113.897 487.409 -0.972726 168.228 3.53973 -1088.02 GPRESSAVG: 706500 498.522 -107.012 159.887 -112.87 490.441 3.1808 166.927 -2.34643 -1083.85 ENERGY: 706500 6408.4476 12248.1195 5034.8547 236.7813 -113624.8517 1075.8005 2.1873 0.0000 35090.8689 -53527.7920 307.4444 -88618.6609 -53345.0955 307.1014 -12288.4266 112.2328 453823.5343 -32.1955 -31.6301 SMD 706600 -9.60232 -10.2 2.53272 0 0 -293.251 PRESSURE: 706600 -12445.6 281.887 261.07 281.887 -12058.4 42.3223 255.03 37.1969 -13133.5 GPRESSURE: 706600 343.745 224.185 289.052 164.658 316.579 -26.3092 200.282 33.2106 -1114.41 PRESSAVG: 706600 635.546 -58.8116 213.706 -58.8116 521.64 35.8723 209.783 38.5324 -1150.58 GPRESSAVG: 706600 636.455 -58.1631 220.656 -60.5952 514.753 26.5232 215.824 32.5245 -1152.71 ENERGY: 706600 6381.1580 12153.3478 5026.3777 256.1700 -113799.7046 1064.0528 1.5738 0.0000 35290.0001 -53627.0245 309.1890 -88917.0246 -53436.3295 308.0226 -12545.8382 -151.3606 453762.3720 2.2020 -0.4996 SMD 706700 -9.96659 -10.4565 2.3698 0 0 -282.001 PRESSURE: 706700 -11781.4 317.916 161.334 317.916 -12369.7 225.82 150.178 228.083 -13353.6 GPRESSURE: 706700 521.63 85.8792 7.43905 91.4313 140.174 -55.9133 204.718 -4.68043 -1271.21 PRESSAVG: 706700 602.602 -18.3673 202.015 -18.3673 565.879 73.682 191.01 72.3771 -1104.25 GPRESSAVG: 706700 598.29 -16.8308 203.949 -17.3549 567.463 70.6338 183.372 79.0647 -1106.74 ENERGY: 706700 6352.1082 12207.0663 4971.5590 250.1247 -113591.6625 1040.0823 1.9906 0.0000 35083.6430 -53685.0884 307.3811 -88768.7314 -53493.2279 307.4992 -12501.5707 -203.1350 453969.0443 21.4098 19.6704 SMD 706800 -8.70288 -10.0688 2.43999 0 0 -286.947 PRESSURE: 706800 -11298.5 173.955 305.792 173.955 -11395.1 223.635 315.228 209.765 -13317.5 GPRESSURE: 706800 674.089 89.2843 211.334 -1.80822 739.581 -98.3614 77.9641 -86.6843 -1188.71 PRESSAVG: 706800 589.561 32.1123 246.787 32.1123 612.524 104.687 243.352 101.903 -1134.78 GPRESSAVG: 706800 598.18 24.0187 249.63 34.4513 607.771 118.254 235.989 100.425 -1139.12 ENERGY: 706800 6440.7857 12278.8984 5009.5284 230.8665 -113965.2839 1355.3188 2.2622 0.0000 35040.2396 -53607.3842 307.0008 -88647.6239 -53423.7104 306.6790 -12003.6766 74.9863 454247.6798 22.4351 22.2757 SMD 706900 -9.31743 -10.3008 2.29147 0 0 -276.698 PRESSURE: 706900 -10955 86.3129 379.336 86.3129 -11217.8 287.599 369.272 284.796 -12473.3 GPRESSURE: 706900 1020.32 -33.9485 391.4 116.148 901.82 188.503 215.582 379.28 -514.195 PRESSAVG: 706900 535.163 26.5324 340.759 26.5324 509.594 107.483 334.742 100.773 -1086.59 GPRESSAVG: 706900 535.687 34.8437 330.588 33.1994 519.541 103.543 350.434 102.679 -1080.71 ENERGY: 706900 6428.1764 12198.9079 5010.3055 239.6709 -113714.0069 1350.0034 2.1275 0.0000 35003.9364 -53480.8789 306.6827 -88484.8153 -53297.4005 307.2359 -11548.7113 469.3166 454413.3845 -13.9459 -8.4934 SMD 707000 -9.44893 -10.6005 2.44903 0 0 -287.715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 707000 -11773.3 -86.9174 382.988 -86.9174 -11666.3 -498.839 370.238 -496.574 -13579.1 GPRESSURE: 707000 438.105 -117.705 329.582 -16.4249 720.294 -309.272 221.706 -126.075 -1364.37 PRESSAVG: 707000 539.923 68.9908 213.629 68.9908 560.719 82.1906 205.618 82.1799 -1093.69 GPRESSAVG: 707000 545.208 75.2359 214.239 57.2239 565.59 84.7267 197.822 78.0036 -1082.53 TIMING: 707000 CPU: 16431.1, 0.0231494/step Wall: 16431.1, 0.0231494/step, 34.036 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 707000 6565.7542 12207.1837 5061.8245 241.4409 -113777.3982 1157.8949 2.5625 0.0000 35078.7188 -53462.0188 307.3379 -88540.7376 -53282.9134 308.0152 -12339.5814 -68.6570 454564.0465 2.3173 9.4224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 707000 WRITING COORDINATES TO DCD FILE AT STEP 707000 WRITING COORDINATES TO RESTART FILE AT STEP 707000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 707000 FINISHED WRITING RESTART VELOCITIES SMD 707100 -9.83645 -10.6751 2.40963 0 0 -285.046 PRESSURE: 707100 -12100.7 151.016 210.079 151.016 -11713.5 -251.347 193.351 -247.284 -13402.7 GPRESSURE: 707100 86.8859 188.135 -4.42438 190.144 738.03 -99.4169 200.505 -38.4685 -1156.17 PRESSAVG: 707100 526.14 12.5255 147.094 12.5255 622.755 0.426897 129.298 2.70181 -1112.42 GPRESSAVG: 707100 518.519 9.91211 149.364 19.1874 619.584 3.2849 133.199 8.8285 -1124.65 ENERGY: 707100 6421.8274 12289.2718 4991.4454 257.9697 -113375.6627 913.3042 2.2921 0.0000 35118.4314 -53381.1207 307.6859 -88499.5522 -53197.3554 308.1785 -12405.6457 -110.4174 454783.9081 12.1574 4.4857 SMD 707200 -9.30895 -10.3554 2.60616 0 0 -298.771 PRESSURE: 707200 -12398.5 -6.18988 456.563 -6.18988 -12188.4 -135.544 443.964 -123.838 -13648.7 GPRESSURE: 707200 131.506 3.57956 216.69 14.0364 440.33 -62.4671 349.576 -60.8742 -1394.97 PRESSAVG: 707200 574.034 -1.19887 170.682 -1.19887 567.221 56.8723 156.096 63.3612 -1072.76 GPRESSAVG: 707200 573.494 -3.12063 166.717 -5.37855 567.451 47.3088 159.391 51.3384 -1074.53 ENERGY: 707200 6493.1170 12287.6660 4998.8481 245.1289 -113541.5294 1234.1206 2.3692 0.0000 34920.8638 -53359.4159 305.9549 -88280.2797 -53178.8829 308.0838 -12745.2023 -274.3778 454596.9701 22.8309 22.1389 SMD 707300 -9.25797 -10.2848 2.35445 0 0 -281.352 PRESSURE: 707300 -11531.2 401.559 428.039 401.559 -11574.6 -85.0975 420.639 -81.0352 -13010.4 GPRESSURE: 707300 807.65 232.58 -39.5818 410.11 922.649 -66.7351 227.589 123.728 -982.134 PRESSAVG: 707300 478.286 -41.3118 151.285 -41.3118 678.497 11.3146 144.591 20.5383 -1129.33 GPRESSAVG: 707300 476.318 -42.276 148.827 -41.5349 674.36 4.4692 148.771 24.9313 -1130.29 ENERGY: 707300 6456.9305 12314.4618 5014.4967 256.7556 -113510.2412 1153.3099 3.8158 0.0000 34928.6233 -53381.8477 306.0229 -88310.4710 -53201.1451 307.2854 -12038.7354 249.3884 453736.1756 9.1510 6.7949 SMD 707400 -9.58283 -10.3465 1.85412 0 0 -246.659 PRESSURE: 707400 -11605 93.9509 259.955 93.9509 -11555.5 308.366 255.236 315.27 -12828.1 GPRESSURE: 707400 998.087 -84.0844 137.198 21.6418 556.916 141.054 26.9946 260.962 -918.246 PRESSAVG: 707400 502.241 27.3202 19.2227 27.3202 666.093 14.4994 12.7575 19.2761 -1178.72 GPRESSAVG: 707400 501.856 32.6276 34.3405 27.1082 661.822 23.5963 -3.11804 25.477 -1172.23 ENERGY: 707400 6398.0572 12269.3177 5008.8096 274.6274 -113589.2211 1096.4947 2.1478 0.0000 35214.8839 -53324.8828 308.5309 -88539.7667 -53142.2811 308.1331 -11996.2040 212.2521 453425.6560 -3.4610 -2.8497 SMD 707500 -9.41328 -10.3852 2.23941 0 0 -273.498 PRESSURE: 707500 -11943.3 94.7875 459.8 94.7875 -11491.3 231.637 453.962 238.545 -13650.8 GPRESSURE: 707500 499.756 205.216 310.626 63.9057 393.132 119.72 406.77 202.154 -1618.22 PRESSAVG: 707500 495.052 53.4196 177.641 53.4196 694.634 -19.3785 174.753 -16.1374 -1109.75 GPRESSAVG: 707500 496.615 50.0511 169.945 51.5625 691.815 -14.2727 176.681 -15.4074 -1109.72 ENERGY: 707500 6448.1728 12428.3188 5040.6163 260.0886 -113575.9383 1172.2277 1.3716 0.0000 34781.8893 -53443.2532 304.7373 -88225.1425 -53260.7922 308.0121 -12361.8366 -241.7773 455388.6923 26.6455 26.2373 SMD 707600 -9.24671 -10.0702 2.31659 0 0 -278.93 PRESSURE: 707600 -11605.1 382.301 142.481 382.301 -11449.2 470.765 130.795 477.826 -13182.6 GPRESSURE: 707600 615.45 418.708 129.811 373.223 982.502 302.983 225.406 361.981 -830.766 PRESSAVG: 707600 492.17 -36.7194 137.064 -36.7194 564.102 37.217 128.94 45.6036 -1133.46 GPRESSAVG: 707600 492.92 -32.5569 136.28 -37.676 572.813 31.3782 141.138 55.1985 -1136.87 ENERGY: 707600 6296.4589 12211.8178 5018.4732 250.1684 -113799.8990 1313.1325 1.6856 0.0000 35216.1755 -53491.9871 308.5422 -88708.1626 -53300.9212 306.9620 -12078.9483 255.7287 454292.0094 -25.7286 -23.7136 SMD 707700 -9.36987 -10.58 1.85184 0 0 -246.709 PRESSURE: 707700 -11779 -9.73359 362.878 -9.73359 -11869.6 356.206 357.229 364.464 -14073 GPRESSURE: 707700 417.502 -5.02919 192.818 -16.5586 518.935 114.591 174.448 106.543 -1595.06 PRESSAVG: 707700 434.635 -31.7076 159.211 -31.7076 705.303 -34.1163 154.667 -29.9678 -1084.58 GPRESSAVG: 707700 432.955 -46.7891 163.985 -34.7998 708.428 -32.5775 147.158 -39.0338 -1082.09 ENERGY: 707700 6346.5609 12273.4503 5049.8416 251.6627 -113530.3442 1085.1717 1.3073 0.0000 35123.6194 -53398.7302 307.7313 -88522.3496 -53215.1828 308.4473 -12573.8986 -219.5397 455019.0714 18.4524 19.7637 SMD 707800 -9.14989 -9.90001 2.41017 0 0 -285.57 PRESSURE: 707800 -11525.4 185.4 113.859 185.4 -11424.5 37.5277 104.397 43.9139 -13338.3 GPRESSURE: 707800 912.188 204.181 25.327 213.907 756.885 176.276 191.644 221.664 -1129.74 PRESSAVG: 707800 609.534 -96.1678 245.945 -96.1678 682.065 49.1956 242.252 56.2604 -1295.46 GPRESSAVG: 707800 617.277 -92.6423 238.389 -88.6313 665.837 54.2645 242.321 43.6848 -1295.99 ENERGY: 707800 6340.2806 12232.9969 4938.1636 242.5300 -113340.9279 1052.3916 1.9376 0.0000 35033.2295 -53499.3981 306.9394 -88532.6276 -53316.1571 308.0746 -12096.0558 179.7782 455327.8902 -1.2866 -4.2912 SMD 707900 -9.23598 -10.1726 2.67768 0 0 -304.226 PRESSURE: 707900 -12197.6 31.6063 -94.1793 31.6063 -11555.9 164.368 -107.56 175.013 -13273.7 GPRESSURE: 707900 205.919 178.366 -102.879 93.2529 419.494 111.065 -23.3287 32.6754 -1488.48 PRESSAVG: 707900 538.589 68.0482 227.522 68.0482 630.67 -33.1978 217.309 -22.9254 -1186.34 GPRESSAVG: 707900 531.437 72.6749 223.607 61.3974 634.902 -33.3819 224.293 -8.28401 -1189.09 ENERGY: 707900 6333.7740 12148.4033 4998.8560 250.3517 -113533.9107 1113.7515 2.3297 0.0000 35166.3613 -53520.0831 308.1058 -88686.4444 -53337.5624 307.8494 -12342.3881 -287.6889 455054.3528 -5.6925 -7.5852 SMD 708000 -9.19363 -10.506 2.12916 0 0 -266.185 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 708000 -11275.1 -299.461 383.793 -299.461 -11200.1 261.757 371.667 259.977 -13640.1 GPRESSURE: 708000 598.145 -221.263 193.286 -80.6543 788.232 48.8107 184.106 26.272 -1629.79 PRESSAVG: 708000 508.455 61.4879 285.159 61.4879 703.623 4.18619 268.81 10.0766 -1146.17 GPRESSAVG: 708000 509.984 58.7654 291.661 79.1573 709.321 -1.79707 263.979 0.462987 -1141.1 TIMING: 708000 CPU: 16454.3, 0.0232212/step Wall: 16454.3, 0.0232212/step, 34.1352 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 708000 6371.3819 12238.9694 5026.3398 244.7905 -113812.2925 1333.0197 3.4648 0.0000 35161.0992 -53433.2273 308.0597 -88594.3265 -53247.6288 308.2367 -12038.4409 -81.1385 454842.4572 21.9696 26.0667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 708000 WRITING COORDINATES TO DCD FILE AT STEP 708000 WRITING COORDINATES TO RESTART FILE AT STEP 708000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 708000 FINISHED WRITING RESTART VELOCITIES SMD 708100 -9.58847 -10.7262 1.98159 0 0 -256.001 PRESSURE: 708100 -11289.4 41.6577 157.842 41.6577 -11528.8 -226.119 142.893 -228.607 -13429.4 GPRESSURE: 708100 696.262 -36.2071 -90.3973 12.2127 519.711 -14.8567 -88.8885 -149.714 -1341.48 PRESSAVG: 708100 601.853 55.02 179.482 55.02 579.77 -43.6422 162.96 -43.6576 -1160.85 GPRESSAVG: 708100 597.786 60.6673 178.477 46.7224 581.287 -39.0608 160.053 -46.4362 -1155.95 ENERGY: 708100 6385.7289 12159.5335 5067.9096 259.9433 -113392.3747 1019.9279 3.6582 0.0000 35056.9813 -53438.6921 307.1475 -88495.6734 -53258.4201 308.4975 -12082.5334 -41.8373 455653.5634 6.9254 7.7070 SMD 708200 -9.29241 -10.1507 1.95438 0 0 -254.18 PRESSURE: 708200 -12024.7 130.392 706.884 130.392 -11586.3 -524.187 694.531 -526.842 -13487.3 GPRESSURE: 708200 350.91 53.0847 469.476 -44.4902 321.975 -277.029 481.147 -215.549 -1374.98 PRESSAVG: 708200 533.255 29.4756 145.394 29.4756 580.134 35.3133 134.064 30.0675 -1165.79 GPRESSAVG: 708200 543.446 21.7527 139.135 33.347 582.088 34.1858 141.956 34.7709 -1173.93 ENERGY: 708200 6405.3290 12201.7280 5082.8136 245.5420 -113480.4605 1248.1160 3.5694 0.0000 34846.6034 -53446.7592 305.3043 -88293.3626 -53264.7372 307.4519 -12366.1056 -234.0311 455754.8106 -17.4675 -16.1320 LDB: ============= START OF LOAD BALANCING ============== 16503.3 LDB: ============== END OF LOAD BALANCING =============== 16503.3 SMD 708300 -9.56359 -10.512 1.7959 0 0 -243.239 PRESSURE: 708300 -11724.2 374.459 248.534 374.459 -10984.9 -137.544 248.809 -147.771 -13297.4 GPRESSURE: 708300 669.709 298.383 148.167 265.151 1222.84 -190.203 -61.1151 -17.9703 -981.967 PRESSAVG: 708300 631.297 46.51 101.368 46.51 689.868 20.469 95.342 14.4799 -1265.29 GPRESSAVG: 708300 628.911 56.6597 113.686 33.3658 688.764 25.4726 83.8533 11.3022 -1267.15 ENERGY: 708300 6446.6876 12073.8886 5045.4499 244.8212 -113679.7945 1372.2906 2.3406 0.0000 34980.6005 -53513.7155 306.4783 -88494.3160 -53328.8740 307.1990 -12002.1399 303.5279 454951.8012 18.6252 16.8408 LDB: ============= START OF LOAD BALANCING ============== 16505.7 LDB: TIME 16505.7 LOAD: AVG 1.53882 MAX 1.59668 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25639 LDB: TIME 16505.7 LOAD: AVG 1.53882 MAX 1.59668 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25639 LDB: ============== END OF LOAD BALANCING =============== 16505.7 SMD 708400 -9.17818 -9.942 1.99584 0 0 -257.2 PRESSURE: 708400 -12547 397.672 38.181 397.672 -12326.9 -56.8053 38.3586 -66.0532 -14064.3 GPRESSURE: 708400 -34.3243 233.13 38.6306 203.196 -60.7264 -26.9569 -106.949 -112.741 -1492.14 PRESSAVG: 708400 499.225 86.0067 138.82 86.0067 760.645 36.1934 138.008 26.0848 -1219.56 GPRESSAVG: 708400 499.533 80.6864 135.916 92.563 747.958 25.2968 138.307 33.1658 -1208.65 ENERGY: 708400 6408.6538 12151.5665 4977.9434 236.2488 -113433.0987 1101.4161 2.2365 0.0000 35032.6518 -53522.3816 306.9343 -88555.0335 -53334.8009 307.4271 -12979.4109 -529.0641 455670.6849 13.4368 12.9481 SMD 708500 -9.48573 -10.233 2.4537 0 0 -289.081 PRESSURE: 708500 -11695.3 -41.692 132.568 -41.692 -11192.9 86.9497 130.715 83.4865 -12867.1 GPRESSURE: 708500 842.486 13.9523 -40.4064 -38.171 1083.25 -240.184 -83.0275 -120.602 -694.631 PRESSAVG: 708500 530.539 43.0681 17.4398 43.0681 642.292 0.276386 17.575 -8.4284 -1215.72 GPRESSAVG: 708500 525.136 42.4253 15.387 51.8475 649.59 -0.0505694 29.0216 -8.69047 -1227.27 ENERGY: 708500 6219.7520 12222.2311 5004.7762 260.3808 -113741.6231 1421.8822 1.6283 0.0000 35053.9564 -53557.0162 307.1210 -88610.9727 -53371.2868 307.7487 -11918.4140 410.3670 454506.2746 -14.2970 -17.5138 SMD 708600 -9.60899 -9.96962 2.18123 0 0 -270.22 PRESSURE: 708600 -11554.1 6.11531 124.584 6.11531 -11406.6 271.036 117.043 262.748 -13340.7 GPRESSURE: 708600 742.16 77.9876 117.954 -19.5087 592.877 -20.2174 23.1396 -43.8155 -1193.59 PRESSAVG: 708600 571.872 89.8251 140.194 89.8251 643.747 -19.9672 136.057 -22.8759 -1161.35 GPRESSAVG: 708600 562.804 84.6833 140.161 81.8461 641.159 -3.98174 126.25 -32.4888 -1161.43 ENERGY: 708600 6330.1870 12177.3922 5027.4161 240.5692 -113586.8303 1245.7166 0.9727 0.0000 34959.6037 -53604.9729 306.2943 -88564.5766 -53416.5156 307.2047 -12100.4738 47.1483 456210.2963 18.0897 14.1770 SMD 708700 -9.43476 -10.4959 2.18127 0 0 -270.292 PRESSURE: 708700 -11452.6 15.0044 -45.2856 15.0044 -11423.3 140.57 -52.3631 129.45 -13525.2 GPRESSURE: 708700 561.875 -30.5453 0.707347 9.06045 640.941 153.908 -53.1063 -70.5721 -1473.12 PRESSAVG: 708700 573.021 119.592 150.494 119.592 601.88 132.244 144.904 121.212 -1245.47 GPRESSAVG: 708700 581.081 129.096 149.076 109.108 601.937 117.91 142.047 137.718 -1241.35 ENERGY: 708700 6375.6653 12218.8938 4995.3162 244.0713 -113768.9363 1219.2921 1.0651 0.0000 35044.7713 -53669.8611 307.0405 -88714.6324 -53487.6373 307.1002 -12133.7047 -90.1006 455527.0799 -23.5212 -19.4437 SMD 708800 -9.39225 -10.4593 2.1973 0 0 -271.475 PRESSURE: 708800 -11179.4 177.827 -237.043 177.827 -11264.6 63.8965 -235.602 57.9847 -12745.4 GPRESSURE: 708800 773.558 158.226 -214.269 84.168 778.998 -67.4934 -153.355 9.05639 -827.73 PRESSAVG: 708800 494.902 29.0483 111.495 29.0483 670.753 42.932 110.179 29.4557 -1231.73 GPRESSAVG: 708800 494.173 26.8693 109.751 39.7067 684.705 46.2997 111.31 16.22 -1236.52 ENERGY: 708800 6267.5475 12091.5812 5024.6760 252.2305 -113953.2055 1463.4730 0.7954 0.0000 35169.6633 -53683.2386 308.1347 -88852.9018 -53489.8598 307.4147 -11729.8035 241.6086 455218.6693 -22.0235 -19.2125 SMD 708900 -9.47244 -10.8517 1.71049 0 0 -237.721 PRESSURE: 708900 -11733.4 96.4128 158.327 96.4128 -12234.2 81.8173 160.191 66.0966 -13745 GPRESSURE: 708900 457.497 43.5464 80.1491 60.0427 60.236 -13.9287 59.0435 76.0548 -1559.1 PRESSAVG: 708900 579.917 63.7554 169.168 63.7554 579.085 153.958 167.28 147.704 -1166.34 GPRESSAVG: 708900 586.816 58.348 167.595 62.8732 568.852 149.298 165.465 159.183 -1162.25 ENERGY: 708900 6317.6845 11997.6992 5054.7297 250.4818 -113662.5510 1403.6812 1.6155 0.0000 34955.5145 -53681.1446 306.2585 -88636.6591 -53490.4800 306.7199 -12570.8729 -347.1218 456005.5055 -2.4474 -2.1953 SMD 709000 -10.0822 -10.6181 2.09721 0 0 -264.66 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 709000 -11715.4 -93.5884 369.847 -93.5884 -11366.3 -136.735 355.02 -138.17 -13137.4 GPRESSURE: 709000 612.47 3.44509 240.175 -23.3302 998.132 -55.0999 454.252 52.3983 -939.214 PRESSAVG: 709000 511.503 -1.75265 101.957 -1.75265 726.585 5.35929 90.5627 -2.21498 -1196.08 GPRESSAVG: 709000 514.618 -2.92128 110.069 -1.43203 723.621 15.3579 86.1997 -2.65295 -1193.42 TIMING: 709000 CPU: 16477.6, 0.0232622/step Wall: 16477.6, 0.0232622/step, 34.189 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 709000 6339.2429 12128.6366 5032.0461 254.4609 -113757.2256 1529.6403 2.6831 0.0000 34777.4331 -53693.0825 304.6982 -88470.5157 -53515.5876 307.0634 -12073.0180 223.7959 455090.4677 14.0030 14.9390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 709000 WRITING COORDINATES TO DCD FILE AT STEP 709000 WRITING COORDINATES TO RESTART FILE AT STEP 709000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 709000 FINISHED WRITING RESTART VELOCITIES SMD 709100 -10.1073 -10.8072 2.07347 0 0 -263.08 PRESSURE: 709100 -11412.9 -168.606 140.961 -168.606 -11706.5 223.864 134.695 209.505 -13340.7 GPRESSURE: 709100 827.542 -95.2719 -57.5596 -135.066 756.52 146.895 85.1901 181.2 -1240.6 PRESSAVG: 709100 412.75 42.0698 66.4768 42.0698 748.679 30.5899 58.6575 23.7925 -1192.77 GPRESSAVG: 709100 412.978 49.4093 62.703 42.8912 746.692 32.7934 75.9808 22.3578 -1199.48 ENERGY: 709100 6312.2237 12142.5126 5002.2140 279.1447 -113699.3064 1400.6224 2.7576 0.0000 34778.8400 -53780.9914 304.7106 -88559.8314 -53598.8651 306.3454 -12153.3696 114.4890 455475.0089 -10.4486 -13.2691 SMD 709200 -9.60582 -10.6493 1.5583 0 0 -227.356 PRESSURE: 709200 -12308.5 143.073 251.28 143.073 -11435.5 -375.184 249.971 -384.019 -13936 GPRESSURE: 709200 69.2728 23.4284 60.8851 176.432 673.059 -194.663 241.941 -269.128 -1661.13 PRESSAVG: 709200 597.984 48.5398 57.1976 48.5398 739.483 36.405 52.2187 27.8713 -1283.15 GPRESSAVG: 709200 586.86 39.3929 50.7855 50.6969 739.335 33.7399 51.3238 24.7267 -1283.5 ENERGY: 709200 6400.7079 12140.5707 5011.4178 241.3403 -113753.6592 1327.5864 1.3484 0.0000 34999.4976 -53631.1901 306.6438 -88630.6877 -53445.1961 306.4500 -12560.0177 -306.2644 456292.6411 18.1053 14.2306 SMD 709300 -9.54509 -10.4934 1.87472 0 0 -249.41 PRESSURE: 709300 -12067.1 240.103 90.3327 240.103 -11477.3 -75.8852 84.4632 -77.8018 -13597.3 GPRESSURE: 709300 131.144 73.5831 79.2088 41.8304 418.848 -95.9073 150.362 94.4397 -1406.63 PRESSAVG: 709300 579.094 79.9317 30.1947 79.9317 670.995 -83.5185 31.8561 -92.262 -1198.82 GPRESSAVG: 709300 577.389 77.6866 30.6281 70.4312 680.394 -85.0953 30.3974 -99.7526 -1186.96 ENERGY: 709300 6256.1434 12162.7345 5034.2387 252.1402 -113763.7142 1455.5882 1.1208 0.0000 35030.8828 -53570.8657 306.9188 -88601.7485 -53383.8489 307.9499 -12380.5752 -285.5448 455623.2008 17.0907 23.6076 SMD 709400 -10.1248 -10.2933 1.42725 0 0 -218.39 PRESSURE: 709400 -11446.1 293.127 -119.018 293.127 -11012.7 218.601 -130.379 219.383 -13037 GPRESSURE: 709400 927.753 0.677583 -8.78023 94.1402 966.516 208.909 -142.178 125.26 -895.796 PRESSAVG: 709400 573.065 42.573 -57.4849 42.573 729.252 90.5412 -67.4221 89.0646 -1280.5 GPRESSAVG: 709400 582.269 50.6097 -49.3738 49.2107 724.455 86.1342 -69.4991 86.7519 -1290.56 ENERGY: 709400 6215.9551 12186.3067 4993.4947 270.4805 -113736.3860 1342.4044 2.0745 0.0000 35113.0490 -53612.6211 307.6387 -88725.6701 -53426.2634 306.8145 -11831.9133 332.8244 455164.1709 7.2725 5.3894 SMD 709500 -10.0486 -10.2662 1.43661 0 0 -219.11 PRESSURE: 709500 -12260.9 359.585 64.9727 359.585 -12303.2 -87.1968 53.226 -78.8373 -14055.6 GPRESSURE: 709500 171.973 -29.7391 -12.8173 166.748 68.7326 -57.4985 -44.8373 -70.8249 -1617.77 PRESSAVG: 709500 556.047 41.0249 142.059 41.0249 644.344 74.5551 132.226 78.1677 -1254.36 GPRESSAVG: 709500 553.756 36.8677 135.991 46.5285 646.836 75.7729 128.221 76.7793 -1253.92 ENERGY: 709500 6284.8346 12147.7792 5040.6790 240.1723 -113513.5253 1049.7011 1.6095 0.0000 35148.4661 -53600.2835 307.9490 -88748.7496 -53418.3726 307.0429 -12873.2160 -459.0227 454968.8338 -17.9896 -17.7749 SMD 709600 -9.61874 -10.2796 2.18052 0 0 -270.866 PRESSURE: 709600 -12070.7 131.558 87.5264 131.558 -11873.5 390.032 85.0269 386.026 -13649.7 GPRESSURE: 709600 264.688 -156.065 56.9943 -91.7109 648.528 375.556 78.4568 274.127 -1593.99 PRESSAVG: 709600 591.208 94.5538 -121.904 94.5538 695.819 -23.6285 -130.746 -19.3294 -1227.26 GPRESSAVG: 709600 590.71 83.2116 -112.176 94.1969 701.32 -22.695 -136.308 -17.2091 -1226.01 ENERGY: 709600 6279.7317 12201.2679 5050.5294 239.3043 -113589.4071 1100.5086 1.4894 0.0000 35160.2970 -53556.2789 308.0527 -88716.5759 -53366.0962 307.8727 -12531.3004 -226.9238 455453.5466 19.9231 22.0075 SMD 709700 -9.12778 -10.5017 2.05971 0 0 -262.541 PRESSURE: 709700 -12202.2 165.816 301.183 165.816 -11656.3 301.186 306.573 287.511 -13335 GPRESSURE: 709700 592.442 119.361 169.863 -74.13 645.756 263.772 220.699 225.837 -1227.37 PRESSAVG: 709700 491.01 67.268 100.915 67.268 642.473 86.0267 98.1262 75.839 -1103.65 GPRESSAVG: 709700 486.876 74.7472 93.0246 68.0517 639.998 87.8236 92.3653 77.8681 -1112.72 ENERGY: 709700 6339.0896 12119.4657 5049.3954 249.8096 -113723.5578 1311.2069 3.3978 0.0000 35058.4294 -53592.7633 307.1602 -88651.1927 -53415.3538 307.5301 -12397.8346 3.6091 455166.5331 9.9445 4.7173 SMD 709800 -9.34763 -10.4479 2.42948 0 0 -288.301 PRESSURE: 709800 -11401.9 321.926 -410.061 321.926 -10890 505.275 -411.371 502.037 -12833.8 GPRESSURE: 709800 983.195 202.952 -419.749 279.084 1276.64 293.465 -260.165 434.968 -706.687 PRESSAVG: 709800 564.11 31.6642 38.0547 31.6642 617.833 35.7897 37.7742 25.6598 -1170.03 GPRESSAVG: 709800 559.362 32.7158 44.366 29.9194 603.499 36.6741 49.9662 30.8706 -1165.98 ENERGY: 709800 6363.8536 12262.1106 5085.6590 241.9499 -113841.0440 1478.4855 2.3645 0.0000 34793.6960 -53612.9248 304.8407 -88406.6208 -53431.9669 307.5244 -11708.5771 517.7150 454548.8376 3.9694 -1.0382 SMD 709900 -9.31484 -10.6309 2.0266 0 0 -260.38 PRESSURE: 709900 -11650.9 116.278 281.875 116.278 -11372.3 -69.9228 280.869 -62.4357 -13191.9 GPRESSURE: 709900 458.362 129.179 106.144 55.7442 699.16 -10.7668 29.4035 34.6598 -1194.42 PRESSAVG: 709900 590.302 -44.556 -29.6892 -44.556 701.715 48.9446 -33.8305 53.5394 -1238.57 GPRESSAVG: 709900 594.763 -50.9354 -42.5227 -34.3127 707.188 53.5612 -36.274 53.3292 -1229.91 ENERGY: 709900 6270.5882 12117.1225 5025.6826 256.1987 -113526.5605 1143.6392 2.3463 0.0000 35047.2289 -53663.7540 307.0620 -88710.9829 -53475.4780 307.1207 -12071.6618 -12.3010 455631.4448 17.8167 24.0146 SMDTITLE: TS CURRENT_POSITION FORCE SMD 710000 -9.83656 -10.1686 2.28775 0 0 -278.594 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 710000 -11479.6 20.7263 -278.318 20.7263 -11368.5 -38.1576 -278.142 -25.0589 -13222.7 GPRESSURE: 710000 477.16 45.9557 -167.626 134.202 514.123 -102.161 -227.988 -72.9856 -1178.04 PRESSAVG: 710000 534.721 -0.85188 -26.4551 -0.85188 603.132 29.384 -27.9781 43.1065 -1212.21 GPRESSAVG: 710000 534.852 15.0014 -19.5939 -12.8938 605.261 27.7856 -19.7542 27.4591 -1209.72 TIMING: 710000 CPU: 16501, 0.0234009/step Wall: 16501, 0.0234009/step, 34.3863 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710000 6306.7291 12238.3977 5076.1886 240.0433 -113839.9009 1368.7449 3.1027 0.0000 35029.9177 -53576.7770 306.9104 -88606.6947 -53391.3258 306.7208 -12023.6119 -62.2511 454896.6211 -24.7872 -23.2029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 710000 WRITING COORDINATES TO DCD FILE AT STEP 710000 WRITING COORDINATES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART VELOCITIES SMD 710100 -9.6455 -10.4395 2.10227 0 0 -265.776 PRESSURE: 710100 -11907.5 153.606 -72.9414 153.606 -11619.5 168.139 -74.983 175.902 -13446.5 GPRESSURE: 710100 238.651 65.673 98.4454 36.3695 556.076 95.3824 189.07 62.065 -1347.67 PRESSAVG: 710100 591.596 42.8788 17.7058 42.8788 571.833 -95.2702 14.7679 -83.7702 -1154.59 GPRESSAVG: 710100 590.845 43.9129 24.2222 42.2731 579.791 -97.3679 3.27396 -75.3541 -1156.8 ENERGY: 710100 6297.3297 12155.1305 5087.1316 241.0436 -113736.9790 1325.1474 1.9288 0.0000 35065.2646 -53564.0029 307.2200 -88629.2675 -53375.4913 307.4276 -12324.5359 -184.3149 455468.2967 2.9464 4.6112 SMD 710200 -9.41594 -10.38 2.19404 0 0 -272.221 PRESSURE: 710200 -11989.7 105.03 -323.031 105.03 -11785.4 -9.1165 -330.29 -6.68449 -13130.1 GPRESSURE: 710200 311.698 109.787 -61.1418 -29.4018 511.226 -70.5106 -128.63 -137.485 -1139.38 PRESSAVG: 710200 556.015 13.9846 -60.9486 13.9846 551.467 -144.726 -67.7433 -138.606 -1096.22 GPRESSAVG: 710200 562.663 11.7979 -55.9044 28.4549 555.917 -149.327 -65.0904 -128.361 -1099.86 ENERGY: 710200 6268.5349 12267.1662 5009.8580 244.9407 -113611.2199 1298.9936 1.3561 0.0000 35027.5611 -53492.8093 306.8897 -88520.3704 -53310.9792 307.6711 -12301.7351 -105.4852 454036.6416 3.7537 6.2409 SMD 710300 -9.47505 -10.5689 2.09244 0 0 -265.232 PRESSURE: 710300 -11753.6 -78.9754 -287.469 -78.9754 -12165.4 -258.55 -290.523 -257.111 -13317.3 GPRESSURE: 710300 458.386 34.2331 -6.57643 -0.923773 281.001 -83.8471 -152.539 -68.2724 -1226.73 PRESSAVG: 710300 654.49 177.277 12.7979 177.277 521.391 -68.3463 10.808 -65.8303 -1120.49 GPRESSAVG: 710300 652.382 172.723 1.02756 158.115 514.673 -63.5551 13.9544 -67.9212 -1115.97 ENERGY: 710300 6433.0410 12247.6293 5028.8737 238.4859 -113372.4650 1018.1267 1.0427 0.0000 35012.7696 -53392.4960 306.7601 -88405.2656 -53205.0535 308.0693 -12412.1111 -162.4477 454237.9678 18.4634 17.0299 SMD 710400 -9.24136 -10.1382 2.54632 0 0 -296.836 PRESSURE: 710400 -11784.7 -336.703 -224.538 -336.703 -12877.6 -551.998 -231.735 -549.653 -13251.7 GPRESSURE: 710400 570.447 -59.1519 -112.572 -70.3903 -50.5995 -406.323 -26.9811 -334.304 -696.302 PRESSAVG: 710400 610.617 87.5362 90.9932 87.5362 411.231 -108.839 86.9808 -108.228 -1086.69 GPRESSAVG: 710400 610.996 82.4766 83.5262 98.5726 411.834 -112.099 93.2515 -99.6791 -1081.99 ENERGY: 710400 6385.8000 12226.7659 4997.5868 240.1126 -113403.5012 1082.7898 0.7936 0.0000 35109.6503 -53360.0023 307.6089 -88469.6525 -53178.5237 307.2651 -12638.0188 -58.8182 454613.4300 -21.6126 -19.7205 SMD 710500 -9.11161 -10.4518 2.40074 0 0 -286.791 PRESSURE: 710500 -11434.2 -243.962 -366.879 -243.962 -11385.4 -411.296 -366.797 -399.406 -13297.1 GPRESSURE: 710500 833.068 68.6322 -141.905 20.9419 1002.62 -235.516 -173.214 -304.343 -634.624 PRESSAVG: 710500 550.226 84.7336 -71.2457 84.7336 556.676 -194.685 -75.8063 -186.142 -1117.92 GPRESSAVG: 710500 550.319 88.8217 -57.0882 77.985 548.833 -196.757 -88.9178 -186.717 -1118.26 ENERGY: 710500 6414.7893 12218.6965 4969.1502 249.2989 -113844.5403 1544.0657 1.9972 0.0000 35158.2892 -53288.2534 308.0351 -88446.5425 -53104.5026 308.7262 -12038.8730 400.3562 453469.5628 -3.6710 -6.3685 SMD 710600 -9.49392 -10.1066 1.80812 0 0 -245.686 PRESSURE: 710600 -11454.5 -216.706 -386.74 -216.706 -11816.6 -328.269 -405.27 -307.45 -13038.1 GPRESSURE: 710600 618.485 -70.8066 -163.305 -98.2733 441.994 -130.682 -83.5505 -126.994 -837.166 PRESSAVG: 710600 569.506 13.6181 -35.9177 13.6181 679.923 -155.658 -47.196 -140.133 -1176.93 GPRESSAVG: 710600 567.504 14.1508 -36.4393 9.71775 683.552 -157.017 -39.0212 -153.844 -1188.66 ENERGY: 710600 6309.2052 12145.7020 5032.7033 246.4675 -113586.5593 1178.8472 2.3817 0.0000 35344.1124 -53327.1402 309.6631 -88671.2525 -53137.9926 309.4835 -12103.0513 74.4377 453908.7071 24.1671 20.7975 SMD 710700 -9.21116 -10.3332 2.26314 0 0 -277.37 PRESSURE: 710700 -11856.6 -112.363 185.706 -112.363 -11338.9 27.9507 157.61 40.0983 -12939.2 GPRESSURE: 710700 646.045 -17.7617 128.351 40.7167 803.825 19.3281 217.202 303.01 -624.182 PRESSAVG: 710700 588.125 37.8334 -9.5733 37.8334 576.775 49.5868 -30.7595 65.0696 -1151.06 GPRESSAVG: 710700 586.21 32.4738 -18.4662 38.2363 579.288 35.1415 -21.0917 66.1558 -1140.67 ENERGY: 710700 6356.8135 12199.8098 5033.7838 249.6442 -113823.6091 1420.0574 3.0934 0.0000 35218.9873 -53341.4197 308.5669 -88560.4070 -53154.4568 308.7666 -12044.8910 275.2292 453970.2312 4.6119 8.2763 SMD 710800 -9.27593 -10.3464 2.22656 0 0 -274.898 PRESSURE: 710800 -11902.4 -428.709 -11.0169 -428.709 -11603.5 202.434 -33.3816 224.79 -13067.7 GPRESSURE: 710800 418.759 -205.763 37.6256 -35.9169 390.204 207.501 109.923 232.415 -771.489 PRESSAVG: 710800 494.285 -49.3704 -15.6548 -49.3704 674.256 -14.8584 -40.4585 0.663161 -1085.44 GPRESSAVG: 710800 503.144 -45.3221 -5.33524 -41.7798 667.298 6.82081 -53.9616 -2.83645 -1096.71 ENERGY: 710800 6376.7898 12153.5997 4976.2405 229.9262 -113450.5471 1163.1143 2.3252 0.0000 35182.9476 -53365.6037 308.2511 -88548.5513 -53177.6583 308.6332 -12191.2260 12.4915 454821.5127 27.7016 24.5790 SMD 710900 -9.42667 -10.7411 1.84452 0 0 -248.424 PRESSURE: 710900 -11620.2 -247.17 115.675 -247.17 -11135.6 296.283 103.291 300.886 -13778.6 GPRESSURE: 710900 483.637 -249.557 41.6638 -193.779 794.889 20.2937 230.474 77.2706 -1479.34 PRESSAVG: 710900 550.057 -17.9921 67.8759 -17.9921 641.311 24.7276 48.7845 40.9966 -1094.97 GPRESSAVG: 710900 536.187 -18.4729 59.2777 -18.8957 648.194 15.2733 48.9386 41.0315 -1096.89 ENERGY: 710900 6390.9053 12360.4935 5009.4441 270.5755 -113481.9623 1107.2191 1.8756 0.0000 35063.1721 -53278.2771 307.2017 -88341.4492 -53093.3991 308.4737 -12178.1434 -66.9378 454786.4432 32.1334 29.1634 SMD 711000 -9.54855 -10.3361 1.51918 0 0 -225.889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 711000 -11500.6 471.838 -87.8546 471.838 -11041 106.266 -101.081 109.683 -13456.4 GPRESSURE: 711000 824.13 29.626 -45.777 299.452 1140.82 -76.3259 -133.841 -68.4922 -1050.14 PRESSAVG: 711000 495.312 -1.08079 136.091 -1.08079 642.555 -38.3493 122.891 -33.3317 -1106.71 GPRESSAVG: 711000 496.077 -8.52978 130.151 -2.81261 641.34 -31.8546 127.409 -26.771 -1097.02 TIMING: 711000 CPU: 16524.1, 0.0231881/step Wall: 16524.1, 0.0231881/step, 34.0671 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 711000 6387.0858 12295.7615 5004.7794 233.2248 -113802.7635 1278.9413 1.1228 0.0000 35351.3001 -53250.5478 309.7261 -88601.8480 -53065.5301 308.7972 -11999.3305 304.9361 455241.4407 10.3842 13.4667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 711000 WRITING COORDINATES TO DCD FILE AT STEP 711000 WRITING COORDINATES TO RESTART FILE AT STEP 711000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 711000 FINISHED WRITING RESTART VELOCITIES SMD 711100 -9.27857 -10.2065 2.13622 0 0 -268.83 PRESSURE: 711100 -11957.8 173.405 169.923 173.405 -11982 17.6047 156.397 25.5092 -13675.9 GPRESSURE: 711100 468.514 33.8103 159.757 -77.3037 696.265 -8.31188 -57.8473 87.6994 -1525.92 PRESSAVG: 711100 607.488 86.9609 45.3529 86.9609 725.785 13.5745 32.5615 20.7438 -1303.07 GPRESSAVG: 711100 617.138 97.972 43.4032 85.9615 726.803 10.1317 31.756 24.2664 -1304.15 ENERGY: 711100 6379.9096 12149.9106 5069.5214 248.5118 -113894.7477 1441.2781 1.1107 0.0000 35233.5573 -53370.9482 308.6945 -88604.5055 -53187.3200 308.5998 -12538.5576 -120.3794 455298.9861 10.0661 13.2631 SMD 711200 -9.22976 -10.4166 2.86046 0 0 -319.218 PRESSURE: 711200 -12174.1 159.53 52.5519 159.53 -11952.1 -135.904 38.0204 -127.986 -13866.1 GPRESSURE: 711200 233.813 94.7184 39.2269 148.289 421.749 -64.1265 34.6403 -223.853 -1578.61 PRESSAVG: 711200 586.681 -24.0931 42.5309 -24.0931 510.96 71.8843 30.408 79.1983 -1069.16 GPRESSAVG: 711200 577.345 -24.4329 46.4583 -8.60924 510.05 77.6634 30.7903 72.7528 -1067.26 ENERGY: 711200 6287.5426 12247.8763 5034.5495 252.0992 -113659.7604 1202.5713 1.1698 0.0000 35267.4586 -53366.4929 308.9915 -88633.9516 -53175.8451 308.9360 -12664.0960 -307.6840 455612.5563 9.4931 6.7116 SMD 711300 -9.08483 -10.3221 2.00996 0 0 -260.196 PRESSURE: 711300 -11815.1 28.6457 -124.52 28.6457 -11467.9 224.095 -140.052 229.486 -12921.8 GPRESSURE: 711300 401.421 61.2946 -116.355 93.5843 488.105 -11.3467 -54.6898 257.546 -994.303 PRESSAVG: 711300 642.706 74.1023 11.701 74.1023 564.73 -77.2813 -3.36513 -70.5758 -1135.71 GPRESSAVG: 711300 638.24 72.057 19.7006 73.1447 569.249 -76.285 -4.57697 -63.3812 -1143.66 ENERGY: 711300 6229.2491 12262.5141 5044.9614 240.5373 -113514.1474 1203.3244 2.3055 0.0000 35132.8792 -53398.3765 307.8124 -88531.2556 -53203.1509 307.8032 -12068.2584 -34.9255 456843.7560 23.9095 21.2772 SMD 711400 -9.82195 -10.0608 1.79795 0 0 -245.535 PRESSURE: 711400 -11516.1 120.779 -22.9853 120.779 -11265.9 300.744 -34.7836 302.762 -12895.3 GPRESSURE: 711400 645.637 169.098 30.4056 321.061 1016.52 271.14 153.419 159.709 -993.658 PRESSAVG: 711400 486.052 21.1448 62.5035 21.1448 433.02 79.9679 48.5681 83.8572 -1081.45 GPRESSAVG: 711400 493.407 21.6934 67.2474 4.22251 431.079 73.8027 52.1789 71.5034 -1087.86 ENERGY: 711400 6377.3753 12172.3600 5039.8670 244.3595 -113815.7360 1418.2574 1.3458 0.0000 35101.3524 -53460.8187 307.5362 -88562.1711 -53276.6236 307.5943 -11892.4358 222.8342 456350.6679 -54.1270 -54.4597 SMD 711500 -9.69873 -10.2687 1.75023 0 0 -242.289 PRESSURE: 711500 -11396.3 -54.5706 545.95 -54.5706 -11414.6 417.928 528.115 427.064 -13186.1 GPRESSURE: 711500 740.319 32.4053 342.901 84.2881 912.417 686.444 261.469 320.48 -1138.82 PRESSAVG: 711500 441.612 8.27528 98.3769 8.27528 715.782 81.0823 84.6923 87.7444 -1103.42 GPRESSAVG: 711500 441.54 9.88847 79.2582 11.3193 718.69 70.4614 75.7186 97.2826 -1095.43 ENERGY: 711500 6330.3037 12216.3846 5059.1547 271.2268 -114041.8533 1533.1791 1.2341 0.0000 35192.0705 -53438.2998 308.3310 -88630.3703 -53258.1817 308.5296 -11998.9872 171.3038 455838.4727 17.9923 21.5984 SMD 711600 -9.18017 -10.2299 1.77306 0 0 -243.945 PRESSURE: 711600 -12155 -110.343 -201.55 -110.343 -11376.7 -204.082 -219.668 -191.584 -13047.4 GPRESSURE: 711600 313.606 32.915 -124.81 -50.4328 670.23 -194.616 -8.03276 -213.762 -852.652 PRESSAVG: 711600 449.928 72.6226 66.9337 72.6226 663.252 -50.9869 45.7869 -39.2148 -1113.64 GPRESSAVG: 711600 455.104 82.2258 71.0403 79.8192 661.137 -33.1786 54.4857 -48.4697 -1110.52 ENERGY: 711600 6351.8971 12117.3271 5073.7484 258.4278 -113738.4117 1264.3411 2.6559 0.0000 35267.0609 -53402.9533 308.9881 -88670.0142 -53213.9487 308.7147 -12193.0501 43.7281 456126.5078 -0.1530 1.9083 SMD 711700 -9.17282 -9.88344 2.27343 0 0 -278.78 PRESSURE: 711700 -11884.5 85.8398 -56.3559 85.8398 -11552.6 -427.095 -76.1551 -414.295 -12616.8 GPRESSURE: 711700 868.325 32.2801 172.551 -70.4346 726.138 -146.293 38.9247 -67.9019 -527.735 PRESSAVG: 711700 448.917 -35.6865 -1.36683 -35.6865 525.879 -52.8749 -22.459 -39.4217 -1089.41 GPRESSAVG: 711700 444.971 -45.0927 7.28929 -38.8789 526.697 -64.4657 -19.2778 -23.7103 -1091.13 ENERGY: 711700 6359.5228 12104.0250 5070.4930 256.8266 -113968.4833 1417.2752 2.6283 0.0000 35159.8233 -53597.8889 308.0485 -88757.7123 -53410.8138 308.6250 -12017.9879 355.5759 455208.1406 -38.2036 -39.8218 SMD 711800 -9.34515 -10.2459 2.04721 0 0 -263.132 PRESSURE: 711800 -12170.8 192.033 -238.049 192.033 -11771.2 -518.868 -259.268 -502.064 -13936.5 GPRESSURE: 711800 404.751 196.78 -88.7104 248.569 294.78 -140.732 -64.3188 -113.316 -1521.74 PRESSAVG: 711800 483.011 50.6904 112.404 50.6904 715.909 2.12317 90.6268 16.7133 -1111.99 GPRESSAVG: 711800 475.968 61.6585 114.363 46.3125 717.624 -2.49732 85.3184 4.16214 -1109.43 ENERGY: 711800 6345.0113 12256.1380 5066.2747 262.6921 -113675.3809 1123.2146 2.4014 0.0000 35017.9678 -53601.6811 306.8057 -88619.6489 -53412.6800 307.9647 -12626.1641 -274.0693 456010.5060 28.9769 28.0530 SMD 711900 -9.71932 -10.5453 2.25536 0 0 -277.663 PRESSURE: 711900 -11607.1 -0.347817 -128.761 -0.347817 -11564 -130.028 -140.323 -111.101 -13665.8 GPRESSURE: 711900 823.428 -82.7721 17.6214 28.4708 462.207 -116.697 -77.8904 138.997 -1254.51 PRESSAVG: 711900 442.068 49.4666 -33.8372 49.4666 731.793 -114.803 -49.8584 -97.9813 -1224.04 GPRESSAVG: 711900 443.076 34.557 -41.0111 54.448 728.902 -109.158 -52.707 -104.844 -1230.75 ENERGY: 711900 6379.7769 12248.7454 5061.6388 245.7034 -113951.6336 1353.9790 1.7915 0.0000 35094.1649 -53565.8337 307.4732 -88659.9986 -53384.4664 308.7375 -12278.9681 10.3760 455078.0891 -16.7260 -19.5918 SMD 712000 -9.40183 -10.519 2.51992 0 0 -296.114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 712000 -11663.5 3.26719 -105.732 3.26719 -11502.3 121.481 -117.482 141.913 -13851.4 GPRESSURE: 712000 519.06 -153.977 118.761 8.82797 758.003 49.4663 -148.404 178.617 -1618.9 PRESSAVG: 712000 542.273 11.1078 90.7358 11.1078 682.798 42.6479 80.3211 61.7244 -1187.36 GPRESSAVG: 712000 541.146 11.4873 86.5904 12.7929 686.498 51.3539 82.6524 71.3837 -1186.53 TIMING: 712000 CPU: 16547.4, 0.0232649/step Wall: 16547.4, 0.0232649/step, 34.1736 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 712000 6463.0673 12093.1743 5008.6761 234.3027 -113835.6112 1275.2665 2.6483 0.0000 35200.4607 -53558.0152 308.4045 -88758.4760 -53371.4409 307.2444 -12339.0526 -113.9449 454973.9871 12.5718 13.7050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 712000 WRITING COORDINATES TO DCD FILE AT STEP 712000 WRITING COORDINATES TO RESTART FILE AT STEP 712000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 712000 FINISHED WRITING RESTART VELOCITIES SMD 712100 -9.59708 -10.5278 2.05774 0 0 -264.072 PRESSURE: 712100 -11828.3 236.086 -35.8795 236.086 -11606.6 -26.6181 -46.3402 -1.46664 -13481.6 GPRESSURE: 712100 563.536 115.721 20.8335 58.6308 394.172 -59.7378 -22.0958 -151.492 -1329.85 PRESSAVG: 712100 465.834 7.92709 -51.5412 7.92709 703.679 40.9145 -60.9122 62.672 -1179.66 GPRESSAVG: 712100 474.99 6.18809 -49.5881 5.49958 701.885 32.468 -64.445 54.8764 -1178.59 ENERGY: 712100 6399.8616 12180.9671 5015.7608 265.1272 -113707.5237 1236.9856 2.6554 0.0000 35024.7781 -53581.3879 306.8653 -88606.1660 -53400.0816 308.1189 -12305.5107 -124.0483 454951.8031 -3.3811 -0.5723 SMD 712200 -9.63541 -10.5814 2.43997 0 0 -290.698 PRESSURE: 712200 -12297 364.294 -300.88 364.294 -11549 79.5219 -306.844 99.0822 -13489.2 GPRESSURE: 712200 52.1964 139.063 -120.612 147.974 513.983 43.7484 -153.717 51.6539 -1384.51 PRESSAVG: 712200 458.566 13.3923 -27.6705 13.3923 660.642 12.2603 -37.0872 38.2338 -1130.76 GPRESSAVG: 712200 462.639 24.6776 -26.713 1.49418 659.76 11.5708 -26.6408 37.4966 -1131.28 ENERGY: 712200 6488.5845 12071.4815 5062.6517 231.8072 -113830.6055 1214.3792 2.1563 0.0000 35169.8983 -53589.6469 308.1368 -88759.5451 -53402.7641 308.4080 -12445.0639 -272.7753 455423.3319 -3.8516 -2.9600 LDB: ============= START OF LOAD BALANCING ============== 16596.5 LDB: ============== END OF LOAD BALANCING =============== 16596.5 SMD 712300 -9.0851 -10.4575 2.00546 0 0 -260.578 PRESSURE: 712300 -11872.4 270.423 19.3641 270.423 -11293.5 185.14 9.12973 188.82 -12894.4 GPRESSURE: 712300 485.814 48.2018 173.859 100.893 1017.46 87.4508 -19.6772 79.5402 -649.023 PRESSAVG: 712300 542.281 105.992 -69.7064 105.992 597.612 -43.1027 -78.7908 -31.8924 -1126.16 GPRESSAVG: 712300 537.434 91.9342 -65.7913 117.187 601.108 -46.0609 -80.8098 -23.6054 -1123.63 ENERGY: 712300 6402.2125 12100.4510 5073.2852 251.8732 -114172.2659 1582.1442 1.8516 0.0000 35009.9720 -53750.4762 306.7356 -88760.4482 -53564.1573 307.9963 -12020.0867 284.7512 454934.7791 4.5760 4.9711 LDB: ============= START OF LOAD BALANCING ============== 16598.8 LDB: TIME 16598.8 LOAD: AVG 1.54297 MAX 1.59683 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26042 LDB: TIME 16598.8 LOAD: AVG 1.54297 MAX 1.59683 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26042 LDB: ============== END OF LOAD BALANCING =============== 16598.8 SMD 712400 -9.45386 -10.2863 2.40835 0 0 -288.64 PRESSURE: 712400 -12017.4 251.745 -419.311 251.745 -11980.8 -187.22 -429.134 -192.048 -13419.4 GPRESSURE: 712400 492.798 92.888 -184.871 112.455 449.996 -50.5586 -226.784 -289.6 -979.732 PRESSAVG: 712400 471.433 40.6867 -43.9691 40.6867 603.41 88.7466 -55.2286 86.4328 -1108.89 GPRESSAVG: 712400 477.762 53.3885 -47.047 41.1843 596.983 98.5624 -64.1911 80.506 -1111.06 ENERGY: 712400 6431.8180 12223.2742 4976.1569 237.2963 -113912.8743 1347.3741 0.9114 0.0000 35072.8861 -53623.1573 307.2868 -88696.0435 -53435.5543 307.4126 -12472.5129 -12.3125 455457.9879 -11.3496 -12.1047 SMD 712500 -9.56831 -10.6073 2.40351 0 0 -288.373 PRESSURE: 712500 -11732.9 -169.194 -77.3665 -169.194 -11895.4 -201.41 -81.3075 -198.076 -13153.8 GPRESSURE: 712500 747.061 -275.577 91.1088 -76.7594 445.407 81.0199 -68.5903 15.7851 -610.611 PRESSAVG: 712500 583.756 15.8906 26.6128 15.8906 561.164 -54.8942 20.6481 -55.9351 -1140.15 GPRESSAVG: 712500 576.648 8.70334 29.0775 17.0684 560.237 -55.0329 30.032 -55.7974 -1135.51 ENERGY: 712500 6342.9068 12149.1682 5059.5373 247.6255 -113968.4974 1562.9281 0.4129 0.0000 34998.7192 -53607.1993 306.6370 -88605.9186 -53417.5807 307.6041 -12260.7184 193.9524 455579.2810 1.5889 0.4586 SMD 712600 -8.92938 -10.09 2.3855 0 0 -287.191 PRESSURE: 712600 -11829.5 79.0942 -190.61 79.0942 -11732.1 182.53 -204.771 182.98 -13458.2 GPRESSURE: 712600 723.11 -109.7 -106.709 40.8149 683.764 187.887 -265.011 344.923 -949.832 PRESSAVG: 712600 600.043 42.2283 -61.1406 42.2283 549.279 -43.3009 -70.5519 -44.8208 -1193.2 GPRESSAVG: 712600 593.844 45.6263 -58.6883 30.3662 542.981 -47.412 -72.9259 -31.2617 -1193.24 ENERGY: 712600 6388.0794 12006.2402 5055.2241 247.4912 -113784.4862 1371.3301 1.0860 0.0000 35053.9799 -53661.0553 307.1212 -88715.0353 -53476.9758 307.1488 -12339.9385 152.3474 455444.3246 -14.6250 -18.8035 SMD 712700 -9.2282 -10.4872 2.33276 0 0 -283.596 PRESSURE: 712700 -11188.8 30.9681 257.254 30.9681 -11550.7 55.954 249.302 62.2637 -13427 GPRESSURE: 712700 1053.04 10.41 13.5247 79.3336 968.333 -34.0606 150.005 -80.4053 -1042.6 PRESSAVG: 712700 641.503 73.092 64.2546 73.092 578.623 55.1378 56.4847 52.6783 -1172.64 GPRESSAVG: 712700 649.878 71.0589 60.6735 87.6997 579.529 57.8045 51.4186 41.1301 -1177.87 ENERGY: 712700 6282.7595 12247.0888 5034.5806 253.6164 -113980.4110 1441.9242 1.3554 0.0000 34999.5681 -53719.5180 306.6444 -88719.0861 -53531.9775 307.2060 -12055.4841 326.2583 454462.8324 15.8287 17.1791 SMD 712800 -9.36438 -10.1911 1.94983 0 0 -257.06 PRESSURE: 712800 -11435.3 -102.757 -94.7036 -102.757 -11633.9 -131.115 -100.977 -133.874 -13908.5 GPRESSURE: 712800 506.288 120.635 -284.684 -35.3227 423.718 -0.700185 -383.641 20.3355 -1806.29 PRESSAVG: 712800 658.764 15.2352 1.21181 15.2352 565.608 123.038 -7.05367 122.409 -1271.37 GPRESSAVG: 712800 653.937 15.1037 -8.31921 11.5263 568.377 121.398 2.62296 120.25 -1273.57 ENERGY: 712800 6361.7140 12158.5631 5095.8571 247.3305 -113516.0001 1206.5717 0.8187 0.0000 34739.9590 -53705.1861 304.3699 -88445.1451 -53519.2128 307.1578 -12325.9054 -292.0955 455039.7211 -15.6646 -17.0867 SMD 712900 -9.32035 -10.0155 2.39709 0 0 -288.205 PRESSURE: 712900 -11431.6 -428.042 -198.471 -428.042 -11616.1 460.641 -211.095 468.952 -13519.8 GPRESSURE: 712900 846.636 -162.835 -333.817 -94.9896 653.823 298.386 -213.513 278.379 -1051.58 PRESSAVG: 712900 606.188 41.3497 -27.0428 41.3497 464.574 77.5688 -37.1314 82.7604 -1158.02 GPRESSAVG: 712900 607.272 49.4225 -21.6602 32.4924 471.462 70.735 -40.213 82.034 -1146.15 ENERGY: 712900 6404.0326 12074.7037 4987.9184 255.6489 -113728.3873 1221.2359 1.8464 0.0000 34984.0872 -53798.9142 306.5088 -88783.0014 -53619.9979 306.1944 -12189.1529 149.6261 454005.8641 -29.0867 -22.4713 SMD 713000 -9.26802 -10.0984 1.89252 0 0 -253.217 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 713000 -11837.7 -366.654 -276.923 -366.654 -11929 62.9633 -294.412 66.6727 -13663.2 GPRESSURE: 713000 696.941 -125.571 -268.348 -186.698 676.892 -76.1594 -171.01 49.8995 -1216.16 PRESSAVG: 713000 597.769 20.8807 -126.749 20.8807 486.473 77.1126 -140.516 84.1905 -1136.48 GPRESSAVG: 713000 607.06 18.9321 -118.434 19.0135 491.295 82.568 -137.332 82.9472 -1143.71 TIMING: 713000 CPU: 16570.7, 0.0232549/step Wall: 16570.7, 0.0232549/step, 34.1524 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 713000 6300.3232 12194.2719 4959.8011 245.3832 -114230.7461 1455.7279 1.8530 0.0000 35234.1600 -53839.2257 308.6998 -89073.3858 -53654.5717 306.6904 -12476.6361 52.5565 453489.7803 -17.4138 -15.1176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 713000 WRITING COORDINATES TO DCD FILE AT STEP 713000 WRITING COORDINATES TO RESTART FILE AT STEP 713000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 713000 FINISHED WRITING RESTART VELOCITIES SMD 713100 -9.57022 -9.92293 2.4126 0 0 -289.422 PRESSURE: 713100 -12452 -381.942 -158.668 -381.942 -12597.7 227.658 -170.554 222.938 -13804 GPRESSURE: 713100 12.7445 -245.143 -26.3978 -451.223 -147.207 76.3143 -41.2505 78.132 -1457.43 PRESSAVG: 713100 552.051 33.1285 -29.8438 33.1285 562.848 116.013 -43.3868 117.896 -1057.91 GPRESSAVG: 713100 552.171 20.3255 -29.3406 39.6493 550.667 117.685 -52.3502 130.571 -1064.83 ENERGY: 713100 6305.4873 12179.4098 4959.2963 240.9866 -113717.8965 1207.1611 1.2571 0.0000 34993.4711 -53830.8272 306.5910 -88824.2982 -53638.8989 307.7493 -12951.2382 -530.6309 454648.2583 18.9950 12.6695 SMD 713200 -9.91247 -9.70524 2.24582 0 0 -277.903 PRESSURE: 713200 -11873.1 378.742 -10.642 378.742 -11853.8 180.141 -26.1091 177.23 -13685.1 GPRESSURE: 713200 686.173 249.305 73.9618 307.359 600.621 -28.5973 -7.17662 -140.797 -1208.45 PRESSAVG: 713200 667.163 -52.691 -52.7362 -52.691 663.921 105.892 -65.6387 103 -1266.43 GPRESSAVG: 713200 656.743 -52.3804 -54.6268 -47.0771 666.886 108.422 -59.758 82.6856 -1258.72 ENERGY: 713200 6388.9659 12168.0191 5038.9662 236.1769 -113847.0351 1296.1341 1.4470 0.0000 34883.8611 -53833.4647 305.6307 -88717.3258 -53654.9359 307.0200 -12470.6818 26.1147 454793.4665 21.5514 21.6353 SMD 713300 -9.92966 -10.0623 2.83153 0 0 -318.668 PRESSURE: 713300 -12208.6 214.4 111.911 214.4 -12004.5 72.4177 100.923 64.5411 -13568.1 GPRESSURE: 713300 332.162 359.592 373.401 204.831 410.056 34.3707 164.46 57.9359 -1094.34 PRESSAVG: 713300 525.954 92.3405 -35.3398 92.3405 534.959 168.073 -47.8189 163.796 -1142.36 GPRESSAVG: 713300 531.249 102.512 -34.086 81.1908 540.627 166.63 -48.8227 161.805 -1146.12 ENERGY: 713300 6311.7370 12165.7471 4977.0091 235.9804 -113608.5385 1113.5858 1.9501 0.0000 34930.1810 -53872.3479 306.0365 -88802.5289 -53680.6464 306.4461 -12593.7575 -117.3736 454764.3391 -27.1480 -24.7472 SMD 713400 -9.38124 -9.81597 2.24721 0 0 -278.139 PRESSURE: 713400 -11686.7 533.94 30.8635 533.94 -11943.8 -14.9787 16.7953 -24.3177 -13384.8 GPRESSURE: 713400 568.251 404.17 172.685 333.587 448.893 223.487 207.54 -119.654 -1141.16 PRESSAVG: 713400 708.472 58.1911 0.632948 58.1911 601.217 -24.129 -12.6557 -34.45 -1239.78 GPRESSAVG: 713400 698.038 58.1589 -5.96352 64.176 592.582 -28.2091 -12.7104 -21.0426 -1237.49 ENERGY: 713400 6351.9632 12116.0890 5014.0662 230.4621 -113517.5718 1158.5558 1.1709 0.0000 34929.0358 -53716.2288 306.0265 -88645.2646 -53537.1659 306.8533 -12338.4396 -41.3396 454901.8828 23.3034 17.7087 SMD 713500 -8.87868 -10.4037 1.97525 0 0 -259.313 PRESSURE: 713500 -11690.8 392.703 -68.2448 392.703 -11591.7 -168.821 -65.8292 -177.846 -13015.9 GPRESSURE: 713500 578.665 202.95 -19.1448 230.336 642.666 2.15135 47.6897 -206.004 -996.147 PRESSAVG: 713500 638.552 24.8055 -25.4538 24.8055 469.819 24.7896 -31.0097 13.3998 -1098.93 GPRESSAVG: 713500 641.459 19.2579 -32.1428 13.7146 475.134 32.3505 -31.4387 -3.4274 -1097.14 ENERGY: 713500 6320.4005 12187.2479 4999.2909 258.9076 -113561.1602 1211.6729 0.4951 0.0000 34968.0287 -53615.1168 306.3681 -88583.1454 -53435.1517 306.6587 -12099.4264 75.0615 454469.3085 3.1471 6.4847 SMD 713600 -9.39865 -10.4458 1.85236 0 0 -250.844 PRESSURE: 713600 -11716.8 36.7456 -10.4293 36.7456 -12448.3 -166.975 -21.1873 -167.02 -13451.9 GPRESSURE: 713600 580.923 -14.7303 -23.9664 183.968 203.235 -219.926 81.6793 -134.939 -1066.93 PRESSAVG: 713600 616.496 43.2053 -63.0095 43.2053 480.313 8.34691 -71.3226 10.3204 -1107.31 GPRESSAVG: 713600 616.248 42.2175 -58.0354 57.2444 484.372 2.62012 -71.96 23.5646 -1101.44 ENERGY: 713600 6454.7032 12281.3369 5049.3847 242.0786 -113590.3219 1069.4204 0.8176 0.0000 34714.6239 -53777.9566 304.1479 -88492.5805 -53599.9667 306.4067 -12539.0145 -94.2576 454640.2807 -3.5018 -0.2725 SMD 713700 -9.64292 -10.3978 1.67353 0 0 -238.489 PRESSURE: 713700 -11535.9 175.97 123.052 175.97 -11286.8 -249.44 106.055 -247.653 -13245.3 GPRESSURE: 713700 886.572 44.3978 -20.3689 107.92 1234.68 -79.6219 49.574 -209.967 -1067.99 PRESSAVG: 713700 625.42 84.2614 -132.162 84.2614 587.792 -94.6799 -150.189 -93.6024 -1114.17 GPRESSAVG: 713700 622.267 78.5201 -131.57 83.3968 584.603 -95.1367 -143.908 -83.5592 -1130.19 ENERGY: 713700 6376.8005 12318.4877 5010.3724 249.4746 -113607.0745 1354.2008 2.2462 0.0000 34602.0323 -53693.4600 303.1615 -88295.4922 -53519.9874 306.2230 -12022.6529 351.0876 454261.7166 33.0135 25.5613 SMD 713800 -9.37237 -10.7005 1.87702 0 0 -252.696 PRESSURE: 713800 -12073.9 516.046 -88.3579 516.046 -12309.3 20.4053 -105.378 16.2091 -14081.7 GPRESSURE: 713800 365.614 311.684 -30.7984 379.045 86.351 206.758 -183.697 165.727 -1550.2 PRESSAVG: 713800 479.172 25.3533 4.15104 25.3533 612.234 79.1305 -14.3391 77.5538 -1081.44 GPRESSAVG: 713800 480.578 27.8002 18.2253 20.9232 601.168 77.2824 -20.0807 68.2149 -1071.3 ENERGY: 713800 6390.8712 12084.2624 5067.3818 247.2366 -114007.6979 1409.9051 1.7481 0.0000 35128.7560 -53677.5367 307.7763 -88806.2926 -53491.6362 306.9919 -12821.6312 -366.0792 455946.8344 3.3226 3.4823 SMD 713900 -9.57389 -10.6069 1.78562 0 0 -246.416 PRESSURE: 713900 -11624.2 174.677 -208.509 174.677 -11395.2 -117.767 -218.943 -120.966 -12967.6 GPRESSURE: 713900 583.67 129.439 14.2686 184.645 509.262 -107.425 -22.3287 -81.2927 -844.332 PRESSAVG: 713900 593.739 61.9013 74.4704 61.9013 572.555 46.3152 59.3964 41.8292 -1111.33 GPRESSAVG: 713900 599.286 71.7247 63.3561 66.0819 573.814 46.8147 61.6118 41.5654 -1109.44 ENERGY: 713900 6272.0160 12089.4531 5021.3865 258.4445 -113584.4544 1300.7697 1.0024 0.0000 34957.4421 -53683.9400 306.2754 -88641.3821 -53498.0423 307.5863 -11995.6502 82.8669 455825.1280 18.3220 21.2200 SMD 714000 -9.58263 -10.4278 2.26531 0 0 -279.813 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 714000 -11730 -143.697 -104.239 -143.697 -11351.8 20.2999 -110.19 24.3626 -12661.3 GPRESSURE: 714000 351.749 -28.5859 227.65 -143.02 844.688 24.9555 155.93 163.402 -797.918 PRESSAVG: 714000 533.89 77.0616 33.5431 77.0616 480.77 -74.9791 26.5997 -74.8487 -1034.98 GPRESSAVG: 714000 524.967 62.2425 34.2956 81.3996 484.809 -83.2831 28.8809 -67.4387 -1040.59 TIMING: 714000 CPU: 16593.9, 0.0232331/step Wall: 16593.9, 0.0232331/step, 34.1139 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 714000 6400.1194 12179.2070 4968.9179 258.0749 -113563.2506 1267.3516 0.2749 0.0000 34866.9626 -53622.3423 305.4826 -88489.3048 -53446.7335 306.7168 -11914.3656 132.8398 455943.5951 -6.7747 -10.2710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 714000 WRITING COORDINATES TO DCD FILE AT STEP 714000 WRITING COORDINATES TO RESTART FILE AT STEP 714000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 714000 FINISHED WRITING RESTART VELOCITIES SMD 714100 -9.28355 -10.517 1.98288 0 0 -260.26 PRESSURE: 714100 -11667.6 -286.39 -49.2745 -286.39 -11444.9 33.1645 -62.6269 41.3835 -13446.2 GPRESSURE: 714100 431.868 -88.1017 37.9207 -34.8796 860.611 117.467 166.381 135.364 -1308.02 PRESSAVG: 714100 440.315 38.5323 121.798 38.5323 564.153 78.0428 114.059 82.426 -1046.82 GPRESSAVG: 714100 452.87 48.0823 118.537 37.4894 565.32 90.8386 106.523 75.3916 -1042.12 ENERGY: 714100 6409.3564 12138.6594 4960.5002 248.7625 -113822.0800 1417.6974 0.9933 0.0000 34989.9773 -53656.1336 306.5604 -88646.1108 -53475.9437 307.3080 -12186.2664 -5.1810 454631.3479 -14.1188 -7.9764 SMD 714200 -9.55717 -10.5238 2.33462 0 0 -284.768 PRESSURE: 714200 -11384.9 -138.832 -60.0085 -138.832 -11350.7 -139.16 -63.1753 -135.212 -12733.4 GPRESSURE: 714200 953.343 -39.2198 -9.21301 -246.845 965.914 133.501 5.84403 15.418 -900.353 PRESSAVG: 714200 617.988 7.33055 56.2893 7.33055 589.506 33.0462 50.0846 38.8318 -1152.39 GPRESSAVG: 714200 609.244 -1.1571 57.3537 2.04596 594.908 34.9876 43.1958 48.974 -1154.52 ENERGY: 714200 6429.7457 12134.3469 4967.7635 250.7420 -113681.5887 1307.8070 0.8438 0.0000 35003.1291 -53587.2106 306.6756 -88590.3397 -53406.2374 307.3755 -11823.0177 339.6347 454555.8773 18.3667 16.5429 SMD 714300 -9.37694 -10.7592 2.50839 0 0 -296.911 PRESSURE: 714300 -12319.9 247.304 90.042 247.304 -11844.6 -366.255 95.2124 -369.519 -13208 GPRESSURE: 714300 357.675 106.767 -36.9027 -48.5674 435.301 -82.3914 83.5458 -144.784 -1061.23 PRESSAVG: 714300 542.702 -28.961 -32.1587 -28.961 550.342 -64.9263 -33.3101 -62.3487 -1076.9 GPRESSAVG: 714300 555.382 -20.7088 -40.7541 -37.4265 545.451 -68.1049 -19.3774 -70.0848 -1081.02 ENERGY: 714300 6466.6766 12202.6139 5009.7139 247.6453 -113585.1684 1251.4935 0.4032 0.0000 34877.1021 -53529.5201 305.5715 -88406.6222 -53342.1280 306.9299 -12457.4845 -89.4168 454951.7232 5.3811 6.6039 SMD 714400 -9.68908 -10.3727 2.37028 0 0 -287.384 PRESSURE: 714400 -11498.4 65.932 315.691 65.932 -11204.7 -209.231 309.273 -211.559 -12978.6 GPRESSURE: 714400 914.414 135.394 223.424 -75.041 936.12 60.8961 223.442 125.797 -723.012 PRESSAVG: 714400 452.56 16.9954 -7.19933 16.9954 500.918 -37.5569 -8.32529 -37.8872 -978.931 GPRESSAVG: 714400 447.943 6.54199 -5.64791 33.7482 497.58 -31.254 -7.91169 -33.5062 -973.2 ENERGY: 714400 6276.9322 12228.6048 4945.1060 241.5968 -113890.7723 1487.1152 0.7588 0.0000 35141.0537 -53569.6048 307.8841 -88710.6586 -53382.4284 307.0706 -11893.8774 375.8407 454504.4423 -8.4841 -9.2256 SMD 714500 -9.31202 -10.4957 2.07507 0 0 -266.943 PRESSURE: 714500 -11394.3 120.75 136.598 120.75 -12287.9 -331.406 127.27 -333.094 -13695.4 GPRESSURE: 714500 634.396 -20.3499 96.3002 -122.942 146.93 -154.749 23.015 -56.2447 -1573.97 PRESSAVG: 714500 457.794 44.0267 -35.0345 44.0267 439.943 11.1304 -40.2918 6.42016 -964.787 GPRESSAVG: 714500 453.346 51.0248 -36.2513 34.0188 443.316 -0.0119053 -45.1786 2.38741 -971.168 ENERGY: 714500 6348.9357 12160.7891 5010.1155 260.0502 -113542.9673 1186.5987 1.6185 0.0000 35035.3044 -53539.5550 306.9575 -88574.8594 -53357.9049 307.7734 -12459.2033 -264.2132 454960.3215 -22.3498 -24.8355 SMD 714600 -9.28034 -10.4948 2.72805 0 0 -312.381 PRESSURE: 714600 -11830.6 166.086 0.620054 166.086 -12032.1 -150.674 -5.47543 -147.46 -13411 GPRESSURE: 714600 525.721 -28.1631 -68.7547 -2.37388 299.238 19.007 64.8131 115.18 -1243.92 PRESSAVG: 714600 532.819 -76.5007 -37.3486 -76.5007 564.886 -52.7504 -45.0014 -52.859 -1104.23 GPRESSAVG: 714600 538.23 -69.0613 -32.8123 -73.4664 565.334 -54.4622 -40.3273 -39.7815 -1100.5 ENERGY: 714600 6390.9107 12225.2378 4986.4760 255.2293 -113556.2057 1256.9018 1.7557 0.0000 34894.3773 -53545.3170 305.7228 -88439.6943 -53361.9453 306.8763 -12424.5688 -139.6530 455100.0881 -2.1754 1.0200 SMD 714700 -9.1562 -10.5427 2.56367 0 0 -301.029 PRESSURE: 714700 -11958.1 79.6281 -235.058 79.6281 -12543.9 53.1614 -234.419 55.0066 -13951.1 GPRESSURE: 714700 459.233 114.549 -197.513 108.878 -53.0757 17.4182 -78.5339 152.976 -1729.95 PRESSAVG: 714700 544.245 26.7434 -2.50316 26.7434 424.454 47.8593 -8.14451 56.2229 -1096.73 GPRESSAVG: 714700 538.759 32.2839 -3.24711 23.116 430.919 54.4289 -4.84524 32.7398 -1090.55 ENERGY: 714700 6348.5173 12266.2286 5009.6752 259.0541 -113609.7968 1211.5138 0.8886 0.0000 34992.1722 -53521.7472 306.5796 -88513.9194 -53342.3997 307.3321 -12817.7017 -441.2643 454802.5811 -42.6765 -40.2914 SMD 714800 -9.9707 -10.5891 2.54242 0 0 -299.623 PRESSURE: 714800 -11885.1 -109.612 102.429 -109.612 -11813.3 238.792 95.1285 241.425 -13252 GPRESSURE: 714800 560.337 2.97356 -17.2045 -14.7116 665.825 -50.6251 304.282 41.702 -1065.8 PRESSAVG: 714800 557.128 -13.3713 109.612 -13.3713 545.775 76.5093 109.74 79.6051 -1065.93 GPRESSAVG: 714800 555.783 -24.4141 115.755 -6.30163 541.81 65.1209 105.74 95.1049 -1073.75 ENERGY: 714800 6385.5637 12165.7702 5050.1467 257.5705 -113744.2694 1234.3933 0.7111 0.0000 35024.0811 -53626.0329 306.8592 -88650.1140 -53438.7445 307.6181 -12316.8155 53.4526 453428.0457 12.3247 7.9483 SMD 714900 -10.2003 -10.5962 1.88432 0 0 -253.968 PRESSURE: 714900 -11998.5 -105.265 42.1586 -105.265 -12106.4 71.0025 28.0038 66.6441 -12925.5 GPRESSURE: 714900 679.07 -38.6381 1.36062 -113.804 627.69 185.893 164.093 -61.0676 -576.663 PRESSAVG: 714900 509.517 -84.6894 26.9829 -84.6894 438.621 -7.45254 13.5397 -8.90424 -1018.02 GPRESSAVG: 714900 514.42 -82.5771 22.9281 -88.0547 442.179 4.89338 7.57324 -6.26014 -1023.75 ENERGY: 714900 6335.9216 12154.8977 5015.4022 249.4966 -113914.2159 1346.5074 0.9623 0.0000 35216.7457 -53594.2823 308.5472 -88811.0280 -53408.3473 308.2781 -12343.4564 243.3656 452510.6630 -23.2946 -22.3837 SMD 715000 -10.2591 -10.3756 1.98607 0 0 -261.107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 715000 -11156.9 -433.996 137.936 -433.996 -12052.1 -96.2212 121.809 -99.3781 -12823.4 GPRESSURE: 715000 1055.87 -259.106 159.336 -276.726 417.968 -28.3807 271.9 -114.147 -888.957 PRESSAVG: 715000 620.383 -51.3719 127.003 -51.3719 450.354 61.1908 110.665 57.6409 -1054.41 GPRESSAVG: 715000 609.549 -56.7591 125.726 -53.5675 451.716 63.7484 107.5 61.3125 -1052.39 TIMING: 715000 CPU: 16617.2, 0.0233178/step Wall: 16617.2, 0.0233178/step, 34.2318 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 715000 6341.3323 12091.6904 4984.8503 241.8013 -113687.5468 1356.2237 1.0452 0.0000 35005.2979 -53665.3059 306.6946 -88670.6038 -53486.0009 308.2596 -12010.8254 194.9612 453367.8926 5.4413 2.9585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 715000 WRITING COORDINATES TO DCD FILE AT STEP 715000 WRITING COORDINATES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART VELOCITIES SMD 715100 -9.67741 -10.674 2.0058 0 0 -262.547 PRESSURE: 715100 -12425.4 -237.589 43.1127 -237.589 -12017.6 101.854 35.0296 99.8142 -13304.5 GPRESSURE: 715100 253.531 27.3934 180.082 58.6699 281.855 35.7572 8.20794 12.0116 -1498.82 PRESSAVG: 715100 555.718 -110.896 54.4291 -110.896 541.564 21.1437 43.1943 19.3417 -1021.92 GPRESSAVG: 715100 558.281 -103.303 57.4326 -106.728 530.821 18.5827 51.6078 6.80139 -1022.16 ENERGY: 715100 6379.3157 12217.2735 5096.4274 226.6835 -113504.9927 1047.7857 1.0004 0.0000 34911.2864 -53625.2202 305.8710 -88536.5065 -53438.3453 307.3133 -12582.4780 -321.1448 454331.6874 25.1221 22.3146 SMD 715200 -9.50525 -10.5802 1.78163 0 0 -247.042 PRESSURE: 715200 -12179.5 61.5586 -149.411 61.5586 -11192.4 -254.409 -166.808 -246.846 -13363.2 GPRESSURE: 715200 500.396 -152.176 -69.9658 111.485 771.514 -18.6754 -21.5293 -115.56 -1260.22 PRESSAVG: 715200 612.269 -40.6688 79.7181 -40.6688 533.025 -16.6154 64.5031 -18.3827 -1133.23 GPRESSAVG: 715200 615.856 -47.5546 78.2548 -38.4395 533.745 -22.8865 62.1953 -19.3098 -1131.78 ENERGY: 715200 6329.5904 12155.7759 5053.9749 236.6075 -113434.6338 1071.8142 0.9776 0.0000 34913.2022 -53672.6910 305.8878 -88585.8932 -53486.7352 307.5961 -12245.0354 3.8965 453768.7964 4.0213 5.9410 SMD 715300 -9.62002 -10.4394 1.69446 0 0 -241.054 PRESSURE: 715300 -11739.9 -55.7183 241.428 -55.7183 -11305.8 137.979 220.745 151.169 -12414.9 GPRESSURE: 715300 526.04 -95.7734 73.8807 -87.9598 629.003 110.399 282.263 203.33 -771.593 PRESSAVG: 715300 518.251 -50.125 78.0307 -50.125 650.875 21.1867 58.9153 31.0803 -1115.08 GPRESSAVG: 715300 520.006 -53.9068 78.1332 -55.5045 651.262 29.3093 57.1626 32.1079 -1116.05 ENERGY: 715300 6308.1670 12244.3867 5016.1081 249.9561 -113479.2403 1108.0873 1.6148 0.0000 34979.8234 -53571.0968 306.4715 -88550.9202 -53388.1956 307.2776 -11820.1983 127.8167 454108.9226 18.0160 18.4056 SMD 715400 -9.50383 -10.8778 1.93001 0 0 -257.49 PRESSURE: 715400 -12073 -14.4702 -164.94 -14.4702 -11930.7 86.394 -176.173 91.007 -13571.5 GPRESSURE: 715400 60.5991 -0.16063 -43.0224 52.0138 322.483 94.4462 -84.3482 213.904 -1316.25 PRESSAVG: 715400 539.618 -15.7017 116.544 -15.7017 571.508 65.4298 98.9385 74.8234 -1192.68 GPRESSAVG: 715400 532.89 -5.6172 120.334 -12.4354 574.627 59.5397 99.8746 73.3431 -1183.03 ENERGY: 715400 6388.7275 12237.4587 5007.3132 260.3018 -113514.3661 1222.6591 1.2689 0.0000 34889.6158 -53507.0211 305.6811 -88396.6369 -53321.1395 307.6244 -12525.0767 -311.0551 453730.1573 -27.1835 -25.1700 SMD 715500 -9.7289 -10.4931 2.47354 0 0 -295.323 PRESSURE: 715500 -12223 -134.239 -103.206 -134.239 -12128.3 -56.4601 -113.414 -48.9615 -13106.5 GPRESSURE: 715500 287.506 -77.1825 116.88 -15.533 361.81 108.586 -98.0484 27.9245 -870.071 PRESSAVG: 715500 533.24 -53.3487 -55.4813 -53.3487 600.981 5.39349 -67.8235 8.02671 -1106.17 GPRESSAVG: 715500 546.507 -55.3549 -55.7511 -55.8863 603.603 8.79751 -72.8904 10.3774 -1108.59 ENERGY: 715500 6309.2757 12113.4545 5008.4277 239.7750 -113383.3284 1039.7778 1.1323 0.0000 35181.0009 -53490.4844 308.2340 -88671.4853 -53299.3655 307.2083 -12485.9339 -73.5854 453419.3352 9.3491 13.8399 SMD 715600 -9.64823 -10.72 2.16684 0 0 -274.084 PRESSURE: 715600 -12601.3 -261.005 -286.014 -261.005 -11650.3 -265.192 -293.383 -251.711 -13106.1 GPRESSURE: 715600 287.836 -116.344 -167.375 -114.44 691.151 -124.454 -260.003 61.8274 -1040.06 PRESSAVG: 715600 552.666 -93.196 -22.0742 -93.196 543.344 109.068 -32.5659 119.129 -1081.15 GPRESSAVG: 715600 550.785 -89.7497 -27.3601 -95.2814 543.202 108.21 -32.4997 121.063 -1090.22 ENERGY: 715600 6340.2630 12069.3694 4994.8772 235.0718 -113585.1962 1200.5520 0.9382 0.0000 35249.9906 -53494.1339 308.8385 -88744.1245 -53303.7541 308.2203 -12452.5575 -20.3567 454238.2723 4.9544 1.2549 SMD 715700 -9.4469 -10.5146 2.50726 0 0 -297.805 PRESSURE: 715700 -12259.3 -372.825 -16.3574 -372.825 -11337.9 -78.5389 -20.7345 -71.7805 -12710.9 GPRESSURE: 715700 516.688 -311.532 30.0401 -136.49 1010.15 -45.4931 -82.6959 -17.1229 -443.783 PRESSAVG: 715700 463.397 -92.6432 -52.7941 -92.6432 583.491 58.9927 -57.7121 65.6924 -1039.03 GPRESSAVG: 715700 463.892 -94.9306 -43.2951 -88.0055 578.834 63.3757 -57.6636 68.1468 -1038.25 ENERGY: 715700 6259.5837 12144.7184 5002.8140 238.6022 -113731.7810 1387.4609 1.3637 0.0000 35171.5662 -53525.6719 308.1514 -88697.2381 -53338.4666 307.6048 -12102.7395 361.0186 454591.6528 2.6193 1.4918 SMD 715800 -9.45354 -10.478 2.55953 0 0 -301.506 PRESSURE: 715800 -12235.6 -259.591 -250.942 -259.591 -11698.5 270.46 -264.734 276.811 -13019.1 GPRESSURE: 715800 365.501 -214.618 -240.806 68.4403 393.766 291.331 -269.543 218.063 -958.822 PRESSAVG: 715800 527.403 -72.9436 17.3589 -72.9436 630.673 142.039 9.51839 148.593 -1131.3 GPRESSAVG: 715800 524.562 -66.7338 13.6736 -76.2384 627.493 130.084 13.1582 151.126 -1125.82 ENERGY: 715800 6411.4588 12091.1234 5004.2511 236.6504 -113686.0854 1360.1514 1.4883 0.0000 35109.8339 -53471.1282 307.6105 -88580.9620 -53291.4736 308.0496 -12317.7363 -66.5185 454755.3415 8.9247 8.7452 SMD 715900 -9.3937 -10.4192 2.22455 0 0 -278.302 PRESSURE: 715900 -11684.5 -323.869 -558.347 -323.869 -11445.6 -298.621 -570.231 -293.31 -13541.4 GPRESSURE: 715900 401.173 -299.389 -349.245 -396.758 438.626 -293.835 -159.872 -256.977 -1600.53 PRESSAVG: 715900 504.978 -58.0345 -30.765 -58.0345 703.67 175.042 -45.2229 178.24 -1163.33 GPRESSAVG: 715900 502.676 -80.4312 -35.6325 -44.7908 709.328 183.223 -43.6842 170.662 -1166.35 ENERGY: 715900 6361.4763 12128.8295 4953.3493 252.0315 -113416.5506 1094.1099 0.7555 0.0000 35218.5296 -53407.4691 308.5629 -88625.9987 -53220.4643 307.2581 -12223.8382 -253.5760 455803.6506 15.1065 15.2180 SMD 716000 -9.51301 -10.4193 2.41806 0 0 -291.816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 716000 WRITING COORDINATES TO RESTART FILE AT STEP 716000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 716000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 716000 -11356.2 -171.39 -220.695 -171.39 -11208.7 252.595 -225.092 264.548 -13197.4 GPRESSURE: 716000 1058.12 -60.9082 29.8215 -117.939 754.836 93.0256 -129.478 94.8314 -1029.94 PRESSAVG: 716000 480.477 -224.966 -63.6496 -224.966 572.505 137.913 -70.5223 147.129 -1087.02 GPRESSAVG: 716000 478.474 -221.617 -56.0977 -223.143 576.419 124.445 -73.1436 152.924 -1087.12 TIMING: 716000 CPU: 16640.5, 0.0232851/step Wall: 16640.5, 0.0232851/step, 34.1773 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 716000 6311.6425 12149.5884 4999.2675 237.1126 -113586.8932 1284.0534 0.3895 0.0000 35223.2419 -53381.5975 308.6041 -88604.8394 -53204.1039 308.7020 -11920.7856 261.0053 455375.8871 -11.3455 -10.7415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 716000 SMD 716100 -9.5332 -10.6053 2.22141 0 0 -278.223 PRESSURE: 716100 -11319 -319.794 -31.0319 -319.794 -11672 414.051 -50.3403 430.819 -13355 GPRESSURE: 716100 552.404 -130.428 -18.0345 -244.954 526.338 331.939 -6.77767 429.121 -1217.29 PRESSAVG: 716100 497.695 -197.376 -61.8115 -197.376 663.019 52.8269 -68.8465 62.79 -1091.72 GPRESSAVG: 716100 499.247 -180.418 -72.8541 -211.487 655.774 69.1598 -68.8207 57.3584 -1087.61 ENERGY: 716100 6454.7230 12115.8253 4957.8071 251.0845 -113716.9400 1370.4616 1.5927 0.0000 35220.7482 -53344.6975 308.5823 -88565.4457 -53163.9767 308.7841 -12115.3510 -46.1841 454905.1338 22.9964 22.4710 SMD 716200 -9.77957 -10.8059 2.14202 0 0 -272.776 PRESSURE: 716200 -11528.5 -392.386 -32.3345 -392.386 -11896.8 279.006 -42.9784 297.293 -13253.2 GPRESSURE: 716200 753.682 -80.0366 -139.063 -183.825 346.49 217.801 -18.1191 201.454 -1277.34 PRESSAVG: 716200 611.035 -286.73 -70.5997 -286.73 602.463 93.4806 -85.3645 111.575 -1197.73 GPRESSAVG: 716200 616.371 -294.454 -69.8138 -279.038 606.972 84.2529 -81.2533 109.574 -1198.95 ENERGY: 716200 6380.7477 12019.1066 4977.0248 252.0229 -113524.6201 1260.0115 0.9334 0.0000 35251.3509 -53383.4222 308.8504 -88634.7731 -53200.0632 308.1876 -12226.1682 -59.0561 455314.8752 5.2567 8.1297 LDB: ============= START OF LOAD BALANCING ============== 16689.5 LDB: ============== END OF LOAD BALANCING =============== 16689.5 SMD 716300 -9.69383 -10.1825 2.14536 0 0 -273.077 PRESSURE: 716300 -11866.6 -383.023 -66.6554 -383.023 -10786.5 61.0677 -84.083 84.5233 -13706 GPRESSURE: 716300 901.83 -150.505 15.2037 -289.845 1257.92 -43.9797 -10.4466 -61.2767 -1030.81 PRESSAVG: 716300 597.865 -157.71 -39.0849 -157.71 592.275 151.404 -52.7744 170.952 -1268.79 GPRESSAVG: 716300 601.159 -149.254 -35.7015 -161.456 590.885 149.605 -46.7787 173.272 -1268.55 ENERGY: 716300 6444.5044 12074.9791 4971.0053 236.0389 -113638.5223 1323.9568 1.8403 0.0000 35194.6516 -53391.5458 308.3536 -88586.1975 -53207.9690 308.5816 -12119.6857 376.3154 453321.6529 -26.2157 -25.5032 LDB: ============= START OF LOAD BALANCING ============== 16691.9 LDB: TIME 16691.9 LOAD: AVG 1.54663 MAX 1.5865 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26446 LDB: TIME 16691.9 LOAD: AVG 1.54663 MAX 1.5865 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26446 LDB: ============== END OF LOAD BALANCING =============== 16691.9 SMD 716400 -9.79517 -10.5374 2.07558 0 0 -268.299 PRESSURE: 716400 -12295.9 129.344 -338.674 129.344 -11807.4 103.462 -358.848 121.366 -13608.2 GPRESSURE: 716400 170.269 149.01 -236.99 58.3514 271.984 65.7416 -170.897 -6.11713 -1295.91 PRESSAVG: 716400 606.515 -61.1572 -92.4192 -61.1572 646.19 78.0759 -112.212 100.637 -1217.37 GPRESSAVG: 716400 599.658 -75.7469 -93.5667 -59.0498 643.679 85.6312 -122.982 107.127 -1213.55 ENERGY: 716400 6404.8801 12077.0607 5018.6955 237.8674 -113104.4460 857.8517 2.9877 0.0000 35076.3629 -53428.7400 307.3173 -88505.1029 -53239.5198 308.3387 -12570.4828 -284.5523 453851.5679 11.7770 9.9295 SMD 716500 -9.71188 -10.7045 2.15042 0 0 -273.568 PRESSURE: 716500 -11187.4 -360.281 -151.831 -360.281 -11444 81.896 -170.603 87.607 -14116.2 GPRESSURE: 716500 896.923 -142.286 -12.879 -158.727 809.397 152.435 82.6257 170.28 -1864.61 PRESSAVG: 716500 699.512 -155.344 -78.5809 -155.344 569.244 86.0015 -98.7873 94.9952 -1225.82 GPRESSAVG: 716500 703.591 -143.986 -81.0865 -151.761 573.003 86.5989 -88.5297 90.0813 -1226.95 ENERGY: 716500 6321.7146 12134.6841 4986.0521 238.3282 -113219.0838 936.3536 2.8546 0.0000 35199.4221 -53399.6745 308.3954 -88599.0966 -53216.4774 307.7392 -12249.1937 -52.7649 454131.9186 14.3114 16.5484 SMD 716600 -9.73852 -10.4082 2.19591 0 0 -276.798 PRESSURE: 716600 -11180.5 132.652 -304.431 132.652 -11044.2 -45.7443 -321.94 -41.2145 -13619.1 GPRESSURE: 716600 1067.42 -96.2162 86.9308 -48.3959 1069.63 94.9681 -65.2187 28.1284 -1349.11 PRESSAVG: 716600 757.605 -105.945 -66.4808 -105.945 636.717 106.518 -85.4489 109.135 -1377.43 GPRESSAVG: 716600 744.603 -111.025 -57.4378 -113.386 641.762 99.4231 -86.1805 99.6608 -1371.13 ENERGY: 716600 6280.5924 12247.5766 5071.1115 237.0418 -113359.5186 1181.5876 3.4466 0.0000 34933.7543 -53404.4078 306.0678 -88338.1621 -53220.8159 308.1392 -11947.9187 262.6467 454111.2518 5.6293 5.0788 SMD 716700 -9.61184 -10.2539 1.98526 0 0 -262.232 PRESSURE: 716700 -12064.7 -13.475 -35.5433 -13.475 -11446.2 73.0747 -48.5572 71.9226 -14126.6 GPRESSURE: 716700 515.769 221.937 7.53412 158.156 703.939 238.525 -142.8 115.211 -1565.77 PRESSAVG: 716700 671.47 -85.4757 -75.1982 -85.4757 727.513 33.6135 -89.1474 36.199 -1389.99 GPRESSAVG: 716700 680.923 -96.6141 -74.5439 -73.8559 719.324 34.1663 -104.92 42.2457 -1394.7 ENERGY: 716700 6332.6971 12183.2035 5055.3083 258.8852 -113578.1863 1146.0950 1.7725 0.0000 35207.2551 -53392.9696 308.4641 -88600.2247 -53211.6344 308.7970 -12545.8279 -115.3528 452913.8609 2.9974 1.8502 SMD 716800 -9.1901 -10.3442 1.94792 0 0 -259.707 PRESSURE: 716800 -11546.3 -314.24 -154.699 -314.24 -11618.9 -108.897 -161.363 -106.248 -14014.8 GPRESSURE: 716800 630.707 -144.922 -85.5598 -90.2851 428.864 -134.806 -196.419 -36.1047 -1364.34 PRESSAVG: 716800 676.449 -84.8692 -17.039 -84.8692 560.851 73.608 -29.3471 72.1165 -1205.9 GPRESSAVG: 716800 674.731 -73.3999 -17.1282 -95.0311 564.365 69.1798 -29.6797 72.513 -1208.34 ENERGY: 716800 6333.8789 12212.8834 5051.4043 248.3868 -113421.3719 904.6683 0.9337 0.0000 35236.7903 -53432.4262 308.7228 -88669.2165 -53250.3478 309.1496 -12393.3101 -101.5892 454189.1407 10.4672 10.2513 SMD 716900 -9.71419 -10.226 1.62181 0 0 -237.119 PRESSURE: 716900 -11874.8 -495.978 -46.8535 -495.978 -11241.8 131.164 -51.7084 134.502 -13530.2 GPRESSURE: 716900 632.713 -244.206 -74.2721 -467.523 896.286 31.4318 -148.1 -73.7528 -1238.75 PRESSAVG: 716900 614.603 -52.9964 -33.2094 -52.9964 659.367 -63.4797 -41.4189 -55.6869 -1316.08 GPRESSAVG: 716900 617.587 -47.2017 -34.2606 -51.1827 656.244 -57.8467 -32.2667 -57.2217 -1316.15 ENERGY: 716900 6352.1351 12285.0292 5052.5838 241.7791 -113391.6208 1221.5896 0.6389 0.0000 34898.8981 -53338.9670 305.7624 -88237.8651 -53153.7114 307.8877 -12215.6122 96.7486 455681.0409 -14.0376 -14.1059 SMD 717000 -9.90929 -10.7403 1.76416 0 0 -247.079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 717000 -12170.8 -462.711 71.8936 -462.711 -11955.3 41.4816 66.2897 47.1463 -13511.2 GPRESSURE: 717000 434.155 -198.891 -92.7185 -329.927 641.601 -40.3993 35.0148 73.9543 -1395.58 PRESSAVG: 717000 644.772 6.78559 40.0458 6.78559 456.559 -59.7075 35.9797 -56.2293 -1137.33 GPRESSAVG: 717000 639.545 4.02711 34.6315 7.45513 460.771 -71.1608 32.0577 -52.4089 -1141.95 TIMING: 717000 CPU: 16663.8, 0.0232959/step Wall: 16663.8, 0.0232959/step, 34.1868 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 717000 6348.9162 12093.4370 4980.0432 244.3723 -113626.2832 1386.8946 2.0050 0.0000 35258.7435 -53311.8714 308.9152 -88570.6150 -53119.4814 308.1451 -12545.7647 -106.6074 456270.7468 -12.0002 -13.8792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 717000 WRITING COORDINATES TO DCD FILE AT STEP 717000 WRITING COORDINATES TO RESTART FILE AT STEP 717000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 717000 FINISHED WRITING RESTART VELOCITIES SMD 717100 -9.7789 -10.8435 2.12609 0 0 -272.295 PRESSURE: 717100 -11815.3 2.85854 192.623 2.85854 -11728.9 84.5506 199.651 80.9205 -14344.6 GPRESSURE: 717100 247.725 194.035 81.48 127.498 368.932 124.421 245.224 256.681 -2082.03 PRESSAVG: 717100 700.794 -36.6034 101.493 -36.6034 604.716 -26.398 100.967 -25.0096 -1238.33 GPRESSAVG: 717100 698.377 -41.9728 96.8826 -34.9953 597.862 -21.0946 99.0305 -42.1467 -1239.6 ENERGY: 717100 6393.0640 12187.3487 4988.2005 225.7253 -113317.8949 1087.8924 0.3012 0.0000 35032.1318 -53403.2310 306.9298 -88435.3629 -53220.5178 307.8064 -12629.5643 -488.4580 456671.7248 22.3946 18.8788 SMD 717200 -9.85673 -10.8693 2.13553 0 0 -273.02 PRESSURE: 717200 -10983.6 -133.494 -5.76496 -133.494 -10460.3 235.232 -7.8824 232.243 -13449.2 GPRESSURE: 717200 996.883 27.3246 55.5635 -69.7501 1444.49 128.476 -62.2525 268.092 -1138.29 PRESSAVG: 717200 541.659 -75.4834 50.2306 -75.4834 716.257 -43.9775 56.4514 -45.666 -1290.4 GPRESSAVG: 717200 542.084 -61.7675 54.9151 -83.3461 717.172 -32.6304 57.9506 -33.2626 -1283.37 ENERGY: 717200 6251.7951 12294.0994 5016.4575 238.5860 -113615.6007 1423.5488 0.2936 0.0000 35037.8810 -53352.9393 306.9801 -88390.8203 -53164.9690 307.7784 -11631.0074 434.3607 455062.6134 -10.8287 -8.0373 SMD 717300 -9.6577 -10.5214 2.30403 0 0 -284.797 PRESSURE: 717300 -12051.2 -443.975 207.365 -443.975 -11987.8 148.409 196.999 145.243 -13894.2 GPRESSURE: 717300 218.232 -400.792 -73.4802 -262.128 260.379 27.7809 171.903 49.7754 -1837.97 PRESSAVG: 717300 654.703 -22.4922 59.7644 -22.4922 682.012 -13.6616 52.4618 -16.5342 -1363.08 GPRESSAVG: 717300 661.796 -27.3387 58.2914 -24.7212 686.999 -13.9442 54.6687 -17.5554 -1368.87 ENERGY: 717300 6339.8117 12157.6938 5012.3934 241.0582 -113510.2883 1108.1724 1.4630 0.0000 35264.9199 -53384.7758 308.9693 -88649.6958 -53199.2769 308.2026 -12644.4159 -453.1195 455250.3653 -8.7890 -6.6932 SMD 717400 -9.66021 -10.5785 2.02981 0 0 -265.814 PRESSURE: 717400 -11888.9 -194.68 288.551 -194.68 -11952.9 -103.825 279.506 -106.37 -13308.8 GPRESSURE: 717400 288.51 -237.275 37.3181 -13.9636 506.412 -263.997 302.926 -96.6357 -1503.21 PRESSAVG: 717400 653.926 -107.102 90.8663 -107.102 638.368 51.6721 83.7374 43.7745 -1310.34 GPRESSAVG: 717400 646.132 -127.285 82.6538 -94.4314 640.954 41.3385 72.3331 50.5472 -1307.85 ENERGY: 717400 6373.0985 12258.6102 5043.8478 251.1746 -113302.4698 975.5235 1.5434 0.0000 35009.1996 -53389.4722 306.7288 -88398.6718 -53206.8091 308.4111 -12383.5346 -236.0947 455171.9425 -6.0158 -6.9205 SMD 717500 -9.72093 -10.6245 2.28165 0 0 -283.381 PRESSURE: 717500 -11888.5 0.209441 173.471 0.209441 -12252.3 56.0872 161.986 64.3353 -13033.9 GPRESSURE: 717500 717.243 23.6449 98.8042 -56.7201 304.65 40.0811 -74.9701 -67.712 -913.726 PRESSAVG: 717500 574.974 78.6885 -24.1528 78.6885 692.344 -6.41912 -34.7899 0.3176 -1213.75 GPRESSAVG: 717500 585.861 83.6211 -11.6961 77.528 687.509 -1.62299 -23.5454 -6.29159 -1212.53 ENERGY: 717500 6378.9897 12084.3929 5070.9224 255.7033 -113364.7496 1142.1573 2.1566 0.0000 34904.8373 -53525.5901 305.8145 -88430.4274 -53338.3584 307.2674 -12391.5810 36.0553 455192.2159 17.8559 20.2807 SMD 717600 -9.54156 -10.5466 2.29097 0 0 -284.097 PRESSURE: 717600 -11217.6 57.4978 2.27873 57.4978 -11620.1 192.615 -9.9961 192.094 -13095.5 GPRESSURE: 717600 1136.11 215.272 -146.21 -110.527 748.785 143.726 -163.743 138.201 -763.267 PRESSAVG: 717600 602.567 -9.39889 -62.5409 -9.39889 614.91 -46.9394 -72.2151 -41.7247 -1163.44 GPRESSAVG: 717600 593.102 -12.7497 -60.0233 -12.6173 611.662 -41.5274 -73.8197 -44.6235 -1153.95 ENERGY: 717600 6417.2550 12140.1604 5027.0902 238.6204 -113607.6790 1357.1692 1.5255 0.0000 34956.3225 -53469.5359 306.2656 -88425.8584 -53297.4150 306.9907 -11977.7603 373.8757 453496.5565 18.0109 16.9369 SMD 717700 -9.52828 -10.2287 1.9175 0 0 -258.219 PRESSURE: 717700 -11390.6 107.594 148.351 107.594 -11146.7 -70.0372 138.758 -71.422 -13173.4 GPRESSURE: 717700 1069.89 147.31 83.5903 336.494 1013.96 -32.8736 136.051 -2.94028 -847.912 PRESSAVG: 717700 633.046 -104.898 -35.7024 -104.898 678.703 -35.2544 -47.0908 -38.7221 -1302.75 GPRESSAVG: 717700 634.634 -99.0348 -38.2306 -106.518 683.274 -47.2245 -56.2278 -26.7184 -1310.48 ENERGY: 717700 6239.8199 12225.0966 5033.0655 254.8048 -113689.2968 1396.8370 0.6645 0.0000 35101.3041 -53437.7043 307.5358 -88539.0084 -53248.8923 307.8889 -11903.5216 411.9770 454163.3642 2.9996 2.4745 SMD 717800 -9.72932 -10.0603 1.80189 0 0 -250.256 PRESSURE: 717800 -12254 152.79 261.878 152.79 -12252.8 24.2919 252.18 29.2885 -14071.3 GPRESSURE: 717800 -261.712 -161.927 260.723 -26.4219 -140.297 79.85 142.06 -80.2669 -1832.93 PRESSAVG: 717800 549.508 -83.8351 17.1405 -83.8351 671.088 -75.7505 7.7305 -76.3534 -1220 GPRESSAVG: 717800 547.792 -78.7093 9.04845 -78.2128 667.85 -68.2493 23.7729 -78.5314 -1217.81 ENERGY: 717800 6420.2120 12261.5848 4975.9995 273.3597 -113079.8437 780.4889 0.6811 0.0000 34912.6165 -53454.9013 305.8826 -88367.5178 -53271.4663 307.9986 -12859.3499 -744.9801 455437.1866 0.1975 -0.7229 SMD 717900 -9.23396 -10.4081 1.90168 0 0 -257.259 PRESSURE: 717900 -11983.5 247.542 -71.8948 247.542 -11651.8 58.0655 -79.7969 60.2331 -13785.1 GPRESSURE: 717900 176.112 0.980883 -45.1261 -322.3 408.763 157.944 -106.991 32.4441 -1672.04 PRESSAVG: 717900 755.582 -15.0432 92.9799 -15.0432 599.778 38.2527 82.0482 44.0562 -1277.04 GPRESSAVG: 717900 754.779 -21.0698 109.616 -25.0373 604.558 36.9931 76.6335 38.202 -1279.76 ENERGY: 717900 6412.7017 12225.0499 5078.5284 249.0344 -113531.7719 1118.6836 1.0037 0.0000 34974.7948 -53471.9755 306.4274 -88446.7703 -53283.9756 307.6748 -12473.4424 -362.3891 454427.4940 26.1050 26.5247 SMD 718000 -9.57131 -10.333 1.83322 0 0 -252.572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 718000 -11770.2 1.11954 445.139 1.11954 -11253.3 -98.7514 435.104 -78.9793 -13061.2 GPRESSURE: 718000 390.36 -116.37 230.254 -100.612 733.558 -202.543 249.615 -30.3469 -1105.88 PRESSAVG: 718000 671.351 -44.985 89.8996 -44.985 650.069 -45.3236 77.8138 -32.6971 -1229.38 GPRESSAVG: 718000 671.489 -31.2637 76.0573 -42.7578 644.854 -57.1621 78.897 -20.4234 -1222.93 TIMING: 718000 CPU: 16687, 0.0232438/step Wall: 16687, 0.0232437/step, 34.1037 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 718000 6278.6341 12113.8768 5067.9563 259.0611 -113362.9474 1126.6162 1.7638 0.0000 35031.0411 -53483.9980 306.9202 -88515.0391 -53302.4950 307.8251 -12028.2487 6.0113 454948.7381 30.6799 31.1382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 718000 WRITING COORDINATES TO DCD FILE AT STEP 718000 WRITING COORDINATES TO RESTART FILE AT STEP 718000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 718000 FINISHED WRITING RESTART VELOCITIES SMD 718100 -9.51385 -10.2349 1.883 0 0 -256.1 PRESSURE: 718100 -11342.2 205.934 107.139 205.934 -11559.5 -92.6988 101.067 -74.0354 -12519.2 GPRESSURE: 718100 1014.18 25.0348 -78.0921 -2.69011 692.558 -25.9452 18.0714 14.7775 -585.226 PRESSAVG: 718100 572.563 -91.254 80.291 -91.254 561.263 -74.4503 73.8072 -52.8628 -1147.65 GPRESSAVG: 718100 575.568 -91.677 79.7362 -76.8486 564.495 -57.9629 68.8822 -62.4915 -1149.16 ENERGY: 718100 6300.2610 12053.5324 5018.1834 243.5490 -113433.0791 1239.5098 2.0162 0.0000 35140.6144 -53435.4130 307.8802 -88576.0273 -53253.6740 307.7747 -11806.9973 373.8382 454398.0542 -4.6064 -3.0334 SMD 718200 -9.09199 -10.2208 2.18815 0 0 -277.371 PRESSURE: 718200 -11053.8 370.691 -116.584 370.691 -11544.1 -20.2568 -127.882 -17.0626 -13266.5 GPRESSURE: 718200 868.776 74.4764 -27.4737 310.483 1037.49 16.1122 -229.817 27.8074 -951.548 PRESSAVG: 718200 535.595 -7.12771 32.7346 -7.12771 609.422 83.025 23.6501 94.5216 -1061.61 GPRESSAVG: 718200 536.954 -11.6875 38.8792 -14.6249 610.355 75.482 29.383 94.6121 -1060.29 ENERGY: 718200 6342.7778 12367.3709 4999.1135 262.6908 -113746.6911 1432.6373 2.3916 0.0000 34911.4893 -53428.2199 305.8728 -88339.7092 -53247.1806 307.5565 -11954.8246 318.2394 454594.6981 27.8026 29.0065 SMD 718300 -9.45629 -10.3144 2.21753 0 0 -279.482 PRESSURE: 718300 -12092.7 -140.042 -89.8469 -140.042 -12644.6 -9.62323 -103.087 2.96097 -13557.8 GPRESSURE: 718300 -107.09 -125.765 -124.091 -135.204 -281.449 -142.345 -78.5235 121.895 -1520.58 PRESSAVG: 718300 572.194 27.6622 -28.6894 27.6622 577.483 58.0072 -42.8253 72.0009 -1121.88 GPRESSAVG: 718300 576.726 25.6623 -38.8105 26.2722 578.679 65.0883 -44.3912 68.9068 -1126.88 ENERGY: 718300 6322.5696 12194.0893 4957.7864 252.6498 -113497.7697 1094.7134 1.9861 0.0000 35270.4261 -53403.5490 309.0175 -88673.9751 -53213.8510 307.6096 -12765.0416 -636.3731 455727.1047 9.2651 9.5072 SMD 718400 -9.71493 -10.3548 2.47316 0 0 -297.312 PRESSURE: 718400 -11500.7 -196.038 48.2707 -196.038 -11231.2 96.9288 34.0613 116.948 -13591.2 GPRESSURE: 718400 587.993 11.5916 -55.2574 75.0594 866.472 -44.1633 7.78031 124.406 -1222.01 PRESSAVG: 718400 434.351 -10.7412 -64.7099 -10.7412 517.813 87.4744 -75.0386 100.012 -1127.62 GPRESSAVG: 718400 431.407 -8.27187 -53.4271 -8.24229 508.282 82.974 -79.9489 103.34 -1126.93 ENERGY: 718400 6292.0558 12179.0131 4964.7617 227.1463 -113413.0114 1191.3745 1.6565 0.0000 35114.1091 -53442.8944 307.6480 -88557.0035 -53260.7305 307.7326 -12107.6858 77.4843 455325.9098 -58.4858 -62.4131 SMD 718500 -9.92177 -9.98486 2.5095 0 0 -299.906 PRESSURE: 718500 -12532.2 -74.7062 101.418 -74.7062 -12230.9 -187.11 86.9629 -163.481 -13939.8 GPRESSURE: 718500 -42.008 67.3243 11.2387 103.498 58.329 -138.653 136.313 -182.65 -1722.22 PRESSAVG: 718500 459.491 -110.517 40.7593 -110.517 613.826 125.975 25.3819 147.437 -1076.17 GPRESSAVG: 718500 458.563 -121.947 34.487 -113.174 619.91 137.725 35.8402 132.718 -1065.88 ENERGY: 718500 6451.6752 12224.4985 4963.2108 257.6425 -113498.4067 1115.6342 2.6062 0.0000 35065.7255 -53417.4138 307.2241 -88483.1393 -53237.4828 308.7787 -12900.9923 -568.6335 453836.5226 -0.9512 4.1979 SMD 718600 -9.94908 -10.0351 2.38865 0 0 -291.579 PRESSURE: 718600 -11344.7 -74.9271 172.969 -74.9271 -12241.9 124.302 152.228 145.766 -13437.4 GPRESSURE: 718600 940.486 73.4954 -12.2411 28.1896 357.179 167.165 -61.5259 84.373 -979.253 PRESSAVG: 718600 566.418 68.0888 -1.05046 68.0888 557.113 157.531 -19.3339 181.924 -1118.5 GPRESSAVG: 718600 570.739 78.1991 2.67534 64.6448 562.064 139.804 -27.097 194.988 -1122.71 ENERGY: 718600 6380.2920 12136.4297 4925.7886 250.3634 -113401.9555 1181.7747 2.5593 0.0000 35071.0165 -53453.7314 307.2704 -88524.7478 -53276.2476 308.0885 -12341.3149 106.1371 453627.5586 1.6781 3.3654 SMD 718700 -9.70004 -9.99814 2.55941 0 0 -303.513 PRESSURE: 718700 -11446.6 -93.4159 -100.245 -93.4159 -11856.4 270.719 -112.103 288.428 -12941.5 GPRESSURE: 718700 651.881 -16.3331 -98.707 -204.771 676.091 314.283 -114.228 200.265 -580.572 PRESSAVG: 718700 662.8 -40.7951 -91.3449 -40.7951 500.783 101.865 -105.708 117.823 -1113.82 GPRESSAVG: 718700 654.887 -47.003 -96.7138 -40.6039 504.676 109.081 -105.283 110.82 -1120.19 ENERGY: 718700 6374.9471 12158.8326 5018.7572 241.4646 -113504.8643 1148.9514 1.0642 0.0000 35070.2074 -53490.6397 307.2633 -88560.8471 -53301.9553 307.7809 -12081.4781 249.1333 453554.2680 16.5859 13.1238 SMD 718800 -9.72135 -10.2175 1.91473 0 0 -258.791 PRESSURE: 718800 -11626.9 -296.746 193.099 -296.746 -11408.3 117.627 176.645 137.836 -12469.6 GPRESSURE: 718800 612.898 -69.5799 77.1756 -45.0359 1031.95 91.0293 160.835 -3.0888 -544.774 PRESSAVG: 718800 580.092 -13.1076 -37.667 -13.1076 455.902 69.0165 -49.3134 90.2089 -1100.46 GPRESSAVG: 718800 585.002 -5.02417 -34.3288 -14.7974 450.105 66.5159 -44.506 85.5465 -1107.74 ENERGY: 718800 6405.1916 12115.4450 5001.5619 257.4222 -113532.9706 1298.2675 1.5967 0.0000 35026.0001 -53427.4856 306.8760 -88453.4857 -53246.4575 307.3907 -11834.9274 366.6901 453573.5691 -21.4883 -24.2116 SMD 718900 -9.67663 -10.0563 1.81546 0 0 -251.963 PRESSURE: 718900 -11063.8 -216.029 240.147 -216.029 -11977.4 248.415 226.619 264.957 -12988.2 GPRESSURE: 718900 936.302 -103.542 165.018 -50.6186 234.561 41.6172 92.0351 111.414 -1132.78 PRESSAVG: 718900 659.205 29.5286 42.042 29.5286 611.944 106.633 27.955 123.027 -1221.47 GPRESSAVG: 718900 666.864 22.5041 47.0692 28.5965 613.53 103.74 22.0344 136.597 -1218.53 ENERGY: 718900 6425.2214 12205.2067 5013.4387 238.0345 -113634.0140 1209.1438 2.3190 0.0000 35237.4381 -53303.2117 308.7285 -88540.6498 -53124.5485 307.5530 -12009.8051 12.6933 454915.1764 16.5589 20.6226 SMD 719000 -9.23257 -10.453 2.00364 0 0 -265.107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 719000 -11649.2 -183.032 38.3109 -183.032 -12269.8 79.8871 38.0468 77.2605 -13448.2 GPRESSURE: 719000 629.915 -143.472 138.925 -117.87 337.466 59.4813 148.926 -10.8606 -1463.58 PRESSAVG: 719000 663.3 52.9898 -41.0976 52.9898 559.685 251.786 -49.9766 263.863 -1222.08 GPRESSAVG: 719000 643.712 49.9092 -49.4108 56.8575 566.95 252.696 -42.3316 258.526 -1221.58 TIMING: 719000 CPU: 16710.3, 0.0232858/step Wall: 16710.3, 0.0232858/step, 34.159 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 719000 6302.6937 12165.4906 5034.4422 244.7511 -113412.0066 1180.0583 2.0104 0.0000 35044.5909 -53437.9694 307.0389 -88482.5603 -53260.3732 308.7759 -12455.7075 -165.3999 454578.4840 0.3018 -3.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 719000 WRITING COORDINATES TO DCD FILE AT STEP 719000 WRITING COORDINATES TO RESTART FILE AT STEP 719000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 719000 FINISHED WRITING RESTART VELOCITIES SMD 719100 -9.7562 -10.1049 2.0167 0 0 -266.084 PRESSURE: 719100 -11640.6 238.84 -97.6464 238.84 -11628.8 74.658 -118.016 89.9065 -13497.7 GPRESSURE: 719100 494.098 347.666 141.234 210.895 702.487 30.3452 72.5434 91.4579 -1311.78 PRESSAVG: 719100 728.328 79.334 56.8335 79.334 596.179 -27.3052 41.4598 -14.4752 -1220.09 GPRESSAVG: 719100 735.647 83.174 60.7673 70.4959 585.009 -22.0972 39.9245 -10.9033 -1213.73 ENERGY: 719100 6347.9628 12061.4507 4993.4837 247.1697 -113596.9109 1316.3936 2.1750 0.0000 35121.7811 -53506.4942 307.7152 -88628.2753 -53319.3369 307.3153 -12255.7045 -38.3992 455284.3891 34.8060 35.6436 SMD 719200 -9.18489 -9.91128 2.04329 0 0 -268.001 PRESSURE: 719200 -10993.7 -76.0746 -162.333 -76.0746 -11891.5 115.914 -181.883 133.155 -13363.1 GPRESSURE: 719200 831.742 152.352 102.188 161.671 363.951 92.3568 -10.4242 217.841 -1450.44 PRESSAVG: 719200 600.175 61.3483 -27.4525 61.3483 607.037 102.877 -47.8869 116.41 -1207.65 GPRESSAVG: 719200 602.21 71.4713 -31.2026 62.6508 608.171 105.279 -45.9498 111.688 -1209.43 ENERGY: 719200 6362.3423 12139.8771 4990.4879 237.7951 -113449.5094 1208.1434 2.5840 0.0000 34868.4047 -53639.8749 305.4953 -88508.2796 -53456.0236 307.3916 -12082.7590 -84.9155 455415.4010 -0.1457 0.3170 SMD 719300 -9.29895 -10.255 2.0278 0 0 -266.994 PRESSURE: 719300 -10968 -83.7923 -69.2496 -83.7923 -11945.7 -17.0195 -89.0992 -8.54903 -13083.2 GPRESSURE: 719300 1098.89 -0.844514 118.879 -4.26667 434.323 90.5072 -103.304 108.018 -978.989 PRESSAVG: 719300 541.377 21.2633 59.3371 21.2633 560.142 126.177 38.3776 138.183 -1069.74 GPRESSAVG: 719300 532.171 18.1215 62.8156 27.5034 566.769 121.285 24.8855 140.432 -1061.74 ENERGY: 719300 6264.2859 12037.1356 4953.5436 263.7780 -113393.1130 1175.2725 2.0969 0.0000 35111.3093 -53585.6912 307.6235 -88697.0005 -53404.6815 306.7379 -11998.9439 184.7424 454762.7712 10.5947 12.4014 SMD 719400 -9.5612 -10.2834 1.92626 0 0 -260.008 PRESSURE: 719400 -11423.6 -132.082 17.7367 -132.082 -12001.1 -117.951 -2.65475 -111.06 -13752.5 GPRESSURE: 719400 840.452 -173.383 64.6779 81.6498 245.003 123.413 65.1812 84.2897 -1347.15 PRESSAVG: 719400 619.455 59.4442 104.407 59.4442 547.917 -25.0122 84.3606 -15.4918 -1143.44 GPRESSAVG: 719400 638.74 48.1197 113.975 59.1523 542.334 -18.9572 80.4504 -8.74737 -1149.59 ENERGY: 719400 6220.5035 12120.7223 5081.9592 245.3302 -113648.2110 1239.6472 2.6999 0.0000 35183.3556 -53553.9931 308.2547 -88737.3488 -53365.4436 307.8204 -12392.4003 -87.2302 454207.1978 7.9778 10.4934 SMD 719500 -9.52274 -10.5112 1.80405 0 0 -251.587 PRESSURE: 719500 -11364.4 464.692 -219.278 464.692 -11628.2 -157.444 -234.647 -145.891 -13375.4 GPRESSURE: 719500 771.944 359.086 -159.424 437.417 642.534 -149.959 -36.6468 -106.079 -1186.88 PRESSAVG: 719500 737.978 5.35204 -22.2033 5.35204 563.206 -32.3684 -40.1882 -23.591 -1375.23 GPRESSAVG: 719500 726.304 10.9734 -40.9269 3.53372 566.653 -36.4979 -28.2323 -30.4895 -1381.03 ENERGY: 719500 6333.3552 12191.9167 5034.7458 250.0572 -113553.9719 1294.2557 1.6406 0.0000 34966.2694 -53481.7315 306.3527 -88448.0009 -53299.0077 307.0290 -12122.6662 75.8657 455236.7026 -24.6830 -29.3560 SMD 719600 -9.56586 -10.3322 2.04052 0 0 -268.086 PRESSURE: 719600 -11276.9 -16.9972 -168.047 -16.9972 -12174.5 80.523 -185.229 89.1153 -13285.4 GPRESSURE: 719600 698.848 61.7133 115.052 219.25 357.536 5.60744 87.6873 149.775 -1070.7 PRESSAVG: 719600 857.162 12.5947 50.0962 12.5947 488.11 54.7332 32.2616 64.3242 -1287.25 GPRESSAVG: 719600 852.35 10.631 55.5476 21.5701 492.647 47.4724 35.1081 70.2204 -1282.15 ENERGY: 719600 6441.8560 12184.5318 4995.2744 252.7194 -113536.6935 1216.9613 1.2731 0.0000 35021.8413 -53422.2363 306.8396 -88444.0777 -53239.7058 307.5780 -12245.6101 -4.7724 454782.5069 19.3394 20.9486 SMD 719700 -9.63812 -10.4869 1.6828 0 0 -243.301 PRESSURE: 719700 -11702.8 -62.949 121.242 -62.949 -12021.8 307.115 116.897 306.822 -14251.7 GPRESSURE: 719700 110.934 25.1551 277.767 128.323 113.446 41.4056 98.3549 73.8259 -1789.99 PRESSAVG: 719700 706.563 24.0725 68.7358 24.0725 480.287 77.2087 59.2488 80.9918 -1254.99 GPRESSAVG: 719700 707.248 21.7811 69.5802 11.3221 472.35 80.5164 55.5222 77.7478 -1250.32 ENERGY: 719700 6374.2763 12205.7028 5000.6563 253.4362 -113267.4228 1007.8348 1.3236 0.0000 35093.6723 -53330.5205 307.4689 -88424.1928 -53140.4346 308.0769 -12658.7805 -521.8692 455843.1646 -22.7125 -23.5744 SMD 719800 -9.52872 -10.3956 1.64773 0 0 -240.935 PRESSURE: 719800 -11707.1 -255.96 367.583 -255.96 -12027.4 363.271 351.236 370.398 -14236.5 GPRESSURE: 719800 396.831 23.1247 210.215 -43.9285 70.8223 241.178 190.029 235.759 -1573.51 PRESSAVG: 719800 719.264 -18.1881 116.399 -18.1881 610.227 -32.1361 103.36 -29.4184 -1334.09 GPRESSAVG: 719800 728.918 -3.236 121.296 -15.1157 607.393 -31.7411 92.1307 -31.7273 -1335.43 ENERGY: 719800 6389.3121 12248.0071 5062.5257 254.1462 -113508.8824 1102.0573 1.8774 0.0000 35033.1396 -53417.8169 306.9386 -88450.9565 -53229.1093 307.4465 -12656.9862 -368.6181 455402.5936 -1.5338 0.2940 SMD 719900 -9.70109 -10.5768 1.77326 0 0 -249.725 PRESSURE: 719900 -11517.3 -211.031 50.2737 -211.031 -11318.2 161.553 42.9481 170.293 -13488.3 GPRESSURE: 719900 701.44 -129.939 88.8861 -41.7608 719.573 -13.9631 14.1286 23.5435 -1274.11 PRESSAVG: 719900 692.507 -45.0558 14.2073 -45.0558 626.069 134.521 3.86321 139.669 -1239.08 GPRESSAVG: 719900 698.08 -57.7305 12.9505 -45.0464 623.527 128.973 9.97291 143.118 -1240.85 ENERGY: 719900 6371.8032 12218.8345 5031.8538 248.9270 -113556.8763 1228.6122 0.6194 0.0000 35016.2664 -53439.9597 306.7907 -88456.2261 -53253.7179 308.3004 -12107.9315 48.9687 454810.2197 26.4973 26.9197 SMDTITLE: TS CURRENT_POSITION FORCE SMD 720000 -9.69874 -10.4377 1.72934 0 0 -246.744 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 720000 -12116.6 -90.9428 -7.73487 -90.9428 -11555.8 345.456 -18.4478 370.028 -13844.1 GPRESSURE: 720000 188.867 -210.902 -62.6112 -193.176 306.152 239.921 -21.083 285.349 -1668.75 PRESSAVG: 720000 639.521 6.92961 -57.5311 6.92961 592.064 202.003 -65.2636 220.9 -1211.25 GPRESSAVG: 720000 622.557 12.1233 -57.2446 9.7393 601.122 213.247 -55.317 216.793 -1211.67 TIMING: 720000 CPU: 16733.6, 0.0233199/step Wall: 16733.6, 0.0233199/step, 34.2025 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720000 6353.6692 12320.6704 5028.7732 248.4534 -113519.5972 1083.3430 1.6426 0.0000 35047.4140 -53435.6313 307.0636 -88483.0453 -53254.4243 308.5984 -12505.5183 -391.2444 455233.9007 6.7770 4.0029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 720000 WRITING COORDINATES TO DCD FILE AT STEP 720000 WRITING COORDINATES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART VELOCITIES SMD 720100 -9.59141 -10.4403 2.06536 0 0 -270.159 PRESSURE: 720100 -11932.2 126.039 -85.1628 126.039 -10995.3 -129.831 -92.4175 -105.763 -12812.4 GPRESSURE: 720100 712.098 -29.9887 -55.5471 -45.9192 1139.56 6.60868 -123.077 -178.991 -672.772 PRESSAVG: 720100 611.15 -32.3418 -40.0543 -32.3418 615.161 138.476 -47.8393 164.304 -1141.43 GPRESSAVG: 720100 618.39 -40.5963 -31.0698 -31.4368 610.241 131.673 -57.6788 167.393 -1146.06 ENERGY: 720100 6366.5466 12202.4315 5088.6309 240.7703 -113969.5342 1395.6481 2.2353 0.0000 35216.9356 -53456.3360 308.5489 -88673.2716 -53273.2906 308.7636 -11913.2855 392.9605 453848.3128 28.2947 27.5226 SMD 720200 -9.48763 -10.0461 2.08252 0 0 -271.421 PRESSURE: 720200 -11382 -35.0719 27.5464 -35.0719 -11387.1 -58.0675 29.7633 -34.7836 -13268.2 GPRESSURE: 720200 874.401 -31.8103 -54.0936 -77.393 866.24 47.8047 -18.4194 55.5865 -1004.75 PRESSAVG: 720200 699.057 -121.429 -100.842 -121.429 578.902 -15.4467 -102.796 7.6804 -1346.86 GPRESSAVG: 720200 703.345 -104.606 -108.716 -124.298 582.58 -2.9704 -95.8672 7.66547 -1344.71 ENERGY: 720200 6380.7296 12245.8659 5007.0316 257.8149 -113793.7587 1379.8518 2.2926 0.0000 35043.6974 -53476.4749 307.0311 -88520.1724 -53296.3970 308.3575 -12012.4207 245.2988 453409.2869 -22.9659 -19.5964 LDB: ============= START OF LOAD BALANCING ============== 16782.7 LDB: ============== END OF LOAD BALANCING =============== 16782.7 SMD 720300 -9.34054 -10.1003 1.85573 0 0 -255.734 PRESSURE: 720300 -11676.7 -222.685 -104.205 -222.685 -11088.1 130.391 -119.887 145.752 -12834.9 GPRESSURE: 720300 857.415 32.0715 141.939 -65.7365 1009.17 234.509 -41.6596 66.2671 -560.624 PRESSAVG: 720300 656.131 -68.8119 -14.3966 -68.8119 563.082 161.139 -20.3859 178.461 -1187.35 GPRESSAVG: 720300 647.696 -75.6148 -8.27904 -62.2017 566.31 154.424 -30.1139 168.466 -1182.18 ENERGY: 720300 6293.6567 12102.8096 5069.9977 256.2011 -113840.9469 1390.0967 1.8964 0.0000 35174.3954 -53551.8934 308.1762 -88726.2888 -53360.3899 307.8833 -11866.5705 435.3204 453403.5400 10.6212 10.6091 LDB: ============= START OF LOAD BALANCING ============== 16785.1 LDB: TIME 16785.1 LOAD: AVG 1.54125 MAX 1.59633 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25854 LDB: TIME 16785.1 LOAD: AVG 1.54125 MAX 1.59633 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25854 LDB: ============== END OF LOAD BALANCING =============== 16785.1 SMD 720400 -9.57843 -9.93386 1.97488 0 0 -264.082 PRESSURE: 720400 -11576.6 -225.324 -163.745 -225.324 -11795.1 168.906 -171.901 189.11 -13974.1 GPRESSURE: 720400 773.162 -191.688 41.4658 -152.027 325.192 123.148 28.8672 148.385 -1760.1 PRESSAVG: 720400 654.587 -91.0965 -62.4555 -91.0965 684.741 110.138 -74.3921 127.747 -1333.21 GPRESSAVG: 720400 653.901 -89.24 -65.995 -86.1125 673.917 106.245 -64.4255 131.895 -1326.81 ENERGY: 720400 6263.5444 12332.7791 4962.0414 241.9516 -113714.8094 1214.9057 2.6960 0.0000 35142.1889 -53554.7023 307.8940 -88696.8912 -53371.1590 308.2389 -12448.5947 -220.5807 454159.0655 2.0406 0.3374 SMD 720500 -9.37884 -10.1214 1.90772 0 0 -259.485 PRESSURE: 720500 -11390 -525.682 -395.496 -525.682 -11115.9 182.325 -405.31 204.155 -13224.6 GPRESSURE: 720500 823.769 -456.976 -304.772 -419.192 958.368 32.149 -32.2342 221.95 -1100.53 PRESSAVG: 720500 632.921 -54.5916 -50.5475 -54.5916 713.919 98.1714 -58.3799 119.518 -1341.99 GPRESSAVG: 720500 635.86 -66.8667 -54.1256 -70.6689 713.481 103.246 -52.4361 127.76 -1349.34 ENERGY: 720500 6361.1348 12152.2307 5031.4473 250.0100 -113686.8159 1293.3609 2.3091 0.0000 35067.6123 -53528.7106 307.2406 -88596.3229 -53341.8123 307.4899 -11910.1472 227.2037 454382.0795 1.6157 -0.0005 SMD 720600 -9.22559 -9.9201 2.0945 0 0 -272.531 PRESSURE: 720600 -11524.3 15.4381 -16.9686 15.4381 -11470.1 252.939 -30.6525 272.001 -13537.1 GPRESSURE: 720600 652.61 119.278 -58.1528 132.463 668.598 108.024 -70.5127 197.475 -1458.8 PRESSAVG: 720600 593.08 -86.7816 -24.4104 -86.7816 750.714 281.873 -34.1953 302.598 -1354.96 GPRESSAVG: 720600 586.717 -77.3619 -20.013 -85.9252 765.027 278.792 -50.9235 298.603 -1350.26 ENERGY: 720600 6392.7927 12222.6558 5001.8138 248.2825 -113821.9932 1331.3192 2.3076 0.0000 35117.3672 -53505.4543 307.6765 -88622.8215 -53324.8844 308.0598 -12177.1676 -45.8638 454913.5167 -3.7210 0.4935 SMD 720700 -9.79724 -10.1275 2.09959 0 0 -272.955 PRESSURE: 720700 -11506.1 -334.086 545.096 -334.086 -11644.2 133.336 533.152 149.747 -13832.1 GPRESSURE: 720700 463.837 -123.037 287.845 -192.074 628.315 132.63 187.897 100.96 -1552.01 PRESSAVG: 720700 658.332 -61.0556 -46.3827 -61.0556 693.203 209.511 -59.5702 228.569 -1388.46 GPRESSAVG: 720700 664.184 -56.2229 -47.9824 -56.3066 687.373 201.373 -52.5412 235.072 -1391.41 ENERGY: 720700 6366.8871 12121.5067 5053.6674 264.9568 -113887.1564 1389.3608 2.6647 0.0000 35181.6996 -53506.4133 308.2402 -88688.1129 -53318.2127 307.6261 -12327.4439 -153.2872 455021.3772 -12.3076 -13.2850 SMD 720800 -10.0157 -9.94795 2.00021 0 0 -266.119 PRESSURE: 720800 -11139.5 -95.2173 -257.936 -95.2173 -11198.3 186.092 -265.849 200.183 -13670.1 GPRESSURE: 720800 801.639 213.797 -129.192 83.9649 1189.98 88.692 -379.125 183.844 -1391.65 PRESSAVG: 720800 653.111 33.2166 -29.4034 33.2166 689.646 208.261 -38.0973 222.961 -1326.76 GPRESSAVG: 720800 656.487 30.4629 -27.5023 45.1247 687.213 223.946 -34.0213 214.109 -1334.39 ENERGY: 720800 6357.1528 12338.7035 5016.9925 244.5645 -114125.4499 1529.3367 2.3993 0.0000 35134.3648 -53501.9358 307.8255 -88636.3006 -53316.9721 308.5400 -12002.6365 199.9892 455219.8519 5.3324 3.1041 SMD 720900 -9.7802 -10.225 1.99792 0 0 -266.03 PRESSURE: 720900 -10834.1 -284.166 127.14 -284.166 -12111.6 -6.92796 130.911 -0.826243 -13409.5 GPRESSURE: 720900 910.221 -12.059 -77.7314 -30.9723 449.621 79.4618 29.2814 88.0098 -981.871 PRESSAVG: 720900 607.049 -29.9375 -44.5864 -29.9375 670.144 49.854 -44.781 57.6781 -1232.99 GPRESSAVG: 720900 599.336 -26.442 -41.3369 -39.1339 672.585 51.9167 -49.4205 65.3921 -1226.6 ENERGY: 720900 6367.1891 12110.3927 5058.4437 230.2566 -113623.3094 1291.8864 1.7995 0.0000 34976.2702 -53587.0711 306.4403 -88563.3414 -53398.5753 307.7752 -12118.4089 125.9904 456520.6852 14.7333 15.1059 SMD 721000 -9.83183 -10.012 2.49822 0 0 -300.859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 721000 -11546 -174.126 120.222 -174.126 -11715.8 308.091 108.373 313.781 -14201.8 GPRESSURE: 721000 653.434 -241.979 84.0959 -29.444 508.469 267.293 136.415 177.286 -1523.55 PRESSAVG: 721000 622.363 -46.2363 93.7559 -46.2363 699.378 152.177 88.6363 157.363 -1305.77 GPRESSAVG: 721000 635.684 -57.8028 77.8693 -47.0865 688.461 148.998 93.6472 154.601 -1306.25 TIMING: 721000 CPU: 16757.1, 0.0234841/step Wall: 16757.1, 0.0234841/step, 34.4368 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 721000 6381.1501 12268.2770 5045.7093 218.2509 -114183.3965 1596.3753 1.2609 0.0000 35120.8205 -53551.5525 307.7068 -88672.3731 -53359.5931 307.6100 -12487.8902 -120.5479 455734.3352 5.3229 5.9640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 721000 WRITING COORDINATES TO DCD FILE AT STEP 721000 WRITING COORDINATES TO RESTART FILE AT STEP 721000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 721000 FINISHED WRITING RESTART VELOCITIES SMD 721100 -9.45111 -10.1816 2.13498 0 0 -275.691 PRESSURE: 721100 -11849.4 -212.62 -163.24 -212.62 -11547.3 21.114 -179.569 21.8967 -13874.8 GPRESSURE: 721100 495.083 -124.997 -17.6267 52.8233 390.095 181.121 64.6206 21.0827 -1412.17 PRESSAVG: 721100 659.055 -24.2608 8.78508 -24.2608 603.007 26.5447 -5.0287 30.8489 -1282.8 GPRESSAVG: 721100 653.684 -7.66982 21.5437 -31.1582 604.867 32.3345 -1.69075 22.5705 -1287.4 ENERGY: 721100 6400.6869 12258.5917 5018.4231 253.0962 -113575.3406 1239.3715 2.1361 0.0000 34872.7538 -53530.2812 305.5334 -88403.0350 -53348.2898 308.3826 -12423.8333 -175.6628 456751.5956 -6.9128 -9.6178 SMD 721200 -9.87008 -10.3183 2.24211 0 0 -283.204 PRESSURE: 721200 -11982.6 -170.667 -201.525 -170.667 -11667.6 -156.798 -216.363 -156.408 -13102.3 GPRESSURE: 721200 615.26 -54.1805 -79.0192 4.33929 593.883 -148.52 36.4977 -178.568 -1226.96 PRESSAVG: 721200 624.095 10.1263 29.9277 10.1263 556.353 8.2079 16.983 6.36333 -1198.8 GPRESSAVG: 721200 624.831 -3.15301 24.3133 17.9283 562.214 -2.08913 18.0118 16.796 -1204.51 ENERGY: 721200 6369.5174 12157.9252 5027.3609 243.3323 -113882.8710 1452.5864 2.9922 0.0000 35137.6138 -53491.5428 307.8539 -88629.1566 -53304.1052 307.9939 -12250.8456 -5.9391 456007.7124 -6.1186 -5.8222 SMD 721300 -9.68083 -10.2413 2.01096 0 0 -267.213 PRESSURE: 721300 -12129.2 268.362 242.125 268.362 -11867.1 185.585 223.17 198.225 -12865.4 GPRESSURE: 721300 402.972 181.213 -72.7272 143.357 437.928 115.279 367.343 202.835 -968.734 PRESSAVG: 721300 574.581 59.4782 -1.90523 59.4782 602.202 37.1592 -20.9574 41.2057 -1128.04 GPRESSAVG: 721300 571.3 64.3763 3.33072 57.2945 600.837 35.6931 -27.5398 37.5257 -1126.57 ENERGY: 721300 6448.0808 12081.6672 5084.7625 239.8032 -113775.3590 1337.0324 3.4932 0.0000 35063.4553 -53517.0644 307.2042 -88580.5196 -53334.1082 308.7037 -12287.2563 -42.6113 455875.7796 16.2484 15.1907 SMD 721400 -9.59531 -10.3147 2.05805 0 0 -270.555 PRESSURE: 721400 -11616.5 239.53 174.943 239.53 -11148.2 33.3923 152.744 44.1367 -13198.2 GPRESSURE: 721400 675.583 21.2081 91.9681 59.4954 698.214 61.14 117.991 98.7855 -1136.65 PRESSAVG: 721400 599.873 97.7465 -34.7381 97.7465 539.618 5.71236 -49.2214 14.8582 -1224.55 GPRESSAVG: 721400 596.523 98.8991 -46.8831 70.6293 536.549 7.88865 -40.9922 25.2786 -1216.31 ENERGY: 721400 6334.0126 12271.2702 5076.9239 233.7895 -113711.1810 1279.4451 4.4092 0.0000 34997.8442 -53513.4862 306.6293 -88511.3304 -53328.6266 308.6939 -11987.6390 79.0490 455408.4985 -28.3518 -27.7448 SMD 721500 -9.57975 -10.4542 1.80848 0 0 -253.284 PRESSURE: 721500 -11498.8 351.289 186.12 351.289 -11828.7 -47.0258 170.199 -45.8349 -13399 GPRESSURE: 721500 610.462 -5.54659 220.253 153.883 281.809 162.196 156.593 -28.1109 -968.172 PRESSAVG: 721500 655.763 158.112 120.208 158.112 555.179 91.5421 100.877 98.4373 -1178.77 GPRESSAVG: 721500 654.919 147.193 109.48 182.901 559.479 89.9946 101.376 85.3631 -1176.3 ENERGY: 721500 6309.5683 12097.7130 5035.9173 253.1056 -113524.5826 1273.0860 3.2276 0.0000 35087.0704 -53464.8944 307.4111 -88551.9648 -53277.7689 307.1937 -12242.1694 -25.3002 455221.2580 10.7245 12.7009 SMD 721600 -9.61532 -10.4911 1.93088 0 0 -261.858 PRESSURE: 721600 -12051.4 258.247 253.045 258.247 -12260 -523.266 248.189 -526.915 -14188.6 GPRESSURE: 721600 347.206 223.035 149.796 185.226 15.4712 -280.857 202.759 -83.4218 -2005.87 PRESSAVG: 721600 691.935 71.6316 140.143 71.6316 605.482 -8.39713 126.878 -3.71904 -1272.09 GPRESSAVG: 721600 687.766 80.5571 154.002 70.8482 610.811 -4.36575 117.157 -3.08459 -1277.16 ENERGY: 721600 6461.0995 12130.2156 5011.6328 246.4950 -113733.9453 1235.4425 1.8793 0.0000 35190.3129 -53456.8675 308.3156 -88647.1804 -53264.9403 308.4666 -12833.3359 -547.7295 455363.7351 8.4425 7.1386 SMD 721700 -9.77652 -10.4884 2.25865 0 0 -284.701 PRESSURE: 721700 -11788.1 -124.424 -86.2408 -124.424 -11396.2 -176.811 -93.3631 -180.998 -13489.3 GPRESSURE: 721700 591.805 -180.809 -68.8914 -77.7299 857.129 -174.941 31.0405 85.0807 -1107.22 PRESSAVG: 721700 661.63 64.8002 65.9383 64.8002 521.381 -57.4353 62.6223 -62.1961 -1291.22 GPRESSAVG: 721700 666.112 67.201 71.4102 63.4773 518.911 -63.7675 66.1946 -54.6946 -1290.18 ENERGY: 721700 6414.0104 12232.9860 5059.7759 261.3430 -113762.9286 1386.2022 2.0693 0.0000 34955.7191 -53450.8228 306.2603 -88406.5419 -53272.4538 308.5393 -12224.5273 113.9039 454888.9399 -36.0699 -35.0533 SMD 721800 -9.71724 -10.4927 2.27712 0 0 -286.053 PRESSURE: 721800 -11975 289.404 -133.81 289.404 -11992.5 5.40143 -138.28 9.73714 -13351 GPRESSURE: 721800 605.09 263.499 -29.6897 76.0765 595.273 25.3958 50.5072 102.549 -1158.98 PRESSAVG: 721800 704.88 95.9592 185.651 95.9592 588.528 39.7834 182.346 39.4147 -1312.3 GPRESSAVG: 721800 702.112 96.2384 180.274 108.582 597.666 49.6032 187.586 20.6915 -1312.03 ENERGY: 721800 6451.4521 12169.2504 5011.6435 246.9091 -113882.7049 1384.8401 1.0986 0.0000 35019.1388 -53598.3723 306.8159 -88617.5110 -53413.7028 308.4892 -12439.5276 13.7946 454983.2476 -6.2973 -4.0829 SMD 721900 -9.76635 -10.4688 2.19453 0 0 -280.385 PRESSURE: 721900 -11685.4 48.8927 154.546 48.8927 -12216.8 14.5884 152.417 22.9181 -13527.6 GPRESSURE: 721900 676.633 98.6629 257.451 33.9159 202.637 45.271 220.046 78.4005 -1467.58 PRESSAVG: 721900 663.633 74.8632 109.411 74.8632 596.71 106.262 110.647 108.911 -1215.46 GPRESSAVG: 721900 664.349 88.7622 101.82 67.3899 581.896 107.851 109.209 114.639 -1216.26 ENERGY: 721900 6485.1831 12288.0995 4978.6569 261.0337 -113327.9372 908.1752 0.6940 0.0000 34897.9516 -53508.1432 305.7541 -88406.0948 -53323.7854 307.0415 -12476.5880 -196.1042 456308.1054 14.9609 9.9934 SMD 722000 -9.48623 -10.2309 2.20559 0 0 -281.223 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 722000 -10916.1 179.23 83.7312 179.23 -11947.4 188.143 83.5379 185.152 -13263.8 GPRESSURE: 722000 1181.98 261.994 229.913 244.255 604.896 136.282 130.427 41.5698 -1053.43 PRESSAVG: 722000 690.765 68.2698 101.88 68.2698 584.626 -78.9698 103.154 -78.6912 -1266.66 GPRESSAVG: 722000 694.482 54.4662 106.157 66.6 588.25 -87.7511 106.366 -65.338 -1275.98 TIMING: 722000 CPU: 16780.5, 0.0233514/step Wall: 16780.5, 0.0233514/step, 34.2357 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 722000 6378.3571 12336.5205 5019.0453 228.0486 -114167.0080 1544.7162 1.4287 0.0000 35146.1899 -53512.7017 307.9291 -88658.8916 -53326.8154 308.2255 -12042.4314 244.4798 454679.2574 2.9118 2.2522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 722000 WRITING COORDINATES TO DCD FILE AT STEP 722000 WRITING COORDINATES TO RESTART FILE AT STEP 722000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 722000 FINISHED WRITING RESTART VELOCITIES SMD 722100 -9.76087 -10.3088 2.23207 0 0 -283.132 PRESSURE: 722100 -11642.1 287.801 249.58 287.801 -12081.6 -79.2777 251.609 -76.4726 -13363.6 GPRESSURE: 722100 290.139 209.716 302.72 451.64 68.2304 11.1905 220.026 -95.2966 -1330.26 PRESSAVG: 722100 771.712 126.015 207.198 126.015 504.45 -2.41169 209.264 -1.61692 -1292.28 GPRESSAVG: 722100 768.371 119.132 213.767 126.442 494.308 0.479982 194.64 -13.6214 -1286.37 ENERGY: 722100 6422.6757 12236.1083 4989.1802 225.6465 -113733.6525 1289.7095 1.3734 0.0000 35039.5959 -53529.3631 306.9951 -88568.9590 -53345.0532 307.6086 -12362.4508 -323.9636 456549.1214 -5.3733 -7.8976 SMD 722200 -9.91555 -10.3027 2.12463 0 0 -275.737 PRESSURE: 722200 -11795.6 -5.65161 672.114 -5.65161 -12108.6 -281.267 660.651 -271.519 -13683.9 GPRESSURE: 722200 315.459 -43.3844 549.602 0.496873 276.116 -72.5729 439.755 -143.733 -1522.3 PRESSAVG: 722200 753.586 65.9556 120.834 65.9556 455.426 -21.9942 113.055 -17.4957 -1296.53 GPRESSAVG: 722200 755.902 80.0389 111.252 68.4079 465.563 -21.7833 122.544 -13.4606 -1298.16 ENERGY: 722200 6388.2862 12106.2549 5040.2953 252.3798 -113871.9870 1428.0110 0.9631 0.0000 35130.2202 -53525.5767 307.7891 -88655.7969 -53340.6077 307.7072 -12529.3520 -310.2406 455864.0619 -29.1718 -25.5638 SMD 722300 -9.91759 -10.5822 2.08059 0 0 -272.746 PRESSURE: 722300 -10838.2 -154.649 477.889 -154.649 -11272.4 -124.794 468.914 -117.173 -13802.1 GPRESSURE: 722300 1184.4 61.2408 224.821 -244.317 814.608 5.96601 268.231 -50.4345 -1460.87 PRESSAVG: 722300 830.995 110.74 178.4 110.74 499.087 -56.0285 166.859 -46.7578 -1354.3 GPRESSAVG: 722300 837.982 103.795 180.377 121.32 496.057 -50.0473 155.518 -36.4771 -1352.72 ENERGY: 722300 6374.8355 12092.8805 5050.8269 241.1463 -113371.3360 1252.2256 1.2087 0.0000 34889.8690 -53468.3435 305.6833 -88358.2124 -53277.5119 306.5591 -11970.8794 179.3802 456787.8820 -8.0709 -6.2283 SMD 722400 -9.84511 -10.5945 2.07146 0 0 -272.181 PRESSURE: 722400 -11540.8 16.3361 102.375 16.3361 -11376.6 -113.397 98.8601 -106.745 -13679 GPRESSURE: 722400 670.934 -62.4471 -118.365 124.005 490.784 28.335 -66.8945 161.877 -1375.15 PRESSAVG: 722400 781.236 29.542 57.5617 29.542 566.889 22.4036 55.6192 26.3067 -1325.38 GPRESSAVG: 722400 782.75 30.3583 68.6541 31.6145 564.563 13.416 59.9864 22.0812 -1317.64 ENERGY: 722400 6427.9079 12176.4750 4996.0264 241.8560 -113854.3887 1358.8630 2.3094 0.0000 35168.2667 -53482.6842 308.1225 -88650.9510 -53292.3365 306.4196 -12198.7965 -71.1437 456214.6656 7.5820 9.8918 SMD 722500 -9.78044 -10.186 2.23887 0 0 -283.882 PRESSURE: 722500 -11276.8 -10.8364 97.2859 -10.8364 -11860.3 40.3339 85.0227 50.9829 -13664.8 GPRESSURE: 722500 1142.67 11.5261 7.0236 82.9928 372.815 55.0523 -59.3318 39.1805 -1125.58 PRESSAVG: 722500 620.711 41.6206 37.2811 41.6206 525.339 -18.7093 28.7832 -11.4114 -1175.32 GPRESSAVG: 722500 610.803 46.1911 32.7586 26.0557 533.087 -24.0148 35.637 -3.08098 -1178.39 ENERGY: 722500 6421.9303 12230.7254 4998.9900 255.6134 -114056.3543 1538.3686 1.3022 0.0000 35099.1810 -53510.2434 307.5172 -88609.4244 -53319.6128 307.8607 -12267.2690 129.9672 455363.9205 -9.7574 -11.5014 SMD 722600 -9.76937 -10.395 2.06566 0 0 -271.917 PRESSURE: 722600 -11600.3 -78.6007 150.153 -78.6007 -11649.2 -211.054 130.406 -194.743 -12906.9 GPRESSURE: 722600 814.046 -119.344 -84.3869 -20.5998 663.716 -201.846 34.5416 -232.75 -804.013 PRESSAVG: 722600 643.127 137.055 94.7804 137.055 607.44 25.5759 78.8383 41.0715 -1196.31 GPRESSAVG: 722600 648.623 130.698 90.0914 132.385 599.123 42.6474 76.3498 22.4837 -1196.46 ENERGY: 722600 6357.2048 12308.6064 4974.6014 236.9376 -113663.8124 1336.7198 2.3754 0.0000 35100.7397 -53346.6273 307.5309 -88447.3670 -53163.7687 308.0289 -12052.1131 224.5829 454992.2123 18.0855 17.0953 SMD 722700 -9.62546 -10.1686 2.01608 0 0 -268.542 PRESSURE: 722700 -11362 -185.892 -117.593 -185.892 -11032.7 -141.364 -141.329 -134.895 -13361.4 GPRESSURE: 722700 830.742 -79.2393 -153.753 -86.4404 1054.43 -136.691 -189.939 -26.4373 -1053.8 PRESSAVG: 722700 640.68 57.6335 14.0242 57.6335 566.86 -34.3201 -4.19677 -24.4157 -1204.98 GPRESSAVG: 722700 637.021 58.5967 19.0136 63.4235 574.009 -31.255 -3.38672 -9.67275 -1216.87 ENERGY: 722700 6419.8279 12181.4660 5051.1587 240.3831 -113954.6590 1432.6572 3.0418 0.0000 35189.6135 -53436.5107 308.3095 -88626.1241 -53253.0638 307.7721 -11918.7280 277.1250 453601.2504 0.8541 -1.9468 SMD 722800 -9.70449 -10.4136 1.93124 0 0 -262.717 PRESSURE: 722800 -11907.8 -96.4008 -17.6965 -96.4008 -11596.7 -274.783 -34.9764 -266.172 -13228.7 GPRESSURE: 722800 484.496 22.9415 -156.287 136.695 543.257 -94.9984 -162.554 -268.155 -1206.07 PRESSAVG: 722800 623.161 -46.036 13.6956 -46.036 635.558 41.8586 -8.34706 46.6535 -1287.72 GPRESSAVG: 722800 614.869 -40.4071 14.6353 -46.419 637.788 33.3664 -15.339 53.4591 -1281.77 ENERGY: 722800 6501.2418 12169.7285 5041.8371 228.4786 -113583.5094 1117.4897 2.0650 0.0000 35045.8212 -53476.8476 307.0497 -88522.6687 -53290.9133 308.3234 -12244.4223 -59.4385 455358.3009 -9.6686 -9.7036 SMD 722900 -9.57725 -10.3523 1.88455 0 0 -259.542 PRESSURE: 722900 -11822.8 212.35 265.562 212.35 -11591.7 -252.633 241.115 -236.385 -12850.9 GPRESSURE: 722900 662.05 165.206 196.402 157.918 505.276 -167.847 151.892 -171.148 -957.152 PRESSAVG: 722900 630.464 21.7382 69.526 21.7382 495.128 -16.1165 47.805 -4.57104 -1201.2 GPRESSAVG: 722900 635.922 14.3954 69.786 14.9181 498.178 -14.2165 48.3018 -10.7062 -1196.44 ENERGY: 722900 6467.1729 12209.1816 5024.3882 242.3075 -113595.1816 1121.3587 3.2168 0.0000 35020.4159 -53507.1401 306.8271 -88527.5560 -53319.7706 308.1818 -12088.5017 70.0581 454828.5140 -25.2030 -20.7792 SMD 723000 -9.69032 -10.3982 1.65198 0 0 -243.453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 723000 -10828.6 209.87 189.919 209.87 -11712.5 -77.7923 170.006 -70.9036 -13158 GPRESSURE: 723000 1408.91 70.4885 189.096 146.924 848.304 -22.1187 94.289 95.0571 -1009.59 PRESSAVG: 723000 738.511 14.5513 68.9553 14.5513 511.343 50.7111 45.4615 61.5205 -1270.79 GPRESSAVG: 723000 741.948 17.5691 55.3942 17.6755 513.684 45.8772 57.5322 58.0156 -1268.99 TIMING: 723000 CPU: 16803.8, 0.0233294/step Wall: 16803.8, 0.0233294/step, 34.197 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 723000 6388.0066 12194.5468 5020.1701 251.0678 -113894.5139 1362.9187 3.8792 0.0000 35333.2730 -53340.6518 309.5682 -88673.9248 -53154.6133 308.4175 -11899.7369 415.8735 454329.8048 -6.9796 -4.4513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 723000 WRITING COORDINATES TO DCD FILE AT STEP 723000 WRITING COORDINATES TO RESTART FILE AT STEP 723000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 723000 FINISHED WRITING RESTART VELOCITIES SMD 723100 -9.5329 -10.3599 1.32465 0 0 -220.78 PRESSURE: 723100 -11856.8 200.891 300.212 200.891 -11980.2 442.223 294.191 448.628 -13949 GPRESSURE: 723100 733.149 96.1114 256.111 60.4064 525.755 199.011 74.619 204.111 -1439.45 PRESSAVG: 723100 734.748 -7.17884 49.8289 -7.17884 530.907 80.1235 36.9991 85.2728 -1241.9 GPRESSAVG: 723100 735.081 -12.4905 47.3051 4.15825 527.215 79.251 33.7428 88.8155 -1237.97 ENERGY: 723100 6427.5842 12345.0193 5008.3966 231.2159 -113884.1649 1317.5470 2.5356 0.0000 35145.0002 -53406.8660 307.9186 -88551.8662 -53225.3608 309.0020 -12595.3282 -60.1827 454754.7544 7.9194 8.1078 SMD 723200 -9.47631 -10.2996 1.89284 0 0 -260.326 PRESSURE: 723200 -11703.5 -59.9139 163.432 -59.9139 -12337.9 488.15 162.897 489.187 -13491 GPRESSURE: 723200 765.972 -43.1412 222.881 -167.112 406.585 188.505 178.479 84.2876 -1418.36 PRESSAVG: 723200 735.932 -8.5041 163.093 -8.5041 585.498 102.74 160.812 107.982 -1254.5 GPRESSAVG: 723200 735.815 -4.02158 172.105 -18.3377 583.088 106.733 144.904 99.6682 -1253.34 ENERGY: 723200 6404.5202 12177.1586 4995.2650 250.1220 -113866.2272 1258.7210 0.8129 0.0000 35301.4343 -53478.1932 309.2892 -88779.6275 -53289.1046 308.2539 -12510.7852 -81.9355 455364.3537 22.3096 21.8527 SMD 723300 -9.71422 -10.061 2.01826 0 0 -269.11 PRESSURE: 723300 -12630.2 -357.582 151.282 -357.582 -12894.8 -67.6864 151.238 -69.5338 -13551.8 GPRESSURE: 723300 -177.221 -163.125 123.824 -266.405 -227.485 -75.4955 123.562 -141.457 -1722.71 PRESSAVG: 723300 676.238 -47.3608 60.268 -47.3608 464.778 43.3308 65.8818 39.8 -1054.46 GPRESSAVG: 723300 670.918 -36.4397 63.5631 -41.7331 457.462 45.7543 69.0277 42.0758 -1059.91 ENERGY: 723300 6472.7259 12224.1606 4962.3737 260.0069 -113405.3521 960.9104 1.2004 0.0000 34943.5897 -53580.3845 306.1540 -88523.9743 -53389.1775 307.8665 -13025.5988 -709.1390 456707.1397 28.8529 22.8238 SMD 723400 -9.33788 -9.98807 2.11726 0 0 -276.058 PRESSURE: 723400 -11890.7 108.756 64.1165 108.756 -11965 71.9095 57.6426 78.2719 -13209 GPRESSURE: 723400 355.032 105.129 -16.758 68.5076 511.703 46.0015 -11.0652 -18.0836 -1013.44 PRESSAVG: 723400 676.598 -30.1484 98.8433 -30.1484 413.077 32.0171 91.7753 35.6879 -1034.1 GPRESSAVG: 723400 683.843 -35.8343 97.8147 -36.4814 411.166 24.0138 89.2149 41.2369 -1041.15 ENERGY: 723400 6435.8319 12221.4051 5073.5645 262.4193 -113866.4731 1207.1357 0.6073 0.0000 35075.0412 -53590.4681 307.3057 -88665.5092 -53404.3640 307.0297 -12354.9011 -48.9025 456069.0229 18.5247 17.9515 SMD 723500 -9.19686 -10.0742 2.36378 0 0 -293.256 PRESSURE: 723500 -11362.7 125.974 13.4196 125.974 -11856.1 343.563 10.2756 354.977 -13327.9 GPRESSURE: 723500 702.979 -11.2561 180.926 -141.511 443.655 244.399 230.916 295.568 -1294.72 PRESSAVG: 723500 594.263 -21.1336 79.1469 -21.1336 453.005 74.3106 74.9231 84.0914 -1092 GPRESSAVG: 723500 597.802 -16.4916 78.0935 -22.7463 454.723 82.2121 82.1834 72.6102 -1092.63 ENERGY: 723500 6370.6621 12171.9937 5043.5287 246.6161 -113684.8980 1303.2602 0.7831 0.0000 34995.4052 -53552.6488 306.6080 -88548.0540 -53372.6074 307.7344 -12182.2117 -49.3635 456191.5326 -14.9116 -13.3695 SMD 723600 -9.28682 -10.2739 1.96837 0 0 -265.853 PRESSURE: 723600 -11771.3 345.699 -182.146 345.699 -11402.9 135.107 -183.253 142.629 -12832.2 GPRESSURE: 723600 687.837 236.649 -279.471 61.3196 787.629 -152.518 -221.767 -38.0269 -685.926 PRESSAVG: 723600 503.213 75.0404 -29.7654 75.0404 517.2 82.7679 -34.9986 92.7455 -1105.01 GPRESSAVG: 723600 505.121 61.4504 -22.3913 73.8766 521.31 71.2329 -33.3216 97.2038 -1105.29 ENERGY: 723600 6427.6292 12172.8900 5031.7791 234.2416 -113539.9165 1288.4202 0.4897 0.0000 34857.4040 -53527.0628 305.3989 -88384.4667 -53341.2960 306.8490 -12002.1488 263.1800 456197.6193 -28.2003 -26.2872 SMD 723700 -9.37764 -10.2927 2.15237 0 0 -278.706 PRESSURE: 723700 -12264.6 143.753 157.369 143.753 -11867.9 271.981 146.91 275.471 -13456.7 GPRESSURE: 723700 246.527 258.955 31.2499 359.937 450.707 166.017 -26.2508 -77.2239 -1332.98 PRESSAVG: 723700 524.368 145.231 -10.8668 145.231 512.811 7.99513 -16.7961 13.87 -1006.91 GPRESSAVG: 723700 522.565 149.856 -11.8433 155.91 511.811 4.89039 -24.4051 11.8413 -1003.99 ENERGY: 723700 6370.0362 12257.4086 4990.4637 244.4455 -113534.4804 1133.5083 1.0894 0.0000 35090.3600 -53447.1685 307.4399 -88537.5286 -53263.1034 307.8148 -12529.7297 -211.9142 455284.2511 10.0882 10.1291 SMD 723800 -9.64096 -10.2101 2.08495 0 0 -274.091 PRESSURE: 723800 -11758.5 16.0281 -222.942 16.0281 -11436.9 -115.403 -230.777 -119.619 -12649.1 GPRESSURE: 723800 516.427 5.43027 -135.474 213.878 707.73 -59.6276 71.1082 -219.656 -818.996 PRESSAVG: 723800 510.458 -2.11314 -41.3599 -2.11314 532.082 26.7721 -51.7075 25.7671 -989.846 GPRESSAVG: 723800 508.078 8.08702 -41.6199 -15.3441 535.646 33.5933 -39.0665 28.4439 -987.176 ENERGY: 723800 6377.6084 12127.5980 5023.7293 239.3336 -113749.8486 1358.6371 1.3761 0.0000 35183.5059 -53438.0604 308.2560 -88621.5662 -53254.6727 308.3773 -11948.1340 135.0538 455576.9042 17.5649 18.8492 SMD 723900 -8.90411 -9.91596 2.44157 0 0 -298.938 PRESSURE: 723900 -11794.9 -33.5068 209.998 -33.5068 -12063.4 -10.8815 200.465 -12.037 -13133.8 GPRESSURE: 723900 448.827 40.5804 16.762 26.9415 209.611 139.929 46.4915 -148.792 -1343.71 PRESSAVG: 723900 504.967 2.60151 72.9098 2.60151 593.506 -83.5645 63.5664 -85.6125 -1166.12 GPRESSAVG: 723900 499.613 -0.960034 66.3866 12.6354 594.149 -76.7333 64.1017 -82.459 -1171.83 ENERGY: 723900 6340.6783 12237.2148 4974.9865 235.0671 -113812.0221 1312.9661 1.2919 0.0000 35316.7033 -53393.1141 309.4230 -88709.8174 -53208.2104 308.3666 -12330.7273 -228.4255 456400.3482 -22.5492 -26.0222 SMD 724000 -9.25703 -10.0299 2.45462 0 0 -299.914 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 724000 WRITING COORDINATES TO RESTART FILE AT STEP 724000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 724000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 724000 -11799.3 -201.354 96.2627 -201.354 -11324.8 4.19678 89.0155 11.9727 -13384.3 GPRESSURE: 724000 549.722 -43.4498 166.164 -122.965 580.43 -80.2268 60.9376 -27.6244 -1490.91 PRESSAVG: 724000 660.854 21.3083 23.5764 21.3083 538.304 -1.6133 15.2794 1.19282 -1177.47 GPRESSAVG: 724000 661.818 17.0145 14.6922 16.547 536.534 -3.19061 21.9521 1.06065 -1171.37 TIMING: 724000 CPU: 16827.1, 0.0232464/step Wall: 16827.1, 0.0232464/step, 34.0689 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 724000 6434.5233 12126.0102 5035.4369 241.9809 -113600.9742 1370.5931 0.4558 0.0000 35097.6681 -53294.3059 307.5039 -88391.9740 -53109.8686 308.5483 -12169.4469 -120.2530 457117.0179 7.2300 8.9952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 724000 SMD 724100 -9.2105 -10.3822 2.42098 0 0 -297.647 PRESSURE: 724100 -11157.4 -130.033 120.844 -130.033 -11585.5 -100.005 125.104 -104.373 -13041.1 GPRESSURE: 724100 1073.21 190.82 150.555 -26.3252 457.505 -117.771 116.568 95.8856 -1156.64 PRESSAVG: 724100 640.781 -40.4006 32.7167 -40.4006 461.507 28.3065 29.1359 32.5776 -1072.04 GPRESSAVG: 724100 642.259 -38.7229 37.7974 -47.7467 466.325 26.5665 17.3153 49.8667 -1073.17 ENERGY: 724100 6278.7115 12172.9782 5066.6163 235.0248 -113589.0406 1351.3558 1.1751 0.0000 35144.7297 -53338.4493 307.9163 -88483.1789 -53154.2028 308.2221 -11928.0169 124.6918 456519.1616 10.0828 11.8036 SMD 724200 -9.63279 -10.2706 2.16968 0 0 -280.256 PRESSURE: 724200 -11981.6 -180.962 -25.0836 -180.962 -12056.6 427.862 -39.1468 430.951 -13555.1 GPRESSURE: 724200 381.978 -31.9774 -5.63606 93.4881 260.359 413.917 -101.507 112.027 -1327.59 PRESSAVG: 724200 637.451 -60.6282 27.0517 -60.6282 485.76 128.14 20.4667 129.215 -1176.57 GPRESSAVG: 724200 636.734 -65.6312 36.6367 -63.1798 486.537 117.651 20.2445 116.37 -1174.06 ENERGY: 724200 6319.1034 12048.0935 5055.3515 241.1720 -113402.9207 1218.1503 1.2606 0.0000 35151.7367 -53368.0527 307.9777 -88519.7895 -53172.7471 307.8831 -12531.1207 -228.4162 456962.0731 -17.7878 -16.9301 LDB: ============= START OF LOAD BALANCING ============== 16876.1 LDB: ============== END OF LOAD BALANCING =============== 16876.1 SMD 724300 -9.36044 -10.0847 2.27118 0 0 -287.378 PRESSURE: 724300 -11207 -190.435 567.986 -190.435 -11704.6 99.0557 543.083 106.211 -13223.8 GPRESSURE: 724300 1013.92 113.938 403.518 65.2293 789.559 145.638 184.581 115.643 -1002.42 PRESSAVG: 724300 667.062 19.9291 189.665 19.9291 641.349 41.367 172.096 45.956 -1258.69 GPRESSAVG: 724300 669.083 20.1333 177.449 28.0518 639.443 54.4907 173.202 40.1421 -1253.69 ENERGY: 724300 6317.7817 12212.6467 5039.0913 252.8736 -113821.4467 1530.3451 1.8373 0.0000 35270.2356 -53196.6355 309.0159 -88466.8710 -53015.4793 307.8261 -12045.1300 267.0183 456186.1450 16.5731 18.2799 LDB: ============= START OF LOAD BALANCING ============== 16878.5 LDB: TIME 16878.5 LOAD: AVG 1.53618 MAX 1.57645 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.255 LDB: TIME 16878.5 LOAD: AVG 1.53618 MAX 1.57645 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.255 LDB: ============== END OF LOAD BALANCING =============== 16878.5 SMD 724400 -9.37019 -10.4202 2.12975 0 0 -277.62 PRESSURE: 724400 -11762.5 178.146 450.014 178.146 -11662.1 9.24051 425.746 13.6573 -13776.9 GPRESSURE: 724400 589.878 131.717 261.875 109.238 621.984 -88.6302 164.331 33.3585 -1257.84 PRESSAVG: 724400 687.932 61.5632 142.615 61.5632 571.145 -26.8557 115.839 -21.312 -1236.14 GPRESSAVG: 724400 683.919 57.5409 151.8 61.3343 575.447 -30.5198 110.436 -12.4482 -1235.9 ENERGY: 724400 6411.4010 12048.1758 5036.4033 244.7915 -113447.6366 1224.6615 2.4186 0.0000 35293.2488 -53186.5361 309.2175 -88479.7849 -52997.5756 308.5376 -12400.4895 -15.3270 456067.1636 7.6473 7.8217 SMD 724500 -9.50991 -10.2792 1.74926 0 0 -251.254 PRESSURE: 724500 -11398 167.938 685.871 167.938 -11122.3 369.847 653.918 374.41 -13073.4 GPRESSURE: 724500 1136.01 104.619 609.791 49.5438 1149.42 198.554 410.777 193.195 -787.663 PRESSAVG: 724500 509.257 85.226 140.896 85.226 577.848 88.188 114.783 93.7889 -1146.9 GPRESSAVG: 724500 512.505 79.0774 128.697 80.1979 570.617 88.4295 121.709 81.4202 -1154.43 ENERGY: 724500 6425.3963 12170.9333 5009.8191 224.9309 -113534.8176 1283.1532 2.8456 0.0000 35226.2637 -53191.4755 308.6306 -88417.7392 -53005.0253 308.7159 -11864.5473 499.2544 455386.4045 -19.9307 -23.7683 SMD 724600 -9.38967 -10.2969 1.80705 0 0 -255.338 PRESSURE: 724600 -11616.2 -34.5071 230.554 -34.5071 -11981.7 -277.49 203.729 -274.226 -13252.1 GPRESSURE: 724600 897.662 28.7461 128.595 36.4506 486.362 -55.2773 155.663 -266.872 -1367.94 PRESSAVG: 724600 578.601 44.4207 212.012 44.4207 635.809 74.6632 183.031 79.3584 -1123.93 GPRESSAVG: 724600 574.963 49.5446 219.699 46.5408 638.611 69.9145 180.111 93.4316 -1126.2 ENERGY: 724600 6445.8353 12281.9937 5056.8979 238.2842 -113612.8956 1189.8578 1.8672 0.0000 35240.0766 -53158.0829 308.7516 -88398.1595 -52979.4942 308.9659 -12283.3218 5.3599 456943.0240 30.1609 29.1253 SMD 724700 -9.36733 -10.1844 2.03169 0 0 -271.016 PRESSURE: 724700 -11989.8 -390.932 382.701 -390.932 -11715.5 -109.993 361.951 -103.035 -13114.3 GPRESSURE: 724700 362.59 -369.454 160.455 -141.202 301.45 38.2511 228.269 -32.7112 -1368.19 PRESSAVG: 724700 557.966 -20.4601 159.621 -20.4601 690.299 61.6718 139.506 63.8122 -1213.39 GPRESSAVG: 724700 555.243 -9.90799 154.757 -17.87 687.862 73.756 135.311 63.0246 -1212.91 ENERGY: 724700 6344.7511 12480.4460 5111.5331 237.0647 -113624.2891 1401.7051 1.4460 0.0000 35000.5955 -53046.7475 306.6534 -88047.3430 -52858.7975 309.0878 -12273.2048 -234.7182 456739.9262 11.6266 10.0638 SMD 724800 -9.35338 -10.0925 2.04795 0 0 -272.215 PRESSURE: 724800 -11326.8 43.9493 56.3705 43.9493 -11642 -213.6 28.4271 -194.946 -13715.4 GPRESSURE: 724800 672.19 -40.3856 -34.7621 19.1056 635.932 -273.606 72.9346 -103.26 -1621 PRESSAVG: 724800 494.991 -30.2104 137.805 -30.2104 635.217 45.0435 112.771 57.7935 -1159.86 GPRESSAVG: 724800 498.609 -34.5017 149.906 -31.6664 627.754 35.625 111.614 51.5297 -1153.36 ENERGY: 724800 6365.1901 12301.3885 5013.2790 256.0608 -113290.9530 1139.7282 2.5305 0.0000 35153.0528 -53059.7230 307.9892 -88212.7758 -52876.8617 308.8104 -12228.0647 -104.2921 456341.0461 -9.8850 -8.9998 SMD 724900 -9.56396 -10.5214 1.99252 0 0 -268.434 PRESSURE: 724900 -11718.9 90.7214 220.73 90.7214 -11793.9 -113.817 192.559 -97.8629 -13463.5 GPRESSURE: 724900 397.379 72.0426 6.88995 44.0915 526.862 12.4098 95.0073 105.699 -1226.83 PRESSAVG: 724900 666.382 -7.10522 158.081 -7.10522 684.178 71.7909 129.707 87.5295 -1293.62 GPRESSAVG: 724900 666.106 -11.3046 153.82 -2.52156 693.342 64.4948 141.957 84.1206 -1296.5 ENERGY: 724900 6427.5818 12314.9794 5099.1604 247.4380 -113756.3570 1388.7501 2.6279 0.0000 35162.9255 -53112.8939 308.0757 -88275.8194 -52928.9575 309.1894 -12325.4068 -100.8633 456092.6718 18.9787 20.9814 SMD 725000 -9.46619 -10.0378 1.97835 0 0 -267.519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 725000 -11286.8 202.72 79.9064 202.72 -11331.1 -158.627 58.5114 -143.66 -13504.8 GPRESSURE: 725000 575.305 -35.1206 242.871 76.5259 550.844 -78.033 124.707 -91.9368 -1102.69 PRESSAVG: 725000 637.566 -99.1969 89.4184 -99.1969 523.692 -51.1628 64.3783 -34.7552 -1178.57 GPRESSAVG: 725000 636.561 -102.027 87.4233 -103.627 522.825 -42.6962 60.4817 -25.6346 -1180.69 TIMING: 725000 CPU: 16850.4, 0.0233619/step Wall: 16850.4, 0.023362/step, 34.2317 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 725000 6322.1991 12228.8621 5038.5467 240.4692 -113218.7983 1059.9189 2.1128 0.0000 35245.9633 -53080.7262 308.8032 -88326.6895 -52895.4336 309.1731 -12040.9171 7.8196 457032.9937 -5.7711 -7.1028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 725000 WRITING COORDINATES TO DCD FILE AT STEP 725000 WRITING COORDINATES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART VELOCITIES SMD 725100 -9.43245 -10.1993 1.83094 0 0 -257.346 PRESSURE: 725100 -11842.6 362.137 9.30615 362.137 -11486 196.791 -21.7522 205.677 -13035.9 GPRESSURE: 725100 281.927 162.693 95.3839 351.857 613.893 255.018 26.0803 122.108 -937.565 PRESSAVG: 725100 585.306 -38.3694 87.9447 -38.3694 605.017 44.9235 61.5018 58.2537 -1224.25 GPRESSAVG: 725100 586.699 -38.384 84.1776 -44.1132 603.496 42.5133 54.6866 54.1527 -1225.64 ENERGY: 725100 6371.5087 12340.7122 5073.2828 248.7151 -113498.4543 1178.3088 2.5082 0.0000 35306.4062 -52977.0125 309.3328 -88283.4186 -52780.7770 309.2162 -12121.5070 -13.9152 456982.7847 -11.3106 -11.8163 SMD 725200 -9.77242 -9.89024 1.77807 0 0 -253.742 PRESSURE: 725200 -11489 6.39977 243.051 6.39977 -11364.5 137.057 210.676 155.298 -13056.9 GPRESSURE: 725200 864.47 -73.7461 57.1334 -24.0599 839.66 135.375 91.6927 41.1088 -1093.05 PRESSAVG: 725200 571.903 -23.9168 33.9924 -23.9168 626.893 -9.33266 3.58332 5.18966 -1185.52 GPRESSAVG: 725200 581.512 -19.3706 31.6906 -15.3246 629.652 -5.86879 4.11657 -1.97079 -1181.3 ENERGY: 725200 6327.4847 12194.3431 5054.9974 236.0851 -113441.1337 1282.2284 2.7671 0.0000 35295.7741 -53047.4537 309.2396 -88343.2279 -52863.9524 309.9247 -11970.1046 203.6925 456295.2008 4.4259 9.9536 SMD 725300 -9.45437 -9.60624 2.09158 0 0 -275.594 PRESSURE: 725300 -11466.5 576.233 163.748 576.233 -11764.2 -219.523 133.29 -207.211 -12684.6 GPRESSURE: 725300 744.206 162.437 11.3821 312.024 591.259 -65.9727 279.985 -66.2615 -940.693 PRESSAVG: 725300 647.634 17.7168 126.712 17.7168 609.736 -38.9012 96.426 -22.2433 -1274.64 GPRESSAVG: 725300 645.305 16.8396 129.746 8.64346 602.499 -40.3872 98.7427 -17.4445 -1282.26 ENERGY: 725300 6338.8983 12239.4033 5095.3259 240.2049 -113498.1942 1244.2625 2.6990 0.0000 35342.8393 -52994.5610 309.6520 -88337.4003 -52804.9583 309.9324 -11971.7752 131.5906 456435.3690 -5.7557 -11.4842 SMD 725400 -8.98461 -9.86868 2.21507 0 0 -284.243 PRESSURE: 725400 -11188 245.154 119.121 245.154 -11927.8 -429.386 87.9316 -417.646 -13388.9 GPRESSURE: 725400 974.304 127.552 -38.0309 -30.6845 607.261 -323.053 57.8326 -244.283 -1019.58 PRESSAVG: 725400 573.747 130.889 97.4041 130.889 524.874 42.063 66.2008 54.2953 -1087.31 GPRESSAVG: 725400 558.287 130.067 105.313 129.925 534.172 41.0382 65.0382 56.8 -1080.89 ENERGY: 725400 6418.9908 12192.6275 5031.0018 242.7679 -113318.2726 1164.8774 3.0658 0.0000 35291.4269 -52973.5146 309.2015 -88264.9415 -52788.2338 309.9737 -12168.2179 187.3281 456138.0670 3.7712 3.8547 SMD 725500 -9.21187 -9.85152 2.13507 0 0 -278.755 PRESSURE: 725500 -11853.3 127.147 235.623 127.147 -11529 -208.514 197.922 -193.33 -13840.2 GPRESSURE: 725500 569.503 192.896 21.183 -115.925 700.924 -160.359 163.141 -137.361 -1662.14 PRESSAVG: 725500 559.811 93.2434 89.5722 93.2434 569.5 -43.2479 57.111 -30.8216 -1184.97 GPRESSAVG: 725500 570.447 96.8163 86.3915 96.7076 563.651 -50.797 68.4773 -22.8565 -1185.87 ENERGY: 725500 6329.8041 12280.9710 5087.0663 240.1959 -113641.8649 1427.2761 4.0048 0.0000 35319.7976 -52952.7491 309.4501 -88272.5467 -52767.0496 309.4570 -12407.4917 -130.5698 456026.2046 -18.5521 -17.2571 SMD 725600 -9.4172 -9.96899 2.29782 0 0 -290.132 PRESSURE: 725600 -11973.5 401.618 273.363 401.618 -11394.1 14.7616 246.985 26.0945 -13408.3 GPRESSURE: 725600 172.215 270.966 329.248 192.084 711.061 43.0532 269.241 80.6806 -1305.94 PRESSAVG: 725600 563.505 63.8309 143.235 63.8309 708.745 -17.2958 110.761 -3.89492 -1309.06 GPRESSAVG: 725600 564.75 59.1261 150.051 64.8306 705.051 -10.5961 102.511 -4.52279 -1314.6 ENERGY: 725600 6319.8667 12235.5250 5050.8015 266.9540 -113004.0626 1013.8774 2.3132 0.0000 35202.9242 -52911.8006 308.4261 -88114.7248 -52726.2854 309.1155 -12258.6461 -140.8873 457419.3202 -12.2705 -14.9324 SMD 725700 -9.4327 -9.70719 2.1123 0 0 -277.312 PRESSURE: 725700 -11924.9 338.141 -224.732 338.141 -11225.6 11.7012 -241.248 11.7373 -14146.9 GPRESSURE: 725700 401.108 133.566 -39.6337 359.814 699.905 109.091 -9.91526 190.313 -1800.77 PRESSAVG: 725700 565.449 152.8 129.213 152.8 610.24 35.1518 108.771 38.5235 -1188.65 GPRESSAVG: 725700 567.038 142.966 122.87 153.471 614.624 39.1102 118.187 35.6665 -1180.96 ENERGY: 725700 6397.7254 12292.8836 5011.2985 242.8367 -113347.0749 1286.5048 0.9584 0.0000 35167.1593 -52947.7081 308.1128 -88114.8674 -52763.1907 308.5454 -12432.4529 -233.2516 457365.7913 -4.3193 0.2354 SMD 725800 -9.51358 -9.87277 1.96024 0 0 -266.816 PRESSURE: 725800 -11583.9 196.95 536.809 196.95 -11140.1 -294.492 517.236 -286.857 -13583.1 GPRESSURE: 725800 849.613 275.197 409.477 195.742 767.544 -25.4426 214.393 -144.527 -1266.35 PRESSAVG: 725800 615.248 -13.9571 3.84062 -13.9571 709.902 81.4777 -14.1359 84.9629 -1394.72 GPRESSAVG: 725800 612.911 0.49897 0.898949 -13.6104 705.374 79.3427 -22.0188 88.8187 -1395.42 ENERGY: 725800 6382.7106 12401.7152 4996.3317 243.0453 -113733.9961 1422.4040 1.4110 0.0000 35366.2893 -52920.0891 309.8574 -88286.3784 -52732.4438 309.6347 -12102.3774 116.9351 455293.0748 -23.1910 -25.7099 SMD 725900 -9.48739 -10.3221 2.0226 0 0 -271.218 PRESSURE: 725900 -11656.3 36.2422 189.612 36.2422 -11141.3 -71.3111 181.451 -61.6745 -13894.7 GPRESSURE: 725900 512.824 5.71505 46.3801 139.893 770.424 -23.7186 25.8821 264.931 -1365.11 PRESSAVG: 725900 601.42 -7.33502 0.271682 -7.33502 788.585 -40.2166 -15.9434 -31.053 -1353.56 GPRESSAVG: 725900 600.094 -9.4072 12.4546 3.04036 778.637 -41.1346 -20.6298 -37.9448 -1351.05 ENERGY: 725900 6357.4967 12169.6543 5062.2672 246.8708 -113025.6789 1168.4339 1.3481 0.0000 35095.0081 -52924.5998 307.4806 -88019.6078 -52732.4986 309.9503 -12230.7487 -27.2868 456967.6465 12.1486 9.2285 SMD 726000 -9.17683 -9.86641 2.33498 0 0 -292.992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 726000 -11463.4 -184.292 5.55789 -184.292 -11490.7 -251.657 -10.9147 -234.73 -13077.7 GPRESSURE: 726000 896.157 40.1136 -47.0603 23.2444 399.731 -82.4568 60.4581 -39.0215 -1019.76 PRESSAVG: 726000 519.774 -32.6594 155.597 -32.6594 597.253 49.5434 143.058 62.238 -1185.58 GPRESSAVG: 726000 521.296 -34.9176 154.899 -41.088 613.271 48.7815 148.929 65.5905 -1193.93 TIMING: 726000 CPU: 16873.8, 0.0233593/step Wall: 16873.8, 0.0233593/step, 34.2214 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 726000 6297.9485 12242.4741 5004.3193 261.7531 -113520.7187 1283.8927 1.3635 0.0000 35381.0181 -53047.9495 309.9865 -88428.9675 -52860.3945 309.0395 -12010.6058 92.0416 455572.0023 -22.8502 -19.7880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 726000 WRITING COORDINATES TO DCD FILE AT STEP 726000 WRITING COORDINATES TO RESTART FILE AT STEP 726000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 726000 FINISHED WRITING RESTART VELOCITIES SMD 726100 -9.22999 -10.232 2.15517 0 0 -280.568 PRESSURE: 726100 -11970.8 32.942 -172.144 32.942 -11456.9 244.054 -188.927 254.681 -13689 GPRESSURE: 726100 196.631 207.87 -123.656 250.299 378.964 50.107 -174.794 50.4364 -1606.39 PRESSAVG: 726100 657.657 -82.7426 12.0785 -82.7426 547.123 13.0895 -2.8458 26.2746 -1197.92 GPRESSAVG: 726100 656.691 -77.0963 6.62359 -90.3867 543.072 7.3629 -0.927956 21.4687 -1192.7 ENERGY: 726100 6335.5438 12268.0486 5004.9386 262.3390 -113266.8158 1194.1940 1.8730 0.0000 35105.8788 -53094.0000 307.5759 -88199.8788 -52910.7924 309.7401 -12372.2070 -343.5970 456298.8540 2.2855 2.3539 SMD 726200 -9.73324 -10.082 1.84489 0 0 -259.079 PRESSURE: 726200 -11952.5 -435.533 -42.7968 -435.533 -11642.1 174.234 -65.896 193.489 -13634.5 GPRESSURE: 726200 684.606 -226.751 33.6761 -197.385 436.912 143.489 -84.8007 127.965 -1316.14 PRESSAVG: 726200 731.874 -92.2894 -17.8922 -92.2894 704.139 14.4381 -39.6859 28.6931 -1343.86 GPRESSAVG: 726200 734.221 -90.4578 -21.463 -79.7605 702.718 17.0149 -41.0395 30.7548 -1343.16 ENERGY: 726200 6392.7368 12182.0389 4977.9218 231.9421 -113741.4663 1425.6271 2.8771 0.0000 35500.6652 -53027.6573 311.0347 -88528.3225 -52840.4899 309.6829 -12409.6794 -64.8725 456120.4017 30.7167 31.2581 SMD 726300 -9.52918 -10.2686 2.12957 0 0 -278.928 PRESSURE: 726300 -11692.6 -132.88 173.982 -132.88 -11430.3 553.924 151.555 573.897 -13038.2 GPRESSURE: 726300 580.101 -26.5806 257.74 31.5679 590.296 422.657 205.018 402.874 -913.543 PRESSAVG: 726300 507.082 -60.9399 12.22 -60.9399 672.652 161.436 -9.50495 184.138 -1205.17 GPRESSAVG: 726300 507.378 -66.0655 12.1868 -62.3079 669.921 171.687 -13.2245 185.505 -1203.81 ENERGY: 726300 6459.3953 12078.0235 5003.9617 246.3982 -113375.6407 1209.2464 2.6702 0.0000 35324.8393 -53051.1061 309.4943 -88375.9454 -52867.3341 309.8113 -12053.6923 85.6179 456586.9959 -8.4800 -8.8379 SMD 726400 -9.46941 -10.295 2.25326 0 0 -287.591 PRESSURE: 726400 -11582.2 -85.248 -177.754 -85.248 -11651.8 -111.586 -204.71 -92.8601 -12786 GPRESSURE: 726400 627.852 117.099 -127.24 93.5275 494.042 194.786 72.0196 -88.2904 -931.768 PRESSAVG: 726400 548.702 -4.73003 141.875 -4.73002 592.31 112.032 121.518 127.752 -1070.1 GPRESSAVG: 726400 550.593 -7.54098 142.97 -5.45743 595.798 106.441 110.277 126.218 -1071.15 ENERGY: 726400 6339.6488 12216.3963 5062.6570 260.4517 -113612.8095 1437.9347 2.6692 0.0000 35250.8297 -53042.2221 308.8458 -88293.0518 -52853.7470 308.9515 -12006.6741 63.3754 456587.0250 23.6380 25.0795 SMD 726500 -9.38242 -10.3024 1.99563 0 0 -269.761 PRESSURE: 726500 -11861.6 -437.317 -13.3708 -437.317 -12171.6 -210.848 -38.5907 -201.076 -12421.2 GPRESSURE: 726500 551.576 -189.375 145.139 -181.195 306.51 -121.269 57.5406 -59.0019 -539.38 PRESSAVG: 726500 521.34 -54.3168 1.16766 -54.3168 507.823 33.5629 -22.4274 45.5217 -1041.46 GPRESSAVG: 726500 526.209 -41.1881 2.87522 -55.793 518.213 41.0531 -22.3635 50.3577 -1042.59 ENERGY: 726500 6280.2490 12247.8984 5019.5475 249.2857 -113768.9930 1566.3524 2.1388 0.0000 35303.5768 -53099.9445 309.3080 -88403.5213 -52912.5578 309.0811 -12151.4445 106.2352 456940.8039 -4.0979 0.6092 SMD 726600 -9.24627 -10.1204 2.22048 0 0 -285.453 PRESSURE: 726600 -12151.5 -359.365 262.986 -359.365 -12253.4 -206.756 231.129 -181.917 -13218.9 GPRESSURE: 726600 398.413 -191.772 178.54 -268.243 86.91 28.1587 97.4363 -29.1959 -963.585 PRESSAVG: 726600 473.864 -64.5587 43.9152 -64.5587 520.175 110.129 13.6974 129.578 -1111.54 GPRESSAVG: 726600 465.118 -60.0579 39.3523 -80.4773 516.484 113.374 24.8278 128.894 -1106.47 ENERGY: 726600 6441.6090 12265.1516 5008.6567 244.7112 -113474.5456 1322.3388 3.9862 0.0000 35112.7378 -53075.3542 307.6360 -88188.0920 -52893.8376 308.5396 -12541.2798 -159.4206 456927.1131 -39.1677 -41.6229 SMD 726700 -9.30537 -10.1365 2.17176 0 0 -282.137 PRESSURE: 726700 -12416.8 134.329 129.765 134.329 -11621.5 292.635 103.485 314.29 -13702.4 GPRESSURE: 726700 -155.205 104.451 23.7374 214.718 746.627 110.338 28.3257 176.873 -1694.59 PRESSAVG: 726700 562.866 -32.5289 113.297 -32.5289 634.926 26.8392 84.1727 50.5253 -1189.65 GPRESSAVG: 726700 559.143 -44.3373 118.389 -25.0732 626.308 17.0323 71.9664 42.7917 -1191.83 ENERGY: 726700 6418.1562 12411.3178 5029.1140 244.8829 -113651.7927 1383.3641 3.3138 0.0000 35065.2938 -53096.3502 307.2203 -88161.6440 -52915.9034 310.0184 -12580.2319 -367.7214 456349.3475 2.7128 -2.1253 SMD 726800 -9.74606 -10.1878 1.71775 0 0 -250.663 PRESSURE: 726800 -11087.1 -47.9135 22.6763 -47.9135 -11502.5 160.242 7.81703 180.234 -12595.1 GPRESSURE: 726800 978.039 83.8324 -29.3002 55.2161 890.547 182.205 19.6563 198.246 -553.466 PRESSAVG: 726800 676.267 -42.7806 90.8574 -42.7806 609.814 89.6636 68.3409 112.554 -1395.17 GPRESSAVG: 726800 682.099 -39.5931 95.4367 -34.6016 614.705 93.0754 75.1996 119.874 -1397.26 ENERGY: 726800 6220.3683 12292.0856 4994.9807 240.8946 -113834.4880 1460.6390 1.5488 0.0000 35534.6627 -53089.3084 311.3326 -88623.9710 -52899.0836 309.2785 -11728.2319 438.3733 455580.7679 -36.3622 -33.4841 SMD 726900 -9.64946 -10.2319 1.8971 0 0 -263.194 PRESSURE: 726900 -11781.3 75.3039 -235.398 75.3039 -12149.1 103.427 -247.481 112.788 -13371.5 GPRESSURE: 726900 437.155 -193.329 -4.44675 120.285 280.883 8.50482 -189.101 46.3756 -1285.13 PRESSAVG: 726900 774.914 -21.9526 51.1589 -21.9526 428.002 68.5473 38.445 81.4396 -1193.68 GPRESSAVG: 726900 764.531 -38.0935 48.9993 -16.1654 433.994 66.5047 40.4866 78.5051 -1188.23 ENERGY: 726900 6340.6107 12166.6406 4976.9404 260.2837 -113673.5559 1341.2547 1.1765 0.0000 35476.5692 -53110.0802 310.8236 -88586.6494 -52921.8119 309.3063 -12433.9693 -189.0314 455995.9712 3.0779 3.4305 SMD 727000 -9.21998 -9.91475 1.87998 0 0 -262.074 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 727000 -11472.6 -167.02 151.734 -167.02 -11991.7 515.942 144.803 521.017 -13578.6 GPRESSURE: 727000 779.095 -264.942 10.3459 -58.7455 158.688 366.562 37.6348 231.134 -1534.11 PRESSAVG: 727000 621.921 -40.2393 135.044 -40.2393 552.354 158.158 126.38 162.705 -1146.33 GPRESSAVG: 727000 631.861 -33.5785 132.352 -43.621 543.418 150.998 124.351 165.204 -1155.27 TIMING: 727000 CPU: 16896.9, 0.0231392/step Wall: 16896.9, 0.0231392/step, 33.8925 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 727000 6448.8360 12247.1496 5043.0277 252.6124 -113252.8973 1137.5596 0.9347 0.0000 35123.8951 -52998.8822 307.7337 -88122.7773 -52821.1717 309.2446 -12347.6103 -198.7756 457121.2885 9.3155 6.6692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 727000 WRITING COORDINATES TO DCD FILE AT STEP 727000 WRITING COORDINATES TO RESTART FILE AT STEP 727000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 727000 FINISHED WRITING RESTART VELOCITIES SMD 727100 -9.62911 -10.1802 2.31005 0 0 -292.023 PRESSURE: 727100 -11488.4 -400.676 364.132 -400.676 -11867.1 105.513 355.967 108.105 -12748.7 GPRESSURE: 727100 595.228 -215.621 236.075 2.16967 599.245 52.8635 263.952 -78.4882 -916.84 PRESSAVG: 727100 649.173 -3.95776 42.9395 -3.95776 408.166 176.957 31.666 184.2 -1137.12 GPRESSAVG: 727100 649.653 10.7222 41.4136 -7.15076 421.305 177.303 31.0845 176.964 -1131.58 ENERGY: 727100 6340.5540 12167.2348 5058.8674 243.2085 -113287.2413 1232.6115 0.6357 0.0000 35198.5568 -53045.5725 308.3879 -88244.1293 -52861.3423 309.0221 -12034.7408 92.5447 456012.9474 -26.5946 -20.2057 SMD 727200 -9.53744 -9.9477 2.00897 0 0 -271.174 PRESSURE: 727200 -11420 -351.393 76.0097 -351.393 -12017.8 254.089 74.2147 261.697 -13540.7 GPRESSURE: 727200 664.772 -284.107 92.3717 -165.049 454.752 64.6909 52.1671 220.38 -1275.43 PRESSAVG: 727200 631.592 -7.10376 66.1569 -7.10376 538.859 74.8272 60.5541 77.3504 -1145.24 GPRESSAVG: 727200 628.42 -8.03607 62.1221 -5.94583 532.147 78.0198 69.1452 87.9195 -1139.6 ENERGY: 727200 6314.0354 12193.2674 5018.6340 250.6525 -113100.9530 1056.7140 0.6764 0.0000 35131.3850 -53135.5883 307.7993 -88266.9733 -52944.9552 308.8066 -12326.1708 -51.9674 455319.5322 8.4050 6.9902 SMD 727300 -9.6314 -10.1625 2.36399 0 0 -295.911 PRESSURE: 727300 -11776.7 -257.031 183.074 -257.031 -11895.9 214.359 177.179 228.656 -13406.6 GPRESSURE: 727300 629.195 -224.53 176.342 -186.034 532.665 304.744 158.465 60.5619 -1179.59 PRESSAVG: 727300 710.599 4.28287 -13.1818 4.28287 585.074 17.2687 -18.3901 27.9401 -1258.84 GPRESSAVG: 727300 700.177 -13.36 -4.76433 4.43457 582.634 17.8991 -16.9137 34.1169 -1260.75 ENERGY: 727300 6393.2407 12235.2298 5016.2700 244.1659 -113129.2989 1129.9760 1.2328 0.0000 35034.8535 -53074.3302 306.9536 -88109.1837 -52885.7171 308.8539 -12359.7327 -5.9097 454920.9070 12.2790 7.3540 SMD 727400 -9.61011 -9.88476 2.00902 0 0 -271.317 PRESSURE: 727400 -11932.2 74.7734 -232.436 74.7734 -11810.7 -56.0659 -236.349 -41.4322 -13345.4 GPRESSURE: 727400 471.083 -33.9749 -72.7358 132.443 276.49 -103.351 -174.59 44.1332 -1111.91 PRESSAVG: 727400 636.78 17.9632 88.2382 17.9632 609.287 56.0783 86.3631 71.9354 -1204.66 GPRESSAVG: 727400 646.722 8.83869 84.2759 18.7916 604.236 65.6529 82.0195 62.2603 -1213.57 ENERGY: 727400 6455.2488 12325.2521 5014.0143 261.2000 -113066.3092 977.6881 1.3863 0.0000 35086.4829 -52945.0367 307.4059 -88031.5196 -52769.5891 309.1402 -12362.7595 -121.4470 456141.0342 13.8041 12.4631 SMD 727500 -9.44299 -10.2054 2.39055 0 0 -297.895 PRESSURE: 727500 -11655.7 35.0968 252.769 35.0968 -11905.5 -177.289 253.202 -163.665 -13429.6 GPRESSURE: 727500 725.929 -34.3693 210.796 135.171 306.539 63.0115 191.784 14.2915 -1438.01 PRESSAVG: 727500 538.873 30.0317 104.658 30.0317 618.64 13.6848 106.22 26.646 -1122.74 GPRESSAVG: 727500 541.933 57.3231 101.365 20.4631 613.703 6.32153 109.121 25.0157 -1116.01 ENERGY: 727500 6445.6190 12239.3740 5027.0834 261.5274 -113370.2594 1198.1993 1.4301 0.0000 35220.5025 -52976.5237 308.5801 -88197.0262 -52800.4654 308.9234 -12330.2740 -135.1799 456211.6684 11.5918 13.2100 SMD 727600 -9.92838 -10.0966 2.09762 0 0 -277.612 PRESSURE: 727600 -11046.4 108.963 165.96 108.963 -11353.8 172.522 168.36 180.112 -13082.8 GPRESSURE: 727600 951.281 -36.7731 41.0575 -98.4123 1043.36 334.069 -69.6099 245.76 -809.776 PRESSAVG: 727600 501.992 -33.1705 40.9093 -33.1705 550.064 76.6156 39.3103 88.7721 -1108.05 GPRESSAVG: 727600 498.037 -39.1545 46.6344 -33.7149 554.289 68.6233 34.0269 97.3493 -1107.79 ENERGY: 727600 6224.5404 12341.3588 5061.2618 274.5116 -113392.0491 1259.3604 0.8463 0.0000 35141.5714 -53088.5983 307.8886 -88230.1698 -52909.1195 308.7916 -11827.6682 394.9562 455375.2532 -18.6659 -18.4879 SMD 727700 -9.49387 -10.2486 2.17865 0 0 -283.311 PRESSURE: 727700 -12066.1 147.183 450.278 147.183 -11139.7 -350.037 462.892 -344.148 -13980.6 GPRESSURE: 727700 326.972 -82.4088 500.018 90.6204 620.398 -61.6757 263.303 -37.7689 -1905.8 PRESSAVG: 727700 492.161 -84.4387 -19.7616 -84.4387 610.141 -143.357 -16.953 -136.9 -1143.79 GPRESSAVG: 727700 493.896 -86.2327 -18.9782 -80.3874 608.698 -132.6 -20.4101 -145.165 -1145.06 ENERGY: 727700 6310.5682 12298.7804 4988.6681 261.6302 -113297.6853 968.2431 1.4601 0.0000 35434.1209 -53034.2143 310.4517 -88468.3352 -52847.3215 309.7354 -12395.4491 -319.4770 456375.4692 -13.8292 -14.1568 SMD 727800 -9.6345 -9.94574 2.60647 0 0 -313.105 PRESSURE: 727800 -11473.8 267.24 313.518 267.24 -11504.5 -198.279 333.41 -206.75 -12692.1 GPRESSURE: 727800 833.074 207.003 249.125 81.2822 613.705 21.9339 126.738 8.6527 -755.878 PRESSAVG: 727800 520.564 -28.1882 170.728 -28.1882 650.232 -113.497 186.943 -111.733 -1133.59 GPRESSAVG: 727800 517.184 -16.6883 168.58 -27.7912 653.195 -126.568 186.373 -108.836 -1137.45 ENERGY: 727800 6405.9725 12249.3119 5000.9212 237.3521 -113411.0741 1179.7140 1.1686 0.0000 35279.4574 -53057.1763 309.0967 -88336.6338 -52871.6438 309.0402 -11890.1432 230.3001 456027.4516 12.4024 10.9747 SMD 727900 -9.92313 -9.88607 2.04972 0 0 -274.492 PRESSURE: 727900 -11814.1 101.932 146.509 101.932 -11086.3 -219.331 160.868 -230.857 -13045.7 GPRESSURE: 727900 317.626 -117.764 126.477 66.8166 849.854 -102.522 16.3846 -245.25 -1258.9 PRESSAVG: 727900 484.46 -12.18 117.727 -12.18 532.171 -106.544 135.864 -116.644 -1100.64 GPRESSAVG: 727900 487.005 -24.9219 113.419 5.59767 532.809 -98.4084 145.67 -124.426 -1102.33 ENERGY: 727900 6320.6720 12316.6589 5016.5795 249.1446 -113450.9446 1267.4031 1.2383 0.0000 35277.2211 -53002.0271 309.0771 -88279.2482 -52816.9319 309.7997 -11982.0562 -30.4719 455685.6721 -28.0022 -27.5047 SMD 728000 -9.26427 -10.3136 2.09022 0 0 -277.375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 728000 -11205 47.4248 225.529 47.4248 -11244.7 -260.101 245.111 -287.199 -12998.4 GPRESSURE: 728000 761.482 -89.8917 122.234 -14.8937 754.591 -233.27 172.785 -349.353 -1158.8 PRESSAVG: 728000 478.113 7.77768 118.176 7.77768 704.654 -112.885 133.425 -128.89 -1165.75 GPRESSAVG: 728000 485.319 21.9592 118.958 -11.5117 708.927 -119.804 131.643 -126.6 -1170.47 TIMING: 728000 CPU: 16920.1, 0.0232131/step Wall: 16920.1, 0.0232131/step, 33.9943 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 728000 6249.6005 12269.9693 5033.1586 252.1475 -113357.9254 1330.6798 1.1053 0.0000 35225.8119 -52995.4526 308.6267 -88221.2644 -52814.3630 309.0942 -11816.0267 119.0919 456862.3129 5.6710 7.9250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 728000 WRITING COORDINATES TO DCD FILE AT STEP 728000 WRITING COORDINATES TO RESTART FILE AT STEP 728000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 728000 FINISHED WRITING RESTART VELOCITIES SMD 728100 -9.77651 -10.0986 1.6531 0 0 -247.074 PRESSURE: 728100 -11405.5 1.80242 338.698 1.80242 -11759.1 -358.068 341.404 -375.387 -12819.9 GPRESSURE: 728100 760.601 140.365 297.675 104.527 583.257 -266.926 202.947 -336.373 -730.649 PRESSAVG: 728100 474.647 55.7665 4.71912 55.7665 599.432 -0.489543 11.4191 -17.0579 -969.567 GPRESSAVG: 728100 468.693 48.3811 0.728077 55.9622 602.391 4.18021 6.66211 -7.34156 -962.72 ENERGY: 728100 6345.0505 12289.3671 5041.2760 257.0721 -113478.4385 1235.7404 1.2295 0.0000 35251.3627 -53057.3402 308.8505 -88308.7029 -52878.7036 308.9892 -11994.8305 204.4027 455936.8454 34.8375 36.1217 SMD 728200 -9.87874 -10.0177 2.33499 0 0 -294.521 PRESSURE: 728200 -11724.7 -175.505 -152.348 -175.505 -12115.7 -33.646 -157.431 -41.1283 -13783.4 GPRESSURE: 728200 353.145 46.2155 123.121 -64.5402 247.951 -78.5962 -12.7139 92.0282 -1520.34 PRESSAVG: 728200 496.749 27.0719 48.2216 27.0719 624.934 -142.37 47.3092 -153.973 -1127.51 GPRESSAVG: 728200 501.301 21.4512 60.7405 32.6505 621.166 -132.728 53.0581 -158.105 -1126.46 ENERGY: 728200 6296.6854 12259.1233 5052.6344 254.9022 -113177.1631 889.6391 0.8019 0.0000 35229.6042 -53193.7725 308.6599 -88423.3767 -53006.1776 308.8014 -12541.2583 -306.4140 455994.3299 -1.9422 -1.3298 LDB: ============= START OF LOAD BALANCING ============== 16969.2 LDB: ============== END OF LOAD BALANCING =============== 16969.2 SMD 728300 -9.31315 -10.147 2.72098 0 0 -321.409 PRESSURE: 728300 -11875.1 -330.953 371.573 -330.953 -11523.9 297.675 368.876 286.61 -13143.3 GPRESSURE: 728300 396.943 -71.9275 180.769 83.8096 819.674 199.61 178.551 338.884 -1028.11 PRESSAVG: 728300 416.589 -55.3306 84.9165 -55.3306 684.269 -49.5849 77.3163 -57.3813 -1056.94 GPRESSAVG: 728300 403.099 -46.3573 81.2716 -50.6398 679.534 -59.541 77.0526 -62.9389 -1051.4 ENERGY: 728300 6359.3542 12330.3799 5034.7540 251.3538 -113627.8434 1228.4450 0.6597 0.0000 35229.5712 -53193.3257 308.6596 -88422.8969 -53012.8198 309.4384 -12180.7585 62.8370 454607.2028 14.6396 10.4098 LDB: ============= START OF LOAD BALANCING ============== 16971.5 LDB: TIME 16971.5 LOAD: AVG 1.54358 MAX 1.58482 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26074 LDB: TIME 16971.5 LOAD: AVG 1.54358 MAX 1.58482 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26074 LDB: ============== END OF LOAD BALANCING =============== 16971.5 SMD 728400 -9.96548 -9.74625 1.90441 0 0 -264.743 PRESSURE: 728400 -12110 -93.0129 145.161 -93.0129 -11671.7 -596.75 144.052 -590.969 -13091.2 GPRESSURE: 728400 327.192 74.5329 228.485 160.177 554.825 -234.523 154.971 -171.078 -1169.65 PRESSAVG: 728400 436.899 -33.5007 20.2968 -33.5007 718.424 -195.978 13.9647 -197.099 -1104.01 GPRESSAVG: 728400 444.111 -40.1666 8.75359 -37.627 723.382 -187.184 5.28677 -190.886 -1111.12 ENERGY: 728400 6352.4273 12326.1867 5019.3271 231.4625 -113224.4994 1106.9541 0.1285 0.0000 35039.6703 -53148.3429 306.9958 -88188.0133 -52960.2182 308.6009 -12290.9788 -95.8766 455937.7319 17.1039 18.7922 SMD 728500 -9.82158 -9.69576 2.28106 0 0 -290.982 PRESSURE: 728500 -11187.1 -297.241 40.6025 -297.241 -11380.7 -505.526 34.9309 -501.71 -13138.9 GPRESSURE: 728500 1079.47 -146.916 213.276 -42.8959 1063.34 -241.967 144.721 -175.935 -1062.6 PRESSAVG: 728500 522.125 -81.1523 -36.2594 -81.1523 596.253 -204.316 -40.295 -198.827 -1149.23 GPRESSAVG: 728500 529.076 -86.5795 -25.9476 -82.0914 592.19 -213.065 -38.8518 -203.224 -1151.5 ENERGY: 728500 6319.9617 12226.4097 5021.2549 250.0905 -113485.3463 1456.9592 0.1944 0.0000 35075.2728 -53135.2031 307.3077 -88210.4759 -52952.2309 308.2967 -11902.2329 360.0689 455821.9222 -10.2832 -10.0776 SMD 728600 -9.09441 -9.75557 2.14876 0 0 -281.859 PRESSURE: 728600 -12105.5 105.676 -120.029 105.676 -12125.2 -580.252 -126.479 -589.593 -13508.5 GPRESSURE: 728600 242.275 178.78 -84.4596 74.2359 278.936 -603.769 82.8428 -431.714 -1394.23 PRESSAVG: 728600 538.314 -48.5484 -81.801 -48.5484 638.033 -203.335 -89.2794 -206.752 -1185.19 GPRESSAVG: 728600 530.59 -52.3077 -81.9223 -50.4223 633.635 -202.938 -71.8965 -203.282 -1183.15 ENERGY: 728600 6282.7133 12231.6642 5020.0972 264.8318 -113476.9641 1125.9573 0.7274 0.0000 35420.7742 -53130.1985 310.3348 -88550.9728 -52949.7203 309.2624 -12579.7361 -291.0078 455910.6497 -2.9474 -6.3097 SMD 728700 -9.53377 -10.0454 1.99855 0 0 -271.493 PRESSURE: 728700 -11691.2 63.0856 148.121 63.0856 -11964.6 -403.633 145.322 -414.026 -13446.2 GPRESSURE: 728700 706.871 150.896 -4.80482 187.822 514.122 -162.091 163.852 -346.044 -1378.46 PRESSAVG: 728700 491.247 -14.4044 84.6648 -14.4044 609.414 -211.637 78.7248 -222.838 -1067.42 GPRESSAVG: 728700 487.711 -13.1022 78.8153 -13.6814 607.663 -205.41 61.9955 -229.133 -1060.21 ENERGY: 728700 6292.7960 12142.0671 5025.7090 249.2455 -113291.3748 1104.6946 0.6954 0.0000 35297.0428 -53179.1243 309.2507 -88476.1671 -52989.9167 309.1796 -12367.3359 -52.4878 455351.7573 11.0795 11.7202 SMD 728800 -9.78053 -10.1708 2.11479 0 0 -279.639 PRESSURE: 728800 -11471.6 283.93 -133.583 283.93 -11099.3 -112.976 -145.294 -113.196 -12366.8 GPRESSURE: 728800 736.072 148.808 -36.5953 -142.44 927.409 -92.1092 23.2672 -44.3216 -686.991 PRESSAVG: 728800 587.35 13.8126 18.8874 13.8126 516.67 -135.824 8.54877 -140.287 -1131.23 GPRESSAVG: 728800 590.214 17.9809 20.3966 5.48473 517.153 -141.419 9.54009 -131.324 -1135.95 ENERGY: 728800 6311.6459 12284.7451 5048.1617 247.1860 -113415.9557 1197.3029 1.0454 0.0000 35150.4439 -53175.4247 307.9663 -88325.8686 -52988.6884 308.7136 -11645.8891 325.4964 455230.7767 -9.0685 -9.5279 SMD 728900 -9.65472 -10.0099 1.87427 0 0 -262.996 PRESSURE: 728900 -11819.2 -142.802 -173.429 -142.802 -11714.4 -215.199 -177.431 -220.498 -13222.5 GPRESSURE: 728900 391.207 -345.748 -129.514 -406.899 392.097 -238.355 74.4559 -217.288 -1132.93 PRESSAVG: 728900 499.953 -35.5056 4.29484 -35.5056 574.937 -150.753 -4.67136 -151.698 -1113.87 GPRESSAVG: 728900 509.871 -43.0789 7.69026 -31.0071 575.236 -153.545 -3.87871 -157.855 -1117.61 ENERGY: 728900 6393.8470 12194.1003 5017.1120 249.3149 -113568.8442 1233.8214 1.3360 0.0000 35361.5503 -53117.7623 309.8159 -88479.3126 -52930.2686 308.9010 -12252.0493 -116.5409 454593.6491 -12.9921 -10.8336 SMD 729000 -9.56024 -9.83403 1.97582 0 0 -270.122 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 729000 WRITING COORDINATES TO RESTART FILE AT STEP 729000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 729000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 729000 -11573.5 83.4292 -256.76 83.4292 -11919.8 -23.9131 -262.932 -35.0452 -13504.6 GPRESSURE: 729000 613.261 -130.33 76.9239 -102.118 628.402 -52.1663 -81.5169 -52.6787 -1355.64 PRESSAVG: 729000 613.619 -42.1334 50.8862 -42.1334 649.419 -106.687 45.8164 -115.442 -1242.14 GPRESSAVG: 729000 606.226 -31.9055 48.0539 -42.0514 656.012 -105.351 46.6681 -113.67 -1228.42 TIMING: 729000 CPU: 16943.5, 0.0233279/step Wall: 16943.5, 0.0233279/step, 34.156 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 729000 6339.0716 12250.5361 4980.0314 246.4303 -113299.9986 978.2530 0.7060 0.0000 35396.0816 -53108.8887 310.1185 -88504.9703 -52927.3220 309.7391 -12332.6165 -37.9924 454457.5972 6.9664 11.2739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 729000 SMD 729100 -9.43973 -9.66719 1.81221 0 0 -258.824 PRESSURE: 729100 -11762.1 195.223 -446.006 195.223 -11090.5 2.02742 -442.513 -4.44553 -12946.6 GPRESSURE: 729100 782.5 70.5547 -204.916 -52.2038 1005.6 -170.524 -205.093 -128.509 -1026.17 PRESSAVG: 729100 537.33 20.3346 -83.6698 20.3346 711.356 -64.984 -85.3479 -73.7086 -1240.12 GPRESSAVG: 729100 532.337 16.0182 -82.0347 19.8902 708.943 -61.3715 -83.0259 -78.4213 -1238.99 ENERGY: 729100 6375.1707 12268.6700 5005.0359 230.6913 -113649.1111 1310.8453 0.7495 0.0000 35328.1766 -53129.7719 309.5235 -88457.9484 -52941.3751 310.7565 -11933.0622 253.9781 452672.4480 2.8538 0.7632 SMD 729200 -9.62985 -9.90899 1.62718 0 0 -246.037 PRESSURE: 729200 -11960.5 470.865 253.881 470.865 -11908.3 93.2431 262.674 97.7702 -13539.1 GPRESSURE: 729200 476.537 292.917 143.876 99.5897 687.636 -103.352 259.807 37.8917 -1030.32 PRESSAVG: 729200 634.649 81.3674 18.7056 81.3674 588.977 8.37436 27.9606 5.17166 -1335.85 GPRESSAVG: 729200 641.333 79.3168 21.2194 89.9726 597.041 5.44111 27.3263 16.1669 -1349.58 ENERGY: 729200 6339.4408 12261.6495 5080.8160 257.4688 -113386.1153 1075.1076 1.7570 0.0000 35243.0265 -53126.8491 308.7775 -88369.8756 -52940.6787 309.3018 -12469.3214 44.6187 454077.9224 -37.4081 -37.0702 SMD 729300 -9.13061 -9.84445 1.79204 0 0 -257.561 PRESSURE: 729300 -11671 149.845 254.025 149.845 -11935.3 -170.877 258.344 -165.469 -13439.6 GPRESSURE: 729300 688.281 -80.6117 80.0934 -12.3471 655.213 -113.524 216.823 -31.5254 -1066.55 PRESSAVG: 729300 623.68 24.8861 22.3246 24.8861 596.039 -76.1529 32.0991 -73.3565 -1190.06 GPRESSAVG: 729300 616.106 22.177 14.0527 23.8669 591.71 -75.3131 32.0955 -65.6474 -1186.37 ENERGY: 729300 6358.8426 12260.0359 5079.5528 255.5302 -113506.4307 1128.1021 1.3134 0.0000 35279.0792 -53143.9744 309.0934 -88423.0537 -52963.2276 309.5712 -12348.6307 92.3138 454405.2361 9.8881 7.1493 SMD 729400 -9.51679 -9.93751 1.99012 0 0 -271.393 PRESSURE: 729400 -11414.3 -164.919 49.4995 -164.919 -11242.5 -82.5444 51.9087 -81.4201 -13227.3 GPRESSURE: 729400 781.867 -160.438 65.9006 -68.474 1041.77 276.257 208.638 19.1666 -1061.76 PRESSAVG: 729400 538.535 -80.5302 40.7138 -80.5302 641.129 83.7675 45.3147 87.522 -1158.64 GPRESSAVG: 729400 534.373 -63.0128 45.7865 -89.5124 638.789 78.7141 34.3351 74.8937 -1152.8 ENERGY: 729400 6377.3275 12197.6038 5101.4246 246.8934 -113450.7326 1202.3081 0.9756 0.0000 35243.3558 -53080.8437 308.7804 -88324.1996 -52900.5836 308.3920 -11961.3436 253.9570 454039.7764 7.0073 6.7874 SMD 729500 -9.72005 -9.92295 2.05421 0 0 -275.916 PRESSURE: 729500 -11891.2 -85.9633 -98.3497 -85.9633 -11278.2 -137.85 -99.6354 -140.335 -13350.4 GPRESSURE: 729500 370.423 -41.6427 -19.0799 -180.647 916.815 39.2303 40.6417 -17.2899 -1041.12 PRESSAVG: 729500 498.327 -104.749 -15.2724 -104.749 700.782 7.88059 -10.9848 6.34818 -1182.74 GPRESSAVG: 729500 511.817 -111.722 -19.5548 -106.937 693.889 13.7206 8.5337 1.18553 -1187.42 ENERGY: 729500 6299.8458 12359.9965 5065.7723 251.0001 -113627.0641 1250.2670 1.2125 0.0000 35348.5811 -53050.3889 309.7023 -88398.9700 -52867.4650 309.2606 -12173.2773 82.0393 454586.4357 5.4557 6.0955 SMD 729600 -9.53511 -10.4394 2.01876 0 0 -273.522 PRESSURE: 729600 -11384.7 -332.901 -217.715 -332.901 -11399.8 148.618 -212.519 137.754 -13481.3 GPRESSURE: 729600 731.617 -143.985 -132.269 -92.0535 566.331 195.587 -25.6669 153.947 -1529.66 PRESSAVG: 729600 583.058 -47.238 22.9898 -47.238 600.131 79.6688 22.139 77.3409 -1180.5 GPRESSAVG: 729600 575.516 -45.9245 24.5772 -48.0152 606.812 82.5999 19.1772 89.8213 -1180.8 ENERGY: 729600 6317.4331 12275.7987 4996.1560 261.5685 -113431.1982 1124.3233 1.7265 0.0000 35293.2629 -53160.9292 309.2176 -88454.1921 -52978.1884 308.5872 -12088.5653 -77.2379 454726.9258 0.8980 0.5107 SMD 729700 -9.38888 -10.0544 1.95267 0 0 -269 PRESSURE: 729700 -10992.7 -469.003 -403.218 -469.003 -10905.2 -262.271 -394.76 -271.09 -12331 GPRESSURE: 729700 1106.65 -17.4627 -103.8 -273.028 1351.52 -41.3866 -47.0111 -221.23 -370.732 PRESSAVG: 729700 576.883 -84.4874 7.91845 -84.4874 697.177 -28.7125 11.0605 -35.779 -1312.11 GPRESSAVG: 729700 576.482 -80.6375 18.4804 -69.0854 699.574 -31.4647 4.21731 -47.0337 -1310.24 ENERGY: 729700 6426.3805 12269.9321 5070.6484 266.1673 -113555.2707 1339.5801 1.5309 0.0000 35096.9100 -53084.1213 307.4973 -88181.0313 -52909.6217 309.2783 -11409.6274 695.8138 454696.2962 -12.6828 -11.3932 SMD 729800 -9.46336 -10.134 1.9139 0 0 -266.375 PRESSURE: 729800 -11725.8 -377.533 -413.073 -377.533 -11743.3 48.1505 -397.352 28.1175 -13435.9 GPRESSURE: 729800 484.844 -150.146 -187.531 -231.323 611.002 74.4509 -139.827 77.7232 -1493.3 PRESSAVG: 729800 594.801 -19.0311 54.5997 -19.0311 634.726 -10.4129 69.9333 -28.3151 -1126.33 GPRESSAVG: 729800 593.36 -23.9433 40.287 -26.1383 636.083 -11.8097 83.9819 -16.0586 -1129.97 ENERGY: 729800 6367.1663 12268.8238 5017.9813 259.5974 -113244.0562 1159.5304 1.6323 0.0000 35127.2341 -53042.0906 307.7630 -88169.3247 -52851.0292 308.7076 -12301.6530 -132.4862 456441.0112 34.3982 33.1572 SMD 729900 -9.32465 -9.94814 2.04805 0 0 -275.766 PRESSURE: 729900 -11259.1 -58.4243 194.622 -58.4243 -11344.8 109.725 214.79 95.2185 -13719.7 GPRESSURE: 729900 715.208 49.7696 193.505 63.0432 627.874 54.0498 147.43 18.7511 -1460.45 PRESSAVG: 729900 629.342 -32.8842 1.17304 -32.8842 682.884 119.892 16.1532 103.849 -1269.68 GPRESSAVG: 729900 631.905 -36.8299 12.2248 -36.6071 683.31 121.889 -3.58611 96.7199 -1266.77 ENERGY: 729900 6379.9302 12299.7840 5018.3648 241.6061 -113473.1386 1272.2273 2.1661 0.0000 35163.1616 -53095.8986 308.0778 -88259.0602 -52911.4805 309.3631 -12107.8341 -39.1228 456741.5937 14.1836 16.1484 SMDTITLE: TS CURRENT_POSITION FORCE SMD 730000 -9.83795 -10.0382 2.11207 0 0 -280.283 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 730000 -11409.7 -164.81 -186.607 -164.81 -11446.9 -190.208 -178.869 -196.074 -13565.9 GPRESSURE: 730000 923.815 -109.535 -127.805 -80.4277 805.846 -67.2786 -106.389 -67.6397 -1302.29 PRESSAVG: 730000 568.092 -17.6685 48.8903 -17.6685 632.976 95.9588 64.4102 86.8174 -1134.65 GPRESSAVG: 730000 571.072 -16.8364 37.8157 -17.0031 630.991 99.2915 68.7103 85.6265 -1137.9 TIMING: 730000 CPU: 16966.6, 0.023121/step Wall: 16966.6, 0.023121/step, 33.8466 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730000 6294.1585 12297.0167 5053.2850 242.4479 -113782.2123 1531.4421 0.8437 0.0000 35258.2095 -53104.8088 308.9105 -88363.0183 -52920.7147 309.2490 -12140.8118 142.4578 455662.8151 22.1406 21.3890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 730000 WRITING COORDINATES TO DCD FILE AT STEP 730000 WRITING COORDINATES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART VELOCITIES SMD 730100 -9.31568 -9.90268 2.12288 0 0 -281.104 PRESSURE: 730100 -12192.6 -66.6381 -192.518 -66.6381 -11950.2 -168.259 -187.55 -179.109 -13069.9 GPRESSURE: 730100 268.951 40.6777 -110.233 99.3482 475.949 11.8206 6.28028 66.5706 -999.498 PRESSAVG: 730100 550.386 15.3057 -74.6568 15.3057 484.957 -6.84024 -69.0586 -12.3339 -1173.06 GPRESSAVG: 730100 559.551 5.84689 -60.6013 7.43462 482.231 -18.0061 -65.0747 -3.86323 -1168.98 ENERGY: 730100 6284.2446 12140.2739 4922.3571 254.7644 -113364.7193 1240.8319 0.9305 0.0000 35373.0380 -53148.2791 309.9166 -88521.3170 -52961.4037 309.0803 -12404.2338 -84.8661 457012.5090 -45.9053 -42.3981 SMD 730200 -9.57892 -10.2142 2.43319 0 0 -302.733 PRESSURE: 730200 -11267.1 -90.5412 -14.0376 -90.5412 -11716.9 -27.9485 -11.6015 -34.1468 -12224.2 GPRESSURE: 730200 740.866 -188.645 -18.4156 -276.972 687.477 199.292 -10.2983 71.7784 -668.74 PRESSAVG: 730200 599.324 7.26275 15.3218 7.26275 559.277 34.0955 16.5486 24.9408 -1149.18 GPRESSAVG: 730200 596.087 16.0221 15.9116 3.69849 565.874 38.9203 10.1417 14.8877 -1157.23 ENERGY: 730200 6298.1421 12192.3575 5013.5604 253.7367 -113547.2471 1418.6761 1.1746 0.0000 35306.2665 -53063.3333 309.3315 -88369.5998 -52872.1202 308.2173 -11736.0915 253.2008 456766.4508 3.1419 1.5752 SMD 730300 -9.76589 -10.1207 1.82818 0 0 -260.767 PRESSURE: 730300 -11843.7 98.3881 -85.4183 98.3881 -12084.3 54.5976 -71.6496 46.3133 -13316.2 GPRESSURE: 730300 346.576 -78.3788 80.6607 -24.3779 293.363 -122.702 220.291 224.125 -1363.65 PRESSAVG: 730300 590.068 19.0666 -72.3473 19.0666 566.5 83.4569 -62.8908 74.8195 -1132.11 GPRESSAVG: 730300 586.885 30.5654 -83.8003 26.8181 565.336 74.7189 -54.3192 81.6539 -1139.3 ENERGY: 730300 6322.9009 12217.1789 5011.9521 223.2235 -113655.6964 1415.7569 1.1417 0.0000 35451.3382 -53012.2041 310.6026 -88463.5423 -52827.0552 309.3223 -12414.7498 -241.2372 457443.7804 8.1524 4.3066 SMD 730400 -9.44714 -10.2719 2.11353 0 0 -280.662 PRESSURE: 730400 -11677.9 489.766 -109.334 489.766 -11486.2 -78.4451 -107.281 -96.2189 -13108 GPRESSURE: 730400 737.615 147.109 11.7464 300.782 716.426 1.82743 30.0339 -134.209 -1168.93 PRESSAVG: 730400 567.262 52.3998 -55.9628 52.3998 540.58 11.4807 -45.8753 -2.03374 -1184.79 GPRESSAVG: 730400 574.7 35.958 -51.2388 60.2832 536.924 26.7278 -48.1109 -16.8837 -1179.38 ENERGY: 730400 6321.8472 12344.9878 5032.4555 259.2287 -113404.6344 1269.5632 1.4008 0.0000 35156.7078 -53018.4435 308.0212 -88175.1513 -52835.9373 310.1200 -12090.7061 95.0384 456069.5680 -25.6509 -22.5851 SMD 730500 -9.53462 -9.97472 1.68717 0 0 -251.109 PRESSURE: 730500 -12352.5 -62.308 -228.382 -62.308 -11175.6 330.23 -229.199 327.928 -13362.1 GPRESSURE: 730500 102.712 -113.166 -56.1367 -92.1998 1013.71 230.702 118.325 299.279 -1227.66 PRESSAVG: 730500 470.444 -55.2335 -21.2779 -55.2335 751.36 39.8014 -20.962 27.1517 -1152.46 GPRESSAVG: 730500 460.152 -51.2697 -22.6844 -51.1158 741.672 21.0328 -16.5765 46.224 -1142.16 ENERGY: 730500 6409.9553 12177.6836 5008.9325 251.8212 -113568.8543 1175.9264 0.6988 0.0000 35514.3053 -53029.5312 311.1543 -88543.8365 -52845.3787 309.8231 -12296.7599 -37.0772 455850.9608 23.1143 19.8868 SMD 730600 -9.66481 -10.3549 1.90276 0 0 -266.157 PRESSURE: 730600 -11882.3 273.272 -302.026 273.272 -11609.7 19.0121 -297.753 27.2592 -13517.1 GPRESSURE: 730600 338.35 26.18 83.9605 37.897 888.153 -13.3304 55.5071 45.3526 -1201.56 PRESSAVG: 730600 468.912 -7.18353 -121.824 -7.18353 626.803 181.538 -117.765 186.29 -1201.18 GPRESSAVG: 730600 470.18 -2.36231 -120.286 -11.2959 638.057 191.314 -112.475 174.071 -1208.22 ENERGY: 730600 6388.9597 12362.9918 5060.7975 243.2555 -113497.9926 1096.2386 0.8823 0.0000 35231.5118 -53113.3554 308.6766 -88344.8672 -52929.9351 310.1605 -12336.3705 8.3129 455996.1745 -35.1540 -33.3285 SMD 730700 -9.69919 -10.2902 2.10405 0 0 -280.212 PRESSURE: 730700 -11257.4 138.026 -565.242 138.026 -11797.1 265.657 -570.94 265.67 -13446 GPRESSURE: 730700 1016.4 58.3418 -224.433 -12.9502 905.937 109.539 -189.922 185.876 -872.013 PRESSAVG: 730700 545.187 29.9489 -107.527 29.9489 651.981 39.3584 -107.705 43.9997 -1226.16 GPRESSAVG: 730700 539.385 19.2398 -103.967 38.4127 657.306 43.1146 -112.329 46.6886 -1219.59 ENERGY: 730700 6333.0244 12305.0269 5053.1978 244.9038 -113951.8642 1615.1586 1.9442 0.0000 35267.5699 -53131.0386 308.9925 -88398.6085 -52944.4099 309.8309 -12166.8442 350.1074 455887.9522 -9.6630 -7.6322 SMD 730800 -9.4124 -10.0632 2.46311 0 0 -305.229 PRESSURE: 730800 -11819.1 225.8 -47.026 225.8 -11603.7 -96.4728 -57.3336 -90.4224 -13688.2 GPRESSURE: 730800 485.902 115.894 199.675 28.9678 685.091 -0.705532 188.091 -31.1509 -1428.5 PRESSAVG: 730800 654.275 -41.8157 -87.533 -41.8157 638.779 39.0766 -98.2391 40.4341 -1297.19 GPRESSAVG: 730800 654.934 -31.1992 -90.2712 -41.5049 628.279 36.4726 -108.361 42.0131 -1299.84 ENERGY: 730800 6409.9545 12150.2498 5039.5318 259.9689 -113617.6210 1346.4444 1.2501 0.0000 35341.6375 -53068.5839 309.6414 -88410.2214 -52886.1989 309.2566 -12370.3432 -85.8344 456306.9214 -1.3773 -5.5415 SMD 730900 -9.58361 -10.1739 2.48083 0 0 -306.529 PRESSURE: 730900 -11018.2 85.582 -343.511 85.582 -11753.5 -110.396 -357.445 -100.045 -13410.8 GPRESSURE: 730900 759.472 -8.49912 -202 -78.4842 292.011 -138.945 -72.6134 -55.7093 -1358.65 PRESSAVG: 730900 750.237 77.1539 -47.8518 77.1539 610.928 30.4629 -59.8892 39.215 -1271.31 GPRESSAVG: 730900 750.865 62.807 -54.994 74.1102 603.27 37.0608 -52.8276 28.9209 -1270.22 ENERGY: 730900 6296.9878 12253.8228 5043.8293 263.4112 -113353.7531 1249.4669 1.0021 0.0000 35318.0002 -52927.2327 309.4344 -88245.2329 -52737.2414 308.8578 -12060.8193 -102.3879 457426.5508 29.9536 27.9715 SMD 731000 -9.85566 -9.80336 2.68545 0 0 -320.816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 731000 -11387 -63.1894 -309.187 -63.1894 -10888.1 -37.2941 -319.749 -25.4077 -12905.7 GPRESSURE: 731000 934.091 92.262 -135.368 85.1611 1132.12 -93.2186 -149.293 -132.918 -733.855 PRESSAVG: 731000 650.357 80.1858 -94.3488 80.1858 597.616 129.901 -108.741 142.802 -1287.53 GPRESSAVG: 731000 658.54 97.9849 -79.6734 71.5429 604.141 118.865 -108.587 159.435 -1293.88 TIMING: 731000 CPU: 16989.9, 0.023305/step Wall: 16989.9, 0.023305/step, 34.1094 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 731000 6333.3857 12330.5177 5050.6248 258.1102 -113590.8196 1359.8419 0.6875 0.0000 35406.2689 -52851.3828 310.2077 -88257.6517 -52667.4074 309.1013 -11726.9188 444.1176 455822.6256 -13.1842 -10.4012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 731000 WRITING COORDINATES TO DCD FILE AT STEP 731000 WRITING COORDINATES TO RESTART FILE AT STEP 731000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 731000 FINISHED WRITING RESTART VELOCITIES SMD 731100 -9.53986 -9.9377 2.22343 0 0 -288.784 PRESSURE: 731100 -11736.8 96.3862 99.9128 96.3862 -11825.9 65.4379 90.2997 69.6057 -13853.1 GPRESSURE: 731100 300.599 211.958 126.132 121.001 252.744 -69.1066 8.58617 8.43887 -1864.59 PRESSAVG: 731100 712.806 132.923 -160.494 132.923 677.434 32.4687 -169.236 44.7476 -1371.8 GPRESSAVG: 731100 702.292 126.724 -169.814 130.728 682.402 37.1787 -174.433 39.5866 -1373.51 ENERGY: 731100 6427.7093 12222.7383 5050.3207 246.7438 -113191.7147 1200.7676 0.5098 0.0000 35219.1689 -52823.7562 308.5685 -88042.9251 -52637.0416 310.5771 -12471.9268 -437.0816 457560.4060 6.1462 3.7273 SMD 731200 -9.05172 -9.68495 2.49604 0 0 -307.795 PRESSURE: 731200 -11655.7 -174.141 -69.148 -174.141 -11387 -269.22 -79.6734 -259.574 -13259.2 GPRESSURE: 731200 406.357 90.1527 -131.141 -29.6809 835.214 -132.957 -155.527 6.54246 -1299.39 PRESSAVG: 731200 587.672 45.8138 -132.701 45.8138 664.851 -29.0416 -144.741 -23.2707 -1182.84 GPRESSAVG: 731200 593.05 48.7884 -133.046 37.568 668.773 -33.6281 -142.577 -17.6387 -1183.29 ENERGY: 731200 6405.3431 12337.3238 5058.4619 271.9398 -113464.7654 1240.0712 1.0551 0.0000 35211.6267 -52938.9439 308.5024 -88150.5706 -52756.9343 309.9427 -12100.6324 -19.2726 456333.2172 23.2282 26.1774 SMD 731300 -9.62895 -10.0103 2.13668 0 0 -282.896 PRESSURE: 731300 -11307 -249.223 156.538 -249.223 -11739.3 -20.567 139.713 -14.5917 -13036.8 GPRESSURE: 731300 706.24 10.0806 72.7591 -127.24 479.267 -114.127 -36.3864 35.5389 -1218.84 PRESSAVG: 731300 574.974 43.9262 -89.1465 43.9262 712.887 22.7325 -100.86 30.0378 -1311.77 GPRESSAVG: 731300 570.419 44.1008 -90.715 47.6876 715.81 24.4915 -95.7979 28.09 -1301.57 ENERGY: 731300 6367.4874 12294.0068 5029.6110 258.1775 -113544.8371 1444.2774 2.0395 0.0000 35239.5695 -52909.6679 308.7472 -88149.2374 -52721.8934 309.5178 -12027.7051 -11.1123 456384.2393 -7.9712 -5.1135 SMD 731400 -9.33085 -9.68162 2.28704 0 0 -293.413 PRESSURE: 731400 -12074.4 165.65 33.7548 165.65 -12028.1 -282.336 21.2225 -292.247 -13241.3 GPRESSURE: 731400 289.14 129.923 30.2198 51.1288 123.446 -237.101 11.2344 -205.993 -1326.58 PRESSAVG: 731400 505.641 24.4905 -76.5216 24.4905 710.167 -2.03661 -91.4277 -2.87497 -1198.66 GPRESSAVG: 731400 512.563 22.5192 -73.0082 21.9115 703.326 7.08081 -95.4866 -10.3341 -1202.79 ENERGY: 731400 6397.9363 12221.9016 4982.0553 241.8910 -113256.7314 1069.7883 1.5365 0.0000 35330.3752 -53011.2472 309.5428 -88341.6224 -52826.5680 310.1748 -12447.9078 -304.6639 456509.4314 5.7165 4.3677 SMD 731500 -9.01108 -9.86065 2.37733 0 0 -299.756 PRESSURE: 731500 -11302.1 116.805 -473.007 116.805 -11268 20.5205 -476.917 12.6351 -13121 GPRESSURE: 731500 1076.72 55.8301 -339.2 13.5175 1077 160.044 -351.862 114.24 -1143.31 PRESSAVG: 731500 582.312 -25.8174 33.0306 -25.8174 616.292 -11.4675 27.0895 -18.6938 -1259.37 GPRESSAVG: 731500 578.935 -29.3493 30.5045 -23.1562 615.359 -6.03325 29.9592 -24.1803 -1257.27 ENERGY: 731500 6463.2262 12163.2589 5057.6037 240.7387 -113510.5914 1261.8666 1.1158 0.0000 35289.9616 -53032.8199 309.1887 -88322.7815 -52853.5323 309.8300 -11897.0106 336.8030 454324.8358 -20.2568 -20.9915 SMD 731600 -9.64669 -10.1177 2.45808 0 0 -305.435 PRESSURE: 731600 -11382.6 280.704 -106.452 280.704 -11429.8 -260.161 -107.835 -262.247 -13603.1 GPRESSURE: 731600 813.739 102.394 108.852 96.8506 556.125 -78.1921 -15.6082 46.511 -1429.48 PRESSAVG: 731600 652.635 12.9381 -125.673 12.9381 654.154 36.9761 -130.593 34.766 -1273.43 GPRESSAVG: 731600 655.43 6.14233 -131.968 18.5043 661.066 32.5163 -127.691 36.3884 -1276.33 ENERGY: 731600 6349.4345 12213.2974 5043.5519 245.1794 -113284.4041 1044.9107 1.2414 0.0000 35371.6094 -53015.1794 309.9040 -88386.7888 -52830.3371 309.9025 -12138.5015 -19.8711 455096.8931 11.1206 13.3896 SMD 731700 -9.62676 -10.1014 2.10404 0 0 -280.906 PRESSURE: 731700 -11677.4 -97.8138 206.175 -97.8138 -11294.4 -339.318 197.521 -331.984 -13462.8 GPRESSURE: 731700 493.143 -265.76 416.837 -261.436 755.726 -229.069 303.158 -238.065 -1136.09 PRESSAVG: 731700 499.841 -34.4332 21.0219 -34.4332 644.868 7.40997 13.5086 12.6102 -1194.08 GPRESSAVG: 731700 496.285 -23.3624 28.0444 -36.8451 645.446 -6.04735 9.07557 27.7355 -1186.93 ENERGY: 731700 6272.5602 12339.5318 5038.5434 251.4680 -113336.6118 1149.0364 0.8586 0.0000 35175.7399 -53108.8734 308.1880 -88284.6133 -52922.5881 309.5227 -12144.8765 37.5927 455360.8488 -16.4568 -15.0680 SMD 731800 -9.40375 -10.07 2.46612 0 0 -306.133 PRESSURE: 731800 -11392.7 339.449 -34.5404 339.449 -11763 332.491 -35.6768 347.092 -13708.1 GPRESSURE: 731800 931.947 55.363 -33.0654 -2.39987 544.093 109.753 -188.291 152.821 -1341.81 PRESSAVG: 731800 535.976 -25.7801 29.049 -25.7801 729.726 61.2352 25.5338 69.8706 -1289.25 GPRESSAVG: 731800 536.605 -28.7022 35.1082 -27.3831 715.805 70.9553 25.0828 62.3163 -1291.03 ENERGY: 731800 6421.6277 12244.1558 5093.4938 250.1914 -113553.0132 1213.5109 0.7829 0.0000 35281.6401 -53047.6106 309.1158 -88329.2506 -52864.2204 309.1129 -12287.9336 44.7451 455705.9522 -7.8486 -12.8746 SMD 731900 -9.92681 -9.84406 1.77286 0 0 -258.035 PRESSURE: 731900 -11870.2 5.3112 111.586 5.3112 -11766 530.688 117.311 543.613 -13962.2 GPRESSURE: 731900 212.254 -98.7465 111.776 21.9322 678.165 362.52 -70.5173 421.409 -1795.21 PRESSAVG: 731900 682.949 -18.1521 7.57892 -18.1521 668.436 126.737 9.06769 142.638 -1336.47 GPRESSAVG: 731900 684.733 -22.4258 1.29456 -10.211 678.01 114.079 16.2539 142.935 -1345.81 ENERGY: 731900 6375.3270 12278.8050 5126.4233 235.5839 -113223.2241 978.4890 0.6989 0.0000 35212.4957 -53015.4013 308.5100 -88227.8970 -52826.3687 309.6879 -12532.7730 -301.5958 457524.5280 4.9729 5.6459 SMD 732000 -10.0746 -9.90869 1.65807 0 0 -250.13 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 732000 -11310.5 -56.3183 439.418 -56.3183 -11878.5 304.886 442.745 305.469 -13105.8 GPRESSURE: 732000 864.072 13.8778 391.809 -139.952 677.272 222.186 319.852 152.878 -1408.18 PRESSAVG: 732000 636.54 -28.2095 105.025 -28.2095 556.457 122.021 109.56 128.931 -1258.28 GPRESSAVG: 732000 640.782 -19.7384 110.259 -33.9497 555.236 126.724 103.495 120.481 -1253.1 TIMING: 732000 CPU: 17013.1, 0.0232448/step Wall: 17013.1, 0.0232448/step, 34.0149 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 732000 6305.6647 12307.1442 5060.0568 265.3672 -113483.9960 1182.5234 0.6149 0.0000 35423.9046 -52938.7201 310.3622 -88362.6247 -52752.5655 309.3186 -12098.2639 44.3881 455502.5587 -21.7603 -19.0271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 732000 WRITING COORDINATES TO DCD FILE AT STEP 732000 WRITING COORDINATES TO RESTART FILE AT STEP 732000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 732000 FINISHED WRITING RESTART VELOCITIES SMD 732100 -9.20944 -10.2026 1.69731 0 0 -252.925 PRESSURE: 732100 -11847.8 -150.02 -88.4105 -150.02 -12104.5 -55.4249 -78.1451 -76.4624 -13424 GPRESSURE: 732100 338.373 -67.4023 -34.117 -123.564 319.76 152.781 -24.1945 -9.09906 -1567.43 PRESSAVG: 732100 620.427 -25.0169 24.1033 -25.0169 626.004 26.0504 27.7895 18.3644 -1226.51 GPRESSAVG: 732100 619.945 -18.3019 25.6827 -27.908 621.965 35.7659 30.2396 16.8302 -1228.91 ENERGY: 732100 6291.7794 12294.6131 5042.7236 255.2969 -113228.4446 997.5984 1.5013 0.0000 35371.5254 -52973.4064 309.9033 -88344.9318 -52782.3897 309.8188 -12458.7632 -303.0984 456494.8713 6.6398 4.3347 SMD 732200 -9.92166 -10.1325 1.91067 0 0 -267.819 PRESSURE: 732200 -11252.9 60.595 -85.5432 60.595 -11595.9 -24.3878 -81.4644 -26.9921 -13359.1 GPRESSURE: 732200 1021.56 155.295 28.5754 -7.89881 733.715 10.7432 -23.5824 110.532 -1306.15 PRESSAVG: 732200 525.707 12.9604 17.317 12.9604 516.446 60.7721 23.2201 49.9098 -1107.07 GPRESSAVG: 732200 524.047 -12.9819 14.6198 24.5509 518.198 56.2181 15.5392 50.7252 -1114.11 ENERGY: 732200 6326.6660 12334.4721 5044.9959 256.9001 -113319.5509 1245.6688 2.6358 0.0000 35187.8225 -52920.3897 308.2938 -88108.2123 -52736.2744 309.4150 -12069.3184 149.7052 455917.8557 -21.6380 -23.9550 LDB: ============= START OF LOAD BALANCING ============== 17062.2 LDB: ============== END OF LOAD BALANCING =============== 17062.2 SMD 732300 -9.44013 -10.3874 1.75607 0 0 -257.147 PRESSURE: 732300 -11478 217.44 286.675 217.44 -11731.5 202.92 289.885 197.756 -12962.4 GPRESSURE: 732300 1043.55 258.069 153.309 301.987 659.927 120.176 -16.0562 114.57 -771.328 PRESSAVG: 732300 665.796 -17.3452 34.365 -17.3452 552.134 -37.539 34.0399 -36.2958 -1154 GPRESSAVG: 732300 667.039 -0.591912 32.6603 -19.947 547.392 -43.0717 32.3131 -30.3143 -1147.11 ENERGY: 732300 6378.1317 12376.0844 5093.9921 247.8745 -113598.0269 1310.1003 1.0241 0.0000 35286.0600 -52904.7597 309.1545 -88190.8197 -52719.1084 309.8077 -12057.2974 310.7175 455659.9209 21.3091 22.4386 LDB: ============= START OF LOAD BALANCING ============== 17064.5 LDB: TIME 17064.5 LOAD: AVG 1.53106 MAX 1.58642 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25027 LDB: TIME 17064.5 LOAD: AVG 1.53106 MAX 1.58642 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25027 LDB: ============== END OF LOAD BALANCING =============== 17064.5 SMD 732400 -9.66836 -10.0611 2.12925 0 0 -283.144 PRESSURE: 732400 -12059.3 38.9079 59.8079 38.9079 -12159 189.209 55.1325 186.853 -13717.9 GPRESSURE: 732400 74.9145 -26.0298 3.80008 14.1832 -118.48 105.756 61.6685 179.286 -1571.02 PRESSAVG: 732400 575.673 -31.9973 -38.3604 -31.9973 547.526 16.8097 -40.41 12.2181 -1121.37 GPRESSAVG: 732400 566.182 -31.7711 -29.9798 -39.1473 555.257 20.1373 -38.1748 11.2755 -1116.06 ENERGY: 732400 6425.4181 12271.7251 5037.7085 253.9381 -113248.2391 958.4138 1.2769 0.0000 35382.5008 -52917.2578 309.9995 -88299.7586 -52739.8294 310.0911 -12645.3571 -538.1944 457032.8653 0.6082 1.7945 SMD 732500 -9.4813 -9.9035 1.90742 0 0 -267.802 PRESSURE: 732500 -11031.9 116.032 -160.92 116.032 -11326.1 228.601 -165.589 223.13 -13296.4 GPRESSURE: 732500 1067.87 27.4587 -183.168 -30.5993 885.574 250.396 -110.251 183.42 -1151.13 PRESSAVG: 732500 735.053 -33.9777 -46.36 -33.9777 535.015 126.012 -49.6364 123.156 -1223.29 GPRESSAVG: 732500 738.908 -37.7923 -53.996 -24.7525 531.094 124.201 -41.3433 125.135 -1222.5 ENERGY: 732500 6388.2902 12266.7682 5042.1581 257.2812 -113679.6883 1464.2686 1.8111 0.0000 35237.5697 -53021.5412 308.7297 -88259.1109 -52837.4920 309.6844 -11884.7872 267.4354 455925.3507 15.5912 15.8335 SMD 732600 -9.61813 -10.0062 1.74902 0 0 -256.865 PRESSURE: 732600 -11771.4 -233.738 285.75 -233.738 -11917.3 -85.0589 283.269 -86.7578 -13253.9 GPRESSURE: 732600 445.939 -271.634 199.186 -151.293 476.175 -28.1308 351.954 184.23 -1202.4 PRESSAVG: 732600 621.521 53.9651 68.9194 53.9651 465.531 31.1268 66.2462 26.1069 -1187.19 GPRESSAVG: 732600 622.047 53.0355 59.0247 55.0624 469.509 23.5174 61.7303 25.4632 -1185.42 ENERGY: 732600 6376.7549 12319.5578 5066.3383 270.2086 -113608.1476 1155.5230 1.0145 0.0000 35385.0478 -53033.7027 310.0218 -88418.7505 -52842.5866 309.8017 -12314.1989 -93.4276 455928.4204 -33.3811 -31.2871 SMD 732700 -9.47089 -10.059 1.59256 0 0 -246.064 PRESSURE: 732700 -11421.4 233.06 132.795 233.06 -12439.1 -50.1665 126.907 -56.6667 -13605.7 GPRESSURE: 732700 722.636 261.712 61.2112 331.857 250.422 333.942 -79.8675 240.397 -1409.88 PRESSAVG: 732700 624.481 25.4181 16.4352 25.4181 484.993 -0.858686 11.5018 -5.03432 -1151.08 GPRESSAVG: 732700 624.657 19.9528 24.6234 12.9337 491.032 12.8215 5.01509 -0.195962 -1160.05 ENERGY: 732700 6416.5519 12292.8995 5045.0784 256.2436 -113763.7272 1238.5414 0.8552 0.0000 35379.8374 -53133.7197 309.9761 -88513.5571 -52952.6486 309.9361 -12488.7132 -145.6080 455551.1015 -13.8693 -14.7866 SMD 732800 -9.35503 -9.99164 1.61357 0 0 -247.593 PRESSURE: 732800 -11301.1 0.731994 273.623 0.731994 -11718.2 -249.838 267.234 -250.214 -13324.5 GPRESSURE: 732800 800.149 -45.1921 386.289 9.93281 922.446 -154.37 145.91 -90.0942 -918.076 PRESSAVG: 732800 760.585 -23.5858 -26.2654 -23.5858 533.33 91.7689 -32.015 89.2687 -1231.95 GPRESSAVG: 732800 747.809 -13.7376 -27.0607 -22.1251 534.86 88.9833 -29.821 81.4295 -1222.15 ENERGY: 732800 6390.6682 12213.1211 5060.4531 261.5265 -113744.8358 1467.0439 1.0527 0.0000 35259.4339 -53091.5364 308.9212 -88350.9702 -52907.5929 309.4147 -12114.5632 268.1727 455777.9370 20.6554 20.1733 SMD 732900 -9.53704 -9.72959 1.80596 0 0 -261.03 PRESSURE: 732900 -12245.3 -103.245 21.7247 -103.245 -11875.5 69.0896 25.806 67.3812 -13611.8 GPRESSURE: 732900 288.518 -111.275 -84.6462 -38.8553 435.359 -87.1539 78.9631 -58.2493 -1539.88 PRESSAVG: 732900 617.508 44.5906 -32.8516 44.5906 483.587 -55.8061 -35.9784 -60.3444 -1153.64 GPRESSAVG: 732900 630.473 51.9588 -23.659 52.4674 483.162 -60.0206 -33.7991 -57.6333 -1155.83 ENERGY: 732900 6413.4716 12362.0254 5082.2100 255.9807 -113519.3076 1108.2015 0.5993 0.0000 35133.9447 -53162.8745 307.8218 -88296.8192 -52971.2952 309.3393 -12577.5366 -272.0014 455455.0362 -17.5135 -14.0665 SMD 733000 -9.671 -9.97997 1.6932 0 0 -253.265 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 733000 -11263.5 8.55692 308.315 8.55692 -11661.7 54.1789 324.187 41.8908 -13299 GPRESSURE: 733000 1090.63 77.269 246.777 -58.2382 916.563 31.0416 211.615 16.7943 -1058.15 PRESSAVG: 733000 640.731 -118.041 -37.0771 -118.041 598.135 -32.7111 -26.9305 -39.4024 -1213.94 GPRESSAVG: 733000 648.873 -125.76 -47.8504 -113.54 593.166 -28.8006 -24.2804 -36.5937 -1222.41 TIMING: 733000 CPU: 17036.4, 0.0232946/step Wall: 17036.4, 0.0232945/step, 34.0812 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 733000 6318.0440 12182.0013 5050.5724 240.2491 -113645.8250 1301.3325 1.7340 0.0000 35341.5961 -53210.2957 309.6411 -88551.8918 -53018.1181 309.3019 -12074.7711 316.3473 454537.4994 8.3085 6.5435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 733000 WRITING COORDINATES TO DCD FILE AT STEP 733000 WRITING COORDINATES TO RESTART FILE AT STEP 733000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 733000 FINISHED WRITING RESTART VELOCITIES SMD 733100 -9.5465 -9.85859 1.56588 0 0 -244.488 PRESSURE: 733100 -11647.8 -431.084 -53.4002 -431.084 -12415.9 104.191 -43.3802 105.28 -13930.1 GPRESSURE: 733100 400.114 -295.499 -40.7711 -425.441 318.547 -44.4301 66.0961 181.333 -1397.05 PRESSAVG: 733100 691.83 -130.719 47.0571 -130.719 537.983 26.2511 59.5463 21.0176 -1280.19 GPRESSAVG: 733100 683.849 -126.288 44.2261 -139.052 537.956 22.8703 56.4381 14.4549 -1272.05 ENERGY: 733100 6311.8858 12270.3574 5059.0126 247.3788 -113538.1285 1144.7043 1.6789 0.0000 35333.1138 -53169.9969 309.5668 -88503.1107 -52983.2033 309.5520 -12664.6003 -226.1292 455104.5002 -16.7924 -16.7490 SMD 733200 -9.28508 -10.0232 1.89605 0 0 -267.498 PRESSURE: 733200 -12142.1 -238.888 -52.6626 -238.888 -12428 -43.1051 -45.0713 -47.4441 -13903.6 GPRESSURE: 733200 134.15 -8.14026 -113.684 -79.8745 167.819 120.123 -16.89 165.506 -1653.71 PRESSAVG: 733200 758.324 -49.2904 37.3173 -49.2904 478.426 -26.216 42.6609 -28.2552 -1198.54 GPRESSAVG: 733200 753.965 -58.5049 48.6996 -38.5976 473.427 -15.2885 48.3061 -22.5265 -1199.92 ENERGY: 733200 6440.2090 12345.1175 5058.9523 267.7723 -113556.4532 1086.6891 1.2939 0.0000 35199.1433 -53157.2758 308.3930 -88356.4191 -52975.1926 308.9123 -12824.5638 -450.5814 455372.2658 12.7367 9.1582 SMD 733300 -9.12017 -9.78747 1.81766 0 0 -262.121 PRESSURE: 733300 -11764.7 -384.815 -243.038 -384.815 -12153.1 -326.02 -233.91 -337.922 -13590.3 GPRESSURE: 733300 699.251 -86.4276 26.4137 -196.798 283.623 -155.626 -176.832 -151.229 -1141.05 PRESSAVG: 733300 726.952 -109.287 111.524 -109.287 511.767 -132.497 119.643 -139.763 -1211.03 GPRESSAVG: 733300 718.624 -108.373 99.8871 -110.224 515.149 -141.926 110.993 -137.485 -1219.02 ENERGY: 733300 6496.2373 12181.4716 5036.3677 262.1614 -113519.6592 1265.4038 1.8911 0.0000 35091.4766 -53184.6497 307.4497 -88276.1264 -53005.1160 309.7164 -12502.7120 -52.7256 454709.4581 9.2298 4.9177 SMD 733400 -9.52272 -9.9886 1.94516 0 0 -271.049 PRESSURE: 733400 -10974 -153.994 257.873 -153.994 -11305.9 -141.424 258.371 -151.053 -12713 GPRESSURE: 733400 909.809 75.0697 183.139 20.9898 940.482 -38.3951 126.847 -11.1284 -623.951 PRESSAVG: 733400 627.831 24.2863 105.105 24.2863 431.503 -37.0809 112.314 -46.3261 -1187.8 GPRESSAVG: 733400 633.204 29.423 106.93 27.6001 423.596 -42.8487 112.964 -48.9516 -1185.68 ENERGY: 733400 6419.5487 12247.0457 5038.3298 233.9321 -113799.2947 1456.4025 1.3970 0.0000 35183.7518 -53218.8871 308.2582 -88402.6389 -53035.1538 308.9657 -11664.2796 408.7801 455448.8410 -42.8232 -42.9591 SMD 733500 -9.35128 -10.2537 1.62793 0 0 -249.077 PRESSURE: 733500 -11192.3 42.0184 32.7064 42.0184 -11591.1 -277.552 37.4365 -281.606 -12797.6 GPRESSURE: 733500 821.46 34.7874 55.0128 -13.4369 274.242 -57.7497 -25.1351 -54.4211 -802.101 PRESSAVG: 733500 711.057 12.0562 14.2278 12.0562 438.208 20.2067 18.2367 14.7512 -1248.69 GPRESSAVG: 733500 715.444 15.9996 11.7428 -1.99251 448.788 29.9867 22.1121 7.47054 -1256.29 ENERGY: 733500 6422.1213 12159.1170 5088.0770 247.8896 -113736.1180 1533.5306 0.7742 0.0000 35137.6373 -53146.9708 307.8541 -88284.6081 -52970.2110 309.0936 -11860.3316 97.8671 455288.1408 -33.1428 -30.6865 SMD 733600 -9.53139 -10.1208 1.49707 0 0 -240.055 PRESSURE: 733600 -11715.2 156.269 -217.746 156.269 -12091.7 -80.4218 -228.64 -73.6146 -13391.7 GPRESSURE: 733600 373.129 70.1337 -292.677 198.44 53.2422 -202.032 -299.338 1.02618 -1390.11 PRESSAVG: 733600 644.017 30.8949 121.011 30.8949 504.392 25.6773 116.47 33.0478 -1113.99 GPRESSAVG: 733600 645.138 29.0027 118.142 39.2651 502.394 18.764 114.413 43.2468 -1103.92 ENERGY: 733600 6376.9209 12249.1657 5030.8526 250.0893 -113655.5378 1241.0470 0.4764 0.0000 35336.9169 -53170.0690 309.6001 -88506.9859 -52972.7016 309.7541 -12399.5513 -321.2476 455709.0387 11.4731 14.5360 SMD 733700 -9.59722 -10.3063 2.08909 0 0 -281.257 PRESSURE: 733700 -11642 98.6257 456.295 98.6257 -11667.3 -45.7608 448.588 -39.202 -12849 GPRESSURE: 733700 378.788 18.4045 373.97 156.666 531.325 -268.983 208.022 -208.267 -957.574 PRESSAVG: 733700 566.961 74.8958 65.7392 74.8958 526.833 -14.8017 59.1527 -10.1289 -1139.25 GPRESSAVG: 733700 563.196 72.0748 68.5624 75.4189 527.576 -18.0046 66.8929 -13.89 -1143.49 ENERGY: 733700 6342.2727 12254.8522 5043.9835 266.5707 -113530.5675 1260.8872 0.7219 0.0000 35253.8705 -53107.4087 308.8725 -88361.2792 -52916.0526 308.9968 -12052.7671 -15.8204 457244.3462 -15.1506 -17.5726 SMD 733800 -9.7051 -10.4526 1.83135 0 0 -263.419 PRESSURE: 733800 -11622.4 11.6506 279.235 11.6506 -11728.3 -279.856 268.746 -274.216 -13207.6 GPRESSURE: 733800 503.762 -23.0126 70.2065 -146.918 624.869 -39.9537 156.176 -43.5377 -976.886 PRESSAVG: 733800 488.443 50.5396 85.6731 50.5396 549.919 -53.419 81.0984 -51.5745 -1137.25 GPRESSAVG: 733800 494.69 51.8809 93.03 48.0357 549.638 -47.6168 71.5488 -55.5664 -1138.42 ENERGY: 733800 6316.0696 12209.3564 5094.8451 238.3280 -113731.0840 1373.3807 2.1251 0.0000 35382.7582 -53114.2207 310.0017 -88496.9789 -52922.5259 308.8073 -12186.1069 50.5817 455122.7567 -32.9616 -31.3628 SMD 733900 -10.0513 -10.704 2.2063 0 0 -289.54 PRESSURE: 733900 -11736 145.414 -14.4374 145.414 -11735.3 14.2125 -21.7503 16.6506 -13573.5 GPRESSURE: 733900 447.718 -47.5798 28.6431 71.9681 364.162 179.604 -43.5035 -18.5031 -1256.73 PRESSAVG: 733900 500.388 41.3446 15.0574 41.3446 532.018 -33.0535 9.29987 -30.0987 -1017.6 GPRESSAVG: 733900 496.269 38.5671 18.2205 30.9771 533.112 -19.22 13.356 -32.304 -1012.53 ENERGY: 733900 6385.6089 12256.1273 4989.6898 266.4133 -113296.1021 1144.6173 3.9516 0.0000 35208.3053 -53041.3887 308.4733 -88249.6939 -52853.3676 309.7292 -12348.2849 -148.2821 456462.2023 4.9348 5.6171 SMD 734000 -9.66138 -10.6965 2.03717 0 0 -277.859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 734000 -11691.9 27.9941 396.091 27.9941 -11646.7 -382.716 386.947 -391.234 -13143.6 GPRESSURE: 734000 549.547 206.684 124.64 160.084 564.675 -226.042 48.2282 -233.504 -1195.5 PRESSAVG: 734000 691.28 27.9395 122.163 27.9395 596.885 -55.4584 113.151 -58.6104 -1260.32 GPRESSAVG: 734000 689.993 29.155 124.433 33.1648 597.484 -72.2009 105.304 -49.2189 -1263.89 TIMING: 734000 CPU: 17059.7, 0.0232991/step Wall: 17059.7, 0.0232991/step, 34.0814 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 734000 6383.7704 12276.6547 5000.9434 242.9302 -113628.2759 1461.5205 2.5815 0.0000 35137.6506 -53122.2246 307.8542 -88259.8751 -52939.4178 309.1784 -12160.7294 -27.0930 456211.7478 9.2828 7.8629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 734000 WRITING COORDINATES TO DCD FILE AT STEP 734000 WRITING COORDINATES TO RESTART FILE AT STEP 734000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 734000 FINISHED WRITING RESTART VELOCITIES SMD 734100 -9.8655 -10.5569 1.95632 0 0 -272.31 PRESSURE: 734100 -11729.9 -155.402 19.1669 -155.402 -11642.2 -140.798 4.26677 -138.877 -13515.8 GPRESSURE: 734100 325.486 106.653 -122.623 -3.30218 419.693 -81.0799 -8.78264 13.2832 -1533.21 PRESSAVG: 734100 654.205 50.1972 115.358 50.1972 623.934 61.9588 99.7517 63.6543 -1246.1 GPRESSAVG: 734100 652.113 53.1924 119.09 48.711 623.51 67.3516 104.901 52.8555 -1240.75 ENERGY: 734100 6386.0190 12379.5827 5050.8473 241.8164 -113750.9104 1260.0478 2.0452 0.0000 35368.8956 -53061.6563 309.8803 -88430.5519 -52876.2256 308.8096 -12295.9776 -262.6771 455934.1180 10.6787 11.6257 SMD 734200 -9.5154 -10.171 1.86181 0 0 -265.813 PRESSURE: 734200 -11637.2 26.3022 277.095 26.3022 -11611.3 -26.8734 259.026 -21.5332 -13216.4 GPRESSURE: 734200 774.652 118.187 101.401 248.106 676.977 54.8574 27.5724 100.018 -1058.92 PRESSAVG: 734200 588.151 24.3721 104.39 24.3721 628.554 29.22 91.1736 30.2447 -1230.16 GPRESSAVG: 734200 597.412 21.6912 95.8848 32.0057 620.209 26.4711 102.525 35.701 -1223.46 ENERGY: 734200 6394.1868 12247.7086 4996.3693 256.1726 -113579.4659 1208.7708 1.7131 0.0000 35387.3995 -53087.1452 310.0424 -88474.5447 -52898.4049 309.7957 -12154.9649 130.9025 455860.0427 -4.4846 -1.9450 SMD 734300 -9.37586 -9.98703 1.77645 0 0 -259.952 PRESSURE: 734300 -11433.4 102.659 108.852 102.659 -11603.6 26.5817 93.014 41.3126 -13342.6 GPRESSURE: 734300 861.658 -139.299 69.843 -57.7006 668.994 -12.8265 88.6367 -129.251 -1165.32 PRESSAVG: 734300 712.283 13.9492 168.71 13.9492 625.734 18.1106 150.647 29.0278 -1237.39 GPRESSAVG: 734300 705.275 5.58613 163.17 12.0565 629.404 19.7166 142.727 23.9956 -1247 ENERGY: 734300 6388.8784 12315.2418 5056.5067 251.3924 -113577.7945 1181.8261 1.6234 0.0000 35306.9171 -53075.4086 309.3372 -88382.3257 -52887.5793 310.0464 -12126.5294 121.7791 456665.7084 33.5429 29.2253 SMD 734400 -9.59138 -10.4076 1.57329 0 0 -245.906 PRESSURE: 734400 -11971.5 79.0253 294.2 79.0253 -12108.3 268.525 278.775 282.338 -13864.4 GPRESSURE: 734400 375.604 208.511 280.341 14.1968 237.216 297.05 68.6258 399.954 -1519.47 PRESSAVG: 734400 739.632 150.563 52.3064 150.563 571.894 -56.2273 41.7392 -43.9051 -1357.92 GPRESSAVG: 734400 737.223 160.613 50.746 142.737 577.589 -57.0557 49.3794 -35.4475 -1362.02 ENERGY: 734400 6449.7498 12174.3743 5061.0435 241.2861 -113296.8980 1185.9329 1.8349 0.0000 35100.3624 -53082.3141 307.5275 -88182.6765 -52900.5567 309.4448 -12648.0848 -302.2177 457235.6133 -15.4650 -15.7377 SMD 734500 -9.23512 -10.0988 1.69104 0 0 -254.157 PRESSURE: 734500 -11427.4 196.43 193.37 196.43 -11725.9 -189.073 180.953 -185.112 -13709.7 GPRESSURE: 734500 750.448 248.348 59.6011 10.6012 328.821 52.0709 3.49879 -52.1771 -1644.62 PRESSAVG: 734500 814.345 65.3618 99.016 65.3618 547.581 25.1134 82.9554 32.2599 -1258.69 GPRESSAVG: 734500 819.7 59.4466 107.733 72.9434 536.231 21.2634 62.9863 35.2948 -1255.26 ENERGY: 734500 6352.4996 12191.7786 5114.3856 235.5576 -113532.3480 1191.9196 2.4118 0.0000 35299.8891 -53143.9062 309.2757 -88443.7952 -52952.6752 309.0217 -12287.6685 -188.4487 456411.8019 34.4134 33.5588 SMD 734600 -9.57011 -10.0307 1.80492 0 0 -262.138 PRESSURE: 734600 -10854.4 301.324 7.77909 301.324 -11314.2 -172.681 -6.3165 -154.433 -13026.6 GPRESSURE: 734600 1242.97 15.4302 57.629 27.2273 1156.85 -35.2229 -57.17 45.1774 -736.671 PRESSAVG: 734600 660.53 68.8029 -41.4137 68.8029 556.478 -6.46932 -52.7983 0.470967 -1196.22 GPRESSAVG: 734600 656.543 68.8463 -39.3283 71.9097 564.132 -3.2539 -39.7297 -0.754507 -1193.75 ENERGY: 734600 6332.8173 12258.5998 5048.7733 254.3572 -113824.2891 1458.7129 1.8998 0.0000 35294.0377 -53175.0912 309.2244 -88469.1289 -52983.4111 309.3272 -11731.7425 554.3837 456614.9804 6.9306 8.9747 SMD 734700 -9.92095 -10.0528 2.13877 0 0 -285.404 PRESSURE: 734700 -10984 -84.5913 -320.761 -84.5913 -11428.9 164.902 -329.276 174.272 -13011.7 GPRESSURE: 734700 860.394 -84.4307 -223.193 -59.4916 622.392 221.667 -269.798 291.734 -874.352 PRESSAVG: 734700 708.516 46.6023 121.636 46.6023 524.081 38.2637 109.271 52.3658 -1240.33 GPRESSAVG: 734700 705.912 44.0943 116.945 36.2618 524.932 40.7763 105.112 47.3222 -1239.17 ENERGY: 734700 6451.8697 12216.4490 5039.1632 235.6068 -113720.8291 1470.3878 1.7587 0.0000 35147.7894 -53157.8046 307.9431 -88305.5940 -52979.9135 309.0246 -11808.2034 202.8114 457132.8363 -2.5770 -2.7743 SMD 734800 -9.42203 -10.0397 2.20968 0 0 -290.4 PRESSURE: 734800 -11861.2 108.224 106.343 108.224 -11935.8 146.234 102.681 158.66 -13068.4 GPRESSURE: 734800 142.759 193.629 173.467 204.969 66.3573 178.201 13.2195 234.516 -1147.6 PRESSAVG: 734800 533.03 46.4469 24.357 46.4469 522.602 82.8815 19.9375 94.3998 -1079.54 GPRESSAVG: 734800 536.091 43.1815 21.0888 54.7588 516.807 82.0788 16.2467 95.147 -1083.05 ENERGY: 734800 6447.4056 12200.0422 5045.2936 253.9473 -113347.3301 1060.0074 1.7470 0.0000 35158.5362 -53180.3507 308.0372 -88338.8869 -52994.9331 308.4341 -12288.4615 -312.8284 457388.5772 -7.9706 -10.0506 SMD 734900 -9.17396 -10.0476 2.35016 0 0 -300.23 PRESSURE: 734900 -11241.7 213.618 4.09784 213.618 -11198.4 128.645 -10.8391 139.48 -13195 GPRESSURE: 734900 917.824 -12.0863 108.769 185.014 1169.55 190.474 4.36945 224.44 -949.574 PRESSAVG: 734900 571.402 18.72 25.3349 18.72 663.005 132.929 14.1495 144.211 -1134.45 GPRESSAVG: 734900 578.049 17.042 33.4196 24.5705 669.177 131.152 18.6049 146.019 -1142.49 ENERGY: 734900 6343.9529 12198.7740 5092.0909 244.0180 -113758.4166 1458.3904 3.3014 0.0000 35272.0646 -53145.8244 309.0319 -88417.8890 -52955.6820 308.7720 -11878.3611 379.2656 456612.3716 33.3182 34.9130 SMD 735000 -9.61485 -10.4031 2.3309 0 0 -298.961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 735000 -12225.5 -49.4735 65.3049 -49.4735 -11542.6 -133.447 62.0831 -129.893 -13567.6 GPRESSURE: 735000 80.8745 -243.131 -46.3848 -138.35 521.848 18.5434 -49.6439 58.5553 -1312.52 PRESSAVG: 735000 496.773 3.1464 -26.8602 3.1464 639.917 101.461 -36.2538 108.045 -1120.67 GPRESSAVG: 735000 493.591 -3.45597 -35.046 -3.3626 636.36 103.373 -27.0045 94.6311 -1116.15 TIMING: 735000 CPU: 17083.1, 0.0233344/step Wall: 17083.1, 0.0233344/step, 34.1266 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 735000 6363.7011 12219.4996 5051.0311 244.9793 -113453.6117 1105.4789 1.7821 0.0000 35289.6772 -53177.4624 309.1862 -88467.1396 -52991.5872 309.4731 -12445.2423 -236.6002 456540.6713 5.3408 4.6021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 735000 WRITING COORDINATES TO DCD FILE AT STEP 735000 WRITING COORDINATES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART VELOCITIES SMD 735100 -9.91594 -10.5102 2.18688 0 0 -289.024 PRESSURE: 735100 -11917.3 252.177 -10.4124 252.177 -11752.8 80.5012 -13.8132 79.5467 -13076.2 GPRESSURE: 735100 388.051 236.903 18.2929 130.913 264.95 48.1831 -42.7076 -97.2017 -1204.08 PRESSAVG: 735100 404.076 42.1317 52.5435 42.1317 730.199 77.0994 49.4582 79.8532 -1138.2 GPRESSAVG: 735100 409.955 61.5232 60.797 42.9183 730.694 74.8523 35.889 91.7772 -1143.01 ENERGY: 735100 6373.6309 12228.7279 5047.2677 257.9149 -113501.9602 1201.9726 2.1824 0.0000 35248.9770 -53141.2868 308.8296 -88390.2639 -52955.6137 308.9693 -12248.7608 -183.6931 457308.2479 -1.3087 -0.7868 SMD 735200 -9.6333 -10.4765 2.24779 0 0 -293.326 PRESSURE: 735200 -11850.9 162.037 -140.893 162.037 -11551.8 481.586 -140.248 483.253 -12999.2 GPRESSURE: 735200 639.363 391.257 63.7661 122.874 717.712 244.558 -150.908 233.898 -888.794 PRESSAVG: 735200 500.746 89.6692 -48.2099 89.6692 591.614 91.3809 -49.4914 91.7571 -1122.42 GPRESSAVG: 735200 494.865 91.2635 -54.2605 91.1452 597.29 85.0962 -43.4423 82.6423 -1112.91 ENERGY: 735200 6443.8301 12292.3758 5032.9828 235.7784 -113581.3944 1376.2593 2.5392 0.0000 34984.5067 -53213.1222 306.5125 -88197.6290 -53031.0357 308.7595 -12133.9489 156.0935 456542.3987 -10.0200 -6.9173 SMD 735300 -9.8108 -10.3754 1.88706 0 0 -268.332 PRESSURE: 735300 -11993.5 -67.9295 -224.951 -67.9295 -11211.8 167.368 -229.008 166.709 -12904.1 GPRESSURE: 735300 443.85 102.466 18.324 5.15621 756.12 31.1594 -146.55 -30.6541 -902.074 PRESSAVG: 735300 470.309 45.0675 38.8388 45.0675 674.945 17.2977 36.8916 17.6218 -1124.18 GPRESSAVG: 735300 474.535 45.2643 42.899 41.5076 676.587 27.1719 35.5882 19.0245 -1125.14 ENERGY: 735300 6355.6850 12132.2539 5031.4929 259.1482 -113467.8707 1341.5693 3.7455 0.0000 35152.9315 -53191.0446 307.9881 -88343.9761 -53003.8047 308.5127 -12036.4793 99.2986 456273.3199 7.0232 8.6610 SMD 735400 -9.56517 -10.2398 1.69756 0 0 -255.235 PRESSURE: 735400 -11487.7 -35.4004 -327.827 -35.4004 -11278 127.743 -327.721 124.818 -12564.9 GPRESSURE: 735400 908.456 -67.9092 -290.177 -41.109 1011.3 133.191 -117.888 -60.397 -737.629 PRESSAVG: 735400 464.41 10.4271 -89.0286 10.4271 707.17 135.471 -95.0922 133.771 -1110.93 GPRESSAVG: 735400 460.847 -3.5549 -89.1702 3.03063 698.593 128.636 -101.758 150.455 -1112.02 ENERGY: 735400 6240.6635 12343.1406 5016.0443 252.9513 -113960.3850 1540.7529 2.1014 0.0000 35388.5299 -53176.2012 310.0523 -88564.7311 -52992.1153 309.2502 -11776.8606 394.0429 455677.3565 20.2176 15.8059 SMD 735500 -9.48922 -10.211 1.72047 0 0 -256.897 PRESSURE: 735500 -11932.3 -421.137 -233.159 -421.137 -12135.9 -155.326 -238.648 -151.675 -12633.4 GPRESSURE: 735500 665.105 -99.1024 -31.9813 -142.616 414.891 -110.182 -57.5685 -152.693 -818.346 PRESSAVG: 735500 537.277 40.7265 52.238 40.7265 626.873 68.41 50.9693 70.4393 -1128.96 GPRESSAVG: 735500 539.546 45.1673 56.9068 42.9051 628.649 74.4619 52.0388 60.0707 -1130.45 ENERGY: 735500 6309.4097 12158.3307 5063.1844 251.8449 -113415.9172 1255.4853 1.7977 0.0000 35188.9380 -53186.9265 308.3036 -88375.8645 -52998.3062 309.6400 -12233.8886 87.2166 457077.5710 11.7314 12.5808 SMD 735600 -9.22739 -10.1551 1.44615 0 0 -237.906 PRESSURE: 735600 -11686.8 64.6076 81.7363 64.6076 -11189.4 124.14 86.0185 127.489 -12800.3 GPRESSURE: 735600 809.188 -68.7458 143.98 -63.3801 872.667 226.745 28.3744 164.83 -777.953 PRESSAVG: 735600 450.444 2.93304 25.0898 2.93304 526.557 14.4635 25.5944 18.1947 -991.908 GPRESSAVG: 735600 445.289 5.79524 11.6754 3.17746 522.982 1.92758 32.2371 25.9015 -989.829 ENERGY: 735600 6411.3687 12130.2670 5027.7840 267.3233 -113587.4082 1336.0928 1.3692 0.0000 35167.6007 -53245.6024 308.1166 -88413.2032 -53060.9450 307.9008 -11892.1732 301.3009 457073.0549 -4.9687 -7.1858 SMD 735700 -9.30893 -10.2862 1.82322 0 0 -264.174 PRESSURE: 735700 -11642.3 40.484 91.0819 40.484 -11728.7 157.255 84.9152 166.432 -13022.4 GPRESSURE: 735700 526.429 -124.652 92.3535 -126.524 442.699 154.925 57.4638 202.292 -918.469 PRESSAVG: 735700 628.345 66.9709 106.539 66.9709 382.584 63.2272 104.069 70.4752 -1016.15 GPRESSAVG: 735700 625.334 68.8884 111.873 66.3074 385.516 62.6219 104.621 73.0052 -1016.54 ENERGY: 735700 6319.9548 12181.2685 5017.8784 263.1352 -113579.7212 1277.2741 1.1837 0.0000 35306.8226 -53212.2038 309.3364 -88519.0265 -53022.7496 308.2646 -12131.1135 16.8864 456811.0904 -1.7400 -1.8970 SMD 735800 -9.77131 -10.1942 1.26472 0 0 -225.44 PRESSURE: 735800 -11733.3 233.588 281.927 233.588 -11996.3 370.129 277.505 365.086 -12948.1 GPRESSURE: 735800 428.888 36.6397 266.561 52.1356 432.056 283.178 218.73 293.812 -921.192 PRESSAVG: 735800 568.499 63.44 -17.4864 63.44 463.583 69.4255 -21.8908 69.381 -1033.68 GPRESSAVG: 735800 572.689 67.0755 -20.4129 59.144 466.995 74.5612 -26.0029 54.5181 -1034.21 ENERGY: 735800 6394.8365 12194.3259 5031.4767 245.7794 -113494.9360 1246.7056 1.6791 0.0000 35167.4520 -53212.6809 308.1153 -88380.1329 -53026.4242 308.9259 -12225.9000 -20.0829 456686.8590 -0.5337 1.8248 SMD 735900 -9.42936 -10.2758 1.96388 0 0 -274.086 PRESSURE: 735900 -11680.1 412.191 -81.9803 412.191 -12474.6 443.072 -83.7141 437.022 -13126.7 GPRESSURE: 735900 520.948 137.588 36.9428 221.417 -6.18386 381.047 85.4213 408.247 -1406.12 PRESSAVG: 735900 595.806 38.356 -88.3051 38.356 463.571 89.4745 -91.488 84.0032 -1053.56 GPRESSAVG: 735900 599.137 39.548 -80.7949 43.4013 467.897 88.4427 -100.726 91.3725 -1054.06 ENERGY: 735900 6442.5348 12253.3284 5079.8942 246.9919 -113276.4674 1164.4847 2.3611 0.0000 34968.5025 -53118.3699 306.3723 -88086.8723 -52936.0892 309.1974 -12427.1704 -297.1201 457026.1512 1.9387 4.3245 SMD 736000 -9.43639 -10.1966 1.69615 0 0 -255.554 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 736000 -12617.3 26.2236 -419.417 26.2236 -11665.8 350.805 -422.304 349.758 -13674.1 GPRESSURE: 736000 28.9249 80.0127 -247.789 74.9975 421.107 75.8935 -220.661 315.283 -1464.94 PRESSAVG: 736000 485.106 -31.7481 93.6449 -31.7481 608.605 61.2164 94.8202 58.0259 -1146.22 GPRESSAVG: 736000 488.829 -27.0693 93.4078 -27.1539 598.287 63.0512 109.536 55.9757 -1141.23 TIMING: 736000 CPU: 17106.4, 0.0233098/step Wall: 17106.4, 0.0233098/step, 34.0841 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 736000 6469.9531 12134.8658 5021.3595 242.7188 -113298.3434 1082.1331 1.0659 0.0000 35379.9674 -52966.2796 309.9773 -88346.2471 -52785.5779 309.3763 -12652.4005 -338.3024 456395.3401 -17.5038 -18.0381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 736000 WRITING COORDINATES TO DCD FILE AT STEP 736000 WRITING COORDINATES TO RESTART FILE AT STEP 736000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 736000 FINISHED WRITING RESTART VELOCITIES SMD 736100 -9.6341 -10.3018 1.7908 0 0 -262.2 PRESSURE: 736100 -11476.6 233.67 -205.771 233.67 -11734.8 76.6365 -208.359 81.6536 -13750.5 GPRESSURE: 736100 440.628 -2.02015 -124.432 -105.66 288.399 91.6389 -172.249 -53.0227 -1558.63 PRESSAVG: 736100 601.987 -27.8556 10.9379 -27.8556 524.317 109.355 6.87769 112.722 -1087.09 GPRESSAVG: 736100 592.232 -37.6133 11.1613 -16.0154 531.287 112.679 2.2843 108.852 -1090.66 ENERGY: 736100 6496.4379 12163.0846 5058.6238 239.1847 -113244.7953 1083.5004 0.7810 0.0000 35131.6304 -53071.5526 307.8015 -88203.1830 -52893.8539 308.9863 -12320.6130 -276.5344 455133.8323 13.0729 10.9522 SMD 736200 -9.49966 -10.3652 1.75823 0 0 -260.006 PRESSURE: 736200 -11402.6 126.712 -22.6657 126.712 -11218.4 114.997 -36.4993 118.187 -13278.6 GPRESSURE: 736200 601.932 -31.1949 52.318 -151.631 801.885 181.141 54.4874 66.2832 -1049.31 PRESSAVG: 736200 582.278 2.94996 139.435 2.94996 466.522 57.2822 129.988 60.0739 -1112.51 GPRESSAVG: 736200 586.593 -7.92263 142.942 4.12027 464.951 51.8892 129.196 59.9688 -1112.66 ENERGY: 736200 6443.3184 12285.3254 5027.5100 248.0571 -113375.0210 1220.8588 0.8866 0.0000 35127.6477 -53021.4171 307.7666 -88149.0648 -52840.9133 308.9784 -11966.5170 118.1674 455650.3717 -21.2371 -20.3718 LDB: ============= START OF LOAD BALANCING ============== 17155.4 LDB: ============== END OF LOAD BALANCING =============== 17155.4 SMD 736300 -9.54013 -10.4053 1.62176 0 0 -250.594 PRESSURE: 736300 -11346.8 59.5224 66.1454 59.5224 -11625.7 -716.808 54.6006 -705.133 -13944.5 GPRESSURE: 736300 970.527 -90.6873 -20.8548 -77.6841 789.471 -380.121 -140.196 -395.944 -1130.48 PRESSAVG: 736300 553.064 -18.8439 95.9016 -18.8439 623.367 -82.1403 84.4254 -72.3341 -1213.76 GPRESSAVG: 736300 557.495 2.6106 96.2231 -39.5096 616.113 -72.9057 94.897 -70.4001 -1205.45 ENERGY: 736300 6435.1291 12252.9090 5022.9682 240.7962 -113420.5301 1239.4331 1.7093 0.0000 35186.2128 -53041.3723 308.2797 -88227.5851 -52854.4177 308.5245 -12305.6647 209.8410 455398.9025 -12.4427 -10.6134 LDB: ============= START OF LOAD BALANCING ============== 17157.7 LDB: TIME 17157.7 LOAD: AVG 1.5359 MAX 1.59306 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25423 LDB: TIME 17157.7 LOAD: AVG 1.5359 MAX 1.59306 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25423 LDB: ============== END OF LOAD BALANCING =============== 17157.8 SMD 736400 -9.55168 -10.2289 1.95015 0 0 -273.48 PRESSURE: 736400 -11907.8 -34.9916 236.053 -34.9916 -12069.7 -518.952 228.308 -519.227 -13445.6 GPRESSURE: 736400 375.762 -39.2255 -20.4953 41.5257 424.413 -222.396 160.246 -316.452 -1364.67 PRESSAVG: 736400 618.219 80.2817 121.693 80.2817 578.298 -41.4843 114.727 -36.8204 -1156.17 GPRESSAVG: 736400 622.804 77.0736 109.385 91.738 584.185 -42.117 113.036 -43.8958 -1164.31 ENERGY: 736400 6428.6050 12167.6822 5093.9949 228.9280 -113157.0398 1045.7824 1.9276 0.0000 35203.6701 -52986.4496 308.4327 -88190.1197 -52798.3873 309.6424 -12474.3711 -188.1639 455851.1789 13.4498 14.2276 SMD 736500 -9.5536 -10.5554 1.9149 0 0 -271.1 PRESSURE: 736500 -11331.3 31.6219 11.2665 31.6219 -11128 218.563 12.2605 204.333 -12971.3 GPRESSURE: 736500 993.821 33.7445 119.926 66.5075 1004.16 120.145 -17.3783 233.82 -831.393 PRESSAVG: 736500 569.871 52.9476 226.688 52.9476 586.506 19.6028 227.314 9.69438 -1261.77 GPRESSAVG: 736500 564.799 61.0415 229.268 49.9927 587.126 17.1841 220.732 14.4829 -1264.7 ENERGY: 736500 6282.6823 12298.7901 5059.4088 258.6580 -113104.1878 896.2891 2.7668 0.0000 35376.2639 -52929.3288 309.9448 -88305.5926 -52732.8582 309.4814 -11810.2046 388.8615 455625.9945 -35.1320 -37.5906 SMD 736600 -9.63714 -10.6248 1.74408 0 0 -259.301 PRESSURE: 736600 -11664.4 -30.4475 26.4386 -30.4475 -11330.7 -161.368 24.3422 -171.705 -12981.9 GPRESSURE: 736600 853.876 31.0973 129.166 121.887 835.743 -185.019 132.436 -160.786 -733.308 PRESSAVG: 736600 462.643 58.6167 84.6768 58.6167 632.583 16.1623 79.6517 -0.508077 -1097.13 GPRESSAVG: 736600 457.964 49.5488 91.1909 57.6344 628.817 9.32688 90.0731 -0.558516 -1079.07 ENERGY: 736600 6419.4744 12216.7475 5056.9681 233.0447 -113554.6016 1379.0749 1.9002 0.0000 35383.0022 -52864.3895 310.0039 -88247.3917 -52679.1675 310.5147 -11992.3145 318.7705 454675.8195 -0.6346 2.5702 SMD 736700 -9.66327 -10.3661 1.79029 0 0 -262.581 PRESSURE: 736700 -11524.9 -84.2764 255.601 -84.2764 -11253.6 -213.78 263.72 -229.693 -12721.8 GPRESSURE: 736700 738.04 -45.976 173.915 92.4956 534.56 -218.461 149.169 -147.658 -1039.96 PRESSAVG: 736700 584.301 29.0549 126.936 29.0549 631.404 -102.768 131.279 -110.671 -1163.78 GPRESSAVG: 736700 583.892 30.9826 115.172 26.8592 621.787 -98.5659 127.712 -95.3521 -1170.91 ENERGY: 736700 6346.8953 12220.7597 5059.0024 238.3312 -113301.6623 1127.6424 2.5443 0.0000 35505.9200 -52800.5670 311.0808 -88306.4870 -52610.5951 311.2113 -11833.4274 77.5462 457121.6637 17.3070 11.5902 SMD 736800 -9.59994 -10.4091 1.52475 0 0 -244.201 PRESSURE: 736800 -11373.5 -97.3008 324.148 -97.3008 -11470.2 -100.927 329.949 -110.317 -13154.7 GPRESSURE: 736800 1061.73 54.3693 122.37 35.9004 729.084 -167.474 356.538 -44.5067 -1087.57 PRESSAVG: 736800 516.769 129.182 75.667 129.182 638.386 24.6638 84.2918 12.1545 -1208.43 GPRESSAVG: 736800 513.162 117.038 83.7764 136.25 653.541 24.3367 83.6138 2.47899 -1218.3 ENERGY: 736800 6460.4805 12202.0926 5036.9002 263.8277 -113449.2766 1395.6637 2.4004 0.0000 35285.3045 -52802.6072 309.1479 -88087.9116 -52617.1753 309.7032 -11999.4635 234.4165 456609.4560 -17.7571 -17.2009 SMD 736900 -9.76837 -10.1575 1.69897 0 0 -256.375 PRESSURE: 736900 -11696.7 0.234755 -140.158 0.234755 -11731.3 111.769 -143.297 107.965 -13836.5 GPRESSURE: 736900 677.822 77.6754 -20.186 -3.88555 376.326 93.6823 -4.35355 34.666 -1780.63 PRESSAVG: 736900 577.769 80.6512 -2.20285 80.6512 616.396 11.6337 -0.985081 7.96556 -1196.35 GPRESSAVG: 736900 584.218 85.1224 0.276918 78.6858 615.702 13.691 -2.26764 5.27986 -1192 ENERGY: 736900 6453.0547 12270.8750 5036.4376 247.3973 -113290.0823 1176.2667 0.7242 0.0000 35315.8258 -52789.5010 309.4153 -88105.3268 -52598.3686 310.4882 -12421.4689 -242.1616 456775.6042 -0.7273 2.6397 SMD 737000 -9.58978 -10.6486 1.43889 0 0 -238.375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 737000 -10612.2 27.8419 52.8642 27.8419 -11526.2 -63.5385 56.8244 -76.5054 -12783.2 GPRESSURE: 737000 1264.31 -32.4386 56.5749 -26.5713 836.421 69.4738 146.106 -241.824 -697.964 PRESSAVG: 737000 661.044 -2.41548 -41.1644 -2.41548 593.509 -55.6414 -43.5323 -62.2202 -1221.59 GPRESSAVG: 737000 650.784 0.472148 -37.1584 -1.55845 592.479 -59.2658 -53.9152 -58.5178 -1217.64 TIMING: 737000 CPU: 17129.6, 0.0232146/step Wall: 17129.6, 0.0232146/step, 33.9384 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 737000 6412.9515 12207.3880 5130.2801 259.1446 -113419.7672 1282.6907 0.6752 0.0000 35219.7448 -52906.8923 308.5735 -88126.6372 -52715.9719 310.3880 -11640.5499 467.5903 456123.4332 10.9889 8.5404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 737000 WRITING COORDINATES TO DCD FILE AT STEP 737000 WRITING COORDINATES TO RESTART FILE AT STEP 737000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 737000 FINISHED WRITING RESTART VELOCITIES SMD 737100 -9.50597 -10.3456 1.66987 0 0 -254.492 PRESSURE: 737100 -12115.8 -135.514 -31.7487 -135.514 -11961.8 364.237 -31.8297 366.648 -13630.4 GPRESSURE: 737100 293.674 -16.3164 2.15453 -47.271 433.194 125.447 -50.0739 344.212 -1335.14 PRESSAVG: 737100 705.335 49.6868 -7.9019 49.6868 533.082 91.1257 -5.78304 88.2376 -1186.32 GPRESSAVG: 737100 709.574 45.2001 -11.1767 45.2191 533.69 93.1896 3.64001 93.6592 -1189.85 ENERGY: 737100 6330.6520 12319.8624 5131.1224 231.7500 -113548.2311 1233.0352 1.4345 0.0000 35418.1743 -52882.2002 310.3120 -88300.3745 -52695.3554 309.8082 -12569.3307 -202.7578 456838.6245 17.3662 17.8062 SMD 737200 -9.75684 -10.5293 1.76204 0 0 -260.966 PRESSURE: 737200 -11368.2 -58.9529 4.49606 -58.9529 -11324.3 340.495 -0.573246 341.182 -13240.3 GPRESSURE: 737200 956.514 -149.478 -13.1994 -27.1068 1027.01 154.033 127.803 458.244 -861.256 PRESSAVG: 737200 671.742 10.5716 -2.84846 10.5716 655.139 106.942 0.70082 103.328 -1320.15 GPRESSAVG: 737200 679.69 10.7171 1.4127 5.87671 655.299 109.56 -4.00995 94.4935 -1317.08 ENERGY: 737200 6444.7276 12242.9055 5104.4865 253.7250 -113718.8559 1540.5755 1.4676 0.0000 35177.0134 -52953.9549 308.1991 -88130.9682 -52771.6576 310.1580 -11977.5852 374.0883 456048.4186 2.2426 5.9702 SMD 737300 -9.72372 -10.4268 1.67681 0 0 -255.113 PRESSURE: 737300 -11868.4 221.031 -94.2984 221.031 -11513.2 -342.185 -95.0228 -340.171 -13728.5 GPRESSURE: 737300 293.704 167.873 -64.9808 338.141 720.855 -270.116 165.054 -278.108 -1796.98 PRESSAVG: 737300 516.885 -25.358 71.5677 -25.358 707.361 27.7926 70.0789 26.8407 -1272.48 GPRESSAVG: 737300 507.357 -19.1063 62.2637 -19.23 706.511 28.7399 71.9424 27.5867 -1276.2 ENERGY: 737300 6454.8549 12262.9068 5096.6101 236.4157 -113221.1483 1110.1039 1.0604 0.0000 35157.5938 -52901.6028 308.0290 -88059.1966 -52709.9441 309.4884 -12370.0456 -260.8055 457413.3019 -16.0796 -20.7788 SMD 737400 -9.72273 -10.4255 1.78776 0 0 -262.892 PRESSURE: 737400 -11210.6 -14.6814 195.811 -14.6814 -11030.4 238.228 181.172 243.11 -13208.4 GPRESSURE: 737400 980.433 -4.74916 326.044 53.0801 1391.31 104.035 330.584 93.3545 -1075.48 PRESSAVG: 737400 588.538 22.8104 -48.1713 22.8104 751.638 -42.0518 -56.719 -36.7365 -1270.9 GPRESSAVG: 737400 590.864 15.8452 -57.7291 21.6424 746.887 -40.9637 -57.7596 -33.3462 -1270.15 ENERGY: 737400 6447.8537 12255.9637 5099.5022 263.3496 -113554.3009 1378.1372 2.4611 0.0000 35240.4493 -52866.5841 308.7549 -88107.0334 -52688.0189 309.3125 -11816.4499 432.0875 455559.8590 23.0932 22.5327 SMD 737500 -9.59484 -10.3304 1.94458 0 0 -273.857 PRESSURE: 737500 -11868 41.8846 -415.231 41.8846 -11390.5 235.184 -427.182 234.743 -14430.3 GPRESSURE: 737500 89.9713 86.0318 -388.938 58.0294 402.935 194.382 -372.008 53.4954 -2262.15 PRESSAVG: 737500 621.84 -26.9871 -49.3651 -26.9871 727.093 64.5328 -63.2059 65.7516 -1338.33 GPRESSAVG: 737500 626.887 -20.9256 -40.3145 -23.253 721.475 64.159 -54.8566 66.5811 -1337.26 ENERGY: 737500 6409.2424 12247.2101 5078.2107 241.5151 -113377.4012 1116.3112 1.1614 0.0000 35341.5043 -52942.2460 309.6403 -88283.7502 -52760.2069 310.1144 -12562.9263 -589.7462 456682.7490 3.5333 3.6994 SMD 737600 -9.75643 -10.409 1.69452 0 0 -256.552 PRESSURE: 737600 -11675.8 216.79 90.733 216.79 -10962.4 79.4005 87.5876 78.1816 -13555.6 GPRESSURE: 737600 385.127 -65.7435 1.48308 215.387 827.471 229.786 -196.442 51.3081 -1433.37 PRESSAVG: 737600 584.002 49.1394 -114.395 49.1394 722.187 0.343139 -123.067 -1.18744 -1322.62 GPRESSAVG: 737600 582.931 35.6931 -121.08 41.6269 729.212 2.64349 -116.183 -0.876683 -1323.33 ENERGY: 737600 6328.3274 12226.2287 5094.3488 242.0053 -113281.3665 1009.8315 1.4082 0.0000 35415.4887 -52963.7280 310.2885 -88379.2166 -52774.8233 309.0234 -12064.5995 -73.5902 456959.5308 -5.4780 -3.7284 SMD 737700 -9.6406 -10.6069 1.77277 0 0 -262.059 PRESSURE: 737700 -11594.4 454.362 134.801 454.362 -11347 -248.291 132.247 -254.518 -13841.2 GPRESSURE: 737700 802.195 208.943 102.392 413.923 918.903 -135.534 120.979 -247.829 -1404.08 PRESSAVG: 737700 614.941 25.4984 -56.8723 25.4984 737.309 -17.6597 -55.7189 -22.7137 -1369.95 GPRESSAVG: 737700 613.739 34.8312 -51.3698 21.2204 735.228 -14.6397 -62.2103 -20.5171 -1363.33 ENERGY: 737700 6454.9786 12241.5965 5073.1345 236.2848 -113520.2247 1280.4485 1.8207 0.0000 35281.3590 -52950.6022 309.1133 -88231.9612 -52763.7623 309.9772 -12260.8669 105.6711 456269.8429 -5.8986 -4.7867 SMD 737800 -9.41428 -10.3946 1.83253 0 0 -266.281 PRESSURE: 737800 -12217.9 241.926 -130.977 241.926 -11497.3 -110.371 -131.918 -130.461 -14203.9 GPRESSURE: 737800 -8.57221 232.896 -73.5146 72.0712 441.64 -158.805 -111.037 -130.976 -1839.05 PRESSAVG: 737800 701.236 82.5935 -38.9227 82.5935 647.185 54.2763 -39.8312 42.8373 -1295.1 GPRESSAVG: 737800 693.239 82.9443 -39.4744 90.2369 651.604 42.4774 -32.9799 42.1747 -1293.92 ENERGY: 737800 6475.0532 12254.9757 5061.3942 241.7755 -113146.6138 1033.6151 2.7183 0.0000 35125.4202 -52951.6616 307.7471 -88077.0818 -52768.8281 309.8422 -12639.7140 -468.6594 456897.4998 17.7729 16.9759 SMD 737900 -9.66203 -10.4048 1.68214 0 0 -255.901 PRESSURE: 737900 -11278.7 -112.213 -118.397 -112.213 -11228.7 41.3545 -127.719 27.8321 -13034.9 GPRESSURE: 737900 852.084 -158.826 -117.502 -46.669 906.615 -171.052 -86.3206 -59.5743 -782.062 PRESSAVG: 737900 578.301 -13.6818 -54.7568 -13.6818 586.82 -13.2245 -63.0306 -28.3689 -1163.62 GPRESSAVG: 737900 587.961 -10.4286 -57.3734 -9.67381 588.845 -5.85204 -71.8402 -39.2426 -1168.6 ENERGY: 737900 6381.1105 12381.5154 5108.6003 245.5824 -113722.1916 1448.4895 2.3638 0.0000 35182.6230 -52971.9067 308.2483 -88154.5297 -52791.0016 309.7515 -11847.4323 325.5457 455394.8272 0.5006 2.7340 SMD 738000 -9.46925 -10.3218 2.20277 0 0 -292.143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 738000 -11803.9 110.57 -327.108 110.57 -11365 77.5804 -344.036 71.7217 -13123.7 GPRESSURE: 738000 578.402 140.072 -115.905 62.9272 899.157 -157.734 -15.4278 -92.9724 -754.945 PRESSAVG: 738000 560.123 127.227 -64.8372 127.227 610.688 -92.1304 -73.6672 -106.684 -1173.73 GPRESSAVG: 738000 556.089 128.76 -59.3454 123.445 612.947 -90.5971 -82.426 -93.8071 -1170.26 TIMING: 738000 CPU: 17152.7, 0.0231253/step Wall: 17152.7, 0.0231253/step, 33.8015 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 738000 6469.8483 12228.5001 5027.3667 233.7878 -113588.5736 1523.3999 2.9392 0.0000 35199.9255 -52902.8062 308.3999 -88102.7317 -52720.7636 309.2400 -12097.5239 240.8713 457501.5869 -0.9721 -0.4070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 738000 WRITING COORDINATES TO DCD FILE AT STEP 738000 WRITING COORDINATES TO RESTART FILE AT STEP 738000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 738000 FINISHED WRITING RESTART VELOCITIES SMD 738100 -9.45535 -10.3662 2.17938 0 0 -290.587 PRESSURE: 738100 -11804.2 -263.379 -280.818 -263.379 -11359.5 584.439 -293.749 585.796 -13298.3 GPRESSURE: 738100 826.115 -85.0837 -296.613 -134.334 1143.53 352.623 -161.551 237.222 -960.459 PRESSAVG: 738100 490.962 18.5304 -62.3376 18.5304 591.05 142.876 -75.5427 142.851 -1113.29 GPRESSAVG: 738100 488.716 17.3961 -65.3196 8.65474 588.776 133.387 -78.6276 146.298 -1123.34 ENERGY: 738100 6379.9565 12155.9570 5131.3701 219.8807 -113856.5188 1782.5088 2.2716 0.0000 35263.8858 -52920.6884 308.9602 -88184.5742 -52738.4798 309.3772 -12153.9810 336.3952 456958.2562 -10.4260 -15.2834 SMD 738200 -9.44178 -10.4067 2.42989 0 0 -308.062 PRESSURE: 738200 -11198.1 22.306 -478.038 22.306 -11915.2 7.62626 -500.678 5.81736 -13245.1 GPRESSURE: 738200 826.877 -181.14 -249.83 -48.1331 501.791 8.91977 -102.298 43.4188 -1081.84 PRESSAVG: 738200 644.999 -74.7199 -34.9855 -74.7199 721.353 17.727 -51.8339 18.4341 -1271.44 GPRESSAVG: 738200 646.755 -73.9123 -32.8573 -72.6473 714.657 18.0324 -47.6438 7.98676 -1274.36 ENERGY: 738200 6400.7816 12275.7631 5057.9568 272.5699 -113400.5154 1205.1904 3.9464 0.0000 35352.3152 -52831.9919 309.7350 -88184.3072 -52644.4100 310.0617 -12119.4774 82.2743 456888.7559 31.6383 29.0163 SMD 738300 -9.60462 -9.95642 1.91795 0 0 -272.563 PRESSURE: 738300 -11573.8 31.4943 -8.23141 31.4943 -11694.2 298.242 -30.8859 299.931 -13025.6 GPRESSURE: 738300 565.901 -117.199 -8.70884 81.9698 450.978 277.135 -16.4751 244.097 -944.186 PRESSAVG: 738300 614.99 55.0603 -69.6382 55.0603 587.354 48.3782 -93.9021 48.4316 -1267.01 GPRESSAVG: 738300 614.202 46.0831 -81.1061 66.4552 590.824 54.2326 -85.9215 54.1617 -1264.13 ENERGY: 738300 6448.0437 12329.5448 5049.4579 255.3308 -113699.6167 1378.3963 3.1856 0.0000 35353.8962 -52881.7614 309.7489 -88235.6576 -52700.8365 309.6172 -12097.8570 24.2310 457113.1598 -21.5556 -19.7016 SMD 738400 -9.64202 -10.2277 1.79012 0 0 -263.751 PRESSURE: 738400 -11962.6 46.5867 -7.55341 46.5867 -11666.3 425.744 -31.1855 429.708 -13060.5 GPRESSURE: 738400 435.352 -3.45402 -165.167 91.878 443.539 232.389 -240.109 88.8635 -1124.32 PRESSAVG: 738400 647.148 -25.669 -108.856 -25.669 499.749 92.514 -132.713 94.3983 -1053.92 GPRESSAVG: 738400 653.488 -26.032 -99.6668 -22.4675 499.153 92.3576 -139.848 84.878 -1058.14 ENERGY: 738400 6416.3159 12240.1661 5063.6671 232.4423 -113584.5320 1450.9097 2.8078 0.0000 35297.7729 -52880.4503 309.2571 -88178.2232 -52694.5103 310.3531 -12229.8036 -81.8091 456931.0060 30.9934 31.4994 SMD 738500 -9.63191 -10.4689 1.82264 0 0 -266.08 PRESSURE: 738500 -11373.3 65.0509 24.6449 65.0509 -11396.8 -46.5819 4.47103 -41.0764 -12841.5 GPRESSURE: 738500 811.99 173.252 -21.7388 49.3056 692.315 -9.774 -142.598 20.0244 -881.617 PRESSAVG: 738500 580.131 19.5125 37.6518 19.5125 553.756 105.344 16.4618 109.947 -1074.49 GPRESSAVG: 738500 574.83 18.6978 34.527 14.3368 546.561 101.322 7.6727 96.7378 -1067.81 ENERGY: 738500 6363.5696 12117.2488 5103.7010 239.5120 -113487.3597 1386.3611 3.5961 0.0000 35264.6679 -53008.7031 308.9671 -88273.3710 -52821.0619 309.4040 -11870.5491 207.5627 457089.9707 19.7981 17.8607 SMD 738600 -9.33847 -10.1941 2.03842 0 0 -281.141 PRESSURE: 738600 -11670.7 145.083 254.464 145.083 -11231.3 202.969 233.304 201.702 -13099.5 GPRESSURE: 738600 641.938 195.121 100.272 258.71 756.797 55.9737 175.501 -34.0409 -1220.36 PRESSAVG: 738600 649.162 58.3484 -0.0159547 58.3484 548.112 5.90751 -19.9055 7.19239 -1195.91 GPRESSAVG: 738600 648.373 57.8032 11.5527 55.8519 557.821 -1.30091 -10.223 26.2128 -1194.65 ENERGY: 738600 6370.4783 12289.8829 5084.0470 245.0856 -113181.2824 1059.7066 3.5357 0.0000 35119.1017 -53009.4447 307.6917 -88128.5464 -52825.4179 308.9546 -12000.5031 59.4574 457134.5178 0.4538 3.8487 SMD 738700 -9.2145 -10.2458 1.54882 0 0 -247.194 PRESSURE: 738700 -11440.3 84.1479 291.45 84.1479 -11303 283.179 284.4 275.869 -12346.6 GPRESSURE: 738700 1171.69 190.804 33.9084 85.4223 844.899 151.046 298.083 62.2183 -491.095 PRESSAVG: 738700 639.413 -31.2451 73.9605 -31.2451 538.004 2.3496 60.5722 -2.23081 -1160.65 GPRESSAVG: 738700 645.305 -30.973 65.6169 -28.4045 538.935 9.58886 57.7589 -13.0725 -1162.65 ENERGY: 738700 6313.9433 12186.3047 5069.3851 228.1989 -113820.7029 1474.8226 3.4276 0.0000 35468.9286 -53075.6921 310.7567 -88544.6207 -52890.7582 309.3162 -11696.6198 508.4987 456172.2358 5.5890 7.1959 SMD 738800 -10.0214 -10.0947 1.72084 0 0 -259.215 PRESSURE: 738800 -11264.1 -94.0412 25.7946 -94.0412 -12117.2 66.3842 15.792 60.2198 -13278.4 GPRESSURE: 738800 1053.15 32.1778 205.358 -74.0026 432.865 -34.9021 -65.3141 -138.274 -1159.8 PRESSAVG: 738800 645.154 17.5649 90.3999 17.5649 545.458 189.773 80.5633 184.291 -1223.15 GPRESSAVG: 738800 647.863 30.8197 84.4247 19.9249 549.294 189.888 87.2661 190.989 -1226.6 ENERGY: 738800 6399.2621 12231.7305 5044.7600 250.7076 -113576.3225 1256.7788 2.7397 0.0000 35309.7355 -53080.6082 309.3619 -88390.3437 -52888.0950 309.6798 -12219.8956 108.7389 456679.2436 -10.8470 -9.8132 SMD 738900 -9.79946 -10.1636 1.31353 0 0 -230.985 PRESSURE: 738900 -11244.6 -89.5498 -1.38118 -89.5498 -12002.7 489.365 -7.12718 474.033 -13373.7 GPRESSURE: 738900 827.537 -254.759 111.817 -65.8611 472.91 133.109 127.607 192.684 -1067.28 PRESSAVG: 738900 599.307 32.4618 -16.8696 32.4618 516.111 107.332 -21.1272 94.5904 -1165.17 GPRESSAVG: 738900 587.459 13.9064 -18.742 32.5062 516.423 105.387 -20.8707 112.178 -1156.42 ENERGY: 738900 6383.1011 12239.4677 5061.7134 243.3973 -113541.9600 1220.6649 1.5515 0.0000 35266.6237 -53125.4404 308.9842 -88392.0641 -52947.1570 309.9586 -12206.9630 77.7211 456825.3804 -16.5853 -17.5126 SMD 739000 -9.54842 -10.4251 1.64061 0 0 -253.78 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 739000 -11636.1 -56.6961 -61.3238 -56.6961 -12346.9 380.27 -70.2962 361.877 -13728.1 GPRESSURE: 739000 428.392 16.8955 -97.4925 -116.82 261.817 361.259 -220.287 240.481 -1342.06 PRESSAVG: 739000 624.228 52.5071 -60.1185 52.5071 641.199 171.746 -70.444 155.41 -1144.51 GPRESSAVG: 739000 623.988 58.6848 -51.2515 47.542 634.614 172.833 -69.1592 139.336 -1151.22 TIMING: 739000 CPU: 17175.8, 0.0231324/step Wall: 17175.8, 0.0231324/step, 33.8054 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 739000 6403.4231 12202.7894 5042.0263 243.1996 -113529.9905 1244.0190 2.4572 0.0000 35202.2877 -53189.7882 308.4206 -88392.0758 -52995.8505 309.6085 -12570.3620 -217.2821 456785.8957 40.3046 35.7952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 739000 WRITING COORDINATES TO DCD FILE AT STEP 739000 WRITING COORDINATES TO RESTART FILE AT STEP 739000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 739000 FINISHED WRITING RESTART VELOCITIES SMD 739100 -9.55795 -10.4598 1.34935 0 0 -233.613 PRESSURE: 739100 -11518.3 -64.0074 -208.744 -64.0074 -11905.4 200.924 -213.197 188.454 -14050.1 GPRESSURE: 739100 246.452 45.5916 -208.691 29.0522 478.787 334.346 -288.468 216.529 -1402.97 PRESSAVG: 739100 628.666 -46.3634 -136.577 -46.3634 438.965 77.9467 -139.515 62.0256 -1189.7 GPRESSAVG: 739100 631.046 -39.2093 -144.007 -46.7046 437.695 85.5291 -149.847 54.0264 -1190.96 ENERGY: 739100 6419.4498 12206.5703 5052.4253 255.9665 -113514.3506 1206.5204 1.9679 0.0000 35155.4480 -53216.0024 308.0102 -88371.4505 -53028.8471 308.7285 -12491.2972 -225.9089 456178.2234 -40.6904 -40.7412 SMD 739200 -9.79527 -10.403 1.47816 0 0 -242.632 PRESSURE: 739200 -11122.2 -10.0622 -360.137 -10.0622 -11366.2 45.3947 -357.966 38.9859 -13443.5 GPRESSURE: 739200 1032.08 59.0904 -120.568 -65.8722 874.577 70.2214 -203.729 -3.38502 -1132.98 PRESSAVG: 739200 685.501 -22.617 -116.758 -22.617 477.746 32.7772 -117.492 24.5054 -1212.58 GPRESSAVG: 739200 689.799 -19.7045 -102.329 -21.5926 474.72 25.5725 -115.463 28.0357 -1212.32 ENERGY: 739200 6416.8177 12197.9693 5072.3849 234.4245 -113614.0454 1279.5813 1.6177 0.0000 35153.0056 -53258.2444 307.9888 -88411.2500 -53076.8996 308.9617 -11977.3049 257.8937 455003.8381 -16.4448 -15.9341 SMD 739300 -9.3296 -10.5161 1.50557 0 0 -244.606 PRESSURE: 739300 -12184.7 45.4503 -481.65 45.4503 -11443.9 144.936 -468.216 134.918 -13964.4 GPRESSURE: 739300 226.992 -21.2562 -292.984 85.6029 541.647 148.742 -264.772 147.561 -1424.27 PRESSAVG: 739300 730.5 15.4089 -72.7198 15.4089 540.709 107.889 -66.9274 101.816 -1234.2 GPRESSAVG: 739300 736.834 17.4752 -82.6177 8.9541 542.489 108.33 -55.4426 101.658 -1237.47 ENERGY: 739300 6423.9041 12329.0328 5074.6284 244.9562 -113890.3441 1361.1892 1.8274 0.0000 35129.7048 -53325.1013 307.7846 -88454.8060 -53141.1327 308.7585 -12530.9935 -218.5432 454899.4167 12.3348 13.9514 SMD 739400 -10.0341 -10.3516 1.42528 0 0 -239.096 PRESSURE: 739400 -11624.4 -376.429 -464.13 -376.429 -11229.8 -64.9798 -460.702 -62.6981 -13563.8 GPRESSURE: 739400 662.448 -241.909 -277.022 -172.836 812.208 -57.3859 -137.296 -51.7007 -1272.13 PRESSAVG: 739400 691.265 18.9491 -201.414 18.9491 583.024 45.0021 -194.251 43.6027 -1233.48 GPRESSAVG: 739400 684.071 19.5796 -193.988 23.3658 581.833 51.0069 -196.53 44.2622 -1224.05 ENERGY: 739400 6283.3563 12243.7898 5064.0344 266.0802 -113708.4941 1234.1542 1.8334 0.0000 35279.7245 -53335.5213 309.0990 -88615.2459 -53140.4798 308.5912 -12139.3443 67.5085 455473.6867 13.6044 13.9519 SMD 739500 -9.78449 -10.1102 1.27326 0 0 -228.604 PRESSURE: 739500 -11559.3 -222.826 -114.689 -222.826 -12157.7 221.198 -123.264 221.069 -13819.2 GPRESSURE: 739500 717.738 -135.329 -165.775 -35.7628 203.746 154.478 -160.509 237.302 -1787.04 PRESSAVG: 739500 594.672 4.34631 -7.08165 4.34631 598.769 98.3517 -9.14548 101.222 -1217.53 GPRESSAVG: 739500 592.485 -0.581713 -21.8096 9.40995 611.354 98.0535 -19.6715 101.428 -1223.48 ENERGY: 739500 6414.3414 12051.6709 5057.7327 258.3594 -113596.3318 1209.6578 1.9405 0.0000 35192.4565 -53410.1726 308.3344 -88602.6291 -53224.0433 308.1295 -12512.0809 -288.5188 456041.2541 -8.0311 -6.5479 SMD 739600 -9.62187 -10.5871 1.68958 0 0 -257.599 PRESSURE: 739600 -10937.9 -58.1912 -53.2038 -58.1912 -11325.1 11.0677 -53.61 4.7656 -12766.5 GPRESSURE: 739600 1348.91 -2.16226 5.8019 125.691 1251.67 -79.1757 -1.56992 47.0544 -490.716 PRESSAVG: 739600 588.43 6.78062 4.10202 6.78062 526.55 78.2904 -2.08035 73.8467 -1161.91 GPRESSAVG: 739600 585.689 1.46029 9.41546 -0.383009 524.094 77.9809 4.0956 78.8851 -1163.35 ENERGY: 739600 6316.8744 12132.9234 4995.3656 236.7394 -113808.7676 1425.8855 2.5315 0.0000 35223.6845 -53474.7633 308.6080 -88698.4478 -53289.8009 308.1801 -11676.5013 703.2848 454788.7327 -15.6443 -17.8568 SMD 739700 -9.74754 -10.3501 1.25429 0 0 -227.425 PRESSURE: 739700 -11861.2 -147.022 -194.852 -147.022 -12661.4 110.891 -190.025 104.584 -13658.8 GPRESSURE: 739700 654.448 115.14 22.4198 116.147 157.189 113.562 -22.6153 271.815 -1209.75 PRESSAVG: 739700 678.788 24.8493 -95.5824 24.8493 389.436 -6.39819 -93.3636 -11.2461 -1083.94 GPRESSAVG: 739700 682.023 29.1468 -90.3668 18.7127 385.757 -3.86304 -88.7775 -9.32713 -1078.05 ENERGY: 739700 6360.0946 12341.4604 5015.3596 236.4396 -113669.1046 1275.0984 1.8176 0.0000 34971.2445 -53467.5899 306.3963 -88438.8344 -53287.8225 307.6359 -12727.1394 -132.7055 454807.9529 -5.2375 -3.4226 SMD 739800 -9.68425 -10.3475 1.72595 0 0 -260.265 PRESSURE: 739800 -11503.2 -79.2314 -350.364 -79.2314 -12084.5 218.72 -342.005 220.544 -12998.1 GPRESSURE: 739800 644.918 -127.065 -216.791 -89.3235 113.213 301.49 -83.346 221.325 -970.817 PRESSAVG: 739800 622.319 40.23 -122.006 40.23 498.956 57.7059 -109.175 49.9879 -1152.7 GPRESSAVG: 739800 624.569 46.0897 -121.541 48.2855 487.309 55.2547 -111.232 49.9938 -1161.32 ENERGY: 739800 6410.5142 12137.7129 5083.4542 238.0456 -113544.2853 1168.5414 0.8928 0.0000 35125.0976 -53380.0266 307.7443 -88505.1241 -53191.2291 307.9548 -12195.2837 -70.8952 454910.1909 -10.4741 -16.4809 SMD 739900 -9.80233 -10.1535 1.76955 0 0 -263.364 PRESSURE: 739900 -11952.4 168.788 -255.022 168.788 -12124.4 297.14 -244.789 294.051 -13194 GPRESSURE: 739900 172.767 114.265 -148.616 261.864 147.118 198.382 25.2291 169.751 -1110.54 PRESSAVG: 739900 642.721 -105.505 -32.9078 -105.505 444.651 137.5 -27.7544 137.225 -1106.63 GPRESSAVG: 739900 641.292 -114.19 -26.1808 -112.335 445.23 136.657 -31.6849 128.23 -1101.08 ENERGY: 739900 6459.2382 12169.7948 5001.9438 238.1513 -113566.5683 1138.9002 1.7887 0.0000 35147.1447 -53409.6067 307.9374 -88556.7514 -53222.5663 308.0670 -12423.6269 -263.5508 455727.4873 -6.4196 -4.8526 SMDTITLE: TS CURRENT_POSITION FORCE SMD 740000 -9.47136 -9.88098 1.89077 0 0 -271.855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 740000 -11563.6 -35.3405 100.665 -35.3405 -11726.7 149.278 107.789 137.366 -12776.9 GPRESSURE: 740000 645.168 47.3352 31.2089 -0.132397 148.719 239.681 99.4206 94.0976 -1060.16 PRESSAVG: 740000 590.537 56.9201 -48.0994 56.9201 477.297 126.836 -40.5226 119.95 -1140.43 GPRESSAVG: 740000 590.296 65.3759 -60.0806 60.9271 482.11 120.666 -40.8049 119.307 -1140.14 TIMING: 740000 CPU: 17199.2, 0.0233489/step Wall: 17199.2, 0.0233489/step, 34.1153 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740000 6525.3336 12187.2968 4944.5672 250.2748 -113324.0449 1102.0663 1.8418 0.0000 34921.9825 -53390.6820 305.9647 -88312.6645 -53201.2130 308.1306 -12022.3804 -88.7589 456625.7373 -24.2002 -22.5793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 740000 WRITING COORDINATES TO DCD FILE AT STEP 740000 WRITING COORDINATES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART VELOCITIES SMD 740100 -9.32896 -10.1054 1.8951 0 0 -272.225 PRESSURE: 740100 -10977.7 -2.49735 -366.155 -2.49735 -11182 207.74 -361.603 199.794 -12569.1 GPRESSURE: 740100 1066.83 -37.0532 -205.731 35.0059 798.989 204.137 -193.672 218.628 -705.568 PRESSAVG: 740100 585.551 18.846 -168.294 18.846 542.278 224.445 -162.334 213.126 -1048.3 GPRESSAVG: 740100 588.325 9.57628 -172.911 19.0703 547.829 232.308 -150.09 217.659 -1052.94 ENERGY: 740100 6552.8040 12174.8056 5008.1249 246.8605 -113695.0285 1470.4481 1.9066 0.0000 34880.2472 -53359.8317 305.5990 -88240.0789 -53180.0814 308.5803 -11576.2862 386.7519 456019.2728 26.5107 27.7376 SMD 740200 -9.49169 -10.244 1.65834 0 0 -255.845 PRESSURE: 740200 -11370.4 246.318 -109.685 246.318 -12308.7 -154.303 -103.383 -159.68 -12966.9 GPRESSURE: 740200 958.55 76.6532 -154.479 199.863 548.242 -124.278 -91.4084 -11.7904 -899.529 PRESSAVG: 740200 590.835 1.0637 -81.1672 1.0637 480.8 29.4682 -75.1606 25.196 -1111.69 GPRESSAVG: 740200 590.527 -2.73871 -66.2936 8.14708 484.175 19.535 -83.8821 34.6911 -1100.67 ENERGY: 740200 6486.7286 12029.7763 5021.3687 228.9564 -113680.3967 1319.2777 1.7602 0.0000 35289.2380 -53303.2908 309.1824 -88592.5288 -53113.2633 307.9772 -12215.3495 202.4210 455499.2181 -13.3527 -8.6556 LDB: ============= START OF LOAD BALANCING ============== 17248.3 LDB: ============== END OF LOAD BALANCING =============== 17248.3 SMD 740300 -9.12616 -10.1174 1.72145 0 0 -260.3 PRESSURE: 740300 -11862.5 14.0376 129.945 14.0376 -12152.1 228.228 131.244 214.455 -13368.6 GPRESSURE: 740300 613.103 -193.571 21.1156 -21.1385 587.393 214.41 12.5271 274.081 -1133.63 PRESSAVG: 740300 645.491 -63.795 -28.603 -63.795 507.252 116.679 -26.9394 108.68 -1176.73 GPRESSAVG: 740300 648.963 -63.3301 -38.8411 -68.0193 499.687 108.459 -26.1812 100.888 -1178.83 ENERGY: 740300 6524.9338 12222.8792 5036.5885 259.6812 -113669.9393 1223.0899 2.6978 0.0000 35080.6742 -53319.3947 307.3550 -88400.0689 -53137.1470 308.9247 -12461.0451 22.2898 455394.7183 -7.9943 -10.0601 LDB: ============= START OF LOAD BALANCING ============== 17250.6 LDB: TIME 17250.6 LOAD: AVG 1.54123 MAX 1.58721 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25843 LDB: TIME 17250.6 LOAD: AVG 1.54123 MAX 1.58721 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25843 LDB: ============== END OF LOAD BALANCING =============== 17250.6 SMD 740400 -9.27073 -10.1906 2.06159 0 0 -284.002 PRESSURE: 740400 -11425 -562.428 -553.627 -562.428 -12240.3 160.151 -556.403 154.433 -13403.9 GPRESSURE: 740400 885.142 -354.328 -358.3 -424.052 296.21 286.076 -476.931 218.06 -1318.15 PRESSAVG: 740400 717.578 -107.466 -151.307 -107.466 490.95 47.7035 -152.09 37.2824 -1096.74 GPRESSAVG: 740400 711.801 -92.1668 -146.048 -109.73 483.081 63.8445 -151.685 29.8317 -1101.47 ENERGY: 740400 6451.1649 12187.7383 5026.8230 238.4839 -113959.6444 1346.3509 2.4959 0.0000 35300.1577 -53406.4299 309.2780 -88706.5875 -53215.2184 308.0369 -12356.3788 -45.6010 455436.8651 37.2634 31.1386 SMD 740500 -9.50191 -9.86238 1.75594 0 0 -262.835 PRESSURE: 740500 -11389.4 -355.921 -139.032 -355.921 -11903 -211.325 -132.121 -215.131 -14018.4 GPRESSURE: 740500 750.238 -175.231 5.4311 -120.035 382.079 -150.486 -3.71675 -131.929 -1941.55 PRESSAVG: 740500 786.751 -102.907 -82.6471 -102.907 424.764 29.6135 -80.6819 23.7521 -1249.23 GPRESSAVG: 740500 782.619 -107.297 -87.1137 -91.6063 429.774 22.9155 -79.6029 29.0731 -1243.52 ENERGY: 740500 6394.1934 12285.4980 5070.4465 254.2533 -113687.4741 1152.2024 1.5132 0.0000 35195.3035 -53334.0638 308.3594 -88529.3673 -53141.4441 308.4037 -12436.9280 -269.7453 456477.4127 -12.5716 -10.3758 SMD 740600 -9.36988 -10.0614 2.27986 0 0 -299.306 PRESSURE: 740600 -11307.9 -6.7638 -216.701 -6.7638 -11277 -269.692 -211.243 -277.521 -13177 GPRESSURE: 740600 877.306 132.857 -55.8603 70.9617 728.271 -107.218 4.40093 -2.36333 -1191.4 PRESSAVG: 740600 636.238 -14.2138 -126.159 -14.2138 500.783 129.255 -120.599 126.61 -1187.57 GPRESSAVG: 740600 640.497 -26.3768 -120.897 -16.9628 495.894 132.314 -127.893 120.299 -1184.38 ENERGY: 740600 6432.2840 12245.1907 5008.8112 257.4149 -113725.9765 1277.7082 1.3483 0.0000 35196.6529 -53306.5662 308.3712 -88503.2191 -53116.2456 308.2295 -11920.6256 138.0590 455985.4592 -16.8495 -15.9955 SMD 740700 -9.07085 -10.0847 2.29896 0 0 -300.702 PRESSURE: 740700 -11394.8 17.4873 -182.373 17.4873 -11955.2 -108.761 -179.993 -116.515 -13749.1 GPRESSURE: 740700 826.949 122.654 -113.196 -8.40761 446.061 115.894 -202.455 -129.885 -1558.35 PRESSAVG: 740700 823.853 -41.0939 -112.047 -41.0939 507.859 24.3242 -106.568 16.3503 -1248.52 GPRESSAVG: 740700 828.982 -28.7495 -115.917 -44.7762 520.989 31.872 -101.355 18.2596 -1257.29 ENERGY: 740700 6466.8712 12289.0162 4985.2488 238.5406 -113652.6198 1337.3406 1.5680 0.0000 35065.5173 -53268.5171 307.2223 -88334.0344 -53077.6007 307.9806 -12366.3689 -95.1124 456532.1585 27.7320 30.8926 SMD 740800 -9.3179 -10.0031 2.50754 0 0 -315.264 PRESSURE: 740800 -11335.1 -221.067 -362.363 -221.067 -12067.7 -183.084 -366.688 -191.846 -13479.1 GPRESSURE: 740800 775.407 21.3246 -187.54 85.1947 519.348 -67.6123 -287.62 -60.843 -1149.94 PRESSAVG: 740800 736.511 -83.0627 26.075 -83.0627 400.521 54.7548 24.1889 48.1498 -1233.04 GPRESSAVG: 740800 734.31 -87.6211 34.5344 -90.7545 397.217 46.4233 5.08606 50.7508 -1232.37 ENERGY: 740800 6469.3712 12251.7673 5077.3595 267.9281 -113611.2395 1243.9102 1.5319 0.0000 34975.4138 -53323.9575 306.4328 -88299.3713 -53134.8706 308.7507 -12293.9788 48.2724 455473.8148 -32.0020 -33.6149 SMD 740900 -9.22224 -9.94164 1.9799 0 0 -278.673 PRESSURE: 740900 -11227.4 -75.5439 -27.328 -75.5439 -11360.1 -366.944 -31.6684 -367.888 -12988.6 GPRESSURE: 740900 971.868 -117.956 90.1528 -37.5836 679.45 -138.975 -17.713 -276.29 -686.499 PRESSAVG: 740900 733.145 -142.012 -50.9884 -142.012 477.823 -176.562 -53.329 -180.508 -1154.09 GPRESSAVG: 740900 731.146 -139.531 -68.9222 -138.719 469.25 -168.369 -34.8241 -168.646 -1150.31 ENERGY: 740900 6422.2424 12216.3968 5036.6311 245.0376 -113624.6948 1198.5068 0.9211 0.0000 35132.6051 -53372.3539 307.8100 -88504.9590 -53184.6312 308.0536 -11858.6559 321.6064 455905.3078 18.9581 16.6965 SMD 741000 -9.20121 -9.9154 2.63222 0 0 -324.066 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 741000 -11722.4 -149.524 11.664 -149.524 -12142.7 -512.287 9.1222 -506.858 -13785.9 GPRESSURE: 741000 587.744 -175.319 -14.566 -87.1871 190.635 -417.184 -104.052 -331.492 -1609.02 PRESSAVG: 741000 750.699 -29.7735 10.666 -29.7735 448.744 -84.395 7.98363 -82.6712 -1224.94 GPRESSAVG: 741000 747.242 -25.8812 18.6942 -39.8499 452.662 -93.6849 -1.41858 -79.9517 -1226.45 TIMING: 741000 CPU: 17222.5, 0.0233476/step Wall: 17222.5, 0.0233476/step, 34.1069 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 741000 6423.1325 12210.1581 5091.1218 253.6560 -113760.8107 1302.7315 1.2174 0.0000 35063.3666 -53415.4268 307.2034 -88478.7933 -53218.5179 308.6544 -12550.3303 -276.8808 456278.6881 -8.4981 -8.8472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 741000 WRITING COORDINATES TO DCD FILE AT STEP 741000 WRITING COORDINATES TO RESTART FILE AT STEP 741000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 741000 FINISHED WRITING RESTART VELOCITIES SMD 741100 -9.27588 -10.0286 2.39809 0 0 -307.868 PRESSURE: 741100 -11176.7 -164.161 263.817 -164.161 -12042.5 126.394 261.936 128.914 -13099.2 GPRESSURE: 741100 1071.77 -97.5971 108.226 -109.765 534.736 158.547 288.816 156.514 -1101.34 PRESSAVG: 741100 692.465 24.6705 80.4329 24.6705 523.565 -142.248 74.8453 -136.597 -1132.42 GPRESSAVG: 741100 684.614 12.8519 84.3301 44.3063 528.842 -131.477 83.3983 -137.586 -1140.14 ENERGY: 741100 6408.3165 12323.4160 5106.6685 248.3952 -113590.6486 1030.3448 1.3702 0.0000 34999.6652 -53472.4721 306.6453 -88472.1373 -53280.6920 307.8076 -12106.1548 168.3901 456109.3258 27.8688 24.4370 SMD 741200 -9.51552 -10.1975 2.25028 0 0 -297.667 PRESSURE: 741200 -11464.1 -133.977 216.108 -133.977 -11590.7 58.5331 220.51 57.4477 -13421.9 GPRESSURE: 741200 589.05 10.0209 150.524 -136.639 597.79 -68.3505 121.454 -106.175 -1537.05 PRESSAVG: 741200 692.081 -58.2344 34.5347 -58.2344 520.176 -66.6944 34.8029 -68.959 -1215.32 GPRESSAVG: 741200 704.612 -55.175 33.9007 -64.6523 517.159 -79.4851 30.8021 -82.9288 -1216.58 ENERGY: 741200 6385.5606 11988.6101 5028.3647 235.9166 -113707.3812 1335.8770 1.4499 0.0000 35275.3170 -53456.2852 309.0604 -88731.6022 -53265.9860 307.6346 -12158.9074 -116.7360 455765.7655 -1.0223 1.7314 SMD 741300 -9.41639 -10.1825 2.09272 0 0 -286.79 PRESSURE: 741300 -11051.9 -10.3073 -163.762 -10.3073 -11317.7 179.474 -170.703 190.174 -13150.1 GPRESSURE: 741300 841.15 123.551 -134.281 52.6918 680.006 234.383 -136.112 239.572 -1213.94 PRESSAVG: 741300 647.717 12.9964 4.32909 12.9964 551.176 -128.003 2.71603 -123.365 -1260.93 GPRESSAVG: 741300 646.223 19.1412 0.234331 -0.466173 552.898 -121.64 9.01008 -116.782 -1247.84 ENERGY: 741300 6454.7226 12241.2055 5083.5924 228.4136 -113795.1823 1193.0531 1.7703 0.0000 35221.0154 -53371.4093 308.5846 -88592.4248 -53185.7723 308.3931 -11839.8932 102.4069 455761.3336 -20.6793 -16.2398 SMD 741400 -9.59226 -10.5777 1.9996 0 0 -280.389 PRESSURE: 741400 -11786.5 -30.3619 -293.652 -30.3619 -12026.4 -138.506 -312.142 -120.336 -13906.5 GPRESSURE: 741400 740.96 -49.5629 -391.748 -108.23 345.525 42.8627 -261.274 14.8128 -1280.39 PRESSAVG: 741400 668.596 86.5686 -22.4821 86.5686 574.67 26.7851 -35.875 42.4999 -1230.94 GPRESSAVG: 741400 672.829 83.8484 -28.1902 98.5473 577.817 23.843 -28.351 44.0299 -1226.58 ENERGY: 741400 6488.9050 12236.2382 5039.9691 257.0793 -114204.8681 1463.1563 2.6337 0.0000 35334.5019 -53382.3846 309.5789 -88716.8866 -53205.9294 308.8724 -12573.1281 -64.6338 455581.0387 4.1072 8.0221 SMD 741500 -9.51267 -10.449 2.28379 0 0 -300.204 PRESSURE: 741500 -12247.1 197.112 156.033 197.112 -12105.4 -159.48 133.363 -146.129 -13418.3 GPRESSURE: 741500 401.986 57.6564 15.8959 15.1913 437.763 -73.246 78.7413 94.6585 -1101.33 PRESSAVG: 741500 571.5 112.545 -57.4003 112.545 538.556 -20.2015 -79.1314 -1.84968 -1075.85 GPRESSAVG: 741500 568.843 110.535 -44.5569 109.468 536.387 -17.614 -86.8035 -2.157 -1082.35 ENERGY: 741500 6451.6668 12217.7591 5042.3756 258.8736 -113779.9329 1202.4176 2.8132 0.0000 35119.3858 -53484.6411 307.6942 -88604.0270 -53293.9840 308.7899 -12590.2711 -87.1925 455598.9211 11.4022 7.6264 SMD 741600 -9.60318 -10.469 2.16207 0 0 -291.817 PRESSURE: 741600 -11243.9 293.198 59.7134 293.198 -12032.1 -203.32 43.6928 -191.912 -12456.9 GPRESSURE: 741600 1218.54 98.0913 17.4764 222.14 545.847 -146.37 64.5442 -27.0454 -311.975 PRESSAVG: 741600 655.194 -14.2611 -27.1071 -14.2611 580.39 -52.4407 -43.9556 -41.5367 -1145.07 GPRESSAVG: 741600 651.087 -13.664 -29.0736 -15.73 575.955 -53.6853 -41.2714 -35.7054 -1151.1 ENERGY: 741600 6361.0297 12198.3382 5075.4260 242.7048 -113857.6562 1257.0743 2.0536 0.0000 35265.3826 -53455.6468 308.9733 -88721.0295 -53265.4540 307.6349 -11910.9605 484.1378 454849.4279 30.1725 25.3141 SMD 741700 -9.87145 -10.3044 2.32867 0 0 -303.461 PRESSURE: 741700 -12145 263.785 -330.182 263.785 -11944.1 -482.748 -341.274 -472.382 -13176.9 GPRESSURE: 741700 558.188 138.103 -142.208 74.922 660.539 -233.328 -83.8509 -120.735 -865.426 PRESSAVG: 741700 661.333 12.6427 -63.8005 12.6427 494.175 24.6202 -75.2146 35.551 -1139.74 GPRESSAVG: 741700 658.993 25.3276 -59.0864 12.2775 505.152 26.2192 -79.4731 29.8777 -1140.27 ENERGY: 741700 6372.2380 12163.5953 5047.8059 255.1025 -113793.1253 1189.3519 1.6802 0.0000 35389.2309 -53374.1206 310.0584 -88763.3515 -53191.7341 308.6280 -12421.9822 117.7666 454881.3557 5.2573 7.9574 SMD 741800 -9.50246 -10.4634 2.17501 0 0 -292.855 PRESSURE: 741800 -11625.5 460.366 -389.873 460.366 -11982.8 -597.215 -385.981 -592.556 -13463 GPRESSURE: 741800 981.154 237.591 -161.17 274.948 370.788 -468.987 -158.923 -253.883 -1267.22 PRESSAVG: 741800 696.299 51.5285 -93.4912 51.5285 600.177 -9.44607 -97.5022 -1.83396 -1208.52 GPRESSAVG: 741800 692.336 42.0785 -93.6386 55.7215 582.629 -7.45126 -91.5647 -7.54344 -1205.88 ENERGY: 741800 6509.5637 12315.7609 5079.1071 284.1841 -113802.1246 1072.6500 0.9339 0.0000 35092.3088 -53447.6161 307.4570 -88539.9249 -53266.5859 308.9483 -12357.0955 28.2417 455427.3588 29.3186 23.0275 SMD 741900 -9.68179 -10.3054 2.42436 0 0 -310.249 PRESSURE: 741900 -11790.9 162.016 -384.79 162.016 -12233.1 -299.499 -375.244 -294.073 -13113.9 GPRESSURE: 741900 392.858 101.268 -206.536 246.407 274.861 -262.621 -307.398 -284.713 -1335.62 PRESSAVG: 741900 694.28 84.2933 -116.646 84.2933 526.563 -40.0627 -106.056 -39.6357 -1196.72 GPRESSAVG: 741900 693.414 78.3721 -108.135 82.069 530.841 -50.2257 -107.942 -28.157 -1195.16 ENERGY: 741900 6405.5055 12203.6095 5085.0209 254.4154 -113614.2324 1119.3710 0.5029 0.0000 35166.9509 -53378.8562 308.1110 -88545.8071 -53189.8219 308.4116 -12379.2862 -222.6331 455162.9156 8.0411 9.6997 SMD 742000 -9.55891 -10.2413 2.13047 0 0 -289.899 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 742000 -11255.2 346.837 -206.625 346.837 -11647.8 -64.525 -201.462 -62.8214 -13143.9 GPRESSURE: 742000 668.024 424.368 -130.416 126.79 674.21 -94.5908 -111.812 -160.275 -1195.24 PRESSAVG: 742000 630.68 -32.9708 -152.057 -32.9708 514.089 89.4312 -145.201 96.4783 -1129.9 GPRESSAVG: 742000 626.021 -29.6217 -149.409 -34.62 520.969 96.0568 -144.113 88.2543 -1131.05 TIMING: 742000 CPU: 17245.9, 0.023399/step Wall: 17245.9, 0.023399/step, 34.1756 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 742000 6427.9445 12266.4858 5105.6875 247.0936 -113627.6329 1125.7698 0.7013 0.0000 35193.5429 -53260.4075 308.3439 -88453.9504 -53073.3664 309.5321 -12015.6230 48.9994 454990.2396 4.9551 5.3117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 742000 WRITING COORDINATES TO DCD FILE AT STEP 742000 WRITING COORDINATES TO RESTART FILE AT STEP 742000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 742000 FINISHED WRITING RESTART VELOCITIES SMD 742100 -9.70506 -10.2058 2.36098 0 0 -305.984 PRESSURE: 742100 -11567 -339.935 -416.074 -339.935 -10837.6 -136.909 -414.732 -142.428 -13533.8 GPRESSURE: 742100 823.868 -53.3268 -12.9456 -249.253 1257.68 -156.817 -273.581 38.5813 -1059.04 PRESSAVG: 742100 590.798 -42.2741 30.3355 -42.2741 590.782 -5.45183 35.4601 -7.31212 -1178.43 GPRESSAVG: 742100 610.538 -39.235 20.5448 -27.9425 585.003 0.809312 37.081 -1.65571 -1182.37 ENERGY: 742100 6314.3277 12236.3462 5051.5907 262.5877 -113691.0964 1221.5737 0.9804 0.0000 35285.9683 -53317.7219 309.1537 -88603.6902 -53130.2845 309.1608 -11979.4414 340.8358 454030.0731 1.0493 4.3912 SMD 742200 -9.88174 -10.2376 2.20576 0 0 -295.269 PRESSURE: 742200 -12147.3 -90.8285 -332.933 -90.8285 -11750.9 -279.014 -330.06 -273.248 -13253.9 GPRESSURE: 742200 475.739 69.2166 -275.271 -87.1383 457.51 -120.846 -76.604 -97.0004 -1056.68 PRESSAVG: 742200 567.808 -12.5302 11.2551 -12.5302 678.796 0.116642 8.24839 -0.775957 -1233.61 GPRESSAVG: 742200 564.146 -14.794 17.6648 -18.5398 677.719 -3.5114 -1.34945 3.8845 -1232.62 ENERGY: 742200 6365.1536 12271.1820 5142.7447 270.0180 -113559.5964 929.4106 0.9431 0.0000 35249.8826 -53330.2619 308.8375 -88580.1445 -53143.4052 308.9725 -12384.0023 -41.1437 454082.0571 4.3312 3.0818 SMD 742300 -9.58296 -10.3125 2.18797 0 0 -294.103 PRESSURE: 742300 -12628.1 25.7299 -374.829 25.7299 -11630.1 -5.06819 -367.344 -3.63986 -13432.6 GPRESSURE: 742300 139.974 59.3701 -242.748 -10.0627 667.562 84.3723 -191.351 -88.4758 -1506.72 PRESSAVG: 742300 471.207 57.3558 48.5983 57.3558 728.311 -1.80568 53.7759 4.2324 -1248.32 GPRESSAVG: 742300 463.256 54.4306 43.5294 48.9576 726.177 -8.07757 67.5638 4.77583 -1248.53 ENERGY: 742300 6310.4914 12272.6716 5098.6039 225.8198 -113561.7839 1036.9317 0.3265 0.0000 35190.0559 -53426.8832 308.3134 -88616.9391 -53240.2851 308.8481 -12563.6269 -233.0611 454615.0790 -16.2662 -19.6987 SMD 742400 -9.74949 -10.2857 2.18708 0 0 -294.11 PRESSURE: 742400 -11718.2 -116.359 -111.193 -116.359 -11208.8 111.137 -104.762 105.765 -13255 GPRESSURE: 742400 693.952 -30.6143 -145.09 -2.11359 1052.74 134.151 -128.847 -52.0867 -1281.09 PRESSAVG: 742400 504.446 -65.2341 -8.64798 -65.2341 748.016 41.9884 -0.542885 40.8879 -1298.35 GPRESSAVG: 742400 512.937 -58.0414 -11.5412 -68.7648 745.833 57.7845 -11.9329 24.7749 -1292.15 ENERGY: 742400 6380.3476 12287.9005 5073.6304 232.5741 -113502.0295 1093.3830 0.6313 0.0000 35090.9922 -53342.5703 307.4454 -88433.5625 -53157.8383 308.5720 -12060.6523 155.2022 454577.2696 -15.2972 -11.1266 SMD 742500 -9.67764 -10.4846 1.85284 0 0 -270.957 PRESSURE: 742500 -11803.7 116.811 42.5016 116.811 -11845.3 -250.21 43.4902 -248.009 -13046.6 GPRESSURE: 742500 312.444 116.533 -61.314 25.4563 415.346 5.03587 63.6496 -71.9817 -1185.46 PRESSAVG: 742500 575.153 -64.1593 81.2618 -64.1593 585.633 -58.9941 83.3104 -63.2358 -1134.6 GPRESSAVG: 742500 564.276 -67.2084 73.8392 -55.6357 592.693 -67.4957 84.2313 -48.0086 -1133.31 ENERGY: 742500 6396.8819 12203.4477 5059.6207 235.7810 -113365.2523 1124.1786 0.1960 0.0000 35012.9366 -53332.2098 306.7616 -88345.1464 -53146.3979 308.3711 -12231.8489 -152.5553 454365.5851 8.7293 7.8869 SMD 742600 -9.77009 -10.2294 2.0237 0 0 -282.897 PRESSURE: 742600 -11880.6 -171.749 20.4974 -171.749 -11833.7 -142.266 26.6653 -141.825 -12704.2 GPRESSURE: 742600 483.31 -69.8623 -161.503 -203.213 610.43 192.035 241.057 102.051 -831.754 PRESSAVG: 742600 554.286 -65.5627 14.0707 -65.5627 566.303 22.8723 19.3096 22.3803 -1183.71 GPRESSAVG: 742600 555.662 -78.7881 25.4221 -58.429 565.339 23.9309 24.7537 22.6009 -1180.84 ENERGY: 742600 6397.2889 12106.9269 5066.2827 258.4899 -113389.2383 1081.8098 0.8201 0.0000 35104.1017 -53373.5183 307.5603 -88477.6200 -53181.8078 307.6595 -12139.4878 87.3287 454570.0735 -21.0414 -19.9455 SMD 742700 -10.0518 -10.1646 1.7083 0 0 -261.053 PRESSURE: 742700 -11701.6 162.632 86.5755 162.632 -12725.2 260.965 95.3266 256.985 -13327.3 GPRESSURE: 742700 435.428 55.3033 -96.6029 -42.2819 -13.5385 286.66 241.304 249.557 -1191.26 PRESSAVG: 742700 604.936 26.0322 7.15845 26.0322 499.112 100.205 17.587 99.8171 -1054.41 GPRESSAVG: 742700 603.509 29.4772 -8.41225 15.264 505.329 105.596 18.4411 86.9738 -1050.35 ENERGY: 742700 6345.2388 12323.5397 5091.5230 255.8046 -113713.4881 1244.8199 0.8600 0.0000 35056.6526 -53395.0495 307.1446 -88451.7022 -53203.8362 308.0961 -12584.7213 -256.4568 454701.7876 16.5463 19.4961 SMD 742800 -9.70855 -9.85371 2.30806 0 0 -302.793 PRESSURE: 742800 -11325.9 125.849 170.266 125.849 -12434.4 -25.252 176.384 -23.3578 -13200 GPRESSURE: 742800 895.419 38.1037 152.461 -31.211 251.075 154.05 298.264 5.47654 -1129.16 PRESSAVG: 742800 604.05 78.8081 11.0555 78.8081 475.375 62.6041 18.0636 61.1226 -1106.76 GPRESSAVG: 742800 612.333 78.1974 21.3281 80.5505 470.488 62.5504 14.4743 65.0649 -1111.14 ENERGY: 742800 6353.0596 12248.3135 5055.3811 242.7428 -113467.3575 1139.6937 0.8410 0.0000 34992.4348 -53434.8909 306.5820 -88427.3257 -53256.0857 308.5644 -12320.0728 5.7772 454791.1843 -9.1125 -9.4406 SMD 742900 -9.59466 -10.2847 2.20641 0 0 -295.801 PRESSURE: 742900 -11414.6 288.036 413.511 288.036 -12264.2 -255.001 419.891 -256.393 -12942.9 GPRESSURE: 742900 957.729 61.3025 247.358 90.8692 512.571 -104.058 357.054 58.0535 -937.815 PRESSAVG: 742900 642.185 88.6784 -46.8307 88.6784 502.344 4.25369 -41.8831 7.24027 -1109.44 GPRESSAVG: 742900 640.1 91.7166 -39.1299 93.8658 500.732 4.7021 -37.5922 11.9943 -1116.69 ENERGY: 742900 6293.1600 12174.9048 5017.5255 261.5739 -113362.3788 1008.5405 0.6305 0.0000 35163.8358 -53442.2078 308.0837 -88606.0435 -53257.2783 307.9839 -12207.2398 177.4951 454531.0252 11.6955 8.0458 SMD 743000 -9.6314 -10.5388 2.32422 0 0 -304.055 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 743000 -11691 276.382 143.414 276.382 -11995.3 212.099 145.098 207.451 -13447.4 GPRESSURE: 743000 833.656 35.1544 346.491 223.092 766.989 356.057 252.003 184.449 -1212.03 PRESSAVG: 743000 590.661 132.909 91.0518 132.909 520.933 76.6305 93.654 72.0469 -1137.98 GPRESSAVG: 743000 591.933 137.042 81.1583 130.046 519.072 65.6552 89.4328 72.8443 -1130.67 TIMING: 743000 CPU: 17269.3, 0.0233658/step Wall: 17269.3, 0.0233658/step, 34.1205 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 743000 6412.5911 12276.0682 5083.1215 272.5204 -113938.3250 1435.3290 1.5264 0.0000 35014.6214 -53442.5469 306.7763 -88457.1683 -53258.7310 308.0230 -12377.8769 129.5375 453929.0566 -8.7963 -6.5550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 743000 WRITING COORDINATES TO DCD FILE AT STEP 743000 WRITING COORDINATES TO RESTART FILE AT STEP 743000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 743000 FINISHED WRITING RESTART VELOCITIES SMD 743100 -9.6669 -10.1881 2.63338 0 0 -325.605 PRESSURE: 743100 -11591.7 5.56399 192.226 5.56399 -11539.5 78.8113 184.562 83.8644 -12599.6 GPRESSURE: 743100 703.237 -178.731 54.2717 -98.8608 638.477 160.434 205.269 -115.045 -635.874 PRESSAVG: 743100 547.469 -8.11155 147.554 -8.11155 567.439 57.5847 141.022 57.9477 -1159.73 GPRESSAVG: 743100 540.294 -0.984579 137.436 -19.9099 568.453 62.4339 141.799 50.2065 -1165.43 ENERGY: 743100 6337.2411 12143.9303 5068.8996 252.5039 -114011.4044 1414.5086 1.2585 0.0000 35257.3641 -53535.6984 308.9031 -88793.0625 -53342.9267 308.0936 -11910.2505 235.2799 454401.5951 -14.9409 -18.8949 SMD 743200 -10.1509 -9.87154 2.6318 0 0 -325.564 PRESSURE: 743200 -12192.8 180.307 287.559 180.307 -11852.2 79.9798 283.384 83.2075 -13085.5 GPRESSURE: 743200 179.058 -89.4904 106.837 -228.815 205.283 72.1911 127.479 -46.5047 -1280.09 PRESSAVG: 743200 509.131 74.5195 66.5729 74.5195 653.776 102.796 63.6399 108.887 -1207.15 GPRESSAVG: 743200 506.839 72.8959 67.6513 77.8102 659.508 108.375 72.0606 106.034 -1214.09 ENERGY: 743200 6380.6877 12276.2842 5017.9640 235.5334 -113423.7629 986.8427 0.8913 0.0000 35124.7866 -53400.7731 307.7415 -88525.5596 -53218.1303 307.8773 -12376.8389 -298.5825 456048.0049 -14.7476 -15.9131 SMD 743300 -9.73666 -10.2119 2.31679 0 0 -303.747 PRESSURE: 743300 -11910.5 462.706 155.979 462.706 -11594.3 12.2649 153.458 -1.68471 -13700.7 GPRESSURE: 743300 500.614 364.793 -33.7588 237.606 231.431 -12.9486 -91.3073 13.172 -1504.67 PRESSAVG: 743300 487.548 216.533 33.3457 216.533 636.862 24.4555 25.7163 21.5923 -1159.09 GPRESSAVG: 743300 497.435 213.753 42.3172 230.533 622.085 22.6886 9.39548 17.0815 -1146.84 ENERGY: 743300 6429.1240 12225.6238 5035.3413 234.2234 -113612.9733 1238.9385 2.0218 0.0000 35100.5761 -53347.1243 307.5294 -88447.7005 -53165.4961 308.2725 -12401.8405 -257.5409 456415.8536 -11.5595 -9.1075 SMD 743400 -9.72692 -10.3975 2.13428 0 0 -291.136 PRESSURE: 743400 -11796.3 225.326 24.3529 225.326 -11060.2 50.7035 21.3768 43.2449 -13526.4 GPRESSURE: 743400 581.091 14.6069 -137.778 11.4328 819.574 155.924 35.8928 35.8725 -1447.55 PRESSAVG: 743400 616.103 175.7 -19.5525 175.7 602.783 127.221 -21.7823 115.809 -1247.49 GPRESSAVG: 743400 619.721 175.12 -14.6036 167.143 607.856 116.616 -9.39113 126.151 -1253.45 ENERGY: 743400 6333.3174 12254.8431 5103.9703 256.1624 -113670.5988 1219.3540 2.1752 0.0000 35209.6981 -53291.0783 308.4855 -88500.7764 -53109.9728 308.1313 -12127.6320 -15.6267 455278.9810 -9.5338 -8.6233 SMD 743500 -9.60328 -10.0971 1.97996 0 0 -280.484 PRESSURE: 743500 -11662 440.5 359.075 440.5 -11401.5 223.611 361.627 214.925 -13032.5 GPRESSURE: 743500 628.32 193.952 295.965 285.344 687.447 117.521 306.968 119.369 -933.59 PRESSAVG: 743500 527.105 44.6677 53.223 44.6677 746.247 170.302 54.9485 159.732 -1233.08 GPRESSAVG: 743500 520.642 49.6775 50.6529 47.235 752.621 185.38 51.1295 164.048 -1231.43 ENERGY: 743500 6395.5753 12314.7910 5097.9780 238.7903 -113574.0209 1170.5130 2.8033 0.0000 35123.9587 -53229.6113 307.7343 -88353.5700 -53042.8316 308.8444 -12032.0112 127.3922 456280.6922 13.4246 13.9445 SMD 743600 -9.6404 -10.4418 2.14215 0 0 -291.822 PRESSURE: 743600 -11215.4 197.65 -50.7408 197.65 -11043.7 9.55352 -45.9544 -5.21933 -12980.8 GPRESSURE: 743600 1192.11 -18.6608 -145.854 82.9374 1036.99 -120.536 -38.5755 -183.708 -818.039 PRESSAVG: 743600 692.449 137.726 -65.5394 137.726 653.728 21.8121 -59.7115 7.62253 -1391.27 GPRESSAVG: 743600 691.84 124.206 -64.0275 142.487 653.411 17.8836 -65.0761 -2.90276 -1393.04 ENERGY: 743600 6322.8285 12244.5874 5066.7136 231.5994 -113822.8974 1443.3146 1.7170 0.0000 35299.2795 -53212.8574 309.2703 -88512.1369 -53023.0265 308.9091 -11746.6538 470.3552 455120.1024 -15.0325 -15.9309 SMD 743700 -10.1385 -10.2157 1.80981 0 0 -268.801 PRESSURE: 743700 -11646.7 190.183 50.9086 190.183 -11135.8 -34.2461 47.4001 -37.3003 -12978.8 GPRESSURE: 743700 464.082 102.592 130.298 163.119 749.555 -2.34241 197 -14.7277 -906.259 PRESSAVG: 743700 556.196 85.3769 -40.7637 85.3769 533.817 58.2947 -39.1504 48.2646 -1164.38 GPRESSAVG: 743700 554.019 93.043 -37.2239 83.8171 527.301 56.6893 -40.1998 51.064 -1155.74 ENERGY: 743700 6301.3316 12438.9772 5093.8599 247.6182 -113702.2392 1210.5911 1.0454 0.0000 35196.4558 -53212.3601 308.3695 -88408.8159 -53025.4317 308.9151 -11920.4293 102.4596 455900.8844 -24.7904 -24.8053 SMD 743800 -9.8292 -10.5365 1.9502 0 0 -278.624 PRESSURE: 743800 -11629 -5.16541 -279.324 -5.16541 -11017.4 -30.5199 -283.095 -27.381 -13640.2 GPRESSURE: 743800 449.632 -9.17249 -188.221 135.287 912.935 -154.943 -348.255 -168.862 -1604.99 PRESSAVG: 743800 524.127 92.3491 -27.2831 92.3491 636.67 19.0543 -32.388 16.7112 -1152.57 GPRESSAVG: 743800 518.599 89.9608 -34.561 94.4738 634.33 11.0026 -33.2913 27.8865 -1149.66 ENERGY: 743800 6310.6580 12386.0647 5042.0978 233.7278 -113578.9600 1155.4977 0.6694 0.0000 35281.1456 -53169.0992 309.1115 -88450.2447 -52977.3572 309.7792 -12095.5197 -80.8075 455681.3856 2.7419 1.0895 SMD 743900 -9.82924 -10.2474 1.96881 0 0 -279.987 PRESSURE: 743900 -11236.8 84.1234 31.3761 84.1234 -11210.6 -403.014 27.5244 -397.781 -13296.9 GPRESSURE: 743900 681.052 58.215 84.7012 198.639 762.637 -207.547 60.3243 -320.287 -1064.19 PRESSAVG: 743900 508.772 53.7484 -126.004 53.7484 680.16 -14.5569 -129.474 -7.56872 -1202.45 GPRESSAVG: 743900 517.259 59.8105 -118.669 51.9848 692.384 -4.06701 -120.053 -7.45332 -1202.17 ENERGY: 743900 6442.9261 12296.5759 5074.3695 253.3446 -113853.1438 1280.3764 1.0438 0.0000 35396.5234 -53107.9843 310.1223 -88504.5077 -52923.2623 309.8435 -11914.7435 126.5005 454578.1650 -4.5047 2.4908 SMD 744000 -9.90807 -10.277 1.97571 0 0 -280.536 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 744000 -11524.2 93.0299 -58.5681 93.0299 -12001.7 -318.612 -63.2072 -316.798 -13743.2 GPRESSURE: 744000 321.206 -10.5848 -205.966 -68.1025 497.885 -161.894 81.9452 -176.353 -1408.4 PRESSAVG: 744000 541.071 43.2425 39.9041 43.2425 661.041 -34.2923 35.5095 -32.0253 -1225.8 GPRESSAVG: 744000 541.3 40.2765 32.0479 35.6611 659.905 -29.2018 43.1926 -37.5597 -1225.65 TIMING: 744000 CPU: 17292.7, 0.0233745/step Wall: 17292.7, 0.0233745/step, 34.1267 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 744000 6336.2623 12202.6583 5118.1988 253.2861 -113707.7076 1125.7660 1.8334 0.0000 35482.7446 -53186.9583 310.8777 -88669.7028 -52996.8710 309.7792 -12423.0315 -196.4381 454221.3904 -7.8957 -8.1483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 744000 WRITING COORDINATES TO DCD FILE AT STEP 744000 WRITING COORDINATES TO RESTART FILE AT STEP 744000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 744000 FINISHED WRITING RESTART VELOCITIES SMD 744100 -9.61709 -10.3911 1.89763 0 0 -275.181 PRESSURE: 744100 -11727.6 -189.449 98.926 -189.449 -11601.1 -194.38 100.716 -197.433 -13802.5 GPRESSURE: 744100 399.166 -77.1642 264.805 -144.96 714.391 -109.184 92.004 18.4287 -1293.38 PRESSAVG: 744100 578.504 14.0671 64.543 14.0671 700.111 70.895 62.2235 67.7891 -1200.18 GPRESSAVG: 744100 581.397 11.9019 72.2099 13.539 691.804 65.5174 56.8729 58.8802 -1196.13 ENERGY: 744100 6314.5082 12350.4730 5068.9832 244.3085 -113406.6945 1067.2930 1.8061 0.0000 35200.6960 -53158.6264 308.4066 -88359.3224 -52968.8829 309.9343 -12377.0750 -59.9400 453913.1653 26.1464 25.6908 SMD 744200 -9.92611 -10.6264 1.94909 0 0 -278.825 PRESSURE: 744200 -11452.5 -306.157 -134.083 -306.157 -11138.3 -109.69 -137.634 -115.085 -13393.3 GPRESSURE: 744200 1046.13 -58.3259 -181.783 -186.046 1241.5 189.54 -31.1553 -98.0311 -1063.55 PRESSAVG: 744200 594.588 -136.648 33.735 -136.648 453.607 36.404 35.394 33.379 -1120.66 GPRESSAVG: 744200 586.898 -132.325 28.6678 -126.39 460.202 38.8099 24.4094 41.9276 -1124 ENERGY: 744200 6471.7394 12297.0054 5109.2773 254.8164 -113578.5214 1347.9117 2.0229 0.0000 34932.2559 -53163.4923 306.0547 -88095.7482 -52990.8505 308.4379 -11994.6980 408.0286 453731.5653 -24.1557 -25.6327 LDB: ============= START OF LOAD BALANCING ============== 17341.8 LDB: ============== END OF LOAD BALANCING =============== 17341.8 SMD 744300 -9.63333 -10.5804 2.08671 0 0 -288.457 PRESSURE: 744300 -12606.3 -232.12 113.47 -232.12 -11959.4 63.3848 108.21 59.909 -13383.6 GPRESSURE: 744300 141.076 96.4009 66.5061 -151.535 505.481 275.455 203.708 -63.4861 -1335.72 PRESSAVG: 744300 558.659 -100.501 54.5685 -100.501 497.338 52.3677 48.4272 48.073 -1073.94 GPRESSAVG: 744300 566.588 -103.049 57.488 -99.8166 495.59 52.9488 56.8633 53.2141 -1079.42 ENERGY: 744300 6447.2773 12342.9408 5062.1462 236.9737 -113569.4443 960.8755 2.5630 0.0000 35287.8646 -53228.8033 309.1703 -88516.6679 -53043.8342 309.2956 -12649.7266 -229.7212 454846.4681 -5.9807 -5.7476 LDB: ============= START OF LOAD BALANCING ============== 17344.1 LDB: TIME 17344.1 LOAD: AVG 1.54658 MAX 1.58432 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26554 LDB: TIME 17344.1 LOAD: AVG 1.54658 MAX 1.58432 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26554 LDB: ============== END OF LOAD BALANCING =============== 17344.1 SMD 744400 -9.73174 -10.3585 2.10944 0 0 -290.106 PRESSURE: 744400 -11924.2 -242.93 -21.5859 -242.93 -11901.2 -285.569 -30.8199 -286.199 -12829.2 GPRESSURE: 744400 747.795 7.072 -16.0903 -27.3628 582.083 -195.197 11.6232 -40.6233 -647.368 PRESSAVG: 744400 525.76 -4.57861 87.9127 -4.57861 431.635 73.3074 84.3082 67.3868 -907.3 GPRESSAVG: 744400 524.924 -3.11038 87.7559 -8.64485 435.125 57.7641 90.3069 64.673 -912.436 ENERGY: 744400 6364.0797 12386.7861 5053.5195 260.1465 -113877.4204 1317.1869 2.4911 0.0000 35200.2584 -53292.9521 308.4028 -88493.2105 -53107.1687 309.8067 -12218.1956 227.5033 454532.0749 16.6983 15.8709 SMD 744500 -9.6422 -10.4045 2.07832 0 0 -288.012 PRESSURE: 744500 -11528.6 -280.702 -82.4159 -280.702 -12112.3 179.944 -101.677 180.182 -13408.4 GPRESSURE: 744500 477.298 -145.725 55.9439 -228.718 357.405 199.476 -170.161 230.953 -1468.44 PRESSAVG: 744500 635.92 -66.686 30.7154 -66.686 508.327 -13.1264 21.2819 -13.8764 -1106.53 GPRESSAVG: 744500 627.45 -70.3715 34.8483 -67.7208 509.555 -6.04805 18.839 -18.8734 -1097.54 ENERGY: 744500 6376.4997 12149.9139 5055.6768 249.0886 -113517.1678 1177.0976 2.6952 0.0000 35157.7387 -53348.4572 308.0302 -88506.1959 -53160.4016 308.7623 -12349.7858 -211.2458 454743.6282 12.5718 13.1564 SMD 744600 -9.83322 -10.3161 1.8876 0 0 -274.831 PRESSURE: 744600 -12010.7 -128.338 397.073 -128.338 -12438.2 -24.1718 377.49 -12.6417 -12969.7 GPRESSURE: 744600 467.462 -148.295 268.713 -83.9926 238.133 1.79473 237.191 59.5632 -1154.22 PRESSAVG: 744600 659.486 -38.121 151.911 -38.121 353.044 52.1737 134.865 57.4871 -982.048 GPRESSAVG: 744600 658.545 -34.4276 143.41 -35.3733 347.427 51.3485 133.421 54.2833 -984.666 ENERGY: 744600 6384.6571 12292.3502 5073.5727 274.2687 -113452.4702 1039.1951 1.9294 0.0000 35138.0247 -53248.4723 307.8575 -88386.4970 -53062.8843 308.2237 -12472.8663 -149.5406 455123.2380 10.1605 7.1019 SMD 744700 -9.6291 -10.4489 2.15116 0 0 -293.213 PRESSURE: 744700 -11861.7 -162.416 326.703 -162.416 -11896.7 59.7764 312.891 56.8558 -13132.6 GPRESSURE: 744700 689.055 -91.5803 192.255 -29.2055 843.408 242.793 234.473 147.403 -647.649 PRESSAVG: 744700 602.812 -68.6841 151.597 -68.6841 461.841 149.554 140.385 147.556 -1088.82 GPRESSAVG: 744700 599.627 -71.1188 150.902 -70.1632 465.445 137.778 134.842 144.29 -1089.82 ENERGY: 744700 6358.1557 12101.2461 5052.5118 254.9673 -113478.4917 1125.4572 1.0483 0.0000 35361.9139 -53223.1914 309.8191 -88585.1053 -53036.2031 309.6820 -12297.0275 294.9380 453671.7833 -8.0554 -8.2497 SMD 744800 -9.91342 -10.2438 1.93424 0 0 -278.211 PRESSURE: 744800 -10847.9 35.0554 58.7582 35.0554 -11722.7 -186.106 45.092 -176.599 -13026.2 GPRESSURE: 744800 953.524 109.02 -41.8187 204.069 480.405 -50.9199 -92.9446 -139.51 -982.057 PRESSAVG: 744800 643.659 34.6583 205.396 34.6583 509.716 49.4472 190.517 56.4866 -1127.24 GPRESSAVG: 744800 645.635 36.7101 214.948 34.6088 501.867 57.8017 191.889 56.2248 -1132.41 ENERGY: 744800 6336.1979 12186.1267 5078.2855 249.4304 -113220.0659 893.7265 1.1574 0.0000 35284.9588 -53190.1827 309.1449 -88475.1416 -52997.8017 308.8936 -11865.5716 150.6239 454518.8714 8.7128 5.0304 SMD 744900 -9.75645 -10.4055 2.44745 0 0 -313.938 PRESSURE: 744900 -11508.6 -109.155 166.007 -109.155 -12069.2 -59.496 147.739 -39.0507 -13145 GPRESSURE: 744900 299.839 30.6249 -133.584 -180.495 310.486 -11.3937 41.5319 -4.69291 -1308.97 PRESSAVG: 744900 547.91 6.69667 58.3637 6.69667 502.036 57.6665 44.0626 73.9392 -1051.01 GPRESSAVG: 744900 545.074 11.334 51.2456 10.8114 509.958 62.2966 46.0288 76.6086 -1047.74 ENERGY: 744900 6358.6792 12107.1093 5078.7569 252.5576 -113347.8629 1010.4479 2.5649 0.0000 35470.1308 -53067.6163 310.7672 -88537.7470 -52880.0476 308.7136 -12240.9489 -232.8831 454503.6703 -0.3560 2.4317 SMD 745000 -9.62721 -10.4305 2.04246 0 0 -285.868 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 745000 -11188.3 -47.2448 159.713 -47.2448 -11281 -92.3619 151.347 -80.7408 -12525.1 GPRESSURE: 745000 1124.92 -41.576 3.74716 -216.402 985.556 18.148 -145.813 -35.6753 -649.555 PRESSAVG: 745000 635.749 51.8872 131.509 51.8872 468.66 114.899 122.81 127.54 -1180.58 GPRESSAVG: 745000 650.437 50.0337 128.062 46.6893 462.59 113.425 116.532 129.207 -1176.11 TIMING: 745000 CPU: 17315.9, 0.0232043/step Wall: 17315.9, 0.0232043/step, 33.8718 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 745000 6362.3938 12161.4162 5112.5699 253.2826 -113604.5312 1076.2722 1.4393 0.0000 35487.2758 -53149.8813 310.9174 -88637.1572 -52961.5217 309.9645 -11664.8104 486.9738 454384.7518 -25.3904 -21.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 745000 WRITING COORDINATES TO DCD FILE AT STEP 745000 WRITING COORDINATES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART VELOCITIES SMD 745100 -9.77016 -10.4539 1.55705 0 0 -252.212 PRESSURE: 745100 -12098.2 83.6911 113.397 83.6911 -12196 -64.2695 117.233 -49.8946 -13147.9 GPRESSURE: 745100 198.827 74.9784 243.329 -83.0297 339.152 -110.884 181.585 -80.6967 -1122.42 PRESSAVG: 745100 621.694 79.1768 33.6121 79.1768 524.656 129.171 30.8288 143.795 -1177.82 GPRESSAVG: 745100 617.122 74.169 41.9533 79.1131 530.162 130.748 44.7567 144.407 -1184 ENERGY: 745100 6433.6331 12142.8084 5016.7045 241.2272 -113503.6320 1167.1732 2.0304 0.0000 35396.8163 -53103.2388 310.1249 -88500.0551 -52910.6557 309.4259 -12480.6913 -194.8124 454787.4953 -10.4884 -12.2381 SMD 745200 -9.8067 -10.4153 1.58906 0 0 -254.506 PRESSURE: 745200 -10795.8 -21.8914 140.515 -21.8914 -11871.4 194.236 150.481 201.108 -13909.3 GPRESSURE: 745200 1093.21 -140.525 191.75 -159.873 772.059 162.237 189.395 176.94 -1262.39 PRESSAVG: 745200 737.074 39.5359 73.7665 39.5359 620.163 156.546 81.163 164.305 -1297.31 GPRESSAVG: 745200 728.871 38.8842 75.1628 27.7899 613.719 147.118 73.1343 165.722 -1283.38 ENERGY: 745200 6355.7445 12415.0574 5088.8611 255.0768 -113749.3991 1287.6695 1.7463 0.0000 35223.8847 -53121.3588 308.6098 -88345.2435 -52932.7988 309.8795 -12192.1460 200.9586 453586.7675 19.9751 19.7365 SMD 745300 -9.9218 -10.2264 1.63091 0 0 -257.483 PRESSURE: 745300 -11242.3 -109.225 -63.9875 -109.225 -12008.7 320.035 -52.5632 313.776 -13801.4 GPRESSURE: 745300 499.306 -288.226 -118.538 -164.015 194.675 97.0963 -106.273 218.654 -1728.22 PRESSAVG: 745300 859.863 7.7146 -9.91914 7.7146 522.895 157.765 0.903355 156.212 -1364.92 GPRESSAVG: 745300 866.404 13.8199 -11.4027 16.8184 529.447 170.024 -9.00629 151.741 -1371.72 ENERGY: 745300 6333.1240 12331.3211 5054.9986 238.5930 -113305.4840 1012.7287 1.2867 0.0000 35308.0699 -53025.3620 309.3473 -88333.4319 -52835.1814 310.4964 -12350.7882 -344.7475 455032.3231 5.9443 8.0436 SMD 745400 -9.65216 -10.0079 2.08785 0 0 -289.3 PRESSURE: 745400 -11697.7 216.71 -57.6077 216.71 -12057.7 -0.750765 -47.1363 3.84132 -13491.1 GPRESSURE: 745400 537.266 50.0941 278.437 196.63 339.895 126.913 237.747 74.2914 -1235.59 PRESSAVG: 745400 698.586 28.8451 78.7932 28.8451 424.534 272.241 89.2677 272.885 -1131.52 GPRESSAVG: 745400 706.439 28.9376 81.6236 28.2554 421.806 272.798 94.4825 268.356 -1137.47 ENERGY: 745400 6400.0157 12196.9199 5034.5089 259.3310 -113580.3437 1214.5331 1.3430 0.0000 35362.8948 -53110.7972 309.8277 -88473.6920 -52922.0020 309.9713 -12415.5206 -119.4760 454673.8087 -2.7997 -3.0751 SMD 745500 -9.74248 -10.3655 2.3998 0 0 -311.044 PRESSURE: 745500 -11645 -97.0215 -40.8329 -97.0215 -11801.9 -46.0247 -28.7085 -37.4086 -13178.5 GPRESSURE: 745500 712.569 2.18116 31.0602 -33.4092 815.994 -71.8533 37.7458 18.4852 -913.475 PRESSAVG: 745500 713.681 7.11256 28.0978 7.11256 455.915 218.42 39.5501 224.212 -1222.34 GPRESSAVG: 745500 712.524 -5.54418 19.3804 15.4671 454.624 211.51 46.8602 235.911 -1224.06 ENERGY: 745500 6363.2930 12233.5397 5078.1797 257.5887 -113636.0004 1401.2398 0.9354 0.0000 35214.1809 -53087.0433 308.5248 -88301.2242 -52896.4326 309.3520 -12208.4721 205.0291 455673.1310 -17.5807 -18.9719 SMD 745600 -9.89737 -10.2378 2.16846 0 0 -295.04 PRESSURE: 745600 -11350 -408.418 306.651 -408.418 -11732.5 185.295 306.501 201.329 -12513.8 GPRESSURE: 745600 966.031 -32.2501 104.885 -259.367 481.167 268.394 89.7363 122.819 -444.696 PRESSAVG: 745600 760.003 -13.2832 -13.059 -13.2832 345.527 150.786 -7.32028 161.771 -1119.45 GPRESSAVG: 745600 748.282 -13.0012 -6.29461 -16.7623 345.14 142.174 -15.6434 154.009 -1113.66 ENERGY: 745600 6330.6433 12309.7218 5087.2403 242.5575 -113857.0482 1400.1500 1.1189 0.0000 35337.1046 -53148.5118 309.6017 -88485.6164 -52959.8343 309.0925 -11865.3914 334.1669 454521.1831 -4.6383 -6.7451 SMD 745700 -10.0089 -10.6086 2.03323 0 0 -285.714 PRESSURE: 745700 -11798 -103.192 79.2048 -103.192 -11984.9 34.536 84.409 49.4266 -13015.8 GPRESSURE: 745700 580.442 -99.7872 -56.1328 -161.785 486.382 -23.6049 15.9671 231.289 -1014.23 PRESSAVG: 745700 580.386 -3.99551 189.672 -3.99551 458.161 98.8956 192.371 116.815 -1026.36 GPRESSAVG: 745700 578.852 5.52959 189.138 -14.3747 460.408 123.669 197.791 111.83 -1027 ENERGY: 745700 6357.4792 12176.5369 5073.6177 258.9449 -113403.3242 1147.3543 1.1844 0.0000 35216.8944 -53171.3125 308.5485 -88388.2069 -52987.1712 308.9348 -12266.2233 17.5315 454537.6230 4.0619 4.0863 SMD 745800 -9.91277 -10.5739 1.73678 0 0 -265.186 PRESSURE: 745800 -11456.2 -28.6621 101.847 -28.6621 -12070.9 -269.86 104.401 -267.197 -12955.2 GPRESSURE: 745800 686.01 -146.986 145.174 -147.11 624.458 -290.617 71.7297 -241.739 -976.619 PRESSAVG: 745800 609.108 43.7422 166.403 43.7422 413.04 -31.9375 173.642 -26.5192 -1013.82 GPRESSAVG: 745800 608.027 37.2558 169.147 37.9066 413.712 -38.2772 171.995 -17.937 -1012.02 ENERGY: 745800 6416.3943 12159.8674 5056.8233 257.4274 -113669.4977 1256.3057 0.5362 0.0000 35311.9297 -53210.2138 309.3812 -88522.1435 -53020.9945 308.8929 -12160.7883 111.2828 455118.8394 2.7751 3.2384 SMD 745900 -9.99823 -10.7032 2.15415 0 0 -294.254 PRESSURE: 745900 -12070.5 57.955 -128.889 57.955 -12014.4 200.819 -122.758 197.486 -13511.3 GPRESSURE: 745900 154.906 111.156 -14.6696 91.5568 189.155 27.4916 159.568 -20.8964 -1366.22 PRESSAVG: 745900 652.561 64.8999 65.4897 64.8999 494.595 92.7733 66.1668 93.7767 -1154.16 GPRESSAVG: 745900 655.613 67.8652 71.5084 81.8323 483.549 83.7445 67.5026 93.8404 -1154.12 ENERGY: 745900 6406.1175 12118.8235 5073.6953 237.6971 -113465.2548 1362.8267 0.8784 0.0000 35116.8354 -53148.3808 307.6719 -88265.2162 -52960.9496 308.5909 -12532.0769 -340.7203 456183.9481 -2.3363 -4.9866 SMD 746000 -9.86548 -10.6687 1.76518 0 0 -267.298 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 746000 -11472.6 -409.683 -118.42 -409.683 -11705.9 147.785 -107.646 145.619 -13140 GPRESSURE: 746000 660.383 -214.009 131.65 -271.826 660.367 79.17 255.421 210.31 -1118.93 PRESSAVG: 746000 697.694 13.0727 26.0306 13.0727 480.641 113.057 35.3853 108.865 -1220.06 GPRESSAVG: 746000 699.393 18.5973 21.0639 9.59764 492.718 122.19 33.5452 95.6435 -1220.25 TIMING: 746000 CPU: 17339.1, 0.0231925/step Wall: 17339.1, 0.0231925/step, 33.8481 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 746000 6351.3080 12382.9330 5002.6922 243.8470 -113628.9466 1406.1454 1.0698 0.0000 35172.1259 -53068.8254 308.1563 -88240.9513 -52886.4677 308.5683 -12106.1488 67.2719 455815.2519 -13.9082 -9.3792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 746000 WRITING COORDINATES TO DCD FILE AT STEP 746000 WRITING COORDINATES TO RESTART FILE AT STEP 746000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 746000 FINISHED WRITING RESTART VELOCITIES SMD 746100 -9.82973 -10.6918 1.99941 0 0 -283.642 PRESSURE: 746100 -11005.5 19.5889 -160.83 19.5889 -11694.5 -53.3642 -148.494 -56.4767 -13268.6 GPRESSURE: 746100 1096.65 149.433 -14.2334 169.33 692.007 -122.577 70.5225 -199.744 -1117.27 PRESSAVG: 746100 679.958 -60.3654 10.4911 -60.3654 542.045 26.5998 24.5576 22.9862 -1221.62 GPRESSAVG: 746100 681.434 -63.2893 -3.45944 -59.6245 542.101 30.118 26.6266 35.666 -1227.53 ENERGY: 746100 6337.6123 12225.9577 5070.9285 243.1680 -113615.7322 1381.2257 0.5658 0.0000 35250.1785 -53106.0957 308.8401 -88356.2742 -52918.8187 309.7422 -11989.4953 223.7957 456247.1565 0.1282 -1.3324 SMD 746200 -9.8866 -10.6889 2.30595 0 0 -305.009 PRESSURE: 746200 -12020.4 -218.595 144.912 -218.595 -11731.2 413.711 165.514 409.633 -13521.3 GPRESSURE: 746200 284.641 -204.119 152.415 -169.861 419.512 145.63 133.318 256.941 -1437.69 PRESSAVG: 746200 645.042 -37.8291 54.1479 -37.8291 501.312 115.945 69.14 110.979 -1126.9 GPRESSAVG: 746200 645.85 -43.7887 53.9253 -42.75 498.715 105.983 62.4804 96.0624 -1131.28 ENERGY: 746200 6436.4205 12127.1035 5086.8614 248.5434 -113715.7732 1318.8656 0.7783 0.0000 35441.1025 -53056.0979 310.5129 -88497.2003 -52871.1670 309.6667 -12424.3191 -244.5135 457220.6025 6.4862 4.4291 SMD 746300 -9.65413 -10.275 2.22309 0 0 -299.322 PRESSURE: 746300 -11668.9 115.689 308.978 115.689 -11029.8 282.348 323.515 278.01 -12542.1 GPRESSURE: 746300 967.059 13.1897 121.516 -134.44 988.04 73.9229 151.662 218.147 -512.005 PRESSAVG: 746300 543.58 21.2904 105.047 21.2904 677.935 -1.32784 118.434 -5.27807 -1126.76 GPRESSAVG: 746300 546.213 28.163 116.257 17.0054 679.44 -7.26438 117.275 7.85562 -1122.53 ENERGY: 746300 6346.7678 12286.8918 5060.7999 259.6326 -113851.3881 1609.4903 1.0165 0.0000 35301.8756 -52984.9135 309.2931 -88286.7892 -52800.2744 310.3042 -11746.9094 481.0314 456115.5906 31.5844 34.3751 SMD 746400 -9.93291 -10.4683 2.02362 0 0 -285.532 PRESSURE: 746400 -12151.6 154.972 -6.74835 154.972 -11601.8 283.353 13.4935 271.224 -13048.8 GPRESSURE: 746400 459.149 43.8112 -75.095 89.3445 745.307 206.403 -140.516 302.357 -1134.6 PRESSAVG: 746400 505.006 -40.0828 20.2626 -40.0828 644.509 164.186 37.5933 153.723 -1120.34 GPRESSAVG: 746400 500.148 -45.9775 20.6511 -39.2065 644.54 177.584 43.1579 146.315 -1114.8 ENERGY: 746400 6456.0920 12340.4818 5018.9631 243.8561 -113806.7124 1460.1891 2.4481 0.0000 35294.1752 -52990.5070 309.2256 -88284.6822 -52801.7807 309.9330 -12267.4007 23.2840 455335.8290 9.7259 9.9624 SMD 746500 -9.97017 -10.0551 2.32069 0 0 -306.242 PRESSURE: 746500 -12280.6 285.317 440.098 285.317 -11737.2 -68.3216 452.336 -77.6186 -12851.4 GPRESSURE: 746500 327.471 298.617 287.951 355.422 634.13 -19.1937 337.752 8.75264 -894.896 PRESSAVG: 746500 476.264 -42.7134 112.395 -42.7134 551.128 154.629 131.518 142.625 -1030.75 GPRESSAVG: 746500 477.252 -23.7207 103.141 -36.4924 548.694 144.189 136.022 153.328 -1033.82 ENERGY: 746500 6440.8497 12307.6238 5058.6947 231.1523 -113228.6398 1111.1730 1.8696 0.0000 35112.8214 -52964.4553 307.6367 -88077.2768 -52781.8205 309.9452 -12289.7468 22.2352 455651.4968 -1.1197 -2.6238 SMD 746600 -10.4645 -10.3769 2.46358 0 0 -316.239 PRESSURE: 746600 -11353.9 -86.9462 156.751 -86.9462 -11096.7 399.181 172.471 385.163 -12762.1 GPRESSURE: 746600 956.739 -65.0022 334.756 -161.675 829.017 228.843 112.155 291.285 -725.756 PRESSAVG: 746600 476.47 -52.112 168.546 -52.112 521.222 174.428 183.862 166.478 -1058.76 GPRESSAVG: 746600 474.857 -62.4324 175.801 -42.4102 514.484 174.93 175.683 174.117 -1058.82 ENERGY: 746600 6349.9957 12237.5712 5068.2284 221.2625 -113411.3242 1250.0981 2.2636 0.0000 35277.2395 -53004.6653 309.0772 -88281.9048 -52813.8942 308.6757 -11737.5602 353.3334 456383.3377 -20.3564 -23.1604 SMD 746700 -9.73059 -10.1408 2.59256 0 0 -325.27 PRESSURE: 746700 -12290.9 -261.601 -78.344 -261.601 -11981.9 19.881 -73.6216 7.98419 -13430.8 GPRESSURE: 746700 145.511 -122.87 166.011 -32.2826 186.319 176.056 -0.222525 193.54 -1482.93 PRESSAVG: 746700 523.525 12.6878 106.426 12.6878 530.557 131.051 117.9 117.193 -1164.68 GPRESSAVG: 746700 522.534 3.56495 106.957 4.13309 534.416 132.739 116.121 100.481 -1158.32 ENERGY: 746700 6431.2412 12306.4003 5060.5354 251.7075 -113558.3744 1248.1488 1.4657 0.0000 35324.7427 -52934.1329 309.4934 -88258.8756 -52750.9431 309.3747 -12567.8988 -383.7000 456285.2994 -36.8653 -33.7887 SMD 746800 -9.589 -10.1919 2.61908 0 0 -327.182 PRESSURE: 746800 -12046.6 -200.43 299.2 -200.43 -11306 -59.7982 315.675 -70.6242 -13572.9 GPRESSURE: 746800 426.677 -43.2363 139.958 39.3756 618.464 116.731 39.9395 147.429 -1689.29 PRESSAVG: 746800 627.099 -151.6 45.3366 -151.6 629.853 104.434 52.872 93.7646 -1267.91 GPRESSAVG: 746800 628.14 -149.915 40.4545 -150.01 636.877 108.166 62.7002 98.4642 -1268.12 ENERGY: 746800 6459.8169 12329.3962 5080.3623 253.5617 -113454.8941 1085.5800 1.1976 0.0000 35350.7735 -52894.2058 309.7215 -88244.9792 -52701.0511 310.2755 -12308.5146 -214.7169 455888.6855 -3.6511 -1.0343 SMD 746900 -9.6015 -10.1984 2.162 0 0 -295.494 PRESSURE: 746900 -11695.7 135.369 329.588 135.369 -10863.3 379.152 335.001 377.228 -13407.5 GPRESSURE: 746900 655.664 49.2735 87.9605 -16.538 975.927 376.342 -28.4133 271.255 -1126.38 PRESSAVG: 746900 567.829 -77.3339 64.6425 -77.3339 580.272 65.0032 77.2839 55.7899 -1170.14 GPRESSAVG: 746900 567.808 -78.0302 76.1507 -81.2263 572.264 60.9646 74.7316 60.0489 -1176.92 ENERGY: 746900 6483.4797 12281.7148 5090.1871 241.9413 -113480.4884 1405.1041 0.5139 0.0000 35114.3974 -52863.1502 307.6505 -87977.5475 -52683.4794 309.8368 -11988.7985 168.4031 455828.0186 -7.3467 -12.2811 SMD 747000 -9.59264 -10.3036 1.97918 0 0 -282.862 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 747000 -11786.1 219.942 324.307 219.942 -10984.1 550.778 327.13 547.934 -13515.6 GPRESSURE: 747000 502.772 25.7009 150.264 126.334 1218.36 515.257 120.136 453.899 -1215.8 PRESSAVG: 747000 534.571 -49.0885 128.475 -49.0885 548.692 222.572 132.335 219.752 -1138.05 GPRESSAVG: 747000 542.697 -48.5653 118.732 -38.8315 554.096 223.303 125.289 211.79 -1136.91 TIMING: 747000 CPU: 17362.4, 0.0233383/step Wall: 17362.4, 0.0233383/step, 34.0545 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 747000 6393.7503 12300.1720 5105.2015 268.4207 -113287.8462 1346.8089 0.5613 0.0000 35046.3293 -52826.6024 307.0541 -87872.9316 -52647.6582 309.3524 -12095.2537 168.4421 456723.4061 -18.2614 -13.3727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 747000 WRITING COORDINATES TO DCD FILE AT STEP 747000 WRITING COORDINATES TO RESTART FILE AT STEP 747000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 747000 FINISHED WRITING RESTART VELOCITIES SMD 747100 -9.53184 -10.3073 1.85502 0 0 -274.304 PRESSURE: 747100 -11487 12.7094 18.3181 12.7094 -11434.9 402.352 31.3138 399.961 -13106.3 GPRESSURE: 747100 768.194 40.8394 196.319 -41.271 757.925 376.663 231.129 485.142 -767.702 PRESSAVG: 747100 503.651 41.0501 122.626 41.0501 527.986 175.191 129.373 169.022 -1078.82 GPRESSAVG: 747100 497.776 41.2851 127.079 30.8437 531.718 171.865 140.705 164.677 -1076.57 ENERGY: 747100 6428.1255 12421.5104 5088.6346 247.4446 -113210.2299 1114.2307 1.0250 0.0000 35030.7995 -52878.4596 306.9181 -87909.2591 -52690.7768 308.2721 -12009.3898 252.8055 456463.9089 -15.7280 -15.6922 SMD 747200 -9.3847 -10.257 1.86593 0 0 -275.132 PRESSURE: 747200 -11909.2 -303.131 351.552 -303.131 -12286.1 426.794 372.916 406.361 -13406.9 GPRESSURE: 747200 786.621 -294.429 312.093 -450.228 469.936 355.818 306.701 270.699 -1270.87 PRESSAVG: 747200 476.155 18.2373 146.847 18.2373 506.703 158.889 160.342 149.433 -1007.3 GPRESSAVG: 747200 478.541 20.0519 141.597 28.6794 503.375 161.776 151.605 157.952 -1018.77 ENERGY: 747200 6454.1935 12358.8458 5069.9811 265.6820 -113505.1089 1268.1601 2.3531 0.0000 35188.3433 -52897.5500 308.2984 -88085.8933 -52715.0007 309.5585 -12534.0450 -4.7696 455700.5309 -8.1482 -12.2853 SMD 747300 -9.92203 -10.3819 1.67017 0 0 -261.6 PRESSURE: 747300 -11948.8 -129.309 186.684 -129.309 -11676.6 543.395 199.83 526.932 -13268.3 GPRESSURE: 747300 589.154 -63.127 276.541 -85.2868 744.881 651.669 403.372 269.122 -1212.52 PRESSAVG: 747300 591.659 -98.8261 171.585 -98.8261 576.911 96.814 190.35 78.0292 -1073.52 GPRESSAVG: 747300 592.903 -98.1135 168.882 -105.024 571.116 100.088 197.176 79.9796 -1069.39 ENERGY: 747300 6392.5126 12508.8937 5049.2062 258.7876 -113436.6550 988.5239 1.5073 0.0000 35340.5879 -52896.6358 309.6323 -88237.2237 -52709.9857 309.8381 -12297.8901 40.5043 456057.7702 31.6833 31.5425 SMD 747400 -9.65359 -10.4671 1.71483 0 0 -264.773 PRESSURE: 747400 -11914.3 -126.186 -27.8995 -126.186 -11699.1 -193.61 -13.3347 -213.776 -12691.6 GPRESSURE: 747400 320.19 -33.5829 193.689 -41.7059 566.414 -90.759 40.0427 -167.321 -668.991 PRESSAVG: 747400 376.414 6.29221 167.261 6.29221 629.965 61.9838 184.097 40.4822 -1035.48 GPRESSAVG: 747400 365.304 10.7181 169.45 7.60474 624.424 59.8212 177.931 33.5683 -1032.17 ENERGY: 747400 6452.3987 12337.9997 5064.8719 263.4451 -113650.2070 1366.8714 2.0209 0.0000 35146.9726 -53015.6268 307.9359 -88162.5994 -52835.1560 310.1636 -12101.6539 72.5372 455018.2684 -9.6998 -14.1471 SMD 747500 -9.81465 -10.6871 1.60595 0 0 -257.277 PRESSURE: 747500 -12116 -23.4202 293.072 -23.4202 -11589 -24.2073 301.616 -36.4038 -12552.8 GPRESSURE: 747500 239.288 -44.3877 183.01 -42.6691 678.389 -25.581 398.324 -70.1187 -779.621 PRESSAVG: 747500 410.52 110.185 203.573 110.185 507.037 -60.8415 213.044 -75.2989 -884.103 GPRESSAVG: 747500 418.627 104.536 202.154 118.372 510.486 -68.6762 201.779 -61.2848 -884.794 ENERGY: 747500 6281.0895 12397.9505 5062.9207 242.4779 -113628.8106 1316.2867 0.7713 0.0000 35226.0987 -53101.2153 308.6292 -88327.3140 -52909.4215 309.0219 -12085.9617 46.0188 455226.9255 11.1513 14.7728 SMD 747600 -9.85824 -10.4632 1.58693 0 0 -256.025 PRESSURE: 747600 -11659.9 85.2552 189.221 85.2552 -10952.9 -75.6726 190.965 -77.2727 -12713.1 GPRESSURE: 747600 626.445 -228.871 110.037 32.5297 920.714 -77.0353 244.13 -140.597 -1013.65 PRESSAVG: 747600 485.867 -20.2299 -29.0881 -20.2299 518.047 17.9503 -23.3572 10.7931 -1018.74 GPRESSAVG: 747600 492.08 -12.2307 -21.4015 -29.9949 521.939 17.3573 -8.39731 5.90162 -1021.39 ENERGY: 747600 6446.4448 12311.5835 5033.8764 240.5274 -113360.8377 1158.8034 0.5122 0.0000 35092.5842 -53076.5057 307.4594 -88169.0899 -52898.9334 309.0912 -11775.3129 177.8352 455241.9715 -4.9424 -2.4567 SMD 747700 -10.1138 -10.3088 1.49579 0 0 -249.762 PRESSURE: 747700 -11498.5 103.707 307.666 103.707 -11396.1 230.277 315.852 221.548 -13032 GPRESSURE: 747700 498.621 192.73 230.484 28.9645 662.35 248 208.31 412.001 -1009.8 PRESSAVG: 747700 502.855 -58.3709 139.243 -58.3709 527.157 67.5563 148.669 64.0291 -978.753 GPRESSAVG: 747700 508.134 -76.4805 137.652 -51.2702 528.571 73.3918 138.982 58.0402 -976.881 ENERGY: 747700 6430.9416 12268.0243 5052.7298 235.6489 -113530.9127 1215.3007 0.5253 0.0000 35232.1851 -53095.5570 308.6825 -88327.7421 -52911.1383 309.1898 -11975.5532 50.3913 455021.2816 17.0865 19.9413 SMD 747800 -10.0286 -10.6308 1.84025 0 0 -273.765 PRESSURE: 747800 -11785.9 -250.382 -85.9489 -250.382 -12009.6 -196.357 -80.1434 -201.172 -13232.8 GPRESSURE: 747800 570.5 -177.586 -7.22008 -252.538 492.724 -71.4519 -46.9411 -55.1748 -1077.96 PRESSAVG: 747800 439.923 31.3617 55.9104 31.3617 530.208 82.4431 63.7618 72.7667 -969.973 GPRESSAVG: 747800 435.431 42.6273 49.3171 25.8731 530.604 83.8008 63.1612 73.8169 -968.018 ENERGY: 747800 6387.4524 12330.8628 5054.4213 258.0901 -113516.4629 1192.5544 0.3270 0.0000 35111.3846 -53181.3702 307.6241 -88292.7548 -52994.1419 308.5469 -12342.7560 -4.9106 454497.9703 0.0523 -0.6609 SMD 747900 -10.144 -10.5884 1.99803 0 0 -284.797 PRESSURE: 747900 -11832.7 -288.201 -49.3539 -288.201 -11667 -232.153 -40.2825 -235.099 -12485.2 GPRESSURE: 747900 904.529 -89.5184 13.9387 -258.321 776.1 8.45431 91.658 -89.1796 -353.239 PRESSAVG: 747900 531.335 -101.003 69.2709 -101.003 580.139 39.0151 81.4262 32.9953 -1148.7 GPRESSAVG: 747900 523.424 -96.4056 69.0813 -89.868 585.252 42.3197 86.946 31.7721 -1144.57 ENERGY: 747900 6402.7230 12260.4324 4989.6575 238.9342 -113578.7712 1183.0102 0.2927 0.0000 35330.3904 -53173.3308 309.5429 -88503.7211 -52985.7191 308.5674 -11994.9817 442.4631 453306.0443 -12.4092 -11.9648 SMD 748000 -10.0249 -10.9127 1.80776 0 0 -271.646 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 748000 -11911.7 -279.606 106.141 -279.606 -11557.1 -127.101 120.041 -130.172 -13183.7 GPRESSURE: 748000 524.202 -124.194 58.6314 -133.247 684.747 24.1084 109.717 -85.2711 -1116.72 PRESSAVG: 748000 581.971 -210.34 81.2794 -210.34 542.703 -2.10067 90.3106 -3.51429 -1093.16 GPRESSAVG: 748000 581.775 -212.525 76.0216 -221.641 538.452 -4.0398 89.1749 -0.849762 -1099.53 TIMING: 748000 CPU: 17385.7, 0.0232851/step Wall: 17385.7, 0.0232851/step, 33.9704 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 748000 6490.6937 12278.6680 5037.1118 270.5824 -113584.9875 1137.5256 0.7439 0.0000 35256.0091 -53113.6530 308.8912 -88369.6621 -52926.9868 309.9916 -12217.4790 30.7430 454212.4316 10.5059 6.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 748000 WRITING COORDINATES TO DCD FILE AT STEP 748000 WRITING COORDINATES TO RESTART FILE AT STEP 748000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 748000 FINISHED WRITING RESTART VELOCITIES SMD 748100 -9.99787 -10.4997 1.99641 0 0 -284.823 PRESSURE: 748100 -12066.6 -345.444 -31.5189 -345.444 -11868.8 -15.8643 -29.788 -6.68112 -13677.6 GPRESSURE: 748100 467.968 -88.1449 41.1752 -55.0717 459.709 103.262 107.609 51.9805 -1316.09 PRESSAVG: 748100 560.72 -199.78 59.1097 -199.78 601.676 -36.7774 67.4267 -32.8785 -1158.71 GPRESSAVG: 748100 556.202 -198.775 64.6238 -196.547 595.863 -38.5865 72.0029 -28.7456 -1156.61 ENERGY: 748100 6517.0779 12337.5000 5065.0381 232.9277 -113150.0200 962.3622 0.2862 0.0000 35031.6521 -53003.1759 306.9255 -88034.8280 -52817.5997 309.5469 -12537.6487 -129.4701 454792.3575 1.2282 -1.5156 SMD 748200 -9.83709 -10.7125 2.12298 0 0 -293.686 PRESSURE: 748200 -11597.8 -290.077 -62.9337 -290.077 -11793.7 -180.64 -55.9415 -186.433 -13326.2 GPRESSURE: 748200 182.706 -16.8656 -50.5589 -80.1294 416.319 14.7397 84.8775 -167.282 -1460.24 PRESSAVG: 748200 563.179 -97.7426 -10.3563 -97.7426 582.227 2.728 -12.3319 7.05154 -1097.37 GPRESSAVG: 748200 561.474 -105.038 2.528 -108.205 586.772 2.70202 -22.3124 4.4916 -1102.42 ENERGY: 748200 6533.2831 12218.2818 5046.0528 252.5465 -113169.5283 1006.1067 0.5012 0.0000 35176.0016 -52936.7547 308.1902 -88112.7563 -52751.2207 308.4746 -12239.2341 -287.0725 455114.6893 16.0115 15.2747 LDB: ============= START OF LOAD BALANCING ============== 17434.8 LDB: ============== END OF LOAD BALANCING =============== 17434.8 SMD 748300 -9.74815 -10.5235 2.38705 0 0 -312.103 PRESSURE: 748300 -10633.4 -459.432 -47.6399 -459.432 -11224.7 -439.717 -42.0405 -450.514 -13273.7 GPRESSURE: 748300 1125.14 -111.652 33.7205 -27.2378 873.059 -175.414 -36.7203 -337.247 -1108.6 PRESSAVG: 748300 572.953 -191.612 19.0061 -191.612 542.311 -77.5846 22.481 -81.1198 -995.431 GPRESSAVG: 748300 577.166 -189.061 3.35115 -178.463 544.621 -68.5984 27.4832 -84.6708 -993.509 ENERGY: 748300 6456.7156 12099.3125 5122.1840 270.1548 -113043.7159 1099.7965 0.7263 0.0000 35115.8601 -52878.9661 307.6633 -87994.8262 -52691.9753 309.2694 -11710.6084 296.5322 454253.6426 39.9444 42.7594 LDB: ============= START OF LOAD BALANCING ============== 17437.2 LDB: TIME 17437.2 LOAD: AVG 1.54567 MAX 1.58653 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26306 LDB: TIME 17437.2 LOAD: AVG 1.54567 MAX 1.58653 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26306 LDB: ============== END OF LOAD BALANCING =============== 17437.2 SMD 748400 -9.49222 -10.1436 1.81309 0 0 -272.294 PRESSURE: 748400 -11774.5 -333.689 63.9867 -333.689 -11669 -40.9493 67.554 -45.491 -13519.3 GPRESSURE: 748400 601.216 -135.627 -41.364 -152.906 699.926 32.0371 218.622 91.6826 -1313.9 PRESSAVG: 748400 526.325 -177.536 0.708487 -177.536 453.126 -68.1369 1.96513 -74.9898 -1096.51 GPRESSAVG: 748400 536.627 -184.071 3.14986 -179.021 455.99 -67.8706 -3.47571 -68.8126 -1092.7 ENERGY: 748400 6386.1544 12180.6083 5116.7369 279.1262 -113228.3213 1045.0614 0.2796 0.0000 35226.5664 -52993.7881 308.6333 -88220.3545 -52804.1035 308.3425 -12320.9198 -4.2526 455035.9890 -39.0188 -33.3596 SMD 748500 -10.0798 -10.2396 2.09855 0 0 -292.198 PRESSURE: 748500 -11847.5 -102.333 224.763 -102.333 -12071 -221.639 235.94 -220.003 -13646.7 GPRESSURE: 748500 322.903 -23.4765 238.089 -85.316 136.965 22.5133 69.9674 -65.5631 -1575.63 PRESSAVG: 748500 516.647 -39.5205 -42.4435 -39.5205 638.904 53.227 -32.9199 49.7069 -1138.45 GPRESSAVG: 748500 505.562 -31.746 -42.4175 -40.8609 631.128 51.3144 -18.8493 48.1056 -1141.34 ENERGY: 748500 6482.6571 12090.7225 5052.3858 261.7108 -113196.5678 1054.2624 0.4844 0.0000 35169.5082 -53084.8366 308.1334 -88254.3449 -52896.9919 308.8321 -12521.7485 -371.9212 455282.9308 5.6997 -1.5485 SMD 748600 -10.1966 -9.92167 1.78917 0 0 -270.772 PRESSURE: 748600 -11689.1 28.456 0.588519 28.456 -11525.6 -156.13 3.98485 -152.015 -12689.9 GPRESSURE: 748600 748.602 -47.9262 -11.6719 -147.487 587.814 88.3629 37.0074 101.99 -650.743 PRESSAVG: 748600 541.241 -106.066 5.76511 -106.066 593.736 82.6658 12.2813 88.4584 -1066.51 GPRESSAVG: 748600 537.342 -109.872 20.6258 -104.237 595.501 70.2543 5.24214 89.4149 -1065.91 ENERGY: 748600 6354.8593 12100.4003 5035.2811 245.8722 -113399.7293 1193.3000 1.0929 0.0000 35419.1382 -53049.7853 310.3205 -88468.9236 -52857.6240 308.6371 -11968.1996 228.5576 454953.8709 22.8207 22.3102 SMD 748700 -9.88665 -10.0648 1.65764 0 0 -261.703 PRESSURE: 748700 -11494.1 -39.6285 -199.315 -39.6285 -11224.7 -99.5559 -196.595 -93.3772 -12725.9 GPRESSURE: 748700 744.32 -30.427 -92.4968 25.0199 885.565 124.382 -202.208 105.274 -821.628 PRESSAVG: 748700 455.53 -65.847 -18.0704 -65.847 546.047 0.851121 -9.6703 4.15471 -1100.78 GPRESSAVG: 748700 468.464 -62.0076 -35.9697 -61.6805 549.851 6.34487 -8.14887 5.19951 -1100.65 ENERGY: 748700 6330.4680 12243.8947 5092.7809 254.1894 -113386.8079 1302.1344 0.7428 0.0000 35211.6223 -52950.9753 308.5023 -88162.5976 -52764.1583 309.2239 -11814.8995 269.4191 456009.6954 -33.0692 -27.4444 SMD 748800 -9.35323 -10.0308 1.69429 0 0 -264.319 PRESSURE: 748800 -12217.4 -177.028 -195.608 -177.028 -12181.2 -493.286 -185.843 -492.152 -13540 GPRESSURE: 748800 202.085 -199.925 -113.046 -236.387 306.203 -23.2185 -85.7461 -252.299 -1411.75 PRESSAVG: 748800 485.378 -90.3744 -14.229 -90.3744 504.675 -54.0827 -6.75814 -52.8465 -1016.87 GPRESSAVG: 748800 482.146 -92.5474 -2.05196 -101.717 500.764 -52.2198 -8.15763 -53.1478 -1015.97 ENERGY: 748800 6438.7824 12050.0936 5075.6124 273.5318 -112990.6820 951.8659 0.5367 0.0000 35212.1465 -52988.1128 308.5069 -88200.2593 -52805.2758 308.5787 -12646.1988 -301.1525 456375.3279 -8.9399 -11.0190 SMD 748900 -9.45016 -9.95021 1.72606 0 0 -266.595 PRESSURE: 748900 -12050.3 147.888 217.743 147.888 -11678.4 -258.703 218.559 -250.802 -13686.3 GPRESSURE: 748900 194.558 85.9298 139.919 -56.5828 573.782 -105.086 225.465 -231.528 -1500.24 PRESSAVG: 748900 555.541 -75.8191 -86.2585 -75.8191 518.932 -36.7906 -80.2146 -34.815 -1019.16 GPRESSAVG: 748900 549.142 -66.1979 -88.3824 -71.5094 512.518 -38.2328 -79.9708 -34.707 -1018.72 ENERGY: 748900 6432.2681 12174.9465 5123.5179 259.0212 -113205.7804 798.5267 0.1243 0.0000 35418.0529 -52999.3229 310.3110 -88417.3758 -52808.7254 309.8796 -12471.6801 -243.9673 455765.0027 18.4371 14.3145 SMD 749000 -9.74456 -10.2424 1.79711 0 0 -271.601 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 749000 -11207.4 -136.518 175.778 -136.518 -11558.7 -164.895 174.975 -147.893 -13255.4 GPRESSURE: 749000 725.876 -10.695 71.4766 66.2835 719.213 -374.803 72.5036 -208.378 -1292.93 PRESSAVG: 749000 590.738 -98.0174 29.3375 -98.0174 734.406 -22.991 28.8622 -12.7667 -1272.09 GPRESSAVG: 749000 592.199 -103.573 28.5353 -92.9994 734.195 -24.3729 20.7887 -22.9225 -1273.95 TIMING: 749000 CPU: 17409, 0.0233455/step Wall: 17409, 0.0233455/step, 34.052 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 749000 6374.8143 12217.0958 5049.6809 244.3570 -113162.2172 1019.3698 0.6151 0.0000 35360.5161 -52895.7681 309.8068 -88256.2842 -52708.5877 309.8070 -12007.1802 50.7203 454712.1123 17.6833 17.4826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 749000 WRITING COORDINATES TO DCD FILE AT STEP 749000 WRITING COORDINATES TO RESTART FILE AT STEP 749000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 749000 FINISHED WRITING RESTART VELOCITIES SMD 749100 -9.7921 -10.6747 1.58096 0 0 -256.653 PRESSURE: 749100 -12036.6 -492.235 292.946 -492.235 -12294.6 75.2908 293.119 80.3467 -13938.6 GPRESSURE: 749100 169.55 -117.277 307.11 -150.159 187.672 184.439 54.4259 106.776 -1674.81 PRESSAVG: 749100 593.783 -55.8673 51.8907 -55.8673 678.62 51.3248 49.657 65.6859 -1266.4 GPRESSAVG: 749100 601.021 -49.159 59.0434 -69.466 677.887 47.8351 44.5076 64.7768 -1263.54 ENERGY: 749100 6469.1823 12080.0453 5081.5645 250.4513 -113306.8220 1063.0340 1.6675 0.0000 35438.8151 -52922.0620 310.4929 -88360.8771 -52726.6138 309.7731 -12756.6263 -439.1959 455483.8093 2.0005 5.1212 SMD 749200 -10.0392 -10.4384 1.96472 0 0 -283.385 PRESSURE: 749200 -11701.3 -547.774 322.298 -547.774 -11546.8 239.974 315.529 244.887 -13184.2 GPRESSURE: 749200 336.411 -269.408 -78.9032 -248.429 569.448 194.971 168.031 -23.0345 -1173.88 PRESSAVG: 749200 610.009 -85.3556 1.88455 -85.3556 557.869 121.551 -3.31326 133.927 -1063.13 GPRESSAVG: 749200 613.359 -98.3277 -6.01995 -71.164 561.128 126.112 14.5822 136.616 -1068.04 ENERGY: 749200 6392.3791 12277.9496 5052.3365 243.4404 -113190.4928 1049.9273 1.1814 0.0000 35288.3031 -52884.9754 309.1742 -88173.2785 -52695.2666 309.8520 -12144.0995 -89.3414 456406.7300 34.9165 35.4813 SMD 749300 -9.6524 -10.353 1.6857 0 0 -264.069 PRESSURE: 749300 -12111.9 -214.923 293.153 -214.923 -11495.3 -48.4797 286.169 -48.4807 -13288.4 GPRESSURE: 749300 266.135 -37.9097 44.7886 46.6327 477.115 -69.3955 37.3574 -60.5163 -1547.91 PRESSAVG: 749300 464.101 -159.786 66.7152 -159.786 566.288 57.3621 58.8662 59.2031 -1130.19 GPRESSAVG: 749300 457.92 -156.204 66.341 -168.118 566.126 53.0811 45.9455 66.5011 -1127.52 ENERGY: 749300 6442.1857 12116.8364 5024.2331 226.3613 -113293.1504 1166.3857 0.5931 0.0000 35429.0185 -52887.5366 310.4070 -88316.5552 -52697.4193 310.1522 -12298.5536 -268.2206 456020.2464 -33.2656 -34.4921 SMD 749400 -9.88446 -10.1866 2.26255 0 0 -304.217 PRESSURE: 749400 -11869.2 -442.439 215.745 -442.439 -11206.9 -16.1722 194.607 -5.39844 -13231.6 GPRESSURE: 749400 447.342 -129.181 39.7215 -216.917 781.627 -301.827 110.077 -31.0963 -1009.19 PRESSAVG: 749400 521.062 -137.078 127.159 -137.078 563.528 69.7182 113.27 74.2173 -1057.23 GPRESSAVG: 749400 513.461 -144.126 124.709 -125.35 570.34 71.4725 108.404 68.9926 -1051.31 ENERGY: 749400 6395.6841 12271.7969 5049.0771 252.8848 -113065.1409 1010.2299 1.4060 0.0000 35176.2090 -52907.8531 308.1921 -88084.0621 -52724.8120 309.8401 -12102.5364 73.2591 456239.3880 9.1213 10.8289 SMD 749500 -9.99852 -10.0969 1.67339 0 0 -263.352 PRESSURE: 749500 -11812.4 -201.458 258.301 -201.458 -11826.9 342.668 235.388 344.588 -13051.1 GPRESSURE: 749500 779.105 -88.2254 162.966 -19.542 460.117 61.809 179.526 25.3985 -797.468 PRESSAVG: 749500 565.231 -62.9059 119.977 -62.9059 565.524 86.8415 95.6872 89.7387 -1101.57 GPRESSAVG: 749500 579.252 -63.083 122.856 -70.1596 564.585 89.6864 103.935 87.3487 -1101.32 ENERGY: 749500 6514.0550 12291.7242 5064.0649 252.0850 -113324.6081 1364.8567 1.5666 0.0000 34930.7536 -52905.5021 306.0415 -87836.2557 -52732.2927 309.5014 -12230.1271 147.2514 456826.2192 9.7271 14.1733 SMD 749600 -10.286 -9.95337 2.21699 0 0 -301.191 PRESSURE: 749600 -11692.7 -181.827 134.489 -181.827 -11608.9 256.433 112.99 262.618 -13195.7 GPRESSURE: 749600 493.572 -187.627 78.3661 -274.419 488.962 190.211 159.016 214.826 -1100.35 PRESSAVG: 749600 571.907 -24.0182 49.5492 -24.0182 525.769 92.0784 26.4862 98.4367 -1119.22 GPRESSAVG: 749600 561.663 -29.0429 58.7318 -32.7919 516.866 92.3765 25.5562 99.1312 -1120.64 ENERGY: 749600 6466.2468 12257.0799 5050.4620 250.6522 -113256.6814 1212.1928 1.6108 0.0000 35117.2784 -52901.1585 307.6758 -88018.4369 -52725.1109 309.2455 -12165.7707 -39.2727 457926.3782 -7.1823 -14.0366 SMD 749700 -9.76134 -10.3845 1.29263 0 0 -237.036 PRESSURE: 749700 -12009.8 -333.973 -231.099 -333.973 -11182.5 179.951 -251.355 185.229 -13044.4 GPRESSURE: 749700 656.372 -359.183 -31.6586 -218.608 996.836 -60.8521 -221.881 103.342 -728.869 PRESSAVG: 749700 590.792 -20.8164 55.2154 -20.8164 579.401 171.679 33.9259 178.199 -1119.77 GPRESSAVG: 749700 593.902 -22.8413 39.9987 -17.6313 580.625 170.325 43.415 187.871 -1121.83 ENERGY: 749700 6414.4479 12102.8301 4998.0631 256.4531 -113332.9969 1428.4580 1.2941 0.0000 35288.7493 -52842.7013 309.1781 -88131.4506 -52660.9499 309.6155 -12078.9307 308.1131 456794.2393 16.8087 17.5665 SMD 749800 -10.0234 -9.70548 1.86687 0 0 -277.004 PRESSURE: 749800 -11752.9 -236.63 319.747 -236.63 -11888 298.951 303.075 307.81 -12962.4 GPRESSURE: 749800 654.419 -241.975 266.176 4.81598 214.969 110.238 140.068 209.133 -1094.78 PRESSAVG: 749800 510.491 -123.906 69.2612 -123.906 610.209 72.4362 50.7373 80.1177 -1096.78 GPRESSAVG: 749800 507.504 -104.005 78.5011 -123.916 610.526 71.4073 38.6095 80.3367 -1097.62 ENERGY: 749800 6455.2936 12314.3397 5032.1808 248.0504 -113165.1127 1149.7417 1.1052 0.0000 35146.0381 -52818.3632 307.9277 -87964.4013 -52644.5335 309.3540 -12201.0820 -75.1306 458005.5695 7.9740 6.8043 SMD 749900 -9.93539 -9.95164 1.67046 0 0 -263.427 PRESSURE: 749900 -11326.2 -50.7041 416.958 -50.7041 -11759.9 115.358 396.973 126.49 -13209.5 GPRESSURE: 749900 758.067 -162.993 219.701 -40.6779 246.27 82.9227 53.0445 154.638 -1117.87 PRESSAVG: 749900 635.487 -158.531 12.088 -158.531 494.138 89.1255 -7.48323 97.6249 -1116.73 GPRESSAVG: 749900 634.767 -159.684 7.82542 -156.32 502.652 93.2397 -3.57952 87.5713 -1128.56 ENERGY: 749900 6561.9536 12231.4284 5011.9916 254.2406 -113435.1830 1327.0267 1.8476 0.0000 35062.0787 -52984.6157 307.1921 -88046.6944 -52808.4576 309.3451 -12098.5043 -37.8443 456804.4944 4.2975 2.9528 SMDTITLE: TS CURRENT_POSITION FORCE SMD 750000 -9.53221 -10.0061 1.71304 0 0 -266.455 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 750000 -11948.7 -353.252 379.034 -353.252 -11848.7 195.666 354.453 201.773 -12900.3 GPRESSURE: 750000 424.291 -189.499 66.6164 -211.448 417.191 246.827 237.306 334.862 -907.648 PRESSAVG: 750000 557.991 -61.7504 135.425 -61.7504 414.822 16.0873 113.207 24.3075 -1010.02 GPRESSAVG: 750000 560.839 -76.223 138.193 -47.0485 413.691 16.4923 115.078 29.3723 -988.821 TIMING: 750000 CPU: 17432.2, 0.023203/step Wall: 17432.2, 0.023203/step, 33.8377 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750000 6371.2662 12058.1049 5086.6543 236.7709 -113316.4314 1146.6145 2.1779 0.0000 35450.1410 -52964.7018 310.5921 -88414.8427 -52778.4374 308.9248 -12232.5577 -22.0552 455845.9106 -12.4020 -4.7637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750000 WRITING COORDINATES TO DCD FILE AT STEP 750000 WRITING COORDINATES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART VELOCITIES SMD 750100 -9.55137 -10.1569 1.70076 0 0 -265.671 PRESSURE: 750100 -11591.2 -96.6916 233.435 -96.6916 -11637.2 -65.1945 203.601 -56.0076 -13703.2 GPRESSURE: 750100 370.118 -47.9099 220.21 7.81031 549.463 212.519 152.84 133.177 -1620.82 PRESSAVG: 750100 600.767 -46.0548 77.4936 -46.0548 589.259 39.0977 50.865 47.6065 -1124.34 GPRESSAVG: 750100 597.035 -39.6468 74.5642 -48.72 588.639 41.844 44.8238 53.3669 -1130.13 ENERGY: 750100 6342.2890 12158.4230 5036.8196 238.5091 -112987.5318 1017.9217 3.3870 0.0000 35180.3285 -53009.8539 308.2282 -88190.1824 -52814.7094 308.6715 -12310.5528 -233.7469 456130.7926 21.8942 18.5135 SMD 750200 -10.0505 -10.1387 1.70246 0 0 -265.859 PRESSURE: 750200 -12117.4 -11.1311 -128.082 -11.1311 -11889 -232.81 -161.931 -226.767 -14071.3 GPRESSURE: 750200 451.748 -16.4023 -240.7 73.3637 460.854 128.831 -102.571 123.529 -1678.26 PRESSAVG: 750200 684.088 -83.9498 95.4514 -83.9498 479.493 44.3359 62.0836 48.0875 -1179.76 GPRESSAVG: 750200 700.64 -74.8681 104.257 -87.904 477.029 35.7075 64.5374 41.064 -1184.65 ENERGY: 750200 6424.5921 12183.9278 5081.9953 255.2145 -113359.0480 1099.9574 4.2074 0.0000 35307.8020 -53001.3516 309.3450 -88309.1536 -52815.8056 309.3570 -12692.5506 -255.2194 455114.4660 -5.3939 -2.3255 SMD 750300 -9.99842 -9.85181 1.70151 0 0 -265.862 PRESSURE: 750300 -11434.1 -124.098 -27.0838 -124.098 -11896.9 -658.606 -48.5173 -656.472 -13498.6 GPRESSURE: 750300 790.734 -140.486 96.057 -155.533 532.178 -263.652 19.3175 -175.72 -1329.08 PRESSAVG: 750300 736.595 -57.3239 17.7325 -57.3239 387.076 -82.2789 -10.8901 -79.6388 -1086.35 GPRESSAVG: 750300 728.481 -54.8982 7.99253 -65.3044 380.856 -75.6318 -8.24674 -74.4579 -1079 ENERGY: 750300 6358.3061 12289.8284 5103.9674 248.6944 -113155.1763 960.7937 1.8253 0.0000 35223.7886 -52967.9723 308.6089 -88191.7609 -52781.0772 309.3337 -12276.5246 -2.0564 455731.7042 12.4403 10.1115 SMD 750400 -10.0365 -10.07 1.71214 0 0 -266.67 PRESSURE: 750400 -11241.5 -120.73 359.687 -120.73 -11901.5 -156.014 336.101 -147.779 -13047.4 GPRESSURE: 750400 937.725 59.0014 281.119 163.706 376.297 -72.3013 217.81 201.158 -1015.65 PRESSAVG: 750400 728.333 -26.9388 -44.4216 -26.9388 325.541 -142.12 -65.4101 -136.121 -1068.89 GPRESSAVG: 750400 727.058 -35.262 -44.344 -19.7518 330.66 -147.64 -66.5607 -127.614 -1075.96 ENERGY: 750400 6348.1687 12176.0860 5049.8592 233.9893 -113235.7671 1192.2223 2.6367 0.0000 35339.2021 -52893.6028 309.6201 -88232.8049 -52707.8948 309.4976 -12063.4776 99.4574 455434.1957 -5.0058 -6.0816 SMD 750500 -10.1693 -10.1938 1.50924 0 0 -252.642 PRESSURE: 750500 -10789 -76.1895 -12.331 -76.1895 -11955.3 -20.4486 -32.938 -11.7904 -13012.6 GPRESSURE: 750500 1337.19 102.529 41.6588 58.0165 173.258 -78.2489 18.1503 54.0543 -745.661 PRESSAVG: 750500 728.069 -15.3657 13.0439 -15.3657 374.161 -81.6018 -9.80514 -74.1967 -1061.94 GPRESSAVG: 750500 729.639 -15.257 9.61523 -21.1335 364.461 -86.0579 -1.55731 -85.9986 -1067.52 ENERGY: 750500 6332.0487 12353.7458 5023.6045 255.8734 -113338.0409 1171.7119 2.9612 0.0000 35272.0725 -52926.0228 309.0320 -88198.0953 -52737.8024 310.1154 -11918.9717 254.9297 456625.6689 13.4318 8.8606 SMD 750600 -10.7322 -10.1634 1.73444 0 0 -268.358 PRESSURE: 750600 -11502.7 -151.647 -401.274 -151.647 -11212.1 -71.3146 -415.809 -56.0425 -13235 GPRESSURE: 750600 863.589 101.786 -212.337 53.6129 1030.42 -45.8809 -188.102 -164.961 -1156.06 PRESSAVG: 750600 702.447 -11.9562 166.122 -11.9562 371.208 -32.4561 147.1 -20.9817 -1146.13 GPRESSAVG: 750600 700.302 -7.77406 175.497 -9.34054 381.199 -29.7955 146.375 -26.7944 -1138.82 ENERGY: 750600 6361.1814 12317.2646 4989.3314 241.3743 -113417.1702 1395.5650 3.5994 0.0000 35226.0286 -52882.8255 308.6286 -88108.8541 -52705.6528 310.1890 -11983.2821 245.9826 455877.3565 -24.1569 -19.1067 SMD 750700 -10.5252 -10.3065 2.08267 0 0 -292.623 PRESSURE: 750700 -11690.7 -228.806 74.3001 -228.806 -11796.2 147.22 58.5878 156.119 -13263.3 GPRESSURE: 750700 294.695 -52.9948 160.106 -123.769 376.452 -13.3674 -182.437 -57.107 -1466.54 PRESSAVG: 750700 650.342 -36.6423 33.9257 -36.6423 645.571 48.3024 21.9612 58.7459 -1226.64 GPRESSAVG: 750700 652.676 -36.8894 29.4407 -46.111 640.922 53.1885 2.71614 57.8983 -1225.15 ENERGY: 750700 6324.7741 12244.1617 5042.6266 259.8474 -113085.7241 893.0664 3.1863 0.0000 35337.6854 -52980.3763 309.6068 -88318.0616 -52789.9297 309.5792 -12250.0793 -265.1320 456445.9887 23.0913 22.8151 SMD 750800 -10.189 -10.5571 2.10923 0 0 -294.538 PRESSURE: 750800 -11499.4 -201.736 -136.362 -201.736 -11657.1 331.313 -150.417 334.938 -13359.8 GPRESSURE: 750800 938.685 -57.3848 -124.649 -188.834 735.576 256.537 -129.282 169.163 -1125.28 PRESSAVG: 750800 654.107 -83.7107 36.4276 -83.7107 564.082 82.1093 22.1705 88.3949 -1184.57 GPRESSAVG: 750800 655.311 -83.7795 31.0468 -76.6841 570.238 86.5502 21.9643 101.114 -1181.27 ENERGY: 750800 6352.6326 12240.4905 5058.8074 258.9307 -113050.9109 1132.0754 1.8119 0.0000 35176.1379 -52830.0244 308.1914 -88006.1623 -52638.0718 309.3811 -12172.0879 182.9943 456467.4380 11.2047 14.7601 SMD 750900 -10.009 -10.3605 1.87159 0 0 -278.096 PRESSURE: 750900 -12066.1 -37.3529 -344.889 -37.3529 -12051.7 202.695 -350.03 209.496 -13811 GPRESSURE: 750900 621.04 -123.824 -260.904 -137.65 593.206 60.5991 -206.672 154.437 -1400.29 PRESSAVG: 750900 599.664 -40.1699 -63.2688 -40.1699 541.013 117.772 -71.819 126.288 -1122.71 GPRESSAVG: 750900 598.536 -42.0742 -64.5311 -44.753 546.48 115.016 -60.0361 121.078 -1122.31 ENERGY: 750900 6361.2645 12311.5458 5162.8703 247.6461 -113347.5618 1260.3457 1.0096 0.0000 35290.0574 -52712.8224 309.1895 -88002.8797 -52524.9548 309.9895 -12642.9486 -62.0145 455877.0148 5.9901 7.5671 SMD 751000 -10.2372 -10.479 1.84921 0 0 -276.611 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 751000 -12351.7 -83.3222 -169.503 -83.3222 -12075.5 -53.6162 -164.249 -44.02 -14087.2 GPRESSURE: 751000 -94.309 7.09065 154.619 -126.351 277.194 -83.2685 -94.3477 -30.9619 -1879.21 PRESSAVG: 751000 620.932 -19.8738 -31.3761 -19.8738 594.476 95.8198 -29.3364 102.58 -1177.82 GPRESSAVG: 751000 617.23 -13.8255 -25.5105 -9.44073 586.053 97.242 -20.2036 90.3802 -1183.11 TIMING: 751000 CPU: 17455.4, 0.0231459/step Wall: 17455.4, 0.0231459/step, 33.7479 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 751000 6393.8337 12320.6791 5040.0308 231.6828 -112917.9269 813.6314 1.0948 0.0000 35249.0661 -52867.9082 308.8304 -88116.9742 -52683.4274 309.9041 -12838.1447 -565.4418 456559.7955 12.5280 6.7235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 751000 WRITING COORDINATES TO DCD FILE AT STEP 751000 WRITING COORDINATES TO RESTART FILE AT STEP 751000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 751000 FINISHED WRITING RESTART VELOCITIES SMD 751100 -9.7244 -10.2929 1.80894 0 0 -273.882 PRESSURE: 751100 -10721.1 83.1592 -234.594 83.1592 -11410.1 -33.6642 -226.334 -26.0157 -13554.9 GPRESSURE: 751100 1308.7 62.7816 92.7265 -24.3208 1060.39 -45.2327 151.218 125.146 -1338.2 PRESSAVG: 751100 680.792 -79.2527 -44.3514 -79.2527 589.849 105.897 -40.3462 115.648 -1293.44 GPRESSAVG: 751100 678.702 -92.3529 -42.8783 -86.2315 590.686 90.531 -51.0493 131.032 -1289.56 ENERGY: 751100 6287.5093 12245.9356 5064.1970 227.3092 -113221.1860 1192.6353 1.2352 0.0000 35296.0256 -52906.3387 309.2418 -88202.3642 -52726.8942 309.6607 -11895.3743 343.6263 455388.6434 -7.6008 -6.7247 SMD 751200 -9.94224 -10.3483 1.93633 0 0 -282.803 PRESSURE: 751200 -11299.6 -2.43475 -224.887 -2.43475 -11393 -115.436 -219.504 -105.139 -13609.4 GPRESSURE: 751200 577.999 36.2208 -178.662 133.643 832.255 -107.71 -42.6802 -227.938 -1515.14 PRESSAVG: 751200 687.229 10.3538 -34.3045 10.3538 620.993 109.784 -27.9595 119.399 -1347.47 GPRESSAVG: 751200 684.976 19.5459 -34.3383 11.3804 624.071 108.068 -31.9582 120.227 -1350.86 ENERGY: 751200 6448.0742 12264.1013 5094.8251 225.9048 -113136.3028 945.1316 1.4033 0.0000 35254.3333 -52902.5293 308.8765 -88156.8626 -52725.5302 309.6996 -12100.6737 -34.9632 455815.7003 -13.0830 -13.9384 SMD 751300 -9.88504 -10.3418 1.52737 0 0 -254.458 PRESSURE: 751300 -10887.9 -423.279 -88.6555 -423.279 -11457.8 3.06424 -80.9268 5.37063 -12991 GPRESSURE: 751300 887.337 -366.429 81.0515 -193.313 630.534 -17.9155 119.887 -52.6374 -950.39 PRESSAVG: 751300 707.322 -26.5155 -69.815 -26.5155 541.085 74.8893 -66.036 81.0621 -1306.05 GPRESSAVG: 751300 705.488 -25.7573 -75.4623 -18.7346 534.763 79.4157 -71.7002 83.0755 -1305.06 ENERGY: 751300 6333.7707 12177.8054 5046.6649 262.4931 -113092.6465 1040.2320 1.7821 0.0000 35347.9308 -52881.9675 309.6966 -88229.8983 -52696.8706 308.9368 -11778.8872 189.1603 455089.8399 -19.2133 -21.6041 SMD 751400 -9.71426 -10.2633 1.9004 0 0 -280.445 PRESSURE: 751400 -11494.6 59.3502 -386.695 59.3502 -11615.4 157.264 -375.277 154.695 -13874.3 GPRESSURE: 751400 240.82 -38.0545 -276.954 -178.774 218.429 67.8868 -307.057 9.60176 -1634.94 PRESSAVG: 751400 611.571 2.73529 4.33853 2.73529 647.3 16.1235 8.79505 16.8967 -1230.38 GPRESSAVG: 751400 620.207 4.17362 18.3749 -6.46523 646.163 28.9748 21.4088 -0.345492 -1221.24 ENERGY: 751400 6442.4857 12498.0886 5024.1337 254.3065 -113253.3142 952.6553 1.3842 0.0000 35150.7897 -52929.4706 307.9694 -88080.2603 -52745.9250 308.9879 -12328.0801 -391.8971 456265.3945 9.4967 15.0430 SMD 751500 -10.0813 -10.1076 1.85433 0 0 -277.314 PRESSURE: 751500 -11031.4 -63.6536 215.695 -63.6536 -11441 -153.395 232.899 -160.986 -13189.5 GPRESSURE: 751500 857.964 36.0593 239.673 -139.12 485.236 79.5907 212.56 23.5451 -835.917 PRESSAVG: 751500 712.598 -57.945 9.1497 -57.945 598.793 74.0465 23.0392 66.3392 -1349.41 GPRESSAVG: 751500 719.801 -70.5408 2.78818 -51.9644 609.725 59.9099 27.9548 77.693 -1355.68 ENERGY: 751500 6417.1939 12223.6708 5057.6346 248.7098 -113411.6401 1112.2886 1.9272 0.0000 35338.2379 -53011.9773 309.6117 -88350.2153 -52825.9435 309.8194 -11887.2914 169.0942 455468.1424 -12.6718 -8.7177 SMD 751600 -10.5132 -10.1148 1.55067 0 0 -256.285 PRESSURE: 751600 -11363.5 25.4996 194.18 25.4996 -11192.9 73.5284 213.72 59.7497 -13220.4 GPRESSURE: 751600 841.094 256.391 186.196 -40.1003 879.085 248.281 174.091 183.258 -994.678 PRESSAVG: 751600 698.618 -35.1038 116.896 -35.1038 461.463 -7.6653 136.85 -17.0383 -1218.25 GPRESSAVG: 751600 700.434 -25.1314 118.172 -34.3177 469.972 -0.571684 131.139 -11.6966 -1219.69 ENERGY: 751600 6461.8113 12223.9533 5075.0734 255.9098 -113403.8658 1173.1394 3.2449 0.0000 35228.9646 -52981.7691 308.6543 -88210.7337 -52802.2887 309.1346 -11925.6063 241.8337 455151.9018 -19.3891 -16.4289 SMD 751700 -10.3724 -10.041 1.48946 0 0 -252.102 PRESSURE: 751700 -11570.6 -21.0318 300.399 -21.0318 -11899.6 4.77822 305.823 -9.96322 -13711 GPRESSURE: 751700 485.499 109.585 409.741 -20.7564 259.548 -9.76628 153.183 -45.8743 -1411.64 PRESSAVG: 751700 544.256 -37.9618 17.186 -37.9618 652.279 -11.9791 30.2996 -24.5107 -1170.95 GPRESSAVG: 751700 538.64 -37.9515 3.8894 -35.6898 651.538 -17.7107 36.0577 -25.0084 -1166.23 ENERGY: 751700 6489.6368 12284.4641 5060.9173 261.7249 -113290.2848 1116.5165 1.7289 0.0000 35114.8849 -52960.4115 307.6548 -88075.2963 -52775.4310 309.7340 -12393.7576 -222.1987 455553.7745 8.5291 7.9831 SMD 751800 -10.4559 -10.0461 1.8258 0 0 -275.54 PRESSURE: 751800 -11651.5 -126.057 55.0928 -126.057 -11351.7 -130.177 63.7174 -134.38 -13429.3 GPRESSURE: 751800 756.22 65.9624 79.2751 130.658 892.777 -171.256 -125.844 -22.7607 -1003.53 PRESSAVG: 751800 604.5 -127.525 -36.6991 -127.525 483.949 -34.6317 -31.1642 -45.6078 -1198.15 GPRESSAVG: 751800 596.601 -136.946 -27.2359 -133.328 485.045 -28.7282 -40.0843 -48.9122 -1199.78 ENERGY: 751800 6379.9542 12191.2026 5122.0151 258.4385 -113313.9858 1274.5635 1.7086 0.0000 35188.1594 -52897.9440 308.2968 -88086.1033 -52718.0855 309.3430 -12144.1524 215.1557 454366.5203 -36.5675 -39.3779 SMD 751900 -10.1298 -10.0573 1.93191 0 0 -282.982 PRESSURE: 751900 -12154.8 -190.717 159.965 -190.717 -11812.6 -107.289 169.609 -109.205 -14214.4 GPRESSURE: 751900 273.659 -55.1522 129.951 -310.187 443.039 182.18 248.654 78.722 -1809.57 PRESSAVG: 751900 578.174 -147.3 61.8123 -147.3 639.259 -33.8119 73.5006 -37.1873 -1157.67 GPRESSAVG: 751900 586.397 -148.455 57.3767 -144.494 628.529 -32.7351 76.1321 -34.5112 -1159.05 ENERGY: 751900 6389.2015 12262.7330 5084.8336 250.3282 -113162.8788 1025.2474 2.5645 0.0000 35166.1911 -52981.7796 308.1043 -88147.9707 -52792.5301 308.7329 -12727.2872 -364.2902 455280.0294 19.9218 18.6239 SMD 752000 -9.91984 -10.3573 2.03649 0 0 -290.317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 752000 -12302.3 -291.994 80.7046 -291.994 -12167 -277.349 81.7 -278.501 -13708.8 GPRESSURE: 752000 56.2879 -202.747 -141.804 -96.1202 354.609 -273.891 81.9751 -183.368 -1527.11 PRESSAVG: 752000 620.191 -167.315 21.1031 -167.315 585.431 -1.50026 26.0243 -1.22402 -1168.78 GPRESSAVG: 752000 619.593 -171.717 26.4528 -162.551 580.878 -1.17198 23.0653 -14.6592 -1171.87 TIMING: 752000 CPU: 17478.6, 0.0232556/step Wall: 17478.6, 0.0232556/step, 33.9015 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 752000 6400.1863 12241.2481 5091.4280 246.1168 -113257.4009 970.4517 2.3379 0.0000 35213.4615 -53092.1706 308.5184 -88305.6321 -52904.6630 309.3811 -12726.0486 -372.0708 455749.5315 12.2821 9.5335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 752000 WRITING COORDINATES TO DCD FILE AT STEP 752000 WRITING COORDINATES TO RESTART FILE AT STEP 752000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 752000 FINISHED WRITING RESTART VELOCITIES SMD 752100 -10.205 -10.4061 1.73875 0 0 -269.7 PRESSURE: 752100 -11493.6 175.578 190.146 175.578 -11442.2 -313.67 187.506 -305.777 -12628.3 GPRESSURE: 752100 876.948 47.5003 -99.3484 -27.0981 1120.28 -170.913 107.419 -106.983 -285.258 PRESSAVG: 752100 581.268 -48.1687 53.9655 -48.1687 591.508 28.6778 51.4411 31.1247 -1122.83 GPRESSAVG: 752100 578.104 -42.0376 57.1114 -56.6551 600.67 29.8791 53.1143 30.499 -1130.69 ENERGY: 752100 6267.5586 12285.2157 5097.9739 245.9869 -113493.5024 1270.9914 2.2777 0.0000 35253.2331 -53070.2651 308.8669 -88323.4981 -52886.6878 309.8724 -11854.7246 570.6560 454966.6961 16.6496 16.0264 SMD 752200 -10.2895 -10.2735 2.23409 0 0 -304.186 PRESSURE: 752200 -11679.5 126.625 341.038 126.625 -11612.7 -226.835 345.735 -225.259 -13163.1 GPRESSURE: 752200 663.82 0.446232 165.115 -59.3236 564.892 -141.505 98.0785 -175.776 -896.403 PRESSAVG: 752200 547.287 -20.1129 81.6102 -20.1129 642.801 -56.686 83.1921 -53.9946 -1241.35 GPRESSAVG: 752200 550.224 -17.7085 73.7075 -25.5097 634.828 -57.1108 76.3742 -46.2773 -1240.76 ENERGY: 752200 6307.6127 12287.3390 5043.4538 251.5803 -113402.2343 1303.9674 1.1320 0.0000 35147.1902 -53059.9589 307.9378 -88207.1491 -52874.5698 308.9577 -12151.7958 110.7697 455954.3103 -17.0879 -18.5703 LDB: ============= START OF LOAD BALANCING ============== 17527.7 LDB: ============== END OF LOAD BALANCING =============== 17527.7 SMD 752300 -10.4122 -10.3145 2.20189 0 0 -302.017 PRESSURE: 752300 -11470.8 -100.641 238.518 -100.641 -11825 -139.73 236.618 -130.12 -12872.2 GPRESSURE: 752300 673.268 32.6455 83.0409 26.7449 749.758 -82.3629 173.767 -101.173 -891.822 PRESSAVG: 752300 566.112 -6.63999 30.2607 -6.63999 554.062 -33.4442 30.5187 -30.0351 -1112.03 GPRESSAVG: 752300 559.004 -8.38691 31.9708 -4.44943 562.956 -44.4147 25.2123 -22.2669 -1105.89 ENERGY: 752300 6447.6042 12263.6455 5031.9764 240.6741 -113600.9791 1316.8990 1.4953 0.0000 35233.4149 -53065.2698 308.6933 -88298.6847 -52884.1117 309.4979 -12056.0054 177.0680 454925.7834 2.7159 5.3582 LDB: ============= START OF LOAD BALANCING ============== 17530 LDB: TIME 17530 LOAD: AVG 1.54308 MAX 1.58713 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25867 LDB: TIME 17530 LOAD: AVG 1.54308 MAX 1.58713 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25867 LDB: ============== END OF LOAD BALANCING =============== 17530 SMD 752400 -10.7362 -9.93532 2.3639 0 0 -313.343 PRESSURE: 752400 -11644.2 138.36 127.671 138.36 -12027.6 -360.885 139.433 -354.892 -12838.9 GPRESSURE: 752400 335.699 44.8184 248.676 173.244 485.162 -105.594 230.91 -239.463 -964.685 PRESSAVG: 752400 527.162 76.8271 56.2644 76.8271 514.556 -103.521 61.1153 -94.6952 -1066.57 GPRESSAVG: 752400 531.357 69.9008 56.797 89.3737 520.483 -92.7268 67.0028 -95.7673 -1066.82 ENERGY: 752400 6353.4776 12240.6041 5041.5159 245.3365 -113506.6249 1136.9609 1.8923 0.0000 35420.3163 -53066.5212 310.3308 -88486.8375 -52877.7409 309.9453 -12170.2203 -47.9414 456442.0058 -8.2824 -4.9923 SMD 752500 -10.7872 -10.048 2.28713 0 0 -308.079 PRESSURE: 752500 -11553.4 43.1959 -325.73 43.1959 -12122.9 -209.617 -324.125 -213.473 -12856.4 GPRESSURE: 752500 365.437 11.7543 -156.834 -225.072 190.03 -36.8413 -29.2988 -41.4077 -1082.13 PRESSAVG: 752500 540.697 -15.665 77.5581 -15.665 397.245 -31.88 84.6809 -30.4675 -973.08 GPRESSAVG: 752500 537.897 1.87792 81.2172 -34.3421 389.651 -32.9256 85.2446 -40.6473 -974.802 ENERGY: 752500 6402.2505 12285.7843 5036.2111 257.8042 -113435.7615 999.7329 2.0577 0.0000 35444.4311 -53007.4898 310.5421 -88451.9209 -52821.8424 310.3943 -12177.5604 -175.5543 456923.7112 -11.7127 -15.7513 SMD 752600 -10.5717 -9.89846 2.14341 0 0 -298.163 PRESSURE: 752600 -12158 57.5779 18.928 57.5779 -11811.2 -147.224 14.0785 -160.965 -13100.7 GPRESSURE: 752600 60.527 5.22061 29.7418 -22.2765 417.484 -221.173 59.0591 -109.429 -1051.63 PRESSAVG: 752600 552.51 76.4502 15.1308 76.4502 495.112 -38.5747 15.1475 -48.8785 -950.966 GPRESSAVG: 752600 558.092 67.1878 11.5396 88.2158 492.407 -35.6714 15.398 -47.4301 -952.777 ENERGY: 752600 6424.0272 12224.1795 5058.9049 230.7437 -113424.0792 1329.7540 2.8677 0.0000 35143.1235 -53010.4787 307.9022 -88153.6023 -52824.7178 309.7098 -12356.6493 -191.2047 457129.4994 32.2183 32.5737 SMD 752700 -10.6414 -9.7781 1.84968 0 0 -277.824 PRESSURE: 752700 -11695.3 114.312 60.3143 114.312 -11485.6 -335.833 61.7492 -341.328 -12703.7 GPRESSURE: 752700 602.913 147.146 7.48807 -18.7953 883.595 -287.032 -21.2139 -390.396 -594.88 PRESSAVG: 752700 447.576 76.6514 86.8043 76.6514 585.524 -148.925 84.8397 -159.132 -980.58 GPRESSAVG: 752700 448.027 83.7775 83.0872 78.055 589.958 -150.521 83.8372 -162.439 -980.763 ENERGY: 752700 6352.8416 12237.0353 5086.0269 261.5234 -113556.3972 1202.4738 2.6746 0.0000 35340.0256 -53073.7960 309.6273 -88413.8216 -52893.8783 309.3622 -11961.5446 297.2091 455031.6119 17.5067 19.0739 SMD 752800 -10.3261 -10.2056 1.57988 0 0 -259.148 PRESSURE: 752800 -12314.6 113.549 306.279 113.549 -11902.8 41.9282 308.265 45.134 -13423.3 GPRESSURE: 752800 153.907 -46.1441 161.547 -136.599 234.053 5.39107 -53.4035 242.317 -1149.88 PRESSAVG: 752800 469.808 -5.36594 69.2902 -5.36594 522.257 -75.2588 72.4814 -75.6436 -1036.47 GPRESSAVG: 752800 464.45 -17.4107 65.8262 -13.5888 517.642 -71.3087 73.4689 -65.213 -1031.72 ENERGY: 752800 6448.4099 12145.0077 5020.0587 225.8243 -113264.7937 1101.1520 2.3370 0.0000 35299.4794 -53022.5246 309.2721 -88322.0041 -52838.0048 309.0423 -12546.9158 -253.9746 456516.0759 -14.8028 -16.5423 SMD 752900 -10.1273 -9.64529 1.65853 0 0 -264.682 PRESSURE: 752900 -11794.1 83.7711 304.75 83.7711 -11545.4 -98.9688 299.541 -97.4625 -13071 GPRESSURE: 752900 648.128 -5.14615 81.2741 -232.128 452.385 -157.311 221.619 -198.62 -931.061 PRESSAVG: 752900 437.202 -59.9759 116.351 -59.9759 441.171 -26.31 112.291 -22.167 -959.54 GPRESSAVG: 752900 439.596 -56.2608 121.177 -50.7559 441.416 -35.3542 106.317 -23.8456 -957.163 ENERGY: 752900 6330.4014 12405.0392 5039.6232 248.1038 -113178.5014 965.0808 1.4496 0.0000 35135.1497 -53053.6538 307.8323 -88188.8034 -52868.5444 309.1309 -12136.8160 56.4842 455889.2644 -27.0556 -25.3838 SMD 753000 -10.1569 -9.81529 1.35598 0 0 -243.731 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 753000 -11947 -335.091 381.825 -335.091 -11990.4 -129.586 385.551 -123.808 -13430.9 GPRESSURE: 753000 407.28 -212.235 149.947 -319.777 118.288 -122.187 259.599 -52.7512 -1245.91 PRESSAVG: 753000 486.669 -102.377 148.478 -102.377 462.947 -107.223 147.012 -102.755 -953.337 GPRESSAVG: 753000 491.556 -98.075 152.355 -97.4551 467.442 -104.783 154.77 -103.255 -956.794 TIMING: 753000 CPU: 17501.8, 0.0231312/step Wall: 17501.8, 0.0231312/step, 33.7137 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 753000 6381.5037 12251.7180 5048.5221 240.2483 -113317.5989 1068.3094 1.4832 0.0000 35313.6722 -53012.1420 309.3964 -88325.8142 -52825.9241 309.1029 -12456.1035 -240.1147 455794.0886 -1.2405 0.7348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 753000 WRITING COORDINATES TO DCD FILE AT STEP 753000 WRITING COORDINATES TO RESTART FILE AT STEP 753000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 753000 FINISHED WRITING RESTART VELOCITIES SMD 753100 -9.6151 -10.379 1.80198 0 0 -274.788 PRESSURE: 753100 -11402.7 -435.537 351.961 -435.537 -12197.2 -49.3762 372.462 -47.7436 -13169 GPRESSURE: 753100 778.168 -417.133 203.249 -459.257 117.567 202.285 79.3224 29.7004 -1029.14 PRESSAVG: 753100 591.209 -141.468 117.703 -141.468 462.853 -115.274 128.472 -107.733 -1046.97 GPRESSAVG: 753100 588.661 -142.476 122.021 -138.582 464.901 -108.513 133.724 -113.614 -1042.72 ENERGY: 753100 6460.0901 12362.1056 4989.4623 250.0862 -113537.0486 1252.0753 1.7345 0.0000 35134.2185 -53087.2761 307.8242 -88221.4946 -52907.1008 309.2858 -12256.2897 -44.4686 455701.4433 2.3648 3.6144 SMD 753200 -9.84679 -9.93716 1.94005 0 0 -284.451 PRESSURE: 753200 -11802.9 -141.912 578.704 -141.912 -11957.3 24.1664 593.047 21.1313 -13311.4 GPRESSURE: 753200 607.654 -87.798 305.901 -255.048 611.482 -175.765 223.364 -169.02 -1200.11 PRESSAVG: 753200 608.52 -129.743 191.074 -129.743 478.193 11.9668 209.466 15.199 -1041.31 GPRESSAVG: 753200 606.376 -130.175 185.85 -136.996 470.846 5.73952 200.214 27.378 -1041.04 ENERGY: 753200 6455.8313 12223.9576 5066.2672 260.4478 -113314.8936 981.3162 1.6229 0.0000 35163.3204 -53162.1301 308.0791 -88325.4506 -52974.4497 309.1314 -12357.1961 6.3405 456205.6439 15.1349 12.0599 SMD 753300 -9.95153 -10.4364 1.66879 0 0 -265.673 PRESSURE: 753300 -11221.9 -514.485 73.9078 -514.485 -11846.9 459.213 82.1386 459.546 -13489.5 GPRESSURE: 753300 830.645 -214.314 193.703 -253.21 320.343 397.84 264.531 139.49 -1304.83 PRESSAVG: 753300 521.609 -141.06 145.359 -141.06 460.777 9.95714 154.685 7.27874 -1075.39 GPRESSAVG: 753300 528.436 -135.8 147.813 -153.331 455.088 10.526 165.296 -3.95852 -1081.72 ENERGY: 753300 6349.7572 12277.3397 5101.3559 252.4657 -113341.0031 1185.1196 1.4822 0.0000 35078.7314 -53094.7515 307.3380 -88173.4829 -52915.7652 308.3227 -12186.1263 -51.2789 455933.1501 -31.0024 -32.7308 SMD 753400 -10.0024 -10.3708 1.78897 0 0 -274.093 PRESSURE: 753400 -11040.8 -258.573 -318.802 -258.573 -11341.1 2.03065 -307.843 -13.8428 -13787.1 GPRESSURE: 753400 981.734 -99.3489 -364.609 -64.5963 684.76 309.041 -97.7719 75.0199 -1567.57 PRESSAVG: 753400 678.961 -54.9513 165.383 -54.9513 508.702 96.0593 179.836 85.8708 -1131.16 GPRESSAVG: 753400 673.297 -70.1766 160.995 -45.5172 520.399 103.13 175.374 87.6749 -1131.12 ENERGY: 753400 6404.6836 12185.3059 5109.3601 250.5500 -113695.7670 1255.9813 1.7901 0.0000 35368.5516 -53119.5443 309.8773 -88488.0960 -52933.6828 309.9614 -12056.3470 32.9750 454686.8697 18.8327 20.8572 SMD 753500 -9.85155 -10.6515 1.96492 0 0 -286.387 PRESSURE: 753500 -11387.3 -236.488 -226.986 -236.488 -12416.6 173.881 -215.906 162.696 -13582.8 GPRESSURE: 753500 836.121 -37.3497 49.1845 -14.1561 121.741 309.896 -130.171 154.84 -1271.87 PRESSAVG: 753500 651.316 -151.02 111.724 -151.02 420.589 3.42977 120.843 -6.70409 -1124.43 GPRESSAVG: 753500 656.748 -138.864 112.773 -149.516 425.159 -1.97196 110.255 -9.34536 -1124.09 ENERGY: 753500 6287.5364 12179.0290 5075.1026 236.7407 -113330.4003 1119.0010 0.9156 0.0000 35224.3312 -53207.7438 308.6137 -88432.0750 -53022.9352 309.4389 -12462.2138 -104.6688 455189.7808 -17.5085 -14.0610 SMD 753600 -9.79828 -10.1419 1.818 0 0 -276.249 PRESSURE: 753600 -10827.3 5.44966 58.7379 5.44966 -11576.8 -59.008 70.869 -56.4398 -13064.2 GPRESSURE: 753600 1384.93 79.8383 133.359 28.1193 893.35 -86.4543 -1.04315 3.66362 -882.441 PRESSAVG: 753600 684.918 -10.3161 94.1777 -10.3161 504.146 13.7327 104.971 13.5757 -1203.08 GPRESSAVG: 753600 673.043 -21.029 87.8509 -11.7028 495.609 21.8126 112.071 12.3421 -1198.26 ENERGY: 753600 6338.4038 12354.3458 5044.1966 248.1605 -113686.2348 1226.8531 1.2245 0.0000 35347.2697 -53125.7807 309.6908 -88473.0505 -52935.2696 309.5641 -11822.7552 465.2806 454532.9379 -4.6703 -9.8688 SMD 753700 -9.6754 -10.4145 1.94799 0 0 -285.349 PRESSURE: 753700 -11698.5 -24.0747 2.4868 -24.0747 -12541.5 320.269 22.1477 311.581 -13468.5 GPRESSURE: 753700 589.635 -43.2486 -9.83569 -47.3294 87.4733 281.679 -38.7149 331.747 -1351.23 PRESSAVG: 753700 823.023 30.3588 30.5975 30.3588 330.182 28.6378 44.7935 31.0885 -1196.21 GPRESSAVG: 753700 830.96 38.6879 34.1438 20.5744 332.371 13.7567 37.8224 34.7697 -1202.07 ENERGY: 753700 6538.6359 12167.7807 5092.0723 249.4333 -113466.9567 1267.1425 0.8536 0.0000 35112.4200 -53038.6185 307.6332 -88151.0384 -52855.4233 309.3813 -12569.4883 -224.7074 455783.4051 -14.3347 -12.9141 SMD 753800 -9.94934 -10.4467 1.95599 0 0 -285.975 PRESSURE: 753800 -11505.2 -177.699 344.541 -177.699 -12147.7 -2.86543 356.911 -7.93348 -13388.4 GPRESSURE: 753800 645.904 72.2773 395.67 -146.513 388.533 181.539 292.871 25.9297 -1266.71 PRESSAVG: 753800 728.698 -39.7086 55.927 -39.7086 415.684 143.514 71.4883 137.002 -1194.02 GPRESSAVG: 753800 723.486 -34.118 52.2794 -25.1191 415.249 141.399 66.5823 147.66 -1189.98 ENERGY: 753800 6392.8225 12135.3741 5101.5741 256.3524 -113324.6119 1076.0077 0.7595 0.0000 35275.5648 -53086.1568 309.0626 -88361.7216 -52895.1345 308.9021 -12347.0905 -77.4240 455758.3714 -16.5469 -17.0828 SMD 753900 -9.76074 -10.5769 1.7875 0 0 -274.338 PRESSURE: 753900 -11137.3 51.9452 -155.744 51.9452 -11380 411.605 -135.988 398.844 -12549.2 GPRESSURE: 753900 712.034 81.8024 -122.504 -100.979 670.163 280.842 47.1815 229.256 -879.786 PRESSAVG: 753900 689.367 16.9036 -38.5779 16.9036 449.469 90.192 -24.7333 81.7472 -1133.81 GPRESSAVG: 753900 692.213 11.2351 -26.2667 10.9451 441.577 87.1798 -19.3146 71.8352 -1134.51 ENERGY: 753900 6345.6196 12231.0419 5009.8163 238.0998 -113372.1051 1230.1100 1.4915 0.0000 35267.5128 -53048.4133 308.9920 -88315.9261 -52863.1834 308.8604 -11688.8293 167.4703 456317.6979 1.6749 -0.2412 SMD 754000 -9.90133 -10.2516 2.21624 0 0 -304.196 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 754000 -11855.4 50.0846 86.4302 50.0846 -12075.5 188.987 100.35 188.542 -12983.6 GPRESSURE: 754000 96.5524 117.98 152.644 136.532 210.337 54.0086 -22.1286 117.513 -1349 PRESSAVG: 754000 627.155 40.1962 56.9379 40.1962 484.764 118.233 71.8616 118.723 -1117.68 GPRESSAVG: 754000 620.995 44.7507 54.896 34.2629 489.917 133.041 78.0524 109.493 -1122.17 TIMING: 754000 CPU: 17525, 0.0232494/step Wall: 17525, 0.0232494/step, 33.8796 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 754000 6305.8056 12213.4894 5024.8428 243.8421 -113222.6042 929.3129 0.9133 0.0000 35380.8812 -53123.5167 309.9853 -88504.3980 -52935.2653 309.6507 -12304.8005 -347.3687 456175.9171 -1.9213 -3.7511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 754000 WRITING COORDINATES TO DCD FILE AT STEP 754000 WRITING COORDINATES TO RESTART FILE AT STEP 754000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 754000 FINISHED WRITING RESTART VELOCITIES SMD 754100 -9.8466 -10.4263 1.75139 0 0 -271.968 PRESSURE: 754100 -10874 -222.576 34.7629 -222.576 -11268.2 118.107 37.5482 109.139 -12986.8 GPRESSURE: 754100 1044.88 -123.489 80.12 51.4919 872.514 45.7345 80.3758 29.7585 -853.522 PRESSAVG: 754100 551.017 24.6675 -55.7826 24.6675 488.931 29.3072 -47.4157 23.1169 -1015.76 GPRESSAVG: 754100 556.258 24.1821 -59.6189 27.541 489.93 31.1577 -45.8071 36.0326 -1010.11 ENERGY: 754100 6347.9529 12235.7483 5047.8848 233.3175 -113520.3232 1297.6531 1.1724 0.0000 35257.8152 -53098.7791 308.9070 -88356.5943 -52924.4390 309.3646 -11709.6399 354.6223 455672.7132 8.0621 12.0270 SMD 754200 -9.71502 -10.3746 2.35687 0 0 -314.105 PRESSURE: 754200 -11106.9 -297.334 -41.0571 -297.334 -11270.8 171.153 -36.711 162.397 -13113.6 GPRESSURE: 754200 880.657 -119.352 90.9782 -106.296 1169.95 -48.4577 -25.582 134.628 -903.046 PRESSAVG: 754200 651.421 103.557 61.9669 103.557 554.381 79.6066 65.0863 71.5358 -1178.73 GPRESSAVG: 754200 654.923 106.991 62.9173 105.346 565.359 79.046 63.5713 63.8639 -1187.28 ENERGY: 754200 6424.6245 12141.7465 5059.6940 247.8622 -113446.9828 1219.9231 1.3462 0.0000 35280.4217 -53071.3646 309.1051 -88351.7864 -52880.5768 308.8554 -11830.4242 382.5205 454852.4427 9.0254 11.0015 SMD 754300 -9.74032 -10.3581 2.27659 0 0 -308.597 PRESSURE: 754300 -11888.9 -52.4232 133.497 -52.4232 -12056.6 272.522 139.647 265.806 -13050.9 GPRESSURE: 754300 361.042 3.52849 181.83 -9.77309 508.73 234.871 254.994 266.862 -969.271 PRESSAVG: 754300 601.432 42.5739 -35.1774 42.5739 447.999 72.1366 -20.0975 58.1308 -1097.74 GPRESSAVG: 754300 609.897 31.0937 -31.6517 48.7008 446.497 58.2849 -26.1239 59.1681 -1097.72 ENERGY: 754300 6399.1672 12249.5532 5034.2512 274.9462 -113296.9115 1051.6952 1.3753 0.0000 35236.1347 -53049.7885 308.7171 -88285.9233 -52866.3253 308.8492 -12332.1455 -33.1664 455712.6615 -16.1026 -13.7753 SMD 754400 -10.0015 -10.3142 1.8976 0 0 -282.335 PRESSURE: 754400 -11594.4 -352.302 -13.2576 -352.302 -11941.6 49.0052 -7.39753 51.2739 -12777.1 GPRESSURE: 754400 915.272 -155.832 95.9161 -118.704 663.923 32.4449 113.926 6.71037 -652.645 PRESSAVG: 754400 788.183 -22.3676 35.3809 -22.3676 473.789 105.035 42.6488 104.231 -1152.41 GPRESSAVG: 754400 780.655 -29.0686 31.6492 -20.8658 469.872 116.132 39.9851 109.983 -1146.5 ENERGY: 754400 6387.3718 12263.5233 5079.7882 251.4787 -113538.9143 1484.3406 1.3528 0.0000 35134.5807 -52936.4781 307.8273 -88071.0588 -52751.3480 308.8324 -12104.3433 308.8503 455287.9010 36.5200 34.6753 SMD 754500 -10.3369 -10.3562 2.02013 0 0 -290.918 PRESSURE: 754500 -11532.3 -124.448 -27.8474 -124.448 -12545.2 86.3701 -26.961 77.8851 -12924 GPRESSURE: 754500 802.569 42.6407 133.258 6.54836 74.882 -25.5259 93.3347 -13.8649 -980.859 PRESSAVG: 754500 706.05 -67.7019 -42.1567 -67.7019 435.367 135.745 -40.529 131.744 -1123.68 GPRESSAVG: 754500 699.53 -68.1468 -30.4486 -72.3545 437.731 132.904 -34.3414 136.883 -1126.42 ENERGY: 754500 6342.3815 12333.6013 5101.2542 238.9311 -113740.3119 1489.0623 0.7334 0.0000 35280.8264 -52953.5218 309.1087 -88234.3482 -52768.0837 309.3442 -12333.8280 -34.4696 456389.0798 5.9106 3.6127 SMD 754600 -9.83661 -10.5698 1.91349 0 0 -283.578 PRESSURE: 754600 -11318.2 -339.754 -148.926 -339.754 -11625.4 -503.953 -145.908 -521.906 -12526.6 GPRESSURE: 754600 858.75 -140.96 31.0254 -278.95 811.069 -387.909 -4.52981 -198.334 -790.865 PRESSAVG: 754600 708.478 -45.3188 -70.1463 -45.3188 398.545 96.4379 -67.7047 83.9876 -1072.78 GPRESSAVG: 754600 717.314 -35.1733 -82.3598 -43.3288 390.565 98.0905 -69.0902 70.623 -1075.36 ENERGY: 754600 6326.7601 12239.0570 5069.1870 246.8599 -113480.6988 1219.9850 1.2023 0.0000 35432.7669 -52944.8805 310.4399 -88377.6475 -52755.8357 309.4980 -11823.3995 292.9846 456397.3042 11.4159 10.8386 SMD 754700 -10.2468 -10.7262 1.90746 0 0 -283.228 PRESSURE: 754700 -11670 -195.585 270.521 -195.585 -12024.5 -124.108 275.18 -137.817 -12779.9 GPRESSURE: 754700 284.764 -76.3812 173.073 -208.892 379.504 143.203 256.03 3.44003 -1154.18 PRESSAVG: 754700 685.346 1.68065 8.23863 1.68065 356.283 27.6939 10.1228 14.5765 -1036.94 GPRESSAVG: 754700 678.914 7.11372 3.58226 -1.01014 360.136 19.522 14.0599 29.7241 -1037.32 ENERGY: 754700 6361.9285 12310.8023 5027.4781 250.6897 -112938.4803 870.6030 1.6030 0.0000 35161.0237 -52954.3520 308.0590 -88115.3758 -52765.1461 308.8712 -12158.1137 -163.3054 457183.8392 1.5630 0.5784 SMD 754800 -9.98645 -10.5038 1.89542 0 0 -282.461 PRESSURE: 754800 -11239.5 218.894 -87.4237 218.894 -11580.1 88.9482 -88.1133 72.6257 -12812.3 GPRESSURE: 754800 695.593 265.721 -16.5718 14.4844 810.317 194.575 -89.3564 6.97148 -866.84 PRESSAVG: 754800 648.822 -47.7101 -11.075 -47.7101 388.4 118.312 -11.3731 106.106 -1113.82 GPRESSAVG: 754800 651.957 -58.2009 4.26707 -49.096 386.788 127.658 -8.27536 93.8544 -1106.12 ENERGY: 754800 6369.9611 12392.7946 5045.6794 237.1311 -113425.6735 1192.9164 1.7801 0.0000 35359.4545 -52825.9563 309.7975 -88185.4108 -52645.2926 310.0758 -11877.2775 213.0232 455288.6546 -25.5313 -22.4597 SMD 754900 -9.95801 -10.5341 1.76089 0 0 -273.184 PRESSURE: 754900 -11190.6 171.465 204.234 171.465 -11740 592.238 199.251 575.36 -12875.6 GPRESSURE: 754900 957.21 -81.1633 333.493 76.4105 504.292 129.409 345.239 157.289 -824.975 PRESSAVG: 754900 695.875 11.58 13.8634 11.58 311.683 99.0645 12.9694 77.9439 -1012.42 GPRESSAVG: 754900 698.374 11.2978 -7.61897 12.1184 315.232 103.092 19.575 74.3651 -1010.95 ENERGY: 754900 6378.4297 12217.4923 5063.5780 234.7485 -113383.6118 1268.4412 2.0850 0.0000 35316.9116 -52901.9255 309.4248 -88218.8371 -52718.2042 309.8833 -11935.4013 212.1757 456599.0992 -1.6193 0.8866 SMD 755000 -10.3948 -10.2051 1.69943 0 0 -268.983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 755000 -11659.7 470.729 216.414 470.729 -11701.9 -86.4024 219.821 -100.47 -13591.1 GPRESSURE: 755000 590.074 253.69 306.132 143.06 710.489 -112.837 305.498 -346.799 -1201.42 PRESSAVG: 755000 654.279 -17.1655 48.0687 -17.1655 271.474 66.8412 48.3609 52.4941 -1020.36 GPRESSAVG: 755000 656.964 -10.6068 53.677 -13.5659 274.393 54.1633 38.1414 62.3271 -1020.6 TIMING: 755000 CPU: 17548.3, 0.0232992/step Wall: 17548.3, 0.0232992/step, 33.9457 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 755000 6394.8415 12311.7680 5015.7806 229.0465 -113669.8232 1406.4044 1.6876 0.0000 35408.7682 -52901.5265 310.2296 -88310.2946 -52714.1730 309.8379 -12317.5377 33.0476 456541.8456 -31.5365 -29.7480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 755000 WRITING COORDINATES TO DCD FILE AT STEP 755000 WRITING COORDINATES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART VELOCITIES SMD 755100 -9.76424 -10.2226 2.06889 0 0 -294.723 PRESSURE: 755100 -11682.7 -52.7231 433.462 -52.7231 -12285.5 -6.03859 432.344 -13.5591 -13181.2 GPRESSURE: 755100 792.465 -78.4669 226.801 4.73188 318.424 53.2085 567.386 -116.615 -835.869 PRESSAVG: 755100 639.547 32.7422 79.7133 32.7422 451.18 44.3355 82.4816 34.4926 -1052.73 GPRESSAVG: 755100 643.604 43.8342 76.2484 34.8072 447.563 53.5845 86.8823 33.6343 -1060.23 ENERGY: 755100 6392.2876 12348.7483 5030.5652 228.5083 -113448.0720 1239.6760 1.5255 0.0000 35344.6890 -52862.0719 309.6682 -88206.7610 -52670.7734 310.5269 -12383.1341 91.6732 455506.3938 12.6645 10.3130 SMD 755200 -9.61168 -10.1612 2.27542 0 0 -309.141 PRESSURE: 755200 -11567.1 74.5378 698.02 74.5378 -11440.4 -103.436 693.821 -114.496 -12627.8 GPRESSURE: 755200 948.827 145.003 364.6 44.0521 814.023 -25.3751 501.148 -2.44079 -347.546 PRESSAVG: 755200 731.208 62.3489 158.536 62.3489 363.232 -5.67984 159.381 -16.4792 -1143.78 GPRESSAVG: 755200 717.298 56.5796 167.15 61.2393 356.242 -17.7525 150.256 -16.4431 -1141.68 ENERGY: 755200 6300.5737 12313.7960 5044.6375 237.5656 -113655.5343 1543.8254 2.5289 0.0000 35369.9067 -52842.7005 309.8891 -88212.6072 -52655.4969 310.5505 -11878.4245 471.7684 456346.8606 -16.4482 -22.7129 SMD 755300 -10.1753 -10.3164 2.04753 0 0 -293.377 PRESSURE: 755300 -11031.8 452.658 529.447 452.658 -11743.1 -275.658 520.159 -280.417 -13467.9 GPRESSURE: 755300 1030.48 277.697 232.555 378.289 601.784 -96.5589 400.019 -100.525 -1358.82 PRESSAVG: 755300 669.682 159.51 243.796 159.51 461.145 -52.2042 237.758 -59.6884 -1059.69 GPRESSAVG: 755300 672.534 155.512 230.203 152.584 460.896 -40.3924 232.77 -65.0216 -1063.31 ENERGY: 755300 6334.3115 12230.2142 5036.1764 242.5311 -113738.9696 1573.1702 2.2060 0.0000 35407.3801 -52912.9801 310.2174 -88320.3602 -52723.0282 309.8563 -12080.9501 91.1502 455312.5232 23.7122 23.3733 SMD 755400 -10.762 -10.1515 2.07015 0 0 -295.018 PRESSURE: 755400 -11235.5 -69.4139 266.611 -69.4139 -11645.1 -311.36 264.7 -317.411 -13236.3 GPRESSURE: 755400 571.437 -48.472 286.547 -79.5179 758.92 38.0573 339.868 -173.968 -1258.07 PRESSAVG: 755400 726.382 103.594 222.509 103.594 496.015 12.8845 217.617 7.53562 -1241.32 GPRESSAVG: 755400 717.043 116.047 235.978 105.648 501.561 11.6788 224.458 9.22409 -1241.29 ENERGY: 755400 6399.9505 12239.5826 4971.0593 229.0435 -113745.1801 1537.3428 3.7701 0.0000 35411.5837 -52952.8477 310.2543 -88364.4314 -52771.2017 310.6469 -12038.9745 24.0951 456265.7744 -6.3095 -7.5610 SMD 755500 -10.034 -10.2272 2.2175 0 0 -305.325 PRESSURE: 755500 -11291.9 216.774 67.1149 216.774 -12153.4 282.018 60.9845 278.57 -13204.3 GPRESSURE: 755500 795.61 51.6143 10.2853 34.2358 286.218 290.12 -68.2827 383.799 -1006.7 PRESSAVG: 755500 655.148 106.837 184.785 106.837 461.928 -81.2245 185.03 -89.7888 -1160.71 GPRESSAVG: 755500 660.899 99.0283 190.997 102.444 466.417 -82.9739 184.829 -90.2757 -1153.06 ENERGY: 755500 6354.9893 12249.4622 5031.4864 256.6976 -113606.4908 1368.5860 4.3417 0.0000 35375.3277 -52965.5998 309.9366 -88340.9275 -52776.3081 310.1985 -12216.5314 25.0435 456672.0754 -14.5445 -8.5821 SMD 755600 -9.80976 -10.139 2.61039 0 0 -332.692 PRESSURE: 755600 -11364.3 370.444 435.77 370.444 -11672.7 -424.367 431.365 -424.671 -13156.6 GPRESSURE: 755600 648.789 343.157 332.892 224.762 451.39 -194.541 430.269 -229.66 -1028.86 PRESSAVG: 755600 753.969 35.9211 170.333 35.9211 524.339 -21.011 167.506 -21.0198 -1246.61 GPRESSAVG: 755600 760.349 31.276 164.254 38.8476 512.735 -17.012 182.867 -23.0368 -1247.17 ENERGY: 755600 6353.9695 12247.5269 5073.4188 257.1828 -113499.7245 1271.0764 2.3676 0.0000 35286.0179 -53008.1647 309.1541 -88294.1826 -52825.7961 310.0027 -12064.5172 23.7746 456360.2033 10.5651 8.6387 SMD 755700 -9.92587 -10.0651 2.37912 0 0 -316.694 PRESSURE: 755700 -11638.6 304.782 18.0674 304.782 -12547 -424.103 4.19846 -410.823 -13322.6 GPRESSURE: 755700 392.265 320.685 38.4698 288.608 -328.306 -108.989 48.9728 -50.5455 -1433.93 PRESSAVG: 755700 696.463 105.327 188.333 105.327 482.828 63.7565 178.398 67.4753 -1196.62 GPRESSAVG: 755700 697.647 98.885 180.868 109.396 492.508 59.1438 171.28 68.5022 -1208.25 ENERGY: 755700 6406.1790 12288.0948 5011.9796 250.0236 -113613.4058 1247.1453 1.5112 0.0000 35424.7466 -52983.7257 310.3696 -88408.4723 -52800.2002 309.1810 -12502.7097 -456.6565 457603.2789 -5.7767 -6.0302 SMD 755800 -9.64287 -10.238 2.36408 0 0 -315.718 PRESSURE: 755800 -11130.2 -139.602 104.38 -139.602 -11268.1 -238.641 86.5557 -215.119 -12979.7 GPRESSURE: 755800 988.316 132.385 78.8454 -42.6973 870.867 -201.69 29.262 83.768 -702.842 PRESSAVG: 755800 687.058 47.3363 112.478 47.3363 551.375 -6.25593 97.1555 12.3892 -1192.89 GPRESSAVG: 755800 689.122 69.8337 115.422 49.7786 546.595 -8.23809 81.6485 5.3811 -1178.4 ENERGY: 755800 6323.2155 12278.3873 5083.1612 258.8924 -113489.2775 1225.6894 2.3769 0.0000 35352.9763 -52964.5785 309.7408 -88317.5549 -52777.1553 309.7501 -11792.6765 385.4473 456477.4560 15.1812 19.1050 SMD 755900 -10.1376 -10.4224 2.2916 0 0 -310.752 PRESSURE: 755900 -11220.3 215.742 156.927 215.742 -11302.9 -19.3862 140.42 -0.807559 -13690.7 GPRESSURE: 755900 1044.06 178.158 205.427 210.387 868.149 -10.487 172.167 -31.4277 -1447.8 PRESSAVG: 755900 724.741 93.1513 102.387 93.1513 531.591 56.5225 85.991 81.0127 -1225.67 GPRESSAVG: 755900 727.318 79.3915 106.099 84.7376 533.228 52.7274 94.5728 73.7846 -1230.38 ENERGY: 755900 6430.2448 12337.9498 5044.3063 253.8485 -113456.6852 1335.8570 2.0007 0.0000 35146.5357 -52905.9424 307.9321 -88052.4781 -52725.3458 309.5871 -12071.3129 154.8041 457130.2960 10.2222 10.0551 SMD 756000 -10.3008 -9.59403 2.08081 0 0 -296.176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 756000 -11748.2 300.447 284.677 300.447 -11968.7 324.014 273.037 332.593 -13012.3 GPRESSURE: 756000 570.5 193.286 196.216 309.662 400.636 233.429 220.293 242.814 -621.786 PRESSAVG: 756000 718.639 43.988 54.1202 43.988 354.605 79.0211 43.1035 90.8069 -1082.95 GPRESSAVG: 756000 713.927 52.1108 54.2996 44.0033 348.081 80.314 38.038 105.714 -1085.78 TIMING: 756000 CPU: 17571.6, 0.0232526/step Wall: 17571.6, 0.0232526/step, 33.8712 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 756000 6330.4999 12284.6638 5019.8656 268.4890 -113557.0501 1354.2831 1.8956 0.0000 35275.0800 -53022.2731 309.0583 -88297.3531 -52836.6387 309.5754 -12243.0848 116.4500 456276.7093 -3.2338 -7.9238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 756000 WRITING COORDINATES TO DCD FILE AT STEP 756000 WRITING COORDINATES TO RESTART FILE AT STEP 756000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 756000 FINISHED WRITING RESTART VELOCITIES SMD 756100 -10.2132 -9.6592 2.10397 0 0 -297.854 PRESSURE: 756100 -11885.2 165.104 279.48 165.104 -12084.1 205.932 269.521 203.823 -13575.5 GPRESSURE: 756100 477.131 67.0007 113.392 220.744 277.41 171.061 -51.0395 300.334 -1291.78 PRESSAVG: 756100 631.899 113.365 41.9715 113.365 464.705 78.7758 30.6875 80.4577 -1127.14 GPRESSAVG: 756100 624.095 106.329 34.5182 114.228 467.432 77.7463 30.1386 91.9585 -1122.06 ENERGY: 756100 6364.9913 12243.8024 5066.1525 261.5898 -113424.5350 1124.7763 1.8888 0.0000 35327.2018 -53034.1320 309.5150 -88361.3339 -52845.0146 309.3661 -12514.9389 -179.0808 455655.8931 -10.1788 -10.1768 SMD 756200 -10.2352 -10.1083 2.01804 0 0 -291.954 PRESSURE: 756200 -11670.5 444.178 -236.934 444.178 -11889.5 5.83192 -250.014 14.2748 -13329.7 GPRESSURE: 756200 561.891 354.946 68.5037 202.819 340.847 -67.5588 -47.5584 147.478 -1115.97 PRESSAVG: 756200 773.571 71.2944 35.3067 71.2944 593.858 41.5579 24.7981 43.7047 -1264.61 GPRESSAVG: 756200 787.664 80.4749 40.1073 65.6364 589.904 48.0073 28.0192 34.0925 -1275.39 ENERGY: 756200 6458.4269 12301.4196 5073.7759 244.1784 -113665.6031 1317.0020 3.2261 0.0000 35309.6751 -52957.8990 309.3614 -88267.5741 -52770.9287 309.2954 -12296.5846 -71.0788 454892.3224 34.2738 34.0587 LDB: ============= START OF LOAD BALANCING ============== 17620.7 LDB: ============== END OF LOAD BALANCING =============== 17620.7 SMD 756300 -10.4188 -10.0295 2.21521 0 0 -305.723 PRESSURE: 756300 -11276.7 132.709 -147.346 132.709 -10926 1.32997 -147.754 6.92823 -12882.6 GPRESSURE: 756300 860.547 121.417 -96.5745 108.005 963.186 120.574 -153.3 -6.10166 -805.507 PRESSAVG: 756300 703.498 115.017 0.32156 115.017 545.848 107.587 -4.18705 115.279 -1298.55 GPRESSAVG: 756300 695.177 93.7205 10.573 122.394 542.768 99.5997 -1.04209 109.313 -1291.43 ENERGY: 756300 6328.8362 12197.5494 5128.9763 264.7291 -113409.9640 1171.1549 2.3496 0.0000 35311.3255 -53005.0431 309.3759 -88316.3685 -52808.5405 308.9660 -11695.1015 339.4085 454985.9902 -16.4015 -17.8290 LDB: ============= START OF LOAD BALANCING ============== 17623 LDB: TIME 17623 LOAD: AVG 1.54109 MAX 1.59416 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25896 LDB: TIME 17623 LOAD: AVG 1.54109 MAX 1.59416 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25896 LDB: ============== END OF LOAD BALANCING =============== 17623 SMD 756400 -9.96489 -10.3188 2.12246 0 0 -299.348 PRESSURE: 756400 -11520.8 329.82 -159.937 329.82 -11308.6 -29.9429 -169.426 -27.9474 -13187.2 GPRESSURE: 756400 699.858 314.76 -92.0985 183.692 508.035 -95.2789 -73.3288 38.8147 -1247.66 PRESSAVG: 756400 718.141 121.135 57.9068 121.135 528.429 67.8812 51.5772 68.5045 -1205.55 GPRESSAVG: 756400 719.446 125.752 44.6191 121.236 547.858 73.2414 50.1728 63.7356 -1202.68 ENERGY: 756400 6449.7015 12262.7600 5066.3461 249.6277 -113344.1810 1121.0937 1.7653 0.0000 35290.2411 -52902.6454 309.1911 -88192.8866 -52714.1012 309.1119 -12005.5300 -13.2550 456015.8963 13.6737 21.5417 SMD 756500 -9.97106 -10.5211 2.36013 0 0 -315.93 PRESSURE: 756500 -11786.7 224.843 -166.325 224.843 -11657.2 258.154 -183.364 266.777 -12941.2 GPRESSURE: 756500 412.103 202.449 2.05654 234.576 496.993 201.232 -248.051 105.829 -1061.25 PRESSAVG: 756500 590.585 53.5907 67.9605 53.5907 563.355 26.6385 58.7549 29.2713 -1195.3 GPRESSAVG: 756500 597.999 62.9341 66.1821 45.9269 551.737 29.1704 61.9458 34.6801 -1200.19 ENERGY: 756500 6360.9503 12276.6335 5111.9037 244.6790 -113611.9343 1420.8817 2.1140 0.0000 35372.0160 -52822.7562 309.9076 -88194.7722 -52631.9414 309.3448 -12128.3728 -50.7189 456042.5710 -13.7871 -16.8196 SMD 756600 -10.3169 -10.3661 2.04905 0 0 -294.386 PRESSURE: 756600 -11380.6 300.419 21.495 300.419 -11240.8 238.944 3.60298 244.236 -13070.6 GPRESSURE: 756600 742.76 11.4547 56.6466 153.029 721.738 296.795 -186.17 166.385 -973.603 PRESSAVG: 756600 706.575 79.7398 -19.625 79.7398 427.262 105.579 -34.8828 111.768 -1198.85 GPRESSAVG: 756600 704.115 72.5688 -19.914 87.5276 431.357 107.688 -34.5452 102.848 -1201.81 ENERGY: 756600 6315.9775 12297.1125 5109.9772 261.8866 -113496.7745 1320.0505 2.0637 0.0000 35298.1643 -52891.5422 309.2606 -88189.7065 -52704.2521 310.0637 -11897.3240 163.6321 457657.2621 -21.6710 -22.1131 SMD 756700 -10.2452 -10.5613 2.00608 0 0 -291.47 PRESSURE: 756700 -12069.5 -69.0913 -96.2669 -69.0913 -11860.2 341.058 -108.719 354.922 -13649.3 GPRESSURE: 756700 292.806 -286.669 -169.375 -27.7566 353.451 488.225 -110.609 341.167 -1431.98 PRESSAVG: 756700 605.719 55.8972 8.09609 55.8972 436.076 137.113 -5.48653 144.973 -1085.33 GPRESSAVG: 756700 601.085 60.037 13.0208 54.7603 434.34 129.696 -3.71828 151.21 -1077.11 ENERGY: 756700 6410.7543 12350.0720 5058.1845 240.4356 -113550.3138 1401.1338 2.1421 0.0000 35178.6823 -52908.9092 308.2137 -88087.5916 -52722.0677 309.2838 -12526.3574 -261.9080 457072.1968 -14.5123 -13.8943 SMD 756800 -9.86885 -10.4608 2.19254 0 0 -304.494 PRESSURE: 756800 -11985.4 343.069 -315.947 343.069 -11981.4 -128.245 -317.674 -112.642 -13639.2 GPRESSURE: 756800 264.459 203.271 -182.336 189.324 377.142 -82.8036 -431.112 4.23818 -1176.09 PRESSAVG: 756800 621.433 150.556 10.5982 150.556 522.322 26.7799 5.9285 38.3198 -1171.17 GPRESSAVG: 756800 628.033 157.56 9.1281 154.284 524.315 25.3953 -10.3548 40.3206 -1166.19 ENERGY: 756800 6382.6170 12368.9643 5076.6667 255.2531 -113243.2491 1011.6291 1.7480 0.0000 35239.9501 -52906.4208 308.7505 -88146.3709 -52721.0937 309.3608 -12535.3490 -178.1616 456223.5466 -9.1389 -4.6150 SMD 756900 -10.4788 -10.3559 1.78571 0 0 -276.298 PRESSURE: 756900 -11942.1 129.229 -15.1111 129.229 -12225.1 -176.533 -17.4564 -156.895 -14372.8 GPRESSURE: 756900 146.173 -4.01327 -31.1797 79.8471 70.2984 -121.449 -8.26744 -142.674 -2045.96 PRESSAVG: 756900 618.702 168.363 18.0237 168.363 506.642 -18.2422 15.2313 -2.20047 -1123.69 GPRESSAVG: 756900 606.528 168.299 11.1438 155.146 506.293 -16.6633 21.8826 -4.36171 -1126.33 ENERGY: 756900 6394.5816 12310.2437 5091.3153 236.4508 -113183.7849 916.5403 2.1227 0.0000 35269.6277 -52962.9029 309.0105 -88232.5305 -52771.0982 309.6053 -12846.6474 -609.8281 457063.8095 0.5501 -4.5019 SMD 757000 -10.2111 -10.6328 1.5989 0 0 -263.388 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 757000 -11139.3 306.507 307.426 306.507 -11226.8 31.0469 300.604 43.9528 -12833.6 GPRESSURE: 757000 1015.64 49.7379 212.762 192.518 958.477 102.235 158.267 118.724 -813.068 PRESSAVG: 757000 600.372 112.131 51.316 112.131 530.936 57.1604 43.6814 74.3857 -1138.87 GPRESSAVG: 757000 604.231 100.664 53.76 119.502 528.218 67.2055 53.0046 76.7965 -1140.89 TIMING: 757000 CPU: 17594.9, 0.0233406/step Wall: 17594.9, 0.0233406/step, 33.993 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 757000 6444.0025 12298.0498 5037.3792 243.6180 -113377.6157 1357.3509 1.6405 0.0000 35169.2838 -52826.2910 308.1314 -87995.5748 -52644.2912 309.1455 -11733.2323 387.0158 456276.7123 -2.5193 -2.8132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 757000 WRITING COORDINATES TO DCD FILE AT STEP 757000 WRITING COORDINATES TO RESTART FILE AT STEP 757000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 757000 FINISHED WRITING RESTART VELOCITIES SMD 757100 -9.62884 -10.2198 1.87795 0 0 -282.846 PRESSURE: 757100 -11674.4 624.393 -90.0932 624.393 -11146.9 -327.159 -93.6519 -315.355 -12803.9 GPRESSURE: 757100 739.932 282.237 -182.061 427.476 1093.77 64.7869 -109.985 14.6803 -683.096 PRESSAVG: 757100 691.997 61.7471 38.3871 61.7471 489.067 43.843 34.5109 55.6206 -1163.32 GPRESSAVG: 757100 692.756 62.1412 31.569 54.8841 493.28 38.9863 33.5219 59.8077 -1158.45 ENERGY: 757100 6443.2036 12228.3230 5031.6080 252.7929 -113588.2527 1362.8627 2.0382 0.0000 35505.0719 -52762.3524 311.0734 -88267.4243 -52578.2800 310.1646 -11875.0580 383.5348 456355.7557 5.9135 9.1954 SMD 757200 -9.77915 -10.1973 1.50523 0 0 -257.019 PRESSURE: 757200 -11880.7 -29.6608 -287.611 -29.6608 -12044.1 107.06 -294.954 110.011 -12582.3 GPRESSURE: 757200 606.481 56.0802 -192.295 131.709 539.223 216.812 -176.22 93.7099 -651.434 PRESSAVG: 757200 455.534 69.59 -44.802 69.59 577.101 57.2401 -51.1226 66.1425 -1035.36 GPRESSAVG: 757200 459.791 75.8777 -41.2657 85.953 573.145 59.1789 -54.1264 55.4724 -1039.81 ENERGY: 757200 6324.5488 12378.6036 5061.7059 268.3111 -113429.8582 1383.3276 2.8147 0.0000 35206.2262 -52804.3204 308.4551 -88010.5466 -52617.6386 309.8723 -12169.0184 164.7567 457295.8554 -0.9077 -2.2905 SMD 757300 -10.2124 -10.4299 1.30328 0 0 -243.057 PRESSURE: 757300 -11779.6 223.634 9.3259 223.634 -12167.1 392.167 -1.61599 402.025 -13343.6 GPRESSURE: 757300 451.503 85.6571 17.8097 154.357 249.519 139.627 -16.7652 194.066 -1049.3 PRESSAVG: 757300 535.796 33.0532 -118.799 33.0532 536.961 67.006 -126.871 74.2069 -1055.22 GPRESSAVG: 757300 527.328 32.3264 -109.003 34.8087 536.097 62.9722 -135.277 79.7961 -1057.02 ENERGY: 757300 6363.8012 12353.3281 5084.9283 257.1880 -113474.8508 1206.8200 1.5530 0.0000 35359.5338 -52847.6984 309.7982 -88207.2322 -52661.6364 310.1484 -12430.1065 -116.0928 456452.4524 5.8461 2.1349 SMD 757400 -10.521 -10.0067 1.78254 0 0 -276.425 PRESSURE: 757400 -11749 -146.975 47.7253 -146.975 -11701.8 314.323 43.2534 315.704 -13506.3 GPRESSURE: 757400 611.538 -130.721 55.2378 -28.5758 665.913 217.134 -29.463 175.974 -1175 PRESSAVG: 757400 508.193 83.6687 -117.653 83.6687 547.275 68.3829 -120.296 74.5153 -1077.2 GPRESSAVG: 757400 514.322 81.1621 -115.222 68.1036 540.709 55.0292 -105.873 71.9917 -1074.67 ENERGY: 757400 6415.1864 12368.9267 5076.1653 280.2599 -113517.1355 1421.4535 1.3152 0.0000 35083.3892 -52870.4393 307.3788 -87953.8286 -52695.3838 309.6976 -12319.0652 34.1520 456823.7412 -7.2427 -6.5446 SMD 757500 -10.7926 -10.2974 1.67918 0 0 -269.313 PRESSURE: 757500 -11068.1 84.3758 -217.644 84.3758 -11766 -155.211 -219.79 -153.275 -12879.7 GPRESSURE: 757500 1104.55 141.723 -113.391 214.673 670.029 45.966 47.7303 79.427 -776.045 PRESSAVG: 757500 495.558 73.276 -138.921 73.276 511.495 79.2716 -145.177 81.0591 -959.461 GPRESSAVG: 757500 492.763 71.5535 -143.933 77.7341 514.983 88.1578 -144.601 83.2824 -965.252 ENERGY: 757500 6468.6662 12234.4703 5098.8457 250.2132 -113636.0958 1582.0679 0.9261 0.0000 35149.9996 -52850.9067 307.9624 -88000.9063 -52674.6208 309.9372 -11904.6232 332.8451 457203.0482 15.8641 14.1646 SMD 757600 -10.1625 -10.9082 1.6847 0 0 -269.766 PRESSURE: 757600 -11417 256.976 96.8917 256.976 -11944 136.418 103.297 130.008 -12866.8 GPRESSURE: 757600 505.272 35.9884 226.417 208.93 309.699 -17.026 148.093 159.426 -814.737 PRESSAVG: 757600 537.812 177.689 12.1101 177.689 442.946 163.334 11.3245 164.964 -976.308 GPRESSAVG: 757600 535.295 178.937 10.0455 180.301 443.54 167.405 3.05294 165.411 -977.242 ENERGY: 757600 6413.2593 12241.6966 5029.0048 249.3448 -113371.4426 1358.3189 2.1530 0.0000 35239.6357 -52838.0296 308.7478 -88077.6653 -52651.7979 309.3980 -12075.9492 0.0780 457261.8315 1.4833 0.5309 SMD 757700 -10.3202 -10.3715 1.76409 0 0 -275.352 PRESSURE: 757700 -11505 257.644 -222.269 257.644 -11753 142.075 -229.073 145.622 -13019.8 GPRESSURE: 757700 461.842 33.4525 -51.3828 105.158 194.103 -22.0852 -16.0482 -91.6106 -1158.61 PRESSAVG: 757700 560.269 237.675 9.79916 237.675 569.413 3.44226 6.82286 5.79926 -1140.13 GPRESSAVG: 757700 560.044 236.746 6.96818 231.432 571.359 -3.66224 14.9715 7.48177 -1130.67 ENERGY: 757700 6427.6410 12228.4187 5087.5099 248.9475 -113458.0384 1384.2402 3.1838 0.0000 35327.5523 -52750.5450 309.5180 -88078.0973 -52557.4657 309.8045 -12092.5754 -167.5544 457498.1331 -3.4830 0.2445 SMD 757800 -10.2985 -10.3725 1.4731 0 0 -255.203 PRESSURE: 757800 -11499 15.6347 127.984 15.6347 -11414.2 -174.968 120.014 -162.93 -13454 GPRESSURE: 757800 498.182 -64.2654 134.071 326.632 473.503 -170.691 129.835 -106.548 -1504.99 PRESSAVG: 757800 579.571 11.5359 -57.9648 11.5359 668.255 51.345 -65.6523 59.4101 -1196.77 GPRESSAVG: 757800 579.976 0.0575686 -58.8874 22.7504 665.897 58.4348 -78.2899 55.7168 -1198.8 ENERGY: 757800 6405.4248 12388.9495 5058.9206 237.7293 -113308.9225 1116.2189 2.8077 0.0000 35434.5892 -52664.2824 310.4558 -88098.8716 -52468.4451 310.7365 -12122.3957 -177.7693 457308.2861 17.0201 15.6911 SMD 757900 -10.4706 -10.8693 1.73161 0 0 -273.234 PRESSURE: 757900 -11638.7 -34.6985 258.219 -34.6985 -11439.4 -139.71 249.913 -132.657 -12698.7 GPRESSURE: 757900 715.957 -123.12 225.807 60.6695 845.984 -23.5706 230.56 -28.8823 -717.419 PRESSAVG: 757900 435.555 89.4069 143.522 89.4069 618.826 -9.96731 135.059 -1.12041 -1029.56 GPRESSAVG: 757900 437.893 90.9532 141.984 76.8847 629.956 -6.79859 144.499 -6.27867 -1035.44 ENERGY: 757900 6454.7996 12376.7036 5090.8268 265.6002 -113574.8616 1502.1104 3.2290 0.0000 35215.4111 -52666.1809 308.5355 -87881.5920 -52483.9438 310.7627 -11925.5974 281.5076 456861.0079 8.2736 10.8041 SMD 758000 -10.1866 -10.6844 1.75247 0 0 -274.753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 758000 -11614.9 130.408 -8.39239 130.408 -11486.1 -49.173 -21.8459 -33.1899 -13302.7 GPRESSURE: 758000 653.683 -163.64 184.531 65.2045 770.861 7.21484 -47.7371 86.8116 -1352.18 PRESSAVG: 758000 493.723 -24.8338 47.1357 -24.8338 598.445 -27.5511 36.0567 -17.8344 -1037.35 GPRESSAVG: 758000 493.023 -10.7717 48.9647 -24.3981 587.14 -18.5682 37.7003 -15.3786 -1025.71 TIMING: 758000 CPU: 17618.2, 0.0233097/step Wall: 17618.2, 0.0233097/step, 33.9415 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 758000 6423.9539 12416.3636 5054.2988 254.1260 -113609.5819 1406.7504 2.7424 0.0000 35348.3555 -52702.9913 309.7003 -88051.3468 -52522.8235 310.2695 -12134.5739 24.1220 457583.7573 18.2729 18.1523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 758000 WRITING COORDINATES TO DCD FILE AT STEP 758000 WRITING COORDINATES TO RESTART FILE AT STEP 758000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 758000 FINISHED WRITING RESTART VELOCITIES SMD 758100 -10.1892 -10.5352 1.55482 0 0 -261.09 PRESSURE: 758100 -11844.5 388.054 -12.7305 388.054 -11585.7 81.6 -22.0572 92.4518 -13367.8 GPRESSURE: 758100 389.055 47.6339 -169.461 273.244 576.537 294.053 -69.5948 122.078 -1363.82 PRESSAVG: 758100 544.985 109.969 55.0453 109.969 506.493 -0.81704 46.3438 12.334 -1018.15 GPRESSAVG: 758100 540.405 104.229 54.3378 113.103 514.333 -17.7282 46.9357 10.4209 -1024.82 ENERGY: 758100 6399.7100 12328.2075 5033.6519 250.8455 -113350.4882 1201.0677 1.9246 0.0000 35442.5185 -52692.5624 310.5253 -88135.0810 -52502.8503 311.0435 -12265.9991 -132.7421 458074.5357 11.1086 9.9729 SMD 758200 -10.5622 -10.6359 1.74608 0 0 -274.448 PRESSURE: 758200 -11592.3 283.152 372.202 283.152 -11742.5 -33.3144 365.116 -29.9991 -13092.7 GPRESSURE: 758200 1004.21 171.238 207.687 173.869 435.77 139.176 155.389 179.653 -946.652 PRESSAVG: 758200 619.048 38.0171 71.5056 38.0171 564.226 14.2806 59.4694 24.3832 -1214.46 GPRESSAVG: 758200 632.797 38.9945 70.6503 31.1511 555.536 19.2306 51.1985 33.33 -1215.28 ENERGY: 758200 6502.7381 12244.2915 5024.0102 254.1977 -113401.2549 1301.6862 2.4414 0.0000 35375.1543 -52696.7354 309.9351 -88071.8898 -52517.4228 310.6211 -12142.5051 164.4427 457525.3837 -10.3950 -8.9815 SMD 758300 -10.2337 -10.2994 1.95786 0 0 -289.231 PRESSURE: 758300 -11808.4 -173.484 259.041 -173.484 -11472.6 159.689 252.19 173.412 -13169.4 GPRESSURE: 758300 620.585 -42.4008 147.953 -190.881 845.834 57.7589 167.541 83.4904 -953.335 PRESSAVG: 758300 571.812 50.5022 52.6471 50.5022 458.576 169.739 48.7109 178.332 -1057.01 GPRESSAVG: 758300 565.622 46.189 58.3296 54.6021 472.705 160.381 50.3057 172.653 -1062.33 ENERGY: 758300 6364.0564 12341.9781 5055.6993 259.4406 -113283.8450 1286.9689 3.3147 0.0000 35189.4630 -52782.9240 308.3082 -87972.3870 -52605.0392 309.8576 -12150.1186 171.0281 457360.0410 -8.8747 -8.0006 SMD 758400 -10.0044 -10.6607 2.00787 0 0 -292.775 PRESSURE: 758400 -12014.7 -387.569 241.677 -387.569 -12171.7 666.012 234.527 672.649 -12880.2 GPRESSURE: 758400 267.79 -220.069 99.4541 -299.536 274.563 329.558 135.237 382.426 -1009.6 PRESSAVG: 758400 589.488 -71.4869 117.648 -71.4869 532.563 73.2238 109.634 89.5019 -1140.62 GPRESSAVG: 758400 580.485 -71.1058 126.08 -64.953 532 84.5795 115.029 87.8193 -1137.81 ENERGY: 758400 6436.9923 12455.0192 5123.1690 249.8630 -113109.9773 1036.4514 2.8632 0.0000 35025.6933 -52779.9259 306.8733 -87805.6191 -52597.8315 309.4454 -12355.5077 -155.7489 457864.0938 -6.1881 -8.4403 SMD 758500 -10.3719 -10.1713 1.76353 0 0 -275.868 PRESSURE: 758500 -11883.8 12.7374 180.171 12.7374 -12272.5 449.46 163.497 451.404 -13725.9 GPRESSURE: 758500 532.78 -3.20947 127.938 -24.7668 228.558 264.778 -43.5853 358.325 -1585.58 PRESSAVG: 758500 566.19 38.3907 53.8842 38.3907 468.739 182.995 37.0548 188.436 -1004.08 GPRESSAVG: 758500 561.953 38.3848 48.6004 32.3356 460.849 186.985 29.4398 178.301 -1001.41 ENERGY: 758500 6546.6940 12316.2901 4977.1159 245.5106 -113397.4741 1127.3754 2.8077 0.0000 35429.1878 -52752.4926 310.4085 -88181.6804 -52569.6458 309.9476 -12627.4226 -274.7475 457009.1851 10.2843 7.1307 SMD 758600 -10.3504 -10.6532 1.51592 0 0 -258.734 PRESSURE: 758600 -11464.4 17.343 19.7551 17.343 -12358.7 141.363 7.04846 142.583 -13353.5 GPRESSURE: 758600 622.965 -102.909 -127.198 138.385 132.418 222.078 -150.525 192.21 -1340.53 PRESSAVG: 758600 762.839 -14.8177 127.946 -14.8177 434.326 105.412 115.582 106.04 -1153.99 GPRESSAVG: 758600 771.121 -8.4976 129.771 -9.68837 429.276 93.9658 120.957 130.586 -1153.35 ENERGY: 758600 6411.1661 12329.1581 4985.8784 254.9786 -113298.3253 1134.8053 2.3537 0.0000 35371.7278 -52808.2573 309.9051 -88179.9850 -52616.2870 310.7401 -12392.2106 -195.0500 456188.8009 14.3925 15.6833 SMD 758700 -10.2946 -10.2724 1.55014 0 0 -261.181 PRESSURE: 758700 -11454.1 59.4262 73.2869 59.4262 -11737.8 -67.6146 54.2937 -62.9258 -12861.8 GPRESSURE: 758700 643.785 6.04363 -198.277 -19.7134 341.227 -119.601 -58.8818 -62.9517 -903.328 PRESSAVG: 758700 734.498 28.7775 32.6297 28.7775 470.409 88.34 18.3534 86.2919 -1180.49 GPRESSAVG: 758700 731.179 33.3326 22.5652 22.6329 476.55 94.1658 19.9483 72.2555 -1181.82 ENERGY: 758700 6410.1186 12298.3122 5045.8869 253.6733 -113201.5181 1088.0202 1.8574 0.0000 35245.9332 -52857.7165 308.8029 -88103.6496 -52667.7149 310.1201 -12017.8870 27.2282 456257.2625 8.1391 8.6364 SMD 758800 -10.4629 -10.5553 1.55738 0 0 -261.754 PRESSURE: 758800 -11141.5 271.773 98.8097 271.773 -11419.7 83.5758 78.3866 99.1498 -12911.2 GPRESSURE: 758800 932.572 31.2534 -22.4743 179.599 625.546 -42.5669 192.99 169.091 -826.248 PRESSAVG: 758800 670.093 56.7602 57.9316 56.7602 364.685 8.4254 35.1807 20.4862 -1062.14 GPRESSAVG: 758800 682.242 43.64 62.5257 53.9298 365.065 6.1373 32.8673 25.0578 -1066.85 ENERGY: 758800 6390.3398 12288.5112 4979.4439 259.6389 -113439.1793 1066.5114 2.7183 0.0000 35490.9762 -52961.0395 310.9499 -88452.0158 -52764.2789 309.3085 -11824.1139 243.9567 455676.9111 -9.1222 -6.5140 SMD 758900 -10.3009 -10.6024 1.50813 0 0 -258.401 PRESSURE: 758900 -11622.5 55.2687 -23.9083 55.2687 -12138 -143.143 -36.6683 -125.965 -13519 GPRESSURE: 758900 508.076 -70.4509 -115.968 119.277 139.124 -309.781 -179.762 -217.602 -1301.5 PRESSAVG: 758900 769.394 144.848 135.685 144.848 386.682 112.547 121.532 128.084 -1134.95 GPRESSAVG: 758900 759.883 141.44 140.873 144.351 388.81 113.924 114.91 116.364 -1121.69 ENERGY: 758900 6407.5630 12196.2109 4996.2732 243.9812 -113251.9051 1140.8508 3.0638 0.0000 35255.4761 -53008.4861 308.8866 -88263.9622 -52823.3172 309.4470 -12426.4741 -218.0999 456493.2155 7.0408 9.0025 SMD 759000 -10.273 -10.462 1.80083 0 0 -278.808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 759000 -12123.5 259.398 162.08 259.398 -12033.4 30.3755 155.691 40.7335 -13545.7 GPRESSURE: 759000 275.515 218.453 159.675 389.854 279.785 -28.6023 2.98167 -56.2566 -1408.43 PRESSAVG: 759000 635.823 36.8892 73.0445 36.8892 414.14 3.41003 61.4963 15.3602 -1094.48 GPRESSAVG: 759000 645.29 55.7218 72.1844 46.3777 413.069 6.75282 67.3108 32.3531 -1100.27 TIMING: 759000 CPU: 17641.5, 0.0232543/step Wall: 17641.5, 0.0232543/step, 33.8544 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 759000 6475.7047 12276.8664 5017.5993 272.0292 -113297.0277 970.3357 3.9190 0.0000 35138.5345 -53142.0388 307.8620 -88280.5733 -52962.4872 309.1850 -12567.5072 -284.3777 456134.2994 -14.8400 -13.9715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 759000 WRITING COORDINATES TO DCD FILE AT STEP 759000 WRITING COORDINATES TO RESTART FILE AT STEP 759000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 759000 FINISHED WRITING RESTART VELOCITIES SMD 759100 -10.2114 -10.361 1.43104 0 0 -253.184 PRESSURE: 759100 -11662.3 -3.56649 253.207 -3.56649 -11891.2 167.665 253.367 173.929 -13651.3 GPRESSURE: 759100 781.748 -20.2911 260.529 -56.9943 519.891 55.8732 85.5467 -34.0114 -1475.99 PRESSAVG: 759100 730.821 22.3267 25.3775 22.3267 471.952 27.0037 22.677 36.0914 -1188.92 GPRESSAVG: 759100 725.465 22.3933 21.6085 2.74916 472.665 25.6156 18.6112 26.9211 -1191.99 ENERGY: 759100 6446.7629 12404.1491 5039.2481 245.3201 -113556.4746 1329.7801 2.5749 0.0000 34978.2702 -53110.3694 306.4578 -88088.6396 -52925.2777 309.4411 -12401.6112 -58.1154 455385.5418 4.6191 2.0454 SMD 759200 -10.4562 -10.4693 1.70373 0 0 -272.2 PRESSURE: 759200 -11221.4 70.3423 777.006 70.3423 -12164.3 -107.265 787.396 -111.651 -13366.7 GPRESSURE: 759200 1141.64 118.371 429.45 108.588 160.828 -190.708 283.345 -74.6952 -1066.76 PRESSAVG: 759200 778.826 20.3519 127.675 20.3519 453.04 -24.2184 132.808 -23.5969 -1169.31 GPRESSAVG: 759200 774.303 13.9037 122.17 35.1155 446.108 -24.054 127.611 -27.3888 -1171.31 ENERGY: 759200 6361.4848 12303.3299 5016.8692 261.6381 -113475.7217 1192.7834 3.4111 0.0000 35317.5636 -53018.6415 309.4305 -88336.2051 -52835.3438 308.8007 -12250.8039 78.5699 455946.3637 20.8531 16.3660 SMD 759300 -10.1025 -10.6983 1.93137 0 0 -288.086 PRESSURE: 759300 -11173.8 -226.63 283.883 -226.63 -11343.2 142.573 291.154 129.387 -13603.2 GPRESSURE: 759300 1041.3 -67.5503 154.616 5.47663 810.898 77.1099 76.7887 76.5317 -1060.69 PRESSAVG: 759300 812.657 -20.573 80.7601 -20.573 368.107 21.8078 86.1537 15.1556 -1216.02 GPRESSAVG: 759300 810.181 -28.5753 74.3595 -29.665 376.308 14.065 88.8861 22.2835 -1208.5 ENERGY: 759300 6358.6273 12250.8103 4989.8273 252.2738 -113671.2962 1329.8094 2.8887 0.0000 35420.1892 -53066.8703 310.3297 -88487.0595 -52885.5416 309.6163 -12040.0739 263.8383 455289.6187 -11.7529 -7.3356 SMD 759400 -10.5732 -10.3617 2.50524 0 0 -328.027 PRESSURE: 759400 -11616.4 -85.3498 327.832 -85.3498 -11873.4 114.823 337.846 112.785 -13632.1 GPRESSURE: 759400 466.498 -94.9718 143.685 -98.5268 209.614 -89.7433 96.1627 -233.152 -1407.31 PRESSAVG: 759400 723.984 -6.85073 170.058 -6.85073 427.259 -140.584 176.186 -148.619 -1202.89 GPRESSAVG: 759400 726.172 -1.69556 185.381 0.330292 425.431 -131.662 178.586 -154.807 -1207.05 ENERGY: 759400 6397.4000 12269.7904 5042.0547 237.2129 -113626.9686 1215.6100 3.3209 0.0000 35328.5218 -53133.0578 309.5265 -88461.5796 -52948.1436 309.9060 -12373.9466 -243.7332 454934.2233 -17.2169 -18.4832 SMD 759500 -10.3761 -10.6933 2.09442 0 0 -299.553 PRESSURE: 759500 -11546.1 -59.4609 119.489 -59.4609 -12084.8 -26.1797 134.264 -26.682 -13413.7 GPRESSURE: 759500 651.126 -130.763 -183.56 -5.91742 85.9438 -144.577 102.318 -158.498 -1318.67 PRESSAVG: 759500 750.593 -42.3729 74.9048 -42.3729 444.264 35.1201 88.9207 33.6626 -1160.32 GPRESSAVG: 759500 752.107 -45.2769 70.1442 -42.0411 438.843 25.1937 90.6234 38.4447 -1161.24 ENERGY: 759500 6377.7535 12261.4781 5005.7709 248.6989 -113613.4231 1278.8788 3.9540 0.0000 35306.9123 -53129.9767 309.3372 -88436.8890 -52939.6200 309.2429 -12348.1897 -193.8676 455991.2684 11.5121 9.9026 SMD 759600 -10.6789 -10.423 2.20773 0 0 -307.495 PRESSURE: 759600 -11390.7 -436.527 464.398 -436.527 -11760.5 -191.815 466.571 -189.964 -13052.9 GPRESSURE: 759600 801.647 -394.308 310.078 -249.484 333.162 -148.716 206.369 -318.256 -1204.94 PRESSAVG: 759600 771.089 -48.5788 -6.72499 -48.5788 385.943 -20.5627 6.2126 -23.8685 -1220.99 GPRESSAVG: 759600 776.763 -42.2389 4.54909 -41.9372 397.202 -6.99409 12.2207 -21.7298 -1228.04 ENERGY: 759600 6440.1380 12306.4383 5030.9705 243.9519 -113731.8903 1583.9668 2.9076 0.0000 35022.9968 -53100.5203 306.8497 -88123.5171 -52914.2227 308.8331 -12068.0637 -23.3771 455433.9238 -21.3206 -18.0240 SMD 759700 -10.9011 -9.96002 2.61484 0 0 -335.85 PRESSURE: 759700 -11451.8 -83.194 433.812 -83.194 -12373.8 59.14 436.9 71.2956 -12895.2 GPRESSURE: 759700 839.482 -32.8795 245.949 117.226 -14.737 161.451 401.121 -37.7442 -823.692 PRESSAVG: 759700 761.127 -122.127 70.4788 -122.127 275.568 -24.1901 74.0031 -15.7014 -1036.99 GPRESSAVG: 759700 760.825 -119.626 71.8027 -125.786 268.99 -24.5153 63.0018 -16.3415 -1030.5 ENERGY: 759700 6416.2194 12141.4389 5069.6680 251.1421 -113448.7510 1312.2674 2.5192 0.0000 35140.1996 -53115.2965 307.8766 -88255.4961 -52939.3544 308.9636 -12240.2629 0.3509 456191.9572 -0.0999 -0.2285 SMD 759800 -10.3903 -10.5563 2.36263 0 0 -318.396 PRESSURE: 759800 -11128.4 76.7507 -37.4031 76.7507 -11759.4 -149.183 -36.9588 -141.764 -13543.2 GPRESSURE: 759800 1057.19 139.698 21.6642 -141.886 493.341 116.312 152.914 39.3189 -1275.51 PRESSAVG: 759800 688.106 -59.328 167.647 -59.328 407.368 23.4221 170.107 31.8844 -1066.68 GPRESSAVG: 759800 674.393 -62.93 152.314 -57.1679 411.39 21.2054 172.428 34.7648 -1065.25 ENERGY: 759800 6376.9181 12173.0343 5050.1733 241.2838 -113582.1346 1274.1485 2.3932 0.0000 35334.2991 -53129.8843 309.5772 -88464.1834 -52939.0242 308.7975 -12143.6577 91.6746 454751.6139 9.5997 6.8443 SMD 759900 -10.3075 -10.456 2.21103 0 0 -307.933 PRESSURE: 759900 -11712.7 293.538 -342.802 293.538 -11969.7 -226.514 -335.479 -211.886 -13233.5 GPRESSURE: 759900 515.696 176.44 -137.253 252.164 136.834 -97.4068 -178.811 7.6901 -1261.63 PRESSAVG: 759900 645.528 63.1276 32.33 63.1276 510.399 14.4436 39.279 21.7292 -1137.61 GPRESSAVG: 759900 647.719 58.8601 41.7792 55.5769 511.383 15.5736 45.9133 15.1499 -1141.12 ENERGY: 759900 6437.1061 12311.9260 5025.7813 253.7717 -113451.3206 1020.7353 2.2732 0.0000 35250.4865 -53149.2406 308.8428 -88399.7271 -52963.5651 309.4333 -12305.2911 -203.0331 455381.7903 6.1044 5.9930 SMDTITLE: TS CURRENT_POSITION FORCE SMD 760000 -10.3916 -10.8434 2.44237 0 0 -324.076 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 760000 -11450.8 163.23 236.884 163.23 -11824.2 54.9626 242.156 68.5301 -13315.9 GPRESSURE: 760000 823.112 -104.079 267.776 3.15279 470.057 151.56 122.824 28.5578 -1168.59 PRESSAVG: 760000 704.56 47.3966 -14.886 47.3966 456.414 47.4904 -8.57388 59.7744 -1208.45 GPRESSAVG: 760000 714.599 46.2315 -8.50112 43.7758 453.531 51.2856 -14.0953 60.3045 -1202.92 TIMING: 760000 CPU: 17664.8, 0.0232922/step Wall: 17664.8, 0.0232923/step, 33.9032 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760000 6427.2470 12310.6161 4990.4747 231.9261 -113781.7720 1434.6282 0.9527 0.0000 35144.0151 -53241.9119 307.9100 -88385.9271 -53054.6778 309.4246 -12196.9454 41.5257 454380.1341 -15.8242 -11.5952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 760000 WRITING COORDINATES TO DCD FILE AT STEP 760000 WRITING COORDINATES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART VELOCITIES SMD 760100 -10.4916 -10.533 1.918 0 0 -287.713 PRESSURE: 760100 -11154.2 148.67 263.401 148.67 -11724.8 84.2244 271.22 97.7648 -12493.8 GPRESSURE: 760100 888.33 -9.23658 143.778 57.0219 653.903 172.873 214.769 -19.1361 -631.569 PRESSAVG: 760100 657.323 32.6246 126.676 32.6246 472.004 78.9189 136.573 85.0776 -1109.01 GPRESSAVG: 760100 651.689 34.0179 112.921 35.4265 476.894 74.687 144.013 90.1313 -1115.79 ENERGY: 760100 6356.6689 12227.1603 5049.0188 239.9553 -113804.0812 1292.9641 1.8630 0.0000 35366.1288 -53270.3221 309.8560 -88636.4509 -53085.6904 309.2053 -11790.9473 303.5548 454241.4730 6.7709 4.2637 SMD 760200 -10.5697 -10.9394 1.92343 0 0 -288.16 PRESSURE: 760200 -11590.7 -76.4721 175.958 -76.4721 -12028.3 186.543 182.192 201.254 -13380.6 GPRESSURE: 760200 697.874 -75.6236 306.545 -71.3575 423.019 140.667 176.395 49.7975 -1198.06 PRESSAVG: 760200 618.666 52.4229 162.585 52.4229 431.685 121.035 170.946 135.152 -1075.45 GPRESSAVG: 760200 619.191 67.556 167.253 46.1733 428.525 118.347 160.75 128.972 -1068.68 ENERGY: 760200 6452.9609 12291.0431 5100.8626 236.4333 -113819.2184 1432.5547 2.2221 0.0000 34972.7044 -53330.4372 306.4091 -88303.1416 -53149.1010 309.1608 -12333.2148 -25.7220 453827.2594 -8.3653 -6.9876 LDB: ============= START OF LOAD BALANCING ============== 17713.9 LDB: ============== END OF LOAD BALANCING =============== 17713.9 SMD 760300 -10.3829 -10.7049 2.09247 0 0 -299.973 PRESSURE: 760300 -11219.8 -19.2148 -389.56 -19.2148 -11539.7 112.743 -381.381 129.694 -13451.9 GPRESSURE: 760300 835.838 -24.4513 -192.465 -25.8496 861.044 29.7705 -98.3892 -69.7487 -1274.71 PRESSAVG: 760300 715.403 -91.7196 -3.6632 -91.7196 475.522 -17.9924 6.33573 -6.84108 -1166.99 GPRESSAVG: 760300 718.915 -103.624 -0.355395 -80.8153 481.789 -24.8828 10.1541 -4.03304 -1164.94 ENERGY: 760300 6362.6194 12236.0195 5064.3964 244.4846 -113593.9856 1211.5766 1.9537 0.0000 35163.1755 -53309.7599 308.0779 -88472.9354 -53126.6320 309.2919 -12070.4644 140.7229 453301.0784 7.9788 11.9204 LDB: ============= START OF LOAD BALANCING ============== 17716.2 LDB: TIME 17716.2 LOAD: AVG 1.54214 MAX 1.59816 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25932 LDB: TIME 17716.2 LOAD: AVG 1.54214 MAX 1.59816 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25932 LDB: ============== END OF LOAD BALANCING =============== 17716.2 SMD 760400 -10.9433 -10.7124 1.52746 0 0 -260.787 PRESSURE: 760400 -11535.9 124.952 65.7831 124.952 -12626.9 -181.875 74.2028 -153.095 -13754.7 GPRESSURE: 760400 601.838 145.7 101.211 140.718 -139.513 -35.2143 112.429 -109.477 -1411.46 PRESSAVG: 760400 655.627 -56.8702 -54.8452 -56.8702 373.011 -85.8343 -46.1168 -61.0219 -1128.04 GPRESSAVG: 760400 655.108 -61.1712 -54.5082 -55.7778 365.998 -79.6915 -42.9109 -54.2518 -1122.37 ENERGY: 760400 6406.0094 12154.4004 5009.6455 250.7288 -113361.9460 1057.4997 3.6445 0.0000 35167.4893 -53312.5284 308.1157 -88480.0177 -53128.3301 308.3025 -12639.1712 -316.3768 454998.0216 -33.1337 -33.7542 SMD 760500 -10.8555 -10.2418 2.1272 0 0 -302.526 PRESSURE: 760500 -11788.7 -25.2832 -191.228 -25.2832 -12354.4 -89.3329 -186.414 -68.3257 -13062.9 GPRESSURE: 760500 427.856 105.882 -75.3761 92.838 400.892 -126.676 -57.0608 -69.0873 -876.236 PRESSAVG: 760500 658.396 -75.5769 -46.8031 -75.5769 423.746 52.6243 -38.9107 76.9073 -1146.95 GPRESSAVG: 760500 653.609 -72.3191 -47.0377 -77.0815 422.008 62.3476 -36.4041 59.9774 -1155.43 ENERGY: 760500 6368.9550 12232.2466 5032.7497 271.4303 -113432.7307 1117.6238 1.8797 0.0000 35124.1809 -53283.6647 307.7362 -88407.8456 -53102.4582 308.1231 -12402.0232 -15.8297 454793.7944 -21.6035 -26.6059 SMD 760600 -10.5787 -10.3581 1.89312 0 0 -286.332 PRESSURE: 760600 -11107.3 130.567 -173.978 130.567 -11972 0.0105776 -161.94 12.7473 -13198.2 GPRESSURE: 760600 921.765 176.899 36.1506 66.4736 433.814 99.0414 57.3117 -199.039 -1048.17 PRESSAVG: 760600 758.055 -89.5079 -90.6077 -89.5079 453.512 -2.08153 -80.4685 15.2806 -1170.45 GPRESSAVG: 760600 753.013 -75.8296 -88.5616 -84.2553 457.834 -6.60737 -88.3451 26.1618 -1173.52 ENERGY: 760600 6497.0479 12223.5057 4988.6412 235.2428 -113616.9701 1274.9501 2.4010 0.0000 35084.6003 -53310.5811 307.3894 -88395.1814 -53128.1396 308.0426 -12092.4918 102.4694 454345.3379 13.7058 12.4426 SMD 760700 -10.2999 -10.9566 1.79558 0 0 -279.624 PRESSURE: 760700 -11067.5 -7.93751 -517.787 -7.93751 -11486.3 -205.405 -513.528 -192.423 -12973.5 GPRESSURE: 760700 795.551 -109.246 -101.443 110.007 784.011 -39.6659 -204.979 -188.441 -949.715 PRESSAVG: 760700 683.724 -47.3955 -150.6 -47.3955 324.582 41.9225 -140.669 53.3968 -1082.3 GPRESSAVG: 760700 693.506 -67.3564 -158.702 -40.1306 317.247 40.7071 -124.014 45.9272 -1083.47 ENERGY: 760700 6369.7276 12119.5368 5000.6514 232.4965 -113537.9653 1191.5148 1.8284 0.0000 35349.6624 -53272.5474 309.7118 -88622.2098 -53087.9453 308.2195 -11842.4287 209.9486 454799.5526 -24.6646 -24.2379 SMD 760800 -10.6954 -10.6463 1.63805 0 0 -268.748 PRESSURE: 760800 -10931.9 112.694 -276.69 112.694 -12085.6 135.602 -270.215 147.106 -13923.3 GPRESSURE: 760800 974.186 116.006 -228.365 -1.8508 483.392 79.7011 -52.9611 94.6574 -1394.83 PRESSAVG: 760800 712.545 -39.5519 -80.6821 -39.5519 391.686 16.9012 -79.9249 32.2823 -1121.65 GPRESSAVG: 760800 713.821 -31.1031 -85.8095 -56.8112 398.643 16.3744 -89.5954 46.6722 -1116.24 ENERGY: 760800 6414.3430 12210.3556 5051.9880 231.9176 -113667.7407 1251.1020 1.6503 0.0000 35201.8896 -53304.4947 308.4171 -88506.3843 -53121.5015 309.3222 -12313.5949 20.9146 454307.8689 -5.8053 -1.2587 SMD 760900 -10.2085 -10.5994 2.04284 0 0 -296.942 PRESSURE: 760900 -11751.2 104.373 7.12148 104.373 -11971.6 404.352 6.31295 411.958 -13814.6 GPRESSURE: 760900 550.22 182.798 129.898 206.355 481.286 311.157 82.0164 81.1974 -1429.31 PRESSAVG: 760900 712.552 -61.0417 -2.19599 -61.0417 464.514 56.1253 0.572682 67.1426 -1109.73 GPRESSAVG: 760900 716.774 -51.6393 9.43062 -54.4352 463.087 54.0858 -5.68255 49.0862 -1113.25 ENERGY: 760900 6424.6857 12255.6580 5011.0183 248.8704 -113620.3588 1211.1124 0.6831 0.0000 35059.9312 -53408.3995 307.1733 -88468.3308 -53224.1784 308.6998 -12512.5012 -132.6029 454305.8400 22.4460 22.2044 SMD 761000 -10.0317 -10.6974 2.11788 0 0 -302.225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 761000 -11982 50.4595 -362.639 50.4595 -11915.4 213.869 -357.442 221.072 -13363.3 GPRESSURE: 761000 620.061 167.379 -171.919 115.923 625.237 248.343 -244.984 222.558 -1104 PRESSAVG: 761000 761.694 2.44468 22.4003 2.44468 477.906 157.069 26.6675 163.051 -1106.85 GPRESSAVG: 761000 754.728 -6.27984 10.8537 -2.38795 475.089 158.834 25.8716 165.626 -1107.94 TIMING: 761000 CPU: 17688.1, 0.0233401/step Wall: 17688.1, 0.0233401/step, 33.9663 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 761000 6430.0396 12189.4983 4980.7940 234.1066 -113513.7514 1215.4941 1.0943 0.0000 35028.7210 -53434.0035 306.8999 -88462.7245 -53250.5051 308.2967 -12420.2412 47.1001 454444.8502 44.2500 40.6249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 761000 WRITING COORDINATES TO DCD FILE AT STEP 761000 WRITING COORDINATES TO RESTART FILE AT STEP 761000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 761000 FINISHED WRITING RESTART VELOCITIES SMD 761100 -10.8252 -10.8891 1.96344 0 0 -291.564 PRESSURE: 761100 -11828 -81.9921 -373.656 -81.9921 -11542.3 377.736 -375.923 385.026 -13073 GPRESSURE: 761100 696.409 -107.612 -154.116 29.7065 622.864 398.837 -69.7746 240.56 -776.523 PRESSAVG: 761100 660.522 -77.6632 -172.551 -77.6632 519.108 68.5348 -171.149 77.88 -1231.94 GPRESSAVG: 761100 669.346 -78.9747 -161.497 -78.116 511.919 72.6714 -172.737 84.851 -1230.53 ENERGY: 761100 6390.8998 12113.9042 5013.3386 244.9686 -113439.0986 901.4829 1.2616 0.0000 35288.9424 -53484.3006 309.1798 -88773.2430 -53294.9050 307.7282 -12147.7556 180.9169 454453.3947 -17.4374 -16.4214 SMD 761200 -10.0908 -10.5779 1.85946 0 0 -284.41 PRESSURE: 761200 -12462.7 -153.867 74.6008 -153.867 -12231.7 428.713 76.5964 433.429 -13537.2 GPRESSURE: 761200 -18.9801 -33.8064 72.6218 -74.4761 -89.4262 262.238 138.752 96.4291 -1342.91 PRESSAVG: 761200 592.925 -153.938 -23.5266 -153.938 415.459 193.939 -26.5831 200.674 -1084.15 GPRESSAVG: 761200 584.79 -150.852 -40.9989 -145.289 417.123 189.947 -7.29526 197.546 -1083.59 ENERGY: 761200 6446.8374 12186.5598 5024.9196 244.4976 -113581.1132 1044.9442 1.4202 0.0000 35166.4690 -53465.4654 308.1067 -88631.9344 -53280.3715 307.8642 -12743.8370 -483.7727 454574.5894 -25.2566 -27.2273 SMD 761300 -10.2062 -10.8072 2.02156 0 0 -295.741 PRESSURE: 761300 -11801 -266.497 -66.2891 -266.497 -11783.1 313.947 -59.196 315.262 -12860.1 GPRESSURE: 761300 327.953 -197.62 -25.8903 -160.758 648.064 248.606 -28.8618 -43.7002 -963.133 PRESSAVG: 761300 610.354 -56.8335 -30.3954 -56.8335 529.779 126.927 -25.451 129.808 -1092.64 GPRESSAVG: 761300 606.143 -63.5787 -18.7782 -57.1061 539.049 116.052 -44.809 118.363 -1097.75 ENERGY: 761300 6342.6685 12228.4485 5090.4887 248.7375 -113418.5736 1139.9563 1.6932 0.0000 34988.9436 -53377.6374 306.5514 -88366.5810 -53192.6906 307.8497 -12148.0826 4.2946 455610.7317 15.8297 15.8124 SMD 761400 -9.93702 -10.6173 1.94012 0 0 -290.153 PRESSURE: 761400 -11344 -118.073 -107.511 -118.073 -11942.1 317.734 -102.287 313.042 -13445.8 GPRESSURE: 761400 609.422 -76.5704 -22.3119 -82.4469 323.753 251.004 26.9319 214.345 -1241.51 PRESSAVG: 761400 606.673 -43.449 -24.3565 -43.449 456.066 116.985 -19.6773 115.286 -1106.94 GPRESSAVG: 761400 609.51 -42.185 -24.461 -45.1331 455.734 123.518 -8.72034 127.362 -1107.54 ENERGY: 761400 6357.5650 12122.9769 4928.2366 250.1663 -113668.6975 1313.6023 1.9073 0.0000 35336.6524 -53357.5907 309.5978 -88694.2431 -53163.1943 308.0478 -12243.9663 -102.7787 455239.9766 -14.7320 -14.0974 SMD 761500 -10.3076 -10.8886 1.863 0 0 -284.864 PRESSURE: 761500 -10884.7 -55.4555 -316.377 -55.4555 -12286.7 60.4883 -327.196 67.7727 -13128.3 GPRESSURE: 761500 1072.46 10.8601 -128.583 212.36 460.611 -35.4345 -174.739 96.8056 -882.004 PRESSAVG: 761500 735.688 20.763 -133.94 20.763 393.435 111.236 -135.98 112.921 -1100.96 GPRESSAVG: 761500 734.965 19.5057 -116.291 21.7756 401.564 119.81 -146.045 119.416 -1097.37 ENERGY: 761500 6502.0342 12021.2092 5039.8987 231.7637 -113401.4093 1389.3099 1.4514 0.0000 34956.8760 -53258.8661 306.2704 -88215.7421 -53070.3298 308.0781 -12099.8598 217.0222 455020.2494 9.3866 13.0543 SMD 761600 -10.1678 -10.8535 1.87378 0 0 -285.682 PRESSURE: 761600 -11236 140.777 168.942 140.777 -12046.3 101.898 162.38 118.367 -13246.5 GPRESSURE: 761600 893.526 201.389 105.746 281.097 537.245 66.3296 160.075 -133.489 -1004.62 PRESSAVG: 761600 704.42 75.9186 -0.0977651 75.9186 491.841 18.9628 -10.12 28.7602 -1135.89 GPRESSAVG: 761600 718.366 70.3315 -17.108 67.4307 483.738 11.7994 -1.91551 28.2672 -1130.39 ENERGY: 761600 6371.5787 12181.9471 5008.6153 244.4552 -113616.4161 1211.9566 1.4721 0.0000 35368.0549 -53228.3363 309.8729 -88596.3912 -53040.5893 308.3910 -12176.2831 142.0514 454586.2001 20.1240 23.9046 SMD 761700 -10.2239 -10.8639 1.62913 0 0 -268.754 PRESSURE: 761700 -11859.9 -205.175 -96.5399 -205.175 -12744.7 -27.096 -98.654 -5.68583 -13366.4 GPRESSURE: 761700 173.751 28.0282 -51.9113 6.05718 -53.8465 10.1063 -168.727 205.396 -1333.67 PRESSAVG: 761700 753.138 47.0025 41.6169 47.0025 420.789 129.111 38.6946 148.702 -1247.27 GPRESSAVG: 761700 743.047 57.0491 40.6918 47.3262 418.468 136.639 38.4321 139.275 -1246.28 ENERGY: 761700 6398.2896 12289.3756 5021.0445 242.0635 -113351.0667 986.1763 2.0878 0.0000 35220.6455 -53191.3839 308.5814 -88412.0294 -53005.4354 308.9138 -12657.0010 -404.5886 456281.5073 -24.4478 -28.2543 SMD 761800 -10.1216 -10.9137 2.13162 0 0 -303.736 PRESSURE: 761800 -11590.2 -39.9466 125.985 -39.9466 -11463.2 179.351 135.208 190.331 -13365.3 GPRESSURE: 761800 807.941 -128.901 123.409 -124.561 824.778 80.5542 273.554 215.163 -1165.37 PRESSAVG: 761800 657.963 50.1214 58.1381 50.1214 474.981 22.0539 58.3967 42.0455 -1105.6 GPRESSAVG: 761800 659.927 42.1451 57.2461 58.3634 465.491 26.9802 57.5256 45.6997 -1103.3 ENERGY: 761800 6385.9099 12218.4065 5026.4099 241.7448 -113573.2465 1490.3073 2.4121 0.0000 34980.9308 -53227.1252 306.4812 -88208.0560 -53042.2277 308.5896 -12139.5633 155.7845 455396.8173 9.1155 7.3738 SMD 761900 -10.3658 -10.7612 2.06021 0 0 -298.844 PRESSURE: 761900 -11163.3 89.0436 -102.387 89.0436 -11734.3 247.451 -101.925 262.713 -12636 GPRESSURE: 761900 1049.03 -94.2836 -191.401 -76.5568 748.76 181.937 -208.558 304.202 -506.274 PRESSAVG: 761900 679.739 7.89848 30.2641 7.89848 411.573 123.33 32.9985 139.433 -1068.51 GPRESSAVG: 761900 681.828 12.7152 31.4809 -1.6572 418.614 121.939 34.008 137.06 -1074.85 ENERGY: 761900 6354.9766 12477.0662 5039.8826 255.3814 -113839.6399 1433.3736 2.2220 0.0000 35117.1276 -53159.6100 307.6744 -88276.7375 -52975.7579 308.9588 -11844.5447 430.5068 454227.6799 7.6003 8.5303 SMD 762000 -10.4025 -10.6611 2.12792 0 0 -303.618 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 762000 -11749 23.0161 -26.3172 23.0161 -12529.2 37.4904 -20.4095 47.859 -13628.2 GPRESSURE: 762000 623.367 -44.8298 -124.166 -76.3724 -76.6709 -111.304 -125.914 -121.129 -1433.24 PRESSAVG: 762000 589.267 -16.9482 103.687 -16.9482 403.787 -19.3161 107.595 -7.27841 -1056.49 GPRESSAVG: 762000 584.951 -16.3359 103.97 -14.8994 413.422 -25.3214 102.638 3.99692 -1068.59 TIMING: 762000 CPU: 17711.4, 0.023242/step Wall: 17711.4, 0.023242/step, 33.8171 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 762000 6500.0334 12262.1650 5034.6624 253.6745 -113423.5139 981.0682 1.0350 0.0000 35152.3210 -53238.5545 307.9828 -88390.8755 -53047.6486 308.2049 -12635.4435 -295.5134 455503.9367 -21.1458 -23.4044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 762000 WRITING COORDINATES TO DCD FILE AT STEP 762000 WRITING COORDINATES TO RESTART FILE AT STEP 762000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 762000 FINISHED WRITING RESTART VELOCITIES SMD 762100 -10.2114 -10.8275 1.95789 0 0 -291.873 PRESSURE: 762100 -12189.1 -232.773 317.611 -232.773 -12361.4 -255.659 320.482 -243.362 -13950.3 GPRESSURE: 762100 159.406 -178.357 140.725 -173.372 -85.2326 -141.253 193.611 -354.16 -1721.79 PRESSAVG: 762100 634.864 19.2762 27.2478 19.2762 504.005 101.533 27.7482 112.003 -1123.51 GPRESSAVG: 762100 632.672 23.3648 26.6567 14.6173 489.296 96.2595 36.4807 103.127 -1112.27 ENERGY: 762100 6475.8062 12184.2832 5066.4027 243.7804 -113520.5093 1159.9587 1.6947 0.0000 35150.9622 -53237.6212 307.9709 -88388.5833 -53054.3396 308.7368 -12833.6029 -549.2056 455547.7335 5.1207 3.2323 SMD 762200 -10.5066 -10.699 2.33573 0 0 -318.195 PRESSURE: 762200 -11354.3 -65.2461 105.251 -65.2461 -11266.9 -145.047 104.661 -125.166 -13172.7 GPRESSURE: 762200 1005.9 -163.544 46.2991 123.993 960.76 -62.5643 -62.5869 -0.664349 -957.236 PRESSAVG: 762200 637.156 -80.361 19.3304 -80.361 461.781 -15.695 20.7615 -0.0733577 -1045.18 GPRESSAVG: 762200 637.363 -86.9374 24.5035 -76.8521 471.667 -13.518 23.0556 2.30906 -1050.01 ENERGY: 762200 6401.8291 12325.8882 4998.8590 220.8211 -113899.3740 1443.5942 1.8425 0.0000 35160.3360 -53346.2038 308.0530 -88506.5398 -53157.4836 308.8269 -11931.3170 336.4762 454501.4795 17.9199 19.6723 SMD 762300 -10.3076 -10.5721 2.01457 0 0 -295.95 PRESSURE: 762300 -11365.8 -90.1508 126.516 -90.1508 -11491.7 -333.603 125.397 -308.407 -12924.1 GPRESSURE: 762300 703.946 35.4341 156.414 -20.0687 984.748 -179.971 72.5964 116.419 -740.838 PRESSAVG: 762300 574.653 34.464 103.688 34.464 440.355 -83.4716 106.303 -57.5692 -1127.17 GPRESSAVG: 762300 580.663 43.7639 98.8113 50.4489 442.979 -80.2592 91.6547 -47.2441 -1121.37 ENERGY: 762300 6388.6200 12249.7713 5035.8582 255.2928 -113582.9397 1236.5786 2.2296 0.0000 35090.5474 -53324.0419 307.4416 -88414.5892 -53129.6161 308.7890 -11927.1934 315.9520 454410.1691 -37.3870 -32.5747 SMD 762400 -10.0276 -10.6328 1.97164 0 0 -293.037 PRESSURE: 762400 -11462.3 -77.6324 344.558 -77.6324 -12325.9 -233.215 351.718 -212.521 -14191.5 GPRESSURE: 762400 538.325 -188.89 226.892 -165.992 180.685 -122.662 255.261 22.7395 -1594.86 PRESSAVG: 762400 652.979 69.5255 86.7776 69.5255 518.413 -46.6111 89.4503 -24.1523 -1205.5 GPRESSAVG: 762400 650.825 62.0935 87.0655 60.043 507.919 -35.6659 97.9181 -32.11 -1199.99 ENERGY: 762400 6420.5017 12188.1818 5013.9844 244.3478 -113680.0545 1206.4153 2.6950 0.0000 35275.3784 -53328.5501 309.0609 -88603.9284 -53139.5363 308.6311 -12659.8881 -291.9505 454250.7265 -11.3710 -13.7494 SMD 762500 -10.1361 -10.7217 2.29611 0 0 -315.651 PRESSURE: 762500 -11817.5 175.609 432.933 175.609 -11643.3 -186.184 439.386 -179.032 -13201.5 GPRESSURE: 762500 496.599 119.657 232.25 131.29 685.669 -148.97 416.164 -221.402 -1005.03 PRESSAVG: 762500 553.57 -34.4514 120.144 -34.4514 481.774 -243.394 129.947 -231.562 -1038.7 GPRESSAVG: 762500 549.703 -37.6092 114.043 -38.1053 486.817 -252.498 133.452 -236.516 -1045.57 ENERGY: 762500 6534.2480 12185.5829 5012.4505 268.6348 -113522.3359 1109.3547 1.3009 0.0000 35054.7162 -53356.0479 307.1276 -88410.7641 -53175.0759 308.0449 -12220.7686 59.0780 454932.2053 -1.1178 -3.0159 SMD 762600 -10.3697 -10.5181 1.86684 0 0 -285.895 PRESSURE: 762600 -11245.6 -218.542 -126.084 -218.542 -11720.4 -64.9975 -122.892 -61.2099 -13676 GPRESSURE: 762600 946.531 -174.904 -35.009 -122.811 713.049 75.5073 53.7653 90.9547 -1241.48 PRESSAVG: 762600 661.997 62.2961 160.319 62.2961 468.179 -127.702 165.102 -124.192 -1172.1 GPRESSAVG: 762600 665.283 73.7498 165.275 64.8466 474.975 -123.717 153.712 -123.002 -1173.73 ENERGY: 762600 6518.7440 12055.8637 5005.1576 250.4032 -113371.7470 1213.5410 0.9328 0.0000 35098.7446 -53228.3600 307.5134 -88327.1046 -53042.2561 307.8809 -12213.9721 139.3678 455793.9502 -13.9737 -11.1569 SMD 762700 -10.1886 -10.8988 2.17337 0 0 -307.262 PRESSURE: 762700 -11437.9 313.923 99.6099 313.923 -12582.9 128.948 107.531 141.68 -14305.9 GPRESSURE: 762700 439.07 181.49 188.202 75.1192 -344.74 63.9149 310.241 139.435 -1923.93 PRESSAVG: 762700 712.93 -4.02772 21.1956 -4.02772 478.05 -62.6702 23.6181 -52.6596 -1192.79 GPRESSAVG: 762700 704.23 -4.6852 28.9985 -5.13728 467.832 -66.5767 27.4665 -45.1982 -1193.84 ENERGY: 762700 6487.0080 12332.4022 4986.1443 256.9797 -113316.4405 973.9854 2.6208 0.0000 35076.1972 -53201.1031 307.3158 -88277.3002 -53016.9680 308.5223 -12775.5394 -609.8680 455768.1690 -0.6044 -7.2592 SMD 762800 -9.88194 -10.5392 1.85651 0 0 -285.316 PRESSURE: 762800 -11345.6 173.512 271.648 173.512 -12537.9 -443.983 287.22 -425.732 -13550.3 GPRESSURE: 762800 772.621 154.349 258.295 105.672 93.1256 -163.93 276.976 -185.424 -1502.34 PRESSAVG: 762800 743.601 38.3397 118.273 38.3397 419.748 -64.6709 127.616 -46.9565 -1115.56 GPRESSAVG: 762800 750.399 30.64 105.739 44.0838 418.222 -71.8312 129.345 -52.8802 -1120.74 ENERGY: 762800 6413.6475 12212.8708 4971.1027 259.9434 -113379.8964 1153.9640 4.6359 0.0000 35170.0822 -53193.6499 308.1384 -88363.7321 -53006.6409 308.5117 -12477.9502 -212.1967 455937.7519 15.9298 15.9613 SMD 762900 -10.4101 -10.53 1.7628 0 0 -278.875 PRESSURE: 762900 -11429.4 -127.412 -355.499 -127.412 -12045.9 -409.857 -340.187 -389.326 -13265.9 GPRESSURE: 762900 591.453 -76.565 41.1996 -99.536 397.056 -278.745 -135.564 -86.1925 -1297.73 PRESSAVG: 762900 676.091 56.0496 110.048 56.0496 422.821 -30.7567 126.439 -10.6056 -1162.2 GPRESSAVG: 762900 677.327 61.0049 118.923 50.8077 432.197 -21.5478 133.274 -8.19076 -1162.03 ENERGY: 762900 6479.8952 12088.5378 5076.5852 263.3901 -113532.0678 1183.0704 4.4403 0.0000 35229.1832 -53206.9657 308.6562 -88436.1489 -53022.1552 307.9062 -12247.0612 -103.0747 454948.8739 -21.0975 -17.5015 SMD 763000 -10.5208 -10.3416 1.4734 0 0 -258.837 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 763000 -11133.3 -105.714 314.488 -105.714 -11889.4 -78.4484 328.458 -64.8224 -12666.8 GPRESSURE: 763000 947.069 144.952 239.366 -59.4899 641.536 27.372 336.149 352.499 -830.115 PRESSAVG: 763000 642.446 -16.238 27.9192 -16.238 560.658 -18.8217 42.6033 -2.21402 -1185.23 GPRESSAVG: 763000 643.636 -8.64586 17.1009 -15.0262 545.508 -22.019 40.387 -2.40363 -1171.89 TIMING: 763000 CPU: 17734.5, 0.0231901/step Wall: 17734.5, 0.0231901/step, 33.7352 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 763000 6528.1057 12161.4704 4946.4368 251.8998 -113639.6735 1415.6019 3.6689 0.0000 35129.6830 -53202.8072 307.7844 -88332.4902 -53017.3057 309.0669 -11896.5195 252.8300 454277.2239 5.9565 5.7499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 763000 WRITING COORDINATES TO DCD FILE AT STEP 763000 WRITING COORDINATES TO RESTART FILE AT STEP 763000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 763000 FINISHED WRITING RESTART VELOCITIES SMD 763100 -10.4721 -10.5204 1.91775 0 0 -289.779 PRESSURE: 763100 -12114.8 -88.4804 477.139 -88.4804 -11580.9 -268.276 491.973 -263.741 -13151.8 GPRESSURE: 763100 175.995 139.063 344.301 40.5158 707.674 -115.684 413.031 98.4257 -1120.39 PRESSAVG: 763100 636.54 -8.72877 150.255 -8.72877 544.393 -50.1633 162.273 -38.6926 -1158.63 GPRESSAVG: 763100 630.175 -14.7207 154.505 -13.1475 554.186 -55.3062 157.174 -38.0352 -1162.86 ENERGY: 763100 6482.6556 12224.8774 5025.8699 241.5317 -113320.2871 1107.0534 2.8186 0.0000 35036.8483 -53198.6322 306.9711 -88235.4805 -53017.8348 308.6608 -12282.5046 -78.9074 455086.4494 7.4347 7.1662 SMD 763200 -10.291 -10.2784 1.90517 0 0 -288.975 PRESSURE: 763200 -11675.9 160.692 -176.622 160.692 -11587.9 -562.238 -158.739 -559.603 -13650.8 GPRESSURE: 763200 362.856 125.094 -13.5212 229.845 540.507 -578.094 -114.022 -213.423 -1689.74 PRESSAVG: 763200 566.576 18.2948 66.2135 18.2948 543.901 -0.845551 83.3202 1.45483 -1068.11 GPRESSAVG: 763200 576.567 15.7201 62.2099 18.8868 540.837 5.01102 88.9595 -1.03329 -1068.48 ENERGY: 763200 6391.2901 12190.5036 5016.0978 250.7039 -113559.3162 1103.9636 3.7189 0.0000 35383.6959 -53219.3424 310.0099 -88603.0383 -53034.5295 309.3352 -12304.8503 -262.1261 454537.6679 14.1235 16.3073 SMD 763300 -10.1506 -10.098 1.87578 0 0 -287.003 PRESSURE: 763300 -11607.7 54.7049 -247.94 54.7049 -11764 175.352 -233.627 179.095 -13529.7 GPRESSURE: 763300 685.021 -63.527 15.2374 33.122 694.458 68.7953 136.733 117.373 -1203.47 PRESSAVG: 763300 557.699 -31.8852 -28.345 -31.8852 656.979 44.9656 -9.44367 46.3302 -1263.66 GPRESSAVG: 763300 555.416 -34.9134 -19.1409 -32.4597 653.426 36.1526 -13.2375 53.2178 -1259.87 ENERGY: 763300 6427.5103 12091.2157 5025.9752 246.2221 -113429.9936 1155.7230 3.9833 0.0000 35346.0680 -53133.2959 309.6803 -88479.3640 -52946.4085 308.9830 -12300.4444 58.6684 454436.1679 -16.3263 -17.0102 SMD 763400 -10.5376 -10.5027 1.67084 0 0 -272.833 PRESSURE: 763400 -11598.5 133.444 -17.4981 133.444 -11665.7 128.692 -14.295 124.339 -13446.6 GPRESSURE: 763400 804.068 68.5632 -110.077 -55.9613 814.253 72.7371 127.174 94.6562 -1042.95 PRESSAVG: 763400 625.278 22.4957 -15.7508 22.4957 665.797 29.8681 -8.52249 28.8923 -1290.26 GPRESSAVG: 763400 612.484 23.9015 -20.933 28.4974 672.514 38.5316 -8.09771 19.9597 -1292.93 ENERGY: 763400 6453.8227 12265.6187 4998.7680 241.3106 -113429.3932 1177.9033 1.7252 0.0000 35130.5275 -53159.7173 307.7918 -88290.2448 -52974.3359 308.2516 -12236.9154 191.7897 454473.8200 0.2733 -2.6432 SMD 763500 -10.216 -10.2377 1.98491 0 0 -294.724 PRESSURE: 763500 -11638.1 96.8296 205.915 96.8296 -12187.8 324.795 202.988 332.939 -13889.6 GPRESSURE: 763500 341.288 130.485 99.0966 268.114 104.731 305.743 142.401 397.825 -1643.99 PRESSAVG: 763500 680.938 32.4576 61.2123 32.4576 549.689 164.289 57.3633 164.421 -1195.67 GPRESSAVG: 763500 688.365 30.2424 64.5211 33.6995 554.354 166.905 64.9937 161.006 -1208.7 ENERGY: 763500 6461.2937 12353.1392 5013.5627 249.8972 -113341.7416 896.1766 1.8929 0.0000 35262.9229 -53102.8564 308.9518 -88365.7793 -52922.9873 308.9697 -12571.8433 -399.3228 454836.0710 11.6516 11.3389 SMD 763600 -10.0528 -10.6506 1.93708 0 0 -291.47 PRESSURE: 763600 -11795.2 164.966 374.125 164.966 -12171.8 115.402 370.956 125.714 -13175.2 GPRESSURE: 763600 403.332 50.549 339.056 248.594 226.355 -19.3119 315.126 -291.877 -961.288 PRESSAVG: 763600 619.432 -41.8506 17.2558 -41.8506 587.527 -8.81355 14.1789 -0.322148 -1213.58 GPRESSAVG: 763600 627.093 -42.938 18.8678 -38.0755 578.846 -18.0013 11.3093 8.15932 -1204.17 ENERGY: 763600 6480.9146 12279.1613 5060.1188 265.1837 -113474.9255 1152.6702 1.8906 0.0000 35127.9743 -53107.0119 307.7695 -88234.9862 -52921.3382 308.9438 -12380.7282 -110.5336 455568.1930 -2.2062 0.5898 SMD 763700 -9.90761 -10.556 2.11023 0 0 -303.57 PRESSURE: 763700 -11297.3 40.8211 -100.597 40.8211 -12056.6 -134.728 -102.661 -126.371 -12871.1 GPRESSURE: 763700 663.817 134.047 -171.682 87.4393 339.837 133.329 -36.973 -126.615 -1085 PRESSAVG: 763700 648.174 -40.1312 93.0912 -40.1312 516.8 87.778 89.5225 96.7605 -1251.19 GPRESSAVG: 763700 640.502 -23.6156 92.8453 -63.4956 527.315 91.6287 87.9605 101.425 -1250.45 ENERGY: 763700 6376.8539 12176.8040 5055.0888 257.9003 -113362.5934 1176.8842 2.7602 0.0000 35281.9098 -53034.3923 309.1182 -88316.3021 -52849.4811 309.5003 -12074.9819 -27.1145 455412.6933 -28.7397 -27.5439 SMD 763800 -10.0085 -10.5694 1.62164 0 0 -269.692 PRESSURE: 763800 -11042.4 -275.822 179.866 -275.822 -11904.1 -91.5033 189.325 -88.2104 -13066.7 GPRESSURE: 763800 820.644 -154.561 107.96 -239.254 470.64 26.2463 235.155 -57.3424 -1229.52 PRESSAVG: 763800 629.141 58.436 62.381 58.436 528.551 20.5624 64.0445 26.6316 -1138.92 GPRESSAVG: 763800 623.304 40.8566 48.5632 70.8493 534.117 20.2189 74.9085 25.7268 -1147.37 ENERGY: 763800 6410.9226 12262.3477 5062.5445 258.5328 -113843.2436 1402.8283 2.8922 0.0000 35419.0908 -53024.0847 310.3200 -88443.1755 -52834.0829 309.9193 -12004.4261 20.5874 455091.2683 6.2567 3.3521 SMD 763900 -9.89173 -10.5823 1.84201 0 0 -285.073 PRESSURE: 763900 -11849.1 -15.8631 56.5853 -15.8631 -11501.5 150.817 64.0563 145.443 -13309.2 GPRESSURE: 763900 445.471 -148.638 71.9982 -139.879 606.068 159.703 33.9074 -89.1761 -958.524 PRESSAVG: 763900 635.197 -29.8224 -26.9978 -29.8224 670.939 -46.8995 -13.1668 -47.9773 -1237.37 GPRESSAVG: 763900 638.215 -36.2114 -9.93278 -23.2422 659.2 -44.3569 -22.8795 -49.6451 -1230.85 ENERGY: 763900 6426.8439 12272.1442 5035.6410 243.8317 -113449.7563 1247.1648 2.7220 0.0000 35247.4935 -52973.9152 308.8166 -88221.4087 -52792.5122 309.5994 -12219.9391 31.0053 455836.4689 22.9228 22.1877 SMD 764000 -9.99577 -10.6167 1.98356 0 0 -294.978 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 764000 -11120.5 359.966 414.914 359.966 -11031.6 93.2852 415.654 82.8628 -13741.1 GPRESSURE: 764000 828.338 200.883 429.303 57.7783 1033.97 175.598 392.894 -39.593 -1091.77 PRESSAVG: 764000 644.763 -44.0976 36.9645 -44.0976 560.981 56.2962 43.4901 48.2942 -1201.83 GPRESSAVG: 764000 654.101 -33.7332 35.8417 -52.7357 553.196 50.2767 39.8958 40.492 -1191.39 TIMING: 764000 CPU: 17757.8, 0.0232382/step Wall: 17757.8, 0.0232382/step, 33.7987 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 764000 6426.0564 12250.0496 5042.9108 265.0887 -113568.6947 1377.9840 1.9593 0.0000 35192.9642 -53011.6816 308.3389 -88204.6459 -52822.7709 308.6671 -11964.4180 256.8445 455848.3719 1.3036 5.3036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 764000 WRITING COORDINATES TO DCD FILE AT STEP 764000 WRITING COORDINATES TO RESTART FILE AT STEP 764000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 764000 FINISHED WRITING RESTART VELOCITIES SMD 764100 -9.96701 -10.5776 1.94196 0 0 -292.157 PRESSURE: 764100 -11455 204.76 156.638 204.76 -11967.1 -73.7977 157.898 -82.4375 -13556.1 GPRESSURE: 764100 456.991 206.784 23.735 212.158 342.335 123.055 225.697 -101.27 -1204.84 PRESSAVG: 764100 687.298 187.323 40.0666 187.323 504.652 -1.17333 44.3982 -12.2557 -1211.86 GPRESSAVG: 764100 680.274 190.316 27.121 192.741 511.836 -3.27725 43.3952 -0.596488 -1211.6 ENERGY: 764100 6390.4128 12084.5309 5092.5194 246.3870 -113461.1443 1272.9328 1.9926 0.0000 35346.1725 -53026.1964 309.6812 -88372.3689 -52836.3824 309.6066 -12326.0695 -135.1704 455883.2465 -6.6384 -6.4979 SMD 764200 -10.1995 -10.8112 1.74054 0 0 -278.231 PRESSURE: 764200 -11522.3 250.343 211.711 250.343 -11356.5 -39.3965 205.983 -39.702 -13765.5 GPRESSURE: 764200 761.523 228.755 200.584 109.547 948.396 -122.572 141.563 145.075 -1225.74 PRESSAVG: 764200 614.4 100.524 109.439 100.524 564.468 -48.0762 108.337 -53.6265 -1151.95 GPRESSAVG: 764200 615.787 94.9011 114.746 92.3095 570.625 -42.4153 111.985 -48.7783 -1161.56 ENERGY: 764200 6273.3510 12338.2237 5005.8574 264.1927 -113542.3864 1239.8474 2.8031 0.0000 35315.5330 -53102.5780 309.4127 -88418.1110 -52909.3735 309.2471 -12214.7799 161.3948 455747.9888 8.9727 8.2848 LDB: ============= START OF LOAD BALANCING ============== 17806.9 LDB: ============== END OF LOAD BALANCING =============== 17806.9 SMD 764300 -10.7508 -10.6107 1.7009 0 0 -275.546 PRESSURE: 764300 -12135.6 61.5712 93.9237 61.5712 -11851.8 -136.815 83.7663 -133.276 -13611.7 GPRESSURE: 764300 419.068 -98.7231 32.1939 -28.1189 533.088 69.1172 75.4913 47.6823 -1225.27 PRESSAVG: 764300 552.447 -9.21575 105.5 -9.21575 612.35 -77.057 97.6623 -73.5612 -1184.9 GPRESSAVG: 764300 554.243 -6.8025 111.107 -5.13818 606.661 -69.2116 91.488 -85.0848 -1186.93 ENERGY: 764300 6415.9590 12187.2772 5012.6081 255.5143 -113537.3731 1126.3575 3.1604 0.0000 35425.8555 -53110.6411 310.3793 -88536.4966 -52920.5102 309.4437 -12533.0582 -91.0380 455970.6634 -6.7021 -8.6740 LDB: ============= START OF LOAD BALANCING ============== 17809.2 LDB: TIME 17809.2 LOAD: AVG 1.54642 MAX 1.58482 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26291 LDB: TIME 17809.2 LOAD: AVG 1.54642 MAX 1.58482 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26291 LDB: ============== END OF LOAD BALANCING =============== 17809.2 SMD 764400 -10.4159 -11.1859 1.50561 0 0 -262.047 PRESSURE: 764400 -11241.9 196.762 236.794 196.762 -11353 -257.49 235.513 -257.681 -13420.4 GPRESSURE: 764400 1025.16 14.9126 246.451 146.871 762.011 53.0767 152.8 -158.058 -1289.77 PRESSAVG: 764400 602.193 5.02372 172.137 5.02372 542.506 42.4657 166.965 44.1342 -1061.05 GPRESSAVG: 764400 603.52 1.48671 161.209 -3.80033 532.767 33.5761 164.753 41.1756 -1063.24 ENERGY: 764400 6386.2713 12228.0616 5034.1795 241.0836 -113674.5617 1333.8602 3.7072 0.0000 35329.4280 -53117.9702 309.5345 -88447.3982 -52934.0497 309.6563 -12005.1045 165.7988 454609.0913 27.8818 24.3476 SMD 764500 -10.1355 -10.8787 2.04555 0 0 -299.631 PRESSURE: 764500 -11209.2 -54.1582 93.5584 -54.1582 -11017.5 -17.6652 92.0493 -15.5156 -12743.5 GPRESSURE: 764500 1050.91 98.7343 123.026 -102.523 862.172 98.7379 352.859 65.0267 -652.737 PRESSAVG: 764500 734.149 -14.0247 79.523 -14.0247 508.659 37.2833 73.8413 40.2198 -1225.62 GPRESSAVG: 764500 732.686 -17.1692 84.7281 -0.104206 518.297 31.5915 71.118 45.4783 -1222.26 ENERGY: 764500 6386.0894 12331.2246 4987.8360 239.8937 -113579.3217 1153.1751 2.7549 0.0000 35308.8936 -53169.4543 309.3546 -88478.3479 -52981.4254 309.3173 -11656.7336 420.1167 455145.6355 5.7291 9.5728 SMD 764600 -10.4521 -11.0203 1.49244 0 0 -261.272 PRESSURE: 764600 -11557.8 634.79 -39.118 634.79 -11628.6 -384.87 -33.4573 -387.125 -13175.2 GPRESSURE: 764600 690.362 213.936 89.75 355.773 445.933 -279.207 159.987 -154.348 -916.966 PRESSAVG: 764600 599.962 84.8785 188.978 84.8785 483.728 16.7093 194.698 14.8625 -1118.37 GPRESSAVG: 764600 604.018 90.7994 195.253 79.8652 479.292 23.2742 200.463 11.2296 -1117.6 ENERGY: 764600 6425.8805 12185.4042 5013.4561 263.5830 -113573.8017 1104.7760 3.4953 0.0000 35397.7232 -53179.4835 310.1328 -88577.2067 -52990.0947 309.5314 -12120.5226 73.1096 454174.4253 -11.5601 -11.4289 SMD 764700 -10.2816 -10.8767 2.04886 0 0 -300.001 PRESSURE: 764700 -11175.1 381.263 23.0968 381.263 -11508.7 -320.801 42.8084 -320.15 -13077.7 GPRESSURE: 764700 656.312 19.8126 61.0892 277.923 515.971 -66.6849 77.843 -252.964 -1127.87 PRESSAVG: 764700 606.461 172.233 184.898 172.233 519.519 -8.80117 198.164 -10.6963 -1128.38 GPRESSAVG: 764700 597.951 166.129 185.834 163.198 530.033 -17.4663 189.943 -7.94602 -1130.54 ENERGY: 764700 6364.6158 12257.6317 5052.8361 239.6626 -113196.7906 1000.4671 1.8179 0.0000 35072.3081 -53207.4513 307.2818 -88279.7595 -53016.4655 308.6856 -11920.4818 14.8039 456365.9408 -0.8008 -0.8528 SMD 764800 -10.4504 -11.0728 1.67273 0 0 -273.937 PRESSURE: 764800 -11563.2 279.224 -276.05 279.224 -12090.7 -2.61038 -256.753 -0.458312 -13622.2 GPRESSURE: 764800 607.498 88.033 -110.132 169.544 599.602 27.6354 55.871 -16.2056 -1276.92 PRESSAVG: 764800 655.017 124.86 173.1 124.86 559.977 8.88396 196.913 3.99838 -1275.01 GPRESSAVG: 764800 660.111 128.539 160.761 142.775 558.161 18.3107 211.082 -3.81019 -1269.63 ENERGY: 764800 6357.6197 12193.7157 5055.7710 255.9008 -113327.5897 1119.6221 1.8763 0.0000 35177.6796 -53165.4043 308.2050 -88343.0839 -52975.4386 309.0002 -12425.3547 -23.2745 455800.3738 -20.0064 -17.1190 SMD 764900 -10.2957 -10.3685 1.61239 0 0 -269.814 PRESSURE: 764900 -11399.7 -5.60011 247.204 -5.60011 -11673.8 -108.953 271.381 -110.964 -13010.6 GPRESSURE: 764900 1120.68 -66.343 336.459 133.108 795.205 -173.068 235.608 -17.3219 -667.997 PRESSAVG: 764900 650.475 100.098 164.106 100.098 532.282 27.1758 187.586 26.243 -1111.57 GPRESSAVG: 764900 654.81 116.614 163.668 84.7046 530.835 22.8209 189.037 34.5393 -1118.94 ENERGY: 764900 6298.3399 12212.6143 5085.0812 255.9461 -113432.8134 1329.1186 3.0419 0.0000 35154.8660 -53093.8054 308.0051 -88248.6713 -52906.9403 308.9131 -12028.0372 415.9628 455802.6791 23.7305 22.2354 SMD 765000 -9.82618 -10.7122 2.12227 0 0 -305.309 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 765000 -11591.7 255.841 186.256 255.841 -12604.6 75.281 219.679 62.8568 -13194.8 GPRESSURE: 765000 720.83 157.08 -15.0451 57.82 -33.8611 16.517 282.397 16.9444 -1283.98 PRESSAVG: 765000 675.932 141.936 96.2123 141.936 396.247 -65.3035 127.081 -72.5437 -1109.81 GPRESSAVG: 765000 664.742 131.223 107.177 142.855 382.514 -66.0258 120.221 -75.7491 -1109.64 TIMING: 765000 CPU: 17781.2, 0.0234314/step Wall: 17781.2, 0.0234314/step, 34.0732 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 765000 6401.5013 12152.0235 5035.1436 253.2598 -113228.4455 1173.1819 3.0722 0.0000 35073.8396 -53136.4238 307.2952 -88210.2633 -52951.4695 308.3668 -12463.6694 -199.0050 455496.3518 -12.5426 -20.7949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 765000 WRITING COORDINATES TO DCD FILE AT STEP 765000 WRITING COORDINATES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART VELOCITIES SMD 765100 -10.6015 -10.4558 1.35411 0 0 -252.008 PRESSURE: 765100 -10798.2 138.98 -46.9831 138.98 -11575.6 328.366 -35.2423 333.873 -13364 GPRESSURE: 765100 1081.78 112.497 -101.167 -2.47421 737.267 198.377 -69.0296 308.487 -1411.29 PRESSAVG: 765100 754.89 103.084 91.818 103.084 510.503 10.9963 106.724 12.3397 -1244.77 GPRESSAVG: 765100 755.324 107.605 85.3098 99.0452 521.727 18.6506 107.394 17.6249 -1243.7 ENERGY: 765100 6445.7296 12259.7311 5074.6159 250.2979 -113556.8458 1257.6661 2.6520 0.0000 35205.0904 -53061.0628 308.4451 -88266.1532 -52876.0128 309.0510 -11912.5942 135.9185 453941.1873 6.8750 11.1157 SMD 765200 -10.5852 -10.4174 2.01246 0 0 -297.819 PRESSURE: 765200 -11447.2 144.597 288.668 144.597 -11913.4 624.293 299.89 631.297 -13245.2 GPRESSURE: 765200 529.199 -7.91025 218.345 132.726 273.891 375.167 251.142 436.286 -1565.75 PRESSAVG: 765200 688.052 110.64 -33.2726 110.64 466.452 -37.5693 -21.6184 -31.7051 -1155.32 GPRESSAVG: 765200 690.944 101.99 -28.5101 111.6 459.703 -35.2827 -28.4062 -35.2978 -1152.03 ENERGY: 765200 6330.0743 12150.1788 5076.3254 260.3928 -113343.2718 1136.8914 1.4409 0.0000 35193.6068 -53194.3615 308.3445 -88387.9683 -53000.9963 309.1995 -12201.9027 -254.2197 454802.9521 -0.2729 -0.4617 SMD 765300 -10.0893 -10.5793 1.65289 0 0 -272.906 PRESSURE: 765300 -11506.3 54.1386 -71.2835 54.1386 -11757.1 -126.857 -59.163 -125.133 -13198.1 GPRESSURE: 765300 818.637 266.65 6.47147 242.393 850.628 -179.839 142.89 -136.619 -1236.77 PRESSAVG: 765300 611.973 65.7811 26.1977 65.7811 481.14 -4.82541 39.372 -0.317162 -1126.03 GPRESSAVG: 765300 617.106 58.6828 35.8937 79.2905 488.262 -12.7756 38.3622 -5.22389 -1126.51 ENERGY: 765300 6423.2564 12081.8686 5052.9709 232.7030 -113672.1365 1388.0206 1.2497 0.0000 35256.3129 -53235.7544 308.8939 -88492.0674 -53053.1217 308.3307 -12153.8712 144.1666 454772.4022 -10.9716 -7.0462 SMD 765400 -10.3729 -10.3801 2.04932 0 0 -300.519 PRESSURE: 765400 -11518.5 173.761 168.237 173.761 -11475.3 -69.967 180.577 -68.8655 -13080.5 GPRESSURE: 765400 708.654 24.5566 -40.2738 279.517 790.895 -73.8243 124.686 -210.903 -1220.55 PRESSAVG: 765400 522.039 173.39 27.4038 173.39 593.842 18.1693 38.8319 17.9197 -1132.64 GPRESSAVG: 765400 525.241 183.593 11.9749 168.636 595.223 15.3491 51.3479 33.2544 -1138.25 ENERGY: 765400 6405.6348 12302.6380 4961.4206 230.2808 -113373.3652 1255.7076 1.5188 0.0000 35097.6276 -53118.5370 307.5036 -88216.1646 -52938.4341 308.8249 -12024.7843 93.0011 455113.5131 -5.5853 -5.9283 SMD 765500 -10.1266 -10.431 1.55016 0 0 -265.907 PRESSURE: 765500 -11622.2 125.767 -17.7866 125.767 -12138.3 240.742 -8.39587 239.323 -13647.9 GPRESSURE: 765500 610.813 93.5994 140.065 -5.54604 680.08 31.609 72.6358 307.292 -1265.51 PRESSAVG: 765500 631.586 106.285 19.3455 106.285 582.677 119.446 27.6572 122.032 -1212.51 GPRESSAVG: 765500 622.924 105.722 23.5138 92.234 592.243 131.047 17.5779 111.627 -1203.05 ENERGY: 765500 6360.2795 12151.4725 5051.4477 235.9061 -113190.1674 1044.3223 2.0200 0.0000 35124.1116 -53220.6078 307.7356 -88344.7193 -53035.5093 308.7485 -12469.4527 8.4607 455025.3236 0.5833 4.0382 SMD 765600 -9.94272 -10.6472 1.69108 0 0 -275.767 PRESSURE: 765600 -11524.9 528.916 174.932 528.916 -12180.2 88.9419 188.298 85.6066 -14026 GPRESSURE: 765600 918.544 230.297 126.161 265.725 542.792 196.697 66.3111 178.657 -1415.49 PRESSAVG: 765600 659.052 51.0903 61.5262 51.0903 620.638 160.701 72.8258 155.676 -1209.05 GPRESSAVG: 765600 666.716 56.1657 55.1354 58.5522 603.122 150.248 84.0724 155.337 -1213.35 ENERGY: 765600 6414.0417 12327.2616 5020.7797 225.6162 -113470.9279 1127.7074 2.7253 0.0000 35197.9544 -53154.8415 308.3826 -88352.7960 -52973.3590 308.8813 -12577.0419 15.2826 454322.9393 23.5464 18.8294 SMD 765700 -10.3382 -10.7807 1.50598 0 0 -262.977 PRESSURE: 765700 -11465.5 192.525 73.8598 192.525 -11981.9 198.014 85.8555 190.969 -13295.3 GPRESSURE: 765700 710.787 98.1139 -83.4769 108.139 462.45 70.5161 74.2575 154.014 -1308.46 PRESSAVG: 765700 615.646 118.885 101.389 118.885 414.857 92.7795 114.362 87.5928 -1110.69 GPRESSAVG: 765700 607.867 113.959 96.2728 122.726 408.727 90.5853 106.279 85.1628 -1115.98 ENERGY: 765700 6360.1685 12242.0108 5024.3257 259.8932 -113402.5192 1131.5297 3.0069 0.0000 35210.1602 -53171.4241 308.4895 -88381.5844 -52986.1368 308.9501 -12247.5594 -45.0757 454785.5054 -26.7295 -33.1274 SMD 765800 -10.2076 -10.7579 1.8545 0 0 -287.261 PRESSURE: 765800 -10926 468.91 442.534 468.91 -11924 25.8667 460.266 15.7389 -13286.4 GPRESSURE: 765800 690.915 263.529 310.653 192.822 229.559 -40.0831 236.918 -155.795 -1027.31 PRESSAVG: 765800 688.579 47.8434 51.2563 47.8434 399.163 79.8347 65.5227 71.6504 -1104.31 GPRESSAVG: 765800 682.882 43.4353 59.8384 47.1757 408.775 90.3418 67.4443 69.4066 -1100.83 ENERGY: 765800 6304.0882 12211.3175 5012.2003 242.5803 -113073.0323 1035.9837 2.0125 0.0000 35252.3483 -53012.5015 308.8592 -88264.8498 -52825.8521 308.7201 -12045.4670 -35.6104 456147.0034 -5.5231 -3.0563 SMD 765900 -10.0891 -10.5788 1.8566 0 0 -287.476 PRESSURE: 765900 -11428.5 391.498 508.268 391.498 -11781.6 255.797 530.577 251.881 -13716.9 GPRESSURE: 765900 486.087 408.323 201.458 226.332 339.511 174.637 409.172 45.548 -1336.68 PRESSAVG: 765900 660.129 91.8879 170.14 91.8879 470.16 4.27363 192.547 -6.75107 -1084.62 GPRESSAVG: 765900 664.266 95.8451 160.506 98.185 462.574 -8.09812 196.15 2.61465 -1079.02 ENERGY: 765900 6294.3167 12305.0423 5027.0892 245.1178 -113397.3308 1262.8751 3.2272 0.0000 35270.1392 -52989.5233 309.0150 -88259.6626 -52807.9771 310.1549 -12308.9997 -170.3609 454974.3710 15.2215 15.9398 SMD 766000 -10.2396 -10.8876 1.78213 0 0 -282.372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 766000 -11667.4 201.66 103.808 201.66 -11992.5 -93.6591 126.32 -94.976 -13211.9 GPRESSURE: 766000 757.35 158.758 -111.661 141.018 492.783 -154.291 195.518 -235.492 -1204.98 PRESSAVG: 766000 611.356 127.071 179.94 127.071 606.058 112.878 203.017 108.191 -1223.96 GPRESSAVG: 766000 620.45 134.529 191.426 122.535 613.719 120.747 195.564 94.5361 -1227.51 TIMING: 766000 CPU: 17804.5, 0.0232359/step Wall: 17804.5, 0.0232359/step, 33.7824 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 766000 6339.8051 12283.8186 4991.9243 241.2106 -113355.4102 1062.1477 2.6048 0.0000 35396.4697 -53037.4294 310.1219 -88433.8991 -52860.2280 310.1384 -12290.6134 15.0517 454639.6876 -2.1821 2.2203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 766000 WRITING COORDINATES TO DCD FILE AT STEP 766000 WRITING COORDINATES TO RESTART FILE AT STEP 766000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 766000 FINISHED WRITING RESTART VELOCITIES SMD 766100 -10.3311 -10.4849 1.56062 0 0 -267.051 PRESSURE: 766100 -12031.8 328.814 36.4645 328.814 -11766.2 104.72 52.8531 104.636 -14127.2 GPRESSURE: 766100 360.646 307.864 18.4444 168.563 536.92 95.5152 70.4108 76.3875 -1729.77 PRESSAVG: 766100 624.328 91.7998 252.925 91.7998 565.403 169.024 274.515 167.722 -1200.43 GPRESSAVG: 766100 620.727 95.7605 250.091 90.5396 565.622 158.873 292.457 172.904 -1204.92 ENERGY: 766100 6436.1583 12119.6407 5016.8667 245.3113 -113273.3030 1201.0203 3.2993 0.0000 35227.0751 -53023.9313 308.6377 -88251.0064 -52843.2459 310.3996 -12641.7463 -277.4021 453706.2509 -3.5670 -6.1893 SMD 766200 -10.1313 -10.4901 1.43337 0 0 -258.279 PRESSURE: 766200 -11914.7 266.793 230.583 266.793 -11654.7 425.117 241.733 419.566 -14061.4 GPRESSURE: 766200 404.723 217.896 90.0404 37.1407 589.47 120.733 339.061 171.014 -1614.13 PRESSAVG: 766200 552.703 201.516 168.667 201.516 707.679 133.847 181.147 132.951 -1280.62 GPRESSAVG: 766200 548.889 183.614 168.282 203.756 705.854 129.525 184.238 137.905 -1276.23 ENERGY: 766200 6318.0120 12187.5817 5103.7161 280.7850 -113264.8643 885.7901 2.3781 0.0000 35580.8834 -52905.7179 311.7376 -88486.6013 -52707.8636 310.0741 -12543.6096 -206.6452 454230.3227 -6.7471 -7.1622 SMD 766300 -10.2647 -10.747 1.56885 0 0 -267.761 PRESSURE: 766300 -11878.2 52.2534 329.58 52.2534 -11828.2 394.812 344.91 389.035 -13134.7 GPRESSURE: 766300 673.292 -30.3777 89.7039 107.912 779.938 131.849 189.843 144.502 -749.021 PRESSAVG: 766300 589.844 109.849 198.502 109.849 719.182 146.753 214.267 137.011 -1282.26 GPRESSAVG: 766300 594.916 105.449 196.303 107.172 711.965 145.649 209.579 131.71 -1279.56 ENERGY: 766300 6381.6837 12099.8266 5050.9902 236.1126 -113521.1289 1316.2270 2.6642 0.0000 35573.2157 -52860.4089 311.6704 -88433.6246 -52673.8752 310.8257 -12280.3649 234.7364 453537.6930 8.9215 9.1084 SMD 766400 -10.1938 -10.1023 1.38215 0 0 -254.859 PRESSURE: 766400 -11548.7 402.869 400.552 402.869 -11509.4 136.735 414.549 129.356 -12986.2 GPRESSURE: 766400 694.358 369.926 386.819 283.481 526.749 -150.438 262.97 -86.3882 -974.108 PRESSAVG: 766400 582.507 155.669 227.684 155.669 548.753 41.4532 245.672 33.0089 -1157.84 GPRESSAVG: 766400 582.354 162.012 227.939 157.472 548.469 57.82 239.199 32.412 -1160.63 ENERGY: 766400 6456.3251 12272.7766 5054.6601 247.8921 -113378.1665 1133.5211 4.5369 0.0000 35345.0575 -52863.3972 309.6714 -88208.4548 -52685.3895 310.0530 -12014.7746 82.3330 454671.6400 -8.8591 -9.9373 SMD 766500 -10.2134 -10.4116 1.48808 0 0 -262.289 PRESSURE: 766500 -11997 196.439 246.587 196.439 -11981.6 232.977 257.494 231.293 -13351.2 GPRESSURE: 766500 -35.7639 129.87 39.2745 198.53 144.399 68.8701 199.807 155.622 -1371.72 PRESSAVG: 766500 545.32 200.365 155.363 200.365 496.882 8.83141 166.811 6.52691 -1139.4 GPRESSAVG: 766500 539.98 214.224 157.521 197.525 502.063 7.30621 157.22 11.9602 -1143.65 ENERGY: 766500 6468.3301 12322.7302 5043.5502 262.3422 -113011.2108 931.2054 2.6458 0.0000 35154.3859 -52826.0210 308.0009 -87980.4069 -52637.1920 310.0520 -12443.2972 -421.0269 455993.0764 -32.3997 -33.8699 SMD 766600 -10.247 -10.5492 1.71361 0 0 -278.028 PRESSURE: 766600 -10974.1 228.321 175.464 228.321 -11525.9 493.318 188.053 496.01 -13248.3 GPRESSURE: 766600 925.77 13.1911 -86.0614 -53.1018 426.276 374.645 -18.8238 229.675 -893.01 PRESSAVG: 766600 643.145 205.282 235.566 205.282 522.264 115.855 247.124 113.745 -1200.13 GPRESSAVG: 766600 646.39 193.277 239.711 204.518 529.28 118.195 253.356 120.019 -1194.02 ENERGY: 766600 6391.9909 12263.0673 5019.0731 255.1983 -113236.6545 1160.6040 1.4152 0.0000 35284.8711 -52860.4346 309.1441 -88145.3057 -52674.9549 310.7020 -11916.1193 153.0118 455651.2939 -11.5733 -6.1165 SMD 766700 -10.1897 -10.6492 1.82752 0 0 -286.012 PRESSURE: 766700 -11411 275.844 279.587 275.844 -11511.4 -60.8648 290.783 -56.4946 -13191.6 GPRESSURE: 766700 664.227 289.211 159.762 178.576 503.052 2.25812 159.508 -71.3453 -1210.92 PRESSAVG: 766700 615.601 162.622 138.049 162.622 590.949 103.745 148.936 103.841 -1240.45 GPRESSAVG: 766700 615.531 171.517 136.381 154.382 587.598 107.455 153.443 102.3 -1245.43 ENERGY: 766700 6445.0928 12268.9644 5033.8176 242.4728 -113529.0007 1463.0415 3.5595 0.0000 35238.7524 -52833.2995 308.7400 -88072.0520 -52649.7112 309.7964 -12038.0172 -14.5476 454839.4837 -11.2993 -14.1011 SMD 766800 -10.4402 -10.7946 2.06118 0 0 -302.316 PRESSURE: 766800 -11900.9 444.114 245.311 444.114 -11468.3 27.5775 259.717 13.9235 -13213.8 GPRESSURE: 766800 546.501 176.141 219.786 199.096 727.693 -121.943 386.226 -8.44286 -1314.12 PRESSAVG: 766800 618.279 213.179 162.701 213.179 600.311 90.4532 175.913 84.2797 -1241.98 GPRESSAVG: 766800 619.276 208.282 162.104 216.827 601.371 83.6175 180.753 91.3375 -1242.31 ENERGY: 766800 6497.4073 12293.0386 5005.2741 238.5143 -113266.6675 1161.1472 3.9410 0.0000 35228.3480 -52838.9969 308.6489 -88067.3450 -52655.6874 310.3698 -12194.3339 -13.3090 455733.4324 -7.7982 -7.2220 SMD 766900 -10.7209 -10.7551 2.25286 0 0 -315.703 PRESSURE: 766900 -11589 339.597 295.544 339.597 -11188.8 -127.608 304.296 -140.711 -12696.5 GPRESSURE: 766900 846.665 140.173 206.229 163.806 1120.4 -213.188 293.422 2.31995 -651.779 PRESSAVG: 766900 515.557 157.704 216.784 157.704 692.761 38.3415 232.687 24.3706 -1202.92 GPRESSAVG: 766900 518.621 166.782 211.933 164.197 688.824 43.2573 227.315 14.401 -1205.55 ENERGY: 766900 6297.1656 12211.1105 5022.1613 251.3612 -113676.0793 1602.3266 5.2626 0.0000 35425.5736 -52861.1179 310.3768 -88286.6915 -52670.1731 309.7367 -11824.7978 438.4295 453746.4959 1.7979 0.6299 SMD 767000 -10.4882 -10.9983 2.24591 0 0 -315.289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 767000 -11891.5 275.661 123.838 275.661 -11242.9 92.2796 143.914 74.4789 -13592 GPRESSURE: 767000 459.589 -25.5736 67.4622 210.969 717.308 45.917 8.60733 13.7782 -1751.59 PRESSAVG: 767000 551.982 165.616 139.591 165.616 666.347 55.4965 153.358 38.9946 -1268.34 GPRESSAVG: 767000 539.732 151.084 139.357 174.003 667.267 48.3413 151.555 49.1249 -1269.27 TIMING: 767000 CPU: 17827.6, 0.0231633/step Wall: 17827.6, 0.0231633/step, 33.6704 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 767000 6444.7978 12205.0513 5054.9868 261.9113 -113124.1958 1011.7742 5.1113 0.0000 35320.8203 -52819.7429 309.4591 -88140.5632 -52638.8386 310.3163 -12242.1468 -191.5639 456333.7416 -16.6705 -20.7565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 767000 WRITING COORDINATES TO DCD FILE AT STEP 767000 WRITING COORDINATES TO RESTART FILE AT STEP 767000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 767000 FINISHED WRITING RESTART VELOCITIES SMD 767100 -10.2119 -10.939 2.27185 0 0 -317.161 PRESSURE: 767100 -12362.9 67.3067 301.931 67.3067 -11559.5 -158.907 322.717 -186.544 -13817.2 GPRESSURE: 767100 212.576 62.6283 127.912 89.9319 618.27 105.478 71.0609 34.2408 -1707.89 PRESSAVG: 767100 502.117 4.97857 176.617 4.97857 810.115 -6.10914 191.505 -26.2335 -1279.66 GPRESSAVG: 767100 514.501 13.5219 173.616 -7.12927 804.54 -4.30853 189.107 -19.2283 -1268.64 ENERGY: 767100 6463.8718 12235.5061 5000.6513 256.2050 -113461.2498 1285.7423 4.6624 0.0000 35400.8638 -52813.7472 310.1604 -88214.6110 -52631.8160 310.4029 -12579.8702 -292.3464 455405.2126 10.8569 16.8000 SMD 767200 -10.5457 -10.7204 2.45983 0 0 -330.291 PRESSURE: 767200 -11621.1 345.03 103.31 345.03 -11395 124.104 113.766 108.589 -13005.9 GPRESSURE: 767200 490.814 142.17 51.0084 230.942 604.013 355.557 136.014 274.588 -1097.61 PRESSAVG: 767200 529.27 51.1026 192.13 51.1026 686.634 -19.4265 199.805 -39.1258 -1229.31 GPRESSAVG: 767200 522.705 56.1624 197.203 49.4792 700.036 -16.1873 196.163 -49.6524 -1242.57 ENERGY: 767200 6415.5216 12378.6279 5041.2237 249.0159 -113510.7190 1158.2559 3.4578 0.0000 35472.8764 -52791.7400 310.7913 -88264.6164 -52613.1846 311.0921 -12007.3346 -0.9264 455186.1890 -4.4698 -6.6088 SMD 767300 -10.1362 -10.7299 2.14796 0 0 -308.693 PRESSURE: 767300 -10880.6 354.06 277.257 354.06 -10752.8 -98.8997 295.797 -114.61 -12910.6 GPRESSURE: 767300 1279.05 134.466 215.154 4.34323 1202.24 63.6095 58.2117 -8.15899 -903.483 PRESSAVG: 767300 571.447 137.26 128.47 137.26 640.022 -33.2343 146.703 -46.7366 -1314.55 GPRESSAVG: 767300 578.242 127.204 135.122 143.905 632.809 -38.6213 142.525 -44.7526 -1304.73 ENERGY: 767300 6347.1691 12253.9093 5075.6785 238.4236 -113540.5449 1348.1811 2.3146 0.0000 35551.1698 -52723.6990 311.4772 -88274.8687 -52540.0520 311.5467 -11514.6764 525.9387 453610.9295 -34.3592 -31.2262 SMD 767400 -10.5516 -10.6398 2.63324 0 0 -342.479 PRESSURE: 767400 -11913.3 293.89 360.577 293.89 -12206.5 -365.172 382.024 -374.026 -13687.7 GPRESSURE: 767400 285.737 229.991 341.539 142.534 14.4641 -143.523 206.859 -408.783 -1548.28 PRESSAVG: 767400 480.547 96.8327 172.608 96.8327 791.106 -94.3546 190.065 -103.546 -1186.43 GPRESSAVG: 767400 478.861 98.8161 176.567 95.2095 797.637 -93.283 199.815 -112.294 -1181.66 ENERGY: 767400 6374.6172 12207.5563 5045.8401 253.8991 -113010.9917 878.1395 3.5946 0.0000 35509.6905 -52737.6544 311.1138 -88247.3450 -52552.2045 311.1041 -12602.5143 -416.0268 454797.1957 28.4082 31.6118 SMD 767500 -10.6612 -10.6792 2.52374 0 0 -334.94 PRESSURE: 767500 -11656.1 -32.9035 599.038 -32.9035 -11853.5 136.706 610.16 130.569 -13190.8 GPRESSURE: 767500 727.736 -111.579 126.377 -122.65 594.668 155.114 275.725 -31.3562 -1044.15 PRESSAVG: 767500 508.693 40.578 154.169 40.578 614.166 41.2572 172.321 33.5653 -1096.56 GPRESSAVG: 767500 508.875 44.069 149.502 36.5835 607.597 34.6339 167.264 30.1652 -1096.15 ENERGY: 767500 6374.6466 12281.8216 5085.6898 272.0221 -113681.9971 1389.5946 2.0759 0.0000 35465.5877 -52810.5588 310.7274 -88276.1465 -52618.6824 310.6110 -12233.4663 92.7514 453500.5318 8.7668 6.7752 SMD 767600 -10.5432 -10.9134 2.24013 0 0 -315.305 PRESSURE: 767600 -12346.8 -182.803 89.2232 -182.803 -12164.2 -66.4735 99.7121 -75.8458 -13525.1 GPRESSURE: 767600 47.8748 88.4325 248.517 12.8323 320.57 -68.3823 114.511 -89.3981 -1387.69 PRESSAVG: 767600 532.3 16.2914 140.942 16.2914 693.653 -99.6894 152.963 -107.322 -1162.65 GPRESSAVG: 767600 529.853 19.3257 141.446 19.523 693.062 -96.7295 157.527 -95.6913 -1169.67 ENERGY: 767600 6417.0093 12261.2891 5105.3109 239.0303 -112909.9991 818.7941 1.8532 0.0000 35292.9343 -52773.7778 309.2147 -88066.7121 -52583.6036 310.3961 -12678.7026 -339.7473 455779.1751 21.1022 17.7488 SMD 767700 -10.4994 -11.1314 2.28499 0 0 -318.491 PRESSURE: 767700 -11824.8 -14.2108 -8.89878 -14.2108 -11880 335.57 4.77201 321.805 -13399 GPRESSURE: 767700 407.148 162.773 -26.8029 -9.05985 250.321 138.762 128.926 52.337 -941.956 PRESSAVG: 767700 562.997 35.2214 68.1889 35.2214 505.495 48.3402 80.5845 35.9817 -1134.14 GPRESSAVG: 767700 558.802 27.4734 67.7881 46.2575 505.978 54.6797 80.3342 19.6435 -1134.45 ENERGY: 767700 6343.2024 12199.8044 5036.0463 235.7382 -113259.2233 1156.8037 2.2902 0.0000 35504.2088 -52781.1295 311.0658 -88285.3382 -52593.3997 310.0217 -12367.9509 -94.8293 455440.2521 -21.8817 -23.2218 SMD 767800 -10.6263 -10.8693 2.30597 0 0 -320.018 PRESSURE: 767800 -11150.9 -151.861 212.965 -151.861 -11266.3 281.495 223.534 270.664 -12989.6 GPRESSURE: 767800 862.371 -274.634 -35.9672 -116.014 720.236 209.745 62.1505 157.119 -957.261 PRESSAVG: 767800 503.926 -3.38965 91.7097 -3.38965 623.867 22.0146 101.115 11.8361 -1132.78 GPRESSAVG: 767800 504.126 -7.88251 91.4061 -25.9441 614.256 12.6135 96.6174 28.7834 -1133.56 ENERGY: 767800 6420.2547 12252.7175 5091.4162 252.7198 -113241.8289 1269.8106 2.2876 0.0000 35228.4803 -52724.1422 308.6500 -87952.6225 -52545.9001 310.7069 -11802.2603 208.4485 454718.0413 -1.6623 -5.0584 SMD 767900 -10.3156 -10.9699 1.80663 0 0 -285.394 PRESSURE: 767900 -11549.8 -48.8845 416.515 -48.8845 -11043.5 189.821 420.591 181.631 -12428.6 GPRESSURE: 767900 786.16 7.14922 33.0982 30.7478 936.63 107.374 -18.9809 8.79165 -521.455 PRESSAVG: 767900 516.498 30.3658 112.777 30.3658 568.633 26.2608 121.376 17.6223 -1161.36 GPRESSAVG: 767900 525.724 25.3035 103.729 36.8167 574.896 37.8683 122.674 4.84601 -1159.71 ENERGY: 767900 6387.9685 12212.0447 5045.6253 241.8986 -113615.6028 1513.2261 2.4949 0.0000 35453.5658 -52758.7789 310.6221 -88212.3447 -52571.9230 309.9991 -11673.9748 400.4448 454722.0874 -25.4105 -19.6973 SMD 768000 -10.5656 -10.7102 2.03795 0 0 -301.535 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 768000 -12188.9 33.3858 203.507 33.3858 -12178.9 -52.4997 209.684 -49.217 -13143.7 GPRESSURE: 768000 49.6588 -46.6989 124.371 -83.6983 57.5736 -113.427 -35.969 48.1819 -1651.56 PRESSAVG: 768000 571.206 48.9476 124.667 48.9476 539.466 -39.0591 126.49 -40.6714 -1105.05 GPRESSAVG: 768000 569.263 70.288 134.671 39.1814 550.567 -41.1585 129.767 -31.7936 -1109.19 TIMING: 768000 CPU: 17850.8, 0.0231327/step Wall: 17850.7, 0.0231327/step, 33.6196 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 768000 6408.6985 12227.6168 5075.0998 225.7462 -113176.4590 990.3024 2.8653 0.0000 35538.7915 -52707.3387 311.3688 -88246.1301 -52515.6687 311.1454 -12503.8237 -514.7759 456442.0058 1.8745 3.5455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 768000 WRITING COORDINATES TO DCD FILE AT STEP 768000 WRITING COORDINATES TO RESTART FILE AT STEP 768000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 768000 FINISHED WRITING RESTART VELOCITIES SMD 768100 -10.4408 -10.7517 1.71752 0 0 -279.341 PRESSURE: 768100 -11527.5 -27.8938 179.699 -27.8938 -11575.2 -249.708 179.329 -244.559 -13320.9 GPRESSURE: 768100 758.165 53.1553 152.486 -147.493 717.866 -259.242 122.488 -109.031 -1219.26 PRESSAVG: 768100 534.417 87.9923 85.5401 87.9923 603.836 92.7247 84.2721 99.7049 -1115.91 GPRESSAVG: 768100 526.587 88.1363 79.1605 84.3998 602.912 91.9033 89.5337 94.2359 -1113.01 ENERGY: 768100 6386.7885 12324.5352 5100.6506 246.9460 -113304.7178 1277.7315 3.3953 0.0000 35238.6205 -52726.0501 308.7389 -87964.6706 -52540.2904 310.8075 -12141.2095 85.5891 456017.7610 7.4471 5.4966 SMD 768200 -10.3591 -10.8154 1.87933 0 0 -290.654 PRESSURE: 768200 -11604.5 18.2207 402.702 18.2207 -11932.9 -103.469 396.166 -95.9439 -13877.8 GPRESSURE: 768200 818.506 118.589 317.058 -8.07875 519.341 -199.112 316.468 -125.465 -1607.83 PRESSAVG: 768200 626.087 76.8892 166.921 76.8892 522.739 -48.608 164.204 -38.9855 -1219.27 GPRESSAVG: 768200 629.318 55.3901 167.874 89.6578 517.431 -53.4753 153.853 -32.3519 -1211.51 ENERGY: 768200 6411.4981 12460.9779 5094.8794 250.5234 -113301.0893 1188.0977 4.5256 0.0000 35198.3787 -52692.2087 308.3863 -87890.5873 -52502.3036 310.0400 -12471.7327 -89.9932 455867.2269 -23.4814 -21.5882 LDB: ============= START OF LOAD BALANCING ============== 17899.8 LDB: ============== END OF LOAD BALANCING =============== 17899.8 SMD 768300 -10.4885 -10.7529 2.13392 0 0 -308.412 PRESSURE: 768300 -11988.3 431.035 -5.52856 431.035 -11510.7 213.466 -4.64075 216.453 -13286.6 GPRESSURE: 768300 612.511 223.59 51.9575 324.529 963.132 -163.432 19.474 -181.734 -923.554 PRESSAVG: 768300 548.677 24.3369 95.1857 24.3369 590.647 -112.414 94.902 -110.637 -1192.24 GPRESSAVG: 768300 548.685 36.1045 97.8366 34.8042 591.359 -103.851 89.9907 -113.02 -1203.73 ENERGY: 768300 6566.5145 12153.9212 5059.1134 242.5410 -113453.0091 1267.9643 1.9776 0.0000 35422.9034 -52738.0738 310.3534 -88160.9772 -52553.0780 311.3362 -12261.8624 217.3626 455512.3561 -17.6386 -21.2276 LDB: ============= START OF LOAD BALANCING ============== 17902.1 LDB: TIME 17902.1 LOAD: AVG 1.54872 MAX 1.60365 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2627 LDB: TIME 17902.1 LOAD: AVG 1.54872 MAX 1.60365 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2627 LDB: ============== END OF LOAD BALANCING =============== 17902.1 SMD 768400 -10.7714 -10.9583 1.88302 0 0 -291.049 PRESSURE: 768400 -12240.3 535.35 464.387 535.35 -12153.7 302.602 455.6 304.642 -13113.5 GPRESSURE: 768400 252.249 299.256 507.549 112.69 148.097 -66.6774 318.192 100.521 -980.701 PRESSAVG: 768400 568.217 139.853 72.2358 139.853 623.765 32.6111 67.6202 34.9216 -1183.78 GPRESSAVG: 768400 564.104 144.461 74.1371 133.884 616.712 25.8381 69.6722 21.5134 -1180.12 ENERGY: 768400 6480.3851 12334.0784 5044.5670 251.4538 -113404.1062 1240.9506 2.2141 0.0000 35283.6731 -52766.7840 309.1336 -88050.4571 -52584.1602 310.1435 -12502.5134 -193.4519 455830.4786 2.7352 0.2305 SMD 768500 -10.6144 -10.8466 2.4019 0 0 -327.17 PRESSURE: 768500 -11657.2 574.485 690.742 574.485 -11353.9 -67.2988 673.598 -63.7614 -12508.7 GPRESSURE: 768500 463.216 64.0824 353.698 280.546 641.824 6.42905 211.731 5.55675 -798.058 PRESSAVG: 768500 523.159 61.9545 188.72 61.9545 544.531 30.9132 174.3 34.0724 -1055.18 GPRESSAVG: 768500 521.496 55.7445 185.815 57.5993 545.279 38.2598 183.247 47.7428 -1050.04 ENERGY: 768500 6448.2531 12197.7635 5058.8778 237.7730 -113473.6525 1318.5064 2.5648 0.0000 35432.8952 -52777.0187 310.4410 -88209.9139 -52593.4852 310.5852 -11839.9635 102.3271 454736.7504 4.1700 5.5784 SMD 768600 -10.6296 -10.9756 1.84261 0 0 -288.38 PRESSURE: 768600 -11312.2 120.816 108.011 120.816 -11290.5 -403.91 95.5366 -402.354 -13027.3 GPRESSURE: 768600 450.94 63.398 36.8861 -2.46713 674.001 -161.456 -193.216 -242.757 -1147.36 PRESSAVG: 768600 453.321 88.5354 112.298 88.5354 667.772 68.2679 99.9854 68.7374 -1099.87 GPRESSAVG: 768600 463.151 90.5848 109.065 82.9111 667.551 66.9052 91.4036 66.4436 -1108.34 ENERGY: 768600 6398.6352 12254.5737 5020.9132 267.4013 -113175.1904 1058.9707 1.7172 0.0000 35481.6755 -52691.3036 310.8684 -88172.9791 -52503.3798 311.4203 -11876.6586 -7.4717 455251.2571 7.0758 7.4538 SMD 768700 -10.3786 -10.8286 2.08898 0 0 -305.567 PRESSURE: 768700 -11662.9 -6.33672 -217.221 -6.33672 -11587.7 -58.0484 -235.091 -56.2546 -13300.4 GPRESSURE: 768700 304.341 -49.9518 -103.703 65.4331 428.736 97.2771 -181.453 -159.245 -1325.04 PRESSAVG: 768700 472.158 107.765 26.7642 107.765 565.127 -12.9727 13.7195 -14.3771 -1096.34 GPRESSAVG: 768700 471.338 107.275 28.6493 117.826 563.519 -15.0726 20.7409 -15.9127 -1090.87 ENERGY: 768700 6394.0173 12162.1029 5076.6769 249.6918 -113224.0428 1133.9845 2.0050 0.0000 35530.2728 -52675.2915 311.2942 -88205.5643 -52480.9500 311.1833 -12183.6505 -197.3224 455341.7184 -19.6835 -18.6699 SMD 768800 -10.6525 -10.7003 1.80298 0 0 -285.766 PRESSURE: 768800 -11393.5 67.2804 -245.062 67.2804 -11188.4 217.641 -258.61 214.188 -13164.2 GPRESSURE: 768800 669.372 -41.8181 -207.661 -73.7931 882.205 140.75 -24.1196 161.926 -765.935 PRESSAVG: 768800 482.011 126.38 -35.2438 126.38 622.769 90.0138 -50.0426 86.7874 -1105.03 GPRESSAVG: 768800 478.033 128.073 -34.6113 121.676 626.03 83.0656 -59.2231 93.8205 -1104.5 ENERGY: 768800 6353.1396 12249.6471 5007.3156 257.5472 -113281.3352 1200.1166 2.4750 0.0000 35446.3870 -52764.7071 310.5592 -88211.0941 -52575.5926 310.4512 -11915.3632 261.8805 454714.7792 -0.0841 -0.1461 SMD 768900 -10.062 -10.704 2.39686 0 0 -327.097 PRESSURE: 768900 -11529.8 183.248 -350.275 183.248 -11471.5 54.9175 -331.086 33.4867 -13413.4 GPRESSURE: 768900 561.505 93.2408 -192.365 61.7382 681.874 -72.6976 -208.148 8.55258 -1119.19 PRESSAVG: 768900 523.618 162.54 -45.8839 162.54 630.547 59.7655 -42.0879 48.4119 -1186.91 GPRESSAVG: 768900 531.866 154.983 -34.2108 154.51 626.456 54.2171 -40.8336 39.0526 -1191.12 ENERGY: 768900 6398.0843 12357.3456 5050.1977 241.1341 -113150.3956 1161.8459 2.4648 0.0000 35166.6092 -52772.7140 308.1080 -87939.3232 -52588.0143 309.7511 -12138.2328 41.3965 456107.6276 -10.9167 -10.9315 SMD 769000 -10.4013 -11.0716 2.19199 0 0 -312.933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 769000 -11540 81.4224 -113.488 81.4224 -11713.3 -122.699 -101.101 -146.082 -13382.6 GPRESSURE: 769000 426.115 -210.267 10.6442 123.124 625.982 -178.866 37.0429 -196.209 -1105.51 PRESSAVG: 769000 583.666 168.24 -62.5542 168.24 596.461 -12.9317 -50.1399 -30.6076 -1182.17 GPRESSAVG: 769000 573.618 164.209 -71.3597 180.147 604.445 -6.05037 -43.1019 -26.6918 -1173.09 TIMING: 769000 CPU: 17873.9, 0.0231537/step Wall: 17873.9, 0.0231537/step, 33.6436 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 769000 6379.1528 12317.3802 5029.3879 238.8360 -113353.2869 1226.2757 1.7234 0.0000 35365.4926 -52795.0383 309.8505 -88160.5309 -52608.0667 310.3858 -12211.9701 -17.8026 455309.9541 -0.6811 1.6572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 769000 WRITING COORDINATES TO DCD FILE AT STEP 769000 WRITING COORDINATES TO RESTART FILE AT STEP 769000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 769000 FINISHED WRITING RESTART VELOCITIES SMD 769100 -10.7506 -10.3862 1.57168 0 0 -269.904 PRESSURE: 769100 -11314.7 -9.95501 110.268 -9.95501 -11388.8 -89.4447 108.672 -102.949 -12816.1 GPRESSURE: 769100 758.547 -136.502 105.101 21.6006 657.894 2.43382 -31.2523 -200.176 -624.383 PRESSAVG: 769100 536.083 38.3994 54.0505 38.3994 505.545 32.6791 51.9491 16.1706 -1190.25 GPRESSAVG: 769100 545.258 48.4392 44.3146 31.3115 503.252 35.6237 54.1041 19.0997 -1198.24 ENERGY: 769100 6331.3579 12246.9563 5038.3314 234.9892 -113314.9595 1322.1202 2.9730 0.0000 35386.9992 -52751.2322 310.0389 -88138.2314 -52564.5818 310.3051 -11839.8984 264.0193 455385.6615 -49.5408 -49.9099 SMD 769200 -10.5417 -9.82024 1.75076 0 0 -282.415 PRESSURE: 769200 -12120.1 273.391 171.871 273.391 -11633.4 -370.427 178.886 -371.627 -13490.5 GPRESSURE: 769200 37.6229 132.762 -56.331 -21.8388 191.822 -179.8 195.676 -79.3629 -1339.9 PRESSAVG: 769200 611.591 38.953 27.9907 38.953 595.397 -60.5352 35.7837 -69.2948 -1146.33 GPRESSAVG: 769200 619.217 34.018 31.1918 41.671 589.568 -56.4894 31.5187 -77.184 -1149.76 ENERGY: 769200 6371.9166 12282.8512 5103.2198 257.0413 -113371.6281 1237.6645 1.7621 0.0000 35398.6797 -52718.4929 310.1412 -88117.1726 -52533.3420 310.5907 -12414.6799 -370.1530 456377.9465 20.2200 19.6758 SMD 769300 -10.6701 -10.1261 1.88343 0 0 -291.702 PRESSURE: 769300 -11356.4 254.493 -73.9166 254.493 -11752.4 204.96 -68.1595 193.989 -13127.3 GPRESSURE: 769300 877.618 123.937 -161.714 109.525 408.908 228.503 112.041 204.545 -750.136 PRESSAVG: 769300 569.892 29.0726 55.4131 29.0726 510.577 27.9244 63.1553 22.7087 -1108.17 GPRESSAVG: 769300 559.312 36.7771 56.8167 30.4174 517.324 20.1 61.3675 30.8957 -1102.39 ENERGY: 769300 6377.6173 12281.1925 5026.2685 236.5299 -113201.7142 1270.0480 1.7118 0.0000 35249.6945 -52758.6516 308.8359 -88008.3461 -52577.7406 310.3679 -12078.6857 178.7971 456121.0403 -9.2329 -8.5851 SMD 769400 -10.5494 -10.3845 1.73347 0 0 -281.353 PRESSURE: 769400 -11704.5 499.762 380.548 499.762 -11807.7 36.5794 374.414 27.2852 -13706.2 GPRESSURE: 769400 845.194 34.7635 263.205 -47.9203 451.717 232.712 362.127 185.695 -1051.02 PRESSAVG: 769400 570.598 120.894 69.7765 120.894 454.675 32.0227 67.7988 21.5792 -1072.28 GPRESSAVG: 769400 574.482 112.012 82.3202 116.661 456.085 43.9342 52.0935 13.9381 -1073.96 ENERGY: 769400 6479.5475 12194.0139 5040.5656 268.8171 -113420.5464 1349.4256 2.2385 0.0000 35258.5536 -52827.3846 308.9135 -88085.9383 -52642.6413 309.8504 -12406.1432 81.9638 455509.4498 -15.6686 -14.4634 SMD 769500 -10.4237 -10.5415 1.987 0 0 -299.038 PRESSURE: 769500 -12158.7 351.549 -19.2048 351.549 -12244.5 8.60626 -19.1646 1.33261 -13528.4 GPRESSURE: 769500 363.92 149.778 -20.9905 54.2838 171.688 25.2341 -40.8022 95.7433 -1382.83 PRESSAVG: 769500 529.513 70.815 103.483 70.815 452.465 75.637 103.671 67.0848 -1117.55 GPRESSAVG: 769500 528.448 64.1217 97.5829 75.2862 441.641 64.5493 126.676 73.2948 -1120.87 ENERGY: 769500 6428.2615 12367.5450 5030.9490 241.4159 -113345.3994 1002.6585 3.6031 0.0000 35412.2379 -52858.7285 310.2600 -88270.9664 -52674.7041 309.8946 -12643.8611 -282.4069 456171.4896 -45.1914 -50.2611 SMD 769600 -10.2978 -10.3606 2.24005 0 0 -316.689 PRESSURE: 769600 -11776.4 139.318 55.8079 139.318 -12000.8 204.076 53.3246 187.485 -13578.6 GPRESSURE: 769600 414.884 56.9887 78.2755 245.763 456.9 116.11 20.536 -97.8424 -1330.91 PRESSAVG: 769600 581.683 38.8033 92.3372 38.8033 549.109 49.3568 92.1543 41.5307 -1023.27 GPRESSAVG: 769600 577.017 51.0538 98.4488 43.2009 551.321 53.6667 87.5148 39.278 -1026.18 ENERGY: 769600 6403.9294 12237.4591 5074.0066 259.0092 -113366.2705 1280.4408 3.8875 0.0000 35278.5915 -52828.9464 309.0891 -88107.5379 -52648.1303 310.1487 -12451.9412 -153.0423 456053.1729 35.8418 34.0514 SMD 769700 -10.4069 -10.2369 2.61985 0 0 -343.146 PRESSURE: 769700 -11678.7 -204.505 68.3328 -204.505 -11722.2 15.1992 64.3179 0.3865 -13278.9 GPRESSURE: 769700 447.063 -222.694 -13.0467 -53.1567 356.275 -79.9683 73.2711 -171.779 -1349.65 PRESSAVG: 769700 557.97 -84.6493 69.8189 -84.6493 636.257 2.61967 65.3873 -12.1603 -1154.75 GPRESSAVG: 769700 550.665 -73.7845 56.3196 -93.6045 628.22 12.6361 65.8471 -15.921 -1147.5 ENERGY: 769700 6371.1242 12277.7967 5037.4848 263.9521 -113054.2303 1041.9050 2.8066 0.0000 35232.6513 -52826.5095 308.6866 -88059.1608 -52633.3656 309.6491 -12226.5705 -182.1047 456510.6062 13.1586 10.4601 SMD 769800 -10.8946 -10.43 2.60591 0 0 -342.247 PRESSURE: 769800 -11751.6 -31.1087 145.368 -31.1087 -11826.7 178.994 135.607 170.936 -13099.7 GPRESSURE: 769800 301.965 37.0232 237.5 -28.7662 152.06 207.341 161.8 87.8155 -1276.67 PRESSAVG: 769800 473.315 -88.7406 102.87 -88.7406 480.756 -10.358 95.9587 -23.5404 -960.437 GPRESSAVG: 769800 476.986 -100.214 117.262 -92.4289 489.255 -17.9737 83.1714 -26.6675 -968.115 ENERGY: 769800 6390.0262 12271.1064 5050.7803 230.3303 -113159.2619 1021.8054 1.9657 0.0000 35319.7098 -52873.5379 309.4493 -88193.2476 -52684.3850 309.5499 -12225.9846 -274.2163 455703.7858 -2.1220 -0.6249 SMD 769900 -10.4337 -10.2379 2.416 0 0 -329.122 PRESSURE: 769900 -10901.2 -232.038 -615.852 -232.038 -10513.9 60.5742 -629.01 64.3514 -12129.1 GPRESSURE: 769900 1227.79 -40.9791 -146.974 -159.171 1480.82 241.144 -238.377 88.6031 140.928 PRESSAVG: 769900 550.789 6.528 -37.4156 6.528 538.248 13.8198 -45.9693 8.8104 -1203.55 GPRESSAVG: 769900 553.791 3.46184 -47.072 12.0813 541.875 12.1279 -25.6204 17.5341 -1198.34 ENERGY: 769900 6325.6895 12043.2613 5028.8864 258.4616 -113663.4406 1652.8232 1.6164 0.0000 35442.1147 -52910.5874 310.5218 -88352.7021 -52732.2747 309.5942 -11181.4334 949.8474 454165.7884 -38.1716 -34.2263 SMDTITLE: TS CURRENT_POSITION FORCE SMD 770000 -10.3496 -10.6869 2.74895 0 0 -352.325 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 770000 -12442.2 -137.743 43.745 -137.743 -11612.1 72.2245 44.3104 77.8756 -13339.7 GPRESSURE: 770000 0.506543 -36.8628 -63.2767 -222.299 298.08 264.336 192.636 139.955 -1300.65 PRESSAVG: 770000 526.232 2.49741 -46.0568 2.49741 567.321 -34.815 -50.3035 -28.9763 -1147.42 GPRESSAVG: 770000 532.224 8.83936 -57.0491 2.28913 570.897 -29.6044 -54.8241 -25.4099 -1142.92 TIMING: 770000 CPU: 17897.2, 0.0232739/step Wall: 17897.2, 0.0232739/step, 33.8118 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770000 6425.2957 12168.8659 5035.5129 275.9755 -113104.3406 1054.4885 1.6964 0.0000 35215.9459 -52926.5598 308.5402 -88142.5056 -52742.7095 309.3733 -12464.6557 -334.0209 455738.8787 -17.9560 -13.2660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 770000 WRITING COORDINATES TO DCD FILE AT STEP 770000 WRITING COORDINATES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART VELOCITIES SMD 770100 -10.4028 -10.5147 2.29578 0 0 -320.908 PRESSURE: 770100 -11632.4 105.021 -96.4636 105.021 -11734.9 -241.779 -108.324 -233.804 -13206.9 GPRESSURE: 770100 889.872 89.8139 -87.5787 209.798 634.032 -112.136 -151.899 31.1157 -1001.99 PRESSAVG: 770100 525.602 -39.9895 -18.2844 -39.9895 503.091 43.4724 -21.8646 49.3193 -1041.16 GPRESSAVG: 770100 527.256 -50.1243 -15.8962 -30.2767 509.031 41.2443 -23.0325 39.7211 -1045.5 ENERGY: 770100 6436.9851 12159.4687 5039.6320 245.1413 -113423.4447 1256.0726 1.8365 0.0000 35463.8215 -52820.4869 310.7119 -88284.3085 -52631.6222 309.2064 -12191.4124 173.9728 456096.0894 -4.1562 -3.0701 SMD 770200 -10.5805 -10.4401 2.16002 0 0 -311.545 PRESSURE: 770200 -11742.9 -10.4521 286.876 -10.4521 -12184.9 249.033 283.052 256.309 -13121.2 GPRESSURE: 770200 911.169 11.4608 144.599 259.343 691.296 182.34 177.393 260.859 -1144.17 PRESSAVG: 770200 613.258 74.2801 39.0978 74.2801 685.899 -110.065 30.0211 -103.586 -1191.39 GPRESSAVG: 770200 606.485 77.6991 43.5307 67.4062 673.404 -116.509 24.6436 -97.8877 -1186.46 ENERGY: 770200 6418.7295 12119.5586 5053.3434 274.2549 -113206.0162 1253.4268 1.6271 0.0000 35330.1727 -52754.9031 309.5410 -88085.0758 -52570.2747 310.1939 -12349.6641 152.7659 455766.3004 35.9207 31.1443 SMD 770300 -10.3681 -10.5953 2.01654 0 0 -301.646 PRESSURE: 770300 -11828.6 -443.343 -56.6312 -443.343 -11745.7 141.512 -67.9172 137.675 -13605.2 GPRESSURE: 770300 495.539 -362.487 55.9964 -343.984 744.185 155.023 65.3808 128.478 -1459.22 PRESSAVG: 770300 593.737 19.4729 -52.925 19.4729 601.987 -35.4004 -62.2533 -32.7913 -1171.25 GPRESSAVG: 770300 587.439 21.7527 -58.3785 11.2137 603.131 -31.9822 -61.5846 -36.2129 -1176.03 ENERGY: 770300 6457.9616 12152.9986 5072.0617 267.1579 -113359.4535 1278.1090 2.4289 0.0000 35401.0110 -52727.7247 310.1616 -88128.7357 -52543.2931 310.3263 -12393.1931 -73.1648 455331.8249 8.1569 4.8452 SMD 770400 -10.6256 -10.3223 2.36819 0 0 -326.148 PRESSURE: 770400 -11947.8 -271.515 58.4239 -271.515 -12150.7 136.17 35.5925 124.718 -13410.2 GPRESSURE: 770400 303.222 13.173 40.1791 -60.5443 183.288 177.688 -38.4942 56.6352 -1377.12 PRESSAVG: 770400 632.857 -27.9471 -60.0367 -27.9471 510.924 61.1498 -74.8921 49.9772 -1225.32 GPRESSAVG: 770400 633.495 -19.6436 -49.6308 -26.2484 506.931 66.2207 -78.7012 46.7916 -1229.43 ENERGY: 770400 6445.9274 12091.1819 5089.6970 248.4741 -113015.2975 1020.1583 3.7077 0.0000 35414.9463 -52701.2047 310.2837 -88116.1510 -52515.6544 310.2708 -12502.8959 -296.8700 456348.4877 -27.1803 -29.6668 SMD 770500 -10.6145 -10.4946 2.29755 0 0 -321.309 PRESSURE: 770500 -10991 -119.328 246.929 -119.328 -11113.9 -334.842 232.083 -342.211 -12845 GPRESSURE: 770500 961.769 -53.3619 194.693 71.1026 739.371 -250.586 413.743 -199.011 -696.038 PRESSAVG: 770500 671.738 45.0346 -2.22796 45.0346 448.362 -7.23169 -18.4075 -14.42 -1120.68 GPRESSAVG: 770500 676.216 38.2002 1.34204 35.8997 450.939 -16.7998 -16.5085 -3.54913 -1128.01 ENERGY: 770500 6326.9969 12280.5610 5047.9398 251.8133 -113024.0285 1197.3468 2.3438 0.0000 35282.5386 -52634.4884 309.1237 -87917.0270 -52450.2519 310.3943 -11649.9821 335.0341 456636.8008 -0.1935 -0.2834 SMD 770600 -10.3284 -10.4405 2.26102 0 0 -318.84 PRESSURE: 770600 -11631 204.33 194.44 204.33 -11872.8 37.4651 183.375 31.879 -13240.7 GPRESSURE: 770600 470.914 199.467 218.141 302.715 265.64 25.0345 104.284 -71.2285 -1187.3 PRESSAVG: 770600 743.321 19.9703 61.3443 19.9703 499.363 66.5465 48.8112 60.4073 -1263.87 GPRESSAVG: 770600 744.025 15.4743 49.6781 28.3931 503.57 76.9744 47.0196 44.4145 -1257.63 ENERGY: 770600 6286.8454 12313.7903 5068.5301 282.0425 -113387.0361 1321.6430 1.8359 0.0000 35439.0523 -52673.2966 310.4949 -88112.3490 -52486.2423 310.5861 -12248.1725 -150.2474 455860.1485 -7.0605 -3.3466 SMD 770700 -10.5419 -10.3191 2.15649 0 0 -311.648 PRESSURE: 770700 -11571 179.13 110.47 179.13 -11711.4 9.39894 94.2088 5.76775 -13466.6 GPRESSURE: 770700 448.781 -28.6575 17.0237 17.7347 426.531 83.9454 10.6969 0.0519296 -1361.84 PRESSAVG: 770700 724.332 70.8267 94.9636 70.8267 452.061 -65.1784 80.8388 -71.3926 -1242.15 GPRESSAVG: 770700 721.504 71.3403 107.956 81.861 456.023 -70.9481 76.8295 -63.5923 -1241.4 ENERGY: 770700 6387.4794 12265.5571 5059.9587 257.7958 -113441.3109 1329.3915 2.0230 0.0000 35418.6599 -52720.4455 310.3163 -88139.1054 -52534.0497 310.9320 -12249.6492 -162.1744 455714.3407 -21.9183 -21.2925 SMD 770800 -10.2406 -10.0927 1.97214 0 0 -298.909 PRESSURE: 770800 -11619.6 233.583 391.051 233.583 -12104 -98.6894 372.266 -85.4933 -13239.8 GPRESSURE: 770800 900.611 119.785 142.263 -7.08293 387.76 40.4299 54.9794 69.5645 -1272.05 PRESSAVG: 770800 645.021 8.25158 117.481 8.25158 552.263 43.3633 101.632 48.8225 -1197.05 GPRESSAVG: 770800 645.509 10.889 113.726 -1.1669 554.451 33.6724 107.596 47.6098 -1197.51 ENERGY: 770800 6428.7692 12248.0817 5106.6334 260.5008 -113455.5900 1282.2476 2.6921 0.0000 35443.2266 -52683.4384 310.5315 -88126.6650 -52494.2131 311.2326 -12321.1047 5.4412 454809.5854 0.0775 0.8171 SMD 770900 -10.0476 -10.3625 2.06032 0 0 -305.105 PRESSURE: 770900 -11478 196.747 649.489 196.747 -12449.8 -425.2 644.273 -404.824 -13327.8 GPRESSURE: 770900 884.573 130.978 422.678 168.63 205.636 -296.019 110.105 -209.319 -1444.41 PRESSAVG: 770900 686.329 37.1497 99.6033 37.1497 530.274 36.18 90.9215 54.8489 -1205.56 GPRESSAVG: 770900 685.092 37.6806 98.2722 43.3959 528.253 41.8485 83.3619 60.8597 -1203.3 ENERGY: 770900 6532.3197 12187.5787 5039.7560 264.1485 -113089.9044 991.3110 2.1790 0.0000 35356.6816 -52715.9300 309.7733 -88072.6116 -52534.3233 310.6940 -12418.5158 -118.0671 456687.6464 3.6816 3.3482 SMD 771000 -10.4976 -10.2424 1.87176 0 0 -292.073 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 771000 -11432.3 -116.404 312.353 -116.404 -11897.7 218.328 296.606 232.81 -13435.2 GPRESSURE: 771000 712.126 14.1533 368.162 -28.7489 545.053 27.2982 167.803 331.259 -1231.39 PRESSAVG: 771000 703.387 8.3108 138.413 8.3108 546.119 -80.3963 125.28 -58.8856 -1211.77 GPRESSAVG: 771000 698.932 11.7466 141.047 7.95487 540.639 -89.6228 127.395 -55.9168 -1210.77 TIMING: 771000 CPU: 17920.4, 0.0231964/step Wall: 17920.4, 0.0231964/step, 33.6927 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 771000 6434.8668 12278.2417 5094.0942 239.7330 -113353.9086 1159.8389 3.1411 0.0000 35448.2466 -52695.7464 310.5755 -88143.9930 -52515.9457 310.9614 -12255.0687 8.5951 455536.2399 12.5798 9.6013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 771000 WRITING COORDINATES TO DCD FILE AT STEP 771000 WRITING COORDINATES TO RESTART FILE AT STEP 771000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 771000 FINISHED WRITING RESTART VELOCITIES SMD 771100 -10.3231 -10.5173 2.26487 0 0 -319.455 PRESSURE: 771100 -11165.5 -207.142 134.038 -207.142 -11543.3 125.993 113.862 122.196 -13070.2 GPRESSURE: 771100 969.087 -108.36 -39.3831 -57.3591 575.905 85.339 124.613 199.751 -911.354 PRESSAVG: 771100 639.625 -26.5085 117.399 -26.5085 625.565 87.2706 97.8995 92.3244 -1141.48 GPRESSAVG: 771100 649.194 -24.1894 120.532 -22.5357 621.897 102.116 97.2561 83.2472 -1142.63 ENERGY: 771100 6343.7320 12346.2869 5083.4640 268.1073 -113324.6540 1170.0630 1.9367 0.0000 35419.1162 -52691.9480 310.3203 -88111.0642 -52507.5221 311.1984 -11926.3229 211.2124 454951.3598 41.2360 42.8198 SMD 771200 -10.5109 -10.5578 2.20589 0 0 -315.427 PRESSURE: 771200 -11761 269.691 134.696 269.691 -11832.6 90.7807 124.034 90.0569 -13128 GPRESSURE: 771200 287.172 194.584 172.473 269.372 444.466 244.757 55.8399 271.67 -1140.09 PRESSAVG: 771200 572.497 -6.31987 155.444 -6.31987 430.041 57.0167 141.448 50.3752 -1073.79 GPRESSAVG: 771200 570.659 -12.3263 145.014 -4.83818 430.176 55.3106 153.784 53.3073 -1073.98 ENERGY: 771200 6548.8719 12170.9114 5066.1994 241.7732 -113149.3663 1149.4848 1.5062 0.0000 35347.4102 -52623.2092 309.6920 -87970.6194 -52443.2068 310.3257 -12240.5527 -136.1499 456307.5741 -23.7513 -24.3807 SMD 771300 -10.76 -10.6289 2.37239 0 0 -327.065 PRESSURE: 771300 -11789.3 -36.8901 236.602 -36.8901 -11397.4 236.398 226.414 242.049 -13650.5 GPRESSURE: 771300 245.573 -9.28587 264.256 -27.6452 761.803 116.658 375.507 83.6825 -1532.17 PRESSAVG: 771300 701.774 -15.3557 30.6356 -15.3557 488.515 80.069 18.7757 81.058 -1093.6 GPRESSAVG: 771300 704.982 -17.5384 38.7844 -8.59415 495.964 71.9711 -2.68193 75.3162 -1090.56 ENERGY: 771300 6429.3218 12285.7983 5010.5936 250.7881 -113261.4335 1194.8892 2.2020 0.0000 35391.6964 -52696.1442 310.0800 -88087.8406 -52507.6763 311.0938 -12279.0607 -174.9309 456311.6607 32.2304 36.7941 SMD 771400 -10.3507 -10.5611 2.01307 0 0 -302.169 PRESSURE: 771400 -11192.3 -14.4517 246.441 -14.4517 -11732 19.632 235.584 18.2995 -13171.2 GPRESSURE: 771400 763.303 -53.1967 461.25 2.26832 482.429 98.3835 126.718 243.588 -1085.93 PRESSAVG: 771400 661.651 -67.9017 124.92 -67.9017 460.13 90.9984 116.373 92.096 -1228.71 GPRESSAVG: 771400 660.302 -65.593 118.658 -76.2989 453.989 88.4439 127.496 90.7444 -1231.64 ENERGY: 771400 6392.0375 12217.9566 5067.4948 250.3969 -113150.1180 1143.3681 1.6287 0.0000 35415.2150 -52662.0203 310.2861 -88077.2353 -52478.7222 310.5124 -12031.8409 53.2655 456449.6825 -35.6433 -39.1150 SMD 771500 -10.5779 -10.81 2.2545 0 0 -319.013 PRESSURE: 771500 -10972.8 -382.625 -221.069 -382.625 -11574 60.584 -224.384 57.1061 -12777.7 GPRESSURE: 771500 1024.37 -175.592 -110.132 -254.92 999.88 137.73 -95.3373 91.3964 -664.681 PRESSAVG: 771500 716.691 -38.6073 81.5179 -38.6073 384.03 102.065 78.0746 97.4748 -1101.28 GPRESSAVG: 771500 710.09 -42.677 90.0697 -30.831 390.147 105.622 70.8774 108.129 -1094.13 ENERGY: 771500 6457.9128 12301.2262 5070.1700 236.2418 -113167.3958 1195.2143 1.2580 0.0000 35229.9117 -52675.4610 308.6626 -87905.3727 -52494.8115 310.7747 -11774.8101 453.1914 454811.7184 -0.1856 2.0344 SMD 771600 -10.5935 -10.6943 2.24818 0 0 -318.643 PRESSURE: 771600 -11816.4 -38.0989 103.296 -38.0989 -12481.4 346.26 111.063 347.784 -13642.2 GPRESSURE: 771600 4.54715 98.8223 39.732 -43.1707 -234.416 219.628 35.7832 253.547 -1653.12 PRESSAVG: 771600 706.077 -45.5238 74.9718 -45.5238 420.691 175.929 79.7649 175.625 -1081.09 GPRESSAVG: 771600 705.225 -42.7197 66.7458 -59.4921 417.827 181.198 79.9478 165.792 -1079.24 ENERGY: 771600 6416.5449 12279.3301 5020.3100 256.8700 -112765.7404 597.2749 1.8390 0.0000 35422.4264 -52771.1450 310.3493 -88193.5714 -52581.5018 310.4347 -12646.6697 -627.6618 455758.0805 15.2273 14.6038 SMD 771700 -10.8611 -10.6548 2.30003 0 0 -322.315 PRESSURE: 771700 -11275 -56.7555 211.038 -56.7555 -11909 245.714 208.056 257.288 -13524.2 GPRESSURE: 771700 791.91 5.76038 -30.026 -10.1241 447.413 34.0364 -38.6004 168.38 -1148.92 PRESSAVG: 771700 632.092 7.20097 67.537 7.20097 499.956 190.282 67.4919 200.497 -1103.58 GPRESSAVG: 771700 635.508 9.10078 63.7136 8.05745 506.656 185.761 79.5234 206.543 -1108.94 ENERGY: 771700 6383.1125 12277.6346 5031.9832 264.5750 -113159.6908 1072.1968 0.9423 0.0000 35222.6218 -52906.6246 308.5987 -88129.2464 -52718.8761 310.2940 -12236.0793 30.1355 454428.2963 9.4881 11.0735 SMD 771800 -10.9755 -10.1884 2.32438 0 0 -324.076 PRESSURE: 771800 -11181 -199.965 53.3765 -199.965 -11681.3 319.109 42.0119 321.33 -13582.9 GPRESSURE: 771800 865.781 -113.74 107.94 -91.0484 704.006 211.384 0.658093 -15.6769 -1053.11 PRESSAVG: 771800 765.647 -9.7686 75.7884 -9.7686 465.647 111.993 68.2624 117.651 -1275.16 GPRESSAVG: 771800 767.691 -7.06667 80.8619 -16.2042 459.391 129.238 68.9007 117.565 -1270.49 ENERGY: 771800 6342.7204 12292.6077 5045.8854 264.8449 -113283.9273 1270.4046 1.2153 0.0000 35158.5143 -52907.7346 308.0370 -88066.2489 -52726.1355 309.4702 -12148.3982 172.2271 455118.6116 -14.6224 -14.4682 SMD 771900 -11.0834 -10.4775 2.0764 0 0 -306.917 PRESSURE: 771900 -11853.8 -481.413 176.596 -481.413 -11848 51.6793 166.186 58.7957 -12968.8 GPRESSURE: 771900 524.312 -145.645 155.421 -72.862 593.997 -117.977 10.1483 -148.632 -793.797 PRESSAVG: 771900 649.184 -49.2979 -57.1488 -49.2979 488.993 -22.4806 -68.1296 -15.5538 -1086.7 GPRESSAVG: 771900 648.537 -55.433 -55.2681 -33.9681 488.736 -35.7728 -64.6453 -10.1654 -1090.3 ENERGY: 771900 6380.9957 12123.6937 5049.7144 242.6425 -113498.0642 1349.8537 1.8285 0.0000 35409.9402 -52939.3954 310.2399 -88349.3356 -52751.9326 309.4132 -12223.5260 108.1706 454166.8503 17.1586 15.6581 SMD 772000 -10.9699 -10.0198 1.74501 0 0 -283.962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 772000 -11657.9 -235.021 -114.735 -235.021 -11868.8 -136.47 -128.437 -134.055 -13355 GPRESSURE: 772000 527.135 0.18975 127.548 -123.57 676.869 -93.6078 -61.6873 -213.766 -973.697 PRESSAVG: 772000 713.213 -89.725 47.4466 -89.725 420.075 54.5953 37.5173 59.137 -1171.5 GPRESSAVG: 772000 712.698 -78.5098 55.3148 -98.8415 416.231 55.637 22.9172 51.6363 -1171.99 TIMING: 772000 CPU: 17943.6, 0.0232176/step Wall: 17943.6, 0.0232176/step, 33.7171 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 772000 6380.6228 12247.9815 5043.3464 227.8069 -113480.2085 1219.2959 2.8074 0.0000 35376.2278 -52982.1199 309.9445 -88358.3477 -52797.5187 310.3730 -12293.9150 76.7690 454020.5121 -12.7362 -14.3538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 772000 WRITING COORDINATES TO DCD FILE AT STEP 772000 WRITING COORDINATES TO RESTART FILE AT STEP 772000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 772000 FINISHED WRITING RESTART VELOCITIES SMD 772100 -11.0319 -10.4106 1.82152 0 0 -289.347 PRESSURE: 772100 -11871.3 -283.623 12.6641 -283.623 -12370.8 -467.677 -0.525589 -464.559 -13173.1 GPRESSURE: 772100 262.735 -182.794 60.2253 -274.345 132.617 -210.769 185.311 -145.446 -1135.58 PRESSAVG: 772100 626.517 -27.3309 66.6326 -27.3309 483.834 5.85375 50.8431 10.8399 -1139.26 GPRESSAVG: 772100 620.292 -48.3016 60.2388 -18.8259 485.365 10.5036 54.6044 12.343 -1139.95 ENERGY: 772100 6391.0209 12229.6466 5053.5434 252.6724 -113024.2632 821.2802 6.2578 0.0000 35257.2080 -53012.6339 308.9017 -88269.8419 -52818.3935 308.8214 -12471.7350 -246.7426 455149.7224 -9.6381 -11.4297 SMD 772200 -10.5222 -10.1129 2.0378 0 0 -304.443 PRESSURE: 772200 -11656.8 -134.916 -490.058 -134.916 -11735 -175.22 -497.511 -169.069 -13277.2 GPRESSURE: 772200 308.69 62.2155 -270.606 168.164 312.564 -63.7813 -150.301 -15.7592 -1152.34 PRESSAVG: 772200 596.256 54.9705 -100.64 54.9705 489.83 25.3993 -110.354 28.8783 -1042.87 GPRESSAVG: 772200 596.193 55.5777 -105.947 54.6091 485.768 22.0079 -99.4046 25.1872 -1046.28 ENERGY: 772200 6292.7845 12313.5331 5077.6039 240.5383 -113157.3625 1074.9266 5.0916 0.0000 35136.8838 -53016.0008 307.8475 -88152.8846 -52829.6914 309.4471 -12223.0089 -177.0300 454720.3982 14.4047 11.8923 LDB: ============= START OF LOAD BALANCING ============== 17992.7 LDB: ============== END OF LOAD BALANCING =============== 17992.7 SMD 772300 -10.849 -10.5206 1.8915 0 0 -294.348 PRESSURE: 772300 -11390.6 -412.913 8.52611 -412.913 -11373.8 301.768 -1.60478 295.699 -12958.7 GPRESSURE: 772300 753.488 -32.4315 134.707 -331.964 822.449 179.37 165.779 203.532 -658.475 PRESSAVG: 772300 620.653 -89.8778 26.8243 -89.8778 505.954 127.094 20.4475 123.355 -1191.4 GPRESSAVG: 772300 624.101 -79.1206 34.0949 -97.4909 514.216 114.899 7.89024 135.186 -1178.93 ENERGY: 772300 6351.7339 12251.6689 5029.6331 232.3591 -113429.6277 1395.9588 2.9003 0.0000 35160.2763 -53005.0973 308.0525 -88165.3736 -52817.5995 308.6302 -11907.6846 305.8207 454590.6474 -21.5962 -13.5383 LDB: ============= START OF LOAD BALANCING ============== 17995 LDB: TIME 17995 LOAD: AVG 1.54227 MAX 1.59682 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25931 LDB: TIME 17995 LOAD: AVG 1.54227 MAX 1.59682 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25931 LDB: ============== END OF LOAD BALANCING =============== 17995 SMD 772400 -11.1579 -10.3032 2.04321 0 0 -304.958 PRESSURE: 772400 -11932 -105.361 -147.935 -105.361 -11805.7 214.435 -158.988 207.271 -13692.4 GPRESSURE: 772400 8.98163 131.437 9.50961 24.1769 433.88 30.0287 -19.8067 117.605 -1652.43 PRESSAVG: 772400 608.086 -183.342 -63.3262 -183.342 513.093 6.3948 -76.9762 -3.3347 -1089.5 GPRESSAVG: 772400 612.253 -190.471 -73.1876 -179.413 519.925 18.7117 -76.5644 -15.4862 -1102.48 ENERGY: 772400 6456.4655 12186.3713 5043.5802 227.9796 -112981.3493 873.2399 2.7107 0.0000 35189.6976 -53001.3045 308.3102 -88191.0021 -52818.5584 308.8609 -12476.7201 -403.1883 456058.3690 10.5608 9.8993 SMD 772500 -10.896 -10.2564 1.73407 0 0 -283.549 PRESSURE: 772500 -12085.9 89.6 -27.7986 89.6 -11775.2 80.3081 -36.7299 81.8789 -13779.3 GPRESSURE: 772500 122.325 -272.309 -31.1684 -172.113 287.069 267.112 -10.3148 66.223 -1681.3 PRESSAVG: 772500 504.511 -81.7764 -56.5569 -81.7764 549.029 -21.3887 -66.1497 -26.0864 -1046.94 GPRESSAVG: 772500 497.401 -77.6721 -57.2696 -88.043 542.117 -9.33445 -68.4398 -25.4741 -1042.04 ENERGY: 772500 6412.7338 12305.2417 5055.4133 255.8563 -113011.6597 835.6507 2.0499 0.0000 35081.4358 -53063.2782 307.3617 -88144.7140 -52873.2893 308.9421 -12546.7972 -423.9675 456756.6818 2.2010 -0.8417 SMD 772600 -10.682 -10.4166 1.97018 0 0 -300.023 PRESSURE: 772600 -11308.2 -112.121 90.3194 -112.121 -10909 196.876 77.8296 192.088 -12896.1 GPRESSURE: 772600 1118.68 -134.093 -59.5193 -8.35921 1445.43 346.979 45.0231 333.281 -571.297 PRESSAVG: 772600 531.825 -34.7124 -116.38 -34.7124 568.527 31.3585 -127.582 28.9721 -1183.23 GPRESSAVG: 772600 539.058 -29.718 -110.183 -42.3121 565.537 24.3579 -114.844 37.4687 -1178.44 ENERGY: 772600 6355.1532 12251.5053 5058.0434 233.4956 -113675.1256 1441.7385 1.8089 0.0000 35362.1077 -52971.2729 309.8208 -88333.3807 -52787.1033 309.2358 -11704.4403 664.2710 454391.9813 -27.6276 -24.6167 SMD 772700 -10.1392 -10.2887 1.75561 0 0 -285.185 PRESSURE: 772700 -11101.2 -292.857 -340.743 -292.857 -11626.4 -282.41 -350.203 -284.285 -13219.6 GPRESSURE: 772700 992.676 -208.003 -281.894 -36.889 827.87 -89.8325 -286.171 -252.439 -1082.11 PRESSAVG: 772700 606.263 -44.6461 -63.6423 -44.6461 476.995 78.798 -72.3704 74.3923 -1184.82 GPRESSAVG: 772700 602.204 -47.0157 -58.7288 -33.8136 474.8 72.6454 -74.0461 63.2273 -1188.06 ENERGY: 772700 6395.7072 12227.9602 5052.4937 243.1725 -113415.4021 1260.7735 1.6158 0.0000 35226.4028 -53007.2762 308.6318 -88233.6790 -52826.9432 309.2569 -11982.3809 246.1445 454972.7997 -33.8536 -37.0196 SMD 772800 -10.2419 -10.4696 1.6704 0 0 -279.334 PRESSURE: 772800 -11591.9 -486.671 -60.2115 -486.671 -11823.4 60.3179 -58.5228 52.8817 -12960.9 GPRESSURE: 772800 859.341 -332.635 93.8018 -312.199 630.527 137.806 154.536 296.425 -651.623 PRESSAVG: 772800 664.284 -99.444 -145.341 -99.444 516.272 53.2742 -147.335 46.6533 -1102.86 GPRESSAVG: 772800 661.096 -101.293 -147.832 -98.7793 517.03 53.3017 -157.197 42.5766 -1109.27 ENERGY: 772800 6424.4845 12203.3263 5040.8739 241.6353 -113490.0211 1256.1344 3.1191 0.0000 35356.3312 -52964.1163 309.7702 -88320.4475 -52781.9666 309.5663 -12125.3807 279.4151 454163.7903 25.8969 22.9514 SMD 772900 -10.3408 -10.4005 1.55208 0 0 -271.182 PRESSURE: 772900 -11452.6 218.477 -437.201 218.477 -12086 -249.1 -432.068 -258.526 -12870.8 GPRESSURE: 772900 832.067 143.89 -404.361 169.963 238.622 -209.349 -182.214 -244.953 -1032.78 PRESSAVG: 772900 612.776 -14.9288 -47.5163 -14.9288 482.464 -5.18211 -41.4351 -10.2542 -1091.21 GPRESSAVG: 772900 627.065 -22.6824 -46.8612 -11.0179 480.316 -17.9346 -35.3075 -8.30887 -1093.32 ENERGY: 772900 6335.1310 12202.8131 5046.9771 261.6539 -113431.2062 1363.3130 2.1210 0.0000 35125.7055 -53093.4916 307.7496 -88219.1971 -52904.6029 308.0066 -12136.4610 12.6366 455023.2878 1.3434 4.6871 SMD 773000 -10.5816 -10.6341 1.85124 0 0 -292.037 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 773000 -11569.4 -34.9904 -246.138 -34.9904 -12065.9 231.795 -251.419 214.869 -13336.1 GPRESSURE: 773000 654.576 -4.65747 -43.6843 12.0427 348.831 135.838 88.0278 34.253 -1365.03 PRESSAVG: 773000 659.896 32.6731 -170.13 32.6731 464.169 116.521 -170.878 102.891 -1132.29 GPRESSAVG: 773000 657.409 34.5932 -173.49 27.3138 457.255 118.999 -170.624 115.893 -1123.1 TIMING: 773000 CPU: 17966.9, 0.0233472/step Wall: 17966.9, 0.0233472/step, 33.8988 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 773000 6482.6284 12206.8098 5027.9838 241.8786 -113436.3758 1190.5634 1.7515 0.0000 35339.2994 -52945.4609 309.6210 -88284.7603 -52762.1483 309.8378 -12323.7799 -120.5414 454702.3099 -2.7432 -2.8125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 773000 WRITING COORDINATES TO DCD FILE AT STEP 773000 WRITING COORDINATES TO RESTART FILE AT STEP 773000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 773000 FINISHED WRITING RESTART VELOCITIES SMD 773100 -10.4155 -10.4547 1.94317 0 0 -298.494 PRESSURE: 773100 -12296.2 -88.1825 -60.8403 -88.1825 -12054.4 454.658 -65.3216 457.743 -13161 GPRESSURE: 773100 308.859 69.0654 119.812 -229.562 389.842 375.814 -65.2361 275.877 -1239.18 PRESSAVG: 773100 578.701 125.54 -127.493 125.54 584.674 180.753 -133.267 176.28 -1095.86 GPRESSAVG: 773100 572.272 135.096 -129.083 125.032 589.184 198.912 -139.543 163.231 -1096.65 ENERGY: 773100 6458.6901 12330.2469 5007.5215 284.1461 -113523.9229 1091.6000 1.3817 0.0000 35454.3852 -52895.9513 310.6293 -88350.3366 -52714.8236 310.6049 -12503.8631 -180.1594 454845.7726 22.5041 21.6012 SMD 773200 -10.6666 -10.1923 2.1836 0 0 -315.268 PRESSURE: 773200 -11396.5 -137.511 -110.964 -137.511 -11406.4 -125.037 -115.51 -111.722 -12897.4 GPRESSURE: 773200 757.431 -49.3052 -22.1032 0.068548 591.682 -151.732 8.93421 31.3338 -899.375 PRESSAVG: 773200 542.38 50.465 -10.8107 50.465 415.378 8.06734 -13.4628 16.7842 -1036.51 GPRESSAVG: 773200 541.968 37.4806 -5.86101 59.46 423.041 5.20421 -11.1332 35.115 -1040.68 ENERGY: 773200 6348.0525 12257.6673 5049.3193 248.3285 -113714.0958 1444.2483 2.2294 0.0000 35340.0040 -53024.2464 309.6271 -88364.2504 -52836.3431 310.3213 -11900.1102 149.9123 454617.8636 -26.2519 -25.2253 SMD 773300 -10.8269 -10.6098 1.80826 0 0 -289.259 PRESSURE: 773300 -11549.3 -28.4024 -137.152 -28.4024 -11384.9 -144.761 -141.104 -139.164 -13307 GPRESSURE: 773300 649.476 75.9303 -77.4326 186.128 691.437 85.4041 137.326 56.4309 -1274.09 PRESSAVG: 773300 695.392 12.687 89.3526 12.687 583.944 53.7364 84.6427 61.9271 -1223.32 GPRESSAVG: 773300 685.957 22.9671 86.0915 5.4273 582.828 55.2321 87.6439 63.6674 -1223.24 ENERGY: 773300 6373.4895 12127.0424 5039.1281 249.0232 -113314.3860 1309.5907 1.3700 0.0000 35246.1741 -52968.5680 308.8051 -88214.7421 -52777.2702 309.5636 -12080.4050 22.2739 454826.5766 18.6711 15.1827 SMD 773400 -10.5116 -10.4313 2.13121 0 0 -311.767 PRESSURE: 773400 -10921.3 348.224 -209.518 348.224 -11682.5 156.043 -217.172 164.663 -13523.2 GPRESSURE: 773400 1045.29 265.935 -178.384 168.677 669.594 302.657 -220.247 197.636 -1289.4 PRESSAVG: 773400 684.972 113.112 14.0213 113.112 590.828 -15.5086 12.0162 -7.37318 -1212.12 GPRESSAVG: 773400 693.755 115.854 13.4489 108.835 589.128 -13.0944 11.7812 -18.0744 -1208.93 ENERGY: 773400 6356.3512 12323.2072 5046.9123 265.2646 -113565.0085 1322.3028 1.5163 0.0000 35268.6088 -52980.8453 309.0016 -88249.4541 -52793.5115 309.3416 -12042.3496 141.8297 454804.6395 21.2261 24.6498 SMD 773500 -10.731 -10.3721 2.40213 0 0 -330.66 PRESSURE: 773500 -11373 118.948 -25.5387 118.948 -11070.5 93.2875 -34.9245 94.494 -13325.6 GPRESSURE: 773500 375.306 288.467 -29.6425 149.837 1091 188.461 -14.4593 227.557 -1112.51 PRESSAVG: 773500 573.236 62.8066 98.2656 62.8066 664.993 94.6228 91.0407 101.47 -1251.78 GPRESSAVG: 773500 573.461 50.3922 104.689 64.7874 667.32 88.805 84.3201 98.6838 -1257.32 ENERGY: 773500 6443.0942 12351.8312 4962.2538 233.6502 -113366.9408 1335.8779 1.9353 0.0000 35168.2744 -52870.0237 308.1225 -88038.2981 -52685.7270 309.2604 -11923.0059 117.9300 455011.6446 -4.5161 -5.5118 SMD 773600 -10.7882 -10.208 1.99787 0 0 -302.641 PRESSURE: 773600 -12045.8 126.822 -72.4336 126.822 -11533.7 -55.0091 -81.2338 -59.1999 -13283.4 GPRESSURE: 773600 145.748 104.507 -81.3569 31.7022 484.6 -72.6342 -92.7202 100.13 -1323.99 PRESSAVG: 773600 551.99 75.0205 93.4106 75.0205 642.887 129.043 83.661 128.156 -1176.5 GPRESSAVG: 773600 551.961 86.1772 78.2474 73.0286 638.301 128.939 82.2044 126.703 -1171.43 ENERGY: 773600 6380.1146 12293.6153 5054.1205 243.6387 -112987.6322 856.0721 1.5319 0.0000 35368.8345 -52789.7046 309.8797 -88158.5391 -52605.8458 310.3244 -12287.6117 -231.2127 457190.5248 6.1269 6.2762 SMD 773700 -10.6434 -9.98836 2.87143 0 0 -363.405 PRESSURE: 773700 -11135.7 113.717 218.768 113.717 -11349.5 155 203.68 161.995 -13218.4 GPRESSURE: 773700 1079.4 106.217 317.255 87.6113 819.929 11.5111 162.978 -107.704 -1193.37 PRESSAVG: 773700 462.523 -19.8357 136.407 -19.8357 682.228 126.427 125.556 127.85 -1244.73 GPRESSAVG: 773700 467.808 -17.2392 137.961 -21.0084 682.706 115.793 134.343 128.882 -1244.35 ENERGY: 773700 6427.0356 12308.7763 4994.9233 262.4747 -113462.4446 1298.6275 2.6913 0.0000 35419.8088 -52748.1072 310.3263 -88167.9160 -52561.9773 309.8326 -11901.1967 235.3187 454941.6371 -33.3250 -31.2778 SMD 773800 -10.3185 -10.1379 2.24177 0 0 -319.726 PRESSURE: 773800 -11673.6 -198.694 125.295 -198.694 -11648.4 363.381 113.637 366.15 -13695.5 GPRESSURE: 773800 184.094 -313.339 80.3504 -177.618 359.895 77.338 -156.003 307.302 -1543.86 PRESSAVG: 773800 452.706 -62.8633 -7.26922 -62.8633 717.631 145.472 -22.9105 147.049 -1211.82 GPRESSAVG: 773800 455.986 -77.1793 8.85529 -46.0799 717.805 160.171 -22.9015 140.45 -1210.51 ENERGY: 773800 6486.6741 12297.3769 5065.3550 222.4941 -113286.4676 1037.1765 2.4668 0.0000 35378.8883 -52796.0358 309.9678 -88174.9241 -52611.5277 311.0535 -12339.1557 -333.2904 454518.6628 -13.8262 -12.2390 SMD 773900 -10.131 -10.5285 2.27875 0 0 -322.365 PRESSURE: 773900 -11690 -26.4276 170.531 -26.4276 -11904.9 235.127 161.725 234.115 -14173 GPRESSURE: 773900 478.235 -107.481 24.323 9.0883 602.739 56.4048 -89.5534 309.393 -1712.62 PRESSAVG: 773900 613.472 -53.331 109.245 -53.331 593.972 143.041 96.8963 140.104 -1187.72 GPRESSAVG: 773900 606.778 -33.9336 102.173 -60.8598 601.433 149.167 93.5325 147.021 -1184.88 ENERGY: 773900 6499.2340 12191.0154 5036.4558 269.9936 -113087.9343 1011.0054 1.8852 0.0000 35338.1589 -52740.1861 309.6110 -88078.3450 -52551.5903 311.0378 -12589.2822 -210.5499 455386.4799 6.5736 7.7785 SMD 774000 -10.1214 -10.0511 2.37337 0 0 -329.009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 774000 -11455.5 664.512 206.077 664.512 -12323 252.133 198.981 244.119 -13757.5 GPRESSURE: 774000 807.343 277.747 70.8923 286.18 -8.91624 54.4475 137.678 204.389 -1716.4 PRESSAVG: 774000 763.294 41.6753 40.8915 41.6753 529.738 85.8384 29.2659 84.5097 -1249.92 GPRESSAVG: 774000 756.536 34.5062 35.4009 36.9606 537.367 79.5072 32.3049 77.8626 -1249.93 TIMING: 774000 CPU: 17990.3, 0.0233749/step Wall: 17990.3, 0.0233749/step, 33.9326 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 774000 6522.8614 12320.6708 5054.7474 257.7164 -113496.5469 1289.8289 1.3833 0.0000 35299.1625 -52750.1763 309.2693 -88049.3387 -52567.9783 310.8538 -12511.9886 -305.9899 455227.5780 14.3714 14.6579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 774000 WRITING COORDINATES TO DCD FILE AT STEP 774000 WRITING COORDINATES TO RESTART FILE AT STEP 774000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 774000 FINISHED WRITING RESTART VELOCITIES SMD 774100 -10.6709 -10.1446 2.30986 0 0 -324.666 PRESSURE: 774100 -11026 -71.3689 415.71 -71.3689 -11976.1 485.09 424.859 484.795 -12997.6 GPRESSURE: 774100 1159.02 -34.65 266.36 -200.727 489.135 380.556 254.132 395.624 -1001.6 PRESSAVG: 774100 681.082 52.2419 120.431 52.2419 415.833 189.66 122.51 184.402 -1191.48 GPRESSAVG: 774100 685.474 49.6399 114.646 55.7084 406.923 181.84 129.425 195.103 -1202.97 ENERGY: 774100 6401.7366 12310.4513 5036.8009 221.8900 -113470.0043 1320.3652 1.7464 0.0000 35322.3162 -52854.6976 309.4722 -88177.0138 -52673.2175 309.9725 -11999.8965 215.5182 454236.6816 -31.5211 -36.8587 SMD 774200 -10.2335 -10.5283 2.22574 0 0 -318.891 PRESSURE: 774200 -11442.2 -285.348 112.253 -285.348 -11984.1 477.307 103.465 480.287 -13025.7 GPRESSURE: 774200 991.755 -176.11 21.098 -129.14 686.245 295.266 121.257 421.235 -900.956 PRESSAVG: 774200 771.18 -20.1386 86.865 -20.1386 438.364 195.427 86.1095 198.657 -1113.79 GPRESSAVG: 774200 769.601 -17.8785 95.8808 -24.4383 432.446 198.663 80.5047 195.2 -1108.03 ENERGY: 774200 6462.6491 12276.1539 5004.9434 224.9079 -113236.3678 1153.7434 1.9556 0.0000 35383.2330 -52728.7815 310.0059 -88112.0145 -52550.4169 310.5771 -12150.6652 259.0145 453826.8462 31.9172 31.3405 SMD 774300 -10.3287 -10.2721 2.21653 0 0 -318.32 PRESSURE: 774300 -11183.4 -240.707 221 -240.707 -12114 624.825 200.159 625.53 -13604.8 GPRESSURE: 774300 727.51 91.0433 40.2262 48.5059 462.848 419.257 179.181 445.604 -1383.58 PRESSAVG: 774300 725.091 -88.831 88.1187 -88.831 359.833 144.274 75.0214 144.052 -1099.4 GPRESSAVG: 774300 720.632 -92.7438 80.8592 -92.2249 356.996 139.648 69.0577 145.8 -1091.16 ENERGY: 774300 6433.0896 12317.1722 5057.2727 255.7026 -113386.8706 1161.9323 3.2305 0.0000 35421.3730 -52737.0976 310.3400 -88158.4706 -52547.3292 310.3231 -12300.7145 -64.4081 454255.9854 -4.8241 -4.5090 SMD 774400 -10.6025 -10.3175 2.31115 0 0 -324.964 PRESSURE: 774400 -10436.7 -209.274 617.381 -209.274 -11478.2 75.1105 598.264 82.2399 -12948.3 GPRESSURE: 774400 1296.78 36.1747 427.618 -91.9811 1034.05 106.259 444.858 113.008 -835.724 PRESSAVG: 774400 627.561 -77.6117 71.3881 -77.6117 470.525 194.526 51.1324 195.492 -1142.21 GPRESSAVG: 774400 626.603 -71.3342 70.9982 -73.8725 483.24 202.687 59.4876 192.322 -1156.55 ENERGY: 774400 6459.3919 12396.9920 5043.6966 248.4006 -113623.2967 1375.0532 2.2342 0.0000 35379.5488 -52717.9794 309.9736 -88097.5282 -52536.1465 310.9289 -11621.0381 498.3693 454307.4192 -14.7079 -15.5688 SMD 774500 -10.2985 -10.5865 2.08331 0 0 -309.203 PRESSURE: 774500 -11729 -426.36 224.96 -426.36 -11782.6 224.719 219.116 230.816 -13642.4 GPRESSURE: 774500 291.789 -113.819 242.83 -405 426.001 148.789 266.042 329.85 -1621.59 PRESSAVG: 774500 686.986 -78.512 109.711 -78.512 503.695 164.118 97.1938 171.457 -1127.55 GPRESSAVG: 774500 690.23 -78.2639 118.161 -78.9031 498.687 161.809 86.0438 159.477 -1129.33 ENERGY: 774500 6444.4579 12214.6854 5000.6727 240.7443 -113417.6294 1079.5038 0.7892 0.0000 35708.8868 -52727.8895 312.8591 -88436.7762 -52536.1032 311.1150 -12384.6334 -301.2650 454653.0538 21.0445 19.8625 SMD 774600 -10.3132 -10.372 2.22637 0 0 -319.212 PRESSURE: 774600 -11395.3 144.099 303.544 144.099 -11920.2 228.376 303.705 222.689 -13122.5 GPRESSURE: 774600 927.67 264.164 317.84 2.92138 728.766 63.2878 428.247 93.1065 -1126.91 PRESSAVG: 774600 647.927 -48.339 111.486 -48.339 490.051 106.017 108.748 108.73 -1212.53 GPRESSAVG: 774600 657.358 -65.2528 114.12 -43.8552 487.944 101.613 119.115 126.278 -1214.03 ENERGY: 774600 6543.0211 12113.7572 4987.6480 254.4639 -113052.4447 1026.6854 0.4735 0.0000 35424.0787 -52702.3170 310.3637 -88126.3957 -52522.3806 310.7790 -12145.9890 176.5077 455755.8553 -24.8517 -22.9077 SMD 774700 -10.6744 -9.95303 1.97537 0 0 -301.842 PRESSURE: 774700 -11487.2 -216.991 401.807 -216.991 -11744.8 239.341 394.947 231.405 -13309.9 GPRESSURE: 774700 832.072 -208.555 269.351 -105.54 688.404 245.108 377.827 326.77 -1338.47 PRESSAVG: 774700 634.731 29.2685 154.407 29.2685 348.523 90.9476 150.124 85.1677 -1043.7 GPRESSAVG: 774700 629.604 39.5994 144.556 27.3104 351.087 96.9708 139.028 90.895 -1036.15 ENERGY: 774700 6429.2515 12358.6304 5066.7855 244.5618 -113352.6244 1162.5083 1.9986 0.0000 35383.3452 -52705.5432 310.0069 -88088.8884 -52521.4414 310.6786 -12180.6431 60.6701 455012.7438 -20.1484 -18.4881 SMD 774800 -10.5078 -10.3816 1.86872 0 0 -294.502 PRESSURE: 774800 -11859.6 -176.477 66.3024 -176.477 -11784.2 424.868 58.4375 421.679 -13572.8 GPRESSURE: 774800 391.945 31.5642 -39.6902 -56.248 603.5 317.351 211.493 329.876 -1635.42 PRESSAVG: 774800 573.424 -31.8953 173.804 -31.8953 506.518 153.694 165.928 146.696 -1170.93 GPRESSAVG: 774800 571.703 -23.7756 179.934 -33.8885 510.673 153.713 167.968 141.302 -1174.94 ENERGY: 774800 6451.6762 12255.3305 4986.1066 262.9735 -113428.2511 1171.1292 1.0861 0.0000 35566.9617 -52732.9872 311.6156 -88299.9488 -52545.0259 311.2300 -12405.5249 -213.3237 455333.5410 -30.3297 -30.8551 SMD 774900 -10.1765 -10.5057 2.25851 0 0 -321.654 PRESSURE: 774900 -11386.9 -106.09 235.756 -106.09 -11858.3 358.472 231.704 362.45 -13221 GPRESSURE: 774900 805.432 24.9794 55.2681 -149.977 615.815 269.452 301.502 322.258 -1137.06 PRESSAVG: 774900 701.305 16.7869 94.4019 16.7869 527.671 42.7073 86.217 44.4278 -1114.22 GPRESSAVG: 774900 694.114 10.6858 89.9096 12.2627 526.885 41.5509 89.7311 42.5846 -1115.8 ENERGY: 774900 6385.1176 12327.4979 5048.5953 260.6206 -113345.5705 1147.5187 0.4225 0.0000 35390.9634 -52784.8344 310.0736 -88175.7978 -52600.5048 311.2069 -12155.3826 94.7296 456546.0714 38.2516 35.0675 SMD 775000 -10.3719 -10.3848 2.02087 0 0 -305.212 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 775000 -11572.2 36.4278 -221.571 36.4278 -11788.6 -78.4701 -226.362 -79.7108 -13522.5 GPRESSURE: 775000 818.892 -28.2034 -5.77861 -172.276 774.007 -112.565 -19.4504 -48.4415 -1293.36 PRESSAVG: 775000 540.075 -5.90452 18.5404 -5.90452 437.159 81.6854 17.1843 79.2994 -1055.82 GPRESSAVG: 775000 549.319 -5.88348 19.7534 -7.52381 430.25 86.2538 16.9543 86.1848 -1052.94 TIMING: 775000 CPU: 18013.5, 0.0232185/step Wall: 18013.5, 0.0232185/step, 33.699 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 775000 6489.2405 12315.8637 5055.2098 253.8153 -113738.2312 1418.1807 0.7321 0.0000 35418.6773 -52786.5117 310.3164 -88205.1890 -52599.3285 309.9045 -12294.4234 99.8478 455357.7366 -26.1966 -24.4581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 775000 WRITING COORDINATES TO DCD FILE AT STEP 775000 WRITING COORDINATES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART VELOCITIES SMD 775100 -10.8128 -10.0892 2.14507 0 0 -313.911 PRESSURE: 775100 -12082.9 -224.157 175.526 -224.157 -12147.8 176.93 175.777 169.073 -12897.1 GPRESSURE: 775100 398.994 25.897 175.216 151.614 162.161 102.809 186.146 34.8979 -1204.16 PRESSAVG: 775100 675.943 -55.2979 -62.6748 -55.2979 422.771 81.916 -65.1991 77.9751 -1146.88 GPRESSAVG: 775100 682.877 -54.7274 -68.1792 -40.7405 421.563 83.816 -63.2068 68.7148 -1151.92 ENERGY: 775100 6440.3088 12365.9879 5117.6579 253.4555 -113392.7855 1268.3431 0.6751 0.0000 35235.3544 -52711.0028 308.7103 -87946.3572 -52522.6120 310.3747 -12375.9524 -214.3345 456540.8143 -16.0540 -15.8255 SMD 775200 -10.404 -10.2653 1.7918 0 0 -289.436 PRESSURE: 775200 -11853.3 -332.861 -129.728 -332.861 -12173 227.588 -131.94 211.93 -12958.1 GPRESSURE: 775200 490.814 125.723 -35.815 -121.802 343.681 148.896 -49.3677 242.899 -1233.14 PRESSAVG: 775200 643.885 -13.3147 -65.7007 -13.3147 424.211 62.0653 -68.3543 51.308 -1011.02 GPRESSAVG: 775200 630.455 -9.26878 -51.312 -25.1607 436.3 57.9339 -76.7252 53.2783 -1006.58 ENERGY: 775200 6496.9268 12360.7941 5051.0258 261.9820 -113671.4850 1358.3607 1.6634 0.0000 35435.7063 -52705.0259 310.4656 -88140.7322 -52523.3711 310.6988 -12328.1323 -132.8804 456667.7094 19.0257 20.0600 SMD 775300 -10.3339 -10.6076 1.60918 0 0 -276.817 PRESSURE: 775300 -11570.6 -255.103 -140.088 -255.103 -12246.9 23.4525 -143.311 3.64932 -12815.4 GPRESSURE: 775300 970.636 30.4325 59.2062 -1.52081 368.709 4.23179 -141.141 -30.3945 -950.291 PRESSAVG: 775300 701.579 -0.0422826 10.6818 -0.0422827 407.814 46.2132 10.1335 27.4767 -1079.32 GPRESSAVG: 775300 699.587 -7.97529 2.02738 1.07025 402.444 44.633 2.20965 33.028 -1072.48 ENERGY: 775300 6423.4840 12480.9114 5044.3197 243.6511 -113426.9977 1248.0552 2.3008 0.0000 35281.5645 -52702.7110 309.1151 -87984.2755 -52517.8643 310.8523 -12210.9504 129.6850 456569.3391 10.0251 9.8489 SMD 775400 -10.4506 -10.2296 1.80438 0 0 -290.449 PRESSURE: 775400 -11534.3 -230.88 227.946 -230.88 -12201.5 38.6523 222.255 19.7344 -13303.7 GPRESSURE: 775400 508.091 -224.197 227.474 -98.2996 -53.7125 142.151 164.671 95.2098 -1408.04 PRESSAVG: 775400 705.028 -8.32591 -31.8045 -8.32591 398.88 18.3638 -37.1105 -2.25419 -1095.07 GPRESSAVG: 775400 714.491 -8.16186 -33.8867 -8.60599 383.144 12.1796 -31.797 -1.08518 -1105.82 ENERGY: 775400 6409.7298 12492.1996 5032.3781 249.4773 -113177.2976 959.2617 2.7031 0.0000 35371.8801 -52659.6679 309.9064 -88031.5480 -52472.3404 310.5456 -12346.4839 -317.8871 455293.5248 2.9477 -2.7281 SMD 775500 -10.3181 -10.8121 1.75295 0 0 -286.945 PRESSURE: 775500 -11323 57.1266 299.258 57.1266 -11772.3 -103.572 304.14 -118.662 -13099.9 GPRESSURE: 775500 685.056 7.38228 186.673 -33.3122 511.737 -127.982 268.483 -37.8169 -966.085 PRESSAVG: 775500 665.262 24.6623 107.582 24.6623 411.429 3.45598 107.573 -9.6159 -1095.7 GPRESSAVG: 775500 670.33 36.2615 105.181 12.601 419.439 9.28785 104.28 2.68122 -1094.19 ENERGY: 775500 6431.7657 12235.9434 5032.9625 245.2943 -113532.1573 1328.0307 1.7041 0.0000 35506.5132 -52749.9434 311.0860 -88256.4566 -52560.3392 310.8169 -12065.0889 76.9027 455100.1845 -6.3372 -1.4735 SMD 775600 -10.4381 -10.8503 1.87435 0 0 -295.449 PRESSURE: 775600 -11990.9 -372.125 59.9682 -372.125 -12932.4 209.784 60.5883 196.482 -13740.2 GPRESSURE: 775600 160.541 -162.543 231.004 -210.904 -434.45 10.9141 154.628 148.197 -1878.21 PRESSAVG: 775600 768.235 -3.67943 33.8034 -3.67943 380.156 101.398 26.6959 95.6251 -1093.22 GPRESSAVG: 775600 762.938 -10.9681 34.9685 11.3848 383.299 99.9837 43.1033 79.7383 -1097.83 ENERGY: 775600 6497.9075 12366.3423 5017.4906 253.1937 -113220.6085 930.5689 1.8570 0.0000 35444.8796 -52708.3690 310.5460 -88153.2486 -52519.4249 310.5373 -12887.8203 -717.3742 456676.0664 18.3890 16.1347 SMD 775700 -10.6253 -10.3476 1.59583 0 0 -276.167 PRESSURE: 775700 -11551.9 -224.953 -61.0554 -224.953 -11634 186.27 -67.2031 174.095 -13160.4 GPRESSURE: 775700 632.816 -171.041 79.5294 -72.784 646.554 56.6026 22.5871 45.3796 -785.652 PRESSAVG: 775700 684.168 -57.2313 108.086 -57.2313 402.609 70.4165 101.532 56.7278 -1084.45 GPRESSAVG: 775700 682.071 -58.665 106.717 -49.0901 398.399 80.2933 99.6249 60.4442 -1077.97 ENERGY: 775700 6499.2633 12299.2635 5003.5285 264.3478 -113707.5676 1413.7837 3.4734 0.0000 35537.9925 -52685.9148 311.3618 -88223.9074 -52495.9818 311.1659 -12115.4206 164.5726 455889.3153 0.7755 0.8350 SMD 775800 -10.5568 -10.4197 1.59433 0 0 -276.133 PRESSURE: 775800 -11214.9 -210.359 -153.75 -210.359 -11437.5 -333.097 -166.681 -338.822 -13825.1 GPRESSURE: 775800 936.134 -7.64262 76.3415 -117.564 618.1 -250.88 98.3277 -176.29 -1432.73 PRESSAVG: 775800 736.565 45.7997 -30.4743 45.7997 469.666 -34.9808 -38.8057 -46.5884 -1202.63 GPRESSAVG: 775800 737.972 57.4972 -26.1955 25.1215 470.019 -43.537 -47.2538 -50.2017 -1194.98 ENERGY: 775800 6362.6480 12322.5516 5081.1374 235.1706 -113420.5780 1239.6957 2.2171 0.0000 35390.9083 -52786.2491 310.0731 -88177.1575 -52607.0164 310.5459 -12159.1727 40.5030 456399.6919 1.1991 4.3354 SMD 775900 -10.2488 -10.6619 1.54359 0 0 -272.677 PRESSURE: 775900 -11486.5 -140.995 329.396 -140.995 -11397.9 68.794 337.797 60.8869 -13484.5 GPRESSURE: 775900 947.504 93.0028 237.464 41.9225 467.771 221.466 184.463 122.65 -1430.63 PRESSAVG: 775900 747.731 99.0711 43.9536 99.0711 379.339 44.533 42.4117 38.3705 -1251.21 GPRESSAVG: 775900 755.366 94.7553 50.1536 105.467 368.741 54.2749 41.3831 35.4561 -1252.07 ENERGY: 775900 6379.8299 12157.7092 5042.3733 249.7310 -113091.4376 1085.1855 1.9390 0.0000 35325.3408 -52849.3287 309.4987 -88174.6695 -52655.7599 309.9559 -12122.9831 -5.1191 455107.5249 -41.3814 -42.6544 SMD 776000 -10.6116 -10.595 1.48658 0 0 -268.785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 776000 -11786.2 -72.2516 297.146 -72.2516 -10789.8 38.2026 302.693 34.6626 -12845.5 GPRESSURE: 776000 936.36 -127.731 160.286 12.6969 1018.1 91.5768 263.954 60.6538 -811.649 PRESSAVG: 776000 720.431 -10.3876 73.4741 -10.3876 539.053 81.8425 77.832 77.1551 -1284.01 GPRESSAVG: 776000 713.699 -20.096 69.5812 -3.09063 549.594 79.8349 80.118 79.2148 -1290.93 TIMING: 776000 CPU: 18036.8, 0.0232812/step Wall: 18036.8, 0.0232812/step, 33.7835 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 776000 6434.6943 12274.0087 5048.7437 245.2208 -113662.3028 1342.1981 0.7571 0.0000 35409.5516 -52907.1286 310.2365 -88316.6802 -52726.0032 310.2540 -11807.1566 380.9354 453992.3993 -8.1759 -9.2120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 776000 WRITING COORDINATES TO DCD FILE AT STEP 776000 WRITING COORDINATES TO RESTART FILE AT STEP 776000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 776000 FINISHED WRITING RESTART VELOCITIES SMD 776100 -10.9966 -10.5387 1.67951 0 0 -282.259 PRESSURE: 776100 -12268.3 84.8362 296.603 84.8362 -12003.6 -204.353 292.086 -207.666 -14036.3 GPRESSURE: 776100 82.6406 46.4282 96.0679 131.548 1.19173 -21.2606 146.112 -88.6886 -1786.77 PRESSAVG: 776100 643.406 -2.18661 102.134 -2.18661 515.909 115.896 103.673 109.932 -1220.76 GPRESSAVG: 776100 643.156 1.89819 94.1328 -5.64799 524.374 111.245 101.154 107.942 -1222.23 ENERGY: 776100 6368.4432 12327.7809 5046.8597 236.4079 -113394.1612 1087.1461 0.7047 0.0000 35414.1706 -52912.6480 310.2769 -88326.8187 -52720.7421 309.5910 -12769.4266 -567.6447 455661.8442 -20.4822 -18.2322 SMD 776200 -10.5373 -10.3153 1.65799 0 0 -280.834 PRESSURE: 776200 -11163.4 252.159 500.836 252.159 -11245.6 267.643 494.394 268.635 -13254.3 GPRESSURE: 776200 1217.45 58.452 340.904 243.351 819.57 60.4214 127.916 -2.68497 -971.152 PRESSAVG: 776200 728.173 72.5852 197.774 72.5852 559.719 35.6248 189.09 36.4279 -1381.62 GPRESSAVG: 776200 731.927 62.4786 203.652 75.2311 549.847 28.6384 183.516 46.5412 -1376.26 ENERGY: 776200 6415.1001 12287.8736 5022.9385 248.4290 -113463.5544 1259.0217 0.6721 0.0000 35331.6703 -52897.8492 309.5541 -88229.5195 -52705.2005 309.6370 -11887.7726 355.2904 455488.6632 -31.2415 -31.4940 LDB: ============= START OF LOAD BALANCING ============== 18085.9 LDB: ============== END OF LOAD BALANCING =============== 18085.9 SMD 776300 -10.0469 -10.3256 1.96424 0 0 -302.181 PRESSURE: 776300 -11993.6 128.482 154.493 128.482 -12041.9 633.511 134.599 643.419 -13737.6 GPRESSURE: 776300 238.606 311.425 264.86 235.098 353.889 263.896 219.985 290.705 -1515.58 PRESSAVG: 776300 651.767 2.86699 141.281 2.86699 596.281 117.655 129.696 124.323 -1293.93 GPRESSAVG: 776300 649.589 13.2328 139.28 9.4705 599.499 126.482 142.598 110.4 -1296.63 ENERGY: 776300 6464.1659 12229.8855 5033.8477 263.5709 -113181.5863 1098.6275 2.1702 0.0000 35287.8234 -52801.4951 309.1700 -88089.3185 -52610.9111 310.4065 -12591.0163 -307.6948 455609.0040 -15.2931 -15.8489 LDB: ============= START OF LOAD BALANCING ============== 18088.2 LDB: TIME 18088.2 LOAD: AVG 1.54152 MAX 1.58463 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25884 LDB: TIME 18088.2 LOAD: AVG 1.54152 MAX 1.58463 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25884 LDB: ============== END OF LOAD BALANCING =============== 18088.2 SMD 776400 -10.0248 -10.5316 2.26888 0 0 -323.416 PRESSURE: 776400 -11739.3 -150.402 86.7799 -150.402 -11733.3 284.86 69.6341 284.858 -13638.8 GPRESSURE: 776400 346.628 -108.907 178.926 -75.7714 878.078 114.441 111.93 151.641 -1456.05 PRESSAVG: 776400 672.882 57.8099 183.917 57.8099 564.995 61.384 164.11 67.2802 -1241.66 GPRESSAVG: 776400 675.04 58.9272 183.671 48.1896 570.745 50.137 163.617 72.6822 -1243.01 ENERGY: 776400 6461.9238 12247.3857 5088.7640 257.4789 -113352.0186 1103.6168 2.2668 0.0000 35291.5951 -52898.9876 309.2030 -88190.5826 -52710.7460 310.9383 -12370.4661 -77.1156 454340.8570 -1.2596 0.9252 SMD 776500 -10.7129 -10.3092 1.82285 0 0 -292.496 PRESSURE: 776500 -11342.3 346.544 156.331 346.544 -12113.5 432.329 132.607 443.988 -13513.9 GPRESSURE: 776500 961.161 242.863 206.939 293.691 392.718 163.823 105.611 -66.4383 -1041.5 PRESSAVG: 776500 719.358 19.1931 192.598 19.1931 584.725 195.038 167.035 202.656 -1230.07 GPRESSAVG: 776500 717.38 27.1008 193.268 18.7374 574.775 201.715 165.744 203.766 -1225.13 ENERGY: 776500 6502.2835 12246.3916 5076.4116 242.9350 -113256.1570 997.8734 2.4430 0.0000 35208.3966 -52979.4223 308.4741 -88187.8189 -52792.7423 309.3795 -12323.2547 104.1271 454521.6481 24.6722 22.3406 SMD 776600 -10.3686 -10.1567 2.12599 0 0 -313.627 PRESSURE: 776600 -11732.8 -306.39 379.503 -306.39 -11718.4 245.77 371.03 256.671 -13563.4 GPRESSURE: 776600 756.47 -142.967 105.107 -193.015 578.728 -66.3182 185.598 164.846 -960.019 PRESSAVG: 776600 630.509 1.11621 102.695 1.11621 507.868 185.854 87.5978 197.436 -1241.52 GPRESSAVG: 776600 625.923 -5.48548 102.307 1.47077 512.045 185.846 78.9699 191.994 -1239.14 ENERGY: 776600 6445.8751 12329.3688 5076.3976 241.5914 -113594.6398 1193.5708 0.8208 0.0000 35319.8421 -52987.1731 309.4505 -88307.0152 -52796.8178 309.6942 -12338.2036 125.0596 454605.5952 -34.3796 -33.7229 SMD 776700 -10.2078 -10.5074 1.7167 0 0 -285.26 PRESSURE: 776700 -11696 29.1736 203.366 29.1736 -11533.8 267.38 187.14 278.164 -13273 GPRESSURE: 776700 658.867 78.5421 111.756 -17.2023 537.034 288.059 -36.1485 170.389 -1289.46 PRESSAVG: 776700 599.628 -5.33268 196.77 -5.33268 579.267 37.2066 183.221 45.6421 -1129.22 GPRESSAVG: 776700 598.165 -12.0828 196.929 4.7322 582.944 33.7086 180.073 58.125 -1137.29 ENERGY: 776700 6475.2865 12381.4527 5075.6194 233.2235 -113445.8584 1088.5828 1.2469 0.0000 35080.0325 -53110.4141 307.3494 -88190.4466 -52929.8918 309.1103 -12167.6112 -31.1873 454709.7060 16.5568 14.6051 SMD 776800 -10.5452 -10.5442 2.05545 0 0 -308.866 PRESSURE: 776800 -12471.7 501.707 304.396 501.707 -11731.9 315.209 292.613 326.21 -14490.2 GPRESSURE: 776800 -54.3815 141.241 170.665 321.092 245.545 134.492 112.568 188.38 -1912.57 PRESSAVG: 776800 601.516 51.3929 147.833 51.3929 659.586 -16.7019 130.063 -5.19555 -1252.55 GPRESSAVG: 776800 608.736 56.7108 139.608 44.1422 647.211 -11.371 145.957 -11.0945 -1248.9 ENERGY: 776800 6482.4733 12314.5244 5039.0156 244.7216 -113452.2162 1046.7408 1.4385 0.0000 35218.0686 -53105.2335 308.5588 -88323.3021 -52918.0744 309.0752 -12897.9392 -573.8019 455091.6916 2.8491 2.3498 SMD 776900 -10.3281 -10.3256 2.18184 0 0 -317.716 PRESSURE: 776900 -11504.7 144.855 342.462 144.855 -11986.7 -235.141 333.169 -230.671 -13838.1 GPRESSURE: 776900 640.849 288.94 269.482 93.7061 260.11 -104.148 45.3756 -186.107 -1307.28 PRESSAVG: 776900 621.087 144.499 123.103 144.499 680.484 41.0685 112.937 53.1565 -1341.33 GPRESSAVG: 776900 621.204 140.824 119.029 144.928 691.076 41.6007 111.342 51.6831 -1343.82 ENERGY: 776900 6482.0614 12199.6335 5046.1378 247.4873 -113640.7571 1273.2240 1.0693 0.0000 35310.4263 -53080.7175 309.3680 -88391.1439 -52892.6232 309.9337 -12443.1857 -135.4390 455010.3323 -13.2511 -10.5123 SMD 777000 -10.3998 -10.6314 1.95267 0 0 -301.863 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 777000 -11001.7 -91.6415 -85.9525 -91.6415 -11297.2 10.0047 -84.8543 24.3365 -13093.6 GPRESSURE: 777000 815.577 56.0698 -152.714 -18.5174 748.989 106.441 -24.7595 113.586 -802.875 PRESSAVG: 777000 671.611 59.2419 57.8486 59.2419 563.902 38.173 55.2576 42.5899 -1193.48 GPRESSAVG: 777000 674.16 55.7293 69.4039 67.0431 563.585 46.8528 55.1984 35.9054 -1196.29 TIMING: 777000 CPU: 18060, 0.0232354/step Wall: 18060, 0.0232354/step, 33.7107 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 777000 6440.3995 12254.3564 5024.7056 255.3686 -113796.8205 1508.2149 1.2409 0.0000 35305.7136 -53006.8210 309.3267 -88312.5345 -52822.0243 310.1876 -11797.4953 253.8971 455469.3772 14.0101 13.8179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 777000 WRITING COORDINATES TO DCD FILE AT STEP 777000 WRITING COORDINATES TO RESTART FILE AT STEP 777000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 777000 FINISHED WRITING RESTART VELOCITIES SMD 777100 -10.7611 -10.2448 2.06826 0 0 -309.964 PRESSURE: 777100 -11781.2 74.5681 -18.4069 74.5681 -11926.9 224.532 -19.7618 237.732 -13325.9 GPRESSURE: 777100 441.501 -3.75129 162.282 8.02116 478.358 334.347 110.965 44.8025 -1291.01 PRESSAVG: 777100 619.915 -20.9014 73.0614 -20.9014 535.939 173.138 77.5684 183.254 -1141.76 GPRESSAVG: 777100 614.855 -15.0241 74.3105 -30.5943 539.411 167.1 76.1069 183.117 -1134.85 ENERGY: 777100 6499.5897 12321.3412 4986.7777 278.5102 -113872.9057 1383.9727 0.8967 0.0000 35330.8417 -53070.9759 309.5469 -88401.8176 -52889.9450 310.4654 -12344.6752 -123.7185 455477.5780 4.6967 6.4728 SMD 777200 -10.4596 -10.5795 2.07601 0 0 -310.572 PRESSURE: 777200 -12025.8 272.166 160.756 272.166 -11517.8 -117.464 167.357 -106.165 -13082.8 GPRESSURE: 777200 478.169 173.171 131.451 19.6277 595.467 8.395 168.958 -250.059 -949.847 PRESSAVG: 777200 622.912 -29.9083 118.131 -29.9083 524.62 74.4646 118.697 87.6333 -1114.59 GPRESSAVG: 777200 631.988 -40.0848 122.32 -31.1078 517.249 67.1543 106.899 89.9315 -1108.59 ENERGY: 777200 6371.6170 12246.3831 5061.6105 258.9772 -113597.3379 1382.6971 1.0180 0.0000 35222.1344 -53052.9006 308.5944 -88275.0350 -52863.2820 310.1904 -12208.8147 41.2629 456374.9230 10.9798 13.5497 SMD 777300 -10.2291 -10.5961 1.97752 0 0 -303.798 PRESSURE: 777300 -12291.6 3.08148 203.072 3.08148 -11937.7 -410.704 209.599 -401.566 -13456.3 GPRESSURE: 777300 244.459 104.009 195.49 -91.7277 299.07 -211.717 101.266 -332.83 -1078.22 PRESSAVG: 777300 624.432 -3.88298 96.7239 -3.88298 594.786 -52.873 106.43 -42.4171 -1130.97 GPRESSAVG: 777300 615.706 6.73078 91.9145 7.395 597.978 -56.7382 100.482 -37.399 -1141.78 ENERGY: 777300 6482.2790 12271.4078 5053.7840 242.7357 -113680.2994 1255.2281 0.6941 0.0000 35196.9506 -53177.2201 308.3738 -88374.1707 -52993.9888 309.5176 -12561.8497 -178.2305 455848.5076 29.4155 23.9667 SMD 777400 -10.3418 -10.39 1.78889 0 0 -290.762 PRESSURE: 777400 -11337.6 393.526 259.51 393.526 -11618.1 -247.327 266.648 -241.309 -13325.8 GPRESSURE: 777400 1047.64 180.591 -101.226 210.279 786.551 -221.802 77.196 -147.653 -857.788 PRESSAVG: 777400 672.11 114.658 86.9495 114.658 454.201 9.28894 93.9697 17.379 -1120.51 GPRESSAVG: 777400 665.436 118.324 85.8356 110.442 457.113 6.30062 103.701 11.4053 -1115.82 ENERGY: 777400 6313.1113 12369.7871 5127.8587 237.4237 -113805.3038 1403.0450 0.6805 0.0000 35118.3975 -53235.0000 307.6856 -88353.3975 -53055.2760 308.8526 -12093.8327 325.4663 455339.7145 1.9338 2.2444 SMD 777500 -9.77278 -10.1773 1.88632 0 0 -297.601 PRESSURE: 777500 -11486.6 158.266 -272.798 158.266 -12021.8 -327.291 -264.923 -327.205 -13537.2 GPRESSURE: 777500 850.102 87.1262 -222.489 45.8299 388.704 -126.036 -160.02 55.8414 -1487.8 PRESSAVG: 777500 689.824 4.10892 32.4709 4.10892 509.668 -43.3916 40.8068 -40.9654 -1174.28 GPRESSAVG: 777500 696.679 5.83273 44.8981 -1.87075 505.161 -34.7159 42.683 -32.1878 -1179.9 ENERGY: 777500 6378.9539 12336.0747 4995.0502 262.0903 -113640.2076 1188.2683 1.2254 0.0000 35198.4462 -53280.0987 308.3869 -88478.5449 -53093.3828 308.9519 -12348.5260 -82.9972 455334.1253 8.4050 7.3137 SMD 777600 -10.0866 -10.1854 1.92803 0 0 -300.568 PRESSURE: 777600 -11658 262.611 23.2817 262.611 -11610.8 -54.406 23.8899 -53.5029 -13306.1 GPRESSURE: 777600 500.88 195.04 148.43 133.987 752.396 -34.0188 -75.4003 -169.298 -1122.84 PRESSAVG: 777600 676.266 142.556 150.462 142.556 477.27 -23.1832 153.663 -24.4152 -1087.85 GPRESSAVG: 777600 673.201 131.336 126.666 144.477 474.531 -32.4654 156.57 -27.2493 -1088.74 ENERGY: 777600 6420.2096 12386.9549 5060.3277 249.4513 -113675.6140 1256.9562 1.6971 0.0000 35048.1026 -53251.9146 307.0697 -88300.0172 -53069.4044 308.9866 -12191.6417 43.4796 455523.4080 21.8960 19.6657 SMD 777700 -10.412 -10.3275 1.96089 0 0 -302.921 PRESSURE: 777700 -11935.5 -255.512 407.268 -255.512 -11909.4 -119.663 403.762 -119.021 -12967.9 GPRESSURE: 777700 257.598 -169.904 330.072 -204.129 441.015 -74.2706 283.826 -87.0814 -935.653 PRESSAVG: 777700 628.017 64.9198 140.14 64.9198 561.15 8.48376 138.985 11.9851 -1087.12 GPRESSAVG: 777700 626.763 82.7511 142.672 61.6958 562.135 23.471 144.938 2.55272 -1087.05 ENERGY: 777700 6454.7165 12179.1899 5012.2286 242.7985 -113464.9101 1195.9934 1.5004 0.0000 35176.4324 -53202.0504 308.1940 -88378.4828 -53012.0050 308.5453 -12270.9037 -79.0133 456101.8462 34.0166 33.9480 SMD 777800 -9.76942 -10.0841 1.89875 0 0 -298.673 PRESSURE: 777800 -11371.2 -171.018 200.913 -171.018 -11865.8 114.919 199.755 121.612 -13302.7 GPRESSURE: 777800 706.291 -89.0394 28.0419 -85.5841 -1.60171 215.879 91.7656 208.911 -1626.02 PRESSAVG: 777800 663.692 -8.48008 105.924 -8.48008 414.577 33.7475 104.61 40.288 -1016.55 GPRESSAVG: 777800 663.446 -16.9905 110.343 -4.78638 410.012 28.6485 83.8005 54.8989 -1014.99 ENERGY: 777800 6342.7415 12215.6956 5086.6768 251.0697 -113567.4799 1284.2503 1.3279 0.0000 35201.7515 -53183.9666 308.4159 -88385.7180 -52998.0963 308.6660 -12179.8775 -307.1114 456152.5522 20.5741 19.4894 SMD 777900 -9.5832 -10.1526 2.06801 0 0 -310.503 PRESSURE: 777900 -11440.8 10.321 489.791 10.321 -11424.3 176.311 480.577 182.201 -12477.2 GPRESSURE: 777900 874.495 221.869 281.432 110.939 856.518 95.6453 205.351 -13.5567 -463.243 PRESSAVG: 777900 611.376 52.4855 151.334 52.4855 456.647 46.011 146.581 51.1519 -1107.81 GPRESSAVG: 777900 621.133 58.7459 146.78 42.4276 466.903 41.1847 162.462 37.1131 -1112.18 ENERGY: 777900 6359.1238 12190.8623 5092.4814 262.8948 -113700.5631 1372.6514 2.2857 0.0000 35178.0707 -53242.1930 308.2084 -88420.2637 -53058.0802 308.7321 -11780.7565 422.5902 456374.5098 -13.2620 -8.0493 SMD 778000 -10.2927 -10.324 1.87709 0 0 -297.307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 778000 -12473 -359.518 820.089 -359.518 -11634.1 153.942 809.022 159.47 -13390.8 GPRESSURE: 778000 77.7636 -213.291 407.17 -291.574 503.902 93.4009 359.163 172.11 -1197.52 PRESSAVG: 778000 553.969 20.0124 187.661 20.0124 549.412 74.8321 177.063 81.2212 -1213.14 GPRESSAVG: 778000 554.725 11.9143 202.825 32.2416 549.122 77.1719 170.621 87.9528 -1205.1 TIMING: 778000 CPU: 18083.3, 0.02328/step Wall: 18083.3, 0.02328/step, 33.769 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 778000 6300.8091 12109.1458 5052.1740 240.7839 -113754.8613 1434.2581 1.8603 0.0000 35402.0089 -53213.8213 310.1704 -88615.8303 -53023.9675 308.6906 -12499.3042 -205.2835 456732.3748 -36.5855 -33.7520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 778000 WRITING COORDINATES TO DCD FILE AT STEP 778000 WRITING COORDINATES TO RESTART FILE AT STEP 778000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 778000 FINISHED WRITING RESTART VELOCITIES SMD 778100 -10.6498 -9.86489 1.89194 0 0 -298.408 PRESSURE: 778100 -11320.1 179.64 661.202 179.64 -11930.2 -18.9795 654.693 -13.9992 -13619.2 GPRESSURE: 778100 635.111 202.038 268.613 208.268 196.928 -90.6789 300.162 -75.8652 -1557.13 PRESSAVG: 778100 675.307 -22.9972 199.588 -22.9972 492.904 167.152 189.232 169.509 -1106.41 GPRESSAVG: 778100 662.769 -21.9682 192.044 -24.6053 491.99 171.419 192.883 167.471 -1106.32 ENERGY: 778100 6297.4763 12273.3956 4980.8414 240.0122 -113553.6295 1239.8075 0.4923 0.0000 35338.1497 -53183.4546 309.6109 -88521.6043 -52996.6726 308.9425 -12289.8522 -241.6968 456510.9526 20.6014 16.1475 SMD 778200 -10.5302 -10.0742 1.46202 0 0 -268.607 PRESSURE: 778200 -11962.2 121.672 184.469 121.672 -12240.7 34.7583 178.281 40.5426 -13544.4 GPRESSURE: 778200 570.659 -23.8052 89.1274 -65.3507 435.037 113.171 244.913 -14.3743 -1452 PRESSAVG: 778200 708.536 104.787 167.021 104.787 428.892 48.0764 159.643 55.4396 -1213.64 GPRESSAVG: 778200 708.971 101.104 175.739 108.238 431.536 45.9558 169.013 56.3966 -1217.96 ENERGY: 778200 6333.1310 12139.7888 5048.6403 265.7006 -113508.1957 1243.7596 1.0617 0.0000 35200.7896 -53275.3242 308.4074 -88476.1138 -53089.4826 308.4194 -12582.3872 -148.7690 456185.6256 -25.4046 -25.8178 SMD 778300 -10.408 -10.3119 1.83186 0 0 -294.373 PRESSURE: 778300 -11908.6 171.651 105.719 171.651 -12219.3 -19.1413 105.692 -5.63101 -13718.6 GPRESSURE: 778300 570.219 115.568 190.472 225.948 164.718 -10.0841 180.31 181.657 -1381.78 PRESSAVG: 778300 602.985 113.248 76.1212 113.248 448.629 49.1687 70.2616 57.5222 -1109.79 GPRESSAVG: 778300 605.006 121.486 71.0728 101.441 447.042 59.8064 74.9181 57.4942 -1108.45 ENERGY: 778300 6307.4854 12198.2215 5094.7521 261.8838 -113583.4204 1257.8457 0.7367 0.0000 35204.5994 -53257.8958 308.4408 -88462.4951 -53071.7692 308.0208 -12615.4926 -215.6159 456369.5841 -19.3919 -18.8006 SMD 778400 -10.3632 -9.88398 2.11962 0 0 -314.436 PRESSURE: 778400 -11903.7 237.898 -56.7842 237.898 -11999.5 247.938 -53.812 258.255 -13316.5 GPRESSURE: 778400 565.952 154.91 -45.652 165.155 294.713 331.09 29.9309 219.901 -1284.92 PRESSAVG: 778400 615.687 102.048 138.162 102.048 496.405 75.4664 139.198 87.3078 -1156.32 GPRESSAVG: 778400 609.127 100.048 133.137 108.546 476.931 67.1772 116.032 96.5618 -1149.2 ENERGY: 778400 6359.7616 12279.1205 5050.4335 253.4990 -113444.0242 1127.8834 0.7886 0.0000 35085.0980 -53287.4395 307.3938 -88372.5375 -53098.7124 308.0882 -12406.5755 -141.4197 456320.0762 -14.7427 -21.0459 SMD 778500 -10.4595 -10.5466 2.06442 0 0 -310.67 PRESSURE: 778500 -12059.3 198.367 105.109 198.367 -11827.2 147.557 103.427 154.048 -12957.2 GPRESSURE: 778500 272.563 269.668 53.5837 181.077 131.365 37.3572 215.132 25.2097 -1119.22 PRESSAVG: 778500 528.714 168.495 -27.5133 168.495 551.155 52.2685 -32.2976 60.9087 -1034.23 GPRESSAVG: 778500 539.645 169.651 -24.1452 168.074 558.485 48.6795 -34.7926 54.9924 -1042.73 ENERGY: 778500 6363.4706 12163.3751 5013.2800 259.2936 -113311.2757 1141.2977 1.5335 0.0000 35136.3654 -53232.6597 307.8430 -88369.0251 -53054.7906 308.2741 -12281.2456 -238.4308 456307.9388 15.2116 18.4683 SMD 778600 -10.4712 -10.3918 1.8906 0 0 -298.662 PRESSURE: 778600 -11706 49.3508 228.414 49.3508 -10982.6 5.01165 218.795 6.41324 -13074.7 GPRESSURE: 778600 448.997 -131.087 129.918 7.18637 864.91 16.9816 91.6874 99.6363 -1329.22 PRESSAVG: 778600 571.846 91.7043 116.141 91.7043 532.156 -33.2842 108.601 -29.3729 -1091.36 GPRESSAVG: 778600 565.894 84.7941 115.332 107.653 539.909 -31.85 121.553 -28.1809 -1091.72 ENERGY: 778600 6376.4039 12309.4784 5078.1969 252.3697 -113297.0618 1160.1480 1.6452 0.0000 35049.8183 -53069.0013 307.0847 -88118.8196 -52887.1883 308.8231 -11921.0949 -5.1060 455984.0521 4.2143 4.6939 SMD 778700 -10.4939 -10.5115 1.89946 0 0 -299.347 PRESSURE: 778700 -11488.7 105.686 385.623 105.686 -11116.6 -279.324 376.266 -271.981 -13181.8 GPRESSURE: 778700 646.823 86.7187 318.592 142.284 932.785 -50.1354 299.225 10.8476 -1085.9 PRESSAVG: 778700 578.832 98.5788 155.815 98.5788 461.61 -8.63035 147.255 -2.78219 -1069.55 GPRESSAVG: 778700 575.088 99.9275 157.723 91.7689 462.543 -1.43176 147.65 -7.79695 -1069.59 ENERGY: 778700 6378.1085 12241.0145 5042.5208 263.4603 -113885.6233 1587.3594 0.3853 0.0000 35273.3167 -53099.4578 309.0429 -88372.7745 -52914.1986 309.8526 -11929.0172 164.5690 455187.2345 -9.7037 -10.6533 SMD 778800 -10.2668 -10.3349 1.81433 0 0 -293.503 PRESSURE: 778800 -12190.6 132.029 95.2717 132.029 -11556.1 22.4498 99.4739 25.7024 -13233.5 GPRESSURE: 778800 423.405 289.88 63.8365 170.568 536.52 -57.3578 128.797 168.473 -1019.61 PRESSAVG: 778800 628.94 31.5103 138.988 31.5103 567.232 -19.3136 134.775 -15.1975 -1162.4 GPRESSAVG: 778800 638.295 28.1859 133.834 29.0669 571.186 -19.8067 131.761 -12.0585 -1155.54 ENERGY: 778800 6340.4673 12184.6166 5105.1323 245.8667 -113788.7563 1404.6861 0.5693 0.0000 35508.7415 -52998.6765 311.1055 -88507.4180 -52811.9421 309.8838 -12326.7339 -19.8954 454894.7864 11.2579 17.9802 SMD 778900 -10.4051 -10.4471 1.61811 0 0 -279.938 PRESSURE: 778900 -12288.5 -236.469 175.239 -236.469 -12057.5 -107.015 171.163 -105.342 -13582.4 GPRESSURE: 778900 344.56 -337.927 310.412 -21.7101 219.184 -176.295 228.121 -97.0057 -1306.59 PRESSAVG: 778900 564.976 29.8947 8.73247 29.8947 496.491 10.8065 11.1015 12.5698 -1147.34 GPRESSAVG: 778900 569.433 41.4977 4.06264 27.8083 494.105 9.37266 9.25006 10.5866 -1150.87 ENERGY: 778900 6430.1172 12295.2958 5054.6170 272.2473 -113483.5560 1369.6821 0.5873 0.0000 34972.8597 -53088.1496 306.4104 -88061.0093 -52908.2636 309.4674 -12642.8190 -247.6153 455264.9734 -28.6250 -29.1104 SMD 779000 -10.1659 -10.7379 1.75412 0 0 -289.458 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 779000 -11630.7 -239.726 80.3109 -239.726 -11900.6 22.8429 74.3899 24.2899 -13686.6 GPRESSURE: 779000 689.841 -190.39 4.89968 -290.797 592.875 -28.1824 158.803 -126.5 -1370.28 PRESSAVG: 779000 574.59 70.7468 -15.0116 70.7468 607.929 -8.91458 -19.2101 -6.59461 -1139.75 GPRESSAVG: 779000 557.875 69.9727 -10.5149 75.3178 596.041 -17.4105 -11.6594 -7.43095 -1131.2 TIMING: 779000 CPU: 18106.4, 0.023097/step Wall: 18106.4, 0.023097/step, 33.497 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 779000 6364.5619 12238.3802 4992.5917 235.2702 -113412.7213 1225.4810 0.2675 0.0000 35241.2022 -53114.9667 308.7615 -88356.1689 -52931.0880 308.6797 -12405.9679 -29.1886 455408.7674 14.2553 7.5729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 779000 WRITING COORDINATES TO DCD FILE AT STEP 779000 WRITING COORDINATES TO RESTART FILE AT STEP 779000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 779000 FINISHED WRITING RESTART VELOCITIES SMD 779100 -9.57664 -10.4898 1.99462 0 0 -306.237 PRESSURE: 779100 -12128 123.601 -67.804 123.601 -11444.1 75.9058 -68.1576 71.5383 -13175.3 GPRESSURE: 779100 228.309 -63.3412 -5.28489 155.899 614.219 56.1264 111.794 56.3845 -1135.34 PRESSAVG: 779100 532.704 14.5591 99.5689 14.5591 491.88 24.5806 93.984 26.1591 -1036.37 GPRESSAVG: 779100 532.975 0.854304 92.0887 14.8797 500.228 33.4693 95.8262 22.1183 -1038.96 ENERGY: 779100 6356.6549 12306.2322 5042.5208 234.8272 -113535.8955 1127.6110 0.3289 0.0000 35320.3696 -53147.3508 309.4551 -88467.7203 -52958.5193 309.6837 -12249.0925 -97.6056 455056.2154 -3.9279 -1.9181 SMD 779200 -10.0544 -10.4202 2.02192 0 0 -308.203 PRESSURE: 779200 -11568.2 318.942 -157.947 318.942 -11272.7 -101.689 -172.806 -91.5288 -13348.5 GPRESSURE: 779200 534.656 -29.8655 -120.908 52.1652 540.697 131.744 -234.499 72.934 -1362.67 PRESSAVG: 779200 547.967 44.5712 23.0477 44.5712 592.813 44.6159 15.2903 48.1063 -1148.07 GPRESSAVG: 779200 558.028 52.7158 28.9131 32.161 607.796 47.9514 5.04107 54.0901 -1151.11 ENERGY: 779200 6296.3972 12319.5393 4989.3704 256.0970 -113293.0639 1143.6364 1.5451 0.0000 35120.1374 -53166.3411 307.7008 -88286.4785 -52985.0762 309.1305 -12063.1541 -95.7730 455484.5030 -2.4285 4.9042 SMD 779300 -9.95068 -10.8103 2.31736 0 0 -328.8 PRESSURE: 779300 -11951 151.6 157.871 151.6 -11760.7 -94.0755 137.33 -82.3166 -13749 GPRESSURE: 779300 319.226 93.465 -113.478 32.1569 441.169 -109.326 -1.53627 -27.297 -1371.62 PRESSAVG: 779300 614.557 -11.583 -58.3818 -11.583 573.032 27.2328 -78.0323 38.7606 -1193.31 GPRESSAVG: 779300 610.931 -12.2972 -51.8237 -10.9654 564.665 26.9743 -71.5595 38.4656 -1194.04 ENERGY: 779300 6358.4823 12326.3223 5097.1463 244.9181 -113501.3173 1094.0416 3.3913 0.0000 35269.2824 -53107.7330 309.0075 -88377.0154 -52921.8251 308.4531 -12486.8828 -203.7431 456505.4353 -1.9058 -6.1470 SMD 779400 -10.1712 -10.4568 2.35742 0 0 -331.653 PRESSURE: 779400 -11800.1 -88.4237 -17.1055 -88.4237 -11548.6 -91.0897 -28.707 -77.2801 -13653.8 GPRESSURE: 779400 804.862 58.9293 29.7511 28.4025 911.774 93.0453 -17.2386 47.4087 -1660.69 PRESSAVG: 779400 600.941 59.4299 176.113 59.4299 675.882 2.82976 163.084 10.7753 -1295.67 GPRESSAVG: 779400 612.566 57.1664 177.701 66.8928 668.391 -7.96744 165.319 8.63678 -1298.97 ENERGY: 779400 6357.3679 12391.1219 5035.2067 235.0512 -113547.7339 1319.3437 1.6598 0.0000 35149.1641 -53058.8187 307.9551 -88207.9828 -52875.6371 309.3291 -12334.1717 18.6487 455647.3958 -6.2811 -6.0050 SMD 779500 -9.762 -10.5571 1.8165 0 0 -294.14 PRESSURE: 779500 -11864.1 -230.126 -123.558 -230.126 -11729.6 -233.272 -149.566 -218.768 -13444.6 GPRESSURE: 779500 779.943 -198.833 2.97583 -127.778 850.124 165.076 -81.3405 3.72542 -1220.94 PRESSAVG: 779500 596.894 -14.9597 5.43624 -14.9597 675.431 26.289 -13.6158 41.2921 -1213.5 GPRESSAVG: 779500 584.055 -17.2527 6.37173 -11.2529 681.429 30.5736 -12.6281 45.1397 -1204.95 ENERGY: 779500 6407.2366 12416.4735 5050.8055 240.3763 -113740.7181 1375.3734 2.9010 0.0000 35141.9549 -53105.5969 307.8920 -88247.5518 -52932.6674 309.7341 -12346.0859 136.3744 454913.4215 19.6084 20.1784 SMD 779600 -9.86654 -10.4076 2.11705 0 0 -315.09 PRESSURE: 779600 -11474.7 -18.5423 51.6789 -18.5423 -11583.9 -118.134 29.1352 -107.115 -13882.4 GPRESSURE: 779600 849.442 82.6589 198.486 4.27263 943.757 81.3869 120.201 44.0318 -1372.99 PRESSAVG: 779600 696.366 22.9007 108.505 22.9007 627.729 20.1496 89.2628 29.8198 -1392.48 GPRESSAVG: 779600 691.393 22.4912 102.477 15.4673 622.065 24.4703 94.0218 31.9837 -1395.66 ENERGY: 779600 6340.1704 12297.3063 5092.0339 258.0175 -113418.2434 1130.0282 2.3110 0.0000 35211.0532 -53087.3229 308.4973 -88298.3762 -52907.7427 309.1946 -12313.6827 140.0693 455517.4391 -22.7957 -27.3999 SMD 779700 -9.833 -10.8716 1.24371 0 0 -254.482 PRESSURE: 779700 -11236.7 -90.7756 43.3686 -90.7756 -11628.3 180.692 31.2358 187.011 -13815.3 GPRESSURE: 779700 702.126 194.794 75.4105 49.4995 564.51 47.5467 -66.8156 147.81 -1689.24 PRESSAVG: 779700 609.739 -27.2973 35.6012 -27.2973 710.565 10.149 19.1818 20.2072 -1302.64 GPRESSAVG: 779700 612.002 -23.6333 35.3302 -18.5173 708.397 4.10963 12.9587 9.97637 -1303.92 ENERGY: 779700 6333.0371 12231.4350 5050.8382 247.0347 -113692.8241 1380.7861 2.2749 0.0000 35389.1346 -53058.2835 310.0576 -88447.4181 -52871.3455 309.9297 -12226.7388 -140.8689 456011.6229 5.8869 5.4940 SMD 779800 -9.8199 -10.4657 1.71783 0 0 -287.492 PRESSURE: 779800 -11372.4 -117.732 171.413 -117.732 -10855.7 -148.698 154.914 -144.755 -13207.7 GPRESSURE: 779800 590.262 24.3559 81.1996 -211.997 1031.03 49.0787 185.236 78.9029 -1099.63 PRESSAVG: 779800 520.872 95.9799 199.734 95.9799 801.972 12.9236 183.981 15.6002 -1272.23 GPRESSAVG: 779800 522.706 97.5086 190.999 89.7589 800.506 14.9178 183.431 21.4704 -1277.67 ENERGY: 779800 6237.5372 12282.3118 5071.1664 258.7443 -113775.0319 1506.5977 2.1611 0.0000 35317.6862 -53098.8272 309.4316 -88416.5134 -52915.7465 309.8066 -11811.9536 173.8872 456565.9173 16.8715 15.1805 SMD 779900 -10.063 -10.2355 1.89438 0 0 -299.829 PRESSURE: 779900 -11275.3 103.74 224.963 103.74 -11338 95.3894 214.487 107.616 -13226.9 GPRESSURE: 779900 549.485 121.549 139.538 107.886 701.815 249.34 173.509 171.515 -978.283 PRESSAVG: 779900 575.47 15.6073 86.9633 15.6073 610.238 21.8069 74.2769 30.1856 -1241.07 GPRESSAVG: 779900 581.377 8.71592 95.4017 14.2059 610.146 29.1357 75.9034 27.1941 -1230.95 ENERGY: 779900 6436.6642 12252.2237 5029.8578 246.6445 -113735.8910 1381.8229 1.2915 0.0000 35234.1335 -53153.2528 308.6996 -88387.3863 -52971.4641 308.6661 -11946.7473 91.0055 456233.0133 -18.4544 -13.1432 SMDTITLE: TS CURRENT_POSITION FORCE SMD 780000 -10.5016 -9.69748 1.49703 0 0 -272.291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 780000 -11303.7 -283.319 619.803 -283.319 -11497.5 283.118 617.642 285.876 -13680.2 GPRESSURE: 780000 684.045 -103.594 424.699 -168.043 655.39 225.95 445.905 26.1643 -1477.24 PRESSAVG: 780000 574.382 88.1233 149.802 88.1233 633.822 135.837 144.134 142.053 -1224.72 GPRESSAVG: 780000 580.948 93.1827 155.428 86.6808 642.723 121.159 142.283 140.041 -1224.53 TIMING: 780000 CPU: 18129.7, 0.0233027/step Wall: 18129.7, 0.0233027/step, 33.7889 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780000 6431.8811 12252.9207 5031.6090 253.8638 -113813.7399 1527.5700 2.3775 0.0000 35270.7959 -53042.7218 309.0208 -88313.5177 -52858.2452 309.6120 -12160.4422 -45.9338 456779.0619 -5.5044 -0.2864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 780000 WRITING COORDINATES TO DCD FILE AT STEP 780000 WRITING COORDINATES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART VELOCITIES SMD 780100 -10.0632 -10.0596 1.99093 0 0 -306.675 PRESSURE: 780100 -11575 220.343 322.103 220.343 -11728 -164.217 314.641 -167.695 -13778.6 GPRESSURE: 780100 831.328 38.9412 255.382 9.97573 554.247 -177.762 206.399 -50.1256 -1355.25 PRESSAVG: 780100 604.088 136.195 133.918 136.195 645.407 -40.4626 130.481 -40.7392 -1273.59 GPRESSAVG: 780100 593.915 137.333 131.543 131.516 646.833 -36.4037 130.727 -43.9843 -1283.32 ENERGY: 780100 6443.4881 12282.3930 5077.8220 247.1151 -113730.4834 1395.7754 1.8673 0.0000 35220.0163 -53062.0062 308.5759 -88282.0224 -52890.8613 309.6989 -12360.5640 10.1078 457089.9678 -8.0305 -14.1917 SMD 780200 -9.46783 -10.5118 1.82507 0 0 -295.221 PRESSURE: 780200 -11854 169.496 220.665 169.496 -11612.3 318.132 225.227 310.32 -13113.4 GPRESSURE: 780200 381.172 149.901 145.503 46.9692 696.545 292.561 117.483 387.658 -785.804 PRESSAVG: 780200 662.368 119.766 47.9164 119.766 602.018 -88.1972 42.84 -94.9717 -1218.96 GPRESSAVG: 780200 660.385 123.998 47.036 123.554 605.573 -95.2396 51.8749 -81.0762 -1219.31 ENERGY: 780200 6418.8665 12250.6958 5105.9529 252.8650 -113551.8501 1381.4510 2.2682 0.0000 35133.5743 -53006.1764 307.8185 -88139.7507 -52823.1231 309.5457 -12193.2192 97.3041 455904.7000 15.1428 15.5504 LDB: ============= START OF LOAD BALANCING ============== 18178.8 LDB: ============== END OF LOAD BALANCING =============== 18178.8 SMD 780300 -10.4464 -9.92504 2.01928 0 0 -308.784 PRESSURE: 780300 -11724.1 362.779 136.535 362.779 -12087.9 306.831 130.134 306.426 -13612.5 GPRESSURE: 780300 411.998 325.071 117.559 195.677 79.0385 238.288 52.9518 440.689 -1353.49 PRESSAVG: 780300 691.759 124.215 24.202 124.215 657.363 0.189195 19.6057 -5.57646 -1202.51 GPRESSAVG: 780300 693.876 120.563 22.0989 122.781 642.485 11.7939 5.7914 -15.1524 -1197.6 ENERGY: 780300 6388.8498 12229.8661 5085.7070 254.1500 -113654.4684 1342.8007 2.4832 0.0000 35365.7238 -52984.8878 309.8525 -88350.6115 -52800.0341 309.8918 -12474.8521 -287.4852 455854.2494 48.8719 46.2534 LDB: ============= START OF LOAD BALANCING ============== 18181.1 LDB: TIME 18181.1 LOAD: AVG 1.54738 MAX 1.60507 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26573 LDB: TIME 18181.1 LOAD: AVG 1.54738 MAX 1.60507 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26573 LDB: ============== END OF LOAD BALANCING =============== 18181.1 SMD 780400 -9.89648 -10.3235 2.24967 0 0 -324.861 PRESSURE: 780400 -11144.2 148.715 -137.225 148.715 -11224.5 -194.882 -146.375 -198.869 -13656.4 GPRESSURE: 780400 852.926 144.51 -129.958 144.959 818.193 -174.321 -1.89213 86.3796 -1263.51 PRESSAVG: 780400 580.56 47.5109 31.6972 47.5109 634.371 21.4454 22.4484 19.9379 -1193.61 GPRESSAVG: 780400 576.454 53.4443 28.8636 50.0783 638.447 19.0452 29.3338 35.756 -1195.09 ENERGY: 780400 6329.1241 12117.8570 5098.9672 260.2849 -113261.5525 1149.3824 1.8100 0.0000 35373.6763 -52930.4507 309.9222 -88304.1271 -52742.8811 309.8697 -12008.3722 135.8689 456829.6036 7.1085 6.6030 SMD 780500 -9.49571 -10.0049 2.18624 0 0 -320.523 PRESSURE: 780500 -11211.7 -281.706 -121.984 -281.706 -11112.3 13.1571 -135.277 11.497 -13166.1 GPRESSURE: 780500 814.071 -145.53 -263.396 -6.45109 865.272 -13.746 -70.3691 107.534 -1048.68 PRESSAVG: 780500 648.222 -1.98214 -52.0114 -1.98214 667.655 -55.196 -60.0575 -59.4709 -1295.68 GPRESSAVG: 780500 650.678 -9.89082 -42.9906 9.14597 671.955 -49.2411 -61.8736 -76.3868 -1289.57 ENERGY: 780500 6393.2802 12369.4194 5063.1814 247.5767 -113760.6996 1536.0339 1.2359 0.0000 35223.0936 -52926.8785 308.6028 -88149.9721 -52748.3766 309.8364 -11830.0180 210.2203 456461.7696 6.7325 11.0222 SMD 780600 -10.0162 -10.3734 2.10793 0 0 -315.152 PRESSURE: 780600 -11743.6 451.039 200.103 451.039 -12067.8 394.824 192.057 401.539 -13316 GPRESSURE: 780600 176.064 206.938 -6.5345 321.731 211.087 404.967 6.74975 518.454 -1500.56 PRESSAVG: 780600 642.289 16.1537 70.3149 16.1537 545.04 -12.1522 59.8964 -7.6358 -1188.31 GPRESSAVG: 780600 642.245 22.5569 60.1801 2.22683 548.267 -30.3785 55.9149 2.57285 -1194.71 ENERGY: 780600 6347.6098 12213.8220 5076.5923 264.9989 -113296.7558 1164.5802 1.2334 0.0000 35365.5155 -52862.4037 309.8507 -88227.9192 -52678.0535 309.8975 -12375.7895 -371.1350 457093.0717 -0.3278 -1.4004 SMD 780700 -9.68719 -10.4619 1.85053 0 0 -297.338 PRESSURE: 780700 -11518.5 -124.139 364.277 -124.139 -11629.9 -143.34 344.195 -130.219 -13089.8 GPRESSURE: 780700 661.164 -145.796 284.849 -6.81325 532.249 11.9354 235.61 59.4181 -1221.63 PRESSAVG: 780700 558.072 150.214 4.73244 150.214 616.005 68.4297 -8.76894 77.9202 -1259.21 GPRESSAVG: 780700 565.84 155.316 7.41951 149.174 610.171 81.4115 3.90115 69.6691 -1257.39 ENERGY: 780700 6355.0879 12385.9628 5031.6170 249.0295 -113163.8837 1140.2433 2.7550 0.0000 35183.8243 -52815.3638 308.2588 -87999.1882 -52629.4665 309.6200 -12079.3893 -9.4046 457073.6382 -28.3780 -27.1266 SMD 780800 -9.90756 -10.3829 2.08923 0 0 -313.992 PRESSURE: 780800 -11309.6 -216.407 48.2312 -216.407 -11756.2 122.173 33.281 140.688 -13415.2 GPRESSURE: 780800 976.608 -148.992 44.0333 79.0914 824.868 243.819 89.5453 342.445 -1072.97 PRESSAVG: 780800 567.029 42.8871 50.5883 42.8871 559.889 151.925 37.137 163.853 -1178.96 GPRESSAVG: 780800 556.654 34.8576 57.9047 48.8081 571.213 150.076 36.3795 176.227 -1173.27 ENERGY: 780800 6376.2564 12255.4394 5112.5970 265.7004 -113288.4978 1210.2740 3.4458 0.0000 35318.0823 -52746.7025 309.4351 -88064.7848 -52567.0648 309.9615 -12160.3279 242.8342 457024.3146 -17.3469 -15.1355 SMD 780900 -10.2168 -10.444 2.07068 0 0 -312.772 PRESSURE: 780900 -11927.3 81.1555 -152.305 81.1555 -11752.5 -298.962 -174.294 -287.122 -13538.6 GPRESSURE: 780900 569.022 52.8905 -176.288 -14.7673 744.622 -75.3191 -204.147 -137.968 -1104.21 PRESSAVG: 780900 509.341 124.889 122.617 124.889 558.269 32.5609 105.47 45.1925 -1172.94 GPRESSAVG: 780900 514.217 121.979 118.311 138.997 549.264 35.0192 104.181 35.8775 -1167.36 ENERGY: 780900 6369.8359 12235.6885 5112.8897 260.1885 -113514.3234 1368.6728 3.1716 0.0000 35335.0190 -52828.8574 309.5835 -88163.8764 -52640.7966 310.3999 -12406.1296 69.8131 456491.0855 -35.1088 -34.6250 SMD 781000 -10.2997 -10.3715 1.77311 0 0 -292.167 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 781000 -12021.9 177.062 -5.42271 177.062 -11765.3 -269.805 -16.6075 -263.935 -13257 GPRESSURE: 781000 444.407 14.1758 210.764 75.0748 411.011 6.27286 235.037 -147.641 -1096.48 PRESSAVG: 781000 607.073 101.931 10.4825 101.931 684.289 1.82493 -4.50956 10.0086 -1217.18 GPRESSAVG: 781000 607.547 104.888 7.2689 93.3353 681.424 -3.83705 -4.78526 13.1664 -1229 TIMING: 781000 CPU: 18153.1, 0.0233396/step Wall: 18153.1, 0.0233396/step, 33.8359 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 781000 6438.2276 12163.7886 5086.3143 247.2469 -113137.1236 1193.1354 1.5067 0.0000 35213.7467 -52793.1574 308.5209 -88006.9041 -52612.0607 309.5486 -12348.0544 -80.3526 457478.8836 24.7285 19.9893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 781000 WRITING COORDINATES TO DCD FILE AT STEP 781000 WRITING COORDINATES TO RESTART FILE AT STEP 781000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 781000 FINISHED WRITING RESTART VELOCITIES SMD 781100 -9.99534 -10.4027 1.58779 0 0 -279.361 PRESSURE: 781100 -11841 380.386 -185.045 380.386 -11915.8 -470.151 -198.05 -464.888 -13025.4 GPRESSURE: 781100 460.673 170.801 230.381 230.382 389.155 -409.283 -10.579 -276.063 -918.979 PRESSAVG: 781100 550.226 165.646 36.7146 165.646 588.56 34.4226 22.1792 41.1803 -1105.99 GPRESSAVG: 781100 549.233 151.95 44.7636 161.014 589.134 34.0157 16.6983 28.5362 -1104.43 ENERGY: 781100 6365.8783 12279.2238 5026.9348 266.8065 -113440.1282 1296.2964 2.5160 0.0000 35493.6970 -52708.7754 310.9737 -88202.4725 -52522.7859 311.1893 -12260.7164 -23.0505 456754.1117 10.9309 11.3135 SMD 781200 -9.77026 -10.4575 2.26497 0 0 -326.479 PRESSURE: 781200 -11358.8 -166.851 -380.191 -166.851 -10918.9 248.465 -388.502 249.465 -13875.3 GPRESSURE: 781200 490.993 -50.74 -153.113 -47.5222 856.096 111.542 -29.7266 201.536 -1569.71 PRESSAVG: 781200 570.993 71.6728 51.8565 71.6728 647.501 -122.243 42.3973 -119.8 -1267.43 GPRESSAVG: 781200 565.789 92.8029 49.4323 65.6312 646.013 -124.937 40.1353 -105.235 -1275.21 ENERGY: 781200 6331.0254 12224.2983 5045.8029 257.7911 -113180.8265 1170.9856 1.9753 0.0000 35408.7670 -52740.1809 310.2296 -88148.9480 -52556.0924 310.9898 -12051.0080 -74.2076 456727.0750 -16.3130 -21.1355 SMD 781300 -10.1751 -10.4299 1.82412 0 0 -295.92 PRESSURE: 781300 -11501.8 -27.7849 143.489 -27.7849 -11479.4 359.286 128.661 359.619 -13375.3 GPRESSURE: 781300 424.625 -103.828 99.7238 -20.2924 687.53 140.683 286.808 266.309 -1201.32 PRESSAVG: 781300 503.22 108.194 43.9526 108.194 658.246 -27.8893 34.5498 -28.4941 -1171.19 GPRESSAVG: 781300 508.329 102.843 38.8459 112.663 666.033 -25.0712 36.183 -24.0993 -1174.64 ENERGY: 781300 6372.5656 12348.8604 5114.5318 256.5305 -113261.7121 1210.5604 2.7878 0.0000 35271.5089 -52684.3667 309.0270 -87955.8757 -52501.0569 309.9995 -12118.8247 -29.7215 457309.2344 -3.2399 -0.0919 SMD 781400 -10.4798 -10.446 1.69691 0 0 -287.151 PRESSURE: 781400 -11810.7 156.276 -171.877 156.276 -12088.1 -282.646 -185.918 -278.422 -13732.7 GPRESSURE: 781400 244.299 318.613 -326.787 183.661 307.56 -314.117 -170.258 -299.988 -1586.48 PRESSAVG: 781400 551.513 24.5889 1.45945 24.5889 594.129 -59.1112 -15.969 -54.2764 -1124.78 GPRESSAVG: 781400 553.327 18.3239 4.12159 25.0701 582.93 -57.7967 -13.8906 -59.5282 -1113.13 ENERGY: 781400 6472.2546 12259.4628 5071.6238 244.5907 -112944.6341 957.7162 3.7839 0.0000 35316.2175 -52618.9846 309.4187 -87935.2021 -52441.9816 310.0187 -12543.8439 -344.8728 456755.7956 6.9547 7.7085 SMD 781500 -9.8835 -10.4008 1.60856 0 0 -281.082 PRESSURE: 781500 -11305.7 76.5645 191.023 76.5645 -11247.7 117.96 168.614 120.253 -13028.1 GPRESSURE: 781500 699.871 106.209 253.109 78.4726 1016.82 138.771 168.236 93.4873 -889.268 PRESSAVG: 781500 429.519 81.9265 111.329 81.9265 612.655 -1.90368 91.3404 3.10703 -1068.35 GPRESSAVG: 781500 427.444 76.7991 107.83 82.6652 622.168 2.88571 93.4321 9.28594 -1059.33 ENERGY: 781500 6451.4648 12249.0975 5037.1701 225.1535 -113494.6509 1579.1325 2.6743 0.0000 35224.7811 -52725.1771 308.6176 -87949.9582 -52549.5821 309.8167 -11860.5255 275.8080 456323.0131 -8.7268 -3.2410 SMD 781600 -9.83047 -10.6264 1.70964 0 0 -288.174 PRESSURE: 781600 -12122.5 -111.108 163.017 -111.108 -11766.8 -41.7307 134.903 -43.7412 -13167.4 GPRESSURE: 781600 244.549 -24.6206 109.839 75.9972 559.028 74.7335 177.33 77.9023 -1313.18 PRESSAVG: 781600 551.635 143.56 104.625 143.56 612.319 -19.155 78.9254 -21.267 -1108.99 GPRESSAVG: 781600 553.251 159.302 98.2024 134.367 614.033 -12.1802 85.3471 -27.6953 -1118.44 ENERGY: 781600 6354.4652 12159.4783 5027.8263 232.4012 -113249.2592 1166.0046 3.1953 0.0000 35467.3466 -52838.5415 310.7428 -88305.8882 -52652.4869 310.5001 -12352.2138 -169.8674 456927.2403 18.3208 16.2827 SMD 781700 -10.2916 -10.8005 1.70825 0 0 -288.147 PRESSURE: 781700 -11787.8 -146.87 -68.9843 -146.87 -12018.7 -452.441 -99.0016 -446.735 -13229.2 GPRESSURE: 781700 618.603 40.1365 -148.175 16.898 680.513 -195.389 15.1587 -303.903 -1248.94 PRESSAVG: 781700 499.563 143.899 91.8947 143.899 583.841 -38.4158 60.8494 -37.6386 -1056.78 GPRESSAVG: 781700 498.659 142.868 90.293 147.366 580.862 -41.6952 62.364 -45.0125 -1063.89 ENERGY: 781700 6430.2825 12322.8547 4993.6352 236.8921 -113136.6111 1097.4784 4.0214 0.0000 35191.6035 -52859.8433 308.3269 -88051.4468 -52676.6258 309.7332 -12345.2326 16.7270 456320.7007 8.8744 5.2103 SMD 781800 -10.0607 -10.3276 1.82141 0 0 -296.079 PRESSURE: 781800 -11916.9 -141.158 -150.541 -141.158 -11618.8 368.758 -180.451 384.716 -12568.1 GPRESSURE: 781800 359.088 -62.5616 -154.219 -4.24096 646.087 296.562 -208.829 267.475 -852.142 PRESSAVG: 781800 452.554 58.2136 67.4606 58.2136 476.792 99.2262 40.756 110.69 -829.764 GPRESSAVG: 781800 462.161 50.4753 73.3217 62.2179 474.137 76.5746 25.3859 119.294 -836.206 ENERGY: 781800 6415.9934 12264.0686 5001.1774 240.5187 -113249.8832 1183.6544 4.2955 0.0000 35148.0433 -52992.1318 307.9453 -88140.1751 -52802.9346 309.0279 -12034.5662 51.0109 456311.5830 33.1943 33.3643 SMD 781900 -9.77414 -10.1882 2.0876 0 0 -314.643 PRESSURE: 781900 -11676.4 48.4446 -76.8664 48.4446 -11744.7 -232.91 -105.145 -215.744 -13059 GPRESSURE: 781900 154.072 152.953 -169.877 186.138 449.145 -281.863 -57.9063 -290.939 -1222.43 PRESSAVG: 781900 542.201 -37.2961 1.46711 -37.2961 579.586 10.8514 -31.252 28.0066 -1126.3 GPRESSAVG: 781900 530.079 -37.5868 2.93494 -39.756 574.682 25.4082 -32.2575 14.087 -1118.45 ENERGY: 781900 6323.1631 12168.1384 4986.1590 245.3036 -113354.0725 1236.6032 3.4252 0.0000 35340.6161 -53050.6637 309.6325 -88391.2799 -52859.5238 308.2958 -12160.0153 -206.4045 457276.4419 -1.5057 -4.5640 SMD 782000 -9.65808 -10.5972 1.34525 0 0 -263.134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 782000 -12053.3 339.876 77.7064 339.876 -11342.1 -112.729 56.9617 -101.812 -13057.4 GPRESSURE: 782000 377.426 153.906 -20.1844 76.9881 751.892 -169.473 -127.868 -87.7784 -1044.93 PRESSAVG: 782000 539.463 73.4863 -53.2527 73.4863 503.554 -33.4463 -76.9302 -21.0047 -1048.27 GPRESSAVG: 782000 537.873 76.3711 -49.6349 78.1562 510.822 -22.9717 -68.7073 -12.6519 -1048.46 TIMING: 782000 CPU: 18176.3, 0.0232194/step Wall: 18176.3, 0.0232194/step, 33.6552 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 782000 6302.2073 12277.2640 5002.6156 246.4263 -113393.5372 1273.5217 3.1831 0.0000 35225.8051 -53062.5140 308.6266 -88288.3191 -52871.0349 308.3775 -12150.9383 28.1305 456501.7847 -1.7505 0.0771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 782000 WRITING COORDINATES TO DCD FILE AT STEP 782000 WRITING COORDINATES TO RESTART FILE AT STEP 782000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 782000 FINISHED WRITING RESTART VELOCITIES SMD 782100 -10.0576 -10.4028 1.6287 0 0 -282.897 PRESSURE: 782100 -11978.9 161.678 184.454 161.678 -11937.4 -206.099 162.268 -190.373 -13070.5 GPRESSURE: 782100 265.298 10.8758 -94.0831 -167.232 244.839 -171.131 -60.6553 -45.5725 -1087.65 PRESSAVG: 782100 586.265 32.2289 5.10872 32.2289 555.344 -4.50556 -17.6984 10.4073 -1126.58 GPRESSAVG: 782100 587.468 21.6718 1.93484 30.2906 556.427 -3.32306 -13.7178 6.21056 -1131.04 ENERGY: 782100 6363.0827 12280.0004 5069.9272 245.1020 -113367.4031 1060.5593 3.2700 0.0000 35325.8117 -53019.6498 309.5028 -88345.4615 -52832.9208 308.9960 -12328.9172 -192.5044 456640.9696 5.0107 4.2860 SMD 782200 -9.96586 -10.1834 2.05459 0 0 -312.558 PRESSURE: 782200 -10870.5 -244.479 -65.8256 -244.479 -11812 -95.1451 -98.7317 -75.92 -13235.4 GPRESSURE: 782200 1172.32 -214.271 51.3231 -248.243 710.951 241.876 -161.18 120.892 -927.786 PRESSAVG: 782200 512.223 63.6152 108.731 63.6152 540.979 105.493 82.8268 123.387 -1112.38 GPRESSAVG: 782200 512.827 71.8866 104.691 66.7206 536.867 98.9192 82.3424 132.791 -1108.18 ENERGY: 782200 6419.0275 12183.5484 5045.4383 249.6308 -113792.0675 1684.2273 4.9319 0.0000 35163.7780 -53041.4853 308.0832 -88205.2633 -52861.9116 308.7147 -11972.6072 318.4941 455082.6278 -19.7273 -19.4950 SMD 782300 -9.9248 -10.1977 1.78065 0 0 -293.594 PRESSURE: 782300 -11533.6 -122.458 -66.8575 -122.458 -11761.1 -312.371 -102.527 -291.756 -12890.1 GPRESSURE: 782300 697.855 -208.925 75.3462 -165.327 427.743 -98.5107 -83.9842 -4.13599 -767.481 PRESSAVG: 782300 686.47 -77.4002 33.8277 -77.4002 560.008 31.5323 -1.60596 53.6445 -1183.46 GPRESSAVG: 782300 687.693 -70.6016 44.5559 -87.0512 570.174 30.5461 -13.4354 46.7256 -1176.62 ENERGY: 782300 6357.5556 12322.6352 5010.3639 260.0089 -113442.3976 1257.3341 5.8343 0.0000 35163.8143 -53064.8513 308.0835 -88228.6656 -52882.3422 309.8110 -12061.6141 119.3724 456240.1748 21.0059 27.0814 SMD 782400 -9.74538 -10.4687 2.00762 0 0 -309.433 PRESSURE: 782400 -11651.7 -212.044 10.1353 -212.044 -10994.8 9.06506 -18.0788 32.627 -12776.4 GPRESSURE: 782400 523.736 -210.212 89.5141 -180.432 1047.07 140.701 15.9726 172.325 -845.181 PRESSAVG: 782400 504.832 -88.4844 16.1238 -88.4844 585.076 -91.621 -17.5735 -71.783 -1129.05 GPRESSAVG: 782400 509.057 -97.2274 13.2596 -81.0047 581.033 -95.9636 -15.3228 -71.8658 -1132.1 ENERGY: 782400 6336.3320 12120.4955 5011.3927 252.1375 -113531.7880 1543.8144 4.9451 0.0000 35158.8139 -53103.8569 308.0397 -88262.6708 -52914.1739 308.9563 -11807.6320 241.8756 455275.7725 -13.0486 -14.0022 SMD 782500 -10.0356 -10.4972 1.5668 0 0 -278.875 PRESSURE: 782500 -11462.9 -52.4526 171.896 -52.4526 -11748.1 200.863 158.129 212.504 -13217.6 GPRESSURE: 782500 753.54 -52.8505 62.3627 -108.942 577.455 216.615 135.128 111.962 -1377.95 PRESSAVG: 782500 644.035 -153.005 -49.5508 -153.005 529.523 -26.2795 -65.7691 -10.9164 -1131.5 GPRESSAVG: 782500 647.136 -154.967 -55.9501 -144.818 526.859 -25.1938 -62.8271 -17.2596 -1137.12 ENERGY: 782500 6318.7907 12267.1018 5065.9385 260.0465 -113317.3949 1192.6516 2.1231 0.0000 35047.8371 -53162.9056 307.0674 -88210.7427 -52972.4502 308.5021 -12142.8539 -15.6517 456529.6287 14.0195 12.2907 SMD 782600 -10.3337 -10.3112 1.90391 0 0 -302.367 PRESSURE: 782600 -11758 -121.286 185.025 -121.286 -11978.2 206.45 172.983 215.254 -13154 GPRESSURE: 782600 657.808 2.5067 193.117 32.5664 596.006 85.3742 43.8692 -52.1122 -1188.97 PRESSAVG: 782600 615.366 -33.9335 58.3488 -33.9335 516.386 -44.8567 46.2171 -31.5625 -1178.1 GPRESSAVG: 782600 619.835 -29.4804 58.8287 -44.614 524.748 -40.9777 51.8425 -35.5063 -1185.73 ENERGY: 782600 6392.8334 12254.0477 5057.0629 244.8684 -113633.4549 1403.6052 1.0670 0.0000 35061.4713 -53218.4991 307.1868 -88279.9704 -53036.6491 308.1570 -12296.7460 21.6139 455869.5450 -15.4491 -13.7161 SMD 782700 -10.1003 -10.644 1.4198 0 0 -268.8 PRESSURE: 782700 -11682.3 82.8239 62.7573 82.8239 -11417.7 237.904 54.4906 243.685 -13072.8 GPRESSURE: 782700 526.504 -25.158 10.8461 164.823 716.812 -66.1153 151.435 39.7913 -1210.11 PRESSAVG: 782700 649.504 -40.2226 98.6877 -40.2226 526.146 -3.0869 89.189 2.42701 -1158.04 GPRESSAVG: 782700 640.219 -38.156 101.561 -37.1977 520.714 -4.99904 83.5952 10.9636 -1152.5 ENERGY: 782700 6397.2477 12238.1299 5018.4875 251.5496 -113586.3382 1417.4468 1.4340 0.0000 35139.7571 -53122.2856 307.8727 -88262.0427 -52938.5465 308.1204 -12057.6181 11.0685 456650.5215 5.8692 2.8101 SMD 782800 -10.2427 -10.6064 1.66298 0 0 -285.766 PRESSURE: 782800 -11387.5 -262.476 -73.5846 -262.476 -11951.6 -63.9562 -92.9594 -63.8722 -12728 GPRESSURE: 782800 865.376 -17.1915 19.9789 -110.47 515.437 -215.418 -21.1962 -257.272 -427.554 PRESSAVG: 782800 600.759 -133.093 112.568 -133.093 549.401 38.2082 96.3047 41.2449 -1114.07 GPRESSAVG: 782800 595.521 -131.829 112.594 -130.213 549.685 39.2768 104.602 45.684 -1107.11 ENERGY: 782800 6345.7272 12291.9795 5021.2059 260.7985 -113400.0191 1221.6122 2.9700 0.0000 35133.7698 -53121.9561 307.8202 -88255.7259 -52940.3418 308.5418 -12022.3361 317.7527 455963.0191 12.0306 12.6976 SMD 782900 -10.2083 -10.833 1.61739 0 0 -282.668 PRESSURE: 782900 -11902 -371.41 -71.4875 -371.41 -12155.4 167.943 -95.5913 167.059 -13963.5 GPRESSURE: 782900 425.259 -228.875 -122.473 -126.674 169.744 -4.57907 39.6154 -27.7568 -1524.87 PRESSAVG: 782900 558.474 -102.567 28.8889 -102.567 544.153 -7.02591 9.13843 -8.27119 -1136.54 GPRESSAVG: 782900 561.275 -112.53 24.3937 -103.888 546.491 -7.85735 -2.11803 -1.10262 -1130.21 ENERGY: 782900 6398.4026 12195.6297 5066.3980 248.7551 -113507.7490 1304.3526 2.6772 0.0000 35190.5521 -53100.9817 308.3177 -88291.5338 -52916.4372 309.0108 -12673.6134 -309.9550 455950.4336 -11.3042 -7.4798 SMD 783000 -10.1285 -10.7542 1.46396 0 0 -272.077 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 783000 -10998.3 200.523 -366.15 200.523 -11872.9 163.431 -382.529 168.75 -12950.1 GPRESSURE: 783000 1087.37 127.996 -405.164 183.733 395.492 132.92 -253.873 114.453 -753.172 PRESSAVG: 783000 660.76 -44.9838 -14.4475 -44.9838 501.711 60.5729 -34.0309 62.773 -1159.77 GPRESSAVG: 783000 662.321 -44.5765 -23.0423 -47.6097 507.072 53.7837 -23.5314 55.9544 -1165.97 TIMING: 783000 CPU: 18199.5, 0.0231872/step Wall: 18199.5, 0.0231872/step, 33.6021 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 783000 6370.4923 12271.7172 5061.4719 253.7761 -113298.1079 1089.3772 2.6658 0.0000 35252.3865 -52996.2208 308.8595 -88248.6073 -52804.8121 308.6414 -11940.4117 243.2307 456386.6747 0.8985 1.1407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 783000 WRITING COORDINATES TO DCD FILE AT STEP 783000 WRITING COORDINATES TO RESTART FILE AT STEP 783000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 783000 FINISHED WRITING RESTART VELOCITIES SMD 783100 -10.3097 -10.6781 1.37134 0 0 -265.711 PRESSURE: 783100 -11454.4 -27.6961 -66.6767 -27.6961 -12321 160.041 -78.2016 162.921 -13645.2 GPRESSURE: 783100 641.502 -230.702 -70.4806 -203.011 90.0176 118.233 145.755 125.163 -1311.71 PRESSAVG: 783100 669.621 0.629617 62.4936 0.629617 460.676 17.3116 46.486 21.8686 -1203.08 GPRESSAVG: 783100 667.97 9.14966 74.3119 -7.04073 446.818 20.701 43.9613 23.7508 -1204.16 ENERGY: 783100 6369.1169 12136.1156 4985.2249 247.6234 -113238.7024 1233.8999 1.9242 0.0000 35243.1859 -53021.6116 308.7789 -88264.7975 -52833.5325 308.5744 -12473.5336 -193.3974 456709.2861 -24.2607 -29.7911 SMD 783200 -10.2565 -10.8528 0.812697 0 0 -226.967 PRESSURE: 783200 -11152.7 -336.752 -136.694 -336.752 -11559.5 160.952 -153.236 172.498 -13471 GPRESSURE: 783200 704.339 -250.243 -63.6331 -301.955 562.761 32.1558 -150.856 84.935 -1420.13 PRESSAVG: 783200 664.337 -219.567 125.386 -219.567 590.644 79.8212 111.002 87.5354 -1283.62 GPRESSAVG: 783200 666.471 -202.594 122.545 -213.13 592.339 81.3824 109.373 92.1093 -1279.95 ENERGY: 783200 6321.0345 12244.5285 5077.3232 243.7312 -113485.0676 1329.7779 1.2416 0.0000 35367.5422 -52899.8885 309.8684 -88267.4308 -52710.3473 309.5279 -12061.0587 -51.0086 456890.4158 -9.5475 -7.0462 SMD 783300 -10.0075 -10.5649 1.32731 0 0 -262.791 PRESSURE: 783300 -10812.8 -165.713 -302.467 -165.713 -10942.9 411.779 -323.416 422.168 -13062.3 GPRESSURE: 783300 718.197 -126.559 -72.1497 53.2108 989.158 210.837 -160.129 250.947 -1179.49 PRESSAVG: 783300 741.231 -91.9723 101.529 -91.9723 547.965 56.941 82.8841 68.7307 -1249.51 GPRESSAVG: 783300 735.649 -113.871 104.419 -90.4481 548.4 57.4312 85.0167 59.1182 -1258.85 ENERGY: 783300 6385.8993 12234.1957 5060.3480 238.0590 -113645.6196 1480.0090 3.1091 0.0000 35358.1118 -52885.8876 309.7858 -88243.9994 -52698.4574 310.2274 -11606.0033 175.9559 456378.8417 13.2279 8.4000 SMD 783400 -10.2358 -10.5164 1.16816 0 0 -251.803 PRESSURE: 783400 -11128.7 -184.067 -135.135 -184.067 -11734.7 26.8707 -160.869 39.4139 -13106 GPRESSURE: 783400 514.34 -57.3273 105.268 -38.1703 336.366 115.546 22.366 45.1484 -1086.93 PRESSAVG: 783400 713.999 -55.173 131.283 -55.173 656.234 123.903 106.594 134.413 -1379.78 GPRESSAVG: 783400 720.499 -41.7541 136.866 -54.3943 663.316 119.459 110.191 135.893 -1373.89 ENERGY: 783400 6363.8540 12238.7866 5054.2455 256.2880 -113355.0985 1268.3367 2.7309 0.0000 35189.3290 -52981.5276 308.3070 -88170.8567 -52796.5565 309.4561 -11989.8241 -78.7404 456861.2227 -3.1816 3.3089 SMD 783500 -10.7251 -10.4743 0.998387 0 0 -240.077 PRESSURE: 783500 -10952.2 -298.228 -61.5799 -298.228 -11190.3 -90.2471 -81.0542 -71.8323 -12881.7 GPRESSURE: 783500 720.651 -498.933 89.5888 -138.566 758.709 119.721 -3.07374 151.416 -873.277 PRESSAVG: 783500 644.818 42.8929 60.0394 42.8929 504.567 19.7965 37.7278 35.1798 -1222.74 GPRESSAVG: 783500 641.642 30.4189 54.3808 38.534 502.107 26.5551 40.7394 32.1453 -1212.65 ENERGY: 783500 6456.1090 12258.7752 5032.4280 227.7102 -113444.8077 1391.0519 3.2352 0.0000 35068.2832 -53007.2151 307.2465 -88075.4982 -52825.2424 309.1635 -11674.7415 202.0277 456733.8097 -24.4503 -22.9670 SMD 783600 -10.6688 -10.7794 1.11218 0 0 -248.052 PRESSURE: 783600 -11371.5 396.819 -321.483 396.819 -11335.2 -57.584 -343.119 -40.0361 -13436.7 GPRESSURE: 783600 547.668 181.873 -188.03 156.254 720.2 -21.2691 -439.738 19.8866 -1190.65 PRESSAVG: 783600 652.544 -36.3199 16.5184 -36.3199 562.89 49.8827 -0.535701 68.332 -1225.32 GPRESSAVG: 783600 657.095 -31.7025 11.8395 -44.6237 558.188 43.8412 -3.52025 67.7035 -1228.93 ENERGY: 783600 6368.3839 12145.1945 4995.4394 253.0324 -113275.2643 1286.6485 3.2709 0.0000 35177.3691 -53045.9256 308.2022 -88223.2947 -52856.1094 308.2284 -12047.7676 25.7395 456191.9399 -3.2950 -4.5476 SMD 783700 -10.1559 -10.7901 1.3002 0 0 -261.185 PRESSURE: 783700 -11823.4 224.59 327.416 224.59 -11803.1 64.6418 308.248 83.2796 -13761.6 GPRESSURE: 783700 235.891 198.22 243.445 -98.4491 407.868 92.474 287.716 113.02 -1436.31 PRESSAVG: 783700 625.442 62.5286 0.96921 62.5286 615.026 78.9348 -16.8714 96.386 -1159.43 GPRESSAVG: 783700 631.759 52.9436 -10.1203 74.5987 620.495 78.9909 -8.80928 103.22 -1156.75 ENERGY: 783700 6433.4132 12331.6033 5052.7622 233.8866 -113430.1639 1325.6318 4.1596 0.0000 35042.6479 -53006.0592 307.0219 -88048.7072 -52825.2234 308.3434 -12462.7108 -264.1848 456202.7828 27.0122 31.8336 SMD 783800 -10.3327 -10.8708 0.96109 0 0 -237.694 PRESSURE: 783800 -11330.5 7.64131 407.554 7.64131 -11973.7 -210.736 385.674 -193.443 -13658.8 GPRESSURE: 783800 762.233 -94.7596 178.02 -133.701 355.474 -158.347 171.384 -76.0307 -1441.22 PRESSAVG: 783800 686.147 -5.79062 92.9233 -5.79062 564.916 4.03489 71.3387 21.4026 -1234.34 GPRESSAVG: 783800 679.339 2.47208 106.722 -13.644 558.888 1.51379 62.6735 21.477 -1239.91 ENERGY: 783800 6471.3957 12234.1782 5064.4212 237.6936 -113326.5578 1317.0056 3.9206 0.0000 35107.9516 -52889.9913 307.5940 -87997.9429 -52707.7565 309.0257 -12321.0144 -107.8379 456160.7397 5.5742 -0.5600 SMD 783900 -10.238 -10.4921 1.4655 0 0 -272.809 PRESSURE: 783900 -12113.7 140.788 348.698 140.788 -11403.5 -56.4887 324.595 -38.311 -13929 GPRESSURE: 783900 399.812 -59.9423 249.985 -92.9692 814.427 34.4563 182.091 98.3235 -1717.56 PRESSAVG: 783900 736.04 -31.2176 203.78 -31.2176 556.929 19.5602 182.652 37.511 -1294.21 GPRESSAVG: 783900 737.863 -24.406 198.898 -30.2337 549.09 28.0944 175.267 36.262 -1287.76 ENERGY: 783900 6431.4501 12399.9837 5070.4008 244.1585 -113694.2044 1380.0566 3.3258 0.0000 35216.6570 -52948.1718 308.5464 -88164.8289 -52770.0448 309.6810 -12482.0470 -167.7742 456681.9644 -0.4145 -0.2677 SMD 784000 -10.3443 -10.5709 1.22539 0 0 -256.196 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 784000 -11464.9 17.7762 517.558 17.7762 -11635.7 -99.6978 503.573 -77.8455 -13041.7 GPRESSURE: 784000 941.336 68.5623 338.758 49.3333 790.132 12.6386 286.425 5.52341 -1066.83 PRESSAVG: 784000 640.926 53.0457 196.571 53.0457 562.547 65.1302 178.094 86.1577 -1283.93 GPRESSAVG: 784000 639.957 39.3883 194.95 57.2521 570.884 63.2667 176.89 91.2535 -1285.26 TIMING: 784000 CPU: 18222.7, 0.0232475/step Wall: 18222.7, 0.0232475/step, 33.6831 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 784000 6461.7110 12331.7195 5055.2714 249.9016 -113765.6881 1492.5346 2.6531 0.0000 35293.4178 -52878.4792 309.2190 -88171.8970 -52700.9788 309.7234 -12047.4028 221.5474 456345.4184 -26.8198 -24.8057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 784000 WRITING COORDINATES TO DCD FILE AT STEP 784000 WRITING COORDINATES TO RESTART FILE AT STEP 784000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 784000 FINISHED WRITING RESTART VELOCITIES SMD 784100 -10.3397 -10.6465 1.35111 0 0 -265.001 PRESSURE: 784100 -10974.4 -197.596 500.175 -197.596 -11749.5 94.7582 488.183 114.873 -13193.2 GPRESSURE: 784100 1059.44 72.746 338.545 -120.592 633.219 282.328 353.412 145.045 -1022.93 PRESSAVG: 784100 677.849 51.7256 172.381 51.7256 560.258 142.516 159.857 165.403 -1188.88 GPRESSAVG: 784100 677.111 54.1484 174.407 58.0024 559.528 142.221 175.533 168.422 -1202.31 ENERGY: 784100 6450.0338 12266.8617 5076.3555 252.8284 -113613.4847 1381.9033 2.2856 0.0000 35365.2186 -52817.9978 309.8481 -88183.2164 -52633.1749 309.8856 -11972.3984 223.2423 456373.3532 16.4099 11.4440 SMD 784200 -9.93859 -10.6353 1.9477 0 0 -306.52 PRESSURE: 784200 -11983.3 172.364 338.904 172.364 -11476.3 162.01 322.994 172.791 -13387.7 GPRESSURE: 784200 244.146 14.8897 264.459 50.6428 478.613 274.229 201.28 130.792 -1405.86 PRESSAVG: 784200 639.395 42.0394 96.1593 42.0394 550.31 18.2514 81.1932 35.0628 -1178.57 GPRESSAVG: 784200 643.996 43.4161 106.551 36.4317 552.411 17.8279 72.2481 21.8026 -1167.18 ENERGY: 784200 6437.6890 12312.6547 5001.9998 250.5593 -113419.6693 1265.8557 2.8826 0.0000 35362.8902 -52785.1379 309.8277 -88148.0281 -52598.7082 310.4877 -12282.4441 -227.6992 456280.2981 3.7113 9.7430 LDB: ============= START OF LOAD BALANCING ============== 18271.8 LDB: ============== END OF LOAD BALANCING =============== 18271.8 SMD 784300 -10.1111 -10.5092 1.65557 0 0 -286.293 PRESSURE: 784300 -11127.3 218.171 134.158 218.171 -11062.7 326.252 111.953 331.717 -13113.4 GPRESSURE: 784300 1070 237.386 119.246 172.137 844.939 217.092 35.8368 294.796 -805.867 PRESSAVG: 784300 599.955 -0.348203 -2.18829 -0.348203 511.347 23.8035 -20.1943 28.3624 -1276.18 GPRESSAVG: 784300 602.419 1.24049 -13.7488 -8.40983 511.627 26.4731 -16.5982 22.8513 -1270.35 ENERGY: 784300 6372.1312 12364.1241 5059.3652 249.6216 -113576.2174 1437.5058 3.2951 0.0000 35317.5492 -52772.6252 309.4304 -88090.1744 -52594.4970 310.6312 -11767.8287 369.6895 455367.9384 -54.9600 -52.1026 LDB: ============= START OF LOAD BALANCING ============== 18274.1 LDB: TIME 18274.1 LOAD: AVG 1.5378 MAX 1.58571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25394 LDB: TIME 18274.1 LOAD: AVG 1.5378 MAX 1.58571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25394 LDB: ============== END OF LOAD BALANCING =============== 18274.1 SMD 784400 -10.4734 -10.9386 1.90621 0 0 -303.777 PRESSURE: 784400 -11779 -6.72265 88.5089 -6.72265 -12604.8 114.675 67.4618 118.046 -13676.9 GPRESSURE: 784400 374.817 120.004 64.0466 27.0374 -333.82 150.946 229.877 8.45408 -1511.24 PRESSAVG: 784400 701.302 21.6154 149.266 21.6154 488.163 57.1171 129.027 62.3563 -1161.09 GPRESSAVG: 784400 702.217 18.3709 148.65 33.6289 497.081 48.5938 126.424 68.2692 -1179.67 ENERGY: 784400 6519.4374 12284.2321 5066.6620 267.9803 -113202.5618 1050.2560 3.0121 0.0000 35195.5792 -52815.4026 308.3618 -88010.9818 -52626.6229 310.2086 -12686.9324 -490.0822 456657.7834 9.4587 6.5428 SMD 784500 -10.4561 -10.7787 1.48664 0 0 -274.695 PRESSURE: 784500 -12186.2 -139.052 307.073 -139.052 -12040.3 266.937 283.96 282.823 -13567.8 GPRESSURE: 784500 78.6544 -261.68 273.079 -17.9956 422.072 94.5541 344.826 284.683 -1264.88 PRESSAVG: 784500 648.476 -25.0812 178.909 -25.0812 462.198 111.073 157.307 122.436 -1095.97 GPRESSAVG: 784500 638.654 -22.2113 180.006 -19.5083 463.003 110.642 154.371 121.311 -1088.75 ENERGY: 784500 6560.6581 12263.7293 5064.7111 261.1626 -113166.3485 946.8975 3.2570 0.0000 35241.4431 -52824.4898 308.7636 -88065.9329 -52638.8252 308.7805 -12598.1329 -254.7169 455662.1279 4.9013 4.3024 SMD 784600 -10.575 -10.7736 1.95482 0 0 -307.293 PRESSURE: 784600 -11513.8 -147.781 124.094 -147.781 -11765.2 350.994 103.153 370.927 -12884.2 GPRESSURE: 784600 786.617 -85.093 -115.521 -79.298 539.575 125.646 55.0352 184.648 -816.753 PRESSAVG: 784600 546.422 -117.278 34.1279 -117.278 482.573 53.3542 12.176 70.3347 -1060.63 GPRESSAVG: 784600 545.968 -118.409 36.2902 -128.091 485.023 65.8413 4.35748 69.1435 -1057.31 ENERGY: 784600 6408.9511 12278.6072 5042.1359 242.5164 -113587.2108 1322.8900 2.7291 0.0000 35440.1054 -52849.2757 310.5042 -88289.3811 -52659.8686 310.5184 -12054.4182 169.8130 456122.4628 -10.5455 -8.7731 SMD 784700 -10.5972 -10.2226 1.55585 0 0 -279.643 PRESSURE: 784700 -11899.3 -17.4584 105.26 -17.4584 -11915.4 64.2561 76.3427 75.9956 -12855 GPRESSURE: 784700 475.28 63.7381 43.1366 -86.9539 242.529 -162.763 12.003 -6.36067 -1008.94 PRESSAVG: 784700 584.265 54.145 146.856 54.145 526.361 -9.66489 121.28 5.98855 -1167.21 GPRESSAVG: 784700 589.817 43.2903 144.575 57.8299 512.807 -23.4995 123.399 9.22977 -1167.76 ENERGY: 784700 6382.5543 12301.3213 5049.1783 267.3207 -113270.1162 1188.6436 2.4157 0.0000 35137.2859 -52941.3965 307.8510 -88078.6824 -52757.8102 310.4412 -12223.2533 -97.0441 457284.0398 -18.8601 -21.7110 SMD 784800 -10.9027 -10.2555 1.54738 0 0 -279.123 PRESSURE: 784800 -11874 -90.9204 220.196 -90.9204 -11498.3 79.5052 184.554 86.0092 -13000.9 GPRESSURE: 784800 526.119 -80.0097 -38.3528 -68.1676 632.519 144.514 11.0335 53.6954 -738.422 PRESSAVG: 784800 537.124 -6.85769 60.697 -6.85769 529.385 115.63 28.7086 126.099 -1016.74 GPRESSAVG: 784800 532.235 3.98839 62.5307 -3.74488 538.49 113.402 39.8125 125.41 -1021.26 ENERGY: 784800 6392.9430 12260.4881 5062.7714 228.7260 -113423.7312 1348.0687 3.2974 0.0000 35196.2545 -52931.1822 308.3677 -88127.4366 -52739.5505 308.9773 -12124.3939 140.0718 457926.5675 16.5890 16.4874 SMD 784900 -10.1023 -10.6271 1.28498 0 0 -260.962 PRESSURE: 784900 -11505.3 131.956 80.2342 131.956 -11235.2 133.459 43.9502 149.748 -13436.9 GPRESSURE: 784900 626.946 96.3526 -89.1157 -130.256 798.717 176.165 -90.2634 96.6985 -1100.78 PRESSAVG: 784900 493.418 10.9603 87.4919 10.9603 568.407 54.1306 50.5388 65.587 -1113.61 GPRESSAVG: 784900 495.997 9.42601 88.9462 1.60248 559.261 54.6836 51.0951 79.4638 -1111.27 ENERGY: 784900 6440.7460 12205.4151 5037.2095 258.4664 -113713.6841 1649.5120 3.3444 0.0000 35192.5145 -52926.4763 308.3349 -88118.9908 -52743.8224 308.6758 -12059.1291 108.2934 456348.3514 -17.2613 -18.6697 SMD 785000 -10.234 -10.2706 1.60347 0 0 -283.159 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 785000 -11926 135.08 349.988 135.08 -11963 163.388 314.545 170.482 -13852.4 GPRESSURE: 785000 485.935 163.151 235.409 8.37698 -20.5476 82.6594 92.8895 -13.657 -1618.37 PRESSAVG: 785000 631.961 91.2006 79.6309 91.2006 551.877 96.7636 45.339 105.561 -1136.7 GPRESSAVG: 785000 623.847 88.9911 79.2664 103.404 558.157 109.935 38.9129 96.9511 -1141.27 TIMING: 785000 CPU: 18246, 0.0232765/step Wall: 18246, 0.0232765/step, 33.7186 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 785000 6386.0052 12239.8933 5069.8473 248.7186 -113341.9401 1205.6543 3.0984 0.0000 35293.8958 -52894.8273 309.2232 -88188.7231 -52703.7762 309.4072 -12580.4692 -384.3289 457402.2800 15.7132 13.5786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 785000 WRITING COORDINATES TO DCD FILE AT STEP 785000 WRITING COORDINATES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART VELOCITIES SMD 785100 -10.6045 -10.3056 1.49751 0 0 -275.867 PRESSURE: 785100 -11975.4 238.124 364.099 238.124 -11774 45.7777 327.986 64.3151 -13324.7 GPRESSURE: 785100 403.212 243.752 278.792 100.061 380.17 -64.8947 325.789 119.778 -1194.77 PRESSAVG: 785100 502.147 77.9823 212.713 77.9823 517.262 83.1027 177.758 96.9704 -1010.72 GPRESSAVG: 785100 509.965 76.9728 209.647 63.1766 522.064 79.6408 175.306 84.231 -1003.28 ENERGY: 785100 6344.7072 12223.1648 5104.5105 250.9076 -113342.3159 1168.0073 4.2651 0.0000 35372.6648 -52874.0886 309.9133 -88246.7534 -52687.9232 309.5045 -12358.0247 -137.1291 455754.9569 2.8949 9.5821 SMD 785200 -10.0373 -10.7204 1.36158 0 0 -266.492 PRESSURE: 785200 -11190.2 -53.6082 143.61 -53.6082 -11528.6 1.96462 109.367 9.32195 -12902.8 GPRESSURE: 785200 929.137 185.744 47.3102 -20.9859 789.505 70.0043 29.6997 214.601 -939.752 PRESSAVG: 785200 650.712 -4.77237 100.698 -4.77237 576.082 53.3072 63.4636 66.4804 -1268.6 GPRESSAVG: 785200 651.717 1.21748 104.811 -7.91912 570.75 55.2815 64.3653 79.3864 -1269.44 ENERGY: 785200 6464.7176 12341.9917 5047.9212 247.3475 -113540.4330 1388.7442 5.9023 0.0000 35141.7804 -52902.0282 307.8904 -88043.8086 -52718.2168 309.5010 -11873.8676 259.6296 454946.3897 -13.9342 -15.6561 SMD 785300 -9.92391 -10.3401 1.47001 0 0 -274.095 PRESSURE: 785300 -11231.5 -2.73001 375.76 -2.73001 -11602.4 171.907 352.028 177.615 -13160.6 GPRESSURE: 785300 815.803 4.22259 383.553 -76.884 714.085 75.7693 200.611 -162.045 -1205.61 PRESSAVG: 785300 660.761 88.4188 58.9854 88.4188 578.56 30.7043 27.4078 37.4296 -1171.54 GPRESSAVG: 785300 655.224 96.2737 46.8653 96.9528 574.497 35.6025 31.2825 37.5543 -1173.83 ENERGY: 785300 6421.7377 12052.6378 5053.5552 250.0511 -113626.2510 1535.9254 3.9840 0.0000 35437.8742 -52870.4855 310.4846 -88308.3597 -52681.5800 309.8017 -11998.1891 108.0913 455278.8414 22.5930 18.6313 SMD 785400 -10.4003 -10.5563 1.34319 0 0 -265.354 PRESSURE: 785400 -11260.2 207.47 250.694 207.47 -11414.1 196.574 244.209 216.315 -13638.4 GPRESSURE: 785400 517.603 383.252 20.978 85.1777 470.174 42.9835 176.018 -8.72507 -1575.44 PRESSAVG: 785400 574.849 111.89 168.893 111.89 525.504 93.4816 158.621 103.574 -1190.67 GPRESSAVG: 785400 574.055 113.461 172.391 106.632 523.166 82.9319 163.218 101.191 -1182.09 ENERGY: 785400 6415.0019 12386.5150 5046.1926 239.8566 -113593.4049 1172.8668 2.5698 0.0000 35419.1430 -52911.2591 310.3205 -88330.4021 -52727.2693 309.7248 -12104.2202 -195.8875 456451.0925 -30.1073 -28.2890 SMD 785500 -9.93831 -10.1501 1.63572 0 0 -285.748 PRESSURE: 785500 -11306.7 -109.748 435.964 -109.748 -11435.6 -416.786 420.663 -407.516 -13309.6 GPRESSURE: 785500 684.816 -23.7165 498.247 -129.45 725.052 -399.113 247.141 -245.501 -1217.31 PRESSAVG: 785500 788.627 71.8458 208.38 71.8458 507.945 5.27542 199.51 20.7916 -1206.57 GPRESSAVG: 785500 801.065 61.9111 221.498 64.8828 509.831 4.58104 193.897 26.4694 -1207.89 ENERGY: 785500 6278.4505 12269.4847 5012.0469 243.7316 -113341.4122 1311.9635 1.9069 0.0000 35350.1022 -52873.7259 309.7156 -88223.8281 -52674.5355 309.1040 -12017.2836 64.1862 455392.6497 30.0019 34.3359 SMD 785600 -9.62655 -10.0376 2.12733 0 0 -319.973 PRESSURE: 785600 -11486.4 451.658 -112.716 451.658 -11944 -205.645 -128.718 -199.228 -13537.7 GPRESSURE: 785600 481.275 277.037 -66.1324 321.877 443.208 -61.1209 -0.178786 -85.1945 -1274.49 PRESSAVG: 785600 701.858 48.5428 103.46 48.5428 430.792 -16.1779 85.2219 -9.35835 -1130.29 GPRESSAVG: 785600 697.952 39.5261 90.0295 60.5917 437.518 -8.04258 88.8087 -17.7507 -1139.86 ENERGY: 785600 6516.7644 12228.5421 4992.5530 246.6810 -113187.5591 1138.6604 1.3938 0.0000 35266.3271 -52796.6375 308.9816 -88062.9646 -52609.8306 309.2815 -12322.6678 -116.6677 456567.4377 0.7877 -1.4635 SMD 785700 -10.0902 -9.93728 1.5117 0 0 -277.27 PRESSURE: 785700 -11003.1 105.396 107.557 105.396 -11278 -136.283 85.1065 -130.976 -12568.3 GPRESSURE: 785700 1329.83 17.9809 82.0287 31.164 1022.91 -69.3732 194.802 -49.0868 -268.933 PRESSAVG: 785700 710.615 20.0377 108.521 20.0377 459.798 -65.9101 89.3272 -60.7613 -1148.17 GPRESSAVG: 785700 710.781 25.2837 115.143 11.4969 449.257 -59.7022 98.8655 -57.3779 -1141.7 ENERGY: 785700 6359.5568 12283.6621 5007.7706 238.3575 -113418.7851 1530.0972 2.8912 0.0000 35344.4540 -52651.9956 309.6661 -87996.4496 -52463.9875 309.8603 -11616.4551 694.6015 455180.0526 7.4150 6.1119 SMD 785800 -10.6721 -9.78997 1.80452 0 0 -297.684 PRESSURE: 785800 -11606.8 -47.0999 146.473 -47.0999 -11843.9 -85.4598 129.427 -75.6681 -13954.9 GPRESSURE: 785800 596.803 -40.6943 123.043 -134.486 447.675 -91.8832 79.6513 -37.9686 -1616.34 PRESSAVG: 785800 684.062 19.3313 115.433 19.3313 462.819 -48.7298 98.1551 -42.6122 -1214.96 GPRESSAVG: 785800 684.712 23.2349 117.82 24.4569 466.531 -60.7487 76.2716 -41.5733 -1214.86 ENERGY: 785800 6363.2334 12193.6144 5068.1441 260.8160 -113263.9928 1290.4898 3.1759 0.0000 35380.1542 -52704.3648 309.9789 -88084.5190 -52516.4105 310.5090 -12468.5097 -190.6201 454997.5537 -22.6943 -21.2046 SMD 785900 -10.8371 -9.6366 2.06833 0 0 -316.083 PRESSURE: 785900 -11808.3 87.6589 415.576 87.6589 -12490 -152.067 387.338 -142.487 -13648.8 GPRESSURE: 785900 462.824 63.8115 340.453 -65.3341 -27.1841 -83.9155 245.206 27.9446 -1362.69 PRESSAVG: 785900 827.939 -45.8445 145.749 -45.8445 495.235 51.3721 121.566 60.8107 -1200.46 GPRESSAVG: 785900 823.791 -51.6085 135.906 -47.6484 507.224 52.1221 129.795 58.1611 -1205.29 ENERGY: 785900 6503.9285 12253.0787 4996.9529 251.8745 -113182.9847 1114.4656 4.2032 0.0000 35293.9469 -52764.5344 309.2236 -88058.4813 -52578.8861 310.3679 -12649.0446 -309.0170 454807.1129 40.9035 41.9085 SMD 786000 -11.0746 -10.109 2.03824 0 0 -314.062 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 786000 -11637.5 232.555 246.577 232.555 -12303.9 270.512 214.69 280.86 -14007.3 GPRESSURE: 786000 412.449 141.853 205.777 84.0011 -125.601 37.0828 185.895 12.2378 -1743.76 PRESSAVG: 786000 723.77 -8.8222 179.026 -8.8222 506.304 22.2278 151.109 34.9699 -1176.68 GPRESSAVG: 786000 728.257 -12.71 180.618 -8.56478 507.679 23.7095 161.331 36.6458 -1176.21 TIMING: 786000 CPU: 18269.2, 0.0231618/step Wall: 18269.2, 0.0231618/step, 33.5461 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 786000 6348.8473 12453.5413 5038.3706 248.2524 -113157.9727 976.9603 3.3957 0.0000 35359.5686 -52729.0367 309.7985 -88088.6053 -52541.0540 310.6218 -12649.6130 -485.6383 455843.6110 17.7963 19.9087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 786000 WRITING COORDINATES TO DCD FILE AT STEP 786000 WRITING COORDINATES TO RESTART FILE AT STEP 786000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 786000 FINISHED WRITING RESTART VELOCITIES SMD 786100 -10.8959 -9.59729 2.09417 0 0 -318.017 PRESSURE: 786100 -10882.8 245.879 44.9484 245.879 -11816.6 460.497 15.6775 465.21 -13109.5 GPRESSURE: 786100 1322.7 120.035 -57.982 27.6108 673.81 122.141 -110.738 220.208 -852.056 PRESSAVG: 786100 753.501 -29.9629 98.773 -29.9629 528.288 84.5432 68.6757 90.8246 -1274.28 GPRESSAVG: 786100 750.967 -22.5072 105.391 -34.0506 519.526 84.5232 60.3098 81.8416 -1270.82 ENERGY: 786100 6400.2799 12277.7149 5049.1958 254.3771 -113360.1648 1350.7793 2.3760 0.0000 35368.8710 -52656.5706 309.8801 -88025.4416 -52470.9987 311.6088 -11936.3219 381.4838 454919.8830 2.5019 -0.1106 SMD 786200 -11.005 -9.80095 1.51955 0 0 -278.162 PRESSURE: 786200 -11657.2 215.437 95.7897 215.437 -11945.6 109.584 72.7972 110.736 -13741.9 GPRESSURE: 786200 529.088 220.338 128.349 52.9373 320.605 149.147 -26.747 142.593 -1327.08 PRESSAVG: 786200 738.105 -11.4275 95.7401 -11.4275 510.835 46.1347 66.4975 47.8962 -1221.33 GPRESSAVG: 786200 731.115 3.32483 101.482 -5.6498 515.246 57.4562 64.091 50.0191 -1225.23 ENERGY: 786200 6372.7561 12415.2004 5067.9316 257.9163 -113375.1133 1210.7319 2.2973 0.0000 35430.1033 -52618.1765 310.4165 -88048.2797 -52426.1441 310.8764 -12448.2405 -159.1282 455525.8885 9.2024 7.0422 SMD 786300 -10.5671 -10.2488 1.57111 0 0 -281.814 PRESSURE: 786300 -11244 -46.1109 24.767 -46.1109 -12284.7 45.5562 15.2578 44.4042 -13444 GPRESSURE: 786300 947.181 -8.68824 154.253 18.2422 197.337 2.76719 58.9762 330.177 -994.552 PRESSAVG: 786300 747.21 74.7986 47.7646 74.7986 507.29 -10.1655 33.2994 -12.2343 -1208.43 GPRESSAVG: 786300 749.781 66.7916 48.0999 82.9149 499.856 -10.9452 21.5587 7.89584 -1207.5 ENERGY: 786300 6449.6242 12167.3179 5046.4306 252.1136 -113353.7753 1160.3818 1.4071 0.0000 35652.0477 -52624.4524 312.3611 -88276.5001 -52437.5455 311.2858 -12324.2259 49.9889 455181.8940 15.3581 14.0443 SMD 786400 -10.2733 -10.5307 1.78754 0 0 -296.922 PRESSURE: 786400 -11465.2 -277.392 58.3954 -277.392 -11241.4 -561.636 48.4471 -565.796 -13005.1 GPRESSURE: 786400 777.601 -96.7858 299.578 -132.302 1135.46 -230.408 22.5212 -382.425 -517.063 PRESSAVG: 786400 775.045 32.9823 46.5854 32.9823 523.091 -98.0361 37.436 -102.817 -1169.71 GPRESSAVG: 786400 780.741 31.4241 39.1387 30.7611 518.281 -113.684 37.2721 -102.968 -1172.91 ENERGY: 786400 6388.7389 12332.3742 5119.9502 251.9633 -113453.9397 1371.7142 1.8464 0.0000 35340.6402 -52646.7124 309.6327 -87987.3525 -52466.3226 311.2071 -11903.8961 465.3342 453591.6753 42.8093 42.0357 SMD 786500 -10.484 -10.7762 1.58656 0 0 -283.027 PRESSURE: 786500 -11287 -171.439 -119.681 -171.439 -12252.5 -11.8459 -129.668 -21.9861 -13897.6 GPRESSURE: 786500 765.03 52.114 -12.6379 -70.4444 221.62 -5.59454 128.17 31.6114 -1505.62 PRESSAVG: 786500 718.485 -18.3724 153.021 -18.3724 517.9 -3.30199 144.743 -13.8702 -1217.69 GPRESSAVG: 786500 711.325 -36.5584 150.389 -18.0933 528.01 1.12754 148.576 -25.6613 -1213.75 ENERGY: 786500 6373.8043 12356.4157 5076.8915 248.8361 -113047.5919 970.9362 1.3601 0.0000 35382.1290 -52637.2191 309.9962 -88019.3481 -52459.0943 310.6751 -12479.0471 -172.9915 454360.6104 6.2301 8.5294 SMD 786600 -10.7223 -10.754 1.56874 0 0 -281.858 PRESSURE: 786600 -11464.8 -442.491 113.716 -442.491 -11546.4 217.787 94.5727 212.337 -13692.5 GPRESSURE: 786600 716.857 -323.881 184.206 -295.902 488.492 74.6671 201.863 -57.4508 -1465.28 PRESSAVG: 786600 739.504 -35.0957 104.75 -35.0957 481.306 176.016 91.0373 167.76 -1266.92 GPRESSAVG: 786600 737.45 -38.4089 109.35 -44.7982 475.666 170.232 91.4712 168.361 -1263.22 ENERGY: 786600 6394.7694 12284.3153 5039.4663 264.0934 -113380.8937 1112.9535 2.9419 0.0000 35582.9721 -52699.3819 311.7559 -88282.3540 -52514.7273 310.5013 -12234.5727 -86.6454 454824.7346 -15.3718 -16.7010 SMD 786700 -10.882 -10.8852 1.50387 0 0 -277.42 PRESSURE: 786700 -11207.5 115.222 -242.35 115.222 -12104.7 281.341 -259.285 269.505 -13309.8 GPRESSURE: 786700 866.369 61.7738 -8.99722 16.5773 172.313 259.595 -116.559 31.8944 -1265.14 PRESSAVG: 786700 787.526 -127.753 200.25 -127.753 486.159 92.6326 182.477 84.718 -1257.62 GPRESSAVG: 786700 790.046 -110.153 206.044 -124.107 487.875 97.5638 194.463 78.4351 -1261.17 ENERGY: 786700 6454.1943 12288.1683 5074.5042 248.2677 -113226.5617 1019.5226 3.5931 0.0000 35302.3240 -52835.9874 309.2970 -88138.3114 -52642.3796 310.2803 -12207.3146 -75.4876 454095.8808 5.3558 5.5835 SMD 786800 -10.6336 -10.8717 1.65991 0 0 -288.331 PRESSURE: 786800 -11790.6 23.3546 103.718 23.3546 -12300.6 333.069 84.1175 314.041 -13910.4 GPRESSURE: 786800 364.646 -6.67894 143.746 37.0836 66.8896 231.824 78.8567 174.192 -1902.26 PRESSAVG: 786800 586.037 -53.5445 19.3959 -53.5445 478.913 65.9814 -0.829158 49.4877 -1146.02 GPRESSAVG: 786800 589.866 -60.3786 16.3576 -52.1109 479.754 68.4556 -1.78421 54.1213 -1150.88 ENERGY: 786800 6439.3185 12168.1482 5105.0819 247.0143 -113207.3848 1115.8295 3.2199 0.0000 35266.8950 -52861.8775 308.9866 -88128.7725 -52672.0241 309.4406 -12667.1823 -490.2412 455194.1263 -27.0239 -27.0865 SMD 786900 -10.7018 -10.6343 1.89807 0 0 -304.948 PRESSURE: 786900 -10943.5 -56.7133 180.882 -56.7133 -11419.2 118.293 159.154 94.9185 -12891 GPRESSURE: 786900 1132.05 88.3348 95.3709 -6.32196 649.222 26.6393 22.7649 -118.061 -900.81 PRESSAVG: 786900 722.919 -32.9687 41.9749 -32.9687 484.346 36.8306 22.7516 14.9747 -1185.29 GPRESSAVG: 786900 718.966 -33.3148 37.212 -35.4222 479.432 28.926 24.4751 17.3841 -1177.11 ENERGY: 786900 6299.1871 12026.8291 5063.9292 256.7869 -113313.9918 1369.2746 3.7462 0.0000 35361.3507 -52932.8878 309.8142 -88294.2386 -52744.3222 308.9144 -11751.2281 293.4879 454938.9139 7.3244 7.0967 SMD 787000 -10.4941 -10.6391 2.14078 0 0 -321.881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 787000 -11539.7 -95.4708 -28.3954 -95.4708 -12271.6 -370.919 -53.6566 -379.204 -13602.1 GPRESSURE: 787000 121.802 92.6732 117.789 21.5911 188.696 -287.372 33.5273 -248.861 -1422.95 PRESSAVG: 787000 704.376 -12.369 50.9817 -12.369 484.969 52.0027 26.4803 36.2733 -1094.72 GPRESSAVG: 787000 704.817 -10.3689 57.006 -18.3719 490.048 50.3555 18.6017 42.7429 -1098.31 TIMING: 787000 CPU: 18292.4, 0.0232738/step Wall: 18292.4, 0.0232738/step, 33.7018 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 787000 6368.6452 12356.1321 5065.6913 243.3929 -113357.4901 1130.7578 2.6253 0.0000 35326.5232 -52863.7222 309.5090 -88190.2454 -52676.2138 308.8105 -12471.1502 -370.8169 455565.7731 31.5431 32.1842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 787000 WRITING COORDINATES TO DCD FILE AT STEP 787000 WRITING COORDINATES TO RESTART FILE AT STEP 787000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 787000 FINISHED WRITING RESTART VELOCITIES SMD 787100 -10.6186 -10.871 2.21492 0 0 -327.101 PRESSURE: 787100 -11472.8 83.9005 249.742 83.9005 -11650.8 29.6704 225.702 29.8763 -13117.6 GPRESSURE: 787100 459.945 -57.558 511.17 64.5336 442.562 65.6301 41.4247 5.59026 -1026.72 PRESSAVG: 787100 663.169 -47.5933 107.597 -47.5933 518.722 19.2162 80.4051 12.0249 -1109.96 GPRESSAVG: 787100 666.512 -41.7468 101.445 -42.2434 516.983 25.3312 82.3303 -0.95402 -1109.23 ENERGY: 787100 6358.6409 12158.9797 5054.1463 239.7848 -113147.5062 1120.6593 3.1995 0.0000 35343.6052 -52868.4904 309.6587 -88212.0956 -52678.9144 309.7901 -12080.3829 -41.4039 456563.7035 23.9764 24.7553 SMD 787200 -10.8558 -10.9072 1.97513 0 0 -310.511 PRESSURE: 787200 -11092.7 -293.249 -35.5367 -293.249 -11567.4 -95.1577 -57.8433 -90.267 -12999.5 GPRESSURE: 787200 844.266 -282.792 116.263 -220.236 557.236 44.0464 -76.7433 33.9315 -981.487 PRESSAVG: 787200 657.392 -63.9691 168.943 -63.9691 424.222 53.4063 145.271 56.9661 -1054.6 GPRESSAVG: 787200 661.552 -69.6862 174.192 -69.5797 426.888 52.4893 142.404 62.5308 -1054.82 ENERGY: 787200 6356.8297 12315.7648 5140.9916 247.3267 -113307.3877 1220.5543 2.6712 0.0000 35102.3093 -52920.9401 307.5446 -88023.2494 -52732.4637 308.0987 -11886.5007 140.0052 456873.7079 9.0049 11.2056 SMD 787300 -10.6443 -10.831 1.79456 0 0 -298.034 PRESSURE: 787300 -11543 40.6436 11.5266 40.6436 -12153 -191.676 -9.98712 -183.344 -13043.1 GPRESSURE: 787300 879.626 -7.95426 54.5985 -67.1108 232.519 -204.395 76.1143 -92 -841.143 PRESSAVG: 787300 669.182 -153.499 62.8277 -153.499 472.959 11.8566 41.2914 20.5222 -1131.28 GPRESSAVG: 787300 667.847 -158.818 64.1544 -147.652 477.7 21.1821 41.2289 18.7428 -1129.23 ENERGY: 787300 6400.0892 12243.1275 5073.6673 266.7175 -113364.1302 1236.1807 2.3946 0.0000 35191.0772 -52950.8762 308.3223 -88141.9534 -52761.3823 308.8715 -12246.3663 90.3339 455612.9376 3.6191 5.4402 SMD 787400 -10.8713 -10.7527 1.80741 0 0 -298.997 PRESSURE: 787400 -11688.2 -180.68 93.0609 -180.68 -12120 486.566 69.2439 485.154 -12920.3 GPRESSURE: 787400 484.08 -17.5915 79.4655 90.7399 249.938 466.845 -17.8146 117.365 -824.286 PRESSAVG: 787400 712.546 -115.437 151.552 -115.437 417.458 99.3798 133.787 103.668 -1168.85 GPRESSAVG: 787400 713.268 -108.354 152.657 -111.942 408.621 89.9771 138.407 109.331 -1171.02 ENERGY: 787400 6339.0723 12356.4940 5101.1780 240.4992 -113430.4290 1161.8039 2.7937 0.0000 35338.4923 -52890.0957 309.6139 -88228.5880 -52704.1228 308.9420 -12242.8635 -30.0893 455179.4382 -12.9476 -16.3764 SMD 787500 -10.7158 -10.885 1.91177 0 0 -306.317 PRESSURE: 787500 -11803.4 -14.014 137.931 -14.014 -11744.8 260.041 108.693 253.381 -13554.1 GPRESSURE: 787500 605.664 18.4223 44.4604 262.781 319.108 227.443 166.858 70.7415 -1585.36 PRESSAVG: 787500 717.567 6.62993 48.8331 6.62993 469.569 63.4684 19.5699 57.6969 -1209.54 GPRESSAVG: 787500 714.189 5.75933 40.4124 2.82809 468.925 61.9533 13.8529 41.8119 -1211.63 ENERGY: 787500 6430.5051 12335.5033 5054.4847 249.7080 -113324.0601 1152.2275 3.4824 0.0000 35235.5124 -52862.6368 308.7116 -88098.1491 -52677.4866 309.4772 -12367.4172 -220.1965 455607.9032 -7.4664 -9.5047 SMD 787600 -10.208 -10.5371 1.79265 0 0 -298.11 PRESSURE: 787600 -11281.5 101.805 16.9453 101.805 -11388.1 124.366 -16.8414 125.42 -13148.8 GPRESSURE: 787600 1138.12 -61.7949 172.972 148.466 1029.79 -47.3613 230.091 244.822 -991.125 PRESSAVG: 787600 678.203 -93.5632 70.8982 -93.5632 511.338 89.6947 40.2559 89.1472 -1163.38 GPRESSAVG: 787600 678.866 -91.1954 76.544 -97.3844 519.434 98.3767 41.4453 109.914 -1164.52 ENERGY: 787600 6428.5913 12224.8504 5045.2229 234.5816 -113502.1068 1428.6063 4.4607 0.0000 35325.5134 -52810.2801 309.5002 -88135.7935 -52624.6050 309.6943 -11939.4632 392.2634 454940.2077 8.7199 11.2597 SMD 787700 -10.3013 -10.5714 1.81584 0 0 -299.791 PRESSURE: 787700 -12049.7 2.51577 21.5608 2.51577 -11897 -0.570624 -3.03808 2.20993 -13698.9 GPRESSURE: 787700 159.603 -54.2738 115.601 -11.6815 471.829 -198.315 11.1683 -108.508 -1500.62 PRESSAVG: 787700 571.96 -10.4322 64.165 -10.4322 420.127 86.3459 34.9091 91.9766 -1160.08 GPRESSAVG: 787700 573.864 -6.83793 59.3198 -16.5767 415.04 78.6255 47.4619 84.4929 -1161.26 ENERGY: 787700 6479.4344 12010.6369 5064.8980 231.3877 -113187.7541 1239.3235 2.1004 0.0000 35409.0436 -52750.9296 310.2320 -88159.9733 -52569.1761 309.9213 -12548.5364 -289.7307 455593.2632 -55.9984 -57.4515 SMD 787800 -10.842 -10.5395 2.01776 0 0 -313.889 PRESSURE: 787800 -11580.6 260.001 193.104 260.001 -11789.3 328.345 175.585 330.252 -13559 GPRESSURE: 787800 308.934 259.981 218.431 175.052 254.385 350.687 63.962 342.162 -1445.05 PRESSAVG: 787800 652.351 -45.8674 70.7363 -45.8674 517.662 94.4695 52.5539 94.4519 -1170.75 GPRESSAVG: 787800 647.643 -53.356 73.9461 -26.1556 507.964 90.0933 46.7128 90.076 -1166.31 ENERGY: 787800 6312.4853 12255.3681 5012.3345 250.4502 -112992.8644 1050.5069 2.2397 0.0000 35416.5475 -52692.9321 310.2978 -88109.4796 -52504.8021 310.1102 -12309.6165 -293.9118 456668.8675 -0.2448 -3.5675 SMD 787900 -11.1303 -10.5395 1.88564 0 0 -304.779 PRESSURE: 787900 -11530 108.825 348.689 108.825 -11658.3 -100.466 332.16 -97.0163 -13900.6 GPRESSURE: 787900 506.184 57.1903 235.423 -10.0853 469.212 -161.963 525.762 153.389 -1692.32 PRESSAVG: 787900 629.982 11.7008 79.4868 11.7008 561.429 62.3413 63.6261 64.1269 -1201.17 GPRESSAVG: 787900 641.653 18.4737 73.7009 1.42767 565.89 63.0941 66.0538 70.7718 -1195.76 ENERGY: 787900 6453.1672 12297.1365 5084.8126 238.4603 -113049.0447 1089.8650 1.9418 0.0000 35204.3554 -52679.3061 308.4387 -87883.6614 -52497.4356 310.3744 -12362.9825 -238.9731 456254.5112 -3.2530 3.9259 SMD 788000 -10.6026 -10.5567 2.40828 0 0 -341.161 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 788000 -11838.4 -158.774 17.0226 -158.774 -11883.9 -168.323 4.63025 -163.235 -13268.7 GPRESSURE: 788000 380.537 -150.874 159.605 -130.972 276.87 -217.92 241.286 137.279 -1292.16 PRESSAVG: 788000 674.484 -19.4643 48.0465 -19.4643 449.242 4.28473 34.1374 7.66791 -1123.52 GPRESSAVG: 788000 675.281 -22.6202 60.2315 -25.2087 450.461 12.4921 27.7237 9.20888 -1134.97 TIMING: 788000 CPU: 18315.7, 0.0232246/step Wall: 18315.7, 0.0232246/step, 33.6241 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 788000 6536.0932 12248.2997 5039.7102 249.1620 -113161.7414 1058.1271 1.5853 0.0000 35411.2019 -52617.5620 310.2509 -88028.7639 -52430.6433 310.9808 -12330.3223 -211.5835 455530.3024 0.0690 -3.0777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 788000 WRITING COORDINATES TO DCD FILE AT STEP 788000 WRITING COORDINATES TO RESTART FILE AT STEP 788000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 788000 FINISHED WRITING RESTART VELOCITIES SMD 788100 -10.6856 -10.5179 2.05826 0 0 -316.912 PRESSURE: 788100 -11114.1 -107.927 45.219 -107.927 -11758.3 -234.02 31.2029 -223.175 -12738.9 GPRESSURE: 788100 1530.85 82.937 102.828 68.783 811.413 27.8762 49.7898 29.8005 -693.989 PRESSAVG: 788100 673.231 -46.9483 2.50714 -46.9483 456.474 -31.6898 -10.9695 -22.595 -1110.72 GPRESSAVG: 788100 676.579 -53.5925 5.3201 -32.7489 456.1 -28.6191 -4.01899 -24.0005 -1109.21 ENERGY: 788100 6426.2102 12166.8436 5087.4106 258.1579 -113524.8207 1357.4435 1.2244 0.0000 35565.2330 -52662.2975 311.6005 -88227.5304 -52476.5931 310.5789 -11870.4260 549.4233 454524.7301 6.3288 7.8221 SMD 788200 -10.4207 -10.6777 2.08163 0 0 -318.605 PRESSURE: 788200 -11864 -202.877 -250.281 -202.877 -12027 -132.394 -270.432 -122.741 -13414.5 GPRESSURE: 788200 446.355 -148.732 -69.6665 4.43731 534.383 -24.0922 31.3618 -12.4004 -1298.15 PRESSAVG: 788200 673.948 8.84057 -6.95269 8.84057 454.003 2.16258 -24.0272 9.18498 -1198.17 GPRESSAVG: 788200 663.775 18.9671 -11.4903 10.7565 455.034 -0.587449 -24.686 7.32295 -1189.94 ENERGY: 788200 6402.8831 12321.6749 5026.2053 255.5217 -113493.1456 1266.9292 1.1936 0.0000 35517.0848 -52701.6529 311.1786 -88218.7377 -52519.7443 311.0472 -12435.1714 -105.8041 455495.9318 -23.4079 -23.7113 LDB: ============= START OF LOAD BALANCING ============== 18364.7 LDB: ============== END OF LOAD BALANCING =============== 18364.7 SMD 788300 -10.5836 -10.9722 1.86345 0 0 -303.516 PRESSURE: 788300 -11320 -229.67 -205.685 -229.67 -11895.1 -118.117 -222.899 -111.183 -12955.4 GPRESSURE: 788300 872.88 -66.7658 -136.138 -83.9737 602.896 84.4617 -116.668 -93.8245 -716.481 PRESSAVG: 788300 638.778 -26.7887 -42.8075 -26.7887 457.195 -12.5544 -61.7256 -6.39924 -1067.36 GPRESSAVG: 788300 639.561 -32.987 -50.1892 -27.947 462.945 -16.4814 -65.9394 -1.70723 -1074.26 ENERGY: 788300 6416.0330 12203.0257 5047.8385 245.3161 -113079.4888 1170.3142 1.6081 0.0000 35235.1656 -52760.1876 308.7086 -87995.3532 -52584.0684 310.3530 -12056.8317 253.0983 455797.1954 9.5368 9.4169 LDB: ============= START OF LOAD BALANCING ============== 18367 LDB: TIME 18367 LOAD: AVG 1.54739 MAX 1.59846 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2644 LDB: TIME 18367 LOAD: AVG 1.54739 MAX 1.59846 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2644 LDB: ============== END OF LOAD BALANCING =============== 18367 SMD 788400 -10.3621 -10.5958 1.97295 0 0 -311.193 PRESSURE: 788400 -11843.3 -97.5485 -139.956 -97.5485 -12168.1 -262.471 -157.796 -255.592 -13333.6 GPRESSURE: 788400 317.254 -36.9521 -247.97 17.5182 387.458 -173.488 -27.6586 -60.514 -981.46 PRESSAVG: 788400 540.219 -34.7619 -61.1347 -34.7619 490.5 -104.529 -79.9885 -97.3774 -995.33 GPRESSAVG: 788400 536.132 -28.4027 -70.7422 -47.8544 486.19 -99.1135 -81.4716 -103.173 -992.237 ENERGY: 788400 6433.7382 12335.4263 5056.4705 237.2754 -113088.7680 973.8238 2.1201 0.0000 35308.4062 -52741.5075 309.3503 -88049.9137 -52551.5943 309.9340 -12448.3075 -92.2492 455908.5379 11.7963 10.0284 SMD 788500 -10.4128 -10.7643 1.76105 0 0 -296.54 PRESSURE: 788500 -11090.4 -484.802 -27.3928 -484.802 -11599.1 -246.436 -52.4903 -247.208 -12783.6 GPRESSURE: 788500 676.994 -159.497 54.5769 -330.582 622.601 -120.543 -50.5931 -160.495 -795.24 PRESSAVG: 788500 446.527 -40.7083 -7.11341 -40.7083 443.354 -4.7262 -29.1343 -0.727222 -955.226 GPRESSAVG: 788500 440.882 -39.9167 2.64989 -36.6107 443.538 2.92373 -28.2043 5.76398 -948.879 ENERGY: 788500 6404.9105 12300.9652 5043.5899 242.4416 -113217.3009 1166.7853 2.1917 0.0000 35242.6516 -52813.7651 308.7742 -88056.4167 -52627.6382 309.4345 -11824.3386 168.1187 455472.1097 -21.7818 -21.4864 SMD 788600 -10.4274 -10.3045 1.56024 0 0 -282.657 PRESSURE: 788600 -11613.7 -142.103 -74.632 -142.103 -11161.4 235.22 -94.5163 241.66 -13137.5 GPRESSURE: 788600 307.791 104.927 32.6855 18.4434 740.615 299.588 -158.953 65.0512 -1128.42 PRESSAVG: 788600 530.861 -16.0682 -93.0188 -16.0682 644.761 -0.629 -115.944 3.53358 -1178.26 GPRESSAVG: 788600 537.726 -14.5247 -95.3835 -10.4586 639.155 -12.1786 -111.483 3.18939 -1186.91 ENERGY: 788600 6357.8384 12191.4533 5030.9605 239.1837 -113300.6518 1230.0400 2.0900 0.0000 35389.7394 -52859.3464 310.0629 -88249.0859 -52671.0155 309.5757 -11970.8909 -26.6718 455933.6059 -0.8809 -3.3444 SMD 788700 -10.4617 -10.1891 1.5075 0 0 -279.062 PRESSURE: 788700 -11642.7 114.819 -60.0325 114.819 -11047.8 534.787 -71.3091 533.134 -13531.3 GPRESSURE: 788700 528.669 79.8506 50.6151 148.2 657.045 580.323 -28.5571 456.277 -1466.05 PRESSAVG: 788700 541.009 106.307 -44.6642 106.307 615.931 33.4078 -56.9718 35.1267 -1133.3 GPRESSAVG: 788700 544.384 88.9088 -34.6774 107.388 619.204 45.7456 -55.3082 24.9002 -1136.9 ENERGY: 788700 6401.6076 12337.4930 5045.2743 258.5616 -113301.3875 1122.5497 1.3512 0.0000 35335.4160 -52799.1341 309.5869 -88134.5501 -52610.9752 309.5673 -12073.9287 -93.4443 455416.2393 7.8807 8.8953 SMD 788800 -10.3101 -10.2901 1.68309 0 0 -291.332 PRESSURE: 788800 -11277.9 214.666 77.0078 214.666 -11410.9 -42.6145 61.2251 -44.6375 -13261.2 GPRESSURE: 788800 894.326 147.927 161.315 125.435 698.23 -26.7932 83.488 69.2541 -1202.22 PRESSAVG: 788800 521.113 92.4912 58.9045 92.4912 602.325 86.4314 45.0038 82.5235 -1091.74 GPRESSAVG: 788800 520.015 104.169 53.4568 91.7105 612.358 73.8352 30.1778 84.5777 -1083.86 ENERGY: 788800 6366.9813 12298.6153 5068.0616 257.6870 -113286.5022 1128.5902 1.7131 0.0000 35362.0096 -52802.8441 309.8199 -88164.8537 -52610.4408 310.3233 -11983.3580 130.1126 455493.9674 10.5665 16.1711 SMD 788900 -9.62507 -9.75732 1.59487 0 0 -285.272 PRESSURE: 788900 -11493.6 148.13 -217.142 148.13 -11723.2 -51.218 -240.558 -51.7467 -13276.1 GPRESSURE: 788900 550.81 56.1553 -228.643 -6.96628 511.71 29.9947 -145.001 40.1708 -1224.46 PRESSAVG: 788900 669.849 124.936 37.2238 124.936 618.51 16.2796 17.5607 18.3405 -1173.3 GPRESSAVG: 788900 675.115 121.687 34.6646 118.838 604.866 25.2195 32.0176 16.0839 -1171.7 ENERGY: 788900 6404.8560 12204.8129 5035.9774 257.0310 -113075.0330 1105.3720 2.0121 0.0000 35268.6003 -52796.3712 309.0015 -88064.9716 -52604.9507 309.6362 -12164.2862 -53.9808 456270.6650 38.3522 36.0941 SMD 789000 -9.64371 -9.92541 1.74593 0 0 -295.836 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 789000 -11741.9 -187.691 -239.716 -187.691 -12020.2 63.1397 -255.67 59.2197 -13801.1 GPRESSURE: 789000 356.368 -131.929 -184.133 -102.523 102.15 63.72 -301.283 -63.6841 -1265.61 PRESSAVG: 789000 522.254 46.1236 52.6347 46.1236 582.274 94.4477 34.3947 92.0738 -1137.46 GPRESSAVG: 789000 514.69 43.9625 62.3482 52.8508 583.894 87.4476 31.3662 95.8297 -1139.16 TIMING: 789000 CPU: 18338.9, 0.0232306/step Wall: 18338.9, 0.0232306/step, 33.6263 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 789000 6350.9237 12279.1762 5066.4503 245.5550 -112803.4231 804.5574 3.0137 0.0000 35243.9635 -52809.7832 308.7857 -88053.7466 -52614.8810 309.3998 -12521.0735 -269.0292 456649.2840 -10.9760 -13.5242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 789000 WRITING COORDINATES TO DCD FILE AT STEP 789000 WRITING COORDINATES TO RESTART FILE AT STEP 789000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 789000 FINISHED WRITING RESTART VELOCITIES SMD 789100 -10.0068 -10.3859 1.86827 0 0 -304.406 PRESSURE: 789100 -11271.3 252.061 -2.40395 252.061 -10781 -183.651 -11.7443 -187.58 -12978.8 GPRESSURE: 789100 1054.31 262.966 -38.2784 331.207 1276.49 25.1854 -15.1854 6.3188 -486.739 PRESSAVG: 789100 635.874 19.9255 36.3166 19.9255 573.49 47.7516 24.8304 40.9334 -1140.95 GPRESSAVG: 789100 642.165 29.3847 24.8858 19.3082 577.047 49.7973 25.466 47.9396 -1148.54 ENERGY: 789100 6385.3019 12285.0277 5020.9690 252.8284 -113586.7860 1409.7034 1.5673 0.0000 35469.4560 -52761.9324 310.7613 -88231.3883 -52574.3950 309.9390 -11677.0298 614.6870 454069.0845 22.8056 23.5589 SMD 789200 -10.4104 -10.7311 1.66649 0 0 -290.456 PRESSURE: 789200 -11951.5 68.758 7.36606 68.758 -11704.4 242.92 -11.2262 239.999 -13361.3 GPRESSURE: 789200 268.994 16.4692 -152.037 -50.2449 407.654 26.8842 -18.4881 165.706 -1205.64 PRESSAVG: 789200 583.549 1.41651 -56.6474 1.41651 600.901 45.8472 -64.2697 39.2996 -1171.62 GPRESSAVG: 789200 573.061 -6.75216 -57.3589 -0.973049 602.079 47.933 -70.9439 25.2737 -1167.39 ENERGY: 789200 6420.8990 12252.7695 5064.3045 245.9932 -113218.0760 1022.9628 2.0866 0.0000 35402.0093 -52807.0510 310.1704 -88209.0603 -52625.5057 310.1384 -12339.0896 -176.3300 455076.5459 4.2752 2.5830 SMD 789300 -10.4077 -10.6172 2.11006 0 0 -321.344 PRESSURE: 789300 -11927.1 -107.317 -157.52 -107.317 -11347.1 417.674 -162.789 408.181 -13561.9 GPRESSURE: 789300 342.431 -145.045 -250.711 -59.7376 494.654 454.74 -195.095 259.815 -1509.14 PRESSAVG: 789300 572.297 47.4962 13.2122 47.4962 569.809 125.853 2.22585 121.738 -1127.96 GPRESSAVG: 789300 575.885 45.3461 15.7514 57.0872 569.68 116.942 -0.780317 134.043 -1126.9 ENERGY: 789300 6493.7165 12205.0807 4998.4423 242.1017 -113184.3098 1049.8940 1.5041 0.0000 35409.0861 -52784.4844 310.2324 -88193.5705 -52594.8874 310.6025 -12278.7133 -224.0171 455573.5222 4.7166 6.2210 SMD 789400 -10.2896 -10.7685 1.85403 0 0 -303.625 PRESSURE: 789400 -12026.3 -286.69 -319.405 -286.69 -12106.3 389.884 -324.531 387.667 -13988.7 GPRESSURE: 789400 172.639 -11.7839 -146.859 -313.629 -113.365 336.78 -155.466 306.614 -1857.95 PRESSAVG: 789400 584.869 -12.1831 -61.2302 -12.1831 601.453 214.956 -69.9811 208.489 -1109.41 GPRESSAVG: 789400 593.512 -3.30443 -55.7453 -23.3675 600.12 224.417 -69.0111 202.797 -1109.62 ENERGY: 789400 6473.1448 12203.6738 5020.6281 267.3951 -113126.9743 904.3141 1.7375 0.0000 35431.6856 -52824.3954 310.4304 -88256.0810 -52638.3836 309.9662 -12707.0903 -599.5575 456383.2348 25.6373 28.0044 SMD 789500 -10.44 -10.6014 1.94824 0 0 -310.241 PRESSURE: 789500 -11627.3 -68.4986 -380.648 -68.4986 -11273 237.465 -400.216 231.468 -12231.9 GPRESSURE: 789500 996.111 -176.144 -211.15 22.865 1164.4 441.849 -230.015 299.729 -277.293 PRESSAVG: 789500 563.864 65.8327 -89.0574 65.8327 472.301 273.651 -101.117 267.702 -1025.67 GPRESSAVG: 789500 555.53 61.1713 -91.183 66.4699 475.134 265.872 -97.9876 267.899 -1025.26 ENERGY: 789500 6476.3666 12144.3587 4969.0376 257.4841 -113562.8565 1496.4170 2.9159 0.0000 35318.4854 -52897.7912 309.4386 -88216.2767 -52714.6234 309.5351 -11710.7097 627.7384 455027.4942 3.4968 1.8013 SMD 789600 -10.4125 -10.5883 1.8156 0 0 -301.094 PRESSURE: 789600 -11698.7 -246.516 -554.295 -246.516 -11988.9 -38.8483 -573.42 -47.201 -13207.7 GPRESSURE: 789600 567.445 -162.021 -326.814 -145.258 170.831 79.7422 -309.412 40.793 -1255.92 PRESSAVG: 789600 507.173 -24.9504 -54.406 -24.9504 455.774 175.535 -76.8599 168.125 -985.131 GPRESSAVG: 789600 504.738 -28.8503 -53.6433 -26.829 455.961 177.974 -86.636 171.83 -987.041 ENERGY: 789600 6436.8673 12181.4306 5066.0296 256.3923 -113115.6731 991.8071 3.2785 0.0000 35271.2887 -52908.5789 309.0251 -88179.8677 -52719.8835 310.0526 -12298.4496 -172.5490 455710.3603 -7.3946 -8.7807 SMD 789700 -10.2305 -10.7091 1.70438 0 0 -293.436 PRESSURE: 789700 -12176.4 46.1285 -251.379 46.1285 -11926.5 157.182 -271.827 161.331 -12610.1 GPRESSURE: 789700 302.425 -44.7245 -171.031 98.2533 439.901 207.387 -30.3874 28.6917 -602.853 PRESSAVG: 789700 447.318 -26.6745 -92.1562 -26.6745 437.662 96.6412 -112.052 96.9109 -916.887 GPRESSAVG: 789700 452.026 -28.7478 -96.7248 -31.7337 438.634 98.0805 -99.4806 86.6323 -920.753 ENERGY: 789700 6392.4967 12273.7320 5055.0703 260.8932 -113268.7500 1123.5504 2.9868 0.0000 35297.9919 -52862.0287 309.2591 -88160.0205 -52677.8987 309.4586 -12237.6490 46.4914 454629.7767 -10.6357 -10.0311 SMD 789800 -10.4306 -10.5043 1.50218 0 0 -279.457 PRESSURE: 789800 -12182.9 -21.6458 -95.6517 -21.6458 -11794.1 282.959 -114.833 280.818 -13114.8 GPRESSURE: 789800 86.7434 -77.6195 -182.129 -54.4588 731.572 338.379 -114.078 202.488 -962.552 PRESSAVG: 789800 381.419 -33.7464 -43.5172 -33.7464 564.885 68.3114 -66.289 69.4949 -990.703 GPRESSAVG: 789800 381.613 -24.3978 -54.6416 -23.9175 567.748 71.0177 -70.4255 63.332 -989.086 ENERGY: 789800 6440.7150 12283.2345 5045.9170 249.9607 -113155.7298 941.8514 3.5363 0.0000 35229.3604 -52961.1546 308.6577 -88190.5150 -52779.1594 310.2190 -12363.9229 -48.0792 455235.6457 -14.7999 -13.2413 SMD 789900 -10.4755 -10.7028 1.54496 0 0 -282.499 PRESSURE: 789900 -11901.7 274.222 145.2 274.222 -11910.3 122.756 127.584 118.628 -13581.6 GPRESSURE: 789900 277.164 135.296 3.69791 143.946 391.295 68.6623 9.25929 137.807 -1608.64 PRESSAVG: 789900 467.906 33.629 21.3444 33.629 599.351 147.631 3.71648 143.441 -1053.17 GPRESSAVG: 789900 458.505 24.4237 31.5201 28.951 594.543 134.858 -0.543056 167.711 -1050.02 ENERGY: 789900 6567.3807 12110.9448 5043.4362 241.6831 -113055.6061 1140.4401 3.6633 0.0000 34998.7058 -52949.3522 306.6369 -87948.0580 -52766.4587 308.6706 -12464.5199 -313.3951 455075.0544 4.6953 1.0080 SMDTITLE: TS CURRENT_POSITION FORCE SMD 790000 -10.3137 -10.8536 1.44532 0 0 -275.645 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 790000 -11105.6 -333.258 150.848 -333.258 -11559.7 -25.2291 140.347 -38.2584 -12738.1 GPRESSURE: 790000 924.937 -89.2636 -126.4 -65.3716 604.921 208.41 -53.7276 244.384 -598.205 PRESSAVG: 790000 533.249 15.6655 -23.2117 15.6655 471.959 249.501 -33.6558 241.025 -1018.09 GPRESSAVG: 790000 533.777 22.6336 -20.6884 19.2901 476.3 260.714 -30.5216 230.511 -1018.88 TIMING: 790000 CPU: 18362.2, 0.0232808/step Wall: 18362.2, 0.0232808/step, 33.6925 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790000 6433.1536 12206.5566 5026.2983 251.4945 -113281.1272 1092.6235 2.7298 0.0000 35256.4843 -53011.7867 308.8954 -88268.2710 -52825.8100 308.8802 -11801.1438 310.5513 454924.1083 -4.2930 -2.9332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 790000 WRITING COORDINATES TO DCD FILE AT STEP 790000 WRITING COORDINATES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART VELOCITIES SMD 790100 -10.4147 -10.9663 1.8349 0 0 -302.783 PRESSURE: 790100 -12224.1 -47.3843 -156.895 -47.3843 -11885.6 247.863 -162.982 248.096 -13255.9 GPRESSURE: 790100 112.067 -2.14457 -313.636 10.0115 239.433 140.549 -8.35658 122.353 -1419.07 PRESSAVG: 790100 489.879 -51.9767 -68.3532 -51.9767 541.701 165.664 -81.0023 163.079 -1120.11 GPRESSAVG: 790100 498.446 -57.2553 -67.224 -49.4607 536.275 164.058 -80.1991 164.759 -1112.07 ENERGY: 790100 6470.1790 12143.4896 4978.9871 241.5401 -113538.5607 1296.6686 2.1791 0.0000 35378.3745 -53027.1428 309.9633 -88405.5173 -52843.9680 309.2426 -12455.1870 -355.8573 455663.0460 -29.5094 -25.7814 SMD 790200 -10.2394 -10.7912 1.84257 0 0 -303.385 PRESSURE: 790200 -11912 -108.85 -291.132 -108.85 -11590.3 182.139 -302.556 176.023 -13141.3 GPRESSURE: 790200 113.637 -42.5317 -294.091 -49.0006 634.682 44.1456 -101.343 222.894 -1356.12 PRESSAVG: 790200 446.43 38.6548 -41.2101 38.6548 577.158 268.865 -54.0559 270.067 -1023.43 GPRESSAVG: 790200 444.128 40.7305 -48.5516 30.5302 581.436 271.973 -51.0666 269.045 -1027.74 ENERGY: 790200 6387.4634 12252.2721 5039.8825 263.1490 -113028.2954 933.2576 3.0412 0.0000 35139.0288 -53010.2008 307.8663 -88149.2296 -52821.5778 308.9906 -12214.5376 -202.6013 455794.7385 0.0537 -0.7244 SMD 790300 -10.7112 -10.631 1.70861 0 0 -294.147 PRESSURE: 790300 -11469.9 -222.174 -348.777 -222.174 -11148.1 382.462 -358.451 380.564 -12462.1 GPRESSURE: 790300 1044.02 -235.634 -132.563 -89.1457 1138.01 138.654 -514.509 307.968 -430.285 PRESSAVG: 790300 389.09 -56.953 -60.6717 -56.953 580.961 197.26 -75.653 196.216 -1006.15 GPRESSAVG: 790300 392.576 -55.6442 -56.5385 -53.6152 583.727 187.152 -83.7502 191.505 -1005.37 ENERGY: 790300 6462.6316 12134.6459 5054.8646 255.2080 -113444.6422 1311.1125 1.4841 0.0000 35234.4291 -52990.2664 308.7022 -88224.6956 -52808.2795 308.9578 -11693.3738 583.9139 454153.6786 -12.0317 -9.6897 SMD 790400 -10.5525 -10.5849 1.13599 0 0 -254.432 PRESSURE: 790400 -12773.3 222.389 -152.485 222.389 -11879.7 55.5014 -153.947 71.5726 -13524 GPRESSURE: 790400 -277.253 21.8012 -155.57 119.761 372.931 15.9548 -109.072 83.1804 -1276.12 PRESSAVG: 790400 416.023 91.6454 -94.8976 91.6454 537.705 144.007 -99.1837 150.24 -1025.24 GPRESSAVG: 790400 409.317 105.344 -85.7227 86.847 534.025 141.922 -89.7934 155.994 -1025.27 ENERGY: 790400 6493.2297 12256.5170 5049.2360 244.7379 -113294.2183 1003.9393 1.7651 0.0000 35252.3426 -52992.4506 308.8591 -88244.7933 -52799.7206 309.3288 -12725.6538 -393.4803 455128.9493 -23.8364 -27.3076 SMD 790500 -10.2193 -10.2562 1.56816 0 0 -284.527 PRESSURE: 790500 -12225.1 184.493 -498.07 184.493 -12561.6 146.317 -499.168 162.477 -13562.6 GPRESSURE: 790500 133.619 204.616 -286.547 74.5716 264.446 -11.7344 -319.576 -9.41312 -1399.61 PRESSAVG: 790500 542.774 16.2097 -3.41899 16.2097 502.817 246.271 -6.70294 262.111 -959.626 GPRESSAVG: 790500 544.771 -6.18276 -7.37679 34.1067 505.905 257.252 -3.27539 257.219 -969.574 ENERGY: 790500 6494.8807 12262.5438 5020.2676 246.2989 -113229.2587 1087.2585 1.4130 0.0000 35247.6835 -52868.9126 308.8183 -88116.5961 -52678.1835 309.1355 -12783.1172 -333.8473 455900.4896 28.6552 27.0342 SMD 790600 -10.5062 -10.5967 1.18516 0 0 -257.986 PRESSURE: 790600 -11904.1 -26.4654 -97.1726 -26.4654 -11520.6 440.267 -105.538 459.144 -12999 GPRESSURE: 790600 527.683 -55.8842 112.161 88.7147 859.654 379.972 -27.5946 321.322 -1038.48 PRESSAVG: 790600 487.171 92.2644 56.5226 92.2644 617.7 152.056 51.9991 170.329 -1083.82 GPRESSAVG: 790600 494.288 109.815 44.9815 85.8247 611.827 152.24 34.468 177.749 -1079.29 ENERGY: 790600 6412.1624 12258.0575 5028.5164 236.6452 -113305.6477 1252.6605 1.9061 0.0000 35141.5515 -52974.1481 307.8884 -88115.6995 -52787.6519 309.3824 -12141.2328 116.2866 456469.6491 7.0169 8.9406 SMD 790700 -10.3719 -10.6852 1.50357 0 0 -280.179 PRESSURE: 790700 -11478.2 260.941 -183.962 260.941 -11605.6 253.805 -189.362 256.367 -12693.3 GPRESSURE: 790700 827.393 34.2736 95.8828 102.066 567.4 227.292 -46.7485 175.035 -670.006 PRESSAVG: 790700 463.302 16.9048 11.1454 16.9048 497.709 273.268 4.931 282.022 -1024.27 GPRESSAVG: 790700 458.156 6.89809 13.5038 6.6151 500.355 269.547 16.4332 275.956 -1030.44 ENERGY: 790700 6387.9711 12211.7312 5051.0535 248.7555 -113371.2568 1438.9503 1.4832 0.0000 35078.9317 -52952.3802 307.3398 -88031.3119 -52761.2772 308.9156 -11925.7059 241.5957 456675.6339 -21.0856 -23.9766 SMD 790800 -10.1374 -10.6037 1.98852 0 0 -313.942 PRESSURE: 790800 -11814.9 89.3202 -86.3208 89.3202 -11401.8 371.407 -83.9304 370.571 -13266 GPRESSURE: 790800 515.761 -121.504 102.983 2.03847 467.981 412.682 -8.93351 188.863 -1391.5 PRESSAVG: 790800 460.082 81.6645 -10.6533 81.6645 556.463 175.027 -12.3784 177.419 -1072.03 GPRESSAVG: 790800 456.82 75.1195 1.83274 80.1747 549.331 169.635 -16.9901 188.849 -1064.11 ENERGY: 790800 6429.0287 12217.0125 5050.1440 269.1696 -113396.1612 1378.5914 1.8859 0.0000 35127.8628 -52922.4665 307.7685 -88050.3293 -52740.2676 308.8904 -12160.8996 -135.9182 456966.6580 -18.4950 -19.3207 SMD 790900 -10.4375 -10.6817 1.71003 0 0 -294.662 PRESSURE: 790900 -11897.8 105.235 286.39 105.235 -12004.4 555.434 285.047 554.974 -13819 GPRESSURE: 790900 365.941 141.802 104.747 -24.026 4.77637 326.955 97.5025 369.788 -1847.71 PRESSAVG: 790900 462.685 95.5548 -1.36475 95.5548 619.965 274.841 -4.62006 277.629 -1148.45 GPRESSAVG: 790900 468.574 104.65 -13.419 94.8352 620.309 275.338 1.47468 265.031 -1146.62 ENERGY: 790900 6403.7775 12247.6268 5032.0861 236.7290 -113382.7333 1198.4421 1.9369 0.0000 35329.6903 -52932.4446 309.5368 -88262.1349 -52744.4850 308.9479 -12573.6922 -492.3313 456694.7376 -21.9319 -19.2437 SMD 791000 -10.6649 -10.4085 1.85576 0 0 -304.857 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 791000 -11882.1 -57.4272 17.6366 -57.4272 -11280.9 160.453 17.7253 156.639 -13089.9 GPRESSURE: 791000 504.098 -18.414 -33.1233 97.7782 901.725 130.136 25.8153 -84.7485 -826.135 PRESSAVG: 791000 485.162 51.3304 64.4075 51.3304 671.676 169.645 59.2328 166.846 -1100.83 GPRESSAVG: 791000 483.481 39.5781 63.9107 57.5906 676.914 176.949 61.5911 176.616 -1108.27 TIMING: 791000 CPU: 18385.5, 0.0233328/step Wall: 18385.5, 0.0233328/step, 33.7612 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 791000 6381.0245 12303.8641 5108.7981 261.9744 -113560.3292 1317.7547 1.9460 0.0000 35204.4382 -52980.5292 308.4394 -88184.9674 -52794.7176 309.6464 -12084.2993 193.2290 455338.8096 18.6707 17.3736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 791000 WRITING COORDINATES TO DCD FILE AT STEP 791000 WRITING COORDINATES TO RESTART FILE AT STEP 791000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 791000 FINISHED WRITING RESTART VELOCITIES SMD 791100 -10.3081 -10.6944 1.68913 0 0 -293.349 PRESSURE: 791100 -11027.9 192.101 33.2496 192.101 -11073.4 423.254 24.5012 428.51 -13178.5 GPRESSURE: 791100 995.023 238.09 -110.16 295.951 1257.09 509.606 21.5483 359.017 -839.063 PRESSAVG: 791100 429.143 134.92 27.5851 134.92 679.734 129.349 21.0006 130.67 -1157.75 GPRESSAVG: 791100 430.39 147.705 40.4746 142.981 684.007 115.165 14.9089 128.522 -1155.53 ENERGY: 791100 6388.6958 12171.9166 5008.4528 235.5266 -113601.7557 1533.1440 2.0538 0.0000 35330.1506 -52931.8155 309.5408 -88261.9661 -52744.4979 309.3390 -11759.9340 471.0161 454358.0217 -16.2904 -13.7113 SMD 791200 -10.6388 -10.6682 1.68343 0 0 -293.023 PRESSURE: 791200 -11858 -96.8009 -153.665 -96.8009 -11803.9 458.48 -161.908 451.697 -13319.9 GPRESSURE: 791200 370.504 -277.657 -320.072 -217.105 581.815 316.064 -228.143 168.923 -950.901 PRESSAVG: 791200 497.41 -25.2724 -20.5826 -25.2724 674.254 145.398 -26.2638 144.131 -1200.55 GPRESSAVG: 791200 487.866 -26.7761 -26.741 -37.1104 674.609 147.243 -19.4018 146.038 -1193.11 ENERGY: 791200 6449.3074 12194.5813 5037.7706 266.3113 -113577.3721 1315.4976 1.5664 0.0000 35363.0698 -52949.2676 309.8292 -88312.3375 -52758.5520 309.7632 -12327.2785 0.4728 454337.3514 -9.6302 -10.2128 SMD 791300 -10.4989 -10.6293 1.63149 0 0 -289.484 PRESSURE: 791300 -12389.4 99.2958 13.1267 99.2958 -12319 409.222 21.089 404.668 -13891.5 GPRESSURE: 791300 -260.234 113.488 92.003 62.3054 -77.5185 272.232 91.1267 215.432 -1656.03 PRESSAVG: 791300 529.801 124.898 57.2112 124.898 627.464 133.822 56.2332 129.672 -1146.96 GPRESSAVG: 791300 532.928 126.537 53.2739 127.533 628.834 136.41 51.5772 125.66 -1151.18 ENERGY: 791300 6466.0391 12235.0861 5073.7172 269.4965 -113272.3001 844.5227 1.9414 0.0000 35421.7959 -52959.7013 310.3437 -88381.4972 -52769.3798 310.5151 -12866.6515 -664.5931 456287.0000 3.4334 3.5259 SMD 791400 -10.448 -10.6747 1.74589 0 0 -297.501 PRESSURE: 791400 -11868.1 -273.119 169.267 -273.119 -11743.4 160.143 170.658 155.395 -13447.3 GPRESSURE: 791400 376.961 -152.654 215.717 -105.224 557.091 64.115 168.907 54.3088 -1265.26 PRESSAVG: 791400 427.583 20.7653 103.988 20.7653 671.5 58.5083 111.053 49.4606 -1119.08 GPRESSAVG: 791400 438.356 18.3023 101.809 25.5215 663.909 67.7433 111.029 49.2107 -1114.77 ENERGY: 791400 6463.4266 12269.7246 5054.4103 259.4123 -113630.4183 1254.1437 1.9452 0.0000 35341.4648 -52985.8907 309.6399 -88327.3555 -52801.4140 309.7810 -12352.9571 -110.4030 455220.9585 -6.6657 -4.1672 SMD 791500 -10.5158 -10.3278 1.75681 0 0 -298.33 PRESSURE: 791500 -12163.4 109.464 220.234 109.464 -11412.5 98.6525 230.216 92.2369 -13708.2 GPRESSURE: 791500 447.712 23.7286 278.933 -59.2726 801.802 83.8549 286.623 3.5678 -1464.94 PRESSAVG: 791500 593.249 66.0339 83.9678 66.0339 653.347 88.2547 88.6915 84.2448 -1125.6 GPRESSAVG: 791500 592.695 69.9943 86.9968 56.8368 656.024 92.7938 82.9953 90.2712 -1133.69 ENERGY: 791500 6467.0269 12406.5091 5079.5191 249.2273 -113659.9177 1210.3261 2.9025 0.0000 35257.2102 -52987.1964 308.9017 -88244.4066 -52798.3156 309.9743 -12428.0304 -71.8081 454842.3394 40.3330 38.3444 SMD 791600 -10.3656 -10.6735 1.62784 0 0 -289.439 PRESSURE: 791600 -11828 329.956 613.327 329.956 -12455.9 303.832 621.048 294.061 -13392.2 GPRESSURE: 791600 472.687 67.179 408.169 70.8627 29.2197 100.23 287.996 128.001 -1576.67 PRESSAVG: 791600 659.594 77.8056 47.7225 77.8056 585.722 96.6522 60.1787 90.9815 -1198.52 GPRESSAVG: 791600 650.331 74.301 53.4021 89.3724 589.181 82.0569 59.8643 82.9512 -1200.72 ENERGY: 791600 6447.8099 12313.5836 5058.3575 235.6928 -113250.0266 1001.8512 3.6071 0.0000 35168.3878 -53020.7366 308.1235 -88189.1244 -52832.8979 309.7821 -12558.6940 -358.2555 455849.6162 15.5988 12.9312 SMD 791700 -10.4911 -10.4416 1.61338 0 0 -288.504 PRESSURE: 791700 -11769.6 282.4 89.3979 282.4 -11629.2 367.541 86.9097 360.551 -12888.2 GPRESSURE: 791700 572.957 69.0684 9.97888 147.249 710.55 389.8 -137.76 122.944 -884.694 PRESSAVG: 791700 577.595 44.7547 179.457 44.7547 536.851 -27.647 180.451 -37.0975 -1161.81 GPRESSAVG: 791700 570.399 41.5582 177.15 42.7223 539.948 -22.1127 184.046 -41.1176 -1165.12 ENERGY: 791700 6398.5879 12398.2162 5041.8126 263.5190 -113787.8755 1270.7563 5.0515 0.0000 35363.6258 -53046.3062 309.8341 -88409.9320 -52858.7148 309.1942 -12095.6635 132.9377 454188.0208 -15.7884 -18.2583 SMD 791800 -10.5762 -10.543 1.14871 0 0 -256.288 PRESSURE: 791800 -11493.8 12.2391 278.07 12.2391 -11896.5 143.436 275.574 151.543 -13400.1 GPRESSURE: 791800 710.861 81.5503 94.3981 -28.6071 439.213 45.3216 -31.2367 117.677 -1320.65 PRESSAVG: 791800 571.67 -3.37464 67.7748 -3.37464 533.063 14.1375 66.7321 15.6435 -1112.51 GPRESSAVG: 791800 581.147 -3.30733 65.3637 3.7876 533.175 14.7768 57.3981 22.0464 -1114.64 ENERGY: 791800 6345.7716 12416.4167 5061.8501 249.5576 -113395.5053 1168.3711 4.1134 0.0000 35093.5795 -53055.8453 307.4681 -88149.4248 -52870.5125 309.1283 -12263.4834 -56.8600 455156.7841 -2.5937 -0.1055 SMD 791900 -10.1996 -10.4446 1.64427 0 0 -290.789 PRESSURE: 791900 -11326.7 226.88 331.139 226.88 -11727.2 -9.1536 331.299 -5.9961 -12967.3 GPRESSURE: 791900 842.593 188.655 180.31 195.732 398.548 -44.0594 273.852 -136.432 -738.592 PRESSAVG: 791900 601.059 -65.6212 33.9051 -65.6212 432.519 -40.6573 33.5055 -32.136 -1136.84 GPRESSAVG: 791900 605.753 -53.98 32.2001 -67.3523 427.005 -33.582 34.3686 -36.8299 -1126.78 ENERGY: 791900 6398.6588 12224.4373 5107.9416 246.4305 -113442.1465 1180.2784 2.4928 0.0000 35221.6002 -53060.3070 308.5898 -88281.9071 -52875.7881 309.3901 -12007.0851 167.5164 454922.2103 -34.4202 -31.3414 SMD 792000 -10.638 -10.6347 1.57399 0 0 -285.975 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 792000 -11995.1 414.456 -341.48 414.456 -12439.4 -55.3005 -344.044 -45.9888 -13032.5 GPRESSURE: 792000 234.796 269.472 -187.019 342.052 253.559 -171.115 -215.195 -97.3786 -1057.24 PRESSAVG: 792000 647.564 54.3798 -22.7276 54.3798 439.416 -30.2301 -24.833 -25.6846 -1020.36 GPRESSAVG: 792000 645.012 54.5727 -29.6555 47.4246 448.887 -36.374 -15.0402 -21.1547 -1030.05 TIMING: 792000 CPU: 18408.7, 0.0232089/step Wall: 18408.7, 0.0232089/step, 33.5756 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 792000 6455.7766 12158.2353 5084.8323 254.8728 -112991.4654 882.3283 4.8866 0.0000 35196.5500 -52953.9837 308.3703 -88150.5337 -52773.1263 309.2038 -12488.9778 -189.6275 455006.5146 22.2069 21.2840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 792000 WRITING COORDINATES TO DCD FILE AT STEP 792000 WRITING COORDINATES TO RESTART FILE AT STEP 792000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 792000 FINISHED WRITING RESTART VELOCITIES SMD 792100 -10.5788 -10.5997 1.91085 0 0 -309.449 PRESSURE: 792100 -11973.7 -279.193 -250.215 -279.193 -12235.6 154.614 -258.986 151.117 -13156.9 GPRESSURE: 792100 512.613 -54.6718 -71.6884 -37.3707 314.148 102.477 -174.893 79.8315 -1018.39 PRESSAVG: 792100 657.184 -57.7837 -9.95186 -57.7837 491.947 -79.431 -15.7061 -80.4054 -1162.29 GPRESSAVG: 792100 658.98 -65.0901 2.85625 -63.5223 489.07 -87.5854 -13.4099 -84.1628 -1158.56 ENERGY: 792100 6377.5435 12236.9157 5101.3609 285.7634 -113114.6153 956.6468 2.5535 0.0000 35090.5495 -53063.2819 307.4416 -88153.8315 -52876.1981 309.0983 -12455.3848 -63.8780 455032.4233 -4.3849 -3.5038 SMD 792200 -10.0989 -10.3146 1.26946 0 0 -264.955 PRESSURE: 792200 -11692.3 -380.388 -216.507 -380.388 -11400.4 85.9879 -220.627 88.4617 -13061.2 GPRESSURE: 792200 497.917 -347.49 -7.01309 -169.406 809.837 -63.9853 -77.3574 20.1724 -1146.07 PRESSAVG: 792200 551.519 45.1065 14.4392 45.1065 555.637 34.5938 12.215 29.8061 -1182.11 GPRESSAVG: 792200 551.497 42.2935 5.39205 50.8152 545.276 37.6907 11.6918 32.5187 -1181.16 ENERGY: 792200 6310.9665 12289.9282 5101.9792 246.9808 -113143.0790 1056.1352 1.1659 0.0000 35055.2602 -53080.6630 307.1324 -88135.9232 -52895.8016 308.9517 -12051.2756 53.8963 455102.7931 -24.9861 -28.1275 LDB: ============= START OF LOAD BALANCING ============== 18457.8 LDB: ============== END OF LOAD BALANCING =============== 18457.8 SMD 792300 -10.5225 -10.6967 1.68919 0 0 -294.187 PRESSURE: 792300 -11321 -97.9255 21.3958 -97.9255 -11769.9 50.98 18.3305 63.6264 -12697.7 GPRESSURE: 792300 936.869 43.8958 157.478 111.057 703.911 -2.76763 -57.4493 162.057 -808.349 PRESSAVG: 792300 787.331 -42.1721 89.3847 -42.1721 470.755 51.4747 85.4895 56.8479 -1205.34 GPRESSAVG: 792300 777.443 -40.7093 94.2215 -48.9105 470.901 64.2168 85.3533 64.3188 -1208.54 ENERGY: 792300 6401.8940 12088.1791 5084.7416 258.8044 -113670.6119 1275.2366 1.5439 0.0000 35359.2699 -53200.9424 309.7959 -88560.2123 -53022.7060 309.0055 -11929.5346 277.4770 455348.3145 17.5831 13.2684 LDB: ============= START OF LOAD BALANCING ============== 18460.1 LDB: TIME 18460.1 LOAD: AVG 1.53382 MAX 1.58007 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25152 LDB: TIME 18460.1 LOAD: AVG 1.53382 MAX 1.58007 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25152 LDB: ============== END OF LOAD BALANCING =============== 18460.1 SMD 792400 -10.7159 -10.4969 1.3779 0 0 -272.628 PRESSURE: 792400 -11471.4 -282.477 -218.237 -282.477 -11412.7 -127.975 -230.705 -115.338 -13174.3 GPRESSURE: 792400 581.367 -12.9019 -112.086 132.954 575.649 -48.9559 -31.8954 -141.687 -1159.67 PRESSAVG: 792400 657.075 -7.39614 5.72543 -7.39614 538.666 -39.6131 1.08648 -28.4562 -1205.69 GPRESSAVG: 792400 658.83 -8.57001 16.4853 12.393 541.933 -39.4435 -5.85411 -30.7087 -1203.52 ENERGY: 792400 6453.6894 12270.8890 5054.0279 243.3069 -113401.8117 1169.9632 2.7393 0.0000 35072.1093 -53135.0869 307.2800 -88207.1962 -52949.5078 309.0360 -12019.4197 -0.8833 456414.0916 -3.3156 -0.9184 SMD 792500 -11.1397 -10.2499 1.47825 0 0 -279.67 PRESSURE: 792500 -11541.4 -58.4222 -189.031 -58.4222 -11555.7 161.314 -212.22 172.816 -13199.1 GPRESSURE: 792500 370.048 69.6813 39.911 4.92176 446.034 185.374 0.972077 136.594 -1236.34 PRESSAVG: 792500 572.98 13.202 54.4074 13.202 560.211 68.3409 35.7211 84.6418 -1196 GPRESSAVG: 792500 575.36 12.4955 46.9895 -0.488382 565.565 65.1266 31.9289 81.6172 -1191.9 ENERGY: 792500 6394.9508 12135.0680 5069.1593 254.9573 -113825.8057 1383.0052 3.9067 0.0000 35500.5465 -53084.2118 311.0337 -88584.7583 -52894.9741 309.9248 -12098.7303 -140.0876 455807.4667 -20.9376 -16.9906 SMD 792600 -10.9419 -10.0773 1.77683 0 0 -300.485 PRESSURE: 792600 -11695.5 -143.022 -345.77 -143.022 -11971.8 -69.2231 -363.503 -63.8598 -13827.5 GPRESSURE: 792600 364.408 35.3371 -111.147 20.9174 411.076 144.699 59.3342 91.8816 -1576 PRESSAVG: 792600 584.855 0.0913511 -24.6039 0.0913511 578.198 110.221 -44.9375 118.007 -1123.59 GPRESSAVG: 792600 593.917 7.93763 -25.7057 -1.75648 567.917 106.079 -44.0452 130.595 -1115.52 ENERGY: 792600 6461.4485 12250.7722 5085.3124 271.2762 -113432.0288 1191.0721 4.8767 0.0000 35104.7884 -53062.4825 307.5663 -88167.2708 -52869.9490 309.5497 -12498.2586 -266.8391 456458.5476 13.1540 15.4384 SMD 792700 -11.0418 -10.1449 1.93195 0 0 -311.332 PRESSURE: 792700 -12020.9 -77.1677 -58.7547 -77.1677 -12302.6 -356.793 -68.9681 -356.533 -13400.3 GPRESSURE: 792700 552.605 176.181 159.531 -2.1824 104.091 -151.695 29.3925 -254.172 -1359.9 PRESSAVG: 792700 556.801 50.0197 86.9466 50.0197 657.045 -4.89096 74.1615 0.757779 -1161.08 GPRESSAVG: 792700 557.415 38.5884 87.9646 52.0764 665.879 -1.47329 78.7345 -11.0611 -1160.98 ENERGY: 792700 6515.0064 12323.9894 5093.6487 261.6639 -113631.7960 1251.0566 3.2176 0.0000 35240.6347 -52942.5786 308.7565 -88183.2133 -52763.6479 309.4432 -12574.5910 -234.4008 457045.6495 17.5888 20.7726 SMD 792800 -11.163 -9.95407 1.58678 0 0 -287.419 PRESSURE: 792800 -11733.4 -239.359 221.624 -239.359 -11750.7 164.199 215.031 168.942 -13408.4 GPRESSURE: 792800 794.985 -20.1012 102.825 -214.037 542.278 106.632 3.68669 124.517 -1289.91 PRESSAVG: 792800 604.392 -80.5181 149.366 -80.5181 572.966 73.3173 144.79 76.2275 -1248.41 GPRESSAVG: 792800 595.548 -72.6523 142.406 -78.2973 565.715 64.5457 139.498 76.0129 -1250.64 ENERGY: 792800 6438.2457 12260.6852 5038.9041 247.4094 -113679.9290 1459.8199 2.7827 0.0000 35287.9106 -52944.1713 309.1707 -88232.0819 -52760.8419 310.0918 -12297.5151 15.7859 457087.0163 -23.6849 -29.7930 SMD 792900 -11.1385 -9.81305 1.97979 0 0 -314.795 PRESSURE: 792900 -11881.5 -181.399 166.292 -181.399 -11666.7 -200.434 154.903 -184.626 -13277.7 GPRESSURE: 792900 724.589 -76.4123 114.927 -287.157 789.726 75.6953 15.5964 117.014 -970.398 PRESSAVG: 792900 450.318 -52.1155 142.609 -52.1155 520.454 16.2843 130.814 24.7017 -1026.94 GPRESSAVG: 792900 451.974 -38.0428 153.368 -58.9136 520.559 24.8892 138.036 31.8194 -1034.46 ENERGY: 792900 6389.1204 12243.1735 5039.4528 245.3941 -113497.5269 1366.6904 2.0228 0.0000 35253.5397 -52958.1331 308.8696 -88211.6728 -52774.5938 309.8302 -12275.2746 181.3060 457632.4306 -18.7214 -20.6435 SMD 793000 -11.3966 -9.61912 1.57145 0 0 -286.493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 793000 -11904 229.738 176.877 229.738 -11505.7 50.0216 159.452 67.8864 -13876.4 GPRESSURE: 793000 489.959 142.296 83.6772 88.7106 866.112 117.625 -49.8565 141.983 -1502.11 PRESSAVG: 793000 522.27 24.894 107.81 24.894 497.376 -90.4504 94.9271 -74.0458 -1027.71 GPRESSAVG: 793000 522.365 2.33127 94.9759 26.5926 500.043 -89.725 96.5616 -79.3906 -1036.42 TIMING: 793000 CPU: 18431.9, 0.0232179/step Wall: 18431.9, 0.0232179/step, 33.5821 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 793000 6486.6396 12176.4458 5088.4299 249.2526 -113673.4370 1429.4849 1.4530 0.0000 35368.7495 -52872.9817 309.8790 -88241.7312 -52690.9139 309.3531 -12428.6841 -48.6795 456912.8526 -2.6887 -4.6722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 793000 WRITING COORDINATES TO DCD FILE AT STEP 793000 WRITING COORDINATES TO RESTART FILE AT STEP 793000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 793000 FINISHED WRITING RESTART VELOCITIES SMD 793100 -10.7604 -9.50899 1.71309 0 0 -296.404 PRESSURE: 793100 -11272.6 117.81 493.387 117.81 -11355.5 97.2496 476.04 103.779 -13593.6 GPRESSURE: 793100 574.098 -157.613 392.588 139.579 525.671 116.208 442.741 222.152 -1501.86 PRESSAVG: 793100 519.206 106.655 151.921 106.655 554.515 -60.8712 132.616 -46.4887 -1137.22 GPRESSAVG: 793100 507.811 118.545 163.4 110.45 545.443 -56.36 130.105 -48.3315 -1130.34 ENERGY: 793100 6390.3167 12190.2681 5066.0922 264.5890 -113113.0838 1180.1128 1.7456 0.0000 35264.7101 -52755.2493 308.9675 -88019.9594 -52578.2439 309.6384 -12073.8847 -134.0312 457911.5758 -21.1658 -25.6945 SMD 793200 -11.0465 -9.8223 1.73645 0 0 -298.096 PRESSURE: 793200 -11486.4 -45.3518 15.915 -45.3518 -11250.6 78.8738 8.43543 78.5501 -12719.5 GPRESSURE: 793200 361.336 -76.7475 -141.372 55.485 394.755 87.6307 -99.9526 -82.0113 -828.078 PRESSAVG: 793200 429.38 51.5676 151.636 51.5676 563.611 -11.1314 139.274 -6.57255 -1063.99 GPRESSAVG: 793200 431.055 49.6272 145.533 53.8366 559.403 -25.8016 140.87 -6.45802 -1063.88 ENERGY: 793200 6384.0379 12383.3364 5069.8869 250.6120 -113330.3978 1323.3533 2.4255 0.0000 35221.0967 -52695.6491 308.5853 -87916.7458 -52508.3138 309.1372 -11818.8156 -23.9953 457713.4020 -23.6660 -24.4757 SMD 793300 -11.1337 -9.56343 1.60949 0 0 -289.345 PRESSURE: 793300 -11405 96.9977 73.6768 96.9977 -10963.8 182.872 59.2314 174.259 -12844 GPRESSURE: 793300 577.621 375.381 273.223 158.73 813.814 151.401 29.6738 100.393 -813.541 PRESSAVG: 793300 480.941 -33.649 137.418 -33.649 514.737 81.4734 126.517 75.36 -995.025 GPRESSAVG: 793300 489.941 -31.863 141.104 -37.3696 531.378 90.4929 115.582 66.8384 -990.066 ENERGY: 793300 6473.2419 12175.5749 5039.4506 260.8609 -113462.1462 1323.5377 1.6951 0.0000 35449.8598 -52737.9253 310.5896 -88187.7851 -52547.8440 310.3656 -11737.6111 192.6309 457806.0098 0.2180 10.4176 SMD 793400 -10.9128 -9.77911 1.64057 0 0 -291.574 PRESSURE: 793400 -11367.3 63.4379 131.649 63.4379 -11181.4 233.55 109.715 228.461 -12660.8 GPRESSURE: 793400 725.108 121.514 54.3232 106.112 746.557 49.5696 95.1534 112.558 -736.577 PRESSAVG: 793400 406.406 108.607 80.4773 108.607 599.427 34.2882 62.8922 27.0973 -1007.01 GPRESSAVG: 793400 415.951 108.218 71.9011 106.741 599.021 35.6336 69.9848 39.0436 -1012.38 ENERGY: 793400 6441.8670 12328.2769 5073.4531 260.4839 -113077.8842 1082.9416 1.7616 0.0000 35183.0467 -52706.0534 308.2520 -87889.1000 -52525.4705 310.1420 -11736.5229 245.0292 457612.3336 -0.3916 0.8626 SMD 793500 -11.0027 -9.751 1.49296 0 0 -281.387 PRESSURE: 793500 -11454.5 -60.6099 -3.96419 -60.6099 -11812.7 -193.905 -31.5296 -187.688 -13598.7 GPRESSURE: 793500 912.305 105.501 59.5438 100.006 650.408 -79.4536 148.97 -83.5438 -1338.8 PRESSAVG: 793500 507.989 29.527 64.2244 29.527 407.284 46.1626 37.9905 49.3235 -986.608 GPRESSAVG: 793500 497.316 38.8444 67.942 30.0045 411.488 48.2403 50.3079 52.3342 -988.896 ENERGY: 793500 6468.3291 12258.2277 5116.7208 259.2412 -113395.8442 1356.3305 2.8984 0.0000 35272.2994 -52661.7971 309.0339 -87934.0965 -52480.8756 309.6132 -12288.6425 74.6364 457072.2483 -23.7786 -26.6972 SMD 793600 -10.9074 -9.52411 1.95397 0 0 -313.487 PRESSURE: 793600 -11760.8 -55.9649 279.364 -55.9649 -11729.8 -99.4782 253.263 -100.888 -12929.6 GPRESSURE: 793600 461.711 -57.6903 343.648 -39.9329 600.378 -198.133 283.079 15.0736 -664.977 PRESSAVG: 793600 486.846 67.9004 98.6716 67.9004 518.489 146.23 73.8019 147.512 -987.919 GPRESSAVG: 793600 485.115 54.0247 110.248 70.2771 509.148 138.536 61.7742 139.86 -979.651 ENERGY: 793600 6410.8370 12346.3818 5097.1083 247.8744 -113255.4223 1137.0226 2.7035 0.0000 35239.8703 -52773.6244 308.7498 -88013.4947 -52586.9666 310.2331 -12140.0830 132.3708 456084.4587 5.8052 4.8708 SMD 793700 -10.6892 -9.98011 1.85579 0 0 -306.735 PRESSURE: 793700 -11262 -62.1683 -37.6088 -62.1683 -12072.6 98.9301 -72.1818 105.671 -13378.9 GPRESSURE: 793700 805.287 -129.354 103.863 -192.023 469.438 -219.085 40.1388 -171.639 -1160.92 PRESSAVG: 793700 616.929 26.8631 84.1518 26.8631 491.424 134.049 53.0286 138.059 -988.17 GPRESSAVG: 793700 607.853 22.76 77.5613 31.1608 496.295 139.466 58.3297 139.349 -996.316 ENERGY: 793700 6372.5712 12218.7833 5109.6307 248.5471 -113456.8295 1296.2875 3.4087 0.0000 35395.8055 -52811.7955 310.1160 -88207.6010 -52624.8521 310.1712 -12237.8275 37.9335 455833.4254 40.0610 35.9442 SMD 793800 -10.1696 -10.0878 2.09045 0 0 -323.109 PRESSURE: 793800 -11375.5 -202.179 -353.31 -202.179 -11586.4 232.85 -384.727 246.65 -13217.9 GPRESSURE: 793800 811.524 -71.8748 -123.613 -253.004 674.196 110.149 -195.242 127.94 -992.32 PRESSAVG: 793800 497.71 -62.7823 33.9043 -62.7823 595.421 172.853 6.53057 174.83 -1175.39 GPRESSAVG: 793800 513.272 -57.7516 38.7398 -53.509 584.884 166.852 5.52036 172.162 -1171.38 ENERGY: 793800 6409.3087 12238.3543 5111.5351 255.1175 -113421.9793 1226.3102 4.1101 0.0000 35393.5953 -52783.6482 310.0967 -88177.2435 -52594.3805 310.2594 -12059.9270 164.4668 456102.7941 -27.4206 -24.4088 SMD 793900 -10.3355 -10.4814 1.56061 0 0 -286.365 PRESSURE: 793900 -11163.9 196.722 -122.591 196.722 -11140.1 545.42 -144.214 554.339 -13638.6 GPRESSURE: 793900 919.696 242.201 188.932 195.688 945.346 118.418 94.5695 296.806 -1361.71 PRESSAVG: 793900 599.582 -26.4154 23.7723 -26.4154 574.567 194.769 -10.4156 211.718 -1109.58 GPRESSAVG: 793900 590.877 -14.6177 16.8873 -39.2861 577.072 192.851 -12.5987 219.88 -1105.46 ENERGY: 793900 6373.0982 12224.2110 5072.5262 233.9730 -113468.3918 1318.5737 4.0655 0.0000 35368.1591 -52873.7852 309.8738 -88241.9443 -52683.7131 309.2008 -11980.8652 167.7788 456079.0705 21.5221 20.8282 SMD 794000 -10.6671 -10.0398 1.5363 0 0 -284.746 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 794000 -11923.7 -41.8742 91.4966 -41.8742 -12075.8 438.702 69.1972 445.65 -13954.7 GPRESSURE: 794000 259.892 116.271 208.481 161.816 25.1101 52.2878 185.979 -6.35427 -1601.72 PRESSAVG: 794000 548.238 -81.2823 18.745 -81.2823 642.818 161.701 1.11904 168.366 -1073.05 GPRESSAVG: 794000 550.984 -92.7234 13.9847 -76.7032 652.507 161.025 3.80523 162.482 -1070.95 TIMING: 794000 CPU: 18455.1, 0.0231615/step Wall: 18455.1, 0.0231615/step, 33.4941 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 794000 6423.7747 12219.3720 5123.7269 235.8678 -113328.0365 1235.4793 1.9750 0.0000 35145.8030 -52942.0376 307.9257 -88087.8406 -52750.6163 309.6262 -12651.4111 -438.9055 456511.6518 39.3368 44.1797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 794000 WRITING COORDINATES TO DCD FILE AT STEP 794000 WRITING COORDINATES TO RESTART FILE AT STEP 794000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 794000 FINISHED WRITING RESTART VELOCITIES SMD 794100 -10.0358 -10.3112 1.32766 0 0 -270.319 PRESSURE: 794100 -11425.5 -478.175 416.033 -478.175 -11446.7 618.301 404.853 614.979 -12421.9 GPRESSURE: 794100 812.124 -161.03 305.928 -38.321 921.138 373.527 87.299 341.262 -686.323 PRESSAVG: 794100 653.907 33.4825 99.7372 33.4825 552.165 114.93 79.3506 119.874 -1229.44 GPRESSAVG: 794100 655.613 28.2084 108.478 39.5153 553.831 120.291 66.8747 120.565 -1237.96 ENERGY: 794100 6390.8394 12251.4962 5066.3649 244.7772 -113439.1443 1367.1164 2.4070 0.0000 35253.9316 -52862.2116 308.8730 -88116.1432 -52677.4705 309.2412 -11764.6991 348.9797 455015.6619 -7.7905 -9.5055 SMD 794200 -10.2789 -9.70224 1.49055 0 0 -281.706 PRESSURE: 794200 -11628 -8.76033 79.1783 -8.76033 -11821.9 35.6923 57.6339 46.152 -13277.9 GPRESSURE: 794200 460.44 146.484 2.75873 21.9794 400.257 35.3594 76.7319 -67.0124 -1171.65 PRESSAVG: 794200 562.847 -38.4236 39.3371 -38.4236 631.129 162.41 19.2243 166.699 -1124.75 GPRESSAVG: 794200 557.234 -32.5944 30.4315 -50.6686 625.523 164.077 23.5476 172.101 -1123.03 ENERGY: 794200 6405.1517 12258.3902 5072.2754 258.6469 -113181.0550 1152.6236 2.1333 0.0000 35086.7739 -52945.0600 307.4085 -88031.8339 -52758.7911 308.8681 -12242.5824 -103.6520 456481.0677 23.0747 19.9073 SMD 794300 -10.3384 -10.3957 1.78096 0 0 -301.953 PRESSURE: 794300 -12063.6 169.724 63.2845 169.724 -11328.3 224.012 45.969 229.387 -13666.7 GPRESSURE: 794300 315.776 193.853 -65.7563 182.845 707.651 195.986 13.125 104.07 -1543.94 PRESSAVG: 794300 560.2 41.5747 -2.28299 41.5747 720.958 163.868 -23.6031 172.33 -1233.13 GPRESSAVG: 794300 564.616 42.5599 4.54914 41.2515 716.428 164.325 -20.7549 165.39 -1231.68 ENERGY: 794300 6319.7122 12257.3864 5028.5559 249.6594 -113157.2106 1165.0311 3.0780 0.0000 35186.2669 -52947.5206 308.2802 -88133.7876 -52751.4993 308.8184 -12352.8971 -173.5038 456090.5970 16.0095 16.4555 SMD 794400 -10.6364 -10.0366 1.72052 0 0 -297.823 PRESSURE: 794400 -11869.2 97.6255 151.125 97.6255 -11005.5 -421.026 133.099 -419.43 -13488 GPRESSURE: 794400 466.452 18.5002 -141.665 77.5078 891.89 -236.324 26.6084 -256.101 -1095.31 PRESSAVG: 794400 488.354 32.3283 70.5424 32.3283 701.606 -0.484221 51.0633 2.11325 -1237.64 GPRESSAVG: 794400 494.414 30.6353 76.8551 30.9694 703.39 -1.54192 54.5604 8.42339 -1238.95 ENERGY: 794400 6434.5755 12292.6868 5083.3586 245.7648 -113289.9165 1250.1507 3.5900 0.0000 35071.4634 -52908.3269 307.2743 -87979.7903 -52726.5522 309.3330 -12120.8854 87.6766 456987.1560 -15.8921 -13.7140 SMD 794500 -11.033 -10.455 1.86042 0 0 -307.613 PRESSURE: 794500 -11716 144.264 84.9669 144.264 -11470.2 323.076 73.3719 320.246 -13362.8 GPRESSURE: 794500 447.985 68.962 15.371 83.9533 502.75 399.042 22.8992 247.33 -1298.55 PRESSAVG: 794500 481.073 55.8443 -42.9252 55.8443 768.554 36.6383 -52.5461 34.1292 -1245.99 GPRESSAVG: 794500 471.199 56.1675 -48.2808 53.6149 768.671 34.959 -59.1934 34.8861 -1241.12 ENERGY: 794500 6416.5743 12130.2998 5148.1608 250.7462 -113048.9251 1015.8667 2.9315 0.0000 35261.8962 -52822.4495 308.9428 -88084.3457 -52635.7383 308.4842 -12183.0106 -115.9381 457384.2073 1.2128 -0.4166 SMD 794600 -10.9222 -10.2841 1.58424 0 0 -288.493 PRESSURE: 794600 -12171.7 -157.014 -345.211 -157.014 -11405.6 227.577 -364.61 230.312 -13087.7 GPRESSURE: 794600 153.506 -22.3573 -211.796 -213.666 636.239 322.467 -210.615 300.962 -1168.66 PRESSAVG: 794600 399.208 25.8278 -59.9368 25.8278 698.331 66.5798 -76.5187 69.3277 -1087.12 GPRESSAVG: 794600 402.973 27.3163 -59.6758 32.2026 701.071 72.7253 -74.8305 72.0571 -1085.73 ENERGY: 794600 6470.3631 12235.7624 5024.2325 241.9395 -113051.3463 1157.9163 2.2564 0.0000 35163.0134 -52755.8627 308.0765 -87918.8760 -52570.4975 309.4557 -12221.6673 -126.3053 457325.4080 3.4745 6.1037 SMD 794700 -11.1039 -10.0441 1.51567 0 0 -283.799 PRESSURE: 794700 -11471.6 249.17 -296.159 249.17 -10856.4 -49.175 -309.476 -53.1733 -12021.8 GPRESSURE: 794700 1019.38 131.607 -497.83 43.8658 1404.3 78.0138 -290.963 185.234 -217.791 PRESSAVG: 794700 436.292 94.2645 35.5889 94.2645 765.296 -46.5423 21.3594 -48.0423 -1176.99 GPRESSAVG: 794700 442.199 92.4083 29.4196 86.9786 758.997 -54.2757 22.5876 -55.529 -1188.34 ENERGY: 794700 6269.0689 12286.9732 5048.0924 238.8305 -113438.9396 1429.5660 3.2639 0.0000 35410.5811 -52752.5636 310.2455 -88163.1447 -52566.1790 310.0607 -11449.9578 735.2960 456912.0505 8.1982 4.2853 SMD 794800 -10.5107 -9.9504 1.62357 0 0 -291.365 PRESSURE: 794800 -12625.9 64.8721 -250.92 64.8721 -11869.9 9.56984 -251.446 8.05724 -13574 GPRESSURE: 794800 -81.1843 18.0923 -334.002 97.9167 315.383 98.3962 -243.92 12.7504 -1472.83 PRESSAVG: 794800 434.89 102.478 -77.2139 102.478 556.934 27.981 -84.7826 25.0908 -1015.4 GPRESSAVG: 794800 435.023 97.2587 -69.4824 102.442 559.596 27.558 -82.4439 32.5435 -1007.11 ENERGY: 794800 6377.3971 12149.5659 5091.5615 267.4436 -113123.3852 1190.6007 1.8830 0.0000 35259.3538 -52785.5796 308.9205 -88044.9334 -52603.2207 309.2544 -12689.9238 -412.8774 458002.9336 -7.8591 -4.1626 SMD 794900 -10.3214 -10.2325 1.49782 0 0 -282.697 PRESSURE: 794900 -12157 -63.5701 377.984 -63.5701 -11580.8 322.668 363.282 334.872 -13211.5 GPRESSURE: 794900 336.367 80.3402 174.322 -82.7705 734.54 303.212 338.644 260.057 -1017.99 PRESSAVG: 794900 478.717 74.0424 -119.007 74.0424 648.403 60.5615 -125.353 67.9331 -1113.94 GPRESSAVG: 794900 478.689 71.0818 -127.531 83.4199 649.349 63.8092 -126.691 48.1998 -1120.36 ENERGY: 794900 6368.8502 12278.0399 5065.5205 241.8569 -113511.5729 1483.4567 2.3907 0.0000 35314.5992 -52756.8588 309.4046 -88071.4580 -52573.1503 309.9985 -12316.4234 17.6379 457418.0716 4.3918 2.5588 SMD 795000 -10.3856 -10.2676 1.60256 0 0 -290.044 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 795000 -11427.1 298.505 -566.059 298.505 -11384.2 -496.228 -584.375 -478.122 -12906.9 GPRESSURE: 795000 750.268 72.732 -349.442 -51.7868 866.553 -272.148 -329.241 -109.944 -857.948 PRESSAVG: 795000 370.847 88.7562 -21.1645 88.7562 724.844 32.297 -38.2915 46.412 -1036.65 GPRESSAVG: 795000 362.855 82.337 -13.4801 81.9293 729.372 37.4448 -38.6332 57.3196 -1039.47 TIMING: 795000 CPU: 18478.3, 0.0231747/step Wall: 18478.3, 0.0231747/step, 33.5068 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 795000 6391.8688 12351.3748 4996.7312 232.0377 -113713.9274 1478.3551 3.0569 0.0000 35436.7395 -52823.7632 310.4747 -88260.5027 -52636.1331 309.2587 -11906.0482 252.9576 456921.0275 19.6819 17.5856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 795000 WRITING COORDINATES TO DCD FILE AT STEP 795000 WRITING COORDINATES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART VELOCITIES SMD 795100 -10.9346 -10.2738 1.79214 0 0 -303.286 PRESSURE: 795100 -11799.9 163.043 -105.854 163.043 -11726.8 95.3263 -117.306 106.281 -13872.1 GPRESSURE: 795100 464.435 120.307 -62.9203 -36.3684 572.127 131.889 -93.7459 83.1928 -1657.95 PRESSAVG: 795100 452.934 71.0438 -1.43524 71.0438 619.132 -0.716971 -16.2832 13.2752 -1122.96 GPRESSAVG: 795100 455.803 86.0623 -8.05276 68.6546 619.996 -11.6901 -16.8077 20.5891 -1115.66 ENERGY: 795100 6416.4502 12311.8143 5061.2886 259.1477 -113343.5199 1218.7415 3.9622 0.0000 35171.7072 -52900.4083 308.1526 -88072.1154 -52708.5213 309.0662 -12466.2535 -207.1287 456724.0966 -16.9639 -13.2872 SMD 795200 -10.5159 -10.4272 1.64518 0 0 -293.145 PRESSURE: 795200 -11725.4 -15.5054 -213.795 -15.5054 -11706 175.452 -222.383 187.144 -13401.2 GPRESSURE: 795200 598.526 71.5637 -219.762 102.122 546.531 157.849 -244.214 92.6014 -1620.51 PRESSAVG: 795200 601.644 83.0268 -42.6704 83.0268 669.33 1.5156 -50.5356 9.79329 -1216.16 GPRESSAVG: 795200 597.709 86.0502 -40.4461 84.1753 663.304 5.03514 -45.315 1.42901 -1218.62 ENERGY: 795200 6459.8812 12285.4373 5037.4739 258.3473 -113407.8692 1259.7578 3.8967 0.0000 35148.4439 -52954.6311 307.9488 -88103.0749 -52765.7320 309.3490 -12277.5340 -158.4840 456367.1224 18.2715 14.1313 SMD 795300 -10.7941 -10.5534 1.65138 0 0 -293.645 PRESSURE: 795300 -11917.7 319.631 108.398 319.631 -12430 88.7009 101.309 106.653 -13663 GPRESSURE: 795300 465.413 217.51 237.829 271.056 19.1059 75.1136 113.114 -51.9766 -1758.14 PRESSAVG: 795300 653.978 156.959 -13.3752 156.959 646.009 89.8602 -13.7788 104.005 -1220.18 GPRESSAVG: 795300 656.746 141.82 -15.1863 159.081 640.435 98.1924 -10.586 102.644 -1217.53 ENERGY: 795300 6465.4584 12383.9803 5044.6560 253.5865 -113571.8285 1132.0805 6.4039 0.0000 35276.1985 -53009.4644 309.0681 -88285.6629 -52820.4762 309.5637 -12670.2039 -424.5401 456012.9468 26.6012 26.5501 SMD 795400 -10.7999 -10.1715 1.3251 0 0 -271.044 PRESSURE: 795400 -11627.7 -146.559 -185.87 -146.559 -11068.7 97.9511 -200.129 105.458 -13571.1 GPRESSURE: 795400 738.258 83.3249 -146.741 92.0375 829.989 63.7574 -22.8636 90.8534 -1505.39 PRESSAVG: 795400 587.781 99.7933 -31.4284 99.7933 655.281 72.7389 -44.8405 87.1293 -1274.67 GPRESSAVG: 795400 589.741 91.5318 -34.9353 110.341 661.796 57.7181 -47.4948 82.2171 -1277.33 ENERGY: 795400 6468.7810 12262.5321 4998.5433 248.8326 -113480.2200 1222.9310 5.8695 0.0000 35281.5677 -52991.1627 309.1152 -88272.7304 -52808.6820 309.1104 -12089.1686 20.9515 455174.4373 -10.5366 -8.5969 SMD 795500 -10.8374 -10.376 1.55251 0 0 -286.914 PRESSURE: 795500 -11650.3 108.965 21.3098 108.965 -11386.2 130.82 9.12457 139.583 -13359.5 GPRESSURE: 795500 410.974 77.4976 125.361 39.9856 472.015 144.123 122.229 15.7751 -1352.42 PRESSAVG: 795500 590.652 49.2937 -7.91053 49.2937 671.583 15.9329 -23.9675 22.6127 -1305.03 GPRESSAVG: 795500 592.441 63.8986 0.328553 53.7435 671.426 31.18 -26.4557 17.103 -1301.81 ENERGY: 795500 6440.6575 12234.0472 5000.8893 261.3075 -113595.4292 1229.1508 4.2123 0.0000 35438.4201 -52986.7444 310.4894 -88425.1645 -52797.4116 309.7264 -12132.0071 -156.4754 454988.4254 -14.2656 -12.6465 SMD 795600 -10.3826 -10.6481 1.51916 0 0 -284.667 PRESSURE: 795600 -11280 84.1325 112.977 84.1325 -11985.6 -28.8564 117.04 -20.5426 -13888.1 GPRESSURE: 795600 787.05 104.471 291.238 23.0678 274.859 70.7813 319.971 79.8493 -1674.97 PRESSAVG: 795600 656.806 86.836 61.9711 86.836 589.419 61.1855 58.7102 71.0298 -1255.99 GPRESSAVG: 795600 655.937 79.2243 61.3022 74.8157 598.137 58.7882 63.5636 87.3396 -1251.11 ENERGY: 795600 6503.4755 12286.4825 5149.5493 255.5858 -113376.1125 1194.2175 2.7581 0.0000 35071.7852 -52912.2585 307.2772 -87984.0436 -52729.4573 309.5868 -12384.5822 -204.3551 455315.1592 -3.2536 0.9867 SMD 795700 -10.632 -10.5085 1.7487 0 0 -300.684 PRESSURE: 795700 -11679.6 166.363 -144.895 166.363 -11843.5 143.061 -140.814 145.838 -13429.1 GPRESSURE: 795700 603.219 124.198 49.6664 34.6925 549.027 231.563 163.71 183.945 -1384.8 PRESSAVG: 795700 548.492 147.214 138.101 147.214 654.305 34.4227 139.564 40.6834 -1109.42 GPRESSAVG: 795700 555.583 150.802 135.954 138.712 652.424 38.4578 129.63 36.6024 -1114.9 ENERGY: 795700 6428.3138 12134.8407 5090.0114 255.9124 -113446.0126 1194.4706 2.5119 0.0000 35290.6503 -53049.3014 309.1947 -88339.9517 -52864.4071 308.4675 -12317.3940 -77.5193 455255.1100 31.1266 31.0352 SMD 795800 -10.5536 -10.5478 1.22013 0 0 -264.029 PRESSURE: 795800 -11530.7 78.4028 -54.9967 78.4028 -11699.2 174.87 -59.1893 185.336 -13427.7 GPRESSURE: 795800 581.841 -168.819 18.6015 -71.8604 626.585 200.385 -169.799 -12.7468 -1145.05 PRESSAVG: 795800 535.052 85.2056 89.7806 85.2056 623.274 87.8166 89.0622 93.9319 -1194.96 GPRESSAVG: 795800 530.524 83.3418 95.5892 89.6968 628.822 77.9611 87.9955 95.4708 -1191.88 ENERGY: 795800 6482.5807 12338.1167 5012.1454 259.3622 -113404.0492 1147.5590 2.7326 0.0000 35160.3811 -53001.1716 308.0534 -88161.5526 -52818.7471 309.4481 -12219.2052 21.1252 455575.3754 -12.2118 -10.8453 SMD 795900 -10.3931 -10.6332 1.53387 0 0 -285.897 PRESSURE: 795900 -12446.3 65.9356 54.5645 65.9356 -12004.3 120.997 55.7049 136.251 -13490 GPRESSURE: 795900 43.628 -209.492 -170.784 -31.8286 598.524 48.2853 86.457 -19.4985 -1028.12 PRESSAVG: 795900 606.771 59.3057 45.6328 59.3057 675.121 142.641 46.8393 155.301 -1192.09 GPRESSAVG: 795900 614.987 59.0913 37.4597 61.3802 677.046 140.412 52.3119 157.301 -1196.79 ENERGY: 795900 6463.5007 12132.5676 5100.6232 266.7217 -113623.3312 1265.4411 1.8577 0.0000 35413.1459 -52979.4735 310.2680 -88392.6194 -52787.6301 309.8070 -12646.8727 -128.6576 455720.6224 29.9345 31.7485 SMD 796000 -10.6915 -10.8527 1.24258 0 0 -265.728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 796000 -12013.8 -23.6884 461.967 -23.6884 -11966.4 225.017 461.035 241.462 -13480.6 GPRESSURE: 796000 349.039 -111.001 316.762 -55.8571 615.106 115.376 166.628 -53.3441 -1279.1 PRESSAVG: 796000 542.107 116.679 95.5758 116.679 655.914 57.529 94.2409 73.4419 -1163.05 GPRESSAVG: 796000 536.407 111.081 103.976 123.182 644.344 58.6722 92.877 62.5672 -1164.53 TIMING: 796000 CPU: 18501.5, 0.0232561/step Wall: 18501.5, 0.0232561/step, 33.618 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 796000 6298.5372 12362.1067 5028.3442 279.3434 -113289.1643 1069.4613 1.4865 0.0000 35217.6360 -53032.2490 308.5550 -88249.8850 -52837.9973 309.4932 -12486.9370 -104.9863 456014.8885 11.6564 5.4056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 796000 WRITING COORDINATES TO DCD FILE AT STEP 796000 WRITING COORDINATES TO RESTART FILE AT STEP 796000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 796000 FINISHED WRITING RESTART VELOCITIES SMD 796100 -10.732 -10.6879 1.64075 0 0 -293.462 PRESSURE: 796100 -12103.9 -30.6974 767.939 -30.6974 -12182.8 90.4609 759.127 110.902 -13637.5 GPRESSURE: 796100 258.566 -27.6932 477.188 -11.9388 474.118 -15.0768 385.859 110.125 -1390.83 PRESSAVG: 796100 611.619 65.8821 272.449 65.8821 700.035 36.1573 267.23 53.693 -1357.17 GPRESSAVG: 796100 616.119 73.8839 269.169 59.9504 693.622 45.5834 256.947 53.0325 -1361.22 ENERGY: 796100 6443.6894 12273.7730 5102.0569 234.2727 -113937.2376 1664.6295 2.4787 0.0000 35167.1192 -53049.2182 308.1124 -88216.3374 -52854.2544 309.0114 -12641.3760 -219.3803 455842.0759 -15.1709 -17.1604 SMD 796200 -10.8379 -10.9586 1.41162 0 0 -277.612 PRESSURE: 796200 -11494.3 -56.756 2.13745 -56.756 -11524 122.315 -1.83757 142.075 -13629.4 GPRESSURE: 796200 625.905 -8.71083 45.7177 -31.1145 744.161 79.2646 53.1784 73.6505 -1323.84 PRESSAVG: 796200 619.599 -39.1559 159.309 -39.1559 651.054 2.43522 154.624 23.0564 -1296.67 GPRESSAVG: 796200 616.245 -39.1331 155.902 -43.2172 651.412 -6.87309 174.025 38.491 -1292.1 ENERGY: 796200 6497.2972 12170.5797 5113.9554 254.4582 -113533.4290 1296.3282 2.4726 0.0000 35260.6946 -52937.6431 308.9323 -88198.3378 -52761.3955 309.8761 -12215.9143 15.4097 456808.0661 -8.6714 -8.1479 LDB: ============= START OF LOAD BALANCING ============== 18550.6 LDB: ============== END OF LOAD BALANCING =============== 18550.6 SMD 796300 -10.6367 -11.0863 1.478 0 0 -282.293 PRESSURE: 796300 -11794.8 -191.19 6.61401 -191.19 -11776.6 -180.872 11.1558 -175.686 -12855.6 GPRESSURE: 796300 372.09 -153.765 128.338 -150.792 370.305 -291.084 139.949 -174.22 -1117.35 PRESSAVG: 796300 518.577 -150.704 112.471 -150.704 682.622 -5.00879 109.84 10.9542 -1167.1 GPRESSAVG: 796300 511.866 -140.5 116.54 -152.438 685.012 4.35509 109.47 2.39817 -1169.26 ENERGY: 796300 6371.5891 12250.9686 5012.7664 272.8280 -113623.7356 1311.5819 2.5818 0.0000 35506.1242 -52895.2958 311.0826 -88401.4200 -52706.2940 310.1451 -12142.3432 -124.9846 456662.3239 11.3649 9.2072 LDB: ============= START OF LOAD BALANCING ============== 18552.9 LDB: TIME 18552.9 LOAD: AVG 1.53368 MAX 1.57827 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25232 LDB: TIME 18552.9 LOAD: AVG 1.53368 MAX 1.57827 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25232 LDB: ============== END OF LOAD BALANCING =============== 18552.9 SMD 796400 -10.8692 -10.9473 1.54381 0 0 -286.935 PRESSURE: 796400 -11344.6 -110.086 67.7615 -110.086 -11436.7 68.5583 55.9801 72.5747 -13094.1 GPRESSURE: 796400 804.071 -166.313 40.5642 -82.6124 1040.81 85.6141 -86.4354 44.7642 -791.383 PRESSAVG: 796400 518.127 -71.9528 78.5352 -71.9528 650.434 41.9477 71.8313 48.3407 -1235.04 GPRESSAVG: 796400 522.037 -89.5657 68.681 -60.4194 648.495 21.6126 64.6903 59.3612 -1225.16 ENERGY: 796400 6410.4216 12250.1695 5102.2033 247.3686 -113769.9997 1505.9537 3.4971 0.0000 35438.5850 -52811.8010 310.4908 -88250.3859 -52628.9657 310.3993 -11958.4807 351.1669 455155.7931 -22.1584 -18.2089 SMD 796500 -10.8127 -10.9749 1.50102 0 0 -284.031 PRESSURE: 796500 -11690.1 225.468 -192.671 225.468 -11769 438.501 -214.041 451.432 -13665.5 GPRESSURE: 796500 356.894 9.66885 -71.4058 126.329 510.979 355.123 -33.0966 331.743 -1351.27 PRESSAVG: 796500 518.249 -51.2408 0.47373 -51.2408 686.068 150.2 -15.4424 158.505 -1236.59 GPRESSAVG: 796500 517.331 -43.7531 18.2059 -58.5232 696.697 159.367 -12.7534 147.894 -1243.93 ENERGY: 796500 6420.9659 12273.8136 5064.4447 239.6021 -113317.7285 1273.8909 4.8131 0.0000 35152.2701 -52887.9282 307.9823 -88040.1983 -52701.2995 310.0141 -12374.8338 -161.1309 456724.7907 -10.7585 -9.9664 SMD 796600 -10.9379 -10.9195 1.47317 0 0 -282.166 PRESSURE: 796600 -11961 132.434 184.128 132.434 -11629 175.606 171.898 193.301 -13901.7 GPRESSURE: 796600 350.763 149.357 106.31 11.6323 777.506 -61.9663 218.122 167.588 -1409.44 PRESSAVG: 796600 511.544 -30.976 112.669 -30.976 677.543 40.2508 100.515 55.9856 -1106.81 GPRESSAVG: 796600 515.899 -37.5909 106.867 -26.4965 668.701 46.4391 101.848 57.5136 -1103.8 ENERGY: 796600 6439.8105 12267.7912 5027.3979 248.2664 -113513.5106 1231.3697 3.7274 0.0000 35387.1318 -52908.0158 310.0400 -88295.1476 -52723.0866 309.3897 -12497.2384 -93.7252 456332.4034 27.4274 26.9321 SMD 796700 -10.877 -10.892 1.34327 0 0 -273.21 PRESSURE: 796700 -11647.9 306.754 101.646 306.754 -11586.7 448.614 101.687 463.141 -13595.3 GPRESSURE: 796700 705.211 111.355 269.81 296.416 864.337 403.428 229.502 301.057 -1167.69 PRESSAVG: 796700 484.092 -16.952 104.634 -16.952 778.05 87.7792 100.256 101.989 -1275.89 GPRESSAVG: 796700 478.977 -8.23419 105.701 -27.3516 781.608 85.0565 103.622 106.321 -1282.84 ENERGY: 796700 6316.7660 12240.1709 5112.7197 259.5517 -113452.8376 1300.0689 3.9203 0.0000 35465.1592 -52754.4809 310.7237 -88219.6401 -52560.7254 310.0879 -12276.6303 133.9522 456665.4894 -4.5810 -7.4174 SMD 796800 -10.7773 -10.9534 1.71647 0 0 -299.209 PRESSURE: 796800 -12011.4 281.346 156.664 281.346 -11472.6 363.127 152.293 382.569 -13788.3 GPRESSURE: 796800 391.409 188.607 139.147 47.4811 419.642 169.63 156.581 138.521 -1677.37 PRESSAVG: 796800 601.266 -42.9933 108.172 -42.9933 717.08 134.113 104.8 155.888 -1327.02 GPRESSAVG: 796800 597.768 -43.8575 100.943 -35.9872 710.728 132.611 94.9386 155.263 -1328.09 ENERGY: 796800 6501.0709 12291.3525 5039.3079 270.4187 -113168.6366 1188.5043 3.4994 0.0000 35192.0150 -52682.4680 308.3305 -87874.4830 -52502.7841 309.6348 -12424.1238 -288.7732 457770.0642 -2.8895 -6.5312 SMD 796900 -10.8543 -10.9847 1.39114 0 0 -276.675 PRESSURE: 796900 -11218.4 35.9469 -14.9636 35.9469 -10854 224.965 -17.0584 249.312 -12928.5 GPRESSURE: 796900 893.047 25.2538 58.6897 -140.568 831.332 84.0683 -26.3309 207.367 -1058.03 PRESSAVG: 796900 475.318 -55.632 55.4268 -55.632 706.951 115.862 50.922 137.092 -1253.19 GPRESSAVG: 796900 472.972 -59.3812 67.0672 -53.3111 709.131 111.423 50.4281 135.747 -1258.67 ENERGY: 796900 6323.8982 12298.4907 5064.4039 256.1745 -113465.0107 1531.7793 3.5636 0.0000 35206.6606 -52780.0399 308.4589 -87986.7005 -52587.7957 309.5207 -11666.9544 222.1165 456572.9599 -23.6413 -25.5220 SMD 797000 -10.9192 -10.8229 1.74678 0 0 -301.454 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 797000 -11629.7 -10.8613 188.281 -10.8613 -10742.4 334.368 179.034 352.42 -13080.8 GPRESSURE: 797000 505.63 -36.4688 134.442 53.3554 1046.67 155.034 91.061 77.0169 -1042.56 PRESSAVG: 797000 450.642 -41.6887 18.9626 -41.6887 769.714 130.009 14.788 150.408 -1191.77 GPRESSAVG: 797000 454.001 -26.1264 8.0692 -49.6789 769.997 137.24 10.1859 153.297 -1179.32 TIMING: 797000 CPU: 18524.8, 0.0232962/step Wall: 18524.8, 0.0232962/step, 33.6695 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 797000 6311.0588 12389.4583 5031.6097 250.2496 -113508.9850 1404.5298 2.7625 0.0000 35425.8826 -52693.4337 310.3796 -88119.3163 -52495.7766 309.7983 -11817.6434 169.9141 457036.4901 9.5273 14.8927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 797000 WRITING COORDINATES TO DCD FILE AT STEP 797000 WRITING COORDINATES TO RESTART FILE AT STEP 797000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 797000 FINISHED WRITING RESTART VELOCITIES SMD 797100 -10.665 -10.7581 1.34768 0 0 -273.794 PRESSURE: 797100 -11528.4 285.931 137.301 285.931 -10887.8 214.355 127.745 236.911 -12500.1 GPRESSURE: 797100 629.74 286.09 -123.157 237.738 1154.01 99.9982 -4.57613 132.672 -671.79 PRESSAVG: 797100 537.332 43.2257 102.416 43.2257 728.487 50.8848 95.6835 71.0944 -1326.68 GPRESSAVG: 797100 545.19 35.1571 102.127 48.7727 739.148 46.3243 104.57 68.7027 -1329.21 ENERGY: 797100 6377.1193 12320.8040 5100.0085 264.3448 -113440.8708 1509.3212 3.3779 0.0000 35196.2439 -52669.6513 308.3676 -87865.8952 -52482.7318 310.4628 -11638.7588 370.6519 456467.4549 -20.2871 -14.9585 SMD 797200 -11.2785 -10.5462 1.68634 0 0 -297.394 PRESSURE: 797200 -11710.3 -80.9185 56.3674 -80.9185 -12092.1 251.993 42.7556 280.66 -13577.7 GPRESSURE: 797200 637.761 -1.15551 -185.102 127.647 444.004 168.754 55.4239 138.553 -1411.66 PRESSAVG: 797200 695.324 58.0804 96.7771 58.0804 626.591 56.3545 88.4748 82.7958 -1298.55 GPRESSAVG: 797200 685.152 58.8185 95.9361 48.921 624.596 56.8726 83.608 89.7973 -1298.34 ENERGY: 797200 6477.6068 12266.7347 5036.6357 244.9225 -113164.4477 1229.3797 4.4634 0.0000 35226.6723 -52678.0325 308.6342 -87904.7048 -52499.7162 310.1192 -12460.0390 -109.9659 456784.6595 7.7886 3.8032 SMD 797300 -10.9637 -10.5109 1.48787 0 0 -283.674 PRESSURE: 797300 -11447.4 -342.811 141.47 -342.811 -11671.1 460.95 125.541 487.612 -13566.5 GPRESSURE: 797300 657.407 72.7307 152.916 -96.7335 594.995 334.887 31.7726 327.904 -1240.9 PRESSAVG: 797300 606.406 119.821 60.1934 119.821 603.715 114.279 43.3789 143.031 -1206.79 GPRESSAVG: 797300 602.794 100.242 55.199 131.903 600.283 120.52 50.1398 130.275 -1209.44 ENERGY: 797300 6475.6419 12313.0993 5115.1503 253.9762 -113071.1099 1042.6324 2.9554 0.0000 35263.1368 -52604.5175 308.9537 -87867.6543 -52419.6204 310.2908 -12228.3518 3.8324 456297.0430 1.1093 -2.1200 SMD 797400 -10.6286 -10.3613 2.09528 0 0 -325.945 PRESSURE: 797400 -11838.1 -158.921 171.467 -158.921 -11344.5 270.488 165.754 289.233 -12944 GPRESSURE: 797400 323.495 172.987 258.51 103.443 664.018 269.246 315.319 155.142 -964.972 PRESSAVG: 797400 608.041 14.3421 87.7205 14.3421 698.677 25.5376 74.4231 48.6149 -1256.56 GPRESSAVG: 797400 614.509 21.7176 86.8488 10.0404 697.834 21.5869 85.6486 54.7589 -1259.79 ENERGY: 797400 6453.4278 12250.7776 5049.9390 250.2585 -113292.9134 1268.6807 1.9885 0.0000 35447.6305 -52570.2108 310.5701 -88017.8413 -52375.9303 310.1717 -12042.1973 7.5137 457206.6463 16.7202 17.5173 SMD 797500 -10.5936 -10.8246 1.5069 0 0 -285.135 PRESSURE: 797500 -11521.7 -183.42 211.649 -183.42 -11388.1 28.5225 209.091 42.8979 -12885.4 GPRESSURE: 797500 494.24 -56.9677 146.206 -33.7042 951.886 112.985 48.6074 -98.7459 -830.268 PRESSAVG: 797500 449.362 7.00214 201.916 7.00214 593.65 267.229 197.499 283.844 -1146.09 GPRESSAVG: 797500 446.876 2.26591 199.853 18.2817 587.865 255.827 186.234 288.487 -1143.25 ENERGY: 797500 6401.8571 12271.2370 5056.5463 266.8243 -113325.5854 1223.2103 2.4982 0.0000 35469.0020 -52634.4102 310.7573 -88103.4122 -52443.9770 310.5232 -11931.7336 205.2861 456574.9907 -34.3586 -36.1683 SMD 797600 -10.9837 -10.5499 1.51997 0 0 -286.112 PRESSURE: 797600 -11538.4 578.215 277.715 578.215 -11768 15.8869 275.96 31.4874 -13497.7 GPRESSURE: 797600 360.748 410.365 155.814 276.131 547.216 177.498 244.372 172.342 -1381.69 PRESSAVG: 797600 605.369 197.935 157.091 197.935 670.652 86.1858 152.914 103.605 -1176.69 GPRESSAVG: 797600 603.144 205.996 167.022 185.679 676.757 92.9378 137.91 89.7521 -1175.99 ENERGY: 797600 6557.4054 12246.7591 5062.3789 264.6304 -113577.6330 1427.6601 2.5133 0.0000 35381.9747 -52634.3112 309.9949 -88016.2859 -52447.7137 310.5143 -12268.0201 -157.9086 456111.6678 33.1097 34.6363 SMD 797700 -11.1704 -10.6306 1.3817 0 0 -276.575 PRESSURE: 797700 -11491.7 47.6636 267.094 47.6636 -10870.4 157.957 268.74 171.877 -13661 GPRESSURE: 797700 686.654 -111.277 129.136 45.0427 1016.02 2.82561 92.8785 254.174 -1419.8 PRESSAVG: 797700 576.933 79.0484 229.743 79.0484 706.591 83.9639 227.686 98.6612 -1258.24 GPRESSAVG: 797700 585.537 82.9751 229.609 77.6618 713.416 85.7673 248.609 107.925 -1266.01 ENERGY: 797700 6393.4085 12263.3767 5100.6486 245.6764 -113383.2581 1344.3258 3.8935 0.0000 35350.0072 -52681.9214 309.7148 -88031.9286 -52491.8873 310.6044 -12007.6810 94.2911 455959.9064 8.4288 10.9820 SMD 797800 -11.0812 -10.7942 1.7488 0 0 -302.15 PRESSURE: 797800 -11504.7 220.676 321.725 220.676 -11235.1 403.461 322.099 413.195 -12706.2 GPRESSURE: 797800 834.47 48.5577 212.931 -103.641 846.161 348.61 162.572 -65.2113 -751.736 PRESSAVG: 797800 486.126 53.8701 253.782 53.8701 760.621 45.1349 252.772 53.4421 -1238.33 GPRESSAVG: 797800 488.466 55.3934 262.089 55.506 752.05 39.868 241.634 59.4385 -1227.85 ENERGY: 797800 6514.8365 12131.8404 5123.8918 254.1455 -113262.2591 1298.6219 4.0427 0.0000 35192.6202 -52742.2600 308.3359 -87934.8802 -52553.2509 309.9714 -11815.2883 309.6317 456104.3675 2.8044 4.2212 SMD 797900 -10.7767 -10.8106 1.43973 0 0 -280.746 PRESSURE: 797900 -11933 41.6266 50.1562 41.6266 -11301.3 -278.291 35.6486 -265.16 -12945.5 GPRESSURE: 797900 340.781 -220.276 27.0178 -237.943 700.953 -113.292 157.752 -254.143 -1105.7 PRESSAVG: 797900 538.052 -7.17492 212.487 -7.17492 628.111 40.0316 208.286 54.5434 -1130.82 GPRESSAVG: 797900 539.88 -12.9654 199.052 -7.57774 624.251 42.6177 214.531 54.8893 -1130.75 ENERGY: 797900 6489.8556 12214.0136 5080.8241 252.1376 -113342.6002 1322.1371 3.3592 0.0000 35358.7973 -52621.4757 309.7918 -87980.2730 -52434.7421 310.2412 -12059.9495 -21.3235 456939.4816 11.7823 11.1278 SMD 798000 -11.0134 -10.898 1.84173 0 0 -308.746 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 798000 -11653.6 300.946 336.316 300.946 -11719.7 -41.7463 321.145 -36.9882 -13254.3 GPRESSURE: 798000 677.771 -5.60616 286.518 99.449 265.975 -155.155 237.489 164.311 -1390.72 PRESSAVG: 798000 555.247 -91.8657 166.627 -91.8657 570.152 19.7655 153.924 28.9385 -1136.86 GPRESSAVG: 798000 549.096 -85.1284 175.461 -87.9669 571.667 26.2065 151.317 31.1062 -1142.43 TIMING: 798000 CPU: 18548.1, 0.0232814/step Wall: 18548.1, 0.0232814/step, 33.6417 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 798000 6434.9212 12273.3308 5099.5118 271.6553 -113190.5288 1094.9813 1.5338 0.0000 35347.0899 -52667.5048 309.6892 -88014.5946 -52481.3857 310.4767 -12209.1838 -148.9911 456799.8904 -3.8210 -7.2238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 798000 WRITING COORDINATES TO DCD FILE AT STEP 798000 WRITING COORDINATES TO RESTART FILE AT STEP 798000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 798000 FINISHED WRITING RESTART VELOCITIES SMD 798100 -11.2654 -10.6047 1.50245 0 0 -285.242 PRESSURE: 798100 -11675.4 519.067 52.7177 519.067 -11417 -249.934 41.9636 -236.493 -13388.5 GPRESSURE: 798100 819.951 295.688 167.996 322.384 815.53 -138.811 252.47 -300.777 -862.959 PRESSAVG: 798100 652.495 22.6682 115.138 22.6682 511.756 -118.196 103.555 -109.632 -1121.92 GPRESSAVG: 798100 655.572 24.5559 110.442 29.0606 507.431 -126.127 102.493 -110.979 -1114.56 ENERGY: 798100 6436.0987 12310.8881 5071.0422 249.9624 -113499.1171 1418.4217 2.1354 0.0000 35274.2400 -52736.3287 309.0510 -88010.5687 -52548.6266 310.5038 -12160.3336 257.5073 456154.0164 14.1101 16.1472 SMD 798200 -11.3513 -10.6962 1.56159 0 0 -289.421 PRESSURE: 798200 -11774.3 168.586 -136.815 168.586 -11396.7 -25.1463 -156.635 -16.6196 -13018.2 GPRESSURE: 798200 609.024 10.3486 2.88474 82.8269 659.211 -48.0294 -39.1652 79.2116 -966.915 PRESSAVG: 798200 584.772 -16.2763 135.838 -16.2763 530.38 -23.5826 118.112 -14.0937 -1099.17 GPRESSAVG: 798200 587.234 -15.98 141.279 -16.5325 535.755 -13.4028 119.144 -31.458 -1103.64 ENERGY: 798200 6566.9169 12281.0697 5033.8424 262.2925 -113385.4951 1324.5213 3.5092 0.0000 35068.8134 -52844.5298 307.2511 -87913.3432 -52663.1356 309.9110 -12063.0689 100.4399 455875.9756 5.3281 6.4510 SMD 798300 -11.0595 -10.6437 1.4473 0 0 -281.55 PRESSURE: 798300 -11789.3 81.7624 113.154 81.7624 -11289.2 -165.391 95.7618 -154.705 -13852.9 GPRESSURE: 798300 503.367 65.3835 157.487 47.506 778.286 -8.23089 -14.8924 -95.3391 -1405.38 PRESSAVG: 798300 617.361 83.7002 81.0256 83.7002 528.293 41.9938 63.4953 51.6705 -1127.23 GPRESSAVG: 798300 612.267 84.8074 75.0625 76.1341 523.262 29.3727 67.5936 76.3978 -1118.79 ENERGY: 798300 6432.8284 12235.3095 5057.0166 242.2435 -113625.1699 1271.5810 3.9974 0.0000 35462.0585 -52920.1350 310.6965 -88382.1935 -52730.7644 309.8114 -12310.4492 -41.2434 454889.0484 6.1421 5.5806 SMD 798400 -10.5538 -10.6132 1.73666 0 0 -301.723 PRESSURE: 798400 -12031.2 -370.173 -143.229 -370.173 -11380.6 -111.435 -158.165 -103.043 -13456.7 GPRESSURE: 798400 552.582 -229.501 -53.2406 -185.237 492.376 -170.915 -54.7561 -5.51038 -1104.86 PRESSAVG: 798400 675.518 138.68 69.3524 138.68 573.389 -88.5871 55.3162 -75.4169 -1208.6 GPRESSAVG: 798400 679.279 134.459 71.154 139.699 578.923 -81.5422 59.6902 -86.7546 -1220.64 ENERGY: 798400 6413.2484 12296.7070 5077.2807 271.5818 -113636.1490 1405.2650 4.7255 0.0000 35210.4037 -52956.9368 308.4917 -88167.3404 -52772.2082 309.1022 -12289.4774 -19.9660 455679.9554 13.4367 12.5212 SMD 798500 -10.4203 -10.6121 1.47197 0 0 -283.403 PRESSURE: 798500 -11910.6 275.422 387.535 275.422 -11451.6 -137.56 376.272 -140.325 -13359.5 GPRESSURE: 798500 514.162 135.609 344.881 135.726 495.147 -25.5269 229.939 -27.4669 -1373.46 PRESSAVG: 798500 723.533 95.5971 212.048 95.5971 439.147 -0.320664 202.209 -0.184622 -1146.29 GPRESSAVG: 798500 719.903 102.113 219.301 86.2954 436.047 7.74956 190.805 1.5882 -1137.43 ENERGY: 798500 6482.1464 12235.9779 5078.7350 243.2564 -113572.6175 1350.4544 4.2986 0.0000 35168.4932 -53009.2556 308.1245 -88177.7488 -52824.6783 309.0313 -12240.5455 -121.3849 456231.7578 5.4639 6.1747 SMD 798600 -10.6396 -10.3352 1.53397 0 0 -287.78 PRESSURE: 798600 -11322.2 -8.03706 44.7429 -8.03706 -11779.8 13.3455 30.3436 8.36153 -12740 GPRESSURE: 798600 1004.13 -8.25967 207.075 -84.829 514.638 -34.0897 -30.9803 19.0467 -799.115 PRESSAVG: 798600 729.056 86.9249 175.628 86.9249 433.436 -71.832 161.995 -74.6583 -1205.22 GPRESSAVG: 798600 728.773 83.1497 165.589 96.4471 438.205 -80.7142 165.444 -71.3049 -1208 ENERGY: 798600 6474.7146 12187.5270 5097.1479 257.0394 -113502.7623 1321.9925 3.3854 0.0000 35218.5782 -52942.3772 308.5633 -88160.9555 -52754.8409 309.2477 -11947.3285 239.8830 456539.7055 -14.2443 -13.6747 SMD 798700 -10.455 -10.3058 1.57324 0 0 -290.578 PRESSURE: 798700 -11502.4 66.8754 -48.4209 66.8754 -12083.7 -737.828 -65.4088 -729.949 -13201.3 GPRESSURE: 798700 713.777 -13.3382 52.2627 -150.932 384.198 -504.913 76.8409 -266.499 -1278.68 PRESSAVG: 798700 591.93 -13.9399 163.394 -13.9399 513.698 -183.428 149.329 -182.651 -1035.58 GPRESSAVG: 798700 594.753 -31.9238 158.602 -16.7643 510.467 -177.517 156.172 -179.257 -1042.58 ENERGY: 798700 6442.3174 12244.2610 5072.8846 273.6021 -113508.1347 1239.6246 3.0986 0.0000 35306.8546 -52925.4918 309.3367 -88232.3464 -52733.6667 309.5618 -12262.4793 -60.2353 456525.3944 23.3496 20.8797 SMD 798800 -10.3338 -10.7334 1.53567 0 0 -288.037 PRESSURE: 798800 -11943 67.6501 -175.275 67.6501 -11610.2 -134.784 -184.535 -120.218 -13373.1 GPRESSURE: 798800 513.777 -39.735 16.8671 135.616 576.066 -107.997 -159.98 -71.8702 -1068.68 PRESSAVG: 798800 550.213 45.188 137.058 45.188 525.324 -82.8842 123.628 -70.5487 -1133.73 GPRESSAVG: 798800 550.018 57.7571 157.049 38.1999 528.276 -86.7193 120.064 -81.3589 -1128.06 ENERGY: 798800 6435.4187 12267.6326 5084.0803 250.7810 -113626.3494 1347.4082 3.0006 0.0000 35254.9439 -52983.0841 308.8819 -88238.0280 -52792.0572 309.5341 -12308.7369 7.0556 454804.0249 -19.3969 -16.5892 SMD 798900 -10.1828 -10.3089 2.07011 0 0 -325.239 PRESSURE: 798900 -11017.2 -47.2224 -94.9725 -47.2224 -11547.4 -272.038 -106.71 -260.164 -13211.6 GPRESSURE: 798900 937.725 -76.5381 51.2119 -102.821 739.024 70.9622 55.0719 -9.82229 -1070.74 PRESSAVG: 798900 718.22 6.57007 103.726 6.57007 628.064 -158.458 91.0435 -139.692 -1247.92 GPRESSAVG: 798900 712.362 10.4062 98.792 15.6184 632.814 -163.104 81.4172 -129.68 -1251.05 ENERGY: 798900 6428.2302 12205.2036 5055.9895 237.2466 -113258.7268 1091.7493 3.5644 0.0000 35126.3383 -53110.4050 307.7551 -88236.7432 -52922.4227 308.6765 -11925.4036 202.0027 454665.9798 32.7871 31.3743 SMD 799000 -10.4302 -10.41 1.23521 0 0 -267.3 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 799000 -11378 -270.164 40.9472 -270.164 -11938.2 69.7172 23.5026 81.2815 -13141.5 GPRESSURE: 799000 765.457 -303.815 -12.2635 -114.097 540.097 189.835 78.6522 -12.8115 -1174.78 PRESSAVG: 799000 669.632 -20.0735 100.252 -20.0735 445.669 -79.879 88.669 -69.9791 -1174.51 GPRESSAVG: 799000 673.118 -20.5836 83.4951 -23.3848 440.059 -75.8582 98.7965 -78.2898 -1173.75 TIMING: 799000 CPU: 18571.3, 0.0231572/step Wall: 18571.3, 0.0231572/step, 33.4557 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 799000 6510.3674 12193.9867 5096.9652 248.4416 -113488.8234 1174.5675 2.8997 0.0000 35153.8352 -53107.7599 307.9960 -88261.5951 -52923.3366 308.1467 -12152.5484 43.5917 454502.7213 -19.7368 -20.1893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 799000 WRITING COORDINATES TO DCD FILE AT STEP 799000 WRITING COORDINATES TO RESTART FILE AT STEP 799000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 799000 FINISHED WRITING RESTART VELOCITIES SMD 799100 -10.7745 -10.6193 1.55001 0 0 -289.242 PRESSURE: 799100 -12277.5 198.377 -47.0855 198.377 -12588.8 118.31 -72.1139 138.749 -13693.5 GPRESSURE: 799100 89.2237 62.0513 129.099 28.532 95.4825 107.773 107.296 156.811 -1399.84 PRESSAVG: 799100 641.758 81.1744 7.34803 81.1744 519.055 26.0707 -14.9374 41.613 -1054.55 GPRESSAVG: 799100 636.382 88.1917 16.4024 70.3327 515.566 23.4438 -20.5624 35.3348 -1049.38 ENERGY: 799100 6543.5990 12221.1741 5079.3567 250.2006 -113318.5520 1114.3570 3.6055 0.0000 35015.9325 -53090.3267 306.7878 -88106.2592 -52906.3988 308.3605 -12853.2828 -405.0436 455122.0276 35.4203 34.1877 SMD 799200 -10.4679 -10.8039 1.92589 0 0 -315.427 PRESSURE: 799200 -11860.3 154.983 -74.6901 154.983 -11492.2 -372.367 -94.9902 -353.721 -13782.8 GPRESSURE: 799200 338.258 120.133 -36.9788 -5.84494 449.444 -344.082 42.5713 -18.9418 -1676.18 PRESSAVG: 799200 594.936 112.89 147.886 112.89 512.92 -67.1232 125.915 -50.1262 -1167.76 GPRESSAVG: 799200 601.581 109.137 148.666 119.938 519.889 -65.8816 123.56 -43.8457 -1177.32 ENERGY: 799200 6416.3985 12244.8715 5078.4984 239.6989 -113140.0806 967.5822 4.4101 0.0000 35062.8251 -53125.7959 307.1987 -88188.6210 -52936.7686 308.2075 -12378.4385 -296.1609 456482.6020 -19.9692 -18.6170 SMD 799300 -10.4438 -10.6612 1.81437 0 0 -307.748 PRESSURE: 799300 -11659 190.393 35.4652 190.393 -11432 -263.722 12.7475 -239.71 -13385.8 GPRESSURE: 799300 306.506 223.927 -72.9591 254.036 681.073 -357.237 -141.136 -308.66 -1243.56 PRESSAVG: 799300 612.93 5.37156 79.3209 5.37156 558.858 66.8075 53.1589 91.7442 -1214.21 GPRESSAVG: 799300 617.825 -1.024 74.9658 10.7599 547.598 68.3791 64.9978 96.8724 -1203.64 ENERGY: 799300 6434.4895 12210.1418 5071.3124 253.8276 -113490.3084 1301.2167 4.4663 0.0000 35175.0644 -53039.7897 308.1820 -88214.8541 -52844.0463 307.9437 -12158.9380 -85.3265 457295.4825 -14.1398 -12.7398 SMD 799400 -10.6209 -10.5183 1.76376 0 0 -304.301 PRESSURE: 799400 -11114.2 267.161 83.6208 267.161 -11613 164.316 62.5226 180.803 -13021.3 GPRESSURE: 799400 931.919 228.269 110.677 177.824 930.228 -52.9117 15.8898 41.1766 -700.795 PRESSAVG: 799400 654.222 51.5325 62.0309 51.5325 501.962 -1.33373 45.1907 15.4225 -1184.96 GPRESSAVG: 799400 653.779 52.7023 64.9319 37.0247 514.027 4.06901 36.056 6.4167 -1193.78 ENERGY: 799400 6324.1668 12224.0460 5084.6730 260.2564 -113813.2383 1659.2569 2.7425 0.0000 35237.5918 -53020.5048 308.7299 -88258.0966 -52835.7356 308.6439 -11916.1880 387.1174 457512.6971 -9.5930 -8.6571 SMD 799500 -10.4225 -10.5293 1.41673 0 0 -280.259 PRESSURE: 799500 -11677.4 127.026 -180.713 127.026 -11536.4 -112.857 -197.977 -89.8086 -13345.6 GPRESSURE: 799500 708.602 147.06 -51.5801 151.911 786.189 -73.0144 -15.0228 35.734 -1224.96 PRESSAVG: 799500 667.071 98.3461 -49.5333 98.3461 524.601 75.6351 -65.5819 93.6452 -1155.33 GPRESSAVG: 799500 662.782 101.557 -52.2078 117.971 517.24 62.4258 -66.4474 101.63 -1153.77 ENERGY: 799500 6436.4392 12274.0882 5049.4106 250.2900 -113687.6690 1358.2954 2.5006 0.0000 35344.7784 -52971.8665 309.6690 -88316.6450 -52791.2693 309.5123 -12186.4525 89.9423 457424.9121 12.1149 8.7512 SMD 799600 -10.2514 -10.2987 1.56712 0 0 -290.778 PRESSURE: 799600 -11967.4 33.0057 91.4261 33.0057 -12189.8 57.7457 82.2291 79.5409 -13825.5 GPRESSURE: 799600 607.542 127.658 313.745 143.512 186.018 -25.8847 118.242 40.4533 -1533.34 PRESSAVG: 799600 563.823 80.1583 -62.32 80.1583 524.985 10.5506 -74.4698 35.104 -1031.36 GPRESSAVG: 799600 569.076 77.6247 -56.9078 72.1799 521.134 18.2323 -70.9044 36.6044 -1032.86 ENERGY: 799600 6478.2836 12081.0819 5128.9526 236.9963 -113567.4854 1281.0642 2.5991 0.0000 35412.4205 -52946.0872 310.2616 -88358.5077 -52754.9219 309.1238 -12660.9170 -246.5922 457277.7242 19.1501 19.1157 SMD 799700 -10.5239 -10.3373 1.68239 0 0 -298.856 PRESSURE: 799700 -10987.5 366.997 -92.2834 366.997 -11678.1 -64.4213 -103.365 -41.7793 -13252.2 GPRESSURE: 799700 986.786 350.449 -2.07359 260.903 449.589 81.8567 -8.94708 -56.9816 -1204.15 PRESSAVG: 799700 555.9 74.1795 -84.6459 74.1795 608.92 -32.6919 -98.1397 -10.5714 -1067.67 GPRESSAVG: 799700 549.057 76.812 -84.7594 69.4289 604.586 -37.6121 -91.4498 -3.2227 -1069.33 ENERGY: 799700 6446.0603 12247.9768 5088.2891 261.4969 -113137.9386 1176.6433 2.8078 0.0000 35039.8537 -52874.8106 306.9974 -87914.6643 -52691.2384 308.9795 -11972.5814 77.4082 457643.1526 32.3823 28.1036 SMD 799800 -10.5091 -10.7801 1.44693 0 0 -282.566 PRESSURE: 799800 -11439.2 192.396 -131.989 192.396 -11915.9 -2.80629 -147.779 22.1947 -13330.5 GPRESSURE: 799800 402.227 41.7702 248.217 104.811 370.001 11.2523 -125.892 -85.6818 -1416.74 PRESSAVG: 799800 512.601 16.7148 -58.5362 16.7148 526.388 42.6298 -74.6616 67.2686 -1118.99 GPRESSAVG: 799800 507.005 13.6119 -54.8508 21.6123 530.497 53.2469 -84.4466 65.3025 -1115.1 ENERGY: 799800 6383.4751 12156.9395 5063.4987 239.8193 -113216.4664 1122.1804 3.3583 0.0000 35255.2435 -52991.9515 308.8845 -88247.1951 -52805.9748 308.7604 -12228.5209 -214.8363 457670.3831 -26.6655 -25.8657 SMD 799900 -10.606 -10.5829 1.41877 0 0 -280.679 PRESSURE: 799900 -11661.6 106.711 -339.899 106.711 -11292.1 182.062 -350.556 204.929 -13118 GPRESSURE: 799900 390.611 99.2686 -143.779 -36.4861 512.676 203.338 -149.346 197.727 -918.052 PRESSAVG: 799900 495.255 36.6616 13.4069 36.6616 585.504 106.84 -0.309148 131.178 -1111.85 GPRESSAVG: 799900 504.854 41.2807 10.6765 30.6209 585.493 102.201 3.87398 118.292 -1112.39 ENERGY: 799900 6354.5107 12331.5700 5041.7915 226.5714 -113235.3239 1078.1563 2.9651 0.0000 35124.1806 -53075.5784 307.7362 -88199.7590 -52887.0790 308.4015 -12023.8946 -4.9219 457190.6644 -10.3622 -7.3470 SMDTITLE: TS CURRENT_POSITION FORCE SMD 800000 -10.2893 -10.6747 1.98877 0 0 -320.352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 800000 -11356.2 -158.223 -132.106 -158.223 -12069.4 -206.551 -145.44 -186.091 -13038 GPRESSURE: 800000 711.615 -298.479 -79.9624 -132.87 162.237 -76.7354 -91.546 32.9319 -960.217 PRESSAVG: 800000 600.214 -119.306 77.271 -119.306 540.269 113.413 63.1447 135.862 -1106.24 GPRESSAVG: 800000 602.325 -131.338 62.9536 -105.953 543.841 113.703 63.2036 133.32 -1101.9 TIMING: 800000 CPU: 18594.4, 0.023153/step Wall: 18594.4, 0.023153/step, 33.4433 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800000 6529.4121 12283.0714 5038.4945 245.1662 -113353.4617 1247.3961 4.9215 0.0000 35065.6695 -52939.3305 307.2236 -88005.0000 -52754.0197 309.5357 -12154.5281 -28.7882 456711.8885 11.4148 14.7554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800000 WRITING COORDINATES TO DCD FILE AT STEP 800000 WRITING COORDINATES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART VELOCITIES SMD 800100 -10.6531 -10.6879 1.83314 0 0 -309.608 PRESSURE: 800100 -10661.7 -1.25982 -152.479 -1.25982 -11020.6 -10.9236 -174.288 15.3145 -12480.6 GPRESSURE: 800100 1439.94 -176.82 -29.5099 -131.71 1118.71 129.984 -167.749 263.533 -563.371 PRESSAVG: 800100 675.337 -41.8666 49.843 -41.8666 510.248 11.0471 34.9057 36.3918 -1215.42 GPRESSAVG: 800100 676.23 -32.4148 60.2929 -44.0073 513.204 12.5127 32.1774 49.345 -1225.14 ENERGY: 800100 6261.9549 12273.5552 5011.4483 252.0346 -113384.9034 1480.4988 5.4562 0.0000 35268.2069 -52831.7487 308.9981 -88099.9556 -52641.5324 309.1526 -11387.6601 665.0919 456297.1360 -9.9452 -11.9004 SMD 800200 -10.6717 -10.6986 1.93199 0 0 -316.546 PRESSURE: 800200 -11940.9 231.663 116.226 231.663 -12157.6 -219.017 97.3495 -199.651 -12739.7 GPRESSURE: 800200 307.913 -5.90779 115.281 58.9037 366.028 -73.1452 15.7027 -106.566 -851.737 PRESSAVG: 800200 632.17 46.6488 22.592 46.6488 433.921 24.7056 1.29139 48.5466 -1108.13 GPRESSAVG: 800200 623.169 50.2095 25.2289 38.8117 438.48 32.356 -4.3972 37.0831 -1106.71 ENERGY: 800200 6457.2268 12369.4546 5027.8513 250.6712 -113324.7957 1315.3523 3.5475 0.0000 35041.9891 -52858.7028 307.0161 -87900.6919 -52677.2083 309.2684 -12279.3864 -59.2654 456787.7159 -14.0141 -15.0202 LDB: ============= START OF LOAD BALANCING ============== 18643.5 LDB: ============== END OF LOAD BALANCING =============== 18643.5 SMD 800300 -10.3922 -10.841 1.28908 0 0 -271.947 PRESSURE: 800300 -11606.9 -131.672 -292.419 -131.672 -12219.6 -213.866 -296.741 -204.959 -13757.9 GPRESSURE: 800300 578.762 44.3082 -228.828 -10.6513 106.854 -93.9165 -241.812 -47.3967 -1499.68 PRESSAVG: 800300 604.662 2.90536 14.0174 2.90536 434.776 -27.2618 4.30111 -10.9667 -1064.16 GPRESSAVG: 800300 603.09 -2.19121 12.6025 10.9488 432.178 -33.9364 11.4108 -12.743 -1056.14 ENERGY: 800300 6453.3697 12316.5894 5045.1309 268.1742 -113073.0021 976.9081 2.0965 0.0000 35211.1117 -52799.6217 308.4979 -88010.7334 -52615.9033 309.0864 -12528.1544 -271.3534 456298.5984 -8.2398 -6.9579 LDB: ============= START OF LOAD BALANCING ============== 18645.8 LDB: TIME 18645.8 LOAD: AVG 1.53513 MAX 1.58471 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25193 LDB: TIME 18645.8 LOAD: AVG 1.53513 MAX 1.58471 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25193 LDB: ============== END OF LOAD BALANCING =============== 18645.8 SMD 800400 -10.3001 -10.6347 1.64281 0 0 -296.593 PRESSURE: 800400 -11233.7 -218.407 -59.3277 -218.407 -11575.1 -6.76821 -60.4095 2.48089 -13045.7 GPRESSURE: 800400 824.863 84.7185 -75.4368 -143.621 607.072 -79.34 -25.9201 -70.0827 -1069.4 PRESSAVG: 800400 605.837 6.67831 6.26953 6.67831 565.89 -50.9123 3.35129 -40.2086 -1116.12 GPRESSAVG: 800400 606.989 3.80257 15.6742 10.9801 561.688 -54.47 -4.60653 -35.9095 -1121.41 ENERGY: 800400 6362.9997 12212.3641 5130.5413 240.1604 -113237.9269 1222.7221 1.7723 0.0000 35302.9398 -52764.4273 309.3024 -88067.3671 -52576.8026 309.5151 -11951.4811 120.8460 456839.4267 18.5347 15.7545 SMD 800500 -10.3415 -10.7239 1.26201 0 0 -270.205 PRESSURE: 800500 -11753.7 236.231 -308.841 236.231 -11936.9 66.2335 -317.357 79.2713 -13754.9 GPRESSURE: 800500 302.124 329.865 -74.962 14.5648 451.275 35.1882 -13.6707 -26.9584 -1537.94 PRESSAVG: 800500 583.1 31.7678 -46.449 31.7678 659.718 12.8921 -52.7772 23.9116 -1264.13 GPRESSAVG: 800500 581.116 41.3615 -56.4398 25.9393 664.895 8.64646 -42.8908 18.3898 -1265.39 ENERGY: 800500 6406.3427 12263.2562 5094.0201 245.9586 -113622.7983 1363.1692 2.5795 0.0000 35487.8319 -52759.6400 310.9223 -88247.4719 -52577.9955 309.6122 -12481.8390 -261.5151 455868.6517 -7.1051 -6.4593 SMD 800600 -10.4164 -10.7909 1.75575 0 0 -304.579 PRESSURE: 800600 -11129.1 -252.624 487.342 -252.624 -10897.3 -77.6423 474.567 -57.8021 -12964.5 GPRESSURE: 800600 781.02 -64.7778 288.069 -135.098 1241.2 -319.407 66.5441 30.8809 -1061.46 PRESSAVG: 800600 720.379 59.0708 -36.7084 59.0708 513.004 -137.516 -48.6936 -121.141 -1229.13 GPRESSAVG: 800600 724.419 64.1473 -40.7217 48.9891 515.24 -137.298 -47.4596 -118.679 -1231.21 ENERGY: 800600 6283.8044 12294.4181 5094.7710 245.8612 -113295.7194 1112.7481 2.7632 0.0000 35467.3488 -52794.0048 310.7429 -88261.3535 -52610.5708 310.5467 -11663.6361 320.2539 455934.9609 1.4189 2.8149 SMD 800700 -10.447 -10.8375 1.32433 0 0 -274.674 PRESSURE: 800700 -11403.3 -366.889 138.51 -366.889 -12627.3 211.697 132.39 234.645 -13755.8 GPRESSURE: 800700 474.216 13.7034 76.3627 7.83225 -114.542 2.64106 -70.2386 139.814 -1476.51 PRESSAVG: 800700 721.08 -82.4268 79.7842 -82.4268 563.046 36.5857 71.5961 57.1256 -1318.23 GPRESSAVG: 800700 728.705 -90.3203 81.2643 -69.9978 559.825 36.1516 70.2558 64.0276 -1312.49 ENERGY: 800700 6396.1410 12370.5218 5089.3285 237.7879 -113364.7978 1046.6378 1.9949 0.0000 35463.1173 -52759.2687 310.7058 -88222.3860 -52574.7410 310.3051 -12595.4484 -372.2796 455484.8563 -11.3682 -7.9880 SMD 800800 -10.5352 -10.7021 1.57983 0 0 -292.495 PRESSURE: 800800 -12006.9 -318.406 22.6904 -318.406 -12197.9 -194.975 4.22049 -170.21 -13951.9 GPRESSURE: 800800 255.828 24.2163 -129.855 39.7487 246.957 -137.428 118.055 58.2855 -1722.67 PRESSAVG: 800800 680.478 -61.6141 -15.2587 -61.6141 575.857 -107.018 -27.5568 -85.8743 -1243.51 GPRESSAVG: 800800 683.318 -59.6028 -19.6008 -63.122 578.67 -107.07 -19.9665 -85.4703 -1239.94 ENERGY: 800800 6402.8811 12411.5921 5089.1350 247.4377 -113056.6818 814.9151 3.1091 0.0000 35277.3882 -52810.2233 309.0785 -88087.6115 -52625.5515 310.2419 -12718.9280 -406.6264 455842.9065 4.2763 7.3488 SMD 800900 -10.5848 -10.7294 1.74898 0 0 -304.317 PRESSURE: 800900 -11599.9 -483.014 173.556 -483.014 -12177.5 -238.187 146.961 -211.984 -13187.4 GPRESSURE: 800900 719.601 -126.885 144.517 -303.532 301.607 -214.334 51.5536 10.8463 -1035.25 PRESSAVG: 800900 640.865 -14.6205 75.2036 -14.6205 563.194 -134.363 49.5616 -106.869 -1196.06 GPRESSAVG: 800900 634.476 -20.6143 67.6096 -20.4492 558.371 -130.976 44.6198 -107.35 -1198.41 ENERGY: 800900 6402.0771 12361.2322 5065.1661 264.2979 -113472.6397 1072.7773 3.9424 0.0000 35428.4304 -52874.7163 310.4019 -88303.1467 -52686.6796 309.2654 -12321.5893 -4.6807 454580.3822 2.6654 -1.8555 SMD 801000 -10.7263 -10.759 1.74072 0 0 -303.812 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 801000 -11360.6 -328.536 -211.912 -328.536 -12157.4 45.085 -238.067 69.8891 -13228.6 GPRESSURE: 801000 932.367 -59.5145 -84.3125 -168.925 543.356 -224.399 -21.5823 7.72659 -905.599 PRESSAVG: 801000 699.037 -140.843 59.6999 -140.843 444.653 -120.826 31.8723 -95.998 -1168.53 GPRESSAVG: 801000 691.59 -144.14 67.7102 -142.273 450.664 -119.34 18.775 -103.578 -1170.61 TIMING: 801000 CPU: 18617.7, 0.0233039/step Wall: 18617.7, 0.0233039/step, 33.6547 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 801000 6346.4989 12272.8581 5095.0153 242.5626 -113430.5855 1235.8745 3.8595 0.0000 35243.6496 -52990.2672 308.7829 -88233.9167 -52807.3580 310.0760 -12248.8608 190.0416 454299.3130 -8.2807 -9.4516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 801000 WRITING COORDINATES TO DCD FILE AT STEP 801000 WRITING COORDINATES TO RESTART FILE AT STEP 801000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 801000 FINISHED WRITING RESTART VELOCITIES SMD 801100 -10.7681 -10.6456 1.84218 0 0 -310.931 PRESSURE: 801100 -10769.2 -115.498 80.3023 -115.498 -11209.7 -143.824 48.9609 -108.722 -13567.1 GPRESSURE: 801100 1263.39 -113.446 251.299 0.493402 1123.82 -77.108 154.92 -79.6371 -1211.1 PRESSAVG: 801100 642.696 -134.707 -34.9828 -134.707 434.094 -74.1002 -58.0825 -48.6303 -1184.47 GPRESSAVG: 801100 636.233 -137.28 -28.5509 -134.786 441.665 -78.4575 -60.2494 -39.3119 -1183.71 ENERGY: 801100 6373.7891 12292.0325 5047.9093 260.5120 -113780.3401 1356.2006 6.9941 0.0000 35515.1658 -52927.7367 311.1618 -88442.9025 -52734.6367 309.8869 -11848.6729 392.0373 453765.2603 -35.8936 -35.2691 SMD 801200 -10.2897 -10.7759 1.67257 0 0 -299.216 PRESSURE: 801200 -11660 -100.895 -38.0681 -100.895 -12121.6 30.2156 -72.5804 69.7054 -12899.9 GPRESSURE: 801200 554.793 -126.267 156.793 -54.5639 322.425 141.067 -34.6294 -57.5091 -987.863 PRESSAVG: 801200 640.872 -64.9654 41.0918 -64.9654 599.589 1.36386 2.03732 39.0603 -1196.89 GPRESSAVG: 801200 651.291 -64.4994 42.9502 -49.393 593.145 13.0562 10.014 30.7412 -1194.45 ENERGY: 801200 6330.3505 12358.3758 5127.1574 258.5792 -113213.5138 997.5144 7.3206 0.0000 35237.8108 -52896.4051 308.7318 -88134.2159 -52704.4025 310.4672 -12227.1668 -36.8816 455226.9181 14.5251 16.6614 SMD 801300 -10.2986 -10.4166 1.52938 0 0 -289.337 PRESSURE: 801300 -11794.2 10.5772 234.412 10.5772 -11727.2 312.671 207.79 340.622 -12981.3 GPRESSURE: 801300 579.319 -70.7095 153.289 -99.9048 570.07 58.4369 277.773 71.8246 -700.82 PRESSAVG: 801300 605.293 -19.2861 182.635 -19.2861 521.833 33.0846 153.496 65.7581 -1063.38 GPRESSAVG: 801300 613.287 -17.6888 173.157 -39.1447 519.515 30.0873 148.092 72.1253 -1074.71 ENERGY: 801300 6368.2241 12336.3797 5093.8331 268.0813 -113261.6305 1085.3147 4.9519 0.0000 35098.9968 -53005.8489 307.5156 -88104.8457 -52811.5421 309.0307 -12167.5776 149.5231 455084.0011 21.2486 19.3630 SMD 801400 -10.4047 -10.2465 1.29545 0 0 -273.153 PRESSURE: 801400 -10908.1 -192.47 -137.972 -192.47 -10851.6 6.69608 -165.23 28.433 -12895.2 GPRESSURE: 801400 1126.33 -86.6956 -67.5304 -88.7361 1183.9 -100.44 94.3225 23.8901 -692.681 PRESSAVG: 801400 689.969 28.2144 88.5878 28.2144 530.097 -71.8141 63.882 -43.8982 -1171.81 GPRESSAVG: 801400 679.948 27.0492 86.6549 37.4599 520.872 -71.457 63.8507 -47.1429 -1167.5 ENERGY: 801400 6321.1229 12271.9443 5058.9601 247.0346 -113625.7070 1459.6713 4.6592 0.0000 35228.2718 -53034.0427 308.6482 -88262.3146 -52842.0198 308.1636 -11551.6290 539.1830 455338.2974 16.0844 11.1066 SMD 801500 -10.4765 -10.6914 0.939219 0 0 -248.472 PRESSURE: 801500 -11562.8 -81.303 371.126 -81.303 -11804.5 -40.8981 346.544 -14.7294 -12857.4 GPRESSURE: 801500 450.978 -134.949 235.118 -98.0695 321.606 -40.9805 211.874 131.202 -1062.48 PRESSAVG: 801500 686.212 -60.1962 57.9037 -60.1962 531.879 -13.9466 32.887 11.0792 -1182.9 GPRESSAVG: 801500 689.954 -49.2219 53.1549 -65.2792 527.518 -13.3831 40.2855 21.7895 -1176.56 ENERGY: 801500 6345.6875 12321.3196 5115.8912 241.0209 -113575.2164 1342.6429 2.9224 0.0000 35215.7997 -52989.9323 308.5389 -88205.7320 -52799.2042 308.3669 -12074.8972 -96.6308 455860.6974 11.7295 13.6370 SMD 801600 -10.4844 -10.3948 1.89535 0 0 -314.973 PRESSURE: 801600 -11323.8 2.99908 76.8562 2.99908 -11894.7 60.1519 53.7565 82.3295 -12912.4 GPRESSURE: 801600 656.022 117.586 2.55635 -82.8175 495.912 214.366 -104.108 107.087 -980.828 PRESSAVG: 801600 668.93 5.03713 74.0665 5.03713 480.581 -94.0072 49.3702 -68.2946 -1156.79 GPRESSAVG: 801600 664.83 0.180357 84.2262 13.9035 488.582 -90.7005 49.9308 -74.5569 -1155.14 ENERGY: 801600 6366.0984 12313.7417 5032.8990 245.5371 -113521.1511 1337.2934 2.4368 0.0000 35159.9535 -53063.1913 308.0496 -88223.1448 -52879.9642 308.7499 -12043.6309 57.0354 455877.6636 -2.4246 -0.5776 SMD 801700 -11.0522 -10.5286 1.51081 0 0 -288.325 PRESSURE: 801700 -11369.6 -3.83174 -267.773 -3.83174 -12155.7 -186.434 -296.328 -164.742 -13204.2 GPRESSURE: 801700 619.598 -15.3543 -308.905 -227.412 511.105 -100.579 -341.248 -69.8498 -1112 PRESSAVG: 801700 658.062 91.2811 122.831 91.2811 416.383 60.9731 100.575 79.9357 -1122.27 GPRESSAVG: 801700 657.115 86.625 113.817 85.2169 416.163 66.335 100.792 72.2784 -1116.68 ENERGY: 801700 6423.1794 12318.7620 5061.0981 246.4539 -113603.0514 1366.5157 3.5131 0.0000 35074.2776 -53109.2514 307.2990 -88183.5291 -52934.2877 309.0068 -12243.1809 6.2343 456898.2367 -15.9413 -14.4686 SMD 801800 -10.2474 -10.6527 1.61075 0 0 -295.338 PRESSURE: 801800 -11330.9 -76.9489 -236.509 -76.9489 -11932.6 -254.563 -262.524 -239.863 -13020.6 GPRESSURE: 801800 707.137 -124.047 28.6295 -126.178 541.284 -8.90609 19.4183 13.969 -728.351 PRESSAVG: 801800 588.899 -3.72448 46.525 -3.72448 489.399 -32.1895 18.6994 -10.7169 -1049.55 GPRESSAVG: 801800 584.573 -9.91236 56.2654 -1.96748 498.468 -39.8398 21.2853 -1.6422 -1056.35 ENERGY: 801800 6372.8536 12345.1615 5108.4191 241.9896 -113635.7494 1301.3936 3.2956 0.0000 35121.9665 -53140.6699 307.7168 -88262.6364 -52950.8767 309.0739 -12094.6808 173.3570 456468.8404 9.5832 8.8956 SMD 801900 -10.2094 -10.4224 1.89497 0 0 -315.155 PRESSURE: 801900 -11431.7 -140.827 101.782 -140.827 -12165.9 -165.981 74.7259 -149.281 -13370.3 GPRESSURE: 801900 423.443 -3.66524 -23.8016 -18.6785 114.596 -90.6976 170.375 -155.363 -1291.7 PRESSAVG: 801900 657.144 -55.2917 32.3373 -55.2917 505.211 -78.5943 8.74725 -63.6076 -1121.66 GPRESSAVG: 801900 655.191 -36.3202 24.5952 -60.8557 496.267 -89.1472 -2.86775 -60.7295 -1120.46 ENERGY: 801900 6353.2758 12354.3362 5062.6501 229.8478 -113491.6922 1148.7281 3.6702 0.0000 35194.5875 -53144.5964 308.3531 -88339.1839 -52956.8442 309.0003 -12322.6003 -251.2208 456881.6149 13.5662 10.3336 SMD 802000 -10.4149 -10.2757 1.69714 0 0 -301.479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 802000 -11187.3 -256.981 321.881 -256.981 -11256.4 75.9809 305.139 96.3273 -12971.7 GPRESSURE: 802000 749.995 -26.4455 158.943 22.5103 1058.03 -37.9302 308.953 -151.408 -881.833 PRESSAVG: 802000 646.885 -66.4428 153.202 -66.4428 470.699 27.394 132.449 43.0883 -1096.95 GPRESSAVG: 802000 655.14 -64.8945 153.834 -55.1753 471.625 33.7692 142.985 38.5558 -1103.81 TIMING: 802000 CPU: 18640.8, 0.0231041/step Wall: 18640.8, 0.0231041/step, 33.3597 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 802000 6373.1930 12251.9792 5083.8506 248.8894 -113363.2078 1267.6973 3.2164 0.0000 35008.9087 -53125.4731 306.7263 -88134.3818 -52938.8799 307.7220 -11805.1360 308.7302 456209.6693 6.8781 7.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 802000 WRITING COORDINATES TO DCD FILE AT STEP 802000 WRITING COORDINATES TO RESTART FILE AT STEP 802000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 802000 FINISHED WRITING RESTART VELOCITIES SMD 802100 -10.4371 -10.4449 1.70981 0 0 -302.429 PRESSURE: 802100 -11626.9 -335.266 205.238 -335.266 -11921.2 -160.605 172.992 -143.216 -13643.3 GPRESSURE: 802100 356.274 91.6346 149.738 28.2047 284.098 -230.236 213.141 -175.619 -1452.25 PRESSAVG: 802100 623.727 -40.3108 123.934 -40.3108 529.437 -36.1183 98.1336 -18.6664 -1194.6 GPRESSAVG: 802100 634.841 -51.0209 133.756 -46.4245 525.452 -31.2219 95.4403 -29.1158 -1194.97 ENERGY: 802100 6400.3652 12153.5831 5117.1292 249.3861 -113446.4924 1103.2084 4.4584 0.0000 35248.2645 -53170.0975 308.8234 -88418.3620 -52985.1014 308.1707 -12397.1349 -270.6248 456061.8055 -13.8123 -11.5595 SMD 802200 -10.3372 -10.748 1.29247 0 0 -273.502 PRESSURE: 802200 -12019.1 -310.86 140.072 -310.86 -11564.7 -176.704 115.001 -161.778 -13711.5 GPRESSURE: 802200 156.693 -135.006 153.071 -34.811 410.979 -310.558 45.9337 -49.928 -1451.57 PRESSAVG: 802200 610.014 -48.2587 151.84 -48.2587 562.402 112.262 121.852 129.893 -1210.88 GPRESSAVG: 802200 595.013 -56.7658 149.284 -53.1271 569.352 103.197 129.304 144.088 -1206.16 ENERGY: 802200 6370.2662 12205.8649 5110.6824 244.1286 -113347.3438 1162.3772 3.1743 0.0000 35093.5288 -53157.3215 307.4677 -88250.8502 -52966.2897 308.5815 -12431.7940 -294.6337 455915.7842 -12.8224 -13.9307 SMD 802300 -10.4972 -10.8123 1.59224 0 0 -294.399 PRESSURE: 802300 -11760.8 -82.7537 140.703 -82.7537 -11391.5 -22.6826 120.128 -3.48381 -13142.3 GPRESSURE: 802300 746.871 60.1824 194.34 37.7692 762.796 111.564 386.033 80.0622 -973.272 PRESSAVG: 802300 583.017 1.43102 127.603 1.43102 623.036 55.3596 107.271 70.8254 -1219.32 GPRESSAVG: 802300 588.406 6.98885 126.346 5.19091 619.779 67.2975 90.4087 59.6634 -1208.62 ENERGY: 802300 6419.2289 12210.8577 5071.7386 246.0938 -113443.5257 1248.0584 2.1890 0.0000 35057.0276 -53188.3318 307.1479 -88245.3594 -53001.7641 307.6501 -12098.1986 178.7982 455809.0528 -4.4238 -0.1431 SMD 802400 -10.4419 -10.6477 1.78088 0 0 -307.575 PRESSURE: 802400 -11645.5 140.86 224.237 140.86 -11768.6 208.301 202.406 222.336 -12616.5 GPRESSURE: 802400 821.583 -27.3101 243.397 231.324 491.442 196.933 289.215 206.104 -838.6 PRESSAVG: 802400 643.052 17.0878 154.169 17.0878 549.206 93.9896 130.525 112.912 -1240.73 GPRESSAVG: 802400 648.776 9.95792 153.715 19.6724 546.451 88.6206 131.911 122.01 -1242.54 ENERGY: 802400 6276.1803 12354.3282 5062.5613 245.2937 -113236.4115 1111.5687 2.6714 0.0000 35001.6414 -53182.1665 306.6626 -88183.8079 -53005.3600 307.8065 -12010.2321 158.1414 457283.4037 -16.1580 -15.7723 SMD 802500 -10.2491 -10.764 1.38724 0 0 -280.295 PRESSURE: 802500 -11351.7 29.2758 303.668 29.2758 -11349.1 -64.2593 278.693 -61.0019 -13184.2 GPRESSURE: 802500 1004.2 30.4844 168.997 135.29 949.864 -106.911 282.069 -68.6195 -961.871 PRESSAVG: 802500 481.457 31.2734 61.6224 31.2734 588.438 64.4135 37.1509 73.8558 -1074.09 GPRESSAVG: 802500 477.279 31.0145 56.6939 28.6844 590.386 70.8643 46.2025 64.2793 -1080.32 ENERGY: 802500 6226.7858 12153.9744 5084.0920 246.8619 -113439.4484 1298.2339 2.9672 0.0000 35180.0112 -53246.5220 308.2254 -88426.5332 -53058.6936 308.0872 -11961.6650 330.7301 454835.3767 -1.3989 -4.2196 SMD 802600 -10.5549 -10.3806 1.41678 0 0 -282.417 PRESSURE: 802600 -11725.2 21.6864 179.26 21.6864 -11547.1 106.284 164.966 116.195 -13175 GPRESSURE: 802600 732.599 100.109 88.7931 -44.9856 714.391 77.6232 149.056 61.8522 -881.364 PRESSAVG: 802600 480.085 18.9168 59.4003 18.9168 625.446 0.706874 40.2159 7.39998 -1142.7 GPRESSAVG: 802600 476.357 37.1865 63.7313 18.8564 626.097 -4.94942 34.0019 19.9026 -1141.86 ENERGY: 802600 6281.0327 12188.5389 5089.1530 249.0747 -113486.8519 1130.1947 2.1821 0.0000 35406.7583 -53139.9173 310.2120 -88546.6756 -52945.5906 308.4405 -12149.0898 188.5421 455569.3772 -12.3899 -13.1354 SMD 802700 -10.7627 -9.96879 0.983821 0 0 -252.405 PRESSURE: 802700 -12335.3 -308.11 113.292 -308.11 -12380.5 49.6541 87.6237 62.9991 -14017.7 GPRESSURE: 802700 450.949 -287.306 18.5355 -201.634 145.04 186.485 44.9001 237.731 -1665.46 PRESSAVG: 802700 512.455 38.4512 104.359 38.4512 658.858 -47.209 83.7304 -35.7054 -1079.43 GPRESSAVG: 802700 516.525 36.142 102.682 43.013 654.048 -50.5284 79.3049 -37.0252 -1082.94 ENERGY: 802700 6353.1872 12209.3927 5089.2535 272.8384 -113406.1987 1246.0562 4.1845 0.0000 35120.8977 -53110.3884 307.7075 -88231.2861 -52932.2864 309.1735 -12911.1538 -356.4896 454591.5456 30.6283 29.2119 SMD 802800 -10.2023 -9.91517 1.25825 0 0 -271.541 PRESSURE: 802800 -12107.1 217.511 -43.1776 217.511 -11463.4 -40.8217 -55.845 -41.8057 -12897.8 GPRESSURE: 802800 426.299 98.0258 -151.479 72.8704 627.717 -80.2809 -21.895 -73.6689 -1070.4 PRESSAVG: 802800 554.635 39.3541 86.5266 39.3541 581.49 43.5197 64.9147 48.4055 -1147.69 GPRESSAVG: 802800 549.921 39.5167 85.3474 40.7211 570.72 50.1443 81.1586 51.4302 -1148.79 ENERGY: 802800 6350.8614 12350.3986 5122.2577 248.1145 -113507.1232 1162.3330 3.1390 0.0000 35207.0750 -53062.9440 308.4625 -88270.0190 -52874.1607 308.9257 -12156.1040 -5.4597 455373.9013 -3.8536 -9.3813 SMD 802900 -10.0807 -10.4763 1.8385 0 0 -311.926 PRESSURE: 802900 -11685.9 343.671 107.943 343.671 -11230.5 -36.839 89.5603 -33.6174 -12843.1 GPRESSURE: 802900 663.661 256.414 30.7907 161.434 765.13 63.67 10.8956 -77.4987 -907.851 PRESSAVG: 802900 499.497 74.8325 32.214 74.8325 535.759 -48.7314 17.5196 -45.7426 -1023.05 GPRESSAVG: 802900 491.763 74.2642 41.4139 74.795 540.209 -48.2873 12.8264 -56.8169 -1027.11 ENERGY: 802900 6430.7482 12125.2445 5163.4587 260.8484 -113317.1114 1183.7314 1.6284 0.0000 35111.0829 -53040.3689 307.6215 -88151.4517 -52858.0981 308.6731 -11919.8173 173.6468 456580.1307 4.0685 1.6203 SMD 803000 -10.2532 -10.7357 1.76393 0 0 -306.814 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 803000 -11447.4 -51.7392 172.112 -51.7392 -11153.9 -206.441 146.955 -203.059 -13361.7 GPRESSURE: 803000 619.355 -39.5877 -10.2225 -21.9227 422.689 -180.372 -18.7994 -205.442 -1453.59 PRESSAVG: 803000 569.174 33.9748 176.031 33.9748 564.892 -38.5597 154.39 -36.9598 -1093.74 GPRESSAVG: 803000 576.329 32.5198 176.458 36.9709 571.005 -39.3953 163.559 -42.2692 -1094.93 TIMING: 803000 CPU: 18664, 0.0231936/step Wall: 18664, 0.0231936/step, 33.4826 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 803000 6371.9202 12318.5317 5102.1425 253.0275 -113381.2752 1148.3917 2.1135 0.0000 35165.2396 -53019.9086 308.0960 -88185.1482 -52834.7189 308.5355 -11987.6446 -137.1836 456563.9248 13.4415 17.4679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 803000 WRITING COORDINATES TO DCD FILE AT STEP 803000 WRITING COORDINATES TO RESTART FILE AT STEP 803000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 803000 FINISHED WRITING RESTART VELOCITIES SMD 803100 -10.2782 -10.4169 1.7436 0 0 -305.471 PRESSURE: 803100 -11315.1 224.035 130.192 224.035 -10902.8 211.478 120.215 198.523 -13118.1 GPRESSURE: 803100 938.909 79.0869 117.907 44.4197 936.11 157.943 124.738 25.4969 -991.999 PRESSAVG: 803100 527.871 -24.5529 110.736 -24.5529 517.666 -21.915 92.7384 -30.0408 -1120.14 GPRESSAVG: 803100 530.888 -22.414 108.283 -20.4417 527.58 -19.6715 94.6518 -28.2397 -1117.42 ENERGY: 803100 6341.7137 12277.1695 5121.3581 259.5234 -113781.4557 1511.4216 0.8085 0.0000 35175.6969 -53093.7638 308.1876 -88269.4607 -52903.4394 309.0211 -11778.6663 294.3399 456648.0842 -24.8688 -19.6493 SMD 803200 -10.8898 -10.7587 1.67395 0 0 -300.702 PRESSURE: 803200 -11884.4 385.249 187.052 385.249 -11731.8 80.5094 162.796 77.9686 -13845.2 GPRESSURE: 803200 -6.40382 178.021 69.5193 315.77 170.179 -44.821 292.461 -77.2749 -1742.05 PRESSAVG: 803200 478.965 53.1528 31.8641 53.1528 566.259 44.968 13.9112 39.8307 -1060.26 GPRESSAVG: 803200 481.495 49.712 30.8447 53.6261 563.699 33.6007 2.36097 60.9121 -1052.47 ENERGY: 803200 6411.2772 12338.5028 5094.4028 242.7792 -112939.8434 865.0079 1.6811 0.0000 34864.2397 -53121.9526 305.4588 -87986.1923 -52940.4554 308.3212 -12487.1284 -526.0924 457107.5102 -5.0106 -2.4261 SMD 803300 -10.4341 -10.5251 1.63924 0 0 -298.36 PRESSURE: 803300 -11738.1 117.181 -12.9872 117.181 -11361.8 4.01203 -47.047 18.9223 -12897.8 GPRESSURE: 803300 708.138 179.049 -29.7386 117.872 932.22 47.4129 -103.41 -38.8333 -633.592 PRESSAVG: 803300 501.216 107.985 58.3591 107.985 580.946 45.8387 30.0188 48.5106 -1105.2 GPRESSAVG: 803300 499.765 110.338 58.5279 92.1144 589.048 46.816 26.9777 25.8294 -1109.47 ENERGY: 803300 6315.7500 12348.6831 5126.5779 258.9977 -113727.2617 1386.9899 3.3330 0.0000 35207.1155 -53079.8146 308.4628 -88286.9302 -52896.2913 308.3867 -11999.2202 335.5885 455181.6067 -7.6791 -6.8865 SMD 803400 -10.388 -10.8895 1.40676 0 0 -282.276 PRESSURE: 803400 -11550.3 -99.9035 -156.136 -99.9035 -11726 -158.37 -181.55 -150.688 -13161.8 GPRESSURE: 803400 740.927 -91.8882 -128.662 19.3423 607.05 -118.597 -30.754 -290.118 -853.801 PRESSAVG: 803400 570.179 8.92389 193.767 8.92389 621.588 28.4242 161.946 40.0022 -1175.25 GPRESSAVG: 803400 569.123 15.5138 190.068 18.0163 609.655 39.0185 159.404 40.3539 -1169.75 ENERGY: 803400 6394.7030 12198.4757 5073.3248 249.5710 -113172.3895 1086.4509 2.2103 0.0000 35110.9591 -53056.6947 307.6204 -88167.6538 -52876.1101 308.9883 -12146.0394 164.7255 455430.7649 5.5045 3.0107 SMD 803500 -10.2574 -10.6537 1.38705 0 0 -280.976 PRESSURE: 803500 -12216.1 -469.189 90.7792 -469.189 -11948.8 -203.406 72.284 -197.638 -13532.5 GPRESSURE: 803500 81.4102 -216.411 -22.2106 -265.344 449.44 -16.387 -6.84405 -181.782 -1515.21 PRESSAVG: 803500 572.845 -49.8021 41.0224 -49.8021 470.901 -103.202 17.5321 -94.0654 -1029.97 GPRESSAVG: 803500 573.652 -46.0032 46.9507 -65.4023 472.611 -101.33 22.989 -83.5333 -1034.85 ENERGY: 803500 6341.9264 12277.5588 5136.5705 245.2771 -113015.4968 822.9103 2.0079 0.0000 35120.8444 -53068.4013 307.7070 -88189.2457 -52877.3291 308.4015 -12565.7933 -328.1211 456129.0399 4.5928 3.8030 SMD 803600 -10.463 -10.8337 1.26597 0 0 -272.633 PRESSURE: 803600 -12020.2 -235.891 157.405 -235.891 -11825.5 -120.247 149.41 -116.576 -13282.3 GPRESSURE: 803600 614.904 -118.324 131.95 -161.091 429.809 63.3088 134.611 -219.513 -938.098 PRESSAVG: 803600 591.59 -97.953 31.3297 -97.953 574.033 -61.7032 18.647 -56.2092 -1140.88 GPRESSAVG: 803600 592.275 -106.275 22.98 -81.3522 567.708 -63.3377 16.6123 -63.4374 -1141.8 ENERGY: 803600 6422.4726 12334.6777 5056.7834 232.8704 -113392.8986 1125.6757 0.3189 0.0000 35223.7916 -52996.3083 308.6090 -88220.0999 -52811.0800 308.5717 -12375.9970 35.5385 455708.7235 8.2489 6.0607 SMD 803700 -10.6366 -10.8636 1.33721 0 0 -277.653 PRESSURE: 803700 -12439.8 -178.78 469.109 -178.78 -11878 -20.1183 467.676 -22.1903 -13145.4 GPRESSURE: 803700 93.1163 -97.1985 424.957 -106.849 361.442 16.7663 445.976 -21.4301 -1146.89 PRESSAVG: 803700 413.416 -37.8149 44.2187 -37.8149 665.218 40.1939 36.2444 44.9767 -1083.2 GPRESSAVG: 803700 417.345 -36.9554 48.3816 -46.379 664.889 46.1427 35.7827 37.8889 -1094.51 ENERGY: 803700 6405.5853 12178.7406 5063.3693 263.8044 -113079.1738 1023.9362 0.1713 0.0000 35103.7526 -53039.8142 307.5572 -88143.5668 -52858.1921 309.2481 -12487.7038 -230.7777 456246.5754 -1.5215 -4.0931 SMD 803800 -10.2709 -10.516 1.64633 0 0 -299.2 PRESSURE: 803800 -11367 -229.216 66.3912 -229.216 -11247.9 -52.2763 57.69 -44.2366 -13441.3 GPRESSURE: 803800 508.776 -316.948 132.035 -151.194 743.421 -16.1241 18.007 -77.212 -1412.96 PRESSAVG: 803800 574.28 -29.6625 90.3347 -29.6625 650.726 -13.1258 85.8837 -8.96346 -1237.38 GPRESSAVG: 803800 569.068 -27.0052 91.5925 -27.805 651.358 -26.0588 93.4896 3.07574 -1225.29 ENERGY: 803800 6326.4206 12337.0844 5108.6257 259.0261 -113307.6407 1210.1494 0.4567 0.0000 35081.1972 -52984.6808 307.3596 -88065.8779 -52802.4580 308.5772 -12018.7021 -53.5870 455578.5802 -4.1257 -1.6202 SMD 803900 -9.8922 -10.6604 1.59423 0 0 -295.649 PRESSURE: 803900 -11604.5 -21.5528 93.3406 -21.5528 -11707.7 53.3253 84.5832 41.8555 -13174.9 GPRESSURE: 803900 336.823 11.2289 37.9414 -62.2892 453.935 53.1253 35.3893 142.667 -1147.62 PRESSAVG: 803900 440.541 -108.703 86.6855 -108.703 593.216 25.6337 71.5397 26.1401 -1062.68 GPRESSAVG: 803900 444.248 -113.6 88.9672 -95.0576 600.266 24.5539 64.4148 28.8521 -1059.68 ENERGY: 803900 6422.0601 12183.6102 5070.8328 258.6872 -113395.2902 1078.7106 1.6917 0.0000 35302.9174 -53076.7802 309.3022 -88379.6976 -52883.8558 308.7161 -12162.3442 -118.9532 455348.9524 -9.6424 -5.0558 SMD 804000 -10.404 -10.6389 1.597 0 0 -295.911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 804000 -11601 -353.236 -32.8901 -353.236 -11956.5 2.47386 -44.3461 -0.878677 -13095.4 GPRESSURE: 804000 618.861 -158.215 123.928 -64.4938 412.675 82.447 7.75355 139.014 -981.121 PRESSAVG: 804000 513.014 -76.4475 94.4363 -76.4475 587.488 67.4023 84.1345 62.4434 -1115.49 GPRESSAVG: 804000 513.028 -67.9178 90.4763 -89.6042 596.371 64.545 83.8375 58.2874 -1118.18 TIMING: 804000 CPU: 18687.1, 0.0231109/step Wall: 18687.1, 0.0231109/step, 33.3567 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 804000 6450.2689 12154.8054 5116.7039 239.2549 -113557.9117 1362.6950 0.8598 0.0000 35193.7450 -53039.5787 308.3457 -88233.3237 -52852.0960 308.5036 -12217.6411 16.8049 455048.6720 -4.9958 -2.9260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 804000 WRITING COORDINATES TO DCD FILE AT STEP 804000 WRITING COORDINATES TO RESTART FILE AT STEP 804000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 804000 FINISHED WRITING RESTART VELOCITIES SMD 804100 -10.2672 -10.6148 1.60123 0 0 -296.274 PRESSURE: 804100 -11974.6 -590.488 -14.3206 -590.488 -11574.5 -94.9111 -22.9681 -99.9975 -13085.2 GPRESSURE: 804100 524.675 -157.102 130.089 -151.889 684.285 -100.554 -116.465 77.1394 -946.461 PRESSAVG: 804100 612.874 -51.0201 185.353 -51.0201 485.782 74.0968 174.201 68.2674 -1073.39 GPRESSAVG: 804100 618.275 -56.9793 190.591 -43.4173 479.355 86.6804 166.806 56.2207 -1083.95 ENERGY: 804100 6435.8778 12216.5021 5069.0886 259.1038 -113411.1461 1179.2520 1.4124 0.0000 35239.5282 -53010.3812 308.7468 -88249.9094 -52826.9083 308.7677 -12211.4429 87.4996 455255.5471 8.4203 4.5610 SMD 804200 -9.8435 -10.4664 1.77737 0 0 -308.582 PRESSURE: 804200 -11156.2 -633.064 -43.4551 -633.064 -12346.9 2.92701 -45.7484 -10.7836 -13087.2 GPRESSURE: 804200 1178.89 -391.601 97.107 -326.21 206.203 61.7429 -38.1229 -118.325 -925.287 PRESSAVG: 804200 614.966 -112.811 124.329 -112.811 432.52 48.9903 120.364 39.1744 -1020.22 GPRESSAVG: 804200 605.137 -110.647 116.485 -120.051 428.052 39.323 127.637 53.3551 -1003.37 ENERGY: 804200 6432.7870 12192.0779 5057.6403 247.6571 -113696.2816 1372.9906 2.6818 0.0000 35314.3444 -53076.1025 309.4023 -88390.4470 -52889.9001 309.4919 -12196.7606 153.2691 455591.9266 9.0897 9.9402 LDB: ============= START OF LOAD BALANCING ============== 18736.2 LDB: ============== END OF LOAD BALANCING =============== 18736.2 SMD 804300 -10.1812 -10.682 1.93584 0 0 -319.662 PRESSURE: 804300 -10995.8 -576.748 51.5987 -576.748 -11940 -224.731 47.2498 -238.051 -13000.8 GPRESSURE: 804300 1238.8 -351.393 90.6967 -418.089 512.704 -114.22 -27.6528 -39.751 -848.097 PRESSAVG: 804300 691.557 -182.402 113.873 -182.402 379.113 -51.5162 111.935 -65.5992 -1133.87 GPRESSAVG: 804300 693.014 -189.208 119.51 -178.297 374.511 -45.1435 105.706 -63.4707 -1140.49 ENERGY: 804300 6363.4691 12193.4167 5066.8247 248.0834 -113703.3040 1370.1476 3.2721 0.0000 35406.9787 -53051.1117 310.2139 -88458.0905 -52858.7997 309.4021 -11978.8967 301.1368 455541.8615 -21.0671 -24.3224 LDB: ============= START OF LOAD BALANCING ============== 18738.5 LDB: TIME 18738.5 LOAD: AVG 1.53938 MAX 1.57677 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25629 LDB: TIME 18738.5 LOAD: AVG 1.53938 MAX 1.57677 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25629 LDB: ============== END OF LOAD BALANCING =============== 18738.5 SMD 804400 -10.516 -10.5158 2.06616 0 0 -328.786 PRESSURE: 804400 -11477.9 -93.9699 86.8266 -93.9699 -11554.1 -318.935 90.2192 -324.641 -12978.4 GPRESSURE: 804400 552.079 8.37189 38.5027 10.8463 455.977 -10.6507 77.5603 -61.8162 -1085.73 PRESSAVG: 804400 713.484 -166.095 117.641 -166.095 436.435 -13.5498 118.398 -23.8074 -1025.27 GPRESSAVG: 804400 710.062 -159.241 104.935 -167.302 438.402 -9.95942 123.542 -33.0542 -1028.81 ENERGY: 804400 6419.3495 12220.6123 5031.7952 257.2383 -113649.3512 1488.3642 2.3469 0.0000 35099.6171 -53130.0279 307.5210 -88229.6449 -52947.0406 308.8900 -12003.4855 -25.8900 455698.1678 41.5512 39.8842 SMD 804500 -10.3628 -10.6851 2.21766 0 0 -339.381 PRESSURE: 804500 -11571.7 151.922 253.863 151.922 -12059.3 -33.1711 256.772 -38.6983 -14006.5 GPRESSURE: 804500 289.012 241.615 372.059 16.7596 33.5015 115.383 300.887 168.607 -1777.21 PRESSAVG: 804500 697.744 -17.7195 141.851 -17.7195 396.227 12.9012 145.559 6.83721 -1064.37 GPRESSAVG: 804500 704.824 -22.0578 149.948 -16.3865 402.502 7.01975 142.336 12.3 -1057.27 ENERGY: 804500 6402.1472 12192.5224 5004.3782 215.8988 -113355.9683 1186.2815 2.0353 0.0000 35225.6894 -53127.0155 308.6256 -88352.7049 -52943.1060 308.3701 -12545.8272 -484.9002 456997.0752 9.8669 16.6847 SMD 804600 -10.0851 -10.6256 1.86732 0 0 -315.109 PRESSURE: 804600 -11813.5 -241.242 -351.12 -241.242 -11903.2 353.721 -350.929 344.472 -13833.6 GPRESSURE: 804600 406.255 -13.2852 -183.221 -289.568 461.938 301.171 -40.8296 278.764 -1352.58 PRESSAVG: 804600 609.715 -2.42557 0.757864 -2.42557 445.816 58.581 1.72495 51.8518 -1050.64 GPRESSAVG: 804600 612.897 -6.56104 1.95796 2.89873 444.562 57.7859 12.6515 48.0403 -1049.15 ENERGY: 804600 6479.2209 12248.7752 5081.1093 249.8452 -113584.6861 1413.5951 1.4314 0.0000 35054.9978 -53055.7113 307.1301 -88110.7091 -52875.0254 308.1598 -12516.8042 -161.4635 456443.9065 1.6311 2.7690 SMD 804700 -10.3472 -10.4094 1.83185 0 0 -312.714 PRESSURE: 804700 -11042.9 -336.999 500.37 -336.999 -11536 156.06 500.018 150.313 -12822.4 GPRESSURE: 804700 991.885 -92.3782 484.754 -124.947 1202.13 87.1581 441.963 81.7521 -766.94 PRESSAVG: 804700 559.034 -34.0077 100.84 -34.0077 481.446 44.353 99.7214 38.3324 -1159.53 GPRESSAVG: 804700 553.539 -32.3912 95.1666 -35.2337 485.821 47.8035 101.809 33.2734 -1164.58 ENERGY: 804700 6419.7046 12198.1050 5062.3969 237.8728 -113677.2727 1582.6912 1.9287 0.0000 35084.9826 -53089.5909 307.3928 -88174.5735 -52910.1486 308.7090 -11800.4258 475.6912 456278.2600 -39.6843 -41.7412 SMD 804800 -10.8993 -10.6743 1.46062 0 0 -286.991 PRESSURE: 804800 -11751.8 124.792 -56.8781 124.792 -11954.4 297.681 -50.3039 294.006 -13512.4 GPRESSURE: 804800 485.777 135.748 -15.3527 -55.8481 295.645 217.59 94.1853 154.964 -1413.86 PRESSAVG: 804800 667.972 -8.70864 33.2018 -8.70864 553.773 -24.5578 37.3247 -31.4742 -1144.93 GPRESSAVG: 804800 670.797 -13.0449 45.1732 -14.8907 554.404 -21.9728 31.3306 -21.3738 -1157.6 ENERGY: 804800 6434.6459 12272.9394 5101.9549 255.4089 -113456.4008 1382.4175 2.8998 0.0000 34878.8512 -53127.2832 305.5868 -88006.1344 -52951.8837 308.0770 -12406.1835 -210.8117 456433.8446 25.6037 22.5353 SMD 804900 -10.2696 -10.7908 1.56906 0 0 -294.595 PRESSURE: 804900 -11363.2 -139.515 -126.553 -139.515 -11360.7 40.7167 -123.926 38.4049 -12940.8 GPRESSURE: 804900 987.516 37.6664 -85.1181 -127.792 868.312 80.5264 143.549 150.228 -890.856 PRESSAVG: 804900 585.124 16.8325 58.9063 16.8325 514.346 -113.849 62.4956 -114.977 -1154.61 GPRESSAVG: 804900 582.309 25.9094 54.7445 18.1737 507.239 -110.251 63.4539 -115.859 -1143.89 ENERGY: 804900 6361.2431 12132.3992 5106.1709 259.3644 -113600.0393 1458.9302 1.6810 0.0000 35057.5685 -53222.6819 307.1526 -88280.2504 -53034.9585 307.7305 -11888.2603 321.6574 456235.5400 -18.3802 -18.1152 SMD 805000 -10.1863 -10.7594 1.58786 0 0 -295.971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 805000 -11211.9 203.912 -115.563 203.912 -11668.5 209.256 -120.679 217.129 -12655.7 GPRESSURE: 805000 970.969 39.8884 53.465 156.118 612.756 169.57 -138.474 28.4955 -626.326 PRESSAVG: 805000 680.004 26.4442 40.6627 26.4442 566.273 -48.7791 36.0834 -47.6025 -1193.92 GPRESSAVG: 805000 677.915 29.887 37.6906 28.7634 568.306 -45.8197 36.5867 -39.8002 -1198.13 TIMING: 805000 CPU: 18710.2, 0.0230874/step Wall: 18710.2, 0.0230874/step, 33.3163 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 805000 6374.2530 12199.6006 4997.4791 244.8767 -114064.6064 1680.1266 2.6694 0.0000 35329.2105 -53236.3903 309.5326 -88565.6009 -53052.2631 308.7204 -11845.3747 319.1330 454358.5987 17.4535 16.0316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 805000 WRITING COORDINATES TO DCD FILE AT STEP 805000 WRITING COORDINATES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART VELOCITIES SMD 805100 -10.4065 -10.9352 1.32043 0 0 -277.46 PRESSURE: 805100 -11586.5 131.296 45.7418 131.296 -11118 172.69 39.8626 177.648 -13948.5 GPRESSURE: 805100 467.779 -130.464 -65.1059 -33.0772 862.336 18.7716 106.993 132.1 -1683 PRESSAVG: 805100 689.21 7.97203 10.3097 7.97203 558.393 1.69773 1.63921 9.17447 -1303.78 GPRESSAVG: 805100 688.706 10.1212 7.10623 -11.3435 551.797 -6.71642 -2.81206 8.59966 -1298.23 ENERGY: 805100 6321.3878 12160.1250 5048.9902 250.8226 -113366.5799 1109.5084 2.3559 0.0000 35186.1561 -53287.2339 308.2792 -88473.3900 -53096.7917 307.8570 -12217.6827 -117.6272 456283.4768 -18.7271 -19.2432 SMD 805200 -10.5555 -10.7603 0.985716 0 0 -254.273 PRESSURE: 805200 -12048.7 223.365 -349.015 223.365 -11413.5 330.286 -358.01 334.123 -13418.5 GPRESSURE: 805200 389.949 221.857 -168.035 171.005 659.575 273.69 -252.803 82.4667 -1185.95 PRESSAVG: 805200 534.609 96.8471 15.1623 96.8471 635.428 14.3647 4.02165 20.8611 -1154.7 GPRESSAVG: 805200 541.185 88.7477 19.4592 114.692 639.438 14.2573 7.11649 10.5559 -1145.93 ENERGY: 805200 6414.1291 12272.4767 5016.8309 244.6412 -113499.1029 1303.8223 1.7269 0.0000 34966.6564 -53278.8193 306.3561 -88245.4758 -53092.8597 307.6752 -12293.5611 -45.4740 456335.9835 5.1111 11.5644 SMD 805300 -10.5445 -10.7831 0.956552 0 0 -252.317 PRESSURE: 805300 -11659.9 41.3486 -355.48 41.3486 -12036.5 -37.156 -365.574 -26.363 -13471.4 GPRESSURE: 805300 702.953 4.78418 -154.897 -229.674 224.507 -55.0169 -221.9 -128.354 -1232.08 PRESSAVG: 805300 644.265 34.3561 -20.491 34.3561 508.96 -12.1087 -31.0244 -3.81488 -1180.34 GPRESSAVG: 805300 645.426 25.0686 -25.2639 39.893 513.846 -7.10528 -39.5905 1.85706 -1190.98 ENERGY: 805300 6304.0059 12169.2828 5056.6261 234.3136 -113541.1004 1249.8121 2.2800 0.0000 35250.0630 -53274.7168 308.8391 -88524.7798 -53083.3663 307.9048 -12389.2418 -101.5396 456544.0007 -9.0394 -10.5707 SMD 805400 -10.3112 -10.7669 1.32597 0 0 -278.053 PRESSURE: 805400 -11606.4 132.787 -32.6409 132.787 -11837.3 161.656 -47.153 160.272 -12777.2 GPRESSURE: 805400 1021.48 -34.1172 -117.615 -168.471 801.192 152.825 -42.735 150.036 -611.679 PRESSAVG: 805400 627.215 1.72756 -24.0913 1.72756 511.259 -2.79013 -38.6715 4.14079 -1069.41 GPRESSAVG: 805400 621.637 11.4975 -21.4598 2.568 511.741 -9.34732 -23.96 8.67691 -1063.86 ENERGY: 805400 6405.7374 12249.1468 4977.3115 233.6096 -113781.5131 1548.2335 3.2304 0.0000 35094.8021 -53269.4417 307.4788 -88364.2438 -53085.1751 308.5369 -12073.6798 403.6632 454343.3834 23.0212 23.1739 SMD 805500 -10.2388 -10.6452 1.52358 0 0 -291.852 PRESSURE: 805500 -11818 86.1924 -247.299 86.1924 -12052.1 122.325 -250.135 116.111 -13323 GPRESSURE: 805500 763.823 67.9551 -236.371 -198.203 505.397 197.885 -222.837 153.479 -1183.56 PRESSAVG: 805500 572.449 16.9925 -13.318 16.9925 504.098 104.728 -21.6287 101.213 -1054.64 GPRESSAVG: 805500 568.481 26.3988 -9.32283 12.1402 506.344 103.74 -30.3481 90.8229 -1060.84 ENERGY: 805500 6362.3087 12194.8568 5089.3366 289.0937 -113530.0204 1355.3894 1.7219 0.0000 34955.7290 -53281.5843 306.2604 -88237.3133 -53098.8575 307.9093 -12397.7174 28.5517 455181.6902 7.3030 4.6620 SMD 805600 -10.1028 -10.4469 1.6304 0 0 -299.343 PRESSURE: 805600 -12073.2 223.05 -240.534 223.05 -11844.6 -3.48434 -259.044 -3.83308 -13361.1 GPRESSURE: 805600 218.646 127.676 -38.7807 218.314 366.07 -109.481 -191.426 -20.8608 -1376.64 PRESSAVG: 805600 534.624 4.56841 1.98184 4.56841 540.397 -58.2632 -10.4209 -61.8332 -1047.59 GPRESSAVG: 805600 535.324 -11.8552 3.6373 7.27521 525.725 -50.6838 -11.0375 -55.7282 -1050.93 ENERGY: 805600 6420.0791 12234.7481 5075.1224 248.0654 -113569.6725 1245.8449 2.2731 0.0000 35126.4674 -53217.0721 307.7563 -88343.5395 -53035.7290 308.0736 -12426.2875 -263.9763 456087.7555 9.1452 3.3735 SMD 805700 -10.5085 -10.3034 1.55346 0 0 -294.067 PRESSURE: 805700 -11562.7 -214.515 -184.122 -214.515 -11209 235.224 -199.367 232.591 -13047.2 GPRESSURE: 805700 582.094 -131.761 160.438 13.9303 926.818 8.28293 34.6872 127.938 -1104.84 PRESSAVG: 805700 454.052 54.8869 41.4508 54.8869 605.468 89.718 22.5668 90.9192 -1048.12 GPRESSAVG: 805700 451.568 66.8248 49.8072 55.7838 609.339 87.7 25.5204 79.2352 -1040.9 ENERGY: 805700 6391.8886 12265.0043 5086.4009 256.8973 -113611.2437 1320.7216 2.5924 0.0000 35013.7403 -53273.9982 306.7686 -88287.7385 -53090.0248 308.3149 -11939.6257 134.6917 455252.0291 3.7984 6.6702 SMD 805800 -10.2326 -10.6182 1.31786 0 0 -277.767 PRESSURE: 805800 -11194.4 -173.23 -345.15 -173.23 -11538.8 -105.725 -354.525 -100.745 -13292.8 GPRESSURE: 805800 509.332 -200.95 -158.248 -195.116 668.494 -160.019 -36.9923 -185.215 -1275.13 PRESSAVG: 805800 536.96 -20.0982 -71.6082 -20.0982 579.555 62.1309 -84.848 61.7006 -1096.93 GPRESSAVG: 805800 543.627 -27.5707 -87.6712 -23.9098 581.536 62.2876 -68.134 70.0333 -1101.72 ENERGY: 805800 6393.0192 12201.4173 5058.1656 235.1892 -113338.1030 1225.7223 2.1847 0.0000 34979.7971 -53242.6077 306.4712 -88222.4048 -53056.3058 307.6735 -12008.6776 -32.4354 456105.8645 6.5285 7.8140 SMD 805900 -10.1015 -10.5274 1.47508 0 0 -288.76 PRESSURE: 805900 -11845.4 291.759 -38.799 291.759 -11876.6 391.281 -49.1154 413.651 -13122.8 GPRESSURE: 805900 416.421 109.081 75.9081 78.2344 306.07 151.704 -164.773 181.78 -1054.1 PRESSAVG: 805900 475.432 -82.0144 -45.814 -82.0144 502.806 98.4662 -54.4816 111.723 -951.88 GPRESSAVG: 805900 472.193 -82.5278 -33.5995 -80.0275 502.299 99.1107 -79.2548 104.434 -949.025 ENERGY: 805900 6442.0350 12198.1704 5068.8108 252.4604 -113417.5815 1188.8584 2.8558 0.0000 34981.7968 -53282.5939 306.4887 -88264.3907 -53098.7085 307.7653 -12281.5820 -110.5357 457035.4029 8.7860 8.4891 SMD 806000 -10.1661 -10.8902 1.41172 0 0 -284.428 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 806000 -11670.2 179.608 104.481 179.608 -12059.3 285.168 101.239 295.443 -13399.7 GPRESSURE: 806000 406.079 236.284 14.8803 100.758 288.404 384.721 321.947 408.48 -1390.25 PRESSAVG: 806000 648.841 63.8469 -13.3621 63.8469 604.12 64.543 -25.5421 83.3213 -1198.76 GPRESSAVG: 806000 648.308 65.2857 -25.584 59.1255 609.005 65.5268 -15.8571 93.0259 -1191.52 TIMING: 806000 CPU: 18733.3, 0.0231013/step Wall: 18733.3, 0.0231013/step, 33.3301 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 806000 6399.5393 12188.5159 5112.6481 256.8924 -113444.8137 1235.3147 2.5522 0.0000 34995.3447 -53254.0064 306.6074 -88249.3511 -53071.4370 308.0734 -12376.3977 -231.9230 456599.7579 18.0660 21.9318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 806000 WRITING COORDINATES TO DCD FILE AT STEP 806000 WRITING COORDINATES TO RESTART FILE AT STEP 806000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 806000 FINISHED WRITING RESTART VELOCITIES SMD 806100 -10.2334 -10.601 1.41428 0 0 -284.675 PRESSURE: 806100 -11868.7 412.838 -27.2434 412.838 -11610.4 31.5704 -40.0298 41.5783 -12926.6 GPRESSURE: 806100 370.363 312.928 -152.188 335.095 640.804 147.06 -55.6583 109.295 -1017.07 PRESSAVG: 806100 580.608 60.7517 36.4555 60.7517 435.647 74.4495 27.5473 86.2601 -1085.37 GPRESSAVG: 806100 589.615 63.6392 46.8004 72.3999 436.984 76.7159 21.917 89.1743 -1094.43 ENERGY: 806100 6330.2979 12258.9352 5102.7170 251.8763 -113662.8282 1352.2233 2.2318 0.0000 35027.5383 -53337.0086 306.8895 -88364.5468 -53153.3322 307.7166 -12135.2117 -1.9682 455344.2190 -23.0369 -22.6112 SMD 806200 -10.325 -10.6865 1.57123 0 0 -295.649 PRESSURE: 806200 -11719 -105.032 5.38251 -105.032 -11417.5 216.924 -12.1341 227.996 -12956.7 GPRESSURE: 806200 988.584 -114.638 67.3885 -77.0318 957.169 256.229 -167.462 293.465 -719.247 PRESSAVG: 806200 604.768 31.9711 -34.6176 31.9711 418.635 73.8913 -49.4312 82.9102 -1056.69 GPRESSAVG: 806200 598.634 32.6924 -40.9919 14.5435 414.592 62.9058 -46.3812 80.3615 -1056.22 ENERGY: 806200 6403.0032 12211.9911 5038.3244 248.1607 -113603.3016 1311.1343 1.8233 0.0000 35029.0454 -53359.8192 306.9027 -88388.8645 -53176.2381 307.3556 -12031.0526 408.8353 454977.3889 -11.0971 -14.3307 SMD 806300 -10.1908 -10.5575 1.50613 0 0 -291.196 PRESSURE: 806300 -11965.3 122.882 -576.32 122.882 -12199.4 -233.26 -588.728 -218.254 -13589 GPRESSURE: 806300 257.08 338.901 -283.861 416.548 -23.727 -51.465 -115.198 42.9882 -1306.45 PRESSAVG: 806300 590.884 0.0930056 -60.5937 0.0930056 366.832 -35.8559 -75.6025 -23.1426 -861.402 GPRESSAVG: 806300 587.052 0.372698 -59.6775 11.4491 367.985 -31.6214 -80.9558 -9.26046 -860.194 ENERGY: 806300 6371.2333 12155.3145 5106.9022 249.3515 -113446.2811 1140.5019 2.0689 0.0000 35150.1876 -53270.7212 307.9641 -88420.9088 -53083.5776 308.4656 -12584.5639 -357.6986 455027.8654 32.1044 31.6143 SMD 806400 -10.0943 -10.6132 1.35069 0 0 -280.465 PRESSURE: 806400 -11228.5 210.091 -570.655 210.091 -11289.1 -273.62 -586.333 -261.224 -13007.9 GPRESSURE: 806400 797.439 412.294 -294.492 162.116 949.761 -47.3311 -189.337 -18.7018 -912.038 PRESSAVG: 806400 558.264 57.5311 60.686 57.5311 526.474 120.506 48.0737 136.07 -1025.62 GPRESSAVG: 806400 560.475 56.2108 71.0935 50.0856 526.602 125.583 53.708 113.103 -1023.91 ENERGY: 806400 6383.6121 12189.2097 5075.8646 236.3745 -113698.8571 1318.5162 2.2782 0.0000 35236.4513 -53256.5506 308.7199 -88493.0019 -53075.6979 307.7764 -11841.8190 278.3873 453907.8027 19.7047 21.0559 SMD 806500 -10.1748 -10.5158 1.25583 0 0 -273.944 PRESSURE: 806500 -11779.2 -516.814 -142.478 -516.814 -11701.5 9.34625 -149 9.31579 -13384.9 GPRESSURE: 806500 529.236 -324.367 7.3378 -335.401 666.276 103.406 -67.4744 197.384 -1192.77 PRESSAVG: 806500 557.908 -1.68772 -34.0562 -1.68772 465.539 -24.2593 -44.5527 -19.6508 -1018.99 GPRESSAVG: 806500 560.077 -2.01748 -40.6182 4.67552 466.231 -23.5847 -43.623 -20.0057 -1020.81 ENERGY: 806500 6326.7260 12141.0954 5043.4449 240.2787 -113362.1561 1205.5258 1.5138 0.0000 35125.0094 -53278.5620 307.7435 -88403.5714 -53091.0669 308.3196 -12288.5546 0.9144 454615.4550 1.4868 1.8342 SMD 806600 -10.5306 -10.4403 1.22674 0 0 -271.992 PRESSURE: 806600 -10954.1 -185.867 -200.329 -185.867 -11883.4 -49.1928 -214.99 -51.4235 -12713 GPRESSURE: 806600 1104.55 -203.191 -14.8575 -74.0246 456.47 -20.2962 -137.265 66.9978 -794.109 PRESSAVG: 806600 640.579 -19.5703 18.0875 -19.5703 313.321 -2.12459 6.58099 -5.20643 -995.572 GPRESSAVG: 806600 642.249 -27.9103 9.78174 -30.2846 322.775 -3.90219 5.41188 -12.062 -994.136 ENERGY: 806600 6234.2528 12282.4172 5080.8215 255.9819 -113555.4422 1163.8003 1.2931 0.0000 35250.5546 -53286.3208 308.8434 -88536.8754 -53096.2270 308.0694 -11850.1909 255.6384 453468.2202 -13.8908 -9.7039 SMD 806700 -10.1997 -10.8054 1.39817 0 0 -283.973 PRESSURE: 806700 -12188.5 31.5721 10.4127 31.5721 -12317.7 239.4 8.94688 236.509 -13954.6 GPRESSURE: 806700 -39.3253 -6.79122 83.0919 145.169 -118.279 235.586 197.273 312.178 -1942.79 PRESSAVG: 806700 592.044 73.4043 69.1674 73.4043 476.806 -24.9947 58.7391 -25.7639 -1122.25 GPRESSAVG: 806700 584.247 87.5672 72.6686 78.0149 472.424 -34.4345 66.0505 -8.07535 -1117.96 ENERGY: 806700 6471.0651 12110.8514 5065.2568 229.0274 -113260.5022 1024.5122 0.9227 0.0000 35170.1678 -53188.6988 308.1391 -88358.8665 -53004.9975 308.8185 -12820.2352 -700.1329 454855.6319 -17.7992 -20.4311 SMD 806800 -10.352 -10.7294 1.54823 0 0 -294.468 PRESSURE: 806800 -12242.1 317.836 212.135 317.836 -12236.7 -51.9004 204.181 -47.1872 -13492.5 GPRESSURE: 806800 168.389 28.4018 200.159 234.018 355.79 16.8747 173.828 -159.858 -1427.8 PRESSAVG: 806800 552.958 40.9938 34.2501 40.9938 576.798 -8.71731 29.8342 -7.81514 -1056.23 GPRESSAVG: 806800 563.13 28.4624 41.1095 36.8303 570.678 -2.91807 26.5081 -11.4569 -1056.32 ENERGY: 806800 6459.2779 12172.3791 5083.8872 240.7948 -113583.5325 1202.0319 1.6791 0.0000 35234.6121 -53188.8704 308.7038 -88423.4825 -53012.0282 309.3777 -12657.1113 -301.2057 455684.0311 24.5070 25.8283 SMD 806900 -10.345 -10.78 1.16034 0 0 -267.587 PRESSURE: 806900 -11912.5 184.146 240.018 184.146 -11958.2 -67.1144 227.142 -55.2878 -13196.4 GPRESSURE: 806900 155.626 16.9102 244.2 -3.5115 470.837 -80.2807 163.739 28.942 -1202.83 PRESSAVG: 806900 548.21 28.5091 188.363 28.5091 534.97 30.6406 175.355 39.6917 -1093.15 GPRESSAVG: 806900 543.366 50.3396 178.925 29.0152 541.893 37.5361 164.067 39.2016 -1096.65 ENERGY: 806900 6430.5880 12133.6198 5124.9505 248.3005 -113301.8782 1104.3681 1.4532 0.0000 35039.3760 -53219.2221 306.9932 -88258.5982 -53033.0642 308.6720 -12355.6981 -192.1211 455804.6307 -3.3245 -3.7957 SMD 807000 -10.1317 -10.8299 1.14583 0 0 -266.649 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 807000 -11595.7 -131.189 108.059 -131.189 -11752.2 -130.859 88.3604 -128.457 -13048.3 GPRESSURE: 807000 333.411 -206.654 83.1814 -130.474 614.454 -4.42816 302.861 -31.5817 -1067.05 PRESSAVG: 807000 560.285 58.3117 232.611 58.3117 547.53 55.2893 214.2 65.5961 -1139.32 GPRESSAVG: 807000 558.615 53.2402 232.041 68.1024 544.259 58.2375 221.549 69.5296 -1141.44 TIMING: 807000 CPU: 18756.4, 0.0231191/step Wall: 18756.4, 0.0231191/step, 33.3494 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 807000 6444.8164 12135.4947 5054.7847 249.2876 -113395.2830 1249.4177 2.2948 0.0000 35082.7483 -53176.4388 307.3732 -88259.1870 -52990.2856 308.7083 -12132.0897 -39.7280 454787.7551 -10.5020 -12.8539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 807000 WRITING COORDINATES TO DCD FILE AT STEP 807000 WRITING COORDINATES TO RESTART FILE AT STEP 807000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 807000 FINISHED WRITING RESTART VELOCITIES SMD 807100 -10.223 -10.7855 1.31143 0 0 -278.224 PRESSURE: 807100 -12292 -34.3306 445.006 -34.3306 -12478.2 54.3195 425.162 62.0768 -12812.8 GPRESSURE: 807100 233.638 -46.746 374.723 -28.9587 327.407 330.828 290.674 256.116 -913.55 PRESSAVG: 807100 546.283 17.8667 100.291 17.8667 491.747 46.6841 82.6385 49.2774 -1096.88 GPRESSAVG: 807100 547.436 10.2537 99.493 16.3221 493.456 38.0965 85.0639 45.762 -1095.02 ENERGY: 807100 6465.4911 12187.6513 5050.4809 233.9249 -113658.0732 1316.2927 2.9558 0.0000 35299.5095 -53101.7670 309.2723 -88401.2764 -52918.0323 309.0962 -12527.6238 -117.5019 454929.9986 -19.6153 -18.0420 SMD 807200 -9.99223 -10.679 1.71225 0 0 -306.142 PRESSURE: 807200 -11521.6 58.5259 468.155 58.5259 -12121.4 -375.382 461.221 -375.481 -13049.5 GPRESSURE: 807200 763.773 34.1009 292.357 48.2864 469.899 -154.196 274.181 -19.7169 -1009.97 PRESSAVG: 807200 583.766 13.8403 231.999 13.8403 549.821 19.173 220.448 20.0924 -1032.81 GPRESSAVG: 807200 583.129 15.0419 231.121 5.83437 542.666 27.8644 216.72 24.5605 -1021.85 ENERGY: 807200 6451.0742 12163.1853 5035.9124 246.3038 -113565.6683 1370.5942 2.2623 0.0000 35176.6114 -53119.7248 308.1956 -88296.3362 -52935.8312 308.8181 -12230.8246 74.5689 455484.0882 33.5935 34.6467 SMD 807300 -10.2323 -10.7243 1.27682 0 0 -275.958 PRESSURE: 807300 -11703.9 89.3256 204.078 89.3256 -12017.3 -281.618 191.64 -265.62 -13267.6 GPRESSURE: 807300 579.817 149.209 283.324 72.2263 702.25 21.4635 179.74 13.8221 -1108.29 PRESSAVG: 807300 520.349 1.87799 196.891 1.87799 545.129 5.67719 188.83 13.0522 -1059.98 GPRESSAVG: 807300 524.677 -1.12554 195.638 10.7281 539.629 4.24502 192.715 10.3443 -1072.33 ENERGY: 807300 6403.0001 12190.6482 5096.0054 253.7962 -113417.6298 1366.1682 3.0065 0.0000 35000.0560 -53104.9492 306.6487 -88105.0053 -52925.3977 308.7300 -12329.5944 57.9266 455213.8476 1.8336 -2.6740 SMD 807400 -10.5862 -10.787 1.34043 0 0 -280.447 PRESSURE: 807400 -11536.1 38.6883 137.937 38.6883 -11583.3 96.7071 116.039 119.628 -13247.8 GPRESSURE: 807400 768.433 -214.87 203.333 13.4954 520.283 326.932 204.113 33.1506 -955.629 PRESSAVG: 807400 503.233 37.5515 173.566 37.5515 577.004 102.942 153.545 123.4 -1169.77 GPRESSAVG: 807400 495.228 35.4482 169.256 40.3933 583.421 93.6168 158.406 128.261 -1167.78 ENERGY: 807400 6278.6861 12318.2391 5092.4758 242.8324 -113501.6090 1337.6512 2.8147 0.0000 35164.2920 -53064.6176 308.0877 -88228.9096 -52876.1915 308.4307 -12122.3936 111.0291 455360.9800 -29.8459 -29.7116 SMD 807500 -10.3914 -10.7378 1.51228 0 0 -292.456 PRESSURE: 807500 -11135.4 -248.456 385.616 -248.456 -11428 108.384 371.688 138.914 -12859.4 GPRESSURE: 807500 746.722 -176.706 228.485 -177.705 711.206 421 279.136 168.712 -840.457 PRESSAVG: 807500 486.167 -57.8815 201.57 -57.8815 608.669 102.698 184.462 128.825 -1057.24 GPRESSAVG: 807500 483.385 -55.3269 201.377 -58.7508 606.818 110.356 197.828 114.556 -1056.98 ENERGY: 807500 6267.0065 12291.3548 5077.4165 250.7689 -113574.3578 1360.9771 3.8642 0.0000 35189.5090 -53133.4607 308.3086 -88322.9697 -52942.9381 309.1869 -11807.6219 205.8237 456138.2590 12.5317 11.0746 SMD 807600 -10.2656 -11.082 1.59907 0 0 -298.556 PRESSURE: 807600 -12305 83.3278 574.722 83.3278 -11514.7 -225.815 570.791 -214.058 -12927.5 GPRESSURE: 807600 151.741 161.653 570.483 -14.4715 457.295 114.184 404.413 210.806 -688.564 PRESSAVG: 807600 437.179 -46.3775 229.398 -46.3775 649.109 69.9062 218.389 92.2756 -1025.4 GPRESSAVG: 807600 444.742 -43.703 237.281 -45.657 651.402 68.3219 191.187 108.658 -1028.37 ENERGY: 807600 6480.6751 12249.9564 5072.1410 252.3864 -113653.8881 1317.4949 1.7857 0.0000 35100.0437 -53179.4050 307.5248 -88279.4486 -52995.8627 308.4508 -12249.0700 -26.5095 456022.0176 20.2963 22.5917 SMD 807700 -10.1506 -10.92 1.77976 0 0 -311.18 PRESSURE: 807700 -12186.1 30.0099 -40.5775 30.0099 -11674.1 -74.2644 -52.5209 -66.1114 -13205.7 GPRESSURE: 807700 11.5426 21.3264 49.4808 163.205 539.159 41.9833 30.6075 201.392 -1082.8 PRESSAVG: 807700 421.092 39.9527 22.1176 39.9527 581.807 -13.2972 12.9795 -4.62933 -1082.44 GPRESSAVG: 807700 418.721 40.8767 25.9061 32.6436 575.057 -16.0079 26.2424 -11.6276 -1075.63 ENERGY: 807700 6459.0485 12407.9924 5084.7005 233.7459 -113619.2023 1110.1713 1.6566 0.0000 35090.1233 -53231.7638 307.4378 -88321.8871 -53047.3531 308.9204 -12355.2822 -177.3653 455975.7286 -26.5149 -27.2835 SMD 807800 -10.1379 -10.8515 1.33294 0 0 -280.204 PRESSURE: 807800 -11906.6 73.2261 50.1041 73.2261 -12028 -157.948 34.4038 -152.514 -12842.7 GPRESSURE: 807800 83.0403 76.7051 232.002 87.5014 229.956 34.2726 8.9717 156.037 -955.068 PRESSAVG: 807800 521.37 57.3789 28.5555 57.3789 493.739 -12.7201 13.0483 -5.79341 -1011.72 GPRESSAVG: 807800 517.695 62.9118 25.2872 53.3445 503.836 -8.39943 19.285 -10.1104 -1022.41 ENERGY: 807800 6371.2655 12368.7330 5070.6328 235.6637 -113537.7830 1206.2295 3.3905 0.0000 35092.0571 -53189.8108 307.4548 -88281.8679 -53003.4080 308.6279 -12259.0755 -214.0241 456851.7713 1.1284 -0.2948 SMD 807900 -10.2627 -10.7146 1.61809 0 0 -300.086 PRESSURE: 807900 -11670.4 -418.908 7.76054 -418.908 -11378.4 -48.6021 -11.5688 -49.7215 -13254.7 GPRESSURE: 807900 604.85 -117.856 58.4426 -165.668 962.341 -137.8 95.4314 2.56975 -874.615 PRESSAVG: 807900 433.436 79.4627 -6.38582 79.4627 564.82 -107.22 -21.2912 -108.485 -1008.29 GPRESSAVG: 807900 432.249 72.7999 -9.47894 88.134 571.396 -116.126 -28.8298 -108.116 -1008.35 ENERGY: 807900 6319.3511 12290.2737 5096.3242 242.0352 -113974.2137 1553.6589 3.2895 0.0000 35246.7171 -53222.5640 308.8098 -88469.2811 -53036.6670 308.3289 -12101.1794 230.8585 456246.9368 -3.3436 -1.5680 SMD 808000 -10.1468 -10.9372 1.2321 0 0 -273.337 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 808000 -11436.5 -345.997 412.499 -345.997 -11520.2 -300.687 405.072 -307.243 -13193.2 GPRESSURE: 808000 650.47 -263.183 271.518 -177.18 766.387 -161.993 317.289 -127.025 -941.982 PRESSAVG: 808000 519.468 -29.5975 148.06 -29.5975 549.273 -158.938 135.6 -163.849 -991.14 GPRESSAVG: 808000 521.307 -31.6748 147.678 -27.9674 542.121 -151.084 131.529 -162.72 -987.24 TIMING: 808000 CPU: 18779.6, 0.0231496/step Wall: 18779.6, 0.0231496/step, 33.3868 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 808000 6314.8555 12363.3122 5114.7899 259.8283 -113667.7869 1391.5592 2.5900 0.0000 34984.4378 -53236.4140 306.5119 -88220.8517 -53049.4929 307.8318 -12049.9497 158.2916 456073.4779 25.8670 25.3962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 808000 WRITING COORDINATES TO DCD FILE AT STEP 808000 WRITING COORDINATES TO RESTART FILE AT STEP 808000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 808000 FINISHED WRITING RESTART VELOCITIES SMD 808100 -10.5087 -10.8284 1.26972 0 0 -276.02 PRESSURE: 808100 -11657.1 -15.7601 757.012 -15.7601 -12030.6 -309.355 754.823 -309.969 -13198.1 GPRESSURE: 808100 -77.4799 -117.111 420.954 25.8454 221.623 -312.366 278.691 -401.301 -1404.93 PRESSAVG: 808100 550.484 35.3138 227.052 35.3138 589.372 -155.529 220.95 -161.473 -1151.2 GPRESSAVG: 808100 551.712 41.2815 224.574 23.3292 587.44 -159.626 217.971 -160.85 -1150.38 ENERGY: 808100 6264.4062 12293.2310 5025.4711 237.9276 -113304.9717 1158.2685 2.1637 0.0000 35092.9509 -53230.5527 307.4626 -88323.5036 -53037.6877 307.3804 -12295.2646 -420.2626 457069.3932 -3.7819 -3.7416 SMD 808200 -10.3474 -10.7169 1.13926 0 0 -267.026 PRESSURE: 808200 -11615.3 32.2688 221.473 32.2688 -11540.5 -271.246 221.757 -267.036 -13244.5 GPRESSURE: 808200 678.342 -211.233 110.253 -84.7416 1112.18 -276.122 189.153 -85.9868 -1050.57 PRESSAVG: 808200 564.952 -42.1567 181.016 -42.1567 585.792 -116.235 180.177 -114.241 -1085.03 GPRESSAVG: 808200 575.326 -38.6672 184.84 -49.0812 588.804 -114.693 181.845 -107.629 -1086 ENERGY: 808200 6367.3619 12183.2427 5021.8903 237.7404 -113512.4617 1420.7295 2.3205 0.0000 35028.7921 -53250.3843 306.9005 -88279.1763 -53067.5651 307.8278 -12133.4600 246.6516 456777.0300 21.9041 26.0448 LDB: ============= START OF LOAD BALANCING ============== 18828.6 LDB: ============== END OF LOAD BALANCING =============== 18828.6 SMD 808300 -10.1398 -10.9042 1.12311 0 0 -265.973 PRESSURE: 808300 -11434.3 19.1104 66.3527 19.1104 -11607.7 370.241 56.6431 369.833 -12810.4 GPRESSURE: 808300 913.579 -46.264 9.70437 -49.6499 954.462 233.019 154.669 360.532 -579.178 PRESSAVG: 808300 565.276 -36.5401 103.632 -36.5401 568.989 -7.41014 100.466 -9.10338 -1163.86 GPRESSAVG: 808300 560.358 -58.5299 100.575 -20.0239 565.701 -8.45035 114.808 -17.0181 -1157.64 ENERGY: 808300 6394.3752 12279.5862 5024.9536 255.6724 -114065.7061 1629.8327 2.6328 0.0000 35136.8511 -53341.8022 307.8472 -88478.6533 -53157.2228 308.1569 -11950.7989 429.6208 456223.5205 -9.8636 -10.5261 LDB: ============= START OF LOAD BALANCING ============== 18830.9 LDB: TIME 18830.9 LOAD: AVG 1.54836 MAX 1.60512 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26347 LDB: TIME 18830.9 LOAD: AVG 1.54836 MAX 1.60512 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26347 LDB: ============== END OF LOAD BALANCING =============== 18830.9 SMD 808400 -10.3578 -10.6944 1.13659 0 0 -266.979 PRESSURE: 808400 -11520.7 246.879 133.22 246.879 -11453.1 90.5701 123.008 94.6588 -13179.7 GPRESSURE: 808400 597.953 135.527 253.254 77.508 612.429 -1.55712 40.9725 38.6568 -1290.12 PRESSAVG: 808400 524.55 -4.56676 84.6671 -4.56676 582.424 68.5985 77.0777 70.0428 -1085.64 GPRESSAVG: 808400 524.251 13.4767 84.7265 -0.929125 585.467 75.7707 64.7936 78.1101 -1098.83 ENERGY: 808400 6374.6256 12346.3547 5083.9939 267.5677 -113824.7419 1544.8916 2.0448 0.0000 34944.6184 -53260.6452 306.1630 -88205.2636 -53078.2473 308.5638 -12051.1879 -26.5798 457999.2905 7.1103 3.6281 SMD 808500 -10.5074 -10.735 1.30394 0 0 -278.676 PRESSURE: 808500 -12182.6 182.86 17.3643 182.86 -11509.3 -20.0636 13.39 -18.0046 -13164.7 GPRESSURE: 808500 349.237 -18.3083 165.925 -28.3242 546.775 69.479 165.504 -140.243 -1083.98 PRESSAVG: 808500 517.929 46.1506 26.3987 46.1506 612.063 -36.6014 18.6649 -34.8495 -1024.9 GPRESSAVG: 808500 519.387 43.0193 29.4347 23.1348 606.771 -49.7007 27.4989 -33.4201 -1023.32 ENERGY: 808500 6378.3069 12132.4926 5119.0632 250.1868 -113877.1217 1502.6009 1.8173 0.0000 35173.6278 -53319.0261 308.1695 -88492.6539 -53137.2110 308.1379 -12285.5352 -62.6544 457075.2462 35.0302 34.2796 SMD 808600 -10.4159 -10.5074 1.49576 0 0 -292.073 PRESSURE: 808600 -11859.1 371.362 71.6833 371.362 -11746.6 -137.928 68.3675 -130.547 -13375.8 GPRESSURE: 808600 211.983 207.517 102.735 250.29 722.065 -158.751 71.511 -270.737 -1414.57 PRESSAVG: 808600 503.88 108.562 98.0906 108.562 652.362 -119.524 93.6294 -113.636 -1061.25 GPRESSAVG: 808600 507.956 97.1325 98.0398 126.059 652.748 -108.364 89.6775 -121.823 -1057.37 ENERGY: 808600 6446.4617 12312.9810 5126.2409 256.7086 -113820.3289 1408.0750 1.7872 0.0000 34936.7067 -53331.3679 306.0937 -88268.0746 -53157.7427 307.7851 -12327.1769 -160.1733 456030.1061 31.6633 34.4455 SMD 808700 -10.6655 -10.6149 1.54709 0 0 -295.709 PRESSURE: 808700 -11284.9 152.155 -173.318 152.155 -11637 -22.0143 -187.145 -8.47376 -13444.1 GPRESSURE: 808700 859.012 102.439 -56.1263 157.873 596.827 -257.873 -74.8413 100.851 -1258.64 PRESSAVG: 808700 515.241 45.4018 22.9205 45.4018 669.006 -91.5886 13.3044 -81.9791 -1190.55 GPRESSAVG: 808700 513.117 49.6341 26.4498 41.8452 680.705 -83.06 7.93079 -73.6936 -1191.78 ENERGY: 808700 6421.6347 12170.2575 5040.9989 245.9615 -113738.4332 1307.9025 2.0985 0.0000 35261.3091 -53288.2703 308.9377 -88549.5795 -53109.4512 308.3973 -12121.9940 65.7348 456580.7514 -2.0991 0.6808 SMD 808800 -10.0061 -10.5581 1.44657 0 0 -288.795 PRESSURE: 808800 -12510.6 146.43 -239.285 146.43 -12194 113.046 -252.851 134.048 -13569 GPRESSURE: 808800 156.955 -14.489 -230.022 45.8909 29.9082 -93.5228 48.0394 11.0995 -1397.93 PRESSAVG: 808800 579.538 19.9413 74.4377 19.9413 462.71 -126.75 60.8658 -110.604 -1078.66 GPRESSAVG: 808800 582.517 32.4886 65.855 14.5683 461.883 -138.801 69.8034 -117.896 -1080.69 ENERGY: 808800 6419.7665 12175.2273 5129.9537 254.8456 -113755.4076 1308.1108 3.5015 0.0000 35094.7163 -53369.2858 307.4781 -88464.0021 -53195.3380 308.1873 -12757.8352 -403.6889 457472.0023 -12.1390 -12.0949 SMD 808900 -9.92482 -10.3944 1.57586 0 0 -297.846 PRESSURE: 808900 -11757.6 -294.165 -139.189 -294.165 -11925.7 -163.274 -153.563 -143.523 -13156.3 GPRESSURE: 808900 699.747 -92.5664 -31.6942 -170.299 326.853 -111.914 27.9639 49.7203 -1339.09 PRESSAVG: 808900 558.494 -12.5498 71.068 -12.5498 456.981 -31.228 56.709 -13.1092 -1025.51 GPRESSAVG: 808900 557.899 -16.5683 75.9862 -8.44158 453.298 -27.4557 59.249 -18.5892 -1025.67 ENERGY: 808900 6384.6787 12212.0038 5048.4513 250.7929 -113856.7834 1426.4783 3.1152 0.0000 35142.5903 -53388.6730 307.8975 -88531.2633 -53208.0974 308.3535 -12279.8553 -104.1640 457592.4218 -3.3435 -4.8232 SMD 809000 -10.2372 -10.7355 1.45375 0 0 -289.432 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 809000 -11389.7 -317.046 323.3 -317.046 -12319.4 -398.761 309.059 -383.656 -12951.9 GPRESSURE: 809000 691.766 -287.937 343.05 -284.664 168.618 -118.116 201.617 -215.765 -1138.65 PRESSAVG: 809000 495.7 -32.7263 30.0724 -32.7263 486.781 -70.6579 18.1392 -52.754 -1053.72 GPRESSAVG: 809000 481.085 -43.5856 33.1381 -26.9107 483.27 -65.5105 11.5781 -41.4513 -1047.38 TIMING: 809000 CPU: 18802.7, 0.0231398/step Wall: 18802.7, 0.0231398/step, 33.3662 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 809000 6365.8777 12160.1458 5101.2000 260.4534 -113510.5988 1338.4661 2.6078 0.0000 34918.6292 -53363.2188 305.9353 -88281.8480 -53180.6445 307.5870 -12220.3201 -92.7548 457626.7737 -23.7450 -27.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 809000 WRITING COORDINATES TO DCD FILE AT STEP 809000 WRITING COORDINATES TO RESTART FILE AT STEP 809000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 809000 FINISHED WRITING RESTART VELOCITIES SMD 809100 -10.4059 -10.6654 1.33392 0 0 -281.176 PRESSURE: 809100 -12013.2 -16.2828 124.222 -16.2828 -11562.9 124.796 104.573 131.559 -13131.8 GPRESSURE: 809100 499.576 80.9552 119.017 67.6294 652.175 365.787 20.0428 142.189 -964.777 PRESSAVG: 809100 489.872 46.0125 52.8528 46.0125 414.944 -9.63794 35.29 -0.490877 -963.807 GPRESSAVG: 809100 496.387 58.3895 51.711 36.4692 412.352 -16.4263 28.0641 2.86846 -966.555 ENERGY: 809100 6427.1706 12161.6784 5108.0263 239.1368 -113714.2117 1497.9782 2.9703 0.0000 34919.9202 -53357.3310 305.9466 -88277.2512 -53180.4753 307.0919 -12235.9630 62.3247 456963.8148 -19.6636 -19.2723 SMD 809200 -10.3591 -10.3916 1.56031 0 0 -296.975 PRESSURE: 809200 -12149.6 5.57975 52.8495 5.57975 -12163.6 353.798 34.6438 365.207 -13500.7 GPRESSURE: 809200 278.081 37.7066 -9.56208 63.2059 102.312 96.3542 4.98167 28.6803 -1334.99 PRESSAVG: 809200 548.794 -32.8315 54.1927 -32.8315 532.431 93.6137 30.9237 103.763 -1080.75 GPRESSAVG: 809200 556.704 -31.0076 55.9414 -28.5485 534.614 84.775 37.2141 87.5478 -1077.58 ENERGY: 809200 6408.0956 12178.8515 5072.3952 253.0425 -113675.2533 1204.4887 2.4911 0.0000 35143.9795 -53411.9093 307.9097 -88555.8888 -53230.0047 307.4767 -12604.6248 -318.1993 456770.2615 0.1591 4.5782 SMD 809300 -10.3101 -10.6709 1.24928 0 0 -275.434 PRESSURE: 809300 -11780.3 -179.38 -84.5073 -179.38 -11387.6 12.7158 -95.0703 30.4396 -12365.9 GPRESSURE: 809300 528.134 68.7073 16.6102 167.136 666.407 -32.9411 -14.3008 -127.679 -497.701 PRESSAVG: 809300 547.718 45.8426 16.6905 45.8426 411.28 68.5844 4.65969 80.2591 -958.348 GPRESSAVG: 809300 537.252 44.2484 14.4415 48.9659 419.82 79.51 11.422 83.6202 -961.381 ENERGY: 809300 6401.3071 12264.9638 5066.8957 244.3230 -113695.5632 1424.9069 3.4779 0.0000 34981.3600 -53308.3289 306.4849 -88289.6889 -53118.6969 307.5278 -11844.5780 232.2802 456896.2070 0.2164 -1.4365 SMD 809400 -10.3267 -10.4182 1.58901 0 0 -299.108 PRESSURE: 809400 -11613.1 17.8884 158.867 17.8884 -11684.5 445.956 142.833 462.835 -12273.8 GPRESSURE: 809400 819.135 48.658 231.934 146.095 682.647 284.462 329.627 269.803 -321.408 PRESSAVG: 809400 569.139 -27.1456 76.14 -27.1456 454.231 6.3039 65.3123 21.7315 -991.236 GPRESSAVG: 809400 575.832 -39.6076 79.1118 -26.4712 442.231 4.6412 70.8442 25.7468 -988.244 ENERGY: 809400 6362.4328 12273.4142 5084.9320 252.3428 -113675.7397 1308.9321 3.1697 0.0000 35114.4445 -53276.0716 307.6509 -88390.5161 -53085.5942 308.1628 -11857.1281 393.4579 456264.5136 10.7114 9.9398 SMD 809500 -10.5106 -10.7589 1.37101 0 0 -284.031 PRESSURE: 809500 -11980.4 -130.664 -208.083 -130.664 -11998.5 -211.48 -220.291 -197.716 -13505.1 GPRESSURE: 809500 422.284 41.5788 54.6617 -130.783 139.761 -86.8376 -9.84647 -73.9386 -1561.34 PRESSAVG: 809500 561.439 14.1487 56.5646 14.1487 474.895 78.7252 41.9182 89.6254 -1022.05 GPRESSAVG: 809500 566.73 19.3111 50.8419 13.0053 483.528 76.8894 39.9896 89.5471 -1034.56 ENERGY: 809500 6429.7363 12278.1357 5088.7998 220.4708 -113515.2545 1099.4328 2.6968 0.0000 35030.5861 -53365.3962 306.9162 -88395.9823 -53189.1436 307.9387 -12494.6804 -333.0971 457146.4599 4.7613 5.2337 SMD 809600 -9.99711 -10.8556 1.44402 0 0 -289.173 PRESSURE: 809600 -11302.8 -246.448 -117.839 -246.448 -10921.2 182.483 -121.273 190.456 -12270.9 GPRESSURE: 809600 1080.92 -200.285 35.8794 -120.092 1313.86 31.5768 -124.176 117.993 -239.459 PRESSAVG: 809600 523.514 19.6747 -91.1446 19.6747 511.296 79.9243 -99.9483 96.1337 -991.095 GPRESSAVG: 809600 512.384 22.9915 -82.3735 18.8514 506.915 71.7776 -110.37 94.6377 -981.16 ENERGY: 809600 6374.4438 12248.1705 5079.3102 245.8323 -114025.2441 1762.2697 3.2358 0.0000 35019.7361 -53292.2457 306.8211 -88311.9818 -53109.1318 308.5079 -11498.2819 718.4423 456419.5074 14.5716 12.7129 SMD 809700 -10.3148 -10.849 1.45236 0 0 -289.822 PRESSURE: 809700 -12625.2 -17.7378 -44.2539 -17.7378 -12517.7 -80.478 -60.3924 -71.6327 -13816.1 GPRESSURE: 809700 -153.45 174.103 57.1327 16.9205 82.1215 -83.4045 79.8256 44.2924 -1600.2 PRESSAVG: 809700 559.308 -0.275257 13.1397 -0.275257 467.58 100.153 7.74603 107.847 -1005.6 GPRESSAVG: 809700 563.66 -0.510561 9.58112 -4.84651 466.478 107.984 21.9295 115.923 -1007.64 ENERGY: 809700 6368.8462 12170.9995 5080.9902 253.9033 -113526.3506 1162.6716 3.8570 0.0000 35180.4171 -53304.6657 308.2289 -88485.0828 -53118.5082 308.1536 -12986.3467 -557.1758 457252.9356 7.0950 7.5010 SMD 809800 -10.2709 -11.103 1.33332 0 0 -281.621 PRESSURE: 809800 -11349.8 -294.348 -59.6635 -294.348 -12088 90.3812 -74.2295 92.1733 -13228.7 GPRESSURE: 809800 753.541 -277.616 25.6354 -63.219 566.215 130.564 -92.8092 118.482 -1073 PRESSAVG: 809800 555.506 -65.2092 66.5417 -65.2092 484.985 86.96 48.3969 94.0465 -1059.49 GPRESSAVG: 809800 552.017 -65.8738 64.8852 -50.1782 488.016 76.2945 46.0984 86.1507 -1060.94 ENERGY: 809800 6455.5078 12267.8402 5025.3028 247.8600 -113598.8257 1303.1943 2.2864 0.0000 34995.5255 -53301.3087 306.6090 -88296.8342 -53119.1424 308.0070 -12222.1648 82.2519 456645.6037 -6.3335 -6.9688 SMD 809900 -10.7127 -11.0392 1.58726 0 0 -299.333 PRESSURE: 809900 -11328.4 -253.178 -82.6616 -253.178 -11776.9 157.861 -88.95 164.509 -13193.3 GPRESSURE: 809900 649.569 -267.318 87.0429 -68.1696 805.388 6.74287 -86.5853 47.3213 -1076.96 PRESSAVG: 809900 605.478 -21.9433 -35.8526 -21.9433 559.773 173.629 -44.9195 180.065 -1141.54 GPRESSAVG: 809900 606.21 -18.6981 -43.3582 -26.6866 566.688 176.314 -51.8479 179.779 -1141.99 ENERGY: 809900 6381.4116 12431.0008 5045.4620 254.3551 -113591.1522 1340.3247 0.4687 0.0000 34784.8958 -53353.2337 304.7636 -88138.1294 -53175.8342 307.6227 -12099.5735 125.9985 455743.9034 7.9045 10.3030 SMDTITLE: TS CURRENT_POSITION FORCE SMD 810000 -10.3202 -11.0019 1.68277 0 0 -306.039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 810000 -11923.1 -282.772 -444.567 -282.772 -11671.1 156.695 -446.288 161.678 -13816.1 GPRESSURE: 810000 322.269 -66.0045 -173.518 -126.762 506.128 78.3552 -227.038 -42.7737 -1903.63 PRESSAVG: 810000 493.022 -27.524 11.7516 -27.524 668.7 11.4627 7.40689 19.3169 -1134.24 GPRESSAVG: 810000 497.078 -41.121 22.491 -30.3841 658.862 21.8905 13.0039 19.6298 -1126.65 TIMING: 810000 CPU: 18826, 0.0232509/step Wall: 18826, 0.0232509/step, 33.52 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810000 6312.6624 12170.7644 5063.6091 276.8819 -113460.3489 1251.9445 0.6811 0.0000 35076.4622 -53307.3432 307.3181 -88383.8055 -53115.2398 307.5192 -12470.1079 -358.4113 457482.4977 9.1594 9.7617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 810000 WRITING COORDINATES TO DCD FILE AT STEP 810000 WRITING COORDINATES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART VELOCITIES SMD 810100 -10.2707 -10.9309 1.66666 0 0 -304.989 PRESSURE: 810100 -11581.6 -234.214 -446.29 -234.214 -12296.1 328.462 -464.991 345.968 -13560.7 GPRESSURE: 810100 538.302 -125.366 -121.174 -42.2127 35.7696 358.649 82.3968 270.364 -1414.4 PRESSAVG: 810100 649.828 -32.9319 -35.7935 -32.9319 682.626 14.9357 -41.6924 21.2821 -1221.92 GPRESSAVG: 810100 648.909 -26.0115 -35.2271 -40.9902 674.863 8.01515 -40.7793 18.7943 -1221.28 ENERGY: 810100 6306.1991 12279.7218 5026.9629 250.7891 -113974.9713 1495.8927 1.8440 0.0000 35213.4032 -53400.1585 308.5179 -88613.5616 -53204.1129 308.0929 -12479.4590 -280.1105 456878.0941 36.8452 34.1633 SMD 810200 -10.5112 -11.0319 1.44557 0 0 -289.697 PRESSURE: 810200 -11576.5 -59.7958 -158.721 -59.7958 -11427.6 409.097 -171.12 426.187 -13320.6 GPRESSURE: 810200 717.788 -26.2151 -105.114 26.8261 911.832 396.5 24.9324 352.977 -1207.88 PRESSAVG: 810200 572.055 57.9639 92.7076 57.9639 596.05 172.168 76.0025 190.742 -1098.16 GPRESSAVG: 810200 574.242 54.4453 82.3614 65.2825 604.843 178.836 68.2656 179.599 -1118.56 ENERGY: 810200 6310.0028 12306.3555 5028.6764 246.2937 -113938.5360 1604.9145 1.2395 0.0000 35102.8934 -53338.1602 307.5497 -88441.0536 -53153.0976 307.6712 -12108.2397 140.5805 456382.4970 23.3144 20.1763 SMD 810300 -10.1955 -11.1545 1.38164 0 0 -285.325 PRESSURE: 810300 -11604 -8.25843 348.422 -8.25843 -11463.1 -270.392 332.485 -255.245 -12927.5 GPRESSURE: 810300 823.194 -100.506 112.57 -85.518 814.156 -135.102 241.159 -106.436 -518.66 PRESSAVG: 810300 569.609 47.2036 148.17 47.2036 600.706 30.726 134.896 48.3161 -1250.2 GPRESSAVG: 810300 564.475 45.8373 149.526 38.0515 603.448 27.0926 140.374 62.1412 -1239.09 ENERGY: 810300 6365.6950 12311.6244 5154.8716 260.1308 -113999.2010 1503.2352 1.8375 0.0000 35119.0320 -53282.7746 307.6911 -88401.8066 -53093.2289 308.5519 -11998.1918 372.8967 455704.1211 -26.6273 -23.7235 SMD 810400 -10.3672 -10.7699 1.94354 0 0 -324.435 PRESSURE: 810400 -12640.6 -181.038 156.395 -181.038 -11648.3 -75.0508 144.834 -62.4443 -13615.4 GPRESSURE: 810400 13.3404 -257.714 111.247 -273.379 707.088 164.027 184.737 132.44 -1393.72 PRESSAVG: 810400 525.077 -9.058 105.189 -9.058 596.915 -12.2031 93.1501 -2.23015 -1192.17 GPRESSAVG: 810400 523.314 -8.98487 99.7565 -1.81702 596.727 -23.3433 98.7056 14.333 -1185.26 ENERGY: 810400 6431.1202 12167.4497 5039.4350 257.8084 -113956.2356 1540.0156 1.6538 0.0000 35185.7101 -53333.0427 308.2753 -88518.7529 -53145.3024 308.3286 -12634.7789 -224.4301 456953.4464 -23.3913 -21.7403 SMD 810500 -10.7407 -10.9728 1.58328 0 0 -299.474 PRESSURE: 810500 -12109.8 -123.2 -88.6642 -123.2 -11945.7 -29.6906 -104.704 -10.1643 -13705.8 GPRESSURE: 810500 398.671 -112.824 -147.556 -37.4604 386.172 -116.687 -218.053 140.965 -1523.21 PRESSAVG: 810500 516.774 -100.104 -8.62735 -100.104 645.502 16.6449 -22.2789 33.9081 -1126.57 GPRESSAVG: 810500 518.227 -101.639 -10.2174 -89.6996 644.051 27.4701 -20.6354 15.8799 -1130.61 ENERGY: 810500 6401.9655 12324.2969 5016.1830 254.9167 -113902.2033 1418.0607 2.7763 0.0000 35150.4198 -53333.5843 307.9661 -88484.0041 -53140.5866 308.1892 -12587.0984 -246.1224 456019.5228 11.9037 10.5575 SMD 810600 -10.3291 -11.1764 1.52759 0 0 -295.674 PRESSURE: 810600 -11886.6 -229.321 136.117 -229.321 -11519 -266.633 113.724 -240.65 -13206 GPRESSURE: 810600 527.379 -159.626 -22.7032 -22.1192 548.089 -166.542 -52.9033 29.0415 -937.053 PRESSAVG: 810600 541.885 9.14875 -2.88176 9.14875 642.392 -34.0124 -22.3537 -11.7451 -1185.52 GPRESSAVG: 810600 540.009 24.1348 4.92167 -3.43132 638.099 -33.7293 -23.0252 -18.6241 -1181.38 ENERGY: 810600 6409.1968 12306.7903 5046.3273 239.0055 -114250.4355 1731.4706 3.4248 0.0000 35124.4310 -53389.7894 307.7384 -88514.2204 -53212.6202 308.4311 -12203.8700 46.1384 455359.3020 -0.4130 -1.0893 SMD 810700 -10.9073 -10.6484 2.37237 0 0 -354.438 PRESSURE: 810700 -11844.4 -354.765 253.38 -354.765 -11364.3 143.57 229.302 159.144 -13162.4 GPRESSURE: 810700 266.285 -149.966 214.061 -80.3941 878.931 219.787 230.287 551.738 -996.461 PRESSAVG: 810700 479.323 2.21015 41.6238 2.21015 678.292 -12.3991 19.7863 7.50942 -1095.15 GPRESSAVG: 810700 477.61 -10.202 48.1014 1.72591 679.417 -14.4034 7.23937 11.5632 -1096.48 ENERGY: 810700 6476.4855 12132.7320 5029.7276 233.9310 -114182.6287 1697.1705 2.5506 0.0000 35247.9238 -53362.1078 308.8204 -88610.0316 -53175.8592 308.6429 -12123.7132 49.5853 455581.3901 20.8232 20.1821 SMD 810800 -10.9709 -10.6196 2.06034 0 0 -332.828 PRESSURE: 810800 -11449.5 99.33 448.448 99.33 -11530.5 -136.106 425.418 -128.235 -13186.7 GPRESSURE: 810800 635.563 -0.1054 366.185 45.1471 419.082 -128.045 195.6 -31.2018 -1138.81 PRESSAVG: 810800 593.575 48.2274 117.643 48.2274 508.1 36.1349 95.3932 48.4731 -1146.63 GPRESSAVG: 810800 600.102 43.9105 116.84 48.0955 508.734 43.4394 97.0167 56.0193 -1146.22 ENERGY: 810800 6362.4571 12253.8657 5030.2956 246.1704 -114101.6240 1591.7646 2.8093 0.0000 35175.0857 -53439.1757 308.1822 -88614.2613 -53250.5841 308.0005 -12055.5676 -28.0548 456086.9061 -14.9840 -12.4602 SMD 810900 -10.6703 -10.4984 2.17183 0 0 -340.644 PRESSURE: 810900 -11664.2 216.959 661.374 216.959 -11565.5 256.703 642.335 268.678 -12872.9 GPRESSURE: 810900 1082.34 228.601 358.839 98.2716 818.191 192.189 408.546 234.94 -768.005 PRESSAVG: 810900 485.723 -45.7005 181.763 -45.7005 603.418 48.2911 160.471 58.436 -1135.84 GPRESSAVG: 810900 493.969 -42.2362 169.927 -41.3004 612.713 40.5651 154.757 48.9858 -1144.54 ENERGY: 810900 6348.8551 12183.0579 5018.7607 236.9311 -114314.9413 1719.1568 2.0057 0.0000 35381.4787 -53424.6952 309.9905 -88806.1739 -53237.9876 308.1171 -12034.1964 377.5088 454688.2879 -15.5651 -12.6184 SMD 811000 -10.5589 -10.6483 2.16322 0 0 -340.115 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 811000 -12048 215.434 827.683 215.434 -12109.9 -151.522 815.865 -138.4 -13678.2 GPRESSURE: 811000 224.298 186.866 594.163 95.7737 -11.0461 -57.6331 627.189 63.529 -1711.02 PRESSAVG: 811000 663.817 -11.889 228.088 -11.889 502.351 124.549 211.605 136.26 -1090.38 GPRESSAVG: 811000 660.972 -4.75622 230.759 -11.9752 499.242 127.13 217.124 131.457 -1092.58 TIMING: 811000 CPU: 18849.1, 0.0230943/step Wall: 18849.1, 0.0230943/step, 33.2879 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 811000 6312.4608 12316.8783 5013.8662 244.1127 -113594.1578 1209.4654 1.5273 0.0000 35092.3453 -53403.5017 307.4573 -88495.8470 -53217.2480 308.5342 -12612.0695 -499.2560 457207.8256 25.2634 22.5452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 811000 WRITING COORDINATES TO DCD FILE AT STEP 811000 WRITING COORDINATES TO RESTART FILE AT STEP 811000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 811000 FINISHED WRITING RESTART VELOCITIES SMD 811100 -10.7355 -10.6072 2.11927 0 0 -337.131 PRESSURE: 811100 -12004.4 78.555 290.535 78.555 -11570.2 -223.746 281.799 -210.119 -13048.5 GPRESSURE: 811100 279.326 151.495 204.673 128.015 866.21 -23.1523 73.5798 -60.6533 -1069.46 PRESSAVG: 811100 530.447 -95.9249 130.075 -95.9249 544.97 106.884 118.055 120.683 -1197.83 GPRESSAVG: 811100 534.559 -101.074 126.87 -99.3128 533.176 110.864 123.746 136.095 -1185.44 ENERGY: 811100 6302.5336 12183.6101 5035.0052 249.8282 -113508.5451 1240.2482 1.7495 0.0000 35087.7720 -53407.7981 307.4172 -88495.5701 -53212.1616 307.5230 -12207.6873 25.3577 457367.7420 -40.8032 -39.2355 SMD 811200 -10.6656 -10.5476 1.50048 0 0 -294.207 PRESSURE: 811200 -11831.3 -47.1912 191.971 -47.1912 -11829 372.786 183.776 383.617 -13470.1 GPRESSURE: 811200 397.534 -74.333 -138.322 -167.124 741.973 318.561 172.941 113.941 -1209.65 PRESSAVG: 811200 499.868 -58.842 185.075 -58.842 554.572 -4.51667 178.484 8.9839 -1107.17 GPRESSAVG: 811200 493.497 -46.6002 194.112 -65.0992 562.952 0.242337 167.412 5.23691 -1112.17 ENERGY: 811200 6392.0406 12299.9153 5051.0987 237.0568 -113705.1282 1398.7350 2.4197 0.0000 35024.0213 -53299.8409 306.8587 -88323.8621 -53107.2391 307.6262 -12376.7674 -23.3819 456026.5918 -17.5753 -18.5750 SMD 811300 -10.3628 -10.8608 1.38235 0 0 -286.069 PRESSURE: 811300 -12302.7 -164.478 377.975 -164.478 -11063.3 263.174 369.301 265.866 -13039.4 GPRESSURE: 811300 319.455 -12.9048 240.486 -193.831 980.487 107.662 157.035 172.923 -1081.38 PRESSAVG: 811300 516.655 -39.8699 112.495 -39.8699 669.441 177.836 104.538 184.053 -1165.85 GPRESSAVG: 811300 515.564 -42.6794 106.708 -31.121 671.605 155.774 98.2616 184.82 -1162.61 ENERGY: 811300 6449.9071 12225.5025 5041.3502 248.2754 -113799.7533 1436.0688 2.5900 0.0000 35137.0825 -53258.9768 307.8493 -88396.0593 -53078.1904 308.1403 -12135.1623 72.8527 456412.3943 6.7492 8.1861 SMD 811400 -10.2722 -10.8738 1.2979 0 0 -280.272 PRESSURE: 811400 -12286.3 -212.429 325.435 -212.429 -11699 255.658 315.748 255.985 -13006.5 GPRESSURE: 811400 200.232 -258.638 316.027 -167.152 548.45 261.558 140.277 210.694 -1125.27 PRESSAVG: 811400 456.464 -121.539 109.134 -121.539 643.473 103.656 97.5687 106.033 -1040.03 GPRESSAVG: 811400 455.323 -132.821 108.968 -113.51 642.567 118.043 115.171 101.551 -1049.19 ENERGY: 811400 6329.6783 12284.7304 5052.9382 256.0791 -113492.0661 1317.0638 1.3558 0.0000 34940.6761 -53309.5445 306.1285 -88250.2206 -53123.1219 307.8142 -12330.6294 -125.5292 458077.2273 19.9689 16.2330 SMD 811500 -10.447 -10.7055 1.31286 0 0 -281.38 PRESSURE: 811500 -12130 167.227 239.027 167.227 -11562.7 289.728 222.318 290.489 -12530.2 GPRESSURE: 811500 276.703 308.184 146.029 158.616 547.62 258.822 283.376 209.661 -676.066 PRESSAVG: 811500 334.931 -29.9108 246.473 -29.9108 658.963 194.552 233.306 196.662 -1041.37 GPRESSAVG: 811500 341.011 -27.0274 247.697 -45.0138 658.662 202.676 233.959 197.092 -1039.95 ENERGY: 811500 6428.7034 12196.5770 5084.1412 270.6525 -113815.6034 1402.1157 1.6473 0.0000 35137.7046 -53294.0617 307.8547 -88431.7663 -53111.3709 307.5193 -12074.2968 49.4193 457746.5726 -15.8251 -13.4248 SMD 811600 -10.4807 -10.4219 1.72435 0 0 -310.04 PRESSURE: 811600 -12040.4 -435.039 -281.941 -435.039 -12146.8 35.5369 -295.576 33.9171 -13151.3 GPRESSURE: 811600 42.0308 -112.189 -188.381 16.6876 -115.572 -122.724 -66.5475 -143.793 -1348.89 PRESSAVG: 811600 458.522 -42.1317 139.234 -42.1317 548.951 128.911 123.031 128.09 -941.463 GPRESSAVG: 811600 450.763 -35.5295 130.261 -32.5214 546.393 118.727 122.984 131.19 -930.204 ENERGY: 811600 6478.1197 12224.8941 5039.4925 253.1619 -113382.3956 1059.7047 1.2766 0.0000 34999.6788 -53326.0674 306.6454 -88325.7462 -53141.7750 307.7826 -12446.1925 -474.1425 458070.4733 22.0034 22.3172 SMD 811700 -10.4482 -10.6982 1.71752 0 0 -309.634 PRESSURE: 811700 -11103.8 -141.494 14.2692 -141.494 -11759.7 353.921 -9.85448 359.197 -13059.6 GPRESSURE: 811700 1087.48 -109.523 22.17 -122.38 621.96 361.536 11.996 326.155 -945.204 PRESSAVG: 811700 376.073 -163.897 37.9279 -163.897 507.527 136.168 17.3412 136.015 -905.335 GPRESSAVG: 811700 379.13 -166.334 37.1149 -163.671 509.693 139.214 26.557 124.025 -910.857 ENERGY: 811700 6343.6436 12177.4643 5015.9208 250.2080 -113537.3532 1249.5432 2.0588 0.0000 35192.3854 -53306.1291 308.3338 -88498.5145 -53124.1910 308.2280 -11974.3798 254.7465 456503.0985 -7.2453 -7.3449 SMD 811800 -10.1688 -10.8775 1.61452 0 0 -302.548 PRESSURE: 811800 -11733.3 30.0263 -141.263 30.0263 -11974.3 -208.765 -170.459 -204.948 -13287.3 GPRESSURE: 811800 524.047 -153.466 -15.2657 3.17295 342.54 -55.0939 -63.9657 4.9588 -1282.15 PRESSAVG: 811800 525.472 -109.722 27.5542 -109.722 523.096 165.222 -1.33965 168.344 -1038.4 GPRESSAVG: 811800 535.874 -119.697 37.3857 -111.988 526.593 164.259 -8.6003 168.536 -1046.79 ENERGY: 811800 6372.5041 12210.4197 5103.3885 249.8340 -113877.1238 1213.6340 3.7076 0.0000 35318.0616 -53405.5744 309.4349 -88723.6359 -53218.7254 308.6452 -12331.6113 -138.5211 455583.4488 3.3889 5.2247 SMD 811900 -10.3532 -10.5381 1.84163 0 0 -318.397 PRESSURE: 811900 -11665.1 102.016 53.6166 102.016 -11822.8 388.546 24.6948 391.655 -12865.4 GPRESSURE: 811900 492.551 2.70419 94.2404 50.9262 636.406 315.523 183.347 371.197 -1067.02 PRESSAVG: 811900 608.757 -36.4396 145.27 -36.4396 558.126 206.914 114.216 213.668 -1090.71 GPRESSAVG: 811900 596.533 -32.8067 143.711 -37.3431 566.046 213.849 103.966 212.786 -1093.44 ENERGY: 811900 6306.4156 12231.9031 4996.8788 234.7371 -113509.3368 1056.2966 3.3627 0.0000 35253.4127 -53426.3304 308.8685 -88679.7430 -53240.6071 307.9298 -12117.7780 20.6456 456198.5865 25.3893 23.0470 SMD 812000 -10.7041 -10.5642 1.70396 0 0 -308.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 812000 -11671.3 -333.365 -13.3308 -333.365 -12312.5 276.061 -40.2749 279.816 -13368.5 GPRESSURE: 812000 405.461 -225.314 -33.8895 -334.154 52.9756 114.513 -96.5335 211.692 -1267.15 PRESSAVG: 812000 543.365 -16.6081 73.989 -16.6081 560.339 115.004 46.7889 115.733 -1087.74 GPRESSAVG: 812000 545.801 -7.15372 75.1658 -20.884 547.837 102.704 62.5272 122.033 -1077.12 TIMING: 812000 CPU: 18872.2, 0.0231288/step Wall: 18872.2, 0.0231288/step, 33.3312 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 812000 6359.8441 12103.7646 5045.3106 251.0471 -113679.1748 1252.9063 2.7030 0.0000 35301.6839 -53361.9152 309.2914 -88663.5991 -53171.4706 307.6497 -12450.8119 -269.5717 456275.7757 5.3201 5.5056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 812000 WRITING COORDINATES TO DCD FILE AT STEP 812000 WRITING COORDINATES TO RESTART FILE AT STEP 812000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 812000 FINISHED WRITING RESTART VELOCITIES SMD 812100 -10.7418 -10.3874 1.57551 0 0 -300.046 PRESSURE: 812100 -11599.1 -49.3633 -169.247 -49.3633 -11621.4 57.4411 -201.215 62.1439 -12460.2 GPRESSURE: 812100 602.612 -41.1908 -56.1318 -82.5148 781.569 7.84971 -54.5162 46.631 -529.978 PRESSAVG: 812100 483.475 -39.1025 -17.8336 -39.1025 569.323 76.1421 -50.8162 80.386 -1069.8 GPRESSAVG: 812100 480.636 -48.8978 -16.1701 -27.793 571.637 70.2744 -60.5833 86.1278 -1068.21 ENERGY: 812100 6434.4768 12187.8992 5101.9160 252.6265 -113958.8151 1441.2050 3.7695 0.0000 35114.8790 -53422.0430 307.6547 -88536.9220 -53243.1643 308.1921 -11893.5661 284.7340 454708.4930 -5.6664 -5.3137 SMD 812200 -11.1159 -10.6328 1.51371 0 0 -295.822 PRESSURE: 812200 -11901.9 284.501 -165.509 284.501 -11932.6 -16.8571 -183.07 -11.6185 -12802.5 GPRESSURE: 812200 412.113 179.642 42.5792 353.029 528.848 -19.1865 71.1105 52.9878 -955.827 PRESSAVG: 812200 459.009 -30.3444 27.9906 -30.3444 408.329 70.5513 3.73757 74.807 -960.375 GPRESSAVG: 812200 458.361 -19.5544 16.6557 -30.8968 407.544 83.3077 10.7746 73.1119 -964.112 ENERGY: 812200 6314.4526 12232.9826 5020.4592 239.6639 -113187.7566 981.6425 1.7508 0.0000 34946.7744 -53450.0306 306.1819 -88396.8050 -53264.7754 307.1304 -12212.3478 -4.9551 457644.1792 -31.0122 -32.7359 LDB: ============= START OF LOAD BALANCING ============== 18921.3 LDB: ============== END OF LOAD BALANCING =============== 18921.3 SMD 812300 -10.5421 -10.346 1.74562 0 0 -312.003 PRESSURE: 812300 -12068.5 -73.1067 -232.411 -73.1067 -11955.3 200.973 -241.011 206.424 -13179.1 GPRESSURE: 812300 490.686 -77.3838 -45.9316 -73.3832 617.624 288.853 27.2337 216.574 -835.717 PRESSAVG: 812300 559.104 -86.8811 81.7824 -86.8811 482.391 122.675 68.689 127.272 -1008.36 GPRESSAVG: 812300 564.55 -87.6264 82.6751 -83.262 479.281 119.539 58.7718 130.468 -1003.32 ENERGY: 812300 6438.6369 12268.4889 5022.8494 244.0030 -113790.4450 1241.0215 1.2696 0.0000 35096.1025 -53478.0731 307.4902 -88574.1757 -53290.5722 307.4155 -12400.9664 90.8641 456864.3231 11.0464 13.5051 LDB: ============= START OF LOAD BALANCING ============== 18923.6 LDB: TIME 18923.6 LOAD: AVG 1.5359 MAX 1.58983 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25287 LDB: TIME 18923.6 LOAD: AVG 1.5359 MAX 1.58983 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25287 LDB: ============== END OF LOAD BALANCING =============== 18923.6 SMD 812400 -10.3121 -10.6119 1.85571 0 0 -319.722 PRESSURE: 812400 -11664.8 -186.765 -101.607 -186.765 -12459.9 135.256 -112.925 149.082 -14042.4 GPRESSURE: 812400 362.203 -60.7479 110.597 -192.931 159.42 -23.5778 115.942 244.972 -1862.59 PRESSAVG: 812400 573.308 -17.9355 68.855 -17.9355 484.773 187.088 57.7463 196.255 -995.418 GPRESSAVG: 812400 567.985 -24.2253 74.8815 -28.4558 484.926 172.912 73.5693 205.837 -1001.62 ENERGY: 812400 6366.6370 12117.2392 5009.9088 244.4162 -113372.7559 1065.2078 1.5136 0.0000 34988.4787 -53579.3545 306.5473 -88567.8331 -53395.5950 306.8205 -12722.3627 -446.9893 457678.5752 20.8876 17.0960 SMD 812500 -10.2809 -10.6482 1.53306 0 0 -297.374 PRESSURE: 812500 -11703.4 -323.802 -86.4282 -323.802 -12012.2 277.683 -110.708 293.343 -13428.7 GPRESSURE: 812500 487.604 -214.403 -107.018 76.0058 470.403 254.137 -99.083 96.2265 -1255.75 PRESSAVG: 812500 556.888 1.4264 162.581 1.4264 441.153 106.643 142.771 124.5 -978.969 GPRESSAVG: 812500 562.437 -1.00734 151.072 3.81437 431.695 114.868 129.197 110.717 -978.603 ENERGY: 812500 6432.0153 12104.7847 5050.1480 232.7182 -113524.5160 1169.6019 4.3799 0.0000 35036.9599 -53493.9080 306.9721 -88530.8680 -53301.1875 306.4311 -12381.4239 -99.2493 457394.2433 6.3571 5.1763 SMD 812600 -10.4548 -10.6756 1.64058 0 0 -304.914 PRESSURE: 812600 -11834.8 -142.11 337.082 -142.11 -12089 -156.501 312.722 -146.708 -12748.1 GPRESSURE: 812600 417.813 -11.0552 265.809 26.6803 453.213 -137.752 104.775 -32.4571 -793.118 PRESSAVG: 812600 563.923 16.452 32.5373 16.452 463.555 84.0092 5.45629 95.3052 -921.819 GPRESSAVG: 812600 555.035 18.9024 38.7105 16.4024 472.03 84.4696 18.7768 105.569 -925.702 ENERGY: 812600 6487.6797 12240.6628 5025.0858 265.6704 -113643.4480 1168.4328 2.9707 0.0000 34945.6630 -53507.2828 306.1722 -88452.9458 -53328.9948 306.6560 -12223.9927 25.9692 457621.8101 35.2195 33.7877 SMD 812700 -10.1247 -10.6956 1.75532 0 0 -312.955 PRESSURE: 812700 -11255.8 -72.5972 411.31 -72.5972 -11114.6 148.863 396.958 145.595 -13155.8 GPRESSURE: 812700 797.011 -223.03 220.17 64.2697 946.411 240.513 191.588 190.235 -999.811 PRESSAVG: 812700 477.378 -23.1396 3.5951 -23.1396 430.256 147.6 -13.4617 150.623 -975.732 GPRESSAVG: 812700 476.425 -15.8177 8.81297 -34.2232 425.761 158.861 -25.6304 141.43 -973.718 ENERGY: 812700 6453.8552 12247.5495 5051.8056 246.6909 -113681.7642 1440.1622 2.7018 0.0000 34833.1685 -53405.8305 305.1866 -88238.9989 -53223.4897 306.8434 -11842.0399 247.8703 456098.3332 -22.6996 -23.8441 SMD 812800 -10.256 -10.7012 1.31307 0 0 -282.298 PRESSURE: 812800 -11516 55.2323 243.004 55.2323 -11198.5 73.0176 229.761 77.5937 -13416 GPRESSURE: 812800 472.167 -34.3367 221.223 154.64 663.635 94.6835 96.5737 134.845 -1222.79 PRESSAVG: 812800 511.583 46.0817 38.5282 46.0817 552.148 138.711 22.8504 138.527 -1003.72 GPRESSAVG: 812800 513.19 26.5191 35.2827 58.8801 551.326 133.523 25.5654 135.895 -1001.71 ENERGY: 812800 6422.6201 12168.3588 5064.8508 242.6850 -113543.6941 1362.9578 1.9354 0.0000 35017.6223 -53262.6639 306.8026 -88280.2862 -53076.9466 307.0790 -12043.4835 -28.9951 457252.0036 20.0028 20.9368 SMD 812900 -10.5857 -10.4145 1.8749 0 0 -321.403 PRESSURE: 812900 -11411.9 -29.5908 -22.0512 -29.5908 -11660.8 485.907 -26.2189 496.918 -12892.1 GPRESSURE: 812900 547.687 34.8348 258.267 60.6425 282.265 449.49 82.2654 566.035 -1111.1 PRESSAVG: 812900 662.443 21.9639 54.3663 21.9639 504.397 147.092 47.309 154.998 -1092.5 GPRESSAVG: 812900 669.565 25.5781 54.4217 18.5379 513.823 150.131 37.8104 158.563 -1087.31 ENERGY: 812900 6334.7738 12311.7184 5067.9809 248.6696 -113415.4099 1157.0163 1.7496 0.0000 35064.6265 -53228.8747 307.2144 -88293.5012 -53042.8609 307.5291 -11988.2819 -93.7155 456332.0807 24.7809 32.0261 SMD 813000 -10.6289 -10.6421 1.47427 0 0 -293.637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 813000 -11047.2 125.202 -62.913 125.202 -11107.5 10.8527 -82.1736 22.8213 -13089 GPRESSURE: 813000 981.3 234.549 18.7599 169.788 1033.55 13.5297 53.2994 79.5145 -815.647 PRESSAVG: 813000 625.815 -7.86632 44.2999 -7.86632 561.817 95.1498 35.0361 105.075 -1207.45 GPRESSAVG: 813000 616.753 7.14561 52.9195 -15.3478 559.024 78.5382 33.5337 112.831 -1207.47 TIMING: 813000 CPU: 18895.5, 0.023338/step Wall: 18895.5, 0.023338/step, 33.6262 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 813000 6345.5397 12229.5870 5105.7351 256.7645 -113666.8888 1266.6057 3.4044 0.0000 35208.0664 -53251.1860 308.4712 -88459.2523 -53064.9225 308.0574 -11747.8679 399.7343 455606.2304 -6.6056 -10.5648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 813000 WRITING COORDINATES TO DCD FILE AT STEP 813000 WRITING COORDINATES TO RESTART FILE AT STEP 813000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 813000 FINISHED WRITING RESTART VELOCITIES SMD 813100 -10.242 -10.7807 1.70557 0 0 -309.777 PRESSURE: 813100 -12172.2 -69.5444 249.75 -69.5444 -12363.5 -10.3583 226.243 -0.330664 -13772.4 GPRESSURE: 813100 214.104 -195.708 161.423 -208.012 114.647 67.7609 125.11 41.3673 -1259.8 PRESSAVG: 813100 459.267 59.4933 155.171 59.4933 663.104 -4.26838 133.245 5.86123 -1042.45 GPRESSAVG: 813100 472.217 57.1129 143.396 61.7845 661.714 9.78855 145.407 2.36105 -1037.83 ENERGY: 813100 6573.5056 12151.0242 5090.5944 240.5121 -113535.5804 1172.5454 3.2060 0.0000 35031.3578 -53272.8350 306.9230 -88304.1927 -53083.0877 308.7587 -12769.3579 -310.3484 456500.9722 26.6408 32.0322 SMD 813200 -10.0454 -10.548 1.97422 0 0 -328.512 PRESSURE: 813200 -11769.7 191.993 158.517 191.993 -11237.3 -3.42657 135.869 14.5345 -13388.7 GPRESSURE: 813200 796.064 10.6421 -22.2369 178.777 1212.04 22.7779 -41.8192 -58.7539 -938.311 PRESSAVG: 813200 398.249 176.677 114.372 176.677 678.096 34.4634 89.4908 51.4969 -1077.19 GPRESSAVG: 813200 395.903 172.291 113.693 179.3 674.478 22.4236 86.8823 49.807 -1081.01 ENERGY: 813200 6449.7787 12137.6029 5129.9883 241.5859 -114056.3429 1643.5380 2.9909 0.0000 35139.2164 -53311.6417 307.8680 -88450.8581 -53131.3881 308.0998 -12131.8894 356.5970 455099.9740 -0.2804 -3.5436 SMD 813300 -10.1438 -10.4857 1.6845 0 0 -308.452 PRESSURE: 813300 -12172.9 47.2365 116.617 47.2365 -11383.6 -307.369 104.87 -296.558 -13187.6 GPRESSURE: 813300 352.53 -235.834 144.164 -30.4685 724.25 -174.294 143.958 -72.6223 -1158.73 PRESSAVG: 813300 466.968 104.416 98.4005 104.416 644.233 -39.4071 80.02 -29.0649 -1048.64 GPRESSAVG: 813300 454.132 95.5488 103.436 109.512 642.431 -30.3197 81.2767 -30.3747 -1059.89 ENERGY: 813300 6521.5749 12290.0749 5103.9403 226.9507 -113650.9815 1378.8278 1.0936 0.0000 34816.1322 -53312.3871 305.0373 -88128.5193 -53130.6640 308.2424 -12248.0337 -27.3177 456313.6830 20.8536 12.2249 SMD 813400 -10.5932 -10.7935 1.62962 0 0 -304.709 PRESSURE: 813400 -12471.7 53.8383 -80.6888 53.8383 -11863.3 -17.963 -84.8835 -14.1794 -12802.9 GPRESSURE: 813400 64.258 -86.0366 155.179 -47.6431 188.521 108.83 17.8987 380.651 -1061.61 PRESSAVG: 813400 378.754 42.4906 -9.42549 42.4906 651.184 -32.8299 -16.4992 -23.6977 -1016.68 GPRESSAVG: 813400 381.306 62.819 -2.09676 29.4729 652.58 -28.4705 -15.3524 -18.999 -1012.5 ENERGY: 813400 6447.8284 12147.3557 5084.8019 266.9700 -113393.8684 1176.8643 1.3384 0.0000 34931.0820 -53337.6277 306.0444 -88268.7096 -53149.7900 307.4141 -12379.2989 -269.6090 458316.6771 4.4180 7.1294 SMD 813500 -10.2073 -10.4162 1.41549 0 0 -289.901 PRESSURE: 813500 -11455.5 242.241 -231.462 242.241 -10908.9 -302.419 -237.38 -311.151 -12926.4 GPRESSURE: 813500 386.585 142.784 32.8466 200.757 621.577 -60.7868 -55.529 -110.54 -883.208 PRESSAVG: 813500 421.809 42.841 88.6558 42.841 656.832 -11.2218 83.7785 -15.9761 -1011.1 GPRESSAVG: 813500 420.007 42.0373 86.984 54.7132 658.133 -18.1874 77.7866 -10.8864 -999.456 ENERGY: 813500 6489.9776 12312.6194 5075.7587 230.3821 -113758.3900 1486.3466 0.9580 0.0000 34918.4015 -53243.9460 305.9333 -88162.3475 -53057.1404 307.7142 -11763.6111 41.6513 458451.4344 22.5130 26.2279 SMD 813600 -10.0454 -10.6219 1.31142 0 0 -282.739 PRESSURE: 813600 -11069.9 -136.665 -214.541 -136.665 -11257.2 33.1503 -224.979 23.267 -12282 GPRESSURE: 813600 912.874 52.7376 -164.821 7.09543 796.689 -24.9923 105.533 62.7596 -381.491 PRESSAVG: 813600 448.523 0.285294 52.9974 0.285294 503.872 -88.5122 45.627 -97.4694 -1012.78 GPRESSAVG: 813600 456.535 -1.17772 48.9146 -4.67853 501.048 -85.9689 46.2292 -101.28 -1019.53 ENERGY: 813600 6368.8393 12180.2583 5041.6457 269.4691 -113941.5928 1526.4162 1.9268 0.0000 35238.5848 -53314.4526 308.7386 -88553.0375 -53127.9821 307.8771 -11536.3647 442.6906 457133.4711 -20.1273 -20.6496 SMD 813700 -10.8543 -10.5296 1.30286 0 0 -282.214 PRESSURE: 813700 -12131.5 -254.487 -233.86 -254.487 -11495.3 -11.9502 -241.558 -12.8801 -13215.5 GPRESSURE: 813700 243.882 -79.8416 91.237 -135.776 613.5 -26.2312 196.684 -48.5361 -1167.82 PRESSAVG: 813700 460.026 -26.5585 153.493 -26.5585 571.697 0.00479391 142.821 -6.18916 -1011.2 GPRESSAVG: 813700 462.082 -32.2035 141.51 -15.4911 591.636 -12.6962 146.903 -10.9183 -1005.1 ENERGY: 813700 6509.7113 12170.6731 5038.3199 258.5702 -113696.5034 1489.9340 2.0868 0.0000 34978.2437 -53248.9644 306.4576 -88227.2081 -53060.1582 307.1852 -12280.7629 -103.4793 456255.2358 6.8405 16.2047 SMD 813800 -10.0484 -10.3496 1.45184 0 0 -292.635 PRESSURE: 813800 -11808.1 -392.233 347.037 -392.233 -11673.6 243.242 332.014 245.332 -13222.4 GPRESSURE: 813800 658.811 -226.664 239.753 -331.433 588.555 39.2257 255.475 46.0279 -1099.76 PRESSAVG: 813800 607.888 -69.5801 214.254 -69.5801 469.876 65.784 202.162 61.7754 -1096.46 GPRESSAVG: 813800 605.699 -75.0985 219.307 -71.4932 458.852 73.5852 205.369 62.4331 -1094.09 ENERGY: 813800 6487.3622 12154.7262 5092.7357 232.8719 -113532.6691 1295.2868 3.2287 0.0000 35058.5504 -53207.9072 307.1612 -88266.4576 -53024.9077 307.9238 -12234.6936 49.2008 456170.0600 -6.2324 -9.8478 SMD 813900 -10.3011 -10.7823 1.76177 0 0 -314.237 PRESSURE: 813900 -12001.8 -174.134 225.28 -174.134 -11961 35.3433 211.633 45.6235 -13152.1 GPRESSURE: 813900 675.172 181.545 -51.103 41.9805 327.556 58.9169 -88.1504 -24.4801 -842.336 PRESSAVG: 813900 623.86 0.436027 167.299 0.436027 576.627 85.9535 160.694 89.2129 -1105.52 GPRESSAVG: 813900 625.173 5.19413 175.604 -3.70535 573.185 89.1363 150.224 81.4742 -1117.87 ENERGY: 813900 6523.9985 12203.8330 5053.6332 249.0795 -113807.8967 1466.4562 1.2840 0.0000 35132.2744 -53177.3379 307.8071 -88309.6123 -52996.7650 309.0922 -12371.6265 53.4639 456698.1418 31.6560 26.8299 SMD 814000 -11.0404 -10.0392 1.04855 0 0 -264.753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 814000 -11999.8 23.3349 446.649 23.3349 -11721.1 103.252 432.913 120.831 -13360.8 GPRESSURE: 814000 353.143 187.823 224.385 74.6607 499.162 73.9732 204.696 173.657 -1311 PRESSAVG: 814000 521.734 55.9047 168.313 55.9047 572.278 -4.14966 157.658 12.603 -1175.85 GPRESSAVG: 814000 514.306 58.4185 168.713 53.4676 578.009 -3.64718 162.601 28.9566 -1172.14 TIMING: 814000 CPU: 18918.6, 0.0231009/step Wall: 18918.6, 0.0231009/step, 33.2781 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 814000 6556.5492 12291.6862 5067.9330 229.9508 -113429.9767 1246.9471 1.2491 0.0000 34866.0765 -53169.5848 305.4749 -88035.6613 -52994.1299 307.9179 -12360.5806 -152.8994 457749.3849 -27.2806 -26.6096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 814000 WRITING COORDINATES TO DCD FILE AT STEP 814000 WRITING COORDINATES TO RESTART FILE AT STEP 814000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 814000 FINISHED WRITING RESTART VELOCITIES SMD 814100 -10.9936 -10.2234 1.49449 0 0 -295.806 PRESSURE: 814100 -11178.4 208.434 172.582 208.434 -11082 -11.5054 151.496 9.34436 -12858.3 GPRESSURE: 814100 804.31 181.453 146.394 231.625 859.893 -76.4838 54.1457 -13.4559 -856.274 PRESSAVG: 814100 604.766 59.27 266.648 59.27 608.488 -13.2999 246.671 7.2003 -1139.57 GPRESSAVG: 814100 604.144 55.9775 259.092 64.946 603.862 -11.5284 249.46 -2.58413 -1139.08 ENERGY: 814100 6424.0986 12155.6230 5074.8687 237.8665 -113582.2193 1401.0715 2.0939 0.0000 35069.5952 -53217.0018 307.2580 -88286.5971 -53031.7439 307.5753 -11706.2196 269.3098 457331.3386 24.5614 22.9761 SMD 814200 -10.3871 -10.773 1.41925 0 0 -290.648 PRESSURE: 814200 -11423.4 -270.646 140.223 -270.646 -10984.6 -157.409 122.106 -141.579 -13385.4 GPRESSURE: 814200 693.539 31.5539 159.982 -48.3777 1070.29 -34.544 79.4689 -73.1744 -1113.95 PRESSAVG: 814200 511.479 -13.8003 174.996 -13.8003 624.36 83.8185 156.844 99.6853 -1140.52 GPRESSAVG: 814200 509.874 -17.9859 181.209 -11.5298 629.561 76.242 154.182 98.3182 -1143.17 ENERGY: 814200 6383.8734 12207.4174 5029.9317 269.2997 -114018.4807 1682.7799 1.9338 0.0000 35297.5703 -53145.6746 309.2554 -88443.2449 -52950.2378 308.4473 -11931.1246 216.6243 456617.4674 -1.5615 -1.2448 SMD 814300 -10.1843 -10.812 1.62709 0 0 -305.158 PRESSURE: 814300 -11506.6 -49.1841 -34.1998 -49.1841 -11219 -189.731 -52.9726 -169.431 -13554.6 GPRESSURE: 814300 641.118 -48.3504 -36.0814 79.619 894.967 -244.698 -50.7417 24.5513 -1286.44 PRESSAVG: 814300 628.725 -33.6182 86.5597 -33.6182 620.323 4.12614 68.087 25.2955 -1185.32 GPRESSAVG: 814300 639.797 -22.6921 88.7241 -36.7657 622.316 17.166 55.3325 27.2995 -1174.87 ENERGY: 814300 6467.5799 12098.3276 5121.5522 250.5983 -113579.3514 1380.7063 3.2230 0.0000 35161.9395 -53095.4246 308.0670 -88257.3641 -52904.3490 308.8958 -12093.4160 83.2160 456992.8376 21.2412 29.0816 SMD 814400 -10.1539 -10.5908 1.98685 0 0 -330.223 PRESSURE: 814400 -11493.3 -152.776 30.8923 -152.776 -11443.6 -35.1043 12.0061 -21.6181 -13077.1 GPRESSURE: 814400 674.595 -19.922 253.578 53.371 729.26 -200.631 19.3721 -194.505 -790.969 PRESSAVG: 814400 615.454 12.7045 166.16 12.7045 523.733 -44.6534 148.257 -32.9728 -1102.86 GPRESSAVG: 814400 617.631 10.7284 162.867 13.2609 523.099 -54.6773 162.409 -38.1612 -1105.73 ENERGY: 814400 6389.2842 12251.8195 5101.6660 244.3136 -113881.4367 1458.5778 4.1513 0.0000 35207.1277 -53224.4966 308.4630 -88431.6243 -53035.0582 309.3921 -12004.6517 204.2955 456220.9992 12.1099 11.6675 SMD 814500 -10.3748 -10.705 1.38501 0 0 -288.478 PRESSURE: 814500 -11801.6 273.787 435.28 273.787 -11686.8 -278.224 411.171 -270.356 -13372.2 GPRESSURE: 814500 615.14 153.257 245.555 166.874 962.915 -28.0534 372.23 -304.456 -721.678 PRESSAVG: 814500 555.716 -54.1277 57.7868 -54.1277 533.034 -126.64 36.361 -116.431 -1123.31 GPRESSAVG: 814500 553.962 -67.2807 70.6749 -56.4453 532.257 -122.643 31.1455 -125.794 -1129.25 ENERGY: 814500 6340.7059 12148.1151 5034.4512 240.9971 -113657.3121 1448.7826 3.4698 0.0000 35174.9362 -53265.8542 308.1809 -88440.7903 -53073.3904 308.7158 -12286.8545 285.4591 457033.1911 -11.5211 -14.3439 SMD 814600 -10.3217 -10.3556 1.66403 0 0 -307.933 PRESSURE: 814600 -12021.3 189.765 -158.886 189.765 -11751.7 24.8622 -173.075 34.6361 -13134.9 GPRESSURE: 814600 590.457 169.387 -113.906 94.4189 731.985 147.534 -30.1175 143.04 -710.575 PRESSAVG: 814600 501.986 11.1046 142.685 11.1046 590.876 -12.1857 124.413 -7.53286 -998.912 GPRESSAVG: 814600 498.393 15.8878 127.741 8.89425 589.946 -11.1401 117.857 1.88905 -1000.09 ENERGY: 814600 6429.3490 12241.9741 5109.8092 227.4498 -113665.2660 1363.8164 3.0080 0.0000 35091.9399 -53197.9196 307.4538 -88289.8595 -53007.0423 307.2039 -12302.6703 203.9556 457348.3747 31.3169 29.4167 SMD 814700 -10.1215 -10.8843 1.47601 0 0 -294.939 PRESSURE: 814700 -11991 260.52 133.135 260.52 -11781.8 86.3574 125.453 91.2657 -13104.2 GPRESSURE: 814700 439.476 331.687 211.635 137.51 452.757 30.2266 332.943 97.4462 -1050.3 PRESSAVG: 814700 512.652 54.2463 43.8591 54.2463 504.691 -21.9744 29.4783 -12.1511 -1083.43 GPRESSAVG: 814700 502.204 61.6568 50.4585 41.9424 496.842 -22.5159 33.2247 -6.91729 -1088.86 ENERGY: 814700 6356.6641 12250.3706 5025.3979 259.7584 -113796.4246 1417.1863 1.5455 0.0000 35270.9823 -53214.5194 309.0224 -88485.5018 -53025.6469 308.1162 -12292.3156 -52.6893 456821.7771 -22.0287 -29.9387 SMD 814800 -9.95252 -10.3979 1.99112 0 0 -330.798 PRESSURE: 814800 -11644 -243.623 -67.5246 -243.623 -11451.7 54.902 -72.7706 48.9181 -13500.3 GPRESSURE: 814800 623.601 -56.0869 -22.2826 -120.933 513.193 146.542 -73.1724 99.7578 -1375.73 PRESSAVG: 814800 512.357 42.882 142.999 42.882 683.705 8.12766 137.691 6.61809 -1224.79 GPRESSAVG: 814800 511.335 46.3457 137.308 46.543 685.063 13.4809 143.705 8.26739 -1215.76 ENERGY: 814800 6502.0981 12226.9742 5075.3213 234.1089 -113377.0315 1214.9936 2.0411 0.0000 34840.2851 -53281.2092 305.2489 -88121.4944 -53102.5415 307.9317 -12198.6709 -79.6462 456848.0459 -9.5752 -6.4536 SMD 814900 -10.3783 -10.9531 2.10581 0 0 -338.836 PRESSURE: 814900 -12003 202.211 217.152 202.211 -11579.4 -23.408 202.225 -28.7082 -13071.8 GPRESSURE: 814900 150.167 43.0685 23.7501 120.097 707.839 117.6 -134.782 64.6652 -1128.85 PRESSAVG: 814900 610.082 31.5933 69.1622 31.5933 603.402 93.3147 57.3076 86.2786 -1144.89 GPRESSAVG: 814900 616.77 25.4083 70.3828 41.9201 612.012 79.7938 47.3868 90.3764 -1154.1 ENERGY: 814900 6524.9302 12110.2887 5095.7824 254.4439 -113962.8194 1414.1404 2.7712 0.0000 35226.2685 -53334.1942 308.6307 -88560.4627 -53146.6689 307.9901 -12218.0645 -90.2816 454607.6423 22.8643 24.8945 SMD 815000 -10.6976 -10.7779 1.88184 0 0 -323.344 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 815000 -11617.3 -14.8371 40.3426 -14.8371 -11556 18.444 19.6749 15.0421 -13622.9 GPRESSURE: 815000 399.657 58.124 49.9818 91.3274 807.661 135.428 -45.8116 40.7616 -1381.68 PRESSAVG: 815000 495.431 53.8063 117.292 53.8063 734.936 99.1925 98.9549 95.2574 -1160.28 GPRESSAVG: 815000 504.465 50.163 123.228 59.953 724.453 109.122 98.7724 85.3106 -1154.15 TIMING: 815000 CPU: 18941.8, 0.0231564/step Wall: 18941.8, 0.0231564/step, 33.3517 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 815000 6455.8710 12207.0631 5072.9139 246.7933 -113904.6380 1411.9013 2.3383 0.0000 35087.1089 -53420.6481 307.4114 -88507.7570 -53234.6806 308.3473 -12265.4043 -58.1196 454879.1506 23.3626 24.9218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 815000 WRITING COORDINATES TO DCD FILE AT STEP 815000 WRITING COORDINATES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART VELOCITIES SMD 815100 -10.7192 -10.7029 1.85665 0 0 -321.664 PRESSURE: 815100 -11064.9 -183.477 291.743 -183.477 -11661 484.762 267.82 487.285 -12979 GPRESSURE: 815100 1212.98 146.469 39.17 -83.7648 1003.36 382.776 328.509 354.438 -713.153 PRESSAVG: 815100 588.231 140.762 55.5094 140.762 543.204 18.5748 36.3137 18.6807 -1196.6 GPRESSAVG: 815100 595.878 141.144 49.5717 128.57 545.023 12.0215 51.078 26.3903 -1185.79 ENERGY: 815100 6381.9533 12186.1499 5075.9081 250.3686 -114162.4626 1749.2825 3.6751 0.0000 35142.5701 -53372.5550 307.8973 -88515.1251 -53188.7880 307.7470 -11901.5898 501.0628 454958.3163 -21.7215 -14.9637 SMD 815200 -10.3199 -10.8103 1.48266 0 0 -295.748 PRESSURE: 815200 -11660.6 80.1716 53.5467 80.1716 -12263.7 140.365 23.4605 148.664 -12980.4 GPRESSURE: 815200 474.449 193.289 12.3709 183.03 144.463 2.41746 -54.8746 28.3243 -984.226 PRESSAVG: 815200 587.567 -14.209 134.977 -14.209 604.25 75.4302 107.794 79.9037 -1068.07 GPRESSAVG: 815200 571.555 -7.25501 134.389 -11.1673 602.545 76.0195 98.8686 77.0284 -1071.48 ENERGY: 815200 6471.9457 12220.0689 5077.1922 247.5548 -113811.4114 1493.4539 2.4933 0.0000 34912.0103 -53386.6925 305.8773 -88298.7027 -53205.0761 307.7327 -12301.5941 -121.7716 456430.7874 41.2493 34.2073 SMD 815300 -10.1522 -10.3242 1.54322 0 0 -300.026 PRESSURE: 815300 -11852.7 -6.79761 -74.6618 -6.79761 -11971.2 -128.326 -111.56 -123.772 -13379.3 GPRESSURE: 815300 503.084 124.025 33.1202 201.728 444.092 -20.6143 3.92069 -170.287 -1149.55 PRESSAVG: 815300 612.826 -15.874 98.1699 -15.874 471.242 68.8407 64.3656 76.8762 -1044.17 GPRESSAVG: 815300 620.182 -24.3482 97.4627 -18.2514 469.648 79.1315 79.7438 72.1829 -1051.44 ENERGY: 815300 6379.0384 12244.4368 5038.4323 259.5032 -113774.5370 1338.6005 3.3401 0.0000 35154.7758 -53356.4099 308.0043 -88511.1856 -53156.5116 307.6583 -12401.0548 -67.4575 456720.1750 13.2993 12.7955 SMD 815400 -9.9119 -10.604 1.41023 0 0 -290.855 PRESSURE: 815400 -11768.4 -492.762 410.089 -492.762 -11421.4 80.9938 397.186 74.519 -13728.3 GPRESSURE: 815400 571.871 -229.05 485.975 -291.573 638.257 199.055 404.669 82.9121 -1253.55 PRESSAVG: 815400 579.061 -14.5841 66.7737 -14.5841 473.267 -15.2964 42.5431 -14.8838 -1052.89 GPRESSAVG: 815400 579.494 -15.3316 60.2627 -24.2335 468.049 -19.3679 31.2633 -9.91516 -1045.82 ENERGY: 815400 6366.4654 12351.6050 5050.8724 246.2611 -113860.6477 1376.5646 1.3488 0.0000 35131.9933 -53335.5370 307.8047 -88467.5303 -53143.5762 307.7251 -12306.0297 -14.4756 456504.5230 -0.1874 0.5751 SMD 815500 -10.5266 -10.6867 1.36059 0 0 -287.475 PRESSURE: 815500 -12161.1 -102.815 286.908 -102.815 -11634.9 -242.737 271.45 -255.05 -13355.4 GPRESSURE: 815500 448.297 277.313 272.87 86.7204 648.867 26.5984 400.375 58.9555 -1132.91 PRESSAVG: 815500 605.215 33.4844 157.677 33.4844 497.443 -45.7382 145.592 -53.9995 -1147.16 GPRESSAVG: 815500 603.881 34.254 155.619 43.9162 509.628 -47.688 152.051 -45.7058 -1152.45 ENERGY: 815500 6465.8751 12235.8701 5098.1881 252.7231 -113921.1789 1413.4570 3.1034 0.0000 35146.3168 -53305.6453 307.9302 -88451.9620 -53124.2749 308.4502 -12383.7899 -11.9151 455869.4294 -14.8356 -12.9794 SMD 815600 -10.6288 -10.6743 1.33316 0 0 -285.639 PRESSURE: 815600 -12048.1 -29.675 27.4484 -29.675 -11815.6 -333.451 21.5388 -342.247 -13719.1 GPRESSURE: 815600 491.974 -9.03491 -96.9171 97.5281 531.659 -141.323 281.511 -129.579 -1261.29 PRESSAVG: 815600 473.506 28.6029 59.0204 28.6029 642.522 4.19078 47.9689 -8.56776 -1075.85 GPRESSAVG: 815600 471.499 36.6092 67.7913 28.3735 642.081 5.59907 45.7667 -15.9661 -1080.18 ENERGY: 815600 6399.8797 12379.0667 5073.6684 258.9289 -113580.5903 1193.4496 1.6196 0.0000 34868.5271 -53405.4502 305.4963 -88273.9773 -53218.6481 308.5144 -12527.6103 -79.2186 456561.0770 13.3911 11.1322 SMD 815700 -10.6104 -10.8466 1.59843 0 0 -304.139 PRESSURE: 815700 -12023.9 -301.02 116.542 -301.02 -11354.1 169.064 113.477 155.067 -13594 GPRESSURE: 815700 449.291 -213.387 79.6187 -254.682 822.156 -34.5824 89.4299 183.658 -1356.33 PRESSAVG: 815700 494.059 -28.0292 119.407 -28.0292 643.697 -74.6852 114.058 -85.8585 -1145.51 GPRESSAVG: 815700 487.836 -41.3399 122.29 -20.1103 643.952 -77.4235 114.928 -91.7158 -1139.32 ENERGY: 815700 6393.0660 12265.4213 5104.4719 265.3062 -113763.9154 1347.4035 1.7270 0.0000 34869.1488 -53517.3706 305.5018 -88386.5195 -53325.9141 307.1686 -12324.0083 -28.2940 455796.5329 -2.5851 -2.5118 SMD 815800 -10.12 -10.7964 1.51712 0 0 -298.56 PRESSURE: 815800 -11833.6 -98.5941 23.7815 -98.5941 -11574.5 115.928 12.5909 114.081 -13361.6 GPRESSURE: 815800 598.387 -155.725 -35.0503 -105.172 715.665 217.264 140.488 79.0994 -1176.77 PRESSAVG: 815800 515.809 -66.3216 94.3292 -66.3216 527.107 11.5212 88.9133 4.05624 -961.464 GPRESSAVG: 815800 519.242 -59.0043 94.6108 -81.1287 520.972 8.40163 86.3917 16.237 -971.122 ENERGY: 815800 6427.9540 12253.0814 5053.3450 255.7640 -113821.4823 1309.1992 1.5817 0.0000 34996.2282 -53524.3286 306.6152 -88520.5568 -53335.9396 306.5130 -12256.5482 45.7624 455178.1775 27.1505 23.0304 SMD 815900 -10.4358 -10.928 1.30507 0 0 -283.896 PRESSURE: 815900 -11844.8 -142.731 -83.4765 -142.731 -11628.4 40.4191 -98.7693 38.9637 -13641.8 GPRESSURE: 815900 341.395 39.1303 -6.50575 -42.0592 540.932 143.698 55.9797 223.262 -1482.03 PRESSAVG: 815900 582.346 -37.2009 12.0304 -37.2009 573.07 22.9137 -2.14822 19.2961 -1128.77 GPRESSAVG: 815900 586.348 -43.3079 -0.370456 -27.8523 576.512 25.4542 -1.62521 17.943 -1123.67 ENERGY: 815900 6399.6668 12183.1268 5027.2481 245.6347 -113980.9699 1229.8235 1.8646 0.0000 35426.0817 -53467.5238 310.3813 -88893.6054 -53277.1686 308.2547 -12371.6901 -199.8994 455263.7114 8.8830 13.0631 SMD 816000 -10.0363 -10.7584 1.30224 0 0 -283.769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 816000 -11168.3 -13.6707 95.9912 -13.6707 -10854.8 -143.904 93.8992 -163.033 -12909.2 GPRESSURE: 816000 955.119 -205.579 80.8473 20.6582 1039.11 66.2188 78.9148 67.2617 -943.433 PRESSAVG: 816000 509.464 19.8466 -3.52069 19.8466 608.928 9.30153 -15.3881 0.45058 -1180.35 GPRESSAVG: 816000 506.758 30.9397 7.35189 3.9952 617.719 11.3175 -21.1148 -3.90727 -1177.75 TIMING: 816000 CPU: 18965, 0.0231813/step Wall: 18965, 0.0231813/step, 33.381 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 816000 6348.1978 12318.8329 5071.0195 250.0756 -113963.6511 1514.0779 2.7386 0.0000 34979.6419 -53479.0669 306.4699 -88458.7088 -53292.3440 308.3284 -11644.1118 350.2646 455927.0816 -20.6511 -17.7562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 816000 WRITING COORDINATES TO DCD FILE AT STEP 816000 WRITING COORDINATES TO RESTART FILE AT STEP 816000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 816000 FINISHED WRITING RESTART VELOCITIES SMD 816100 -10.4918 -10.7527 1.54743 0 0 -300.874 PRESSURE: 816100 -11789 -51.9569 394.474 -51.9569 -11912.1 -183.042 384.041 -203.487 -13696.1 GPRESSURE: 816100 585.065 29.2885 379.027 149.243 513.687 -160.752 377.925 49.0718 -1351.52 PRESSAVG: 816100 548.35 -50.8203 101.471 -50.8203 626.609 36.4737 95.2646 18.6841 -1221.76 GPRESSAVG: 816100 553.684 -49.4097 96.6458 -36.0256 621.533 33.9988 91.0936 20.3724 -1216.35 ENERGY: 816100 6492.0858 12201.1320 5040.7637 236.0550 -113857.8720 1389.4289 2.7230 0.0000 35130.1408 -53365.5429 307.7884 -88495.6837 -53180.1376 307.8386 -12465.7457 -84.2573 455972.3058 -15.5996 -13.7120 SMD 816200 -10.2552 -10.5286 1.36837 0 0 -288.502 PRESSURE: 816200 -11943.4 -370.697 19.6266 -370.697 -11891.4 -156.716 11.4588 -173.846 -13536.8 GPRESSURE: 816200 688.977 -46.6888 191.85 -111.246 672.279 -104.696 38.0358 -279.148 -1144.33 PRESSAVG: 816200 534.715 -58.8473 104.013 -58.8473 592.67 49.1152 92.7066 29.3309 -1128.51 GPRESSAVG: 816200 536.414 -59.4126 105.096 -50.2498 595.536 52.4494 97.7117 19.2271 -1134.22 ENERGY: 816200 6509.0128 12459.1102 5096.6321 230.0029 -113942.9218 1321.7172 1.6045 0.0000 34898.0816 -53426.7605 305.7553 -88324.8421 -53243.6488 307.9579 -12457.1904 72.3076 455840.3921 -0.3739 -0.7575 LDB: ============= START OF LOAD BALANCING ============== 19014 LDB: ============== END OF LOAD BALANCING =============== 19014 SMD 816300 -10.1508 -10.7547 2.09342 0 0 -338.948 PRESSURE: 816300 -12237.5 61.8446 134.821 61.8446 -11847.1 95.2402 132.291 76.9057 -13738.8 GPRESSURE: 816300 384.453 50.5124 292.57 74.9161 610.065 17.3292 189.466 80.5146 -1417.01 PRESSAVG: 816300 463.342 -12.0631 129.27 -12.0631 722.396 9.46881 125.013 -10.8021 -1210.12 GPRESSAVG: 816300 456.18 -21.5915 125.078 -26.6042 728.255 1.00424 131.335 -6.17443 -1215.27 ENERGY: 816300 6408.3191 12130.0296 5003.3984 265.5993 -113930.5126 1399.3195 2.1088 0.0000 35215.7341 -53506.0039 308.5384 -88721.7380 -53319.4475 308.0175 -12607.8094 -140.8312 455447.1913 -8.1269 -10.2779 LDB: ============= START OF LOAD BALANCING ============== 19016.3 LDB: TIME 19016.3 LOAD: AVG 1.5375 MAX 1.57842 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25327 LDB: TIME 19016.4 LOAD: AVG 1.5375 MAX 1.57842 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25327 LDB: ============== END OF LOAD BALANCING =============== 19016.4 SMD 816400 -10.5111 -10.5103 2.25925 0 0 -350.539 PRESSURE: 816400 -12355.7 -305.311 -294.045 -305.311 -11739.1 -92.0821 -284.605 -108.536 -13273.5 GPRESSURE: 816400 78.0924 -108.28 -297.663 -138.477 506.354 -13.3774 76.1133 -18.311 -1293.04 PRESSAVG: 816400 594.895 -52.8494 72.4535 -52.8494 751.85 2.59607 75.8533 -17.0501 -1264.84 GPRESSAVG: 816400 596.408 -46.2396 75.4556 -51.2621 741.508 8.84052 61.602 -15.5167 -1267.05 ENERGY: 816400 6337.7925 12139.6261 5051.5640 231.8382 -113796.5004 1398.2981 1.2095 0.0000 35199.1616 -53437.0104 308.3932 -88636.1719 -53239.5595 308.3783 -12456.0900 -236.1976 456907.1015 27.3012 23.6218 SMD 816500 -11.1267 -10.3281 2.43561 0 0 -362.862 PRESSURE: 816500 -11272.4 -139.189 291.406 -139.189 -11052.9 -321.925 294.688 -341.824 -12656.7 GPRESSURE: 816500 1034.13 -83.8372 360.662 -110.05 1006.34 -33.4564 376.854 -317.654 -556.948 PRESSAVG: 816500 513.697 -24.125 134.048 -24.125 636.654 -56.1354 144.482 -71.2396 -1133.95 GPRESSAVG: 816500 507.557 -23.6946 131.986 -21.431 636.019 -56.84 147.148 -64.4834 -1130.84 ENERGY: 816500 6442.4047 12144.0803 5017.8988 244.9774 -114166.0055 1715.0672 1.5907 0.0000 35224.9291 -53375.0573 308.6189 -88599.9864 -53184.8081 308.0163 -11660.6511 494.5079 455446.2175 5.4677 4.2446 SMD 816600 -10.6631 -10.1972 2.32816 0 0 -355.466 PRESSURE: 816600 -11237.9 -113.834 -20.2014 -113.834 -11407.5 -183.968 -17.733 -196.523 -13290.4 GPRESSURE: 816600 1076.93 125.749 117.928 18.5706 672.889 142.544 104.199 -115.308 -1274.68 PRESSAVG: 816600 506.975 19.9691 196.58 19.9691 647.004 -108.541 198.952 -126.035 -1125.75 GPRESSAVG: 816600 518.283 22.0163 195.043 20.5348 645.749 -114 205.776 -139.553 -1125.16 ENERGY: 816600 6447.3661 12343.5154 5080.7771 240.8777 -114129.2236 1647.2600 0.8275 0.0000 35074.9518 -53293.6480 307.3049 -88368.5998 -53108.2890 308.4656 -11978.6090 158.3805 455911.5574 9.4083 12.9557 SMD 816700 -9.73212 -10.4566 1.94008 0 0 -328.572 PRESSURE: 816700 -11439.6 -448.434 115.598 -448.434 -11380 -226.255 120.224 -243.489 -12886.1 GPRESSURE: 816700 722.649 -230.629 76.1397 -246.153 779.522 -110.816 226.877 -195.369 -908.992 PRESSAVG: 816700 570.734 1.92648 144.32 1.92648 608.666 -208.639 145.708 -218.717 -1190.16 GPRESSAVG: 816700 571.785 -4.68389 147.589 6.19702 617.961 -209.39 143.275 -213.733 -1191.15 ENERGY: 816700 6498.5512 12336.7537 5092.8635 242.8680 -114104.1756 1557.7354 0.6381 0.0000 35134.9877 -53239.7780 307.8309 -88374.7657 -53052.8487 308.9409 -11901.9033 197.7263 455508.3869 -3.5868 -0.4671 SMD 816800 -10.041 -10.2724 1.88145 0 0 -324.568 PRESSURE: 816800 -11628.8 -391.023 227.326 -391.023 -11992.4 -114.392 227.602 -115.045 -13240.1 GPRESSURE: 816800 827.671 -185.906 206.214 -188.376 435.392 140.011 172.067 -35.536 -1262.04 PRESSAVG: 816800 591.909 -55.1151 141.287 -55.1151 603.008 -63.0798 142.126 -69.8051 -1245.02 GPRESSAVG: 816800 593.063 -50.1751 133.901 -70.4094 603.905 -56.9042 137.725 -63.1164 -1248.01 ENERGY: 816800 6385.9670 12268.3841 5062.3002 241.8214 -113950.2052 1401.7889 0.2138 0.0000 35407.0428 -53182.6870 310.2145 -88589.7298 -52992.3290 309.5602 -12287.0938 0.3426 455915.3768 -16.7013 -17.0129 SMD 816900 -10.3086 -10.451 1.92361 0 0 -327.567 PRESSURE: 816900 -12249.8 -87.6492 269.161 -87.6492 -11826.4 -285.33 265.383 -284.115 -13075.8 GPRESSURE: 816900 428.68 29.4565 190.095 239.482 656.139 -64.6615 297.277 -118.636 -1061.51 PRESSAVG: 816900 579.252 16.8665 26.8698 16.8665 607.344 3.0417 23.7947 5.31594 -1151.2 GPRESSAVG: 816900 576.842 14.1632 44.1098 30.0485 604.907 0.830143 21.2383 5.60554 -1145.98 ENERGY: 816900 6546.2372 12338.3668 5109.0710 230.2736 -113905.8755 1470.9023 0.4516 0.0000 35045.9325 -53164.6405 307.0507 -88210.5730 -52981.9496 309.3545 -12383.9865 7.7679 456087.1160 11.7980 11.9230 SMD 817000 -9.8997 -10.6033 1.75248 0 0 -315.746 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 817000 -11879 214.773 -197.071 214.773 -11637.1 -469.669 -196.367 -477.663 -13757.9 GPRESSURE: 817000 373.954 225.152 -215.599 119.106 621.632 -317.02 -202.292 -170.297 -1211.6 PRESSAVG: 817000 542.952 1.16422 8.84936 1.16422 597.651 106.314 6.04266 104.545 -1161.79 GPRESSAVG: 817000 544.523 -0.609054 4.668 0.948606 587.794 111.659 14.0322 87.833 -1160.92 TIMING: 817000 CPU: 18988.2, 0.0231908/step Wall: 18988.2, 0.0231908/step, 33.3883 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 817000 6323.3275 12258.4748 5059.8984 247.3228 -113764.8999 1293.0570 0.5864 0.0000 35448.4319 -53133.8010 310.5771 -88582.2329 -52938.3009 309.2697 -12424.6509 -72.0050 456727.9265 -7.0615 -9.5356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 817000 WRITING COORDINATES TO DCD FILE AT STEP 817000 WRITING COORDINATES TO RESTART FILE AT STEP 817000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 817000 FINISHED WRITING RESTART VELOCITIES SMD 817100 -10.4023 -10.5321 1.83778 0 0 -321.742 PRESSURE: 817100 -11590.4 176.413 116.79 176.413 -11458.3 10.7076 110.487 18.3082 -13375.9 GPRESSURE: 817100 615.308 10.1118 119.355 49.1741 619.248 226.323 75.8428 5.89157 -1014.81 PRESSAVG: 817100 523.285 -59.995 39.145 -59.995 734.645 41.9066 34.2245 44.2005 -1151 GPRESSAVG: 817100 520.952 -65.997 43.756 -68.5643 735.881 27.7685 36.4508 57.5489 -1152.47 ENERGY: 817100 6442.7111 12367.6440 5021.3619 239.2028 -113767.5882 1276.1572 0.6316 0.0000 35245.5288 -53174.3507 308.7994 -88419.8796 -52990.5880 308.8574 -12141.5428 73.2491 455668.6498 35.6430 34.7874 SMD 817200 -10.2651 -10.4681 2.11933 0 0 -341.373 PRESSURE: 817200 -11679.6 -180.404 349.795 -180.404 -10960.8 68.9486 344.098 63.8747 -13593.6 GPRESSURE: 817200 640.305 -164.792 314.936 -88.7559 1178.41 -20.9943 478.86 -22.5714 -1094.73 PRESSAVG: 817200 383.255 -17.7505 174.795 -17.7505 812.329 32.0083 171.397 35.2133 -1329.11 GPRESSAVG: 817200 377.543 -15.8316 158.611 -14.9058 820.564 35.0163 169.268 12.4557 -1326.04 ENERGY: 817200 6410.4239 12250.7468 5057.7473 249.7273 -114143.7727 1636.5743 0.5734 0.0000 35340.1254 -53197.8542 309.6282 -88537.9797 -53011.5147 309.0000 -12077.9950 241.3287 455928.5332 -44.5099 -42.6450 SMD 817300 -10.5225 -10.6137 1.8705 0 0 -324.154 PRESSURE: 817300 -11721.4 198.136 -71.0413 198.136 -11226.6 -149.056 -69.5611 -159.234 -12968.8 GPRESSURE: 817300 639.22 222.963 -32.2372 13.6717 796.713 -134.173 -86.9869 -229.767 -952.536 PRESSAVG: 817300 461.294 -51.2454 148.753 -51.2454 820.699 2.59708 147.572 -1.59793 -1289.73 GPRESSAVG: 817300 463.595 -44.3027 157.367 -45.1343 817.192 2.25091 141.851 17.1066 -1291.35 ENERGY: 817300 6403.3215 12258.7932 5053.4118 260.9940 -113771.0303 1219.0959 0.7461 0.0000 35399.4819 -53175.1860 310.1482 -88574.6679 -52982.7386 309.1459 -11972.2739 161.1321 457034.7247 -2.5773 -3.5209 SMD 817400 -10.8518 -10.5986 1.49876 0 0 -298.396 PRESSURE: 817400 -12107.8 -78.6284 141.898 -78.6284 -11470.2 148.349 145.004 125.053 -13304.3 GPRESSURE: 817400 405.155 -8.9783 184.769 -269.177 725.855 -49.8317 134.305 -38.321 -1204.98 PRESSAVG: 817400 457.46 -108.608 115.788 -108.608 714.948 67.7847 116.709 53.1667 -1150.13 GPRESSAVG: 817400 454.984 -102.637 106.926 -114.176 715.706 71.7376 125.792 52.5341 -1149.57 ENERGY: 817400 6428.8279 12139.0114 5046.0996 257.9466 -113873.5695 1428.8815 1.9523 0.0000 35370.5584 -53200.2917 309.8948 -88570.8501 -53019.6418 309.0217 -12294.1296 -24.6551 455747.4859 7.4259 7.0415 SMD 817500 -10.8584 -10.5018 1.76334 0 0 -316.848 PRESSURE: 817500 -12114 -122.114 378.243 -122.114 -11609.2 18.6849 376.164 -15.2348 -12793 GPRESSURE: 817500 711.095 -125.962 337.539 -231.006 570.811 -9.84951 135.552 59.9029 -716.512 PRESSAVG: 817500 442.568 52.2196 134.899 52.2196 704.3 48.1485 134.542 20.3029 -1166.2 GPRESSAVG: 817500 452.933 47.4945 142.094 55.0943 698.117 44.3246 131.332 24.931 -1164.72 ENERGY: 817500 6473.6078 12348.2991 5059.1161 261.5966 -113978.0139 1408.2988 3.8603 0.0000 35262.5747 -53160.6605 308.9487 -88423.2353 -52972.8668 308.9607 -12172.0926 188.4647 455837.3335 -6.4447 -4.5561 SMD 817600 -10.5441 -10.4001 1.78365 0 0 -318.329 PRESSURE: 817600 -12701.9 148.27 76.4845 148.27 -11627.3 -222.509 85.4465 -244.276 -13636.1 GPRESSURE: 817600 -73.987 257.761 106.773 227.037 391.991 -374.002 135.482 -202.118 -1523.03 PRESSAVG: 817600 561.862 22.1752 182.662 22.1752 766.627 -23.1379 183.165 -51.6941 -1270.43 GPRESSAVG: 817600 555.406 11.638 182.986 19.9855 775.377 -20.7431 182.45 -56.1289 -1271.96 ENERGY: 817600 6415.3853 12212.6591 5117.7601 268.7708 -113820.5695 1405.0929 2.1935 0.0000 35264.9722 -53133.7356 308.9698 -88398.7078 -52948.9887 309.4773 -12655.1051 -401.6739 456164.1749 19.3538 19.6089 SMD 817700 -10.2016 -10.4733 1.33946 0 0 -287.536 PRESSURE: 817700 -12259.2 -119.07 343.549 -119.07 -11625.3 133.004 347.076 120.132 -13172.6 GPRESSURE: 817700 400.212 -75.1099 177.848 76.6431 644.945 115.062 176.251 -72.3409 -1000.68 PRESSAVG: 817700 361.225 -15.5762 49.9379 -15.5762 699.026 24.3476 55.0927 8.80895 -1171.33 GPRESSAVG: 817700 361.827 -2.70505 55.5288 -20.9056 693.739 27.1048 48.5776 9.55907 -1174.58 ENERGY: 817700 6464.5955 12305.6150 5130.4347 251.1340 -113895.6919 1332.8618 1.2751 0.0000 35332.6142 -53077.1615 309.5624 -88409.7757 -52899.4534 309.9716 -12352.3591 14.8244 456271.9708 -37.0269 -39.6709 SMD 817800 -10.2686 -10.6642 1.96892 0 0 -331.339 PRESSURE: 817800 -12137.3 209.751 302.646 209.751 -11568.9 170.492 306.993 158.637 -13129.9 GPRESSURE: 817800 703.974 145.735 228.234 174.323 786.045 132.997 90.4956 133.99 -786.072 PRESSAVG: 817800 430.723 -5.68877 145.338 -5.68877 599.606 48.1993 150.692 33.8903 -995.19 GPRESSAVG: 817800 428.008 -18.651 143.294 7.57009 600.07 46.7847 147.651 26.2715 -987.175 ENERGY: 817800 6394.7160 12357.1361 5149.6628 252.6411 -113993.7586 1587.0111 1.0943 0.0000 35139.0354 -53112.4618 307.8664 -88251.4972 -52921.4863 309.3338 -12278.6890 234.6487 456617.8248 11.7131 13.6342 SMD 817900 -10.3483 -10.792 1.40703 0 0 -292.369 PRESSURE: 817900 -12270 -37.062 56.2458 -37.062 -11746.1 -171.506 60.1859 -186.67 -14026.8 GPRESSURE: 817900 31.2414 98.6751 0.302631 42.8477 476.991 -183.025 127.24 -208.204 -1687 PRESSAVG: 817900 495.373 -4.4877 127.343 -4.4877 726.29 -17.7776 130.943 -30.9449 -1215.21 GPRESSAVG: 817900 494.633 4.66214 130.745 -19.7936 717.225 -25.4999 149.464 -27.4231 -1208.89 ENERGY: 817900 6439.9324 12300.4346 5087.0626 252.6581 -113994.0680 1486.2530 1.1722 0.0000 35337.0054 -53089.5496 309.6009 -88426.5550 -52900.9360 309.4051 -12680.9725 -392.9220 456908.2023 2.1508 0.9886 SMD 818000 -10.0136 -10.5171 1.75722 0 0 -316.77 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 818000 -11547.2 -71.934 110.608 -71.934 -10866.6 161.723 118.101 151.602 -12708.5 GPRESSURE: 818000 829.175 117.86 104.254 76.75 1203.46 148.015 47.8383 306.336 -534.6 PRESSAVG: 818000 371.183 -133.375 61.6689 -133.375 823.199 -80.1364 68.8137 -95.97 -1241.54 GPRESSAVG: 818000 375.562 -131.845 57.0258 -134.205 821.016 -61.1745 60.0818 -98.9424 -1245.21 TIMING: 818000 CPU: 19011.3, 0.0231123/step Wall: 19011.3, 0.0231123/step, 33.2689 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 818000 6359.9774 12294.6243 5098.1701 241.9529 -113936.2177 1666.5799 0.8445 0.0000 35272.1715 -53001.8972 309.0328 -88274.0686 -52823.8493 309.1399 -11707.4504 499.3443 456514.8022 -15.7182 -16.2109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 818000 WRITING COORDINATES TO DCD FILE AT STEP 818000 WRITING COORDINATES TO RESTART FILE AT STEP 818000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 818000 FINISHED WRITING RESTART VELOCITIES SMD 818100 -9.90014 -10.6471 1.83113 0 0 -321.974 PRESSURE: 818100 -12207.2 -15.2891 46.3698 -15.2891 -11343.1 -63.1439 49.2679 -87.4471 -13654.6 GPRESSURE: 818100 260.639 5.60347 -37.5174 148.723 699.039 101.163 -117.441 47.3626 -1432 PRESSAVG: 818100 345.733 -1.6886 47.4123 -1.6886 885.03 77.928 53.6566 62.8854 -1239.18 GPRESSAVG: 818100 341.979 -3.39684 48.2015 5.54324 898.939 74.9941 58.817 72.508 -1245.16 ENERGY: 818100 6430.3460 12415.9088 5152.1192 247.8422 -113693.9829 1375.2167 1.8684 0.0000 35022.5128 -53048.1689 306.8455 -88070.6816 -52863.2670 308.9959 -12401.6167 -157.4407 456997.0007 -2.8042 -1.4155 SMD 818200 -10.4863 -10.8465 1.77759 0 0 -318.324 PRESSURE: 818200 -12224.2 -421.503 137.668 -421.503 -11168.2 -24.4994 136.911 -46.3929 -13920 GPRESSURE: 818200 219.903 -101.577 477.25 -19.9918 693.029 20.6805 374.163 -79.0186 -1621.8 PRESSAVG: 818200 333.24 -120.654 138.093 -120.654 810.281 25.4279 136.967 7.33592 -1140.3 GPRESSAVG: 818200 339.999 -122.206 150.208 -117.243 800.623 12.249 140.623 10.1971 -1139.26 ENERGY: 818200 6472.0874 12398.6951 5099.0823 243.4225 -113679.1010 1332.8377 2.8548 0.0000 35118.1356 -53011.9857 307.6833 -88130.1213 -52827.3451 308.9565 -12437.4630 -236.2900 455935.6573 1.0748 0.4542 SMD 818300 -10.1949 -10.8671 1.54013 0 0 -301.895 PRESSURE: 818300 -11247.2 -16.1001 196.72 -16.1001 -11049 5.99627 198.919 -2.75495 -13159.2 GPRESSURE: 818300 974.661 23.1332 319.127 144.583 948.174 136.29 314.545 241.12 -1154.8 PRESSAVG: 818300 479.868 -41.2842 96.8649 -41.2842 679.324 -52.8476 99.0481 -68.9827 -1125.54 GPRESSAVG: 818300 471.201 -33.3636 85.3969 -47.831 690.376 -51.5246 93.7455 -72.5278 -1123.25 ENERGY: 818300 6420.3148 12333.8395 5042.8057 234.5411 -113577.9507 1261.1804 2.7380 0.0000 35311.7265 -52970.8048 309.3794 -88282.5313 -52786.6016 309.2861 -11818.4642 256.0110 456747.3380 11.2171 12.7752 SMD 818400 -9.98706 -10.605 1.63736 0 0 -308.72 PRESSURE: 818400 -11877.2 37.5835 -26.1616 37.5835 -11293 108.901 -22.7318 110.634 -13302 GPRESSURE: 818400 562.048 -135.542 221.773 -33.2811 835.95 2.40617 8.39902 62.243 -1243.54 PRESSAVG: 818400 420.536 -20.7313 109.975 -20.7313 609.277 91.734 116.704 85.1978 -1089.38 GPRESSAVG: 818400 428.532 -24.0031 108.508 -10.936 609.006 94.1735 115.062 93.4624 -1090.86 ENERGY: 818400 6406.8851 12194.6167 5048.4853 243.8893 -113667.4868 1452.5952 1.5821 0.0000 35320.1849 -52999.2481 309.4535 -88319.4330 -52805.6499 309.3072 -12157.4049 51.4870 457155.9278 -19.8564 -17.7750 SMD 818500 -9.92033 -10.735 1.36941 0 0 -290.173 PRESSURE: 818500 -12134.6 -153.552 -76.0569 -153.552 -11540.8 14.0459 -72.5438 17.7324 -13861.4 GPRESSURE: 818500 472.113 186.939 -237.92 -199.332 687.917 -38.6726 -155.584 94.3682 -1545.77 PRESSAVG: 818500 492.955 -50.4188 120.168 -50.4188 637.738 33.5642 119.685 37.0839 -1136.23 GPRESSAVG: 818500 493.859 -61.7492 109.479 -65.1041 629.476 41.435 114.341 30.4282 -1134.51 ENERGY: 818500 6442.0096 12242.1844 5082.8155 248.1594 -113947.5451 1378.1407 1.1993 0.0000 35499.3445 -53053.6917 311.0232 -88553.0362 -52864.5751 309.5459 -12512.2623 -128.5801 455865.5313 -1.8455 -3.7262 SMD 818600 -10.1942 -10.5709 1.5807 0 0 -304.923 PRESSURE: 818600 -11951.6 -195.016 259.214 -195.016 -11387.2 -62.4555 255.753 -61.5261 -13161.6 GPRESSURE: 818600 615.073 -149.138 212.181 -156.055 974.595 19.1763 16.7526 -184.99 -962.896 PRESSAVG: 818600 537.358 -43.7266 188.346 -43.7266 688.789 114.31 187.844 114.615 -1189.9 GPRESSAVG: 818600 533.927 -30.7247 187.167 -46.2742 695.316 112.457 189.421 112.49 -1193.03 ENERGY: 818600 6437.3813 12366.1811 5075.1145 244.6894 -113998.0566 1629.9469 1.0536 0.0000 35167.7998 -53075.8901 308.1184 -88243.6898 -52889.2183 309.6441 -12166.7913 208.9241 454730.5820 12.0814 12.0715 SMD 818700 -10.0324 -10.8122 1.51446 0 0 -300.39 PRESSURE: 818700 -12029 56.793 482.308 56.793 -11648.8 108.503 475.756 112.05 -13065.5 GPRESSURE: 818700 491.829 56.5069 235.124 36.6788 447.752 156.555 38.4657 77.7544 -1107 PRESSAVG: 818700 544.988 0.847967 155.122 0.847967 618.371 119.516 145.98 125.151 -1110.66 GPRESSAVG: 818700 550.07 -4.02013 165.923 9.01432 613.548 104.066 145.684 125.322 -1117.62 ENERGY: 818700 6391.4454 12131.8561 5093.6066 250.6366 -113596.6378 1304.0757 1.4718 0.0000 35317.6819 -53105.8637 309.4316 -88423.5455 -52920.0312 309.4397 -12247.7513 -55.8078 455939.1509 17.5671 15.3322 SMD 818800 -9.84723 -10.4719 1.30091 0 0 -285.622 PRESSURE: 818800 -11288.3 11.5948 712.854 11.5948 -11068.5 448.972 709.15 444.549 -11760 GPRESSURE: 818800 1155.69 158.927 211.229 87.0692 867.991 124.842 461.93 289.184 -230.596 PRESSAVG: 818800 492.619 34.5564 157.896 34.5564 631.284 171.568 158.073 168.538 -1057.36 GPRESSAVG: 818800 487.271 29.3576 161.194 37.4009 635.606 186.431 165.674 173.519 -1052.86 ENERGY: 818800 6326.1343 12469.7064 5046.8408 262.9264 -113750.4439 1357.1505 2.1097 0.0000 35387.3340 -52898.2419 310.0418 -88285.5759 -52711.0269 309.9220 -11372.2488 597.6946 454332.1645 22.1798 23.3389 SMD 818900 -10.0586 -10.7316 1.11193 0 0 -272.561 PRESSURE: 818900 -11732.4 197.346 52.2317 197.346 -12009.1 528.564 59.0683 516.921 -12714.3 GPRESSURE: 818900 792.426 -13.0393 9.18993 41.3808 307.892 434.264 139.951 228.351 -940.079 PRESSAVG: 818900 505.59 139.366 149.274 139.366 470.507 244.545 152.623 235.117 -991.136 GPRESSAVG: 818900 506.998 133.509 152.226 135.954 473.49 242.392 153.435 225.488 -995.477 ENERGY: 818900 6439.8232 12286.1650 5113.2064 239.8744 -113565.8074 1248.7075 2.8693 0.0000 35286.7703 -52948.3914 309.1607 -88235.1617 -52758.9920 309.5892 -12151.9296 53.4130 455051.2729 -5.0129 -4.9964 SMD 819000 -9.9774 -10.701 1.22269 0 0 -280.326 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 819000 -11467.4 120.44 399.413 120.44 -11902.3 8.71239 405.854 8.66585 -13057.5 GPRESSURE: 819000 628.737 120.833 349.813 162.808 347.964 113.619 324.588 -0.643985 -1292.58 PRESSAVG: 819000 489.315 -8.02366 141.46 -8.02366 613.638 81.6104 147.136 74.1729 -1020.84 GPRESSAVG: 819000 487.436 -1.49897 135.056 -1.33443 618.023 78.6529 151.396 81.7667 -1018.03 TIMING: 819000 CPU: 19034.5, 0.0232182/step Wall: 19034.5, 0.0232182/step, 33.4149 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 819000 6403.7648 12452.1490 5055.0727 259.7725 -113604.9454 1286.7018 0.9736 0.0000 35086.3179 -53060.1930 307.4045 -88146.5110 -52868.9716 309.7746 -12142.3949 -105.2919 456432.6838 27.3718 29.1433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 819000 WRITING COORDINATES TO DCD FILE AT STEP 819000 WRITING COORDINATES TO RESTART FILE AT STEP 819000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 819000 FINISHED WRITING RESTART VELOCITIES SMD 819100 -10.1097 -10.8615 1.5433 0 0 -302.671 PRESSURE: 819100 -11628.1 296.004 156.906 296.004 -11395.1 -43.5513 155.971 -40.6852 -13092.1 GPRESSURE: 819100 365.633 91.1549 176.277 173.363 855.822 99.7441 209.427 41.6773 -816.873 PRESSAVG: 819100 504.499 11.9955 180.026 11.9955 546.921 59.5957 183.175 57.698 -1025.97 GPRESSAVG: 819100 501.908 15.0891 183.837 6.347 537.61 64.0537 172.333 60.9434 -1023.69 ENERGY: 819100 6329.7296 12331.9087 5076.5567 257.1301 -113763.2842 1369.3383 2.2469 0.0000 35351.9459 -53044.4280 309.7318 -88396.3739 -52858.9726 310.0007 -12038.4698 134.8607 456080.3355 8.4831 5.2766 SMD 819200 -10.02 -10.8315 1.65927 0 0 -310.799 PRESSURE: 819200 -11829.2 26.8698 83.7312 26.8698 -11883.9 -35.8948 84.266 -34.8807 -13450.2 GPRESSURE: 819200 504.956 -24.4394 176.82 -134.556 662.339 -125.285 68.5369 59.309 -1108.35 PRESSAVG: 819200 545.695 87.6582 176.609 87.6582 590.432 90.9468 175.393 89.7316 -1181.51 GPRESSAVG: 819200 547.053 80.2491 180.609 87.7799 597.163 87.0948 165.956 79.8169 -1176.24 ENERGY: 819200 6310.6258 12381.9130 5114.6383 265.7264 -113572.6488 1411.8119 1.8123 0.0000 35056.1625 -53029.9587 307.1403 -88086.1212 -52842.6684 309.8195 -12387.7757 19.6465 456586.9114 -15.1289 -10.6763 SMD 819300 -10.1427 -10.9231 1.53676 0 0 -302.356 PRESSURE: 819300 -11862.6 134.909 325.669 134.909 -11388 -31.8303 327.132 -39.2655 -12707.8 GPRESSURE: 819300 445.897 -46.0908 263.141 22.9957 1049.07 157.989 208.426 101.459 -625.205 PRESSAVG: 819300 458.233 91.4534 100.308 91.4534 575.289 -24.8096 103.699 -25.4208 -1037.63 GPRESSAVG: 819300 461.222 96.6227 86.1025 87.4626 573.081 -34.1116 110.096 -21.2069 -1041.03 ENERGY: 819300 6393.4169 12349.3928 5118.8168 277.0040 -113786.0433 1420.2380 1.4709 0.0000 35143.3745 -53082.3295 307.9044 -88225.7040 -52898.7931 308.4384 -11986.1236 289.9190 456676.2590 -1.3699 -2.2422 SMD 819400 -10.2012 -10.8378 1.62636 0 0 -308.651 PRESSURE: 819400 -11763.6 198.199 297.884 198.199 -11520.7 158.159 285.997 157.541 -13211 GPRESSURE: 819400 181.739 84.1075 168.646 34.0208 801.568 17.4676 44.2506 94.9499 -1250.4 PRESSAVG: 819400 462.721 118.806 175.698 118.806 658.563 125.526 169.532 123.251 -1119.66 GPRESSAVG: 819400 455.767 113.427 179.217 120.061 650.964 141.606 171.901 121.874 -1128.56 ENERGY: 819400 6288.5328 12351.2878 5127.3502 248.7541 -113691.5799 1397.2037 1.5149 0.0000 35228.1825 -53048.7540 308.6474 -88276.9365 -52863.3026 309.0621 -12165.0942 -89.0316 457140.0462 0.5422 -7.2765 SMD 819500 -10.0739 -10.8209 1.50957 0 0 -300.606 PRESSURE: 819500 -11780.1 363.948 249.606 363.948 -10952.1 178.802 242.573 179.036 -13519.9 GPRESSURE: 819500 442.895 241.99 246.545 313.647 892.481 201.621 266.704 76.1807 -1293.79 PRESSAVG: 819500 483.015 59.9835 102.362 59.9835 724.355 144.332 97.4655 137.117 -1142.19 GPRESSAVG: 819500 485.762 60.2062 114.69 62.2809 731.835 132.679 108.251 138.835 -1130.08 ENERGY: 819500 6325.4187 12313.7282 5082.7124 260.2008 -113744.0383 1455.8301 1.8797 0.0000 35315.7748 -52988.4937 309.4149 -88304.2685 -52798.9151 309.4384 -12084.0507 13.8619 456487.4714 21.7256 29.1721 SMD 819600 -10.101 -10.6043 1.48717 0 0 -299.119 PRESSURE: 819600 -11357 246.718 50.2554 246.718 -11440.6 57.7377 42.96 51.3385 -13231.8 GPRESSURE: 819600 567.389 205.614 121.601 339.06 617.402 128.735 138.613 64.6974 -1290.62 PRESSAVG: 819600 459.185 189.933 125.038 189.933 669.848 163.283 120.944 159.886 -1159 GPRESSAVG: 819600 460.51 204.042 122.32 187.954 670.976 169.245 117.436 145.034 -1161.92 ENERGY: 819600 6316.0230 12345.2467 5078.3074 250.2919 -113477.7714 1328.9835 2.3841 0.0000 35206.8230 -52949.7118 308.4603 -88156.5349 -52768.8190 309.5441 -12009.8254 -35.2765 456221.4173 -9.9879 -10.1460 SMD 819700 -9.93759 -10.6636 1.72502 0 0 -315.714 PRESSURE: 819700 -11722.8 348.715 37.1472 348.715 -11447.2 254.353 22.4506 245.909 -12697.6 GPRESSURE: 819700 464.394 196.698 15.2924 258.868 883.414 193.159 9.98144 315.171 -717.664 PRESSAVG: 819700 396.059 70.6584 127.118 70.6584 639.234 128.534 115.925 122.881 -1073.34 GPRESSAVG: 819700 399.377 60.4083 134.094 72.1604 631.918 126.62 117.593 128.844 -1074.29 ENERGY: 819700 6385.5732 12219.6294 5108.7876 262.8416 -113496.5921 1246.0020 2.6101 0.0000 35332.1360 -52939.0121 309.5582 -88271.1481 -52755.2143 308.7538 -11955.8651 210.0480 455824.3140 -12.6820 -14.3324 SMD 819800 -9.95671 -10.7142 1.8874 0 0 -327.065 PRESSURE: 819800 -11679.1 210.357 144.034 210.357 -11947.9 10.5925 126.156 -2.1021 -12765.7 GPRESSURE: 819800 519.812 249.309 84.4571 133.289 498.429 -30.2343 48.9952 -37.7717 -718.494 PRESSAVG: 819800 461.287 77.2091 115.837 77.2091 480.227 65.4558 99.6419 53.803 -924.843 GPRESSAVG: 819800 458.081 83.7274 108.102 77.3527 488.239 68.7751 86.0805 63.786 -923.916 ENERGY: 819800 6391.8891 12465.8856 5109.5713 260.8806 -113484.3028 1238.8106 4.0381 0.0000 35175.4297 -52837.7978 308.1852 -88013.2275 -52650.9332 309.6162 -12130.8878 99.9155 456041.9638 5.5571 7.4678 SMD 819900 -10.2901 -10.4965 1.9915 0 0 -334.367 PRESSURE: 819900 -11908 259.967 -18.2569 259.967 -12201.9 198.19 -37.081 188.829 -13009 GPRESSURE: 819900 594.319 123.406 216.584 49.822 153.167 116.156 39.4504 144.414 -898.924 PRESSAVG: 819900 502.105 165.701 127.818 165.701 451.721 57.6298 109.531 48.6642 -987.731 GPRESSAVG: 819900 502.927 165.935 117.746 161.112 449.768 54.177 121.525 53.3657 -984.567 ENERGY: 819900 6389.0708 12442.4699 5080.1782 249.7451 -113477.5688 1186.7021 3.6974 0.0000 35378.5839 -52747.1215 309.9651 -88125.7054 -52558.8892 309.6074 -12372.9551 -50.4792 455561.8395 -11.3015 -10.6238 SMDTITLE: TS CURRENT_POSITION FORCE SMD 820000 -9.95583 -10.8625 1.73343 0 0 -316.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 820000 -12004.3 127.517 -156.818 127.517 -12249.6 -155.525 -163.408 -178.718 -13253.5 GPRESSURE: 820000 338.481 280.28 -2.13802 333.087 234.002 -55.9995 63.412 140.026 -1006.17 PRESSAVG: 820000 524.59 177.886 75.387 177.886 550.44 46.1603 60.7397 33.6624 -971.172 GPRESSAVG: 820000 517.659 172.667 86.1148 176.86 552.323 55.6802 59.875 11.8489 -977.388 TIMING: 820000 CPU: 19057.6, 0.0231316/step Wall: 19057.6, 0.0231316/step, 33.2838 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820000 6443.6529 12300.1375 5058.1723 243.6568 -113306.4661 1122.9293 2.1818 0.0000 35402.2604 -52733.4750 310.1726 -88135.7354 -52559.6714 310.1393 -12502.4594 -144.5613 455372.1933 34.6195 30.8648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 820000 WRITING COORDINATES TO DCD FILE AT STEP 820000 WRITING COORDINATES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART VELOCITIES SMD 820100 -10.64 -10.921 1.97042 0 0 -333.042 PRESSURE: 820100 -11776.9 -325.436 -86.1985 -325.436 -12221.7 -3.3866 -100.108 -9.66708 -13245.9 GPRESSURE: 820100 467.748 -73.5879 164.598 -84.9145 196.207 -95.747 137.728 155.92 -1033.7 PRESSAVG: 820100 563.126 21.5343 44.6666 21.5343 423.218 104.425 32.6279 91.6356 -1000.6 GPRESSAVG: 820100 569.677 24.2692 38.8485 31.6686 412.76 101.987 43.2557 106.556 -1003.11 ENERGY: 820100 6401.2550 12186.2710 5088.6534 243.9369 -113016.2804 1043.9787 2.0569 0.0000 35226.1142 -52824.0144 308.6293 -88050.1286 -52635.1965 309.4811 -12414.8342 -123.2496 456790.0023 -4.7533 -6.8923 SMD 820200 -10.4931 -10.5308 1.44244 0 0 -296.428 PRESSURE: 820200 -11526.1 124.081 -15.4773 124.081 -11328.5 209.066 -29.9801 221.474 -13228.2 GPRESSURE: 820200 662.038 267.935 105.198 294.011 864.128 174.716 34.6522 289.025 -1383.05 PRESSAVG: 820200 496.542 91.3296 -49.1677 91.3296 552.814 131.502 -64.656 133.927 -1066.26 GPRESSAVG: 820200 494.967 89.9347 -40.921 83.659 550.398 126.581 -74.8814 134.328 -1067.17 ENERGY: 820200 6430.0128 12163.3931 5093.3986 260.9569 -113432.8628 1300.5874 2.2503 0.0000 35289.8488 -52892.4149 309.1877 -88182.2637 -52714.5100 309.6314 -12027.5973 47.7040 456433.6358 -5.6353 -7.2689 LDB: ============= START OF LOAD BALANCING ============== 19106.6 LDB: ============== END OF LOAD BALANCING =============== 19106.6 SMD 820300 -10.6922 -10.7969 1.39101 0 0 -292.924 PRESSURE: 820300 -11662.9 -40.276 -101.997 -40.276 -11467.3 -208.333 -112.22 -194.021 -12580.8 GPRESSURE: 820300 591.82 139.899 -91.7778 -0.357289 839.947 -202.203 -24.0848 -56.3563 -647.94 PRESSAVG: 820300 555.68 112.796 8.75489 112.796 490.181 116.08 -3.54031 129.914 -1064.85 GPRESSAVG: 820300 557.649 106.612 -5.75043 125.287 496.151 110.56 -3.04904 121.309 -1066.74 ENERGY: 820300 6397.9446 12276.6986 5023.3608 251.3611 -113526.1965 1370.0263 1.2513 0.0000 35278.7566 -52926.7972 309.0905 -88205.5538 -52748.0087 309.7224 -11903.6742 261.2756 455828.6126 -6.3302 -4.3137 LDB: ============= START OF LOAD BALANCING ============== 19109 LDB: TIME 19109 LOAD: AVG 1.55152 MAX 1.58793 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26666 LDB: TIME 19109 LOAD: AVG 1.55152 MAX 1.58793 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26666 LDB: ============== END OF LOAD BALANCING =============== 19109 SMD 820400 -10.7865 -10.8994 1.41785 0 0 -294.858 PRESSURE: 820400 -11525.9 -83.2886 309.803 -83.2886 -11514 392.55 299.179 403.54 -12874.6 GPRESSURE: 820400 559.621 -117.863 117.878 11.7749 800.154 153.274 210.431 338.402 -1164.2 PRESSAVG: 820400 547.013 64.7983 7.63125 64.7983 548.92 24.7993 -2.77105 37.716 -1122.8 GPRESSAVG: 820400 540.978 67.5878 4.19948 53.1142 553.572 41.055 -6.49035 38.7084 -1118.84 ENERGY: 820400 6306.8925 12337.1473 5060.8879 252.2916 -113316.5402 1293.7225 1.1455 0.0000 35172.2614 -52892.1916 308.1575 -88064.4530 -52706.5019 309.9744 -11971.4972 65.1919 455622.2275 -8.9546 -8.0981 SMD 820500 -10.8702 -10.881 1.35171 0 0 -290.332 PRESSURE: 820500 -11708.9 -228.68 96.7811 -228.68 -11882.9 216.059 83.5453 222.526 -12951.8 GPRESSURE: 820500 324.78 -127.892 120.787 -116.794 395.756 -39.2095 -31.2438 97.0089 -1105.27 PRESSAVG: 820500 546.675 39.2636 80.0067 39.2636 563.665 52.1672 65.4449 60.0728 -1158.88 GPRESSAVG: 820500 553.231 41.4798 97.9953 38.1743 557.061 41.7713 60.4729 68.1504 -1159.88 ENERGY: 820500 6384.8118 12352.2522 5083.5264 253.4368 -113397.6659 1248.2528 1.2732 0.0000 35230.4497 -52843.6630 308.6673 -88074.1126 -52661.5094 309.8743 -12181.1726 -128.2453 455852.2988 -16.1806 -16.5298 SMD 820600 -10.7517 -10.8752 1.46342 0 0 -298.164 PRESSURE: 820600 -11514.9 -3.02083 123.344 -3.02083 -11380.3 323.754 102.865 321.089 -12729.7 GPRESSURE: 820600 723.377 27.0608 227.21 223.208 664.412 170.124 115.922 307.073 -803.885 PRESSAVG: 820600 565.058 -7.01581 77.7122 -7.01581 604.652 79.9108 62.5915 81.3982 -1129 GPRESSAVG: 820600 567.702 -1.38559 71.4114 -1.75969 610.715 77.4356 61.7769 81.4182 -1128.02 ENERGY: 820600 6347.9903 12352.5276 5057.1029 251.2467 -113464.9481 1271.7526 2.8205 0.0000 35304.9291 -52876.5783 309.3198 -88181.5074 -52691.5260 309.3874 -11874.9531 194.6348 456458.8669 13.5703 16.7985 SMD 820700 -10.7399 -11.0693 1.57684 0 0 -306.113 PRESSURE: 820700 -11913 -280.763 326.543 -280.763 -11908 -51.9528 306.993 -44.3995 -13091.2 GPRESSURE: 820700 388.299 -158.359 164.486 -127.607 398.35 116.11 168.506 39.1059 -958.284 PRESSAVG: 820700 528.306 -46.8701 16.8951 -46.8701 493.83 8.36685 -3.20812 9.89026 -1045.41 GPRESSAVG: 820700 528.954 -46.1518 20.0015 -49.442 494.561 13.9157 2.32031 8.41292 -1035.83 ENERGY: 820700 6259.1028 12318.7540 5093.4176 252.1783 -113700.1897 1351.9169 2.6476 0.0000 35513.4777 -52908.6947 311.1470 -88422.1725 -52721.3949 309.8326 -12304.0305 -57.2117 454868.8331 -7.7581 -4.1035 SMD 820800 -10.3571 -11.0952 1.03188 0 0 -268.319 PRESSURE: 820800 -11916.8 -364.383 198.399 -364.383 -11648 -139.461 179.785 -134.85 -13271 GPRESSURE: 820800 624.73 -207.918 22.6195 -280.794 779.304 3.13262 103.614 4.77132 -1057.33 PRESSAVG: 820800 502.757 -130.009 13.0577 -130.009 611.787 29 -8.11142 35.625 -1161.82 GPRESSAVG: 820800 502.088 -136.908 12.5651 -120.308 611.871 25.4214 -4.82565 30.9256 -1169.41 ENERGY: 820800 6425.0299 12236.6978 5046.8455 239.2697 -113474.1795 1433.9050 1.7058 0.0000 35190.2031 -52900.5227 308.3147 -88090.7258 -52712.8444 309.5659 -12278.6170 115.5664 456594.1889 -15.7578 -18.4849 SMD 820900 -10.5025 -10.8534 1.64283 0 0 -310.838 PRESSURE: 820900 -12169 -97.4509 0.346693 -97.4509 -11731.1 69.121 -18.8281 79.3929 -13027 GPRESSURE: 820900 202.181 -129.896 -180.867 23.9651 655.729 0.618954 16.1886 -11.3846 -952.409 PRESSAVG: 820900 503.336 -48.7371 37.229 -48.7371 557.954 -4.78387 17.599 5.32924 -1014.02 GPRESSAVG: 820900 503.082 -33.0313 32.2973 -68.6047 560.398 -3.05165 13.8765 10.1407 -1015.05 ENERGY: 820900 6439.1316 12344.7776 5112.4692 265.4766 -113248.9502 1328.3075 1.1265 0.0000 34963.7167 -52793.9445 306.3303 -87757.6613 -52612.0462 309.9276 -12309.0666 -31.4995 456924.8686 15.7564 16.1445 SMD 821000 -10.9868 -10.9824 1.41271 0 0 -294.919 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 821000 -12367.5 230.27 83.5852 230.27 -12301.8 289.325 64.6344 296.561 -13672.6 GPRESSURE: 821000 -15.2702 -54.9043 -6.78645 4.78911 -35.2621 119.737 139.826 55.2623 -1638.38 PRESSAVG: 821000 530.896 -56.6372 96.7238 -56.6372 565.96 103.185 77.7909 113.811 -1115.88 GPRESSAVG: 821000 520.604 -66.9775 102.43 -48.2958 563.112 108.606 75.9217 115.154 -1114.29 TIMING: 821000 CPU: 19080.7, 0.0231141/step Wall: 19080.7, 0.0231141/step, 33.2522 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 821000 6425.6277 12378.1220 5104.3229 262.6769 -113139.8519 1125.9851 1.3767 0.0000 34935.2225 -52906.5181 306.0807 -87841.7406 -52721.2716 308.8884 -12780.6232 -562.9707 457608.9006 -6.3408 -10.1911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 821000 WRITING COORDINATES TO DCD FILE AT STEP 821000 WRITING COORDINATES TO RESTART FILE AT STEP 821000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 821000 FINISHED WRITING RESTART VELOCITIES SMD 821100 -10.5106 -10.9534 1.81083 0 0 -322.648 PRESSURE: 821100 -10939.5 -205.759 215.281 -205.759 -11629.4 158.734 196.302 165.437 -12841.9 GPRESSURE: 821100 1184.56 -97.0622 187.736 51.0043 970.005 238.227 85.2869 -96.6763 -697.917 PRESSAVG: 821100 555.358 -63.6197 -38.0016 -63.6197 525.733 76.8795 -55.8325 81.134 -1051 GPRESSAVG: 821100 558.949 -65.253 -44.3271 -59.8537 521.705 75.375 -53.7888 81.2744 -1054.45 ENERGY: 821100 6377.0971 12255.2155 5151.9190 281.6674 -113400.1581 1368.5061 1.0326 0.0000 35099.7820 -52864.9383 307.5225 -87964.7203 -52684.7007 308.8088 -11803.6088 485.5488 456271.5639 10.0317 8.7363 SMD 821200 -10.5498 -11.1766 1.97941 0 0 -334.431 PRESSURE: 821200 -11726.3 -283.964 281.589 -283.964 -12101.7 272.952 263.68 271.177 -13135.2 GPRESSURE: 821200 442.612 -207.282 243.763 -49.6854 450.168 142.346 104.334 234.797 -955.512 PRESSAVG: 821200 585.259 -45.379 59.5316 -45.379 571.934 87.6628 44.9734 88.8943 -1160.06 GPRESSAVG: 821200 585.153 -49.3063 68.4998 -40.1571 575.451 85.6256 31.0688 82.3923 -1158.46 ENERGY: 821200 6455.3934 12220.9619 5095.1556 262.7215 -113435.2824 1318.4559 1.3514 0.0000 35244.2873 -52836.9554 308.7885 -88081.2428 -52660.1938 310.0485 -12321.0621 -20.9106 456005.4340 -0.9572 0.7159 SMD 821300 -10.8919 -10.6261 1.77137 0 0 -320.046 PRESSURE: 821300 -11694.8 -21.1121 292.73 -21.1121 -11735.6 280.942 279.345 280.049 -12810.1 GPRESSURE: 821300 716.55 101.513 312.869 137.324 695.866 91.4781 410.008 -54.3662 -675.366 PRESSAVG: 821300 591.962 -124.454 148.078 -124.454 605.991 144.226 133.063 142.019 -1058.01 GPRESSAVG: 821300 595.489 -118.32 143.368 -129.444 600.655 138.922 141.408 148.615 -1051.6 ENERGY: 821300 6369.5880 12148.4681 5104.6205 247.4214 -113385.6211 1301.9339 0.9193 0.0000 35374.0607 -52838.6092 309.9255 -88212.6698 -52654.5422 310.0487 -12080.1731 245.6833 455677.3150 46.6468 48.1825 SMD 821400 -10.8216 -10.8327 1.70892 0 0 -315.777 PRESSURE: 821400 -11139.1 -328.025 -205.822 -328.025 -11495 520.471 -225.633 511.996 -12936.3 GPRESSURE: 821400 869.478 -221.121 -42.8475 -100.429 875.309 266.369 -169.618 240.461 -911.178 PRESSAVG: 821400 705.134 -99.676 88.6952 -99.676 467.686 97.5168 70.5048 94.1619 -1185.74 GPRESSAVG: 821400 697.52 -102.015 81.5542 -100.437 470.722 99.0342 76.1074 85.9992 -1182.41 ENERGY: 821400 6243.5868 12515.7202 5107.2898 251.1577 -113690.2645 1461.2938 1.6854 0.0000 35274.6401 -52834.8908 309.0545 -88109.5308 -52656.6880 309.9852 -11856.7947 277.8694 456048.7839 -4.3076 -4.7233 SMD 821500 -10.2192 -11.0241 1.65898 0 0 -312.376 PRESSURE: 821500 -11033.3 -67.9854 -300.403 -67.9854 -12168.2 498.894 -318.405 486.455 -13421.7 GPRESSURE: 821500 705.677 -87.3721 -194.084 27.6109 334.463 300.109 -124.571 326.281 -1175.12 PRESSAVG: 821500 629.428 -9.24578 80.0401 -9.24578 566.077 143.753 61.4474 134.863 -1290.4 GPRESSAVG: 821500 634.135 -20.6794 90.2115 -12.179 561.876 140.044 54.5561 134.207 -1298.06 ENERGY: 821500 6322.9263 12332.4171 5061.4525 250.6511 -113397.2687 1222.6777 2.2469 0.0000 35308.6182 -52896.2788 309.3522 -88204.8970 -52706.9965 310.3284 -12207.7269 -44.9940 456761.8583 -31.6325 -34.0155 SMD 821600 -10.5759 -10.9402 1.87732 0 0 -327.616 PRESSURE: 821600 -11105.3 -43.4765 301.166 -43.4765 -11628.3 20.1269 287.828 14.7022 -13739.2 GPRESSURE: 821600 692.527 -78.8383 159.036 34.1181 526.828 123.718 159.765 36.1472 -1368.66 PRESSAVG: 821600 652.332 -93.9036 19.6851 -93.9036 485.055 126.957 0.448134 119.014 -1184.85 GPRESSAVG: 821600 652.903 -86.9266 20.3711 -78.2657 488.025 127.904 -0.270183 126.612 -1181.48 ENERGY: 821600 6367.2572 12337.8439 5112.2597 235.6667 -113255.5452 1262.7995 1.5612 0.0000 35014.6344 -52923.5226 306.7764 -87938.1570 -52739.2119 309.2740 -12157.6171 -49.7675 456741.8470 -15.8221 -13.5179 SMD 821700 -10.6022 -10.7783 1.88623 0 0 -328.304 PRESSURE: 821700 -11321.8 122.431 -152.262 122.431 -11865.5 49.6367 -161.941 44.4579 -13486 GPRESSURE: 821700 747.538 -5.45779 -51.7979 54.5458 173.01 112.743 -65.8504 126.762 -1474.81 PRESSAVG: 821700 733.11 13.9008 71.8658 13.9008 446.153 51.3813 59.0966 48.3626 -1231.01 GPRESSAVG: 821700 733.088 17.1849 66.94 -9.15523 438.401 60.145 63.2752 43.7965 -1229.86 ENERGY: 821700 6318.5807 12356.6834 5035.9625 262.3877 -113433.0059 1395.0676 1.1521 0.0000 35260.6922 -52802.4796 308.9323 -88063.1718 -52622.9729 309.2147 -12224.4191 -184.7544 457478.9678 -17.2504 -19.4557 SMD 821800 -10.3893 -11.2267 1.53195 0 0 -303.759 PRESSURE: 821800 -11416.2 20.6707 -19.104 20.6707 -11271.1 398.646 -17.2107 388.116 -13209.9 GPRESSURE: 821800 776.019 23.3025 41.5533 -34.8375 507.861 262.58 -5.64701 194.915 -1076.72 PRESSAVG: 821800 748.977 -24.5076 77.3306 -24.5076 475.788 115.873 71.4107 110.321 -1306.32 GPRESSAVG: 821800 748.247 -33.7637 69.7223 -21.2487 482.067 106.677 75.5213 113.37 -1303.75 ENERGY: 821800 6327.3550 12310.6674 5134.6769 251.4638 -113422.0787 1235.7194 1.1677 0.0000 35350.7222 -52810.3064 309.7210 -88161.0285 -52623.9986 309.3081 -11965.7232 69.0535 456463.2179 -27.1836 -24.4785 SMD 821900 -10.7866 -10.9055 1.87367 0 0 -327.57 PRESSURE: 821900 -12232 47.5826 115.708 47.5826 -12269.2 319.322 108.299 311.513 -13210.4 GPRESSURE: 821900 308.453 15.7524 -42.5733 -105.323 -107.07 233.947 129.466 126.95 -1391.4 PRESSAVG: 821900 662.931 42.4274 69.4395 42.4274 409.82 122.973 69.2582 115.862 -1123.89 GPRESSAVG: 821900 663.776 54.7478 72.2669 42.8149 419.442 120.982 64.8105 107.839 -1121.07 ENERGY: 821900 6467.8724 12285.7948 5098.3076 271.3138 -113510.4688 1269.2642 1.4017 0.0000 35266.4209 -52850.0934 308.9824 -88116.5143 -52665.8037 310.3483 -12570.5357 -396.6712 457003.5302 -17.0460 -12.6179 SMD 822000 -10.6358 -11.0194 1.33116 0 0 -289.947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 822000 -11416.5 222.228 -105.889 222.228 -12451.8 228.11 -120.908 216.922 -13437.6 GPRESSURE: 822000 648.918 182.196 -64.0853 149.082 42.3146 140.924 -287.579 120.099 -1447.37 PRESSAVG: 822000 699.846 19.9822 23.7279 19.9822 584.627 195.83 11.8325 188.659 -1214.82 GPRESSAVG: 822000 694.709 1.85103 29.8223 29.2053 585.009 193.91 20.0995 196.927 -1219.94 TIMING: 822000 CPU: 19104, 0.0232127/step Wall: 19104, 0.0232127/step, 33.3876 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 822000 6484.6368 12279.5915 5095.9726 249.2776 -113097.3607 915.0057 2.3353 0.0000 35232.2001 -52838.3410 308.6826 -88070.5412 -52655.5651 309.8445 -12435.2790 -252.0455 457470.1245 23.2165 19.9255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 822000 WRITING COORDINATES TO DCD FILE AT STEP 822000 WRITING COORDINATES TO RESTART FILE AT STEP 822000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 822000 FINISHED WRITING RESTART VELOCITIES SMD 822100 -10.7228 -10.9034 1.45009 0 0 -298.28 PRESSURE: 822100 -11310.1 -692.385 -53.7936 -692.385 -12225.1 109.635 -58.3293 106.102 -13419.8 GPRESSURE: 822100 708.201 -394.94 -71.4077 -380.449 334.412 -96.486 6.63338 179.373 -1046.86 PRESSAVG: 822100 745.493 -53.613 -4.62119 -53.613 493.216 261.608 -14.0442 253.083 -1220.76 GPRESSAVG: 822100 748.109 -43.4094 -13.6055 -50.5366 473.503 267.379 -29.3636 247.65 -1211.08 ENERGY: 822100 6398.0846 12232.8208 5080.9719 235.2913 -113266.7610 1244.9040 1.7266 0.0000 35287.1399 -52785.8220 309.1640 -88072.9619 -52594.1577 309.2935 -12318.3362 -1.4149 457741.2609 5.9845 3.5118 SMD 822200 -10.438 -10.9053 1.37576 0 0 -293.185 PRESSURE: 822200 -11319.6 -32.6339 -175.078 -32.6339 -11869.5 74.741 -186.797 67.1031 -13023.4 GPRESSURE: 822200 586.05 16.3918 -142.077 106.047 328.993 229.875 70.8569 178.333 -1006.04 PRESSAVG: 822200 598.638 27.3183 86.6355 27.3183 427.358 64.6469 77.7437 57.3655 -1057.32 GPRESSAVG: 822200 596.588 30.0492 91.2776 20.0753 431.595 68.0443 82.1761 60.6145 -1069.93 ENERGY: 822200 6390.1377 12240.9771 5054.6292 244.0427 -113296.7178 1258.4531 1.1512 0.0000 35297.9718 -52809.3551 309.2589 -88107.3269 -52624.5897 309.6423 -12070.8078 -30.3321 458781.4100 -10.4401 -13.9168 SMD 822300 -10.3527 -10.804 1.27389 0 0 -286.176 PRESSURE: 822300 -11207.2 66.708 364.309 66.708 -11791.3 88.6797 356.786 85.0843 -12842.5 GPRESSURE: 822300 614.711 70.9576 316.203 -81.4233 518.921 229.93 369.304 -10.6541 -939.495 PRESSAVG: 822300 716.515 -98.2631 166.819 -98.2631 322.267 85.6071 158.159 77.0074 -1078.34 GPRESSAVG: 822300 709.752 -90.8316 172.528 -88.9376 327.945 88.7071 167.17 74.2591 -1077.39 ENERGY: 822300 6420.9424 12182.8191 5039.1347 257.1392 -113268.3414 1328.3346 0.8352 0.0000 35299.5281 -52739.6081 309.2725 -88039.1363 -52560.1889 308.5768 -11946.9881 64.7123 457809.0622 -13.1866 -13.2305 SMD 822400 -10.4129 -11.1158 0.851836 0 0 -256.922 PRESSURE: 822400 -11764.8 117.885 71.0422 117.885 -12002 147.903 65.5693 136.802 -13430.3 GPRESSURE: 822400 319.103 225.152 218.551 198.181 170.988 132.113 23.2502 209.695 -1320.67 PRESSAVG: 822400 593.382 111.448 116.21 111.448 495.491 96.9349 112.326 88.9841 -1129.26 GPRESSAVG: 822400 598.43 103.781 117.991 102.707 504.572 97.5759 96.1919 109.556 -1126.36 ENERGY: 822400 6419.9793 12299.1941 5073.8085 249.6592 -113388.4114 1403.8934 2.2250 0.0000 35275.7403 -52663.9114 309.0641 -87939.6518 -52473.1766 309.7588 -12399.0212 -276.8596 458428.5316 -13.4637 -7.7867 SMD 822500 -10.2357 -10.891 1.37858 0 0 -293.589 PRESSURE: 822500 -11820.8 -180.708 252.616 -180.708 -11545.7 176.604 241.188 166.625 -13027.4 GPRESSURE: 822500 477.962 116.03 43.152 -38.6067 517.681 6.23397 156.686 263.643 -1157.98 PRESSAVG: 822500 698.842 -0.285845 115.796 -0.285845 530.865 95.1075 104.354 85.8458 -1178.41 GPRESSAVG: 822500 707.117 0.824424 114.344 -2.90613 520.458 97.1395 114.231 64.6236 -1174.92 ENERGY: 822500 6467.8249 12248.8920 5048.2127 250.5765 -113312.0643 1174.2031 2.2282 0.0000 35438.9193 -52681.2076 310.4938 -88120.1269 -52488.9284 310.2499 -12131.2805 -54.1113 457267.0123 17.0990 17.5511 SMD 822600 -10.4179 -10.8236 1.14948 0 0 -277.741 PRESSURE: 822600 -11626.5 -88.0019 63.6086 -88.0019 -11943 342.352 59.6363 338.848 -13112.9 GPRESSURE: 822600 400.564 123.152 96.4341 138.275 570.971 108.668 87.9768 232.963 -1184.57 PRESSAVG: 822600 758.628 -9.6977 149.134 -9.6977 525.923 103.72 139.685 96.2637 -1244.97 GPRESSAVG: 822600 760.494 -6.21489 148.074 -11.7848 532.453 101.421 143.05 96.1643 -1259.2 ENERGY: 822600 6433.7984 12388.2946 5081.1545 241.7788 -113380.0983 1271.6775 0.6551 0.0000 35284.4993 -52678.2400 309.1408 -87962.7393 -52488.5214 309.7847 -12227.4771 -71.0129 455807.4200 13.1948 11.2474 SMD 822700 -10.2716 -10.8446 1.80552 0 0 -323.391 PRESSURE: 822700 -11390.8 550.224 576.706 550.224 -11894.1 50.5173 560.842 53.1139 -13119.3 GPRESSURE: 822700 1072.32 452.623 683.404 335.156 856.482 103.763 545.408 132.185 -969.467 PRESSAVG: 822700 671.115 -6.82349 234.42 -6.82349 510.669 121.638 230.156 119.233 -1100.43 GPRESSAVG: 822700 666.342 -3.27591 238.359 -3.13388 515.836 108.885 224.421 122.678 -1096.71 ENERGY: 822700 6432.9303 12251.8242 5075.7609 245.4303 -113609.4953 1462.9321 1.0160 0.0000 35399.5057 -52740.0958 310.1485 -88139.6015 -52552.7266 309.7191 -12134.7337 319.7773 454690.6671 27.1179 28.4894 SMD 822800 -10.2646 -10.7413 1.77784 0 0 -321.538 PRESSURE: 822800 -11819.3 -203.673 51.9853 -203.673 -11935.5 209.667 36.4406 220.51 -13360.6 GPRESSURE: 822800 427.151 -252.568 234.339 -199.052 161.985 229.523 179.776 329.181 -1429.34 PRESSAVG: 822800 716.524 57.4466 163.354 57.4466 510.088 0.736659 148.718 8.49896 -1182.11 GPRESSAVG: 822800 715.889 51.7095 163.68 45.615 504.991 11.0593 154.977 8.26331 -1184.93 ENERGY: 822800 6512.2220 12255.7248 5056.7461 248.3472 -113169.7095 1208.2370 1.7323 0.0000 35155.5853 -52731.1149 308.0114 -87886.7002 -52548.7509 309.8971 -12371.8336 -280.0694 456571.9594 14.8340 11.9822 SMD 822900 -10.6069 -10.9319 1.59111 0 0 -308.633 PRESSURE: 822900 -11619.3 -117.984 120.126 -117.984 -11678.1 -206.299 107.288 -192.958 -13127.9 GPRESSURE: 822900 668.085 -241.303 -4.46484 -124.693 760.209 -87.9678 136.422 -265.005 -1089.34 PRESSAVG: 822900 596.176 -31.7444 153.912 -31.7444 481.858 -96.9429 138.15 -82.5876 -1062.52 GPRESSAVG: 822900 600.127 -41.1465 142.799 -5.76086 476.221 -96.4193 147.34 -87.0047 -1066.85 ENERGY: 822900 6359.1109 12394.9867 5102.2262 242.1783 -113432.3606 1459.1241 2.3989 0.0000 35137.2730 -52735.0625 307.8509 -87872.3355 -52550.6313 309.1791 -12141.7764 112.9852 456037.4717 5.1711 3.1662 SMD 823000 -10.6263 -10.7474 1.54024 0 0 -305.168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 823000 -11197.2 -80.0475 207.91 -80.0475 -12272.4 129.155 197.16 139.677 -13506 GPRESSURE: 823000 968.401 -99.6678 11.8238 -54.7359 259.183 -100.995 177.695 248.406 -1254.79 PRESSAVG: 823000 723.832 28.8158 119.758 28.8158 444.56 -41.993 110.438 -29.0718 -1181.74 GPRESSAVG: 823000 725.758 39.1415 129.968 13.564 449.753 -41.5086 101.759 -29.125 -1173.66 TIMING: 823000 CPU: 19127.1, 0.0231147/step Wall: 19127.1, 0.0231147/step, 33.2402 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 823000 6349.6957 12291.8014 5138.6719 271.2984 -113598.0787 1468.2303 2.2015 0.0000 35325.3685 -52750.8110 309.4989 -88076.1795 -52560.5577 309.6450 -12325.2182 -9.0696 456162.0886 -4.4502 0.6170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 823000 WRITING COORDINATES TO DCD FILE AT STEP 823000 WRITING COORDINATES TO RESTART FILE AT STEP 823000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 823000 FINISHED WRITING RESTART VELOCITIES SMD 823100 -10.3559 -10.9426 1.62398 0 0 -311.056 PRESSURE: 823100 -11128.7 150.524 389.007 150.524 -11884.2 39.4627 388.512 46.3818 -13210.3 GPRESSURE: 823100 949.264 135.087 257.433 226.816 476.388 217.611 406.224 134.684 -991.147 PRESSAVG: 823100 629.525 -78.3796 77.0686 -78.3796 490.008 38.2732 72.4603 47.1887 -1089.36 GPRESSAVG: 823100 625.019 -82.3312 75.2514 -72.5855 492.937 27.5513 66.8396 61.7634 -1085.01 ENERGY: 823100 6368.8257 12307.3902 5122.7099 249.9786 -113492.6512 1446.5673 1.8806 0.0000 35302.9070 -52692.3921 309.3021 -87995.2991 -52511.7049 310.1547 -12074.3884 144.8351 455405.3612 10.0576 10.9836 SMD 823200 -10.6199 -10.6801 1.51393 0 0 -303.479 PRESSURE: 823200 -12279.4 -33.2663 12.2618 -33.2663 -11973.5 -144.503 16.9986 -136.889 -13382.6 GPRESSURE: 823200 151.916 13.016 100.714 -21.7668 420.077 -61.6406 48.2167 -58.9938 -1237.74 PRESSAVG: 823200 622.238 4.96667 161.943 4.96667 491.765 -23.1735 162.953 -13.4623 -1142.82 GPRESSAVG: 823200 627.801 2.07018 172.448 -7.01679 490.011 -15.5977 164.413 -25.0038 -1146.79 ENERGY: 823200 6481.0813 12178.4083 5120.8649 248.1269 -113321.8568 1214.5689 2.0075 0.0000 35455.7833 -52621.0158 310.6415 -88076.7991 -52435.9533 310.4153 -12545.1525 -221.9163 456389.5653 -9.6066 -9.6592 SMD 823300 -10.9081 -10.6375 1.10999 0 0 -275.483 PRESSURE: 823300 -11597.9 -253.399 -8.06009 -253.399 -12024.1 168.179 -5.93207 179.577 -13153.7 GPRESSURE: 823300 543.111 18.8259 -8.48088 -15.9326 373.459 -55.8285 109.647 -21.0195 -1241.01 PRESSAVG: 823300 628.869 -19.698 150.85 -19.698 451.426 -30.8995 152.212 -24.9846 -1058.32 GPRESSAVG: 823300 625.926 -7.91431 141.005 -11.373 455.911 -37.3725 149.539 -31.0978 -1056.68 ENERGY: 823300 6414.4097 12351.2454 5072.4612 239.4449 -113320.7199 1253.7123 1.6275 0.0000 35291.5915 -52696.2275 309.2030 -87987.8190 -52519.2081 310.1710 -12258.5723 -108.1478 456357.0514 7.3255 8.3847 SMD 823400 -10.7385 -10.6643 1.63585 0 0 -312.09 PRESSURE: 823400 -12372.6 -164.801 -48.8102 -164.801 -11842.3 -61.1383 -46.0128 -49.8968 -13467.2 GPRESSURE: 823400 133.602 189.933 8.61299 -106.32 545.71 -71.0659 72.1996 -260.68 -1425.86 PRESSAVG: 823400 638.47 -54.8155 132.081 -54.8155 596.515 27.2232 130.743 42.5861 -1138.34 GPRESSAVG: 823400 635.791 -53.8071 136.473 -58.4667 582.495 31.7406 132.389 46.2528 -1139.2 ENERGY: 823400 6494.9368 12131.8615 5089.3257 246.2945 -113314.5529 1250.1868 1.7740 0.0000 35363.1784 -52736.9953 309.8302 -88100.1737 -52552.8732 309.3407 -12560.6936 -248.8492 456009.2855 32.2138 26.3611 SMD 823500 -10.5139 -10.9029 1.10584 0 0 -275.334 PRESSURE: 823500 -10908.5 -190.362 46.8584 -190.362 -11576.6 51.2033 37.6968 57.8375 -12902.2 GPRESSURE: 823500 1223.29 112.12 142.124 -203.255 909.008 -158.048 175.969 -13.834 -744.096 PRESSAVG: 823500 609.238 -65.5166 169.416 -65.5166 456.674 77.8779 169.781 86.9137 -1118.31 GPRESSAVG: 823500 614.017 -68.2425 164.024 -55.642 461.114 81.0181 184.075 86.8085 -1120.49 ENERGY: 823500 6358.3079 12293.7687 5116.3266 253.5893 -113685.1389 1537.1761 0.9420 0.0000 35352.4083 -52772.6200 309.7358 -88125.0283 -52588.8717 309.4361 -11795.8060 462.7342 455513.8456 -17.4675 -15.1192 SMD 823600 -10.7709 -10.8776 1.38086 0 0 -294.512 PRESSURE: 823600 -11337.2 -68.1314 111.927 -68.1314 -11894.5 -312.935 115.765 -305.254 -13552.3 GPRESSURE: 823600 722.45 -85.8285 180.178 286.192 509.695 -268.856 117.888 -191.958 -1518.16 PRESSAVG: 823600 680.079 -83.762 217.425 -83.762 550.646 -16.8407 217.955 -12.9624 -1271.27 GPRESSAVG: 823600 674.793 -93.9901 212.715 -86.9109 555.462 -20.9686 205.834 0.000429164 -1268.84 ENERGY: 823600 6439.6464 12305.3510 5085.8560 255.9855 -113190.6272 1180.0136 0.8389 0.0000 35105.9485 -52816.9873 307.5765 -87922.9358 -52633.5131 309.8852 -12261.3542 -95.3383 456397.4620 -13.5145 -12.8619 SMD 823700 -10.3362 -11.0703 1.10772 0 0 -275.604 PRESSURE: 823700 -11305.2 -248.64 196.239 -248.64 -11592.7 -223.994 208.826 -224.854 -13186.8 GPRESSURE: 823700 880.972 -237.059 40.7692 -203.534 794.267 -86.0083 86.8022 108.458 -784.294 PRESSAVG: 823700 598.667 -22.6704 152.131 -22.6704 603.252 6.74175 160.745 10.124 -1200.24 GPRESSAVG: 823700 600.631 -19.5744 155.388 -21.9071 597.91 7.52129 156.059 -7.50574 -1197.28 ENERGY: 823700 6404.1187 12182.8907 5076.9972 246.0496 -113579.0541 1493.6572 1.4283 0.0000 35329.3168 -52844.5956 309.5335 -88173.9124 -52652.9677 309.5136 -12028.2381 296.9815 455897.1590 0.5595 0.4213 SMD 823800 -10.5883 -10.7353 1.30422 0 0 -289.326 PRESSURE: 823800 -11626.4 -395.552 428.486 -395.552 -11391.8 -140.939 421.918 -133.874 -13156.4 GPRESSURE: 823800 736.797 -339.952 135.925 -146.882 653.916 135.096 370.511 216.551 -991.526 PRESSAVG: 823800 600.799 -23.0367 187.285 -23.0367 617.582 -24.1253 188.195 -16.541 -1194.48 GPRESSAVG: 823800 605.857 -26.3451 180.164 -31.5286 615.225 -19.7932 196.678 -9.56908 -1196.64 ENERGY: 823800 6372.1968 12368.4677 5070.0854 253.8029 -113600.9377 1348.2528 1.4877 0.0000 35391.4840 -52795.1604 310.0782 -88186.6445 -52601.3275 308.8039 -12058.1846 133.0625 456657.1098 7.9676 8.1485 SMD 823900 -10.0592 -10.6868 1.38483 0 0 -294.996 PRESSURE: 823900 -11715.1 -96.8478 112.566 -96.8478 -11934.4 -16.2659 101.328 -9.70205 -12966.8 GPRESSURE: 823900 441.638 96.364 145.649 -10.9863 346.537 121.064 26.0642 192.995 -1468.81 PRESSAVG: 823900 691.624 43.0208 220.524 43.0208 560.671 -85.5377 211.491 -80.9019 -1259.08 GPRESSAVG: 823900 687.576 44.8668 237.397 39.2599 568.742 -88.7475 201.056 -72.9957 -1259.85 ENERGY: 823900 6354.6116 12224.7728 5044.0376 251.2301 -113122.9103 1050.9197 1.6337 0.0000 35332.8950 -52862.8100 309.5649 -88195.7050 -52678.8755 309.4510 -12205.4621 -226.8775 457741.1854 -2.2624 -1.1782 SMD 824000 -10.1923 -10.4552 1.41162 0 0 -296.927 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 824000 -11383.7 -55.6426 366.461 -55.6426 -11227.5 -457.716 353.111 -451.243 -12566.7 GPRESSURE: 824000 825.749 -38.7728 365.449 -135.402 1139.33 -177.829 253.76 -139.924 -738.754 PRESSAVG: 824000 654.447 12.6918 284.521 12.6918 578.096 -126.385 271.325 -118.975 -1219.52 GPRESSAVG: 824000 650.9 10.8338 278.75 15.336 582.926 -125.659 282.279 -126.102 -1225.62 TIMING: 824000 CPU: 19150.2, 0.023107/step Wall: 19150.2, 0.023107/step, 33.2227 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 824000 6466.4309 12368.3758 5037.2975 259.3656 -113701.4147 1586.2423 2.4063 0.0000 35124.5076 -52856.7886 307.7391 -87981.2962 -52677.4719 309.1681 -11725.9697 408.7739 456205.7376 4.3396 2.7368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 824000 WRITING COORDINATES TO DCD FILE AT STEP 824000 WRITING COORDINATES TO RESTART FILE AT STEP 824000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 824000 FINISHED WRITING RESTART VELOCITIES SMD 824100 -10.4109 -10.9896 1.39803 0 0 -296.052 PRESSURE: 824100 -11364.6 199.238 155.734 199.238 -11592.1 -268.767 141.391 -259.511 -13117.1 GPRESSURE: 824100 627.835 9.86381 226.832 79.8265 697.89 -143.076 222.342 -94.5909 -1066.94 PRESSAVG: 824100 609.931 -44.4992 184.554 -44.4992 678.475 -203.373 171.193 -196.43 -1284.87 GPRESSAVG: 824100 615.25 -46.7022 186.918 -39.0465 673.119 -201.7 166.075 -194.126 -1275.81 ENERGY: 824100 6344.1538 12303.7632 5049.8476 255.2212 -113426.6089 1230.9226 3.0146 0.0000 35332.8918 -52906.7941 309.5648 -88239.6859 -52712.7641 310.0699 -12024.6248 86.2604 456664.5567 1.1805 4.1855 SMD 824200 -10.4619 -11.0993 1.7306 0 0 -319.229 PRESSURE: 824200 -11518.3 366.46 116.888 366.46 -11722.7 -190.681 108.372 -180.851 -12939.6 GPRESSURE: 824200 826.152 85.2082 150.962 232.176 607.375 -275.987 137.372 -268.156 -935.059 PRESSAVG: 824200 518.66 26.364 100.63 26.364 647.523 -40.2705 88.1581 -31.053 -1125.92 GPRESSAVG: 824200 519.043 30.128 102.161 22.869 645.882 -47.8635 80.2104 -37.2395 -1127.16 ENERGY: 824200 6394.3070 12189.2543 5048.9073 257.4359 -113225.9570 1111.3584 1.8374 0.0000 35399.0550 -52823.8018 310.1445 -88222.8568 -52633.6588 309.0924 -12060.2113 166.1560 457154.7159 13.4211 12.5883 LDB: ============= START OF LOAD BALANCING ============== 19199.2 LDB: ============== END OF LOAD BALANCING =============== 19199.2 SMD 824300 -10.378 -11.0708 1.41549 0 0 -297.404 PRESSURE: 824300 -11855.4 -137.644 177.274 -137.644 -12061.8 62.3685 183.605 58.3572 -13186.3 GPRESSURE: 824300 415.776 -180.015 110.653 -223.485 495.537 129.216 219.016 30.0131 -814.463 PRESSAVG: 824300 618.858 -17.411 203.023 -17.411 451.867 -32.1372 201.002 -26.5897 -1090.73 GPRESSAVG: 824300 609.054 -13.9845 202.849 -24.2195 459.315 -26.4738 207.336 -23.3499 -1087.61 ENERGY: 824300 6375.0318 12178.5419 5132.3308 254.8514 -113681.4763 1545.0296 1.0122 0.0000 35351.5343 -52843.1442 309.7282 -88194.6785 -52652.4528 309.5768 -12367.8173 32.2835 455686.0461 -6.6697 -6.4135 LDB: ============= START OF LOAD BALANCING ============== 19201.5 LDB: TIME 19201.5 LOAD: AVG 1.54029 MAX 1.58676 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25666 LDB: TIME 19201.5 LOAD: AVG 1.54029 MAX 1.58676 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25666 LDB: ============== END OF LOAD BALANCING =============== 19201.5 SMD 824400 -10.233 -10.8446 1.68389 0 0 -316.122 PRESSURE: 824400 -12031.2 -141.711 54.3354 -141.711 -12093 -137.146 63.7286 -140.095 -13491.8 GPRESSURE: 824400 249.619 -44.3764 -81.069 -64.0744 85.8547 -58.6016 143.336 111.802 -1474.06 PRESSAVG: 824400 586.252 -54.0033 142.594 -54.0033 622.575 103.301 152.222 101.401 -1104.8 GPRESSAVG: 824400 595.844 -48.6213 136.639 -48.0819 613.616 107.384 155.851 100.868 -1109.86 ENERGY: 824400 6362.6772 12298.7850 5085.9768 262.7237 -113010.3029 940.3366 0.5680 0.0000 35294.5539 -52764.6819 309.2289 -88059.2358 -52579.1146 309.1565 -12538.6495 -379.5292 457486.1510 34.6770 33.1989 SMD 824500 -10.6564 -11.089 1.41596 0 0 -297.576 PRESSURE: 824500 -11584.2 9.96078 16.7076 9.96078 -11616.6 -390.245 11.6055 -379.306 -13508.2 GPRESSURE: 824500 650.559 128.188 11.8844 177.361 314.834 -304.719 -7.79379 -134.783 -1197.31 PRESSAVG: 824500 607.257 28.717 73.5352 28.717 654.606 -128.26 76.2895 -126.017 -1148.4 GPRESSAVG: 824500 606.987 30.0683 79.8524 30.1295 655.921 -131.919 80.9605 -123.669 -1144.2 ENERGY: 824500 6515.5494 12248.8755 5116.4277 262.2737 -113194.0362 1151.6958 0.9614 0.0000 35230.9909 -52667.2619 308.6720 -87898.2528 -52483.2652 309.3742 -12236.3384 -77.3044 455265.2457 37.8198 39.5688 SMD 824600 -10.7077 -10.6478 1.75088 0 0 -320.915 PRESSURE: 824600 -11637.7 42.914 150.312 42.914 -11369.7 452.949 143.147 457.353 -13743.9 GPRESSURE: 824600 451.227 142.185 57.486 56.3458 531.397 333.039 149.089 404.84 -1630.65 PRESSAVG: 824600 558.34 56.4862 18.024 56.4862 541.873 39.4495 12.7218 48.8193 -1116.64 GPRESSAVG: 824600 558.998 44.344 11.4138 58.6473 540.585 35.9548 13.5212 44.2018 -1123.18 ENERGY: 824600 6358.0515 12362.9190 5113.9268 251.2558 -113078.7635 1141.2845 2.1159 0.0000 35232.9087 -52616.3014 308.6888 -87849.2101 -52431.4865 310.5465 -12250.4410 -216.0074 456136.2443 -5.4770 -7.8642 SMD 824700 -10.4964 -11.2035 1.65074 0 0 -314.027 PRESSURE: 824700 -11682.6 -9.32624 -2.74653 -9.32624 -11117.5 613.797 -11.4349 619.314 -13117 GPRESSURE: 824700 616.511 -21.2882 11.4576 78.174 1030.18 193.908 30.2927 377.244 -1111.37 PRESSAVG: 824700 475.291 65.376 73.9513 65.376 682.381 139.686 64.9291 146.05 -1166.52 GPRESSAVG: 824700 474.147 73.7234 79.7753 56.6791 687.182 137.119 50.2261 151.426 -1167.47 ENERGY: 824700 6481.7743 12233.8739 5108.4698 230.8129 -113277.4625 1291.3651 2.0813 0.0000 35291.1634 -52637.9218 309.1992 -87929.0852 -52452.9006 310.8050 -11972.3509 178.4389 456121.2509 -2.9478 -2.0456 SMD 824800 -10.647 -10.8736 1.47416 0 0 -301.828 PRESSURE: 824800 -11617 -48.5721 100.28 -48.5721 -11740.7 248.403 80.1814 255.865 -13574.9 GPRESSURE: 824800 453.19 -162.135 34.9299 29.488 425.459 35.452 171.303 160.568 -1473.14 PRESSAVG: 824800 615.117 16.0212 68.0585 16.0212 542.008 71.8831 57.0782 79.1374 -1125.06 GPRESSAVG: 824800 619.259 4.73673 64.5813 17.2741 535.682 75.7928 65.7809 66.1991 -1121.84 ENERGY: 824800 6477.3801 12349.8289 5121.9447 262.4999 -113360.1005 1379.3751 2.0206 0.0000 35139.6215 -52627.4297 307.8715 -87767.0512 -52447.9522 310.2701 -12310.8819 -198.1631 457423.4712 10.6870 11.0328 SMD 824900 -10.2412 -11.0432 1.54062 0 0 -306.515 PRESSURE: 824900 -12000.3 -201.944 -171.988 -201.944 -12037.7 46.6195 -184.848 48.8256 -13415.2 GPRESSURE: 824900 616.664 -28.9363 -11.7744 -126.712 -30.0197 127.052 -112.875 184.385 -1416.02 PRESSAVG: 824900 553.76 10.5101 89.1302 10.5101 544.891 20.1652 70.4626 27.6338 -1114.77 GPRESSAVG: 824900 553.349 11.3734 91.8256 18.3259 545.955 20.3473 69.4539 37.7138 -1116.28 ENERGY: 824900 6371.5444 12242.1419 5079.4486 246.0075 -113202.2142 1163.8512 2.1369 0.0000 35310.7881 -52786.2956 309.3712 -88097.0837 -52600.6648 309.6613 -12484.3939 -276.4570 458040.0459 -5.3738 -5.6590 SMD 825000 -10.5624 -11.0721 1.80997 0 0 -325.298 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 825000 WRITING COORDINATES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 825000 -11436.8 169.215 112.226 169.215 -11072.4 173.888 96.4185 182.372 -13371.4 GPRESSURE: 825000 981.086 194.417 252.001 302.882 882.957 128.446 130.457 35.6874 -1184.03 PRESSAVG: 825000 593.68 51.8086 167.111 51.8086 545.108 87.8541 152.043 94.3473 -1126.3 GPRESSAVG: 825000 589.474 60.6059 160.558 58.8825 543.13 91.6249 156.613 93.3072 -1120.55 TIMING: 825000 CPU: 19173.4, 0.0232544/step Wall: 19173.4, 0.0232544/step, 33.4282 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 825000 6435.1217 12195.6507 5095.4725 243.7204 -113532.1868 1545.4277 3.0631 0.0000 35176.7754 -52836.9553 308.1970 -88013.7307 -52652.0802 309.0419 -11960.1941 226.6698 456948.8194 4.1615 4.0179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 825000 SMD 825100 -10.3598 -11.0221 1.55856 0 0 -307.9 PRESSURE: 825100 -11586 214.132 -104.707 214.132 -11536.8 81.3608 -120.82 85.6529 -13245.4 GPRESSURE: 825100 752.973 75.4158 118.808 -19.3917 565.439 24.3272 -71.63 10.7936 -1218.84 PRESSAVG: 825100 625.651 61.2287 -7.55355 61.2287 573.348 7.07503 -23.7439 13.7164 -1218.88 GPRESSAVG: 825100 622.888 51.0837 -5.67531 52.859 582.002 -0.212989 -26.0905 7.58947 -1224.42 ENERGY: 825100 6502.4156 12233.6887 5127.2839 232.3680 -113690.7075 1305.3861 1.7736 0.0000 35471.2520 -52816.5397 310.7770 -88287.7917 -52631.7411 310.2327 -12122.7401 33.1894 456076.5056 -6.6285 -6.5108 SMD 825200 -10.1495 -10.8499 1.67588 0 0 -316.121 PRESSURE: 825200 -11418.8 -3.2538 -233.642 -3.2538 -11058.2 88.7083 -243.608 84.4157 -12838.9 GPRESSURE: 825200 830.61 -100.599 -52.7396 -139.888 512.102 70.8071 -84.5686 121.707 -875.888 PRESSAVG: 825200 619.666 57.5057 44.4644 57.5057 516.269 146.841 32.319 147.166 -1143.53 GPRESSAVG: 825200 612.808 56.087 41.3149 53.7665 513.661 148.965 34.9989 149.668 -1138.94 ENERGY: 825200 6387.4784 12358.0189 5106.2882 231.8667 -113466.1428 1320.5893 1.8606 0.0000 35229.4985 -52830.5421 308.6590 -88060.0406 -52641.3200 310.6446 -11771.9827 155.6079 456250.1571 -2.5321 -4.1568 SMD 825300 -10.7894 -11.1401 1.6395 0 0 -313.663 PRESSURE: 825300 -11807.5 215.043 474.076 215.043 -11459.2 156.766 462.315 152.569 -13359 GPRESSURE: 825300 396.538 79.5874 336.583 219.985 698.671 23.1543 292.152 -3.56363 -1156.47 PRESSAVG: 825300 563.866 57.3547 7.04564 57.3547 536.337 7.06464 -6.25864 5.49103 -1105.79 GPRESSAVG: 825300 564.983 66.0223 20.4028 57.0015 534.989 9.31281 -5.70213 17.7601 -1100.96 ENERGY: 825300 6396.8395 12168.3289 5085.0247 229.5466 -113275.8331 1121.2765 1.5267 0.0000 35444.5095 -52828.7807 310.5427 -88273.2902 -52644.6063 310.0707 -12208.5558 -20.4203 457138.1004 -1.8637 -0.3289 SMD 825400 -10.8512 -10.9989 1.27507 0 0 -288.412 PRESSURE: 825400 -11657.4 25.4909 289.006 25.4909 -12489.6 -187.93 280.808 -186.188 -13507.6 GPRESSURE: 825400 694.95 -124.661 35.849 -21.8039 165.868 -235.434 82.9136 -178.753 -1153.78 PRESSAVG: 825400 682.959 49.3291 187.33 49.3291 492.963 11.7866 179.431 13.7765 -1127.95 GPRESSAVG: 825400 691.177 50.4422 180.366 42.7254 499.065 9.86578 173.305 5.66409 -1128.25 ENERGY: 825400 6443.2547 12333.6198 5059.3240 267.1557 -113598.6838 1243.9646 0.4598 0.0000 35346.9593 -52903.9460 309.6881 -88250.9053 -52718.9799 309.8822 -12551.5336 -97.6542 456370.4927 15.9895 20.6634 SMD 825500 -10.5251 -10.9527 1.34757 0 0 -293.519 PRESSURE: 825500 -11655.4 188.618 444.652 188.618 -12576 -186.732 432.955 -194.879 -13302.7 GPRESSURE: 825500 615.612 114.783 -52.7186 63.4979 415.526 -98.7649 139.665 84.6885 -1221.7 PRESSAVG: 825500 848.643 46.154 59.2325 46.154 483.522 66.8588 51.8432 61.9803 -1249.91 GPRESSAVG: 825500 841.408 36.1323 56.2587 62.3971 487.231 63.6725 49.5192 72.1538 -1253.45 ENERGY: 825500 6365.2109 12388.6009 5106.5590 238.8666 -113862.2109 1451.7626 1.5043 0.0000 35417.7198 -52891.9868 310.3080 -88309.7066 -52705.1604 310.6982 -12511.3621 -63.5199 456519.8117 27.4171 25.0626 SMD 825600 -10.5962 -11.2999 1.39787 0 0 -297.083 PRESSURE: 825600 -11051.3 34.383 288.295 34.383 -11988.3 -6.83233 274.481 -16.5549 -13350.6 GPRESSURE: 825600 747.174 -232.709 58.5406 -105.045 711.054 -54.3893 226.881 131.165 -1197.23 PRESSAVG: 825600 732.448 -3.54597 112.527 -3.54597 398.063 -46.663 97.9731 -54.7509 -1051.02 GPRESSAVG: 825600 734.376 3.78826 120.244 -11.702 390.145 -31.4674 91.8423 -61.7831 -1061.84 ENERGY: 825600 6472.7335 12260.4949 5142.7281 240.2023 -113685.7394 1431.7716 2.2590 0.0000 35242.0686 -52893.4813 308.7691 -88135.5498 -52710.1019 310.2644 -12130.0829 86.9983 455683.2787 26.4953 20.8954 SMD 825700 -10.6155 -11.0078 1.23918 0 0 -286.127 PRESSURE: 825700 -10960.7 104.195 61.9768 104.195 -11784.2 -590.881 38.5338 -589.403 -13588.1 GPRESSURE: 825700 824.794 1.4945 108.534 -51.2273 650.804 -274.979 177.621 -281.95 -1510.27 PRESSAVG: 825700 693.508 84.028 44.8078 84.028 480.031 -5.42606 25.9393 -7.79658 -1171.3 GPRESSAVG: 825700 686.716 86.0773 46.6729 91.4251 472.775 -14.7775 38.0349 -4.79806 -1162.84 ENERGY: 825700 6426.3713 12272.4568 5159.6356 250.8097 -113535.4560 1415.6359 2.7458 0.0000 35026.1412 -52981.6596 306.8773 -88007.8008 -52799.1006 309.7425 -12111.0263 -11.5562 456222.1779 0.7465 -1.1144 SMD 825800 -10.7642 -10.7048 1.00834 0 0 -270.158 PRESSURE: 825800 -11366.7 206.577 49.544 206.577 -11885.8 -40.525 29.3782 -44.7147 -13202.2 GPRESSURE: 825800 779 195.958 141.149 -120.083 507.634 202.726 20.6477 282.403 -1220.41 PRESSAVG: 825800 637.321 -2.16096 117.105 -2.16096 555.93 -20.2534 95.5821 -22.2822 -1227.31 GPRESSAVG: 825800 645.557 -6.23459 109.542 -5.2157 555.943 -17.27 104.153 -20.1833 -1224.77 ENERGY: 825800 6369.8827 12332.3161 5166.6289 264.6504 -113805.2827 1277.9392 2.0058 0.0000 35405.6480 -52986.2117 310.2023 -88391.8597 -52797.4213 309.2387 -12151.5680 22.0757 454659.9962 -11.3523 -7.7583 SMD 825900 -10.6281 -11.0611 1.50992 0 0 -305.076 PRESSURE: 825900 -11193.7 -195.969 15.0061 -195.969 -11930.6 -93.6474 -8.17672 -87.2946 -13453.2 GPRESSURE: 825900 878.91 -256.429 67.6726 -123.69 518.583 -83.6143 196.666 174.519 -1141.64 PRESSAVG: 825900 717.467 -12.8281 32.3153 -12.8281 609.695 -43.0443 10.9964 -41.2651 -1242.01 GPRESSAVG: 825900 718.457 -1.65818 36.145 -14.5046 609.647 -46.621 6.63187 -42.0683 -1249.2 ENERGY: 825900 6391.0592 12231.1757 5127.0130 244.6715 -113775.0623 1285.1035 2.7778 0.0000 35408.8032 -53084.4584 310.2299 -88493.2616 -52897.0851 310.1484 -12192.5076 85.2857 454893.8415 28.3857 26.3021 SMD 826000 -10.6078 -11.1617 1.33309 0 0 -292.86 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 826000 -11756.3 -123.177 -58.4999 -123.177 -11498.1 78.2968 -71.9751 87.4563 -13914.1 GPRESSURE: 826000 624.179 38.1807 -196.569 -46.5128 678.306 -66.9214 144.227 26.3843 -1635.07 PRESSAVG: 826000 626.288 -37.6504 16.9021 -37.6504 672.383 -24.4623 2.49886 -17.1144 -1308 GPRESSAVG: 826000 626.498 -35.6183 19.5757 -29.1614 676.208 -29.9549 -7.59438 -8.17915 -1300.57 TIMING: 826000 CPU: 19196.5, 0.0231231/step Wall: 19196.5, 0.0231231/step, 33.2331 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 826000 6427.8270 12225.4569 5123.3375 246.0965 -113871.7131 1491.3901 1.6358 0.0000 35184.2007 -53171.7685 308.2621 -88355.9692 -52988.4315 308.8479 -12389.4903 -110.8608 456502.6360 -3.1083 0.7125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 826000 WRITING COORDINATES TO DCD FILE AT STEP 826000 WRITING COORDINATES TO RESTART FILE AT STEP 826000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 826000 FINISHED WRITING RESTART VELOCITIES SMD 826100 -10.7153 -11.3276 1.49685 0 0 -304.308 PRESSURE: 826100 -11619.2 -93.3792 198.972 -93.3792 -11255.5 97.5501 173.719 101.915 -12944.1 GPRESSURE: 826100 1019.53 92.9183 259.445 120.042 1016.07 -52.406 229.403 -10.5334 -748.526 PRESSAVG: 826100 549.667 -7.63518 19.7283 -7.63518 615.496 44.4739 4.42801 46.3308 -1231.38 GPRESSAVG: 826100 557.327 -25.6689 18.7124 -4.17405 614.483 44.0599 2.82484 26.6604 -1235.39 ENERGY: 826100 6381.2265 12199.7860 5073.2493 254.2672 -113722.7014 1502.5234 3.3665 0.0000 35128.5383 -53179.7442 307.7744 -88308.2825 -52993.2571 308.6686 -11939.5734 429.0249 455166.3330 -22.0710 -21.1930 SMD 826200 -10.7878 -11.4809 1.39137 0 0 -297.048 PRESSURE: 826200 -11964.3 -404.523 28.6105 -404.523 -11493.3 49.0723 15.0339 58.1799 -13536 GPRESSURE: 826200 374.231 -270.408 129.085 -180.244 719.754 52.0079 -34.7016 122.436 -1365.97 PRESSAVG: 826200 650.516 -9.61757 103.112 -9.61757 562.525 -42.5145 85.9748 -34.6556 -1151.79 GPRESSAVG: 826200 643.968 3.54583 104.423 -22.9146 559.459 -36.947 92.3373 -29.3134 -1151.89 ENERGY: 826200 6432.6747 12192.6268 5101.8474 265.8064 -113737.9150 1290.6439 3.4001 0.0000 35258.3339 -53192.5817 308.9116 -88450.9156 -53011.0623 309.0067 -12331.1931 -90.6610 456159.1684 20.4182 17.1783 SMD 826300 -10.8207 -11.3978 1.65868 0 0 -315.69 PRESSURE: 826300 -11392.1 -416.958 -17.9315 -416.958 -11788.4 -105.552 -24.0945 -98.712 -13389.3 GPRESSURE: 826300 753.797 -385.855 -73.6639 -103.258 472.909 -79.8837 -59.4019 59.8648 -1407.83 PRESSAVG: 826300 638.933 -209.129 89.2969 -209.129 646.653 42.8498 84.2183 46.335 -1276.38 GPRESSAVG: 826300 638.544 -212.436 90.6655 -205.104 644.509 46.3142 90.9341 43.3122 -1271.16 ENERGY: 826300 6389.6999 12224.0220 5138.6476 265.2008 -113858.6986 1337.9365 3.9099 0.0000 35232.8875 -53266.3943 308.6886 -88499.2819 -53083.8589 308.5521 -12189.9194 -60.3737 456595.2231 3.0693 3.9638 SMD 826400 -10.6642 -11.3898 1.32828 0 0 -292.804 PRESSURE: 826400 -11123.5 -245.576 239.732 -245.576 -11643.1 -118.325 223.92 -109.202 -13552.7 GPRESSURE: 826400 832.507 -215.088 142.289 140.909 741.236 -77.3231 185.379 -69.555 -1318.26 PRESSAVG: 826400 570.9 -131.495 76.4099 -131.495 559.272 54.9075 67.0327 62.1616 -1113.8 GPRESSAVG: 826400 572.228 -130.023 73.8746 -130.537 564.489 52.7513 64.8505 66.1388 -1116.94 ENERGY: 826400 6349.8784 12270.4437 5117.0808 244.2270 -113967.1984 1478.5848 2.8764 0.0000 35163.0569 -53341.0504 308.0768 -88504.1073 -53157.6369 309.3363 -12106.4210 85.1622 456657.7877 5.4565 6.5932 SMD 826500 -10.7674 -11.3279 1.43026 0 0 -299.959 PRESSURE: 826500 -10894.9 -270.205 -41.6424 -270.205 -11826.2 55.0919 -62.1589 76.4974 -12960.6 GPRESSURE: 826500 1261.96 -47.8001 197.78 -33.5994 696.196 92.1329 67.3434 82.6934 -850.068 PRESSAVG: 826500 759.464 -66.7632 36.0415 -66.7632 531.554 35.1575 20.2403 50.3767 -1283.77 GPRESSAVG: 826500 752.128 -63.3774 34.6039 -71.7673 537.575 41.8305 16.3927 46.6505 -1287.06 ENERGY: 826500 6339.0891 12197.4451 5123.8066 245.3362 -114255.1793 1692.2315 3.1158 0.0000 35313.8289 -53340.3263 309.3978 -88654.1551 -53155.2517 309.1837 -11893.8949 369.3620 455529.9461 2.4152 0.8794 SMD 826600 -10.4776 -11.1687 1.48334 0 0 -303.716 PRESSURE: 826600 -11531.1 -45.3785 -142.354 -45.3785 -11866.2 73.4865 -165.012 89.3037 -13067 GPRESSURE: 826600 680.158 32.3738 -122.176 19.7132 414.352 159.838 -157.245 25.7302 -1189 PRESSAVG: 826600 619.289 -118.94 15.7845 -118.94 453.888 62.7734 -7.0481 80.3325 -1103.6 GPRESSAVG: 826600 620.893 -129.151 17.0494 -113.317 453.228 48.844 -6.93076 78.5028 -1103.36 ENERGY: 826600 6417.2636 12271.2744 5124.1052 255.7269 -113717.3376 1186.7912 3.6573 0.0000 35278.0046 -53180.5145 309.0839 -88458.5191 -53001.4666 308.8738 -12154.7655 -31.4954 455947.6183 -10.1422 -9.7459 SMD 826700 -10.4226 -11.0983 1.67537 0 0 -317.128 PRESSURE: 826700 -11927.8 196.045 22.7436 196.045 -12141.4 178.919 -5.76207 188.527 -14013.1 GPRESSURE: 826700 510.554 4.64334 36.7114 85.7986 -160.092 -40.9143 -156.921 9.14025 -1772.29 PRESSAVG: 826700 615.556 101.641 67.2026 101.641 682.921 101.4 39.8976 115.502 -1296.76 GPRESSAVG: 826700 623.118 94.7014 70.9618 87.3384 678.253 111.731 39.5921 108.867 -1294.99 ENERGY: 826700 6347.3918 12345.6123 5123.4425 280.1707 -113326.9026 963.4102 3.7802 0.0000 35132.8102 -53130.2846 307.8118 -88263.0948 -52940.1816 309.3096 -12694.1037 -473.9414 457585.5811 0.5726 2.1285 SMD 826800 -10.6678 -11.3558 1.26768 0 0 -288.872 PRESSURE: 826800 -11832 240.451 323.323 240.451 -12194.3 345.488 298.821 355.725 -13431.9 GPRESSURE: 826800 536.695 210.101 311.573 56.2561 249.804 166.734 547.661 29.9022 -1196.27 PRESSAVG: 826800 526.534 -10.9809 167.875 -10.9809 483.209 10.2261 140.77 16.5443 -1029.03 GPRESSAVG: 826800 522.99 -0.982958 164.188 -5.17506 483.126 3.94551 143.334 30.3412 -1033.77 ENERGY: 826800 6428.3596 12359.7609 5026.6050 248.8203 -113190.4952 999.7339 3.4029 0.0000 34968.0784 -53155.7342 306.3686 -88123.8126 -52975.4716 308.0910 -12486.0712 -136.5917 457450.3490 -6.4301 -9.2185 SMD 826900 -10.4507 -11.4131 1.29033 0 0 -290.515 PRESSURE: 826900 -11688 245.104 244.799 245.104 -11701.3 4.8796 227.229 2.67131 -13370.2 GPRESSURE: 826900 602.34 133.522 269.846 30.3643 421.964 6.33494 111.681 -31.036 -1263.56 PRESSAVG: 826900 547.018 64.2099 71.2497 64.2099 618.871 156.894 46.7695 159.162 -1216.89 GPRESSAVG: 826900 545.138 67.4671 73.9509 66.8189 622.231 155.444 56.0999 158.282 -1217.03 ENERGY: 826900 6409.2144 12303.0337 5071.4989 246.3752 -113527.8360 1282.2014 1.8838 0.0000 35037.7006 -53175.9281 306.9785 -88213.6287 -52995.6046 308.7757 -12253.1690 -79.7536 456903.1453 -16.9992 -16.5550 SMD 827000 -10.584 -11.384 1.26495 0 0 -288.821 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 827000 -12270.6 179.174 280.847 179.174 -12007.8 -262.421 268.128 -260.989 -13442.4 GPRESSURE: 827000 71.5487 45.0051 260.597 -114.976 279.382 -99.5412 305.401 -192.794 -1401.58 PRESSAVG: 827000 633.492 -43.5265 72.2343 -43.5265 487.848 44.4878 52.2861 44.6232 -1089.16 GPRESSAVG: 827000 631.463 -51.1582 66.6808 -41.145 487.719 45.814 42.7302 45.3548 -1086.7 TIMING: 827000 CPU: 19219.8, 0.0232166/step Wall: 19219.8, 0.0232166/step, 33.3609 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 827000 6348.7990 12111.0682 5107.3107 255.8637 -113678.8959 1202.0839 0.5716 0.0000 35373.8725 -53279.3263 309.9239 -88653.1988 -53087.4276 308.6932 -12573.6036 -350.2158 457418.8026 10.7268 10.8280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 827000 WRITING COORDINATES TO DCD FILE AT STEP 827000 WRITING COORDINATES TO RESTART FILE AT STEP 827000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 827000 FINISHED WRITING RESTART VELOCITIES SMD 827100 -10.2385 -11.1151 1.43443 0 0 -300.665 PRESSURE: 827100 -11276.3 196.313 -18.6029 196.313 -12093.9 222.692 -36.23 221.64 -12954.3 GPRESSURE: 827100 1077.15 -19.3597 61.7561 81.3388 751.844 203.05 96.6473 237.591 -718.502 PRESSAVG: 827100 686.698 -9.06975 136.604 -9.06975 522.339 -15.4714 128.553 -19.3113 -1218 GPRESSAVG: 827100 693.524 5.77339 133.6 -19.1047 522.055 -13.5774 128.75 -32.1604 -1216.4 ENERGY: 827100 6333.2976 12317.1357 5085.2635 252.8323 -114156.3429 1655.7044 1.2015 0.0000 35289.1117 -53221.7961 309.1812 -88510.9078 -53025.7450 308.5564 -12108.1692 370.1634 455027.3910 -2.9862 -0.2721 SMD 827200 -10.511 -11.1117 1.21128 0 0 -285.231 PRESSURE: 827200 -11488.6 -183.804 56.7754 -183.804 -11853.6 108.969 50.9517 113.439 -12830.5 GPRESSURE: 827200 501.785 -203.251 11.9612 -168.645 561.536 168.065 174.589 70.2773 -846.357 PRESSAVG: 827200 755.852 -22.5555 203.666 -22.5555 507.201 86.9116 192.02 89.2255 -1216.92 GPRESSAVG: 827200 747.699 -27.9604 213.374 -14.1186 501.603 90.5765 194.078 102.758 -1215.6 ENERGY: 827200 6315.2442 12253.5974 5130.5696 257.4984 -113538.5080 1231.9818 1.0074 0.0000 35207.6501 -53140.9592 308.4675 -88348.6093 -52947.6655 308.9830 -12057.5613 72.3213 456007.0953 15.3763 11.2354 SMD 827300 -10.3562 -11.3001 1.26904 0 0 -289.314 PRESSURE: 827300 -10968.2 -131.437 432.654 -131.437 -11800.5 59.3961 406.206 67.7471 -12770.2 GPRESSURE: 827300 1049.28 -273.338 444.591 -103.645 805.171 -189.744 468.472 -10.658 -456.15 PRESSAVG: 827300 596.559 31.1473 138.272 31.1473 511.902 68.3925 123.02 75.8064 -1218.75 GPRESSAVG: 827300 593.635 23.304 137.81 26.8273 513.266 69.789 121.516 71.4643 -1211.67 ENERGY: 827300 6347.7516 12207.0138 5038.9154 251.9532 -113653.0174 1491.5175 2.9364 0.0000 35139.5406 -53173.3889 307.8708 -88312.9294 -52984.5374 307.8541 -11846.3291 466.1013 456063.8492 -36.7640 -34.9246 SMD 827400 -10.6265 -11.1627 1.6592 0 0 -316.49 PRESSURE: 827400 -11348 -17.719 229.053 -17.719 -11653.2 -10.3647 210.615 -11.1188 -13436.9 GPRESSURE: 827400 473.654 -62.731 236.358 13.5857 936.987 -39.8644 267.965 -20.9836 -1217.8 PRESSAVG: 827400 610.701 -62.4574 154.117 -62.4574 588.565 63.5629 130.987 64.6554 -1144.64 GPRESSAVG: 827400 616.815 -57.4304 154.444 -54.7675 587.71 55.1098 127.432 69.7246 -1148.52 ENERGY: 827400 6365.8889 12250.8767 5072.5051 247.5083 -113814.2487 1548.9664 2.6076 0.0000 35156.3568 -53169.5390 308.0181 -88325.8958 -52988.7686 308.0628 -12146.0182 64.2800 456177.4203 18.2101 18.6687 SMD 827500 -10.3465 -11.1889 1.57333 0 0 -310.594 PRESSURE: 827500 -11275.4 -264.577 262.742 -264.577 -11488.8 100.235 257.726 103.444 -13330.4 GPRESSURE: 827500 477.777 -170.336 24.3254 -50.9809 863.943 65.6821 141.587 49.7166 -1233.61 PRESSAVG: 827500 590.115 -28.1868 225.718 -28.1868 634.072 28.2817 219.037 28.6349 -1211.96 GPRESSAVG: 827500 597.606 -26.059 218.055 -34.4977 632.343 39.3357 221.056 23.0532 -1224.62 ENERGY: 827500 6340.6884 12244.6960 5030.3319 237.1998 -113626.7853 1423.9914 1.5415 0.0000 35189.8879 -53158.4483 308.3119 -88348.3362 -52979.9921 308.4604 -12031.5605 36.0372 457170.3101 4.0753 1.7775 SMD 827600 -10.7053 -11.3789 1.74268 0 0 -322.43 PRESSURE: 827600 -11700 120.558 -213.553 120.558 -11303 283.755 -235.578 283.679 -13111.9 GPRESSURE: 827600 505.825 206.817 -152.212 297.947 1029.32 331.707 -45.6955 183.035 -886.803 PRESSAVG: 827600 591.567 -41.2982 115.636 -41.2982 694.656 53.0283 105.425 51.9692 -1287.2 GPRESSAVG: 827600 587.502 -50.845 120.315 -45.8823 697.304 46.7458 107.834 50.5252 -1274.78 ENERGY: 827600 6439.0811 12165.3354 5068.8732 263.4658 -113869.4613 1639.1109 2.0028 0.0000 35025.7950 -53265.7972 306.8742 -88291.5921 -53083.4839 308.2088 -12038.2970 216.1143 456857.8372 -0.3265 3.3414 SMD 827700 -10.8428 -11.2586 1.69354 0 0 -319.085 PRESSURE: 827700 -11496.6 -180.49 135.272 -180.49 -11260.6 -233.802 115.156 -234.82 -13438.1 GPRESSURE: 827700 633.391 -18.5833 149.822 11.7197 728.682 -82.9622 -11.0945 -102.071 -1412.39 PRESSAVG: 827700 618.977 14.3959 106.759 14.3959 548.907 -31.9572 86.6749 -33.288 -1229.46 GPRESSAVG: 827700 620.458 18.2459 109.952 15.3995 552.268 -31.1503 86.0207 -37.1038 -1234.97 ENERGY: 827700 6320.1802 12087.9708 5061.1864 249.6897 -113867.0738 1485.3651 1.3017 0.0000 35301.9003 -53359.4795 309.2933 -88661.3798 -53164.9402 307.5628 -12065.0954 -16.7723 457422.9514 -20.5239 -20.7471 SMD 827800 -10.5296 -11.554 2.16025 0 0 -351.581 PRESSURE: 827800 -12007.8 -39.78 497.79 -39.78 -11543.4 -5.35113 483.08 -3.97123 -13799.5 GPRESSURE: 827800 313.518 48.0133 221.848 -110.906 566.36 92.4867 204.69 -82.7275 -1654.83 PRESSAVG: 827800 604.199 15.0705 112.679 15.0705 655.845 33.7899 93.4054 33.8558 -1227.23 GPRESSAVG: 827800 602.243 15.3025 102.438 24.1309 646.901 33.1652 86.9673 34.4346 -1229.27 ENERGY: 827800 6435.6055 12263.7860 5074.6750 252.7494 -113892.3618 1370.7303 1.6195 0.0000 35208.9148 -53284.2814 308.4786 -88493.1962 -53098.8942 308.1642 -12450.2221 -258.3172 457012.0774 10.9390 6.6255 SMD 827900 -10.2629 -11.293 2.06238 0 0 -344.851 PRESSURE: 827900 -12053.9 24.2529 412.317 24.2529 -11727.5 322.663 390.677 324.898 -13977.1 GPRESSURE: 827900 -21.7042 50.9014 265.09 -78.1874 508.609 291.307 355.489 109.508 -1627.91 PRESSAVG: 827900 684.805 -13.6574 113.053 -13.6574 640.92 -18.2011 89.679 -11.5995 -1248.53 GPRESSAVG: 827900 684.611 -7.87982 118.528 -20.6605 653.832 -22.0158 94.5889 -4.06617 -1240.82 ENERGY: 827900 6399.3582 12239.7476 5061.5275 224.2192 -113513.7845 1290.9316 3.7825 0.0000 35075.4088 -53218.8090 307.3089 -88294.2178 -53038.4099 308.5905 -12586.1601 -380.3364 457865.5923 25.7320 32.5426 SMD 828000 -10.5354 -11.3622 1.58289 0 0 -311.605 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 828000 -11261.1 -219.884 158.006 -219.884 -11324.8 -222.998 134.893 -211.377 -13500.2 GPRESSURE: 828000 595.857 -131.67 129.68 -244.299 747.228 -245.699 248.961 -153.651 -1374.51 PRESSAVG: 828000 567.098 -74.9947 200.362 -74.9947 712.633 44.5269 173.907 54.2118 -1299.88 GPRESSAVG: 828000 569.419 -79.578 206.367 -77.3422 711.679 53.3249 165.893 39.7424 -1301.78 TIMING: 828000 CPU: 19243, 0.023267/step Wall: 19243, 0.023267/step, 33.427 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 828000 6381.3823 12307.4547 5108.7381 249.7099 -113436.0130 1268.9986 2.8126 0.0000 34974.2503 -53142.6665 306.4226 -88116.9168 -52963.5438 307.8971 -12028.6820 -10.4762 457590.0698 -6.7170 -6.8931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 828000 WRITING COORDINATES TO DCD FILE AT STEP 828000 WRITING COORDINATES TO RESTART FILE AT STEP 828000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 828000 FINISHED WRITING RESTART VELOCITIES SMD 828100 -10.8278 -11.2603 1.48396 0 0 -304.802 PRESSURE: 828100 -11285.3 418.085 307.361 418.085 -11439 241.623 295.736 260.876 -13537.8 GPRESSURE: 828100 938.082 102.492 461.472 446.039 703.255 188.544 313.969 249.912 -1274.79 PRESSAVG: 828100 727.487 106.485 118.381 106.485 640.97 109.599 102.762 124.604 -1400.42 GPRESSAVG: 828100 725.182 104.365 117.897 117.207 631.645 105.221 112.417 131.152 -1402.11 ENERGY: 828100 6437.6767 12292.3497 5007.0308 254.5258 -113696.2292 1370.2071 1.5104 0.0000 35317.5852 -53015.3436 309.4307 -88332.9288 -52832.1071 308.6249 -12087.3620 122.1836 457347.2250 -10.6543 -15.0947 SMD 828200 -10.3296 -11.4879 1.44733 0 0 -302.326 PRESSURE: 828200 -11497.8 88.3401 -83.6352 88.3401 -11217 -478.294 -85.0176 -478.11 -13406.8 GPRESSURE: 828200 640.978 51.8085 242.019 27.1362 1068.89 -293.16 7.47095 -202.128 -1163.77 PRESSAVG: 828200 669.665 131.871 193.762 131.871 668.99 79.2978 188.185 88.3177 -1250.04 GPRESSAVG: 828200 673.563 134.281 182.961 124.546 673.562 80.5911 185.913 87.88 -1246.64 ENERGY: 828200 6316.6700 12254.5318 5071.9623 264.8700 -113843.5949 1562.0015 1.1152 0.0000 35285.0836 -53087.3605 309.1460 -88372.4441 -52900.7751 308.7136 -12040.4968 182.0322 457127.7811 29.5373 33.4952 LDB: ============= START OF LOAD BALANCING ============== 19292.1 LDB: ============== END OF LOAD BALANCING =============== 19292.1 SMD 828300 -10.354 -11.4537 1.74259 0 0 -322.91 PRESSURE: 828300 -11504 72.6828 -30.1474 72.6828 -11601.6 546.385 -37.3852 542.535 -13921.5 GPRESSURE: 828300 514.066 -7.08712 3.72514 248.345 632.123 382.791 159.398 187.075 -1790 PRESSAVG: 828300 567.591 62.1436 168.376 62.1436 641.383 175.429 160.735 182.261 -1273.37 GPRESSAVG: 828300 570.352 60.647 175.517 65.3679 642.74 165.43 153.221 183.953 -1273.47 ENERGY: 828300 6385.5934 12274.6789 5120.0954 258.7570 -113747.9199 1236.6261 1.2143 0.0000 35388.6271 -53082.3276 310.0531 -88470.9547 -52895.4088 309.0207 -12342.3748 -214.6033 456502.3269 -21.4646 -20.1273 LDB: ============= START OF LOAD BALANCING ============== 19294.4 LDB: TIME 19294.4 LOAD: AVG 1.53201 MAX 1.58194 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24811 LDB: TIME 19294.4 LOAD: AVG 1.53201 MAX 1.58194 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24811 LDB: ============== END OF LOAD BALANCING =============== 19294.4 SMD 828400 -10.6673 -11.2955 1.61725 0 0 -314.271 PRESSURE: 828400 -12220 278.658 276.761 278.658 -12489.6 222.882 262.771 224.175 -14106.9 GPRESSURE: 828400 228.647 73.7581 424.842 236.916 13.0559 51.0353 331.866 53.3536 -1676.26 PRESSAVG: 828400 707.848 84.4718 166.723 84.4718 616.54 161.961 154.324 157.545 -1212.47 GPRESSAVG: 828400 701.588 84.3691 164.965 78.9713 612.591 161.546 157.844 156.429 -1209.59 ENERGY: 828400 6457.2134 12254.9819 5065.7122 267.6232 -113669.2349 1226.3561 1.7398 0.0000 35318.5694 -53077.0389 309.4393 -88395.6083 -52890.2454 309.5966 -12938.8448 -478.1868 455958.9234 37.3047 34.8638 SMD 828500 -10.452 -11.3312 1.92582 0 0 -335.78 PRESSURE: 828500 -11699 272.106 44.727 272.106 -11725.2 297.059 39.5008 300.126 -14160.2 GPRESSURE: 828500 767.389 142.453 219.643 -179.521 687.459 246.827 221.101 280.396 -1549.64 PRESSAVG: 828500 583.168 41.955 234.685 41.955 580.87 106.683 229.945 105.171 -1273.32 GPRESSAVG: 828500 583.349 46.6284 238.237 43.4171 583.413 106.732 227.647 103.36 -1277.29 ENERGY: 828500 6442.0959 12451.1162 5074.7645 258.7653 -113619.1482 1341.1636 1.0697 0.0000 34917.0223 -53133.1506 305.9212 -88050.1729 -52950.2266 309.3284 -12528.1496 -31.5985 455844.0779 -36.4262 -36.8414 SMD 828600 -10.7622 -11.2365 1.91251 0 0 -334.924 PRESSURE: 828600 -11191.8 323.476 15.3793 323.476 -11550.1 296.491 -0.71631 301.119 -13494.9 GPRESSURE: 828600 691.385 212.048 161.435 42.7551 592.678 276.135 202.606 320.936 -1205.9 PRESSAVG: 828600 605.969 192.081 177.879 192.081 674.333 164.094 167.741 171.062 -1322.65 GPRESSAVG: 828600 604.288 188.237 178.797 200.701 671.213 166.52 167.906 184.782 -1325.06 ENERGY: 828600 6477.1022 12210.0723 5049.1758 227.5557 -113438.7401 1215.6448 0.9264 0.0000 35157.0748 -53101.1880 308.0244 -88258.2629 -52917.3830 308.6898 -12078.9248 26.0536 455547.2986 -14.1154 -16.5210 SMD 828700 -10.3531 -10.9642 1.65138 0 0 -316.851 PRESSURE: 828700 -11483.1 -88.3279 250.641 -88.3279 -11017.6 332.082 235.484 325.369 -12991.2 GPRESSURE: 828700 726.561 -12.5507 323.683 -19.2342 981.736 327.137 151.224 266.629 -855.232 PRESSAVG: 828700 542.865 40.6308 207.275 40.6308 584.678 185.171 191.015 181.927 -1188.93 GPRESSAVG: 828700 541.015 44.5759 204.885 48.2693 584.513 201.73 198.362 168.983 -1189.22 ENERGY: 828700 6344.3598 12279.0991 5022.4305 253.9931 -113635.5510 1361.0242 1.4088 0.0000 35182.1083 -53191.1272 308.2438 -88373.2355 -53007.9768 308.2225 -11830.6248 284.3551 455810.4698 -20.4637 -21.2320 SMD 828800 -10.3049 -10.9946 1.53677 0 0 -308.957 PRESSURE: 828800 -12289.4 -142.809 117.793 -142.809 -11169.5 142.745 107.747 129.088 -13343.2 GPRESSURE: 828800 328.626 -84.6001 19.4675 -56.0802 852.176 4.17817 72.5753 197.264 -1143.76 PRESSAVG: 828800 392.813 58.5438 118.046 58.5438 811.658 242.67 102.948 235.231 -1196.63 GPRESSAVG: 828800 404.933 64.1555 116.09 56.889 805.202 231.857 95.943 237.993 -1203.98 ENERGY: 828800 6418.2301 12284.0621 5112.0816 250.0992 -113789.2357 1355.0112 1.7338 0.0000 35208.1360 -53159.8817 308.4718 -88368.0177 -52967.5263 308.4422 -12267.3396 12.3487 454887.8101 2.6128 2.0529 SMD 828900 -10.4854 -11.1158 1.58526 0 0 -312.396 PRESSURE: 828900 -11666.8 178.999 20.0058 178.999 -10962.6 556.372 10.7128 552.797 -13590.5 GPRESSURE: 828900 468.881 256.377 119.918 325.75 864.597 94.2526 103.973 388.535 -1416.09 PRESSAVG: 828900 504.421 106.352 73.1211 106.352 750.521 210.544 63.648 198.782 -1156.33 GPRESSAVG: 828900 496.918 100.753 73.4283 94.5979 755.451 203.979 70.4512 199.075 -1148.39 ENERGY: 828900 6357.6095 12348.9976 5058.4293 247.1098 -113552.9910 1087.3780 0.7417 0.0000 35345.3225 -53107.4026 309.6737 -88452.7251 -52914.9795 309.0437 -12073.2946 -27.5375 455605.4959 32.8712 34.6605 SMD 829000 -10.5725 -11.3295 1.47371 0 0 -304.715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 829000 -12004.9 -168.944 180.985 -168.944 -11548.7 312.775 173.166 303.225 -13572.6 GPRESSURE: 829000 431.25 -7.9181 101.472 -31.038 502.044 279.64 -21.2859 96.2674 -1478.02 PRESSAVG: 829000 532.553 72.5176 91.0374 72.5176 743.849 301.279 79.0452 294.089 -1270.94 GPRESSAVG: 829000 526.504 65.5344 88.9637 69.3337 753.423 308.365 82.4688 291.736 -1270.85 TIMING: 829000 CPU: 19266.2, 0.0231402/step Wall: 19266.2, 0.0231402/step, 33.2383 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 829000 6458.2069 12273.1084 5003.2221 241.0877 -113568.3501 1146.8144 1.4915 0.0000 35325.9178 -53118.5013 309.5037 -88444.4191 -52938.0524 309.3350 -12375.4007 -181.5760 456388.5118 1.8212 3.0256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 829000 WRITING COORDINATES TO DCD FILE AT STEP 829000 WRITING COORDINATES TO RESTART FILE AT STEP 829000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 829000 FINISHED WRITING RESTART VELOCITIES SMD 829100 -10.2359 -11.0791 1.18348 0 0 -284.619 PRESSURE: 829100 -12523.4 -89.3773 89.0064 -89.3773 -11488.7 228.907 83.8685 221.548 -12919 GPRESSURE: 829100 -64.5832 -63.7093 36.3851 -206.282 547.43 184.879 71.0167 167.229 -991.723 PRESSAVG: 829100 392.864 -23.5898 138.321 -23.5898 785.186 193.223 136.014 181.017 -1121.01 GPRESSAVG: 829100 400.943 -17.1901 142.108 -8.69034 771.311 200.802 138.944 187.833 -1114.35 ENERGY: 829100 6374.2822 12337.0322 5040.3071 238.4139 -113232.6576 947.0487 1.6306 0.0000 35143.7699 -53150.1730 307.9079 -88293.9429 -52966.0001 308.7892 -12310.3651 -169.6254 455891.2044 19.0125 19.3003 SMD 829200 -10.2807 -11.2302 1.12785 0 0 -280.824 PRESSURE: 829200 -11712.1 75.4379 -13.6504 75.4379 -10839.5 438.918 -13.7647 427.46 -13394.6 GPRESSURE: 829200 618.411 -47.0731 41.3685 55.6089 1200.91 195.378 -28.4082 355.829 -1305.66 PRESSAVG: 829200 554.231 105.254 -7.58781 105.254 651.042 166.646 -10.2023 159.452 -1276.34 GPRESSAVG: 829200 554.585 113.811 -3.27895 96.5619 658.585 169.894 -17.8819 161.459 -1280.79 ENERGY: 829200 6380.8943 12230.9334 5091.0799 256.0259 -113835.2710 1404.9341 1.7579 0.0000 35487.4741 -52982.1714 310.9192 -88469.6456 -52793.6947 309.5014 -11982.0593 171.2209 454942.1596 -23.6901 -22.5395 SMD 829300 -10.2822 -11.0507 2.03319 0 0 -343.795 PRESSURE: 829300 -12302.2 184.62 -187.206 184.62 -11508.7 408.151 -195.571 403.08 -13669.6 GPRESSURE: 829300 163.745 141.185 32.8277 338.623 736.274 232.097 30.5571 309.393 -1227.03 PRESSAVG: 829300 411.564 172.987 30.9129 172.987 770.377 252.451 24.9701 245.379 -1256.64 GPRESSAVG: 829300 415.915 159.469 26.0705 162.664 772.041 237.127 35.3667 235.578 -1261.01 ENERGY: 829300 6406.3562 12238.6515 5032.7189 265.0663 -113382.9846 1166.1234 3.1214 0.0000 35261.4178 -53009.5292 308.9386 -88270.9470 -52824.4388 309.9602 -12493.4992 -109.0022 455145.3087 -24.9001 -24.3506 SMD 829400 -10.0754 -10.9011 1.70351 0 0 -320.959 PRESSURE: 829400 -11408.3 -159.163 -61.0852 -159.163 -11689.7 475.41 -76.1357 481.562 -13281.3 GPRESSURE: 829400 786.379 -62.6022 183.396 81.311 571.064 179.903 167.74 109.124 -1055.82 PRESSAVG: 829400 468.938 87.0849 5.89392 87.0849 621.096 282.449 -6.15781 281.105 -1096.39 GPRESSAVG: 829400 460.583 93.5614 -2.80575 95.4406 631.748 282.344 -8.66352 281.865 -1100.8 ENERGY: 829400 6377.3313 12423.8589 5049.3677 253.9364 -113706.4409 1316.3310 4.6354 0.0000 35306.8458 -52974.1344 309.3366 -88280.9802 -52793.6318 310.0475 -12126.4423 100.5421 456008.1723 -2.1174 -2.8236 SMD 829500 -10.3836 -10.9029 1.96397 0 0 -339.125 PRESSURE: 829500 -11791 139.432 -199.075 139.432 -11401.3 382.966 -221.525 391.258 -13170.7 GPRESSURE: 829500 312.824 39.6984 -134.998 268.057 581.871 83.7145 -103.985 156.906 -1235.71 PRESSAVG: 829500 489.123 65.8868 30.3042 65.8868 652.072 154.113 20.0817 158.752 -1152.81 GPRESSAVG: 829500 485.176 68.7246 31.0909 69.1299 640.801 153.068 18.205 169.118 -1151.63 ENERGY: 829500 6359.7314 12262.1657 5092.4917 246.0603 -113461.8677 1301.0509 4.1827 0.0000 35160.3999 -53035.7850 308.0536 -88196.1849 -52860.2084 308.9830 -12121.0029 -113.6726 455998.0602 -3.8701 -8.5513 SMD 829600 -10.6595 -11.2162 1.44435 0 0 -303.092 PRESSURE: 829600 -11517.8 25.1455 -142.762 25.1455 -11684.4 562.769 -171.778 570.093 -12713 GPRESSURE: 829600 905.692 30.6742 40.0691 -77.2361 912.476 317.182 -238.389 185.8 -548.577 PRESSAVG: 829600 527.176 121.701 15.9806 121.701 613.122 175.642 -10.4378 186.593 -1224.13 GPRESSAVG: 829600 534.687 118.741 24.9892 120.473 615.89 180.206 -19.4125 174.712 -1225.37 ENERGY: 829600 6407.4049 12230.8635 5104.0927 247.4771 -113428.3443 1333.2851 4.0400 0.0000 35094.1005 -53007.0805 307.4727 -88101.1810 -52826.1506 309.0469 -11971.6963 423.1970 454976.7291 -27.9437 -24.9320 SMD 829700 -10.7679 -11.3461 1.8161 0 0 -328.99 PRESSURE: 829700 -11677.1 335.587 -85.2843 335.587 -11632.4 149.531 -111.408 159.617 -13144 GPRESSURE: 829700 625.046 8.61555 -253.277 142.822 897.025 5.05648 -230.993 18.6633 -1024.91 PRESSAVG: 829700 564.939 33.2915 0.382822 33.2915 651.844 156.989 -25.6529 161.736 -1191.35 GPRESSAVG: 829700 558.993 28.2941 -13.009 31.2473 649.807 156.339 -21.7705 166.635 -1186.83 ENERGY: 829700 6435.7796 12282.0372 5076.5293 246.8454 -113635.8784 1319.8030 3.1401 0.0000 35368.9257 -52902.8181 309.8805 -88271.7438 -52720.6253 309.2589 -12151.1653 165.7195 455411.1814 8.4778 7.3223 SMD 829800 -11.1224 -11.1649 1.44617 0 0 -303.357 PRESSURE: 829800 -11444.2 628.706 42.3771 628.706 -12001.2 -99.1054 23.684 -97.3492 -13226.2 GPRESSURE: 829800 655.121 389.31 -72.9288 401.757 295.182 -37.6531 126.858 15.0811 -1379.75 PRESSAVG: 829800 622.674 112.913 -37.7346 112.913 533.703 73.2485 -60.7836 78.1603 -1134.6 GPRESSAVG: 829800 617.551 115.543 -33.3503 110.193 531.188 76.0568 -61.8158 81.7084 -1141.96 ENERGY: 829800 6396.3641 12256.0279 5039.4952 244.8591 -113335.3488 1090.0765 2.1865 0.0000 35355.1782 -52951.1613 309.7601 -88306.3395 -52761.9220 309.6792 -12223.8945 -143.1486 456560.9630 7.2582 2.2591 SMD 829900 -10.4333 -11.2616 1.59008 0 0 -313.425 PRESSURE: 829900 -11095.4 52.6957 297.319 52.6957 -11478.8 52.5808 269.775 50.1775 -13120.3 GPRESSURE: 829900 839.556 -25.7657 149.298 -113.537 709.925 112.935 305.032 88.4107 -878.349 PRESSAVG: 829900 579.836 71.5101 11.3602 71.5101 569.569 152.615 -11.4427 151.198 -1151.38 GPRESSAVG: 829900 590.529 71.7083 13.8447 79.2435 571.172 161.47 3.21508 150.348 -1146.38 ENERGY: 829900 6450.2038 12360.7774 5046.2147 231.1642 -113604.6976 1278.8161 2.8691 0.0000 35339.3830 -52895.2693 309.6217 -88234.6523 -52718.6130 309.6390 -11898.1825 223.7107 455522.3434 -0.6581 5.1082 SMDTITLE: TS CURRENT_POSITION FORCE SMD 830000 -10.2959 -10.9719 1.72112 0 0 -322.599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 830000 -11388.4 48.0245 165.072 48.0245 -11547.6 574.379 146.492 578.932 -13590.6 GPRESSURE: 830000 856.743 192.735 257.064 33.5389 589.663 364.387 191.464 501.277 -1466.33 PRESSAVG: 830000 548.925 70.894 117.798 70.894 690.802 238.884 94.1257 236.255 -1176.54 GPRESSAVG: 830000 547.933 76.8519 120.313 68.1227 684.609 234.188 77.7512 232.25 -1164.45 TIMING: 830000 CPU: 19289.4, 0.023219/step Wall: 19289.4, 0.023219/step, 33.345 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830000 6456.0176 12202.5161 5070.4468 246.1212 -113480.1664 1234.0761 1.8047 0.0000 35343.5715 -52925.6121 309.6584 -88269.1837 -52742.8269 310.5008 -12175.5177 -6.6418 455723.1159 21.0631 22.6968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 830000 WRITING COORDINATES TO DCD FILE AT STEP 830000 WRITING COORDINATES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART VELOCITIES SMD 830100 -10.5451 -11.4158 1.80338 0 0 -328.384 PRESSURE: 830100 -11381.6 18.2129 3.96663 18.2129 -11566.9 -8.2435 -7.36914 -8.30137 -12732.9 GPRESSURE: 830100 724.951 69.7676 86.2043 125.844 765.402 -179.632 -4.73094 -86.3066 -772.932 PRESSAVG: 830100 607.331 -5.57741 -54.5653 -5.57741 520.101 144.765 -67.9326 144.97 -1160.02 GPRESSAVG: 830100 605.701 -1.20867 -50.4688 8.24563 527.736 139.725 -59.2406 140.59 -1171.69 ENERGY: 830100 6409.6142 12385.6178 5049.5081 253.4673 -113372.3086 1084.0849 1.2865 0.0000 35199.4436 -52989.2861 308.3956 -88188.7297 -52803.0317 309.2475 -11893.8133 239.1404 455717.4614 -10.8629 -12.7515 SMD 830200 -10.4723 -11.3453 1.74146 0 0 -324.151 PRESSURE: 830200 -11931 433.667 200.492 433.667 -11191 103.995 184.237 106.533 -13598.7 GPRESSURE: 830200 408.146 235.437 159.447 206.114 1201.67 8.37825 103.207 -53.0944 -1153.95 PRESSAVG: 830200 629.019 85.8538 112.815 85.8538 548.471 147.105 100.284 147.473 -1146.01 GPRESSAVG: 830200 629.157 83.7317 104.591 74.3421 551.139 149.526 89.7172 149.27 -1140.69 ENERGY: 830200 6420.6310 12287.7951 4989.4990 234.0309 -113770.8046 1416.3358 1.4253 0.0000 35386.3421 -53034.7454 310.0331 -88421.0875 -52853.9297 308.9991 -12240.2300 151.9575 454612.2908 10.4925 13.2024 SMD 830300 -10.7667 -11.4711 1.99354 0 0 -341.735 PRESSURE: 830300 -11936.1 182.339 -120.811 182.339 -12372.4 96.504 -143.031 112.789 -13448.6 GPRESSURE: 830300 492.227 167.695 -147.192 115.928 3.86534 292.838 43.4114 221.384 -1430.85 PRESSAVG: 830300 636.506 -24.5976 47.3088 -24.5976 541.439 172.132 24.7813 186.301 -1196.89 GPRESSAVG: 830300 635.29 -26.7316 45.3467 -33.7853 536.344 164.99 27.1277 194.002 -1195.01 ENERGY: 830300 6392.3236 12250.8333 5022.3508 242.6421 -113736.0239 1369.8340 2.5229 0.0000 35381.5315 -53073.9858 309.9910 -88455.5172 -52891.0952 310.2210 -12585.7074 -311.5867 454779.8722 -6.3164 -7.7910 SMD 830400 -10.1842 -10.8906 1.72132 0 0 -322.891 PRESSURE: 830400 -11163.5 -166.55 -182.368 -166.55 -11301.5 455.11 -203.889 463.547 -13011.1 GPRESSURE: 830400 1163.13 -56.955 -207.938 -37.5154 1037.73 534.51 73.9514 457.302 -966.677 PRESSAVG: 830400 747.739 50.6995 -17.2677 50.6995 637.186 81.3267 -37.2597 89.7919 -1245.03 GPRESSAVG: 830400 747.506 50.4066 -4.49922 49.717 632.221 87.7972 -30.1132 80.2426 -1250.24 ENERGY: 830400 6368.8002 12280.0842 5091.7827 244.1072 -113712.0704 1488.1749 1.4971 0.0000 35219.9977 -53017.6264 308.5757 -88237.6241 -52828.0645 309.7800 -11825.3597 411.3954 454637.1904 46.6317 43.1636 SMD 830500 -10.246 -10.9743 1.89707 0 0 -335.172 PRESSURE: 830500 -11225.2 163.882 -12.4144 163.882 -11156.2 572.325 -28.109 595.097 -13233 GPRESSURE: 830500 978.856 55.901 82.0435 277.465 998.506 389.541 147.458 416.662 -1054.49 PRESSAVG: 830500 670.567 58.7603 100.195 58.7603 487.631 167.251 89.5412 178.181 -1228.28 GPRESSAVG: 830500 672.819 50.1525 94.7935 68.5817 495.485 166.696 83.8282 174.484 -1224.38 ENERGY: 830500 6403.3802 12441.8500 5053.5069 250.2611 -113851.6850 1540.9589 1.9191 0.0000 35056.1981 -53103.6107 307.1406 -88159.8088 -52924.2559 308.1328 -11871.4771 307.6225 454343.0059 -23.3620 -18.6905 SMD 830600 -10.6756 -11.3212 1.58431 0 0 -313.51 PRESSURE: 830600 -11566.9 24.2366 -12.3353 24.2366 -11632.2 251.722 -33.3547 270.491 -13378.1 GPRESSURE: 830600 593.536 -51.1663 93.7671 -66.1386 316.179 272.312 57.8355 166.04 -1541.29 PRESSAVG: 830600 611.002 161.172 48.8152 161.172 591.493 7.66979 33.4204 27.2739 -1216.8 GPRESSAVG: 830600 613.278 158.804 44.8943 153.626 592.123 11.6185 35.2216 37.5471 -1220.82 ENERGY: 830600 6487.0971 12211.6094 5056.0385 233.9099 -113320.4192 1066.5949 1.8962 0.0000 35161.7627 -53101.5105 308.0655 -88263.2732 -52913.7513 308.6128 -12192.3955 -210.5262 454865.3104 -4.7691 -5.1405 SMD 830700 -10.6305 -10.9895 1.88743 0 0 -334.641 PRESSURE: 830700 -12188.6 309.768 173.131 309.768 -11969.5 -10.3768 141.428 17.9781 -13703.9 GPRESSURE: 830700 382.12 208.603 60.3304 241.857 409.749 71.1667 171.424 73.7627 -1727.1 PRESSAVG: 830700 601.759 11.6311 241.129 11.6311 617.028 21.5353 212.002 44.761 -1146.22 GPRESSAVG: 830700 600.083 18.718 244.017 18.3566 622.975 20.8865 213.083 39.4184 -1152.61 ENERGY: 830700 6411.1376 12272.4356 5043.4816 232.0952 -113295.6201 994.3227 3.3156 0.0000 35262.7612 -53076.0707 308.9504 -88338.8318 -52888.1467 309.1909 -12620.6466 -311.7426 455141.1121 24.1883 23.4840 SMD 830800 -10.6335 -10.9092 1.42871 0 0 -302.839 PRESSURE: 830800 -11867.7 -121.154 224.833 -121.154 -11515.5 -341.492 203.461 -316.906 -13732.4 GPRESSURE: 830800 744.114 -213.667 -4.90086 -129.972 741.127 -4.58236 -49.8913 -91.6126 -1438.85 PRESSAVG: 830800 566.005 12.3846 53.6307 12.3846 696.561 -27.2016 28.8331 -3.5384 -1165.91 GPRESSAVG: 830800 566.024 13.6826 47.496 8.64288 689.011 -17.5162 26.2948 -3.67394 -1161.1 ENERGY: 830800 6442.5795 12314.9708 5013.1669 248.2674 -113565.5204 1298.5554 2.8516 0.0000 35235.8078 -53009.3211 308.7142 -88245.1289 -52826.3065 309.0578 -12371.8609 15.4643 455308.9495 32.2177 31.3114 SMD 830900 -10.3164 -11.1411 1.52435 0 0 -309.553 PRESSURE: 830900 -11951 331.438 336.878 331.438 -11344 -320.451 314.687 -297.779 -13149.6 GPRESSURE: 830900 387.319 196.634 361.332 282.659 882.401 -53.7718 385.672 -47.6145 -1058.1 PRESSAVG: 830900 572.308 3.35351 115.959 3.35351 666.91 -45.8338 94.4017 -21.0833 -1223.28 GPRESSAVG: 830900 567.455 5.64831 126.308 -0.131142 660.674 -58.7469 88.678 -14.5018 -1219.04 ENERGY: 830900 6433.7981 12298.3400 5075.6231 244.7723 -113380.4325 1136.5305 3.0039 0.0000 35200.7434 -52987.6212 308.4070 -88188.3646 -52804.0359 309.2758 -12148.1853 70.5404 455190.6115 5.3122 3.0298 SMD 831000 -10.4765 -11.0627 1.32221 0 0 -295.578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 831000 -11978.2 198.278 -21.1325 198.278 -11627.1 -129.597 -40.0995 -117.246 -13405.3 GPRESSURE: 831000 97.5392 64.0672 80.713 33.3393 686.064 0.243253 58.155 -49.5936 -1048.34 PRESSAVG: 831000 491.279 92.841 70.2689 92.841 649.88 -53.244 48.2996 -38.4879 -1186.75 GPRESSAVG: 831000 493.929 92.5276 70.3514 93.7158 656.563 -62.4429 52.8809 -38.8294 -1193.38 TIMING: 831000 CPU: 19312.6, 0.0231667/step Wall: 19312.6, 0.0231667/step, 33.2636 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 831000 6438.5544 12293.4914 5099.7587 246.5529 -113623.7655 1408.2981 1.5290 0.0000 35140.2982 -52995.2827 307.8774 -88135.5809 -52815.4044 308.9006 -12336.8771 -88.2442 454846.5684 -15.1971 -14.2970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 831000 WRITING COORDINATES TO DCD FILE AT STEP 831000 WRITING COORDINATES TO RESTART FILE AT STEP 831000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 831000 FINISHED WRITING RESTART VELOCITIES SMD 831100 -10.1726 -10.8841 1.27188 0 0 -292.151 PRESSURE: 831100 -11348.8 41.2158 217.487 41.2158 -12081.1 -406.021 197.679 -388.369 -13547.9 GPRESSURE: 831100 463.974 -51.2745 109.355 41.5229 265.174 -139.079 335.284 -259.709 -1221.43 PRESSAVG: 831100 634.791 87.0045 116.414 87.0045 653.875 -46.7256 101.994 -37.7501 -1224.92 GPRESSAVG: 831100 632.714 86.4325 118.404 87.0371 657.298 -37.3099 96.0519 -33.9624 -1219.41 ENERGY: 831100 6496.0435 12213.3099 5054.4157 236.9647 -113518.6848 1118.1845 2.6704 0.0000 35454.7894 -52942.3068 310.6328 -88397.0961 -52756.9160 309.6274 -12325.9416 -164.0954 454940.1408 21.2495 23.5335 SMD 831200 -10.2671 -11.1124 1.21592 0 0 -288.332 PRESSURE: 831200 -10886 173.659 284.427 173.659 -11039.4 -500.479 272.836 -489.389 -12832.4 GPRESSURE: 831200 1107.79 63.6976 137.828 70.991 1170.28 -342.827 438.932 -157.457 -662.772 PRESSAVG: 831200 668.287 105.545 75.5413 105.545 631.663 -71.2219 67.7874 -59.2557 -1254.05 GPRESSAVG: 831200 669.121 92.5764 72.5953 111.045 622.46 -63.3835 70.2991 -60.5505 -1257.92 ENERGY: 831200 6446.9669 12353.5565 5076.4938 250.0771 -113615.3701 1370.5961 1.7013 0.0000 35153.6993 -52962.2792 307.9948 -88115.9784 -52779.0027 309.8425 -11585.9330 538.4316 454739.9684 15.3015 11.2193 SMD 831300 -10.1886 -11.0163 1.28618 0 0 -293.283 PRESSURE: 831300 -11496.1 -83.0115 232.649 -83.0115 -11519.8 -76.1843 212.993 -63.0344 -13537.1 GPRESSURE: 831300 647.098 73.0765 200.766 -101.919 881.002 22.5256 270.271 -52.1907 -1218.81 PRESSAVG: 831300 571.81 -26.7572 126.604 -26.7572 643.872 -59.3036 110.018 -42.8595 -1272.16 GPRESSAVG: 831300 581.708 -9.73037 123.734 -23.4618 644.172 -69.6036 120.545 -44.454 -1271.99 ENERGY: 831300 6378.9682 12412.7184 5081.7598 259.9695 -113813.5140 1434.1949 2.3797 0.0000 35291.4674 -52952.0561 309.2019 -88243.5235 -52768.1432 310.1281 -12184.3357 103.0982 454927.2054 -18.8254 -15.3700 SMD 831400 -10.6353 -11.1896 1.58934 0 0 -314.416 PRESSURE: 831400 -11697.9 -70.2768 103.146 -70.2768 -12042.5 -286.781 73.9807 -268.378 -13505.9 GPRESSURE: 831400 642.221 -168.594 122.205 -252.226 287.319 -86.8611 49.7583 -127.185 -1336.97 PRESSAVG: 831400 621.187 -44.7068 187.958 -44.7068 648.864 -22.4799 162.162 -10.7215 -1318.07 GPRESSAVG: 831400 619.872 -40.5258 185.731 -48.7493 646.188 -27.1554 146.457 -1.68781 -1310.71 ENERGY: 831400 6441.5383 12286.8873 5052.7098 248.1896 -113452.7977 1214.6827 3.9617 0.0000 35310.7734 -52894.0549 309.3710 -88204.8283 -52708.8526 309.7290 -12415.4564 -135.8109 455776.7709 -16.0066 -14.8829 SMD 831500 -10.4121 -11.2289 1.8788 0 0 -334.597 PRESSURE: 831500 -11820.9 6.80239 130.233 6.80239 -11690.1 -29.7808 114.66 -22.2602 -13182.7 GPRESSURE: 831500 705.562 119.147 -80.1167 56.9658 687.986 130.463 178.523 195.746 -799.65 PRESSAVG: 831500 625.643 -30.0242 69.6079 -30.0242 658.628 25.0557 49.4876 41.8947 -1247.64 GPRESSAVG: 831500 611.734 -45.3676 70.1164 -35.2478 661.397 29.777 53.571 30.5315 -1246.83 ENERGY: 831500 6338.0840 12269.9987 5048.9460 247.0087 -113593.7330 1164.6092 2.2906 0.0000 35531.1299 -52991.6660 311.3017 -88522.7959 -52795.9399 309.9271 -12231.2244 197.9660 453951.8758 12.2108 8.7668 SMD 831600 -10.5589 -11.2027 1.83743 0 0 -331.792 PRESSURE: 831600 -12550.3 -38.7595 -72.0265 -38.7595 -11693.7 -35.7792 -93.0244 -26.7404 -13904.4 GPRESSURE: 831600 161.241 75.4679 84.8282 192.627 707.914 125.385 245.323 55.2174 -1469.3 PRESSAVG: 831600 577.974 -125.436 195.2 -125.436 768.927 -12.0572 177.867 -6.2923 -1303.1 GPRESSAVG: 831600 591.1 -116.453 197.601 -122.271 764.153 -16.6092 179.145 -5.37455 -1314.52 ENERGY: 831600 6413.9696 12305.8401 5077.6225 242.7238 -113677.2693 1336.8300 2.3228 0.0000 35383.2588 -52914.7018 310.0061 -88297.9606 -52728.7210 309.9843 -12716.1195 -200.0491 454558.6831 14.5992 13.5767 SMD 831700 -10.6215 -10.9716 1.49109 0 0 -307.798 PRESSURE: 831700 -11395.8 -251.195 82.7109 -251.195 -10924.1 -62.4678 70.1288 -53.6461 -13393.5 GPRESSURE: 831700 911.672 -187.708 178.211 -130.668 1103.74 -13.8036 164.643 55.012 -975.487 PRESSAVG: 831700 636.907 -60.5453 89.8366 -60.5453 724.296 35.9062 73.3786 46.8575 -1377.48 GPRESSAVG: 831700 629.807 -66.9928 87.8167 -59.4785 731.317 44.5907 75.2066 43.9461 -1370.71 ENERGY: 831700 6391.0121 12460.5975 5055.5398 265.9509 -113765.1528 1518.1289 2.0571 0.0000 35111.9070 -52959.9595 307.6287 -88071.8664 -52777.1702 308.9504 -11904.4607 346.6416 454854.9468 -5.4265 -3.1945 SMD 831800 -10.7141 -10.8521 1.84952 0 0 -332.771 PRESSURE: 831800 -11672.9 -316.48 44.6948 -316.48 -11256 -144.602 16.2473 -137.696 -14206.9 GPRESSURE: 831800 483.026 -282.207 146.733 -222.068 770.334 7.32877 78.0249 -106.94 -1681.69 PRESSAVG: 831800 598.623 -61.46 102.257 -61.46 838.566 -55.9628 82.752 -46.9569 -1358.8 GPRESSAVG: 831800 598.369 -56.7072 106.129 -61.521 832.116 -57.2332 78.6785 -45.0754 -1361.7 ENERGY: 831800 6481.0843 12335.2914 5040.1389 260.0393 -113457.7306 1217.7717 4.0491 0.0000 35144.5329 -52974.8229 307.9145 -88119.3558 -52793.0267 309.0030 -12378.5746 -142.7772 455375.0107 26.1285 22.9267 SMD 831900 -10.608 -10.7972 1.68483 0 0 -321.398 PRESSURE: 831900 -11158.1 -265.72 77.0471 -265.72 -10780.7 -60.5952 45.5303 -40.6487 -13492.7 GPRESSURE: 831900 1302.19 -261.394 -74.493 -113.593 1225.42 -19.2944 -4.71611 142.354 -1177.2 PRESSAVG: 831900 598.419 -145.672 -12.5481 -145.672 657.406 -110.131 -43.752 -95.6855 -1286.5 GPRESSAVG: 831900 600.331 -146.51 -16.2924 -148.472 657.849 -111.201 -50.4471 -89.3019 -1288.53 ENERGY: 831900 6462.1893 12356.2894 5075.8850 266.0725 -113841.6256 1410.3798 4.7481 0.0000 35264.6404 -53001.4211 308.9668 -88266.0615 -52821.5934 309.4569 -11810.5153 450.1362 454973.2789 -10.2247 -10.1163 SMD 832000 -10.6696 -11.0186 1.63244 0 0 -317.828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 832000 -11738.9 -313.954 75.7881 -313.954 -11581.6 81.4648 44.1906 92.9578 -13341.7 GPRESSURE: 832000 461.751 -256.404 -101.938 34.3451 388.519 -42.9637 -102.124 55.8613 -1393.92 PRESSAVG: 832000 563.081 -125.213 72.325 -125.213 670.343 66.3466 42.2641 85.1753 -1145.22 GPRESSAVG: 832000 561.627 -117.983 73.6117 -110.371 676.571 66.6855 54.8244 83.2371 -1147.24 TIMING: 832000 CPU: 19335.7, 0.0231734/step Wall: 19335.7, 0.0231734/step, 33.2667 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 832000 6407.5615 12317.9539 5020.8864 232.0598 -113706.9863 1291.0846 4.0689 0.0000 35422.5982 -53010.7730 310.3508 -88433.3712 -52819.1655 309.4810 -12220.7302 -181.2179 455668.3826 29.4014 30.3202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 832000 WRITING COORDINATES TO DCD FILE AT STEP 832000 WRITING COORDINATES TO RESTART FILE AT STEP 832000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 832000 FINISHED WRITING RESTART VELOCITIES SMD 832100 -10.7348 -10.9076 1.626 0 0 -317.449 PRESSURE: 832100 -11789.2 -183.98 -83.659 -183.98 -12117.6 190.427 -111.609 197.628 -13726.7 GPRESSURE: 832100 313.61 -51.5658 -116.497 -183.177 267.585 319.409 -224.144 82.5815 -1565.22 PRESSAVG: 832100 600.596 -92.5036 -55.5942 -92.5036 513.353 16.9752 -83.4551 28.4601 -1099.09 GPRESSAVG: 832100 603.108 -95.5271 -55.8711 -116.214 518.908 31.4035 -74.7896 23.018 -1095.48 ENERGY: 832100 6413.6281 12291.5204 5081.3679 260.3019 -113493.1913 1088.5908 2.1254 0.0000 35313.9886 -53041.6683 309.3992 -88355.6569 -52858.8514 309.6795 -12544.4948 -328.0084 456513.1496 4.9523 8.8461 SMD 832200 -10.2175 -10.8456 1.79812 0 0 -329.478 PRESSURE: 832200 -11750.1 -317.097 -92.3675 -317.097 -12259.5 -182.617 -114.92 -188.376 -13690.9 GPRESSURE: 832200 426.201 -22.5269 -197.601 -163.857 414.718 -215.298 -112.674 -254.876 -1304.12 PRESSAVG: 832200 546.944 36.7021 7.81618 36.7021 620.08 96.1119 -20.3751 95.3012 -1231.95 GPRESSAVG: 832200 542.426 35.2877 13.3127 45.8885 621.94 87.7308 -24.4212 104.869 -1225.34 ENERGY: 832200 6436.4634 12330.8098 5060.2801 260.6018 -113805.5628 1244.7874 3.5535 0.0000 35421.0844 -53047.9823 310.3375 -88469.0668 -52864.4326 310.4506 -12566.8341 -154.4021 454907.9437 -21.6416 -20.3250 LDB: ============= START OF LOAD BALANCING ============== 19384.7 LDB: ============== END OF LOAD BALANCING =============== 19384.7 SMD 832300 -10.3859 -10.9731 1.67168 0 0 -320.762 PRESSURE: 832300 -11715.5 340.734 -42.9069 340.734 -11688 -99.4447 -65.7516 -99.3218 -13870.6 GPRESSURE: 832300 363.294 269.555 -81.3152 118.901 534.377 -24.5954 -94.7282 -51.8107 -1472.42 PRESSAVG: 832300 642.059 75.0973 26.3294 75.0973 592.427 73.3669 1.49989 70.4219 -1297.61 GPRESSAVG: 832300 646.328 70.1518 24.6462 76.4846 583.141 69.5952 -1.58297 63.1018 -1299.6 ENERGY: 832300 6483.6903 12362.2144 5075.0659 244.4698 -113608.3774 1162.7712 2.6530 0.0000 35221.3037 -53056.2091 308.5872 -88277.5128 -52871.6373 310.4678 -12424.6968 -191.5834 455325.8344 -21.0407 -23.3776 LDB: ============= START OF LOAD BALANCING ============== 19387.1 LDB: TIME 19387.1 LOAD: AVG 1.53607 MAX 1.59476 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25298 LDB: TIME 19387.1 LOAD: AVG 1.53607 MAX 1.59476 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25298 LDB: ============== END OF LOAD BALANCING =============== 19387.1 SMD 832400 -10.701 -11.1843 1.66897 0 0 -320.644 PRESSURE: 832400 -11223.5 -13.5257 -431.708 -13.5257 -11648.1 -309.25 -464.52 -302.898 -13586.6 GPRESSURE: 832400 1028.77 -177.592 -8.44881 185.281 800.499 -113.877 -23.0934 -122.491 -1134.52 PRESSAVG: 832400 603.833 -57.5735 -55.0528 -57.5735 654.527 77.1513 -81.4686 78.7147 -1213.9 GPRESSAVG: 832400 595.657 -62.5569 -63.631 -50.8057 654.901 75.3067 -75.7222 83.2797 -1214.13 ENERGY: 832400 6419.8959 12365.9985 5095.7268 269.0599 -113488.6568 1130.4320 4.1322 0.0000 35169.1994 -53034.2123 308.1307 -88203.4117 -52849.3787 309.1547 -12152.7503 231.5816 454612.9157 14.8185 12.1436 SMD 832500 -10.4165 -10.5727 1.91242 0 0 -337.628 PRESSURE: 832500 -11714 -32.395 -355.377 -32.395 -11745.7 -70.4084 -377.16 -64.5506 -14402.8 GPRESSURE: 832500 449.742 -77.2175 17.813 44.0583 673.082 109.264 111.924 192.739 -2018.06 PRESSAVG: 832500 609.449 23.4187 -36.1112 23.4187 599.767 56.8818 -68.3029 63.0495 -1312.6 GPRESSAVG: 832500 620.102 28.5378 -30.2951 20.2425 594.951 56.5536 -66.9073 56.6267 -1317.82 ENERGY: 832500 6511.0075 12246.2418 5077.8393 248.7358 -113503.2812 1198.8365 1.9754 0.0000 35229.4767 -52989.1682 308.6588 -88218.6449 -52806.0235 308.7946 -12620.7964 -298.4103 455881.9778 -34.4613 -34.2569 SMD 832600 -10.8625 -10.9895 1.81135 0 0 -330.675 PRESSURE: 832600 -11493.5 57.8175 -57.5244 57.8175 -12164.2 521.166 -73.5219 536.994 -13086.4 GPRESSURE: 832600 412.131 159.139 189.627 93.298 234.231 422.455 168.247 399.341 -1238.55 PRESSAVG: 832600 701.077 19.6273 -29.8834 19.6273 559.015 62.7703 -48.1605 73.179 -1155.9 GPRESSAVG: 832600 695.222 22.2122 -27.5662 17.0345 561.321 66.2138 -49.2811 71.9971 -1163.86 ENERGY: 832600 6432.5497 12327.1443 5155.0614 249.0092 -113766.7591 1419.9320 1.5939 0.0000 35241.3950 -52940.0735 308.7632 -88181.4686 -52756.9131 309.4763 -12248.0322 -197.3965 456230.6837 34.7306 30.8957 SMD 832700 -10.7573 -11.1681 1.93444 0 0 -339.296 PRESSURE: 832700 -11643.2 -274.292 -179.624 -274.292 -11738.5 -167.953 -193.533 -158.128 -12718.9 GPRESSURE: 832700 475 -97.6977 31.8881 -197.277 595.571 -73.9973 23.3985 48.1994 -865.275 PRESSAVG: 832700 434.418 45.9875 72.2991 45.9875 589.576 75.5716 54.9089 87.1187 -1083.06 GPRESSAVG: 832700 440.379 53.5874 76.9002 49.2103 589.07 80.8496 46.3946 89.2799 -1081.28 ENERGY: 832700 6399.5107 12223.7816 5046.3956 252.4000 -113791.5972 1490.3477 1.4188 0.0000 35422.3773 -52955.3654 310.3488 -88377.7427 -52767.0397 310.2313 -12033.5210 68.4322 456794.6798 -19.6886 -17.2765 SMD 832800 -10.5952 -11.1335 1.85267 0 0 -333.685 PRESSURE: 832800 -11697.1 -3.4408 155.613 -3.4408 -11512.8 -93.8696 135.525 -77.646 -12993.6 GPRESSURE: 832800 653.846 97.7371 244.311 122.719 598.551 14.7783 270.338 116.805 -1003.34 PRESSAVG: 832800 528.263 -19.8321 42.0133 -19.8321 730.94 -9.7346 20.8111 3.12168 -1183.94 GPRESSAVG: 832800 529.519 -20.2984 41.9602 -22.685 729.006 -12.0895 24.6337 0.837681 -1172.16 ENERGY: 832800 6406.5603 12241.1650 5098.3993 261.8194 -114013.9696 1548.5970 1.8326 0.0000 35496.1674 -52959.4286 310.9953 -88455.5960 -52769.9408 309.7802 -12067.8361 83.0199 455582.5738 25.0891 28.7872 SMD 832900 -10.6317 -11.2534 1.91814 0 0 -338.303 PRESSURE: 832900 -12304.4 148.264 173.383 148.264 -11492.2 45.8409 164.298 61.0705 -13485.9 GPRESSURE: 832900 502.235 119.744 324.691 107.575 651.179 170.047 189.344 53.2949 -1343.63 PRESSAVG: 832900 549.242 7.39084 79.6378 7.39084 646.291 91.0542 64.6748 107.063 -1123.24 GPRESSAVG: 832900 551.294 2.82796 72.7321 8.89415 656.098 89.9746 59.812 99.2952 -1123.69 ENERGY: 832900 6407.6378 12419.3950 5145.3297 243.4459 -113823.3306 1329.5171 1.3811 0.0000 35402.5673 -52874.0568 310.1753 -88276.6242 -52683.9687 310.4281 -12427.4858 -63.4046 456524.9833 24.0975 27.9010 SMD 833000 -10.3755 -11.0933 1.99889 0 0 -343.983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 833000 -12026.5 103.737 -129.06 103.737 -11531.3 246.572 -140.649 250.685 -12869.1 GPRESSURE: 833000 812.117 -71.0064 127.881 -46.3361 801.21 87.525 56.2437 241.398 -668.706 PRESSAVG: 833000 515.026 47.3959 152.924 47.3959 524.953 73.9927 140.17 80.9868 -1144.72 GPRESSAVG: 833000 515.526 50.9978 149.179 34.9217 528.384 68.5372 147.638 80.6829 -1154.78 TIMING: 833000 CPU: 19358.8, 0.0230661/step Wall: 19358.8, 0.0230661/step, 33.1062 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 833000 6465.8563 12364.2368 5060.4683 245.3427 -113684.8242 1460.2265 1.1962 0.0000 35253.1962 -52834.3010 308.8666 -88087.4973 -52652.3924 310.4867 -12142.3088 314.8738 456874.1677 -34.9152 -36.9561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 833000 WRITING COORDINATES TO DCD FILE AT STEP 833000 WRITING COORDINATES TO RESTART FILE AT STEP 833000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 833000 FINISHED WRITING RESTART VELOCITIES SMD 833100 -11.0933 -10.6345 1.77669 0 0 -328.614 PRESSURE: 833100 -11861.3 -91.3753 153.984 -91.3753 -12184.1 173.998 135.541 184.28 -13679.1 GPRESSURE: 833100 302.813 -124.036 125.3 -115.568 196.277 140.673 140.795 243.205 -1096.43 PRESSAVG: 833100 686.754 -53.7223 141.709 -53.7223 664.693 182.316 126.807 193.626 -1191.61 GPRESSAVG: 833100 670.37 -54.7166 143.967 -35.6967 660.499 181.582 129.951 207.822 -1188.87 ENERGY: 833100 6516.6933 12432.7872 5133.0056 244.0241 -113774.2510 1309.6922 1.7837 0.0000 35281.7060 -52854.5590 309.1164 -88136.2650 -52671.3715 310.1757 -12574.8314 -199.1139 456310.6733 53.2806 47.3322 SMD 833200 -11.019 -10.5635 1.74346 0 0 -326.375 PRESSURE: 833200 -11455.3 207.885 68.1985 207.885 -11792.3 91.9906 41.3361 104.345 -12944.7 GPRESSURE: 833200 920.971 79.7011 -86.8277 129.683 276.402 68.3191 164.035 183.128 -779.763 PRESSAVG: 833200 675.689 -4.14207 123.814 -4.14207 549.63 -0.824259 101.735 13.3315 -1182.62 GPRESSAVG: 833200 678.515 -0.775506 132.048 -13.7098 534.479 4.74322 91.1001 3.89541 -1177.02 ENERGY: 833200 6412.1814 12345.1329 5129.5718 263.3045 -113547.1896 1325.5904 2.8578 0.0000 35239.4354 -52829.1153 308.7460 -88068.5507 -52646.4653 310.2436 -12064.1123 139.2033 455400.9713 14.2320 11.9918 SMD 833300 -10.0722 -10.7255 1.78768 0 0 -329.517 PRESSURE: 833300 -11545.2 124.753 506.457 124.753 -11425.2 241.316 480.42 242.897 -12761.8 GPRESSURE: 833300 595.121 -37.4247 350.798 -81.9662 668.648 254.727 355.203 43.3627 -750.858 PRESSAVG: 833300 654.998 -79.5872 117.691 -79.5872 493.094 41.024 90.8327 46.6515 -1150.49 GPRESSAVG: 833300 658.996 -87.2486 119.898 -65.4482 509.692 39.1107 97.2876 48.4133 -1157.58 ENERGY: 833300 6430.2132 12407.0355 5082.2528 262.4837 -113813.7087 1462.2832 2.4555 0.0000 35389.9119 -52777.0730 310.0644 -88166.9848 -52590.6142 310.9919 -11910.7438 170.9704 455437.6867 -0.7983 3.7022 SMD 833400 -10.5212 -11.004 2.04031 0 0 -347.138 PRESSURE: 833400 -11647.2 -244.05 349.741 -244.05 -11481.4 675.406 319.819 682.31 -13426.4 GPRESSURE: 833400 631.912 -50.7354 67.7937 -95.4268 563.288 169.476 217.421 186.533 -1061.35 PRESSAVG: 833400 616.186 -2.84701 174.862 -2.84701 536.805 68.6322 151.06 71.9502 -1112.54 GPRESSAVG: 833400 618.914 2.77598 163.905 -15.7713 537.668 63.0734 151.716 68.1895 -1109.63 ENERGY: 833400 6495.0872 12383.7575 5067.7035 269.9944 -113553.8086 1314.9432 3.0033 0.0000 35243.4265 -52775.8930 308.7810 -88019.3195 -52590.5757 310.9704 -12185.0030 44.6159 456541.2918 13.4823 15.6500 SMD 833500 -10.7112 -11.4409 1.65466 0 0 -320.413 PRESSURE: 833500 -11251.5 38.8697 156.73 38.8697 -11860.8 631.905 124.691 635.354 -13762.9 GPRESSURE: 833500 833.331 294.684 247.04 232.065 439.338 444 140.976 396.965 -1410.89 PRESSAVG: 833500 717.862 -48.0447 160.155 -48.0447 473.588 164.033 128.078 172.551 -1208.01 GPRESSAVG: 833500 718.275 -51.4696 156.223 -50.158 474.809 162.659 134.08 183.184 -1211.23 ENERGY: 833500 6448.1114 12397.2606 5099.8994 260.3861 -113577.8310 1188.7185 2.7086 0.0000 35414.2946 -52766.4517 310.2780 -88180.7463 -52582.2632 310.6830 -12291.7541 -46.0726 456469.8287 -5.5187 -6.0489 SMD 833600 -10.6389 -11.0631 1.60292 0 0 -316.888 PRESSURE: 833600 -11672.7 -87.6138 180.86 -87.6138 -11943.3 -169.644 141.065 -154.108 -13280.9 GPRESSURE: 833600 617.149 -63.6351 235.21 -59.4389 296.873 -60.8808 274.189 -176.806 -1104 PRESSAVG: 833600 598.517 -72.8856 138.068 -72.8856 563.294 81.4827 99.342 97.4599 -1063.81 GPRESSAVG: 833600 602.012 -83.765 139.199 -71.018 562.224 90.9856 93.3213 95.1476 -1054.12 ENERGY: 833600 6411.6940 12299.6102 5116.3743 241.1369 -113848.6663 1570.1444 4.2052 0.0000 35387.5604 -52817.9410 310.0438 -88205.5013 -52632.1861 310.2767 -12298.9659 -63.3271 455887.7047 32.6662 36.7044 SMD 833700 -10.5427 -11.1448 1.25738 0 0 -292.95 PRESSURE: 833700 -11941.7 180.316 155.164 180.316 -11907 -256.631 120.381 -234.315 -13656.7 GPRESSURE: 833700 165.597 161.36 78.5933 213.085 604.309 -21.6526 95.987 -20.3563 -1354.35 PRESSAVG: 833700 593.881 -40.255 82.7414 -40.255 500.364 28.5896 45.9893 43.4207 -1134.01 GPRESSAVG: 833700 591.523 -45.5746 79.0103 -32.5565 499.01 37.6656 51.3746 42.3786 -1139.28 ENERGY: 833700 6425.6567 12288.3637 5092.6493 261.8321 -113477.4131 1162.4944 3.6865 0.0000 35415.9600 -52826.7705 310.2926 -88242.7305 -52633.9778 310.4318 -12501.7858 -194.8137 456567.3973 -13.2550 -16.2478 SMD 833800 -11.1765 -10.8657 1.01929 0 0 -276.477 PRESSURE: 833800 -11636.1 83.1682 15.2595 83.1682 -11895.1 -257.269 -25.0294 -244.501 -13432.6 GPRESSURE: 833800 762.008 -16.1857 -91.5795 54.2002 531.868 -304.266 112.284 -74.2635 -894.336 PRESSAVG: 833800 722.973 -48.451 127.562 -48.451 476.933 117.987 89.2528 136.327 -1234.39 GPRESSAVG: 833800 713.199 -35.5879 134.88 -57.7401 472.603 101.022 72.7147 142.015 -1231.83 ENERGY: 833800 6384.2228 12171.4232 5098.7306 272.1588 -113658.4316 1382.9694 4.0160 0.0000 35524.2030 -52820.7078 311.2410 -88344.9108 -52636.9512 310.9697 -12321.2852 133.1800 455782.5963 -11.4951 -15.3429 SMD 833900 -10.6158 -11.0263 1.48673 0 0 -309.024 PRESSURE: 833900 -10894.4 -239.215 -52.7085 -239.215 -11872.4 42.4054 -95.6077 61.9465 -13375.4 GPRESSURE: 833900 874.972 -302.208 -9.7332 15.1709 267.881 56.2379 -122.377 285.808 -1172.34 PRESSAVG: 833900 827.725 -137.075 31.5472 -137.075 493.087 21.8682 -7.56619 43.3933 -1272.36 GPRESSAVG: 833900 827.96 -140.22 34.403 -138.194 495.584 22.5928 -5.72254 40.2113 -1277.45 ENERGY: 833900 6446.0258 12276.4570 5075.0572 245.6080 -113553.8807 1275.6904 4.7364 0.0000 35466.6232 -52763.6827 310.7365 -88230.3058 -52579.7684 310.1410 -12047.4237 -9.8305 455971.1445 16.1516 15.3642 SMD 834000 -10.7505 -11.112 1.37502 0 0 -301.332 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 834000 -11424.7 -321.865 316.67 -321.865 -11960.4 248.967 276.777 266.514 -13854.9 GPRESSURE: 834000 787.32 -138.364 66.2985 -84.9676 290.431 146.102 41.1943 341.808 -1586.08 PRESSAVG: 834000 899.108 -129.379 104.511 -129.379 384.928 145.993 66.1032 161.99 -1240.43 GPRESSAVG: 834000 904.116 -131.035 96.3705 -123.628 387.292 143.088 77.1367 159.07 -1235.55 TIMING: 834000 CPU: 19381.9, 0.0230897/step Wall: 19381.9, 0.0230897/step, 33.1338 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 834000 6374.4427 12335.3845 5111.4120 266.6733 -113310.3944 1072.9127 4.0338 0.0000 35181.6309 -52963.9046 308.2396 -88145.5355 -52771.9781 310.2707 -12413.3186 -169.4434 456841.5154 14.5368 18.6182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 834000 WRITING COORDINATES TO DCD FILE AT STEP 834000 WRITING COORDINATES TO RESTART FILE AT STEP 834000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 834000 FINISHED WRITING RESTART VELOCITIES SMD 834100 -11.1747 -11.0376 1.41073 0 0 -303.883 PRESSURE: 834100 -11236.3 -346.514 155.342 -346.514 -12272 135.644 129.532 150.584 -13659.4 GPRESSURE: 834100 903.094 -308.612 -45.0695 -94.3682 299.883 1.65934 218.83 232.459 -1210.28 PRESSAVG: 834100 713.422 -161.03 72.857 -161.03 461.094 61.8572 41.3603 75.1847 -1254.31 GPRESSAVG: 834100 709.822 -155.618 78.5865 -165.247 458.953 74.0502 37.2687 73.2361 -1254.33 ENERGY: 834100 6497.0630 12238.4144 5137.8609 255.2958 -113700.2610 1355.2572 2.5037 0.0000 35203.9953 -53009.8708 308.4355 -88213.8660 -52821.9672 309.8835 -12389.2275 -2.4348 456862.5355 -26.5967 -28.5193 SMD 834200 -10.6348 -11.2805 1.50603 0 0 -310.573 PRESSURE: 834200 -11337.3 -392.189 -179.387 -392.189 -12181.5 39.9493 -206.916 60.3561 -13725.6 GPRESSURE: 834200 379.421 -163.249 -259.205 -213.803 317.072 102.026 -169.511 29.7517 -1415.57 PRESSAVG: 834200 774.918 -89.0116 40.9423 -89.0116 426.221 180.379 15.5833 199.147 -1172.19 GPRESSAVG: 834200 774.357 -90.3363 34.0852 -88.1677 427.463 178.227 10.3922 200.403 -1172.82 ENERGY: 834200 6387.1305 12253.1984 5128.8399 232.5713 -113646.4126 1275.2407 3.6323 0.0000 35370.1507 -52995.6487 309.8913 -88365.7994 -52808.1814 309.3495 -12414.8083 -239.6929 456912.6645 9.6507 9.6666 SMD 834300 -10.6476 -11.0418 1.83226 0 0 -333.309 PRESSURE: 834300 -11365.4 -404.429 174.868 -404.429 -12350.7 -247.377 151.313 -230.311 -13713.9 GPRESSURE: 834300 578.9 33.2463 1.01375 -161.786 3.34734 -271.991 82.7931 -228.055 -1705.45 PRESSAVG: 834300 811.291 -42.122 96.5954 -42.122 529.369 7.70662 69.5113 23.6542 -1270.89 GPRESSAVG: 834300 809.169 -39.4448 99.6887 -44.0873 537.728 6.41366 73.8093 31.788 -1272.95 ENERGY: 834300 6412.7132 12268.9191 5103.8909 251.5428 -113691.3505 1266.6970 2.7540 0.0000 35461.8855 -52922.9480 310.6950 -88384.8335 -52732.5818 309.6694 -12476.6739 -374.4005 456622.7160 23.2566 24.6502 SMD 834400 -10.8158 -11.1809 1.56203 0 0 -314.603 PRESSURE: 834400 -11472.8 76.2553 300.072 76.2553 -11613.3 -205.298 277.563 -188.369 -13514 GPRESSURE: 834400 644.868 79.3273 97.6445 174.03 707.042 -24.9129 175.561 -39.8655 -1337.77 PRESSAVG: 834400 751.273 -55.9141 59.1224 -55.9141 485.065 -70.3274 36.3163 -51.7717 -1234.31 GPRESSAVG: 834400 759.173 -59.6569 69.3212 -44.9431 469.437 -69.7179 35.1986 -59.4812 -1228.63 ENERGY: 834400 6530.9254 12399.4176 5061.9203 266.1967 -113630.0339 1391.9265 1.8758 0.0000 35025.8540 -52951.9178 306.8747 -87977.7718 -52766.6496 309.4172 -12200.0114 4.7147 457288.9286 0.6758 -0.0053 SMD 834500 -10.7527 -10.9179 1.71039 0 0 -324.98 PRESSURE: 834500 -11461.2 -102.84 305.704 -102.84 -11904.6 88.9591 279.853 110.355 -13632.4 GPRESSURE: 834500 489.176 -77.8845 368.801 -67.7503 471.713 148.564 230.767 45.7466 -1313.17 PRESSAVG: 834500 645.648 -12.1347 129.302 -12.1347 436.137 93.9183 103.976 111.966 -1120.86 GPRESSAVG: 834500 645.024 -18.2834 119.817 -24.2911 439.642 100.974 109.542 111.945 -1126.95 ENERGY: 834500 6490.5648 12361.8862 5103.7308 229.4450 -113851.6422 1268.0374 3.0658 0.0000 35397.8943 -52997.0179 310.1343 -88394.9122 -52804.8181 309.4444 -12332.7068 -117.4273 456423.6409 -13.0260 -14.0938 SMD 834600 -10.6096 -11.1923 1.56595 0 0 -315.014 PRESSURE: 834600 -11402.5 -112.801 80.281 -112.801 -11681.9 180.241 51.658 191.855 -13516.8 GPRESSURE: 834600 727.504 54.7097 157.021 -159.333 483.489 156.255 203.595 37.1104 -1368.99 PRESSAVG: 834600 734.1 -86.3983 143.224 -86.3983 623.485 48.9696 113.609 65.1958 -1334.09 GPRESSAVG: 834600 732.442 -76.5859 145.295 -75.0039 624.99 42.8626 105.428 62.8394 -1336.82 ENERGY: 834600 6474.1593 12426.9143 5085.8159 220.8192 -113596.2258 1229.0335 3.7213 0.0000 35102.3925 -53053.3698 307.5453 -88155.7623 -52868.6301 309.1929 -12200.3966 -52.6672 456438.5541 7.8331 6.8720 SMD 834700 -10.4882 -11.0774 1.38886 0 0 -302.78 PRESSURE: 834700 -11554.3 154.909 156.633 154.909 -12052.4 26.1494 136.297 34.5771 -13881.5 GPRESSURE: 834700 780.621 138.604 347.001 196.043 367.188 65.352 202.55 159.048 -1475.24 PRESSAVG: 834700 630.199 -12.8911 82.2498 -12.8911 505.018 137.814 61.4192 144.582 -1078.19 GPRESSAVG: 834700 636.084 -20.668 82.2197 -29.4873 507.028 139.396 53.8276 134.639 -1075.66 ENERGY: 834700 6516.7325 12317.1055 5049.4224 257.0363 -113830.2997 1391.5555 1.4629 0.0000 35246.9034 -53050.0814 308.8114 -88296.9847 -52861.8864 309.5312 -12496.0703 -109.1446 456148.6281 19.0102 22.4835 SMD 834800 -10.8195 -11.0543 1.58441 0 0 -316.436 PRESSURE: 834800 -10966.8 -180.093 -54.8691 -180.093 -11959.3 -52.9225 -71.5984 -49.7893 -12561.7 GPRESSURE: 834800 1345.95 15.869 87.6689 -182.143 324.994 42.0953 -27.3193 146.416 -367.049 PRESSAVG: 834800 795.59 -21.8982 117.766 -21.8982 352.814 78.4384 99.3685 82.0516 -1200.47 GPRESSAVG: 834800 791.562 -19.1154 121.075 -22.3605 357.479 72.7853 98.509 105.262 -1194.72 ENERGY: 834800 6456.8498 12488.3231 5116.0038 244.0387 -113837.6202 1358.9433 1.6984 0.0000 35162.6365 -53009.1267 308.0732 -88171.7632 -52822.7017 309.5148 -11829.2493 434.6322 455403.3722 -17.3547 -15.2272 SMD 834900 -10.0797 -10.8058 1.06692 0 0 -280.55 PRESSURE: 834900 -11497.1 -33.6183 -159.56 -33.6183 -11594.4 151.098 -175.335 144.488 -13166.6 GPRESSURE: 834900 1012.49 85.7858 -7.29506 196.278 756.309 110.847 -168.44 -37.665 -979.687 PRESSAVG: 834900 746.693 118.708 164.782 118.708 378.992 89.4644 149.309 90.5464 -1030.94 GPRESSAVG: 834900 746.92 118.452 159.979 132.538 376.772 82.4143 153.686 87.487 -1037.51 ENERGY: 834900 6527.6519 12232.4136 5071.5973 252.3818 -113820.4972 1509.5476 1.0724 0.0000 35268.6697 -52957.1630 309.0021 -88225.8327 -52773.0277 308.9847 -12086.0648 263.0366 455776.6206 31.5830 28.7286 SMD 835000 -10.2743 -10.9092 1.50044 0 0 -310.741 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 835000 WRITING COORDINATES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 835000 -11591.3 396.502 199.391 396.502 -11950.3 178.918 184.791 173.44 -12987.7 GPRESSURE: 835000 709.086 282.746 118.202 205.908 494.894 184.969 -101.954 -42.5187 -1111.57 PRESSAVG: 835000 670.474 149.116 151.876 149.116 440.878 44.1005 133.112 37.5347 -1137.48 GPRESSAVG: 835000 666.636 135.715 151.566 148.286 436.589 49.6677 137.669 25.877 -1139.46 TIMING: 835000 CPU: 19405.1, 0.0232599/step Wall: 19405.1, 0.0232599/step, 33.3716 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 835000 6437.6992 12353.2695 5132.8942 255.8871 -113828.5862 1240.6585 1.0576 0.0000 35459.3485 -52947.7717 310.6728 -88407.1201 -52756.8597 310.1714 -12176.4229 30.8037 456160.9644 -8.7103 -12.0793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 835000 WRITING VELOCITIES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART VELOCITIES SMD 835100 -10.2491 -11.0977 1.37702 0 0 -302.235 PRESSURE: 835100 -11764.3 358.153 -31.5632 358.153 -12105.8 -131.191 -25.9082 -131.777 -13611.6 GPRESSURE: 835100 215.127 245.788 -41.5467 76.5019 57.9375 24.2639 -74.5537 19.2967 -2001.36 PRESSAVG: 835100 665.876 80.1544 67.3746 80.1544 455.097 72.0783 60.2114 67.071 -1147.86 GPRESSAVG: 835100 671.089 99.5695 65.5157 66.2173 452.939 65.9968 56.1243 69.836 -1148.81 ENERGY: 835100 6401.5113 12295.1732 5085.8782 263.8974 -113686.0662 1281.0296 0.4746 0.0000 35434.3476 -52923.7542 310.4537 -88358.1019 -52723.6753 310.2893 -12493.9190 -576.0983 457044.9536 -8.9614 -8.2593 SMD 835200 -10.4982 -11.2897 1.66174 0 0 -322.087 PRESSURE: 835200 -11724 443.264 66.7089 443.264 -12131.2 -90.4044 53.2966 -74.7725 -13862.1 GPRESSURE: 835200 585.378 160.545 145.436 247.178 38.3808 105.608 165.016 208.978 -1659.85 PRESSAVG: 835200 676.976 154.316 -26.196 154.316 452.941 77.6371 -30.4043 88.1725 -1068.62 GPRESSAVG: 835200 681.675 147.079 -21.857 170.059 449.648 87.1931 -22.8532 91.442 -1066.5 ENERGY: 835200 6480.6104 12405.4537 5091.4669 282.3621 -113976.1239 1304.3388 1.3820 0.0000 35452.7196 -52957.7904 310.6147 -88410.5100 -52764.9815 310.4123 -12572.4473 -345.3642 456886.1244 20.4307 21.6091 SMD 835300 -10.4461 -11.1364 1.40804 0 0 -304.529 PRESSURE: 835300 -10451.5 522.502 296.04 522.502 -11325.6 22.8602 282.79 38.0245 -13294.9 GPRESSURE: 835300 1593.01 244.246 16.6934 413.333 830.753 108.808 213.57 139.692 -892.759 PRESSAVG: 835300 685.905 215.948 126.637 215.948 440.388 59.0304 114.663 74.589 -1098 GPRESSAVG: 835300 684.639 214.856 127.077 214.384 446.072 56.0219 112.176 76.1775 -1093.35 ENERGY: 835300 6376.4611 12348.3212 5069.4198 255.0100 -113671.9681 1407.4734 2.6181 0.0000 35223.8628 -52988.8016 308.6096 -88212.6644 -52796.2573 309.7376 -11690.6601 510.3344 455524.8249 9.4310 12.4551 SMD 835400 -10.8116 -11.311 1.44756 0 0 -307.345 PRESSURE: 835400 -11484.1 643.65 -159.697 643.65 -11714.1 -69.5964 -168.098 -64.4807 -12808.8 GPRESSURE: 835400 646.283 477.037 9.40036 234.042 625.636 -129.449 143.024 -139.345 -581.611 PRESSAVG: 835400 504.193 253.324 198.781 253.324 415.309 74.4463 188.427 84.7117 -1028.64 GPRESSAVG: 835400 507.375 257.392 197.809 250.488 409.889 71.7376 196.586 85.6637 -1031.64 ENERGY: 835400 6454.3307 12250.1069 5094.1174 239.2184 -113715.9465 1532.4061 2.1057 0.0000 35194.0488 -52949.6125 308.3484 -88143.6613 -52762.8184 309.0763 -12002.3411 230.1027 454438.8927 -36.3792 -38.1259 SMD 835500 -10.4293 -11.3081 1.77619 0 0 -330.247 PRESSURE: 835500 -12594.5 289.666 -81.4403 289.666 -12148.5 231.373 -93.5634 227.178 -13358.6 GPRESSURE: 835500 68.9749 185.774 -56.3045 44.7653 307.305 282.673 6.23097 156.989 -897.336 PRESSAVG: 835500 485.647 142.582 103.778 142.582 529.003 54.8402 95.4648 55.2563 -996.336 GPRESSAVG: 835500 489.844 136.853 106.884 137.45 538.035 55.9799 83.7744 50.6194 -1000.75 ENERGY: 835500 6446.1162 12300.3770 5144.9926 237.0874 -113739.4457 1278.8740 1.6240 0.0000 35343.3968 -52986.9776 309.6569 -88330.3745 -52798.7155 309.7679 -12700.5361 -173.6854 454456.9488 6.1048 9.0419 SMD 835600 -10.621 -11.4742 1.29841 0 0 -297.121 PRESSURE: 835600 -12160.3 221.482 275.771 221.482 -11641.1 -329.479 270.148 -331.341 -13459.7 GPRESSURE: 835600 370.098 185.666 114.906 31.6078 464.471 -369.378 47.8461 -45.9648 -1348.37 PRESSAVG: 835600 538.408 96.5079 95.7621 96.5079 512.973 47.3116 85.7891 43.3702 -1033.36 GPRESSAVG: 835600 538.432 94.1223 81.6928 104.192 508.424 49.8687 92.6894 46.2794 -1043.76 ENERGY: 835600 6420.0935 12339.2740 5091.5999 235.9776 -113380.9933 938.1725 1.4887 0.0000 35329.5835 -53024.8036 309.5358 -88354.3870 -52833.0793 309.7295 -12420.3576 -171.2665 455473.5404 6.0073 1.0309 SMD 835700 -10.6429 -11.3054 1.3122 0 0 -298.148 PRESSURE: 835700 -12115.3 95.1474 103.838 95.1474 -11961.2 209.393 94.3185 214.462 -13013.7 GPRESSURE: 835700 314.725 118.209 113.83 22.2019 466.402 183.908 -90.9908 360.937 -947.258 PRESSAVG: 835700 508.023 84.7261 96.1703 84.7261 483.031 104.149 90.3921 104.862 -1060.1 GPRESSAVG: 835700 491.899 89.9375 102.461 75.6804 485.449 93.0004 86.5692 111.643 -1051.04 ENERGY: 835700 6513.6008 12254.2254 5082.6094 243.9712 -113589.3332 1185.7595 0.8438 0.0000 35215.2496 -53093.0734 308.5341 -88308.3231 -52907.9867 309.1471 -12363.4211 -55.3771 454715.1242 -23.0146 -24.5626 SMD 835800 -10.5541 -11.0684 1.24909 0 0 -293.833 PRESSURE: 835800 -12169.3 268.69 -23.3656 268.69 -12228 263.711 -34.2048 262.912 -13456.5 GPRESSURE: 835800 268.699 21.6976 165.621 115.586 329.197 394.131 78.1178 231.981 -1378.16 PRESSAVG: 835800 491.675 120.378 65.1909 120.378 493.1 29.7267 53.3172 31.1793 -898.174 GPRESSAVG: 835800 495.6 112.541 61.9478 119.323 501.814 34.8883 59.0335 26.1787 -901.972 ENERGY: 835800 6565.9218 12210.3032 5036.7150 231.6317 -113356.6716 1110.2695 1.5409 0.0000 35166.3827 -53033.9068 308.1060 -88200.2895 -52849.5989 308.6235 -12617.9244 -260.0863 455101.6104 28.8671 31.8138 SMD 835900 -10.9084 -11.6095 1.42035 0 0 -305.802 PRESSURE: 835900 -11570.7 78.8889 -203.482 78.8889 -12093.8 -150.927 -211.841 -149.783 -12508 GPRESSURE: 835900 750.773 69.9761 -189.309 116.714 450.173 32.9862 -315.953 -80.759 -658.311 PRESSAVG: 835900 549.722 76.9037 17.6512 76.9037 424.506 147.013 11.7831 150.643 -987.164 GPRESSAVG: 835900 551.533 85.1552 20.4126 87.2449 420.661 154.985 3.73146 146.757 -981.264 ENERGY: 835900 6539.0890 12312.5287 5073.2067 247.1972 -114103.7670 1594.5236 1.6797 0.0000 35344.7601 -52990.7820 309.6688 -88335.5421 -52811.8370 310.1857 -12057.4936 180.8785 453272.8404 -4.3119 -3.0234 SMD 836000 -10.5218 -11.3852 1.43082 0 0 -306.598 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 836000 -11639.4 -209.012 62.8034 -209.012 -11805.9 187.608 58.3829 183.376 -13652.1 GPRESSURE: 836000 301.382 -239.9 113.51 -232.323 371.435 178.092 92.9774 88.2654 -1553.36 PRESSAVG: 836000 610.46 50.8485 8.25339 50.8485 439.963 -33.8643 3.52294 -37.1847 -1004.11 GPRESSAVG: 836000 603.606 47.1132 6.86493 44.4349 429.647 -37.8851 6.18231 -30.158 -1006.87 TIMING: 836000 CPU: 19428.3, 0.0231434/step Wall: 19428.3, 0.0231434/step, 33.198 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 836000 6393.1344 12285.5173 5133.2717 259.2222 -113498.4804 1183.1845 0.7732 0.0000 35124.4021 -53118.9750 307.7382 -88243.3771 -52924.4644 309.0915 -12365.8298 -293.5145 455554.6563 15.4383 8.7936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 836000 WRITING COORDINATES TO DCD FILE AT STEP 836000 WRITING COORDINATES TO RESTART FILE AT STEP 836000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 836000 FINISHED WRITING RESTART VELOCITIES SMD 836100 -10.773 -11.6263 1.71496 0 0 -326.41 PRESSURE: 836100 -11590.6 242.006 358.055 242.006 -11696 -237.529 350.102 -237.409 -12588.3 GPRESSURE: 836100 831.602 96.8732 331.399 196.401 759.682 77.7138 244.667 -163.319 -213.416 PRESSAVG: 836100 447.999 44.2248 109.634 44.2248 523.458 -4.33271 104.271 -8.78483 -1024.77 GPRESSAVG: 836100 452.707 38.1101 108.455 41.2713 530.099 -0.695589 107.904 -20.825 -1021.61 ENERGY: 836100 6399.9667 12338.8193 5095.9493 241.2984 -114088.2080 1685.7187 1.0411 0.0000 35181.5615 -53143.8529 308.2390 -88325.4144 -52960.4266 309.2013 -11958.2940 459.2894 453815.4900 -17.7707 -12.9350 SMD 836200 -10.5417 -11.2285 1.73075 0 0 -327.576 PRESSURE: 836200 -11956 101.891 177.498 101.891 -12277.3 -149.093 171.332 -141.786 -13325 GPRESSURE: 836200 225.189 128.213 297.074 180.319 49.9073 35.6074 391.673 63.4152 -1351.92 PRESSAVG: 836200 515.454 86.6335 114.017 86.6335 471.578 24.8445 111.063 28.1578 -947.684 GPRESSAVG: 836200 509.536 86.213 117.381 95.6416 477.751 18.0979 107.416 37.2446 -952.694 ENERGY: 836200 6351.6685 12163.5516 5156.6373 248.3807 -113756.5872 1288.1744 1.2578 0.0000 35302.8338 -53244.0831 309.3015 -88546.9169 -53048.6669 310.0502 -12519.4117 -358.9426 455684.9421 13.1161 11.5311 LDB: ============= START OF LOAD BALANCING ============== 19477.3 LDB: ============== END OF LOAD BALANCING =============== 19477.3 SMD 836300 -10.6689 -11.4425 1.6068 0 0 -319.033 PRESSURE: 836300 -11058.3 226.571 91.0193 226.571 -10992.1 -191.063 79.933 -180.404 -12208.7 GPRESSURE: 836300 1131.52 180.531 100.096 69.3141 1148.8 2.70432 165.375 -142.596 -279.538 PRESSAVG: 836300 547.169 57.9226 184.363 57.9226 502.6 -78.3389 176.472 -68.0353 -1074.73 GPRESSAVG: 836300 551.336 65.8157 195.205 57.9335 493.147 -79.6166 181.824 -77.0335 -1071.26 ENERGY: 836300 6397.7758 12323.5261 5143.9683 244.3160 -114246.4939 1799.9728 1.8769 0.0000 35059.8739 -53275.1840 307.1728 -88335.0579 -53087.4044 308.0656 -11419.6965 666.9255 455633.1961 -8.3185 -8.9249 LDB: ============= START OF LOAD BALANCING ============== 19479.6 LDB: TIME 19479.6 LOAD: AVG 1.5478 MAX 1.59363 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26535 LDB: TIME 19479.6 LOAD: AVG 1.5478 MAX 1.59363 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26535 LDB: ============== END OF LOAD BALANCING =============== 19479.6 SMD 836400 -10.5404 -11.3359 1.51597 0 0 -312.793 PRESSURE: 836400 -12208.2 278.422 65.3132 278.422 -12219.7 -210.897 56.8707 -206.805 -12965.3 GPRESSURE: 836400 69.4453 268.992 220.582 242.809 190.789 -70.3274 280.346 -74.3494 -907.472 PRESSAVG: 836400 565.12 155.238 147.219 155.238 563.038 -19.906 138.476 -16.0412 -1136.98 GPRESSAVG: 836400 566.439 156.61 137.329 153.749 564.292 -9.64321 130.272 -6.26158 -1135.65 ENERGY: 836400 6499.4515 12239.9039 5133.3674 252.3269 -113847.0648 1299.8328 1.6718 0.0000 35149.7667 -53270.7438 307.9604 -88420.5105 -53084.8924 308.5477 -12464.3874 -215.7461 457302.6536 -2.9392 -1.6403 SMD 836500 -10.5954 -11.265 1.76426 0 0 -330.113 PRESSURE: 836500 -11896.7 377.002 -142.279 377.002 -11660.6 -163.596 -162.513 -158.485 -13281.4 GPRESSURE: 836500 191.297 367.764 6.33456 361.641 513.598 -188.712 131.8 -232.428 -1233.28 PRESSAVG: 836500 414.843 171.988 25.593 171.988 542.538 -74.7409 15.8273 -70.4144 -969.018 GPRESSAVG: 836500 418.677 163.004 34.0702 165.386 543.149 -82.1701 8.34506 -72.2134 -967.665 ENERGY: 836500 6543.6162 12287.3916 5086.9651 256.5026 -113885.0388 1270.3741 1.7829 0.0000 35197.0862 -53241.3202 308.3750 -88438.4064 -53062.2210 309.0928 -12279.5802 -176.1278 456875.9537 -3.8788 -1.9462 SMD 836600 -10.3877 -11.2119 1.5783 0 0 -317.262 PRESSURE: 836600 -11230.7 38.1946 -130.559 38.1946 -11503.4 -11.233 -150.761 -7.77906 -12633 GPRESSURE: 836600 916.766 57.3524 74.6186 103.725 697.264 -9.49675 -71.4148 246.942 -492.491 PRESSAVG: 836600 507.24 161.163 140.031 161.163 550.752 7.41935 120.14 13.5351 -1084.52 GPRESSAVG: 836600 503.598 176.742 128.547 173.943 554.208 12.5106 135.56 11.3974 -1087.54 ENERGY: 836600 6475.8970 12277.1130 5033.0476 247.9217 -114207.5685 1561.4910 2.3692 0.0000 35403.2521 -53206.4769 310.1813 -88609.7290 -53024.1655 309.7376 -11789.0526 373.8463 456003.9172 -8.8421 -9.9099 SMD 836700 -10.5456 -11.2454 1.43425 0 0 -307.323 PRESSURE: 836700 -11773.9 -192.991 -197.948 -192.991 -11733.2 151.058 -217.839 157.713 -13330.2 GPRESSURE: 836700 321.573 -113.298 -76.6306 -115.673 494.369 11.1069 175.866 207.145 -1054.17 PRESSAVG: 836700 547.243 61.6114 82.9763 61.6114 584.037 94.6361 61.817 98.28 -1138.23 GPRESSAVG: 836700 548.58 58.9828 82.0424 56.4104 581.178 92.4459 53.7595 100.501 -1128.72 ENERGY: 836700 6470.4497 12162.8824 5104.3088 245.4297 -113732.8101 1313.1067 2.6249 0.0000 35210.5851 -53223.4227 308.4932 -88434.0078 -53035.4159 308.9604 -12279.1052 -79.4101 457093.4269 -2.3181 0.3468 SMD 836800 -10.942 -11.2918 1.39757 0 0 -304.844 PRESSURE: 836800 -12199.6 222.85 -68.7051 222.85 -12000 -83.7461 -95.743 -90.2616 -12915.6 GPRESSURE: 836800 226.124 173.082 70.8959 131.473 414.219 -91.1704 96.8469 167.808 -848.443 PRESSAVG: 836800 565.303 135.76 62.355 135.76 527.218 -6.88962 36.0714 -5.292 -1072.46 GPRESSAVG: 836800 570.625 127.458 69.6302 128.17 530.161 -8.22803 31.4374 -10.1453 -1084.73 ENERGY: 836800 6509.0285 12262.0172 5101.0467 258.3478 -113690.7020 1388.5674 2.7860 0.0000 34916.6029 -53252.3055 305.9176 -88168.9084 -53066.9732 307.9219 -12371.7271 -69.3670 456064.8396 6.6868 5.3508 SMD 836900 -10.532 -11.141 1.94223 0 0 -342.756 PRESSURE: 836900 -12063.4 756.018 42.8966 756.018 -11881.3 7.49223 23.7439 6.47982 -13493.2 GPRESSURE: 836900 441.799 548.28 160.908 445.69 418.72 -62.4228 97.8025 54.8735 -1344.74 PRESSAVG: 836900 472.522 191.265 82.4521 191.265 595.354 -19.0811 58.2225 -25.5816 -984.487 GPRESSAVG: 836900 467.883 192.637 76.5733 202.84 583.539 -24.189 66.5848 -22.8036 -982.802 ENERGY: 836900 6442.3184 12247.3693 5086.3431 250.0391 -113646.3198 1260.0912 1.5133 0.0000 35167.5852 -53191.0602 308.1165 -88358.6454 -53007.2126 308.1357 -12479.3013 -161.4081 455822.7654 27.7964 22.8734 SMD 837000 -10.4969 -11.3102 1.57306 0 0 -317.176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 837000 -11746.7 239.071 -20.042 239.071 -11646.8 -153.31 -31.4038 -151.813 -13207.7 GPRESSURE: 837000 618.704 154.01 -35.5662 179.772 724.894 -180.511 1.55581 -90.3958 -1055.52 PRESSAVG: 837000 546.695 169.952 40.2162 169.952 661.954 -44.7399 29.2729 -47.2352 -1216.12 GPRESSAVG: 837000 542.474 177.881 44.1564 163.721 664.759 -42.6244 25.881 -42.262 -1214.97 TIMING: 837000 CPU: 19451.5, 0.0232231/step Wall: 19451.5, 0.0232231/step, 33.3058 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 837000 6458.5912 12298.1554 5102.9709 231.0539 -113785.5042 1333.0078 1.7622 0.0000 35181.1917 -53178.7711 308.2357 -88359.9628 -52999.6935 308.6796 -12200.4132 96.0243 455468.0795 -2.4888 -2.5802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 837000 WRITING COORDINATES TO DCD FILE AT STEP 837000 WRITING COORDINATES TO RESTART FILE AT STEP 837000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 837000 FINISHED WRITING RESTART VELOCITIES SMD 837100 -11.2253 -10.994 1.6739 0 0 -324.252 PRESSURE: 837100 -12162 541.204 362.76 541.204 -11700 324.982 360.233 327.174 -13375.3 GPRESSURE: 837100 27.7841 216.279 185.683 185.212 631.415 -30.7123 187.905 226.798 -1281.16 PRESSAVG: 837100 508.071 94.9473 133.117 94.9473 563.725 28.4646 123.684 33.7767 -1137.62 GPRESSAVG: 837100 505.174 83.4406 129.154 101.879 568.731 30.387 129.428 33.0229 -1135.71 ENERGY: 837100 6564.4597 12321.8580 5071.6189 230.6113 -113677.0512 1145.3671 1.7668 0.0000 35193.1877 -53148.1818 308.3408 -88341.3695 -52960.1399 308.8108 -12412.4530 -207.3216 456828.4963 -21.9426 -20.6022 SMD 837200 -11.1991 -11.1907 1.352 0 0 -301.956 PRESSURE: 837200 -11520 653.214 -218.394 653.214 -11556.3 -139.871 -219.526 -138.882 -13166.2 GPRESSURE: 837200 746.419 344.781 -92.8321 330.36 803.078 -109.573 -159.814 -140.27 -936.351 PRESSAVG: 837200 558.95 117.368 40.8444 117.368 662.86 -55.4108 42.2547 -55.1971 -1201.47 GPRESSAVG: 837200 558.842 115.705 47.7751 115.666 657.599 -55.064 37.603 -65.518 -1208.94 ENERGY: 837200 6485.0153 12290.3417 5053.3700 252.2089 -113993.0564 1552.1555 1.2901 0.0000 35152.4596 -53206.2153 307.9840 -88358.6749 -53029.3217 309.2775 -12080.8445 204.3819 455110.7155 6.7795 2.5018 SMD 837300 -10.4296 -11.4887 1.24084 0 0 -294.302 PRESSURE: 837300 -11733.3 488.848 -176.491 488.848 -11583.4 29.2963 -174.067 20.7589 -13526.2 GPRESSURE: 837300 576.271 290.173 -87.5217 243.389 444.126 118.563 -61.6154 167.883 -1257.15 PRESSAVG: 837300 621.58 186.695 -42.2949 186.695 576.528 -28.5606 -42.5087 -31.0175 -1154.09 GPRESSAVG: 837300 626.265 205.097 -38.7284 178.346 574.881 -21.0548 -46.4263 -29.5522 -1150.36 ENERGY: 837300 6499.2628 12253.6975 5092.0825 244.1671 -113601.9199 1213.9254 2.4735 0.0000 35030.0075 -53266.3036 306.9111 -88296.3112 -53075.4628 309.1519 -12280.9758 -78.9170 455696.0609 14.6739 16.9299 SMD 837400 -10.1995 -10.7544 1.06203 0 0 -281.948 PRESSURE: 837400 -11514.5 388.222 160.06 388.222 -11300.7 -381.291 150.609 -377.714 -13356.9 GPRESSURE: 837400 596.059 107.238 210.416 13.8225 503.736 -344.322 366.483 -168.132 -1247.23 PRESSAVG: 837400 666.925 187.754 21.0512 187.754 569.231 21.4655 16.601 22.2373 -1229.34 GPRESSAVG: 837400 661.231 188.321 6.04801 200.734 573.493 11.3928 25.5133 26.9905 -1228.31 ENERGY: 837400 6431.5198 12169.8434 5092.6147 245.7083 -113729.1662 1263.4897 1.2165 0.0000 35242.0323 -53282.7415 308.7688 -88524.7739 -53090.1291 308.0410 -12057.3712 -49.1436 455982.2968 2.2716 2.1370 SMD 837500 -9.84488 -10.8491 1.37549 0 0 -303.796 PRESSURE: 837500 -11118 141.365 414.63 141.365 -11295.4 130.672 413.412 127.74 -12744.9 GPRESSURE: 837500 986.017 -104.549 267.202 -10.1526 970.135 34.5179 99.2018 -8.00249 -593.259 PRESSAVG: 837500 557.582 166.14 15.1703 166.14 512.119 -59.5585 6.07884 -57.958 -1055.47 GPRESSAVG: 837500 565.84 162.203 11.6367 162.272 515.822 -53.7785 5.14763 -68.2798 -1056.36 ENERGY: 837500 6411.7087 12264.3225 5045.3115 248.2288 -114001.8106 1482.3676 1.9493 0.0000 35326.9523 -53220.9698 309.5128 -88547.9222 -53030.9217 308.5932 -11719.4052 454.2974 455869.2650 4.7428 8.4348 SMD 837600 -10.4639 -11.055 1.20607 0 0 -292.095 PRESSURE: 837600 -12023.3 208.433 221.851 208.433 -11927.7 232.095 215.958 242.764 -13332.8 GPRESSURE: 837600 366.844 109.628 78.4474 -20.6736 347.397 114.716 268.469 25.8261 -1286.2 PRESSAVG: 837600 492.487 106.645 69.0255 106.645 561.288 -38.9589 64.9399 -31.2699 -1002.56 GPRESSAVG: 837600 479.466 98.2556 77.5803 105.895 561.672 -33.4312 63.1657 -29.9308 -995.765 ENERGY: 837600 6549.1700 12148.5636 5059.9727 229.8800 -113594.4025 1326.2742 1.4985 0.0000 35003.8669 -53275.1765 306.6821 -88279.0434 -53086.0484 308.8217 -12427.9396 -190.6520 456850.9038 17.0710 15.1243 SMD 837700 -10.6452 -11.6861 1.18283 0 0 -290.55 PRESSURE: 837700 -11490.4 310.652 287.007 310.652 -11559.8 -382.652 293.673 -390.144 -12594.7 GPRESSURE: 837700 846.342 82.0977 354.153 324.182 580.187 -304.371 126.546 -113.252 -605.73 PRESSAVG: 837700 594.998 155.188 5.60752 155.188 530.791 32.1036 8.23564 30.4831 -1104 GPRESSAVG: 837700 603.449 149.908 8.18588 161.526 529.571 28.8125 13.7628 44.0117 -1109.79 ENERGY: 837700 6562.3453 12221.0628 5027.8556 250.1669 -113921.3321 1614.0886 0.6930 0.0000 35064.4169 -53180.7031 307.2126 -88245.1200 -52992.8257 308.0115 -11881.6401 273.5999 455762.3075 7.2612 7.7436 SMD 837800 -10.5556 -11.5087 1.47235 0 0 -310.734 PRESSURE: 837800 -11878.6 122.934 91.7932 122.934 -11380.1 294.324 100.16 288.896 -13381.3 GPRESSURE: 837800 398.702 -61.3075 35.6333 122.276 657.533 43.7896 -24.7174 82.7991 -1278.04 PRESSAVG: 837800 422.067 160.4 54.4031 160.4 604.168 -2.52717 54.839 -5.90098 -1029.22 GPRESSAVG: 837800 419.845 167.337 57.0617 146.617 596.956 -8.42797 42.6227 -19.3221 -1024.68 ENERGY: 837800 6525.5304 12242.4419 5052.5327 249.8013 -113472.1911 1106.3217 0.4369 0.0000 35178.7392 -53116.3871 308.2142 -88295.1262 -52923.6365 308.5842 -12213.3071 -73.9349 455560.9832 -0.9945 -2.6273 SMD 837900 -10.6572 -11.5575 1.36361 0 0 -303.249 PRESSURE: 837900 -12031.7 -72.9154 -47.8855 -72.9154 -11873.4 24.5874 -32.1981 18.015 -13361.6 GPRESSURE: 837900 130.156 -236.667 14.3424 -140.683 201.026 139.993 2.16984 144.794 -1365.82 PRESSAVG: 837900 544.49 88.6005 -45.4243 88.6005 568.462 115.837 -35.9264 112.886 -1092 GPRESSAVG: 837900 554.502 97.6741 -45.8662 87.7632 570.267 120.235 -38.0809 110.932 -1096.84 ENERGY: 837900 6490.2765 12424.7975 4999.0990 254.4758 -113596.2643 1143.3193 0.8373 0.0000 35158.5732 -53124.8857 308.0376 -88283.4589 -52936.6190 309.1825 -12422.2204 -344.8802 455454.2804 6.9836 9.3103 SMD 838000 -10.5357 -11.4309 1.45664 0 0 -309.782 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 838000 -11756.7 479.992 -66.9444 479.992 -11585 -322.731 -52.88 -324.297 -13091 GPRESSURE: 838000 558.222 315.854 -53.7019 168.314 803.381 31.5263 -77.795 -7.03919 -1099.27 PRESSAVG: 838000 529.149 60.4929 33.6615 60.4929 574.823 11.9777 47.5035 9.34078 -1074.02 GPRESSAVG: 838000 518.766 50.8356 26.0802 64.5886 583.844 12.1471 55.2935 14.8355 -1078.53 TIMING: 838000 CPU: 19474.6, 0.0231194/step Wall: 19474.6, 0.0231194/step, 33.1507 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 838000 6486.4305 12118.1778 5063.5101 244.3269 -113640.9850 1319.7630 1.1226 0.0000 35209.5871 -53198.0669 308.4845 -88407.6540 -53006.3267 309.3276 -12144.2023 87.4454 455998.2027 9.9854 8.0270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 838000 WRITING COORDINATES TO DCD FILE AT STEP 838000 WRITING COORDINATES TO RESTART FILE AT STEP 838000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 838000 FINISHED WRITING RESTART VELOCITIES SMD 838100 -10.9096 -11.4674 1.62469 0 0 -321.527 PRESSURE: 838100 -11758.2 79.71 61.5838 79.71 -11422.4 -13.6906 69.3592 -13.8394 -13363.3 GPRESSURE: 838100 603.657 16.021 259.907 90.7719 682.813 47.7426 121.996 143.77 -1180.31 PRESSAVG: 838100 572.346 18.4498 -15.6187 18.4498 610.046 -29.1981 -3.74959 -29.0523 -1136.46 GPRESSAVG: 838100 580.338 23.3402 -10.5648 25.9062 608.641 -28.9993 -1.65889 -25.1909 -1136.47 ENERGY: 838100 6429.6912 12295.4791 5020.8038 238.4574 -113858.3401 1344.7213 1.1088 0.0000 35400.8748 -53127.2037 310.1604 -88528.0785 -52934.9056 309.5373 -12181.3011 35.3885 455047.5468 15.3115 17.5034 SMD 838200 -10.7536 -11.1479 1.58602 0 0 -318.91 PRESSURE: 838200 -12264 145.925 -185.967 145.925 -12311.8 54.1407 -173.163 53.8078 -13242.6 GPRESSURE: 838200 136.65 -1.21723 -162.654 178.759 -20.1275 -18.1932 21.1062 -232.075 -1000.77 PRESSAVG: 838200 723.763 21.5976 -10.8464 21.5976 485.934 52.1848 -1.0792 49.105 -1118.86 GPRESSAVG: 838200 724.207 23.4288 -8.16246 29.3681 487.71 45.2082 -5.14158 36.2123 -1113.18 ENERGY: 838200 6489.9932 12156.4356 5112.1193 242.7580 -113281.7287 990.0431 1.3560 0.0000 35140.3354 -53148.6883 307.8778 -88289.0236 -52960.6496 308.7696 -12606.1044 -294.7495 456754.7002 30.2797 32.9111 SMD 838300 -11.0308 -10.9942 1.49816 0 0 -312.875 PRESSURE: 838300 -11477.9 273.974 -254.109 273.974 -11988.6 26.3609 -240.755 36.8079 -12840.6 GPRESSURE: 838300 1009.98 55.3583 -59.868 99.7656 737.795 -217.473 -42.7854 -60.3248 -737.031 PRESSAVG: 838300 563.982 -45.573 84.6652 -45.573 577.651 10.9181 98.7105 13.3204 -1091.29 GPRESSAVG: 838300 564.413 -52.7183 81.9742 -50.2779 580.121 4.6652 100.522 29.7396 -1101.58 ENERGY: 838300 6454.9876 12307.7410 5058.6676 255.3203 -113899.7484 1512.6480 1.8020 0.0000 35060.5550 -53248.0268 307.1788 -88308.5818 -53054.9292 308.7590 -12102.3506 336.9147 454932.4160 16.7799 14.3170 SMD 838400 -10.975 -11.0636 1.32374 0 0 -300.826 PRESSURE: 838400 -11767.7 140.561 -176.162 140.561 -12090 -167.677 -178.875 -162.928 -13392.7 GPRESSURE: 838400 655.864 187.854 -198.348 82.4672 440.604 -183.11 -124.657 -149.81 -1114.68 PRESSAVG: 838400 621.55 92.3844 64.0134 92.3844 640.114 70.4929 69.3509 79.1407 -1285.54 GPRESSAVG: 838400 615.293 92.4399 59.8515 88.2621 627.587 74.5375 65.694 70.7346 -1283.85 ENERGY: 838400 6460.6702 12286.1703 5076.7287 239.2990 -113682.3083 1259.8105 1.3381 0.0000 35073.2632 -53285.0284 307.2901 -88358.2915 -53092.0188 308.7996 -12416.7932 -6.0721 455385.4239 -7.9593 -13.6549 SMD 838500 -10.3545 -10.8548 1.46124 0 0 -310.449 PRESSURE: 838500 -11566 -58.1947 -223.919 -58.1947 -12186.3 -2.2415 -214.82 -2.44089 -13412 GPRESSURE: 838500 300.738 -100.572 -153.808 -8.63983 187.797 60.8778 -128.066 -8.88754 -1379.09 PRESSAVG: 838500 689.89 69.8241 114.671 69.8241 511.489 61.0261 116.218 64.6919 -1153.83 GPRESSAVG: 838500 688.248 67.7478 119.868 63.1491 509.678 60.2953 116.343 71.3235 -1150.29 ENERGY: 838500 6434.0650 12074.2158 5098.8287 243.0998 -113471.2550 1207.1350 1.2702 0.0000 35172.7544 -53239.8859 308.1618 -88412.6404 -53051.5791 308.9810 -12388.1291 -296.8531 456119.7247 15.8486 15.8797 SMD 838600 -10.9037 -11.2878 1.71965 0 0 -328.473 PRESSURE: 838600 -11890.9 144.649 104.856 144.649 -11958.2 20.3438 116.519 27.8706 -13344.6 GPRESSURE: 838600 372.809 -73.1482 80.9679 10.4525 391.661 -232.54 156.1 -159.053 -1491.8 PRESSAVG: 838600 608.657 24.975 78.5513 24.975 658.01 50.8614 88.0653 52.1037 -1165.4 GPRESSAVG: 838600 607.747 33.8982 69.4738 21.7097 664.321 55.4014 98.5249 43.7252 -1171.35 ENERGY: 838600 6467.1225 12233.2482 5075.4248 268.3617 -113678.8384 1170.5647 2.0025 0.0000 35282.0563 -53180.0577 309.1194 -88462.1140 -52979.9703 308.2012 -12397.9127 -242.4435 456220.9899 33.7548 33.5741 SMD 838700 -10.3241 -11.1095 1.42929 0 0 -308.368 PRESSURE: 838700 -12156 372.274 129.485 372.274 -11125.3 145.054 132.039 151.456 -13243.5 GPRESSURE: 838700 448.305 70.5706 108.967 229.454 654.457 106.513 230.856 185.177 -1004.21 PRESSAVG: 838700 592.79 69.8307 194.415 69.8307 527.168 80.4402 200.512 89.4024 -1206.25 GPRESSAVG: 838700 600.951 68.3619 200.145 68.0337 530.106 81.7051 201.869 93.1501 -1205.08 ENERGY: 838700 6443.4644 12316.3246 5049.9735 241.8352 -113851.1601 1410.1995 0.6955 0.0000 35179.0572 -53209.6100 308.2170 -88388.6673 -53018.6624 309.3377 -12174.9410 32.8502 455756.2304 -28.7641 -24.6729 SMD 838800 -10.4522 -11.1277 1.38812 0 0 -305.577 PRESSURE: 838800 -11164 67.942 75.2206 67.942 -11492.7 15.4856 80.0288 39.275 -13791 GPRESSURE: 838800 854.876 111.496 -37.6448 -116.542 726.155 111.311 24.9148 -9.90471 -1329.5 PRESSAVG: 838800 425.959 51.7284 30.1042 51.7283 750.523 133.965 36.7954 147.93 -1174.64 GPRESSAVG: 838800 423.453 53.6554 28.8915 60.7374 743.766 143.643 25.7089 150.333 -1165.24 ENERGY: 838800 6481.5998 12252.9019 5020.4414 246.7511 -113667.7842 1382.0960 2.0074 0.0000 35034.1736 -53247.8129 306.9476 -88281.9865 -53064.3936 308.5367 -12149.2459 83.8442 456018.5767 0.6127 0.6579 SMD 838900 -11.0572 -11.5381 1.47313 0 0 -311.553 PRESSURE: 838900 -12256.8 203.229 88.6014 203.229 -11727.7 134.937 101.24 153.316 -13747.3 GPRESSURE: 838900 85.7353 31.9418 24.1268 97.7485 732.468 158.742 210.323 -9.53576 -1290.81 PRESSAVG: 838900 560.601 51.0815 119.742 51.0815 624.457 75.4444 130.563 96.6485 -1217.24 GPRESSAVG: 838900 550.639 39.2458 119.264 44.7536 633.278 68.5125 129.452 101.593 -1216.28 ENERGY: 838900 6511.0849 12122.2790 5038.1546 256.3387 -113686.6877 1292.5766 1.9143 0.0000 35219.3274 -53245.0122 308.5698 -88464.3396 -53064.0955 308.9514 -12577.2594 -157.5365 455661.1240 -10.7285 -10.7878 SMD 839000 -11.0649 -11.0401 1.29713 0 0 -299.394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 839000 -11834.8 250.06 250.957 250.06 -12096.4 267.313 256.22 281.201 -13680.5 GPRESSURE: 839000 492.223 195.694 125.265 60.1929 322.806 327.724 138.761 327.581 -1242.3 PRESSAVG: 839000 621.518 149.923 136.703 149.923 591.949 156.178 143.973 174.701 -1145.7 GPRESSAVG: 839000 629.672 157.32 140.987 149.913 582.305 160.318 151.145 167.223 -1149.56 TIMING: 839000 CPU: 19497.8, 0.0231366/step Wall: 19497.8, 0.0231366/step, 33.1689 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 839000 6494.3735 12269.3398 5091.2144 247.0044 -113745.4150 1281.2104 1.8721 0.0000 35177.8888 -53182.5116 308.2068 -88360.4004 -52992.6737 309.1010 -12537.2150 -142.4250 455842.8981 22.5884 20.8063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 839000 WRITING COORDINATES TO DCD FILE AT STEP 839000 WRITING COORDINATES TO RESTART FILE AT STEP 839000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 839000 FINISHED WRITING RESTART VELOCITIES SMD 839100 -11.1733 -11.1103 1.22104 0 0 -294.177 PRESSURE: 839100 -11501.1 169.245 463.168 169.245 -11056.3 -134.069 465.008 -118.572 -13312.7 GPRESSURE: 839100 450.194 48.2046 224.71 64.9445 966.436 -76.5475 405.712 -118.644 -956.794 PRESSAVG: 839100 527.802 84.5495 125.686 84.5495 659.609 147.042 130.654 160.255 -1200.24 GPRESSAVG: 839100 529.146 90.565 119.539 88.9452 663.651 144.194 120.577 160.337 -1208.98 ENERGY: 839100 6402.0916 12181.0205 5099.9437 262.4067 -114021.2959 1390.8400 2.2527 0.0000 35368.1742 -53314.5666 309.8739 -88682.7408 -53122.2233 308.8266 -11956.7071 153.2788 455534.0775 -4.2777 -5.3934 SMD 839200 -10.5904 -11.2683 1.34846 0 0 -303.099 PRESSURE: 839200 -11788.9 -241.751 467.878 -241.751 -12004.9 189.139 474.355 202.904 -13933.1 GPRESSURE: 839200 334.485 -161.188 276.664 -142.079 223.767 222.939 385.505 131.785 -1398.89 PRESSAVG: 839200 542.936 -14.6687 147.158 -14.6687 623.77 106.054 150.586 121.343 -1211.36 GPRESSAVG: 839200 542.738 -25.1407 149.11 -14.955 630.848 105.996 160.98 114.308 -1207.75 ENERGY: 839200 6528.9467 12125.6340 5074.1818 263.1956 -113816.2368 1207.8199 1.1344 0.0000 35174.5978 -53440.7265 308.1779 -88615.3243 -53254.0186 308.1686 -12575.6252 -280.2142 455569.4487 -14.8843 -11.3887 SMD 839300 -10.8813 -11.278 1.67359 0 0 -325.759 PRESSURE: 839300 -11443.5 -423.792 -90.1823 -423.792 -11475.7 411.367 -88.0668 424.163 -13688.5 GPRESSURE: 839300 631.527 -86.0637 -50.3155 -147.892 567.268 205.556 -78.4928 216.397 -1392.48 PRESSAVG: 839300 506.868 -73.7794 91.176 -73.7794 709.807 101.778 96.8793 113.627 -1174.95 GPRESSAVG: 839300 510.459 -64.8142 90.832 -72.7091 706.538 99.3661 102.945 120.87 -1170.3 ENERGY: 839300 6418.0873 12195.2132 5079.6522 245.5527 -113886.5183 1362.8385 0.8464 0.0000 35240.5724 -53343.7555 308.7560 -88584.3279 -53155.8249 308.2653 -12202.5470 -64.5624 455397.0770 13.9099 15.5650 SMD 839400 -11.2254 -11.2989 1.91478 0 0 -342.586 PRESSURE: 839400 -11405.7 -335.043 -40.3945 -335.043 -11722.4 312.436 -35.1269 324.931 -13296.8 GPRESSURE: 839400 923.635 -330.398 70.5974 -128.106 569.55 108.185 81.4471 114.952 -1149.65 PRESSAVG: 839400 611.506 -51.2946 -17.4603 -51.2946 726.636 27.2455 -12.0297 37.731 -1282.71 GPRESSAVG: 839400 611.294 -50.3461 -17.6916 -59.9831 730.343 18.972 -7.76636 40.0701 -1286.79 ENERGY: 839400 6401.3186 12231.2231 5104.0082 232.5319 -113747.6740 1308.7373 0.9539 0.0000 35168.6117 -53300.2892 308.1255 -88468.9009 -53112.6660 308.8412 -12141.6028 114.5115 454729.2351 18.4788 18.2830 SMD 839500 -10.967 -11.4448 1.39411 0 0 -306.479 PRESSURE: 839500 -11970.1 117.325 425.881 117.325 -11788.7 -7.97981 430.974 2.61539 -13671.1 GPRESSURE: 839500 627.23 165.537 537.444 7.14592 688.22 -108.827 570.703 -177.037 -1370.5 PRESSAVG: 839500 601.356 -45.1549 -9.34695 -45.1549 689.876 -74.3611 -5.49565 -60.5065 -1246.1 GPRESSAVG: 839500 600.913 -55.8964 -2.0426 -29.4608 685.759 -62.1025 -11.9256 -62.3136 -1244.14 ENERGY: 839500 6421.8141 12353.4752 5085.8714 231.0626 -113891.6270 1460.3204 0.8660 0.0000 35066.8416 -53271.3756 307.2339 -88338.2173 -53080.8017 308.2134 -12476.5874 -18.3507 456276.5244 15.0454 14.1772 SMD 839600 -10.8119 -11.5443 1.40116 0 0 -307.038 PRESSURE: 839600 -11827.6 102.803 308.668 102.803 -12055.8 -393.844 308.891 -376.14 -13544.9 GPRESSURE: 839600 387.982 -81.4424 400.851 88.7732 597.565 -178.075 141.471 -200.4 -1115.13 PRESSAVG: 839600 541.459 -55.809 25.1515 -55.809 731.087 -31.3426 28.4541 -20.4508 -1258.66 GPRESSAVG: 839600 543.565 -56.2348 21.1362 -58.7909 731.87 -30.5966 24.8264 -27.5614 -1259.86 ENERGY: 839600 6379.9693 12290.2662 5135.1241 242.5743 -113669.6202 1287.5944 1.2072 0.0000 35078.5609 -53254.3237 307.3365 -88332.8846 -53064.8099 308.4228 -12476.1299 -43.1929 456420.8240 4.6294 5.1919 SMD 839700 -10.9591 -11.0175 1.683 0 0 -326.691 PRESSURE: 839700 -11603.4 -63.5117 -24.1753 -63.5117 -11488.1 -188.033 -26.071 -175.68 -12778.4 GPRESSURE: 839700 711.356 -169.059 12.0213 31.1111 924.702 19.6881 163.114 -41.0469 -740.139 PRESSAVG: 839700 523.49 23.6101 18.2144 23.6101 606.296 -149.543 13.417 -135.75 -1158.51 GPRESSAVG: 839700 518.68 23.4623 14.6411 20.4859 599.061 -146.675 20.5986 -127.959 -1158.2 ENERGY: 839700 6372.2618 12220.4816 5077.4261 251.1412 -114021.7861 1581.6233 0.5254 0.0000 35207.7611 -53310.5657 308.4685 -88518.3267 -53126.5661 309.4531 -11956.6254 298.6395 455417.5273 -9.5748 -13.4879 SMD 839800 -10.8062 -11.3697 1.6112 0 0 -321.771 PRESSURE: 839800 -11846.5 -100.476 -442.097 -100.476 -11971.1 -129.065 -446.494 -122.573 -13146.8 GPRESSURE: 839800 382.703 53.0251 -83.5392 50.6146 125.897 80.0826 -310.534 -149.515 -1203.04 PRESSAVG: 839800 663.641 -53.3145 -25.2296 -53.3145 522.118 -76.7395 -27.9556 -65.5717 -1126.89 GPRESSAVG: 839800 668.725 -54.9622 -20.5861 -53.6829 515.182 -77.3591 -28.718 -68.3945 -1128.19 ENERGY: 839800 6402.9875 12327.5816 5108.6406 228.9859 -113577.0693 1055.1370 0.5831 0.0000 35199.3375 -53253.8161 308.3947 -88453.1536 -53066.6956 308.7662 -12321.4834 -231.4816 455765.8442 19.6233 18.5730 SMD 839900 -10.1745 -10.9944 1.76352 0 0 -332.424 PRESSURE: 839900 -11945.6 -52.709 126.291 -52.709 -12249.7 -32.3636 127.077 -29.1482 -13439.3 GPRESSURE: 839900 155.801 45.4524 306.465 -79.1368 3.71337 200.486 141.109 146.674 -1415.5 PRESSAVG: 839900 646.715 -15.7241 72.9162 -15.7241 585.151 -51.6968 69.0573 -45.0089 -1066 GPRESSAVG: 839900 639.984 -12.526 60.4597 -9.7085 598.835 -59.5153 53.7396 -41.3486 -1068.08 ENERGY: 839900 6379.7702 12402.8470 5100.3031 233.0003 -113335.6676 938.6408 0.9327 0.0000 34979.2537 -53300.9198 306.4665 -88280.1735 -53112.4062 308.4125 -12544.8413 -418.6622 456701.3067 55.2894 56.9133 SMDTITLE: TS CURRENT_POSITION FORCE SMD 840000 -10.5445 -11.0666 1.39257 0 0 -306.72 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 840000 -11502.8 -479.09 -370.551 -479.09 -11872 -180.07 -360.861 -171.479 -12659.6 GPRESSURE: 840000 932.303 -375.878 -152.507 -533.026 552.152 -56.263 -111.781 -93.1549 -786.718 PRESSAVG: 840000 509.265 -101.681 22.1373 -101.681 457.474 10.0697 27.7296 16.2962 -1078.72 GPRESSAVG: 840000 515.206 -101.434 18.9732 -110.126 459.442 13.0802 33.4461 9.43537 -1078.54 TIMING: 840000 CPU: 19521, 0.023234/step Wall: 19521, 0.023234/step, 33.3021 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840000 6397.9508 12287.5363 5126.4362 252.9983 -113715.4359 1305.3170 1.6766 0.0000 35072.7552 -53270.7656 307.2857 -88343.5208 -53084.6327 308.1305 -12011.4670 232.5790 456292.4812 -37.3266 -34.6317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 840000 WRITING COORDINATES TO DCD FILE AT STEP 840000 WRITING COORDINATES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART VELOCITIES SMD 840100 -10.5358 -11.4681 1.60583 0 0 -321.607 PRESSURE: 840100 -12100.6 -92.5813 84.7865 -92.5813 -12130.8 -391.784 99.4777 -390.095 -13423.9 GPRESSURE: 840100 300.964 -150.439 125.668 -77.7622 290.147 -425.376 -15.2955 -206.826 -1269.47 PRESSAVG: 840100 551.477 -79.3713 10.8154 -79.3713 559.691 -19.105 20.4756 -12.6064 -1073.29 GPRESSAVG: 840100 547.365 -74.549 20.5519 -75.9616 559.045 -19.3571 30.7743 -13.2435 -1077.22 ENERGY: 840100 6304.0852 12315.6155 5050.4678 252.9327 -113618.8616 1227.8732 2.2680 0.0000 35222.3427 -53243.2764 308.5963 -88465.6192 -53054.5238 308.4443 -12551.7820 -226.1202 455395.8341 12.6260 9.7298 SMD 840200 -10.5371 -11.0699 1.72189 0 0 -329.74 PRESSURE: 840200 -12039.4 456.532 125.367 456.532 -11993.6 -152.699 138.943 -151.641 -13515.9 GPRESSURE: 840200 435.77 302.434 131.011 275.596 399.404 -104.373 -34.9067 -188.592 -1160.28 PRESSAVG: 840200 608.974 33.6967 2.26074 33.6967 449.67 -43.125 15.2567 -41.0104 -1070.38 GPRESSAVG: 840200 601.515 30.6109 6.17346 33.0394 440.215 -48.8229 5.82764 -41.3773 -1060.08 ENERGY: 840200 6437.3196 12303.6701 5047.8054 251.9630 -113469.8311 1010.7052 1.7645 0.0000 35298.4957 -53118.1075 309.2635 -88416.6033 -52938.8839 309.6400 -12516.2828 -108.3685 455897.4348 -3.9130 -6.1167 LDB: ============= START OF LOAD BALANCING ============== 19570 LDB: ============== END OF LOAD BALANCING =============== 19570 SMD 840300 -10.8061 -11.5251 1.60601 0 0 -321.758 PRESSURE: 840300 -11764.7 229.142 306.282 229.142 -12379.7 -119.783 318.319 -119.69 -12920.8 GPRESSURE: 840300 540.924 137.831 234.319 171.91 119.37 -110.071 26.96 -140.412 -1000.01 PRESSAVG: 840300 679.093 63.5406 -36.4766 63.5406 470.399 -103.541 -22.9953 -104.771 -1137.38 GPRESSAVG: 840300 673.397 65.6917 -37.2106 60.912 465.444 -108.714 -19.8405 -90.1773 -1140.1 ENERGY: 840300 6459.0989 12212.2846 5089.0539 263.7351 -113606.0001 1062.4416 1.4900 0.0000 35433.6611 -53084.2349 310.4477 -88517.8960 -52897.1312 309.2809 -12355.0772 -113.2389 455949.0987 4.0390 -0.4209 LDB: ============= START OF LOAD BALANCING ============== 19572.3 LDB: TIME 19572.3 LOAD: AVG 1.54008 MAX 1.5997 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25917 LDB: TIME 19572.3 LOAD: AVG 1.54008 MAX 1.5997 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25917 LDB: ============== END OF LOAD BALANCING =============== 19572.3 SMD 840400 -10.4502 -10.9568 1.17237 0 0 -291.698 PRESSURE: 840400 -11623.4 449.531 7.54184 449.531 -11726.7 -110.763 2.96445 -116.362 -12893.5 GPRESSURE: 840400 413.589 115.709 131.384 358.054 420.069 -41.3108 -8.10667 -245.065 -976.967 PRESSAVG: 840400 613.464 172.33 19.6147 172.33 513.579 -45.9665 23.3736 -50.0545 -1126.37 GPRESSAVG: 840400 621.37 168.916 12.4241 170.478 510.805 -39.5044 19.057 -57.3337 -1120.59 ENERGY: 840400 6363.4937 12295.2720 5100.0721 251.5648 -113468.8774 1137.2541 1.5760 0.0000 35287.5434 -53032.1013 309.1675 -88319.6447 -52842.1732 309.2010 -12081.2193 -47.7697 456027.4448 0.2245 3.8605 SMD 840500 -10.8708 -10.6059 1.75683 0 0 -332.376 PRESSURE: 840500 -11255.6 -89.5352 11.9092 -89.5352 -11865.5 112.929 9.88088 114.963 -13692.1 GPRESSURE: 840500 499.774 10.1746 123.815 -141.582 127.913 -113.863 19.7748 -33.1055 -1665.48 PRESSAVG: 840500 620.801 118.226 20.38 118.226 401.815 -112.676 18.4216 -115.297 -1043.68 GPRESSAVG: 840500 620.486 126.886 17.3279 114.471 413.081 -109.318 24.995 -120.585 -1044.5 ENERGY: 840500 6489.7259 12168.4508 5122.6102 257.6872 -113390.3300 1187.7281 0.7219 0.0000 35126.9584 -53036.4476 307.7606 -88163.4061 -52853.6357 308.9150 -12271.0693 -345.9319 456605.6742 -7.0227 -3.6444 SMD 840600 -10.5146 -11.4811 1.51401 0 0 -315.574 PRESSURE: 840600 -10840.6 112.877 175.618 112.877 -11407.3 -70.3137 181.113 -71.5134 -13035.8 GPRESSURE: 840600 1111.49 18.1113 136.905 144.465 886.287 -237.682 104.548 -233.685 -751.01 PRESSAVG: 840600 683.688 8.35115 38.9024 8.35115 467.862 -31.0197 38.4436 -29.888 -1187.17 GPRESSAVG: 840600 686.737 1.46849 47.874 11.2233 477.607 -31.7809 34.2951 -22.9716 -1186.26 ENERGY: 840600 6384.5506 12349.7784 5097.1445 250.6660 -113897.9703 1654.9945 1.2343 0.0000 35130.2344 -53029.3676 307.7893 -88159.6019 -52846.8062 308.3544 -11761.2329 415.5903 455414.0068 -11.8744 -7.3053 SMD 840700 -10.9324 -11.3528 1.94145 0 0 -345.342 PRESSURE: 840700 -11870.8 396.338 62.0216 396.338 -12038.1 99.1332 56.0463 106.592 -14191.8 GPRESSURE: 840700 443.086 178.347 149.75 170.746 463.576 15.1843 76.379 130.955 -1668.07 PRESSAVG: 840700 559.63 79.0617 35.0448 79.0617 557.336 -30.726 38.1322 -28.8027 -1157.29 GPRESSAVG: 840700 564.745 77.8419 41.6082 69.0804 557.3 -28.9101 34.257 -36.5047 -1160.64 ENERGY: 840700 6484.3630 12302.2088 5112.5412 259.4632 -113720.6622 1420.6057 1.5334 0.0000 35126.7697 -53013.1771 307.7589 -88139.9468 -52829.2134 309.6681 -12700.2238 -253.8029 455546.8132 -13.4421 -12.8663 SMD 840800 -10.6079 -11.4307 2.01472 0 0 -350.502 PRESSURE: 840800 -11508.4 -152.987 -40.27 -152.987 -11856.6 191.766 -46.0663 208.194 -13704.8 GPRESSURE: 840800 729.371 283.164 -36.2834 33.6907 558.45 241.436 -6.09816 98.4383 -1230.36 PRESSAVG: 840800 529.249 95.6841 -92.3189 95.6841 571.316 25.834 -92.5573 35.1952 -1076.97 GPRESSAVG: 840800 518.844 98.8217 -96.7797 105.231 563.094 21.9248 -90.1679 40.7016 -1078.31 ENERGY: 840800 6462.4915 12257.7144 5085.2543 244.1280 -113468.1244 1279.5078 1.3924 0.0000 35124.1409 -53013.4953 307.7359 -88137.6361 -52832.8604 309.6227 -12356.5841 19.1549 455574.9998 7.8662 1.2091 SMD 840900 -11.0801 -11.3326 2.15783 0 0 -360.515 PRESSURE: 840900 -11538.5 -169.706 -198.375 -169.706 -11418.7 -9.90683 -208.414 7.18069 -13097.7 GPRESSURE: 840900 815.968 -33.3245 -7.71728 43.3783 975.161 99.1514 -14.2585 112.468 -787.269 PRESSAVG: 840900 560.197 34.2377 82.8261 34.2377 577.423 85.0774 75.19 101.785 -1145.9 GPRESSAVG: 840900 564.623 36.8012 85.3318 43.8962 568.381 87.7323 73.2696 95.1388 -1147.98 ENERGY: 840900 6433.4038 12251.2806 5024.3116 235.2091 -113759.1426 1445.7477 1.0184 0.0000 35246.4524 -53121.7191 308.8075 -88368.1715 -52938.8524 308.8795 -12018.3040 334.6202 455545.4414 -2.7609 -4.9932 SMD 841000 -11.1777 -11.1687 1.47085 0 0 -312.853 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 841000 -12238.2 -56.6906 91.4711 -56.6906 -11413.6 -29.4129 84.6975 -27.8543 -13709.2 GPRESSURE: 841000 82.1276 79.35 55.8784 -136.665 568.444 -30.3848 282.356 173.828 -1514.38 PRESSAVG: 841000 529.02 -0.86564 90.7631 -0.86564 487.366 166.122 82.5554 175.357 -986.17 GPRESSAVG: 841000 526.629 -3.37777 86.4548 -17.934 482.981 169.622 92.5301 178.484 -985.145 TIMING: 841000 CPU: 19544.2, 0.023168/step Wall: 19544.2, 0.023168/step, 33.201 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 841000 6438.9263 12246.9089 5049.1262 252.2622 -113350.7751 1065.6515 0.6314 0.0000 35255.9493 -53041.3193 308.8907 -88297.2686 -52857.8842 309.8380 -12453.6593 -287.9368 456617.2098 10.0722 8.1552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 841000 WRITING COORDINATES TO DCD FILE AT STEP 841000 WRITING COORDINATES TO RESTART FILE AT STEP 841000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 841000 FINISHED WRITING RESTART VELOCITIES SMD 841100 -10.9348 -11.2946 1.96334 0 0 -347.141 PRESSURE: 841100 -11042.8 50.1583 -40.7143 50.1583 -11060.8 133.258 -51.6418 144.606 -12415.8 GPRESSURE: 841100 1092.54 -29.9486 13.7112 49.6356 744.392 31.9306 257.338 109.294 -336.99 PRESSAVG: 841100 600.497 -7.82412 115.886 -7.82412 473.482 68.5714 104.677 75.4686 -1053.23 GPRESSAVG: 841100 595.946 -5.50482 105.575 -6.91307 480.253 58.7261 108.125 80.6327 -1051.85 ENERGY: 841100 6360.9740 12174.6771 5050.6262 253.6906 -113618.4342 1470.3523 1.6019 0.0000 35280.3484 -53026.1637 309.1045 -88306.5121 -52839.5959 309.5150 -11506.4447 499.9809 455826.6834 6.9173 8.1176 SMD 841200 -11.1484 -11.2291 1.68693 0 0 -328.005 PRESSURE: 841200 -11519.2 -364.49 -94.5384 -364.49 -11838.7 202.325 -96.8693 209.74 -13044.7 GPRESSURE: 841200 591.695 -219.267 -50.8796 -386.61 169.706 121.843 112.701 69.8201 -1293.85 PRESSAVG: 841200 590.148 5.0185 139.938 5.0185 480.729 108.541 133.734 118.658 -1156.8 GPRESSAVG: 841200 595.796 6.12025 142.465 11.437 486.821 102.43 128.433 110.08 -1158.35 ENERGY: 841200 6412.9006 12204.5829 5041.2910 267.6525 -113392.9694 1163.5813 1.0898 0.0000 35259.6367 -53042.2345 308.9230 -88301.8712 -52855.8262 308.7817 -12134.1953 -177.4841 456624.0727 -28.6393 -25.2458 SMD 841300 -11.2588 -11.0375 2.0756 0 0 -355.079 PRESSURE: 841300 -11240.2 -443.555 357.206 -443.555 -11540.6 -88.7247 355.352 -89.4262 -12815.5 GPRESSURE: 841300 877.158 -201.872 233.754 -448.438 767.406 -0.688204 276.171 -168.365 -826.311 PRESSAVG: 841300 653.096 -64.2284 138.096 -64.2284 503.786 101.574 138.544 102.675 -1109.23 GPRESSAVG: 841300 655.045 -61.1963 136.504 -61.9244 506.783 102.321 140.574 111.156 -1103.06 ENERGY: 841300 6341.1040 12309.5309 4976.7586 241.2104 -113634.9320 1437.3138 0.7255 0.0000 35187.3094 -53140.9794 308.2893 -88328.2888 -52959.5853 309.1270 -11865.4368 272.7509 455007.3096 15.8829 19.5880 SMD 841400 -10.8084 -10.9831 1.61409 0 0 -323.084 PRESSURE: 841400 -11627.8 -271.14 -75.1512 -271.14 -11944.8 62.4992 -76.914 65.8221 -13225.5 GPRESSURE: 841400 728.032 -36.6659 -3.35266 50.3988 416.177 155.715 -85.6817 236.242 -1121.45 PRESSAVG: 841400 634.938 -45.6216 105.146 -45.6216 484.745 -6.44217 101.312 -5.62671 -1091.82 GPRESSAVG: 841400 636.912 -46.26 108.943 -43.1611 484.615 7.763 95.6193 -4.85635 -1093.64 ENERGY: 841400 6408.7880 12241.9829 5029.6587 240.6297 -113338.6930 1153.8595 1.3514 0.0000 35130.5489 -53131.8741 307.7920 -88262.4230 -52944.8831 308.7987 -12266.0368 7.5859 456343.9106 9.2875 9.2949 SMD 841500 -10.8052 -11.1676 1.51198 0 0 -316.059 PRESSURE: 841500 -11957.7 338.309 -39.8263 338.309 -12103.5 -46.312 -40.8993 -41.3086 -13459.9 GPRESSURE: 841500 496.235 343.987 99.6554 378.75 279.934 21.2469 36.9491 -66.3646 -1320.15 PRESSAVG: 841500 608.1 98.0012 82.8874 98.0012 425.701 -85.1499 81.8789 -82.9719 -1125.82 GPRESSAVG: 841500 599.029 102.971 86.7238 92.4536 425.093 -82.2698 80.4042 -80.5933 -1129.94 ENERGY: 841500 6355.2958 12264.2417 5042.6650 240.2901 -113479.8906 1139.0049 0.6695 0.0000 35285.6557 -53152.0678 309.1510 -88437.7235 -52959.6955 308.3795 -12507.0107 -181.3269 456374.3564 -30.6738 -35.2719 SMD 841600 -10.5185 -11.0887 1.83026 0 0 -338.242 PRESSURE: 841600 -11664.9 131.375 -483.848 131.375 -11795.7 -27.9082 -490.044 -31.2198 -13642.7 GPRESSURE: 841600 541.819 233.002 -71.6158 196.834 349.479 49.5493 77.2124 145.191 -1243.16 PRESSAVG: 841600 612.191 -59.2293 -1.66777 -59.2293 431.687 40.2479 -4.07768 39.8159 -1061.84 GPRESSAVG: 841600 607.549 -74.8007 -6.37266 -50.4875 425.296 30.7192 0.363721 39.5439 -1054.47 ENERGY: 841600 6423.6766 12174.6745 5049.6838 248.9452 -113307.1439 962.7993 2.2340 0.0000 35380.7076 -53064.4229 309.9838 -88445.1305 -52880.3625 308.6029 -12367.7764 -117.2861 456959.8470 -5.9875 -7.2084 SMD 841700 -10.6909 -11.186 1.31725 0 0 -302.668 PRESSURE: 841700 -11663.6 301.183 -82.1428 301.183 -11529.7 -211.399 -88.7191 -220.59 -13578.9 GPRESSURE: 841700 316.365 221.689 59.6696 -32.0008 597.643 -121.438 74.1589 -143.051 -1404.97 PRESSAVG: 841700 579.077 -23.9654 14.041 -23.9654 381.005 -30.3744 4.05243 -37.3712 -1021.03 GPRESSAVG: 841700 591.122 -17.2495 16.4614 -31.4078 384.697 -25.5972 2.29636 -42.4628 -1034.5 ENERGY: 841700 6456.0056 12190.2709 5023.3343 244.4983 -113144.7600 1083.7264 2.2909 0.0000 35123.1163 -53021.5172 307.7269 -88144.6335 -52841.0920 308.6136 -12257.3952 -163.6538 456410.4567 -20.3171 -19.5618 SMD 841800 -10.9461 -11.2713 1.52022 0 0 -316.839 PRESSURE: 841800 -11122.1 81.5655 346.447 81.5655 -10927.4 -18.3924 333.101 -16.4506 -12937 GPRESSURE: 841800 1058.8 124.143 497.815 -150.711 1304.76 -5.31497 404.762 -60.0282 -703.847 PRESSAVG: 841800 671.139 22.8076 90.9932 22.8076 558.332 -27.0286 80.7358 -30.2068 -1248.24 GPRESSAVG: 841800 665.026 18.2717 95.6052 20.4088 560.036 -27.3614 79.1436 -34.4099 -1239.51 ENERGY: 841800 6409.1970 12194.1539 5039.1869 229.6922 -113498.2755 1268.6660 1.6690 0.0000 35302.6667 -53053.0438 309.3000 -88355.7105 -52869.0793 309.1328 -11662.1700 553.2378 455460.9641 -6.2563 -4.8158 SMD 841900 -10.598 -11.6626 1.56046 0 0 -319.705 PRESSURE: 841900 -11397.2 -280.662 -46.1511 -280.662 -11769 -277.729 -47.8482 -295.047 -12733.9 GPRESSURE: 841900 559.45 -304.124 -51.1457 -78.9895 526.932 -130.509 176.571 -304.833 -841.183 PRESSAVG: 841900 582.686 6.5259 45.6747 6.5259 512.621 -28.6862 38.6288 -38.051 -1129.52 GPRESSAVG: 841900 587.027 13.894 46.3402 3.0438 510.961 -20.6686 35.0098 -36.3857 -1125.21 ENERGY: 841900 6382.1471 12170.8303 5053.1832 223.8406 -113456.7247 1366.0677 2.2376 0.0000 35258.9693 -52999.4489 308.9172 -88258.4183 -52808.0388 309.3030 -11966.7099 81.7330 455690.5691 -11.4030 -9.0729 SMD 842000 -10.7093 -11.0499 1.82959 0 0 -338.473 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 842000 -11719.3 -120.226 309.124 -120.226 -11435.1 -39.4332 288.383 -46.6127 -13314.3 GPRESSURE: 842000 568.357 94.1428 372.057 72.9331 692.135 -50.3452 261.825 -240.605 -1354.1 PRESSAVG: 842000 627.217 -37.4559 172.788 -37.4559 594.558 57.3933 160.797 46.7253 -1145.57 GPRESSAVG: 842000 631.76 -35.4472 167.677 -37.0477 593.409 53.2072 167.028 41.0651 -1144.69 TIMING: 842000 CPU: 19567.5, 0.0233341/step Wall: 19567.5, 0.0233341/step, 33.4325 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 842000 6530.6756 12404.2789 5025.7124 249.6381 -113590.5279 1239.1970 3.1332 0.0000 35128.3396 -53009.5530 307.7727 -88137.8926 -52823.3816 309.2041 -12156.2400 -31.2030 454568.0583 25.4006 26.8263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 842000 WRITING COORDINATES TO DCD FILE AT STEP 842000 WRITING COORDINATES TO RESTART FILE AT STEP 842000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 842000 FINISHED WRITING RESTART VELOCITIES SMD 842100 -10.3472 -11.4343 1.22616 0 0 -296.617 PRESSURE: 842100 -12025.7 -398.728 -153.58 -398.728 -12212 -39.2149 -146.361 -52.5381 -13188 GPRESSURE: 842100 463.625 -162.472 24.8539 -83.2378 491.338 -179.371 -109.452 -115.013 -1052.22 PRESSAVG: 842100 548.846 49.4665 16.7084 49.4665 508.324 69.0485 5.68087 62.8409 -1044.03 GPRESSAVG: 842100 546.401 43.2236 29.4124 61.113 509.587 51.2456 6.77962 68.0235 -1049.38 ENERGY: 842100 6613.6055 12126.3087 5066.0894 252.3555 -113134.3001 1148.2498 1.7292 0.0000 34850.6800 -53075.2820 305.3400 -87925.9620 -52893.5464 309.3877 -12475.2465 -32.4207 456554.9213 4.3819 2.2014 SMD 842200 -10.9285 -11.0687 1.6185 0 0 -323.946 PRESSURE: 842200 -11316 -256.759 91.7108 -256.759 -12345.3 62.2261 89.7381 62.784 -13139.9 GPRESSURE: 842200 702.274 -208.353 142.3 -49.3731 170.662 256.895 189.316 42.6829 -1271.32 PRESSAVG: 842200 563.929 -65.7687 30.9573 -65.7687 525.036 -62.2637 28.7071 -65.6363 -1122.58 GPRESSAVG: 842200 558.527 -64.2033 11.1804 -69.615 516.002 -56.8283 22.9557 -61.0639 -1124.03 ENERGY: 842200 6509.1964 12330.5890 5054.2313 249.7257 -113624.7288 1449.7193 2.1605 0.0000 35027.5813 -53001.5253 306.8899 -88029.1066 -52814.3720 308.4042 -12267.0377 -132.7946 456909.4048 -11.2039 -16.5014 SMD 842300 -11.1966 -11.3135 1.34928 0 0 -305.31 PRESSURE: 842300 -11497.2 -71.5588 -222.51 -71.5588 -11763.7 -172.831 -230.571 -178 -13193 GPRESSURE: 842300 391.566 -35.4407 -24.4555 -45.5895 221.788 -68.492 61.0253 -58.6888 -1267.44 PRESSAVG: 842300 768.387 -106.536 66.7948 -106.536 410.862 -59.7213 62.01 -63.6406 -1134.85 GPRESSAVG: 842300 761.165 -108.883 76.731 -110.993 419.264 -48.4765 65.4864 -60.6526 -1137.91 ENERGY: 842300 6454.6105 12193.1170 5055.5849 252.3557 -113461.7441 1263.1712 2.6265 0.0000 35246.9001 -52993.3782 308.8114 -88240.2783 -52803.9718 308.8775 -12151.3135 -218.0284 457793.3666 14.7990 14.1741 SMD 842400 -10.1897 -11.3016 1.33452 0 0 -304.354 PRESSURE: 842400 -11297.6 32.5427 -150.101 32.5427 -11690.4 -234.001 -150.709 -246.774 -13711.8 GPRESSURE: 842400 529.897 -32.8587 157.832 100.174 391.005 -270.193 49.8302 -188.38 -1248.87 PRESSAVG: 842400 628.829 -4.83131 220.645 -4.83131 480.259 -35.2805 214.432 -43.1667 -1161.57 GPRESSAVG: 842400 641.257 -14.8902 218.88 -1.93367 485.12 -46.7234 207.913 -42.9846 -1158.37 ENERGY: 842400 6444.5946 12070.9313 5098.6338 277.2357 -113559.3509 1281.9755 1.3166 0.0000 35362.3333 -53022.3301 309.8228 -88384.6634 -52829.8678 309.2960 -12233.2438 -109.3234 456240.6096 -17.4949 -10.6635 SMD 842500 -10.7521 -11.4508 1.36099 0 0 -306.263 PRESSURE: 842500 -11921.8 -100.017 -175.29 -100.017 -11557.5 -176.701 -187.846 -187.875 -13631.1 GPRESSURE: 842500 521.459 -239.178 -197.51 -190.806 593.262 99.9719 -39.9235 -208.112 -1519.69 PRESSAVG: 842500 724.056 -57.7264 50.0386 -57.7264 584.594 -54.0586 36.7791 -61.846 -1289.94 GPRESSAVG: 842500 724.705 -50.0755 40.3211 -56.4978 576.123 -51.0755 43.7217 -69.4354 -1287.94 ENERGY: 842500 6443.0055 12300.9414 5073.0775 243.6281 -113261.9945 1108.1715 2.3784 0.0000 35163.1914 -52927.6008 308.0780 -88090.7922 -52738.3230 309.1071 -12370.1409 -134.9890 457222.3869 6.2373 4.2947 SMD 842600 -10.7786 -11.3617 1.36709 0 0 -306.756 PRESSURE: 842600 -11558.4 81.0131 -84.0093 81.0131 -11399.3 -298.335 -103.455 -299.886 -13416.5 GPRESSURE: 842600 623.804 63.008 49.3449 -87.1247 848.731 -76.2918 18.113 -129.729 -1249.93 PRESSAVG: 842600 569.25 -106.903 162.933 -106.903 692.889 -10.5375 144.916 -15.8062 -1259.76 GPRESSAVG: 842600 572.424 -105.5 175.091 -99.5442 695.291 -4.22024 146.377 -16.9033 -1269.44 ENERGY: 842600 6422.2035 12300.7673 5075.1094 243.0150 -113761.6821 1285.8568 4.2449 0.0000 35402.2163 -53028.2689 310.1722 -88430.4852 -52842.9699 310.2189 -12124.7339 74.2007 455913.9273 0.7924 -0.5739 SMD 842700 -10.9846 -11.4681 1.88184 0 0 -342.59 PRESSURE: 842700 -11261.8 -149.32 338.749 -149.32 -11657.6 -60.9119 319.482 -60.7453 -12879.1 GPRESSURE: 842700 1012.21 -97.5392 322.894 14.2268 731.668 -70.6135 293.623 61.213 -684.279 PRESSAVG: 842700 748.586 -2.6715 158.757 -2.6715 545.652 -29.202 141.442 -29.1585 -1273.08 GPRESSAVG: 842700 748.174 1.75969 145.441 -15.2177 551.763 -38.1197 150.325 -20.3991 -1269.73 ENERGY: 842700 6371.1125 12062.4319 5115.7582 263.7016 -113499.6800 1245.1979 3.2399 0.0000 35461.5911 -52976.6469 310.6924 -88438.2379 -52790.6471 309.5629 -11932.8254 353.1995 454877.8584 7.0528 10.0696 SMD 842800 -10.6217 -11.4158 1.57756 0 0 -321.518 PRESSURE: 842800 -12123.4 -65.4093 340.877 -65.4093 -12203 -48.9011 318.146 -45.824 -13745.7 GPRESSURE: 842800 310.634 4.44994 124.692 24.596 0.661174 -46.6957 133.969 -82.8281 -1648.57 PRESSAVG: 842800 667.023 2.86352 142.842 2.86352 561.291 -50.9838 117.053 -49.241 -1154.44 GPRESSAVG: 842800 665.409 11.9875 149.153 4.33332 558.883 -55.5409 100.456 -49.1302 -1153.65 ENERGY: 842800 6428.8866 12296.5049 5107.0024 255.6252 -113121.0775 828.4722 2.4362 0.0000 35177.4158 -53024.7342 308.2026 -88202.1500 -52832.6263 308.6355 -12690.6801 -445.7588 456680.6072 24.6255 23.5469 SMD 842900 -10.6582 -11.1721 1.75416 0 0 -333.858 PRESSURE: 842900 -11768.5 -220.052 228.925 -220.052 -11795.6 106.046 204.541 90.5761 -13285.9 GPRESSURE: 842900 721.597 -97.626 406.696 -11.0118 779.561 -116.22 585.103 25.5062 -997.303 PRESSAVG: 842900 710.253 -18.7251 164.141 -18.7251 628.552 2.1169 143.228 -3.07495 -1327.28 GPRESSAVG: 842900 701.7 -21.8575 171.135 -16.9104 628.475 13.9554 146.441 -4.25658 -1327.77 ENERGY: 842900 6539.3775 12215.7383 5078.7798 254.1364 -113585.8254 1370.9324 3.4377 0.0000 35149.5786 -52973.8447 307.9587 -88123.4233 -52786.9030 309.5848 -12283.3091 167.9518 455286.6218 3.8417 0.8021 SMD 843000 -10.2024 -11.2471 1.85097 0 0 -340.653 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 843000 -11296 40.5233 -478.9 40.5233 -11761.4 145.902 -498.148 124.116 -13539.6 GPRESSURE: 843000 915.084 198.065 -258.128 167.589 824.378 72.3308 -208.209 56.3572 -1156.72 PRESSAVG: 843000 643.592 23.6279 14.9729 23.6279 503.538 61.7043 -2.95558 40.7622 -1205.33 GPRESSAVG: 843000 646.791 19.7843 22.532 17.2227 500.968 47.8047 -5.27756 41.5075 -1198.39 TIMING: 843000 CPU: 19590.9, 0.0234325/step Wall: 19590.9, 0.0234325/step, 33.5671 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 843000 6476.9122 12080.7416 5030.9774 241.4872 -113348.3394 1204.2259 3.1124 0.0000 35213.0316 -53097.8513 308.5147 -88310.8829 -52920.3645 308.4192 -12199.0058 194.2490 455124.3557 -19.3993 -16.8783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 843000 WRITING COORDINATES TO DCD FILE AT STEP 843000 WRITING COORDINATES TO RESTART FILE AT STEP 843000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 843000 FINISHED WRITING RESTART VELOCITIES SMD 843100 -10.7513 -11.1235 1.7271 0 0 -332.116 PRESSURE: 843100 -11490.4 275.939 449.493 275.939 -11473.9 216.379 439.008 209.109 -13486.6 GPRESSURE: 843100 551.056 241.493 377.865 225.535 717.403 116.629 405.919 144.953 -1324.77 PRESSAVG: 843100 609.147 33.9856 108.441 33.9856 576.145 37.8753 90.423 24.6052 -1231.49 GPRESSAVG: 843100 608.166 34.308 96.8133 38.408 576.722 42.7681 83.822 29.3992 -1235.04 ENERGY: 843100 6425.4719 12157.2615 5086.2148 251.5716 -113379.6825 1176.0418 1.5458 0.0000 35128.3311 -53153.2439 307.7726 -88281.5750 -52961.7177 308.8379 -12150.2920 -18.7702 455434.0072 -15.3989 -16.7158 SMD 843200 -10.5005 -10.9796 1.64574 0 0 -326.533 PRESSURE: 843200 -10895.8 186.547 456.101 186.547 -10941 348.211 446.204 351.263 -12761.7 GPRESSURE: 843200 1146.54 132.833 306.349 163.939 1044.22 273.49 205.707 238.136 -609.585 PRESSAVG: 843200 595.107 -22.4477 133.932 -22.4477 666.994 177.472 125.245 172.081 -1217.4 GPRESSAVG: 843200 598.808 -25.8387 134.634 -12.3566 665.976 180.572 130.517 167.927 -1213.61 ENERGY: 843200 6338.9688 12214.7594 5040.8273 242.0734 -113569.7040 1305.3825 2.1911 0.0000 35245.0316 -53180.4700 308.7950 -88425.5015 -52995.6349 308.7415 -11532.8481 527.0584 454563.2699 14.8995 17.0583 SMD 843300 -10.6075 -11.0771 1.87795 0 0 -342.736 PRESSURE: 843300 -11997.9 -210.291 109.722 -210.291 -11980 -28.9818 106.23 -30.2512 -13544.7 GPRESSURE: 843300 -33.9777 -79.9979 -12.1279 -34.0092 73.9838 107.787 -93.6631 170.671 -1549.71 PRESSAVG: 843300 681.628 38.967 144.869 38.967 479.28 129.638 138.773 132.237 -1248.48 GPRESSAVG: 843300 675.875 47.4386 144.761 36.0565 482.858 132.426 139.599 122.861 -1251.84 ENERGY: 843300 6411.0886 12178.1236 5122.2053 254.7830 -113203.1129 922.9343 2.2928 0.0000 35186.8240 -53124.8613 308.2851 -88311.6853 -52934.4513 309.0459 -12507.5400 -503.2342 455808.2892 -29.1891 -31.0370 SMD 843400 -10.8797 -11.0438 1.58867 0 0 -322.707 PRESSURE: 843400 -11085 81.4446 475.414 81.4446 -11242 326.753 472.489 333.404 -13191.2 GPRESSURE: 843400 875.152 284.562 258.78 268.476 737.928 236.271 263.204 254.612 -935.53 PRESSAVG: 843400 650.137 55.7138 105.979 55.7138 554.272 97.303 102.827 101.459 -1164.58 GPRESSAVG: 843400 652.388 54.6613 111.76 62.0706 548.627 96.252 97.5676 100.362 -1164.77 ENERGY: 843400 6345.9636 12223.5507 5079.6101 229.0375 -113161.8746 983.8659 2.3132 0.0000 35104.0725 -53193.4610 307.5601 -88297.5335 -53009.2493 308.5680 -11839.4065 225.8499 454961.6636 13.2763 12.0833 SMD 843500 -10.3972 -11.283 1.89113 0 0 -343.791 PRESSURE: 843500 -12080.8 -211.372 376.454 -211.372 -11636.8 421.208 361.905 416.232 -13807.8 GPRESSURE: 843500 252.792 -68.5562 206.846 23.4613 363.969 304.437 233.975 189.018 -1427.74 PRESSAVG: 843500 724.699 13.2966 103.863 13.2966 503.439 164.803 96.6136 164.603 -1149.6 GPRESSAVG: 843500 721.709 6.29935 109.438 1.72042 499.64 164.7 109.911 163.766 -1137.79 ENERGY: 843500 6495.3273 12336.6133 5091.4541 243.9520 -113734.1721 1283.0102 2.0555 0.0000 35134.5725 -53147.1870 307.8273 -88281.7595 -52963.6203 308.8896 -12508.4641 -270.3260 454161.7672 26.1808 27.8538 SMD 843600 -10.4789 -11.4312 1.65142 0 0 -327.206 PRESSURE: 843600 -11161.1 50.4639 52.0297 50.4639 -11186 -90.4445 25.493 -93.1306 -13476.3 GPRESSURE: 843600 813.018 93.9168 102.891 156.044 583.8 -20.0176 -32.5132 131.538 -874.64 PRESSAVG: 843600 612.873 88.5281 195.473 88.5281 480.163 66.8081 178.466 60.9254 -1098.82 GPRESSAVG: 843600 613.595 90.9144 176.4 80.0884 493.417 65.3872 173.495 66.7217 -1107.04 ENERGY: 843600 6373.1048 12170.7451 5119.4472 253.0195 -113613.1338 1236.1329 3.7971 0.0000 35272.0354 -53184.8517 309.0316 -88456.8871 -53000.2749 309.1960 -11941.1668 174.0593 455245.7605 -1.9271 -0.0105 SMD 843700 -10.2271 -11.2457 1.00287 0 0 -282.214 PRESSURE: 843700 -11238.2 210.506 -150.137 210.506 -11795.6 -5.65552 -179.815 3.46589 -13223.4 GPRESSURE: 843700 932.145 5.64722 107.06 237.803 310.308 59.8656 30.7539 183.272 -906.822 PRESSAVG: 843700 610.092 4.57598 22.5914 4.57598 522.184 62.4372 -7.9864 64.9822 -1156.98 GPRESSAVG: 843700 615.181 5.35683 36.6579 6.24718 522.011 69.6019 -6.88282 55.9621 -1158.44 ENERGY: 843700 6372.7221 12166.5723 5109.7464 227.4509 -113792.0093 1333.7535 3.6305 0.0000 35362.9556 -53215.1780 309.8282 -88578.1337 -53022.8713 308.9122 -12085.7530 111.8769 454888.1059 -8.2335 -7.0821 SMD 843800 -10.5047 -11.4757 1.48083 0 0 -315.492 PRESSURE: 843800 -11788.1 41.2068 -14.129 41.2068 -12435.7 -432.378 -33.5584 -418.68 -13240.8 GPRESSURE: 843800 273.823 17.4786 89.8588 -73.687 94.1198 -452.357 99.0181 -221.16 -1115.6 PRESSAVG: 843800 672.687 142.146 163.56 142.146 480.973 88.6671 147.843 95.9488 -1249.35 GPRESSAVG: 843800 672.274 135.872 156.359 154.281 473.346 77.3842 143.975 118.528 -1240.64 ENERGY: 843800 6515.1326 12172.2996 5126.1128 240.4863 -113452.4431 1229.1141 3.4992 0.0000 35005.7663 -53160.0322 306.6988 -88165.7985 -52973.6851 307.6474 -12488.2115 -249.2192 455057.3842 -31.8982 -31.6729 SMD 843900 -10.3779 -11.4955 1.16355 0 0 -293.518 PRESSURE: 843900 -11094.9 534.881 -334.597 534.881 -11211.8 -39.7788 -361.196 -21.0811 -13020.2 GPRESSURE: 843900 709.927 216.526 -209.24 196.91 1165.32 -71.5913 -63.0982 -105.48 -850.299 PRESSAVG: 843900 595.744 116.887 99.463 116.887 545.798 6.71619 77.3067 22.1861 -1096.88 GPRESSAVG: 843900 582.757 119.657 97.4192 109.64 554.341 17.0525 86.5664 16.2895 -1106.93 ENERGY: 843900 6375.8737 12220.7401 5096.6941 249.3078 -113827.8112 1508.0402 4.2804 0.0000 35123.0847 -53249.7901 307.7266 -88372.8749 -53063.3280 308.7725 -11775.6481 341.6498 454510.7415 14.8876 10.0561 SMD 844000 -10.2896 -11.2033 1.68085 0 0 -329.529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 844000 -11257.2 -18.2328 198.891 -18.2328 -12182.1 254.058 175.771 279.527 -13512.3 GPRESSURE: 844000 696.308 54.3459 233.768 -162.97 141.942 276.945 104.778 133.526 -1147.71 PRESSAVG: 844000 542.106 117.958 119.755 117.958 484.797 93.8061 97.0591 113.996 -1121.63 GPRESSAVG: 844000 558.626 110.757 123.253 120.973 487.195 88.4033 88.0039 105.542 -1127.27 TIMING: 844000 CPU: 19614.2, 0.0232343/step Wall: 19614.2, 0.0232343/step, 33.2767 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 844000 6341.3984 12186.1707 5087.6469 261.1240 -113572.5559 1132.1105 3.3445 0.0000 35299.7376 -53261.0233 309.2743 -88560.7609 -53074.2882 308.7627 -12317.2121 -103.1529 455499.5056 -31.5752 -27.1489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 844000 WRITING COORDINATES TO DCD FILE AT STEP 844000 WRITING COORDINATES TO RESTART FILE AT STEP 844000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 844000 FINISHED WRITING RESTART VELOCITIES SMD 844100 -10.2768 -11.4003 1.48392 0 0 -315.915 PRESSURE: 844100 -11428.9 -183.175 87.8129 -183.175 -11627 -248.005 63.1562 -231.811 -13321.9 GPRESSURE: 844100 1017.52 -75.9898 -40.0475 -140.966 689.097 -164.519 69.4589 -86.5043 -896.29 PRESSAVG: 844100 564.57 117.298 105.113 117.298 589.289 -33.5006 82.8134 -14.0294 -1159.71 GPRESSAVG: 844100 564.611 130.47 96.3501 133.962 573.82 -37.2947 69.7409 -9.8029 -1149.2 ENERGY: 844100 6452.4665 12154.6642 5087.2362 243.6117 -113848.5870 1427.8244 2.9750 0.0000 35231.3994 -53248.4094 308.6756 -88479.8088 -53063.4086 308.5759 -12125.9409 270.1100 455316.4047 -1.9511 -3.5905 SMD 844200 -10.6389 -11.1964 1.25522 0 0 -300.095 PRESSURE: 844200 -11325.7 -58.8975 252.808 -58.8975 -11352.1 -299.892 221.983 -276.877 -13389.2 GPRESSURE: 844200 977.39 14.3421 305.566 37.9094 932.075 -200.199 160.305 -104.08 -1065.98 PRESSAVG: 844200 498.318 2.53043 88.8884 2.53043 650.741 -96.9811 56.4102 -77.7624 -993.906 GPRESSAVG: 844200 497.134 7.51255 89.7624 -17.6807 658.829 -86.5494 71.6867 -91.3227 -1007.72 ENERGY: 844200 6349.7007 12143.5632 5051.6453 230.0812 -113667.2744 1394.4542 3.8951 0.0000 35248.8221 -53245.1126 308.8283 -88493.9347 -53055.7830 309.0956 -12022.3443 281.1609 455394.3114 51.7180 49.4149 LDB: ============= START OF LOAD BALANCING ============== 19663.3 LDB: ============== END OF LOAD BALANCING =============== 19663.3 SMD 844300 -10.4248 -11.2749 1.26109 0 0 -300.573 PRESSURE: 844300 -11931.8 186.856 -85.7659 186.856 -11134.3 -209.972 -119.103 -189.819 -13333.4 GPRESSURE: 844300 409.557 172.188 -156.417 87.96 847.399 -169.685 -293.521 -158.649 -1212.89 PRESSAVG: 844300 527.266 35.2297 36.5063 35.2297 651.682 -87.244 4.36999 -68.1724 -1231.74 GPRESSAVG: 844300 528.948 23.1457 41.404 39.2465 644.38 -94.3731 0.640328 -58.5662 -1224.03 ENERGY: 844300 6423.2029 12294.0176 5049.5893 248.5276 -113518.2676 1259.9651 4.5778 0.0000 35121.7473 -53116.6401 307.7149 -88238.3874 -52930.5485 309.0414 -12133.1611 14.6892 456481.7172 -17.5988 -16.9020 LDB: ============= START OF LOAD BALANCING ============== 19665.6 LDB: TIME 19665.6 LOAD: AVG 1.55355 MAX 1.61188 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26798 LDB: TIME 19665.6 LOAD: AVG 1.55355 MAX 1.61188 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26798 LDB: ============== END OF LOAD BALANCING =============== 19665.6 SMD 844400 -10.4129 -11.4348 1.24387 0 0 -299.446 PRESSURE: 844400 -11719.3 148.27 161.911 148.27 -11776.5 105.526 127.184 124.959 -13492.4 GPRESSURE: 844400 716.833 -35.8259 174.814 64.6819 365.805 -24.1208 61.0521 -12.737 -1386.75 PRESSAVG: 844400 556.453 1.02164 26.1108 1.02164 572.94 55.4963 -8.0002 72.8877 -1075.05 GPRESSAVG: 844400 549.714 6.17594 36.7057 -3.87377 579.054 53.0076 -8.31997 72.8803 -1076.78 ENERGY: 844400 6440.8577 12179.8670 5067.9243 247.7708 -113556.6919 1384.0672 3.4301 0.0000 35165.1131 -53067.6616 308.0949 -88232.7748 -52886.6422 309.7381 -12329.3888 -101.3701 457082.7752 18.1152 17.3287 SMD 844500 -10.6386 -11.4792 1.37167 0 0 -308.395 PRESSURE: 844500 -12197.4 -57.3052 -30.8772 -57.3052 -11522.7 97.622 -58.0668 119.393 -13006.6 GPRESSURE: 844500 294.753 -43.0595 67.1248 -103.276 548.114 92.3847 -108.341 115.239 -1130.31 PRESSAVG: 844500 612.759 52.8764 62.71 52.8764 598.811 12.706 33.0147 29.923 -1225.92 GPRESSAVG: 844500 613.477 51.3314 58.4153 65.9225 592.706 2.62538 30.8112 32.5288 -1227.72 ENERGY: 844500 6424.7819 12322.9133 5048.9021 250.5007 -113761.7583 1517.3702 2.3564 0.0000 35197.0436 -52997.8900 308.3746 -88194.9336 -52809.9059 309.1748 -12242.1981 -95.8138 457027.1877 -4.7840 -7.1802 SMD 844600 -10.3436 -11.1595 1.53375 0 0 -319.725 PRESSURE: 844600 -11531.2 473.871 -34.3346 473.871 -10895.7 -120.117 -54.2708 -102.151 -13271.3 GPRESSURE: 844600 1032.59 -1.06884 170.35 288.932 1175.63 -46.7147 -33.1264 -22.7841 -1020.4 PRESSAVG: 844600 493.385 57.5402 9.21788 57.5402 590.505 45.0163 -12.4104 63.4755 -1098.76 GPRESSAVG: 844600 495.17 60.4253 9.6851 46.2347 594.253 55.599 4.05652 57.3902 -1090.79 ENERGY: 844600 6403.9209 12327.7797 5081.1266 255.5424 -113809.6482 1503.5322 2.3864 0.0000 35190.5926 -53044.7675 308.3181 -88235.3601 -52854.3024 308.9263 -11899.3967 395.9359 456513.6564 -4.9579 -0.4554 SMD 844700 -10.691 -11.1948 1.54591 0 0 -320.639 PRESSURE: 844700 -12367.7 586.512 142.993 586.512 -11386.7 -15.8454 115.182 -0.970637 -13780.3 GPRESSURE: 844700 159.873 317.542 133.76 386.686 686.811 -28.2173 162.78 -56.9034 -1397.77 PRESSAVG: 844700 422.25 12.5984 64.5576 12.5984 759.258 48.8583 41.7048 66.5478 -1149.92 GPRESSAVG: 844700 422.835 6.2065 60.1053 5.21528 759.699 47.2617 27.7663 67.3972 -1152.01 ENERGY: 844700 6486.0589 12251.3183 5094.2066 239.2598 -113502.0627 1294.1914 3.7787 0.0000 35132.6560 -53000.5931 307.8105 -88133.2491 -52815.1841 309.0300 -12511.5392 -183.6944 457304.2261 10.5294 10.1764 SMD 844800 -10.6807 -10.7331 1.18025 0 0 -295.303 PRESSURE: 844800 -12251.5 -392.058 -234.242 -392.058 -11915.7 185.745 -257.911 203.064 -12882.7 GPRESSURE: 844800 356.702 -311.101 -134.098 -222.462 564.907 85.8135 -5.93229 93.476 -567.873 PRESSAVG: 844800 487.457 -31.6009 160.891 -31.6009 616.472 -41.9604 135.653 -25.0756 -1106.13 GPRESSAVG: 844800 482.043 -25.1998 165.513 -18.6212 619.987 -41.477 128.273 -19.79 -1110.15 ENERGY: 844800 6534.1467 12207.0544 5060.6090 262.6527 -114086.3681 1629.7394 3.9837 0.0000 35312.3445 -53075.8377 309.3848 -88388.1822 -52895.7493 309.3559 -12349.9605 117.9123 456101.4010 -0.7341 -2.7053 SMD 844900 -10.9167 -11.3341 1.16916 0 0 -294.602 PRESSURE: 844900 -11645.6 -235.698 -201.379 -235.698 -11535.6 -39.3341 -224.593 -27.2352 -13629.2 GPRESSURE: 844900 440.967 -6.98347 -66.7342 11.8853 337.133 24.7481 -99.2666 16.648 -1535.17 PRESSAVG: 844900 469.522 -25.4446 60.2193 -25.4446 535.947 39.5468 37.5297 57.7442 -1002.41 GPRESSAVG: 844900 473.227 -25.3978 60.0227 -27.0102 533.781 42.4383 42.4571 59.0313 -1005.46 ENERGY: 844900 6428.9367 12106.0352 5064.2248 249.7820 -113413.7808 1164.3432 4.2990 0.0000 35315.7917 -53080.3683 309.4150 -88396.1601 -52893.4425 309.7048 -12270.1313 -252.3576 457784.3645 1.0195 0.5166 SMD 845000 -10.2257 -11.5005 1.45477 0 0 -314.515 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 845000 -11170.3 -24.3186 234.73 -24.3186 -11305.3 -86.6953 227.287 -82.9461 -13053 GPRESSURE: 845000 557.053 95.5253 36.776 -157.059 524.063 -78.8263 159.574 -161.627 -1076.2 PRESSAVG: 845000 429.481 -14.1042 64.0066 -14.1042 613.43 -37.9776 44.5706 -27.9614 -1035.18 GPRESSAVG: 845000 427.357 -18.2555 54.5077 -12.9363 609.61 -31.3 43.6768 -34.2031 -1036.61 TIMING: 845000 CPU: 19637.4, 0.02326/step Wall: 19637.4, 0.02326/step, 33.3071 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 845000 6379.6342 12226.5526 5070.9165 253.8872 -113425.6554 1197.4081 2.9259 0.0000 35249.1143 -53045.2166 308.8308 -88294.3309 -52859.7829 309.9866 -11842.8371 1.6375 457603.2174 2.5770 0.1199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 845000 WRITING COORDINATES TO DCD FILE AT STEP 845000 WRITING COORDINATES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART VELOCITIES SMD 845100 -10.7318 -11.5347 1.13677 0 0 -292.49 PRESSURE: 845100 -11628.6 82.5821 380.865 82.5821 -11245.6 -58.6095 365.425 -49.0285 -13076.8 GPRESSURE: 845100 376.182 124.84 412.798 72.9685 694.01 -86.2574 366.688 -96.0668 -1048.53 PRESSAVG: 845100 496.218 -10.8649 24.7187 -10.8649 599.303 -2.72099 11.6077 7.7786 -1156.94 GPRESSAVG: 845100 495.125 -8.82104 29.2423 -18.1519 605.732 -2.92719 22.6271 13.0008 -1149.62 ENERGY: 845100 6545.7687 12011.6018 5070.5421 241.6719 -113287.0999 1241.1539 3.0107 0.0000 35061.4530 -53111.8977 307.1866 -88173.3508 -52926.9159 308.4147 -11983.6336 7.2191 458640.1031 -20.4727 -16.2549 SMD 845200 -10.4411 -11.6048 1.34064 0 0 -306.725 PRESSURE: 845200 -11868.5 -82.2872 99.6084 -82.2872 -11727.7 -84.6751 84.362 -83.1629 -13302.4 GPRESSURE: 845200 249.014 -162.177 -0.733598 -149.579 428.936 -31.6614 -189.48 -64.3264 -958.108 PRESSAVG: 845200 469.356 -28.1519 153.944 -28.1519 686.631 -5.91211 137.385 2.35239 -1091.83 GPRESSAVG: 845200 481.704 -30.3611 156.508 -27.1487 691.205 -5.12883 128.899 -2.38828 -1090.07 ENERGY: 845200 6470.6205 12164.6072 5063.2283 261.7053 -113646.5715 1338.8973 2.7371 0.0000 35255.7808 -53088.9951 308.8892 -88344.7759 -52902.6357 308.1192 -12299.5444 -93.3862 457412.0428 21.3849 27.6116 SMD 845300 -10.8926 -11.6181 1.21436 0 0 -298.021 PRESSURE: 845300 -11730.2 -197.916 235 -197.916 -12058.1 -248.352 213.287 -242.74 -13326.4 GPRESSURE: 845300 404.64 -180.005 112.496 -102.157 452.795 -128.486 7.52033 -21.231 -881.876 PRESSAVG: 845300 494.655 -97.1608 80.4081 -97.1608 519.425 -76.004 61.6423 -71.0626 -1001.71 GPRESSAVG: 845300 484.155 -91.4418 84.2692 -84.7818 515.732 -79.0829 60.6542 -59.4057 -1005.74 ENERGY: 845300 6303.1263 12253.3128 5006.7670 245.6836 -113383.2316 1161.6962 2.0869 0.0000 35276.9591 -53133.5996 309.0748 -88410.5587 -52946.9970 309.5392 -12371.5782 -8.1469 457122.9308 4.1223 -1.9502 SMD 845400 -10.4736 -11.8159 1.8012 0 0 -338.863 PRESSURE: 845400 -12307.5 205.19 184.925 205.19 -12389.6 -62.3769 173.398 -68.8641 -13818.9 GPRESSURE: 845400 294.983 86.2496 -15.7564 -2.1779 341.338 -172.683 9.01757 -74.5516 -1239.98 PRESSAVG: 845400 552.024 -46.5752 83.0606 -46.5752 523.992 -96.4118 62.7569 -93.4645 -1141.39 GPRESSAVG: 845400 554.03 -52.6382 72.6136 -54.7945 525.928 -97.7712 60.4918 -99.6362 -1142.95 ENERGY: 845400 6540.6221 12372.4885 5071.3802 253.6931 -113601.8752 1281.6590 1.9953 0.0000 34942.6388 -53137.3982 306.1457 -88080.0370 -52959.5117 308.0697 -12838.6965 -201.2192 457174.7177 -21.7925 -20.9985 SMD 845500 -10.9049 -11.3547 1.63505 0 0 -327.388 PRESSURE: 845500 -11890.9 60.8708 -72.2532 60.8708 -12070 369.091 -103.371 376.877 -13075.8 GPRESSURE: 845500 515.523 156.801 -161.448 -4.56121 315.302 270.218 -73.8202 177.486 -783.459 PRESSAVG: 845500 396.181 -58.1393 50.5264 -58.1393 640.902 85.0443 24.4428 93.7798 -1073.06 GPRESSAVG: 845500 395.29 -60.8152 48.8827 -64.0207 638.057 85.7498 32.8872 90.6904 -1080.48 ENERGY: 845500 6458.2518 12177.6995 5008.3948 271.1552 -113809.7021 1427.7067 2.9651 0.0000 35131.6228 -53331.9061 307.8014 -88463.5289 -53147.1666 308.4438 -12345.5806 15.7885 456594.7487 -11.9925 -15.7104 SMD 845600 -11.0862 -11.2494 1.813 0 0 -339.822 PRESSURE: 845600 -10859.2 -132.11 -308.715 -132.11 -11745.1 -19.2411 -334.503 -11.5091 -12634.5 GPRESSURE: 845600 993.843 -223.26 -196.628 -111.541 685.696 -199.441 -239.132 0.624032 -958.891 PRESSAVG: 845600 533.331 -80.0297 70.5342 -80.0297 434.357 31.6954 41.8441 39.3259 -1002.54 GPRESSAVG: 845600 526.374 -82.2992 74.5525 -60.2352 428.78 20.6186 30.5635 42.8662 -1000 ENERGY: 845600 6307.0504 12078.0955 5094.6930 259.8598 -113579.5032 1346.8519 2.8954 0.0000 35133.0560 -53357.0012 307.8140 -88490.0572 -53172.3211 307.5951 -11746.3029 240.2158 456444.0595 -11.6161 -14.9491 SMD 845700 -10.9167 -11.687 1.47487 0 0 -316.399 PRESSURE: 845700 -11674.2 239.151 -30.3639 239.151 -11839.4 -303.815 -47.4743 -304.992 -13068.9 GPRESSURE: 845700 495.26 117.065 -121.505 95.4516 457.8 -135.843 32.0036 -160.377 -1404.8 PRESSAVG: 845700 512.677 1.04125 -28.7047 1.04125 519.188 -55.5442 -48.8629 -49.0813 -1033.36 GPRESSAVG: 845700 515.654 11.2025 -25.8322 -24.9881 521.545 -50.2074 -37.0873 -50.8577 -1027.08 ENERGY: 845700 6397.4997 12156.7952 5089.2279 226.8562 -113459.7619 1331.1995 2.8450 0.0000 35031.7761 -53223.5622 306.9266 -88255.3383 -53047.0133 307.5370 -12194.1755 -150.5786 457841.6905 -0.4991 3.3724 SMD 845800 -10.7735 -11.1622 1.41266 0 0 -312.145 PRESSURE: 845800 -12157.9 -355.133 240.756 -355.133 -11367.4 78.1579 220.507 97.302 -12947.1 GPRESSURE: 845800 361.718 -118.402 -28.6625 -146.143 567.718 55.4566 -10.0701 23.3737 -1236.21 PRESSAVG: 845800 521.436 -121.781 82.7932 -121.781 453.936 27.9419 65.7376 37.6705 -1013.75 GPRESSAVG: 845800 532.317 -122.952 87.445 -111.817 446.766 27.8292 55.1616 38.5111 -1015.69 ENERGY: 845800 6456.9400 12122.1906 5080.9329 243.3811 -113542.2662 1317.5133 2.8191 0.0000 35146.1568 -53172.3324 307.9288 -88318.4892 -52986.9358 308.7977 -12157.4648 -102.2588 457792.9429 -12.7943 -12.2025 SMD 845900 -10.4446 -11.6433 1.49256 0 0 -317.766 PRESSURE: 845900 -11688.1 -57.2502 164.886 -57.2502 -12025.3 48.2272 150.947 61.3464 -12861.1 GPRESSURE: 845900 673.341 70.9904 -107.775 9.89572 249.261 -150.588 28.9192 14.4825 -954.532 PRESSAVG: 845900 402.256 -139.001 115.259 -139.001 487.592 59.7011 92.7349 80.5276 -1001.93 GPRESSAVG: 845900 398.236 -147.28 108.26 -144.654 490.272 68.5302 103.433 79.2262 -999.78 ENERGY: 845900 6378.2608 12225.7517 5089.0802 262.7176 -113575.4560 1178.1916 2.7174 0.0000 35266.2985 -53172.4383 308.9814 -88438.7368 -52981.5552 308.3741 -12191.4901 -10.6434 457239.6096 -37.3618 -37.0904 SMD 846000 -10.7024 -11.5728 1.20518 0 0 -297.869 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 846000 -12406.8 138.699 30.8035 138.699 -11863.5 85.0654 4.68326 103.447 -13947.7 GPRESSURE: 846000 -264.059 41.9961 -27.4107 25.7123 263.407 20.8969 -45.4225 3.57484 -1734.3 PRESSAVG: 846000 464.234 -116.737 65.6496 -116.737 545.908 53.7497 43.1679 67.8094 -987.898 GPRESSAVG: 846000 459.118 -114.043 67.6281 -118.018 555.913 54.2831 31.5529 70.2981 -993.826 TIMING: 846000 CPU: 19660.6, 0.0231298/step Wall: 19660.6, 0.0231298/step, 33.1142 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 846000 6396.5938 12152.6951 5030.3720 244.5064 -113332.7549 1037.3245 3.3615 0.0000 35229.3409 -53238.5607 308.6576 -88467.9016 -53044.9731 308.7647 -12739.3536 -578.3178 457962.8399 7.4145 7.0684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 846000 WRITING COORDINATES TO DCD FILE AT STEP 846000 WRITING COORDINATES TO RESTART FILE AT STEP 846000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 846000 FINISHED WRITING RESTART VELOCITIES SMD 846100 -10.8339 -11.5416 1.21412 0 0 -298.559 PRESSURE: 846100 -11274.4 -122.137 44.8812 -122.137 -11223.7 -233.785 23.8549 -226.177 -12800 GPRESSURE: 846100 751.16 -84.9891 33.7319 149.421 688.828 -168.86 -42.8829 -131.303 -654.672 PRESSAVG: 846100 441.343 20.5163 17.3986 20.5163 566.38 -39.8857 -5.94388 -24.6459 -1057.04 GPRESSAVG: 846100 440.36 21.6821 19.3766 19.9358 559.561 -48.0969 3.27656 -14.3855 -1050.77 ENERGY: 846100 6431.1589 12084.9357 5078.3258 267.6259 -113392.7701 1223.8599 2.3317 0.0000 35163.1661 -53141.3662 308.0778 -88304.5323 -52956.2208 308.1580 -11766.0350 261.7722 457317.2484 -16.4374 -16.9513 SMD 846200 -10.3342 -11.478 0.922576 0 0 -278.373 PRESSURE: 846200 -12246.2 -342.006 17.1072 -342.006 -11812.4 -370.171 0.40717 -365.863 -13769.5 GPRESSURE: 846200 173.336 -105.231 -133.463 -90.9831 450.869 -135.938 34.1918 -74.3061 -1650.08 PRESSAVG: 846200 563.193 -1.58231 156.854 -1.58231 590.75 -37.2186 136.564 -28.4851 -1125.5 GPRESSAVG: 846200 573.837 -4.17168 149.353 16.3069 586.095 -32.2399 132.005 -32.3514 -1118.44 ENERGY: 846200 6457.2600 12238.3479 5084.6053 252.0079 -113459.9725 1260.6781 2.6908 0.0000 34977.7448 -53186.6378 306.4532 -88164.3826 -53005.8961 307.9765 -12609.3710 -341.9586 457783.2535 9.4815 13.8320 SMD 846300 -10.5679 -11.2936 1.07945 0 0 -289.342 PRESSURE: 846300 -11459.9 -122.976 155.542 -122.976 -11132.5 -338.432 130.592 -331.144 -13070.5 GPRESSURE: 846300 1095.13 50.204 -32.8078 -123.576 1073.31 -192.094 -15.349 -13.7438 -819.649 PRESSAVG: 846300 597.735 -68.3197 76.8231 -68.3197 620.295 -80.0357 56.0649 -74.5753 -1260.6 GPRESSAVG: 846300 598.467 -63.8478 79.4388 -80.1867 626.007 -88.8835 56.009 -77.6694 -1269 ENERGY: 846300 6395.7585 12155.8825 5091.0099 241.3364 -113769.6313 1529.5925 2.9341 0.0000 35192.6892 -53160.4283 308.3365 -88353.1175 -52980.2972 308.7828 -11887.6348 449.5957 457323.1749 -14.1892 -14.8411 SMD 846400 -10.6667 -11.6669 1.52189 0 0 -320.152 PRESSURE: 846400 -12820.9 -45.1838 384.634 -45.1838 -12187.2 -241.934 364.908 -226.061 -13519 GPRESSURE: 846400 -166.982 26.5178 214.78 -73.2754 146.117 -5.56472 100.23 70.7163 -1379.81 PRESSAVG: 846400 539.59 29.8101 121.059 29.8101 551.255 -31.655 94.9169 -21.6303 -990.789 GPRESSAVG: 846400 535.541 37.3252 122.597 24.3867 547.818 -18.4941 93.2851 -11.1664 -995.147 ENERGY: 846400 6599.5504 12212.7716 5051.4561 238.7089 -113500.2917 1199.4899 1.4840 0.0000 34977.4904 -53219.3404 306.4510 -88196.8308 -53042.0755 308.6223 -12842.3429 -466.8907 457824.0938 33.3519 29.4042 SMD 846500 -10.8424 -11.5877 1.36527 0 0 -309.339 PRESSURE: 846500 -11369.5 -206.953 362.549 -206.953 -11722.8 -102.909 342.941 -88.3683 -13973.9 GPRESSURE: 846500 831.829 -186.205 106.65 91.6547 481.645 -23.2146 283.207 -22.1239 -1410.32 PRESSAVG: 846500 564.825 50.8034 72.7764 50.8034 621.295 -43.9907 53.2795 -32.302 -1194.14 GPRESSAVG: 846500 551.605 46.3386 74.5894 59.312 621.457 -56.3019 51.5459 -38.9725 -1185.69 ENERGY: 846500 6389.5077 12224.7261 5114.3791 262.3854 -113591.1783 1359.0792 1.2236 0.0000 34906.7226 -53333.1545 305.8310 -88239.8771 -53147.8569 308.7829 -12355.4142 -32.2834 456842.9584 -2.6747 -4.2102 SMD 846600 -10.9238 -11.5768 1.88566 0 0 -345.565 PRESSURE: 846600 -11761.7 313.312 143.528 313.312 -12047.4 94.1096 122.939 119.235 -13266.9 GPRESSURE: 846600 336.7 171.641 116.247 193.301 238.47 -48.939 84.9654 -10.9504 -1136.07 PRESSAVG: 846600 607.353 65.0515 103.943 65.0515 532.708 46.4818 84.4911 65.9709 -1052.75 GPRESSAVG: 846600 609.703 66.7992 107.62 63.9117 532.787 54.4873 84.2421 61.2469 -1060.41 ENERGY: 846600 6321.8424 12194.5390 5103.4119 251.9167 -113837.1900 1328.0771 2.1084 0.0000 35342.7424 -53292.5521 309.6511 -88635.2945 -53097.8595 308.1661 -12358.6632 -186.9666 455709.4387 29.1036 27.3615 SMD 846700 -10.593 -11.3418 1.75722 0 0 -336.71 PRESSURE: 846700 -11152.2 42.2047 173.443 42.2047 -11554.3 28.1661 158.91 46.6421 -12631.4 GPRESSURE: 846700 773.316 -72.1773 158.586 -72.6075 410.786 -1.99306 152.338 -28.5637 -764.953 PRESSAVG: 846700 643.368 39.3895 62.7741 39.3895 507.156 -12.4362 45.6422 8.48261 -1129.48 GPRESSAVG: 846700 651.178 38.0051 62.7214 41.2152 504.743 -3.62579 51.3591 2.34502 -1136.19 ENERGY: 846700 6374.7643 12295.9694 5104.4872 250.2117 -113699.9777 1431.3835 1.4975 0.0000 35049.5450 -53192.1191 307.0823 -88241.6641 -53011.2531 309.0835 -11779.2942 139.7162 455902.7652 7.0156 6.5772 SMD 846800 -10.4961 -11.3966 1.83498 0 0 -342.183 PRESSURE: 846800 -11291.6 94.6728 303.894 94.6728 -11847.4 147.132 290.594 163.402 -13030.3 GPRESSURE: 846800 588.142 62.6617 223.144 18.2092 225.421 49.4213 168.616 -51.6969 -1285.08 PRESSAVG: 846800 709.006 24.9037 146.697 24.9037 373.861 -0.305582 131.378 16.9372 -1089.76 GPRESSAVG: 846800 713.6 27.2062 137.378 21.1256 382.11 -9.47078 129.18 24.9812 -1078.61 ENERGY: 846800 6306.9620 12186.0384 4998.8719 241.8833 -113741.0377 1348.6859 2.2854 0.0000 35434.2763 -53222.0345 310.4531 -88656.3108 -53040.0965 308.8175 -12056.4472 -157.1735 455700.2032 -2.2982 5.7012 SMD 846900 -10.6457 -11.3703 1.7442 0 0 -335.945 PRESSURE: 846900 -11680.2 -14.8911 -482.277 -14.8911 -11935.5 -44.0277 -484.554 -31.6718 -13507.1 GPRESSURE: 846900 401.57 9.9102 -278.688 -37.9688 282.394 75.0578 -351.575 47.8772 -1401.3 PRESSAVG: 846900 557.849 97.1829 3.92927 97.1829 391.017 -20.8088 -0.403703 -8.1998 -1030.29 GPRESSAVG: 846900 557.313 102.686 5.22743 87.2526 395.846 -23.4276 -7.9778 -14.2746 -1035.82 ENERGY: 846900 6317.3530 12181.6730 5110.7887 234.4778 -113472.0896 1275.5254 0.6496 0.0000 35095.8937 -53255.7284 307.4884 -88351.6221 -53071.9185 308.9350 -12374.2828 -239.1130 457069.9205 -27.1396 -27.5545 SMD 847000 -10.7251 -11.5419 1.81202 0 0 -340.727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 847000 -11911.7 308.878 195.153 308.878 -12109.4 -137.607 197.696 -126.164 -13581.4 GPRESSURE: 847000 577.822 58.3964 154.751 59.6521 608.476 -99.4183 399.498 112.683 -1368.89 PRESSAVG: 847000 707.849 12.2165 87.7389 12.2165 401.635 -14.9077 86.1736 -2.68902 -1156.48 GPRESSAVG: 847000 709.575 -10.4588 90.7069 19.1728 399.049 -17.9127 82.9852 2.25725 -1153.17 TIMING: 847000 CPU: 19683.8, 0.0232493/step Wall: 19683.8, 0.0232493/step, 33.2788 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 847000 6399.7063 12289.6965 5083.3318 235.6582 -113590.1829 1249.7077 0.6393 0.0000 35053.7222 -53277.7209 307.1189 -88331.4431 -53087.5333 308.0848 -12534.1550 -60.8643 455510.8180 -15.6656 -14.8471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 847000 WRITING COORDINATES TO DCD FILE AT STEP 847000 WRITING COORDINATES TO RESTART FILE AT STEP 847000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 847000 FINISHED WRITING RESTART VELOCITIES SMD 847100 -10.4807 -11.0755 2.1251 0 0 -362.548 PRESSURE: 847100 -11677.4 245.955 -91.8158 245.955 -11788.1 120.136 -96.0694 133.211 -13117.3 GPRESSURE: 847100 588.842 228.566 -25.1022 149.523 684.243 66.182 -78.2697 -6.48535 -1215.33 PRESSAVG: 847100 748.841 117.646 181.433 117.646 476.771 18.4912 182.11 31.0507 -1237.7 GPRESSAVG: 847100 738.693 124.549 186.564 119.261 468.544 17.4391 180.857 28.8939 -1232.17 ENERGY: 847100 6404.3694 12209.4116 5021.7893 236.5336 -113141.8908 1012.0967 0.5826 0.0000 35088.4294 -53168.6782 307.4230 -88257.1076 -52982.6513 307.4805 -12194.2779 19.2526 456138.5865 -4.0307 -8.3121 SMD 847200 -10.0288 -11.0012 2.09554 0 0 -360.564 PRESSURE: 847200 -11747 98.4886 -22.9845 98.4886 -11774.2 261.868 -31.1181 271.396 -13137.8 GPRESSURE: 847200 468.451 97.5653 63.6844 299.515 433.596 61.1696 148.9 125.565 -1126.02 PRESSAVG: 847200 600.99 228.918 -27.0657 228.918 398.037 -37.0952 -30.7875 -27.4125 -1072.47 GPRESSAVG: 847200 596.378 229.397 -41.7929 228.765 397.569 -30.0298 -14.7051 -33.6867 -1077.8 ENERGY: 847200 6356.6244 12075.7895 5061.4819 243.7996 -113298.8219 1182.7407 0.8012 0.0000 35255.5991 -53121.9855 308.8876 -88377.5845 -52930.5434 308.2290 -12219.6716 -74.6570 456522.7531 -24.4806 -27.9513 SMD 847300 -10.5395 -10.9954 1.75896 0 0 -337.248 PRESSURE: 847300 -11601.6 2.22293 521.496 2.22293 -12020.4 113.461 516.773 121.565 -13165.9 GPRESSURE: 847300 454.274 -20.8679 528.632 119.937 275.496 79.9341 341.644 59.1704 -1101.49 PRESSAVG: 847300 647.538 76.318 156.355 76.318 484.859 -107.408 146.515 -96.0947 -1048.59 GPRESSAVG: 847300 645.872 83.1626 163.824 70.7838 494.531 -106.514 134.699 -80.476 -1047.89 ENERGY: 847300 6415.6487 12338.1739 5121.2150 250.9173 -113201.8164 1020.7421 1.7303 0.0000 35013.8885 -53039.5007 306.7699 -88053.3891 -52855.6528 308.3927 -12262.6200 -123.9050 456470.0092 27.9371 30.8360 SMD 847400 -11.0324 -11.1224 1.59843 0 0 -326.164 PRESSURE: 847400 -11438.9 -16.2663 92.2542 -16.2663 -12215.1 32.0148 85.7767 35.9907 -13765.8 GPRESSURE: 847400 469.564 68.9458 10.5184 12.8043 306.7 165.566 238.57 131.145 -1500.42 PRESSAVG: 847400 579.094 56.42 81.9281 56.42 495.268 -78.7436 76.2356 -73.2328 -1204.11 GPRESSAVG: 847400 590.586 42.0681 86.5964 69.7377 487.71 -79.4802 72.8194 -87.4484 -1207.33 ENERGY: 847400 6497.1723 12355.5158 5086.8381 238.9738 -113932.1030 1395.9328 2.1944 0.0000 35270.6210 -53084.8548 309.0192 -88355.4758 -52903.4678 309.1205 -12473.2905 -241.3859 454677.9663 -43.2501 -43.0111 SMD 847500 -10.8975 -10.7479 1.7505 0 0 -336.799 PRESSURE: 847500 -11369.8 72.1477 360.716 72.1477 -11778.6 -213.3 349.845 -214.004 -13593.5 GPRESSURE: 847500 567.231 -49.1047 112.713 -69.6637 461.378 -178.43 308.68 5.04721 -1367.63 PRESSAVG: 847500 680.724 44.3816 73.9163 44.3816 552.792 -35.9059 64.8375 -33.7897 -1143.81 GPRESSAVG: 847500 682.642 45.7066 67.1906 31.1507 546.461 -30.9366 69.4765 -30.475 -1139.86 ENERGY: 847500 6419.0725 12232.6865 5072.0284 256.9766 -113239.6490 873.8246 1.9392 0.0000 35248.6839 -53134.4374 308.8270 -88383.1213 -52944.4940 309.4786 -12247.2933 -113.0070 455743.0416 29.9017 29.7466 SMD 847600 -10.9822 -10.8965 1.55782 0 0 -323.481 PRESSURE: 847600 -11833.9 142.066 517.288 142.066 -11992.9 -55.5397 505.235 -49.6816 -13492.2 GPRESSURE: 847600 348.158 218.928 269.643 31.9548 119.161 -74.6272 476.469 103.053 -1209.62 PRESSAVG: 847600 595.805 61.6371 75.6877 61.6371 553.993 -18.9587 61.7617 -19.4432 -1167.51 GPRESSAVG: 847600 600.017 59.5102 78.2791 66.6365 558.38 -32.7013 65.9731 -16.7534 -1170.19 ENERGY: 847600 6395.7833 12271.9096 5022.9260 231.8485 -113363.9929 1025.8006 1.0580 0.0000 35249.1229 -53165.5439 308.8309 -88414.6669 -52980.3468 309.1493 -12439.6629 -247.4349 455387.8491 -5.9037 -3.9294 SMD 847700 -10.4824 -11.2329 1.82563 0 0 -342.158 PRESSURE: 847700 -12119.9 -114.681 138.324 -114.681 -11617.5 -168.342 132.591 -162.423 -12910.3 GPRESSURE: 847700 534.568 34.684 135.931 -83.6316 618.396 4.9975 193.325 6.82348 -928.857 PRESSAVG: 847700 573.543 27.545 71.1771 27.545 592.78 -105.634 60.5909 -98.5298 -1128.47 GPRESSAVG: 847700 569.495 43.0331 77.8878 34.4824 591.38 -94.0733 55.923 -100.907 -1126.17 ENERGY: 847700 6472.9279 12213.5139 5088.3996 255.7864 -113410.2013 1188.5639 0.4351 0.0000 34917.1588 -53273.4157 305.9224 -88190.5745 -53093.7330 307.6954 -12215.9062 74.7023 456304.0906 12.6182 11.5696 SMD 847800 -10.4103 -11.3705 1.80894 0 0 -341.068 PRESSURE: 847800 -11778.2 169.471 368.424 169.471 -11675.4 184.899 356.861 198.018 -13192 GPRESSURE: 847800 876.459 147.562 303.961 323.827 486.966 127.06 323.366 426.682 -1105.65 PRESSAVG: 847800 561.134 119.855 62.0173 119.855 535.004 -9.61398 58.9107 -2.04976 -1086.09 GPRESSAVG: 847800 563.09 116.079 55.1445 109.67 533.337 -5.54023 61.5081 0.650315 -1089.76 ENERGY: 847800 6519.2317 12291.6630 5062.8539 251.7824 -113823.9846 1400.9946 1.6936 0.0000 35043.1204 -53252.6451 307.0260 -88295.7655 -53076.5498 308.5371 -12215.2209 85.9245 454932.5617 3.3483 2.2222 SMD 847900 -10.7221 -10.9217 1.71001 0 0 -334.264 PRESSURE: 847900 -11299.8 216.131 88.3771 216.131 -11512.3 282.405 77.3067 292.475 -13053.4 GPRESSURE: 847900 778.962 391.919 178.655 184.854 587.385 211.497 25.2909 206.122 -1139.72 PRESSAVG: 847900 529.965 125.731 38.0417 125.731 654.297 -8.08163 29.1491 1.90458 -1200.52 GPRESSAVG: 847900 523.433 121.313 43.3615 129.703 650.211 -19.7321 28.9928 -0.190373 -1194.82 ENERGY: 847900 6355.9399 12268.6325 5144.1979 246.2147 -113525.9514 1326.1751 0.9226 0.0000 34891.8489 -53292.0199 305.7007 -88183.8688 -53108.7485 308.2629 -11955.1663 75.5411 454978.8362 -5.4177 -7.0594 SMD 848000 -10.1265 -11.0272 1.83519 0 0 -343.031 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 848000 -11079.1 516.603 -491.48 516.603 -11256.9 -45.1992 -505.448 -34.2822 -13206.4 GPRESSURE: 848000 993.887 211.996 -282.004 97.5346 1011.74 1.4861 -211.213 -0.940019 -979.67 PRESSAVG: 848000 521.957 141.593 3.84211 141.593 580.625 31.8039 -10.4185 42.0971 -1064.25 GPRESSAVG: 848000 516.736 131.18 2.30735 146.855 595.504 36.5771 -0.853109 37.92 -1074.39 TIMING: 848000 CPU: 19707, 0.0231485/step Wall: 19707, 0.0231485/step, 33.1281 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 848000 6337.2395 12284.6559 5063.3349 274.0236 -113536.4364 1188.0280 1.0547 0.0000 35078.1948 -53309.9049 307.3333 -88388.0997 -53123.9293 307.5214 -11847.4386 341.9857 454312.7042 12.7758 12.6182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 848000 WRITING COORDINATES TO DCD FILE AT STEP 848000 WRITING COORDINATES TO RESTART FILE AT STEP 848000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 848000 FINISHED WRITING RESTART VELOCITIES SMD 848100 -10.7475 -11.248 1.55132 0 0 -323.378 PRESSURE: 848100 -11886.7 224.107 -218.813 224.107 -11887.2 63.938 -225.059 76.633 -13619.6 GPRESSURE: 848100 495.14 -6.17616 -28.4021 -160.849 670.91 -51.1653 119.613 -28.2752 -1376.67 PRESSAVG: 848100 537.494 121.682 2.55921 121.682 651.757 -51.2769 -3.21076 -41.4703 -1213.6 GPRESSAVG: 848100 547.552 129.607 7.4715 119.11 648.05 -51.5946 -9.75572 -31.3484 -1207.99 ENERGY: 848100 6368.9787 12180.3685 5137.8371 234.8015 -113496.2280 1344.2686 1.2012 0.0000 34969.0048 -53259.7676 306.3767 -88228.7724 -53073.3685 307.1814 -12464.4668 -70.2070 455461.0016 -8.1177 -4.1297 SMD 848200 -10.5685 -10.8731 1.65791 0 0 -330.853 PRESSURE: 848200 -11251.6 196.543 165.135 196.543 -11576.3 22.8162 154.401 25.4723 -13259.7 GPRESSURE: 848200 732.73 -143.425 182.254 0.0339424 779.012 -90.5039 275.869 -194.837 -1274.79 PRESSAVG: 848200 540.049 131.685 76.9741 131.685 673.214 38.1338 71.9769 45.3474 -1196.24 GPRESSAVG: 848200 536.385 125.559 72.7887 137.187 670.578 43.1809 69.2509 38.4712 -1193.95 ENERGY: 848200 6422.0847 12281.4026 5072.0442 258.7923 -113571.7052 1243.3224 1.0835 0.0000 35040.8775 -53252.0979 307.0064 -88292.9754 -53070.6919 307.2901 -12029.1718 78.9828 456321.8564 5.6750 4.3370 LDB: ============= START OF LOAD BALANCING ============== 19756 LDB: ============== END OF LOAD BALANCING =============== 19756 SMD 848300 -10.4135 -11.0514 1.58672 0 0 -325.976 PRESSURE: 848300 -11099.1 491.92 113.533 491.92 -12278.9 101.734 94.8012 106.632 -13538.5 GPRESSURE: 848300 1201.3 339.389 225.995 208.146 597.389 245.619 222.058 126.024 -1167.21 PRESSAVG: 848300 660.882 91.2623 66.6714 91.2623 548.698 -85.4412 49.8702 -82.5111 -1221.92 GPRESSAVG: 848300 660.761 101.275 62.1945 92.361 551.313 -85.1274 48.0553 -77.1114 -1219.86 ENERGY: 848300 6369.3037 12350.1044 5071.7467 270.0090 -113898.0595 1533.3443 1.3453 0.0000 35071.5469 -53230.6591 307.2751 -88302.2060 -53045.1839 308.2064 -12305.4740 210.4934 454569.8215 -4.1124 -2.5956 LDB: ============= START OF LOAD BALANCING ============== 19758.3 LDB: TIME 19758.3 LOAD: AVG 1.53505 MAX 1.57767 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25443 LDB: TIME 19758.3 LOAD: AVG 1.53505 MAX 1.57767 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25443 LDB: ============== END OF LOAD BALANCING =============== 19758.3 SMD 848400 -10.5248 -11.2813 1.63532 0 0 -329.422 PRESSURE: 848400 -12082.5 302.808 -266.559 302.808 -11801.8 -200.04 -276.702 -199.379 -13372.9 GPRESSURE: 848400 292.897 303.841 -320.913 153.702 701.096 -182.878 -134.285 -161.972 -1133.6 PRESSAVG: 848400 554.921 145.059 27.7832 145.059 764.363 -59.8054 11.8458 -56.5392 -1155.47 GPRESSAVG: 848400 558.318 152.411 25.387 133.476 754.938 -59.6205 23.9758 -66.3318 -1157.4 ENERGY: 848400 6403.2341 12228.1192 5097.8979 242.8405 -113334.5587 1119.7958 1.1954 0.0000 34955.5528 -53285.9230 306.2588 -88241.4758 -53094.5778 308.3263 -12419.0539 -46.5365 456925.9873 54.6048 51.9518 SMD 848500 -10.5355 -11.2442 1.59072 0 0 -326.393 PRESSURE: 848500 -11773.4 354.082 65.3079 354.082 -11574.8 7.10795 57.8399 8.47164 -13631.9 GPRESSURE: 848500 480.604 364.606 164.586 349.942 616.425 -130.827 -1.90838 -15.3539 -1480.91 PRESSAVG: 848500 477.766 76.7175 28.6196 76.7175 723.793 -48.2456 21.8619 -49.4078 -1249.06 GPRESSAVG: 848500 473.768 70.6567 44.0158 86.9643 718.765 -49.1848 4.67684 -41.8034 -1252.42 ENERGY: 848500 6360.7128 12165.0456 5053.5934 239.6903 -113671.7739 1371.7400 0.8503 0.0000 35119.5758 -53360.5656 307.6959 -88480.1414 -53178.0051 307.5066 -12326.7054 -127.9597 456700.8886 -15.8328 -19.9607 SMD 848600 -10.9097 -11.2328 1.52578 0 0 -321.951 PRESSURE: 848600 -11496.7 -46.4797 134.297 -46.4797 -11917.6 -51.8112 126.057 -48.206 -13267.2 GPRESSURE: 848600 644.806 87.3715 443.491 -57.6853 530.638 -250.46 288.559 -54.4812 -974.73 PRESSAVG: 848600 546.591 -21.4417 121.45 -21.4417 649.386 -3.47557 113.992 -3.38535 -1192.56 GPRESSAVG: 848600 550.089 -25.5701 112.193 -27.4402 651.628 -7.28748 122.144 -13.4798 -1188.21 ENERGY: 848600 6379.6881 12288.7542 5102.6088 236.8636 -113799.8570 1532.3021 0.8254 0.0000 34986.2090 -53272.6059 306.5274 -88258.8149 -53089.1300 307.6728 -12227.1709 66.9048 456108.0759 1.1389 4.5038 SMD 848700 -10.5168 -11.4864 1.47405 0 0 -318.426 PRESSURE: 848700 -11680.7 -346.719 57.9873 -346.719 -11662.1 57.006 44.6699 60.6589 -13487.8 GPRESSURE: 848700 609.092 -101.088 197.872 -228.944 525.603 -146.998 -10.4405 -190.698 -1410.47 PRESSAVG: 848700 572.982 41.3053 88.9455 41.3053 654.311 41.9547 77.059 44.8256 -1172.13 GPRESSAVG: 848700 570.131 49.7406 99.5365 36.0143 648.353 48.2032 72.9676 38.9128 -1173.7 ENERGY: 848700 6366.8097 12100.9656 5059.9765 239.2293 -113593.5085 1239.5172 1.4100 0.0000 35273.7628 -53311.8374 309.0468 -88585.6002 -53127.4316 307.7292 -12276.8465 -91.9260 456863.2158 18.3888 14.9279 SMD 848800 -10.3659 -11.1001 1.38589 0 0 -312.37 PRESSURE: 848800 -11539.4 -106.44 -92.2758 -106.44 -11520.1 -18.9807 -105.994 -15.8114 -12824.2 GPRESSURE: 848800 814.623 -73.8108 -73.6961 108.651 491.291 -8.13144 -104.361 -118.35 -1013.43 PRESSAVG: 848800 485.511 -59.6639 148.182 -59.6639 674.163 13.6024 136.296 15.033 -1242.93 GPRESSAVG: 848800 488.383 -58.9032 134.066 -51.6198 683.186 7.62708 140.708 23.8993 -1250.76 ENERGY: 848800 6367.8136 12217.8193 5087.5122 233.3465 -113475.2554 1251.0140 1.6124 0.0000 34966.0801 -53350.0575 306.3510 -88316.1376 -53169.4041 308.1571 -11961.2394 97.4949 457020.8539 -27.7512 -26.3984 SMD 848900 -10.6914 -10.6591 1.65133 0 0 -330.882 PRESSURE: 848900 -11650.2 -270.333 121.03 -270.333 -12127.5 -190.811 108.774 -186.47 -14102.1 GPRESSURE: 848900 299.55 -91.7923 235.798 -275.907 -95.1338 -100.319 395.056 -26.7386 -1956.47 PRESSAVG: 848900 605.401 -21.5199 82.4835 -21.5199 537.843 52.3846 67.2797 57.8232 -1084.81 GPRESSAVG: 848900 608.285 -32.9824 88.8991 -20.9992 531.612 53.3945 67.9686 60.5599 -1079.65 ENERGY: 848900 6589.3703 12233.5837 5051.1985 261.3760 -113446.0153 1026.5857 1.0056 0.0000 34946.1762 -53336.7193 306.1767 -88282.8955 -53158.5110 307.1025 -12626.6063 -584.0192 457446.8193 19.4773 20.0834 SMD 849000 -10.7237 -10.9942 1.53178 0 0 -322.645 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 849000 -11993.9 -108.065 110.08 -108.065 -11440 -122.961 99.938 -104.658 -13358.4 GPRESSURE: 849000 307.4 51.6409 98.4327 34.2165 632.569 -128.891 -24.2479 -20.5166 -1259.75 PRESSAVG: 849000 711.219 -34.2797 25.2762 -34.2797 625.583 -21.1797 16.1327 -7.12146 -1263.46 GPRESSAVG: 849000 713.851 -39.4476 28.1687 -37.7103 635.962 -16.9313 14.464 -12.9761 -1258.56 TIMING: 849000 CPU: 19730.1, 0.0231593/step Wall: 19730.1, 0.0231593/step, 33.1372 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 849000 6473.9589 12176.6060 5014.7832 244.7969 -113676.8688 1364.0532 1.2045 0.0000 35176.8190 -53224.6471 308.1974 -88401.4661 -53041.8445 307.5450 -12264.0881 -106.5947 455037.5288 24.4459 30.4179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 849000 WRITING COORDINATES TO DCD FILE AT STEP 849000 WRITING COORDINATES TO RESTART FILE AT STEP 849000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 849000 FINISHED WRITING RESTART VELOCITIES SMD 849100 -10.641 -11.5257 1.26104 0 0 -303.904 PRESSURE: 849100 -11238.8 -103.059 225.285 -103.059 -11365.5 -18.9757 221.952 -6.06533 -13165.1 GPRESSURE: 849100 1094.87 -136.529 172.533 51.1 858.813 50.8029 142.103 -84.8599 -1036.8 PRESSAVG: 849100 652.999 -59.8194 40.6069 -59.8194 616.613 95.037 34.3894 109.911 -1219.96 GPRESSAVG: 849100 645.567 -50.3871 41.0775 -51.4101 613.933 93.0402 29.0008 115.363 -1219.8 ENERGY: 849100 6265.9368 12276.6955 5084.8325 245.9769 -113622.0878 1243.8716 0.5529 0.0000 35248.3849 -53255.8368 308.8244 -88504.2217 -53064.9105 308.2585 -11923.1191 305.6291 455567.8501 16.5508 13.2351 SMD 849200 -10.1148 -10.8983 1.35409 0 0 -310.438 PRESSURE: 849200 -11498 -52.6201 36.2964 -52.6201 -11724.3 9.63874 28.7642 26.9857 -13521.2 GPRESSURE: 849200 792.684 -134.219 157.507 -206.962 239.594 131.117 78.3931 -74.0663 -1369.77 PRESSAVG: 849200 663.804 -37.257 7.4278 -37.257 510.424 78.5827 2.48396 92.549 -1187.5 GPRESSAVG: 849200 674.161 -27.1459 1.81268 -44.4827 505.849 76.1474 8.02955 89.9278 -1192.91 ENERGY: 849200 6413.5570 12163.2380 5099.4977 261.1058 -113573.1088 1379.3093 1.3589 0.0000 35174.2285 -53080.8136 308.1747 -88255.0421 -52890.1027 309.1034 -12247.8271 -112.4987 455944.7304 -4.4240 -4.3004 SMD 849300 -10.0388 -10.9752 1.04064 0 0 -288.73 PRESSURE: 849300 -11525.1 174.668 198.995 174.668 -11724.1 -306.449 200.604 -305.093 -13253.4 GPRESSURE: 849300 577.192 149.535 60.4251 95.5677 554.544 -403.983 423.384 -226.911 -1151.04 PRESSAVG: 849300 666.623 116.578 71.6825 116.578 557.987 -32.5771 67.8221 -22.7109 -1222.68 GPRESSAVG: 849300 659.329 112.603 68.5466 91.6001 564.933 -43.1714 60.449 -17.1222 -1224.33 ENERGY: 849300 6376.1025 12425.8992 5060.0801 226.6595 -113656.0072 1444.9030 0.9838 0.0000 35059.4940 -53061.8853 307.1695 -88121.3792 -52876.5223 309.1800 -12167.5063 -6.4334 456488.0101 0.6446 -0.0234 SMD 849400 -10.3591 -11.2352 0.974117 0 0 -284.177 PRESSURE: 849400 -11761.5 201.586 230.415 201.586 -12024.9 -54.5096 240.012 -50.8129 -13600.9 GPRESSURE: 849400 418.524 174.941 143.364 22.2925 382.997 -109.354 311.499 -67.6891 -1201.9 PRESSAVG: 849400 627.117 97.9132 85.8788 97.9132 548.606 78.1741 92.0722 80.6962 -1274.29 GPRESSAVG: 849400 631.588 95.5586 87.5411 118.608 545.893 87.5774 109.762 81.3611 -1274.82 ENERGY: 849400 6288.5064 12192.0503 5100.8439 248.2355 -113203.6080 1126.6063 1.3369 0.0000 35221.3646 -53024.6642 308.5877 -88246.0288 -52844.1533 308.7271 -12462.4401 -133.4610 457598.5506 -32.8547 -32.4447 SMD 849500 -10.1933 -10.9933 1.32137 0 0 -308.374 PRESSURE: 849500 -11434.2 -192.519 118.172 -192.519 -11793.3 182.797 109.783 197.392 -13440.7 GPRESSURE: 849500 496.06 0.464532 -115.705 -11.4879 508.767 152.712 50.0204 14.0368 -998.022 PRESSAVG: 849500 639.682 52.8524 98.1072 52.8524 524.112 -14.4778 102.139 -9.24097 -1138.42 GPRESSAVG: 849500 630.451 62.8188 99.5452 62.6806 527.777 -14.9594 93.9886 -15.2932 -1133.97 ENERGY: 849500 6409.1492 12261.4371 5155.0564 260.6105 -113741.9842 1394.5675 1.3446 0.0000 35294.0877 -52965.7312 309.2248 -88259.8189 -52786.5370 308.4292 -12222.7186 2.2683 456414.3375 8.4570 8.0870 SMD 849600 -10.325 -11.4019 1.60652 0 0 -328.255 PRESSURE: 849600 -11725.4 357.98 19.4516 357.98 -11759.1 -231.601 8.44974 -228.35 -13866.2 GPRESSURE: 849600 304.066 296.624 -55.753 513.522 418.327 -50.1517 -131.659 6.15134 -1376.94 PRESSAVG: 849600 615 140.589 60.6339 140.589 524.123 29.5938 48.3838 37.6112 -1107.84 GPRESSAVG: 849600 608.982 116.996 59.9369 139.382 521.784 33.8262 44.8821 32.7001 -1104.45 ENERGY: 849600 6344.5609 12384.3328 5113.0161 250.4684 -113284.2296 1060.7420 1.4073 0.0000 35238.2673 -52891.4349 308.7358 -88129.7022 -52707.5151 309.6325 -12450.2322 -218.1816 457552.8652 10.4290 8.7716 SMD 849700 -10.465 -11.2601 1.78315 0 0 -340.596 PRESSURE: 849700 -11540.1 -45.5662 241.817 -45.5662 -11546.7 -190.402 223.959 -176.464 -13227.6 GPRESSURE: 849700 600.761 45.9631 244.562 -68.4876 873.987 44.3212 209.159 51.3471 -988.75 PRESSAVG: 849700 614.206 95.1945 15.5582 95.1945 542.713 47.1719 -1.38967 58.0992 -1161.79 GPRESSAVG: 849700 622.38 108.867 13.3642 85.8083 538.128 49.3924 -1.69033 55.7798 -1166.07 ENERGY: 849700 6360.2448 12196.7612 5087.0602 248.1894 -113440.0184 1267.6286 2.1997 0.0000 35307.4003 -52970.5341 309.3415 -88277.9344 -52777.0424 309.4046 -12104.8316 161.9993 456746.0206 -1.6219 -1.8535 SMD 849800 -10.5433 -11.3857 1.99813 0 0 -355.602 PRESSURE: 849800 -11169.7 -181.636 277.02 -181.636 -11764.3 265.543 262.299 273.785 -13096.6 GPRESSURE: 849800 810.971 -83.9312 155.44 -208.429 638.074 138.828 119.619 473.316 -802.116 PRESSAVG: 849800 579.603 80.9971 162.313 80.9971 546.098 13.6537 149.083 22.1318 -1139.63 GPRESSAVG: 849800 579.24 87.9463 159.713 81.8918 549.214 14.1539 142.853 30.6211 -1141.5 ENERGY: 849800 6301.8543 12195.0349 5061.6816 230.7598 -113309.7107 1115.7327 3.3256 0.0000 35333.0006 -53068.3212 309.5658 -88401.3217 -52882.6735 308.8674 -12010.1728 215.6430 456423.7487 -4.6414 -4.3488 SMD 849900 -10.8442 -11.4322 1.6634 0 0 -332.415 PRESSURE: 849900 -11630.4 -118.142 375.692 -118.142 -12007.2 221.593 365.058 220.527 -13930.4 GPRESSURE: 849900 647.967 -209.132 210.737 41.0724 341.501 -18.1191 230.774 -46.6546 -1694.56 PRESSAVG: 849900 661.727 40.1313 96.0866 40.1313 564.76 12.3315 84.8436 14.8 -1260.15 GPRESSAVG: 849900 660.159 26.4149 104.593 42.2725 567.184 4.67292 88.409 15.2983 -1260.74 ENERGY: 849900 6353.0115 12320.1165 5163.1152 245.9222 -113562.3613 1198.0510 3.8552 0.0000 35162.8227 -53115.4670 308.0748 -88278.2897 -52937.9244 308.8624 -12522.6330 -235.0312 456191.3520 -11.2223 -11.1334 SMDTITLE: TS CURRENT_POSITION FORCE SMD 850000 -10.4811 -11.6597 1.60516 0 0 -328.438 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 850000 -11289.8 -183.429 -78.2867 -183.429 -11938.6 147.925 -85.461 134.815 -13201.2 GPRESSURE: 850000 621.29 -111.283 -47.3998 -147.317 415.203 16.8438 -149.068 -51.6892 -1116.44 PRESSAVG: 850000 656.105 -31.0315 103.566 -31.0315 714.178 23.8921 94.9372 18.4699 -1292.81 GPRESSAVG: 850000 656.626 -23.2806 91.8447 -24.2229 711.853 27.9961 101.386 16.1515 -1302.44 TIMING: 850000 CPU: 19753.4, 0.0232604/step Wall: 19753.4, 0.0232604/step, 33.2753 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850000 6362.6676 12253.6720 5133.8071 239.8680 -113522.5965 1347.3033 2.2508 0.0000 35138.4048 -53044.6230 307.8608 -88183.0278 -52859.1276 308.6456 -12143.2002 -26.6473 456133.0739 25.8235 22.0117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 850000 WRITING COORDINATES TO DCD FILE AT STEP 850000 WRITING COORDINATES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART VELOCITIES SMD 850100 -10.5899 -11.659 1.5333 0 0 -323.515 PRESSURE: 850100 -11023 -400.632 95.874 -400.632 -10935 -219.367 98.0554 -220.607 -13212.4 GPRESSURE: 850100 831.755 -153.312 156.373 -289.218 1063.9 -106.641 54.5775 -206.837 -1034.13 PRESSAVG: 850100 726.09 -58.3428 162.345 -58.3428 605.644 24.0772 155.53 19.3975 -1299.2 GPRESSAVG: 850100 723.966 -60.3075 168.348 -63.3186 596.953 24.1246 148.894 20.8104 -1290.54 ENERGY: 850100 6423.8848 12238.3651 5066.5215 239.9823 -113350.4262 1224.3895 0.9549 0.0000 35254.9486 -52901.3795 308.8819 -88156.3281 -52721.2337 309.4533 -11723.4457 287.1757 456766.8158 10.8462 10.1259 SMD 850200 -10.2633 -11.4189 1.68926 0 0 -334.421 PRESSURE: 850200 -11571.2 0.670457 360.677 0.670457 -11289 -186.687 355.306 -195.465 -13983.3 GPRESSURE: 850200 645.494 50.2006 257.797 123.522 774.032 -54.5228 367.085 -97.5765 -1650.14 PRESSAVG: 850200 745.784 13.8518 144.347 13.8518 699.795 52.9528 138.876 53.7497 -1435.45 GPRESSAVG: 850200 745.455 19.1004 138.752 15.5645 708.914 48.0295 141.838 48.8936 -1433.66 ENERGY: 850200 6456.4596 12200.2691 5079.7938 243.3042 -113667.0269 1458.1146 1.2942 0.0000 35283.3561 -52944.4352 309.1308 -88227.7914 -52761.9491 309.7245 -12281.1933 -76.8715 456070.9079 3.3762 6.9017 SMD 850300 -10.5079 -11.6424 1.59015 0 0 -327.604 PRESSURE: 850300 -11959.5 -255.427 310.521 -255.427 -11541.6 280.953 301.997 270.92 -14040.4 GPRESSURE: 850300 155.831 59.1281 333.296 -34.0051 474.443 273.39 256.066 111.615 -1656.73 PRESSAVG: 850300 647.728 47.9461 154.957 47.9461 736.544 81.5977 146.333 72.4134 -1373.55 GPRESSAVG: 850300 656.869 46.6553 157.383 48.6487 726.655 80.9966 144.161 81.5427 -1364.56 ENERGY: 850300 6406.0367 12252.7223 5086.4991 248.0133 -113384.2550 1196.3753 2.0759 0.0000 35147.0829 -53045.4494 307.9369 -88192.5323 -52863.1825 309.3655 -12513.8450 -342.1518 456910.2718 3.5743 6.3217 SMD 850400 -10.2984 -11.4318 1.35303 0 0 -311.199 PRESSURE: 850400 -11444.2 -338.544 176.082 -338.544 -11292.6 65.6296 163.987 58.0319 -13298.5 GPRESSURE: 850400 728.071 146.316 218.089 -27.384 723.817 25.0326 62.9823 -125.762 -1004.23 PRESSAVG: 850400 581.238 -16.0579 129.493 -16.0579 767.609 -72.7566 116.695 -81.4719 -1275.74 GPRESSAVG: 850400 578.826 -23.6254 136.133 -8.28168 781.954 -72.6415 124.77 -88.6435 -1285.93 ENERGY: 850400 6357.1757 12147.8982 5086.6939 271.4216 -113339.2130 1233.9414 2.2710 0.0000 35154.0312 -53085.7799 307.9978 -88239.8111 -52901.9601 308.9046 -12011.7898 149.2187 456393.2025 24.3695 24.9485 SMD 850500 -10.5348 -11.346 1.27488 0 0 -305.838 PRESSURE: 850500 -11747.9 135.054 409.304 135.054 -11079 104.93 395.948 105.497 -13309.3 GPRESSURE: 850500 592.461 141.03 257.732 407.815 900.482 177.548 325.612 73.2669 -1158.02 PRESSAVG: 850500 567.169 28.9069 232.804 28.9069 618.049 121.083 217.162 116.143 -1217.71 GPRESSAVG: 850500 562.002 36.8434 233.05 23.1335 616.37 121.624 211.246 118.9 -1218.54 ENERGY: 850500 6269.8693 12392.8353 5076.9577 234.5524 -113294.9094 1179.9569 2.8583 0.0000 35095.7184 -53042.1611 307.4869 -88137.8795 -52863.2518 308.6294 -12045.4042 111.6399 456694.2817 -10.8323 -13.3905 SMD 850600 -10.8047 -11.2279 0.973173 0 0 -284.945 PRESSURE: 850600 -11574.3 39.5599 175.171 39.5599 -11720.6 -124.768 164.175 -132.495 -13840 GPRESSURE: 850600 673.628 7.66932 146.384 173.654 356.021 -167.074 179.675 -183.613 -1506.36 PRESSAVG: 850600 610.17 107.882 209.435 107.882 654.108 6.26852 198.493 2.60791 -1284.43 GPRESSAVG: 850600 612.995 104.631 204.554 105.64 654.3 4.38581 197.518 -1.05031 -1285 ENERGY: 850600 6379.7779 12150.7862 5139.1771 250.2403 -113372.7371 1244.1835 3.3913 0.0000 35081.5477 -53123.6331 307.3627 -88205.1808 -52940.7730 308.3569 -12378.2946 -158.9026 455865.5795 -6.7174 -5.9018 SMD 850700 -10.2089 -11.4011 1.39505 0 0 -314.327 PRESSURE: 850700 -10893.8 -167.867 -33.7855 -167.867 -11413.1 -84.1725 -43.7664 -99.9422 -13459.4 GPRESSURE: 850700 1011.18 -143.002 11.6979 -125.279 835.942 -19.9198 214.085 -123.681 -1241.09 PRESSAVG: 850700 669.037 84.8522 141.955 84.8522 601.928 12.158 130.329 1.43519 -1270.16 GPRESSAVG: 850700 658.02 91.0815 142.144 73.2863 595.433 15.398 139.745 8.78073 -1261.79 ENERGY: 850700 6320.0403 12375.1282 5137.9278 252.8525 -113464.8001 1243.0200 2.5363 0.0000 35147.8255 -52985.4697 307.9434 -88133.2952 -52810.4979 308.6797 -11922.1008 202.0109 455349.2107 0.2678 -2.7805 SMD 850800 -10.3365 -11.5091 1.47698 0 0 -320.088 PRESSURE: 850800 -11528.8 125.667 120.283 125.667 -12009.8 -395.284 107.789 -405.487 -13596.3 GPRESSURE: 850800 505.226 377.86 -78.0396 166.163 499.907 -98.9489 169.639 -255.475 -1581.07 PRESSAVG: 850800 717.648 -26.7603 200.615 -26.7603 623.55 -71.6259 184.324 -80.3995 -1296.52 GPRESSAVG: 850800 724.35 -29.8682 198.229 -17.0402 632.448 -73.2978 179.43 -88.08 -1304.97 ENERGY: 850800 6317.2804 12154.2196 5157.8014 267.0351 -113377.0400 1210.8204 4.1169 0.0000 35185.8138 -53079.9524 308.2762 -88265.7662 -52896.9379 308.9707 -12378.3371 -191.9791 456116.2805 14.8924 17.2757 SMD 850900 -10.4388 -10.9709 1.18105 0 0 -299.597 PRESSURE: 850900 -11307.1 -133.345 -112.263 -133.345 -12264.9 -18.4111 -134.197 -24.0188 -13700.5 GPRESSURE: 850900 949.305 -172.881 -83.3844 -82.4176 221.385 -90.9873 -22.0894 -124.755 -1398.78 PRESSAVG: 850900 726.312 0.614925 168.409 0.614925 531.654 46.362 148.579 39.635 -1271.27 GPRESSAVG: 850900 735.16 -14.2074 171.838 1.34262 532.912 53.6339 153.505 36.53 -1267.57 ENERGY: 850900 6436.3791 12177.7324 5075.1009 245.0382 -113334.8032 1222.3816 4.2588 0.0000 35062.4506 -53111.4616 307.1954 -88173.9122 -52928.4652 308.4145 -12424.1718 -76.0314 455713.9689 -4.4355 0.1662 SMD 851000 -10.3806 -11.3308 1.35166 0 0 -311.52 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 851000 -11683 205.812 311.564 205.812 -11903.7 100.562 305.587 82.9817 -13866.4 GPRESSURE: 851000 512.102 265.004 304.201 33.4739 496.261 26.2731 209.911 85.2827 -1536.15 PRESSAVG: 851000 715.695 6.85087 115.355 6.85087 591.869 3.47374 101.902 -8.8206 -1296.44 GPRESSAVG: 851000 711.152 20.0141 114.287 -4.15758 582.853 -8.15697 90.8206 -5.43471 -1290.27 TIMING: 851000 CPU: 19776.6, 0.0232132/step Wall: 19776.6, 0.0232132/step, 33.2013 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 851000 6373.1932 12325.5375 5123.3832 259.0253 -113640.7742 1327.0520 2.4292 0.0000 35157.0146 -53073.1391 308.0239 -88230.1537 -52887.0150 308.4770 -12484.3474 -175.9290 455241.8055 3.7076 1.2464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 851000 WRITING COORDINATES TO DCD FILE AT STEP 851000 WRITING COORDINATES TO RESTART FILE AT STEP 851000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 851000 FINISHED WRITING RESTART VELOCITIES SMD 851100 -10.0883 -11.1489 1.35658 0 0 -311.932 PRESSURE: 851100 -11490.6 -86.5847 -310.977 -86.5847 -12298.5 -62.2387 -319.781 -79.3388 -13410.7 GPRESSURE: 851100 376.518 -169.091 -155.685 -126.178 -99.8182 251.837 -184.94 38.02 -1332.63 PRESSAVG: 851100 677.889 -17.7458 1.96063 -17.7458 613.723 3.81365 -7.52785 -9.95609 -1225.16 GPRESSAVG: 851100 676.851 -7.41468 9.04483 -11.1686 614.689 12.1898 0.98547 -10.498 -1235.92 ENERGY: 851100 6313.1720 12224.3012 5110.7132 250.9086 -113257.5952 1082.0454 1.8586 0.0000 35128.9373 -53145.6590 307.7779 -88274.5962 -52965.7768 309.3376 -12399.9399 -351.9775 456188.6512 22.1513 18.5396 SMD 851200 -10.4768 -11.2898 1.59508 0 0 -328.571 PRESSURE: 851200 -11689.1 -282.708 241.76 -282.708 -11386.3 79.4563 230.232 70.9578 -13125.3 GPRESSURE: 851200 761.509 -399.402 257.929 -385.847 794.271 123.785 206.497 -147.832 -814.472 PRESSAVG: 851200 671.464 -139.8 -10.558 -139.8 542.431 31.0341 -18.0911 13.414 -1275.2 GPRESSAVG: 851200 674.685 -144.904 -21.1894 -139.957 546.058 29.7171 -14.2165 18.0847 -1267.81 ENERGY: 851200 6359.6316 12180.9932 5079.8218 245.3899 -113829.9508 1499.0598 1.4782 0.0000 35249.5555 -53214.0207 308.8347 -88463.5762 -53025.1493 308.1460 -12066.9061 247.1026 454485.3878 -20.4365 -15.6890 SMD 851300 -10.6923 -11.3621 1.12158 0 0 -295.743 PRESSURE: 851300 -11405.8 111.045 61.2345 111.045 -11729.2 233.845 58.3883 226.445 -13309.5 GPRESSURE: 851300 782.49 -38.8452 108.956 -138.104 437.993 83.4818 170.778 128.369 -1168.92 PRESSAVG: 851300 655.069 -111.962 37.5216 -111.962 414.395 84.0649 28.5198 78.1352 -1114.6 GPRESSAVG: 851300 647.752 -116.04 45.6253 -114.064 422.287 81.686 27.2954 65.1418 -1118.44 ENERGY: 851300 6318.0367 12151.5941 5090.2938 253.2323 -113670.8319 1337.7461 1.4402 0.0000 35362.3754 -53156.1134 309.8231 -88518.4888 -52967.6632 308.8905 -12148.1519 17.1880 455898.0231 -15.0465 -16.1352 SMD 851400 -10.3423 -11.3895 1.33767 0 0 -310.826 PRESSURE: 851400 -11733.5 -167.462 122.228 -167.462 -11534.9 -163.529 112.487 -167.615 -13298.7 GPRESSURE: 851400 692.989 -296.153 214.558 -108.137 406.528 119.98 233.229 75.6177 -1301.33 PRESSAVG: 851400 716.75 51.0808 9.18123 51.0808 479.867 -1.57446 1.02105 -8.49063 -1140.73 GPRESSAVG: 851400 721.118 40.829 4.57398 66.8793 469.623 3.07179 0.666014 3.17089 -1140.77 ENERGY: 851400 6391.6761 12297.6058 5028.1403 251.9053 -113820.2511 1379.7881 2.5059 0.0000 35280.9763 -53187.6534 309.1100 -88468.6297 -53010.3019 309.7777 -12189.0227 -67.2717 455208.4304 18.6287 16.6561 SMD 851500 -10.5106 -11.5705 1.49122 0 0 -321.564 PRESSURE: 851500 -12240.5 -201.468 -218.214 -201.468 -12438.5 153.619 -226.242 134.282 -13796.9 GPRESSURE: 851500 -105.584 -328.476 25.8795 -224.845 -158.805 155.783 -73.1118 146.875 -1760.1 PRESSAVG: 851500 656.504 -176.164 105.427 -176.164 470.708 46.5766 97.5594 32.2597 -1182.11 GPRESSAVG: 851500 667.624 -175.997 114.268 -182.494 475.631 46.0975 90.2351 26.3254 -1180.59 ENERGY: 851500 6443.7435 12162.5046 5071.2760 233.5393 -113306.4445 1098.5787 3.2823 0.0000 35095.2717 -53198.2484 307.4829 -88293.5201 -53013.7038 309.0897 -12825.3143 -674.8300 455972.2364 -18.3006 -12.4456 SMD 851600 -10.3563 -11.5082 1.45462 0 0 -319.09 PRESSURE: 851600 -11498.7 -123.938 46.3433 -123.938 -12083.9 226.403 37.2533 209.062 -13764.5 GPRESSURE: 851600 788.436 -31.8678 51.8214 -79.0747 347.378 131.297 105.85 194.489 -1341.59 PRESSAVG: 851600 634.831 -37.4333 115.184 -37.4333 536.332 2.62942 109.057 -14.7328 -1215.62 GPRESSAVG: 851600 631.819 -28.851 114.276 -39.18 538.718 -4.92487 118.473 -17.2076 -1217.59 ENERGY: 851600 6448.1972 12024.7303 5032.3166 234.9758 -113713.4368 1299.3089 3.0150 0.0000 35543.0607 -53127.8323 311.4062 -88670.8930 -52936.8963 309.3735 -12449.0597 -68.5925 455112.2573 -14.8191 -15.6838 SMD 851700 -10.5426 -11.5827 1.18235 0 0 -300.243 PRESSURE: 851700 -11445.3 -187.508 -130.916 -187.508 -11764.6 -254.365 -150.029 -269.398 -12828.2 GPRESSURE: 851700 1133.91 -217.27 -113.303 -353.546 1000.61 -34.8109 46.2107 -57.489 -722.837 PRESSAVG: 851700 753.934 -32.9711 96.9529 -32.9711 584.972 16.3126 84.9191 0.751212 -1256.61 GPRESSAVG: 851700 745.978 -36.2133 93.5181 -25.3105 587.96 22.8361 76.52 -1.15321 -1258.21 ENERGY: 851700 6339.4333 12288.1240 5139.4082 259.6232 -113655.0470 1356.4455 4.1536 0.0000 35195.7418 -53072.1173 308.3632 -88267.8592 -52889.4082 310.2790 -12012.7294 470.5625 454285.8961 27.4331 25.2442 SMD 851800 -10.5575 -11.451 1.13081 0 0 -296.732 PRESSURE: 851800 -11470.5 32.189 117.163 32.189 -11637.3 -140.846 94.4219 -159.286 -12994.4 GPRESSURE: 851800 835.816 -42.3721 238.98 -29.4596 413.777 -21.0376 191.666 104.276 -825.736 PRESSAVG: 851800 687.972 30.9122 78.5767 30.9122 389.284 73.8917 59.9915 56.0203 -1225.58 GPRESSAVG: 851800 684.328 42.0467 67.6328 7.94053 385.444 76.062 61.1621 68.7767 -1219.65 ENERGY: 851800 6304.0079 12180.7353 5127.3968 249.8809 -113394.5133 1171.2648 3.8422 0.0000 35160.4372 -53196.9483 308.0539 -88357.3855 -53011.2026 307.8549 -12034.0523 141.2854 453990.2149 -49.4421 -49.9604 SMD 851900 -10.3771 -11.1025 1.21945 0 0 -302.96 PRESSURE: 851900 -11654.3 -108.105 143.143 -108.105 -11711.5 -147.71 135.716 -159.161 -13015.3 GPRESSURE: 851900 493.034 -158.87 99.2869 -167.92 538.281 41.4524 202.209 107.851 -1012.14 PRESSAVG: 851900 729.269 9.33363 136.596 9.33363 541.804 102.924 119.178 89.7628 -1309.03 GPRESSAVG: 851900 723.648 4.76516 138.24 23.2583 537.848 103.798 118.096 89.3714 -1309.52 ENERGY: 851900 6378.9295 12164.7211 5083.6144 237.5915 -113440.5506 1155.4856 4.3235 0.0000 35186.1773 -53229.7077 308.2794 -88415.8850 -53047.3664 308.6409 -12127.0448 6.3904 454059.3813 -12.6520 -16.0074 SMD 852000 -10.4997 -11.5306 1.03413 0 0 -290.153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 852000 -11054.7 -230.624 88.3505 -230.624 -11767.1 -120.489 78.9967 -133.394 -13792.7 GPRESSURE: 852000 939.471 -115.179 196.468 -276.854 561.588 28.1651 116.013 -22.9255 -1478.34 PRESSAVG: 852000 671.315 34.8997 117.473 34.8997 552.808 -5.30066 107.505 -15.4063 -1242.03 GPRESSAVG: 852000 677.038 38.2939 117.91 28.3781 557.249 -11.4791 103.7 -23.9458 -1249.38 TIMING: 852000 CPU: 19799.8, 0.0231763/step Wall: 19799.8, 0.0231763/step, 33.1421 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 852000 6318.9264 12158.1821 5031.7666 243.0031 -113421.8035 1081.7682 2.7944 0.0000 35322.8580 -53262.5045 309.4769 -88585.3626 -53079.2977 309.0894 -12204.8321 7.5721 454519.7424 -5.9678 -5.0326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 852000 WRITING COORDINATES TO DCD FILE AT STEP 852000 WRITING COORDINATES TO RESTART FILE AT STEP 852000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 852000 FINISHED WRITING RESTART VELOCITIES SMD 852100 -10.5172 -11.5849 1.09921 0 0 -294.745 PRESSURE: 852100 -11009.5 -258.169 -373.403 -258.169 -11838.9 -167.747 -378.827 -179.967 -13824.4 GPRESSURE: 852100 643.877 -103.617 -98.4466 -197.066 373.051 -108.357 89.5289 29.7489 -1618.97 PRESSAVG: 852100 643.137 26.1917 93.5498 26.1917 540.185 -15.7144 84.5894 -27.2524 -1208.46 GPRESSAVG: 852100 652.08 26.4076 106.58 29.8705 537.274 -5.38109 85.831 -23.7295 -1205.75 ENERGY: 852100 6428.6189 12180.3924 5130.0598 251.2853 -113383.8560 1074.6942 1.6838 0.0000 35115.2213 -53201.9002 307.6577 -88317.1215 -53017.7434 308.7468 -12224.2530 -200.6797 455253.4091 -8.3798 -5.4650 SMD 852200 -10.5885 -11.7641 1.04312 0 0 -290.917 PRESSURE: 852200 -11233.6 -132.49 151.612 -132.49 -11629.6 -362.747 143.4 -380.994 -13725.1 GPRESSURE: 852200 692.84 124.56 -15.4636 28.7265 665.629 -241.908 173.99 -190.413 -1162.61 PRESSAVG: 852200 716.202 39.1791 120.526 39.1791 582.085 -59.5146 116.893 -74.3389 -1276.02 GPRESSAVG: 852200 709.614 15.2105 122.13 38.4603 582.427 -61 110.522 -61.7358 -1268.91 ENERGY: 852200 6416.0403 12285.5175 4988.3144 254.6112 -113299.3138 1170.4434 3.1129 0.0000 35043.8482 -53137.4260 307.0324 -88181.2742 -52959.5749 309.1259 -12196.0774 65.2875 455555.8211 7.4218 7.7113 LDB: ============= START OF LOAD BALANCING ============== 19848.8 LDB: ============== END OF LOAD BALANCING =============== 19848.8 SMD 852300 -10.6111 -11.6817 1.09309 0 0 -294.458 PRESSURE: 852300 -12487 -276.174 256.697 -276.174 -12486.8 -212.51 241.675 -223.283 -14268.3 GPRESSURE: 852300 -140.072 27.5727 147.301 -175.237 -25.3348 -16.5109 182.909 121.053 -1798.13 PRESSAVG: 852300 674.247 -70.0176 26.3409 -70.0176 531.956 6.12429 11.0934 -3.02464 -1284.19 GPRESSAVG: 852300 680.226 -60.7998 16.8392 -72.7429 533.337 -2.58538 14.2103 -11.2536 -1276.34 ENERGY: 852300 6433.0161 12215.8238 5017.5326 228.1757 -113118.1191 717.2001 2.7320 0.0000 35344.3926 -53159.2461 309.6656 -88503.6387 -52969.2000 308.1908 -13080.7109 -654.5123 455963.5999 -25.9960 -20.9247 LDB: ============= START OF LOAD BALANCING ============== 19851.1 LDB: TIME 19851.1 LOAD: AVG 1.53699 MAX 1.57239 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25507 LDB: TIME 19851.1 LOAD: AVG 1.53699 MAX 1.57239 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25507 LDB: ============== END OF LOAD BALANCING =============== 19851.1 SMD 852400 -10.8544 -11.5509 1.18991 0 0 -301.255 PRESSURE: 852400 -11285.6 113.458 268.396 113.458 -11204.2 -381.407 253.917 -385.534 -13621.8 GPRESSURE: 852400 1000.56 151.024 187.191 245.233 1141.1 -116.637 76.2461 17.8524 -1036.56 PRESSAVG: 852400 672.307 -29.3421 204.781 -29.3421 563.464 -102.558 188.103 -111.147 -1204.69 GPRESSAVG: 852400 674.623 -31.049 198.052 -23.7332 559.019 -103.568 197.709 -105.562 -1212.36 ENERGY: 852400 6373.5144 12096.6499 5039.6409 246.3264 -113848.1140 1563.1706 2.3578 0.0000 35331.3278 -53195.1263 309.5511 -88526.4540 -53012.4210 309.2420 -12037.1911 368.3667 453716.0913 10.3588 7.0956 SMD 852500 -10.9235 -11.5634 0.948338 0 0 -284.54 PRESSURE: 852500 -11101.9 -214.115 191.971 -214.115 -11218 -551.499 178.923 -564.227 -13156.5 GPRESSURE: 852500 1118.77 58.5181 176.894 -40.028 1074.07 -174.021 47.8504 -34.3486 -869.945 PRESSAVG: 852500 706.208 -74.0836 100.563 -74.0836 558.117 -61.3146 86.0377 -72.9564 -1333.51 GPRESSAVG: 852500 692.249 -64.5136 105.564 -67.4173 561.033 -64.7815 80.3155 -76.1067 -1335.28 ENERGY: 852500 6300.5067 12235.7115 5075.1945 235.7125 -113796.9033 1478.0919 2.1186 0.0000 35292.5062 -53177.0614 309.2110 -88469.5676 -52984.0536 309.0806 -11825.4403 440.9649 454326.0735 -23.0604 -27.3341 SMD 852600 -10.1937 -11.3945 1.32812 0 0 -310.996 PRESSURE: 852600 -11884.7 97.767 118.366 97.767 -12359.4 -368.946 109.131 -384.492 -13582.8 GPRESSURE: 852600 347.91 -46.0608 43.328 198.921 -19.52 -126.906 81.2615 -277.584 -1391.29 PRESSAVG: 852600 634.579 33.2223 111.782 33.2223 697.109 -31.7645 101.711 -43.1356 -1255.85 GPRESSAVG: 852600 644.371 31.9565 111.207 23.835 691.825 -23.8054 109.341 -46.4987 -1258.57 ENERGY: 852600 6406.1078 12147.8805 4989.5752 256.2213 -113489.2677 1315.8202 1.5593 0.0000 35148.3779 -53223.7256 307.9482 -88372.1035 -53035.8467 308.2173 -12608.9561 -354.3011 455464.2743 25.2806 25.8741 SMD 852700 -10.3253 -11.3276 1.31294 0 0 -310.011 PRESSURE: 852700 -11079.1 117.973 94.6716 117.973 -10894.8 16.8136 75.7896 19.0168 -13330.6 GPRESSURE: 852700 790.506 263.728 111.878 144.975 1129.55 96.1334 154.152 45.6518 -1196.22 PRESSAVG: 852700 633.05 22.7088 88.5809 22.7088 707.666 -84.9219 71.5087 -91.524 -1362.05 GPRESSAVG: 852700 627.003 18.5108 98.8368 22.9162 712.965 -89.7756 61.5142 -90.1722 -1360.96 ENERGY: 852700 6306.1070 12355.3377 5081.7752 238.6039 -113434.5852 1094.5059 2.9151 0.0000 35128.1759 -53227.1644 307.7712 -88355.3403 -53044.3040 308.5105 -11768.1956 241.2778 453881.3190 -7.1099 -6.9981 SMD 852800 -10.8023 -11.7324 1.22956 0 0 -304.288 PRESSURE: 852800 -10953.8 -174.818 -40.6485 -174.818 -11321.9 -202.104 -52.6794 -205.612 -13712.3 GPRESSURE: 852800 698.566 -72.2295 29.4317 -60.67 759.349 -106.571 -79.1982 -18.5935 -1489.97 PRESSAVG: 852800 594.576 -13.9261 148.432 -13.9261 779.04 -86.9236 137.984 -88.5467 -1431.98 GPRESSAVG: 852800 593.559 -4.69936 138.116 -18.1839 787.127 -80.5679 143.229 -97.393 -1433.78 ENERGY: 852800 6338.0582 12289.6435 5052.0743 258.5561 -113569.9664 1317.8465 2.1930 0.0000 35025.0367 -53286.5581 306.8676 -88311.5948 -53102.6667 308.2358 -11996.0204 -10.6862 454313.2040 -19.4541 -17.6984 SMD 852900 -10.3378 -11.5721 1.59795 0 0 -329.952 PRESSURE: 852900 -11838 235.396 343.664 235.396 -11366.2 -265.181 333.348 -285.255 -14203.6 GPRESSURE: 852900 380.907 301.068 231.007 210.368 1072.66 -203.769 241.44 -164.195 -1534.05 PRESSAVG: 852900 671.815 16.3117 55.5057 16.3117 798.281 -92.087 38.9827 -104.188 -1564.13 GPRESSAVG: 852900 680.125 13.8598 59.3646 25.851 800.613 -101.052 33.269 -94.8826 -1554.5 ENERGY: 852900 6407.4334 12237.7726 5031.1694 250.8089 -113771.9592 1329.7338 2.9808 0.0000 35195.2690 -53316.7912 308.3591 -88512.0602 -53133.9579 309.3167 -12469.2804 -26.8271 454204.6692 -31.3460 -24.5878 SMD 853000 -10.3962 -11.4182 1.21336 0 0 -303.301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 853000 -11750.1 -17.2077 498.181 -17.2077 -11890.2 179.523 485.363 172.716 -14531 GPRESSURE: 853000 632.417 147.032 281.615 117.053 288.212 63.3112 285.326 -36.1587 -1902.76 PRESSAVG: 853000 714.806 -27.09 147.036 -27.09 794.442 27.5291 134.537 12.1165 -1437.59 GPRESSAVG: 853000 713.658 -34.7538 149.477 -35.7426 795.158 34.1154 133.228 7.93453 -1442.55 TIMING: 853000 CPU: 19822.9, 0.023125/step Wall: 19822.9, 0.023125/step, 33.0624 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 853000 6325.1333 12316.7300 5043.8260 256.2162 -113503.0281 1062.3968 2.3423 0.0000 35162.4570 -53333.9265 308.0716 -88496.3835 -53142.8015 309.2149 -12723.7748 -327.3785 454464.8797 23.8863 22.0885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 853000 WRITING COORDINATES TO DCD FILE AT STEP 853000 WRITING COORDINATES TO RESTART FILE AT STEP 853000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 853000 FINISHED WRITING RESTART VELOCITIES SMD 853100 -10.3157 -11.3192 1.29786 0 0 -309.241 PRESSURE: 853100 -11719.6 -330.544 363.985 -330.544 -11695.7 390.214 348.847 380.206 -13319.2 GPRESSURE: 853100 907.457 -144.313 346.544 -152.822 816.682 171.745 383.556 248.949 -1013.56 PRESSAVG: 853100 735.24 -71.5758 74.3509 -71.5758 658.017 -24.1013 63.8859 -32.8029 -1340.88 GPRESSAVG: 853100 734.299 -63.7775 74.1191 -68.4214 647.536 -32.3238 70.2772 -26.8761 -1342.73 ENERGY: 853100 6429.2799 12298.3555 5037.2192 257.4490 -113554.3775 1276.0865 2.2500 0.0000 34917.6288 -53336.1086 305.9265 -88253.7374 -53156.3124 308.6672 -12244.8198 236.8592 454482.3427 17.4577 13.0353 SMD 853200 -10.2971 -11.4277 1.13784 0 0 -298.193 PRESSURE: 853200 -11692.3 -371.053 221.614 -371.053 -12316.8 344.362 200.034 324.386 -13905.1 GPRESSURE: 853200 593.123 -48.9918 152.794 -255.726 580.865 250.101 227.079 405.106 -1340.83 PRESSAVG: 853200 797.025 13.9956 91.6393 13.9956 590.55 86.3887 73.5462 71.7884 -1383.4 GPRESSAVG: 853200 798.798 14.9679 80.2468 12.6707 595.343 97.6847 76.3828 67.0263 -1388.51 ENERGY: 853200 6430.7534 12344.1354 5046.6111 242.8895 -113955.0357 1301.1793 3.3843 0.0000 35288.7942 -53297.2886 309.1785 -88586.0828 -53110.8940 308.8262 -12638.0627 -55.6156 453643.0803 1.3912 1.8783 SMD 853300 -10.5887 -11.4656 1.32863 0 0 -311.518 PRESSURE: 853300 -11612.1 188.935 94.2992 188.935 -11800.2 323.252 80.6781 308.017 -13766.5 GPRESSURE: 853300 610.75 372.213 -15.7653 255.8 447.208 107.46 146.916 223.5 -1437.9 PRESSAVG: 853300 780.497 -43.4673 6.70627 -43.4673 574.021 128.976 -10.2707 111.451 -1431.65 GPRESSAVG: 853300 780.575 -52.0393 25.2879 -47.9591 566.661 127.604 -16.1771 104.139 -1425.85 ENERGY: 853300 6411.8526 12184.2274 5036.1117 248.8302 -113580.4936 1151.3202 2.2156 0.0000 35177.0467 -53368.8891 308.1994 -88545.9358 -53186.8440 308.1402 -12392.9096 -126.6469 454484.9552 -25.7097 -26.2034 SMD 853400 -10.6024 -11.6539 1.71557 0 0 -338.472 PRESSURE: 853400 -11534.5 -468.64 -202.266 -468.64 -12342 151.485 -213.061 142.471 -14509.9 GPRESSURE: 853400 295.83 -383.231 -26.1701 -277.398 9.02513 130.558 49.1205 -26.0379 -2283.28 PRESSAVG: 853400 682.971 2.47416 61.8693 2.47416 750.524 -5.74934 45.6905 -17.007 -1302.84 GPRESSAVG: 853400 676.656 11.2469 57.4919 -2.44834 750.223 -9.94587 47.8092 -7.67888 -1314.51 ENERGY: 853400 6428.2397 12320.5331 5044.4043 235.8934 -113346.0759 927.6282 2.7209 0.0000 35049.8085 -53336.8480 307.0846 -88386.6565 -53144.9930 308.0981 -12795.4794 -659.4758 454723.8768 43.5525 37.4547 SMD 853500 -10.6735 -11.5715 1.8286 0 0 -346.394 PRESSURE: 853500 -11454.8 -484.377 -183.168 -484.377 -11664.4 3.22321 -184.53 -4.67278 -13426.9 GPRESSURE: 853500 659.513 -248.562 -17.4231 -170.85 549.355 63.3107 112.45 -6.14928 -1030.37 PRESSAVG: 853500 661.732 -172.901 150.849 -172.901 614.488 72.7012 147.914 62.105 -1336.92 GPRESSAVG: 853500 662.532 -170.024 141.754 -155.243 619.074 73.9343 141.95 54.5121 -1326.32 ENERGY: 853500 6458.0333 12151.3151 5036.3265 255.0395 -113633.5028 1179.8302 2.2156 0.0000 35200.8270 -53349.9155 308.4078 -88550.7426 -53167.8595 308.3588 -12182.0148 59.4985 454162.0624 -20.2337 -14.9048 SMD 853600 -10.5086 -11.7505 1.70319 0 0 -337.751 PRESSURE: 853600 -11488.9 -414.66 124.611 -414.66 -11366.9 103.601 131.465 86.42 -13790.1 GPRESSURE: 853600 899.306 -451.568 141.099 -205.799 580.305 33.9618 107.026 -50.0242 -1494.29 PRESSAVG: 853600 732.309 -103.376 67.6726 -103.376 679.384 48.8929 69.497 37.6741 -1366.94 GPRESSAVG: 853600 736.286 -116.369 73.3638 -117.892 678.194 40.0836 73.5924 40.255 -1368.19 ENERGY: 853600 6457.5516 12211.9013 5062.5063 259.2698 -114107.5000 1487.9737 1.5042 0.0000 35271.8193 -53354.9737 309.0297 -88626.7931 -53168.9189 308.7707 -12215.2971 -4.8945 453494.9405 14.9171 15.4292 SMD 853700 -10.4434 -11.6159 1.52321 0 0 -325.315 PRESSURE: 853700 -11464.7 -425.766 357.022 -425.766 -11439.4 227.857 363.124 210.107 -13913.9 GPRESSURE: 853700 1044.75 -268.61 315.761 -220.117 765.908 248.48 180.489 348.482 -1435.9 PRESSAVG: 853700 660.259 -233.28 130.759 -233.28 712.112 176.054 137.98 160.24 -1346.28 GPRESSAVG: 853700 663.386 -227.242 121.702 -215.794 711.768 185.333 130.14 174.566 -1347.72 ENERGY: 853700 6458.4366 12143.5544 5037.0645 249.6918 -113655.2627 1258.2595 1.0536 0.0000 35163.4185 -53343.7838 308.0800 -88507.2023 -53158.1621 308.6013 -12272.7014 124.9173 454493.1953 8.6977 9.1460 SMD 853800 -10.4527 -11.3818 1.42359 0 0 -318.463 PRESSURE: 853800 -11236 -32.9484 245.939 -32.9484 -11524.5 -74.5453 238.752 -82.3849 -14088.5 GPRESSURE: 853800 691.427 -298.502 65.6293 -194.78 726.131 98.8563 -24.5866 12.3592 -1500.25 PRESSAVG: 853800 755.158 -167.785 58.7266 -167.785 695.098 29.9828 63.0574 10.281 -1418.18 GPRESSAVG: 853800 747.872 -162.07 69.8661 -172.518 702.781 39.9376 65.3972 2.93258 -1412.88 ENERGY: 853800 6440.0387 12251.0498 5015.4629 237.5447 -114024.3147 1501.8045 1.5216 0.0000 35254.3461 -53322.5465 308.8767 -88576.8926 -53144.2361 308.3801 -12282.9894 -27.5639 454628.9004 10.6915 12.5923 SMD 853900 -10.4905 -11.3725 1.15551 0 0 -299.907 PRESSURE: 853900 -11063.9 -288.579 71.7738 -288.579 -11548.1 -90.5046 70.4399 -104.342 -14341.1 GPRESSURE: 853900 903.539 -138.292 117.398 -173.319 408.706 -52.296 234.04 -17.2804 -1913.87 PRESSAVG: 853900 733.26 -167.408 11.6666 -167.408 725.788 56.0903 10.1964 42.0817 -1479.41 GPRESSAVG: 853900 731.118 -176.147 11.8528 -170.582 717.137 32.9398 11.32 34.2584 -1486.19 ENERGY: 853900 6378.7536 12316.9612 5007.6561 244.3878 -113427.0156 1087.7612 2.5570 0.0000 35132.1513 -53256.7875 307.8061 -88388.9388 -53070.0252 309.2250 -12317.6998 -200.5431 455752.1559 -6.7884 -12.6440 SMD 854000 -10.3754 -11.4453 1.45233 0 0 -320.599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 854000 -11447.3 -268.327 -186.695 -268.327 -11242.4 -117.333 -188.781 -119.633 -14167.5 GPRESSURE: 854000 946.343 -278.239 -153.915 -78.5666 726.113 125.414 73.346 19.4375 -1492.15 PRESSAVG: 854000 689.13 -145.557 43.3161 -145.557 662.238 106.199 42.2398 98.9576 -1317.17 GPRESSAVG: 854000 698.941 -139.716 49.9823 -143.578 660.964 112.059 50.1874 98.6835 -1319.11 TIMING: 854000 CPU: 19846, 0.0230908/step Wall: 19846, 0.0230908/step, 33.007 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 854000 6446.2877 12145.7677 5019.5497 237.7965 -113622.5365 1284.9382 3.7013 0.0000 35179.5866 -53304.9087 308.2217 -88484.4953 -53117.6319 309.0444 -12285.7255 60.1005 454881.3843 11.3992 13.5995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 854000 WRITING COORDINATES TO DCD FILE AT STEP 854000 WRITING COORDINATES TO RESTART FILE AT STEP 854000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 854000 FINISHED WRITING RESTART VELOCITIES SMD 854100 -10.6378 -11.3311 1.28446 0 0 -309.005 PRESSURE: 854100 -11633 -488.093 504.256 -488.093 -11192.6 -72.019 503.1 -78.7871 -14032.7 GPRESSURE: 854100 487.205 -345.463 540.137 -412.138 732.981 41.0659 357.597 -254.312 -1634.7 PRESSAVG: 854100 629.232 -121.622 93.2438 -121.622 655.498 51.4867 93.2198 42.7069 -1286.19 GPRESSAVG: 854100 622.239 -113.922 90.8999 -125.787 668.199 50.8835 92.6722 52.0028 -1278.86 ENERGY: 854100 6391.3169 12290.6164 5059.6662 230.2610 -113602.5230 1071.8860 2.5179 0.0000 35151.1431 -53405.1153 307.9725 -88556.2584 -53212.1476 308.5963 -12286.0723 -138.1698 455126.7221 -0.4859 3.8582 SMD 854200 -10.4232 -11.435 1.1919 0 0 -302.644 PRESSURE: 854200 -12255.8 -113.983 289.516 -113.983 -11877.1 383.21 293.274 375.146 -13988.2 GPRESSURE: 854200 450.447 -23.1324 280.088 -162.635 354.938 214.007 118.804 171.718 -1289.17 PRESSAVG: 854200 645.506 -124.216 120.465 -124.216 649.297 19.9151 121.71 9.8793 -1308.11 GPRESSAVG: 854200 651.462 -139.269 108.531 -124.68 631.854 23.0465 118.808 1.76546 -1304.97 ENERGY: 854200 6491.6759 12250.0949 5045.5760 237.1616 -113762.2266 1108.0051 2.7731 0.0000 35161.3906 -53465.5494 308.0622 -88626.9400 -53280.0780 307.9863 -12707.0453 -161.2607 454823.8134 -4.4343 -7.2170 SMD 854300 -10.9048 -11.5116 1.27254 0 0 -308.316 PRESSURE: 854300 -12176.9 -513.427 304.36 -513.427 -12028.2 -173.105 299.821 -178.167 -13396.1 GPRESSURE: 854300 443.042 -55.6165 282.511 -171.786 236.935 -127.137 267.587 -154.985 -1045.77 PRESSAVG: 854300 618.693 -131.04 120.62 -131.04 590.064 109.477 123.809 97.9874 -1201.94 GPRESSAVG: 854300 609.701 -126.134 126.857 -132.102 588.964 106.799 123.146 100.441 -1202.77 ENERGY: 854300 6459.6214 12192.8639 5007.8043 258.0501 -113489.5446 1093.8599 2.7553 0.0000 34997.6463 -53476.9434 306.6276 -88474.5897 -53293.1342 307.7438 -12533.7278 -121.9298 455115.2045 2.2720 -1.3682 SMD 854400 -10.6377 -11.756 1.22705 0 0 -305.225 PRESSURE: 854400 -12119.5 -148.734 442.721 -148.734 -11917.9 43.1921 439.382 31.4375 -13449.3 GPRESSURE: 854400 369.414 11.2204 261.324 -126.438 451.73 -149.48 264.079 -132.805 -1136.78 PRESSAVG: 854400 599.901 -105.322 168.66 -105.322 647.751 72.1646 165.378 63.7856 -1283.55 GPRESSAVG: 854400 605.031 -108.874 168.848 -96.2661 654.751 77.4512 169.074 61.6639 -1293.08 ENERGY: 854400 6483.0555 12262.6768 4993.2920 256.9333 -113411.7773 955.7114 2.4945 0.0000 35072.3470 -53385.2668 307.2821 -88457.6138 -53203.3915 307.7795 -12495.5869 -105.2108 454772.4491 -11.9652 -11.0997 SMD 854500 -10.3124 -11.2216 1.4871 0 0 -323.362 PRESSURE: 854500 -11820.1 -452.545 184.715 -452.545 -11322.8 217.027 193.431 207.325 -13189.9 GPRESSURE: 854500 621.948 -197.812 130.14 -137.245 1016.45 -30.3386 -59.3444 -254.952 -900.219 PRESSAVG: 854500 598.521 -77.5087 224.405 -77.5087 644.961 134.622 232.118 121.588 -1356.24 GPRESSAVG: 854500 595.114 -72.1747 215.007 -88.1448 637.294 136.223 237.879 113.83 -1358.66 ENERGY: 854500 6472.6471 12249.0517 5000.2166 231.8736 -113810.3338 1374.4473 2.8823 0.0000 35056.3796 -53422.8356 307.1422 -88479.2151 -53239.6991 307.9192 -12110.9198 246.0600 454257.3079 -37.5864 -42.0850 SMD 854600 -10.6562 -11.2975 0.848275 0 0 -279.047 PRESSURE: 854600 -11604.8 -155.939 232.733 -155.939 -11373.3 -251.767 241.516 -260.016 -13614.6 GPRESSURE: 854600 536.321 -178.869 123.294 -101.892 563.404 -236.687 113.816 -45.7216 -1228.85 PRESSAVG: 854600 621.546 -50.0183 177.102 -50.0183 731.316 31.6528 186.076 23.2822 -1306.16 GPRESSAVG: 854600 615.665 -58.8768 179.479 -48.8164 732.436 23.6258 168.698 37.5893 -1303.76 ENERGY: 854600 6390.9498 12251.0617 5048.0476 239.8097 -113769.5202 1261.4622 2.3539 0.0000 35154.3236 -53421.5118 308.0003 -88575.8353 -53233.3919 308.3349 -12197.5692 -43.0424 454626.6075 15.5681 14.7787 SMD 854700 -10.1224 -10.9677 0.859098 0 0 -279.868 PRESSURE: 854700 -11963.7 221.576 336.158 221.576 -11582.4 -50.7662 331.617 -57.3314 -14125.1 GPRESSURE: 854700 -137.664 247.217 267.556 -85.9242 156.417 90.3502 124.659 -178.721 -1947.34 PRESSAVG: 854700 705.926 -3.12729 160.961 -3.12729 519.466 53.2174 160.63 47.735 -1194.84 GPRESSAVG: 854700 704.622 0.255175 174.545 -16.0841 523.209 59.3534 169.362 42.5018 -1194.12 ENERGY: 854700 6463.7695 12188.4758 5044.5099 242.9786 -113531.3911 1016.2623 2.1726 0.0000 35250.8399 -53322.3826 308.8459 -88573.2224 -53131.5036 308.3280 -12557.0599 -642.8634 455145.3424 10.1835 11.2364 SMD 854800 -9.80757 -10.6703 1.16136 0 0 -300.938 PRESSURE: 854800 -11134.3 -38.4954 164.317 -38.4954 -11564.1 184.828 148.832 183.297 -12826.1 GPRESSURE: 854800 776.292 -77.763 -119.444 -292.919 593.55 94.3827 -53.4668 232.875 -693.187 PRESSAVG: 854800 605.59 32.1936 176.608 32.1936 599.719 59.6505 163.832 55.6686 -1249.04 GPRESSAVG: 854800 615.557 37.0987 149.337 37.8719 610.522 68.4005 165.733 57.7659 -1245.2 ENERGY: 854800 6392.4538 12287.8043 4995.3683 238.8464 -113613.3755 1258.0476 2.4425 0.0000 35102.1586 -53336.2540 307.5433 -88438.4126 -53148.4636 308.1757 -11841.4988 225.5516 454445.3411 -14.5780 -6.3725 SMD 854900 -10.0793 -11.2013 1.02901 0 0 -291.813 PRESSURE: 854900 -11967.3 295.036 224.927 295.036 -11422.7 -193.747 224.85 -196.221 -13672 GPRESSURE: 854900 132.844 -45.4992 43.6618 131.277 656.204 27.7053 89.9012 -157.177 -1425.19 PRESSAVG: 854900 494.243 -10.8093 167.483 -10.8093 498.415 9.08834 162.205 8.58102 -1092.32 GPRESSAVG: 854900 498.932 -25.3856 179.786 -0.378397 500.829 2.5771 160.211 4.54273 -1089.9 ENERGY: 854900 6427.8125 12284.4833 5044.7522 240.2909 -113320.4742 953.4419 1.8033 0.0000 35163.5176 -53204.3726 308.0809 -88367.8901 -53017.6297 308.1515 -12353.9710 -212.0465 455491.4519 -33.2223 -30.0467 SMD 855000 -10.149 -11.3551 0.845114 0 0 -279.105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 855000 -12267.6 411.852 116.462 411.852 -11817.3 -504.725 101.356 -506.188 -13533.9 GPRESSURE: 855000 385.617 -67.1134 34.4104 -57.4484 628.811 -155.113 -37.6582 -171.665 -1109.46 PRESSAVG: 855000 582.526 50.0679 142.038 50.0679 522.149 -18.2167 136.627 -17.9793 -1104.71 GPRESSAVG: 855000 574.705 61.7543 147.577 42.8764 517.211 -29.7322 135.374 -8.72991 -1103.77 TIMING: 855000 CPU: 19869.1, 0.0231571/step Wall: 19869.1, 0.0231571/step, 33.0954 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 855000 6524.7227 12357.7659 5102.3273 251.9088 -113939.9767 1481.3355 2.7573 0.0000 35047.7371 -53171.4221 307.0665 -88219.1592 -52990.6859 308.3289 -12539.6023 -31.6755 454980.9859 -0.0116 -3.9513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 855000 WRITING COORDINATES TO DCD FILE AT STEP 855000 WRITING COORDINATES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART VELOCITIES SMD 855100 -10.3072 -11.3209 1.20536 0 0 -304.204 PRESSURE: 855100 -11910.4 195.861 446.416 195.861 -12001 -97.8936 427.489 -91.8608 -13258.9 GPRESSURE: 855100 560.903 2.32629 158.965 51.9906 667.433 119.069 362.07 4.31417 -970.062 PRESSAVG: 855100 649.869 -30.7357 123.15 -30.7357 577.919 -63.1286 105.922 -61.2782 -1104.76 GPRESSAVG: 855100 651.545 -29.0058 125.185 -20.7518 574.823 -53.3442 111.279 -65.2002 -1107.86 ENERGY: 855100 6482.7037 12240.1700 5008.0112 228.8013 -113509.3433 1199.4200 2.4169 0.0000 35160.9679 -53186.8524 308.0585 -88347.8202 -53000.7310 308.0154 -12390.1007 86.0914 455997.0812 41.0093 39.5017 SMD 855200 -10.2197 -11.3687 1.11834 0 0 -298.228 PRESSURE: 855200 -11374.9 -47.2397 445.977 -47.2397 -11629.2 82.928 424.376 88.1154 -13038.9 GPRESSURE: 855200 745.905 -57.9878 239.922 -84.0423 761.58 232.507 244.177 13.5463 -740.443 PRESSAVG: 855200 572.333 -21.3904 165.799 -21.3904 565.595 -33.3774 146.707 -27.4768 -1149.61 GPRESSAVG: 855200 566.102 -18.3015 163.729 -21.9778 559.264 -43.1137 153.189 -36.2364 -1148.42 ENERGY: 855200 6289.2398 12268.6515 5035.1909 254.1055 -113769.4254 1456.6658 3.5600 0.0000 35237.5793 -53224.4326 308.7298 -88462.0118 -53031.9071 308.8690 -12014.3428 255.6805 454863.3645 -3.8938 -7.6858 SMD 855300 -10.3367 -11.6831 1.42586 0 0 -319.663 PRESSURE: 855300 -11566 -67.4631 181.056 -67.4631 -11904.8 176.308 167.959 170.291 -13413 GPRESSURE: 855300 574.343 -110.41 111.328 -15.9631 497.499 24.7137 74.6773 30.083 -1110.13 PRESSAVG: 855300 630.652 40.7627 71.8311 40.7627 585.899 -29.8361 54.8437 -29.6756 -1107.24 GPRESSAVG: 855300 625.791 45.206 75.075 36.3025 591.962 -20.3918 41.5934 -25.6163 -1105.51 ENERGY: 855300 6381.7017 12316.9525 5070.2989 251.7865 -113779.3128 1259.0726 3.0132 0.0000 35215.6553 -53280.8321 308.5377 -88496.4874 -53086.0997 308.6365 -12294.6026 -12.7637 454815.1288 36.4369 37.4158 SMD 855400 -10.3676 -11.3896 1.24367 0 0 -307.075 PRESSURE: 855400 -11965.7 -25.7719 -403.414 -25.7719 -11909 124.938 -424.499 128.632 -13770.6 GPRESSURE: 855400 181.871 45.4354 -324.834 -43.7094 372.895 103.267 -44.3167 134.234 -1683.64 PRESSAVG: 855400 576.558 -26.4055 64.9078 -26.4055 602.544 66.4236 50.4131 66.6865 -1228.76 GPRESSAVG: 855400 587.339 -35.9461 61.92 -29.5329 597.582 57.0104 60.6117 75.1139 -1222.41 ENERGY: 855400 6360.1036 12234.3348 5006.0025 238.1826 -113425.1376 1159.4245 2.0067 0.0000 35125.5495 -53299.5334 307.7482 -88425.0829 -53115.3121 308.7549 -12548.4542 -376.2928 454868.3209 -16.5522 -12.4961 SMD 855500 -10.2901 -11.5106 1.21116 0 0 -304.885 PRESSURE: 855500 -11636 43.7511 61.2616 43.7511 -11498.1 -169.765 46.8014 -165.948 -13456.7 GPRESSURE: 855500 651.857 30.3653 167.954 45.0471 563.137 87.8751 293.411 -70.2161 -1184.34 PRESSAVG: 855500 590.424 17.7678 18.9699 17.7678 574.913 64.1341 -0.161034 67.6988 -1204.1 GPRESSAVG: 855500 587.426 18.0159 19.7094 20.7897 573.606 72.9796 -3.42745 61.2923 -1207.61 ENERGY: 855500 6459.4200 12340.4325 5031.7008 256.3940 -113785.7286 1387.3465 2.7276 0.0000 35128.0879 -53179.6192 307.7705 -88307.7071 -53005.8014 308.0434 -12196.9584 10.2180 455120.8770 -12.9201 -15.5249 SMD 855600 -10.1865 -11.4691 1.50781 0 0 -325.565 PRESSURE: 855600 -11524.4 -89.9081 -19.5555 -89.9081 -11578.1 189.585 -27.6722 180.917 -13139.9 GPRESSURE: 855600 788.324 -276.354 164.894 -40.9851 786.7 10.2818 -64.7207 282.701 -835.82 PRESSAVG: 855600 596.158 -100.211 61.8598 -100.211 564.482 -6.17891 50.6064 -7.36995 -1218.74 GPRESSAVG: 855600 595.426 -93.9148 69.3537 -83.7257 574.531 -2.06716 35.7465 -6.89341 -1225.55 ENERGY: 855600 6412.2194 12229.7104 5065.2235 240.9721 -113720.7395 1443.2820 2.0358 0.0000 35045.6688 -53281.6276 307.0484 -88327.2964 -53094.5888 308.4076 -12080.8095 246.4013 455525.7219 -19.3677 -18.5313 SMD 855700 -10.6005 -11.7325 1.80338 0 0 -346.171 PRESSURE: 855700 -12116.7 -130.573 -74.137 -130.573 -11305.5 221.666 -73.3015 217.432 -13230.6 GPRESSURE: 855700 416.194 -94.3097 -80.9136 8.35043 720.618 220.853 -36.9549 105.009 -1134.72 PRESSAVG: 855700 647.749 -7.97754 64.0743 -7.97754 579.79 44.3621 63.066 35.4517 -1259.77 GPRESSAVG: 855700 660.787 -2.55697 46.9774 -39.0596 568.951 37.7427 79.5565 23.8796 -1253.31 ENERGY: 855700 6514.1512 12292.6250 5040.6167 218.7731 -113988.5733 1341.7795 0.9724 0.0000 35289.1138 -53290.5415 309.1813 -88579.6553 -53104.5493 308.4356 -12217.6233 0.6964 454755.7968 -10.7439 -7.8579 SMD 855800 -10.4773 -11.7729 1.8372 0 0 -348.59 PRESSURE: 855800 -11472.5 -208.706 -300.323 -208.706 -11595.7 -183.108 -302.36 -186.417 -13548.4 GPRESSURE: 855800 767.021 -83.0403 -199.578 -21.1171 316.061 90.9988 -313.485 -31.3279 -1583.19 PRESSAVG: 855800 628.217 -13.6932 -13.7778 -13.6932 596.909 46.4665 -13.883 46.6899 -1243.57 GPRESSAVG: 855800 623.968 -18.3448 -8.04632 -8.37738 592.315 45.1973 -17.2279 52.9289 -1253.89 ENERGY: 855800 6476.1562 12235.8015 5086.4739 234.1404 -113592.4703 1244.3335 1.7655 0.0000 34964.2819 -53349.5174 306.3353 -88313.7993 -53165.1662 308.3427 -12205.5377 -166.7010 454912.2983 -6.1467 -12.5356 SMD 855900 -10.2183 -11.7085 1.65397 0 0 -335.929 PRESSURE: 855900 -11177.1 77.8378 -419.306 77.8378 -10854.2 -56.7779 -411.633 -64.2026 -13291.9 GPRESSURE: 855900 1103.52 49.9688 -108.72 28.9406 957.289 173.959 -293.881 160.876 -1123.85 PRESSAVG: 855900 623.771 -31.0514 5.05233 -31.0514 649.294 62.4512 5.7395 60.3715 -1212.59 GPRESSAVG: 855900 622.675 -34.8427 14.6335 -26.6097 658.251 69.5711 5.56611 73.4924 -1210.91 ENERGY: 855900 6418.9466 12245.5257 5068.8502 238.8892 -113919.3952 1499.2115 0.3776 0.0000 35144.2480 -53303.3465 307.9120 -88447.5945 -53115.9435 308.6671 -11774.3876 312.3208 455576.1427 20.1587 23.3378 SMD 856000 -10.3927 -11.4395 1.7061 0 0 -339.62 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 856000 -11701.4 160.463 318.098 160.463 -11419.6 -241.158 323.577 -236.47 -13807.1 GPRESSURE: 856000 739.132 175.11 277.399 287.946 752.325 -251.029 404.646 -274.258 -1568.89 PRESSAVG: 856000 563.275 42.3561 91.1502 42.3561 684.757 -56.3189 94.7401 -55.2977 -1279.86 GPRESSAVG: 856000 566.792 33.4605 87.0057 49.9026 693.599 -63.3449 93.4628 -55.665 -1280.48 TIMING: 856000 CPU: 19892.3, 0.0231161/step Wall: 19892.3, 0.0231161/step, 33.0303 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 856000 6446.9648 12250.1465 5035.4560 251.0809 -113961.0767 1581.5926 1.3351 0.0000 35072.9811 -53321.5198 307.2876 -88394.5008 -53128.1076 308.9731 -12309.3802 -25.8109 455125.0068 -10.6101 -6.6953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 856000 WRITING COORDINATES TO DCD FILE AT STEP 856000 WRITING COORDINATES TO RESTART FILE AT STEP 856000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 856000 FINISHED WRITING RESTART VELOCITIES SMD 856100 -10.3135 -11.4232 1.60555 0 0 -332.704 PRESSURE: 856100 -11465.8 374.393 -12.653 374.393 -10873.3 196.762 -9.20491 200.377 -13612.3 GPRESSURE: 856100 884.522 219.96 -27.5783 181.893 1281.73 178.072 -103.118 3.93219 -1273.9 PRESSAVG: 856100 615.763 111.2 106.99 111.2 702.341 -20.5136 113.381 -20.1349 -1335.56 GPRESSAVG: 856100 611.031 118.964 104.452 104.433 690.522 -15.2045 111.588 -43.0911 -1322.82 ENERGY: 856100 6487.9315 12239.8406 5080.3152 255.4681 -114047.8744 1322.6536 1.1859 0.0000 35400.1162 -53260.3634 310.1538 -88660.4796 -53074.9584 308.9928 -11983.7957 297.4526 454500.6366 -5.8198 -7.0885 SMD 856200 -10.4008 -11.5324 1.85204 0 0 -349.899 PRESSURE: 856200 -12008.6 154.87 309.663 154.87 -12183.1 -42.8745 311.017 -45.0916 -14224.3 GPRESSURE: 856200 290.379 200.059 161.448 294.423 106.112 -188.52 196.333 -55.7091 -1821.65 PRESSAVG: 856200 600.931 86.4356 55.9777 86.4356 641.558 113.079 58.7792 114.281 -1265.45 GPRESSAVG: 856200 605.991 80.8686 57.5957 89.8544 643.244 117.09 54.0024 119.346 -1269.1 ENERGY: 856200 6466.0993 12331.9441 5089.0615 239.9652 -113580.2462 1227.6325 1.0325 0.0000 34940.4106 -53284.1004 306.1261 -88224.5111 -53103.5215 308.7757 -12805.3366 -475.0533 455482.4726 -7.6524 -6.6232 LDB: ============= START OF LOAD BALANCING ============== 19941.3 LDB: ============== END OF LOAD BALANCING =============== 19941.3 SMD 856300 -10.2125 -11.4724 1.66763 0 0 -337.156 PRESSURE: 856300 -11448 -102.385 332.442 -102.385 -11435.3 329.461 335.788 335.008 -13354.5 GPRESSURE: 856300 1231.48 39.0501 140.069 -5.41581 909.109 13.7936 256.864 17.1121 -979.146 PRESSAVG: 856300 712.52 10.9003 170.77 10.9003 562.348 145.7 175.418 147.505 -1288.55 GPRESSAVG: 856300 712.539 24.4959 175.442 8.53979 564.914 134.282 176.418 155.461 -1294.96 ENERGY: 856300 6396.2400 12315.2580 5137.1618 245.9390 -113977.5735 1509.0720 0.9575 0.0000 35102.8949 -53270.0504 307.5497 -88372.9453 -53090.6652 308.3004 -12079.2761 387.1491 453858.9728 -4.5617 -5.8346 LDB: ============= START OF LOAD BALANCING ============== 19943.6 LDB: TIME 19943.6 LOAD: AVG 1.54597 MAX 1.59471 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2611 LDB: TIME 19943.6 LOAD: AVG 1.54597 MAX 1.59471 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2611 LDB: ============== END OF LOAD BALANCING =============== 19943.6 SMD 856400 -10.1996 -11.4373 1.76796 0 0 -344.196 PRESSURE: 856400 -12171.1 -118.225 149.198 -118.225 -11976.6 141.943 151.08 145.841 -13429.8 GPRESSURE: 856400 456.266 -193.104 -17.0826 -139.013 706.977 46.6619 82.8322 111.527 -1104.78 PRESSAVG: 856400 673.447 14.7309 83.8373 14.7309 700.556 71.7866 86.3729 75.1604 -1206.11 GPRESSAVG: 856400 660.548 13.3731 84.735 22.5493 697.169 74.9751 90.8957 75.0283 -1200.22 ENERGY: 856400 6440.0253 12286.6823 5068.0845 253.9739 -113757.3236 1286.7195 1.1546 0.0000 35152.0272 -53268.6563 307.9802 -88420.6835 -53079.6322 308.8862 -12525.8442 19.4865 454100.5550 55.9631 52.4990 SMD 856500 -10.0641 -11.2864 1.7737 0 0 -344.664 PRESSURE: 856500 -11310.7 -160.381 293.781 -160.381 -11928.4 -247.724 281.576 -247.966 -14179.5 GPRESSURE: 856500 998.308 -19.6687 73.2275 -6.9006 656.542 -138.623 150.812 -73.4977 -1625.47 PRESSAVG: 856500 745.901 -41.2118 50.8921 -41.2118 570.567 201.742 41.8505 202.469 -1338.49 GPRESSAVG: 856500 749.732 -46.5793 49.9351 -40.5304 571.395 213.497 52.183 198.286 -1340.58 ENERGY: 856500 6377.4835 12277.2816 5061.1438 246.5806 -113823.0289 1325.2422 1.4347 0.0000 35352.8434 -53181.0190 309.7396 -88533.8624 -52993.1866 308.6194 -12472.8550 9.7950 453858.2391 -7.3419 -6.4833 SMD 856600 -10.3377 -11.2037 1.4307 0 0 -320.903 PRESSURE: 856600 -11861.2 139.12 134.472 139.12 -11628.5 91.5066 125.962 97.0442 -13480.2 GPRESSURE: 856600 595.184 206.28 121.005 229.822 576.602 -81.0318 153.938 -0.723345 -1257.26 PRESSAVG: 856600 764.916 -5.40245 166.306 -5.40245 555.431 72.2993 158.526 75.3092 -1271.88 GPRESSAVG: 856600 761.374 -7.81336 156.034 -14.2373 553.27 67.1782 149.612 87.3295 -1276.97 ENERGY: 856600 6358.6410 12345.6097 5053.5992 260.7087 -113814.7138 1298.6785 1.3467 0.0000 35315.8570 -53180.2730 309.4156 -88496.1300 -52991.6526 309.2616 -12323.2910 -28.4925 454862.6914 16.1560 12.5575 SMD 856700 -10.348 -10.8879 1.37026 0 0 -316.773 PRESSURE: 856700 -11789.6 90.6333 -299.058 90.6333 -11393.8 156.176 -307.173 151.362 -13485.2 GPRESSURE: 856700 445.173 74.6426 -38.3831 101.597 575.813 41.7431 -209.503 71.4327 -1463.73 PRESSAVG: 856700 704.144 27.2899 110.934 27.2899 502.364 56.591 105.546 53.9194 -1324.14 GPRESSAVG: 856700 705.922 31.4185 105.931 44.8223 506.47 51.973 116.138 58.0864 -1329.35 ENERGY: 856700 6486.2897 12314.8690 5061.8182 241.8270 -113534.3251 1093.5168 2.7314 0.0000 35110.5787 -53222.6943 307.6171 -88333.2729 -53038.6250 309.0061 -12222.8902 -147.5803 454860.2700 -39.2108 -38.9846 SMD 856800 -10.1029 -11.445 1.06928 0 0 -295.931 PRESSURE: 856800 -10961.7 101.392 -247.656 101.392 -10899.8 -30.8731 -243.567 -45.3839 -13052.7 GPRESSURE: 856800 1017.38 -112.511 -32.5817 -104.743 1105.65 -59.8806 -82.4489 -36.0467 -933.538 PRESSAVG: 856800 684.351 19.8947 65.3633 19.8947 573.498 104.667 58.4249 96.0425 -1261.89 GPRESSAVG: 856800 692.139 13.8329 81.1348 0.296708 574.932 109.211 40.4375 85.2072 -1255 ENERGY: 856800 6371.9427 12223.4334 5059.4528 252.3647 -113607.2388 1276.7786 2.2788 0.0000 35203.4395 -53217.5483 308.4306 -88420.9878 -53032.9571 308.9307 -11638.0818 396.4965 454046.7341 -1.3465 4.0238 SMD 856900 -10.5797 -11.4952 1.52137 0 0 -327.411 PRESSURE: 856900 -11720.2 -18.3579 -347.899 -18.3579 -11729.7 -266.247 -351.864 -268.055 -13614.9 GPRESSURE: 856900 750.709 -0.902645 -155.742 -79.1374 450.378 -68.0365 -123.347 -151.246 -1651.31 PRESSAVG: 856900 789.179 34.224 -11.2629 34.224 603.445 39.5876 -14.2504 32.6842 -1313.45 GPRESSAVG: 856900 787.429 38.163 -22.692 43.8319 612.34 42.2609 -6.05401 50.7163 -1309.16 ENERGY: 856900 6389.4361 12393.5793 5084.6607 239.2896 -113529.9533 1046.8683 0.9374 0.0000 35117.8182 -53257.3637 307.6805 -88375.1819 -53073.5184 308.7692 -12354.9303 -150.0751 455453.3400 26.3908 30.2026 SMD 857000 -10.3154 -11.5346 1.50268 0 0 -326.182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 857000 -10986.4 -18.4602 360.039 -18.4602 -11935.7 139.89 360.64 142.202 -12991 GPRESSURE: 857000 1364.38 -117.843 115.899 5.7968 707.797 194.421 176.71 283.156 -976.682 PRESSAVG: 857000 623.767 -35.9048 72.6017 -35.9048 421.612 29.1705 70.5509 27.6276 -1124.54 GPRESSAVG: 857000 623.946 -31.0198 73.0803 -26.2896 414.981 27.8282 62.3366 4.04816 -1124.42 TIMING: 857000 CPU: 19915.5, 0.0232017/step Wall: 19915.5, 0.0232017/step, 33.1462 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 857000 6327.4383 12235.4775 5026.8062 243.9134 -113791.0713 1282.3679 1.1109 0.0000 35414.4719 -53259.4851 310.2796 -88673.9570 -53068.0936 308.6056 -11971.0513 365.1652 453651.2894 -26.3873 -28.4977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 857000 WRITING COORDINATES TO DCD FILE AT STEP 857000 WRITING COORDINATES TO RESTART FILE AT STEP 857000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 857000 FINISHED WRITING RESTART VELOCITIES SMD 857100 -10.3351 -11.3196 1.37678 0 0 -317.504 PRESSURE: 857100 -11945.5 -60.5409 434.219 -60.5409 -12268.3 116.673 431.222 124.522 -13388.7 GPRESSURE: 857100 432.31 -273.066 112.9 -258.702 385.562 85.6183 300.332 106.585 -1182.16 PRESSAVG: 857100 685.409 -30.4664 54.8485 -30.4664 531.196 115.973 52.0108 122.689 -1199.06 GPRESSAVG: 857100 681.958 -39.0148 65.0979 -38.9919 531.085 105.487 55.8997 122.64 -1200.04 ENERGY: 857100 6367.4253 12404.8973 5050.2366 259.1986 -113613.4449 1116.1023 1.5304 0.0000 35225.7290 -53188.3255 308.6259 -88414.0545 -53001.4414 309.4288 -12534.1361 -121.4289 454221.7399 5.8497 4.3348 SMD 857200 -10.1851 -11.2841 1.30899 0 0 -312.863 PRESSURE: 857200 -11703.1 -253.623 443.58 -253.623 -11909.3 -65.6666 449.663 -51.4116 -13169.1 GPRESSURE: 857200 594.176 -38.4711 196.57 -103.461 560.787 -192.324 164.164 -237.293 -984.938 PRESSAVG: 857200 577.081 -30.8793 128.08 -30.8793 440.909 96.9994 131.309 104.75 -1118.86 GPRESSAVG: 857200 581.406 -32.6683 125.979 -30.926 441.391 99.801 130.537 106.248 -1118.92 ENERGY: 857200 6426.2329 12209.1562 5067.7702 248.6938 -113527.1498 1258.4438 3.1785 0.0000 35128.7076 -53184.9668 307.7759 -88313.6744 -52995.8476 309.1065 -12260.5006 56.6751 454276.1137 -33.6236 -32.0414 SMD 857300 -10.1476 -11.4198 1.29627 0 0 -312.049 PRESSURE: 857300 -11239.9 -486.94 324.217 -486.94 -11407 364.37 337.044 367.631 -13027 GPRESSURE: 857300 1248.22 -54.958 126.971 -113.81 988.72 183.899 317.046 284.286 -674.272 PRESSAVG: 857300 672.728 7.34467 151.068 7.34467 476.911 -8.47326 162.205 -0.239921 -1127.37 GPRESSAVG: 857300 670.463 8.2658 150.07 2.7456 476.171 -9.33906 154.114 0.460575 -1130.89 ENERGY: 857300 6389.6778 12283.0033 5069.6956 260.6503 -113833.7163 1499.2754 2.1474 0.0000 35174.5821 -53154.6843 308.1778 -88329.2664 -52967.6949 309.7128 -11891.2635 520.8885 454110.3499 7.4213 5.2464 SMD 857400 -10.2388 -11.3748 1.09234 0 0 -297.949 PRESSURE: 857400 -11924.7 -113.096 423.594 -113.096 -11878.6 426.395 429.719 425.364 -13634.3 GPRESSURE: 857400 316.415 92.792 138.612 -33.8061 477.824 161.641 259.071 206.84 -1294.71 PRESSAVG: 857400 704.775 -97.6433 167.933 -97.6433 579.026 48.6997 177.137 52.4856 -1227.61 GPRESSAVG: 857400 703.665 -99.6173 165.008 -96.9565 578.399 51.0046 190.966 51.1875 -1229.41 ENERGY: 857400 6343.9919 12368.2655 5088.4599 230.8384 -113682.7260 1205.3568 0.9781 0.0000 35271.2776 -53173.5578 309.0250 -88444.8353 -52984.5925 309.4983 -12479.1987 -166.8223 455259.3070 18.7317 17.5519 SMD 857500 -10.0809 -11.3017 1.41274 0 0 -320.28 PRESSURE: 857500 -11344.3 -177.418 201.122 -177.418 -11744.6 246.263 217.812 245.311 -13276.7 GPRESSURE: 857500 648.643 -189.241 186.421 -46.2521 592.816 163.254 439.722 84.7651 -1435.05 PRESSAVG: 857500 712.211 -153.642 149.424 -153.642 568.806 -1.60071 160.979 -4.39882 -1268.63 GPRESSAVG: 857500 706.477 -153.791 159.588 -158.64 571.338 7.78482 156.268 -7.54258 -1262.71 ENERGY: 857500 6371.9744 12241.7580 5074.9175 239.1377 -113760.9485 1393.4461 1.2517 0.0000 35276.8795 -53161.5835 309.0741 -88438.4630 -52972.4521 310.1329 -12121.8595 -64.5317 455711.7299 4.1294 5.0336 SMD 857600 -10.1679 -11.1384 1.19409 0 0 -305.158 PRESSURE: 857600 -11264.8 -158.023 313.276 -158.023 -11451.6 -260.797 325.798 -249.875 -12859.1 GPRESSURE: 857600 977.244 -228.74 154.748 -135.921 824.61 -268.801 74.3804 -90.386 -951.439 PRESSAVG: 857600 568.453 -191.83 74.8172 -191.83 663.334 93.2919 89.2402 99.4013 -1172.7 GPRESSAVG: 857600 577.431 -186.312 58.8073 -188.555 665.107 83.6506 92.2224 112.842 -1179.27 ENERGY: 857600 6345.9704 12228.1426 5042.1554 240.3323 -113882.8113 1360.4549 2.1542 0.0000 35486.5006 -53177.1008 310.9106 -88663.6015 -52992.4012 308.8129 -11858.4858 283.4718 455319.6585 19.6966 21.0900 SMD 857700 -10.3711 -11.4803 1.44492 0 0 -322.655 PRESSURE: 857700 -11918.5 -168.482 72.9316 -168.482 -11862.4 -116.162 79.0425 -114.352 -13600.6 GPRESSURE: 857700 400.119 -129.67 -82.5163 15.5532 504.021 99.5022 73.0249 -122.311 -1406.99 PRESSAVG: 857700 555.306 -120.325 25.8529 -120.325 638.724 65.3367 33.3122 73.1324 -1213.33 GPRESSAVG: 857700 558.003 -119.672 30.8376 -119.93 630.134 68.5374 28.9079 60.5769 -1206.05 ENERGY: 857700 6517.2743 12226.8254 5055.8176 249.0048 -113629.0466 1260.8971 1.5833 0.0000 35121.6494 -53195.9947 307.7140 -88317.6441 -53015.8874 308.9422 -12460.4870 -167.6154 455480.1634 -6.4348 -5.9703 SMD 857800 -10.2326 -11.1703 1.21596 0 0 -306.816 PRESSURE: 857800 -11796.8 -625.041 129.339 -625.041 -11915 -187.95 131.776 -193.733 -13302.2 GPRESSURE: 857800 437.969 -399.293 26.3478 -530.875 382.549 -238.946 106.8 -251.54 -1226.75 PRESSAVG: 857800 613.524 -36.2545 125.025 -36.2545 584.604 85.9377 134.622 80.0588 -1132.08 GPRESSAVG: 857800 601.452 -26.3985 125.029 -35.925 586.651 87.3833 145.784 87.4198 -1129.41 ENERGY: 857800 6445.6200 12295.9334 5059.7588 229.1971 -113498.9965 1254.5901 2.2538 0.0000 35012.6620 -53198.9814 306.7592 -88211.6433 -53016.6510 308.9298 -12337.9824 -135.4124 456424.5525 22.0173 19.5653 SMD 857900 -10.1484 -11.193 1.47489 0 0 -324.876 PRESSURE: 857900 -11508.4 -174.262 -52.635 -174.262 -12146 -109.603 -56.4916 -114.583 -13141.3 GPRESSURE: 857900 683.99 -139.52 57.7193 117.977 158.547 -125.935 59.434 -61.3418 -1085.15 PRESSAVG: 857900 615.116 -85.1255 66.608 -85.1255 523.228 -15.9137 65.2539 -21.0652 -1113.55 GPRESSAVG: 857900 617.65 -94.0209 60.1732 -77.2941 525.847 -14.0921 67.8818 -18.4833 -1121.86 ENERGY: 857900 6440.2225 12175.2797 5062.0269 281.8629 -113767.4262 1380.2657 3.1915 0.0000 35197.2884 -53227.2886 308.3768 -88424.5770 -53039.1047 309.2029 -12265.2470 -80.8702 455888.6443 8.2654 7.2125 SMD 858000 -10.4847 -11.7047 1.399 0 0 -319.673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 858000 WRITING COORDINATES TO RESTART FILE AT STEP 858000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 858000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 858000 -11430.6 -139.542 372.727 -139.542 -11009.8 -394.669 372.889 -394.517 -13429.7 GPRESSURE: 858000 679.41 -143.645 181.063 86.9551 1083.91 -255.517 132.39 -75.1908 -1198.69 PRESSAVG: 858000 709.949 -74.7854 130.593 -74.7854 536.931 75.1033 128.904 74.7904 -1168.08 GPRESSAVG: 858000 705.809 -76.8608 133.06 -82.0038 535.046 67.4978 117.296 81.5563 -1157.71 TIMING: 858000 CPU: 19938.7, 0.0232274/step Wall: 19938.7, 0.0232274/step, 33.1765 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 858000 6345.2666 12197.8038 5068.2401 251.4902 -113663.3063 1432.0458 1.9470 0.0000 35174.1601 -53192.3527 308.1741 -88366.5128 -53004.5366 308.0045 -11956.6749 188.2098 456180.5453 26.2669 27.7142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 858000 SMD 858100 -10.6133 -11.2861 1.16014 0 0 -303.146 PRESSURE: 858100 -10875.3 -255.783 -109.509 -255.783 -11983.7 85.7411 -118.028 90.7316 -12980.9 GPRESSURE: 858100 1053.68 -143.877 -44.4168 -187.283 401.355 414.242 -119.234 184.802 -980.988 PRESSAVG: 858100 749.393 -76.853 151.25 -76.853 526.069 9.74333 149.233 15.7696 -1257.46 GPRESSAVG: 858100 754.637 -75.2044 148.318 -76.4359 524.741 20.4643 147.789 7.79021 -1257.16 ENERGY: 858100 6351.4632 12186.6611 5063.8255 254.7718 -113959.1284 1625.5487 2.5998 0.0000 35391.4296 -53082.8286 310.0777 -88474.2582 -52899.8077 310.3173 -11946.6475 158.0151 454561.3677 5.9998 7.4048 SMD 858200 -10.5707 -11.5023 1.11391 0 0 -300.004 PRESSURE: 858200 -11278.3 261.953 108.388 261.953 -12029.5 -219.064 111.938 -225.996 -13188.2 GPRESSURE: 858200 766.606 179.073 96.0175 161.146 140.927 -154.549 8.16318 -222.838 -1082.35 PRESSAVG: 858200 621.216 -57.8475 173.48 -57.8475 454.373 92.2355 173.473 88.1375 -1126.07 GPRESSAVG: 858200 630.72 -53.6376 184.608 -63.1139 455.9 75.7155 176.585 84.5235 -1135.78 ENERGY: 858200 6396.9404 12279.2845 5069.9420 233.8541 -113125.6703 988.8206 2.0662 0.0000 35136.7367 -53018.0258 307.8462 -88154.7625 -52837.1544 309.4014 -12165.3550 -58.2710 456607.1223 -16.8257 -16.3866 SMD 858300 -10.4501 -11.3738 1.16458 0 0 -303.594 PRESSURE: 858300 -12177.4 170.778 268.006 170.778 -12155.3 -342.572 271.418 -351.61 -13679.5 GPRESSURE: 858300 206.281 74.631 69.2858 247.088 451.048 110.529 75.2812 -114.158 -1309.9 PRESSAVG: 858300 539.299 -35.2699 63.8504 -35.2699 442.943 4.82658 66.9837 -6.90442 -1026.27 GPRESSAVG: 858300 538.873 -42.4613 63.82 -24.7588 449.605 16.0563 75.1478 -8.07981 -1028.15 ENERGY: 858300 6438.3362 12103.7908 5095.1560 238.7274 -113337.8977 1168.1964 2.0909 0.0000 35215.9074 -53075.6926 308.5399 -88291.6001 -52892.6052 308.5335 -12670.7144 -217.5247 455854.9009 -14.6765 -13.2248 SMD 858400 -10.4082 -11.5669 1.17638 0 0 -304.484 PRESSURE: 858400 -11472.4 -363.277 198.105 -363.277 -11872.9 -202.083 202.776 -211.302 -13640.2 GPRESSURE: 858400 988.84 -206.749 27.2843 -226.388 829.825 -105.78 40.7378 -331.548 -1295.24 PRESSAVG: 858400 667.756 -129.911 162.018 -129.911 487.578 71.4835 165.202 65.0598 -1062.58 GPRESSAVG: 858400 661.297 -123.08 152.458 -129.08 482.145 68.918 161.907 52.8081 -1064.01 ENERGY: 858400 6390.0244 12202.4374 5098.9149 251.7827 -113610.4193 1338.4557 1.2625 0.0000 35158.3140 -53169.2276 308.0353 -88327.5416 -52974.0344 308.7104 -12328.4843 174.4751 455103.1450 30.9189 26.4779 SMD 858500 -10.5079 -11.4362 1.47287 0 0 -325.153 PRESSURE: 858500 -11604.9 61.9038 -151.495 61.9038 -11878.3 -6.91952 -148.226 -9.18521 -13238.6 GPRESSURE: 858500 720.999 -71.6006 14.5805 -83.859 488.005 -87.2483 -31.6988 29.6666 -1015.91 PRESSAVG: 858500 610.415 -92.6465 24.0816 -92.6465 550.666 -22.067 28.4119 -30.0179 -1190.67 GPRESSAVG: 858500 603.062 -95.9768 32.3533 -88.1031 546.374 -27.6478 26.5951 -13.092 -1186.9 ENERGY: 858500 6230.8218 12254.5388 5043.0723 237.6333 -113226.6149 997.2798 1.9423 0.0000 35384.4023 -53076.9243 310.0161 -88461.3266 -52882.6570 309.0751 -12240.5997 64.3650 456428.0951 -9.8640 -12.4872 SMD 858600 -10.5497 -11.5763 1.48072 0 0 -325.767 PRESSURE: 858600 -11820.4 178.542 -254.699 178.542 -11708.3 175.728 -259.705 174.989 -12760.6 GPRESSURE: 858600 495.607 7.181 -10.9842 65.0287 520.413 136.91 -16.6477 4.91353 -1068.57 PRESSAVG: 858600 629.611 54.4905 65.4315 54.4905 425.404 -47.6363 68.9117 -55.4498 -1066.4 GPRESSAVG: 858600 635.277 55.1334 72.6034 48.2023 421.882 -37.9349 64.0202 -61.529 -1061.94 ENERGY: 858600 6303.8343 12361.0952 5077.5275 259.3447 -113411.7299 1111.1689 2.2535 0.0000 35250.2420 -53046.2637 308.8407 -88296.5057 -52855.2983 309.4161 -12096.4524 -17.5157 454634.3737 -3.7967 -1.5946 SMD 858700 -10.1202 -11.5115 1.43971 0 0 -322.988 PRESSURE: 858700 -11514.3 34.0522 153.73 34.0522 -11463.4 -66.2565 154.42 -67.0705 -12850.3 GPRESSURE: 858700 687.276 162.547 175.533 195.761 611.392 -22.763 253.439 -96.3881 -1248.6 PRESSAVG: 858700 626.169 -26.9036 142.873 -26.9036 501.587 -1.17424 140.802 1.87457 -1043.76 GPRESSAVG: 858700 619.857 -24.8132 138.409 -22.967 512.467 -10.2712 135.083 10.3986 -1051.45 ENERGY: 858700 6393.2528 12226.5368 5102.3869 262.9754 -113584.7141 1150.5963 2.4455 0.0000 35450.6498 -52995.8705 310.5965 -88446.5204 -52802.6755 310.0526 -11942.6708 16.6901 454551.9030 27.9996 26.9589 SMD 858800 -10.2344 -11.4378 1.03659 0 0 -295.049 PRESSURE: 858800 -11312.7 -117.588 66.8019 -117.588 -11321.6 -174.065 56.6778 -166.546 -13009.1 GPRESSURE: 858800 780.761 -113.483 -64.8571 -130.482 920.798 -201.284 -12.3552 -100.395 -1173.88 PRESSAVG: 858800 581.572 12.1486 -89.3722 12.1486 494.076 -14.959 -95.9744 -14.1231 -1019.54 GPRESSAVG: 858800 590.354 18.2906 -94.1536 5.54354 493.15 -6.26239 -81.1638 -21.145 -1015.28 ENERGY: 858800 6363.1867 12329.8909 5056.7036 244.5470 -113587.2886 1296.9293 0.8910 0.0000 35358.4045 -52936.7355 309.7883 -88295.1400 -52750.7168 310.0187 -11881.1308 175.8927 455634.4555 18.7020 22.7424 SMD 858900 -10.0695 -11.3292 1.52096 0 0 -328.772 PRESSURE: 858900 -11605.4 -68.4681 160.008 -68.4681 -11822.8 12.8767 155.675 2.04494 -13261.8 GPRESSURE: 858900 785.605 -177.813 162.519 -207.738 485.813 28.1967 27.5841 -51.8478 -993.569 PRESSAVG: 858900 541.668 -57.0771 -15.9699 -57.0771 582.7 -78.9644 -22.8547 -81.3798 -1125.18 GPRESSAVG: 858900 547.017 -57.9264 -13.6226 -65.605 582.483 -77.7776 -40.8987 -81.5889 -1120.61 ENERGY: 858900 6413.7573 12286.2017 5069.1485 259.8508 -113652.4066 1214.0033 1.2235 0.0000 35408.7180 -52999.5035 310.2292 -88408.2215 -52806.9884 310.1622 -12230.0104 92.6162 455239.9221 -0.2701 2.9649 SMD 859000 -10.0017 -11.2698 1.32291 0 0 -315.081 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 859000 -12238.2 -65.3408 -197.44 -65.3408 -11568 202.951 -199.085 199.084 -13857.2 GPRESSURE: 859000 -24.2219 9.65518 173.458 26.3328 668.438 193.751 74.5149 247.501 -1520.23 PRESSAVG: 859000 536.421 -99.6777 -18.771 -99.6777 628.668 -69.293 -16.9684 -81.3041 -1120.94 GPRESSAVG: 859000 535.185 -115.325 -14.717 -80.1361 626.213 -74.2373 -15.9238 -74.7837 -1128.06 TIMING: 859000 CPU: 19961.8, 0.0230938/step Wall: 19961.8, 0.0230938/step, 32.9792 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 859000 6476.3736 12306.0185 5068.1675 233.4348 -113471.8337 1139.0469 1.5978 0.0000 35247.9359 -52999.2585 308.8205 -88247.1944 -52818.1098 309.0153 -12554.4802 -292.0046 455083.0700 14.7170 11.1123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 859000 WRITING COORDINATES TO DCD FILE AT STEP 859000 WRITING COORDINATES TO RESTART FILE AT STEP 859000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 859000 FINISHED WRITING RESTART VELOCITIES SMD 859100 -9.86347 -11.1567 1.35496 0 0 -317.377 PRESSURE: 859100 -11880.4 85.3508 216.378 85.3508 -11998.1 -43.5965 208.654 -53.4005 -12925.3 GPRESSURE: 859100 882.644 -3.15404 194.714 171.419 622.938 208.27 208.694 -27.7712 -634.153 PRESSAVG: 859100 573.218 77.6785 -6.30898 77.6785 595.473 -14.2228 -11.3612 -18.1675 -1184.35 GPRESSAVG: 859100 574.424 88.4225 -14.5115 62.7656 592.124 -18.3512 -4.79659 -26.2337 -1177.94 ENERGY: 859100 6420.5686 12392.2945 5117.9339 235.6199 -113989.3129 1501.5027 2.0534 0.0000 35226.3614 -53092.9784 308.6315 -88319.3398 -52912.8278 309.9709 -12267.9407 290.4763 454145.3857 -5.2202 -3.7986 SMD 859200 -9.88298 -11.173 1.60536 0 0 -334.844 PRESSURE: 859200 -11500.2 56.2377 79.075 56.2377 -12254.1 -94.4437 73.7267 -105.139 -13139.3 GPRESSURE: 859200 885.021 -107.129 -5.164 -24.0725 199.056 14.4293 42.043 -72.3197 -1057.67 PRESSAVG: 859200 646.592 -26.0809 -101.824 -26.0809 516.157 -110.532 -106.761 -120.848 -1164.3 GPRESSAVG: 859200 638.69 -24.6221 -94.6523 -25.6874 524.005 -114.185 -101.007 -111.784 -1165.55 ENERGY: 859200 6423.4950 12336.3493 5094.7046 242.2489 -113522.3634 1209.9929 1.7573 0.0000 35128.5389 -53085.2764 307.7744 -88213.8153 -52898.2779 309.7184 -12297.8688 8.8029 453950.7961 -0.5183 -0.9525 SMD 859300 -10.0907 -10.9372 1.54081 0 0 -330.429 PRESSURE: 859300 -11465.6 -87.5659 -20.3877 -87.5659 -11576.4 22.2171 -35.9297 16.7782 -12698.7 GPRESSURE: 859300 1190.48 123.941 -67.2358 -95.3102 955.524 244.337 -42.2186 -53.6639 -510.304 PRESSAVG: 859300 634.915 -51.2628 -17.1543 -51.2628 513.949 -67.3467 -28.5458 -76.6882 -1221.14 GPRESSAVG: 859300 640.48 -57.2208 -19.7693 -41.8454 503.272 -52.5958 -29.4416 -85.7926 -1218.77 ENERGY: 859300 6395.4311 12117.1297 5078.2235 238.7938 -113919.0191 1582.3110 3.5119 0.0000 35232.9836 -53270.6346 308.6895 -88503.6182 -53090.5114 309.3385 -11913.5796 545.2321 454015.9189 -24.0906 -25.0069 SMD 859400 -10.2333 -11.2453 1.72617 0 0 -343.377 PRESSURE: 859400 -11843.9 29.1505 -37.847 29.1505 -12041.2 56.6427 -43.8328 53.0849 -13815 GPRESSURE: 859400 425.856 -122.985 -82.3535 -52.4258 316.227 -161.455 19.0365 165.136 -1703.86 PRESSAVG: 859400 654.362 48.6592 -65.3981 48.6592 610.762 -24.7641 -74.8951 -28.5902 -1258.99 GPRESSAVG: 859400 648.653 50.0982 -68.5869 43.4616 611.231 -32.9492 -77.3193 -25.6393 -1260.84 ENERGY: 859400 6447.8519 12153.7027 5122.5559 237.3567 -113426.0105 1123.7332 2.8331 0.0000 35108.9365 -53229.0404 307.6027 -88337.9769 -53041.5250 307.9288 -12566.6932 -320.5940 456423.6892 2.0438 -0.3189 SMD 859500 -9.96854 -11.1779 1.55014 0 0 -331.216 PRESSURE: 859500 -11781.3 -454.891 -396.556 -454.891 -11765.7 238.957 -405.451 230.823 -13635.4 GPRESSURE: 859500 335.082 -255.121 -314.365 -321.536 437.57 113.317 -180.977 142.539 -1599.01 PRESSAVG: 859500 663.706 -38.6552 -94.8616 -38.6552 610.794 27.1518 -106.324 23.4491 -1253.69 GPRESSAVG: 859500 663.21 -38.1012 -90.9976 -40.4697 607.521 32.8607 -101.597 21.4068 -1254.94 ENERGY: 859500 6387.4941 12074.4729 5085.0132 223.6730 -113474.3779 1206.4501 3.5077 0.0000 35240.3190 -53253.4479 308.7538 -88493.7669 -53061.1736 308.3548 -12394.1621 -275.4517 455431.0283 6.9363 5.2644 SMD 859600 -10.2675 -11.1983 1.62114 0 0 -336.219 PRESSURE: 859600 -11934.8 29.4448 42.4042 29.4448 -11920.6 -267.587 48.195 -277.694 -13701.4 GPRESSURE: 859600 219.261 61.7174 -90.8835 3.7331 109.316 -111.191 -118.016 -166.784 -1618.62 PRESSAVG: 859600 603.272 38.754 -31.5251 38.754 546.094 137.226 -29.7312 125.997 -1198.98 GPRESSAVG: 859600 609.673 38.6311 -25.3058 47.2894 549.606 131.103 -31.8022 124.919 -1202.58 ENERGY: 859600 6474.3239 12149.7947 5059.0156 248.4233 -113202.3422 991.0440 2.1508 0.0000 35004.7425 -53272.8476 306.6898 -88277.5900 -53085.9553 308.2565 -12518.9538 -430.0152 456658.4286 -16.5385 -14.4323 SMD 859700 -10.4396 -11.1561 1.12964 0 0 -302.139 PRESSURE: 859700 -11629.8 -288.217 -34.4322 -288.217 -11631.8 243.982 -30.0699 237.807 -13397.7 GPRESSURE: 859700 817.168 -119.723 -17.7146 -201.059 461.453 81.2726 -133.6 318.438 -1338.21 PRESSAVG: 859700 591.643 -71.3367 -115.77 -71.3367 568.076 0.266066 -110.636 -7.44134 -1223.42 GPRESSAVG: 859700 588.826 -76.175 -119.099 -66.3185 573.161 -1.05181 -106.223 -3.41681 -1226.09 ENERGY: 859700 6406.0197 12243.4903 5062.4825 248.8607 -113805.6129 1371.0459 1.5655 0.0000 35204.5746 -53267.5737 308.4406 -88472.1483 -53082.6556 308.6940 -12219.7850 -19.8635 456202.8505 -21.2348 -21.3669 SMD 859800 -10.2232 -11.2781 1.58823 0 0 -334.071 PRESSURE: 859800 -11879.1 60.6049 -128.697 60.6049 -11254.8 -187.369 -132.236 -196.147 -13225.9 GPRESSURE: 859800 587.297 -47.7857 -102.118 -138.992 917.106 -233.679 -155.909 -27.9366 -1238.09 PRESSAVG: 859800 624.978 -36.0462 -14.901 -36.0462 596.117 52.637 -15.234 47.8135 -1191.37 GPRESSAVG: 859800 623.692 -34.9757 -19.3908 -40.6343 589.911 58.3514 -28.4828 51.1795 -1189.35 ENERGY: 859800 6340.3357 12239.8588 5053.2932 242.7234 -113646.0145 1390.6026 2.3398 0.0000 35211.2589 -53165.6020 308.4992 -88376.8610 -52980.7951 309.1502 -12119.9191 88.7722 455498.3568 9.9097 8.0832 SMD 859900 -9.75617 -11.0881 1.43937 0 0 -323.798 PRESSURE: 859900 -11761.9 -229.224 -304.209 -229.224 -11043.5 -169.564 -295.735 -185.494 -13350.1 GPRESSURE: 859900 507.114 19.5351 -147.88 -252.64 757.656 -85.6731 -193.63 -167.828 -1391.7 PRESSAVG: 859900 584.908 -5.62123 -143.829 -5.62123 585.065 -115.203 -144.72 -124.54 -1227.2 GPRESSAVG: 859900 586.797 6.47786 -140.378 -11.3029 590.699 -117.624 -134.8 -125.269 -1226.07 ENERGY: 859900 6464.4692 12217.3799 5098.2399 245.2063 -113807.0608 1373.0972 1.8764 0.0000 35381.4291 -53025.3628 309.9901 -88406.7919 -52837.9532 309.6389 -12051.8407 -42.3093 455955.0809 -19.0768 -16.1907 SMDTITLE: TS CURRENT_POSITION FORCE SMD 860000 -10.2269 -10.9697 1.09344 0 0 -299.833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 860000 -11102.1 183.42 132.116 183.42 -11314.3 -316.341 139.747 -338.438 -13243.1 GPRESSURE: 860000 758.329 208.859 189.945 115.016 890.272 -321.292 210.146 -110.709 -1323.22 PRESSAVG: 860000 644.699 -2.37949 -15.0621 -2.37949 648.048 16.146 -9.16061 -1.21422 -1306.3 GPRESSAVG: 860000 651.374 -7.24022 -12.7946 -11.5644 646.719 25.6936 -11.3374 -0.526193 -1300.5 TIMING: 860000 CPU: 19984.9, 0.0231219/step Wall: 19984.9, 0.0231219/step, 33.0129 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860000 6410.4221 12287.8521 5092.7870 233.0140 -113603.1000 1381.5650 3.0633 0.0000 35188.9454 -53005.4512 308.3037 -88194.3966 -52817.7463 309.6838 -11886.4898 108.4588 455552.9891 -4.5165 -0.8037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 860000 WRITING COORDINATES TO DCD FILE AT STEP 860000 WRITING COORDINATES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART VELOCITIES SMD 860100 -10.19 -11.1066 0.959792 0 0 -290.616 PRESSURE: 860100 -11342.3 -73.9107 -237.175 -73.9107 -11495.6 -74.7803 -228.352 -96.813 -13481 GPRESSURE: 860100 731.893 146.225 -95.8003 -45.6169 925.045 -57.7807 100.197 152.606 -1194.27 PRESSAVG: 860100 592.288 25.1469 -39.8099 25.1469 682.421 -78.6755 -32.4475 -101.273 -1252.97 GPRESSAVG: 860100 589.921 19.3027 -43.3022 36.0186 681.052 -81.5179 -32.5365 -95.7573 -1254.06 ENERGY: 860100 6398.2498 12238.9308 5050.1047 257.2595 -113499.6459 1380.0996 2.7117 0.0000 35152.4397 -53019.8501 307.9838 -88172.2898 -52825.2400 309.6142 -12106.2801 154.2245 456365.9400 7.2459 5.6371 SMD 860200 -10.1099 -11.3135 1.39372 0 0 -320.835 PRESSURE: 860200 -11393.7 342.979 56.3414 342.979 -11706.1 -566.461 55.7412 -594.756 -13464 GPRESSURE: 860200 657.581 261.752 36.1745 267.047 747.58 -303.153 87.5626 -402.097 -1196.75 PRESSAVG: 860200 709.54 34.5483 -66.1689 34.5483 485.633 -96.1462 -58.8866 -127.393 -1228.18 GPRESSAVG: 860200 701.062 30.2973 -66.0895 40.1621 486.008 -92.1821 -52.69 -133.183 -1228.7 ENERGY: 860200 6423.6897 12177.7251 5131.5227 244.4971 -113423.1650 1219.9126 4.6250 0.0000 35165.0943 -53056.0984 308.0947 -88221.1927 -52874.0148 308.5621 -12187.9238 69.4713 456440.2570 -11.0013 -13.8781 LDB: ============= START OF LOAD BALANCING ============== 20034 LDB: ============== END OF LOAD BALANCING =============== 20034 SMD 860300 -10.2234 -11.2517 0.999529 0 0 -293.516 PRESSURE: 860300 -11441.5 -43.5918 62.1725 -43.5918 -11493.8 -73.4505 66.6436 -97.3958 -13689.9 GPRESSURE: 860300 831.933 -60.9064 123.635 -4.51131 869.526 89.7892 2.35947 143.781 -1069.06 PRESSAVG: 860300 654.384 137.193 -4.74617 137.193 663.297 -136.081 -4.62807 -161.215 -1320.42 GPRESSAVG: 860300 650.612 142.889 -6.27849 139.655 668.254 -137.933 1.46437 -161.611 -1324.69 ENERGY: 860300 6459.5050 12247.2946 5063.6224 255.9620 -113753.3646 1418.7843 4.2315 0.0000 35305.7357 -52998.2292 309.3269 -88303.9649 -52814.4790 308.9919 -12208.3886 210.8002 455842.4568 -0.9129 -1.9410 LDB: ============= START OF LOAD BALANCING ============== 20036.3 LDB: TIME 20036.3 LOAD: AVG 1.5297 MAX 1.58005 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24773 LDB: TIME 20036.3 LOAD: AVG 1.5297 MAX 1.58005 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24773 LDB: ============== END OF LOAD BALANCING =============== 20036.3 SMD 860400 -10.079 -11.1806 1.55036 0 0 -331.856 PRESSURE: 860400 -12492.9 156.126 -125.78 156.126 -12206.2 -387.915 -120.456 -401.622 -14368 GPRESSURE: 860400 -100.322 63.6465 -56.9668 43.0265 366.719 -10.8102 84.7393 -154.948 -1613.99 PRESSAVG: 860400 594.099 80.8987 41.0417 80.8987 721.63 -5.12317 47.5391 -25.2228 -1190.25 GPRESSAVG: 860400 596.775 78.7614 36.808 67.1676 714.861 -11.1168 26.0001 -20.2697 -1184.81 ENERGY: 860400 6442.4907 12289.0813 5095.6117 259.0532 -113581.9700 1190.6265 2.1480 0.0000 35385.8045 -52917.1542 310.0284 -88302.9586 -52729.7210 310.2472 -13022.3631 -449.1990 456497.3442 41.8263 42.2766 SMD 860500 -10.0511 -10.9141 1.43689 0 0 -324.043 PRESSURE: 860500 -11346.3 542.768 111.73 542.768 -11715.2 -288.592 110.135 -299.847 -13145.8 GPRESSURE: 860500 752.435 314.2 223.999 293.693 879.192 43.689 181.031 -109.659 -810.283 PRESSAVG: 860500 531.539 162.049 90.4693 162.049 657.97 -54.9673 89.4232 -67.1946 -1254.43 GPRESSAVG: 860500 531.465 167.341 83.3128 160.973 657.136 -54.4576 92.4206 -70.7464 -1258.46 ENERGY: 860500 6385.3962 12209.8874 5146.9073 243.1177 -113773.9420 1462.0656 1.8376 0.0000 35384.4807 -52940.2495 310.0168 -88324.7302 -52746.8332 309.9563 -12069.0848 273.7814 456275.5084 -21.6401 -23.2865 SMD 860600 -10.5569 -11.1165 1.42332 0 0 -323.169 PRESSURE: 860600 -11380.3 167.396 188.465 167.396 -11752 126.862 187.332 115.518 -12940.2 GPRESSURE: 860600 742.62 -17.8698 127.366 112.143 601.183 224.921 67.4005 236.979 -1095.73 PRESSAVG: 860600 590.948 120.628 158.032 120.628 601.549 76.4622 157.525 66.7102 -1166.62 GPRESSAVG: 860600 584.572 116.777 169.606 125.546 594.851 77.058 166.212 60.354 -1174.05 ENERGY: 860600 6364.7605 12351.5516 5086.3691 249.0607 -113657.3891 1406.0888 1.9615 0.0000 35345.4001 -52852.1968 309.6744 -88197.5968 -52670.4040 310.2706 -12024.1715 82.6900 456780.8616 8.6245 1.7912 SMD 860700 -10.2106 -10.8575 1.18873 0 0 -306.94 PRESSURE: 860700 -11615.3 -217.84 90.8814 -217.84 -11230.4 74.0976 96.5638 65.3981 -13359.6 GPRESSURE: 860700 364.397 87.2761 80.5152 -98.7848 557.109 221.432 -74.9894 66.3525 -1530.86 PRESSAVG: 860700 563.575 140.513 212.922 140.513 566.686 67.7146 215.408 57.0285 -1169.69 GPRESSAVG: 860700 572.715 134.799 204.458 143.595 574.092 61.6715 214.701 58.642 -1170.62 ENERGY: 860700 6300.3552 12333.2887 5078.5069 239.9196 -113184.2322 1003.9527 0.8716 0.0000 35380.5827 -52846.7548 309.9827 -88227.3375 -52661.5629 310.1230 -12068.3964 -203.1191 456320.0803 -13.1436 -7.9370 SMD 860800 -9.71758 -11.0364 1.31507 0 0 -315.787 PRESSURE: 860800 -11727.1 171.872 -131.018 171.872 -11430.4 7.56693 -126.389 0.948144 -14049.1 GPRESSURE: 860800 204.04 154.176 -108.073 69.781 441.131 -111.618 -110.161 -82.193 -1929.17 PRESSAVG: 860800 567.903 99.5396 26.4938 99.5396 730.868 -1.28987 28.9408 -7.21251 -1262.01 GPRESSAVG: 860800 572.6 101.827 36.1292 106.297 722.856 -0.397383 26.1312 -4.09234 -1253.46 ENERGY: 860800 6464.9915 12175.9596 5110.4008 255.0012 -113187.4811 1194.1445 1.2693 0.0000 35181.9554 -52803.7589 308.2424 -87985.7143 -52611.8078 309.8717 -12402.1880 -427.9997 455589.0589 12.2536 13.9982 SMD 860900 -10.2173 -10.8611 1.28948 0 0 -314.079 PRESSURE: 860900 -12057.6 244.489 245.357 244.489 -11907.2 248.099 251.039 243.891 -12969.1 GPRESSURE: 860900 189.734 -25.3633 8.42767 175.951 545.882 45.5828 174.968 -4.88805 -832.332 PRESSAVG: 860900 536.139 89.6419 86.5137 89.6419 685.297 27.7718 87.9812 23.0491 -1172.75 GPRESSAVG: 860900 532.021 92.6084 83.9914 83.3578 698.387 27.3346 93.1821 15.4277 -1172.97 ENERGY: 860900 6461.9706 12353.0967 5132.2652 242.2502 -113408.0114 1203.9347 1.8788 0.0000 35183.6760 -52828.9393 308.2575 -88012.6153 -52648.4353 309.7112 -12311.3185 -32.2385 455527.5254 16.2293 19.1466 SMD 861000 -10.0777 -11.312 1.26984 0 0 -312.783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 861000 -11740.8 615.913 37.3161 615.913 -11394.6 -163.366 38.3911 -172.483 -12909.2 GPRESSURE: 861000 875.494 356.321 -10.31 449.936 1138.12 -200.029 -287.619 -286.856 -590.335 PRESSAVG: 861000 630.775 121.236 138.86 121.236 695.144 18.0944 140.559 13.0849 -1236.76 GPRESSAVG: 861000 630.971 111.155 138.912 109.125 695.137 11.8708 142.343 22.8242 -1239.19 TIMING: 861000 CPU: 20008.1, 0.0232088/step Wall: 20008.1, 0.0232088/step, 33.1305 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 861000 6326.7992 12292.0053 5141.5677 231.4727 -113752.9362 1549.4758 1.5698 0.0000 35344.1672 -52865.8783 309.6636 -88210.0456 -52683.4612 309.8850 -12014.8422 474.4258 455257.6627 29.7189 28.9735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 861000 WRITING COORDINATES TO DCD FILE AT STEP 861000 WRITING COORDINATES TO RESTART FILE AT STEP 861000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 861000 FINISHED WRITING RESTART VELOCITIES SMD 861100 -10.2113 -11.0594 1.67701 0 0 -341.142 PRESSURE: 861100 -12013.8 107.05 75.1507 107.05 -11824.7 -200.586 70.6328 -205.211 -14182.8 GPRESSURE: 861100 615.689 180.22 13.7988 44.1809 478.609 -88.8024 -32.6595 -143.73 -1778.9 PRESSAVG: 861100 570.367 94.6437 98.7722 94.6437 691.949 -2.55689 104.224 -14.7636 -1256.07 GPRESSAVG: 861100 572.661 108.617 85.171 112.782 679.407 4.3143 99.9921 -24.2194 -1257.59 ENERGY: 861100 6447.9448 12172.8900 5107.6705 239.3944 -113331.3128 1108.2892 0.9328 0.0000 35471.9590 -52782.2321 310.7832 -88254.1911 -52591.5324 310.8208 -12673.7590 -228.2020 455842.4261 2.0814 -1.8401 SMD 861200 -10.4276 -11.3982 1.36723 0 0 -319.689 PRESSURE: 861200 -11475.1 478.565 131.399 478.565 -12196.9 -35.4121 131.152 -40.8705 -13138.5 GPRESSURE: 861200 746.337 159.435 161.732 220.49 219.765 51.3679 137.598 -1.38528 -951.007 PRESSAVG: 861200 551.074 154.365 65.0172 154.365 622.027 -10.8344 64.4338 -13.3433 -1189.22 GPRESSAVG: 861200 550.279 157.344 65.2281 149.266 623.292 -9.88983 73.3222 0.457939 -1185.47 ENERGY: 861200 6446.1175 12199.7573 5172.0953 232.1712 -113416.0852 1175.1304 2.6190 0.0000 35354.0682 -52834.1263 309.7504 -88188.1946 -52656.3483 311.0583 -12270.1786 5.0316 454594.4447 -5.3717 -3.9647 SMD 861300 -10.1976 -11.1377 1.52472 0 0 -330.701 PRESSURE: 861300 -11517.5 466.385 64.772 466.385 -10639.5 33.1887 67.697 36.4601 -13283.4 GPRESSURE: 861300 625.751 169.406 48.7573 185.552 1165.52 201.529 47.8326 298.388 -949.689 PRESSAVG: 861300 493.333 31.3314 101.161 31.3314 476.324 68.6102 100.034 67.9802 -1036.44 GPRESSAVG: 861300 488.445 31.9605 111.899 27.5995 479.045 78.1312 90.4899 59.4802 -1039.7 ENERGY: 861300 6376.5156 12314.1309 5097.6798 261.0256 -113530.9299 1261.3995 1.0956 0.0000 35364.1496 -52854.9334 309.8387 -88219.0830 -52678.2243 310.2243 -11813.4689 280.5272 453936.1901 -22.2623 -24.0696 SMD 861400 -10.1798 -11.627 1.4437 0 0 -325.141 PRESSURE: 861400 -12389.7 61.2356 444.883 61.2356 -11429.3 189.338 460.542 180.398 -13669.7 GPRESSURE: 861400 -39.1205 104.49 358.325 22.6553 385.12 266.258 287.135 201.801 -1193.59 PRESSAVG: 861400 520.342 50.1808 186.757 50.1808 695.402 167.44 199.253 163.503 -1202.73 GPRESSAVG: 861400 521.617 47.7419 194.795 52.5112 691.768 156.424 194.238 157.66 -1200.25 ENERGY: 861400 6455.4582 12292.2729 5121.3802 257.2489 -113557.3298 1136.4155 0.7736 0.0000 35349.4607 -52944.3199 309.7100 -88293.7806 -52758.1634 310.6177 -12496.2083 -282.5300 453949.9364 4.3382 4.3793 SMD 861500 -10.4742 -11.3575 1.98296 0 0 -362.678 PRESSURE: 861500 -11950.9 -414.139 76.9925 -414.139 -11350.4 4.71158 72.5115 5.79432 -13473.5 GPRESSURE: 861500 681.272 -257.152 64.1703 -155.743 548.611 98.9428 25.3394 -14.5933 -1462.94 PRESSAVG: 861500 534.663 38.4822 96.732 38.4822 678.217 162.721 98.001 161.607 -1098.97 GPRESSAVG: 861500 534.003 28.2264 91.2897 41.8302 679.246 165.598 97.0388 161.268 -1100.45 ENERGY: 861500 6538.0918 12316.3281 5142.9531 230.7322 -113425.2179 1176.7707 0.6341 0.0000 35090.1598 -52929.5481 307.4382 -88019.7079 -52743.8383 310.1264 -12258.2610 -77.6857 454326.4429 37.9708 37.6010 SMD 861600 -10.0541 -11.4734 1.14948 0 0 -304.838 PRESSURE: 861600 -12200 -309.517 -90.7167 -309.517 -11731.5 10.5156 -92.7795 10.5113 -13503.2 GPRESSURE: 861600 265.504 84.9037 -203.916 -54.2339 477.589 -55.1914 -22.2622 -62.8021 -1378.63 PRESSAVG: 861600 598.477 -79.2203 64.4073 -79.2203 594.849 174.771 57.9328 173.386 -1225.97 GPRESSAVG: 861600 596.688 -68.8418 67.9926 -86.8006 598.918 163.284 64.5418 175.946 -1227.58 ENERGY: 861600 6445.2973 12187.6008 5079.5956 252.0774 -113371.7280 1045.4312 0.7841 0.0000 35466.6234 -52894.3182 310.7365 -88360.9416 -52699.1066 310.0767 -12478.2433 -211.8467 454928.2525 -10.8798 -10.6580 SMD 861700 -10.3726 -11.5467 1.64205 0 0 -339.13 PRESSURE: 861700 -11891.5 -210.615 -38.0905 -210.615 -11728.7 162.08 -37.2546 172.302 -13394.5 GPRESSURE: 861700 220.958 68.9379 -46.7585 -92.6499 464.543 251.058 -46.3106 185.82 -1177.15 PRESSAVG: 861700 555.115 -19.3126 55.1572 -19.3126 673.6 29.6594 51.2873 37.7426 -1168.47 GPRESSAVG: 861700 549.082 -18.8452 52.3795 -17.331 674.874 23.6527 44.7362 45.1233 -1163.45 ENERGY: 861700 6488.7210 12164.4875 5130.0545 235.4741 -113543.2751 1169.0445 0.7659 0.0000 35338.2251 -53016.5026 309.6115 -88354.7277 -52832.2095 310.7117 -12338.1969 -163.8825 454901.1750 20.0802 20.1700 SMD 861800 -9.97498 -11.2249 0.968433 0 0 -292.398 PRESSURE: 861800 -11355.6 185.582 -55.7972 185.582 -11197 -234.484 -56.7434 -235.806 -13028.2 GPRESSURE: 861800 599.563 250.531 -20.8861 301.929 808.216 46.4698 -99.2371 87.5532 -891.617 PRESSAVG: 861800 464.403 -18.2783 28.8532 -18.2783 571.596 79.0433 29.4617 81.5553 -1014.22 GPRESSAVG: 861800 462.86 -19.2235 21.8611 -19.3744 567.343 103.588 36.8546 83.7839 -1009.7 ENERGY: 861800 6349.5808 12163.3828 5071.5696 254.1694 -113358.4877 996.5916 0.5167 0.0000 35405.5507 -53117.1261 310.2014 -88522.6768 -52933.0324 309.2719 -11860.2334 172.0542 455940.4934 7.2614 6.8352 SMD 861900 -10.5331 -11.469 1.26357 0 0 -312.973 PRESSURE: 861900 -11428.9 179.819 247.06 179.819 -11047.8 3.74112 238.499 -2.32126 -12626.7 GPRESSURE: 861900 606.475 174.816 342.634 194.003 992.485 144.073 235.639 -67.8391 -548.867 PRESSAVG: 861900 508.705 -0.0264579 24.6107 -0.0264579 570.269 -55.308 19.0495 -61.09 -1147.4 GPRESSAVG: 861900 517.35 -9.9311 35.4869 -4.24032 576.028 -68.6111 20.13 -69.9905 -1147.74 ENERGY: 861900 6323.2480 12250.1783 5074.2662 236.9103 -113750.3312 1360.6530 2.0674 0.0000 35349.1793 -53153.8287 309.7075 -88503.0081 -52964.3909 308.8067 -11701.1395 350.0311 455132.3883 -22.8104 -18.1204 SMD 862000 -10.022 -11.2658 1.5014 0 0 -329.567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 862000 -12072.5 96.5057 510.673 96.5057 -11880.2 48.0898 507.461 45.946 -13722.3 GPRESSURE: 862000 15.2731 137.612 356.361 145.023 290.109 157.404 439.705 96.5452 -1690.34 PRESSAVG: 862000 522.206 26.2905 56.1859 26.2905 543.881 -76.605 51.7751 -78.0035 -1065.31 GPRESSAVG: 862000 533.08 36.0544 53.4423 29.3538 543.996 -69.4865 51.1444 -73.0161 -1078.01 TIMING: 862000 CPU: 20031.3, 0.0231686/step Wall: 20031.3, 0.0231686/step, 33.0667 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 862000 6356.2091 12295.8029 5071.2816 239.4829 -113322.9293 897.4071 2.1925 0.0000 35249.4386 -53211.1146 308.8337 -88460.5532 -53024.1892 308.6131 -12558.3130 -461.6517 455212.3852 0.2583 -0.3122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 862000 WRITING COORDINATES TO DCD FILE AT STEP 862000 WRITING COORDINATES TO RESTART FILE AT STEP 862000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 862000 FINISHED WRITING RESTART VELOCITIES SMD 862100 -10.2507 -11.371 1.27394 0 0 -313.832 PRESSURE: 862100 -11647.4 65.4661 206.685 65.4661 -11437.9 358.946 196.557 364.03 -13407 GPRESSURE: 862100 893.982 -36.9283 183.931 27.7604 714.394 158.52 174.689 196.446 -1363 PRESSAVG: 862100 592.531 8.96063 92.5715 8.96063 731.942 118.351 90.2509 118.864 -1336.91 GPRESSAVG: 862100 582.989 -1.5898 85.8629 6.3835 729.863 119.87 84.0702 120.931 -1325.35 ENERGY: 862100 6345.8797 12202.7130 5118.8187 248.2565 -113776.5373 1211.4446 1.1382 0.0000 35386.2765 -53262.0100 310.0325 -88648.2865 -53074.7889 309.4484 -12164.0966 81.7912 453878.9964 -4.1445 -4.1651 SMD 862200 -9.96032 -11.2803 1.56796 0 0 -334.33 PRESSURE: 862200 -11541.2 -38.7409 455.015 -38.7409 -11704.7 21.9323 443.624 24.1463 -13134 GPRESSURE: 862200 1003.82 -5.20386 285.754 147.842 742.225 134.693 242.961 -153.335 -1137.2 PRESSAVG: 862200 604.563 25.1869 94.3619 25.1869 632.533 121.414 85.3951 121.659 -1247.14 GPRESSAVG: 862200 606.657 28.8457 95.4493 34.2681 633.917 110.978 90.064 120.614 -1255.46 ENERGY: 862200 6442.4899 12347.5552 5072.0404 233.1307 -113751.8951 1231.4792 1.6007 0.0000 35160.1348 -53263.4643 308.0512 -88423.5991 -53078.8464 309.3069 -12126.6372 202.9511 454840.0055 -3.3485 -4.9618 SMD 862300 -10.1842 -11.3031 1.14806 0 0 -305.225 PRESSURE: 862300 -11716.8 -141.871 455.181 -141.871 -11990.1 195.668 447.935 206.431 -12977.2 GPRESSURE: 862300 805.925 -108.741 255.139 -142.975 424.719 229.5 300.976 201.601 -828.659 PRESSAVG: 862300 604.416 38.4368 16.22 38.4368 499.118 123.525 9.20442 131.166 -1130.47 GPRESSAVG: 862300 604.015 37.9674 18.9235 37.9155 495.332 136.812 3.836 126 -1124.56 ENERGY: 862300 6385.2563 12219.3200 5092.5118 248.0303 -113468.0575 1174.9921 0.6380 0.0000 35181.1572 -53166.1518 308.2354 -88347.3090 -52981.4301 308.4179 -12228.0424 133.9949 455328.0835 -8.9773 -8.4048 SMD 862400 -9.94018 -11.3662 1.17842 0 0 -307.404 PRESSURE: 862400 -11582.8 207.987 43.587 207.987 -11768.5 88.8576 46.7198 92.3837 -13764.2 GPRESSURE: 862400 694.724 212.122 21.8914 142.288 317.455 -45.3877 233.095 71.6055 -1652.76 PRESSAVG: 862400 617.713 32.3504 109.89 32.3504 542.153 70.4326 102.712 80.0668 -1050.21 GPRESSAVG: 862400 610.844 34.2524 103.762 28.0359 537.132 62.7737 111.579 74.5955 -1052.34 ENERGY: 862400 6521.1416 12299.2718 5095.5766 246.7051 -113400.1442 1013.6847 1.7411 0.0000 35047.7248 -53174.2985 307.0664 -88222.0233 -52989.3594 309.0461 -12371.8122 -213.5271 455383.7585 36.5534 31.8774 SMD 862500 -10.0353 -11.2233 1.00382 0 0 -295.343 PRESSURE: 862500 -11280 102.133 -106.276 102.133 -11660.1 -346.251 -98.2436 -348.151 -13929.9 GPRESSURE: 862500 735.916 -15.7408 -66.418 80.0853 586.869 -145.816 -152.753 -58.9735 -1486.05 PRESSAVG: 862500 697.211 82.8439 -4.84476 82.8439 545.342 -74.4698 1.15311 -73.1151 -1286.2 GPRESSAVG: 862500 692.133 88.6072 -0.225021 82.9838 556.68 -75.8037 -4.49122 -58.5348 -1286.56 ENERGY: 862500 6434.3907 12329.9420 5071.2574 227.4175 -113366.3552 1143.4051 1.3182 0.0000 35038.7607 -53119.8635 306.9878 -88158.6243 -52938.7991 308.7334 -12290.0059 -54.4232 456405.3255 -14.5496 -12.5819 SMD 862600 -10.08 -11.4514 1.49698 0 0 -329.676 PRESSURE: 862600 -11327.9 125.746 -533.413 125.746 -11443.4 -398.817 -535.428 -412.157 -13499.4 GPRESSURE: 862600 1095.96 178.079 -391.217 3.64794 867.515 -295.399 -417.599 -180.028 -1310.66 PRESSAVG: 862600 699.995 144.513 0.487228 144.513 577.864 -43.0412 1.21011 -52.085 -1296.51 GPRESSAVG: 862600 713.739 141.531 -12.7714 147.164 579.447 -38.87 -0.225728 -59.8641 -1299.89 ENERGY: 862600 6347.1767 12266.9574 5010.7813 214.9118 -113956.2690 1575.4021 1.7735 0.0000 35354.4546 -53184.8117 309.7537 -88539.2663 -53004.6652 309.4343 -12090.2423 217.6070 454839.9256 -6.2172 -2.2331 SMD 862700 -10.1058 -11.3121 1.44815 0 0 -326.354 PRESSURE: 862700 -11535 250.71 118.266 250.71 -11163.5 -345.716 123.39 -354.852 -13238.2 GPRESSURE: 862700 729.605 274.818 -89.6359 281.316 1083.15 -309.286 12.847 -234.008 -1281.42 PRESSAVG: 862700 648.634 119.087 9.69246 119.087 663.909 -122.613 14.2778 -135.268 -1284.21 GPRESSAVG: 862700 638.221 127.336 22.5848 117.499 660.723 -133.443 11.3472 -135.769 -1284.04 ENERGY: 862700 6378.9323 12264.5866 5012.8844 238.9725 -113488.9137 1327.3552 2.5446 0.0000 35040.3889 -53223.2492 307.0021 -88263.6380 -53040.6330 308.6712 -11978.9049 177.1130 455709.8720 9.4449 4.9695 SMD 862800 -10.165 -11.4347 1.67948 0 0 -342.496 PRESSURE: 862800 -11523 220.908 273.418 220.908 -11275.7 -266.525 277.695 -268.999 -13233 GPRESSURE: 862800 744.153 315.077 167.868 270.273 896.666 -192.313 -35.7954 -326.737 -1201 PRESSAVG: 862800 519.754 122.418 47.8545 122.418 642.711 -87.4381 56.9912 -96.5058 -1216.42 GPRESSAVG: 862800 531.374 121.121 44.2022 113.826 637.086 -79.4335 63.5214 -80.7466 -1212.41 ENERGY: 862800 6392.2482 12260.7377 5064.8270 251.3092 -113699.5962 1375.5229 3.4736 0.0000 35152.3950 -53199.0826 307.9834 -88351.4776 -53012.6146 307.9583 -12010.5732 146.6048 455118.7252 -17.9864 -14.6494 SMD 862900 -10.2938 -11.3576 1.59074 0 0 -336.399 PRESSURE: 862900 -12058.4 -21.0819 386.639 -21.0819 -11670.3 -10.2621 397.54 -17.6516 -13386.2 GPRESSURE: 862900 521.223 221.723 15.049 171.47 620.939 78.1686 228.704 -140.769 -1187.77 PRESSAVG: 862900 688.639 51.995 37.0505 51.995 615.577 -3.73754 44.5816 -7.99921 -1337.38 GPRESSAVG: 862900 681.365 46.1265 47.5362 47.6143 622.032 0.169798 30.6133 -20.3653 -1333.9 ENERGY: 862900 6481.5252 12215.8413 5031.0478 240.0673 -113650.7711 1466.5499 2.2212 0.0000 35057.1024 -53156.4160 307.1485 -88213.5184 -52972.4755 309.2899 -12371.6152 -15.2023 453569.1143 -11.0546 -10.1670 SMD 863000 -10.2684 -11.396 1.27141 0 0 -314.282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 863000 -11319.7 -141.508 -190.486 -141.508 -12291.8 -24.4227 -186.166 -35.566 -13555.7 GPRESSURE: 863000 757.769 -92.4284 -198.923 42.4953 438.195 18.4124 -109.885 117.909 -1090.92 PRESSAVG: 863000 642.258 104.268 47.1432 104.268 639.584 -9.82018 53.0773 -19.2802 -1298.47 GPRESSAVG: 863000 645.59 95.7672 42.9593 123.499 640.351 -12.9383 63.5798 -23.6703 -1307.24 TIMING: 863000 CPU: 20054.5, 0.0231997/step Wall: 20054.5, 0.0231997/step, 33.1046 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 863000 6450.1563 12259.9992 5063.8799 247.5773 -113626.4978 1281.5932 1.3911 0.0000 35166.7143 -53155.1865 308.1089 -88321.9007 -52974.1276 309.3199 -12389.0398 35.0130 454422.5846 -5.5425 -7.0986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 863000 WRITING COORDINATES TO DCD FILE AT STEP 863000 WRITING COORDINATES TO RESTART FILE AT STEP 863000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 863000 FINISHED WRITING RESTART VELOCITIES SMD 863100 -10.0022 -11.517 1.40156 0 0 -323.394 PRESSURE: 863100 -10984.2 124.722 36.2371 124.722 -11882.3 -100.661 47.6389 -120.609 -13643.4 GPRESSURE: 863100 880.099 295.768 -64.7109 318.499 701.094 70.3908 -101.698 26.6141 -1200.78 PRESSAVG: 863100 706.839 81.0689 83.5894 81.0689 667.22 55.6106 89.4841 42.2277 -1285.34 GPRESSAVG: 863100 707.931 94.4221 83.6854 63.5864 663.166 61.6437 92.8805 58.4682 -1288.87 ENERGY: 863100 6423.8427 12335.2706 5068.6183 250.6250 -113596.2195 1091.4701 2.7643 0.0000 35369.6103 -53054.0182 309.8865 -88423.6285 -52866.9686 309.6829 -12169.9644 126.8037 454040.5044 29.5719 27.4085 SMD 863200 -10.282 -11.6419 1.32919 0 0 -318.436 PRESSURE: 863200 -11787.4 -67.7622 -248.247 -67.7622 -12240.6 -92.4676 -237.789 -97.6869 -13013.9 GPRESSURE: 863200 680.312 -67.5224 -391.682 0.167935 170.17 300.986 -5.83565 -11.3965 -958.198 PRESSAVG: 863200 644.317 46.8998 -8.84029 46.8998 530.153 54.5969 -0.123526 46.192 -1220.32 GPRESSAVG: 863200 640.248 36.7039 -13.1853 61.5186 531.241 48.075 2.51581 25.0064 -1218.13 ENERGY: 863200 6399.8418 12355.2502 5114.2913 251.2422 -113670.0377 1373.8502 1.3607 0.0000 35098.9961 -53075.2051 307.5156 -88174.2012 -52890.3416 308.7387 -12347.2950 -35.9056 454126.3480 -15.2850 -15.5479 SMD 863300 -10.0628 -11.4696 1.35291 0 0 -320.153 PRESSURE: 863300 -11484.5 193.357 176.472 193.357 -11560.7 -358.706 185.455 -372.147 -13103.3 GPRESSURE: 863300 725.873 17.6797 143.916 -20.4748 475.948 -241.829 149.868 -272.132 -954.232 PRESSAVG: 863300 707.416 10.133 -76.9686 10.133 595.019 28.046 -64.26 17.9927 -1252.1 GPRESSAVG: 863300 710.292 7.76164 -79.6512 -5.61128 594.979 15.4075 -60.628 27.3477 -1254.07 ENERGY: 863300 6407.1147 12186.3132 5078.3989 245.0708 -113433.1970 1019.5603 2.0110 0.0000 35419.2146 -53075.5135 310.3211 -88494.7281 -52889.8083 309.3516 -12049.5266 82.5300 453937.8954 16.7792 17.0675 SMD 863400 -10.4054 -11.5182 1.44741 0 0 -326.788 PRESSURE: 863400 -11674.8 -96.3823 105.629 -96.3823 -11892.6 -191.427 118.268 -195.333 -13550.4 GPRESSURE: 863400 375.352 -48.6436 227.571 -248.225 58.4921 -149.022 64.8246 -167.98 -1519.93 PRESSAVG: 863400 686.66 22.4956 -13.8139 22.4956 557.573 -94.0714 -0.699219 -105.669 -1247.59 GPRESSAVG: 863400 685.504 25.6338 -3.88562 24.6058 555.88 -80.4851 -12.7828 -106.681 -1245.86 ENERGY: 863400 6449.4446 12376.9271 5084.9571 247.0280 -113476.8149 1022.7880 2.6462 0.0000 35379.6908 -52913.3331 309.9748 -88293.0239 -52726.9305 309.7273 -12372.6031 -362.0285 455581.4634 -1.1189 -1.4933 SMD 863500 -10.0282 -11.3059 1.75486 0 0 -348.219 PRESSURE: 863500 -11758.5 483.086 -4.20428 483.086 -11974 -251.262 6.64337 -256.248 -13166.6 GPRESSURE: 863500 555.413 252.488 17.1122 359.311 173.052 -139.779 47.0893 -11.0462 -1256.53 PRESSAVG: 863500 712.418 3.60598 79.2535 3.60598 524.425 -47.3231 89.5775 -49.8706 -1193.26 GPRESSAVG: 863500 718.565 8.75423 69.5585 17.5382 532.2 -43.4316 90.4899 -51.7965 -1197.22 ENERGY: 863500 6437.8932 12311.7523 5029.6315 235.3914 -113214.8638 849.2028 3.4161 0.0000 35323.6489 -53023.9277 309.4838 -88347.5766 -52833.4527 309.9818 -12299.7185 -176.0228 455582.4501 14.5269 17.8495 SMD 863600 -10.0492 -11.3041 1.20692 0 0 -310.218 PRESSURE: 863600 -11358.8 519.067 332.259 519.067 -11567.5 -34.7509 339.482 -40.9142 -13142.4 GPRESSURE: 863600 1159.16 19.5485 302.938 127.529 751.066 -14.5989 154.46 -144.334 -1035.84 PRESSAVG: 863600 660.201 87.1532 54.8708 87.1532 541.195 138.331 66.1561 132.88 -1169.85 GPRESSAVG: 863600 653.119 79.6452 58.1032 80.1175 536.946 123.854 63.6976 132.652 -1168.54 ENERGY: 863600 6354.8472 12335.1894 5107.2259 239.3990 -113487.6605 1097.1197 2.2136 0.0000 35309.2994 -53042.3663 309.3581 -88351.6657 -52857.6849 309.7987 -12022.8861 291.4626 455334.2788 10.5145 7.1753 SMD 863700 -10.2493 -11.0115 1.1892 0 0 -309.056 PRESSURE: 863700 -11667.7 303.487 -227.229 303.487 -12124.2 -200.158 -221.231 -203.131 -13737 GPRESSURE: 863700 585.205 224.309 -159.601 49.4589 284.806 -127.532 -56.8663 -31.191 -1246.55 PRESSAVG: 863700 712.99 5.24453 53.4086 5.24453 582.143 -12.3266 61.7044 -18.5395 -1305.07 GPRESSAVG: 863700 706.526 7.41404 54.4516 8.52138 576.13 -2.16418 65.7065 -18.3265 -1298.85 ENERGY: 863700 6352.0600 12247.7439 5049.6793 236.6277 -113330.3536 1084.4707 1.6806 0.0000 35239.7549 -53118.3365 308.7488 -88358.0914 -52926.6690 309.6925 -12509.6128 -125.5140 455968.8962 -3.3112 -5.3986 SMD 863800 -9.75295 -11.127 1.08533 0 0 -301.909 PRESSURE: 863800 -11868.8 -54.1828 -22.578 -54.1828 -12476.7 204.776 -26.3113 191.875 -13973.6 GPRESSURE: 863800 250.82 118.806 201.759 27.0676 -359.081 301.888 152.183 241.169 -1975.49 PRESSAVG: 863800 701.618 57.5173 8.82421 57.5173 556.269 95.1462 10.8844 84.2915 -1228.66 GPRESSAVG: 863800 709.598 70.3808 4.92862 64.4302 557.07 102.932 24.4218 82.9089 -1232.72 ENERGY: 863800 6477.9995 12256.5815 5091.9049 259.1968 -113409.0413 980.7743 1.5411 0.0000 35303.2568 -53037.7864 309.3052 -88341.0432 -52853.2328 309.3894 -12773.0366 -694.5826 456489.5906 9.7442 11.3168 SMD 863900 -10.2245 -11.3499 1.39452 0 0 -323.461 PRESSURE: 863900 -11540.4 -32.5946 38.341 -32.5946 -11220.4 -34.8667 37.0383 -53.2384 -13086.3 GPRESSURE: 863900 1003.7 32.3751 178.641 -37.6928 750.557 93.7757 -12.0897 -23.6445 -1079.65 PRESSAVG: 863900 556.449 84.4595 78.7986 84.4595 638.424 -0.974776 76.7948 -16.3226 -1243.47 GPRESSAVG: 863900 555.651 88.4094 80.8141 78.5418 643.48 -2.72927 55.938 -18.9984 -1249.83 ENERGY: 863900 6425.2375 12151.5727 5102.0383 257.7639 -113510.3975 1225.1057 2.9157 0.0000 35308.9890 -53036.7747 309.3554 -88345.7638 -52853.9743 308.9368 -11949.0332 224.8665 455803.3185 -16.1985 -16.8990 SMD 864000 -9.96159 -11.3808 1.09794 0 0 -302.925 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 864000 -11455.1 177.875 27.3951 177.875 -10731.2 111.509 27.5259 95.9708 -12915.9 GPRESSURE: 864000 830.164 108.556 -54.362 77.4396 800.178 -2.81093 155.341 61.0535 -953.207 PRESSAVG: 864000 604.516 65.1296 0.136982 65.1296 526.202 30.7215 -1.84692 13.5636 -1191.6 GPRESSAVG: 864000 610.752 65.558 -0.784063 68.0479 525.594 27.7025 7.08942 19.8261 -1188.97 TIMING: 864000 CPU: 20077.6, 0.0230996/step Wall: 20077.6, 0.0230996/step, 32.9554 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 864000 6383.5122 12250.6009 5100.0963 235.8804 -113542.7835 1113.6167 3.6324 0.0000 35426.8159 -53028.6288 310.3877 -88455.4446 -52841.6579 309.4963 -11700.7068 225.7117 455488.1929 -20.2949 -17.5418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 864000 WRITING COORDINATES TO DCD FILE AT STEP 864000 WRITING COORDINATES TO RESTART FILE AT STEP 864000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 864000 FINISHED WRITING RESTART VELOCITIES SMD 864100 -10.2751 -11.2412 1.03927 0 0 -298.917 PRESSURE: 864100 -12448.9 170.852 -329.641 170.852 -11549.8 238.287 -324.685 226.461 -13106 GPRESSURE: 864100 -68.1103 232.819 -165.074 126.617 500.086 -5.36759 -96.5362 28.1138 -1162.01 PRESSAVG: 864100 500.369 74.9639 69.5974 74.9639 642.608 146.977 73.3554 129.159 -1089.2 GPRESSAVG: 864100 490.208 66.6297 63.2082 64.3531 644.267 138.885 77.3237 130.1 -1075.94 ENERGY: 864100 6411.2330 12187.6117 5089.9541 251.0160 -113612.7828 1258.2357 4.6687 0.0000 35374.8554 -53035.2081 309.9325 -88410.0635 -52851.8084 309.8042 -12368.2558 -243.3449 456047.6099 17.9273 19.5129 SMD 864200 -9.95016 -11.2761 0.910468 0 0 -290.038 PRESSURE: 864200 -11745.8 -198.044 -51.404 -198.044 -11372.4 31.7165 -49.5705 14.8047 -12786 GPRESSURE: 864200 875.936 -257.083 -99.8522 -342.018 761.783 156.126 -139.4 -85.5215 -710.779 PRESSAVG: 864200 497.108 -50.9334 -62.5164 -50.9334 529.053 83.6675 -60.589 68.1824 -1163.94 GPRESSAVG: 864200 508.214 -61.0586 -54.4326 -49.4396 538.944 73.5448 -50.1743 71.1334 -1169.89 ENERGY: 864200 6397.7292 12261.6615 5075.3008 250.2852 -113653.6128 1421.3722 3.9760 0.0000 35208.6106 -53034.6772 308.4759 -88243.2878 -52846.4111 309.6422 -11968.0821 308.9801 455797.7066 -45.9247 -40.9099 LDB: ============= START OF LOAD BALANCING ============== 20126.6 LDB: ============== END OF LOAD BALANCING =============== 20126.6 SMD 864300 -10.3151 -11.3476 1.1175 0 0 -304.491 PRESSURE: 864300 -11957.2 219.899 240.726 219.899 -12066.7 -211.158 246.493 -216.675 -13179 GPRESSURE: 864300 537.667 8.33358 101.161 33.8417 358.358 -203.284 80.3352 -15.3403 -957.343 PRESSAVG: 864300 568.179 25.1252 5.4329 25.1252 501.309 88.3192 9.40199 74.4201 -1053.3 GPRESSAVG: 864300 568.998 29.7305 6.60105 25.4679 485.591 95.8302 -6.14728 82.1261 -1052.43 ENERGY: 864300 6422.4459 12280.4103 5044.0581 232.3363 -113624.7747 1279.3470 2.9060 0.0000 35352.2649 -53011.0063 309.7346 -88363.2712 -52821.3970 309.6116 -12400.9786 -20.4396 456277.6998 5.3974 0.7185 LDB: ============= START OF LOAD BALANCING ============== 20129 LDB: TIME 20129 LOAD: AVG 1.54163 MAX 1.60666 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25759 LDB: TIME 20129 LOAD: AVG 1.54163 MAX 1.60666 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25759 LDB: ============== END OF LOAD BALANCING =============== 20129 SMD 864400 -10.0491 -11.0934 0.786883 0 0 -281.59 PRESSURE: 864400 -12206.8 31.4215 364.572 31.4215 -11934.9 33.1745 370.647 20.6325 -14182.1 GPRESSURE: 864400 200.482 -114.069 246.698 -201.76 323.545 53.549 276.471 -144.866 -1582.08 PRESSAVG: 864400 665.722 85.0254 113.401 85.0254 538.401 24.6582 117.488 17.1812 -1263.71 GPRESSAVG: 864400 655.097 81.229 112.31 91.9464 531.332 29.7933 124.458 7.12224 -1267.84 ENERGY: 864400 6435.1830 12234.5190 5052.7992 242.5272 -113413.2545 1300.4878 4.4973 0.0000 35215.3677 -52927.8733 308.5351 -88143.2410 -52740.9791 310.2922 -12774.6319 -352.6827 456397.1346 -19.8633 -27.1386 SMD 864500 -10.2351 -11.3349 1.06844 0 0 -301.222 PRESSURE: 864500 -10920.8 -113.415 213.868 -113.415 -11483.9 -19.5749 224.967 -38.1573 -13000.3 GPRESSURE: 864500 1156.76 -205.816 144.298 -87.0426 704.729 -116.586 332.338 -99.2435 -1165.83 PRESSAVG: 864500 616.543 53.899 132.875 53.899 541.176 152.666 142.063 136.839 -1067.2 GPRESSAVG: 864500 617.035 66.2762 132.324 48.5618 552.397 161.627 145.077 127.857 -1068.36 ENERGY: 864500 6334.8622 12375.7657 5059.3390 250.9746 -113473.7211 1261.2201 2.8584 0.0000 35259.1537 -52929.5472 308.9188 -88188.7009 -52747.8205 310.2436 -11801.6504 231.8865 455089.4980 30.1735 33.6899 SMD 864600 -9.889 -11.3388 1.23643 0 0 -312.963 PRESSURE: 864600 -11597.7 192.09 -113.875 192.09 -12352.2 -133.114 -94.3003 -160.267 -13066.8 GPRESSURE: 864600 558.454 -14.2874 -22.3997 141.896 -116.923 112.24 -42.3248 28.9887 -1280.45 PRESSAVG: 864600 568.693 -29.797 73.6679 -29.797 437.513 53.661 86.9269 30.1421 -1063.07 GPRESSAVG: 864600 570.834 -42.7864 77.0756 -28.6015 441.012 45.1028 72.0761 37.4754 -1063.64 ENERGY: 864600 6426.0005 12160.2575 5079.6121 236.3100 -113677.1995 1431.6222 4.1226 0.0000 35271.6015 -53067.6730 309.0278 -88339.2746 -52881.3213 309.5914 -12338.8999 -279.6395 455104.6636 -18.9562 -17.2634 SMD 864700 -10.0525 -11.4215 1.17609 0 0 -308.841 PRESSURE: 864700 -11504.9 432.368 -306.091 432.368 -11706 -275.744 -289.659 -300.617 -12041.4 GPRESSURE: 864700 949.032 268.953 -95.3248 253.194 803.129 -342.024 -95.9399 -153.216 -375.37 PRESSAVG: 864700 532.565 109.048 1.25435 109.048 494.117 2.95715 16.5913 -23.6359 -1028.7 GPRESSAVG: 864700 544.134 117.146 2.13729 108.656 501.419 8.96322 22.0173 -27.6654 -1032.52 ENERGY: 864700 6389.7651 12247.5182 5084.3815 238.7202 -113471.1225 1262.4036 3.9444 0.0000 35175.9061 -53068.4834 308.1894 -88244.3895 -52885.9086 309.0543 -11750.7727 458.9305 454863.9554 -0.6737 4.3445 SMD 864800 -10.1204 -11.4127 0.92948 0 0 -291.776 PRESSURE: 864800 -11611.8 139.049 187.255 139.049 -11892.5 299.354 190.183 273.944 -12865.8 GPRESSURE: 864800 698.878 260.001 105.403 5.76363 507.264 107.075 124.415 377.671 -1020.94 PRESSAVG: 864800 617.441 68.5726 47.1944 68.5726 494.189 43.0933 58.7845 20.3815 -1043.28 GPRESSAVG: 864800 619.18 66.4353 42.7007 76.96 487.889 34.7664 59.8185 20.2099 -1035.03 ENERGY: 864800 6326.7624 12211.1757 5074.3458 257.5655 -113530.2849 1174.1071 2.9074 0.0000 35413.4408 -53069.9802 310.2705 -88483.4210 -52889.2564 308.4700 -12123.3894 61.7355 455072.5549 22.7821 24.0118 SMD 864900 -9.78593 -11.1485 1.15618 0 0 -307.596 PRESSURE: 864900 -12060.7 464.752 116.562 464.752 -11788.9 -529.269 125.044 -554.285 -13514.5 GPRESSURE: 864900 447.452 208.161 102.238 279.778 425.491 -299.896 27.5557 -328.882 -1650.83 PRESSAVG: 864900 625.531 70.7443 59.2241 70.7443 523.651 57.0084 65.2946 32.1809 -1127.84 GPRESSAVG: 864900 620.16 72.6781 58.1697 65.6431 508.622 57.9364 71.4473 36.1668 -1127.56 ENERGY: 864900 6360.1132 12349.6127 5050.0417 253.2576 -113563.0785 1061.5634 2.8743 0.0000 35412.6792 -53072.9365 310.2639 -88485.6156 -52888.7021 309.8187 -12454.7116 -259.2951 455574.3826 7.1145 0.4066 SMD 865000 -10.1742 -11.2776 0.788084 0 0 -282.091 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 865000 -11800.1 5.74726 365.212 5.74726 -11532.3 195.706 380.467 166.263 -13630.3 GPRESSURE: 865000 821.592 69.5295 299.982 79.6147 616.798 78.4217 219.824 23.3088 -1514.19 PRESSAVG: 865000 581.709 80.2474 84.4828 80.2474 606.049 2.79015 96.8466 -21.7715 -1226.79 GPRESSAVG: 865000 573.934 79.0826 77.577 74.3786 612.706 -1.10685 88.1565 -24.5463 -1233.85 TIMING: 865000 CPU: 20100.8, 0.0232648/step Wall: 20100.8, 0.0232648/step, 33.1847 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 865000 6304.8602 12295.7289 5064.3779 237.2363 -113385.3104 1278.1774 4.3204 0.0000 35169.1937 -53031.4158 308.1306 -88200.6094 -52842.2159 309.3674 -12320.9373 -25.2682 456719.2846 -13.0106 -15.7359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 865000 WRITING COORDINATES TO DCD FILE AT STEP 865000 WRITING COORDINATES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART VELOCITIES SMD 865100 -9.77823 -10.8312 1.19576 0 0 -310.485 PRESSURE: 865100 -12660.6 328.421 -43.2665 328.421 -11392.7 -66.6697 -33.5538 -84.8809 -13212.8 GPRESSURE: 865100 -229.414 265.519 34.9252 37.1947 555.981 -144.388 81.4698 -291.763 -1211.07 PRESSAVG: 865100 544.37 163.336 156.612 163.336 594.651 78.1503 168.359 54.667 -1175.91 GPRESSAVG: 865100 550.722 160.467 162.801 165.011 590.409 88.2922 175.359 55.4509 -1178.54 ENERGY: 865100 6417.7596 12303.6104 4969.8623 249.6623 -113400.2750 1103.0838 2.4584 0.0000 35387.1804 -52966.6578 310.0405 -88353.8383 -52783.6164 309.5319 -12422.0493 -294.8350 455238.3252 -12.2971 -12.4708 SMD 865200 -9.97938 -10.9212 1.11383 0 0 -304.862 PRESSURE: 865200 -11274.3 87.2716 37.2921 87.2716 -11503 64.3314 57.2223 50.262 -13046.8 GPRESSURE: 865200 1042.49 163.243 11.948 184.311 543.052 -76.8162 244.431 -26.4708 -1082.15 PRESSAVG: 865200 509.527 87.7648 102.327 87.7648 589.18 78.0845 119.623 58.7266 -1149.95 GPRESSAVG: 865200 509.76 79.8361 106.073 92.8445 599.257 72.2022 107.985 70.8445 -1151.37 ENERGY: 865200 6383.5756 12356.3868 5101.5402 239.9299 -113348.5502 1104.9323 3.4818 0.0000 35250.4058 -52908.2978 308.8421 -88158.7036 -52725.8665 309.8288 -11941.3618 167.7982 455435.3914 -17.0822 -14.1190 SMD 865300 -10.6334 -11.0573 1.19209 0 0 -310.369 PRESSURE: 865300 -12498.8 -331.354 -210.7 -331.354 -12059.7 246.03 -195.841 231.65 -13964.7 GPRESSURE: 865300 -214.47 125.785 -90.779 28.9561 233.265 260.431 -111.341 53.0072 -1746.28 PRESSAVG: 865300 611.399 132.628 35.9725 132.628 586.411 169.863 52.9076 155 -1208.54 GPRESSAVG: 865300 611.091 149.324 38.6775 128.074 593.931 174.879 64.1922 145.358 -1197.52 ENERGY: 865300 6395.7405 12207.8380 5106.1616 240.8012 -113106.6173 863.9245 3.7082 0.0000 35314.1543 -52974.2890 309.4007 -88288.4434 -52789.0964 309.8474 -12841.0758 -575.8293 455650.6730 -3.5772 2.5026 SMD 865400 -9.99463 -11.387 1.33759 0 0 -320.547 PRESSURE: 865400 -11854.5 359.478 1.56409 359.478 -11527.3 109.301 21.3902 86.2862 -13370.1 GPRESSURE: 865400 432.105 421.165 -128.65 327.26 546.071 354.258 40.3429 113.469 -1479.18 PRESSAVG: 865400 564.364 134.161 152.937 134.161 633.677 140.418 168.106 125.247 -1160.66 GPRESSAVG: 865400 565.641 119.812 154.934 139.532 621.568 140.419 165.912 128.477 -1164.88 ENERGY: 865400 6350.0661 12254.7021 5033.4900 228.3044 -113345.0459 1010.4902 3.3076 0.0000 35470.9497 -52993.7357 310.7744 -88464.6854 -52807.4074 310.4800 -12250.6373 -167.0025 455778.4746 12.4594 7.4425 SMD 865500 -10.2793 -11.5233 1.44341 0 0 -327.97 PRESSURE: 865500 -11437.2 466.515 421.317 466.515 -11503.9 131.293 424.748 122.55 -12608.8 GPRESSURE: 865500 1111.02 194.57 146.019 24.6371 1100.28 153.184 277.97 334.629 -466.859 PRESSAVG: 865500 617.362 155.087 100.138 155.087 555.596 100.764 117.041 83.4374 -1112.81 GPRESSAVG: 865500 621.726 148.595 92.9154 150.496 562.264 96.5102 114.457 80.8227 -1115.95 ENERGY: 865500 6410.3931 12241.8813 4993.8732 249.7171 -113567.7347 1415.8558 2.0035 0.0000 35282.6573 -52971.3534 309.1247 -88254.0107 -52795.8805 309.6486 -11849.9686 581.4804 454110.2292 20.0483 22.6782 SMD 865600 -10.1203 -11.4809 1.35236 0 0 -321.712 PRESSURE: 865600 -11974.7 435.293 347.565 435.293 -11815.3 139.913 360.805 128.222 -13684.1 GPRESSURE: 865600 423.348 121.435 131.815 180.667 697.697 79.5008 398.767 474.527 -1586.56 PRESSAVG: 865600 646.115 169.17 147.118 169.17 561.905 208.588 155.082 202.977 -1198.89 GPRESSAVG: 865600 636.396 189.506 149.818 170.208 566.68 207.935 142.805 188.576 -1193.03 ENERGY: 865600 6414.0726 12227.4808 5105.2751 254.9602 -113258.3234 1167.8800 2.2853 0.0000 35165.6915 -52920.6778 308.0999 -88086.3693 -52745.8259 309.8985 -12491.3847 -155.1717 454837.2191 3.0442 3.3491 SMD 865700 -10.1077 -11.3802 1.08347 0 0 -303.1 PRESSURE: 865700 -11868.7 349.054 373.15 349.054 -11781.7 351.229 378.553 341.37 -14008.4 GPRESSURE: 865700 418.524 176.957 394.463 204.898 762.723 185.908 326.964 66.7931 -1846.46 PRESSAVG: 865700 537.436 90.1664 134.761 90.1664 680.288 91.0249 146.066 75.7241 -1183.47 GPRESSAVG: 865700 521.522 81.792 132.71 99.4508 668.694 87.221 160.991 99.5186 -1193.09 ENERGY: 865700 6378.7746 12189.3892 5049.2048 261.1787 -113494.6560 1087.0948 1.6273 0.0000 35640.7156 -52886.6708 312.2618 -88527.3864 -52696.7353 310.0525 -12552.9075 -221.7375 454490.9720 11.4178 -0.9593 SMD 865800 -10.2441 -11.2447 1.31637 0 0 -319.351 PRESSURE: 865800 -11271.5 121.403 316.142 121.403 -11742.1 -39.7112 323.935 -59.0489 -13645.8 GPRESSURE: 865800 814.781 -21.9785 97.4759 -140.057 457.56 -146.572 272.227 149.201 -1488.3 PRESSAVG: 865800 607.063 61.8096 46.9304 61.8096 658.031 69.1058 52.6421 54.9773 -1301.29 GPRESSAVG: 865800 620.82 70.9035 49.2855 44.9674 652.733 70.3576 61.866 41.8036 -1297.53 ENERGY: 865800 6326.2847 12301.2125 5099.2191 281.4987 -113197.4896 996.1462 1.9739 0.0000 35255.6448 -52935.5096 308.8880 -88191.1544 -52754.9197 310.4750 -12219.8263 -71.9855 454897.0180 -12.0647 -7.9936 SMD 865900 -9.95374 -11.3449 1.03201 0 0 -299.664 PRESSURE: 865900 -11019.9 1.32533 575.77 1.32533 -11443.9 -12.5186 589.445 -40.721 -13305.4 GPRESSURE: 865900 928.91 -30.8395 438.596 94.7679 732.323 3.03483 396.799 -146.258 -1267.08 PRESSAVG: 865900 631.163 116.194 78.273 116.194 598.768 10.0336 88.6462 -12.8436 -1242.87 GPRESSAVG: 865900 644.969 104.58 78.0054 131.996 598.78 10.7972 73.1363 -9.32935 -1240.3 ENERGY: 865900 6386.0533 12206.0191 5044.1786 247.4162 -113319.5052 1184.6766 2.5209 0.0000 35421.9012 -52826.7391 310.3447 -88248.6403 -52641.5890 309.8965 -11923.0724 131.3845 454681.9925 -4.3138 1.1502 SMD 866000 -10.3914 -11.1359 1.33828 0 0 -321.012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 866000 -11750.3 -5.76262 304.579 -5.76262 -12254.7 130.006 307.153 126.059 -13515.1 GPRESSURE: 866000 527.433 -6.58245 376.764 -36.2354 -33.3606 196.729 63.0964 228.314 -1434.02 PRESSAVG: 866000 637.05 30.747 224.173 30.747 726.26 157.199 235.778 140.166 -1335.74 GPRESSAVG: 866000 622.365 28.9207 220.827 30.9076 730.581 156.59 222.981 134.304 -1330.26 TIMING: 866000 CPU: 20124, 0.0232032/step Wall: 20124, 0.0232032/step, 33.0903 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 866000 6389.0173 12218.0604 5057.2953 267.0442 -113157.6725 986.9841 1.6475 0.0000 35322.5115 -52915.1122 309.4739 -88237.6237 -52723.6943 309.8401 -12506.6824 -313.3171 455206.0018 9.1904 7.5636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 866000 WRITING COORDINATES TO DCD FILE AT STEP 866000 WRITING COORDINATES TO RESTART FILE AT STEP 866000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 866000 FINISHED WRITING RESTART VELOCITIES SMD 866100 -10.4198 -11.2663 0.95478 0 0 -294.437 PRESSURE: 866100 -12177.3 213.814 443.162 213.814 -11230.7 -107.016 451.491 -111.948 -13513.1 GPRESSURE: 866100 363.027 184.235 268.733 76.7908 801.276 29.6092 327.869 -14.7639 -1263.57 PRESSAVG: 866100 610.054 23.7445 85.4473 23.7445 654.552 -11.543 90.2264 -15.8973 -1268.03 GPRESSAVG: 866100 611.976 36.5819 79.3983 12.2421 667.613 -13.8508 111.349 -13.2717 -1275.05 ENERGY: 866100 6374.7072 12217.8362 5072.2451 257.0139 -113688.4981 1337.5875 1.1966 0.0000 35354.4549 -53073.4568 309.7537 -88427.9117 -52893.0459 310.2803 -12307.0264 -33.0885 453892.3600 -1.1402 1.5128 SMD 866200 -9.9385 -11.2935 1.57852 0 0 -337.843 PRESSURE: 866200 -12350.2 -61.4904 70.5678 -61.4904 -11454.7 -83.8785 77.6607 -95.5455 -13117.2 GPRESSURE: 866200 434.697 -144.34 -8.89214 -95.7954 335.624 2.85124 -28.156 -48.0947 -992.715 PRESSAVG: 866200 648.575 103.012 58.4331 103.012 666.735 2.92734 67.3983 -6.27574 -1331.81 GPRESSAVG: 866200 653.578 98.3593 58.5585 100.824 650.762 15.1737 66.1752 -4.61792 -1326.21 ENERGY: 866200 6360.2347 12137.8127 5054.5531 258.0431 -113549.4786 1123.8402 0.8910 0.0000 35410.7870 -53203.3168 310.2473 -88614.1038 -53022.4560 309.5170 -12307.3538 -74.1312 454748.9718 -5.4987 -7.2884 SMD 866300 -9.92985 -11.2461 1.56255 0 0 -336.803 PRESSURE: 866300 -12424.1 -187.711 64.9626 -187.711 -11628.8 181.297 70.8681 168.009 -13409 GPRESSURE: 866300 217.45 44.4618 92.3362 -108.05 634.611 119.328 -225.198 219.968 -1185.2 PRESSAVG: 866300 501.903 14.139 43.1127 14.139 654.492 115.188 48.3295 106.336 -1141.48 GPRESSAVG: 866300 496.344 13.4832 44.4672 24.8221 661.633 109.038 50.4398 108.726 -1144.91 ENERGY: 866300 6465.2702 12258.3876 5015.4597 253.4645 -113617.8908 1178.8687 0.7444 0.0000 35157.2521 -53288.4435 308.0260 -88445.6956 -53111.4473 309.3868 -12487.3209 -111.0457 454797.1812 4.9705 4.3575 SMD 866400 -10.2414 -10.8689 1.64617 0 0 -342.682 PRESSURE: 866400 -11521.1 -310.818 -43.674 -310.818 -11400.3 -11.739 -34.1496 -25.8298 -13182.8 GPRESSURE: 866400 818.214 22.1641 -75.6448 -177.724 830.914 -98.5346 26.8138 -258.545 -689.446 PRESSAVG: 866400 493.678 75.6278 101.7 75.6278 669.226 19.531 106.41 3.97576 -1169.86 GPRESSAVG: 866400 495.912 80.0634 106.468 77.8712 664.732 14.2391 95.3744 -8.92054 -1166.37 ENERGY: 866400 6339.4919 12296.9387 5052.2218 249.8717 -113369.4262 1112.5949 1.7909 0.0000 35040.0678 -53276.4484 306.9993 -88316.5162 -53094.0084 308.4312 -12034.7454 319.8942 454931.9857 -2.3187 -1.9075 SMD 866500 -9.91064 -11.3866 1.23434 0 0 -314.138 PRESSURE: 866500 -12012.3 13.8838 -135.553 13.8838 -11969 142.24 -119.667 117.195 -13657.2 GPRESSURE: 866500 360.931 -40.7307 -3.44441 -4.79578 408.397 190.802 11.4274 281.783 -1485.94 PRESSAVG: 866500 602.676 18.0694 51.6134 18.0694 691.442 78.8213 57.2823 60.1747 -1235.05 GPRESSAVG: 866500 597.609 11.9552 51.1606 10.1184 690.532 85.2918 66.5507 66.3811 -1237.26 ENERGY: 866500 6447.8086 12192.3330 5030.1412 259.5698 -113755.8433 1310.0252 1.4452 0.0000 35220.4687 -53294.0517 308.5798 -88514.5204 -53115.5613 308.3736 -12546.1527 -238.8705 453992.9965 19.6879 16.9605 SMD 866600 -10.0692 -10.6227 1.59863 0 0 -339.518 PRESSURE: 866600 -11690.6 179.221 96.4635 179.221 -11552.8 204.936 105.577 194.579 -13460.8 GPRESSURE: 866600 318.071 -93.7182 -101.845 162.48 433.95 10.497 73.025 84.1613 -1326.56 PRESSAVG: 866600 463.851 52.5044 -1.61429 52.5044 714.495 -5.63173 10.8343 -24.2071 -1185.15 GPRESSAVG: 866600 461.226 50.6375 -6.41346 41.939 718.248 -9.87824 6.50832 -20.132 -1193.68 ENERGY: 866600 6321.4953 12294.5737 5056.7333 255.0879 -113093.6509 810.9921 1.3678 0.0000 35169.7495 -53183.6512 308.1355 -88353.4007 -52999.8358 308.1065 -12234.7356 -191.5127 455873.7095 -2.2687 -4.7344 SMD 866700 -10.216 -11.1834 0.965311 0 0 -295.585 PRESSURE: 866700 -11760.1 4.7741 377.07 4.7741 -11722.7 -108.545 389.87 -112.09 -12976.4 GPRESSURE: 866700 568.932 171.444 15.1616 -10.6723 573.256 -34.8158 236.727 127.045 -1147.32 PRESSAVG: 866700 516.287 45.5777 87.5237 45.5777 651.347 -1.56268 98.1715 -7.41458 -1123.79 GPRESSAVG: 866700 524.767 50.1892 97.5005 58.8193 646.097 7.34218 106.036 -10.624 -1121.99 ENERGY: 866700 6377.6422 12174.6314 4966.4437 251.9800 -113652.1355 1438.0301 0.9078 0.0000 35403.2738 -53039.2265 310.1815 -88442.5004 -52854.6332 308.6729 -12153.0814 -1.7116 454567.0345 14.6145 16.2923 SMD 866800 -9.82547 -11.1688 1.22346 0 0 -313.591 PRESSURE: 866800 -11905.5 -353.4 350.585 -353.4 -11595.2 89.4237 351.9 78.3149 -13191.2 GPRESSURE: 866800 351.545 -173.128 265.043 -371.617 625.198 87.8028 207.985 3.89549 -1305.12 PRESSAVG: 866800 571.134 68.6396 62.0836 68.6396 621.129 35.8223 67.9644 29.749 -1190.14 GPRESSAVG: 866800 569.882 57.7969 56.1222 67.393 634.09 38.4291 60.5278 26.1019 -1192.69 ENERGY: 866800 6361.3730 12222.0552 5045.0119 247.3898 -113602.9167 1287.6166 0.4358 0.0000 35458.1770 -52980.8575 310.6625 -88439.0345 -52797.7757 310.3079 -12230.6359 -109.4591 454628.3072 0.7081 3.7592 SMD 866900 -9.94663 -11.1369 1.22891 0 0 -314.039 PRESSURE: 866900 -11114.9 -399.579 243.078 -399.579 -11468.9 157.203 230.916 138.717 -13035.7 GPRESSURE: 866900 1030.36 -380.516 94.6214 -321.728 855.392 108.113 230.218 235.76 -804.733 PRESSAVG: 866900 591.9 -67.1858 118.952 -67.1858 455.426 167.459 113.484 154.703 -1108.77 GPRESSAVG: 866900 588.558 -64.0528 117.582 -67.2996 451.151 148.818 115.25 155.69 -1102.03 ENERGY: 866900 6241.7944 12344.1757 5072.0071 254.3457 -113606.9325 1317.2965 2.7953 0.0000 35292.2951 -53082.2226 309.2091 -88374.5177 -52889.4025 309.9001 -11873.1828 360.3400 454434.4701 -20.4799 -20.7746 SMD 867000 -10.3698 -11.6616 1.13622 0 0 -307.668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 867000 -11649.3 -280.661 -243.363 -280.661 -11305.2 -26.9298 -258.497 -40.8723 -12842 GPRESSURE: 867000 765.066 -25.1436 -107.415 -225.482 746.289 29.3047 -125.658 114.436 -1019.74 PRESSAVG: 867000 605.372 -81.5831 62.3783 -81.5831 686.208 67.2068 51.6766 50.8373 -1247.23 GPRESSAVG: 867000 607.832 -77.2401 70.1697 -82.8136 682.002 70.5773 56.7186 66.8441 -1248.7 TIMING: 867000 CPU: 20147.3, 0.0232525/step Wall: 20147.3, 0.0232525/step, 33.1542 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 867000 6334.6300 12220.6644 5071.8700 251.4803 -113344.7867 1081.4516 2.5330 0.0000 35223.1953 -53158.9621 308.6037 -88382.1574 -52974.7919 308.2659 -11932.1731 163.8720 455209.0186 14.7817 13.7099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 867000 WRITING COORDINATES TO DCD FILE AT STEP 867000 WRITING COORDINATES TO RESTART FILE AT STEP 867000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 867000 FINISHED WRITING RESTART VELOCITIES SMD 867100 -10.0706 -11.2978 1.70469 0 0 -347.235 PRESSURE: 867100 -11452.8 -411.446 -21.9517 -411.446 -11316.9 289.382 -42.2238 278.348 -12800 GPRESSURE: 867100 789.122 -222.086 110.106 -233.255 839.917 161.886 71.7811 33.0729 -865.399 PRESSAVG: 867100 530.786 18.5566 194.877 18.5566 739.945 123.159 175.872 108.766 -1237.06 GPRESSAVG: 867100 533.151 24.0589 186.698 14.5022 740.539 127.085 176.989 92.5389 -1237.29 ENERGY: 867100 6385.9129 12168.7096 5031.3374 258.7236 -113374.5922 1278.6523 2.5596 0.0000 35138.7208 -53109.9760 307.8636 -88248.6968 -52928.3373 308.5846 -11856.5357 254.5466 454466.8505 11.2251 12.1339 SMD 867200 -10.1769 -11.4745 1.49238 0 0 -332.553 PRESSURE: 867200 -11959.6 -450.361 -169.172 -450.361 -11866.5 206.845 -179.2 198.201 -13902.5 GPRESSURE: 867200 332.024 -194.225 72.7269 -187.619 366.445 7.76022 -70.5165 34.0666 -1661.38 PRESSAVG: 867200 559.489 -7.82775 50.4929 -7.82775 691.717 67.2288 36.4279 55.985 -1184.03 GPRESSAVG: 867200 558.769 -9.8411 45.4763 -4.7178 691.081 75.8964 35.1716 43.9974 -1176.24 ENERGY: 867200 6443.0447 12278.5029 5069.3051 265.9688 -113164.3491 1010.9683 1.4309 0.0000 34974.4895 -53120.6389 306.4247 -88095.1284 -52941.9548 308.6869 -12576.1865 -320.9715 455628.9085 22.3915 24.5358 SMD 867300 -10.1353 -11.4591 1.51162 0 0 -333.959 PRESSURE: 867300 -12339.5 88.2307 -1.50053 88.2307 -11343.4 269.475 -8.09102 260.067 -13175.6 GPRESSURE: 867300 278.345 13.9256 -25.859 66.1099 767.273 121.604 76.6912 68.369 -1288.41 PRESSAVG: 867300 474.969 -54.1427 51.2135 -54.1427 642.665 106.461 39.6721 96.8702 -1148.88 GPRESSAVG: 867300 463.773 -53.8275 67.5261 -49.6207 649.015 95.5249 25.6213 114.175 -1152.91 ENERGY: 867300 6325.6465 12236.7973 5053.5204 251.7274 -112980.2831 966.9927 1.1131 0.0000 34930.7731 -53213.7127 306.0417 -88144.4858 -53032.8052 308.0342 -12286.1881 -80.9301 454830.5440 -10.4163 -13.3747 SMD 867400 -10.1633 -11.4307 1.71278 0 0 -348.005 PRESSURE: 867400 -12151.8 -203.35 66.0674 -203.35 -10863.4 187.723 67.4788 188.761 -12806.4 GPRESSURE: 867400 708.571 -73.4898 -100.937 -21.8727 1133.77 159.099 65.1004 60.5405 -794.639 PRESSAVG: 867400 486.021 -30.0881 29.1813 -30.0881 726.919 152.523 23.8129 151.818 -1205.56 GPRESSAVG: 867400 485.806 -26.3933 12.7257 -27.7358 722.897 159.15 42.186 150.701 -1209.45 ENERGY: 867400 6276.5392 12210.0095 5035.1189 260.0450 -113215.4374 1013.6387 1.9296 0.0000 35243.2472 -53174.9093 308.7794 -88418.1565 -52989.0623 308.3698 -11940.5642 349.2331 454300.5007 2.4598 -0.2481 SMD 867500 -10.7703 -11.4643 1.6154 0 0 -341.309 PRESSURE: 867500 -11604.7 272.847 321.919 272.847 -11365.5 431.538 332.274 424.118 -13751.1 GPRESSURE: 867500 821.244 177.914 273.292 35.8261 706.666 244.982 122.947 233.15 -1247.08 PRESSAVG: 867500 489.281 -21.7976 82.9503 -21.7976 721.272 194.965 88.8653 191.306 -1275.76 GPRESSAVG: 867500 495.603 -26.6846 83.2223 -15.9333 714.828 188.031 76.3403 185.551 -1275.02 ENERGY: 867500 6307.8137 12303.9544 5079.1548 254.2969 -113448.1071 1128.2816 1.5727 0.0000 35243.3370 -53129.6959 308.7802 -88373.0329 -52940.9635 308.9391 -12240.4613 93.6083 454495.5453 -21.7361 -21.5294 SMD 867600 -10.5096 -11.4492 1.57514 0 0 -338.581 PRESSURE: 867600 -11587.7 -64.0395 456.245 -64.0395 -10973.7 -45.665 468.782 -48.0243 -13662.6 GPRESSURE: 867600 463.937 -5.59321 305.176 -85.9281 1137.05 -89.3612 255.782 -130.307 -1233.41 PRESSAVG: 867600 547.952 12.5136 140.493 12.5136 686.231 177.045 149.264 171.985 -1273.19 GPRESSAVG: 867600 542.633 9.58265 142.324 6.2781 688.876 176.312 154.212 180.301 -1262.25 ENERGY: 867600 6484.7800 12283.2196 5095.9838 248.9639 -113545.7406 1091.1212 2.8341 0.0000 35256.3925 -53082.4456 308.8946 -88338.8381 -52896.5072 310.2922 -12074.6875 122.5254 454638.0781 -13.0011 -10.2485 SMD 867700 -10.1294 -11.1461 1.9231 0 0 -362.826 PRESSURE: 867700 -12011.8 -308.435 382.392 -308.435 -12158.6 366.392 384.527 366.595 -14036.4 GPRESSURE: 867700 156.349 -55.0408 171.725 -31.2919 54.3077 203.212 246.243 159.925 -1662.97 PRESSAVG: 867700 529.947 -45.7024 180.579 -45.7024 728.39 164.128 193.697 159.153 -1305.3 GPRESSAVG: 867700 538.517 -51.5193 177.26 -39.434 729.941 160.477 191.115 160.776 -1321.25 ENERGY: 867700 6351.2557 12295.8542 5033.2640 227.4587 -113353.8261 1097.4744 1.2007 0.0000 35191.0676 -53156.2509 308.3222 -88347.3185 -52967.1893 308.6946 -12735.5897 -484.1029 455104.4026 -15.6542 -17.5982 SMD 867800 -10.5148 -11.1092 1.68153 0 0 -346.112 PRESSURE: 867800 -11358.5 -635.219 367.759 -635.219 -10998.6 240.362 364.281 253.786 -13283.3 GPRESSURE: 867800 847.227 -204.346 103.605 -268.094 854.433 170.76 4.15817 116.188 -919.528 PRESSAVG: 867800 589.966 -225.38 198.515 -225.38 727.869 242.274 195.74 248.973 -1290.79 GPRESSAVG: 867800 579.802 -223.301 208.286 -235.109 727.547 248.768 190.737 236.756 -1281.51 ENERGY: 867800 6385.4032 12208.5241 5103.6518 246.7485 -113506.2411 1203.9642 1.9578 0.0000 35282.5809 -53073.4106 309.1240 -88355.9915 -52888.9218 309.4156 -11880.1479 260.7107 454393.1006 9.0141 8.6133 SMD 867900 -10.1839 -11.1207 1.20002 0 0 -312.727 PRESSURE: 867900 -12043.8 -228.566 454.283 -228.566 -11300.7 35.2018 451.297 55.5391 -13975.8 GPRESSURE: 867900 -56.2641 67.0593 206.782 -65.5533 685.934 -31.1545 62.7256 20.3171 -1631.35 PRESSAVG: 867900 578.624 -112.412 132.176 -112.412 685.418 156.92 127.048 171.327 -1248.96 GPRESSAVG: 867900 583.192 -104.37 128.847 -104.876 688.859 157.804 133.679 175.592 -1253.94 ENERGY: 867900 6390.6358 12212.5626 5087.5174 257.1619 -113298.9607 1106.8777 3.1502 0.0000 35127.6321 -53113.4231 307.7665 -88241.0552 -52921.7915 309.0003 -12440.1024 -333.8947 455932.8572 5.0287 6.0381 SMD 868000 -10.1675 -10.8667 1.77675 0 0 -352.867 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 868000 -11637.7 -260.148 228.651 -260.148 -11340.8 -25.378 228.219 -15.5947 -13475 GPRESSURE: 868000 676.996 -22.3682 75.6825 -317.921 1173.47 -13.2666 277.824 108.93 -1157.33 PRESSAVG: 868000 583.79 -78.1368 214.923 -78.1368 866.348 121.22 213.351 136.352 -1382.08 GPRESSAVG: 868000 588.287 -84.5954 222.034 -88.639 869.791 116.708 214.324 146.816 -1388.27 TIMING: 868000 CPU: 20170.5, 0.0231988/step Wall: 20170.5, 0.0231988/step, 33.0712 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 868000 6337.7181 12316.7561 5015.7696 257.9437 -113659.8842 1386.0888 2.5693 0.0000 35276.9681 -53066.0705 309.0749 -88343.0386 -52876.5285 308.4538 -12151.1557 231.0439 456247.9417 22.6846 23.2689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 868000 WRITING COORDINATES TO DCD FILE AT STEP 868000 WRITING COORDINATES TO RESTART FILE AT STEP 868000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 868000 FINISHED WRITING RESTART VELOCITIES SMD 868100 -10.3193 -11.1715 1.34715 0 0 -323.088 PRESSURE: 868100 -11309 -4.81064 535.791 -4.81064 -11913.5 -108.306 534.07 -107.654 -13538 GPRESSURE: 868100 687.735 76.0935 37.9338 182.011 428.294 0.918213 359.818 -13.26 -1559.98 PRESSAVG: 868100 673.365 -32.3693 107.512 -32.3693 577.006 24.4002 108.757 28.5995 -1389.13 GPRESSAVG: 868100 674.199 -26.7175 106.335 -32.7375 569.616 34.6734 103.504 15.8275 -1384.78 ENERGY: 868100 6310.8693 12336.9470 5072.0311 260.7327 -113364.9510 981.3284 1.9933 0.0000 35359.6402 -53041.4088 309.7992 -88401.0490 -52851.9784 309.9297 -12253.5077 -147.9839 455843.4643 -46.2534 -46.9883 SMD 868200 -10.0667 -11.15 1.57145 0 0 -338.742 PRESSURE: 868200 -11330.8 -194.108 542.609 -194.108 -12238.4 -193.032 543.6 -191.071 -12933.9 GPRESSURE: 868200 719.982 -28.2873 294.078 21.0971 378.081 -96.2726 335.685 21.2104 -1214.71 PRESSAVG: 868200 645.185 32.9685 173.485 32.9685 616.567 -32.006 173.273 -30.5323 -1326.54 GPRESSAVG: 868200 638.468 30.4417 170.452 29.1502 624.721 -39.1542 182.511 -33.9021 -1327.99 ENERGY: 868200 6319.5511 12274.4005 5059.7416 283.8000 -113412.6884 1082.5026 2.3225 0.0000 35302.7153 -53087.6548 309.3004 -88390.3702 -52901.8832 309.4428 -12167.7104 -38.8842 456413.8102 -21.5948 -21.6017 LDB: ============= START OF LOAD BALANCING ============== 20219.5 LDB: ============== END OF LOAD BALANCING =============== 20219.5 SMD 868300 -10.1123 -11.2078 1.45339 0 0 -330.608 PRESSURE: 868300 -11768.3 -265.164 18.3228 -265.164 -11600.4 -255.842 21.5882 -245.872 -12958.7 GPRESSURE: 868300 389.667 -178.393 -97.0208 7.579 705.144 -109.592 52.4209 -142.151 -960.386 PRESSAVG: 868300 548.169 -31.7384 152.242 -31.7384 550.175 50.8098 153.806 55.6378 -1204.59 GPRESSAVG: 868300 544.252 -29.5791 148.967 -24.244 540.889 51.2744 150.884 68.0104 -1200.48 ENERGY: 868300 6369.3595 12312.6904 5141.3218 248.5689 -113231.6996 1034.9884 1.6124 0.0000 35073.3944 -53049.7637 307.2913 -88123.1581 -52867.8358 309.0167 -12109.1331 44.8086 456603.9572 -35.4153 -38.4453 LDB: ============= START OF LOAD BALANCING ============== 20221.9 LDB: TIME 20221.9 LOAD: AVG 1.542 MAX 1.59311 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25968 LDB: TIME 20221.9 LOAD: AVG 1.542 MAX 1.59311 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25968 LDB: ============== END OF LOAD BALANCING =============== 20221.9 SMD 868400 -10.4783 -11.4044 1.34561 0 0 -323.189 PRESSURE: 868400 -12095.1 77.1767 208.471 77.1767 -11255.2 101.779 220.363 96.8452 -13480.1 GPRESSURE: 868400 94.4794 -32.8062 283.357 -92.3471 660.704 121.742 238.128 42.578 -1266.67 PRESSAVG: 868400 528.692 -33.2459 72.244 -33.2459 610.627 64.3499 81.593 63.9941 -1169.02 GPRESSAVG: 868400 539.083 -41.1084 84.9024 -32.3836 608.258 64.394 78.8831 56.8598 -1168.16 ENERGY: 868400 6419.2661 12229.5130 5121.7830 225.6390 -113380.2078 1097.7571 1.7378 0.0000 35206.0381 -53078.4735 308.4534 -88284.5117 -52894.1580 308.0305 -12276.8036 -170.4969 456636.9924 -9.9009 -6.9404 SMD 868500 -10.2306 -11.4904 1.4045 0 0 -327.35 PRESSURE: 868500 -11782.9 -115.309 92.4255 -115.309 -11401.3 -217.231 112.722 -217.828 -13110.2 GPRESSURE: 868500 524.536 -119.273 -16.0767 -158.969 491.527 -68.1076 -86.3281 -108.165 -1258.2 PRESSAVG: 868500 555.034 99.0564 163.522 99.0564 683.589 90.4817 181.475 90.1513 -1214.63 GPRESSAVG: 868500 554.479 98.8213 148.744 97.105 680.988 93.112 183.596 102.829 -1215.67 ENERGY: 868500 6397.0740 12237.2090 5052.5284 245.2346 -113340.8047 1043.3590 2.1647 0.0000 35334.6374 -53028.5976 309.5801 -88363.2350 -52844.1464 309.2603 -12098.1614 -80.7136 456873.1181 7.9976 6.6003 SMD 868600 -10.3926 -11.5749 1.39674 0 0 -326.88 PRESSURE: 868600 -12258.6 143.27 204.759 143.27 -11091.4 -207.713 209.719 -198.872 -12588.5 GPRESSURE: 868600 237.28 -28.7016 -35.2737 275.722 988.813 -108.376 196.805 -139.939 -616.181 PRESSAVG: 868600 382.157 23.826 192.574 23.826 693.575 -59.6358 201.354 -61.0346 -1131.21 GPRESSAVG: 868600 389.426 25.1571 192.744 25.1584 702.828 -66.8997 200.678 -70.6847 -1133.7 ENERGY: 868600 6321.5754 12329.1257 5131.3738 259.4686 -113377.3613 1040.7077 2.2549 0.0000 35286.5399 -53006.3152 309.1587 -88292.8551 -52818.7433 309.1887 -11979.5244 203.3041 456645.7427 -18.4910 -13.8150 SMD 868700 -10.4114 -11.4984 1.389 0 0 -326.413 PRESSURE: 868700 -11893.9 -80.174 92.204 -80.174 -11005.6 -169.031 89.475 -161.177 -12903.1 GPRESSURE: 868700 647.771 -226.156 157.667 -121.266 1215.14 -101.478 65.4196 -24.2244 -900.243 PRESSAVG: 868700 334.04 197.236 111.701 197.236 720.989 -27.0927 112.938 -20.6379 -1107.66 GPRESSAVG: 868700 336.43 197.745 117.611 198.516 721.833 -23.5539 106.74 -26.8373 -1108.94 ENERGY: 868700 6412.1598 12275.9171 5117.2549 250.6783 -113620.8502 1399.7838 1.1418 0.0000 35172.6267 -52991.2878 308.1607 -88163.9144 -52808.3904 308.7176 -11934.2085 320.8893 456138.1375 -17.5452 -16.8913 SMD 868800 -10.2618 -11.4044 1.55882 0 0 -338.281 PRESSURE: 868800 -12191.2 163.969 26.7268 163.969 -11775.8 485.301 26.6667 498.756 -13562.4 GPRESSURE: 868800 223.053 -44.4233 45.4132 -43.9514 677.396 356.535 144.67 246.968 -1641.92 PRESSAVG: 868800 372.477 33.3279 107.149 33.3279 697.909 -84.4424 104.844 -75.0249 -1101.38 GPRESSAVG: 868800 364.127 33.1219 106.904 35.5225 695.23 -82.0386 106.243 -67.1272 -1095.42 ENERGY: 868800 6440.2483 12262.5828 5120.2717 241.3291 -113651.1354 1191.7488 1.4629 0.0000 35402.3552 -52991.1365 310.1734 -88393.4918 -52801.0586 309.6059 -12509.8036 -247.1553 456192.5333 -10.3315 -12.0209 SMD 868900 -10.2721 -11.3184 1.59074 0 0 -340.568 PRESSURE: 868900 -12052.2 -24.3744 418.038 -24.3744 -11573.9 163.564 419.366 185.842 -13146.4 GPRESSURE: 868900 751.081 -145.04 75.041 -59.2568 896.148 -76.0947 238.701 -0.0355097 -1128.82 PRESSAVG: 868900 393.702 -18.6267 162.708 -18.6267 661.934 -42.205 168.292 -27.247 -1071.11 GPRESSAVG: 868900 398.895 -25.2835 162.302 -14.2753 660.686 -43.6518 175.598 -41.3872 -1072.85 ENERGY: 868900 6486.9699 12271.6259 5068.7561 257.6807 -113707.2298 1297.6898 1.7892 0.0000 35274.6049 -53048.1134 309.0541 -88322.7183 -52866.6278 309.3592 -12257.4884 172.8025 455956.2252 -5.1566 -4.4235 SMD 869000 -10.3374 -11.2903 1.60758 0 0 -341.808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 869000 -12111.7 -75.391 206.43 -75.391 -11715.8 -276.559 213.105 -261.804 -13394 GPRESSURE: 869000 469.373 -32.7349 88.3035 -87.0348 602.464 -228.074 17.7814 -117.37 -1252.18 PRESSAVG: 869000 479.183 0.930293 115.148 0.930293 761.457 -57.3669 117.047 -37.2378 -1154.42 GPRESSAVG: 869000 464.898 20.7435 105.363 -13.8843 760.123 -61.0281 108.642 -22.7706 -1146.69 TIMING: 869000 CPU: 20193.8, 0.0232597/step Wall: 20193.8, 0.0232597/step, 33.1516 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 869000 6447.0788 12363.7254 5146.0640 246.3008 -113525.7144 1297.4872 1.2935 0.0000 35118.4368 -52905.3281 307.6859 -88023.7649 -52723.0356 309.0293 -12407.1627 -60.1142 456400.4551 28.7408 26.1115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 869000 WRITING COORDINATES TO DCD FILE AT STEP 869000 WRITING COORDINATES TO RESTART FILE AT STEP 869000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 869000 FINISHED WRITING RESTART VELOCITIES SMD 869100 -10.3236 -11.5146 1.46963 0 0 -332.292 PRESSURE: 869100 -12067.6 -199.524 292.666 -199.524 -11504.2 -422.159 297.671 -413.829 -13208.8 GPRESSURE: 869100 158.405 86.3309 227.529 -197.679 584.393 -394.193 302.134 -314.258 -1356.6 PRESSAVG: 869100 404.132 -150.645 30.5012 -150.645 686.283 -142.294 39.2366 -135.649 -1125.79 GPRESSAVG: 869100 407.962 -151.114 38.6207 -139.5 690.426 -134.837 37.3545 -130.563 -1138.24 ENERGY: 869100 6454.0408 12346.0514 5103.3166 234.9804 -113231.5427 1147.2707 0.8011 0.0000 34971.2585 -52973.8232 306.3964 -87945.0817 -52788.7392 309.2928 -12260.2043 -204.6023 456160.3007 -11.7914 -13.2848 SMD 869200 -10.2678 -11.2025 1.46473 0 0 -332.021 PRESSURE: 869200 -11978.7 17.5504 -109.002 17.5504 -11612.3 -385.973 -103.786 -397.267 -13335.5 GPRESSURE: 869200 153.407 120.174 -87.6746 125.93 531.922 -464.115 -6.50104 -382.839 -1399.49 PRESSAVG: 869200 367.431 -0.632196 128.644 -0.632196 791.097 -93.9256 136.459 -95.7746 -1201.62 GPRESSAVG: 869200 375.787 -7.89406 140.172 -6.82371 789.07 -88.7841 136.423 -118.081 -1205.21 ENERGY: 869200 6402.7985 12394.2761 5119.7881 250.0406 -113372.8735 1135.4812 1.7513 0.0000 35033.6728 -53035.0649 306.9433 -88068.7377 -52844.7147 308.1987 -12308.8101 -238.0547 456278.1356 -14.3636 -13.4516 SMD 869300 -10.0997 -11.326 1.34118 0 0 -323.507 PRESSURE: 869300 -11653.6 183.63 -58.2459 183.63 -11675.7 -184.955 -51.1047 -196.44 -13134.1 GPRESSURE: 869300 710.32 211.211 -155.99 226.069 725.888 -160.094 3.38542 -53.2393 -970.211 PRESSAVG: 869300 328.477 28.9039 -12.6345 28.9039 797.099 -54.342 -3.04571 -66.8648 -1137.4 GPRESSAVG: 869300 320.12 12.0853 -20.0006 29.2318 800.281 -67.14 5.6909 -45.1423 -1129.33 ENERGY: 869300 6400.7650 12234.8757 5034.7509 244.7909 -113718.4524 1422.9997 1.4040 0.0000 35356.5244 -53022.3420 309.7719 -88378.8663 -52835.0057 308.8535 -12154.4613 155.3323 455554.0030 -3.9430 -2.9773 SMD 869400 -10.4839 -11.1962 1.4241 0 0 -329.337 PRESSURE: 869400 -12378.7 125.524 34.431 125.524 -11278.4 33.8731 43.8664 30.3986 -13019.6 GPRESSURE: 869400 234.999 162.4 3.95657 114.656 751.322 -288.06 132.358 -204.648 -1056.26 PRESSAVG: 869400 416.003 0.565756 -9.66635 0.565756 753.565 -75.0845 0.270644 -83.7892 -1137.38 GPRESSAVG: 869400 412.936 5.43314 -19.5704 3.00019 748.334 -68.7231 -2.9115 -93.3133 -1136.67 ENERGY: 869400 6423.3466 12307.6582 5115.9216 248.2066 -113527.4092 1174.2144 1.2910 0.0000 35167.0913 -53089.6796 308.1122 -88256.7709 -52903.9399 309.5253 -12225.5700 -23.3134 455740.2279 10.7286 8.2015 SMD 869500 -9.96859 -11.4689 1.527 0 0 -336.556 PRESSURE: 869500 -12291.3 75.6125 -66.1744 75.6125 -11002.9 -100.035 -49.0259 -113.277 -13134.8 GPRESSURE: 869500 422.881 17.9655 -36.0507 91.68 948.234 -346.634 65.1496 -225.039 -1161.46 PRESSAVG: 869500 346.871 -61.4013 -37.4785 -61.4013 837.125 -91.2396 -26.5776 -98.3894 -1188.94 GPRESSAVG: 869500 354.053 -47.5335 -37.0032 -66.7644 836.397 -87.8563 -23.169 -94.4629 -1191.43 ENERGY: 869500 6346.9533 12193.4802 5144.8774 244.6229 -113688.4887 1281.5990 2.2835 0.0000 35333.5133 -53141.1592 309.5703 -88474.6725 -52957.1595 309.1783 -12143.0006 69.8861 455598.3410 -1.6473 -0.3275 SMD 869600 -10.6506 -11.1975 1.19 0 0 -313.212 PRESSURE: 869600 -11749 -33.9867 154.115 -33.9867 -10809.4 -41.2968 157.18 -50.3794 -12178.9 GPRESSURE: 869600 750.103 -134.14 53.0669 28.8949 1166.52 -59.3994 186.743 123.987 -507.897 PRESSAVG: 869600 301.524 -52.3502 82.2145 -52.3502 768.923 -28.3808 91.0157 -37.3626 -1110.58 GPRESSAVG: 869600 306.031 -58.6139 95.8821 -51.6936 766.516 -29.8799 87.3084 -42.7051 -1110.42 ENERGY: 869600 6344.8112 12306.4959 5110.5435 268.2491 -113779.4672 1351.9814 1.4741 0.0000 35335.9887 -53059.9233 309.5920 -88395.9119 -52873.7892 309.8723 -11579.0883 469.5764 455651.1264 -13.3770 -12.6255 SMD 869700 -10.5048 -11.2442 1.53239 0 0 -337.07 PRESSURE: 869700 -12049.7 -301.941 192.452 -301.941 -11610.7 -44.1688 192.508 -52.2142 -13091.1 GPRESSURE: 869700 479.764 -183.607 122.063 -63.6255 599.273 -38.8005 190.291 63.3818 -1125.05 PRESSAVG: 869700 449.734 29.1401 89.4519 29.1401 721.663 -55.02 94.7559 -66.0457 -1036.46 GPRESSAVG: 869700 444.722 21.0509 92.2904 37.9473 726.884 -49.5788 94.386 -69.6744 -1036.47 ENERGY: 869700 6386.6755 12222.1095 5103.4641 263.0989 -113877.8531 1548.3805 1.2772 0.0000 35274.3992 -53078.4481 309.0523 -88352.8473 -52896.8290 308.9928 -12250.4956 -15.3388 455874.6437 44.9799 45.0457 SMD 869800 -10.2568 -11.3646 1.33601 0 0 -323.495 PRESSURE: 869800 -11724.1 -248.457 152.724 -248.457 -11258.8 -168.048 144.569 -167.673 -12265.4 GPRESSURE: 869800 912.264 -149.213 209.843 -241.897 1168.67 24.5133 112.59 -47.112 -451.032 PRESSAVG: 869800 535.127 -29.0383 101.003 -29.0383 563.358 97.5404 99.4166 93.7144 -1107.93 GPRESSAVG: 869800 533.164 -21.9638 92.9017 -35.6218 569.08 92.5179 109.579 102.422 -1110.21 ENERGY: 869800 6394.4169 12350.9994 5116.3414 250.9925 -113822.3406 1543.4434 1.1848 0.0000 35106.7466 -53058.2156 307.5835 -88164.9622 -52872.6507 308.8920 -11749.4225 543.2998 455922.1715 -3.1483 -2.6559 SMD 869900 -10.1409 -11.3249 2.15066 0 0 -380.165 PRESSURE: 869900 -12687.2 -371.218 163.078 -371.218 -12063 -153.731 150.259 -143.205 -12968.7 GPRESSURE: 869900 109.548 -227.351 262.111 -235.61 272.99 44.8098 292.084 -57.6692 -1067.49 PRESSAVG: 869900 440.348 -64.7872 124.921 -64.7872 556.482 166.315 117.44 168.649 -914.197 GPRESSAVG: 869900 437.346 -65.9489 120.481 -50.6167 556.8 155.838 108.316 171.408 -913.836 ENERGY: 869900 6417.4574 12306.5423 5135.4348 260.2564 -113627.8841 1341.6681 1.7449 0.0000 35128.3656 -53036.4146 307.7729 -88164.7801 -52844.5166 309.2673 -12572.9701 -228.3158 456580.5359 27.5442 26.7697 SMDTITLE: TS CURRENT_POSITION FORCE SMD 870000 -10.3265 -11.4109 1.7177 0 0 -350.153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 870000 -11954.4 18.082 14.9258 18.082 -11602 -208.206 -0.757125 -192.437 -12944.1 GPRESSURE: 870000 559.376 -83.497 76.4068 -33.9891 820.407 -3.1674 28.1599 19.5816 -908.54 PRESSAVG: 870000 417.895 -10.0985 25.6727 -10.0985 555.727 -69.5934 10.4451 -57.6084 -1003.95 GPRESSAVG: 870000 413.339 -15.654 25.6633 -16.4471 551.083 -60.8916 14.4766 -64.3023 -1000.41 TIMING: 870000 CPU: 20217, 0.0232404/step Wall: 20217, 0.0232404/step, 33.1175 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870000 6330.6270 12333.5886 5131.1061 259.8861 -113810.4219 1396.8596 1.5626 0.0000 35375.6982 -52981.0937 309.9399 -88356.7919 -52798.5861 309.3237 -12166.8325 157.0808 455334.8239 -10.1081 -11.9963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 870000 WRITING COORDINATES TO DCD FILE AT STEP 870000 WRITING COORDINATES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART VELOCITIES SMD 870100 -10.504 -11.3874 1.58635 0 0 -341.096 PRESSURE: 870100 -11801.9 158.426 166.027 158.426 -11335.2 -60.6049 152.052 -54.8126 -12924.4 GPRESSURE: 870100 794.409 165.127 124.43 180.19 847.399 -62.8949 161.947 -73.5369 -911.883 PRESSAVG: 870100 539.054 52.8773 70.1496 52.8773 569.463 -65.3209 54.272 -52.942 -1084.93 GPRESSAVG: 870100 542.712 60.4515 73.0791 44.3543 568.77 -72.7482 46.2001 -53.05 -1081.06 ENERGY: 870100 6390.5812 12270.0315 5109.1607 254.0242 -113779.0413 1232.1295 1.2584 0.0000 35413.6980 -53108.1577 310.2728 -88521.8557 -52921.2640 309.9110 -12020.4960 243.3083 455362.7098 7.8629 10.1394 SMD 870200 -10.3913 -11.7217 1.90838 0 0 -363.541 PRESSURE: 870200 -12368.2 161.025 38.6732 161.025 -11675 -104.184 38.6528 -111.35 -13114.7 GPRESSURE: 870200 365.045 47.5289 -27.2027 -53.413 532.568 -126.206 242.05 -97.1301 -1224.74 PRESSAVG: 870200 484.714 20.8261 37.6347 20.8261 603.399 -18.4545 29.8748 -21.0998 -1073.33 GPRESSAVG: 870200 487.578 4.10052 39.3828 38.0977 600.285 -14.6494 31.8635 -22.371 -1076.28 ENERGY: 870200 6395.3644 12285.7006 5114.9184 244.1721 -113800.9775 1350.4645 1.8442 0.0000 35153.4702 -53255.0432 307.9928 -88408.5133 -53071.3447 309.3812 -12385.9969 -109.0416 455296.5795 4.9284 3.8608 SMD 870300 -10.4398 -11.7177 1.96422 0 0 -367.49 PRESSURE: 870300 -11846.5 364.182 -42.6437 364.182 -11542.3 173.943 -41.8536 168.788 -12945.2 GPRESSURE: 870300 693.434 134.561 12.978 314.821 714.913 103.536 78.7803 -56.8829 -938.256 PRESSAVG: 870300 408.754 81.9205 48.576 81.9205 688.639 126.75 51.6205 116.374 -1083.28 GPRESSAVG: 870300 401.208 95.8369 50.3489 65.4224 693.207 121.263 56.2248 119.639 -1088.07 ENERGY: 870300 6440.2189 12326.2642 5149.3602 252.1547 -114044.4856 1455.7412 2.1843 0.0000 35074.3320 -53344.2303 307.2995 -88418.5622 -53154.9296 308.8916 -12111.3698 156.6970 454465.5336 4.7043 2.1143 SMD 870400 -10.3739 -11.5629 1.62779 0 0 -344.184 PRESSURE: 870400 -12138.6 531.402 228.244 531.402 -11246.8 163.747 228.914 163.63 -13251.5 GPRESSURE: 870400 -8.16889 249.943 273.898 250.977 658.939 -77.6647 334.96 204.309 -1317.13 PRESSAVG: 870400 423.324 115.723 59.0641 115.723 758.83 88.1124 61.8818 83.86 -1097.23 GPRESSAVG: 870400 431.674 123.755 48.5773 108.272 759.162 97.8703 66.0446 82.7944 -1099.43 ENERGY: 870400 6430.0086 12304.6385 5041.5024 253.5790 -113733.3626 1175.5126 1.3785 0.0000 35164.6736 -53362.0695 308.0910 -88526.7431 -53178.2448 308.6876 -12212.3182 -222.1189 454485.9466 28.3070 30.4692 SMD 870500 -10.9598 -11.5423 1.78222 0 0 -354.984 PRESSURE: 870500 -12010.2 51.463 189.169 51.463 -10976.8 -106.946 198.374 -107.894 -13165.2 GPRESSURE: 870500 420.609 92.4913 -0.0194528 -237.182 614.766 134.362 4.63981 -97.6443 -1165.49 PRESSAVG: 870500 339.421 40.7997 39.3677 40.7997 685.622 30.8269 43.4149 31.0862 -1142.93 GPRESSAVG: 870500 335.515 25.419 43.7696 54.6838 687.03 28.7295 40.5686 27.0688 -1136.66 ENERGY: 870500 6315.4289 12326.0268 5098.1653 258.1892 -113686.0041 1122.3161 2.1303 0.0000 35212.3213 -53351.4262 308.5085 -88563.7475 -53166.8802 309.2215 -12050.7113 -43.3705 455105.9529 -39.2949 -38.0374 SMD 870600 -10.5172 -11.3601 1.85156 0 0 -359.87 PRESSURE: 870600 -11830.9 75.982 75.7709 75.982 -11344.5 24.5313 86.5601 22.3367 -13809.1 GPRESSURE: 870600 618.997 -91.4774 18.3435 70.2724 853.489 85.2122 -152.319 -66.5159 -1557.52 PRESSAVG: 870600 335.092 119.649 -28.7081 119.649 763.013 -0.439016 -19.6695 -4.35571 -1106.31 GPRESSAVG: 870600 339.381 126.636 -33.2079 116.948 762.953 4.19953 -20.8394 -18.038 -1102.43 ENERGY: 870600 6414.1556 12333.2688 5074.9601 242.7098 -113820.3999 1400.3974 1.7621 0.0000 35004.6159 -53348.5303 306.6887 -88353.1461 -53166.6628 308.7820 -12328.1597 -28.3443 454763.3240 -2.7353 -0.0311 SMD 870700 -9.85698 -11.2087 2.05327 0 0 -373.955 PRESSURE: 870700 -11626.5 180.525 143.77 180.525 -11987.9 350.901 153.43 340.262 -13164.5 GPRESSURE: 870700 565.995 15.7437 84.1443 -24.7547 368.619 -8.96508 116.776 48.5856 -973.017 PRESSAVG: 870700 398.74 127.59 40.2191 127.59 667.092 39.0592 47.3258 38.2373 -1085.73 GPRESSAVG: 870700 403.702 125.021 47.2393 122.301 667.13 31.5259 47.907 57.5359 -1088.9 ENERGY: 870700 6454.3739 12260.1774 5045.1048 260.4513 -113699.5853 1285.3068 2.0243 0.0000 35024.9536 -53367.1932 306.8669 -88392.1469 -53188.7926 308.4446 -12259.6453 -12.8009 455589.5571 -6.6337 -6.0229 SMD 870800 -10.1624 -11.0652 1.64279 0 0 -345.504 PRESSURE: 870800 -12191 274.265 8.97987 274.265 -11861.3 219.694 3.17857 223.98 -13423.7 GPRESSURE: 870800 301.379 -34.5595 -165.756 1.56414 698.713 4.45433 69.3669 -113.172 -1091.12 PRESSAVG: 870800 499.032 10.3598 123.604 10.3598 693.039 65.0349 127.827 64.3471 -1118.79 GPRESSAVG: 870800 500.476 11.4203 125.348 24.9759 690.899 60.9154 124.705 70.9354 -1118.01 ENERGY: 870800 6356.1064 12336.3143 5067.0191 261.0351 -113899.7302 1332.0774 1.2863 0.0000 35192.6142 -53353.2775 308.3358 -88545.8917 -53167.9437 308.4640 -12492.0053 -30.3422 455073.6288 24.4265 24.4539 SMD 870900 -10.2133 -11.2003 1.65404 0 0 -346.356 PRESSURE: 870900 -12293.9 247.306 -131.927 247.306 -11522.6 249.079 -140.638 247.881 -13665.8 GPRESSURE: 870900 139.109 -114.746 -162.854 160.291 750.541 195.226 6.855 227.052 -1282.2 PRESSAVG: 870900 454.836 -29.7482 108.294 -29.7482 600.087 155.909 99.4382 157.831 -1172.61 GPRESSAVG: 870900 444.349 -32.5743 100.244 -31.7557 601.025 167.642 105.643 154.727 -1173.67 ENERGY: 870900 6447.0385 12343.5242 5042.1780 257.3697 -113523.8471 1203.6912 1.1075 0.0000 34980.5076 -53248.4305 306.4775 -88228.9380 -53066.0558 308.2992 -12494.0856 -130.8500 456980.3405 -39.2282 -42.7656 SMD 871000 -9.90386 -11.1061 1.90004 0 0 -363.517 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 871000 -11985.7 394.457 273.532 394.457 -11204 -191.502 264.803 -183.165 -13493.5 GPRESSURE: 871000 412.671 186.758 182.5 182.076 571.747 -282.301 91.7785 -83.1474 -1176.29 PRESSAVG: 871000 352.225 76.5012 63.9077 76.5012 642.314 45.2479 57.0237 48.1904 -1029.99 GPRESSAVG: 871000 354.346 75.3865 67.9344 63.0442 631.377 36.0378 51.75 31.6755 -1028.4 TIMING: 871000 CPU: 20240.1, 0.023148/step Wall: 20240.1, 0.023148/step, 32.9794 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 871000 6288.8988 12387.1741 5047.8174 265.4504 -113641.2450 1143.1636 1.6615 0.0000 35214.0954 -53292.9837 308.5240 -88507.0792 -53103.4379 307.6852 -12227.7272 -63.9569 456985.8167 -11.8185 -14.2255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 871000 WRITING COORDINATES TO DCD FILE AT STEP 871000 WRITING COORDINATES TO RESTART FILE AT STEP 871000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 871000 FINISHED WRITING RESTART VELOCITIES SMD 871100 -10.1325 -10.734 2.09426 0 0 -377.081 PRESSURE: 871100 -12025.1 -132.207 472.351 -132.207 -11343.1 -164.153 463.486 -157.211 -13409.6 GPRESSURE: 871100 419.03 31.0546 351.344 -39.6879 508.675 -117.577 428.023 52.0952 -1093.92 PRESSAVG: 871100 550.835 62.2984 111.754 62.2984 619.886 89.6325 100.773 97.7337 -1092.28 GPRESSAVG: 871100 548.401 72.4442 109.943 67.002 622.701 82.1553 105.009 112.343 -1084.22 ENERGY: 871100 6416.8140 12345.3842 5035.2900 258.5188 -113804.6349 1391.7403 2.3125 0.0000 34986.0147 -53368.5604 306.5257 -88354.5751 -53187.3380 308.5052 -12259.2837 -55.4059 456288.6843 26.1484 28.9597 SMD 871200 -10.5774 -10.5526 2.14074 0 0 -380.379 PRESSURE: 871200 -12021.1 308.242 210.087 308.242 -11352.1 -3.34986 204.643 3.69307 -12653 GPRESSURE: 871200 534.891 101.374 239.229 81.7189 488.859 0.477393 -26.7357 -63.0993 -705.304 PRESSAVG: 871200 542.781 10.2942 56.1059 10.2942 543.644 -4.91949 50.676 3.21261 -1087.53 GPRESSAVG: 871200 540.584 11.6577 57.8029 11.2616 551.216 3.33244 48.8959 5.50359 -1101.98 ENERGY: 871200 6373.9292 12258.0683 5006.1990 240.3660 -113671.9676 1274.8430 1.8535 0.0000 35086.1431 -53430.5654 307.4030 -88516.7086 -53252.2674 307.3836 -12008.7175 106.1487 457796.4665 -0.3682 -3.3942 SMD 871300 -9.96535 -11.2524 1.83449 0 0 -359.171 PRESSURE: 871300 -12062.9 -94.2877 205.648 -94.2877 -11939.6 298.789 191.577 302.241 -13843.2 GPRESSURE: 871300 152.268 -170.147 132.515 -0.710034 61.454 218.669 9.01186 206.779 -1506.91 PRESSAVG: 871300 565.535 -32.7271 85.9683 -32.7271 434.196 -5.66023 77.4742 -0.187783 -1138.29 GPRESSAVG: 871300 569.703 -41.4261 84.3629 -31.4407 439.332 -8.85899 88.4051 -4.84085 -1140.55 ENERGY: 871300 6468.4233 12359.0565 5060.5059 243.4041 -113821.4436 1137.2087 2.0370 0.0000 35092.7341 -53458.0739 307.4607 -88550.8081 -53272.3267 307.5721 -12615.2589 -431.0622 457221.0977 -46.1862 -43.8379 SMD 871400 -10.1232 -11.0334 2.00638 0 0 -371.183 PRESSURE: 871400 -12168.3 261.303 -87.3727 261.303 -11960.2 30.7343 -96.4841 29.115 -13408.2 GPRESSURE: 871400 151.246 126.151 -37.9228 236.205 115.487 -132.014 120.815 82.9956 -1342.74 PRESSAVG: 871400 573.67 -21.9989 -6.71603 -21.9989 665.39 58.9681 -14.4719 53.9276 -1153.27 GPRESSAVG: 871400 579.418 -31.1117 -2.43944 -19.6541 655.812 63.5329 -25.8382 50.5999 -1141.57 ENERGY: 871400 6361.9932 12253.6226 5042.1571 238.5026 -113715.8855 1196.7391 1.6535 0.0000 35079.1639 -53542.0535 307.3418 -88621.2174 -53360.2591 307.4819 -12512.2477 -358.6690 457334.6093 28.5981 31.2194 SMD 871500 -10.1694 -10.9848 1.43858 0 0 -331.803 PRESSURE: 871500 -11746.5 210.253 -45.6904 210.253 -11642.2 45.8538 -51.73 38.3631 -12842.6 GPRESSURE: 871500 1032.47 91.8821 -27.0222 -58.716 868.092 229.535 92.3849 261.3 -625.928 PRESSAVG: 871500 507.783 90.336 -77.9794 90.336 572.354 -34.6886 -85.4967 -39.922 -1067.74 GPRESSAVG: 871500 504.881 101.382 -85.5869 79.2693 576.608 -34.1113 -83.3903 -32.5193 -1074.72 ENERGY: 871500 6318.8180 12226.1376 5041.1079 265.7120 -113903.5764 1432.2693 4.0529 0.0000 35005.5663 -53609.9123 306.6970 -88615.4787 -53425.9514 307.4974 -12077.0763 424.8794 456779.8708 4.1333 2.2559 SMD 871600 -9.57315 -10.8833 1.55888 0 0 -340.231 PRESSURE: 871600 -11828.6 143.739 -209.124 143.739 -11847 220.917 -212.07 218.177 -13071.3 GPRESSURE: 871600 704.235 77.3195 -199.988 53.8679 786.363 271.928 -62.0021 394.094 -1108.84 PRESSAVG: 871600 546.961 103.808 -67.7439 103.808 562.004 72.0992 -68.9731 64.3192 -1159.78 GPRESSAVG: 871600 543.769 99.4083 -69.4257 113.263 560.789 78.5035 -66.2856 58.5203 -1160.86 ENERGY: 871600 6373.6251 12186.9472 4999.3571 255.5090 -113693.8389 1298.6552 2.3430 0.0000 34938.7232 -53638.6791 306.1114 -88577.4023 -53455.3469 306.7302 -12248.9890 127.2516 456936.2194 -16.9393 -18.7659 SMD 871700 -10.3573 -10.5469 1.44782 0 0 -332.584 PRESSURE: 871700 -11826.1 -29.0253 -99.827 -29.0253 -11798.1 199.92 -105.711 197.469 -13099.2 GPRESSURE: 871700 523.77 16.6206 -27.6883 -3.32423 477.454 212.932 -12.5456 272.33 -1167.52 PRESSAVG: 871700 566.137 -68.2503 -54.3581 -68.2503 527.781 83.1074 -61.6045 79.9334 -1015.99 GPRESSAVG: 871700 554.187 -60.294 -50.3486 -76.1884 531.172 85.4338 -62.3435 81.0212 -1018.33 ENERGY: 871700 6377.6228 12177.6227 5037.4345 231.4182 -114111.4610 1590.0777 1.8081 0.0000 35061.9543 -53633.5226 307.1910 -88695.4770 -53451.6402 306.8073 -12241.1309 -55.4307 455698.6636 25.9761 22.3445 SMD 871800 -10.5745 -10.6304 1.33446 0 0 -324.777 PRESSURE: 871800 -11971.3 159.93 129.523 159.93 -11824.1 245.941 119.959 244.933 -13527 GPRESSURE: 871800 351.092 -80.2467 -33.5565 150.196 400.816 268.199 66.1219 324.512 -1412.46 PRESSAVG: 871800 637.308 -115.156 -13.123 -115.156 655.284 207.854 -18.5187 204.674 -1265.46 GPRESSAVG: 871800 641.355 -110.815 -8.71092 -110.684 646.245 196.027 -19.1494 211.949 -1255.73 ENERGY: 871800 6355.6069 12262.6588 5048.1456 250.8706 -113973.9199 1297.4373 3.5714 0.0000 35121.7034 -53633.9259 307.7145 -88755.6293 -53443.6571 307.4148 -12440.7940 -220.1841 456051.3563 9.0438 10.6227 SMD 871900 -10.3223 -10.7165 1.87921 0 0 -362.695 PRESSURE: 871900 -11181.2 -266.89 120.103 -266.89 -11813.5 211.974 110.47 202.144 -13509.7 GPRESSURE: 871900 710.324 -174.886 -50.0989 -131.251 313.415 301.989 45.2725 478.061 -1510.86 PRESSAVG: 871900 679.594 27.3255 63.6787 27.3255 565.398 -2.651 55.8838 -5.07826 -1228.92 GPRESSAVG: 871900 674.333 23.6378 61.7514 26.6561 573.76 -1.97363 49.9633 -10.5763 -1235.45 ENERGY: 871900 6424.1226 12359.0901 5071.9374 249.1751 -113802.1062 1358.7321 3.8386 0.0000 34793.0009 -53542.2095 304.8346 -88335.2104 -53363.9708 307.9817 -12168.1492 -162.3742 456989.9409 5.3583 4.2150 SMD 872000 -10.6228 -11.0104 1.47344 0 0 -334.572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 872000 -11462 -252.519 -146.803 -252.519 -11472.2 82.0971 -158.546 71.5656 -13335.2 GPRESSURE: 872000 688.178 -188.292 -4.03385 -323.385 632.594 -14.2237 12.837 38.1101 -1461.89 PRESSAVG: 872000 655.413 -28.1373 -48.2819 -28.1373 632.761 17.8651 -58.6393 8.76207 -1269.9 GPRESSAVG: 872000 663.813 -28.1742 -51.6541 -34.3463 627.938 10.7137 -47.7752 17.9343 -1276.36 TIMING: 872000 CPU: 20263.3, 0.0231833/step Wall: 20263.3, 0.0231833/step, 33.0233 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 872000 6473.1438 12360.3451 5078.2856 235.0664 -114007.9515 1392.4643 3.5732 0.0000 34951.4499 -53513.6232 306.2229 -88465.0731 -53332.6055 307.7941 -12089.7789 -47.0395 456469.8837 6.0923 5.1287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 872000 WRITING COORDINATES TO DCD FILE AT STEP 872000 WRITING COORDINATES TO RESTART FILE AT STEP 872000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 872000 FINISHED WRITING RESTART VELOCITIES SMD 872100 -10.6117 -10.9109 1.60378 0 0 -343.697 PRESSURE: 872100 -11143.2 -124.182 85.0595 -124.182 -10887.2 -65.8454 77.4888 -64.5093 -12992.5 GPRESSURE: 872100 785.376 -10.5683 123.744 -15.8369 1169.03 -160.648 83.2855 -281.931 -1068.22 PRESSAVG: 872100 621.923 -2.37843 36.9515 -2.37843 611.716 -30.3129 28.9251 -38.4547 -1297.92 GPRESSAVG: 872100 625.543 -7.06802 35.8013 11.475 618.247 -25.7488 14.1514 -53.7412 -1281.24 ENERGY: 872100 6353.3414 12244.2947 5061.0459 255.9889 -113747.5183 1331.5992 2.4653 0.0000 34995.7918 -53502.9911 306.6114 -88498.7829 -53309.8750 306.8200 -11674.2903 295.3972 456215.2447 -21.4256 -12.4819 SMD 872200 -10.3148 -10.9488 1.63179 0 0 -345.713 PRESSURE: 872200 -11491.7 -32.6519 104.695 -32.6519 -12186.1 -168.4 83.3752 -160.321 -13159.9 GPRESSURE: 872200 664.656 22.12 178.136 -39.6031 287.579 -181.573 168.089 -191.592 -1432.54 PRESSAVG: 872200 712.913 -56.7683 13.6852 -56.7683 599.249 -27.4143 0.44488 -22.0287 -1255.58 GPRESSAVG: 872200 710.321 -49.3175 19.6144 -62.1365 599.14 -28.8563 3.48571 -17.7602 -1255.19 ENERGY: 872200 6345.8441 12278.7446 5024.4414 246.9427 -114037.8398 1369.4044 3.7797 0.0000 35310.7438 -53457.9392 309.3708 -88768.6830 -53268.5328 307.9724 -12279.2173 -160.1027 455280.0537 18.8621 18.0904 LDB: ============= START OF LOAD BALANCING ============== 20312.4 LDB: ============== END OF LOAD BALANCING =============== 20312.4 SMD 872300 -10.6443 -10.9343 1.4402 0 0 -332.471 PRESSURE: 872300 -11314.1 -641.479 206.461 -641.479 -11902.7 337.569 186.864 351.763 -13426.3 GPRESSURE: 872300 818.673 -404.903 187.776 -315.697 610.688 365.976 150.204 397.523 -1387.26 PRESSAVG: 872300 761.518 -132.2 -32.1475 -132.2 536.597 40.3398 -52.3676 53.4722 -1298.02 GPRESSAVG: 872300 759.449 -137.647 -34.4092 -126.732 544.836 47.2257 -51.0209 65.6639 -1310.38 ENERGY: 872300 6458.9491 12254.4352 5104.3674 246.5576 -113863.8562 1388.6340 5.2609 0.0000 34968.1343 -53437.5178 306.3690 -88405.6520 -53249.7385 308.0022 -12214.3886 14.0327 455453.2972 0.0301 -2.0330 LDB: ============= START OF LOAD BALANCING ============== 20314.7 LDB: TIME 20314.7 LOAD: AVG 1.54253 MAX 1.5925 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25943 LDB: TIME 20314.7 LOAD: AVG 1.54253 MAX 1.5925 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25943 LDB: ============== END OF LOAD BALANCING =============== 20314.7 SMD 872400 -9.98681 -10.9263 1.77561 0 0 -355.845 PRESSURE: 872400 -11756 -354.206 85.8644 -354.206 -11895.5 -0.819552 74.7799 12.9301 -13162.9 GPRESSURE: 872400 578.221 -179.343 140.563 -122.679 657.762 -57.9583 209.144 0.467729 -955.708 PRESSAVG: 872400 634.565 -99.1234 85.5704 -99.1234 619.986 -71.9441 69.8987 -58.9602 -1284.87 GPRESSAVG: 872400 639.405 -97.6541 91.1182 -102.916 614.484 -67.1773 63.1211 -55.1639 -1269.42 ENERGY: 872400 6449.4109 12260.0590 5054.0845 249.9375 -113748.0926 1191.0876 3.5901 0.0000 35086.4408 -53453.4822 307.4056 -88539.9230 -53270.1363 307.3931 -12271.4378 93.4249 455398.2172 -10.1065 -5.1786 SMD 872500 -10.0218 -11.2857 1.5847 0 0 -342.65 PRESSURE: 872500 -11951.4 -361.354 213.273 -361.354 -12054.2 -51.3725 205.479 -41.0216 -13416.1 GPRESSURE: 872500 347.909 -159.808 -9.10053 -294.859 351.602 86.1629 -2.67253 21.1337 -1199.7 PRESSAVG: 872500 667.153 -168.349 -70.0406 -168.349 639.243 1.96289 -77.1205 12.5481 -1250.73 GPRESSAVG: 872500 674.377 -165.586 -73.3092 -167.872 638.279 -9.53904 -61.5229 10.6091 -1259.37 ENERGY: 872500 6431.3057 12273.9506 5092.3702 233.6279 -113519.6969 1147.2681 3.0252 0.0000 35018.4926 -53319.6566 306.8103 -88338.1492 -53132.1927 307.2335 -12473.9135 -166.7310 455960.9206 18.5547 17.7618 SMD 872600 -10.3603 -11.1022 1.67548 0 0 -349.027 PRESSURE: 872600 -11486.4 -59.5699 48.8038 -59.5699 -11944.8 254.908 43.6253 261.989 -13961.1 GPRESSURE: 872600 990.122 -83.1408 45.2306 -17.3733 766.572 248.543 -169.363 140.419 -1378.92 PRESSAVG: 872600 586.522 -185.374 53.2975 -185.374 523.641 -44.8583 46.5724 -34.6327 -1160.92 GPRESSAVG: 872600 581.86 -188.823 51.3453 -193.516 525.42 -41.0478 44.1108 -42.597 -1161.88 ENERGY: 872600 6453.6914 12353.7530 5073.2062 239.9015 -113597.2219 1198.2597 2.9803 0.0000 35013.1595 -53262.2704 306.7635 -88275.4298 -53074.9082 308.0362 -12464.0843 125.9257 455370.6531 -16.9181 -18.2009 SMD 872700 -10.1436 -11.2413 1.52522 0 0 -338.656 PRESSURE: 872700 -11977.5 -206.247 224.282 -206.247 -12395.6 170.816 220.136 178.331 -13569.7 GPRESSURE: 872700 736.886 -117.854 75.5165 -183.202 371.449 111.107 83.2102 21.7601 -1151.32 PRESSAVG: 872700 677.152 -97.7074 40.0665 -97.7074 613.258 -51.61 37.005 -45.6694 -1247.18 GPRESSAVG: 872700 672.777 -103.046 45.4002 -92.2983 605.489 -58.1931 29.6888 -43.0313 -1248.86 ENERGY: 872700 6375.5921 12291.6938 5027.2734 248.5114 -113767.3081 1288.0077 2.3174 0.0000 35235.0117 -53298.9005 308.7073 -88533.9123 -53110.2959 308.2897 -12647.6098 -14.3300 454598.5475 14.4096 9.8021 SMD 872800 -10.1141 -11.2146 1.61763 0 0 -345.146 PRESSURE: 872800 -12140.5 -349.131 405.283 -349.131 -12092.2 136.462 395.733 148.533 -13676.8 GPRESSURE: 872800 203.975 -343.162 301.301 -296.984 385.118 -9.28853 229.931 5.57432 -1519.26 PRESSAVG: 872800 600.244 -160.36 97.4843 -160.36 580.183 -66.5534 94.1297 -59.2786 -1247.19 GPRESSAVG: 872800 600.28 -152.634 98.9415 -153.194 573.299 -55.0431 91.0173 -70.6896 -1249.76 ENERGY: 872800 6348.7456 12409.1245 5063.3816 261.7118 -113851.0243 1344.5116 1.9936 0.0000 35101.4060 -53320.1497 307.5367 -88421.5557 -53124.6782 309.1352 -12636.4814 -310.0563 455075.4987 -22.2541 -25.3941 SMD 872900 -10.3907 -11.5606 1.45468 0 0 -333.894 PRESSURE: 872900 -11558.4 -167.999 209.551 -167.999 -11697.8 350.962 206.966 367.148 -12761.1 GPRESSURE: 872900 701.446 -182.669 280.477 32.5691 729.12 253.906 191.986 -10.8743 -798.162 PRESSAVG: 872900 726.383 -154.257 103.327 -154.257 477.095 -55.7055 98.5179 -40.5466 -1139.27 GPRESSAVG: 872900 722.289 -156.146 104.518 -155.321 482.209 -61.0137 113.1 -22.8554 -1144.66 ENERGY: 872900 6269.1873 12194.1782 5065.0433 268.9666 -113778.3962 1292.7652 2.6442 0.0000 35381.7717 -53303.8396 309.9931 -88685.6113 -53110.2818 307.9959 -12005.7311 210.8014 455511.4865 21.4024 19.9461 SMD 873000 -10.0086 -11.2997 1.62559 0 0 -345.838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 873000 -11127.1 -375.625 -160.266 -375.625 -11952.8 -192.132 -168.534 -186.528 -13331.3 GPRESSURE: 873000 587.525 -406.736 73.6333 -264.848 439.433 -243.231 -15.361 -279.848 -1443.24 PRESSAVG: 873000 660.618 -137.773 62.8854 -137.773 507.004 -22.8895 61.3973 -14.5284 -1227.15 GPRESSAVG: 873000 658.611 -141.529 51.9536 -142.027 504.357 -30.4999 54.2663 -19.5347 -1221.41 TIMING: 873000 CPU: 20286.6, 0.0232392/step Wall: 20286.6, 0.0232392/step, 33.0964 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 873000 6293.4514 12269.5972 5081.8169 256.8144 -113537.3824 1326.9823 1.8859 0.0000 35098.0869 -53208.7473 307.5076 -88306.8342 -53019.3604 307.9032 -12137.0662 -138.7603 457150.2534 -19.8435 -19.4800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 873000 WRITING COORDINATES TO DCD FILE AT STEP 873000 WRITING COORDINATES TO RESTART FILE AT STEP 873000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 873000 FINISHED WRITING RESTART VELOCITIES SMD 873100 -10.7178 -11.4706 1.58395 0 0 -343.014 PRESSURE: 873100 -10699.5 -199.711 93.4969 -199.711 -11133.4 -346.981 83.0234 -338.505 -12322 GPRESSURE: 873100 1180.89 -96.7875 267.295 -156.392 831.117 -146.213 342.178 -161.966 -754.028 PRESSAVG: 873100 753.865 -119.253 55.8196 -119.253 471.672 -83.9573 44.1586 -81.7555 -1250.26 GPRESSAVG: 873100 756.453 -114.646 63.0395 -110.979 476.258 -69.0096 41.201 -87.4726 -1249.53 ENERGY: 873100 6294.1577 12316.6915 5026.0250 271.4731 -114032.1311 1728.0880 2.1134 0.0000 35201.7427 -53191.8397 308.4158 -88393.5824 -53006.1559 308.4694 -11384.9379 419.3258 455386.9465 -8.2405 -5.6061 SMD 873200 -10.1467 -11.2659 1.59628 0 0 -343.941 PRESSURE: 873200 -11094.3 -142.498 -315.139 -142.498 -11769 -72.4369 -316.058 -71.8272 -12451.1 GPRESSURE: 873200 1066.37 54.8036 -232.143 -151.064 547.228 30.876 -446.03 -163.256 -540.352 PRESSAVG: 873200 696.781 -66.865 40.7292 -66.865 557.031 -41.1282 37.6539 -36.8702 -1287.3 GPRESSAVG: 873200 701.145 -69.2353 31.4913 -66.9044 568.151 -50.1217 39.7353 -32.6552 -1279.26 ENERGY: 873200 6371.0861 12203.2978 5026.3426 260.1249 -113886.5804 1524.0579 3.0325 0.0000 35373.4901 -53125.1486 309.9205 -88498.6387 -52935.5952 309.4305 -11771.5030 357.7481 456076.9838 -11.1626 -3.3215 SMD 873300 -10.4143 -11.3562 1.76878 0 0 -355.995 PRESSURE: 873300 -11543.1 -401.285 -82.0597 -401.285 -11829 263.397 -84.8253 262.067 -13213.9 GPRESSURE: 873300 1028.74 -169.494 -80.2463 -18.3601 511.752 88.6569 -18.7659 -20.3904 -1134.72 PRESSAVG: 873300 706.994 -105.48 -63.9334 -105.48 513.56 -43.4224 -57.4526 -47.7468 -1303.6 GPRESSAVG: 873300 710.98 -107.525 -52.1417 -106.326 507.521 -51.2403 -57.97 -55.4217 -1305.05 ENERGY: 873300 6483.0292 12343.8032 5039.0741 258.4596 -113736.3237 1353.5012 3.7695 0.0000 35115.7789 -53138.9081 307.6626 -88254.6869 -52952.0640 308.6908 -12195.3457 135.2580 455938.1583 -27.6830 -28.8501 SMD 873400 -10.2026 -11.0804 1.1502 0 0 -313.086 PRESSURE: 873400 -11033 -237.754 -140.461 -237.754 -11554.4 -41.9092 -148.429 -49.1385 -13371 GPRESSURE: 873400 1072.77 8.55738 -104.878 84.5765 552.182 -90.3119 -109.905 -56.3461 -1232.67 PRESSAVG: 873400 697.856 -139.672 31.3421 -139.672 590.105 -64.8453 26.1222 -65.8746 -1250.68 GPRESSAVG: 873400 689.985 -127 31.2448 -149.296 591.004 -60.2974 28.8788 -58.9889 -1249.36 ENERGY: 873400 6418.1388 12159.5692 5022.0676 253.1790 -113471.1459 1278.3932 2.6856 0.0000 35190.8091 -53146.3035 308.3200 -88337.1126 -52968.0550 308.5426 -11986.1468 130.7602 456722.1059 12.4272 10.5439 SMD 873500 -10.0765 -11.3012 1.41225 0 0 -331.363 PRESSURE: 873500 -12034.5 -231.979 -137.925 -231.979 -12024.3 171.335 -143.096 160.7 -13925.6 GPRESSURE: 873500 162.161 -119.843 0.145353 -56.1789 409.627 124.588 -51.1393 26.0067 -1736.79 PRESSAVG: 873500 689.083 17.6535 74.0601 17.6535 618.082 -15.3455 68.9022 -23.1785 -1250.61 GPRESSAVG: 873500 688.138 16.298 70.4118 15.7377 611.383 -11.9202 74.503 -26.9416 -1258.81 ENERGY: 873500 6422.9152 12336.1248 5060.8854 246.9274 -113541.6761 1248.1531 1.6823 0.0000 35155.5669 -53069.4210 308.0112 -88224.9879 -52880.3937 308.3398 -12661.4864 -388.3330 456390.8827 18.8518 13.5692 SMD 873600 -10.4172 -11.0661 1.27272 0 0 -321.738 PRESSURE: 873600 -11028.3 -355.192 -55.664 -355.192 -11932.1 341.581 -66.0618 323.025 -13754.1 GPRESSURE: 873600 1141.7 -130.646 -141.381 -165.582 565.199 79.76 9.75325 211.475 -1537.89 PRESSAVG: 873600 813.135 -58.2568 63.3388 -58.2568 532.733 122.798 53.9405 108.97 -1333.46 GPRESSAVG: 873600 810.823 -65.8649 50.763 -53.2096 539.14 121.258 47.7671 108.116 -1334.29 ENERGY: 873600 6417.6352 12220.7537 5055.1639 246.1919 -113779.6753 1449.6050 2.5194 0.0000 35323.4395 -53064.3667 309.4820 -88387.8062 -52880.3917 309.4797 -12238.1598 56.3354 456309.1806 4.1360 5.2246 SMD 873700 -9.94481 -11.3994 1.71475 0 0 -352.519 PRESSURE: 873700 -11059.5 169.042 -60.9776 169.042 -11959.9 354.591 -47.8929 327.519 -12964.1 GPRESSURE: 873700 783.748 118.555 5.39742 -263.602 336.44 71.8347 -157.856 320.43 -1074.01 PRESSAVG: 873700 771.237 -74.8133 84.9436 -74.8133 553.688 92.4388 83.2284 74.5282 -1269.61 GPRESSAVG: 873700 768.858 -87.1374 98.8663 -77.4338 554.394 95.2825 77.4466 75.193 -1261.62 ENERGY: 873700 6411.0110 12228.0610 5029.3957 261.5174 -113432.2565 1295.5907 1.9765 0.0000 35169.7274 -53034.9769 308.1353 -88204.7043 -52850.0040 309.8497 -11994.5006 15.3927 457456.6146 18.4374 20.5451 SMD 873800 -10.4031 -11.4229 1.66545 0 0 -349.163 PRESSURE: 873800 -11865.1 123.578 366.195 123.578 -11944 160.644 367.871 145.208 -13762.2 GPRESSURE: 873800 26.8559 -59.6418 307.787 11.0996 235.619 116.405 37.3104 13.2857 -1642.26 PRESSAVG: 873800 621.527 3.37542 158.382 3.37542 546.678 79.9934 164.271 63.081 -1085.19 GPRESSAVG: 873800 633.985 12.5166 141.689 11.1881 543.995 75.1692 166.41 66.7358 -1087.86 ENERGY: 873800 6417.1446 12216.4514 5078.9101 253.0387 -113422.7171 1153.1817 2.6709 0.0000 35212.3588 -53088.9610 308.5088 -88301.3198 -52902.7579 309.3775 -12523.7762 -459.9278 457266.6978 27.6726 30.0400 SMD 873900 -10.3146 -11.1977 1.40449 0 0 -331.101 PRESSURE: 873900 -11401 -165.569 441.368 -165.569 -11891.7 536.113 436.392 516.941 -13598.8 GPRESSURE: 873900 1068.45 -405.765 376.981 -385.225 457.984 115.836 247.38 393.555 -1151.36 PRESSAVG: 873900 662.165 40.983 150.333 40.983 506.864 105.695 145.766 88.0842 -1239.77 GPRESSAVG: 873900 663.909 47.9332 166.358 46.7675 512.828 98.0894 147.7 84.2777 -1243.73 ENERGY: 873900 6400.1771 12146.8701 5045.6103 223.3484 -113400.4475 1188.4651 3.1594 0.0000 35250.2275 -53142.5895 308.8406 -88392.8170 -52954.2286 309.3047 -12297.1435 125.0247 455934.3303 -23.5800 -22.3310 SMD 874000 -10.0523 -11.063 1.59127 0 0 -344.149 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 874000 -11566.3 -16.9239 330.212 -16.9239 -11735.9 135.132 325.482 123.279 -13808.5 GPRESSURE: 874000 828.581 -134.249 336.347 -88.4337 624.823 -37.7874 66.4063 67.6982 -1387.71 PRESSAVG: 874000 758.4 -96.0721 132.033 -96.0721 537.371 187.972 127.598 169.421 -1280.19 GPRESSAVG: 874000 744.564 -97.2177 134.959 -101.091 529.426 195.773 130.677 172.979 -1278.38 TIMING: 874000 CPU: 20309.8, 0.0231853/step Wall: 20309.8, 0.0231853/step, 33.0133 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 874000 6489.2820 12161.0907 5048.0968 225.8484 -113536.4367 1307.2321 1.6618 0.0000 35149.0770 -53154.1480 307.9544 -88303.2250 -52970.8040 307.7906 -12370.2567 21.8964 456452.5322 5.1928 -1.4622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 874000 WRITING COORDINATES TO DCD FILE AT STEP 874000 WRITING COORDINATES TO RESTART FILE AT STEP 874000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 874000 FINISHED WRITING RESTART VELOCITIES SMD 874100 -9.8717 -10.9817 1.8489 0 0 -362.117 PRESSURE: 874100 -11336.5 28.5268 365.628 28.5268 -11413.3 -177.381 365.587 -184.475 -13623.9 GPRESSURE: 874100 862.124 226.495 233.858 -88.3552 813.369 -96.3666 388.314 -46.5961 -1274.62 PRESSAVG: 874100 638.218 13.8054 135.37 13.8054 639.479 106.787 135.681 99.1926 -1329.42 GPRESSAVG: 874100 641.21 9.39616 138.347 2.42528 645.424 111.046 133.578 98.8649 -1332.55 ENERGY: 874100 6355.0997 12257.3069 5137.6971 250.9848 -113564.2326 1406.2871 1.0269 0.0000 35097.2461 -53058.5839 307.5002 -88155.8300 -52866.4835 308.2096 -12124.5492 133.6250 456012.6267 -17.2393 -15.3055 SMD 874200 -9.84651 -10.9966 1.72631 0 0 -353.67 PRESSURE: 874200 -11670.4 -103.791 18.2818 -103.791 -11260.2 -127.835 27.6251 -140.845 -13820.6 GPRESSURE: 874200 322.545 32.012 -82.4244 144.243 806.468 -101.881 14.6068 -89.9879 -1634.75 PRESSAVG: 874200 654.99 -36.7637 68.7754 -36.7637 694.911 162.267 70.6423 155.426 -1318.74 GPRESSAVG: 874200 655.871 -37.0242 60.8137 -21.1433 685.079 162.55 71.8171 151.598 -1311.69 ENERGY: 874200 6439.6697 12279.4442 5079.5796 277.5603 -113793.2865 1539.4860 0.9748 0.0000 35082.6926 -53093.8795 307.3727 -88176.5721 -52903.7368 309.1747 -12250.4028 -168.5784 456900.1441 10.3869 9.7546 SMD 874300 -10.176 -11.2876 1.7473 0 0 -355.197 PRESSURE: 874300 -11270.8 -329.637 163.478 -329.637 -10596 -59.5302 175.534 -87.3734 -12433.9 GPRESSURE: 874300 904.785 -34.9844 224.514 -93.5745 1325.63 53.1051 172.999 -106.718 -593.469 PRESSAVG: 874300 616.942 30.3433 186.578 30.3433 740.319 111.971 198.864 89.219 -1290.49 GPRESSAVG: 874300 613.364 28.9265 197.63 18.5836 742.176 107.621 197.03 80.5923 -1298.75 ENERGY: 874300 6437.4252 12268.7256 5089.3293 246.7103 -113807.6901 1553.6830 2.7062 0.0000 35109.0641 -53100.0463 307.6038 -88209.1104 -52915.9220 308.9452 -11433.5475 545.6478 456320.9323 22.2555 18.9291 SMD 874400 -10.1517 -10.9217 1.95432 0 0 -369.65 PRESSURE: 874400 -11557.5 126.041 176.04 126.041 -11229.6 100.072 196.501 69.9836 -13566.4 GPRESSURE: 874400 590.618 205.717 355.303 299.994 476.201 -160.221 136.184 27.6316 -1559.96 PRESSAVG: 874400 571.429 11.113 193.268 11.113 681.131 89.3058 212.889 59.9164 -1252.09 GPRESSAVG: 874400 580.01 11.176 179.751 16.4191 681.564 85.6024 220.664 66.2584 -1248.4 ENERGY: 874400 6422.2386 12302.5504 5147.9032 259.4765 -113578.1880 1322.3751 3.3823 0.0000 35033.5240 -53086.7379 306.9419 -88120.2619 -52901.8070 308.6027 -12117.8098 -164.3807 457080.5920 0.1584 4.3908 SMD 874500 -10.5147 -10.9446 1.86142 0 0 -363.265 PRESSURE: 874500 -11501 1.88884 158.811 1.88884 -11087.6 433.856 170.416 410.176 -12915 GPRESSURE: 874500 853.858 0.749046 148.94 -57.8949 750.939 117.999 177.419 66.0067 -756.853 PRESSAVG: 874500 651.895 46.3047 126.559 46.3047 613.73 153.526 142.832 124.656 -1250.69 GPRESSAVG: 874500 648.035 50.0975 130.88 45.0847 626.153 157.675 137.019 125.923 -1242.54 ENERGY: 874500 6362.9671 12325.0862 5093.6787 242.4726 -113817.2204 1524.3878 2.0430 0.0000 35169.5410 -53097.0440 308.1336 -88266.5850 -52911.1497 308.7670 -11834.5153 282.6481 456598.4405 4.9786 10.5493 SMD 874600 -10.1148 -11.2288 1.80809 0 0 -359.63 PRESSURE: 874600 -12478 -190.223 51.254 -190.223 -11974.5 210.479 58.5471 182.517 -13493.7 GPRESSURE: 874600 172.889 93.6583 -21.4732 -170.511 141.79 115.102 -50.2853 117.036 -1400.71 PRESSAVG: 874600 656.89 -2.8848 70.7515 -2.8848 608.009 120.137 79.783 94.0515 -1146.63 GPRESSAVG: 874600 661.01 6.80998 62.5773 -9.18269 611.153 116.864 71.63 92.2249 -1159.79 ENERGY: 874600 6500.5570 12321.8741 5057.2244 237.7912 -113713.6782 1334.8482 2.3626 0.0000 35071.3465 -53187.6741 307.2733 -88259.0206 -52993.2143 309.1756 -12648.7570 -362.0101 456304.4562 39.4227 37.4570 SMD 874700 -10.5671 -10.5547 1.84526 0 0 -362.281 PRESSURE: 874700 -11732.4 350.644 120.473 350.644 -11244.4 106.27 121.263 84.1631 -13479.1 GPRESSURE: 874700 684.6 214.614 279.389 176.985 860.434 128.71 167.359 147.844 -1086.71 PRESSAVG: 874700 690.66 57.2012 -34.8866 57.2012 553.373 138.697 -33.0425 117.985 -1252.29 GPRESSAVG: 874700 683.827 44.3269 -31.8379 51.3825 550.297 137.145 -28.4363 115.146 -1244.53 ENERGY: 874700 6446.1561 12213.4259 5083.8204 259.4203 -113473.6857 1193.2117 2.4717 0.0000 35151.7876 -53123.3919 307.9781 -88275.1795 -52942.9695 308.3839 -12151.9612 152.7756 456547.7305 -2.7520 -3.4686 SMD 874800 -10.5912 -10.8998 1.97777 0 0 -371.558 PRESSURE: 874800 -11529.5 20.06 -362.522 20.06 -12076.9 156.815 -351.276 137.029 -13876 GPRESSURE: 874800 707.638 54.3743 -175.48 169.579 298.293 69.6178 -98.1586 227.322 -1790.15 PRESSAVG: 874800 669.27 8.60115 48.572 8.60115 493.71 115.102 59.1889 92.8136 -1159.15 GPRESSAVG: 874800 662.721 15.835 55.2947 11.6618 490.097 113.872 60.1499 109.668 -1152.69 ENERGY: 874800 6459.1509 12170.0919 5053.7850 272.5984 -113702.0241 1383.5268 2.3021 0.0000 35225.5837 -53134.9852 308.6247 -88360.5689 -52953.7310 309.6325 -12494.1105 -261.4075 457728.1193 1.2753 0.0434 SMD 874900 -10.5638 -11.115 1.61557 0 0 -346.462 PRESSURE: 874900 -11787.3 106.181 -153.655 106.181 -12049.8 -6.7575 -146.97 -21.4299 -13715.4 GPRESSURE: 874900 527.137 -36.4431 -117.056 -34.7809 171.709 119.346 -161.537 38.3274 -1332.74 PRESSAVG: 874900 638.987 2.19524 -54.925 2.19524 505.041 94.8313 -45.5957 76.0338 -1124.06 GPRESSAVG: 874900 645.096 -2.93502 -55.5473 10.9581 505.262 105.662 -40.1287 69.2887 -1131.57 ENERGY: 874900 6437.0510 12297.3788 5029.1573 243.3961 -113593.7411 1242.7896 2.5146 0.0000 35166.2240 -53175.2296 308.1046 -88341.4536 -52986.2635 309.0703 -12517.5119 -211.2991 456770.5988 6.6547 6.2619 SMD 875000 -10.7105 -10.8406 1.68651 0 0 -351.46 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 875000 -11698 473.93 -202.95 473.93 -11992.6 -145.286 -186.002 -153.499 -13462.9 GPRESSURE: 875000 444.394 109.816 -67.6763 341.055 355.812 60.8906 -111.928 126.153 -1326.55 PRESSAVG: 875000 648.488 -51.7907 -124.471 -51.7907 503.189 49.3781 -114.793 35.2049 -1152.23 GPRESSAVG: 875000 657.028 -61.4515 -121.732 -52.3211 498.504 56.8716 -112.312 32.2083 -1148.85 TIMING: 875000 CPU: 20333, 0.0232475/step Wall: 20333, 0.0232475/step, 33.0954 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 875000 6505.5905 12301.1206 5078.4550 254.1658 -113704.2632 1225.0651 2.8955 0.0000 35097.9341 -53239.0367 307.5063 -88336.9708 -53054.6313 309.2533 -12384.4670 -175.4475 456247.6389 -0.1856 2.2290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 875000 WRITING COORDINATES TO DCD FILE AT STEP 875000 WRITING COORDINATES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART VELOCITIES SMD 875100 -10.5095 -10.9566 1.48209 0 0 -337.327 PRESSURE: 875100 -12150.1 -206.119 -58.4154 -206.119 -11724.9 131.265 -43.0731 108.995 -13829.5 GPRESSURE: 875100 241.65 -105.717 220.986 -120.98 235.335 -22.4411 0.824265 91.6132 -1732.91 PRESSAVG: 875100 687.924 24.5649 16.4085 24.5649 610.856 103.391 33.4339 88.1495 -1329.04 GPRESSAVG: 875100 682.582 42.534 12.304 22.4947 606.657 87.3273 31.4958 93.2255 -1327.6 ENERGY: 875100 6434.1329 12216.4459 5054.9098 249.8652 -113534.7343 1162.0601 3.2934 0.0000 35076.5628 -53337.4640 307.3190 -88414.0268 -53146.1614 309.0430 -12568.1489 -418.6418 456191.3935 -10.0858 -12.7863 SMD 875200 -10.3632 -11.3638 1.46404 0 0 -336.142 PRESSURE: 875200 -11404.6 165.793 -8.41893 165.793 -11407.6 -207.022 -2.84888 -224.921 -12499.7 GPRESSURE: 875200 1085.74 104.239 220.672 22.6314 924.719 -168.63 58.9604 -153.108 -478.609 PRESSAVG: 875200 708.569 -50.4954 -30.0524 -50.4954 524.611 75.6883 -21.4516 58.5705 -1296.83 GPRESSAVG: 875200 707.761 -66.2486 -33.5953 -37.0818 539.153 80.0285 -23.7759 59.0618 -1306.17 ENERGY: 875200 6396.8867 12334.9078 5079.6107 259.5321 -113885.0727 1539.0590 3.4209 0.0000 35067.7425 -53203.9131 307.2417 -88271.6555 -53018.5697 309.2483 -11770.5971 510.6169 456151.0964 -21.2179 -19.7506 SMD 875300 -10.5368 -11.0305 1.67693 0 0 -351.003 PRESSURE: 875300 -11744.2 -258.924 -68.0321 -258.924 -11637.1 -57.0132 -54.461 -64.5741 -13007.4 GPRESSURE: 875300 546.253 -214.336 -147.409 -185.694 572.395 80.2255 127.7 130.494 -840.178 PRESSAVG: 875300 657.957 45.4141 -35.6353 45.4141 481.948 84.3797 -24.6497 68.082 -1220.25 GPRESSAVG: 875300 667.278 45.6137 -34.0474 32.7464 475.996 91.8967 -27.3201 66.6147 -1223.5 ENERGY: 875300 6339.8606 12302.8361 5081.1674 263.9630 -113632.3634 1304.1973 3.7821 0.0000 35057.0693 -53279.4876 307.1482 -88336.5569 -53085.3163 308.1454 -12129.5859 92.8231 457089.1688 -26.7814 -26.7422 SMD 875400 -10.3819 -11.3505 1.66788 0 0 -350.444 PRESSURE: 875400 -11352.7 -167.854 18.4956 -167.854 -11849.9 78.5876 26.922 63.6269 -13024.7 GPRESSURE: 875400 972.186 -121.644 74.959 98.4538 545.468 121.508 -88.0872 183.886 -753.575 PRESSAVG: 875400 726.192 -102.297 -94.0619 -102.297 441.84 124.957 -83.3797 110.772 -1279.67 GPRESSAVG: 875400 714.682 -90.9851 -93.8816 -97.5596 445.032 114.14 -87.7498 115.578 -1269.82 ENERGY: 875400 6378.2697 12255.6535 5055.9800 248.5685 -113719.8860 1403.7779 4.6172 0.0000 35141.7712 -53231.2479 307.8903 -88373.0191 -53041.4786 307.7454 -12075.7689 254.6927 456577.2535 -37.2110 -36.7018 SMD 875500 -10.5385 -11.355 1.58416 0 0 -344.697 PRESSURE: 875500 -11371.5 -13.2493 -198.492 -13.2493 -11418 88.7105 -195.863 72.6521 -12836.2 GPRESSURE: 875500 796.88 20.7599 -253.138 -79.1037 815.271 330.743 -161.366 152.782 -829.918 PRESSAVG: 875500 771.286 -80.8234 -16.0714 -80.8234 486.685 41.9555 -11.1577 28.0659 -1244.55 GPRESSAVG: 875500 774.684 -78.8723 -5.2806 -85.9898 487.301 46.8578 -15.6112 36.5173 -1251.02 ENERGY: 875500 6472.6843 12294.6907 5005.4950 241.7823 -113604.4440 1308.6470 2.9514 0.0000 35080.0230 -53198.1703 307.3493 -88278.1933 -53012.8668 308.5051 -11875.2399 260.7442 456285.1975 4.4727 3.6538 SMD 875600 -10.2118 -11.275 1.5484 0 0 -342.281 PRESSURE: 875600 -11862.1 -21.831 -29.4843 -21.831 -11840.8 241.019 -27.3761 223.605 -13646.8 GPRESSURE: 875600 359.171 -197.479 -53.5893 -402.814 299.632 231.799 53.2025 302.265 -1710.87 PRESSAVG: 875600 750.261 -48.0489 -4.77369 -48.0489 521.131 205.474 -5.61592 192.619 -1225.21 GPRESSAVG: 875600 753.873 -49.6185 -11.0935 -48.7582 517.895 204.808 -1.36769 172.167 -1234.21 ENERGY: 875600 6413.7640 12185.1025 5040.2575 257.7421 -113595.7411 1163.5968 3.1552 0.0000 35286.9507 -53245.1724 309.1623 -88532.1231 -53052.7967 308.0937 -12449.9030 -350.6884 456631.1779 15.3938 12.5202 SMD 875700 -10.1672 -11.1672 1.20421 0 0 -318.437 PRESSURE: 875700 -11628.8 127.444 -128.833 127.444 -11163.1 25.8565 -132.171 2.7119 -13140.3 GPRESSURE: 875700 846.325 72.0137 -181.862 -160.257 1138.32 -31.2801 -269.415 -27.8803 -990.794 PRESSAVG: 875700 579.336 58.8578 -10.4544 58.8578 614.859 36.5224 -12.9242 14.7584 -1251.32 GPRESSAVG: 875700 580.957 51.6724 -7.32072 58.2466 611.904 33.5427 -10.2308 16.2867 -1236.48 ENERGY: 875700 6372.5450 12309.3673 5051.0636 251.7592 -113798.0597 1444.2600 2.9743 0.0000 35115.1854 -53250.9050 307.6574 -88366.0903 -53062.7618 308.0285 -11977.3830 331.2853 455252.5849 -19.0402 -14.5396 SMD 875800 -10.2473 -11.1909 1.26375 0 0 -322.643 PRESSURE: 875800 -11758.3 97.5628 49.4007 97.5628 -11652.1 176.784 39.7881 163.483 -13781.7 GPRESSURE: 875800 601.845 309.545 -48.3373 263.933 587.57 123.06 -1.3094 97.6318 -1805.8 PRESSAVG: 875800 651.722 27.5982 68.3183 27.5982 660.344 116.435 58.5577 100.359 -1252.53 GPRESSAVG: 875800 636.466 25.5275 66.5739 29.4907 665.372 117.281 57.1017 105.373 -1251.53 ENERGY: 875800 6374.6148 12362.6869 5107.7649 269.9945 -113499.5676 1178.6067 3.9385 0.0000 34928.4949 -53273.4666 306.0217 -88201.9614 -53086.6514 308.3949 -12397.3645 -205.4613 456482.5012 19.8466 16.7685 SMD 875900 -10.3418 -11.2324 1.35336 0 0 -328.939 PRESSURE: 875900 -11667.5 55.6891 -142.859 55.6891 -12290.5 516.159 -152.145 519.543 -13999.9 GPRESSURE: 875900 468.333 -62.0992 -123.188 42.5674 252.999 444.632 -183.148 357.941 -1791.77 PRESSAVG: 875900 608.202 86.3808 43.8855 86.3808 604.066 45.3349 40.9253 41.8178 -1249.12 GPRESSAVG: 875900 617.62 86.7333 37.8043 82.3023 608.868 54.1759 45.4195 37.8204 -1254.44 ENERGY: 875900 6430.1769 12329.2483 5086.4275 248.2086 -113917.2150 1440.3069 3.3563 0.0000 35150.8535 -53228.6370 307.9699 -88379.4904 -53046.6231 308.7334 -12652.6228 -356.8130 455328.8276 -12.2851 -9.3164 SMD 876000 -10.1244 -11.1481 1.24074 0 0 -321.183 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 876000 -10895.6 125.382 0.992471 125.382 -11522.9 482.636 -2.22804 478.622 -13703.1 GPRESSURE: 876000 1197.36 82.7643 162.888 66.538 769.437 77.0143 96.2967 266.127 -1342.04 PRESSAVG: 876000 786.393 24.8132 131.261 24.8132 603.122 52.478 130.911 46.1144 -1393.45 GPRESSAVG: 876000 792.018 24.7552 132.992 20.6372 594.092 56.0854 132.966 47.1345 -1392.02 TIMING: 876000 CPU: 20356.1, 0.023052/step Wall: 20356.1, 0.023052/step, 32.8106 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 876000 6426.6149 12316.5377 5045.4778 256.7548 -113747.3652 1385.2450 2.7882 0.0000 35138.4255 -53175.5214 307.8610 -88313.9469 -52996.3113 308.8801 -12040.5159 208.2534 455961.5983 -1.3101 -1.9708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 876000 WRITING COORDINATES TO DCD FILE AT STEP 876000 WRITING COORDINATES TO RESTART FILE AT STEP 876000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 876000 FINISHED WRITING RESTART VELOCITIES SMD 876100 -10.3817 -11.0945 1.08245 0 0 -310.255 PRESSURE: 876100 -11854.7 321.23 -171.429 321.23 -11964.3 182.901 -170.34 177.153 -13415.7 GPRESSURE: 876100 331.402 254.128 -231.375 124.95 415.656 183.332 -69.7793 207.969 -1106.46 PRESSAVG: 876100 599.293 81.8269 66.3302 81.8269 569.482 87.3788 65.5163 80.7142 -1121.56 GPRESSAVG: 876100 594.227 84.6935 65.55 80.7763 565.806 80.0507 59.0833 81.0488 -1115.73 ENERGY: 876100 6397.6566 12264.5613 5060.4713 255.2006 -113693.4833 1174.8530 4.3948 0.0000 35418.6648 -53117.6808 310.3163 -88536.3456 -52927.2719 309.2134 -12411.5552 -119.7993 455946.0911 15.7372 14.7692 SMD 876200 -10.0215 -10.9424 1.02395 0 0 -306.26 PRESSURE: 876200 -11389.4 255.519 19.0535 255.519 -11522.7 -383.373 11.5986 -384.399 -13168 GPRESSURE: 876200 932.646 194.652 77.4823 166.343 751.396 -113.073 -10.9823 -106.074 -847.316 PRESSAVG: 876200 617.345 20.5828 70.4385 20.5828 651.937 56.3751 67.0246 51.7892 -1273.17 GPRESSAVG: 876200 610.008 14.6819 70.3605 16.8067 649.891 56.6948 77.9444 54.9396 -1269.88 ENERGY: 876200 6481.7865 12303.5648 5051.2283 264.8924 -113939.0309 1459.2114 4.9796 0.0000 35241.3896 -53131.9783 308.7631 -88373.3679 -52949.4895 309.7195 -12026.7111 278.9086 456027.3263 -1.2972 -3.3255 LDB: ============= START OF LOAD BALANCING ============== 20405.1 LDB: ============== END OF LOAD BALANCING =============== 20405.1 SMD 876300 -10.3745 -11.021 1.06272 0 0 -309.023 PRESSURE: 876300 -12040.3 -250.999 -285.853 -250.999 -12046.8 210.419 -292.55 211.458 -13688.9 GPRESSURE: 876300 200.5 -136.695 -240.537 -167.193 340.06 249.604 -257.082 280.187 -1363.11 PRESSAVG: 876300 747.891 -7.53259 47.0106 -7.53259 623.722 154.019 38.5751 151.575 -1306.01 GPRESSAVG: 876300 753.883 -5.0711 51.7238 -0.221006 623.257 155.69 37.8312 146.648 -1305.61 ENERGY: 876300 6537.1922 12273.3734 5005.9092 254.6240 -113604.0098 1152.0407 3.4926 0.0000 35289.2135 -53088.1642 309.1821 -88377.3776 -52905.1927 309.9035 -12592.0089 -274.1843 456700.2473 21.8690 23.8446 LDB: ============= START OF LOAD BALANCING ============== 20407.4 LDB: TIME 20407.4 LOAD: AVG 1.537 MAX 1.57191 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25236 LDB: TIME 20407.4 LOAD: AVG 1.537 MAX 1.57191 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25236 LDB: ============== END OF LOAD BALANCING =============== 20407.4 SMD 876400 -9.97543 -10.9629 1.30716 0 0 -326.076 PRESSURE: 876400 -12079.2 57.7745 104.531 57.7745 -11674.8 180.355 96.2858 175.348 -12624.1 GPRESSURE: 876400 141.231 -65.6043 116.173 -6.4543 470.866 41.6018 3.43426 95.6269 -748.495 PRESSAVG: 876400 654.371 -78.1405 57.7111 -78.1405 529.869 12.1255 52.3357 8.69481 -1137.43 GPRESSAVG: 876400 653.194 -79.953 56.666 -68.7371 535.315 14.3268 52.7323 10.8488 -1149.26 ENERGY: 876400 6393.0001 12383.5167 5039.1121 248.8624 -113372.1688 1188.9464 3.1609 0.0000 35011.0794 -53104.4907 306.7453 -88115.5701 -52923.1666 309.0419 -12126.0356 -45.4660 456958.0451 15.6038 13.0845 SMD 876500 -10.3664 -11.3941 1.24453 0 0 -321.794 PRESSURE: 876500 -11138.1 -102.949 -152.739 -102.949 -11877.4 -62.2155 -162.9 -69.7925 -12862.1 GPRESSURE: 876500 1025.95 -74.7047 264.153 -104.419 433.29 -313.158 -73.3048 -60.8107 -483.386 PRESSAVG: 876500 685.369 21.0651 81.1849 21.0651 427.882 23.7694 71.4197 15.5766 -1065.52 GPRESSAVG: 876500 688.708 31.7442 78.0628 12.1008 430.651 17.1749 66.8389 19.4354 -1061.98 ENERGY: 876500 6465.1693 12267.7428 4993.9584 233.9615 -113621.4489 1249.6191 3.4455 0.0000 35290.7046 -53116.8478 309.1952 -88407.5524 -52932.0283 308.6263 -11959.1986 325.2847 455053.9263 15.9092 19.1274 SMD 876600 -10.074 -11.2802 0.998793 0 0 -304.79 PRESSURE: 876600 -11472.9 -139.933 -493.073 -139.933 -11908.4 262.676 -493.332 249.235 -13275 GPRESSURE: 876600 755.96 -76.2505 -162.116 -180.136 493.871 154.04 -193.78 -100.279 -1111.36 PRESSAVG: 876600 668.982 35.641 -20.2864 35.641 596.797 78.1621 -26.3976 65.6753 -1285.7 GPRESSAVG: 876600 670.052 30.9494 -20.1837 38.2225 590.851 76.2009 -32.0254 57.6823 -1287.9 ENERGY: 876600 6410.9456 12220.6896 5018.2519 279.1107 -113556.8535 1312.2659 2.4237 0.0000 35212.0580 -53101.1081 308.5062 -88313.1661 -52912.5711 309.0545 -12218.7449 46.1554 455204.0112 -6.6412 -8.9994 SMD 876700 -10.065 -11.1848 1.25503 0 0 -322.663 PRESSURE: 876700 -11851.8 -592.963 -331.359 -592.963 -11825.8 367.041 -339.125 354.379 -12531.6 GPRESSURE: 876700 451.352 -374.754 14.8242 -259.739 427.141 312.604 -106.486 267.06 -834.737 PRESSAVG: 876700 677.382 -52.9982 -76.7755 -52.9982 573.432 43.0037 -80.6485 28.5987 -1216.25 GPRESSAVG: 876700 673.554 -49.9727 -79.1308 -54.4871 575.14 46.9884 -76.763 38.8157 -1216.01 ENERGY: 876700 6378.2474 12449.3586 5045.0085 295.5406 -113656.9893 1309.0218 2.5049 0.0000 35129.8557 -53047.4517 307.7859 -88177.3074 -52861.1570 308.7319 -12069.7384 14.5852 456585.7571 11.5212 10.8948 SMD 876800 -10.0325 -11.0321 0.848758 0 0 -294.505 PRESSURE: 876800 -11695.7 -270.108 -255.569 -270.108 -12097.4 -157.034 -269.266 -162.492 -13345.3 GPRESSURE: 876800 270.471 75.2813 -11.3991 -47.4301 279.974 -81.4404 -134.644 -6.44007 -1385.98 PRESSAVG: 876800 682.65 -59.9024 -4.26949 -59.9024 620.774 37.9882 -17.7682 30.6488 -1206.52 GPRESSAVG: 876800 676.538 -68.3894 7.18044 -50.609 626.175 44.8599 -21.8915 31.8056 -1204.11 ENERGY: 876800 6506.3087 12347.6952 5035.2145 247.1640 -113758.7407 1304.2881 1.6634 0.0000 35252.1366 -53064.2702 308.8573 -88316.4068 -52881.6552 309.6933 -12379.4611 -278.5110 456195.9815 32.3027 32.8677 SMD 876900 -10.3066 -10.8104 1.22719 0 0 -320.867 PRESSURE: 876900 -11698.3 -35.615 216.892 -35.615 -11815.4 39.7013 207.72 31.1482 -13683.3 GPRESSURE: 876900 252.522 -78.5683 256.399 -18.8075 350.539 114.536 48.2226 44.6826 -1528.58 PRESSAVG: 876900 598.519 37.7415 72.0267 37.7415 635.991 0.596146 58.9475 -10.3638 -1257.22 GPRESSAVG: 876900 605.813 34.6282 63.8885 31.3528 632.95 -1.25611 58.7232 -15.3822 -1254.53 ENERGY: 876900 6384.6708 12173.2702 5066.2186 231.8997 -113557.0846 1242.4426 1.6009 0.0000 35344.1618 -53112.8200 309.6636 -88456.9818 -52925.0098 310.0541 -12399.0063 -308.5077 456563.8424 -7.5698 -5.2554 SMD 877000 -10.1186 -10.9914 1.1365 0 0 -314.636 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 877000 -11404.1 4.01696 157.111 4.01696 -11728.5 -161.292 136.606 -160.575 -13037.8 GPRESSURE: 877000 806.265 -6.15043 233.913 -9.23131 660.839 10.4411 -46.2762 64.1898 -1058.53 PRESSAVG: 877000 644.936 -14.6309 99.8881 -14.6309 617.605 131.999 83.2901 131.395 -1281.02 GPRESSAVG: 877000 646.889 -10.6096 102.6 -15.238 618.146 124.562 82.9146 135.192 -1281.08 TIMING: 877000 CPU: 20379.3, 0.0231972/step Wall: 20379.3, 0.0231972/step, 33.0109 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 877000 6330.8231 12421.9835 5072.2139 239.5701 -113481.7025 1204.2934 2.5735 0.0000 35115.9863 -53094.2587 307.6644 -88210.2450 -52901.1164 308.8357 -12056.8106 136.1925 455355.6562 -6.1584 -5.3469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 877000 WRITING COORDINATES TO DCD FILE AT STEP 877000 WRITING COORDINATES TO RESTART FILE AT STEP 877000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 877000 FINISHED WRITING RESTART VELOCITIES SMD 877100 -10.5072 -11.4657 1.16404 0 0 -316.619 PRESSURE: 877100 -11525.9 70.4303 -43.2928 70.4303 -11605.7 288.356 -62.1898 286.127 -13037.5 GPRESSURE: 877100 812.755 98.455 135.194 5.00565 851.033 163.885 83.1061 360.955 -760.436 PRESSAVG: 877100 652.369 -13.2496 158.808 -13.2496 564.993 66.2806 141.345 64.1513 -1255.95 GPRESSAVG: 877100 647.289 -13.9832 155.169 -13.7545 568.473 70.6894 142.778 66.4342 -1255.76 ENERGY: 877100 6355.7230 12239.8493 5072.3151 232.2630 -113828.0793 1434.4286 2.5102 0.0000 35322.9992 -53167.9909 309.4782 -88490.9901 -52972.7736 309.1107 -12056.3983 301.1173 455097.1661 -12.8615 -13.3330 SMD 877200 -10.2366 -11.4365 1.2335 0 0 -321.514 PRESSURE: 877200 -11589.6 137.698 632.294 137.698 -11315.7 107.948 629.282 95.5848 -13262.1 GPRESSURE: 877200 704.909 107.409 209.552 -31.0556 896.558 -16.6682 471.732 -12.9157 -1065.21 PRESSAVG: 877200 668.022 11.9194 101.331 11.9194 557.814 136.786 88.318 129.02 -1265.74 GPRESSAVG: 877200 671.038 6.93924 98.3043 15.0731 552.468 130.328 78.7263 136.384 -1271.9 ENERGY: 877200 6455.2013 12166.8913 5033.9637 247.8415 -113589.2349 1254.5366 1.9758 0.0000 35260.1466 -53168.6780 308.9275 -88428.8246 -52984.7859 308.8596 -12055.8092 178.7519 455754.1007 -13.3021 -16.1325 SMD 877300 -10.4803 -11.5305 1.03582 0 0 -307.849 PRESSURE: 877300 -11215 -248.882 -83.9041 -248.882 -11666.3 51.8969 -88.154 51.0167 -13200.7 GPRESSURE: 877300 754.428 -20.2975 -236.35 -110.28 613.139 -177.346 -197.107 -150.199 -1253.08 PRESSAVG: 877300 604.521 -106.89 152.81 -106.89 686.037 150.763 148.479 145.067 -1199.04 GPRESSAVG: 877300 607.564 -99.1308 142.353 -111.577 681.799 158.32 159.048 129.762 -1196.29 ENERGY: 877300 6337.2304 12282.3513 4984.3360 251.5810 -113379.6007 1065.7243 1.7665 0.0000 35314.2851 -53142.3263 309.4018 -88456.6114 -52947.7215 309.2237 -12027.3407 38.1626 455212.8098 30.5050 31.0243 SMD 877400 -10.3452 -11.4948 0.846459 0 0 -294.762 PRESSURE: 877400 -11842 -140.757 145.179 -140.757 -11639.6 404.683 152.721 389.537 -13608.2 GPRESSURE: 877400 552.446 -39.6859 -26.8963 -245.457 535.522 357.636 137.159 343.103 -1408.23 PRESSAVG: 877400 714.639 -22.6607 38.6985 -22.6607 634.079 33.1209 47.7265 23.243 -1366.51 GPRESSAVG: 877400 715.144 -22.1009 49.0085 -27.3087 648.145 31.5893 57.973 35.6345 -1363.63 ENERGY: 877400 6494.4125 12118.8778 5010.8757 236.5872 -113514.0704 1211.3569 4.8556 0.0000 35220.3550 -53216.7496 308.5788 -88437.1046 -53031.2435 308.5704 -12363.2786 -106.7551 455593.7061 -5.9301 -0.1139 SMD 877500 -10.4134 -11.3701 0.950233 0 0 -302.041 PRESSURE: 877500 -11949.1 -72.8425 201.203 -72.8425 -11715.5 300.901 202.031 285.861 -13882.9 GPRESSURE: 877500 576.929 83.507 259.528 83.4151 540.107 163.038 157.919 174.645 -1407.28 PRESSAVG: 877500 636.02 -62.3067 -9.05809 -62.3067 735.714 27.1631 -1.85775 9.22265 -1325.89 GPRESSAVG: 877500 633.643 -55.3064 4.0385 -64.0881 725.651 29.5045 -4.25768 -1.30975 -1320.46 ENERGY: 877500 6436.6577 12318.6797 5062.4019 250.0687 -113586.3405 1311.7310 4.7217 0.0000 34883.1409 -53318.9388 305.6244 -88202.0798 -53138.9303 308.0898 -12515.8321 -96.7464 455764.4882 15.2824 12.9452 SMD 877600 -9.96815 -11.3944 1.26392 0 0 -323.906 PRESSURE: 877600 -11873.8 -252.111 -169.498 -252.111 -11573.1 167.422 -170.729 142.414 -13883.2 GPRESSURE: 877600 463.75 9.61613 -96.2466 -186.272 705.933 153.443 110.568 146.538 -1550.69 PRESSAVG: 877600 573.949 9.38282 32.3869 9.38282 681.228 71.5187 27.6871 55.4956 -1204.28 GPRESSAVG: 877600 567.008 -1.53639 24.3193 16.0149 679.25 69.534 27.4995 59.7647 -1206.34 ENERGY: 877600 6428.1867 12212.2825 5029.3605 233.3806 -113713.6182 1330.7996 4.3491 0.0000 35100.5113 -53374.7480 307.5288 -88475.2592 -53182.7201 308.0267 -12443.3502 -127.0011 455312.8448 16.9667 13.3073 SMD 877700 -10.6099 -11.4025 1.31583 0 0 -327.582 PRESSURE: 877700 -12223.2 -81.6111 12.65 -81.6111 -12207.1 203.953 4.42621 188.275 -14160.3 GPRESSURE: 877700 -207.755 159.224 217.09 -15.6043 161.302 190.131 264.582 266.259 -1965.39 PRESSAVG: 877700 513.848 76.8059 -16.1619 76.8059 650.418 97.6208 -25.4374 81.7799 -1165.31 GPRESSAVG: 877700 518.811 77.3821 -17.391 77.874 651.693 94.819 -29.5303 82.9132 -1172.19 ENERGY: 877700 6468.6698 12215.2443 5052.2019 247.1790 -113761.0508 1311.4682 4.0737 0.0000 34958.9117 -53503.3022 306.2882 -88462.2139 -53317.0668 307.5487 -12863.5460 -670.6158 455652.6575 -0.3471 -0.5606 SMD 877800 -10.1753 -11.3924 1.48882 0 0 -339.67 PRESSURE: 877800 -11281.2 -297.885 -422.972 -297.885 -11105.9 433.344 -440.334 420.428 -13359.6 GPRESSURE: 877800 1068.74 58.4796 -258.786 -218.806 871.313 150.622 -147.643 19.5321 -1150.23 PRESSAVG: 877800 729.023 17.9945 -8.85029 17.9945 597.896 101.522 -19.552 88.9529 -1303.54 GPRESSAVG: 877800 730.706 17.8274 -7.97805 24.2468 597.994 103.29 -10.1843 90.0505 -1301.64 ENERGY: 877800 6279.8049 12216.4241 4991.6985 229.1761 -113579.6059 1262.5754 5.1495 0.0000 35082.6138 -53512.1637 307.3720 -88594.7775 -53330.1967 307.0352 -11915.5494 263.2738 456046.1060 7.7928 9.0215 SMD 877900 -10.0718 -11.3094 1.41729 0 0 -334.77 PRESSURE: 877900 -11387.5 52.3323 -157.475 52.3323 -10795.5 186.178 -170.688 182.603 -13712.3 GPRESSURE: 877900 796.918 220.942 5.85931 309.681 897.066 -76.1213 100.17 -59.8839 -1351.53 PRESSAVG: 877900 580.648 -33.0621 68.5508 -33.0621 695.309 48.6319 52.4071 38.5892 -1353.76 GPRESSAVG: 877900 580.756 -37.9947 74.6292 -40.3425 691.837 52.729 41.0584 28.5718 -1350.5 ENERGY: 877900 6363.6636 12160.7396 4977.2158 237.3488 -113808.4648 1328.2501 3.5840 0.0000 35187.9034 -53549.7595 308.2945 -88737.6629 -53358.7300 307.2932 -11965.1173 114.1518 455702.5281 -25.9331 -25.9691 SMD 878000 -10.3234 -11.5532 0.898326 0 0 -298.782 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 878000 -11354.9 -46.6522 192.32 -46.6522 -11887.6 -229.296 177.262 -236.852 -13737.7 GPRESSURE: 878000 650.068 355.47 520.14 1.6021 234.979 -132.97 153.656 -58.2683 -1350.54 PRESSAVG: 878000 683.247 -35.5282 127.782 -35.5282 733.246 82.4655 112.6 77.2417 -1319.21 GPRESSAVG: 878000 684.214 -22.1898 123.289 -39.729 735.303 72.171 109.858 86.7863 -1319.56 TIMING: 878000 CPU: 20402.4, 0.0231784/step Wall: 20402.4, 0.0231784/step, 32.9777 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 878000 6429.1713 12204.7812 5038.9391 249.1983 -113665.9295 1147.7861 3.5787 0.0000 35010.8158 -53581.6589 306.7430 -88592.4747 -53394.2964 308.0472 -12326.7323 -155.1642 455254.5549 32.4274 33.3190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 878000 WRITING COORDINATES TO DCD FILE AT STEP 878000 WRITING COORDINATES TO RESTART FILE AT STEP 878000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 878000 FINISHED WRITING RESTART VELOCITIES SMD 878100 -10.1793 -11.6788 1.36246 0 0 -331.1 PRESSURE: 878100 -11503.7 -209.025 48.9852 -209.025 -11432.8 -212.974 45.5905 -236.176 -13476.6 GPRESSURE: 878100 959.838 -90.1874 101.977 -141.342 823.002 -2.75051 263.808 -66.9096 -1173.12 PRESSAVG: 878100 716.715 -65.279 -45.7025 -65.279 590.679 166.636 -57.2304 153.588 -1286.06 GPRESSAVG: 878100 710.102 -78.6628 -49.7336 -65.1889 600.807 171.568 -51.4915 158.284 -1278.78 ENERGY: 878100 6393.6619 12220.6683 5028.2375 261.0322 -113739.0225 1358.3802 2.8195 0.0000 34992.8017 -53481.4213 306.5852 -88474.2229 -53296.5797 307.7516 -12137.6832 203.2391 455066.2140 7.1107 10.7103 SMD 878200 -10.1376 -11.2978 1.18506 0 0 -318.843 PRESSURE: 878200 -12017 -38.3075 -227.902 -38.3075 -11705.9 90.2473 -231.236 73.6365 -13303.5 GPRESSURE: 878200 588.336 -13.9593 68.5461 -40.247 614.342 155.249 -125.36 219.465 -1262.97 PRESSAVG: 878200 613.564 -70.8346 -73.7824 -70.8346 661.106 95.6418 -79.0745 78.3633 -1318.79 GPRESSAVG: 878200 630.87 -57.3937 -68.0196 -68.2657 658.267 97.1216 -81.1703 79.1405 -1331.68 ENERGY: 878200 6356.2658 12191.0985 5042.3747 244.4737 -113662.5898 1278.5880 3.7352 0.0000 35033.8869 -53512.1670 306.9451 -88546.0539 -53325.7476 307.5501 -12342.1553 -20.0967 456428.1713 -14.7058 -14.1798 SMD 878300 -10.005 -10.9807 1.17264 0 0 -318.05 PRESSURE: 878300 -11875.5 -84.7529 -163.568 -84.7529 -11542.3 -61.6267 -158.571 -83.6373 -13891.4 GPRESSURE: 878300 738.762 -87.6107 68.462 -17.2343 991.404 128.084 -59.8168 51.3995 -1504.74 PRESSAVG: 878300 703.199 -118.724 -38.1966 -118.724 586.849 105.554 -33.6754 84.8901 -1280.68 GPRESSAVG: 878300 691.292 -131.225 -39.6465 -108.398 581.348 105.427 -35.0776 79.48 -1274.55 ENERGY: 878300 6379.6447 12116.5785 5077.3757 246.3352 -113684.9875 1127.0799 5.4871 0.0000 35191.2661 -53541.2202 308.3240 -88732.4864 -53353.8681 307.5933 -12436.4046 75.1420 455183.4605 3.1211 -0.6357 SMD 878400 -10.3464 -11.5717 1.22588 0 0 -321.819 PRESSURE: 878400 -11239.4 -147.374 -67.9706 -147.374 -11359 154.871 -60.6684 137.411 -13149.6 GPRESSURE: 878400 1029.51 -68.3788 14.54 -155.202 1061.28 243.76 -37.976 281.793 -1018.33 PRESSAVG: 878400 487.997 -23.6585 -136.802 -23.6585 692.353 91.9361 -128.502 72.1634 -1223.02 GPRESSAVG: 878400 488.462 -24.1168 -139.642 -29.0422 694.442 90.9125 -125.347 71.3355 -1229.16 ENERGY: 878400 6281.0706 12358.0492 5058.6804 244.9663 -113631.8481 1264.3132 3.7509 0.0000 34913.0291 -53507.9884 305.8862 -88421.0175 -53336.3409 307.9971 -11916.0175 357.4871 455243.3299 -14.2237 -15.4177 SMD 878500 -10.1494 -11.3485 1.35722 0 0 -331.013 PRESSURE: 878500 -11826.3 -245.001 -93.3231 -245.001 -11598.1 -79.6801 -83.8422 -89.7727 -12989.5 GPRESSURE: 878500 536.874 -134.56 -219.681 -285.435 754.199 16.516 29.406 -24.1553 -977.471 PRESSAVG: 878500 487.73 -54.395 -17.5014 -54.395 705.718 25.5763 -10.2025 8.9165 -1129.51 GPRESSAVG: 878500 487.568 -50.1854 -23.2547 -53.4057 698.708 25.1984 -22.4971 9.56974 -1130.34 ENERGY: 878500 6363.1603 12226.0145 5033.5382 254.3971 -113557.5814 1220.0893 1.8279 0.0000 34967.6465 -53490.9077 306.3648 -88458.5541 -53306.7366 307.3929 -12137.9595 104.5336 455178.4159 21.3136 18.6465 SMD 878600 -10.2368 -11.4572 1.35316 0 0 -330.801 PRESSURE: 878600 -11966.3 383.746 69.509 383.746 -11431 24.734 72.0026 22.4624 -13116.1 GPRESSURE: 878600 404.945 36.0004 -45.6487 221.533 472.612 -91.5891 162.467 -28.1475 -1024.35 PRESSAVG: 878600 441.222 -7.91984 -21.5617 -7.91984 698.639 22.4267 -14.2506 14.4216 -1153.77 GPRESSAVG: 878600 448.374 5.90675 -23.1897 -16.0702 702.595 22.735 -4.23901 4.68407 -1149.97 ENERGY: 878600 6319.7076 12296.7672 5093.6404 253.1819 -113584.5370 1167.9150 4.0490 0.0000 34962.5152 -53486.7607 306.3198 -88449.2759 -53297.2735 306.9503 -12171.1312 -48.9299 454369.6818 -4.6371 0.3347 SMD 878700 -10.3501 -11.5645 1.3204 0 0 -328.594 PRESSURE: 878700 -11870 184.27 287.285 184.27 -11361.7 124.729 302.098 114.313 -12789.1 GPRESSURE: 878700 471.628 -16.074 -80.047 -315.624 734.36 182.118 217.639 67.5749 -740.242 PRESSAVG: 878700 510.076 50.3255 14.8639 50.3255 659.083 90.622 23.1246 85.0756 -1129.22 GPRESSAVG: 878700 504.809 49.7181 13.2946 50.1276 653.406 88.5892 15.7947 94.6856 -1123.13 ENERGY: 878700 6307.8712 12199.5449 5020.4976 273.6473 -113499.6585 1217.8560 3.6021 0.0000 35050.8331 -53425.8062 307.0936 -88476.6394 -53236.5120 306.9833 -12006.9281 155.2488 454705.7609 13.3144 11.6943 SMD 878800 -10.5572 -11.5983 1.4718 0 0 -339.182 PRESSURE: 878800 -11482.8 55.4662 151.133 55.4662 -11420.5 -105.096 173.831 -115.551 -12898.4 GPRESSURE: 878800 925.223 -109.05 42.3183 -49.2941 703.091 7.51075 259.966 131.081 -784.611 PRESSAVG: 878800 560.546 -31.1467 103.16 -31.1467 665.98 46.8318 122.489 34.0033 -1249.48 GPRESSAVG: 878800 557.792 -34.0282 109.049 -22.4631 677.118 52.3516 132.888 29.0224 -1254.19 ENERGY: 878800 6290.2251 12308.0954 5068.2582 248.2048 -113695.4376 1367.4339 3.4896 0.0000 35052.9884 -53356.7421 307.1125 -88409.7305 -53171.6013 307.9323 -11933.8864 281.2345 454573.1531 -7.6503 -6.4254 SMD 878900 -10.1219 -11.3114 1.69757 0 0 -354.938 PRESSURE: 878900 -11773.8 -20.129 4.17503 -20.129 -11718.3 -94.652 15.5878 -109.59 -13875.2 GPRESSURE: 878900 471.454 92.8285 -204.689 108.126 396.764 -191.742 1.06264 -37.1514 -1660.6 PRESSAVG: 878900 447.881 -8.53868 105.685 -8.53868 762.003 -39.3028 121.086 -50.9153 -1200.56 GPRESSAVG: 878900 449.285 -2.95326 103.451 -7.02135 758.25 -42.4545 121.817 -51.514 -1198.17 ENERGY: 878900 6396.5259 12198.8512 5025.5149 263.8267 -113568.0927 1354.9138 3.0950 0.0000 35103.5825 -53221.7826 307.5558 -88325.3651 -53036.6681 307.9821 -12455.7622 -264.1275 455953.2617 3.1089 3.1229 SMD 879000 -10.3648 -11.1894 1.38764 0 0 -333.474 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 879000 -11749.6 67.1327 426.923 67.1327 -11894.7 74.7313 442.524 62.7394 -13592.6 GPRESSURE: 879000 458.39 161.689 142.132 141.892 508.12 -148.386 131.751 -69.9351 -1556.72 PRESSAVG: 879000 617.183 7.51353 153.557 7.51353 607.272 100.444 164.895 85.6691 -1199.4 GPRESSAVG: 879000 620.261 6.93575 152.279 2.96517 605.866 101.082 162.219 83.2854 -1203.25 TIMING: 879000 CPU: 20425.6, 0.0232157/step Wall: 20425.6, 0.0232157/step, 33.0243 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 879000 6423.3602 12308.7215 5122.0065 257.8344 -113577.0704 1277.9444 2.4859 0.0000 35084.4859 -53100.2317 307.3884 -88184.7176 -52915.2476 308.8690 -12412.2980 -196.7381 456276.4060 8.3519 7.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 879000 WRITING COORDINATES TO DCD FILE AT STEP 879000 WRITING COORDINATES TO RESTART FILE AT STEP 879000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 879000 FINISHED WRITING RESTART VELOCITIES SMD 879100 -10.344 -11.3547 1.53742 0 0 -343.95 PRESSURE: 879100 -12270.8 -354.744 216.033 -354.744 -11277.4 406.965 225.843 399.06 -13146.2 GPRESSURE: 879100 276.877 -142.916 224.723 -276.156 1028.13 136.92 66.9195 412.075 -1461.23 PRESSAVG: 879100 560.025 56.8738 121.594 56.8738 659.647 95.5321 131.366 85.7408 -1284.19 GPRESSAVG: 879100 557.397 55.7696 121.7 51.815 652.369 90.0168 125.011 90.6433 -1279.9 ENERGY: 879100 6483.2858 12240.3354 5012.8416 227.4941 -113608.8898 1332.0725 1.5603 0.0000 35250.0397 -53061.2604 308.8389 -88311.3001 -52876.7983 309.3351 -12231.4730 -52.0754 455036.9785 -21.5064 -23.3774 SMD 879200 -10.7142 -11.7871 1.38787 0 0 -333.629 PRESSURE: 879200 -11727.7 101.641 58.4848 101.641 -11537 37.1388 59.884 31.7015 -13519.2 GPRESSURE: 879200 586.664 123.254 123.62 127.267 565.52 -9.92311 -71.5574 129.795 -1527.34 PRESSAVG: 879200 502.131 -55.1209 139.66 -55.1209 668.735 -3.69154 147.59 -10.8012 -1166.52 GPRESSAVG: 879200 497.802 -60.6797 146.565 -61.6171 677.342 8.35476 141 -11.5745 -1170.54 ENERGY: 879200 6361.7091 12325.8371 5040.8629 230.7877 -113551.4113 1233.4862 1.2149 0.0000 35311.0735 -53046.4400 309.3737 -88357.5135 -52853.5755 309.7468 -12261.2917 -125.0507 456409.0304 1.4492 1.5351 SMD 879300 -10.6254 -11.7522 1.77855 0 0 -360.842 PRESSURE: 879300 -11762.9 30.5287 0.72147 30.5287 -12113.9 -37.2954 4.55762 -45.6928 -12775.6 GPRESSURE: 879300 642.435 93.8219 122.646 81.2784 210.685 -228.371 109.626 -111.33 -671.084 PRESSAVG: 879300 571.87 7.31263 157.999 7.31263 549.129 -53.1318 161.548 -62.7612 -1175.82 GPRESSAVG: 879300 579.279 6.19565 153.696 14.9773 549.963 -54.737 169.001 -61.2137 -1171.33 ENERGY: 879300 6368.4296 12214.4418 5091.1003 255.7524 -113478.8818 1170.4153 2.3062 0.0000 35344.2530 -53032.1832 309.6644 -88376.4361 -52841.7921 308.5185 -12217.4863 60.6788 455566.4902 -18.2753 -14.0286 SMD 879400 -10.3078 -11.5674 1.64785 0 0 -351.831 PRESSURE: 879400 -11750.3 63.0625 -116.976 63.0625 -11663.1 57.3698 -110.415 40.1118 -13424.8 GPRESSURE: 879400 620.874 97.8984 -111.264 93.1436 555.679 -71.3086 -160.003 61.0461 -1306.6 PRESSAVG: 879400 574.516 -3.36352 16.3889 -3.36352 436.388 61.828 23.5144 45.9217 -984.857 GPRESSAVG: 879400 570.151 -2.1604 22.6387 -0.470522 436.539 50.3835 26.8935 48.2448 -987.678 ENERGY: 879400 6382.6731 12312.9072 5066.4088 232.7473 -113536.4589 1251.4565 2.1178 0.0000 35213.3020 -53074.8460 308.5171 -88288.1480 -52887.9821 309.8344 -12279.4233 -43.3475 455823.2291 8.6822 6.3373 SMD 879500 -10.6405 -11.6862 1.06549 0 0 -311.439 PRESSURE: 879500 -12091.9 81.9037 42.4057 81.9037 -11745.1 212.796 50.9106 198.161 -13675.2 GPRESSURE: 879500 587.288 151.392 -219.229 100.913 416.351 287.919 -114.044 265.277 -1293.26 PRESSAVG: 879500 643.547 62.607 67.5478 62.607 581.511 124.951 76.5484 108.166 -1207.64 GPRESSAVG: 879500 641.874 58.5312 59.0664 61.9496 580.901 138.506 78.3075 97.5013 -1201.21 ENERGY: 879500 6338.2614 12374.7936 5063.3938 279.6042 -113749.3132 1338.9270 2.4653 0.0000 35331.0184 -53020.8494 309.5484 -88351.8679 -52828.7526 310.2534 -12504.0775 -96.5397 455600.9958 5.8067 7.1895 SMD 879600 -10.6534 -11.6392 1.36527 0 0 -332.337 PRESSURE: 879600 -12219.7 -75.4533 -406.809 -75.4533 -11760.2 105.838 -402.215 92.1314 -13037.9 GPRESSURE: 879600 289.566 14.6623 -275.044 24.8996 532.222 -24.4378 -186.94 134.203 -976.527 PRESSAVG: 879600 522.022 -10.1634 104.008 -10.1634 631.7 115.079 113.859 100.634 -1134.39 GPRESSAVG: 879600 524.998 -4.53736 103.627 -19.4171 636.329 106.366 113.19 117.542 -1143.76 ENERGY: 879600 6354.5646 12284.1274 5016.6696 240.9945 -113630.4116 1233.3599 2.8129 0.0000 35515.3649 -52982.5178 311.1635 -88497.8827 -52788.0912 310.4760 -12339.2652 -51.5799 456089.3960 6.4442 5.8552 SMD 879700 -10.4081 -11.3476 1.40855 0 0 -335.413 PRESSURE: 879700 -12233.3 -349.837 -164.408 -349.837 -12197.3 -105.582 -145.948 -119.358 -13264.5 GPRESSURE: 879700 6.62215 -184.261 -132.507 -69.2631 7.1071 -65.4561 -228.209 -85.9562 -1569.79 PRESSAVG: 879700 517.71 -54.6862 95.1995 -54.6862 544.547 112.125 103.488 99.752 -1063.62 GPRESSAVG: 879700 516.817 -50.3397 104.193 -43.9253 540.199 113.627 94.7508 100.191 -1068.17 ENERGY: 879700 6417.8903 12179.3216 5093.0545 240.4104 -113302.6107 1116.8231 3.9609 0.0000 35189.9171 -53061.2327 308.3122 -88251.1498 -52870.8799 309.3437 -12565.0442 -518.6883 456891.2616 -0.4533 -3.7174 SMD 879800 -10.4184 -11.7422 1.30358 0 0 -328.19 PRESSURE: 879800 -11090.1 -305.255 -15.0348 -305.255 -11355.7 116.648 3.97015 95.3859 -13266.9 GPRESSURE: 879800 1163.06 -111.969 2.00229 -304.352 724.436 81.9196 -201.836 115.902 -1062.58 PRESSAVG: 879800 574.842 -38.9039 81.0821 -38.9039 636.584 25.704 103.256 6.7525 -1135.47 GPRESSAVG: 879800 569.575 -52.0111 71.4467 -34.644 634.875 28.4736 103.04 -14.3651 -1139.66 ENERGY: 879800 6438.4294 12406.1398 5031.4441 253.8736 -113854.2787 1503.4041 2.9171 0.0000 35276.8947 -52941.1758 309.0742 -88218.0705 -52756.2145 309.8556 -11904.2393 274.9701 455098.9522 25.3182 21.5978 SMD 879900 -10.9484 -11.5982 1.20965 0 0 -321.733 PRESSURE: 879900 -12454.7 -171.377 316.723 -171.377 -11631.7 -127.688 327.168 -154.338 -13523.2 GPRESSURE: 879900 -64.8283 -173.419 205.827 -295.13 262.661 -5.87379 249.828 2.16588 -1455.78 PRESSAVG: 879900 592.371 -8.10491 54.613 -8.10491 620.163 6.03029 68.1732 -16.4066 -1189.68 GPRESSAVG: 879900 598.401 3.95037 51.8477 -22.216 615.568 12.8382 67.824 -7.38456 -1179.47 ENERGY: 879900 6493.7364 12277.4883 5013.5371 258.1434 -113749.5037 1379.0319 3.9547 0.0000 35216.1010 -53107.5110 308.5416 -88323.6121 -52922.6087 309.8380 -12536.5206 -419.3173 456065.2517 7.6176 11.5002 SMDTITLE: TS CURRENT_POSITION FORCE SMD 880000 -10.5487 -11.7372 1.0938 0 0 -313.754 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 880000 -11324 -91.6909 62.8966 -91.6909 -11113.3 38.6118 70.2157 19.4186 -13868 GPRESSURE: 880000 659.136 -161.814 -7.02703 -89.7527 957.85 22.5993 113.937 39.2485 -1749.14 PRESSAVG: 880000 598.072 -91.5284 97.6282 -91.5284 640.86 -58.3563 103.558 -79.3654 -1155.83 GPRESSAVG: 880000 602.646 -99.5237 115.139 -79.4649 638.589 -60.5256 112.301 -68.5445 -1159.83 TIMING: 880000 CPU: 20448.9, 0.0232047/step Wall: 20448.9, 0.0232047/step, 33.0022 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880000 6490.2621 12319.3440 5026.6153 241.5430 -113831.5771 1479.6869 2.5206 0.0000 35255.9274 -53015.6779 308.8905 -88271.6053 -52837.3026 310.1000 -12101.7476 -44.0503 455348.5496 27.6995 27.1344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 880000 WRITING COORDINATES TO DCD FILE AT STEP 880000 WRITING COORDINATES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART VELOCITIES SMD 880100 -10.1638 -11.5271 0.92977 0 0 -302.426 PRESSURE: 880100 -11472.9 -224.006 -55.9556 -224.006 -11305.3 -89.3708 -50.5917 -104.363 -13051.5 GPRESSURE: 880100 578.42 -132.374 -80.7996 -239.027 1039.19 88.1513 -118.652 -180.784 -943.879 PRESSAVG: 880100 716.789 -69.9404 221.971 -69.9404 625.068 9.3691 229.159 -9.70967 -1357.35 GPRESSAVG: 880100 714.333 -61.5753 220.657 -71.756 631.341 14.2932 222.171 -29.9344 -1352.34 ENERGY: 880100 6428.9688 12358.8941 5034.6983 231.2108 -113335.0790 1230.8149 1.7662 0.0000 35035.1020 -53013.6238 306.9558 -88048.7258 -52837.6513 310.2950 -11943.2426 224.5774 456121.1162 -5.1633 -2.2227 SMD 880200 -10.8219 -11.4773 0.981797 0 0 -306.11 PRESSURE: 880200 -11322.4 13.6827 277.948 13.6827 -11488.1 -227.012 285.911 -243.602 -13432.9 GPRESSURE: 880200 1001.55 59.6992 179.964 57.4517 763.738 -169.541 231.295 -122.093 -1163.62 PRESSAVG: 880200 605.739 -109.138 101.327 -109.138 535.802 5.37702 106.14 -9.57938 -1208.71 GPRESSAVG: 880200 607.24 -113.208 93.1797 -106.053 537.271 -5.43477 116.164 5.59848 -1214.56 ENERGY: 880200 6326.8544 12256.4388 5049.0485 244.5368 -113687.6058 1428.6744 2.4500 0.0000 35465.2165 -52914.3864 310.7242 -88379.6029 -52725.5806 309.4865 -12081.1390 200.5547 455616.0655 -22.3903 -23.3495 LDB: ============= START OF LOAD BALANCING ============== 20497.9 LDB: ============== END OF LOAD BALANCING =============== 20497.9 SMD 880300 -10.3689 -11.5441 1.29086 0 0 -327.653 PRESSURE: 880300 -11578.6 12.395 -16.5235 12.395 -11581.8 -13.3298 -15.9795 -37.3784 -13732.4 GPRESSURE: 880300 1124.91 22.5795 84.7948 -58.9997 842.867 41.5396 72.5642 78.0066 -1450.25 PRESSAVG: 880300 753.473 -74.7 21.4389 -74.7 621.67 -8.85873 26.048 -27.3203 -1403.22 GPRESSAVG: 880300 748.891 -81.5307 26.355 -76.0292 618.385 -3.93737 21.8818 -41.1989 -1401.23 ENERGY: 880300 6377.3859 12263.1681 5045.2570 246.0990 -113919.8674 1505.2382 2.9879 0.0000 35394.7840 -53084.9473 310.1071 -88479.7313 -52899.1785 310.2854 -12297.6055 172.5062 455764.9727 -9.3599 -11.3166 LDB: ============= START OF LOAD BALANCING ============== 20500.3 LDB: TIME 20500.3 LOAD: AVG 1.53673 MAX 1.59489 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25389 LDB: TIME 20500.3 LOAD: AVG 1.53673 MAX 1.59489 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25389 LDB: ============== END OF LOAD BALANCING =============== 20500.3 SMD 880400 -10.4438 -11.4222 1.30809 0 0 -328.92 PRESSURE: 880400 -11718 18.4397 -63.3102 18.4397 -11972.8 116.216 -54.4791 93.3055 -13478.4 GPRESSURE: 880400 643.605 103.815 26.1062 233.033 263.893 306.816 181.432 315.136 -1451.52 PRESSAVG: 880400 661.005 34.7148 236.176 34.7148 596.895 -50.019 241.524 -75.6194 -1241.15 GPRESSAVG: 880400 655.445 34.0087 237.471 34.1636 591.997 -51.3189 234.452 -59.6996 -1235.19 ENERGY: 880400 6378.6426 12329.5520 5027.8422 253.4447 -113646.1269 1293.1945 2.6840 0.0000 35250.1995 -53110.5676 308.8403 -88360.7671 -52924.9914 309.7389 -12389.7158 -181.3417 457086.4688 5.5827 4.0836 SMD 880500 -10.7396 -11.3994 1.60818 0 0 -349.839 PRESSURE: 880500 -11633.7 -223.253 1.95904 -223.253 -10983.7 -8.68647 17.0487 -31.7299 -13270.9 GPRESSURE: 880500 629.745 -83.6734 8.79767 -125.164 1017.02 40.62 167.119 213.164 -1057.76 PRESSAVG: 880500 681.844 -5.91098 65.5131 -5.91098 607.28 35.6338 76.2848 10.6305 -1281.31 GPRESSAVG: 880500 689.109 9.01721 63.0591 -4.38602 606.247 35.3144 82.0769 7.16472 -1283.32 ENERGY: 880500 6343.2876 12286.5001 5099.8536 247.6704 -113735.3135 1486.8215 3.3107 0.0000 35126.8660 -53141.0037 307.7598 -88267.8697 -52963.9282 308.8941 -11962.7793 196.3328 456059.4012 2.6040 4.0138 SMD 880600 -10.0592 -11.6128 1.2889 0 0 -327.726 PRESSURE: 880600 -11669.5 -121.914 -81.4692 -121.914 -11678.9 -6.85277 -50.0435 -34.3908 -13534.6 GPRESSURE: 880600 707.844 -105.957 -17.7099 -151.973 611.162 -39.3101 60.0805 -14.8422 -1333.65 PRESSAVG: 880600 647.304 -104.039 38.5451 -104.039 586.969 68.5587 60.1076 48.6584 -1188.5 GPRESSAVG: 880600 645.972 -115.107 33.1976 -108.245 603.577 57.8492 64.0295 48.3148 -1196.9 ENERGY: 880600 6367.9482 12355.5418 5090.2383 239.7888 -113807.5818 1404.0658 3.7586 0.0000 35228.9369 -53117.3033 308.6540 -88346.2402 -52931.9488 309.0374 -12294.3445 -4.8826 457192.9132 15.2587 17.5506 SMD 880700 -10.7631 -11.182 1.30859 0 0 -329.163 PRESSURE: 880700 -11882 104.381 138.543 104.381 -11656.9 256.54 148.437 238.662 -13414.1 GPRESSURE: 880700 533.109 170.42 177.643 -91.393 450.409 181.35 282.159 187.233 -1296.3 PRESSAVG: 880700 722.015 35.7765 36.0253 35.7765 592.17 114.586 54.1271 96.6335 -1322.79 GPRESSAVG: 880700 717.85 33.4409 47.7653 36.4687 588.587 130.498 50.9489 96.3821 -1314.87 ENERGY: 880700 6355.9915 12203.2988 5090.2395 266.9894 -113640.2179 1356.5315 4.0242 0.0000 35181.0248 -53182.1183 308.2343 -88363.1431 -52997.7988 308.8859 -12317.6664 -104.2622 456120.1368 -2.8671 -2.8108 SMD 880800 -10.9495 -11.1366 1.07607 0 0 -313.077 PRESSURE: 880800 -12247.5 44.6538 -136.86 44.6538 -11855 64.5796 -141.741 56.0086 -12898.3 GPRESSURE: 880800 200.127 57.6509 57.6286 36.0019 325.243 147.956 8.40894 -87.0714 -1146.46 PRESSAVG: 880800 632.781 53.9872 21.4316 53.9872 479.096 112.898 21.6882 98.3071 -1110.67 GPRESSAVG: 880800 643.493 52.1622 5.32815 51.8795 471.516 105.164 23.0938 95.5768 -1111.14 ENERGY: 880800 6426.0943 12230.9490 5043.9276 266.5347 -113496.7928 1127.9220 2.6603 0.0000 35245.4056 -53153.2993 308.7983 -88398.7049 -52967.5757 308.8740 -12333.5910 -207.0288 456422.1503 0.4020 1.2883 SMD 880900 -10.9358 -10.7211 1.52327 0 0 -344.218 PRESSURE: 880900 -11381.1 -35.8128 -276.96 -35.8128 -12098.2 -57.3963 -276.16 -78.5272 -13017 GPRESSURE: 880900 903.618 61.1502 -282.243 -45.7403 685.443 -116.805 -96.017 -61.7134 -951.792 PRESSAVG: 880900 663.287 -0.899001 180.182 -0.899001 489.381 45.984 176.723 34.5415 -1144.7 GPRESSAVG: 880900 658.093 0.448789 188.805 5.97159 493.494 42.3637 173.952 33.845 -1140.88 ENERGY: 880900 6388.7686 12311.6803 5042.9957 229.2867 -113788.2219 1351.8552 2.8374 0.0000 35239.2964 -53221.5016 308.7448 -88460.7980 -53040.7113 309.4544 -12165.4222 212.4229 455758.2340 2.6544 3.5688 SMD 881000 -10.9304 -10.9982 1.60967 0 0 -350.29 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 881000 -11642.6 -77.5895 -165.572 -77.5895 -11698.1 437.383 -157.588 421.663 -14184 GPRESSURE: 881000 576.387 106.96 -11.4499 89.3231 498.4 292.319 -105.444 222.272 -1813.74 PRESSAVG: 881000 690.832 -63.7993 -9.45182 -63.7993 555.643 71.7644 -2.38045 53.5912 -1218.42 GPRESSAVG: 881000 686.097 -52.0594 1.64091 -79.7028 553.183 84.0665 -2.55579 54.1323 -1223.57 TIMING: 881000 CPU: 20472.1, 0.023289/step Wall: 20472.1, 0.023289/step, 33.1156 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 881000 6454.5784 12339.4536 5061.7635 252.6905 -113679.5782 1353.8497 2.5310 0.0000 35033.2492 -53181.4624 306.9395 -88214.7116 -53001.0329 308.6706 -12508.2237 -246.3187 456977.5263 9.3521 5.2360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 881000 WRITING COORDINATES TO DCD FILE AT STEP 881000 WRITING COORDINATES TO RESTART FILE AT STEP 881000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 881000 FINISHED WRITING RESTART VELOCITIES SMD 881100 -10.6119 -11.2028 1.5384 0 0 -345.408 PRESSURE: 881100 -11939.5 -309.913 -121.925 -309.913 -11560.5 342.133 -113.439 336.797 -13531.9 GPRESSURE: 881100 370.089 -90.4148 -77.5352 -225.165 598.826 139.62 -226.45 102.969 -1256.59 PRESSAVG: 881100 632.07 26.1129 -56.2378 26.1129 582.403 175.135 -50.3263 162.909 -1180.22 GPRESSAVG: 881100 636.451 24.0133 -59.9866 26.1264 577.698 161.835 -51.2711 168.083 -1175.9 ENERGY: 881100 6378.5336 12263.9853 5023.1135 268.1972 -113635.1237 1345.0863 1.5084 0.0000 35180.9806 -53173.7188 308.2339 -88354.6994 -52984.6112 309.1803 -12343.9897 -95.8925 456936.9760 11.4160 12.7503 SMD 881200 -10.1401 -11.5965 1.87303 0 0 -368.727 PRESSURE: 881200 -11517 -90.8667 8.40566 -90.8667 -11859.7 259.569 16.0477 249.131 -13011 GPRESSURE: 881200 922.266 -81.3047 -68.0225 -133.317 757.9 322.767 -9.67495 180.476 -674.645 PRESSAVG: 881200 630.45 -31.7796 86.8179 -31.7796 605.703 15.8578 92.5774 12.107 -1212.45 GPRESSAVG: 881200 629.082 -44.7383 72.8479 -20.6669 611.449 22.0074 98.4345 11.5141 -1220.12 ENERGY: 881200 6408.7455 12334.1834 5065.8819 248.5461 -113787.2211 1364.0813 1.0153 0.0000 35202.6605 -53162.1070 308.4238 -88364.7675 -52986.7676 309.7778 -12129.2453 335.1740 456151.8067 7.9021 6.8047 SMD 881300 -10.6201 -11.3078 1.9612 0 0 -374.923 PRESSURE: 881300 -11409.8 97.5028 91.5695 97.5028 -12319.8 29.1882 96.2355 24.3266 -12915.9 GPRESSURE: 881300 710.826 186.325 -0.469488 -28.6976 376.033 11.4831 65.4539 154.279 -1009.65 PRESSAVG: 881300 575.399 15.7891 104.13 15.7891 511.33 38.759 107.527 32.9539 -1093.45 GPRESSAVG: 881300 570.279 28.0019 114.281 24.0183 510.494 39.8088 112.809 37.3249 -1098.17 ENERGY: 881300 6370.2808 12241.8109 5006.5936 255.8240 -113708.1084 1329.4282 1.5838 0.0000 35299.7560 -53202.8311 309.2745 -88502.5871 -53012.0919 309.1715 -12215.1423 25.7375 456166.7365 -2.2406 -5.8003 SMD 881400 -10.1991 -11.6683 1.79251 0 0 -363.272 PRESSURE: 881400 -12316.8 155.36 149.348 155.36 -11800.2 74.1795 165.572 59.0541 -13185.2 GPRESSURE: 881400 -266.689 185.88 -31.6169 103.769 291.626 84.1611 -44.5573 58.1203 -1356.6 PRESSAVG: 881400 619.847 63.7205 76.9329 63.7205 451.616 32.5579 82.7859 26.0094 -1041.11 GPRESSAVG: 881400 617.467 48.6113 76.208 54.4672 445.174 36.9558 81.8706 17.0793 -1036.11 ENERGY: 881400 6390.0592 12167.4665 5035.4372 245.2900 -113214.3530 1062.4069 1.2102 0.0000 35077.6342 -53234.8488 307.3284 -88312.4830 -53039.6032 309.4019 -12434.0642 -443.8865 457727.3387 10.1185 8.8452 SMD 881500 -10.9841 -11.4047 1.67379 0 0 -355.093 PRESSURE: 881500 -11970.9 157.284 9.34509 157.284 -11562.2 -53.2904 0.269249 -51.9264 -12851.2 GPRESSURE: 881500 255.179 193.814 81.8125 78.1642 501.125 6.55242 -154.291 89.0747 -1097.45 PRESSAVG: 881500 435.702 58.4086 112.43 58.4086 534.53 79.2319 111.385 74.5273 -942.639 GPRESSAVG: 881500 450.23 69.0235 112.209 56.9474 530.985 78.4968 99.8119 64.7645 -935.333 ENERGY: 881500 6400.2190 12393.3361 5012.9982 220.0804 -113567.6065 1251.3485 1.0976 0.0000 35216.2944 -53072.2324 308.5433 -88288.5267 -52889.5827 308.6193 -12128.0897 -113.7143 457166.5036 9.1974 15.2939 SMD 881600 -10.2914 -11.5864 1.43762 0 0 -338.753 PRESSURE: 881600 -11522.1 19.4411 -45.7785 19.4411 -11648.8 348.376 -49.4414 337.742 -12531.1 GPRESSURE: 881600 418.446 207.706 271.756 -131.96 495.744 384.03 142.842 202.928 -822.84 PRESSAVG: 881600 593.89 100.319 52.5752 100.319 496.991 110.721 42.2355 106.984 -1089.2 GPRESSAVG: 881600 583.755 102.655 61.7756 113.922 503.777 115.085 48.3389 117.03 -1097.93 ENERGY: 881600 6386.1497 12354.5411 5078.3322 237.4010 -113602.2111 1405.3020 1.3551 0.0000 35046.6308 -53092.4992 307.0568 -88139.1300 -52907.2392 309.4904 -11900.6268 30.4499 457447.9414 0.5586 -3.4674 SMD 881700 -10.7679 -11.1089 1.42349 0 0 -337.841 PRESSURE: 881700 -11503.8 407.145 -414.165 407.145 -10864.7 378.387 -409.076 367.801 -12850.7 GPRESSURE: 881700 789.357 149.101 -21.4054 298.271 1412.65 287.821 -164.302 191.301 -653.705 PRESSAVG: 881700 546.619 45.6535 -14.7548 45.6535 632.98 44.2075 -14.6444 36.2016 -1239.51 GPRESSAVG: 881700 548.616 48.0493 -15.3841 34.5598 639.004 37.402 -19.2481 36.8471 -1240 ENERGY: 881700 6330.9480 12245.0413 5047.8703 238.2420 -113828.1450 1503.6572 2.6725 0.0000 35300.4284 -53159.2853 309.2804 -88459.7137 -52976.9235 308.6214 -11739.7504 516.1025 457909.7585 -19.9688 -17.4605 SMD 881800 -10.8053 -11.3461 1.10005 0 0 -315.438 PRESSURE: 881800 -11617.9 -265.792 58.4188 -265.792 -11540.1 -198.557 53.1152 -205.308 -13210.5 GPRESSURE: 881800 855.759 -176.075 254.134 -47.4466 683.244 -72.8882 8.11209 -117.566 -1015.17 PRESSAVG: 881800 616.806 111.454 12.6829 111.454 525.883 36.5092 12.8479 29.2072 -1051.72 GPRESSAVG: 881800 616.438 105.578 9.86976 114.457 528.592 32.9844 17.5455 30.2232 -1050.45 ENERGY: 881800 6331.0324 12295.7790 5057.2643 241.5966 -113871.4078 1516.3067 2.4342 0.0000 35230.9350 -53196.0597 308.6715 -88426.9946 -53013.7621 309.5710 -12122.8291 174.6105 456147.2039 30.3233 31.5256 SMD 881900 -10.5097 -11.6991 1.40855 0 0 -336.942 PRESSURE: 881900 -12367.4 67.3845 46.1059 67.3845 -12542.5 97.6843 49.8949 88.0588 -13690.2 GPRESSURE: 881900 -31.1214 154.339 61.8759 -30.8785 -118.048 245.314 -137.463 80.0321 -1606.91 PRESSAVG: 881900 672.822 61.9137 37.9075 61.9137 473.593 111.511 37.9561 104.298 -1147.59 GPRESSAVG: 881900 671.857 72.0299 27.119 54.5831 463.691 107.231 41.3763 101.823 -1138.8 ENERGY: 881900 6383.2994 12328.6915 5064.6857 253.3271 -113428.0319 1060.6832 2.5262 0.0000 35186.7854 -53148.0333 308.2847 -88334.8188 -52956.7095 309.1294 -12866.7056 -585.3608 456873.9353 -0.3923 -1.0846 SMD 882000 -10.5588 -11.4528 1.52232 0 0 -344.916 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 882000 -11349.5 98.6516 3.03378 98.6516 -11646 117.255 5.5938 109.673 -12544.7 GPRESSURE: 882000 748.117 223.149 -34.4236 246.275 690.085 166.572 12.3337 131.519 -741.696 PRESSAVG: 882000 627.647 51.1056 -6.85653 51.1056 545.577 -30.9733 -1.82374 -38.6635 -1177.04 GPRESSAVG: 882000 622.297 36.5323 -4.655 58.9971 555.245 -19.9379 1.2811 -38.541 -1177.73 TIMING: 882000 CPU: 20495.5, 0.0233412/step Wall: 20495.5, 0.0233412/step, 33.1834 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 882000 6439.7608 12209.4505 5025.0055 214.8316 -113535.7427 1317.7480 3.8356 0.0000 35179.2743 -53145.8364 308.2189 -88325.1107 -52965.7132 308.4309 -11846.7277 232.1687 456325.2729 -1.2727 -0.0620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 882000 WRITING COORDINATES TO DCD FILE AT STEP 882000 WRITING COORDINATES TO RESTART FILE AT STEP 882000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 882000 FINISHED WRITING RESTART VELOCITIES SMD 882100 -10.5775 -11.679 1.97439 0 0 -376.395 PRESSURE: 882100 -11990.1 169.857 -303.972 169.857 -12117 301.003 -304.027 295.183 -13340.6 GPRESSURE: 882100 221.441 268.961 88.3026 90.7353 91.2442 318.565 -155.678 477.885 -1457.33 PRESSAVG: 882100 414.669 78.7753 -10.8472 78.7753 521.601 90.6424 -8.10732 80.2369 -1034.75 GPRESSAVG: 882100 421.711 84.7467 -4.38879 70.6103 516.82 86.9098 -15.0704 88.6057 -1036.65 ENERGY: 882100 6381.3634 12329.4524 5040.8963 259.2134 -113111.0846 978.8887 2.7895 0.0000 35014.2134 -53104.2675 306.7728 -88118.4808 -52919.1274 308.5053 -12482.5678 -381.5474 457368.7561 -32.8262 -32.7081 SMD 882200 -10.6469 -11.7101 1.71419 0 0 -358.386 PRESSURE: 882200 -12260.6 107.179 -382.567 107.179 -12080.6 212.549 -385.263 219.719 -13020.5 GPRESSURE: 882200 320.225 153.449 -169.988 114.79 352.396 122.244 131.889 237.907 -974.268 PRESSAVG: 882200 588.552 31.8689 61.03 31.8689 589.13 22.037 59.6131 24.8518 -1128.47 GPRESSAVG: 882200 588.617 32.3984 58.7446 30.4315 584.62 31.4342 57.4781 12.5433 -1127.41 ENERGY: 882200 6331.0887 12296.4295 5053.0034 234.8372 -113562.9990 1315.8797 1.5727 0.0000 35168.2326 -53161.9552 308.1222 -88330.1879 -52974.0453 309.1379 -12453.8928 -100.5488 456321.0107 16.4057 15.2754 SMD 882300 -10.4504 -11.5274 1.57984 0 0 -349.121 PRESSURE: 882300 -12446.6 -90.2089 -187.099 -90.2089 -12100.2 100.379 -185.637 101.105 -13505.9 GPRESSURE: 882300 195.443 -101.106 88.7243 86.4244 479.534 -128.887 -154.161 -158.028 -1284.13 PRESSAVG: 882300 487.559 94.0841 -12.2092 94.0841 564.995 100.291 -13.1801 104.569 -1081.56 GPRESSAVG: 882300 489.427 93.3374 -10.6346 96.7282 563.584 92.0558 -11.9455 106.878 -1079.15 ENERGY: 882300 6371.3949 12154.6069 5056.7843 255.0140 -113544.1816 1247.3844 2.0252 0.0000 35212.7722 -53244.1997 308.5124 -88456.9718 -53058.5250 308.9516 -12684.2284 -203.0508 456601.2387 -9.6685 -8.7113 SMD 882400 -10.507 -11.5125 1.56575 0 0 -348.212 PRESSURE: 882400 -12063.7 211.356 -77.2835 211.356 -11224 -132.008 -79.7008 -132.219 -12335.7 GPRESSURE: 882400 649.026 31.1409 69.7206 169.635 1092.19 44.1187 -43.9 75.9345 -457.252 PRESSAVG: 882400 568.342 51.8276 19.5453 51.8276 564.486 66.7567 20.7896 66.0932 -1086.74 GPRESSAVG: 882400 564.245 46.5779 20.0744 59.8545 559.085 56.5563 16.1026 77.5716 -1087.79 ENERGY: 882400 6318.6472 12167.1572 5059.9306 234.6681 -113509.0202 1258.8522 2.0477 0.0000 35157.4668 -53310.2504 308.0279 -88467.7172 -53122.5910 307.8700 -11874.4607 427.9891 455809.9293 15.3641 11.8463 SMD 882500 -10.877 -11.7195 1.57645 0 0 -349.024 PRESSURE: 882500 -11713.9 567.032 -52.9338 567.032 -12338.1 -36.748 -54.1594 -36.2746 -13653.5 GPRESSURE: 882500 425.799 461.444 -134.965 202.504 -162.403 99.0056 -170.631 131.426 -1668.83 PRESSAVG: 882500 660.645 -0.42411 54.7816 -0.42411 457.659 157.946 52.377 159.398 -1107.41 GPRESSAVG: 882500 650.511 -5.43544 54.5115 -1.77851 469.776 171.464 52.2198 150.211 -1114.49 ENERGY: 882500 6430.1347 12020.8752 5058.2615 243.6048 -113052.2724 818.5330 1.8542 0.0000 35217.4224 -53261.5866 308.5532 -88479.0090 -53072.0633 308.0825 -12568.5044 -468.4764 456973.1419 3.6321 1.9310 SMD 882600 -10.4398 -11.5727 1.78982 0 0 -363.919 PRESSURE: 882600 -11484.2 350.026 -112.079 350.026 -11322.2 52.063 -116.837 54.5008 -12948 GPRESSURE: 882600 821.792 282.569 -157.805 120.113 808.125 70.7799 -199.223 150.723 -1030.58 PRESSAVG: 882600 467.131 4.39127 -98.5868 4.39127 592.036 174.155 -103.531 174.985 -1028.58 GPRESSAVG: 882600 476.748 9.73547 -112.176 13.1883 593.012 177.445 -94.441 180.701 -1024.7 ENERGY: 882600 6410.5066 12177.1318 5066.8760 255.0708 -113571.0564 1194.5765 3.3342 0.0000 35280.4596 -53183.1008 309.1054 -88463.5604 -52998.2961 308.2024 -11918.1270 199.7791 455785.7744 10.1941 15.0185 SMD 882700 -10.392 -11.6616 1.80058 0 0 -364.736 PRESSURE: 882700 -11459 133.824 356.265 133.824 -11597.3 8.22346 347.955 6.24204 -12562.1 GPRESSURE: 882700 619.482 253.079 105.104 4.03325 542.5 34.0752 335.92 -56.5722 -818.965 PRESSAVG: 882700 505.155 189.723 115.88 189.723 544.616 54.5687 114.689 46.6428 -1133.09 GPRESSAVG: 882700 510.664 203.475 133.445 179.708 540.945 49.5098 107.498 44.2881 -1131.23 ENERGY: 882700 6381.7327 12219.4091 5052.4287 229.7251 -113448.5870 1181.7572 3.0046 0.0000 35224.5394 -53155.9902 308.6155 -88380.5296 -52968.5434 308.8385 -11872.7864 114.3391 455966.2824 -27.7740 -26.5389 SMD 882800 -10.5169 -11.7844 1.58208 0 0 -349.624 PRESSURE: 882800 -11817.1 42.1273 342.239 42.1273 -12206.3 511.83 333.919 502.884 -13072.3 GPRESSURE: 882800 471.184 -1.73596 337.897 107.504 236.638 377.564 419.732 130.398 -1101.98 PRESSAVG: 882800 514.491 94.1862 72.0763 94.1862 589.608 105.616 61.4457 103.321 -1085.87 GPRESSAVG: 882800 511.203 94.8524 70.5588 84.2784 599.046 85.1532 63.3721 109.401 -1087.04 ENERGY: 882800 6413.0412 12244.6916 5042.5762 245.3938 -113442.6169 1353.8856 2.5665 0.0000 34950.5976 -53189.8643 306.2154 -88140.4619 -53006.8483 308.3889 -12365.2054 -131.3846 456461.5841 6.0751 7.7374 SMD 882900 -10.3136 -11.4984 1.84551 0 0 -367.996 PRESSURE: 882900 -11824.2 278.715 361.272 278.715 -11493.4 522.79 357.715 511.282 -13318.9 GPRESSURE: 882900 662.463 279.018 239.789 328.389 658.332 256.677 309.658 211.364 -1202.52 PRESSAVG: 882900 559.92 53.7761 -17.6437 53.7761 538.145 137.542 -23.6325 125.249 -1096.37 GPRESSAVG: 882900 559.609 51.4759 -32.6075 58.2286 532.291 149.094 -10.873 113.147 -1103.61 ENERGY: 882900 6335.5266 12222.2154 5011.6764 260.9540 -113310.2160 1075.6586 2.6765 0.0000 35261.0669 -53140.4418 308.9355 -88401.5087 -52955.2508 308.4635 -12212.1793 39.4253 456182.9561 0.5651 -3.9052 SMD 883000 -10.7667 -11.8491 1.81029 0 0 -365.619 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 883000 -11997.2 149.433 132.932 149.433 -12037.8 224.703 123.739 210.515 -13133 GPRESSURE: 883000 520.432 208.587 -83.4742 47.5087 441.44 51.9503 -178.678 38.4608 -1168.97 PRESSAVG: 883000 649.071 131.188 -4.10573 131.188 541.992 190.168 -12.2125 177.774 -1159.63 GPRESSAVG: 883000 645.89 135.36 9.93943 128.919 537.273 206.875 -31.6291 177.346 -1158.41 TIMING: 883000 CPU: 20518.6, 0.0231512/step Wall: 20518.6, 0.0231512/step, 32.9068 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 883000 6291.8546 12178.7911 4964.8899 252.1752 -113574.6537 1200.7657 3.8431 0.0000 35461.4568 -53220.8773 310.6912 -88682.3341 -53028.5317 308.2426 -12389.3225 -69.0338 455367.2392 10.4767 8.2517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 883000 WRITING COORDINATES TO DCD FILE AT STEP 883000 WRITING COORDINATES TO RESTART FILE AT STEP 883000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 883000 FINISHED WRITING RESTART VELOCITIES SMD 883100 -10.349 -11.5344 1.58464 0 0 -350.01 PRESSURE: 883100 -11416.7 17.2045 -408.042 17.2045 -11603.3 470.076 -410.998 466.228 -13138.2 GPRESSURE: 883100 719.16 15.8807 -149.986 -8.09525 549.51 7.30223 -211.912 243.697 -954.271 PRESSAVG: 883100 756.156 89.0182 -44.8316 89.0182 515.238 117.253 -51.6126 107.869 -1162.87 GPRESSAVG: 883100 755.988 75.0338 -48.112 91.7434 507.538 111.606 -42.2632 116.371 -1150.17 ENERGY: 883100 6383.7015 12290.1455 4999.4350 240.2840 -113445.2675 1162.2385 3.5624 0.0000 35055.1979 -53310.7027 307.1318 -88365.9006 -53124.9565 308.9921 -12052.6999 104.7995 455401.7192 36.1757 37.7859 SMD 883200 -10.4091 -11.7287 1.25905 0 0 -327.458 PRESSURE: 883200 -10441.8 120.338 94.6187 120.338 -11499.6 36.0131 99.3036 27.8335 -12696.7 GPRESSURE: 883200 1430.03 119.684 130.019 20.3803 817.254 86.1812 220.605 141.402 -618.341 PRESSAVG: 883200 648.172 14.6177 25.6662 14.6177 430.021 166.119 29.9709 155.043 -1144.15 GPRESSAVG: 883200 644.886 18.8119 19.621 13.8313 445.81 161.778 27.6833 151.578 -1150.3 ENERGY: 883200 6329.8817 12211.0246 5010.0625 258.1403 -113500.3234 1253.4480 3.0478 0.0000 35138.8246 -53295.8940 307.8645 -88434.7186 -53115.2191 307.8519 -11546.0667 542.9793 454460.6237 -21.9844 -19.8690 SMD 883300 -10.625 -11.0495 1.04481 0 0 -312.642 PRESSURE: 883300 -11725.1 -30.5977 -81.3828 -30.5977 -11790.9 -369.008 -85.1257 -387.553 -13739.6 GPRESSURE: 883300 451.918 -23.4229 -97.3925 12.1106 409.5 -234.932 64.6217 29.6686 -1573.39 PRESSAVG: 883300 693.255 88.7195 57.8196 88.7195 481.723 100.813 56.7113 89.8258 -1226.01 GPRESSAVG: 883300 693.567 95.1411 64.2719 95.3204 476.406 104.229 57.6476 90.9076 -1226.29 ENERGY: 883300 6357.7081 12231.9318 5033.1662 261.6527 -113275.2827 1052.6522 2.9703 0.0000 35059.5015 -53275.6998 307.1695 -88335.2014 -53093.0729 308.3761 -12418.5302 -237.3234 455314.4374 -17.0107 -18.7723 SMD 883400 -10.7858 -11.0353 1.47649 0 0 -342.704 PRESSURE: 883400 -11480.2 200.719 162.545 200.719 -11645.5 -237.416 164.569 -248.151 -12921 GPRESSURE: 883400 900.615 187.723 101.651 203.301 820.418 125.948 201.973 24.6323 -891.472 PRESSAVG: 883400 728.274 45.2984 76.5622 45.2984 537.269 -7.93269 76.0365 -25.2168 -1266.76 GPRESSAVG: 883400 737.916 41.017 81.3499 33.3262 542.567 0.335339 74.2397 -28.4794 -1263.98 ENERGY: 883400 6348.9973 12271.6275 5022.5733 246.7752 -113700.8994 1256.9551 3.5857 0.0000 35252.2861 -53298.0992 308.8586 -88550.3853 -53108.9551 308.7191 -12015.5539 276.5202 453741.1631 -0.4054 5.5024 SMD 883500 -10.2747 -11.8766 1.32317 0 0 -332.121 PRESSURE: 883500 -11668 143.158 -12.1461 143.158 -12134.5 131.017 -0.435209 111.911 -13589.4 GPRESSURE: 883500 527.479 47.6069 77.2059 121.273 223.142 231.096 -7.00767 -32.5186 -1655.75 PRESSAVG: 883500 760.774 58.0224 103.841 58.0224 523.512 72.541 105.227 61.9802 -1248.4 GPRESSAVG: 883500 759.419 52.2733 93.2307 62.8237 514.578 57.2885 107.708 71.1761 -1251.94 ENERGY: 883500 6278.2904 12395.7620 5032.8743 253.3102 -113303.2992 966.1055 4.5697 0.0000 35130.8024 -53241.5847 307.7942 -88372.3871 -53055.5021 308.7906 -12463.9432 -301.7095 454308.8525 11.9626 7.3536 SMD 883600 -10.8554 -11.639 1.42337 0 0 -339.153 PRESSURE: 883600 -11526.6 228.065 -362.018 228.065 -11692.6 -16.9187 -367.605 -34.7343 -13873.5 GPRESSURE: 883600 743.87 58.819 -93.7422 71.5924 548.07 53.4414 -188.915 -21.4606 -1720.81 PRESSAVG: 883600 813.802 40.8493 124.951 40.8493 461.419 74.3017 124.382 60.6871 -1266.29 GPRESSAVG: 883600 808.849 38.6487 127.702 43.2998 468.15 73.6942 130.278 57.4554 -1272.18 ENERGY: 883600 6383.2791 12234.7783 5011.3074 229.1621 -113392.0761 1025.6604 4.6851 0.0000 35242.9180 -53260.2857 308.7765 -88503.2037 -53066.8706 308.4736 -12364.2477 -142.9576 455069.6670 2.9776 1.6066 SMD 883700 -10.3921 -11.8411 1.43719 0 0 -340.182 PRESSURE: 883700 -11290.2 197.833 73.4763 197.833 -11398.1 392.738 85.0521 373.14 -14226.5 GPRESSURE: 883700 602.318 23.8715 56.4756 15.361 478.55 174.797 -76.3354 188.067 -1699.17 PRESSAVG: 883700 835.222 -26.8514 -2.2131 -26.8514 574.031 71.9899 -1.97704 55.5096 -1459.58 GPRESSAVG: 883700 839.038 -23.7979 -6.66229 -28.7955 563.594 83.6943 -2.6777 45.8484 -1449 ENERGY: 883700 6399.6043 12369.0178 5047.2146 254.2139 -113770.2648 1248.7252 4.0914 0.0000 35164.5874 -53282.8103 308.0902 -88447.3978 -53092.0840 308.6875 -12304.9415 -206.1019 455792.9953 -16.7765 -15.4576 SMD 883800 -10.4101 -11.6291 1.20264 0 0 -323.956 PRESSURE: 883800 -11250.5 -127.49 -42.4075 -127.49 -11262.2 94.998 -37.4067 81.8846 -13444.5 GPRESSURE: 883800 804.983 -133.147 84.9566 -64.1284 713.101 111.415 -142.844 204.034 -967.162 PRESSAVG: 883800 783.973 -102.474 62.5936 -102.474 516.695 31.3378 71.3848 14.3542 -1352.88 GPRESSAVG: 883800 780.919 -93.0738 54.9052 -102.339 523.284 23.7927 73.2138 40.3707 -1354 ENERGY: 883800 6418.6929 12107.5668 4977.0043 243.8940 -113525.3962 1254.5651 3.2806 0.0000 35113.3219 -53407.0706 307.6411 -88520.3925 -53219.6984 308.4323 -11985.7505 183.6407 454964.4803 -17.4048 -16.6005 SMD 883900 -9.93543 -11.3854 1.2928 0 0 -330.289 PRESSURE: 883900 -11695.5 -311.731 -37.5343 -311.731 -11952 -148.157 -30.0884 -161.543 -13528.1 GPRESSURE: 883900 400.944 -319.695 -140.958 -330.741 294.382 -95.72 -77.1494 -145.397 -1195.97 PRESSAVG: 883900 695.984 -58.0833 34.9933 -58.0833 551.772 3.09368 39.5999 -8.7907 -1270.38 GPRESSAVG: 883900 698.392 -62.0101 36.7004 -49.9522 560.013 10.558 38.8895 -24.5609 -1269.71 ENERGY: 883900 6338.2641 12274.5152 4946.9424 234.6847 -113625.1460 1285.5714 3.0918 0.0000 35135.2716 -53406.8048 307.8334 -88542.0764 -53209.6340 307.8505 -12391.8556 -166.8828 454928.8098 -7.5424 -3.7676 SMD 884000 -10.4893 -11.8227 1.06184 0 0 -314.312 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 884000 -12210.2 -216.447 149.714 -216.447 -12046.2 -162.517 143.828 -169.793 -13604.6 GPRESSURE: 884000 144.924 -117.632 10.5329 6.92541 160.575 -150.964 -40.2864 37.6709 -1359.14 PRESSAVG: 884000 759.099 -5.49417 170.864 -5.49417 412.726 -15.5511 171.307 -23.0495 -1225.98 GPRESSAVG: 884000 761.493 -7.34243 178.317 -11.4037 408.215 -25.1533 161.667 -23.3175 -1231.82 TIMING: 884000 CPU: 20541.9, 0.0232866/step Wall: 20541.9, 0.0232866/step, 33.0928 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 884000 6390.7974 12132.5554 5012.8630 239.5627 -113532.3179 1177.3925 3.0561 0.0000 35152.4061 -53423.6848 307.9835 -88576.0909 -53230.3531 307.1263 -12620.3145 -351.2127 453966.8681 -18.0518 -20.7048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 884000 WRITING COORDINATES TO DCD FILE AT STEP 884000 WRITING COORDINATES TO RESTART FILE AT STEP 884000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 884000 FINISHED WRITING RESTART VELOCITIES SMD 884100 -10.7419 -11.3541 1.23594 0 0 -326.478 PRESSURE: 884100 -11904.6 145.995 381.635 145.995 -12159.7 -464.133 386.792 -474.804 -13604.2 GPRESSURE: 884100 552.433 237.666 302.194 150.448 442.495 -281.238 49.0554 -286.738 -1445.25 PRESSAVG: 884100 657.724 56.9142 110.913 56.9142 614.894 -58.9206 109.217 -69.9637 -1250 GPRESSAVG: 884100 663.265 55.5821 118.853 51.3123 613.108 -46.6278 100.588 -64.6909 -1258.01 ENERGY: 884100 6478.7679 12239.7293 5029.1709 239.9053 -113690.8027 1260.5925 4.1769 0.0000 35055.4932 -53382.9667 307.1344 -88438.4599 -53195.4179 308.2864 -12556.1634 -150.1064 454642.9245 7.5406 6.1215 SMD 884200 -10.6312 -11.6245 1.25446 0 0 -327.834 PRESSURE: 884200 -11659.5 -52.5806 348.288 -52.5806 -11996.8 -211.322 361.692 -215.804 -13674.9 GPRESSURE: 884200 474.366 137.677 205.442 35.2095 159.211 -114.525 214.395 -175.078 -1509.42 PRESSAVG: 884200 631.895 20.2226 67.4155 20.2226 614.826 -23.8117 74.628 -29.8505 -1334.18 GPRESSAVG: 884200 622.813 14.0746 60.51 34.0126 619.78 -34.2918 84.4891 -43.3906 -1327.49 ENERGY: 884200 6390.3275 12223.6545 5035.9634 268.6134 -113630.7761 1318.1344 3.4528 0.0000 35050.6552 -53339.9749 307.0920 -88390.6301 -53154.8428 308.0794 -12443.7576 -291.9462 455882.6594 -29.1526 -28.2998 LDB: ============= START OF LOAD BALANCING ============== 20590.9 LDB: ============== END OF LOAD BALANCING =============== 20590.9 SMD 884300 -10.1778 -11.4286 1.5252 0 0 -346.714 PRESSURE: 884300 -11498 216.584 193.557 216.584 -11156.7 -335.442 200.357 -342.619 -13369.1 GPRESSURE: 884300 657.199 237.391 -37.7122 55.4572 748.001 -334.653 -109.857 -441.277 -1207.28 PRESSAVG: 884300 706.239 57.46 59.9195 57.46 633.989 -52.4746 68.9499 -60.202 -1312.91 GPRESSAVG: 884300 708.933 57.8881 59.7683 47.6334 628.622 -51.5115 78.8902 -55.3733 -1310.06 ENERGY: 884300 6304.6476 12123.2801 5051.9780 271.3965 -113550.6161 1246.2667 2.7119 0.0000 35233.4999 -53316.8354 308.6940 -88550.3354 -53127.8193 308.2478 -12007.9044 65.9734 456177.2198 9.1074 9.1646 LDB: ============= START OF LOAD BALANCING ============== 20593.2 LDB: TIME 20593.2 LOAD: AVG 1.53556 MAX 1.58489 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25146 LDB: TIME 20593.2 LOAD: AVG 1.53556 MAX 1.58489 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25146 LDB: ============== END OF LOAD BALANCING =============== 20593.2 SMD 884400 -10.345 -11.6589 1.59412 0 0 -351.572 PRESSURE: 884400 -12371.4 133.569 335.336 133.569 -11882.1 -85.754 344.645 -94.4532 -13113 GPRESSURE: 884400 80.9175 -108.15 253.194 -78.2087 534.357 -115.854 86.504 -44.7451 -1026.11 PRESSAVG: 884400 634.883 85.4712 50.3382 85.4712 448.547 -79.1217 58.0684 -88.7502 -1126.85 GPRESSAVG: 884400 635.923 84.5232 47.7729 88.7038 449.842 -75.8284 47.6219 -88.3716 -1129.13 ENERGY: 884400 6293.6348 12255.6368 4971.5576 239.9804 -113581.3620 1235.2521 2.0176 0.0000 35212.6300 -53370.6528 308.5112 -88583.2828 -53177.7858 307.9305 -12455.4948 -136.9467 455352.8931 -14.4747 -14.4535 SMD 884500 -10.4323 -11.7127 1.71327 0 0 -359.92 PRESSURE: 884500 -11717.9 377.641 34.0957 377.641 -11781.9 248.009 46.506 250.993 -13277.2 GPRESSURE: 884500 793.196 188.065 -174.136 261.155 659.362 148.815 203.046 -18.4297 -1160.96 PRESSAVG: 884500 618.768 45.5995 2.18493 45.5995 534.593 -2.90655 8.08985 -0.322152 -1163.32 GPRESSAVG: 884500 617.922 46.6388 7.32595 38.4648 529.697 -9.00776 13.0566 1.65582 -1158.06 ENERGY: 884500 6446.7235 12218.4278 5029.8344 234.8455 -113228.0882 1106.8097 1.2577 0.0000 34946.2684 -53243.9212 306.1775 -88190.1896 -53068.9787 307.7421 -12258.9868 97.1994 456028.2698 -3.3213 -3.4817 SMD 884600 -10.4232 -11.6721 1.48364 0 0 -344.035 PRESSURE: 884600 -11782.8 435.322 -295.45 435.322 -12001 111.685 -286.978 109.479 -13052.1 GPRESSURE: 884600 466.33 235.483 -251.54 334.979 427.602 183.434 -331.889 32.5715 -924.09 PRESSAVG: 884600 571.086 57.5297 -46.8442 57.5297 539.68 7.38086 -32.1328 7.75228 -1068.26 GPRESSAVG: 884600 567.241 58.6764 -49.5213 55.284 540.936 18.2235 -40.9592 1.1986 -1084.56 ENERGY: 884600 6366.8341 12043.6527 5019.3453 259.7698 -113366.8729 1147.4006 1.0472 0.0000 35169.0566 -53359.7666 308.1294 -88528.8232 -53176.9699 308.0628 -12278.6141 -10.0526 455026.7197 14.1703 7.8730 SMD 884700 -10.2774 -11.5731 1.46883 0 0 -343.075 PRESSURE: 884700 -11518.8 573.383 -250.772 573.383 -12343.9 186.391 -235.736 174.502 -13866.8 GPRESSURE: 884700 580.671 325.117 -159.74 317.457 -10.0285 11.8993 -126.01 -98.0525 -1429.88 PRESSAVG: 884700 687.097 75.4101 -82.3208 75.4101 473.893 61.3372 -71.6891 53.6673 -1290.36 GPRESSAVG: 884700 686.678 80.5634 -74.3738 90.988 477.166 45.7581 -74.1822 58.4793 -1280.22 ENERGY: 884700 6360.0517 12291.1742 5024.3110 239.0804 -113187.1410 992.4922 2.5634 0.0000 34953.2891 -53324.1791 306.2390 -88277.4682 -53134.5368 307.6168 -12576.5190 -286.4124 454932.3870 -43.1227 -38.7935 SMD 884800 -10.5088 -11.7352 1.04619 0 0 -313.78 PRESSURE: 884800 -11645.3 353.656 -19.3197 353.656 -11747.1 261.719 -2.99289 257.794 -13368.4 GPRESSURE: 884800 579.714 301.448 -59.6141 112.538 204.725 84.3367 54.0924 149.112 -1089.72 PRESSAVG: 884800 487.823 52.4244 -72.521 52.4244 396.782 77.7277 -59.3845 69.0078 -925.328 GPRESSAVG: 884800 489.548 58.3524 -81.8036 49.1176 398.018 81.9581 -41.2694 69.6347 -927.088 ENERGY: 884800 6447.9906 12095.3523 5038.9815 262.2800 -113261.4328 1089.5102 2.8061 0.0000 34879.4498 -53445.0623 305.5920 -88324.5121 -53258.3843 306.3302 -12253.6265 -101.7596 455506.9893 -13.5743 -13.1740 SMD 884900 -10.4525 -11.6773 1.61953 0 0 -353.685 PRESSURE: 884900 -11742.9 31.003 -273.922 31.003 -11036.8 134.357 -259.925 127.399 -13724.3 GPRESSURE: 884900 462.293 153.928 -192.415 6.10769 529.366 -110.201 -183.515 -34.2598 -1624.78 PRESSAVG: 884900 663.932 106.571 -16.5392 106.571 517.698 66.1517 0.762234 59.4746 -1116.24 GPRESSAVG: 884900 666.611 106.911 -19.4978 102.677 507.715 75.0787 -9.04664 55.3999 -1119.87 ENERGY: 884900 6340.9598 12171.3595 5003.8689 246.9423 -113208.5770 975.7298 2.0842 0.0000 35069.7952 -53397.8373 307.2597 -88467.6325 -53214.3114 306.9157 -12168.0233 -211.0417 456752.2849 21.7957 18.1521 SMD 885000 -10.6964 -11.7646 1.34954 0 0 -334.996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 885000 -11392.9 220.257 -137.322 220.257 -11396.8 131.587 -139.514 123.238 -13534.7 GPRESSURE: 885000 684.528 199.795 -49.0852 324.914 376.946 -111.452 47.6847 33.1335 -1462.81 PRESSAVG: 885000 640.701 181.058 0.757836 181.058 463.738 75.3188 8.15605 67.197 -1134.19 GPRESSAVG: 885000 642.596 173.177 0.594142 180.933 473.015 67.8286 -1.72223 68.365 -1133.61 TIMING: 885000 CPU: 20565.1, 0.0231367/step Wall: 20565.1, 0.0231367/step, 32.8734 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 885000 6358.6920 12129.2101 4957.3516 269.6449 -113435.5058 1085.7301 1.3624 0.0000 35154.3298 -53479.1850 308.0004 -88633.5148 -53295.3719 306.9069 -12108.1539 -133.7790 455440.4595 -9.9156 -6.0007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 885000 WRITING COORDINATES TO DCD FILE AT STEP 885000 WRITING COORDINATES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART VELOCITIES SMD 885100 -10.4164 -11.748 1.39914 0 0 -338.511 PRESSURE: 885100 -11601.4 -309.104 78.6 -309.104 -11689.1 384.532 75.2005 371.238 -12938.6 GPRESSURE: 885100 632.843 -171.852 196.491 -205.777 478.369 31.4533 110.576 35.6449 -824.068 PRESSAVG: 885100 554.498 53.7986 12.2035 53.7986 441.992 97.7039 10.1188 86.8341 -1132.01 GPRESSAVG: 885100 555.588 61.5075 25.2471 53.8347 452.292 97.8343 15.1261 84.7215 -1128.73 ENERGY: 885100 6331.0345 12109.6654 4955.2167 215.2457 -113410.3676 1138.3258 1.7354 0.0000 35148.0972 -53511.0469 307.9458 -88659.1441 -53323.8259 307.3281 -12076.3457 95.7150 454901.2018 -45.1729 -40.2822 SMD 885200 -10.5356 -11.7667 1.09603 0 0 -317.521 PRESSURE: 885200 -12640.4 -72.6073 -150.794 -72.6073 -12325.9 -94.9879 -148.955 -96.4486 -13754.8 GPRESSURE: 885200 -95.2439 40.6606 -17.0909 -49.5344 -2.15821 78.4088 -145.651 -100.199 -1611.22 PRESSAVG: 885200 619.558 59.3558 -2.68286 59.3558 537.022 164.02 -3.80087 154.419 -1197.62 GPRESSAVG: 885200 623.28 53.8824 -9.55474 67.2925 522.275 160.592 1.7147 166.081 -1198.15 ENERGY: 885200 6467.4697 12088.2104 5048.1537 235.1662 -113240.4367 1077.5362 1.5622 0.0000 34800.6754 -53521.6629 304.9019 -88322.3383 -53338.0147 307.1102 -12907.0516 -569.5407 455752.3841 -13.6799 -17.5322 SMD 885300 -10.4431 -11.6376 1.32768 0 0 -333.685 PRESSURE: 885300 -12325.9 -76.874 -312.126 -76.874 -12263.8 -42.6161 -310.675 -36.5786 -13810.2 GPRESSURE: 885300 220.038 -45.0384 -133.114 -10.8047 105.892 123.825 -99.7794 -252.425 -1789.91 PRESSAVG: 885300 664.281 176.873 -9.91509 176.873 497.18 91.2023 -7.10154 94.8221 -1108.98 GPRESSAVG: 885300 658.572 178.65 -11.6548 175.393 497.039 101.351 -5.71511 77.4893 -1115.91 ENERGY: 885300 6436.4604 12151.8244 5009.0580 241.0478 -113607.4132 1083.8369 1.3710 0.0000 35279.6339 -53404.1808 309.0982 -88683.8147 -53210.7092 308.0650 -12799.9676 -487.9919 455596.5981 17.4945 13.2335 SMD 885400 -10.2286 -11.6738 1.39729 0 0 -338.591 PRESSURE: 885400 -11573 207.179 -6.14977 207.179 -11040.7 -387.233 -0.751748 -398.1 -13123.6 GPRESSURE: 885400 814.888 177.795 50.3192 96.537 1012.18 -179.75 -60.1087 -317.715 -954.29 PRESSAVG: 885400 746.25 100.405 18.6167 100.405 455.46 -8.40004 19.972 -11.3051 -1152.33 GPRESSAVG: 885400 746.239 93.6445 24.2156 90.9631 454.995 -5.42788 13.6764 -13.3297 -1148.62 ENERGY: 885400 6369.1450 12219.9513 5022.4222 230.1865 -113171.1031 972.1907 1.9012 0.0000 34979.5435 -53375.7627 306.4690 -88355.3062 -53190.8276 308.0019 -11912.4019 290.9256 455216.5681 16.4596 17.5366 SMD 885500 -10.539 -11.1784 1.28699 0 0 -330.997 PRESSURE: 885500 -11705.2 213.104 106.338 213.104 -11997.9 -15.281 92.7447 -33.4241 -12715.8 GPRESSURE: 885500 897.48 188.715 79.8372 59.283 350.419 183.234 36.6293 40.6675 -754.963 PRESSAVG: 885500 594.068 11.0753 -15.5306 11.0753 462.142 -4.74318 -22.1032 -13.8896 -1017.64 GPRESSAVG: 885500 599.066 20.4681 -20.4766 12.3324 464.273 -14.8141 -17.0597 -1.42969 -1014.64 ENERGY: 885500 6413.4499 12042.5078 4969.3307 230.6051 -113503.4505 1247.9775 3.6364 0.0000 35233.7051 -53362.2380 308.6958 -88595.9431 -53171.3408 307.8592 -12139.6536 164.3120 454809.8152 12.8573 16.2316 SMD 885600 -10.4326 -11.5829 1.43775 0 0 -341.542 PRESSURE: 885600 -11088.4 -114.137 -37.2926 -114.137 -11785.4 489.711 -50.4188 482.624 -12760.8 GPRESSURE: 885600 747.545 206.002 3.42332 26.022 146.37 310.492 83.7629 171.857 -1144.74 PRESSAVG: 885600 671.617 89.5024 0.182074 89.5024 445.723 45.9208 -10.9273 32.5626 -1102.99 GPRESSAVG: 885600 670.724 83.4728 2.25102 89.1003 443.525 49.3969 -14.9169 23.0224 -1100.27 ENERGY: 885600 6351.6554 12259.4089 5034.3415 251.0346 -113300.9678 1097.2866 3.3999 0.0000 34970.8832 -53332.9576 306.3931 -88303.8408 -53145.9127 307.7735 -11878.1883 -83.6075 456140.0229 4.7825 4.6590 SMD 885700 -10.4601 -11.6874 1.53668 0 0 -348.484 PRESSURE: 885700 -11440.6 -105.659 -187.595 -105.659 -11686.9 138.72 -186.361 133.755 -13125.3 GPRESSURE: 885700 692.582 -35.1793 -346.48 34.7051 444.797 178.016 -189.1 18.6043 -1298.2 PRESSAVG: 885700 669.088 76.7223 -26.8011 76.7223 397.114 58.3997 -29.9462 49.6983 -1091.45 GPRESSAVG: 885700 672.843 74.4583 -34.9629 75.6954 397.637 49.6145 -24.5351 61.402 -1095.8 ENERGY: 885700 6391.1343 12115.2282 5006.6171 234.0646 -113097.6297 1030.1222 3.0476 0.0000 34937.5711 -53379.8447 306.1013 -88317.4158 -53192.3327 307.3621 -12084.2652 -53.6085 456238.3922 -8.4162 -8.4415 SMD 885800 -10.3305 -11.698 1.58893 0 0 -352.184 PRESSURE: 885800 -11189.1 -19.9284 166.596 -19.9284 -11585.3 157.092 168.041 150.827 -12931.4 GPRESSURE: 885800 1110.46 -86.5829 120.599 -59.8916 803.981 108.738 180.042 202.642 -917.041 PRESSAVG: 885800 665.019 29.9482 -15.36 29.9482 333.442 -12.5366 -14.223 -15.5232 -1028.1 GPRESSAVG: 885800 657.836 32.8897 5.85608 24.8662 347.548 -1.66044 -16.6856 -21.8568 -1026.66 ENERGY: 885800 6381.7945 12160.5453 5025.6903 235.6160 -113656.3078 1304.0453 3.7248 0.0000 35170.8498 -53374.0417 308.1451 -88544.8915 -53191.9379 307.6463 -11901.9444 332.4659 455264.2421 -9.8792 -7.0904 SMD 885900 -10.4434 -11.7042 1.22522 0 0 -326.983 PRESSURE: 885900 -11644.4 452.313 -41.5529 452.313 -12189.4 164.855 -45.8686 164.529 -13384.9 GPRESSURE: 885900 803.887 193.001 -13.669 285.69 156.578 -117.135 162.009 -49.2774 -1199.06 PRESSAVG: 885900 728.42 -2.37781 94.8325 -2.37781 420.266 126.023 90.5956 124.899 -1117.41 GPRESSAVG: 885900 731.605 -4.26424 82.13 8.08573 411.856 120.709 103.717 122.043 -1122.38 ENERGY: 885900 6487.2237 12104.4699 5023.6013 246.9658 -113506.7750 1249.1268 2.5830 0.0000 35090.7079 -53302.0966 307.4430 -88392.8044 -53115.9751 308.0412 -12406.2388 -79.5305 455900.0471 10.4246 7.0282 SMD 886000 -10.3442 -11.6355 1.09472 0 0 -317.986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 886000 -11943.6 282.285 -353.215 282.285 -11775.6 -30.6982 -355.011 -29.5886 -14219.6 GPRESSURE: 886000 195.832 171.538 -310.082 101.9 323.997 20.6545 -169.631 -71.8104 -1878.57 PRESSAVG: 886000 757.323 14.2048 -51.7128 14.2048 532.777 107.047 -58.3342 110.612 -1199.83 GPRESSAVG: 886000 753.523 17.7295 -51.5666 14.4144 524.068 108.324 -74.8481 117.884 -1197.17 TIMING: 886000 CPU: 20588.6, 0.0235821/step Wall: 20588.6, 0.0235821/step, 33.4998 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 886000 6438.3771 12321.7730 5056.5707 239.6006 -113371.1925 1034.8875 2.2788 0.0000 35089.4947 -53188.2100 307.4323 -88277.7048 -53000.8816 308.5813 -12646.2560 -452.9145 456617.3642 30.0893 26.8054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 886000 WRITING COORDINATES TO DCD FILE AT STEP 886000 WRITING COORDINATES TO RESTART FILE AT STEP 886000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 886000 FINISHED WRITING RESTART VELOCITIES SMD 886100 -10.2977 -11.542 1.10157 0 0 -318.531 PRESSURE: 886100 -10546.8 -248.454 -303.875 -248.454 -11534.8 109.086 -311.972 114.489 -12647.3 GPRESSURE: 886100 1374.9 -87.0135 -63.7098 -194.312 741.994 28.6174 -61.8597 22.2068 -585.616 PRESSAVG: 886100 682.235 33.645 -17.9827 33.645 461.287 87.9347 -23.2727 91.9112 -1072.25 GPRESSAVG: 886100 686.528 31.9248 -18.9179 29.1192 459.839 83.4744 -17.4936 97.6744 -1072.54 ENERGY: 886100 6366.2471 12238.8639 5044.6668 246.9360 -113851.5906 1456.9489 2.2988 0.0000 35307.8828 -53187.7464 309.3457 -88495.6292 -53002.8119 309.1239 -11576.3006 510.4251 454807.1937 23.7561 24.6095 SMD 886200 -10.2091 -11.557 1.24904 0 0 -328.847 PRESSURE: 886200 -10780 11.7474 -341.053 11.7474 -12091.6 484.088 -351.022 477.469 -13220.6 GPRESSURE: 886200 995.361 20.5636 -258.96 100.475 494.791 201.63 -172.433 356.864 -1212.11 PRESSAVG: 886200 713.166 102.718 80.6244 102.718 373.401 109.56 70.3734 107.007 -1126.68 GPRESSAVG: 886200 709.993 97.1582 88.7703 99.8707 381.668 113.087 72.5054 100.704 -1128.06 ENERGY: 886200 6433.2034 12225.0948 5074.7876 262.1585 -113488.6939 1223.6478 2.5618 0.0000 35138.9695 -53128.2706 307.8658 -88267.2402 -52940.9263 308.9542 -12030.7417 92.6800 455447.1830 -13.3725 -12.1339 SMD 886300 -10.3106 -11.4201 1.10567 0 0 -318.955 PRESSURE: 886300 -11427.8 -439.524 298.68 -439.524 -12151.5 584.626 294.714 570.88 -13253.9 GPRESSURE: 886300 476.221 -215.185 197.749 -272.451 442.061 326.949 127.689 275.744 -1192.82 PRESSAVG: 886300 739.341 5.19197 38.1289 5.19197 444.836 216.091 32.8432 208.008 -1153.78 GPRESSAVG: 886300 739.851 14.2455 35.9355 3.74994 443.826 211.416 35.2204 206.92 -1147.39 ENERGY: 886300 6421.0686 12266.7617 5040.7898 238.6625 -113662.7416 1562.2644 2.4592 0.0000 35066.4383 -53064.2970 307.2303 -88130.7354 -52882.2443 308.0306 -12277.7570 -91.5139 455801.4954 10.1337 12.0955 SMD 886400 -10.4132 -11.4497 1.06674 0 0 -316.32 PRESSURE: 886400 -11569.1 -28.7339 -371.823 -28.7339 -11448.4 636.767 -365.895 623.709 -13167.1 GPRESSURE: 886400 757.23 -8.97228 -436.969 -63.8314 599.146 312.777 -252.611 337.037 -1110.46 PRESSAVG: 886400 711.267 -33.4141 16.249 -33.4141 421.045 216.839 20.5294 201.779 -1110.25 GPRESSAVG: 886400 718.268 -32.5074 10.1486 -36.2573 419.114 229.824 18.776 206.882 -1109.63 ENERGY: 886400 6545.1945 12279.5835 5060.1484 262.9127 -113719.3900 1280.6371 4.1168 0.0000 35223.6956 -53063.1013 308.6081 -88286.7969 -52881.6807 308.3379 -12061.5212 81.9723 455561.6627 7.3532 9.2508 SMD 886500 -10.541 -11.4312 1.18471 0 0 -324.586 PRESSURE: 886500 -11592 218.968 352.791 218.968 -11428.2 371.051 358.029 354.359 -13122.6 GPRESSURE: 886500 725.978 166.569 322.454 22.1539 634.7 298.86 421.179 342.813 -936.014 PRESSAVG: 886500 750.765 8.81687 -21.2995 8.81687 484.873 120.311 -14.9772 105.911 -1205.43 GPRESSAVG: 886500 747.111 1.34504 -22.6623 23.9623 483.053 113.355 -14.8134 102.824 -1204.32 ENERGY: 886500 6353.5052 12372.8731 5049.0480 245.7346 -113620.4375 1286.2437 3.9632 0.0000 35234.3509 -53074.7189 308.7015 -88309.0698 -52891.9989 309.9174 -12047.5726 141.5549 456055.0703 10.0701 8.6164 SMD 886600 -10.4063 -11.4585 1.1964 0 0 -325.467 PRESSURE: 886600 -12329 143.884 -68.8627 143.884 -12091.2 101.172 -62.1067 91.8083 -13736.7 GPRESSURE: 886600 443.864 207.712 -194.294 28.836 53.3004 -50.8265 -113.875 -66.63 -1524.16 PRESSAVG: 886600 744.217 18.209 13.4426 18.209 390.21 138.339 19.6808 123.782 -1081.81 GPRESSAVG: 886600 739.711 25.0664 16.3702 2.24821 400.638 134.817 9.17821 123.674 -1085.11 ENERGY: 886600 6403.7178 12298.9551 5029.3137 258.1236 -113807.8916 1280.4132 3.7769 0.0000 35437.0271 -53096.5643 310.4772 -88533.5914 -52911.6480 309.6374 -12718.9464 -342.3310 456051.0618 17.5373 18.4121 SMD 886700 -10.4923 -11.5092 1.49055 0 0 -345.974 PRESSURE: 886700 -11742.9 292.529 51.2261 292.529 -11610 413.251 49.5632 405.24 -13220.5 GPRESSURE: 886700 686.722 94.0635 -33.1959 183.657 660.777 347.603 -136.597 396.675 -1029.14 PRESSAVG: 886700 720.696 52.0465 -21.2588 52.0465 458.567 221.362 -19.7949 210.863 -1061.45 GPRESSAVG: 886700 713.293 45.7177 -24.2161 46.3142 456.979 233.762 -5.68558 204.638 -1060.13 ENERGY: 886700 6503.8135 12348.1035 5066.6282 247.5005 -113591.6438 1404.0118 3.0873 0.0000 34969.7438 -53048.7553 306.3831 -88018.4991 -52858.3679 310.1317 -12191.1554 106.1192 456080.8638 39.2708 36.7154 SMD 886800 -10.7747 -11.3663 1.46092 0 0 -343.985 PRESSURE: 886800 -12023.9 -12.4361 29.3542 -12.4361 -12024.5 295.495 22.7923 294.286 -13100.8 GPRESSURE: 886800 539.934 -31.9567 -29.3702 -129.381 493.027 183.578 89.0238 209.127 -826.925 PRESSAVG: 886800 656.757 86.0385 12.9932 86.0385 471.427 145.144 14.6458 139.242 -1159.76 GPRESSAVG: 886800 664.794 81.2238 12.3983 103.108 470.121 130.249 13.073 142.171 -1168.27 ENERGY: 886800 6455.8377 12300.4889 5019.3854 245.5821 -113892.0029 1504.7823 2.5017 0.0000 35397.1288 -52966.2960 310.1276 -88363.4248 -52777.9955 310.3558 -12383.0446 68.6785 455363.0052 -10.5271 -11.1184 SMD 886900 -10.6617 -11.4611 1.71513 0 0 -361.717 PRESSURE: 886900 -11069.5 192.619 61.0908 192.619 -11914.6 -11.6786 50.9556 0.705894 -12888.4 GPRESSURE: 886900 1050.79 15.1318 -150.332 -82.0392 657.183 -130.844 26.1228 97.0838 -666.429 PRESSAVG: 886900 638.183 -23.9964 71.3989 -23.9964 438.153 152.141 60.1891 157.638 -1163.39 GPRESSAVG: 886900 636.213 -24.3199 78.0962 -30.892 434.878 147.984 47.7237 153.576 -1165.8 ENERGY: 886900 6356.1484 12355.1281 5096.9868 225.1570 -113642.6425 1488.2078 2.8584 0.0000 35054.9072 -53063.2488 307.1293 -88118.1560 -52875.3076 309.1618 -11957.4820 347.1821 455973.9786 -29.0168 -31.5690 SMD 887000 -10.5578 -11.6692 1.2169 0 0 -327.17 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 887000 -11226.5 255.091 264.618 255.091 -11404.9 89.4557 260.501 98.1882 -13205.1 GPRESSURE: 887000 943.607 86.1185 268.521 182.924 834.385 6.36627 169.74 69.4101 -1219.43 PRESSAVG: 887000 740.259 43.7926 147.814 43.7926 438.47 161.782 138.35 170.639 -1140.36 GPRESSAVG: 887000 727.425 52.1286 146.002 44.6779 440.944 169.889 138.908 170.859 -1137 TIMING: 887000 CPU: 20611.9, 0.0232294/step Wall: 20611.9, 0.0232294/step, 32.9922 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 887000 6361.2842 12307.0569 5039.9778 241.6227 -113634.8268 1414.7973 2.3834 0.0000 35176.8726 -53090.8319 308.1979 -88267.7045 -52905.5670 308.9311 -11945.4864 186.1880 455298.9424 12.7893 10.4550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 887000 WRITING COORDINATES TO DCD FILE AT STEP 887000 WRITING COORDINATES TO RESTART FILE AT STEP 887000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 887000 FINISHED WRITING RESTART VELOCITIES SMD 887100 -10.7836 -11.4385 1.21781 0 0 -327.302 PRESSURE: 887100 -11586.2 189.251 -98.5705 189.251 -11818.7 766.471 -111.536 768.657 -13715.4 GPRESSURE: 887100 374.377 4.88474 -6.14883 25.1236 450.105 337.774 18.439 290.74 -1655.37 PRESSAVG: 887100 707.411 76.0956 98.3761 76.0956 523.885 123.451 87.3713 133.302 -1173.03 GPRESSAVG: 887100 719.842 78.7569 104.741 74.7575 524.291 126.431 96.122 132.767 -1173.18 ENERGY: 887100 6371.0409 12313.5802 5054.6227 232.2240 -113663.8415 1382.2315 1.6858 0.0000 35070.5706 -53237.8857 307.2665 -88308.4562 -53053.3395 308.2781 -12373.4387 -276.9642 455875.6271 19.4227 23.6506 SMD 887200 -10.1759 -11.2393 1.27159 0 0 -331.109 PRESSURE: 887200 -11465.5 -86.3097 -46.5779 -86.3097 -11947 354.816 -56.7904 352.269 -12894.8 GPRESSURE: 887200 767.244 -192.446 219.027 1.21888 388.789 30.2109 -38.2815 186.218 -916.463 PRESSAVG: 887200 653.998 -108.541 62.121 -108.541 483.605 158.535 51.5323 155.882 -1229.62 GPRESSAVG: 887200 659.31 -114.131 59.8867 -103.709 487.155 143.22 52.3793 168.853 -1229.18 ENERGY: 887200 6327.2089 12308.6043 5007.3945 239.2297 -113648.3398 1333.7282 1.7353 0.0000 35238.6555 -53191.7833 308.7392 -88430.4388 -53007.2995 308.2511 -12102.3967 79.8566 455362.2615 -30.6732 -27.5728 SMD 887300 -10.4782 -11.3578 1.27665 0 0 -331.529 PRESSURE: 887300 -11616.6 -241.642 188.57 -241.642 -12347.8 277.989 188.125 277.732 -13402.2 GPRESSURE: 887300 257.438 -10.8072 281.9 -1.70687 -108.26 163.742 197.746 291.461 -1336.23 PRESSAVG: 887300 728.029 -93.8103 30.2805 -93.8103 431.055 194.885 21.1748 193.033 -1132.77 GPRESSAVG: 887300 728.777 -103.627 26.9278 -98.7423 427.838 209.402 18.7461 183.38 -1140.5 ENERGY: 887300 6386.5056 12447.8061 5078.7065 251.0756 -113362.2815 1142.6201 1.9674 0.0000 34923.7390 -53129.8613 305.9801 -88053.6002 -52950.8957 308.6328 -12455.5107 -395.6822 456359.3089 8.7728 5.3719 SMD 887400 -10.4367 -11.4083 1.57288 0 0 -352.181 PRESSURE: 887400 -11336.8 -529.503 -145.221 -529.503 -11977.5 312.334 -147.562 323.824 -14032 GPRESSURE: 887400 667.336 -310.049 53.9586 -414.392 270.594 305.935 -92.4034 135.698 -1810.62 PRESSAVG: 887400 627.812 -207.212 -54.5109 -207.212 471.596 182.028 -60.0532 191.438 -1118.51 GPRESSAVG: 887400 625.687 -191.35 -50.3261 -209.58 469.306 180.74 -64.3765 199.081 -1106.03 ENERGY: 887400 6463.7757 12375.3802 5064.8925 258.8972 -113607.7626 1308.9075 3.2231 0.0000 35037.0822 -53095.6042 306.9731 -88132.6864 -52911.4264 309.2178 -12448.7595 -290.8971 456377.6050 -6.3660 -3.6808 SMD 887500 -10.4938 -11.4458 1.72685 0 0 -362.948 PRESSURE: 887500 -11089.1 69.3381 191.421 69.3381 -11293.9 237.953 188.8 244.495 -13159.4 GPRESSURE: 887500 1275.59 -61.3054 126.155 21.2835 987.881 260.574 184.222 200.137 -775.59 PRESSAVG: 887500 695.066 -38.4632 -44.5843 -38.4632 485.995 79.4957 -41.0566 81.6366 -1153.95 GPRESSAVG: 887500 699.626 -41.2071 -47.138 -34.7856 482.085 76.7647 -31.4084 78.9376 -1152.81 ENERGY: 887500 6335.0892 12275.2603 5059.5794 231.6495 -113682.0025 1438.4446 2.0111 0.0000 35342.8058 -52997.1626 309.6517 -88339.9684 -52812.0009 309.6309 -11847.4413 495.9589 455208.8187 9.0381 9.6326 SMD 887600 -10.3061 -11.3676 1.76319 0 0 -365.543 PRESSURE: 887600 -11892.4 181.527 232.585 181.527 -11568 -49.87 224.358 -46.2614 -13365.8 GPRESSURE: 887600 402.574 -82.9473 -31.4602 155.519 327.479 129.945 250.779 57.808 -1364.58 PRESSAVG: 887600 695.549 -61.047 115.988 -61.047 502.42 85.1946 106.854 93.0721 -1146.21 GPRESSAVG: 887600 688.436 -62.1992 114.768 -60.1119 505.487 90.1296 97.945 89.7277 -1153.79 ENERGY: 887600 6470.9707 12360.1899 5043.4353 267.4590 -113460.8289 1159.3847 2.6515 0.0000 35239.0674 -52917.6703 308.7428 -88156.7377 -52727.4034 309.8731 -12275.3862 -211.5072 455883.1287 17.2528 13.3761 SMD 887700 -10.4879 -11.3477 1.68467 0 0 -360.156 PRESSURE: 887700 -11879.5 314.864 194.953 314.864 -11649.3 -19.9957 180.682 -16.6 -12842.4 GPRESSURE: 887700 358.442 212.045 244.662 184.51 602.713 136.444 363.747 -53.6812 -938.676 PRESSAVG: 887700 659.693 54.2708 40.2299 54.2708 446.965 71.0997 31.4776 74.1688 -1158.47 GPRESSAVG: 887700 666.783 50.0009 41.551 61.1218 451.589 74.8216 38.7173 81.5304 -1152.71 ENERGY: 887700 6351.0691 12252.5729 5038.3504 241.0898 -113723.7494 1540.8694 3.0926 0.0000 35393.3718 -52903.3334 310.0947 -88296.7052 -52711.9293 310.0857 -12123.7021 7.4927 456184.3663 -17.2700 -11.4446 SMD 887800 -10.1045 -11.0804 1.85861 0 0 -372.311 PRESSURE: 887800 -11898.4 -131.554 52.4663 -131.554 -11947.2 281.571 42.5184 280.247 -13832.3 GPRESSURE: 887800 454.869 42.8022 201.119 32.1527 369.67 263.371 57.3985 144.196 -1678.82 PRESSAVG: 887800 631.28 20.6314 196.205 20.6314 579.596 167.194 185.066 171.509 -1139.76 GPRESSAVG: 887800 631.768 24.1572 191.657 20.4132 579.851 161.236 178.293 160.574 -1141.97 ENERGY: 887800 6361.5428 12221.7009 5090.8123 235.6644 -113340.8867 1176.9130 3.2169 0.0000 35354.0226 -52897.0138 309.7500 -88251.0364 -52711.1379 310.3981 -12559.2597 -284.7606 456121.1064 23.7050 23.2164 SMD 887900 -10.1069 -11.0547 1.78076 0 0 -366.971 PRESSURE: 887900 -11980 -252.455 -141.983 -252.455 -11978 152.091 -148.176 153.404 -13615.8 GPRESSURE: 887900 732.439 -100.323 -33.0106 -96.7562 653.011 16.2196 31.0568 53.5797 -1139.68 PRESSAVG: 887900 763.332 58.3057 147.336 58.3057 528.135 56.5564 137.589 57.8816 -1224.56 GPRESSAVG: 887900 762.013 61.8289 142.908 59.3637 526.267 56.6031 139.397 63.7479 -1218.89 ENERGY: 887900 6380.1684 12360.1473 5084.8781 254.8322 -113729.8903 1452.2616 4.0815 0.0000 35307.2588 -52886.2624 309.3402 -88193.5212 -52696.8070 310.3177 -12524.6135 81.9222 454193.1246 22.3036 23.1300 SMD 888000 -10.3049 -11.1352 1.72816 0 0 -363.386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 888000 -11711 -354.407 -144.479 -354.407 -11540.9 109.975 -145.412 117.061 -13416.3 GPRESSURE: 888000 789.067 -285.516 143.126 -447.101 741.693 -65.4677 -128.806 161.715 -1112.62 PRESSAVG: 888000 678.486 64.5784 161.299 64.5784 618.865 156.293 160.166 158.75 -1344.28 GPRESSAVG: 888000 677.846 56.5242 162.464 58.8874 609.346 161.872 162.948 158.008 -1349.43 TIMING: 888000 CPU: 20635.1, 0.0232436/step Wall: 20635.1, 0.0232436/step, 33.0059 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 888000 6408.6079 12486.6795 5048.3398 253.0056 -113476.9766 1103.4378 2.4855 0.0000 35287.2011 -52887.2195 309.1645 -88174.4206 -52701.3293 310.7860 -12222.7298 139.3813 455424.5939 -15.6421 -20.7456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 888000 WRITING COORDINATES TO DCD FILE AT STEP 888000 WRITING COORDINATES TO RESTART FILE AT STEP 888000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 888000 FINISHED WRITING RESTART VELOCITIES SMD 888100 -10.4441 -11.3389 1.50709 0 0 -348.096 PRESSURE: 888100 -11708.5 -60.1157 232.194 -60.1157 -11602.4 301.16 227.74 312.439 -13533.5 GPRESSURE: 888100 649.145 -20.0402 143.978 116.08 426.338 162.452 -13.5226 288.212 -1282.4 PRESSAVG: 888100 722.812 -17.5112 69.3501 -17.5112 428.242 184.175 69.255 193.477 -1117.08 GPRESSAVG: 888100 721.973 -18.3466 78.1299 -15.7734 428.964 176.679 61.2108 195.467 -1115.2 ENERGY: 888100 6361.6303 12337.4994 5087.7360 258.8321 -113452.8959 1222.3741 3.1445 0.0000 35269.5694 -52912.1100 309.0100 -88181.6794 -52719.6498 309.5284 -12281.4823 -68.9709 456562.3620 11.3240 11.9122 SMD 888200 -10.7084 -11.3463 1.31923 0 0 -335.113 PRESSURE: 888200 -11552.3 -493.735 464.031 -493.735 -11958.9 557.805 463.849 570.064 -13251 GPRESSURE: 888200 600.287 -277.692 236.624 -116.539 261.08 377.002 226.54 389.219 -1388.19 PRESSAVG: 888200 769.161 -86.3296 163.056 -86.3296 530.486 28.5715 159.97 41.8877 -1190.51 GPRESSAVG: 888200 759.867 -79.7705 148.639 -86.9789 531.826 41.2133 152.233 33.3492 -1191.53 ENERGY: 888200 6330.7567 12316.2559 5081.3980 247.0308 -113394.0396 1107.1986 2.4114 0.0000 35377.4191 -52931.5690 309.9549 -88308.9881 -52744.1746 310.0509 -12254.0944 -175.6078 457070.8759 36.3786 33.3868 LDB: ============= START OF LOAD BALANCING ============== 20684.2 LDB: ============== END OF LOAD BALANCING =============== 20684.2 SMD 888300 -10.3559 -11.235 1.45992 0 0 -344.958 PRESSURE: 888300 -11694.3 -222.216 424.912 -222.216 -11673.1 316.219 418.393 343.501 -13693.8 GPRESSURE: 888300 394.137 110.314 267.391 -27.4342 555.502 272.875 388.049 220.846 -1450.15 PRESSAVG: 888300 687.064 -83.6563 124.233 -83.6563 467.244 30.4688 120.027 48.9931 -1222.66 GPRESSAVG: 888300 693.777 -78.7636 126.759 -93.3242 465.774 27.119 136.04 56.5904 -1219.18 ENERGY: 888300 6326.1707 12381.1548 5075.5609 230.2000 -113161.3210 904.2585 4.5971 0.0000 35278.3412 -52961.0377 309.0869 -88239.3788 -52778.8743 309.4494 -12353.7193 -166.8365 455701.0480 -22.7833 -19.8777 LDB: ============= START OF LOAD BALANCING ============== 20686.5 LDB: TIME 20686.5 LOAD: AVG 1.54103 MAX 1.59175 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25696 LDB: TIME 20686.5 LOAD: AVG 1.54103 MAX 1.59175 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25696 LDB: ============== END OF LOAD BALANCING =============== 20686.5 SMD 888400 -10.4479 -11.3465 1.15747 0 0 -324.013 PRESSURE: 888400 -11207.7 -104.404 69.1302 -104.404 -11747.9 85.2465 63.8454 94.4443 -13415.4 GPRESSURE: 888400 1042.12 19.7396 21.145 66.4072 414.542 -153.828 179.993 21.5671 -1281.75 PRESSAVG: 888400 789.146 -20.819 30.2865 -20.819 445.625 190.09 28.4661 203.804 -1317.8 GPRESSAVG: 888400 787.904 -26.775 44.9092 -8.01805 450.078 186.049 27.1566 197.406 -1312.03 ENERGY: 888400 6449.6043 12191.4420 5075.8485 250.8039 -113449.1653 1274.2458 1.9111 0.0000 35191.9575 -53013.3523 308.3300 -88205.3099 -52828.3579 309.3441 -12123.6578 58.3034 455552.8853 -27.6768 -24.6840 SMD 888500 -10.738 -11.5659 1.40679 0 0 -341.405 PRESSURE: 888500 -11216 -48.354 -30.3131 -48.354 -11736.6 350.33 -40.2531 360.156 -13160.4 GPRESSURE: 888500 685.852 -135.149 3.71214 6.19924 255.926 294.939 -49.782 353.19 -1277.16 PRESSAVG: 888500 759.04 -25.5311 50.1562 -25.5311 477.768 108.895 39.479 123.136 -1098.43 GPRESSAVG: 888500 754.225 -30.9916 49.5367 -34.6328 482.179 95.2632 39.8359 129.093 -1108.96 ENERGY: 888500 6348.7593 12293.0759 5078.2670 234.8133 -113345.9741 1144.0377 2.8102 0.0000 35252.5084 -52991.7023 308.8606 -88244.2107 -52805.1267 309.3287 -12037.6751 -111.7949 455529.0478 46.1246 42.4812 SMD 888600 -9.9859 -11.0948 1.42587 0 0 -342.8 PRESSURE: 888600 -11517.6 -19.0701 116.65 -19.0701 -12519.8 110.898 112.073 111.841 -13673.9 GPRESSURE: 888600 728.354 -70.7949 267.25 32.3355 27.5431 261.107 189.582 427.065 -1323.22 PRESSAVG: 888600 800.046 -22.3801 141.244 -22.3801 396.724 165.999 138.007 170.598 -1178.63 GPRESSAVG: 888600 811.709 -25.8749 129.337 -31.3888 394.471 174.748 140.193 168.535 -1177.72 ENERGY: 888600 6309.7360 12118.4459 5131.5148 253.4909 -113440.8556 1221.8717 1.9114 0.0000 35345.4655 -53058.4193 309.6750 -88403.8848 -52874.0468 309.3749 -12570.4489 -189.1065 454861.3423 6.0459 9.4850 SMD 888700 -10.1467 -11.2362 1.4467 0 0 -344.317 PRESSURE: 888700 -11699.2 70.5301 -140.25 70.5301 -12402.2 -192.914 -143.635 -193.194 -13551 GPRESSURE: 888700 611.762 -148.594 -23.8928 -106.094 62.4485 -160.703 -72.7187 -105.211 -1244.27 PRESSAVG: 888700 806.925 -74.6155 67.4707 -74.6155 436.547 58.8058 60.4559 60.3462 -1269.76 GPRESSAVG: 888700 804.225 -66.0233 73.3736 -63.4595 437.755 58.2106 60.2578 62.1684 -1263.89 ENERGY: 888700 6423.6972 12358.5505 5043.9424 246.0286 -113262.0045 948.1830 0.9661 0.0000 35148.5049 -53092.1318 307.9493 -88240.6368 -52913.8118 309.0756 -12550.8092 -190.0189 455469.3449 -8.7618 -7.3022 SMD 888800 -10.4956 -11.3453 1.67592 0 0 -360.312 PRESSURE: 888800 -12124.2 38.875 -244.725 38.875 -12397.6 -1.23111 -249.176 -6.18503 -13260 GPRESSURE: 888800 390.912 -190.077 89.2525 -290.868 17.7064 -121.542 -7.60907 -12.4583 -1408.72 PRESSAVG: 888800 720.184 -15.8265 69.6596 -15.8265 471.568 106.811 66.9907 102.018 -1128.7 GPRESSAVG: 888800 719.044 -13.0752 71.9978 -16.3342 471.828 106.542 72.2134 106.619 -1138.01 ENERGY: 888800 6384.1924 12306.1612 5123.8381 254.1169 -113434.8342 1113.1402 2.1447 0.0000 35088.6429 -53162.5978 307.4249 -88251.2407 -52973.9708 308.6035 -12593.9550 -333.3686 455769.7548 21.0175 17.6191 SMD 888900 -10.4619 -11.5121 1.50969 0 0 -348.832 PRESSURE: 888900 -11191.5 53.5674 336.674 53.5674 -11554.3 155.013 321.652 163.113 -12775.7 GPRESSURE: 888900 1143.77 -66.0663 363.151 -49.9851 964.359 201.841 207.004 42.5846 -771.582 PRESSAVG: 888900 653.737 -49.682 111.182 -49.682 385.882 21.8975 101.753 25.9734 -1083.97 GPRESSAVG: 888900 660.195 -53.6253 101.789 -51.0693 391.66 22.2757 99.9797 21.8057 -1075.99 ENERGY: 888900 6292.2751 12255.5242 5094.6994 251.3631 -113928.8617 1458.4600 2.7061 0.0000 35394.9135 -53178.9203 310.1082 -88573.8338 -52990.1243 308.9971 -11840.4682 445.5169 454762.9341 -14.7845 -8.0452 SMD 889000 -10.5222 -11.5372 1.44649 0 0 -344.511 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 889000 -11538.2 142.92 -180.834 142.92 -11691.1 -16.28 -194.933 6.46315 -13096.4 GPRESSURE: 889000 569.286 50.1596 -120.463 -26.907 560.726 -151.782 -81.5039 67.1593 -1297.45 PRESSAVG: 889000 695.995 -57.2617 -1.83278 -57.2617 397.118 93.0638 -13.594 104.937 -1037.41 GPRESSAVG: 889000 686.497 -51.6393 9.68341 -54.0207 384.814 84.9021 -25.4444 116.616 -1038.37 TIMING: 889000 CPU: 20658.4, 0.0232656/step Wall: 20658.4, 0.0232656/step, 33.0306 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 889000 6327.5381 12244.7031 5079.3877 254.2828 -113200.2980 1105.0641 3.8486 0.0000 35009.1729 -53176.3006 306.7286 -88185.4735 -52995.7225 309.2894 -12108.5488 -55.8111 455682.8744 18.5691 10.9820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 889000 WRITING COORDINATES TO DCD FILE AT STEP 889000 WRITING COORDINATES TO RESTART FILE AT STEP 889000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 889000 FINISHED WRITING RESTART VELOCITIES SMD 889100 -10.1697 -11.2691 1.70231 0 0 -362.355 PRESSURE: 889100 -11730.8 -392.581 278.368 -392.581 -11907.2 83.4392 266.598 98.6464 -13139.2 GPRESSURE: 889100 820.225 -362.491 142.839 -270.607 471.246 -15.3573 142.273 71.0686 -1079.23 PRESSAVG: 889100 667.186 -127.425 83.4364 -127.425 432.434 -24.4034 71.2755 -5.5805 -1019.73 GPRESSAVG: 889100 668.63 -125.348 78.9307 -119.233 433.547 -11.9542 81.1348 -3.13249 -1020.48 ENERGY: 889100 6399.2936 12217.0319 5057.2321 258.1647 -113463.8079 1174.2133 2.4147 0.0000 35224.1705 -53131.2870 308.6123 -88355.4575 -52952.9796 308.7567 -12259.0638 70.7472 455938.8675 26.6293 27.2336 SMD 889200 -10.2259 -11.212 1.54185 0 0 -351.275 PRESSURE: 889200 -11198 -10.2272 -145.143 -10.2272 -11828.5 216.888 -154.576 230.696 -12910.1 GPRESSURE: 889200 1021.19 33.6207 -136.983 140.759 329.917 272.596 -206.987 249.584 -978.056 PRESSAVG: 889200 687.987 -87.8332 150.92 -87.8332 471.481 -13.6274 144.515 0.221887 -1137.3 GPRESSAVG: 889200 689.698 -97.1138 148.423 -85.973 476.222 -7.3297 135.225 -15.9603 -1142.22 ENERGY: 889200 6354.3790 12282.8017 5083.7083 243.6650 -113453.9390 1309.8677 3.4525 0.0000 35145.6215 -53030.4433 307.9241 -88176.0648 -52845.1050 308.8403 -11978.8845 124.3500 455761.7357 7.3890 7.8997 SMD 889300 -10.4192 -11.2322 1.41048 0 0 -342.217 PRESSURE: 889300 -11925.8 65.1121 688.015 65.1121 -11974.1 164.99 683.668 177.019 -12928 GPRESSURE: 889300 676.988 296.167 420.792 217.742 516.94 98.2149 368.985 318.158 -854.245 PRESSAVG: 889300 580.772 -88.6518 155.46 -88.6518 437.551 145.967 147.919 158.419 -962.004 GPRESSAVG: 889300 584.046 -78.5673 152.529 -99.5064 434.085 135.545 155.407 163.486 -959.969 ENERGY: 889300 6319.8631 12284.6553 5050.4215 230.3782 -113639.5430 1316.4239 3.5486 0.0000 35485.6220 -52948.6304 310.9030 -88434.2524 -52761.3890 309.7736 -12275.9637 113.2275 455603.1697 18.7728 19.3873 SMD 889400 -10.1535 -11.2447 1.7721 0 0 -367.412 PRESSURE: 889400 -11769.7 -396.777 305.92 -396.777 -11934.8 181.945 305.689 194.897 -12673.5 GPRESSURE: 889400 723.284 -123.2 287.366 -135.861 697.628 278.527 70.8827 18.1195 -660.897 PRESSAVG: 889400 638.956 -28.1863 122.647 -28.1863 440.29 -12.6564 119.926 0.34786 -966.96 GPRESSAVG: 889400 631.759 -40.0079 120.484 -35.0635 444.897 -13.3332 113.454 11.0765 -966.223 ENERGY: 889400 6322.6071 12162.9502 5084.3297 259.1984 -113668.9669 1360.8830 4.4867 0.0000 35554.7065 -52919.8052 311.5082 -88474.5118 -52730.4817 309.8009 -12126.0007 253.3383 456030.9308 37.4285 36.8111 SMD 889500 -10.5365 -11.4718 1.33866 0 0 -337.367 PRESSURE: 889500 -11814.9 -359.299 210.437 -359.299 -12087.6 -17.7512 210.71 -13.3806 -12834.6 GPRESSURE: 889500 453.799 -221.012 53.5906 28.7825 39.9877 15.8029 101.5 -62.9932 -1092.44 PRESSAVG: 889500 688.473 -38.8906 135.553 -38.8906 307.627 110.7 136.975 117.819 -956.166 GPRESSAVG: 889500 686.623 -30.2038 136.971 -38.2089 303.895 113.272 148.954 111.228 -956.432 ENERGY: 889500 6378.2019 12334.5648 5080.7583 267.1142 -113385.5708 1172.6342 5.1608 0.0000 35179.8935 -52967.2430 308.2243 -88147.1365 -52787.3781 310.0852 -12245.6758 -199.5499 456452.6991 13.3113 11.3619 SMD 889600 -10.5355 -11.3907 1.41563 0 0 -342.784 PRESSURE: 889600 -11655.7 -265.42 412.651 -265.42 -11418.4 301.697 411.157 313.781 -13153.9 GPRESSURE: 889600 538.249 -21.3971 112.453 -175.343 670.116 257.711 218.093 189.215 -1286.42 PRESSAVG: 889600 663.399 -25.9042 179.815 -25.9042 441.382 35.7018 179.669 45.3491 -1144.01 GPRESSAVG: 889600 669.789 -25.9149 184.971 -19.8798 445.816 31.5235 172.424 38.2595 -1145.62 ENERGY: 889600 6344.9360 12105.1645 5100.2866 243.4811 -113274.9020 1229.2383 5.8023 0.0000 35331.4194 -52914.5737 309.5519 -88245.9931 -52732.3547 308.9734 -12075.9802 -26.0179 456515.6022 -13.0769 -10.0034 SMD 889700 -10.3994 -11.2228 1.42095 0 0 -343.223 PRESSURE: 889700 -11310.8 7.49699 51.4976 7.49699 -11957.4 67.1352 53.2092 77.4926 -13242.2 GPRESSURE: 889700 854.689 -111.653 15.6487 109.848 126.474 242.754 17.9611 223.294 -1334.95 PRESSAVG: 889700 718.759 -30.4747 115.779 -30.4747 402.96 105.803 115.474 117.294 -1003.3 GPRESSAVG: 889700 719.165 -36.7442 115.125 -32.8669 397.744 126.422 108.801 114.152 -997.223 ENERGY: 889700 6317.9446 12230.5095 5111.4683 235.3046 -113279.9553 1209.7650 4.7376 0.0000 35321.4469 -52848.7789 309.4645 -88170.2257 -52660.0040 309.1605 -12170.1563 -117.9290 456794.3380 39.4738 39.8955 SMD 889800 -10.4517 -11.6146 1.27748 0 0 -333.324 PRESSURE: 889800 -11004.7 -421.655 111.496 -421.655 -11259.9 126.747 114.01 130.909 -12435.1 GPRESSURE: 889800 1100.22 -170.766 161.423 -360.737 872.272 206.264 139.735 196.015 -547.101 PRESSAVG: 889800 673.469 -52.0057 140.41 -52.0057 359.926 45.7254 141.557 56.6565 -1116.75 GPRESSAVG: 889800 674.201 -51.1153 146.085 -51.6338 364.211 25.4723 141.294 69.8877 -1123.68 ENERGY: 889800 6297.6968 12232.8355 5101.7328 237.2562 -113461.7418 1340.6919 3.1747 0.0000 35440.3795 -52807.9745 310.5066 -88248.3540 -52624.1788 309.8335 -11566.5691 475.1302 455430.1665 -27.7868 -28.4221 SMD 889900 -10.3433 -11.5988 1.5957 0 0 -355.504 PRESSURE: 889900 -12018.1 -66.2239 275.508 -66.2239 -11880.6 -41.0078 285.821 -44.7104 -13350 GPRESSURE: 889900 670.571 57.2705 13.6266 -15.6794 269.765 -82.0172 208.12 181.721 -1294.32 PRESSAVG: 889900 795.94 -36.0428 84.8844 -36.0428 369.129 20.3388 88.4642 21.0881 -1099.43 GPRESSAVG: 889900 796.164 -35.7594 80.2692 -30.694 373.019 22.8465 98.6603 14.502 -1096.02 ENERGY: 889900 6288.0947 12214.4695 5065.8656 271.8668 -113066.6338 832.6863 2.9960 0.0000 35543.8645 -52846.7905 311.4132 -88390.6550 -52655.3056 310.3988 -12416.2153 -117.9932 456001.6958 21.8801 24.3876 SMDTITLE: TS CURRENT_POSITION FORCE SMD 890000 -10.4151 -11.5361 1.36653 0 0 -339.65 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 890000 -11622.5 99.2795 74.4902 99.2795 -12024.3 103.272 90.8805 109.156 -13366 GPRESSURE: 890000 682.422 128.899 -29.4504 56.8011 396.617 112.92 110.973 19.7757 -1193.1 PRESSAVG: 890000 679.454 -36.9109 82.132 -36.9109 435.083 -3.68066 92.5766 -2.69451 -1174.63 GPRESSAVG: 890000 674.381 -44.3163 85.9991 -29.5316 425.266 -6.0764 94.3037 1.74469 -1172.98 TIMING: 890000 CPU: 20681.5, 0.023133/step Wall: 20681.5, 0.023133/step, 32.836 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890000 6375.6470 12376.1248 5100.0872 252.0001 -113063.8751 889.1447 3.4373 0.0000 35270.4487 -52796.9853 309.0177 -88067.4340 -52613.5043 310.0358 -12337.6053 -38.0206 455906.3459 -20.0295 -24.4449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 890000 WRITING COORDINATES TO DCD FILE AT STEP 890000 WRITING COORDINATES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART VELOCITIES SMD 890100 -10.4366 -11.7145 1.6536 0 0 -359.665 PRESSURE: 890100 -11332.2 -47.9713 -110.781 -47.9713 -11720.7 -219.187 -104.421 -220.773 -13336.1 GPRESSURE: 890100 811.412 -106.947 16.5358 -196.093 724.238 -236.035 194.366 -318.715 -1372.64 PRESSAVG: 890100 747.782 -12.7481 45.9959 -12.7481 498.517 5.89222 55.7377 6.39066 -1185.87 GPRESSAVG: 890100 744.921 -10.4934 40.3882 -10.6284 508.481 13.3447 63.2249 1.78519 -1185.97 ENERGY: 890100 6333.3639 12301.2461 5120.1624 245.7276 -113360.2021 1233.4444 1.9531 0.0000 35333.0089 -52791.2955 309.5658 -88124.3045 -52607.0259 309.7947 -12129.6444 54.3379 455301.0967 20.1441 22.4790 SMD 890200 -10.1456 -11.4216 1.48168 0 0 -347.789 PRESSURE: 890200 -11469.2 58.2727 -102.969 58.2727 -12307 -28.1507 -100.269 -26.4473 -13313.2 GPRESSURE: 890200 870.275 -49.7753 109.988 101.497 201.276 92.7583 19.8117 126.489 -1232.39 PRESSAVG: 890200 669.418 -50.3045 -33.4335 -50.3045 495.402 -109.554 -35.4841 -106.458 -1194.31 GPRESSAVG: 890200 678.03 -46.0016 -30.7492 -61.2107 493.631 -113.258 -47.1273 -108.304 -1191.31 ENERGY: 890200 6211.1304 12373.6086 5073.3128 251.2315 -113488.6554 1382.5456 3.1897 0.0000 35330.0377 -52863.5991 309.5398 -88193.6368 -52675.9157 309.9106 -12363.1362 -53.6137 455515.9190 -9.8310 -6.5510 SMD 890300 -10.3724 -11.2971 1.41028 0 0 -342.899 PRESSURE: 890300 -11287.7 -88.9422 -34.8911 -88.9422 -11211.9 82.5027 -38.9028 87.2992 -12727.3 GPRESSURE: 890300 800.757 52.9595 44.4748 -54.5176 916.906 -41.5698 168.486 132.302 -721.174 PRESSAVG: 890300 752.052 10.5462 32.2663 10.5462 415.739 1.95234 31.9745 4.4275 -1161.83 GPRESSAVG: 890300 752.888 14.5682 23.5239 9.77119 417.303 -2.90238 44.5375 6.59313 -1164.28 ENERGY: 890300 6246.7019 12258.1877 5082.6751 261.8042 -113583.3685 1382.4701 2.1109 0.0000 35468.3238 -52881.0948 310.7514 -88349.4186 -52690.2267 310.0538 -11742.2903 332.1629 455153.8377 1.9862 1.9698 SMD 890400 -10.1309 -11.4334 1.38975 0 0 -341.541 PRESSURE: 890400 -11914 -48.6986 -61.5074 -48.6986 -11408.3 -8.76282 -61.2676 -12.7907 -13285 GPRESSURE: 890400 649.937 123.449 103.336 -94.8946 583.256 -78.8105 -39.858 -55.1986 -1105.95 PRESSAVG: 890400 727.535 -2.17802 55.609 -2.17802 519.515 38.4113 51.6225 38.678 -1191.11 GPRESSAVG: 890400 730.22 1.04984 65.979 -8.12536 516.526 38.6354 37.9031 30.529 -1191.04 ENERGY: 890400 6292.8106 12292.0096 5128.8928 262.7907 -113542.7085 1252.7451 4.1404 0.0000 35382.2401 -52927.0793 309.9972 -88309.3194 -52737.0824 310.1459 -12202.4417 42.4142 455467.8439 18.6467 18.5677 SMD 890500 -10.2203 -11.2463 1.46101 0 0 -346.562 PRESSURE: 890500 -11635.8 -47.7782 11.1316 -47.7782 -11783.7 -104.805 14.3547 -109.393 -13672.7 GPRESSURE: 890500 739.358 7.43295 44.6657 -92.8435 821.955 -61.0403 14.8958 -43.4849 -1242.14 PRESSAVG: 890500 757.013 47.6682 52.9293 47.6682 608.122 8.4848 54.1506 6.5291 -1426.12 GPRESSAVG: 890500 760.021 43.1691 38.8015 39.4654 607.643 10.7478 58.47 8.32098 -1426.12 ENERGY: 890500 6373.8554 12358.6679 5075.2005 246.8484 -113784.8715 1363.9155 3.3458 0.0000 35437.6985 -52925.3394 310.4831 -88363.0380 -52742.1431 309.7162 -12364.0888 106.3923 455971.1066 -20.3280 -19.4846 SMD 890600 -10.3634 -11.1683 1.49919 0 0 -349.284 PRESSURE: 890600 -11662.9 256.536 149.393 256.536 -11293.4 197.044 150.95 198.423 -13518.9 GPRESSURE: 890600 685.965 160.575 206.602 310.383 1001.86 308.299 61.7528 125.348 -1153.03 PRESSAVG: 890600 711.62 -1.28147 61.7857 -1.28147 690.454 -23.1918 63.3698 -26.6295 -1360.41 GPRESSAVG: 890600 706.433 6.59601 70.6336 2.20806 683.275 -18.1882 53.7221 -16.0409 -1358.05 ENERGY: 890600 6314.5014 12344.2861 5045.5818 236.0427 -113287.7070 1105.9002 1.6449 0.0000 35274.1454 -52965.6045 309.0501 -88239.7499 -52775.4277 310.0703 -12158.3688 178.2655 456076.8347 13.8887 10.5529 SMD 890700 -10.1285 -11.4171 1.61263 0 0 -357.235 PRESSURE: 890700 -12378.5 -26.2332 59.3015 -26.2332 -12280.8 13.8966 76.879 11.8874 -13627.6 GPRESSURE: 890700 7.27915 54.2224 -25.1199 -6.81075 75.5964 -44.9406 13.1222 45.6992 -1579.02 PRESSAVG: 890700 686.732 99.0061 49.1462 99.0061 612.532 123.711 55.154 122.422 -1235.73 GPRESSAVG: 890700 678.276 90.7832 54.0759 109.303 607.446 110.799 55.6228 127.031 -1237.39 ENERGY: 890700 6347.2882 12314.4479 5083.1181 249.1078 -113302.6799 1117.5271 2.6066 0.0000 35262.6390 -52925.9453 308.9493 -88188.5842 -52737.0181 309.8397 -12762.2874 -498.7136 456044.2376 21.1788 16.1122 SMD 890800 -10.1595 -11.3908 1.9541 0 0 -381.03 PRESSURE: 890800 -11337.3 -50.3875 413.247 -50.3875 -11098.1 -158.299 426.546 -157.206 -12986.6 GPRESSURE: 890800 1171.91 10.6287 293.583 142.755 1035.52 -220.477 342.117 -189.653 -744.39 PRESSAVG: 890800 700.622 -15.3604 -12.9272 -15.3604 482.279 134.182 5.70069 134.369 -1211.65 GPRESSAVG: 890800 703.923 -18.4482 -17.1771 -13.2383 490.87 149.464 4.35972 125.105 -1210.76 ENERGY: 890800 6320.1283 12443.6782 5022.2268 244.5956 -113629.7925 1374.6813 2.2881 0.0000 35401.3548 -52820.8394 310.1647 -88222.1942 -52635.3102 310.2526 -11807.3069 487.6788 455436.6713 -9.5812 -5.3220 SMD 890900 -10.3415 -11.1667 1.61917 0 0 -357.828 PRESSURE: 890900 -11309 163.213 509.709 163.213 -11393.9 -68.746 513.116 -54.1379 -13329.3 GPRESSURE: 890900 725.131 -227.798 545.718 40.7864 439.077 -5.83837 141.43 -104.024 -1462.12 PRESSAVG: 890900 718.561 -45.3015 198.853 -45.3015 524.741 13.8503 205.859 23.1546 -1239.79 GPRESSAVG: 890900 714.107 -38.8968 203.119 -53.8083 529.524 9.99054 209.011 24.5956 -1247.53 ENERGY: 890900 6357.0955 12354.5530 5077.8472 253.4042 -113138.9961 951.5744 2.3901 0.0000 35230.0067 -52912.1251 308.6634 -88142.1318 -52725.2206 309.7728 -12010.7337 -99.3036 456801.2364 1.1699 -1.3001 SMD 891000 -10.0471 -11.3033 1.57491 0 0 -354.823 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 891000 -11220.2 49.4983 384.336 49.4983 -11388.5 142.379 385.341 142.131 -13677.5 GPRESSURE: 891000 892.682 31.4352 382.818 -70.3342 315.819 93.8119 50.0165 -51.6277 -1759.31 PRESSAVG: 891000 720.741 105.178 281.715 105.178 465.046 150.111 284.835 155.318 -1188.55 GPRESSAVG: 891000 722.603 96.1076 273.496 100.197 465.224 148.29 284.154 148.967 -1185.13 TIMING: 891000 CPU: 20704.6, 0.0231036/step Wall: 20704.6, 0.0231036/step, 32.7878 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 891000 6328.2145 12329.0273 5103.1459 259.6631 -113283.3513 1148.6239 2.0510 0.0000 35112.7960 -52999.8296 307.6365 -88112.6256 -52817.3744 308.6132 -12095.4059 -183.6035 455908.8895 -0.9221 0.8997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 891000 WRITING COORDINATES TO DCD FILE AT STEP 891000 WRITING COORDINATES TO RESTART FILE AT STEP 891000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 891000 FINISHED WRITING RESTART VELOCITIES SMD 891100 -10.2396 -10.9768 1.09809 0 0 -321.763 PRESSURE: 891100 -11243.3 183.142 132.54 183.142 -11333.3 -114.284 135.396 -109.584 -13318.2 GPRESSURE: 891100 993.654 162.135 263.261 163.357 823.475 4.09033 28.1306 9.76707 -1280.63 PRESSAVG: 891100 638.069 46.2775 146.743 46.2775 603.582 156.45 151.505 162.085 -1255.75 GPRESSAVG: 891100 642.418 52.5591 150.504 62.8765 599.655 158.357 152.227 164.712 -1248.5 ENERGY: 891100 6337.5184 12335.8416 5023.7093 267.7934 -113426.5529 1377.8089 2.3333 0.0000 34983.5391 -53098.0089 306.5040 -88081.5480 -52920.9811 307.9861 -11964.9233 178.8327 455685.7464 -4.6995 -2.1429 SMD 891200 -10.0607 -11.2493 1.56605 0 0 -354.346 PRESSURE: 891200 -11222.5 422.373 336.443 422.373 -11579.4 -52.0013 337.704 -49.4668 -13936.4 GPRESSURE: 891200 675.208 176.267 27.0871 243.279 585.909 98.3944 49.6108 -71.6357 -1692.67 PRESSAVG: 891200 614.87 6.46302 80.2232 6.46302 632.959 -3.06251 83.7233 -0.259486 -1250.52 GPRESSAVG: 891200 614.465 12.8722 80.5152 5.70646 631.969 0.772824 86.5802 2.67032 -1256.77 ENERGY: 891200 6369.6946 12375.8809 5064.7373 263.5429 -113432.9179 1034.6439 1.7696 0.0000 35237.0956 -53085.5530 308.7255 -88322.6487 -52910.1949 309.4807 -12246.1286 -143.8495 455679.7207 -0.8958 -3.4463 SMD 891300 -10.5979 -11.1083 1.25961 0 0 -333.125 PRESSURE: 891300 -11461.7 428.305 386.135 428.305 -11272.6 86.9691 386.01 85.9521 -13235.6 GPRESSURE: 891300 543.637 342.91 103.953 311.571 590.247 251.821 117.896 -103.178 -1027.46 PRESSAVG: 891300 556.925 59.8836 97.8968 59.8836 553.146 49.579 95.1871 49.2034 -1082.13 GPRESSAVG: 891300 558.019 41.4912 89.7185 50.5642 553.007 44.151 99.4096 60.2749 -1080.72 ENERGY: 891300 6390.5801 12409.6601 5067.2138 251.7791 -113252.5577 960.4627 1.1933 0.0000 35134.1943 -53037.4744 307.8240 -88171.6686 -52853.8380 309.0847 -11989.9358 35.4739 456732.8467 9.3146 10.1030 SMD 891400 -10.6384 -11.223 0.917785 0 0 -309.445 PRESSURE: 891400 -11285.6 121.644 262.595 121.644 -11627.9 -301.256 260.273 -307.45 -13009.2 GPRESSURE: 891400 920.178 186.802 -11.2246 346.149 714.543 -85.3475 106.428 -160.102 -938.744 PRESSAVG: 891400 783.57 7.01808 87.3571 7.01808 466.453 -22.8594 87.2374 -22.4892 -1193.76 GPRESSAVG: 891400 780.555 15.3311 94.1529 10.4535 472.95 -13.1976 83.3651 -29.9465 -1197.77 ENERGY: 891400 6340.7587 12469.6750 5064.3250 242.9820 -113708.5240 1371.4153 0.4250 0.0000 35196.4803 -53022.4628 308.3697 -88218.9431 -52847.4280 308.5952 -11974.2172 231.9924 456083.2000 18.7548 18.5780 SMD 891500 -10.1294 -11.3377 1.00176 0 0 -315.348 PRESSURE: 891500 -10829.3 76.5261 152.414 76.5261 -11645.7 47.4989 158.456 43.9299 -13491.6 GPRESSURE: 891500 1429.79 211.088 48.3825 243.551 614.976 85.2909 15.8983 72.6061 -1318.07 PRESSAVG: 891500 725.583 -52.6395 32.1247 -52.6395 594.209 56.0947 33.5236 52.0704 -1294 GPRESSAVG: 891500 726.459 -44.4976 41.6398 -50.4708 598.03 52.4073 29.5122 55.3383 -1293.39 ENERGY: 891500 6418.9758 12307.2081 5003.0099 248.4612 -113505.3748 1265.0879 0.8305 0.0000 35179.2977 -53082.5036 308.2191 -88261.8013 -52893.7200 309.1475 -11988.8902 242.2327 456278.3903 8.5985 10.3655 SMD 891600 -10.211 -10.8776 1.24023 0 0 -331.987 PRESSURE: 891600 -11118.5 -219.388 -165.165 -219.388 -11936.7 -258.141 -155.28 -258.936 -13042 GPRESSURE: 891600 1217.25 -127.878 -173.501 20.9959 324.038 19.7925 -96.5573 -339.546 -993.207 PRESSAVG: 891600 873.814 -15.5244 46.1351 -15.5244 478.559 47.0683 56.9373 45.0907 -1287.02 GPRESSAVG: 891600 870.068 -20.9915 36.2021 -17.0613 473.446 43.2836 69.7036 32.569 -1279.58 ENERGY: 891600 6443.4690 12202.3269 5051.7063 245.9459 -113753.3136 1375.1472 1.7411 0.0000 35367.5348 -53065.4424 309.8683 -88432.9772 -52874.8146 309.4959 -12032.3940 182.6927 455595.6472 21.7859 21.3116 SMD 891700 -10.5964 -11.2659 1.50666 0 0 -350.568 PRESSURE: 891700 -11640.3 -312.645 268.081 -312.645 -11179.4 102.459 281.073 97.9027 -13357.7 GPRESSURE: 891700 649.682 -55.8555 248.731 -101.54 756.753 -106.366 254.748 73.9401 -1452.13 PRESSAVG: 891700 861.84 -58.9939 54.1699 -58.9939 447.485 -47.599 66.6537 -49.5808 -1325.67 GPRESSAVG: 891700 867.359 -56.1545 46.8527 -65.9226 448.176 -49.4093 57.5146 -48.8642 -1330.72 ENERGY: 891700 6297.2041 12400.2396 5078.2399 245.0250 -113863.8867 1330.3970 1.1199 0.0000 35385.5183 -53126.1428 310.0259 -88511.6611 -52937.6339 309.5943 -12059.1608 -15.2300 455008.2165 -5.4475 -5.0604 SMD 891800 -10.3212 -11.5353 1.76939 0 0 -368.891 PRESSURE: 891800 -11853.7 -403.461 -79.4869 -403.461 -11821.6 -29.7689 -65.9824 -35.2843 -13883.2 GPRESSURE: 891800 607.892 -167.883 147.769 -146.015 269.737 -92.6919 53.9866 26.6285 -1673.99 PRESSAVG: 891800 854.344 -68.9642 115.362 -68.9642 516.322 40.4968 129.575 35.6613 -1337.75 GPRESSAVG: 891800 854.832 -62.1769 126.065 -58.6528 513.943 48.6201 133.628 44.1812 -1340.35 ENERGY: 891800 6450.2342 12395.6721 5093.7498 256.3829 -113475.1774 1011.4338 1.9165 0.0000 35123.7478 -53142.0404 307.7324 -88265.7881 -52953.9807 309.1352 -12519.4696 -265.4525 455902.0219 10.9720 9.4757 SMD 891900 -10.2102 -11.4294 1.97358 0 0 -383.147 PRESSURE: 891900 -11779.6 -112.044 43.1239 -112.044 -11688.2 -165.31 60.4914 -175.045 -13393.4 GPRESSURE: 891900 771.618 0.550556 39.9777 -27.4103 570.125 -121.727 -86.7674 -229.443 -1372.78 PRESSAVG: 891900 813.221 -130.891 47.66 -130.891 471.103 -39.3249 61.0883 -50.7842 -1269.57 GPRESSAVG: 891900 811.401 -141.33 53.3369 -130.429 471.294 -53.1293 56.3987 -49.3971 -1262.76 ENERGY: 891900 6357.1256 12277.9762 5078.9525 254.9588 -113114.2819 983.1862 2.1161 0.0000 35150.0105 -53009.9561 307.9625 -88159.9666 -52819.0296 308.6086 -12287.0675 -10.3453 456823.5796 4.9184 6.6462 SMD 892000 -10.2277 -10.8623 1.30653 0 0 -336.871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 892000 -11637.1 -487.113 387.445 -487.113 -11325.3 -43.5202 399.14 -44.0827 -13349.5 GPRESSURE: 892000 521.72 -224.95 272.779 -247.874 463.238 -169.246 221.343 -192.437 -1302.51 PRESSAVG: 892000 703.098 -79.6427 184.113 -79.6427 594.72 36.6928 193.672 32.2846 -1206.42 GPRESSAVG: 892000 694.485 -80.1326 181.866 -86.9012 593.483 45.9649 194.557 24.7845 -1212.16 TIMING: 892000 CPU: 20727.9, 0.023278/step Wall: 20727.9, 0.023278/step, 33.0289 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 892000 6340.9340 12340.0386 5004.1610 232.0664 -113373.4741 1229.1273 1.8239 0.0000 35389.1187 -52836.2042 310.0574 -88225.3229 -52655.8224 309.1953 -12103.9891 -105.8497 456359.0523 30.4650 25.2683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 892000 WRITING COORDINATES TO DCD FILE AT STEP 892000 WRITING COORDINATES TO RESTART FILE AT STEP 892000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 892000 FINISHED WRITING RESTART VELOCITIES SMD 892100 -10.5619 -11.0557 1.51876 0 0 -351.686 PRESSURE: 892100 -10915.1 -35.2709 388.745 -35.2709 -11553.8 31.0539 398.609 30.5719 -13597.8 GPRESSURE: 892100 1107.45 137.972 339.505 212.528 662.919 24.8561 397.391 186.944 -1316.1 PRESSAVG: 892100 698.019 -10.8579 158.417 -10.8579 626.909 -28.2528 169.292 -28.7749 -1277.49 GPRESSAVG: 892100 703.525 -8.21734 160.725 -3.17345 633.165 -30.0695 160.161 -27.5813 -1282.27 ENERGY: 892100 6398.2807 12325.0909 5037.0329 272.5390 -113501.5929 1242.8906 0.9482 0.0000 35424.7141 -52800.0965 310.3693 -88224.8106 -52615.5362 310.2608 -12022.2541 151.4232 456434.1528 15.8116 18.1403 SMD 892200 -10.0731 -11.4439 1.43685 0 0 -346.064 PRESSURE: 892200 -11340.7 -114.365 137.619 -114.365 -12218.5 -389.199 163.367 -408.316 -13454.3 GPRESSURE: 892200 694.396 112.906 122.278 -26.1208 348.049 -257.208 89.1903 -200.979 -1230.26 PRESSAVG: 892200 664.771 15.4937 123.224 15.4937 510.434 75.0242 140.28 70.3797 -1227.15 GPRESSAVG: 892200 667.842 16.6655 108.314 10.5933 506.042 83.073 157.658 68.8351 -1217.39 ENERGY: 892200 6371.6703 12335.3048 5056.4857 250.4265 -113573.5280 1108.3649 1.6196 0.0000 35581.6255 -52868.0307 311.7441 -88449.6562 -52684.8680 310.3230 -12337.8445 -62.6057 455611.8553 -17.3143 -14.5030 LDB: ============= START OF LOAD BALANCING ============== 20776.9 LDB: ============== END OF LOAD BALANCING =============== 20776.9 SMD 892300 -10.6471 -11.3573 1.44167 0 0 -346.469 PRESSURE: 892300 -11294.5 -6.00354 209.373 -6.00354 -11922.5 99.43 223.444 99.5243 -13250.2 GPRESSURE: 892300 801.163 96.8896 159.013 220.829 368.313 63.7539 329.569 -94.0246 -1208.09 PRESSAVG: 892300 715.809 88.2965 169.12 88.2965 632.143 53.9145 187.07 44.9363 -1336.36 GPRESSAVG: 892300 709.205 75.7358 183.679 93.6782 626.932 34.2768 187.461 48.3386 -1331.69 ENERGY: 892300 6470.3395 12311.1335 5122.0495 261.4412 -113664.0792 1327.2045 2.0943 0.0000 35305.8489 -52863.9677 309.3279 -88169.8166 -52687.4340 310.5113 -12155.7463 -12.8727 455659.5547 3.8638 1.4816 LDB: ============= START OF LOAD BALANCING ============== 20779.2 LDB: TIME 20779.2 LOAD: AVG 1.54115 MAX 1.59109 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25796 LDB: TIME 20779.2 LOAD: AVG 1.54115 MAX 1.59109 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25796 LDB: ============== END OF LOAD BALANCING =============== 20779.2 SMD 892400 -10.4206 -11.5718 1.36275 0 0 -341.055 PRESSURE: 892400 -11976 180 17.4882 180 -11551.4 166.599 36.4439 172.322 -13459.5 GPRESSURE: 892400 452.681 178.192 69.9899 129.464 635.11 155.639 97.7576 103.385 -1268.31 PRESSAVG: 892400 713.388 43.8524 56.3373 43.8524 603.218 85.2266 71.425 84.3217 -1262.65 GPRESSAVG: 892400 718.625 53.5457 46.4448 45.7344 597.875 91.9981 60.6683 87.7462 -1265.64 ENERGY: 892400 6452.2712 12401.5652 5127.1358 255.8121 -113612.2015 1233.4494 2.3230 0.0000 35272.6932 -52866.9515 309.0374 -88139.6448 -52681.8102 310.3502 -12328.9636 -60.1727 456884.8328 17.9843 16.9547 SMD 892500 -10.5121 -11.5949 1.28251 0 0 -335.549 PRESSURE: 892500 -11468.9 129.941 181.455 129.941 -11907.6 75.0595 192.769 71.962 -12455.6 GPRESSURE: 892500 693.527 231.456 19.3146 42.7046 326.525 43.9191 206.422 -73.7396 -365.201 PRESSAVG: 892500 621.327 132.147 125.961 132.147 526.149 64.9623 148.32 58.0426 -1234.49 GPRESSAVG: 892500 624.825 123.992 129.663 117.306 535.203 72.0275 150.448 54.6185 -1236.2 ENERGY: 892500 6298.3440 12411.8671 5100.8718 269.4324 -113485.0072 1263.2882 1.8558 0.0000 35235.6098 -52903.7381 308.7125 -88139.3479 -52713.5553 309.6857 -11944.0361 218.2835 456123.1465 -29.0064 -25.3920 SMD 892600 -10.2633 -11.475 1.55527 0 0 -354.57 PRESSURE: 892600 -11357.7 -283.415 209.711 -283.415 -11655.8 492.997 230.972 493.39 -12721.8 GPRESSURE: 892600 896.502 -229.736 110.669 -227.339 433.265 171.922 72.2005 301.556 -780.682 PRESSAVG: 892600 691.244 77.0535 115.435 77.0535 535.751 -43.5428 133.813 -44.7826 -1217.04 GPRESSAVG: 892600 691.991 87.2894 117.98 87.0496 523.659 -39.5549 139.445 -45.3905 -1216.83 ENERGY: 892600 6353.3791 12446.4899 5044.6441 258.0911 -113532.1629 1311.9475 2.6832 0.0000 35172.3899 -52942.5381 308.1586 -88114.9280 -52763.4783 309.3841 -11911.7639 183.0283 456117.7836 3.3199 -0.3953 SMD 892700 -10.2571 -11.4144 1.39609 0 0 -343.58 PRESSURE: 892700 -12048.5 -171.818 60.7231 -171.818 -11685.4 -186.511 74.5048 -186.925 -13193.9 GPRESSURE: 892700 548.457 -162.56 -39.42 45.8389 607.523 -217.906 82.2961 -132.536 -921.619 PRESSAVG: 892700 550.818 30.8002 89.4518 30.8002 587.42 -103.969 110.247 -104.99 -1089.56 GPRESSAVG: 892700 552.999 42.0365 91.4984 28.549 600.161 -107.515 106.483 -99.8671 -1086.76 ENERGY: 892700 6428.2595 12333.0240 5124.0624 259.5455 -113680.2786 1350.0771 2.2133 0.0000 35259.9624 -52923.1344 308.9259 -88183.0968 -52735.2293 309.4115 -12309.2611 78.1207 456855.7124 16.2265 22.1331 SMD 892800 -10.3115 -11.3968 1.58058 0 0 -356.468 PRESSURE: 892800 -11045.1 290.422 262.016 290.422 -11613.1 322.597 268.107 306.694 -12922.5 GPRESSURE: 892800 1231.45 168.743 257.089 337.449 787.276 159.172 289.432 285.036 -743.721 PRESSAVG: 892800 664.014 -0.654592 138.149 -0.654592 418.512 15.7365 151.629 2.45838 -1140.3 GPRESSAVG: 892800 657.304 -20.1542 125.656 -5.91905 421.893 14.3695 165.684 -0.558499 -1138.41 ENERGY: 892800 6388.9464 12321.4643 5061.9809 254.2274 -113724.7139 1665.8923 2.1177 0.0000 35178.4983 -52851.5866 308.2121 -88030.0849 -52671.0187 309.3816 -11860.2113 425.0002 457031.0670 -19.2569 -19.7389 SMD 892900 -10.3444 -11.6458 1.35888 0 0 -341.134 PRESSURE: 892900 -11617.4 305.211 123.01 305.211 -11985.6 18.4696 132.311 -1.4475 -13445.1 GPRESSURE: 892900 531.778 120.545 174.455 178.737 533.812 153.631 288.713 125.847 -1237.52 PRESSAVG: 892900 662.681 58.4075 175.04 58.4075 425.694 23.0744 179.833 4.07029 -981.701 GPRESSAVG: 892900 656.838 63.2954 187.619 65.456 418.184 30.433 172.131 3.50368 -988.74 ENERGY: 892900 6311.9532 12329.5685 5068.9883 244.4998 -113481.5268 1362.6929 2.7078 0.0000 35321.1229 -52839.9933 309.4617 -88161.1162 -52642.1839 310.0423 -12349.3683 -57.3087 456897.6673 35.5581 28.7603 SMD 893000 -10.2779 -11.4611 1.61763 0 0 -359.181 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 893000 -11420.8 141.921 626.197 141.921 -11839.9 -470.931 622.436 -478.67 -13754.3 GPRESSURE: 893000 821.546 81.5737 533.033 86.8254 571.763 -343.646 374.646 -369.006 -1601.28 PRESSAVG: 893000 616.33 78.8627 159.223 78.8627 460.828 -5.79207 167.265 -20.59 -1138.34 GPRESSAVG: 893000 618.118 84.6463 165.011 83.1052 463.115 -13.1772 162.748 -19.3039 -1131.6 TIMING: 893000 CPU: 20751, 0.0231518/step Wall: 20751, 0.0231518/step, 32.8434 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 893000 6404.7903 12317.9591 5080.0051 256.1702 -113503.1960 1385.4744 3.5266 0.0000 35191.5934 -52863.6770 308.3269 -88055.2704 -52672.1503 309.5913 -12338.3325 -69.3243 456446.2187 -20.3930 -16.7887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 893000 WRITING COORDINATES TO DCD FILE AT STEP 893000 WRITING COORDINATES TO RESTART FILE AT STEP 893000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 893000 FINISHED WRITING RESTART VELOCITIES SMD 893100 -10.151 -11.3295 1.65094 0 0 -361.565 PRESSURE: 893100 -10930.6 291.212 714.075 291.212 -11435 -448.795 705.968 -459.04 -13347 GPRESSURE: 893100 826.866 77.0516 376.321 171.292 620.108 -169.454 292.32 -329.95 -1406.61 PRESSAVG: 893100 688.65 5.72548 134.205 5.72548 405.312 5.45591 130.338 -5.75302 -1154.38 GPRESSAVG: 893100 685.737 8.73293 128.243 -5.79439 398.252 7.16468 129.898 -4.77571 -1158.64 ENERGY: 893100 6344.6019 12255.0667 5044.5173 248.5825 -113226.8679 1001.1431 3.7045 0.0000 35542.2011 -52787.0509 311.3987 -88329.2520 -52599.5609 309.6535 -11904.1916 13.4541 457017.5721 -20.1409 -24.8849 SMD 893200 -10.4546 -11.5534 1.45119 0 0 -347.755 PRESSURE: 893200 -11306.2 -135.842 271.639 -135.842 -11716.5 -59.971 264.53 -64.7795 -13505.3 GPRESSURE: 893200 604.651 -14.7599 156.638 -53.2159 432.217 49.6055 -44.4997 -155.427 -1306.38 PRESSAVG: 893200 601.852 4.31907 166.184 4.31907 437.166 -66.4487 157.133 -74.4364 -1073.43 GPRESSAVG: 893200 601.019 -2.28043 162.06 12.2187 437.97 -69.554 153.177 -68.1505 -1070.89 ENERGY: 893200 6395.1826 12225.6482 5049.5176 258.9599 -113177.7877 1142.2390 2.7180 0.0000 35283.5926 -52819.9298 309.1329 -88103.5224 -52632.9431 309.9207 -12175.9994 -89.8380 457347.7081 -11.4710 -10.6324 SMD 893300 -10.1016 -11.2899 1.4114 0 0 -345.061 PRESSURE: 893300 -11915.6 453.607 -16.5332 453.607 -11475 155.023 -15.586 157.356 -13274.1 GPRESSURE: 893300 267.381 335.461 -100.795 290.687 375.437 53.9098 -160.228 166.987 -1225.53 PRESSAVG: 893300 569.682 96.0735 120.375 96.0735 455.621 -69.6078 115.508 -74.4539 -1108.57 GPRESSAVG: 893300 573.201 99.6316 123.617 90.8926 465.824 -66.7482 121.271 -96.0056 -1110.66 ENERGY: 893300 6422.8046 12240.3356 5037.0556 232.2303 -113238.2938 1154.6615 2.5625 0.0000 35438.4627 -52710.1810 310.4898 -88148.6437 -52519.6936 310.1953 -12221.5517 -194.2379 457720.5229 -27.7548 -23.8790 SMD 893400 -10.2507 -11.4616 1.47997 0 0 -349.894 PRESSURE: 893400 -10721.6 -147.921 213.272 -147.921 -10961.7 62.252 217.015 71.9043 -12920.9 GPRESSURE: 893400 1401.46 -211.157 134.88 -321.322 907.961 -58.2955 39.5975 -57.2611 -696.07 PRESSAVG: 893400 606.557 -4.79039 133.673 -4.79039 475.644 -87.4959 136.111 -77.7506 -1075.3 GPRESSAVG: 893400 609.588 -18.2857 142.18 1.55321 472.014 -87.0588 134.954 -57.3991 -1081.21 ENERGY: 893400 6466.1172 12198.5088 5034.0749 255.2049 -113560.5108 1561.6729 3.3573 0.0000 35261.0168 -52780.5580 308.9351 -88041.5748 -52593.3278 310.5250 -11534.7471 537.7845 456018.6075 2.3012 0.1316 SMD 893500 -10.2253 -11.4271 1.12791 0 0 -325.503 PRESSURE: 893500 -11601.3 288.652 89.1697 288.652 -11572.1 -296.425 90.4082 -284.781 -13707.3 GPRESSURE: 893500 726.098 76.6849 226.793 173.073 511.11 -290.511 -54.8085 -233.052 -1450.74 PRESSAVG: 893500 696.091 52.9767 63.8183 52.9767 508.12 -11.6213 66.3504 2.27978 -1179.24 GPRESSAVG: 893500 692.64 63.7402 61.6912 44.4275 513.523 -18.4893 65.7212 4.92867 -1176.98 ENERGY: 893500 6391.3165 12366.2780 4999.8221 243.3418 -113320.3763 1135.5850 2.4420 0.0000 35340.1034 -52841.4875 309.6280 -88181.5909 -52659.6816 309.3063 -12293.6096 -71.1783 456454.3406 8.3236 9.7281 SMD 893600 -10.6466 -11.0971 1.32582 0 0 -339.323 PRESSURE: 893600 -11369.8 -108.362 66.8351 -108.362 -11266 -137.926 70.2875 -129.384 -13604.8 GPRESSURE: 893600 751.86 30.0906 -148.775 -161.768 916.675 -107.49 31.5743 -0.40789 -1090.17 PRESSAVG: 893600 730.338 38.7762 85.1804 38.7762 560.413 -132.605 85.4476 -121.741 -1338.29 GPRESSAVG: 893600 732.037 45.709 72.2347 44.3103 554.919 -128.95 90.0859 -130.276 -1332.53 ENERGY: 893600 6438.2404 12317.4444 5021.8352 252.6631 -113605.9834 1487.2324 1.2510 0.0000 35229.8391 -52857.4778 308.6619 -88087.3169 -52667.5850 309.5711 -12080.1873 192.7898 456006.5787 -15.8453 -15.1925 SMD 893700 -10.4812 -11.1933 1.39553 0 0 -344.236 PRESSURE: 893700 -11180.7 67.73 186.586 67.73 -11242.8 -201.385 189.531 -186.291 -13005.7 GPRESSURE: 893700 879.165 133.12 25.1492 54.3352 850.259 -119.879 -48.4727 -15.8152 -966.31 PRESSAVG: 893700 706.289 -15.7501 34.4149 -15.7501 651.769 -140.135 38.8643 -130.345 -1273.19 GPRESSAVG: 893700 707.628 -29.4945 31.1049 -9.87809 645.937 -131.295 36.1104 -134.116 -1281.02 ENERGY: 893700 6389.1196 12281.2050 5018.2428 260.7590 -113174.0542 1207.7207 0.8743 0.0000 35172.0389 -52844.0939 308.1555 -88016.1328 -52652.0868 310.0424 -11809.7354 254.3716 456028.2640 28.2876 24.1828 SMD 893800 -10.1167 -11.2427 1.93069 0 0 -381.488 PRESSURE: 893800 -11970.3 -197.059 306.905 -197.059 -11725.9 -296.749 304.299 -281.85 -13582.4 GPRESSURE: 893800 436.052 -239.704 259.547 4.25516 526.504 -61.9719 43.0554 -212.942 -1535.18 PRESSAVG: 893800 689.113 -66.4292 24.7938 -66.4292 543.886 -33.489 24.6036 -17.0819 -1289.79 GPRESSAVG: 893800 679.934 -49.9193 26.5023 -69.9604 548.443 -44.6582 25.3126 -2.66289 -1282.05 ENERGY: 893800 6441.0348 12316.9146 5078.3876 251.4330 -113533.7270 1308.3243 2.0579 0.0000 35313.3819 -52822.1929 309.3939 -88135.5747 -52636.9637 309.4896 -12426.1913 -190.8737 455514.5289 -18.9317 -17.8898 SMD 893900 -10.2556 -11.283 1.86538 0 0 -377.019 PRESSURE: 893900 -11651.3 -251.866 84.2158 -251.866 -10682.7 -104.564 78.238 -92.7088 -13087.4 GPRESSURE: 893900 710.162 -350.547 42.2795 -103.535 1100.55 -79.307 38.6145 -66.4935 -930.03 PRESSAVG: 893900 673.973 -103.229 10.4964 -103.229 517.588 -102.534 6.94364 -90.0528 -1103.54 GPRESSAVG: 893900 681.403 -101.593 19.2695 -111.206 511.249 -103.807 13.2806 -116.012 -1100.31 ENERGY: 893900 6480.8051 12307.2926 5088.8569 249.2062 -113407.4984 1144.7614 2.1609 0.0000 35362.9567 -52771.4585 309.8282 -88134.4152 -52583.8951 310.4461 -11807.1213 293.5613 456168.9852 29.3400 30.7821 SMD 894000 -10.4193 -11.2799 1.68838 0 0 -364.791 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 894000 WRITING COORDINATES TO RESTART FILE AT STEP 894000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 894000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 894000 -11682.2 50.377 -289.91 50.377 -11421.4 -497.17 -282.967 -497.798 -13300.7 GPRESSURE: 894000 593.582 198.803 -93.1535 127.484 160.422 -384.901 -192.757 -366.106 -1413.7 PRESSAVG: 894000 673.917 -109.771 -7.45972 -109.771 525.464 -199.309 -6.3611 -195.307 -1127.68 GPRESSAVG: 894000 682.921 -121.36 -5.84796 -111.831 530.927 -192.854 -3.49855 -186.252 -1134.32 TIMING: 894000 CPU: 20774.2, 0.0231873/step Wall: 20774.2, 0.0231873/step, 32.8873 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 894000 6492.4314 12296.7848 5003.9244 248.5385 -113208.6140 1044.4822 1.6044 0.0000 35343.2507 -52777.5977 309.6556 -88120.8485 -52595.3736 309.8768 -12134.7575 -219.8988 457503.0402 23.9010 26.5098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 894000 SMD 894100 -10.4605 -11.1577 1.24617 0 0 -334.136 PRESSURE: 894100 -11550.7 -150.872 -193.071 -150.872 -11579.8 -259.091 -178.742 -255.874 -13777.2 GPRESSURE: 894100 705.045 -192.842 -77.9177 47.4711 277.439 -191.466 -101.594 -18.857 -1430.88 PRESSAVG: 894100 668.023 -114.112 -25.7734 -114.112 574.734 -41.3995 -14.0435 -41.6852 -1300.85 GPRESSAVG: 894100 669.701 -113.977 -38.4583 -109.101 574.109 -37.1875 -11.9477 -32.0459 -1301.96 ENERGY: 894100 6483.5835 12250.1776 5113.7066 262.1774 -113308.7473 1349.9708 1.1291 0.0000 35016.5493 -52831.4531 306.7932 -87848.0024 -52644.5460 309.8469 -12302.5571 -149.4664 457337.1569 -19.3656 -19.3822 SMD 894200 -10.4535 -11.3217 1.3733 0 0 -343.038 PRESSURE: 894200 -10845.2 -303.048 -14.3519 -303.048 -11198.2 -147.486 -7.57281 -134.989 -13440.2 GPRESSURE: 894200 1122.57 -190.593 350.198 -228.563 952.587 -27.4231 71.6399 -13.2925 -1208.76 PRESSAVG: 894200 696.107 -168.233 -0.436774 -168.233 507.654 -5.3242 11.8581 1.77597 -1250.32 GPRESSAVG: 894200 681.789 -164.485 15.3882 -162.914 511.879 -9.3004 -4.18655 2.13425 -1240.1 ENERGY: 894200 6360.3602 12240.6784 5035.0595 254.0189 -113545.6329 1364.0726 1.6534 0.0000 35409.9871 -52879.8029 310.2403 -88289.7900 -52691.0378 309.8369 -11827.8674 288.7996 456522.9448 -15.5204 -15.4789 SMD 894300 -10.2357 -11.5406 1.15325 0 0 -327.819 PRESSURE: 894300 -12019 -284.262 -100.409 -284.262 -11831.2 -226.093 -79.9981 -224.176 -13789.6 GPRESSURE: 894300 118.461 -99.3467 -87.5019 -49.7328 282.756 -227.461 85.046 60.7463 -1759.4 PRESSAVG: 894300 781.415 -114.487 -26.3732 -114.487 533.942 -181.604 -14.3389 -174.171 -1318.61 GPRESSAVG: 894300 789.759 -113.807 -28.9052 -119.024 536.907 -173.365 -7.57891 -176.353 -1334.48 ENERGY: 894300 6336.6333 12263.0954 5112.2036 232.3750 -113317.9356 916.8237 2.1633 0.0000 35573.8694 -52880.7718 311.6761 -88454.6412 -52684.6763 309.8697 -12546.6108 -452.7267 457068.8817 -1.0829 -2.6062 SMD 894400 -10.4084 -11.6484 1.37363 0 0 -343.201 PRESSURE: 894400 -11729.7 35.0542 -35.7301 35.0542 -11944.8 -398.429 -18.8396 -400.136 -13902.7 GPRESSURE: 894400 847.674 -6.69431 -4.13571 -10.5331 389.153 -276.71 184.118 -315.423 -1647.57 PRESSAVG: 894400 623.608 -20.1391 89.853 -20.1391 571.824 -106.854 104.025 -104.691 -1308.81 GPRESSAVG: 894400 633.067 -20.8462 90.6469 -12.9794 565.992 -110.674 99.4593 -102.058 -1309.47 ENERGY: 894400 6497.9831 12283.3224 5122.6019 237.7075 -113324.4869 1127.6928 2.3735 0.0000 35210.7469 -52842.0589 308.4947 -88052.8058 -52657.7012 310.1799 -12525.7388 -136.9152 456407.6172 -37.7910 -36.8026 SMD 894500 -10.3509 -11.4906 1.29192 0 0 -337.593 PRESSURE: 894500 -11583.6 77.9258 -273.451 77.9258 -11867.5 -71.1555 -273.783 -56.037 -13506 GPRESSURE: 894500 794.412 -91.1235 -264.082 -80.775 691.729 -198.812 -57.8013 -20.8119 -1268.61 PRESSAVG: 894500 775.693 39.4376 -107.518 39.4376 509.268 -94.5266 -97.5249 -88.1281 -1275.92 GPRESSAVG: 894500 764.36 45.0736 -110.866 23.9988 509.837 -104.374 -92.5313 -93.2708 -1267.5 ENERGY: 894500 6465.0332 12202.3372 5070.6073 243.5969 -113628.3934 1329.2167 3.2565 0.0000 35497.7172 -52816.6284 311.0089 -88314.3456 -52625.8441 310.5582 -12319.0034 72.5087 456328.2364 3.0123 2.2326 SMD 894600 -10.3475 -11.3886 1.53513 0 0 -354.561 PRESSURE: 894600 -11384.8 35.6205 -327.485 35.6205 -11939 -283.947 -323.547 -268.204 -13367.3 GPRESSURE: 894600 764.225 164.647 -95.7936 -19.6463 509.957 -37.8157 -88.7591 -154.746 -1234.85 PRESSAVG: 894600 631.627 -25.9781 55.6895 -25.9781 624.889 -96.6174 59.1274 -84.3711 -1308.05 GPRESSAVG: 894600 629.154 -39.8505 56.8534 -15.7714 629.344 -100.067 57.371 -77.1925 -1320.3 ENERGY: 894600 6407.5692 12302.2803 5099.2777 251.6412 -113780.6933 1371.6117 2.9162 0.0000 35506.0673 -52839.3297 311.0821 -88345.3970 -52648.3290 310.5326 -12230.3508 13.1093 456827.6227 -17.1789 -20.6000 SMD 894700 -10.2075 -11.5392 1.67263 0 0 -364.183 PRESSURE: 894700 -11091.7 114.981 14.7443 114.981 -11591.6 203.954 24.5042 206.095 -13249.6 GPRESSURE: 894700 1001.89 -182.991 -54.8303 22.7009 787.714 156.858 86.2294 12.9711 -922.31 PRESSAVG: 894700 638.09 -100.266 -70.7701 -100.266 587.651 -4.5978 -66.5863 4.8615 -1292.6 GPRESSAVG: 894700 638.502 -94.311 -81.1043 -98.4679 581.856 5.30984 -60.5021 -9.72205 -1276.65 ENERGY: 894700 6442.1124 12255.6640 5134.4832 239.3750 -113515.2303 1403.0203 2.9551 0.0000 35233.2852 -52804.3351 308.6921 -88037.6203 -52621.0976 310.0559 -11977.6379 289.0974 456719.4446 -22.2864 -18.7654 SMD 894800 -10.3897 -11.417 1.56833 0 0 -357.006 PRESSURE: 894800 -11800.6 203.432 -298.419 203.432 -11826.5 30.722 -295.865 42.5125 -13122.9 GPRESSURE: 894800 30.1614 -33.0035 -246.675 -15.8511 441.043 -237.042 -135.969 -165.75 -1316.37 PRESSAVG: 894800 613.201 18.653 -8.50025 18.653 553.232 -94.3265 -4.39028 -85.8525 -1211.02 GPRESSAVG: 894800 621.929 27.4034 -1.5835 17.1721 551.127 -96.8724 -10.7983 -82.0759 -1214.1 ENERGY: 894800 6501.2778 12276.7483 5034.4610 244.7868 -113487.3335 1355.6216 2.7784 0.0000 35360.8654 -52710.7941 309.8099 -88071.6595 -52531.6660 309.2382 -12250.0183 -281.7225 456383.2580 -14.8616 -13.6817 SMD 894900 -10.3796 -11.3939 1.5405 0 0 -355.142 PRESSURE: 894900 -11361.7 248.878 203.551 248.878 -11702.6 -45.0005 197.5 -26.2805 -13109.8 GPRESSURE: 894900 514.76 313.089 72.8108 -57.2344 597.603 -227.564 216.271 -250.33 -1355.15 PRESSAVG: 894900 644.518 88.0105 5.8028 88.0105 542.285 -136.593 6.32401 -120.96 -1227.56 GPRESSAVG: 894900 641.237 74.8788 16.3273 87.8009 551.234 -140.075 -2.53094 -116.525 -1233.31 ENERGY: 894900 6442.4509 12246.8905 5097.7613 245.2380 -113239.1157 1121.2122 4.4262 0.0000 35441.1012 -52640.0354 310.5129 -88081.1366 -52449.8105 310.6804 -12058.0449 -80.9277 456421.8687 -13.5863 -13.6144 SMD 895000 -10.5796 -11.6805 1.44966 0 0 -348.9 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 895000 -11017.1 -384.103 217.519 -384.103 -11857.6 -285.333 213.509 -270.261 -13497.6 GPRESSURE: 895000 1305.42 -30.0024 -122.086 62.7343 707.417 -204.167 86.6439 -212.508 -1366.5 PRESSAVG: 895000 708.431 12.1092 97.7997 12.1092 448.384 -34.0769 93.381 -17.0336 -1172.49 GPRESSAVG: 895000 709.486 26.301 86.2068 7.46855 450.444 -25.9967 97.3458 -9.94868 -1159.64 TIMING: 895000 CPU: 20797.4, 0.0231906/step Wall: 20797.4, 0.0231906/step, 32.8856 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 895000 6349.6613 12311.5934 5054.1883 241.4142 -113491.6702 1220.4229 3.4155 0.0000 35634.5010 -52676.4737 312.2073 -88310.9747 -52486.6190 310.9572 -12124.0962 215.4453 455067.7614 -5.2234 0.0974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 895000 WRITING COORDINATES TO DCD FILE AT STEP 895000 WRITING COORDINATES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART VELOCITIES SMD 895100 -10.3636 -11.2803 1.2268 0 0 -333.485 PRESSURE: 895100 -11643.7 -496.11 801.481 -496.11 -12255 -136.279 795.795 -121.866 -14033.6 GPRESSURE: 895100 610.501 -92.5779 345.687 -44.772 317.981 -172.967 279.392 -71.6416 -1655.5 PRESSAVG: 895100 830.207 -8.83366 61.2854 -8.83366 459.973 3.90444 55.3331 15.7289 -1258.87 GPRESSAVG: 895100 830.943 -13.6415 64.7468 -5.33976 449.2 -0.980087 60.4298 15.8753 -1257.26 ENERGY: 895100 6427.1557 12352.9342 5032.4383 241.8796 -113111.8647 969.3503 2.8804 0.0000 35360.4098 -52724.8165 309.8059 -88085.2262 -52533.6906 311.0882 -12644.0754 -242.3402 455620.9105 10.4380 7.6283 SMD 895200 -10.4056 -11.465 1.35264 0 0 -342.298 PRESSURE: 895200 -11861.9 333.301 290.438 333.301 -12251.5 -28.3205 277.49 -17.1903 -13686.3 GPRESSURE: 895200 359.684 413.928 -50.8575 457.408 451.467 -8.33416 114.49 -88.0507 -1441.37 PRESSAVG: 895200 746.042 9.82122 115.093 9.82122 533.114 -38.716 103.569 -28.2771 -1249.43 GPRESSAVG: 895200 742.321 11.8622 112.485 10.5444 531.571 -32.3885 102.308 -47.8393 -1256.94 ENERGY: 895200 6454.7028 12454.2465 5039.1457 265.1072 -113317.0148 1081.7937 3.6624 0.0000 35363.6899 -52654.6667 309.8347 -88018.3565 -52464.9985 310.1347 -12599.8866 -210.0737 456478.4853 9.9081 5.6501 SMD 895300 -10.3342 -11.2372 1.25251 0 0 -335.41 PRESSURE: 895300 -11689.9 -189.19 59.6222 -189.19 -11429.3 -42.6403 48.8889 -23.8163 -12915.6 GPRESSURE: 895300 501.707 28.681 42.4529 -83.8259 664.531 -224.261 127.34 -78.8816 -872.866 PRESSAVG: 895300 651.373 62.2834 -19.0335 62.2834 517.559 -4.69536 -32.0501 11.2699 -1186.81 GPRESSAVG: 895300 647.498 58.7887 -23.2706 57.1983 521.002 -8.87185 -23.2546 18.7254 -1195.81 ENERGY: 895300 6443.4293 12440.0388 5088.4577 257.5683 -113238.2658 1032.3118 3.8756 0.0000 35389.8469 -52582.7374 310.0638 -87972.5843 -52398.7724 310.0296 -12011.6148 97.7908 455727.1509 -5.9579 -9.1048 SMD 895400 -10.1893 -11.3962 1.3145 0 0 -339.787 PRESSURE: 895400 -11408.4 39.5544 217.53 39.5544 -11197.5 -70.9239 210.772 -56.6744 -13234.8 GPRESSURE: 895400 904.713 16.9676 115.657 100.373 840.206 -270.868 205.269 -196.558 -1185.16 PRESSAVG: 895400 649.843 72.0044 34.6124 72.0044 458.479 -41.7585 30.8835 -27.0555 -1128.59 GPRESSAVG: 895400 643.685 69.3703 36.2944 72.5494 466.384 -31.4059 20.9049 -23.241 -1124.87 ENERGY: 895400 6509.1453 12471.9597 5071.1225 240.3644 -113281.1330 1211.5723 2.0065 0.0000 35249.9756 -52524.9868 308.8384 -87774.9624 -52343.3669 311.5713 -11946.8877 186.5877 455864.0124 -6.7568 -4.9337 SMD 895500 -10.3949 -11.31 1.42455 0 0 -347.503 PRESSURE: 895500 -11411.7 -191.775 56.1724 -191.775 -11756.5 18.3187 50.1493 26.2766 -13065.7 GPRESSURE: 895500 571.914 -117.062 77.2785 54.057 230.766 30.137 197.042 12.9591 -1265.7 PRESSAVG: 895500 762.301 -47.0138 -8.49923 -47.0138 506.998 -16.2501 -20.8212 -4.50887 -1209.47 GPRESSAVG: 895500 759.316 -53.6854 -10.5505 -47.1541 491.808 -39.2204 -9.97616 2.62835 -1204.46 ENERGY: 895500 6536.7232 12495.3990 5079.8276 244.5740 -113100.6399 882.8950 1.0985 0.0000 35361.8515 -52498.2711 309.8185 -87860.1225 -52319.2162 311.8970 -12077.9661 -154.3395 455417.0433 19.9420 15.5565 SMD 895600 -10.3821 -11.2656 1.64166 0 0 -362.657 PRESSURE: 895600 -10276.7 132.994 284.237 132.994 -11757.5 -101.714 275.227 -103.547 -12892 GPRESSURE: 895600 1380.69 24.8378 139.904 123.752 512.651 -21.3168 325.113 -61.4632 -1079.12 PRESSAVG: 895600 768.337 35.5822 113.204 35.5822 421.963 -21.0707 109.683 -25.2791 -1253.1 GPRESSAVG: 895600 775.607 32.645 117.63 42.1871 437.247 -2.77385 109.285 -30.8165 -1258.55 ENERGY: 895600 6493.6262 12385.2188 5085.5174 280.2953 -113537.3042 1244.5442 2.6255 0.0000 35418.5892 -52626.8876 310.3157 -88045.4768 -52440.2085 311.7267 -11642.0635 271.4038 455559.3924 -20.9336 -15.2317 SMD 895700 -10.2868 -11.6342 1.54665 0 0 -356.125 PRESSURE: 895700 -10860.7 -74.602 287.992 -74.602 -11775.6 47.7368 300.327 39.4357 -13114.1 GPRESSURE: 895700 972.801 -21.8384 19.3317 -261.827 481.882 99.6844 370.228 171.093 -1087.11 PRESSAVG: 895700 730.843 -51.1972 -48.1355 -51.1972 503.249 27.9074 -50.0301 26.7747 -1158.84 GPRESSAVG: 895700 738.327 -45.6908 -45.549 -63.1682 507.797 17.3918 -64.5805 23.9143 -1154.99 ENERGY: 895700 6463.9945 12369.0475 4989.1001 250.0427 -113535.2919 1251.5577 1.9812 0.0000 35562.1719 -52647.3961 311.5736 -88209.5680 -52464.5505 311.0785 -11916.8092 122.5246 456422.8779 25.0839 30.3775 SMD 895800 -10.6619 -11.0571 1.47471 0 0 -351.196 PRESSURE: 895800 -12005.3 0.625468 19.3199 0.625468 -11875.8 116.011 25.6038 118.247 -13507.5 GPRESSURE: 895800 417.712 -31.2757 -88.8699 47.599 683.483 190.469 -14.5053 135.897 -1480.69 PRESSAVG: 895800 615.706 -8.68646 -17.8283 -8.68646 449.222 -66.2596 -10.6802 -65.0823 -1067.1 GPRESSAVG: 895800 622.047 -6.92303 -19.2755 -3.03935 444.439 -63.8277 -2.56201 -54.438 -1063.72 ENERGY: 895800 6432.8577 12355.1212 5065.1099 237.4401 -113303.6115 1236.5378 1.8101 0.0000 35248.7170 -52726.0175 308.8273 -87974.7345 -52534.8956 310.8363 -12462.8675 -126.4993 456588.6667 -0.7255 0.9223 SMD 895900 -10.2245 -11.5118 1.16901 0 0 -330.026 PRESSURE: 895900 -11711.2 13.8175 136.678 13.8175 -12136.9 142.156 154.259 132.648 -12683.8 GPRESSURE: 895900 862.923 -65.0426 90.3602 43.1908 704.123 33.4353 183.375 83.7988 -503.908 PRESSAVG: 895900 624.619 -78.841 31.131 -78.841 496.765 3.58537 39.6596 4.22756 -1124.4 GPRESSAVG: 895900 621.33 -77.5587 31.0069 -78.1865 493.349 11.7426 55.5113 5.3295 -1128.86 ENERGY: 895900 6378.6645 12351.0645 5048.0427 258.7741 -113443.7720 1291.4435 2.4780 0.0000 35539.6614 -52573.6433 311.3764 -88113.3047 -52385.5320 310.5981 -12177.2765 354.3795 455504.0900 -1.0056 -4.7254 SMD 896000 -10.7584 -11.3722 1.61165 0 0 -360.85 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 896000 -12194.9 -136.667 31.0797 -136.667 -12787.3 42.0072 38.9972 43.3657 -13772.7 GPRESSURE: 896000 42.1464 98.965 22.3689 -38.8666 -97.3459 -19.1173 -19.6075 57.517 -1612.23 PRESSAVG: 896000 622.88 -74.3586 -9.05964 -74.3586 436.639 33.4838 2.0134 31.6943 -1059.22 GPRESSAVG: 896000 617.534 -74.8858 -13.4386 -66.7677 434.049 27.4897 -16.2453 17.7806 -1064.98 TIMING: 896000 CPU: 20820.6, 0.0231755/step Wall: 20820.6, 0.0231755/step, 32.8577 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 896000 6551.2095 12313.1867 5073.2350 244.4975 -113365.3806 912.6386 2.0082 0.0000 35687.5954 -52581.0098 312.6725 -88268.6052 -52392.9118 311.6553 -12918.3108 -555.8111 456112.7919 0.0998 -4.4647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 896000 WRITING COORDINATES TO DCD FILE AT STEP 896000 WRITING COORDINATES TO RESTART FILE AT STEP 896000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 896000 FINISHED WRITING RESTART VELOCITIES SMD 896100 -10.3888 -11.4638 1.47529 0 0 -351.445 PRESSURE: 896100 -11421.3 -303.716 84.9249 -303.716 -12246.3 -161.87 84.1495 -159.818 -13425 GPRESSURE: 896100 486.605 -46.5125 33.1751 -17.779 128.145 -61.369 30.9299 -56.6001 -1435.19 PRESSAVG: 896100 692.599 35.5624 63.169 35.5624 487.447 13.2233 67.1441 11.4746 -1139.92 GPRESSAVG: 896100 688.79 43.0773 63.8684 24.2524 480.74 17.9264 71.6172 15.1093 -1138.46 ENERGY: 896100 6436.8722 12378.4210 5075.6340 236.6995 -113266.6883 860.6637 2.4178 0.0000 35678.7605 -52597.2194 312.5951 -88275.9800 -52403.7862 311.4222 -12364.1942 -273.4793 454911.7621 13.3769 10.3564 SMD 896200 -10.5972 -11.5642 1.43447 0 0 -348.678 PRESSURE: 896200 -11437.4 -326.071 -23.597 -326.071 -11727.1 -77.5629 -34.0222 -64.478 -12890.6 GPRESSURE: 896200 826.634 43.7688 -4.65132 -184.448 433.722 -235.888 -88.5942 30.2681 -879.254 PRESSAVG: 896200 668.169 -70.0432 17.8357 -70.0432 489.834 -46.4832 13.4167 -40.9913 -1154.84 GPRESSAVG: 896200 670.317 -70.0345 12.7446 -60.5081 492.86 -52.6351 7.27861 -29.0929 -1151.96 ENERGY: 896200 6429.6726 12262.0559 5026.2839 250.5636 -113336.2213 1178.3391 2.1519 0.0000 35551.8127 -52635.3415 311.4829 -88187.1543 -52446.8150 310.8792 -12018.3832 127.0337 454385.2270 1.0544 3.7396 LDB: ============= START OF LOAD BALANCING ============== 20869.6 LDB: ============== END OF LOAD BALANCING =============== 20869.6 SMD 896300 -10.5512 -11.3676 1.06031 0 0 -322.752 PRESSURE: 896300 -11424.5 25.4179 -129.586 25.4179 -11268.8 65.4087 -128.939 67.5349 -12779.2 GPRESSURE: 896300 933.653 34.9787 -70.7353 54.5919 754.624 253.159 47.5358 81.3856 -601.476 PRESSAVG: 896300 697.186 -60.8243 -31.0764 -60.8243 470.645 16.6645 -36.0906 23.9725 -1196.3 GPRESSAVG: 896300 693.896 -59.8988 -9.71057 -74.2703 480.334 19.6152 -34.3175 11.989 -1192.56 ENERGY: 896300 6441.0916 12287.8838 5035.6958 249.1139 -113316.6378 1156.7482 1.3822 0.0000 35446.9552 -52697.7671 310.5642 -88144.7223 -52509.6469 311.3180 -11824.1570 362.2668 455352.4674 -9.4894 -6.1109 LDB: ============= START OF LOAD BALANCING ============== 20872 LDB: TIME 20872 LOAD: AVG 1.54507 MAX 1.59535 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26319 LDB: TIME 20872 LOAD: AVG 1.54507 MAX 1.59535 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26319 LDB: ============== END OF LOAD BALANCING =============== 20872 SMD 896400 -10.5418 -11.4377 1.31521 0 0 -340.531 PRESSURE: 896400 -11759.1 74.3003 61.6949 74.3003 -12277.9 -264.163 66.3264 -267.356 -13773.1 GPRESSURE: 896400 311.251 100.109 57.2024 97.2558 -182.44 -37.5863 -72.0223 -136.76 -1753.7 PRESSAVG: 896400 660.819 41.7356 2.68468 41.7356 410.314 -81.737 3.22858 -81.1214 -1094.72 GPRESSAVG: 896400 664.418 31.7235 -9.01901 52.3916 404.174 -78.2646 2.93561 -76.6763 -1093 ENERGY: 896400 6443.7593 12282.7019 5039.4691 260.9123 -113131.2603 892.9048 1.3892 0.0000 35469.2887 -52740.8349 310.7598 -88210.1236 -52555.8566 310.4968 -12603.3347 -541.6300 455532.0116 -7.8624 -8.1361 SMD 896500 -10.2855 -11.4687 1.57616 0 0 -358.731 PRESSURE: 896500 -11236.3 -250.363 70.415 -250.363 -11569.2 -118.698 72.2518 -115.559 -13013.2 GPRESSURE: 896500 1172.38 -152.98 165.713 -7.69748 724.115 17.6607 25.2429 84.2879 -972.131 PRESSAVG: 896500 720.829 -46.3112 69.5588 -46.3112 384.764 -69.4445 71.0171 -67.9441 -1182.5 GPRESSAVG: 896500 726.566 -40.9014 63.3008 -36.4725 392.782 -72.6845 71.2644 -60.0855 -1186.6 ENERGY: 896500 6439.7601 12319.9253 5016.1141 228.2645 -113432.2508 1216.8557 2.8513 0.0000 35512.9920 -52695.4879 311.1427 -88208.4799 -52500.2275 310.2024 -11939.5487 308.1213 454767.2006 -25.6368 -22.4185 SMD 896600 -10.5089 -11.3108 1.46817 0 0 -351.298 PRESSURE: 896600 -12191.5 -234.384 56.8089 -234.384 -12207.8 -176.156 66.9591 -164.165 -13438.6 GPRESSURE: 896600 243.092 28.4868 80.2349 193.634 229.315 9.54647 99.6355 10.776 -1241.05 PRESSAVG: 896600 703.33 -94.3566 4.59019 -94.3566 359.034 -142.263 13.9671 -133.644 -1081.42 GPRESSAVG: 896600 702.574 -91.6056 8.58113 -95.6265 361.135 -141.166 11.2207 -138.448 -1088.4 ENERGY: 896600 6445.3736 12351.8068 5094.5850 241.3093 -113050.3244 947.3907 2.2383 0.0000 35321.4046 -52646.2161 309.4642 -87967.6207 -52456.6850 310.0141 -12612.6273 -256.2154 455840.5015 -6.3520 -8.2291 SMD 896700 -10.5207 -11.364 1.40571 0 0 -347.027 PRESSURE: 896700 -12230 -384.655 202.937 -384.655 -12056.2 -84.3208 216.626 -75.0903 -13422.3 GPRESSURE: 896700 291.694 -97.1115 84.6651 -65.1235 62.6708 -23.423 171.521 56.3406 -1358.88 PRESSAVG: 896700 683.812 -61.3762 -35.7011 -61.3762 507.677 -97.5351 -23.3938 -87.2784 -1170.18 GPRESSAVG: 896700 674.028 -67.2759 -36.8538 -65.211 497.525 -105.096 -19.2172 -78.5932 -1169.48 ENERGY: 896700 6476.0649 12365.9418 5033.1714 239.7406 -113201.9124 931.7403 1.7519 0.0000 35414.4156 -52739.0859 310.2791 -88153.5015 -52548.3151 311.1220 -12569.4910 -334.8396 455659.5508 7.1016 0.6923 SMD 896800 -10.2868 -11.59 1.72546 0 0 -369.313 PRESSURE: 896800 -11213.2 -53.7933 -119.321 -53.7933 -12116.7 -240.821 -105.207 -233.722 -12283.6 GPRESSURE: 896800 889.351 75.1366 -201.527 -8.03686 389.001 -102.508 -49.1916 -166.897 -582.115 PRESSAVG: 896800 603.878 -97.8899 1.35539 -97.8899 532.867 -96.4232 11.1728 -84.6828 -1195.92 GPRESSAVG: 896800 610.362 -99.6745 4.94443 -92.9696 534.574 -78.5798 16.4344 -101.226 -1189.72 ENERGY: 896800 6497.1277 12287.6032 4992.5212 231.2396 -113282.5018 1247.3587 1.3582 0.0000 35357.5141 -52667.7792 309.7805 -88025.2933 -52482.7060 310.2340 -11871.1498 232.0790 456235.4573 -19.7250 -14.9267 SMD 896900 -10.6232 -11.4727 1.76708 0 0 -372.274 PRESSURE: 896900 -11775.4 -395.999 -71.9239 -395.999 -11994.5 -205.842 -69.6476 -198.172 -13630.4 GPRESSURE: 896900 102.617 -14.4648 -97.5802 -84.9379 341.892 -178.85 3.37644 -71.0815 -1754.56 PRESSAVG: 896900 557.038 -98.7358 134.817 -98.7358 563.416 -34.7215 141.296 -20.8979 -1109.21 GPRESSAVG: 896900 556.197 -96.3393 128.291 -97.2641 563.669 -46.1365 130.764 -17.9542 -1112.46 ENERGY: 896900 6480.8552 12356.2016 4984.5278 229.2147 -113124.4752 1085.4615 0.3943 0.0000 35405.9475 -52581.8727 310.2049 -87987.8202 -52393.7972 310.7449 -12466.8003 -436.6844 456314.1357 3.7478 2.4696 SMD 897000 -10.4016 -11.474 1.78959 0 0 -373.908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 897000 -10745.6 16.9573 -47.8104 16.9573 -11431.3 -103.387 -49.047 -100.644 -12598.4 GPRESSURE: 897000 1235.47 62.472 -221.22 119.571 812.895 -54.5743 -53.5265 -163.731 -679.123 PRESSAVG: 897000 658.236 -99.0558 122.162 -99.0558 598.938 -219.707 119.668 -211.91 -1170.62 GPRESSAVG: 897000 657.632 -94.1383 125.049 -106.977 604.747 -224.203 126.582 -207.87 -1164.09 TIMING: 897000 CPU: 20843.8, 0.0232445/step Wall: 20843.8, 0.0232445/step, 32.949 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 897000 6495.0502 12382.5427 4976.5955 234.0952 -113448.7878 1448.8088 0.3822 0.0000 35319.2161 -52592.0971 309.4450 -87911.3132 -52405.7558 311.1805 -11591.7789 456.4133 455016.8180 28.8508 32.7625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 897000 WRITING COORDINATES TO DCD FILE AT STEP 897000 WRITING COORDINATES TO RESTART FILE AT STEP 897000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 897000 FINISHED WRITING RESTART VELOCITIES SMD 897100 -10.6253 -11.737 1.56974 0 0 -358.702 PRESSURE: 897100 -11879.9 -23.6159 -77.4937 -23.6159 -12093.5 -403.719 -77.9721 -403.883 -13206.7 GPRESSURE: 897100 342.121 83.1983 -171.607 294.858 211.962 -429.043 -60.4291 -146.204 -1132.23 PRESSAVG: 897100 615.624 -57.8447 -2.33844 -57.8447 522.684 -63.7135 -2.38403 -62.9559 -1123.6 GPRESSAVG: 897100 616.616 -61.4635 5.06565 -66.4345 519.468 -53.5625 -3.57122 -63.153 -1117.7 ENERGY: 897100 6546.9849 12339.9472 5011.4648 257.3820 -113326.8243 1176.6140 0.7222 0.0000 35371.0073 -52622.7018 309.8988 -87993.7091 -52442.0803 311.2249 -12393.3937 -192.7146 456173.8774 4.9030 6.1290 SMD 897200 -10.1523 -11.3199 1.86876 0 0 -379.547 PRESSURE: 897200 -11578.8 -217.688 -159.867 -217.688 -11419.7 -79.0148 -149.966 -82.3708 -13377.4 GPRESSURE: 897200 754.35 23.1872 -175.649 -191.869 732.103 -187.139 -56.3463 -13.7471 -1170.85 PRESSAVG: 897200 507.031 -65.7084 57.683 -65.7084 480.978 -99.4534 59.9869 -101.826 -1006.65 GPRESSAVG: 897200 517.051 -69.8795 51.6177 -64.5074 475.68 -105.403 57.2286 -105.974 -1012.61 ENERGY: 897200 6504.5727 12400.6424 5040.0551 257.9623 -113393.5440 1248.9134 1.5653 0.0000 35287.0307 -52652.8021 309.1630 -87939.8328 -52466.9351 310.9255 -12125.3048 105.2003 456264.2333 -6.2121 -6.6250 SMD 897300 -10.5219 -11.6371 1.43619 0 0 -349.562 PRESSURE: 897300 -11690.1 -78.8684 -28.8271 -78.8684 -11643.3 -129.116 -32.5615 -112.385 -13516.2 GPRESSURE: 897300 584.279 -48.8829 -133.688 33.6442 922.035 -69.6883 -16.2706 32.8836 -1191.34 PRESSAVG: 897300 696.311 -82.2584 -15.4933 -82.2584 546.363 -106.237 -10.6598 -100.466 -1148.92 GPRESSAVG: 897300 697.318 -81.684 -22.9666 -75.3977 549.12 -99.8746 2.28966 -103.028 -1149.38 ENERGY: 897300 6351.2582 12297.6076 5098.5946 259.2447 -113382.8093 1141.6136 1.7237 0.0000 35551.5770 -52681.1899 311.4808 -88232.7669 -52490.3530 310.5259 -12283.1848 104.9903 455663.4850 31.2530 32.3527 SMD 897400 -10.4246 -11.2928 1.56146 0 0 -358.335 PRESSURE: 897400 -11527.5 -147.84 -378.972 -147.84 -11547.6 -85.5975 -378.222 -60.9894 -13355.2 GPRESSURE: 897400 663.35 37.2935 -288.82 -165.62 689.769 25.2411 -336.603 -105.218 -1030.38 PRESSAVG: 897400 720.674 93.3213 -5.68538 93.3213 397.786 -59.5504 -9.28453 -40.8996 -1101.11 GPRESSAVG: 897400 706.652 97.7277 3.29832 91.5805 398.452 -67.0686 -10.4528 -39.6705 -1096.96 ENERGY: 897400 6454.3304 12458.0563 5071.2047 251.0825 -113213.3521 967.1344 2.4756 0.0000 35330.0988 -52678.9694 309.5404 -88009.0682 -52494.3484 310.7411 -12143.4565 107.5798 455630.4755 5.7824 2.7138 SMD 897500 -10.584 -11.0724 1.84999 0 0 -378.451 PRESSURE: 897500 -11399 216.536 -67.8637 216.536 -11519.2 -175.28 -70.8402 -157.749 -13392.4 GPRESSURE: 897500 700.102 228.716 -15.9126 183.928 669.907 0.898242 171.698 -33.125 -1113.51 PRESSAVG: 897500 564.583 -27.8571 33.4822 -27.8571 562.396 -95.7548 31.6068 -76.1288 -1068.96 GPRESSAVG: 897500 571.634 -23.6511 29.8155 -28.8037 546.416 -99.2236 33.6911 -71.832 -1061.7 ENERGY: 897500 6481.0147 12352.4547 5084.5879 242.3408 -113399.7870 1183.4953 1.5779 0.0000 35300.2392 -52754.0764 309.2787 -88054.3157 -52566.3662 309.9350 -12103.5352 85.4985 455455.9506 19.3409 18.7833 SMD 897600 -10.258 -11.5076 1.67559 0 0 -366.404 PRESSURE: 897600 -12111.5 126.514 -48.6122 126.514 -11733.6 -303.015 -42.4427 -298.289 -13670.1 GPRESSURE: 897600 78.0719 120.078 25.5665 74.2273 192.055 -77.2846 -120.449 -203.971 -1741.54 PRESSAVG: 897600 652.626 96.5305 -2.35921 96.5305 499.997 -110.896 2.07442 -101.554 -1096.94 GPRESSAVG: 897600 653.984 90.4573 0.144432 93.6125 512.645 -102.422 -5.216 -107.618 -1113.32 ENERGY: 897600 6394.7928 12384.5693 5035.5183 260.3990 -113168.8161 927.1723 1.6671 0.0000 35478.7148 -52685.9824 310.8424 -88164.6972 -52497.8431 310.7452 -12505.0693 -490.4722 456536.0612 18.5624 17.7709 SMD 897700 -10.7432 -11.024 1.98189 0 0 -387.755 PRESSURE: 897700 -11498.1 -361.177 -181.601 -361.177 -11090.8 107.959 -178.119 112.651 -12850.8 GPRESSURE: 897700 571.068 -224.313 10.8602 -130.45 930.497 81.6879 -3.00487 96.1462 -815.388 PRESSAVG: 897700 531.349 -8.18922 25.5802 -8.18922 633.048 -107.692 28.2448 -99.794 -1193.11 GPRESSAVG: 897700 533.455 -10.7492 20.9224 -7.97567 639.589 -108.36 25.6929 -96.5814 -1191.08 ENERGY: 897700 6376.0737 12331.3100 5047.3631 254.3542 -113337.8696 1259.5531 2.2021 0.0000 35415.6188 -52651.3946 310.2896 -88067.0134 -52457.2702 311.0578 -11813.2241 228.7257 456023.3141 -9.5723 -6.0109 SMD 897800 -10.2957 -11.2669 1.81398 0 0 -376.158 PRESSURE: 897800 -12150.3 -191.055 -523.062 -191.055 -11980.8 -54.7175 -521.36 -52.7316 -13603.5 GPRESSURE: 897800 179.362 -28.0239 -62.0149 -104.197 321.908 -21.3839 -127.346 -397.698 -1584.13 PRESSAVG: 897800 578.098 -52.5065 6.29107 -52.5065 634.862 -130.381 10.3726 -125.943 -1220.43 GPRESSAVG: 897800 571.189 -49.2854 1.2146 -45.1028 637.545 -134.028 21.7555 -126.961 -1214.68 ENERGY: 897800 6638.9850 12323.3369 5042.1652 248.6010 -113472.4902 1233.7492 1.0140 0.0000 35282.6973 -52701.9416 309.1251 -87984.6389 -52520.9864 310.2790 -12578.2290 -360.9552 456865.4481 -2.4883 -1.9811 SMD 897900 -10.3825 -11.3566 1.4411 0 0 -350.32 PRESSURE: 897900 -11579.8 119.533 -135.045 119.533 -11676.2 -420.391 -122.875 -418.183 -13382 GPRESSURE: 897900 817.712 5.92602 10.7281 36.7398 808.026 -239.492 38.3439 -310.926 -1211.75 PRESSAVG: 897900 578.392 82.6367 16.4907 82.6367 681.363 -189.176 25.1111 -187.429 -1235.01 GPRESSAVG: 897900 579.919 93.2244 13.4581 70.7375 680.601 -180.054 28.2834 -181.415 -1244.09 ENERGY: 897900 6504.1135 12323.4529 5055.1303 259.3193 -113281.7321 1114.8884 0.7782 0.0000 35160.5874 -52863.4620 308.0552 -88024.0494 -52677.9490 310.6461 -12212.6600 137.9951 455872.4224 8.2471 5.4769 SMD 898000 -10.5342 -10.8362 1.5802 0 0 -360.054 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 898000 -11430.9 234.997 -52.8776 234.997 -11608.1 -74.2689 -25.5787 -68.8724 -13980.1 GPRESSURE: 898000 632.466 101.538 -13.1884 106.225 750.901 -79.5793 -46.5436 -102.579 -1760.16 PRESSAVG: 898000 609.632 -30.2106 -34.877 -30.2106 588.832 -120.806 -14.6651 -114.601 -1148.15 GPRESSAVG: 898000 603.336 -44.677 -20.267 -20.2115 580.896 -124.237 -34.1318 -108.417 -1149.09 TIMING: 898000 CPU: 20867, 0.0231505/step Wall: 20867, 0.0231505/step, 32.8095 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 898000 6459.9990 12321.7733 5009.2503 243.7854 -113356.3500 1193.2273 2.5804 0.0000 35187.2584 -52938.4758 308.2889 -88125.7342 -52745.1633 309.1532 -12339.6667 -125.5978 457102.7182 16.7719 11.7141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 898000 WRITING COORDINATES TO DCD FILE AT STEP 898000 WRITING COORDINATES TO RESTART FILE AT STEP 898000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 898000 FINISHED WRITING RESTART VELOCITIES SMD 898100 -10.7184 -10.8711 1.81417 0 0 -376.38 PRESSURE: 898100 -11658.4 13.7745 -101.589 13.7745 -11111.4 -130.612 -83.8108 -129.844 -13370.8 GPRESSURE: 898100 484.613 -35.762 -142.689 261.711 963.465 98.1494 -145.345 -15.5662 -1558.36 PRESSAVG: 898100 568.682 -30.0165 -56.1019 -30.0165 591.661 -109.058 -34.6694 -110.072 -1234.1 GPRESSAVG: 898100 573.143 -26.0073 -56.9053 -32.9153 592.033 -106.749 -17.3663 -114.104 -1238.2 ENERGY: 898100 6461.5208 12426.6237 5026.5557 220.2131 -113392.5823 1160.9280 1.9743 0.0000 35228.8215 -52865.9451 308.6530 -88094.7666 -52676.5851 309.7777 -12046.8953 -36.7600 456184.5824 -24.5861 -24.3398 SMD 898200 -10.4369 -11.2589 1.9518 0 0 -386.012 PRESSURE: 898200 -12196.3 2.26067 89.1012 2.26067 -11622.1 -207.561 113.473 -210.994 -13844.5 GPRESSURE: 898200 -62.6027 -11.832 -27.1248 107.98 331.53 8.88278 -54.4547 -13.7158 -1683.78 PRESSAVG: 898200 500.83 -85.1773 135.582 -85.1773 798.41 -31.6456 156.414 -31.3449 -1220.88 GPRESSAVG: 898200 498.656 -70.75 128.652 -88.7288 790.109 -41.8719 145.889 -33.3287 -1208.14 ENERGY: 898200 6545.8488 12307.5227 5096.9732 257.5795 -113200.4222 900.9455 2.0856 0.0000 35244.3280 -52845.1389 308.7889 -88089.4669 -52657.2470 309.5201 -12554.2923 -471.6189 455601.7475 26.1200 26.8754 SMD 898300 -10.5906 -11.6037 1.87794 0 0 -380.949 PRESSURE: 898300 -11296.8 236.712 -120.541 236.712 -11207.4 -137.65 -100.931 -139.405 -12744.3 GPRESSURE: 898300 786.236 91.7584 -6.8048 -81.7883 799.044 -50.3853 -102.616 -104.466 -740.244 PRESSAVG: 898300 405.534 81.4418 106.22 81.4418 673.454 -11.9677 134.062 -17.3963 -1168.13 GPRESSAVG: 898300 409.335 66.4673 112.785 84.8535 682.384 -5.49424 142.284 -16.1129 -1173.31 ENERGY: 898300 6491.8127 12283.1833 5067.4681 238.5924 -113485.7450 1066.6148 2.4500 0.0000 35510.9286 -52824.6952 311.1247 -88335.6238 -52641.8649 310.1068 -11749.4930 281.6788 454083.0388 -29.7126 -27.1964 SMD 898400 -10.2409 -11.3028 1.70354 0 0 -368.901 PRESSURE: 898400 -11392.3 331.647 -244.516 331.647 -10685.5 -118.968 -225.925 -115.994 -13435.7 GPRESSURE: 898400 874.406 24.6415 -220.767 73.9499 1424.75 -44.9015 -57.5706 -24.8744 -1138.93 PRESSAVG: 898400 533.871 31.9464 86.6603 31.9464 702.685 -53.1747 106.049 -56.1832 -1225.03 GPRESSAVG: 898400 538.495 25.9481 85.45 43.3154 699.754 -58.657 102.693 -58.8203 -1220.19 ENERGY: 898400 6514.8687 12321.4138 5124.5976 249.0687 -113677.3042 1223.9504 3.3572 0.0000 35439.3867 -52800.6612 310.4979 -88240.0478 -52607.9578 311.5401 -11837.8733 386.7421 454214.6211 3.8408 6.0201 SMD 898500 -10.4171 -11.2679 1.50876 0 0 -355.438 PRESSURE: 898500 -12118.7 40.3198 351.433 40.3198 -11369.2 49.8855 371.852 61.7953 -13783.6 GPRESSURE: 898500 91.4539 49.6198 384.601 -16.3506 679.522 142.058 457.912 230.78 -1460.59 PRESSAVG: 898500 359.248 -11.5864 7.28822 -11.5864 783.02 -99.6611 28.5459 -96.0905 -1193.75 GPRESSAVG: 898500 362.508 -5.30079 8.79132 -15.6597 774.158 -96.0164 30.3982 -95.5064 -1190.34 ENERGY: 898500 6537.1855 12269.8415 5058.1282 263.4597 -113442.1818 1163.5583 2.9783 0.0000 35434.1569 -52712.8733 310.4520 -88147.0302 -52525.4181 311.3620 -12423.8214 -229.8729 455212.1872 -17.1618 -17.8926 SMD 898600 -10.1033 -11.4322 1.35064 0 0 -344.522 PRESSURE: 898600 -11956.4 100.69 343.612 100.69 -12135.2 -84.3773 356.848 -86.1893 -13162.8 GPRESSURE: 898600 193.362 24.2293 311.518 94.4428 105.031 -146.318 280.716 -236.889 -1030.26 PRESSAVG: 898600 386.945 130.673 184.903 130.673 698.844 -120.888 200.175 -114.286 -988.964 GPRESSAVG: 898600 381.057 132.475 188.043 117.665 709.654 -127.59 190.072 -118.456 -1003.65 ENERGY: 898600 6428.5324 12470.0624 5108.8360 255.4597 -113409.8109 1199.8502 2.9559 0.0000 35281.6716 -52662.4428 309.1161 -87944.1144 -52477.0906 310.1401 -12418.1451 -243.9565 456157.7717 32.2754 29.0194 SMD 898700 -10.6322 -11.2763 1.1981 0 0 -333.993 PRESSURE: 898700 -12502 -37.2737 -168.913 -37.2737 -11722 106.933 -157.329 104.923 -14150.8 GPRESSURE: 898700 15.0371 239.168 -162.865 61.4347 423.343 -106.646 69.8036 72.7068 -1812.21 PRESSAVG: 898700 491.78 39.8808 72.1079 39.8808 752.256 -179.476 81.2076 -177.597 -1180.69 GPRESSAVG: 898700 491.237 45.7229 67.3001 44.1638 755.652 -170.651 84.842 -182.886 -1179.54 ENERGY: 898700 6435.7724 12276.1354 5027.5642 248.2108 -113444.5168 1197.3868 2.7159 0.0000 35524.2917 -52732.4398 311.2417 -88256.7314 -52538.4946 310.5177 -12791.5772 -457.9434 455913.4962 21.1145 22.4508 SMD 898800 -9.98329 -11.0897 1.4219 0 0 -349.611 PRESSURE: 898800 -11892.1 186.453 370.438 186.453 -11163.7 208.182 378.544 197.977 -13201.9 GPRESSURE: 898800 489.356 397.506 291.075 277.218 1074.43 15.611 251.433 201.243 -1284.22 PRESSAVG: 898800 484.121 31.7222 171.376 31.7222 707.221 12.4974 183.596 3.51367 -1212.11 GPRESSAVG: 898800 484.795 27.8558 171.177 20.7625 692.551 18.9748 188.223 -2.59487 -1207.47 ENERGY: 898800 6400.6299 12502.2699 5114.1289 271.7205 -113634.4493 1294.7132 2.8016 0.0000 35234.3223 -52813.8631 308.7012 -88048.1854 -52623.5127 310.1669 -12085.8783 93.1887 454399.0533 -6.9212 -10.0413 SMD 898900 -10.1049 -11.2111 1.61038 0 0 -362.776 PRESSURE: 898900 -11515 -94.5941 -190.068 -94.5941 -11184.3 67.9273 -184.777 53.6511 -12808 GPRESSURE: 898900 772.112 -18.3622 -135.001 -101.232 920.998 -203.719 -69.5254 -135.407 -833.996 PRESSAVG: 898900 309.125 32.9963 116.685 32.9963 816.013 -42.1905 124.301 -52.535 -1160.43 GPRESSAVG: 898900 316.882 32.4819 114.001 39.6015 818.219 -44.8032 128.769 -42.0353 -1159.89 ENERGY: 898900 6337.2687 12357.3822 5024.7296 248.6309 -113611.6586 1351.6688 3.0150 0.0000 35449.1814 -52839.7821 310.5837 -88288.9635 -52648.8208 310.4772 -11835.7821 286.3711 454386.6084 -11.7656 -8.2629 SMD 899000 -10.3854 -11.4291 1.34129 0 0 -344.15 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 899000 -11826.8 -142.669 -60.2861 -142.669 -11359 -188.637 -56.0083 -190.563 -13210.4 GPRESSURE: 899000 457.429 -69.527 -176.89 -195.051 651.999 -157.199 -96.8191 -82.6551 -925.472 PRESSAVG: 899000 448.817 -67.9194 -8.06255 -67.9194 757.852 -0.0406902 0.370602 -10.8162 -1322.15 GPRESSAVG: 899000 444.999 -77.8082 -10.4051 -54.8247 770.296 0.463506 5.21714 -4.5104 -1317.24 TIMING: 899000 CPU: 20890.2, 0.0231705/step Wall: 20890.2, 0.0231705/step, 32.8314 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 899000 6373.7303 12336.9941 5048.1425 249.2521 -113521.0584 1215.3013 1.4313 0.0000 35457.5208 -52838.6860 310.6567 -88296.2068 -52645.0311 310.0352 -12132.1009 61.3189 454364.9048 -38.4936 -33.9815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 899000 WRITING COORDINATES TO DCD FILE AT STEP 899000 WRITING COORDINATES TO RESTART FILE AT STEP 899000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 899000 FINISHED WRITING RESTART VELOCITIES SMD 899100 -10.1538 -11.4641 1.95659 0 0 -386.97 PRESSURE: 899100 -12038.1 -460.956 -217.951 -460.956 -11465 -26.5031 -200.3 -30.9971 -13020.4 GPRESSURE: 899100 415.193 -175.172 -112.461 -118.392 842.319 -61.9418 -218.929 -108.454 -800.096 PRESSAVG: 899100 473.585 -12.6577 -6.21818 -12.6577 727.837 79.9214 4.12898 78.2159 -1142.81 GPRESSAVG: 899100 473.643 7.68124 -9.47989 -21.1575 733.218 89.5773 -2.43956 60.8204 -1150.72 ENERGY: 899100 6349.7368 12432.8057 5098.6740 267.7141 -113392.8587 1148.5360 1.2269 0.0000 35301.7805 -52792.3846 309.2922 -88094.1652 -52606.8219 310.7621 -12174.5001 152.4718 454396.0759 19.5370 18.7125 SMD 899200 -10.2539 -11.5205 1.56348 0 0 -359.726 PRESSURE: 899200 -12034.2 -54.964 411.397 -54.964 -11678.9 91.4213 419.467 81.1703 -13373.6 GPRESSURE: 899200 572.574 -35.7798 395.473 25.3378 378.28 79.5102 437.815 -4.45764 -1201.81 PRESSAVG: 899200 569.274 -63.3311 -38.625 -63.3311 625.601 90.8771 -29.0806 86.3001 -1205.52 GPRESSAVG: 899200 569.234 -76.0398 -36.0191 -72.8107 616.611 78.5648 -27.983 102.777 -1203.19 ENERGY: 899200 6477.8706 12429.8294 5014.2219 254.8820 -113309.7022 1026.3842 0.9742 0.0000 35339.1918 -52766.3479 309.6200 -88105.5398 -52582.0045 310.2914 -12362.2312 -83.6531 455141.3778 -3.5496 -5.7817 SMD 899300 -10.4457 -11.2075 1.68103 0 0 -367.963 PRESSURE: 899300 -12158.1 -232.886 179.365 -232.886 -11642 512.84 192.46 501.83 -13750.7 GPRESSURE: 899300 486.169 -187.787 -3.42522 -192.714 657.816 546.313 205.509 410.747 -1598.12 PRESSAVG: 899300 333.56 -65.5534 85.8222 -65.5534 675.654 95.5185 92.3709 85.9076 -1121.75 GPRESSAVG: 899300 328.608 -64.9922 90.0305 -58.4765 675.851 103.864 88.5386 86.5296 -1120.55 ENERGY: 899300 6514.0140 12322.4209 5042.7715 243.1981 -113360.4581 1038.9797 2.1862 0.0000 35445.9013 -52750.9866 310.5549 -88196.8878 -52567.0072 310.3116 -12516.9421 -151.3797 454900.7245 -37.5131 -38.6982 SMD 899400 -9.95477 -11.0836 1.33041 0 0 -343.672 PRESSURE: 899400 -11784 -484.568 -259.818 -484.568 -11493.5 17.0471 -246.972 11.7338 -13170.5 GPRESSURE: 899400 754.269 -442.177 -176.558 -320.48 799.801 -74.0847 -250.966 186.033 -978.701 PRESSAVG: 899400 469.24 -156.11 34.7806 -156.11 684.999 132 48.8619 124.608 -1135.66 GPRESSAVG: 899400 465.637 -160.613 33.5916 -151.152 679.584 117.185 46.3712 113.617 -1133.83 ENERGY: 899400 6419.7566 12366.8848 5033.6894 234.4578 -113504.6596 1170.5908 1.9580 0.0000 35461.3465 -52815.9757 310.6903 -88277.3221 -52618.3108 310.2620 -12149.3268 191.7897 455053.8921 6.1919 3.7986 SMD 899500 -10.4416 -11.2454 1.34978 0 0 -345.087 PRESSURE: 899500 -11603.4 113.83 -181.213 113.83 -11497.4 -303.805 -166.856 -313.35 -13496.2 GPRESSURE: 899500 513.752 176.584 -53.9326 170.857 591.055 -202.253 46.2278 -35.8386 -1228.9 PRESSAVG: 899500 501.866 -58.2032 23.3494 -58.2032 591.823 38.3453 36.6308 30.8415 -1174.02 GPRESSAVG: 899500 502.737 -55.8571 29.5326 -49.3169 589.525 41.0424 38.3496 40.1887 -1178.82 ENERGY: 899500 6415.1359 12329.9355 5007.8445 254.1290 -113450.2967 1117.2555 1.8294 0.0000 35620.6355 -52703.5316 312.0859 -88324.1670 -52508.5871 310.9186 -12198.9993 -41.3659 455500.6834 -26.7778 -28.8516 SMD 899600 -10.6754 -11.1336 1.52967 0 0 -357.655 PRESSURE: 899600 -11704.6 482.315 198.27 482.315 -11146.9 106.561 215.574 102.43 -13203.7 GPRESSURE: 899600 370.512 166.506 253.305 309.899 790.073 72.3827 200.016 -35.7945 -1176.57 PRESSAVG: 899600 562.077 -24.9155 133.128 -24.9155 695.964 19.108 150.107 13.1599 -1230.58 GPRESSAVG: 899600 567.619 -25.9066 137.918 -32.5449 700.22 14.0029 141.62 10.0051 -1233.32 ENERGY: 899600 6394.8482 12437.9700 5023.7431 239.7927 -113188.2810 1114.2945 3.2353 0.0000 35282.6383 -52691.7589 309.1245 -87974.3972 -52499.9520 310.3805 -12018.4081 -5.3285 454869.8411 9.1547 11.5065 SMD 899700 -10.3316 -11.3109 1.56225 0 0 -359.988 PRESSURE: 899700 -11809.2 -348.59 218.757 -348.59 -11463.1 -17.8264 232.425 -26.8158 -13517.8 GPRESSURE: 899700 501.495 -154.659 427.534 -387.311 652.574 -37.4584 325.76 69.9418 -1348.02 PRESSAVG: 899700 530.008 -133.641 91.1066 -133.641 748.495 -0.724175 110.397 -4.8888 -1264.6 GPRESSAVG: 899700 535.744 -118.895 78.375 -131.092 754.506 11.3901 119.994 -12.5705 -1269.55 ENERGY: 899700 6476.4637 12466.2331 5051.1892 246.7878 -113218.9314 971.8138 2.3985 0.0000 35279.5409 -52724.5043 309.0974 -88004.0452 -52534.4813 310.4148 -12263.3416 -64.6492 455184.3418 4.6354 6.9013 SMD 899800 -10.2874 -11.2058 1.69698 0 0 -369.418 PRESSURE: 899800 -11737.5 54.5873 303.652 54.5873 -11539.4 -111.64 311.694 -114.241 -14101.4 GPRESSURE: 899800 490.219 94.6207 478.172 -36.5824 725.936 -208.857 397.291 41.1886 -1448.82 PRESSAVG: 899800 519.898 15.5412 199.156 15.5412 696.557 111.627 215.882 100.289 -1270.62 GPRESSAVG: 899800 519.574 7.01581 198.319 8.48421 691.678 105.198 212.908 115.607 -1256.12 ENERGY: 899800 6424.0620 12333.9607 5005.5355 242.6748 -113218.9339 1160.2515 0.7642 0.0000 35376.5074 -52675.1778 309.9470 -88051.6852 -52495.2093 311.0821 -12459.4108 -77.5560 454307.8990 -18.0565 -14.9558 SMD 899900 -10.3449 -11.5768 1.52687 0 0 -357.669 PRESSURE: 899900 -11542.5 -129.443 519.884 -129.443 -11776.6 54.1933 531.544 47.8079 -13219.7 GPRESSURE: 899900 824.153 -105.462 452.868 -54.9353 442.455 164.318 332.308 -127.106 -1047.61 PRESSAVG: 899900 606.014 32.1054 120.602 32.1054 680.479 -2.06521 126.664 -7.58966 -1300.31 GPRESSAVG: 899900 598.824 29.6328 118.654 48.6535 689.007 -2.52597 124.134 -8.49061 -1308.73 ENERGY: 899900 6505.5931 12472.2773 4983.3492 251.0906 -113102.1467 1041.4419 1.4475 0.0000 35114.0085 -52732.9385 307.6471 -87846.9470 -52544.8121 310.1605 -12179.5854 72.9986 455128.8737 -4.6060 -6.9658 SMDTITLE: TS CURRENT_POSITION FORCE SMD 900000 -10.3891 -11.2094 1.68454 0 0 -368.693 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 900000 -12610.7 78.0762 346.161 78.0762 -11584.7 -122.322 340.108 -131.306 -14162.7 GPRESSURE: 900000 127.867 19.7794 405.908 -65.1774 759.085 -182.376 360.877 -138.551 -1909.63 PRESSAVG: 900000 491.236 47.4798 251.484 47.4798 637.681 18.939 257.3 12.457 -1154.43 GPRESSAVG: 900000 496.703 41.3642 247.449 40.0298 632.594 20.2064 266.002 -3.1818 -1158.97 TIMING: 900000 CPU: 20913.3, 0.0231722/step Wall: 20913.3, 0.0231722/step, 32.8273 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900000 6512.0119 12333.4518 5030.6833 243.3272 -113533.5485 1295.1080 1.9288 0.0000 35306.2958 -52810.7417 309.3318 -88117.0374 -52628.4549 310.6706 -12786.0410 -340.8930 454071.2891 -8.5053 -9.8917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900000 WRITING COORDINATES TO DCD FILE AT STEP 900000 WRITING COORDINATES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART VELOCITIES SMD 900100 -10.2283 -11.2297 1.43791 0 0 -351.627 PRESSURE: 900100 -12093.8 -218.456 286.613 -218.456 -11754.8 203.792 289.139 193.607 -13413.6 GPRESSURE: 900100 400.573 57.6158 152.232 -142.386 543.427 164.383 151.848 -3.03808 -1330.41 PRESSAVG: 900100 527.115 47.6643 115.78 47.6643 659.222 41.1219 113.328 30.7426 -1168.93 GPRESSAVG: 900100 530.628 57.2481 125.003 35.0259 654.988 35.3569 114.951 41.7454 -1167.88 ENERGY: 900100 6345.1923 12284.5305 5001.5766 244.2568 -113079.6969 913.4115 2.3481 0.0000 35455.8426 -52832.5384 310.6420 -88288.3810 -52639.8227 310.7814 -12420.7524 -128.8018 454062.7749 5.8033 5.9109 SMD 900200 -10.0194 -11.3574 2.00504 0 0 -391.1 PRESSURE: 900200 -12396.3 -507.025 372.855 -507.025 -11740.7 -1.36519 381.779 -18.8475 -12945.3 GPRESSURE: 900200 354.038 -183.462 152.103 -169.713 496.096 6.20484 336.852 -32.3791 -1352.3 PRESSAVG: 900200 561.64 -51.9525 84.1576 -51.9525 604.525 -83.077 86.5521 -97.4711 -1016.86 GPRESSAVG: 900200 560.442 -54.041 89.9235 -50.1 601.786 -84.2567 88.2554 -111.01 -1019.96 ENERGY: 900200 6451.5956 12110.4146 4981.3274 242.6100 -113170.5977 936.3746 2.5678 0.0000 35514.8265 -52930.8811 311.1588 -88445.7076 -52740.9315 309.9732 -12360.7437 -167.3886 454281.0303 49.7690 47.4212 LDB: ============= START OF LOAD BALANCING ============== 20962.4 LDB: ============== END OF LOAD BALANCING =============== 20962.4 SMD 900300 -10.3972 -11.4161 2.10056 0 0 -397.806 PRESSURE: 900300 -12298.3 35.8438 245.154 35.8438 -11438.5 -189.609 230.467 -199.063 -13034.8 GPRESSURE: 900300 162.085 174.403 251.1 61.8944 649.776 -168.002 107.233 19.1016 -1284.8 PRESSAVG: 900300 419.902 -15.5937 205.842 -15.5937 669.16 -92.664 203.416 -105.177 -1141.9 GPRESSAVG: 900300 413.53 -12.9502 196.82 -14.0881 678.802 -83.0462 191.583 -95.9343 -1138.44 ENERGY: 900300 6449.3159 12427.2556 5006.5360 242.5011 -113309.1132 1027.9295 1.7675 0.0000 35251.8696 -52901.9380 308.8550 -88153.8075 -52714.9495 310.0818 -12257.1943 -157.6462 454778.9498 -17.6142 -15.3708 LDB: ============= START OF LOAD BALANCING ============== 20964.7 LDB: TIME 20964.7 LOAD: AVG 1.53959 MAX 1.58927 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25678 LDB: TIME 20964.7 LOAD: AVG 1.53959 MAX 1.58927 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25678 LDB: ============== END OF LOAD BALANCING =============== 20964.7 SMD 900400 -10.4905 -11.6245 1.82999 0 0 -379.077 PRESSURE: 900400 -11561.2 -11.8737 323.603 -11.8737 -10583.2 -31.2094 313.393 -34.2251 -12903.1 GPRESSURE: 900400 834.678 89.0878 85.9408 -166.396 1222.33 61.9735 117.383 73.4574 -876.476 PRESSAVG: 900400 526.3 -65.5788 136.327 -65.5788 682.131 1.02082 124.218 -5.1751 -1285.47 GPRESSAVG: 900400 522.601 -78.0247 135.623 -64.432 667.113 5.9172 125.856 -5.36697 -1275.84 ENERGY: 900400 6429.6317 12368.1542 5037.1008 241.6244 -113349.2684 1101.5950 1.3573 0.0000 35238.4303 -52931.3747 308.7372 -88169.8050 -52744.9769 310.1457 -11682.4876 393.5122 454612.3772 -25.6793 -28.7071 SMD 900500 -10.5841 -11.3997 1.84189 0 0 -379.973 PRESSURE: 900500 -11759.8 -365.988 -68.5733 -365.988 -11506.2 -10.6894 -77.5234 -16.3704 -13704.9 GPRESSURE: 900500 293.132 -167.096 -141.72 -298.894 429.785 -49.5988 -75.3299 -93.3162 -1760.58 PRESSAVG: 900500 477.087 -98.3151 132.028 -98.3151 670.393 -14.9733 120.636 -21.2536 -1164.72 GPRESSAVG: 900500 479.051 -83.7275 147.729 -93.3486 674.945 -33.8698 122.796 -18.4879 -1168.41 ENERGY: 900500 6556.2613 12381.0221 5018.3703 244.2235 -113266.2349 958.2024 1.3488 0.0000 35194.0547 -52912.7517 308.3484 -88106.8064 -52721.3101 310.1017 -12323.6251 -345.8891 456136.1213 -5.7481 -4.8063 SMD 900600 -10.182 -11.3476 1.95343 0 0 -387.792 PRESSURE: 900600 -11321.8 -109.363 146.12 -109.363 -11244.8 -55.5503 143.198 -50.1284 -13332.1 GPRESSURE: 900600 769.611 181.648 136.6 -8.13684 495.64 145.889 97.7749 10.0627 -1302.5 PRESSAVG: 900600 631.81 -16.0409 129.423 -16.0409 699.898 -59.4673 129.35 -64.572 -1318.69 GPRESSAVG: 900600 639.137 -17.8041 112.18 -11.7886 703.355 -46.4224 133.586 -64.609 -1317.39 ENERGY: 900600 6298.8812 12295.8927 5031.3984 246.7049 -113360.9464 1274.5166 1.1042 0.0000 35249.3387 -52963.1097 308.8328 -88212.4484 -52765.1319 309.3349 -11966.2607 -12.4156 454908.6368 4.3381 8.3670 SMD 900700 -10.5838 -11.4744 1.49569 0 0 -356.058 PRESSURE: 900700 -11091.3 -147.24 131.001 -147.24 -10733.8 -213.427 122.895 -201.765 -12745.7 GPRESSURE: 900700 1026.86 -59.8313 222.133 12.3637 1305.15 -11.2821 29.6695 39.128 -595.219 PRESSAVG: 900700 577.641 -26.0551 112.43 -26.0551 692.016 76.7144 107.752 83.8981 -1307.13 GPRESSAVG: 900700 574.489 -27.1621 112.28 -36.1049 699.352 71.0617 100.952 78.0059 -1303.31 ENERGY: 900700 6398.5924 12309.8565 5028.0145 246.8448 -113552.6623 1198.2061 1.9170 0.0000 35427.8234 -52941.4075 310.3966 -88369.2309 -52756.3069 309.3696 -11523.5974 578.9296 454585.7645 -12.4921 -9.8224 SMD 900800 -10.2677 -11.4663 1.57661 0 0 -361.75 PRESSURE: 900800 -12309.8 -232.665 95.7178 -232.665 -12172.9 119.159 95.9172 123.434 -13858.1 GPRESSURE: 900800 435.539 -79.3219 139.337 -212.574 433.425 106.346 -17.8029 217.78 -1414.43 PRESSAVG: 900800 585.334 -92.682 81.3907 -92.682 797.887 -27.4351 78.7589 -23.7195 -1393.44 GPRESSAVG: 900800 595.387 -87.1917 83.7208 -94.2257 791.646 -13.7916 83.6797 -24.3246 -1396.73 ENERGY: 900800 6549.4663 12255.2506 5045.5188 255.4811 -113656.2002 1207.4323 1.4950 0.0000 35367.4960 -52974.0601 309.8680 -88341.5560 -52797.9140 310.0213 -12780.2825 -181.8205 454838.6222 -3.4069 -3.2308 SMD 900900 -10.4884 -11.2905 1.30174 0 0 -342.722 PRESSURE: 900900 -12050.9 -269.95 83.0679 -269.95 -11238.7 -30.0257 81.9243 -31.1092 -13033.1 GPRESSURE: 900900 587.629 -182.063 -63.3435 -34.3359 984.813 -15.9969 107.922 -99.6293 -860.465 PRESSAVG: 900900 584.084 -22.4006 177.233 -22.4006 694.261 -14.3195 176.655 -9.79025 -1327.41 GPRESSAVG: 900900 567.828 -32.6285 180.367 -10.8415 698.478 -22.3674 173.944 -7.07555 -1332.85 ENERGY: 900900 6415.1345 12240.9651 5033.1734 238.3282 -113504.7440 1119.3491 1.0874 0.0000 35399.0430 -53057.6632 310.1444 -88456.7063 -52881.5865 310.2831 -12107.5856 237.3258 454823.5477 -16.3560 -22.1815 SMD 901000 -10.5426 -11.5448 1.18033 0 0 -334.356 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 901000 -11854.8 112.575 258.509 112.575 -11642.9 -17.5621 256.726 -16.1293 -13317.7 GPRESSURE: 901000 560.164 3.82118 259.096 111.452 779.928 -158.489 13.775 -40.5189 -1082.07 PRESSAVG: 901000 620.698 21.8675 210.336 21.8675 589.644 -5.30738 212.077 -3.4284 -1137.73 GPRESSAVG: 901000 616.153 26.8391 198.388 19.2973 584.209 -8.98729 208.951 -3.37267 -1137.54 TIMING: 901000 CPU: 20936.5, 0.0231292/step Wall: 20936.5, 0.0231292/step, 32.76 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 901000 6462.5161 12292.5083 5002.0047 233.9818 -113476.5943 1050.4931 1.1745 0.0000 35402.5746 -53031.3411 310.1753 -88433.9157 -52849.4912 309.7775 -12271.7902 86.0059 454374.5720 24.2025 20.9417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 901000 WRITING COORDINATES TO DCD FILE AT STEP 901000 WRITING COORDINATES TO RESTART FILE AT STEP 901000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 901000 FINISHED WRITING RESTART VELOCITIES SMD 901100 -10.2771 -11.4614 1.69121 0 0 -369.921 PRESSURE: 901100 -12243.3 117.114 59.6566 117.114 -11433.9 313.839 68.8839 321.882 -13899.6 GPRESSURE: 901100 222.118 -58.8087 30.893 254.397 615.869 203.833 -102.225 217.689 -1795.01 PRESSAVG: 901100 614.437 3.53214 106.048 3.53214 763.804 83.4586 112.18 84.1261 -1340.25 GPRESSAVG: 901100 619.681 1.07179 119.828 -12.4406 757.903 95.4024 106.575 75.7681 -1333.41 ENERGY: 901100 6442.3515 12428.4569 5120.5049 241.7767 -113572.0361 1073.4759 1.4622 0.0000 35230.0258 -53033.9824 308.6636 -88264.0082 -52846.6186 310.0750 -12525.6119 -319.0065 453279.4318 12.6634 14.7249 SMD 901200 -10.6466 -11.5066 1.68831 0 0 -369.789 PRESSURE: 901200 -11096.3 -533.586 147.554 -533.586 -11433.8 274.917 160.122 286.884 -13567.9 GPRESSURE: 901200 524.57 -374.163 167.822 -147.305 697.035 44.7381 247.679 90.0525 -1599.58 PRESSAVG: 901200 573.364 -82.1417 88.1564 -82.1417 697.093 -45.3347 97.5356 -33.0218 -1360.88 GPRESSAVG: 901200 570.116 -78.467 82.2407 -77.2295 695.994 -56.4617 117.283 -25.3897 -1366.52 ENERGY: 901200 6331.6848 12263.9787 4995.8793 247.0024 -113392.2809 1078.4579 1.3997 0.0000 35352.3836 -53121.4944 309.7356 -88473.8780 -52924.0414 309.9037 -12032.6427 -125.9931 453979.1917 -30.1397 -33.4704 SMD 901300 -10.3186 -11.3723 1.79455 0 0 -377.24 PRESSURE: 901300 -11943.8 -102.426 -33.908 -102.426 -11782.6 184.823 -19.5869 184.034 -13543.9 GPRESSURE: 901300 225.099 21.7711 172.314 11.7446 464.109 198.714 143.853 192.691 -1388.76 PRESSAVG: 901300 529.198 -89.9146 114.235 -89.9146 565.823 18.6806 129.436 23.71 -1165.22 GPRESSAVG: 901300 534.166 -91.8223 117.919 -80.3066 574.648 20.8934 119.144 21.4601 -1158.83 ENERGY: 901300 6351.8027 12346.9326 5031.6662 242.1230 -113639.6003 1130.4458 1.2586 0.0000 35497.2381 -53038.1331 311.0047 -88535.3712 -52841.9492 309.9745 -12423.4316 -233.1827 453773.7550 -23.3987 -16.6728 SMD 901400 -10.506 -11.2245 1.61639 0 0 -364.93 PRESSURE: 901400 -11928.2 -256.032 42.818 -256.032 -11651 189.503 50.687 183.164 -13826.4 GPRESSURE: 901400 278.365 -156.958 129.63 -187.835 447.216 153.856 40.7881 282.214 -1748 PRESSAVG: 901400 457.388 6.08793 186.555 6.08793 737.234 41.8273 199.227 34.2659 -1127.98 GPRESSAVG: 901400 462.852 2.01585 184.687 11.0243 737.706 38.0628 199.05 47.0421 -1127.38 ENERGY: 901400 6497.5857 12320.9155 5059.6072 248.7376 -113209.0260 853.0659 1.2419 0.0000 35335.8875 -52891.9848 309.5911 -88227.8722 -52704.1779 310.6075 -12468.5432 -340.8076 455575.8135 22.2150 24.3943 SMD 901500 -10.88 -11.4969 1.57872 0 0 -362.383 PRESSURE: 901500 -11864.3 69.3492 208.481 69.3492 -11523.2 250.964 208.151 245.631 -13838.9 GPRESSURE: 901500 481.639 38.8264 33.0954 81.9952 729.066 185.316 152.653 51.4686 -1530.95 PRESSAVG: 901500 606.641 40.7472 123.171 40.7472 715.1 85.3599 124.525 79.4589 -1316.18 GPRESSAVG: 901500 606.873 34.5044 131.783 28.9241 717.088 86.7093 118.456 70.5038 -1322.55 ENERGY: 901500 6510.9361 12418.0852 5036.1227 255.1605 -113528.6117 1156.6474 1.3052 0.0000 35158.1757 -52992.1789 308.0341 -88150.3546 -52808.5403 310.5049 -12408.8225 -106.7482 453389.4169 1.8547 0.4700 SMD 901600 -10.8096 -11.2442 1.61691 0 0 -365.106 PRESSURE: 901600 -11329.1 8.82939 151.059 8.82939 -11206.4 419.181 155.685 414.798 -13214.6 GPRESSURE: 901600 967.508 -27.8488 -86.424 -120.835 894.527 318.027 -17.1877 367.557 -529.382 PRESSAVG: 901600 585.412 66.2327 101.819 66.2327 613.196 118.768 105.41 113.845 -1137.12 GPRESSAVG: 901600 585.12 67.3313 93.953 75.3775 608.242 125.514 106.868 114.637 -1132.6 ENERGY: 901600 6464.3888 12420.7495 5043.4600 256.4761 -113421.8189 1096.0903 1.1324 0.0000 35093.2803 -53046.2414 307.4655 -88139.5218 -52861.2262 309.2473 -11916.6983 444.2177 453469.0746 20.4949 20.2532 SMD 901700 -10.8975 -11.1423 1.83006 0 0 -379.985 PRESSURE: 901700 -11237.4 173.449 482.715 173.449 -10962.4 322.651 488.296 310.795 -13065.9 GPRESSURE: 901700 889.715 31.3329 301.411 154.902 1158.33 331.245 455.548 421.1 -827.956 PRESSAVG: 901700 616.465 80.2135 92.1139 80.2135 588.985 -7.02018 97.0215 -13.9984 -1205.86 GPRESSAVG: 901700 608.933 79.9349 95.8762 77.6016 595.49 -15.3432 96.9385 -24.9514 -1207.24 ENERGY: 901700 6434.4652 12349.9227 5043.5425 242.6057 -113646.7259 1191.0754 1.3780 0.0000 35300.0641 -53083.6723 309.2772 -88383.7364 -52892.9735 309.9907 -11755.2667 406.6962 454200.7937 -0.1356 -0.9391 SMD 901800 -10.3439 -11.1802 1.69939 0 0 -370.975 PRESSURE: 901800 -10853.7 111.34 -38.1476 111.34 -11103.5 116.248 -34.2339 109.684 -13438.3 GPRESSURE: 901800 1136.3 -15.0556 -27.4704 34.8142 1039.97 157.077 42.9228 278.52 -1129.53 PRESSAVG: 901800 660.647 5.74478 69.0094 5.74478 721.841 60.1249 74.1443 53.2368 -1346.74 GPRESSAVG: 901800 667.808 4.72436 68.726 0.764087 714.553 53.8971 78.3374 71.4563 -1347.99 ENERGY: 901800 6472.2095 12243.9154 5043.5511 240.6423 -113396.8551 1122.6751 0.8772 0.0000 35196.3068 -53076.6776 308.3682 -88272.9844 -52890.0486 309.2408 -11798.4807 348.9116 453881.8384 11.9171 11.4569 SMD 901900 -10.5243 -11.4848 2.00502 0 0 -392.28 PRESSURE: 901900 -11332.2 10.5088 8.19654 10.5088 -11515.4 252.348 10.8357 248.832 -13682.3 GPRESSURE: 901900 750.596 -218.468 170.478 -62.6339 848.32 45.6244 118.053 215.56 -1508.52 PRESSAVG: 901900 599.558 85.1753 23.0215 85.1753 803.595 23.8572 32.255 14.7535 -1335.1 GPRESSAVG: 901900 602.975 99.0645 23.9721 87.273 806.792 31.209 29.534 4.79343 -1331.51 ENERGY: 901900 6380.8738 12367.5229 5033.6252 250.9066 -113611.4694 1134.7263 1.6084 0.0000 35272.0920 -53170.1142 309.0321 -88442.2062 -52985.3851 308.7265 -12176.6295 30.1312 453768.7509 22.6832 26.0856 SMD 902000 -10.7143 -11.3785 1.80287 0 0 -378.304 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 902000 -10888.5 478.992 35.3222 478.992 -11627.5 0.228143 37.6355 -7.28435 -13535.1 GPRESSURE: 902000 1323.3 226.161 144.647 162.43 775.84 -138.919 106.417 -87.925 -1314.34 PRESSAVG: 902000 651.059 127.921 96.0219 127.921 684.119 -13.297 98.0983 -19.3835 -1351.71 GPRESSAVG: 902000 646.059 115.085 91.9439 122.786 685.915 -15.6907 95.357 -15.8739 -1352.71 TIMING: 902000 CPU: 20959.6, 0.0231683/step Wall: 20959.6, 0.0231682/step, 32.8088 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 902000 6444.1300 12297.3611 5030.4509 263.6482 -113708.4451 1242.2107 1.6273 0.0000 35174.4438 -53254.5732 308.1766 -88429.0170 -53074.8542 308.9552 -12017.0275 261.5996 453376.5891 -5.5114 -6.9128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 902000 WRITING COORDINATES TO DCD FILE AT STEP 902000 WRITING COORDINATES TO RESTART FILE AT STEP 902000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 902000 FINISHED WRITING RESTART VELOCITIES SMD 902100 -10.2528 -11.482 1.93037 0 0 -387.232 PRESSURE: 902100 -11607.3 -38.9433 492.79 -38.9433 -11086.8 -530.21 499.222 -545.529 -14093.3 GPRESSURE: 902100 849.395 -119.686 309.699 -56.6016 897.021 -485.427 294.724 -182.978 -1724.18 PRESSAVG: 902100 573.111 43.5765 47.2068 43.5765 696.342 -154.055 51.3484 -164.785 -1307.74 GPRESSAVG: 902100 574.071 58.481 48.4417 39.0768 684.254 -146.71 50.2297 -168.034 -1303.3 ENERGY: 902100 6376.1680 12309.4677 5042.8511 238.8641 -113608.8673 1169.6929 2.5098 0.0000 35234.6883 -53234.6255 308.7044 -88469.3138 -53043.2539 308.5652 -12262.4844 7.4124 453477.5322 -12.7613 -14.9925 SMD 902200 -10.485 -11.4704 1.60597 0 0 -364.763 PRESSURE: 902200 -11273.8 31.9741 47.5472 31.9741 -11551 62.2496 47.2823 58.1136 -14170.1 GPRESSURE: 902200 883.541 178.966 150.819 61.2476 736.639 -273.915 147.553 -143.116 -1616.71 PRESSAVG: 902200 721.094 43.0105 126.446 43.0105 687.977 -36.0914 130.665 -45.8386 -1368.03 GPRESSAVG: 902200 721.059 42.0607 115.897 58.5896 687.716 -45.5561 133.679 -36.6084 -1368.63 ENERGY: 902200 6403.6846 12254.1003 5061.2268 236.7614 -113696.5459 1160.8423 2.2212 0.0000 35231.1023 -53346.6070 308.6730 -88577.7093 -53158.0707 309.2242 -12331.6536 1.1565 453250.9405 13.6795 13.3817 SMD 902300 -10.2177 -11.183 1.16589 0 0 -334.256 PRESSURE: 902300 -11662.2 110.29 113.389 110.29 -11218.4 293.021 116.816 290.763 -13524.3 GPRESSURE: 902300 482.158 240.207 28.6457 361.226 734.569 -103.511 154.641 -20.8719 -1193.49 PRESSAVG: 902300 630.3 -38.6277 48.1022 -38.6277 744.316 -112.155 50.6035 -114.576 -1384.25 GPRESSAVG: 902300 625.558 -52.9876 56.1379 -34.4526 755.475 -114.236 53.5344 -112.604 -1387.56 ENERGY: 902300 6383.3010 12284.4727 5009.5888 232.7422 -113671.6531 1237.2418 0.5657 0.0000 35172.8738 -53350.8671 308.1628 -88523.7408 -53167.1601 308.6067 -12135.0005 7.7444 454915.8724 -3.2120 -2.1746 SMD 902400 -10.3103 -11.24 1.4775 0 0 -355.976 PRESSURE: 902400 -11870 -24.7568 -508.623 -24.7568 -10729.1 73.1116 -501.634 70.2179 -13463 GPRESSURE: 902400 594.371 117.621 -484.105 214.943 1210.63 118.385 -177.339 69.5136 -1103.67 PRESSAVG: 902400 567.294 32.8693 19.9289 32.8693 793.054 10.8135 26.6382 9.11965 -1334.49 GPRESSAVG: 902400 567.755 40.1124 23.1987 11.9953 792.42 11.7557 27.8543 3.21205 -1340.05 ENERGY: 902400 6423.8419 12301.3068 5033.6322 243.4713 -113783.8343 1448.2471 1.0990 0.0000 35136.2414 -53195.9946 307.8419 -88332.2360 -53008.8147 308.6627 -12020.7027 233.7775 454691.3701 8.6180 6.7097 SMD 902500 -10.4679 -11.5092 1.66166 0 0 -368.84 PRESSURE: 902500 -11700 -360.266 -345.339 -360.266 -11754.4 51.8876 -339.663 54.1291 -13861.9 GPRESSURE: 902500 654.585 16.5963 -0.83376 -31.0373 413.855 4.06325 -70.986 85.3049 -1605.21 PRESSAVG: 902500 631.104 -26.0291 4.12625 -26.0291 767.412 -47.2871 10.137 -47.611 -1365.35 GPRESSAVG: 902500 639.352 -32.2863 7.95575 -28.3175 760.102 -37.6741 0.586049 -44.599 -1359.09 ENERGY: 902500 6500.0618 12289.7576 5010.8927 238.9645 -113414.8492 1128.7999 1.1249 0.0000 35096.0227 -53149.2250 307.4895 -88245.2478 -52964.4531 308.2277 -12438.7587 -178.9249 455794.2221 11.0555 13.4549 SMD 902600 -10.0046 -11.2857 1.98473 0 0 -391.356 PRESSURE: 902600 -11215.6 -184.572 -244.693 -184.572 -11210.8 322.428 -224.656 306.537 -12592.1 GPRESSURE: 902600 1224.62 13.6013 4.19934 -96.3145 1078.66 270.773 66.571 185.922 -554.409 PRESSAVG: 902600 682.756 -28.3591 -56.3877 -28.3591 565.351 25.5999 -41.6782 17.9116 -1284.65 GPRESSAVG: 902600 674.675 -17.8666 -65.6548 -22.9448 574.679 28.1294 -31.4381 11.3872 -1289.35 ENERGY: 902600 6396.0448 12288.6539 5017.0849 223.9431 -113666.1735 1392.9099 2.4150 0.0000 35195.0977 -53150.0241 308.3576 -88345.1218 -52964.3616 308.5816 -11672.8399 582.9553 454417.5453 -12.1828 -13.3338 SMD 902700 -10.6536 -11.51 1.54937 0 0 -361.177 PRESSURE: 902700 -12168.2 130.023 133.881 130.023 -11519.6 146.591 139.711 134.644 -13502.7 GPRESSURE: 902700 672.263 295.663 43.3338 -40.7246 831.511 -31.4697 261.015 205.213 -1471.56 PRESSAVG: 902700 676.981 30.0003 31.985 30.0003 690.002 39.5119 39.9655 27.6283 -1315.41 GPRESSAVG: 902700 687.401 24.1247 32.0566 37.2526 684.478 33.3187 42.1871 25.175 -1317.67 ENERGY: 902700 6442.0477 12341.9683 5077.6859 261.4402 -113399.3641 1095.7612 2.4959 0.0000 34966.5907 -53211.3742 306.3555 -88177.9649 -53032.2311 308.5161 -12396.8203 10.7367 454096.5953 17.1897 18.0689 SMD 902800 -10.4987 -11.4445 2.04843 0 0 -395.921 PRESSURE: 902800 -10794.4 28.9001 -20.959 28.9001 -11073.2 283.392 -13.4434 287.956 -13167.2 GPRESSURE: 902800 1363.3 167.783 -29.7079 145.581 1130.54 40.2683 12.6414 250.317 -948.809 PRESSAVG: 902800 708.906 5.74807 -40.8144 5.74807 687.236 -41.6497 -31.6181 -47.6738 -1321.24 GPRESSAVG: 902800 698.674 8.04028 -45.5272 -5.40829 688.548 -37.8541 -33.7784 -49.4559 -1314.04 ENERGY: 902800 6416.4053 12348.7207 5035.9169 232.4420 -113553.6603 1208.2199 2.8576 0.0000 35045.0057 -53264.0922 307.0425 -88309.0979 -53078.8705 308.3841 -11678.2825 515.0100 453039.4573 24.9667 24.3945 SMD 902900 -10.6834 -11.8218 1.57468 0 0 -363.075 PRESSURE: 902900 -11340.5 30.2172 12.8981 30.2172 -11188.6 -279.429 24.9579 -268.336 -13753 GPRESSURE: 902900 789.538 -76.0668 41.7682 -68.3819 759.459 -134.161 44.4971 -39.3816 -1367.31 PRESSAVG: 902900 702.854 32.8671 0.632557 32.8671 727.557 6.16858 12.7978 13.4684 -1315.06 GPRESSAVG: 902900 704.453 33.8212 0.61268 31.3379 721.865 5.55232 15.151 17.4497 -1321.14 ENERGY: 902900 6411.8236 12241.9556 5009.0142 245.9394 -113505.4927 1089.1155 2.6356 0.0000 35134.1536 -53370.8552 307.8236 -88505.0088 -53184.0927 308.5949 -12094.0292 60.5616 453309.9299 38.4518 35.0585 SMD 903000 -10.6618 -11.5492 1.4766 0 0 -356.33 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 903000 -11774.1 74.0209 -406.285 74.0209 -11941.9 -0.973676 -405.735 11.555 -13574.3 GPRESSURE: 903000 442.594 -45.6373 -236.743 -29.9024 411.296 -21.8383 -260.63 58.5759 -1541.94 PRESSAVG: 903000 645.454 34.1665 -73.6669 34.1665 522.766 -27.5713 -66.5792 -16.3391 -1263.09 GPRESSAVG: 903000 645.034 25.8421 -66.8554 41.5865 525.433 -29.7956 -65.358 -9.4737 -1255.36 TIMING: 903000 CPU: 20982.8, 0.0231197/step Wall: 20982.8, 0.0231197/step, 32.7336 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 903000 6455.7690 12293.1236 4996.1744 242.3035 -113660.4962 1086.1407 1.8830 0.0000 35192.3483 -53392.7535 308.3335 -88585.1018 -53209.3793 309.4079 -12430.1276 -229.3485 453230.7609 -31.6232 -28.2969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 903000 WRITING COORDINATES TO DCD FILE AT STEP 903000 WRITING COORDINATES TO RESTART FILE AT STEP 903000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 903000 FINISHED WRITING RESTART VELOCITIES SMD 903100 -10.4073 -11.5664 1.52169 0 0 -359.532 PRESSURE: 903100 -11247.6 275.092 -173.701 275.092 -11551.4 -130.001 -170.084 -109.511 -13295.1 GPRESSURE: 903100 805.567 193.629 36.6868 261.1 664.412 26.2712 -135.825 -0.770335 -1088.9 PRESSAVG: 903100 730.635 21.673 -65.9117 21.673 531.095 -37.4031 -62.063 -24.6189 -1207.37 GPRESSAVG: 903100 742.517 26.906 -71.7315 15.0247 531.551 -36.3728 -66.7498 -25.3601 -1212.21 ENERGY: 903100 6473.7681 12289.4152 5067.0454 248.5517 -113510.6063 979.5673 3.1385 0.0000 35081.8793 -53367.2408 307.3656 -88449.1201 -53180.8718 308.6819 -12031.3649 127.0252 453645.0461 18.1189 20.6206 SMD 903200 -10.5177 -11.3584 1.51251 0 0 -358.964 PRESSURE: 903200 -11621.3 183.315 30.0277 183.315 -12148.1 59.2748 29.7769 73.8263 -13764.8 GPRESSURE: 903200 432.94 53.6194 94.5773 163.496 252.795 15.8061 211.503 79.6552 -1490.82 PRESSAVG: 903200 797.46 52.6992 71.4436 52.6992 598.629 19.4006 73.716 39.1103 -1301.87 GPRESSAVG: 903200 787.258 47.2694 78.8338 70.2375 605.037 13.765 68.2599 39.9106 -1298.38 ENERGY: 903200 6372.3454 12398.1808 5018.4122 254.8506 -113816.4027 1121.6444 2.0820 0.0000 35252.2083 -53396.6790 308.8579 -88648.8872 -53213.7542 308.6821 -12511.4024 -268.3620 453618.4871 31.4059 31.3040 SMD 903300 -10.3782 -11.5709 1.62062 0 0 -366.545 PRESSURE: 903300 -11674.5 137.371 85.1525 137.371 -11729.4 14.1504 93.7072 27.0531 -13677.1 GPRESSURE: 903300 483.089 128.845 74.1726 79.3082 658.595 116.304 97.1389 117.509 -1430.4 PRESSAVG: 903300 731.518 -50.7291 32.6949 -50.7291 479.731 -68.4049 34.3366 -55.4706 -1321.02 GPRESSAVG: 903300 729.309 -50.2796 36.0885 -48.4167 484.571 -63.9709 34.3965 -60.0352 -1317.76 ENERGY: 903300 6406.3211 12317.6637 5047.2794 234.4671 -113330.7966 985.8098 2.6055 0.0000 35057.1406 -53279.5093 307.1489 -88336.6499 -53093.2120 308.5046 -12360.3688 -96.2396 454020.0686 -36.5900 -34.6257 SMD 903400 -10.5003 -11.3369 1.76604 0 0 -376.718 PRESSURE: 903400 -11547 -4.93275 -328.388 -4.93275 -12271.6 -29.5042 -317.855 -22.4336 -12988.9 GPRESSURE: 903400 626.47 167.303 -303.077 135.31 388.037 -125.266 -331.039 -8.19174 -966.748 PRESSAVG: 903400 712.231 26.3028 31.9047 26.3028 602.275 -80.155 44.2328 -69.6914 -1306.17 GPRESSAVG: 903400 715.364 40.3854 24.2122 26.731 589.656 -77.8167 46.6971 -65.8641 -1314.51 ENERGY: 903400 6397.3793 12423.1565 4998.9002 244.0220 -113490.1764 1038.7664 3.2215 0.0000 35097.6629 -53287.0675 307.5039 -88384.7304 -53102.2493 308.3816 -12269.1664 15.9197 454670.2375 2.7776 -3.1617 SMD 903500 -10.8025 -11.0709 1.73202 0 0 -374.424 PRESSURE: 903500 -11750.6 -601.623 118.684 -601.623 -11863.6 -148.611 123.762 -155.9 -13375.3 GPRESSURE: 903500 401.639 -491.845 91.0784 -321.407 621.485 -110.169 20.4834 -101.774 -1487.65 PRESSAVG: 903500 626.151 -83.5753 23.6496 -83.5753 559.149 -66.7149 31.6747 -66.8026 -1273.5 GPRESSAVG: 903500 622.752 -88.3446 13.1182 -90.1714 562.453 -68.5011 30.9902 -68.6509 -1271.74 ENERGY: 903500 6469.3463 12304.7254 4970.9153 238.5443 -113484.5773 1125.5911 2.5932 0.0000 34956.2848 -53416.5768 306.2652 -88372.8616 -53235.5400 308.3691 -12329.8475 -154.8407 454236.8393 -29.3995 -28.8444 SMD 903600 -10.5347 -11.0775 1.76561 0 0 -376.827 PRESSURE: 903600 -11417.1 16.6685 181.919 16.6685 -11676.2 -382.204 183.798 -393.76 -13092.2 GPRESSURE: 903600 672.615 -25.5866 139.723 -47.5831 597.737 -157.004 20.0211 -264.389 -1130.13 PRESSAVG: 903600 709.767 -47.6406 48.3171 -47.6406 603.923 -78.8945 51.406 -87.805 -1264.12 GPRESSAVG: 903600 712.123 -48.6926 58.9482 -58.4473 600.189 -74.212 41.1405 -88.2978 -1265.73 ENERGY: 903600 6369.5116 12316.6711 4962.6800 250.2511 -113475.7602 1144.0658 2.6829 0.0000 34894.9376 -53534.9602 305.7277 -88429.8978 -53345.2194 307.0702 -12061.8019 46.7405 454614.9826 16.5227 15.5259 SMD 903700 -10.9961 -11.1713 2.14395 0 0 -403.183 PRESSURE: 903700 -11965.3 -189.349 337.322 -189.349 -12010.8 35.7145 335.493 34.3232 -13471.1 GPRESSURE: 903700 444.589 -151.702 166.975 -201.967 251.041 -25.4388 96.2272 -20.9832 -1497.89 PRESSAVG: 903700 687.208 -52.2573 -28.3909 -52.2573 560.278 9.14919 -28.3303 0.606115 -1232.96 GPRESSAVG: 903700 695.242 -57.2192 -26.2377 -40.7051 565.114 -1.95095 -25.3931 2.34649 -1227.59 ENERGY: 903700 6371.3040 12211.6116 5015.3846 252.5881 -113741.0280 1156.0678 1.8681 0.0000 35207.3096 -53524.8942 308.4645 -88732.2038 -53335.3478 308.1693 -12482.4123 -267.4185 453622.6781 4.8417 10.9221 SMD 903800 -10.5315 -11.2413 2.20164 0 0 -407.261 PRESSURE: 903800 -11027.8 -414.292 457.837 -414.292 -11226.4 227.482 449.621 227.259 -12943.9 GPRESSURE: 903800 1276.88 -185.301 213.717 -219.214 898.357 200.778 279.573 9.91091 -926.755 PRESSAVG: 903800 750.249 -64.0542 114.464 -64.0542 514.024 -12.2336 113.391 -12.8931 -1247.54 GPRESSAVG: 903800 746.311 -62.4269 108.446 -69.6305 510.409 -8.64495 118.284 -9.69927 -1251.22 ENERGY: 903800 6345.9691 12348.3693 5033.6781 251.5781 -113803.8851 1159.1650 2.6726 0.0000 35099.6522 -53562.8006 307.5213 -88662.4528 -53380.5982 307.7328 -11732.6998 416.1591 453815.8971 5.5777 1.8325 SMD 903900 -10.3884 -11.8488 2.27504 0 0 -412.43 PRESSURE: 903900 -11944.1 283.798 38.1952 283.798 -11649.5 -149.205 34.6935 -152.963 -13547.6 GPRESSURE: 903900 450.619 164.149 -119.086 204.462 638.814 -9.40419 57.3239 -155.647 -1368.44 PRESSAVG: 903900 585.125 45.3943 -18.6822 45.3943 651.6 20.0831 -28.6314 20.4511 -1201.43 GPRESSAVG: 903900 582.944 55.5455 -23.1321 35.2209 660.78 27.455 -24.6203 23.177 -1202.76 ENERGY: 903900 6317.1027 12311.2566 5011.0206 235.9914 -113815.6407 1078.6582 2.3311 0.0000 35292.8002 -53566.4799 309.2136 -88859.2801 -53371.7618 307.3727 -12380.3933 -93.0036 453126.6911 11.7648 13.6563 SMD 904000 -10.7648 -11.5712 1.78278 0 0 -378.298 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 904000 -11558.4 -292.274 -100.945 -292.274 -12047.4 -12.0904 -108.14 -8.2196 -13562.9 GPRESSURE: 904000 560.232 -213.669 -196.277 -92.3778 518.957 150.861 -71.3807 -47.1284 -1262.72 PRESSAVG: 904000 639.525 -73.2996 64.9796 -73.2996 490.054 19.393 60.4579 17.4759 -1210.56 GPRESSAVG: 904000 635.239 -81.2208 75.7862 -56.9428 480.827 14.4995 57.2186 10.7148 -1205.43 TIMING: 904000 CPU: 21005.9, 0.0231933/step Wall: 21005.9, 0.0231933/step, 32.8314 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 904000 6266.2884 12271.0456 4999.9620 255.3262 -113323.8248 884.3847 2.2313 0.0000 35071.4616 -53573.1250 307.2743 -88644.5866 -53378.7145 307.2058 -12389.5979 -61.1781 453837.9434 -26.9929 -29.7872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 904000 WRITING COORDINATES TO DCD FILE AT STEP 904000 WRITING COORDINATES TO RESTART FILE AT STEP 904000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 904000 FINISHED WRITING RESTART VELOCITIES SMD 904100 -10.9182 -11.5641 2.10487 0 0 -400.746 PRESSURE: 904100 -11736.8 -355.39 301.786 -355.39 -11833.7 5.84573 298.929 -2.87219 -12826.5 GPRESSURE: 904100 531.563 -215.678 147.592 -163.126 696.907 -3.10652 304.394 217.342 -684.659 PRESSAVG: 904100 555.642 -106.82 65.4257 -106.82 576.947 -72.0359 62.1669 -73.9033 -1092.79 GPRESSAVG: 904100 561.137 -111.659 71.4259 -105.485 577.4 -70.2168 61.9425 -77.1317 -1095.36 ENERGY: 904100 6399.7538 12106.5815 5018.8577 257.7708 -113578.8062 1163.6828 1.4791 0.0000 35016.2922 -53614.3881 306.7910 -88630.6803 -53429.5348 307.3584 -12132.3303 181.2701 453856.9619 13.2657 14.3919 SMD 904200 -10.6757 -11.6114 1.99405 0 0 -393.116 PRESSURE: 904200 -11337.1 -84.7706 115.161 -84.7706 -12208.4 -111.772 121.711 -116.614 -13715.7 GPRESSURE: 904200 509.814 -48.7859 73.5358 -22.0282 146.733 -62.562 62.1241 -122.227 -1588.31 PRESSAVG: 904200 632.961 -137.663 66.6222 -137.663 446.738 -85.3508 66.7183 -90.7923 -1086.25 GPRESSAVG: 904200 629.472 -129.757 55.2947 -138.473 442.798 -81.4992 61.3837 -87.6245 -1082.47 ENERGY: 904200 6329.3080 12331.9348 5053.2207 261.9390 -113521.5194 1045.2501 1.3845 0.0000 34976.8722 -53521.6100 306.4456 -88498.4823 -53327.3610 307.2686 -12420.4082 -310.5889 454585.0183 -2.1839 -3.4017 LDB: ============= START OF LOAD BALANCING ============== 21055 LDB: ============== END OF LOAD BALANCING =============== 21055 SMD 904300 -10.4164 -11.459 1.83235 0 0 -381.95 PRESSURE: 904300 -11428 -12.0787 -4.95565 -12.0787 -11811.8 -166.598 2.35157 -161.293 -13616.5 GPRESSURE: 904300 683.241 161.594 29.12 33.0991 415.624 -49.6837 24.0371 10.626 -1684.05 PRESSAVG: 904300 665.098 -16.113 -27.0385 -16.113 519.53 42.0464 -22.6833 43.7664 -1150.99 GPRESSAVG: 904300 658.701 -15.8741 -26.13 -20.686 526.874 46.0056 -19.5637 42.5215 -1152.98 ENERGY: 904300 6341.1396 12171.1082 4997.6401 253.4455 -113309.1857 678.6186 0.8772 0.0000 35253.9429 -53612.4135 308.8731 -88866.3565 -53423.3492 307.0994 -12285.4488 -195.0610 454418.5923 11.2140 10.8661 LDB: ============= START OF LOAD BALANCING ============== 21057.3 LDB: TIME 21057.3 LOAD: AVG 1.54608 MAX 1.60066 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26185 LDB: TIME 21057.3 LOAD: AVG 1.54608 MAX 1.60066 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26185 LDB: ============== END OF LOAD BALANCING =============== 21057.3 SMD 904400 -10.4585 -11.846 1.77369 0 0 -377.944 PRESSURE: 904400 -11285.3 -67.3468 -421.403 -67.3468 -11236.5 -265.06 -409.24 -273.68 -13099.4 GPRESSURE: 904400 809.108 -53.419 -245.86 -134.203 706.281 -235.741 -297.924 -84.3578 -1074.23 PRESSAVG: 904400 648.405 12.055 -36.4367 12.055 438.364 43.8319 -24.9445 43.0116 -1050.2 GPRESSAVG: 904400 659.19 12.1292 -34.2727 6.8426 441.433 25.8825 -28.5175 40.6735 -1057.79 ENERGY: 904400 6390.7143 12236.2356 5074.0745 257.5421 -113367.7885 948.6802 1.1407 0.0000 34893.7192 -53565.6817 305.7171 -88459.4009 -53389.4317 307.6610 -11873.7016 147.0529 454001.9643 12.1886 14.2788 SMD 904500 -10.566 -11.6869 1.75766 0 0 -376.9 PRESSURE: 904500 -11557.8 160.601 35.6225 160.601 -11787.4 -263.554 50.3586 -260.683 -13061.9 GPRESSURE: 904500 883.612 77.3709 178.766 87.0868 835.81 -220.272 185.997 -49.5544 -1063.66 PRESSAVG: 904500 687.313 -3.61902 -39.7886 -3.61902 513.644 -34.4485 -27.9143 -32.4058 -1219.66 GPRESSAVG: 904500 681.43 -16.3911 -44.6059 12.0051 515.64 -27.3071 -10.0834 -23.358 -1210.7 ENERGY: 904500 6424.0400 12145.9394 5004.3654 245.3372 -113987.6798 1360.6623 0.9216 0.0000 35243.0536 -53563.3603 308.7777 -88806.4139 -53377.3777 308.3261 -12135.6551 218.5867 453932.7375 -6.2359 -4.5438 SMD 904600 -10.3653 -11.7763 1.55715 0 0 -363.038 PRESSURE: 904600 -11997.5 96.7462 -74.5476 96.7462 -12280.4 51.2363 -56.1329 45.0477 -13286.8 GPRESSURE: 904600 457.578 187.13 119.857 211.176 310.347 63.4797 29.8907 -85.8177 -1311.96 PRESSAVG: 904600 725.19 40.5207 54.6192 40.5207 515.665 12.9522 71.3606 10.5705 -1189.21 GPRESSAVG: 904600 726.45 59.609 66.6457 37.4221 515.147 8.24517 53.1914 1.35143 -1191.29 ENERGY: 904600 6422.0137 12241.3247 4988.2920 234.0640 -113415.6363 1233.5109 1.1641 0.0000 34794.1601 -53501.1069 304.8448 -88295.2670 -53321.5154 307.5201 -12521.5602 -181.3448 456228.4804 17.2138 16.7684 SMD 904700 -10.4887 -11.8387 1.6209 0 0 -367.537 PRESSURE: 904700 -11643.7 -166.198 271.174 -166.198 -11908.1 98.029 282.061 101.331 -13426.7 GPRESSURE: 904700 474.477 54.8474 170.237 86.3605 613.722 62.7726 246.882 -117.141 -1126.83 PRESSAVG: 904700 647.829 -24.3392 60.3288 -24.3392 481.083 47.2401 72.3436 52.2176 -1131.53 GPRESSAVG: 904700 644.9 -30.5463 53.2442 -28.2725 476.36 50.8134 69.6972 44.5421 -1135.37 ENERGY: 904700 6391.1658 12275.8083 4970.7301 251.2664 -113711.9221 1280.5013 0.9060 0.0000 35019.2004 -53522.3439 306.8165 -88541.5443 -53340.0716 307.7009 -12326.1553 -12.8767 455386.3368 -0.8733 -4.7049 SMD 904800 -10.2381 -11.5821 1.7866 0 0 -379.119 PRESSURE: 904800 -11646.4 -683.91 139.22 -683.91 -11586.6 -215.008 155.394 -218.259 -13485.7 GPRESSURE: 904800 530.404 -148.762 81.8038 -356.044 717.419 -66.7462 222.243 -322.4 -1273.02 PRESSAVG: 904800 705.456 -71.6956 114.818 -71.6956 569.667 -13.5083 134.13 -20.1302 -1262.62 GPRESSAVG: 904800 705.48 -70.9425 110.769 -82.7289 562.794 -14.921 139.553 -10.5509 -1251.75 ENERGY: 904800 6326.5151 12176.0100 5040.3833 258.6947 -113718.4647 1187.6128 1.1006 0.0000 35194.6504 -53533.4978 308.3536 -88728.1481 -53349.8178 307.9443 -12239.5518 -8.3982 456222.2598 4.1670 5.5072 SMD 904900 -10.3324 -11.7126 1.76731 0 0 -377.848 PRESSURE: 904900 -11359 -259.729 -57.6453 -259.729 -11391.2 77.3062 -33.8749 63.5695 -12932.9 GPRESSURE: 904900 856.065 -5.68093 46.7373 -174.873 783.549 -209.063 87.5674 -107.183 -907.372 PRESSAVG: 904900 505.183 -94.5556 -8.80182 -94.5556 549.985 7.85503 9.49799 -1.16668 -1037.82 GPRESSAVG: 904900 509.647 -100.402 2.42491 -86.7511 556.682 9.33485 7.60818 -6.86457 -1048.03 ENERGY: 904900 6382.5743 12216.1987 4981.5263 251.2148 -113624.4761 1232.4586 1.4605 0.0000 35066.7124 -53492.3305 307.2327 -88559.0429 -53313.6717 307.8569 -11894.3615 244.0805 454902.8519 5.7809 6.1006 SMD 905000 -10.1322 -11.4538 1.92853 0 0 -389.119 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 905000 -11894.2 8.84727 51.2652 8.84727 -11788.2 381.475 76.3533 372.154 -13955.4 GPRESSURE: 905000 492.949 13.0308 124.383 -52.4534 345.839 121.642 80.5233 9.33891 -1651.78 PRESSAVG: 905000 554.63 -39.6831 86.8567 -39.6831 590.968 -4.82891 111.418 -16.8896 -1152.65 GPRESSAVG: 905000 554.556 -43.7339 77.784 -39.9322 592.169 7.41857 106.234 -18.3309 -1154.62 TIMING: 905000 CPU: 21029.1, 0.0231912/step Wall: 21029.1, 0.0231912/step, 32.822 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 905000 6339.0163 12155.3494 4977.0503 257.7430 -113161.1582 963.5663 2.7362 0.0000 34994.2632 -53471.4335 306.5980 -88465.6966 -53281.1280 307.9183 -12545.9593 -270.9966 454532.1312 -2.3499 -2.6325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 905000 WRITING COORDINATES TO DCD FILE AT STEP 905000 WRITING COORDINATES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART VELOCITIES SMD 905100 -10.3914 -11.6152 1.73769 0 0 -375.929 PRESSURE: 905100 -10912.8 51.7347 157.783 51.7347 -11684.7 676.562 185.78 659.529 -13007 GPRESSURE: 905100 1038.99 239.014 182.688 93.712 558.056 430.463 187.607 402.655 -739.592 PRESSAVG: 905100 761.373 57.4466 53.6102 57.4466 518.45 50.6195 79.9523 36.9437 -1167.21 GPRESSAVG: 905100 757.155 48.9974 49.6344 46.3247 517.672 38.9893 80.704 38.285 -1160.97 ENERGY: 905100 6329.4996 12271.2069 5026.2301 252.0416 -113896.4344 1413.7488 3.1347 0.0000 35126.9256 -53473.6471 307.7603 -88600.5727 -53285.8880 307.6011 -11868.1821 285.8169 453906.1453 37.5364 37.9540 SMD 905200 -10.2866 -11.7392 1.64062 0 0 -369.255 PRESSURE: 905200 -11626.4 -64.9536 -90.4605 -64.9536 -11978.6 98.6159 -71.8744 78.4423 -13658.9 GPRESSURE: 905200 365.501 -84.7931 -98.245 121.199 231.835 -35.1594 186.465 199.361 -1528.11 PRESSAVG: 905200 665.998 -12.779 76.9966 -12.779 595.511 21.3867 101.233 0.106527 -1240.08 GPRESSAVG: 905200 670.018 1.51714 91.2875 -10.7252 589.716 22.6901 111.819 14.1591 -1236.71 ENERGY: 905200 6355.1460 12317.0830 4988.3494 273.0674 -113548.2648 1085.3879 3.1136 0.0000 35124.0090 -53402.1086 307.7347 -88526.1176 -53217.8493 308.3949 -12421.2878 -310.2596 455025.7684 7.1439 7.6759 SMD 905300 -10.3791 -11.8927 1.33986 0 0 -348.428 PRESSURE: 905300 -11475.2 -57.8003 530.613 -57.8003 -11952.6 -19.8864 550.896 -37.8655 -13269 GPRESSURE: 905300 772.857 -31.9952 449.606 185.983 661.942 -80.5734 407.512 -29.6068 -1015.62 PRESSAVG: 905300 631.405 69.4377 110.706 69.4377 597.225 55.2338 126.374 41.3316 -1227.9 GPRESSAVG: 905300 640.768 66.9839 110.62 75.3154 605.953 58.0671 124.698 28.2778 -1227.67 ENERGY: 905300 6354.6320 12245.8027 4995.3010 260.8397 -113577.8685 1284.8206 2.7459 0.0000 35093.4566 -53340.2699 307.4670 -88433.7266 -53151.2308 308.5088 -12232.3020 139.7275 454686.0417 0.2447 6.3511 SMD 905400 -10.3366 -11.7524 1.80271 0 0 -380.655 PRESSURE: 905400 -12374.7 -347.191 256.28 -347.191 -11829.5 367.62 267.61 364.862 -13104.4 GPRESSURE: 905400 226.883 -298.079 225.161 -262.894 716.382 226.802 1.92165 98.3906 -1014.59 PRESSAVG: 905400 562.467 -20.6707 187.776 -20.6707 594.687 10.1588 201.209 -1.08675 -1182.56 GPRESSAVG: 905400 553.746 -24.4258 178.288 -12.1351 600.541 10.3541 192.66 9.11993 -1190.76 ENERGY: 905400 6459.4499 12200.8557 5008.7197 253.3226 -113747.3988 1366.4103 2.0945 0.0000 35106.0142 -53350.5319 307.5771 -88456.5461 -53168.1327 308.6118 -12436.2078 -23.7739 454417.1107 -8.4686 -12.1582 SMD 905500 -10.2688 -11.696 1.69362 0 0 -373.145 PRESSURE: 905500 -11940.2 281.823 18.5648 281.823 -11092.8 148.82 32.2839 151.543 -13149 GPRESSURE: 905500 533.794 223.982 80.011 245.423 1187.66 12.1398 81.6676 -17.596 -941.617 PRESSAVG: 905500 535.391 -19.2386 33.4858 -19.2386 640.983 30.9968 48.6204 30.5969 -1188.49 GPRESSAVG: 905500 534.299 -4.72759 35.6901 -35.3093 624.038 25.153 49.5152 22.1456 -1184.6 ENERGY: 905500 6428.9556 12232.3116 4963.5412 237.6846 -113818.9763 1350.3688 0.7666 0.0000 35173.0871 -53432.2607 308.1647 -88605.3478 -53245.9991 308.6599 -12060.6783 259.9449 452919.3069 -4.0381 -8.7556 SMD 905600 -10.4388 -11.52 1.80558 0 0 -380.994 PRESSURE: 905600 -11533.6 40.1153 242.457 40.1153 -11648.8 128.295 259.597 132.683 -13457.5 GPRESSURE: 905600 639.832 27.6495 65.4649 -44.3998 679.133 117.67 5.27677 -92.8212 -1227.59 PRESSAVG: 905600 640.725 124.521 141.929 124.521 669.718 -74.3383 159.023 -73.1049 -1340.82 GPRESSAVG: 905600 639.712 112.498 138.889 138.695 675.255 -75.8864 162.921 -68.3912 -1332.66 ENERGY: 905600 6421.1997 12165.3912 5013.7434 227.8456 -113575.8601 1111.8691 0.6575 0.0000 35172.3244 -53462.8293 308.1580 -88635.1537 -53272.5292 308.3479 -12213.3322 30.4566 454746.9005 -10.1257 -5.8991 SMD 905700 -10.5174 -11.6338 1.60719 0 0 -367.279 PRESSURE: 905700 -11773.4 3.76448 185.213 3.76448 -11663.2 -120.764 188.746 -121.916 -13368.3 GPRESSURE: 905700 374.391 -61.7335 -66.3621 -17.3197 412.296 -190.522 -160.482 -173.751 -1235.57 PRESSAVG: 905700 520.01 152.255 98.7462 152.255 622.617 -31.9015 108.41 -29.4543 -1228.3 GPRESSAVG: 905700 519.15 144.523 97.6265 153.494 623.182 -32.3035 100.345 -37.3171 -1230.96 ENERGY: 905700 6387.2688 12245.7857 4994.4115 231.4591 -113618.2907 1078.2182 1.4722 0.0000 35213.8337 -53465.8416 308.5217 -88679.6753 -53279.1811 308.0339 -12268.2953 -149.6281 453675.1855 -28.5578 -29.5421 SMD 905800 -10.2726 -11.6584 1.97558 0 0 -392.944 PRESSURE: 905800 -11588.4 181.294 448.077 181.294 -11669.8 31.0653 447.338 33.7187 -13544.5 GPRESSURE: 905800 731.767 73.3381 179.518 86.675 436.979 274.441 358.475 134.742 -1371.23 PRESSAVG: 905800 607.21 125.832 131.753 125.832 615.159 87.8842 130.963 88.4396 -1122.2 GPRESSAVG: 905800 610.823 141.641 130.223 123.364 616.083 83.7413 138.046 85.9503 -1129.21 ENERGY: 905800 6293.1362 12346.6130 5021.2086 249.3214 -113666.7291 1201.0350 1.1063 0.0000 35058.7324 -53495.5763 307.1628 -88554.3087 -53306.4326 308.2433 -12267.5730 -67.4956 455343.5999 33.3892 32.5670 SMD 905900 -10.4943 -11.7768 1.76264 0 0 -378.218 PRESSURE: 905900 -12082.3 157.413 439.553 157.413 -11588.9 172.831 449.901 172.66 -14379.3 GPRESSURE: 905900 240.521 233.742 413.337 292.745 477.245 184.259 268.056 342.356 -2425.67 PRESSAVG: 905900 624.893 136.57 67.7831 136.57 622.776 20.73 75.4543 21.1922 -1313.7 GPRESSAVG: 905900 632.085 127.96 78.3857 132.984 630.304 36.2296 66.6071 17.4301 -1315.26 ENERGY: 905900 6377.0492 12319.8442 4944.1840 243.3213 -113458.0952 1033.9847 0.9381 0.0000 35055.9783 -53482.7953 307.1387 -88538.7736 -53296.4046 307.2729 -12683.4933 -569.3002 456313.0044 -22.0112 -17.6244 SMD 906000 -10.1715 -11.7095 1.79128 0 0 -380.278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 906000 -11890.2 -24.3223 389.295 -24.3223 -11710.6 62.1476 408.03 48.7709 -13798.2 GPRESSURE: 906000 332.104 22.3664 301.813 54.8528 559.718 -47.7387 185.431 66.6081 -1597.54 PRESSAVG: 906000 597.038 106.973 185.611 106.973 627.106 -12.3014 195.996 -13.1052 -1207.83 GPRESSAVG: 906000 591.518 99.2025 182.364 111.81 617.953 -22.3741 187.123 -9.29528 -1198.61 TIMING: 906000 CPU: 21052.3, 0.0232071/step Wall: 21052.3, 0.0232071/step, 32.8381 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 906000 6377.9612 12345.1462 4961.3527 230.9795 -113515.8112 1153.1741 1.3633 0.0000 35058.0944 -53387.7398 307.1572 -88445.8342 -53206.0593 307.8599 -12466.2972 -235.2404 455848.4222 5.4384 3.6196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 906000 WRITING COORDINATES TO DCD FILE AT STEP 906000 WRITING COORDINATES TO RESTART FILE AT STEP 906000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 906000 FINISHED WRITING RESTART VELOCITIES SMD 906100 -10.5555 -11.5409 1.66362 0 0 -371.478 PRESSURE: 906100 -11659.9 -107.978 313.799 -107.978 -11987.2 -48.735 330.314 -57.102 -13640.1 GPRESSURE: 906100 764.781 48.393 132.558 -66.0667 650.191 -67.1597 171.894 33.2345 -1204.14 PRESSAVG: 906100 554.945 137.936 190.832 137.936 678.255 -4.21155 206.654 -16.5631 -1139.29 GPRESSAVG: 906100 553.774 135.989 183.208 133.673 679.626 -4.92121 214.735 -10.5609 -1150.42 ENERGY: 906100 6367.1161 12225.3595 5040.7986 239.6826 -113734.0179 1253.5350 2.2648 0.0000 35231.7642 -53373.4970 308.6788 -88605.2612 -53183.4453 309.1639 -12429.0521 70.2759 454645.3952 31.3022 27.6609 SMD 906200 -10.2315 -11.6657 1.39648 0 0 -352.987 PRESSURE: 906200 -12150.1 270.502 466.947 270.502 -12118.3 -206.723 487.26 -217.299 -13822.7 GPRESSURE: 906200 407.664 309.912 228.213 274.533 599.062 -213.944 177.883 -161.967 -1528.15 PRESSAVG: 906200 603.226 139.821 193.846 139.821 690.464 16.5916 212.255 7.76683 -1307.56 GPRESSAVG: 906200 606.557 153.34 193.937 130.851 687.139 20.6954 231.265 7.16038 -1306.75 ENERGY: 906200 6318.2105 12295.9460 5031.7618 235.8415 -113515.7292 1279.1143 1.6066 0.0000 34972.2576 -53380.9908 306.4052 -88353.2484 -53193.9214 308.4417 -12697.0301 -173.8063 454415.6433 -4.6230 -4.3499 SMD 906300 -10.4607 -11.3068 1.55114 0 0 -363.802 PRESSURE: 906300 -11439.3 38.8373 54.0679 38.8373 -11273.3 81.583 50.7929 72.4662 -13158 GPRESSURE: 906300 836.643 243.62 -132.636 47.1786 907.348 151.68 -2.26273 -47.8178 -1128.57 PRESSAVG: 906300 467.53 96.7408 133.408 96.7408 697.132 -9.2424 143.697 -20.4599 -1099.54 GPRESSAVG: 906300 459.927 102.626 142.479 100.757 701.065 -5.77441 135.627 -19.4804 -1103.78 ENERGY: 906300 6305.4125 12142.1407 5018.1133 245.8619 -113720.7346 1427.0746 1.2727 0.0000 35271.3472 -53309.5116 309.0256 -88580.8589 -53130.3076 308.4670 -11956.8648 205.1401 453876.3684 21.7066 19.0694 SMD 906400 -10.5815 -11.5333 1.58556 0 0 -366.263 PRESSURE: 906400 -11503.2 -234.021 230.27 -234.021 -10605.8 202.366 234.587 193.623 -12668.6 GPRESSURE: 906400 597.083 -294.038 51.7076 -182.118 876.621 53.8687 21.434 106.799 -849.046 PRESSAVG: 906400 482.815 7.61256 105.795 7.61256 690.072 37.2063 108.755 25.33 -1177.65 GPRESSAVG: 906400 484.019 2.85526 104.647 6.4997 684.479 19.4447 107.293 24.5293 -1172.08 ENERGY: 906400 6230.4555 12079.7908 5050.4399 254.7533 -113286.5204 1170.4033 1.0443 0.0000 35111.3241 -53388.3093 307.6236 -88499.6334 -53194.4614 307.6953 -11592.5434 208.2197 454431.4817 -1.5892 -1.1929 SMD 906500 -10.1683 -11.4648 2.13373 0 0 -404.419 PRESSURE: 906500 -12281.3 -475.481 123.878 -475.481 -11348.2 333.298 123.709 327.782 -13014.6 GPRESSURE: 906500 222.707 -122.941 -136.034 -90.296 491.497 201.548 76.944 144.74 -1181.96 PRESSAVG: 906500 477.588 -93.968 66.584 -93.968 681.924 71.721 66.7578 67.0898 -1105.2 GPRESSAVG: 906500 486.132 -92.0518 61.2028 -87.4703 686.63 92.3198 66.7619 67.2411 -1099.93 ENERGY: 906500 6457.1572 12138.5010 5024.3615 259.3531 -113566.8782 1067.3121 2.8527 0.0000 35300.4644 -53316.8763 309.2807 -88617.3407 -53133.4873 308.3629 -12214.6744 -155.9190 454359.9187 18.1029 24.2782 SMD 906600 -10.2404 -11.591 1.90698 0 0 -388.733 PRESSURE: 906600 -12208.7 -352.367 -35.2485 -352.367 -11635.1 356.428 -36.9612 352.167 -13198.6 GPRESSURE: 906600 534.611 -244.618 0.313158 -257.915 457.268 297.575 51.7552 418.425 -1270.43 PRESSAVG: 906600 444.375 -21.0477 149.684 -21.0477 551.03 168.723 150.146 162.169 -1031.56 GPRESSAVG: 906600 450.94 -25.4627 150.73 -25.5745 552.755 158.53 148.76 171.786 -1038.12 ENERGY: 906600 6468.8044 12127.0862 4981.0307 247.4795 -113488.5013 1280.6890 4.1743 0.0000 35064.4423 -53314.7950 307.2128 -88379.2373 -53129.2288 309.0385 -12347.4661 -92.8513 455248.1670 -12.0533 -11.4759 SMD 906700 -10.1884 -11.6797 1.64691 0 0 -370.734 PRESSURE: 906700 -11821.6 -269.312 109.821 -269.312 -11565 -301.471 111.755 -297.137 -13477.5 GPRESSURE: 906700 631.082 -181.309 62.5809 -105.134 611.017 -197.219 31.2578 -207.659 -1140.11 PRESSAVG: 906700 557.078 -8.48397 105.593 -8.48397 614.116 90.8657 107.147 93.6158 -1163.62 GPRESSAVG: 906700 550.293 -21.7382 105.763 -8.37712 612.468 100.056 110.432 80.0316 -1161.78 ENERGY: 906700 6390.1039 12279.8704 5038.8300 224.2433 -113549.6818 1177.0680 1.8064 0.0000 35187.0035 -53250.7562 308.2866 -88437.7597 -53060.8249 308.6214 -12288.0198 33.9979 455595.9545 2.5259 0.3261 SMD 906800 -10.2793 -11.6487 1.43983 0 0 -356.415 PRESSURE: 906800 -12149.8 -171.808 67.9429 -171.808 -11624.3 259.116 71.9164 258.447 -13759.7 GPRESSURE: 906800 131.726 20.3836 -170.765 54.3164 505.019 200.074 -36.2413 244.114 -1343.89 PRESSAVG: 906800 540.126 -81.32 -3.65871 -81.32 645.845 112.133 -1.56154 113.576 -1179.85 GPRESSAVG: 906800 527.171 -70.3111 -6.41352 -77.6646 649.043 110.749 0.783223 114.315 -1175.53 ENERGY: 906800 6445.2714 12167.6599 5028.8046 249.6235 -113506.1299 1289.9805 1.3875 0.0000 35032.4781 -53290.9244 306.9328 -88323.4025 -53107.6402 308.1002 -12511.2856 -235.7139 456408.6698 2.0412 0.2262 SMD 906900 -10.676 -11.7131 1.52785 0 0 -362.6 PRESSURE: 906900 -11409.4 -32.3151 -70.7388 -32.3151 -11708.9 -289.235 -60.2498 -293.758 -13687.3 GPRESSURE: 906900 1016.37 67.0977 -2.47384 15.906 595.005 -222.748 -148.521 -109.463 -1367.66 PRESSAVG: 906900 636.328 27.4948 45.0552 27.4948 682.831 -19.539 51.9766 -23.7356 -1271.7 GPRESSAVG: 906900 636.834 23.5339 44.3775 27.4557 687.906 -29.0776 56.4896 -17.3083 -1272.02 ENERGY: 906900 6410.0976 12201.3524 5030.0721 259.9504 -113926.0811 1497.2442 2.6858 0.0000 35260.5384 -53264.1402 308.9309 -88524.6787 -53079.3542 308.8370 -12268.5407 81.2378 455790.7827 15.8188 17.5745 SMD 907000 -10.285 -11.8126 1.05744 0 0 -329.986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 907000 -11255.2 333.295 -15.8963 333.295 -11640.5 10.5438 -0.778117 1.44328 -13875.9 GPRESSURE: 907000 971.048 309.948 -159.383 221.42 706.026 -31.9756 -150.449 -4.94431 -1344.53 PRESSAVG: 907000 680.841 49.0441 33.8118 49.0441 717.625 -40.1458 47.0125 -43.1344 -1319.27 GPRESSAVG: 907000 683.286 49.567 33.9256 42.444 704.347 -28.7477 50.2139 -47.8712 -1317.21 TIMING: 907000 CPU: 21075.6, 0.023254/step Wall: 21075.6, 0.023254/step, 32.8979 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 907000 6413.9299 12342.3907 5072.0943 239.4693 -114223.3550 1539.0018 1.9969 0.0000 35327.6056 -53286.8665 309.5185 -88614.4721 -53103.6613 309.9977 -12257.1912 110.8486 455169.8648 26.3979 23.4728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 907000 WRITING COORDINATES TO DCD FILE AT STEP 907000 WRITING COORDINATES TO RESTART FILE AT STEP 907000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 907000 FINISHED WRITING RESTART VELOCITIES SMD 907100 -10.438 -11.4945 0.990647 0 0 -325.415 PRESSURE: 907100 -11350.9 -35.708 356.7 -35.708 -11894.6 -299.46 360.823 -300.679 -13820.8 GPRESSURE: 907100 472.942 12.9555 255.055 -57.1679 516.194 -303.939 130.036 -324.527 -1617.31 PRESSAVG: 907100 648.52 96.5946 180.434 96.5946 625.708 -84.3327 186.528 -87.574 -1266 GPRESSAVG: 907100 644.065 101.467 195.651 103.399 631.752 -92.4804 184.237 -96.8949 -1267.36 ENERGY: 907100 6511.0198 12154.6056 4963.8931 240.9301 -113553.9177 1221.2349 1.7341 0.0000 35143.8387 -53316.6613 307.9085 -88460.5000 -53131.0081 308.6393 -12355.4055 -209.3912 456576.7803 2.7426 2.8183 SMD 907200 -10.45 -11.7692 1.1212 0 0 -334.556 PRESSURE: 907200 -11277.8 -203.67 394.983 -203.67 -11848.3 -172.239 394.009 -168.772 -13298.7 GPRESSURE: 907200 858.235 -49.7545 340.318 15.744 416.066 41.0685 243.863 -211.468 -1390.16 PRESSAVG: 907200 611.792 -45.9008 119.579 -45.9008 623.08 -71.497 122.752 -71.1113 -1282.98 GPRESSAVG: 907200 616.231 -34.8464 104.34 -45.0254 632.466 -75.4971 117.094 -56.3293 -1284.93 ENERGY: 907200 6347.5891 12141.7437 5051.7935 244.4535 -113673.3645 1274.6865 2.5580 0.0000 35367.2150 -53243.3251 309.8655 -88610.5401 -53055.1123 308.5940 -12141.5930 -38.6207 455387.7774 -16.0376 -12.0763 SMD 907300 -10.4955 -11.7375 1.29971 0 0 -347.027 PRESSURE: 907300 -11736.1 -74.6143 17.4052 -74.6143 -11770.3 -9.03271 20.0328 -9.62344 -13272.6 GPRESSURE: 907300 545.794 -66.8429 150.697 -83.1176 537.137 -86.1144 91.6903 111.479 -1249.37 PRESSAVG: 907300 624.668 -27.1648 77.1837 -27.1648 554.855 30.447 75.6327 33.9919 -1182.24 GPRESSAVG: 907300 629.53 -38.9811 82.7735 -30.7219 549.428 29.2395 76.4551 26.747 -1182.46 ENERGY: 907300 6396.8442 12145.6774 4994.7751 278.6136 -113395.6146 1117.4785 4.0586 0.0000 35152.9110 -53305.2562 307.9879 -88458.1673 -53120.5785 308.4952 -12259.6583 -55.4813 455538.4191 -0.9063 -1.1675 SMD 907400 -10.7207 -11.7159 1.18022 0 0 -338.795 PRESSURE: 907400 -11878.8 39.8764 95.4092 39.8764 -11709.2 139.947 93.6964 155.301 -13680.6 GPRESSURE: 907400 288.16 163.777 8.17922 249.769 875.687 39.31 115.293 -12.2174 -1303.49 PRESSAVG: 907400 674.463 7.2828 42.5313 7.2828 647.652 17.8816 45.3363 25.3653 -1344.21 GPRESSAVG: 907400 668.063 10.3003 44.2116 9.5449 643.9 20.0639 45.0227 32.7027 -1334.81 ENERGY: 907400 6430.0539 12189.6894 4997.6537 246.0976 -113794.9809 1334.1959 2.5218 0.0000 35256.6422 -53338.1263 308.8968 -88594.7686 -53157.6797 308.0261 -12422.8739 -46.5488 455543.4928 -7.3649 -7.6158 SMD 907500 -10.4309 -11.9476 1.30758 0 0 -347.713 PRESSURE: 907500 -12064.1 203.179 -15.3673 203.179 -12081.1 389.665 -18.9484 405.097 -13780.9 GPRESSURE: 907500 544.213 154.472 92.1656 260.487 466.358 87.8443 158.516 103.771 -1184.48 PRESSAVG: 907500 513.918 10.1342 99.1827 10.1342 666.803 133.797 94.5393 150.38 -1137.88 GPRESSAVG: 907500 517.05 20.1696 94.5767 -1.09033 669.884 126.688 96.6551 145.35 -1138.55 ENERGY: 907500 6385.9807 12209.7973 4954.9459 235.7627 -113469.7689 1141.3002 3.9237 0.0000 35192.8984 -53345.1600 308.3383 -88538.0584 -53160.1750 309.3729 -12642.0477 -57.9712 455677.1681 14.2799 16.1273 SMD 907600 -10.2509 -11.5791 1.32983 0 0 -349.329 PRESSURE: 907600 -11298.4 -255.665 313.712 -255.665 -11682.9 23.4732 306.535 48.9266 -13908 GPRESSURE: 907600 938.827 -182.235 111.53 -94.4515 601.386 -126.869 364.678 145.831 -1579.8 PRESSAVG: 907600 602.632 37.3144 36.8709 37.3144 579.066 105.5 32.8974 124.685 -1212.87 GPRESSAVG: 907600 600.669 22.0798 38.8483 51.9129 574.8 117.836 32.3664 119.805 -1225.48 ENERGY: 907600 6400.5578 12249.5467 5098.9385 238.6667 -113512.6281 1184.7478 4.9394 0.0000 34945.4189 -53389.8123 306.1700 -88335.2313 -53201.7659 308.4116 -12296.4443 -13.1958 454730.3933 -10.3920 -16.6709 SMD 907700 -10.2067 -11.4586 1.26001 0 0 -344.547 PRESSURE: 907700 -11551.4 -6.48522 188.61 -6.48522 -11244.9 -82.6269 181.075 -77.6176 -13858.3 GPRESSURE: 907700 814.879 86.7304 55.7659 -8.84962 1144.82 29.1635 273.893 -186.709 -1455.45 PRESSAVG: 907700 632.753 -16.9406 164.231 -16.9406 688.898 6.70063 157.594 20.9963 -1365.22 GPRESSAVG: 907700 635.382 -8.14712 165.839 -14.9566 680.148 7.07017 148.331 31.7866 -1355.37 ENERGY: 907700 6456.7096 12220.7493 5094.0799 243.4708 -113913.6853 1417.1531 2.9016 0.0000 35007.7880 -53470.8330 306.7165 -88478.6210 -53287.4305 307.7585 -12218.2082 168.0827 453763.7176 -14.5239 -13.2808 SMD 907800 -10.1761 -11.7911 1.24797 0 0 -343.78 PRESSURE: 907800 -11641.6 372.708 91.9805 372.708 -12018.7 148.513 96.3954 147.079 -13572.9 GPRESSURE: 907800 763.091 351.512 69.9281 229.225 318.198 146.866 -66.9015 200.962 -1250.28 PRESSAVG: 907800 678.847 71.2637 95.608 71.2637 648.066 67.905 92.1242 71.2702 -1245.55 GPRESSAVG: 907800 676.073 64.9469 90.1861 64.5032 656.215 64.6367 96.1797 69.0034 -1246.55 ENERGY: 907800 6463.0012 12143.6611 5097.4015 241.5465 -113720.5289 1121.1750 3.6868 0.0000 35131.6811 -53518.3759 307.8019 -88650.0569 -53341.7533 307.6757 -12411.0825 -56.3318 454400.4295 27.1221 28.5809 SMD 907900 -10.5549 -11.4565 1.29369 0 0 -347.026 PRESSURE: 907900 -12079.5 336.768 -83.7868 336.768 -11130.5 -122.85 -82.003 -99.8707 -14228.6 GPRESSURE: 907900 83.1515 148.534 -98.6442 281.166 670.005 -152.253 -75.2288 -11.0496 -1953.74 PRESSAVG: 907900 702.349 67.2395 142.564 67.2395 728.103 -36.1748 141.506 -21.4297 -1357.17 GPRESSAVG: 907900 697.41 57.1542 144.662 75.3822 729.219 -47.562 144.15 -23.1141 -1362.23 ENERGY: 907900 6427.4784 12220.1532 5008.0718 269.8881 -113472.2546 911.5967 3.6930 0.0000 35133.6421 -53497.7312 307.8191 -88631.3734 -53313.8745 308.5239 -12479.5441 -400.1933 453963.1223 24.4270 21.4658 SMD 908000 -10.1238 -11.6437 1.53947 0 0 -364.172 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 908000 -11889 214.595 80.0759 214.595 -10932.1 -45.836 88.0463 -30.799 -13571.1 GPRESSURE: 908000 382.445 150.244 128.907 -31.172 709.851 -5.31962 4.65183 -118.506 -1248.12 PRESSAVG: 908000 591.965 74.8534 21.7249 74.8534 721.408 -23.5575 23.0789 0.364356 -1265.24 GPRESSAVG: 908000 601.33 80.7574 23.6761 61.0645 722.842 -8.7377 29.9763 -0.225636 -1266.01 TIMING: 908000 CPU: 21098.8, 0.0231543/step Wall: 21098.8, 0.0231543/step, 32.7505 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 908000 6357.9205 12298.8321 4989.0581 265.2312 -113206.2898 914.0237 3.5726 0.0000 34879.1761 -53498.4755 305.5896 -88377.6516 -53313.8277 308.0352 -12130.7166 -51.9415 455019.0367 16.0452 19.3865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 908000 WRITING COORDINATES TO DCD FILE AT STEP 908000 WRITING COORDINATES TO RESTART FILE AT STEP 908000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 908000 FINISHED WRITING RESTART VELOCITIES SMD 908100 -9.96414 -11.2429 1.28354 0 0 -346.46 PRESSURE: 908100 -11480.8 -124.267 259.367 -124.267 -11172.3 150.212 260.728 156.933 -13027.6 GPRESSURE: 908100 983.359 -337.581 248.63 -74.6873 1029.76 -54.1088 65.1237 -81.4904 -710.636 PRESSAVG: 908100 555.268 23.0736 64.4482 23.0736 655.298 35.0575 68.0899 49.5718 -1269.82 GPRESSAVG: 908100 558.204 35.7295 62.7456 26.2837 662.667 39.0438 55.2773 45.1964 -1266.13 ENERGY: 908100 6417.2275 12276.5319 5012.0368 239.8811 -114080.3347 1525.7126 3.1046 0.0000 35168.1518 -53437.6884 308.1215 -88605.8401 -53257.7099 308.4320 -11893.5848 434.1608 454043.5107 -19.7504 -15.0865 SMD 908200 -10.2839 -11.5218 1.49047 0 0 -360.906 PRESSURE: 908200 -11992.7 -259.864 414.18 -259.864 -11557.1 -15.7299 424.956 -10.0848 -13665.9 GPRESSURE: 908200 442.264 -104.439 357.539 -61.5655 873.583 -64.1612 380.083 35.4211 -1255.67 PRESSAVG: 908200 607.1 56.5667 91.9016 56.5667 635.235 17.4084 94.4241 21.1011 -1291.13 GPRESSAVG: 908200 602.879 48.317 94.8808 61.6413 631.896 12.2903 100.851 31.0545 -1294.17 ENERGY: 908200 6361.0445 12410.4436 4994.7845 264.2803 -113547.7444 1059.5501 3.1539 0.0000 35007.2295 -53447.2582 306.7116 -88454.4877 -53260.9673 308.6606 -12405.2400 20.0591 455508.8353 -16.2664 -19.7990 LDB: ============= START OF LOAD BALANCING ============== 21147.8 LDB: ============== END OF LOAD BALANCING =============== 21147.8 SMD 908300 -9.93059 -11.1378 1.55186 0 0 -365.241 PRESSURE: 908300 -12035.4 -280.316 -99.0324 -280.316 -11862.2 291.137 -91.6654 288.012 -13655.5 GPRESSURE: 908300 386.488 -50.1183 -94.6116 -2.42508 690.319 209.883 70.3512 -51.801 -1627.73 PRESSAVG: 908300 687.707 26.2554 -2.1386 26.2554 776.407 83.555 8.923 83.8698 -1417.51 GPRESSAVG: 908300 685.171 35.424 -7.53154 24.9798 774.187 88.8519 11.88 72.9783 -1415.11 ENERGY: 908300 6377.9165 12233.5688 5043.0027 242.0442 -113891.9696 1252.7211 3.1632 0.0000 35202.8946 -53536.6584 308.4259 -88739.5531 -53357.3305 309.0547 -12517.6994 -183.6417 454479.9786 15.5334 14.7488 LDB: ============= START OF LOAD BALANCING ============== 21150.1 LDB: TIME 21150.1 LOAD: AVG 1.54022 MAX 1.57092 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25773 LDB: TIME 21150.1 LOAD: AVG 1.54022 MAX 1.57092 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25773 LDB: ============== END OF LOAD BALANCING =============== 21150.1 SMD 908400 -10.4118 -11.6489 1.81118 0 0 -383.328 PRESSURE: 908400 -12716.8 -87.295 24.6718 -87.295 -12309.8 120.416 37.7523 116.673 -13524 GPRESSURE: 908400 133.698 -69.956 -16.3077 -57.1059 274.556 70.8998 56.1798 -53.1903 -1663.68 PRESSAVG: 908400 550.168 97.8349 43.2668 97.8349 751.175 -43.5141 51.2016 -46.7051 -1242.95 GPRESSAVG: 908400 554.432 92.3521 55.0722 100.395 747.649 -47.0725 37.587 -36.7887 -1248.03 ENERGY: 908400 6467.6920 12152.2133 5035.1345 246.2268 -113694.3530 1053.7124 2.4878 0.0000 35160.1439 -53576.7423 308.0513 -88736.8862 -53390.2385 308.7977 -12850.1832 -418.4739 455515.6683 19.4631 18.0174 SMD 908500 -10.1106 -11.4995 1.66319 0 0 -373.115 PRESSURE: 908500 -12098.8 7.14842 -129.74 7.14842 -11572.6 97.6772 -128.861 108.252 -13454.9 GPRESSURE: 908500 403.217 -0.169774 -39.6357 86.0206 713.973 203.592 69.8793 -4.23549 -1444.45 PRESSAVG: 908500 572.458 44.5251 18.2058 44.5251 662.647 143.153 24.0103 145.604 -1254.12 GPRESSAVG: 908500 569.07 50.9654 8.37106 36.1343 655.205 134.655 26.606 141.592 -1255.19 ENERGY: 908500 6391.5203 12252.1495 5002.6978 247.4402 -113722.4624 1167.0991 1.5257 0.0000 35111.0501 -53548.9797 307.6212 -88660.0298 -53366.6524 307.7259 -12375.4392 -109.0861 455130.3377 -6.3390 -10.3037 SMD 908600 -10.3289 -11.499 1.77082 0 0 -380.663 PRESSURE: 908600 -11964.3 164.082 -156.548 164.082 -11452.6 -227.901 -157.852 -209.312 -13493 GPRESSURE: 908600 384.771 36.1771 -183.206 176.189 663.973 -129.653 -263.544 85.2048 -1503.33 PRESSAVG: 908600 603.563 130.161 -9.91214 130.161 624.199 112.166 -14.7903 127.738 -1260.99 GPRESSAVG: 908600 592.465 123.466 -7.30888 129.607 629.077 120.827 -9.92745 129.087 -1259.33 ENERGY: 908600 6377.6656 12235.6349 4976.3599 252.4181 -113533.9684 1167.6465 1.3941 0.0000 34959.1821 -53563.6672 306.2906 -88522.8493 -53383.4959 307.6500 -12303.2813 -151.5284 455481.7697 -11.0775 -12.5961 SMD 908700 -10.5068 -11.5558 1.71971 0 0 -377.181 PRESSURE: 908700 -11469.9 -154.617 45.626 -154.617 -10918.8 100.445 50.6326 117.553 -13006.6 GPRESSURE: 908700 936.851 -220.656 -45.7723 -27.207 1150.62 77.7741 -67.6452 -15.1869 -805.259 PRESSAVG: 908700 590.737 -8.22844 -1.0789 -8.22844 733.131 20.7589 0.56369 39.648 -1356.57 GPRESSAVG: 908700 605.419 -16.6019 -7.96934 4.9319 735.581 16.3801 3.11862 42.7349 -1349.12 ENERGY: 908700 6284.8305 12115.8666 5056.4528 245.4479 -113936.5969 1455.0744 2.3045 0.0000 35178.2830 -53598.3372 308.2102 -88776.6202 -53411.5764 307.8142 -11798.4189 427.4054 454449.9948 -10.9002 -2.7081 SMD 908800 -10.2328 -11.733 1.89172 0 0 -389.202 PRESSURE: 908800 -12476.3 202 179.175 202 -11921 -221.337 188.377 -210.883 -13247.3 GPRESSURE: 908800 -352.593 183.572 83.9535 91.7932 258.73 -121.592 18.2261 -89.4372 -1568.66 PRESSAVG: 908800 564.132 21.8111 34.563 21.8111 778.286 61.0829 41.0185 76.7538 -1391.14 GPRESSAVG: 908800 559.81 31.3616 26.6771 13.4438 782.423 60.0808 37.9464 74.4286 -1387.46 ENERGY: 908800 6357.1889 12208.2447 5067.3930 227.3523 -113642.0120 888.1802 2.2869 0.0000 35194.0521 -53697.3140 308.3484 -88891.3661 -53511.6836 307.6347 -12548.2338 -554.1756 454918.6502 -16.2399 -15.0751 SMD 908900 -10.4717 -11.6389 1.7057 0 0 -376.347 PRESSURE: 908900 -11929.2 86.5952 353.038 86.5952 -10774.9 603.645 344.487 615.909 -13043.6 GPRESSURE: 908900 777.158 255.284 30.6364 -44.2087 1384.9 360.047 160.989 380.674 -747.953 PRESSAVG: 908900 526.04 22.0972 172 22.0972 720.585 105.538 171.181 117.474 -1300.58 GPRESSAVG: 908900 531.677 22.339 179.226 27.6661 724.029 102.537 169.098 113.819 -1305.07 ENERGY: 908900 6366.2855 12155.4410 5035.2118 246.1926 -113795.4734 1160.5843 2.8431 0.0000 35143.2335 -53685.6817 307.9032 -88828.9152 -53505.4221 308.1906 -11915.8925 471.3672 452200.9475 -17.9856 -16.4532 SMD 909000 -10.3157 -11.8281 1.71085 0 0 -376.775 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 909000 -12306.8 -389.995 419.781 -389.995 -12219.4 221.44 418.029 225.589 -13506.7 GPRESSURE: 909000 428.72 -252.937 215.91 -151.412 240.629 141.446 228.61 229.966 -1348.61 PRESSAVG: 909000 529.958 -104.559 158.249 -104.559 727.56 182.354 154.209 193.824 -1161.91 GPRESSAVG: 909000 531.575 -102.417 158.341 -101.389 718.998 181.001 164.988 199.424 -1156.87 TIMING: 909000 CPU: 21122, 0.0232815/step Wall: 21122, 0.0232815/step, 32.9239 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 909000 6444.1848 12194.5823 4989.7462 246.8668 -113565.0041 819.1119 1.6002 0.0000 35297.1756 -53571.7363 309.2519 -88868.9118 -53387.3186 308.0729 -12677.6186 -226.4210 452880.8932 31.8706 31.2340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 909000 WRITING COORDINATES TO DCD FILE AT STEP 909000 WRITING COORDINATES TO RESTART FILE AT STEP 909000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 909000 FINISHED WRITING RESTART VELOCITIES SMD 909100 -10.3095 -11.7052 1.74273 0 0 -379.059 PRESSURE: 909100 -12391.1 -105.087 -298.356 -105.087 -11828.6 126.88 -309.097 143.96 -13618.9 GPRESSURE: 909100 565.209 -114.894 -56.26 -78.5412 563.946 -105.255 -110.581 -24.0746 -1331.85 PRESSAVG: 909100 528.893 -137.996 86.061 -137.996 714.776 140.316 81.0508 148.751 -1269.19 GPRESSAVG: 909100 524.953 -144.102 98.8314 -146.883 714.448 148.202 76.9039 142.569 -1273.01 ENERGY: 909100 6433.0535 12308.9133 5075.1736 271.6049 -113622.0207 1068.3732 2.1964 0.0000 34969.6236 -53493.0821 306.3821 -88462.7057 -53316.0915 309.3413 -12612.8667 -67.5649 453459.4436 -8.5065 -11.2023 SMD 909200 -10.3158 -11.6102 1.80452 0 0 -383.421 PRESSURE: 909200 -11995.1 -396.256 -187.234 -396.256 -11546.7 327.868 -192.079 336.482 -13690.1 GPRESSURE: 909200 630.014 -126.774 -4.76387 -88.7321 853.55 216.964 101.995 172.404 -1308.91 PRESSAVG: 909200 581.818 -79.9581 27.5133 -79.9581 705.512 74.8205 22.1961 87.1023 -1241.66 GPRESSAVG: 909200 575.569 -69.9723 20.1162 -80.7535 704.482 82.5977 20.66 87.6549 -1240.45 ENERGY: 909200 6426.5246 12210.8983 5040.5932 249.5127 -113779.1793 1137.0615 1.2274 0.0000 35247.0323 -53466.3294 308.8126 -88713.3616 -53282.9488 308.9839 -12410.6467 58.2197 454549.6088 15.2249 13.1997 SMD 909300 -10.1031 -11.3689 1.65306 0 0 -372.968 PRESSURE: 909300 -11653.8 -181.59 -186.589 -181.59 -11279.2 196.961 -189.429 204.286 -13762.7 GPRESSURE: 909300 641.861 -86.7685 -86.9631 7.67019 745.166 150.659 17.0866 204.961 -1514.63 PRESSAVG: 909300 621.344 -5.93205 -106.941 -5.93205 672.591 181.887 -109.029 189.789 -1294.64 GPRESSAVG: 909300 618.092 -8.06305 -105.859 6.46354 673.924 179.138 -105.409 187.976 -1293.09 ENERGY: 909300 6309.8704 12256.3075 5097.4577 266.0244 -113999.3530 1427.4792 0.7086 0.0000 35098.1918 -53543.3134 307.5085 -88641.5052 -53355.5670 308.2200 -12231.9272 -42.5327 455312.5656 -0.2364 -0.3569 SMD 909400 -10.514 -11.3209 1.57785 0 0 -367.812 PRESSURE: 909400 -11251.6 -253.06 44.513 -253.06 -11647.5 186.202 47.9505 194.818 -13082.8 GPRESSURE: 909400 591.352 -280.255 82.7893 -175.934 336.482 215.836 82.0576 56.6869 -1312.73 PRESSAVG: 909400 610.301 13.7884 5.27425 13.7884 747.081 55.3418 6.53534 60.2107 -1295.86 GPRESSAVG: 909400 607.509 9.651 6.66814 4.38052 741.247 44.7733 1.57186 65.6502 -1295.81 ENERGY: 909400 6300.5338 12237.5235 5095.3283 246.4435 -113686.0722 1148.5095 1.7610 0.0000 35129.1612 -53526.8114 307.7799 -88655.9726 -53339.1182 307.9128 -11993.9587 -128.2975 455509.7882 20.5062 17.6502 SMD 909500 -10.2292 -11.5276 1.62031 0 0 -370.831 PRESSURE: 909500 -11714.5 181.358 45.615 181.358 -11119.7 -201.489 48.7212 -193.721 -13518.4 GPRESSURE: 909500 526.221 240.952 -0.288259 111.737 788.968 -296.525 202.243 -47.7326 -1323.8 PRESSAVG: 909500 706.947 -50.0213 -24.4464 -50.0213 574.213 -16.6479 -21.6274 -4.89535 -1298.31 GPRESSAVG: 909500 712.497 -52.4427 -31.8917 -51.0996 587.262 -22.9914 -12.5411 0.292543 -1296.82 ENERGY: 909500 6340.9660 12188.9771 5059.8552 249.6799 -114061.9380 1472.6622 3.2359 0.0000 35280.3672 -53466.1946 309.1046 -88746.5618 -53278.4520 308.4317 -12117.5071 -2.8718 455666.5991 -5.7165 0.9781 SMD 909600 -10.2625 -11.4457 1.63471 0 0 -371.901 PRESSURE: 909600 -11741 -443.249 346.491 -443.249 -11896.3 -51.8761 348.548 -38.68 -13793.4 GPRESSURE: 909600 329.113 -80.8965 346.643 -82.2083 -172.483 -26.1526 219.377 34.6596 -1594.35 PRESSAVG: 909600 569.122 40.0926 90.9274 40.0926 640.475 -73.8634 94.379 -65.2828 -1246.44 GPRESSAVG: 909600 576.183 52.0265 97.6024 38.4636 635.111 -68.5714 88.402 -67.7991 -1248.9 ENERGY: 909600 6416.4367 12257.6037 5050.0095 264.7252 -113269.1089 1017.5142 2.8431 0.0000 34858.1887 -53401.7878 305.4058 -88259.9765 -53217.5199 308.7366 -12476.9293 -479.2413 456708.4977 -12.2801 -12.5352 SMD 909700 -10.2863 -11.5927 1.56205 0 0 -366.922 PRESSURE: 909700 -11072.2 186.93 -92.1231 186.93 -11716.1 -91.873 -95.9477 -95.5404 -13313.9 GPRESSURE: 909700 1298.1 -1.25405 -51.5867 158.04 777.86 -172.573 -130.636 -93.6672 -829.621 PRESSAVG: 909700 619.216 32.8441 -14.6345 32.8441 568.278 37.7919 -12.6917 42.5045 -1199.17 GPRESSAVG: 909700 622.228 27.2433 -13.9416 42.1861 573.329 40.9551 -9.54065 41.8684 -1203.91 ENERGY: 909700 6396.3090 12116.8882 5070.5880 237.0488 -113989.9873 1417.2843 1.9742 0.0000 35298.0495 -53451.8452 309.2596 -88749.8947 -53273.7886 308.4034 -12034.0961 415.4466 454802.7453 -3.8918 -2.7837 SMD 909800 -10.1745 -11.5258 1.78217 0 0 -382.286 PRESSURE: 909800 -12293.4 519.144 -253.532 519.144 -11980 89.9533 -248.213 85.4599 -14063.2 GPRESSURE: 909800 105.463 420.805 -143.735 294.207 340.88 38.1145 -184.427 122.152 -1811.1 PRESSAVG: 909800 604.891 142.064 43.2905 142.064 617.753 36.2524 43.331 30.8105 -1275.4 GPRESSAVG: 909800 601.533 134.836 48.8129 119.425 614.467 38.1377 43.029 29.3618 -1277.56 ENERGY: 909800 6326.4591 12141.9197 5059.6463 256.3698 -113235.3629 981.1884 1.6403 0.0000 35028.2620 -53439.8774 306.8958 -88468.1394 -53251.1391 308.6900 -12778.8722 -454.9205 456478.1506 -17.5840 -20.5197 SMD 909900 -10.4787 -11.1011 1.55164 0 0 -366.338 PRESSURE: 909900 -11735.4 -130.8 239.358 -130.8 -11665.1 174.384 244.322 175.368 -13858.8 GPRESSURE: 909900 628.601 -105.514 188.202 -112.856 412.778 -66.3692 272.38 -171.913 -1453.42 PRESSAVG: 909900 619.733 66.9779 21.4777 66.9779 664.625 107.818 28.1121 106.037 -1175.76 GPRESSAVG: 909900 610.346 67.5991 16.1626 92.0606 660.604 101.622 33.1676 102.409 -1171.17 ENERGY: 909900 6342.4105 12271.4377 5029.9183 251.2293 -113784.7054 1368.6875 1.8630 0.0000 35020.1820 -53498.9771 306.8251 -88519.1591 -53311.5270 308.0304 -12419.7773 -137.3462 455629.2016 36.1979 33.2594 SMDTITLE: TS CURRENT_POSITION FORCE SMD 910000 -10.83 -11.1663 1.42397 0 0 -357.537 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 910000 -11960.6 -63.0997 222.912 -63.0997 -11223.7 443.865 222.596 446.694 -12836.3 GPRESSURE: 910000 560.611 -214.445 152.32 -67.0486 824.199 394.357 135.913 296.658 -775.089 PRESSAVG: 910000 567.09 62.5069 112.804 62.5069 606.645 75.5589 116.409 76.743 -1213.36 GPRESSAVG: 910000 580.645 59.6757 107.558 55.7388 600.968 81.0242 118.151 72.2972 -1217.72 TIMING: 910000 CPU: 21145.2, 0.0231608/step Wall: 21145.2, 0.0231608/step, 32.7468 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910000 6279.1916 12149.4260 5044.3070 259.0550 -113731.1538 1308.4722 1.9438 0.0000 35214.9023 -53473.8558 308.5311 -88688.7581 -53294.2500 307.6869 -12006.8537 203.2400 455509.4982 -13.2072 -12.0347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 910000 WRITING COORDINATES TO DCD FILE AT STEP 910000 WRITING COORDINATES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART VELOCITIES SMD 910100 -10.3292 -11.6507 1.46505 0 0 -360.46 PRESSURE: 910100 -11524.9 52.8513 -21.4596 52.8513 -11715.1 -113.141 -13.4813 -103.964 -13363.7 GPRESSURE: 910100 691.389 2.29262 60.4867 -166.867 568.147 77.79 -244.47 39.4799 -1438.93 PRESSAVG: 910100 558.155 18.4618 0.233499 18.4618 581.711 76.1514 5.94775 86.5912 -1220.38 GPRESSAVG: 910100 550.96 17.7378 5.46092 11.0872 595.694 77.9282 -2.77756 94.5007 -1224.5 ENERGY: 910100 6447.7136 12196.9728 5003.1436 236.1491 -113409.0882 1092.8496 1.6021 0.0000 34898.0986 -53532.5589 305.7554 -88430.6575 -53351.2173 307.3027 -12201.2316 -59.7988 455564.9783 -26.8394 -25.9483 SMD 910200 -10.0418 -10.9473 1.71887 0 0 -378.165 PRESSURE: 910200 -11559.8 236.347 186.972 236.347 -11952.8 313.749 199.155 325.61 -13636.3 GPRESSURE: 910200 575.638 -80.3621 382.001 25.8454 702.533 189.338 10.0241 97.7634 -1445.57 PRESSAVG: 910200 667.209 131.991 47.6831 131.991 683.582 108.45 57.6089 113.903 -1324.07 GPRESSAVG: 910200 659.444 137.269 48.7083 133.33 672.179 108.388 59.0844 110.462 -1309.07 ENERGY: 910200 6432.0741 12175.6109 5000.7267 247.0100 -113689.5164 1226.2277 2.3951 0.0000 34987.4093 -53618.0626 306.5379 -88605.4719 -53438.1284 308.1349 -12382.9516 -55.8008 455158.9516 8.9084 7.5186 SMD 910300 -10.9019 -11.0463 1.69024 0 0 -376.245 PRESSURE: 910300 -11789.8 519.993 -291.122 519.993 -11661 149.054 -288.19 155.845 -13681.2 GPRESSURE: 910300 727.618 387.886 -364.429 274.252 746.693 6.97121 -78.3711 26.8034 -1532.32 PRESSAVG: 910300 615.038 201.69 24.7088 201.69 453.844 121.81 30.74 129.992 -1123.2 GPRESSAVG: 910300 623.373 193.703 25.448 205.915 455.25 114.595 22.7324 127.666 -1125.94 ENERGY: 910300 6317.7751 12272.5694 5107.7317 244.6651 -113429.2045 967.4078 1.8895 0.0000 34974.0749 -53543.0911 306.4211 -88517.1660 -53356.4952 306.5587 -12377.3111 -19.3379 454240.2682 -18.1045 -15.7720 SMD 910400 -10.2733 -11.4299 1.56712 0 0 -367.76 PRESSURE: 910400 -11252.8 321.07 -546.021 321.07 -11647.5 359.554 -546.375 350.808 -13211.1 GPRESSURE: 910400 1128.38 33.7004 -361.615 -46.5159 597.61 168.978 -380.86 147.119 -951.562 PRESSAVG: 910400 692.833 107.914 -3.49762 107.914 651.458 89.8958 -0.0272961 84.4158 -1324.64 GPRESSAVG: 910400 689.696 109.793 -6.73951 115.109 652.635 106.114 10.0974 83.8902 -1328.54 ENERGY: 910400 6310.3078 12260.5724 5069.1141 241.1235 -113493.4791 1170.3042 1.1646 0.0000 34885.1065 -53555.7860 305.6416 -88440.8925 -53375.8086 306.4283 -12037.1473 258.1418 454069.6833 6.5497 4.5984 SMD 910500 -10.2358 -11.4108 2.11771 0 0 -406.085 PRESSURE: 910500 -11993.5 373.948 39.9491 373.948 -11959.6 84.7073 47.0508 74.9226 -13124.3 GPRESSURE: 910500 503.996 253.238 -78.4277 108.414 715.039 4.0415 163.898 79.0693 -1021.18 PRESSAVG: 910500 586.126 75.7933 26.7563 75.7933 598.835 53.7889 34.5137 41.8737 -1179.12 GPRESSAVG: 910500 581.338 82.7742 15.0649 64.9119 601.014 39.0928 40.0153 44.8102 -1172.83 ENERGY: 910500 6322.0773 12018.9469 5071.1981 258.8870 -113642.4624 1254.1351 1.2198 0.0000 35085.8372 -53630.1610 307.4003 -88715.9982 -53436.6065 307.2323 -12359.1451 65.9510 454083.6756 1.9460 3.1729 SMD 910600 -10.2425 -11.6937 1.61996 0 0 -371.571 PRESSURE: 910600 -12023.8 143.526 35.2683 143.526 -12024.5 135.692 43.2367 130.837 -13471.8 GPRESSURE: 910600 199.102 66.7048 57.9659 -34.3272 306.506 -50.3341 7.70629 220.901 -1395.45 PRESSAVG: 910600 693.403 67.1286 -7.45183 67.1286 659.104 59.5785 -1.06849 52.8053 -1272.81 GPRESSAVG: 910600 694.315 58.0892 2.34659 64.0712 655.491 60.5926 2.32657 54.3982 -1276.76 ENERGY: 910600 6335.8226 12235.7004 5059.2297 238.9349 -113651.4983 1126.1951 1.0372 0.0000 35042.0224 -53612.5562 307.0164 -88654.5785 -53418.6898 307.1835 -12506.6975 -296.6150 455120.5422 26.5656 24.3498 SMD 910700 -10.2501 -11.7296 2.19849 0 0 -411.836 PRESSURE: 910700 -11512.7 5.9209 182.646 5.9209 -11883.4 241.596 193.858 242.746 -13327.3 GPRESSURE: 910700 845.903 243.77 162.886 85.9836 258.424 157.956 243.457 300.166 -1301.28 PRESSAVG: 910700 689.09 -8.23327 56.1711 -8.23327 494.299 86.3184 69.6477 81.0786 -1168.73 GPRESSAVG: 910700 695.719 0.672425 52.8386 -6.49628 485.358 89.6447 52.8349 83.8336 -1171.17 ENERGY: 910700 6340.0549 12179.9614 4998.1466 243.3588 -113534.8067 1127.1832 1.3088 0.0000 35043.7145 -53601.0786 307.0312 -88644.7930 -53419.9117 307.0287 -12241.1564 -65.6508 454414.9057 4.8854 3.3025 SMD 910800 -10.2591 -11.4923 1.85563 0 0 -388.084 PRESSURE: 910800 -11439 -13.217 211.828 -13.217 -11623 -89.3373 215.446 -85.9567 -13080.6 GPRESSURE: 910800 712.661 251.823 69.0979 132.811 378.07 -104.56 124.493 -143.147 -988.504 PRESSAVG: 910800 695.303 26.6168 78.461 26.6168 478.655 112.043 85.889 118.635 -1170.27 GPRESSAVG: 910800 693.048 22.797 77.2448 29.1765 488.613 111.99 76.3425 120.685 -1166.26 ENERGY: 910800 6359.3333 12234.9174 5079.1089 246.3409 -113823.0924 1215.1641 2.1052 0.0000 35068.8420 -53617.2807 307.2514 -88686.1227 -53430.0213 307.1207 -12047.5323 34.0757 454338.6916 1.2291 5.1330 SMD 910900 -10.1854 -11.5358 1.86824 0 0 -389.03 PRESSURE: 910900 -11454.5 -97.7317 101.168 -97.7317 -11702.6 48.0798 90.8146 42.8675 -13165.7 GPRESSURE: 910900 664.73 -54.1194 185.915 -62.7357 571.96 50.8659 244.022 24.2087 -1168.69 PRESSAVG: 910900 653.666 -51.5497 93.7906 -51.5497 461.552 -18.5893 88.4584 -19.8186 -1122.88 GPRESSAVG: 910900 654.138 -41.0779 107.8 -49.9148 469.407 -23.2957 95.7973 -23.7657 -1123.03 ENERGY: 910900 6305.1791 12110.1014 4991.5897 230.9163 -113396.7557 1023.5353 1.7377 0.0000 35118.4357 -53615.2605 307.6859 -88733.6962 -53432.1484 307.4937 -12107.6201 22.6661 454165.7407 -2.5550 0.1712 SMD 911000 -10.4957 -11.757 1.54319 0 0 -366.515 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 911000 -11837.1 260.644 206.936 260.644 -11338 -257.464 192.621 -263.026 -13206.6 GPRESSURE: 911000 634.182 145.96 210.463 107.635 1118.91 -50.106 168.843 -157.649 -942.552 PRESSAVG: 911000 648.801 -14.5325 38.8203 -14.5325 506.15 37.5062 24.9305 35.2312 -1139.15 GPRESSAVG: 911000 653.059 -21.6991 36.1584 -16.0885 509.783 45.1625 26.2922 29.7805 -1144.07 TIMING: 911000 CPU: 21168.4, 0.0231983/step Wall: 21168.4, 0.0231983/step, 32.7934 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 911000 6390.7899 12224.4724 5036.6927 235.8222 -113697.1997 1075.1579 2.1368 0.0000 35196.0866 -53536.0411 308.3662 -88732.1277 -53357.1628 308.0652 -12127.2361 270.1794 453361.3481 5.2667 6.2573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 911000 WRITING COORDINATES TO DCD FILE AT STEP 911000 WRITING COORDINATES TO RESTART FILE AT STEP 911000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 911000 FINISHED WRITING RESTART VELOCITIES SMD 911100 -10.2608 -11.7254 1.83821 0 0 -387.082 PRESSURE: 911100 -11609.1 -256.849 137.24 -256.849 -11497.5 -236.163 133.63 -238.993 -12883.4 GPRESSURE: 911100 831.562 -141.677 88.2103 -214.011 852.583 -158.924 256.125 -134.227 -573.413 PRESSAVG: 911100 599.844 -5.44422 181.759 -5.44422 516.442 123.755 174.33 117.097 -1035.02 GPRESSAVG: 911100 602.7 -3.37671 173.699 -10.6557 505.705 118.87 173.076 121.716 -1033.22 ENERGY: 911100 6363.1321 12282.8816 4990.2511 248.9575 -113893.1995 1389.2983 1.7978 0.0000 35087.2734 -53529.6076 307.4129 -88616.8811 -53344.9353 307.7222 -11996.6835 370.2444 454100.6212 27.0892 25.0613 SMD 911200 -10.2212 -11.5875 1.65346 0 0 -374.315 PRESSURE: 911200 -11100 -111.865 58.402 -111.865 -11511.5 35.0209 58.1139 29.9835 -12838.4 GPRESSURE: 911200 952.673 69.1316 39.1234 193.686 1010.9 72.844 -2.42307 -1.78316 -629.722 PRESSAVG: 911200 583.016 5.68545 106.8 5.68545 484.825 130.516 102.98 126.457 -1046.83 GPRESSAVG: 911200 573.055 8.15392 109.303 7.08342 482.381 118.369 108.837 138.054 -1042.57 ENERGY: 911200 6345.4888 12224.9383 5074.7420 249.0252 -113526.7358 1234.3501 1.1232 0.0000 34894.5364 -53502.5318 305.7242 -88397.0682 -53317.9023 308.1613 -11816.6159 444.6171 454071.0073 7.0036 4.2875 SMD 911300 -10.4399 -11.6078 1.43702 0 0 -359.347 PRESSURE: 911300 -11976.1 -263.843 119.308 -263.843 -11579.7 98.3749 121.814 105.264 -13139.8 GPRESSURE: 911300 480.933 -104.663 24.9366 -244.612 855.028 111.363 23.9752 23.1846 -1097.49 PRESSAVG: 911300 519.1 92.1112 142.241 92.1112 522.166 102.683 146.187 102.624 -1133.37 GPRESSAVG: 911300 519.562 89.5625 143.583 97.3749 520.697 116.265 136.077 94.1045 -1135.86 ENERGY: 911300 6412.8586 12165.5611 5094.1386 238.3927 -113457.3164 1158.6671 1.2522 0.0000 34974.9802 -53411.4659 306.4290 -88386.4461 -53228.4240 307.3723 -12231.8585 79.4902 453901.6504 -30.7013 -31.8672 SMD 911400 -10.1665 -11.3683 1.43279 0 0 -359.123 PRESSURE: 911400 -11770.9 389.755 160.087 389.755 -12263.4 65.5995 157.148 70.7821 -13817.6 GPRESSURE: 911400 508.168 111.124 175.546 159.799 188.937 118.659 112.64 90.9374 -1552.4 PRESSAVG: 911400 600.809 56.3003 248.043 56.3003 561.627 101.303 248.714 104.55 -1153.98 GPRESSAVG: 911400 603.293 44.2448 235.063 49.1251 562.027 106.844 258.24 98.9367 -1159.06 ENERGY: 911400 6395.7954 12211.9111 5073.0492 235.7253 -113482.3130 929.5614 0.8711 0.0000 35158.0211 -53477.3784 308.0327 -88635.3995 -53289.6497 307.4729 -12617.3015 -285.0998 454130.8435 2.8192 2.0884 SMD 911500 -10.3201 -11.6902 1.47122 0 0 -361.862 PRESSURE: 911500 -11687.1 523.564 528.592 523.564 -12099.7 -74.3424 528.287 -82.9854 -14041.4 GPRESSURE: 911500 447.945 343.21 238.693 273.062 32.124 33.0575 455.031 -54.7729 -1778.96 PRESSAVG: 911500 693.985 76.4364 100.985 76.4364 528.818 38.6429 97.4906 38.3811 -1205.14 GPRESSAVG: 911500 692.814 82.1707 103.919 77.6626 526.389 31.997 86.6448 40.3683 -1198.32 ENERGY: 911500 6421.2824 12373.1160 4968.7523 239.6424 -113482.3490 1011.5641 1.7386 0.0000 34976.1919 -53490.0613 306.4396 -88466.2532 -53307.4370 308.5661 -12609.4125 -432.9623 454776.0042 5.8889 6.9617 SMD 911600 -10.4003 -11.6153 1.51875 0 0 -365.234 PRESSURE: 911600 -11590.3 59.3578 -205.346 59.3578 -10987.7 3.02133 -201.453 0.30767 -13133.1 GPRESSURE: 911600 465.438 0.0763074 -127.954 0.0193378 830.444 -35.3762 -237.634 46.2111 -1179.2 PRESSAVG: 911600 756.969 72.3988 127.648 72.3988 486 69.1418 126.987 62.8535 -1231.29 GPRESSAVG: 911600 758.017 77.6639 136.677 73.991 491.89 65.2811 128.157 74.9985 -1236.89 ENERGY: 911600 6317.8657 12270.9987 5052.8982 233.9241 -113548.8403 1103.3073 3.2065 0.0000 35027.4520 -53539.1879 306.8887 -88566.6399 -53359.1488 307.6513 -11903.6958 38.8940 455667.8940 3.8940 4.3383 SMD 911700 -10.2761 -11.479 1.49802 0 0 -363.863 PRESSURE: 911700 -11642.3 428.635 49.8639 428.635 -11249.1 287.946 48.9047 286.164 -13776.9 GPRESSURE: 911700 658.541 123.48 40.955 266.646 978.64 179.443 -2.11525 237.874 -1310.07 PRESSAVG: 911700 568.492 -41.8545 81.5711 -41.8545 666.773 -44.3499 82.8035 -47.1032 -1334.48 GPRESSAVG: 911700 569.502 -36.064 75.9916 -41.2084 675.963 -38.844 84.0876 -50.3109 -1328.4 ENERGY: 911700 6450.7900 12214.7198 5030.6154 243.9483 -113809.5400 1297.7289 3.3287 0.0000 35002.3122 -53566.0968 306.6685 -88568.4089 -53388.1175 307.8502 -12222.7864 109.0372 454625.6314 -33.0731 -27.6436 SMD 911800 -10.4126 -11.6381 1.49098 0 0 -363.443 PRESSURE: 911800 -11993.8 353.965 174.692 353.965 -11813.8 154.317 165.651 153.956 -13448 GPRESSURE: 911800 436.353 180.354 130.637 94.9194 532.39 102.99 64.3556 100.374 -1262.82 PRESSAVG: 911800 646.971 128.713 28.8825 128.713 669.416 34.1708 25.0449 33.6651 -1271.81 GPRESSAVG: 911800 652.858 122.628 36.1685 120.208 660.929 32.2015 36.6617 32.9777 -1273.08 ENERGY: 911800 6430.2543 12279.8354 4947.5379 256.8942 -113435.9804 1047.2565 2.0423 0.0000 35029.1127 -53443.0471 306.9033 -88472.1598 -53263.0074 308.0632 -12418.5321 -98.0270 456364.9939 14.8584 13.5677 SMD 911900 -10.4966 -11.6945 1.34268 0 0 -353.209 PRESSURE: 911900 -12172.6 260.474 29.487 260.474 -11834.9 210.458 19.1099 210.399 -13518.7 GPRESSURE: 911900 502.874 9.77397 -29.2997 99.4133 596.554 -63.9214 -63.4094 235.08 -1063.44 PRESSAVG: 911900 638.077 64.5355 171.654 64.5355 584.63 117.581 158.911 117.564 -1261.46 GPRESSAVG: 911900 636.079 64.7899 154.879 76.5602 582.996 121.046 157.521 113.342 -1263.42 ENERGY: 911900 6374.4734 12210.5786 4996.2139 250.2226 -113557.0010 1294.3638 0.8344 0.0000 35072.7996 -53357.5147 307.2861 -88430.3143 -53173.0447 307.7770 -12508.7377 11.9974 455356.2424 -12.9165 -14.7804 SMD 912000 -10.6497 -11.51 1.94141 0 0 -394.877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 912000 -12391.9 -39.0444 -78.5656 -39.0444 -12279.7 69.0853 -83.205 69.8104 -14153.4 GPRESSURE: 912000 101.89 -86.6855 -17.708 8.54986 178.857 -79.1712 -72.1719 -74.2038 -1768.24 PRESSAVG: 912000 626.107 106.887 92.02 106.887 605.603 6.98953 80.409 8.70447 -1210.52 GPRESSAVG: 912000 620.339 107.867 113.523 103.035 604.977 -4.38714 71.1347 6.00953 -1206.7 TIMING: 912000 CPU: 21191.6, 0.0231588/step Wall: 21191.6, 0.0231588/step, 32.7311 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 912000 6368.1235 12359.2164 5015.9291 257.4577 -113386.8777 1119.3020 2.9232 0.0000 34929.7762 -53334.1496 306.0330 -88263.9259 -53147.0144 308.1092 -12941.6620 -495.8319 456579.1193 7.0640 6.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 912000 WRITING COORDINATES TO DCD FILE AT STEP 912000 WRITING COORDINATES TO RESTART FILE AT STEP 912000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 912000 FINISHED WRITING RESTART VELOCITIES SMD 912100 -10.0643 -11.3085 1.98982 0 0 -398.31 PRESSURE: 912100 -11964.6 296.547 272.287 296.547 -11546.9 36.3072 262.679 41.3941 -13082.6 GPRESSURE: 912100 516.221 193.747 73.6409 195.699 852.519 59.5504 362.725 -75.5495 -860.286 PRESSAVG: 912100 517.767 45.8522 117.875 45.8522 585.653 -55.4109 112.105 -52.87 -1174.7 GPRESSAVG: 912100 516.385 50.8161 101.278 39.0474 587.212 -49.0837 115.021 -55.8949 -1180.19 ENERGY: 912100 6443.0936 12178.0104 4984.5167 259.4855 -113609.2623 1413.3409 3.1094 0.0000 34997.8100 -53329.8958 306.6290 -88327.7058 -53147.5537 308.2167 -12198.0449 169.4846 454881.2615 -23.7607 -25.5320 SMD 912200 -10.3568 -11.39 1.86089 0 0 -389.422 PRESSURE: 912200 -11598.1 90.3942 -46.0918 90.3942 -12071.5 23.696 -52.4417 37.9553 -13288.8 GPRESSURE: 912200 656.048 70.826 -50.5747 -29.1147 438.785 40.9302 79.1365 33.0651 -1044.57 PRESSAVG: 912200 526.801 56.9796 144.582 56.9796 673.447 -22.8812 142.064 -15.8368 -1211.85 GPRESSAVG: 912200 523.999 51.0817 149.627 65.5479 668.143 -31.0569 137.54 -15.2144 -1211.31 ENERGY: 912200 6335.4887 12141.4257 5045.0828 241.6176 -113543.1909 1315.2741 1.8334 0.0000 35099.1967 -53363.2719 307.5173 -88462.4685 -53182.1338 307.8274 -12319.4371 16.7529 456185.3647 -3.8657 -6.3908 LDB: ============= START OF LOAD BALANCING ============== 21240.6 LDB: ============== END OF LOAD BALANCING =============== 21240.6 SMD 912300 -10.8531 -11.594 1.41587 0 0 -358.572 PRESSURE: 912300 -11752.2 92.0265 170.863 92.0265 -11577.9 -270.812 156.703 -263.454 -13511.2 GPRESSURE: 912300 672.743 115.785 92.7076 51.6801 411.93 -196.977 186.691 -279.28 -1406.86 PRESSAVG: 912300 614.344 -56.73 128.295 -56.73 534.24 34.9737 119.633 46.2128 -1212.11 GPRESSAVG: 912300 609.684 -45.4009 125.676 -51.4748 542.066 46.1402 129.267 54.6392 -1211.17 ENERGY: 912300 6377.2692 12255.6448 5052.0106 238.9750 -113779.5028 1380.3018 2.3176 0.0000 35185.4831 -53287.5006 308.2733 -88472.9838 -53103.4890 308.3296 -12280.4330 -107.3950 455819.0969 -21.1772 -19.8053 LDB: ============= START OF LOAD BALANCING ============== 21242.9 LDB: TIME 21242.9 LOAD: AVG 1.54614 MAX 1.60008 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26483 LDB: TIME 21242.9 LOAD: AVG 1.54614 MAX 1.60008 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26483 LDB: ============== END OF LOAD BALANCING =============== 21242.9 SMD 912400 -10.5703 -11.0796 1.44995 0 0 -361.01 PRESSURE: 912400 -11656.6 -254.292 -27.1051 -254.292 -11540.4 -282.694 -50.927 -276.552 -13352.8 GPRESSURE: 912400 505.173 -60.2904 -6.12583 -283.395 376.998 -69.7053 6.77498 -281.501 -1506.01 PRESSAVG: 912400 581.55 14.7086 89.8399 14.7086 671.332 -37.48 71.7112 -25.8827 -1204.06 GPRESSAVG: 912400 587.987 1.08395 95.3932 9.06616 666.695 -42.7395 73.0033 -30.4974 -1207.21 ENERGY: 912400 6403.9951 12155.0791 5024.4035 258.5852 -113470.8631 1157.9654 3.7473 0.0000 35141.1397 -53325.9479 307.8848 -88467.0876 -53134.4100 308.3435 -12183.2260 -207.9468 456038.9831 16.2748 15.8255 SMD 912500 -10.5781 -10.9392 1.34227 0 0 -353.597 PRESSURE: 912500 -11304.2 78.1174 28.6616 78.1174 -11146.6 -276.84 12.9753 -272.605 -12843.9 GPRESSURE: 912500 1261.81 64.2197 159.183 202.959 960.374 6.90868 -22.0016 -9.90271 -741.582 PRESSAVG: 912500 472.825 5.66156 102.6 5.66156 736.973 -7.39684 83.7409 -0.538049 -1202.46 GPRESSAVG: 912500 484.057 8.75764 105.628 1.13614 738.801 -11.2097 84.5517 0.674718 -1200.22 ENERGY: 912500 6417.5414 12216.8134 5026.2259 227.1694 -113695.0981 1435.5790 3.1468 0.0000 35042.9931 -53325.6290 307.0249 -88368.6221 -53145.9508 308.0564 -11764.8979 493.5338 454140.9744 2.4467 7.5471 SMD 912600 -10.2526 -11.1203 1.6794 0 0 -377.09 PRESSURE: 912600 -12182.8 -96.7954 204.57 -96.7954 -11934 -31.4915 199.201 -36.0657 -13489.6 GPRESSURE: 912600 576.32 104.597 168.017 33.4117 434.313 2.066 209.406 89.3913 -1273.66 PRESSAVG: 912600 627.277 166.205 77.6064 166.205 641.859 -50.5745 69.0665 -51.9291 -1242.25 GPRESSAVG: 912600 617.786 162.277 78.015 163.788 645.824 -41.8908 64.3117 -58.284 -1238.77 ENERGY: 912600 6416.2052 12109.6445 5082.3804 259.2400 -113684.0842 1310.5992 2.4937 0.0000 35165.8917 -53337.6296 308.1017 -88503.5213 -53144.8003 308.6439 -12535.4530 -87.6742 454469.0697 8.9627 8.2800 SMD 912700 -10.7327 -11.6442 1.74033 0 0 -381.393 PRESSURE: 912700 -11984.8 250.019 244.956 250.019 -11727.8 -86.5633 244.537 -94.0025 -13295.9 GPRESSURE: 912700 498.955 363.747 89.6521 258.557 822.579 -134.96 165.2 -125.415 -1040.06 PRESSAVG: 912700 616.885 30.1997 72.0802 30.1997 622.501 -1.57357 69.2923 -10.0618 -1237.79 GPRESSAVG: 912700 614.082 24.0396 60.7111 35.2582 616.648 -6.57497 68.3136 -7.96141 -1248.96 ENERGY: 912700 6426.2634 12147.7269 5042.1946 244.3273 -113575.2372 1140.4184 2.7172 0.0000 35248.0115 -53323.5779 308.8212 -88571.5894 -53138.1645 308.0073 -12336.1714 93.8245 454852.4434 0.5319 -6.0781 SMD 912800 -10.2943 -11.3426 1.58505 0 0 -370.674 PRESSURE: 912800 -11797.4 -86.3109 423.828 -86.3109 -11974.9 101.52 421.08 97.7549 -13436.7 GPRESSURE: 912800 547.059 -55.263 283.711 -43.4364 480.212 -84.0676 391.475 -25.6608 -1195.73 PRESSAVG: 912800 613.56 -23.9646 159.834 -23.9646 684.214 -4.06316 161.404 -5.72479 -1285.18 GPRESSAVG: 912800 609.188 -7.00424 169.473 -21.319 689.2 -15.6317 163.51 0.986531 -1280.62 ENERGY: 912800 6491.2234 12228.6293 5080.3663 253.5765 -113489.2681 1200.0601 2.3887 0.0000 34868.5300 -53364.4937 305.4964 -88233.0237 -53181.3740 308.5740 -12403.0092 -56.1519 454837.1086 4.1979 5.9234 SMD 912900 -10.5612 -11.7916 1.58638 0 0 -370.836 PRESSURE: 912900 -11064.5 105.672 385.125 105.672 -11805.8 -17.0736 370.956 -8.17181 -13434 GPRESSURE: 912900 856.881 -48.6656 414.068 98.7963 285.344 -34.1553 335.993 -116.7 -1353.53 PRESSAVG: 912900 612.488 141.311 226.929 141.311 668.834 -37.6373 219.492 -35.907 -1287.64 GPRESSAVG: 912900 616.564 137.519 211.591 135.847 667.57 -21.9745 225.049 -42.5228 -1285.91 ENERGY: 912900 6516.5827 12085.6994 5001.4007 246.3060 -113979.2003 1446.8501 2.2628 0.0000 35251.8855 -53428.2131 308.8551 -88680.0987 -53245.6182 308.3953 -12101.4473 -70.4348 455695.8138 -2.1049 -0.5935 SMD 913000 -10.4151 -11.9039 1.76686 0 0 -383.445 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 913000 -11294.1 -72.0669 212.189 -72.0669 -11068.6 -253.678 205.207 -251.526 -13221.9 GPRESSURE: 913000 633.204 130.543 44.9932 81.8914 861.253 -133.786 62.3013 -35.701 -1394.63 PRESSAVG: 913000 600.405 93.2423 158.612 93.2423 688.554 -118.204 151.122 -110.335 -1241.25 GPRESSAVG: 913000 604.656 89.7681 177.761 93.4112 681.296 -114.939 145.284 -92.1843 -1247.76 TIMING: 913000 CPU: 21214.7, 0.0231386/step Wall: 21214.7, 0.0231386/step, 32.6962 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 913000 6497.9503 12073.5060 5004.2439 224.5085 -113886.1989 1377.4113 3.0441 0.0000 35226.4544 -53479.0802 308.6323 -88705.5346 -53293.8259 308.8799 -11861.4995 33.2742 455924.7074 15.9018 12.7291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 913000 WRITING COORDINATES TO DCD FILE AT STEP 913000 WRITING COORDINATES TO RESTART FILE AT STEP 913000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 913000 FINISHED WRITING RESTART VELOCITIES SMD 913100 -10.6952 -11.7264 1.36988 0 0 -355.932 PRESSURE: 913100 -11540.6 -125.517 23.3084 -125.517 -11191.8 64.8703 9.24511 67.6722 -13220.8 GPRESSURE: 913100 420.392 48.9994 18.3063 35.9974 754.855 163.417 40.4491 83.3746 -1289.55 PRESSAVG: 913100 597.229 -11.9887 277.84 -11.9887 687.94 -111.156 265.273 -107.995 -1323.8 GPRESSAVG: 913100 598.445 -0.634744 261.143 -10.9551 693.311 -119.697 261.446 -114.557 -1306.87 ENERGY: 913100 6423.8003 12291.6616 5027.8246 260.4786 -113958.3049 1306.4031 2.7517 0.0000 35238.4002 -53406.9848 308.7369 -88645.3850 -53222.7888 309.0157 -11984.3993 -38.1010 455149.0816 -12.8775 -5.0376 SMD 913200 -10.5205 -11.9748 1.46203 0 0 -362.405 PRESSURE: 913200 -11303.7 -12.8963 14.9229 -12.8963 -11443.4 -541.718 5.41624 -542.122 -12654.4 GPRESSURE: 913200 870.522 -298.065 47.4207 -171.753 567.06 -270.777 217.452 -190.472 -883.008 PRESSAVG: 913200 593.544 -6.39687 154.649 -6.39687 566.819 -52.4265 146.414 -49.5115 -1221.43 GPRESSAVG: 913200 588.381 -13.938 162.952 -9.37771 577.627 -57.5196 148.424 -49.203 -1226.67 ENERGY: 913200 6444.7526 12252.7695 5049.2648 254.4665 -113802.8346 1423.6482 1.8785 0.0000 34990.5720 -53385.4825 306.5656 -88376.0545 -53203.8029 308.3486 -11800.4730 184.8583 455612.0907 -20.3548 -20.2195 SMD 913300 -10.6179 -11.6709 1.55696 0 0 -369.07 PRESSURE: 913300 -11749.5 -174.29 -222.756 -174.29 -12135.9 72.0872 -233.321 73.006 -13546.8 GPRESSURE: 913300 722.452 -230.492 -29.0879 -152.036 325.668 353.975 -82.7849 243.007 -1383.08 PRESSAVG: 913300 648.932 -2.93334 27.29 -2.93334 513.678 -12.73 20.5135 -10.5056 -1093.92 GPRESSAVG: 913300 656.956 -11.625 25.6631 4.19299 508.939 -12.7082 14.8154 -9.97417 -1100.91 ENERGY: 913300 6513.5628 12158.9418 5007.8781 268.7472 -113772.1898 1424.2926 2.0619 0.0000 35006.7042 -53390.0013 306.7070 -88396.7054 -53204.0627 308.4127 -12477.4011 -111.6520 455157.2977 22.8977 21.6604 SMD 913400 -10.8574 -11.4891 1.15119 0 0 -340.946 PRESSURE: 913400 -11657.4 -11.6825 269.309 -11.6825 -11602.1 -393.976 270.371 -388.922 -13784.7 GPRESSURE: 913400 715.839 -48.0621 336.282 -127.781 816.569 -182.568 61.2816 -152.205 -1244.41 PRESSAVG: 913400 705.547 20.4157 103.308 20.4157 592.789 -14.6235 97.7715 -14.3722 -1281.49 GPRESSAVG: 913400 706.34 16.4645 104.447 20.9822 592.186 -6.36245 106.463 -22.0728 -1286.69 ENERGY: 913400 6439.7878 12167.4196 5026.6193 256.5557 -113740.8682 1158.4429 3.6457 0.0000 35311.7498 -53376.6473 309.3796 -88688.3971 -53190.6236 308.0974 -12348.0605 96.0009 455612.7496 5.6170 3.9442 SMD 913500 -10.644 -11.4206 1.3559 0 0 -355.239 PRESSURE: 913500 -11359 -8.50392 515.447 -8.50392 -11760.1 -238.847 518.138 -240.107 -13324.4 GPRESSURE: 913500 802.032 -56.1917 67.7527 -146.101 689.652 -213.612 63.4784 -243.072 -1191.47 PRESSAVG: 913500 672.872 -45.5521 155.504 -45.5521 527.265 -31.904 155.156 -29.5204 -1226.81 GPRESSAVG: 913500 669.045 -42.805 148.702 -42.4923 529.285 -36.2489 142.737 -27.2588 -1222.38 ENERGY: 913500 6520.6897 12279.0766 5014.3828 238.6542 -113926.4291 1426.7450 2.3415 0.0000 35076.5799 -53367.9594 307.3192 -88444.5393 -53185.0203 308.5824 -12147.8000 100.0707 455633.5950 -8.8901 -8.0169 SMD 913600 -10.9926 -11.6323 1.28443 0 0 -350.343 PRESSURE: 913600 -11621.9 -358.066 -109.171 -358.066 -11574.8 76.7412 -109.359 77.1808 -13561.2 GPRESSURE: 913600 830.681 -161.111 -197.329 -140.965 501.52 227.179 -159.502 10.1612 -1359.57 PRESSAVG: 913600 671.503 -35.15 96.1887 -35.15 615.302 -117.356 94.2052 -118.139 -1265.99 GPRESSAVG: 913600 662.396 -23.7009 111.825 -37.2242 605.231 -119.782 94.2541 -114.463 -1250.67 ENERGY: 913600 6422.4566 12184.8283 4979.9724 260.0150 -113733.7726 1328.7417 0.7754 0.0000 35229.8774 -53327.1057 308.6623 -88556.9831 -53143.5543 308.9110 -12252.6416 -9.1222 456250.8863 6.9371 5.6529 SMD 913700 -10.3406 -11.9634 1.5207 0 0 -366.828 PRESSURE: 913700 -11272.5 -396.488 102.246 -396.488 -11256.5 116.965 112.932 109.808 -12929.2 GPRESSURE: 913700 1062.9 -337.539 -129.066 -216.904 886.914 207.044 187.16 233.397 -775.472 PRESSAVG: 913700 709.78 -43.4267 78.3679 -43.4267 496.857 -56.8617 81.8309 -56.8152 -1223.44 GPRESSAVG: 913700 725.527 -40.0357 76.0555 -55.0198 500.569 -51.4531 92.2425 -66.0394 -1233.24 ENERGY: 913700 6365.8814 12263.2518 5048.6183 230.6066 -113891.2587 1553.5974 1.5613 0.0000 35009.7180 -53418.0238 306.7334 -88427.7419 -53234.5676 308.3275 -11819.4179 391.4463 454856.5022 -5.6011 -2.3800 SMD 913800 -10.4113 -11.3237 1.68537 0 0 -378.339 PRESSURE: 913800 -11482 -181.534 -191.246 -181.534 -12046 -147.513 -181.651 -143.054 -13619.8 GPRESSURE: 913800 560.409 -51.0281 -68.0414 58.356 -95.9734 -9.68796 -94.1544 67.3981 -1565.2 PRESSAVG: 913800 696.725 -33.355 44.2297 -33.355 521.082 -33.4319 55.7274 -32.7587 -1141.94 GPRESSAVG: 913800 688.376 -41.4735 46.7935 -24.2545 526.753 -32.4146 52.1254 -20.0853 -1147.74 ENERGY: 913800 6297.1484 12342.4176 4992.3732 232.5930 -113408.1283 1144.0779 1.9143 0.0000 35040.9668 -53356.6371 307.0072 -88397.6040 -53172.1381 307.4346 -12382.6068 -366.9215 456515.3087 25.2894 22.4644 SMD 913900 -10.8776 -11.4812 1.36836 0 0 -356.383 PRESSURE: 913900 -11233.5 -410.087 288.012 -410.087 -11154.5 -87.1135 287.697 -90.6905 -12989 GPRESSURE: 913900 1158.63 -226.924 270.458 -171.179 1022.86 -92.7364 165.874 -30.7602 -580.227 PRESSAVG: 913900 671.849 -47.5788 99.7063 -47.5788 572.467 -166.737 106.984 -166.6 -1224.92 GPRESSAVG: 913900 669.908 -41.5699 91.4297 -49.9633 572.332 -167.043 113.874 -166.774 -1226.57 ENERGY: 913900 6386.0742 12151.3305 5043.6022 266.8300 -113802.7808 1515.0665 1.3674 0.0000 35075.7541 -53362.7561 307.3119 -88438.5102 -53184.7097 308.1822 -11792.3203 533.7554 455065.2258 6.4667 5.2246 SMD 914000 -10.634 -11.7752 1.33633 0 0 -354.227 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 914000 -11871.6 39.7242 145.385 39.7242 -11773.3 45.0089 136.876 41.2881 -13607.9 GPRESSURE: 914000 343.222 182.341 141.748 78.9755 695.027 64.5049 222.498 76.863 -1188.68 PRESSAVG: 914000 550.006 -83.3998 161.616 -83.3998 609.6 -164.255 155.498 -165.957 -1260.26 GPRESSAVG: 914000 552.172 -91.2424 174.254 -76.3891 610.522 -166.248 145.102 -170.211 -1248.46 TIMING: 914000 CPU: 21237.8, 0.0231486/step Wall: 21237.8, 0.0231486/step, 32.7038 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 914000 6320.7916 12391.9416 5037.6004 250.1379 -113653.7346 1283.9290 1.6993 0.0000 35028.2820 -53339.3527 306.8960 -88367.6347 -53157.6627 308.5779 -12417.6052 -50.1438 456661.1241 -33.5521 -28.5887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 914000 WRITING COORDINATES TO DCD FILE AT STEP 914000 WRITING COORDINATES TO RESTART FILE AT STEP 914000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 914000 FINISHED WRITING RESTART VELOCITIES SMD 914100 -10.3721 -11.5983 1.69548 0 0 -379.25 PRESSURE: 914100 -12368.5 -19.8739 85.8597 -19.8739 -11990.3 -125.32 89.4239 -125.816 -14028.8 GPRESSURE: 914100 203.92 24.6869 23.1042 39.0582 148.503 -225.178 270.594 -148.132 -1560 PRESSAVG: 914100 542.283 -96.1149 167.992 -96.1149 649.96 -149.422 169.752 -155.174 -1158.59 GPRESSAVG: 914100 536.188 -98.0554 165.123 -100.838 646.396 -149.562 175.351 -153.397 -1158.28 ENERGY: 914100 6438.0113 12292.5008 5107.5349 256.7493 -113693.9486 1158.7481 1.3080 0.0000 35109.9675 -53329.1287 307.6117 -88439.0962 -53138.4203 308.3151 -12795.8624 -402.5267 457094.7184 11.2173 8.1000 SMD 914200 -10.7483 -11.3906 1.53602 0 0 -368.24 PRESSURE: 914200 -12042 -23.6043 1.76149 -23.6043 -11411.8 -307.172 18.3554 -310.83 -13774 GPRESSURE: 914200 477.158 93.6429 4.47199 170.899 829.143 -340.464 165.712 -259.381 -1103.15 PRESSAVG: 914200 549.081 13.2387 10.5559 13.2387 741.181 -152.851 20.7537 -154.2 -1241.12 GPRESSAVG: 914200 552.245 10.5736 5.52918 11.2553 735.706 -152.23 15.7648 -165.696 -1250.06 ENERGY: 914200 6424.7509 12142.5575 5008.1266 268.0421 -113750.4145 1429.1494 2.3785 0.0000 35192.4115 -53282.9981 308.3340 -88475.4096 -53102.1216 308.7077 -12409.2594 67.7177 456699.6296 16.3809 12.6314 SMD 914300 -10.8667 -11.7065 1.38937 0 0 -358.121 PRESSURE: 914300 -11425.4 -71.495 -170.254 -71.495 -11264.8 -2.73252 -159.139 -7.1598 -13458.6 GPRESSURE: 914300 794.119 -10.7077 -308.267 -36.6923 936.408 11.0458 61.7618 -4.19792 -1192.61 PRESSAVG: 914300 545.607 -51.7882 172.797 -51.7882 666.937 -95.5321 185.835 -98.9616 -1260.44 GPRESSAVG: 914300 543.7 -55.6225 170.175 -40.8255 664.84 -90.1087 189.341 -105.016 -1250.28 ENERGY: 914300 6403.6017 12226.8834 5038.5935 224.3800 -114186.6830 1714.1886 2.3017 0.0000 35314.1911 -53262.5429 309.4010 -88576.7340 -53074.3644 308.4743 -12049.5932 179.3070 456599.6893 -15.9642 -13.9125 SMD 914400 -10.5648 -11.7823 1.34194 0 0 -354.894 PRESSURE: 914400 -10978.4 52.4137 -190.907 52.4137 -11006.2 -356.273 -181.85 -356.73 -12912.9 GPRESSURE: 914400 1057.68 105.297 -174.686 110.055 975.234 -41.0539 -63.055 -83.1716 -1036.39 PRESSAVG: 914400 564.58 -15.622 86.651 -15.622 768.121 -230.131 99.7436 -233.562 -1321.87 GPRESSAVG: 914400 565.825 -1.28914 88.5633 -23.6803 768.229 -233.598 103.399 -208.03 -1325.69 ENERGY: 914400 6283.9391 12273.3135 5046.1190 252.3154 -113625.7122 1444.0917 1.3133 0.0000 35119.8866 -53204.7337 307.6986 -88324.6203 -53017.1443 309.1584 -11632.5237 332.1766 457128.5050 3.6117 2.7886 SMD 914500 -10.6945 -11.5661 1.15862 0 0 -342.227 PRESSURE: 914500 -12032.4 -34.3836 161.238 -34.3836 -11609.5 -346.533 168.556 -333.949 -13571.1 GPRESSURE: 914500 302.856 110.74 33.6058 157.67 532.446 -158.42 124.967 -218.21 -1312.11 PRESSAVG: 914500 534.27 -55.6461 72.5487 -55.6461 703.356 -199.704 80.1497 -192.866 -1325.15 GPRESSAVG: 914500 538.348 -61.5148 62.0081 -61.8966 704.832 -193.999 76.6753 -207.034 -1327.19 ENERGY: 914500 6491.3008 12081.6406 5034.6873 251.8771 -113948.4940 1553.2232 2.0258 0.0000 35288.5121 -53245.2271 309.1760 -88533.7391 -53063.6970 308.5811 -12404.3376 -158.9352 456414.2714 -29.1761 -28.0033 SMD 914600 -10.8612 -11.6471 1.15766 0 0 -342.23 PRESSURE: 914600 -11348.8 128.927 98.8822 128.927 -10999.7 -157.915 99.3162 -147.737 -13012.7 GPRESSURE: 914600 503.458 228.867 -36.9865 75.7011 669.588 31.3059 69.2963 -21.0059 -1059.22 PRESSAVG: 914600 508.937 -83.6169 145.403 -83.6169 642.72 -112.474 149.255 -100.634 -1157.38 GPRESSAVG: 914600 504.489 -80.8309 157.661 -84.2912 643.305 -114.548 155.015 -94.3375 -1162.6 ENERGY: 914600 6342.3216 12251.3207 5053.6282 238.0617 -113619.7506 1324.3934 1.5214 0.0000 35198.8954 -53209.6082 308.3908 -88408.5036 -53020.1039 309.3741 -11787.0459 37.9408 456464.2085 -1.9092 -4.9369 SMD 914700 -10.4386 -11.2526 1.01821 0 0 -332.611 PRESSURE: 914700 -11478.8 -28.6749 134.119 -28.6749 -11546.7 -61.9183 130.51 -48.6879 -13555.8 GPRESSURE: 914700 599.12 -93.5265 85.644 -77.1614 265.789 108.491 260.664 49.0987 -1439.44 PRESSAVG: 914700 590.538 -71.3476 75.4565 -71.3476 685.366 -52.8386 73.5558 -43.3551 -1266.62 GPRESSAVG: 914700 598.049 -78.2615 72.7534 -58.0032 694.486 -52.4873 68.0335 -54.3968 -1267.53 ENERGY: 914700 6390.9946 12190.1171 5040.3663 251.5455 -113707.3747 1231.8881 2.4839 0.0000 35325.1973 -53274.7820 309.4974 -88599.9792 -53084.9536 308.8687 -12193.7488 -191.5100 456902.4452 3.0945 8.3357 SMD 914800 -10.2616 -11.3481 1.65441 0 0 -376.882 PRESSURE: 914800 -11772.5 57.5167 55.2757 57.5167 -11358.5 215.591 60.1043 228.261 -13823.7 GPRESSURE: 914800 529.163 -2.62058 66.7142 89.0419 633.609 78.692 145.928 -22.4633 -1113.2 PRESSAVG: 914800 580.869 -66.9461 57.6638 -66.9461 637.036 -40.2103 60.3829 -28.5088 -1203.32 GPRESSAVG: 914800 573.769 -61.4566 51.8622 -69.2006 634.388 -50.2131 64.9681 -31.0136 -1187.34 ENERGY: 914800 6456.6691 12215.0493 4993.3395 243.5317 -113533.4204 1242.3329 3.2111 0.0000 35105.1147 -53274.1721 307.5692 -88379.2868 -53093.4315 308.6911 -12318.2178 16.5233 455981.4035 4.8623 6.9382 SMD 914900 -10.6078 -11.2807 0.834945 0 0 -320.016 PRESSURE: 914900 -11821.3 -111.331 -20.5395 -111.331 -11883.2 223.859 -24.2137 237.951 -13238.4 GPRESSURE: 914900 456.402 25.6764 -94.7707 -2.49279 368.793 154.686 96.2726 92.729 -1230.65 PRESSAVG: 914900 588.669 -18.5337 54.7252 -18.5337 679.975 12.9929 55.9403 26.904 -1253.21 GPRESSAVG: 914900 594.966 -15.2096 61.1605 -23.5317 677.602 19.3137 50.5318 34.9306 -1260.67 ENERGY: 914900 6307.1149 12439.0637 5019.9966 243.9017 -113761.9442 1307.8252 2.0817 0.0000 35097.3190 -53344.6413 307.5009 -88441.9603 -53151.9362 308.7490 -12314.2924 -135.1510 455927.3411 5.1437 3.9647 SMD 915000 -10.6307 -11.1373 1.26006 0 0 -349.623 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 915000 -11249.2 -198.85 -574.359 -198.85 -11659.8 -288.925 -584.749 -280.271 -13601.1 GPRESSURE: 915000 842.942 -6.68895 -380.251 23.7675 594.253 -207.152 -307.864 -234.91 -1472.18 PRESSAVG: 915000 659.691 -55.1563 -85.4298 -55.1563 599.862 10.0201 -95.1468 21.5825 -1167.34 GPRESSAVG: 915000 661.827 -61.61 -84.9956 -46.0777 599.344 8.18898 -88.7011 29.6982 -1170.01 TIMING: 915000 CPU: 21261.1, 0.0232186/step Wall: 21261.1, 0.0232186/step, 32.7963 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 915000 6377.7773 12109.4995 5066.5935 244.3717 -113501.8324 1323.9120 1.7626 0.0000 35003.2352 -53374.6805 306.6766 -88377.9157 -53191.6077 308.5843 -12170.0231 -11.6610 456651.7111 30.7370 30.3858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 915000 WRITING COORDINATES TO DCD FILE AT STEP 915000 WRITING COORDINATES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART VELOCITIES SMD 915100 -10.6857 -11.1485 0.993873 0 0 -331.198 PRESSURE: 915100 -11449.8 57.5118 10.7458 57.5118 -11552.8 -76.2845 12.5863 -70.6055 -13484.7 GPRESSURE: 915100 716.988 -45.0228 7.34567 183.737 550.381 -2.91151 -3.51697 -81.0129 -1122.73 PRESSAVG: 915100 561.561 -50.206 -57.9007 -50.206 582.847 15.2306 -63.2017 23.6069 -1149.43 GPRESSAVG: 915100 559.553 -51.8919 -57.3269 -68.6048 581.831 13.7695 -61.5161 26.2229 -1144.16 ENERGY: 915100 6364.6896 12274.3187 5011.9584 247.4117 -113508.0141 1165.4522 1.4660 0.0000 35008.3530 -53434.3645 306.7214 -88442.7175 -53251.5881 307.7998 -12162.4117 48.2138 455903.8352 -1.6742 -0.9241 SMD 915200 -10.9343 -10.8431 1.43703 0 0 -362.057 PRESSURE: 915200 -11684.8 -291.133 -15.442 -291.133 -12079.8 171.586 -15.4829 179.987 -13129.3 GPRESSURE: 915200 736.018 0.462622 30.6719 -27.4575 505.15 74.0935 59.4195 156.699 -871.091 PRESSAVG: 915200 664.801 -15.5312 48.641 -15.5312 535.775 82.1322 49.5965 88.7256 -1177.18 GPRESSAVG: 915200 665.675 -10.7373 54.2181 0.367831 535.176 75.195 44.0097 74.3814 -1179.43 ENERGY: 915200 6418.0406 12206.6592 5054.5230 257.6227 -113933.6136 1480.8110 2.2896 0.0000 35149.3697 -53364.2978 307.9569 -88513.6675 -53177.9251 307.7071 -12297.9766 123.3591 455606.0737 7.7971 7.1411 SMD 915300 -10.9096 -11.2552 1.44137 0 0 -362.428 PRESSURE: 915300 -10828.9 217.253 -15.945 217.253 -11531.5 -135.427 -21.4419 -128.763 -13702.3 GPRESSURE: 915300 1089.16 225.374 114.805 59.3633 614.626 -163.67 57.3729 19.3819 -1227.65 PRESSAVG: 915300 702.867 117.338 57.7919 117.338 527.417 18.7119 55.0411 25.8027 -1176.35 GPRESSAVG: 915300 697.466 126.437 54.6985 106.403 524.971 22.5917 51.3356 36.5558 -1172.36 ENERGY: 915300 6352.6797 12339.8781 5015.0940 235.3687 -113686.6179 1398.6900 2.4126 0.0000 35132.5434 -53209.9514 307.8095 -88342.4948 -53025.3629 308.6726 -12020.8785 158.7127 456747.4983 17.9774 16.6921 SMD 915400 -10.7045 -11.4337 1.49962 0 0 -366.545 PRESSURE: 915400 -11636 -55.9068 -282.509 -55.9068 -11431 -21.8042 -290.439 -9.02339 -13376.8 GPRESSURE: 915400 721.071 83.3013 -104.15 -36.8464 773.833 11.8854 -79.3096 -16.1183 -989.922 PRESSAVG: 915400 567.436 85.2699 -13.9303 85.2699 567.41 10.7681 -22.6581 20.852 -1162.28 GPRESSAVG: 915400 571.411 77.544 -17.7934 95.4254 577.548 20.8619 -17.0285 17.8768 -1164.8 ENERGY: 915400 6349.3476 12182.3779 5031.5756 252.8019 -113731.6076 1391.4303 1.9305 0.0000 35289.4011 -53232.7425 309.1838 -88522.1436 -53046.0577 308.9555 -12147.9422 168.3271 456179.3627 -9.1453 -5.2812 SMD 915500 -10.4962 -11.4047 1.64494 0 0 -376.711 PRESSURE: 915500 -11306.2 382.057 -245.793 382.057 -12074.9 137.946 -258.14 155.022 -13409.8 GPRESSURE: 915500 812.642 422.104 -210.223 205.29 459.509 173.393 -131.04 -13.9752 -1023.6 PRESSAVG: 915500 651.451 21.6845 -7.37762 21.6845 513.68 122.134 -16.5754 135.506 -1136.94 GPRESSAVG: 915500 642.238 24.1849 0.582037 19.8475 514.469 117.669 -23.6071 123.659 -1141.23 ENERGY: 915500 6439.9650 12277.3370 5018.1125 254.6249 -113891.2596 1401.5178 2.4397 0.0000 35330.6843 -53166.5783 309.5455 -88497.2627 -52979.0955 309.4577 -12263.6235 82.8505 456821.5127 9.3976 5.1601 SMD 915600 -10.4763 -11.5243 1.57064 0 0 -371.618 PRESSURE: 915600 -11240.9 -103.157 123.958 -103.157 -11767.3 149.083 115.332 159.358 -12877.1 GPRESSURE: 915600 783.705 57.3474 84.112 88.6674 364.052 239.869 155.364 148.01 -772.49 PRESSAVG: 915600 590.398 -0.890443 -40.768 -0.890443 455.545 87.5023 -49.0859 100.379 -964.303 GPRESSAVG: 915600 589.735 -7.41961 -48.2257 -4.68088 440.4 84.9518 -41.7898 107.467 -962.503 ENERGY: 915600 6361.3065 12264.4989 5055.8369 247.0105 -113402.0911 1218.3763 2.3806 0.0000 35098.3777 -53154.3037 307.5102 -88252.6815 -52970.3392 309.3775 -11961.7557 125.0891 455993.4986 27.2134 22.5439 SMD 915700 -10.4775 -11.3276 1.50047 0 0 -366.813 PRESSURE: 915700 -11238.7 -215.442 -100.966 -215.442 -11856.4 61.994 -106.712 75.2821 -13089.8 GPRESSURE: 915700 443.119 -107.35 148.159 -157.865 476.204 24.701 6.75496 -130.967 -1140.19 PRESSAVG: 915700 554.34 -40.5243 -34.2909 -40.5243 584.134 125.442 -44.1962 137.278 -1050.5 GPRESSAVG: 915700 562.685 -40.6872 -29.4389 -26.0874 589.596 131.121 -47.2635 140.816 -1052.62 ENERGY: 915700 6389.2457 12239.8539 5074.7736 240.2178 -113581.8683 1126.4086 2.2984 0.0000 35336.8410 -53172.2293 309.5994 -88509.0703 -52986.2557 309.1951 -12061.6157 -73.6207 456287.8944 29.3249 33.2214 SMD 915800 -10.8981 -10.9798 1.34801 0 0 -356.289 PRESSURE: 915800 -11576.9 -36.5898 -400.217 -36.5898 -11594.9 57.5998 -399.801 71.4355 -12424.2 GPRESSURE: 915800 665.4 -132.103 -72.4854 30.1745 619.394 51.5759 -126.605 6.47398 -797.207 PRESSAVG: 915800 548.805 5.32507 -112.809 5.32507 491.053 68.6447 -116.751 82.9332 -1091.11 GPRESSAVG: 915800 551.344 1.0732 -111.078 -0.396629 492.511 62.7948 -119.359 70.3943 -1090.89 ENERGY: 915800 6296.0428 12371.6934 5051.4013 248.7047 -113853.7169 1325.8745 2.7988 0.0000 35318.5967 -53238.6046 309.4396 -88557.2013 -53039.2819 309.0932 -11865.3133 162.5289 455380.3440 -17.0839 -15.6797 SMD 915900 -10.8677 -11.0632 0.995661 0 0 -331.878 PRESSURE: 915900 -11779.1 -215.953 -294.022 -215.953 -12338.2 39.3392 -291.902 49.8467 -12934.8 GPRESSURE: 915900 386.87 -51.8589 -141.793 -134.752 59.3475 -2.75851 -138.973 98.7136 -1061.15 PRESSAVG: 915900 680.521 51.1453 -146.397 51.1453 428.164 49.6495 -146.994 63.5253 -1083.23 GPRESSAVG: 915900 679.269 54.3725 -147.578 51.769 435.165 48.1614 -145.681 69.815 -1086.17 ENERGY: 915900 6395.5423 12252.0480 5078.2196 235.2573 -113615.6011 1217.5981 2.9242 0.0000 35131.1267 -53302.8848 307.7971 -88434.0115 -53116.5807 308.7238 -12350.7082 -204.9784 456481.5163 8.4855 9.4211 SMD 916000 -10.6388 -10.8463 1.29354 0 0 -352.644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 916000 -11954.4 85.497 150.029 85.497 -12302.4 17.0283 151.354 29.1868 -13325 GPRESSURE: 916000 442.513 128.14 84.031 96.133 -119.976 11.5827 -16.5147 90.3955 -1416.77 PRESSAVG: 916000 657.997 16.211 -93.8655 16.211 426.914 -34.9489 -96.2978 -23.7546 -962.263 GPRESSAVG: 916000 658.289 17.0631 -96.1743 8.21508 422.139 -35.0772 -106.542 -8.82473 -961.183 TIMING: 916000 CPU: 21284.3, 0.0231997/step Wall: 21284.3, 0.0231997/step, 32.7631 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 916000 6470.0457 12273.1756 5027.6133 229.1252 -113540.8363 1071.9911 1.9022 0.0000 35240.4202 -53226.5631 308.7546 -88466.9833 -53041.9103 309.1589 -12527.2543 -364.7433 456999.6217 40.8827 39.7484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 916000 WRITING COORDINATES TO DCD FILE AT STEP 916000 WRITING COORDINATES TO RESTART FILE AT STEP 916000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 916000 FINISHED WRITING RESTART VELOCITIES SMD 916100 -10.5247 -11.0328 1.15476 0 0 -343.071 PRESSURE: 916100 -11172.6 51.6479 -112.56 51.6479 -11383.5 159.142 -115.063 168.448 -12770.7 GPRESSURE: 916100 1031.07 281.118 107.298 94.4475 674.258 149.562 -151.695 181.222 -804.907 PRESSAVG: 916100 437.995 -16.1665 -134.558 -16.1665 409.485 2.68731 -135.73 14.3664 -927.264 GPRESSAVG: 916100 438.263 -15.6494 -142.483 -4.05564 411.065 7.57237 -130.401 2.48335 -920.696 ENERGY: 916100 6421.3274 12206.4627 5110.8245 257.9312 -113606.5230 1232.1209 2.3206 0.0000 35266.0169 -53109.5190 308.9789 -88375.5359 -52919.3582 308.5628 -11775.5891 300.1414 456101.2752 -26.5945 -23.7892 SMD 916200 -10.3998 -11.0685 1.57732 0 0 -372.499 PRESSURE: 916200 -12168.4 91.5554 173.144 91.5554 -12140.6 -79.6231 168.677 -69.9199 -13408 GPRESSURE: 916200 99.8011 191.189 227.82 176.344 111.59 140.659 203.814 5.69017 -1381.3 PRESSAVG: 916200 558.634 -2.68125 -120.823 -2.68125 508.846 39.1134 -125.02 49.638 -1118.25 GPRESSAVG: 916200 563.68 -6.49045 -116.202 -5.9337 517.477 36.0772 -116.104 52.9714 -1130.97 ENERGY: 916200 6484.7289 12248.8058 5002.1550 231.9084 -113589.1786 1155.8047 0.7780 0.0000 35337.3831 -53127.6147 309.6042 -88464.9978 -52940.8047 309.5248 -12572.3351 -389.9709 455823.7333 -16.9248 -16.6051 LDB: ============= START OF LOAD BALANCING ============== 21333.4 LDB: ============== END OF LOAD BALANCING =============== 21333.4 SMD 916300 -10.4313 -11.222 0.970315 0 0 -330.395 PRESSURE: 916300 -11442.8 -274.993 -181.481 -274.993 -11257.4 -103.158 -194.598 -100.978 -13342.2 GPRESSURE: 916300 632.243 25.0741 -26.751 100.404 659.054 -260.657 -227.151 -65.3128 -1146.83 PRESSAVG: 916300 605.676 -41.8933 -64.6806 -41.8933 554.702 88.8807 -75.3892 93.7185 -1157.86 GPRESSAVG: 916300 601.189 -35.8144 -56.7318 -46.1188 542.355 85.9582 -79.3448 90.5874 -1147.68 ENERGY: 916300 6370.4567 12294.4413 5073.9676 241.8098 -113650.5251 1349.7492 1.0245 0.0000 35117.1566 -53201.9195 307.6747 -88319.0761 -53015.8293 309.0212 -12014.1357 48.1558 455814.8907 0.8384 -1.3800 LDB: ============= START OF LOAD BALANCING ============== 21335.7 LDB: TIME 21335.7 LOAD: AVG 1.54124 MAX 1.60228 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25697 LDB: TIME 21335.7 LOAD: AVG 1.54124 MAX 1.60228 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25697 LDB: ============== END OF LOAD BALANCING =============== 21335.7 SMD 916400 -10.3316 -11.2989 1.47132 0 0 -365.273 PRESSURE: 916400 -12116.6 -114.769 -551.972 -114.769 -11876.9 308.26 -561.049 304.744 -13602.2 GPRESSURE: 916400 293.801 -98.911 -285.003 -118.11 107.914 200.422 -143.374 111.076 -1291.23 PRESSAVG: 916400 552.529 27.8306 -111.07 27.8306 483.521 71.9932 -123.145 70.6911 -1053.32 GPRESSAVG: 916400 558.667 32.8956 -114.664 12.8309 484.383 73.2594 -113.629 65.0244 -1046.55 ENERGY: 916400 6471.6229 12298.8197 5063.0726 229.3484 -113715.6921 1327.8293 0.8648 0.0000 35159.2331 -53164.9012 308.0433 -88324.1344 -52979.6648 308.8781 -12531.8795 -296.5062 456143.5169 -5.7560 -1.1655 SMD 916500 -9.89548 -10.9975 1.71505 0 0 -382.277 PRESSURE: 916500 -12122.2 200.248 -319.185 200.248 -12080.6 65.3743 -312.712 58.0707 -12942.5 GPRESSURE: 916500 73.4154 137.283 -115.78 16.6737 597.85 187.745 -217.981 -12.0181 -1111.09 PRESSAVG: 916500 639.581 0.131495 -144.947 0.131495 542.123 120.929 -145.55 114.437 -1015.1 GPRESSAVG: 916500 642.757 -9.86497 -147.75 20.1417 544.527 117.532 -151.738 107.862 -1028.81 ENERGY: 916500 6391.3489 12192.2393 5151.0337 245.7411 -113119.1945 914.8192 0.5269 0.0000 34998.0580 -53225.4274 306.6312 -88223.4854 -53036.4707 308.4135 -12381.7832 -146.6082 456929.9046 55.5343 52.8262 SMD 916600 -10.3862 -11.2994 1.72222 0 0 -382.844 PRESSURE: 916600 -11597 370.986 -400.705 370.986 -11840.4 250.005 -408.723 251.071 -12880.1 GPRESSURE: 916600 826.982 135.961 -300.58 276.822 673.854 315.608 -266.812 147.861 -879.074 PRESSAVG: 916600 638.655 10.0091 -39.3603 10.0091 453.56 79.0768 -44.2814 78.2587 -1052.62 GPRESSAVG: 916600 632.456 3.05281 -28.2012 7.75858 457.272 73.9543 -41.5935 98.7327 -1054.73 ENERGY: 916600 6354.6183 12215.7216 5068.5406 242.5011 -113561.9420 1290.5287 1.3212 0.0000 35065.8796 -53322.8309 307.2254 -88388.7105 -53137.8184 307.9772 -12105.8319 207.2542 455145.0330 13.1968 11.6659 SMD 916700 -10.2042 -11.436 1.50016 0 0 -367.486 PRESSURE: 916700 -12110.9 -150.615 -381.342 -150.615 -11634.3 343.761 -398.539 352.104 -13953.3 GPRESSURE: 916700 404.394 -99.8332 -228.223 85.4698 596.671 177.184 -212.919 52.0499 -1413.9 PRESSAVG: 916700 557.709 -27.8979 -28.4289 -27.8979 539.22 75.84 -35.9164 79.9094 -1115.07 GPRESSAVG: 916700 560.1 -8.92932 -33.7797 -44.1582 532.397 78.7792 -44.8339 78.145 -1109.9 ENERGY: 916700 6405.7387 12220.5672 5048.6772 242.6642 -113371.4131 1027.8833 3.0153 0.0000 35122.9832 -53299.8841 307.7257 -88422.8673 -53115.4244 308.2546 -12566.1976 -137.6102 455166.1114 -6.0466 -5.8011 SMD 916800 -10.2104 -11.434 1.40787 0 0 -361.143 PRESSURE: 916800 -11940.5 -85.5401 -529.308 -85.5401 -11363 -48.3277 -541.022 -42.3531 -12996.1 GPRESSURE: 916800 389.989 39.6752 -65.4677 23.0459 818.996 -27.0219 -200.602 136.058 -740.68 PRESSAVG: 916800 558.458 14.5142 -174.638 14.5142 563.353 107.361 -193.167 118.064 -1036.34 GPRESSAVG: 916800 556.052 0.626063 -175.936 27.2372 554.105 110.475 -181.915 118.207 -1037.18 ENERGY: 916800 6372.7293 12159.0654 5018.5841 236.8997 -113557.3636 1099.1384 2.2900 0.0000 35363.2265 -53305.4301 309.8306 -88668.6566 -53114.6202 308.7398 -12099.8568 156.1020 454718.3473 28.4889 24.3273 SMD 916900 -10.3901 -11.4692 1.35505 0 0 -357.542 PRESSURE: 916900 -11992.2 -31.769 -22.4127 -31.769 -11824.5 -389.571 -27.7654 -382.553 -12830.6 GPRESSURE: 916900 247.055 21.337 130.068 6.0159 474.989 -111.71 -106.224 -351.879 -901.484 PRESSAVG: 916900 488.055 -28.9006 -50.5872 -28.9006 632.685 -81.1148 -57.7793 -72.5082 -1052.84 GPRESSAVG: 916900 484.788 -18.8244 -50.0432 -28.1592 631.952 -79.1752 -69.7873 -75.825 -1049.29 ENERGY: 916900 6421.3770 12052.2347 5046.7679 241.2023 -113352.2913 1038.2860 1.4025 0.0000 35231.7622 -53319.2588 308.6788 -88551.0210 -53137.4488 308.5315 -12215.7639 -59.8134 455550.6233 22.6336 22.4851 SMD 917000 -10.3205 -11.4138 1.48134 0 0 -366.386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 917000 -11709 -124.51 169.711 -124.51 -11095 -250.773 172.721 -245.55 -13457.9 GPRESSURE: 917000 715.338 -90.6513 71.2171 -54.7389 966.683 -115.401 -157.969 -328.716 -1310.6 PRESSAVG: 917000 488.081 -21.9898 -75.0592 -21.9898 654.624 23.2881 -71.8363 25.725 -1194.71 GPRESSAVG: 917000 491.319 -27.8982 -84.815 -16.9794 662.835 30.5256 -63.0446 11.1743 -1197.11 TIMING: 917000 CPU: 21307.6, 0.0233006/step Wall: 21307.6, 0.0233006/step, 32.8992 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 917000 6466.1315 12240.6843 5049.3983 243.0336 -113760.5092 1376.9308 2.2091 0.0000 35076.6376 -53305.4841 307.3197 -88382.1216 -53125.1797 308.4461 -12087.2972 123.8071 455396.0235 -17.3333 -14.3188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 917000 WRITING COORDINATES TO DCD FILE AT STEP 917000 WRITING COORDINATES TO RESTART FILE AT STEP 917000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 917000 FINISHED WRITING RESTART VELOCITIES SMD 917100 -10.3539 -11.4155 1.55342 0 0 -371.464 PRESSURE: 917100 -11679.2 -193.412 58.9526 -193.412 -11323.2 -79.6162 60.0391 -75.0431 -13217.6 GPRESSURE: 917100 659.79 -62.7769 29.1345 30.0499 765.014 -137.598 -20.5615 -244.146 -1100.29 PRESSAVG: 917100 561.358 -94.1449 -74.9112 -94.1449 656.114 11.2379 -70.3202 15.7632 -1250.21 GPRESSAVG: 917100 561.725 -101.31 -70.6481 -97.7283 657.145 5.15389 -79.8494 33.5446 -1242.35 ENERGY: 917100 6346.8800 12117.0121 5037.8217 236.3424 -113592.3676 1289.0226 1.0509 0.0000 35044.7436 -53519.4943 307.0402 -88564.2379 -53327.8023 307.7298 -12073.3291 108.1728 455712.6510 -10.9128 -7.8265 SMD 917200 -10.5753 -11.2331 1.43999 0 0 -363.653 PRESSURE: 917200 -11820.9 -361.096 -113.59 -361.096 -12071.4 381.591 -119.757 388.084 -13005.5 GPRESSURE: 917200 411.814 -180.827 -93.567 -206.668 323.282 224.466 -104.959 209.291 -911.596 PRESSAVG: 917200 566.036 -40.6528 -49.8138 -40.6528 548.192 -14.1226 -53.6417 -8.57148 -1141.13 GPRESSAVG: 917200 562.719 -37.441 -46.9089 -46.8762 554.127 -15.013 -41.5644 -14.2741 -1149.8 ENERGY: 917200 6323.1920 12168.4531 5037.5242 237.4774 -113412.1271 1127.4833 3.6130 0.0000 35023.7194 -53490.6648 306.8560 -88514.3842 -53308.0426 307.4467 -12299.2882 -58.8333 455206.9706 -8.9667 -10.9848 SMD 917300 -10.8922 -10.9812 1.41004 0 0 -361.641 PRESSURE: 917300 -11749.7 -389.771 -240.292 -389.771 -11157 -368.24 -249.83 -368.434 -13430.6 GPRESSURE: 917300 434.73 -167.08 131.677 -28.1314 757.462 -390.525 -12.537 -347.659 -1466.48 PRESSAVG: 917300 581.794 -87.5205 -30.8168 -87.5205 560.646 -26.5596 -40.4096 -24.2671 -1133.11 GPRESSAVG: 917300 581.874 -81.3731 -27.8688 -87.6886 559.848 -24.0808 -47.4909 -19.9311 -1131.51 ENERGY: 917300 6280.6391 12128.8001 5004.9387 251.4633 -113213.9183 913.2188 2.5124 0.0000 35129.2087 -53503.1373 307.7803 -88632.3460 -53319.3059 307.3189 -12112.4584 -91.4301 455997.3012 3.1105 3.4041 SMD 917400 -10.2259 -11.0671 1.45957 0 0 -365.152 PRESSURE: 917400 -11801.1 -125.668 -702.102 -125.668 -11465.5 39.9771 -710.589 33.2544 -13174.1 GPRESSURE: 917400 541.083 16.6707 -207.906 -5.69064 756.862 -19.176 -249.337 103.673 -952.519 PRESSAVG: 917400 562.08 58.6742 -129.66 58.6742 659.685 2.83063 -139.626 2.30312 -1221.33 GPRESSAVG: 917400 560.424 48.7797 -122.724 58.2445 656.606 4.58464 -138.356 6.09506 -1221.19 ENERGY: 917400 6344.0681 12193.6777 5042.4103 251.9625 -113851.2648 1352.3627 1.6751 0.0000 35202.2820 -53462.8265 308.4205 -88665.1084 -53275.9897 307.3723 -12146.9261 115.1421 454508.8353 0.1454 -1.3867 SMD 917500 -10.5247 -11.2818 1.59502 0 0 -374.632 PRESSURE: 917500 -12775.7 162.546 251.676 162.546 -11819.7 -322.524 245.017 -318.031 -13412.6 GPRESSURE: 917500 -115.225 164.793 300.414 377.971 575.899 -268.984 387.895 -290.186 -1206.23 PRESSAVG: 917500 553.506 72.6066 -11.3529 72.6066 626.612 115.974 -17.8041 111.653 -1128.16 GPRESSAVG: 917500 557.992 76.9604 -20.0193 71.7174 635.036 120.411 -12.0934 106.073 -1122.22 ENERGY: 917500 6338.8282 12379.9380 5010.9865 245.9579 -113395.7841 985.9057 1.7354 0.0000 34863.4437 -53568.9886 305.4518 -88432.4324 -53391.8265 307.8938 -12669.3453 -248.5202 456264.4296 17.3195 23.6011 SMD 917600 -10.303 -11.3053 1.8575 0 0 -392.938 PRESSURE: 917600 -11652.7 -351.634 -136.134 -351.634 -11275.1 144.9 -150.804 143.732 -13225 GPRESSURE: 917600 848.509 -165.432 -111.287 -200.264 930.934 97.2885 70.3946 -50.5733 -939.732 PRESSAVG: 917600 520.682 -10.3061 -61.659 -10.3061 631.748 59.2698 -72.3333 57.854 -1213.55 GPRESSAVG: 917600 520.763 -3.14893 -65.2315 -5.09204 622.772 44.9058 -81.3512 49.6635 -1212.88 ENERGY: 917600 6298.0763 12212.3631 5001.2239 244.5733 -113883.3210 1452.0555 1.5891 0.0000 35122.1599 -53551.2799 307.7185 -88673.4398 -53368.7761 307.2843 -12050.9461 279.9036 454623.1906 -20.3725 -23.1141 SMD 917700 -10.4295 -11.3161 1.86401 0 0 -393.46 PRESSURE: 917700 -11710.5 266.464 -98.6517 266.464 -11769.5 -82.4894 -106.748 -81.0813 -13223.5 GPRESSURE: 917700 416.206 -15.6687 -195.636 -10.1314 489.802 -115.721 119.257 64.6141 -1006.59 PRESSAVG: 917700 628.81 -45.0079 -63.2478 -45.0079 552.164 6.22177 -73.913 7.03082 -1211.42 GPRESSAVG: 917700 629.17 -44.4051 -53.7113 -52.8383 543.092 0.327137 -71.8973 16.6684 -1214.71 ENERGY: 917700 6398.2682 12271.3302 5031.4279 243.9150 -113451.6717 1051.8587 1.2551 0.0000 34865.1762 -53588.4405 305.4670 -88453.6167 -53409.7808 307.7394 -12234.4945 -33.5282 455690.5028 -10.1492 -14.1504 SMD 917800 -10.4836 -11.5475 1.3983 0 0 -361.173 PRESSURE: 917800 -11620.5 -42.6439 36.2253 -42.6439 -11631.6 302.275 26.5712 313.108 -13179.1 GPRESSURE: 917800 464.005 -106.532 -54.9697 9.13297 847.19 192.643 96.1779 146.84 -999.528 PRESSAVG: 917800 539.185 -19.2439 -9.05125 -19.2439 440.139 84.0541 -16.2849 87.4254 -1097.29 GPRESSAVG: 917800 541.247 -21.5936 -17.3356 -11.9664 452.052 93.2811 -9.25534 87.0864 -1099.35 ENERGY: 917800 6339.7157 12085.6670 5024.7134 241.9084 -113542.8630 1269.9679 2.2315 0.0000 35075.8681 -53502.7911 307.3129 -88578.6592 -53330.0647 307.5269 -12143.7620 103.8893 456092.6238 -39.3231 -35.3506 SMD 917900 -10.362 -11.3835 1.54755 0 0 -371.612 PRESSURE: 917900 -11895.6 -95.4077 -248.315 -95.4077 -12216.3 210.198 -269.634 223.246 -13698.9 GPRESSURE: 917900 433.972 -212.446 -93.183 -122.105 198.938 106.316 -24.1744 175.834 -1729.99 PRESSAVG: 917900 594.884 1.84844 -56.3721 1.84844 546.059 68.8452 -69.6997 79.5081 -1157.51 GPRESSAVG: 917900 585.332 -4.47695 -48.8968 1.77929 542.829 60.1397 -74.0274 88.3767 -1151.71 ENERGY: 917900 6382.5339 12261.5622 5025.3996 254.6764 -113409.7521 1005.8013 4.0997 0.0000 35040.9347 -53434.7443 307.0069 -88475.6791 -53250.6185 307.6545 -12603.6155 -365.6942 457049.1155 -5.5233 -7.8499 SMD 918000 -10.3427 -11.4387 1.20898 0 0 -348.158 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 918000 -11895.3 252.962 -64.5533 252.962 -11870.8 98.5992 -87.2279 104.469 -13130 GPRESSURE: 918000 682.984 280.937 44.5657 149.259 370.215 308.265 -47.9238 89.8277 -1230.58 PRESSAVG: 918000 532.513 81.5217 -120.165 81.5217 535.81 9.53869 -144.924 20.9746 -1017.24 GPRESSAVG: 918000 534.516 78.5655 -121.769 76.5878 534.762 14.825 -148.963 11.2968 -1028.18 TIMING: 918000 CPU: 21330.7, 0.0231905/step Wall: 21330.7, 0.0231905/step, 32.7373 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 918000 6386.1693 12338.0595 4990.9402 244.9878 -113438.8700 1250.4902 2.6950 0.0000 34912.1842 -53313.3438 305.8788 -88225.5280 -53136.0727 307.2676 -12298.7096 -59.1281 455839.8823 17.0290 13.6986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 918000 WRITING COORDINATES TO DCD FILE AT STEP 918000 WRITING COORDINATES TO RESTART FILE AT STEP 918000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 918000 FINISHED WRITING RESTART VELOCITIES SMD 918100 -10.224 -11.3468 1.39004 0 0 -360.807 PRESSURE: 918100 -11223.3 233.867 -115.624 233.867 -12045.2 412.235 -120.432 412.362 -13182 GPRESSURE: 918100 844.84 105.049 -15.6841 144.037 567.17 305.899 -23.8659 289.09 -1206.7 PRESSAVG: 918100 543.871 23.1834 -99.7393 23.1834 495.841 99.454 -107.89 98.6619 -1122.41 GPRESSAVG: 918100 550.305 20.9763 -97.4124 24.8052 504.972 112.02 -105.704 90.6415 -1125.87 ENERGY: 918100 6446.7669 12184.1965 5022.3312 264.7962 -113599.4795 1320.5557 1.2143 0.0000 35064.5697 -53295.0490 307.2140 -88359.6187 -53110.9352 307.8450 -12150.1650 68.4376 456510.9151 -27.5663 -23.5314 SMD 918200 -10.3783 -11.6008 1.71232 0 0 -383.268 PRESSURE: 918200 -11241.1 142.809 -80.4162 142.809 -12183.8 578.37 -95.9388 581.595 -13050.3 GPRESSURE: 918200 647.664 150.014 65.6876 115.64 265.909 242.225 -157.539 453.203 -1083.73 PRESSAVG: 918200 588.116 101.079 -30.4754 101.079 574.964 108.045 -38.4357 110.771 -1131.1 GPRESSAVG: 918200 582.133 122.702 -29.0061 89.1418 573.176 100.389 -45.7304 116.26 -1124.77 ENERGY: 918200 6347.1851 12124.3784 5073.1026 247.1434 -113195.9363 991.1682 2.0803 0.0000 35158.3580 -53252.5203 308.0357 -88410.8784 -53062.2065 307.5997 -12158.4062 -56.7194 456980.2626 10.6614 10.1797 SMD 918300 -10.4808 -11.5033 1.74676 0 0 -385.731 PRESSURE: 918300 -11695.7 -53.9911 -52.9829 -53.9911 -11821 38.1278 -74.4911 35.8388 -12866.1 GPRESSURE: 918300 829.296 122.868 -66.7637 89.311 892.659 181.343 153.541 20.1583 -778.89 PRESSAVG: 918300 566.93 10.1342 34.9994 10.1342 499.133 93.4784 18.0216 93.5829 -1050.81 GPRESSAVG: 918300 564.171 -8.37065 29.2588 26.6928 502.448 94.7077 23.2911 89.326 -1043.8 ENERGY: 918300 6414.6936 12222.7705 5017.0628 254.4505 -113698.3186 1488.1091 2.8985 0.0000 35023.0950 -53275.2386 306.8506 -88298.3336 -53092.5540 306.8231 -12127.5924 314.3547 456075.4564 5.0829 7.6074 SMD 918400 -10.5067 -11.7649 1.53877 0 0 -371.349 PRESSURE: 918400 -11755.5 -126.071 -81.7145 -126.071 -12346 209.869 -94.4966 205.458 -13596.2 GPRESSURE: 918400 434.689 27.8486 -112.794 140.123 391.694 285.621 171.269 119.933 -1559.8 PRESSAVG: 918400 496.96 133.54 -62.9897 133.54 544.465 34.3225 -77.434 28.9559 -1046.02 GPRESSAVG: 918400 498.863 147.778 -69.7446 128.504 545.557 37.2307 -70.4111 33.0816 -1047 ENERGY: 918400 6417.4285 12182.5872 5076.6206 249.0380 -113368.8663 994.1685 1.9775 0.0000 35191.8672 -53255.1788 308.3293 -88447.0460 -53079.3736 308.1796 -12565.8974 -244.4735 456633.7627 -1.5301 -0.8612 SMD 918500 -10.6225 -11.2236 1.52437 0 0 -370.418 PRESSURE: 918500 -12024.1 42.1009 -148.801 42.1009 -11500.5 -20.2712 -159.238 -30.6657 -13211.6 GPRESSURE: 918500 390.029 -0.0149372 87.1583 94.7001 727.62 -91.3908 102.351 -15.0798 -1326.94 PRESSAVG: 918500 614.368 60.1426 7.65203 60.1426 645.189 104.885 -2.83414 98.3365 -1181.26 GPRESSAVG: 918500 611.253 54.3882 12.269 69.675 639.098 97.4815 -8.67395 96.8743 -1185.91 ENERGY: 918500 6358.8315 12279.6374 4955.8951 251.7551 -113130.9655 885.6247 1.5876 0.0000 35013.2521 -53384.3820 306.7643 -88397.6340 -53195.8293 308.1781 -12245.4034 -69.7647 455910.2437 26.1000 21.4807 SMD 918600 -10.3847 -11.3371 1.53561 0 0 -371.269 PRESSURE: 918600 -11957.5 236.786 -23.1138 236.786 -11700.7 -24.1133 -25.2989 -29.955 -13414.5 GPRESSURE: 918600 525.108 70.3336 88.5548 296.436 1042.87 16.9327 71.378 -143.079 -1202.51 PRESSAVG: 918600 501.462 95.3227 34.0213 95.3227 523.934 38.6422 31.3375 30.2348 -1156.59 GPRESSAVG: 918600 512.719 88.1375 28.6048 87.0229 520.366 42.3789 42.2779 30.7404 -1149.74 ENERGY: 918600 6456.7857 12272.0782 5059.8508 250.0725 -114047.0761 1379.9373 1.3077 0.0000 35172.4217 -53454.6222 308.1589 -88627.0439 -53271.3738 307.7113 -12357.5507 121.8213 454220.8509 -43.7313 -38.8831 SMD 918700 -10.44 -11.5373 1.53138 0 0 -371.045 PRESSURE: 918700 -11422.3 261.446 60.8689 261.446 -11855.4 -108.568 64.5248 -103.745 -13525.5 GPRESSURE: 918700 580.912 239.544 9.58306 247.652 388.956 -216.924 -128.959 -119.705 -1572.55 PRESSAVG: 918700 667.983 154.498 31.2518 154.498 574.067 -37.9814 32.5143 -41.4037 -1227.66 GPRESSAVG: 918700 665.605 157.865 33.7237 149.218 565.87 -40.6714 15.5233 -40.7166 -1234.87 ENERGY: 918700 6339.2448 12172.8877 5063.8090 251.6689 -113209.9977 1045.7312 1.8543 0.0000 34829.0178 -53505.7842 305.1502 -88334.8020 -53314.4797 308.3204 -12267.7628 -200.8946 455364.4432 4.7960 -1.1303 SMD 918800 -10.5049 -11.4082 1.63293 0 0 -378.169 PRESSURE: 918800 -11406 276.986 249.542 276.986 -12642.7 -309.513 251.062 -307.449 -13813 GPRESSURE: 918800 495.196 502.033 218.822 387.244 -284.133 -118.135 198.261 -170.081 -1701.12 PRESSAVG: 918800 597.989 125.075 23.3697 125.075 487.744 7.65168 26.8925 8.3393 -1146.98 GPRESSAVG: 918800 584.418 131.999 24.1843 129.855 497.668 15.0996 29.8749 13.9138 -1145.66 ENERGY: 918800 6359.9143 12098.5405 5012.2917 271.1816 -113123.6477 894.7198 1.5561 0.0000 34970.3189 -53515.1249 306.3882 -88485.4438 -53325.6318 307.7411 -12620.5624 -496.6858 456592.8564 -20.4172 -21.1914 SMD 918900 -10.1979 -11.3979 1.65323 0 0 -379.649 PRESSURE: 918900 -11571.4 -190.752 90.122 -190.752 -12138.5 -587.833 87.1103 -596.363 -13341.4 GPRESSURE: 918900 414.558 -87.6689 -80.0815 -67.9544 117.746 -352.981 94.0512 -340.252 -1415.26 PRESSAVG: 918900 623.088 35.0838 27.2491 35.0838 523.102 -71.1162 28.3069 -76.0558 -1204.4 GPRESSAVG: 918900 631.741 28.2587 29.7491 39.5804 532.618 -73.1298 30.4997 -82.8498 -1201.83 ENERGY: 918900 6322.2892 12303.1442 4998.9687 253.8911 -113344.2770 1055.9301 2.4018 0.0000 34948.7053 -53458.9466 306.1988 -88407.6519 -53278.3241 306.7096 -12350.4455 -294.3169 455553.7860 -19.4019 -12.4913 SMD 919000 -10.6587 -11.7387 1.50123 0 0 -369.158 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 919000 -11351.6 371.957 582.738 371.957 -11844.6 -337.266 585.157 -344.999 -13798.5 GPRESSURE: 919000 582.188 465.297 297.867 201.356 487.387 -65.8737 274.551 -204.87 -1471.11 PRESSAVG: 919000 738.389 41.2132 12.4169 41.2132 589.01 -18.6806 11.36 -25.6052 -1280.16 GPRESSAVG: 919000 739.008 45.7335 21.7954 26.9354 584.2 -27.6409 7.98839 -20.3739 -1274.24 TIMING: 919000 CPU: 21354, 0.0232036/step Wall: 21354, 0.0232036/step, 32.7492 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 919000 6294.9239 12079.5570 5102.0580 247.3968 -113387.3041 972.3150 1.5951 0.0000 35271.0006 -53418.4578 309.0226 -88689.4584 -53227.6650 307.5877 -12331.5632 -133.8439 455578.7537 15.7468 16.3240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 919000 WRITING COORDINATES TO DCD FILE AT STEP 919000 WRITING COORDINATES TO RESTART FILE AT STEP 919000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 919000 FINISHED WRITING RESTART VELOCITIES SMD 919100 -10.2321 -11.657 1.50621 0 0 -369.573 PRESSURE: 919100 -11861.5 -187.739 104.124 -187.739 -11835.5 -271.436 119.866 -287.339 -13786.7 GPRESSURE: 919100 423.671 -131.393 86.7124 -125.044 504.358 72.2629 104.357 -115.13 -1491.56 PRESSAVG: 919100 702.796 128.387 -46.8804 128.387 511.797 -18.4792 -37.6235 -25.9913 -1181.98 GPRESSAVG: 919100 702.246 129.508 -54.0175 136.595 504.488 -7.95828 -31.6503 -25.0756 -1184.94 ENERGY: 919100 6445.1003 12192.6307 5034.7716 238.1512 -113341.4824 1098.8926 3.5290 0.0000 34950.9656 -53377.4414 306.2186 -88328.4069 -53195.4896 308.1038 -12494.5692 -187.8420 456285.3987 10.8725 7.2661 SMD 919200 -10.7676 -11.6562 1.32455 0 0 -357.021 PRESSURE: 919200 -11479.4 78.6492 -309.44 78.6492 -11953.3 149.242 -307.052 137.165 -13014.1 GPRESSURE: 919200 504.692 46.0427 -55.0047 168.077 583.161 40.268 -129.537 -29.783 -827.39 PRESSAVG: 919200 585.091 -19.6991 -61.5871 -19.6991 499.045 -13.2856 -57.0093 -25.5247 -1125.31 GPRESSAVG: 919200 586.143 -19.6484 -51.7221 -13.8401 506.243 -20.9374 -50.3496 -24.4796 -1130.88 ENERGY: 919200 6363.3935 12110.5399 5069.4197 241.3562 -113470.8940 1197.9907 3.4841 0.0000 35079.4325 -53405.2775 307.3442 -88484.7100 -53224.0826 307.3315 -12148.9231 86.8209 456089.1437 -13.7251 -12.8323 SMD 919300 -10.3621 -11.5154 1.44234 0 0 -365.274 PRESSURE: 919300 -11352.7 -69.0445 -272.824 -69.0445 -12218.7 550.203 -284.669 547.428 -13265.2 GPRESSURE: 919300 782.849 -109.805 -82.446 24.2458 271.721 347.994 -56.9947 541.258 -1444.86 PRESSAVG: 919300 707.019 15.6531 18.2484 15.6531 424.21 28.3738 12.1646 20.3165 -1126.25 GPRESSAVG: 919300 714.29 4.81721 18.907 9.5307 421.814 38.7291 11.4729 8.24543 -1130.9 ENERGY: 919300 6430.5548 12354.5353 5061.8544 249.7595 -113531.4894 1177.7332 2.6395 0.0000 34934.6541 -53319.7585 306.0757 -88254.4127 -53133.0806 307.4342 -12278.8313 -130.0954 456106.9667 1.6599 1.7331 SMD 919400 -10.5123 -11.5809 1.64042 0 0 -379.107 PRESSURE: 919400 -11302.3 -369.189 -138.648 -369.189 -12393.2 -158.093 -142.299 -164.379 -13175.8 GPRESSURE: 919400 754.477 -316.006 -28.9431 -322.25 234.857 -71.6393 -24.7518 -83.3875 -1337.81 PRESSAVG: 919400 790.566 -44.6879 -15.8926 -44.6879 283.325 38.4613 -18.4088 28.6794 -1080.34 GPRESSAVG: 919400 778.818 -39.8035 -32.0864 -40.9683 286.544 17.7463 -22.3069 36.3666 -1080.86 ENERGY: 919400 6405.6957 12192.0339 5011.3288 256.7832 -113360.8731 1095.9109 1.4528 0.0000 35101.5942 -53296.0736 307.5383 -88397.6679 -53112.4433 307.8041 -12290.4453 -116.1594 456233.7071 -2.1503 -5.1664 SMD 919500 -10.1742 -11.5642 1.28103 0 0 -354.206 PRESSURE: 919500 -11388.5 -183.3 36.9127 -183.3 -11995.8 -168.647 50.7019 -182.565 -13386.2 GPRESSURE: 919500 761.507 -202.929 175.82 -219.135 257.11 -129.234 39.6736 -90.7326 -1275.78 PRESSAVG: 919500 818.584 -40.3976 -26.8072 -40.3976 306.849 41.6929 -25.5664 34.1494 -1229.29 GPRESSAVG: 919500 825.566 -28.8267 -24.5155 -38.656 303.084 42.026 -24.0352 35.6552 -1224.36 ENERGY: 919500 6351.1154 12212.0626 5056.8151 241.6577 -113357.0600 976.6335 0.5075 0.0000 35322.6566 -53195.6116 309.4751 -88518.2682 -53003.2480 308.6745 -12256.8029 -85.7223 456064.8271 -34.6179 -31.9045 SMD 919600 -10.6645 -11.491 1.6623 0 0 -380.766 PRESSURE: 919600 -11376.8 -151.269 -39.8492 -151.269 -12072 -169.303 -34.9629 -169.686 -13345.4 GPRESSURE: 919600 718.187 44.6353 -15.2599 105.747 202.507 -177.766 -49.3692 -154.616 -1308.63 PRESSAVG: 919600 802.993 1.86549 -63.7757 1.86549 391.507 -46.4288 -58.3229 -50.6016 -1149.5 GPRESSAVG: 919600 808.613 -10.7115 -57.492 13.5172 385.876 -29.6784 -59.1394 -48.4912 -1149.24 ENERGY: 919600 6280.5274 12314.6877 5115.7486 247.9221 -113353.9918 1053.7842 0.6070 0.0000 35163.9298 -53176.7849 308.0845 -88340.7146 -52990.6052 308.6375 -12264.7524 -129.3124 456350.9515 15.0012 15.0820 SMD 919700 -10.3825 -11.4462 1.15486 0 0 -345.579 PRESSURE: 919700 -11186.3 129.638 111.958 129.638 -11827.5 195.925 107.05 203.418 -13296.2 GPRESSURE: 919700 928.219 278.937 77.8684 184.018 601.347 113.921 198.332 58.2216 -1086.13 PRESSAVG: 919700 644.487 97.7131 -25.8224 97.7131 292.007 78.3105 -23.7074 76.8646 -1070.56 GPRESSAVG: 919700 644.687 104.16 -26.1505 80.9536 300.997 71.868 -14.1476 75.14 -1070.69 ENERGY: 919700 6450.0647 12314.1254 5081.3845 257.1294 -113524.8512 1291.8865 0.6583 0.0000 34967.8456 -53161.7569 306.3665 -88129.6024 -52975.6713 307.7253 -12103.3573 147.8117 456164.2809 -44.6901 -41.6672 SMD 919800 -10.5935 -11.3315 1.52032 0 0 -371.04 PRESSURE: 919800 -11544.9 -318.874 -19.01 -318.874 -11778.7 124.217 -28.7247 134.277 -13593.9 GPRESSURE: 919800 757.27 -65.8419 -236.832 -44.6562 618.154 84.5846 -97.8716 -48.6195 -1347.11 PRESSAVG: 919800 749.111 -56.1437 -47.5224 -56.1437 524.965 49.247 -54.5629 60.0855 -1200.75 GPRESSAVG: 919800 744.701 -46.9935 -52.9084 -51.3584 523.699 50.7694 -58.3482 51.8878 -1201.01 ENERGY: 919800 6435.5854 12170.4725 5015.1816 242.7768 -113459.5462 1091.7302 1.3096 0.0000 35290.4105 -53212.0796 309.1926 -88502.4901 -53024.8959 307.9749 -12305.8180 9.4371 456214.1913 24.4411 22.4637 SMD 919900 -10.3486 -11.5552 1.30107 0 0 -355.876 PRESSURE: 919900 -11558.8 -113.397 322.201 -113.397 -12046 242.478 307.598 243.426 -13560.1 GPRESSURE: 919900 509.761 -121.455 109.999 37.5006 374.976 162.755 116.88 240.846 -1504.54 PRESSAVG: 919900 690.345 -35.2142 32.6981 -35.2142 529.877 45.5679 17.1344 53.6103 -1255.95 GPRESSAVG: 919900 685.063 -45.1887 36.7123 -34.9062 522.315 52.2418 19.9303 55.5225 -1254.87 ENERGY: 919900 6476.1047 12310.8407 5037.9853 246.3325 -113489.4639 1232.9162 1.7401 0.0000 35068.2915 -53115.2529 307.2466 -88183.5444 -52930.9392 308.4283 -12388.2958 -206.6021 456506.1007 -11.9106 -15.8298 SMDTITLE: TS CURRENT_POSITION FORCE SMD 920000 -10.5487 -11.3086 1.57096 0 0 -374.697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 920000 -11099.7 160.611 51.3469 160.611 -12218.7 186.491 40.9822 181.896 -13330.3 GPRESSURE: 920000 1122.54 200.54 -121.352 371.601 325.505 17.2613 57.4331 115.977 -1154.29 PRESSAVG: 920000 747.191 -100.963 -23.5735 -100.963 373.544 49.3214 -35.1213 49.4447 -1122.32 GPRESSAVG: 920000 753.533 -112.908 -21.0919 -100.038 380.887 36.4329 -35.6053 54.3897 -1126.04 TIMING: 920000 CPU: 21377.2, 0.0232934/step Wall: 21377.2, 0.0232934/step, 32.8696 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920000 6400.6933 12237.6184 5054.7414 218.8612 -113638.5583 1388.6159 1.1486 0.0000 35231.4660 -53105.4135 308.6762 -88336.8795 -52918.4458 309.1454 -12216.2478 97.9189 456376.9208 -0.5283 2.7942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 920000 WRITING COORDINATES TO DCD FILE AT STEP 920000 WRITING COORDINATES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART VELOCITIES SMD 920100 -10.5795 -11.653 1.53547 0 0 -372.301 PRESSURE: 920100 -11290.4 -158.766 -184.757 -158.766 -11864.9 -41.5338 -191.977 -42.1294 -13251.4 GPRESSURE: 920100 755.839 -74.5891 133.29 -21.0611 343.982 -38.2684 59.9045 -138.915 -1258.51 PRESSAVG: 920100 781.329 -47.9285 -98.7974 -47.9285 448.158 145.067 -107.566 144.165 -1245.22 GPRESSAVG: 920100 764.012 -31.1273 -102.242 -53.1091 443.333 152.58 -117.579 141.843 -1245.63 ENERGY: 920100 6301.6271 12213.2409 5110.8186 250.3829 -113318.3657 1226.8077 1.5688 0.0000 35025.2480 -53188.6718 306.8694 -88213.9198 -53000.7764 308.3961 -12135.5380 -52.8969 456052.9398 -5.2449 -12.7614 SMD 920200 -10.39 -11.3475 1.54735 0 0 -373.196 PRESSURE: 920200 -11827.2 -177.279 142.064 -177.279 -11672.1 -48.1216 137.089 -39.1797 -12998.4 GPRESSURE: 920200 684.341 -33.0194 78.0017 -58.3167 664.528 76.1207 4.18971 -47.6476 -836.848 PRESSAVG: 920200 729.585 -43.7287 -65.0396 -43.7287 490.813 -4.60102 -71.3135 -6.80726 -1161.78 GPRESSAVG: 920200 736.737 -52.9685 -66.3713 -35.545 486.117 -10.9182 -63.6613 -4.03945 -1151.71 ENERGY: 920200 6482.1064 12224.1759 5076.2846 247.4064 -113545.2056 1310.6092 1.5774 0.0000 35026.9949 -53176.0509 306.8847 -88203.0458 -52995.2695 307.9084 -12165.9059 170.6736 454767.6531 19.5400 23.7138 LDB: ============= START OF LOAD BALANCING ============== 21426.3 LDB: ============== END OF LOAD BALANCING =============== 21426.3 SMD 920300 -10.7452 -11.259 1.4402 0 0 -365.821 PRESSURE: 920300 -11577.1 -502.666 -52.829 -502.666 -12222.9 -150.799 -62.9074 -144.263 -13523.5 GPRESSURE: 920300 639.408 -283.46 75.7342 -273.984 141.047 52.7141 -92.6498 -44.9785 -1284.95 PRESSAVG: 920300 824.015 -64.9643 23.2482 -64.9643 434.713 27.9026 17.1584 35.0022 -1206.6 GPRESSAVG: 920300 826.655 -65.7965 26.3156 -77.2378 442.923 21.5675 12.4044 35.8421 -1204.33 ENERGY: 920300 6354.0178 12246.8997 5039.3616 262.3096 -113508.3475 1139.9336 1.8103 0.0000 35294.0949 -53169.9199 309.2249 -88464.0147 -52973.0942 308.7280 -12441.1589 -168.1666 455346.6962 17.3775 21.7482 LDB: ============= START OF LOAD BALANCING ============== 21428.7 LDB: TIME 21428.7 LOAD: AVG 1.55596 MAX 1.6255 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26781 LDB: TIME 21428.7 LOAD: AVG 1.55596 MAX 1.6255 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26781 LDB: ============== END OF LOAD BALANCING =============== 21428.7 SMD 920400 -10.4869 -11.0342 1.76595 0 0 -388.523 PRESSURE: 920400 -11081.3 -301.328 191.715 -301.328 -11845.8 151.022 168.672 159.582 -13206.7 GPRESSURE: 920400 1094.77 -191.028 262.823 -210.13 380.259 126.588 247.042 77.8777 -1070.49 PRESSAVG: 920400 764.953 -74.3104 -41.9909 -74.3104 415.315 42.7679 -58.0233 53.2682 -1185.87 GPRESSAVG: 920400 771.428 -69.4766 -45.8602 -62.7192 411.764 51.6775 -50.3134 50.2367 -1195.97 ENERGY: 920400 6364.4046 12270.4650 5037.6182 269.5892 -113593.5243 1267.2501 2.4210 0.0000 35101.1228 -53280.6533 307.5342 -88381.7761 -53094.9020 308.6237 -12044.5664 134.8489 456083.0949 -1.8675 -4.2599 SMD 920500 -10.3312 -11.041 1.52599 0 0 -371.92 PRESSURE: 920500 -10883.5 -43.8967 -9.1616 -43.8967 -11391.5 -224.765 -20.8234 -221.681 -13377.5 GPRESSURE: 920500 1241.07 -40.162 74.429 -81.4338 751.615 -230.953 174.153 -205.588 -1054.04 PRESSAVG: 920500 854.695 -71.4459 9.22485 -71.4459 383.492 -34.4516 -5.89737 -33.0694 -1260.32 GPRESSAVG: 920500 844.688 -73.4911 -0.713578 -77.5143 394.391 -30.8523 -9.63321 -38.9849 -1259.65 ENERGY: 920500 6439.6383 12136.0298 5094.2428 248.9434 -113548.6115 1352.8223 2.5977 0.0000 35031.3091 -53243.0283 306.9225 -88274.3374 -53063.1306 308.0325 -11884.2020 312.8825 455070.6222 -7.3780 -6.8568 SMD 920600 -10.5093 -11.3238 1.4492 0 0 -366.654 PRESSURE: 920600 -10832.4 172.375 -266.509 172.375 -11602 -296.216 -275.269 -288.574 -12969.1 GPRESSURE: 920600 1107.73 -65.0873 -74.3542 79.4472 699.4 -161.232 45.1262 -276.66 -911.065 PRESSAVG: 920600 788.274 -1.27687 -86.4927 -1.27687 383.181 33.7902 -95.0464 39.6291 -1199.72 GPRESSAVG: 920600 793.95 -1.2316 -73.6769 -9.16027 381.736 23.9287 -104.805 32.068 -1201.67 ENERGY: 920600 6402.6593 12260.8405 5085.0372 240.7338 -113814.6156 1490.4843 2.9803 0.0000 35141.4347 -53190.4456 307.8874 -88331.8803 -53013.8266 307.9490 -11801.1427 298.6900 455107.8471 -9.4226 -8.6624 SMD 920700 -10.2177 -11.3892 1.70297 0 0 -384.356 PRESSURE: 920700 -11623.4 158.955 -7.65727 158.955 -11839.5 78.4712 -17.9486 82.2382 -13484.6 GPRESSURE: 920700 636.219 -169.134 174.67 -180.661 448.115 117.506 84.6875 28.0643 -1395.33 PRESSAVG: 920700 733.257 -75.8809 -57.0367 -75.8809 454.803 24.6185 -66.4493 33.2523 -1177.69 GPRESSAVG: 920700 736.049 -73.9112 -64.9286 -67.4115 445.291 32.4255 -59.1818 38.4271 -1178.46 ENERGY: 920700 6389.7380 12195.4976 5041.8186 262.6198 -113583.5232 1163.6882 2.0036 0.0000 35293.8900 -53234.2675 309.2231 -88528.1575 -53046.7251 308.6143 -12315.8235 -103.6653 456472.0372 3.4581 0.9612 SMD 920800 -10.6422 -11.7606 1.66133 0 0 -381.532 PRESSURE: 920800 -11574.9 213.475 -12.6204 213.475 -12451.5 274.738 -23.907 275.114 -13257.8 GPRESSURE: 920800 655.197 7.47084 -81.871 10.8405 151.647 216.698 -114.407 175.997 -1070.73 PRESSAVG: 920800 719.969 -10.1493 -127.621 -10.1493 490.732 63.6525 -137.6 66.2184 -1206.18 GPRESSAVG: 920800 725.143 -17.9049 -124.823 -12.2985 478.893 64.3627 -147.827 81.5464 -1196.46 ENERGY: 920800 6391.0999 12320.0940 5044.8618 248.2569 -113726.0083 1277.7045 1.0543 0.0000 35172.1104 -53270.8266 308.1562 -88442.9370 -53078.4257 309.4450 -12428.0435 -87.9614 456601.6657 1.5071 2.5253 SMD 920900 -10.5155 -11.5335 1.39745 0 0 -363.267 PRESSURE: 920900 -11755 -26.5814 -87.8525 -26.5814 -12328.6 -120.289 -105.384 -115.311 -13132.2 GPRESSURE: 920900 405.397 -13.2775 -205.015 13.1849 12.4738 -248.87 -96.1945 -88.194 -1112.04 PRESSAVG: 920900 680.146 21.3114 -31.4854 21.3114 498.744 8.98302 -44.6614 10.6203 -1190.8 GPRESSAVG: 920900 677.67 31.1031 -30.1537 16.6374 503.8 18.2592 -26.4191 5.97821 -1206.82 ENERGY: 920900 6299.1714 12228.4402 5052.2414 261.0443 -113643.4448 1284.0794 1.6001 0.0000 35238.8464 -53278.0216 308.7409 -88516.8680 -53088.6410 308.2981 -12405.2691 -231.3911 456964.8951 -3.9683 -8.4495 SMD 921000 -10.4932 -11.4868 1.37149 0 0 -361.533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 921000 -11004.3 -40.3352 -66.9829 -40.3352 -11606.2 55.6777 -72.6363 71.0791 -12836.9 GPRESSURE: 921000 1148.66 -58.5048 -83.5549 -214.04 501.358 99.4428 -66.5832 17.4975 -837.838 PRESSAVG: 921000 768.875 -5.6226 -45.076 -5.6226 407.303 34.9332 -59.1398 42.8017 -1141.48 GPRESSAVG: 921000 763.752 -8.77956 -49.2658 1.73477 412.954 21.0807 -66.9787 43.0296 -1137.52 TIMING: 921000 CPU: 21400.6, 0.0233602/step Wall: 21400.6, 0.0233602/step, 32.9574 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 921000 6377.4035 12321.9164 5071.7654 261.1764 -113682.6097 1220.6178 2.0036 0.0000 35059.4114 -53368.3151 307.1688 -88427.7265 -53190.0587 308.3609 -11815.7958 270.7267 456714.9236 11.5650 13.0609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 921000 WRITING COORDINATES TO DCD FILE AT STEP 921000 WRITING COORDINATES TO RESTART FILE AT STEP 921000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 921000 FINISHED WRITING RESTART VELOCITIES SMD 921100 -10.749 -11.793 1.39445 0 0 -363.198 PRESSURE: 921100 -11248 16.1393 181.272 16.1393 -11595.4 62.7104 181.689 76.6551 -13886.6 GPRESSURE: 921100 973.42 -118.224 -4.32078 -58.8911 431.571 202.63 95.2033 13.3801 -1472.09 PRESSAVG: 921100 558.672 -25.0191 2.55993 -25.0191 464.785 82.4407 1.09273 95.5327 -1119.64 GPRESSAVG: 921100 563.478 -29.3299 26.2588 -23.1408 461.878 90.3795 -7.53573 79.0184 -1115.93 ENERGY: 921100 6401.9766 12217.8408 5081.3115 233.3089 -113327.3084 961.7032 2.4215 0.0000 35048.1285 -53380.6175 307.0699 -88428.7460 -53202.6467 308.0297 -12243.3579 -22.3675 456832.8971 -32.0617 -30.1916 SMD 921200 -10.2898 -11.1964 1.12642 0 0 -344.645 PRESSURE: 921200 -11911.1 -130.592 383.614 -130.592 -11382.6 -209.795 381.329 -204.698 -13326.7 GPRESSURE: 921200 298.848 -218.086 237.754 -243.008 857.436 -58.2875 246.767 -30.0243 -1118.96 PRESSAVG: 921200 757.075 1.14777 178.651 1.14777 588.767 86.3746 174.244 92.6237 -1335.05 GPRESSAVG: 921200 763.667 11.6903 165.719 -2.03523 591.821 89.3484 183.66 104.72 -1334.34 ENERGY: 921200 6387.3452 12365.0978 5105.3043 236.2943 -113951.6658 1231.0058 2.1944 0.0000 35193.9129 -53430.5110 308.3472 -88624.4239 -53247.9792 307.6437 -12206.8006 12.4405 455087.8938 3.5969 7.0475 SMD 921300 -10.6837 -11.5588 1.28593 0 0 -355.797 PRESSURE: 921300 -11287.7 -176.549 78.5754 -176.549 -11249 410.002 76.6353 412.815 -13435.2 GPRESSURE: 921300 549.55 -236.121 -59.4936 -127.584 687.506 287.747 1.30604 248.917 -1236.13 PRESSAVG: 921300 651.936 -88.565 172.364 -88.565 627.63 -22.9906 174.028 -22.5416 -1276.18 GPRESSAVG: 921300 639.522 -94.9005 172.902 -97.1784 627.756 -25.1441 178.55 -27.1481 -1277.4 ENERGY: 921300 6430.7071 12192.4116 5085.1026 248.6434 -113637.2463 1130.0575 1.1686 0.0000 35141.8817 -53407.2739 307.8913 -88549.1556 -53224.9239 309.0516 -11990.6394 0.3073 455290.8619 1.1291 -3.3732 SMD 921400 -10.8988 -11.605 1.20457 0 0 -350.214 PRESSURE: 921400 -11212.7 -168.307 -141.679 -168.307 -11511.3 191.31 -152.286 200.058 -13566.6 GPRESSURE: 921400 698.71 -7.50171 -4.77301 -211.769 529.02 119.518 -39.3502 45.141 -1290.04 PRESSAVG: 921400 591.242 -27.8353 92.4571 -27.8353 597.506 31.3317 88.7301 33.6253 -1216.96 GPRESSAVG: 921400 598.471 -23.7598 91.1191 -16.0345 589.346 20.7156 89.1726 37.161 -1211.6 ENERGY: 921400 6310.7584 12324.1930 5078.6273 236.5673 -113646.4051 1240.5282 2.3277 0.0000 35144.9604 -53308.4429 307.9183 -88453.4033 -53120.9103 308.2798 -12096.8560 -20.7702 455871.4594 -9.4027 -7.9259 SMD 921500 -10.63 -11.6472 1.76145 0 0 -388.975 PRESSURE: 921500 -11700.7 -89.745 -192.824 -89.745 -11576.2 115.328 -192.287 117.907 -13413.4 GPRESSURE: 921500 394.119 36.0809 -5.57294 44.017 670.725 149.714 171.782 222.067 -1088.29 PRESSAVG: 921500 626.861 -89.6434 18.3719 -89.6434 577.551 -46.6791 11.1338 -41.635 -1143.84 GPRESSAVG: 921500 627.852 -84.7664 19.5566 -95.592 588.873 -34.2341 12.6168 -48.8572 -1142.39 ENERGY: 921500 6317.6275 12193.7101 5066.3004 254.6574 -113439.4416 1156.5429 2.2813 0.0000 35112.6494 -53335.6727 307.6352 -88448.3221 -53146.2348 307.8231 -12230.1082 -7.8163 456966.0043 20.1895 24.7776 SMD 921600 -11.0154 -11.7409 1.6506 0 0 -381.342 PRESSURE: 921600 -11979.5 -35.4599 -170.865 -35.4599 -11504 53.782 -166.708 56.9713 -13553.6 GPRESSURE: 921600 534.992 210.616 10.0712 214.831 477.901 62.876 40.4829 154.783 -1323.36 PRESSAVG: 921600 639.343 -31.5608 -28.4484 -31.5608 558.987 -96.3777 -31.1532 -93.7881 -1212.57 GPRESSAVG: 921600 640.466 -37.8892 -31.8447 -34.376 558.139 -107.422 -41.5115 -82.3487 -1221.1 ENERGY: 921600 6341.3981 12327.4288 5072.1526 228.7700 -113620.0787 1346.0642 3.1257 0.0000 35043.8738 -53257.2654 307.0326 -88301.1392 -53074.3873 307.9879 -12345.6885 -103.4872 456138.6659 -4.7481 -7.4997 SMD 921700 -10.4877 -11.3614 1.48786 0 0 -370.105 PRESSURE: 921700 -12038.6 -301.485 -610.32 -301.485 -11890.2 10.7796 -604.994 7.86446 -13975.8 GPRESSURE: 921700 315.02 -37.6146 -360.959 -181.705 305.407 -169.187 -319.815 -5.3442 -1748.45 PRESSAVG: 921700 632.043 -91.0526 -47.7534 -91.0526 589.625 17.5854 -38.3402 16.39 -1321.5 GPRESSAVG: 921700 632.721 -88.7934 -51.8098 -82.7813 580.615 37.1437 -40.9466 11.9912 -1320.37 ENERGY: 921700 6347.6319 12258.9110 5095.8782 252.0351 -113406.3222 1093.7155 2.8152 0.0000 35165.0481 -53190.2873 308.0943 -88355.3354 -53007.1734 308.0845 -12634.8829 -376.0090 456480.0198 -33.2768 -35.6782 SMD 921800 -10.6885 -11.4014 1.52563 0 0 -372.799 PRESSURE: 921800 -11065.5 -24.0356 -32.1767 -24.0356 -11653.8 129.558 -26.1848 134.725 -13281.6 GPRESSURE: 921800 1012.29 95.6256 98.5007 3.33053 733.852 216.369 173.838 263.952 -842.38 PRESSAVG: 921800 613.688 -60.0253 -29.029 -60.0253 646.514 -73.3737 -27.6857 -70.847 -1249.44 GPRESSAVG: 921800 610.545 -65.4446 -22.4095 -60.93 650.354 -88.0747 -18.2959 -67.4271 -1253.72 ENERGY: 921800 6395.5793 12312.7113 5121.8256 256.0475 -113579.3248 1325.8970 2.3507 0.0000 34982.4419 -53182.4715 306.4944 -88164.9134 -53002.1615 308.3849 -12000.3222 301.2544 454596.7261 3.5865 2.3914 SMD 921900 -10.6242 -11.5392 1.60923 0 0 -378.677 PRESSURE: 921900 -11706.8 -48.4582 -2.06191 -48.4582 -11391.6 -336.827 16.2918 -345.727 -13136.3 GPRESSURE: 921900 741.646 -67.3649 -14.1161 -53.4068 935.62 -366.602 199.351 -197.299 -1038.33 PRESSAVG: 921900 735.757 -8.90537 39.0601 -8.90537 633.356 -117.888 54.1261 -120.256 -1362.4 GPRESSAVG: 921900 727.288 -15.1914 39.5574 -7.06593 629.291 -124.164 57.349 -120.122 -1356.74 ENERGY: 921900 6460.5585 12120.2979 5120.7534 238.6939 -113397.4882 1200.2299 4.1275 0.0000 35046.4164 -53206.4108 307.0549 -88252.8271 -53026.9052 308.5811 -12078.2238 212.9780 454750.1424 2.2386 -0.0546 SMD 922000 -10.7437 -11.5645 1.56193 0 0 -375.46 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 922000 -11503.6 349.905 128.036 349.905 -11718.6 -135.506 145.946 -149.895 -13791.5 GPRESSURE: 922000 758.495 -44.9369 -43.656 68.7653 436.533 -44.4864 79.187 73.2491 -1744.76 PRESSAVG: 922000 678.691 31.1857 96.8621 31.1857 647.695 -14.8532 116.874 -28.3857 -1303.11 GPRESSAVG: 922000 681.232 32.9462 90.8901 25.6313 646.412 -3.24934 101.854 -32.4624 -1306.67 TIMING: 922000 CPU: 21423.8, 0.0231642/step Wall: 21423.8, 0.0231642/step, 32.6744 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 922000 6336.1474 12237.7979 5145.8168 241.0174 -113233.3446 946.0331 4.3588 0.0000 35092.7123 -53229.4608 307.4605 -88322.1731 -53043.0361 308.7111 -12337.8681 -183.2433 454473.2938 7.7572 6.9900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 922000 WRITING COORDINATES TO DCD FILE AT STEP 922000 WRITING COORDINATES TO RESTART FILE AT STEP 922000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 922000 FINISHED WRITING RESTART VELOCITIES SMD 922100 -10.5215 -11.5181 1.98671 0 0 -405.042 PRESSURE: 922100 -11381.7 114.711 -52.8069 114.711 -11194.6 -81.5558 -43.1699 -101.862 -13312.9 GPRESSURE: 922100 791.611 41.695 -114.559 67.5659 806.754 -42.378 94.5008 -31.208 -1059.12 PRESSAVG: 922100 520.453 66.77 15.5475 66.77 532.149 10.2418 31.0987 -7.61487 -1101.4 GPRESSAVG: 922100 528.382 72.174 20.159 74.9217 538.922 2.50309 32.5266 -2.80665 -1093.06 ENERGY: 922100 6397.8569 12177.5488 5124.9671 247.9070 -113363.7475 1167.0283 2.6794 0.0000 35153.9362 -53091.8238 307.9969 -88245.7600 -52909.9934 308.4414 -11963.0570 179.7484 454143.8382 -16.2661 -8.5862 SMD 922200 -10.8264 -11.6125 1.60048 0 0 -378.277 PRESSURE: 922200 -11858.2 339.313 186.477 339.313 -12318.7 196.133 191.715 183.214 -13445.6 GPRESSURE: 922200 242.625 312.635 -44.1273 191.733 -230.245 161.39 96.9898 232.295 -1383.16 PRESSAVG: 922200 620.683 82.8896 34.4326 82.8896 568.734 10.0325 41.4156 -11.4652 -1153.05 GPRESSAVG: 922200 619.866 81.4596 35.0373 70.6133 566.419 10.4542 45.4871 -25.7893 -1154.42 ENERGY: 922200 6406.5268 12173.6210 5130.5680 251.6747 -113187.9080 990.4613 2.9852 0.0000 35161.9184 -53070.1526 308.0669 -88232.0710 -52881.2050 309.2576 -12540.8457 -456.9258 455555.3847 12.1217 10.6232 SMD 922300 -10.2131 -11.1263 1.50982 0 0 -372.048 PRESSURE: 922300 -11658.8 265.265 433.793 265.265 -11626.6 -24.8226 443.103 -37.7656 -13023.6 GPRESSURE: 922300 942.746 289.959 290.983 181.398 735.58 -4.51628 311.267 67.5051 -927.305 PRESSAVG: 922300 575.754 84.7181 68.0953 84.7181 537.637 44.2646 76.6976 29.9233 -1108.37 GPRESSAVG: 922300 576.088 81.0239 64.5642 82.3822 531.638 44.4574 78.1323 40.443 -1111.24 ENERGY: 922300 6348.3830 12311.7769 5120.7724 237.2609 -113531.6318 1394.5181 1.4867 0.0000 35129.4516 -52987.9822 307.7824 -88117.4338 -52804.2100 309.3697 -12103.0098 250.3401 455009.9760 1.6741 -1.1724 SMD 922400 -10.7847 -11.5112 1.16956 0 0 -348.476 PRESSURE: 922400 -11124.7 -133.378 103.227 -133.378 -11428.7 -138.046 113.007 -146.899 -13010.5 GPRESSURE: 922400 834.663 45.8044 48.2296 -11.9343 588.487 -156.822 77.8415 -197.806 -1030.85 PRESSAVG: 922400 717.345 60.7311 56.2632 60.7311 617.523 -17.1758 65.5408 -27.2005 -1298.42 GPRESSAVG: 922400 719.407 70.1828 54.4706 60.3481 615.061 -27.6068 65.7018 -29.8971 -1298.62 ENERGY: 922400 6377.9166 12336.8127 5106.3979 241.4379 -113224.7973 1088.1412 0.8432 0.0000 35200.6864 -52872.5614 308.4065 -88073.2478 -52689.9904 309.2636 -11854.6288 130.7661 455841.4780 12.1507 11.9484 SMD 922500 -10.668 -11.4124 1.36583 0 0 -362.182 PRESSURE: 922500 -11151.4 51.1713 99.2231 51.1713 -11191.9 445.286 103.63 446.819 -12741.5 GPRESSURE: 922500 898.098 133.721 -122.978 189.816 661.397 395.321 84.132 279.975 -812.292 PRESSAVG: 922500 610.655 68.1637 -24.2498 68.1637 398.034 31.2274 -13.8585 28.4222 -1077.43 GPRESSAVG: 922500 612.517 64.9731 -23.334 75.5905 396.79 37.4592 -14.2777 32.0119 -1078.43 ENERGY: 922500 6390.4262 12089.6117 5082.1630 250.1319 -113045.3295 1122.4579 1.2577 0.0000 35228.6791 -52880.6020 308.6518 -88109.2811 -52702.4427 309.4053 -11694.9082 249.0680 456195.7905 -22.9131 -23.0402 SMD 922600 -11.1256 -11.5208 1.51891 0 0 -372.888 PRESSURE: 922600 -12368.7 72.8401 2.32099 72.8401 -11464.1 -195.505 6.12581 -194.556 -13598.9 GPRESSURE: 922600 87.6707 -5.89301 -107.886 -113.135 287.211 -155.997 -93.3913 -80.5722 -1459.32 PRESSAVG: 922600 684.407 34.5865 55.0329 34.5865 585.495 95.9287 61.5478 97.2669 -1106.41 GPRESSAVG: 922600 683.459 32.1142 51.7787 35.2236 589.767 107.11 57.1137 94.2534 -1099.06 ENERGY: 922600 6420.8160 12390.9086 5067.4743 243.0515 -113367.6600 1108.6374 0.6301 0.0000 35251.6392 -52884.5028 308.8529 -88136.1421 -52699.2030 309.0776 -12477.2187 -361.4807 457284.5734 54.4981 58.0544 SMD 922700 -10.765 -11.4651 1.6722 0 0 -383.608 PRESSURE: 922700 -11446.9 -120.71 -263.904 -120.71 -11064.6 35.0722 -269.194 35.9516 -12797.7 GPRESSURE: 922700 899.688 -115.101 76.2336 -200.654 940.415 50.2791 -84.2911 62.2097 -805.347 PRESSAVG: 922700 610.675 -18.315 110.01 -18.315 479.408 46.0505 111.13 46.2665 -1171.51 GPRESSAVG: 922700 607.011 -25.6555 120.335 -15.5526 486.756 40.8249 110.936 43.6613 -1173.33 ENERGY: 922700 6420.9969 12256.3573 5029.8505 254.5475 -113541.6217 1324.2065 0.5011 0.0000 35290.6042 -52964.5577 309.1943 -88255.1619 -52776.2390 309.8831 -11769.7109 344.9187 456264.4665 -27.1439 -26.5220 SMD 922800 -10.5781 -11.3718 1.91654 0 0 -400.654 PRESSURE: 922800 -11564.9 -118.152 -275.198 -118.152 -11709.9 101.267 -280.005 105.392 -13157.6 GPRESSURE: 922800 419.604 -178.973 -14.9727 -99.5424 424.343 125.872 47.0825 193.97 -1399.91 PRESSAVG: 922800 504.375 -59.0546 37.8014 -59.0546 592.652 50.7872 32.5471 54.2859 -1125.98 GPRESSAVG: 922800 498.323 -42.8246 35.0363 -57.8832 591.645 52.6041 37.4853 52.0743 -1130.35 ENERGY: 922800 6397.2522 12306.9320 5096.7088 234.7263 -113221.5077 969.6131 0.4929 0.0000 35172.3474 -53043.4351 308.1582 -88215.7825 -52861.8509 309.1426 -12144.1349 -185.3223 456943.9235 -9.6501 -13.4620 SMD 922900 -10.5646 -11.4305 2.17891 0 0 -418.952 PRESSURE: 922900 -11579.4 -68.0192 58.0237 -68.0192 -11940.2 180.146 50.8082 179.057 -13807.4 GPRESSURE: 922900 734.678 -240.217 243.983 -186.788 405.348 85.2101 285.201 273.048 -1441.9 PRESSAVG: 922900 641.39 38.9986 98.7073 38.9986 472.433 -50.5005 94.8266 -55.352 -1145.34 GPRESSAVG: 922900 645.023 33.4617 102.556 45.116 477.173 -56.6524 87.2485 -41.1131 -1151.95 ENERGY: 922900 6363.5745 12111.8415 5078.4904 258.7348 -113106.5794 1122.8719 0.7916 0.0000 35133.9153 -53036.3595 307.8215 -88170.2748 -52848.5818 309.2093 -12442.3571 -100.6256 457418.4728 -10.5045 -9.9184 SMD 923000 -10.5189 -11.3626 2.12005 0 0 -414.932 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 923000 -11583.9 260.938 -155.223 260.938 -11487.6 -50.9481 -168.22 -42.8663 -12983.2 GPRESSURE: 923000 734.94 102.619 -112.099 150.979 786.941 -175.789 -111.874 79.4124 -814.851 PRESSAVG: 923000 622.642 27.8 39.7143 27.8 506.15 49.9397 29.707 52.4094 -1176.65 GPRESSAVG: 923000 621.491 32.8337 35.8837 15.0114 499.931 44.0499 33.5761 36.9752 -1167.69 TIMING: 923000 CPU: 21447, 0.0232388/step Wall: 21447, 0.0232388/step, 32.7731 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 923000 6282.4287 12285.4572 5106.8325 240.7022 -113365.8284 1279.3842 0.6834 0.0000 35093.4472 -53076.8931 307.4670 -88170.3402 -52878.8662 307.6791 -12018.2224 235.6766 456601.3455 -15.9511 -15.4235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 923000 WRITING COORDINATES TO DCD FILE AT STEP 923000 WRITING COORDINATES TO RESTART FILE AT STEP 923000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 923000 FINISHED WRITING RESTART VELOCITIES SMD 923100 -10.4505 -11.3201 1.72358 0 0 -387.455 PRESSURE: 923100 -11934.6 101.089 29.9573 101.089 -11962.9 -48.4043 10.4132 -45.3685 -13492.5 GPRESSURE: 923100 487.196 30.4342 225.524 42.4154 282.672 -111.594 -123.773 56.9333 -1226.17 PRESSAVG: 923100 725.342 197.059 40.57 197.059 497.434 65.3931 26.7506 71.7052 -1188.34 GPRESSAVG: 923100 725.253 190.044 41.7724 195.209 500.334 65.5697 27.7746 84.677 -1189.93 ENERGY: 923100 6364.2638 12245.0575 5077.6270 247.3161 -113387.7949 1208.6235 2.1346 0.0000 35284.0361 -52958.7361 309.1368 -88242.7722 -52771.0126 308.3645 -12463.2980 -152.1008 456497.7651 11.4796 11.8842 SMD 923200 -10.448 -11.1894 1.99843 0 0 -406.621 PRESSURE: 923200 -12430.3 -92.5493 38.786 -92.5493 -12082.8 -204.269 36.595 -200.074 -13697 GPRESSURE: 923200 67.034 -122.176 49.8993 -255.933 193.652 -248.963 85.4458 -124.786 -1557.39 PRESSAVG: 923200 646.245 23.5436 33.1001 23.5436 510.791 -26.1803 22.8218 -21.2249 -1110.91 GPRESSAVG: 923200 643.714 29.2314 21.966 29.136 513.041 -18.4505 26.5428 -28.5616 -1115.89 ENERGY: 923200 6428.4065 12348.7522 5046.0897 250.9635 -113284.3390 1001.8767 0.7919 0.0000 35212.8652 -52994.5932 308.5132 -88207.4584 -52811.6087 308.8796 -12736.7079 -432.2360 456843.6367 15.3747 13.6225 SMD 923300 -10.3379 -11.417 1.47141 0 0 -370.073 PRESSURE: 923300 -11173.9 -40.8129 136.814 -40.8129 -11670.2 286.028 139.133 279.558 -12980.6 GPRESSURE: 923300 911.875 -41.5562 267.224 -109.436 740.255 137.027 357.287 290.341 -1000.36 PRESSAVG: 923300 673.2 52.5252 65.7643 52.5252 649.979 -41.3277 63.3331 -38.7794 -1262.24 GPRESSAVG: 923300 667.951 44.3287 67.0339 53.7588 637.878 -45.5116 56.7798 -33.9946 -1259.43 ENERGY: 923300 6394.3564 12365.1223 4998.9982 258.2978 -113732.2035 1509.3086 1.1074 0.0000 35117.9286 -53087.0842 307.6814 -88205.0127 -52902.2495 308.9424 -11941.5794 217.2553 455201.5625 20.3115 15.4647 SMD 923400 -10.4982 -11.2057 1.89935 0 0 -399.876 PRESSURE: 923400 -11706.9 -98.2865 357.195 -98.2865 -11843 541.539 361.205 531.292 -13182.7 GPRESSURE: 923400 313.971 -24.5402 294.094 -2.8696 395.365 333.288 187.681 434.656 -1329.36 PRESSAVG: 923400 543.618 -27.0579 86.3744 -27.0579 507.288 60.6692 89.2077 52.6558 -1173.1 GPRESSAVG: 923400 548.987 -21.6675 85.5409 -26.6105 522.804 67.5374 91.4598 52.734 -1181.91 ENERGY: 923400 6439.7007 12266.3150 5096.3882 242.8814 -113303.2583 972.7371 0.9226 0.0000 35194.0185 -53090.2948 308.3481 -88284.3133 -52905.0975 308.5850 -12244.2018 -206.6752 455691.2284 -40.7300 -36.7067 SMD 923500 -10.4246 -11.5276 1.60877 0 0 -379.756 PRESSURE: 923500 -11522 -108.043 154.035 -108.043 -11738.3 368.165 151.526 371.684 -13162.9 GPRESSURE: 923500 485.259 -64.2039 -30.847 -46.6559 413.759 406.124 -184.651 405.142 -1233.23 PRESSAVG: 923500 570.24 -78.9995 196.541 -78.9995 515.109 54.3147 195.275 51.1834 -1094.63 GPRESSAVG: 923500 567.753 -81.35 202.767 -76.3023 505.026 49.6484 188.847 52.4053 -1086.92 ENERGY: 923500 6299.0676 12277.7453 5086.0911 249.6685 -113527.7677 1041.5508 1.2412 0.0000 35330.4243 -53241.9789 309.5432 -88572.4032 -53052.9379 309.0126 -12141.0651 -111.4035 455069.9447 -3.0950 -4.7136 SMD 923600 -10.5817 -11.6361 1.83253 0 0 -395.372 PRESSURE: 923600 -11359.7 275.341 256.739 275.341 -11837.9 129.412 244.251 139.182 -12625.9 GPRESSURE: 923600 574.77 213.859 134.719 79.2139 488.483 129.986 164.757 6.31777 -564.778 PRESSAVG: 923600 512.871 26.3961 17.0693 26.3961 568.278 -17.8477 11.1028 -12.6044 -1087.76 GPRESSAVG: 923600 518.568 22.4528 22.3058 26.6653 568.214 -22.0141 21.6858 -15.7965 -1085.23 ENERGY: 923600 6387.5099 12187.8446 5073.1682 245.3814 -113434.1555 1277.0907 1.8930 0.0000 35114.2993 -53146.9683 307.6497 -88261.2676 -52961.1331 308.4095 -11941.1467 166.1580 455895.5084 -2.2028 0.5170 SMD 923700 -10.5287 -11.6418 1.74455 0 0 -389.329 PRESSURE: 923700 -11292.4 59.1842 73.1924 59.1842 -11747.1 -142.3 67.1431 -136.606 -13336.6 GPRESSURE: 923700 1002.79 151.536 -42.5804 42.7133 620.378 -15.9215 -21.1602 72.564 -1157.78 PRESSAVG: 923700 595.869 75.6727 88.054 75.6727 416.926 -23.8499 78.4048 -18.603 -1105.92 GPRESSAVG: 923700 591.504 80.564 87.6634 74.5094 420.053 -20.7772 83.4739 -11.0581 -1102.2 ENERGY: 923700 6355.0962 12281.5340 5080.6199 258.0949 -113254.2572 1078.8494 1.7610 0.0000 35040.5707 -53157.7311 307.0037 -88198.3018 -52971.9296 308.1430 -12125.3615 155.1263 456688.5516 -31.0407 -30.2138 SMD 923800 -10.7904 -11.6057 1.75781 0 0 -390.32 PRESSURE: 923800 -11635.9 357.792 -103.64 357.792 -11647.7 309.709 -104.917 312.403 -13536.3 GPRESSURE: 923800 823.388 279.718 -309.843 239.469 739.072 204.441 -99.7858 343.529 -1111.73 PRESSAVG: 923800 567.016 54.7278 68.7264 54.7278 641.883 -24.9097 62.9735 -19.17 -1175.21 GPRESSAVG: 923800 577.516 45.6232 67.1975 54.3715 642.231 -24.1214 57.5766 -24.2738 -1181.71 ENERGY: 923800 6448.8135 12216.4074 5079.6645 272.1253 -113870.2227 1514.9234 1.3727 0.0000 35115.0685 -53221.8473 307.6564 -88336.9158 -53045.2158 308.4643 -12273.2945 150.2432 455419.7662 11.2300 12.6789 SMD 923900 -10.4669 -11.6105 1.95981 0 0 -404.424 PRESSURE: 923900 -12226.1 -134.274 177.638 -134.274 -11696.9 347.926 184.65 345.759 -13666.6 GPRESSURE: 923900 13.8103 7.24783 -38.6059 -74.837 469.113 340.391 203.301 380.416 -1437.77 PRESSAVG: 923900 446.175 -40.275 -30.5217 -40.275 667.239 -41.3129 -26.8481 -43.2851 -1111.94 GPRESSAVG: 923900 433.925 -27.8189 -33.7735 -32.8593 670.543 -32.084 -25.3596 -57.3039 -1113.8 ENERGY: 923900 6415.9956 12215.2646 5053.4575 240.6927 -113467.1916 1207.4477 3.2297 0.0000 35054.6404 -53276.4632 307.1270 -88331.1037 -53093.5949 307.8721 -12529.8822 -318.2810 457363.3291 0.4906 -3.1118 SMD 924000 -10.6097 -11.6795 1.78808 0 0 -392.562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 924000 -11527.1 -275.837 111.841 -275.837 -11474.1 87.0396 115.211 91.4807 -13508 GPRESSURE: 924000 635.053 12.4163 -2.27801 -151.414 356.971 -95.0983 108.167 14.748 -1558.9 PRESSAVG: 924000 553.221 -110.662 -54.2596 -110.662 676.129 -16.6101 -48.5252 -12.9309 -1112.27 GPRESSAVG: 924000 553.281 -112.434 -53.0289 -119.364 676.721 -24.7374 -53.3275 10.0998 -1111.21 TIMING: 924000 CPU: 21470.2, 0.0232339/step Wall: 21470.2, 0.0232339/step, 32.7598 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 924000 6339.1112 12202.7054 5025.2858 235.8548 -113465.2329 1358.3989 4.2966 0.0000 34993.9705 -53305.6096 306.5954 -88299.5801 -53121.2472 307.7132 -12169.7433 -188.9582 457254.7293 39.0274 39.5958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 924000 WRITING COORDINATES TO DCD FILE AT STEP 924000 WRITING COORDINATES TO RESTART FILE AT STEP 924000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 924000 FINISHED WRITING RESTART VELOCITIES SMD 924100 -10.604 -11.5888 1.84996 0 0 -396.931 PRESSURE: 924100 -11624.2 -20.5967 -250.519 -20.5967 -10943.4 68.8634 -255.035 74.38 -12736.9 GPRESSURE: 924100 704.318 -29.7853 -11.0498 -77.7637 756.801 233.211 -47.5439 31.011 -689.347 PRESSAVG: 924100 451.905 -40.0154 33.2815 -40.0154 563.205 -27.4017 32.3113 -20.7582 -1034.93 GPRESSAVG: 924100 464.424 -51.0106 31.1491 -35.7707 551.096 -13.974 35.0708 -32.7353 -1032.09 ENERGY: 924100 6356.9457 12234.3900 5060.1680 270.2751 -113745.6266 1433.0064 2.4969 0.0000 35202.3649 -53185.9797 308.4212 -88388.3446 -53000.0679 307.9984 -11768.1635 257.2577 455836.5724 -6.6062 -5.5251 SMD 924200 -10.2833 -11.4626 1.66404 0 0 -384.083 PRESSURE: 924200 -11686.2 13.3102 135.835 13.3102 -11505.8 -68.2396 137.251 -72.0744 -13530.5 GPRESSURE: 924200 519.789 97.887 183.007 102.142 490.072 -132.591 339.593 -37.1941 -1162.03 PRESSAVG: 924200 703.044 70.4944 60.6428 70.4944 563.667 27.3481 59.7064 30.9113 -1153.8 GPRESSAVG: 924200 697.491 74.1189 60.7027 69.3852 576.292 19.8646 62.7185 31.0989 -1156.06 ENERGY: 924200 6375.0668 12150.4808 5033.0748 250.6164 -113565.2320 1312.1681 1.1110 0.0000 35281.7792 -53160.9350 309.1170 -88442.7142 -52981.3474 309.2830 -12240.8242 -50.7223 455274.9188 37.6380 39.2422 LDB: ============= START OF LOAD BALANCING ============== 21519.3 LDB: ============== END OF LOAD BALANCING =============== 21519.3 SMD 924300 -10.422 -11.1948 1.34808 0 0 -362.2 PRESSURE: 924300 -11796.7 389.665 54.4551 389.665 -11658.9 69.3131 49.9223 71.7343 -13516.9 GPRESSURE: 924300 557.398 164.639 -279.67 71.7373 474.151 36.7941 -240.933 -1.16822 -1245.88 PRESSAVG: 924300 599.336 17.983 82.5886 17.983 635.55 85.8779 81.4775 88.4207 -1199.87 GPRESSAVG: 924300 598.501 22.2416 85.2059 7.30333 634.83 87.5097 75.6415 78.8181 -1193.69 ENERGY: 924300 6398.3894 12207.5847 5079.8099 244.0251 -113489.9551 1188.4607 1.5591 0.0000 35302.2924 -53067.8338 309.2967 -88370.1262 -52881.2507 308.7463 -12324.1453 -71.4427 455826.1136 11.6724 13.2149 LDB: ============= START OF LOAD BALANCING ============== 21521.6 LDB: TIME 21521.6 LOAD: AVG 1.54235 MAX 1.57796 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25771 LDB: TIME 21521.6 LOAD: AVG 1.54235 MAX 1.57796 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25771 LDB: ============== END OF LOAD BALANCING =============== 21521.6 SMD 924400 -10.4174 -11.3313 1.02233 0 0 -339.636 PRESSURE: 924400 -11487.4 90.5894 352.602 90.5894 -11721.1 -383.406 348.533 -373.849 -13606.4 GPRESSURE: 924400 778.223 151.167 179.246 -56.6468 570.037 -340.002 222.636 -138.493 -1423.34 PRESSAVG: 924400 570.546 -58.4705 71.7118 -58.4705 535.857 -69.816 66.9906 -63.1857 -1169.42 GPRESSAVG: 924400 568.739 -59.5569 70.3902 -46.5119 532.807 -82.1207 71.772 -44.8403 -1166.66 ENERGY: 924400 6381.1519 12250.2872 5081.0432 238.4309 -113294.7987 1176.0138 0.8823 0.0000 35024.5932 -53142.3962 306.8637 -88166.9894 -52961.4947 308.5405 -12271.6405 -25.0277 456355.3194 -21.0044 -21.7038 SMD 924500 -10.5475 -11.5089 1.17312 0 0 -350.182 PRESSURE: 924500 -12232.5 -297.555 183.81 -297.555 -12346 -191.086 178.784 -181.627 -13368.8 GPRESSURE: 924500 412.131 2.89629 172.471 126.334 80.736 -151.983 229.063 -170.379 -1211.34 PRESSAVG: 924500 506.464 -98.3501 -42.7637 -98.3501 492.989 -52.125 -44.8775 -47.2819 -981.937 GPRESSAVG: 924500 508.411 -82.3671 -37.9565 -102.549 491.116 -51.0625 -47.9245 -47.3847 -983.607 ENERGY: 924500 6448.7230 12296.4831 5092.1796 257.5096 -113584.8317 1203.8455 1.5130 0.0000 35177.0786 -53107.4993 308.1997 -88284.5780 -52923.5209 308.0973 -12649.1087 -239.4906 455545.2221 5.8384 5.3067 SMD 924600 -10.616 -11.4691 1.71391 0 0 -387.825 PRESSURE: 924600 -11700.3 -154.265 306.194 -154.265 -11531.4 -605.305 300.158 -602.341 -12914.9 GPRESSURE: 924600 1028.99 -31.9928 172.719 28.349 1042.12 -430.861 106.184 -606.695 -684.443 PRESSAVG: 924600 563.604 -99.2603 -16.5106 -99.2603 518.82 -85.0532 -21.6191 -78.4089 -1102.38 GPRESSAVG: 924600 565.624 -107.529 -11.6523 -96.1526 525.965 -80.3025 -22.7803 -91.3337 -1108.25 ENERGY: 924600 6287.5182 12502.0240 5135.9515 267.2464 -113733.2841 1186.2065 2.9329 0.0000 35193.2367 -53158.1680 308.3413 -88351.4047 -52969.2801 309.7679 -12048.8930 462.2232 453372.3678 -6.6526 -5.5551 SMD 924700 -10.5224 -11.5508 1.6956 0 0 -386.623 PRESSURE: 924700 -11681.7 -306.557 224.807 -306.557 -11998.8 -344.585 216.45 -334.824 -13882 GPRESSURE: 924700 588.649 -352.74 267.634 -266.71 518.758 -296.054 134.79 -75.551 -1511.1 PRESSAVG: 924700 588.263 -179.348 8.98275 -179.348 555.028 -150.141 -1.83814 -143.523 -1124.14 GPRESSAVG: 924700 579.983 -180.479 -2.79364 -193.383 543.36 -150.516 0.735172 -141.146 -1116.18 ENERGY: 924700 6328.0307 12397.3671 5061.5601 242.9348 -113356.7754 920.1389 4.0845 0.0000 35191.8307 -53210.8286 308.3289 -88402.6592 -53025.5172 309.3865 -12520.8346 -134.5630 455367.7126 6.3847 2.3860 SMD 924800 -10.3538 -11.5843 1.77266 0 0 -392.046 PRESSURE: 924800 -12260.7 -163.971 87.5874 -163.971 -11551.6 -210.051 88.6759 -210.01 -13519.5 GPRESSURE: 924800 -159.456 -169.105 61.56 -23.7947 582.637 -162.626 55.2545 -220.174 -1316.69 PRESSAVG: 924800 703.67 -132.5 -46.0218 -132.5 517.158 -68.7995 -49.6866 -62.1194 -1198.46 GPRESSAVG: 924800 697.708 -137.067 -45.0875 -117.337 509.95 -76.5586 -59.5336 -58.4697 -1201.68 ENERGY: 924800 6409.9879 12393.8177 5094.0110 255.2638 -113428.0598 1011.4180 4.2084 0.0000 35138.4159 -53120.9372 307.8609 -88259.3530 -52937.6822 308.5804 -12443.9146 -297.8357 455737.7449 7.4561 1.9913 SMD 924900 -10.4293 -11.6337 1.78767 0 0 -393.159 PRESSURE: 924900 -11542.5 -11.3817 -208.069 -11.3817 -10729 -261.465 -207.332 -262.65 -13212.2 GPRESSURE: 924900 559.061 11.8114 -62.0106 -0.0621981 1175.95 -162.12 -121.673 -155.803 -1158.95 PRESSAVG: 924900 521.43 -53.2802 25.3581 -53.2802 564.85 -106.199 23.7327 -100.004 -1144.4 GPRESSAVG: 924900 532.009 -42.9441 37.5244 -55.0673 568.414 -108.731 24.4188 -99.2237 -1156.07 ENERGY: 924900 6423.9071 12216.3048 5099.4670 238.5730 -113349.2664 1176.1900 1.8468 0.0000 35033.2371 -53159.7405 306.9394 -88192.9776 -52978.7963 308.7965 -11827.8971 192.0203 454710.3465 -19.3728 -18.5477 SMD 925000 -10.6846 -11.3613 1.91035 0 0 -401.752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 925000 -11476.6 -211.023 -18.304 -211.023 -11276.9 -4.51184 -22.3193 -2.67772 -13309.7 GPRESSURE: 925000 399.35 -0.904451 -298.092 32.1299 607.095 -60.4947 -72.2481 77.2528 -1129.24 PRESSAVG: 925000 550.782 7.61331 -36.3712 7.61331 551.393 -113.024 -39.7675 -112.738 -1134.21 GPRESSAVG: 925000 552.58 1.39625 -42.607 13.4194 558.693 -104.297 -31.5072 -115.026 -1126.23 TIMING: 925000 CPU: 21493.5, 0.0232712/step Wall: 21493.5, 0.0232712/step, 32.8059 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 925000 6452.5176 12375.4375 5099.7053 237.3758 -113346.3655 1082.7386 0.5650 0.0000 35065.8246 -53032.2011 307.2249 -88098.0257 -52845.0408 308.2565 -12021.0462 -40.9329 454786.4425 -10.6786 -4.9865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 925000 WRITING COORDINATES TO DCD FILE AT STEP 925000 WRITING COORDINATES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART VELOCITIES SMD 925100 -10.6112 -11.3462 1.75827 0 0 -391.255 PRESSURE: 925100 -11567.4 -431.845 208.266 -431.845 -11469.9 -5.36655 210.736 -1.44899 -13398.5 GPRESSURE: 925100 661.219 -94.3521 -36.056 -180.703 649.791 34.8374 120.454 -41.4187 -1367.88 PRESSAVG: 925100 536.468 -53.6726 37.8144 -53.6726 635.765 -73.9123 36.306 -71.5499 -1120.83 GPRESSAVG: 925100 538.317 -53.2495 19.0747 -64.0592 637.649 -71.3835 37.8748 -77.7548 -1120.95 ENERGY: 925100 6445.4628 12292.5567 5057.6381 253.0520 -113441.2726 1148.3168 1.5021 0.0000 35165.8843 -53076.8597 308.1016 -88242.7440 -52900.0233 308.9887 -12145.2389 -18.9559 454056.0924 17.1356 18.3374 SMD 925200 -10.3861 -11.6896 1.87407 0 0 -399.37 PRESSURE: 925200 -11387 -185.398 149.396 -185.398 -11409.6 -143.127 162.823 -146.866 -13272.1 GPRESSURE: 925200 854.255 -24.2748 92.7973 87.2224 905.201 54.0064 137.041 17.0769 -1157.3 PRESSAVG: 925200 627.825 8.0902 11.483 8.0902 645.641 -73.3031 18.7046 -68.1588 -1314.05 GPRESSAVG: 925200 626.502 -0.517739 25.358 15.6064 645.978 -75.6848 10.7526 -64.6588 -1310.26 ENERGY: 925200 6418.9525 12237.0120 5131.3604 242.5023 -113516.5316 1302.7804 2.1619 0.0000 35237.7970 -52943.9653 308.7317 -88181.7623 -52756.8186 309.7486 -12022.9041 200.7193 454773.3666 -13.5272 -12.5943 SMD 925300 -10.668 -11.65 1.34501 0 0 -362.681 PRESSURE: 925300 -12095.1 -488.319 -250.286 -488.319 -11652.2 -95.1926 -245.971 -90.2021 -13112.3 GPRESSURE: 925300 439.164 -198.313 -99.5501 -289.6 806.915 -231.065 -100.178 -96.4067 -1046.33 PRESSAVG: 925300 539.698 -94.8848 -54.2168 -94.8848 586.564 -15.1057 -50.4642 -13.8258 -1175.39 GPRESSAVG: 925300 540.592 -90.8462 -53.13 -102.699 596.558 -11.4453 -47.403 -4.1733 -1183.71 ENERGY: 925300 6445.6476 12216.7609 5131.5261 250.2914 -113504.9461 1256.3852 1.4911 0.0000 35260.3286 -52942.5152 308.9291 -88202.8438 -52762.5668 309.5031 -12286.5597 66.5816 454163.9688 -16.3758 -15.5199 SMD 925400 -10.4169 -11.5526 1.60278 0 0 -380.66 PRESSURE: 925400 -12081.7 -204.034 -435.345 -204.034 -11564.8 330.156 -432.764 326.238 -13044.6 GPRESSURE: 925400 454.26 -123.551 -177.863 -138.139 505.94 230.999 -122.5 206.827 -969.941 PRESSAVG: 925400 486.786 -140.477 -118.862 -140.477 660.168 36.7781 -110.665 33.4298 -1163.53 GPRESSAVG: 925400 477.847 -137.974 -122.501 -142.86 649.226 27.6967 -107.741 18.9424 -1165.4 ENERGY: 925400 6384.3865 12266.5857 5102.5635 276.1262 -112996.5771 920.6159 2.0348 0.0000 35238.8521 -52805.4124 308.7409 -88044.2645 -52619.7133 309.4970 -12230.3926 -3.2469 455516.9387 -5.5250 -12.7745 SMD 925500 -10.6761 -11.6326 1.41093 0 0 -367.4 PRESSURE: 925500 -11887 23.1071 176.507 23.1071 -11634.9 84.4081 173.06 78.0789 -12247.6 GPRESSURE: 925500 679.159 115.453 18.7658 136.577 725.479 88.7212 -218.563 91.4049 -430.65 PRESSAVG: 925500 455.897 -119.253 -19.6861 -119.253 607.159 -18.3188 -21.0548 -22.4778 -1088.14 GPRESSAVG: 925500 456.471 -118.822 -18.8335 -118.572 608.339 -12.1515 -28.2503 -7.76104 -1091.7 ENERGY: 925500 6433.9347 12277.5386 5073.4181 254.0779 -113139.0147 1119.5788 1.3211 0.0000 35206.2233 -52772.9223 308.4550 -87979.1456 -52584.3848 309.6661 -11923.1553 324.6627 454697.1745 -8.3598 -8.9622 SMD 925600 -10.5079 -11.776 1.94614 0 0 -404.656 PRESSURE: 925600 -12049 -83.8592 -155.32 -83.8592 -11754.2 121.522 -163.788 123.449 -13162 GPRESSURE: 925600 237.672 -150.086 -250.867 -188.738 315.669 116.875 -206.394 114.476 -1149.93 PRESSAVG: 925600 399.566 -82.3647 -96.8178 -82.3647 581.295 118.65 -106.644 117.508 -1001.22 GPRESSAVG: 925600 404.158 -87.6376 -86.9463 -81.1318 588.852 120.418 -102.331 107.131 -998.544 ENERGY: 925600 6481.0232 12283.0584 5138.0562 245.1962 -113073.5649 921.9953 2.5116 0.0000 35236.8469 -52764.8771 308.7233 -88001.7240 -52574.7262 310.0283 -12321.7250 -198.8629 455750.0601 -6.7873 -1.8445 SMD 925700 -10.6714 -11.8693 1.82013 0 0 -395.97 PRESSURE: 925700 -11983.3 -307.497 609.231 -307.497 -11574 125.273 595.847 127.589 -13268.2 GPRESSURE: 925700 208.364 -268.126 568.481 -356.345 588.351 115.717 414.287 66.461 -1104.59 PRESSAVG: 925700 477.584 -92.795 95.7974 -92.795 529.121 104.359 81.747 107.328 -1048.37 GPRESSAVG: 925700 473.804 -89.0455 94.4106 -91.9764 521.596 99.6543 73.6776 110.003 -1031.77 ENERGY: 925700 6489.2276 12237.5107 5054.8748 249.4442 -113243.1200 1235.8330 4.3583 0.0000 35241.9647 -52729.9067 308.7682 -87971.8714 -52540.6714 309.5348 -12275.1748 -102.6256 454935.3826 -13.8870 -12.1239 SMD 925800 -10.9397 -12.0344 1.562 0 0 -378.105 PRESSURE: 925800 -11750.5 99.0625 442.913 99.0625 -11977.1 -120.309 439.783 -107.272 -13398.9 GPRESSURE: 925800 625.165 -173.587 338.549 57.4912 435.666 -50.1819 420.284 -124.214 -1077.27 PRESSAVG: 925800 483.306 -58.9874 156.935 -58.9874 623.291 41.7519 150.798 50.3671 -1077.53 GPRESSAVG: 925800 495.864 -58.6964 147.697 -70.0639 617.964 44.0487 154.306 50.3056 -1081.85 ENERGY: 925800 6465.4352 12328.1943 5075.0575 255.5523 -113348.3920 1243.0608 1.5571 0.0000 35225.5148 -52754.0200 308.6241 -87979.5348 -52569.9383 310.0186 -12375.4903 -5.4788 455181.8420 9.6900 10.6596 SMD 925900 -10.7512 -11.7254 1.88257 0 0 -400.447 PRESSURE: 925900 -11614.4 -110.323 -147.867 -110.323 -11604.5 233.035 -145.291 240.998 -13036.3 GPRESSURE: 925900 533.333 -138.551 7.44789 -109.752 334.581 354.422 -77.2127 176.587 -941.278 PRESSAVG: 925900 533.314 26.44 33.8939 26.44 600.236 88.2097 32.6443 99.2226 -1113.89 GPRESSAVG: 925900 527.147 15.0416 40.81 42.5926 602.361 91.1625 41.2055 95.8463 -1122.86 ENERGY: 925900 6416.4396 12304.8436 5114.9390 243.9898 -112940.9797 983.0470 1.8620 0.0000 35124.7601 -52751.0986 307.7413 -87875.8587 -52566.5895 309.7559 -12085.0932 -24.4548 456247.7296 6.5542 2.2169 SMD 926000 -10.658 -11.5552 1.19879 0 0 -353.008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 926000 -11163.8 85.0987 165.029 85.0987 -11379 88.4526 166.324 86.06 -12664.4 GPRESSURE: 926000 1141.56 -11.9404 182.002 -87.5409 796.276 221.165 -49.1216 161.099 -775.092 PRESSAVG: 926000 606.487 -50.3121 52.422 -50.3121 514.761 213.672 55.3813 213.681 -1232.45 GPRESSAVG: 926000 604.483 -39.4052 54.1114 -53.7939 519.07 213.367 44.7116 202.78 -1232.4 TIMING: 926000 CPU: 21516.7, 0.0231996/step Wall: 21516.7, 0.0231996/step, 32.6985 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 926000 6303.8354 12231.3147 5082.6427 229.8001 -113585.7559 1431.7996 2.5959 0.0000 35553.5487 -52750.2189 311.4981 -88303.7676 -52558.1387 310.0558 -11735.7280 387.5798 454557.6856 -37.0666 -36.2816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 926000 WRITING COORDINATES TO DCD FILE AT STEP 926000 WRITING COORDINATES TO RESTART FILE AT STEP 926000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 926000 FINISHED WRITING RESTART VELOCITIES SMD 926100 -10.8124 -11.5097 1.42515 0 0 -368.805 PRESSURE: 926100 -12102.6 -188.919 168.031 -188.919 -11452.8 13.2993 160.733 13.8724 -13201.9 GPRESSURE: 926100 -5.22824 -135.617 124.932 -190.634 474.024 18.4471 -32.4629 277.934 -1476.32 PRESSAVG: 926100 605.636 -58.0441 28.0404 -58.0441 538.372 129.253 25.5852 126.924 -1102.01 GPRESSAVG: 926100 608.895 -57.7351 25.4868 -65.9357 528.299 129.442 28.0514 130.219 -1093.17 ENERGY: 926100 6390.0119 12380.8109 5064.6719 255.1850 -112863.8085 828.1332 1.4461 0.0000 35169.4333 -52774.1162 308.1327 -87943.5496 -52584.1188 310.4601 -12252.4209 -335.8431 456887.4955 13.9984 14.6733 SMD 926200 -10.5413 -11.6551 1.18423 0 0 -352.136 PRESSURE: 926200 -11360.5 169.661 -75.6271 169.661 -11906.3 -215.881 -76.2714 -219.074 -13526.8 GPRESSURE: 926200 608.089 56.1999 -149.036 79.9194 509.284 -133.229 -50.7152 -209.253 -1300.77 PRESSAVG: 926200 611.774 18.3498 93.4357 18.3498 440.061 11.7218 91.6626 8.73188 -1069.03 GPRESSAVG: 926200 607.518 6.424 95.1758 22.185 462.71 14.1009 96.3856 13.2362 -1078.32 ENERGY: 926200 6368.1984 12249.6435 5047.6680 263.1513 -113148.9104 1024.3328 0.8601 0.0000 35480.3679 -52714.6884 310.8569 -88195.0563 -52529.7601 309.6153 -12264.5297 -61.1312 456554.4885 -5.7321 -2.6975 SMD 926300 -10.7846 -11.3105 1.58371 0 0 -379.961 PRESSURE: 926300 -12254.4 36.8641 -17.5148 36.8641 -12273.9 165.863 -10.2583 163.49 -13417 GPRESSURE: 926300 239.836 -31.8248 137.032 42.9543 355.8 52.5569 146.552 122.404 -1255.04 PRESSAVG: 926300 649.942 -33.8868 85.3168 -33.8868 609.427 -52.2993 87.4639 -55.1674 -1168.02 GPRESSAVG: 926300 651.908 -31.6761 82.9837 -32.1871 605.897 -51.2545 80.5571 -48.804 -1167.13 ENERGY: 926300 6433.3752 12364.8245 5069.3738 263.5171 -113435.4762 1105.7837 0.7505 0.0000 35449.9004 -52747.9509 310.5900 -88197.8513 -52553.3910 310.3624 -12648.4004 -219.8020 457275.5377 30.4513 30.2250 SMD 926400 -10.8579 -11.5006 1.50404 0 0 -374.494 PRESSURE: 926400 -12018.1 459.044 237.055 459.044 -11479.9 56.3431 245.952 58.2983 -12826.6 GPRESSURE: 926400 663.327 196.027 282.18 233.401 1226 128.069 248.141 40.7585 -586.989 PRESSAVG: 926400 540.029 76.733 115.599 76.733 600.373 60.5867 122.249 60.1385 -1149.22 GPRESSAVG: 926400 541.526 88.4392 111.686 80.7433 589.107 52.8737 143.922 66.2807 -1145.07 ENERGY: 926400 6455.9907 12304.1035 5066.5136 250.7817 -113711.2207 1482.2493 1.8943 0.0000 35373.4936 -52776.1939 309.9206 -88149.6875 -52594.9806 310.3348 -12108.2130 434.1138 456423.6616 -2.9409 -4.8125 SMD 926500 -10.5072 -11.5892 1.74686 0 0 -391.435 PRESSURE: 926500 -12475.9 158.145 137.148 158.145 -11319.3 -104.697 135.115 -97.7405 -13244.1 GPRESSURE: 926500 396.301 28.1908 31.9376 -262.842 1007.59 -176.22 76.27 85.9186 -986.384 PRESSAVG: 926500 405.21 22.8304 190.609 22.8304 679.244 14.495 196.272 18.9995 -1046.68 GPRESSAVG: 926500 409.109 15.7207 197.95 8.60235 669.187 22.7069 180.698 7.71293 -1052.43 ENERGY: 926500 6373.5019 12305.2540 5082.7146 254.6814 -113431.5370 1192.9730 1.2690 0.0000 35477.1444 -52743.9987 310.8287 -88221.1432 -52558.8153 310.1860 -12346.4209 139.1699 456002.6455 12.5907 8.6235 SMD 926600 -10.4463 -11.4017 1.51899 0 0 -375.672 PRESSURE: 926600 -11941.3 -23.5554 320.913 -23.5554 -12084.7 -239.075 316.452 -234.053 -13323.2 GPRESSURE: 926600 387.935 -28.806 67.4331 44.5662 -17.2559 -120.873 199.972 -178.4 -1404.85 PRESSAVG: 926600 542.412 87.8702 -8.55867 87.8702 571.132 -32.862 -11.1138 -27.1197 -1156.64 GPRESSAVG: 926600 535.877 87.9738 -17.0053 92.8378 577.579 -36.9008 0.338764 -14.0478 -1162.35 ENERGY: 926600 6393.7046 12265.6618 5058.4150 262.6443 -113461.8643 1289.5763 1.4618 0.0000 35427.5608 -52762.8396 310.3943 -88190.4005 -52577.1276 310.5075 -12449.7288 -344.7226 456298.4800 -14.3661 -16.2986 SMD 926700 -10.6649 -11.5729 1.55225 0 0 -378.053 PRESSURE: 926700 -11694.6 99.2721 160.617 99.2721 -10797.4 -354.238 160.682 -343.266 -13032 GPRESSURE: 926700 157.387 32.2373 217.105 32.5938 1059.11 -239.5 191.535 -66.4553 -1304.13 PRESSAVG: 926700 507.523 -0.190471 164.531 -0.190471 725.58 -51.5722 159.471 -40.2272 -1200.79 GPRESSAVG: 926700 506.201 -2.33114 167.76 6.67014 724.623 -47.9081 150.021 -43.4373 -1191.66 ENERGY: 926700 6420.7941 12294.7091 5120.5311 252.6345 -113144.0823 1017.7587 3.4056 0.0000 35262.4660 -52771.7832 308.9478 -88034.2492 -52588.4644 309.5883 -11841.3134 -29.2130 457395.4206 10.7716 13.0564 SMD 926800 -10.5028 -11.4673 1.40761 0 0 -368.073 PRESSURE: 926800 -11123 -58.9919 4.79749 -58.9919 -11760.4 -24.0361 12.9887 -19.2705 -13613 GPRESSURE: 926800 692.189 169.186 235.808 -80.168 417.057 -35.2086 101.989 -26.8247 -1657.12 PRESSAVG: 926800 421.121 33.083 54.8804 33.083 641.115 -18.8193 61.1661 -14.4672 -1131.8 GPRESSAVG: 926800 424.45 46.179 58.0552 32.5619 650.011 -18.2313 62.3509 -21.3726 -1136.9 ENERGY: 926800 6434.0393 12139.8493 5108.5833 259.3153 -113163.7069 1042.9708 2.9795 0.0000 35388.2563 -52787.7131 310.0499 -88175.9695 -52601.3233 309.2221 -12165.4576 -182.6258 456383.1339 -23.1887 -20.8127 SMD 926900 -10.8136 -11.4452 1.6292 0 0 -383.538 PRESSURE: 926900 -11679.1 6.3317 -194.916 6.3317 -11169.4 -451.007 -192.063 -448.621 -13010.5 GPRESSURE: 926900 508.949 -49.445 -7.53159 -151.875 980.411 -279.85 118.414 -143.287 -1022.39 PRESSAVG: 926900 413.845 -19.0739 38.7338 -19.0739 722.642 -26.521 42.9473 -22.4982 -1185.03 GPRESSAVG: 926900 420.182 -31.9877 38.2123 -14.2124 710.828 -38.0195 40.0631 -17.1513 -1179.41 ENERGY: 926900 6349.8334 12406.5456 5068.7672 250.0132 -113295.1996 1056.5615 1.4314 0.0000 35414.6609 -52747.3864 310.2812 -88162.0473 -52559.4874 310.3229 -11953.0241 155.6561 455386.6842 -16.1805 -16.1337 SMD 927000 -10.6135 -11.4668 1.59626 0 0 -381.319 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 927000 -11880.5 -293.681 -264.908 -293.681 -11526 25.3642 -266.156 31.4564 -12920.6 GPRESSURE: 927000 520.004 -60.0048 -256.712 -185.074 800.904 97.4633 -221.556 81.9391 -814.717 PRESSAVG: 927000 478.304 -83.0994 -38.1261 -83.0994 636.171 -10.554 -34.7137 -8.16046 -1077.28 GPRESSAVG: 927000 475.053 -74.3444 -49.9338 -86.1063 644.671 -5.80705 -30.0894 -4.03105 -1077.55 TIMING: 927000 CPU: 21539.9, 0.0231967/step Wall: 21539.9, 0.0231967/step, 32.688 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 927000 6408.1248 12120.9342 5053.4307 258.7835 -113346.3735 1139.8538 1.6313 0.0000 35609.2077 -52754.4076 311.9857 -88363.6153 -52564.2576 310.7952 -12109.0189 168.7301 455056.7986 12.3977 14.0567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 927000 WRITING COORDINATES TO DCD FILE AT STEP 927000 WRITING COORDINATES TO RESTART FILE AT STEP 927000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 927000 FINISHED WRITING RESTART VELOCITIES SMD 927100 -10.8421 -11.7873 1.08395 0 0 -345.794 PRESSURE: 927100 -12127.4 129.977 -184.248 129.977 -11559.4 227.44 -173.585 226.978 -12858.5 GPRESSURE: 927100 503.081 -0.225671 -237.343 -12.5198 768.107 5.24455 -271.573 76.5974 -807.875 PRESSAVG: 927100 370.567 -6.09623 -15.4027 -6.09623 637.955 114.747 -12.7249 119.817 -1035.51 GPRESSAVG: 927100 367.465 -0.679308 -13.7889 -3.3744 633.186 117.085 -9.66326 115.09 -1034.18 ENERGY: 927100 6363.8860 12365.7084 5163.3734 232.7011 -113178.7528 1018.1455 1.7658 0.0000 35249.9697 -52783.2029 308.8383 -88033.1726 -52595.8779 309.8243 -12181.7367 154.4374 455986.5900 -8.9951 -11.1754 SMD 927200 -10.7997 -11.5919 1.42857 0 0 -369.807 PRESSURE: 927200 -12317.7 212.909 50.766 212.909 -11929.1 280.53 50.525 283.39 -13544.1 GPRESSURE: 927200 208.429 7.04912 33.785 30.8149 464.215 213.774 118.211 289.789 -1413.12 PRESSAVG: 927200 428.237 45.0744 -3.97473 45.0744 544.721 49.4669 -1.23203 49.0013 -1034.67 GPRESSAVG: 927200 424.345 41.2435 4.35939 38.7226 550.682 40.1872 -5.97569 44.3313 -1036.43 ENERGY: 927200 6414.6247 12286.4436 5102.2589 251.2617 -113253.2284 1057.5827 2.2511 0.0000 35420.9495 -52717.8563 310.3363 -88138.8057 -52524.0439 309.7669 -12596.9783 -246.8254 456372.5910 -20.5700 -20.4663 SMD 927300 -10.7649 -11.6331 1.29269 0 0 -360.436 PRESSURE: 927300 -12199.3 -42.2054 268.103 -42.2054 -12028.4 -432.346 265.528 -421.976 -13190 GPRESSURE: 927300 137.207 -50.5524 117.886 35.7765 285.058 -90.053 305.896 -92.3593 -1310.56 PRESSAVG: 927300 523.707 16.2145 99.4808 16.2145 597.27 -85.2655 99.7548 -79.0821 -1065.78 GPRESSAVG: 927300 522.1 8.38594 91.6037 21.7936 596.668 -74.502 100.89 -74.5304 -1071.59 ENERGY: 927300 6397.5108 12466.7470 5067.2427 248.7047 -113401.3054 1176.0553 1.3057 0.0000 35262.5214 -52781.2178 308.9483 -88043.7392 -52599.3048 310.7083 -12472.5650 -296.0991 456715.7534 18.3986 15.7257 SMD 927400 -10.8872 -11.7202 1.61202 0 0 -382.692 PRESSURE: 927400 -11240.6 -6.38495 -171.695 -6.38495 -11421 -162.91 -184.404 -144.527 -12538.3 GPRESSURE: 927400 947.096 -183.897 -26.4018 101.412 1013.72 -41.6485 -172.23 -104.16 -680.641 PRESSAVG: 927400 530.212 6.31671 -11.5549 6.31671 519.596 -5.76115 -18.7257 9.79903 -1138.71 GPRESSAVG: 927400 529.777 6.11812 5.1027 -2.88964 517.629 -8.14487 -32.4557 6.89029 -1125.25 ENERGY: 927400 6362.4351 12256.9901 5111.2656 256.5911 -113211.4957 1189.7496 1.9813 0.0000 35148.8901 -52883.5929 307.9527 -88032.4830 -52699.7801 309.6345 -11733.3099 426.7257 455426.4569 -29.6339 -25.9485 SMD 927500 -11.0085 -11.7423 1.508 0 0 -375.534 PRESSURE: 927500 -11396.1 -69.9901 200.597 -69.9901 -12027.6 2.13779 201.396 11.0275 -12815 GPRESSURE: 927500 893.559 -40.2006 -7.23515 204.29 686.267 71.7419 -107.728 -15.3269 -804.649 PRESSAVG: 927500 561.729 -23.5891 -17.7474 -23.5891 487.979 0.134828 -21.3849 9.11416 -1025.23 GPRESSAVG: 927500 560.389 -19.4941 -18.8538 -19.811 487.63 0.758596 -21.1624 4.27956 -1035.21 ENERGY: 927500 6362.6634 12212.0265 5091.1875 243.9208 -113531.2532 1401.8220 1.9704 0.0000 35340.2124 -52877.4502 309.6290 -88217.6627 -52686.7187 309.7054 -12079.5616 258.3923 455840.7363 8.1595 4.2684 SMD 927600 -10.7833 -11.584 1.29426 0 0 -360.753 PRESSURE: 927600 -11564.7 -342.358 148.723 -342.358 -11838 -113.248 149.052 -107.276 -13233.7 GPRESSURE: 927600 703.327 -285.381 70.2412 -151.966 786.657 -177.858 73.6116 -172.129 -1264.88 PRESSAVG: 927600 601.574 -66.4084 45.1614 -66.4084 556.344 -89.671 49.0981 -83.2598 -1071.34 GPRESSAVG: 927600 602.21 -55.7371 45.515 -66.9253 558.268 -96.1361 55.0168 -81.5507 -1073.19 ENERGY: 927600 6436.2133 12274.6193 5139.9513 259.8022 -113639.5789 1364.3630 2.0597 0.0000 35248.2727 -52914.2974 308.8234 -88162.5701 -52728.8854 309.8953 -12212.1280 75.0344 455868.1773 28.8588 29.0946 SMD 927700 -10.9915 -11.4435 1.61542 0 0 -383.136 PRESSURE: 927700 -11433.6 -93.0469 -144.205 -93.0469 -11104.7 126.393 -150.852 132.231 -12655.7 GPRESSURE: 927700 850.989 59.9241 154.207 -38.3936 974.535 13.3431 100.956 76.7593 -549.998 PRESSAVG: 927700 553.157 -79.1245 20.003 -79.1245 532.746 36.9604 18.3381 43.4928 -1132.58 GPRESSAVG: 927700 560.388 -102.554 11.0786 -70.1565 529.149 45.0237 28.09 50.0346 -1129.3 ENERGY: 927700 6417.8461 12275.3791 5130.9735 264.1444 -113387.6551 1099.1613 3.8087 0.0000 35312.5642 -52883.7778 309.3867 -88196.3419 -52696.1058 309.4541 -11731.3420 425.1754 455576.6328 -15.5609 -13.2554 SMD 927800 -10.7826 -11.6749 1.0974 0 0 -347.214 PRESSURE: 927800 -11546.4 -412.194 147.505 -412.194 -11732.6 129.673 145.076 136.31 -12906 GPRESSURE: 927800 544.754 -244.609 225.658 -170.739 589.375 86.4743 310.29 7.62096 -818.635 PRESSAVG: 927800 487.721 -44.292 -22.3248 -44.292 635.017 15.7903 -28.7431 24.3652 -1092.87 GPRESSAVG: 927800 484.42 -41.4399 -11.4483 -51.5545 631.355 25.4937 -36.535 17.5185 -1089.78 ENERGY: 927800 6401.4130 12344.7658 5081.7024 234.9668 -113374.8498 1140.3238 3.7290 0.0000 35262.9495 -52904.9994 308.9520 -88167.9488 -52715.0227 309.9550 -12061.6787 105.1646 455654.7675 9.9552 8.6640 SMD 927900 -10.8223 -11.4617 1.5675 0 0 -379.946 PRESSURE: 927900 -11448.2 64.0791 -62.7824 64.0791 -12010.5 -88.5856 -70.9036 -88.1653 -13776.6 GPRESSURE: 927900 380.225 240.274 -126.005 180.279 71.1317 -66.0966 -57.3353 -18.8119 -1781.75 PRESSAVG: 927900 540.371 -73.599 -42.1203 -73.599 553.521 24.0364 -48.1833 24.5084 -1086.88 GPRESSAVG: 927900 533.244 -70.5866 -60.7635 -73.114 562.53 15.1572 -47.2327 24.1329 -1083.75 ENERGY: 927900 6519.2195 12214.5090 5094.8471 250.7253 -113071.0279 978.4351 4.6826 0.0000 35161.3392 -52847.2701 308.0618 -88008.6093 -52656.0076 309.2177 -12411.7584 -443.4638 457148.0819 2.3358 4.0071 SMD 928000 -10.7309 -11.6525 1.49277 0 0 -374.823 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 928000 -10983 148.627 -359.801 148.627 -11533.9 -296.712 -381.032 -295.158 -12820.7 GPRESSURE: 928000 1222.05 -54.0445 -408.883 -148.005 659.471 -205.883 -330.569 -111.354 -1090.01 PRESSAVG: 928000 636.936 -44.5689 -119.291 -44.5689 577.975 -78.8333 -137.266 -77.8714 -1185.88 GPRESSAVG: 928000 645.557 -31.8144 -109.2 -53.8345 582.055 -81.9697 -140.469 -74.104 -1187.39 TIMING: 928000 CPU: 21563.2, 0.0232821/step Wall: 21563.2, 0.0232821/step, 32.8019 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 928000 6430.2415 12276.1021 5118.1647 244.2544 -113435.6745 1253.9022 4.7015 0.0000 35210.5328 -52897.7752 308.4928 -88108.3080 -52711.3601 309.1781 -11779.1820 263.8365 455478.4721 9.6758 13.4063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 928000 WRITING COORDINATES TO DCD FILE AT STEP 928000 WRITING COORDINATES TO RESTART FILE AT STEP 928000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 928000 FINISHED WRITING RESTART VELOCITIES SMD 928100 -10.7145 -11.6937 1.47795 0 0 -373.863 PRESSURE: 928100 -11641.7 48.75 59.8118 48.75 -11621.8 -352.469 44.3783 -349.978 -12973.6 GPRESSURE: 928100 707.729 -59.8069 -18.5123 -24.9861 653.029 -341.42 -36.2121 -177.275 -1147.52 PRESSAVG: 928100 542.401 -71.4988 -150.861 -71.4988 524.584 -96.8169 -173.171 -89.1747 -1106.01 GPRESSAVG: 928100 558.965 -69.2658 -156.637 -63.9553 510.127 -93.2036 -161.615 -86.2076 -1108.23 ENERGY: 928100 6386.6273 12243.5416 5042.9277 261.3770 -113610.6314 1335.3379 4.2413 0.0000 35479.2080 -52857.3706 310.8468 -88336.5786 -52668.0314 310.4753 -12079.0060 71.0789 456363.9870 -13.0074 -13.0454 SMD 928200 -10.7863 -11.3899 1.50791 0 0 -376.014 PRESSURE: 928200 -11516.3 -135.035 -9.2587 -135.035 -12050.2 -147.318 -29.7955 -137.762 -13326.1 GPRESSURE: 928200 442.654 -7.1331 -68.6715 -145.691 350.359 -144.718 -81.5221 -92.1657 -1227.83 PRESSAVG: 928200 602.733 -33.4454 -6.04341 -33.4454 484.211 -48.8014 -23.4664 -42.0243 -1081.78 GPRESSAVG: 928200 586.179 -35.8491 5.4899 -33.9003 489.698 -52.5165 -25.5482 -43.1233 -1077.4 ENERGY: 928200 6410.2086 12227.3273 5067.9343 274.6093 -113528.3869 1342.8476 3.5554 0.0000 35322.5726 -52879.3318 309.4744 -88201.9044 -52697.1511 311.2637 -12297.5297 -144.9380 457431.9433 1.7226 -0.5073 LDB: ============= START OF LOAD BALANCING ============== 21612.2 LDB: ============== END OF LOAD BALANCING =============== 21612.2 SMD 928300 -10.7982 -11.6335 1.53538 0 0 -377.992 PRESSURE: 928300 -11581.1 -173.893 16.2033 -173.893 -12196.8 8.95856 -7.20764 14.42 -13265.5 GPRESSURE: 928300 791.284 -92.5705 -35.1765 100.364 134.738 -28.743 -70.9665 152.377 -918.979 PRESSAVG: 928300 596.21 3.97459 -42.0044 3.97459 454.451 10.2156 -66.6975 18.8925 -940.764 GPRESSAVG: 928300 602.578 -2.73124 -47.3797 4.15628 450.549 11.0811 -64.338 22.7892 -940.688 ENERGY: 928300 6420.8303 12282.2267 5076.5751 261.1645 -113328.9608 1126.4417 4.7182 0.0000 35261.9367 -52895.0676 308.9432 -88157.0043 -52702.8252 310.0074 -12347.8328 2.3479 456110.6436 36.6324 37.4795 LDB: ============= START OF LOAD BALANCING ============== 21614.5 LDB: TIME 21614.5 LOAD: AVG 1.53807 MAX 1.58112 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25288 LDB: TIME 21614.5 LOAD: AVG 1.53807 MAX 1.58112 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25288 LDB: ============== END OF LOAD BALANCING =============== 21614.5 SMD 928400 -10.9201 -11.3837 1.76652 0 0 -394.121 PRESSURE: 928400 -11388 -384.789 74.7925 -384.789 -11270.7 290.147 50.7853 291.629 -12984.7 GPRESSURE: 928400 784.907 -176.721 84.9865 -103.976 830.864 269.805 -14.1944 296.189 -575.259 PRESSAVG: 928400 576.357 57.9358 28.6235 57.9358 416.356 28.2088 4.88779 31.1813 -1084.62 GPRESSAVG: 928400 566.681 64.9772 32.1799 63.5664 416.204 28.6517 -3.02848 33.4842 -1083.98 ENERGY: 928400 6367.7123 12233.6032 5160.9201 253.2097 -113330.6398 1243.9631 3.8685 0.0000 35242.9531 -52824.4097 308.7768 -88067.3628 -52640.2795 309.3433 -11881.1295 346.8374 454990.8430 -30.6347 -33.6996 SMD 928500 -10.8657 -11.2902 1.60254 0 0 -382.798 PRESSURE: 928500 -11482.7 6.97833 -56.1409 6.97833 -11482.1 -259.665 -69.2651 -250.719 -13117 GPRESSURE: 928500 570.249 -195.065 -0.32819 129.498 742.413 -186.328 -153.637 -247.477 -951.21 PRESSAVG: 928500 609.066 -76.146 -0.109593 -76.146 473.623 41.0586 -15.0247 45.6879 -1062.58 GPRESSAVG: 928500 613.481 -78.8009 -0.795192 -75.8214 474.248 37.545 -16.9531 43.124 -1072.99 ENERGY: 928500 6405.1569 12087.8070 5083.5132 239.0034 -113341.3900 1261.6415 2.6585 0.0000 35456.7672 -52804.8423 310.6501 -88261.6094 -52615.1905 309.8144 -12027.2769 120.4843 456109.3731 6.7022 4.9120 SMD 928600 -10.8074 -10.814 1.40462 0 0 -369.116 PRESSURE: 928600 -11521.4 -355.468 -244.349 -355.468 -11601.1 -531.817 -263.944 -519.402 -13357.2 GPRESSURE: 928600 575.73 -219.813 -301.502 -116.457 489.651 -192.626 -154.439 -336.405 -1388.99 PRESSAVG: 928600 625.604 -72.0835 -5.43355 -72.0835 440.053 11.5672 -21.5774 25.0084 -1038.99 GPRESSAVG: 928600 638.831 -71.4708 0.458027 -74.9918 444.389 13.9934 -29.1695 26.1584 -1039.88 ENERGY: 928600 6419.1338 12385.0642 5022.5727 252.2542 -113469.1083 1342.9097 2.1252 0.0000 35254.3330 -52790.7153 308.8765 -88045.0483 -52610.5434 310.1222 -12159.8829 -107.8703 456700.8037 8.8891 14.4473 SMD 928700 -10.862 -10.7482 1.32801 0 0 -363.862 PRESSURE: 928700 -11612.5 -257.094 220.373 -257.094 -11480.6 -282.001 189.923 -269.051 -13127 GPRESSURE: 928700 644.077 132.764 44.014 14.4415 598.415 -112.885 285.098 -197.171 -1229.83 PRESSAVG: 928700 619.79 -48.3886 -30.2892 -48.3886 439.908 -38.8293 -53.7617 -24.2973 -1095.55 GPRESSAVG: 928700 616.027 -43.1236 -34.1569 -46.5112 446.501 -36.6762 -57.0361 -32.9464 -1099.75 ENERGY: 928700 6440.4401 12236.8135 5076.5453 242.1147 -113594.5176 1406.7475 3.7104 0.0000 35517.8210 -52670.3251 311.1851 -88188.1462 -52478.2373 310.2803 -12073.3724 4.2196 455692.4710 -11.9515 -12.4081 SMD 928800 -10.785 -10.9371 1.65208 0 0 -386.448 PRESSURE: 928800 -11730.1 198.05 -575.171 198.05 -11865.4 9.8274 -591.24 19.4445 -13157.5 GPRESSURE: 928800 578.369 269.26 -309.63 157.056 560.007 66.0697 -268.52 -176.57 -1124.01 PRESSAVG: 928800 600.475 -20.3917 -51.8549 -20.3917 502.538 -81.7287 -75.1419 -73.4791 -1071.87 GPRESSAVG: 928800 594.045 -15.6361 -46.8317 -24.7519 495.822 -86.3032 -68.7944 -79.0203 -1062.19 ENERGY: 928800 6569.0770 12210.5094 5096.7915 238.7551 -113173.7671 1093.4807 1.9280 0.0000 35276.6631 -52686.5621 309.0722 -87963.2252 -52505.3263 310.1419 -12250.9920 4.7903 455797.4121 10.3816 9.2251 SMD 928900 -10.6557 -11.1994 1.5559 0 0 -379.835 PRESSURE: 928900 -11996.8 -405.09 116.261 -405.09 -12503.9 -87.4128 100.254 -82.5034 -13199.3 GPRESSURE: 928900 398.463 -152.789 59.4357 -262.013 300.73 -102.021 111.736 -181.923 -1304.95 PRESSAVG: 928900 581.95 12.6992 -93.5836 12.6992 434.303 -8.86605 -110.008 -3.1051 -945.6 GPRESSAVG: 928900 585.682 2.36527 -97.5609 15.3169 438.673 1.02367 -106.43 4.98752 -945.304 ENERGY: 928900 6461.5218 12313.9346 5038.5118 216.1058 -113373.0011 1147.4775 1.4514 0.0000 35653.8534 -52540.1449 312.3769 -88193.9983 -52353.9223 310.9953 -12566.6524 -201.9174 455857.3517 23.5509 26.3504 SMD 929000 -10.9079 -10.8989 1.4868 0 0 -375.103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 929000 -11898.9 -188.548 31.7507 -188.548 -11963 139.783 5.71247 149.847 -13503.6 GPRESSURE: 929000 268.702 45.0099 -61.5267 12.6879 230.746 140.662 -25.6974 110.712 -1451.33 PRESSAVG: 929000 622.479 -36.6066 -82.4806 -36.6066 382.5 29.3272 -106.284 36.3112 -977.584 GPRESSAVG: 929000 616.834 -41.5572 -85.878 -45.7865 377.558 28.6676 -106.195 40.646 -987.651 TIMING: 929000 CPU: 21586.4, 0.0231841/step Wall: 21586.4, 0.0231841/step, 32.6573 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 929000 6485.7822 12440.0598 5066.6887 248.4470 -113106.8621 1081.1721 2.9916 0.0000 35256.4572 -52525.2635 308.8952 -87781.7207 -52334.7142 311.2538 -12455.1672 -317.2941 455726.5998 9.1316 2.2469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 929000 WRITING COORDINATES TO DCD FILE AT STEP 929000 WRITING COORDINATES TO RESTART FILE AT STEP 929000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 929000 FINISHED WRITING RESTART VELOCITIES SMD 929100 -10.8823 -11.1008 1.67434 0 0 -388.203 PRESSURE: 929100 -11585.4 4.14061 94.4082 4.14061 -11677.1 222.942 59.8688 230.818 -12614.3 GPRESSURE: 929100 729.856 153.246 140.202 9.73007 570.809 262.497 -9.90259 152.886 -636.851 PRESSAVG: 929100 558.968 -46.5672 -22.1695 -46.5672 496.593 -49.1088 -54.8547 -41.6522 -1089.25 GPRESSAVG: 929100 556.387 -42.5719 -27.9554 -35.857 491.953 -54.4872 -60.6545 -36.8514 -1079.85 ENERGY: 929100 6411.0996 12314.7206 5039.0939 272.2525 -113367.3699 1284.8770 4.5709 0.0000 35608.3006 -52432.4549 311.9778 -88040.7555 -52238.6401 311.1023 -11958.9232 221.2713 455932.2553 -11.2299 -10.5036 SMD 929200 -10.738 -11.2161 1.53735 0 0 -378.754 PRESSURE: 929200 -11159.7 273.14 -104.081 273.14 -11803.3 156.102 -138.844 172.263 -12664.7 GPRESSURE: 929200 856.584 173.513 -109.869 136.364 484.157 286.57 -127.19 143.779 -763.461 PRESSAVG: 929200 600.359 64.9755 -97.7924 64.9755 378.617 47.7451 -133.196 58.7817 -1035.45 GPRESSAVG: 929200 602.708 52.8651 -96.029 62.5745 378.186 47.8199 -134.165 46.7473 -1035.73 ENERGY: 929200 6492.2626 12293.0518 5067.3912 257.0863 -113359.9517 1370.2582 5.6689 0.0000 35485.6083 -52388.6244 310.9028 -87874.2327 -52200.9897 311.9214 -11875.9008 192.4269 455917.9635 -18.8241 -18.2780 SMD 929300 -10.5738 -11.1635 1.47167 0 0 -374.261 PRESSURE: 929300 -11528.1 81.864 -132.115 81.864 -11611.4 109.501 -166.234 131.872 -13236.7 GPRESSURE: 929300 585.787 -136.066 -165.949 -54.1789 550.585 136.252 -132.451 255.983 -1223.06 PRESSAVG: 929300 630.645 35.011 -36.5509 35.011 394.113 84.4686 -69.9972 103.694 -1028.45 GPRESSAVG: 929300 626.058 42.0246 -38.7387 30.3426 403.005 92.6299 -59.2788 106.495 -1026.84 ENERGY: 929300 6501.7018 12387.2665 5100.3816 249.2089 -113524.0834 1313.9138 7.2239 0.0000 35517.2997 -52447.0872 311.1805 -87964.3869 -52265.5043 311.6969 -12125.4221 -28.8967 455969.7088 -1.2310 0.7403 SMD 929400 -10.7933 -11.2455 1.44993 0 0 -372.82 PRESSURE: 929400 -12178.7 391.392 -68.9563 391.392 -12007.3 3.8488 -104.853 28.7992 -13447.8 GPRESSURE: 929400 -12.6366 62.0473 -333.189 189.276 312.207 201.144 -302.848 69.1959 -1351.19 PRESSAVG: 929400 581.519 -18.5575 -43.6392 -18.5575 523.996 32.0794 -76.0211 60.2367 -1040.67 GPRESSAVG: 929400 589.832 -20.6765 -41.6364 -16.343 516.679 30.8934 -78.641 54.953 -1039.76 ENERGY: 929400 6406.9542 12239.3641 5068.7350 245.8758 -113109.2290 1153.6156 6.6163 0.0000 35388.7610 -52599.3071 310.0543 -87988.0681 -52411.1572 312.0352 -12544.5830 -350.5392 457519.1568 21.6154 22.2488 SMD 929500 -10.7427 -10.9754 1.39871 0 0 -369.33 PRESSURE: 929500 -11590.3 199.137 36.0504 199.137 -11699.4 -19.1268 17.4258 1.61111 -13276 GPRESSURE: 929500 645.107 28.743 -83.643 27.675 806.55 322.19 -320.783 137.034 -1234.48 PRESSAVG: 929500 597.76 56.0174 -47.8832 56.0174 423.449 -8.03159 -74.9876 13.3815 -995.07 GPRESSAVG: 929500 598.527 52.9365 -45.3656 51.2003 432.133 -6.81902 -81.4718 13.591 -1001.73 ENERGY: 929500 6416.2740 12264.5236 5050.7894 258.5077 -113273.9096 1269.4459 3.6543 0.0000 35386.2346 -52624.4801 310.0322 -88010.7147 -52430.3135 310.5199 -12188.5629 72.3910 456498.6189 8.7131 9.6449 SMD 929600 -10.9191 -11.0547 1.48891 0 0 -375.666 PRESSURE: 929600 -11342.8 516.887 151.658 516.887 -11910.7 -237.723 129.834 -230.989 -12930.9 GPRESSURE: 929600 855.448 210.769 -61.6165 123.265 575.194 -263.883 12.2161 9.23253 -628.634 PRESSAVG: 929600 647.784 38.6717 39.656 38.6717 482.013 15.4647 19.1431 30.3321 -1192.54 GPRESSAVG: 929600 641.44 39.5802 31.9941 41.197 467.606 17.039 13.3043 39.5476 -1183.34 ENERGY: 929600 6488.7123 12340.1396 5073.7536 223.1094 -113225.4137 1269.3947 3.4058 0.0000 35273.4393 -52553.4590 309.0439 -87826.8983 -52371.2106 310.1182 -12061.4413 267.3358 456937.2488 -20.9157 -24.7641 SMD 929700 -10.8314 -11.2319 1.6974 0 0 -390.222 PRESSURE: 929700 -12272 593.318 -134.326 593.318 -12638.3 102.252 -151.763 105.593 -13675.5 GPRESSURE: 929700 -94.0641 386.538 35.0008 120.917 -197.953 276.537 4.1966 119.797 -1580.27 PRESSAVG: 929700 583.733 72.5398 -84.1248 72.5398 506.945 101.553 -104.122 105.824 -1094.02 GPRESSAVG: 929700 582.197 79.4976 -73.7879 68.3205 515.719 95.0351 -95.2054 96.4266 -1092.22 ENERGY: 929700 6455.3654 12248.9922 5046.6323 247.3449 -113129.1233 1192.6300 1.9864 0.0000 35290.5504 -52645.6217 309.1939 -87936.1721 -52456.1017 309.8579 -12861.9062 -624.0945 458368.2249 -1.1128 1.8999 SMD 929800 -11.0641 -10.9271 1.77179 0 0 -395.46 PRESSURE: 929800 -11389.5 489.695 -266.609 489.695 -11449.6 -345.639 -289.524 -349.602 -12801.7 GPRESSURE: 929800 594.105 369.473 48.7168 483.313 750.034 82.3417 -57.3066 70.2706 -851.698 PRESSAVG: 929800 567.622 4.84156 -24.2853 4.84156 505.369 19.5365 -42.6242 19.348 -1053.44 GPRESSAVG: 929800 566.439 8.99627 -38.4579 24.3163 505.127 19.6868 -37.2198 27.1326 -1059.79 ENERGY: 929800 6423.0156 12380.0848 5012.1880 252.6244 -113399.2106 1324.1313 3.0506 0.0000 35377.3178 -52626.7980 309.9541 -88004.1158 -52446.9734 310.1771 -11880.2847 164.1467 455700.4508 6.5170 3.9242 SMD 929900 -11.2508 -11.1042 1.73398 0 0 -392.902 PRESSURE: 929900 -11303.5 -181.236 -166.575 -181.236 -12203.3 -256.49 -195.16 -252.675 -13886.9 GPRESSURE: 929900 731.088 -123.648 -37.1618 -20.0906 10.771 -174.664 -155.19 -262.997 -1722.96 PRESSAVG: 929900 656.08 31.886 18.3742 31.886 474.034 -85.6208 -6.12794 -84.6955 -1135.83 GPRESSAVG: 929900 661.282 15.7124 26.7874 21.4808 473.056 -87.2747 -15.1616 -92.432 -1139.74 ENERGY: 929900 6463.7988 12419.6830 5067.0786 256.9446 -113296.2512 1228.3682 3.4074 0.0000 35286.8774 -52570.0932 309.1617 -87856.9706 -52389.8425 311.1569 -12464.5572 -327.0351 456507.4888 -1.9068 -1.8003 SMDTITLE: TS CURRENT_POSITION FORCE SMD 930000 -11.2392 -11.0747 1.51452 0 0 -377.724 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 930000 -10601 -96.2124 -200.747 -96.2124 -10823.3 5.43817 -230.788 14.9557 -12767.7 GPRESSURE: 930000 1267.71 -116.305 -102.342 46.5895 1071.06 73.6261 -88.8271 -19.0935 -749.438 PRESSAVG: 930000 721.772 -37.9956 -99.8325 -37.9956 464.748 30.9511 -129.626 38.1442 -1200.75 GPRESSAVG: 930000 723.308 -23.7309 -94.0885 -40.1577 460.698 27.6232 -130.512 44.4824 -1193.2 TIMING: 930000 CPU: 21609.7, 0.0233128/step Wall: 21609.7, 0.0233128/step, 32.8322 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930000 6448.3022 12242.5312 5078.9074 263.8268 -113345.6179 1460.1452 2.8418 0.0000 35131.9949 -52717.0685 307.8047 -87849.0634 -52538.0917 310.6749 -11397.3212 529.7768 455554.0560 -4.7425 -3.0646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 930000 WRITING COORDINATES TO DCD FILE AT STEP 930000 WRITING COORDINATES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART VELOCITIES SMD 930100 -11.2384 -10.8721 1.63276 0 0 -386.009 PRESSURE: 930100 -11235.4 26.5872 -130.241 26.5872 -11757.1 -86.7673 -151.781 -70.5094 -13094.9 GPRESSURE: 930100 618.302 16.8758 -20.4971 2.25971 383.891 -177.755 28.2622 -234.135 -1220.25 PRESSAVG: 930100 624.729 -25.2461 -35.6229 -25.2461 531.617 2.00667 -58.5858 15.0979 -1126.88 GPRESSAVG: 930100 624.503 -31.6477 -41.8741 -16.6259 540.317 0.698698 -54.5567 9.16776 -1130.69 ENERGY: 930100 6319.8500 12254.2351 5011.2037 264.7160 -113208.0114 1176.2619 2.8593 0.0000 35462.8704 -52716.0150 310.7036 -88178.8854 -52527.7605 310.0117 -12029.1015 -72.6840 456495.0926 9.8210 11.3752 SMD 930200 -11.1832 -11.1428 1.19981 0 0 -355.997 PRESSURE: 930200 -12289.3 245.947 -82.8902 245.947 -12584.7 316.839 -105.043 325.436 -13872.1 GPRESSURE: 930200 317.005 -30.5402 46.3695 119.077 -68.5215 168.665 11.4978 310.627 -1775.07 PRESSAVG: 930200 677.035 29.4386 -3.65892 29.4386 373.982 -13.6385 -25.5438 1.20277 -1048.07 GPRESSAVG: 930200 670.125 29.2144 -1.6857 22.0102 386.793 -5.67401 -22.8827 0.449783 -1041.25 ENERGY: 930200 6459.3409 12355.3910 5105.4872 233.8394 -113284.6544 1214.7979 2.8652 0.0000 35231.7510 -52681.1819 308.6787 -87912.9329 -52495.7931 310.1466 -12915.3744 -508.8624 456377.3213 0.9809 5.2227 SMD 930300 -10.6488 -11.2626 1.46753 0 0 -374.668 PRESSURE: 930300 -11175.3 -206.018 -339.244 -206.018 -11907.5 87.0996 -357.569 90.8978 -12624.3 GPRESSURE: 930300 1011.67 -112.943 -106.561 -127.386 615.311 112.828 -102.266 133.156 -369.059 PRESSAVG: 930300 643.077 -50.7081 -88.7906 -50.7081 470.654 -19.3242 -108.404 -13.8494 -1049.15 GPRESSAVG: 930300 657.218 -43.3899 -95.5264 -57.2496 457.179 -33.2324 -110.873 -11.2803 -1051.12 ENERGY: 930300 6382.8163 12283.9544 5090.1662 244.9438 -113565.8182 1454.3127 2.7679 0.0000 35359.2873 -52747.5697 309.7961 -88106.8570 -52565.2751 310.7625 -11902.3568 419.3084 456091.7085 21.5268 21.0913 SMD 930400 -10.8652 -10.9753 1.4387 0 0 -372.734 PRESSURE: 930400 -12014.9 95.0963 -238.914 95.0963 -11983.8 -152.341 -255.499 -155.385 -13505.9 GPRESSURE: 930400 346.362 43.9791 -76.6212 93.7732 216.31 15.3167 -34.8062 -96.4571 -1266.21 PRESSAVG: 930400 653.279 -20.6703 -11.298 -20.6703 425.944 -75.7909 -27.0238 -73.2494 -1176.86 GPRESSAVG: 930400 639.512 -33.0136 -2.92973 -5.20096 419.356 -62.2272 -30.3366 -77.5965 -1173.3 ENERGY: 930400 6357.7384 12269.8101 5110.1555 226.3224 -113188.9513 1080.7081 3.8815 0.0000 35318.8468 -52821.4886 309.4418 -88140.3354 -52634.2145 309.8858 -12501.5178 -234.5130 456282.5052 -32.5442 -38.1430 SMD 930500 -11.0248 -11.1275 1.40663 0 0 -370.576 PRESSURE: 930500 -11388.2 32.4859 -263.926 32.4859 -12310.5 -93.1102 -273.316 -86.4568 -13672.9 GPRESSURE: 930500 1049.11 240.15 -264.989 146.441 268.709 -136.322 -190.621 9.03845 -1108.05 PRESSAVG: 930500 687.633 19.034 19.3222 19.034 423.976 26.8555 5.65919 28.8252 -1109.54 GPRESSAVG: 930500 690.761 30.8034 16.5125 4.98401 431.122 26.2306 -4.45908 33.4533 -1113.45 ENERGY: 930500 6479.0696 12211.2331 5112.4870 255.2695 -113456.9467 1391.6075 2.4083 0.0000 35206.0485 -52798.8234 308.4535 -88004.8719 -52617.4847 309.5061 -12457.2058 69.9226 455640.2252 0.6912 2.8118 SMD 930600 -10.517 -11.0249 1.52895 0 0 -379.143 PRESSURE: 930600 -11780.9 -354.211 -28.6795 -354.211 -11884.4 -206.775 -34.4281 -203.381 -13107.8 GPRESSURE: 930600 648.267 -142.553 130.143 -5.31353 579.1 -202.628 67.0747 -94.4719 -921.924 PRESSAVG: 930600 703.296 -34.2886 -13.5984 -34.2886 596.265 -89.014 -16.5163 -88.423 -1239.77 GPRESSAVG: 930600 700.269 -38.4873 -23.2095 -20.1912 591.943 -94.0091 -0.607469 -84.1761 -1242.5 ENERGY: 930600 6457.1486 12287.7304 5126.5285 264.8419 -113853.9350 1520.7616 3.7360 0.0000 35511.4437 -52681.7444 311.1292 -88193.1881 -52498.4815 310.9400 -12257.7171 101.8140 454498.7991 19.9296 16.5692 SMD 930700 -11.0352 -11.2595 1.142 0 0 -352.328 PRESSURE: 930700 -11590.3 -279.535 -88.2936 -279.535 -11543.3 -91.614 -86.955 -91.8048 -13791.1 GPRESSURE: 930700 289.665 -193.068 49.7053 -88.2329 290.451 25.2159 -53.4625 -195.651 -1725.68 PRESSAVG: 930700 700.049 -137.193 -19.3368 -137.193 482.003 -64.8491 -21.8127 -63.3489 -1235.03 GPRESSAVG: 930700 696.292 -136.593 -4.55634 -144.146 481.923 -56.1903 -24.0986 -69.7434 -1233.25 ENERGY: 930700 6504.4319 12172.3624 5067.7755 241.2445 -113196.0058 1127.2635 3.9655 0.0000 35334.3550 -52744.6075 309.5776 -88078.9625 -52563.1354 311.5032 -12308.2405 -381.8556 456491.0332 -17.6608 -18.3447 SMD 930800 -10.9009 -11.0226 1.30608 0 0 -363.798 PRESSURE: 930800 -11371.8 -125.062 18.0998 -125.062 -11285.5 34.5178 16.8344 29.7735 -12811.6 GPRESSURE: 930800 849.34 -114.728 18.904 -182.456 700.456 -84.6725 94.278 -47.1322 -896.752 PRESSAVG: 930800 586.72 -121.34 34.8236 -121.34 568.047 -110.411 39.9185 -117.215 -1143.3 GPRESSAVG: 930800 597.127 -114.269 27.0654 -126.592 569.237 -118.473 45.643 -116.142 -1142.81 ENERGY: 930800 6435.7467 12260.3723 5095.8046 251.0222 -113224.4780 1177.4277 3.3706 0.0000 35290.2876 -52710.4463 309.1916 -88000.7339 -52529.3236 310.0087 -11822.9349 217.6814 456270.9977 3.8218 7.8523 SMD 930900 -11.4309 -10.9886 1.55987 0 0 -381.5 PRESSURE: 930900 -11825.1 -62.869 -367.68 -62.869 -11777.5 -543.604 -367.739 -544.654 -13868.6 GPRESSURE: 930900 277.628 -135.858 -80.0143 -229.112 383.543 -306.077 -79.1284 -318.046 -1787.52 PRESSAVG: 930900 640.323 5.39353 -69.1503 5.39353 589.107 -44.9124 -70.4119 -47.6328 -1245.4 GPRESSAVG: 930900 635.101 -6.08758 -63.9368 12.7656 593.577 -45.5113 -77.1509 -31.5229 -1252.61 ENERGY: 930900 6515.6703 12294.8341 5118.0657 248.9292 -113454.7614 1176.9731 3.7956 0.0000 35477.7806 -52618.7128 310.8342 -88096.4934 -52432.0858 310.7671 -12490.4312 -375.4511 456076.9684 -5.3221 -7.9783 SMD 931000 -10.5517 -11.352 1.01316 0 0 -343.585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 931000 -11937.1 -95.916 -296.401 -95.916 -12128.4 9.91705 -290.127 8.06258 -13255.1 GPRESSURE: 931000 572.608 111.238 -117.921 -126.449 239.415 -23.5937 -246.371 113.205 -1354.17 PRESSAVG: 931000 599.328 -86.2876 -59.7569 -86.2876 592.334 -127.497 -60.1796 -122.472 -1145.71 GPRESSAVG: 931000 602.412 -89.0203 -48.0113 -81.9259 594.511 -111.664 -62.0134 -141.842 -1145.95 TIMING: 931000 CPU: 21633, 0.0232951/step Wall: 21633, 0.0232951/step, 32.8008 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 931000 6502.9092 12281.3464 5071.5028 246.2657 -113294.4553 1262.0977 2.1112 0.0000 35339.0968 -52589.1255 309.6192 -87928.2223 -52392.2848 311.0266 -12440.2291 -180.7165 456499.1049 15.3177 16.9893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 931000 WRITING COORDINATES TO DCD FILE AT STEP 931000 WRITING COORDINATES TO RESTART FILE AT STEP 931000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 931000 FINISHED WRITING RESTART VELOCITIES SMD 931100 -10.9625 -10.9051 1.62828 0 0 -386.392 PRESSURE: 931100 -11225.9 -351.787 -24.7269 -351.787 -11600.1 25.3536 -33.064 32.7723 -12934 GPRESSURE: 931100 1171.35 -190.175 58.6542 -274.085 784.048 148.737 -100.505 85.723 -946.452 PRESSAVG: 931100 683.158 -94.9754 -61.5245 -94.9754 420.617 -115.254 -66.7886 -111.594 -1089.52 GPRESSAVG: 931100 684.555 -81.4574 -71.4167 -112.137 420.255 -125.105 -67.888 -108.268 -1084.64 ENERGY: 931100 6395.8472 12230.0535 5063.4358 264.5347 -113371.9989 1258.3242 3.0087 0.0000 35660.2010 -52496.5938 312.4325 -88156.7948 -52307.8391 311.2902 -11919.9759 336.3168 455449.7977 4.7512 6.7247 SMD 931200 -10.9119 -11.0957 1.41275 0 0 -371.487 PRESSURE: 931200 -11635.2 -286.847 -307.807 -286.847 -12281.4 73.3501 -310.432 86.4563 -13396.3 GPRESSURE: 931200 340.355 -206.684 -26.0994 -238.073 389.104 181 17.4336 283.227 -1239.27 PRESSAVG: 931200 717.006 1.55857 20.2285 1.55857 491.221 25.5894 14.2452 37.8187 -1198.9 GPRESSAVG: 931200 708.414 -5.4459 18.1803 9.74032 490.135 21.4779 10.4416 47.8275 -1196.77 ENERGY: 931200 6469.4159 12392.6680 5132.6971 260.1638 -113159.1859 1163.5580 1.4374 0.0000 35253.8827 -52485.3630 308.8726 -87739.2458 -52296.2727 311.0055 -12437.6233 -169.9357 456040.4876 3.1079 0.5945 SMD 931300 -10.607 -11.158 1.91151 0 0 -406.21 PRESSURE: 931300 -11537.5 -72.6621 -76.9588 -72.6621 -12422.2 -121.428 -80.9994 -97.5476 -13145.9 GPRESSURE: 931300 393.021 -129.01 143.428 -74.6478 479.561 258.185 245.753 73.2861 -999.35 PRESSAVG: 931300 580.564 -8.99028 -105.489 -8.99028 507.838 -66.3536 -106.104 -51.7597 -1028.79 GPRESSAVG: 931300 583.517 -8.0405 -105.335 -18.7868 504.027 -57.1939 -87.0701 -69.5306 -1031.28 ENERGY: 931300 6509.4697 12314.6269 5066.9004 252.5770 -113005.6563 1011.1738 2.6138 0.0000 35304.0916 -52544.2030 309.3125 -87848.2946 -52352.3057 311.5532 -12368.5604 -42.2559 455507.5524 19.8700 18.7547 SMD 931400 -11.2549 -11.175 1.13361 0 0 -352.231 PRESSURE: 931400 -11599.9 -176.38 -170.131 -176.38 -11356.1 389.895 -172.333 407.824 -13436.4 GPRESSURE: 931400 660.027 -99.2574 -122.378 -155.459 797.635 249.312 -172.161 376.99 -1450.59 PRESSAVG: 931400 589.596 -20.0203 41.6074 -20.0203 561.783 80.0258 40.7586 98.1176 -1104.08 GPRESSAVG: 931400 587.833 -19.1411 38.3981 -21.6917 560.412 71.4085 39.6406 115.645 -1102.32 ENERGY: 931400 6532.8840 12219.2876 5102.7298 256.9360 -113236.8381 1112.8227 3.6000 0.0000 35480.1805 -52528.3975 310.8553 -88008.5780 -52341.2394 311.1153 -12130.7935 2.3561 455183.1622 15.7645 15.3078 SMD 931500 -11.0171 -11.0172 1.5787 0 0 -383.225 PRESSURE: 931500 -11088.8 -553.554 199.819 -553.554 -11327.8 314.59 193.902 330.372 -12813.4 GPRESSURE: 931500 1090.03 -287.707 72.0195 -176.451 993.224 -22.9544 9.23894 -21.0807 -859.571 PRESSAVG: 931500 529.256 -103.113 -51.2565 -103.113 584.354 -3.468 -52.4148 16.81 -1141.58 GPRESSAVG: 931500 535.627 -113.986 -38.7865 -94.0303 582.215 -10.3196 -72.3977 0.783249 -1145.59 ENERGY: 931500 6379.0231 12323.5677 5101.0384 263.2156 -113304.8220 1301.6733 3.8080 0.0000 35419.7159 -52512.7800 310.3255 -87932.4959 -52329.0711 310.8503 -11743.3103 407.8946 455087.9125 -9.3250 -9.2480 SMD 931600 -11.0267 -10.9223 1.08354 0 0 -348.892 PRESSURE: 931600 -11312.2 -228.027 380.286 -228.027 -11801.8 -75.1985 380.108 -61.1179 -13618.3 GPRESSURE: 931600 572.982 -0.553418 340.954 -128.26 454.202 142.923 157.044 51.7535 -1472.82 PRESSAVG: 931600 665.859 -182.628 48.7039 -182.628 542.175 46.0927 48.6206 60.0009 -1177.15 GPRESSAVG: 931600 665.405 -173.565 44.2573 -179.761 550.869 65.2296 58.7796 66.6905 -1175.57 ENERGY: 931600 6476.3922 12328.1100 5066.4771 246.6658 -113387.2136 1193.9301 3.3152 0.0000 35481.4613 -52590.8618 310.8665 -88072.3231 -52399.8709 310.9913 -12244.1160 -148.5443 456321.2399 10.2929 13.5689 SMD 931700 -10.9098 -11.2353 1.43041 0 0 -373.061 PRESSURE: 931700 -11954.5 -436.938 86.6308 -436.938 -11449.3 -430.352 83.2705 -412.777 -12952.6 GPRESSURE: 931700 282.042 -249.349 94.1128 -313.65 670.111 -183.001 -61.7803 -227.317 -943.539 PRESSAVG: 931700 673.76 -167.047 108.479 -167.047 571.159 8.08577 105.671 23.2345 -1169.58 GPRESSAVG: 931700 672.2 -167.534 99.1228 -168.393 564.911 1.45841 107.879 31.064 -1164.88 ENERGY: 931700 6346.2122 12211.7854 5147.4750 254.3714 -113018.8090 914.4468 4.2492 0.0000 35600.4671 -52539.8019 311.9092 -88140.2690 -52345.0831 311.2658 -12118.7993 2.8714 456926.5061 25.1128 24.0762 SMD 931800 -10.7969 -11.2674 1.22478 0 0 -358.844 PRESSURE: 931800 -11592.3 -281.603 -16.4953 -281.603 -11600.5 -299.108 -29.6494 -293.4 -12706.6 GPRESSURE: 931800 744.976 -184.082 178.974 -215.575 592.713 -85.2461 -45.9593 -96.4948 -880.225 PRESSAVG: 931800 666.438 -158.234 37.8909 -158.234 484.399 -93.0084 31.0229 -81.6686 -1170.37 GPRESSAVG: 931800 669.161 -162.527 42.8423 -148.465 485.208 -95.0613 30.3037 -77.5424 -1165.05 ENERGY: 931800 6503.0417 12278.8577 5153.1558 253.3059 -113302.7323 1280.8887 5.1167 0.0000 35369.8751 -52458.4907 309.8888 -87828.3658 -52270.5281 311.4435 -11966.4847 152.4879 456013.9178 -6.5120 -3.5613 SMD 931900 -11.0114 -11.2573 1.28915 0 0 -363.386 PRESSURE: 931900 -11723.9 88.8206 81.4968 88.8206 -12050.2 -8.28853 64.9006 -4.48716 -13785.3 GPRESSURE: 931900 511.606 269.121 182.141 104.135 391 -10.2753 113.47 -114.389 -1539.54 PRESSAVG: 931900 615.822 -145.554 39.5134 -145.554 482.783 -9.04113 27.6029 -4.84693 -1228.04 GPRESSAVG: 931900 612.391 -127.558 46.5942 -159.961 485.341 -4.60211 39.1863 -11.824 -1231.57 ENERGY: 931900 6495.3872 12188.3243 5073.3452 253.0378 -113247.8269 1144.4815 5.1716 0.0000 35553.9072 -52534.1721 311.5012 -88088.0793 -52346.6209 310.9909 -12519.7931 -212.3103 455676.1399 -43.1452 -44.6116 SMD 932000 -10.4721 -11.0131 1.55999 0 0 -382.273 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 932000 -11494.7 -415.503 309.438 -415.503 -11878.6 387.049 300.858 392.32 -13279.8 GPRESSURE: 932000 695.796 -269.234 224.435 -454.828 744.477 189.228 98.4701 255.979 -1233.86 PRESSAVG: 932000 630.365 -121.04 67.464 -121.04 492.713 -5.28345 56.1823 -2.86568 -1140.69 GPRESSAVG: 932000 633.117 -131.18 62.8702 -119.843 496.493 -7.94409 51.1743 -10.285 -1152.78 TIMING: 932000 CPU: 21656.3, 0.0233007/step Wall: 21656.3, 0.0233007/step, 32.8022 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 932000 6455.1112 12263.1522 5087.2923 241.3095 -113170.2717 1019.5771 4.8491 0.0000 35487.2764 -52611.7039 310.9174 -88098.9803 -52424.1913 310.6043 -12217.6938 68.8040 455490.6876 -5.8722 -7.7248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 932000 WRITING COORDINATES TO DCD FILE AT STEP 932000 WRITING COORDINATES TO RESTART FILE AT STEP 932000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 932000 FINISHED WRITING RESTART VELOCITIES SMD 932100 -10.6103 -11.209 1.59077 0 0 -384.481 PRESSURE: 932100 -11905.8 -360.688 49.4192 -360.688 -11791.8 7.04184 36.0023 9.82757 -13688 GPRESSURE: 932100 432.574 -309.975 -4.96303 -140.471 410.314 -71.2283 -67.2127 -129.487 -1648.14 PRESSAVG: 932100 715.495 -167.468 34.0822 -167.468 535.535 -56.9353 23.5231 -52.8459 -1206.54 GPRESSAVG: 932100 711.744 -164.277 26.9542 -156.266 534.181 -59.5444 11.2284 -44.9237 -1195.4 ENERGY: 932100 6532.3240 12278.3538 5138.3646 256.4424 -113365.2375 1170.0936 3.5112 0.0000 35361.8995 -52624.2482 309.8190 -87986.1477 -52441.4582 311.6688 -12461.8439 -268.4187 456372.7310 14.8309 16.8414 SMD 932200 -10.9173 -11.1164 1.52959 0 0 -380.3 PRESSURE: 932200 -11489.5 -207.003 -113.732 -207.003 -11213.2 86.3756 -120.847 98.5501 -13635.3 GPRESSURE: 932200 1059.55 -104.198 -62.5815 -125.654 900.592 -8.25574 -110.849 24.8719 -1346.27 PRESSAVG: 932200 698.695 -171.942 -85.798 -171.942 533.079 38.0278 -95.6395 46.0229 -1251.54 GPRESSAVG: 932200 704.173 -177.551 -85.1865 -170.024 532.111 44.5918 -84.8736 43.639 -1252.79 ENERGY: 932200 6479.2424 12250.5888 5074.0741 234.8213 -113181.4374 1190.5320 4.5379 0.0000 35328.7078 -52618.9331 309.5282 -87947.6410 -52438.4283 310.2899 -12112.6644 204.6232 455914.7057 -6.5895 -5.5016 LDB: ============= START OF LOAD BALANCING ============== 21705.3 LDB: ============== END OF LOAD BALANCING =============== 21705.3 SMD 932300 -10.7671 -10.7136 1.76209 0 0 -396.523 PRESSURE: 932300 -11595.2 -468.963 -243.436 -468.963 -11258.6 311.95 -253.857 326.026 -13468 GPRESSURE: 932300 826.427 -247.697 -227.171 -368.168 641.053 40.6464 -182.888 147.447 -995.012 PRESSAVG: 932300 714.641 -84.1265 -57.9053 -84.1265 574.812 15.1223 -67.5118 27.9954 -1297.71 GPRESSAVG: 932300 715.177 -86.9332 -57.4543 -87.8459 559.552 12.6359 -73.6298 29.9745 -1299.88 ENERGY: 932300 6494.4514 12291.9060 5121.3084 261.9706 -113173.0173 1202.4714 3.7672 0.0000 35063.4370 -52733.7053 307.2040 -87797.1424 -52549.5708 310.0858 -12107.2958 157.4892 455688.0590 -2.7527 -8.3846 LDB: ============= START OF LOAD BALANCING ============== 21707.7 LDB: TIME 21707.7 LOAD: AVG 1.5455 MAX 1.58341 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26063 LDB: TIME 21707.7 LOAD: AVG 1.5455 MAX 1.58341 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26063 LDB: ============== END OF LOAD BALANCING =============== 21707.7 SMD 932400 -11.015 -11.3425 1.2284 0 0 -359.512 PRESSURE: 932400 -11504.5 30.4082 126.901 30.4082 -11655.6 100.312 118.987 108.583 -13852.9 GPRESSURE: 932400 725.732 113.481 31.6861 76.0659 550.224 135.365 125.678 98.5654 -1521.73 PRESSAVG: 932400 715.332 -93.3644 -167.084 -93.3644 532.877 -47.808 -175.65 -33.3272 -1258.76 GPRESSAVG: 932400 702.208 -85.4393 -153.983 -98.6729 543.42 -47.6471 -174.455 -42.6747 -1259.16 ENERGY: 932400 6397.2109 12257.9619 5174.8989 247.2273 -113016.9298 942.5906 5.6336 0.0000 35224.6559 -52766.7507 308.6165 -87991.4065 -52576.8944 309.2996 -12337.6564 -81.9245 455747.8662 -3.5181 -4.5116 SMD 932500 -10.7585 -11.2789 1.42971 0 0 -373.569 PRESSURE: 932500 -11185.8 -17.4602 48.38 -17.4602 -11271.6 -173.051 38.8807 -159.295 -13069.9 GPRESSURE: 932500 870.172 50.1737 245.409 14.871 846.628 -297.374 13.2406 44.9276 -864.911 PRESSAVG: 932500 637.117 -98.1834 -70.7209 -98.1834 564.875 -45.8465 -81.0484 -32.0512 -1144.68 GPRESSAVG: 932500 644.88 -102.423 -77.6915 -98.1421 558.263 -44.9054 -80.7703 -23.3926 -1144.8 ENERGY: 932500 6303.7171 12320.1956 5104.9600 243.5061 -113544.5055 1401.2549 7.4298 0.0000 35288.7646 -52874.6776 309.1782 -88163.4421 -52689.6134 310.1135 -11842.4303 283.9630 454825.2804 19.1035 19.4473 SMD 932600 -10.8193 -11.3037 1.39901 0 0 -371.505 PRESSURE: 932600 -11689.6 -93.6224 -154.296 -93.6224 -11824.6 -168.537 -165.972 -165.277 -13861.5 GPRESSURE: 932600 506.151 -87.9323 -157.53 -98.66 421.086 -83.9445 -1.83829 -21.7433 -1461.17 PRESSAVG: 932600 661.698 -51.2423 -73.6156 -51.2423 602.425 -15.8328 -80.857 -9.59109 -1215.12 GPRESSAVG: 932600 660.163 -46.9306 -69.3548 -50.7822 603.304 -21.345 -89.4682 -5.52899 -1213.92 ENERGY: 932600 6517.5965 12185.4247 5111.5794 258.6755 -113502.7587 1195.3625 4.3940 0.0000 35367.5051 -52862.2210 309.8681 -88229.7261 -52676.1798 310.0953 -12458.5723 -177.9785 456382.1116 16.3342 16.5152 SMD 932700 -11.0392 -11.5154 1.00632 0 0 -344.291 PRESSURE: 932700 -11373.4 186.868 -170.962 186.868 -11372 96.5717 -182.998 102.024 -13106.6 GPRESSURE: 932700 620.849 71.0591 -107.841 -23.3686 534.59 346.858 -134.274 151.183 -1236.67 PRESSAVG: 932700 570.022 -106.29 -68.7926 -106.29 623.904 -38.5027 -79.9657 -38.0656 -1237.63 GPRESSAVG: 932700 570.708 -115.783 -69.8141 -118.472 626.281 -31.1491 -68.9889 -40.7855 -1236.95 ENERGY: 932700 6336.4273 12089.2328 5066.7844 247.0309 -113094.9384 1107.3471 3.1938 0.0000 35344.6349 -52900.2872 309.6677 -88244.9221 -52712.4152 309.2815 -11950.6846 -27.0780 457149.2729 -14.5691 -13.3217 SMD 932800 -10.7401 -11.2422 1.33606 0 0 -367.27 PRESSURE: 932800 -11038.4 -149.057 -224.326 -149.057 -10822.5 -157.069 -238.339 -149.103 -12722.9 GPRESSURE: 932800 931.478 -226.546 -3.30561 -95.1292 885.65 37.2744 -100.13 -121.494 -793.407 PRESSAVG: 932800 483.408 -59.6308 -131.791 -59.6308 727.847 58.9752 -147.436 67.3962 -1205.97 GPRESSAVG: 932800 487.581 -56.2388 -134.968 -46.475 723.045 57.1331 -149.469 54.3687 -1207.29 ENERGY: 932800 6393.2023 12303.0835 5143.8666 247.6926 -113539.8152 1299.6897 4.4560 0.0000 35234.4397 -52913.3848 308.7022 -88147.8245 -52729.2657 309.2406 -11527.9534 341.2403 455115.7409 1.7620 1.1115 SMD 932900 -11.0466 -11.4598 1.07425 0 0 -349.149 PRESSURE: 932900 -11971.8 141.087 -396.972 141.087 -11947.6 -58.7968 -410.563 -55.788 -13800.3 GPRESSURE: 932900 242.749 32.1615 -281.217 65.0021 362.801 -65.9027 -173.213 -10.5836 -1701.24 PRESSAVG: 932900 563.184 -74.7422 -174.142 -74.7422 766.647 -72.5858 -190.084 -64.115 -1305.28 GPRESSAVG: 932900 567.248 -67.1851 -170.016 -74.9878 772.669 -75.9467 -198.781 -52.1371 -1300.47 ENERGY: 932900 6542.3890 12250.5304 5139.2757 273.5307 -113465.2724 1141.1326 2.2372 0.0000 35237.0257 -52879.1511 308.7249 -88116.1768 -52696.8072 309.7619 -12573.2296 -365.2311 456435.2635 8.1848 13.1480 SMD 933000 -11.073 -11.0865 1.37528 0 0 -370.134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 933000 -11304.5 149.491 -106.266 149.491 -11473.2 168.887 -114.269 175.245 -13132.5 GPRESSURE: 933000 967.509 -160.081 -200.856 -6.49365 615.903 50.9339 -101.202 45.1008 -1019.59 PRESSAVG: 933000 505.152 -24.5489 -125.15 -24.5489 700.735 2.77565 -136.074 5.9548 -1182.25 GPRESSAVG: 933000 495.653 -28.9917 -128.676 -31.629 705.848 10.2173 -137.813 -6.49068 -1177.87 TIMING: 933000 CPU: 21679.5, 0.0232106/step Wall: 21679.5, 0.0232106/step, 32.6689 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 933000 6468.8638 12292.7336 5114.5679 260.9719 -113452.3959 1207.0324 1.7211 0.0000 35150.2648 -52956.2404 307.9648 -88106.5053 -52771.6015 309.2262 -11970.0820 187.9395 456948.4158 7.8791 7.8766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 933000 WRITING COORDINATES TO DCD FILE AT STEP 933000 WRITING COORDINATES TO RESTART FILE AT STEP 933000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 933000 FINISHED WRITING RESTART VELOCITIES SMD 933100 -11.2293 -10.9659 0.901125 0 0 -337.26 PRESSURE: 933100 -11702.6 103.1 84.5558 103.1 -12094.6 29.2194 83.3314 29.0824 -13221.3 GPRESSURE: 933100 801.509 27.6136 -47.8585 103.225 390.883 -41.8829 -173.908 43.5533 -938.345 PRESSAVG: 933100 713.38 -10.0105 -87.928 -10.0105 518.413 98.7716 -96.0736 99.794 -1202.74 GPRESSAVG: 933100 722.708 -21.3918 -95.9975 0.356945 509.702 89.5737 -86.0135 102.44 -1206.11 ENERGY: 933100 6402.3568 12194.2234 5051.5818 233.7347 -113278.6036 1168.2541 1.9461 0.0000 35284.0083 -52942.4983 309.1365 -88226.5066 -52752.9681 309.2741 -12339.5121 84.6825 456535.3998 9.6844 8.7679 SMD 933200 -11.0738 -10.6818 1.44751 0 0 -375.291 PRESSURE: 933200 -12126.6 261.335 -10.6358 261.335 -12111.4 -154.148 -17.3141 -153.305 -13235.4 GPRESSURE: 933200 256.33 56.8954 117.983 239.615 432.864 -129.375 -185.99 -49.0463 -1123.44 PRESSAVG: 933200 654.434 30.6365 -105.078 30.6365 546.405 -9.66029 -109.707 -7.52893 -1123.59 GPRESSAVG: 933200 654.03 53.6898 -97.8246 25.8291 550.174 -12.5746 -113.602 10.2637 -1132.46 ENERGY: 933200 6437.7023 12349.4288 5031.3537 238.9512 -113457.2114 1111.9299 2.1555 0.0000 35296.2484 -52989.4416 309.2438 -88285.6900 -52803.0676 309.3979 -12491.1227 -144.7495 456348.3093 25.7491 23.9154 SMD 933300 -11.2531 -10.8043 1.27036 0 0 -363.053 PRESSURE: 933300 -11672 28.9456 -254.428 28.9456 -11393.8 -236.658 -262.296 -230.796 -12716.6 GPRESSURE: 933300 737.107 91.6085 -205.425 -172.498 760.1 -157.409 -127.63 -133.041 -583.827 PRESSAVG: 933300 547.227 -69.3545 -82.5313 -69.3545 605.976 -3.12069 -87.7696 0.0763271 -1111.56 GPRESSAVG: 933300 538.318 -72.3483 -80.4996 -79.4215 601.718 -5.31456 -83.1162 -9.40301 -1099.67 ENERGY: 933300 6402.6693 12218.6978 5086.7847 236.8536 -113428.0517 1140.2042 0.8940 0.0000 35295.4501 -53046.4980 309.2368 -88341.9481 -52852.9183 308.7589 -11927.4825 304.4601 457709.5730 13.8811 13.4547 SMD 933400 -11.4708 -10.99 1.46916 0 0 -376.934 PRESSURE: 933400 -11992.4 265.878 94.1923 265.878 -11372 141.608 84.7607 149.834 -13390.6 GPRESSURE: 933400 224.866 75.1134 159.39 14.2077 793.716 -38.7369 41.7145 146.839 -1405.24 PRESSAVG: 933400 557.339 -13.9439 -59.8957 -13.9439 661.072 -42.9288 -69.8167 -32.5824 -1173.23 GPRESSAVG: 933400 564.057 -27.9212 -61.1493 -5.74227 662.904 -33.5337 -84.6243 -26.2818 -1174.02 ENERGY: 933400 6390.3522 12225.4787 5124.0032 240.5804 -113376.4079 1214.8212 0.7610 0.0000 35159.2920 -53021.1191 308.0438 -88180.4111 -52836.0385 308.8217 -12251.6811 -128.8876 456454.0473 15.0616 17.6487 SMD 933500 -11.3573 -10.6122 1.32782 0 0 -367.184 PRESSURE: 933500 -12019.9 501.519 -120.43 501.519 -11469.9 397.105 -117.607 394.762 -13531.7 GPRESSURE: 933500 375.107 218.872 -104.778 169.604 726.832 60.8938 -47.6861 47.6149 -1376.22 PRESSAVG: 933500 462.996 139.938 -94.274 139.938 751.447 65.4257 -97.2073 70.6812 -1214.83 GPRESSAVG: 933500 463.398 140.033 -94.8307 136.117 745.923 58.0182 -89.3215 72.2719 -1219.98 ENERGY: 933500 6390.5599 12300.4024 5072.2868 253.4261 -113545.9588 1282.3332 0.5543 0.0000 35215.9624 -53030.4337 308.5404 -88246.3961 -52845.9737 308.8571 -12340.4877 -91.4275 456270.6390 -0.1278 -3.5517 SMD 933600 -11.4376 -10.6852 1.33556 0 0 -367.791 PRESSURE: 933600 -11913.3 66.424 -149.476 66.424 -11420.5 24.344 -159.415 23.7489 -13147.7 GPRESSURE: 933600 538.607 -47.9207 -17.2578 -80.6936 632.889 107.141 -142.408 49.7506 -1157.27 PRESSAVG: 933600 651.954 83.2316 -47.9392 83.2316 714.234 91.2338 -55.5572 90.228 -1309.03 GPRESSAVG: 933600 644.691 88.288 -46.9408 87.9443 724.121 98.4272 -46.9119 67.8547 -1309.61 ENERGY: 933600 6362.1591 12277.1866 5097.1250 250.9056 -113625.9684 1320.8254 1.5758 0.0000 35204.2546 -53111.9361 308.4378 -88316.1908 -52925.5606 309.8585 -12160.5141 4.7412 455541.6529 19.0512 19.7346 SMD 933700 -10.9492 -10.9767 1.23269 0 0 -360.713 PRESSURE: 933700 -12106.3 -16.5864 17.1388 -16.5864 -11776.5 68.2171 18.539 63.1285 -13976.8 GPRESSURE: 933700 299.779 -206.926 -55.6247 -64.3421 496.244 16.4963 5.9814 -83.7765 -1943.02 PRESSAVG: 933700 554.653 71.7193 -130.638 71.7193 694.751 11.397 -135.763 8.4632 -1253.76 GPRESSAVG: 933700 563.655 76.2772 -139.645 70.9707 693.278 15.0288 -131.993 22.5856 -1250.85 ENERGY: 933700 6410.3583 12309.4011 5076.5879 257.4939 -113381.4479 1131.3774 1.5306 0.0000 35122.9264 -53071.7723 307.7252 -88194.6988 -52887.4243 308.9110 -12619.8771 -382.3310 456382.5923 -1.4511 2.0262 SMD 933800 -10.8843 -10.954 1.51786 0 0 -380.596 PRESSURE: 933800 -11202.3 -0.48212 -129.687 -0.48212 -11512.6 -97.4744 -122.521 -101.72 -12547.3 GPRESSURE: 933800 969.893 33.2898 -136.864 87.1077 759.751 -183.152 103.761 -166.179 -716.053 PRESSAVG: 933800 593.165 23.3482 -55.2722 23.3482 634.937 40.9792 -47.2505 30.7189 -1282.02 GPRESSAVG: 933800 581.148 15.2405 -48.8388 21.5906 635.325 33.5017 -54.6655 29.9731 -1279.06 ENERGY: 933800 6329.6611 12185.8011 5104.8484 254.2672 -113316.5430 1173.3903 1.4550 0.0000 35243.9574 -53023.1626 308.7856 -88267.1200 -52834.1547 308.5215 -11754.0672 337.8636 456095.9749 -17.9727 -20.8616 SMD 933900 -11.2812 -10.8912 1.76592 0 0 -397.9 PRESSURE: 933900 -11619 -204.491 -111.768 -204.491 -11423.1 -432.162 -106.937 -438.184 -13448.8 GPRESSURE: 933900 666.057 181.587 -141.982 33.7929 637.873 -240.918 182.516 -197.017 -1291.78 PRESSAVG: 933900 475.212 22.4521 -70.9245 22.4521 571.461 -11.8874 -63.0752 -17.1978 -1078.11 GPRESSAVG: 933900 475.54 20.0518 -65.5931 23.2335 570.645 -6.9496 -59.6562 -18.2209 -1080.73 ENERGY: 933900 6400.9135 12250.0702 5121.2141 247.8097 -113561.7041 1282.8971 2.7265 0.0000 35276.6148 -52979.4581 309.0718 -88256.0729 -52798.6738 309.2418 -12163.6183 4.0512 455911.4968 -10.4783 -11.5142 SMD 934000 -11.5698 -11.111 1.86043 0 0 -404.537 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 934000 -12027.4 -133.928 3.86642 -133.928 -11869 221.842 4.87425 225.246 -13151.8 GPRESSURE: 934000 192.628 -82.8901 -114.523 26.7665 434.979 154.441 48.3472 128.769 -1221.62 PRESSAVG: 934000 569.538 19.7592 -26.002 19.7592 669.96 -10.2633 -23.8549 -13.4499 -1225.27 GPRESSAVG: 934000 574.867 29.471 -41.1194 24.7709 670.015 -16.3854 -34.5987 -20.1316 -1225.29 TIMING: 934000 CPU: 21702.7, 0.0231905/step Wall: 21702.7, 0.0231905/step, 32.6342 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 934000 6370.6335 12167.7059 5112.7617 248.4211 -113292.9951 1225.8738 2.5157 0.0000 35203.3153 -52961.7682 308.4296 -88165.0835 -52784.9352 309.4356 -12349.4303 -198.0038 457240.6558 4.7413 6.5310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 934000 WRITING COORDINATES TO DCD FILE AT STEP 934000 WRITING COORDINATES TO RESTART FILE AT STEP 934000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 934000 FINISHED WRITING RESTART VELOCITIES SMD 934100 -10.7849 -11.1665 1.449 0 0 -376.021 PRESSURE: 934100 -11795.6 477.467 -67.0111 477.467 -11168.9 -103.232 -67.4582 -91.5314 -13372.3 GPRESSURE: 934100 497.101 221.508 14.9142 182.153 1035.29 -132.923 -45.5262 2.5789 -1292.75 PRESSAVG: 934100 520.554 35.3832 -79.5121 35.3832 659.614 1.05261 -79.7608 11.8919 -1144.4 GPRESSAVG: 934100 513.466 33.8802 -68.2867 24.0444 654.976 7.98477 -75.5436 12.9302 -1141.24 ENERGY: 934100 6359.1617 12181.1236 5101.8324 260.4849 -113520.1094 1267.7301 5.6968 0.0000 35371.2028 -52972.8771 309.9005 -88344.0799 -52784.9079 308.7040 -12112.2825 79.8792 457005.8909 11.9231 9.0671 SMD 934200 -11.063 -11.0484 1.54813 0 0 -382.977 PRESSURE: 934200 -11499.5 -9.61909 -230.793 -9.61909 -11368 -29.3333 -237.425 -3.52167 -13348.3 GPRESSURE: 934200 708.879 -114.389 -67.9317 59.2779 648.761 -38.0899 -178.152 209.609 -1182.24 PRESSAVG: 934200 508.77 34.5788 -59.4604 34.5788 589.643 -9.47622 -61.0715 8.72088 -1166.82 GPRESSAVG: 934200 518.229 34.4179 -56.2329 44.9873 591.415 -12.4865 -59.6661 19.668 -1177.99 ENERGY: 934200 6416.1436 12264.1082 5026.3358 249.8785 -113593.8002 1414.6901 3.8605 0.0000 35291.1800 -52927.6033 309.1994 -88218.7833 -52736.6914 309.5111 -12071.9166 58.4678 457402.3208 -22.8022 -22.7835 SMD 934300 -10.8888 -11.1055 1.52895 0 0 -381.714 PRESSURE: 934300 -12260.8 400.842 246.843 400.842 -11510.1 -29.0058 236.089 -11.7781 -13580 GPRESSURE: 934300 84.9429 342.313 365.715 305.33 344.15 76.8616 262.559 70.8639 -1278.66 PRESSAVG: 934300 551.008 105.971 -31.5736 105.971 702.272 -27.5519 -36.1255 -5.38847 -1204.2 GPRESSAVG: 934300 556.474 103.909 -45.1067 101.033 698.475 -16.7998 -35.0804 -10.1486 -1198.52 ENERGY: 934300 6376.4959 12265.0544 5125.9535 252.1420 -113362.2923 1158.4426 1.1019 0.0000 35187.5839 -52995.5180 308.2917 -88183.1019 -52807.0702 309.3857 -12450.2915 -283.1892 457903.2365 16.3586 18.8106 SMD 934400 -10.9228 -11.0362 1.35125 0 0 -369.438 PRESSURE: 934400 -12111 -69.7108 262.159 -69.7108 -11797.3 140.159 257.716 150.28 -13254.6 GPRESSURE: 934400 275.443 23.3202 376.056 -11.3163 290.983 120.016 251.081 238.3 -1307.55 PRESSAVG: 934400 533.652 96.8348 65.7653 96.8348 623.373 5.20234 60.0637 20.5447 -1146.85 GPRESSAVG: 934400 528.531 99.478 79.6793 108.614 635.236 0.90819 59.9075 14.383 -1151.16 ENERGY: 934400 6391.5328 12225.4239 5096.7083 262.7700 -113561.0783 1364.6181 0.8380 0.0000 35267.3199 -52951.8674 308.9903 -88219.1872 -52763.3675 309.1019 -12387.6262 -247.0404 457531.5479 3.3902 4.2014 SMD 934500 -10.9122 -10.9746 1.52126 0 0 -381.319 PRESSURE: 934500 -11880.5 255.672 388.616 255.672 -11649.6 -73.7016 384.283 -64.7676 -12710.5 GPRESSURE: 934500 494.27 3.60259 272.1 127.512 528.622 19.2549 297.358 7.39009 -750 PRESSAVG: 934500 482.798 116.906 62.0896 116.906 668.79 60.3346 56.7237 66.7126 -1152.56 GPRESSAVG: 934500 476.452 109.976 47.408 111.362 668.942 51.8883 54.9869 64.7344 -1153.83 ENERGY: 934500 6304.2741 12277.3778 5069.2556 244.7503 -113395.0583 1117.4004 0.9015 0.0000 35402.5387 -52978.5598 310.1750 -88381.0985 -52787.9612 309.8865 -12080.1765 90.9642 457679.4183 -0.3226 -2.8134 SMD 934600 -11.0434 -11.1219 1.15407 0 0 -355.876 PRESSURE: 934600 -11849.4 382.92 245.624 382.92 -11497.7 -122.038 230.356 -120.221 -12716.7 GPRESSURE: 934600 574.665 160.843 196.001 200.534 860.062 -134.119 70.5017 -42.7218 -581.665 PRESSAVG: 934600 473.445 76.5296 14.5483 76.5296 512.071 0.024217 5.43848 8.45474 -1045.29 GPRESSAVG: 934600 484.555 86.701 28.8376 76.4304 506.9 -2.06682 -4.81755 20.5774 -1038.57 ENERGY: 934600 6411.5420 12203.3333 5128.9162 260.5850 -113723.4809 1495.3856 2.3227 0.0000 35189.7254 -53031.6707 308.3105 -88221.3960 -52848.7874 310.0047 -12021.2823 284.3536 456084.6831 -19.9241 -15.7045 SMD 934700 -10.9559 -11.3573 1.7373 0 0 -396.468 PRESSURE: 934700 -11710 85.6695 132.524 85.6695 -11591.9 338.579 124.157 335.786 -13284.6 GPRESSURE: 934700 333.722 -85.3266 156.595 77.9308 696.638 168.649 248.961 192.032 -937.978 PRESSAVG: 934700 543.932 34.9086 11.4714 34.9086 629.789 -40.7057 3.68169 -42.8225 -1161.51 GPRESSAVG: 934700 534 24.9222 2.98596 32.1231 630.851 -34.3843 21.7687 -54.0408 -1164.2 ENERGY: 934700 6414.6717 12210.8577 5089.3835 248.3144 -113601.6088 1268.5314 4.2408 0.0000 35409.4540 -52956.1553 310.2356 -88365.6093 -52773.6012 310.3648 -12195.4952 30.7938 456505.9164 4.0716 0.2165 SMD 934800 -11.1966 -10.9155 1.58516 0 0 -385.967 PRESSURE: 934800 -10833.5 -156.593 -144.149 -156.593 -11478.4 -350.905 -145.484 -356.33 -13534.4 GPRESSURE: 934800 1075.35 -58.7405 -98.7632 -49.2669 681.922 -236.641 -84.4018 -172.644 -1086.86 PRESSAVG: 934800 607.2 11.6208 58.1131 11.6208 467.241 11.4054 48.5225 8.81162 -1161.37 GPRESSAVG: 934800 606.828 18.6954 60.2205 7.75382 464.379 8.83137 38.638 25.4979 -1163.41 ENERGY: 934800 6461.5698 12229.1365 5119.0939 264.1557 -113488.8195 1282.8159 5.2127 0.0000 35220.0860 -52906.7490 308.5765 -88126.8350 -52725.1005 310.1226 -11948.7634 223.4696 456977.5048 -28.9748 -30.7359 SMD 934900 -10.9026 -11.1625 1.63559 0 0 -389.541 PRESSURE: 934900 -11351.6 82.2505 -134.08 82.2505 -11606.7 -5.28226 -133.685 -13.1241 -13480.7 GPRESSURE: 934900 566.73 95.2364 -50.2491 117.687 468.746 -97.2459 -27.2328 -98.6748 -1186.01 PRESSAVG: 934900 777.726 -43.1865 -98.8907 -43.1865 422.733 -27.5563 -101.172 -31.0589 -1254.88 GPRESSAVG: 934900 787.623 -49.8034 -95.2165 -22.4787 425.169 -24.4453 -96.588 -38.1268 -1249.81 ENERGY: 934900 6326.8396 12298.0677 5067.2291 271.3803 -113625.3682 1390.0776 5.8285 0.0000 35354.7510 -52911.1946 309.7563 -88265.9456 -52715.5962 309.7085 -12146.3102 -50.1786 457459.9330 -18.1420 -12.3402 SMD 935000 -11.3973 -10.9011 1.81615 0 0 -402.155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 935000 -11296.5 -292.805 -296.249 -292.805 -12357.7 -218.609 -293.069 -210.844 -13646.8 GPRESSURE: 935000 589.035 -107.395 -41.0965 -107.917 385.421 -186.941 -176.918 -125.279 -1443.05 PRESSAVG: 935000 706.554 53.1711 -32.3033 53.1711 461.38 85.1736 -31.8575 85.5552 -1221.75 GPRESSAVG: 935000 703.2 52.4768 -32.5074 32.8876 465.235 93.2126 -35.9556 78.7959 -1226.19 TIMING: 935000 CPU: 21725.9, 0.0231855/step Wall: 21725.9, 0.0231855/step, 32.6207 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 935000 6477.9222 12217.2948 5115.0977 228.0218 -113794.3126 1350.0808 4.1285 0.0000 35460.8090 -52940.9578 310.6856 -88401.7668 -52749.5479 310.3229 -12433.6543 -156.1971 457509.6714 -17.9378 -19.2502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 935000 WRITING COORDINATES TO DCD FILE AT STEP 935000 WRITING COORDINATES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART VELOCITIES SMD 935100 -12.2149 -10.338 1.80499 0 0 -401.449 PRESSURE: 935100 -10893.4 3.47997 -187.524 3.47997 -11877.6 -125.122 -172.646 -114.517 -13222.8 GPRESSURE: 935100 1216.45 7.77235 -191.445 113.479 537.884 -137.08 -96.5367 -82.7576 -821.178 PRESSAVG: 935100 869.486 -28.6949 -18.8145 -28.6949 293.187 81.4472 -7.48009 90.5761 -1173.81 GPRESSAVG: 935100 866.583 -22.8533 -23.1244 -25.2352 299.067 65.2996 -7.23116 98.3062 -1182.24 ENERGY: 935100 6539.0640 12301.4695 5117.5617 255.7136 -113948.8714 1569.2025 4.4534 0.0000 35263.3619 -52898.0448 308.9556 -88161.4067 -52718.6357 310.3289 -11997.9512 311.0509 456960.6116 -3.7125 -5.5298 SMD 935200 -11.8362 -9.6774 1.78231 0 0 -399.943 PRESSURE: 935200 -11775.6 291.906 275.271 291.906 -11623 83.0946 292.563 93.2897 -12788 GPRESSURE: 935200 715.174 114.846 201.129 140.282 696.666 114.958 179.325 131.167 -709.878 PRESSAVG: 935200 791.769 16.4056 -73.2641 16.4056 549.906 55.6795 -55.3907 67.2459 -1277.61 GPRESSAVG: 935200 798.377 16.0695 -75.3179 20.0433 533.089 63.5208 -52.9988 65.5008 -1267.98 ENERGY: 935200 6492.9549 12173.2042 5129.6644 257.1053 -113926.8593 1517.6085 5.2857 0.0000 35367.9336 -52983.1027 309.8718 -88351.0363 -52795.1549 310.5758 -12062.2012 233.9872 456404.5877 21.3551 21.1626 SMD 935300 -12.3048 -10.0999 1.47792 0 0 -378.863 PRESSURE: 935300 -11725.9 -78.4251 -128.901 -78.4251 -11926.2 398.934 -124.955 401.033 -13574.1 GPRESSURE: 935300 374.822 -30.5742 -74.2652 -66.4669 400.802 264.864 -139.157 178.422 -1565.36 PRESSAVG: 935300 651.525 22.1215 -40.3535 22.1215 502.929 147.437 -29.4488 153.426 -1134.85 GPRESSAVG: 935300 642.919 24.4036 -35.7287 34.63 507.921 143.024 -33.6542 153.706 -1129.93 ENERGY: 935300 6626.0187 12201.5968 5096.0041 234.4768 -113669.4935 1256.2399 3.5326 0.0000 35350.3209 -52901.3037 309.7175 -88251.6246 -52712.8906 310.3149 -12408.7212 -263.2443 456431.1739 6.5363 6.9708 SMD 935400 -11.5586 -10.2274 1.51381 0 0 -381.427 PRESSURE: 935400 -11513.2 -24.6711 -498.731 -24.6711 -11747.8 453.856 -495.554 446.734 -12872.7 GPRESSURE: 935400 846.54 21.645 -297.768 -26.6535 347.482 36.7149 -308.857 267.886 -829.561 PRESSAVG: 935400 671.446 55.1075 -72.7259 55.1075 486.39 93.0367 -67.4888 93.6779 -1111.43 GPRESSAVG: 935400 673.202 36.6509 -62.805 42.1983 482.012 85.2828 -54.9011 97.8815 -1118.16 ENERGY: 935400 6528.7968 12376.0913 5069.1835 262.6068 -113695.4292 1231.6055 4.5545 0.0000 35322.5009 -52900.0899 309.4738 -88222.5908 -52709.9239 309.9518 -12044.5343 121.4872 455935.6396 15.4687 12.3528 SMD 935500 -11.7092 -10.997 1.83685 0 0 -403.941 PRESSURE: 935500 -11574.2 166.107 -254.802 166.107 -11586.5 492.968 -255.939 494.87 -13152 GPRESSURE: 935500 663.714 278.343 -348.469 206.762 786.042 317.324 -199.641 211.137 -1143.72 PRESSAVG: 935500 559.097 -14.3044 26.9899 -14.3044 448.952 45.0253 25.5258 42.5983 -1064.66 GPRESSAVG: 935500 557.411 5.28203 20.1781 -13.9767 449.75 53.8937 7.67808 24.8734 -1060.3 ENERGY: 935500 6460.5288 12177.7699 5084.5569 244.7921 -113896.1158 1488.5999 2.9141 0.0000 35474.1794 -52962.7746 310.8027 -88436.9540 -52776.3197 310.2898 -12104.2491 102.0111 456327.3847 -18.8712 -17.7123 SMD 935600 -11.7981 -10.712 1.90716 0 0 -408.895 PRESSURE: 935600 -11679.9 -24.2215 114.286 -24.2215 -11727.2 155.438 113.123 149.874 -12742.2 GPRESSURE: 935600 548.989 -54.579 155.223 29.1684 748.36 176.661 -110.229 217.851 -836.295 PRESSAVG: 935600 647.135 104.734 39.3302 104.734 489.913 127.652 39.4044 123.326 -1107.04 GPRESSAVG: 935600 647.254 92.4131 44.1 104.572 496.803 132.107 45.4321 131.223 -1114.05 ENERGY: 935600 6500.5654 12255.5435 5060.3724 238.0999 -113868.2118 1422.8527 2.7683 0.0000 35334.2482 -53053.7614 309.5767 -88388.0096 -52874.1641 310.2330 -12049.7661 153.6849 455910.7361 10.0023 10.0009 SMD 935700 -11.8251 -10.1468 2.16508 0 0 -426.885 PRESSURE: 935700 -11497 -248.604 -353.559 -248.604 -12014.9 -38.2566 -343.77 -41.2308 -12865.5 GPRESSURE: 935700 832.186 -95.3053 -305.66 -106.499 512.65 -31.3449 -183.944 106.011 -741.834 PRESSAVG: 935700 596.504 -13.6911 -15.6665 -13.6911 386.323 94.4503 -12.2152 90.4969 -1015.08 GPRESSAVG: 935700 596.429 -4.2141 -26.8028 -19.8455 383.445 100.73 -8.00333 94.0417 -1012.4 ENERGY: 935700 6521.9871 12254.7878 5096.7612 252.5156 -113724.1521 1311.6093 2.7052 0.0000 35314.9565 -52968.8295 309.4077 -88283.7859 -52784.2994 309.9141 -12125.8186 201.0007 456437.2191 -10.7503 -10.8406 SMD 935800 -12.0177 -10.254 2.03627 0 0 -418.005 PRESSURE: 935800 -11749.9 29.5148 -71.0017 29.5148 -12242.3 177.76 -71.282 173.679 -13262.9 GPRESSURE: 935800 750.418 163.83 -43.9141 163.029 412.849 89.6616 -133.06 38.5699 -1334.06 PRESSAVG: 935800 644.876 85.7079 6.76174 85.7079 495.843 90.1952 10.9414 85.3681 -993.442 GPRESSAVG: 935800 644.501 83.7028 5.55325 87.3241 495.307 77.0755 8.50233 76.2628 -990.113 ENERGY: 935800 6507.3351 12321.3906 5101.7135 257.1952 -113839.8700 1474.8117 2.4369 0.0000 35103.5789 -53071.4082 307.5557 -88174.9871 -52884.3546 309.9148 -12418.3654 -56.9303 456626.9170 49.0923 49.8984 SMD 935900 -11.6148 -10.4614 1.75329 0 0 -398.413 PRESSURE: 935900 -11410.4 -375.922 -66.6766 -375.922 -11863.2 310.603 -67.6526 308.077 -13757.5 GPRESSURE: 935900 1018.68 -156.085 -139.144 -142.929 593.843 277.847 -134.013 336.186 -1524.5 PRESSAVG: 935900 685.801 16.886 46.757 16.886 498.412 150.57 47.25 142.888 -1217.09 GPRESSAVG: 935900 682.351 14.2726 46.4148 21.5276 499.681 154.252 59.8725 147.199 -1225.27 ENERGY: 935900 6483.2281 12307.0824 5151.8206 242.5868 -114027.8870 1390.0785 2.3632 0.0000 35275.0783 -53175.6490 309.0583 -88450.7273 -52983.7015 309.7468 -12343.7019 29.3407 455012.6565 -10.9575 -14.4120 SMD 936000 -11.2703 -10.9891 1.96342 0 0 -413.082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 936000 -10959.6 43.289 365.115 43.289 -11570 225.472 361.933 225.681 -13034 GPRESSURE: 936000 1348.87 -104.18 169.857 40.5691 594.644 41.4201 77.7815 8.92648 -1048.58 PRESSAVG: 936000 751.885 -6.55818 6.63176 -6.55818 498.837 103.459 6.14821 100.758 -1180.29 GPRESSAVG: 936000 761.706 -12.2958 11.641 -7.95289 493.201 105.727 -0.852866 100.549 -1176.85 TIMING: 936000 CPU: 21749.1, 0.0232086/step Wall: 21749.1, 0.0232086/step, 32.6468 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 936000 6452.2109 12243.4636 5101.5662 249.8940 -114095.0761 1447.2734 1.9552 0.0000 35341.3979 -53257.3149 309.6393 -88598.7128 -53066.0301 309.8622 -11854.5135 298.3088 454523.2298 23.4775 26.0203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 936000 WRITING COORDINATES TO DCD FILE AT STEP 936000 WRITING COORDINATES TO RESTART FILE AT STEP 936000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 936000 FINISHED WRITING RESTART VELOCITIES SMD 936100 -11.058 -11.0041 1.43939 0 0 -376.742 PRESSURE: 936100 -11837.3 60.568 136.618 60.568 -11629.8 -58.848 133.574 -50.5503 -13024.3 GPRESSURE: 936100 349.732 133.45 11.9449 31.0836 510.457 33.2611 -196.582 -255.668 -1050.96 PRESSAVG: 936100 741.852 152.925 71.0722 152.925 383.553 163.404 68.1074 167.272 -1090.13 GPRESSAVG: 936100 742.579 156.375 64.6979 151.499 378.865 165.467 65.4821 164.405 -1092.18 ENERGY: 936100 6497.3331 12219.6136 5132.2780 251.5382 -113716.3812 1194.1295 1.0917 0.0000 35162.5678 -53257.8294 308.0725 -88420.3971 -53066.6643 308.0719 -12163.8044 -63.5912 456148.1588 11.7574 9.7542 SMD 936200 -10.8426 -10.6699 1.99503 0 0 -415.417 PRESSURE: 936200 -11914 36.1546 255.812 36.1546 -12062.2 97.4365 244.501 105.738 -13616.5 GPRESSURE: 936200 271.632 21.6172 339.372 -114.267 378.745 182.574 169.509 209.155 -1365.72 PRESSAVG: 936200 685.623 37.5783 18.3699 37.5783 498.947 119.69 7.76072 129.227 -1157.41 GPRESSAVG: 936200 673.215 40.244 20.852 37.1318 509.791 119.038 7.71258 136.19 -1156.62 ENERGY: 936200 6453.2292 12304.8644 5121.2978 249.2423 -113779.5418 1192.9520 1.7235 0.0000 35266.6976 -53189.5350 308.9849 -88456.2326 -52997.5702 309.3655 -12530.8902 -238.4490 455988.6924 9.0541 8.7963 LDB: ============= START OF LOAD BALANCING ============== 21798.2 LDB: ============== END OF LOAD BALANCING =============== 21798.2 SMD 936300 -11.0224 -11.2054 1.14664 0 0 -356.541 PRESSURE: 936300 -11346.3 153.375 116.739 153.375 -11660.4 324.732 114.18 321.967 -13062.2 GPRESSURE: 936300 899.722 -34.5017 41.218 -13.7798 471 161.092 -8.38871 352.266 -1132.51 PRESSAVG: 936300 586.375 124.348 66.2691 124.348 590.14 152.699 57.9813 158.933 -1167.22 GPRESSAVG: 936300 586.98 118.594 71.457 122.983 587.403 151.72 64.0396 156.16 -1162.61 ENERGY: 936300 6434.3303 12222.3900 5111.4168 244.9785 -113376.7852 1156.5405 1.4631 0.0000 35149.1733 -53056.4926 307.9552 -88205.6659 -52867.7671 309.4719 -12022.9534 79.4027 455987.6135 3.0994 3.9235 LDB: ============= START OF LOAD BALANCING ============== 21800.5 LDB: TIME 21800.5 LOAD: AVG 1.54253 MAX 1.58646 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2582 LDB: TIME 21800.5 LOAD: AVG 1.54253 MAX 1.58646 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2582 LDB: ============== END OF LOAD BALANCING =============== 21800.5 SMD 936400 -10.7546 -10.904 1.92893 0 0 -410.963 PRESSURE: 936400 -12031.2 452.895 -129.05 452.895 -12197.5 27.5476 -122.333 19.8943 -13500.4 GPRESSURE: 936400 301.403 306.545 -52.0584 376.722 4.84454 -32.3635 33.4553 -25.584 -1560.31 PRESSAVG: 936400 635.224 67.3575 17.7823 67.3575 474.565 62.6891 20.2532 61.6515 -1142.02 GPRESSAVG: 936400 642.421 71.8087 20.6298 75.9109 470.046 59.2636 21.5538 72.1471 -1148.78 ENERGY: 936400 6462.0989 12165.9477 5052.8833 250.9348 -113341.3595 1028.3049 3.3716 0.0000 35291.7111 -53086.1071 309.2040 -88377.8182 -52902.1391 309.0226 -12576.3503 -418.0211 456393.1416 -10.7432 -12.1031 SMD 936500 -10.9471 -11.1298 1.88014 0 0 -407.643 PRESSURE: 936500 -11641.9 90.6933 -43.3645 90.6933 -11603.2 -30.0133 -44.8856 -39.2931 -12571.8 GPRESSURE: 936500 592.075 77.371 82.4517 -75.2301 775.52 58.4795 6.84474 60.8359 -496.986 PRESSAVG: 936500 600.576 141.358 -28.7485 141.358 428.262 119.605 -24.5499 111.398 -962.532 GPRESSAVG: 936500 601.748 149.683 -33.1089 139.046 433.802 124.404 -39.825 96.2931 -960.868 ENERGY: 936500 6412.0628 12194.0692 5122.3407 250.6220 -113863.5523 1545.8800 3.2944 0.0000 35252.5124 -53082.7708 308.8606 -88335.2831 -52896.4046 309.0815 -11938.9582 290.2031 454960.0413 22.1020 24.8941 SMD 936600 -11.0969 -10.854 1.59775 0 0 -388.092 PRESSURE: 936600 -12066.7 46.2612 -182.432 46.2612 -12036.3 -272.056 -186.836 -278.667 -12290.1 GPRESSURE: 936600 479.403 -87.7638 -118.793 64.3208 408.959 -130.878 -2.79185 -201.234 -412.635 PRESSAVG: 936600 675.451 111.803 34.5438 111.803 388.545 -47.3753 28.947 -57.3729 -922.123 GPRESSAVG: 936600 667.552 106.643 40.7362 113.341 391.48 -46.5823 32.0555 -52.1021 -923.105 ENERGY: 936600 6451.0417 12287.7400 5100.4227 246.6112 -113842.4917 1426.2661 2.0477 0.0000 35221.6567 -53106.7057 308.5903 -88328.3624 -52918.6781 309.0241 -12131.0100 158.5757 455554.0441 47.2908 45.3087 SMD 936700 -11.4062 -10.205 1.8011 0 0 -402.29 PRESSURE: 936700 -11546.6 68.4777 -52.9615 68.4777 -11727 -225.614 -62.1253 -238.621 -12891.1 GPRESSURE: 936700 568.733 242.72 -135.109 193.857 405.927 -183.326 -139.719 -70.6916 -686.403 PRESSAVG: 936700 511.728 130.532 13.3228 130.532 369.296 56.6722 8.69828 45.5044 -899.243 GPRESSAVG: 936700 514.501 130.566 8.7997 127.898 362.772 51.4297 11.8229 50.1759 -897.626 ENERGY: 936700 6420.5792 12397.7028 5117.6143 254.9863 -113565.6939 1244.3404 2.6635 0.0000 35095.3998 -53032.4076 307.4841 -88127.8074 -52842.4596 308.4698 -12054.9229 96.0858 455404.0989 -6.0731 -6.7844 SMD 936800 -11.7958 -10.4238 1.16467 0 0 -358.141 PRESSURE: 936800 -11451.6 20.2302 196.119 20.2302 -11701.9 -160.621 182.338 -165.025 -13095 GPRESSURE: 936800 992.42 78.9232 220.439 188.287 751.127 -59.5918 208.986 -136.319 -845.919 PRESSAVG: 936800 566.796 20.9244 37.7351 20.9244 434.722 -85.4121 26.7909 -90.8266 -981.307 GPRESSAVG: 936800 566.797 25.8867 37.4659 22.085 442.519 -84.8871 41.866 -101.953 -983.806 ENERGY: 936800 6496.2289 12298.4904 5084.2934 255.3163 -113922.1099 1388.6383 4.4372 0.0000 35322.5822 -53072.1230 309.4745 -88394.7053 -52887.9092 309.1016 -12082.8187 299.2096 455269.3224 6.7371 8.5037 SMD 936900 -11.5841 -10.1505 1.6715 0 0 -393.425 PRESSURE: 936900 -11544.4 33.0621 -210.656 33.0621 -11941.9 -453.008 -217.448 -459.364 -13039.1 GPRESSURE: 936900 838.95 -170.834 -234.267 -244.162 449.917 -264.265 -247.111 -515.37 -916.728 PRESSAVG: 936900 551.396 87.9426 99.1971 87.9426 549.696 -131.643 94.9316 -135.852 -1047.61 GPRESSAVG: 936900 547.274 77.3415 102.687 81.2351 539.834 -131.346 81.7649 -123.161 -1045.69 ENERGY: 936900 6437.2264 12370.2394 5114.1149 264.8853 -113714.0427 1315.7466 2.6373 0.0000 35082.5724 -53126.6205 307.3717 -88209.1928 -52944.2753 309.2140 -12175.1113 124.0462 455939.1905 17.8261 13.8063 SMD 937000 -11.3919 -10.3995 1.6544 0 0 -392.306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 937000 -11424.1 53.8284 49.2664 53.8284 -11694.7 -115.962 31.3857 -130.991 -12735.1 GPRESSURE: 937000 782.121 88.6019 -71.6278 53.9843 710.585 50.5675 117.079 -144.511 -744.465 PRESSAVG: 937000 688.263 94.2823 29.2394 94.2823 370.589 -105.918 16.7493 -118.875 -1061.63 GPRESSAVG: 937000 690.314 90.4508 22.4135 100.129 373.642 -105.671 14.7943 -121.106 -1063.9 TIMING: 937000 CPU: 21772.4, 0.0233343/step Wall: 21772.4, 0.0233343/step, 32.8171 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 937000 6449.6619 12282.2459 5112.0233 260.4748 -113558.6026 1235.4480 4.1953 0.0000 35049.0588 -53165.4946 307.0781 -88214.5534 -52978.4200 308.5634 -11951.2637 249.4140 455490.4536 -0.9274 0.0195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 937000 WRITING COORDINATES TO DCD FILE AT STEP 937000 WRITING COORDINATES TO RESTART FILE AT STEP 937000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 937000 FINISHED WRITING RESTART VELOCITIES SMD 937100 -11.2686 -10.8389 1.52879 0 0 -383.649 PRESSURE: 937100 -11438.4 475.963 -290.208 475.963 -12641.9 -174.519 -301.259 -184.144 -13271.9 GPRESSURE: 937100 632.084 313.813 -310.908 234.226 -177.736 -42.3502 -157.815 -163.496 -1508.05 PRESSAVG: 937100 725.951 87.458 74.3389 87.458 400.18 -49.5451 55.6092 -60.1315 -1143.37 GPRESSAVG: 937100 724.997 98.087 80.7016 87.1974 408.932 -62.3303 61.3756 -61.1904 -1145.65 ENERGY: 937100 6362.6219 12305.8074 5152.4966 279.2122 -113452.0326 1006.8027 1.5580 0.0000 35135.5713 -53207.9626 307.8360 -88343.5339 -53020.8102 308.9360 -12450.7469 -351.2342 456846.1981 -5.7472 -3.9074 SMD 937200 -10.8495 -10.9632 1.96958 0 0 -414.344 PRESSURE: 937200 -11349.9 118.735 -52.1882 118.735 -12096.9 -158.887 -57.9765 -162.23 -13149.2 GPRESSURE: 937200 535.894 -7.96549 47.2612 -34.3202 385.277 -64.4885 -83.9665 -57.3334 -1115.08 PRESSAVG: 937200 821.295 142.38 -1.96032 142.38 208.839 -45.2264 -10.1097 -47.8229 -1011.29 GPRESSAVG: 937200 817.269 135.683 -1.58598 140.46 199.081 -36.9214 -10.4789 -51.6592 -1006.89 ENERGY: 937200 6454.1547 12317.9470 5101.9316 227.4164 -113623.4144 1108.6726 1.1531 0.0000 35113.6389 -53298.5000 307.6439 -88412.1389 -53110.8768 307.8865 -12198.6619 -64.6371 455893.0309 6.2800 3.1522 SMD 937300 -11.5469 -11.1353 2.29495 0 0 -437.02 PRESSURE: 937300 -10937.3 285.052 -57.979 285.052 -12175 -131.746 -67.2028 -139.289 -13159.7 GPRESSURE: 937300 977.801 223.206 -99.6257 235.386 329.628 16.2455 -189.006 75.2406 -868.574 PRESSAVG: 937300 859.503 190.412 20.5341 190.412 342.69 -28.1449 14.4747 -30.8721 -1136.69 GPRESSAVG: 937300 860.999 182.423 15.7524 196.466 344.593 -24.2076 2.58363 -24.6082 -1130.88 ENERGY: 937300 6418.7919 12291.3122 5070.8291 245.9910 -113684.9780 1384.2675 1.2617 0.0000 34994.3698 -53278.1549 306.5989 -88272.5247 -53093.5938 308.3280 -12090.6545 146.2850 455542.2045 21.8345 24.9033 SMD 937400 -11.8114 -10.7744 1.80693 0 0 -403.182 PRESSURE: 937400 -10804.9 -11.4007 216.559 -11.4007 -11614.5 -207.686 201.353 -215.104 -13233.2 GPRESSURE: 937400 1279.12 37.7071 107.795 231.469 970.995 26.4684 -55.7269 -23.1478 -857.145 PRESSAVG: 937400 753.849 54.8892 -10.1856 54.8892 254.063 -8.90964 -23.5307 -21.5451 -1080.11 GPRESSAVG: 937400 762.145 60.1826 -11.0515 57.9762 264.919 -4.47488 -19.014 -26.1138 -1088.67 ENERGY: 937400 6406.4072 12278.5620 5125.4076 223.9945 -114055.3085 1569.0095 1.8141 0.0000 35170.3866 -53279.7269 308.1411 -88450.1135 -53100.8038 308.2795 -11884.2042 464.3218 456413.5905 -24.0672 -20.5344 SMD 937500 -11.0558 -11.4117 2.01388 0 0 -417.63 PRESSURE: 937500 -11754.9 -8.9586 365.435 -8.9586 -11646.5 -401.261 371.061 -422.055 -13440 GPRESSURE: 937500 524.849 111.708 129.285 74.0547 642.885 -25.8037 279.354 -115.949 -1184.7 PRESSAVG: 937500 730.124 34.9706 84.6026 34.9706 429.227 -11.3358 71.5475 -24.244 -1094.34 GPRESSAVG: 937500 723.141 35.3755 80.3917 25.703 421.319 -19.7684 82.5512 -28.2063 -1093.5 ENERGY: 937500 6411.5223 12379.3967 5046.5797 247.2954 -113508.8556 1363.4332 1.5627 0.0000 34906.5866 -53152.4790 305.8298 -88059.0656 -52971.9299 307.5252 -12280.4667 -5.6550 457515.6257 21.6700 16.9865 SMD 937600 -11.4028 -10.9746 1.61709 0 0 -390.131 PRESSURE: 937600 -12077.3 545.802 112.346 545.802 -12526.6 -40.5801 106.525 -42.7147 -12968 GPRESSURE: 937600 431.042 317.132 -71.5224 312.01 104.362 -265.974 -177.77 -25.4569 -1146.64 PRESSAVG: 937600 670.008 46.3163 8.39789 46.3163 403.456 8.91344 8.62284 -1.30358 -1091.78 GPRESSAVG: 937600 671.4 58.4741 3.43804 46.1987 401.704 15.2072 6.02838 -3.32855 -1091.25 ENERGY: 937600 6441.6321 12284.6917 5001.6612 237.2506 -113611.4764 1369.3063 1.4863 0.0000 35157.2836 -53118.1645 308.0263 -88275.4481 -52928.5824 308.0688 -12523.9566 -203.7453 458117.0080 -6.1055 -6.0492 SMD 937700 -11.2852 -11.3221 1.419 0 0 -376.437 PRESSURE: 937700 -11481.8 391.506 -103.042 391.506 -12100.6 -244.513 -114.623 -250.808 -13331.4 GPRESSURE: 937700 707.559 149.077 68.3843 95.1735 241.713 -286.153 -196.41 -294.55 -1357.32 PRESSAVG: 937700 741.248 103.986 -21.9569 103.986 407.559 32.4444 -26.9349 26.5881 -1118.6 GPRESSAVG: 937700 740.38 100.538 -5.94674 99.1901 402.297 35.931 -27.4832 39.8155 -1118.05 ENERGY: 937700 6420.3997 12353.7562 5070.8105 263.9901 -113449.9619 1217.4123 2.0541 0.0000 34970.6394 -53150.8996 306.3910 -88121.5390 -52964.7312 307.8409 -12304.5981 -136.0167 458152.9873 10.0698 8.2103 SMD 937800 -11.1815 -10.7933 1.62079 0 0 -390.527 PRESSURE: 937800 -11297.5 -225.095 -134.589 -225.095 -12337 -174.098 -144.078 -184.95 -13580.8 GPRESSURE: 937800 731.836 -332.044 133.186 -150.047 36.4695 -102.697 65.3192 -105.824 -1338.77 PRESSAVG: 937800 769.231 111.59 -41.2219 111.59 444.09 -8.48583 -53.162 -17.2499 -1246.01 GPRESSAVG: 937800 769.845 97.8531 -47.9491 113.01 448.673 -14.4479 -59.8157 -18.3759 -1247.68 ENERGY: 937800 6549.0228 12154.8646 5014.3465 247.5482 -113706.1759 1314.5443 2.0916 0.0000 35319.8593 -53103.8986 309.4506 -88423.7579 -52923.1136 308.9907 -12405.1116 -190.1546 457616.8739 -10.8958 -9.7217 SMD 937900 -11.6182 -11.2194 1.51076 0 0 -382.951 PRESSURE: 937900 -11297.5 -50.9906 -266.135 -50.9906 -11384.5 252.75 -264.855 249.732 -12690.8 GPRESSURE: 937900 737.138 97.7342 -176.143 27.8546 804.088 165.147 -224.733 -29.5908 -749.592 PRESSAVG: 937900 653.275 34.2948 46.2137 34.2948 363.909 80.2121 41.1256 71.6303 -1070.09 GPRESSAVG: 937900 650.145 47.3959 45.5718 40.6542 360.506 73.8634 43.7745 72.8879 -1069.02 ENERGY: 937900 6296.7144 12396.5270 5058.6420 267.9787 -113750.4821 1405.9879 3.1230 0.0000 35236.0703 -53085.4387 308.7165 -88321.5090 -52894.6993 308.7484 -11790.9467 263.8779 457373.6177 -17.6368 -19.4549 SMD 938000 -11.5599 -10.853 1.76435 0 0 -400.641 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 938000 -11982 75.2129 -442.14 75.2129 -12275.9 214.068 -438.299 208.842 -14073.4 GPRESSURE: 938000 175.489 125.857 -252.622 191.992 -188.625 47.2288 -173.703 -0.24719 -1874.14 PRESSAVG: 938000 704.458 -54.1027 -24.7776 -54.1027 426.994 88.5497 -20.1445 84.8622 -1114.33 GPRESSAVG: 938000 707.136 -62.7955 -24.1621 -49.1503 434.986 100.232 -20.3348 81.4632 -1120.91 TIMING: 938000 CPU: 21795.8, 0.023368/step Wall: 21795.8, 0.023368/step, 32.8581 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 938000 6533.2574 12116.2524 5079.5581 249.5229 -113522.1056 1244.2060 3.1959 0.0000 35216.4964 -53079.6166 308.5450 -88296.1130 -52886.0173 309.2421 -12777.1113 -629.0927 457528.9216 5.7059 7.0716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 938000 WRITING COORDINATES TO DCD FILE AT STEP 938000 WRITING COORDINATES TO RESTART FILE AT STEP 938000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 938000 FINISHED WRITING RESTART VELOCITIES SMD 938100 -11.3971 -11.3896 1.78001 0 0 -401.798 PRESSURE: 938100 -10991.9 -61.1277 -42.8394 -61.1277 -12141.5 107.459 -46.9367 98.7957 -12950 GPRESSURE: 938100 1194.96 -218.73 -7.05605 90.7277 343.376 66.9375 -81.0339 -31.443 -837.793 PRESSAVG: 938100 822.72 -93.0481 -29.317 -93.0481 408.64 116.581 -30.1947 110.477 -1268.44 GPRESSAVG: 938100 824.076 -90.5133 -33.8312 -94.8099 412.114 106.073 -21.7717 105.383 -1262.62 ENERGY: 938100 6441.6979 12314.2552 5065.2059 251.8887 -113680.0817 1279.4437 1.9701 0.0000 35309.8595 -53015.7608 309.3630 -88325.6202 -52827.4842 309.2265 -12027.7712 233.5142 456316.8657 -12.3613 -8.8103 SMD 938200 -11.4409 -11.157 1.52141 0 0 -383.9 PRESSURE: 938200 -11151.1 -66.4508 -260.699 -66.4508 -11844.3 287.475 -259.981 285.492 -13248.6 GPRESSURE: 938200 866.808 -181.648 -258.319 -271.528 384.558 313.445 -97.3919 374.682 -1256.38 PRESSAVG: 938200 690.009 -85.0461 -128.634 -85.0461 440.857 -23.1833 -128.468 -29.5226 -1105.16 GPRESSAVG: 938200 689.762 -83.6476 -122.549 -80.0987 437.691 -22.9312 -129.73 -20.1858 -1098.98 ENERGY: 938200 6481.2098 12317.9756 5126.5835 242.3518 -113657.9662 1352.4172 1.1519 0.0000 35142.9697 -52993.3066 307.9008 -88136.2764 -52809.6059 309.7019 -12081.3447 -1.6717 457011.2863 8.5688 9.4914 SMD 938300 -11.5823 -11.1645 1.50353 0 0 -382.727 PRESSURE: 938300 -11693.6 96.2681 -75.6708 96.2681 -12055.7 49.1226 -64.8231 42.3967 -13545.9 GPRESSURE: 938300 775.198 -14.8558 20.5155 -39.2044 586.657 -131.342 -80.4487 -46.5564 -1368.96 PRESSAVG: 938300 811.443 -91.553 -67.8957 -91.553 491.78 31.0914 -61.9657 28.5586 -1222.41 GPRESSAVG: 938300 808.787 -90.2081 -74.6635 -99.98 497.66 26.9215 -63.9005 22.0209 -1227.5 ENERGY: 938300 6453.1896 12256.5944 5066.4832 265.3126 -113512.3084 1379.6027 2.3197 0.0000 35034.2135 -53054.5928 306.9480 -88088.8063 -52878.7924 309.3984 -12431.7308 -2.3688 457130.5150 26.9378 26.3153 SMD 938400 -10.9497 -10.7166 1.59588 0 0 -389.213 PRESSURE: 938400 -11691 -235.616 88.3474 -235.616 -11716 224.88 94.9236 223.365 -12724.2 GPRESSURE: 938400 836.597 -173.289 324.043 -112.636 835.975 79.7962 425.206 82.9718 -541.185 PRESSAVG: 938400 713.209 -98.4988 14.4491 -98.4988 404.832 69.1968 23.1085 64.426 -1200.42 GPRESSAVG: 938400 717.286 -87.3333 19.3203 -94.7596 399.347 69.2884 25.4474 63.2232 -1197.57 ENERGY: 938400 6509.8103 12301.3569 5118.9334 229.1915 -113759.5219 1370.0062 1.3457 0.0000 35102.3001 -53126.5779 307.5445 -88228.8780 -52948.1230 308.9026 -12043.7208 377.1289 455491.8008 -27.4596 -26.9786 SMD 938500 -11.1265 -11.1221 1.40751 0 0 -376.195 PRESSURE: 938500 -11580.3 -216.237 43.5019 -216.237 -12137.4 -312.615 47.6581 -324.382 -12724.5 GPRESSURE: 938500 575.936 -176.334 169.288 -118.685 361.152 -163.134 133.181 -415.402 -965.811 PRESSAVG: 938500 638.711 -50.9045 29.6221 -50.9045 514.206 58.9416 37.0181 52.6092 -1073.37 GPRESSAVG: 938500 637.937 -60.1674 37.5498 -53.8812 503.3 62.6054 39.266 47.0615 -1079.77 ENERGY: 938500 6428.2478 12172.6216 5094.4678 254.1342 -113530.0309 1340.6577 2.7588 0.0000 35150.4818 -53086.6613 307.9667 -88237.1431 -52899.8818 308.8106 -12147.3875 -9.5742 455004.0775 26.5157 20.4898 SMD 938600 -11.0973 -11.0917 1.04732 0 0 -351.238 PRESSURE: 938600 -11528.2 -227.602 92.5872 -227.602 -12438.9 -233.018 98.6032 -243.196 -13649.5 GPRESSURE: 938600 696.644 -142.539 -42.6788 107.216 -118.824 -170.336 150.495 -122.188 -1547.87 PRESSAVG: 938600 673.381 -14.4681 41.3062 -14.4681 446.799 -43.9365 46.6209 -55.9991 -1173.19 GPRESSAVG: 938600 672.355 -13.2234 27.4725 -28.9972 447.098 -40.8574 32.4177 -52.4349 -1173.04 ENERGY: 938600 6316.4503 12331.8562 5148.4097 256.4239 -113487.4235 1151.0844 2.9476 0.0000 35225.2928 -53054.9585 308.6221 -88280.2513 -52861.9362 308.8224 -12538.8847 -323.3498 455868.1979 -17.6709 -17.8620 SMD 938700 -11.1476 -10.7918 1.79765 0 0 -403.44 PRESSURE: 938700 -11978.3 -400.372 -206.238 -400.372 -12168.9 -307.174 -204.464 -313.241 -13335.9 GPRESSURE: 938700 449.965 -87.1365 -119.385 -286.613 148.235 -140.875 -79.7898 -104.245 -1233.35 PRESSAVG: 938700 672.442 22.6996 3.84797 22.6996 480.333 38.9965 10.7324 30.8642 -1107.32 GPRESSAVG: 938700 679.915 18.0628 9.67138 35.5879 486.985 30.4818 12.8349 34.3232 -1107.07 ENERGY: 938700 6463.5424 12228.3059 5040.7252 234.0559 -113603.6790 1250.4107 2.6013 0.0000 35317.9916 -53066.0459 309.4343 -88384.0376 -52886.6637 308.9436 -12494.3796 -211.7183 455743.5850 15.1524 19.9445 SMD 938800 -11.1978 -11.2353 1.15182 0 0 -358.638 PRESSURE: 938800 -11097.8 -226.451 -67.8271 -226.451 -11341 -224.996 -72.8321 -228.753 -13123 GPRESSURE: 938800 882.322 -292.045 32.2799 -151.615 798.044 45.9321 -11.3458 -77.6852 -1134.72 PRESSAVG: 938800 700.103 -90.1419 20.4449 -90.1419 494.422 27.5892 19.9001 26.0026 -1233.96 GPRESSAVG: 938800 689.386 -90.5965 20.6853 -95.4884 496.639 33.4059 31.7824 18.0839 -1234.56 ENERGY: 938800 6450.3505 12221.4738 5087.3578 243.0096 -113528.3911 1270.8566 3.0903 0.0000 35264.0267 -52988.2257 308.9615 -88252.2524 -52805.2451 309.1706 -11853.9394 181.8832 455661.6392 -13.1436 -16.1789 SMD 938900 -11.0597 -10.8302 1.5161 0 0 -384.018 PRESSURE: 938900 -12180.2 -277.336 290.596 -277.336 -11692.7 -145.505 288.555 -148.792 -13405.4 GPRESSURE: 938900 434.638 -137.542 -90.3552 -264.444 359.336 -166.65 152.319 -122.088 -1431.78 PRESSAVG: 938900 710.177 -115.181 -74.6913 -115.181 401.607 3.45069 -78.0993 -1.90703 -1178.47 GPRESSAVG: 938900 718.133 -111.793 -67.5161 -119.753 398.295 10.671 -78.2147 -2.78024 -1177.57 ENERGY: 938900 6426.0226 12199.0670 5061.0355 232.9162 -113434.5771 1137.0796 4.8398 0.0000 35333.8014 -53039.8149 309.5728 -88373.6163 -52843.7580 309.3126 -12426.0708 -212.6012 456216.4629 -22.2282 -20.3825 SMD 939000 -11.2183 -11.2802 1.27351 0 0 -367.232 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 939000 -11572.2 -83.1131 11.7282 -83.1131 -12279.4 -138.555 10.5003 -140.093 -13412.1 GPRESSURE: 939000 538.368 9.27514 -48.3774 -84.5906 98.9548 -51.2087 -174.183 23.7668 -1333.74 PRESSAVG: 939000 648.586 -24.1892 -39.8406 -24.1892 441.161 33.6598 -41.2455 30.6702 -1106.33 GPRESSAVG: 939000 651.13 -26.0036 -42.475 -15.317 438.491 17.65 -48.5284 51.5719 -1096.98 TIMING: 939000 CPU: 21819, 0.0232571/step Wall: 21819, 0.0232571/step, 32.6957 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 939000 6455.6157 12201.4333 5109.9259 241.3138 -113406.9502 1164.5233 3.7582 0.0000 35305.4145 -52924.9655 309.3241 -88230.3800 -52734.4772 309.5910 -12421.2232 -232.1392 455318.8837 -5.5294 -2.4524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 939000 WRITING COORDINATES TO DCD FILE AT STEP 939000 WRITING COORDINATES TO RESTART FILE AT STEP 939000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 939000 FINISHED WRITING RESTART VELOCITIES SMD 939100 -11.3857 -11.0843 1.30426 0 0 -369.438 PRESSURE: 939100 -11281.5 -137.247 39.5117 -137.247 -11742.6 85.0381 29.6057 77.313 -12428.8 GPRESSURE: 939100 786.025 -133.838 167.657 -115.638 747.129 105.643 70.497 5.88717 -368.445 PRESSAVG: 939100 730.786 -95.2002 -91.8795 -95.2002 329.326 0.478403 -97.2887 -5.77841 -1018.54 GPRESSAVG: 939100 728.794 -93.0855 -92.9191 -93.8922 343.973 15.8295 -93.4574 -17.2685 -1026.15 ENERGY: 939100 6448.2613 12243.6417 5089.2040 252.2634 -113560.5411 1378.8782 2.9372 0.0000 35191.7566 -52953.5986 308.3283 -88145.3552 -52777.3706 309.7323 -11817.6705 388.2366 454440.2470 13.8560 15.5403 SMD 939200 -11.3794 -11.1795 1.96201 0 0 -415.207 PRESSURE: 939200 -11647.2 -9.56379 -360.01 -9.56379 -12111.5 171.124 -365.838 168.788 -13053.7 GPRESSURE: 939200 650.557 -4.79751 61.9822 233.067 261.857 6.87732 -201.665 65.7151 -956.157 PRESSAVG: 939200 704.074 -21.8726 -61.2315 -21.8726 443.187 18.0229 -69.662 12.1867 -1190.69 GPRESSAVG: 939200 706.3 -24.5542 -59.4575 -19.3926 435.603 7.19283 -67.4183 9.55402 -1194.44 ENERGY: 939200 6434.1854 12178.2266 5145.1876 251.2608 -113442.2569 1370.9147 1.4836 0.0000 35081.7187 -52979.2796 307.3642 -88060.9983 -52790.7630 308.6628 -12270.8119 -14.5814 454885.9757 -14.4764 -17.5128 SMD 939300 -11.4059 -11.2181 1.83314 0 0 -406.323 PRESSURE: 939300 -11232.1 -62.3618 -227.338 -62.3618 -11881.5 -170.507 -235.151 -167.203 -12787.9 GPRESSURE: 939300 789.038 -114.296 -268.168 44.3658 592.289 -243.584 -159.186 -6.56044 -838.39 PRESSAVG: 939300 718.475 -47.5651 -128.537 -47.5651 358.162 4.82921 -131.852 5.96832 -1050.6 GPRESSAVG: 939300 714.004 -51.9468 -131.16 -37.795 356.584 5.62016 -120.546 8.92651 -1050.98 ENERGY: 939300 6396.4546 12093.4255 5083.0372 257.7962 -113254.6553 1306.0043 2.2361 0.0000 35135.2809 -52980.4204 307.8335 -88115.7013 -52789.9172 309.3629 -11967.1722 180.9788 454812.1228 8.6802 6.5370 SMD 939400 -11.1175 -11.0255 1.83449 0 0 -406.486 PRESSURE: 939400 -11432 -265.18 181.331 -265.18 -12311.3 -283.695 176.169 -277.602 -13535.9 GPRESSURE: 939400 425.73 -309.875 120.693 -194.412 -101.625 -121.994 11.5666 -101.951 -1662.69 PRESSAVG: 939400 661.486 -28.9179 -122.989 -28.9179 482.75 -80.1375 -129.276 -74.0927 -1169.17 GPRESSAVG: 939400 659.316 -23.0938 -132.877 -47.3135 480.481 -74.3888 -140.527 -75.436 -1169.34 ENERGY: 939400 6454.5887 12287.4746 5112.9908 262.2189 -112914.7570 890.6350 1.8100 0.0000 34846.6939 -53058.3451 305.3051 -87905.0390 -52871.2773 308.1523 -12426.4140 -446.1962 455453.8241 -8.3111 -9.8475 SMD 939500 -11.3519 -11.1834 1.687 0 0 -396.308 PRESSURE: 939500 -10792.7 -114.732 289.602 -114.732 -11330.7 -77.7504 278.806 -71.0145 -12759.4 GPRESSURE: 939500 1305.9 32.0776 276.913 -18.8212 806.936 -138.963 60.559 -92.9258 -876.935 PRESSAVG: 939500 703.043 -42.2947 -82.3563 -42.2947 510.012 -124.807 -84.9029 -122.963 -1220.65 GPRESSAVG: 939500 705.686 -46.6591 -69.3252 -39.6125 508.673 -121.141 -94.5121 -112.152 -1206.75 ENERGY: 939500 6399.8394 12203.0881 5106.0842 258.2096 -113386.3350 1261.1589 2.6969 0.0000 35089.0086 -53066.2493 307.4281 -88155.2579 -52886.7463 308.6101 -11627.6237 411.9661 455055.3686 -2.5306 2.5352 SMD 939600 -11.2074 -11.0257 1.25138 0 0 -366.111 PRESSURE: 939600 -11222.4 -247.599 266.456 -247.599 -11385.5 -62.735 253.252 -52.9646 -13090.6 GPRESSURE: 939600 922.343 -70.2303 269.874 -128.072 664.794 109.934 59.6228 -138.289 -1095.05 PRESSAVG: 939600 775.135 -65.5969 -36.8106 -65.5969 457.939 -14.6793 -48.8552 -5.35005 -1220.33 GPRESSAVG: 939600 771.834 -56.2879 -43.0352 -64.3499 461.383 -15.1283 -35.6724 -12.9272 -1221.68 ENERGY: 939600 6459.8470 12187.4174 5084.8241 247.7695 -113587.7603 1285.3073 2.0707 0.0000 35193.0245 -53127.4996 308.3394 -88320.5241 -52940.0307 309.1059 -11899.4832 164.0293 455417.3232 4.2467 3.8440 SMD 939700 -10.983 -10.7521 1.61831 0 0 -391.674 PRESSURE: 939700 -12035.6 29.4959 -282 29.4959 -12182.7 -570.672 -302.793 -566.414 -13381.5 GPRESSURE: 939700 350.352 120.49 -126.123 224.959 255.938 -269.635 -90.3669 -232.228 -1501.08 PRESSAVG: 939700 648.012 28.8288 -40.3583 28.8288 424.954 -24.781 -55.2586 -20.5546 -1120.2 GPRESSAVG: 939700 655.411 25.7403 -28.0363 24.7109 423.071 -26.7086 -59.2401 -27.5128 -1121.89 ENERGY: 939700 6493.5899 12170.9339 5096.9159 236.5327 -113503.8585 1227.0761 1.6346 0.0000 35277.1268 -53000.0485 309.0762 -88277.1753 -52815.7142 309.0522 -12533.2655 -298.2634 455511.4936 -15.7438 -14.4679 SMD 939800 -10.99 -11.0041 1.36473 0 0 -374.125 PRESSURE: 939800 -11648 -101.561 -515.481 -101.561 -12522.5 -335.036 -528.786 -330.152 -13293.3 GPRESSURE: 939800 849.381 211.618 -353.218 172.109 257.78 -241.348 -240.056 -199.549 -1378.51 PRESSAVG: 939800 577.539 51.4454 -16.6736 51.4454 377.835 -33.4496 -31.0596 -29.8476 -933.932 GPRESSAVG: 939800 577.88 50.1961 -25.4669 58.0078 375.654 -39.3487 -25.2252 -27.0874 -934.27 ENERGY: 939800 6396.3915 12244.7448 5092.7598 256.3694 -113605.1897 1260.8067 1.1868 0.0000 35377.5674 -52975.3632 309.9562 -88352.9306 -52787.4957 309.1950 -12487.9113 -90.4487 455438.6529 7.1474 6.4213 SMD 939900 -11.0622 -10.6071 1.55262 0 0 -387.25 PRESSURE: 939900 -11555.1 144.712 -62.3958 144.712 -12552.1 -72.5535 -68.6337 -69.416 -12849.5 GPRESSURE: 939900 799.942 301.491 -50.1559 194.235 201.325 -42.1651 -189.902 -33.3722 -994.348 PRESSAVG: 939900 799.185 63.0668 -32.4033 63.0668 367.567 -100.599 -41.3336 -93.3756 -1145.62 GPRESSAVG: 939900 795.655 58.6334 -37.4068 52.9668 372.621 -112.791 -51.6947 -82.8068 -1155.87 ENERGY: 939900 6374.8651 12226.0486 5119.3575 253.3705 -113750.7461 1466.0305 1.8665 0.0000 35230.5705 -53078.6368 308.6683 -88309.2074 -52896.0818 309.1450 -12318.9146 2.3063 454390.2892 7.0445 4.1348 SMDTITLE: TS CURRENT_POSITION FORCE SMD 940000 -10.7581 -10.9044 1.24378 0 0 -365.861 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 940000 -11006.4 48.6348 202.397 48.6348 -12042.8 75.9042 207.617 79.8493 -13130 GPRESSURE: 940000 1050.24 -68.1594 98.4011 -57.5858 624.35 107.67 -3.59003 -42.4841 -939.869 PRESSAVG: 940000 775.083 109.548 -90.521 109.548 337.017 10.1452 -91.7883 14.1633 -1030.73 GPRESSAVG: 940000 771.182 100.995 -80.8989 107.894 332.511 28.9179 -92.8782 3.95445 -1023.9 TIMING: 940000 CPU: 21842.2, 0.0231684/step Wall: 21842.2, 0.0231684/step, 32.5645 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940000 6379.8009 12314.8525 5126.0564 236.0490 -113310.6950 997.4815 1.6349 0.0000 35164.5397 -53090.2801 308.0898 -88254.8198 -52903.6285 308.6492 -12059.7146 244.9070 454887.4602 27.1218 26.5970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 940000 WRITING COORDINATES TO DCD FILE AT STEP 940000 WRITING COORDINATES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART VELOCITIES SMD 940100 -11.2982 -10.4423 1.02321 0 0 -350.606 PRESSURE: 940100 -11005.5 4.28145 -128.11 4.28145 -11690.6 -3.29209 -127.366 10.3324 -12998.3 GPRESSURE: 940100 1199.31 -152.172 -88.6802 72.2648 711.815 155.49 -36.4897 128.87 -731.898 PRESSAVG: 940100 738.192 47.4436 69.2019 47.4436 422.253 3.82115 71.8573 16.6755 -1112.15 GPRESSAVG: 940100 750.6 57.3325 59.508 51.3044 419.119 2.70566 80.7817 21.695 -1110.09 ENERGY: 940100 6393.7317 12246.1489 5123.2238 245.8073 -113736.6013 1461.3297 1.9813 0.0000 35062.6150 -53201.7637 307.1968 -88264.3786 -53017.7546 309.1783 -11898.1330 393.0753 454873.1512 16.0978 19.8766 SMD 940200 -11.0019 -10.2706 0.500335 0 0 -314.346 PRESSURE: 940200 -11247.3 290.389 -101.51 290.389 -11495.1 349.934 -110.791 360.816 -13311.1 GPRESSURE: 940200 749.748 110.61 -164.263 223.695 453.207 312.116 54.336 314.89 -1069.37 PRESSAVG: 940200 725.743 60.5709 -88.1515 60.5709 450.834 22.4928 -94.1642 34.6179 -1154.49 GPRESSAVG: 940200 723.734 55.221 -79.6824 50.1164 447.238 15.0852 -98.032 29.5831 -1160.48 ENERGY: 940200 6403.7435 12335.9972 5148.3421 242.2588 -113470.9514 1136.8597 2.1332 0.0000 34902.0208 -53299.5959 305.7898 -88201.6168 -53116.0346 308.6419 -12017.8053 44.5275 455805.1679 7.3619 3.4979 LDB: ============= START OF LOAD BALANCING ============== 21891.2 LDB: ============== END OF LOAD BALANCING =============== 21891.2 SMD 940300 -11.217 -10.7777 0.805417 0 0 -335.613 PRESSURE: 940300 -11426.8 160.619 -189.914 160.619 -11539.2 230.943 -202.67 242.553 -13171.9 GPRESSURE: 940300 811.181 129.317 -218.016 -19.3968 692.319 321.928 -184.936 128.578 -933.26 PRESSAVG: 940300 659.822 173.98 -17.874 173.98 438.238 50.5761 -28.912 59.6068 -1083.56 GPRESSAVG: 940300 650.181 178.878 -28.6059 182.452 452.24 58.3702 -22.9655 52.8051 -1084.84 ENERGY: 940300 6361.5779 12247.9325 5066.5961 263.3214 -113811.5122 1458.2160 3.4952 0.0000 35125.0692 -53285.3039 307.7440 -88410.3731 -53097.8091 308.0426 -12045.9733 190.0798 455841.5263 4.8340 5.8597 LDB: ============= START OF LOAD BALANCING ============== 21893.6 LDB: TIME 21893.6 LOAD: AVG 1.53877 MAX 1.58383 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25522 LDB: TIME 21893.6 LOAD: AVG 1.53877 MAX 1.58383 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25522 LDB: ============== END OF LOAD BALANCING =============== 21893.6 SMD 940400 -11.1124 -11.0606 1.10938 0 0 -356.801 PRESSURE: 940400 -11755 -87.4793 -84.8565 -87.4793 -12032.1 -28.3292 -105.843 -6.90864 -13960.2 GPRESSURE: 940400 531.2 -152.757 -83.7794 -122.992 152.545 57.9955 -201.034 -1.64015 -1734.66 PRESSAVG: 940400 612.346 95.1912 -58.9201 95.1912 455.866 82.5749 -74.0121 96.7935 -1039.98 GPRESSAVG: 940400 613.111 103.715 -52.1055 102.152 443.746 74.8482 -78.4955 99.7195 -1030.22 ENERGY: 940400 6424.4676 12331.4859 5091.8310 250.2452 -113656.0891 1189.9892 4.3286 0.0000 35042.0531 -53321.6885 307.0167 -88363.7416 -53139.4165 308.4624 -12582.4508 -350.3034 455352.3441 9.4119 8.8798 SMD 940500 -11.3624 -11.1591 1.13844 0 0 -358.889 PRESSURE: 940500 -11782.4 193.289 -147.011 193.289 -11747.5 -124.471 -166.44 -101.762 -12752.6 GPRESSURE: 940500 661.315 24.3349 -60.7996 195.943 529.232 -57.2929 -166.972 -90.8927 -700.31 PRESSAVG: 940500 649.574 65.2903 -33.943 65.2903 414.297 155.087 -50.1397 173.095 -1039.99 GPRESSAVG: 940500 643.905 62.8087 -38.0784 59.7783 428.267 158.052 -51.9374 177.317 -1045.8 ENERGY: 940500 6443.0041 12064.1171 5093.0762 237.1809 -113777.2605 1203.6880 3.3551 0.0000 35447.9576 -53284.8814 310.5730 -88732.8390 -53094.6741 309.0282 -12094.1602 163.4122 454720.5046 7.9590 8.7902 SMD 940600 -11.0684 -11.116 1.23267 0 0 -365.506 PRESSURE: 940600 -11711.6 62.3723 278.198 62.3723 -11959 -26.416 253.85 -15.2839 -12439.8 GPRESSURE: 940600 642.99 259.253 222.746 -93.8166 385.477 10.1663 331.552 9.7332 -646.012 PRESSAVG: 940600 625.84 102.62 65.2891 102.62 344.221 147.071 45.2608 161.073 -981.805 GPRESSAVG: 940600 631.24 98.7087 73.0087 99.5758 337.844 144.652 42.8747 161.921 -983.057 ENERGY: 940600 6482.0844 12465.9701 5097.9881 264.3224 -113699.0860 1249.5040 3.4979 0.0000 34813.8401 -53321.8790 305.0172 -88135.7191 -53135.8328 308.2724 -12036.7974 127.4854 455289.0729 -3.9148 -4.6577 SMD 940700 -11.2243 -11.088 1.62888 0 0 -393.104 PRESSURE: 940700 -12089.4 42.6738 217.145 42.6738 -12052.1 112.211 201.21 115.457 -13269.8 GPRESSURE: 940700 277.957 95.0164 -16.0687 -152.205 404.453 155.881 -119.934 226.564 -1167.32 PRESSAVG: 940700 680.919 119.475 92.7708 119.475 315.991 139.946 75.9988 143.608 -1040.1 GPRESSAVG: 940700 682.68 120.861 86.2678 126.262 316.498 134.304 72.575 146.266 -1038.9 ENERGY: 940700 6413.8689 12255.1641 5046.6098 239.5767 -113821.7315 1217.4740 2.9581 0.0000 35320.3677 -53325.7123 309.4551 -88646.0800 -53139.3214 308.4176 -12470.4048 -161.6353 456048.0836 -14.3957 -13.2407 SMD 940800 -11.1283 -11.0084 1.26614 0 0 -367.971 PRESSURE: 940800 -11218.7 7.06559 -80.7458 7.06559 -11785.1 51.0984 -86.8347 52.0802 -12991.3 GPRESSURE: 940800 839.217 -31.9942 -233.37 -110.164 488.437 -64.5556 -248.575 5.59782 -915.224 PRESSAVG: 940800 514.437 68.9324 63.5233 68.9324 494.961 90.7728 51.2611 93.9371 -1024.73 GPRESSAVG: 940800 513.208 71.5143 71.2586 78.238 490.113 96.5708 48.0649 79.4073 -1021.15 ENERGY: 940800 6390.1797 12321.3135 5048.6078 248.3546 -113541.4739 1121.6896 3.4146 0.0000 34933.2760 -53474.6380 306.0636 -88407.9140 -53292.7803 308.8245 -11998.3803 137.4765 456716.5666 -5.1108 -5.9423 SMD 940900 -10.836 -10.8291 1.67043 0 0 -396.13 PRESSURE: 940900 -11910.6 407.191 45.6732 407.191 -12366.5 554.794 46.8164 559.03 -13442.1 GPRESSURE: 940900 494.901 286.172 168.732 196.175 89.0587 376.168 -35.4959 372.552 -1169.1 PRESSAVG: 940900 590.655 176.649 11.9707 176.649 408.465 136.509 9.7745 140.499 -1054.7 GPRESSAVG: 940900 589.154 172.619 5.81143 170.535 416.972 140.262 18.6892 139.361 -1050.28 ENERGY: 940900 6447.1930 12356.3503 5080.3732 252.3218 -114095.8483 1350.7911 1.9672 0.0000 35025.2991 -53581.5527 306.8699 -88606.8518 -53390.3826 306.9875 -12573.0673 -195.0470 456198.6664 -18.5267 -14.7185 SMD 941000 -10.7839 -10.7283 1.63426 0 0 -393.686 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 941000 -11683.1 394.219 1.02549 394.219 -12040.5 338.863 -9.46565 336.07 -12731.3 GPRESSURE: 941000 545.404 171.391 -53.7147 285.479 361.004 261.558 -53.618 199.252 -591.663 PRESSAVG: 941000 611.525 130.768 13.5036 130.768 542.548 221.342 6.19209 224.106 -1099.04 GPRESSAVG: 941000 614.934 135.099 1.59517 124.833 534.471 214.646 12.0289 236.965 -1106.34 TIMING: 941000 CPU: 21865.5, 0.0232687/step Wall: 21865.5, 0.0232687/step, 32.699 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 941000 6385.8938 12258.1503 5054.4763 262.7137 -113880.7487 1250.1651 1.8747 0.0000 35255.8527 -53411.6221 308.8899 -88667.4747 -53224.5646 308.7150 -12151.6344 104.9148 456383.9834 18.3446 14.3548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 941000 WRITING COORDINATES TO DCD FILE AT STEP 941000 WRITING COORDINATES TO RESTART FILE AT STEP 941000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 941000 FINISHED WRITING RESTART VELOCITIES SMD 941100 -11.422 -10.6457 1.60943 0 0 -392.031 PRESSURE: 941100 -10969.8 -146.596 27.937 -146.596 -11381.5 360.146 18.2114 370.678 -12427.1 GPRESSURE: 941100 835.094 -11.5201 26.8064 34.9945 853.523 69.6637 -40.7158 210.069 -405.642 PRESSAVG: 941100 549.438 136.341 29.1152 136.341 506.094 111.542 21.7744 114.007 -1066.5 GPRESSAVG: 941100 552.122 132.537 49.1064 149.141 505.606 114.583 13.6438 114.481 -1067.83 ENERGY: 941100 6322.7167 12167.0726 5107.7818 244.0256 -113864.0775 1439.6910 1.7209 0.0000 35268.7922 -53312.2766 309.0032 -88581.0688 -53125.9406 309.1821 -11592.7965 427.6586 454849.0924 -3.6569 -3.3663 SMD 941200 -11.5584 -10.5055 1.71073 0 0 -399.138 PRESSURE: 941200 -12163.4 -161.808 77.6742 -161.808 -11828.5 314.502 70.4817 319.14 -13544.7 GPRESSURE: 941200 25.9889 104.779 -32.4018 115.125 409.596 279.283 129.909 445.19 -1426.7 PRESSAVG: 941200 583.901 11.8794 83.6851 11.8794 599.275 105.108 72.4748 113.989 -1206.9 GPRESSAVG: 941200 582.264 12.6008 79.9747 9.25801 592.049 110.927 72.0873 113.284 -1205.32 ENERGY: 941200 6491.1577 12189.2967 5094.4544 235.7287 -113737.5371 1171.1525 2.2741 0.0000 35122.4432 -53431.0299 307.7210 -88553.4730 -53243.6920 308.0739 -12512.1953 -330.3717 455899.8464 -7.9093 -10.3369 SMD 941300 -11.4785 -10.7429 1.31615 0 0 -371.793 PRESSURE: 941300 -11713.1 -142.624 -134.335 -142.624 -11388.1 -209.208 -154.358 -202.406 -13353.7 GPRESSURE: 941300 748.422 161.573 -290.381 43.011 908.77 -46.9238 88.2039 -161.528 -1273.37 PRESSAVG: 941300 486.228 15.4607 62.0986 15.4607 605.545 41.9637 46.8959 44.7191 -1175.86 GPRESSAVG: 941300 494.759 14.3029 64.0525 13.0594 614.831 33.6233 46.4046 50.9077 -1174.1 ENERGY: 941300 6516.7526 12252.9496 5097.1898 253.8035 -113940.5395 1451.5979 2.6961 0.0000 34959.1094 -53406.4406 306.2900 -88365.5500 -53224.0669 308.4335 -12151.6508 127.9406 456215.6183 -28.0284 -21.5024 SMD 941400 -11.1167 -10.7487 1.56379 0 0 -389.068 PRESSURE: 941400 -12476.7 97.2594 17.3904 97.2594 -11250.8 364.992 -1.37719 375.21 -13896.4 GPRESSURE: 941400 516.326 281.503 234.708 -21.489 718.841 242.096 61.4813 214.633 -1596.37 PRESSAVG: 941400 582.883 108.912 29.9485 108.912 614.654 -32.7632 12.4907 -25.4929 -1259.25 GPRESSAVG: 941400 577.437 111.379 28.1688 105.574 618.736 -31.1435 19.7096 -41.7816 -1265.21 ENERGY: 941400 6433.4805 12273.3508 5129.9353 252.0895 -114069.3617 1358.2719 1.9844 0.0000 35179.6219 -53440.6274 308.2220 -88620.2493 -53252.1128 308.3029 -12541.2754 -120.3996 456263.1704 -20.5709 -23.0121 SMD 941500 -11.0255 -10.9805 1.65113 0 0 -395.205 PRESSURE: 941500 -12113.8 300.439 342.435 300.439 -11186.8 91.438 321.506 108.551 -13300.7 GPRESSURE: 941500 670.979 231.806 267.808 330.018 1027.32 57.2078 388.546 61.8485 -785.282 PRESSAVG: 941500 537.519 223.575 100.628 223.575 687.594 115.229 83.5099 126.728 -1205.64 GPRESSAVG: 941500 537.258 220.834 100.934 224.271 678.672 118.143 74.681 133.853 -1195.67 ENERGY: 941500 6386.5413 12289.9887 5116.6472 243.8005 -114277.7630 1533.1381 1.8679 0.0000 35232.9058 -53472.8734 308.6888 -88705.7793 -53279.5383 308.3821 -12200.4308 304.3389 454428.9345 6.4909 6.7536 SMD 941600 -10.9252 -10.9438 1.65791 0 0 -395.746 PRESSURE: 941600 -11872.4 107.841 -287.047 107.841 -11509 366.845 -301.38 382.23 -13263.9 GPRESSURE: 941600 719.614 25.1542 -153.217 172.357 918.639 240.355 -75.2121 217.494 -1142.27 PRESSAVG: 941600 652.102 159.353 51.6302 159.353 565.914 100.251 35.7939 116.253 -1179.89 GPRESSAVG: 941600 648.28 157.172 50.7541 153.234 568.971 102.525 38.1658 110.662 -1192.51 ENERGY: 941600 6331.0518 12288.9138 5043.4605 246.9069 -113782.4434 1207.2180 1.5700 0.0000 35219.1974 -53444.1250 308.5687 -88663.3224 -53260.2415 308.1359 -12215.1258 165.3267 456185.2701 12.7091 8.2469 SMD 941700 -10.9546 -10.9131 1.58492 0 0 -390.744 PRESSURE: 941700 -12264 -160.814 461.642 -160.814 -11735.1 -110.397 445.237 -87.9592 -13580.5 GPRESSURE: 941700 415.873 -184.198 394.716 -275.107 362.857 -141.712 252.458 -16.9667 -1468.51 PRESSAVG: 941700 568.531 45.4674 75.2763 45.4674 613.307 56.1378 60.6595 73.2216 -1226.01 GPRESSAVG: 941700 573.363 42.4345 71.999 48.7177 613.716 48.5772 69.568 76.9757 -1224.99 ENERGY: 941700 6452.8630 12319.0356 5055.1616 268.4557 -113779.3661 1229.4869 4.0146 0.0000 34977.9686 -53472.3801 306.4552 -88450.3486 -53285.9414 308.0056 -12526.5432 -229.9277 456925.3300 -14.7236 -12.6362 SMD 941800 -10.9117 -10.8818 1.66954 0 0 -396.693 PRESSURE: 941800 -11380.3 -9.31001 138.577 -9.31001 -11575.8 25.464 124.055 60.518 -13448.7 GPRESSURE: 941800 798.489 -17.171 10.8764 -35.6846 599.01 115.902 125.304 85.8946 -1482.51 PRESSAVG: 941800 698.876 -25.0691 8.13969 -25.0691 666.925 98.3666 -0.728074 126.919 -1213.6 GPRESSAVG: 941800 691.895 -22.5261 12.2057 -17.3437 666.764 104.838 -8.74063 125.325 -1208.04 ENERGY: 941800 6308.7598 12266.1236 5064.3192 251.0728 -113846.9308 1344.9902 5.1634 0.0000 35171.8152 -53434.6865 308.1536 -88606.5017 -53239.6210 308.2087 -12134.9527 -28.3357 456069.2092 50.7329 50.2066 SMD 941900 -10.8291 -10.8282 1.81878 0 0 -407.132 PRESSURE: 941900 -11691.9 280.29 -124.453 280.29 -11456.2 -145.911 -135.723 -117.918 -13632.2 GPRESSURE: 941900 650.707 276.117 -79.4073 334.167 601.027 -31.5724 -152.207 -148.493 -1503.44 PRESSAVG: 941900 700.362 24.9143 43.9302 24.9143 632.334 53.781 27.321 84.008 -1360.42 GPRESSAVG: 941900 700.765 18.1177 39.6382 31.2537 626.446 56.1498 29.9204 92.3641 -1358.53 ENERGY: 941900 6347.7200 12336.8734 5065.4027 247.3921 -113646.3194 1290.8866 4.0902 0.0000 34902.3966 -53451.5577 305.7931 -88353.9543 -53262.3017 307.0468 -12260.0792 -83.9005 455705.6401 -9.2404 -10.4416 SMD 942000 -11.0585 -10.9638 1.75797 0 0 -402.976 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 942000 -11348.1 -160.95 203.745 -160.95 -11456.6 -197.863 202.649 -179.849 -13441.4 GPRESSURE: 942000 698.734 -133.122 -2.10924 -20.0146 616.856 -269.927 -6.2422 -298.435 -1154.23 PRESSAVG: 942000 635.027 -6.15614 -20.8992 -6.15614 592.883 29.2621 -22.0415 49.3429 -1240.2 GPRESSAVG: 942000 634.777 5.97332 -12.824 -12.7458 603.663 27.0632 -21.9962 36.3706 -1241.28 TIMING: 942000 CPU: 21888.7, 0.0232448/step Wall: 21888.7, 0.0232448/step, 32.6589 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 942000 6429.4690 12279.3711 5060.4298 246.8929 -113525.9609 1036.1003 2.7760 0.0000 35036.0804 -53434.8414 306.9643 -88470.9218 -53246.6240 307.1970 -12082.0496 53.7871 454907.4469 -4.0959 -0.9478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 942000 WRITING COORDINATES TO DCD FILE AT STEP 942000 WRITING COORDINATES TO RESTART FILE AT STEP 942000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 942000 FINISHED WRITING RESTART VELOCITIES SMD 942100 -11.0935 -10.9763 1.47925 0 0 -383.681 PRESSURE: 942100 -12330.7 205.54 449.881 205.54 -12183.2 305.028 464.631 316.487 -14063.2 GPRESSURE: 942100 -78.5177 42.4139 329.058 216.633 41.5702 338.05 251.796 348.46 -1806 PRESSAVG: 942100 579.345 -52.6896 11.4497 -52.6896 594.784 -1.38254 20.3035 9.37082 -1117.28 GPRESSAVG: 942100 579.1 -48.7411 1.12306 -60.2708 594.043 -5.00337 17.0869 3.41802 -1117.81 ENERGY: 942100 6480.6737 12212.3549 5074.6857 237.7383 -113623.1205 1049.7317 3.8048 0.0000 35099.0241 -53465.1074 307.5158 -88564.1315 -53278.4891 307.7896 -12859.0359 -614.3171 455826.1191 18.9512 18.4450 SMD 942200 -11.005 -11.1599 1.74318 0 0 -402.087 PRESSURE: 942200 -11164.8 208.92 94.0191 208.92 -11306.6 -132.732 108.416 -115.102 -12878.1 GPRESSURE: 942200 1209.35 158.292 150.587 86.8101 917.708 84.2007 -19.8741 -9.2683 -883.533 PRESSAVG: 942200 659.334 56.4017 69.5686 56.4017 505.58 -43.1437 83.3227 -26.8591 -1235.07 GPRESSAVG: 942200 657.087 49.7421 75.5065 61.1569 504.714 -50.2583 85.0335 -14.1172 -1235.25 ENERGY: 942200 6506.5171 12092.9717 5084.3238 226.4547 -113935.9448 1321.0768 3.5871 0.0000 35318.5613 -53382.4523 309.4393 -88701.0136 -53197.4180 308.1065 -11783.1843 414.5088 454283.0687 -23.3838 -24.4826 SMD 942300 -11.1042 -11.1091 1.69562 0 0 -398.853 PRESSURE: 942300 -11808.2 8.40018 -6.29133 8.40018 -11679.8 15.1696 -7.04488 40.3381 -13590.9 GPRESSURE: 942300 520.938 42.3836 -188.207 -37.1316 532.788 -6.26564 -69.7453 137.174 -1666.77 PRESSAVG: 942300 701.308 44.7749 38.152 44.7749 479.622 1.66056 44.519 27.2757 -1154.65 GPRESSAVG: 942300 708.548 43.9852 37.7119 48.8401 474.78 6.04162 31.5232 19.0068 -1153.02 ENERGY: 942300 6413.6670 12176.7939 5019.6803 239.3283 -113241.9150 907.9972 2.2254 0.0000 35083.3712 -53398.8516 307.3787 -88482.2229 -53204.6088 307.4017 -12359.6565 -204.3471 454940.6677 8.7599 10.1023 SMD 942400 -11.0837 -10.9613 1.98889 0 0 -419.298 PRESSURE: 942400 -11740.6 -197.84 -73.137 -197.84 -12225.9 -103.208 -81.2016 -76.7344 -13792.4 GPRESSURE: 942400 563.648 -99.0937 -3.94689 -134.583 66.4646 -243.206 -315.522 18.9098 -1128.8 PRESSAVG: 942400 574.831 -59.8886 0.506888 -59.8886 504.853 -8.61427 -0.975085 11.9687 -1166.35 GPRESSAVG: 942400 576.044 -63.4032 2.07499 -53.8494 505.38 -12.6515 3.04021 21.7674 -1164.25 ENERGY: 942400 6467.4341 12264.6118 5110.2018 246.2396 -113643.6273 1106.5368 2.9265 0.0000 35040.5584 -53405.1182 307.0036 -88445.6767 -53219.0809 307.6391 -12586.2782 -166.2286 453943.1747 -28.8898 -27.6075 SMD 942500 -11.0702 -11.0124 2.06017 0 0 -424.32 PRESSURE: 942500 -11525.1 -11.0871 110.405 -11.0871 -11320.9 57.5989 102.933 84.1471 -13091.2 GPRESSURE: 942500 966.556 72.6342 -140.449 -125.41 732.542 78.0133 34.0771 159.379 -822.427 PRESSAVG: 942500 598.714 -25.5002 27.6856 -25.5002 561.364 -36.4924 26.3551 -12.9108 -1172.85 GPRESSAVG: 942500 602.345 -15.4255 18.6068 -30.9493 557.474 -33.4743 30.6158 -11.7685 -1183.6 ENERGY: 942500 6380.2122 12280.2167 5048.6162 263.7301 -113460.8586 1146.0421 2.8784 0.0000 34979.2723 -53359.8907 306.4666 -88339.1630 -53174.9191 307.7069 -11979.0524 292.2234 454738.7073 -4.2576 -7.9266 SMD 942600 -11.2064 -11.2329 1.71882 0 0 -400.673 PRESSURE: 942600 -12291.2 -57.0744 -68.8833 -57.0744 -11487.3 51.4635 -77.0442 71.4715 -13561.8 GPRESSURE: 942600 167.959 34.1081 -171.712 -112.532 700.346 163.514 -21.3511 -5.43932 -1293.85 PRESSAVG: 942600 588.005 -36.0871 102.746 -36.0871 624.944 -7.59339 93.7863 18.1391 -1169.43 GPRESSAVG: 942600 586.116 -41.2101 104.655 -44.2525 628.871 -4.02001 105.491 11.7151 -1161.59 ENERGY: 942600 6528.9471 12226.8411 5094.0291 240.4276 -113689.9783 1201.6530 1.9674 0.0000 35064.6965 -53331.4165 307.2151 -88396.1130 -53151.4751 308.1758 -12446.7744 -141.8473 454046.3792 14.5049 17.7991 SMD 942700 -11.0114 -10.8937 1.48926 0 0 -384.793 PRESSURE: 942700 -12136.2 -99.0706 110.5 -99.0706 -11781.9 -509.141 99.8511 -487.506 -13170.5 GPRESSURE: 942700 187.067 41.1805 62.3945 -74.0223 469.628 -191.785 -12.9439 -174.474 -942.343 PRESSAVG: 942700 609.978 34.8813 -8.74233 34.8813 555.711 -113.971 -19.3812 -94.7021 -1219.98 GPRESSAVG: 942700 610.999 35.4608 -0.181175 33.5991 553.347 -128.853 -31.9966 -83.0673 -1223.56 ENERGY: 942700 6417.6534 12197.4224 5112.4248 254.4554 -113810.4101 1186.2936 2.7234 0.0000 35312.6383 -53326.7989 309.3874 -88639.4371 -53139.6621 308.1932 -12362.8694 -95.2162 455034.7587 -18.0984 -19.7368 SMD 942800 -11.0015 -10.8089 2.01558 0 0 -421.431 PRESSURE: 942800 -11341.2 -194.569 143.376 -194.569 -11266.3 -263.156 132.822 -250.675 -13456.9 GPRESSURE: 942800 796.034 -0.0240393 -162.281 -88.5015 735.362 -132.181 10.9627 -93.2292 -1094.55 PRESSAVG: 942800 584.724 20.2207 -11.0631 20.2207 652.656 -96.6636 -21.3018 -82.7665 -1143.02 GPRESSAVG: 942800 578.046 16.2047 -20.9937 21.0204 647.913 -77.1334 -8.86289 -95.5309 -1141.27 ENERGY: 942800 6487.9452 12350.7900 5106.6482 237.7869 -113695.7971 1197.9824 2.0808 0.0000 35022.5490 -53290.0146 306.8458 -88312.5636 -53113.0034 308.6518 -12021.4687 145.6145 455390.9232 31.4523 28.2301 SMD 942900 -11.0081 -11.0779 1.90193 0 0 -413.604 PRESSURE: 942900 -11067.6 -156.123 337.069 -156.123 -11604.9 -343.856 337.799 -332.196 -13027.1 GPRESSURE: 942900 923.251 -186.36 348.115 -154.872 584.293 -318.64 253.952 -186.162 -992.652 PRESSAVG: 942900 604.109 -45.6767 81.5864 -45.6767 480.495 -78.7993 75.4101 -63.8431 -1124.68 GPRESSAVG: 942900 608.199 -48.3553 78.672 -45.3018 485.766 -94.1476 63.0509 -56.2926 -1129.2 ENERGY: 942900 6328.6182 12191.8701 5091.5947 242.5475 -113788.6862 1309.3925 2.0824 0.0000 35352.8728 -53269.7079 309.7399 -88622.5807 -53068.9659 308.2308 -11899.8626 171.6309 453342.5509 -13.3602 -11.7451 SMD 943000 -11.2247 -11.119 1.50915 0 0 -386.383 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 943000 -11104.2 -248.02 215.992 -248.02 -11752.6 -106.278 214.313 -96.7381 -12904.6 GPRESSURE: 943000 785.4 -146.321 332.293 -112.709 377.731 -135.297 211.833 -129.337 -1104.45 PRESSAVG: 943000 702.759 -133.389 87.6628 -133.389 388.486 9.06325 87.3343 19.5439 -1130.65 GPRESSAVG: 943000 701.025 -122.395 95.4018 -138.577 400.764 18.241 94.0567 25.9001 -1136.03 TIMING: 943000 CPU: 21911.8, 0.0230984/step Wall: 21911.8, 0.0230984/step, 32.4468 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 943000 6358.4096 12305.2127 5049.3726 229.8790 -113323.9546 1040.1151 2.1876 0.0000 34997.4612 -53341.3167 306.6260 -88338.7779 -53151.6276 307.9263 -11920.4822 19.5592 454074.8739 -13.1346 -11.4149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 943000 WRITING COORDINATES TO DCD FILE AT STEP 943000 WRITING COORDINATES TO RESTART FILE AT STEP 943000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 943000 FINISHED WRITING RESTART VELOCITIES SMD 943100 -11.0426 -10.975 1.75433 0 0 -403.487 PRESSURE: 943100 -12238.4 -272.016 -47.6281 -272.016 -12090.6 105.077 -69.5015 126.45 -13640.7 GPRESSURE: 943100 248.105 -164.177 -23.2788 -146.2 513.278 -82.9916 -288.417 172.419 -1539.4 PRESSAVG: 943100 739.26 -126.754 -13.6112 -126.754 470.922 -48.0122 -23.4468 -34.5249 -1152.63 GPRESSAVG: 943100 743.902 -133.241 -13.0988 -122.214 468.277 -54.5083 -33.0808 -40.1954 -1137.51 ENERGY: 943100 6423.2300 12268.2887 5079.9630 239.3531 -113787.2449 1309.8502 5.0553 0.0000 35180.0904 -53281.4141 308.2261 -88461.5045 -53091.6609 308.5203 -12656.5861 -259.3391 453473.3707 19.1857 24.8909 SMD 943200 -11.4429 -11.1158 1.63983 0 0 -395.601 PRESSURE: 943200 -11640 -153.188 -109.819 -153.188 -11827.4 -126.318 -131.474 -103.88 -12609.4 GPRESSURE: 943200 1016.68 28.5703 -275.326 3.12221 849.073 -113.019 -265.196 8.5864 -350.724 PRESSAVG: 943200 699.408 -82.8914 48.0228 -82.8914 444.198 -13.347 27.026 7.28421 -1156.31 GPRESSAVG: 943200 698.619 -84.6621 37.5952 -89.4508 445.585 -11.8673 30.4831 3.85612 -1160.85 ENERGY: 943200 6386.1657 12281.7045 5132.5415 247.5591 -113828.1138 1294.0548 6.6867 0.0000 35232.3549 -53247.0464 308.6840 -88479.4014 -53063.7323 308.9707 -12025.5743 505.0092 453771.1886 -4.2365 -5.5485 SMD 943300 -11.1976 -10.8557 1.88915 0 0 -412.994 PRESSURE: 943300 -11749.2 -344.287 -145.494 -344.287 -12490.7 -271.399 -165.106 -244.943 -13642.3 GPRESSURE: 943300 525.578 -289.06 -449.08 -74.111 71.8873 20.6724 -155.65 44.5425 -1594.61 PRESSAVG: 943300 645.609 -91.1021 -86.0578 -91.1021 452.068 -124.081 -105.19 -98.3051 -1071.9 GPRESSAVG: 943300 639.613 -97.8893 -77.9946 -85.194 444.439 -114.812 -95.1837 -92.334 -1075.31 ENERGY: 943300 6464.0716 12229.5166 5079.5749 259.3972 -113626.1020 1166.1427 6.5606 0.0000 35160.7761 -53260.0622 308.0569 -88420.8383 -53072.0619 308.7315 -12627.4098 -332.3816 454486.7826 8.5936 2.9132 SMD 943400 -11.1965 -11.151 1.42855 0 0 -381.061 PRESSURE: 943400 -11293.5 300.7 196.094 300.7 -12361.8 -276.34 169.903 -257.058 -13165.8 GPRESSURE: 943400 735.428 309.709 -10.9243 257.406 396.612 -66.2718 159.179 -228.174 -1216.03 PRESSAVG: 943400 674.118 -9.47411 84.3547 -9.47412 455.976 -114.842 63.6707 -93.519 -1132.06 GPRESSAVG: 943400 664.382 -9.31934 77.0643 -14.4064 459.018 -111.424 57.9183 -106.302 -1122.95 ENERGY: 943400 6432.0309 12193.4217 5144.2701 249.2448 -113616.5911 1184.2662 5.4695 0.0000 35195.6575 -53212.2303 308.3625 -88407.8878 -53019.1869 309.0878 -12273.7098 -27.9951 455219.9224 -0.6543 0.1511 SMD 943500 -11.4313 -10.6312 1.56898 0 0 -390.887 PRESSURE: 943500 -11066.7 -150.176 -118.602 -150.176 -12018.5 -71.1772 -137.452 -45.295 -13143.5 GPRESSURE: 943500 994.669 -60.3978 -38.7019 -219.201 536.562 -54.2925 -57.3281 -29.2894 -1334.56 PRESSAVG: 943500 678.045 32.66 -36.6056 32.66 390.648 -147.617 -60.6904 -124.754 -1046.05 GPRESSAVG: 943500 688.934 46.7484 -30.2492 23.5749 390.884 -163.316 -53.9788 -114.218 -1045.82 ENERGY: 943500 6395.6057 12233.1794 5082.5949 235.3399 -113753.8714 1225.6612 5.5108 0.0000 35406.5786 -53169.4009 310.2104 -88575.9795 -52993.1089 308.7314 -12076.2259 65.5575 454933.7461 7.5480 11.3316 SMD 943600 -10.8126 -10.8465 1.02868 0 0 -353.417 PRESSURE: 943600 -11791 225.978 -69.0094 225.978 -12171.6 135.35 -72.8226 147.62 -13231 GPRESSURE: 943600 552.417 217.633 -117.815 130.145 364.394 193.902 19.0621 413.01 -1162.85 PRESSAVG: 943600 626.976 15.2404 -45.7015 15.2404 419.706 -55.916 -57.5467 -36.7007 -994.321 GPRESSAVG: 943600 624.013 2.19344 -42.5991 27.6479 419.082 -48.6875 -62.914 -35.8824 -998.502 ENERGY: 943600 6423.4910 12187.5621 5088.5489 228.4561 -113636.7119 1159.5778 2.5417 0.0000 35348.5165 -53198.0179 309.7017 -88546.5344 -53007.9442 308.8485 -12397.8395 -82.0145 455165.0847 17.4536 14.8645 SMD 943700 -10.9807 -10.4553 1.34909 0 0 -375.749 PRESSURE: 943700 -11691.6 194.297 194.893 194.297 -12298 -239.616 201.843 -224.371 -13513.6 GPRESSURE: 943700 688.974 93.6741 286.531 42.7101 164.018 -61.5331 59.197 -70.251 -1349.08 PRESSAVG: 943700 663.038 104.298 45.1903 104.298 450.674 -12.7648 47.2896 1.48364 -1111.2 GPRESSAVG: 943700 665.963 110.137 42.4626 106.442 447.361 -15.7607 53.611 9.10888 -1113.45 ENERGY: 943700 6424.7858 12196.5274 5094.4431 234.7864 -113703.0386 1242.5618 3.4845 0.0000 35343.5109 -53162.9387 309.6579 -88506.4496 -52973.2026 309.2890 -12501.0685 -165.3623 455225.2002 0.8372 -0.0438 SMD 943800 -11.1628 -10.4011 1.04796 0 0 -354.896 PRESSURE: 943800 -11400.6 136.485 -151.665 136.485 -11998.7 -256.661 -159.582 -252.41 -13362.7 GPRESSURE: 943800 803.745 142.048 -131.443 33.3716 355.524 -74.619 75.3506 111.073 -1112.26 PRESSAVG: 943800 779.188 -28.6312 -23.2437 -28.6312 487.138 -130.81 -22.0286 -120.93 -1151.48 GPRESSAVG: 943800 772.33 -29.4965 -28.1902 -24.1125 491.023 -130.257 -37.8221 -120.343 -1150.18 ENERGY: 943800 6489.3223 12239.8546 5145.0690 236.2185 -113873.0586 1355.0403 2.9061 0.0000 35364.4826 -53040.1652 309.8416 -88404.6478 -52853.1623 309.8867 -12253.9982 15.6708 455694.0740 38.2827 37.7250 SMD 943900 -11.0041 -10.2277 1.38078 0 0 -378.089 PRESSURE: 943900 -11659.6 153.135 -69.1833 153.135 -11126.1 -158.79 -80.7035 -146.587 -13599.5 GPRESSURE: 943900 746.43 -61.0806 -51.1933 253.925 834.814 -22.0196 -110.149 91.0834 -1366.25 PRESSAVG: 943900 682.786 94.3341 52.6762 94.3341 415.498 14.6831 41.7101 24.3665 -1170.45 GPRESSAVG: 943900 690.84 93.7119 54.9214 99.4225 409.251 20.0894 52.6349 19.7426 -1165.58 ENERGY: 943900 6333.9031 12155.1491 5126.0121 255.5126 -113504.4260 1201.9569 3.7631 0.0000 35463.8971 -52964.2320 310.7126 -88428.1291 -52765.9457 309.6516 -12128.3930 71.6659 456428.3577 -24.0569 -21.8304 SMD 944000 -11.0128 -10.5533 1.28225 0 0 -371.313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 944000 -11055.6 252.148 227.079 252.148 -11394.3 -49.0588 206.802 -23.038 -13580.5 GPRESSURE: 944000 951.066 13.265 272.536 307.935 614.384 -148.533 83.857 -267.954 -1449.68 PRESSAVG: 944000 650.392 93.2458 45.3324 93.2458 579.106 -3.40864 30.505 16.5605 -1135.59 GPRESSAVG: 944000 642.312 88.025 43.6448 91.875 570.045 -12.7401 26.7497 16.7367 -1140.35 TIMING: 944000 CPU: 21935, 0.0232101/step Wall: 21935, 0.0232101/step, 32.5973 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 944000 6392.1451 12276.3878 5047.6870 243.3392 -113313.5829 1168.9942 6.2630 0.0000 35287.6236 -52891.1431 309.1682 -88178.7667 -52706.4557 309.2824 -12010.1486 38.5917 455983.7945 31.3017 24.0036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 944000 WRITING COORDINATES TO DCD FILE AT STEP 944000 WRITING COORDINATES TO RESTART FILE AT STEP 944000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 944000 FINISHED WRITING RESTART VELOCITIES SMD 944100 -11.4337 -10.4861 1.58097 0 0 -392.137 PRESSURE: 944100 -11552.6 148.584 -0.913707 148.584 -11500.3 68.1824 -16.3831 88.6464 -13398.4 GPRESSURE: 944100 541.338 130.589 -48.3611 222.846 632.83 113.893 -87.9639 103.11 -1058.18 PRESSAVG: 944100 675.507 -43.6538 -77.611 -43.6538 558.791 -128.718 -97.1953 -105.487 -1233.29 GPRESSAVG: 944100 676.756 -31.7439 -72.9964 -47.3305 571.15 -138.693 -100.379 -95.6926 -1237.55 ENERGY: 944100 6395.7936 12261.6576 5050.3808 245.3243 -113524.4192 1279.8212 6.4219 0.0000 35361.6543 -52923.3655 309.8168 -88285.0199 -52739.1430 309.9150 -12150.4305 38.6617 455666.9514 0.3350 3.4520 SMD 944200 -10.9505 -10.7381 1.91606 0 0 -415.489 PRESSURE: 944200 -11357.3 -219.962 234.397 -219.962 -11550.1 185.118 213.406 204.12 -13671.3 GPRESSURE: 944200 560.859 116.609 288.932 134.902 529.913 20.7938 209.942 196.116 -1452.58 PRESSAVG: 944200 651.306 35.8028 17.2972 35.8028 631.463 -122.248 -2.29038 -102.223 -1345.4 GPRESSAVG: 944200 655.109 31.758 18.6197 27.9832 627.34 -109.676 -2.13309 -102.615 -1342.57 ENERGY: 944200 6509.1969 12206.7996 5006.9559 246.3826 -113394.3587 978.7679 4.7309 0.0000 35483.1470 -52958.3779 310.8813 -88441.5249 -52766.4532 310.6537 -12192.8751 -120.6009 455941.0099 -20.8769 -20.0418 LDB: ============= START OF LOAD BALANCING ============== 21984.1 LDB: ============== END OF LOAD BALANCING =============== 21984.1 SMD 944300 -11.3013 -10.6432 1.72848 0 0 -402.525 PRESSURE: 944300 -11526.2 -187.812 306.068 -187.812 -11384.3 -170.796 300.592 -147.163 -13839.4 GPRESSURE: 944300 476.518 -33.9631 175.108 30.6309 686.912 -199.569 358.838 -148.088 -1665.18 PRESSAVG: 944300 619.72 0.730215 24.2408 0.730215 754.982 29.1068 13.545 49.7539 -1281.67 GPRESSAVG: 944300 620.154 -6.2241 18.762 0.743529 761.978 39.1752 22.6974 40.9643 -1287.23 ENERGY: 944300 6476.8198 12378.3774 5011.2700 254.9380 -113542.3256 1135.6864 5.3522 0.0000 35290.3552 -52989.5266 309.1921 -88279.8818 -52803.5001 310.0897 -12249.9584 -167.2485 455565.5131 31.0113 31.6353 LDB: ============= START OF LOAD BALANCING ============== 21986.4 LDB: TIME 21986.4 LOAD: AVG 1.54362 MAX 1.5886 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25915 LDB: TIME 21986.4 LOAD: AVG 1.54362 MAX 1.5886 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25915 LDB: ============== END OF LOAD BALANCING =============== 21986.4 SMD 944400 -11.2524 -10.5173 1.42943 0 0 -381.817 PRESSURE: 944400 -11662.5 -18.7326 -207.555 -18.7326 -11631.9 -152.792 -217.125 -133.954 -13996.5 GPRESSURE: 944400 614.265 6.55893 -182.017 -193.27 713.147 -177.924 -80.6893 -60.1457 -1579.08 PRESSAVG: 944400 599.538 94.0866 102.027 94.0866 704.09 -49.9721 96.4623 -29.5487 -1380.25 GPRESSAVG: 944400 604.721 93.0881 104.454 100.439 706.169 -61.3121 93.2375 -33.9074 -1375.46 ENERGY: 944400 6447.1372 12284.0999 5104.3344 259.2686 -113459.8410 1108.4272 4.8031 0.0000 35339.5782 -52912.1923 309.6234 -88251.7705 -52731.9583 310.1870 -12430.3034 -83.8898 455378.6849 -25.5404 -21.5229 SMD 944500 -10.8763 -10.7044 1.64928 0 0 -397.161 PRESSURE: 944500 -11325.1 53.3679 -48.6013 53.3679 -11864.6 356.091 -57.2598 367.077 -13587.2 GPRESSURE: 944500 1198.69 129.995 -204.842 -50.7191 653.155 276.025 -232.141 185.073 -1244.73 PRESSAVG: 944500 738.846 45.9612 61.9494 45.9612 580.915 -6.04515 54.882 8.43463 -1286.62 GPRESSAVG: 944500 739.846 51.7129 65.4437 41.5619 579.953 -7.11664 45.1454 7.95283 -1292.14 ENERGY: 944500 6529.6843 12316.9281 5112.4603 253.7860 -113751.7230 1345.4061 3.3554 0.0000 35326.9186 -52863.1841 309.5125 -88190.1027 -52680.3625 310.2677 -12258.9818 202.3732 455109.3853 11.0488 9.2183 SMD 944600 -10.9285 -10.5982 1.39456 0 0 -379.533 PRESSURE: 944600 -11298.6 146.296 147.406 146.296 -11387.8 -207.932 150.339 -199.92 -14045.4 GPRESSURE: 944600 937.146 125.516 75.1368 52.2108 743.077 -137.848 -62.2396 -68.7366 -1547.5 PRESSAVG: 944600 733.74 113.078 86.9099 113.078 543.098 57.1192 86.5843 66.8929 -1286.92 GPRESSAVG: 944600 731.082 125.645 77.8172 102.813 535.918 65.4185 88.2851 69.3159 -1281.22 ENERGY: 944600 6442.0939 12249.5773 5101.4851 241.3957 -113624.9487 1275.3258 3.1540 0.0000 35480.8525 -52831.0645 310.8612 -88311.9170 -52641.0116 310.1605 -12243.9501 44.2425 455148.7486 -3.3595 -4.7412 SMD 944700 -11.106 -10.8949 1.64424 0 0 -396.95 PRESSURE: 944700 -11834.2 269.358 135.216 269.358 -11123.5 -48.1667 145.498 -39.0375 -13672.6 GPRESSURE: 944700 628.207 158.775 194.577 66.1984 761.396 -37.7882 -17.6567 101.948 -1404.73 PRESSAVG: 944700 569.492 50.7445 97.5577 50.7445 729.343 -42.7323 106.87 -34.6403 -1253.92 GPRESSAVG: 944700 565.168 39.0073 104.039 66.9428 726.385 -51.7396 112.54 -38.3644 -1260.7 ENERGY: 944700 6468.6327 12332.8064 5050.2064 244.7543 -113737.2717 1478.5916 1.7293 0.0000 35336.3898 -52824.1612 309.5955 -88160.5510 -52632.2230 310.0880 -12210.1143 -5.0437 455005.2822 14.9719 10.2828 SMD 944800 -11.1968 -10.6037 1.43707 0 0 -382.626 PRESSURE: 944800 -11533.5 38.8109 26.5216 38.8109 -11209.2 -108.921 26.9143 -87.6963 -12875.8 GPRESSURE: 944800 951.116 -39.232 23.6946 -44.6636 886.09 -264.475 134.485 -266.712 -897.919 PRESSAVG: 944800 619.669 41.6866 88.2538 41.6866 558.336 13.1721 94.6362 30.3035 -1174.8 GPRESSAVG: 944800 621.374 40.7521 86.3867 32.6913 557.106 12.3852 91.9682 30.8847 -1169.14 ENERGY: 944800 6536.4124 12268.4388 5146.5611 240.9754 -113794.1042 1508.6482 2.2941 0.0000 35323.1905 -52767.5838 309.4798 -88090.7742 -52580.6581 310.6569 -11872.8149 313.0957 455035.6802 1.0694 3.1126 SMD 944900 -11.3057 -10.532 1.19399 0 0 -365.806 PRESSURE: 944900 -11702.4 -123.354 -73.5558 -123.354 -11643.6 346.328 -66.4363 358.59 -12936.9 GPRESSURE: 944900 544.582 56.8374 -68.4587 -146.461 337.625 239.339 16.1266 175.793 -928.288 PRESSAVG: 944900 586.747 39.067 143.883 39.067 607.754 -43.1393 149.639 -28.0591 -1213.95 GPRESSAVG: 944900 582.245 48.9101 150.041 43.3029 616.377 -41.4014 155.038 -33.702 -1216.78 ENERGY: 944900 6387.2265 12291.6632 5166.8400 241.9350 -113554.0638 1329.8110 2.0980 0.0000 35488.9248 -52645.5652 310.9319 -88134.4900 -52457.3103 309.9883 -12094.3106 -15.3603 455028.8216 -6.4830 -6.0532 SMD 945000 -11.1161 -10.0535 1.34347 0 0 -376.262 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 945000 -11279.8 68.6761 -27.0909 68.6761 -11205.8 -112.408 -15.5255 -100.63 -13374.6 GPRESSURE: 945000 791.276 -83.2248 47.7202 93.8543 548.242 -54.4058 33.9844 52.4721 -1123.55 PRESSAVG: 945000 629.548 -8.82724 74.3744 -8.82724 592.059 -111.844 83.1886 -100.294 -1166.66 GPRESSAVG: 945000 640.895 -17.8294 64.1153 -8.05575 587.045 -106.095 83.9296 -82.2235 -1159.21 TIMING: 945000 CPU: 21958.2, 0.0232159/step Wall: 21958.2, 0.0232159/step, 32.599 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 945000 6478.2440 12272.7500 5131.5947 251.5113 -113536.5611 1271.1314 3.2178 0.0000 35360.1951 -52767.9167 309.8040 -88128.1119 -52577.1084 310.8375 -11953.3891 71.9909 455017.2781 18.3143 22.9084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 945000 WRITING COORDINATES TO DCD FILE AT STEP 945000 WRITING COORDINATES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART VELOCITIES SMD 945100 -11.9229 -10.2278 0.941656 0 0 -348.413 PRESSURE: 945100 -11977.1 -162.379 174.473 -162.379 -12095.7 32.6037 184.366 47.8813 -13471.9 GPRESSURE: 945100 184.831 -55.6655 252.369 92.303 -89.2979 21.0408 327.748 -51.1325 -1594.47 PRESSAVG: 945100 696.811 67.5738 35.7821 67.5738 515.99 -51.1686 47.1802 -36.5953 -1149.02 GPRESSAVG: 945100 694.01 60.075 43.803 54.8634 520.672 -55.4013 41.4367 -50.0659 -1146.87 ENERGY: 945100 6508.1384 12434.1794 5109.1954 247.4941 -113318.7918 1006.4750 3.5350 0.0000 35226.3322 -52783.4424 308.6312 -88009.7745 -52594.3817 310.3198 -12514.9389 -499.6467 456078.0465 21.2619 22.6029 SMD 945200 -11.8098 -9.90462 1.3815 0 0 -379.043 PRESSURE: 945200 -11812 104.757 -97.8327 104.757 -11579 -282.759 -88.9626 -268.787 -12485.8 GPRESSURE: 945200 953.715 172.868 -0.426869 121.011 936.417 -235.235 91.1643 -382.685 -531.035 PRESSAVG: 945200 507.958 32.9581 58.7377 32.9581 445.168 -12.6092 69.6875 0.0021339 -1084.4 GPRESSAVG: 945200 513.578 28.301 65.2197 50.0485 442.819 -8.40215 62.4438 3.72419 -1090.67 ENERGY: 945200 6414.5455 12346.2090 5124.1784 254.9832 -113673.2264 1449.8167 3.3890 0.0000 35320.5756 -52759.5290 309.4569 -88080.1046 -52575.8803 309.7579 -11958.9121 453.0322 455238.6194 -43.7582 -44.7589 SMD 945300 -11.6035 -10.3793 1.72685 0 0 -403.107 PRESSURE: 945300 -11911.6 -102.933 -59.8463 -102.933 -12114.1 -33.8487 -55.6299 -25.2918 -13585.8 GPRESSURE: 945300 581.693 4.25357 51.9362 25.8611 573.951 38.4781 32.5636 26.0623 -1193.02 PRESSAVG: 945300 537.751 44.7103 -1.77638 44.7103 589.041 -58.3109 7.48266 -46.0122 -1109.11 GPRESSAVG: 945300 526.755 57.0191 -3.69562 38.0753 595.788 -62.1003 14.8729 -40.4733 -1114.12 ENERGY: 945300 6437.9318 12231.9636 5062.0246 249.0223 -113451.5816 1225.9469 3.0296 0.0000 35488.5889 -52753.0739 310.9289 -88241.6628 -52564.7838 310.3933 -12537.1555 -12.4576 455263.2472 5.8952 2.8080 SMD 945400 -10.6112 -10.9455 1.45473 0 0 -384.27 PRESSURE: 945400 -12484.1 141.879 219.55 141.879 -12051.1 -311.446 245.553 -310.368 -13771 GPRESSURE: 945400 -186.425 102.694 120.703 -17.8321 209.211 -258.532 148.317 -122.793 -1385.74 PRESSAVG: 945400 563.896 103.007 14.1972 103.007 603.83 -93.3858 21.9149 -86.7113 -1108.13 GPRESSAVG: 945400 563.703 88.6521 17.4436 103.546 590.038 -86.0007 19.1227 -86.6991 -1098.95 ENERGY: 945400 6504.0164 12217.4851 5141.0428 251.9020 -113439.5386 1177.1128 3.8084 0.0000 35304.3518 -52839.8193 309.3148 -88144.1711 -52655.5219 310.4933 -12768.7249 -454.3166 456885.0228 19.8642 18.2643 SMD 945500 -11.491 -10.4609 1.63134 0 0 -396.61 PRESSURE: 945500 -11270.5 27.2394 226.252 27.2394 -11522.5 -314.066 237.628 -312.983 -13402.1 GPRESSURE: 945500 716.717 67.0593 164.468 -110.827 493.538 -283.132 129.64 -105.658 -1232.02 PRESSAVG: 945500 500.785 101.291 92.3172 101.291 500.3 1.43387 108.13 1.84983 -1067.8 GPRESSAVG: 945500 494.065 120.005 81.2933 88.0053 504.514 -8.44599 109.766 0.0772672 -1071.46 ENERGY: 945500 6458.9216 12269.7306 5136.9758 269.6460 -113267.6004 1054.6007 2.7132 0.0000 35249.6441 -52825.3684 308.8355 -88075.0125 -52637.9135 309.6690 -12065.0143 -7.2542 456934.9912 -22.2374 -24.2937 SMD 945600 -11.3798 -10.2027 1.46654 0 0 -385.229 PRESSURE: 945600 -11568.2 155.545 -111.195 155.545 -11929.2 -380.558 -97.9275 -382.421 -13841.1 GPRESSURE: 945600 628.966 30.928 30.133 -139.07 605.866 -115 -6.60969 -90.897 -1721.47 PRESSAVG: 945600 546.005 71.2945 71.1303 71.2945 613.402 -95.1328 83.4562 -95.9019 -1181.39 GPRESSAVG: 945600 549.424 58.209 77.2165 88.089 616.996 -86.1328 88.6573 -104.592 -1184.06 ENERGY: 945600 6360.6126 12211.7911 5072.8456 257.8338 -113166.1969 1015.7522 2.2980 0.0000 35372.6569 -52872.4067 309.9132 -88245.0636 -52680.7113 309.3040 -12446.1740 -162.2114 457498.9447 -7.3280 -5.8788 SMD 945700 -11.2473 -10.3588 1.4414 0 0 -383.552 PRESSURE: 945700 -11394.7 2.72372 36.5692 2.72372 -11777.3 -146.786 43.9846 -149.137 -12972.5 GPRESSURE: 945700 816.494 -22.8502 182.879 -63.4479 185.866 -57.7606 87.0746 4.77946 -905.174 PRESSAVG: 945700 613.328 104.586 54.3538 104.586 574.937 -149.355 60.0085 -150.257 -1228.09 GPRESSAVG: 945700 622.034 116.175 43.6194 98.0955 572.277 -155.011 59.4471 -140.605 -1232.77 ENERGY: 945700 6444.2336 12165.6675 5020.9312 245.4655 -113324.3478 1180.4461 3.5593 0.0000 35318.9330 -52945.1116 309.4425 -88264.0446 -52751.0490 309.1874 -12048.1748 32.3953 456328.3542 -13.2751 -12.8200 SMD 945800 -11.4141 -10.4929 1.59373 0 0 -394.205 PRESSURE: 945800 -12295.7 243.456 -55.9068 243.456 -11431.4 85.2033 -47.1996 83.0264 -13673.9 GPRESSURE: 945800 259.971 193.787 200.906 30.3839 452.184 135.833 79.1654 66.9527 -1484.73 PRESSAVG: 945800 633.455 103.704 8.48513 103.704 601.503 -41.6075 16.9048 -43.2213 -1254.74 GPRESSAVG: 945800 627.514 95.6579 12.4431 114.461 604.424 -47.8408 21.4422 -50.6897 -1248.45 ENERGY: 945800 6500.7399 12129.9096 5075.6520 245.7143 -113437.5258 1282.1470 2.8447 0.0000 35296.5264 -52903.9919 309.2462 -88200.5183 -52722.1191 309.4864 -12466.9976 -257.5253 456537.1993 -6.5955 -5.5049 SMD 945900 -11.8095 -10.4828 1.33327 0 0 -376.178 PRESSURE: 945900 -11461 156.059 498.517 156.059 -12063 -54.1495 502 -59.6126 -13683.6 GPRESSURE: 945900 546.13 -98.191 344.565 153.583 398.599 -16.7567 167.906 123.316 -1347.04 PRESSAVG: 945900 632.659 89.5533 8.80693 89.5533 549.279 9.63814 14.7199 5.08932 -1179.28 GPRESSAVG: 945900 627.001 95.6839 6.02513 78.8624 550.388 15.7439 9.47376 6.12343 -1174.23 ENERGY: 945900 6468.6905 12313.0359 5059.4988 272.9067 -113344.6715 1168.4764 3.8130 0.0000 35156.3533 -52901.8968 308.0181 -88058.2501 -52717.6560 309.2696 -12402.5305 -134.1024 456747.5900 0.8856 1.0536 SMD 946000 -11.1082 -11.0142 1.92126 0 0 -417.1 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 946000 -11160.9 235.196 -124.456 235.196 -11707.7 -465.6 -120.989 -475.668 -12580.8 GPRESSURE: 946000 770.568 199.72 -99.5902 268.71 571.544 -393.575 -3.29641 -293.881 -644.44 PRESSAVG: 946000 609.092 99.139 -28.0609 99.139 531.866 -121.808 -23.6787 -127.535 -1090.55 GPRESSAVG: 946000 615.61 102.678 -25.888 97.8234 529.164 -123.358 -33.1986 -122.853 -1095.97 TIMING: 946000 CPU: 21981.4, 0.0231296/step Wall: 21981.4, 0.0231296/step, 32.4714 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 946000 6358.1410 12299.3708 5099.7473 274.1815 -113156.9880 1147.1382 4.6348 0.0000 35088.9608 -52884.8137 307.4277 -87973.7745 -52693.2543 308.8064 -11816.4825 232.5571 456591.5038 16.8028 16.2688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 946000 WRITING COORDINATES TO DCD FILE AT STEP 946000 WRITING COORDINATES TO RESTART FILE AT STEP 946000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 946000 FINISHED WRITING RESTART VELOCITIES SMD 946100 -11.0919 -10.72 1.8973 0 0 -415.505 PRESSURE: 946100 -11010.4 46.8957 -404.072 46.8957 -11039.6 -432.292 -392.491 -436.418 -13437.4 GPRESSURE: 946100 1080.9 175.588 -295.375 130.797 1203.12 -421.029 -255.05 -198.425 -1110.88 PRESSAVG: 946100 591.199 95.2263 -106.919 95.2263 524.226 -78.1681 -97.7886 -91.0616 -1155.1 GPRESSAVG: 946100 590.563 97.5056 -95.731 107.442 531.564 -83.9082 -95.4745 -90.5514 -1152.82 ENERGY: 946100 6484.5480 12172.4707 4996.5138 256.8768 -113375.6355 1122.1552 3.2870 0.0000 35385.6693 -52954.1148 310.0272 -88339.7841 -52767.9846 309.0544 -11829.1105 391.0450 456152.9302 -13.2261 -10.2320 SMD 946200 -11.2048 -10.7196 1.43671 0 0 -383.573 PRESSURE: 946200 -11575.3 -126.655 -272.118 -126.655 -12108.7 -245.439 -251.909 -245.804 -13490.9 GPRESSURE: 946200 611.303 50.3203 -314.64 -16.0641 246.924 -373.871 -434.377 -42.6642 -1251.05 PRESSAVG: 946200 623.362 141.785 -149.23 141.785 537.287 -150.088 -132.214 -154.579 -1135.14 GPRESSAVG: 946200 624.342 136.84 -159.158 143.755 531.435 -144.025 -120.78 -158.602 -1138.74 ENERGY: 946200 6390.2475 12299.5790 5061.3911 246.7395 -113153.4917 1062.3356 2.3579 0.0000 35158.1324 -52932.7088 308.0337 -88090.8412 -52745.5102 309.0484 -12391.6497 -130.9399 457049.6913 8.5016 5.6794 SMD 946300 -10.1693 -10.1629 1.42973 0 0 -383.158 PRESSURE: 946300 -11665 490.59 57.6126 490.59 -11755.9 -50.9975 76.8837 -56.986 -12958.3 GPRESSURE: 946300 795.845 307.981 -69.2491 285.403 812.911 186.649 28.7207 158.566 -694.977 PRESSAVG: 946300 763.929 105.104 -175.889 105.104 531.281 -48.365 -159.416 -46.2057 -1167.49 GPRESSAVG: 946300 766.477 89.7207 -177.427 95.9808 532.783 -54.2727 -163.704 -50.3837 -1166.2 ENERGY: 946300 6323.9353 12370.0149 5071.4190 253.7306 -113748.2637 1500.3627 0.9313 0.0000 35351.5813 -52876.2885 309.7286 -88227.8699 -52685.5855 309.3720 -12126.3849 304.5932 455630.0747 42.5748 44.3533 SMD 946400 -10.8151 -9.90735 1.65912 0 0 -399.165 PRESSURE: 946400 -11951.1 170.89 16.7683 170.89 -11685.3 131.031 23.3894 136.302 -13132.8 GPRESSURE: 946400 508.101 179.414 211.586 15.6959 539.445 162.407 -0.892541 182.184 -1352.74 PRESSAVG: 946400 502.758 140.631 40.8967 140.631 585.049 57.5183 52.6512 54.5921 -1116.69 GPRESSAVG: 946400 502.424 145.44 40.2502 143.373 587.708 62.3354 55.3344 53.443 -1124.47 ENERGY: 946400 6429.0311 12253.0548 5075.7236 256.1361 -113322.2290 1189.3519 0.8285 0.0000 35265.6312 -52852.4718 308.9755 -88118.1030 -52667.8550 309.3644 -12256.3786 -101.7297 456151.4505 -9.6266 -11.4464 SMD 946500 -11.204 -10.4125 1.40758 0 0 -381.758 PRESSURE: 946500 -11637.2 -179.425 -275.173 -179.425 -10973.9 -63.8379 -263.185 -54.6511 -13237.9 GPRESSURE: 946500 689.605 -146.161 -169.925 29.7323 903.735 -204.975 -224.602 41.1586 -1525.89 PRESSAVG: 946500 550.025 34.0748 -98.2371 34.0748 654.236 -86.3567 -90.4669 -79.2376 -1214.59 GPRESSAVG: 946500 548.459 46.9073 -91.9686 30.2255 640.727 -90.0141 -90.392 -76.7207 -1211.33 ENERGY: 946500 6414.0746 12289.5533 5060.2538 230.6686 -113481.7528 1338.1756 1.9972 0.0000 35267.2250 -52879.8046 308.9895 -88147.0296 -52697.0963 309.2217 -11949.6218 22.4828 456299.0230 -3.4413 -7.3815 SMD 946600 -10.8347 -10.9528 1.34716 0 0 -377.629 PRESSURE: 946600 -11583.3 -201.074 256.336 -201.074 -11754.5 -4.84244 264.479 -8.35643 -13990 GPRESSURE: 946600 473.906 -212.63 165.151 -89.2303 412.72 244.249 202.427 -78.0761 -1922.14 PRESSAVG: 946600 692.08 38.4986 139.225 38.4986 608.542 -88.9055 145.096 -84.8729 -1313.75 GPRESSAVG: 946600 697.856 40.1891 139.139 43.0029 612.322 -82.7146 141.603 -79.9793 -1317.48 ENERGY: 946600 6352.9903 12313.3366 5099.0847 262.9705 -113520.0862 1329.0363 2.6366 0.0000 35296.6242 -52863.4070 309.2471 -88160.0312 -52672.3736 309.8096 -12442.5798 -345.1710 456017.3379 -4.3760 -2.4354 SMD 946700 -11.2946 -10.6697 1.35526 0 0 -378.262 PRESSURE: 946700 -11518.3 -116.565 310.484 -116.565 -11496.5 4.93353 292.205 1.01628 -13010.6 GPRESSURE: 946700 527.891 -192.655 54.3132 -230.483 477.904 -39.2837 91.6751 -203.71 -1134.19 PRESSAVG: 946700 612.852 3.99872 107.774 3.99872 624.534 -91.6019 99.5105 -92.596 -1298.49 GPRESSAVG: 946700 610.859 4.11141 101.578 -1.07729 630.93 -88.0066 100.412 -93.1594 -1284.37 ENERGY: 946700 6347.1827 12165.3401 5097.7087 250.4513 -113270.7217 1279.6921 3.5899 0.0000 35199.3972 -52927.3597 308.3952 -88126.7569 -52744.7024 309.1651 -12008.4667 -42.7966 457160.4241 -20.3687 -14.1945 SMD 946800 -11.0979 -10.8447 1.48617 0 0 -387.427 PRESSURE: 946800 -11655.4 -84.5845 16.6576 -84.5845 -12125.5 360.709 3.55403 343.241 -13405.8 GPRESSURE: 946800 617.397 -78.9521 -137.095 28.7114 182.739 115.462 -342.882 166.061 -1387.15 PRESSAVG: 946800 621.019 -26.0716 58.499 -26.0716 545.426 40.1516 38.719 32.4544 -1115.4 GPRESSAVG: 946800 621.456 -34.8497 61.7137 -22.4903 542.804 32.3482 37.9091 26.5937 -1120.82 ENERGY: 946800 6475.6066 12223.3863 5021.2054 244.4673 -113623.1586 1400.4711 3.0225 0.0000 35280.9700 -52974.0294 309.1099 -88254.9994 -52793.2246 309.6034 -12395.5613 -195.6699 457383.1901 17.0153 14.4804 SMD 946900 -10.9104 -10.722 1.40388 0 0 -381.779 PRESSURE: 946900 -11932.1 -350.217 71.352 -350.217 -12014.1 55.4064 69.4972 47.063 -13249.3 GPRESSURE: 946900 543.921 -134.814 -41.5577 -216.638 643.094 -45.5949 159.106 161.513 -1113.64 PRESSAVG: 946900 538.884 -54.495 -24.478 -54.495 604.601 -9.1385 -31.8681 -24.051 -1142.74 GPRESSAVG: 946900 543.257 -51.8045 -18.8482 -53.0127 605.971 -7.35647 -36.8103 -18.066 -1142.89 ENERGY: 946900 6356.9949 12314.7150 5066.0131 237.7775 -113440.9923 1317.2112 3.2260 0.0000 35109.0206 -53036.0339 307.6034 -88145.0545 -52848.9203 309.4569 -12398.5265 24.4591 457388.0220 0.2475 2.1140 SMD 947000 -11.2131 -10.5574 1.72583 0 0 -404.217 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 947000 -11391.8 -293.435 -112.686 -293.435 -11132.3 -162.887 -110.224 -175.859 -12726.5 GPRESSURE: 947000 851.527 -49.4054 -8.75581 -222.625 1167.13 -172.439 107.553 -274.597 -521.363 PRESSAVG: 947000 530.964 -95.5202 44.9586 -95.5202 531.144 -47.4336 47.1669 -57.4127 -1111.94 GPRESSAVG: 947000 520.482 -89.5756 40.2948 -88.4216 534.35 -37.4403 55.3144 -49.2052 -1115.09 TIMING: 947000 CPU: 22004.7, 0.0232842/step Wall: 22004.7, 0.0232842/step, 32.682 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 947000 6323.0640 12225.0062 5061.7049 241.2744 -113554.6469 1412.0379 2.5793 0.0000 35152.8419 -53136.1383 307.9873 -88288.9802 -52954.3472 307.8946 -11750.1838 499.0988 455796.0064 -16.6113 -20.0845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 947000 WRITING COORDINATES TO DCD FILE AT STEP 947000 WRITING COORDINATES TO RESTART FILE AT STEP 947000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 947000 FINISHED WRITING RESTART VELOCITIES SMD 947100 -10.98 -10.9163 1.35384 0 0 -378.441 PRESSURE: 947100 -11981.9 -282.508 59.829 -282.508 -11768.6 -372.268 59.8729 -388.959 -13682.5 GPRESSURE: 947100 386.466 -229.31 191.197 -235.815 416.195 -77.6353 0.922161 -259.437 -1614.73 PRESSAVG: 947100 644.234 -55.8024 -5.31171 -55.8024 676.126 -73.2706 -2.23636 -93.5686 -1197.15 GPRESSAVG: 947100 651.226 -58.1806 -3.13063 -63.7354 658.935 -80.1342 -3.02524 -100.147 -1196.98 ENERGY: 947100 6368.6487 12206.3940 5102.1514 267.3458 -113503.6296 1231.5921 1.9622 0.0000 35248.7959 -53076.7396 308.8280 -88325.5354 -52892.6198 309.2866 -12477.6561 -270.6894 455883.9066 41.0691 37.7274 SMD 947200 -11.2224 -10.7129 1.43042 0 0 -383.831 PRESSURE: 947200 -10926.2 122.572 -83.1396 122.572 -11298.7 -38.6713 -85.1717 -56.4918 -12527.4 GPRESSURE: 947200 1202.88 141.49 171.138 217.582 861.342 33.2643 73.3479 -107.678 -493.284 PRESSAVG: 947200 657.302 -31.5911 45.9056 -31.5911 444.161 -25.6785 42.9262 -41.7419 -1113.24 GPRESSAVG: 947200 650.036 -40.9603 42.5415 -28.3336 462.226 -17.8338 37.5312 -40.3499 -1114.44 ENERGY: 947200 6431.3494 12218.5304 5094.6958 254.2646 -113225.3839 1176.0295 1.8059 0.0000 35133.1047 -52915.6036 307.8144 -88048.7082 -52736.9419 308.9487 -11584.0946 523.6465 455669.5296 -3.9263 -0.7261 SMD 947300 -11.0686 -10.7281 1.20947 0 0 -368.549 PRESSURE: 947300 -11244.8 -244.816 216.2 -244.816 -11328.4 -243.929 209.706 -257.937 -12745.7 GPRESSURE: 947300 911.708 -116.139 311.987 -78.7535 794.542 -211.066 325.634 -161.098 -724.472 PRESSAVG: 947300 630.458 30.8488 76.9834 30.8488 492.966 -46.2575 75.0593 -62.4752 -1141.64 GPRESSAVG: 947300 626.265 40.558 78.7464 29.4112 494.829 -51.9944 83.319 -66.2603 -1142.21 ENERGY: 947300 6292.9436 12208.1587 5082.7235 245.2758 -113608.9859 1443.8716 1.9627 0.0000 35413.1313 -52920.9187 310.2678 -88334.0500 -52735.6170 309.1924 -11772.9550 327.2591 455609.9809 -6.0702 -7.0393 SMD 947400 -10.9284 -10.7645 1.21527 0 0 -369.022 PRESSURE: 947400 -11085 -191.07 77.85 -191.07 -11684.8 218.052 72.2205 199.735 -13265.9 GPRESSURE: 947400 1060.31 -89.4951 106.683 140.862 665.015 71.6992 184.933 120.41 -1087.31 PRESSAVG: 947400 700.146 -89.3056 84.5133 -89.3056 372.183 -20.8226 76.1786 -37.0866 -1032.45 GPRESSAVG: 947400 705.38 -90.6437 85.4376 -92.6408 370.095 -21.2334 56.4645 -42.8517 -1030.93 ENERGY: 947400 6398.3229 12250.4579 5088.3135 258.6109 -113520.0620 1456.9959 3.2294 0.0000 35149.9183 -52914.2131 307.9617 -88064.1314 -52730.5229 309.5576 -12011.8800 212.6705 456130.5627 13.2944 14.8480 SMD 947500 -10.8138 -10.6104 1.12842 0 0 -363.057 PRESSURE: 947500 -11120.8 -111.498 -30.5806 -111.498 -11481.8 41.5463 -39.9041 29.7857 -13600.2 GPRESSURE: 947500 753.48 -40.9405 -54.9804 -101.66 583.912 -121.301 -36.8063 -109.542 -1296.75 PRESSAVG: 947500 631.608 -18.1338 91.0876 -18.1338 518.386 -18.9608 82.1885 -33.2802 -1119.75 GPRESSAVG: 947500 635.023 -21.303 92.0844 -17.2674 516.83 -12.3141 99.4385 -28.5465 -1115.75 ENERGY: 947500 6372.8631 12220.7504 5083.3064 250.1741 -113320.7831 1294.6698 4.0008 0.0000 35290.9102 -52804.1084 309.1970 -88095.0185 -52620.2434 309.3542 -12067.6109 13.5475 456131.0313 10.0799 12.0341 SMD 947600 -10.811 -10.3811 1.1428 0 0 -364.126 PRESSURE: 947600 -11463.4 -93.4965 -18.9046 -93.4965 -11396.4 207.005 -28.5943 199.037 -13435.4 GPRESSURE: 947600 552.336 -184.064 -182.432 21.9993 578.148 25.4708 -27.5331 -46.63 -1211.87 PRESSAVG: 947600 669.727 -74.9321 18.1619 -74.9321 511.099 -70.8674 8.57425 -79.6484 -1172.34 GPRESSAVG: 947600 658.057 -80.7098 11.1909 -79.8258 508.123 -82.3221 7.42287 -74.5171 -1164.34 ENERGY: 947600 6421.2682 12267.6866 5080.4009 248.3437 -113068.8578 972.9036 2.6340 0.0000 35267.6931 -52807.9277 308.9936 -88075.6208 -52629.1367 309.2542 -12098.3824 -27.1299 456395.0354 2.8274 0.6120 SMD 947700 -10.9203 -10.5925 1.03191 0 0 -356.49 PRESSURE: 947700 -11824 25.3239 -44.0198 25.3239 -11130 -96.4154 -40.6559 -104.444 -13789.3 GPRESSURE: 947700 760.154 1.66989 -146.406 148.162 1278.83 -165.381 -116.364 -76.5942 -1226.43 PRESSAVG: 947700 573.841 -38.2428 -34.371 -38.2428 622.158 -38.9246 -36.797 -45.8175 -1254.77 GPRESSAVG: 947700 584.072 -31.8639 -20.4457 -30.819 626.385 -34.1246 -32.7666 -51.5903 -1259.39 ENERGY: 947700 6329.1300 12231.4579 5037.0332 269.1095 -113432.3224 1302.1765 2.1339 0.0000 35508.1302 -52753.1512 311.1002 -88261.2814 -52558.7277 310.5463 -12247.7966 270.8500 455781.3056 -19.5918 -16.3106 SMD 947800 -11.1224 -10.7533 1.22201 0 0 -369.768 PRESSURE: 947800 -11442.5 60.0484 115.906 60.0484 -11675.8 115.217 121.402 99.6449 -13582.8 GPRESSURE: 947800 796.855 119.234 220.74 29.9263 537.516 149.152 141.432 74.3594 -1308.13 PRESSAVG: 947800 615.811 1.99083 137.873 1.99083 637.508 -15.8897 145.949 -30.0744 -1125.69 GPRESSAVG: 947800 608.583 6.77572 130.821 8.67356 632.334 -19.1556 139.427 -22.3087 -1127.24 ENERGY: 947800 6260.7091 12367.2385 5043.5769 231.6521 -113325.8878 1291.7822 1.9925 0.0000 35309.0553 -52819.8813 309.3560 -88128.9366 -52624.1474 310.1488 -12233.6750 8.7466 456766.3488 42.5443 37.8907 SMD 947900 -11.1069 -10.6576 1.30428 0 0 -375.553 PRESSURE: 947900 -11564.5 -240.583 309.968 -240.583 -11071.8 -85.8981 303.44 -102.109 -13243.3 GPRESSURE: 947900 807.884 -53.6094 41.9017 91.2336 1113.96 -17.9825 76.7325 110.33 -1008.55 PRESSAVG: 947900 673.078 -37.647 200.175 -37.647 463.029 -63.1259 199.058 -79.0381 -1137.07 GPRESSAVG: 947900 689.783 -40.1368 194.182 -37.1225 452.104 -57.3451 202.785 -83.9858 -1148.34 ENERGY: 947900 6425.9637 12208.2063 5109.9088 254.7898 -113517.4821 1379.0384 1.8768 0.0000 35384.7936 -52752.9047 310.0196 -88137.6983 -52569.8970 310.2553 -11959.8696 304.4335 456009.1891 -0.3199 -2.1518 SMD 948000 -10.9779 -10.7963 1.41907 0 0 -383.599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 948000 -11658.6 176.993 172.472 176.993 -11628.7 -24.2543 177.813 -40.286 -13271.8 GPRESSURE: 948000 871.98 189.272 87.7936 212.036 589.521 51.5214 100.454 -83.5863 -1189.15 PRESSAVG: 948000 621.619 -53.7755 150.625 -53.7755 556.548 -158.569 150.381 -178.856 -1160.87 GPRESSAVG: 948000 613.531 -63.5272 156.009 -53.8964 562.368 -155.683 148.662 -185.422 -1153.87 TIMING: 948000 CPU: 22027.8, 0.0231634/step Wall: 22027.8, 0.0231634/step, 32.5059 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 948000 6469.9795 12351.6050 5123.7748 244.5749 -113430.8947 1385.8736 2.7690 0.0000 35047.3750 -52804.9429 307.0633 -87852.3179 -52620.8784 309.6216 -12186.3787 90.7847 456610.5544 5.7667 7.3437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 948000 WRITING COORDINATES TO DCD FILE AT STEP 948000 WRITING COORDINATES TO RESTART FILE AT STEP 948000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 948000 FINISHED WRITING RESTART VELOCITIES SMD 948100 -11.269 -10.2996 1.35366 0 0 -379.123 PRESSURE: 948100 -11700 -491.128 623.971 -491.128 -12082.9 386.983 620.963 371.309 -13562.3 GPRESSURE: 948100 544.11 -273.052 343.308 -296.99 112.528 199.281 464.037 204.867 -1448.49 PRESSAVG: 948100 686.791 -68.9749 229.051 -68.9749 553.854 -90.5961 227.187 -107.694 -1161.98 GPRESSAVG: 948100 678.021 -64.0085 230.396 -74.0877 560.735 -96.4919 226.945 -103.114 -1167.78 ENERGY: 948100 6412.9505 12289.7078 5078.6397 262.2858 -113212.6824 1066.1989 1.9744 0.0000 35282.8730 -52818.0524 309.1266 -88100.9254 -52630.2265 309.4816 -12448.4160 -263.9496 456178.6036 26.2211 23.6584 SMD 948200 -10.9138 -10.5622 1.43336 0 0 -384.73 PRESSURE: 948200 -12170.8 -247.898 518.589 -247.898 -11430.4 -165.401 522.923 -183.964 -13066.6 GPRESSURE: 948200 524.592 -113.535 280.198 6.11844 767.963 -145.927 408.486 -177.082 -1001.93 PRESSAVG: 948200 603.777 -33.9526 247.577 -33.9526 527.226 -47.8989 247.584 -63.4803 -1191.93 GPRESSAVG: 948200 611.431 -31.435 239.424 -34.1079 516.555 -45.2466 251.266 -64.2036 -1187.76 ENERGY: 948200 6404.7889 12191.8716 5126.2109 253.0848 -113318.0176 1299.5142 1.8195 0.0000 35298.9213 -52741.8063 309.2672 -88040.7276 -52561.7576 310.4388 -12222.5845 96.8740 456117.7688 -20.3087 -19.9237 LDB: ============= START OF LOAD BALANCING ============== 22076.9 LDB: ============== END OF LOAD BALANCING =============== 22076.9 SMD 948300 -11.1804 -10.9211 1.90964 0 0 -417.891 PRESSURE: 948300 -11976.4 289.924 99.294 289.924 -11759.9 374.133 98.2156 355.174 -13548.7 GPRESSURE: 948300 493.457 478.487 53.1776 319.435 183.375 300.988 169.701 281.627 -1441.11 PRESSAVG: 948300 723.074 -37.1224 193.433 -37.1224 530.862 24.2311 193.402 7.12342 -1163.55 GPRESSAVG: 948300 729.337 -35.2614 200.855 -39.6964 527.822 20.625 186.037 4.95289 -1158.05 ENERGY: 948300 6395.7600 12216.3713 5067.7975 244.4525 -113229.1450 1217.0325 2.2528 0.0000 35266.4526 -52819.0258 308.9827 -88085.4784 -52631.1637 309.7038 -12428.3033 -254.7580 457039.9278 30.1279 33.0349 LDB: ============= START OF LOAD BALANCING ============== 22079.2 LDB: TIME 22079.2 LOAD: AVG 1.54634 MAX 1.59077 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26251 LDB: TIME 22079.2 LOAD: AVG 1.54634 MAX 1.59077 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26251 LDB: ============== END OF LOAD BALANCING =============== 22079.2 SMD 948400 -10.8169 -10.622 1.53959 0 0 -392.25 PRESSURE: 948400 -11746.7 -57.5323 503.992 -57.5323 -11449.1 20.4053 503.445 14.2794 -12668.1 GPRESSURE: 948400 712.734 48.0405 547.517 -22.4152 684.507 -58.0078 566.052 -36.3747 -822.863 PRESSAVG: 948400 500.409 -127.556 183.856 -127.556 607.061 -45.7358 180.451 -62.0887 -1187.41 GPRESSAVG: 948400 491.33 -135.299 184.884 -117.43 614.895 -49.1787 172.449 -54.1127 -1193.43 ENERGY: 948400 6369.0056 12195.4962 5097.1388 278.0684 -113162.2400 1222.3627 1.7848 0.0000 35211.1942 -52787.1893 308.4986 -87998.3835 -52605.5230 309.5911 -11954.6011 191.4593 457107.8240 -26.6481 -29.0691 SMD 948500 -11.0413 -10.6649 1.9487 0 0 -420.744 PRESSURE: 948500 -11401.6 73.7545 377.859 73.7545 -11029.2 -152.178 375.348 -150.657 -12725.8 GPRESSURE: 948500 952.22 145.395 125.822 189.136 819.697 -12.8379 412.343 -91.4183 -663.922 PRESSAVG: 948500 506.796 -47.6177 211.753 -47.6177 637.167 -45.7532 216.5 -49.028 -1112.05 GPRESSAVG: 948500 502.088 -44.2557 220.067 -50.4264 639.917 -42.7895 222.269 -65.3414 -1114.51 ENERGY: 948500 6444.7665 12081.5067 5076.9081 249.9968 -113121.9856 1277.3143 1.6695 0.0000 35225.7488 -52764.0750 308.6261 -87989.8238 -52576.6925 309.8760 -11718.8295 369.3319 456589.9015 10.6385 9.1636 SMD 948600 -11.1201 -10.5721 1.25348 0 0 -372.51 PRESSURE: 948600 -12039.6 -205.183 669.728 -205.183 -11779 17.2355 668.9 5.95297 -13665.3 GPRESSURE: 948600 277.825 -311.299 292.491 -98.7509 -80.4648 22.4416 345.267 -216.736 -1820.91 PRESSAVG: 948600 545.853 -45.9753 242.425 -45.9753 603.394 77.993 241.635 74.0128 -1113.7 GPRESSAVG: 948600 553.662 -39.77 227.267 -53.3129 599.49 64.2605 243.427 88.9205 -1112.92 ENERGY: 948600 6316.2993 12397.6267 5087.7338 244.5770 -113216.2175 997.1972 1.0943 0.0000 35333.5236 -52838.1656 309.5704 -88171.6892 -52651.0563 309.4956 -12494.6441 -541.1817 456363.7561 11.8497 13.4119 SMD 948700 -11.0144 -10.5296 1.64844 0 0 -400.021 PRESSURE: 948700 -12135.3 -420.853 -134.901 -420.853 -11095.4 -97.5768 -140.803 -108.717 -13088.1 GPRESSURE: 948700 111.813 -205.566 -109.587 -329.911 648.691 -200.544 -143.893 -348.304 -1081.44 PRESSAVG: 948700 563.59 29.1942 182.519 29.1942 637.124 6.80186 179.951 -5.24355 -1229.83 GPRESSAVG: 948700 564.502 22.3076 182.316 24.0125 636.672 15.5069 188.477 -12.4108 -1231.49 ENERGY: 948700 6488.4648 12337.4526 5076.4492 243.2441 -113207.6648 1075.0607 1.1419 0.0000 35180.1647 -52805.6868 308.2267 -87985.8515 -52620.5617 310.1788 -12106.2510 -106.9775 456780.0543 -9.7068 -10.1057 SMD 948800 -10.8677 -10.7548 1.84149 0 0 -413.504 PRESSURE: 948800 -11795 -323.365 286.121 -323.365 -11910.1 140.866 282.748 135.158 -13616.3 GPRESSURE: 948800 536.509 -117.511 1.73377 -9.33809 245.666 112.942 189.439 37.2664 -1404.82 PRESSAVG: 948800 487.912 -89.0214 175.172 -89.0214 636.598 56.7548 169.577 49.1214 -1081.87 GPRESSAVG: 948800 482.288 -84.8244 174.073 -79.4624 641.201 69.0481 175.859 56.5726 -1073.74 ENERGY: 948800 6428.3913 12274.5572 5060.4990 263.0441 -113199.9985 1255.4937 0.7329 0.0000 35113.5681 -52803.7122 307.6432 -87917.2803 -52614.8633 308.9829 -12440.4675 -207.5494 457178.9252 14.2146 16.5839 SMD 948900 -11.2176 -10.6845 0.884962 0 0 -347.114 PRESSURE: 948900 -11335.3 -130.509 573.373 -130.509 -10919.3 19.6798 565.698 19.7903 -12984.5 GPRESSURE: 948900 821.736 -27.2991 209.406 -96.6615 1295 28.9114 203.982 32.8693 -759.21 PRESSAVG: 948900 583.498 -26.6046 77.1821 -26.6046 548.485 94.3775 73.0606 91.5628 -1179.27 GPRESSAVG: 948900 586.735 -31.0692 67.5506 -24.8042 551.987 80.9273 74.6161 101.728 -1183.21 ENERGY: 948900 6402.6676 12261.9227 5100.0907 266.5110 -113581.0930 1472.0213 1.5395 0.0000 35354.7426 -52721.5976 309.7563 -88076.3403 -52528.4697 309.7328 -11746.3881 452.5090 456416.8515 -15.7618 -14.8284 SMD 949000 -11.6841 -10.4833 1.68306 0 0 -402.635 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 949000 -11522.3 -69.911 480.28 -69.911 -11420.3 -297.252 468.108 -300.799 -12861.1 GPRESSURE: 949000 632.213 15.0516 273.164 58.3214 768.525 -318.606 370.66 -318.487 -816.07 PRESSAVG: 949000 639.728 -28.381 113.142 -28.381 637.365 78.6094 103.947 77.0287 -1235.87 GPRESSAVG: 949000 635.977 -24.8693 126.741 -35.0239 630.745 84.1506 86.3049 71.4157 -1240.84 TIMING: 949000 CPU: 22051.1, 0.0233015/step Wall: 22051.1, 0.0233015/step, 32.6933 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 949000 6405.5689 12138.9431 5076.2467 253.6072 -113595.5883 1491.5019 2.4232 0.0000 35450.8081 -52776.4893 310.5979 -88227.2973 -52583.2625 310.3543 -11934.5557 194.8896 456489.9021 13.7426 8.6287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 949000 WRITING COORDINATES TO DCD FILE AT STEP 949000 WRITING COORDINATES TO RESTART FILE AT STEP 949000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 949000 FINISHED WRITING RESTART VELOCITIES SMD 949100 -11.1577 -10.6946 1.38142 0 0 -381.747 PRESSURE: 949100 -11518.7 120.939 236.305 120.939 -11461.3 -16.9061 217.596 -34.4926 -13328.9 GPRESSURE: 949100 659.502 29.7141 68.7082 92.2773 698.123 -10.622 143.077 160.499 -1264.2 PRESSAVG: 949100 537.461 79.7297 70.8866 79.7297 587.85 55.7966 54.8002 45.9189 -1148.47 GPRESSAVG: 949100 546.271 73.6653 68.0619 80.6168 593.217 56.9605 63.8065 45.4797 -1151.77 ENERGY: 949100 6436.1784 12198.9541 5029.4504 261.2558 -113431.1768 1254.1471 2.8454 0.0000 35422.6952 -52825.6503 310.3516 -88248.3455 -52643.2760 310.0273 -12102.9465 31.1428 455864.8482 -7.7203 -4.0946 SMD 949200 -11.1864 -10.8941 1.65532 0 0 -400.846 PRESSURE: 949200 -11219.3 -108.269 242.064 -108.269 -11535.3 582.223 217.631 561.828 -12699.1 GPRESSURE: 949200 667.589 -145.289 -122.505 77.8077 614.274 423.503 30.8884 363.436 -712.17 PRESSAVG: 949200 614.342 -40.5282 100.36 -40.5282 555.325 100.983 80.1107 80.0969 -1090.08 GPRESSAVG: 949200 608.011 -38.0477 100.171 -33.7238 555.319 103.343 73.9422 68.2669 -1078.98 ENERGY: 949200 6404.3812 12231.0230 5065.9394 261.1141 -113296.6760 1353.4616 3.8497 0.0000 35137.4335 -52839.4736 307.8523 -87976.9071 -52657.8012 308.8273 -11817.9232 189.8978 455104.0212 26.5303 28.1151 SMD 949300 -10.8368 -10.9829 1.45813 0 0 -387.216 PRESSURE: 949300 -11705.8 -94.6643 248.652 -94.6643 -11664 360.482 229.952 323.668 -12770.1 GPRESSURE: 949300 440.459 76.0343 179.353 46.9782 784.94 168.866 194.008 260.183 -762.129 PRESSAVG: 949300 429.573 41.5353 -4.45274 41.5353 603.128 167.019 -27.4052 139.869 -986.656 GPRESSAVG: 949300 430.857 49.5294 0.841574 33.8879 602.283 165.063 -13.999 132.589 -983.557 ENERGY: 949300 6355.9171 12357.0462 5087.8500 240.2679 -113354.6256 1262.3237 4.5172 0.0000 35213.8233 -52832.8802 308.5216 -88046.7036 -52650.1852 309.7047 -12046.6080 154.4232 455565.6741 15.3483 16.5277 SMD 949400 -11.3041 -10.8867 1.98934 0 0 -424.193 PRESSURE: 949400 -12823.1 124.452 131.853 124.452 -12218.9 271.058 111.256 258.404 -13843 GPRESSURE: 949400 -429.168 -26.7146 -280.777 -13.9952 230.344 300.326 13.2675 321.82 -1658.41 PRESSAVG: 949400 446.256 -3.38469 154.689 -3.38469 685.489 162.102 129.521 141.994 -1045.08 GPRESSAVG: 949400 456.09 -9.55476 150.152 -0.254778 686.266 160.614 124.296 159.063 -1049.54 ENERGY: 949400 6442.6566 12239.4650 5091.8391 256.1380 -113294.5641 1047.5892 2.3699 0.0000 35326.2687 -52888.2376 309.5068 -88214.5063 -52699.5002 309.8546 -12961.6656 -619.0789 454988.0140 28.8873 30.9392 SMD 949500 -10.863 -10.8337 1.72036 0 0 -405.574 PRESSURE: 949500 -11874.3 -54.5174 -129.307 -54.5174 -11591.1 103.495 -148.422 94.1159 -13291.3 GPRESSURE: 949500 606.81 -259.164 -145.667 -54.3325 420.189 232.359 -146.024 262.603 -1199.1 PRESSAVG: 949500 526.053 21.3509 87.6129 21.3509 695.839 70.2988 64.7131 56.6318 -1099.2 GPRESSAVG: 949500 525.032 8.87868 82.5392 21.3378 690.23 65.8527 65.2547 59.039 -1094.14 ENERGY: 949500 6366.6844 12362.7975 5078.2055 251.3640 -113057.7159 978.1221 2.2512 0.0000 35108.0798 -52910.2114 307.5952 -88018.2912 -52717.2194 309.2404 -12252.2390 -57.3677 455183.3818 40.8980 40.3747 SMD 949600 -11.0476 -10.9271 1.33853 0 0 -379.115 PRESSURE: 949600 -12346.5 192.336 -93.7521 192.336 -12135.5 169.535 -100.31 168.339 -13200.4 GPRESSURE: 949600 415.124 28.6288 62.4332 132.317 135.91 185.761 -146.184 374.578 -1042.85 PRESSAVG: 949600 528.006 1.92374 39.3877 1.92374 654.604 141.545 27.1569 136.387 -1187.81 GPRESSAVG: 949600 531.08 -1.87275 43.6779 5.3457 656.196 142.975 24.5016 134.059 -1195.02 ENERGY: 949600 6405.7165 12185.8634 5092.8280 259.5136 -113212.1050 1106.9685 2.5493 0.0000 35357.9976 -52800.6681 309.7848 -88158.6657 -52615.5015 308.8103 -12560.8052 -163.9380 454740.3351 -1.7332 -2.5824 SMD 949700 -10.6922 -10.8604 2.07548 0 0 -430.386 PRESSURE: 949700 -11538.9 -114.759 200.041 -114.759 -12129.1 236.614 201.379 230.926 -12978.4 GPRESSURE: 949700 813.967 -194.55 123.556 -117.043 601.489 53.2321 285.769 343.735 -516.307 PRESSAVG: 949700 629.924 -70.8531 94.5157 -70.8531 468.319 131.068 89.6837 129.014 -1064.8 GPRESSAVG: 949700 617.589 -55.8937 93.6085 -82.3618 473.919 128.665 93.7659 112.433 -1061.22 ENERGY: 949700 6474.3344 12371.2855 5063.2557 265.0659 -113438.7220 1358.4258 2.3749 0.0000 35031.3003 -52872.6795 306.9225 -87903.9798 -52690.4632 310.0326 -12215.4589 299.7163 454223.3119 11.1471 10.0967 SMD 949800 -11.0333 -10.7863 1.5867 0 0 -396.496 PRESSURE: 949800 -11468.5 439.644 327.671 439.644 -11640.2 141.359 319.379 131.683 -12790.5 GPRESSURE: 949800 646.218 292.249 49.6557 271.409 729.229 -98.6266 249.612 135.441 -511.941 PRESSAVG: 949800 537.264 -26.2299 81.8549 -26.2299 577.273 54.5959 78.1865 45.223 -1142.72 GPRESSAVG: 949800 539.359 -23.3061 87.3994 -20.2235 568.507 51.1491 64.011 60.2151 -1147.81 ENERGY: 949800 6327.2767 12310.2724 5106.2256 254.5335 -113267.2844 1247.3933 2.2676 0.0000 35092.8088 -52926.5067 307.4614 -88019.3155 -52742.3475 308.7120 -11966.3986 287.8353 454851.7531 -9.3928 -13.3135 SMD 949900 -10.7837 -10.6442 1.4333 0 0 -385.908 PRESSURE: 949900 -11604.4 258.89 39.555 258.89 -11633.3 283.215 30.3688 270.212 -13169.3 GPRESSURE: 949900 680.806 10.0176 131.514 57.6091 965.848 307.665 18.3213 218.854 -945.025 PRESSAVG: 949900 527.763 190.732 117.808 190.732 543.702 51.6741 111.991 41.605 -1132.66 GPRESSAVG: 949900 521.544 179.525 117.923 197.852 543.533 52.2933 129.735 43.821 -1125.62 ENERGY: 949900 6371.0029 12180.4992 5041.5091 253.6990 -113439.0106 1390.5575 2.1401 0.0000 35251.3449 -52948.2578 308.8504 -88199.6027 -52764.3962 308.8232 -12135.6931 233.8763 454779.5796 -20.3974 -20.1822 SMDTITLE: TS CURRENT_POSITION FORCE SMD 950000 -10.9512 -10.2607 0.916036 0 0 -350.038 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 950000 -11495.1 297.18 -90.0006 297.18 -11783.2 -8.68555 -97.6161 -18.7186 -13662.2 GPRESSURE: 950000 586.458 137.487 152.886 153.851 452.456 200.232 -21.0867 43.8448 -1563.03 PRESSAVG: 950000 593.598 145.277 80.6637 145.277 744.322 23.0053 71.357 15.121 -1285.17 GPRESSAVG: 950000 601.988 149.358 86.9306 134.013 743.308 25.1481 59.5103 6.75679 -1288.96 TIMING: 950000 CPU: 22074.3, 0.0232015/step Wall: 22074.3, 0.0232015/step, 32.5465 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950000 6446.4503 12369.6726 5063.6321 251.0118 -113474.1813 1266.2315 2.2305 0.0000 35265.3100 -52809.6426 308.9727 -88074.9526 -52627.0123 309.7574 -12313.5022 -174.7046 455190.7470 17.5844 18.7801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950000 WRITING COORDINATES TO DCD FILE AT STEP 950000 WRITING COORDINATES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART VELOCITIES SMD 950100 -11.5164 -9.99676 1.01616 0 0 -357.064 PRESSURE: 950100 -11454.3 -202.225 -102.055 -202.225 -11112.8 95.6841 -112.063 92.849 -13324.4 GPRESSURE: 950100 717.905 -150.927 -28.5355 -80.9447 868.196 167.725 -279.358 299.473 -1262.65 PRESSAVG: 950100 482.57 106.59 82.7544 106.59 692.753 -21.9898 76.8128 -25.7776 -1234.59 GPRESSAVG: 950100 479.524 117.579 84.0441 117.997 697.765 -19.3737 69.5593 -28.3682 -1236.3 ENERGY: 950100 6320.9454 12215.0659 5059.8422 262.6572 -113178.0121 1244.7709 2.8562 0.0000 35267.4436 -52804.4308 308.9914 -88071.8743 -52618.8460 309.5466 -11963.8181 107.8188 455154.5892 -19.7546 -19.6721 SMD 950200 -11.2231 -10.7442 1.40246 0 0 -383.973 PRESSURE: 950200 -11096.5 53.3782 114.883 53.3782 -10871.6 -233.753 107.77 -237.644 -13302.7 GPRESSURE: 950200 859.274 121.098 131.779 -85.2395 1010.63 -57.7733 136.726 -28.8555 -1189.51 PRESSAVG: 950200 630.24 92.4088 16.6727 92.4088 621.157 64.6404 8.36837 63.562 -1241.69 GPRESSAVG: 950200 633.785 100.72 4.6192 84.6681 622.92 71.7658 19.482 68.2035 -1247.01 ENERGY: 950200 6451.6421 12273.5580 5031.2680 243.5518 -113223.6708 1391.0329 1.5062 0.0000 35038.2736 -52792.8382 306.9836 -87831.1118 -52616.1669 309.7119 -11756.9356 226.7987 455335.5276 3.2357 3.2319 SMD 950300 -11.2071 -10.763 1.41471 0 0 -384.894 PRESSURE: 950300 -11765.1 -273.812 160.729 -273.812 -12010.6 69.318 146.314 70.9655 -13712.5 GPRESSURE: 950300 193.481 -6.64566 13.8977 -256.379 191.356 216.234 37.0125 88.4399 -1342.04 PRESSAVG: 950300 628.286 101.999 108.383 101.999 655.686 37.4863 96.926 37.3809 -1315.54 GPRESSAVG: 950300 627.989 92.7475 102.812 105.021 657.767 33.1317 94.6197 47.6045 -1305.16 ENERGY: 950300 6519.4562 12212.1619 5037.4253 246.2306 -113305.2186 1151.0061 2.4644 0.0000 35290.2418 -52846.2322 309.1912 -88136.4741 -52663.6555 308.6557 -12496.0936 -319.0688 455799.1653 -10.5214 -6.4668 SMD 950400 -11.0109 -11.1762 1.58906 0 0 -397.076 PRESSURE: 950400 -11083.8 -216.808 346.438 -216.808 -10874 316.179 331.225 307.947 -12890.4 GPRESSURE: 950400 1029.32 120.146 273.873 216.165 1052.71 152.421 225.333 196.288 -815.005 PRESSAVG: 950400 581.367 162.259 199.865 162.259 720.649 162.415 184.675 160.84 -1355.87 GPRESSAVG: 950400 583.304 157.314 207.329 158.749 718.989 162.642 176.456 151.049 -1353.17 ENERGY: 950400 6434.0396 12288.3828 5095.6850 235.8689 -113316.4593 1382.5830 1.7286 0.0000 35087.3017 -52790.8698 307.4131 -87878.1715 -52608.4562 309.0084 -11616.0518 422.3438 455948.3612 -17.9529 -16.9593 SMD 950500 -10.9727 -10.9549 1.28124 0 0 -375.759 PRESSURE: 950500 -12398.3 -32.0769 177.784 -32.0769 -11567.1 266.805 164.473 260.066 -13978.7 GPRESSURE: 950500 -5.14761 34.5998 185.483 104.461 464.72 209.538 80.1371 166.042 -1737.26 PRESSAVG: 950500 579.805 50.5385 79.5483 50.5385 748.709 39.6965 62.1757 34.5789 -1308.51 GPRESSAVG: 950500 581.697 58.3292 71.2821 54.4041 753.613 40.1752 70.3787 31.5865 -1320.81 ENERGY: 950500 6484.2167 12128.6865 5101.9810 246.7336 -112948.6062 850.7170 1.3619 0.0000 35248.3144 -52886.5952 308.8238 -88134.9095 -52699.0168 308.6809 -12648.0466 -425.8955 456104.3701 6.6692 4.8324 SMD 950600 -10.7949 -10.8256 1.50334 0 0 -391.26 PRESSURE: 950600 -12060.6 -230.391 37.17 -230.391 -11291.9 94.8848 22.2193 90.8938 -13796.3 GPRESSURE: 950600 746.947 -171.49 100.737 -122.54 848.276 86.9617 -111.768 194.131 -1464.29 PRESSAVG: 950600 500.237 50.5084 112.597 50.5084 814.373 135.718 101.93 126.321 -1341.83 GPRESSAVG: 950600 492.27 51.139 122.684 40.71 809.888 134.154 102.051 135.553 -1336.48 ENERGY: 950600 6407.0427 12346.0953 5113.5854 247.4404 -113477.9283 1346.4832 2.9139 0.0000 35200.9006 -52813.4668 308.4084 -88014.3674 -52626.7701 309.4855 -12382.9191 43.6449 455618.1530 -9.0717 -11.4411 SMD 950700 -10.6442 -10.6043 1.46324 0 0 -388.543 PRESSURE: 950700 -11310 -135.226 150.222 -135.226 -10854.3 290.838 145.948 288.586 -12999.5 GPRESSURE: 950700 886.115 15.1876 51.9701 119.54 1075.73 171.61 -99.2852 190.907 -1006.42 PRESSAVG: 950700 492.06 16.2474 78.3126 16.2474 750.736 149.035 70.587 142.657 -1306.35 GPRESSAVG: 950700 495.214 5.78132 77.8113 18.8214 744.919 151.993 75.3518 145.959 -1307.86 ENERGY: 950700 6329.0004 12244.2381 5098.2329 258.2842 -113672.0180 1495.2209 3.2010 0.0000 35377.8970 -52865.9435 309.9591 -88243.8405 -52681.1342 309.3083 -11721.2940 318.4754 456636.3254 -21.1833 -22.5766 SMD 950800 -11.0299 -10.6716 1.04271 0 0 -359.395 PRESSURE: 950800 -12266.7 23.2165 91.0529 23.2165 -11903.9 453.313 79.683 456.875 -13838.8 GPRESSURE: 950800 -8.33371 121.03 162.373 106.129 196.302 262.519 -95.4054 226.028 -1898.56 PRESSAVG: 950800 544.039 116.403 42.4839 116.403 693.067 182.95 39.4613 184.947 -1263.66 GPRESSAVG: 950800 540.734 125.749 42.9764 126.082 701.156 183.901 35.2137 170.991 -1264.88 ENERGY: 950800 6410.9929 12201.6811 5107.6454 258.0850 -113305.2205 1034.7964 4.0804 0.0000 35309.6819 -52978.2574 309.3615 -88287.9393 -52789.1167 309.5442 -12669.8138 -570.1955 456860.1853 -8.8529 -7.6633 SMD 950900 -10.7323 -10.7134 1.72933 0 0 -407.17 PRESSURE: 950900 -12755.1 304.841 -107.784 304.841 -11677.5 369.971 -116.396 368.482 -13768.6 GPRESSURE: 950900 62.1015 289.993 144.112 330.721 444.469 236.056 -16.043 272.959 -1431.83 PRESSAVG: 950900 418.9 97.1985 127.016 97.1985 798.109 82.4266 114.11 85.653 -1297.87 GPRESSAVG: 950900 429.407 83.9299 124.099 87.5853 796.318 78.4431 125.408 93.3206 -1293.74 ENERGY: 950900 6363.9657 12466.7440 5094.6470 254.7001 -113952.8561 1406.6458 1.6504 0.0000 35341.7151 -53022.7880 309.6421 -88364.5031 -52838.6697 309.7554 -12733.7355 -308.4193 455071.4083 -26.9528 -22.6717 SMD 951000 -11.0274 -10.774 1.30151 0 0 -377.515 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 951000 -11677.3 427.16 434.776 427.16 -11235.8 188.699 433.353 188.373 -13306.9 GPRESSURE: 951000 576.343 326.876 465.831 437.783 853.821 32.6821 303.609 -9.66398 -1119.9 PRESSAVG: 951000 560.261 86.549 150.242 86.549 699.638 135.852 150.435 127.858 -1310.22 GPRESSAVG: 951000 554.475 91.2937 151.403 87.2659 691.8 147.437 136.712 113.786 -1305.27 TIMING: 951000 CPU: 22097.5, 0.0231692/step Wall: 22097.5, 0.0231692/step, 32.4948 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 951000 6418.7431 12314.1492 5077.5782 225.7542 -113484.7411 1290.3556 2.8840 0.0000 35137.2309 -53018.0459 307.8506 -88155.2768 -52832.6926 309.4675 -12073.2944 103.4215 455274.3346 -16.7745 -19.6651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 951000 WRITING COORDINATES TO DCD FILE AT STEP 951000 WRITING COORDINATES TO RESTART FILE AT STEP 951000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 951000 FINISHED WRITING RESTART VELOCITIES SMD 951100 -11.1092 -10.6648 1.34927 0 0 -380.902 PRESSURE: 951100 -11832.4 405.29 211.753 405.29 -12227 374.899 215.842 380.78 -12855.6 GPRESSURE: 951100 529.433 138.275 313.541 258.898 238.778 279.741 109.294 206.96 -969.91 PRESSAVG: 951100 539.109 21.3691 95.3923 21.3691 632.529 80.7597 96.7232 88.2401 -1183.12 GPRESSAVG: 951100 536.169 17.6469 99.9699 38.4838 643.367 79.4429 105.646 93.5107 -1190.8 ENERGY: 951100 6371.6669 12259.4029 5056.6335 255.5722 -113621.0865 1320.4149 3.7966 0.0000 35341.7199 -53011.8795 309.6422 -88353.5994 -52823.7682 308.8206 -12305.0032 -67.2331 454889.7894 -3.8287 -3.7534 SMD 951200 -10.91 -10.7808 1.03815 0 0 -359.356 PRESSURE: 951200 -11777.1 351.064 258.349 351.064 -11702.6 300.468 247.593 303.239 -13409.9 GPRESSURE: 951200 623.609 78.2131 409.415 100.435 665.228 444.639 101.678 129.593 -1353.25 PRESSAVG: 951200 608.262 -1.7915 146.337 -1.7915 601.356 130.432 146.201 129.256 -1168.34 GPRESSAVG: 951200 613.662 1.91412 145.553 -11.0347 601.232 134.218 138.684 134.912 -1166.16 ENERGY: 951200 6347.7505 12236.9562 5037.2593 233.9613 -113686.6355 1401.0796 2.2234 0.0000 35410.9947 -53016.4105 310.2491 -88427.4052 -52830.7024 310.0376 -12296.5220 -21.4701 455166.7290 13.7603 16.2463 SMD 951300 -11.3104 -10.4717 0.87648 0 0 -348.193 PRESSURE: 951300 -11906.4 -315.359 -131.445 -315.359 -11810.2 -52.3185 -136.276 -61.237 -13333.2 GPRESSURE: 951300 393.975 -65.0924 105.91 -260.67 546.755 138.26 -53.6748 -55.7762 -1300.19 PRESSAVG: 951300 552.291 32.7929 -24.3603 32.7929 666.35 122.482 -30.7828 118.105 -1191.4 GPRESSAVG: 951300 554.776 43.779 -37.2221 26.024 658.41 110.876 -25.6038 121.24 -1194.28 ENERGY: 951300 6406.3558 12351.4589 5027.2156 258.1152 -113244.5728 1110.7130 1.8873 0.0000 35038.8962 -53049.9307 306.9890 -88088.8269 -52864.2000 309.3666 -12349.9328 -119.8193 455481.8595 9.0800 6.3012 SMD 951400 -10.5796 -10.5431 0.868865 0 0 -347.733 PRESSURE: 951400 -11774.8 -279.748 32.9265 -279.748 -11684.2 -4.18222 28.0856 -12.2649 -13982.1 GPRESSURE: 951400 534.761 151.722 323.994 -113.343 345.041 126.507 -5.31766 -10.2834 -1884.61 PRESSAVG: 951400 541.643 -101.164 34.863 -101.164 588.708 130.329 32.7988 124.013 -1133.29 GPRESSAVG: 951400 532.5 -105.88 38.8733 -92.1644 594.742 129.781 28.7291 126.341 -1129.59 ENERGY: 951400 6416.3723 12314.1569 4998.6720 241.1985 -113423.0191 1091.2121 3.1359 0.0000 35424.5244 -52933.7471 310.3677 -88358.2715 -52747.1490 309.5271 -12480.3969 -334.9362 455415.5509 -0.9788 -0.7842 SMD 951500 -11.3227 -10.5035 0.865361 0 0 -347.559 PRESSURE: 951500 -11830.2 99.5524 -36.103 99.5524 -11302.2 -9.24797 -43.9584 -24.0613 -13568.3 GPRESSURE: 951500 703.233 156.171 115.44 95.1979 801.294 91.3816 -84.2418 10.3112 -1354.01 PRESSAVG: 951500 532.775 8.29478 54.913 8.29478 672.511 -5.19194 47.7095 -15.6845 -1239.09 GPRESSAVG: 951500 530.765 7.26836 62.2447 12.8143 668.843 3.74466 33.1476 -18.5164 -1235.36 ENERGY: 951500 6457.1766 12361.8599 5098.3460 261.5353 -113437.2219 1092.9402 5.2765 0.0000 35304.0738 -52856.0137 309.3123 -88160.0875 -52668.0603 310.2950 -12233.5778 50.1710 454549.4312 -11.2669 -11.9172 SMD 951600 -10.8825 -10.5806 1.32474 0 0 -379.546 PRESSURE: 951600 -12123.3 -598.352 12.2033 -598.352 -12051.3 -134.233 7.8535 -143.873 -13353.1 GPRESSURE: 951600 350.364 -322.217 -53.7622 -440.788 436.358 215.179 -55.3129 -34.5966 -1236.72 PRESSAVG: 951600 484.245 61.0123 14.2151 61.0123 715.676 149.826 5.36737 137.212 -1188.81 GPRESSAVG: 951600 490.181 54.8239 14.6208 55.1555 714.138 148.77 15.8655 133.334 -1187.39 ENERGY: 951600 6456.1923 12329.9746 5105.8661 262.3218 -113600.4391 1205.5161 3.6379 0.0000 35377.3555 -52859.5748 309.9544 -88236.9303 -52670.7986 311.1794 -12509.2395 -149.9997 455469.2344 3.7034 5.6446 SMD 951700 -10.9554 -10.879 1.54181 0 0 -394.697 PRESSURE: 951700 -11954.3 -413.645 -63.806 -413.645 -11490.1 145.921 -71.086 145.966 -13246.5 GPRESSURE: 951700 376.259 -8.75933 -27.2038 -38.6557 815.427 249.674 -166.799 18.2588 -1113.93 PRESSAVG: 951700 454.356 -114.798 -76.0027 -114.798 801.454 29.3157 -80.1926 28.1991 -1201.97 GPRESSAVG: 951700 455.879 -109.351 -79.1496 -103.897 804.295 24.0652 -80.7894 29.3419 -1205.03 ENERGY: 951700 6471.4608 12340.3697 5073.4050 244.7008 -113267.1694 1177.7732 1.7608 0.0000 35067.4047 -52890.2944 307.2388 -87957.6991 -52709.7739 309.7028 -12230.2912 25.9183 455393.9553 17.9466 18.3807 SMD 951800 -11.2829 -10.8798 1.51146 0 0 -392.658 PRESSURE: 951800 -11254.8 -485.719 7.26578 -485.719 -11033 108.003 -1.10373 107.763 -13280.7 GPRESSURE: 951800 895.14 -283.711 -31.8749 -197.218 990.778 -68.4444 50.2266 135.569 -930.607 PRESSAVG: 951800 416.42 -24.6755 131.991 -24.6755 743.975 149.209 123.106 151.624 -1144.48 GPRESSAVG: 951800 409.848 -26.6666 134.68 -37.2251 741.97 140.504 135.128 151.529 -1148.32 ENERGY: 951800 6461.9575 12271.3541 5112.0758 256.2119 -113493.2262 1356.7467 1.4282 0.0000 35106.0214 -52927.4305 307.5771 -88033.4519 -52740.7681 309.1237 -11856.1840 318.4370 454661.5022 5.3059 1.1648 SMD 951900 -10.8155 -10.7933 1.08855 0 0 -363.344 PRESSURE: 951900 -11290.3 -192.715 299.385 -192.715 -10984.1 144.057 305.383 142.261 -13176.5 GPRESSURE: 951900 733.519 -100.686 308.722 157.814 903.028 126.48 353.129 203.876 -1097.57 PRESSAVG: 951900 559.693 -51.114 142.774 -51.114 624.867 177.945 143.067 180.818 -1282.05 GPRESSAVG: 951900 548.578 -53.5849 140.125 -42.3225 626.625 180.446 133.923 173.996 -1275.65 ENERGY: 951900 6450.7370 12244.3276 5144.8611 264.3552 -113399.2452 1221.8843 1.8020 0.0000 35155.6202 -52915.6577 308.0117 -88071.2779 -52727.5502 309.1011 -11816.9544 179.6599 455411.1581 -32.4971 -33.4827 SMD 952000 -10.9563 -10.6568 0.895703 0 0 -350.015 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 952000 -11524.9 -180.223 -76.5576 -180.223 -11248.6 -246.323 -72.8618 -263.271 -13417.9 GPRESSURE: 952000 413.509 -30.119 5.97083 69.8931 431.594 -260.399 -95.1949 -292.426 -1354.21 PRESSAVG: 952000 646.068 12.0743 70.4873 12.0743 653.445 5.78882 78.6177 -6.82673 -1192.41 GPRESSAVG: 952000 666.11 15.9587 65.5381 -0.845316 645.149 9.81078 89.3878 -3.39441 -1198.06 TIMING: 952000 CPU: 22120.7, 0.0232312/step Wall: 22120.7, 0.0232312/step, 32.5753 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 952000 6369.0103 12359.9792 5083.6584 246.6940 -113468.2766 1177.3255 3.0251 0.0000 35341.2221 -52887.3620 309.6378 -88228.5841 -52694.4037 309.4865 -12063.8119 -169.7012 454606.6857 35.7014 37.7318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 952000 WRITING COORDINATES TO DCD FILE AT STEP 952000 WRITING COORDINATES TO RESTART FILE AT STEP 952000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 952000 FINISHED WRITING RESTART VELOCITIES SMD 952100 -10.9593 -10.4039 0.962238 0 0 -354.707 PRESSURE: 952100 -11374.4 40.9844 -17.9574 40.9844 -11465.1 241.04 -16.7278 231.829 -13505.1 GPRESSURE: 952100 707.11 98.1671 -23.2905 64.7903 493.316 328.53 108.372 188.788 -1359.08 PRESSAVG: 952100 595.519 -9.45969 -3.972 -9.45969 672.976 14.8018 -1.44323 -0.437446 -1271.75 GPRESSAVG: 952100 595.825 -11.6667 3.99988 -11.4867 681.977 19.0766 -6.51954 6.78661 -1268.42 ENERGY: 952100 6482.6405 12171.3182 5064.5533 252.4757 -113520.2008 1296.3798 2.8266 0.0000 35339.8726 -52910.1342 309.6260 -88250.0068 -52720.1642 309.2921 -12114.8781 -52.8858 453752.7256 -1.0833 3.1259 SMD 952200 -11.0997 -10.6736 1.23123 0 0 -373.466 PRESSURE: 952200 -11664.8 204.251 -163.638 204.251 -11556.5 175.054 -163.586 175.264 -13614.6 GPRESSURE: 952200 530.199 204.087 12.9707 105.592 491.093 318.908 -44.9987 321.247 -1304.08 PRESSAVG: 952200 646.033 4.01899 46.6035 4.01899 569.442 141.732 47.8117 137.003 -1225.37 GPRESSAVG: 952200 641.987 7.41305 40.3266 9.897 578.606 141.683 48.5982 127.559 -1229.5 ENERGY: 952200 6416.2717 12359.8239 5108.9647 241.6147 -113347.1291 1080.1443 2.6144 0.0000 35257.4366 -52880.2588 308.9037 -88137.6953 -52697.2210 310.2197 -12278.6494 -94.2635 454113.6597 -3.2976 -2.9681 LDB: ============= START OF LOAD BALANCING ============== 22169.8 LDB: ============== END OF LOAD BALANCING =============== 22169.8 SMD 952300 -10.8826 -10.6798 1.40108 0 0 -385.336 PRESSURE: 952300 -11603 79.5956 -44.1432 79.5956 -11464.3 58.8433 -48.1203 62.6517 -13792 GPRESSURE: 952300 484.965 36.5838 90.1893 122.305 846.439 29.6937 46.9224 140.473 -1480.33 PRESSAVG: 952300 736.531 -41.2594 48.0427 -41.2594 537.002 118.205 46.6615 122.533 -1250.06 GPRESSAVG: 952300 740.244 -44.6435 49.6555 -39.4763 532.857 112.417 42.9781 125.362 -1243.61 ENERGY: 952300 6400.5910 12210.0334 5055.3836 249.0311 -113404.4622 1044.7109 4.3062 0.0000 35553.7856 -52886.6203 311.5002 -88440.4059 -52689.4841 309.3230 -12286.3929 -49.6411 454205.6734 7.8249 9.8301 LDB: ============= START OF LOAD BALANCING ============== 22172.2 LDB: TIME 22172.2 LOAD: AVG 1.54525 MAX 1.60423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26259 LDB: TIME 22172.2 LOAD: AVG 1.54525 MAX 1.60423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26259 LDB: ============== END OF LOAD BALANCING =============== 22172.2 SMD 952400 -10.7767 -10.7004 1.69091 0 0 -405.543 PRESSURE: 952400 -11946 -55.7112 61.3914 -55.7112 -11662.9 51.6717 56.2484 59.6867 -14187.7 GPRESSURE: 952400 484.506 -282.62 -141.458 -136.595 680.242 85.5645 102.905 4.33954 -1546.4 PRESSAVG: 952400 689.239 -45.0296 -30.0031 -45.0296 554.407 -47.1731 -33.3312 -42.5002 -1289.26 GPRESSAVG: 952400 689.974 -43.6183 -29.5753 -41.6766 556.662 -46.8833 -33.9055 -41.6977 -1290.85 ENERGY: 952400 6425.5556 12268.1163 5025.2927 244.8098 -113179.8176 1058.4135 4.3790 0.0000 35379.6558 -52773.5949 309.9745 -88153.2507 -52580.4994 309.9454 -12598.8533 -127.2157 454579.6001 -15.2052 -14.7382 SMD 952500 -10.9144 -10.9723 1.49644 0 0 -392.101 PRESSURE: 952500 -11992.4 -189.579 -97.0368 -189.579 -11154.5 -5.45709 -100.152 -2.37704 -13188.2 GPRESSURE: 952500 722.448 -120.937 -229.472 -226.213 971.522 30.6862 -233.545 -48.2615 -748.128 PRESSAVG: 952500 654.385 -79.5784 -68.2754 -79.5784 645.346 123.801 -73.1014 126.092 -1280.45 GPRESSAVG: 952500 649.75 -71.3921 -61.345 -81.6439 634.476 127.732 -70.8113 128.078 -1277.45 ENERGY: 952500 6469.8602 12272.5776 5089.7700 242.6709 -113227.6419 1151.4837 2.3608 0.0000 35261.8799 -52737.0388 308.9427 -87998.9187 -52547.0957 309.6685 -12111.7114 315.2804 454251.3143 6.4274 2.2575 SMD 952600 -10.7485 -10.6625 1.49111 0 0 -391.8 PRESSURE: 952600 -12202.3 23.7209 109.116 23.7209 -12125.7 -127.019 112.052 -121.3 -13538.1 GPRESSURE: 952600 91.1792 97.9813 127.961 -143.409 126.917 140.667 27.5811 -91.972 -1342.49 PRESSAVG: 952600 597.69 9.33366 44.7994 9.33366 553.255 6.25362 43.7179 9.10522 -1170.03 GPRESSAVG: 952600 597.835 7.77649 46.0351 9.39348 555.096 6.65876 39.88 11.1479 -1175.3 ENERGY: 952600 6497.6826 12194.1841 5118.6242 258.6557 -113070.0525 1017.6366 1.4024 0.0000 35247.8783 -52733.9886 308.8200 -87981.8669 -52545.4975 310.1689 -12622.0241 -374.7967 455348.7534 -6.3623 -7.4577 SMD 952700 -10.883 -10.842 1.67511 0 0 -404.653 PRESSURE: 952700 -11395.3 -18.6303 -267.976 -18.6303 -12154.9 326.394 -265.916 336.016 -12997.5 GPRESSURE: 952700 1064.04 32.5174 -114.563 52.6753 103.043 260.363 35.4358 278.119 -835.774 PRESSAVG: 952700 723.232 67.4509 36.0809 67.4509 467.239 12.5238 42.533 18.2551 -1223.17 GPRESSAVG: 952700 723.764 59.5627 29.4359 72.6816 468.299 7.40414 49.8829 18.322 -1223.8 ENERGY: 952700 6381.1137 12279.4879 5058.8827 241.5213 -113185.9849 1101.9007 1.1050 0.0000 35392.4934 -52729.4802 310.0870 -88121.9736 -52544.3532 309.5091 -12182.5376 110.4356 455555.8513 -10.9003 -10.5777 SMD 952800 -10.8206 -10.5928 1.67204 0 0 -404.509 PRESSURE: 952800 -11430.5 -202.959 -274.438 -202.959 -11592.8 -142.464 -278.372 -139.704 -13142.5 GPRESSURE: 952800 928.023 -101.22 -184.639 96.2575 605.804 -129.193 71.2614 -92.9552 -1075.98 PRESSAVG: 952800 743.42 134.017 -28.8419 134.017 436.251 32.7039 -33.6101 38.159 -1143.92 GPRESSAVG: 952800 740.025 136.33 -24.7637 131.223 432.84 41.075 -40.4111 30.4814 -1139.63 ENERGY: 952800 6452.3532 12377.6715 5029.3037 244.8522 -113370.4158 1098.0944 1.2645 0.0000 35431.7554 -52735.1209 310.4310 -88166.8763 -52549.1950 310.2778 -12055.2806 152.6142 454658.8206 11.9154 11.0787 SMD 952900 -10.6597 -10.7127 1.82979 0 0 -415.54 PRESSURE: 952900 -11776.2 86.3605 -438.854 86.3605 -11628.9 200.285 -439.679 204.357 -13606.6 GPRESSURE: 952900 667.995 98.4344 -285.547 170.1 349.929 211.56 -271.302 333.445 -1636.91 PRESSAVG: 952900 729.771 11.8387 -81.6688 11.8387 574.138 91.8706 -77.6912 89.2062 -1306.93 GPRESSAVG: 952900 731.536 19.6931 -93.1863 10.628 572.498 77.1539 -63.4209 109.377 -1315 ENERGY: 952900 6326.3846 12235.0699 5038.2659 246.3090 -113266.9900 1220.5962 0.9793 0.0000 35453.7010 -52745.6841 310.6233 -88199.3851 -52562.5720 310.0852 -12337.2651 -206.3283 455736.1424 -1.0083 -3.6541 SMD 953000 -10.9564 -10.8288 1.57207 0 0 -397.703 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 953000 -11086.2 -191.907 114.975 -191.907 -11273.2 130.759 112.05 139.861 -13313.9 GPRESSURE: 953000 853.243 -115.635 42.2726 -135.212 596.445 132.982 153.908 151.991 -1423.39 PRESSAVG: 953000 682.528 52.1801 -21.7229 52.1801 663.037 43.6908 -22.643 52.5529 -1281.13 GPRESSAVG: 953000 674.765 36.9142 -18.1716 45.7763 668.774 55.1587 -29.2721 34.1197 -1272.36 TIMING: 953000 CPU: 22144, 0.0232869/step Wall: 22144, 0.0232869/step, 32.647 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 953000 6344.4552 12280.9636 5083.5240 259.8482 -113506.3519 1278.8111 0.8145 0.0000 35471.5246 -52786.4108 310.7794 -88257.9353 -52594.9609 310.1434 -11891.1007 8.7650 455537.6820 21.4767 23.7258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 953000 WRITING COORDINATES TO DCD FILE AT STEP 953000 WRITING COORDINATES TO RESTART FILE AT STEP 953000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 953000 FINISHED WRITING RESTART VELOCITIES SMD 953100 -10.6096 -10.6659 2.05977 0 0 -431.657 PRESSURE: 953100 -11633.4 -18.7985 -122.464 -18.7985 -11728.1 274.321 -116.101 278.756 -13042.6 GPRESSURE: 953100 516.596 -25.7616 -163.555 -5.4867 550.406 180.059 -221.908 319.637 -1037.98 PRESSAVG: 953100 675.385 -70.2936 17.1045 -70.2936 688.721 -1.59942 19.6767 5.17039 -1329.48 GPRESSAVG: 953100 683.544 -67.6895 17.692 -75.6041 688.144 -1.3795 19.0364 5.14167 -1329.26 ENERGY: 953100 6424.4060 12182.3104 5034.2709 254.3258 -113422.9984 1325.5630 1.4876 0.0000 35406.3103 -52794.3243 310.2081 -88200.6346 -52606.8567 310.1979 -12134.7228 9.6754 455894.0864 11.5419 14.1427 SMD 953200 -10.7673 -10.6249 1.7511 0 0 -410.28 PRESSURE: 953200 -11962.5 -207.036 103.791 -207.036 -11768.2 68.0264 105.992 68.1805 -13649.3 GPRESSURE: 953200 500.976 -62.8796 246.23 -46.9367 250.594 -45.6731 163.457 42.5067 -1563.59 PRESSAVG: 953200 649.621 4.8606 -81.5037 4.8606 616.461 154.514 -73.8669 153.395 -1254.46 GPRESSAVG: 953200 643.089 9.27814 -72.3071 13.5754 627.178 161.098 -68.6962 154.098 -1258.53 ENERGY: 953200 6451.1979 12302.7142 5050.8419 252.2395 -113283.9170 1004.7018 0.7385 0.0000 35480.4306 -52741.0527 310.8575 -88221.4833 -52554.9333 310.8269 -12459.9808 -270.6731 455682.0445 3.8753 3.9132 SMD 953300 -11.2163 -10.6006 1.58 0 0 -398.462 PRESSURE: 953300 -10766.8 -31.0768 -139.964 -31.0768 -11189.1 149.771 -144.124 154.95 -13302.8 GPRESSURE: 953300 1195.26 66.0445 36.161 89.7568 765.623 162.696 105.882 253.665 -1171.2 PRESSAVG: 953300 672.964 82.0158 28.6596 82.0158 566.692 12.7151 29.4036 13.4121 -1259.62 GPRESSAVG: 953300 669.602 81.917 28.3446 87.7681 557.333 13.592 27.3565 6.88579 -1259.21 ENERGY: 953300 6346.7145 12369.5900 5011.7642 259.9214 -113467.4217 1324.4703 0.3848 0.0000 35388.1657 -52766.4107 310.0491 -88154.5764 -52583.1648 310.4258 -11752.9160 263.2294 455492.4392 -6.6531 -10.7588 SMD 953400 -11.7795 -10.276 1.67878 0 0 -405.395 PRESSURE: 953400 -11891.6 123.266 -13.2258 123.266 -11743.5 71.7223 -4.38329 83.3249 -13853.8 GPRESSURE: 953400 136.248 73.2388 80.5797 170.576 500.543 15.4128 249.805 -22.5717 -1473.56 PRESSAVG: 953400 697.456 -19.5372 64.8823 -19.5372 692.881 -2.536 65.5962 9.5849 -1379.18 GPRESSAVG: 953400 700.548 -8.63509 64.5649 -28.3855 695.189 -5.15902 64.6034 21.0811 -1373.11 ENERGY: 953400 6435.3223 12445.9525 5091.5004 247.8392 -113498.0406 1280.0557 0.8474 0.0000 35234.8584 -52761.6646 308.7059 -87996.5230 -52577.0288 310.3666 -12496.3056 -278.9235 456030.0322 3.7181 7.5420 SMD 953500 -11.6617 -9.9908 1.73973 0 0 -409.699 PRESSURE: 953500 -11712.4 -184.915 52.4411 -184.915 -11840.1 262.707 47.3673 265.31 -13515.8 GPRESSURE: 953500 359.14 -179.103 143.916 -257.842 287.32 300.171 286.551 175.388 -1398.85 PRESSAVG: 953500 598.577 -133.093 2.64317 -133.093 608.317 146.927 3.11834 153.611 -1125.91 GPRESSAVG: 953500 614.051 -142.341 -11.0848 -130.278 603.022 141.353 -2.93518 157.471 -1141.32 ENERGY: 953500 6388.7339 12235.8227 5049.1541 243.0218 -113303.0210 1091.5365 0.8599 0.0000 35403.3994 -52890.4926 310.1826 -88293.8920 -52701.2337 309.6363 -12356.1268 -250.7955 456746.0457 26.9952 25.2522 SMD 953600 -11.2586 -10.4304 1.4995 0 0 -393.077 PRESSURE: 953600 -11137.8 11.3204 -25.2247 11.3204 -11908.3 216.256 -34.9932 224.419 -13189.4 GPRESSURE: 953600 897.387 102.952 -9.60029 -165.431 429.985 265.382 -36.871 430.049 -922.924 PRESSAVG: 953600 646.205 -19.2952 -23.3666 -19.2952 606.727 141.304 -32.1837 144.325 -1240.08 GPRESSAVG: 953600 635.73 -26.0484 -24.0741 -20.4172 611.969 134.205 -25.7203 136.182 -1228.91 ENERGY: 953600 6516.7841 12186.5089 5138.6715 240.8319 -113561.3062 1453.2844 0.7804 0.0000 35198.7430 -52825.7020 308.3895 -88024.4450 -52648.3797 309.9845 -12078.4809 134.8162 455818.2926 4.2824 6.2623 SMD 953700 -10.9747 -10.8061 1.55452 0 0 -396.969 PRESSURE: 953700 -11587.1 -113.627 26.9189 -113.627 -11261.1 33.3237 17.8857 46.5845 -13308.8 GPRESSURE: 953700 417.64 -5.15647 82.935 -184.545 733.461 39.0363 39.2337 102.32 -1165.04 PRESSAVG: 953700 662.293 -51.9465 113.666 -51.9465 667.123 57.8265 104.848 72.6185 -1341.69 GPRESSAVG: 953700 659.339 -36.0044 116.445 -51.8585 668.893 59.7823 98.8359 79.0054 -1335.71 ENERGY: 953700 6452.6315 12295.1601 5097.1036 253.9714 -113520.7402 1219.0916 0.7123 0.0000 35391.5682 -52810.5015 310.0789 -88202.0697 -52622.0932 309.5484 -12052.3188 -4.6470 456298.4156 -4.0901 -2.4934 SMD 953800 -10.6264 -10.4525 2.10919 0 0 -435.577 PRESSURE: 953800 -12209.7 -322.863 344.958 -322.863 -11951.7 -442.816 329.866 -442.825 -13298.6 GPRESSURE: 953800 175.406 -306.914 91.1681 -255.984 274.313 -317.821 247.034 -264.42 -1251.47 PRESSAVG: 953800 502.272 -46.2668 38.2893 -46.2668 721.026 21.8613 26.7939 28.7797 -1214.68 GPRESSAVG: 953800 515.28 -45.4721 39.9139 -41.6634 712.643 21.4276 26.5405 22.811 -1224.67 ENERGY: 953800 6529.6848 12154.3096 5140.6499 243.7701 -113217.9372 1016.4458 0.9499 0.0000 35356.9764 -52775.1508 309.7758 -88132.1272 -52586.8969 309.7925 -12486.6698 -267.2498 456398.3364 2.8728 1.0831 SMD 953900 -11.1805 -10.6375 1.78093 0 0 -412.839 PRESSURE: 953900 -12177.4 -228.61 41.0655 -228.61 -11555.7 -50.0045 25.3686 -58.8482 -13281.2 GPRESSURE: 953900 396.802 -225.867 56.3357 -106.347 640.826 95.8848 124.742 293.426 -1072.98 PRESSAVG: 953900 469.643 -68.5814 40.5284 -68.5814 678.379 0.970847 21.0537 -3.03674 -1186.38 GPRESSAVG: 953900 472.691 -74.3776 43.0641 -64.3389 675.875 4.75452 26.0307 5.25128 -1180.64 ENERGY: 953900 6468.9259 12401.5115 5100.5725 263.1735 -113318.4447 1089.3506 2.1450 0.0000 35240.8647 -52751.9010 308.7585 -87992.7656 -52572.6816 309.8565 -12338.1155 -11.7851 456747.4625 -12.7854 -10.6902 SMD 954000 -11.529 -10.5203 1.85378 0 0 -417.971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 954000 -12178.6 -350.71 -726.9 -350.71 -11873.5 13.5208 -727.685 5.52953 -14099.1 GPRESSURE: 954000 264.102 -206.384 -207.569 -98.6469 231.767 172.548 -386.55 192.418 -1624.57 PRESSAVG: 954000 589.752 -60.4002 -83.859 -60.4002 613.794 107.897 -89.4862 102.29 -1219.43 GPRESSAVG: 954000 584.113 -61.8891 -83.4886 -61.2362 617.545 113.736 -97.2332 103.523 -1224.02 TIMING: 954000 CPU: 22167.3, 0.0232759/step Wall: 22167.3, 0.0232759/step, 32.625 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 954000 6461.6890 12364.7273 5162.4830 253.5792 -113360.2068 1044.3647 0.9814 0.0000 35260.5393 -52811.8428 308.9309 -88072.3821 -52622.6955 310.1798 -12717.0584 -376.2322 457119.1947 -5.2947 -7.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 954000 WRITING COORDINATES TO DCD FILE AT STEP 954000 WRITING COORDINATES TO RESTART FILE AT STEP 954000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 954000 FINISHED WRITING RESTART VELOCITIES SMD 954100 -10.6401 -10.0357 1.7012 0 0 -407.438 PRESSURE: 954100 -11406.5 -79.1704 65.2005 -79.1704 -11424.2 -147.303 58.2807 -153.01 -13584.6 GPRESSURE: 954100 891.978 11.2016 130.633 -35.3681 607.526 83.9547 -3.81788 32.6057 -1029.77 PRESSAVG: 954100 682.591 4.12701 -0.352957 4.12701 584.835 95.0606 -4.20624 90.3436 -1268.92 GPRESSAVG: 954100 674.087 1.8666 0.985683 8.4973 589.973 85.5996 -3.08879 88.5541 -1266.28 ENERGY: 954100 6419.1762 12438.7981 5084.5340 249.2925 -113652.9862 1206.4383 1.5292 0.0000 35327.0861 -52926.1318 309.5140 -88253.2179 -52738.5731 310.1449 -12138.4379 156.5794 454530.8745 -0.4980 -0.7403 SMD 954200 -10.3124 -10.0864 1.56582 0 0 -398.102 PRESSURE: 954200 -11944.6 178.195 208.39 178.195 -11160.9 71.8915 211.403 68.6566 -13584.7 GPRESSURE: 954200 637.969 9.78891 44.8853 1.91721 979.341 68.2003 13.8507 161.663 -1172.74 PRESSAVG: 954200 687.863 13.4538 20.2063 13.4538 622.098 167.787 20.8202 157.489 -1326.55 GPRESSAVG: 954200 692.229 23.0343 11.2648 -2.03912 614.505 182.871 19.3986 147.419 -1329.16 ENERGY: 954200 6378.6565 12356.7272 5047.2491 239.3563 -113638.2177 1260.0413 1.0801 0.0000 35332.4920 -53022.6152 309.5613 -88355.1072 -52829.4873 310.2628 -12230.0625 148.1890 455938.3587 -5.5299 -7.4755 SMD 954300 -10.8501 -10.3099 1.62574 0 0 -402.335 PRESSURE: 954300 -11477.8 119.267 108.142 119.267 -11482.6 23.7839 127.296 16.9339 -14007.2 GPRESSURE: 954300 484.389 52.0027 22.991 113.582 957.178 81.3397 -1.29449 78.0598 -1533.94 PRESSAVG: 954300 664.281 36.3478 -16.3605 36.3478 685.251 66.0943 -5.46402 62.9961 -1338.27 GPRESSAVG: 954300 663.336 29.0238 -8.4934 42.8788 683.892 53.8909 -9.03024 67.1739 -1336.03 ENERGY: 954300 6393.1272 12306.3864 5122.3537 233.1256 -113677.9884 1287.5992 1.2733 0.0000 35364.9490 -52969.1741 309.8457 -88334.1231 -52782.9224 309.4354 -12322.5216 -30.7907 456253.1478 3.7549 3.7326 SMD 954400 -11.4011 -10.6578 1.57641 0 0 -398.977 PRESSURE: 954400 -11446.8 -309.037 -174.708 -309.037 -11803.9 -216.331 -166.511 -218.592 -13821.7 GPRESSURE: 954400 822.37 -241.44 -156.998 -337.6 457.563 -9.04477 -85.3593 -59.9098 -1251.45 PRESSAVG: 954400 708.685 -41.22 -96.5923 -41.22 740.025 55.3845 -82.2833 53.3522 -1376.38 GPRESSAVG: 954400 708.721 -48.9301 -101.412 -49.4946 744.59 59.7129 -62.2026 61.1371 -1378.99 ENERGY: 954400 6473.3953 12289.7417 5097.5366 268.7263 -113662.4887 1343.5112 2.5823 0.0000 35191.0242 -52995.9711 308.3219 -88186.9953 -52811.7720 310.0953 -12357.4348 9.4953 456043.3426 24.1091 24.7743 SMD 954500 -11.2753 -10.291 1.20837 0 0 -373.475 PRESSURE: 954500 -11198.7 -69.5651 -149.071 -69.5651 -11424.5 -170.965 -142.672 -172.314 -13290.2 GPRESSURE: 954500 1014.73 47.5713 27.611 106.312 882.247 -219.559 89.0898 -173.944 -1099 PRESSAVG: 954500 674.705 -2.27645 -32.9538 -2.27645 634.905 46.903 -24.9412 40.8202 -1344.89 GPRESSAVG: 954500 666.879 1.61289 -32.3775 3.22756 638.048 49.7783 -41.0039 38.6823 -1349.7 ENERGY: 954500 6452.7250 12270.6156 5058.5173 237.0651 -113919.4521 1661.4433 0.6615 0.0000 35210.7083 -53027.7162 308.4943 -88238.4245 -52840.7481 309.1779 -11971.1558 265.9925 456199.2180 -11.7587 -14.9227 SMD 954600 -11.6543 -10.398 1.53922 0 0 -396.532 PRESSURE: 954600 -12252 -28.1884 -209.719 -28.1884 -11428.9 -316.63 -201.015 -318.194 -14050.5 GPRESSURE: 954600 23.8425 10.6891 7.65672 -284.088 422.131 -134.642 -42.6652 -126.727 -2015.14 PRESSAVG: 954600 590.61 49.6386 -51.9173 49.6386 722.77 -3.8734 -47.5292 -2.86737 -1384.8 GPRESSAVG: 954600 604.41 47.728 -52.9886 48.9131 714.25 -16.187 -45.968 -10.1169 -1392.94 ENERGY: 954600 6440.9613 12329.8624 5088.5640 270.6781 -113285.7408 1045.1386 0.4991 0.0000 35125.4343 -52984.6031 307.7472 -88110.0373 -52798.0253 309.3490 -12577.1274 -523.0568 457445.7115 -23.8078 -24.7590 SMD 954700 -11.0607 -10.4657 1.3556 0 0 -383.844 PRESSURE: 954700 -11346.1 250.055 -61.6864 250.055 -11479.2 -33.4887 -58.6509 -34.4191 -13049.2 GPRESSURE: 954700 730.93 224.139 13.3795 131.058 462.108 -12.7429 269.287 -31.4653 -1168.53 PRESSAVG: 954700 577.462 93.2147 -52.9336 93.2147 685.304 -46.7678 -45.0027 -48.5871 -1275.37 GPRESSAVG: 954700 566.805 99.7821 -50.2564 85.3044 692.483 -39.9173 -42.9004 -35.5107 -1263.28 ENERGY: 954700 6326.4235 12203.4597 5055.4960 242.0764 -113148.7661 1176.0560 1.1656 0.0000 35151.4865 -52992.6024 307.9755 -88144.0888 -52799.6790 308.8661 -11958.1361 8.1697 456968.2104 -4.1998 -1.3305 SMD 954800 -10.6007 -10.5768 1.74806 0 0 -411.181 PRESSURE: 954800 -11046 -352.628 -69.0854 -352.628 -11680.8 -207.234 -57.5089 -212.131 -12944.6 GPRESSURE: 954800 950.987 -249.779 -89.0176 -130.281 617.208 -149.418 11.6722 118.563 -828.497 PRESSAVG: 954800 742.47 -37.9399 -59.8095 -37.9399 641.17 -10.9179 -53.1911 -12.3239 -1336.32 GPRESSAVG: 954800 739.662 -48.1888 -60.8713 -14.0623 646.506 -12.0415 -59.0285 -11.375 -1333.38 ENERGY: 954800 6406.5167 12218.1889 5053.0718 251.3532 -113692.2799 1541.1483 1.1108 0.0000 35135.0965 -53085.7937 307.8319 -88220.8902 -52898.5608 308.0719 -11890.4619 246.5657 456317.9987 15.7731 17.5962 SMD 954900 -10.7434 -10.6021 2.13224 0 0 -437.942 PRESSURE: 954900 -11716.8 -19.7959 -345.818 -19.7959 -11521.3 297.232 -323.141 308.761 -13046.4 GPRESSURE: 954900 580.237 -4.14282 -201.967 2.20043 606.013 162.099 -152.919 85.9282 -1075.99 PRESSAVG: 954900 588.94 0.52289 3.83054 0.52289 527.68 56.8933 23.0322 59.6824 -1174.42 GPRESSAVG: 954900 598.28 -5.38339 0.617645 -12.6263 525.736 54.8872 29.8496 39.0307 -1179.86 ENERGY: 954900 6462.5982 12115.7372 5091.6624 236.8259 -113432.6685 1360.7714 3.1055 0.0000 35017.5226 -53144.4454 306.8018 -88161.9679 -52957.5376 307.8723 -12094.8021 36.7527 457800.5858 -19.2656 -18.6132 SMD 955000 -10.9834 -10.446 1.96661 0 0 -426.504 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 955000 -12540 164.638 -124.053 164.638 -11812 -194.258 -106.543 -183.165 -13596.1 GPRESSURE: 955000 202.681 224.014 18.8951 180.047 363.866 -125.357 70.1121 -26.7637 -1427.87 PRESSAVG: 955000 697.459 -21.0519 43.2747 -21.0519 434.695 -61.0532 60.3328 -51.6083 -1243.33 GPRESSAVG: 955000 695.886 -16.5804 42.7699 -26.5373 432.476 -55.9209 53.1642 -39.2279 -1236.19 TIMING: 955000 CPU: 22190.6, 0.0233052/step Wall: 22190.6, 0.0233052/step, 32.6597 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 955000 6441.0401 12172.5358 5153.0018 238.1374 -113715.3652 1422.2259 2.2898 0.0000 35139.3846 -53146.7498 307.8694 -88286.1343 -52961.0964 307.9664 -12649.3404 -287.1066 457322.2453 -37.0575 -35.9425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 955000 WRITING COORDINATES TO DCD FILE AT STEP 955000 WRITING COORDINATES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART VELOCITIES SMD 955100 -11.3157 -10.4668 1.80506 0 0 -415.35 PRESSURE: 955100 -11965.5 337.347 -427.816 337.347 -11521.7 -110.454 -418.797 -102.63 -13454.8 GPRESSURE: 955100 648.403 249.698 -76.7191 261.715 642.676 -75.6757 -219.183 13.0699 -1075.88 PRESSAVG: 955100 595.589 55.7975 -36.0006 55.7975 576.842 -87.0467 -22.6436 -76.5342 -1145.48 GPRESSAVG: 955100 597.441 61.3395 -33.8424 64.7412 576.153 -79.0756 -12.3205 -74.2156 -1153.85 ENERGY: 955100 6348.1929 12222.8048 5108.2148 246.4008 -113793.3413 1451.3012 0.9872 0.0000 35146.9717 -53268.4679 307.9359 -88415.4396 -53076.9017 308.3451 -12314.0236 71.7335 456771.4852 8.9823 6.5816 SMD 955200 -11.2049 -10.6848 1.46186 0 0 -391.574 PRESSURE: 955200 -12304.9 338.244 -234.093 338.244 -11314.3 -38.7 -228.374 -28.5272 -13461.2 GPRESSURE: 955200 317.626 39.2055 -55.1914 113.312 711.707 193.272 -111.662 41.3114 -1128.97 PRESSAVG: 955200 575.733 31.2033 50.7027 31.2033 505.727 -122.77 58.7478 -114.043 -1164.11 GPRESSAVG: 955200 582.302 21.2934 47.2093 21.9387 499.594 -123.073 50.7897 -120.14 -1161.83 ENERGY: 955200 6337.3204 12179.2355 5096.4466 255.7362 -113654.3210 1460.9756 0.8000 0.0000 35061.0513 -53262.7552 307.1831 -88323.8066 -53077.5827 307.4768 -12360.1220 -33.2114 457221.0901 -27.5500 -26.6450 SMD 955300 -11.2373 -10.5067 1.68947 0 0 -407.458 PRESSURE: 955300 -11223.6 320.682 164.154 320.682 -11422.6 109.701 169.262 121.177 -13231.2 GPRESSURE: 955300 923.416 103.84 250.983 240.134 738.387 241.611 224.543 214.444 -999.375 PRESSAVG: 955300 538.402 141.536 39.3943 141.536 586.439 64.6668 39.6352 75.1587 -1118.19 GPRESSAVG: 955300 526.033 147.028 43.7017 142.041 593.711 59.3038 39.0845 76.6024 -1114.13 ENERGY: 955300 6339.8822 12176.2593 5083.2596 256.0296 -113734.2887 1424.9522 1.3441 0.0000 35161.3157 -53291.2459 308.0616 -88452.5617 -53105.0998 307.8329 -11959.1346 220.8093 455669.1080 2.2153 1.8706 SMD 955400 -11.3434 -10.8042 1.69292 0 0 -407.766 PRESSURE: 955400 -11683 206.202 -122.206 206.202 -11530.1 -28.4009 -114.974 -16.0353 -13166.3 GPRESSURE: 955400 574.723 10.0338 -255.049 -98.3714 658.435 -159.297 -50.6866 -77.2078 -1098.53 PRESSAVG: 955400 604.601 66.6743 42.3534 66.6743 643.398 46.46 47.7989 60.2465 -1195.59 GPRESSAVG: 955400 603.1 69.063 39.2169 63.8952 643.156 35.1035 47.3239 57.042 -1205.15 ENERGY: 955400 6437.7422 12159.3074 5076.9132 257.0259 -113721.9009 1336.4451 0.9741 0.0000 35203.2325 -53250.2604 308.4288 -88453.4930 -53062.4739 308.7607 -12126.4831 44.8750 455715.3931 17.4697 13.7016 SMD 955500 -11.0619 -10.7553 1.5761 0 0 -399.72 PRESSURE: 955500 -10931.4 -107.729 -439.411 -107.729 -11739 -15.9136 -441.279 -3.21232 -12890.4 GPRESSURE: 955500 1161.54 -108.602 -138.987 -45.3365 667.456 69.7779 -212.031 97.3562 -821.468 PRESSAVG: 955500 461.906 68.9556 51.6018 68.9556 537.418 97.5677 54.8076 110.846 -1160.03 GPRESSAVG: 955500 459.675 60.6566 62.9233 78.1696 535.696 110.739 65.0242 114.823 -1160.32 ENERGY: 955500 6446.6509 12158.9508 5117.5009 256.7171 -113922.4616 1608.8383 1.1899 0.0000 35138.4949 -53194.1189 307.8616 -88332.6138 -53012.1626 308.9333 -11853.6139 335.8434 454912.2000 -53.5686 -54.9847 SMD 955600 -10.9782 -11.0011 1.39253 0 0 -387.035 PRESSURE: 955600 -11383 167.267 -529.059 167.267 -11456.9 124.937 -526.648 122.844 -13353.6 GPRESSURE: 955600 558.139 30.112 -246.734 313.786 513.023 0.955701 -417.634 -108.279 -1436.74 PRESSAVG: 955600 685.407 147.19 -24.5801 147.19 618.251 59.784 -26.6336 65.7691 -1254.11 GPRESSAVG: 955600 684.862 154.352 -22.1837 146.61 628.055 56.8121 -30.0653 64.2705 -1255.14 ENERGY: 955600 6457.5266 12322.6224 5163.6927 247.8117 -113646.3231 1184.0911 0.7525 0.0000 35099.9504 -53169.8757 307.5239 -88269.8261 -52982.8963 309.0351 -12064.5015 -121.8584 456038.4076 16.5156 19.2593 SMD 955700 -11.0193 -10.5799 1.15501 0 0 -370.602 PRESSURE: 955700 -11919 15.905 -456.791 15.905 -11656 -184.219 -455.262 -175.072 -13164.5 GPRESSURE: 955700 389.096 33.4376 -271.972 -31.6295 285.725 -125.825 -177.954 -350.937 -1119.08 PRESSAVG: 955700 586.728 81.5452 12.1604 81.5452 617.313 20.446 13.3097 25.096 -1221.96 GPRESSAVG: 955700 602.765 80.9951 5.10075 72.8755 608.695 19.9976 20.2934 28.062 -1211.17 ENERGY: 955700 6307.0681 12218.8620 5109.1466 240.8775 -113464.6642 1127.1800 0.3359 0.0000 35316.5710 -53144.6231 309.4218 -88461.1941 -52951.7168 308.1681 -12246.5241 -148.0859 455903.4462 -5.9736 0.0972 SMD 955800 -11.3054 -10.4273 1.18041 0 0 -372.436 PRESSURE: 955800 -12289.7 172.165 246.99 172.165 -11469.1 -140.256 256.432 -137.203 -12800.9 GPRESSURE: 955800 514.045 80.711 136.717 293.058 909.108 -32.959 217.529 -94.1164 -534.203 PRESSAVG: 955800 479.154 74.7741 -91.7267 74.7741 514.935 -5.51 -87.4768 1.69945 -1094.7 GPRESSAVG: 955800 477.234 68.8392 -93.0617 86.7729 516.382 5.37381 -96.8394 -6.60769 -1093.68 ENERGY: 955800 6354.9403 12241.9253 5120.8742 250.2711 -113439.1965 1108.5621 0.8321 0.0000 35213.5154 -53148.2760 308.5189 -88361.7914 -52958.3903 308.1064 -12186.5567 296.3167 455971.7655 -33.5378 -33.3533 SMD 955900 -11.641 -10.4518 1.12468 0 0 -368.633 PRESSURE: 955900 -12312.4 226.58 -33.7607 226.58 -11793.6 416.723 -27.954 422.564 -12937.4 GPRESSURE: 955900 154.751 178.675 -142.26 10.6346 377.776 310.933 6.10101 229.723 -1033.75 PRESSAVG: 955900 495.405 145.903 87.6955 145.903 741.415 84.4489 97.9978 88.4546 -1258.34 GPRESSAVG: 955900 495.306 151.863 81.1324 143.212 741.727 76.0763 104.588 89.8123 -1261.82 ENERGY: 955900 6399.8206 12345.7225 5095.5711 254.2617 -113599.9909 1284.0839 0.2217 0.0000 35147.3131 -53072.9962 307.9389 -88220.3093 -52890.8472 309.0789 -12347.7814 -167.0743 455151.0103 -7.1739 -8.2614 SMD 956000 -11.2999 -10.8377 1.43039 0 0 -389.943 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 956000 -12311.8 78.4435 -73.4436 78.4435 -12017.5 -183.314 -79.971 -180.832 -12994.2 GPRESSURE: 956000 214.784 10.2599 -3.93042 -108.782 395.731 96.9302 48.9295 -133.393 -1095.14 PRESSAVG: 956000 500.909 39.8447 -56.273 39.8447 670.658 130.064 -58.716 135.035 -995.499 GPRESSAVG: 956000 503.454 41.8377 -47.1304 32.4654 665.995 125.69 -62.1941 138.781 -996.433 TIMING: 956000 CPU: 22213.8, 0.0232257/step Wall: 22213.8, 0.0232257/step, 32.5418 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 956000 6425.0679 12247.6985 5096.3973 270.0299 -113349.1356 1082.6621 0.6449 0.0000 35175.8441 -53050.7909 308.1889 -88226.6349 -52858.6755 309.0456 -12441.1602 -161.5405 455642.8496 58.6891 57.6720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 956000 WRITING COORDINATES TO DCD FILE AT STEP 956000 WRITING COORDINATES TO RESTART FILE AT STEP 956000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 956000 FINISHED WRITING RESTART VELOCITIES SMD 956100 -11.0379 -10.7741 1.66608 0 0 -406.388 PRESSURE: 956100 -11315.4 265.323 90.4656 265.323 -11589.5 378.6 83.9232 375.017 -12701.7 GPRESSURE: 956100 1355.4 16.844 97.278 92.8816 1229.83 150.149 144.132 193.818 -255.785 PRESSAVG: 956100 562.442 67.0056 -6.6356 67.0056 692.934 -16.4129 -10.9031 -16.2063 -1193.74 GPRESSAVG: 956100 561.794 63.3225 -4.34301 73.8917 700.77 -12.3528 -17.9412 -19.299 -1196.85 ENERGY: 956100 6466.8962 12409.1684 5102.6025 243.2753 -113995.3099 1691.2249 0.5258 0.0000 35091.3191 -52990.2977 307.4483 -88081.6168 -52812.1541 309.8615 -11868.8738 776.4822 454561.7720 20.5458 21.9059 SMD 956200 -11.3581 -10.5884 1.66997 0 0 -406.728 PRESSURE: 956200 -11792.8 602.745 9.45262 602.745 -11743.1 -73.8201 6.9395 -70.9947 -13739.3 GPRESSURE: 956200 495.694 135.654 159.728 333.643 759.616 -51.6952 150.392 -13.134 -1528.3 PRESSAVG: 956200 597.025 51.1562 -23.7643 51.1562 615.467 47.4692 -26.458 44.1735 -1313.95 GPRESSAVG: 956200 587.664 50.069 -33.6443 41.6596 604.923 49.6535 -26.8646 42.7878 -1317.63 ENERGY: 956200 6461.9139 12270.7522 5091.7667 237.8330 -113641.4826 1407.4238 0.5486 0.0000 35172.3234 -52998.9211 308.1580 -88171.2444 -52812.0734 308.6623 -12425.0396 -90.9965 456874.6281 -33.8192 -41.6803 LDB: ============= START OF LOAD BALANCING ============== 22262.8 LDB: ============== END OF LOAD BALANCING =============== 22262.8 SMD 956300 -11.2291 -10.3 1.8121 0 0 -416.673 PRESSURE: 956300 -11829.6 287.74 -81.6166 287.74 -11702.9 -160.434 -85.0702 -147.983 -13599 GPRESSURE: 956300 555.093 75.2516 45.2425 358.758 339.844 -109.31 23.0806 106.094 -1369.62 PRESSAVG: 956300 756.663 10.181 28.3407 10.181 599.244 2.01409 23.7724 11.4584 -1282.85 GPRESSAVG: 956300 761.857 16.122 34.8844 16.5106 606.515 -8.503 22.8753 19.3698 -1288.27 ENERGY: 956300 6361.2670 12414.2872 5113.2722 256.3721 -113516.7795 1238.4224 0.9104 0.0000 35216.7835 -52915.4647 308.5476 -88132.2482 -52727.8283 308.9416 -12377.1739 -158.2275 457202.7734 24.3540 26.7019 LDB: ============= START OF LOAD BALANCING ============== 22265.2 LDB: TIME 22265.2 LOAD: AVG 1.53354 MAX 1.57852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24975 LDB: TIME 22265.2 LOAD: AVG 1.53354 MAX 1.57852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24975 LDB: ============== END OF LOAD BALANCING =============== 22265.2 SMD 956400 -10.999 -10.3538 1.45847 0 0 -392.172 PRESSURE: 956400 -11834.9 105.118 -421.618 105.118 -11470.7 -162.784 -410.943 -152.092 -13127.1 GPRESSURE: 956400 471.894 269.014 -146.977 18.0546 330.948 144.264 -247.993 111.277 -1140.03 PRESSAVG: 956400 569.324 22.6242 -25.922 22.6242 638.632 -13.1114 -22.372 -5.96319 -1259.88 GPRESSAVG: 956400 562.292 33.8044 -20.532 25.2708 635.228 -4.05979 -24.052 -10.9477 -1257.05 ENERGY: 956400 6402.7992 12278.6975 5183.9571 247.6596 -113269.9137 1027.9016 1.1421 0.0000 35275.1016 -52852.6549 309.0585 -88127.7565 -52661.8484 309.1435 -12144.2172 -112.3943 458093.1404 -17.3096 -19.8424 SMD 956500 -10.9909 -10.5149 1.55655 0 0 -399.056 PRESSURE: 956500 -10982.7 350.197 37.1929 350.197 -10895.8 242.233 42.7255 242.479 -12919.2 GPRESSURE: 956500 959.379 170.565 -6.1538 45.5948 853.01 107.217 91.1987 323.215 -854.307 PRESSAVG: 956500 559.407 123.938 63.2344 123.938 589.75 -10.9443 72.5059 -5.71921 -1257.78 GPRESSAVG: 956500 566.53 105.843 52.7726 123.028 591.947 -10.0983 76.7756 -5.78164 -1259.5 ENERGY: 956500 6412.2208 12352.7406 5106.9874 228.4608 -113877.0645 1659.4341 0.7597 0.0000 35276.8020 -52839.6592 309.0734 -88116.4611 -52655.2083 309.3384 -11599.2290 319.3605 456123.2018 -36.2093 -33.6735 SMD 956600 -11.0767 -10.6355 1.6542 0 0 -405.91 PRESSURE: 956600 -11593.5 149.872 -105.134 149.872 -11584.7 -97.932 -90.0634 -81.9875 -13492.6 GPRESSURE: 956600 218.16 229.836 -168.649 -52.5341 400.872 44.7818 -152.421 141.821 -1770.68 PRESSAVG: 956600 625.039 118.249 97.5364 118.249 504.592 85.3097 109.341 93.6817 -1087.02 GPRESSAVG: 956600 623.575 120.679 99.3515 121.276 508.399 79.8706 104.957 94.6431 -1080.05 ENERGY: 956600 6432.7322 12226.9116 5065.9898 247.0659 -113353.3636 1137.9527 0.8779 0.0000 35433.8919 -52807.9417 310.4497 -88241.8336 -52614.8191 309.8898 -12223.5820 -383.8816 457759.0786 14.2038 17.3071 SMD 956700 -11.2526 -10.2726 1.87467 0 0 -421.298 PRESSURE: 956700 -11454.5 146.744 188.655 146.744 -11122.3 -110.082 188.951 -101.152 -12930.6 GPRESSURE: 956700 707.596 205.618 -2.45974 206.289 767.934 -21.8675 -126.252 181.282 -1200.71 PRESSAVG: 956700 612.734 92.3923 62.0725 92.3923 541.259 58.5811 69.1283 69.0813 -1173.42 GPRESSAVG: 956700 623.411 102.166 63.4114 87.5377 545.537 60.8318 72.6151 70.605 -1178.04 ENERGY: 956700 6449.0767 12428.8733 5070.7558 260.2447 -113400.9949 1243.8151 0.5034 0.0000 35066.9007 -52880.8253 307.2344 -87947.7260 -52687.0352 308.9689 -11835.8364 91.6056 456866.0324 -6.4768 -3.0308 SMD 956800 -11.8648 -10.3441 1.85119 0 0 -419.736 PRESSURE: 956800 -11505.9 67.8413 40.3607 67.8413 -11629.2 -198.447 46.1557 -193.72 -13304 GPRESSURE: 956800 831.488 74.0567 -28.3785 87.6114 553.303 132.053 -74.6816 6.82678 -1336.75 PRESSAVG: 956800 621.358 106.254 13.7199 106.254 562.774 17.0752 13.8664 25.7309 -1184.93 GPRESSAVG: 956800 612.585 111.216 7.68294 103.904 560.016 10.2795 22.4322 24.8011 -1173.64 ENERGY: 956800 6522.3922 12313.5524 5091.8890 259.5090 -113651.2600 1274.1239 0.4697 0.0000 35219.4516 -52969.8722 308.5709 -88189.3237 -52784.5983 309.3888 -12146.3737 16.0143 456450.1816 -0.2670 -0.3457 SMD 956900 -11.0438 -10.7073 1.87482 0 0 -421.447 PRESSURE: 956900 -11809.4 20.3062 87.9025 20.3062 -11956.7 185.89 107.191 181.991 -13328.2 GPRESSURE: 956900 894.868 31.3589 310.997 20.931 586.475 186.72 335.14 162.365 -949.179 PRESSAVG: 956900 713.372 107.338 86.9705 107.338 619.236 64.649 99.9638 61.7682 -1260.87 GPRESSAVG: 956900 714.891 88.9224 94.9442 111.418 624.456 69.8633 93.1631 66.4597 -1262.19 ENERGY: 956900 6448.6571 12254.7241 5077.9119 245.3338 -113536.5962 1385.9239 1.0981 0.0000 35183.4057 -52939.5417 308.2551 -88122.9474 -52750.6190 310.4548 -12364.7722 177.3877 456284.6847 23.9114 25.7202 SMD 957000 -11.2239 -10.7651 1.89358 0 0 -422.82 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 957000 -11379.8 -16.9551 -287.428 -16.9551 -11878.9 60.8354 -282.339 51.7384 -13456.8 GPRESSURE: 957000 797.803 143.247 -118.93 205.929 595.051 82.0358 -144.385 65.8568 -1177.47 PRESSAVG: 957000 603.021 -33.978 17.3788 -33.978 500.602 68.211 34.4394 54.1345 -1077.8 GPRESSAVG: 957000 597.908 -14.3399 8.31286 -40.2248 497.586 67.3252 33.8531 56.8728 -1080.18 TIMING: 957000 CPU: 22236.9, 0.0231171/step Wall: 22236.9, 0.0231171/step, 32.3832 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 957000 6329.1523 12338.7495 5043.8798 243.6166 -113572.4925 1333.8948 1.0187 0.0000 35368.6900 -52913.4908 309.8785 -88282.1808 -52723.6048 309.3132 -12238.5137 71.7946 456638.5882 8.6091 5.1051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 957000 WRITING COORDINATES TO DCD FILE AT STEP 957000 WRITING COORDINATES TO RESTART FILE AT STEP 957000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 957000 FINISHED WRITING RESTART VELOCITIES SMD 957100 -11.5983 -10.4543 1.49905 0 0 -395.478 PRESSURE: 957100 -12125.2 89.2654 84.1393 89.2654 -11550.1 330.192 82.0085 326.193 -13911.9 GPRESSURE: 957100 63.6894 136.247 -97.5402 126.048 496.838 204.08 3.38774 401.83 -1602.89 PRESSAVG: 957100 708.387 71.0497 8.23871 71.0497 595.816 26.6215 8.29916 20.2785 -1310.84 GPRESSAVG: 957100 709.317 67.3389 16.5205 77.4336 587.915 27.7608 8.56738 19.1766 -1310.43 ENERGY: 957100 6407.9890 12444.9809 5074.8878 248.8469 -113556.2026 1125.1254 0.8139 0.0000 35352.1171 -52901.4416 309.7333 -88253.5587 -52714.2021 310.0219 -12529.0765 -347.4551 456047.1981 -2.2134 -4.3980 SMD 957200 -11.246 -10.5896 1.67665 0 0 -407.887 PRESSURE: 957200 -11340.4 29.1506 -59.3477 29.1506 -11787.9 -109.484 -58.0824 -115.171 -13443 GPRESSURE: 957200 712.272 -22.5902 -51.4646 -42.8822 645.939 -35.3815 -181.318 -79.6057 -1279.1 PRESSAVG: 957200 665.243 12.1506 -26.6681 12.1506 529.01 71.5655 -28.8812 69.7003 -1207.11 GPRESSAVG: 957200 668.329 -1.65498 -33.5736 13.7431 534.007 69.1066 -19.2705 65.4006 -1214.99 ENERGY: 957200 6425.8066 12450.8479 5084.6360 253.5043 -113830.5517 1313.0333 1.2314 0.0000 35424.7161 -52876.7759 310.3693 -88301.4921 -52694.5680 310.2091 -12190.4174 26.3697 454961.1736 -4.2847 -4.2173 SMD 957300 -11.1325 -10.3797 1.60787 0 0 -403.177 PRESSURE: 957300 -11184.1 225.956 -207.077 225.956 -11615.5 114.721 -203.116 103.374 -13658.2 GPRESSURE: 957300 773.504 171.804 -115.612 169.418 403.13 40.5662 -271.34 74.8522 -1393.12 PRESSAVG: 957300 782.532 22.9191 6.92685 22.9191 515.727 155.725 8.92449 146.808 -1298.2 GPRESSAVG: 957300 780.99 38.0432 20.0563 16.9558 512.001 156.249 -4.87471 142.775 -1293.15 ENERGY: 957300 6408.3730 12380.0364 5094.0236 238.9940 -113327.3408 1113.8115 1.9390 0.0000 35190.1183 -52900.0450 308.3139 -88090.1633 -52718.2028 309.9141 -12152.6139 -72.1630 455449.3750 0.0192 -0.0529 SMD 957400 -11.2696 -10.4521 1.63628 0 0 -405.221 PRESSURE: 957400 -11250.3 -112.265 -34.952 -112.265 -11570.2 137.996 -31.6865 115.954 -13394.8 GPRESSURE: 957400 1087.45 -44.2444 41.0004 7.46651 836.706 100.334 43.1868 343.297 -970.755 PRESSAVG: 957400 627.523 124.173 20.0656 124.173 562.779 139.178 25.1741 123.134 -1349.75 GPRESSAVG: 957400 630.465 107.259 10.342 138.433 563.447 139.403 30.2604 117.208 -1347.51 ENERGY: 957400 6441.9505 12343.5923 5032.9080 268.8186 -113769.1736 1517.5339 1.6911 0.0000 35282.7129 -52879.9663 309.1252 -88162.6792 -52696.5866 309.1576 -12071.7938 317.7994 454644.9691 -53.1505 -51.2011 SMD 957500 -10.9478 -10.7718 1.83914 0 0 -419.385 PRESSURE: 957500 -11646.9 -148.586 -46.8245 -148.586 -11605.4 -110.46 -34.3877 -123.22 -13705.1 GPRESSURE: 957500 797.494 -58.864 74.7484 38.4133 902.197 61.1072 130.423 14.695 -1032.51 PRESSAVG: 957500 658.376 80.178 -54.1058 80.178 661.402 26.2975 -46.2415 9.007 -1323.69 GPRESSAVG: 957500 654.166 82.9336 -53.2862 71.9874 662.075 36.6323 -46.9459 14.655 -1323.75 ENERGY: 957500 6512.3387 12317.2143 5030.7458 225.8366 -113280.2617 1137.1607 1.7561 0.0000 35259.0464 -52796.1631 308.9178 -88055.2095 -52612.7486 309.3708 -12319.1625 222.3928 454699.8001 -1.3046 -2.5038 SMD 957600 -11.3711 -10.8947 1.5258 0 0 -397.684 PRESSURE: 957600 -12528.7 -228.97 -423.146 -228.97 -11648 -80.893 -409.085 -90.6399 -13900.3 GPRESSURE: 957600 -81.2876 23.5646 -324.707 -239.621 268.417 0.905749 -373.228 -125.277 -1610.8 PRESSAVG: 957600 562.906 14.1083 10.1586 14.1083 659.802 -16.645 22.8122 -29.4967 -1318.8 GPRESSAVG: 957600 567.904 33.7429 6.42738 -1.49415 649.897 -30.3835 31.5005 -27.766 -1330.28 ENERGY: 957600 6434.6168 12410.6948 5115.2270 227.0559 -113264.6390 1013.3373 1.5043 0.0000 35226.0974 -52836.1055 308.6292 -88062.2029 -52648.8808 309.8641 -12692.3263 -474.5572 455357.5082 -32.0312 -37.4944 SMD 957700 -11.2237 -10.702 1.46806 0 0 -393.742 PRESSURE: 957700 -11620.4 -104.794 146.756 -104.794 -11463.3 30.8427 160.429 28.7076 -13482.2 GPRESSURE: 957700 838.827 5.92128 2.13803 -46.7679 537.826 4.05106 -148.985 128.7 -1110.27 PRESSAVG: 957700 542.945 56.4761 -19.2371 56.4761 635.298 -6.50617 -5.68439 -9.95914 -1171.52 GPRESSAVG: 957700 543.583 42.9567 -12.746 61.0314 638.724 -3.25016 -17.162 -1.2622 -1159.26 ENERGY: 957700 6461.8564 12368.9472 5079.7216 253.9410 -113414.6459 1049.0178 1.7407 0.0000 35337.2122 -52862.2091 309.6027 -88199.4213 -52680.0702 309.9666 -12188.6401 88.7955 455015.5367 2.2405 7.6816 SMD 957800 -11.1546 -10.9086 1.59091 0 0 -402.347 PRESSURE: 957800 -12140.5 -60.993 63.5279 -60.993 -11292.4 -257.504 72.8085 -272.449 -13181.6 GPRESSURE: 957800 764.674 -47.7094 139.414 -137.908 842.904 -309.061 -59.1462 -271.191 -1130.54 PRESSAVG: 957800 561.511 -42.5793 -13.6644 -42.5793 650.449 -75.3686 -2.82311 -84.3499 -1293.47 GPRESSAVG: 957800 564.078 -44.5851 -9.16205 -36.4976 654.007 -72.3252 0.883069 -93.7424 -1291.54 ENERGY: 957800 6442.4642 12231.7759 5118.8578 262.6470 -113458.1815 1214.3242 2.4123 0.0000 35136.0571 -53049.6430 307.8403 -88185.7001 -52864.9116 309.0400 -12204.8399 159.0116 455658.5905 -27.1698 -24.4851 SMD 957900 -11.1191 -10.5884 1.30003 0 0 -382.206 PRESSURE: 957900 -12609.6 195.082 -72.7846 195.082 -11597.5 -42.753 -62.0687 -56.9471 -13530.4 GPRESSURE: 957900 -127.466 74.516 -68.1699 -96.7703 266.325 23.2741 16.9075 -14.4746 -1481 PRESSAVG: 957900 566.88 0.185776 48.7987 0.185776 700.662 -169.411 61.0183 -186.973 -1230.86 GPRESSAVG: 957900 558.774 2.9585 43.5806 -2.77622 700.171 -164.743 66.6188 -186.599 -1236.36 ENERGY: 957900 6483.2024 12293.2225 5083.6342 265.5088 -113142.7777 952.4045 1.9100 0.0000 35072.3043 -52990.5910 307.2817 -88062.8953 -52802.0372 308.5105 -12579.1376 -447.3822 456762.1227 12.2286 7.5285 SMD 958000 -11.6204 -10.2496 1.74387 0 0 -413.113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 958000 -11441.8 139.309 -6.81387 139.309 -11234.9 354.542 0.507878 340.655 -13404.1 GPRESSURE: 958000 933.747 108.819 -121.701 70.3892 592.548 123.19 -26.0788 271.64 -1254.75 PRESSAVG: 958000 533.787 -25.0539 34.3805 -25.0539 699.805 -51.3015 40.4061 -62.7898 -1163.19 GPRESSAVG: 958000 534.482 -29.289 32.6734 -26.7446 701.344 -64.2779 46.8897 -53.5066 -1163.16 TIMING: 958000 CPU: 22260.1, 0.0231319/step Wall: 22260.1, 0.0231319/step, 32.3976 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 958000 6489.9235 12260.5661 5059.8460 242.5401 -113279.1766 1053.3779 1.9818 0.0000 35154.7184 -53016.2228 308.0038 -88170.9412 -52835.1938 309.4583 -12026.9481 90.5148 455274.9825 23.4668 24.2204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 958000 WRITING COORDINATES TO DCD FILE AT STEP 958000 WRITING COORDINATES TO RESTART FILE AT STEP 958000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 958000 FINISHED WRITING RESTART VELOCITIES SMD 958100 -11.8297 -10.3708 1.39256 0 0 -388.774 PRESSURE: 958100 -11277.4 538.666 23.8428 538.666 -11134.5 -66.1152 25.6318 -78.0722 -12649.7 GPRESSURE: 958100 960 429.298 143.929 355.957 956.529 198.522 230.814 130.154 -601.464 PRESSAVG: 958100 553.351 134.591 96.3942 134.591 634.46 16.0639 99.9399 2.05312 -1233.2 GPRESSAVG: 958100 553.332 136.607 97.0132 132.544 634.012 19.8642 93.3247 -1.59497 -1241.56 ENERGY: 958100 6381.5422 12228.8991 5074.5035 270.0243 -113819.4203 1484.0248 1.7054 0.0000 35392.2544 -52986.4666 310.0849 -88378.7210 -52801.0433 309.4965 -11687.2252 438.3548 454077.9375 -15.1287 -18.0719 SMD 958200 -11.0984 -11.0936 1.57906 0 0 -401.801 PRESSURE: 958200 -11576 242.493 45.6978 242.493 -11818 10.8494 58.3527 -3.18214 -13422.7 GPRESSURE: 958200 603.066 66.8807 64.2536 -42.8145 407.371 70.0396 173.477 -46.6293 -1179.54 PRESSAVG: 958200 608.102 146.551 144.009 146.551 558.821 -33.4936 143.74 -39.2629 -1151.36 GPRESSAVG: 958200 606.541 141.229 136.33 160.498 551.626 -26.5686 140.715 -52.576 -1141.05 ENERGY: 958200 6409.1504 12298.3573 5136.0617 253.3086 -113420.0574 1094.5849 1.6099 0.0000 35257.5389 -52969.4458 308.9046 -88226.9847 -52782.3999 309.4024 -12272.2213 -56.3659 455794.9604 5.1886 5.7052 SMD 958300 -11.6354 -10.5383 1.68766 0 0 -409.416 PRESSURE: 958300 -11562 225.42 -80.9971 225.42 -11765.9 -224.97 -68.4467 -229.71 -14242.1 GPRESSURE: 958300 492.575 135.551 -52.7907 222.631 251.865 -30.1235 -12.4646 -177.32 -1892.66 PRESSAVG: 958300 637.338 89.3935 89.6359 89.3935 626.794 84.7447 101.786 79.3717 -1203.46 GPRESSAVG: 958300 634.616 101.992 93.4013 78.5088 635.624 78.2617 99.0948 78.4524 -1204.21 ENERGY: 958300 6471.1934 12297.0415 5101.3303 249.0297 -113432.8158 1224.3696 1.8816 0.0000 35178.3189 -52909.6506 308.2106 -88087.9695 -52723.3869 309.6257 -12523.3235 -382.7402 456245.8204 20.2254 22.0093 SMD 958400 -11.3 -10.9498 1.19011 0 0 -374.916 PRESSURE: 958400 -11597.8 240.159 -286.707 240.159 -11409.2 -45.854 -284.09 -49.3552 -13244.3 GPRESSURE: 958400 777.468 332.985 -102.96 259.384 638.918 124.831 -233.27 183.38 -793.537 PRESSAVG: 958400 656.425 82.9504 109.2 82.9504 681.16 -26.3252 116.912 -30.3364 -1269.14 GPRESSAVG: 958400 659.373 77.5748 121.282 83.3737 678.171 -19.8346 113.115 -27.5908 -1269.69 ENERGY: 958400 6413.3625 12257.6794 5084.7439 264.0080 -113189.5663 1134.5361 0.6724 0.0000 35198.4958 -52836.0681 308.3873 -88034.5639 -52649.5232 309.6920 -12083.7876 207.6165 455190.5004 22.8159 22.6187 SMD 958500 -10.938 -10.3281 1.90864 0 0 -424.909 PRESSURE: 958500 -12065.5 -130.431 97.1346 -130.431 -11271.6 82.7315 94.9142 83.0415 -13591.2 GPRESSURE: 958500 500.024 120.268 79.8766 68.1778 822.914 4.30871 221.687 -203.134 -1286.15 PRESSAVG: 958500 577.674 150.406 64.4064 150.406 689.292 -30.6676 65.9147 -33.047 -1318.56 GPRESSAVG: 958500 583.438 147.482 56.121 149.129 686.053 -26.0142 64.5687 -37.9563 -1310.08 ENERGY: 958500 6476.6296 12268.0594 5029.0580 240.1765 -113515.1546 1197.7719 0.5855 0.0000 35423.9306 -52878.9429 310.3624 -88302.8735 -52695.0242 309.0297 -12309.4309 12.2632 453787.3801 -17.1984 -13.5297 SMD 958600 -11.0448 -10.7969 1.36124 0 0 -386.945 PRESSURE: 958600 -11541.4 331.885 159.426 331.885 -11345.4 5.57252 164.393 -6.84342 -12849.2 GPRESSURE: 958600 828.735 429.908 207.912 627.353 1030.11 121.396 61.833 -149.354 -866.431 PRESSAVG: 958600 545.724 122.324 100.488 122.324 679.672 48.6465 99.9141 43.9215 -1216.93 GPRESSAVG: 958600 540.493 114.944 107.805 133.822 683.282 38.1399 94.3653 49.2993 -1223.98 ENERGY: 958600 6367.3498 12310.1123 5096.9792 258.8560 -113457.3190 1247.9507 2.6708 0.0000 35329.8275 -52843.5727 309.5380 -88173.4002 -52653.5679 310.4404 -11911.9659 330.8052 454735.5620 2.8226 -0.0690 SMD 958700 -11.3819 -10.7766 1.47721 0 0 -395.072 PRESSURE: 958700 -12114.1 126.723 -57.2953 126.723 -11536 91.8575 -52.3913 80.2952 -13612.7 GPRESSURE: 958700 446.467 136.571 -10.0157 167.596 605.845 -172.34 -143.748 96.9291 -1433.72 PRESSAVG: 958700 585.781 156.929 33.6818 156.929 716.764 45.0356 38.1651 34.1069 -1289.7 GPRESSAVG: 958700 583.019 166.772 27.0447 142.169 712.575 50.0793 38.5492 32.0353 -1290.56 ENERGY: 958700 6421.5806 12432.3462 5161.0956 246.6197 -113438.1464 1204.8597 1.6523 0.0000 35148.0353 -52821.9569 307.9452 -87969.9922 -52636.9579 310.7322 -12420.9177 -127.1349 454214.3042 4.2831 1.6767 SMD 958800 -11.5009 -10.4501 2.02278 0 0 -433.048 PRESSURE: 958800 -11680.2 -147.204 242.95 -147.204 -11910.3 -244.318 250.735 -256.073 -13417.6 GPRESSURE: 958800 598.075 -149.711 23.0047 -59.4112 263.221 -90.5952 27.0256 -225.947 -1290.1 PRESSAVG: 958800 595.005 164.32 90.8996 164.32 647.214 -84.6972 98.0594 -98.9735 -1229.29 GPRESSAVG: 958800 594.504 161.189 87.5278 160.02 646.503 -83.1596 103.097 -93.9106 -1227.37 ENERGY: 958800 6431.9551 12325.6018 5143.1482 255.9369 -113195.0186 987.7125 2.8772 0.0000 35238.0572 -52809.7298 308.7339 -88047.7869 -52621.0533 310.0330 -12336.0561 -142.9362 455033.8187 4.3101 4.5447 SMD 958900 -11.8279 -9.99805 1.61474 0 0 -404.766 PRESSURE: 958900 -10933.1 267.398 472.528 267.398 -11389.7 -170.192 486.347 -181.385 -13235.3 GPRESSURE: 958900 1028.94 134.829 238.71 226.756 1002.28 -230.473 225.262 -285.021 -1097.77 PRESSAVG: 958900 580.351 167.365 81.7069 167.365 558.485 -68.9665 91.5833 -82.1787 -1150.99 GPRESSAVG: 958900 583.28 161.246 81.0945 176.93 556.027 -68.177 97.2389 -74.6775 -1150.2 ENERGY: 958900 6464.1824 12174.9530 5044.7688 250.1111 -113298.3142 1223.8401 1.7534 0.0000 35335.3057 -52803.3997 309.5860 -88138.7054 -52622.2817 309.6362 -11852.6981 311.1482 455149.9599 -4.0525 -3.6320 SMD 959000 -11.8298 -10.1008 1.47729 0 0 -395.286 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 959000 -11645.5 219.779 63.8222 219.779 -12002.2 15.9212 72.9361 5.95931 -13861.7 GPRESSURE: 959000 280.639 107.829 32.0009 308.567 439.083 -79.7483 76.7795 -127.965 -1651.39 PRESSAVG: 959000 583.76 116.468 129.03 116.468 550.29 -59.9368 137.301 -72.5553 -1123.45 GPRESSAVG: 959000 584.866 115.266 140.25 117.274 554.656 -67.6889 139.904 -94.6796 -1124.7 TIMING: 959000 CPU: 22283.3, 0.0232157/step Wall: 22283.3, 0.0232157/step, 32.5084 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 959000 6424.8562 12259.5681 5035.5864 240.9114 -113324.3454 1099.7686 1.3036 0.0000 35451.7153 -52810.6358 310.6059 -88262.3511 -52622.6995 310.4590 -12503.1277 -310.5574 455700.9478 3.5320 4.9401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 959000 WRITING COORDINATES TO DCD FILE AT STEP 959000 WRITING COORDINATES TO RESTART FILE AT STEP 959000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 959000 FINISHED WRITING RESTART VELOCITIES SMD 959100 -11.4067 -10.1855 1.6732 0 0 -408.967 PRESSURE: 959100 -11493.1 129.508 363.828 129.508 -10811.6 -247.624 360.646 -255.777 -12914 GPRESSURE: 959100 754.456 96.7965 350.699 138.06 1487.42 -197.98 -48.3576 -198.767 -876.011 PRESSAVG: 959100 486.557 101.613 165.161 101.613 781.5 -110.995 169.435 -119.256 -1349.13 GPRESSAVG: 959100 478.831 104.518 165.435 101.338 784.803 -111.15 170.689 -112.564 -1345.97 ENERGY: 959100 6398.9032 12232.6782 5116.7654 239.0588 -113652.6279 1517.2620 1.7317 0.0000 35256.0249 -52890.2038 308.8914 -88146.2287 -52708.8354 309.7344 -11739.5970 455.2900 454461.3252 -27.0236 -27.4459 SMD 959200 -11.3343 -10.0326 1.18258 0 0 -374.949 PRESSURE: 959200 -11765.7 224.923 -42.5788 224.923 -11647.3 2.67606 -41.2455 -10.3845 -13845.2 GPRESSURE: 959200 591.003 178.188 -72.7669 328.078 225.862 6.22094 -21.8917 26.0795 -1792.04 PRESSAVG: 959200 594.998 109.241 136.719 109.241 631.165 -80.2362 135.998 -88.8522 -1263.96 GPRESSAVG: 959200 593.716 123.84 122.743 107.032 632.442 -71.5197 136.292 -88.3054 -1260.27 ENERGY: 959200 6468.0877 12382.0995 5009.2848 251.3491 -113194.5977 1000.3054 0.7772 0.0000 35173.6793 -52909.0148 308.1699 -88082.6941 -52730.6096 309.7026 -12419.4050 -325.0578 456282.0635 -12.5975 -11.3698 SMD 959300 -11.313 -10.3338 1.51134 0 0 -397.86 PRESSURE: 959300 -12542.5 266.738 207.509 266.738 -11473.3 -119.383 207.253 -123.717 -13390.1 GPRESSURE: 959300 271.3 229.164 133.366 244.451 919.454 29.7244 31.7239 -63.373 -1191.14 PRESSAVG: 959300 575.698 51.2058 128.835 51.2058 712.819 -128.917 128.644 -138.587 -1324 GPRESSAVG: 959300 593.617 31.1652 138.299 53.2407 710.054 -132.882 123.482 -135.181 -1328.44 ENERGY: 959300 6458.7656 12193.9987 5079.2578 237.1210 -113438.7373 1283.8614 2.0163 0.0000 35251.8237 -52931.8928 308.8546 -88183.7166 -52746.9598 309.3130 -12468.6419 -0.1288 455372.6601 -11.8284 -8.2555 SMD 959400 -10.7411 -10.4318 1.54436 0 0 -400.224 PRESSURE: 959400 -12142.6 210.439 17.6932 210.439 -11477.5 -75.0777 22.5992 -92.6371 -14330.2 GPRESSURE: 959400 275.615 82.1653 244.59 31.4905 888.87 -73.4373 -15.3153 86.1011 -1647.1 PRESSAVG: 959400 614.621 81.0626 146.579 81.0626 750.175 -113.089 143.462 -122.838 -1413.78 GPRESSAVG: 959400 602.001 90.6162 140.793 81.6091 747.156 -113.319 143.248 -123.223 -1408.31 ENERGY: 959400 6451.9988 12291.9164 5024.5326 236.0086 -113392.0080 1248.3068 2.5843 0.0000 35210.9623 -52925.6984 308.4966 -88136.6606 -52748.4144 309.1873 -12650.1092 -160.8723 455151.0638 -16.3272 -19.7171 SMD 959500 -11.3447 -10.3904 1.84586 0 0 -421.241 PRESSURE: 959500 -11810.4 335.767 -22.8024 335.767 -11929.7 -209.5 -32.3373 -225.034 -13491.6 GPRESSURE: 959500 856.274 272.727 2.50844 123.984 810.472 -70.2847 -14.18 81.6397 -967.642 PRESSAVG: 959500 690.609 73.3927 80.698 73.3927 786.277 -3.08686 77.4365 -19.1158 -1397.76 GPRESSAVG: 959500 680.294 74.8888 90.6243 71.6219 782.016 -6.7055 72.3152 -13.1734 -1400.97 ENERGY: 959500 6384.4001 12226.0313 5079.5747 260.1241 -113493.4351 1408.3697 2.1705 0.0000 35238.2229 -52894.5420 308.7354 -88132.7649 -52715.4967 309.2784 -12410.5789 233.0346 454610.6082 26.3755 20.4480 SMD 959600 -11.2273 -10.6243 1.39028 0 0 -389.658 PRESSURE: 959600 -11857.5 -86.9666 -59.3142 -86.9666 -11468.1 53.4494 -71.0194 47.6005 -13574.1 GPRESSURE: 959600 531.678 -109.711 7.03341 81.5344 829.424 159.481 62.273 138.742 -997.059 PRESSAVG: 959600 625.952 95.5918 108.29 95.5918 682.005 43.0794 98.3934 29.1537 -1352.1 GPRESSAVG: 959600 622.515 95.2837 102.8 101.281 686.127 45.0394 103.464 23.6946 -1355.72 ENERGY: 959600 6427.1450 12266.0133 5010.3257 237.3400 -113168.0581 1147.1534 1.4101 0.0000 35312.7832 -52765.8873 309.3886 -88078.6705 -52581.7478 310.4165 -12299.8836 121.3474 454923.6285 -14.7140 -15.6927 SMD 959700 -11.3132 -10.4761 1.37927 0 0 -388.962 PRESSURE: 959700 -11600.3 21.8047 -26.5098 21.8047 -11225 427.633 -28.1597 429.898 -13415.9 GPRESSURE: 959700 658.522 208.884 100.012 16.8275 680.868 109.312 108.215 168.807 -1009.41 PRESSAVG: 959700 709.511 119.669 42.1934 119.669 669.276 66.9454 39.2225 64.9202 -1337.11 GPRESSAVG: 959700 706.914 118.852 42.1596 118.815 668.335 52.5869 39.597 63.9461 -1338.94 ENERGY: 959700 6455.6364 12128.1093 5050.4755 246.2653 -113292.2829 1207.1178 0.8673 0.0000 35442.6301 -52761.1811 310.5263 -88203.8113 -52570.5314 310.0586 -12080.3747 109.9925 455633.3558 13.8912 12.1023 SMD 959800 -11.1204 -10.4112 1.46345 0 0 -394.881 PRESSURE: 959800 -11507.7 163.11 -211.095 163.11 -11681.7 232.88 -215.483 234.627 -13701.1 GPRESSURE: 959800 734.488 286.259 -72.2696 198.929 329.443 -54.0017 -17.2972 90.7311 -1497.21 PRESSAVG: 959800 615.484 136.942 -27.5111 136.942 619.11 93.1446 -29.7347 93.8782 -1246.38 GPRESSAVG: 959800 630.025 132.652 -30.5898 126.543 623.758 106.853 -19.1516 94.23 -1252.6 ENERGY: 959800 6502.6727 12191.3704 5065.6898 257.9305 -113860.8619 1602.0880 1.4080 0.0000 35450.5427 -52789.1597 310.5956 -88239.7025 -52597.8544 309.7777 -12296.8598 -144.4261 454780.0297 -3.9296 0.3945 SMD 959900 -11.238 -10.5301 1.31343 0 0 -384.527 PRESSURE: 959900 -11510.8 -158.554 -108.659 -158.554 -11185.1 238.608 -105.693 232.488 -13046.9 GPRESSURE: 959900 584.229 214.47 30.6691 21.7091 543.922 14.6786 85.4864 152.728 -1147.76 PRESSAVG: 959900 672.701 22.0765 -44.5868 22.0765 643.33 38.8235 -42.4823 37.82 -1258.87 GPRESSAVG: 959900 670.708 26.7845 -32.6538 23.6688 645.402 44.3658 -44.2427 39.4567 -1256.87 ENERGY: 959900 6407.3959 12316.3932 5080.9400 260.7460 -113430.9855 1288.4299 1.1982 0.0000 35395.4452 -52680.4371 310.1129 -88075.8823 -52487.6050 311.3168 -11914.2621 -6.5372 456225.6438 19.0548 19.7449 SMDTITLE: TS CURRENT_POSITION FORCE SMD 960000 -11.2505 -10.1978 1.27165 0 0 -381.693 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 960000 -11571.6 210.855 -126.359 210.855 -10832.1 619.566 -124.741 608.154 -13965.7 GPRESSURE: 960000 414.746 311.798 161.362 172.959 789.24 115.925 -137.21 234.592 -1654.9 PRESSAVG: 960000 617.7 78.9014 130.73 78.9014 707.316 140.867 134.025 131.108 -1316.67 GPRESSAVG: 960000 616.877 68.9959 119.604 92.3696 706.965 135.643 122.384 130.181 -1314.15 TIMING: 960000 CPU: 22306.5, 0.0232639/step Wall: 22306.5, 0.0232639/step, 32.5694 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960000 6352.0595 12324.4393 5062.7071 235.1914 -113255.8480 1246.0102 1.0511 0.0000 35412.3801 -52622.0093 310.2612 -88034.3894 -52427.5378 310.1053 -12123.1387 -150.3050 456135.0362 2.7810 3.2312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 960000 WRITING COORDINATES TO DCD FILE AT STEP 960000 WRITING COORDINATES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART VELOCITIES SMD 960100 -10.9275 -10.76 1.47163 0 0 -395.658 PRESSURE: 960100 -11999.8 201.675 -95.9846 201.675 -11347.5 447.483 -91.5424 423.205 -13373.3 GPRESSURE: 960100 391.377 206.493 -34.0553 78.2043 704.671 172.088 -6.42192 -1.19252 -969.638 PRESSAVG: 960100 525.12 85.2514 -43.8169 85.2514 700.472 114.763 -44.8789 98.3331 -1278.23 GPRESSAVG: 960100 533.725 90.2215 -45.8822 66.7917 695.392 125.72 -44.9957 101.294 -1276 ENERGY: 960100 6489.0888 12272.7266 5030.7950 248.4645 -113383.2835 1424.3111 1.0612 0.0000 35284.4459 -52632.3904 309.1404 -87916.8362 -52446.3206 310.3116 -12240.2123 42.1363 455584.6190 -17.5468 -15.6287 SMD 960200 -11.6328 -10.3306 1.79454 0 0 -418.162 PRESSURE: 960200 -11731.4 499.982 -220.472 499.982 -11514.4 130.6 -227.463 115.992 -13516.2 GPRESSURE: 960200 332.329 271.33 13.7961 416.077 606.458 -91.6865 -14.4927 17.1646 -1313.3 PRESSAVG: 960200 620.561 132.208 69.2949 132.208 737.791 109.099 63.0329 94.6525 -1304.02 GPRESSAVG: 960200 614.562 136.629 76.6016 140.491 744.979 107.913 69.0774 97.2623 -1302.38 ENERGY: 960200 6485.4072 12298.5893 5028.8828 230.5449 -113275.4443 1249.5326 1.4603 0.0000 35380.0577 -52600.9696 309.9781 -87981.0272 -52412.3726 310.4933 -12254.0052 -124.8387 456089.9489 18.1091 19.0521 LDB: ============= START OF LOAD BALANCING ============== 22355.6 LDB: ============== END OF LOAD BALANCING =============== 22355.6 SMD 960300 -12.2165 -10.0894 1.81962 0 0 -419.974 PRESSURE: 960300 -10998.2 93.7727 76.4321 93.7727 -11133.3 442.01 64.2929 436.609 -13137 GPRESSURE: 960300 1253.53 14.0784 214.069 -52.2589 972.545 349.282 255.579 301.342 -683.98 PRESSAVG: 960300 629.801 122.616 111.857 122.616 609.256 180.914 105.463 170.595 -1241.84 GPRESSAVG: 960300 626.911 125.82 109.193 118.146 613.702 176.951 105.217 169.622 -1246.89 ENERGY: 960300 6465.7011 12372.7358 5089.9738 251.3448 -113477.2456 1395.7583 1.6125 0.0000 35360.1073 -52540.0119 309.8033 -87900.1192 -52356.4910 310.9127 -11756.1794 514.0324 455496.1138 -0.9267 -2.0908 LDB: ============= START OF LOAD BALANCING ============== 22357.9 LDB: TIME 22357.9 LOAD: AVG 1.5415 MAX 1.5945 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25696 LDB: TIME 22357.9 LOAD: AVG 1.5415 MAX 1.5945 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25696 LDB: ============== END OF LOAD BALANCING =============== 22357.9 SMD 960400 -11.5198 -10.2907 1.69147 0 0 -411.14 PRESSURE: 960400 -12112.7 565.531 274.195 565.531 -11837.1 363.797 279.99 368.403 -13953.6 GPRESSURE: 960400 319.978 352.97 136.726 337.938 500.213 402.389 16.7456 -63.9132 -1566.58 PRESSAVG: 960400 738.508 115.86 68.7525 115.86 629.614 193.374 63.324 190.767 -1293.38 GPRESSAVG: 960400 740.312 113.936 69.5971 115.352 624.443 196.662 62.6506 187.421 -1290.57 ENERGY: 960400 6499.8743 12224.3257 5099.2166 246.8468 -113418.8807 1200.0788 1.7017 0.0000 35618.3433 -52528.4935 312.0658 -88146.8368 -52334.3898 311.0700 -12634.4618 -248.7952 456481.7426 24.9153 24.7285 SMD 960500 -11.0544 -10.6155 1.89785 0 0 -425.549 PRESSURE: 960500 -12201 36.1576 -4.7856 36.1576 -12058.6 83.8147 -2.57724 99.6233 -13538.2 GPRESSURE: 960500 33.1863 52.8311 -91.6821 -50.6241 124.495 21.5641 34.7675 220.444 -1660.35 PRESSAVG: 960500 713.153 50.9054 51.4981 50.9054 724.457 40.9623 51.9384 55.085 -1314.48 GPRESSAVG: 960500 718.885 50.5454 51.568 54.5005 718.168 31.5732 49.1496 55.8007 -1319.14 ENERGY: 960500 6475.7138 12338.7972 5112.3780 258.7383 -113224.0030 1063.8468 1.2127 0.0000 35450.7511 -52522.5650 310.5974 -87973.3161 -52328.8602 311.4783 -12599.2585 -500.8905 456356.3372 41.0436 39.3057 SMD 960600 -11.2134 -10.6925 1.98606 0 0 -431.747 PRESSURE: 960600 -11487.1 -68.9732 259.54 -68.9732 -11086.9 266.202 251.187 279.499 -13216.3 GPRESSURE: 960600 905.246 -180.253 -100.893 -144.613 1122.41 138.212 118.626 171.66 -1098.54 PRESSAVG: 960600 586.201 73.2223 -53.9762 73.2223 707.97 101.319 -54.039 112.499 -1284.4 GPRESSAVG: 960600 578.643 68.5567 -54.6232 75.7006 709.855 101.93 -47.823 118.418 -1283.18 ENERGY: 960600 6543.1077 12194.6998 5093.7716 237.4443 -113502.3321 1292.1416 0.9231 0.0000 35599.5404 -52540.7036 311.9010 -88140.2439 -52357.2725 311.6584 -11930.1181 309.7058 455320.9427 3.2559 1.7718 SMD 960700 -11.5171 -10.4816 1.89618 0 0 -425.571 PRESSURE: 960700 -11367 346.003 493.741 346.003 -11339.5 248.932 488.21 255.54 -13167.5 GPRESSURE: 960700 855.134 385.15 310.099 87.6955 866.022 424.155 126.184 234.166 -1067.59 PRESSAVG: 960700 647.944 117.241 45.6585 117.241 545.439 178.918 39.6841 189.308 -1226.44 GPRESSAVG: 960700 643.514 112.044 52.3925 121.358 544.78 184.73 32.452 176.818 -1222.04 ENERGY: 960700 6341.6160 12143.1010 5079.9963 255.5575 -113242.8896 1249.7398 1.4307 0.0000 35609.6517 -52561.7966 311.9896 -88171.4483 -52372.0957 310.6468 -11958.0180 217.8558 455654.7728 -11.0201 -11.2479 SMD 960800 -11.0685 -10.8936 1.57809 0 0 -403.54 PRESSURE: 960800 -11229 318.92 -130.768 318.92 -11115.8 -97.4506 -134.216 -92.4297 -12586.1 GPRESSURE: 960800 1054.43 160.123 -244.457 52.7852 839.091 -75.4332 -373.49 -67.4491 -683.923 PRESSAVG: 960800 712.81 86.2625 2.72585 86.2625 509.278 86.8542 -3.82999 91.2969 -1282.41 GPRESSAVG: 960800 721.13 91.0616 -7.67099 83.32 506.244 78.9185 5.53466 98.8346 -1283.02 ENERGY: 960800 6412.0719 12370.1561 5091.2353 263.5136 -113619.8543 1302.4359 1.3903 0.0000 35626.7573 -52552.2940 312.1395 -88179.0513 -52367.8401 311.3893 -11643.6234 403.1982 454305.5617 -20.1064 -18.5484 SMD 960900 -11.2952 -10.5995 1.77231 0 0 -417.104 PRESSURE: 960900 -11516.6 254.169 260.536 254.169 -11410.3 48.4592 263.529 43.6636 -13282.1 GPRESSURE: 960900 708.412 151.414 39.5792 112.38 588.36 20.8446 276.232 -6.0412 -1296.79 PRESSAVG: 960900 685.99 23.0811 -32.0766 23.0811 558.079 162.206 -32.2494 163.236 -1267.18 GPRESSAVG: 960900 684.331 29.1821 -32.4832 22.4492 571.766 164.095 -32.2273 161.838 -1270.37 ENERGY: 960900 6523.7078 12257.7949 5117.3628 243.0900 -113457.6582 1286.9169 0.7374 0.0000 35521.7192 -52506.3293 311.2192 -88028.0484 -52318.1736 311.9993 -12069.6998 -0.0057 455435.8837 -7.7044 -4.7589 SMD 961000 -11.2465 -10.4762 1.71751 0 0 -413.366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 961000 -11725.6 298.625 -311.298 298.625 -11434 220.778 -315.374 215.288 -13285 GPRESSURE: 961000 586.578 353.006 -186.755 357.646 359.277 339.747 -188.736 196.646 -1431.38 PRESSAVG: 961000 714.267 32.6222 -59.4758 32.6222 572.301 133.115 -59.6904 129.443 -1255.9 GPRESSAVG: 961000 713.938 30.8241 -60.4779 35.6732 566.607 138.548 -50.7376 124.951 -1247.29 TIMING: 961000 CPU: 22329.8, 0.0232387/step Wall: 22329.8, 0.0232387/step, 32.5278 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 961000 6478.7893 12226.5713 5102.7489 253.9801 -113273.8067 1228.5117 0.9081 0.0000 35506.9960 -52475.3013 311.0902 -87982.2973 -52291.0422 312.0673 -12148.1836 -161.8431 456195.5377 10.2226 11.0862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 961000 WRITING COORDINATES TO DCD FILE AT STEP 961000 WRITING COORDINATES TO RESTART FILE AT STEP 961000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 961000 FINISHED WRITING RESTART VELOCITIES SMD 961100 -10.9711 -10.7858 2.01115 0 0 -433.837 PRESSURE: 961100 -11384.9 -193.727 -425.162 -193.727 -10614.8 220.395 -428.466 215.193 -12777.7 GPRESSURE: 961100 978.809 5.97902 -376.797 21.9557 1059.53 361.331 -408.6 186.662 -613.3 PRESSAVG: 961100 581.19 80.9916 -93.5862 80.9916 515.889 124.238 -96.0059 116.476 -1078.44 GPRESSAVG: 961100 578.502 77.1159 -89.7268 88.7762 518.857 119.959 -107.655 113.154 -1078.67 ENERGY: 961100 6458.7678 12311.3117 5076.6333 272.7391 -113347.9816 1103.2646 1.7275 0.0000 35589.1151 -52534.4224 311.8097 -88123.5376 -52344.0301 311.2815 -11592.4787 475.0114 455928.0732 6.2125 6.2285 SMD 961200 -11.4982 -10.7444 2.22526 0 0 -448.783 PRESSURE: 961200 -12244.6 -428.721 -171.162 -428.721 -11226.9 253.94 -169.226 255.074 -13647.4 GPRESSURE: 961200 381.908 -157.102 -185.564 -302.233 737.018 126.425 -208.168 273.37 -1117.36 PRESSAVG: 961200 551.713 -27.3792 -188.553 -27.3792 505.048 219.658 -189.364 222.089 -1080.65 GPRESSAVG: 961200 560.727 -23.7448 -192.967 -35.5106 494.777 208.77 -197.609 227.75 -1075.58 ENERGY: 961200 6490.7443 12319.5026 5082.2510 241.8627 -113261.9399 1277.7353 2.0317 0.0000 35356.4436 -52491.3687 309.7712 -87847.8123 -52304.5416 310.8775 -12372.9564 0.5205 455724.9166 -7.9612 -6.6936 SMD 961300 -11.407 -10.8648 2.07875 0 0 -438.673 PRESSURE: 961300 -11737.8 -44.904 337.748 -44.904 -11367.3 412.057 341.697 410.952 -13468.4 GPRESSURE: 961300 727.685 -65.9639 50.1087 121.137 742.003 411.011 213.711 326.994 -1546.67 PRESSAVG: 961300 531.049 -42.177 -76.4245 -42.177 734.786 52.4166 -73.3023 55.2825 -1192.7 GPRESSAVG: 961300 527.014 -42.7446 -76.0247 -42.8462 742.079 52.4363 -60.426 54.2439 -1207.63 ENERGY: 961300 6469.7205 12341.9103 5134.5769 237.1782 -113156.9694 1131.9788 2.6674 0.0000 35314.7495 -52524.1878 309.4059 -87838.9373 -52340.3979 310.8353 -12191.1603 -25.6607 455052.2379 24.3770 20.4867 SMD 961400 -11.0641 -10.8305 1.90729 0 0 -426.829 PRESSURE: 961400 -11976.5 -274.159 -283.913 -274.159 -11232.7 424.013 -277.819 424.678 -13648.8 GPRESSURE: 961400 380.915 -222.12 -302.478 -14.3344 538.827 323.741 -234.57 316.393 -1417.51 PRESSAVG: 961400 580.488 -9.0389 -124.22 -9.0389 710.082 61.8476 -120.647 56.281 -1152.53 GPRESSAVG: 961400 576.175 -8.10506 -111.524 -9.41049 702.92 75.8361 -128.866 61.5063 -1152.72 ENERGY: 961400 6412.1245 12301.2015 5109.8796 272.2389 -113213.5290 1092.3306 2.2018 0.0000 35499.9956 -52523.5565 311.0289 -88023.5521 -52337.9785 310.8899 -12286.0058 -165.9224 455273.3157 46.0135 42.1255 SMD 961500 -11.1528 -10.8101 1.76281 0 0 -416.861 PRESSURE: 961500 -11598.5 57.0097 -20.3152 57.0097 -10936.5 196.044 -13.3644 209.23 -12895.2 GPRESSURE: 961500 664.884 0.664065 -52.897 -4.28538 703.287 48.6444 20.9786 61.7514 -862.881 PRESSAVG: 961500 463.879 -21.2058 -122.921 -21.2058 562.852 52.4119 -115.648 57.1435 -1163.57 GPRESSAVG: 961500 467.98 -18.267 -138.612 -26.3983 577.139 58.8408 -99.9939 42.5514 -1163.36 ENERGY: 961500 6301.3674 12354.2538 5117.3266 242.9370 -113078.1441 1127.0384 1.1314 0.0000 35479.1328 -52454.9567 310.8461 -87934.0895 -52262.2586 310.6863 -11810.0695 168.4297 455534.0765 -45.6128 -39.4123 SMD 961600 -10.9111 -10.5868 1.97653 0 0 -431.78 PRESSURE: 961600 -11398.1 10.8633 32.4664 10.8633 -11420.5 163.146 42.8974 176.972 -13211.3 GPRESSURE: 961600 781.977 98.8637 93.5918 124.925 628.14 113.135 226.069 312.008 -1257.64 PRESSAVG: 961600 533.617 -56.8674 -44.8671 -56.8674 595.174 100.971 -36.2005 117.36 -1083.17 GPRESSAVG: 961600 531.61 -51.0219 -43.9399 -49.8381 587.868 95.2387 -34.2133 123.541 -1074.89 ENERGY: 961600 6499.1573 12261.1625 5089.6051 254.0671 -113275.0946 1222.4572 1.4122 0.0000 35486.2080 -52461.0252 310.9081 -87947.2332 -52273.1947 311.4490 -12009.9880 50.8254 456243.0660 15.2067 14.8612 SMD 961700 -11.0604 -10.541 1.89168 0 0 -425.954 PRESSURE: 961700 -11989.7 142.651 -197.21 142.651 -12031.2 9.27906 -174.273 14.2787 -13311.9 GPRESSURE: 961700 642.976 110.761 -6.46935 33.4956 685.164 188.52 -144.64 -25.5482 -1270.46 PRESSAVG: 961700 556.743 33.0595 2.29395 33.0595 579.412 93.9215 20.6733 100.303 -1280.91 GPRESSAVG: 961700 556.813 32.8471 1.93317 29.0708 581.517 97.9817 -1.24118 111.421 -1288.12 ENERGY: 961700 6473.9545 12326.8021 5107.7438 256.5219 -113033.8562 1033.4744 2.2957 0.0000 35303.9913 -52529.0725 309.3116 -87833.0638 -52348.2927 310.8378 -12444.2621 19.2276 456277.9802 -48.2524 -49.9285 SMD 961800 -11.2924 -10.5296 1.58541 0 0 -404.744 PRESSURE: 961800 -11584.4 -58.7646 -59.2808 -58.7646 -12036.8 384.248 -42.3954 399.134 -13687.8 GPRESSURE: 961800 663.803 14.1049 -204.868 90.0665 409.996 365.141 -37.3588 216.261 -1701.87 PRESSAVG: 961800 656.183 -31.3851 13.7341 -31.3851 528.493 116.271 36.7541 124.841 -1048.8 GPRESSAVG: 961800 649.695 -45.7248 22.6131 -16.1573 530.496 113.978 46.3899 107.367 -1049.7 ENERGY: 961800 6447.7771 12320.4583 5131.4413 262.9966 -113473.4468 1218.5899 2.3373 0.0000 35477.4015 -52612.4449 310.8309 -88089.8463 -52424.5817 310.5795 -12436.3390 -209.3579 455064.2020 45.2932 43.4980 SMD 961900 -10.9392 -10.6648 1.33615 0 0 -387.495 PRESSURE: 961900 -11477 98.3142 339.161 98.3142 -11317.3 -264.15 345.924 -250.968 -13205.7 GPRESSURE: 961900 679.568 136.226 164.962 186.718 716.573 -7.07864 -22.0944 -33.9494 -1164.54 PRESSAVG: 961900 613.769 31.6346 13.2191 31.6346 633.569 101.15 22.4399 115.728 -1192.95 GPRESSAVG: 961900 619.606 29.8787 4.2338 24.6058 620.211 93.7349 14.2415 126.094 -1187.55 ENERGY: 961900 6398.7674 12354.0008 5120.6525 240.0172 -113404.4208 1186.7679 1.5796 0.0000 35536.1831 -52566.4523 311.3459 -88102.6353 -52372.3547 311.0553 -11999.9556 77.2004 455743.6007 18.1291 17.4227 SMD 962000 -10.9684 -10.5338 1.60051 0 0 -405.931 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 962000 -11607.9 -229.575 -79.0554 -229.575 -11510 247.01 -72.7037 252.018 -13062 GPRESSURE: 962000 806.476 -137.134 -95.1969 -38.1104 785.345 328.461 -138.331 235.438 -832.161 PRESSAVG: 962000 693.266 -12.5794 -49.8192 -12.5794 473.726 95.8746 -42.8165 104.305 -1160.01 GPRESSAVG: 962000 695.748 -4.0337 -45.1432 -27.1535 477.66 98.2172 -31.0013 100.669 -1166.01 TIMING: 962000 CPU: 22353, 0.0231961/step Wall: 22353, 0.0231961/step, 32.4617 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 962000 6474.2598 12283.5269 5075.9358 261.7278 -113409.8515 1386.0477 0.7260 0.0000 35338.8742 -52588.7533 309.6172 -87927.6275 -52409.4543 310.8705 -12059.9650 253.2202 454930.6257 2.3259 2.4674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 962000 WRITING COORDINATES TO DCD FILE AT STEP 962000 WRITING COORDINATES TO RESTART FILE AT STEP 962000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 962000 FINISHED WRITING RESTART VELOCITIES SMD 962100 -11.2325 -10.622 1.37368 0 0 -390.241 PRESSURE: 962100 -12034 410.982 14.5041 410.982 -12481 77.985 14.5283 81.376 -13403.7 GPRESSURE: 962100 249.01 205.629 46.3839 290.617 -41.7087 195.342 -60.9514 172.089 -1206.56 PRESSAVG: 962100 616.306 -27.2612 26.1113 -27.2612 467.372 124.357 27.0797 130.628 -1141.96 GPRESSAVG: 962100 618.67 -18.9126 26.3507 -22.739 478.714 134.318 29.7996 128.069 -1140.51 ENERGY: 962100 6569.8161 12296.0293 5064.6766 247.5577 -113134.5465 946.6815 0.5755 0.0000 35346.9240 -52662.2858 309.6878 -88009.2098 -52481.6913 309.9882 -12639.5684 -333.0869 455869.2946 -19.4276 -14.3758 SMD 962200 -10.9076 -10.7524 1.95247 0 0 -430.524 PRESSURE: 962200 -12168.8 34.8832 92.7109 34.8832 -11614.2 -14.6335 99.2528 -10.6753 -13433.6 GPRESSURE: 962200 452.332 76.4716 -6.03493 -137.476 717.194 -179.515 125.34 -76.069 -1360.59 PRESSAVG: 962200 534.329 37.582 2.02252 37.582 472.794 76.1569 2.61909 83.1008 -1041.64 GPRESSAVG: 962200 526.918 34.8556 -10.5924 42.4163 467.403 61.9656 3.03555 93.293 -1041.98 ENERGY: 962200 6510.2859 12264.8910 5065.1883 259.5325 -113364.2006 1263.6238 0.7774 0.0000 35339.6818 -52660.2199 309.6243 -87999.9017 -52475.6461 310.2456 -12405.5405 -63.6891 455430.4717 -11.5057 -15.8871 SMD 962300 -11.0045 -10.3619 1.90992 0 0 -427.638 PRESSURE: 962300 -11851.5 -243.468 221.765 -243.468 -12752.6 151.499 228.059 158.084 -13303 GPRESSURE: 962300 383.698 -207.879 174.805 -58.9992 -196.985 -31.0504 246.469 -173.361 -1373.58 PRESSAVG: 962300 567.534 51.9348 -17.422 51.9348 454.73 101.211 -12.5507 106.665 -1010.67 GPRESSAVG: 962300 570.597 46.0815 -6.56428 46.5953 453.753 114.968 -21.434 101.281 -1014.05 ENERGY: 962300 6479.9468 12264.0624 5120.7447 248.5001 -113163.9147 917.5767 0.7589 0.0000 35373.6158 -52758.7092 309.9216 -88132.3250 -52573.6672 310.3295 -12635.7144 -395.6207 455446.7661 3.8635 3.4327 SMD 962400 -11.196 -10.4872 1.4743 0 0 -397.44 PRESSURE: 962400 -11635.5 380.858 254.421 380.858 -11337.9 500.838 259.037 503.028 -12785 GPRESSURE: 962400 276.634 312.13 182.58 456.523 696.498 165.369 100.346 125.58 -872.646 PRESSAVG: 962400 533.076 90.6591 94.8892 90.6591 534.648 216.766 101.47 216.655 -1022.29 GPRESSAVG: 962400 524.802 87.0034 102.579 95.5988 538.039 199.213 93.8935 221.07 -1020.81 ENERGY: 962400 6409.6867 12363.8844 5145.6089 252.6875 -113286.6966 1070.4761 0.5749 0.0000 35343.2027 -52700.5754 309.6552 -88043.7781 -52516.3153 310.5703 -11919.4895 33.4955 454561.2278 15.1450 14.0101 SMD 962500 -11.5369 -10.4617 1.46931 0 0 -397.163 PRESSURE: 962500 -10957 198.889 116.242 198.889 -11141.1 248.928 117.787 256.879 -13212.8 GPRESSURE: 962500 1168.84 152.834 3.74223 103.203 1093.66 278.225 -49.4105 -108.843 -935.491 PRESSAVG: 962500 562.908 37.449 84.2521 37.449 553.511 66.5082 84.6085 74.5358 -1137.81 GPRESSAVG: 962500 570.23 45.6263 78.8549 44.2326 549.923 67.4553 93.0903 72.85 -1135.9 ENERGY: 962500 6457.6166 12271.3816 5051.8750 268.9187 -113349.2517 1174.0124 0.5139 0.0000 35380.8717 -52744.0619 309.9852 -88124.9336 -52561.6663 309.8637 -11770.3064 442.3374 454650.8308 -7.1316 -5.2493 SMD 962600 -11.1073 -9.75294 1.66183 0 0 -410.609 PRESSURE: 962600 -11420.8 169.846 38.7952 169.846 -12225.1 -203.816 37.3562 -193.585 -13018.9 GPRESSURE: 962600 641.357 141.429 -25.4367 78.5305 346.621 -167.297 82.6955 -283.168 -988.181 PRESSAVG: 962600 631.318 148.496 74.451 148.496 564.076 92.2883 76.4111 101.838 -1063.07 GPRESSAVG: 962600 626.595 154.965 77.2424 134.263 570.692 98.0815 72.2358 99.719 -1063.07 ENERGY: 962600 6527.9145 12313.6186 5058.9146 252.2127 -113346.0029 1088.2525 1.5952 0.0000 35339.9340 -52763.5608 309.6265 -88103.4947 -52573.6637 310.3730 -12221.5907 -0.0676 455339.4920 44.1074 44.7380 SMD 962700 -11.0054 -9.96356 1.25166 0 0 -382.18 PRESSURE: 962700 -12267.1 -134.263 -194.191 -134.263 -11606.1 516.1 -201.175 541.811 -13146.4 GPRESSURE: 962700 -11.0027 -120.243 -31.0296 -165.737 579.806 203.934 54.2961 76.727 -1014 PRESSAVG: 962700 537.394 67.9277 40.6914 67.9277 569.023 17.3953 34.4054 35.6188 -1089.94 GPRESSAVG: 962700 543.805 42.5739 42.9075 79.3756 559.3 20.0382 38.6177 37.6335 -1085.34 ENERGY: 962700 6378.0275 12277.6694 5097.1082 246.2962 -113660.0000 1313.3338 3.2966 0.0000 35506.7869 -52837.4814 311.0884 -88344.2683 -52648.2649 310.2397 -12339.8491 -148.3973 454414.3489 5.4913 5.9198 SMD 962800 -11.3405 -9.73268 1.10065 0 0 -371.758 PRESSURE: 962800 -11833.7 -76.5392 -108.524 -76.5392 -11787 162.006 -119.521 182.312 -13521 GPRESSURE: 962800 467.324 -96.2669 178.583 -86.9871 238.195 207.551 -16.4552 223.426 -1318.28 PRESSAVG: 962800 526.773 13.1347 39.9189 13.1347 570.459 131.219 30.8402 149.524 -1124.98 GPRESSAVG: 962800 521.044 19.4101 33.9721 14.0366 571.597 127.453 31.0663 156.319 -1121.23 ENERGY: 962800 6472.8154 12292.9173 5092.2203 264.9428 -113409.0138 1159.5696 3.1573 0.0000 35375.5815 -52747.8097 309.9388 -88123.3912 -52561.1558 310.6138 -12380.5669 -204.2547 456385.6327 -9.2509 -9.5282 SMD 962900 -11.1932 -9.91397 1.17253 0 0 -376.821 PRESSURE: 962900 -11809.2 -193.496 -38.2782 -193.496 -12329.1 52.5687 -37.187 63.3259 -13029.2 GPRESSURE: 962900 523.542 -81.1563 140.893 -28.7718 157.211 268.194 140.666 141.177 -1167.65 PRESSAVG: 962900 723.896 -2.3976 62.2179 -2.39759 527.207 59.4299 56.0774 74.5817 -1258.45 GPRESSAVG: 962900 724.799 5.79937 71.6852 -8.73067 531.586 64.4219 54.7257 70.0902 -1263.9 ENERGY: 962900 6485.1556 12175.5169 5076.8897 258.8058 -113252.2403 1042.9673 1.2149 0.0000 35392.3989 -52819.2911 310.0862 -88211.6901 -52636.7137 310.2893 -12389.1351 -162.2977 457041.1057 -2.4502 -2.5060 SMD 963000 -10.7157 -10.4726 1.35195 0 0 -389.357 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 963000 -12355.8 300.976 263.053 300.976 -11707.6 86.7183 267.724 84.9574 -13897.4 GPRESSURE: 963000 128.047 263.605 359.526 133.084 458.911 226.641 199.807 246.552 -1949.85 PRESSAVG: 963000 649.038 58.6868 169.17 58.6868 591.007 138.972 168.992 147.041 -1201.05 GPRESSAVG: 963000 656.63 58.4297 158.892 54.0945 587.33 134.218 167.337 136.188 -1205.64 TIMING: 963000 CPU: 22376.2, 0.0231764/step Wall: 22376.2, 0.0231764/step, 32.4277 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 963000 6397.5265 12238.8217 5086.8016 245.1691 -113479.5977 1179.7475 0.4996 0.0000 35489.7692 -52841.2624 310.9393 -88331.0316 -52656.3264 310.1829 -12653.5935 -454.2986 456195.5217 12.9978 12.7747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 963000 WRITING COORDINATES TO DCD FILE AT STEP 963000 WRITING COORDINATES TO RESTART FILE AT STEP 963000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 963000 FINISHED WRITING RESTART VELOCITIES SMD 963100 -11.5073 -10.4777 1.74605 0 0 -416.808 PRESSURE: 963100 -10880.5 -40.066 465.101 -40.066 -10986.8 -8.44214 470.516 -10.6975 -13585.3 GPRESSURE: 963100 1264.32 -125.799 345.223 -127.142 1305.29 47.092 342.1 117.276 -1027.82 PRESSAVG: 963100 535.49 93.785 149.185 93.785 666.368 48.7067 153.035 44.8396 -1192.56 GPRESSAVG: 963100 525.817 97.7575 148.174 91.5067 666.564 57.9626 142.7 45.5846 -1183.78 ENERGY: 963100 6391.2096 12274.2209 5049.7019 230.9226 -113487.6203 1442.4987 0.7905 0.0000 35163.8069 -52934.4693 308.0834 -88098.2762 -52753.9534 310.0251 -11817.5616 513.9282 455023.3049 3.0993 2.8673 SMD 963200 -11.588 -9.81363 1.31757 0 0 -387.107 PRESSURE: 963200 -11944.4 -32.9933 165.993 -32.9933 -11398.5 -25.504 169.742 -35.2858 -13383.9 GPRESSURE: 963200 604.22 3.99204 231.601 -114.795 626.561 -244.105 178.873 -64.5091 -1363.27 PRESSAVG: 963200 572.047 0.97934 141.288 0.97934 607.272 30.4428 144.248 21.945 -1259.35 GPRESSAVG: 963200 563.176 -0.411218 143.172 4.03439 615.05 19.2729 167.048 28.9628 -1262.66 ENERGY: 963200 6393.9470 12306.1152 5120.6248 256.4105 -113364.8432 1123.2668 1.9221 0.0000 35293.9701 -52868.5866 309.2238 -88162.5567 -52679.4957 309.5438 -12242.2733 -44.1643 455770.8905 -26.6757 -28.1439 SMD 963300 -11.5729 -10.4082 1.48589 0 0 -398.871 PRESSURE: 963300 -11422.8 -212.179 -34.9976 -212.179 -12225.6 224.833 -36.6758 231.3 -13513.2 GPRESSURE: 963300 688.988 -143.604 165.793 -74.307 268.12 41.0427 253.566 61.9859 -1369.07 PRESSAVG: 963300 477.679 1.73172 86.8195 1.73172 692.104 82.604 89.281 81.3797 -1198.97 GPRESSAVG: 963300 486.553 0.410242 84.1584 2.10968 687.066 79.288 88.9108 75.6436 -1196.17 ENERGY: 963300 6523.5434 12410.4795 5104.0245 255.4266 -113348.6857 1260.0893 0.9969 0.0000 35024.2262 -52769.8993 306.8605 -87794.1255 -52598.1350 309.8429 -12387.1703 -137.3204 456263.4586 -9.7297 -7.5169 SMD 963400 -11.0314 -10.1629 1.19613 0 0 -378.809 PRESSURE: 963400 -11553.6 111.72 411.507 111.72 -12229.5 144.49 412.276 155.101 -13101.5 GPRESSURE: 963400 313.697 -17.0765 255.087 -73.4252 341.274 42.6874 223.743 218.662 -915.582 PRESSAVG: 963400 564.586 -8.53157 142.657 -8.53157 682.13 -20.3949 140.747 -12.8214 -1181.66 GPRESSAVG: 963400 568.121 -4.52554 127.042 -3.14423 683.835 -10.236 138.438 -12.693 -1184.97 ENERGY: 963400 6378.4353 12246.4059 5114.3690 237.5896 -113342.3129 1120.2362 2.7043 0.0000 35369.7546 -52872.8181 309.8878 -88242.5727 -52684.8920 310.4992 -12294.8772 -86.8706 456815.8119 21.6862 22.3295 SMD 963500 -11.4912 -10.1406 1.16345 0 0 -376.607 PRESSURE: 963500 -11471.7 285.445 39.2663 285.445 -11817.3 445.08 48.9396 453.612 -13191.3 GPRESSURE: 963500 819.007 105.354 7.16208 282.275 626.795 169.113 -16.2268 262.825 -1223.76 PRESSAVG: 963500 556.11 69.3636 121.131 69.3636 636.333 1.56037 127.593 11.8721 -1220.27 GPRESSAVG: 963500 555.008 66.2159 130.335 65.3063 634.316 2.9814 115.743 12.0531 -1221.06 ENERGY: 963500 6374.1105 12330.1733 5075.2156 238.5385 -113552.5006 1390.6694 2.7751 0.0000 35255.7484 -52885.2698 308.8889 -88141.0182 -52704.8605 309.0473 -12160.0632 74.0131 456113.7307 -9.2750 -10.5798 SMD 963600 -11.2221 -9.95702 1.36145 0 0 -390.434 PRESSURE: 963600 -11397.1 -480.803 77.4727 -480.803 -10856.1 -345.24 77.1098 -329.611 -13263.4 GPRESSURE: 963600 1033.06 -341.695 -26.6197 -209.623 1121.84 -149.728 292.737 -223.854 -1099.15 PRESSAVG: 963600 616.119 -111.137 55.9852 -111.137 740.976 4.29585 60.5504 21.2648 -1334.51 GPRESSAVG: 963600 616.993 -103.75 65.9682 -99.9415 729.643 -5.59 64.0745 25.9961 -1327.94 ENERGY: 963600 6362.4162 12174.8038 5102.2192 245.5358 -113352.1517 1331.0553 3.6292 0.0000 35160.3210 -52972.1711 308.0529 -88132.4922 -52787.0044 309.2753 -11838.8572 351.9140 456117.2981 7.5279 6.2307 SMD 963700 -11.5904 -10.4043 1.65295 0 0 -410.756 PRESSURE: 963700 -11298.6 -63.4584 517.487 -63.4584 -11108.5 224.294 521.64 232.95 -13014.5 GPRESSURE: 963700 856.249 59.1986 357.948 100.02 952.383 311.264 217.581 342.755 -999.377 PRESSAVG: 963700 627.65 29.614 55.6624 29.614 735.716 126.769 54.134 138.76 -1324.83 GPRESSAVG: 963700 620.624 13.2957 56.7153 27.4642 750.417 126.959 49.3119 149.212 -1331.34 ENERGY: 963700 6381.4434 12264.2871 5055.7879 250.0242 -113611.2607 1468.4396 1.2343 0.0000 35195.6539 -52994.3901 308.3624 -88190.0440 -52816.2862 308.7909 -11807.2058 269.7518 454292.1452 12.8447 13.2328 SMD 963800 -11.476 -10.189 1.37482 0 0 -391.501 PRESSURE: 963800 -11742.5 -392.301 55.6992 -392.301 -11991.1 -70.8296 66.5445 -62.2223 -13476.4 GPRESSURE: 963800 249.865 -209.605 -30.7309 -120.965 -70.524 86.2726 95.4425 -2.91703 -1535.64 PRESSAVG: 963800 575.944 -41.2366 109.977 -41.2366 644 19.2193 115.232 28.0301 -1301.28 GPRESSAVG: 963800 579.603 -23.7532 99.5504 -47.038 637.982 20.8105 127.072 25.4083 -1298.73 ENERGY: 963800 6353.7575 12286.5887 5083.5599 244.5703 -113125.7615 967.7920 0.7689 0.0000 35232.0375 -52956.6868 308.6812 -88188.7243 -52774.3824 309.0403 -12403.3302 -452.0995 456532.0928 -27.1134 -27.0479 SMD 963900 -11.5044 -10.2918 1.88834 0 0 -427.25 PRESSURE: 963900 -11442.2 -144.934 339.23 -144.934 -11212.7 282.177 354.535 289.804 -13655.4 GPRESSURE: 963900 561.243 168.664 278.555 126.317 872.012 -12.6103 238.446 -66.2488 -1453.41 PRESSAVG: 963900 554.56 -48.7303 154.648 -48.7303 696.716 -25.6435 168.815 -17.9354 -1239.69 GPRESSAVG: 963900 556.658 -67.0515 160.056 -50.9413 704.91 -30.2208 168.874 -22.6437 -1238.48 ENERGY: 963900 6403.7809 12269.5709 5035.2243 239.3947 -113674.8915 1428.3080 1.1206 0.0000 35391.1063 -52906.3858 310.0749 -88297.4921 -52721.5154 309.6638 -12103.4409 -6.7171 456070.6265 3.8623 7.6960 SMD 964000 -11.0535 -10.3934 1.41654 0 0 -394.539 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 964000 -11463.4 152.864 9.39156 152.864 -11868 128.674 17.735 136.301 -12790.2 GPRESSURE: 964000 662.096 189.239 -57.6469 178.892 278.389 29.6803 97.099 -112.92 -959.348 PRESSAVG: 964000 624.6 121.4 91.3887 121.4 617.862 50.4976 105.591 58.8195 -1177.71 GPRESSAVG: 964000 633.424 128.254 89.5821 125.457 616.869 44.0097 109.589 52.0168 -1184.85 TIMING: 964000 CPU: 22399.3, 0.0231747/step Wall: 22399.3, 0.0231747/step, 32.4189 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 964000 6331.0743 12338.5318 5069.0295 242.4532 -112958.5083 1048.4195 0.8192 0.0000 35140.8604 -52787.3204 307.8824 -87928.1808 -52597.6991 310.0753 -12040.5211 -6.2877 457898.5756 21.5855 21.8142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 964000 WRITING COORDINATES TO DCD FILE AT STEP 964000 WRITING COORDINATES TO RESTART FILE AT STEP 964000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 964000 FINISHED WRITING RESTART VELOCITIES SMD 964100 -11.3359 -10.2068 1.57154 0 0 -405.378 PRESSURE: 964100 -10884.7 29.869 379.382 29.869 -11877.4 -48.5682 380.03 -45.3795 -13076.3 GPRESSURE: 964100 1022.7 186.209 237.538 252.349 877.184 -140.308 163.252 -300.417 -1034.46 PRESSAVG: 964100 659.591 40.3912 144.407 40.3912 475.588 -47.4868 150.297 -43.9226 -1221.95 GPRESSAVG: 964100 660.756 48.4105 149.776 29.0147 481.678 -36.6998 137.881 -45.5297 -1216.91 ENERGY: 964100 6427.2128 12115.2418 5010.6783 264.2217 -113671.9576 1707.0510 0.5446 0.0000 35408.5557 -52738.4517 310.2277 -88147.0074 -52562.0856 309.1964 -11946.1254 288.4744 456403.7104 -28.9245 -24.8264 SMD 964200 -11.1717 -10.6935 1.40908 0 0 -394.16 PRESSURE: 964200 -11439.3 -305.812 155.872 -305.812 -12355.2 76.8667 165.986 74.2549 -13701.5 GPRESSURE: 964200 710.021 16.135 116.246 -6.85258 337.228 -59.8408 -47.475 -104.459 -1485.13 PRESSAVG: 964200 740.937 60.6222 49.7882 60.6222 484.369 -98.2583 56.9053 -100.413 -1200.14 GPRESSAVG: 964200 731.594 62.1009 42.9029 65.6124 474.308 -95.1745 73.2974 -88.0289 -1195.89 ENERGY: 964200 6443.6553 12359.6019 5065.9471 231.6250 -113386.2138 1253.1718 1.4841 0.0000 35244.3304 -52786.3981 308.7889 -88030.7285 -52604.5024 310.1792 -12498.6720 -145.9610 456213.1837 8.3875 3.3388 LDB: ============= START OF LOAD BALANCING ============== 22448.4 LDB: ============== END OF LOAD BALANCING =============== 22448.4 SMD 964300 -10.7584 -10.3725 1.94158 0 0 -431.227 PRESSURE: 964300 -11498.4 10.3386 315.345 10.3386 -11778.6 133.181 332.916 137.074 -13491.1 GPRESSURE: 964300 601.714 14.8523 291.582 81.0871 478.912 187.398 58.6362 194.486 -1206.17 PRESSAVG: 964300 717.967 1.82225 178.898 1.82225 463.961 -9.67206 194.176 -8.80206 -1175.82 GPRESSAVG: 964300 714.48 3.17777 174.116 3.366 460.082 -10.6852 186.153 -7.72717 -1176.02 ENERGY: 964300 6427.9075 12317.4878 5057.1690 238.6413 -113175.5033 1171.4580 1.6638 0.0000 35157.3521 -52803.8239 308.0269 -87961.1759 -52620.0428 309.4475 -12256.0095 -41.8498 456644.8754 2.0344 -0.4849 LDB: ============= START OF LOAD BALANCING ============== 22450.7 LDB: TIME 22450.7 LOAD: AVG 1.55164 MAX 1.6004 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26788 LDB: TIME 22450.7 LOAD: AVG 1.55164 MAX 1.6004 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26788 LDB: ============== END OF LOAD BALANCING =============== 22450.7 SMD 964400 -10.5535 -10.3139 1.76591 0 0 -419.091 PRESSURE: 964400 -11095.2 -117.313 178.572 -117.313 -11468 183.353 188.976 176.456 -12829.7 GPRESSURE: 964400 811.74 -63.3705 191.825 -84.1752 732.31 346.944 392.596 430.345 -870.924 PRESSAVG: 964400 715.501 -23.5344 128.391 -23.5344 453.078 36.323 145.85 36.4177 -1082.29 GPRESSAVG: 964400 717.176 -29.7885 138.332 -20.9302 453.651 43.6443 138.617 22.6769 -1085.9 ENERGY: 964400 6352.3785 12338.9998 4993.4870 249.7192 -113353.3662 1348.7675 0.6394 0.0000 35243.7708 -52825.6040 308.7840 -88069.3748 -52651.4286 309.1816 -11797.6239 224.3756 455385.2044 28.7628 28.3103 SMD 964500 -11.0394 -10.383 1.72294 0 0 -416.175 PRESSURE: 964500 -11575 335.983 244.644 335.983 -11464.4 87.7718 245.905 77.8278 -13306.3 GPRESSURE: 964500 355.984 132.27 70.2143 188.729 651.54 216.184 73.444 230.727 -1175.61 PRESSAVG: 964500 737.693 -32.4462 130.328 -32.4462 442.028 22.8999 135.725 16.1954 -1194.92 GPRESSAVG: 964500 737.559 -36.1115 135.381 -30.1327 442.532 25.2656 139.575 13.7769 -1188.83 ENERGY: 964500 6391.3785 12166.8284 5063.1706 241.8785 -113176.5132 1137.9797 1.0595 0.0000 35357.7784 -52816.4396 309.7829 -88174.2180 -52628.6276 309.5422 -12115.2437 -56.0294 456688.7832 -5.0647 -2.9130 SMD 964600 -10.9797 -10.2468 1.76561 0 0 -419.21 PRESSURE: 964600 -11730.6 -120.428 396.266 -120.428 -11741.2 669.311 404.736 672.787 -13699 GPRESSURE: 964600 377.663 -129.666 256.053 -37.2915 358.992 330.019 240.158 257.888 -1502.15 PRESSAVG: 964600 616.037 -77.461 122.163 -77.461 498.051 63.0835 127.981 58.9935 -1116.59 GPRESSAVG: 964600 629.087 -67.9623 106.116 -77.5035 500.809 62.7707 123.004 55.4879 -1119.86 ENERGY: 964600 6453.7209 12158.5466 5093.9783 245.5055 -113408.9694 1344.3629 0.8612 0.0000 35292.1128 -52819.8811 309.2075 -88111.9940 -52640.9245 309.1936 -12390.2909 -255.1660 456511.8975 -0.8345 3.3459 SMD 964700 -11.1109 -10.3362 1.75431 0 0 -418.493 PRESSURE: 964700 -10707.3 113.851 70.4883 113.851 -11462.7 -195.128 72.4776 -198.02 -13412.4 GPRESSURE: 964700 1036.35 -76.7396 48.9985 135.305 1065.32 -107.801 242.935 -184.862 -1086.54 PRESSAVG: 964700 694.422 -5.57695 91.9539 -5.57695 384.046 58.4791 97.7406 58.1011 -1158.1 GPRESSAVG: 964700 686.188 -20.8277 94.0604 -8.67831 397.573 54.0324 98.171 70.9905 -1155.16 ENERGY: 964700 6294.3804 12205.9295 5045.0543 248.3307 -113082.0103 1270.4491 0.9154 0.0000 35335.6878 -52681.2631 309.5893 -88016.9509 -52495.6468 309.8288 -11860.7867 338.3761 455999.2467 -26.5426 -23.8004 SMD 964800 -10.8271 -10.5016 1.76044 0 0 -418.989 PRESSURE: 964800 -12263.8 -90.5184 373.883 -90.5184 -11548.3 16.9996 367.369 16.5158 -13785.2 GPRESSURE: 964800 122.154 -33.9356 477.849 123.95 563.162 128.019 457.001 175.147 -1651.57 PRESSAVG: 964800 632.905 104.655 -25.0299 104.655 612.44 -29.3947 -29.7219 -29.5848 -1194.91 GPRESSAVG: 964800 627.822 118.323 -24.5363 104.294 609.593 -34.2466 -23.8628 -23.3889 -1197.12 ENERGY: 964800 6321.9751 12311.9902 5043.4056 249.1401 -113299.9477 1162.3233 1.5673 0.0000 35559.3486 -52650.1974 311.5489 -88209.5460 -52462.5224 310.8895 -12532.4593 -322.0843 455943.2120 16.8122 13.4307 SMD 964900 -11.3181 -10.7101 2.07579 0 0 -440.969 PRESSURE: 964900 -12375.1 -95.0674 180.411 -95.0674 -11462.8 -222.985 171.355 -224.511 -12945.9 GPRESSURE: 964900 625.139 38.1755 153.071 109.488 1263.59 -41.5706 171.323 -14.3584 -744.159 PRESSAVG: 964900 608.939 22.7527 143.618 22.7527 683.776 -16.7265 136.967 -19.9521 -1225.57 GPRESSAVG: 964900 610.445 13.2081 151.488 19.8229 686.847 -15.6413 138.034 -17.7101 -1231.61 ENERGY: 964900 6408.7243 12271.0854 5061.3641 248.7241 -113452.6233 1422.1501 1.9760 0.0000 35439.5250 -52599.0743 310.4991 -88038.5993 -52409.5586 310.5146 -12261.2428 381.5231 454864.8196 22.3816 21.8934 SMD 965000 -11.2105 -10.9144 1.63669 0 0 -410.53 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 965000 -12103.1 -198.372 101.8 -198.372 -11973 -157.754 100.525 -170.574 -13540.7 GPRESSURE: 965000 688.367 -126.683 152.965 275.765 573.457 -74.0427 246.222 -107.792 -1296.86 PRESSAVG: 965000 609.925 153.789 74.7517 153.789 569.555 13.3535 67.3322 8.44272 -1123.49 GPRESSAVG: 965000 607.037 156.998 73.1729 154.76 553.334 13.5279 55.0854 1.05268 -1118.02 TIMING: 965000 CPU: 22422.6, 0.0232313/step Wall: 22422.6, 0.0232313/step, 32.4915 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 965000 6457.3160 12336.3665 5137.4100 253.5069 -113064.9289 1086.1312 1.2888 0.0000 35249.5899 -52543.3196 308.8350 -87792.9095 -52359.3030 310.7038 -12538.9303 -11.6774 454489.2547 18.6633 14.1163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 965000 WRITING COORDINATES TO DCD FILE AT STEP 965000 WRITING COORDINATES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART VELOCITIES SMD 965100 -11.4563 -10.3714 1.86583 0 0 -426.52 PRESSURE: 965100 -11635.7 -99.6244 106.254 -99.6244 -12007.8 -8.87762 107.531 -31.2932 -13005.7 GPRESSURE: 965100 799.58 50.3208 74.7559 23.3412 161.367 -157.808 162.209 -14.1595 -1121.39 PRESSAVG: 965100 782.232 93.3675 77.1224 93.3675 427.776 48.5016 75.5214 34.0113 -1154.03 GPRESSAVG: 965100 779.957 82.6163 76.7412 97.2839 420.782 42.0401 81.5774 38.543 -1164.58 ENERGY: 965100 6450.4979 12291.3184 5133.3315 234.3769 -113118.0827 1138.8159 2.7520 0.0000 35250.5917 -52616.3984 308.8438 -87866.9901 -52434.0211 310.8158 -12216.3923 -53.4824 454170.6061 18.6579 12.0517 SMD 965200 -11.9897 -9.85764 1.86863 0 0 -426.784 PRESSURE: 965200 -11377.5 140.867 221.088 140.867 -10964.9 218.056 229.167 204.871 -13295.9 GPRESSURE: 965200 631.609 102.856 259.618 105.421 1227.87 256.335 369.839 244.706 -1202.08 PRESSAVG: 965200 672.103 66.2255 56.4066 66.2255 448.105 82.935 66.322 62.4655 -1189.91 GPRESSAVG: 965200 667.44 79.1271 58.0632 51.4644 457.656 94.8333 75.763 47.9403 -1177.39 ENERGY: 965200 6457.7387 12364.1889 5048.3834 256.3816 -113147.9110 1132.5042 1.0011 0.0000 35229.1919 -52658.5212 308.6563 -87887.7131 -52471.7008 310.0212 -11879.4308 219.1342 454358.3495 -23.2348 -17.4300 SMD 965300 -11.7923 -9.75469 1.51552 0 0 -402.32 PRESSURE: 965300 -11320.5 -180.888 -25.0454 -180.888 -11364.6 182.832 -17.5261 174.754 -12869.6 GPRESSURE: 965300 471.355 -177.287 -119.46 -78.6696 465.889 52.7324 -75.6804 228.151 -893.207 PRESSAVG: 965300 695.531 -10.822 37.4271 -10.822 543.811 85.5182 45.701 75.9153 -1372.01 GPRESSAVG: 965300 708.155 -11.2318 45.3575 -3.52921 539.387 79.418 30.7072 91.9501 -1373.85 ENERGY: 965300 6409.8330 12203.6183 5089.6239 247.7067 -113067.2851 1091.0882 1.1643 0.0000 35322.5533 -52701.6975 309.4742 -88024.2508 -52522.0619 310.6875 -11851.5716 14.6789 454523.2182 -44.2240 -42.1014 SMD 965400 -11.5997 -9.60413 1.54147 0 0 -404.192 PRESSURE: 965400 -11722.6 -179.419 -55.92 -179.419 -11801.4 -194.857 -48.9688 -199.633 -13613.2 GPRESSURE: 965400 578.573 -148.273 86.6728 -207.084 481.336 -159.517 19.4208 -204.483 -1547.54 PRESSAVG: 965400 851.622 -104.912 145.854 -104.912 543.679 8.01948 150.565 2.0773 -1291.31 GPRESSAVG: 965400 845.046 -102.102 142.939 -94.3578 546.747 7.39278 151.024 -8.5059 -1290.36 ENERGY: 965400 6480.6295 12128.7324 5081.3271 271.2427 -113485.4870 1157.3409 1.0054 0.0000 35444.5865 -52920.6224 310.5434 -88365.2089 -52736.3497 310.3391 -12379.0849 -162.5426 453757.9156 34.6633 33.8114 SMD 965500 -11.5544 -9.29747 1.32717 0 0 -389.372 PRESSURE: 965500 -11690.6 -261.604 178.612 -261.604 -11865.3 263.992 188.626 265.451 -13543 GPRESSURE: 965500 599.456 -60.0512 88.1739 -89.8119 394.183 103.131 40.6465 71.2954 -1563.77 PRESSAVG: 965500 721.643 -43.0308 93.4389 -43.0308 535.496 49.2202 102.199 45.1764 -1296.36 GPRESSAVG: 965500 725.751 -40.9533 91.4436 -50.997 534.974 57.8324 104.33 39.677 -1290.1 ENERGY: 965500 6241.9080 12295.1507 5124.4048 265.7394 -113204.8959 1125.2488 0.5459 0.0000 35104.0395 -53047.8589 307.5598 -88151.8984 -52860.7904 309.4833 -12366.3224 -190.0447 455083.5796 -13.0749 -9.7919 SMD 965600 -11.6444 -9.22252 1.09541 0 0 -373.339 PRESSURE: 965600 -11499.6 -375.205 33.3575 -375.205 -11947.1 -85.7806 37.3499 -88.6846 -13351.9 GPRESSURE: 965600 847.336 -54.0151 -28.407 -196.597 394.653 -86.9229 -3.3861 -46.7215 -1346.9 PRESSAVG: 965600 759.861 -53.6054 -3.82305 -53.6054 498.38 -4.03186 3.84012 -3.55802 -1289.57 GPRESSAVG: 965600 756.309 -62.3961 -8.03574 -49.4101 496.28 -2.17904 6.86516 5.74871 -1289.28 ENERGY: 965600 6267.6080 12179.6986 5065.8831 258.4006 -113579.5618 1415.1583 0.9343 0.0000 35372.0971 -53019.7817 309.9083 -88391.8788 -52832.9940 309.2154 -12266.1927 -34.9718 454713.3001 -10.4421 -12.2289 SMD 965700 -11.2601 -8.66859 1.28799 0 0 -386.789 PRESSURE: 965700 -12066.2 -81.128 14.0437 -81.128 -11537.3 133.563 21.7389 116.579 -13559.3 GPRESSURE: 965700 337.225 58.2287 -65.7692 35.3909 545.599 -79.9239 -118.708 -45.9036 -1375.56 PRESSAVG: 965700 636.653 -29.306 1.38467 -29.306 616.284 36.6356 8.67384 25.2663 -1229.02 GPRESSAVG: 965700 637.907 -18.0649 3.59503 -25.0338 613.844 28.8402 7.19646 16.2238 -1239.79 ENERGY: 965700 6361.7423 12121.5551 5084.1215 236.9054 -112837.3282 980.4536 1.9644 0.0000 35063.9335 -52986.6523 307.2084 -88050.5858 -52801.4861 309.1646 -12387.5771 -164.2447 455846.4070 7.9707 3.9886 SMD 965800 -11.1174 -8.65019 1.31195 0 0 -388.523 PRESSURE: 965800 -11262.4 352.447 274.292 352.447 -11489.5 -142.338 282.085 -163.166 -13641.5 GPRESSURE: 965800 838.894 314.743 237.228 265.52 627.523 -185.795 231.415 -163.175 -1343.71 PRESSAVG: 965800 597.298 -4.64666 13.4056 -4.64666 564.481 0.531728 20.9185 -17.9253 -1176.19 GPRESSAVG: 965800 589.791 -5.53866 13.6453 -11.9733 569.196 6.53024 16.8857 -15.1666 -1167.32 ENERGY: 965800 6346.2778 12136.2512 5038.5948 237.7348 -113386.7441 1201.0058 2.0585 0.0000 35370.5319 -53054.2893 309.8946 -88424.8212 -52870.4745 308.3974 -12131.1277 40.9022 454508.3889 -4.8028 -2.7786 SMD 965900 -11.4552 -9.49396 1.20888 0 0 -381.431 PRESSURE: 965900 -11046.9 -27.7503 -8.54794 -27.7503 -11384.5 125.028 2.46509 98.1382 -13011.8 GPRESSURE: 965900 768.494 88.7198 -42.7989 -71.4162 435.538 79.4101 81.6963 -66.6185 -1037.61 PRESSAVG: 965900 689.491 58.8319 -1.31603 58.8319 600.443 82.9326 11.9129 58.2629 -1287.77 GPRESSAVG: 965900 690.56 51.2155 2.23703 63.1255 603.358 81.2177 20.2128 65.9708 -1291.96 ENERGY: 965900 6255.5722 12218.1098 5069.7208 264.5642 -112961.9823 946.9803 2.5259 0.0000 35145.8218 -53058.6873 307.9258 -88204.5091 -52873.8944 308.2433 -11814.3745 55.4739 455504.3056 0.7223 0.6516 SMD 966000 -10.7685 -9.67736 1.29788 0 0 -387.684 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 966000 -12122.1 -168.299 85.5521 -168.299 -11789.3 411.915 88.0966 385.86 -13750.6 GPRESSURE: 966000 320.567 -166.017 254.651 55.8954 125.049 247.732 275.385 242.348 -1490.89 PRESSAVG: 966000 643.011 6.22594 20.7207 6.22594 644.329 63.5074 25.7411 34.1144 -1214.23 GPRESSAVG: 966000 657.012 -1.61205 26.9549 23.3933 637.702 65.0447 20.5697 19.0763 -1214.52 TIMING: 966000 CPU: 22445.8, 0.0231951/step Wall: 22445.8, 0.0231951/step, 32.4344 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 966000 6419.1104 12148.8101 5047.5742 251.4120 -113095.5251 1050.6511 2.4131 0.0000 35063.5824 -53111.9717 307.2053 -88175.5541 -52932.7897 308.7442 -12554.0011 -348.4247 455310.1163 24.3703 26.7301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 966000 WRITING COORDINATES TO DCD FILE AT STEP 966000 WRITING COORDINATES TO RESTART FILE AT STEP 966000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 966000 FINISHED WRITING RESTART VELOCITIES SMD 966100 -10.7335 -10.239 1.68048 0 0 -414.337 PRESSURE: 966100 -11714.9 -249.426 -45.6646 -249.426 -11435.9 40.8206 -28.2635 19.3877 -13068.4 GPRESSURE: 966100 722.656 -78.0367 36.1085 5.04145 781.443 -1.86635 23.1808 50.8233 -915.87 PRESSAVG: 966100 682.955 -5.70936 112.177 -5.70936 577.09 25.8262 123.508 2.46267 -1355.22 GPRESSAVG: 966100 685.525 -1.20067 102.983 -21.8477 585.356 16.7921 111.755 18.7322 -1355.22 ENERGY: 966100 6379.3427 12109.0318 5026.5749 245.6547 -113101.5052 1063.1863 2.5786 0.0000 35136.0499 -53139.0863 307.8402 -88275.1362 -52955.9929 307.7940 -12073.0558 196.0763 455276.1793 -31.7237 -28.1143 SMD 966200 -11.0441 -10.1827 1.50961 0 0 -402.534 PRESSURE: 966200 -11734.4 -183 -337.984 -183 -11796.4 -91.3616 -318.46 -113.397 -13703.4 GPRESSURE: 966200 404.171 -51.805 -216.288 -52.2728 303.014 150.599 -182.651 53.4916 -1541.72 PRESSAVG: 966200 804.701 -29.7155 -0.773458 -29.7155 611.493 2.91301 19.4031 -19.6941 -1394.5 GPRESSAVG: 966200 794.994 -26.875 -1.47708 -34.5562 601.847 19.6317 26.9925 -20.5573 -1396.33 ENERGY: 966200 6456.4818 12270.2799 5080.1349 242.5685 -113501.9779 1295.3102 1.9752 0.0000 35069.9634 -53085.2640 307.2612 -88155.2274 -52903.0780 308.2952 -12411.4103 -278.1785 456144.5200 7.2317 0.1703 SMD 966300 -11.1964 -9.97113 2.06124 0 0 -440.93 PRESSURE: 966300 -11757.1 65.1691 -34.1315 65.1691 -11420.9 -249.188 -27.7533 -268.14 -13533.2 GPRESSURE: 966300 788.464 149.246 5.68487 -58.9057 646.593 -91.7368 74.7493 51.053 -1466.49 PRESSAVG: 966300 681.884 -18.1376 -31.3639 -18.1376 584.827 67.68 -19.3015 48.6508 -1279.31 GPRESSAVG: 966300 677.482 -18.0004 -26.144 -16.09 591.222 60.2621 -6.26783 54.1037 -1280.06 ENERGY: 966300 6297.0087 12015.1442 5055.7879 259.4461 -113539.2345 1400.1363 1.7526 0.0000 35435.9812 -53073.9774 310.4680 -88509.9587 -52883.8694 309.2664 -12237.0560 -10.4784 455330.2495 -4.1992 -3.7866 SMD 966400 -11.0541 -10.4428 1.58654 0 0 -408.018 PRESSURE: 966400 -11475.7 -309.876 -105.707 -309.876 -11024.5 -380.914 -102.456 -386.453 -13074.6 GPRESSURE: 966400 1015.82 14.9048 83.1356 -82.5757 947.892 -374.094 -30.3614 -126.928 -947.497 PRESSAVG: 966400 558.184 1.16881 -52.1656 1.16881 545.54 37.8824 -47.1785 23.0284 -1169.52 GPRESSAVG: 966400 569.474 5.4178 -49.8977 0.84639 541.248 36.1439 -46.1513 12.6647 -1170.82 ENERGY: 966400 6226.6756 12112.7720 5083.0357 231.9330 -113249.0668 1201.0794 0.7475 0.0000 35194.0518 -53198.7717 308.3484 -88392.8235 -53007.5551 307.7787 -11858.2770 338.7397 455076.5468 -21.9336 -20.0339 SMD 966500 -10.9839 -10.3615 1.78502 0 0 -421.878 PRESSURE: 966500 -11340.3 -161.421 -224.627 -161.421 -11295.7 240.646 -228.269 226.491 -13261.8 GPRESSURE: 966500 1081.88 167.308 18.9556 -20.6202 809.542 147.198 79.9028 165.943 -1151.81 PRESSAVG: 966500 619.244 -90.4548 -138.839 -90.4548 671.056 -45.5371 -138.772 -59.1945 -1338.01 GPRESSAVG: 966500 611.536 -92.0776 -144.847 -96.1841 671.976 -46.1096 -138.219 -60.2661 -1342.11 ENERGY: 966500 6350.5154 12073.1254 5116.6951 245.7145 -113312.0013 1177.3483 1.2471 0.0000 35142.9852 -53204.3704 307.9010 -88347.3556 -53018.0824 307.6243 -11965.9244 246.5376 454901.3191 -15.9022 -19.5317 SMD 966600 -11.2285 -10.2809 2.26689 0 0 -455.427 PRESSURE: 966600 -11735.1 -19.0942 298.631 -19.0942 -12166.2 -162.38 304.256 -175.034 -13359.1 GPRESSURE: 966600 427.552 -274.715 136.013 -91.196 222.77 42.9963 241.3 -326.094 -1268.35 PRESSAVG: 966600 731.439 -167.6 -49.261 -167.6 581.083 17.8852 -48.861 1.40877 -1330.88 GPRESSAVG: 966600 731.365 -172.929 -47.6504 -162.354 589.742 16.9291 -61.0272 -5.69206 -1323.93 ENERGY: 966600 6468.4783 12233.3474 5028.2534 246.8029 -113373.4591 1024.4758 0.5670 0.0000 35144.8828 -53226.6514 307.9176 -88371.5342 -53042.2354 309.0336 -12420.1379 -206.0099 454730.4061 -6.1194 -0.9406 SMD 966700 -10.6754 -10.5515 1.96917 0 0 -434.811 PRESSURE: 966700 -11511.6 -101.433 327.145 -101.433 -11214.6 -284.588 345.842 -299.501 -13354.6 GPRESSURE: 966700 482.993 -208.919 164.427 -205.683 451.395 -74.9822 230.599 -334.814 -1404.78 PRESSAVG: 966700 554.47 -46.8104 3.0611 -46.8104 647.77 -4.61809 12.7061 -16.7385 -1224.36 GPRESSAVG: 966700 565.053 -38.3848 -7.72606 -53.2676 644.721 0.216944 24.8447 -14.4534 -1226.42 ENERGY: 966700 6280.1866 12146.2778 5114.7513 241.3750 -113306.5513 1088.9877 1.0775 0.0000 35338.5509 -53095.3446 309.6144 -88433.8954 -52905.6705 309.8196 -12026.9779 -156.7987 455660.4140 -7.3716 -5.5475 SMD 966800 -11.1845 -10.3613 1.77224 0 0 -421.199 PRESSURE: 966800 -11304.9 -229.846 67.0447 -229.846 -11512 -180.78 70.7257 -188.597 -13167.3 GPRESSURE: 966800 756.782 -144.767 37.1431 -257.336 674.757 172.909 -35.5715 12.9524 -1159.8 PRESSAVG: 966800 618.263 -51.6407 -26.8094 -51.6407 617.462 -15.0261 -16.4535 -27.2156 -1251.59 GPRESSAVG: 966800 609.521 -45.1504 -5.74074 -40.9983 618.008 -14.171 -25.4066 -26.0111 -1251.15 ENERGY: 966800 6363.5737 12085.8957 5117.8112 244.2949 -113316.9860 1224.5076 1.3502 0.0000 35181.0680 -53098.4847 308.2346 -88279.5528 -52915.2954 309.2816 -11994.7085 90.5802 454919.6705 -5.2877 -7.8723 SMD 966900 -10.9656 -10.2315 1.66781 0 0 -414.012 PRESSURE: 966900 -11650.9 -437.963 89.7473 -437.963 -12106.8 -144.32 85.4037 -151.269 -13807.2 GPRESSURE: 966900 757.341 -189.485 -131.62 -282.166 449.53 37.751 -22.8724 8.7779 -1409.08 PRESSAVG: 966900 636.362 20.61 54.0331 20.61 488.79 10.7628 48.6713 5.52562 -1221 GPRESSAVG: 966900 642.171 14.5776 43.1802 30.5283 499.319 7.92304 44.0696 8.64356 -1216.77 ENERGY: 966900 6343.9205 12207.4172 5118.9850 273.4306 -113640.8297 1339.8244 1.6643 0.0000 35316.5768 -53039.0108 309.4219 -88355.5876 -52854.9059 309.0317 -12521.6031 -67.4022 454438.6943 -31.9496 -25.0939 SMD 967000 -10.6047 -10.0907 1.35047 0 0 -392.033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 967000 -11972.1 -110.724 335.47 -110.724 -11889.8 -331.887 328.39 -327.865 -13672.6 GPRESSURE: 967000 312.889 107.909 218.84 -21.29 247.122 -163.953 229.514 -305.144 -1449.62 PRESSAVG: 967000 597.155 39.2785 135.112 39.2785 725.661 -19.9016 128.093 -22.0239 -1251.14 GPRESSAVG: 967000 592.44 39.9906 134.467 31.571 714.005 -24.4075 136.415 -21.1246 -1251.57 TIMING: 967000 CPU: 22468.9, 0.0231759/step Wall: 22468.9, 0.0231759/step, 32.4012 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 967000 6449.1315 12164.8350 5076.0847 238.5492 -113369.4687 1095.5729 1.7482 0.0000 35320.8069 -53022.7402 309.4589 -88343.5471 -52848.5127 310.5303 -12511.4960 -296.5359 455015.7529 23.8912 18.2920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 967000 WRITING COORDINATES TO DCD FILE AT STEP 967000 WRITING COORDINATES TO RESTART FILE AT STEP 967000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 967000 FINISHED WRITING RESTART VELOCITIES SMD 967100 -11.2357 -10.0384 1.57169 0 0 -407.473 PRESSURE: 967100 -11147.3 -37.9019 55.0526 -37.9019 -11583 -141.604 51.5364 -140.3 -13522 GPRESSURE: 967100 1103.87 255.589 -14.8967 310.316 636.204 -174.342 70.7068 -261.487 -1114.65 PRESSAVG: 967100 711.227 -23.6894 -10.3707 -23.6894 574.848 -1.20591 -12.8162 0.893445 -1231.37 GPRESSAVG: 967100 713.716 -25.8656 -6.31314 -19.6645 571.528 -3.44723 -8.40936 -0.925071 -1237.95 ENERGY: 967100 6316.8782 12265.8289 5087.9238 269.3541 -113473.0975 1300.3938 0.8561 0.0000 35264.3933 -52967.4694 308.9647 -88231.8627 -52775.4962 309.9891 -12084.0736 208.4746 454298.7187 18.2340 15.7655 SMD 967200 -11.3963 -10.0453 1.65708 0 0 -413.475 PRESSURE: 967200 -11660.3 -117.25 -69.5098 -117.25 -11677.6 -108.547 -69.5198 -118.712 -13398 GPRESSURE: 967200 605.675 250.908 -3.97008 137.557 561.128 45.494 -39.3675 218.049 -1288.97 PRESSAVG: 967200 796.451 -37.3221 16.9529 -37.3221 608.638 -66.3163 16.1184 -72.6279 -1362.17 GPRESSAVG: 967200 796.041 -41.4076 13.5183 -42.4134 605.168 -69.2487 8.36888 -69.347 -1355.27 ENERGY: 967200 6341.8891 12130.4239 5135.1578 249.7905 -113094.4229 1145.7473 1.5634 0.0000 35119.9773 -52969.8736 307.6994 -88089.8509 -52776.0267 308.9882 -12245.3080 -40.7231 454694.3991 14.3052 15.3137 SMD 967300 -10.7049 -10.6387 1.72993 0 0 -418.606 PRESSURE: 967300 -11349.6 -187.795 -91.8955 -187.795 -11593.2 -456.555 -82.7579 -470.655 -12993 GPRESSURE: 967300 709.551 116.633 30.6874 -59.6746 522.758 -201.322 34.0696 -229.81 -1141.79 PRESSAVG: 967300 681.468 -18.4749 64.3347 -18.4749 577.132 -83.1067 62.8556 -93.241 -1205.45 GPRESSAVG: 967300 675.442 -18.2213 59.4351 -26.1678 579.139 -77.4173 63.0993 -95.1951 -1216.25 ENERGY: 967300 6333.6933 12186.0202 5061.4722 264.4563 -112827.8893 806.0016 0.8773 0.0000 35291.6361 -52883.7323 309.2034 -88175.3684 -52696.2174 308.7120 -11978.6156 30.1719 455213.9716 17.7157 12.7783 SMD 967400 -11.0741 -10.1057 1.63849 0 0 -412.322 PRESSURE: 967400 -11089.2 -281.316 -84.3606 -281.316 -10948.9 -414.043 -87.0242 -422.399 -12712.8 GPRESSURE: 967400 972.724 -109.485 51.8464 -35.2393 934.046 -319.759 -52.9232 -248.366 -967.452 PRESSAVG: 967400 685.885 -62.9287 63.7808 -62.9287 565.203 -88.368 63.478 -96.9457 -1147.68 GPRESSAVG: 967400 693.409 -60.9628 66.8038 -55.3672 562.225 -83.2602 59.2071 -100.947 -1142.06 ENERGY: 967400 6464.1262 12193.9230 5096.9972 251.4142 -113293.0188 1326.7387 1.8970 0.0000 35076.6421 -52881.2805 307.3197 -87957.9226 -52692.5935 308.7083 -11583.6399 313.1060 455259.4468 34.4700 37.8589 SMD 967500 -11.0846 -10.381 1.6322 0 0 -411.955 PRESSURE: 967500 -11725.5 -267.906 -146.953 -267.906 -12042.5 -90.6783 -148.319 -105.478 -13439 GPRESSURE: 967500 288.659 -244.888 -104.021 -352.415 202.911 100.445 -155.996 -182.679 -1467.01 PRESSAVG: 967500 680.695 -72.638 -38.2443 -72.638 577.646 -95.8281 -38.0095 -108.319 -1348.37 GPRESSAVG: 967500 686.443 -69.0915 -30.8208 -72.3919 585.429 -105.501 -35.5113 -120.348 -1335.73 ENERGY: 967500 6425.1866 12092.4403 5067.9051 249.2630 -113147.1536 1032.3690 2.5169 0.0000 35452.3663 -52825.1064 310.6116 -88277.4727 -52639.8234 308.6184 -12402.3369 -325.1451 455833.6510 -30.0095 -21.2869 SMD 967600 -11.0706 -10.1183 1.53475 0 0 -405.254 PRESSURE: 967600 -11053.7 211.549 -111.419 211.549 -11390.4 -124.487 -115.06 -135.159 -13547.3 GPRESSURE: 967600 898.976 251.757 -33.1737 86.8327 609.914 -95.6186 -183.103 -144.976 -1444.34 PRESSAVG: 967600 782.135 25.8804 -9.87744 25.8804 612.792 -12.2967 -9.23653 -26.0719 -1394.87 GPRESSAVG: 967600 777.496 17.0222 -14.4807 19.1642 618.212 -7.97291 -11.6715 -21.2347 -1404.43 ENERGY: 967600 6382.1642 12347.8144 5083.5143 275.8431 -112975.9679 1060.1823 2.7390 0.0000 34973.9392 -52849.7714 306.4199 -87823.7106 -52667.3626 309.0235 -11997.1386 21.5178 456204.5572 0.0184 -2.9065 SMD 967700 -11.8629 -10.1724 1.18317 0 0 -380.895 PRESSURE: 967700 -11964.7 -156.686 -31.6254 -156.686 -11882.7 -26.8829 -38.949 -29.2261 -13985.9 GPRESSURE: 967700 849.468 -198.738 -51.1265 -194.819 441.922 43.7541 -94.5189 -99.8279 -1419.61 PRESSAVG: 967700 708.705 -121.254 93.4654 -121.254 644.544 -69.6007 87.3184 -76.2711 -1404.59 GPRESSAVG: 967700 701.273 -124.951 94.7145 -113.544 644.588 -72.34 88.843 -67.3806 -1404.11 ENERGY: 967700 6455.3145 12169.1877 5097.8903 246.9901 -113214.5412 1103.4715 2.8603 0.0000 35264.2214 -52874.6053 308.9632 -88138.8268 -52695.0593 309.2402 -12611.0961 -42.7393 455797.3507 -17.1138 -19.4150 SMD 967800 -11.6702 -10.3867 1.20034 0 0 -382.158 PRESSURE: 967800 -11317.5 -304.824 -81.0275 -304.824 -12325 -433.1 -90.1631 -441.882 -13758.3 GPRESSURE: 967800 941.628 -179.425 30.5345 -277.693 354.749 -228.411 -85.2808 -126.556 -1247.94 PRESSAVG: 967800 759.006 -43.1658 12.505 -43.1658 612.197 -47.1117 6.17564 -52.8523 -1325.56 GPRESSAVG: 967800 765.04 -38.7189 15.0058 -51.1661 601.671 -29.1206 6.33362 -45.8579 -1325.51 ENERGY: 967800 6457.0570 12243.1422 5150.9090 278.8481 -113399.0678 1212.7885 3.2242 0.0000 35189.6173 -52863.4816 308.3095 -88053.0989 -52685.7073 309.4958 -12466.9548 16.1464 454672.7819 15.2126 13.7344 SMD 967900 -11.0455 -10.4672 1.51571 0 0 -404.139 PRESSURE: 967900 -10918.6 -147.811 -130.384 -147.811 -12059.5 -84.2982 -142.184 -95.0665 -13563.9 GPRESSURE: 967900 690.864 16.8051 -24.4634 -14.7696 303.59 -31.8611 87.9198 131.474 -1448.85 PRESSAVG: 967900 806.417 -127.988 -35.4432 -127.988 644.294 -58.4881 -46.1194 -69.0416 -1386.62 GPRESSAVG: 967900 805.827 -123.664 -42.4492 -124.656 643.669 -66.11 -41.9167 -71.9668 -1397.32 ENERGY: 967900 6395.7422 12262.1204 5119.6550 250.8319 -113278.4933 1073.4796 3.1275 0.0000 35220.7088 -52952.8281 308.5819 -88173.5369 -52770.1787 309.6424 -12180.6511 -151.4667 455763.3667 21.3636 17.3923 SMD 968000 -11.1956 -10.7439 1.3013 0 0 -389.312 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 968000 -10722.5 -72.0182 -106.214 -72.0182 -11746.1 -256.053 -109.724 -264.149 -13579.8 GPRESSURE: 968000 930.491 -58.3534 132.307 127.731 468.31 -171.683 130.082 -183.966 -1557.04 PRESSAVG: 968000 861.632 -25.2271 -84.4506 -25.2271 542.005 -30.7726 -96.9901 -39.2093 -1352.41 GPRESSAVG: 968000 853.285 -18.2059 -75.9105 -16.4159 545.338 -43.7004 -93.9117 -43.1301 -1345.72 TIMING: 968000 CPU: 22492.1, 0.0231678/step Wall: 22492.1, 0.0231678/step, 32.3835 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 968000 6356.3161 12252.2361 5086.8597 246.4987 -113282.0059 1247.2875 2.8138 0.0000 35178.4454 -52911.5485 308.2117 -88089.9939 -52722.2027 309.6644 -12016.1428 -52.7479 455662.4322 17.0759 17.6339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 968000 WRITING COORDINATES TO DCD FILE AT STEP 968000 WRITING COORDINATES TO RESTART FILE AT STEP 968000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 968000 FINISHED WRITING RESTART VELOCITIES SMD 968100 -11.1097 -10.521 1.57276 0 0 -408.242 PRESSURE: 968100 -10513.8 166.737 10.2983 166.737 -11086.5 -155.834 13.7084 -163.583 -13211.5 GPRESSURE: 968100 1270.2 58.1704 190.319 78.8626 901.217 -4.7499 136.743 -43.3318 -908.248 PRESSAVG: 968100 759.694 6.69907 31.7223 6.69907 536.69 -94.5844 33.4812 -102.627 -1320.42 GPRESSAVG: 968100 766.021 1.58156 29.5306 -6.32529 536.541 -84.5615 32.4761 -105.629 -1308.95 ENERGY: 968100 6423.3317 12254.6474 5064.9642 233.5821 -113722.7939 1613.4339 1.5830 0.0000 35236.7697 -52894.4818 308.7227 -88131.2515 -52705.3317 309.5731 -11603.9129 421.0576 455074.7796 -8.0138 -2.1307 SMD 968200 -11.1554 -10.4264 1.20733 0 0 -382.922 PRESSURE: 968200 -11615.5 381.322 -125.43 381.322 -10929.1 -256.016 -127.805 -259.96 -13571.3 GPRESSURE: 968200 499.185 180.775 -267.96 409.962 887.559 -118.67 127.395 -18.7532 -1288.39 PRESSAVG: 968200 710.194 -50.7174 58.6249 -50.7174 569.442 42.4981 59.6047 33.4069 -1305.5 GPRESSAVG: 968200 707.695 -61.4287 54.9689 -42.6568 573.344 36.9824 53.1519 37.7638 -1313.42 ENERGY: 968200 6242.3742 12282.2526 5083.3594 254.7561 -113200.5515 1183.3324 1.5454 0.0000 35229.2148 -52923.7167 308.6565 -88152.9315 -52733.8835 309.4008 -12038.6266 32.7852 455888.9235 -8.6212 -10.7928 LDB: ============= START OF LOAD BALANCING ============== 22541.1 LDB: ============== END OF LOAD BALANCING =============== 22541.1 SMD 968300 -10.8662 -10.4919 1.09585 0 0 -375.246 PRESSURE: 968300 -11657.2 -196.634 -476.481 -196.634 -11614.5 -403.37 -476.347 -411.619 -13503 GPRESSURE: 968300 929.2 -45.8069 -304.078 19.1295 673.041 -329.397 -231.86 -243.752 -1046.5 PRESSAVG: 968300 665.242 69.0123 21.8453 69.0123 591.408 -34.444 18.8287 -41.9464 -1280.32 GPRESSAVG: 968300 676.146 71.4143 24.5819 72.5198 591.314 -26.4423 15.8843 -35.3272 -1275.85 ENERGY: 968300 6364.9918 12288.3820 5161.4980 244.4145 -113392.0195 1253.6096 1.6701 0.0000 35173.9681 -52903.4854 308.1724 -88077.4535 -52723.0329 309.1739 -12258.2266 185.2475 455344.3599 -7.8896 -2.7967 LDB: ============= START OF LOAD BALANCING ============== 22543.5 LDB: TIME 22543.5 LOAD: AVG 1.54078 MAX 1.60082 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25698 LDB: TIME 22543.5 LOAD: AVG 1.54078 MAX 1.60082 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25698 LDB: ============== END OF LOAD BALANCING =============== 22543.5 SMD 968400 -10.9873 -10.0789 1.0749 0 0 -373.859 PRESSURE: 968400 -11327.2 168.718 208.14 168.718 -12001.9 -122.584 204.234 -132.335 -13048.9 GPRESSURE: 968400 883.716 127.488 106.89 -24.6885 382.227 -19.079 271.797 -21.9061 -890.489 PRESSAVG: 968400 751.379 50.2787 90.2465 50.2787 480.65 18.2007 88.2226 12.6368 -1167.73 GPRESSAVG: 968400 743.29 59.2272 90.3291 58.7894 471.459 3.00422 95.1464 10.7148 -1173.69 ENERGY: 968400 6266.0510 12319.4438 5082.4211 238.6906 -113378.8811 1226.6518 3.0084 0.0000 35287.3155 -52955.2988 309.1655 -88242.6144 -52773.9838 308.4350 -12125.9967 125.1512 454694.2495 21.4322 13.6862 SMD 968500 -11.1605 -10.0288 1.26178 0 0 -386.913 PRESSURE: 968500 -11929.4 14.1426 86.8494 14.1426 -12203.6 -144.942 88.3157 -155.295 -13589.1 GPRESSURE: 968500 300.517 91.7562 218.899 52.6065 423.782 -67.116 78.2021 -231.871 -1192 PRESSAVG: 968500 659.767 50.8062 121.661 50.8062 467.38 -22.0406 124.834 -33.0324 -1187.49 GPRESSAVG: 968500 648.496 50.8458 119.874 40.6129 477.323 -10.1712 125.277 -36.472 -1196.33 ENERGY: 968500 6354.3962 12283.0516 5138.3611 245.8005 -113410.1705 1013.2870 2.8911 0.0000 35303.4626 -53068.9203 309.3070 -88372.3830 -52882.5797 309.0102 -12574.0299 -155.9016 454758.1631 -20.1137 -23.5035 SMD 968600 -10.8569 -10.5407 1.40388 0 0 -396.856 PRESSURE: 968600 -11797.8 -39.9622 -286.69 -39.9622 -11730.3 -28.2125 -292.943 -38.1301 -13721.6 GPRESSURE: 968600 445.971 13.3674 -39.7108 97.1151 374.985 133.738 -17.0216 25.3155 -1528.26 PRESSAVG: 968600 698.14 3.82513 -23.0893 3.82513 558.957 -89.4628 -30.377 -98.5075 -1206.92 GPRESSAVG: 968600 698.752 -2.70358 -18.0225 0.130201 560.474 -92.7315 -29.5502 -104.464 -1200.13 ENERGY: 968600 6411.9707 12243.5358 5077.3442 252.1422 -113487.9585 1151.2854 1.7415 0.0000 35234.7546 -53115.1841 308.7050 -88349.9387 -52933.3271 309.1377 -12416.5851 -235.7665 453928.7132 16.7252 19.6988 SMD 968700 -11.064 -10.6497 1.59615 0 0 -410.284 PRESSURE: 968700 -11630.9 52.9949 69.7771 52.9949 -11630.7 12.8636 57.3004 5.25266 -13024 GPRESSURE: 968700 313.154 267.65 14.6936 152.107 95.965 389.806 206.864 104.483 -1477.01 PRESSAVG: 968700 753.332 48.1773 -31.9856 48.1773 544.89 -2.90369 -41.1252 -13.5394 -1201.14 GPRESSAVG: 968700 769.545 52.1955 -41.1168 41.9808 536.327 2.81892 -36.3594 -5.59158 -1204.71 ENERGY: 968700 6280.7582 12099.6954 5086.2069 244.7050 -113125.7884 1046.2811 1.2484 0.0000 35253.7317 -53113.1617 308.8713 -88366.8935 -52919.0955 308.8219 -12095.1942 -355.9637 455141.4707 32.3612 33.7214 SMD 968800 -11.1437 -10.8753 1.39035 0 0 -396.055 PRESSURE: 968800 -11763.1 -283.6 48.3599 -283.6 -11585.9 -132.779 46.3384 -138.809 -13051.7 GPRESSURE: 968800 510.904 -96.0814 -71.8808 -166.638 343.005 -78.3686 -31.1754 -86.2281 -1271.98 PRESSAVG: 968800 686.122 160.286 77.725 160.286 511.905 30.2987 67.2306 26.6358 -1245.23 GPRESSAVG: 968800 676.642 150.253 82.6181 169.491 513.241 36.8334 54.2272 25.1788 -1238.81 ENERGY: 968800 6255.0412 12232.9624 5144.1966 254.1318 -113176.4045 1033.6685 0.7862 0.0000 35263.7044 -52991.9134 308.9586 -88255.6178 -52800.9752 308.3924 -12133.5552 -139.3579 455362.1918 -15.7358 -16.3091 SMD 968900 -10.8968 -10.4931 1.52304 0 0 -405.343 PRESSURE: 968900 -11931.9 230.361 117.808 230.361 -12113.3 425.154 107.138 427.104 -13155.1 GPRESSURE: 968900 669.923 199.707 205.006 117.921 321.662 348.177 262.269 256.071 -1092.33 PRESSAVG: 968900 662.917 -4.83795 -19.0047 -4.83795 464.522 34.4478 -24.8458 34.5696 -1120.72 GPRESSAVG: 968900 666.601 -0.00179799 -17.5208 -7.29995 479.807 21.6905 -26.5353 41.142 -1123.83 ENERGY: 968900 6386.4028 12205.4386 5110.6464 253.1196 -113223.1575 1142.3780 0.6965 0.0000 35147.3848 -52977.0908 307.9395 -88124.4756 -52788.9176 308.7321 -12400.0809 -33.5815 455528.9471 2.2403 7.5249 SMD 969000 -10.8366 -10.5453 1.8194 0 0 -426.003 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 969000 -12231.7 -39.7191 -7.62275 -39.7191 -11713.2 113.424 -12.5924 106.461 -12985.4 GPRESSURE: 969000 462.462 -182.089 142.673 -229.892 523.153 98.8949 3.85032 230.68 -1022.81 PRESSAVG: 969000 572.878 -123.411 -10.6767 -123.411 455.624 39.1355 -17.6808 35.088 -1021.32 GPRESSAVG: 969000 583.055 -128.317 -7.54461 -122.722 447.283 36.8583 -0.0915396 22.8895 -1026.38 TIMING: 969000 CPU: 22515.3, 0.023164/step Wall: 22515.3, 0.023164/step, 32.3718 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 969000 6429.6512 12244.4851 5057.8697 251.8151 -113420.4419 1132.9992 1.1366 0.0000 35323.7511 -52978.7338 309.4847 -88302.4849 -52796.8890 308.6205 -12310.1043 -12.3999 455499.3550 2.3936 1.3187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 969000 WRITING COORDINATES TO DCD FILE AT STEP 969000 WRITING COORDINATES TO RESTART FILE AT STEP 969000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 969000 FINISHED WRITING RESTART VELOCITIES SMD 969100 -11.0498 -10.5127 1.54945 0 0 -407.317 PRESSURE: 969100 -12129.2 -218.724 187.75 -218.724 -11775 -4.11021 183.66 -5.23604 -13476.5 GPRESSURE: 969100 514.653 -99.0151 121.822 24.7404 611.231 -8.61988 185.984 34.7543 -1039.01 PRESSAVG: 969100 661.643 -5.18673 -48.9532 -5.18673 447.54 -22.5907 -55.0965 -26.9721 -1196.17 GPRESSAVG: 969100 645.898 -5.17157 -45.3553 -7.2355 435.738 -10.7563 -61.4493 -23.7945 -1188.52 ENERGY: 969100 6414.7570 12398.3139 5046.6182 251.6699 -113283.9929 1189.3697 1.9413 0.0000 34918.4980 -53062.8251 305.9342 -87981.3230 -52882.0462 309.0945 -12460.2408 28.9569 454892.3232 -28.9963 -35.6294 SMD 969200 -10.7496 -10.2737 1.63282 0 0 -413.179 PRESSURE: 969200 -11870.5 -303.888 -43.4384 -303.888 -11652.7 390.45 -61.0388 395.472 -13622.3 GPRESSURE: 969200 476.699 -290.945 -125.704 -201.8 538.413 225.884 -115.1 197.255 -1136.56 PRESSAVG: 969200 590.973 -161.471 27.6232 -161.471 520.494 -16.1163 17.8854 -13.922 -1160.08 GPRESSAVG: 969200 591.24 -152.214 19.2255 -162.727 517.96 -19.436 14.2191 -11.6642 -1156.34 ENERGY: 969200 6297.3041 12233.0012 5088.9198 230.0270 -113259.2843 854.0634 2.3811 0.0000 35436.1423 -53117.4454 310.4694 -88553.5877 -52932.2374 308.8840 -12381.8455 -40.4823 455655.4334 -16.2049 -15.7135 SMD 969300 -11.3608 -10.3189 1.41785 0 0 -398.313 PRESSURE: 969300 -11717.6 -182.61 10.416 -182.61 -11645.5 -90.0171 -11.1077 -87.1793 -13677.1 GPRESSURE: 969300 382.165 -256.541 31.8159 -186.415 320.398 -179.691 -40.6293 -215.963 -1894.19 PRESSAVG: 969300 712.023 -60.8468 76.6471 -60.8468 499.751 26.9223 54.4098 32.0271 -1069.26 GPRESSAVG: 969300 718.737 -60.7582 67.346 -55.4076 508.958 21.7294 62.855 29.7641 -1086.33 ENERGY: 969300 6434.7168 12410.1448 5029.1947 243.0815 -113188.8779 1073.6491 3.3981 0.0000 34909.5349 -53085.1580 305.8556 -87994.6929 -52904.5255 309.0421 -12346.7574 -397.2083 455776.9832 47.5035 47.1219 SMD 969400 -11.2868 -10.2723 1.4878 0 0 -403.242 PRESSURE: 969400 -11792.1 2.61734 -257.475 2.61734 -11767.3 159.383 -284.851 156.238 -12572.4 GPRESSURE: 969400 527.883 -84.2739 -202.441 4.58456 566.864 69.9899 -54.9272 163.874 -767.204 PRESSAVG: 969400 650.538 -45.7247 -8.83202 -45.7247 560.353 -32.1312 -31.061 -33.8551 -1085.77 GPRESSAVG: 969400 646.025 -48.9956 11.186 -46.5515 566.013 -30.9459 -37.2236 -34.2983 -1079.33 ENERGY: 969400 6320.5623 12245.9477 5064.1624 240.6554 -113239.6356 966.7772 4.8735 0.0000 35241.6609 -53154.9964 308.7655 -88396.6573 -52967.5446 308.7871 -12043.9619 109.1810 455125.7964 41.7062 44.2359 SMD 969500 -11.0657 -10.5083 1.41931 0 0 -398.553 PRESSURE: 969500 -11634.8 -215.769 27.1857 -215.769 -10877 -300.675 8.33701 -305.736 -12288.5 GPRESSURE: 969500 801.052 -266.85 107.995 -139.955 1158.31 -53.4073 144.277 -103.162 -431.972 PRESSAVG: 969500 498.932 -75.6009 51.0851 -75.6009 489.154 -19.0478 24.394 -22.2186 -1072.12 GPRESSAVG: 969500 504.964 -75.9989 38.4966 -75.9518 475.567 -20.464 28.163 -12.2361 -1061 ENERGY: 969500 6366.5686 12301.7255 5064.4189 245.9760 -113509.1150 1230.6144 2.9214 0.0000 35085.6451 -53211.2451 307.3986 -88296.8902 -53026.2859 308.4959 -11600.1101 509.1294 455069.8623 -28.0128 -26.8240 SMD 969600 -11.1308 -10.6926 1.31908 0 0 -391.659 PRESSURE: 969600 -11856.5 -184.937 -258.863 -184.937 -11169.9 -223.821 -253.671 -233.568 -12846.4 GPRESSURE: 969600 634.419 -272.996 -231.902 -10.1268 779.948 -21.6278 -119.196 -92.4465 -1030.08 PRESSAVG: 969600 558.624 -58.7548 60.99 -58.7548 549.123 -35.8363 55.7087 -46.4307 -1149.99 GPRESSAVG: 969600 553.973 -52.2609 62.4391 -55.0663 553.787 -35.1137 53.1517 -55.0798 -1156.79 ENERGY: 969600 6336.3973 12255.1660 5042.6842 265.3887 -113090.0669 1026.5802 2.0725 0.0000 34965.0227 -53196.7553 306.3418 -88161.7780 -53008.8863 307.9223 -11957.5760 128.0943 456795.2412 -14.0800 -16.3438 SMD 969700 -10.8743 -10.2873 1.65847 0 0 -415.308 PRESSURE: 969700 -12206.6 -102.451 -152.354 -102.451 -11802.1 -172.903 -154.734 -186.765 -13566.4 GPRESSURE: 969700 225.457 -32.9136 -231.071 -116.708 298.888 -91.2031 -205.933 -176.787 -1393.66 PRESSAVG: 969700 524.338 7.27388 50.2011 7.27388 604.752 6.01581 53.4426 -6.2056 -1132.87 GPRESSAVG: 969700 525.327 6.89664 56.4367 0.0907944 611.662 -4.50109 49.1104 3.38142 -1138.03 ENERGY: 969700 6368.5422 12324.1348 5069.6984 252.6435 -113156.5746 921.3638 3.7182 0.0000 34992.7451 -53223.7287 306.5847 -88216.4738 -53035.7192 307.6835 -12525.0247 -289.7728 456210.2580 -1.2589 -0.3473 SMD 969800 -11.1046 -10.757 0.712509 0 0 -349.654 PRESSURE: 969800 -12103.7 -262.392 278.09 -262.392 -11114.3 177.162 276.129 159.059 -13292.1 GPRESSURE: 969800 483.225 -67.4668 118.644 -97.5091 826.367 178.842 175.539 147.618 -1303.62 PRESSAVG: 969800 594.462 -10.1763 89.891 -10.1763 745.13 41.5552 84.5878 27.968 -1290.16 GPRESSAVG: 969800 595.078 -12.7971 87.646 -4.56661 747.466 48.873 85.4215 16.6216 -1291.27 ENERGY: 969800 6395.1330 12345.8493 5078.1281 262.9029 -113498.1701 1185.0163 2.7571 0.0000 35060.8578 -53167.5256 307.1814 -88228.3835 -52984.9064 308.1528 -12170.0347 1.9909 455398.1360 16.4768 17.0903 SMD 969900 -11.3721 -10.6456 1.32667 0 0 -392.395 PRESSURE: 969900 -11321.3 191.83 42.6594 191.83 -11033.5 -68.2421 36.7249 -72.8015 -12778.2 GPRESSURE: 969900 1134.2 238.205 94.226 52.1095 1095.87 33.2523 25.6633 -93.0402 -611.721 PRESSAVG: 969900 590.066 -9.67549 103.487 -9.67549 674.837 -65.1911 98.5095 -81.4111 -1267.75 GPRESSAVG: 969900 598.269 -10.3151 100.046 -9.92571 658.381 -55.3525 100.126 -82.9023 -1256.21 ENERGY: 969900 6327.3264 12235.7746 5064.7568 238.8965 -113527.3687 1345.3957 2.2248 0.0000 35290.7736 -53022.2203 309.1958 -88312.9939 -52846.3505 309.1828 -11710.9956 539.4486 454659.0131 -0.9479 0.1479 SMDTITLE: TS CURRENT_POSITION FORCE SMD 970000 -11.4638 -10.4239 0.728107 0 0 -350.876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 970000 -11616.4 -156.3 -375.539 -156.3 -11755.9 98.1237 -380.797 93.2388 -13614.5 GPRESSURE: 970000 639.175 -138.452 -214.476 -128.341 520.166 154.998 -245.801 19.1978 -1379.26 PRESSAVG: 970000 603.781 -38.6858 117.601 -38.6858 643.425 12.0211 112.198 11.1015 -1264.41 GPRESSAVG: 970000 597.345 -44.7316 119.693 -41.396 655.92 5.68047 106.896 9.60904 -1265.56 TIMING: 970000 CPU: 22538.5, 0.0231967/step Wall: 22538.5, 0.0231967/step, 32.4109 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970000 6405.4202 12103.7877 5034.6822 250.9333 -113129.5888 1130.1145 2.2051 0.0000 35084.2528 -53118.1930 307.3864 -88202.4458 -52930.9584 308.1710 -12328.9399 -73.3056 455759.4880 -5.7357 -4.0993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 970000 WRITING COORDINATES TO DCD FILE AT STEP 970000 WRITING COORDINATES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART VELOCITIES SMD 970100 -11.7434 -10.5751 1.43059 0 0 -399.754 PRESSURE: 970100 -11232 -59.8835 -252.548 -59.8835 -11159.6 238.471 -256.469 231.401 -13036.7 GPRESSURE: 970100 1023.81 213.301 -23.0788 10.7239 1129.94 135.216 -56.298 -19.1181 -1029.98 PRESSAVG: 970100 726.538 -53.7218 -5.09974 -53.7218 620.633 71.5259 -9.15355 68.6381 -1363.27 GPRESSAVG: 970100 728.903 -56.8944 -8.686 -50.8654 618.255 68.0986 0.76704 75.176 -1366.09 ENERGY: 970100 6302.0389 12364.3423 5061.6425 245.2841 -113613.9722 1315.1023 2.1408 0.0000 35116.4241 -53206.9972 307.6683 -88323.4213 -53012.6371 308.7069 -11809.4277 374.5909 454989.3396 -5.3669 -6.3104 SMD 970200 -11.2867 -10.4121 0.874874 0 0 -361.213 PRESSURE: 970200 -12065.2 -367.005 241.615 -367.005 -11942 -58.1303 245.009 -72.5414 -13170 GPRESSURE: 970200 280.459 -161.465 251.596 -148.341 365.29 -105.885 143.319 -94.853 -1153.94 PRESSAVG: 970200 625.959 -18.0001 137.988 -18.0001 650.655 31.3246 138.42 18.4427 -1157.92 GPRESSAVG: 970200 621.499 -8.85792 133.65 -12.8237 652.848 39.8157 139.252 21.1527 -1166.66 ENERGY: 970200 6405.4091 12180.3715 5030.5953 252.3912 -113169.5336 946.7167 1.2238 0.0000 35188.2408 -53164.5852 308.2975 -88352.8260 -52972.4185 307.9247 -12392.4130 -169.3988 455510.5932 39.5665 35.8966 SMD 970300 -10.7908 -10.5017 1.36905 0 0 -395.617 PRESSURE: 970300 -12111.9 -403.616 -30.5745 -403.616 -11367.8 284.975 -33.8831 267.901 -13210.2 GPRESSURE: 970300 401.658 -294.229 -148.79 -276.814 691.427 290.707 99.2437 196.92 -1162.8 PRESSAVG: 970300 526.3 -85.5392 94.0346 -85.5392 657.408 103.588 96.21 88.8141 -1233.38 GPRESSAVG: 970300 529.207 -84.0333 89.891 -96.5494 653.809 94.0931 89.9558 94.4878 -1236.16 ENERGY: 970300 6361.0411 12168.5848 5059.7508 240.1972 -113042.2719 1022.0562 1.7098 0.0000 35165.7044 -53023.2276 308.1000 -88188.9320 -52840.5235 307.8764 -12229.9710 -23.2391 456204.6421 -16.5568 -17.7150 SMD 970400 -11.0183 -10.559 1.03712 0 0 -372.624 PRESSURE: 970400 -11276.6 -106.694 10.1567 -106.694 -10832.5 194.086 3.16182 181.815 -13003.2 GPRESSURE: 970400 1026.75 -26.3934 -42.0518 92.4685 1159.66 283.19 -1.93696 155.87 -769.955 PRESSAVG: 970400 572.937 -49.717 46.2529 -49.717 775.84 69.967 41.4154 56.8532 -1327.46 GPRESSAVG: 970400 570.77 -58.8941 43.5929 -32.0331 772.265 80.3945 34.5736 53.466 -1317.99 ENERGY: 970400 6363.5116 12221.3695 5043.3371 260.6128 -113470.5811 1383.2951 2.1064 0.0000 35324.5354 -52871.8132 309.4916 -88196.3486 -52682.1490 307.8118 -11704.0885 472.1526 454441.1268 7.1058 8.3486 SMD 970500 -11.4303 -11.0716 1.14408 0 0 -380.125 PRESSURE: 970500 -11889.5 -223.198 135.34 -223.198 -11804.4 277.798 140.532 265.29 -14072.1 GPRESSURE: 970500 269.024 -69.2635 200.796 -172.148 26.6238 252.354 225.052 139.181 -2047.77 PRESSAVG: 970500 583.299 -44.737 70.653 -44.737 779.883 124.172 74.1993 109.842 -1330.4 GPRESSAVG: 970500 586.306 -37.8725 75.4283 -45.6223 771.008 124.607 89.9795 101.022 -1327.3 ENERGY: 970500 6471.0437 12238.6836 5043.0582 260.0501 -112814.9517 827.0642 1.7696 0.0000 35143.2492 -52830.0331 307.9033 -87973.2822 -52644.0675 308.6123 -12588.6814 -584.0412 456455.9782 10.9262 10.0050 SMD 970600 -10.9391 -10.5163 1.70829 0 0 -419.395 PRESSURE: 970600 -11448.8 -283.86 3.04773 -283.86 -11560.5 -334.265 5.59771 -346.615 -13443 GPRESSURE: 970600 809.346 -73.7955 168.989 -160.539 251.129 -211.445 18.0112 -242.218 -1585.07 PRESSAVG: 970600 625.69 -41.8286 119.62 -41.8286 584.247 12.8295 125.626 -2.01594 -1236.65 GPRESSAVG: 970600 630.605 -42.3654 128.154 -42.9424 596.909 14.4003 111.519 3.88684 -1237.26 ENERGY: 970600 6308.1841 12320.8027 5043.6070 262.5329 -113086.9716 1048.5089 3.1825 0.0000 35283.9230 -52816.2305 309.1358 -88100.1535 -52630.6644 309.2094 -12150.7957 -174.8637 456529.5252 -8.9047 -3.2494 SMD 970700 -11.1653 -10.7503 1.18476 0 0 -383.09 PRESSURE: 970700 -11693.2 -527.557 106.409 -527.557 -11326.5 68.6993 105.024 54.0026 -13749 GPRESSURE: 970700 762.495 -113.399 55.4535 -175.681 721.6 266.344 114.574 82.0042 -1528.45 PRESSAVG: 970700 745.175 -25.0476 50.5632 -25.0476 491.105 -132.044 52.1748 -147.395 -1233.4 GPRESSAVG: 970700 738.37 -27.4648 41.2887 -30.0575 503.686 -138.05 58.3461 -140.636 -1232.81 ENERGY: 970700 6318.1240 12320.5892 5044.8200 253.2391 -113436.9231 1297.1902 2.3065 0.0000 35368.1924 -52832.4617 309.8741 -88200.6541 -52646.7276 309.8408 -12256.2699 -14.7852 456233.1895 0.9612 3.0817 SMD 970800 -11.2319 -10.6094 1.30646 0 0 -391.615 PRESSURE: 970800 -12515.8 28.1438 287.457 28.1438 -12148.2 4.95023 286.773 -5.8096 -13120.8 GPRESSURE: 970800 111.044 93.5991 262.323 81.4304 -12.0333 141.536 250.01 25.888 -1329.8 PRESSAVG: 970800 602.583 37.2816 25.0364 37.2816 536.265 68.4977 26.0021 56.5504 -1207.32 GPRESSAVG: 970800 604.86 35.3886 30.935 34.98 529.133 65.957 33.8577 54.4242 -1209.23 ENERGY: 970800 6361.8462 12368.2389 5071.9404 251.8245 -112839.9849 744.7193 0.9467 0.0000 35222.6032 -52817.8658 308.5985 -88040.4690 -52628.4366 309.5544 -12594.9161 -410.2641 456899.5292 -22.8239 -25.0801 SMD 970900 -11.1763 -10.6762 1.1644 0 0 -381.815 PRESSURE: 970900 -11071.8 461.182 184.568 461.182 -11743.3 -16.055 173.809 -27.0184 -12866.8 GPRESSURE: 970900 1309.57 -82.7587 116.771 111.813 670.94 70.8455 123.066 -114.999 -926.957 PRESSAVG: 970900 659.721 59.2352 59.3848 59.2352 537.523 48.1845 53.5849 34.1082 -1139.67 GPRESSAVG: 970900 662.122 60.2985 52.5364 48.3802 531.041 48.6677 57.2105 34.144 -1146.66 ENERGY: 970900 6410.2355 12361.7551 5067.5488 256.5864 -113285.8196 1184.7566 1.1723 0.0000 35282.6515 -52721.1134 309.1246 -88003.7649 -52541.8126 309.6387 -11893.9622 351.1838 454945.5373 19.1921 15.5023 SMD 971000 -11.3403 -10.3156 1.01071 0 0 -371.206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 971000 -12119.3 376.684 14.6098 376.684 -11787.7 459.815 11.6806 439.41 -13731.5 GPRESSURE: 971000 408.64 150.816 151.381 26.3657 486.898 295.19 96.3506 207.529 -1492.9 PRESSAVG: 971000 700.529 10.163 22.3496 10.163 448.565 110.491 14.677 95.0153 -1130.26 GPRESSAVG: 971000 697.345 12.5264 25.5135 7.87049 453.128 114.684 -0.614212 75.8889 -1129.6 TIMING: 971000 CPU: 22561.7, 0.0231958/step Wall: 22561.7, 0.0231958/step, 32.4032 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 971000 6384.2143 12356.1655 5086.2807 238.3699 -113097.5009 837.5261 1.4926 0.0000 35345.6240 -52847.8278 309.6764 -88193.4518 -52661.5309 309.7242 -12546.1739 -199.1199 456362.9132 6.2778 6.9570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 971000 WRITING COORDINATES TO DCD FILE AT STEP 971000 WRITING COORDINATES TO RESTART FILE AT STEP 971000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 971000 FINISHED WRITING RESTART VELOCITIES SMD 971100 -11.0507 -10.5315 1.27667 0 0 -389.754 PRESSURE: 971100 -11538 36.511 -243.028 36.511 -10682.5 579.966 -246.714 562.915 -13296 GPRESSURE: 971100 914.472 0.159282 -86.0085 -76.2547 1195.76 435.914 -55.475 251.86 -1113.73 PRESSAVG: 971100 590.899 -23.9231 -33.2725 -23.9231 581.069 130.46 -32.7952 111.211 -1155.01 GPRESSAVG: 971100 580.575 -20.6786 -35.7669 0.105906 580.848 125.817 -26.2145 114.445 -1152.16 ENERGY: 971100 6349.3268 12204.8444 5075.9127 237.1534 -113336.1340 1200.1932 1.8592 0.0000 35447.0404 -52819.8039 310.5649 -88266.8444 -52632.8529 309.7589 -11838.8483 332.1649 454640.6227 5.6534 3.0881 SMD 971200 -11.3277 -10.6567 1.3708 0 0 -396.364 PRESSURE: 971200 -11654.3 -52.6378 248.832 -52.6378 -11630.1 407.477 249.326 396.713 -13807 GPRESSURE: 971200 629.319 -75.6367 308.405 -106.11 345.013 229.837 -41.4273 168.381 -1554.28 PRESSAVG: 971200 677.341 -60.7349 -21.9276 -60.7349 583.957 135.684 -20.3601 122.764 -1182.32 GPRESSAVG: 971200 682.04 -61.629 -16.7026 -75.2295 578.996 134.625 -29.3682 137.766 -1172.82 ENERGY: 971200 6405.8739 12347.1520 5133.7148 247.3025 -113044.5538 926.6958 1.5474 0.0000 35196.5433 -52785.7240 308.3702 -87982.2673 -52604.9767 309.5166 -12363.7974 -193.3161 455777.2698 26.3261 29.4042 SMD 971300 -11.2486 -10.5008 1.49495 0 0 -405.059 PRESSURE: 971300 -11834.6 122.267 5.12923 122.267 -11629.3 329.466 11.1071 310.206 -13522.6 GPRESSURE: 971300 657.512 -60.9255 191.875 -42.2983 731.567 36.0103 -31.6521 -41.3179 -1144.55 PRESSAVG: 971300 681.639 -59.9027 -132.424 -59.9027 566.11 135.089 -126.067 119.702 -1343.93 GPRESSAVG: 971300 686.098 -54.0842 -131.971 -65.6193 572.691 141.13 -114.507 116.445 -1347.41 ENERGY: 971300 6441.0219 12214.8116 5155.4808 259.6275 -113604.0440 1494.7348 1.9849 0.0000 35254.0615 -52782.3211 308.8742 -88036.3826 -52607.1174 309.6127 -12328.8410 81.5097 454844.2512 -32.0604 -29.5403 SMD 971400 -10.8406 -10.4522 1.3426 0 0 -394.543 PRESSURE: 971400 -11119.6 226.703 1.78416 226.703 -11319.2 336.016 1.73981 308.374 -12945.9 GPRESSURE: 971400 1128.71 134.944 30.2141 213.312 956.464 -35.0766 31.5675 102.956 -754.634 PRESSAVG: 971400 580.579 51.245 -29.26 51.245 629.376 152.212 -30.2697 132.328 -1254.25 GPRESSAVG: 971400 578.528 43.9862 -29.0966 58.1572 630.315 145.4 -26.0871 116.79 -1260.8 ENERGY: 971400 6316.1245 12113.8235 5108.3984 238.9204 -113406.2869 1360.0752 3.6541 0.0000 35437.8046 -52827.4861 310.4840 -88265.2907 -52639.8123 309.4676 -11794.9248 443.5125 454218.1376 -14.7664 -17.3188 SMD 971500 -11.089 -10.5574 1.27064 0 0 -389.613 PRESSURE: 971500 -12440.1 5.07634 215.821 5.07634 -11564.8 -1.62786 220.147 -13.2118 -13180.7 GPRESSURE: 971500 -39.4216 -83.5564 231.791 -25.1193 501.665 -52.1386 161.844 189.366 -1154.75 PRESSAVG: 971500 654.638 39.0953 17.3806 39.0953 627.825 -26.0647 22.1039 -43.8177 -1179.42 GPRESSAVG: 971500 654.541 34.4111 17.8079 35.9425 620.089 -23.2799 15.9613 -33.199 -1176.31 ENERGY: 971500 6372.6075 12284.5906 5021.8075 255.4346 -113119.1112 1024.6602 2.0130 0.0000 35268.3065 -52889.6912 308.9990 -88157.9977 -52700.2302 309.5047 -12395.2116 -230.8352 454897.9394 34.3459 32.7731 SMD 971600 -10.822 -10.3426 1.28399 0 0 -390.611 PRESSURE: 971600 -11403.3 14.4423 -4.23724 14.4423 -11368.5 94.0265 7.50189 75.5214 -13218 GPRESSURE: 971600 942.829 5.57374 64.7041 -91.5112 862.73 91.705 145.114 145.788 -912.063 PRESSAVG: 971600 614.684 -5.6922 -12.9814 -5.6922 618.534 41.5828 -1.77764 25.7129 -1203.54 GPRESSAVG: 971600 611.71 -5.27989 -16.9757 -1.0835 630.538 38.2054 -4.83409 31.9033 -1204.69 ENERGY: 971600 6272.4009 12276.3311 5077.2584 246.8340 -113562.3636 1380.1663 1.6032 0.0000 35381.4468 -52926.3230 309.9902 -88307.7698 -52735.7517 309.5209 -11996.6013 297.8320 454406.5218 9.8933 12.5182 SMD 971700 -11.1628 -10.4653 1.49405 0 0 -405.274 PRESSURE: 971700 -10813.9 -231.422 95.4762 -231.422 -11472 266.22 104.206 254.115 -13514.4 GPRESSURE: 971700 987.748 -51.0421 42.3402 -198.993 735.37 229.092 26.1918 156.321 -1098.32 PRESSAVG: 971700 688.769 124.327 32.8533 124.327 526.33 124.207 43.6177 107.185 -1210.62 GPRESSAVG: 971700 695.767 131.032 37.4873 119.667 519.896 129.454 37.1099 102.875 -1216.52 ENERGY: 971700 6331.2415 12277.1232 5042.7147 261.4008 -113501.3401 1398.5518 1.8097 0.0000 35226.8106 -52961.6878 308.6354 -88188.4984 -52775.4160 308.7992 -11933.4379 208.2674 455303.9171 1.4942 -0.2860 SMD 971800 -11.2729 -10.5048 0.787406 0 0 -356.247 PRESSURE: 971800 -11529.3 169.365 -113.986 169.365 -11836.8 300.412 -102.081 296.446 -13838.7 GPRESSURE: 971800 284.646 233.397 32.2011 195.256 148.894 223.989 9.61765 340.868 -1478.8 PRESSAVG: 971800 566.447 1.31282 -86.6535 1.31282 615.023 135.897 -73.5925 124.165 -1174.78 GPRESSAVG: 971800 565.774 -0.557103 -84.5983 -0.337653 614.799 130.481 -65.7034 130.291 -1176.3 ENERGY: 971800 6472.7634 12254.9955 5099.7960 242.0542 -113428.5183 1277.9271 0.9700 0.0000 35009.4762 -53070.5359 306.7313 -88080.0121 -52885.2266 309.0981 -12401.5962 -348.4193 456362.6332 2.2293 1.4241 SMD 971900 -10.9187 -10.4861 1.61938 0 0 -414.121 PRESSURE: 971900 -11518.7 125.217 -49.2355 125.217 -10759.5 257.931 -38.9946 239.267 -13506.7 GPRESSURE: 971900 753.226 106.003 69.359 171.983 1077.81 98.5074 -27.5779 222.764 -1518.43 PRESSAVG: 971900 620.738 77.0453 49.5893 77.0453 647.527 137.148 63.9438 125.977 -1262.89 GPRESSAVG: 971900 628.044 76.0343 45.2196 73.7115 640.554 146.627 62.2756 116.647 -1253.95 ENERGY: 971900 6302.6970 12249.5614 5051.8943 256.7971 -113517.6662 1283.9321 1.4941 0.0000 35261.5793 -53109.7109 308.9400 -88371.2902 -52919.2906 308.5449 -11928.2948 104.2008 454840.9827 1.7907 4.8831 SMD 972000 -11.3408 -10.3615 1.4869 0 0 -404.986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 972000 -11535 -11.3335 -69.8331 -11.3335 -11690.8 195.183 -59.851 182.321 -12909 GPRESSURE: 972000 846.603 138.598 -151.366 108.653 623.722 227.31 -195.619 267.421 -951.767 PRESSAVG: 972000 530.064 122.662 32.9771 122.662 568.688 90.1982 39.0543 74.358 -1210.2 GPRESSAVG: 972000 535.563 123.851 36.7376 133.071 575.831 85.2898 32.4048 86.2991 -1212.21 TIMING: 972000 CPU: 22584.8, 0.0231848/step Wall: 22584.8, 0.0231848/step, 32.3814 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 972000 6347.7959 12392.4588 5020.5751 244.0620 -113611.6926 1198.1513 2.4402 0.0000 35330.7823 -53075.4270 309.5463 -88406.2093 -52888.0495 309.1423 -12044.9210 172.8526 454318.2069 -37.1500 -33.6042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 972000 WRITING COORDINATES TO DCD FILE AT STEP 972000 WRITING COORDINATES TO RESTART FILE AT STEP 972000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 972000 FINISHED WRITING RESTART VELOCITIES SMD 972100 -10.9458 -10.255 1.17264 0 0 -383.221 PRESSURE: 972100 -12581 235.778 148.022 235.778 -11904.4 37.8184 159.539 30.036 -13145.2 GPRESSURE: 972100 152.053 145.46 -111.753 148.705 154.696 23.2729 76.8764 -22.7861 -1126.18 PRESSAVG: 972100 530.103 145.623 47.4721 145.623 589.383 -74.7568 56.6489 -86.3846 -1083.62 GPRESSAVG: 972100 530.846 144.415 52.2057 149.803 588.071 -72.8404 67.0014 -98.1869 -1079.51 ENERGY: 972100 6407.2068 12193.4040 5103.0176 239.6394 -113234.4335 1001.1762 1.3546 0.0000 35159.7874 -53128.8474 308.0482 -88288.6349 -52951.0577 308.6644 -12543.5511 -273.1437 455547.2801 11.9543 13.1353 SMD 972200 -10.837 -10.2438 1.50932 0 0 -406.683 PRESSURE: 972200 -12372.1 389.759 107.546 389.759 -11958.2 145.729 121.083 139.992 -13447.7 GPRESSURE: 972200 387.381 307.916 6.56994 292.839 377.594 183.798 111.203 312.634 -1354.03 PRESSAVG: 972200 494.906 189.976 31.1628 189.976 707.033 -54.1646 41.0167 -61.539 -1178.91 GPRESSAVG: 972200 487.067 185.471 21.9069 176.291 706.193 -56.476 40.7901 -59.7691 -1181.99 ENERGY: 972200 6352.6945 12307.3724 5054.8001 235.7311 -113326.1687 831.1774 0.8773 0.0000 35319.8005 -53223.7155 309.4501 -88543.5160 -53036.3022 309.4078 -12592.6612 -196.3511 455255.6758 7.6772 3.7584 LDB: ============= START OF LOAD BALANCING ============== 22633.9 LDB: ============== END OF LOAD BALANCING =============== 22633.9 SMD 972300 -11.2641 -10.5566 1.16756 0 0 -383.007 PRESSURE: 972300 -11680.1 123.178 170.301 123.178 -11454.1 -188.655 186.021 -189.974 -13363.5 GPRESSURE: 972300 758.233 121.034 52.3129 -17.8566 715.278 96.8679 254.408 135.539 -1372.6 PRESSAVG: 972300 529.127 7.97968 -16.9897 7.97968 676.814 -87.3422 0.15688 -89.3765 -1178.75 GPRESSAVG: 972300 521.061 19.5014 -15.6888 11.3822 673.544 -89.5001 -0.639413 -80.5333 -1183.93 ENERGY: 972300 6371.5833 12313.5465 5036.1964 279.1732 -113576.8156 1234.3149 1.1474 0.0000 35150.7843 -53190.0695 307.9693 -88340.8538 -53004.8941 309.2946 -12165.9113 33.6356 454772.8669 9.0651 3.5573 LDB: ============= START OF LOAD BALANCING ============== 22636.2 LDB: TIME 22636.2 LOAD: AVG 1.54981 MAX 1.61848 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26663 LDB: TIME 22636.2 LOAD: AVG 1.54981 MAX 1.61848 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26663 LDB: ============== END OF LOAD BALANCING =============== 22636.2 SMD 972400 -11.4097 -10.345 1.83727 0 0 -429.607 PRESSURE: 972400 -11863.7 206.35 388.146 206.35 -11650.8 -308.273 400.01 -305.291 -13458.6 GPRESSURE: 972400 532.757 181.364 251.872 152.04 510.746 -168.916 135.437 -175.477 -1418.89 PRESSAVG: 972400 637.932 105.47 -86.7238 105.47 651.882 -30.1832 -75.268 -28.4403 -1349.35 GPRESSAVG: 972400 638.084 92.011 -84.0393 109.581 655.98 -33.878 -82.3394 -32.1481 -1345.42 ENERGY: 972400 6275.7559 12297.3506 5000.0187 254.7449 -113547.3541 1180.1448 0.8409 0.0000 35256.1661 -53282.3322 308.8926 -88538.4983 -53095.0643 308.7896 -12324.3561 -125.1283 454884.9118 -19.8442 -17.1198 SMD 972500 -11.2625 -10.5026 1.37958 0 0 -397.877 PRESSURE: 972500 -11480.5 272.948 -23.8066 272.948 -11825.2 -137.666 -12.0829 -136.478 -13019.4 GPRESSURE: 972500 542.18 255.357 -208.209 349.092 543.035 -121.15 -10.2445 128.395 -905.294 PRESSAVG: 972500 453.379 62.5851 82.8889 62.5851 604.512 -31.7688 92.7124 -29.8763 -1106.27 GPRESSAVG: 972500 455.661 68.6932 76.2339 63.0135 610.474 -20.7176 94.7293 -32.7766 -1101.02 ENERGY: 972500 6306.2840 12164.8552 5040.5527 245.0689 -113747.2588 1430.1117 1.5454 0.0000 35224.5895 -53334.2515 308.6159 -88558.8409 -53150.9808 308.7623 -12108.3937 59.9736 454417.0949 -16.1269 -11.6280 SMD 972600 -11.0841 -10.3394 1.65138 0 0 -416.831 PRESSURE: 972600 -10783.6 468.138 180.98 468.138 -11417.4 -174.633 194.241 -182.533 -13039.3 GPRESSURE: 972600 1316.17 232.644 137.432 267.747 849.343 -175.788 211.349 -72.6964 -916.127 PRESSAVG: 972600 533.973 114.661 51.397 114.661 601.725 -102.845 63.7991 -107.93 -1190.15 GPRESSAVG: 972600 535.864 103.376 51.7245 118.172 600.125 -104.505 61.869 -113.151 -1193.59 ENERGY: 972600 6225.2112 12212.7388 5127.5079 236.8783 -113744.1089 1257.1860 1.1179 0.0000 35292.2678 -53391.2011 309.2089 -88683.4688 -53200.2651 307.9617 -11746.7525 416.4634 455403.8654 -18.1495 -19.2014 SMD 972700 -10.7036 -10.132 1.45226 0 0 -403.066 PRESSURE: 972700 -11907.2 268.841 142.019 268.841 -11888.8 253.702 146.02 250.38 -13494.9 GPRESSURE: 972700 460.411 183.926 249.437 185.193 256.598 66.1525 123.055 126.153 -1379.23 PRESSAVG: 972700 588.034 87.1123 108.097 87.1123 684.105 5.12974 114.669 1.00333 -1169.23 GPRESSAVG: 972700 588.38 93.8647 119.324 90.2033 678.908 8.67347 118.748 7.44768 -1172.19 ENERGY: 972700 6375.1396 12290.0727 5087.8552 237.4272 -113706.5066 1267.9180 0.9465 0.0000 35027.4783 -53419.6692 306.8890 -88447.1474 -53235.9575 308.5416 -12430.2980 -220.7394 455667.5141 34.3034 31.6980 SMD 972800 -10.9145 -10.3498 1.72709 0 0 -422.23 PRESSURE: 972800 -11575.6 437.38 502.164 437.38 -11792.2 158.86 503.939 163.586 -13133.7 GPRESSURE: 972800 481.717 378.329 490.681 383.832 523.99 0.645029 433.114 -132.726 -1028.53 PRESSAVG: 972800 547.832 129.281 126.772 129.281 634.977 58.412 130.528 60.7882 -1152.43 GPRESSAVG: 972800 546.856 129.263 113.757 111.768 637.594 47.7394 130.261 54.0001 -1147.84 ENERGY: 972800 6355.1157 12240.2218 5088.4218 248.7046 -113855.0496 1326.9863 0.9675 0.0000 35174.5475 -53420.0844 308.1775 -88594.6319 -53239.6163 308.2663 -12167.1769 -7.6080 455353.6054 10.1257 12.2032 SMD 972900 -11.2061 -10.174 1.30055 0 0 -392.664 PRESSURE: 972900 -11770.1 473.941 -100.804 473.941 -11208.8 330.446 -89.5177 317.146 -12582.3 GPRESSURE: 972900 588.009 205.439 -282.15 425.277 1056.72 270.77 -99.4096 266.799 -535.493 PRESSAVG: 972900 619.494 216.007 61.8055 216.007 561.937 54.2094 69.4318 51.0839 -1136.5 GPRESSAVG: 972900 628.25 225.653 67.4605 226.969 557.618 56.654 58.4079 63.5966 -1136.58 ENERGY: 972900 6269.4309 12267.8601 5118.7586 259.5602 -113795.1359 1491.7095 1.8103 0.0000 34995.7886 -53390.2177 306.6113 -88386.0063 -53206.4525 308.3591 -11853.7230 369.7449 454992.2535 14.9756 16.4287 SMD 973000 -10.994 -10.166 1.33744 0 0 -395.297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 973000 -12014.3 671.861 69.9831 671.861 -11719.7 438.521 68.5581 422.365 -13063.3 GPRESSURE: 973000 492.545 576.18 159.056 559.403 522.244 395.666 -5.52839 237.741 -1175.01 PRESSAVG: 973000 471.512 204.057 98.7598 204.057 575.831 84.3846 104.387 69.4303 -1136.97 GPRESSAVG: 973000 470.014 197.298 97.5121 206.08 576.536 89.6063 104.203 61.1592 -1135.88 TIMING: 973000 CPU: 22608, 0.023151/step Wall: 22608, 0.023151/step, 32.3278 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 973000 6300.2562 12241.9960 5099.5982 241.9778 -113622.6187 1352.1972 3.0709 0.0000 35078.1347 -53305.3877 307.3328 -88383.5224 -53123.5134 308.1184 -12265.7928 -53.4056 455757.2028 -29.8750 -29.7782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 973000 WRITING COORDINATES TO DCD FILE AT STEP 973000 WRITING COORDINATES TO RESTART FILE AT STEP 973000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 973000 FINISHED WRITING RESTART VELOCITIES SMD 973100 -10.8188 -10.1307 1.60696 0 0 -414.092 PRESSURE: 973100 -12225.2 373.502 330.716 373.502 -12328.9 -19.3147 328.414 -29.9644 -13565.2 GPRESSURE: 973100 344.435 108.113 -13.9543 175.057 -36.0308 -133.684 99.5362 -33.1416 -1677.89 PRESSAVG: 973100 619.685 188.768 44.8609 188.768 569.976 75.6701 47.5727 55.8093 -1110.62 GPRESSAVG: 973100 616.977 192.292 37.9203 180.49 579.631 75.4039 53.8516 63.4375 -1116.08 ENERGY: 973100 6284.1311 12289.3736 5024.6994 236.3304 -113243.3135 951.5947 2.0205 0.0000 35135.5532 -53319.6106 307.8359 -88455.1638 -53134.4116 307.8132 -12706.4242 -456.4952 457166.2656 26.3457 26.8423 SMD 973200 -11.0538 -9.94747 1.49885 0 0 -406.65 PRESSURE: 973200 -12084.4 371.455 51.5289 371.455 -12376.2 -166.145 50.1718 -172.138 -13789.8 GPRESSURE: 973200 320.647 255.487 -172.612 449.358 158.066 -75.7036 44.5591 -123.837 -1688.25 PRESSAVG: 973200 542.286 148.984 52.674 148.984 535.629 110.24 49.03 102.76 -1083.49 GPRESSAVG: 973200 526.399 158.539 59.9469 152.651 533.917 105.663 53.9844 98.2973 -1081.62 ENERGY: 973200 6318.8653 12307.8031 5010.1503 251.6108 -113086.7404 905.4031 2.4464 0.0000 34969.9253 -53320.5359 306.3847 -88290.4612 -53139.3312 307.4934 -12750.1237 -403.1800 457461.9162 -1.8567 -7.1012 SMD 973300 -11.0495 -10.1268 1.61827 0 0 -415.017 PRESSURE: 973300 -11740.3 507.885 58.8087 507.885 -11572 224.322 56.9014 213.094 -12764.4 GPRESSURE: 973300 708.633 147.07 130.442 315.66 810.953 192.184 74.951 173.234 -458.964 PRESSAVG: 973300 463.568 171.096 118.78 171.096 521.992 66.7139 115.047 60.1592 -950.62 GPRESSAVG: 973300 470.692 150.784 115.414 165.461 522.252 69.2402 102.064 65.8826 -953.627 ENERGY: 973300 6232.6317 12297.5374 4970.3018 229.2024 -113431.1885 1189.4206 1.8672 0.0000 35177.0944 -53333.1332 308.1998 -88510.2276 -53151.4713 307.2794 -12025.5783 353.5406 455588.4364 11.6465 13.1056 SMD 973400 -10.915 -10.2455 1.18991 0 0 -385.325 PRESSURE: 973400 -11676.8 339.611 391.566 339.611 -11714 678.358 387.147 659.16 -13639.4 GPRESSURE: 973400 467.726 229.62 164.639 222.525 237.976 593.421 181.563 304.03 -1341.36 PRESSAVG: 973400 460.598 148.901 95.2302 148.901 517.292 210.072 94.2372 198.469 -994.362 GPRESSAVG: 973400 466.147 158.532 95.9285 156.754 508.778 207.298 107.928 187.317 -992.231 ENERGY: 973400 6371.2350 12281.3609 5047.0335 262.1709 -113384.4844 1061.6447 2.1857 0.0000 35104.2110 -53254.6427 307.5613 -88358.8537 -53070.1126 307.9339 -12343.4069 -211.8844 455658.7367 -5.4905 -5.7684 SMD 973500 -10.9879 -9.86612 1.32606 0 0 -394.854 PRESSURE: 973500 -11999.9 176.027 91.4221 176.027 -11557.8 575.892 94.7995 549.803 -12911.5 GPRESSURE: 973500 571.669 188.318 -11.7584 -47.3636 441.568 288.023 191.561 434.326 -874.476 PRESSAVG: 973500 490.122 204.931 106.275 204.931 593.301 148.691 105.339 123.65 -1074.83 GPRESSAVG: 973500 493.264 207.947 103.85 203.438 592.939 142.305 101.093 120.811 -1071.65 ENERGY: 973500 6408.0247 12287.0968 5040.3735 247.9035 -113221.5880 1015.9362 2.7510 0.0000 35091.2171 -53128.2851 307.4474 -88219.5022 -52945.0424 308.8518 -12156.3964 46.2536 456215.7514 2.8641 4.8504 SMD 973600 -11.305 -10.1282 1.15327 0 0 -382.918 PRESSURE: 973600 -12015.3 277.138 185.514 277.138 -11218.3 347.677 175.314 322.908 -12649.6 GPRESSURE: 973600 587.31 291.907 102.828 275.054 994.399 51.9729 256.516 1.0826 -342.924 PRESSAVG: 973600 414.703 168.771 138.137 168.771 554.511 219.992 135.005 194.479 -1002.77 GPRESSAVG: 973600 415.751 164.839 148.758 172.141 555.845 220.282 136.103 190.303 -998.955 ENERGY: 973600 6382.3981 12282.1801 5060.9955 242.4807 -113723.0026 1370.8896 2.6894 0.0000 35198.5665 -53182.8027 308.3879 -88381.3691 -52998.4474 308.2575 -11961.0841 412.9284 453505.7787 -11.1866 -9.1197 SMD 973700 -11.4613 -10.2762 1.39757 0 0 -399.96 PRESSURE: 973700 -11984.5 420.948 68.3165 420.948 -11425.3 279.84 60.0601 271.94 -13268.2 GPRESSURE: 973700 302.492 502.012 44.6988 266.363 644.565 102.953 163.736 -61.5573 -1101.14 PRESSAVG: 973700 477.302 176.185 106.23 176.185 630.089 130.003 99.9297 113.426 -1127.58 GPRESSAVG: 973700 475.41 178.773 103.169 183.29 622.957 135.68 85.9022 117.206 -1129.71 ENERGY: 973700 6272.0936 12372.5488 5044.2832 254.2061 -113615.9157 1246.7133 1.4987 0.0000 35249.0218 -53175.5501 308.8300 -88424.5719 -52989.4544 309.2414 -12226.0137 -51.3597 454134.5548 -6.7301 -10.4471 SMD 973800 -11.139 -10.4791 1.45133 0 0 -403.766 PRESSURE: 973800 -11184.4 359.737 -68.8163 359.737 -11639.2 -93.3727 -79.4607 -97.4938 -13684.3 GPRESSURE: 973800 776.068 225.956 79.9742 384.975 586.732 -110.946 -17.2533 -228.043 -1688.39 PRESSAVG: 973800 557.954 74.9335 -19.1446 74.9335 540.355 105.428 -28.4588 99.5721 -1100.63 GPRESSAVG: 973800 561.332 79.7031 -27.229 66.9775 545.903 105.03 -20.4289 93.6437 -1101.79 ENERGY: 973800 6288.9074 12230.5651 5053.9273 248.0224 -113177.3404 932.7650 2.6979 0.0000 35241.5079 -53178.9474 308.7642 -88420.4553 -52990.4883 308.9334 -12169.3208 -108.5315 455854.8462 -0.7741 1.8152 SMD 973900 -10.9869 -10.2379 1.54654 0 0 -410.45 PRESSURE: 973900 -12045.9 36.065 -46.2569 36.065 -11649.4 224.741 -57.9566 215.749 -13961.3 GPRESSURE: 973900 450.429 73.915 -109.39 88.9678 266.853 112.218 -62.5333 163.586 -1737.95 PRESSAVG: 973900 560.864 128.271 -30.4468 128.271 721.268 53.5043 -42.213 44.6673 -1176.19 GPRESSAVG: 973900 548.605 123.65 -27.8369 125.87 725.323 55.6509 -39.9037 64.7213 -1176.28 ENERGY: 973900 6289.8328 12342.2679 5078.8779 248.0309 -113720.2175 1156.2910 2.3818 0.0000 35428.4810 -53174.0541 310.4023 -88602.5351 -52988.0479 309.5646 -12552.1799 -340.2213 455422.5724 35.3126 32.5479 SMD 974000 -11.4425 -9.8729 1.33967 0 0 -396.146 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 974000 -11834.6 -310.399 -101.019 -310.399 -11173.5 276.979 -113.712 266.704 -13085.1 GPRESSURE: 974000 751.473 -191.098 -65.4634 -253.443 921.859 89.0089 -93.1843 151.846 -834.079 PRESSAVG: 974000 530.244 47.3465 45.1761 47.3465 548.847 127.838 32.306 115.378 -1173.52 GPRESSAVG: 974000 535.322 43.5088 46.8097 52.6046 546.328 125.855 35.9701 104.02 -1172.74 TIMING: 974000 CPU: 22631.3, 0.0232571/step Wall: 22631.3, 0.0232571/step, 32.4695 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 974000 6341.7954 12309.0280 5047.5091 248.3364 -113293.1865 1054.3959 4.0028 0.0000 35062.5485 -53225.5704 307.1962 -88288.1189 -53043.9948 309.0798 -12031.0449 279.7511 455054.6872 -31.4757 -30.3639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 974000 WRITING COORDINATES TO DCD FILE AT STEP 974000 WRITING COORDINATES TO RESTART FILE AT STEP 974000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 974000 FINISHED WRITING RESTART VELOCITIES SMD 974100 -11.4816 -10.0671 1.0675 0 0 -377.306 PRESSURE: 974100 -11878.1 128.594 -207.887 128.594 -11950.3 -29.0373 -213.808 -35.9145 -13672.3 GPRESSURE: 974100 425.905 70.5611 -40.6293 311.158 259.967 -223.236 4.83751 -182.948 -1512.44 PRESSAVG: 974100 500.567 55.0174 -0.366683 55.0174 645.54 47.2345 -9.49216 37.4832 -1091.42 GPRESSAVG: 974100 500.384 59.2482 0.567957 44.5975 642.748 38.1449 -9.8002 36.5672 -1093.81 ENERGY: 974100 6350.5491 12209.7789 5159.0484 243.4892 -113175.5548 873.9170 2.6155 0.0000 35059.1071 -53277.0496 307.1661 -88336.1567 -53091.1821 307.6570 -12500.2452 -275.5210 455536.7376 18.2284 16.4406 SMD 974200 -10.9556 -10.0444 1.09801 0 0 -379.495 PRESSURE: 974200 -11937.1 -10.284 -59.0969 -10.284 -11864 241.505 -60.2423 235.954 -13483.5 GPRESSURE: 974200 353.035 23.119 40.2929 -20.5163 330.572 188.343 148.369 260.324 -1530.12 PRESSAVG: 974200 540.834 53.086 59.8351 53.086 570.491 89.6872 55.8074 84.1751 -1225.22 GPRESSAVG: 974200 541.473 48.219 62.0926 54.7327 583.952 100.193 57.6364 84.2971 -1232.17 ENERGY: 974200 6342.1781 12261.4758 5104.0173 248.1707 -113610.3774 1210.2296 3.1199 0.0000 35161.9467 -53279.2395 308.0671 -88441.1861 -53090.5097 308.3290 -12428.1844 -282.1717 454613.3741 -37.9638 -35.5810 SMD 974300 -10.6343 -10.382 1.46796 0 0 -405.268 PRESSURE: 974300 -11842 219.974 54.3186 219.974 -12067.1 -127.647 58.7282 -141.31 -12841.1 GPRESSURE: 974300 650.383 209.957 87.5106 231.039 323.796 78.1236 -47.24 11.0048 -894.036 PRESSAVG: 974300 539.917 24.1648 -13.9554 24.1648 587.317 -2.95907 -13.2732 -12.3989 -1039.59 GPRESSAVG: 974300 534.588 41.2079 -8.78044 27.2019 575.002 -4.89457 -19.442 -2.43344 -1029.35 ENERGY: 974300 6402.5373 12172.4930 5022.8557 246.0938 -113543.0899 1117.9080 2.8162 0.0000 35222.1903 -53356.1956 308.5949 -88578.3859 -53164.9761 307.8444 -12250.0887 26.7143 454532.1121 29.2144 26.7470 SMD 974400 -11.0625 -10.3822 1.0967 0 0 -379.543 PRESSURE: 974400 -11720.2 320.24 -13.5408 320.24 -12222 -260.07 -23.9969 -266.6 -13201 GPRESSURE: 974400 543.282 40.2307 47.929 284.094 86.6898 -119.869 -99.5192 -275.474 -1284.76 PRESSAVG: 974400 686.52 88.4578 9.00999 88.4578 480.604 48.5137 5.89328 35.8369 -1080.23 GPRESSAVG: 974400 685.087 68.1661 -3.14567 90.7283 491.53 49.682 1.28315 23.3209 -1083.37 ENERGY: 974400 6346.0498 12403.2020 5075.3002 246.2028 -113553.5996 1059.9152 2.5258 0.0000 35004.8831 -53415.5207 306.6910 -88420.4038 -53234.5542 308.2814 -12381.0426 -218.2617 454051.4409 28.9659 31.0814 SMD 974500 -10.849 -10.1877 1.3338 0 0 -396.086 PRESSURE: 974500 -11104.4 135.732 -129.174 135.732 -11003.5 240.202 -146.55 244.011 -12558 GPRESSURE: 974500 954.614 -98.2528 -219.843 -45.254 1113.47 308.865 -354.176 304.818 -867.761 PRESSAVG: 974500 464.386 5.02339 64.621 5.02339 628.099 82.7877 50.558 80.9003 -1092.88 GPRESSAVG: 974500 466.985 19.9003 67.5074 9.80704 618.712 81.81 52.9315 80.2198 -1095.16 ENERGY: 974500 6308.4439 12283.8397 5092.9761 243.1774 -113593.7498 1202.1093 1.9383 0.0000 35072.1888 -53389.0763 307.2807 -88461.2651 -53206.7752 307.8197 -11555.3058 400.1084 453984.6597 -0.1307 -3.1552 SMD 974600 -10.8831 -10.4469 1.16562 0 0 -384.47 PRESSURE: 974600 -11695.5 -16.087 151.784 -16.087 -11514.3 46.304 140.534 55.3304 -13227.9 GPRESSURE: 974600 566.434 -107.763 7.0121 -63.1854 1071.43 38.5557 20.286 39.3436 -836.545 PRESSAVG: 974600 607.859 24.8142 41.5705 24.8142 665.982 12.2025 30.5573 18.3183 -1194.23 GPRESSAVG: 974600 611.568 28.2638 40.2359 24.4631 668.851 8.35761 30.2684 28.2914 -1187.27 ENERGY: 974600 6303.5198 12122.6451 5105.2031 243.6571 -113757.3970 1281.3627 2.0611 0.0000 35262.1768 -53436.7713 308.9453 -88698.9481 -53247.0897 307.3544 -12145.8854 267.1051 454147.8843 26.5382 31.0492 SMD 974700 -10.72 -10.2393 1.43983 0 0 -403.592 PRESSURE: 974700 -11766.9 34.0854 -9.08347 34.0854 -11652.8 252.028 -27.811 265.704 -13785.8 GPRESSURE: 974700 413.209 56.9909 44.9889 116.262 548.133 324.214 -207.095 223.537 -1313.39 PRESSAVG: 974700 478.501 13.8691 -3.47571 13.8691 611.995 44.6143 -16.7093 58.2328 -1159.79 GPRESSAVG: 974700 475.308 5.77542 0.274029 6.98348 609.4 46.273 -15.5197 49.6516 -1160.58 ENERGY: 974700 6330.6679 12135.3142 5040.2227 253.4861 -113160.2046 935.1213 2.9357 0.0000 35077.0366 -53385.4201 307.3232 -88462.4567 -53206.2152 307.0289 -12401.8340 -117.3485 455505.3332 -23.0964 -25.2893 SMD 974800 -10.8095 -10.3581 1.45866 0 0 -404.97 PRESSURE: 974800 -12450.2 79.167 -122.977 79.167 -11087.3 -165.86 -141.395 -154.796 -13851.2 GPRESSURE: 974800 293.281 212.589 39.015 -69.432 695.059 -1.5406 -112.74 29.5425 -1530.03 PRESSAVG: 974800 409.771 -59.9449 -30.4836 -59.9449 807.562 -31.947 -48.8409 -21.9091 -1080.27 GPRESSAVG: 974800 416.918 -55.0366 -27.0623 -65.2117 802.761 -25.607 -47.7328 -16.7611 -1085.35 ENERGY: 974800 6411.8901 12207.4682 5151.1200 256.4266 -113568.7747 1222.7512 2.7188 0.0000 34888.5025 -53427.8974 305.6714 -88316.3999 -53246.0772 307.0247 -12462.8987 -180.5640 456012.7257 45.6861 44.7756 SMD 974900 -11.094 -10.241 1.46134 0 0 -405.225 PRESSURE: 974900 -13456.4 -222.754 -28.694 -222.754 -11843.2 -284.919 -41.9765 -274.166 -13751.5 GPRESSURE: 974900 -467.197 0.981267 -31.7777 -111.428 189.262 -238.348 -107.661 -148.125 -1771.92 PRESSAVG: 974900 447.24 -129.544 53.1429 -129.544 756.755 -39.57 37.2396 -29.7089 -1231.43 GPRESSAVG: 974900 457.449 -142.62 53.8426 -119.055 755.584 -36.6234 37.7368 -25.849 -1235.16 ENERGY: 974900 6490.7293 12274.0433 5078.7317 246.4934 -113822.1248 1299.9514 2.2336 0.0000 35087.9024 -53342.0397 307.4184 -88429.9421 -53159.7366 307.4371 -13017.0038 -683.2842 456588.1002 -9.1443 -7.3759 SMD 975000 -10.7522 -10.3375 1.57387 0 0 -413.113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 975000 -11461.1 -521.446 116.277 -521.446 -11044 -192.693 109.157 -182.179 -13131 GPRESSURE: 975000 816.64 -198.17 245.059 -462.292 1077.19 -134.439 -71.6902 -375.789 -944.34 PRESSAVG: 975000 495.864 -157.826 -2.13147 -157.826 807.228 33.3894 -11.0657 44.4066 -1247.41 GPRESSAVG: 975000 472.875 -138.493 -7.39313 -163.642 809.561 41.2622 -9.57428 30.5581 -1246.69 TIMING: 975000 CPU: 22654.5, 0.0232616/step Wall: 22654.5, 0.0232616/step, 32.4694 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 975000 6337.2826 12239.4189 5074.5635 237.2425 -113956.3327 1560.4266 1.5695 0.0000 35229.0346 -53276.7944 308.6549 -88505.8290 -53098.0956 308.5584 -11878.7049 316.4965 455188.1853 18.5591 11.9149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 975000 WRITING COORDINATES TO DCD FILE AT STEP 975000 WRITING COORDINATES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART VELOCITIES SMD 975100 -10.5896 -9.90089 1.21362 0 0 -388.153 PRESSURE: 975100 -11404.2 216.594 -43.1302 216.594 -11147 45.7486 -47.4369 45.7199 -13289.8 GPRESSURE: 975100 892.824 362.942 -132.872 39.6576 877.051 89.7863 -9.13232 173.853 -900.819 PRESSAVG: 975100 468.515 1.55411 69.1244 1.55411 759.049 31.1286 63.7806 38.7017 -1239.46 GPRESSAVG: 975100 476.783 1.51235 72.9121 4.0725 755.803 13.7666 64.6934 43.9423 -1231.9 ENERGY: 975100 6344.2715 12309.0471 5028.8870 232.8905 -113976.5003 1509.7205 1.1653 0.0000 35275.2568 -53275.2615 309.0599 -88550.5183 -53092.2138 308.7338 -11946.9961 289.6856 455546.3306 -3.9642 0.2297 SMD 975200 -10.3576 -9.92357 1.52848 0 0 -410.099 PRESSURE: 975200 -11550.3 22.9006 243.787 22.9006 -10700.6 -20.1943 236.113 -21.4628 -13399.4 GPRESSURE: 975200 517.056 -20.314 24.4665 -156.416 806.443 92.1676 84.0807 5.05663 -1189.91 PRESSAVG: 975200 592.488 15.6666 50.1232 15.6666 685.937 -38.3378 42.5184 -40.4611 -1314.4 GPRESSAVG: 975200 588.302 10.6539 42.053 8.90725 687.905 -39.663 38.2406 -29.5784 -1321.57 ENERGY: 975200 6397.2258 12317.7362 5084.3743 251.3024 -113934.8895 1393.8390 1.7407 0.0000 35122.9488 -53365.7224 307.7254 -88488.6711 -53182.5756 308.5910 -11883.4435 44.5291 454990.9246 -11.9909 -15.1213 SMD 975300 -10.8963 -10.0471 1.35163 0 0 -397.881 PRESSURE: 975300 -11175.9 -332.829 100.209 -332.829 -10837.3 -242.895 89.9805 -247.677 -13977.8 GPRESSURE: 975300 597.078 -245.977 112.205 -76.478 904.46 -159.901 38.2539 -265.385 -1582.42 PRESSAVG: 975300 651.376 23.6922 39.5141 23.6922 779.205 66.8888 29.1671 65.9278 -1310.17 GPRESSAVG: 975300 654.755 23.6869 43.052 19.5765 788.793 80.9716 30.8591 57.6904 -1308.07 ENERGY: 975300 6269.2367 12405.8979 5007.8847 251.2390 -113833.9564 1273.4310 2.3071 0.0000 35372.2143 -53251.7457 309.9093 -88623.9600 -53066.1064 308.8992 -11997.0229 -26.9602 454867.1530 40.1361 45.1585 SMD 975400 -10.8155 -9.9641 1.6661 0 0 -419.799 PRESSURE: 975400 -11650.3 -11.6951 124.663 -11.6951 -11670.2 -231.46 125.203 -241.003 -13635.2 GPRESSURE: 975400 681.346 -2.77501 208.186 -136.638 802.654 -97.4689 318.438 -133.28 -1216.95 PRESSAVG: 975400 613.305 42.8967 115.169 42.8967 751.623 -2.93251 111.224 -10.0818 -1330.51 GPRESSAVG: 975400 615.692 36.2769 112.1 49.2731 749.025 -0.123698 116.861 -8.32788 -1319.78 ENERGY: 975400 6338.8931 12307.7345 5050.6761 262.5317 -113944.0477 1445.8493 0.6709 0.0000 35364.3488 -53173.3432 309.8404 -88537.6921 -52989.0980 309.1378 -12318.5640 89.0160 455253.6129 11.4741 14.9791 SMD 975500 -10.4684 -9.70209 2.3616 0 0 -468.191 PRESSURE: 975500 -11967.4 188.065 338.601 188.065 -11599.6 -256.573 332.414 -264.473 -13294.4 GPRESSURE: 975500 704.201 8.32817 28.4645 -105.958 860.313 -180.761 122.529 -373.35 -959.07 PRESSAVG: 975500 532.757 93.4259 68.533 93.4259 686.656 -46.5287 65.7576 -57.7553 -1180.06 GPRESSAVG: 975500 528.864 89.2332 76.0575 99.1172 691.648 -47.1723 61.9676 -55.984 -1185.45 ENERGY: 975500 6362.9764 12250.4853 5063.7904 246.6626 -113721.0535 1317.1842 0.7854 0.0000 35323.5612 -53155.6080 309.4831 -88479.1692 -52972.5964 309.1266 -12287.1538 201.8147 456182.0316 13.1166 11.6862 SMD 975600 -10.4317 -9.82222 1.25318 0 0 -391.249 PRESSURE: 975600 -12357.7 -206.111 678.874 -206.111 -12211.5 -48.1765 677.626 -51.2577 -14247.6 GPRESSURE: 975600 250.367 -176.357 213.626 -293.184 356.76 7.1553 131.698 74.8688 -1827.45 PRESSAVG: 975600 556.366 87.6557 93.8672 87.6557 689.577 1.6794 92.1522 -6.59019 -1207.12 GPRESSAVG: 975600 555.977 91.7707 86.273 81.0757 679.522 -8.04793 86.0505 -12.0293 -1212.34 ENERGY: 975600 6474.1760 12242.6208 5063.3409 258.8449 -113611.4326 1385.7206 0.5845 0.0000 35097.1091 -53089.0360 307.4990 -88186.1451 -52902.6978 308.7807 -12938.9393 -406.7729 455865.0804 12.9396 7.7194 SMD 975700 -11.0433 -10.3546 1.52543 0 0 -410.234 PRESSURE: 975700 -11208.3 -61.874 208.455 -61.874 -11827.2 -139.677 208.492 -137.507 -13262.5 GPRESSURE: 975700 1079.26 -131.447 -104.007 -147.596 533.82 65.7151 -76.0764 84.6183 -815.173 PRESSAVG: 975700 631.463 101.435 20.8603 101.435 596.865 70.0826 19.0069 74.2045 -1293.61 GPRESSAVG: 975700 631.034 96.5104 24.1204 100.333 596.256 65.999 30.3617 80.495 -1288.15 ENERGY: 975700 6404.2009 12367.6725 5095.3370 252.9474 -113952.3906 1453.0319 1.5126 0.0000 35296.8052 -53080.8830 309.2487 -88377.6882 -52902.0461 309.3386 -12099.3461 265.9699 455575.9171 -21.7609 -20.2880 SMD 975800 -10.6399 -10.0779 1.54125 0 0 -411.402 PRESSURE: 975800 -11811.4 33.4017 350.766 33.4017 -11860.2 218.947 352.568 223.655 -13831.3 GPRESSURE: 975800 321.102 105.92 147.578 100.468 613.782 105.902 217.744 149.368 -1592.8 PRESSAVG: 975800 764.473 86.5489 146.163 86.5489 666.758 132.351 150.864 133.356 -1426.99 GPRESSAVG: 975800 755.798 92.4037 140.208 78.5875 666.7 129.725 140.918 136.454 -1432.17 ENERGY: 975800 6412.3438 12123.9048 5081.0059 248.7694 -113856.2287 1432.8451 0.5319 0.0000 35454.5368 -53102.2910 310.6306 -88556.8278 -52918.4339 309.1071 -12500.9822 -219.3041 455874.4762 1.4148 -3.2242 SMD 975900 -11.0364 -10.0963 2.15045 0 0 -453.798 PRESSURE: 975900 -11364.7 35.9105 -248.025 35.9105 -11584.9 169.831 -245.086 162.46 -13222.2 GPRESSURE: 975900 766.603 137.776 -106.235 27.8132 595.291 199.25 -65.784 153.452 -1166.79 PRESSAVG: 975900 573.538 125.621 -6.34551 125.621 726.512 -5.38449 -4.63522 -5.4438 -1258.74 GPRESSAVG: 975900 578.626 125.247 3.66403 142.767 732.719 4.07229 18.2692 -12.0087 -1259.64 ENERGY: 975900 6423.4292 12310.1281 5089.9725 254.3673 -113525.5731 1184.3148 1.5832 0.0000 35105.9838 -53155.7943 307.5768 -88261.7781 -52977.1479 309.1424 -12057.2491 65.0341 454862.7014 13.7695 17.2348 SMD 976000 -11.3884 -10.4851 1.70995 0 0 -423.263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 976000 -11034 -104.347 -198.012 -104.347 -10926 -305.572 -194.757 -320.229 -12788.3 GPRESSURE: 976000 1136.37 30.059 -65.1788 109.518 1230.87 -96.9626 -79.1505 -229.436 -572.654 PRESSAVG: 976000 540.808 -30.1088 28.4437 -30.1088 606.348 131.761 32.3965 122.193 -1148.8 GPRESSAVG: 976000 542.646 -31.4529 25.3479 -29.3408 605.419 135.302 16.898 119.666 -1142.2 TIMING: 976000 CPU: 22677.7, 0.0232171/step Wall: 22677.7, 0.0232171/step, 32.4007 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 976000 6417.0667 12391.6052 5058.4520 219.1248 -113841.0987 1524.4844 1.1913 0.0000 35003.6898 -53225.4845 306.6806 -88229.1743 -53047.7532 308.6375 -11582.7521 598.1980 454231.5991 -0.5482 1.9558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 976000 WRITING COORDINATES TO DCD FILE AT STEP 976000 WRITING COORDINATES TO RESTART FILE AT STEP 976000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 976000 FINISHED WRITING RESTART VELOCITIES SMD 976100 -11.1012 -10.67 1.67736 0 0 -421.068 PRESSURE: 976100 -11851.9 -242.883 -98.9997 -242.883 -12098.5 -76.7975 -95.1847 -82.0159 -14634.6 GPRESSURE: 976100 225.717 41.0822 -127.274 93.9866 263.101 -62.5605 -13.8858 12.4471 -2378.43 PRESSAVG: 976100 714.914 29.1751 68.3556 29.1751 663.569 -9.5819 75.546 -22.0398 -1335.42 GPRESSAVG: 976100 720.457 26.2896 74.1017 29.6617 663.277 -10.6734 77.8729 -18.1989 -1341.95 ENERGY: 976100 6403.1882 12455.4681 5087.7054 241.1193 -113452.9863 1154.9806 0.9327 0.0000 34909.1757 -53200.4164 305.8525 -88109.5920 -53011.0787 308.3035 -12861.6618 -629.8714 455137.4699 14.3530 13.9274 SMD 976200 -11.6044 -9.99602 1.61004 0 0 -416.46 PRESSURE: 976200 -11353.8 8.85955 171.413 8.85955 -11436.8 286.282 173.898 280.281 -13707.5 GPRESSURE: 976200 997.96 -56.7856 143.395 293.837 1055.77 109.831 251.824 60.1489 -1095.77 PRESSAVG: 976200 650.68 -8.60714 -41.1247 -8.60714 677.894 45.881 -39.107 41.393 -1321.5 GPRESSAVG: 976200 655.561 -6.24504 -44.7462 -13.0684 684.711 38.8114 -49.0746 44.3714 -1317.34 ENERGY: 976200 6281.7940 12145.7431 5099.3155 236.5846 -113916.8599 1544.3259 0.7575 0.0000 35516.8826 -53091.4567 311.1768 -88608.3393 -52895.0512 308.5625 -12166.0458 319.3195 453770.6291 2.3575 7.6435 LDB: ============= START OF LOAD BALANCING ============== 22726.8 LDB: ============== END OF LOAD BALANCING =============== 22726.8 SMD 976300 -11.3523 -10.0122 1.18598 0 0 -387.066 PRESSURE: 976300 -11581.4 -174.015 248.056 -174.015 -11136.2 -56.0356 241.492 -61.2541 -13650.2 GPRESSURE: 976300 701.352 -148.939 -4.24981 -33.4655 1017.14 -88.8886 163.355 -28.706 -1224.09 PRESSAVG: 976300 654.045 -68.8149 3.99261 -68.8149 674.142 27.708 -0.100757 19.8515 -1295.61 GPRESSAVG: 976300 650.677 -75.8653 4.93091 -74.5353 661.408 37.5725 15.3919 15.2079 -1294.55 ENERGY: 976300 6336.9448 12254.0409 5033.5677 250.9512 -113636.1608 1509.7965 0.3959 0.0000 35141.2075 -53109.2564 307.8854 -88250.4639 -52930.3431 308.9749 -12122.6051 164.8007 455092.1903 10.8579 5.8464 LDB: ============= START OF LOAD BALANCING ============== 22729.1 LDB: TIME 22729.1 LOAD: AVG 1.5433 MAX 1.58382 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26024 LDB: TIME 22729.1 LOAD: AVG 1.5433 MAX 1.58382 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26024 LDB: ============== END OF LOAD BALANCING =============== 22729.1 SMD 976400 -11.3859 -10.4221 1.28018 0 0 -393.68 PRESSURE: 976400 -11665.2 -108.841 153.524 -108.841 -12046.1 -257.002 149.243 -263.715 -13547.4 GPRESSURE: 976400 969.164 88.1039 158.853 37.9708 386.72 -113.652 261.428 -15.6532 -1277.62 PRESSAVG: 976400 621.327 0.702551 107.324 0.702551 692.047 77.0222 102.568 71.0788 -1280.62 GPRESSAVG: 976400 616.938 13.3277 108.047 0.61526 693.251 65.9014 99.9328 74.1927 -1286.06 ENERGY: 976400 6360.6270 12203.0365 5080.4857 258.9521 -113504.9741 1334.8634 0.4970 0.0000 35140.6420 -53125.8704 307.8804 -88266.5124 -52937.0032 308.5909 -12419.5668 26.0891 455415.8726 10.9179 8.0423 SMD 976500 -11.0216 -10.2729 1.50316 0 0 -409.243 PRESSURE: 976500 -11051.7 -211.488 184.136 -211.488 -10685.7 -276.04 172.233 -277.268 -13220.5 GPRESSURE: 976500 956.347 -281.07 254.288 -181.927 1079.14 -228.284 215.133 -207.356 -757.123 PRESSAVG: 976500 674.388 6.71268 14.1409 6.71268 599.685 -111.037 3.84915 -114.667 -1253.25 GPRESSAVG: 976500 674.223 -6.51307 14.255 4.45911 597.592 -105.685 -10.2669 -120.244 -1250.05 ENERGY: 976500 6281.5607 12388.0053 5055.9490 246.8412 -113679.8484 1369.3657 0.9740 0.0000 35189.4339 -53147.7186 308.3079 -88337.1525 -52960.6266 308.4161 -11652.6492 426.1214 456125.9081 6.9424 7.2543 SMD 976600 -11.334 -10.3564 1.61695 0 0 -417.218 PRESSURE: 976600 -11130.7 199.66 174.375 199.66 -11466.6 498.846 174.557 498.185 -13805.2 GPRESSURE: 976600 508.127 63.4262 245.484 113.19 481.147 249.213 280.787 419.042 -1762.76 PRESSAVG: 976600 700.915 66.1587 9.11728 66.1587 582.651 -8.51526 3.02466 -11.0603 -1203.87 GPRESSAVG: 976600 695.64 72.7618 11.8173 63.4155 592.704 -6.81961 0.945589 -6.78518 -1207.15 ENERGY: 976600 6390.9915 12284.5025 5054.4129 222.3488 -113351.3169 1072.0555 1.2403 0.0000 35123.1806 -53202.5848 307.7275 -88325.7654 -53010.4401 308.4163 -12134.1876 -257.8280 455959.8762 26.5645 27.0661 SMD 976700 -11.3477 -9.912 1.80957 0 0 -430.67 PRESSURE: 976700 -11291.7 194.613 -437.979 194.613 -11478.7 -6.44636 -441.845 -13.6244 -13813.1 GPRESSURE: 976700 729.416 266.453 -336.15 -30.3438 725.099 133.383 -288.167 71.7344 -1557.13 PRESSAVG: 976700 804.506 -40.855 -78.0865 -40.855 590.942 -0.832592 -79.7833 -2.89562 -1313.32 GPRESSAVG: 976700 809.394 -39.2659 -79.3736 -32.6948 588.439 4.12293 -68.8104 0.0790841 -1309.16 ENERGY: 976700 6391.4890 12212.0269 5070.0415 253.8899 -113640.7154 1397.7222 0.4726 0.0000 35163.6828 -53151.3904 308.0823 -88315.0732 -52960.5981 308.0908 -12194.4952 -34.2060 455640.0385 27.3775 29.5565 SMD 976800 -11.3698 -10.3382 1.80244 0 0 -430.245 PRESSURE: 976800 -11093.2 211.771 379.791 211.771 -11896.5 59.1452 377.254 45.3099 -13725.3 GPRESSURE: 976800 827.368 119.545 290.823 77.2132 450.234 -21.2412 329.338 274.483 -1470.61 PRESSAVG: 976800 730.026 33.5178 66.9576 33.5178 618.213 17.9485 64.4249 7.27805 -1461.31 GPRESSAVG: 976800 729.137 45.8059 64.8778 29.6659 618.401 16.3941 67.1485 -1.6773 -1455 ENERGY: 976800 6383.1277 12294.2991 5067.0120 255.7167 -113578.8326 1384.4202 0.8309 0.0000 35094.2432 -53099.1828 307.4739 -88193.4259 -52910.2265 308.3140 -12238.3451 -64.3348 456120.2211 -37.6903 -35.8210 SMD 976900 -11.0718 -10.3614 1.98034 0 0 -442.675 PRESSURE: 976900 -11783.5 718.944 4.78895 718.944 -11291.2 -221.78 12.3961 -235.314 -13281.5 GPRESSURE: 976900 550.567 308.158 -67.4649 478.185 965.943 -269.655 145.65 -37.6196 -1314.64 PRESSAVG: 976900 732.842 119.186 93.5197 119.186 538.936 -14.6176 93.3764 -29.6885 -1259.63 GPRESSAVG: 976900 744.098 110.714 87.0174 116.5 541.688 -18.2718 92.0872 -21.3412 -1275.47 ENERGY: 976900 6417.2033 12307.5077 5082.4152 249.5242 -113715.1064 1296.1799 0.6582 0.0000 35266.1683 -53095.4496 308.9802 -88361.6179 -52907.0845 308.2340 -12118.7702 67.2914 455531.0790 4.0507 3.4402 SMD 977000 -11.3074 -10.4449 1.95449 0 0 -440.947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 977000 -11549.1 187.88 -56.0605 187.88 -11151.4 145.321 -46.1162 139.114 -13266.5 GPRESSURE: 977000 999.67 236.068 141.743 253.359 1345.27 326.548 12.5288 118.567 -932.998 PRESSAVG: 977000 692.735 162.027 15.5048 162.027 751.75 42.1177 24.3952 32.8371 -1363.86 GPRESSAVG: 977000 686.771 165.215 18.4933 169.541 755.428 51.3587 20.3803 39.196 -1359.01 TIMING: 977000 CPU: 22700.8, 0.0230944/step Wall: 22700.8, 0.0230944/step, 32.223 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 977000 6437.2100 12356.8608 5077.5663 251.9974 -113427.4506 1295.6702 1.5990 0.0000 35036.6849 -52969.8620 306.9696 -88006.5469 -52785.6696 308.7421 -11988.9954 470.6469 455713.9262 26.8740 27.7290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 977000 WRITING COORDINATES TO DCD FILE AT STEP 977000 WRITING COORDINATES TO RESTART FILE AT STEP 977000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 977000 FINISHED WRITING RESTART VELOCITIES SMD 977100 -11.221 -10.5316 1.80675 0 0 -430.752 PRESSURE: 977100 -12105.2 162.726 54.8468 162.726 -11797 150.448 64.1044 157.846 -14074 GPRESSURE: 977100 207.589 41.5575 60.8618 147.112 503.862 35.5633 7.55424 221.189 -1580.39 PRESSAVG: 977100 709.96 137.568 46.7547 137.568 660.366 87.5536 56.2851 88.1595 -1426.37 GPRESSAVG: 977100 704.061 127.754 41.573 144.029 651.249 67.4997 54.024 83.8544 -1423.63 ENERGY: 977100 6413.8807 12390.6756 5048.7961 251.8856 -113401.4128 1124.8939 1.2890 0.0000 35157.2046 -53012.7873 308.0256 -88169.9919 -52829.7235 308.8944 -12658.7240 -289.6476 456269.1304 -18.6810 -22.7730 SMD 977200 -10.9264 -10.5517 1.60028 0 0 -416.476 PRESSURE: 977200 -11538.9 189.227 73.7386 189.227 -11708.6 87.5565 80.2087 87.3464 -13303 GPRESSURE: 977200 697.358 126.295 291.201 325.017 613.361 -82.3162 308.418 -110.461 -1253.6 PRESSAVG: 977200 730.359 167.779 110.106 167.779 633.423 34.1069 116.474 37.2707 -1243.84 GPRESSAVG: 977200 732.509 169.281 116.593 152.274 639.108 35.103 127.567 44.4556 -1248.89 ENERGY: 977200 6305.4462 12277.8396 5108.3489 245.5287 -113327.5878 994.7434 0.3481 0.0000 35378.4820 -53016.8510 309.9643 -88395.3330 -52826.9785 309.6158 -12183.4960 19.0381 456357.2394 39.9797 40.9086 SMD 977300 -10.9646 -10.509 1.556 0 0 -413.469 PRESSURE: 977300 -11842 -92.419 -365.035 -92.419 -12156.7 238.986 -368.301 260.674 -13562.2 GPRESSURE: 977300 433.634 141.203 -352.819 153.004 190.541 193.66 -186.459 0.783792 -1200.05 PRESSAVG: 977300 659.694 71.968 -59.9966 71.968 605.144 34.5643 -65.4298 51.8697 -1336.63 GPRESSAVG: 977300 663.655 70.4884 -65.0457 81.7966 600.082 45.641 -77.4247 42.1249 -1334.64 ENERGY: 977300 6497.7129 12316.6395 5068.0629 240.7121 -113704.6256 1521.7235 1.2391 0.0000 35113.9195 -52944.6161 307.6463 -88058.5356 -52764.8299 309.3942 -12520.3105 -191.9566 456155.0975 -23.9322 -23.6338 SMD 977400 -11.2475 -10.5665 1.33627 0 0 -398.272 PRESSURE: 977400 -11663.2 -21.4394 93.4416 -21.4394 -12156.1 262.211 89.7526 280.707 -13629.2 GPRESSURE: 977400 231.474 75.9828 -0.588779 -59.2561 288.679 248.39 224.416 85.2166 -1540.82 PRESSAVG: 977400 593.953 104.816 33.3689 104.816 673.28 56.4273 27.1505 77.6735 -1256.37 GPRESSAVG: 977400 586.299 108.019 42.2272 101.413 686.675 53.2354 33.4093 81.2776 -1252.08 ENERGY: 977400 6426.4527 12342.8530 5075.1245 228.3361 -113283.2567 1049.8423 1.2101 0.0000 35109.4347 -53050.0032 307.6070 -88159.4380 -52869.4132 309.2016 -12482.8519 -340.2225 457039.7860 3.6218 6.9640 SMD 977500 -10.8339 -10.3961 1.43659 0 0 -405.312 PRESSURE: 977500 -11827.7 371.241 282.353 371.241 -11650.4 102.686 286.009 106.175 -12932.7 GPRESSURE: 977500 499.496 297.327 154.164 225.087 515.369 126.911 149.866 97.4629 -929.49 PRESSAVG: 977500 632.797 224.974 37.7284 224.974 563.19 125.953 34.5758 140.416 -1144.74 GPRESSAVG: 977500 627.313 231.968 36.388 218.179 560.134 131.518 35.982 134.216 -1146.59 ENERGY: 977500 6353.6293 12198.2123 5008.8155 236.1772 -113167.8437 1159.7234 0.6990 0.0000 35179.1019 -53031.4851 308.2174 -88210.5871 -52844.0184 308.6652 -12136.9312 28.4585 456866.0753 17.0816 13.6189 SMD 977600 -11.093 -10.5416 1.24447 0 0 -392.033 PRESSURE: 977600 -11741.3 138.912 -12.4897 138.912 -11761.7 273.101 -3.94077 282.219 -12914.8 GPRESSURE: 977600 778.33 84.0853 102.318 84.3901 550.958 311.851 -77.4232 156.506 -800.607 PRESSAVG: 977600 568.277 170.222 72.1885 170.222 570.954 155.397 77.647 163.128 -1137.93 GPRESSAVG: 977600 576.912 148.85 69.405 167.532 567.373 148.412 75.902 154.067 -1144.68 ENERGY: 977600 6382.7101 12201.6242 5062.3959 257.0974 -113508.8505 1406.3737 0.4515 0.0000 35169.6317 -53028.5661 308.1344 -88198.1978 -52841.7246 308.4391 -12139.2825 176.2270 456491.9168 0.4328 -0.1304 SMD 977700 -10.9504 -10.1293 1.49997 0 0 -409.854 PRESSURE: 977700 -11114 28.9404 31.2222 28.9404 -10989.7 -38.7971 41.5851 -30.6299 -13206.7 GPRESSURE: 977700 1127.77 -58.9556 166.868 -50.5278 1080.09 -7.11394 0.0888689 -66.0152 -762.681 PRESSAVG: 977700 513.99 102.561 -20.1204 102.561 672.74 14.2333 -9.56923 21.7562 -1191.49 GPRESSAVG: 977700 512.634 122.709 -18.0695 94.0249 672.844 5.94195 -11.4326 41.1229 -1188.17 ENERGY: 977700 6392.8312 12279.6918 5084.1658 242.9273 -113613.0227 1424.6600 1.0810 0.0000 35156.0354 -53031.6301 308.0153 -88187.6655 -52852.9263 308.5598 -11770.1523 481.7266 456143.6309 -1.5879 -0.8965 SMD 977800 -11.145 -10.3817 1.58798 0 0 -416.039 PRESSURE: 977800 -11566.6 533.753 -55.0844 533.753 -11816.2 -208.779 -60.5679 -198.705 -13518.6 GPRESSURE: 977800 535.263 102.331 -36.2269 86.0002 271.684 57.7745 88.5417 41.9771 -1379.9 PRESSAVG: 977800 623.741 213.071 42.8948 213.071 653.921 4.3248 47.6974 16.8282 -1292.7 GPRESSAVG: 977800 617.768 204.673 46.7461 230.525 656.168 13.0585 44.6563 20.7798 -1280.73 ENERGY: 977800 6454.6714 12325.2153 5072.0882 231.5304 -113523.5199 1320.5869 0.4345 0.0000 35080.0395 -53038.9536 307.3495 -88118.9932 -52860.1331 308.8430 -12300.4782 -190.9852 455007.7581 -5.0125 -2.2645 SMD 977900 -10.9336 -10.4355 1.83358 0 0 -433.172 PRESSURE: 977900 -11893.7 579.72 28.5868 579.72 -11691.7 -366.926 32.964 -364.349 -14146.7 GPRESSURE: 977900 586.616 71.6956 85.4312 331.45 621.054 -285.262 84.3461 -220.355 -1685.61 PRESSAVG: 977900 600.51 121.698 72.1395 121.698 675.826 86.0839 70.8499 88.2564 -1320.91 GPRESSAVG: 977900 608.061 117.68 62.6613 122.534 677.341 90.5636 67.5332 80.8787 -1320.76 ENERGY: 977900 6453.1879 12343.5466 5070.9016 246.2690 -113607.7043 1239.1952 0.4721 0.0000 35171.0371 -53083.0949 308.1468 -88254.1320 -52899.8641 309.5791 -12577.3725 -159.3138 455578.8810 -14.8590 -11.7853 SMD 978000 -11.1878 -10.4955 1.85451 0 0 -434.696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 978000 -11716.8 174.181 104.568 174.181 -12222.7 131.367 113.461 135.08 -13811.5 GPRESSURE: 978000 534.54 -17.4992 108.92 -21.8281 -93.3705 93.3295 62.402 149.755 -1632.56 PRESSAVG: 978000 705.643 148.596 133.192 148.596 625.86 72.8371 137.856 76.6671 -1217.16 GPRESSAVG: 978000 698.452 156.28 132.666 138.951 620.728 60.1754 144.044 66.7976 -1226.29 TIMING: 978000 CPU: 22724.1, 0.0232337/step Wall: 22724.1, 0.0232337/step, 32.411 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 978000 6429.1001 12214.3632 5073.9938 234.6536 -113447.7457 1172.3333 1.0176 0.0000 35225.7662 -53096.5179 308.6263 -88322.2841 -52916.9892 309.6422 -12583.6498 -397.1300 456590.0289 38.1132 30.9643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 978000 WRITING COORDINATES TO DCD FILE AT STEP 978000 WRITING COORDINATES TO RESTART FILE AT STEP 978000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 978000 FINISHED WRITING RESTART VELOCITIES SMD 978100 -11.03 -10.0125 1.42455 0 0 -404.893 PRESSURE: 978100 -12016.8 106.868 169.457 106.868 -11829.1 113.591 178.077 120.685 -13586.4 GPRESSURE: 978100 292.85 12.498 0.0555839 19.0412 339.154 -52.2344 105.993 178.7 -1547.07 PRESSAVG: 978100 722.69 57.6608 103.198 57.6608 482.283 -39.9412 112.048 -34.2256 -1246.25 GPRESSAVG: 978100 724.339 55.3796 101.793 72.5437 479.963 -36.5671 98.023 -31.1109 -1245.16 ENERGY: 978100 6382.8188 12320.4061 5085.0560 251.9079 -113449.6613 1114.9639 0.8164 0.0000 35161.8679 -53131.8242 308.0664 -88293.6922 -52940.0804 309.6410 -12477.4413 -305.0221 456174.9701 -13.7601 -13.6181 SMD 978200 -10.914 -10.4504 1.32566 0 0 -398.091 PRESSURE: 978200 -11599.7 230.391 262.702 230.391 -11724.7 -177.747 265.907 -176.184 -12974 GPRESSURE: 978200 555.287 101.44 28.2884 105.946 469.411 -176.537 184.622 68.1952 -972.691 PRESSAVG: 978200 645.712 174.786 72.9082 174.786 513.291 37.4568 77.5779 40.8187 -1134.84 GPRESSAVG: 978200 647.596 169.949 75.0989 174.643 520.569 34.6093 85.1695 42.8622 -1132.87 ENERGY: 978200 6429.2732 12309.4414 5046.0782 234.0165 -113574.5210 1303.6097 0.7122 0.0000 35219.7508 -53031.6389 308.5736 -88251.3897 -52844.5703 308.8571 -12099.4695 17.3356 454388.3092 8.0544 11.7662 SMD 978300 -11.0051 -10.1817 1.2435 0 0 -392.452 PRESSURE: 978300 -11644.2 -143.629 48.7485 -143.629 -11120.3 196.642 49.5952 197.761 -13202.2 GPRESSURE: 978300 702.443 77.6004 0.950546 -59.619 935.108 206.21 159.812 210.76 -1121.71 PRESSAVG: 978300 595.646 70.2007 -41.4795 70.2007 610.023 -28.3777 -40.7399 -29.0556 -1274.98 GPRESSAVG: 978300 603.344 69.2846 -35.658 69.5046 603.33 -18.7341 -34.5833 -24.2451 -1273.83 ENERGY: 978300 6442.0327 12106.0058 5085.3310 245.2243 -113569.0816 1326.5384 0.9494 0.0000 35289.4985 -53073.5016 309.1846 -88363.0001 -52888.0708 309.0965 -11988.9057 171.9466 455498.2275 -23.1031 -22.3868 SMD 978400 -10.8255 -10.3359 1.16033 0 0 -386.743 PRESSURE: 978400 -11633.3 211.139 -31.9296 211.139 -11251.1 178.664 -18.0124 169.802 -13265.6 GPRESSURE: 978400 907.645 59.556 9.83051 230.109 832.04 153.136 70.4097 -39.1103 -927.938 PRESSAVG: 978400 569.148 56.3056 -3.77149 56.3056 622.716 -76.7335 5.30664 -78.9768 -1141.78 GPRESSAVG: 978400 573.702 64.2821 -13.4055 52.4093 620.569 -82.6066 8.38571 -92.1997 -1144.26 ENERGY: 978400 6437.3028 12283.3434 5082.2047 241.3237 -113685.8430 1394.1342 2.2054 0.0000 35193.8077 -53051.5211 308.3463 -88245.3288 -52868.8326 308.9479 -12050.0127 270.5819 455622.8880 16.6939 16.6708 SMD 978500 -11.0946 -10.4167 1.47335 0 0 -408.561 PRESSURE: 978500 -11843.9 468.8 225.523 468.8 -11230.3 381.954 251.615 371.865 -13595 GPRESSURE: 978500 426.403 344.166 68.5018 394.135 608.08 225.352 -0.417335 315.069 -1395.6 PRESSAVG: 978500 636.625 18.9207 56.8955 18.9207 699.008 -55.8558 78.2098 -66.7772 -1306.23 GPRESSAVG: 978500 632.836 27.5353 58.7963 23.2849 701.467 -47.6657 68.0644 -65.6999 -1301.52 ENERGY: 978500 6457.9194 12304.7242 5047.5959 258.5206 -113464.5459 1167.2321 2.8827 0.0000 35205.6818 -53019.9892 308.4503 -88225.6710 -52832.7187 309.3320 -12223.0665 -120.3727 456154.1092 9.8002 10.9277 SMD 978600 -11.1388 -10.4127 1.42239 0 0 -405.09 PRESSURE: 978600 -11960.2 171.249 61.3455 171.249 -10796.1 -510.073 78.2136 -524.245 -12475.6 GPRESSURE: 978600 567.591 90.592 -21.4719 80.8452 1223.77 -223.542 75.1804 -254.234 -571.623 PRESSAVG: 978600 567.698 99.0363 -7.3889 99.0363 716.649 -62.368 17.6855 -75.517 -1225.81 GPRESSAVG: 978600 565.002 83.7196 -0.0523374 91.1318 705.541 -62.1312 21.3566 -63.4171 -1230.68 ENERGY: 978600 6449.1368 12296.9498 5080.9574 253.1582 -113437.8031 1321.4921 1.7061 0.0000 35006.8863 -53027.5163 306.7086 -88034.4026 -52837.7682 308.5386 -11743.9822 406.5784 456546.0280 19.5126 13.2870 SMD 978700 -10.9651 -10.5884 1.67456 0 0 -422.68 PRESSURE: 978700 -11660.8 279.303 160.444 279.303 -11174.2 42.5794 173.563 29.2182 -13135.1 GPRESSURE: 978700 676.865 111.329 22.7433 111.509 985.78 43.0443 -3.95366 -15.762 -1103.89 PRESSAVG: 978700 465.921 49.314 5.88688 49.314 687.294 -35.7907 15.751 -47.5744 -1236.72 GPRESSAVG: 978700 470.748 49.6144 7.54835 54.1839 698.32 -41.0018 12.3347 -55.1021 -1237.62 ENERGY: 978700 6445.9757 12144.1122 5089.0118 240.5667 -113544.6020 1343.9349 0.7370 0.0000 35228.1359 -53052.1277 308.6470 -88280.2636 -52857.6005 307.8015 -11990.0291 186.2520 456468.0225 -27.8346 -22.8496 SMD 978800 -11.3173 -10.3751 1.62161 0 0 -419.07 PRESSURE: 978800 -11965.6 280.285 349.913 280.285 -11085.9 -149.24 355.368 -153.05 -13409 GPRESSURE: 978800 290.672 58.3575 185.445 116.343 746.215 -46.0848 222.602 -82.3224 -1537.19 PRESSAVG: 978800 573.791 27.3616 -7.67734 27.3616 723.485 7.3916 4.66902 -1.74265 -1304.35 GPRESSAVG: 978800 572.327 33.2964 -6.61196 21.9078 722.524 9.59273 4.43607 3.48615 -1305.21 ENERGY: 978800 6525.6903 12278.3038 5085.0444 250.6605 -113754.6790 1384.1091 1.4224 0.0000 35174.5538 -53054.8947 308.1776 -88229.4485 -52873.0903 308.9200 -12153.5289 -166.7691 456321.3545 -2.3593 -3.4512 SMD 978900 -11.3039 -10.4741 2.04396 0 0 -448.484 PRESSURE: 978900 -11231.3 139.923 -137.555 139.923 -11120.4 -221.659 -133.759 -217.627 -13358.9 GPRESSURE: 978900 1049.6 96.4412 33.1161 40.5891 947.004 -120.27 127.804 -164.586 -1099.93 PRESSAVG: 978900 498.896 52.0414 -35.0983 52.0414 693.394 -50.9332 -31.4351 -49.9915 -1121.11 GPRESSAVG: 978900 499.772 51.762 -44.4063 43.5147 695.783 -47.023 -22.2371 -59.3592 -1116.7 ENERGY: 978900 6526.5224 12198.4744 5088.9185 255.0026 -113886.4644 1646.6664 0.8092 0.0000 35152.6418 -53017.4291 307.9856 -88170.0709 -52838.2141 308.8490 -11903.5334 298.8900 456045.4837 23.7282 26.2865 SMD 979000 -11.1944 -10.7164 1.79842 0 0 -431.494 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 979000 -11791.5 -59.0612 -191.226 -59.0612 -11973.1 -26.4523 -183.274 -22.3677 -13882.2 GPRESSURE: 979000 656.946 -72.857 5.73692 12.8217 445.92 -100.578 -120.954 -290.745 -1462.29 PRESSAVG: 979000 547.538 62.1283 -6.88713 62.1283 703.25 -14.7685 -0.415483 -8.55002 -1306.87 GPRESSAVG: 979000 549.711 59.8048 -5.78537 75.0094 700.619 -22.3665 -2.10335 0.314155 -1298.28 TIMING: 979000 CPU: 22747.3, 0.0232599/step Wall: 22747.3, 0.0232599/step, 32.4412 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 979000 6425.5234 12221.1079 5025.3284 254.6581 -113945.3981 1671.8464 1.2956 0.0000 35335.1303 -53010.5079 309.5844 -88345.6382 -52822.4083 310.0287 -12548.9247 -119.8066 456211.6793 -18.6942 -15.9832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 979000 WRITING COORDINATES TO DCD FILE AT STEP 979000 WRITING COORDINATES TO RESTART FILE AT STEP 979000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 979000 FINISHED WRITING RESTART VELOCITIES SMD 979100 -11.5713 -10.5083 2.16451 0 0 -456.999 PRESSURE: 979100 -11543.9 252.856 72.1959 252.856 -11427.1 236.252 74.3775 235.552 -13861.5 GPRESSURE: 979100 1116.49 5.90614 87.1294 -88.7508 1265.95 15.7265 -9.04661 159.365 -1150.55 PRESSAVG: 979100 614.83 83.4274 -38.7029 83.4274 687.118 43.0564 -30.9319 47.3823 -1250.76 GPRESSAVG: 979100 609.393 78.4017 -34.0218 85.6416 695.345 49.3425 -37.2813 36.3428 -1255.68 ENERGY: 979100 6435.7309 12242.0028 5120.6712 232.3757 -113769.7472 1513.1196 1.2086 0.0000 35226.1400 -52998.4985 308.6295 -88224.6385 -52813.4462 309.9134 -12277.4701 410.6293 456500.5200 17.0635 16.3524 SMD 979200 -11.4258 -10.7529 1.79043 0 0 -431.078 PRESSURE: 979200 -11941.9 345.254 47.9692 345.254 -11714.7 -169.253 57.8706 -173.272 -13556.5 GPRESSURE: 979200 728.742 300.429 -110.607 326.912 901.242 48.6587 99.5121 -253.073 -1067.62 PRESSAVG: 979200 533.337 80.2294 -10.7555 80.2294 578.109 10.81 -2.08763 7.60606 -1192.73 GPRESSAVG: 979200 532.983 81.9602 -21.4765 72.9057 566.856 19.2944 -7.00449 11.7894 -1201.96 ENERGY: 979200 6414.4296 12327.9705 5076.3136 241.0536 -113727.8447 1476.5737 0.8633 0.0000 35104.2180 -53086.4222 307.5613 -88190.6402 -52901.4590 308.6098 -12404.3855 187.4549 456891.1966 -27.0934 -34.0418 SMD 979300 -11.222 -10.5908 1.84721 0 0 -435.092 PRESSURE: 979300 -11310.9 194.689 160.73 194.689 -12125.2 65.4836 180.556 66.2352 -13670.5 GPRESSURE: 979300 832.772 184.35 50.302 258.748 380.363 32.5003 4.86873 226.605 -1383.09 PRESSAVG: 979300 645.261 157.705 -30.2172 157.705 609.926 41.9083 -12.2896 32.3355 -1229.31 GPRESSAVG: 979300 641.251 158.411 -22.7706 163.709 612.737 31.2924 -12.7409 49.1796 -1230.51 ENERGY: 979300 6424.2494 12229.4528 5061.2497 230.4407 -113728.9454 1390.1872 2.1209 0.0000 35271.6694 -53119.5754 309.0284 -88391.2448 -52933.1673 309.1292 -12368.8793 -56.6528 456673.5225 8.6269 7.8265 SMD 979400 -11.0781 -10.3114 1.595 0 0 -417.639 PRESSURE: 979400 -11111.4 1.08855 22.4375 1.08855 -10829 -55.2514 29.7548 -57.0146 -13014 GPRESSURE: 979400 918.564 -2.32579 -67.8839 48.9221 1268.04 -12.8828 112.268 114.088 -1097.56 PRESSAVG: 979400 591.306 149.635 -60.2178 149.635 692.768 6.69746 -46.5996 6.25095 -1239.63 GPRESSAVG: 979400 586.918 162.232 -61.9533 142.294 690.168 11.6645 -31.2301 -8.68544 -1234.72 ENERGY: 979400 6388.4275 12236.4483 5002.9253 252.6238 -113781.9102 1463.7000 0.9681 0.0000 35327.8975 -53108.9196 309.5211 -88436.8171 -52916.6918 309.2066 -11651.4419 363.0120 455723.5571 14.8134 14.1202 SMD 979500 -11.0558 -10.504 1.52579 0 0 -412.899 PRESSURE: 979500 -11081 217.813 -195.239 217.813 -10925.4 347.967 -192.968 345.308 -12921.1 GPRESSURE: 979500 942.932 307.75 -131.892 279.692 1038.33 177.441 118.664 93.7672 -998.075 PRESSAVG: 979500 507.598 202.434 -32.2513 202.434 661.077 24.9471 -28.498 21.0415 -1215.44 GPRESSAVG: 979500 520.463 193.039 -33.1234 206.215 661.279 12.6944 -22.2013 32.5089 -1220.92 ENERGY: 979500 6374.6035 12151.1670 5040.2961 245.8460 -113461.7005 1261.8863 1.0771 0.0000 35311.5387 -53075.2857 309.3777 -88386.8244 -52879.4412 309.0024 -11642.5006 327.7294 455714.8270 -15.5888 -13.0598 SMD 979600 -11.3948 -10.4542 1.57245 0 0 -416.21 PRESSURE: 979600 -10592.4 172.09 -50.0819 172.09 -11296.2 233.871 -34.2495 230.454 -12643.3 GPRESSURE: 979600 1085.84 185.672 -66.0376 243.334 870.619 65.9486 162.07 1.3014 -558.041 PRESSAVG: 979600 770.388 189.192 22.9399 189.192 592.664 -29.4751 33.6557 -30.7105 -1319.35 GPRESSAVG: 979600 760.516 188.434 32.6028 190.009 601.867 -19.9187 19.4966 -39.6364 -1308.25 ENERGY: 979600 6480.3519 12345.8305 5059.3422 239.1769 -113769.2725 1405.0376 1.6629 0.0000 35140.0980 -53097.7724 307.8757 -88237.8704 -52915.7303 309.0733 -11510.6263 466.1376 455146.7618 14.5684 18.0432 SMD 979700 -10.9218 -10.4303 1.67287 0 0 -423.257 PRESSURE: 979700 -11940.2 243.905 -262.396 243.905 -11553.6 -194.4 -245.338 -206.404 -14059.1 GPRESSURE: 979700 70.0993 117.758 176.867 70.9087 299.208 -193.854 -5.22143 -182.357 -1716.85 PRESSAVG: 979700 628.993 224.758 -70.9229 224.758 590.22 47.3494 -55.2191 38.6257 -1252.98 GPRESSAVG: 979700 638.305 227.936 -84.6961 222.108 590.294 45.1527 -45.4592 42.08 -1254.19 ENERGY: 979700 6433.9960 12194.0656 5095.3628 241.7099 -113479.4164 1053.4843 1.5170 0.0000 35362.6199 -53096.6609 309.8253 -88459.2808 -52900.8418 308.6670 -12517.6432 -449.1805 456878.5993 -11.2543 -8.5313 SMD 979800 -10.9409 -10.2321 1.40152 0 0 -404.473 PRESSURE: 979800 -12049.8 280.533 104.508 280.533 -11533.3 -306.779 109.512 -310.126 -13712.7 GPRESSURE: 979800 708.096 317.748 265.211 128.504 869.699 -184.72 191.965 -10.327 -1263.72 PRESSAVG: 979800 639.568 207.753 -61.8279 207.753 602.305 104.3 -48.4974 98.1395 -1276.16 GPRESSAVG: 979800 645.041 205.901 -49.2436 200.973 604.285 98.75 -55.2056 109.856 -1278.44 ENERGY: 979800 6472.6060 12378.4483 5043.4487 248.6183 -113843.2603 1353.7976 1.0947 0.0000 35228.0669 -53117.1797 308.6464 -88345.2467 -52929.0080 309.4693 -12431.9296 104.6918 455261.9842 -11.4296 -9.7051 SMD 979900 -11.2389 -10.1717 1.39416 0 0 -404.031 PRESSURE: 979900 -12215.4 148.482 -107.607 148.482 -11531.4 128.463 -93.6181 133.337 -13865.7 GPRESSURE: 979900 402.233 117.725 -121.957 -11.8539 861.632 253.501 -175.587 320.153 -1372.57 PRESSAVG: 979900 597.046 209.145 15.6491 209.145 677 145.653 23.5667 146.087 -1240.17 GPRESSAVG: 979900 581.954 217.397 7.04698 215.083 673.12 149.495 20.765 131.292 -1231.04 ENERGY: 979900 6512.6174 12230.4341 5054.2678 268.2471 -113372.1786 1051.6351 1.5332 0.0000 35179.2508 -53074.1931 308.2187 -88253.4439 -52889.4982 309.8776 -12537.4791 -36.2357 456491.3698 11.2909 8.0118 SMDTITLE: TS CURRENT_POSITION FORCE SMD 980000 -10.9408 -10.2002 1.12318 0 0 -385.274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 980000 -12223.3 249.704 -83.7985 249.704 -11261.5 -224.13 -76.6493 -218.266 -13189.7 GPRESSURE: 980000 254.881 127.371 6.6485 -15.1418 721.783 -170.399 -126.199 -15.6283 -1239.14 PRESSAVG: 980000 534.582 187.373 -48.1357 187.373 705.408 20.528 -40.4794 24.2357 -1206.11 GPRESSAVG: 980000 534.629 184.073 -50.0371 185.544 703.728 4.7464 -41.4869 32.0648 -1222.24 TIMING: 980000 CPU: 22770.7, 0.0233488/step Wall: 22770.7, 0.0233488/step, 32.5586 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980000 6439.1306 12281.9253 5050.8845 238.6105 -113335.5164 1134.8527 1.2388 0.0000 35068.8900 -53119.9840 307.2518 -88188.8741 -52930.6668 308.5237 -12224.8268 -87.4908 455115.5913 11.2933 5.3727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 980000 WRITING COORDINATES TO DCD FILE AT STEP 980000 WRITING COORDINATES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART VELOCITIES SMD 980100 -10.7907 -10.2617 1.33032 0 0 -399.735 PRESSURE: 980100 -11551.8 174.791 -6.38398 174.791 -11007.4 -40.8236 -2.79645 -39.8308 -13309.6 GPRESSURE: 980100 666.343 240.347 42.7896 136.825 835.287 126.72 52.3271 130.441 -1367.09 PRESSAVG: 980100 555.862 206.402 -22.2133 206.402 698.829 74.3407 -15.2159 78.6115 -1259.45 GPRESSAVG: 980100 563.492 201.389 -11.8918 197.878 694.239 94.3947 -8.8883 69.2829 -1259.74 ENERGY: 980100 6377.0775 12257.1369 5058.2755 238.5329 -113511.6467 1097.7044 0.2370 0.0000 35356.3196 -53126.3630 309.7701 -88482.6826 -52947.8774 309.2104 -11956.2627 44.8467 455302.6940 -1.5851 -0.6707 SMD 980200 -11.2443 -10.2835 1.08614 0 0 -382.839 PRESSURE: 980200 -11418 373.13 90.4277 373.13 -11957.3 -62.9621 88.8273 -46.4361 -12511.2 GPRESSURE: 980200 810.764 173.865 167.607 295.761 372.097 -124.939 -4.5753 -81.0559 -852.514 PRESSAVG: 980200 584.592 174.522 26.2917 174.522 643.865 134.48 29.7496 142.256 -1161.81 GPRESSAVG: 980200 589.175 174.683 25.145 189.105 644.509 124.108 16.5672 149.678 -1154.55 ENERGY: 980200 6331.4200 12217.8140 5007.2316 268.5989 -113486.8985 1240.2314 2.4674 0.0000 35245.9301 -53173.2051 308.8029 -88419.1352 -52987.7522 309.0542 -11962.1811 110.1158 454319.0635 22.2154 26.3775 LDB: ============= START OF LOAD BALANCING ============== 22819.7 LDB: ============== END OF LOAD BALANCING =============== 22819.7 SMD 980300 -11.7034 -9.89506 1.18797 0 0 -389.984 PRESSURE: 980300 -11749.5 259.295 -122.926 259.295 -11782.9 141.351 -129.642 143.324 -13279.3 GPRESSURE: 980300 493.883 145.418 -158.478 120.753 435.786 160.061 109.8 390.916 -1277.34 PRESSAVG: 980300 653.509 184.81 21.3069 184.81 517.957 92.2478 15.5928 102.574 -1172.98 GPRESSAVG: 980300 649.446 175.784 20.763 180.162 526.7 96.034 27.801 99.7394 -1172.77 ENERGY: 980300 6400.1646 12279.4796 4991.7386 232.5845 -113498.0425 1167.4670 0.8978 0.0000 35226.5556 -53199.1547 308.6332 -88425.7103 -53009.7416 308.6728 -12270.5611 -115.8902 455068.8992 -0.5048 1.1260 LDB: ============= START OF LOAD BALANCING ============== 22822 LDB: TIME 22822 LOAD: AVG 1.54644 MAX 1.58953 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26117 LDB: TIME 22822.1 LOAD: AVG 1.54644 MAX 1.58953 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26117 LDB: ============== END OF LOAD BALANCING =============== 22822.1 SMD 980400 -11.6695 -10.1524 1.03968 0 0 -379.75 PRESSURE: 980400 -11922.1 741.011 30.9877 741.011 -11620.4 55.5662 19.9126 58.8534 -13392.2 GPRESSURE: 980400 721.41 474.638 -21.2075 378.039 888.068 146.366 60.3275 146.559 -949.605 PRESSAVG: 980400 618.419 101.632 92.6568 101.632 588.558 150.895 84.3206 156.729 -1156.22 GPRESSAVG: 980400 632.008 105.013 93.4344 101.402 593.45 150.218 81.3597 158.147 -1143.4 ENERGY: 980400 6311.6638 12316.3046 5077.8349 263.3498 -113745.3493 1456.2736 1.3043 0.0000 35099.9292 -53218.6890 307.5237 -88318.6182 -53033.3223 309.2229 -12311.5786 219.9578 453844.7363 16.9181 27.3532 SMD 980500 -11.6373 -10.2023 1.40341 0 0 -405.091 PRESSURE: 980500 -11943.8 41.6451 -142.033 41.6451 -12552.7 434.617 -154.452 436.973 -13930 GPRESSURE: 980500 591.603 -209.32 45.3414 -197.503 239.252 208.54 -41.7715 266.862 -1526.38 PRESSAVG: 980500 626.203 168.568 -44.2575 168.568 651.886 116.309 -56.7593 119.182 -1287.31 GPRESSAVG: 980500 622.071 167.892 -48.5038 176.606 643.496 114.393 -55.0823 114.287 -1290.87 ENERGY: 980500 6427.5256 12309.9038 5035.2935 241.6185 -113481.9462 1070.5952 2.0271 0.0000 35229.4065 -53165.5761 308.6581 -88394.9826 -52980.7044 308.8849 -12808.8316 -231.8404 454949.9962 -3.0743 -8.4354 SMD 980600 -11.4977 -10.2772 1.43065 0 0 -407.053 PRESSURE: 980600 -11431.3 346.257 -144.007 346.257 -11619.8 378.944 -169.299 376.253 -12879 GPRESSURE: 980600 1059.61 216.76 63.6051 316.495 1319.4 162.977 -133.931 222.47 -471.955 PRESSAVG: 980600 706.271 188.088 -46.1127 188.088 495.843 171.275 -67.8169 172.045 -1236.43 GPRESSAVG: 980600 697.883 189.911 -43.1282 184.42 491.195 180.831 -73.8488 178.742 -1240.37 ENERGY: 980600 6362.1943 12390.1431 5060.7279 250.0343 -113894.5988 1389.0076 1.8983 0.0000 35246.7676 -53193.8257 308.8103 -88440.5933 -53010.8682 308.5596 -11976.7310 635.6845 453387.4533 -11.4387 -17.0978 SMD 980700 -11.3034 -10.5349 1.70491 0 0 -426.178 PRESSURE: 980700 -11846.6 143.476 192.198 143.476 -12029.4 26.9788 183.419 25.1638 -13561.4 GPRESSURE: 980700 386.867 161.074 225.915 136.773 752.143 -128.879 171.505 -94.6523 -1352.31 PRESSAVG: 980700 691.769 137.465 8.74686 137.465 577.882 52.1805 -4.59529 47.9446 -1129.79 GPRESSAVG: 980700 682.916 135.405 4.43659 141.759 579.495 42.7523 -4.43566 41.0726 -1134.64 ENERGY: 980700 6407.3326 12257.5435 5068.9181 237.7551 -113593.8474 1111.2363 1.2592 0.0000 35331.7229 -53178.0798 309.5546 -88509.8027 -52994.5501 308.6528 -12479.1386 -71.0991 454988.9062 46.6215 42.5903 SMD 980800 -11.1936 -10.8508 1.64249 0 0 -421.911 PRESSURE: 980800 -12070 -456.815 235.243 -456.815 -11304.1 -14.4409 238.049 -24.3044 -12846 GPRESSURE: 980800 232.007 -279.498 126.897 -264.641 962.64 -196.472 218.467 4.22285 -1019.97 PRESSAVG: 980800 404.563 125.249 99.9281 125.249 691.096 146.992 97.2635 148.371 -1132.77 GPRESSAVG: 980800 414.259 115.684 105.248 123.279 684.451 148.493 96.3674 142.966 -1142.42 ENERGY: 980800 6329.6853 12330.8295 5062.3263 257.6464 -113817.9487 1311.4895 0.6311 0.0000 35202.8834 -53322.4572 308.4258 -88525.3406 -53139.3846 308.7711 -12073.3717 58.2272 453449.9412 -12.3690 -14.5695 SMD 980900 -11.4283 -10.5777 2.12515 0 0 -455.515 PRESSURE: 980900 -11669.4 352.868 346.5 352.868 -10998.4 -8.26962 341.852 -21.535 -12548.7 GPRESSURE: 980900 735.922 114.156 154.404 133.547 1323.84 -244.934 207.412 20.3855 -713.237 PRESSAVG: 980900 320.686 67.4361 74.8033 67.4361 774.875 129.501 73.5546 117.884 -1060.28 GPRESSAVG: 980900 322.097 82.7176 71.2837 58.5267 781.155 127.065 73.9408 118.26 -1051.62 ENERGY: 980900 6341.0366 12251.4779 5113.0156 256.7380 -113650.0159 1287.4824 1.6362 0.0000 35054.4681 -53344.1612 307.1254 -88398.6293 -53156.1061 307.7875 -11738.8283 448.8422 454251.3789 11.7611 17.2094 SMD 981000 -11.0722 -10.5619 1.87183 0 0 -437.984 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 981000 -12285.3 -1.61138 88.3103 -1.61138 -11743.3 552.549 92.8062 531.897 -13214.5 GPRESSURE: 981000 -215.301 -189.126 37.4585 -59.8287 527.122 194.184 29.436 309.522 -1394.07 PRESSAVG: 981000 378.363 23.0465 -0.678981 23.0465 645.756 180.123 -3.2393 163.368 -1047.39 GPRESSAVG: 981000 383.251 27.3805 2.51888 23.3642 645.133 178.8 -1.36815 162.566 -1044.28 TIMING: 981000 CPU: 22793.9, 0.0232476/step Wall: 22793.9, 0.0232476/step, 32.411 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 981000 6398.9036 12337.4614 5090.0832 262.7027 -113425.4018 928.0584 2.9642 0.0000 35044.1309 -53361.0975 307.0349 -88405.2283 -53174.5872 308.2734 -12414.3802 -360.7482 455928.7082 -7.7567 -5.2993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 981000 WRITING COORDINATES TO DCD FILE AT STEP 981000 WRITING COORDINATES TO RESTART FILE AT STEP 981000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 981000 FINISHED WRITING RESTART VELOCITIES SMD 981100 -11.3746 -10.6062 1.80581 0 0 -433.466 PRESSURE: 981100 -12143.4 -83.5587 100.882 -83.5587 -11716.5 294.637 109.897 271.036 -13021.8 GPRESSURE: 981100 346.898 35.7786 26.5694 171.19 608.292 -59.439 4.10087 -167.118 -1097.01 PRESSAVG: 981100 430.94 20.1759 0.284774 20.1759 602.809 123.57 10.1154 100.706 -1101.38 GPRESSAVG: 981100 427.634 19.6349 1.88321 36.2298 605.564 134.632 10.8885 97.0306 -1097.6 ENERGY: 981100 6348.3365 12214.5516 5092.2443 231.7243 -113831.9147 1229.5701 3.1762 0.0000 35321.2996 -53391.0121 309.4633 -88712.3118 -53204.0718 307.9211 -12293.9036 -47.2721 454961.9218 -22.5430 -21.4669 SMD 981200 -11.3465 -10.281 1.60725 0 0 -419.74 PRESSURE: 981200 -12085.4 -182.967 -50.3119 -182.967 -11602.3 161.851 -44.2246 161.028 -13384.8 GPRESSURE: 981200 608.676 77.6974 -97.5201 -61.9221 517.333 86.1156 60.8924 252.869 -1325.83 PRESSAVG: 981200 447.824 88.3051 7.58516 88.3051 644.417 97.7038 11.4387 84.3822 -997.655 GPRESSAVG: 981200 449.33 78.0625 10.6836 82.4646 651.998 94.155 9.17394 96.6759 -1007.38 ENERGY: 981200 6412.4186 12177.0793 5100.3524 242.6636 -113926.6312 1475.3230 2.0395 0.0000 35153.4384 -53363.3164 307.9926 -88516.7547 -53173.3809 308.6120 -12357.5122 -66.6060 455164.8344 31.5290 31.3150 SMD 981300 -11.3117 -10.2762 1.62408 0 0 -420.979 PRESSURE: 981300 -12734.2 -157.236 -87.5811 -157.236 -11404.1 -0.188339 -89.2731 3.75868 -13278 GPRESSURE: 981300 181.123 -37.0725 114.32 45.7909 673.813 -21.7036 100.181 14.6818 -1147.98 PRESSAVG: 981300 495.287 198.95 4.07681 198.95 577.28 56.1722 6.67506 57.5281 -1160.47 GPRESSAVG: 981300 497.277 206.604 2.74972 189 564.369 53.2037 10.523 69.7244 -1150.16 ENERGY: 981300 6354.4022 12337.9922 5078.6248 244.8004 -113656.9459 1172.5089 1.5345 0.0000 35138.8842 -53328.1986 307.8650 -88467.0828 -53140.2727 308.5418 -12472.1154 -97.6812 455104.7592 -29.3019 -29.5036 SMD 981400 -11.3255 -10.4925 1.17092 0 0 -389.563 PRESSURE: 981400 -12350.8 -15.1506 165.113 -15.1506 -11550.3 -4.78656 169.937 -1.51171 -12203.2 GPRESSURE: 981400 499.411 -172.693 236.315 21.5737 886.316 -8.78131 247.676 -46.312 -349.17 PRESSAVG: 981400 451.441 51.3078 -41.8507 51.3078 682.571 60.8852 -37.8724 67.6365 -1079.26 GPRESSAVG: 981400 448.6 49.0141 -49.3116 60.378 682.11 62.0138 -31.7458 57.361 -1088.56 ENERGY: 981400 6336.6502 12265.7512 5065.6325 258.6829 -113875.9566 1377.4891 2.7848 0.0000 35208.5890 -53360.3770 308.4758 -88568.9660 -53172.4046 308.4327 -12034.7611 345.5191 454074.6206 18.2511 14.0490 SMD 981500 -11.1053 -10.556 1.53809 0 0 -415.143 PRESSURE: 981500 -11557.5 170.038 22.9595 170.038 -11301.4 -42.4996 30.2607 -34.7902 -12591.9 GPRESSURE: 981500 607.255 10.473 -109.928 37.4243 591.869 19.6089 -25.8624 72.11 -699.32 PRESSAVG: 981500 492.129 136.618 31.2662 136.618 594.661 68.3098 40.2462 74.0205 -1128 GPRESSAVG: 981500 483.569 132.61 32.7038 130.128 596.555 67.8156 33.0889 60.5447 -1121.54 ENERGY: 981500 6324.7412 12290.1189 4997.8633 250.7800 -113697.8772 1223.9692 2.1940 0.0000 35213.8416 -53394.3690 308.5218 -88608.2106 -53208.0629 307.5625 -11816.9175 166.6014 455404.6859 -13.7380 -13.8061 SMD 981600 -10.8224 -10.2677 1.40971 0 0 -406.293 PRESSURE: 981600 -12054.7 199.211 -68.6528 199.211 -11855.4 133.435 -61.5675 133.248 -13445.4 GPRESSURE: 981600 273.677 80.4684 -72.2632 189.404 203.018 -73.608 1.50182 279.02 -1537.12 PRESSAVG: 981600 554.332 144.949 -67.9607 144.949 678.057 -16.0107 -61.7519 -13.4465 -1203.05 GPRESSAVG: 981600 561.03 145.511 -66.0329 141.769 685.293 -18.8172 -52.911 9.93221 -1197.49 ENERGY: 981600 6451.3855 12243.0797 5059.2836 253.7325 -113284.8960 979.5454 1.3286 0.0000 34937.4549 -53359.0857 306.1003 -88296.5406 -53173.8256 308.1520 -12451.8432 -353.4736 455466.2626 9.7797 16.2763 SMD 981700 -10.9312 -10.2137 1.60097 0 0 -419.651 PRESSURE: 981700 -12028.3 88.6776 -73.451 88.6776 -11461.4 102.319 -60.7438 87.3652 -13936.1 GPRESSURE: 981700 545.413 97.7935 28.7986 86.4572 790.479 97.5302 119.74 35.6016 -1346.08 PRESSAVG: 981700 508.132 104.649 47.5715 104.649 658.952 -38.0076 59.1669 -44.5102 -1140.88 GPRESSAVG: 981700 519.469 114.334 50.7249 122.421 652.448 -31.2922 50.166 -62.095 -1139.26 ENERGY: 981700 6351.3120 12288.9895 5094.3167 279.3205 -113299.4798 1077.4183 1.3272 0.0000 34858.8146 -53347.9809 305.4113 -88206.7955 -53161.1387 307.3697 -12475.2687 -3.3968 454748.4445 8.7335 10.8844 SMD 981800 -11.1665 -9.98944 1.31965 0 0 -400.175 PRESSURE: 981800 -11671.6 -113.378 -480.005 -113.378 -11769.6 -137.493 -469.507 -151.729 -13658.9 GPRESSURE: 981800 468.358 -146.013 -128.787 -47.4042 634.482 -62.0708 -146.825 -113.149 -1240.93 PRESSAVG: 981800 532.699 21.3613 22.3192 21.3613 772.565 -79.5932 33.8159 -94.2218 -1301.49 GPRESSAVG: 981800 523.15 20.5115 17.238 4.62603 765.613 -85.8476 43.3096 -92.8923 -1307.87 ENERGY: 981800 6427.9723 12299.9998 5084.4682 259.3234 -113546.7514 1083.6281 1.1715 0.0000 35156.9541 -53233.2341 308.0234 -88390.1882 -53047.5656 307.7205 -12366.7048 -46.0311 454469.2299 1.2593 -6.3697 SMD 981900 -11.1865 -9.98777 1.60662 0 0 -420.183 PRESSURE: 981900 -11720.7 -100.374 -54.5442 -100.374 -11781.4 14.1608 -57.3679 12.1104 -14053.4 GPRESSURE: 981900 147.815 -46.6744 18.2003 -94.2191 374.532 58.8563 -23.3115 77.2239 -1803.69 PRESSAVG: 981900 727.851 51.8835 -40.8109 51.8835 665.725 -134.006 -39.6664 -142.313 -1315.17 GPRESSAVG: 981900 729.815 46.5485 -42.8109 50.7865 661.996 -132.217 -52.4232 -127.436 -1313.29 ENERGY: 981900 6387.4952 12232.5884 5007.1965 261.3125 -113385.8598 1070.2119 0.6826 0.0000 35253.0031 -53173.3697 308.8649 -88426.3728 -52986.4435 308.5920 -12518.5024 -427.1152 455724.9426 26.1365 26.1719 SMD 982000 -10.8859 -10.248 1.73505 0 0 -429.175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 982000 -11390.5 271.367 -15.1342 271.367 -11325.2 201.582 -18.153 200.296 -12953.4 GPRESSURE: 982000 745.626 179.813 -12.8472 310.033 971.088 261.848 127.702 146.266 -709.741 PRESSAVG: 982000 536.154 127.703 -35.3345 127.703 655.241 -27.0597 -43.5316 -28.6723 -1289.41 GPRESSAVG: 982000 548.141 131.504 -30.6583 132.517 662.216 -29.837 -43.2913 -37.6323 -1286.94 TIMING: 982000 CPU: 22817.1, 0.0231595/step Wall: 22817.1, 0.0231595/step, 32.2818 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 982000 6451.3776 12293.7364 5036.2894 255.8957 -113767.5259 1251.4066 0.3424 0.0000 35165.7156 -53312.7621 308.1001 -88478.4778 -53124.6467 308.2824 -11889.6970 335.6578 455411.3655 -32.6733 -25.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 982000 WRITING COORDINATES TO DCD FILE AT STEP 982000 WRITING COORDINATES TO RESTART FILE AT STEP 982000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 982000 FINISHED WRITING RESTART VELOCITIES SMD 982100 -11.2697 -10.4919 1.51183 0 0 -413.736 PRESSURE: 982100 -11388.2 -84.4552 -659.443 -84.4552 -11415.9 251.456 -659.984 255.096 -13306.6 GPRESSURE: 982100 652.688 78.4908 -433.914 48.3282 815.965 166.88 -392.907 55.7271 -1191.06 PRESSAVG: 982100 559.035 102.017 -137.863 102.017 611.507 62.611 -136.55 62.2784 -1246.87 GPRESSAVG: 982100 544.272 105.822 -136.623 109.88 612.495 75.9255 -129.491 52.3367 -1247.84 ENERGY: 982100 6372.0004 12304.4004 5045.9603 262.0555 -113576.7005 1173.6442 0.6698 0.0000 35227.2323 -53190.7374 308.6391 -88417.9696 -52999.7925 308.0945 -12036.9045 92.5316 455729.7037 -25.4417 -30.3580 SMD 982200 -11.1464 -10.1643 1.73056 0 0 -429.002 PRESSURE: 982200 -12182.7 96.8874 -562.779 96.8874 -11684.1 93.8638 -557.686 91.1472 -12587.3 GPRESSURE: 982200 246.761 69.7347 -369.155 56.1402 352.799 109.454 -322.094 182.932 -581.3 PRESSAVG: 982200 547.997 17.374 -129.147 17.374 523.739 22.2758 -127.218 22.5369 -1125.39 GPRESSAVG: 982200 548.833 10.9554 -135.884 19.6548 526.68 14.7214 -125.153 28.7124 -1134.88 ENERGY: 982200 6389.3022 12324.6377 5112.2691 268.9750 -113847.6908 1200.3553 1.1833 0.0000 35351.5878 -53199.3804 309.7286 -88550.9682 -53008.5718 309.6904 -12151.3709 6.0869 455294.6978 -17.8845 -19.7887 SMD 982300 -11.0488 -10.2758 1.87692 0 0 -439.241 PRESSURE: 982300 -11939.3 332.604 -470.452 332.604 -11001.2 -299.262 -460.409 -307.286 -13343.9 GPRESSURE: 982300 323.62 300.2 -132.726 229.282 773.87 -72.651 -434.024 -54.4402 -1187.07 PRESSAVG: 982300 535.635 76.5231 -197.719 76.5231 606.739 -83.4366 -190.066 -89.7623 -1229.05 GPRESSAVG: 982300 541.891 74.3091 -190.471 64.6539 599.523 -87.9969 -191.403 -85.4856 -1215.56 ENERGY: 982300 6393.9108 12323.4799 5110.8427 250.2350 -113555.7869 1135.2730 0.8012 0.0000 35154.5407 -53186.7036 308.0022 -88341.2443 -53003.3931 309.4301 -12094.7782 -29.8595 456166.0000 -28.8931 -24.7162 SMD 982400 -11.415 -10.823 1.52709 0 0 -415.005 PRESSURE: 982400 -11864.9 156.007 -37.5442 156.007 -11082.9 28.0751 -28.6737 23.1828 -13319.6 GPRESSURE: 982400 514.852 84.662 189.66 304.828 1143.64 86.872 -74.4209 208.147 -1126.36 PRESSAVG: 982400 432.658 77.7959 -94.6725 77.7959 724.303 -30.5926 -82.2313 -40.166 -1114.67 GPRESSAVG: 982400 432.087 88.7094 -93.9853 76.746 734.612 -27.6952 -91.3986 -45.1618 -1118.48 ENERGY: 982400 6545.6975 12185.3102 5103.7871 260.1553 -113577.3643 1246.1490 0.5430 0.0000 35095.7135 -53140.0086 307.4868 -88235.7222 -52967.4643 308.8829 -12089.1413 177.3762 455658.7552 14.0976 16.0734 SMD 982500 -11.0784 -10.4656 1.72895 0 0 -429.099 PRESSURE: 982500 -11884.1 -135.121 -96.0322 -135.121 -11263.8 -12.2747 -88.726 -28.3007 -13452.8 GPRESSURE: 982500 792.282 -119.716 -159.189 -35.2802 1081.07 -86.771 -84.8668 139.505 -1014.42 PRESSAVG: 982500 453.006 99.7176 -166.314 99.7176 644.36 -53.1918 -155.817 -62.3919 -1139.48 GPRESSAVG: 982500 453.896 84.6353 -167.939 105.604 646.443 -53.7772 -149.991 -59.3156 -1144.32 ENERGY: 982500 6438.3350 12459.0913 5037.9738 259.0255 -114011.1586 1480.3441 1.0888 0.0000 35210.6822 -53124.6180 308.4941 -88335.3001 -52940.2184 309.5259 -12200.2267 286.3122 455054.3366 -14.0384 -14.6603 SMD 982600 -10.8368 -9.85864 2.12168 0 0 -456.455 PRESSURE: 982600 -12097.7 168.501 -289.288 168.501 -11366.6 -371.01 -279.297 -388.068 -14080.9 GPRESSURE: 982600 413.192 -12.7577 -185.958 286.274 761.688 -175.95 -132.82 -399.364 -1792.7 PRESSAVG: 982600 611.1 127.852 -63.4222 127.852 721.791 -17.615 -52.8471 -30.2877 -1194.36 GPRESSAVG: 982600 609.242 135.775 -59.7646 120.63 721.687 -22.2142 -49.5167 -28.784 -1190.09 ENERGY: 982600 6371.2255 12375.5953 5053.7673 243.2260 -113781.4888 1267.6413 1.2680 0.0000 35319.4664 -53149.2990 309.4472 -88468.7654 -52963.9439 309.5652 -12515.1009 -205.9404 455723.0109 46.1779 46.9458 SMD 982700 -11.2921 -10.4913 1.57166 0 0 -418.309 PRESSURE: 982700 -12015.1 328.991 112.714 328.991 -12031.9 54.1901 129.206 51.0223 -13157.3 GPRESSURE: 982700 511.259 201.825 202.029 257.473 313.992 -40.0711 211.979 66.8889 -1105.77 PRESSAVG: 982700 633.486 199.782 -185.243 199.782 595.458 16.9471 -171.961 4.11519 -1216.38 GPRESSAVG: 982700 640.326 188.035 -188.256 217.136 585.501 27.9926 -167.9 -1.43009 -1216.32 ENERGY: 982700 6424.5934 12241.6070 5068.0965 270.3837 -113816.7749 1355.5781 1.0322 0.0000 35347.2983 -53108.1857 309.6910 -88455.4840 -52921.9409 309.6259 -12401.4278 -93.5064 455152.3623 4.1884 3.1676 SMD 982800 -11.4114 -10.2301 1.3488 0 0 -402.895 PRESSURE: 982800 -11657.7 359.751 -239.809 359.751 -11710 -13.6117 -222.176 -21.0778 -12790.4 GPRESSURE: 982800 835.242 233.563 -135.2 165.629 796.722 -108.048 -43.2974 -30.7716 -742.104 PRESSAVG: 982800 491.486 156.009 -51.0811 156.009 591.789 60.0047 -33.8903 55.3628 -1136.62 GPRESSAVG: 982800 484.803 155.882 -55.3731 146.792 598.909 54.3964 -41.1984 51.4695 -1137.65 ENERGY: 982800 6374.7034 12446.2435 5053.2604 247.9998 -113903.7807 1503.9280 1.6095 0.0000 35180.3319 -53095.7041 308.2282 -88276.0361 -52912.1578 310.0029 -12052.7070 296.6202 455245.1468 -17.7797 -17.9793 SMD 982900 -11.4701 -9.73364 1.55507 0 0 -417.296 PRESSURE: 982900 -11821 92.685 -13.5891 92.685 -11661.3 249.063 4.89606 231.39 -12924.1 GPRESSURE: 982900 463.436 127.881 47.1617 136.654 453.025 131.111 88.1312 182.465 -1120.03 PRESSAVG: 982900 524.13 207.695 -60.2328 207.695 656.079 -34.021 -45.0427 -43.1834 -1078.36 GPRESSAVG: 982900 519.825 216.079 -54.5573 200.757 653.983 -33.2003 -46.9541 -32.6551 -1084.56 ENERGY: 982900 6318.6919 12210.2729 5092.5686 254.1145 -113298.0189 1150.1939 1.3522 0.0000 35222.5947 -53048.2302 308.5985 -88270.8249 -52865.0956 309.9423 -12135.4693 -67.8571 456003.3153 33.9492 29.7498 SMD 983000 -11.2094 -9.83233 1.12838 0 0 -387.719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 983000 -11971.9 340.779 -43.9573 340.779 -12073.8 196.048 -33.2991 183.596 -13028.2 GPRESSURE: 983000 302.378 140.916 31.7583 94.5468 224.658 85.4324 50.4523 -14.5004 -1095.37 PRESSAVG: 983000 469.713 192.564 -8.18278 192.564 587.996 119.828 5.29555 104.399 -1062.17 GPRESSAVG: 983000 466.02 195.229 -0.977764 189.234 590.204 118.869 -0.783475 102.274 -1056.16 TIMING: 983000 CPU: 22840.3, 0.0232134/step Wall: 22840.3, 0.0232134/step, 32.3505 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 983000 6390.9221 12404.7666 5071.6322 271.2178 -113500.7877 1086.0472 0.5004 0.0000 35215.1012 -53060.6001 308.5328 -88275.7014 -52879.1266 309.8863 -12357.9490 -189.4452 454856.7180 -1.4857 0.0221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 983000 WRITING COORDINATES TO DCD FILE AT STEP 983000 WRITING COORDINATES TO RESTART FILE AT STEP 983000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 983000 FINISHED WRITING RESTART VELOCITIES SMD 983100 -10.7608 -10.5568 1.55299 0 0 -417.29 PRESSURE: 983100 -11474 107.557 -502.984 107.557 -11723.2 -331.833 -483.402 -345.491 -12688.7 GPRESSURE: 983100 911.831 143.964 -229.912 -20.5641 701.009 -409.773 -311.959 -251.638 -758.883 PRESSAVG: 983100 455.213 138.401 -4.08181 138.401 580.798 -67.3055 12.7513 -80.0156 -1027.25 GPRESSAVG: 983100 461.513 134.315 -10.3778 139.445 579.486 -67.1802 17.9634 -82.1581 -1027.7 ENERGY: 983100 6398.6508 12292.1993 5104.1642 263.0648 -113335.6382 1287.5009 0.4517 0.0000 34942.1185 -53047.4881 306.1411 -87989.6066 -52858.2356 309.9013 -11961.9698 284.6521 453642.6800 2.9186 4.4315 SMD 983200 -10.8597 -9.99031 1.8422 0 0 -437.454 PRESSURE: 983200 -11935.2 179.454 -574.968 179.454 -11999.9 20.5386 -556.395 16.0701 -12838.9 GPRESSURE: 983200 258.7 116.092 -102.517 90.9781 308.21 -54.962 -354.758 -48.6188 -1071.06 PRESSAVG: 983200 569.092 45.4755 -147.339 45.4755 573.323 -58.3276 -130.659 -65.8648 -1101.02 GPRESSAVG: 983200 567.699 57.9588 -138.496 56.2092 572.322 -56.6106 -124.77 -63.5319 -1095.69 ENERGY: 983200 6411.5065 12299.6709 5068.9801 258.3259 -113574.8347 1185.5022 0.9708 0.0000 35382.4562 -52967.4222 309.9991 -88349.8784 -52774.4993 309.4999 -12257.9911 -168.0491 454210.8449 13.8000 14.7776 SMD 983300 -10.9311 -10.5299 1.69497 0 0 -427.294 PRESSURE: 983300 -11409.4 444.816 -296.497 444.816 -11293.6 -187.056 -287.021 -185.223 -12719 GPRESSURE: 983300 724.553 253.434 -229.336 298.912 877.257 -108.743 -235.109 -176.682 -702.557 PRESSAVG: 983300 573.725 159.828 -146.784 159.828 672.23 -62.9081 -131.682 -63.8495 -1217.2 GPRESSAVG: 983300 577.538 149.677 -158.318 154.273 671.308 -63.7442 -133.029 -58.8139 -1217.82 ENERGY: 983300 6315.8211 12247.2354 5045.7691 269.3624 -113379.9086 1138.2920 0.9091 0.0000 35383.5599 -52978.9596 310.0087 -88362.5195 -52785.9865 308.9816 -11807.3539 299.7510 454811.7872 9.5842 10.3409 SMD 983400 -11.4051 -10.4868 1.22943 0 0 -395.018 PRESSURE: 983400 -11921.7 496.77 1.97077 496.77 -12240.8 -8.1672 1.84925 -9.87093 -13241 GPRESSURE: 983400 459.713 214.784 -59.2368 263.024 211.439 -16.5598 30.3343 -121.946 -1179.75 PRESSAVG: 983400 576.547 195.224 -91.6126 195.224 559.692 -79.6542 -81.4022 -80.1451 -1195.32 GPRESSAVG: 983400 571.093 200.383 -97.4922 193.583 567.376 -71.1286 -81.731 -86.7697 -1194.26 ENERGY: 983400 6446.7053 12254.5677 5127.6317 247.8263 -113622.9512 1325.1158 0.2946 0.0000 35357.0279 -52863.7819 309.7763 -88220.8098 -52677.7977 309.0749 -12467.8514 -169.5343 455754.2135 -19.6944 -18.5985 SMD 983500 -11.5356 -9.45737 1.89013 0 0 -440.992 PRESSURE: 983500 -11397.9 512.18 -352.172 512.18 -11851.6 93.9534 -354.074 97.1719 -13320.5 GPRESSURE: 983500 682.892 383.478 -251.907 311.321 653.924 78.8825 -165.109 -50.4907 -889.395 PRESSAVG: 983500 617.748 168.257 -116.768 168.257 604.526 -74.01 -118.748 -74.2158 -1168.3 GPRESSAVG: 983500 617.504 172.739 -108.833 173.732 600.584 -84.732 -124.156 -80.15 -1169.84 ENERGY: 983500 6390.8055 12291.7675 5075.5724 247.8735 -113304.8763 1175.6675 0.3916 0.0000 35099.5348 -53023.2636 307.5203 -88122.7985 -52839.2275 308.9750 -12189.9840 149.1403 456353.3875 17.9920 16.0828 SMD 983600 -11.3 -9.52241 1.61239 0 0 -421.764 PRESSURE: 983600 -11554.4 41.9915 -335.832 41.9915 -12204.4 -446.098 -331.337 -447.594 -13585.4 GPRESSURE: 983600 699.316 13.0495 -267.879 153.801 235.855 -294.749 -263.155 -234.703 -1466.73 PRESSAVG: 983600 649.091 94.7555 -16.2421 94.7555 564.142 -76.487 -16.0436 -77.0064 -1202.58 GPRESSAVG: 983600 655.494 98.6829 -16.5136 103.022 556.851 -64.0461 -14.0815 -73.0718 -1207.47 ENERGY: 983600 6295.9557 12304.6163 5061.3627 239.7983 -113304.0676 1087.8387 0.1220 0.0000 35402.1337 -52912.2402 310.1715 -88314.3740 -52724.1603 309.0117 -12448.0744 -177.1872 456176.9089 3.5505 1.6240 SMD 983700 -11.6788 -10.0925 1.94334 0 0 -444.828 PRESSURE: 983700 -11696.1 138.525 -190.422 138.525 -11933.3 -176.759 -178.826 -175.149 -13523.6 GPRESSURE: 983700 560.701 191.63 -122.139 75.0964 511.457 13.5909 -103.615 -159.639 -1368.86 PRESSAVG: 983700 628.7 174.075 -96.1376 174.075 589.201 -47.5373 -87.4122 -44.7704 -1230.78 GPRESSAVG: 983700 627.017 170.652 -98.6406 162.682 594.001 -47.2419 -84.6249 -45.9511 -1235.23 ENERGY: 983700 6460.0353 12258.4046 5072.4460 250.4571 -113647.5834 1501.5025 0.2019 0.0000 35308.3418 -52796.1943 309.3497 -88104.5360 -52610.5891 310.1127 -12384.3439 -98.9007 455966.0720 -4.2942 -4.7379 SMD 983800 -10.9484 -10.4527 2.01935 0 0 -450.179 PRESSURE: 983800 -11210.1 173.338 -289.522 173.338 -11945.4 -54.676 -267.324 -53.0083 -14118.1 GPRESSURE: 983800 984.755 238.904 -29.3896 278.293 471.511 26.2922 -68.5726 -180.275 -1482.96 PRESSAVG: 983800 709.383 66.3708 -167.025 66.3708 627.114 -81.1728 -151.217 -80.7862 -1249.32 GPRESSAVG: 983800 705.558 59.8938 -168.833 77.0078 622.024 -83.28 -146.933 -81.8861 -1239.47 ENERGY: 983800 6356.1398 12253.7191 5096.7937 255.2955 -113535.0254 1271.4133 0.9264 0.0000 35404.5522 -52896.1853 310.1927 -88300.7375 -52712.3765 309.9332 -12424.5369 -8.8995 455636.8079 29.0574 29.3716 SMD 983900 -11.1016 -10.4878 2.1032 0 0 -456.074 PRESSURE: 983900 -11322.2 213.107 -269.4 213.107 -11408.2 -155.002 -248.152 -157.531 -13541.5 GPRESSURE: 983900 821.686 154.656 51.1377 153.377 999.266 90.3159 -219.441 23.1563 -1221.48 PRESSAVG: 983900 679.791 173.264 -86.0073 173.264 603.945 -16.868 -60.6219 -18.7811 -1270.22 GPRESSAVG: 983900 688.074 166.478 -86.1625 171.484 611.148 -25.7239 -61.1419 -19.1842 -1276.96 ENERGY: 983900 6362.9412 12195.2811 5062.9032 249.8637 -113572.0065 1519.5005 1.4212 0.0000 35354.6744 -52825.4212 309.7557 -88180.0957 -52642.3816 310.3214 -12090.6267 199.8237 456038.7956 4.5063 7.4206 SMD 984000 -11.2081 -10.304 1.80402 0 0 -435.357 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 984000 -11918.6 505.118 -60.6749 505.118 -11858 10.143 -36.6879 -2.93201 -13525.9 GPRESSURE: 984000 208.218 337.354 -57.8498 419.382 460.858 184.56 -12.6727 -97.3967 -1507.89 PRESSAVG: 984000 694.035 120.237 -94.7836 120.237 619.154 -3.12715 -72.2749 -11.3214 -1320.38 GPRESSAVG: 984000 682.974 125.993 -95.3922 110.619 615.208 3.4505 -77.8744 -14.6494 -1322.8 TIMING: 984000 CPU: 22863.5, 0.0231678/step Wall: 22863.5, 0.0231678/step, 32.2805 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 984000 6337.0273 12310.4894 5109.5813 265.1154 -113505.4689 1271.0897 1.4814 0.0000 35243.1029 -52967.5816 308.7781 -88210.6845 -52777.5386 308.8319 -12434.1757 -279.6046 456469.2526 -2.3978 -8.2072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 984000 WRITING COORDINATES TO DCD FILE AT STEP 984000 WRITING COORDINATES TO RESTART FILE AT STEP 984000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 984000 FINISHED WRITING RESTART VELOCITIES SMD 984100 -11.3048 -10.4388 1.84346 0 0 -438.167 PRESSURE: 984100 -11617.3 101.254 130.185 101.254 -12157.9 4.67874 155.761 -1.56197 -13571.1 GPRESSURE: 984100 567.213 121.555 176.594 176.458 312.341 -71.4898 203.715 -72.6919 -1499.78 PRESSAVG: 984100 696.729 199.846 -133.543 199.846 627.303 11.7394 -109.585 2.02543 -1194.43 GPRESSAVG: 984100 711.305 203.13 -130.026 200.907 622.771 1.5224 -101.432 1.31734 -1191.53 ENERGY: 984100 6460.9754 12266.9799 5033.8906 244.0002 -113519.3360 1328.6694 1.3860 0.0000 35210.5826 -52972.8519 308.4932 -88183.4345 -52783.9749 310.0274 -12448.7787 -206.7411 456241.7679 43.2005 47.5159 SMD 984200 -11.1555 -10.3572 1.72375 0 0 -429.919 PRESSURE: 984200 -11764.6 423.594 275.576 423.594 -11004.5 308.044 302.394 301.137 -13162.2 GPRESSURE: 984200 849.989 224.343 377.649 317.782 1062.02 328.816 416.001 149.572 -1198.88 PRESSAVG: 984200 630.352 153.1 42.7732 153.1 629.831 32.0914 70.8974 25.6941 -1320.15 GPRESSAVG: 984200 630.341 140.654 31.694 150.849 631.071 39.0196 67.6417 29.1266 -1319.89 ENERGY: 984200 6437.0249 12164.3194 5061.7849 238.6513 -113599.9062 1421.7427 1.4861 0.0000 35344.5098 -52930.3872 309.6666 -88274.8970 -52746.7206 309.6796 -11977.0963 237.7114 455818.1404 -19.9884 -19.4920 LDB: ============= START OF LOAD BALANCING ============== 22912.5 LDB: ============== END OF LOAD BALANCING =============== 22912.5 SMD 984300 -10.8986 -10.5579 1.84327 0 0 -438.292 PRESSURE: 984300 -11963.2 263.998 158.866 263.998 -11068.8 59.365 176.198 60.1998 -13413 GPRESSURE: 984300 679.896 307.373 146.502 227.921 1234.98 151.103 104.203 109.645 -1144.11 PRESSAVG: 984300 471.546 116.586 14.2942 116.586 762.41 43.7813 40.8964 40.5978 -1260.1 GPRESSAVG: 984300 474.246 120.052 31.8898 119.321 762.286 37.2143 29.7711 45.9472 -1256.12 ENERGY: 984300 6385.6017 12329.7082 5047.5283 240.3212 -113800.1165 1477.9764 1.1459 0.0000 35297.2999 -53020.5348 309.2530 -88317.8347 -52833.2519 309.4829 -12148.3407 256.9227 455191.5842 -8.7152 -6.5292 LDB: ============= START OF LOAD BALANCING ============== 22914.9 LDB: TIME 22914.9 LOAD: AVG 1.53892 MAX 1.60656 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25684 LDB: TIME 22914.9 LOAD: AVG 1.53892 MAX 1.60656 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25684 LDB: ============== END OF LOAD BALANCING =============== 22914.9 SMD 984400 -10.923 -10.6047 1.45757 0 0 -411.564 PRESSURE: 984400 -11943.7 -182.982 67.4673 -182.982 -11542.6 26.4794 90.3832 37.8941 -13885.2 GPRESSURE: 984400 850.687 -104.953 148.976 -115.073 767.806 98.8013 104.548 201.072 -1454.66 PRESSAVG: 984400 548.547 72.882 85.8519 72.882 760.47 25.3697 104.262 30.7059 -1269.7 GPRESSAVG: 984400 533.112 85.1976 79.2269 74.1086 764.453 32.6661 113.794 30.6253 -1269.04 ENERGY: 984400 6304.1416 12357.9231 5049.4172 239.2449 -113690.7081 1393.6819 1.2932 0.0000 35333.6606 -53011.3456 309.5716 -88345.0062 -52821.4914 310.2557 -12457.1582 54.6108 456020.6916 13.1060 9.5087 SMD 984500 -10.8822 -10.3486 2.17453 0 0 -461.447 PRESSURE: 984500 -11594.8 -246.52 -217.789 -246.52 -10905.9 314.971 -206.939 338.002 -13075.5 GPRESSURE: 984500 1087.76 -10.4055 -21.8811 -68.9032 1175.02 226.867 -65.1218 180.856 -1026.12 PRESSAVG: 984500 641.775 31.2385 203.02 31.2385 678.548 53.756 221.069 74.1268 -1358.68 GPRESSAVG: 984500 644.418 17.2754 199.835 35.9305 668.849 45.9317 217.165 76.4873 -1364.72 ENERGY: 984500 6349.7817 12308.7124 5102.7591 252.3965 -113771.1108 1459.8163 1.1009 0.0000 35282.2172 -53014.3268 309.1208 -88296.5439 -52829.5222 309.6323 -11858.7495 412.2180 456287.4621 -12.7875 -17.1519 SMD 984600 -10.9567 -10.5412 1.77443 0 0 -433.718 PRESSURE: 984600 -11850.2 125.374 -139.362 125.374 -11524.4 12.5327 -127.012 36.671 -14311 GPRESSURE: 984600 45.0268 93.0196 -8.00167 -35.6832 411.625 -12.9311 -93.32 55.9416 -2353.41 PRESSAVG: 984600 525.403 -48.8063 64.8161 -48.8063 680.033 75.2985 79.188 100.741 -1137.78 GPRESSAVG: 984600 520.331 -42.2537 63.2058 -52.7842 679.395 80.209 83.2941 93.0052 -1138.12 ENERGY: 984600 6454.2046 12501.3249 5017.0896 233.2068 -113392.6349 1041.0392 1.8200 0.0000 35102.9728 -53040.9769 307.5504 -88143.9497 -52852.6933 308.7223 -12561.8589 -632.2524 456468.0719 22.5510 20.5358 SMD 984700 -10.8342 -10.4161 1.59379 0 0 -421.236 PRESSURE: 984700 -11010.2 -80.9837 -34.635 -80.9837 -10665.8 81.5198 -36.0041 88.1165 -12664.6 GPRESSURE: 984700 983.127 -58.2875 116.006 21.0972 1052.46 196.75 232.476 164.374 -929.277 PRESSAVG: 984700 551.734 -57.148 -6.16865 -57.148 643.721 51.2463 2.07069 70.0037 -1286.43 GPRESSAVG: 984700 553.789 -51.2086 -6.43019 -58.0015 647.993 54.6091 4.53386 71.7701 -1285.32 ENERGY: 984700 6272.1368 12187.7015 5085.9043 255.7414 -113539.7410 1363.5824 1.2501 0.0000 35245.6344 -53127.7900 308.8003 -88373.4244 -52932.3978 309.2142 -11446.8713 368.7709 456427.8679 -30.3234 -27.8444 SMD 984800 -11.1633 -10.0216 1.56799 0 0 -419.514 PRESSURE: 984800 -11508.4 -435.569 152.565 -435.569 -11715 -98.3473 164.604 -96.2813 -13817.6 GPRESSURE: 984800 530.809 -139.474 119.874 -53.0431 109.056 35.2662 158.431 105.173 -1860.7 PRESSAVG: 984800 649.672 57.6869 41.8518 57.6869 629.687 30.5725 40.7801 32.3946 -1202.13 GPRESSAVG: 984800 652.434 61.7112 44.7637 65.9663 639.895 23.0888 27.3886 33.4068 -1200.51 ENERGY: 984800 6330.4754 12245.3715 5072.0377 250.6762 -113202.9920 1105.2942 1.5827 0.0000 35250.1613 -52947.3930 308.8400 -88197.5543 -52759.9736 309.4943 -12347.0303 -406.9440 457175.5840 25.7417 30.6070 SMD 984900 -11.1623 -10.1058 1.48023 0 0 -413.486 PRESSURE: 984900 -11725.5 195.627 147.404 195.627 -11549.2 -73.4939 153.853 -72.6532 -13494.6 GPRESSURE: 984900 602.544 273.022 164.485 312.219 845.454 -36.8837 244.015 140.097 -1222.39 PRESSAVG: 984900 566.945 80.7923 96.7201 80.7923 520.39 41.7525 106.375 40.1364 -1197.22 GPRESSAVG: 984900 568.087 66.5262 95.1963 84.122 526.99 36.4152 107.715 42.1798 -1191.43 ENERGY: 984900 6339.2727 12247.8791 5111.2616 262.2284 -113639.1350 1282.8571 1.1713 0.0000 35315.5937 -53078.8710 309.4133 -88394.4647 -52889.5117 309.5392 -12256.4063 75.2027 455801.9507 -36.6288 -32.1178 SMD 985000 -10.9429 -10.6035 1.43673 0 0 -410.533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 985000 -12305.3 143.701 -103.305 143.701 -11672.9 -53.3497 -115.092 -47.5302 -13271.5 GPRESSURE: 985000 299.613 132.58 -173.818 123.206 933.512 74.2127 -177.801 166.027 -1158.18 PRESSAVG: 985000 546.761 159.509 109.581 159.509 546.768 88.3355 106.882 94.2324 -1126.6 GPRESSAVG: 985000 554.569 156.256 107.817 152.046 538.082 95.7319 104.308 95.6085 -1138.75 TIMING: 985000 CPU: 22886.8, 0.0233405/step Wall: 22886.8, 0.0233405/step, 32.5146 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 985000 6360.6163 12326.4831 5046.3056 240.1911 -113485.1933 1224.4466 0.9979 0.0000 35311.9513 -52974.2012 309.3814 -88286.1525 -52789.2803 309.4983 -12416.5329 24.9822 456841.3597 -11.0229 -15.3648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 985000 WRITING COORDINATES TO DCD FILE AT STEP 985000 WRITING COORDINATES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART VELOCITIES SMD 985100 -11.1665 -10.41 1.5954 0 0 -421.626 PRESSURE: 985100 -12021 160.869 47.4864 160.869 -11182 -11.9365 42.9658 -1.86583 -13392.4 GPRESSURE: 985100 383.969 18.119 -163.496 23.1772 1150.97 48.5766 -91.7002 -1.63688 -1240.56 PRESSAVG: 985100 519.018 25.0476 35.6723 25.0476 659.758 48.6543 31.6629 54.0941 -1207.98 GPRESSAVG: 985100 511.197 31.5869 33.9822 29.7 652.536 53.8074 40.8089 59.1318 -1207.2 ENERGY: 985100 6515.3921 12254.8608 5128.6145 247.8217 -113613.9643 1320.2196 1.1122 0.0000 35168.5325 -52977.4109 308.1248 -88145.9434 -52800.7396 310.6135 -12198.4831 98.1274 455734.6822 -9.7343 -14.4891 SMD 985200 -11.7381 -10.3111 1.8292 0 0 -437.94 PRESSURE: 985200 -11932.1 169.718 240.063 169.718 -11561.3 51.6958 236.693 67.0119 -13188.7 GPRESSURE: 985200 467.71 335.43 53.1742 47.815 598.382 32.2795 0.335437 161.123 -1165.41 PRESSAVG: 985200 607.203 101.554 62.7044 101.554 640.828 54.9623 59.7177 66.757 -1099.42 GPRESSAVG: 985200 601.161 104.64 68.4831 87.43 632.934 55.0775 62.2417 63.2209 -1095.59 ENERGY: 985200 6378.8267 12308.2990 5066.4431 250.5436 -113320.3150 1094.1565 1.3171 0.0000 35294.0952 -52926.6338 309.2249 -88220.7290 -52736.7320 309.1218 -12227.3932 -33.1058 455976.8115 49.5376 46.1698 SMD 985300 -11.036 -10.3939 1.60865 0 0 -422.686 PRESSURE: 985300 -11386.6 -29.4262 102.58 -29.4262 -11692.7 -177.529 94.0791 -170.663 -13269.5 GPRESSURE: 985300 462.442 180.79 -95.5428 144.222 310.224 119.393 -189.728 -194.216 -1356.59 PRESSAVG: 985300 486.342 144.951 111.817 144.951 542.968 2.13344 109.457 12.1784 -1090.66 GPRESSAVG: 985300 481.602 142.856 108.183 160.422 554.699 0.683267 106.508 8.05158 -1097.29 ENERGY: 985300 6397.0553 12345.0060 5030.6403 267.7529 -113294.5155 1039.7939 1.1605 0.0000 35193.6629 -53019.4438 308.3450 -88213.1067 -52828.8748 309.2039 -12116.2421 -194.6413 455930.3281 -20.4486 -20.3310 SMD 985400 -10.9591 -10.491 1.79657 0 0 -435.812 PRESSURE: 985400 -11466.9 -211.411 44.3278 -211.411 -11407.9 -176.514 40.9884 -173.886 -12999.8 GPRESSURE: 985400 488.802 -174.382 126.79 -61.3771 641.026 -138.905 -29.5356 -200.67 -835.528 PRESSAVG: 985400 454.936 63.5004 -5.36764 63.5004 578.071 -50.5596 -13.4218 -43.9527 -1090.77 GPRESSAVG: 985400 464.494 68.7418 -12.2209 54.2624 575.634 -52.2442 -0.00370366 -37.5559 -1085.02 ENERGY: 985400 6294.6113 12348.6070 5078.7186 264.5903 -113464.1803 1344.8114 0.5599 0.0000 35197.0048 -52935.2769 308.3743 -88132.2817 -52751.4542 310.3602 -11958.1923 98.1000 456027.5266 -19.2547 -14.9651 SMD 985500 -11.0956 -10.3239 1.74703 0 0 -432.439 PRESSURE: 985500 -11564.5 -436.13 -117.834 -436.13 -11561.6 68.8191 -122.441 72.1401 -13530.8 GPRESSURE: 985500 422.962 -60.3976 -79.2208 -166.831 315.951 161.477 -70.1497 -65.2496 -1299.4 PRESSAVG: 985500 517 5.36022 49.9878 5.36022 733.24 -34.9778 47.4 -33.4357 -1288.52 GPRESSAVG: 985500 524.198 2.98861 63.2089 19.4904 732.968 -31.384 36.6516 -41.6001 -1277.74 ENERGY: 985500 6374.5390 12317.2595 5062.4240 253.2032 -113556.5541 1219.1660 0.5672 0.0000 35345.7992 -52983.5960 309.6779 -88329.3952 -52790.4379 309.9200 -12218.9442 -186.8275 456738.7014 -12.7598 -6.8581 SMD 985600 -11.2453 -10.2853 1.66589 0 0 -426.871 PRESSURE: 985600 -12040.4 -319.405 163.233 -319.405 -11875.5 86.6034 156.351 76.7583 -13450.9 GPRESSURE: 985600 265.103 -120.347 101.68 -119.16 350.797 15.8347 179.705 55.7838 -1237.49 PRESSAVG: 985600 495.156 -46.7598 54.8225 -46.7598 561.663 -9.28846 45.898 -10.6126 -1067.86 GPRESSAVG: 985600 492.065 -35.2367 55.7932 -48.7541 567.47 -26.6179 47.3337 -4.28456 -1080.62 ENERGY: 985600 6418.9359 12275.9932 5040.8993 274.3760 -113471.1516 1219.9458 0.5249 0.0000 35205.4831 -53034.9936 308.4485 -88240.4766 -52854.5824 309.4574 -12455.6075 -207.1957 456771.5435 -3.6800 -7.0282 SMD 985700 -10.9205 -10.3521 1.86497 0 0 -440.773 PRESSURE: 985700 -11826.8 -36.0068 51.7082 -36.0068 -11445.2 -211.232 52.524 -212.119 -13700.6 GPRESSURE: 985700 828.88 5.10283 143.541 -0.430871 953.533 157.79 40.1985 55.1261 -1383.42 PRESSAVG: 985700 492.07 -21.5753 39.6954 -21.5753 740.503 -25.4259 36.9819 -28.3953 -1155.74 GPRESSAVG: 985700 495.274 -34.3772 41.5212 -28.3163 744.495 -15.0152 32.6599 -36.5134 -1154.37 ENERGY: 985700 6395.5959 12365.8278 5126.4727 260.0533 -113801.8878 1397.3005 0.3683 0.0000 35192.5909 -53063.6784 308.3356 -88256.2692 -52882.6206 309.1757 -12324.2184 132.9987 455699.1922 25.6103 28.4658 SMD 985800 -11.3073 -10.2679 1.8387 0 0 -439.017 PRESSURE: 985800 -12668 -212.505 -24.0084 -212.505 -11751.9 -232.206 -22.5481 -233.157 -13089.6 GPRESSURE: 985800 94.9989 32.0591 256.172 28.2396 694.188 -10.0519 69.0668 125.659 -867.945 PRESSAVG: 985800 441.705 -41.2979 81.0122 -41.2979 763.53 -83.0463 80.9523 -82.7892 -1225.46 GPRESSAVG: 985800 438.208 -41.9871 76.4772 -41.9914 759.996 -86.9577 86.9612 -78.8878 -1217.67 ENERGY: 985800 6449.5509 12233.7358 5088.3513 240.9004 -113535.7337 1266.7348 0.3776 0.0000 35146.0729 -53110.0100 307.9280 -88256.0828 -52921.6538 309.2862 -12503.1751 -26.2526 455658.4402 -6.7424 -6.4882 SMD 985900 -11.1969 -10.1669 2.02986 0 0 -452.368 PRESSURE: 985900 -12209.6 -276.001 -2.07969 -276.001 -11303.6 -231.069 -3.32857 -221.798 -13323.7 GPRESSURE: 985900 430.095 -70.6292 104.76 -168.538 1151.5 149.127 209.614 23.3917 -1204.9 PRESSAVG: 985900 470.916 -19.8424 128.978 -19.8424 722.112 46.0693 128.716 50.3929 -1040.84 GPRESSAVG: 985900 466.637 -11.7105 126.372 -23.1395 715.521 48.034 122.052 48.8443 -1051.55 ENERGY: 985900 6399.7824 12349.6872 5019.8679 245.7556 -113399.5274 1115.0640 0.5398 0.0000 35245.5809 -53023.2496 308.7999 -88268.8305 -52837.0808 309.3410 -12278.9976 125.5640 455766.8109 50.7295 43.5351 SMD 986000 -10.7834 -10.7362 1.3554 0 0 -405.577 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 986000 -12103.5 249.796 186.839 249.796 -12351.9 424.469 196.478 426.035 -13452.9 GPRESSURE: 986000 340.738 166.702 197.824 145.999 254.992 446.918 343.429 319.118 -1379.95 PRESSAVG: 986000 504.173 -10.2223 121.223 -10.2223 698.005 8.58401 126.186 13.902 -1163.68 GPRESSAVG: 986000 500.822 -16.0486 114.101 -9.3391 699.395 11.6366 128.756 7.78258 -1159.21 TIMING: 986000 CPU: 22910, 0.0232341/step Wall: 22910, 0.0232341/step, 32.36 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 986000 6428.0836 12363.0748 5072.2095 260.6541 -113793.1658 1253.5524 0.8179 0.0000 35383.8098 -53030.9636 310.0109 -88414.7734 -52837.1834 310.6332 -12636.0990 -261.4072 455357.4491 12.8342 13.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 986000 WRITING COORDINATES TO DCD FILE AT STEP 986000 WRITING COORDINATES TO RESTART FILE AT STEP 986000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 986000 FINISHED WRITING RESTART VELOCITIES SMD 986100 -11.6423 -10.2544 1.2589 0 0 -398.941 PRESSURE: 986100 -11146.1 193.056 103.641 193.056 -11478.9 135.761 95.8061 143.107 -12285.1 GPRESSURE: 986100 1034.4 82.1892 127.051 213.447 785.872 400.209 86.4541 172.267 -671.193 PRESSAVG: 986100 452.889 73.3037 92.7855 73.3037 525.597 71.6335 88.7938 78.6596 -1075.69 GPRESSAVG: 986100 457.643 58.9206 96.7154 78.6199 526.296 77.7612 99.8536 87.0823 -1077.79 ENERGY: 986100 6286.1880 12251.3746 5078.1738 254.4615 -113588.5945 1379.6888 0.7512 0.0000 35198.0298 -53139.9268 308.3832 -88337.9566 -52953.2761 309.4605 -11636.6942 383.0251 455255.8805 -32.4010 -31.2826 SMD 986200 -11.4456 -9.96018 1.39243 0 0 -408.289 PRESSURE: 986200 -11874.1 201.298 56.135 201.298 -12315.9 121.363 48.3277 120.757 -13063.8 GPRESSURE: 986200 483.553 201.696 154.019 204.371 246.222 127.61 101.262 205.788 -1127.99 PRESSAVG: 986200 594.794 104.22 153.267 104.22 566.374 99.8236 147.942 103.734 -1073.13 GPRESSAVG: 986200 599.483 112.521 160.091 98.2314 566.996 88.3456 141.333 98.3329 -1075.93 ENERGY: 986200 6393.4442 12354.9470 5107.6281 253.4278 -113489.7728 1169.6927 0.5278 0.0000 35103.7470 -53106.3582 307.5572 -88210.1053 -52922.2552 308.6475 -12417.9312 -132.7392 455969.3054 29.3467 30.1840 SMD 986300 -11.2265 -10.5801 1.36929 0 0 -406.75 PRESSURE: 986300 -11905.7 265.302 60.018 265.302 -12192.7 397.086 50.335 402.396 -13636.9 GPRESSURE: 986300 680.942 49.0806 -50.5249 49.9576 251.622 401.259 -79.5378 180.18 -1435.87 PRESSAVG: 986300 464.158 31.5135 68.4959 31.5135 584.526 -20.2239 60.2441 -17.8244 -1038.12 GPRESSAVG: 986300 459.942 42.1619 67.804 23.0731 586.309 -13.9633 52.583 -24.8935 -1033.56 ENERGY: 986300 6346.5749 12255.3993 5011.6937 261.2977 -113616.5475 1156.2011 0.3927 0.0000 35447.9204 -53137.0679 310.5726 -88584.9883 -52951.1658 309.4177 -12578.4515 -167.7686 455678.6256 3.5215 4.2308 SMD 986400 -10.8597 -10.6839 1.57268 0 0 -420.951 PRESSURE: 986400 -11748.8 286.447 -50.9643 286.447 -11190.2 92.9609 -55.8188 97.5193 -13221.2 GPRESSURE: 986400 484.963 133.426 -105.347 -31.1514 862.461 110.956 -186.834 74.777 -1161.3 PRESSAVG: 986400 541.913 -7.37315 112.519 -7.37315 722.474 151.155 107.66 156.656 -1197.96 GPRESSAVG: 986400 544.214 -15.0226 104.988 -3.95521 725.982 154.18 109.507 164.805 -1207.13 ENERGY: 986400 6396.6530 12252.1369 5054.9949 250.8743 -113675.9384 1232.1024 0.5913 0.0000 35357.8418 -53130.7438 309.7834 -88488.5856 -52936.7957 309.0496 -12053.3899 62.0404 455547.5150 22.1431 21.0216 SMD 986500 -11.5235 -10.6232 1.70902 0 0 -430.494 PRESSURE: 986500 -11970.9 161.509 338.158 161.509 -12339.9 39.4489 333.351 46.3886 -13737.5 GPRESSURE: 986500 284.879 -133.723 189.985 -138.908 82.2811 53.772 154.391 -128.262 -1295.99 PRESSAVG: 986500 595.392 49.2886 132.537 49.2886 594.002 -24.6799 125.745 -16.3725 -1226.27 GPRESSAVG: 986500 590.014 51.2889 143.484 48.5607 594.126 -26.4789 127.596 -17.0752 -1217.83 ENERGY: 986500 6440.5817 12407.5258 5123.8036 237.5483 -113645.8514 1197.5017 0.4836 0.0000 35144.1386 -53094.2681 307.9111 -88238.4067 -52908.7912 309.2581 -12682.7715 -309.6111 455021.6636 -12.2917 -11.2311 SMD 986600 -10.9083 -10.9296 1.5657 0 0 -420.605 PRESSURE: 986600 -11678.3 45.2305 360.641 45.2305 -11712.2 -30.1135 367.309 -20.343 -13174.3 GPRESSURE: 986600 776.714 -69.5608 155.229 -16.0415 1033.15 -14.7144 163.076 -25.6914 -1145.69 PRESSAVG: 986600 577.355 -43.4369 198.329 -43.4369 554.828 58.3452 199.378 66.9791 -1130.6 GPRESSAVG: 986600 583.533 -40.1335 192.23 -42.4111 551.118 59.7781 191.175 70.3553 -1136.52 ENERGY: 986600 6435.1456 12251.9503 5078.9121 266.8058 -113762.5715 1354.2426 0.8300 0.0000 35316.5605 -53058.1245 309.4217 -88374.6850 -52874.6298 309.1358 -12188.2262 221.3936 455108.2839 0.5271 -0.6224 SMD 986700 -11.5263 -10.5669 2.06818 0 0 -455.586 PRESSURE: 986700 -10880.3 58.0262 203.43 58.0262 -11548 336.005 201.276 344.547 -13047 GPRESSURE: 986700 935.064 189.893 106.748 86.2519 518.081 215.085 259.626 331.842 -1264.86 PRESSAVG: 986700 645.768 -1.90374 62.514 -1.90374 627.402 81.5271 60.8623 95.3567 -1222.25 GPRESSAVG: 986700 632.054 6.80781 64.3933 3.70194 617.378 76.9003 65.5542 99.4384 -1219.66 ENERGY: 986700 6345.8231 12237.0217 5032.1969 236.1228 -113580.5014 1390.1091 0.4718 0.0000 35279.0009 -53059.7551 309.0927 -88338.7560 -52875.1665 309.3115 -11825.1440 62.7621 455276.5557 16.9724 9.9222 SMD 986800 -11.4958 -10.2709 2.22759 0 0 -466.732 PRESSURE: 986800 -11382.7 -314.564 340.287 -314.564 -11874.9 -340.977 340.441 -346.202 -13378.5 GPRESSURE: 986800 697.496 35.0908 300.296 147.368 411.485 -155.406 253.811 -422.05 -1395.05 PRESSAVG: 986800 567.155 -24.1785 149.11 -24.1785 586.274 35.815 147.728 37.7682 -1161.49 GPRESSAVG: 986800 572.736 -30.15 145.664 -13.3431 588.233 43.7447 156.303 28.3911 -1152.57 ENERGY: 986800 6336.4257 12289.5411 5088.9452 241.0892 -113544.7752 1287.4165 0.8090 0.0000 35199.5279 -53101.0206 308.3964 -88300.5484 -52910.1411 308.7499 -12212.0370 -95.3569 455949.3076 -2.6866 2.7989 SMD 986900 -11.5261 -10.7072 1.98378 0 0 -449.861 PRESSURE: 986900 -10837.6 -75.1926 140.513 -75.1926 -11273.7 -40.8282 141.256 -45.3288 -13072 GPRESSURE: 986900 845.164 10.257 140.536 32.4361 1045.99 -73.8502 22.8274 -121.458 -848.519 PRESSAVG: 986900 642.993 94.7197 60.6331 94.7197 585.411 -86.6419 59.3195 -89.8699 -1290.49 GPRESSAVG: 986900 644.766 95.4424 58.9634 85.8006 597.138 -78.4457 68.0065 -91.3582 -1289.62 ENERGY: 986900 6389.6683 12207.7606 5103.4320 248.1567 -113504.2491 1388.9390 0.9593 0.0000 35061.4668 -53103.8665 307.1868 -88165.3333 -52927.2365 308.2895 -11727.7518 347.5432 456635.5963 -20.6959 -15.9062 SMD 987000 -11.5792 -10.2982 1.51719 0 0 -417.513 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 987000 -11780.6 62.2653 39.7539 62.2653 -11655.6 -18.9247 50.8072 -21.7799 -13578.6 GPRESSURE: 987000 249.036 195.729 27.7476 89.1783 488.51 -33.1085 106.692 153.693 -1536.5 PRESSAVG: 987000 581.841 38.491 5.54908 38.491 540.585 -130.542 11.1107 -134.598 -1160.81 GPRESSAVG: 987000 575.754 37.0654 8.34911 33.2949 534.709 -130.883 1.11905 -128.959 -1166.71 TIMING: 987000 CPU: 22933.3, 0.023238/step Wall: 22933.3, 0.023238/step, 32.3589 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 987000 6364.3058 12341.1790 5063.1664 234.0659 -113767.6358 1400.5311 1.0542 0.0000 35249.9156 -53113.4177 308.8378 -88363.3333 -52928.4379 308.3420 -12338.2603 -266.3187 455690.1066 -12.7947 -18.7505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 987000 WRITING COORDINATES TO DCD FILE AT STEP 987000 WRITING COORDINATES TO RESTART FILE AT STEP 987000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 987000 FINISHED WRITING RESTART VELOCITIES SMD 987100 -11.2897 -10.689 2.14072 0 0 -460.904 PRESSURE: 987100 -11619.5 -26.554 15.1266 -26.554 -10841.8 -725.129 17.1231 -721.221 -12986.5 GPRESSURE: 987100 512.329 -17.4441 94.2275 -61.6079 1166.21 -366.074 212.755 -357.365 -810.26 PRESSAVG: 987100 542.125 -64.6857 56.0504 -64.6857 660.351 -69.5935 60.911 -67.806 -1222.8 GPRESSAVG: 987100 546.59 -67.6991 66.0824 -72.5989 679.083 -75.6927 57.9618 -73.8519 -1225.7 ENERGY: 987100 6390.9537 12281.0442 5043.9327 252.5440 -113933.5374 1469.4184 1.1032 0.0000 35402.9710 -53091.5703 310.1788 -88494.5413 -52903.6192 309.3050 -11815.9328 289.4251 454712.8790 -6.7749 -0.0103 SMD 987200 -11.2675 -10.6158 1.75925 0 0 -434.469 PRESSURE: 987200 -11888.2 -308.526 105.48 -308.526 -11238 -183.564 105.872 -177.58 -13518.8 GPRESSURE: 987200 149.199 -196.574 265.523 -163.33 704.557 99.8909 68.4123 65.627 -1537.71 PRESSAVG: 987200 599.901 -23.5035 -2.72424 -23.5035 601.588 -122.262 -1.56736 -116.897 -1172.83 GPRESSAVG: 987200 611.152 -18.6292 -12.1301 -9.67987 586.065 -121.323 -6.53671 -108.05 -1170.98 ENERGY: 987200 6360.5269 12133.4732 5066.6961 258.3810 -113235.1252 1072.3963 0.6711 0.0000 35272.3656 -53070.6150 309.0345 -88342.9806 -52880.9464 309.1779 -12214.9901 -227.9834 455109.5351 9.5518 8.7470 SMD 987300 -11.3651 -10.2044 1.54173 0 0 -419.426 PRESSURE: 987300 -12068.2 -121.568 -142.149 -121.568 -11691 -335.669 -140.65 -324.032 -13251.8 GPRESSURE: 987300 215.472 -2.08815 12.6143 -111.209 655.106 -207.176 2.78691 -253.889 -1188.2 PRESSAVG: 987300 540.256 73.4781 69.0506 73.4781 524.588 -45.6298 72.1977 -35.1859 -1189.23 GPRESSAVG: 987300 536.08 61.2667 72.8039 76.295 529.502 -47.5632 56.7389 -47.9427 -1194.97 ENERGY: 987300 6388.5065 12338.0297 5016.0851 248.8583 -113472.2410 1209.1647 0.7408 0.0000 35148.0380 -53122.8179 307.9452 -88270.8559 -52935.9962 308.7764 -12336.9871 -105.8735 455255.3941 -41.4608 -43.1289 SMD 987400 -11.222 -10.0397 1.23666 0 0 -398.3 PRESSURE: 987400 -11998.4 -187.051 137.962 -187.051 -11610.4 -385.385 131.64 -370.065 -13537.6 GPRESSURE: 987400 551.534 -294.826 161.696 -110.896 672.64 -286.722 150.46 -250.332 -1421.73 PRESSAVG: 987400 404.866 -132.354 44.5874 -132.354 627.461 -126.838 43.0523 -111.886 -1069.15 GPRESSAVG: 987400 402.894 -126.981 35.4509 -142.359 629.637 -126.186 58.329 -113.019 -1065.25 ENERGY: 987400 6306.0333 12239.8336 5047.3668 238.1224 -113346.7069 1024.8420 0.6758 0.0000 35294.0977 -53195.7352 309.2249 -88489.8329 -53003.8802 307.9982 -12382.1339 -65.8503 455956.9436 -12.2748 -10.9046 SMD 987500 -11.6464 -10.5167 1.4829 0 0 -415.478 PRESSURE: 987500 -11911.2 -167.432 -153.175 -167.432 -12110.2 -240.85 -157.56 -223.221 -13022.3 GPRESSURE: 987500 443.633 -63.6279 -144.333 -33.9423 55.2142 -134.603 -117.976 -297.299 -1083.05 PRESSAVG: 987500 552.73 14.9564 15.395 14.9564 499.935 -219.211 12.9378 -201.657 -1023.87 GPRESSAVG: 987500 557.96 22.2108 17.6031 13.8604 498.203 -216.937 18.5827 -192.219 -1029.13 ENERGY: 987500 6325.1399 12177.2782 5067.3851 259.3359 -113323.9211 1033.4632 1.0750 0.0000 35301.2341 -53159.0096 309.2875 -88460.2437 -52968.8308 309.1031 -12347.8985 -194.7337 455275.3747 9.5992 9.0108 SMD 987600 -11.2567 -10.7314 1.62681 0 0 -425.546 PRESSURE: 987600 -11594.2 137.733 183.263 137.733 -11794.1 -254.931 174.084 -239.152 -13169.7 GPRESSURE: 987600 787.184 16.2095 98.2829 -15.1878 881.858 -146.104 -17.8877 -160.86 -834.545 PRESSAVG: 987600 575.842 37.9954 -67.4918 37.9954 541.494 -152.84 -74.0539 -136.69 -1070.16 GPRESSAVG: 987600 562.258 24.6353 -64.674 53.1829 549.799 -153.322 -78.6306 -132.289 -1067.32 ENERGY: 987600 6385.5827 12210.2845 5023.9631 241.1892 -113737.9961 1395.4096 1.6451 0.0000 35247.1253 -53232.7967 308.8134 -88479.9219 -53040.5146 308.6466 -12186.0231 278.1659 454506.3027 15.7245 14.9122 SMD 987700 -11.1662 -10.6581 1.73983 0 0 -433.468 PRESSURE: 987700 -11536.9 80.1799 15.4382 80.1799 -11832.6 -521.138 10.2503 -499.793 -12724.1 GPRESSURE: 987700 623.84 -214.252 76.2154 -56.8373 481.244 -321.669 25.8682 -323.708 -853.328 PRESSAVG: 987700 521.143 63.6567 -41.115 63.6567 502.518 -153.902 -48.9086 -135.234 -1065.27 GPRESSAVG: 987700 526.654 64.8091 -47.0994 61.6845 491.324 -158.378 -46.4939 -145.99 -1064.52 ENERGY: 987700 6428.3411 12191.2312 5063.4620 235.5025 -113020.0699 1028.4120 2.4625 0.0000 34868.9086 -53201.7501 305.4997 -88070.6587 -53020.2706 307.5586 -12031.1952 83.9189 457166.3153 -13.8703 -15.5144 SMD 987800 -11.5062 -10.6935 1.27429 0 0 -401.192 PRESSURE: 987800 -12025.2 281.208 -304.816 281.208 -12088.3 90.5848 -304.45 117.162 -13179.6 GPRESSURE: 987800 111.655 223.793 -171.102 41.5045 187.651 10.7291 -117.328 146.724 -1446.91 PRESSAVG: 987800 491.175 63.5613 -12.2718 63.5613 507.404 -100.893 -13.9856 -72.5712 -1056.76 GPRESSAVG: 987800 494.969 79.6207 -10.4527 58.9356 509.412 -96.3287 -17.4007 -72.6221 -1053.86 ENERGY: 987800 6466.6084 12172.1762 5051.4114 254.5750 -113538.1514 1315.8606 3.2515 0.0000 35189.1600 -53085.1082 308.3055 -88274.2682 -52905.6529 308.5656 -12431.0390 -382.5339 456398.0882 -19.3952 -16.4933 SMD 987900 -10.8987 -10.4796 1.66357 0 0 -428.308 PRESSURE: 987900 -11469.7 323.713 -217.104 323.713 -11936.2 -392.93 -225.244 -360.541 -13247.1 GPRESSURE: 987900 896.653 43.3022 -72.6981 59.0584 583.396 -341.39 -129.988 -215.065 -1322.21 PRESSAVG: 987900 650.292 71.9466 23.3194 71.9466 611.205 -67.8931 16.8535 -39.8538 -1083.29 GPRESSAVG: 987900 644.563 68.1234 25.0068 65.9516 609.819 -78.3317 15.897 -37.8224 -1079.69 ENERGY: 987900 6413.6066 12124.3134 5050.5365 252.5567 -113875.5050 1518.1980 3.1280 0.0000 35375.0108 -53138.1550 309.9338 -88513.1658 -52949.4154 309.2456 -12217.6797 52.6127 455186.3742 59.4029 58.2317 SMD 988000 -11.4761 -10.6971 1.4608 0 0 -414.289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 988000 -11709.9 -176.067 120.994 -176.067 -11743.4 -141.485 119.904 -122.06 -12952.4 GPRESSURE: 988000 836.205 -113.68 176.11 -129.618 550.024 -28.9023 135.683 84.4924 -838.25 PRESSAVG: 988000 569.606 39.3616 -13.4892 39.3616 477.446 19.0335 -18.0966 39.5221 -1118.76 GPRESSAVG: 988000 578.559 34.0984 -9.9868 39.4581 477.643 19.1735 -23.7482 43.1358 -1118.99 TIMING: 988000 CPU: 22956.5, 0.0232142/step Wall: 22956.5, 0.0232142/step, 32.3194 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 988000 6361.0381 12291.0159 5063.4509 243.1356 -113766.8457 1376.6372 1.3205 0.0000 35191.3604 -53238.8871 308.3248 -88430.2475 -53050.1886 309.1846 -12135.2286 182.6595 454586.3271 -23.9041 -20.9307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 988000 WRITING COORDINATES TO DCD FILE AT STEP 988000 WRITING COORDINATES TO RESTART FILE AT STEP 988000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 988000 FINISHED WRITING RESTART VELOCITIES SMD 988100 -11.3513 -10.1008 1.52754 0 0 -418.996 PRESSURE: 988100 -11620.7 -68.5033 142.623 -68.5033 -11578.3 116.62 148.635 137.501 -13423.5 GPRESSURE: 988100 433.092 -21.3822 48.8503 163.536 433.649 157.415 -25.0024 143.045 -1129.02 PRESSAVG: 988100 700.557 -45.381 -5.50904 -45.381 567.397 -50.5136 -1.02309 -30.194 -1235.05 GPRESSAVG: 988100 698.203 -38.3912 -8.55853 -38.2166 564.084 -50.3944 4.7184 -39.7568 -1238.23 ENERGY: 988100 6389.2191 12222.6534 5102.3360 243.6831 -113343.8225 1186.4193 1.8020 0.0000 34975.7197 -53221.9899 306.4355 -88197.7096 -53038.7710 307.7233 -12207.5045 -87.4272 455991.1707 10.9690 8.0193 SMD 988200 -11.0919 -10.7888 2.0371 0 0 -454.469 PRESSURE: 988200 -11793.6 269.255 318.649 269.255 -11792.4 -430.449 325.831 -421.859 -13977.7 GPRESSURE: 988200 467.326 110.737 111.704 192.314 414.839 -175.162 168.891 -97.475 -1597.21 PRESSAVG: 988200 595.134 133.019 90.2783 133.019 637.846 -51.1167 94.0351 -34.7826 -1233.66 GPRESSAVG: 988200 599.546 126.702 89.87 128.454 637.202 -39.8708 90.5246 -32.2786 -1230.64 ENERGY: 988200 6395.1862 12204.3027 5073.0282 246.2869 -113727.4017 1258.0383 1.7465 0.0000 35288.5958 -53260.2171 309.1767 -88548.8129 -53074.6878 308.2008 -12521.2274 -238.3486 455377.4844 -0.2258 2.0364 LDB: ============= START OF LOAD BALANCING ============== 23005.6 LDB: ============== END OF LOAD BALANCING =============== 23005.6 SMD 988300 -11.2056 -10.6077 1.66817 0 0 -428.906 PRESSURE: 988300 -11304.8 -273.262 90.63 -273.262 -11241.3 -184.31 100.189 -178.42 -13003 GPRESSURE: 988300 1105.07 -27.1911 10.5979 -271.857 1052.51 -320.823 -206.722 -174.809 -831.19 PRESSAVG: 988300 587.066 -5.45123 134.759 -5.45123 650.864 -29.2268 145.231 -27.7311 -1207.95 GPRESSAVG: 988300 578.879 -12.9623 130.239 -5.08004 654.644 -41.0794 150.473 -18.4993 -1209.23 ENERGY: 988300 6380.6542 12209.5695 5077.7283 245.7127 -113629.7035 1430.0297 2.7254 0.0000 35091.4190 -53191.8645 307.4492 -88283.2836 -53003.4314 309.1219 -11849.6893 442.1304 455324.6888 9.9934 8.0962 LDB: ============= START OF LOAD BALANCING ============== 23007.9 LDB: TIME 23007.9 LOAD: AVG 1.54338 MAX 1.60569 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25985 LDB: TIME 23007.9 LOAD: AVG 1.54338 MAX 1.60569 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25985 LDB: ============== END OF LOAD BALANCING =============== 23007.9 SMD 988400 -11.1291 -10.9739 2.20849 0 0 -466.516 PRESSURE: 988400 -11863.3 -65.3574 -278.076 -65.3574 -11577.7 220.211 -266.634 223.413 -12967 GPRESSURE: 988400 680.543 111.827 -246.153 63.5408 738.861 187.812 -26.6345 95.7043 -1093.47 PRESSAVG: 988400 689.711 -1.00391 87.8316 -1.00391 588.027 -2.00451 91.4712 8.78808 -1292.22 GPRESSAVG: 988400 693.598 4.31338 99.1618 -0.946895 593.796 -2.56966 91.6271 5.26776 -1298.9 ENERGY: 988400 6447.8494 12229.7020 5068.9027 244.1301 -113337.2267 1109.9970 4.3820 0.0000 34997.2607 -53235.0029 306.6242 -88232.2636 -53048.5954 308.7471 -12135.9847 108.6443 455173.0450 -4.8261 -3.8360 SMD 988500 -11.3377 -10.7501 1.76597 0 0 -435.84 PRESSURE: 988500 -11302 -98.4488 -299.849 -98.4488 -11704.8 213.452 -294.488 224.194 -13401.7 GPRESSURE: 988500 1002.6 25.4588 -121.13 -36.4141 469.209 72.4469 -241.236 162.394 -1186.76 PRESSAVG: 988500 599.163 13.5583 -5.63858 13.5583 579.146 57.5839 3.44962 65.1598 -1261.21 GPRESSAVG: 988500 597.74 19.1842 -3.81413 15.8347 567.071 57.4245 8.85513 67.0323 -1256.66 ENERGY: 988500 6342.3813 12152.8598 5111.4742 264.4240 -113496.9839 1111.7353 2.0358 0.0000 35245.7616 -53266.3120 308.8014 -88512.0736 -53071.9116 308.3713 -12136.1770 95.0193 454283.9653 -27.6353 -30.6161 SMD 988600 -11.1856 -10.7572 2.09517 0 0 -458.782 PRESSURE: 988600 -11161.8 -422.752 -283.561 -422.752 -11462.8 188.554 -265.174 191.268 -13547.5 GPRESSURE: 988600 775.17 -204.287 -337.139 -397.967 808.437 271.052 -167.781 71.4918 -1293.03 PRESSAVG: 988600 643.464 -79.6377 -77.4733 -79.6377 569.771 -8.79043 -64.1794 -3.18837 -1217.03 GPRESSAVG: 988600 637.582 -95.0544 -75.02 -77.7082 569.954 -11.7944 -76.0448 -6.11124 -1216.45 ENERGY: 988600 6380.3040 12220.2572 5050.5036 259.0421 -113230.3867 1043.2028 0.8520 0.0000 35076.7955 -53199.4294 307.3211 -88276.2249 -53023.2025 307.5336 -12057.3995 96.8591 454052.1940 -1.2642 -2.9726 SMD 988700 -10.9954 -10.5399 1.58681 0 0 -423.53 PRESSURE: 988700 -11517.8 -330.292 -110.081 -330.292 -12214.6 -81.8068 -87.8033 -76.0309 -14102.8 GPRESSURE: 988700 463.515 -132.75 -173.11 -243.888 123.477 28.165 -47.8904 67.1261 -1968.08 PRESSAVG: 988700 663.016 -127.527 17.5018 -127.527 599.256 31.2424 37.2983 34.9839 -1162.04 GPRESSAVG: 988700 660.932 -129.352 6.95933 -128.854 607.738 42.1384 50.3866 24.7897 -1156.65 ENERGY: 988700 6432.9839 12099.5391 5062.7932 258.7953 -113551.6317 1172.6483 0.9504 0.0000 35146.2668 -53377.6547 307.9297 -88523.9215 -53194.1231 307.7662 -12611.7265 -460.3629 454510.6304 33.4113 37.3399 SMD 988800 -11.5519 -10.1565 1.48816 0 0 -416.746 PRESSURE: 988800 -11054.5 258.099 -39.9591 258.099 -10942.7 -68.8816 -17.2366 -65.762 -13194.6 GPRESSURE: 988800 770.513 161.879 99.5852 284.209 1111.58 58.3171 -29.7689 17.3636 -1113.89 PRESSAVG: 988800 683.184 -74.2401 39.0902 -74.2401 609.417 -16.4711 66.0172 -15.2115 -1316.24 GPRESSAVG: 988800 695.112 -64.44 38.5333 -90.7538 611.177 -15.2619 57.5456 -6.7471 -1329.95 ENERGY: 988800 6336.5717 12204.4790 5043.8334 260.4536 -113470.0241 1104.5305 0.8255 0.0000 35163.8534 -53355.4770 308.0838 -88519.3304 -53163.2334 308.1599 -11730.5772 256.0651 453999.8189 -7.8800 -7.8865 SMD 988900 -11.0439 -10.1297 1.23453 0 0 -399.193 PRESSURE: 988900 -11501.3 4.47815 -159.154 4.47815 -11133.5 -95.621 -140.355 -85.3964 -13205.3 GPRESSURE: 988900 746.062 13.1016 -38.4867 15.7494 803.627 67.2959 -5.95842 25.2768 -919.404 PRESSAVG: 988900 620.375 -53.7948 39.7692 -53.7948 652.572 -10.3583 58.5905 -2.83466 -1345.91 GPRESSAVG: 988900 628.585 -45.8668 47.1155 -51.4211 638.945 -12.5452 54.7427 2.79468 -1335.28 ENERGY: 988900 6378.8468 12121.3668 5110.8103 258.3490 -113597.1445 1178.1112 1.5966 0.0000 35171.4212 -53376.6427 308.1501 -88548.0639 -53191.2845 307.5084 -11946.6641 210.0949 452862.6441 -24.3224 -22.5830 SMD 989000 -11.0111 -10.6801 1.71361 0 0 -432.549 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 989000 -11861.6 319.405 80.9975 319.405 -11609.1 -158.329 100.187 -139.386 -13621.6 GPRESSURE: 989000 438.968 94.0951 122.743 37.15 865.415 -51.7713 201.335 -95.6443 -1487.54 PRESSAVG: 989000 703.155 -31.4697 43.1501 -31.4697 629.836 -97.3022 64.6347 -82.3139 -1344.64 GPRESSAVG: 989000 704.179 -32.7705 41.1125 -16.6234 638.021 -86.4724 73.8405 -91.0434 -1343.91 TIMING: 989000 CPU: 22979.8, 0.0232928/step Wall: 22979.8, 0.0232928/step, 32.4223 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 989000 6504.7031 12226.1461 5096.1893 236.7123 -113643.5382 1198.1377 2.0044 0.0000 35057.0705 -53322.5747 307.1482 -88379.6452 -53145.6025 308.4718 -12364.1080 -61.0516 453163.1040 -3.8816 -0.5699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 989000 WRITING COORDINATES TO DCD FILE AT STEP 989000 WRITING COORDINATES TO RESTART FILE AT STEP 989000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 989000 FINISHED WRITING RESTART VELOCITIES SMD 989100 -11.1447 -10.6614 1.28354 0 0 -402.738 PRESSURE: 989100 -11884.4 562.562 -145.811 562.562 -10982.1 -23.4033 -127.564 -6.86394 -13636.1 GPRESSURE: 989100 587.288 453.492 121.23 465.576 1219.51 71.3167 -76.9504 116.942 -1364.36 PRESSAVG: 989100 636.441 66.775 33.2158 66.775 717.712 3.39041 51.8736 16.4898 -1301.57 GPRESSAVG: 989100 620.955 65.6431 30.0052 64.8791 722.876 -5.95128 52.3785 27.1251 -1301.78 ENERGY: 989100 6328.7821 12197.4064 5100.7773 243.1594 -113566.2100 1178.9153 1.3338 0.0000 35162.8889 -53352.9467 308.0754 -88515.8356 -53162.3915 308.2807 -12167.5371 147.4790 453463.2917 17.5271 14.0160 SMD 989200 -11.2867 -10.567 1.22894 0 0 -399.013 PRESSURE: 989200 -12067.5 30.6003 -296.183 30.6003 -11240.1 143.499 -280.487 151.258 -14042.5 GPRESSURE: 989200 799.592 210.455 -162.449 -72.2793 844.962 319.745 -137.991 408.704 -1417.1 PRESSAVG: 989200 585.788 72.7488 -60.3102 72.7488 751.926 -17.1854 -43.3026 -2.53626 -1378.27 GPRESSAVG: 989200 598.054 62.7797 -65.2845 71.8385 736.546 -21.015 -45.76 2.71204 -1377.18 ENERGY: 989200 6484.1405 12119.8016 5108.8618 256.3298 -113739.4778 1339.8034 0.7423 0.0000 34980.5827 -53449.2157 306.4781 -88429.7984 -53268.8573 308.3649 -12450.0367 75.8195 453585.7564 -13.5204 -14.1926 SMD 989300 -10.9274 -10.6083 1.53893 0 0 -420.621 PRESSURE: 989300 -11926.4 194.829 107.598 194.829 -11619.8 -212.527 114.883 -199.481 -13854.4 GPRESSURE: 989300 609.266 291.392 -61.9738 135.757 863.504 17.2751 -49.1212 27.5186 -1463.62 PRESSAVG: 989300 585.608 125.233 -33.4034 125.233 718.884 -5.84421 -22.0911 5.13779 -1260.15 GPRESSAVG: 989300 582.475 134.575 -32.1483 122.21 731.862 -14.8294 -28.6298 -1.93553 -1267.69 ENERGY: 989300 6326.1021 12114.2668 5048.1474 261.2733 -113472.6056 1123.2311 0.5336 0.0000 35077.2407 -53521.8106 307.3250 -88599.0512 -53336.0416 308.1263 -12466.8526 3.0513 454805.4327 14.7804 15.5506 SMD 989400 -10.8574 -10.2652 1.70969 0 0 -432.554 PRESSURE: 989400 -11851.3 83.4649 265.318 83.4649 -11510.9 -112.455 279.135 -110.203 -14099.1 GPRESSURE: 989400 386.802 33.9442 145.136 -57.0985 821.237 -146.724 159.897 105.28 -1757.77 PRESSAVG: 989400 560.915 -34.969 -64.57 -34.969 757.297 -61.5349 -50.0209 -55.4163 -1260.67 GPRESSAVG: 989400 544.761 -39.8589 -61.5548 -30.3473 757.398 -51.9282 -48.5623 -57.9963 -1256.27 ENERGY: 989400 6409.7280 12080.7900 5108.4703 253.0111 -113696.9621 1232.4214 0.5618 0.0000 35111.8550 -53500.1246 307.6282 -88611.9796 -53321.4204 307.6041 -12487.1160 -183.2420 455453.7252 19.1815 15.2953 SMD 989500 -11.2674 -10.3888 1.4819 0 0 -416.798 PRESSURE: 989500 -11637.7 55.865 -41.891 55.865 -11780.9 -25.3251 -22.4801 -25.9528 -13307.9 GPRESSURE: 989500 345.507 -3.74822 -0.743224 160.559 474.058 -89.8277 -114.415 126.069 -1364.93 PRESSAVG: 989500 560.28 38.8743 -13.889 38.8743 653.413 -41.9068 1.2672 -41.3323 -1243.82 GPRESSAVG: 989500 565.661 38.8144 -15.957 33.6227 645.959 -42.1771 -2.81722 -41.4578 -1246.18 ENERGY: 989500 6432.7515 12254.7369 5029.3173 237.2429 -113570.1276 1125.5266 0.7742 0.0000 35018.5367 -53471.2415 306.8106 -88489.7782 -53285.7596 307.9551 -12242.1345 -181.7889 455275.9354 -10.0438 -11.5185 SMD 989600 -11.2682 -10.292 1.43355 0 0 -413.508 PRESSURE: 989600 -11093.2 41.0621 -84.6152 41.0621 -11290.4 67.3908 -66.7359 71.2911 -13235.5 GPRESSURE: 989600 1026.24 157.378 -108.988 206.405 881.779 109.827 -86.8097 -73.3838 -982.68 PRESSAVG: 989600 642.916 70.5064 3.6932 70.5064 668.865 43.9979 24.771 47.4891 -1279.64 GPRESSAVG: 989600 645.779 84.5139 2.67046 61.92 675.927 43.4789 37.0453 35.5125 -1272.48 ENERGY: 989600 6297.7586 12179.4541 5099.5284 241.5955 -113847.5248 1516.0166 0.8325 0.0000 35043.4352 -53468.9039 307.0288 -88512.3391 -53280.3395 307.2939 -11873.0394 308.4446 454523.0132 10.7148 16.4092 SMD 989700 -10.8106 -10.2191 1.83861 0 0 -441.72 PRESSURE: 989700 -11603.3 -127.423 -142.662 -127.423 -11502.8 -34.7118 -129.746 -35.9415 -14107.4 GPRESSURE: 989700 686.352 157.409 -15.2397 -24.0763 852.216 -103.007 -55.8239 -49.3158 -1548.69 PRESSAVG: 989700 724.265 -12.1743 31.5069 -12.1743 690.784 71.6893 44.5261 69.7906 -1422.89 GPRESSAVG: 989700 720.494 -18.1502 35.7989 -0.0783602 696.869 76.0621 35.7841 69.282 -1417.32 ENERGY: 989700 6308.0783 12162.3014 5056.4876 254.4447 -114003.8649 1592.9397 0.3399 0.0000 35106.1612 -53523.1122 307.5784 -88629.2734 -53329.8108 307.5967 -12404.5345 -3.3739 454472.0607 -2.6145 0.0155 SMD 989800 -10.7619 -10.5479 1.92438 0 0 -447.749 PRESSURE: 989800 -11294.2 -76.9981 98.5975 -76.9981 -10994.7 -167.078 111.055 -164.818 -13227.4 GPRESSURE: 989800 885.442 -44.0181 6.42228 61.8375 1384.73 90.2081 -57.4605 83.1809 -830.673 PRESSAVG: 989800 584.281 71.7779 -33.641 71.7779 803.232 -52.9973 -22.9057 -51.7582 -1411.74 GPRESSAVG: 989800 596.071 67.2666 -43.4014 59.5568 792.599 -60.8863 -13.9381 -45.2531 -1424.46 ENERGY: 989800 6364.0705 12185.9355 5056.2601 258.6112 -113767.9097 1522.3605 0.3783 0.0000 34966.9202 -53413.3736 306.3584 -88380.2939 -53229.4302 307.5126 -11838.7856 479.8332 454483.3842 -8.0751 -11.9308 SMD 989900 -10.9135 -10.4361 1.68313 0 0 -431.057 PRESSURE: 989900 -12019.4 -174.835 241.818 -174.835 -11737.2 320.161 246.704 314.636 -13675.9 GPRESSURE: 989900 327.703 -37.6701 109.375 -77.3155 684.226 420.888 40.3055 234.354 -1258.21 PRESSAVG: 989900 527.53 58.7822 -10.6426 58.7822 739.677 -39.4319 -0.0907555 -43.6417 -1316.67 GPRESSAVG: 989900 519.884 44.7779 -4.1041 69.8637 742.61 -33.6844 -8.43814 -41.4416 -1312.36 ENERGY: 989900 6351.5520 12262.6696 5068.7818 239.4096 -113662.7917 1220.1328 0.9865 0.0000 35081.5335 -53437.7258 307.3626 -88519.2593 -53248.6137 307.4300 -12477.5072 -82.0938 454826.9072 -16.4892 -16.6221 SMDTITLE: TS CURRENT_POSITION FORCE SMD 990000 -10.9332 -10.7371 1.81102 0 0 -440.012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 990000 -11649.6 -1.61603 -12.1289 -1.61603 -11399.1 -61.9828 -15.1236 -58.0542 -13590.7 GPRESSURE: 990000 492.307 110.835 -79.0766 146.075 866.363 -73.8015 -76.0698 -102.894 -1205.3 PRESSAVG: 990000 644.164 -0.248496 7.47992 -0.248496 685.783 -22.4032 8.55777 -26.123 -1318.12 GPRESSAVG: 990000 653.084 14.0017 15.7434 -8.65875 684.144 -29.8117 4.29915 -27.2889 -1325.21 TIMING: 990000 CPU: 23003, 0.0232718/step Wall: 23003, 0.0232718/step, 32.3866 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990000 6331.8675 12132.4601 5095.6240 230.0433 -113838.0616 1446.1221 0.7328 0.0000 35086.5118 -53514.6999 307.4062 -88601.2117 -53326.9882 307.4550 -12213.1008 51.1244 454627.7781 3.9415 4.0045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 990000 WRITING COORDINATES TO DCD FILE AT STEP 990000 WRITING COORDINATES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART VELOCITIES SMD 990100 -11.159 -10.7667 1.81867 0 0 -440.613 PRESSURE: 990100 -10894.7 45.3614 117.228 45.3614 -11411.4 -76.0501 116.717 -77.4051 -12802.5 GPRESSURE: 990100 1192.74 147.711 -130.005 16.8163 923.461 50.9387 92.4463 49.7516 -889.252 PRESSAVG: 990100 672.154 118.438 48.6945 118.438 686.991 -60.4675 47.247 -60.2541 -1353.99 GPRESSAVG: 990100 660.845 116.712 31.0781 132.637 682.862 -58.2947 67.0015 -55.2949 -1346.95 ENERGY: 990100 6267.2237 12113.2452 5045.9881 259.5167 -113771.9937 1487.5217 0.2400 0.0000 35166.1492 -53432.1091 308.1039 -88598.2584 -53243.9230 307.1598 -11702.8356 408.9821 454656.5508 1.7190 -1.0808 SMD 990200 -10.8021 -10.8608 1.74912 0 0 -435.85 PRESSURE: 990200 -12210.6 95.2737 206.804 95.2737 -12056 51.8316 217.304 46.473 -13438.8 GPRESSURE: 990200 75.4606 189.262 336.116 108.803 109.309 12.3189 121.454 32.7585 -1472.66 PRESSAVG: 990200 603.533 137.565 34.2151 137.565 571.405 -48.5743 37.0255 -49.8982 -1234.47 GPRESSAVG: 990200 612.765 134.032 46.7383 116.317 575.153 -40.1037 23.5468 -51.4036 -1231.87 ENERGY: 990200 6307.2020 12191.8279 5095.6121 238.9079 -113642.7885 1178.5162 0.0769 0.0000 35209.7515 -53420.8939 308.4859 -88630.6454 -53235.9608 307.2793 -12568.4850 -429.2974 455694.0609 -19.8448 -14.6496 SMD 990300 -11.1472 -11.0797 1.29398 0 0 -404.297 PRESSURE: 990300 -11549.6 55.415 55.0732 55.415 -11145.7 -536.896 58.1566 -536.807 -12922.2 GPRESSURE: 990300 818.871 198.934 48.6542 127.477 1194.82 -345.999 67.6062 -285.962 -878.311 PRESSAVG: 990300 490.653 34.8901 61.0688 34.8901 599.078 -18.1034 64.9428 -19.1299 -1129.02 GPRESSAVG: 990300 491.712 44.0571 66.9433 30.623 593.967 -22.0262 55.91 -16.5517 -1130.6 ENERGY: 990300 6370.7243 12092.1698 5056.2334 231.6965 -113800.5750 1535.2545 0.3255 0.0000 35119.1978 -53394.9733 307.6926 -88514.1711 -53212.0869 307.9946 -11872.4753 378.4601 455478.0970 -13.0978 -14.9724 SMD 990400 -11.1147 -10.5087 1.12513 0 0 -392.635 PRESSURE: 990400 -11359.8 88.2851 189.984 88.2851 -11478.1 -580.445 194.273 -584.154 -13131.7 GPRESSURE: 990400 899.69 -98.6612 165.604 -103.605 844.605 -324.675 331.983 -390.406 -949.064 PRESSAVG: 990400 715.81 6.37567 87.2864 6.37567 570.231 -169.135 90.7503 -170.643 -1261.56 GPRESSAVG: 990400 708.855 -13.8577 81.5432 31.7217 574.841 -171.359 101.688 -170.744 -1267.85 ENERGY: 990400 6404.8702 12306.3522 5043.5691 242.1610 -113797.0994 1406.9359 0.1663 0.0000 34977.1962 -53415.8486 306.4484 -88393.0448 -53236.4014 307.5357 -11989.8893 265.0773 455706.9600 8.1599 5.2822 SMD 990500 -11.1561 -10.4125 1.0338 0 0 -386.359 PRESSURE: 990500 -11804.3 -223.964 218.352 -223.964 -10925.7 160.966 225.223 162.304 -13511.3 GPRESSURE: 990500 524.386 -258.335 177.635 -315.652 1061 167.231 365.868 245.466 -1235.37 PRESSAVG: 990500 594.236 13.1703 114.623 13.1703 574.988 -37.698 119.645 -39.9748 -1207.95 GPRESSAVG: 990500 590.295 26.705 105.755 1.30225 575.324 -36.4596 114.833 -45.2794 -1202.08 ENERGY: 990500 6425.2255 12181.8658 5004.3198 247.2912 -113699.1541 1318.2587 0.1288 0.0000 35131.8577 -53390.2067 307.8035 -88522.0644 -53207.1095 307.6498 -12080.4250 116.6735 456228.2861 -12.9071 -12.1524 SMD 990600 -10.8296 -10.9513 1.45993 0 0 -416.036 PRESSURE: 990600 -11827.7 -363.525 158.718 -363.525 -11872.8 111.48 177.39 113.778 -13639.2 GPRESSURE: 990600 431.158 -282.062 88.8282 -245.989 65.0482 -155.2 122.721 -4.04996 -1129.77 PRESSAVG: 990600 645.556 -23.044 101.962 -23.044 596.037 -29.4216 112.449 -26.0448 -1155.56 GPRESSAVG: 990600 644.312 -14.1345 102.562 -17.9301 593.886 -41.1894 106.527 -27.376 -1148.25 ENERGY: 990600 6337.4560 12354.0715 5082.6861 250.3828 -114003.9061 1542.2402 1.0806 0.0000 34993.5357 -53442.4533 306.5916 -88435.9889 -53254.9234 308.3719 -12446.5696 -211.1876 456347.8625 28.6764 29.9816 SMD 990700 -11.1041 -10.5418 1.19638 0 0 -397.794 PRESSURE: 990700 -12084.6 4.57474 310.283 4.57474 -12235.5 149.221 323.752 155.73 -13658.8 GPRESSURE: 990700 136.078 112.688 326.908 129.999 145.504 -90.0625 234.35 -80.7053 -1661.06 PRESSAVG: 990700 556.305 78.0545 228.89 78.0545 565.852 -52.5898 242.773 -46.043 -1198.38 GPRESSAVG: 990700 565.65 75.7419 234.834 83.0536 570.526 -54.7226 242.565 -41.8914 -1205.96 ENERGY: 990700 6417.0262 12346.8263 5055.6900 261.4797 -113807.4284 1418.7458 1.1148 0.0000 34841.6536 -53464.8919 305.2609 -88306.5455 -53288.9995 308.6264 -12659.6442 -459.8253 457492.2323 -25.4082 -23.2605 SMD 990800 -11.4271 -10.6254 1.30768 0 0 -405.596 PRESSURE: 990800 -11408 -161.884 42.8219 -161.884 -11708.3 181.901 57.2431 179.383 -13116.8 GPRESSURE: 990800 819.065 -172.082 -48.5804 -56.1638 697.052 170.757 224.027 106.906 -928.827 PRESSAVG: 990800 475.01 39.3152 129.012 39.3152 619.98 -101 141.343 -97.2268 -1093.8 GPRESSAVG: 990800 469.238 35.913 128.71 32.8636 622.382 -86.9741 149.593 -108.615 -1092.21 ENERGY: 990800 6371.3245 12184.5408 5032.1446 252.2588 -113432.5684 1249.3037 1.2600 0.0000 34924.3362 -53417.3997 305.9853 -88341.7359 -53237.8469 307.0136 -12077.6920 195.7635 456817.6170 0.3960 -0.1963 SMD 990900 -11.03 -10.4834 1.63309 0 0 -428.275 PRESSURE: 990900 -11979.2 -128.793 143.683 -128.793 -12040.4 42.3283 151.932 39.8411 -13345.5 GPRESSURE: 990900 340.44 -46.7315 144.752 -85.6113 275.003 22.1292 142.259 -81.1239 -1295.84 PRESSAVG: 990900 591.779 57.9175 47.9662 57.9175 501.864 -74.2354 62.6867 -78.0557 -1137.77 GPRESSAVG: 990900 594.157 56.7827 48.7266 64.3297 497.5 -89.1528 64.1194 -63.5073 -1140.12 ENERGY: 990900 6333.9945 12207.5719 5105.0888 237.3737 -113519.1889 1145.0724 0.9922 0.0000 35147.3812 -53341.7142 307.9395 -88489.0954 -53154.3028 307.2756 -12455.0415 -226.8005 456371.3766 -14.7096 -16.1549 SMD 991000 -10.8769 -10.8569 1.2755 0 0 -403.499 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 991000 -11679.5 201.955 168.558 201.955 -11749.6 -288.474 179.942 -291.836 -13395.5 GPRESSURE: 991000 637.125 147.824 96.2922 105.572 343.463 -297.313 74.1635 -251.136 -1437.43 PRESSAVG: 991000 713.016 41.8919 80.83 41.8919 478.793 -158.01 88.2542 -162.597 -1185.17 GPRESSAVG: 991000 710.935 44.338 73.0906 37.6064 480.428 -147.858 86.6008 -159.274 -1184.49 TIMING: 991000 CPU: 23026.2, 0.0231828/step Wall: 23026.2, 0.0231828/step, 32.2563 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 991000 6454.4415 12332.2203 5090.4412 236.9951 -113719.7226 1185.9894 1.5146 0.0000 35115.4587 -53302.6618 307.6598 -88418.1205 -53115.9570 308.5279 -12274.8627 -152.2819 455599.5180 2.2116 2.2909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 991000 WRITING COORDINATES TO DCD FILE AT STEP 991000 WRITING COORDINATES TO RESTART FILE AT STEP 991000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 991000 FINISHED WRITING RESTART VELOCITIES SMD 991100 -10.8803 -10.4963 1.30222 0 0 -405.425 PRESSURE: 991100 -11809.3 431.902 279.058 431.902 -12698.8 130.711 284.28 133.22 -13648.8 GPRESSURE: 991100 599.274 308.131 178.877 125.046 -27.1706 244.728 161.062 -33.807 -1473.39 PRESSAVG: 991100 704.224 164.915 68.8657 164.915 546.602 -54.1572 74.2904 -52.5856 -1183.93 GPRESSAVG: 991100 702.75 156.468 76.3474 162.007 544.482 -46.1419 81.1 -60.4764 -1183.34 ENERGY: 991100 6445.0569 12317.3745 5119.9204 255.0606 -113614.7365 1220.3722 1.7680 0.0000 35028.3781 -53226.8059 306.8969 -88255.1839 -53042.7676 308.8919 -12718.9776 -300.4293 456142.8962 22.2999 21.2979 SMD 991200 -10.8729 -10.8457 1.6589 0 0 -430.276 PRESSURE: 991200 -11550.5 -23.9425 335.691 -23.9425 -11956.9 -442.151 344.473 -447.099 -13675.2 GPRESSURE: 991200 558.688 69.076 133.565 226.135 568.988 -311.32 22.9154 -342.827 -1313.73 PRESSAVG: 991200 636.938 168.885 99.3806 168.885 464.598 -69.7774 107.567 -70.476 -1099.7 GPRESSAVG: 991200 639.491 175.685 89.5115 175.713 469.839 -72.9305 112.897 -60.3914 -1101.52 ENERGY: 991200 6382.3932 12323.2621 5069.2725 236.3633 -113375.5150 1054.8274 1.2045 0.0000 35221.0761 -53087.1160 308.5852 -88308.1920 -52896.5866 308.4656 -12394.1957 -62.0167 455858.8205 0.6106 2.6026 SMD 991300 -10.9852 -10.6895 1.26399 0 0 -402.908 PRESSURE: 991300 -11085.1 189.073 -49.0331 189.073 -12146.4 -316.385 -39.5239 -314.68 -13005.7 GPRESSURE: 991300 666.035 102.278 5.18901 130.574 250.81 34.1718 -45.2857 84.0194 -1013.96 PRESSAVG: 991300 707.658 164.932 92.7757 164.932 473.928 -39.8256 97.9103 -41.5473 -1099.32 GPRESSAVG: 991300 702.738 154.648 104.212 169.951 461.271 -35.5623 86.8595 -45.387 -1099.9 ENERGY: 991300 6402.4797 12315.5072 5129.8940 239.7485 -113242.7091 1078.7326 0.3666 0.0000 34950.9267 -53125.0537 306.2183 -88075.9804 -52943.5487 308.6078 -12079.1014 -32.3729 455900.3576 27.4220 21.3700 SMD 991400 -10.7788 -10.5849 1.48804 0 0 -418.545 PRESSURE: 991400 -12383.2 243.701 291.535 243.701 -12372 -464.741 297.86 -450 -12838 GPRESSURE: 991400 281.451 -49.5427 194.881 263.83 211.244 -262.149 249.355 -222.951 -941.05 PRESSAVG: 991400 581.764 73.4397 138.748 73.4397 481.979 -230.968 144.143 -221.161 -1094.07 GPRESSAVG: 991400 592.494 93.7016 143.255 61.253 489.411 -239.933 150.412 -232.92 -1099.93 ENERGY: 991400 6336.8380 12151.0255 5065.7635 241.0127 -113288.3874 987.5130 2.0990 0.0000 35347.5898 -53156.5459 309.6936 -88504.1356 -52972.1446 309.0959 -12531.0679 -149.4519 455597.4072 -10.1104 -6.0073 SMD 991500 -11.1501 -10.9092 1.45491 0 0 -416.312 PRESSURE: 991500 -11817.9 510.998 287.084 510.998 -11456.7 -102.18 283.858 -86.6686 -12762.1 GPRESSURE: 991500 635.431 242.557 149.858 504.663 662.839 -82.9361 67.6961 -57.9414 -903.247 PRESSAVG: 991500 581.46 170.829 64.908 170.829 477.904 -114.625 68.7398 -103.151 -1068.08 GPRESSAVG: 991500 578.984 160.494 51.5244 175.643 481.253 -114.896 66.8401 -91.3002 -1063.68 ENERGY: 991500 6369.6507 12244.4609 5073.0835 233.5118 -113560.9540 1208.8097 0.8278 0.0000 35305.2980 -53125.3115 309.3231 -88430.6095 -52938.0286 308.9499 -12012.2324 131.6741 454471.3071 -2.9064 -1.1471 SMD 991600 -11.1996 -10.4447 1.96225 0 0 -451.631 PRESSURE: 991600 -11712.4 237.631 732.594 237.631 -11464.8 -240.55 729.107 -212.634 -13140.7 GPRESSURE: 991600 657.557 -0.733409 737.421 -79.1233 641.724 -203.628 567.074 -89.9632 -1344.22 PRESSAVG: 991600 585.407 127.921 174.8 127.921 564.599 -67.3021 171.785 -45.0509 -1139.57 GPRESSAVG: 991600 575.497 110.575 171.931 136.924 560.773 -62.5204 164.046 -55.0908 -1143.96 ENERGY: 991600 6335.8977 12321.6419 5045.9233 217.4420 -113422.0413 1206.8249 1.6763 0.0000 35181.5264 -53111.1088 308.2387 -88292.6352 -52922.0165 309.0728 -12105.9727 -14.9814 455310.8633 3.4781 -2.5619 SMD 991700 -11.6066 -10.6067 1.39012 0 0 -411.95 PRESSURE: 991700 -11776.6 300.009 193.689 300.009 -11519.8 -357.967 193.757 -337.221 -13722.7 GPRESSURE: 991700 424.429 94.1664 110.3 -1.40005 695.879 -389.044 205.44 -139.731 -1632 PRESSAVG: 991700 715.143 67.1296 21.5849 67.1296 543.484 32.8915 19.4992 56.3634 -1184.63 GPRESSAVG: 991700 717.254 80.7926 22.705 55.0501 550.779 28.5702 19.6498 60.6713 -1173.35 ENERGY: 991700 6313.8413 12360.7273 5131.2669 244.0925 -113523.8020 1125.2386 0.9635 0.0000 35137.6500 -53210.0218 307.8542 -88347.6718 -53018.5774 309.1124 -12339.6896 -170.5638 455455.0070 24.6647 31.5613 SMD 991800 -11.3497 -10.9539 1.92588 0 0 -449.243 PRESSURE: 991800 -11137.6 -198.902 -186.308 -198.902 -11719.5 -145.973 -186.56 -131.788 -13143.1 GPRESSURE: 991800 936.846 -240.467 -127.599 -207.783 611.114 20.1641 -83.1999 -94.2077 -888.6 PRESSAVG: 991800 652.583 123.772 13.2077 123.772 443.864 -8.27194 13.3038 4.44114 -1076.03 GPRESSAVG: 991800 657.434 127.787 11.3911 129.378 438.365 9.5996 20.8061 -0.695681 -1083.52 ENERGY: 991800 6358.4535 12210.2087 5105.8907 263.9166 -113578.6395 1297.6873 1.3430 0.0000 35075.9729 -53265.1669 307.3139 -88341.1398 -53078.4163 307.9539 -12000.0655 219.7866 455541.3951 6.8053 4.0945 SMD 991900 -10.9272 -10.8713 1.63648 0 0 -429.205 PRESSURE: 991900 -11731.6 343.731 176.212 343.731 -11418.5 -311.985 176.073 -289.356 -12886.7 GPRESSURE: 991900 644.76 283.56 126.489 367.842 743.912 -123.407 -0.31539 -183.616 -585.625 PRESSAVG: 991900 664.47 141.897 95.822 141.897 380.022 1.63123 96.1049 21.9408 -1033.46 GPRESSAVG: 991900 665.953 141.752 91.8641 135.191 374.027 -10.7781 85.9226 20.9181 -1027.56 ENERGY: 991900 6284.3178 12260.3785 5059.0680 245.2259 -113605.4372 1319.5174 1.8472 0.0000 35118.1115 -53316.9709 307.6831 -88435.0824 -53132.3402 308.7498 -12012.2411 267.6824 455370.7824 3.6764 4.1410 SMD 992000 -11.232 -10.9672 1.3572 0 0 -409.871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 992000 -11870.8 93.8553 -92.3079 93.8553 -11882 4.49973 -88.0816 31.3481 -13544.3 GPRESSURE: 992000 357.487 171.288 -87.1818 240.729 423.381 280.628 -191.894 154.4 -1353.5 PRESSAVG: 992000 572.04 31.0528 28.795 31.0528 533.654 17.6504 34.1392 43.2467 -1156.44 GPRESSAVG: 992000 570.783 38.4361 28.5648 29.3644 542.661 13.3292 38.8804 50.8069 -1160.16 TIMING: 992000 CPU: 23049.3, 0.0230635/step Wall: 23049.3, 0.0230635/step, 32.0839 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 992000 6371.0624 12163.2302 5115.1678 245.2495 -113384.1764 1055.8630 2.4292 0.0000 35100.0001 -53331.1740 307.5244 -88431.1742 -53147.7571 307.7123 -12432.3875 -190.8762 456358.5618 -16.9148 -15.5722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 992000 WRITING COORDINATES TO DCD FILE AT STEP 992000 WRITING COORDINATES TO RESTART FILE AT STEP 992000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 992000 FINISHED WRITING RESTART VELOCITIES SMD 992100 -10.9295 -10.9792 1.52994 0 0 -421.942 PRESSURE: 992100 -12265.9 -45.0396 -271.084 -45.0396 -12324.6 -436.369 -266.179 -434.247 -13678.1 GPRESSURE: 992100 -126.66 146.099 -190.164 74.3117 -129.064 -181.015 -295.848 -126.992 -1669.34 PRESSAVG: 992100 661.599 86.9448 66.9444 86.9448 472.668 -73.9317 68.1747 -55.5297 -1185.64 GPRESSAVG: 992100 659.387 77.4251 70.7055 89.1886 470.12 -76.6503 70.8449 -54.6104 -1188.93 ENERGY: 992100 6430.9917 12203.1371 5039.1352 250.2008 -113350.9989 1105.8794 0.8045 0.0000 34920.6209 -53400.2294 305.9528 -88320.8503 -53221.0819 307.3535 -12756.2435 -641.6872 456094.7007 -17.1246 -19.8080 SMD 992200 -11.3922 -10.6133 1.37976 0 0 -411.577 PRESSURE: 992200 -11390 -111.983 62.4646 -111.983 -12035.1 -37.2743 55.7453 -24.4636 -13444.1 GPRESSURE: 992200 730.129 32.3874 -85.6277 158.088 722.487 108.645 86.176 18.0949 -1300.91 PRESSAVG: 992200 560.003 7.09382 61.2914 7.09382 554.766 -80.1511 57.5762 -70.7097 -1079.42 GPRESSAVG: 992200 560.887 7.2082 65.1036 8.73448 554.26 -79.6819 61.1799 -75.1369 -1071.62 ENERGY: 992200 6353.2544 12227.6565 5084.2989 256.2088 -113877.5981 1417.2556 1.2897 0.0000 35174.4315 -53363.2028 308.1765 -88537.6342 -53179.2754 308.1821 -12289.7039 50.5672 455049.4994 11.7825 14.5098 LDB: ============= START OF LOAD BALANCING ============== 23098.4 LDB: ============== END OF LOAD BALANCING =============== 23098.4 SMD 992300 -11.2411 -10.7703 1.7547 0 0 -437.697 PRESSURE: 992300 -11025.5 -273.847 11.7516 -273.847 -11455.8 115.417 23.5258 129.897 -12840.1 GPRESSURE: 992300 1037.23 -73.769 -140.883 -149.551 865.127 113.66 34.2958 107.507 -700.605 PRESSAVG: 992300 701.635 -38.7829 56.6843 -38.7829 583.646 -174.97 60.9204 -162.099 -1243.76 GPRESSAVG: 992300 701.766 -39.2516 59.0249 -44.2228 584.026 -173.489 58.5469 -163.87 -1248.76 ENERGY: 992300 6397.0365 12117.4702 5072.9234 257.9196 -113831.4315 1509.8946 0.9771 0.0000 35149.8543 -53325.3557 307.9612 -88475.2100 -53151.2369 308.1585 -11773.8020 400.5841 455901.2216 13.8398 12.3447 LDB: ============= START OF LOAD BALANCING ============== 23100.7 LDB: TIME 23100.7 LOAD: AVG 1.53751 MAX 1.57729 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25467 LDB: TIME 23100.7 LOAD: AVG 1.53751 MAX 1.57729 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25467 LDB: ============== END OF LOAD BALANCING =============== 23100.7 SMD 992400 -11.0073 -10.8695 1.64665 0 0 -430.259 PRESSURE: 992400 -11491.8 50.833 -234.469 50.833 -11327.7 -91.3805 -220.578 -89.7737 -12857.2 GPRESSURE: 992400 693.327 106.567 -207.367 178.672 558.589 -41.0524 -51.5629 -70.5898 -888.406 PRESSAVG: 992400 605.451 -18.7519 56.3994 -18.7519 475.416 -21.4448 68.4036 -12.2261 -1191.93 GPRESSAVG: 992400 604.641 -23.175 59.1423 -4.84545 465.988 -27.9821 66.0616 -13.564 -1191.16 ENERGY: 992400 6376.8545 12237.8207 5123.9961 238.0050 -113741.4554 1411.3696 0.7937 0.0000 35056.9057 -53295.7100 307.1468 -88352.6157 -53110.4823 308.3090 -11892.2043 121.1698 456887.5957 -37.0203 -40.1768 SMD 992500 -10.8725 -10.9343 1.39533 0 0 -412.867 PRESSURE: 992500 -11016.6 463.245 46.4316 463.245 -11761.1 -110.54 72.7265 -113.744 -13339.9 GPRESSURE: 992500 1238.4 356.69 58.1397 92.3172 467.231 15.7047 56.1897 115.603 -1175.91 PRESSAVG: 992500 598.875 126.243 64.76 126.243 538.356 -135.254 85.2657 -136.706 -1193.31 GPRESSAVG: 992500 598.756 117.531 63.95 109.911 545.671 -125.159 78.978 -126.175 -1200 ENERGY: 992500 6416.0687 12223.4595 5080.5941 260.5546 -113526.9168 1254.0785 0.8397 0.0000 34942.4606 -53348.8610 306.1441 -88291.3217 -53172.3616 307.5586 -12039.2235 176.5761 455387.3922 -18.6912 -18.5228 SMD 992600 -11.2623 -10.692 1.35722 0 0 -410.289 PRESSURE: 992600 -11487.2 271.266 392.86 271.266 -11102.6 -6.48024 423.361 0.0745476 -13190.7 GPRESSURE: 992600 919.523 156.531 321.662 138.967 872.363 -6.70189 511.188 -98.7098 -955.766 PRESSAVG: 992600 624.811 81.7002 76.6611 81.7002 583.419 -57.8435 104.044 -52.6242 -1248.48 GPRESSAVG: 992600 629.28 96.1945 75.7091 80.0875 583.337 -53.0869 109.337 -60.4793 -1237.93 ENERGY: 992600 6331.8346 12275.5274 5049.2144 243.9754 -113639.2060 1207.2955 1.7101 0.0000 35226.0638 -53303.5848 308.6289 -88529.6486 -53127.1401 308.3596 -11926.8334 278.7066 455867.7772 -13.4168 -8.4377 SMD 992700 -10.7894 -10.7913 1.36358 0 0 -410.8 PRESSURE: 992700 -12048.7 -17.6356 326.189 -17.6356 -11393.8 -26.3166 342.45 -24.0353 -13924.1 GPRESSURE: 992700 366.783 -231.474 150.324 -187.494 532.753 31.8055 158.682 60.3977 -1809.26 PRESSAVG: 992700 579.183 49.214 225.266 49.214 685.789 9.38741 247.806 11.1681 -1243.69 GPRESSAVG: 992700 579.219 41.4395 221.956 62.336 674.297 1.3372 244.861 7.03222 -1245.43 ENERGY: 992700 6302.0578 12053.7589 5102.4711 242.3784 -113048.0845 870.1770 0.6752 0.0000 35271.4725 -53205.0937 309.0267 -88476.5662 -53018.4346 308.5436 -12455.5379 -303.2405 456955.2631 7.0939 2.6943 SMD 992800 -10.9093 -10.7518 1.30557 0 0 -406.839 PRESSURE: 992800 -11928.6 167.831 269.141 167.831 -11851.3 52.5621 277.712 52.4493 -13214.9 GPRESSURE: 992800 583.198 -42.9372 169.946 -39.5384 621.111 -0.402592 8.13604 89.4702 -1313.25 PRESSAVG: 992800 571.242 96.9494 115.157 96.9494 693.735 67.6157 126.189 66.6832 -1253.73 GPRESSAVG: 992800 567.225 94.5798 110.86 93.4821 708.992 63.9329 129.96 63.7797 -1260.1 ENERGY: 992800 6404.0577 12340.0484 5123.9909 258.4569 -113539.1397 1281.1067 0.3652 0.0000 35010.9612 -53120.1526 306.7443 -88131.1139 -52941.4614 308.8051 -12331.6197 -36.3124 456654.7812 3.7477 5.3739 SMD 992900 -11.0337 -10.7969 1.46181 0 0 -417.764 PRESSURE: 992900 -11967.6 308.872 409.568 308.872 -11748 452.79 420.34 455.301 -13521.6 GPRESSURE: 992900 684.051 176.755 293.674 202.02 458.816 254.851 299.49 239.154 -1383.16 PRESSAVG: 992900 584.485 89.6103 140.838 89.6103 569.115 105.408 151.099 108.566 -1238.83 GPRESSAVG: 992900 580.934 99.3218 150.841 84.7533 568.377 113.581 151.633 112.009 -1243.73 ENERGY: 992900 6326.0516 12198.2998 5066.4116 231.5180 -113759.6129 1460.1159 0.3921 0.0000 35404.4134 -53072.4105 310.1915 -88476.8239 -52888.7834 308.7990 -12412.3891 -80.0982 456428.3002 -28.4113 -31.4723 SMD 993000 -11.2231 -10.6429 1.50713 0 0 -420.982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 993000 -11412.8 263.749 608.824 263.749 -11566.5 23.1333 615.318 25.1695 -13121.2 GPRESSURE: 993000 881.724 282.756 402.192 291.555 590.222 18.1706 189.385 130.984 -1018.61 PRESSAVG: 993000 662.876 181.55 224.777 181.55 554.921 158.815 233.573 160.994 -1184.77 GPRESSAVG: 993000 660.273 195.383 221.9 183.634 543.879 157.925 233.18 152.631 -1178.62 TIMING: 993000 CPU: 23072.6, 0.0232687/step Wall: 23072.6, 0.0232687/step, 32.3628 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 993000 6333.6061 12144.7740 5044.8827 245.1918 -113250.5053 1342.9685 0.8656 0.0000 35078.6528 -53059.5638 307.3373 -88138.2166 -52871.5421 308.6482 -12033.4879 151.1111 456735.6309 11.0106 8.5102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 993000 WRITING COORDINATES TO DCD FILE AT STEP 993000 WRITING COORDINATES TO RESTART FILE AT STEP 993000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 993000 FINISHED WRITING RESTART VELOCITIES SMD 993100 -11.0383 -10.5216 1.57856 0 0 -426.015 PRESSURE: 993100 -11276.9 416.598 38.948 416.598 -11796.2 340.294 39.001 347.831 -13219.7 GPRESSURE: 993100 712.003 287.582 13.9767 250.194 338.486 139.829 -191.275 247.667 -1023.78 PRESSAVG: 993100 645.17 240.413 59.5159 240.413 515.507 83.0853 59.8648 87.6303 -1164.21 GPRESSAVG: 993100 643.154 220.86 62.9401 242.663 523.863 84.8411 57.7245 88.9094 -1168.34 ENERGY: 993100 6332.3799 12274.5598 5064.1875 245.1859 -113334.8998 1261.3127 1.0379 0.0000 35158.1275 -52998.1086 308.0336 -88156.2361 -52820.1840 308.0981 -12097.6326 8.9045 456048.5080 -1.1774 -0.4406 SMD 993200 -11.0173 -10.7463 1.86332 0 0 -445.869 PRESSURE: 993200 -12038.6 345.212 -133.342 345.212 -11359.9 -4.34306 -133.57 -1.51138 -13425.2 GPRESSURE: 993200 208.308 223.295 6.52238 109.379 670.407 36.4054 -268.49 26.1533 -1531.04 PRESSAVG: 993200 502.537 163.488 -43.4622 163.488 620.69 62.0382 -37.2353 61.3836 -1096.66 GPRESSAVG: 993200 507.408 167.457 -48.2747 170.987 623.236 55.8411 -36.1109 66.4339 -1096.35 ENERGY: 993200 6447.2773 12342.5677 5068.5712 252.3916 -113349.7878 1192.8499 0.9705 0.0000 35117.1155 -52928.0442 307.6743 -88045.1597 -52744.9922 309.2153 -12274.5633 -217.4426 456174.4745 8.8543 11.4325 SMD 993300 -11.0043 -11.0618 1.87083 0 0 -446.46 PRESSURE: 993300 -12053.2 63.6123 51.7319 63.6123 -11907.8 -153.414 56.0231 -153.034 -13766.6 GPRESSURE: 993300 73.7238 -3.84255 49.7416 227.019 343.945 -13.0733 212.938 -115.709 -1537.86 PRESSAVG: 993300 586.806 205.395 96.7201 205.395 547.456 -69.379 94.1797 -66.6585 -1118.13 GPRESSAVG: 993300 587.55 192.941 97.154 200.361 546.412 -70.591 99.167 -63.8044 -1114.55 ENERGY: 993300 6390.9311 12291.2035 5078.7500 251.8731 -113312.9318 1008.4526 1.5544 0.0000 35321.7755 -52968.3917 309.4674 -88290.1671 -52781.8648 310.2361 -12575.8701 -373.3981 456126.7619 5.3776 6.4716 SMD 993400 -11.1312 -10.6246 1.88367 0 0 -447.422 PRESSURE: 993400 -11278.2 180.525 169.825 180.525 -11356.5 -135.311 173.969 -134.697 -12888.4 GPRESSURE: 993400 922.202 173.765 244.378 282.806 729.504 -25.5335 100.265 -88.0675 -770.658 PRESSAVG: 993400 623.231 117.704 -15.6697 117.704 474.996 -42.3776 -13.8146 -42.617 -1159.53 GPRESSAVG: 993400 625.072 131.822 -22.5702 115.792 470.78 -45.9435 -17.5413 -30.673 -1152.48 ENERGY: 993400 6361.0217 12310.8715 5105.8128 238.7240 -113267.4158 1275.2904 1.4533 0.0000 34990.9474 -52983.2947 306.5689 -87974.2421 -52799.2223 309.4588 -11841.0173 293.6827 456263.9599 -20.4355 -18.8759 SMD 993500 -11.0104 -10.9343 1.60731 0 0 -428.29 PRESSURE: 993500 -12365.5 175.107 -60.0521 175.107 -11685 729.197 -63.9654 728.482 -12729.7 GPRESSURE: 993500 93.2969 104.293 -35.1308 -219.89 386.298 428.376 -173.909 362.546 -846.142 PRESSAVG: 993500 529.632 155.722 -18.4205 155.722 490.729 61.0767 -18.982 61.0721 -992.864 GPRESSAVG: 993500 520.29 162.471 -13.9692 156.575 496.981 61.3667 -12.6669 46.3602 -999.148 ENERGY: 993500 6378.1352 12227.1733 5050.9567 245.3274 -113231.3064 1058.0902 0.7737 0.0000 35271.2031 -52999.6467 309.0243 -88270.8497 -52815.4081 309.0757 -12260.0631 -122.1823 456583.3985 9.1657 6.0409 SMD 993600 -10.7764 -10.6207 1.67703 0 0 -433.203 PRESSURE: 993600 -11856.3 501.42 116.487 501.42 -11949.8 95.7426 121.348 103.377 -12698 GPRESSURE: 993600 549.648 499.142 93.6424 422.767 207.79 131.225 1.06286 160.023 -905.373 PRESSAVG: 993600 701.574 159.033 79.669 159.033 448.884 111.707 80.3029 117.629 -1113.83 GPRESSAVG: 993600 707.505 146.59 70.7892 150.194 440.155 117.55 73.1586 117.944 -1117.97 ENERGY: 993600 6326.8895 12315.6051 5018.4466 248.5052 -113202.9855 1205.8613 0.2399 0.0000 35122.5227 -52964.9153 307.7217 -88087.4380 -52779.3886 308.9616 -12168.0447 -49.3115 456439.9959 12.2106 9.8968 SMD 993700 -10.9722 -10.9018 1.55948 0 0 -425.106 PRESSURE: 993700 -11386.8 -181.446 -29.6088 -181.446 -11819.7 224.939 -33.1816 227.446 -12672.7 GPRESSURE: 993700 651.037 85.3789 54.7351 -196.706 414.129 280.944 -36.5743 415.345 -909.954 PRESSAVG: 993700 670.06 202.081 32.8507 202.081 572.163 126.992 34.4463 131.99 -1140.39 GPRESSAVG: 993700 666.755 212.36 31.3106 199.759 566.591 130.391 41.2552 138.254 -1136.43 ENERGY: 993700 6322.0378 12204.5315 5137.6038 250.0568 -113254.3880 1148.8494 0.2213 0.0000 35366.8315 -52824.2558 309.8622 -88191.0873 -52638.1204 309.0333 -11959.7522 51.7372 455656.1747 33.9451 32.3062 SMD 993800 -10.9911 -10.8868 1.88159 0 0 -447.555 PRESSURE: 993800 -10940.6 161.818 140.558 161.818 -10915.3 239.27 149.61 239.5 -12821.1 GPRESSURE: 993800 1009.03 111.824 0.0913691 174.21 998.78 -18.2227 17.7163 49.1568 -664.392 PRESSAVG: 993800 651.777 145.154 25.3417 145.154 602.148 41.4784 29.4536 43.8911 -1242.38 GPRESSAVG: 993800 653.724 137.658 27.3465 147.138 607.165 35.2349 23.7637 36.2022 -1240.44 ENERGY: 993800 6436.8735 12111.4228 5136.8546 240.9714 -113533.0540 1552.6727 0.5561 0.0000 35324.7135 -52728.9893 309.4932 -88053.7028 -52545.9481 310.0389 -11558.9880 447.8068 456243.9157 3.8478 6.8166 SMD 993900 -11.1522 -10.9977 1.80736 0 0 -442.467 PRESSURE: 993900 -11406.4 -294.903 139.92 -294.903 -11485.1 102.431 138.362 105.817 -13256.7 GPRESSURE: 993900 517.298 -146.928 51.3636 -124.842 645.494 138.177 25.5309 162.074 -1238.96 PRESSAVG: 993900 601.628 48.36 112.826 48.36 605.36 -64.3111 120.133 -62.638 -1217.05 GPRESSAVG: 993900 610.608 44.109 115.12 49.5462 609.013 -68.9384 118.561 -59.7544 -1224.08 ENERGY: 993900 6355.1776 12247.6312 5133.6950 245.0216 -113039.3482 1070.6604 0.6577 0.0000 35268.6774 -52717.8274 309.0022 -87986.5048 -52534.1459 309.3296 -12049.3705 -25.3901 456523.1874 -3.3533 -1.4847 SMD 994000 -10.9585 -10.9355 1.89582 0 0 -448.683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 994000 -11217.9 296.495 335.525 296.495 -11102.3 -181.844 334.002 -178.732 -12887.5 GPRESSURE: 994000 906.094 350.515 113.607 265.669 1036.64 -62.3792 157.058 -38.387 -861.824 PRESSAVG: 994000 563.706 49.5564 106.428 49.5564 591.458 -13.284 99.7853 -9.04043 -1239.06 GPRESSAVG: 994000 561.293 52.2839 97.4295 48.0872 592.417 -5.2365 102.662 -9.93306 -1230.13 TIMING: 994000 CPU: 23095.8, 0.0232166/step Wall: 23095.8, 0.0232166/step, 32.284 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 994000 6443.5765 12239.2939 5069.4567 248.0782 -113474.7198 1469.5071 0.8153 0.0000 35238.0162 -52765.9759 308.7336 -88003.9921 -52576.2415 309.9510 -11735.9071 360.3041 456772.9659 -27.9664 -25.4722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 994000 WRITING COORDINATES TO DCD FILE AT STEP 994000 WRITING COORDINATES TO RESTART FILE AT STEP 994000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 994000 FINISHED WRITING RESTART VELOCITIES SMD 994100 -11.2108 -10.7991 1.92514 0 0 -450.789 PRESSURE: 994100 -11369.6 -115.943 218.489 -115.943 -11516.8 126.576 217.623 131.789 -13064.1 GPRESSURE: 994100 1039.61 -201.445 -76.855 -170.605 818.161 39.4956 13.8054 -18.7077 -1024.12 PRESSAVG: 994100 561.46 -38.3189 134.342 -38.3189 682.018 44.1375 134.444 47.96 -1172.06 GPRESSAVG: 994100 558.602 -36.7866 144.79 -30.95 684.772 35.2878 122.369 58.322 -1174.52 ENERGY: 994100 6386.3222 12225.9968 5140.1253 245.2802 -113485.8162 1335.6480 0.5377 0.0000 35391.3763 -52760.5297 310.0772 -88151.9060 -52573.2322 309.2652 -11983.4737 277.8810 457034.3659 23.8046 22.9514 SMD 994200 -10.9481 -10.6676 1.23072 0 0 -402.611 PRESSURE: 994200 -11967.2 -197.885 40.25 -197.885 -11695.1 -103.168 40.8122 -93.6915 -12908.7 GPRESSURE: 994200 452.989 -199.777 -22.5048 -164.196 331.079 -113.622 -124.87 -196.656 -956.649 PRESSAVG: 994200 558.546 134.284 98.6211 134.284 687.901 58.0198 97.4404 67.6533 -1301.98 GPRESSAVG: 994200 564.123 125.816 100.199 136.629 683.69 51.4172 103.161 55.8111 -1292.52 ENERGY: 994200 6356.7707 12239.4477 5086.8676 256.8555 -113349.7057 1101.4216 0.5031 0.0000 35514.4909 -52793.3486 311.1559 -88307.8395 -52601.1789 310.1412 -12190.3315 -57.5267 456189.4291 -18.5127 -14.9027 SMD 994300 -10.8688 -10.4407 1.45761 0 0 -418.445 PRESSURE: 994300 -11456.5 128.636 -138.736 128.636 -11468.4 386.027 -134.244 397.539 -13031.8 GPRESSURE: 994300 881.872 72.6261 -83.0596 310.308 832.526 176.043 -149.945 337.896 -784.983 PRESSAVG: 994300 613.414 -11.3706 84.7003 -11.3706 601.703 90.3209 86.2487 100.267 -1180.71 GPRESSAVG: 994300 611.801 3.29253 90.5956 -17.0315 593.896 98.9729 92.8459 119.808 -1189.19 ENERGY: 994300 6562.0280 12344.1236 5128.7882 236.2447 -113410.0999 1127.6150 1.5608 0.0000 35248.5969 -52761.1427 308.8263 -88009.7395 -52586.2595 310.6233 -11985.5808 309.8050 455221.8022 11.4672 5.5037 SMD 994400 -10.7784 -10.7119 1.39262 0 0 -413.999 PRESSURE: 994400 -11507.7 -176.228 326.412 -176.228 -12085.4 127.114 334.704 122.643 -13407.6 GPRESSURE: 994400 900.109 17.0554 96.8015 74.1247 28.9231 -66.397 175.651 197.105 -1180.38 PRESSAVG: 994400 557.329 61.9696 39.2848 61.9696 654.673 109.874 50.8435 113.252 -1136.23 GPRESSAVG: 994400 548.624 61.164 34.179 67.6405 661.829 115.635 51.9826 100.148 -1148.64 ENERGY: 994400 6390.8190 12470.7273 5094.2268 245.1929 -113245.3516 1012.4058 0.2810 0.0000 35159.3645 -52872.3345 308.0445 -88031.6989 -52685.4274 310.3042 -12333.5669 -83.7818 456146.9665 25.2578 20.6052 SMD 994500 -10.9382 -10.8302 1.51163 0 0 -422.337 PRESSURE: 994500 -11249.1 -6.80088 -14.3966 -6.80088 -11149.1 139.199 -13.4012 133.449 -13003.9 GPRESSURE: 994500 1035.91 44.4092 46.6179 257.094 881.76 12.6846 63.4882 67.5608 -890.745 PRESSAVG: 994500 579.289 131.574 86.897 131.574 569.754 165.062 92.0784 160.987 -1306.98 GPRESSAVG: 994500 581.336 125.075 93.1767 121.674 572.135 159.7 96.1869 157.608 -1299.75 ENERGY: 994500 6326.9981 12256.9886 5107.9478 245.4790 -113545.6318 1382.1608 0.6348 0.0000 35351.7274 -52873.6953 309.7298 -88225.4227 -52684.8295 309.1512 -11800.7063 342.3093 456108.1736 -52.6448 -48.7589 SMD 994600 -10.9298 -10.7566 1.79053 0 0 -441.784 PRESSURE: 994600 -11385.1 -71.9956 287.417 -71.9956 -11400.8 109.157 274.265 105.727 -13484.6 GPRESSURE: 994600 824.18 -46.0461 265.895 21.3065 473.187 60.1898 316.883 24.2118 -1398.23 PRESSAVG: 994600 591.71 133.139 68.2965 133.139 720.411 83.7921 64.2756 79.1649 -1228.58 GPRESSAVG: 994600 590.752 139.095 68.0912 138.997 712.841 85.3634 58.6668 80.062 -1222.53 ENERGY: 994600 6502.3127 12334.4575 5117.6914 248.4602 -113579.0485 1241.4921 1.5306 0.0000 35248.6635 -52884.4406 308.8269 -88133.1041 -52703.4559 309.7241 -12090.1799 -33.6214 456396.0808 27.8464 27.0215 SMD 994700 -11.1412 -10.7234 1.54233 0 0 -424.609 PRESSURE: 994700 -11393 480.717 372.772 480.717 -11357.1 118.662 366.938 114.02 -13258.2 GPRESSURE: 994700 603.936 192.944 251.231 259.549 458.373 256.876 303.765 126.352 -1274.3 PRESSAVG: 994700 497.336 173.728 132.347 173.728 620.455 145.81 119.739 144.701 -1180.16 GPRESSAVG: 994700 509.965 159.785 120.589 184.219 627.416 133.99 127.052 143.562 -1183.42 ENERGY: 994700 6437.3259 12413.7450 5076.4572 228.1792 -113218.0516 1182.8575 0.6204 0.0000 34996.5549 -52882.3115 306.6180 -87878.8664 -52701.3017 309.3009 -12002.7581 -70.6623 457370.1912 -20.7899 -15.3455 SMD 994800 -11.2266 -10.3313 1.66587 0 0 -433.262 PRESSURE: 994800 -11350.4 282.619 290.023 282.619 -11139.2 -49.3903 282.018 -49.5412 -12193.5 GPRESSURE: 994800 1132.73 195.928 160.554 4.2987 1101.49 -44.8056 -77.611 -76.76 -74.8845 PRESSAVG: 994800 526.984 103.191 181.631 103.191 513.203 98.098 175.476 98.1371 -1090.41 GPRESSAVG: 994800 532.032 112.405 184.354 96.2287 520.99 103.303 164.359 92.9088 -1089.77 ENERGY: 994800 6401.5230 12229.1227 5117.2622 249.0301 -113724.5902 1549.1542 0.5043 0.0000 35251.5936 -52926.4002 308.8525 -88177.9938 -52742.4955 309.1052 -11561.0116 719.7771 454966.6338 -16.7420 -12.2498 SMD 994900 -11.2103 -10.5674 1.76795 0 0 -440.424 PRESSURE: 994900 -11875 -9.93741 344.837 -9.93741 -12140.8 105.979 360.952 105.093 -13516.7 GPRESSURE: 994900 550.204 -193.71 235.426 -83.0198 192.906 116.688 163.411 165.582 -1179.75 PRESSAVG: 994900 661.082 48.0454 219.168 48.0454 561.264 92.5383 224.652 91.0165 -1263.56 GPRESSAVG: 994900 649.451 55.0313 229.705 53.3101 557.33 97.5111 226.739 89.7757 -1263.28 ENERGY: 994900 6365.1845 12292.0431 5160.4983 254.0994 -113375.8604 1157.5566 1.5617 0.0000 35247.3486 -52897.5681 308.8153 -88144.9167 -52715.6263 309.5842 -12510.8315 -145.5470 456070.4279 -13.7377 -18.8323 SMD 995000 -10.8973 -10.4993 1.83915 0 0 -445.44 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 995000 -11066.7 169.036 50.9625 169.036 -11477.5 -59.9687 68.8869 -67.4838 -13101.7 GPRESSURE: 995000 1039.8 191.463 99.4584 24.8817 599.734 -113.787 148.884 -289.423 -999.432 PRESSAVG: 995000 594.046 -11.3473 175.494 -11.3473 588.821 120.783 193.53 116.49 -1183.71 GPRESSAVG: 995000 592.014 -13.0346 167.268 -12.8639 580.917 112.568 197.877 120.149 -1187 TIMING: 995000 CPU: 23119, 0.0232335/step Wall: 23119, 0.0232335/step, 32.301 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 995000 6215.1875 12305.4852 5079.1490 248.4135 -113272.3779 1145.9572 2.1831 0.0000 35371.3415 -52904.6609 309.9017 -88276.0024 -52712.3758 309.2695 -11881.9948 213.3658 456122.1322 -0.2823 -4.6889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 995000 WRITING COORDINATES TO DCD FILE AT STEP 995000 WRITING COORDINATES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART VELOCITIES SMD 995100 -10.8336 -10.5698 1.95915 0 0 -453.847 PRESSURE: 995100 -11639.7 69.5702 258.805 69.5702 -11629.5 204.84 272.309 197.435 -13942.6 GPRESSURE: 995100 233.169 142.617 143.876 -163.556 207.67 96.6081 113.236 72.588 -1616.58 PRESSAVG: 995100 596.296 -47.0883 144.186 -47.0883 673.652 109.149 159.186 99.3883 -1239.16 GPRESSAVG: 995100 601.608 -44.0205 145.479 -44.2689 677.02 111.638 160.029 92.3842 -1239.23 ENERGY: 995100 6383.1205 12474.4509 5036.7359 260.2700 -113677.9558 1196.5169 2.0913 0.0000 35434.5728 -52890.1975 310.4557 -88324.7703 -52704.2920 310.3773 -12403.9364 -391.9133 455960.7914 10.2631 13.1339 SMD 995200 -11.2207 -10.5505 1.62222 0 0 -430.507 PRESSURE: 995200 -11425 74.9257 479.961 74.9257 -12124.3 -75.5439 489.411 -79.8434 -13336.1 GPRESSURE: 995200 926.93 -132.374 316.403 -128.886 481.26 -116.881 229.021 -39.7933 -1060.05 PRESSAVG: 995200 567.103 -69.7261 246.831 -69.7261 629.549 -1.62791 260.311 -8.57407 -1176.24 GPRESSAVG: 995200 571.975 -75.4384 243.707 -70.3135 633.937 3.70642 253.881 11.1631 -1177.63 ENERGY: 995200 6434.9875 12235.0952 5114.7879 242.7593 -113556.5287 1309.1892 1.3924 0.0000 35298.2323 -52920.0849 309.2612 -88218.3172 -52736.7250 309.2306 -12295.1605 116.0464 455880.5805 6.8050 9.4261 SMD 995300 -10.8178 -10.6222 1.97684 0 0 -455.215 PRESSURE: 995300 -11822.2 143.855 111.171 143.855 -11703.7 388.63 112.271 397.942 -13590.3 GPRESSURE: 995300 871.742 -126.418 86.6246 85.3815 827.476 477.918 77.9329 86.4123 -1072.99 PRESSAVG: 995300 588.361 -15.0934 90.3983 -15.0934 670.463 19.4036 94.1305 22.609 -1260.85 GPRESSAVG: 995300 588.469 -13.3408 90.4196 -26.8758 675.688 21.7995 88.0761 9.20769 -1256.9 ENERGY: 995300 6343.6279 12288.1556 5134.4770 266.8070 -113918.8366 1464.1637 2.0349 0.0000 35477.3634 -52942.2073 310.8306 -88419.5707 -52755.9719 310.0166 -12372.0700 208.7420 455322.0369 -0.6758 2.4178 SMD 995400 -11.0282 -10.6268 1.44292 0 0 -418.189 PRESSURE: 995400 -11504.4 343.215 174.325 343.215 -11394.9 -133.414 180.13 -133.078 -13667.7 GPRESSURE: 995400 882.48 211.994 121.45 122.319 813.569 -238.5 120.181 -89.925 -1409.48 PRESSAVG: 995400 587.856 12.7391 53.1319 12.7391 634.598 117.281 55.103 120.493 -1200 GPRESSAVG: 995400 580.219 9.66851 56.8058 11.399 629.715 113.183 71.9299 129.791 -1210.24 ENERGY: 995400 6345.0557 12301.5229 5163.9646 238.9691 -113588.1674 1408.9918 2.4608 0.0000 35156.0755 -52971.1270 308.0157 -88127.2025 -52778.8884 310.1897 -12189.0276 95.5231 454948.5059 7.4862 -0.1011 SMD 995500 -11.1171 -10.4927 1.55172 0 0 -425.817 PRESSURE: 995500 -11807.5 540.437 138.439 540.437 -11054.3 -22.1575 144.395 -14.6449 -12938.7 GPRESSURE: 995500 652.01 258.841 129.43 262.418 1215.34 -107.451 57.9478 -43.676 -671.443 PRESSAVG: 995500 556.586 28.0318 0.0935632 28.0318 703.157 -13.8906 7.25064 -6.63673 -1279.66 GPRESSAVG: 995500 555.478 22.3085 1.82564 34.6812 699.646 -9.42426 -7.34741 -13.0468 -1278.86 ENERGY: 995500 6349.6545 12314.7498 5129.5746 255.3919 -113527.7409 1266.2484 2.6021 0.0000 35161.8385 -53047.6812 308.0662 -88209.5196 -52867.9885 308.5443 -11933.5194 398.6347 454070.6900 -6.6387 -7.9126 SMD 995600 -10.7691 -10.7624 1.37995 0 0 -413.952 PRESSURE: 995600 -11883.7 505.098 53.3647 505.098 -11240.2 -85.0833 60.9502 -83.2072 -12800.1 GPRESSURE: 995600 553.109 335.978 -29.8966 245.215 904.531 45.5355 89.7533 32.8772 -905.698 PRESSAVG: 995600 548.476 75.3294 47.0382 75.3294 708.755 79.2078 54.5275 83.6269 -1208.2 GPRESSAVG: 995600 551.394 73.5163 43.6734 85.2796 705.345 78.5711 57.6103 85.6449 -1209.14 ENERGY: 995600 6369.7399 12107.9033 5145.5214 246.1157 -113688.4405 1406.0058 1.3651 0.0000 35358.5361 -53053.2532 309.7895 -88411.7893 -52869.9012 308.7982 -11974.6937 183.9807 454572.1261 16.3441 15.8665 SMD 995700 -10.811 -10.7374 1.64018 0 0 -432.103 PRESSURE: 995700 -11858.6 -161.725 297.274 -161.725 -11405.1 32.5552 299.51 39.8388 -13514.1 GPRESSURE: 995700 510.581 -321.214 120.898 -224.05 545.961 49.2219 247.196 69.91 -1220.6 PRESSAVG: 995700 464.585 95.2603 23.5954 95.2603 761.966 1.03716 32.0627 6.21496 -1261.94 GPRESSAVG: 995700 462.392 108.162 25.0935 82.0929 766.188 1.22728 41.0235 15.3248 -1259.25 ENERGY: 995700 6330.5615 12179.5094 5108.2015 240.4658 -113618.7066 1314.2446 2.3478 0.0000 35379.0885 -53064.2873 309.9696 -88443.3758 -52873.1520 309.8825 -12259.2864 -54.6847 454887.8039 -11.7976 -10.2224 SMD 995800 -10.6211 -10.6435 1.05944 0 0 -391.823 PRESSURE: 995800 -11908.3 -96.4412 -1.94854 -96.4412 -11192.2 -23.463 13.7443 -21.0067 -13219.8 GPRESSURE: 995800 238.084 -30.0339 113.976 -136.404 529.422 48.2233 155.724 22.8354 -984.693 PRESSAVG: 995800 424.734 64.7469 86.0267 64.7469 724.034 152.517 97.4984 155.753 -1145.46 GPRESSAVG: 995800 419.231 55.2411 89.1508 64.8549 714.036 137.163 102.909 154.182 -1128.17 ENERGY: 995800 6284.9359 12273.2625 5096.5866 240.0064 -113534.5540 1295.8257 2.7088 0.0000 35235.7026 -53105.5255 308.7133 -88341.2281 -52918.7031 309.4258 -12106.7895 -72.3959 455229.1527 1.1039 1.6973 SMD 995900 -10.654 -10.5602 1.14563 0 0 -397.88 PRESSURE: 995900 -12114.9 188.233 231.445 188.233 -11331.8 165.278 241.484 163.846 -14042.9 GPRESSURE: 995900 144.348 29.9078 233.726 81.2105 433.585 42.0389 229.473 315.356 -1569.61 PRESSAVG: 995900 493.911 75.857 -38.5842 75.857 734.117 140.218 -29.6269 144.723 -1279.54 GPRESSAVG: 995900 497.337 75.6454 -46.3925 79.6057 746.745 149.771 -39.106 143.112 -1291.34 ENERGY: 995900 6375.2249 12241.3039 5057.1220 248.4061 -113120.5116 959.4724 1.8074 0.0000 35150.0794 -53087.0954 307.9631 -88237.1749 -52902.9749 308.5968 -12496.5409 -330.5594 455657.6536 -17.1722 -15.7527 SMD 996000 -10.7504 -10.644 0.998207 0 0 -387.707 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 996000 -11761.6 299.66 334.235 299.66 -11278.2 447.066 343.41 444.785 -13502.7 GPRESSURE: 996000 831.428 252.334 186.962 -18.1427 1085.66 338.163 282.674 417.343 -1218.68 PRESSAVG: 996000 411.32 91.8928 5.16882 91.8928 864.872 318.481 17.6926 313.381 -1214.38 GPRESSAVG: 996000 408.39 89.5488 5.62581 91.6538 865.224 317.575 9.12248 317.039 -1213.81 TIMING: 996000 CPU: 23142.3, 0.0232536/step Wall: 23142.3, 0.0232536/step, 32.3225 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 996000 6387.4433 12128.9284 5044.4711 244.6403 -113492.9196 1358.9321 3.2959 0.0000 35220.6276 -53104.5808 308.5812 -88325.2084 -52915.5822 307.7446 -12180.8334 232.8006 455699.5952 20.6038 19.9360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 996000 WRITING COORDINATES TO DCD FILE AT STEP 996000 WRITING COORDINATES TO RESTART FILE AT STEP 996000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 996000 FINISHED WRITING RESTART VELOCITIES SMD 996100 -11.1127 -10.6584 1.51832 0 0 -423.913 PRESSURE: 996100 -12098.7 125.048 -348.092 125.048 -11219 482.658 -341.014 477.426 -12669.4 GPRESSURE: 996100 245.243 152.373 -69.9897 83.6276 793.709 335.112 -210.781 112.819 -845.645 PRESSAVG: 996100 404.029 94.1391 82.2837 94.1391 753.56 180.303 87.6822 174.235 -1137.96 GPRESSAVG: 996100 404.825 92.6978 84.7768 89.2567 748.865 180.808 97.882 171.775 -1136.77 ENERGY: 996100 6331.0421 12243.8394 5016.7413 239.4544 -113278.7799 1203.5331 1.6911 0.0000 35162.1637 -53080.3146 308.0690 -88242.4783 -52894.1234 308.6037 -11995.7024 64.4358 455675.5750 6.5425 5.6409 SMD 996200 -10.7342 -10.9439 1.21983 0 0 -403.244 PRESSURE: 996200 -11758.2 -47.8896 -165.373 -47.8896 -11450.3 448.424 -151.103 442.061 -12962.3 GPRESSURE: 996200 515.607 -83.4306 -24.5895 80.1162 606.735 283.19 72.0066 331.303 -1011.65 PRESSAVG: 996200 380.96 67.5983 -84.3352 67.5983 650.341 234.58 -72.3423 230.844 -1080.75 GPRESSAVG: 996200 376.817 79.0158 -80.2917 69.0189 644.471 228.692 -74.197 222.302 -1077.7 ENERGY: 996200 6305.5735 12203.2553 5050.6463 249.5133 -113176.1808 1166.1315 1.4373 0.0000 35229.4196 -52970.2040 308.6583 -88199.6236 -52788.3630 308.1903 -12056.9194 36.8973 456413.1903 -16.4819 -18.8043 LDB: ============= START OF LOAD BALANCING ============== 23191.4 LDB: ============== END OF LOAD BALANCING =============== 23191.4 SMD 996300 -11.0375 -10.78 1.83435 0 0 -446.01 PRESSURE: 996300 -11654.7 101.976 -70.9646 101.976 -11625.8 410.725 -60.9479 419.679 -12905.6 GPRESSURE: 996300 498.594 51.0525 -129.649 198.304 617.295 354.337 46.9018 181.027 -931.192 PRESSAVG: 996300 420.364 123.411 35.2252 123.411 687.793 128.736 43.0653 133.029 -1054.36 GPRESSAVG: 996300 426.912 115.812 29.1701 121.917 692.26 152.524 44.5909 129.214 -1059.75 ENERGY: 996300 6365.7667 12263.1521 5090.6206 237.0195 -113239.5072 1064.2547 1.2502 0.0000 35295.0299 -52922.4134 309.2331 -88217.4433 -52736.6981 309.1601 -12062.0356 61.5657 456518.0948 17.9311 19.8067 LDB: ============= START OF LOAD BALANCING ============== 23193.7 LDB: TIME 23193.7 LOAD: AVG 1.54537 MAX 1.60771 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26101 LDB: TIME 23193.7 LOAD: AVG 1.54537 MAX 1.60771 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26101 LDB: ============== END OF LOAD BALANCING =============== 23193.7 SMD 996400 -10.9182 -10.3822 1.35177 0 0 -412.55 PRESSURE: 996400 -11677.8 508.065 -58.0415 508.065 -11619.3 178.599 -43.9935 178.81 -13125.6 GPRESSURE: 996400 406.637 457.341 99.3951 250.38 443.719 103.886 -97.8653 147.145 -1196.92 PRESSAVG: 996400 470.457 126.415 34.3593 126.415 565.105 199.56 50.272 201.687 -1076.46 GPRESSAVG: 996400 462.687 124.45 36.284 125.979 564.017 181.408 50.6665 210.986 -1076.84 ENERGY: 996400 6351.1382 12160.5077 5058.5361 218.8926 -113106.1453 1218.7937 1.0487 0.0000 35052.4356 -53044.7926 307.1076 -88097.2282 -52864.3101 309.0613 -12140.8900 -115.5219 457361.1328 -13.6331 -16.7118 SMD 996500 -11.02 -10.2718 1.4744 0 0 -421.14 PRESSURE: 996500 -11649.2 169.754 -23.9801 169.754 -11297.7 266.836 -12.8531 263.127 -12931.7 GPRESSURE: 996500 665.41 -3.98307 -50.0712 27.3753 890.065 154.306 47.9964 -40.4243 -909.484 PRESSAVG: 996500 560.055 114.586 114.943 114.586 551.342 235.737 125.976 234.161 -1093.52 GPRESSAVG: 996500 562.405 115.999 113.485 121.107 554.113 246.363 126.185 226.929 -1095.02 ENERGY: 996500 6390.6690 12211.7070 5051.6378 241.4900 -113410.5917 1324.5807 1.1130 0.0000 35085.9752 -53103.4191 307.4015 -88189.3943 -52919.1057 308.2349 -11959.5637 215.3304 456254.7724 5.9590 7.1669 SMD 996600 -10.7207 -9.95239 1.24143 0 0 -405.023 PRESSURE: 996600 -12139.7 89.6997 125.041 89.6997 -11258 311.879 136.318 308.237 -12811.2 GPRESSURE: 996600 294.622 114.178 179.224 -63.5826 861.592 96.9935 64.5751 235.222 -872.834 PRESSAVG: 996600 454.033 39.7261 26.7456 39.7261 556.702 225.155 40.2639 221.946 -994.668 GPRESSAVG: 996600 458.07 44.8023 25.9942 40.9887 555.66 211.58 38.1878 230.718 -991.855 ENERGY: 996600 6345.7628 12279.9864 5042.7939 254.1473 -113432.1553 1201.4903 0.6102 0.0000 35320.2149 -52987.1494 309.4538 -88307.3643 -52803.4635 308.7720 -12069.6286 94.4596 455705.4319 5.3557 7.2917 SMD 996700 -11.1479 -10.0486 1.21451 0 0 -403.222 PRESSURE: 996700 -11685.2 255.821 35.6013 255.821 -11473.3 519.763 54.7599 514.437 -13312.7 GPRESSURE: 996700 545.616 42.18 171.908 -33.0107 614.938 197.432 54.826 356.012 -1005.16 PRESSAVG: 996700 451.869 24.1734 143.029 24.1734 718.487 257.989 160.824 253.557 -1189.23 GPRESSAVG: 996700 455.296 27.4348 150.272 15.5173 726.894 264.908 152.382 253.762 -1197.97 ENERGY: 996700 6456.8613 12258.3637 5056.1280 247.0620 -113481.4781 1336.0461 1.1623 0.0000 35090.1845 -53035.6703 307.4384 -88125.8548 -52852.7997 310.0843 -12157.0529 51.7984 455085.1488 -6.2929 -5.2591 SMD 996800 -11.2595 -10.2913 1.23588 0 0 -404.776 PRESSURE: 996800 -11854.5 235.373 -169.583 235.373 -11634.5 75.5624 -154.592 70.0557 -13054.5 GPRESSURE: 996800 439.195 155.337 -52.1034 137.05 812.558 22.5872 -169.635 -114.407 -919.626 PRESSAVG: 996800 393.997 -73.7602 -125.298 -73.7602 770.14 231.236 -109.767 228.445 -1088.86 GPRESSAVG: 996800 395.45 -80.8759 -123.606 -67.5676 769.367 230.238 -95.1874 235.196 -1083.48 ENERGY: 996800 6415.0798 12360.6556 5046.4885 266.7946 -113714.6865 1288.0228 1.2492 0.0000 35297.4909 -53038.9051 309.2547 -88336.3960 -52857.8269 309.0273 -12181.1444 110.7092 456287.1138 25.0913 27.1122 SMD 996900 -10.7061 -10.6444 1.42503 0 0 -417.988 PRESSURE: 996900 -11636.3 193.831 -129.08 193.831 -10985.7 155.69 -116.744 141.778 -12533.4 GPRESSURE: 996900 807.006 272.206 -14.094 70.5307 785.852 173.668 56.2206 76.2525 -690.658 PRESSAVG: 996900 372.778 81.0531 -63.2049 81.0531 757.927 71.1204 -49.3592 59.8282 -1124.32 GPRESSAVG: 996900 371.09 85.6275 -61.2847 84.3111 741.43 75.1512 -49.5594 55.3996 -1123.23 ENERGY: 996900 6354.9103 12199.8719 5089.1270 248.4670 -113652.6640 1534.1443 2.0152 0.0000 35312.8883 -52911.2400 309.3896 -88224.1284 -52729.8644 309.5907 -11718.4871 300.7332 455649.9144 2.1281 -3.5702 SMD 997000 -10.636 -10.861 1.57124 0 0 -428.216 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 997000 -11945 16.0537 -76.1254 16.0537 -10991.8 0.516932 -63.3613 -19.7004 -13276.2 GPRESSURE: 997000 295.131 -36.8408 -66.0382 121.912 650.349 -98.8108 -26.5125 12.1947 -1398.35 PRESSAVG: 997000 422.969 40.8219 -11.8094 40.8219 697.424 -62.8357 0.0615366 -82.6871 -1059.88 GPRESSAVG: 997000 424.893 46.3008 -24.027 26.0828 695.606 -54.3847 -7.3085 -84.2481 -1061.88 TIMING: 997000 CPU: 23165.5, 0.0232716/step Wall: 23165.5, 0.0232716/step, 32.3411 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 997000 6449.6552 12334.3926 5061.5585 227.4665 -113458.1367 1249.9245 1.8270 0.0000 35311.0874 -52822.2251 309.3738 -88133.3124 -52643.2953 310.2092 -12070.9938 -150.9558 456921.4305 20.1719 19.5391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 997000 WRITING COORDINATES TO DCD FILE AT STEP 997000 WRITING COORDINATES TO RESTART FILE AT STEP 997000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 997000 FINISHED WRITING RESTART VELOCITIES SMD 997100 -10.9347 -10.6564 1.66318 0 0 -434.673 PRESSURE: 997100 -12093.3 -312.317 -165.705 -312.317 -11124.5 -156.306 -158.608 -163.978 -12588.3 GPRESSURE: 997100 377.965 -235.235 14.8706 -107.735 881.252 -90.1339 -70.9211 -6.71085 -790.331 PRESSAVG: 997100 454.447 -21.8263 44.5882 -21.8263 733.404 65.3584 52.5515 52.2186 -1154.12 GPRESSAVG: 997100 454.204 -22.9198 56.2418 -17.4875 757.372 50.9964 54.798 50.9975 -1161.72 ENERGY: 997100 6401.1306 12280.6163 5034.7479 278.1101 -113745.9931 1446.4245 0.8465 0.0000 35453.8699 -52850.2473 310.6248 -88304.1172 -52664.5349 310.4950 -11935.3858 156.2955 455709.4242 11.2446 16.6198 SMD 997200 -11.0175 -10.7376 1.28322 0 0 -408.343 PRESSURE: 997200 -12043.9 59.1985 263.275 59.1985 -11163.7 35.8621 268.233 38.7697 -13294.3 GPRESSURE: 997200 448.733 161.336 163.164 100.452 613.133 -11.2365 195.211 -194.855 -1424.41 PRESSAVG: 997200 550.296 34.1486 24.7056 34.1486 686.867 129.731 33.4166 128.399 -1240.6 GPRESSAVG: 997200 546.182 23.9054 21.1778 38.7704 676.629 132.567 22.0949 133.685 -1231.37 ENERGY: 997200 6480.7929 12248.6368 5027.8205 247.1328 -112983.3535 1052.5817 0.3979 0.0000 35127.9391 -52798.0518 307.7692 -87925.9909 -52612.3874 309.8633 -12167.3251 -120.8489 457678.0755 -1.1474 -2.8532 SMD 997300 -10.9306 -10.5437 1.41815 0 0 -417.788 PRESSURE: 997300 -11613 1.01198 374.499 1.01198 -11686.5 68.8893 383.778 75.4385 -13449.3 GPRESSURE: 997300 716.606 113.944 3.04617 28.0844 494.426 191.209 184.632 73.4102 -1364.49 PRESSAVG: 997300 452.495 83.299 56.6398 83.299 606.357 63.6035 64.4918 66.3248 -1004.97 GPRESSAVG: 997300 449.321 81.5354 52.8329 88.2307 603.464 68.3527 79.8006 57.2463 -1004.73 ENERGY: 997300 6367.8323 12209.7908 5087.0366 238.5148 -113250.8212 1169.0485 0.7255 0.0000 35390.5772 -52787.2955 310.0702 -88177.8727 -52594.5525 308.7575 -12249.5929 -51.1531 457056.7133 17.9614 16.0186 SMD 997400 -10.5639 -10.5723 1.0477 0 0 -392.119 PRESSURE: 997400 -11826.7 189.417 343.903 189.417 -11652.7 -154.42 354.993 -151.14 -13795.1 GPRESSURE: 997400 140.997 116.167 196.706 198.271 412.288 -56.4353 203.318 -71.7012 -1861.89 PRESSAVG: 997400 584.087 88.453 83.8272 88.453 734.344 23.1905 89.8731 32.1259 -1291.76 GPRESSAVG: 997400 586.323 103.12 91.5594 77.0501 745.922 15.9238 79.6302 37.6136 -1299.61 ENERGY: 997400 6519.0683 12334.7692 5068.5022 234.9786 -113111.7162 1083.7455 1.2760 0.0000 35103.0451 -52766.3313 307.5510 -87869.3764 -52589.5464 309.4722 -12424.7997 -436.2004 456233.8739 8.8918 10.8799 SMD 997500 -10.3762 -10.4518 1.36329 0 0 -414.115 PRESSURE: 997500 -11695 148.153 -17.6594 148.153 -11504.6 92.9787 -13.0932 98.4631 -12786.6 GPRESSURE: 997500 719.673 133.035 74.1502 150.049 533.614 -3.23924 82.6853 139.59 -1011.98 PRESSAVG: 997500 453.629 71.4695 5.68177 71.4695 702.135 2.07879 17.9035 3.81522 -1208.61 GPRESSAVG: 997500 458.044 59.7919 -3.48462 74.0673 696.69 8.90812 26.58 -4.10711 -1207.51 ENERGY: 997500 6381.1520 12045.2938 5132.6214 253.5779 -113307.9422 1339.9315 0.6309 0.0000 35421.9919 -52732.7426 310.3455 -88154.7345 -52547.8865 309.4629 -11995.4301 80.4344 456092.6238 -17.6138 -17.5906 SMD 997600 -10.0704 -10.3845 1.24289 0 0 -405.819 PRESSURE: 997600 -12126.1 138.03 -207.975 138.03 -12262.8 62.6447 -196.782 47.6867 -13284.6 GPRESSURE: 997600 -84.5807 367.314 101.756 103.753 -132.753 -54.1756 -149.479 -150.317 -1409.97 PRESSAVG: 997600 415.131 60.7684 -63.0462 60.7684 743.422 -12.2273 -57.3046 -16.101 -1157.03 GPRESSAVG: 997600 415.332 60.7237 -54.6243 62.7462 740.968 -15.7835 -57.6323 -10.8972 -1159.76 ENERGY: 997600 6416.9371 12245.3653 5094.0869 229.0334 -113094.8429 1135.2144 0.6480 0.0000 35205.8511 -52767.7067 308.4518 -87973.5578 -52581.4453 309.6671 -12557.8329 -542.4333 458179.8062 0.5067 -1.1549 SMD 997700 -11.0943 -10.3191 1.3172 0 0 -411.052 PRESSURE: 997700 -11964.8 120.523 51.7119 120.523 -11436.8 256.848 55.2487 247.016 -12815.7 GPRESSURE: 997700 543.951 176.877 228.739 71.8761 915.819 -21.2447 61.8796 -18.0484 -765.424 PRESSAVG: 997700 456.389 83.5295 -40.6575 83.5295 676.045 141.212 -36.7849 132.245 -1101.81 GPRESSAVG: 997700 462.355 82.2572 -40.8282 86.7412 669.521 139.173 -43.0062 132.198 -1092.23 ENERGY: 997700 6456.8386 12152.8717 5136.3890 237.6336 -113348.6222 1327.9015 0.7763 0.0000 35240.4933 -52795.7182 308.7553 -88036.2115 -52610.7676 308.9568 -12072.4332 231.4488 456494.7230 10.2082 13.2144 SMD 997800 -10.5788 -10.3292 1.37627 0 0 -415.225 PRESSURE: 997800 -12046.7 -352.962 4.16981 -352.962 -11428.1 306.777 13.3841 308.072 -13798.5 GPRESSURE: 997800 93.4597 -147.314 194.966 -226.347 780.557 128.494 -29.3107 168.18 -1501.28 PRESSAVG: 997800 498.822 22.4165 -21.3001 22.4165 697.519 136.651 -14.3584 130.33 -1165.53 GPRESSAVG: 997800 487.721 29.4788 -25.489 14.2305 692.563 141.334 -13.7633 119.974 -1163.47 ENERGY: 997800 6460.2664 12330.6670 5096.5084 239.4215 -113231.5021 1091.9629 1.3124 0.0000 35203.6953 -52807.6682 308.4329 -88011.3635 -52621.3234 309.2047 -12424.4397 -209.0872 456541.1464 10.2700 5.6047 SMD 997900 -10.6916 -10.8848 1.2249 0 0 -404.778 PRESSURE: 997900 -11706.8 -129.077 217.174 -129.077 -10936.3 360.926 228.621 371.501 -13259.7 GPRESSURE: 997900 515.453 50.7918 259.918 -107.145 1090.59 138.423 95.4994 17.0348 -1184.48 PRESSAVG: 997900 481.869 26.7979 -10.3861 26.7979 741.048 94.9476 2.23357 95.8339 -1207.61 GPRESSAVG: 997900 478.367 29.272 -11.2541 32.5254 746.805 89.5251 3.96234 105.044 -1210.84 ENERGY: 997900 6357.5342 12223.8757 5065.8741 229.3454 -113378.1820 1242.6615 1.1536 0.0000 35529.7690 -52727.9686 311.2897 -88257.7375 -52536.2780 309.1129 -11967.6087 140.5213 456642.6649 5.1032 4.7768 SMD 998000 -10.5373 -10.4602 1.41199 0 0 -417.846 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 998000 -11453.1 125.103 -144.658 125.103 -10821.4 214.308 -133.994 213.744 -13188.4 GPRESSURE: 998000 736.716 226.417 -118.729 261.893 1053.68 206.472 -91.5673 18.3556 -756.276 PRESSAVG: 998000 418.577 92.557 95.998 92.557 688.544 199.333 104.479 206.014 -1119.46 GPRESSAVG: 998000 427.111 84.8223 83.4579 85.1667 692.586 200.304 112.246 216.882 -1117.6 TIMING: 998000 CPU: 23188.9, 0.0233871/step Wall: 23188.9, 0.0233871/step, 32.4951 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 998000 6441.2951 12340.5706 5092.6164 243.0463 -113451.3798 1399.4893 0.4252 0.0000 35120.2979 -52813.6390 307.7022 -87933.9369 -52625.1345 309.4628 -11820.9587 344.7068 456694.4635 -4.1132 0.6993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 998000 WRITING COORDINATES TO DCD FILE AT STEP 998000 WRITING COORDINATES TO RESTART FILE AT STEP 998000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 998000 FINISHED WRITING RESTART VELOCITIES SMD 998100 -10.2685 -10.6881 1.578 0 0 -429.45 PRESSURE: 998100 -11795.7 283.397 -63.2073 283.397 -11714.7 335.297 -44.2764 313.012 -13270 GPRESSURE: 998100 351.526 285.399 -21.5746 211.106 241.273 128.321 -125.405 259.511 -1259.08 PRESSAVG: 998100 595.782 170.584 3.11379 170.584 702.213 211.028 18.3557 202.378 -1204.47 GPRESSAVG: 998100 588.748 165.743 14.58 170.284 698.529 219.343 11.9587 186.128 -1204.56 ENERGY: 998100 6467.0226 12092.9511 5100.1352 240.6648 -113231.3378 1207.1589 1.0101 0.0000 35244.7292 -52877.6659 308.7924 -88122.3951 -52699.1624 308.8355 -12260.1345 -222.0942 456977.5595 31.1737 27.5706 SMD 998200 -11.2629 -10.8381 1.4641 0 0 -421.606 PRESSURE: 998200 -11473.1 122.351 -295.513 122.351 -11346.8 223.183 -286.574 206.9 -12782.8 GPRESSURE: 998200 355.417 168.212 -170.265 250.822 545.714 182.4 -225.363 131.885 -1109.21 PRESSAVG: 998200 550.218 96.6631 -17.1759 96.6631 658.501 144.406 -9.15701 127.278 -1143.85 GPRESSAVG: 998200 545.589 107.616 -8.95869 106.517 659.391 129.237 -8.51466 136.664 -1150.84 ENERGY: 998200 6418.3896 12193.0586 5069.0164 241.6179 -113116.6044 1184.1349 1.4516 0.0000 35209.9994 -52798.9360 308.4881 -88008.9353 -52617.0409 309.3182 -11867.5499 -69.3598 456872.2121 21.6245 18.0454 SMD 998300 -10.3894 -10.3615 1.74149 0 0 -440.947 PRESSURE: 998300 -11762.9 8.97219 -65.0685 8.97219 -11110.1 540.123 -62.992 531.795 -12863.3 GPRESSURE: 998300 262.267 55.409 38.5395 165.611 752.716 397.545 -143.919 353.886 -946.19 PRESSAVG: 998300 410.163 47.7336 -4.28313 47.7336 689.903 125.576 0.123589 115.958 -1072.31 GPRESSAVG: 998300 418.507 43.457 -10.5173 39.0481 688.529 124.621 1.09688 116.173 -1070.62 ENERGY: 998300 6410.7642 12131.3291 5090.6417 249.4795 -113386.0955 1171.3356 0.9186 0.0000 35549.6650 -52781.9616 311.4641 -88331.6267 -52594.0828 309.7035 -11912.0962 22.9312 456859.2389 9.2519 12.1401 SMD 998400 -10.8 -10.7125 1.77356 0 0 -443.246 PRESSURE: 998400 -11930.3 17.8783 -98.8851 17.8783 -11225 353.631 -97.8779 354.222 -13183.8 GPRESSURE: 998400 368.962 136.345 -134.409 -72.237 592.271 116.445 -77.3119 2.09776 -1161.13 PRESSAVG: 998400 417.149 35.7601 78.0623 35.7601 671.832 104.917 79.0304 99.6414 -1135.54 GPRESSAVG: 998400 428.869 39.0292 60.9899 40.7745 669.874 116.893 75.4078 94.5543 -1133.58 ENERGY: 998400 6367.6445 12262.4105 5157.9271 261.9510 -113016.2727 1031.1507 1.5653 0.0000 35147.0641 -52786.5595 307.9367 -87933.6236 -52601.6651 309.5562 -12113.0246 -66.6336 456644.1171 -15.5180 -11.6113 SMD 998500 -11.1441 -10.3622 1.5791 0 0 -429.804 PRESSURE: 998500 -11846 238.914 130.942 238.914 -11344.5 32.4344 130.39 29.9319 -13174.6 GPRESSURE: 998500 632.403 165.122 69.2383 103.433 799.569 -71.461 93.4539 7.40111 -1102.92 PRESSAVG: 998500 603.645 100.778 92.4556 100.778 655.127 55.6675 93.2872 56.5858 -1235.74 GPRESSAVG: 998500 593.502 91.3463 102.123 104.053 650.732 46.4825 93.6606 58.7229 -1224.49 ENERGY: 998500 6381.5729 12301.2256 5112.7248 269.7428 -113302.3250 1247.6145 1.0486 0.0000 35254.1585 -52734.2372 308.8750 -87988.3958 -52550.8049 309.6229 -12121.6972 109.6826 456248.6949 7.6772 6.5818 SMD 998600 -11.331 -10.2143 1.54734 0 0 -427.667 PRESSURE: 998600 -12091.9 181.026 -116.354 181.026 -11069.7 -2.19948 -122.218 -2.29267 -13281.8 GPRESSURE: 998600 309.296 7.36305 -71.9522 26.8026 941.224 -101.587 -149.211 -41.2655 -1103.48 PRESSAVG: 998600 489.171 99.6418 12.6115 99.6418 700.055 -75.6218 11.5207 -79.2431 -1235.49 GPRESSAVG: 998600 490.322 108.391 14.0291 91.2826 709.954 -62.1331 8.10908 -73.2835 -1246.43 ENERGY: 998600 6339.6463 12366.8347 5102.6703 248.1727 -113222.8060 1138.5365 0.4902 0.0000 35214.3140 -52812.1413 308.5259 -88026.4553 -52621.1616 309.3680 -12147.7833 49.0143 456176.6273 -15.4228 -15.3847 SMD 998700 -11.0403 -10.3292 1.33787 0 0 -413.183 PRESSURE: 998700 -12015.7 218.795 -132.681 218.795 -11822.6 -14.5863 -141.146 -11.4881 -13578.6 GPRESSURE: 998700 503.732 100.255 -130.379 225.477 424.024 38.1297 -72.0467 -173.949 -1415.01 PRESSAVG: 998700 491.679 107.5 -62.7434 107.5 678.767 55.6905 -67.4238 56.3095 -1130.63 GPRESSAVG: 998700 488.567 98.2358 -56.887 114.874 678.461 46.8868 -62.7484 54.9848 -1129.22 ENERGY: 998700 6366.6009 12285.4798 5119.3046 255.8214 -113570.0001 1278.3152 0.6919 0.0000 35426.1199 -52837.6666 310.3816 -88263.7864 -52650.1680 309.5309 -12472.2976 -162.4176 455804.2362 13.2719 12.6040 SMD 998800 -10.9536 -10.2536 1.57197 0 0 -429.517 PRESSURE: 998800 -11500 57.4168 117.338 57.4168 -11302.6 147.738 107.153 154.227 -13082.9 GPRESSURE: 998800 780.108 94.1926 89.8683 93.6516 674.411 285.945 213.987 135.56 -1115.18 PRESSAVG: 998800 585.381 128.162 -23.3233 128.162 599.211 84.3531 -31.6708 87.3957 -1080.6 GPRESSAVG: 998800 574.657 139.276 -19.6853 124.533 602.742 91.0641 -34.0669 80.7704 -1072.15 ENERGY: 998800 6372.4796 12299.4508 5138.6090 273.2050 -113435.0789 1184.3241 0.8025 0.0000 35308.6504 -52857.5574 309.3524 -88166.2079 -52675.7604 309.5634 -11961.8553 113.1122 455589.3676 34.6654 35.0818 SMD 998900 -10.768 -10.2291 1.36368 0 0 -415.115 PRESSURE: 998900 -11447.7 215.315 125.22 215.315 -11848.2 78.0496 118.325 80.8145 -12813.6 GPRESSURE: 998900 821.04 200.533 238.958 -6.62677 361.57 4.8518 62.3914 28.9853 -999.064 PRESSAVG: 998900 513.483 79.9465 -65.3548 79.9465 514.256 7.82039 -74.1572 13.0639 -1070.75 GPRESSAVG: 998900 524.68 78.3679 -68.1151 77.2466 514.703 1.63487 -67.9246 20.63 -1077.43 ENERGY: 998900 6378.5901 12252.1227 5133.4353 238.7852 -113462.5117 1302.9168 0.9444 0.0000 35384.6768 -52771.0403 310.0185 -88155.7170 -52581.9963 309.8083 -12036.4787 61.1819 456561.4258 -14.3377 -12.6809 SMD 999000 -10.9045 -10.2089 1.45975 0 0 -421.859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 999000 -11781.5 -82.0235 356.874 -82.0235 -11176.8 -83.4029 356.426 -85.5244 -12848.3 GPRESSURE: 999000 499.56 -108.459 198.34 -97.1822 849.691 -141.461 89.4952 -88.3015 -761.632 PRESSAVG: 999000 523.274 46.5321 39.1238 46.5321 586.075 104.264 36.7428 103.447 -1129.14 GPRESSAVG: 999000 526.983 34.435 32.0807 49.7316 585.789 106.362 33.9769 91.0864 -1133.16 TIMING: 999000 CPU: 23212.3, 0.0233284/step Wall: 23212.3, 0.0233284/step, 32.4071 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 999000 6391.6518 12236.8405 5109.5739 240.8742 -113366.7877 1420.5960 0.7253 0.0000 35159.0632 -52807.4629 308.0418 -87966.5260 -52629.9597 309.2501 -11935.5195 195.8732 456587.5451 -6.5971 -6.7943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 999000 WRITING COORDINATES TO DCD FILE AT STEP 999000 WRITING COORDINATES TO RESTART FILE AT STEP 999000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 999000 FINISHED WRITING RESTART VELOCITIES SMD 999100 -10.7404 -10.2964 1.51487 0 0 -425.758 PRESSURE: 999100 -11570.1 194.021 291.307 194.021 -12248.1 25.7889 299.306 23.9807 -13254.5 GPRESSURE: 999100 576.906 82.7265 77.3769 6.49035 397.965 -134.409 -59.3257 4.24849 -997.165 PRESSAVG: 999100 509.45 120.21 -17.598 120.21 581.818 -37.2919 -14.6278 -42.1749 -1134.97 GPRESSAVG: 999100 505.682 124.68 -26.7131 111.018 583.468 -46.7592 -13.5287 -39.688 -1129.3 ENERGY: 999100 6416.8563 12155.0009 5123.9696 245.5763 -113407.9089 1314.1369 0.5885 0.0000 35330.6196 -52821.1609 309.5449 -88151.7804 -52628.8048 309.4225 -12357.5444 -7.4313 456480.4077 -14.5677 -13.3820 SMD 999200 -10.6876 -10.345 1.76626 0 0 -443.294 PRESSURE: 999200 -11456.3 -40.5352 176.656 -40.5352 -11858.8 194.055 188.204 198.13 -13020.7 GPRESSURE: 999200 818.452 -162.238 -17.1949 14.5367 616.511 47.7392 -108.406 0.00238387 -914.158 PRESSAVG: 999200 567.058 45.4883 43.0058 45.4883 582.008 -2.97842 55.282 -1.36274 -1066.69 GPRESSAVG: 999200 563.486 48.7986 64.4003 53.8367 575.619 9.2033 41.5555 -0.194283 -1064.69 ENERGY: 999200 6446.6292 12149.3063 5098.1007 243.4282 -113557.3663 1370.4688 1.2444 0.0000 35405.5697 -52842.6191 310.2016 -88248.1887 -52652.5421 310.2764 -12111.9425 173.6015 457738.8602 27.4600 24.8034 SMD 999300 -10.4611 -10.6238 1.84422 0 0 -448.78 PRESSURE: 999300 -12005.2 83.6784 198.865 83.6784 -11599.3 246.01 208.307 253.818 -12990.1 GPRESSURE: 999300 560.767 68.9192 76.8559 33.8113 487.366 197.988 364.356 120.566 -1080.28 PRESSAVG: 999300 594.388 71.9106 82.1177 71.9106 507.367 49.9013 94.863 55.2492 -1083.73 GPRESSAVG: 999300 592.638 64.8131 74.3825 74.2819 499.732 39.742 111.901 56.7496 -1084.26 ENERGY: 999300 6432.9808 12172.5592 5132.5566 241.9978 -113488.3008 1209.4289 0.5533 0.0000 35403.4127 -52894.8116 310.1827 -88298.2243 -52706.0239 309.5867 -12198.1912 -10.7165 457167.0906 6.0081 2.7042 SMD 999400 -10.8905 -11.0273 1.67515 0 0 -437.103 PRESSURE: 999400 -11541.3 180.515 45.4509 180.515 -11433 185.13 54.2828 181.733 -13037.3 GPRESSURE: 999400 584.876 160.281 -8.14149 108.916 534.433 119.017 43.99 111.301 -1113.03 PRESSAVG: 999400 463.061 144.986 96.8116 144.986 511.797 36.4098 107.104 38.0921 -1037.88 GPRESSAVG: 999400 473.721 139.22 97.9879 141.387 518.862 45.0676 98.3117 44.0846 -1048.12 ENERGY: 999400 6321.2427 12211.6649 5090.5294 266.3901 -113252.9125 1100.7071 1.4535 0.0000 35292.0229 -52968.9019 309.2068 -88260.9248 -52778.5930 309.2748 -12003.8846 2.0926 456809.7823 -21.0071 -18.5125 SMD 999500 -10.5081 -10.6922 1.57752 0 0 -430.389 PRESSURE: 999500 -12052.1 243.729 45.602 243.729 -11112.2 -83.3226 59.8088 -97.9949 -13015.4 GPRESSURE: 999500 343.862 -16.2323 -128.181 142.507 787.956 10.86 17.4795 -118.339 -973.803 PRESSAVG: 999500 460.77 75.944 107.507 75.944 657.123 98.9338 118.432 90.5033 -1112.3 GPRESSAVG: 999500 456.71 84.7527 103.785 76.8524 657.407 97.0103 119.3 90.9563 -1105.36 ENERGY: 999500 6470.8586 12109.5704 5106.9413 248.8543 -113629.8827 1371.4472 1.3998 0.0000 35399.8314 -52920.9798 310.1513 -88320.8112 -52739.2842 308.9681 -12059.8961 52.6717 456757.7649 1.8633 2.9203 SMD 999600 -10.5604 -10.7421 1.41928 0 0 -419.464 PRESSURE: 999600 -12003 131.536 -415.394 131.536 -10906.7 59.6164 -399.512 53.5107 -13559 GPRESSURE: 999600 521.07 13.4989 -96.7969 3.02014 818.579 16.8952 -244.321 87.3076 -1342.86 PRESSAVG: 999600 570.298 138.114 57.8087 138.114 654.417 43.0975 71.907 30.3913 -1272.42 GPRESSAVG: 999600 570.373 139.729 64.2311 140.765 657.438 44.7634 75.3588 26.7011 -1273.16 ENERGY: 999600 6417.1634 12073.2245 5098.6150 235.8368 -113554.8074 1432.2624 1.1558 0.0000 35315.4615 -52981.0882 309.4121 -88296.5496 -52798.8441 309.0942 -12156.2313 -1.0694 456291.8273 -15.9008 -15.1178 SMD 999700 -10.7821 -10.9133 1.43612 0 0 -420.704 PRESSURE: 999700 -11966.5 266.549 -349.526 266.549 -12070.5 7.93809 -333.416 2.92208 -13651 GPRESSURE: 999700 502.315 271.966 -268.881 329.802 -74.3073 70.1631 -323.106 249.236 -1716.12 PRESSAVG: 999700 608.881 155.634 21.2183 155.634 633.065 80.8837 43.3453 70.76 -1161.93 GPRESSAVG: 999700 610.113 156.397 10.4093 154.256 630.212 73.4245 48.9491 72.7828 -1154.86 ENERGY: 999700 6470.0355 12192.3903 5081.1915 230.8740 -113364.8140 1152.9566 1.6057 0.0000 35323.4837 -52912.2768 309.4824 -88235.7604 -52723.2145 309.6701 -12562.6373 -429.3718 456763.4015 26.6713 28.4900 SMD 999800 -10.978 -10.5928 1.42299 0 0 -419.861 PRESSURE: 999800 -11406.7 2.70798 201.186 2.70798 -11214.7 -72.1788 214.978 -76.999 -13463.2 GPRESSURE: 999800 887.183 -13.8764 38.2725 -20.7035 854.707 -5.72613 -20.9738 -16.3172 -1433.39 PRESSAVG: 999800 591.256 253.254 66.3822 253.254 570.243 -32.9188 78.0884 -35.5581 -1198.81 GPRESSAVG: 999800 586.317 250.407 73.5454 254.51 573.55 -20.4994 70.0272 -36.6588 -1197.01 ENERGY: 999800 6345.5533 12305.7864 5171.7690 256.0162 -113494.8059 1381.7957 1.6289 0.0000 35067.5397 -52964.7168 307.2400 -88032.2565 -52786.2204 309.3418 -12028.2268 102.8322 456004.4330 -12.4354 -12.3821 SMD 999900 -10.5498 -11.0407 1.87176 0 0 -451.11 PRESSURE: 999900 -11351.3 323.452 -0.324544 323.452 -11499.9 36.2618 20.7548 16.7801 -12733.8 GPRESSURE: 999900 950.279 370.636 29.1069 298.089 713.609 -14.6309 -23.1119 11.8776 -730.314 PRESSAVG: 999900 619.41 191.502 45.5344 191.502 597.308 -81.1529 58.7925 -90.5629 -1234.05 GPRESSAVG: 999900 619.725 190.636 40.2128 191.268 598.202 -91.019 68.5683 -87.8111 -1246.32 ENERGY: 999900 6400.8792 12122.1338 5126.7381 249.1131 -113513.7421 1233.7752 2.0459 0.0000 35444.0254 -52935.0314 310.5385 -88379.0568 -52754.9433 309.3328 -11861.6776 311.1915 455257.4882 -5.7784 -9.4634 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1000000 -10.6102 -10.641 1.59994 0 0 -432.294 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1000000 -11461.5 -54.2538 46.4951 -54.2538 -11176.8 14.9778 60.6944 6.14375 -13977.2 GPRESSURE: 1000000 602.193 -2.45653 154.82 148.46 831.28 308.234 -40.5681 107.227 -1587.88 PRESSAVG: 1000000 522.918 73.1693 78.9048 73.1693 648.386 -41.4623 96.4842 -50.7735 -1236.72 GPRESSAVG: 1000000 526.912 79.8394 87.4015 64.3963 648.984 -45.01 94.2217 -57.4392 -1231.26 TIMING: 1000000 CPU: 23235.6, 0.0233159/step Wall: 23235.6, 0.0233159/step, 32.3832 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000000 6361.9748 12233.1970 5162.8777 257.4438 -113645.6057 1423.8478 2.3528 0.0000 35289.4739 -52914.4378 309.1844 -88203.9117 -52727.1370 309.8273 -12205.1421 -51.4687 455389.0535 -21.8059 -18.4540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000000 WRITING COORDINATES TO DCD FILE AT STEP 1000000 WRITING COORDINATES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART VELOCITIES SMD 1000100 -10.5058 -10.8036 1.72088 0 0 -440.766 PRESSURE: 1000100 -11346.4 225.314 152.789 225.314 -11299.9 -333.675 166.361 -337.059 -13137.7 GPRESSURE: 1000100 664.712 -23.6048 190.115 57.7689 832.774 -241.341 190.13 -77.2485 -1031.33 PRESSAVG: 1000100 538.508 131.215 27.2634 131.215 685.432 19.3218 44.5523 14.1585 -1271.88 GPRESSAVG: 1000100 530.847 135.661 20.1511 134.183 686.879 29.3706 34.3312 22.919 -1267.25 ENERGY: 1000100 6370.6616 12200.4368 5111.4472 258.6880 -113396.2893 1195.0443 2.5146 0.0000 35266.3718 -52991.1249 308.9820 -88257.4967 -52807.0603 308.6811 -11927.9822 155.3864 455247.0395 -15.9788 -16.5096 SMD 1000200 -10.6313 -10.6106 1.59536 0 0 -432.115 PRESSURE: 1000200 -12079.3 447.807 174.052 447.807 -11584.2 -283.635 185.599 -285.981 -13584 GPRESSURE: 1000200 224.343 365.76 81.3314 230.62 486.466 -1.44155 255.408 79.0389 -1360.11 PRESSAVG: 1000200 635.835 79.7892 85.3741 79.7892 658.068 -86.207 94.4475 -89.1789 -1209.18 GPRESSAVG: 1000200 641.624 68.9964 87.8678 83.9075 644.941 -83.4947 103.829 -93.3932 -1210.58 ENERGY: 1000200 6359.4403 12315.1129 5080.4546 243.4381 -113388.3054 1168.7895 2.1048 0.0000 35185.3998 -53033.5653 308.2726 -88218.9651 -52848.8655 308.7751 -12415.8536 -216.4342 455235.6956 28.2424 25.3285 LDB: ============= START OF LOAD BALANCING ============== 23284.7 LDB: ============== END OF LOAD BALANCING =============== 23284.7 SMD 1000300 -10.5562 -10.6409 1.19489 0 0 -404.36 PRESSURE: 1000300 -11156.3 378.834 349.172 378.834 -11297.2 44.7297 363.398 39.339 -13379.2 GPRESSURE: 1000300 1006.69 160.484 331.802 26.9852 862.689 129.466 83.3819 144.168 -1038.09 PRESSAVG: 1000300 703.935 127.384 113.355 127.384 641.809 20.5241 128.694 17.36 -1392.33 GPRESSAVG: 1000300 700.391 133.297 117.48 125.812 644.352 15.4657 126.737 2.76062 -1391.81 ENERGY: 1000300 6390.1020 12237.5424 5128.3210 255.5760 -113280.7579 1148.3033 2.0391 0.0000 35098.9911 -53019.8831 307.5155 -88118.8742 -52838.0828 308.5700 -11944.2102 277.0986 454251.1187 -15.5280 -15.6888 LDB: ============= START OF LOAD BALANCING ============== 23287 LDB: TIME 23287 LOAD: AVG 1.53497 MAX 1.56697 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25152 LDB: TIME 23287 LOAD: AVG 1.53497 MAX 1.56697 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25152 LDB: ============== END OF LOAD BALANCING =============== 23287 SMD 1000400 -10.4146 -10.6083 1.548 0 0 -428.963 PRESSURE: 1000400 -11516.5 111.979 -185.939 111.979 -11434.3 79.3399 -173.346 74.5364 -13582.1 GPRESSURE: 1000400 493.724 -55.4699 -116.302 98.4396 593.409 93.4542 -193.332 123.802 -1357.02 PRESSAVG: 1000400 766.632 160.573 34.6085 160.573 579.164 -41.7288 50.8065 -51.1346 -1452.34 GPRESSAVG: 1000400 762.918 175.639 28.491 168.209 585.072 -35.3754 42.2446 -36.1479 -1448.91 ENERGY: 1000400 6359.5998 12242.6396 5093.4607 235.8958 -113451.6654 1147.1316 2.5456 0.0000 35346.1973 -53024.1949 309.6814 -88370.3922 -52836.5879 309.4233 -12177.6424 -89.9618 453839.2031 -35.5158 -33.6390 SMD 1000500 -10.4445 -10.8498 1.28564 0 0 -410.804 PRESSURE: 1000500 -11277.5 363.325 65.521 363.325 -11170.2 288.976 85.9608 288.84 -13314.4 GPRESSURE: 1000500 844.984 149.732 -84.1783 171.621 793.488 89.4813 63.9677 265.105 -1256.37 PRESSAVG: 1000500 650.658 64.763 46.9821 64.763 648.261 57.6719 64.4814 54.7606 -1351.72 GPRESSAVG: 1000500 653.693 51.2322 48.9123 70.9083 644.641 48.8049 71.4536 62.9539 -1355.82 ENERGY: 1000500 6396.2978 12271.7431 5089.2561 237.7667 -113411.4561 1306.8609 2.3007 0.0000 35111.0512 -52996.1796 307.6212 -88107.2309 -52805.2829 309.0260 -11920.7090 127.3687 454499.6712 -17.6008 -19.1608 SMD 1000600 -10.2303 -10.5827 1.6162 0 0 -433.841 PRESSURE: 1000600 -11574 200.066 50.6679 200.066 -11598.3 7.49175 71.0204 10.0579 -13748.1 GPRESSURE: 1000600 451.549 53.1983 85.3359 80.8132 454.244 -195.967 125.466 -5.46897 -1645.11 PRESSAVG: 1000600 695.918 140.974 23.0584 140.974 623.276 -72.9791 42.3469 -67.6953 -1216.04 GPRESSAVG: 1000600 695.581 140.522 17.2302 127.338 624.243 -76.2315 31.557 -80.8311 -1211.67 ENERGY: 1000600 6373.2697 12211.5003 5111.4905 244.9415 -113257.5786 999.4805 2.2149 0.0000 35244.5822 -53070.0991 308.7911 -88314.6813 -52875.4796 308.9798 -12306.8270 -246.4374 455570.8998 34.3859 36.0503 SMD 1000700 -10.8054 -10.7783 1.57727 0 0 -431.206 PRESSURE: 1000700 -11272.3 -53.6647 -45.6009 -53.6647 -10898.4 173.435 -28.972 177.909 -12856 GPRESSURE: 1000700 694.17 177.835 22.738 27.3123 1144.37 231.237 94.912 278.88 -862.899 PRESSAVG: 1000700 627 109.074 31.452 109.074 453.431 59.0885 48.3592 61.8115 -1189.57 GPRESSAVG: 1000700 628.325 106.452 33.6223 112.562 457.7 68.952 58.5328 65.9248 -1187.17 ENERGY: 1000700 6317.6847 12232.9171 5094.5059 246.2077 -113637.6479 1357.4735 1.5443 0.0000 35307.1609 -53080.1538 309.3394 -88387.3147 -52885.6357 309.0015 -11675.5677 325.2125 455146.0295 -36.3783 -33.7156 SMD 1000800 -10.757 -10.5902 1.53844 0 0 -428.577 PRESSURE: 1000800 -12172.7 75.7986 -76.2959 75.7986 -11877.3 -114.425 -57.3557 -112.355 -13454 GPRESSURE: 1000800 3.16678 279.003 -33.5832 229.862 328.245 34.8281 -9.3512 83.8682 -1381.87 PRESSAVG: 1000800 682.098 79.8314 10.1503 79.8314 732.161 -3.84091 27.7622 -2.05792 -1321.33 GPRESSAVG: 1000800 687.969 87.3043 10.5303 82.3047 728.014 -13.8976 27.0678 -7.33423 -1324.04 ENERGY: 1000800 6443.1601 12313.3931 5114.4486 255.0414 -113372.6393 1101.2953 1.7740 0.0000 35220.2127 -52923.3142 308.5776 -88143.5269 -52743.9551 309.4603 -12501.3489 -350.1530 456850.7261 30.9770 30.6487 SMD 1000900 -10.7619 -10.6392 1.79322 0 0 -446.348 PRESSURE: 1000900 -11747.2 -62.1189 155.29 -62.1189 -12011.5 -238.978 176.98 -246.854 -14267.8 GPRESSURE: 1000900 410.154 56.786 192.199 -40.4875 501.845 -213.076 304.454 -158.367 -1741.29 PRESSAVG: 1000900 669.3 217.263 53.1753 217.263 600.428 -44.867 72.907 -45.6908 -1271.34 GPRESSAVG: 1000900 669.959 209.174 57.7611 215.91 605.239 -38.7199 83.8322 -47.8104 -1265.39 ENERGY: 1000900 6492.0782 12269.8044 5089.8447 252.6122 -113585.4649 1298.7410 2.2161 0.0000 35318.2778 -52861.8905 309.4368 -88180.1683 -52679.2846 310.0475 -12675.5073 -276.4288 456125.8607 -0.5377 3.2680 SMD 1001000 -10.2877 -10.7243 1.72145 0 0 -441.431 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1001000 -10988.5 220.226 -108.355 220.226 -11519.9 -371.765 -91.5244 -387.993 -12630 GPRESSURE: 1001000 1327.38 220.841 -142.875 390.694 984.786 -226.851 -81.5593 -323.789 -357.082 PRESSAVG: 1001000 658.127 141.831 22.588 141.831 486.767 -22.9223 39.9665 -34.2245 -1201.07 GPRESSAVG: 1001000 648.235 139.591 18.0585 130.214 478.214 -17.8633 37.2759 -21.106 -1204.45 TIMING: 1001000 CPU: 23258.8, 0.023242/step Wall: 23258.8, 0.023242/step, 32.274 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1001000 6443.5965 12216.4187 5067.9270 257.7599 -113685.3656 1381.7273 2.0220 0.0000 35349.6370 -52966.2772 309.7115 -88315.9142 -52789.1542 310.4898 -11712.8078 651.6960 455819.6036 -18.7259 -26.0011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1001000 WRITING COORDINATES TO DCD FILE AT STEP 1001000 WRITING COORDINATES TO RESTART FILE AT STEP 1001000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1001000 FINISHED WRITING RESTART VELOCITIES SMD 1001100 -10.6034 -10.6831 1.80138 0 0 -447.055 PRESSURE: 1001100 -11564.7 57.6257 42.8848 57.6257 -12017.6 -180.012 51.3035 -186.806 -13479.8 GPRESSURE: 1001100 363.538 60.3243 59.025 72.8525 243.995 4.93083 99.837 -183.544 -1393.17 PRESSAVG: 1001100 658.48 114.123 42.6633 114.123 565.076 -19.4939 51.605 -29.3276 -1224.52 GPRESSAVG: 1001100 656.579 115.195 35.9958 117.121 565.466 -23.1953 44.5534 -40.6479 -1230.97 ENERGY: 1001100 6424.9795 12392.7709 5114.2639 248.9910 -113534.3152 1296.7586 2.1192 0.0000 35092.1398 -52962.2922 307.4555 -88054.4321 -52781.6853 309.7551 -12354.0353 -261.8801 456090.6333 -0.3227 -2.9757 SMD 1001200 -10.1893 -10.4458 2.04481 0 0 -464.037 PRESSURE: 1001200 -11023.2 168.469 95.0665 168.469 -11939.1 -65.7026 108.161 -74.0215 -13050 GPRESSURE: 1001200 733.944 -4.87704 97.5868 65.3428 499.344 -116.423 -68.4297 -110.27 -1037.14 PRESSAVG: 1001200 655.419 91.0359 64.8784 91.0359 506.833 -134.516 78.1647 -146.002 -1190.2 GPRESSAVG: 1001200 671.53 89.1749 73.5156 98.3451 505.839 -139.304 77.0544 -140.934 -1197.54 ENERGY: 1001200 6367.4464 12337.0909 5033.6053 253.8285 -113545.6278 1192.0382 2.1973 0.0000 35343.4030 -53016.0181 309.6569 -88359.4212 -52827.4781 309.8978 -12004.1149 65.3834 456451.2564 -9.3166 -6.7228 SMD 1001300 -10.4323 -10.7627 1.88332 0 0 -452.887 PRESSURE: 1001300 -11668.4 -32.8821 249.922 -32.8821 -11839.2 -440.391 264.318 -449.179 -13437.6 GPRESSURE: 1001300 275.778 -4.57824 57.2347 -58.0967 543.856 -305.304 84.3681 -311.469 -1182.36 PRESSAVG: 1001300 540.941 29.4768 28.743 29.4768 610.336 -55.5313 41.2462 -67.0921 -1166.77 GPRESSAVG: 1001300 536.837 30.1617 23.3663 27.3848 609.94 -47.1318 37.7797 -56.6489 -1159.07 ENERGY: 1001300 6405.4444 12242.4964 5078.1895 238.8616 -113485.2504 1184.9845 2.0180 0.0000 35367.3959 -52965.8601 309.8671 -88333.2560 -52777.5082 309.9219 -12315.0733 -120.9073 456783.9523 -5.1659 -4.0980 SMD 1001400 -10.474 -10.7516 2.12708 0 0 -469.892 PRESSURE: 1001400 -11344.5 153.395 223.391 153.395 -11267 -150.845 244.888 -152.777 -12528 GPRESSURE: 1001400 622.068 126.482 148.536 18.057 793.223 -4.60454 71.707 -68.0967 -770.223 PRESSAVG: 1001400 520.491 -1.31222 136.746 -1.31222 576.017 -133.101 157.276 -146.785 -1122.08 GPRESSAVG: 1001400 514.336 7.25567 139.005 -7.32528 578.263 -137.293 164.198 -159.568 -1128.67 ENERGY: 1001400 6468.3668 12355.1617 5069.7784 242.8357 -113375.4536 1123.8469 1.8016 0.0000 35291.8262 -52821.8363 309.2050 -88113.6625 -52636.2628 309.6642 -11713.1765 215.0227 456123.6505 -8.5246 -12.0223 SMD 1001500 -10.3812 -10.8226 1.86282 0 0 -451.601 PRESSURE: 1001500 -11574.9 505.448 -45.7868 505.448 -11792.4 -244.162 -8.61493 -254.173 -13087.6 GPRESSURE: 1001500 528.461 381.624 -42.9107 392.443 330.513 -172.046 29.9087 -178.824 -1129.24 PRESSAVG: 1001500 678.526 46.8324 93.9298 46.8324 715.038 5.20687 124.071 -0.659146 -1298.66 GPRESSAVG: 1001500 682.215 49.8607 98.2865 43.1126 718.813 -0.181918 122.823 7.62988 -1285.02 ENERGY: 1001500 6406.4116 12074.2944 5057.1291 261.8238 -113238.3576 1094.9697 3.7742 0.0000 35519.6958 -52820.2591 311.2015 -88339.9549 -52624.2594 310.2470 -12151.6325 -90.0886 456756.4374 31.6332 38.6695 SMD 1001600 -10.5078 -10.8072 1.82941 0 0 -449.349 PRESSURE: 1001600 -11631.7 -55.2097 115.259 -55.2097 -11545.3 -70.55 137.734 -84.1192 -14129.2 GPRESSURE: 1001600 596.82 32.4676 107.593 -79.9115 620.916 -122.879 -60.8566 54.6396 -1700.86 PRESSAVG: 1001600 659.856 65.8938 135.025 65.8938 634.078 -5.80561 164.792 -12.5841 -1245.53 GPRESSAVG: 1001600 659.773 56.131 129.639 69.8028 636.205 -5.46284 173.527 -19.5584 -1244.32 ENERGY: 1001600 6362.5050 12422.0836 5042.4982 254.6486 -113420.4675 1140.0293 1.9128 0.0000 35297.4448 -52899.3452 309.2543 -88196.7900 -52708.9262 310.0689 -12435.4158 -161.0419 455381.5100 16.1332 17.2198 SMD 1001700 -10.4165 -10.5781 1.68186 0 0 -439.167 PRESSURE: 1001700 -11176.5 -258.686 -3.61076 -258.686 -11373.1 -20.5917 14.7844 -36.8541 -13410.2 GPRESSURE: 1001700 1097.97 -99.354 66.4237 -206.667 1150.32 -110.475 64.4323 -117.513 -1002.97 PRESSAVG: 1001700 724.096 -20.6694 136.604 -20.6694 591.711 12.9027 156.734 -3.99303 -1447.18 GPRESSAVG: 1001700 729.621 -7.13358 133.67 -20.4288 586.73 12.4783 144.988 0.653802 -1451.75 ENERGY: 1001700 6521.4958 12170.5165 5072.3644 259.1233 -113648.7650 1510.9412 1.3724 0.0000 35270.1807 -52842.7707 309.0154 -88112.9514 -52664.4923 309.6249 -11986.5960 415.1047 454024.1894 -43.7907 -45.1328 SMD 1001800 -10.4312 -10.9135 1.59838 0 0 -433.436 PRESSURE: 1001800 -11603.2 53.2282 19.2664 53.2282 -11774.8 -124.295 48.8005 -131.926 -13848.1 GPRESSURE: 1001800 536.585 -11.329 68.7787 2.97535 316.48 -155.622 274.315 -162.279 -1540.37 PRESSAVG: 1001800 756.639 -79.4522 66.4619 -79.4522 591.398 91.4835 90.1734 80.5515 -1318.47 GPRESSAVG: 1001800 755.791 -85.8431 63.8388 -82.2883 590.385 92.5682 79.7241 86.2378 -1315.99 ENERGY: 1001800 6380.0526 12284.5507 5095.0540 278.2900 -113304.3502 1192.3954 2.8651 0.0000 35240.3788 -52830.7637 308.7543 -88071.1425 -52648.6607 310.7168 -12408.7142 -229.1016 455082.5278 9.8557 10.0618 SMD 1001900 -10.302 -10.7833 1.61626 0 0 -434.748 PRESSURE: 1001900 -11746.1 102.296 207.78 102.296 -11497 84.4742 234.694 81.2292 -13919.7 GPRESSURE: 1001900 832.223 -164.084 70.6507 -44.0476 701.47 66.6782 309.891 169.683 -1599.66 PRESSAVG: 1001900 604.037 14.6267 12.6463 14.6267 524.569 62.1743 38.5753 57.5365 -1260.95 GPRESSAVG: 1001900 605.122 17.499 14.0948 20.4566 521.04 77.9241 51.973 48.7945 -1261.56 ENERGY: 1001900 6440.8225 12312.7806 5038.7850 252.0213 -113600.7313 1421.2407 2.9697 0.0000 35452.1846 -52679.9269 310.6100 -88132.1114 -52497.0248 311.4607 -12387.6140 -21.9884 454803.2082 -44.1158 -45.1329 SMD 1002000 -10.3077 -10.6734 1.57945 0 0 -432.26 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1002000 -11824.4 -19.7888 -227.984 -19.7888 -11975.6 -45.4869 -209.511 -49.9128 -12666.4 GPRESSURE: 1002000 610.145 56.724 -276.295 106.761 413.551 107.231 -206.147 -154.781 -922.514 PRESSAVG: 1002000 694.014 8.39501 20.8582 8.39501 469.555 34.1509 38.4481 32.275 -1105.73 GPRESSAVG: 1002000 690.766 14.997 28.1043 6.9158 474.156 11.5505 34.2181 34.7581 -1108.47 TIMING: 1002000 CPU: 23282.1, 0.0232759/step Wall: 23282.1, 0.0232759/step, 32.3148 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1002000 6363.8746 12249.1936 5048.4514 253.9900 -113304.2817 1128.1070 2.0541 0.0000 35585.8722 -52672.7388 311.7813 -88258.6110 -52482.1745 311.5234 -12155.4644 33.7272 455897.8693 19.2806 18.8165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1002000 WRITING COORDINATES TO DCD FILE AT STEP 1002000 WRITING COORDINATES TO RESTART FILE AT STEP 1002000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1002000 FINISHED WRITING RESTART VELOCITIES SMD 1002100 -10.3975 -10.6723 1.43937 0 0 -422.597 PRESSURE: 1002100 -11869.4 -155.528 120.67 -155.528 -12136.9 -252.037 138.68 -254.066 -13004.5 GPRESSURE: 1002100 204.821 125.497 -273.817 44.5338 108.836 54.5705 -14.3694 -115.378 -1231.47 PRESSAVG: 1002100 623.136 16.9924 31.6174 16.9924 461.651 -36.6493 53.0328 -42.3638 -1089.85 GPRESSAVG: 1002100 612.257 9.77886 22.5023 24.5318 471.82 -26.8941 45.9747 -34.6857 -1092.15 ENERGY: 1002100 6503.0734 12273.8586 5005.4621 257.6702 -113077.9054 973.7756 2.0122 0.0000 35382.1861 -52679.8674 309.9967 -88062.0534 -52495.3771 310.5724 -12336.9386 -305.9387 455910.3604 -1.6872 -2.6927 SMD 1002200 -10.7524 -10.8086 1.40281 0 0 -420.127 PRESSURE: 1002200 -11047.6 -94.0755 277.871 -94.0755 -11127.4 -185.798 295.275 -188.339 -12649 GPRESSURE: 1002200 1231.17 -5.33397 137.647 91.1136 992.372 -75.8006 126.035 -61.0201 -580.564 PRESSAVG: 1002200 689.01 -65.8855 181.151 -65.8855 468.062 -39.8296 195.324 -43.0896 -1205.29 GPRESSAVG: 1002200 690.27 -69.5128 181.927 -66.1968 468.042 -35.9125 200.266 -41.863 -1202.75 ENERGY: 1002200 6439.2218 12280.6598 5069.2082 242.3887 -113408.0598 1494.5378 2.1907 0.0000 35166.3436 -52713.5092 308.1056 -87879.8528 -52530.0691 310.2920 -11608.0133 547.6583 454882.0044 -16.0727 -14.8120 SMD 1002300 -10.4064 -10.5639 1.55198 0 0 -430.56 PRESSURE: 1002300 -11651.9 -357.246 356.243 -357.246 -12556.1 -357.152 387.422 -348.479 -14192.1 GPRESSURE: 1002300 527.47 -115.455 183.853 -91.3177 -79.3698 -141.006 316.11 -133.657 -2009.1 PRESSAVG: 1002300 703.36 -27.9592 89.3464 -27.9592 447.675 -84.2371 113.723 -82.846 -1216.94 GPRESSAVG: 1002300 712.427 -27.5593 83.1248 -31.8831 442.698 -84.1836 115.289 -88.77 -1215.77 ENERGY: 1002300 6423.2555 12241.4620 5003.2012 240.3382 -113090.4151 1050.7232 3.5492 0.0000 35495.0624 -52632.8234 310.9857 -88127.8859 -52439.5175 310.2181 -12800.0196 -520.3332 456476.9783 -21.9685 -20.2135 SMD 1002400 -10.7243 -10.765 1.85877 0 0 -451.945 PRESSURE: 1002400 -11453.5 -6.09182 320.177 -6.09182 -11293.1 -205.659 333.621 -203.318 -12939.5 GPRESSURE: 1002400 730.568 -17.9443 160.931 -22.6298 847.291 127.138 221.496 -57.4982 -796.541 PRESSAVG: 1002400 719.445 -4.77064 86.6777 -4.77064 435.649 -87.5266 109.138 -80.6154 -1147.34 GPRESSAVG: 1002400 716.193 2.17179 103.011 -22.1082 440.286 -86.4752 111.567 -92.7887 -1147.69 ENERGY: 1002400 6398.7840 12124.1418 5071.4797 257.9129 -113690.4439 1511.2971 1.1097 0.0000 35697.4912 -52628.2275 312.7592 -88325.7187 -52434.5743 311.0199 -11895.3857 260.4394 455435.2087 2.5843 2.9297 SMD 1002500 -10.979 -10.6976 1.21126 0 0 -407.026 PRESSURE: 1002500 -11471.1 -66.5469 -82.9123 -66.5469 -11358.6 -190.85 -80.0533 -194.917 -13251.5 GPRESSURE: 1002500 728.567 -300.417 -154.505 -235.408 839.325 -111.088 114.601 -88.2969 -1000.54 PRESSAVG: 1002500 622.852 -56.7767 59.966 -56.7767 518.626 -116.809 68.1506 -122.375 -1126.77 GPRESSAVG: 1002500 625.495 -65.4666 56.4448 -45.3412 513.419 -116.849 71.5252 -115.793 -1132.1 ENERGY: 1002500 6375.1309 12265.6166 5044.2413 257.9584 -113256.7962 1344.6288 0.6509 0.0000 35397.7646 -52570.8046 310.1332 -87968.5692 -52387.9618 310.5169 -12027.0442 189.1188 455793.9041 4.9020 2.2702 SMD 1002600 -10.6357 -10.5567 1.79804 0 0 -447.864 PRESSURE: 1002600 -11930.8 111.927 -209.79 111.927 -12276 -69.0504 -199.833 -68.9062 -13892.7 GPRESSURE: 1002600 214.598 -160.019 -204.4 -118.292 172.391 7.09715 -233.165 62.7585 -1509.58 PRESSAVG: 1002600 676.371 -35.586 55.0399 -35.586 491.646 -41.5751 62.3657 -41.8672 -1123.08 GPRESSAVG: 1002600 676.749 -37.6345 50.1323 -22.6185 493.269 -42.7813 64.4871 -39.0959 -1119.38 ENERGY: 1002600 6330.3003 12281.9478 5053.2406 252.8100 -113020.9444 1048.3611 0.3850 0.0000 35487.5293 -52566.3703 310.9197 -88053.8996 -52368.6559 310.6150 -12699.8719 -374.1969 457074.1381 14.9787 16.8806 SMD 1002700 -10.4573 -10.7741 1.3386 0 0 -416.012 PRESSURE: 1002700 -10811.3 159.191 -267.754 159.191 -11098.2 91.6858 -267.892 92.7224 -13119.9 GPRESSURE: 1002700 1086.96 91.6979 -111.85 -2.54052 1158.68 135.903 -307.29 250.787 -1047.25 PRESSAVG: 1002700 552.32 4.64365 -73.3874 4.64365 558.404 28.3688 -66.188 25.849 -1166.37 GPRESSAVG: 1002700 546.794 5.98008 -74.5045 3.85427 552.193 28.9627 -62.0943 17.1255 -1171.57 ENERGY: 1002700 6453.9750 12272.1629 5108.0576 245.4728 -113179.7965 1316.7405 0.8768 0.0000 35213.2427 -52569.2682 308.5165 -87782.5109 -52383.8037 310.4497 -11676.4828 399.4633 455938.8505 -18.5494 -24.1949 SMD 1002800 -10.2984 -10.6596 1.51011 0 0 -427.998 PRESSURE: 1002800 -11550.2 224.513 -211.844 224.513 -11760.7 123.714 -203.379 112.487 -13349 GPRESSURE: 1002800 344.986 174.718 -1.57614 241.104 145.418 -80.9998 -132.775 160.304 -1378.2 PRESSAVG: 1002800 649.383 137.382 -31.4455 137.382 451.402 22.4693 -29.3649 19.9334 -1138.16 GPRESSAVG: 1002800 648.353 144.075 -8.40551 142.871 446.052 17.0988 -45.6619 26.8778 -1131.74 ENERGY: 1002800 6431.3223 12283.7875 5110.2420 241.6798 -112861.3278 925.3119 2.3096 0.0000 35208.1304 -52658.5442 308.4717 -87866.6746 -52470.9271 311.0111 -12219.9715 -295.9325 457065.4026 -12.4581 -12.4464 SMD 1002900 -10.3286 -10.4596 1.35917 0 0 -417.581 PRESSURE: 1002900 -11601.7 -107.822 -371.053 -107.822 -11750.5 427.274 -375.114 411.659 -13217.2 GPRESSURE: 1002900 621.511 -32.2372 -188.458 31.4127 570.281 529.556 -365.388 186.483 -1206.77 PRESSAVG: 1002900 662.556 -6.72693 -45.9355 -6.72693 419.071 -54.8729 -41.3579 -72.3473 -1079.84 GPRESSAVG: 1002900 673.371 0.0663761 -69.1243 -21.1271 426.327 -52.7408 -27.1942 -78.8349 -1090.09 ENERGY: 1002900 6409.6098 12285.3967 5054.5143 265.0638 -113218.3010 1104.9491 4.0638 0.0000 35428.0026 -52666.7008 310.3981 -88094.7035 -52476.9445 310.3720 -12189.8108 -4.9926 456156.5062 0.5955 3.2027 SMD 1003000 -10.4673 -10.898 0.835156 0 0 -381.242 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1003000 -10949.1 -275.397 -334.827 -275.397 -10921.2 -134.263 -323.554 -152.147 -13405.5 GPRESSURE: 1003000 923.361 -206.704 -245.637 -24.9178 778.129 -147.352 -206.603 -18.2458 -1395.97 PRESSAVG: 1003000 703.436 59.5911 -30.6537 59.5911 657.649 -35.7845 -26.1438 -51.9505 -1331.72 GPRESSAVG: 1003000 697.548 54.6061 -26.8374 66.0996 648.156 -44.7339 -31.8223 -48.9713 -1321.62 TIMING: 1003000 CPU: 23305.3, 0.0232031/step Wall: 23305.3, 0.0232031/step, 32.2072 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1003000 6433.5298 12176.8552 5072.6406 241.0144 -113085.3595 1250.1495 4.2835 0.0000 35233.7940 -52673.0923 308.6966 -87906.8863 -52482.7750 310.4351 -11758.6036 101.8404 456987.3986 9.7879 8.0280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1003000 WRITING COORDINATES TO DCD FILE AT STEP 1003000 WRITING COORDINATES TO RESTART FILE AT STEP 1003000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1003000 FINISHED WRITING RESTART VELOCITIES SMD 1003100 -10.481 -10.5699 1.27518 0 0 -411.884 PRESSURE: 1003100 -11667.3 -272.911 -109.344 -272.911 -11247.8 47.6726 -109.018 26.8982 -13815.2 GPRESSURE: 1003100 319.97 5.07033 -167.467 -49.4604 445.347 -74.2392 -41.7706 7.46756 -1578.8 PRESSAVG: 1003100 795.118 23.6301 53.6425 23.6301 559.706 -43.2964 58.7616 -61.0377 -1297.09 GPRESSAVG: 1003100 795.156 14.6717 51.161 25.9575 570.334 -36.5213 57.488 -60.203 -1298.42 ENERGY: 1003100 6333.1401 12415.2666 5100.0826 247.8800 -113247.6240 1235.6325 3.5842 0.0000 35159.4863 -52752.5516 308.0456 -87912.0379 -52563.1821 309.5075 -12243.4280 -271.1618 457104.2965 19.2451 22.3578 SMD 1003200 -10.8917 -11.214 0.877756 0 0 -384.341 PRESSURE: 1003200 -10887.8 -32.6088 -317.23 -32.6088 -10582.5 -188.185 -314.354 -199.953 -12924.4 GPRESSURE: 1003200 1143.02 115.253 -245.394 102.423 1384.08 -171.547 -259.342 -4.94332 -510.463 PRESSAVG: 1003200 604.372 -25.3452 -86.5065 -25.3452 640.889 38.6494 -83.8944 20.6313 -1336.03 GPRESSAVG: 1003200 606.721 -15.1232 -87.9287 -28.2671 648.413 41.2319 -82.6701 24.2597 -1333.36 ENERGY: 1003200 6338.1863 12268.0043 5155.9917 231.7080 -113633.5617 1621.0207 2.7578 0.0000 35198.5778 -52817.3150 308.3880 -88015.8929 -52625.1325 309.5441 -11464.8946 672.2130 456081.3521 -30.2573 -26.0745 SMD 1003300 -10.7366 -10.9119 1.36835 0 0 -418.497 PRESSURE: 1003300 -11487.7 10.8849 -220.055 10.8849 -11868.2 -29.6806 -205.625 -54.1042 -13492.7 GPRESSURE: 1003300 947.341 91.0446 -233.835 -83.1749 647.727 -137.841 -263.247 64.4226 -828.85 PRESSAVG: 1003300 580.932 90.0331 15.2178 90.0331 470.007 39.4076 22.5273 24.5094 -1115.59 GPRESSAVG: 1003300 580.81 91.1455 12.0882 83.4244 469.785 42.0264 17.5294 29.8547 -1119.08 ENERGY: 1003300 6407.6137 12142.7317 5130.5298 252.3311 -113654.9480 1547.3377 4.3822 0.0000 35264.5600 -52905.4617 308.9661 -88170.0217 -52718.8423 309.1821 -12282.8356 255.4063 456559.5062 -21.5496 -22.8290 SMD 1003400 -10.827 -11.0049 1.13032 0 0 -402.028 PRESSURE: 1003400 -11425.1 363.82 95.2058 363.82 -11715.1 -42.2576 100.996 -63.5902 -13910.7 GPRESSURE: 1003400 736.583 112.957 197.722 96.559 635.568 -174.889 -115.709 104.151 -1513.13 PRESSAVG: 1003400 583.315 26.2801 -34.498 26.2801 606.62 -94.0177 -18.2161 -119.156 -1267.22 GPRESSAVG: 1003400 584.438 17.5307 -26.1764 33.2463 604.98 -90.3153 -18.7704 -122.45 -1274.85 ENERGY: 1003400 6451.4089 12237.0114 5029.3210 249.4483 -113479.7760 1322.4327 3.8019 0.0000 35256.3958 -52929.9559 308.8946 -88186.3518 -52751.8051 309.1340 -12350.3089 -46.9927 456661.7519 -25.7608 -28.4786 SMD 1003500 -10.705 -10.5006 1.32445 0 0 -415.585 PRESSURE: 1003500 -11391.4 139.667 -32.4426 139.667 -11812.9 -164.074 -32.1721 -183.876 -13365.3 GPRESSURE: 1003500 548.875 24.5058 -30.384 -20.0139 498.001 -158.37 -18.7907 -11.0059 -1192.29 PRESSAVG: 1003500 600.769 30.5009 -40.6639 30.5009 627.106 22.1694 -37.1599 2.52181 -1276.94 GPRESSAVG: 1003500 595.023 32.8549 -38.3662 32.8481 622.216 13.2113 -32.0045 5.46158 -1267.66 ENERGY: 1003500 6435.8899 12150.2914 5087.0852 246.6022 -113465.0958 1169.6447 2.3668 0.0000 35336.0692 -53037.1465 309.5927 -88373.2157 -52850.8527 308.8767 -12189.8747 -48.4729 457256.6824 -16.3545 -16.8067 SMD 1003600 -10.555 -10.9147 1.07172 0 0 -398.095 PRESSURE: 1003600 -11835 -3.52788 -331.259 -3.52788 -11275.2 -297.508 -333.58 -309.956 -13648.6 GPRESSURE: 1003600 204.998 -48.3713 -263.384 -108.353 823.963 -225.706 -171.747 -242.061 -1198.17 PRESSAVG: 1003600 685.591 68.8187 -112.474 68.8187 618.287 13.2789 -113.21 -1.79793 -1244.64 GPRESSAVG: 1003600 689.024 68.0106 -120.047 66.3466 622.526 4.97908 -112.991 -6.23146 -1248.54 ENERGY: 1003600 6441.2580 12235.2893 5066.6183 265.6197 -113555.0253 1311.5887 2.5331 0.0000 35155.1175 -53077.0007 308.0073 -88232.1182 -52894.3619 308.4130 -12252.9367 -56.4022 457965.8715 19.7445 21.0035 SMD 1003700 -10.5748 -10.5328 1.25661 0 0 -411.011 PRESSURE: 1003700 -11325.6 370.465 153.992 370.465 -11063.5 -108.228 152.974 -117.821 -13933.1 GPRESSURE: 1003700 666.06 300.716 14.3977 260.581 935.418 27.536 24.3202 -128.388 -1584.65 PRESSAVG: 1003700 577.093 148.448 -39.86 148.448 707.525 -71.0828 -42.8973 -81.947 -1298.38 GPRESSAVG: 1003700 567.914 145.979 -38.9478 145.093 703.114 -62.7191 -42.3073 -76.2125 -1300.5 ENERGY: 1003700 6461.2425 12081.5443 5090.3620 252.7019 -113287.9479 1176.2863 2.5245 0.0000 35186.0258 -53037.2607 308.2781 -88223.2865 -52839.3780 309.1823 -12107.3881 5.6086 457611.8889 -4.5879 -9.8246 SMD 1003800 -10.6518 -10.9135 1.23809 0 0 -409.793 PRESSURE: 1003800 -12306.7 403.765 -33.5125 403.765 -12172 173.444 -29.6138 164.184 -13678.2 GPRESSURE: 1003800 -344.495 262.986 59.3809 245.352 -26.1928 251.522 38.5457 47.0825 -1525.48 PRESSAVG: 1003800 484.466 86.4571 -35.5275 86.4571 793.376 3.44806 -34.5043 -5.23428 -1246.66 GPRESSAVG: 1003800 488.836 88.3111 -30.277 87.0364 793.85 2.99245 -30.788 -12.1118 -1248.12 ENERGY: 1003800 6440.5304 12222.5942 5049.5523 262.3469 -112998.8451 783.0416 1.7703 0.0000 35258.0452 -52980.9641 308.9091 -88239.0093 -52798.7040 308.4412 -12718.9551 -632.0554 458015.0615 10.3938 11.5221 SMD 1003900 -10.7223 -10.6199 1.02813 0 0 -395.275 PRESSURE: 1003900 -11116.2 439.274 -7.48577 439.274 -11160.7 32.7196 -3.87889 22.7622 -13244.4 GPRESSURE: 1003900 907.484 239.059 -23.8097 191.256 1022.9 -59.199 82.8593 -66.7276 -726.861 PRESSAVG: 1003900 476.764 200.805 15.2798 200.805 629.384 138.61 18.2536 129.481 -1180.19 GPRESSAVG: 1003900 485.902 209.235 12.4653 208.838 638.279 140.004 6.21184 127.711 -1181.97 ENERGY: 1003900 6469.3208 12122.8388 5083.5606 247.6383 -113395.2660 1361.7393 2.5793 0.0000 35176.7446 -52930.8444 308.1968 -88107.5890 -52750.1745 309.2910 -11840.4210 401.1742 456855.3405 -24.6806 -19.2635 SMD 1004000 -10.5943 -10.7013 1.06386 0 0 -397.827 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1004000 -11871.1 -106.926 -362.899 -106.926 -11051.9 -285.857 -350.232 -306.152 -13867 GPRESSURE: 1004000 318.694 17.4971 -109.993 -56.9549 917.282 -218.088 -189.193 -7.70228 -1532.2 PRESSAVG: 1004000 612.438 9.4158 -93.654 9.4158 754.612 -30.8589 -83.0054 -46.4611 -1336.22 GPRESSAVG: 1004000 605.28 12.4893 -98.6058 10.8883 743.333 -15.7134 -69.5919 -46.2196 -1320.49 TIMING: 1004000 CPU: 23328.8, 0.0234597/step Wall: 23328.8, 0.0234597/step, 32.5568 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1004000 6399.3921 12223.9819 5045.3194 266.5761 -113352.1094 1231.0771 3.1424 0.0000 35118.5081 -53064.1124 307.6865 -88182.6205 -52874.8505 309.0693 -12263.3015 -98.7399 457402.6187 10.2767 9.3742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1004000 WRITING COORDINATES TO DCD FILE AT STEP 1004000 WRITING COORDINATES TO RESTART FILE AT STEP 1004000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1004000 FINISHED WRITING RESTART VELOCITIES SMD 1004100 -10.3183 -10.5256 1.17165 0 0 -405.386 PRESSURE: 1004100 -10996.9 -59.0164 -44.9392 -59.0164 -11372.3 -96.2849 -40.326 -110.048 -13938.8 GPRESSURE: 1004100 873.008 153.36 92.1046 135.734 795.776 27.2952 85.3892 -36.8168 -1219.57 PRESSAVG: 1004100 547.282 63.7583 38.6979 63.7583 595.82 24.2942 50.3265 2.50219 -1192.91 GPRESSAVG: 1004100 549.891 56.2141 48.6549 55.0164 598.077 13.4075 36.4931 13.2321 -1196.55 ENERGY: 1004100 6496.2272 12260.0579 5064.1839 250.3921 -113647.4202 1485.8417 1.9218 0.0000 35056.5137 -53032.2819 307.1434 -88088.7956 -52847.7361 309.5252 -12102.6637 149.7381 456382.6462 -16.6034 -16.1939 SMD 1004200 -10.3292 -10.2595 1.27812 0 0 -412.853 PRESSURE: 1004200 -11197.1 166.675 -201.376 166.675 -11016.7 186.29 -192.602 179.377 -13238.6 GPRESSURE: 1004200 777.31 200.813 -57.3211 356.853 934.733 200.372 -172.491 128.273 -1022.06 PRESSAVG: 1004200 522.654 134.441 12.0613 134.441 749.959 102.247 19.3757 88.2334 -1328.97 GPRESSAVG: 1004200 525.97 142.605 -0.286269 129.266 756.657 93.2379 14.1229 71.0768 -1336.49 ENERGY: 1004200 6500.3258 12198.6215 5052.2648 261.9677 -113370.8858 1240.8858 3.9129 0.0000 35147.0619 -52965.8453 307.9367 -88112.9073 -52781.0727 309.3416 -11817.4749 229.9937 456892.8026 -18.7848 -17.9557 LDB: ============= START OF LOAD BALANCING ============== 23377.9 LDB: ============== END OF LOAD BALANCING =============== 23377.9 SMD 1004300 -10.409 -10.7378 1.38906 0 0 -420.63 PRESSURE: 1004300 -12153.9 101.458 -36.6215 101.458 -11305.5 -314.992 -26.0238 -328.951 -13621 GPRESSURE: 1004300 332.841 151.081 -39.3935 252.4 788.855 -181.586 39.7793 -35.7527 -1551.42 PRESSAVG: 1004300 553.564 274.747 -81.8423 274.747 755.726 -13.0417 -73.8814 -21.3985 -1259.25 GPRESSAVG: 1004300 562.896 264.056 -83.1187 287.928 744.735 -17.8139 -58.128 -10.3726 -1263.24 ENERGY: 1004300 6477.3680 12273.3273 5071.3584 233.0617 -113338.8031 1226.7336 3.8769 0.0000 35114.7386 -52938.3386 307.6535 -88053.0773 -52753.2088 309.3893 -12360.1628 -143.2407 456748.9427 16.6786 14.7963 LDB: ============= START OF LOAD BALANCING ============== 23380.2 LDB: TIME 23380.2 LOAD: AVG 1.54186 MAX 1.58712 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25958 LDB: TIME 23380.2 LOAD: AVG 1.54186 MAX 1.58712 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25958 LDB: ============== END OF LOAD BALANCING =============== 23380.2 SMD 1004400 -10.666 -10.5249 1.54047 0 0 -431.219 PRESSURE: 1004400 -11790.2 385.058 -252.057 385.058 -11253.5 156.887 -250.685 150.167 -13421.7 GPRESSURE: 1004400 627.824 227.048 -93.6438 150.613 1052.41 350.863 -11.2095 235.697 -1254.11 PRESSAVG: 1004400 455.639 227.981 -18.9782 227.981 776.381 56.5137 -9.56341 42.3731 -1204.22 GPRESSAVG: 1004400 445.319 229.361 -4.31542 218.836 785.432 69.3719 -6.6063 37.0268 -1199.66 ENERGY: 1004400 6586.6702 12300.3935 5006.0275 251.1164 -113634.1098 1335.2029 2.5849 0.0000 35134.4510 -53017.6635 307.8262 -88152.1145 -52833.9169 309.5625 -12155.1433 142.0417 454992.0057 9.2680 10.3629 SMD 1004500 -10.8517 -10.5947 1.61386 0 0 -436.388 PRESSURE: 1004500 -11825 34.7669 63.0857 34.7669 -11172 -246.758 59.269 -248.032 -12853 GPRESSURE: 1004500 500.603 -153.516 217.044 37.9636 812.072 10.4558 41.4966 32.8685 -712.092 PRESSAVG: 1004500 471.405 124.957 -31.4083 124.957 834.685 31.2382 -30.8079 27.9714 -1207.18 GPRESSAVG: 1004500 466.748 114.31 -29.8105 115.631 834.341 33.402 -34.9517 35.8613 -1199.94 ENERGY: 1004500 6432.1816 12438.8510 5040.4165 233.7707 -113619.0970 1240.8411 2.7525 0.0000 35289.8114 -52940.4722 309.1874 -88230.2836 -52760.6035 309.8649 -11950.0404 200.1942 455106.6225 32.9707 33.7174 SMD 1004600 -10.3878 -10.8818 1.08068 0 0 -399.412 PRESSURE: 1004600 -11745.7 211.481 -313.166 211.481 -11542.5 -26.7878 -309.038 -39.098 -13570.2 GPRESSURE: 1004600 529.909 95.7657 -0.877157 7.47544 581.102 12.4607 -28.5366 148.088 -1499.88 PRESSAVG: 1004600 471.794 129.561 -8.09482 129.561 624.936 24.912 -12.0962 26.5835 -1097.84 GPRESSAVG: 1004600 480.824 141.389 -15.4431 138.962 631.95 18.9574 -14.3678 18.3249 -1111.54 ENERGY: 1004600 6564.0182 12186.0088 5070.5700 233.6076 -113576.1469 1336.4985 2.4096 0.0000 35318.4000 -52864.6343 309.4379 -88183.0342 -52679.7153 310.3221 -12286.1526 -129.6221 456352.9635 -0.3696 0.4097 SMD 1004700 -10.8387 -10.7263 1.60776 0 0 -436.103 PRESSURE: 1004700 -11936.1 106.248 -427.937 106.248 -11750.4 -180.817 -428.841 -180.125 -13561.5 GPRESSURE: 1004700 477.688 72.6866 -110.801 73.21 618.121 -28.1106 -313.21 -142.571 -1328.08 PRESSAVG: 1004700 640.583 152.148 -61.6652 152.148 696.529 19.1004 -61.0504 13.5418 -1239.26 GPRESSAVG: 1004700 631.864 151.814 -63.5297 157.474 697.798 19.5811 -58.9372 11.2114 -1227.19 ENERGY: 1004700 6542.5743 12250.9959 5023.2949 236.8986 -113492.2630 1329.2015 2.0728 0.0000 35221.2095 -52886.0155 308.5863 -88107.2250 -52700.9893 310.6526 -12415.9989 -77.4229 456161.7928 32.6157 34.1577 SMD 1004800 -10.5531 -10.936 1.20386 0 0 -408.11 PRESSURE: 1004800 -11703.5 20.7367 -42.9771 20.7367 -11218.5 -106.131 -44.2779 -113.346 -12228.9 GPRESSURE: 1004800 874.061 107.397 68.8236 89.9948 828.304 -132.978 -91.4168 82.1078 -323.35 PRESSAVG: 1004800 600.043 105.893 -110.367 105.893 489.801 6.48205 -113.066 3.51475 -1128.86 GPRESSAVG: 1004800 613.402 104.397 -107.066 100.949 483.724 3.9309 -114.325 10.7985 -1137.07 ENERGY: 1004800 6444.2530 12370.7076 4959.8111 242.1956 -113271.2127 1107.8923 2.3865 0.0000 35227.1414 -52916.8251 308.6383 -88143.9665 -52736.6487 309.4651 -11716.9736 459.6717 456067.8211 -13.0062 -13.3145 SMD 1004900 -10.9003 -10.9005 1.60833 0 0 -436.282 PRESSURE: 1004900 -11888.8 328.236 -442.582 328.236 -11825.7 -80.9385 -439.349 -83.3139 -13305.2 GPRESSURE: 1004900 457.068 307.207 -96.9307 190.919 515.769 40.6786 -264.772 -37.6381 -1148.53 PRESSAVG: 1004900 504.198 91.6093 -102.492 91.6093 638.021 -149.67 -101.945 -156.034 -1106.84 GPRESSAVG: 1004900 495.848 84.3034 -95.3251 91.2373 634.787 -144.603 -100.702 -154.97 -1103.78 ENERGY: 1004900 6524.2463 12323.0268 5011.4271 237.5508 -113215.1421 1144.9824 2.4231 0.0000 35039.4627 -52932.0229 306.9940 -87971.4856 -52742.9843 309.4011 -12339.9250 -58.5644 456377.3266 11.7939 8.9522 SMD 1005000 -10.4525 -10.5935 1.45299 0 0 -425.558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1005000 -11850.9 284.91 103.468 284.91 -11424.5 -240.97 106.669 -251.032 -13001.9 GPRESSURE: 1005000 512.107 59.3784 4.36904 136.812 828.937 -71.5308 33.1508 -59.3886 -1043.41 PRESSAVG: 1005000 552.494 144.893 9.97323 144.893 596.435 -93.6458 12.48 -97.3715 -1124.26 GPRESSAVG: 1005000 550.772 148.078 9.37294 157.258 602.78 -90.995 16.2123 -97.8662 -1127.28 TIMING: 1005000 CPU: 23352.1, 0.0233238/step Wall: 23352.1, 0.0233238/step, 32.3618 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1005000 6394.7179 12293.1901 5007.2813 242.5476 -113700.0533 1372.1678 2.8399 0.0000 35402.9763 -52984.3324 310.1789 -88387.3087 -52793.6916 310.0025 -12092.4236 99.2125 455807.6157 8.2234 8.7584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1005000 WRITING COORDINATES TO DCD FILE AT STEP 1005000 WRITING COORDINATES TO RESTART FILE AT STEP 1005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1005000 FINISHED WRITING RESTART VELOCITIES SMD 1005100 -10.5207 -10.7357 0.916998 0 0 -388.387 PRESSURE: 1005100 -11633.5 107.849 -415.302 107.849 -11410.4 -367.535 -415.345 -367.899 -13457 GPRESSURE: 1005100 380.948 82.3504 -390.605 214.152 593.087 -149.777 -371.793 -73.8469 -1370.41 PRESSAVG: 1005100 454.5 72.9896 -5.24105 72.9896 651.114 -79.444 -0.317898 -86.1755 -1063.16 GPRESSAVG: 1005100 450.356 73.7619 -16.2628 61.5747 647.472 -88.3998 -2.18948 -78.3067 -1063.24 ENERGY: 1005100 6468.8869 12341.3959 5097.3866 239.4487 -113488.7451 1215.4328 2.0169 0.0000 35165.2707 -52958.9066 308.0962 -88124.1773 -52777.6292 310.9801 -12166.9996 -132.1249 455887.8313 14.1514 11.5279 SMD 1005200 -10.8981 -10.3829 0.924102 0 0 -388.951 PRESSURE: 1005200 -11877 324.951 -68.1182 324.951 -11620.6 -99.1598 -70.818 -98.9197 -13370.4 GPRESSURE: 1005200 372.332 69.0141 -88.7082 198.238 697.932 88.7661 -48.9855 -26.1806 -1078.39 PRESSAVG: 1005200 474.058 131.674 -20.9307 131.674 654.502 -124.382 -21.9189 -127.288 -1086.17 GPRESSAVG: 1005200 475.783 127.12 -15.1498 131.136 654.636 -130.993 -27.2298 -129.608 -1083.69 ENERGY: 1005200 6519.0876 12239.2526 4976.8039 238.9671 -113481.7898 1190.2382 2.4165 0.0000 35441.3269 -52873.6969 310.5149 -88315.0239 -52692.1280 309.4801 -12289.3376 -2.7075 456787.8642 14.1285 15.5759 SMD 1005300 -10.7871 -10.6421 1.03571 0 0 -396.774 PRESSURE: 1005300 -11248.6 105.25 -64.2873 105.25 -11693.1 382.556 -68.7337 391.404 -13664.5 GPRESSURE: 1005300 693.094 152.777 135.071 118.573 572.883 315.295 42.1704 73.3152 -1536.41 PRESSAVG: 1005300 476.744 153.307 -29.7769 153.307 610.467 26.9476 -34.659 28.5498 -1086.67 GPRESSAVG: 1005300 479.908 164.407 -27.5095 147.397 611.671 32.1693 -37.7733 19.7189 -1088.14 ENERGY: 1005300 6442.7634 12238.3405 5006.1084 227.9468 -113608.3586 1383.2678 2.9359 0.0000 35447.6371 -52859.3586 310.5702 -88306.9958 -52676.5313 309.7849 -12202.0956 -90.1457 456407.2640 0.1800 1.1451 SMD 1005400 -10.7727 -10.8777 1.71841 0 0 -444.277 PRESSURE: 1005400 -11537.1 151.25 29.8428 151.25 -11401.2 -239.144 29.7443 -232.046 -13796.7 GPRESSURE: 1005400 688.534 248.823 121.691 250.027 758.79 -159.211 -6.13688 -203.685 -1436.42 PRESSAVG: 1005400 511.591 123.841 -59.0811 123.841 586.043 -11.9243 -61.1785 -6.64618 -1193.51 GPRESSAVG: 1005400 506.09 116.012 -70.5458 139.344 579.962 -12.9238 -48.7643 5.81932 -1185.93 ENERGY: 1005400 6402.6503 12199.2485 5088.9275 272.7012 -113312.1495 1201.2499 3.0100 0.0000 35141.1003 -53003.2619 307.8845 -88144.3622 -52816.9482 309.6108 -12245.0040 3.6357 457113.2485 -31.9592 -33.2914 SMD 1005500 -10.5369 -10.8265 1.70346 0 0 -443.308 PRESSURE: 1005500 -11752.5 110.736 249.742 110.736 -11337.5 -229.675 250.767 -230.249 -13474.7 GPRESSURE: 1005500 560.436 163.358 300.98 123.672 903.967 -51.7254 99.198 -172.462 -1090.83 PRESSAVG: 1005500 541.145 183.238 48.3167 183.238 648.739 -30.1366 46.07 -23.1695 -1254.26 GPRESSAVG: 1005500 548.87 190.929 54.0236 168.645 653.553 -13.606 31.6343 -32.7983 -1255.34 ENERGY: 1005500 6445.9046 12347.5019 5065.8794 250.4578 -113524.3824 1305.1058 1.9814 0.0000 35044.7801 -53062.7716 307.0406 -88107.5517 -52873.6535 308.8647 -12188.2437 124.5243 456731.6158 -21.4584 -17.6383 SMD 1005600 -10.9389 -10.711 1.77332 0 0 -448.231 PRESSURE: 1005600 -12117.4 653.201 -162.639 653.201 -11317.9 30.0184 -167.532 36.0662 -13360.3 GPRESSURE: 1005600 155.15 339.5 -96.1912 549.32 499.387 236.024 16.8765 74.4934 -1192.58 PRESSAVG: 1005600 587.105 266.476 40.6148 266.476 632.459 -46.9392 40.3184 -44.994 -1131.32 GPRESSAVG: 1005600 580.913 252.781 41.0462 262.393 632.345 -48.9408 59.1672 -36.5251 -1144.9 ENERGY: 1005600 6466.5141 12261.5905 5066.2646 234.5455 -113750.0478 1307.2553 0.8334 0.0000 35264.3163 -53148.7281 308.9640 -88413.0444 -52967.0720 309.4761 -12265.2080 -179.3483 456684.0285 29.4156 22.7857 SMD 1005700 -10.7171 -10.2948 1.76171 0 0 -447.494 PRESSURE: 1005700 -12005.3 744.083 308.895 744.083 -10802.1 121.148 307.345 121.06 -13350.9 GPRESSURE: 1005700 466.377 475.492 175.443 416.657 910.901 121.578 305.329 124.589 -1272.16 PRESSAVG: 1005700 508.147 207.608 112.139 207.608 696.299 58.5467 109.489 62.8603 -1194.29 GPRESSAVG: 1005700 509.382 214.106 104.28 213.048 687.281 48.9918 92.7522 51.0111 -1188.86 ENERGY: 1005700 6464.1735 12278.5024 5048.2323 251.9864 -113749.9044 1413.0290 1.5500 0.0000 35235.1469 -53057.2839 308.7084 -88292.4308 -52868.5668 309.4669 -12052.7600 35.0391 457619.3588 3.3865 2.5996 SMD 1005800 -10.8753 -10.5301 1.45446 0 0 -426.216 PRESSURE: 1005800 -11298.8 229.114 -39.5482 229.114 -11240.2 48.6946 -35.7814 52.9129 -13612.1 GPRESSURE: 1005800 837.126 59.643 107.63 -25.4576 751.955 77.5808 38.9252 211.757 -1562.46 PRESSAVG: 1005800 540.056 115.873 90.137 115.873 672.999 1.40236 91.3689 5.43973 -1265.01 GPRESSAVG: 1005800 540.463 116.036 95.6114 130.416 678.606 1.4081 90.1042 19.1467 -1254.88 ENERGY: 1005800 6403.8949 12382.2622 4972.0419 239.3543 -113536.1610 1340.9914 2.2677 0.0000 35166.3114 -53029.0372 308.1053 -88195.3486 -52841.2147 308.6693 -12050.3538 8.8752 457478.7593 -17.3171 -11.9386 SMD 1005900 -10.7005 -10.2137 1.36065 0 0 -419.768 PRESSURE: 1005900 -11487.4 223.572 194.34 223.572 -11254.6 236.669 191.785 235.057 -13349.3 GPRESSURE: 1005900 470.477 -21.812 201.027 3.26393 704.432 239.272 217.015 327.299 -1047.35 PRESSAVG: 1005900 656.44 143.084 -16.5675 143.084 649.6 64.6434 -15.4733 64.1479 -1337.99 GPRESSAVG: 1005900 650.474 141.379 -11.9176 135.869 651.792 70.2029 -22.2696 53.7192 -1333.88 ENERGY: 1005900 6487.2602 12261.3612 5042.2756 242.8899 -113455.6058 1181.2776 3.4813 0.0000 35225.2731 -53011.7869 308.6219 -88237.0600 -52825.6197 309.3134 -12030.4142 42.5215 456925.1048 -10.6516 -10.5364 SMD 1006000 -10.5885 -10.3111 1.34652 0 0 -418.855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1006000 -11259.7 124.314 -94.5435 124.314 -11233.5 108.842 -86.4336 106.166 -13612 GPRESSURE: 1006000 730.944 27.8855 -100.861 148.362 813.849 106.619 -112.038 115.163 -1021.22 PRESSAVG: 1006000 588.469 219.882 41.0148 219.882 751.782 10.5874 44.0114 10.0256 -1363.95 GPRESSAVG: 1006000 594.283 219.74 37.3531 213.801 753.793 -1.54478 56.3443 -2.40527 -1374.21 TIMING: 1006000 CPU: 23375.4, 0.0233222/step Wall: 23375.4, 0.0233222/step, 32.353 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1006000 6439.1013 12261.2889 5063.9863 254.7475 -113564.9568 1347.8452 2.5729 0.0000 35043.3248 -53152.0899 307.0278 -88195.4147 -52964.4926 308.7368 -12035.0762 174.5239 456833.3333 -7.8993 -8.7122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1006000 WRITING COORDINATES TO DCD FILE AT STEP 1006000 WRITING COORDINATES TO RESTART FILE AT STEP 1006000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1006000 FINISHED WRITING RESTART VELOCITIES SMD 1006100 -10.3839 -10.7401 0.935834 0 0 -390.391 PRESSURE: 1006100 -11845.3 390.925 317.484 390.925 -11616.2 -31.9547 328.84 -31.7718 -13326.6 GPRESSURE: 1006100 551.26 328.198 151.506 100.035 638.045 46.2728 471.499 34.9033 -1046.75 PRESSAVG: 1006100 640.017 218.283 -94.1352 218.283 609.388 -14.6873 -89.1267 -16.9671 -1206.73 GPRESSAVG: 1006100 644.9 221.924 -92.5126 213.591 608.365 -5.1547 -86.8101 1.77366 -1205.17 ENERGY: 1006100 6396.4399 12138.8799 5041.0156 244.4113 -113550.2496 1332.0731 2.8150 0.0000 35148.9124 -53245.7024 307.9529 -88394.6148 -53054.5074 308.7202 -12262.7223 47.5194 456560.6834 14.2256 16.0304 SMD 1006200 -10.4455 -10.4554 1.53 0 0 -431.743 PRESSURE: 1006200 -11853.9 353.057 -229.417 353.057 -11903.9 103.317 -232.543 111.586 -13159.6 GPRESSURE: 1006200 544.57 276.653 -130.724 50.6182 760.917 97.5274 -213.912 104.053 -1021.62 PRESSAVG: 1006200 540.397 236.534 -39.5611 236.534 724.92 18.7724 -35.9024 22.0012 -1212.44 GPRESSAVG: 1006200 535.25 236.165 -30.0468 242.853 734.828 22.4072 -54.8265 17.5119 -1218.79 ENERGY: 1006200 6404.7594 12315.8144 5029.1882 236.2982 -113764.2224 1358.7449 1.9866 0.0000 35283.5499 -53133.8809 309.1325 -88417.4308 -52948.4183 308.7109 -12305.7805 94.6236 456307.2976 17.6245 17.0946 SMD 1006300 -10.3759 -10.6803 1.05907 0 0 -399.092 PRESSURE: 1006300 -12261.4 563.835 -311.543 563.835 -12353 201.863 -309.867 216.584 -13621.6 GPRESSURE: 1006300 416.771 516.954 -126.044 392.376 492.17 158.647 -251.094 204.759 -1408.62 PRESSAVG: 1006300 639.672 191.536 20.625 191.536 632.616 97.6989 19.9337 107.125 -1239.4 GPRESSAVG: 1006300 639.887 199.979 14.9241 197.056 630.632 95.6713 36.7977 104.839 -1240.43 ENERGY: 1006300 6462.1478 12361.2926 5020.8738 248.9458 -113672.0553 1350.8425 3.6307 0.0000 35115.5061 -53108.8160 307.6602 -88224.3221 -52931.5621 309.5596 -12745.3354 -166.5607 456495.7475 10.9625 10.0295 SMD 1006400 -10.6835 -10.6314 1.49551 0 0 -429.485 PRESSURE: 1006400 -12177.4 52.9277 -147.366 52.9277 -11792.8 433.79 -149.834 454.055 -13599.9 GPRESSURE: 1006400 189.426 177.913 -55.2508 234.315 488.632 128.689 24.4063 187.015 -1451.04 PRESSAVG: 1006400 621.526 164.71 -16.8824 164.71 631.046 80.6924 -19.8105 97.9186 -1283.82 GPRESSAVG: 1006400 615.435 162.878 -22.9751 159.529 614.554 83.1049 -28.3662 93.9476 -1280.01 ENERGY: 1006400 6450.3108 12229.1980 5050.6922 253.9953 -113471.2111 1141.9418 4.0430 0.0000 35227.3330 -53113.6970 308.6400 -88341.0301 -52930.5760 308.7215 -12523.3841 -257.6608 456642.5576 -10.4173 -16.6746 SMD 1006500 -10.3016 -10.4711 1.34748 0 0 -419.269 PRESSURE: 1006500 -11307.7 188.93 -78.7509 188.93 -11893.6 226.133 -87.1953 246.839 -13520.7 GPRESSURE: 1006500 777.555 232.31 39.7871 140.411 212.657 115.938 -224.359 62.4128 -1452.66 PRESSAVG: 1006500 666.029 128.633 19.3014 128.633 601.448 124.126 10.9025 144.457 -1212.64 GPRESSAVG: 1006500 663.99 129.323 20.0434 120.32 603.734 121.662 9.80033 154.138 -1213.1 ENERGY: 1006500 6396.9922 12201.7095 5035.1531 236.3879 -113474.0287 1234.0104 3.2829 0.0000 35211.3966 -53155.0960 308.5004 -88366.4926 -52970.4317 308.8351 -12240.6893 -154.1491 457056.3414 18.2783 18.2075 SMD 1006600 -10.6114 -10.6294 1.11676 0 0 -403.309 PRESSURE: 1006600 -10524.6 92.201 174.018 92.201 -11727.2 232.102 158.233 256.156 -13352.6 GPRESSURE: 1006600 1162.9 117.456 178.846 317.91 215.849 25.6195 98.6382 128.606 -1335.08 PRESSAVG: 1006600 616.783 96.3822 93.8608 96.3822 556.379 116.437 86.6253 136.572 -1159.9 GPRESSAVG: 1006600 624.254 96.8091 86.7817 100.073 553.594 116.728 95.0526 146.526 -1159.71 ENERGY: 1006600 6421.4137 12264.0785 5003.9054 237.4752 -113494.5868 1196.2733 3.6853 0.0000 35218.4978 -53149.2576 308.5626 -88367.7554 -52959.9606 309.2722 -11868.1399 14.5571 456202.7337 4.4219 6.0464 SMD 1006700 -10.6714 -10.3936 1.30508 0 0 -416.463 PRESSURE: 1006700 -11086.1 -265.886 -116.487 -265.886 -11731.6 411.622 -129.328 434.878 -12618.3 GPRESSURE: 1006700 858.811 -199.273 -19.4279 -225.957 287.704 226.618 7.04761 264.834 -846.342 PRESSAVG: 1006700 680.017 136.564 84.3284 136.564 510.877 116.091 69.4667 142.676 -1262.01 GPRESSAVG: 1006700 678.738 135.157 96.6328 136.697 522.512 117.556 62.3199 132.069 -1262.56 ENERGY: 1006700 6348.9697 12241.0063 5048.2591 246.6273 -113368.8595 1086.0991 2.3375 0.0000 35229.0140 -53166.5465 308.6547 -88395.5605 -52983.0553 308.8684 -11812.0330 100.0576 455165.6873 -23.7053 -20.4356 SMD 1006800 -10.7384 -10.6643 1.01709 0 0 -396.523 PRESSURE: 1006800 -11165.9 143.369 228.223 143.369 -11202.4 348.363 221.722 367.571 -12884.6 GPRESSURE: 1006800 534.507 -62.2901 -1.00406 175.968 606.34 116.09 175.265 172.361 -1006.69 PRESSAVG: 1006800 647.154 99.9267 85.2486 99.9267 496.479 130.725 73.3528 151.026 -1226.29 GPRESSAVG: 1006800 650.043 98.4445 78.1292 101.673 497.31 119.382 80.415 151.64 -1221.84 ENERGY: 1006800 6351.6690 12223.9519 5047.6299 232.0184 -113447.0152 1269.7286 1.6614 0.0000 35277.3873 -53042.9686 309.0785 -88320.3559 -52848.2472 308.9322 -11750.9365 44.7196 454974.8092 -27.5514 -24.8276 SMD 1006900 -10.6104 -10.8934 1.65155 0 0 -440.674 PRESSURE: 1006900 -11180 288.508 -79.3344 288.508 -11654.6 195.691 -84.7454 215.031 -12839.5 GPRESSURE: 1006900 845.435 157.177 -46.2733 225.796 502.209 134.092 7.09341 128.807 -946.659 PRESSAVG: 1006900 748.143 -47.482 113.916 -47.482 497.343 66.416 108.976 85.304 -1236.3 GPRESSAVG: 1006900 749.655 -46.5823 123.908 -43.3976 495.148 76.0624 94.6029 73.6713 -1232.42 ENERGY: 1006900 6389.2169 12230.6303 5040.9306 230.2884 -113618.6683 1396.2992 2.3963 0.0000 35363.1774 -52965.7292 309.8302 -88328.9066 -52779.7746 310.2577 -11891.3576 133.6618 455346.5560 3.0605 4.1268 SMD 1007000 -10.6522 -10.9465 1.75128 0 0 -447.673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1007000 -11881 285.272 30.0305 285.272 -12148.6 -61.2698 24.8237 -46.8012 -13270.7 GPRESSURE: 1007000 541.075 33.7908 90.4455 11.6459 151.373 -101.185 194.099 -0.332231 -1012.15 PRESSAVG: 1007000 723.866 -25.7737 101.788 -25.7737 468.822 54.0915 96.9853 70.2521 -1169.06 GPRESSAVG: 1007000 728.311 -29.0979 98.1074 -28.9398 472.805 48.3354 116.123 83.7186 -1169.87 TIMING: 1007000 CPU: 23398.7, 0.0232582/step Wall: 23398.7, 0.0232582/step, 32.2579 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1007000 6546.9542 12179.4213 5059.1244 234.8455 -113424.0131 1192.4877 2.4578 0.0000 35242.5509 -52966.1713 308.7733 -88208.7222 -52780.1407 310.0339 -12433.4298 -106.5672 455913.9503 7.8773 10.4140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1007000 WRITING COORDINATES TO DCD FILE AT STEP 1007000 WRITING COORDINATES TO RESTART FILE AT STEP 1007000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1007000 FINISHED WRITING RESTART VELOCITIES SMD 1007100 -10.7004 -10.8228 1.58839 0 0 -436.425 PRESSURE: 1007100 -12295 96.6852 7.86753 96.6852 -12116.9 86.8586 11.6795 110.214 -13433.3 GPRESSURE: 1007100 351.448 -50.4618 -4.65837 120.791 423.761 -127.566 34.0844 139.402 -1138.21 PRESSAVG: 1007100 637.174 78.8293 35.7666 78.8293 480.084 56.1182 35.5081 72.6554 -1078.27 GPRESSAVG: 1007100 629.839 85.6652 30.9945 79.694 482.481 65.4118 28.4204 78.4611 -1085.13 ENERGY: 1007100 6490.6202 12211.8814 5000.6149 249.7955 -113366.6256 1190.2527 3.3768 0.0000 35285.3471 -52934.7371 309.1483 -88220.0842 -52758.7151 309.8670 -12615.0434 -120.9991 456259.1014 12.9964 9.0633 SMD 1007200 -10.9716 -10.8888 1.31939 0 0 -417.804 PRESSURE: 1007200 -12053.6 331.486 270.369 331.486 -11068.3 -52.1364 266.264 -31.3308 -13362.3 GPRESSURE: 1007200 446.535 232.321 88.8175 324.985 1010.32 -119.894 224.66 87.0205 -1034.63 PRESSAVG: 1007200 434.692 74.3533 46.3023 74.3533 641.37 52.6944 42.241 75.728 -1047.38 GPRESSAVG: 1007200 439.238 68.498 41.1006 86.3748 636.973 41.5535 42.501 61.8945 -1049.96 ENERGY: 1007200 6428.3901 12271.8351 5023.7600 230.7235 -113571.0224 1346.6790 3.1768 0.0000 35302.0382 -52964.4198 309.2945 -88266.4579 -52783.3809 309.5029 -12161.3744 140.7422 456127.2256 9.5600 8.7516 SMD 1007300 -10.5763 -10.4024 1.31204 0 0 -417.363 PRESSURE: 1007300 -11931.7 314.31 -275.683 314.31 -11125.8 -623.329 -275.129 -600.855 -12863.1 GPRESSURE: 1007300 347.55 434.165 -247.838 312.069 845.036 -256.988 -132.502 -289.984 -1002.39 PRESSAVG: 1007300 503.117 126.254 -57.682 126.254 596.208 -19.0134 -59.3851 4.07132 -1068.53 GPRESSAVG: 1007300 490.126 133.388 -57.8637 117.088 595.116 -3.72788 -60.583 14.4474 -1071.04 ENERGY: 1007300 6524.3254 12063.3688 5032.0881 242.2911 -113514.2469 1216.4069 4.0544 0.0000 35432.8732 -52998.8389 310.4408 -88431.7121 -52817.7300 309.4332 -11973.5050 63.3987 455736.2974 10.2657 4.7349 SMD 1007400 -10.4512 -10.5096 1.31144 0 0 -417.391 PRESSURE: 1007400 -11661.7 -385.718 -175.477 -385.718 -11672 163.922 -169.518 185.271 -12802 GPRESSURE: 1007400 627.947 -312.222 30.1899 -314.098 474.168 290.088 -65.2908 237.838 -957.013 PRESSAVG: 1007400 542.983 125.984 17.838 125.984 628.4 -17.3095 22.5479 1.05194 -1209.92 GPRESSAVG: 1007400 546.291 119.5 33.1841 122.95 626.845 -26.0965 21.2048 0.701064 -1204.39 ENERGY: 1007400 6383.3941 12323.0800 4981.5400 243.2614 -113264.7913 1042.4825 2.6309 0.0000 35297.9884 -52990.4140 309.2590 -88288.4024 -52805.5659 309.8171 -12045.1938 48.3674 455396.7848 -12.8465 -10.4176 SMD 1007500 -10.5566 -10.625 1.31024 0 0 -417.377 PRESSURE: 1007500 -11456.7 -56.7652 130.533 -56.7652 -11951.9 -350.01 129.068 -333.916 -13168.8 GPRESSURE: 1007500 529.149 -30.9303 156.575 6.40036 283.244 -151.284 66.8211 -363.957 -1422.58 PRESSAVG: 1007500 499.428 7.39025 21.3544 7.39025 698.439 -77.3521 23.927 -57.2898 -1236.04 GPRESSAVG: 1007500 506.294 1.38765 6.14324 11.9996 699.613 -84.5235 25.1214 -68.1723 -1236.32 ENERGY: 1007500 6363.7121 12220.8333 5034.3021 247.6421 -113587.5147 1213.6749 3.5460 0.0000 35451.4879 -53052.3164 310.6039 -88503.8043 -52860.0397 309.9141 -12192.4721 -203.3959 454813.9933 -12.7256 -10.1367 SMD 1007600 -10.3521 -10.6325 1.44797 0 0 -427.016 PRESSURE: 1007600 -12062.7 -6.83374 -92.8827 -6.83374 -11872.2 423.588 -84.5526 433.454 -12850.3 GPRESSURE: 1007600 -207.484 233.399 -68.228 0.0354043 341.914 286.464 -54.7165 200.021 -1163.88 PRESSAVG: 1007600 444.63 86.9303 101.786 86.9303 655.377 39.0201 102.087 54.4745 -1029.46 GPRESSAVG: 1007600 441.16 95.0356 102.578 81.8913 655.624 37.3587 103.841 61.908 -1030.53 ENERGY: 1007600 6328.5845 12252.9283 5059.1570 244.6649 -113305.3964 1111.8565 2.9563 0.0000 35209.2205 -53096.0283 308.4813 -88305.2489 -52898.2856 309.6934 -12261.7561 -343.1514 456210.3717 23.5164 22.0846 SMD 1007700 -10.8254 -10.53 1.15333 0 0 -406.614 PRESSURE: 1007700 -11135.5 -11.6889 165.513 -11.6889 -11519.6 452.538 179.091 469.931 -12560.7 GPRESSURE: 1007700 1130.33 -48.5213 196.999 208.105 888.057 351.648 244.232 332.759 -449.915 PRESSAVG: 1007700 446.362 52.5366 -37.6211 52.5366 534.688 -3.91619 -26.1509 10.8746 -1098.68 GPRESSAVG: 1007700 446.612 55.3992 -30.4574 49.8663 540.493 -4.2558 -26.7328 5.42484 -1089.65 ENERGY: 1007700 6397.0646 12241.7411 5070.8737 261.3335 -113546.5780 1288.3727 3.0065 0.0000 35243.3854 -53040.8006 308.7806 -88284.1860 -52859.2628 309.3377 -11738.6242 522.8224 455344.4710 -39.2092 -34.1832 SMD 1007800 -10.4187 -10.6291 1.19229 0 0 -409.39 PRESSURE: 1007800 -12217.1 -95.094 -244.73 -95.094 -12182.9 178.091 -236.521 192.293 -13186.8 GPRESSURE: 1007800 240.415 -2.0166 -132.504 64.3087 168.061 77.0115 -99.2758 79.5919 -1125.61 PRESSAVG: 1007800 399.363 39.8964 103.917 39.8964 528.729 82.4792 117.555 97.199 -1045.99 GPRESSAVG: 1007800 403.684 33.1436 116.523 48.8361 532.371 89.8418 103.392 94.1337 -1047.52 ENERGY: 1007800 6393.0016 12192.2199 5048.1029 261.9441 -113368.2009 1202.7747 2.3095 0.0000 35225.6934 -53042.1549 308.6256 -88267.8483 -52856.1907 309.1470 -12528.8969 -239.0459 455340.5421 -39.3010 -37.1565 SMD 1007900 -10.3952 -10.1072 1.23086 0 0 -412.14 PRESSURE: 1007900 -11277.3 241.259 -37.5505 241.259 -11311.9 353.817 -28.5022 361.697 -13180.6 GPRESSURE: 1007900 1165.58 121.124 -223.224 178.053 940.859 164.851 7.45839 70.4137 -862.944 PRESSAVG: 1007900 433.553 123.012 -27.748 123.012 682.256 94.0868 -23.0517 106.175 -1139.08 GPRESSAVG: 1007900 433.636 122.501 -38.1594 113.537 675.317 97.5825 -2.40841 103.533 -1142.13 ENERGY: 1007900 6353.9769 12273.6988 5048.6620 253.3736 -113565.5474 1398.5331 2.2519 0.0000 35068.6508 -53166.4002 307.2497 -88235.0510 -52985.3357 309.0466 -11923.2803 414.4988 454702.3089 -7.7578 -11.0595 SMD 1008000 -10.9769 -10.6224 1.30442 0 0 -417.32 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1008000 -12052.2 360.287 45.2814 360.287 -11594.1 166.119 52.4028 180.239 -13065 GPRESSURE: 1008000 517.005 205.306 -73.0651 302.914 687.546 20.2758 -25.526 -63.8316 -857.855 PRESSAVG: 1008000 481.17 184.734 53.205 184.734 604.194 76.7315 59.3206 87.4998 -1060.96 GPRESSAVG: 1008000 481.903 182.528 45.7628 183.674 597.136 67.6737 54.5806 100.224 -1064.86 TIMING: 1008000 CPU: 23422, 0.0233299/step Wall: 23422, 0.0233299/step, 32.3508 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1008000 6292.6361 12226.5275 5002.8825 225.0508 -113464.1977 1337.0849 2.8530 0.0000 35179.8008 -53197.3621 308.2235 -88377.1628 -53008.7275 308.5764 -12237.0867 115.5653 455157.0472 8.1342 4.7269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1008000 WRITING COORDINATES TO DCD FILE AT STEP 1008000 WRITING COORDINATES TO RESTART FILE AT STEP 1008000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1008000 FINISHED WRITING RESTART VELOCITIES SMD 1008100 -11.0568 -10.4391 1.33728 0 0 -419.673 PRESSURE: 1008100 -11854.4 517.5 343.019 517.5 -11769.4 331.219 351.615 340.382 -13359.9 GPRESSURE: 1008100 154.144 -38.4056 384.614 49.4978 163.807 159.389 104.934 134.157 -1604.13 PRESSAVG: 1008100 582.834 85.3586 25.6389 85.3586 451.355 108.837 33.8009 121.431 -1039.8 GPRESSAVG: 1008100 577.599 84.8418 33.8072 84.3613 451.681 119.882 34.3251 107.553 -1045.11 ENERGY: 1008100 6399.9643 12131.0959 5050.3193 260.7275 -113246.6132 987.5027 2.8835 0.0000 35308.5594 -53105.5607 309.3516 -88414.1201 -52914.4161 309.3411 -12327.8878 -428.7257 456290.5271 -1.8696 -5.2762 SMD 1008200 -11.5365 -10.4063 1.40744 0 0 -424.617 PRESSURE: 1008200 -11473 85.492 378.605 85.492 -11217 -177.322 385.51 -163.002 -12704.9 GPRESSURE: 1008200 875.154 -171.328 316.252 -118.846 652.848 -199.969 289.787 -292.13 -635.642 PRESSAVG: 1008200 556.766 -4.57306 41.7926 -4.57306 511.906 140.379 49.6148 151.729 -1005.75 GPRESSAVG: 1008200 565.03 -1.26341 44.9609 -3.19902 517.978 134.787 48.0756 156.719 -1008.23 ENERGY: 1008200 6330.7784 12209.9466 5016.3086 248.6287 -113393.6378 1263.8270 3.3446 0.0000 35181.9968 -53138.8070 308.2428 -88320.8038 -52954.7824 308.6886 -11798.3131 297.4533 454644.9540 20.9745 24.9273 LDB: ============= START OF LOAD BALANCING ============== 23471 LDB: ============== END OF LOAD BALANCING =============== 23471 SMD 1008300 -10.8578 -10.8552 1.84129 0 0 -454.829 PRESSURE: 1008300 -11762.7 70.395 159.598 70.395 -11323.4 189.8 163.799 206.088 -13100.6 GPRESSURE: 1008300 736.734 104.056 284.033 33.9691 810.475 21.1237 160.552 108.641 -947.732 PRESSAVG: 1008300 571.79 33.5098 33.4836 33.5098 580.754 4.37331 35.571 20.2832 -1168.09 GPRESSAVG: 1008300 574.789 40.4553 25.6477 35.4328 571.346 1.39168 37.7275 29.9474 -1160.07 ENERGY: 1008300 6317.2164 12278.7618 5053.4742 243.4371 -113517.6506 1225.6084 3.4384 0.0000 35171.2372 -53224.4770 308.1485 -88395.7142 -53029.6288 309.2613 -12062.2236 199.8257 454796.3397 -5.1835 -4.6434 LDB: ============= START OF LOAD BALANCING ============== 23473.4 LDB: TIME 23473.4 LOAD: AVG 1.53379 MAX 1.57586 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25227 LDB: TIME 23473.4 LOAD: AVG 1.53379 MAX 1.57586 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25227 LDB: ============== END OF LOAD BALANCING =============== 23473.4 SMD 1008400 -10.7323 -10.6233 1.47013 0 0 -429.111 PRESSURE: 1008400 -11874.7 -222.236 149.774 -222.236 -11430.6 -25.6574 149.882 -8.05339 -12671.1 GPRESSURE: 1008400 427.115 -28.3655 275.21 -81.2312 669.564 -76.4482 374.952 -49.2134 -992.759 PRESSAVG: 1008400 560.557 81.5535 141.975 81.5535 569.473 118.179 147.058 131.008 -1005.21 GPRESSAVG: 1008400 550.213 82.1969 153.906 82.6487 575.532 124.18 147.584 127.137 -1006.79 ENERGY: 1008400 6223.4827 12144.4140 5096.9634 257.7452 -113359.7338 1129.8248 2.8324 0.0000 35326.4250 -53178.0463 309.5082 -88504.4713 -52993.2368 308.3449 -11992.1457 34.6401 454753.7461 41.6053 39.6519 SMD 1008500 -10.9137 -10.6547 1.06871 0 0 -401.291 PRESSURE: 1008500 -11884.4 83.6363 392.44 83.6363 -12075 -254.442 392.965 -236.561 -12877.3 GPRESSURE: 1008500 916.675 168.349 355.868 30.5067 588.025 -286.97 160.366 -122.974 -760.919 PRESSAVG: 1008500 477.744 -62.3385 190.95 -62.3385 407.629 -6.92094 192.084 14.2652 -960.912 GPRESSAVG: 1008500 478.249 -62.9582 180.537 -69.8539 426.4 -10.1195 186.337 17.0173 -963.816 ENERGY: 1008500 6344.1201 12241.5323 5064.3015 263.6567 -113872.7116 1451.6287 4.0228 0.0000 35291.0245 -53212.4248 309.1980 -88503.4494 -53021.9842 309.0646 -12278.9069 247.9269 453538.3848 -25.1798 -19.7223 SMD 1008600 -10.8826 -10.4463 1.33835 0 0 -420.094 PRESSURE: 1008600 -11678.9 -122.588 135.296 -122.588 -12158.2 -16.8575 146.663 -0.17205 -13090.1 GPRESSURE: 1008600 752.912 68.8799 77.6948 -113.45 650.559 13.2336 88.1907 256.277 -938.489 PRESSAVG: 1008600 564.517 -42.0106 95.2293 -42.0106 496.344 21.2608 102.759 35.2037 -1000.01 GPRESSAVG: 1008600 566.716 -49.9071 94.4131 -34.1329 479.961 28.5832 100.349 24.7048 -988.331 ENERGY: 1008600 6358.7472 12090.8787 5086.9754 250.3309 -113910.9336 1509.6076 4.4052 0.0000 35306.6103 -53303.3782 309.3346 -88609.9885 -53124.6937 309.2467 -12309.0488 154.9939 454777.6279 20.2845 19.4490 SMD 1008700 -10.8035 -10.8551 1.06865 0 0 -401.425 PRESSURE: 1008700 -11735.6 -197.117 283.586 -197.117 -12121.1 73.9011 299.237 82.3252 -12805.5 GPRESSURE: 1008700 467.273 68.3902 -68.3205 179.061 412.314 -10.4531 170.024 127.554 -1156.15 PRESSAVG: 1008700 538.954 -21.0241 122.093 -21.0241 488.819 53.1829 135.453 65.0794 -1043.09 GPRESSAVG: 1008700 532.883 -22.1456 106.898 -25.3103 487.066 40.0256 136.441 71.9561 -1058.38 ENERGY: 1008700 6300.9627 12240.0432 5000.1970 228.4854 -113451.3204 1112.4241 2.7605 0.0000 35214.3195 -53352.1282 308.5260 -88566.4477 -53166.3911 308.3775 -12220.6997 -92.1881 455721.5922 -5.1066 -12.8092 SMD 1008800 -10.6017 -10.7429 1.18438 0 0 -409.536 PRESSURE: 1008800 -12146.8 20.779 269.119 20.779 -11957 257.139 286.211 257.304 -13288.7 GPRESSURE: 1008800 261.206 224.065 -167.641 189.049 390.869 152.84 111.101 234.268 -1215.77 PRESSAVG: 1008800 469.168 70.8398 171.717 70.8398 509.897 75.5207 190.608 78.5323 -987.104 GPRESSAVG: 1008800 477.069 83.0734 185.731 61.6061 510.853 75.7245 197.536 78.7203 -983.181 ENERGY: 1008800 6448.2888 12128.6822 5043.4841 252.2681 -113378.0086 1130.7427 3.5751 0.0000 34963.4903 -53407.4773 306.3284 -88370.9676 -53224.4708 308.0847 -12464.1449 -187.8971 455582.6808 -2.6799 1.5804 SMD 1008900 -10.7283 -10.8343 1.51665 0 0 -432.691 PRESSURE: 1008900 -11514.3 205.758 390.338 205.758 -11346.1 4.98891 403.11 13.9371 -13168.8 GPRESSURE: 1008900 1126.79 133.295 135.351 328.943 1046.21 244.461 320.244 -1.61482 -668.558 PRESSAVG: 1008900 555.057 9.04651 156.003 9.04651 529.94 94.1614 173.419 96.302 -1186.71 GPRESSAVG: 1008900 557.226 -8.88453 161.731 18.9226 531.314 95.7735 163.599 101.755 -1178.19 ENERGY: 1008900 6223.9236 12308.1083 5055.3788 236.9862 -114077.0259 1435.3338 3.3367 0.0000 35389.1375 -53424.8210 310.0576 -88813.9585 -53237.3647 308.3261 -12009.6920 501.4785 454103.5266 -33.9046 -29.8841 SMD 1009000 -10.6738 -10.7118 1.14984 0 0 -407.275 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1009000 -12102.2 94.729 340.509 94.729 -11520.7 219.28 349.236 228.637 -12934.9 GPRESSURE: 1009000 655.229 24.2231 164.511 -33.5176 746.732 262.211 525.961 241.457 -782.035 PRESSAVG: 1009000 520.222 20.4621 131.7 20.4621 522.482 57.3753 140.049 63.9816 -954.833 GPRESSAVG: 1009000 523.145 33.9377 123.313 9.2026 520.746 65.2123 154.083 71.5532 -966.471 TIMING: 1009000 CPU: 23445.3, 0.0232764/step Wall: 23445.3, 0.0232764/step, 32.2701 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1009000 6339.8817 12174.1976 5040.1560 241.8831 -113723.1315 1227.1233 2.0270 0.0000 35201.2933 -53496.5695 308.4118 -88697.8628 -53314.1699 308.3402 -12185.9241 206.6421 455191.6466 29.2904 25.8067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1009000 WRITING COORDINATES TO DCD FILE AT STEP 1009000 WRITING COORDINATES TO RESTART FILE AT STEP 1009000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1009000 FINISHED WRITING RESTART VELOCITIES SMD 1009100 -10.8095 -10.7383 1.38521 0 0 -423.697 PRESSURE: 1009100 -12519.6 221.128 1.42449 221.128 -11892.4 -274.659 4.9121 -259.484 -13227.7 GPRESSURE: 1009100 339.184 -32.7637 41.1653 -57.0337 633.721 -42.1683 14.5665 -58.8548 -1090.53 PRESSAVG: 1009100 551.956 -28.708 58.5405 -28.708 585.314 106.084 66.2956 121.195 -1061.86 GPRESSAVG: 1009100 542.001 -30.8937 60.8539 -14.5537 592.573 105.558 62.0838 112.835 -1055.54 ENERGY: 1009100 6453.5166 12128.2074 5013.9204 248.4276 -113679.3360 1251.1688 1.6311 0.0000 34991.2979 -53591.1662 306.5720 -88582.4641 -53398.5311 307.5701 -12546.5296 -39.2086 456275.0795 25.1366 26.3435 SMD 1009200 -10.7726 -10.4211 1.19262 0 0 -410.386 PRESSURE: 1009200 -12145.5 361.622 -98.7626 361.622 -11699.7 233.315 -91.0349 247.253 -13029.9 GPRESSURE: 1009200 486.143 262.556 -4.78407 48.3531 523.303 178.598 68.8 303.125 -1101.91 PRESSAVG: 1009200 512.755 86.905 105.785 86.905 549.059 115.682 107.99 130.161 -1018.92 GPRESSAVG: 1009200 517.877 85.7317 109.454 84.7678 546.834 110.422 110.37 117.703 -1024.8 ENERGY: 1009200 6405.5016 12181.4060 5041.2376 255.2854 -113943.4393 1315.0678 1.1390 0.0000 35175.9428 -53567.8591 308.1897 -88743.8019 -53377.1084 307.4190 -12291.6986 -30.8207 455494.8900 14.2977 13.3039 SMD 1009300 -11.0325 -10.9462 1.44855 0 0 -428.237 PRESSURE: 1009300 -11455.7 383.211 155.358 383.211 -11427.9 121.119 157.289 125.804 -12674 GPRESSURE: 1009300 762.206 285.033 116.679 109.58 772.211 28.847 190.255 -72.7796 -1027.68 PRESSAVG: 1009300 483.954 96.7531 85.5256 96.7531 503.82 157.811 87.0103 168.281 -957.876 GPRESSAVG: 1009300 482.69 95.8603 77.9358 97.3285 500.795 156.461 87.0839 167.928 -958.441 ENERGY: 1009300 6351.9368 12200.6768 5086.3457 255.4852 -113595.4579 1211.7104 2.7919 0.0000 35012.1682 -53474.3429 306.7548 -88486.5111 -53296.9763 307.9390 -11852.5503 168.9122 455102.5766 9.9659 8.3480 SMD 1009400 -10.815 -10.8482 0.940853 0 0 -393.032 PRESSURE: 1009400 -11723.9 486.488 155.555 486.488 -11777.5 642.985 156.882 641.526 -12841.7 GPRESSURE: 1009400 672.515 167.162 373.591 367.419 727.565 374.666 40.7774 410.701 -925.053 PRESSAVG: 1009400 360.131 186.55 -81.3455 186.55 528.599 193.471 -81.7798 194.96 -902.649 GPRESSAVG: 1009400 351.592 182.108 -69.602 180.663 528.838 195.097 -82.8482 198.459 -896.677 ENERGY: 1009400 6286.9796 12136.3365 5084.7552 244.9422 -113548.0805 1320.2295 3.2395 0.0000 35071.8674 -53399.7306 307.2779 -88471.5980 -53211.9469 308.1037 -12114.3716 158.3422 455747.8891 -4.6397 -5.4156 SMD 1009500 -10.7426 -11.0918 1.34087 0 0 -420.895 PRESSURE: 1009500 -12550.6 365.478 -117.821 365.478 -12070 326.241 -108.89 313.756 -13340.9 GPRESSURE: 1009500 -42.6597 74.9164 -143.125 222.25 187.033 17.8087 -44.932 -29.1329 -1311.28 PRESSAVG: 1009500 412.645 286.575 20.8343 286.575 528.796 113.221 22.8245 110.661 -917.114 GPRESSAVG: 1009500 420.648 285.124 17.5646 270.884 526.928 119.284 8.67055 107.954 -919.711 ENERGY: 1009500 6384.0715 12312.8713 5006.9244 248.2281 -113631.5451 1169.0475 3.4327 0.0000 35132.5081 -53374.4615 307.8092 -88506.9696 -53183.5806 308.4616 -12653.8450 -388.9699 456052.2976 8.1093 9.2886 SMD 1009600 -10.8587 -10.5752 1.40465 0 0 -425.395 PRESSURE: 1009600 -11534.8 96.1336 -88.7658 96.1336 -11730.7 258.767 -85.0416 264.77 -12859 GPRESSURE: 1009600 682.211 29.1566 -10.6727 37.6396 526.705 -9.07882 15.9154 -46.7543 -708.662 PRESSAVG: 1009600 425.185 168.474 -34.0592 168.474 506.2 74.314 -25.7101 68.317 -968.962 GPRESSAVG: 1009600 421.571 184.202 -29.7275 190.449 510.213 70.5778 -19.9977 66.8781 -966.656 ENERGY: 1009600 6423.9182 12312.3824 5071.6315 255.1977 -113947.0256 1437.8434 2.6278 0.0000 34995.4821 -53447.9426 306.6086 -88443.4247 -53265.9224 308.1407 -12041.5143 166.7515 455203.7885 -12.5256 -11.6236 SMD 1009700 -10.8186 -10.8878 1.38158 0 0 -423.862 PRESSURE: 1009700 -11384.1 202.008 135.236 202.008 -11634 295.346 144.407 290.546 -12896.8 GPRESSURE: 1009700 893.85 -138.821 92.9059 27.5886 675.967 279.898 184.085 49.8125 -775.335 PRESSAVG: 1009700 492.403 162.089 63.7905 162.089 575.902 125.703 72.1205 129.004 -1052.52 GPRESSAVG: 1009700 492.968 161.771 60.0437 152.323 571.781 129.379 81.7377 142.325 -1052.69 ENERGY: 1009700 6391.9298 12205.8936 5082.7168 256.4217 -113689.6909 1232.5640 2.4411 0.0000 35188.7890 -53328.9350 308.3023 -88517.7240 -53144.6078 308.0359 -11971.6469 264.8272 455790.7218 5.2604 4.0190 SMD 1009800 -10.8231 -10.6618 1.48871 0 0 -431.375 PRESSURE: 1009800 -12013.5 119.58 -136.436 119.58 -11998 355.411 -134.006 364.468 -13656.3 GPRESSURE: 1009800 193.857 29.0954 -153.474 30.8243 306.068 302.777 -179.29 143.611 -1360.63 PRESSAVG: 1009800 618.124 176.084 -1.15305 176.084 458.842 77.2915 7.47524 80.8821 -1023.75 GPRESSAVG: 1009800 613.321 166.498 -0.497192 184.271 457.092 77.1316 3.01767 75.0873 -1030.47 ENERGY: 1009800 6380.5357 12330.4030 5064.8310 247.4246 -113596.6185 1085.2895 2.5763 0.0000 35118.6964 -53366.8620 307.6882 -88485.5584 -53172.3520 307.8836 -12555.9414 -286.9005 455647.6584 17.7391 13.3158 SMD 1009900 -10.6766 -10.8368 1.34447 0 0 -421.423 PRESSURE: 1009900 -11864.2 50.4258 110.329 50.4258 -12322 87.7324 120.987 94.2695 -13328.9 GPRESSURE: 1009900 190.689 251.171 114.456 166.789 225.268 179.772 61.2003 157.892 -1143.98 PRESSAVG: 1009900 636.207 149.338 -10.9683 149.338 539.079 85.8427 -2.66423 94.115 -1158.15 GPRESSAVG: 1009900 640.237 155.833 -12.4163 142.755 548.445 80.4644 -4.47691 98.4928 -1155.37 ENERGY: 1009900 6400.9514 12175.7842 5047.5627 245.8516 -113830.7672 1372.2565 5.6616 0.0000 35235.4596 -53347.2397 308.7112 -88582.6993 -53164.2080 307.9694 -12505.0360 -242.6735 455785.7267 5.7131 11.1046 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1010000 -11.0593 -10.7016 1.22352 0 0 -413.089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1010000 -11259 603.022 29.4302 603.022 -11509.3 -158.985 31.2193 -157.59 -12735.5 GPRESSURE: 1010000 898.661 605.809 3.64243 382.952 763.648 -199.005 -46.3466 -74.1993 -747.341 PRESSAVG: 1010000 633.043 247.445 -13.8628 247.445 498.811 34.3712 -6.47669 38.5307 -1132.92 GPRESSAVG: 1010000 629.29 246.14 -18.2659 243.194 494.367 33.48 -11.7917 30.519 -1134.41 TIMING: 1010000 CPU: 23468.5, 0.0232375/step Wall: 23468.5, 0.0232375/step, 32.2097 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010000 6319.3732 12396.1795 5052.7406 259.1055 -113949.5521 1554.1116 6.8917 0.0000 35130.4917 -53230.6582 307.7915 -88361.1500 -53046.3594 308.8395 -11834.6018 304.9891 455046.4191 -0.3559 -3.5859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1010000 WRITING COORDINATES TO DCD FILE AT STEP 1010000 WRITING COORDINATES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART VELOCITIES SMD 1010100 -10.8338 -10.6533 1.07182 0 0 -402.618 PRESSURE: 1010100 -11903.8 284.269 84.3208 284.269 -12306.9 126.327 83.214 125.986 -13605.3 GPRESSURE: 1010100 306.154 228.392 310.902 132.883 125.065 123.662 -29.7115 117.927 -1624.07 PRESSAVG: 1010100 595.452 190.4 -87.0858 190.4 484.95 131.54 -87.0344 130.712 -1159.55 GPRESSAVG: 1010100 598.544 186.747 -79.7588 193.356 480.675 125.509 -81.3633 128.802 -1152.49 ENERGY: 1010100 6466.0259 12264.1009 5033.4392 271.0723 -113452.1735 1062.5922 6.4393 0.0000 35068.3018 -53280.2020 307.2467 -88348.5038 -53093.3311 309.0633 -12605.3626 -397.6174 456048.7930 -26.3831 -24.4240 SMD 1010200 -10.5188 -10.5277 1.22738 0 0 -413.496 PRESSURE: 1010200 -11877.3 14.0114 -336.7 14.0114 -11788.4 280.411 -345.477 283.311 -13660.6 GPRESSURE: 1010200 553.616 -97.2415 -134.98 159.813 509.273 94.564 -366.287 94.3424 -1369.79 PRESSAVG: 1010200 680.072 174.172 -67.3358 174.172 462.422 108.012 -70.8182 110.933 -1059.13 GPRESSAVG: 1010200 689.336 176.251 -71.312 174.616 462.649 116.51 -76.5056 118.863 -1065.45 ENERGY: 1010200 6495.2725 12174.9962 4954.5428 240.0112 -113850.4155 1495.5804 7.1537 0.0000 35170.1325 -53312.7263 308.1388 -88482.8588 -53130.3838 307.8860 -12442.1070 -102.2993 456094.6308 27.7890 28.8437 SMD 1010300 -10.6471 -10.7423 1.33339 0 0 -420.931 PRESSURE: 1010300 -12162.9 -52.7911 57.0535 -52.7911 -12105.5 77.0408 46.9653 90.416 -13240.2 GPRESSURE: 1010300 395.128 146.894 -82.3686 9.06207 268.151 -53.0449 -41.8676 -12.8596 -946.788 PRESSAVG: 1010300 554.513 166.079 -115.222 166.079 592.056 199.057 -124.173 202.838 -1080.82 GPRESSAVG: 1010300 538.549 157.373 -118.312 172.917 585.548 194.394 -128.528 194.591 -1079.19 ENERGY: 1010300 6486.4491 12151.7786 5004.9001 257.4549 -113622.0223 1262.9213 6.5518 0.0000 35155.2286 -53296.7379 308.0082 -88451.9665 -53114.0015 308.5279 -12502.8616 -94.5029 456391.0260 21.9152 14.9692 SMD 1010400 -10.6898 -10.6688 1.25229 0 0 -415.366 PRESSURE: 1010400 -12110.4 83.2374 -201.514 83.2374 -11355.3 205.508 -213.888 226.666 -13191 GPRESSURE: 1010400 365.564 60.7391 -231.541 133.095 598.867 -78.8978 -340.934 143.857 -1141.3 PRESSAVG: 1010400 467.299 178.072 62.7856 178.072 579.014 66.3154 51.7885 82.2148 -1029.33 GPRESSAVG: 1010400 466.444 188.432 58.8647 177.292 580.87 74.7608 47.798 83.2653 -1026.5 ENERGY: 1010400 6381.1230 12310.7686 4937.8222 255.4245 -113864.5614 1446.7378 7.7935 0.0000 35161.4031 -53363.4888 308.0623 -88524.8919 -53170.8780 308.6459 -12218.9068 -58.9561 455732.1604 5.6618 6.9390 SMD 1010500 -10.5677 -10.6609 1.54222 0 0 -435.579 PRESSURE: 1010500 -11263 229.652 187.086 229.652 -11365.8 -9.50026 169.426 5.92463 -12395.7 GPRESSURE: 1010500 921.973 87.2983 -18.3547 192.406 608.598 137.629 244.968 138.664 -769.38 PRESSAVG: 1010500 435.112 175.583 -71.0341 175.583 597.652 71.9494 -85.6939 89.9088 -953.513 GPRESSAVG: 1010500 436.596 166.815 -70.0134 178.052 603.662 64.8833 -63.6887 95.1847 -961.724 ENERGY: 1010500 6311.0055 12266.0344 5018.0684 252.8075 -113841.3881 1471.4467 5.6772 0.0000 35085.2370 -53431.1114 307.3950 -88516.3485 -53241.7151 307.4350 -11674.8497 253.7303 455275.1168 26.4169 26.1781 SMD 1010600 -10.6108 -10.5702 1.30434 0 0 -419.121 PRESSURE: 1010600 -10902.8 438.67 -41.89 438.67 -11712.4 -105.796 -57.4148 -98.9834 -12455 GPRESSURE: 1010600 1091 63.2191 -83.9428 283.094 1034.07 213.747 36.165 35.5323 -561.831 PRESSAVG: 1010600 540.767 244.29 34.1761 244.29 507.283 48.8392 22.9068 59.0267 -1139.41 GPRESSAVG: 1010600 543.264 244.639 43.4212 236.707 515.686 50.9818 13.3208 55.9682 -1134.29 ENERGY: 1010600 6389.7445 12148.2044 5015.9963 244.7775 -114045.6249 1547.9407 6.9518 0.0000 35274.0634 -53417.9463 309.0494 -88692.0097 -53230.3586 308.3840 -11690.0711 521.0799 454028.9812 -30.4518 -25.1129 SMD 1010700 -10.761 -10.5252 1.35797 0 0 -422.917 PRESSURE: 1010700 -12312 206.891 233.28 206.891 -11970.7 469.317 223.287 479.091 -12795.9 GPRESSURE: 1010700 83.3043 105.651 291.416 254.603 542.459 403.721 225.678 264.963 -1106.32 PRESSAVG: 1010700 411.968 270.477 160.865 270.477 518.908 95.2953 149.072 101.892 -935.986 GPRESSAVG: 1010700 419.639 275.065 157.932 273.042 515.13 91.6932 150.205 99.8939 -938.32 ENERGY: 1010700 6377.5343 12227.9394 4945.1999 250.5580 -113595.5438 1185.9595 3.6364 0.0000 35246.4163 -53358.3000 308.8072 -88604.7163 -53164.1854 308.7800 -12359.5242 -160.1871 455689.8441 -1.7033 -1.1834 SMD 1010800 -10.6007 -10.5412 1.1749 0 0 -410.267 PRESSURE: 1010800 -11865.7 221.312 -57.3773 221.312 -11310.5 448.325 -71.9156 463.55 -13309.9 GPRESSURE: 1010800 544.077 48.6961 113.185 174.212 847.016 210.37 -12.3858 231.546 -1196.91 PRESSAVG: 1010800 438.099 209.993 89.5689 209.993 698.141 100.564 78.5053 115.808 -1176.77 GPRESSAVG: 1010800 432.986 206.93 84.7922 210.084 691.337 94.5823 81.5416 117.725 -1169.1 ENERGY: 1010800 6415.5128 12415.1668 5006.6279 245.4411 -113921.9093 1429.8245 3.5644 0.0000 35019.9302 -53385.8417 306.8228 -88405.7718 -53197.1906 308.6387 -12162.0250 64.7271 454909.1307 -13.5087 -14.9272 SMD 1010900 -10.3161 -10.485 1.46451 0 0 -430.458 PRESSURE: 1010900 -12223.2 209.686 653.828 209.686 -11628.2 -188.166 649.337 -175.295 -13370.2 GPRESSURE: 1010900 401.451 22.3386 293.088 -71.058 816.249 -14.2215 445.999 -173.74 -1186.14 PRESSAVG: 1010900 473.247 115.792 90.329 115.792 632.952 79.749 80.8435 98.2276 -1103.63 GPRESSAVG: 1010900 470.518 124.717 87.634 110.026 641.906 90.051 83.1316 95.0089 -1111.35 ENERGY: 1010900 6377.7953 12273.3220 5050.3327 252.3915 -113676.5125 1248.6596 1.9609 0.0000 35137.2080 -53334.8424 307.8504 -88472.0504 -53150.8821 308.4523 -12407.2179 10.5217 454987.9346 0.8576 0.3575 SMD 1011000 -10.6034 -10.7619 1.28274 0 0 -417.898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1011000 -12252.3 513.464 460.999 513.464 -11798.5 -3.91925 459.189 1.17481 -13632.6 GPRESSURE: 1011000 297.25 266.776 297.507 167.688 389.036 38.8357 507.921 -129.455 -1379.59 PRESSAVG: 1011000 457.414 172.244 104.461 172.244 608.461 -13.9789 103.039 -5.67939 -1013.57 GPRESSAVG: 1011000 453.97 164.093 110.571 176.691 599.681 -16.3442 100.597 0.527817 -1001.47 TIMING: 1011000 CPU: 23491.6, 0.0231047/step Wall: 23491.6, 0.0231047/step, 32.0192 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1011000 6529.1665 12342.8108 5019.0453 255.7760 -113906.0436 1191.9907 2.6161 0.0000 35329.3098 -53235.3282 309.5334 -88564.6381 -53052.9700 308.9736 -12561.1350 -231.1023 455434.9896 17.4339 17.3943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1011000 WRITING COORDINATES TO DCD FILE AT STEP 1011000 WRITING COORDINATES TO RESTART FILE AT STEP 1011000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1011000 FINISHED WRITING RESTART VELOCITIES SMD 1011100 -10.6276 -10.6713 1.33208 0 0 -421.396 PRESSURE: 1011100 -11530.1 409.936 -312.262 409.936 -12418.1 135.583 -321.231 136.088 -13834.4 GPRESSURE: 1011100 819.695 330.101 -204.108 143.724 172.144 57.0505 -237.989 98.4971 -1791.09 PRESSAVG: 1011100 450.867 197.142 58.1476 197.142 565.045 6.28933 54.0152 7.14408 -1081.25 GPRESSAVG: 1011100 456.482 200.376 61.0276 199.715 565.065 -5.8603 50.3446 11.5812 -1094.54 ENERGY: 1011100 6518.0111 12381.0512 5056.6948 234.2109 -113698.9498 1247.3656 2.3292 0.0000 35122.5751 -53136.7117 307.7222 -88259.2868 -52960.5069 309.6902 -12594.1985 -266.4158 456375.6807 -21.7782 -24.3322 SMD 1011200 -10.6271 -10.7521 1.30717 0 0 -419.734 PRESSURE: 1011200 -11417.3 200.234 -121.632 200.234 -11916.6 -81.0846 -142.498 -72.865 -13346 GPRESSURE: 1011200 740.284 119.61 -39.3056 8.01303 366.601 -81.7193 -36.7574 -24.3081 -1303.23 PRESSAVG: 1011200 543.511 113.812 37.9938 113.812 503.003 -25.131 27.8894 -22.0264 -1052.91 GPRESSAVG: 1011200 535.515 119.842 28.2451 116.914 510.748 -12.9725 38.7168 -40.9344 -1054.24 ENERGY: 1011200 6408.1128 12242.0120 5029.6051 244.6909 -113665.2377 1267.3047 4.9861 0.0000 35334.6102 -53133.9160 309.5799 -88468.5262 -52944.9867 308.8363 -12226.6342 -65.4479 455547.4533 -2.1327 -2.6595 SMD 1011300 -10.3387 -10.5579 1.6795 0 0 -445.673 PRESSURE: 1011300 -11717.2 306.511 -224.981 306.511 -11217.4 -264.946 -254.22 -262.65 -12287.7 GPRESSURE: 1011300 838.29 145.424 -175.703 393.697 1014.73 -61.0304 -276.78 57.4499 -480.346 PRESSAVG: 1011300 425.197 89.6305 100.704 89.6305 550.453 -32.1175 74.4403 -24.0694 -1025.73 GPRESSAVG: 1011300 441.9 95.2994 98.6138 82.9585 541.118 -32.2937 69.8321 -11.5937 -1030.03 ENERGY: 1011300 6343.5913 12211.5697 5041.0386 255.6198 -113701.6796 1383.3575 6.1633 0.0000 35308.5396 -53151.7998 309.3515 -88460.3394 -52963.4207 309.0277 -11740.7620 457.5593 454441.0835 -16.6946 -15.6712 SMD 1011400 -10.6773 -10.4594 1.33549 0 0 -421.841 PRESSURE: 1011400 -11651 -5.19984 -326.557 -5.19984 -11615.6 180.523 -348.813 182.999 -12616.1 GPRESSURE: 1011400 662.219 32.4581 18.5764 81.2062 584.311 173.657 15.3582 232.371 -613.502 PRESSAVG: 1011400 478.405 202.944 100.252 202.944 535.839 7.61056 77.7357 7.04993 -1075.1 GPRESSAVG: 1011400 476.614 194.427 110.273 202.126 531.337 -0.357777 65.2425 7.24115 -1063.56 ENERGY: 1011400 6352.6867 12272.2378 5051.9884 245.5140 -113840.6239 1329.5441 3.5168 0.0000 35342.0534 -53243.0825 309.6451 -88585.1360 -53054.9499 308.7105 -11960.9025 211.0092 455013.4294 -20.2851 -18.5370 SMD 1011500 -10.6108 -10.775 1.56112 0 0 -437.587 PRESSURE: 1011500 -12180.4 -194.499 -178.994 -194.499 -11988 53.8362 -206.395 48.6321 -13342 GPRESSURE: 1011500 -9.88416 -119.911 -259.293 99.3256 171.877 -17.3075 -142.98 61.8473 -1266.02 PRESSAVG: 1011500 599.887 99.5634 83.6824 99.5634 506.758 -19.2109 61.8205 -18.3252 -1125.48 GPRESSAVG: 1011500 591.217 97.2662 81.8981 111.978 521.964 -15.2051 70.475 -20.3476 -1122.33 ENERGY: 1011500 6430.6735 12369.0577 5054.7643 251.7860 -113558.4875 1204.3872 3.8334 0.0000 34995.1592 -53248.8263 306.6058 -88243.9855 -53063.9647 308.3172 -12503.4624 -368.0078 455287.5056 -6.2774 -3.0501 SMD 1011600 -11.037 -10.9909 1.4806 0 0 -432.062 PRESSURE: 1011600 -11701 131.134 321.115 131.134 -11800.8 -80.3446 307.817 -82.1701 -13273.1 GPRESSURE: 1011600 496.571 24.1488 81.5144 56.024 535.941 -9.09742 184.179 151.511 -1242.1 PRESSAVG: 1011600 512.555 41.3409 83.398 41.3409 473.091 -51.0937 62.6059 -56.1683 -1060.94 GPRESSAVG: 1011600 513.612 35.4572 78.9486 34.047 472.186 -53.1536 60.6706 -51.0069 -1061.13 ENERGY: 1011600 6410.6493 12326.8345 5067.9317 275.2492 -113976.3018 1498.6094 3.1506 0.0000 35213.8767 -53180.0004 308.5221 -88393.8771 -52990.6283 309.1476 -12258.2858 -69.8644 454530.2767 -25.0996 -25.1115 SMD 1011700 -10.8244 -10.5399 1.50827 0 0 -434.054 PRESSURE: 1011700 -11037.2 107.943 299.951 107.943 -11946.2 -98.8127 278.87 -90.3475 -12911 GPRESSURE: 1011700 885.564 88.0067 46.0184 166.516 659.754 36.6823 249.3 28.4711 -908.832 PRESSAVG: 1011700 640.866 129.12 57.3204 129.12 594.646 -39.7274 40.6117 -37.5714 -1203.61 GPRESSAVG: 1011700 638.317 133.681 66.0827 118.159 587.463 -41.0469 36.2526 -27.122 -1205.22 ENERGY: 1011700 6484.6667 12270.3364 5084.9119 242.8561 -113670.3989 1334.4383 4.6588 0.0000 35027.3241 -53221.2067 306.8876 -88248.5308 -53038.2764 308.3497 -11964.7810 212.1621 454881.3188 10.6353 6.8532 SMD 1011800 -10.908 -10.7933 1.68519 0 0 -446.416 PRESSURE: 1011800 -11155.9 157.691 11.2962 157.691 -11594 -53.6833 -14.4936 -46.6401 -13189.3 GPRESSURE: 1011800 973.087 182.282 50.8887 159.242 979.967 171.792 -4.83363 227.886 -701.985 PRESSAVG: 1011800 621.093 66.3494 26.4183 66.3494 573.133 -18.2966 1.31449 -7.6 -1137.96 GPRESSAVG: 1011800 624.358 62.9907 25.6446 74.4801 577.728 -11.742 5.60715 -14.2767 -1139.84 ENERGY: 1011800 6412.3487 12277.7842 5030.1822 261.3400 -114198.4724 1649.1730 3.8258 0.0000 35334.8485 -53228.9699 309.5820 -88563.8184 -53040.7908 308.7014 -11979.7237 417.0226 454491.5830 18.7553 20.7483 SMD 1011900 -10.9716 -10.7496 1.34681 0 0 -422.975 PRESSURE: 1011900 -11526.9 135.293 -293.126 135.293 -11609.4 -389.665 -310.078 -376.841 -12909.4 GPRESSURE: 1011900 642.066 -64.3042 -138.555 -10.6522 861.906 -304.312 -299.737 -244.447 -951.069 PRESSAVG: 1011900 609.036 89.4491 -17.0379 89.4491 706.571 -73.0702 -40.1627 -62.1513 -1223.01 GPRESSAVG: 1011900 612.203 93.9322 -21.7147 86.2847 705.349 -77.142 -34.2978 -64.8344 -1228.49 ENERGY: 1011900 6416.9972 12292.9914 5024.9513 255.0903 -113928.6735 1470.7676 2.9784 0.0000 35213.1938 -53251.7037 308.5161 -88464.8975 -53063.5208 309.2209 -12015.2267 184.3010 455398.1279 30.8657 29.6873 SMD 1012000 -10.9593 -10.4986 1.45567 0 0 -430.608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1012000 -11770.8 -21.5915 294.434 -21.5915 -11779.3 67.3771 288.878 79.1581 -12933.4 GPRESSURE: 1012000 454.672 -5.90507 185.904 -137.84 878.511 308.255 349.043 74.0084 -869.86 PRESSAVG: 1012000 589.587 181.867 121.222 181.867 508.528 44.8856 111.748 52.3604 -1138.18 GPRESSAVG: 1012000 588.621 188.936 127.126 182.84 512.453 41.9463 102.894 49.7214 -1138.15 TIMING: 1012000 CPU: 23514.8, 0.0231732/step Wall: 23514.8, 0.0231732/step, 32.1078 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1012000 6501.8670 12341.0093 5107.6593 249.2216 -113894.1676 1443.8744 4.9298 0.0000 34911.6634 -53333.9429 305.8743 -88245.6063 -53152.0767 308.9497 -12161.1867 154.4409 454967.7379 -13.3551 -12.3601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1012000 WRITING COORDINATES TO DCD FILE AT STEP 1012000 WRITING COORDINATES TO RESTART FILE AT STEP 1012000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1012000 FINISHED WRITING RESTART VELOCITIES SMD 1012100 -10.9819 -10.5609 1.30161 0 0 -419.973 PRESSURE: 1012100 -11357.3 50.4897 273.487 50.4897 -12060.4 257.905 268.631 265.31 -12931.9 GPRESSURE: 1012100 792.477 64.9314 27.7206 125.44 367.809 111.282 178.219 52.8179 -855.067 PRESSAVG: 1012100 575.73 34.1468 171.493 34.1468 527.246 15.6937 166.264 25.4669 -1009.23 GPRESSAVG: 1012100 577.675 29.1095 158.609 35.9752 517.763 27.5641 178.972 20.2858 -1011.44 ENERGY: 1012100 6340.1170 12211.5446 5097.5710 251.5856 -113935.7898 1438.7497 5.4720 0.0000 35199.1390 -53391.6109 308.3930 -88590.7499 -53199.4840 308.0918 -12116.5002 101.7396 455385.2972 31.2500 27.9989 SMD 1012200 -10.6964 -10.8461 0.779914 0 0 -383.796 PRESSURE: 1012200 -11482.4 -131.446 582.374 -131.446 -12068.6 448.511 574.584 462.324 -12852.2 GPRESSURE: 1012200 662.013 205.642 278.675 103.972 316.706 305.586 503.962 354.882 -970.733 PRESSAVG: 1012200 713.386 105.739 247.383 105.739 391.427 153.6 239.959 164.869 -1055.06 GPRESSAVG: 1012200 698.782 95.6017 252.496 107.551 396.006 152.519 220.799 171.607 -1055.53 ENERGY: 1012200 6463.8457 12325.9281 5013.4207 251.5330 -113875.2514 1225.2078 3.7713 0.0000 35106.4562 -53485.0885 307.5809 -88591.5447 -53296.3705 308.0336 -12134.4002 2.6620 455518.5622 16.5832 13.0847 LDB: ============= START OF LOAD BALANCING ============== 23563.9 LDB: ============== END OF LOAD BALANCING =============== 23563.9 SMD 1012300 -10.6557 -10.5126 1.05379 0 0 -402.894 PRESSURE: 1012300 -11735.2 185.067 51.9825 185.067 -12102.7 -237.463 42.2349 -224.755 -13042.1 GPRESSURE: 1012300 453.022 75.5756 -34.3072 146.67 -66.7491 -10.3457 35.6511 -56.5565 -1342.16 PRESSAVG: 1012300 651.753 -1.17143 92.9961 -1.17143 454.86 92.9056 82.2502 105.191 -1132.08 GPRESSAVG: 1012300 656.673 14.1235 91.5423 -0.642674 455.675 97.3649 92.3606 101.372 -1126.3 ENERGY: 1012300 6338.3337 12306.2689 5051.2475 245.7257 -113716.0532 1219.3890 3.4952 0.0000 35058.9341 -53492.6592 307.1646 -88551.5933 -53301.9865 307.8031 -12293.3006 -318.6307 456376.5110 -8.4883 -4.6516 LDB: ============= START OF LOAD BALANCING ============== 23566.2 LDB: TIME 23566.2 LOAD: AVG 1.53921 MAX 1.58571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25623 LDB: TIME 23566.2 LOAD: AVG 1.53921 MAX 1.58571 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25623 LDB: ============== END OF LOAD BALANCING =============== 23566.2 SMD 1012400 -11.048 -10.672 1.14596 0 0 -409.367 PRESSURE: 1012400 -12116.3 142.128 -100.281 142.128 -11495 -222.828 -116.229 -211.914 -12905.8 GPRESSURE: 1012400 178.633 -12.7198 21.0252 44.2051 761.295 -197.499 122.657 -228 -768.532 PRESSAVG: 1012400 645.272 62.2802 124.889 62.2802 477.935 95.2097 111.441 105.109 -1091.29 GPRESSAVG: 1012400 656.232 63.1951 122.97 63.8021 478.31 91.028 115.031 115.293 -1087.37 ENERGY: 1012400 6406.8970 12339.8875 4993.0543 240.3484 -113874.0702 1212.9809 3.0209 0.0000 35175.7062 -53502.1751 308.1877 -88677.8813 -53315.8217 307.9204 -12172.3309 57.1320 454276.6985 10.6386 15.7247 SMD 1012500 -10.6342 -11.0503 1.08179 0 0 -404.979 PRESSURE: 1012500 -11039.4 -166.325 -291.56 -166.325 -12036.4 247.245 -298.128 248.963 -13204.5 GPRESSURE: 1012500 1258.08 -20.871 -209.41 -208.661 537.443 161.536 -81.7641 -100.811 -1103.21 PRESSAVG: 1012500 654.886 105.233 14.9658 105.233 392.605 57.9705 1.22062 67.1426 -1103.97 GPRESSAVG: 1012500 656.524 109.552 16.9625 101.598 393.893 52.5069 2.50113 61.712 -1108.93 ENERGY: 1012500 6497.6257 12323.4944 5090.2018 236.3209 -114123.7290 1515.8288 5.0567 0.0000 34969.6549 -53485.5459 306.3824 -88455.2007 -53307.7918 308.1006 -12093.4150 230.7709 454434.4985 -18.8275 -19.5038 SMD 1012600 -11.1181 -10.6469 1.45496 0 0 -430.976 PRESSURE: 1012600 -11139.9 -54.1285 348.724 -54.1285 -11792.9 15.9924 340.014 15.2704 -13029.6 GPRESSURE: 1012600 944.149 163.455 80.4074 105.545 651.186 -57.1079 177.492 -60.8784 -1103.4 PRESSAVG: 1012600 624.207 -4.4097 19.7161 -4.4097 421.537 113.29 12.3733 113.037 -1115.53 GPRESSAVG: 1012600 617.401 -0.570611 21.8669 -11.5901 432.439 105.937 12.8479 107.469 -1118.3 ENERGY: 1012600 6393.3561 12259.3177 5073.5330 252.7271 -113901.3477 1443.6072 3.7206 0.0000 34912.9921 -53562.0940 305.8859 -88475.0861 -53383.2953 308.1808 -11987.4688 163.9796 455197.9304 -23.2621 -22.8212 SMD 1012700 -11.1378 -11.1542 1.52897 0 0 -436.187 PRESSURE: 1012700 -11663.2 -193.889 -94.1943 -193.889 -11740 205.718 -111.856 211.411 -13662.8 GPRESSURE: 1012700 1049.59 19.9349 -208.116 146.083 872.642 164.034 -129.962 57.1293 -1175.34 PRESSAVG: 1012700 632.296 13.548 16.7391 13.548 526.397 42.035 7.33173 45.3251 -1060.18 GPRESSAVG: 1012700 644.214 -3.04932 20.5937 24.9396 520.507 48.1549 5.01487 58.6597 -1057.49 ENERGY: 1012700 6364.3743 12270.6213 5079.0955 241.6024 -114438.0259 1615.8882 5.0117 0.0000 35291.1677 -53570.2650 309.1993 -88861.4326 -53379.6578 307.5438 -12355.3280 248.9618 454932.6565 32.8391 35.7449 SMD 1012800 -10.9561 -10.9935 0.827252 0 0 -387.502 PRESSURE: 1012800 -11916 -89.8603 196.525 -89.8603 -12233.1 353.453 173.397 358.543 -13474.6 GPRESSURE: 1012800 702.401 100.433 27.4409 -54.8938 431.755 113.971 123.476 109.022 -1054.09 PRESSAVG: 1012800 704.11 -44.5992 -26.5854 -44.5992 445.435 148.68 -44.6055 149.765 -1127.18 GPRESSAVG: 1012800 702.65 -49.4562 -27.9342 -42.1232 438.632 150.538 -45.7052 154.976 -1132.02 ENERGY: 1012800 6406.8464 12313.6314 5017.1422 262.1129 -113996.5992 1361.3658 5.0606 0.0000 35058.2847 -53572.1551 307.1589 -88630.4398 -53383.9858 308.0152 -12541.2181 26.6895 455121.4197 7.4535 3.0879 SMD 1012900 -10.813 -10.6176 1.25777 0 0 -417.483 PRESSURE: 1012900 -12419.7 -270.038 50.5012 -270.038 -11957.2 71.8177 29.8398 81.8185 -14074.3 GPRESSURE: 1012900 -20.179 -83.7284 192.959 -170.238 163.796 -37.8763 -220.364 -50.8924 -1897.72 PRESSAVG: 1012900 563.595 42.884 77.2362 42.884 561.666 26.7732 56.3463 35.0561 -1065.86 GPRESSAVG: 1012900 545.737 54.6364 75.2253 33.8491 562.183 27.1104 55.6089 17.9313 -1066.24 ENERGY: 1012900 6381.4302 12291.8803 5028.3377 271.4091 -113695.7589 1144.4019 4.0683 0.0000 34999.9706 -53574.2607 306.6480 -88574.2313 -53386.3912 307.9069 -12817.0398 -584.7004 456259.0488 19.7994 13.8924 SMD 1013000 -10.4065 -10.8369 1.00337 0 0 -399.877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1013000 -11920.8 -212.04 2.37442 -212.04 -11659.7 -321.314 -5.8928 -312.614 -13080.1 GPRESSURE: 1013000 514.548 -165.671 137.422 -178.814 594.98 -57.3999 82.2901 -9.87129 -944.046 PRESSAVG: 1013000 554.127 -122.228 -1.52965 -122.228 642.1 3.71786 -20.6031 14.053 -1224.64 GPRESSAVG: 1013000 565.847 -120.528 -2.10541 -122.748 647.851 0.232487 -22.0529 18.475 -1228.42 TIMING: 1013000 CPU: 23538.1, 0.0232887/step Wall: 23538.1, 0.0232887/step, 32.2614 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1013000 6375.4429 12236.4072 4984.0629 263.2745 -113778.6719 1165.4309 4.5322 0.0000 35257.5774 -53491.9438 308.9050 -88749.5213 -53306.3669 307.8740 -12220.2203 55.1606 455218.9391 -9.4705 -4.9090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1013000 WRITING COORDINATES TO DCD FILE AT STEP 1013000 WRITING COORDINATES TO RESTART FILE AT STEP 1013000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1013000 FINISHED WRITING RESTART VELOCITIES SMD 1013100 -10.6582 -10.6306 0.724069 0 0 -380.541 PRESSURE: 1013100 -11391.5 37.7686 -90.5555 37.7686 -11814.1 129.911 -107.769 150.075 -13071.5 GPRESSURE: 1013100 655.916 154.185 64.9246 -189.472 363.226 218.707 64.8249 291.778 -981.916 PRESSAVG: 1013100 605.869 -6.15612 131.216 -6.15612 460.284 46.9267 116.444 64.6853 -1067.01 GPRESSAVG: 1013100 612.733 -12.4835 127.952 -7.21903 452.077 46.0139 117.74 63.5746 -1060.99 ENERGY: 1013100 6415.3321 12358.8074 5029.8439 248.4504 -113734.4761 1287.5666 3.0457 0.0000 34884.5947 -53506.8352 305.6371 -88391.4299 -53315.8033 307.8530 -12092.3533 12.4086 455412.7339 -0.2846 1.2746 SMD 1013200 -10.5627 -10.5933 1.5437 0 0 -437.558 PRESSURE: 1013200 -11559.4 -76.8394 127.74 -76.8394 -11111.1 81.5242 108.191 90.114 -12957.1 GPRESSURE: 1013200 438.146 -177.855 135.442 -157.115 994.162 142.74 30.3453 106.741 -868.376 PRESSAVG: 1013200 609.158 -79.7581 8.41151 -79.7581 381.577 32.6553 -6.54255 42.1947 -1057.55 GPRESSAVG: 1013200 592.859 -87.6035 21.0369 -78.5523 384.901 36.5724 -13.0478 34.6373 -1053.79 ENERGY: 1013200 6336.1908 12182.6849 5061.5471 250.0739 -113438.0431 1206.9043 2.3928 0.0000 34990.0932 -53408.1562 306.5614 -88398.2494 -53221.3180 307.7223 -11875.8917 187.9773 456846.6518 -22.2723 -25.3433 SMD 1013300 -11.2365 -10.0384 1.41397 0 0 -428.614 PRESSURE: 1013300 -12249.4 29.7894 -377.912 29.7894 -12368.9 -101.333 -409.54 -100.669 -13799.9 GPRESSURE: 1013300 -132.909 159.052 -333.63 236.169 -34.6774 -208.452 -217.113 -363.757 -1691.49 PRESSAVG: 1013300 534.42 -38.9245 38.313 -38.9245 503.051 113.875 8.99061 118.205 -1041.96 GPRESSAVG: 1013300 537.955 -33.9384 27.3104 -30.3075 511.74 112.4 18.2555 121.033 -1045.74 ENERGY: 1013300 6411.8527 12350.3107 5092.7960 254.9890 -113592.6272 1046.5402 3.9574 0.0000 35011.6684 -53420.5127 306.7505 -88432.1811 -53238.6535 307.3635 -12806.0474 -619.6915 456619.5564 -1.4976 1.3173 SMD 1013400 -11.3748 -9.82313 1.33569 0 0 -423.244 PRESSURE: 1013400 -11514.6 198.368 -233.593 198.368 -12330 -35.9226 -266.716 -42.9413 -13083.9 GPRESSURE: 1013400 644.739 166.691 9.75974 469.555 422.67 62.9331 -39.3326 -156.227 -959.862 PRESSAVG: 1013400 647.871 46.8428 -47.2027 46.8428 469.143 58.6519 -83.6853 51.809 -1060.85 GPRESSAVG: 1013400 662.603 51.1528 -50.5347 43.2366 458.115 54.7385 -77.3396 58.561 -1064.06 ENERGY: 1013400 6488.4276 12268.6161 5039.2889 255.3056 -113609.5880 1304.3226 5.7472 0.0000 34807.4483 -53440.4315 304.9612 -88247.8798 -53267.9516 307.6571 -12309.5258 35.8492 455254.7872 18.7206 18.8860 SMD 1013500 -11.2438 -10.0152 1.42076 0 0 -429.224 PRESSURE: 1013500 -11101.1 0.0583826 417.775 0.0583826 -12419.1 141.487 394.625 138.321 -13018.1 GPRESSURE: 1013500 1009.3 -64.9714 438.331 127.825 527.682 129.282 323.853 323.73 -883.625 PRESSAVG: 1013500 720.582 121.777 21.605 121.777 433.922 140.843 -4.99131 133.638 -1173.49 GPRESSAVG: 1013500 713.505 116.898 33.1512 113.143 443.507 145.323 -19.729 131.554 -1181.45 ENERGY: 1013500 6365.6230 12365.8778 5030.2580 244.7368 -113579.6961 1180.2429 3.6000 0.0000 34914.4277 -53474.9299 305.8985 -88389.3576 -53293.7067 306.7650 -12179.4595 217.7851 454713.5462 -6.3295 -8.1472 SMD 1013600 -10.7616 -10.6581 1.32251 0 0 -422.468 PRESSURE: 1013600 -11111.4 257.297 -86.6843 257.297 -11574.7 166.467 -102.777 165.27 -13154.4 GPRESSURE: 1013600 1065.9 114.098 78.1235 179.923 742.087 75.3818 -23.5005 389.53 -873.416 PRESSAVG: 1013600 531.886 163.512 20.6134 163.512 529.303 122.396 0.580521 116.694 -1134.7 GPRESSAVG: 1013600 522.675 159.028 15.1602 169.548 523.365 124.862 9.35964 114.213 -1120.08 ENERGY: 1013600 6328.6835 12395.0583 5064.9263 233.2855 -113998.7326 1465.7023 3.0501 0.0000 35045.5221 -53462.5047 307.0471 -88508.0267 -53278.2668 307.4788 -11946.8261 311.5253 455166.6861 -24.5020 -24.6806 SMD 1013700 -11.0294 -10.9783 1.42482 0 0 -429.646 PRESSURE: 1013700 -11514.6 794.359 -19.2836 794.359 -11967 648.937 -40.9342 644.212 -13531.8 GPRESSURE: 1013700 548.195 459.37 144.076 531.538 280.103 272.373 93.601 257.347 -1295.06 PRESSAVG: 1013700 639.303 159.931 -51.0497 159.931 488.731 196.402 -70.1579 194.484 -1135.55 GPRESSAVG: 1013700 633.663 148.622 -64.592 156.63 487.898 184.373 -66.9434 187.778 -1135.04 ENERGY: 1013700 6439.0118 12240.2582 5051.9666 246.1625 -113499.3798 1211.3296 2.7557 0.0000 34852.2747 -53455.6206 305.3540 -88307.8953 -53276.4184 307.4638 -12337.7983 -155.5874 455243.5012 -2.5052 -4.4927 SMD 1013800 -11.0005 -10.7061 1.58188 0 0 -440.627 PRESSURE: 1013800 -11924.7 208.892 84.3526 208.892 -12045 201.992 58.8982 193.877 -13321.3 GPRESSURE: 1013800 671.535 238.099 135.852 -39.7633 586.336 24.4787 -9.38722 152.156 -1104.56 PRESSAVG: 1013800 610.537 107.074 20.2609 107.074 493.281 20.9514 -0.533558 12.2118 -1150.43 GPRESSAVG: 1013800 627.335 111.647 28.3991 101.144 494.129 27.385 -5.24104 22.6318 -1149.19 ENERGY: 1013800 6386.2735 12101.2202 5041.9818 243.2705 -114068.4951 1458.4653 3.6158 0.0000 35380.9061 -53452.7620 309.9855 -88833.6681 -53267.2173 307.4198 -12430.3160 51.1035 453735.5645 -15.5384 -9.2409 SMD 1013900 -10.8537 -11.0964 1.11875 0 0 -408.519 PRESSURE: 1013900 -11703.6 266.364 -92.2962 266.364 -11371.8 31.6535 -104.37 23.3309 -13000.2 GPRESSURE: 1013900 454.771 202.728 -8.9489 103.314 796.543 -31.6759 -140.334 -28.5701 -1009.83 PRESSAVG: 1013900 651.993 62.6826 41.6703 62.6826 532.785 98.1959 25.8022 88.7148 -1172.17 GPRESSAVG: 1013900 650.311 72.6737 46.532 70.6324 534.868 106.723 26.5551 79.7286 -1185.12 ENERGY: 1013900 6330.6393 12258.4061 5086.4789 254.8232 -113764.2466 1158.0594 4.5136 0.0000 35274.2454 -53397.0807 309.0510 -88671.3261 -53211.6024 308.9359 -12025.2117 80.4953 454302.1566 4.2010 0.0194 SMD 1014000 -11.1258 -10.5988 1.26873 0 0 -419.009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1014000 -11607.4 158.547 156.839 158.547 -11738.3 170.816 133.965 157.076 -12748.1 GPRESSURE: 1014000 608.286 187.719 277.916 124.015 384.622 49.0039 237.11 -29.2811 -908.266 PRESSAVG: 1014000 591.357 112.431 71.1637 112.431 551.14 97.9483 53.3032 88.9899 -1127.7 GPRESSAVG: 1014000 595.116 113.755 75.7709 115.709 545.531 92.3687 46.7841 88.3772 -1132.02 TIMING: 1014000 CPU: 23561.3, 0.0232764/step Wall: 23561.3, 0.0232764/step, 32.2378 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1014000 6399.9106 12288.1100 4989.9751 246.2263 -113910.2229 1281.0602 5.3598 0.0000 35288.4879 -53411.0929 309.1758 -88699.5808 -53220.1506 308.3151 -12031.2666 28.2140 454282.9450 4.9328 2.8768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1014000 WRITING COORDINATES TO DCD FILE AT STEP 1014000 WRITING COORDINATES TO RESTART FILE AT STEP 1014000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1014000 FINISHED WRITING RESTART VELOCITIES SMD 1014100 -10.6957 -10.9401 1.2378 0 0 -416.929 PRESSURE: 1014100 -11368.8 -100.39 193.496 -100.39 -11557.5 430.656 186.718 406.424 -13234.1 GPRESSURE: 1014100 846.771 14.1953 181.722 -74.9624 705.117 151.947 107.502 233.144 -1291.08 PRESSAVG: 1014100 620.677 80.4804 83.5075 80.4804 535.437 119.651 65.6694 100.291 -1164.08 GPRESSAVG: 1014100 610.859 75.4486 81.2514 78.0246 542.659 113.275 70.3871 121.12 -1158.12 ENERGY: 1014100 6386.1287 12346.9828 5076.5291 233.3135 -113709.3410 1196.2986 4.3287 0.0000 35075.0904 -53390.6693 307.3061 -88465.7597 -53203.8193 308.2085 -12053.4629 86.9347 454745.6963 -2.6568 -1.5339 SMD 1014200 -10.8896 -10.7632 1.57138 0 0 -440.176 PRESSURE: 1014200 -11906.2 26.8726 -126.621 26.8726 -11966.6 488.629 -149.52 474.305 -13590 GPRESSURE: 1014200 444.521 156.228 -13.6829 -81.8679 340.408 152.594 -129.628 277.945 -1463.13 PRESSAVG: 1014200 529.657 65.0362 77.46 65.0362 655.355 139.334 61.7799 120.911 -1134.27 GPRESSAVG: 1014200 534.185 61.4 79.4388 68.1521 657.668 148.809 64.6345 110.573 -1133.94 ENERGY: 1014200 6447.2962 12168.5070 5035.6968 236.8501 -113678.8800 1214.9070 5.1274 0.0000 35087.9196 -53482.5760 307.4185 -88570.4956 -53306.7952 307.7638 -12487.5971 -226.0656 453997.7030 16.9129 19.3049 SMD 1014300 -10.5872 -10.8721 1.56843 0 0 -440.04 PRESSURE: 1014300 -11831 136.442 -22.1276 136.442 -11932.2 94.167 -34.1086 79.6623 -13132.2 GPRESSURE: 1014300 544.54 275.971 -158.16 68.0838 761.225 4.20517 -103.184 120.904 -1003.54 PRESSAVG: 1014300 552.857 114.631 51.8962 114.631 531.707 121.622 35.7179 106.293 -1035.61 GPRESSAVG: 1014300 543.643 119.462 51.426 108.362 528.858 115.495 38.9829 103.365 -1029.98 ENERGY: 1014300 6429.0889 12353.3030 5022.5796 226.8362 -114010.8767 1234.1472 5.8145 0.0000 35272.2162 -53466.8912 309.0332 -88739.1074 -53287.9671 308.3586 -12298.4756 100.7410 453919.3334 16.3188 14.1738 SMD 1014400 -10.9709 -10.5528 1.40474 0 0 -428.737 PRESSURE: 1014400 -11520.9 341.197 -235.753 341.197 -11915.9 -1.70198 -252.842 -3.91719 -13166.3 GPRESSURE: 1014400 586.208 276.52 -189.034 146.496 631.999 75.4802 -246.791 214.874 -1270.92 PRESSAVG: 1014400 687.854 120.261 -41.2398 120.261 455.165 96.0235 -59.6752 90.5557 -1079.92 GPRESSAVG: 1014400 694.27 106.723 -35.6125 119.456 456.271 97.3588 -62.1126 100.054 -1077.99 ENERGY: 1014400 6397.7642 12285.8536 5082.0244 236.8408 -113818.4966 1249.3961 5.1431 0.0000 35126.8694 -53434.6051 307.7598 -88561.4745 -53242.7522 308.1553 -12201.0168 -17.5706 453760.6618 21.0317 24.1825 SMD 1014500 -10.8716 -10.3902 1.58519 0 0 -441.344 PRESSURE: 1014500 -11657.5 262.882 66.4058 262.882 -11688.3 161.433 40.7101 150.448 -13456.4 GPRESSURE: 1014500 478.022 110.424 9.16286 -52.6005 389.12 -79.1759 84.5455 190.786 -1581.88 PRESSAVG: 1014500 550.578 108.36 85.2106 108.36 588.462 135.259 66.1168 124.431 -1117.48 GPRESSAVG: 1014500 553.17 120.003 78.0946 106.684 586.589 140.326 63.4232 114.065 -1121.87 ENERGY: 1014500 6297.2275 12235.6952 5081.2806 248.7567 -113633.7022 1148.5263 5.9145 0.0000 35134.1575 -53482.1439 307.8236 -88616.3014 -53295.8855 307.8605 -12267.4049 -238.2470 454539.4046 7.1858 5.9628 SMD 1014600 -11.1116 -10.3602 1.26026 0 0 -418.837 PRESSURE: 1014600 -11710.8 213.622 -5.95334 213.622 -12056.2 62.4436 -22.6666 52.4339 -13234.9 GPRESSURE: 1014600 422.029 69.5154 -85.6803 95.9419 499.705 131.645 14.1649 5.98413 -1204.34 PRESSAVG: 1014600 450.213 117.464 62.5249 117.464 592.168 127.226 41.6529 113.651 -1013.31 GPRESSAVG: 1014600 451.391 119.27 63.3568 121.98 592.902 117.215 47.5151 114.537 -1013.57 ENERGY: 1014600 6405.3761 12295.2418 5055.4155 248.2549 -113623.3028 1050.0167 3.8895 0.0000 35109.5589 -53455.5495 307.6081 -88565.1083 -53271.6994 307.3912 -12333.9987 -94.2018 455072.7734 9.6915 10.2399 SMD 1014700 -11.1615 -10.533 1.47861 0 0 -434.078 PRESSURE: 1014700 -11736.8 -31.2958 85.5373 -31.2958 -11774.4 68.5948 79.7966 67.8287 -12569.9 GPRESSURE: 1014700 715.828 -58.5033 169.092 -35.5576 598.824 110.838 120.794 47.0298 -726.671 PRESSAVG: 1014700 526.968 235.942 133.477 235.942 602.023 122.352 122.897 119.834 -1108.81 GPRESSAVG: 1014700 525.787 236.184 140.287 231.461 597.802 124.042 112.432 114.404 -1106.68 ENERGY: 1014700 6474.9662 12218.9424 5003.4723 245.5622 -113588.7656 1386.8872 2.4235 0.0000 34828.8847 -53427.6271 305.1490 -88256.5118 -53246.3268 307.5445 -12027.0185 195.9938 454821.4346 6.7252 5.6357 SMD 1014800 -11.0932 -10.6696 1.63345 0 0 -444.905 PRESSURE: 1014800 -12112.3 -240.222 -38.7423 -240.222 -11744.8 170.759 -45.0783 167.632 -13320.9 GPRESSURE: 1014800 334.205 -124.591 11.1388 -257.666 618.523 210.823 -160.14 128.457 -1260.69 PRESSAVG: 1014800 502.126 37.6621 -20.3281 37.6621 694.551 46.7487 -25.9152 43.2883 -1055.89 GPRESSAVG: 1014800 503.688 41.0696 -19.9918 46.7514 695.729 49.2279 -16.878 54.657 -1061.04 ENERGY: 1014800 6479.8575 12273.2327 5042.4519 251.2675 -113435.0971 1026.3859 3.2105 0.0000 34959.9701 -53398.7210 306.2975 -88358.6911 -53217.4103 307.4028 -12392.6735 -102.6544 454305.4535 46.9300 46.1242 SMD 1014900 -10.8885 -10.7542 1.26484 0 0 -419.364 PRESSURE: 1014900 -11863 195.081 129.532 195.081 -11436.2 42.1544 111.006 38.188 -12777.4 GPRESSURE: 1014900 988.758 26.9109 213.774 28.6777 966.077 -124.08 -93.5106 -56.3387 -511.206 PRESSAVG: 1014900 420.838 46.6437 102.051 46.6437 670.557 101.387 90.814 99.0729 -1165.72 GPRESSAVG: 1014900 426.279 43.1456 97.211 44.4789 669.566 99.2504 88.6829 95.9745 -1165.02 ENERGY: 1014900 6368.9236 12248.8631 5055.3737 237.5098 -113541.5969 1155.0837 4.2234 0.0000 35069.2537 -53402.3658 307.2550 -88471.6196 -53218.1808 308.4986 -12025.5295 481.2098 453654.9664 -24.7767 -23.0573 SMD 1015000 -10.7304 -10.8211 1.49269 0 0 -435.264 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1015000 -12172.1 -184.949 106.853 -184.949 -11824.8 322.665 89.7862 314.349 -13874.3 GPRESSURE: 1015000 158.944 7.84886 84.4009 -81.9012 705.199 131.814 45.1007 -13.9075 -1612.09 PRESSAVG: 1015000 486.49 211.32 118.533 211.32 628.694 45.2229 100.609 43.0965 -1134.52 GPRESSAVG: 1015000 482.223 208.087 120.526 214.095 629.948 51.1763 93.3128 35.9604 -1129.54 TIMING: 1015000 CPU: 23584.7, 0.0233112/step Wall: 23584.7, 0.0233112/step, 32.2795 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1015000 6437.9837 12203.3179 5046.3683 252.2997 -113590.1794 1180.4685 3.1225 0.0000 35075.4743 -53391.1445 307.3095 -88466.6189 -53210.0167 308.1340 -12623.7368 -249.3142 454334.1230 -6.4465 -5.7880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1015000 WRITING COORDINATES TO DCD FILE AT STEP 1015000 WRITING COORDINATES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART VELOCITIES SMD 1015100 -10.7061 -10.7289 1.13 0 0 -410.134 PRESSURE: 1015100 -11983.7 331.948 288.126 331.948 -12580.5 131.705 272.463 126.813 -13132.8 GPRESSURE: 1015100 188.123 93.4854 16.5064 108.269 5.57021 58.5532 175.568 11.7439 -1327.86 PRESSAVG: 1015100 533.56 163.634 107.931 163.634 657.946 91.4216 91.1995 84.8076 -1002.56 GPRESSAVG: 1015100 531.412 163.202 100.463 163.5 653.37 83.6274 104.788 93.8169 -1006.91 ENERGY: 1015100 6385.9326 12329.4662 5139.9879 247.9193 -113573.0705 1059.1463 2.2722 0.0000 35072.5702 -53335.7758 307.2840 -88408.3460 -53144.3908 308.8128 -12565.6546 -378.0549 454887.4470 62.9816 59.2899 SMD 1015200 -10.6823 -10.888 1.59756 0 0 -442.69 PRESSURE: 1015200 -11068.4 195.838 -164.404 195.838 -11474.6 409.546 -190.218 405.798 -12973.8 GPRESSURE: 1015200 807.772 306.034 131.276 389.505 995.85 326.521 67.1067 139.817 -885.208 PRESSAVG: 1015200 606.469 235.819 78.6432 235.819 578.632 158.746 57.9683 155.356 -1158.61 GPRESSAVG: 1015200 597.797 230.877 91.9566 235.741 579.205 157.269 59.984 161.728 -1156.3 ENERGY: 1015200 6352.2237 12309.8303 5034.2801 249.5167 -113668.0418 1216.9214 3.8125 0.0000 35141.4791 -53359.9780 307.8878 -88501.4570 -53172.3882 308.3702 -11838.9151 306.1382 454438.5401 8.8301 6.9013 SMD 1015300 -10.7667 -10.9565 1.4334 0 0 -431.354 PRESSURE: 1015300 -11083.3 101.034 205.677 101.034 -11375.7 131.733 183.315 127.517 -13237.3 GPRESSURE: 1015300 1080.81 272.524 212.983 404.447 772.182 -104.601 289.079 8.07633 -883.343 PRESSAVG: 1015300 546.749 83.3111 169.743 83.3111 578.859 35.6997 150.646 28.456 -1215.75 GPRESSAVG: 1015300 542.678 93.7437 163.54 79.6021 588.853 43.7967 139.125 26.9963 -1215.89 ENERGY: 1015300 6308.2858 12176.0096 5036.0143 248.1664 -113617.1386 1163.7129 3.1625 0.0000 35308.3333 -53373.4538 309.3497 -88681.7871 -53183.2156 308.4880 -11898.7592 323.2151 453920.8302 -30.0485 -28.1210 SMD 1015400 -10.7013 -10.9317 1.41368 0 0 -430.053 PRESSURE: 1015400 -12000.9 -20.1173 -243.674 -20.1173 -11536.2 124.586 -262.689 108.824 -13156.7 GPRESSURE: 1015400 219.477 130.98 -107.266 56.5772 513.259 7.82641 22.4463 -6.04064 -871.125 PRESSAVG: 1015400 583.628 149.951 205.148 149.951 544.27 31.2956 183.259 25.9336 -1081.46 GPRESSAVG: 1015400 591.496 148.667 203.82 148.452 536.035 21.4755 189.675 15.4044 -1079.27 ENERGY: 1015400 6371.5246 12128.8695 5052.1790 262.7854 -113649.9722 1223.5603 2.8619 0.0000 35218.7940 -53389.3975 308.5652 -88608.1914 -53205.1817 308.1149 -12231.2547 -46.1297 453753.8076 15.4789 16.0882 SMD 1015500 -10.7899 -10.9539 0.945965 0 0 -397.626 PRESSURE: 1015500 -11782.3 177.629 190.234 177.629 -11302.7 -136.391 169.881 -149.109 -12879 GPRESSURE: 1015500 521.638 196.422 82.0269 12.4412 891.861 -30.7497 186.771 -80.4861 -656.227 PRESSAVG: 1015500 531.901 173.853 108.439 173.853 687.714 54.302 90.9105 37.5321 -1143.46 GPRESSAVG: 1015500 532.644 177.078 103.673 161.658 695.346 69.757 76.4765 30.6378 -1149.54 ENERGY: 1015500 6410.9474 12260.5659 5047.8303 257.5236 -113615.9994 1145.8781 3.8009 0.0000 35120.1413 -53369.3119 307.7008 -88489.4532 -53179.9202 308.0679 -11987.9720 252.4241 453809.2569 25.3840 26.1483 SMD 1015600 -10.6869 -10.659 1.21831 0 0 -416.618 PRESSURE: 1015600 -11620.2 -25.8851 -102.314 -25.8851 -11199.5 97.3672 -118.443 96.7156 -13385.7 GPRESSURE: 1015600 625.858 -65.0356 93.2677 -43.0417 1039.97 68.8878 -51.818 210.252 -1334.54 PRESSAVG: 1015600 392.14 145.591 -12.4606 145.591 693.614 8.03071 -29.8589 0.139394 -1155.37 GPRESSAVG: 1015600 393.267 139.968 -14.8656 159.495 693.65 4.98776 -18.144 12.2139 -1153.55 ENERGY: 1015600 6306.5823 12247.0825 5069.1284 242.3602 -113590.9993 1171.1477 1.4691 0.0000 35114.6706 -53438.5585 307.6529 -88553.2291 -53242.6142 308.3027 -12068.4513 110.4301 454730.6642 -23.2037 -22.2122 SMD 1015700 -10.9104 -10.3866 1.23525 0 0 -417.864 PRESSURE: 1015700 -12069.2 85.1768 164.159 85.1768 -12155.6 -100.912 144.131 -101.468 -12704.6 GPRESSURE: 1015700 239.35 -18.5102 241.143 85.248 317.545 40.5253 226.886 -62.8027 -849.25 PRESSAVG: 1015700 414.4 117.049 67.9039 117.049 706.774 85.0247 48.7494 85.6475 -1144.04 GPRESSAVG: 1015700 409.225 109.363 76.3748 115.14 702.343 77.3774 53.8898 90.3334 -1137.25 ENERGY: 1015700 6397.5112 12240.5196 5034.1097 240.3388 -113492.1780 1098.1013 2.0887 0.0000 35107.0434 -53372.4655 307.5861 -88479.5088 -53189.6195 308.2878 -12309.7933 -97.4518 455076.4961 -7.6214 -8.5611 SMD 1015800 -11.0994 -10.4854 1.43722 0 0 -431.966 PRESSURE: 1015800 -12445.9 52.4156 2.00111 52.4156 -12314 -177.793 -15.9485 -176.901 -13919.7 GPRESSURE: 1015800 19.9501 313.973 35.8573 168.301 218.583 -120.312 53.9639 -316.62 -1793.06 PRESSAVG: 1015800 391.886 50.5223 85.7888 50.5223 653.493 136.412 66.9778 138.231 -1034.5 GPRESSAVG: 1015800 399.695 67.318 80.5797 43.7699 650.861 138.74 60.246 128.01 -1035.52 ENERGY: 1015800 6497.7369 12284.4731 5092.1667 241.7258 -113619.5090 1096.4242 2.8970 0.0000 35056.4534 -53347.6319 307.1428 -88404.0853 -53167.1265 308.8684 -12893.2074 -518.1758 454428.0825 3.6251 5.0132 SMD 1015900 -10.8555 -10.6004 1.48584 0 0 -435.414 PRESSURE: 1015900 -11977.8 -102.226 97.7293 -102.226 -11826 101.741 77.9496 99.4028 -13687.6 GPRESSURE: 1015900 382.16 -62.3385 61.4157 -152.179 436.353 13.1377 183.41 160.495 -1594.84 PRESSAVG: 1015900 555.998 125.741 84.7182 125.741 620.092 12.9114 63.4906 10.9188 -1111.21 GPRESSAVG: 1015900 546.679 123.073 87.9306 130.433 616.272 15.2525 71.5074 -1.45708 -1107.47 ENERGY: 1015900 6419.5573 12271.6835 5089.6902 247.0575 -113623.9606 1171.5918 1.6936 0.0000 35030.3489 -53392.3378 306.9141 -88422.6867 -53211.8605 308.5732 -12497.1390 -258.7743 455174.2161 21.6281 18.4928 SMD 1016000 -10.9974 -10.5305 1.5493 0 0 -439.892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1016000 -11909.9 43.0472 -116.382 43.0472 -11183.7 -129.235 -137.969 -131.961 -13126.6 GPRESSURE: 1016000 343.714 24.3588 63.0192 210.568 752.082 -46.3041 -18.5833 -159.602 -1202.81 PRESSAVG: 1016000 429.716 135.097 28.5047 135.097 628.311 70.7468 9.93077 67.478 -1071.13 GPRESSAVG: 1016000 434.614 127.469 32.6804 133.779 623.519 73.3196 4.89969 79.6947 -1075.23 TIMING: 1016000 CPU: 23607.9, 0.0232169/step Wall: 23607.9, 0.0232169/step, 32.1425 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1016000 6332.7188 12191.1091 5042.6176 276.8644 -113765.3814 1463.7795 1.5969 0.0000 35084.9033 -53371.7917 307.3921 -88456.6950 -53184.0970 308.3007 -12073.3635 -35.6698 456046.8607 -4.3685 -5.6975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1016000 WRITING COORDINATES TO DCD FILE AT STEP 1016000 WRITING COORDINATES TO RESTART FILE AT STEP 1016000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1016000 FINISHED WRITING RESTART VELOCITIES SMD 1016100 -11.2305 -10.6173 1.33318 0 0 -424.946 PRESSURE: 1016100 -11588.1 550.084 171.195 550.084 -11221.9 -130.293 145.208 -123.181 -12868.1 GPRESSURE: 1016100 695.552 370.398 200.576 308.172 926.204 -272.493 248.042 -117.998 -695.052 PRESSAVG: 1016100 463.11 73.9824 128.693 73.9824 671.578 20.86 104.107 25.0188 -1127.57 GPRESSAVG: 1016100 471.254 68.3612 117.539 79.0861 668.472 25.6598 111.249 30.7621 -1127.96 ENERGY: 1016100 6386.6719 12231.7884 5001.4711 267.4520 -113839.0743 1530.2321 2.1198 0.0000 35086.9793 -53332.3598 307.4103 -88419.3390 -53156.6412 308.4096 -11892.6898 308.9012 455442.1778 2.3742 3.9222 SMD 1016200 -10.8004 -10.9829 1.35065 0 0 -426.229 PRESSURE: 1016200 -11838 4.78893 113.491 4.78893 -11919.9 216.003 80.3409 213.582 -12928.6 GPRESSURE: 1016200 349.249 101.212 353.78 6.09174 443.86 -9.68968 223.526 73.4096 -1269.69 PRESSAVG: 1016200 519.153 171.636 40.5811 171.636 674.863 53.5305 6.8649 59.5317 -1229.47 GPRESSAVG: 1016200 511.712 169.413 54.6446 160.866 684.598 43.0483 -15.8219 56.7823 -1226.09 ENERGY: 1016200 6483.5696 12249.7502 5023.3789 239.3569 -113683.2686 1153.0553 3.1782 0.0000 35205.4293 -53325.5503 308.4481 -88530.9796 -53138.8110 308.7401 -12228.8281 -158.8608 454740.5832 -11.8180 -9.9258 LDB: ============= START OF LOAD BALANCING ============== 23656.9 LDB: ============== END OF LOAD BALANCING =============== 23656.9 SMD 1016300 -11.047 -11.1714 1.14687 0 0 -412.14 PRESSURE: 1016300 -11941.5 209.162 -267.45 209.162 -11560.2 393.142 -293.287 393.555 -12864.5 GPRESSURE: 1016300 384.909 -39.8299 50.5017 79.2748 673.801 251.587 57.0133 175.987 -762.87 PRESSAVG: 1016300 469.918 50.3928 14.5339 50.3928 673.781 141.792 -8.02789 139.22 -1081.72 GPRESSAVG: 1016300 464.49 62.2148 11.244 50.2076 672.479 147.413 2.85104 130.766 -1084.35 ENERGY: 1016300 6501.1989 12285.0619 5005.0342 259.2284 -114143.0249 1348.6698 2.5395 0.0000 35405.2729 -53336.0193 310.1990 -88741.2922 -53150.8738 309.6317 -12122.0512 98.6134 453766.6188 20.6610 17.5396 LDB: ============= START OF LOAD BALANCING ============== 23659.2 LDB: TIME 23659.2 LOAD: AVG 1.53705 MAX 1.58568 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25593 LDB: TIME 23659.2 LOAD: AVG 1.53705 MAX 1.58568 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25593 LDB: ============== END OF LOAD BALANCING =============== 23659.2 SMD 1016400 -10.835 -11.0041 1.21698 0 0 -417.081 PRESSURE: 1016400 -11849.4 127.148 -454.121 127.148 -11594.5 -301.763 -477.058 -296.412 -13292.7 GPRESSURE: 1016400 546.139 1.2257 -188.838 9.81416 724.534 -199.016 -195.707 -255.767 -1354.15 PRESSAVG: 1016400 448.403 108.235 -41.0074 108.235 660.693 71.9159 -65.4371 73.321 -1114.67 GPRESSAVG: 1016400 460.465 101.108 -43.2452 119.859 660.304 80.5425 -50.6635 75.8723 -1114.84 ENERGY: 1016400 6335.5850 12280.0603 5048.2172 243.0139 -113381.0129 1115.4030 2.5951 0.0000 35051.6216 -53304.5168 307.1005 -88356.1384 -53114.1074 309.2392 -12245.5132 -27.8268 456293.5732 -1.8567 1.9753 SMD 1016500 -11.1659 -11.1371 1.32414 0 0 -424.596 PRESSURE: 1016500 -12581.6 46.6561 -87.9263 46.6561 -11557.4 358.38 -119.017 356.731 -12699.9 GPRESSURE: 1016500 -171.285 98.2253 201.745 -12.0509 429.166 297.462 -21.4716 376.056 -839.595 PRESSAVG: 1016500 435.954 96.3451 44.7136 96.3451 616.019 102.298 21.5019 102.155 -1002.33 GPRESSAVG: 1016500 427.255 109.008 45.7904 89.2472 616.613 95.5251 12.4116 102.352 -1003.19 ENERGY: 1016500 6349.2495 12205.9216 5054.4976 244.9522 -113657.2314 1191.6652 3.8372 0.0000 35352.7622 -53254.3458 309.7389 -88607.1080 -53061.3225 308.0454 -12279.6344 -193.9047 455505.0969 16.5466 13.5582 SMD 1016600 -10.8915 -11.0389 1.62587 0 0 -445.629 PRESSURE: 1016600 -12046.3 -211.73 94.5672 -211.73 -11573.6 387.852 53.8012 404.837 -13005.4 GPRESSURE: 1016600 415.762 -81.0513 150.65 -101.468 522.871 253.816 85.5558 331.768 -901.744 PRESSAVG: 1016600 349.922 17.7666 49.9055 17.7666 689.241 157.175 13.7928 162.176 -1044.09 GPRESSAVG: 1016600 349.618 11.2329 54.976 19.2126 688.376 149.182 2.45445 159.755 -1043.92 ENERGY: 1016600 6460.4227 12367.0445 5018.8822 242.7587 -113892.9707 1432.6305 4.3456 0.0000 35198.2088 -53168.6777 308.3848 -88366.8865 -52991.0527 309.2280 -12208.4120 12.2963 454751.7806 -1.6427 -1.9771 SMD 1016700 -10.8366 -10.8958 1.57469 0 0 -442.143 PRESSURE: 1016700 -12077.4 -99.6088 6.16961 -99.6088 -11621.2 -155.066 -30.9306 -134.086 -13072.2 GPRESSURE: 1016700 557.479 45.3635 -15.6787 147.805 583.476 -108.236 -33.6964 -103.878 -937.594 PRESSAVG: 1016700 379.312 -1.70939 2.04415 -1.70939 578.577 80.0736 -38.8067 99.3663 -959.495 GPRESSAVG: 1016700 391.863 -3.24678 -3.26997 8.58687 589.968 89.1039 -27.2361 103.777 -959.227 ENERGY: 1016700 6554.9100 12234.1125 5010.5066 266.8253 -113740.9443 1226.6400 3.7903 0.0000 35210.9994 -53233.1602 308.4969 -88444.1596 -53049.7617 309.3796 -12256.9203 67.7869 454727.1584 -0.5354 7.5348 SMD 1016800 -10.9719 -10.8626 1.3801 0 0 -428.692 PRESSURE: 1016800 -11992.7 -289.154 6.4714 -289.154 -11373.9 301.712 -17.1148 334.03 -13735.2 GPRESSURE: 1016800 613.637 -207.089 96.5204 -122.551 646.612 235.717 9.98057 63.2194 -1511.2 PRESSAVG: 1016800 582.053 -7.24225 -21.5283 -7.24225 547.772 48.0883 -54.2998 75.4439 -1111.04 GPRESSAVG: 1016800 580.365 -13.7029 -28.8734 -5.66869 539.118 40.8828 -61.0297 74.5657 -1104.98 ENERGY: 1016800 6385.7541 12218.9966 5039.9535 252.8299 -113671.5145 1372.1796 3.6430 0.0000 35074.5835 -53323.5742 307.3017 -88398.1577 -53133.0077 308.4610 -12367.2843 -83.6488 454665.7434 6.2624 4.8337 SMD 1016900 -11.0093 -10.9112 1.306 0 0 -423.613 PRESSURE: 1016900 -11353.1 -197.324 161.15 -197.324 -11473.5 359.552 138.987 382.858 -13759.1 GPRESSURE: 1016900 1107.92 -121.422 183.476 -235.579 909.042 159.996 224.529 179.253 -1375.23 PRESSAVG: 1016900 610.209 52.9853 77.7034 52.9853 653.11 87.3431 55.1806 113.639 -1355.41 GPRESSAVG: 1016900 598.986 61.4738 74.281 48.3995 656.636 92.1495 72.9177 122.229 -1356.81 ENERGY: 1016900 6371.7942 12138.9997 5001.7577 243.0363 -113584.0956 1273.1814 2.6187 0.0000 35281.4949 -53271.2126 309.1145 -88552.7075 -53089.0737 308.3082 -12195.2302 213.9111 455042.9495 -30.6977 -33.7292 SMD 1017000 -10.7554 -10.7649 1.57934 0 0 -442.675 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1017000 -11691.3 -239.625 224.182 -239.625 -11356.9 163.739 215.975 181.405 -13506.2 GPRESSURE: 1017000 611.732 -246.072 194.541 -124.032 873.714 204.951 368.815 -24.0212 -1378.05 PRESSAVG: 1017000 550.601 -8.32669 160.838 -8.32669 648.766 88.6218 145.007 107.809 -1131.22 GPRESSAVG: 1017000 557.846 -6.09187 167.743 -17.7826 650.045 95.6346 136.164 94.7153 -1140.39 TIMING: 1017000 CPU: 23631.1, 0.023202/step Wall: 23631.1, 0.023202/step, 32.1154 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1017000 6388.2321 12266.2295 4989.1111 247.3410 -113494.8853 1212.8701 2.4818 0.0000 35103.8021 -53284.8177 307.5577 -88388.6197 -53095.6106 308.2870 -12184.8015 35.7977 455435.6414 22.7141 22.4998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1017000 WRITING COORDINATES TO DCD FILE AT STEP 1017000 WRITING COORDINATES TO RESTART FILE AT STEP 1017000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1017000 FINISHED WRITING RESTART VELOCITIES SMD 1017100 -10.6132 -10.9081 1.34474 0 0 -426.444 PRESSURE: 1017100 -12023.9 -2.60204 -162.722 -2.60204 -11879.7 -163.175 -182.574 -136.166 -13923.9 GPRESSURE: 1017100 303.247 -34.7056 -133.907 214.893 417.692 68.9713 -249.958 90.4847 -1710.79 PRESSAVG: 1017100 562.918 96.7434 65.4674 96.7434 544.754 -21.9329 53.394 -2.7996 -1198.94 GPRESSAVG: 1017100 560.898 93.088 67.6525 92.8611 544.85 -24.4979 43.3595 4.51692 -1198.05 ENERGY: 1017100 6356.6851 12238.6942 5017.0647 245.8517 -113506.5826 1111.0550 3.2309 0.0000 35253.5471 -53280.4539 308.8697 -88534.0010 -53093.6335 307.6191 -12609.1697 -329.9502 456307.3383 -30.4212 -30.7675 SMD 1017200 -11.0356 -10.9494 1.35345 0 0 -427.119 PRESSURE: 1017200 -12064.2 121.396 -149.455 121.396 -12113.9 -280.721 -164.229 -258.722 -13536.1 GPRESSURE: 1017200 441.436 209.801 -44.5126 -17.2228 338.182 -102.646 -92.6609 -122.388 -1370.52 PRESSAVG: 1017200 567.813 16.6966 78.5935 16.6966 577.22 20.0585 57.6507 47.5524 -1179.7 GPRESSAVG: 1017200 563.934 10.5859 71.1805 29.3127 577.879 9.66853 64.3711 51.868 -1181.41 ENERGY: 1017200 6488.1254 12186.1280 4997.5186 251.8629 -113933.3830 1501.6369 1.8890 0.0000 35288.5056 -53217.7166 309.1759 -88506.2222 -53035.1898 309.6183 -12571.3786 -196.9663 454974.4373 -11.5559 -13.2000 SMD 1017300 -11.0242 -10.812 1.32576 0 0 -425.264 PRESSURE: 1017300 -11455.7 -134.223 229.18 -134.223 -11577 -139.451 213.896 -121.379 -13071.1 GPRESSURE: 1017300 901.598 -178.37 80.6514 -152.145 853.785 -73.4811 118.958 -323.248 -1048.4 PRESSAVG: 1017300 623.004 66.8956 97.7606 66.8956 551.877 -53.0308 85.2556 -34.4842 -1139.57 GPRESSAVG: 1017300 623.304 73.1191 109.324 66.7952 542.989 -56.5254 78.9885 -35.7717 -1137.21 ENERGY: 1017300 6329.7230 12296.5690 5093.5881 258.4938 -113699.5860 1291.2117 1.8777 0.0000 35140.6153 -53287.5074 307.8802 -88428.1227 -53100.5177 308.8982 -12034.6003 235.6626 454336.1944 11.7695 9.6940 SMD 1017400 -10.7311 -10.7214 1.24416 0 0 -419.664 PRESSURE: 1017400 -11642.9 288.847 27.7932 288.847 -12203.2 -25.2284 6.56782 -9.7224 -13107 GPRESSURE: 1017400 612.238 261.297 -77.0802 306.025 187.177 108.639 31.3974 63.7021 -1297.24 PRESSAVG: 1017400 630.22 165.405 126.043 165.405 638.464 -49.9874 107.446 -34.8747 -1233.67 GPRESSAVG: 1017400 627.041 161.799 116.406 162.59 640.54 -44.6474 123.772 -41.3378 -1233.23 ENERGY: 1017400 6408.8540 12182.3074 5015.6344 234.8281 -113722.3380 1236.7506 2.3795 0.0000 35297.4432 -53344.1408 309.2542 -88641.5840 -53159.7885 308.5516 -12317.6767 -165.9433 454249.2808 11.6721 11.4511 SMD 1017500 -10.7974 -10.8991 1.48335 0 0 -436.353 PRESSURE: 1017500 -11922.4 62.1796 67.8698 62.1796 -12018.9 -126.602 44.6433 -107.233 -12497.2 GPRESSURE: 1017500 331.687 133.897 -65.7684 128.41 385.633 -134.587 -67.9508 54.4071 -922.842 PRESSAVG: 1017500 493.908 114.326 48.2395 114.326 668.622 -49.4583 23.3928 -34.0447 -1180.83 GPRESSAVG: 1017500 498.867 105.518 44.4597 111.771 674.35 -45.0472 15.4747 -27.7733 -1179.21 ENERGY: 1017500 6332.5235 12182.8249 5077.6983 236.8407 -113381.0551 1208.6370 2.4723 0.0000 34984.1121 -53355.9463 306.5090 -88340.0584 -53171.1525 308.6215 -12146.1585 -68.5074 455924.2912 -6.1013 -1.9976 SMD 1017600 -10.857 -10.8216 0.854775 0 0 -392.749 PRESSURE: 1017600 -12215.7 -198.813 173.389 -198.813 -11950.6 186.109 143.854 206.447 -13510.4 GPRESSURE: 1017600 264.304 -50.773 112.998 -122.715 345.584 50.209 67.0224 224.05 -1424.32 PRESSAVG: 1017600 575.241 130.678 -5.62284 130.678 607.71 -87.0373 -33.0941 -67.1213 -1120.38 GPRESSAVG: 1017600 580.407 139.752 1.78865 129.763 608.913 -95.4522 -33.6552 -69.8594 -1125.56 ENERGY: 1017600 6477.1772 12282.1662 5041.9642 259.3316 -113549.9593 1101.9534 3.9522 0.0000 35022.5405 -53360.8741 306.8457 -88383.4145 -53176.0094 308.5124 -12558.8841 -271.4761 456167.6667 20.8564 21.2521 SMD 1017700 -10.9107 -10.6073 1.41902 0 0 -432.022 PRESSURE: 1017700 -11524.5 -553.259 235.953 -553.259 -11497.8 19.7632 200.036 35.7923 -12919.3 GPRESSURE: 1017700 733.302 -548.742 135.132 -237.836 681.745 -39.3378 4.84811 130.396 -818.547 PRESSAVG: 1017700 608.351 49.1991 -2.4143 49.1991 482.809 61.1388 -35.8878 76.8329 -1088.61 GPRESSAVG: 1017700 599.393 47.1466 7.94729 50.2424 474.674 66.4027 -40.1881 84.3728 -1080.01 ENERGY: 1017700 6476.0450 12241.8565 5044.3027 253.7404 -113762.8221 1442.1844 3.7747 0.0000 34820.1254 -53480.7930 305.0723 -88300.9184 -53304.0948 308.3746 -11980.5634 198.8331 455234.4357 0.8508 -1.9807 SMD 1017800 -10.5847 -11.2134 1.08139 0 0 -408.633 PRESSURE: 1017800 -11561.4 -161.239 -37.64 -161.239 -11393.5 -17.393 -67.9671 -7.15872 -12338.8 GPRESSURE: 1017800 914.73 -201.709 -2.45699 -107.894 1073.05 -48.7738 50.0013 144.407 -369.748 PRESSAVG: 1017800 480.682 -11.8393 13.4622 -11.8393 608.64 -23.6175 -23.5932 -9.35981 -1076.89 GPRESSAVG: 1017800 488.784 -10.3476 2.38392 -13.5224 611.33 -20.9322 -25.0258 -17.2663 -1080.64 ENERGY: 1017800 6382.4497 12263.6254 5012.6470 226.6935 -113921.4318 1424.5540 3.8998 0.0000 35112.8715 -53494.6910 307.6371 -88607.5625 -53309.4554 307.9503 -11764.5796 539.3435 453970.1776 4.1433 6.4904 SMD 1017900 -11.2299 -10.9214 1.42403 0 0 -432.509 PRESSURE: 1017900 -12511.1 213.087 -99.8667 213.087 -12249 -54.29 -128.04 -26.2904 -13008.6 GPRESSURE: 1017900 137.31 312.302 87.8652 200.799 417.16 -42.9334 -85.9058 34.9047 -683.025 PRESSAVG: 1017900 464.783 90.4993 65.5141 90.4993 601.02 -34.687 37.5459 -15.1595 -1048.73 GPRESSAVG: 1017900 468.245 88.6138 78.632 91.0243 609.576 -41.0107 41.4943 -9.82068 -1055.87 ENERGY: 1017900 6346.4656 12256.5625 5023.6955 250.3922 -113629.4218 1121.0920 5.0972 0.0000 35171.9565 -53454.1603 308.1548 -88626.1168 -53263.5837 308.3379 -12589.5459 -42.8517 454580.6847 5.6925 7.3171 SMD 1018000 -11.1336 -10.6576 1.41215 0 0 -431.753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1018000 -12053.7 269.119 134.932 269.119 -12211.8 62.7742 102.812 73.9499 -13121.5 GPRESSURE: 1018000 600.142 169.19 86.4239 199.417 274.206 -67.4905 156.985 35.6503 -1085.52 PRESSAVG: 1018000 492.245 121.744 35.0794 121.744 602.866 -73.4168 6.28509 -55.3507 -1047.73 GPRESSAVG: 1018000 482.372 127.53 22.6693 114.516 599.17 -64.7292 4.18882 -59.33 -1036.93 TIMING: 1018000 CPU: 23654.4, 0.0233164/step Wall: 23654.4, 0.0233164/step, 32.2674 hours remaining, 174.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1018000 6464.3218 12189.9347 5050.4815 255.5118 -113702.8748 1256.3864 5.0300 0.0000 34991.8843 -53489.3242 306.5771 -88481.2085 -53309.6835 308.5527 -12462.3388 -70.3906 454199.3739 15.7950 14.8722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1018000 WRITING COORDINATES TO DCD FILE AT STEP 1018000 WRITING COORDINATES TO RESTART FILE AT STEP 1018000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1018000 FINISHED WRITING RESTART VELOCITIES SMD 1018100 -10.3964 -11.0383 1.2323 0 0 -419.327 PRESSURE: 1018100 -12459.8 24.814 3.31644 24.814 -11909.8 -297.595 -19.5398 -288.758 -13507.2 GPRESSURE: 1018100 7.7677 27.3835 205.253 205.787 491.482 -111.158 -140.81 -238.068 -1383.7 PRESSAVG: 1018100 569.136 123.028 -45.4847 123.028 560.259 -30.956 -77.0039 -19.4384 -1162.44 GPRESSAVG: 1018100 566.764 110.872 -45.077 135.156 553.278 -37.445 -71.7245 -26.75 -1165.3 ENERGY: 1018100 6447.1226 12112.8044 5009.5746 253.9627 -113672.4090 1143.0298 4.6978 0.0000 35200.3020 -53500.9150 308.4032 -88701.2170 -53319.5055 308.8621 -12625.6253 -294.8178 454443.8828 -11.0162 -15.0865 SMD 1018200 -10.8182 -10.6628 1.00813 0 0 -403.821 PRESSURE: 1018200 -11499 202.02 319.688 202.02 -11179.9 106.501 280.648 120.029 -12914.1 GPRESSURE: 1018200 771.249 75.9434 238.026 141.491 679.662 208.108 227.141 99.505 -860.746 PRESSAVG: 1018200 318.827 105.772 80.3197 105.772 643.459 -142.133 45.1388 -127.798 -1051.97 GPRESSAVG: 1018200 323.157 114.419 81.4563 101.215 643.538 -132.84 44.6883 -117.401 -1051.71 ENERGY: 1018200 6332.7846 12280.8123 5017.9174 247.9807 -113252.1548 1012.3744 4.5569 0.0000 34807.4361 -53548.2924 304.9611 -88355.7285 -53356.8992 307.6620 -11864.3190 196.7219 454488.2996 -29.8946 -28.3388 SMD 1018300 -11.2521 -10.9145 1.47 0 0 -435.981 PRESSURE: 1018300 -11428.6 298.768 -317.729 298.768 -11774 -418.117 -351.226 -408.531 -13090.6 GPRESSURE: 1018300 603.423 -26.2089 -89.1793 126.665 505.053 -261.881 -235.413 -207.774 -1053.99 PRESSAVG: 1018300 593.446 130.511 43.5406 130.511 583.599 -20.9054 9.76397 -10.064 -1109.52 GPRESSAVG: 1018300 596.141 134.262 42.3048 126.709 587.35 -34.2062 6.02694 -10.2741 -1108.13 ENERGY: 1018300 6475.3661 12272.8755 4987.8550 242.1802 -113750.8871 1388.0121 5.2021 0.0000 34848.5827 -53530.8134 305.3216 -88379.3961 -53345.8832 307.1333 -12097.7610 18.1615 454900.6188 22.5093 25.1195 SMD 1018400 -10.6966 -10.7887 0.955099 0 0 -400.275 PRESSURE: 1018400 -11994.8 141.499 104.947 141.499 -11557.8 88.2837 71.5798 89.3776 -13093.5 GPRESSURE: 1018400 267.416 144.089 217.809 -8.22315 664.292 9.95708 32.3591 -172.191 -736.51 PRESSAVG: 1018400 455.572 106.785 42.7317 106.785 613.88 -36.0782 11.0024 -31.661 -1130.49 GPRESSAVG: 1018400 456.774 101.08 38.0844 108.844 611.862 -25.2025 17.1001 -31.947 -1128.34 ENERGY: 1018400 6394.2644 12248.2592 4996.0109 246.9407 -113750.5942 1106.3486 5.8244 0.0000 35197.9327 -53555.0133 308.3824 -88752.9461 -53372.5498 307.3332 -12215.3786 65.0661 454552.5081 -20.3462 -19.9003 SMD 1018500 -10.9001 -10.8543 0.993946 0 0 -403.044 PRESSURE: 1018500 -11617.9 357.84 -269.173 357.84 -11440.9 -184.825 -298.805 -182.606 -13281.4 GPRESSURE: 1018500 476.416 150.986 -165.759 320.024 480.383 -250.837 -99.0759 -299.187 -1066.06 PRESSAVG: 1018500 549.806 98.5782 64.2666 98.5782 592.397 38.216 31.8695 42.15 -1093.03 GPRESSAVG: 1018500 557.895 90.7823 76.8214 110.109 587.002 29.664 25.1927 39.2133 -1093.14 ENERGY: 1018500 6456.1785 12257.6000 5000.4477 263.5632 -113536.5548 1237.5629 6.2952 0.0000 34868.5966 -53446.3107 305.4970 -88314.9073 -53258.3119 307.6788 -12113.4045 -36.4204 455095.8727 16.3928 17.2513 SMD 1018600 -10.721 -10.7325 0.781578 0 0 -388.358 PRESSURE: 1018600 -11941.4 102.32 -138.849 102.32 -11023.5 -29.7223 -170.623 -21.6808 -13238.3 GPRESSURE: 1018600 304.647 263.863 -87.5093 277.943 881.945 144.135 -115.859 138.629 -1058.33 PRESSAVG: 1018600 479.04 61.3062 35.9911 61.3062 593.934 -111.869 5.04217 -108.14 -1043.2 GPRESSAVG: 1018600 468.621 68.8272 19.6246 55.5094 601.769 -102.703 7.62862 -94.5059 -1047.74 ENERGY: 1018600 6339.1723 12249.3494 5000.1191 227.9816 -113592.3728 1150.8701 4.6229 0.0000 35202.8698 -53417.3875 308.4257 -88620.2573 -53222.4124 307.0699 -12067.7553 42.7540 454880.4401 9.9239 7.5487 SMD 1018700 -10.7468 -10.7899 1.00349 0 0 -403.846 PRESSURE: 1018700 -11963.7 -137.657 84.3505 -137.657 -11987.4 -504.512 37.2085 -495.829 -13136.9 GPRESSURE: 1018700 627.489 -123.887 107.49 -224.801 440.821 -252.51 81.3641 -96.0693 -966.123 PRESSAVG: 1018700 527.786 -22.4002 61.0984 -22.4002 542.563 -112.835 20.7037 -104.423 -1124.74 GPRESSAVG: 1018700 532.69 -23.3599 68.1636 -23.6204 552.277 -106.855 20.5157 -104.581 -1128.85 ENERGY: 1018700 6377.4981 12188.5164 5020.9439 263.2137 -113816.8556 1156.9036 7.1196 0.0000 35426.2050 -53376.4554 310.3824 -88802.6603 -53184.6055 308.4566 -12362.6921 34.0624 453605.0100 -18.1308 -14.6271 SMD 1018800 -10.5255 -10.9342 1.07212 0 0 -408.684 PRESSURE: 1018800 -12750.2 -38.9753 -137.968 -38.9753 -12275.6 -432.873 -180.912 -439.607 -13766.3 GPRESSURE: 1018800 -320.234 -38.0716 -130.741 -239.015 84.013 -308.424 -219.99 -143.47 -1714.22 PRESSAVG: 1018800 500.603 16.436 -35.4465 16.436 606.836 -74.8577 -82.596 -74.2596 -1084.94 GPRESSAVG: 1018800 502.061 21.7918 -34.2733 15.3554 604.03 -78.0311 -81.8142 -82.9358 -1078.94 ENERGY: 1018800 6389.3056 12219.5147 5054.5652 247.8710 -113510.9117 938.1614 6.8387 0.0000 35197.8664 -53456.7887 308.3818 -88654.6550 -53263.9072 308.0340 -12930.7181 -650.1464 454765.9439 7.4989 9.0490 SMD 1018900 -10.6656 -10.9991 1.58578 0 0 -444.442 PRESSURE: 1018900 -11275.8 62.7145 162.651 62.7145 -11608.7 -558.778 136.993 -574.094 -12322.4 GPRESSURE: 1018900 1063.44 -193.145 -91.6518 -20.7364 872.715 -365.462 -104.28 -301.364 -317.603 PRESSAVG: 1018900 653.266 -1.66785 -4.20155 -1.66785 459.735 -188.01 -36.2731 -196.616 -1166.35 GPRESSAVG: 1018900 642.163 -5.25827 -1.24302 -3.44814 462.556 -191.778 -41.1659 -194.806 -1163.27 ENERGY: 1018900 6321.5956 12088.6293 5046.7259 247.6605 -113931.4106 1641.6246 4.5995 0.0000 35198.8670 -53381.7082 308.3906 -88580.5752 -53188.0933 308.5105 -11735.6164 539.5175 453631.2318 -17.7829 -19.5161 SMD 1019000 -10.9266 -11.3158 0.738479 0 0 -385.642 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1019000 -13064.3 49.9481 -1.21997 49.9481 -12067.4 -76.3828 -27.219 -96.6343 -13739.7 GPRESSURE: 1019000 -369.414 30.2958 -5.86694 81.3355 274.205 -26.0995 -88.1614 -202.339 -1694.33 PRESSAVG: 1019000 470.312 -33.7831 136.65 -33.7831 538.153 17.705 113.12 1.69522 -1092.49 GPRESSAVG: 1019000 482.184 -33.6968 131.862 -30.2577 538.7 15.4303 116.381 -2.73735 -1097.37 TIMING: 1019000 CPU: 23677.6, 0.0232276/step Wall: 23677.6, 0.0232276/step, 32.1379 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1019000 6346.5386 12193.5876 5072.8732 254.4098 -113226.6654 923.8951 5.1523 0.0000 35119.8087 -53310.4001 307.6979 -88430.2088 -53124.4670 308.6932 -12957.1183 -596.5139 455409.7131 -28.0076 -25.4937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1019000 WRITING COORDINATES TO DCD FILE AT STEP 1019000 WRITING COORDINATES TO RESTART FILE AT STEP 1019000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1019000 FINISHED WRITING RESTART VELOCITIES SMD 1019100 -10.8338 -11.0793 1.16299 0 0 -415.206 PRESSURE: 1019100 -11762.9 -154.215 201.342 -154.215 -11360.5 63.7629 173.899 41.4646 -13345.6 GPRESSURE: 1019100 642.7 -86.9964 234.343 -159.404 862.828 128.517 -0.471589 34.5581 -1081.46 PRESSAVG: 1019100 402.192 50.9528 179.423 50.9528 680.242 -81.2662 156.276 -105.775 -1001.47 GPRESSAVG: 1019100 394.183 56.8169 186.853 54.1772 673.158 -87.5098 160.692 -95.5742 -990.826 ENERGY: 1019100 6435.3108 12281.6250 5038.9773 246.5034 -113783.7894 1344.9467 6.3873 0.0000 35178.1749 -53251.8641 308.2093 -88430.0390 -53070.1658 308.9946 -12156.3390 141.3571 454292.5901 26.9896 25.5051 SMD 1019200 -11.0195 -11.3264 0.803879 0 0 -390.325 PRESSURE: 1019200 -11709.5 -92.7665 104.125 -92.7665 -11010.1 -238.814 85.077 -248.574 -13173.6 GPRESSURE: 1019200 672.684 -205.337 310.803 28.6775 1044.9 -121.396 68.3275 -232.003 -862.274 PRESSAVG: 1019200 530.372 2.61753 190.591 2.61753 676.198 -100.776 167.886 -119.122 -1164.56 GPRESSAVG: 1019200 530.48 -2.06579 179.925 2.98856 674.602 -94.8561 166.463 -127.642 -1175.31 ENERGY: 1019200 6379.4541 12248.4380 5011.4911 265.6825 -113877.1864 1513.2704 6.5486 0.0000 35266.0957 -53186.2060 308.9796 -88452.3017 -53004.2099 309.5451 -11964.4052 285.1020 454222.2120 14.0027 9.9250 SMD 1019300 -10.7639 -11.4298 1.29582 0 0 -424.573 PRESSURE: 1019300 -11573.3 -61.4354 133.943 -61.4354 -11081.6 -213.942 127.297 -227.76 -13072.6 GPRESSURE: 1019300 940.206 287.651 114.993 66.026 958.087 -41.7059 277.189 -279.623 -934.944 PRESSAVG: 1019300 617.592 93.6626 86.716 93.6626 604.011 -75.3856 75.1771 -80.6462 -1218.54 GPRESSAVG: 1019300 614.033 92.0435 93.8763 88.5149 610.443 -80.6963 68.7931 -78.0217 -1218.51 ENERGY: 1019300 6395.9480 12325.8435 5063.6173 241.7763 -113580.2719 1263.2772 5.9048 0.0000 35062.7112 -53221.1936 307.1977 -88283.9048 -53035.5911 308.7470 -11909.1536 321.1163 455451.2000 1.0205 1.9894 SMD 1019400 -11.0519 -11.3458 1.40157 0 0 -431.991 PRESSURE: 1019400 -11834.6 -426.574 393.443 -426.574 -11359 -116.517 363.555 -116.442 -13802 GPRESSURE: 1019400 514.535 -9.40395 145.131 -155.267 823.12 -58.1507 134.846 -80.2365 -1433.2 PRESSAVG: 1019400 533.611 3.83192 124.43 3.83192 636.244 -37.0667 108.306 -42.0324 -1173.69 GPRESSAVG: 1019400 531.567 4.84286 112.933 0.931205 634.089 -34.8853 114.696 -42.7563 -1174.46 ENERGY: 1019400 6405.5620 12355.4913 5012.1576 250.4344 -113786.8633 1270.7675 6.2930 0.0000 35191.9972 -53294.1603 308.3304 -88486.1575 -53107.3133 309.2273 -12331.8666 -31.8491 454053.0111 -1.2777 -2.9351 SMD 1019500 -11.0213 -11.2234 1.22379 0 0 -419.708 PRESSURE: 1019500 -12617.7 -89.558 139.616 -89.558 -11851.5 -149.939 103.793 -154.835 -13288.4 GPRESSURE: 1019500 388.139 23.3275 151.226 -28.7966 432.188 -31.6501 53.6093 -163.071 -1343.36 PRESSAVG: 1019500 492.505 -39.4161 97.2875 -39.4161 615.041 -98.5256 64.9288 -103.777 -1067.04 GPRESSAVG: 1019500 501.637 -46.7278 98.1194 -30.1169 610.614 -94.2367 57.988 -102.836 -1063.22 ENERGY: 1019500 6376.3348 12300.8007 5034.3452 261.0509 -113312.2173 994.0519 6.9638 0.0000 35095.6177 -53243.0523 307.4860 -88338.6700 -53058.1939 308.9206 -12585.8767 -174.3454 454657.9640 13.5022 16.3451 SMD 1019600 -11.0531 -11.3062 1.19173 0 0 -417.55 PRESSURE: 1019600 -12372.4 -43.47 268.05 -43.47 -11596.8 -285.537 231.795 -293.423 -13434.4 GPRESSURE: 1019600 115.4 -26.9731 349.192 -16.7934 682.635 -98.6045 276.719 -160.237 -1282.32 PRESSAVG: 1019600 485.588 35.7937 142.904 35.7937 721.797 -170.763 104.015 -177.338 -1215.12 GPRESSAVG: 1019600 484.884 49.3665 150.396 20.5505 720.932 -168.433 101.097 -178.703 -1210.72 ENERGY: 1019600 6466.8819 12232.9521 5082.6586 255.9908 -113428.0465 1056.2376 7.0564 0.0000 35227.1765 -53099.0927 308.6386 -88326.2692 -52915.8394 308.7364 -12467.8689 -161.4277 454034.3047 -2.5800 -1.6344 SMD 1019700 -10.7938 -11.3031 1.10923 0 0 -411.887 PRESSURE: 1019700 -11621 144.407 121.253 144.407 -11310.9 -57.5805 95.9512 -74.4553 -13649.4 GPRESSURE: 1019700 676.78 -37.6538 185.038 -32.1323 882.022 19.5034 45.827 149.939 -1447.33 PRESSAVG: 1019700 510.121 26.6523 91.349 26.6523 784.182 -89.2369 65.1764 -102.987 -1302.7 GPRESSAVG: 1019700 506.613 29.9287 91.5251 35.4362 785.992 -101.623 76.9973 -106.415 -1304.77 ENERGY: 1019700 6415.6867 12290.8393 5023.8916 255.1389 -113586.5985 1273.5244 6.5821 0.0000 35233.9083 -53087.0271 308.6976 -88320.9354 -52902.9319 308.9157 -12193.7622 37.1576 453859.7553 -2.7977 -4.0556 SMD 1019800 -10.7157 -11.2176 1.26311 0 0 -422.649 PRESSURE: 1019800 -12184.9 296.921 308.979 296.921 -11518.7 -340.999 283.6 -356.927 -13709.1 GPRESSURE: 1019800 521.021 18.4553 257.116 216.074 692.565 -236.381 358.622 -189.122 -1332.25 PRESSAVG: 1019800 449.654 85.4303 53.7178 85.4303 812.584 -181.879 28.8728 -196.736 -1204.92 GPRESSAVG: 1019800 447.142 76.181 63.869 89.062 811.733 -177.701 31.6242 -198.743 -1209.55 ENERGY: 1019800 6433.2345 12276.1692 5101.8054 239.1238 -113462.4563 1166.9216 6.1341 0.0000 35108.9971 -53130.0706 307.6032 -88239.0677 -52946.3138 309.3158 -12470.8629 -39.5534 454875.8821 19.1070 16.4400 SMD 1019900 -10.9165 -11.2258 0.867268 0 0 -395.215 PRESSURE: 1019900 -11985.5 332.254 90.6225 332.254 -10680 -276.691 57.7256 -285.867 -13367.7 GPRESSURE: 1019900 432.9 156.389 117.711 116.443 1191.83 -101.997 137.322 -314.19 -1099.46 PRESSAVG: 1019900 382.574 2.48187 42.2008 2.48187 830.209 -273.172 10.1568 -284.933 -1282.05 GPRESSAVG: 1019900 386.473 -1.06057 32.4853 -0.280942 826.168 -282.952 6.05303 -281.235 -1283.11 ENERGY: 1019900 6408.0759 12290.7644 5089.5721 252.4368 -113504.4285 1223.4451 9.2136 0.0000 35075.6651 -53155.2555 307.3112 -88230.9206 -52976.2359 309.3492 -12011.0737 175.0901 455014.9882 -23.0888 -23.4893 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1020000 -10.9983 -11.4035 1.20225 0 0 -418.559 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1020000 -11544.4 206.791 74.7101 206.791 -10851.4 -146.097 31.3815 -154.219 -13642.7 GPRESSURE: 1020000 473.128 299.287 -5.55808 319.802 1008.14 -238.513 136.125 -331.973 -1355.06 PRESSAVG: 1020000 517.465 18.5256 10.7813 18.5256 761.533 -155.152 -30.5805 -166.025 -1252.11 GPRESSAVG: 1020000 515.516 29.5855 13.3753 13.1639 765.402 -145.077 -34.4081 -171.757 -1241.92 TIMING: 1020000 CPU: 23700.8, 0.0232013/step Wall: 23700.8, 0.0232013/step, 32.0951 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020000 6498.7065 12324.7417 5120.7079 248.3932 -113432.8349 1144.6097 8.1596 0.0000 35131.2936 -52956.2228 307.7985 -88087.5164 -52778.0311 309.3148 -12012.8247 42.0696 454752.3446 8.9643 12.9989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1020000 WRITING COORDINATES TO DCD FILE AT STEP 1020000 WRITING COORDINATES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART VELOCITIES SMD 1020100 -11.1014 -11.4335 0.894074 0 0 -397.217 PRESSURE: 1020100 -11651 -284.256 -128.206 -284.256 -10973.4 -337.358 -163.292 -343.165 -13910.9 GPRESSURE: 1020100 825.006 -30.8771 -150.536 -23.6065 962.369 -400.593 29.9039 -196.784 -1136.28 PRESSAVG: 1020100 528.687 8.12689 28.704 8.12689 685.962 -170.578 -9.28613 -177.883 -1287.68 GPRESSAVG: 1020100 534.753 1.12899 32.9032 19.2886 695.629 -168.669 -14.3417 -173.029 -1290.77 ENERGY: 1020100 6428.4275 12175.0360 5011.9356 267.3545 -113597.9616 1335.0002 5.4613 0.0000 35380.0665 -52994.6801 309.9781 -88374.7466 -52812.3948 309.6031 -12178.4558 217.0321 455311.3758 -24.3429 -20.1296 SMD 1020200 -11.1397 -11.3961 0.653631 0 0 -380.58 PRESSURE: 1020200 -11750.6 -155.43 37.1842 -155.43 -11559 -378.351 3.2885 -371.831 -13696.6 GPRESSURE: 1020200 608.676 -228.908 -137.183 -236.317 774.119 -339.448 4.51545 -297.946 -1181.45 PRESSAVG: 1020200 442.463 11.091 61.3441 11.091 790.667 -254.015 29.2097 -254.596 -1242.17 GPRESSAVG: 1020200 445.383 11.8265 53.8684 13.5618 784.456 -248.628 42.0431 -257.963 -1248.03 ENERGY: 1020200 6473.2457 12369.5654 5085.5938 266.0141 -113462.7113 1315.3774 5.4575 0.0000 35043.9137 -52903.5437 307.0330 -87947.4574 -52725.8984 310.2104 -12335.4048 67.1143 456028.2113 -3.0136 -6.0627 LDB: ============= START OF LOAD BALANCING ============== 23749.9 LDB: ============== END OF LOAD BALANCING =============== 23749.9 SMD 1020300 -11.3705 -10.8493 0.787832 0 0 -389.974 PRESSURE: 1020300 -12099.3 -196.345 38.3645 -196.345 -11892 -484.575 8.87713 -473.494 -14117.9 GPRESSURE: 1020300 94.8572 -338.596 57.7552 -133.092 322.413 -188.593 7.48286 -362.187 -1634.9 PRESSAVG: 1020300 437.543 -5.56977 230.701 -5.56977 779.325 -102.737 199.385 -90.6873 -1287.25 GPRESSAVG: 1020300 426.614 -14.4372 237.16 -12.4855 786.369 -107.209 189.63 -83.649 -1290.11 ENERGY: 1020300 6489.0084 12289.0354 5065.1285 258.4177 -113503.9014 1191.3383 6.9218 0.0000 35281.4123 -52922.6390 309.1138 -88204.0513 -52736.7952 309.7975 -12703.0460 -405.8756 455783.8582 -23.4613 -25.7107 LDB: ============= START OF LOAD BALANCING ============== 23752.2 LDB: TIME 23752.2 LOAD: AVG 1.54355 MAX 1.58369 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2601 LDB: TIME 23752.2 LOAD: AVG 1.54355 MAX 1.58369 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2601 LDB: ============== END OF LOAD BALANCING =============== 23752.2 SMD 1020400 -11.1028 -10.8402 0.67972 0 0 -382.532 PRESSURE: 1020400 -12425.4 169.181 25.229 169.181 -12323 118.684 -12.6948 131.364 -14136.9 GPRESSURE: 1020400 -44.2437 -196.314 60.5121 26.8392 -204.768 40.2326 -114.243 198.803 -1875.56 PRESSAVG: 1020400 536.224 -34.6596 -22.6718 -34.6596 808.159 -81.2406 -57.5844 -69.1509 -1194.26 GPRESSAVG: 1020400 538.157 -41.74 -23.5286 -30.0501 802.652 -86.3289 -53.5023 -59.1346 -1196.11 ENERGY: 1020400 6383.5451 12379.7882 5080.3442 261.1594 -113056.0234 804.2998 6.8602 0.0000 35167.5584 -52972.4681 308.1163 -88140.0265 -52779.6774 309.6991 -12961.8051 -708.1896 456117.5625 50.0424 48.2321 SMD 1020500 -10.7038 -10.919 0.87327 0 0 -396.049 PRESSURE: 1020500 -11699.2 181.842 -165.944 181.842 -11037.8 -85.7456 -210.509 -77.6483 -12816.3 GPRESSURE: 1020500 558.549 -30.9385 -134.564 -64.2151 994.91 -32.2037 -81.4848 -200.082 -645.648 PRESSAVG: 1020500 598.816 -24.3505 134.746 -24.3505 686.557 -16.9503 94.1037 -8.98532 -1338.39 GPRESSAVG: 1020500 595.297 -15.7438 130.386 -37.3677 679.735 -13.2826 108.378 -17.2096 -1334.09 ENERGY: 1020500 6470.9280 12394.3275 5077.8086 254.0592 -113649.2656 1321.1007 6.7087 0.0000 35116.2755 -53008.0574 307.6670 -88124.3330 -52824.9800 309.9214 -11851.0604 302.6035 454222.1217 -17.6735 -19.6860 SMD 1020600 -10.7523 -11.1261 0.438451 0 0 -365.908 PRESSURE: 1020600 -10902.5 37.9544 -16.1818 37.9544 -10941 -143.237 -57.8709 -134.914 -12932.8 GPRESSURE: 1020600 1189.95 188.902 39.7104 25.8649 895.274 23.7671 28.68 -62.1087 -651.272 PRESSAVG: 1020600 508.386 9.11129 39.719 9.11129 676.227 -93.126 -2.38891 -85.9153 -1176.66 GPRESSAVG: 1020600 511.255 20.9858 36.5621 11.2691 683.632 -85.6879 -14.6688 -88.2853 -1174.49 ENERGY: 1020600 6458.0293 12281.1946 5088.4727 245.0099 -113830.9945 1416.5096 6.7253 0.0000 35234.0983 -53100.9547 308.6993 -88335.0530 -52915.4751 309.6644 -11592.0836 477.9823 453317.8046 2.6504 6.7980 SMD 1020700 -10.8774 -11.2908 1.04423 0 0 -408.066 PRESSURE: 1020700 -11992.2 220.106 69.8486 220.106 -11114 -54.6921 19.4729 -39.8776 -13911.3 GPRESSURE: 1020700 192.704 184.805 -16.5044 261.215 374.778 138.644 -47.5144 216.42 -1734.69 PRESSAVG: 1020700 538.366 29.2321 -22.6485 29.2321 678.115 -94.116 -67.4674 -83.1011 -1148.08 GPRESSAVG: 1020700 535.248 23.6969 -24.2146 34.2897 681.286 -95.879 -76.2313 -78.8724 -1142.09 ENERGY: 1020700 6331.1137 12299.1031 5071.0235 248.6396 -113590.2879 1041.4804 10.1229 0.0000 35417.9591 -53170.8457 310.3101 -88588.8048 -52980.6406 309.8040 -12339.1710 -389.0679 454959.5644 22.7995 24.8138 SMD 1020800 -10.5894 -11.0848 1.06025 0 0 -409.248 PRESSURE: 1020800 -11883.2 -61.0123 0.573232 -61.0123 -11581.6 -70.8371 -53.7418 -49.4873 -13389.2 GPRESSURE: 1020800 269.177 -32.2406 132.818 -39.9746 621.515 246.27 -24.4511 200.825 -1293.24 PRESSAVG: 1020800 506.156 -12.2709 52.2224 -12.2709 656.527 3.20025 -3.22328 23.5672 -1169.68 GPRESSAVG: 1020800 517.52 -12.9391 57.0913 -21.1158 653.361 8.99975 3.50615 15.2327 -1174.8 ENERGY: 1020800 6329.2212 12327.0152 5032.5991 254.0058 -113377.7226 960.1214 11.3336 0.0000 35333.7307 -53129.6956 309.5722 -88463.4263 -52943.8639 309.4179 -12284.6553 -134.1815 455195.2789 -2.3314 -1.3056 SMD 1020900 -10.992 -11.3863 1.33883 0 0 -428.674 PRESSURE: 1020900 -11775.4 217.321 268.65 217.321 -11908.2 -122.966 229.036 -108.909 -12857.8 GPRESSURE: 1020900 623.603 66.6701 361.444 184.703 580.577 -46.157 130.829 -113.856 -628.223 PRESSAVG: 1020900 559.489 60.313 124.924 60.313 519.323 -66.9434 79.835 -50.3908 -1082.2 GPRESSAVG: 1020900 548.646 64.8518 120.246 58.6622 530.27 -75.6239 74.3607 -33.2144 -1087.08 ENERGY: 1020900 6493.0040 12259.3637 5043.3246 269.4807 -113596.4355 1254.5649 6.7206 0.0000 35180.2119 -53089.7650 308.2271 -88269.9769 -52909.8071 309.3369 -12180.4745 191.9856 454472.6234 -1.1282 -2.7223 SMD 1021000 -10.7285 -11.0569 0.975302 0 0 -403.486 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1021000 -10928.8 79.4455 -183.613 79.4455 -11660.4 173.346 -224.175 188.516 -12810.7 GPRESSURE: 1021000 1305.56 115.606 -1.25686 -7.39312 669.124 212.437 -152.584 74.3063 -667.545 PRESSAVG: 1021000 490.305 49.809 39.0918 49.809 540.468 10.0178 3.06434 25.6512 -1094.77 GPRESSAVG: 1021000 498.394 42.4734 45.2057 60.7816 529.338 1.71014 -7.37829 12.9215 -1092.78 TIMING: 1021000 CPU: 23724.1, 0.0233098/step Wall: 23724.1, 0.0233098/step, 32.2388 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1021000 6364.0421 12167.0956 5038.9975 243.6984 -113606.8616 1266.5482 9.7479 0.0000 35359.4288 -53157.3032 309.7973 -88516.7320 -52975.8495 309.8215 -11799.9519 435.7123 453588.7718 -21.3322 -21.6825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1021000 WRITING COORDINATES TO DCD FILE AT STEP 1021000 WRITING COORDINATES TO RESTART FILE AT STEP 1021000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1021000 FINISHED WRITING RESTART VELOCITIES SMD 1021100 -11.049 -11.3079 0.897923 0 0 -398.179 PRESSURE: 1021100 -12302.3 -11.651 -188.653 -11.651 -12239.4 51.7106 -234.375 69.198 -13047.4 GPRESSURE: 1021100 284.654 -136.314 151.375 56.5731 152.61 91.0824 36.8479 11.8681 -998.669 PRESSAVG: 1021100 581.453 -49.9344 19.0046 -49.9344 498.934 19.4886 -21.473 34.0288 -1102.84 GPRESSAVG: 1021100 587.421 -44.0849 18.1027 -42.0091 495.794 22.0084 -6.63882 28.7877 -1102.02 ENERGY: 1021100 6377.9835 12294.7583 5052.2302 229.2141 -113455.0107 1124.0739 9.2139 0.0000 35204.0848 -53163.4521 308.4363 -88367.5369 -52974.0498 309.5363 -12529.7057 -187.1348 454099.8660 -7.4836 -6.2685 SMD 1021200 -11.1686 -11.0719 0.870991 0 0 -396.377 PRESSURE: 1021200 -11780.1 117.956 -340.692 117.956 -11705.9 -16.2499 -380.414 -9.26792 -13512.1 GPRESSURE: 1021200 732.582 32.4979 64.5831 20.6127 531.973 -103.752 -107.917 -27.1744 -1341.16 PRESSAVG: 1021200 588.836 74.7687 -46.3037 74.7687 568.762 49.4825 -89.3048 61.2414 -1173.43 GPRESSAVG: 1021200 587.186 70.0438 -37.5317 67.8263 566.891 54.4989 -98.2821 62.7489 -1173.23 ENERGY: 1021200 6496.6341 12200.8595 5011.9618 240.4626 -113459.0540 1299.4344 5.6361 0.0000 35062.4061 -53141.6594 307.1950 -88204.0655 -52953.1619 308.5371 -12332.6697 -25.5363 453738.9819 -5.2766 -6.3858 SMD 1021300 -10.8357 -11.0554 1.26511 0 0 -423.83 PRESSURE: 1021300 -11817.8 32.3781 -67.8182 32.3781 -11100.7 -228.268 -102.115 -220.001 -13360.7 GPRESSURE: 1021300 455.708 -29.4116 -10.9594 69.5612 708.636 -74.7085 -21.529 -159.472 -1307.07 PRESSAVG: 1021300 606.183 92.1944 33.0625 92.1944 537.895 95.0114 -1.01336 100.049 -1180.29 GPRESSAVG: 1021300 602.479 91.8638 20.3691 83.6273 540.917 95.1935 0.707488 101.581 -1186.7 ENERGY: 1021300 6434.5367 12315.1314 5040.7135 248.5847 -113384.4657 1166.2217 5.4912 0.0000 35091.2729 -53082.5137 307.4479 -88173.7866 -52893.2994 308.5533 -12093.0929 -47.5742 454378.8761 -12.0709 -14.4340 SMD 1021400 -10.8873 -11.3724 1.37071 0 0 -431.236 PRESSURE: 1021400 -11584.3 143.284 192.922 143.284 -11157.4 -52.2654 171.326 -49.4132 -13050.7 GPRESSURE: 1021400 806.441 142.586 105.313 152.467 820.47 157.79 -55.5389 -146.661 -844.057 PRESSAVG: 1021400 560.17 -9.79201 -27.785 -9.79201 597.279 13.0048 -53.7387 20.1517 -1153.83 GPRESSAVG: 1021400 555.92 -13.4327 -28.6474 -0.737787 592.934 9.90486 -54.2866 16.5309 -1144.83 ENERGY: 1021400 6361.2307 12367.0060 5048.6389 226.1324 -113214.7817 1111.9070 3.8328 0.0000 35117.3710 -52978.6629 307.6766 -88096.0339 -52788.0873 309.5134 -11930.7800 260.9511 456127.4107 1.2079 1.3420 SMD 1021500 -10.7856 -11.4206 1.2861 0 0 -425.427 PRESSURE: 1021500 -11664.2 105.633 85.9143 105.633 -11897.9 -195.167 62.3192 -204.795 -13327.3 GPRESSURE: 1021500 338.951 231.708 2.76009 100.436 351.226 -190.875 -24.5559 -147.613 -1235.39 PRESSAVG: 1021500 575.442 44.173 -6.02439 44.173 502.11 -42.3487 -34.0487 -43.284 -1107.77 GPRESSAVG: 1021500 564.551 56.7097 -10.0142 31.2327 510.484 -37.3726 -32.3698 -40.5928 -1107.35 ENERGY: 1021500 6419.6409 12145.9721 5068.5382 245.4813 -113446.7588 1286.0242 4.7337 0.0000 35328.0156 -52948.3527 309.5221 -88276.3684 -52765.3631 309.5463 -12296.4465 -181.7365 455178.7721 -10.0713 -10.7713 SMD 1021600 -11.1993 -11.2462 1.80846 0 0 -461.79 PRESSURE: 1021600 -11465.1 276.98 400.231 276.98 -11195 138.121 366.838 141.969 -13004.8 GPRESSURE: 1021600 761.243 25.7173 30.6977 -17.4944 1091.3 128.005 27.2231 27.2626 -826.718 PRESSAVG: 1021600 595.485 26.1793 27.4882 26.1793 583.238 38.6641 -0.870233 33.5487 -1165.01 GPRESSAVG: 1021600 599.552 20.0912 37.0671 47.2701 580.308 33.6471 12.0915 37.7166 -1162.8 ENERGY: 1021600 6310.6782 12230.2522 5036.7998 257.0788 -113512.8935 1286.7447 4.6765 0.0000 35494.8747 -52891.7887 310.9840 -88386.6634 -52700.9216 309.9597 -11888.2966 341.9421 454738.3308 4.5723 5.6872 SMD 1021700 -11.0453 -11.1908 1.59353 0 0 -446.925 PRESSURE: 1021700 -11760.4 200.976 387.889 200.976 -11623.2 72.6545 364.473 77.5124 -13161.7 GPRESSURE: 1021700 402.753 91.7332 282.196 58.194 569.282 -77.2122 42.0902 106.399 -973.755 PRESSAVG: 1021700 698.519 103.913 160.14 103.913 569.928 27.2801 131.843 31.8386 -1258.96 GPRESSAVG: 1021700 702.275 102.474 166.734 95.6435 571.62 27.4892 120.37 22.6491 -1257.46 ENERGY: 1021700 6346.5070 12244.0569 5026.2208 267.0362 -113432.9546 1172.1983 2.9568 0.0000 35431.3842 -52942.5945 310.4278 -88373.9787 -52755.2781 310.6910 -12181.7477 -0.5735 455658.9785 3.1627 5.4768 SMD 1021800 -10.943 -11.21 1.6205 0 0 -448.869 PRESSURE: 1021800 -11687 128.826 286.59 128.826 -11988.8 125.425 258.749 128.997 -13660.8 GPRESSURE: 1021800 654.352 73.6426 -41.1204 31.3237 541.53 78.5527 209.125 273.265 -1456.74 PRESSAVG: 1021800 597.874 105.736 33.6426 105.736 604.113 57.9163 13.0511 58.945 -1310.93 GPRESSAVG: 1021800 603.027 100.694 21.5245 103.301 607.437 64.3217 6.30434 68.793 -1318.38 ENERGY: 1021800 6406.1214 12403.1062 5053.9151 246.0692 -113599.0694 1233.8708 3.5864 0.0000 35254.0883 -52998.3120 308.8744 -88252.4003 -52818.7106 310.2081 -12445.5281 -86.9527 454624.4785 -36.3131 -35.9728 SMD 1021900 -11.1964 -11.031 1.79278 0 0 -460.908 PRESSURE: 1021900 -11413 329.115 313.858 329.115 -11367.2 -157.956 277.598 -153.316 -13564.3 GPRESSURE: 1021900 1059.7 311.309 114.863 360.005 1212.91 19.8935 59.8737 -8.38351 -1085.99 PRESSAVG: 1021900 683.825 151.392 114.303 151.392 600.5 50.8852 80.3785 54.9149 -1298.99 GPRESSAVG: 1021900 678.385 168.533 124.545 157.305 600.863 56.7274 86.5769 63.0685 -1302.41 ENERGY: 1021900 6474.3240 12199.3570 5062.2283 238.2229 -113676.5698 1393.6661 5.8095 0.0000 35215.9954 -53086.9668 308.5406 -88302.9622 -52904.9485 310.2345 -12114.7912 395.5389 453831.9393 -4.8881 -7.7199 SMD 1022000 -10.8371 -11.3073 1.57312 0 0 -445.716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1022000 -11734.2 223.195 0.186627 223.195 -12052.7 106.987 -40.429 108.558 -14523.5 GPRESSURE: 1022000 290.566 160.107 7.79872 157.934 45.4337 11.5714 -2.57499 138.675 -2039.11 PRESSAVG: 1022000 692.026 165.147 16.7468 165.147 661.093 -52.9583 -24.3263 -52.1482 -1329.87 GPRESSAVG: 1022000 683.033 147.815 13.0662 168.325 659.713 -63.9352 -13.0156 -57.1121 -1322.82 TIMING: 1022000 CPU: 23747.5, 0.0233931/step Wall: 23747.5, 0.0233931/step, 32.3474 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1022000 6503.3698 12306.5932 5008.0109 270.3671 -113470.8292 1084.4797 7.1377 0.0000 35300.9306 -52989.9403 309.2848 -88290.8709 -52799.6034 310.1179 -12770.1278 -567.7041 454063.2039 7.7494 6.6435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1022000 WRITING COORDINATES TO DCD FILE AT STEP 1022000 WRITING COORDINATES TO RESTART FILE AT STEP 1022000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1022000 FINISHED WRITING RESTART VELOCITIES SMD 1022100 -11.0855 -11.0229 1.85934 0 0 -465.672 PRESSURE: 1022100 -10782 337.51 19.8159 337.51 -11157.4 -285.805 -18.9272 -295.355 -13338.2 GPRESSURE: 1022100 1203.39 276.237 8.13821 247.629 1237.07 -164.267 -75.1453 -103.512 -970.503 PRESSAVG: 1022100 660.062 160.658 97.9543 160.658 657.531 -1.22963 61.3948 -5.76032 -1401.62 GPRESSAVG: 1022100 676.132 169.561 98.1503 152.761 643.839 -4.74374 59.3336 -9.33498 -1397.53 ENERGY: 1022100 6400.3658 12247.1017 5009.9308 270.4170 -113348.1908 1189.1751 6.9887 0.0000 35345.4159 -52878.7957 309.6746 -88224.2116 -52694.5962 309.9903 -11759.2048 489.9870 453469.9287 -28.0099 -25.8545 SMD 1022200 -10.8745 -11.299 1.64894 0 0 -451.123 PRESSURE: 1022200 -11531.7 45.1805 291.999 45.1805 -11737.1 -147.384 264.701 -151.872 -13978.9 GPRESSURE: 1022200 222.799 74.0385 192.664 62.416 534.802 115.916 394.595 58.9126 -1644.59 PRESSAVG: 1022200 762.008 89.4685 185.7 89.4685 526.417 -117.398 151.206 -124.655 -1346.57 GPRESSAVG: 1022200 746.598 80.2164 183.88 92.1443 545.108 -120.293 142.713 -126.364 -1348.56 ENERGY: 1022200 6438.7023 12348.7461 5044.7438 257.8461 -113071.0382 828.9875 3.9778 0.0000 35228.1471 -52919.8875 308.6471 -88148.0345 -52729.7995 310.4434 -12415.9112 -295.6620 453831.1328 -19.3813 -18.9517 SMD 1022300 -11.1317 -11.3288 1.76457 0 0 -459.227 PRESSURE: 1022300 -11690.7 -241.756 242.57 -241.756 -11167.2 -24.8182 227.068 -42.5035 -13822.6 GPRESSURE: 1022300 413.13 -40.1053 285.296 -91.6063 818.487 -160.542 83.0499 -101.494 -1552.71 PRESSAVG: 1022300 659.551 -6.88938 108.762 -6.88938 564.841 -114.456 91.4175 -133.16 -1327.12 GPRESSAVG: 1022300 673.723 14.4496 117.226 -6.32228 553.86 -101.783 90.2363 -142.747 -1329.9 ENERGY: 1022300 6382.2401 12019.7932 5046.6337 228.7343 -113077.0373 891.3880 3.6460 0.0000 35411.6340 -53092.9680 310.2547 -88504.6019 -52906.7077 308.8549 -12226.7898 -107.0304 453124.5572 -34.2410 -34.1043 SMD 1022400 -10.9613 -11.605 1.75239 0 0 -458.449 PRESSURE: 1022400 -11341.6 2.76377 -134.949 2.76377 -11589.1 -53.2868 -141.581 -81.2531 -13496.6 GPRESSURE: 1022400 854.297 -122.765 19.0001 0.338618 554.539 -91.3 -46.1736 -66.4141 -1209.56 PRESSAVG: 1022400 637.114 80.9724 192.518 80.9724 653.87 -42.67 178.093 -62.5272 -1303.64 GPRESSAVG: 1022400 638.633 66.9713 195.173 78.5668 658.641 -52.8451 173.963 -48.8287 -1307.75 ENERGY: 1022400 6381.8635 12263.5749 4992.3202 245.4431 -113021.3913 909.2873 3.9800 0.0000 35063.5265 -53161.3957 307.2048 -88224.9222 -52976.6725 308.5506 -12142.4294 66.4265 453704.4023 -4.2177 -3.4910 SMD 1022500 -11.3724 -11.4928 2.0806 0 0 -481.323 PRESSURE: 1022500 -11987.9 76.6671 220.042 76.6671 -12134.3 90.8565 203.759 73.3425 -14211.6 GPRESSURE: 1022500 184.551 -120.247 361.214 -50.7991 -53.0619 2.72523 105.484 74.0674 -1682.48 PRESSAVG: 1022500 651.182 -2.58413 60.7543 -2.58413 614.756 38.018 42.7685 18.1907 -1268.72 GPRESSAVG: 1022500 643.476 -14.3942 45.4102 -6.51108 611.104 39.641 58.5507 4.75894 -1255.41 ENERGY: 1022500 6531.3413 12201.3862 4969.5228 230.9905 -113237.7881 959.1210 3.1078 0.0000 35171.9473 -53170.3713 308.1547 -88342.3186 -52984.6632 309.1818 -12777.9117 -516.9960 453631.0204 -0.9257 -0.2760 SMD 1022600 -11.3312 -11.4526 1.71767 0 0 -456.176 PRESSURE: 1022600 -11444.3 5.19959 -93.6311 5.19959 -11349.2 173.883 -117.104 169.131 -12803.4 GPRESSURE: 1022600 579.123 131.644 -49.3354 111.487 650.171 128.263 80.6885 -53.4237 -749.001 PRESSAVG: 1022600 651.88 106.819 161.343 106.819 587.488 -42.2615 140.419 -56.8104 -1247.41 GPRESSAVG: 1022600 655.421 115.907 161.572 109.75 592.99 -39.7625 128.179 -47.8699 -1260.21 ENERGY: 1022600 6338.3477 12361.8162 4947.1671 260.1935 -112989.6053 817.9897 3.5997 0.0000 35081.4875 -53179.0040 307.3622 -88260.4914 -52991.1955 308.8700 -11865.6423 160.0976 454356.7043 -2.6794 -3.9340 SMD 1022700 -11.0461 -11.4666 1.90939 0 0 -469.566 PRESSURE: 1022700 -11880.5 -117.997 -122.184 -117.997 -11824.2 82.9855 -145.152 82.4707 -13687.5 GPRESSURE: 1022700 431.171 -133.863 41.2082 63.083 375.38 111.958 -2.05826 11.671 -1411.34 PRESSAVG: 1022700 639.315 102.139 80.7775 102.139 623.757 85.9609 59.8843 81.3832 -1237.06 GPRESSAVG: 1022700 647.911 106.929 93.5234 97.6558 619.272 80.5447 58.2979 72.8262 -1239.08 ENERGY: 1022700 6434.0559 12236.9677 4953.3356 255.4792 -113447.4664 1121.2364 4.9945 0.0000 35149.6005 -53291.7967 307.9589 -88441.3972 -53106.8266 309.5041 -12464.0409 -201.5949 453443.5300 8.6703 9.3689 SMD 1022800 -11.1708 -11.3477 1.60424 0 0 -448.434 PRESSURE: 1022800 -11449.7 293.092 176.888 293.092 -11475.4 113.235 153.03 100.573 -13507.4 GPRESSURE: 1022800 896.416 125.845 172.088 119.302 772.138 136.616 -133.51 157.344 -1130.82 PRESSAVG: 1022800 597.821 40.401 -20.5226 40.401 598.065 -0.689067 -44.1768 -7.29235 -1162.15 GPRESSAVG: 1022800 588.536 33.8698 -32.1816 43.9419 604.156 9.98923 -36.2934 3.02244 -1164.74 ENERGY: 1022800 6517.2403 12107.3345 5001.9935 240.0505 -113420.5822 1156.2539 5.1146 0.0000 35131.3504 -53261.2445 307.7990 -88392.5950 -53086.1864 308.6191 -12144.1456 179.2447 454615.0929 11.2456 9.3174 SMD 1022900 -11.099 -11.4773 1.45897 0 0 -438.411 PRESSURE: 1022900 -11821.9 357.006 -196.986 357.006 -11761.5 -241.078 -221.737 -261.218 -13778.9 GPRESSURE: 1022900 621.05 87.3046 -98.1393 99.2594 341.599 31.9499 -141.627 -144.238 -1682.3 PRESSAVG: 1022900 670.307 88.2488 20.2573 88.2488 583.678 -8.30822 -4.82854 -26.2372 -1214.44 GPRESSAVG: 1022900 669.782 91.6953 23.3414 91.8468 575.821 -10.8484 0.688381 -33.9159 -1207.07 ENERGY: 1022900 6487.3808 12080.2195 4954.2656 255.4099 -113256.2527 1045.5559 3.9153 0.0000 35164.4077 -53265.0981 308.0887 -88429.5058 -53081.7056 308.0455 -12454.1063 -239.8820 456615.9375 13.1800 12.8429 SMD 1023000 -11.0685 -11.3356 1.26738 0 0 -425.168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1023000 -11219 322.172 -225.593 322.172 -11084.3 -292.589 -249.261 -308.618 -13332.4 GPRESSURE: 1023000 760.907 99.2843 -70.0196 163.048 671.732 -104.049 -94.0853 -189.605 -1224.6 PRESSAVG: 1023000 639.891 90.2712 60.7247 90.2712 537.676 -64.4539 32.5882 -82.6068 -1196.98 GPRESSAVG: 1023000 638.359 85.3749 71.8972 77.5058 539.926 -69.9811 31.9409 -82.1672 -1200.92 TIMING: 1023000 CPU: 23770.8, 0.0232677/step Wall: 23770.8, 0.0232677/step, 32.1676 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1023000 6319.8897 12276.5970 5006.3512 256.5725 -113496.0445 1328.1840 3.7601 0.0000 35017.5781 -53287.1120 306.8022 -88304.6901 -53103.0802 308.4705 -11878.5480 69.3469 455645.6329 -6.4703 -7.5435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1023000 WRITING COORDINATES TO DCD FILE AT STEP 1023000 WRITING COORDINATES TO RESTART FILE AT STEP 1023000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1023000 FINISHED WRITING RESTART VELOCITIES SMD 1023100 -10.971 -11.2817 1.64247 0 0 -451.299 PRESSURE: 1023100 -11394.3 155.473 85.2919 155.473 -11002.7 -446.802 61.3107 -453.909 -13288.8 GPRESSURE: 1023100 801.829 141.319 178.306 174.89 954.537 -3.74944 134.916 -228.679 -1065.59 PRESSAVG: 1023100 539.313 61.7246 29.7544 61.7246 611.902 -115.705 5.64123 -128.373 -1230.56 GPRESSAVG: 1023100 538.505 65.2175 23.985 71.3154 614.494 -112.876 1.74311 -122.802 -1226.24 ENERGY: 1023100 6397.1276 12171.6216 4994.0485 235.3947 -113331.0700 1313.7602 4.4129 0.0000 35041.0343 -53173.6700 307.0077 -88214.7043 -52991.5712 308.4945 -11895.2673 230.2571 455587.0093 -26.4467 -24.4125 SMD 1023200 -10.5888 -10.6408 1.18522 0 0 -419.599 PRESSURE: 1023200 -12325.6 496.443 -713.646 496.443 -11952.4 -263.72 -740.303 -272.223 -13627.3 GPRESSURE: 1023200 102.852 276.766 -433.218 366.332 244.789 -111.982 -282.314 52.4728 -1404.44 PRESSAVG: 1023200 516.168 121.149 -64.2983 121.149 560.572 -103.576 -92.769 -110.26 -1095.85 GPRESSAVG: 1023200 523.871 124.753 -64.5871 133.325 559.245 -93.1659 -87.7791 -116.173 -1095.21 ENERGY: 1023200 6419.5513 12183.1514 5008.8051 239.2845 -113345.7888 1133.9138 6.4252 0.0000 35213.3444 -53141.3130 308.5174 -88354.6574 -52954.9151 308.3304 -12635.0977 -352.2663 455596.7620 -6.3704 -4.0328 SMD 1023300 -10.6858 -10.9271 1.28126 0 0 -426.341 PRESSURE: 1023300 -10833.9 183.567 -351.938 183.567 -11297.9 -351.313 -392.618 -350.203 -12851.3 GPRESSURE: 1023300 1272.62 -65.2049 -208.026 124.965 789.25 2.52213 -132.284 -53.9241 -721.563 PRESSAVG: 1023300 571.495 193.53 -130.921 193.53 516.605 -45.1171 -164.203 -48.7437 -1160.73 GPRESSAVG: 1023300 569.433 191.161 -131.211 181.969 515.45 -41.1045 -171.21 -42.2326 -1154.34 ENERGY: 1023300 6398.2953 12216.9099 4991.2204 236.0490 -113245.7966 1245.6516 9.6828 0.0000 35050.9300 -53097.0575 307.0944 -88147.9875 -52912.0267 308.8014 -11661.0340 446.7678 454519.3307 -24.2086 -23.1513 SMD 1023400 -11.101 -11.2389 1.29548 0 0 -427.398 PRESSURE: 1023400 -11559.9 262.665 151.787 262.665 -12498.9 -470.345 120.253 -458.789 -13724.8 GPRESSURE: 1023400 516.942 26.7103 94.0303 287.579 7.25222 -249.456 -34.6953 -170.302 -1538.31 PRESSAVG: 1023400 620.398 173.58 -33.745 173.58 432.505 -136.65 -70.9737 -130.016 -1035.4 GPRESSAVG: 1023400 619.991 163.404 -40.2763 167.947 441.392 -147.56 -64.4766 -132.117 -1039.83 ENERGY: 1023400 6406.9470 12091.5662 4966.2183 248.0212 -113307.9675 1163.4102 8.0623 0.0000 35234.7456 -53188.9968 308.7049 -88423.7423 -53001.4359 308.4000 -12594.5347 -338.0384 455131.8817 5.8349 7.1836 SMD 1023500 -10.8703 -10.9009 1.62705 0 0 -450.505 PRESSURE: 1023500 -11732.5 -80.3676 204.881 -80.3676 -12676.5 -178.455 174.921 -174.31 -13996.7 GPRESSURE: 1023500 552.984 -29.0001 -29.443 66.2982 -2.83388 -191.84 65.4055 -12.2179 -1751.34 PRESSAVG: 1023500 725.943 93.6593 -17.5548 93.6593 544.44 -93.3373 -48.2902 -85.3161 -1193 GPRESSAVG: 1023500 724.289 103.512 -14.1051 96.1867 543.394 -98.8753 -53.4354 -86.712 -1194.64 ENERGY: 1023500 6337.7610 12066.2545 5015.3275 253.4353 -113158.1360 972.8810 6.2292 0.0000 35265.2837 -53240.9639 308.9725 -88506.2476 -53051.0102 308.1647 -12801.8689 -400.3971 455708.9812 25.7934 24.3494 SMD 1023600 -11.1814 -10.7234 1.77657 0 0 -460.963 PRESSURE: 1023600 -11148.1 341.766 -287.391 341.766 -11996 -211.859 -306.717 -211.484 -13424.7 GPRESSURE: 1023600 1095.78 215.239 -303.89 159.872 698.074 -49.7168 -230.174 -109.224 -1181.58 PRESSAVG: 1023600 640.723 85.3891 -9.85003 85.3891 596.222 -36.8457 -32.6872 -37.4933 -1226.83 GPRESSAVG: 1023600 646.111 90.6214 -11.486 88.5938 589.449 -39.4426 -24.0793 -33.9973 -1234.77 ENERGY: 1023600 6321.3930 12244.3624 5035.8043 250.8811 -113708.2645 1377.8118 3.3516 0.0000 35226.7840 -53247.8762 308.6352 -88474.6602 -53060.6158 308.6263 -12189.6201 204.0922 454633.5042 3.3725 0.2648 SMD 1023700 -10.814 -10.8769 1.36301 0 0 -432.299 PRESSURE: 1023700 -11425.6 153.399 64.8134 153.399 -11096 -213.528 40.4973 -208.525 -13213.5 GPRESSURE: 1023700 660.536 -4.13398 -47.2042 55.8132 1017.49 -12.7055 -116.154 -98.6535 -1029.38 PRESSAVG: 1023700 656.277 91.7732 34.6855 91.7732 642.573 -21.409 12.9379 -23.7693 -1240.04 GPRESSAVG: 1023700 649.032 76.6743 33.6742 98.5621 636.398 -12.9849 9.5479 -23.4413 -1229.93 ENERGY: 1023700 6293.9891 12219.3122 4975.3881 236.8833 -113313.1914 1205.1804 2.8552 0.0000 35292.5755 -53087.0077 309.2116 -88379.5832 -52896.4741 309.0928 -11911.6854 216.2164 455967.6559 19.6020 18.5006 SMD 1023800 -10.9034 -11.0582 1.5151 0 0 -442.935 PRESSURE: 1023800 -11286 445.98 196.941 445.98 -11889.2 -169.878 166.238 -170.14 -13420.3 GPRESSURE: 1023800 697.313 230.882 139.98 257.806 309.502 -72.2066 51.4099 -286.659 -1414.93 PRESSAVG: 1023800 449.032 94.927 52.4051 94.927 664.855 -47.7486 24.3837 -42.4504 -1172.49 GPRESSAVG: 1023800 458.412 106.235 56.5674 78.7614 668.566 -43.1111 27.885 -48.8948 -1182.68 ENERGY: 1023800 6325.1140 12277.3277 5069.9222 233.2806 -113239.1224 998.5643 4.3472 0.0000 35231.3453 -53099.2211 308.6751 -88330.5665 -52906.7119 308.7161 -12198.5048 -136.0390 456067.3072 -19.5326 -18.5689 SMD 1023900 -10.9938 -10.8777 1.35081 0 0 -431.591 PRESSURE: 1023900 -11826.4 298.231 240.638 298.231 -12093.5 -359.158 218.199 -369.007 -13725.5 GPRESSURE: 1023900 353.053 444.723 279.237 102.887 -185.125 -248.204 324.29 -189.247 -1737.22 PRESSAVG: 1023900 626.618 52.0163 130.423 52.0163 509.862 -94.7967 100.417 -102.639 -1176.31 GPRESSAVG: 1023900 624.448 57.7154 131.276 53.3729 504.855 -90.1477 89.2633 -97.0258 -1167.4 ENERGY: 1023900 6367.3183 12237.8038 5014.8907 234.0926 -113226.4295 965.8345 3.6658 0.0000 35345.9012 -53056.9225 309.6788 -88402.8238 -52864.8012 308.7641 -12548.4667 -523.0979 457080.7539 -13.2774 -12.7003 SMD 1024000 -11.5727 -11.0748 1.03751 0 0 -409.892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1024000 -12076.6 388.673 87.4338 388.673 -11915.8 -171.414 79.8195 -174.16 -13235.6 GPRESSURE: 1024000 401.781 401.77 119.893 287.375 338.439 -141.964 -88.6773 -83.1575 -1172.83 PRESSAVG: 1024000 638.033 88.9245 94.9663 88.9245 547.826 -62.4195 81.5404 -73.0569 -1143.75 GPRESSAVG: 1024000 638.437 99.3422 92.5956 91.1629 559.528 -71.9955 89.3063 -66.87 -1144.79 TIMING: 1024000 CPU: 23794, 0.0231737/step Wall: 23794, 0.0231737/step, 32.0312 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1024000 6441.7107 12224.8191 5050.4761 245.4928 -113427.7995 1190.6040 2.4795 0.0000 35097.9436 -53174.2736 307.5064 -88272.2173 -52989.9248 309.1703 -12409.3471 -144.2016 456272.0331 14.0367 17.7238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1024000 WRITING COORDINATES TO DCD FILE AT STEP 1024000 WRITING COORDINATES TO RESTART FILE AT STEP 1024000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1024000 FINISHED WRITING RESTART VELOCITIES SMD 1024100 -10.885 -11.3334 1.65811 0 0 -453.08 PRESSURE: 1024100 -11974.3 332.919 572.213 332.919 -11193.4 434.355 571.75 412.321 -12677.4 GPRESSURE: 1024100 735.559 172.398 198.666 304.303 1224.41 296.175 218.068 212.945 -591.181 PRESSAVG: 1024100 576.695 160.837 194.188 160.837 501.314 -9.17936 188.876 -18.1561 -1137.13 GPRESSAVG: 1024100 571.697 143.772 197.322 170.269 506.119 -7.59017 186.389 -31.2809 -1135.37 ENERGY: 1024100 6453.8465 12204.0495 5019.3776 240.2300 -113416.9676 1252.6479 3.7221 0.0000 34999.6756 -53243.4184 306.6454 -88243.0940 -53060.4748 308.6273 -11948.3690 456.2628 454723.1732 -19.7055 -19.1835 SMD 1024200 -11.0019 -11.2327 1.503 0 0 -442.373 PRESSURE: 1024200 -12147.1 376.703 209.529 376.703 -11355 24.8587 190.811 19.0467 -13463.3 GPRESSURE: 1024200 420.464 187.072 152.581 132.358 781.578 119.632 38.721 -110.676 -1481.38 PRESSAVG: 1024200 493.84 173.281 106.511 173.281 692.803 1.13396 90.9827 -8.8538 -1200.17 GPRESSAVG: 1024200 493.538 170.529 104.584 166.365 682.284 4.65313 90.5777 -2.91092 -1203.74 ENERGY: 1024200 6413.4618 12230.8969 5039.2715 258.8700 -113423.8974 1122.1330 4.6869 0.0000 35063.9563 -53290.6210 307.2086 -88354.5773 -53104.7629 308.0903 -12321.7688 -93.1117 454563.7638 -4.5076 -9.3067 LDB: ============= START OF LOAD BALANCING ============== 23843 LDB: ============== END OF LOAD BALANCING =============== 23843 SMD 1024300 -11.1029 -11.0061 1.12082 0 0 -415.888 PRESSURE: 1024300 -11895.2 109.08 308.232 109.08 -11786.8 140.896 277.789 131.212 -13232.7 GPRESSURE: 1024300 478.287 129.054 405.608 129.6 411.001 56.1418 124.667 -41.4746 -1018.44 PRESSAVG: 1024300 641.809 49.4344 159.834 49.4344 519.021 56.4344 134.159 49.8807 -1116.77 GPRESSAVG: 1024300 641.336 64.9655 164.624 44.8535 532.04 48.0142 133.986 56.1582 -1123.49 ENERGY: 1024300 6355.0357 12160.2052 5020.1666 265.2782 -113307.5893 1132.7760 6.0336 0.0000 35146.2494 -53221.8446 307.9296 -88368.0940 -53035.4092 308.0974 -12304.8895 -43.0518 454648.3803 14.6874 16.6270 LDB: ============= START OF LOAD BALANCING ============== 23845.3 LDB: TIME 23845.3 LOAD: AVG 1.53982 MAX 1.57777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25766 LDB: TIME 23845.3 LOAD: AVG 1.53982 MAX 1.57777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25766 LDB: ============== END OF LOAD BALANCING =============== 23845.3 SMD 1024400 -11.6227 -10.759 1.12882 0 0 -416.514 PRESSURE: 1024400 -11269.5 77.411 262.6 77.411 -11462 310.361 229.778 307.908 -12623.8 GPRESSURE: 1024400 735.369 68.2048 50.48 8.30598 948.159 115.699 33.8437 198.833 -554.896 PRESSAVG: 1024400 606.127 103.74 182.044 103.74 481.037 12.1009 151.994 7.0681 -1145.83 GPRESSAVG: 1024400 601.776 93.2755 184.567 118.569 474.012 20.9199 141.54 5.22907 -1139.95 ENERGY: 1024400 6343.4050 12394.9335 5050.4857 243.8073 -113844.2891 1356.5048 4.5867 0.0000 35238.6450 -53211.9212 308.7391 -88450.5661 -53021.6160 308.9611 -11785.0740 376.2108 454996.1314 -19.5547 -21.3865 SMD 1024500 -11.4507 -10.8118 0.761008 0 0 -391.028 PRESSURE: 1024500 -11843.4 54.3275 198.845 54.3275 -12157.8 -113.924 165.223 -102.958 -13488.3 GPRESSURE: 1024500 72.4466 -16.8766 94.5928 -56.3599 100.368 -67.9869 287.285 -20.6361 -1216.77 PRESSAVG: 1024500 563.654 136.916 221.955 136.916 459.651 -46.9991 188.933 -41.9823 -990.503 GPRESSAVG: 1024500 557.459 136.567 209.205 134.062 461.84 -54.6338 200.298 -37.5117 -991.457 ENERGY: 1024500 6431.2222 12171.0051 5139.4281 241.2041 -113642.6472 1121.6359 4.0833 0.0000 35264.6931 -53269.3754 308.9673 -88534.0685 -53077.5884 308.5078 -12496.4880 -347.9838 456117.9214 10.9340 9.2803 SMD 1024600 -11.5356 -11.2505 1.48991 0 0 -441.741 PRESSURE: 1024600 -11845.5 67.2686 171.82 67.2686 -12395.1 -491.511 138.738 -482.882 -13367.5 GPRESSURE: 1024600 497.867 -61.0086 332.646 85.9504 15.6019 -366.165 47.4139 -411.926 -1281.16 PRESSAVG: 1024600 585.17 187.643 138.289 187.643 543.961 -8.77874 105.715 1.39396 -1072.34 GPRESSAVG: 1024600 598.222 188.289 144.354 181.666 547.462 -5.46345 102.809 -2.18839 -1066.43 ENERGY: 1024600 6431.0222 12178.2183 5055.2329 237.4764 -113673.5708 1265.5116 4.4992 0.0000 35185.4629 -53316.1472 308.2731 -88501.6101 -53129.0798 308.5451 -12536.0481 -255.8954 455731.7052 18.9317 26.4191 SMD 1024700 -11.3076 -11.3807 1.33775 0 0 -431.239 PRESSURE: 1024700 -11353.1 -147.009 -60.9667 -147.009 -11674.3 -261.301 -94.0954 -260.711 -12990.9 GPRESSURE: 1024700 850.335 -45.3091 -77.2963 215.59 793.504 -112.785 10.6909 -39.035 -821.447 PRESSAVG: 1024700 645.086 30.3524 118.775 30.3524 485.154 -91.2888 85.8394 -83.5911 -1146 GPRESSAVG: 1024700 638.401 26.7114 120.886 31.0185 479.343 -92.5437 87.4445 -86.0339 -1149.82 ENERGY: 1024700 6369.4210 12176.5654 5022.9638 237.0874 -113650.9877 1241.1377 5.5418 0.0000 35221.7153 -53376.5553 308.5908 -88598.2705 -53189.2680 308.1551 -12006.1252 274.1306 454725.4726 -5.2535 -10.6934 SMD 1024800 -11.2151 -11.3038 1.48019 0 0 -441.205 PRESSURE: 1024800 -11919.6 188.535 -52.9225 188.535 -11766.8 404.254 -78.3345 406.538 -13120.4 GPRESSURE: 1024800 297.872 182.177 -168.134 175.531 752.368 149.454 -75.286 215.779 -1106.81 PRESSAVG: 1024800 504.645 159.847 89.5021 159.847 608.261 97.8701 66.3211 95.6146 -1100.54 GPRESSAVG: 1024800 506.744 169.571 82.3208 151.761 608.811 99.733 74.0539 81.1213 -1107.13 ENERGY: 1024800 6399.4169 12107.3879 5085.1653 232.7082 -113513.6773 1119.8661 4.2982 0.0000 35257.7787 -53307.0559 308.9067 -88564.8346 -53119.7372 307.9870 -12268.9051 -18.8580 453935.7038 4.1218 2.8095 SMD 1024900 -11.404 -11.0916 1.60921 0 0 -450.238 PRESSURE: 1024900 -11839.4 102.481 180.002 102.481 -11981.6 138.216 159.574 142.244 -13092.5 GPRESSURE: 1024900 368.588 81.9186 124.482 122.417 421.215 114.286 213.17 109.626 -1259.8 PRESSAVG: 1024900 507.639 115.061 163.553 115.061 552.145 40.0764 141.451 41.2399 -1042.81 GPRESSAVG: 1024900 518.815 101.436 161.294 125.054 548.962 38.5769 144.952 37.3936 -1032.52 ENERGY: 1024900 6484.7643 12211.9878 5019.6833 263.6333 -113507.8340 1144.1976 5.4004 0.0000 35083.3504 -53294.8168 307.3785 -88378.1672 -53113.8454 308.8212 -12304.5249 -156.6651 454556.6360 5.6586 11.7519 SMD 1025000 -11.2194 -11.0151 1.25888 0 0 -425.968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1025000 -12032.9 710.934 -23.4134 710.934 -11470.9 66.9569 -33.4909 65.1291 -13166.8 GPRESSURE: 1025000 458.382 327.183 123.209 305.316 698.53 58.042 84.5643 48.3037 -1173.73 PRESSAVG: 1025000 514.413 169.303 55.1526 169.303 579.467 26.6902 41.2913 26.6298 -1054.1 GPRESSAVG: 1025000 515.273 177.713 56.221 166.016 580.124 26.2799 25.0207 45.8237 -1057.74 TIMING: 1025000 CPU: 23817.2, 0.0232504/step Wall: 23817.2, 0.0232504/step, 32.1307 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1025000 6432.8765 12298.2715 5017.4231 231.4303 -113526.9006 1080.8659 3.8500 0.0000 35145.0157 -53317.1676 307.9188 -88462.1832 -53125.6770 309.2296 -12223.5372 -5.6064 455520.2568 13.2598 12.5533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1025000 WRITING COORDINATES TO DCD FILE AT STEP 1025000 WRITING COORDINATES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART VELOCITIES SMD 1025100 -10.9484 -10.8583 1.51297 0 0 -443.691 PRESSURE: 1025100 -12371.7 619.117 228.544 619.117 -12080.6 32.5519 218.272 39.0139 -13452.1 GPRESSURE: 1025100 407.923 466.442 204.643 233.244 302.277 -116.606 160.209 -76.5133 -1276.08 PRESSAVG: 1025100 494.447 122.675 10.0111 122.675 583.529 1.20013 -1.39634 1.55474 -1103.14 GPRESSAVG: 1025100 492.549 124.549 16.5758 119.459 588.064 1.88305 9.60233 -3.31391 -1104.78 ENERGY: 1025100 6427.6558 12212.7976 5042.9798 252.4850 -113722.1427 1207.0012 2.7052 0.0000 35242.7158 -53333.8023 308.7748 -88576.5182 -53141.9983 308.3151 -12634.7807 -188.6257 454569.3107 -8.3896 -8.0541 SMD 1025200 -10.8125 -10.9395 1.25493 0 0 -425.832 PRESSURE: 1025200 -12021.3 294.649 86.7374 294.649 -11224.9 143.282 69.6764 149.129 -13055.4 GPRESSURE: 1025200 731.043 168.352 128.318 48.0147 1020.27 -63.4787 26.8208 -57.5738 -931.741 PRESSAVG: 1025200 529.593 127.81 46.086 127.81 604.057 31.7546 31.7367 36.9685 -1181.82 GPRESSAVG: 1025200 528.657 120.147 37.9644 134.777 608.797 32.496 37.666 36.8035 -1176.68 ENERGY: 1025200 6459.4771 12273.5192 5052.5934 251.9011 -113946.1467 1430.8780 3.2900 0.0000 35147.0823 -53327.4056 307.9369 -88474.4879 -53145.7090 308.3087 -12100.5324 273.1905 454249.5403 -16.0561 -13.0762 SMD 1025300 -10.9464 -11.0855 1.24458 0 0 -425.183 PRESSURE: 1025300 -12323.8 228.012 180.321 228.012 -11594.5 447.295 155.942 443.293 -13481.9 GPRESSURE: 1025300 293.54 167.414 126.287 181.862 317.576 205.984 13.5938 164.365 -1332.81 PRESSAVG: 1025300 572.924 186.609 75.9538 186.609 631.02 12.2109 56.6766 14.4206 -1134.41 GPRESSAVG: 1025300 564.932 184.182 78.279 180.764 630.291 8.82064 39.9956 27.443 -1139.47 ENERGY: 1025300 6385.3175 12305.0337 5055.3762 259.7406 -113569.1976 1288.9013 3.6627 0.0000 34990.3764 -53280.7892 306.5639 -88271.1657 -53091.7173 308.2741 -12466.7345 -240.5641 455283.4382 23.1772 18.5858 SMD 1025400 -10.7821 -11.1001 1.37428 0 0 -434.263 PRESSURE: 1025400 -11815.5 341.726 394.89 341.726 -11299 -75.264 370.657 -73.7602 -12987.8 GPRESSURE: 1025400 763.936 75.4453 73.1137 19.6552 730.457 -80.5214 163.975 -162.611 -740.754 PRESSAVG: 1025400 481.581 92.7226 57.5413 92.7226 550.529 64.3925 34.7818 64.0646 -1080.81 GPRESSAVG: 1025400 484.461 97.2666 61.0164 99.7817 543.374 61.1286 37.74 53.1074 -1082.95 ENERGY: 1025400 6457.0352 12157.9231 5095.5349 255.7266 -113702.2646 1374.8776 3.1845 0.0000 35086.8709 -53271.1120 307.4093 -88357.9828 -53088.6371 308.5256 -12034.1027 251.2130 455630.2142 -16.2346 -18.3730 SMD 1025500 -10.8679 -10.9983 1.29318 0 0 -428.698 PRESSURE: 1025500 -11587.8 597.378 53.0613 597.378 -11304.7 212.588 30.8384 201.784 -12953.3 GPRESSURE: 1025500 755.371 80.1857 -20.1964 246.024 765.818 271.372 23.2621 174.666 -708.52 PRESSAVG: 1025500 652.721 193.631 4.75521 193.631 555.785 64.2575 -15.7359 56.6353 -1097.23 GPRESSAVG: 1025500 651.293 189.566 8.52891 191.991 561.002 72.6938 -6.65447 57.9869 -1092.02 ENERGY: 1025500 6430.9153 12222.5327 5065.2335 228.3213 -113956.2295 1538.0848 2.7872 0.0000 35142.0925 -53326.2620 307.8932 -88468.3545 -53142.1847 308.5509 -11948.6164 270.8896 455871.2086 37.0932 40.0909 SMD 1025600 -11.2552 -11.0716 1.49614 0 0 -442.869 PRESSURE: 1025600 -11694.7 448.709 19.122 448.709 -11987.1 17.5081 -1.36218 11.9289 -13535.7 GPRESSURE: 1025600 327.77 227.207 15.0994 164.418 140.89 231.906 -123.891 95.6912 -1368.43 PRESSAVG: 1025600 553.9 218.825 52.9938 218.825 561.934 67.6253 27.363 59.7309 -1154.88 GPRESSAVG: 1025600 558.83 227.363 56.003 209.099 554.071 73.6032 25.7767 57.2821 -1158.23 ENERGY: 1025600 6452.8241 12243.7520 5051.0267 242.5051 -113516.1008 1055.4899 2.9612 0.0000 35219.1004 -53248.4415 308.5679 -88467.5419 -53063.8854 308.0738 -12405.8501 -299.9230 456081.3019 -13.0149 -15.1087 SMD 1025700 -11.3198 -11.3469 1.43995 0 0 -439.034 PRESSURE: 1025700 -11698.1 538.54 -127.587 538.54 -11066.8 -13.1298 -154.632 -9.47043 -13406.6 GPRESSURE: 1025700 640.947 334.258 -99.242 275.51 1110.56 -46.1914 -77.8254 94.1088 -1105.29 PRESSAVG: 1025700 552.45 148.166 58.0644 148.166 595.238 29.1446 31.8818 24.4785 -1135.39 GPRESSAVG: 1025700 548.312 151.511 49.9323 151.596 600.066 22.4565 32.6057 27.9356 -1130.06 ENERGY: 1025700 6485.0651 12124.3126 5085.5498 242.1703 -113708.1142 1441.6961 2.9628 0.0000 35072.5644 -53253.7932 307.2840 -88326.3575 -53063.7144 307.9892 -12057.1484 215.4074 454725.4598 4.0985 6.1052 SMD 1025800 -11.3341 -11.3407 1.36372 0 0 -433.807 PRESSURE: 1025800 -11766.6 296.051 283.45 296.051 -11883.9 8.43013 261.1 13.7452 -13608.5 GPRESSURE: 1025800 663.931 62.9995 393.914 288.507 221.882 192.118 391.371 314.997 -1208.08 PRESSAVG: 1025800 634.26 130.46 89.912 130.46 658.277 -1.66891 65.1175 1.27416 -1300.67 GPRESSAVG: 1025800 623.457 127.382 91.4719 137.713 656.082 -2.09533 64.0158 2.85544 -1299.46 ENERGY: 1025800 6552.8394 12285.6740 5037.9148 243.5271 -113942.2227 1345.0344 2.5656 0.0000 35157.9942 -53316.6732 308.0325 -88474.6674 -53128.6003 308.7039 -12419.6910 -107.4235 454816.4262 -2.7106 -6.6414 SMD 1025900 -11.1726 -11.5552 1.38186 0 0 -435.137 PRESSURE: 1025900 -11560.1 555.737 -203.239 555.737 -12030.3 32.4906 -227.713 36.4516 -13580.6 GPRESSURE: 1025900 401.001 408.443 53.6028 490.254 524.295 226.998 -54.2327 -46.6667 -1331.23 PRESSAVG: 1025900 628.36 139.691 98.7449 139.691 640.283 36.4108 75.1206 42.8629 -1277.07 GPRESSAVG: 1025900 634.617 136.607 112.407 136.608 640.215 37.2471 77.4568 25.3749 -1282.34 ENERGY: 1025900 6510.2213 12176.5103 5075.1378 230.9037 -113177.1361 869.8025 3.1691 0.0000 35058.0077 -53253.3836 307.1565 -88311.3913 -53067.8328 308.3072 -12390.3651 -135.3119 455791.4514 -2.8076 -2.5014 SMD 1026000 -11.0011 -11.4125 1.47791 0 0 -441.88 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1026000 -11393.5 544.201 54.1782 544.201 -11248.8 -3.8199 26.8947 1.9257 -13689.3 GPRESSURE: 1026000 424.583 352.648 94.0329 351.863 789.901 85.2756 193.209 209.145 -1453.12 PRESSAVG: 1026000 499.225 195.115 22.468 195.115 656.372 65.3276 -0.600416 66.3188 -1200.26 GPRESSAVG: 1026000 502.75 187.41 4.67376 212.702 656.212 65.7124 -1.42862 75.7993 -1201.9 TIMING: 1026000 CPU: 23840.6, 0.0234033/step Wall: 23840.6, 0.0234033/step, 32.3356 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1026000 6490.0968 12167.7986 5021.8985 253.6213 -113411.3132 1034.7986 2.9988 0.0000 35149.2209 -53290.8797 307.9556 -88440.1006 -53104.3004 308.5364 -12110.5343 -79.5444 455468.2126 -14.8864 -14.3111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1026000 WRITING COORDINATES TO DCD FILE AT STEP 1026000 WRITING COORDINATES TO RESTART FILE AT STEP 1026000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1026000 FINISHED WRITING RESTART VELOCITIES SMD 1026100 -11.2616 -11.7472 1.54653 0 0 -446.717 PRESSURE: 1026100 -11163.9 613.105 -99.4009 613.105 -11561 18.2804 -117.778 16.1514 -13724.6 GPRESSURE: 1026100 622.102 326.146 69.2792 360.885 455.435 82.3772 -45.7556 200.195 -1660.97 PRESSAVG: 1026100 581.77 196.389 86.1642 196.389 636.731 34.5641 64.1345 34.7371 -1287.92 GPRESSAVG: 1026100 579.465 205.982 96.4894 183.626 635.649 29.6665 61.5447 41.3694 -1289.67 ENERGY: 1026100 6473.8399 12205.4565 5025.5301 244.3575 -113392.1851 1038.5039 2.4323 0.0000 35129.6044 -53272.4605 307.7837 -88402.0649 -53084.8648 308.6082 -12149.8222 -194.4763 456762.4690 -23.1390 -24.8535 SMD 1026200 -11.0693 -11.5833 1.59952 0 0 -450.468 PRESSURE: 1026200 -11797.1 4.99237 -30.8697 4.99237 -11819.7 -174.435 -58.5845 -175.93 -13749 GPRESSURE: 1026200 323.152 -29.8264 -61.855 -89.1791 500.018 -36.9337 -23.8166 -4.33053 -1328.85 PRESSAVG: 1026200 655.362 98.4663 116.628 98.4663 580.156 74.4816 92.0426 73.1587 -1188.17 GPRESSAVG: 1026200 657.56 92.3722 112.003 104.012 581.783 80.458 95.3357 65.0059 -1177.11 ENERGY: 1026200 6526.5158 12162.8951 5002.1268 236.4966 -113547.7174 1269.5430 3.0857 0.0000 35104.3025 -53242.7519 307.5621 -88347.0544 -53064.6833 308.2181 -12455.2569 -168.5584 456018.0270 15.7838 20.7441 SMD 1026300 -11.0873 -11.6622 1.29746 0 0 -429.551 PRESSURE: 1026300 -11134 282.858 -43.1858 282.858 -11426.3 179.382 -67.136 175.475 -13514.2 GPRESSURE: 1026300 931.734 378.51 -76.7624 392.111 777.534 209.629 -75.6769 260.908 -1395.04 PRESSAVG: 1026300 616.268 179.822 33.1325 179.822 646.238 128.094 6.94443 123.065 -1261.79 GPRESSAVG: 1026300 615.81 189.563 35.1619 178.523 644.555 132.274 3.50873 120.852 -1260.4 ENERGY: 1026300 6421.1659 12277.3857 5034.2551 247.9211 -113344.4872 1218.4558 2.8217 0.0000 34957.8627 -53184.6193 306.2791 -88142.4820 -53001.9184 308.7554 -12024.8171 104.7418 455650.3001 0.2372 -0.0123 SMD 1026400 -11.1168 -11.616 1.45915 0 0 -440.855 PRESSURE: 1026400 -11609.6 144.722 37.2489 144.722 -11594.4 -171.978 21.9638 -177.982 -13378.8 GPRESSURE: 1026400 696.856 7.90231 -19.304 54.8365 576.438 -145.743 -50.4941 76.4048 -1335.32 PRESSAVG: 1026400 741.165 194.393 6.3012 194.393 580.498 20.3354 -11.8668 16.9906 -1235.71 GPRESSAVG: 1026400 731.426 181.904 -2.60929 188.993 586.047 20.0566 -7.72957 26.5651 -1239.72 ENERGY: 1026400 6380.3270 12232.4036 4998.6767 259.6435 -113072.2500 945.8673 2.0847 0.0000 35116.9416 -53136.3057 307.6728 -88253.2473 -52950.4552 308.2348 -12194.2620 -20.6761 455764.1969 28.6508 25.9175 SMD 1026500 -10.8218 -11.1936 1.36814 0 0 -434.601 PRESSURE: 1026500 -11199.2 387.778 -210.674 387.778 -11804.7 184.94 -237.094 179.111 -12968.1 GPRESSURE: 1026500 985.855 66.8545 -46.441 166.963 625.212 153.897 -110.839 135.969 -951.329 PRESSAVG: 1026500 736.199 201.516 -31.8906 201.516 488.51 54.8298 -49.6941 46.2551 -1263.71 GPRESSAVG: 1026500 740.327 205.094 -23.2166 204.71 485.228 56.3204 -49.13 45.4237 -1261.75 ENERGY: 1026500 6377.3827 12304.0906 5031.4594 254.3758 -113482.8543 1188.2285 3.0257 0.0000 35217.4826 -53106.8089 308.5537 -88324.2915 -52916.7592 308.1583 -11990.6772 219.9126 455456.3919 -12.9993 -12.0661 SMD 1026600 -10.8331 -11.1852 1.1657 0 0 -420.605 PRESSURE: 1026600 -12058.1 224.233 -82.4464 224.233 -11711 -399.671 -96.0437 -403.192 -13609.8 GPRESSURE: 1026600 212.368 96.0002 -12.7019 124.259 501.029 -269.93 185.144 -113.096 -1549.39 PRESSAVG: 1026600 713.904 210.561 77.6759 210.561 523.164 46.2894 53.6776 40.7601 -1201.66 GPRESSAVG: 1026600 718.508 211.693 83.7418 205.867 522.64 31.15 48.3382 34.3123 -1205.83 ENERGY: 1026600 6498.3687 12319.7394 5055.9491 253.1583 -113364.5327 1074.1501 2.6258 0.0000 35022.1119 -53138.4294 306.8420 -88160.5413 -52949.6345 309.2497 -12459.6536 -278.6645 456185.7157 11.8037 11.7742 SMD 1026700 -11.1092 -11.4482 1.3238 0 0 -431.659 PRESSURE: 1026700 -11195.7 -4.95865 251.833 -4.95865 -11707.4 -443.313 243.51 -440.176 -13119.2 GPRESSURE: 1026700 923.507 -22.5776 268.763 35.3527 404.994 -323.406 203.755 -244.682 -1132.87 PRESSAVG: 1026700 652.41 225.768 63.4496 225.768 546.277 17.2865 50.7293 19.7795 -1184.36 GPRESSAVG: 1026700 655.21 224.365 58.5624 225.408 546.196 22.1582 49.9259 19.9005 -1186.36 ENERGY: 1026700 6408.1914 12290.7807 5084.0784 243.9360 -113583.8226 1253.6891 2.5506 0.0000 35147.8200 -53152.7764 307.9433 -88300.5965 -52969.7061 308.3998 -12007.4211 65.2104 456426.5196 4.7760 5.0154 SMD 1026800 -10.7114 -11.2424 1.14375 0 0 -419.219 PRESSURE: 1026800 -11590.6 401.839 87.8606 401.839 -11652.8 -201.52 72.1113 -200.458 -13092.2 GPRESSURE: 1026800 628.234 250.057 76.13 342.305 656.166 -118.5 -51.8134 -168.896 -1046.94 PRESSAVG: 1026800 718.551 176.019 61.3394 176.019 491.095 -35.0419 50.4852 -33.2391 -1203.12 GPRESSAVG: 1026800 721.52 177.701 56.779 168.518 489.919 -27.17 51.4029 -35.0655 -1206.03 ENERGY: 1026800 6450.1657 12275.9662 5010.3774 241.3308 -113763.9783 1418.1937 4.0065 0.0000 35239.7467 -53124.1912 308.7487 -88363.9379 -52938.0174 309.0878 -12111.8441 79.1526 455479.8717 2.1760 1.8027 SMD 1026900 -11.2514 -11.3111 1.43455 0 0 -439.493 PRESSURE: 1026900 -11085.3 392.003 126.131 392.003 -11662.5 -2.56277 117.784 3.58125 -13784.5 GPRESSURE: 1026900 1076.73 169.483 169.257 132.186 583.495 16.408 16.5876 42.9931 -1417.12 PRESSAVG: 1026900 715.979 100.256 -5.6351 100.256 449.874 -27.4718 -17.1049 -24.8143 -1163.28 GPRESSAVG: 1026900 709.156 103.028 -15.6305 110.08 450.195 -28.1581 -14.5025 -15.97 -1153.22 ENERGY: 1026900 6423.8660 12295.4694 5061.6979 242.8810 -113775.0527 1354.7774 3.5009 0.0000 35189.3689 -53203.4911 308.3074 -88392.8600 -53013.2852 309.7461 -12177.4386 81.0356 455595.9359 0.8593 2.0443 SMD 1027000 -11.3568 -11.4783 1.12265 0 0 -417.892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1027000 -11546.8 525.42 279.837 525.42 -11832.1 26.3867 268.881 30.8195 -13998.7 GPRESSURE: 1027000 674.52 185.628 204.125 219.302 361.084 96.7731 235.737 42.3218 -1708.32 PRESSAVG: 1027000 789.604 81.9137 -24.9971 81.9137 381.705 17.2546 -32.7583 23.7372 -1145.39 GPRESSAVG: 1027000 783.962 78.5482 -16.01 75.5136 375.185 8.98083 -29.7657 25.0839 -1149.77 TIMING: 1027000 CPU: 23863.9, 0.0233284/step Wall: 23863.9, 0.0233284/step, 32.2256 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1027000 6459.4940 12281.8171 5005.1235 239.5592 -113554.2980 1175.9348 2.7095 0.0000 35224.9051 -53164.7549 308.6187 -88389.6600 -52979.5843 309.1077 -12459.1976 -224.2369 455220.2123 8.6394 3.1261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1027000 WRITING COORDINATES TO DCD FILE AT STEP 1027000 WRITING COORDINATES TO RESTART FILE AT STEP 1027000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1027000 FINISHED WRITING RESTART VELOCITIES SMD 1027100 -10.4996 -11.1187 1.15644 0 0 -420.309 PRESSURE: 1027100 -11497.1 180.942 158.462 180.942 -11538.5 -204.11 155.342 -215.715 -13630.1 GPRESSURE: 1027100 837.577 44.7055 35.2455 83.7865 385.895 27.4514 -51.0897 -44.9297 -1582.94 PRESSAVG: 1027100 762.341 148.832 12.8847 148.832 515.776 31.7832 3.13552 27.4196 -1270.67 GPRESSAVG: 1027100 766.672 150.926 11.8598 152.334 512.687 42.8139 7.28158 19.3518 -1266.62 ENERGY: 1027100 6409.3591 12335.5069 5002.4562 256.6768 -113181.5672 989.8312 3.1753 0.0000 35047.4701 -53137.0917 307.0641 -88184.5618 -52951.8687 308.9607 -12221.8942 -119.8219 455975.4986 2.4836 4.2453 SMD 1027200 -10.9457 -11.2607 1.23599 0 0 -425.906 PRESSURE: 1027200 -11332.4 101.864 154.447 101.864 -11610 -243.931 152.277 -252.684 -12881.3 GPRESSURE: 1027200 893.392 218.796 -93.3305 236.392 530.996 -135.076 112.304 -85.463 -1079.16 PRESSAVG: 1027200 832.503 94.5625 77.7329 94.5625 448.966 -7.18115 75.8824 -17.0624 -1323.82 GPRESSAVG: 1027200 832.965 91.9554 81.3762 110.448 454.669 -14.8112 60.5961 -12.7978 -1327.76 ENERGY: 1027200 6366.6389 12364.6282 5028.4292 227.2637 -113352.7399 1100.2838 1.9353 0.0000 35099.7220 -53163.8386 307.5219 -88263.5606 -52980.2756 309.2270 -11941.2486 115.0761 454882.5246 -14.1189 -13.3755 SMD 1027300 -10.9901 -11.154 1.36324 0 0 -434.817 PRESSURE: 1027300 -11497.5 -94.2364 -30.9301 -94.2364 -12390.4 276.333 -43.1927 270.702 -13765.3 GPRESSURE: 1027300 490.816 -205.855 -114.339 32.8902 7.99389 119.421 -228.507 144.873 -1513.35 PRESSAVG: 1027300 781.298 72.0531 -77.3696 72.0531 456.315 -68.4192 -84.5771 -73.981 -1209.57 GPRESSAVG: 1027300 779.417 79.5294 -74.6619 61.5692 461.994 -64.1719 -75.5987 -75.0502 -1209.34 ENERGY: 1027300 6393.8246 12272.4537 5091.0378 251.5619 -113341.0150 1039.1091 0.9740 0.0000 35210.1812 -53081.8726 308.4897 -88292.0538 -52890.7083 308.8267 -12551.0675 -338.1793 456033.4432 9.3468 10.6898 SMD 1027400 -10.8484 -11.4775 1.53249 0 0 -446.645 PRESSURE: 1027400 -11144.4 -278.974 149.53 -278.974 -11419.1 -42.8058 145.149 -41.2238 -13598 GPRESSURE: 1027400 971.755 -272.265 15.9009 -297.137 766.905 -217.011 -267.67 -5.24981 -1154.57 PRESSAVG: 1027400 799.978 13.9432 17.5551 13.9432 489.781 42.3259 1.96648 38.5589 -1299.1 GPRESSAVG: 1027400 797.115 -5.57704 23.5683 17.9664 490.883 42.2246 -2.48494 39.9175 -1296.25 ENERGY: 1027400 6347.6426 12226.0241 5073.4581 253.3987 -113554.5646 1285.4164 0.9736 0.0000 35226.2911 -53141.3599 308.6309 -88367.6510 -52949.6139 309.1084 -12053.8540 194.6969 455003.6006 -3.1125 -2.7494 SMD 1027500 -10.8986 -11.5293 1.61527 0 0 -452.466 PRESSURE: 1027500 -12170.8 -283.388 492.099 -283.388 -12275.1 -388.395 485.294 -397.325 -13984.8 GPRESSURE: 1027500 245.506 -109.468 278.895 -5.26566 67.2373 -411.446 171.798 -233.921 -1582.28 PRESSAVG: 1027500 747.313 32.8928 8.76872 32.8928 572.532 -6.51755 3.68717 -8.50269 -1242.7 GPRESSAVG: 1027500 756.788 39.2279 -0.119533 31.794 572.908 -7.53153 6.8248 -8.03307 -1243.09 ENERGY: 1027500 6488.0954 12238.4918 5041.1683 244.4171 -113616.8531 1154.2636 2.4289 0.0000 35299.2633 -53148.7248 309.2702 -88447.9881 -52963.1661 309.3088 -12810.2561 -423.1781 454815.2561 25.7146 28.8688 SMD 1027600 -10.3262 -11.0925 1.50502 0 0 -444.876 PRESSURE: 1027600 -11404.2 -12.7249 130.972 -12.7249 -11305.8 55.98 129.686 38.9464 -13872.2 GPRESSURE: 1027600 830.847 196.561 76.859 30.3791 788.776 -69.2758 -117.606 -99.5888 -1580.04 PRESSAVG: 1027600 672.424 36.5655 103.116 36.5655 686.029 29.057 96.2158 20.4948 -1267.29 GPRESSAVG: 1027600 665.574 49.4024 99.3519 38.0996 676.96 29.8057 97.8131 17.7728 -1266.46 ENERGY: 1027600 6388.5851 12230.8407 5055.8242 252.6312 -113202.7395 1002.5362 3.8695 0.0000 35140.3709 -53128.0817 307.8781 -88268.4526 -52943.4811 309.1235 -12194.0738 13.1935 454042.5013 30.3883 25.3568 SMD 1027700 -11.1159 -11.5307 1.1638 0 0 -421.237 PRESSURE: 1027700 -11438 15.3085 133.727 15.3085 -11082.5 -147.697 135.366 -158.434 -13381.6 GPRESSURE: 1027700 556.134 147.548 195.361 130.76 941.563 -167.032 194.757 31.5109 -1300.55 PRESSAVG: 1027700 662.955 144.072 77.935 144.072 658.566 -40.8232 78.1077 -58.3056 -1323.85 GPRESSAVG: 1027700 668.894 139.564 84.8251 136.375 667.67 -47.4456 77.6093 -44.3354 -1339.25 ENERGY: 1027700 6457.7035 12292.3747 5016.3619 236.6351 -113116.3457 889.4444 2.8446 0.0000 35105.5984 -53115.3831 307.5734 -88220.9814 -52935.1291 309.0001 -11967.3625 65.7157 454831.6192 -0.7765 -0.8941 SMD 1027800 -10.7288 -11.4744 1.21516 0 0 -424.875 PRESSURE: 1027800 -11601.4 -139.08 54.4852 -139.08 -11746.6 -370.592 49.6163 -387.624 -13382.3 GPRESSURE: 1027800 403.742 74.5823 -42.2375 1.44516 583.21 -241.689 -125.412 -424.864 -1339.75 PRESSAVG: 1027800 557.182 33.162 74.336 33.162 548.951 36.6678 73.9053 24.6163 -1294.52 GPRESSAVG: 1027800 557.815 30.9151 76.1607 37.7095 546.822 43.4327 68.8133 14.5557 -1286.09 ENERGY: 1027800 6345.2473 12452.0056 5084.3925 225.7427 -113456.9635 1171.4301 2.5130 0.0000 35109.6179 -53066.0142 307.6086 -88175.6321 -52877.3168 308.8149 -12243.4070 -117.6009 454760.2712 -62.7950 -60.4855 SMD 1027900 -11.2293 -11.5464 1.11437 0 0 -417.942 PRESSURE: 1027900 -12107.7 47.6418 -283.282 47.6418 -12504.3 -293.903 -278.888 -301.622 -13841.1 GPRESSURE: 1027900 80.4435 19.2443 26.1628 204.572 49.0531 -155.001 -193.658 -58.3346 -1550.02 PRESSAVG: 1027900 708.996 38.3991 49.4339 38.3991 699.119 40.3751 50.2575 28.8076 -1367.01 GPRESSAVG: 1027900 705.042 33.9913 42.8198 41.1224 707.755 46.8893 53.3249 17.6649 -1362.09 ENERGY: 1027900 6513.7795 12153.9500 5028.8994 239.7035 -113622.8911 1182.1060 2.9409 0.0000 35422.3760 -53079.1358 310.3488 -88501.5118 -52889.8829 308.9603 -12817.6973 -473.5068 454628.3736 13.7023 16.9035 SMD 1028000 -10.8458 -11.8479 1.42532 0 0 -439.616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1028000 -11240.3 -203.207 -321.887 -203.207 -11847.8 -61.4038 -309.968 -79.9857 -12952.8 GPRESSURE: 1028000 753.892 -49.1909 -84.7363 70.6932 602.934 -48.6008 -79.5429 77.01 -837.5 PRESSAVG: 1028000 593.073 -50.4074 -8.51144 -50.4074 655.627 18.9043 -1.84982 7.88556 -1265.83 GPRESSAVG: 1028000 596.463 -48.2399 -7.44417 -60.1429 651.687 17.7294 2.46933 13.7811 -1267.79 TIMING: 1028000 CPU: 23887.2, 0.0232904/step Wall: 23887.2, 0.0232904/step, 32.1666 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1028000 6417.5665 12290.7571 5066.0801 238.6681 -113548.7109 1099.2564 1.6110 0.0000 35330.5757 -53104.1960 309.5445 -88434.7718 -52914.0677 309.6683 -12013.6404 173.1088 455004.2418 -5.7108 -6.5458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1028000 WRITING COORDINATES TO DCD FILE AT STEP 1028000 WRITING COORDINATES TO RESTART FILE AT STEP 1028000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1028000 FINISHED WRITING RESTART VELOCITIES SMD 1028100 -11.0237 -11.5267 1.51621 0 0 -446 PRESSURE: 1028100 -11360.7 52.6488 -17.2795 52.6488 -11321.9 50.8717 -21.1173 42.4311 -13667 GPRESSURE: 1028100 983.894 168.774 168.136 144.752 1115.3 47.2831 -64.3551 121.279 -1228.23 PRESSAVG: 1028100 633.373 23.1124 -68.2678 23.1124 625.106 74.6533 -67.1891 61.2787 -1276.75 GPRESSAVG: 1028100 631.231 26.8161 -73.3513 36.6333 614.326 67.5676 -74.9731 56.794 -1270.42 ENERGY: 1028100 6533.0912 12337.1347 5034.7169 233.0307 -113660.0164 1255.6097 1.6034 0.0000 35199.9538 -53064.8761 308.4001 -88264.8299 -52876.3171 309.2115 -12116.5198 290.3236 453577.0185 -6.0919 -8.2872 SMD 1028200 -10.8179 -11.5258 1.53605 0 0 -447.449 PRESSURE: 1028200 -11157.3 121.443 -8.43618 121.443 -11714.4 -384.123 -9.76981 -392.885 -13809.2 GPRESSURE: 1028200 955.887 97.3393 -15.9051 85.3102 666.891 -346.856 174.319 -384.413 -1512.46 PRESSAVG: 1028200 624.323 44.5043 -47.1771 44.5043 648.377 5.25014 -48.2285 -8.69589 -1263.9 GPRESSAVG: 1028200 636.194 39.7769 -45.986 29.7304 651.142 9.35231 -39.401 6.01457 -1269.07 ENERGY: 1028200 6365.1040 12291.2607 5062.7603 256.5262 -113498.2975 1081.4938 1.3859 0.0000 35396.0089 -53043.7576 310.1178 -88439.7666 -52854.0476 309.5665 -12226.9557 36.7739 454462.9623 2.9330 6.0886 LDB: ============= START OF LOAD BALANCING ============== 23936.3 LDB: ============== END OF LOAD BALANCING =============== 23936.3 SMD 1028300 -10.7755 -11.4019 1.36363 0 0 -435.538 PRESSURE: 1028300 -11133.8 125.789 105.619 125.789 -12014.4 60.3932 100.243 49.7339 -13775.4 GPRESSURE: 1028300 927.066 37.2867 57.3511 87.7134 321.177 -33.1349 158.663 17.6818 -1559.15 PRESSAVG: 1028300 756.682 -90.6437 79.4583 -90.6437 562.799 86.0491 76.4452 75.179 -1305.83 GPRESSAVG: 1028300 737.292 -87.6242 81.7576 -76.2164 558.613 77.4266 70.1846 70.861 -1307.42 ENERGY: 1028300 6414.2070 12289.9468 5067.5014 242.4954 -113481.2285 1142.3907 1.9538 0.0000 35256.9115 -53065.8217 308.8991 -88322.7332 -52873.8421 309.0810 -12307.8585 -103.6351 454903.2383 4.5513 -3.8383 LDB: ============= START OF LOAD BALANCING ============== 23938.7 LDB: TIME 23938.7 LOAD: AVG 1.5332 MAX 1.58074 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25137 LDB: TIME 23938.7 LOAD: AVG 1.5332 MAX 1.58074 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25137 LDB: ============== END OF LOAD BALANCING =============== 23938.7 SMD 1028400 -10.5476 -11.0129 1.24991 0 0 -427.706 PRESSURE: 1028400 -11346 195.259 224.625 195.259 -11552.7 -18.1414 229.99 -34.0358 -13536.5 GPRESSURE: 1028400 745.657 14.8774 200.236 -20.6945 795.725 -47.4286 109.675 81.0365 -1356.17 PRESSAVG: 1028400 643.974 13.1161 80.0312 13.1161 595.307 48.1407 78.6113 32.6684 -1212.52 GPRESSAVG: 1028400 648.125 22.4122 80.6187 8.26681 601.673 45.0862 86.1286 24.1892 -1215.98 ENERGY: 1028400 6442.8479 12287.1715 5019.7244 250.7247 -113537.4518 1113.9459 1.7027 0.0000 35395.3658 -53025.9689 310.1122 -88421.3347 -52837.7721 309.8686 -12145.0477 61.7359 454842.3071 8.9191 11.2727 SMD 1028500 -10.739 -11.7435 1.36184 0 0 -435.553 PRESSURE: 1028500 -11808.8 161.644 331.321 161.644 -11605 -191.523 331.907 -215.867 -13760 GPRESSURE: 1028500 354.12 174.195 195.314 54.6426 497.116 -196.166 201.638 0.411808 -1815.22 PRESSAVG: 1028500 729.967 -1.60135 205.618 -1.60135 604.227 -69.4733 205.83 -85.2888 -1331.41 GPRESSAVG: 1028500 733.538 -15.9937 198.89 -2.21923 594.763 -66.6211 193.262 -76.2396 -1325.17 ENERGY: 1028500 6425.5773 12199.2238 4998.1534 258.3082 -113588.9012 1276.5773 2.4703 0.0000 35386.9260 -53041.6648 310.0382 -88428.5909 -52852.2405 309.6303 -12391.2398 -321.3295 454645.4516 0.9267 1.0426 SMD 1028600 -10.6394 -11.1944 1.25796 0 0 -428.404 PRESSURE: 1028600 -11589.6 -405.351 -62.6338 -405.351 -12081.4 -4.21956 -67.1105 -19.4183 -13661.7 GPRESSURE: 1028600 597.741 -78.0564 -225.963 -283.818 207.418 78.8116 -6.77994 -63.3098 -1385.21 PRESSAVG: 1028600 708.47 -51.4599 78.0798 -51.4599 570.12 -61.2528 75.2753 -79.8012 -1291.03 GPRESSAVG: 1028600 711.833 -37.6135 87.7963 -45.2109 580.367 -58.0113 78.856 -79.0999 -1295.77 ENERGY: 1028600 6370.2063 12379.4012 5031.9698 250.7289 -113766.1907 1404.4405 1.6129 0.0000 35303.7578 -53024.0732 309.3096 -88327.8310 -52837.4928 309.7004 -12444.2507 -193.3518 455162.1083 -4.1459 -1.1902 SMD 1028700 -10.8645 -11.3644 1.34332 0 0 -434.405 PRESSURE: 1028700 -12116.2 -352.481 697.837 -352.481 -11355.4 229.628 703.928 203.577 -13073.8 GPRESSURE: 1028700 228.605 -128.377 399.901 -96.7056 722.593 149.961 253.704 132.552 -795.892 PRESSAVG: 1028700 670.905 -45.6895 150.277 -45.6895 608.554 45.537 154.675 25.4404 -1229.35 GPRESSAVG: 1028700 671.153 -44.0689 146.264 -45.4283 611.837 45.2523 165.347 18.4489 -1230.01 ENERGY: 1028700 6485.7795 12171.9608 5050.5390 238.8124 -113493.3094 1163.9725 2.9725 0.0000 35347.4870 -53031.7857 309.6927 -88379.2727 -52841.8353 309.3666 -12181.8372 51.7689 455367.7363 16.7035 17.6616 SMD 1028800 -10.4559 -11.1117 1.39407 0 0 -438 PRESSURE: 1028800 -11958.7 -9.07623 374.777 -9.07623 -11634.8 -4.55052 377.401 -25.8589 -13832 GPRESSURE: 1028800 341.659 50.092 223.25 150.425 551.948 110.955 131.142 44.5824 -1695.27 PRESSAVG: 1028800 543.813 -91.8751 122.657 -91.8751 718.883 -30.02 128.164 -55.1302 -1278.05 GPRESSAVG: 1028800 534.996 -100.918 124.013 -95.9343 717.106 -25.5499 124.008 -37.4239 -1277 ENERGY: 1028800 6491.3277 12207.2139 5010.2508 251.2780 -113561.3343 1242.8230 2.4205 0.0000 35317.1926 -53038.8278 309.4273 -88356.0204 -52849.1492 309.6662 -12475.1635 -267.2204 455188.5789 -5.1173 -8.3002 SMD 1028900 -10.9572 -11.338 1.52222 0 0 -446.973 PRESSURE: 1028900 -11492.3 -5.66605 103.792 -5.66604 -11873.2 -245.704 88.2798 -238.009 -12910.4 GPRESSURE: 1028900 763.584 73.4256 80.0954 221.025 666.392 -212.8 286.465 -79.8645 -754.63 PRESSAVG: 1028900 584.019 -8.52885 112.753 -8.52885 621.302 51.7522 106.087 44.2401 -1183.17 GPRESSAVG: 1028900 593.067 -5.37525 111.876 -7.96361 615.603 53.1262 123.217 30.0676 -1186.51 ENERGY: 1028900 6474.2029 12290.1408 4957.7088 251.1568 -113891.7817 1481.6148 1.7351 0.0000 35447.9547 -52987.2677 310.5729 -88435.2224 -52802.3732 310.0805 -12091.9432 225.1154 455669.7223 7.3834 7.3864 SMD 1029000 -10.8302 -11.4228 1.25063 0 0 -428.174 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1029000 -11420.3 7.30776 297.592 7.30776 -11787.5 93.8729 279.756 100.478 -13444.1 GPRESSURE: 1029000 751.761 24.0153 229.111 164.666 531.998 61.0721 160.047 30.1206 -1357.02 PRESSAVG: 1029000 679.078 -76.8873 106.208 -76.8873 446.033 52.7975 91.7545 61.689 -1169.12 GPRESSAVG: 1029000 676.328 -84.0088 93.0906 -78.4021 445.219 47.2858 80.5181 68.8854 -1164.02 TIMING: 1029000 CPU: 23910.5, 0.0233079/step Wall: 23910.5, 0.0233079/step, 32.1844 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1029000 6486.1808 12378.9739 4969.8450 258.2133 -113414.9042 1178.4216 1.3535 0.0000 35106.0317 -53035.8844 307.5772 -88141.9161 -52852.1306 310.5349 -12217.2812 -24.4200 456548.0409 -14.6707 -14.1571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1029000 WRITING COORDINATES TO DCD FILE AT STEP 1029000 WRITING COORDINATES TO RESTART FILE AT STEP 1029000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1029000 FINISHED WRITING RESTART VELOCITIES SMD 1029100 -10.7306 -11.4283 1.52577 0 0 -447.359 PRESSURE: 1029100 -10703.8 -166.845 352.892 -166.845 -11411.8 254.588 335.013 256.68 -12991.5 GPRESSURE: 1029100 1465.81 -90.6463 206.63 -45.8259 847.628 135.035 194.396 248.079 -613.51 PRESSAVG: 1029100 741.792 -60.5596 140.814 -60.5596 438.025 41.7016 127.675 44.826 -1187.83 GPRESSAVG: 1029100 743.096 -63.6531 160.103 -57.1798 438.159 35.9989 108.827 44.5288 -1191.88 ENERGY: 1029100 6452.1973 12205.8350 5006.2872 239.7712 -113994.5582 1697.1905 1.5239 0.0000 35266.1472 -53125.6058 308.9800 -88391.7530 -52940.7717 309.3176 -11702.3687 566.6446 455019.1557 -2.6694 -3.5420 SMD 1029200 -10.9524 -11.3389 1.7133 0 0 -460.459 PRESSURE: 1029200 -11100.3 188.862 127.312 188.862 -11259.1 -32.7195 116.236 -25.5253 -13221.8 GPRESSURE: 1029200 1040.17 181.826 51.4356 201.377 934.197 65.6195 132.536 35.352 -913.388 PRESSAVG: 1029200 693.591 36.1283 42.7567 36.1283 476.345 153.36 29.6018 158.665 -1190.75 GPRESSAVG: 1029200 691.906 46.7613 41.4582 25.3201 476.585 158.527 51.1783 154.849 -1191.79 ENERGY: 1029200 6441.1104 12241.9106 5024.7203 253.6867 -113616.0820 1235.9612 0.9089 0.0000 35370.9175 -53046.8664 309.8980 -88417.7839 -52862.7500 309.7569 -11860.4024 353.6595 455112.2377 -6.9365 -7.7675 SMD 1029300 -11.1004 -11.5275 1.5095 0 0 -446.368 PRESSURE: 1029300 -11435.6 162.117 512.115 162.117 -11811.1 -232.606 499.869 -232.604 -13217.4 GPRESSURE: 1029300 565.939 -8.9846 412.447 30.4475 778.751 -120.888 556.973 -124.432 -1154.74 PRESSAVG: 1029300 742.66 85.7736 82.1754 85.7736 545.595 -34.3031 72.3669 -30.9874 -1248.93 GPRESSAVG: 1029300 734.701 83.9659 70.5041 88.6342 549.521 -36.1162 64.9847 -28.3371 -1241.51 ENERGY: 1029300 6445.7113 12283.8939 4964.4842 241.4843 -113598.8966 1374.0860 1.3398 0.0000 35198.6715 -53089.2257 308.3889 -88287.8972 -52910.8884 309.5556 -12154.7113 63.3167 454376.6765 13.1090 14.2380 SMD 1029400 -10.8616 -11.1256 1.50429 0 0 -446.076 PRESSURE: 1029400 -11516.5 -205.882 -10.7137 -205.882 -12323.2 226.945 -20.8814 226.007 -13560.4 GPRESSURE: 1029400 496.355 -163.284 -173.089 -49.6151 339.03 134.819 61.1524 233.411 -1423.89 PRESSAVG: 1029400 697.614 -3.97466 99.485 -3.97466 607.087 82.8766 89.7471 80.8718 -1290.5 GPRESSAVG: 1029400 705.099 -14.6398 104.401 3.1245 606.482 71.6233 90.7069 77.5764 -1295.79 ENERGY: 1029400 6386.5231 12262.5082 5011.9718 262.7708 -113528.2508 1075.2962 2.4439 0.0000 35397.5184 -53129.2184 310.1310 -88526.7367 -52938.3971 309.9103 -12466.7114 -196.1678 454853.9132 4.7329 5.2637 SMD 1029500 -10.7362 -11.4711 1.38999 0 0 -438.203 PRESSURE: 1029500 -11601 -67.722 46.8729 -67.722 -11476.5 -35.3839 29.5479 -40.3775 -12877 GPRESSURE: 1029500 879.326 -22.6159 4.90935 -3.45448 1021.96 39.8434 102.554 -121.568 -715.007 PRESSAVG: 1029500 654.392 39.9956 -20.2409 39.9956 441.372 82.8002 -30.5687 80.5337 -1057.65 GPRESSAVG: 1029500 659.838 53.8395 -24.5712 38.5575 440.995 89.9629 -18.1496 64.7549 -1065.04 ENERGY: 1029500 6422.9738 12233.8736 5033.6799 241.5409 -113732.8426 1554.6655 5.6029 0.0000 35152.6754 -53087.8306 307.9859 -88240.5060 -52905.2478 310.1991 -11984.8631 395.4265 454056.5397 12.7031 11.9318 SMD 1029600 -11.2434 -11.2684 1.46686 0 0 -443.614 PRESSURE: 1029600 -11516.6 -20.5337 377.545 -20.5337 -11807 16.2189 364.113 4.67877 -13092.8 GPRESSURE: 1029600 1096.29 -52.1101 328.234 -10.6001 665.309 268.416 246.898 -74.5149 -898.825 PRESSAVG: 1029600 651.028 37.9063 182.235 37.9063 521.479 90.3945 168.765 84.2933 -1219.24 GPRESSAVG: 1029600 650.059 34.1239 195.259 31.3043 532.868 91.8062 138.743 97.5241 -1211.7 ENERGY: 1029600 6493.1801 12241.5485 5015.0504 238.0538 -114083.2438 1559.1204 5.3360 0.0000 35389.1855 -53141.7691 310.0580 -88530.9546 -52951.5421 309.4236 -12138.7961 287.5908 453331.0135 -15.5759 -9.5920 SMD 1029700 -10.7528 -11.4065 1.63624 0 0 -455.452 PRESSURE: 1029700 -12248.2 42.4233 -147.449 42.4233 -11495.6 305.69 -161.006 307.298 -13519.5 GPRESSURE: 1029700 320.404 -18.1137 -56.4417 -27.5346 680.424 417.518 61.9225 206.987 -1174.26 PRESSAVG: 1029700 719.976 19.2431 59.0893 19.2431 553.739 98.5177 47.7104 94.8022 -1239.13 GPRESSAVG: 1029700 710.517 10.58 51.1692 25.0428 537.825 109.191 59.5299 97.7201 -1232.95 ENERGY: 1029700 6449.4880 12280.2836 5036.0406 253.3955 -113801.3158 1239.6972 4.2306 0.0000 35319.8555 -53218.3248 309.4506 -88538.1803 -53038.6974 309.8931 -12421.1025 -57.8118 452844.3498 11.5288 5.1298 SMD 1029800 -10.9347 -11.5055 1.52347 0 0 -447.686 PRESSURE: 1029800 -11547.9 -152.993 -178.017 -152.993 -11691.6 147.058 -191.786 149.878 -13552.8 GPRESSURE: 1029800 795.583 -75.4304 -76.6705 -72.4648 622.374 99.7659 -90.7107 -3.15779 -1337.2 PRESSAVG: 1029800 564.622 -66.5578 119.41 -66.5578 555.06 181.579 106.948 179.754 -1195.93 GPRESSAVG: 1029800 559.148 -57.7394 119.069 -70.8912 565.456 167.886 105.215 169.163 -1200.11 ENERGY: 1029800 6498.9313 12247.4927 5054.9636 243.8756 -113690.5363 1180.8789 2.6312 0.0000 35226.8126 -53234.9503 308.6354 -88461.7629 -53052.1551 310.0950 -12264.1157 26.9202 453213.7528 -25.4149 -25.1674 SMD 1029900 -11.1538 -11.5903 1.442 0 0 -442.095 PRESSURE: 1029900 -11694.6 -262.569 97.2165 -262.569 -11420.1 685.121 92.848 672.846 -13064.7 GPRESSURE: 1029900 318.082 -19.9406 -34.4475 -71.5983 1000.34 348.622 302.955 229.103 -753.677 PRESSAVG: 1029900 618.06 -33.2282 99.7387 -33.2282 627.502 119.64 90.1588 113.983 -1137.52 GPRESSAVG: 1029900 630.689 -33.81 91.6716 -24.7054 627.563 127.372 97.0412 110.636 -1140.8 ENERGY: 1029900 6465.7527 12270.3719 5048.4659 237.4753 -113628.2245 1164.3759 2.9881 0.0000 35130.9617 -53307.8330 307.7956 -88438.7947 -53122.0863 309.6182 -12059.8179 188.2492 452863.5784 36.0145 39.1524 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1030000 -10.666 -11.5605 1.48905 0 0 -445.434 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1030000 -11399.2 -171.533 46.1334 -171.533 -12008.4 248.664 38.9801 231.707 -13102.4 GPRESSURE: 1030000 609.877 -117.422 55.7757 -200.6 509.968 33.1679 -5.2058 238.696 -927.899 PRESSAVG: 1030000 633.06 -7.10617 87.8673 -7.10617 590.926 130.956 80.7447 118.31 -1158.18 GPRESSAVG: 1030000 632.939 -15.572 102.652 -10.1755 591.296 128.273 73.0917 131.737 -1162.34 TIMING: 1030000 CPU: 23933.9, 0.023352/step Wall: 23933.9, 0.023352/step, 32.2387 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030000 6321.5474 12218.3042 5055.8364 240.3746 -113419.7847 1049.6076 3.5334 0.0000 35345.6775 -53184.9036 309.6768 -88530.5811 -52992.3117 308.5734 -12170.0443 63.9819 454370.2216 21.9369 20.6304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1030000 WRITING COORDINATES TO DCD FILE AT STEP 1030000 WRITING COORDINATES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART VELOCITIES SMD 1030100 -10.9796 -11.5844 0.968202 0 0 -409.315 PRESSURE: 1030100 -11504 -338.888 -73.1549 -338.888 -12198.5 56.5007 -78.7989 51.4076 -13267.5 GPRESSURE: 1030100 621.935 -216.453 40.7187 -84.2889 577.285 92.1567 -98.4574 11.1771 -1240.5 PRESSAVG: 1030100 681.598 23.2278 59.945 23.2278 467.743 185.503 55.5035 175.52 -1149.27 GPRESSAVG: 1030100 674.139 24.3126 64.9246 22.7988 466.728 193.679 62.894 172.05 -1142.26 ENERGY: 1030100 6375.9277 12285.1162 4972.4735 244.3766 -113468.2927 1121.0898 1.9133 0.0000 35204.3885 -53263.0071 308.4390 -88467.3956 -53072.1910 308.7081 -12323.3391 -13.7602 453726.1025 0.0228 -0.4638 SMD 1030200 -11.2536 -11.46 1.61291 0 0 -454.178 PRESSURE: 1030200 -11179.9 -75.1072 343.36 -75.1072 -11366.4 243.261 337.392 238.333 -13147.1 GPRESSURE: 1030200 794.132 -29.9629 220.836 -58.9257 908.609 335.828 278.471 199.275 -1039.03 PRESSAVG: 1030200 575.237 -19.1802 86.2552 -19.1802 521.524 90.8266 80.4901 84.2499 -1070.07 GPRESSAVG: 1030200 578.351 -16.7512 64.6092 -20.1934 520.348 81.3978 76.478 83.1814 -1078.71 ENERGY: 1030200 6464.3509 12291.3432 4978.4272 248.6168 -113680.0414 1236.4192 3.2289 0.0000 35220.0504 -53237.6047 308.5762 -88457.6551 -53046.0773 309.5723 -11897.8048 221.2361 453631.5231 8.8977 6.6641 SMD 1030300 -10.6342 -11.7054 1.4474 0 0 -442.748 PRESSURE: 1030300 -11243.2 135.239 116.636 135.239 -12131.9 567.717 97.5455 562.877 -13136.6 GPRESSURE: 1030300 857.292 295.434 16.1706 164.949 510.065 337.872 19.2553 369.53 -953.637 PRESSAVG: 1030300 584.562 -43.6149 81.5925 -43.6149 634.284 7.42226 67.5362 4.91078 -1094.05 GPRESSAVG: 1030300 589.093 -32.5935 88.1536 -41.5351 628.067 11.9731 69.1156 5.18431 -1095.54 ENERGY: 1030300 6354.7912 12211.3945 5047.5431 256.7454 -113573.0806 1110.0980 5.2837 0.0000 35380.4974 -53206.7273 309.9819 -88587.2247 -53009.1704 309.1574 -12170.5749 137.9067 454583.5877 41.5990 40.5386 SMD 1030400 -10.8382 -11.2511 1.6985 0 0 -460.263 PRESSURE: 1030400 -11911.9 149.542 18.9394 149.542 -11933.3 387.135 -6.15104 386.45 -13285 GPRESSURE: 1030400 153.937 140.384 35.2809 75.0848 447.396 255.027 107.414 253.028 -1241.08 PRESSAVG: 1030400 445.973 -2.85025 10.2975 -2.85025 552.925 230.235 -9.82877 224.287 -1141.29 GPRESSAVG: 1030400 444.782 -13.2526 22.9734 -11.7484 547.087 227.898 -11.8762 231.256 -1131.03 ENERGY: 1030400 6438.4227 12352.8975 5044.3442 242.5969 -113474.4028 972.3067 3.3795 0.0000 35222.8414 -53197.6139 308.6006 -88420.4554 -53005.8281 309.3143 -12376.7454 -213.2504 455150.5080 -47.4630 -46.3859 SMD 1030500 -10.6667 -11.2625 1.59723 0 0 -453.297 PRESSURE: 1030500 -11118.5 269.14 6.33237 269.14 -10667.2 -87.859 -12.5778 -79.8029 -12807.2 GPRESSURE: 1030500 913.77 113.752 31.0924 95.8391 1079.73 -175.561 -105.352 -134.244 -859.005 PRESSAVG: 1030500 499.409 24.8892 153.529 24.8892 591.023 191.55 132.418 196.411 -1082.36 GPRESSAVG: 1030500 496.451 32.3332 144.189 20.9159 594.526 192.783 134.583 201.145 -1088.93 ENERGY: 1030500 6395.6697 12258.4306 5029.6513 245.3205 -113326.0447 1094.7033 2.4120 0.0000 35193.8241 -53106.0333 308.3464 -88299.8573 -52917.0820 309.0847 -11530.9778 378.1636 455401.0861 2.6894 0.6815 SMD 1030600 -10.6315 -11.7154 1.48124 0 0 -445.307 PRESSURE: 1030600 -11712.7 207.624 83.4695 207.624 -11515.8 181.065 70.4136 184.474 -13735.3 GPRESSURE: 1030600 368.941 85.0363 254.217 303.058 239.904 106.548 174.728 191.022 -1833.45 PRESSAVG: 1030600 590.488 144.996 33.2602 144.996 412.451 108.396 17.2704 114.357 -1056.17 GPRESSAVG: 1030600 599.602 136.59 38.237 145.538 413.389 102.011 18.7481 121.01 -1054.39 ENERGY: 1030600 6449.4313 12329.3853 5060.6518 257.7768 -113387.5778 1059.3973 2.2138 0.0000 35031.3522 -53197.3693 306.9229 -88228.7215 -53014.1422 309.3043 -12321.2613 -408.2023 456210.7074 -17.7440 -13.7983 SMD 1030700 -10.6336 -11.5998 1.2594 0 0 -429.964 PRESSURE: 1030700 -11600.2 109.667 323.011 109.667 -11596.5 -90.9566 303.916 -89.3401 -12643.7 GPRESSURE: 1030700 1094.27 -13.7381 339.446 -153.872 903.256 -112.457 285.315 -236.985 -667.838 PRESSAVG: 1030700 537.31 33.1455 55.4085 33.1455 524.205 84.6485 35.0999 89.6917 -1121.34 GPRESSAVG: 1030700 536.059 40.0689 51.9827 27.8693 531.355 92.4349 33.3374 73.3739 -1112.21 ENERGY: 1030700 6493.4275 12257.0787 5038.4913 254.9572 -113798.3587 1285.9405 2.6406 0.0000 35186.8165 -53279.0064 308.2850 -88465.8229 -53098.0529 309.0561 -11946.8075 443.2282 454334.9440 -19.9425 -14.9334 SMD 1030800 -10.7104 -11.6244 2.14979 0 0 -491.897 PRESSURE: 1030800 -12622.5 132.448 264.882 132.448 -11970.9 483.216 237.864 493.617 -13385.1 GPRESSURE: 1030800 124.339 8.49602 265.46 173.364 305.258 317.528 113.772 302.005 -1250.41 PRESSAVG: 1030800 530.03 57.7339 147.634 57.7339 611.588 127.393 127.185 134.999 -1041.12 GPRESSAVG: 1030800 520.128 49.2063 142.858 75.0856 618.428 128.517 127.975 133.237 -1046.36 ENERGY: 1030800 6486.4355 12235.9357 4997.5200 245.2455 -113560.8510 1121.6998 3.0919 0.0000 35049.2654 -53421.6572 307.0799 -88470.9225 -53238.4706 307.9819 -12659.4804 -273.6040 455482.5428 33.4996 30.7318 SMD 1030900 -10.8584 -11.7044 1.46898 0 0 -444.664 PRESSURE: 1030900 -12237 192.713 172.968 192.713 -11893.6 355.744 139.772 358.385 -13453.8 GPRESSURE: 1030900 391.649 259.456 94.546 127.499 493.079 244.049 130.428 192.163 -1303.18 PRESSAVG: 1030900 494.896 66.0298 29.5818 66.0298 550.279 100.304 -1.20652 103.951 -1025.08 GPRESSAVG: 1030900 496.587 69.747 33.6758 70.21 544.481 93.5706 0.0261318 111.621 -1030.1 ENERGY: 1030900 6496.9876 12279.2998 5041.6245 241.6900 -113882.0344 1196.4599 3.4092 0.0000 35223.3869 -53399.1765 308.6054 -88622.5634 -53205.9891 308.5275 -12528.1208 -139.4855 455175.3730 6.6975 3.6562 SMD 1031000 -10.4291 -11.4693 1.89624 0 0 -474.42 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1031000 -11481.4 60.8502 219.197 60.8502 -11870.7 362.734 189.678 366.902 -12900.4 GPRESSURE: 1031000 734.966 66.6115 334.301 112.603 523.046 270.11 170.48 142.44 -1038.3 PRESSAVG: 1031000 587.987 103.534 113.377 103.534 566.045 59.8839 78.5555 63.3057 -1036.95 GPRESSAVG: 1031000 590.549 96.958 110.477 99.8454 558.47 68.3465 77.8144 56.6039 -1039.75 TIMING: 1031000 CPU: 23957.1, 0.0232442/step Wall: 23957.1, 0.0232442/step, 32.0834 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1031000 6479.7085 12279.8438 5025.4336 232.7431 -113233.8944 1002.8718 4.0483 0.0000 34891.2111 -53318.0343 305.6951 -88209.2454 -53137.6611 308.1508 -12084.1966 73.2374 455098.0206 39.0284 36.4225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1031000 WRITING COORDINATES TO DCD FILE AT STEP 1031000 WRITING COORDINATES TO RESTART FILE AT STEP 1031000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1031000 FINISHED WRITING RESTART VELOCITIES SMD 1031100 -10.5288 -11.1962 1.72812 0 0 -462.808 PRESSURE: 1031100 -11381.5 291.687 97.0407 291.687 -11878.2 261.552 58.0493 273.954 -13051.3 GPRESSURE: 1031100 981.715 405.953 179.432 321.601 581.59 181.933 66.9324 161.958 -1022.16 PRESSAVG: 1031100 643.131 37.9627 102.302 37.9627 475.08 78.2342 68.7442 84.7683 -1151.12 GPRESSAVG: 1031100 641.015 39.498 103.735 33.0814 479.19 67.4253 78.8916 87.5822 -1150.35 ENERGY: 1031100 6413.9785 12198.8372 4958.8046 239.8121 -113576.5015 1229.6129 5.0123 0.0000 35238.1106 -53292.3334 308.7344 -88530.4440 -53105.4135 308.3889 -12103.6434 180.3803 453977.4976 -10.9698 -10.0475 SMD 1031200 -10.9363 -11.4716 1.34327 0 0 -436.138 PRESSURE: 1031200 -11406.9 -48.5223 -6.68425 -48.5223 -11539.1 116.025 -38.5531 129.309 -12590.4 GPRESSURE: 1031200 758.471 163.711 114.739 27.504 555.837 -35.2687 145.293 96.6176 -750.67 PRESSAVG: 1031200 741.948 42.8696 49.0624 42.8696 406.896 115.77 13.2089 130.608 -1186.65 GPRESSAVG: 1031200 737.439 43.9691 63.3039 38.0345 406.539 121.438 -0.0142678 127.684 -1185.47 ENERGY: 1031200 6443.8005 12222.8651 5040.8100 240.9070 -113689.6748 1229.5442 4.8478 0.0000 35145.5829 -53361.3174 307.9237 -88506.9002 -53169.0590 308.6656 -11845.4602 187.8795 454739.5775 -12.6004 -13.8293 SMD 1031300 -10.9804 -11.4107 1.35423 0 0 -436.97 PRESSURE: 1031300 -12062.5 -178.409 77.3833 -178.409 -12190.8 19.5716 40.5835 35.0673 -12960.4 GPRESSURE: 1031300 109.206 -65.3816 7.10767 -308.432 102.114 120.812 136.071 62.7016 -1189.87 PRESSAVG: 1031300 634.455 39.2433 94.8204 39.2433 455.974 120.258 63.1866 132.366 -1106.84 GPRESSAVG: 1031300 640.226 52.9661 73.7645 43.8215 461.497 117.867 67.1333 135.864 -1100.8 ENERGY: 1031300 6367.5922 12155.9453 5035.0024 250.0608 -113402.8783 1095.9664 4.9713 0.0000 35076.4345 -53416.9056 307.3179 -88493.3401 -53225.4187 308.3220 -12404.5471 -326.1841 456600.8567 -5.4719 0.3078 SMD 1031400 -11.0106 -11.1542 1.54028 0 0 -449.965 PRESSURE: 1031400 -11841 -64.6198 64.5054 -64.6198 -11373.3 118.677 38.471 112.635 -13195.1 GPRESSURE: 1031400 769.434 -125.892 217.819 -17.8478 846.935 95.1923 -83.9417 200.554 -1097.17 PRESSAVG: 1031400 591.879 51.606 -16.4891 51.606 469.375 53.3663 -48.626 56.463 -1010.04 GPRESSAVG: 1031400 592.213 41.7918 -9.69547 39.5624 467.68 46.1611 -46.858 55.2303 -1014.31 ENERGY: 1031400 6548.0088 12018.4130 5059.8254 255.4495 -113650.3591 1335.3628 3.5397 0.0000 34994.3942 -53435.3659 306.5991 -88429.7601 -53251.7954 308.6900 -12136.4638 173.0679 455549.2352 17.0714 15.1956 SMD 1031500 -11.02 -11.2611 1.22449 0 0 -428.094 PRESSURE: 1031500 -11701.2 278.778 235.344 278.778 -12452 -56.2001 209.638 -53.6664 -13521.2 GPRESSURE: 1031500 469.443 1.71157 116.771 -36.1003 212.119 51.3426 85.2566 85.8402 -1486.67 PRESSAVG: 1031500 667.376 21.2452 7.3097 21.2452 549.612 65.5896 -17.0069 62.6498 -1121.61 GPRESSAVG: 1031500 662.831 15.6145 7.98848 35.9289 541.083 65.2866 -16.6109 68.0768 -1119.5 ENERGY: 1031500 6407.1681 12193.8509 4967.8070 251.1262 -113857.9525 1298.5451 2.9555 0.0000 35205.0376 -53531.4620 308.4446 -88736.4996 -53339.2152 308.3308 -12558.1193 -268.3687 455484.4823 31.7917 28.1391 SMD 1031600 -10.9496 -11.2404 1.46672 0 0 -444.994 PRESSURE: 1031600 -10678.1 -167.156 -354.815 -167.156 -11900.3 240.617 -379.759 245.968 -12867.1 GPRESSURE: 1031600 1110.58 -121.675 -443.119 -234.841 660.505 119.918 -231.916 363.321 -790.569 PRESSAVG: 1031600 599.339 -87.2377 9.35679 -87.2377 522.447 -4.04608 -16.8729 2.77272 -1182.96 GPRESSAVG: 1031600 598.865 -84.5999 6.53003 -89.1944 533.314 6.50343 -15.0303 -10.1553 -1179.67 ENERGY: 1031600 6448.5053 12227.8707 4995.6276 243.9093 -113900.3498 1343.2136 2.6208 0.0000 35127.8003 -53510.8021 307.7679 -88638.6024 -53323.9788 308.2436 -11815.1638 326.8403 456165.8951 -20.3912 -15.8293 SMD 1031700 -11.0748 -11.5789 1.4191 0 0 -441.754 PRESSURE: 1031700 -11441.9 156.974 -505.747 156.974 -12409.3 -274.207 -526.034 -270.663 -14049.3 GPRESSURE: 1031700 543.76 51.9461 -189.212 -8.12451 52.5679 -82.5654 -323.163 -104.649 -1622.24 PRESSAVG: 1031700 695.038 11.4272 -199.486 11.4272 516.051 24.3731 -222.977 30.28 -1191.64 GPRESSAVG: 1031700 697.825 5.6175 -190.57 26.3877 519.993 21.2748 -228.035 36.9405 -1198.35 ENERGY: 1031700 6487.2558 12083.9375 4968.0086 242.8085 -113842.6667 1202.4221 2.3856 0.0000 35295.0732 -53560.7753 309.2335 -88855.8485 -53363.5595 308.0011 -12633.5136 -341.9721 455951.2711 6.4840 6.4885 SMD 1031800 -10.5297 -11.3736 1.70073 0 0 -461.391 PRESSURE: 1031800 -11115.1 235.18 -459.66 235.18 -11889.5 -218.232 -481.988 -212.311 -13906.2 GPRESSURE: 1031800 865.225 116.765 -251.516 14.675 657.618 -112.636 -300.226 -87.8876 -1515.31 PRESSAVG: 1031800 656.088 62.706 3.6141 62.706 491.937 5.50139 -16.2522 11.4302 -1161.59 GPRESSAVG: 1031800 658.847 72.5512 5.69989 45.6272 481.399 10.3494 -12.9308 2.56993 -1158.89 ENERGY: 1031800 6370.2955 12139.9077 5005.9565 267.6053 -113615.1553 1135.8718 2.7311 0.0000 35212.2766 -53480.5107 308.5081 -88692.7873 -53291.5551 308.1165 -12303.6335 2.5097 455867.3785 -4.5226 -6.2135 SMD 1031900 -10.695 -11.4286 2.20113 0 0 -496.228 PRESSURE: 1031900 -10896.4 -124.247 -179.692 -124.247 -11695.2 -281.992 -209.839 -281.101 -12974.9 GPRESSURE: 1031900 1051.2 134.044 -171.303 -129.395 853.96 -211.526 -134.241 -201.688 -1135.58 PRESSAVG: 1031900 701.665 64.773 -21.0899 64.773 527.116 -92.8662 -42.2725 -92.6012 -1218.75 GPRESSAVG: 1031900 694.665 67.1344 -30.1902 63.9707 529.228 -95.0892 -43.483 -89.4352 -1222.27 ENERGY: 1031900 6494.1363 12349.9454 5002.7570 246.3575 -113826.6256 1329.1946 3.7499 0.0000 35011.4152 -53389.0699 306.7482 -88400.4851 -53212.2144 308.7763 -11855.5094 256.5277 455440.6608 3.3427 0.5419 SMD 1032000 -11.0457 -11.572 2.0498 0 0 -485.783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1032000 -11483.2 258.296 -200.723 258.296 -11804.8 -119.767 -235.971 -118.953 -13669.1 GPRESSURE: 1032000 614.563 365.988 -141.378 172.79 337.465 -186.547 -252.53 168.211 -1637.03 PRESSAVG: 1032000 746.616 45.6463 -9.23575 45.6463 528.824 14.0393 -42.8209 16.7016 -1306 GPRESSAVG: 1032000 751.829 47.9303 -15.6225 43.1158 525.232 15.9143 -40.6536 23.6738 -1303.72 TIMING: 1032000 CPU: 23980.5, 0.0233919/step Wall: 23980.5, 0.0233919/step, 32.2809 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1032000 6554.0184 12407.9562 5008.2077 241.3028 -113591.9942 1183.9836 3.8033 0.0000 34784.6066 -53408.1157 304.7611 -88192.7223 -53222.5196 308.1110 -12319.0326 -228.3355 455831.0819 -10.1857 -8.8877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1032000 WRITING COORDINATES TO DCD FILE AT STEP 1032000 WRITING COORDINATES TO RESTART FILE AT STEP 1032000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1032000 FINISHED WRITING RESTART VELOCITIES SMD 1032100 -10.8283 -11.5209 2.11328 0 0 -490.263 PRESSURE: 1032100 -11144.5 371.164 -119.182 371.164 -11125.4 -75.1391 -153.991 -65.4266 -13271.8 GPRESSURE: 1032100 956.085 205.285 -110.782 62.3741 1103.39 -78.6729 -140.938 -165.713 -1189.14 PRESSAVG: 1032100 710.355 142.941 -22.384 142.941 591.481 41.3497 -48.8019 36.8399 -1255.96 GPRESSAVG: 1032100 705.636 138.595 -10.7489 140.352 598.794 40.2078 -62.0408 36.876 -1260.48 ENERGY: 1032100 6432.7878 12256.6861 5077.4028 235.7034 -113657.3691 1336.7548 3.3522 0.0000 34926.8150 -53387.8670 306.0070 -88314.6821 -53199.2869 307.4760 -11847.2267 290.1115 454936.9434 15.2915 14.6512 SMD 1032200 -11.2094 -10.9224 2.06766 0 0 -487.163 PRESSURE: 1032200 -12235 376.472 -198.996 376.472 -12142.8 -435.017 -218.123 -440.625 -13752.1 GPRESSURE: 1032200 113.429 250.038 -62.2604 167.372 181.818 -277.524 -37.8715 -367.654 -1375.92 PRESSAVG: 1032200 638.926 141.727 -43.6733 141.727 577.952 26.2749 -70.6537 28.4238 -1178.01 GPRESSAVG: 1032200 638.655 139.344 -50.7423 140.446 579.138 30.7317 -50.4309 32.5774 -1180.81 ENERGY: 1032200 6586.4240 12127.1500 4968.4265 252.6198 -113468.7030 1062.6496 1.7584 0.0000 34951.0639 -53518.6107 306.2195 -88469.6747 -53341.0644 307.4168 -12709.9460 -360.2229 455334.6320 12.9544 12.3280 LDB: ============= START OF LOAD BALANCING ============== 24029.6 LDB: ============== END OF LOAD BALANCING =============== 24029.6 SMD 1032300 -11.0113 -11.394 1.72752 0 0 -463.6 PRESSURE: 1032300 -11475.7 276.656 200.691 276.656 -12000.4 186.871 181.679 184.204 -13574.2 GPRESSURE: 1032300 607.541 225.211 47.9829 208.865 339.205 143.07 146.417 319.299 -1284.85 PRESSAVG: 1032300 673.955 124.007 35.0432 124.007 637.278 -71.9733 14.4322 -75.8936 -1301.93 GPRESSAVG: 1032300 680.15 120.516 35.7588 133.907 632.988 -85.6039 1.65396 -73.7513 -1290.3 ENERGY: 1032300 6552.4500 12078.3760 5006.9258 262.7213 -113685.4222 1070.3475 1.7335 0.0000 35112.8452 -53600.0230 307.6369 -88712.8682 -53417.2555 307.9874 -12350.0883 -112.7005 455513.8340 3.1001 7.6140 LDB: ============= START OF LOAD BALANCING ============== 24031.9 LDB: TIME 24031.9 LOAD: AVG 1.53895 MAX 1.59558 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25496 LDB: TIME 24031.9 LOAD: AVG 1.53895 MAX 1.59558 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25496 LDB: ============== END OF LOAD BALANCING =============== 24031.9 SMD 1032400 -10.6415 -11.4045 1.98103 0 0 -481.283 PRESSURE: 1032400 -11131.4 145.692 44.7781 145.692 -11902 -200.569 25.7457 -205.826 -13576.7 GPRESSURE: 1032400 761.281 119.619 87.0298 -16.8271 150.066 9.9094 18.6459 -119.336 -1269.85 PRESSAVG: 1032400 709.87 107.514 14.6647 107.514 555.22 84.0521 -2.00546 82.6967 -1293.08 GPRESSAVG: 1032400 705.607 105.996 2.44712 111.186 556.239 84.2348 13.0887 80.2944 -1289.89 ENERGY: 1032400 6462.9012 12256.4021 4988.6410 261.9853 -113938.0733 1297.2662 2.7012 0.0000 34989.5212 -53678.6553 306.5564 -88668.1765 -53494.9040 307.7661 -12203.3630 -119.5002 456199.3860 -9.3285 -9.3465 SMD 1032500 -10.7023 -11.4046 2.15406 0 0 -493.374 PRESSURE: 1032500 -11661.8 82.2829 -178.773 82.2829 -12435 379.39 -192.045 369.959 -13372 GPRESSURE: 1032500 473.387 214.688 66.4078 164.448 -103.816 448.429 23.6289 325.408 -1007.63 PRESSAVG: 1032500 632.2 36.3433 133.064 36.3433 547.266 -57.6141 115.023 -66.4171 -1163.69 GPRESSAVG: 1032500 640.935 45.2886 144.607 28.573 541.578 -54.6196 102.924 -66.5273 -1165.46 ENERGY: 1032500 6466.4958 12259.6305 5040.3248 242.4105 -113953.0126 1327.6431 2.1619 0.0000 34921.1044 -53693.2417 305.9570 -88614.3460 -53509.6224 307.5416 -12489.5972 -212.6850 456238.1032 5.2577 5.6844 SMD 1032600 -10.8194 -11.2991 1.72972 0 0 -463.961 PRESSURE: 1032600 -11021.7 -95.3098 -256.737 -95.3098 -11744.5 98.224 -270.306 88.5146 -12764.5 GPRESSURE: 1032600 1125.52 69.5174 -201.949 -145.947 576.653 70.5417 -39.12 146.017 -665.958 PRESSAVG: 1032600 699.296 19.7815 -87.0508 19.7815 450.016 59.3748 -101.49 49.0337 -1132.18 GPRESSAVG: 1032600 698.209 16.0244 -85.3043 20.6636 454.144 62.9166 -100.879 51.6005 -1129.1 ENERGY: 1032600 6372.2244 12107.7102 4972.1847 237.5022 -113840.9677 1325.4408 2.4687 0.0000 35087.7434 -53735.6932 307.4170 -88823.4367 -53549.8338 306.9805 -11843.5788 345.4064 455401.5759 5.7123 7.7504 SMD 1032700 -11.1153 -11.1921 1.52519 0 0 -449.82 PRESSURE: 1032700 -11720.7 -161.884 -195.983 -161.884 -12047.9 -21.0306 -205.97 -38.4358 -13598.6 GPRESSURE: 1032700 707.168 -48.9249 -212.363 -85.8031 290.199 17.6601 -234.405 23.5855 -1442.98 PRESSAVG: 1032700 683.869 33.9731 10.73 33.9731 499.538 -14.0517 -0.3547 -27.2224 -1129.11 GPRESSAVG: 1032700 686.792 39.7795 -0.553623 40.5276 496.263 -10.5623 -6.93991 -31.3931 -1138.73 ENERGY: 1032700 6449.8197 12220.6401 5007.3912 249.0943 -113905.5729 1327.2235 2.6037 0.0000 34822.0277 -53826.7728 305.0889 -88648.8005 -53635.3733 306.8546 -12455.7505 -148.5360 455910.2780 18.0981 14.7748 SMD 1032800 -10.5735 -11.461 1.43758 0 0 -443.803 PRESSURE: 1032800 -11542.9 373.818 -69.7049 373.818 -12198 -138.304 -85.0936 -154.6 -13309.7 GPRESSURE: 1032800 867.434 475.646 -34.6383 163.037 479.133 9.04719 -24.3132 98.8378 -995.175 PRESSAVG: 1032800 732.788 101.735 -105.867 101.735 362.238 -59.9772 -121.433 -73.6958 -1105.03 GPRESSAVG: 1032800 726.522 105.187 -89.7523 88.9285 367.288 -61.1866 -119.031 -69.254 -1097.82 ENERGY: 1032800 6527.2273 12163.8949 5051.1969 259.3149 -114172.6755 1438.6575 4.0674 0.0000 34838.5936 -53889.7229 305.2341 -88728.3165 -53707.3404 306.6758 -12350.2001 117.1306 455820.1352 -3.3344 -1.3352 SMD 1032900 -11.1569 -11.0893 1.42546 0 0 -443.03 PRESSURE: 1032900 -11298.6 232.339 -1.91823 232.339 -11923.8 49.5401 -4.66277 29.5443 -13201.4 GPRESSURE: 1032900 690.358 195.24 41.2737 130.844 420.805 246.024 -57.7244 157.762 -1109.88 PRESSAVG: 1032900 690.323 167.264 -92.1221 167.264 517.114 2.00587 -102.868 -14.9323 -1222.37 GPRESSAVG: 1032900 682.425 147.023 -94.8658 174.022 519.02 5.56145 -97.3162 -28.924 -1226.55 ENERGY: 1032900 6344.1267 12262.0443 4990.7720 263.9649 -113761.2712 1224.2778 2.6016 0.0000 34786.4269 -53887.0571 304.7770 -88673.4840 -53699.7238 306.4830 -12141.2685 0.4295 456627.3041 -4.9790 -8.3683 SMD 1033000 -10.7817 -11.1149 1.58458 0 0 -454.155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1033000 -11244.8 24.5747 164.31 24.5747 -11698.1 -39.2446 161.087 -58.1166 -13255.2 GPRESSURE: 1033000 910.704 -34.3405 359.715 11.0649 648.226 -5.23323 130.165 180.462 -1131.42 PRESSAVG: 1033000 652.039 50.1297 -67.6337 50.1297 502.179 -16.4761 -70.7745 -37.914 -1047.67 GPRESSAVG: 1033000 661.814 55.6128 -74.1294 59.1264 493.524 -34.8914 -69.0995 -29.029 -1050.44 TIMING: 1033000 CPU: 24003.8, 0.0232445/step Wall: 24003.8, 0.0232445/step, 32.0709 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1033000 6350.3250 11938.0221 4991.1448 237.0469 -114198.5063 1626.0160 2.6417 0.0000 35164.5305 -53888.7792 308.0897 -89053.3098 -53706.1743 306.6382 -12066.0077 142.5034 455513.7759 35.5151 34.9677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1033000 WRITING COORDINATES TO DCD FILE AT STEP 1033000 WRITING COORDINATES TO RESTART FILE AT STEP 1033000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1033000 FINISHED WRITING RESTART VELOCITIES SMD 1033100 -10.8247 -11.463 1.69916 0 0 -462.186 PRESSURE: 1033100 -10772.2 398.503 194.473 398.503 -11666.4 251.035 195.388 240.734 -13659.8 GPRESSURE: 1033100 1151.22 351.839 293.689 330.146 509.978 139.876 325.375 119.752 -1272.94 PRESSAVG: 1033100 706.469 178.63 50.1978 178.63 530.061 1.0162 50.5562 -15.0719 -1170.54 GPRESSAVG: 1033100 711.675 184.325 55.065 169.369 528.558 5.23782 42.3638 -17.3563 -1168.22 ENERGY: 1033100 6395.3642 12164.9200 4985.8233 238.2459 -114189.9550 1504.5938 1.8314 0.0000 34982.9415 -53916.2348 306.4988 -88899.1763 -53737.5155 306.9982 -12032.8125 129.4192 454611.7950 21.9967 24.0049 SMD 1033200 -11.0145 -11.2504 1.25015 0 0 -431.058 PRESSURE: 1033200 -11581.8 244.683 -54.1352 244.683 -11879.2 169.594 -59.017 158.687 -13393.6 GPRESSURE: 1033200 350.906 174.931 -1.7298 86.9338 129.961 17.053 19.6546 62.4309 -1277.55 PRESSAVG: 1033200 744.093 94.8083 48.96 94.8083 484.616 53.5076 49.0127 40.8581 -1252.78 GPRESSAVG: 1033200 733.356 102.978 48.1286 95.8729 495.406 63.5114 59.6164 42.7108 -1252.97 ENERGY: 1033200 6424.4067 12112.9409 5041.9499 253.2192 -113630.8269 1134.9556 2.5828 0.0000 34822.4360 -53838.3359 305.0925 -88660.7719 -53653.4493 306.2946 -12284.8615 -265.5607 455976.3435 -8.0228 -8.0689 SMD 1033300 -10.5898 -11.4268 1.9834 0 0 -482.073 PRESSURE: 1033300 -11670.2 167.754 128.273 167.754 -11639.8 311.201 129.082 282.563 -13215.5 GPRESSURE: 1033300 557.393 229.331 -24.6573 202.025 899.466 171.013 82.3291 -32.2778 -813.431 PRESSAVG: 1033300 724.026 167.27 92.1273 167.27 540.355 94.1844 88.0008 80.4703 -1173.23 GPRESSAVG: 1033300 732.233 154.582 86.272 160.63 541.265 91.0272 70.8422 75.4896 -1173.59 ENERGY: 1033300 6345.9845 12141.4507 5067.1817 237.3455 -113896.3737 1326.7834 3.5972 0.0000 34928.9139 -53845.1168 306.0254 -88774.0307 -53658.6370 307.3320 -12175.1744 214.4758 454209.0771 30.3828 33.3016 SMD 1033400 -10.7356 -11.3525 1.09469 0 0 -420.396 PRESSURE: 1033400 -11599.8 173.136 302.318 173.136 -11537.7 332.461 310.314 320.172 -13613.7 GPRESSURE: 1033400 831.271 177.378 95.6998 136.782 837.454 198.047 237.399 265.038 -1155.18 PRESSAVG: 1033400 692.845 44.1817 50.5931 44.1817 554.225 138.561 56.8655 121.216 -1292.49 GPRESSAVG: 1033400 689.543 45.6207 54.577 49.6085 546.609 133.381 66.4891 117.753 -1290.19 ENERGY: 1033400 6452.0630 12118.7919 5060.5343 240.0585 -114095.6263 1485.2746 3.5126 0.0000 34939.4345 -53795.9569 306.1176 -88735.3914 -53611.3936 306.6130 -12250.3861 171.1807 454463.3192 -15.1400 -18.0121 SMD 1033500 -10.9377 -11.3203 1.42785 0 0 -443.613 PRESSURE: 1033500 -11344.9 375.966 97.7733 375.966 -11744.6 388.922 100.376 383.048 -13788.4 GPRESSURE: 1033500 875.287 227.772 155.869 171.938 469.267 181.229 222.784 341.804 -1295.82 PRESSAVG: 1033500 735.343 125.02 24.16 125.02 564.849 -9.40211 28.5061 -18.6848 -1315.65 GPRESSAVG: 1033500 731.176 124.916 28.6031 127.453 566.747 -12.5257 29.8805 -6.91552 -1315.41 ENERGY: 1033500 6414.3204 12121.3961 5076.1377 235.4635 -113703.0762 1289.9385 1.4188 0.0000 34750.3222 -53814.0791 304.4607 -88564.4013 -53630.4140 306.3829 -12292.6197 16.2460 454799.6918 -5.1514 -5.8292 SMD 1033600 -10.459 -11.146 1.43856 0 0 -444.426 PRESSURE: 1033600 -11628 200.454 -5.71848 200.454 -11890.5 260.935 -7.68236 246.069 -13806.5 GPRESSURE: 1033600 414.522 115.988 132.234 140.999 374.643 151.276 172.345 237.364 -1431.01 PRESSAVG: 1033600 760.646 44.9205 68.9261 44.9205 518.86 -56.9199 68.9071 -67.302 -1216.1 GPRESSAVG: 1033600 758.992 35.645 63.0001 43.0892 526.828 -53.8794 62.6901 -67.8428 -1222.28 ENERGY: 1033600 6324.8462 12206.2179 5063.5806 247.2825 -113705.3657 1183.4178 1.2255 0.0000 34985.3420 -53693.4533 306.5198 -88678.7953 -53505.4718 307.4427 -12441.6572 -213.9484 455496.6051 21.1340 21.1813 SMD 1033700 -10.4892 -11.1076 1.68014 0 0 -461.281 PRESSURE: 1033700 -12117.3 -74.4175 -356.974 -74.4175 -11706.9 214.467 -355.247 214.377 -13850.3 GPRESSURE: 1033700 134.957 -26.2107 -93.7613 -48.7323 355.471 118.31 -2.81043 172.657 -1671.75 PRESSAVG: 1033700 725.866 17.2985 35.3112 17.2985 538.351 -0.667899 36.4796 -10.2013 -1250.62 GPRESSAVG: 1033700 727.605 40.8056 31.0163 24.4694 538.057 -9.18002 40.8477 -12.46 -1254.15 ENERGY: 1033700 6483.7761 12257.8281 5035.2182 228.1206 -113633.9000 1020.1419 1.2212 0.0000 34864.6146 -53742.9793 305.4621 -88607.5939 -53562.2561 307.0288 -12558.1834 -393.7730 456585.6614 4.5322 3.8380 SMD 1033800 -10.6376 -10.9666 1.74107 0 0 -465.583 PRESSURE: 1033800 -11875.2 168.207 -148.819 168.207 -11807.5 38.0498 -149.12 43.4827 -13570.9 GPRESSURE: 1033800 659.562 84.2638 85.8319 165.429 628.571 105.426 -18.8188 3.24583 -1201.53 PRESSAVG: 1033800 700.242 98.2492 -38.3668 98.2492 531.977 -196.093 -39.2545 -191.271 -1179.83 GPRESSAVG: 1033800 707.782 93.4007 -25.2972 96.4561 523.72 -181.294 -47.8615 -188.814 -1174.06 ENERGY: 1033800 6422.1183 12131.0862 5024.8600 242.2890 -113723.5211 1399.2449 1.3028 0.0000 34812.9832 -53689.6367 305.0097 -88502.6199 -53510.4953 305.8259 -12417.8823 28.8666 455694.7168 17.4629 19.1481 SMD 1033900 -10.818 -11.2 1.84183 0 0 -472.654 PRESSURE: 1033900 -11891.2 146.52 -13.5486 146.52 -11803.2 -129.712 -21.7168 -136.405 -13721.7 GPRESSURE: 1033900 424.231 145.095 50.0467 191.454 591.303 10.1347 -51.7274 -212.8 -1315.32 PRESSAVG: 1033900 726.92 60.3278 17.7855 60.3278 501.436 15.8277 10.2803 16.272 -1217.9 GPRESSAVG: 1033900 714.932 58.6906 10.4178 54.3648 502.321 19.2304 12.6653 13.6278 -1210.83 ENERGY: 1033900 6336.1488 12159.9367 5052.4131 250.4242 -113565.1010 1126.3466 2.0632 0.0000 34982.7231 -53655.0453 306.4969 -88637.7684 -53472.5262 306.9199 -12472.0076 -99.9285 455436.8980 3.4843 2.1404 SMD 1034000 -10.553 -11.2963 1.58973 0 0 -455.208 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1034000 -11610 -453.699 -123.041 -453.699 -11267.4 -328.504 -128.485 -341.954 -13342.7 GPRESSURE: 1034000 460.603 -97.9997 -288.263 -137.853 634.001 -235.682 -139.634 -338.92 -1135.68 PRESSAVG: 1034000 573.508 37.6867 37.5156 37.6867 576.75 -111.708 32.7749 -123.407 -1135.25 GPRESSAVG: 1034000 573.105 31.668 33.4145 39.4273 578.97 -114.88 42.9816 -120.644 -1145.99 TIMING: 1034000 CPU: 24027, 0.0232612/step Wall: 24027, 0.0232612/step, 32.0875 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1034000 6363.0177 12140.5293 5087.8017 234.3852 -113634.9989 1226.3238 2.8819 0.0000 34925.0727 -53654.9866 305.9918 -88580.0593 -53470.3367 306.8741 -12073.3522 -13.6925 454855.0958 5.0011 2.0282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1034000 WRITING COORDINATES TO DCD FILE AT STEP 1034000 WRITING COORDINATES TO RESTART FILE AT STEP 1034000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1034000 FINISHED WRITING RESTART VELOCITIES SMD 1034100 -10.4282 -11.2118 1.64144 0 0 -458.87 PRESSURE: 1034100 -11499.3 -56.8135 -633.141 -56.8135 -11320.5 -293.085 -631.988 -311.768 -13111.2 GPRESSURE: 1034100 463.397 128.214 -324.615 72.8751 419.795 -0.47784 -452.658 -187.407 -1098.75 PRESSAVG: 1034100 518.059 28.1437 -48.1227 28.1437 606.052 10.7586 -51.8584 -1.98578 -1113.5 GPRESSAVG: 1034100 520.476 36.434 -40.9272 26.9301 601.944 19.5809 -60.1657 -5.52199 -1111.53 ENERGY: 1034100 6312.3902 12182.7482 5021.5899 251.6578 -113538.6339 1123.3354 2.6994 0.0000 35089.9989 -53554.2140 307.4367 -88644.2129 -53367.4589 307.4288 -11977.0007 -71.8509 455482.9933 3.5376 3.6302 SMD 1034200 -10.5916 -11.1675 1.78762 0 0 -469.096 PRESSURE: 1034200 -11703.7 236.117 -66.0882 236.117 -11399.4 -20.0643 -62.5755 -20.6231 -13597.3 GPRESSURE: 1034200 337.312 285.35 33.4655 283.83 533.454 -61.4192 -156.252 29.8621 -1444.43 PRESSAVG: 1034200 590.893 34.8516 -62.2626 34.8516 607.374 -25.4941 -63.7433 -30.3884 -1162.5 GPRESSAVG: 1034200 590.252 18.4875 -60.5838 43.005 617.592 -42.6501 -61.61 -28.6537 -1157.53 ENERGY: 1034200 6343.2946 12122.2581 5051.9214 249.3811 -113887.6428 1459.3352 1.8718 0.0000 35165.3423 -53494.2383 308.0969 -88659.5806 -53305.6194 307.7161 -12233.4672 -191.2211 454946.9269 11.9210 16.7706 SMD 1034300 -10.8226 -11.1493 1.71492 0 0 -464.114 PRESSURE: 1034300 -11604.5 101.433 -18.6301 101.433 -11051.7 -407.691 -6.70672 -416.485 -13429.1 GPRESSURE: 1034300 731.416 24.9027 -153.953 122.197 870.32 -220.314 -14.4625 -143.634 -1160.05 PRESSAVG: 1034300 496.36 49.6636 -141.569 49.6636 710.769 43.4695 -133.233 38.0033 -1125.8 GPRESSAVG: 1034300 505.506 46.0075 -139.273 47.1939 710.187 45.633 -127.826 44.1661 -1122.51 ENERGY: 1034300 6402.3932 12139.7552 5010.9301 237.6642 -113810.7776 1421.9581 2.0148 0.0000 35177.5007 -53418.5612 308.2034 -88596.0619 -53230.2280 308.7032 -12028.4029 147.2290 455391.4977 27.1083 31.0596 SMD 1034400 -10.9183 -10.9996 1.74071 0 0 -465.976 PRESSURE: 1034400 -12359.9 -24.78 -43.7311 -24.78 -11594.5 -206.449 -41.0458 -226.25 -13662.2 GPRESSURE: 1034400 559.08 153.946 180.411 90.7547 700.002 -183.328 97.4714 -156.489 -1245.96 PRESSAVG: 1034400 506.593 67.2649 -61.5425 67.2649 574.377 -202.593 -54.4634 -217.12 -1197.7 GPRESSAVG: 1034400 510.038 86.2439 -67.315 57.0069 575.876 -196.824 -58.5766 -219.853 -1208.73 ENERGY: 1034400 6432.9954 12215.0667 5038.4204 266.3169 -113752.9447 1224.6020 1.6175 0.0000 35218.1462 -53355.7796 308.5595 -88573.9257 -53174.6491 308.2377 -12538.8860 4.3739 455212.5211 -38.9091 -40.9397 SMD 1034500 -10.9009 -11.2707 1.7448 0 0 -466.329 PRESSURE: 1034500 -12040.7 -33.7156 -607.251 -33.7156 -11155.6 218.613 -604.332 218.544 -12759.2 GPRESSURE: 1034500 700.388 44.3975 -414.401 94.6901 1295.09 169.423 -290.494 63.5735 -682.72 PRESSAVG: 1034500 341.963 -12.224 -88.3511 -12.224 691.599 -50.6213 -85.692 -59.7787 -1055.07 GPRESSAVG: 1034500 338.253 -20.6096 -91.7707 -7.10983 691.875 -54.6283 -83.0998 -69.3909 -1053.64 ENERGY: 1034500 6382.2637 12354.3372 5091.0641 269.4918 -114061.7795 1599.1641 0.9375 0.0000 34935.1007 -53429.4204 306.0796 -88364.5211 -53249.2202 308.4421 -11985.1707 437.5843 454916.3486 -7.1699 -7.8374 SMD 1034600 -10.7984 -11.0237 1.64978 0 0 -459.797 PRESSURE: 1034600 -12699.7 20.511 91.6918 20.511 -11710 14.3125 99.5918 19.4282 -13025 GPRESSURE: 1034600 259.208 10.2473 149.082 -9.88499 716.437 22.0405 73.8491 96.9461 -867.133 PRESSAVG: 1034600 381.883 -6.00804 -127.129 -6.00804 721.309 -49.5461 -122.536 -48.0476 -1001.02 GPRESSAVG: 1034600 377.936 -4.08194 -114.339 -11.326 712.224 -48.126 -126.159 -46.2229 -1000.87 ENERGY: 1034600 6346.6214 12237.3006 5052.7088 249.7449 -113745.7742 1346.4543 1.5037 0.0000 35030.7274 -53480.7131 306.9174 -88511.4405 -53294.2267 308.3784 -12478.2081 36.1708 454953.4204 34.0578 29.7642 SMD 1034700 -10.9883 -11.0632 1.76159 0 0 -467.635 PRESSURE: 1034700 -12028.3 -81.5155 41.7804 -81.5155 -11434.7 94.5608 48.3366 98.4489 -12544 GPRESSURE: 1034700 626.491 -123.173 -170.735 -53.6451 559.857 42.3827 -28.6016 205.724 -558.971 PRESSAVG: 1034700 426.879 78.6384 -53.8434 78.6384 639.809 0.150063 -47.413 5.57247 -996.045 GPRESSAVG: 1034700 427.004 78.1615 -66.28 82.1703 631.028 0.785544 -37.7986 13.5549 -987.887 ENERGY: 1034700 6349.5139 12280.3924 5046.8240 269.4872 -113762.7160 1160.9980 2.5070 0.0000 35218.9943 -53433.9992 308.5669 -88652.9935 -53248.1524 308.3985 -12002.3181 209.1256 454956.3431 23.5478 23.3815 SMD 1034800 -10.9859 -11.4641 1.47826 0 0 -448.019 PRESSURE: 1034800 -11642.8 -17.5048 -132.49 -17.5048 -10683.6 14.7982 -127.488 22.6963 -12725.1 GPRESSURE: 1034800 821.432 -187.885 2.76554 129.761 974.094 6.31451 50.2217 -34.5943 -488.015 PRESSAVG: 1034800 456.822 13.0343 -64.4134 13.0343 699.348 -10.3759 -58.8528 -2.17562 -1125.64 GPRESSAVG: 1034800 455.035 14.5938 -67.804 21.819 707.463 -0.902802 -60.2793 -13.4776 -1136.31 ENERGY: 1034800 6334.4634 12232.7770 5083.1903 252.3751 -114050.8156 1546.1127 3.2457 0.0000 35200.8652 -53397.7862 308.4081 -88598.6514 -53217.0650 309.1406 -11683.8597 435.8373 454002.7010 10.1752 8.7296 SMD 1034900 -10.5808 -11.424 1.81771 0 0 -471.673 PRESSURE: 1034900 -12130.4 137.588 -279.878 137.588 -11132.7 245.025 -278.597 245.236 -13444.7 GPRESSURE: 1034900 473.141 66.194 -148.289 -145.369 595.847 220.814 -66.022 71.7626 -1259.41 PRESSAVG: 1034900 459.62 61.0823 52.4091 61.0823 616.21 -0.0903712 56.1583 0.0151517 -1127.54 GPRESSAVG: 1034900 460.63 60.0934 52.1074 49.2783 624.823 -12.2008 55.2969 3.13942 -1130.18 ENERGY: 1034900 6353.0141 12283.5971 5006.3351 249.1664 -113795.5536 1315.0790 3.7306 0.0000 35326.4939 -53258.1374 309.5088 -88584.6313 -53073.5723 309.3187 -12235.9209 -63.4750 454157.0662 -17.2363 -14.9077 SMD 1035000 -10.757 -11.3671 2.38486 0 0 -511.147 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1035000 -11265.7 -60.9732 -224.337 -60.9732 -11432.7 42.3621 -219.553 34.3671 -13385.3 GPRESSURE: 1035000 574.885 52.5872 7.69555 -5.18199 803.786 -69.0254 -39.5546 125.807 -1129.93 PRESSAVG: 1035000 509.763 -56.7355 -43.955 -56.7355 791.548 72.6211 -43.7722 69.4682 -1232.15 GPRESSAVG: 1035000 511.83 -42.5644 -32.2398 -55.0734 786.265 75.3904 -47.7228 80.3077 -1229.71 TIMING: 1035000 CPU: 24050.2, 0.0231911/step Wall: 24050.2, 0.0231911/step, 31.9843 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1035000 6436.7608 12146.6227 5033.8017 246.2553 -113857.1277 1482.1352 2.5032 0.0000 35261.7823 -53247.2666 308.9418 -88509.0489 -53062.7061 309.5846 -12027.9020 82.9138 454645.4257 23.0542 22.7940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1035000 WRITING COORDINATES TO DCD FILE AT STEP 1035000 WRITING COORDINATES TO RESTART FILE AT STEP 1035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1035000 FINISHED WRITING RESTART VELOCITIES SMD 1035100 -10.6713 -11.4944 1.56735 0 0 -454.417 PRESSURE: 1035100 -11284.9 136.826 -272.467 136.826 -12305.2 -72.7748 -276.501 -81.2069 -13952.7 GPRESSURE: 1035100 701.557 10.1986 -64.1059 171.109 456.028 -100.339 -142.485 -95.953 -1613.72 PRESSAVG: 1035100 573.538 28.9981 -135.114 28.9981 628.585 18.9507 -133.834 10.0364 -1174.79 GPRESSAVG: 1035100 564.328 20.5492 -141.143 32.0147 629.392 29.9192 -137.022 -5.32509 -1163.23 ENERGY: 1035100 6397.5281 12213.8276 5066.6380 257.3367 -113750.8696 1298.6146 2.3310 0.0000 35288.2294 -53226.3643 309.1735 -88514.5937 -53042.2583 309.6020 -12514.2393 -152.0436 456003.2217 9.1114 10.1640 SMD 1035200 -10.9175 -11.2433 2.12718 0 0 -493.383 PRESSURE: 1035200 -11647.3 160.345 -334.939 160.345 -11514.4 -212.842 -336.242 -222.218 -12848.1 GPRESSURE: 1035200 688.109 89.8821 -197.587 102.109 717.541 -84.0934 -249.47 -184.239 -761.547 PRESSAVG: 1035200 598.806 28.4226 -142.047 28.4226 557.479 -5.79379 -145.492 -13.5773 -1220.75 GPRESSAVG: 1035200 612.377 26.8929 -134.392 32.3455 557.108 -19.7961 -149.164 -8.97115 -1231.73 ENERGY: 1035200 6357.1596 12271.4086 5093.1495 250.2495 -113686.5383 1288.6598 4.6923 0.0000 35149.7963 -53271.4227 307.9607 -88421.2191 -53090.2011 308.4262 -12003.2819 214.7014 455080.8577 -21.4886 -20.7477 SMD 1035300 -10.9767 -11.1327 2.00417 0 0 -484.906 PRESSURE: 1035300 -11737.6 154.516 -126.619 154.516 -11791.4 128.037 -122.351 119.23 -13220.3 GPRESSURE: 1035300 760.244 192.724 -323.115 128.318 455.564 25.6926 -140.425 106.563 -1086.45 PRESSAVG: 1035300 604.997 89.0118 -118.196 89.0118 581.941 -58.6098 -118.039 -67.9272 -1135.34 GPRESSAVG: 1035300 606.708 87.6557 -127.693 76.0312 576.848 -47.0076 -101.328 -80.5289 -1128.12 ENERGY: 1035300 6249.3350 12253.6666 5078.1644 246.3500 -113587.0691 1127.1974 4.8235 0.0000 35441.1160 -53186.4162 310.5130 -88627.5322 -52996.4369 309.7435 -12249.7888 43.1197 454591.2094 17.1990 18.4797 SMD 1035400 -10.525 -11.6174 1.98228 0 0 -483.454 PRESSURE: 1035400 -12089.1 181.428 390.911 181.428 -11609.5 -123.554 404.049 -144.753 -12691.4 GPRESSURE: 1035400 630.812 219.712 222.135 279.764 660.562 -161.402 321.533 -89.8247 -778.381 PRESSAVG: 1035400 531.029 102.904 -7.72676 102.904 594.347 55.3047 -0.815223 40.9526 -1183.15 GPRESSAVG: 1035400 530.569 110.612 -4.6065 107.882 594.919 52.9082 -5.14845 48.9417 -1188.86 ENERGY: 1035400 6361.8545 12230.4634 5049.4067 264.4056 -113611.2701 1150.9760 5.9671 0.0000 35307.6845 -53240.5122 309.3440 -88548.1968 -53058.7391 308.2320 -12130.0042 170.9980 454459.9095 -19.2578 -21.1250 SMD 1035500 -10.7282 -10.9892 2.08899 0 0 -490.938 PRESSURE: 1035500 -12170.5 1.90864 14.2588 1.90864 -11985.6 -143.045 20.7647 -161.223 -13671.8 GPRESSURE: 1035500 244.134 -37.0159 157.805 54.7732 247.046 -134.937 -51.9859 21.4703 -1527.17 PRESSAVG: 1035500 591.381 -5.44311 -29.0711 -5.44311 500.403 77.9076 -21.7665 61.4685 -1041.81 GPRESSAVG: 1035500 586.958 -14.8914 -35.091 -6.00563 510.892 71.6846 -36.039 56.4716 -1044.04 ENERGY: 1035500 6375.6358 12141.9127 5079.5494 248.6406 -113692.6453 1176.6546 4.5105 0.0000 35454.7735 -53210.9681 310.6327 -88665.7417 -53025.0520 309.7158 -12609.2908 -345.3317 454529.1507 16.6587 17.9383 SMD 1035600 -10.5334 -11.0756 1.68816 0 0 -463.158 PRESSURE: 1035600 -10607.8 135.228 21.9792 135.228 -10963 -254.148 28.068 -257.801 -12370 GPRESSURE: 1035600 1342.51 59.4352 212.904 134.744 1087.43 -205.636 89.115 -122.175 -495.181 PRESSAVG: 1035600 614.541 57.8833 55.8532 57.8833 543.989 -157.191 63.8101 -168.333 -1126.03 GPRESSAVG: 1035600 606.006 52.9268 64.2808 63.7048 541.06 -159.304 62.7501 -154.689 -1125.04 ENERGY: 1035600 6377.1567 12350.8102 5050.8238 231.8981 -113412.7509 1173.0840 4.6673 0.0000 35059.7164 -53164.5945 307.1714 -88224.3109 -52981.0251 308.7429 -11313.5835 644.9174 453996.7300 10.8330 7.3406 SMD 1035700 -11.3349 -11.1629 2.08877 0 0 -491.061 PRESSURE: 1035700 -11643.5 112.425 246.54 112.425 -11971 -211.871 255.515 -212.69 -13326.9 GPRESSURE: 1035700 687.305 18.5666 246.271 101.935 142.699 -122.434 167.787 -138.647 -1176.75 PRESSAVG: 1035700 500.617 4.73984 -38.3919 4.73984 515.433 -141.93 -32.7289 -142.372 -972.491 GPRESSAVG: 1035700 507.301 11.8914 -44.5912 3.68356 512.979 -143.678 -29.1141 -141.735 -967.849 ENERGY: 1035700 6420.7874 12384.5902 5060.6786 271.8398 -113803.3630 1238.5974 4.2222 0.0000 35236.6821 -53185.9654 308.7219 -88422.6475 -53001.6030 309.1335 -12313.7995 -115.5820 454003.5758 14.5196 17.4772 SMD 1035800 -11.0449 -10.9653 2.01191 0 0 -485.791 PRESSURE: 1035800 -11478.1 259.78 230.105 259.78 -11625.9 -60.2503 234.136 -61.4251 -13308.8 GPRESSURE: 1035800 681.543 161.74 129.996 177.929 785.518 -72.7997 107.654 36.0625 -1287.41 PRESSAVG: 1035800 606.329 56.3277 -20.2347 56.3277 584.249 -120.109 -13.5694 -120.21 -1159.5 GPRESSAVG: 1035800 603.102 55.0033 -15.052 47.2858 578.591 -115.068 -17.3916 -117.957 -1155.29 ENERGY: 1035800 6418.6390 12280.5747 5070.7837 268.5737 -113646.8531 1155.4771 3.6545 0.0000 35248.4414 -53200.7089 308.8249 -88449.1503 -53012.4685 309.4961 -12137.6234 59.8831 454770.8385 10.3605 8.8014 SMD 1035900 -10.3553 -11.5205 1.91356 0 0 -479.027 PRESSURE: 1035900 -11682.5 235.057 -0.906957 235.057 -12315.5 73.0797 11.6527 70.0728 -13626.5 GPRESSURE: 1035900 533.637 154.875 -138.554 112.271 300.032 154.473 -148.186 114.405 -1320.42 PRESSAVG: 1035900 629.249 75.4315 -37.8775 75.4315 527.95 17.2892 -32.1123 16.2295 -1171.71 GPRESSAVG: 1035900 629.678 76.8778 -36.8326 86.7887 535.288 18.4926 -26.6771 11.0397 -1167.61 ENERGY: 1035900 6454.1764 12332.0252 5017.8472 262.8999 -113552.7862 939.8057 2.8500 0.0000 35368.5828 -53174.5989 309.8775 -88543.1817 -52983.9900 309.4606 -12541.4998 -162.2491 455625.1485 -4.8387 -0.8812 SMD 1036000 -11.1235 -11.0224 1.19986 0 0 -429.509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1036000 -11434.4 18.8842 -591.048 18.8842 -12000.3 -295.376 -583.304 -290.021 -13507.4 GPRESSURE: 1036000 626.187 -13.4142 -436.179 58.8549 582.533 -265.041 -342.053 -239.783 -1370.47 PRESSAVG: 1036000 662.84 102.884 -43.3781 102.884 668.579 -63.648 -36.1361 -59.9632 -1238.05 GPRESSAVG: 1036000 653.956 100.562 -56.3055 98.4571 676.652 -60.984 -30.1751 -60.7962 -1247.4 TIMING: 1036000 CPU: 24073.4, 0.0232088/step Wall: 24073.4, 0.0232088/step, 32.0024 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1036000 6379.2339 12282.3327 5124.6013 234.5842 -113648.0138 1230.4271 3.4057 0.0000 35198.1674 -53195.2615 308.3845 -88393.4289 -53009.6819 308.9073 -12314.0200 -53.9163 456209.1972 31.1229 27.7359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1036000 WRITING COORDINATES TO DCD FILE AT STEP 1036000 WRITING COORDINATES TO RESTART FILE AT STEP 1036000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1036000 FINISHED WRITING RESTART VELOCITIES SMD 1036100 -11.601 -10.7157 1.23724 0 0 -432.176 PRESSURE: 1036100 -11459.3 41.5284 -94.2679 41.5284 -11856.9 -550.902 -90.511 -542.198 -14294.1 GPRESSURE: 1036100 559.626 -152.252 0.702658 39.751 541.9 -219.191 187.954 -175.09 -1780.59 PRESSAVG: 1036100 635.842 31.4835 75.3469 31.4835 666.062 -45.1558 76.7318 -36.1886 -1240.47 GPRESSAVG: 1036100 638.531 28.1377 85.9595 30.4103 652.063 -48.2028 76.6016 -40.7755 -1239.67 ENERGY: 1036100 6373.2304 12262.0635 5096.2694 256.8864 -113892.0705 1296.2472 3.6665 0.0000 35363.4501 -53240.2569 309.8326 -88603.7070 -53051.8696 309.0158 -12536.7571 -226.3556 455456.4393 20.4771 16.9732 SMD 1036200 -11.3295 -10.9527 1.06505 0 0 -420.282 PRESSURE: 1036200 -11685.3 29.4702 -5.80748 29.4702 -11885.4 -303.817 -2.28319 -294.426 -14346.7 GPRESSURE: 1036200 353.054 -116.057 116.814 -55.2801 335.699 -108.323 140.017 -201.526 -1972.28 PRESSAVG: 1036200 625.718 98.5417 -31.1499 98.5417 646.076 -61.7867 -24.2838 -54.2114 -1312.72 GPRESSAVG: 1036200 629.657 98.8878 -33.5606 97.5156 641.682 -65.1443 -35.4487 -48.4012 -1314.23 ENERGY: 1036200 6381.8134 12299.8185 5130.8213 284.3050 -113549.1292 1055.2623 3.0395 0.0000 35091.4776 -53302.5916 307.4497 -88394.0692 -53111.7209 309.4640 -12639.1393 -427.8426 455945.8395 -13.6427 -14.2970 LDB: ============= START OF LOAD BALANCING ============== 24122.5 LDB: ============== END OF LOAD BALANCING =============== 24122.5 SMD 1036300 -11.4097 -11.2558 1.45704 0 0 -447.586 PRESSURE: 1036300 -10900.8 259.993 -261.377 259.993 -11171.4 51.4876 -261.482 52.3884 -12746.6 GPRESSURE: 1036300 1231.05 209.893 105.743 211.971 1058.57 31.7554 49.0589 -14.5011 -664.059 PRESSAVG: 1036300 620.619 118.517 10.2432 118.517 683.18 -58.8971 13.4544 -54.1469 -1267.42 GPRESSAVG: 1036300 622.684 138.426 9.4972 115.7 686.599 -56.9794 8.15179 -52.8281 -1272.58 ENERGY: 1036300 6394.8952 12087.6449 5113.1100 252.7862 -113904.5004 1502.5127 3.4635 0.0000 35220.9042 -53329.1837 308.5837 -88550.0879 -53149.6524 308.3844 -11606.2350 541.8542 453886.2279 12.1265 12.2346 LDB: ============= START OF LOAD BALANCING ============== 24124.8 LDB: TIME 24124.8 LOAD: AVG 1.54203 MAX 1.57907 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25937 LDB: TIME 24124.8 LOAD: AVG 1.54203 MAX 1.57907 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25937 LDB: ============== END OF LOAD BALANCING =============== 24124.8 SMD 1036400 -10.9568 -11.4664 1.80644 0 0 -471.932 PRESSURE: 1036400 -11441.3 233.416 5.7198 233.416 -11276.3 -496.684 11.0276 -495.505 -12968.6 GPRESSURE: 1036400 499.918 120.182 160.831 98.6963 869.755 -266.672 189.702 -131.843 -1013.5 PRESSAVG: 1036400 589.26 37.746 -151.976 37.746 611.667 33.7442 -148.326 34.8323 -1240.24 GPRESSAVG: 1036400 588.592 25.2182 -149.611 45.0025 610.67 38.1842 -145.15 30.0827 -1227.05 ENERGY: 1036400 6419.1637 12172.9131 5044.8873 255.8112 -113773.3105 1214.4361 3.5055 0.0000 35265.7993 -53396.7943 308.9770 -88662.5936 -53209.2337 308.6657 -11895.4015 118.7247 454207.6980 -13.1056 -9.2612 SMD 1036500 -10.6271 -11.6508 1.7006 0 0 -464.648 PRESSURE: 1036500 -11455.7 137.79 82.6639 137.79 -11483.9 -441.49 105.406 -447.545 -13244.1 GPRESSURE: 1036500 560.733 109.71 -44.0137 278.021 427.115 -85.7743 136.09 -409.186 -1138.1 PRESSAVG: 1036500 569.613 177.599 -20.3344 177.599 619.972 -137.165 -7.45449 -141.004 -1172.07 GPRESSAVG: 1036500 573.87 176.243 -22.2637 169.967 628.354 -140.931 1.16396 -145.681 -1168.46 ENERGY: 1036500 6419.1933 12170.9906 5035.1763 244.3125 -113696.5037 1307.4004 4.2222 0.0000 35124.6692 -53390.5391 307.7405 -88515.2083 -53203.8366 308.8447 -12061.2504 -50.0826 454755.4676 5.8398 11.2540 SMD 1036600 -10.8952 -11.4998 1.79892 0 0 -471.548 PRESSURE: 1036600 -11966.7 -330.325 167.708 -330.325 -12103.9 -137.275 177.949 -136.031 -13156.5 GPRESSURE: 1036600 316.013 -267.7 -36.0598 -100.169 413.275 -29.7183 -99.8151 72.0025 -1092.19 PRESSAVG: 1036600 609.324 161.865 -62.4403 161.865 564.105 -81.1897 -51.8255 -80.6602 -1164.57 GPRESSAVG: 1036600 614.524 162.438 -62.3323 169.489 560.352 -84.4772 -56.197 -77.7501 -1171.29 ENERGY: 1036600 6376.7302 12359.2032 5009.8152 248.0212 -113874.6189 1291.6414 2.6809 0.0000 35150.3713 -53436.1554 307.9657 -88586.5268 -53248.1639 308.2451 -12409.0427 -120.9670 454076.6194 2.9518 1.1953 SMD 1036700 -10.629 -11.5868 1.69337 0 0 -464.284 PRESSURE: 1036700 -12001.5 101.485 99.2958 101.485 -11845.8 -305.76 112.92 -314.155 -13185.2 GPRESSURE: 1036700 777.773 163.538 -41.4323 160.138 509.918 -92.6647 81.079 -266.832 -952.75 PRESSAVG: 1036700 747.763 114.14 4.64094 114.14 548.125 -69.755 17.7362 -75.5146 -1238.11 GPRESSAVG: 1036700 748.527 114.953 2.57247 107.049 551.977 -64.7588 28.812 -73.1995 -1238.67 ENERGY: 1036700 6449.1554 12194.4641 5088.1391 272.8639 -114077.3959 1481.4803 2.4470 0.0000 35121.1612 -53467.6850 307.7098 -88588.8461 -53282.6569 308.8685 -12344.1742 111.6471 453814.3509 19.2599 20.6105 SMD 1036800 -10.8232 -11.4525 1.65078 0 0 -461.395 PRESSURE: 1036800 -12076 270.375 322.457 270.375 -12093.9 -289.292 336.729 -293.932 -13580.4 GPRESSURE: 1036800 454.466 138.135 179.912 147.002 164.554 -369.949 107.345 -321.522 -1429.44 PRESSAVG: 1036800 554.946 217.171 125.057 217.171 485.292 -133.79 137.732 -140.942 -1069.91 GPRESSAVG: 1036800 547.903 216.908 124.596 218.108 485.808 -135.771 129.745 -139.846 -1075.04 ENERGY: 1036800 6461.1441 12164.8913 5026.4852 248.3281 -113695.8810 1196.7375 2.3365 0.0000 35115.8960 -53480.0623 307.6636 -88595.9583 -53298.6069 308.5809 -12583.4174 -270.1395 454952.0879 -9.8905 -13.7764 SMD 1036900 -10.9638 -11.7669 1.65979 0 0 -462.091 PRESSURE: 1036900 -12132.9 49.2049 161.172 49.2049 -11359 104.536 180.448 101.751 -13329.5 GPRESSURE: 1036900 361.932 223.225 -24.9756 -60.4718 732.526 138.263 164.717 65.5925 -1131.79 PRESSAVG: 1036900 484.219 122.206 47.7495 122.206 583.209 -68.2342 60.7778 -71.146 -1060.85 GPRESSAVG: 1036900 490.1 118.082 48.6471 115.56 580.925 -70.8271 65.9898 -75.6415 -1072.9 ENERGY: 1036900 6365.5970 12139.2562 5019.4273 248.2273 -113691.5282 1246.4782 2.0670 0.0000 35244.1265 -53426.3489 308.7871 -88670.4754 -53245.9208 308.1404 -12273.7840 -12.4423 454819.6250 2.1928 -0.6259 SMD 1037000 -10.9885 -11.7161 1.58158 0 0 -456.726 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1037000 -12532.4 -205.398 182.371 -205.398 -12313.5 -5.76043 186.73 -3.40039 -13665.6 GPRESSURE: 1037000 -137.011 -60.5648 405.567 -29.5584 212.733 -45.8992 416.536 10.9946 -1484.6 PRESSAVG: 1037000 568.32 51.4925 43.9795 51.4925 684.383 -48.4864 60.7227 -50.9105 -1227.84 GPRESSAVG: 1037000 569.663 48.7175 45.2843 64.6247 692.593 -46.9041 62.6064 -40.8095 -1214.74 TIMING: 1037000 CPU: 24096.6, 0.0232055/step Wall: 24096.6, 0.0232055/step, 31.9914 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1037000 6391.1721 12340.0167 5033.2465 251.0185 -113568.8066 906.2575 1.4931 0.0000 35221.8870 -53423.7152 308.5923 -88645.6021 -53234.9294 308.3752 -12837.1827 -469.6274 453724.9623 8.2869 15.8393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1037000 WRITING COORDINATES TO DCD FILE AT STEP 1037000 WRITING COORDINATES TO RESTART FILE AT STEP 1037000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1037000 FINISHED WRITING RESTART VELOCITIES SMD 1037100 -10.9642 -11.8062 1.53497 0 0 -453.557 PRESSURE: 1037100 -11602.2 214.858 -172.029 214.858 -11624.9 -253.839 -172.048 -255.701 -13286.1 GPRESSURE: 1037100 764.892 174.273 -35.7923 250.779 804.369 -242.952 75.6318 -177.42 -1187.48 PRESSAVG: 1037100 598.321 117.865 128.78 117.865 576.875 -168.052 130.543 -169.515 -1094.39 GPRESSAVG: 1037100 591.716 113.514 134.425 118.711 576.008 -167.23 128.071 -166.388 -1095.41 ENERGY: 1037100 6391.5420 12307.4911 5085.7568 250.9830 -113935.4438 1300.5750 1.0728 0.0000 35187.1461 -53410.8770 308.2879 -88598.0231 -53221.0571 308.9527 -12171.0673 127.2591 452711.3860 26.9367 24.1061 SMD 1037200 -11.1165 -11.2934 1.46839 0 0 -449.001 PRESSURE: 1037200 -11786.6 150.732 -81.3793 150.732 -11929.8 238.453 -70.0415 236.158 -13604.3 GPRESSURE: 1037200 511.008 49.0659 -192.673 126.072 669.892 142.755 0.518562 123.275 -1343.81 PRESSAVG: 1037200 499.496 58.5809 28.531 58.5809 653.531 -216.288 37.1807 -220.631 -1254.89 GPRESSAVG: 1037200 502.411 58.8647 23.3946 56.7476 643.631 -217.601 34.0905 -219.618 -1253.53 ENERGY: 1037200 6369.4402 12300.1070 5105.2535 246.1879 -113969.1698 1197.8090 0.7171 0.0000 35328.9631 -53420.6919 309.5304 -88749.6550 -53233.4716 309.4886 -12440.2351 -54.3047 452769.0530 -33.9538 -35.8280 SMD 1037300 -11.0483 -11.0507 1.38745 0 0 -443.446 PRESSURE: 1037300 -11519.4 169.989 -34.3305 169.989 -11171 -13.77 -25.0529 -10.2406 -13078.8 GPRESSURE: 1037300 821.885 210.413 -78.599 276.668 1049.14 164.833 -1.19065 40.0283 -782.892 PRESSAVG: 1037300 613.669 101.599 -29.4937 101.599 531.778 -84.5218 -19.9552 -82.5129 -1099.2 GPRESSAVG: 1037300 616.9 106.618 -33.7623 110.418 534.16 -75.9658 -20.1383 -96.3653 -1099.33 ENERGY: 1037300 6335.8081 12290.4747 5080.3133 247.8841 -113857.0328 1166.8198 1.1008 0.0000 35318.4079 -53416.2240 309.4379 -88734.6319 -53236.6254 309.8714 -11923.0838 362.7105 452117.0854 15.4170 17.2434 SMD 1037400 -10.8057 -11.2227 1.45102 0 0 -447.932 PRESSURE: 1037400 -11711.3 209.265 -196.482 209.265 -11827.6 -467.003 -193.721 -462.666 -13565 GPRESSURE: 1037400 607.399 10.1248 45.043 265.254 499.651 -180.358 209.024 -225.978 -1341.76 PRESSAVG: 1037400 516.229 86.5682 29.2993 86.5682 697.87 -125.24 34.2917 -124.292 -1116.61 GPRESSAVG: 1037400 513.112 87.3846 38.0399 72.9284 697.419 -130.99 40.0075 -107.519 -1116.91 ENERGY: 1037400 6339.6563 12115.0365 5145.5569 264.6659 -113702.8216 1159.3871 0.2219 0.0000 35207.4800 -53470.8170 308.4660 -88678.2969 -53288.8123 309.0545 -12367.9692 -78.2383 453488.4633 32.4957 31.2057 SMD 1037500 -10.6487 -11.4634 1.8346 0 0 -474.653 PRESSURE: 1037500 -11927.3 -156.31 99.0786 -156.31 -11629.4 -223.172 105.05 -218.369 -13447.2 GPRESSURE: 1037500 588.324 -57.32 63.3374 135.2 560.624 -40.5149 64.6986 63.0661 -1225.51 PRESSAVG: 1037500 501.408 51.1613 77.7466 51.1613 574.4 -88.4002 79.6927 -84.6616 -1116.46 GPRESSAVG: 1037500 501.148 40.7167 72.8554 57.1709 576.15 -91.0415 81.9952 -96.145 -1120.27 ENERGY: 1037500 6374.5318 12148.1872 5091.5828 240.1811 -113729.5640 1229.2149 0.4260 0.0000 35118.5428 -53526.8974 307.6868 -88645.4402 -53343.4078 308.0938 -12334.6390 -25.5200 454512.2957 -13.5509 -14.3223 SMD 1037600 -10.6095 -11.3188 2.24257 0 0 -503.068 PRESSURE: 1037600 -11378.6 301.686 -109.204 301.686 -11062.5 -248.524 -105.709 -242.918 -13320 GPRESSURE: 1037600 941.862 205.364 -146.4 180.801 654.868 -43.1778 -34.5261 -255.298 -1125.73 PRESSAVG: 1037600 581.092 65.4438 22.9068 65.4438 533.351 -139.745 31.0643 -134.658 -1120.64 GPRESSAVG: 1037600 584.597 78.7661 24.2791 60.3529 533.68 -140.421 19.4225 -131.07 -1127.37 ENERGY: 1037600 6395.2964 12196.3338 5059.6717 241.0959 -113732.1157 1204.0793 1.0783 0.0000 35137.7622 -53496.7981 307.8552 -88634.5603 -53310.4690 308.0383 -11920.3632 156.9994 454478.5727 -2.0660 -3.0299 SMD 1037700 -10.6227 -11.4203 2.44103 0 0 -516.926 PRESSURE: 1037700 -11772 505.345 191.254 505.345 -11246.9 -379.421 194.35 -380.176 -12746.8 GPRESSURE: 1037700 641.999 237.279 94.3928 357.41 686.531 -256.323 181.874 -249.703 -620.806 PRESSAVG: 1037700 676.204 105.933 57.2526 105.933 474.391 -15.7319 60.1922 -12.7312 -1165.59 GPRESSAVG: 1037700 672.531 99.1936 50.3405 103.517 475.601 -10.2227 60.7487 -19.5 -1163.1 ENERGY: 1037700 6368.2717 12175.6353 5026.7496 239.1685 -113565.0122 1285.7677 1.9839 0.0000 34963.4548 -53503.9806 306.3280 -88467.4354 -53316.4547 308.0396 -11921.8877 235.9081 454946.4016 -4.9971 -4.9890 SMD 1037800 -10.7821 -11.5091 1.96779 0 0 -484.115 PRESSURE: 1037800 -11682.7 -99.2039 143.491 -99.2039 -11970 -230.497 134.709 -228.767 -13513.1 GPRESSURE: 1037800 501.059 -165.757 73.0235 15.4026 204.541 -261.521 51.7171 -240.008 -1222.39 PRESSAVG: 1037800 711.607 107.282 7.3773 107.282 345.467 -197.135 6.26648 -194.307 -1056.72 GPRESSAVG: 1037800 703.961 107.384 22.0417 112.663 341.092 -198.077 12.793 -188.57 -1043.87 ENERGY: 1037800 6329.8103 12269.5352 4990.2176 235.7775 -113598.3547 1130.8437 0.7728 0.0000 35166.0156 -53475.3821 308.1028 -88641.3977 -53281.6500 307.6771 -12388.6073 -172.2641 455928.2316 0.1187 0.3933 SMD 1037900 -10.5243 -11.5207 1.98637 0 0 -485.476 PRESSURE: 1037900 -11736.8 -81.3132 82.6231 -81.3132 -11208.9 -58.7932 88.7805 -59.9982 -13062.7 GPRESSURE: 1037900 537.401 -82.991 -142.156 -26.2844 955.002 14.3497 -34.3704 153.284 -934.762 PRESSAVG: 1037900 575.415 17.8249 102.145 17.8249 577.772 -60.2705 98.1498 -58.5207 -1114.44 GPRESSAVG: 1037900 572.06 20.8168 93.011 19.6349 575.841 -55.5837 94.6788 -55.5571 -1108.78 ENERGY: 1037900 6340.4820 12263.0837 4979.8139 244.3698 -113791.9835 1323.6636 0.2628 0.0000 35108.1747 -53532.1331 307.5960 -88640.3077 -53344.1525 308.1431 -12002.7737 185.8803 454994.3816 12.9147 13.0394 SMD 1038000 -10.7186 -11.4867 1.31991 0 0 -439.24 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1038000 -11711.3 55.3595 74.335 55.3595 -11478.1 -96.0914 88.2238 -103.992 -13192.6 GPRESSURE: 1038000 652.601 5.11222 41.2902 128.72 666.253 -102.564 -94.1726 -165.282 -889.023 PRESSAVG: 1038000 523.319 117.067 44.8021 117.067 555.31 -68.7063 57.362 -75.052 -1105.35 GPRESSAVG: 1038000 528.713 121.101 45.8094 117.712 565.19 -77.7984 51.4942 -81.0415 -1111.41 TIMING: 1038000 CPU: 24119.8, 0.0231613/step Wall: 24119.8, 0.0231613/step, 31.924 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1038000 6346.6854 12123.5772 5056.9623 250.8568 -113840.7542 1461.2931 1.3612 0.0000 34973.8171 -53626.2012 306.4188 -88600.0182 -53444.4984 307.8730 -12127.3496 143.2771 455378.4856 -8.9074 -5.8359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1038000 WRITING COORDINATES TO DCD FILE AT STEP 1038000 WRITING COORDINATES TO RESTART FILE AT STEP 1038000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1038000 FINISHED WRITING RESTART VELOCITIES SMD 1038100 -10.7692 -11.4283 1.54566 0 0 -454.994 PRESSURE: 1038100 -12292.2 -37.6191 9.01238 -37.6191 -11740.9 -352.91 15.108 -352.473 -13709.9 GPRESSURE: 1038100 94.0759 -75.3788 -271.604 -54.6262 430.771 -177.766 29.4309 -195.869 -1407.96 PRESSAVG: 1038100 480.204 105.959 -12.582 105.959 536.423 -54.0669 -2.98978 -56.7674 -1070.64 GPRESSAVG: 1038100 478.524 100.562 -11.7287 105.857 536.396 -53.4909 2.01326 -56.2012 -1069.48 ENERGY: 1038100 6400.0620 12057.4878 5054.2674 241.1787 -113786.1139 1291.5946 0.9278 0.0000 35088.0848 -53652.5107 307.4200 -88740.5955 -53467.5169 308.2105 -12580.9854 -294.3713 455245.3741 -18.0036 -18.1868 SMD 1038200 -11.1772 -11.0224 1.71042 0 0 -466.512 PRESSURE: 1038200 -11407.4 -192.141 172.169 -192.141 -11599.7 136.756 173.163 139.137 -13839.2 GPRESSURE: 1038200 905.378 -20.2225 -9.2665 53.7213 812.734 167.75 5.96928 227.395 -1303.58 PRESSAVG: 1038200 609.71 107.311 52.0303 107.311 611.212 -15.0779 58.2962 -14.9919 -1102.5 GPRESSAVG: 1038200 613.198 112.101 47.0606 102.137 605.905 -12.2995 67.577 -13.2587 -1108.03 ENERGY: 1038200 6426.3557 12177.2408 5064.5752 253.3926 -113986.1430 1369.3998 1.3874 0.0000 35076.0147 -53617.7769 307.3142 -88693.7915 -53435.3223 307.5440 -12282.0866 138.1766 454696.8438 39.4730 37.0232 SMD 1038300 -11.1968 -10.7455 1.62134 0 0 -460.391 PRESSURE: 1038300 -12142.5 62.9749 88.6229 62.9749 -11761.5 65.1434 90.5292 68.5617 -13444.5 GPRESSURE: 1038300 318.212 126.976 179.984 33.3528 548.829 259.614 200.8 138.285 -1300.04 PRESSAVG: 1038300 620.407 87.5419 55.8769 87.5419 616.157 39.2769 56.5048 44.7866 -1244.35 GPRESSAVG: 1038300 622.731 79.601 60.0952 93.5211 613.965 33.4922 55.1944 44.8748 -1243.25 ENERGY: 1038300 6399.1948 12140.2457 5077.1503 251.6425 -113589.4308 1268.0124 1.2063 0.0000 34818.6768 -53633.3019 305.0596 -88451.9788 -53450.2022 306.8033 -12449.5180 -144.3341 454489.2192 -2.5965 -2.1864 SMD 1038400 -11.028 -10.7307 1.63231 0 0 -461.223 PRESSURE: 1038400 -11621.1 327.357 27.9734 327.357 -11502.1 -367.474 24.8824 -368.886 -12959.9 GPRESSURE: 1038400 906.597 120.36 -66.8999 263.317 1047.95 -117.815 82.0508 -174.042 -833.64 PRESSAVG: 1038400 554.074 115.772 68.7232 115.772 577.843 -26.9008 65.9929 -21.5448 -1102.57 GPRESSAVG: 1038400 554.913 118.965 64.4793 119.221 581.053 -17.1174 65.3748 -19.2908 -1107.03 ENERGY: 1038400 6364.1958 12216.5872 5070.2228 258.1634 -113938.0732 1493.2989 1.2450 0.0000 34905.4586 -53628.9015 305.8199 -88534.3601 -53446.9652 307.4495 -12027.6985 373.6341 453551.5560 9.7812 9.6468 SMD 1038500 -10.8409 -10.5313 1.88975 0 0 -479.179 PRESSURE: 1038500 -12013.4 19.5504 403.711 19.5504 -12238.9 -348.25 403.312 -335.888 -13228.3 GPRESSURE: 1038500 397.099 13.543 319.775 -77.1431 486.87 -84.8404 172.532 146.396 -1089.3 PRESSAVG: 1038500 628.258 179.196 75.9723 179.196 551.216 -54.084 73.494 -52.6623 -1103 GPRESSAVG: 1038500 622.772 174.505 69.296 178.356 551.82 -57.1508 63.4924 -53.5159 -1102.2 ENERGY: 1038500 6348.6964 12209.7687 5076.0224 253.5011 -113698.5129 1236.3198 1.1922 0.0000 34981.3817 -53591.6305 306.4851 -88573.0123 -53406.3054 307.9461 -12493.5582 -68.4437 454218.8215 25.4909 24.1298 SMD 1038600 -10.9857 -10.8604 1.77433 0 0 -471.23 PRESSURE: 1038600 -11621.6 228.404 -35.0715 228.404 -11477.3 -182.543 -37.2072 -171.85 -13135.2 GPRESSURE: 1038600 854.637 138.784 -40.1641 343.978 747.929 -191.057 47.1825 -88.8971 -885.708 PRESSAVG: 1038600 630.791 162.206 73.1123 162.206 475.092 -142.757 75.0569 -131.001 -1077.7 GPRESSAVG: 1038600 624.992 171.967 83.7462 149.941 467.872 -146.632 78.7425 -127.632 -1067.31 ENERGY: 1038600 6242.4812 12184.9926 5130.5031 243.9340 -113575.6783 1168.5770 1.9670 0.0000 35075.4180 -53527.8055 307.3090 -88603.2235 -53338.8327 307.3166 -12078.0331 238.9527 453945.7897 9.3934 8.5179 SMD 1038700 -10.4075 -10.8211 1.59378 0 0 -458.755 PRESSURE: 1038700 -12071.8 -125.505 77.9555 -125.505 -11812.4 -200.793 77.2998 -192.73 -13485.6 GPRESSURE: 1038700 300.244 -32.7622 -71.8849 -74.3646 281.034 -2.27516 -81.4957 10.7646 -1390.28 PRESSAVG: 1038700 586.307 109.663 -22.4204 109.663 586.127 -151.954 -24.0638 -142.501 -1163.1 GPRESSAVG: 1038700 593.955 103.867 -25.3222 118.21 583.329 -153.935 -24.7543 -153.696 -1167.5 ENERGY: 1038700 6354.8733 12179.9128 5143.6405 247.1689 -113738.4867 1215.9422 1.6254 0.0000 35208.7286 -53386.5950 308.4770 -88595.3236 -53204.9107 307.8128 -12456.5817 -269.6668 455072.5149 3.1122 3.2622 SMD 1038800 -10.3611 -11.1895 1.83283 0 0 -475.433 PRESSURE: 1038800 -11442.4 243.637 -4.06506 243.637 -11426.1 21.6331 5.02002 32.4931 -13931.6 GPRESSURE: 1038800 740.266 -146.83 -71.2415 -45.9519 461.104 -11.005 185.333 72.8994 -1361.36 PRESSAVG: 1038800 621.56 169.092 141.844 169.092 566.652 -134.924 144.985 -129.04 -1246.98 GPRESSAVG: 1038800 624.684 160.412 136.388 168.43 576.46 -143.287 136.314 -122.075 -1256.46 ENERGY: 1038800 6397.2537 12083.8627 5077.1734 249.7890 -114010.5585 1451.2470 1.4172 0.0000 35203.7320 -53546.0835 308.4332 -88749.8154 -53365.2909 308.2360 -12266.6888 -53.3294 454869.0784 -19.5888 -18.4383 SMD 1038900 -10.7334 -10.9752 1.78783 0 0 -472.376 PRESSURE: 1038900 -11413.3 338.774 -70.8825 338.774 -11482.7 -34.6397 -67.3434 -29.973 -13452.4 GPRESSURE: 1038900 811.5 181.93 122.365 97.3986 512.991 -121.85 -26.09 -125.903 -1136.61 PRESSAVG: 1038900 717.048 191.185 49.3161 191.185 534.585 -106.59 57.4452 -98.8593 -1284.56 GPRESSAVG: 1038900 713.851 207.024 47.658 181.325 538.557 -92.4657 59.432 -97.5921 -1283.17 ENERGY: 1038900 6399.8786 12184.5213 5171.1426 252.4960 -113689.9017 1186.5250 0.6413 0.0000 34902.0446 -53592.6525 305.7900 -88494.6971 -53407.2784 307.5492 -12116.1547 62.6289 455360.9102 -10.9754 -10.2525 SMD 1039000 -10.5359 -11.1724 1.8122 0 0 -474.138 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1039000 -11686.2 647.14 33.5389 647.14 -11354.9 -237.096 29.0564 -242.203 -13220.4 GPRESSURE: 1039000 726.487 391.991 -68.3808 498.132 869.352 -66.1144 -230.364 -162.726 -739.908 PRESSAVG: 1039000 600.367 190.703 0.501777 190.703 451.242 -73.271 0.371438 -68.21 -1068.66 GPRESSAVG: 1039000 601.844 193.247 -0.670344 199.453 453.029 -65.2866 11.576 -71.4305 -1067.41 TIMING: 1039000 CPU: 24142.9, 0.0231266/step Wall: 24142.9, 0.0231266/step, 31.8698 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1039000 6414.1698 12358.3066 5054.2885 258.7734 -114049.8538 1501.0167 1.0225 0.0000 34871.7437 -53590.5325 305.5245 -88462.2762 -53409.8071 307.2082 -12087.1635 285.3105 453253.3870 -5.6835 -4.1806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1039000 WRITING COORDINATES TO DCD FILE AT STEP 1039000 WRITING COORDINATES TO RESTART FILE AT STEP 1039000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1039000 FINISHED WRITING RESTART VELOCITIES SMD 1039100 -10.3883 -11.0682 1.84146 0 0 -476.241 PRESSURE: 1039100 -11542.8 412.729 418.3 412.729 -11832 -27.2444 420.825 -42.092 -13233.6 GPRESSURE: 1039100 1089.57 395.649 290.53 279.772 1135.77 -111.486 213.992 -304.634 -806.211 PRESSAVG: 1039100 606.173 217.485 45.8506 217.485 541.375 -188.7 47.3883 -202.01 -1250.38 GPRESSAVG: 1039100 602.399 210.695 53.2954 211.345 548.563 -203.518 36.8398 -196.514 -1251.42 ENERGY: 1039100 6340.8137 12246.0066 5111.0961 236.5702 -113767.3866 1254.3343 2.5850 0.0000 34971.4167 -53604.5639 306.3978 -88575.9807 -53427.8615 307.1383 -12202.8077 473.0419 453202.6884 -34.2770 -33.4852 SMD 1039200 -10.7294 -10.9597 1.62862 0 0 -461.522 PRESSURE: 1039200 -11727.5 139.959 -2.74562 139.959 -11868.9 -138.074 -2.93745 -151.45 -13585.6 GPRESSURE: 1039200 620.66 34.0957 -83.0266 -30.8441 684.575 -51.7494 -144.1 -192.873 -1448.43 PRESSAVG: 1039200 650.34 99.0754 51.6587 99.0754 529.067 -147.487 53.3838 -162.436 -1132.62 GPRESSAVG: 1039200 641.584 107.059 52.9204 94.8724 521.194 -137.025 53.2864 -163.949 -1133.53 ENERGY: 1039200 6214.3777 12222.9489 5104.8439 218.3821 -113951.6495 1308.3449 2.3064 0.0000 35237.8013 -53642.6443 308.7317 -88880.4456 -53457.1955 307.5963 -12394.0029 -47.7315 453842.0433 15.5962 9.7480 SMD 1039300 -10.6429 -10.6123 1.51831 0 0 -453.928 PRESSURE: 1039300 -12054 -78.5194 -180.186 -78.5194 -12233.2 -134.394 -186.275 -134.239 -13426.6 GPRESSURE: 1039300 298.232 -114.729 32.0449 -117.305 423.972 43.7141 -200.029 -20.0591 -1292.78 PRESSAVG: 1039300 619.623 38.9801 -10.2587 38.9801 552.745 -72.7972 -13.1426 -76.083 -1206.41 GPRESSAVG: 1039300 625.278 26.7392 0.314507 39.7797 545.862 -73.5811 -2.48488 -75.9757 -1204.71 ENERGY: 1039300 6366.3668 12192.9612 5036.6814 243.4401 -113925.9770 1422.9270 1.8865 0.0000 35016.7692 -53644.9449 306.7952 -88661.7141 -53460.9571 306.9299 -12571.2773 -190.1917 454738.6402 -11.3476 -11.1898 SMD 1039400 -10.4614 -10.7928 1.65026 0 0 -463.165 PRESSURE: 1039400 -10880.2 -15.7654 -89.5658 -15.7654 -11388.8 -295.527 -99.0127 -291.646 -12919.5 GPRESSURE: 1039400 1271.34 -199.397 128.181 39.0197 1123.57 -73.3308 -30.5044 -256.767 -827.375 PRESSAVG: 1039400 644.566 13.8713 -9.20961 13.8713 569.616 -60.0444 -13.2437 -56.5817 -1095.74 GPRESSAVG: 1039400 640.532 11.4336 -17.0053 21.836 571.696 -65.4995 -17.7875 -55.0329 -1094.9 ENERGY: 1039400 6372.0319 12218.1647 5116.7933 249.5015 -114176.7052 1648.1621 1.5125 0.0000 34940.3707 -53630.1685 306.1258 -88570.5392 -53446.7225 307.2022 -11729.4990 522.5122 454035.8939 39.4811 39.1086 SMD 1039500 -10.9374 -10.8287 1.34424 0 0 -441.973 PRESSURE: 1039500 -11797.8 103.404 -394.854 103.404 -12142.4 441.507 -397.213 440.819 -13369.9 GPRESSURE: 1039500 210.452 -90.2212 -205.08 181.776 21.1519 173.805 -295.146 333.006 -1327.18 PRESSAVG: 1039500 592.284 96.5343 3.79566 96.5343 480.653 -95.0118 -2.96166 -92.9413 -1145.55 GPRESSAVG: 1039500 596.83 90.3884 4.24847 102.982 474.616 -91.5486 3.14053 -102.376 -1147.22 ENERGY: 1039500 6380.0744 12218.4589 5053.9813 247.0276 -113701.7914 979.2217 1.6242 0.0000 35194.5856 -53626.8177 308.3531 -88821.4033 -53443.7310 306.9612 -12436.7269 -365.1926 454543.8968 -24.2057 -25.2582 SMD 1039600 -11.039 -10.4267 1.33845 0 0 -441.64 PRESSURE: 1039600 -11391.1 174.213 -35.5098 174.213 -11351.1 240.769 -37.8486 239.378 -13390.9 GPRESSURE: 1039600 604.206 231.63 -31.1172 274.957 727.437 38.7035 -149.234 208.764 -1128.17 PRESSAVG: 1039600 588.215 192.23 -24.7335 192.23 499.635 43.0551 -28.2002 43.9418 -1123.5 GPRESSAVG: 1039600 593.735 203.435 -28.0744 171.52 498.622 42.8843 -35.7758 43.7444 -1124.49 ENERGY: 1039600 6466.9572 12117.5463 4999.1590 251.0521 -113781.6005 1207.7910 1.8622 0.0000 35037.3405 -53699.8922 306.9754 -88737.2327 -53514.6277 307.6855 -12044.3999 67.8230 454923.8774 -11.8828 -10.7100 SMD 1039700 -11.5238 -10.3952 1.2557 0 0 -435.96 PRESSURE: 1039700 -11463.4 338.893 -30.5021 338.893 -11608.1 264.233 -37.192 265.017 -13069.9 GPRESSURE: 1039700 746.566 342.458 -12.7547 199.361 643.062 260.045 92.2139 198.313 -602.204 PRESSAVG: 1039700 494.447 81.8584 -38.3677 81.8584 600.518 39.7559 -41.0236 41.4566 -1173.76 GPRESSAVG: 1039700 502.838 77.4117 -33.7548 85.1932 607.286 51.8925 -41.7117 37.4864 -1172.62 ENERGY: 1039700 6336.1965 12287.6278 4998.3876 256.2018 -113996.4382 1421.7594 1.2648 0.0000 34956.9441 -53738.0562 306.2710 -88695.0003 -53555.0566 306.6201 -12047.1183 262.4748 454782.6453 -26.2646 -20.8334 SMD 1039800 -10.8263 -10.5687 1.61872 0 0 -461.252 PRESSURE: 1039800 -12394.6 168.504 5.50004 168.504 -11163.2 161.111 0.63498 164.645 -13509.2 GPRESSURE: 1039800 374.839 161.906 -48.0855 -25.0075 858.59 223.087 162.742 39.0837 -1047.98 PRESSAVG: 1039800 608.462 61.8854 96.0577 61.8854 597.574 33.9557 86.2429 34.3042 -1283.6 GPRESSAVG: 1039800 607.618 67.3835 100.797 67.2252 596.414 26.2735 97.2764 39.7961 -1288.23 ENERGY: 1039800 6456.2557 12299.8818 5095.5712 254.4152 -114133.8532 1402.9105 1.4657 0.0000 34914.3563 -53708.9967 305.8979 -88623.3530 -53528.1503 307.6241 -12355.6628 61.8174 453945.7317 -25.8540 -28.0655 SMD 1039900 -10.4856 -11.249 1.78367 0 0 -472.782 PRESSURE: 1039900 -11684.2 346.496 272.007 346.496 -10890.4 121.122 267.414 135.865 -12867.6 GPRESSURE: 1039900 1046.68 97.0083 228.935 187.517 1176.96 50.3172 123.408 175.899 -558.79 PRESSAVG: 1039900 654.405 132.769 24.1565 132.769 639.451 43.7162 18.9094 55.3069 -1291.58 GPRESSAVG: 1039900 648.994 131.32 14.8854 132.213 631.488 49.0452 6.37287 51.7629 -1282.35 ENERGY: 1039900 6272.6086 12148.9092 5095.0451 269.1374 -113998.9833 1327.2281 1.6399 0.0000 35226.6039 -53657.8112 308.6336 -88884.4150 -53462.5467 307.5823 -11814.0666 554.9489 454290.7351 0.7590 -0.6211 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1040000 -10.44 -11.1759 1.87314 0 0 -479.067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1040000 -12220.5 352.197 76.6466 352.197 -11821.6 238.518 65.9889 257.096 -13611.8 GPRESSURE: 1040000 105.323 277.282 30.7351 233.049 307.284 -9.75042 6.16621 157.975 -1572.99 PRESSAVG: 1040000 570.224 119.152 -5.02338 119.152 540.429 21.8433 -12.2818 39.955 -1153.78 GPRESSAVG: 1040000 568.449 117.669 -2.53932 122.243 546.911 3.22572 -3.93457 43.552 -1155.46 TIMING: 1040000 CPU: 24166.1, 0.0231859/step Wall: 24166.1, 0.0231859/step, 31.945 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040000 6427.4725 12220.9219 5086.1674 251.3423 -113697.7384 1032.4476 2.2626 0.0000 35084.1939 -53592.9302 307.3859 -88677.1241 -53404.6054 307.5946 -12551.2842 -386.7949 455326.2500 -14.3744 -13.3664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1040000 WRITING COORDINATES TO DCD FILE AT STEP 1040000 WRITING COORDINATES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART VELOCITIES SMD 1040100 -10.2265 -11.2732 1.57793 0 0 -458.626 PRESSURE: 1040100 -11855.5 -112.92 258.49 -112.92 -11180.9 322.55 248.42 324.513 -12820.7 GPRESSURE: 1040100 688.409 -3.71809 402.547 34.082 754.796 298.056 251.898 170.996 -761.644 PRESSAVG: 1040100 594.29 92.0216 -12.121 92.0216 634.354 4.09314 -29.6149 16.7364 -1169.53 GPRESSAVG: 1040100 595.454 98.0752 -10.7343 91.2054 635.153 11.5477 -43.6323 14.4195 -1170.95 ENERGY: 1040100 6370.8961 12221.2602 5038.6959 235.7153 -113994.8013 1479.3003 1.0631 0.0000 35104.6809 -53543.1895 307.5654 -88647.8704 -53351.6485 308.0819 -11952.3810 227.1870 454634.6322 19.7054 19.8870 SMD 1040200 -10.4162 -10.9803 1.41815 0 0 -447.594 PRESSURE: 1040200 -11475.2 -119.78 181.527 -119.78 -11728.1 -180.104 165.307 -170.731 -13794.4 GPRESSURE: 1040200 731.439 24.5027 -11.5139 110.502 426.544 -180.51 63.0875 -127.093 -1515.04 PRESSAVG: 1040200 565.468 118.34 59.2133 118.34 526.731 22.226 47.3556 24.9085 -1127.46 GPRESSAVG: 1040200 559.927 116.662 68.6144 118.713 528.135 16.673 52.8735 44.0318 -1124.49 ENERGY: 1040200 6434.9636 12277.6751 4959.5688 245.5992 -113498.5552 957.0469 1.1059 0.0000 35063.6246 -53558.9711 307.2057 -88622.5957 -53378.9291 307.8554 -12332.5673 -119.0178 455089.6265 -11.7532 -12.1439 LDB: ============= START OF LOAD BALANCING ============== 24215.2 LDB: ============== END OF LOAD BALANCING =============== 24215.2 SMD 1040300 -10.7225 -10.939 1.54165 0 0 -456.244 PRESSURE: 1040300 -11271.8 249.221 41.1768 249.221 -11565.8 -96.3925 28.0775 -84.6834 -13345.5 GPRESSURE: 1040300 973.876 259.989 23.5026 338.049 926.09 139.354 -82.7779 -163.964 -890.383 PRESSAVG: 1040300 471.322 110.999 -2.62084 110.999 576.097 6.50861 -17.3221 15.6261 -1070.55 GPRESSAVG: 1040300 471.924 115.01 -17.8812 111.327 577.011 19.2037 -20.9676 1.24032 -1073.18 ENERGY: 1040300 6336.1836 12152.6660 5014.9976 247.9588 -113690.5493 1336.5309 1.3455 0.0000 35003.9142 -53596.9526 306.6825 -88600.8669 -53407.7744 307.4425 -12061.0523 336.5277 453498.1907 -7.7119 -8.0812 LDB: ============= START OF LOAD BALANCING ============== 24217.6 LDB: TIME 24217.6 LOAD: AVG 1.5374 MAX 1.59367 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25384 LDB: TIME 24217.6 LOAD: AVG 1.5374 MAX 1.59367 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25384 LDB: ============== END OF LOAD BALANCING =============== 24217.6 SMD 1040400 -10.6951 -10.788 1.4553 0 0 -450.314 PRESSURE: 1040400 -11851.7 344.283 -95.8786 344.283 -11982.1 -304.098 -110.52 -283.838 -13323.3 GPRESSURE: 1040400 253.941 260.8 -21.8019 141.562 414.246 -104.049 -147.676 16.2038 -1185.75 PRESSAVG: 1040400 568.715 228.634 -44.6325 228.634 643.565 57.4499 -58.3522 73.6935 -1155.42 GPRESSAVG: 1040400 571.516 217.776 -35.1032 226.501 638.888 42.0763 -61.006 80.4022 -1155.65 ENERGY: 1040400 6305.1004 12197.0564 5041.5475 249.3249 -113376.0296 1025.8926 1.9474 0.0000 34988.2804 -53566.8800 306.5456 -88555.1604 -53381.3021 307.3535 -12385.7042 -172.5194 454283.0988 18.9517 18.2510 SMD 1040500 -10.7242 -10.9052 1.6334 0 0 -462.758 PRESSURE: 1040500 -11414 434.784 141.46 434.784 -11445.9 -311.198 124.771 -291.054 -13703.2 GPRESSURE: 1040500 819.247 121.57 -67.5856 315.225 779.5 -115.413 -64.9225 -139.477 -1110.53 PRESSAVG: 1040500 646.123 93.3712 -40.8848 93.3712 604.996 9.7507 -58.9168 29.7893 -1181.59 GPRESSAVG: 1040500 642.244 92.162 -48.2709 97.2283 607.679 17.4514 -54.7137 18.4216 -1182.66 ENERGY: 1040500 6425.9906 12189.9124 5019.8700 239.4672 -113526.9661 941.7378 1.8679 0.0000 35115.4151 -53592.7051 307.6594 -88708.1202 -53413.9430 307.1510 -12187.6941 162.7382 453446.4395 23.1767 22.4210 SMD 1040600 -10.413 -10.901 1.71145 0 0 -468.25 PRESSURE: 1040600 -11818.5 379.295 -384.516 379.295 -11890 148.037 -403.209 178.844 -13420 GPRESSURE: 1040600 476.285 342.069 -254.638 169.457 441.294 -20.4531 -329.066 -63.089 -1336.14 PRESSAVG: 1040600 671.822 95.5165 -79.1083 95.5165 666.971 31.6544 -96.8643 59.6169 -1311.99 GPRESSAVG: 1040600 675.251 102.377 -79.7009 107.44 663.887 32.8486 -89.6394 66.0923 -1307.23 ENERGY: 1040600 6402.4557 12138.9794 5019.6200 226.4207 -113514.5818 1064.5911 3.0758 0.0000 35091.5517 -53567.8874 307.4504 -88659.4391 -53387.8704 307.7298 -12376.1906 -139.5196 453248.9225 8.9329 10.6363 SMD 1040700 -10.4541 -10.9392 1.78468 0 0 -473.407 PRESSURE: 1040700 -11498.5 527.911 159.543 527.911 -11642.7 300.938 145.098 323.907 -13430 GPRESSURE: 1040700 623.677 205.002 -0.467811 347.324 547.517 93.7077 30.0426 -98.127 -1432.01 PRESSAVG: 1040700 622.689 96.1433 -81.1846 96.1433 596.753 172.457 -97.4088 197.733 -1212.95 GPRESSAVG: 1040700 625.218 92.6774 -79.1991 82.7548 600.066 174.188 -106.181 190.971 -1221.53 ENERGY: 1040700 6384.8178 12213.8813 5044.0220 246.6061 -113455.7376 1080.5030 2.6609 0.0000 34937.1608 -53546.0856 306.0977 -88483.2464 -53364.5789 306.9935 -12190.3833 -86.9397 454644.3654 2.1655 1.2501 SMD 1040800 -10.6221 -10.9001 1.31877 0 0 -441.106 PRESSURE: 1040800 -11555.6 220.594 164.647 220.594 -11690.2 158.036 154.467 168.684 -13110.8 GPRESSURE: 1040800 758.294 -56.6856 98.6859 -80.7879 542.399 -55.7734 -40.8744 31.3798 -1098.39 PRESSAVG: 1040800 662.334 37.7251 37.9538 37.7251 627.321 134.552 28.9688 152.801 -1244.02 GPRESSAVG: 1040800 663.221 30.4647 38.1708 34.7089 628.509 140.46 40.579 151.095 -1233.19 ENERGY: 1040800 6378.8581 12214.2735 4993.1844 261.6232 -113497.5028 1169.4786 1.0545 0.0000 34923.8253 -53555.2053 305.9808 -88479.0305 -53367.9523 306.8485 -12118.8477 67.4349 454063.3229 15.2112 19.5124 SMD 1040900 -10.3235 -10.8819 1.53346 0 0 -456.092 PRESSURE: 1040900 -11850.6 370.912 25.1986 370.912 -11964.5 94.6182 20.2309 93.6861 -13770.8 GPRESSURE: 1040900 444.373 200.097 73.8632 385.607 378.255 -94.8518 -183.026 90.4758 -1626.18 PRESSAVG: 1040900 629.055 109.838 -23.6641 109.838 544.336 91.1231 -28.3744 95.7247 -1165.89 GPRESSAVG: 1040900 629.149 119.317 -28.7395 108.312 544.117 79.259 -32.0504 100.729 -1172.01 ENERGY: 1040900 6372.5934 12211.5103 5042.1953 247.7923 -113441.0006 1014.9411 1.3033 0.0000 35117.2261 -53433.4389 307.6753 -88550.6650 -53248.5439 306.8741 -12528.6406 -267.8515 454352.6031 2.5006 0.4185 SMD 1041000 -10.3608 -10.9518 1.53304 0 0 -456.133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1041000 -11993.5 56.4191 -129.131 56.4191 -11920.7 407.113 -124.803 394.058 -13673.7 GPRESSURE: 1041000 650.576 96.0635 -179.938 73.5875 635.385 233.788 -231.291 125.331 -1222.12 PRESSAVG: 1041000 518.91 150.867 -92.6919 150.867 595.614 94.3244 -90.6968 89.7864 -1140.08 GPRESSAVG: 1041000 509.871 146.217 -85.089 163.928 594.758 104.781 -93.243 79.4903 -1136.97 TIMING: 1041000 CPU: 24189.6, 0.0234865/step Wall: 24189.6, 0.0234865/step, 32.3526 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1041000 6327.5178 12256.7107 5039.4262 239.8900 -113698.7147 1193.7689 1.3200 0.0000 35163.7914 -53476.2895 308.0833 -88640.0810 -53283.5584 307.6644 -12529.3211 21.2813 454151.5121 -8.5192 -10.7796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1041000 WRITING COORDINATES TO DCD FILE AT STEP 1041000 WRITING COORDINATES TO RESTART FILE AT STEP 1041000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1041000 FINISHED WRITING RESTART VELOCITIES SMD 1041100 -10.1667 -11.1342 1.87896 0 0 -480.236 PRESSURE: 1041100 -11449.8 69.3671 -196.997 69.3671 -11480.7 363.684 -193.107 354.357 -13329.7 GPRESSURE: 1041100 857.402 259.806 -145.745 89.4631 669.884 289.807 -303.445 297.442 -1184.16 PRESSAVG: 1041100 573.459 30.5081 -11.1943 30.5081 552.164 105.186 -11.2394 95.3183 -1249.08 GPRESSAVG: 1041100 571.023 25.6755 -12.0862 24.2035 551.08 95.6805 -11.1576 105.37 -1242.1 ENERGY: 1041100 6364.7435 12222.0760 5002.0436 257.7116 -113670.4552 1180.4635 0.7540 0.0000 35048.9604 -53593.7026 307.0772 -88642.6630 -53412.2514 308.1079 -12086.7359 114.3750 454209.6627 -41.1519 -40.0000 SMD 1041200 -10.3212 -10.8951 1.97264 0 0 -486.815 PRESSURE: 1041200 -11874.5 121.7 -126.588 121.7 -11603.8 77.8047 -130.085 79.7077 -13491.9 GPRESSURE: 1041200 341.242 157.581 -200.996 92.8579 315.341 102.102 -237.719 163.574 -1489.74 PRESSAVG: 1041200 673.752 -94.0164 -76.6499 -94.0164 605.044 91.3447 -76.3858 87.6476 -1171.54 GPRESSAVG: 1041200 679.658 -86.9631 -86.1824 -101.627 598.163 100.601 -67.4883 102.556 -1180.29 ENERGY: 1041200 6425.7518 12163.4998 5061.2740 262.4038 -113558.6359 1140.3481 0.7679 0.0000 34988.1675 -53516.4230 306.5446 -88504.5905 -53329.0200 307.5655 -12323.4038 -277.7175 456099.3507 35.7506 32.5099 SMD 1041300 -10.5142 -11.1622 1.84269 0 0 -477.855 PRESSURE: 1041300 -11421 -29.5641 -161.301 -29.5641 -11040.4 213.331 -161.31 219.948 -13054.6 GPRESSURE: 1041300 940.195 -181.062 -122.594 -103.146 1155.17 306.689 -95.3951 334.567 -886.426 PRESSAVG: 1041300 610.473 -7.10756 -167.921 -7.10756 562.195 38.003 -168.03 41.6463 -1195.05 GPRESSAVG: 1041300 610.985 -10.9259 -161.136 -3.31692 565.785 34.3264 -175.533 30.4127 -1190.64 ENERGY: 1041300 6424.5076 12277.6905 5019.2517 261.9874 -113895.4288 1452.4336 1.0814 0.0000 34925.5926 -53532.8839 305.9963 -88458.4765 -53349.1714 307.3713 -11838.6674 402.9800 454102.7223 -7.4592 -4.6230 SMD 1041400 -10.5002 -11.0525 1.73904 0 0 -470.723 PRESSURE: 1041400 -11172 533.268 -266.084 533.268 -11506.5 -133.665 -267.654 -132.422 -13107.4 GPRESSURE: 1041400 913.6 446.662 -173.99 416.626 621.879 70.9005 -23.972 111.55 -770.49 PRESSAVG: 1041400 457.744 -15.9251 -182.814 -15.9251 704.294 -25.2309 -184.256 -21.1166 -1157.7 GPRESSAVG: 1041400 462.733 -7.91122 -179.92 -9.25196 703.642 -24.7527 -178.164 -17.1071 -1162.32 ENERGY: 1041400 6287.2386 12100.8654 5065.7201 250.0659 -113733.0654 1400.7708 0.7315 0.0000 35103.0089 -53524.6641 307.5507 -88627.6731 -53340.6930 307.6189 -11928.6701 254.9963 454938.5433 1.4464 1.3518 SMD 1041500 -10.7766 -11.2762 1.81948 0 0 -476.381 PRESSURE: 1041500 -11664.5 44.4013 -284.274 44.4013 -12020.9 -245.046 -295.444 -246.035 -13297.5 GPRESSURE: 1041500 523.993 42.995 -258.022 18.8077 165.135 -113.6 -264.063 -137.968 -1282.82 PRESSAVG: 1041500 483.908 99.2645 -140.458 99.2645 625.727 81.6499 -147.479 80.8564 -1075.48 GPRESSAVG: 1041500 483.322 91.1912 -140.827 98.0335 635.395 78.7432 -156.359 72.1726 -1082.3 ENERGY: 1041500 6299.2285 12238.9732 5022.1807 254.5503 -113707.0896 1291.8516 1.1184 0.0000 35116.9762 -53482.2107 307.6731 -88599.1869 -53290.7601 307.2267 -12327.6298 -197.8987 456072.0969 11.3838 12.1394 SMD 1041600 -10.8617 -11.1719 1.52766 0 0 -456.175 PRESSURE: 1041600 -11630.2 44.7987 -48.0713 44.7987 -11547.9 143.168 -56.9966 130.816 -13415.1 GPRESSURE: 1041600 641.1 26.9142 91.0722 -163.412 824.296 77.7384 -45.1531 175.844 -797.372 PRESSAVG: 1041600 508.587 71.1646 -196.592 71.1646 637.602 6.64975 -204.884 -0.768491 -1277.31 GPRESSAVG: 1041600 514.238 81.1822 -205.283 72.0297 629.859 11.0376 -196.088 -4.53873 -1270.07 ENERGY: 1041600 6314.9455 12139.7349 5042.0705 245.8316 -113969.3487 1510.8724 1.3225 0.0000 35227.2222 -53487.3490 308.6390 -88714.5711 -53292.9687 307.9737 -12197.7240 222.6747 455982.7049 -43.7058 -41.9921 SMD 1041700 -10.7555 -11.4711 1.55593 0 0 -458.209 PRESSURE: 1041700 -13041.7 404.489 -397.449 404.489 -11937 133.631 -400.696 119.94 -14385.4 GPRESSURE: 1041700 -552.51 235.427 -100.617 290.4 242.69 104.562 -103.388 149.378 -1822.18 PRESSAVG: 1041700 601.684 73.3451 -47.4049 73.3451 698.69 59.3082 -53.4844 46.2994 -1228.99 GPRESSAVG: 1041700 601.065 75.151 -33.4181 61.5798 700.465 59.518 -54.9921 50.7297 -1231.58 ENERGY: 1041700 6436.7835 12408.0214 5085.6936 243.8416 -113919.2169 1287.0502 1.4600 0.0000 34962.9984 -53493.3681 306.3240 -88456.3665 -53311.3325 308.4094 -13121.3555 -710.6667 456921.7837 23.7963 23.3157 SMD 1041800 -10.5353 -11.5009 1.4688 0 0 -452.225 PRESSURE: 1041800 -12220.2 8.46753 -341.182 8.46753 -11534.9 200.899 -351.396 197.391 -13344 GPRESSURE: 1041800 453.303 -91.9175 -144.443 -76.0184 839.31 213.375 -23.1453 180.088 -1111.14 PRESSAVG: 1041800 434.677 125.812 -116.167 125.812 744.98 180.452 -124.042 171.629 -1165.32 GPRESSAVG: 1041800 434.345 120.991 -127.189 135.279 737.221 169.943 -129.589 171.429 -1165.01 ENERGY: 1041800 6383.5670 12217.4101 5027.1642 247.0385 -113724.1131 1409.4652 1.2668 0.0000 35042.6516 -53395.5498 307.0219 -88438.2014 -53213.0680 308.2040 -12366.3772 60.4898 455960.4247 4.7785 2.1850 SMD 1041900 -10.6119 -11.4615 1.65417 0 0 -465.173 PRESSURE: 1041900 -11708.4 89.4321 -546.633 89.4321 -10799.8 -150.823 -547.124 -158.477 -12681.4 GPRESSURE: 1041900 801.46 307.397 -412.123 306.457 1292.28 -39.182 -265.507 -123.202 -666.789 PRESSAVG: 1041900 396.186 165.121 -183.734 165.121 767.878 36.8103 -187.9 29.9194 -1128.55 GPRESSAVG: 1041900 380.744 164.192 -176.348 168.892 771.664 52.0136 -189.005 29.4732 -1115.24 ENERGY: 1041900 6345.7817 12291.3814 5048.5997 265.8477 -113758.7599 1569.5982 2.2863 0.0000 34872.2494 -53363.0153 305.5290 -88235.2648 -53182.6497 307.6502 -11729.8648 475.6493 454776.5894 11.8373 12.3906 SMD 1042000 -10.7546 -11.6004 1.76118 0 0 -472.678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1042000 -12440.9 -204.821 -305.491 -204.821 -11835.5 96.0965 -305.941 86.1725 -13079.4 GPRESSURE: 1042000 11.8815 -59.1731 -133.284 -207.333 271.25 133.353 60.9339 139.601 -1317.26 PRESSAVG: 1042000 308.009 55.2719 -74.1997 55.2719 732.344 -51.9079 -77.4324 -63.8925 -1068.98 GPRESSAVG: 1042000 321.24 53.5762 -80.0756 56.4859 735.997 -65.2595 -70.5074 -45.5452 -1082.35 TIMING: 1042000 CPU: 24212.9, 0.0232546/step Wall: 24212.9, 0.0232546/step, 32.0267 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1042000 6354.9576 12224.8791 5022.8112 237.0350 -113880.5539 1334.7117 1.1156 0.0000 35384.8031 -53320.2406 310.0196 -88705.0437 -53134.0636 308.7270 -12451.9197 -344.7079 455727.8442 -9.5438 -8.3715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1042000 WRITING COORDINATES TO DCD FILE AT STEP 1042000 WRITING COORDINATES TO RESTART FILE AT STEP 1042000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1042000 FINISHED WRITING RESTART VELOCITIES SMD 1042100 -10.8558 -11.2608 1.70454 0 0 -468.812 PRESSURE: 1042100 -11481.8 203.132 -175.145 203.132 -11349.2 -439.718 -180.749 -447.866 -13419.1 GPRESSURE: 1042100 664.868 97.4255 -1.78153 243.802 857.407 -296.673 -102.586 -227.569 -1242.5 PRESSAVG: 1042100 473.494 124.889 26.8992 124.889 609.354 8.61957 25.7931 -0.971709 -1096.19 GPRESSAVG: 1042100 469 126.751 28.9813 118.215 610.55 23.7629 20.4342 -19.9764 -1093.06 ENERGY: 1042100 6440.2102 12161.0938 5037.9320 255.3591 -113805.0847 1460.3113 0.6428 0.0000 35120.4785 -53329.0571 307.7038 -88449.5356 -53145.3824 307.9253 -12083.3478 93.2593 456822.9949 -4.4465 -4.5037 SMD 1042200 -11.1887 -11.261 1.47096 0 0 -452.653 PRESSURE: 1042200 -11993.8 -126.52 140.573 -126.52 -12345.2 -137.901 126.66 -154.6 -13574.6 GPRESSURE: 1042200 240.544 -42.5974 47.241 48.4174 183.175 -214.377 -64.5334 48.4528 -1429.42 PRESSAVG: 1042200 487.593 85.8136 61.201 85.8136 615.125 -64.3478 51.7162 -76.56 -1123.46 GPRESSAVG: 1042200 485.221 90.5456 56.075 76.0631 614.773 -73.0987 54.1348 -66.8901 -1119.73 ENERGY: 1042200 6444.7354 12291.1988 5054.1122 255.1448 -114152.5401 1574.6268 1.7728 0.0000 35199.8328 -53331.1165 308.3990 -88530.9493 -53145.4773 308.1652 -12637.8453 -335.2339 455890.5825 -6.9140 -6.5801 SMD 1042300 -10.7353 -11.1574 1.69719 0 0 -468.441 PRESSURE: 1042300 -11487.1 263.422 17.1767 263.422 -11069.7 -160.169 2.8469 -167.646 -12810.8 GPRESSURE: 1042300 943.19 229.759 7.16899 314.473 1092.32 -109.715 108.128 -143.028 -731.705 PRESSAVG: 1042300 588.222 86.7229 64.7336 86.7229 531.69 -38.4705 52.2937 -50.2065 -1152.2 GPRESSAVG: 1042300 589.238 80.6599 64.648 99.9864 526.344 -39.5986 47.2127 -54.4689 -1155.79 ENERGY: 1042300 6302.1742 12101.1663 5162.1295 258.0991 -113848.8971 1416.8651 1.2229 0.0000 35275.7583 -53331.4816 309.0643 -88607.2399 -53149.2951 309.0743 -11789.1698 434.6015 453989.3898 -10.7632 -13.4011 SMD 1042400 -10.4927 -11.424 1.77757 0 0 -474.095 PRESSURE: 1042400 -11807.6 86.5828 -351.242 86.5828 -11545.1 -279.841 -362.41 -284.676 -12887.9 GPRESSURE: 1042400 536.405 -19.7832 -199.756 298.391 714.831 -189.674 -215.674 -220.253 -601.541 PRESSAVG: 1042400 580.953 111.744 35.4976 111.744 551.317 -60.3269 19.1958 -65.0343 -1012.58 GPRESSAVG: 1042400 583.836 117.306 38.5349 110.615 550.487 -62.5595 26.4248 -62.3877 -1014.45 ENERGY: 1042400 6363.8817 12250.4605 5097.1560 235.3321 -113916.3709 1526.5254 1.6860 0.0000 35153.6325 -53287.6966 307.9943 -88441.3292 -53100.2351 308.3278 -12080.2108 216.5651 455409.5477 39.8959 39.9591 SMD 1042500 -10.5697 -11.301 1.92108 0 0 -484.135 PRESSURE: 1042500 -11980.5 29.4267 -37.4993 29.4267 -12042 -131.165 -49.0116 -141.941 -13379.3 GPRESSURE: 1042500 445.175 -7.4969 155.331 -29.6404 686.484 -158.37 267.508 -147.99 -1197.55 PRESSAVG: 1042500 486.142 82.7127 15.5854 82.7127 463.929 -57.3067 9.12234 -65.9718 -1048.95 GPRESSAVG: 1042500 483.076 80.5349 19.9829 81.2591 467.604 -51.8639 15.2222 -76.3653 -1046.12 ENERGY: 1042500 6487.8367 12188.4417 5111.7033 242.4852 -113631.4638 1401.9561 1.9954 0.0000 34879.2150 -53317.8303 305.5900 -88197.0453 -53138.6796 307.9465 -12467.2493 -21.9633 456008.6204 -32.9593 -31.8148 SMD 1042600 -10.4273 -11.1737 1.77993 0 0 -474.398 PRESSURE: 1042600 -11743.8 220.973 -85.2306 220.973 -11811.8 -627.609 -94.0143 -639.532 -13123.2 GPRESSURE: 1042600 542.136 51.9088 37.3115 -30.9342 652.604 -435.421 60.346 -71.2919 -1105.35 PRESSAVG: 1042600 462.581 81.8546 -40.687 81.8546 525.295 -128.552 -50.3697 -140.37 -1031.57 GPRESSAVG: 1042600 449.799 72.5797 -48.2163 76.5716 529.292 -122.164 -54.8767 -131.606 -1034.07 ENERGY: 1042600 6380.7429 12265.5517 5119.0905 245.1875 -113868.7245 1331.3596 1.3522 0.0000 35243.0548 -53282.3851 308.7777 -88525.4400 -53093.3627 308.4604 -12226.2787 29.7971 454879.3931 -14.5656 -18.3254 SMD 1042700 -10.4684 -11.4263 1.97268 0 0 -487.859 PRESSURE: 1042700 -11897.8 62.7571 326.967 62.7571 -11793.3 -45.8747 324.398 -60.7928 -13288.6 GPRESSURE: 1042700 300.646 -91.7442 182.56 29.7361 288.466 51.0953 154.359 73.5223 -1235.88 PRESSAVG: 1042700 536.402 74.988 -9.71909 74.988 568.455 -112.29 -16.6865 -123.455 -1064.54 GPRESSAVG: 1042700 546.617 74.7731 -0.53843 79.5217 558.085 -122.884 -26.4196 -129 -1068.94 ENERGY: 1042700 6447.6758 12258.2909 5071.2213 260.3777 -113456.0890 1156.2913 1.3654 0.0000 35046.9124 -53213.9544 307.0592 -88260.8667 -53025.2761 308.4788 -12326.5558 -215.5891 456509.2818 13.4397 11.9193 SMD 1042800 -10.7185 -11.4624 1.64535 0 0 -465.186 PRESSURE: 1042800 -11719 279.52 -314.381 279.52 -11490.3 -144.485 -315.11 -165.83 -13139.1 GPRESSURE: 1042800 690.061 57.426 -93.9286 248.966 663.365 -203.144 -172.92 -194.063 -1137.43 PRESSAVG: 1042800 516.889 -0.772531 30.5859 -0.772531 448.907 -89.5852 30.504 -108.059 -1068.15 GPRESSAVG: 1042800 518.64 6.01422 17.5352 0.703939 453.229 -94.5053 36.9477 -102.67 -1067.5 ENERGY: 1042800 6500.4649 12183.0083 5096.3150 247.1456 -113688.4871 1319.6110 1.5410 0.0000 35073.8897 -53266.5117 307.2956 -88340.4013 -53084.4860 308.8485 -12116.1256 71.9981 455376.2211 -34.1179 -31.8768 SMD 1042900 -10.7675 -11.4354 1.51124 0 0 -455.938 PRESSURE: 1042900 -11830 255.648 -308.785 255.648 -11434.1 -200.165 -311.732 -216.063 -13239.6 GPRESSURE: 1042900 486.681 110.152 -115.541 2.78998 606.703 -208.264 20.3773 -375.13 -1129.52 PRESSAVG: 1042900 637.49 125.431 -75.1043 125.431 532.542 -115.41 -77.237 -136.312 -1113.34 GPRESSAVG: 1042900 638.823 126.865 -75.5594 118.06 534.062 -106.075 -65.5881 -132.327 -1113.51 ENERGY: 1042900 6392.8596 12306.8136 5044.3353 250.6799 -113729.0278 1333.4563 1.1245 0.0000 35165.1047 -53234.6539 308.0948 -88399.7586 -53047.8071 308.0832 -12167.9268 -12.0439 454971.5796 18.8970 19.7918 SMD 1043000 -10.5367 -11.4327 1.99283 0 0 -489.468 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1043000 -11960 126.936 -287.084 126.936 -11439.8 79.7387 -293.951 76.0819 -13988.3 GPRESSURE: 1043000 272.485 226.589 11.1966 287.695 517.815 -20.7345 -266.725 33.194 -1628.7 PRESSAVG: 1043000 590.288 41.574 -2.00811 41.574 581.553 29.1989 -5.28884 21.0925 -1180.27 GPRESSAVG: 1043000 594.621 48.3875 4.88797 44.784 582.724 33.5978 -22.1232 8.76393 -1176.97 TIMING: 1043000 CPU: 24236.2, 0.0233256/step Wall: 24236.2, 0.0233256/step, 32.1181 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1043000 6337.3772 12166.1803 5080.6925 253.6640 -113823.9032 1227.5604 0.7547 0.0000 35580.5069 -53177.1673 311.7343 -88757.6742 -52984.6702 308.8223 -12462.7095 -279.4682 454619.8383 -2.8098 0.1245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1043000 WRITING COORDINATES TO DCD FILE AT STEP 1043000 WRITING COORDINATES TO RESTART FILE AT STEP 1043000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1043000 FINISHED WRITING RESTART VELOCITIES SMD 1043100 -10.7065 -11.4165 2.05227 0 0 -493.667 PRESSURE: 1043100 -11894 7.43899 70.749 7.43899 -11197.1 -62.2375 66.9339 -68.9089 -13141.6 GPRESSURE: 1043100 782.316 48.2838 41.6357 56.1349 982.137 -171.268 111.497 -166.822 -825.003 PRESSAVG: 1043100 725.251 90.6379 -68.4921 90.6379 589.092 -72.5884 -74.3897 -81.5841 -1160.11 GPRESSAVG: 1043100 714.533 78.4859 -68.7114 95.7958 591.734 -68.2078 -73.4521 -79.5684 -1149.4 ENERGY: 1043100 6453.4413 12082.7134 5092.6784 241.2352 -113688.3296 1341.2316 1.2482 0.0000 35319.5645 -53156.2171 309.4481 -88475.7816 -52973.2798 309.6070 -12077.5814 313.1501 454500.6051 51.4103 52.2890 SMD 1043200 -11.3106 -11.1209 1.99263 0 0 -489.593 PRESSURE: 1043200 -12100.5 -219.23 -73.7835 -219.23 -11760.2 101.423 -77.1864 91.1662 -13720.7 GPRESSURE: 1043200 471.802 -285.228 -110.115 -344.362 516.059 19.3167 117.518 16.6975 -1398.06 PRESSAVG: 1043200 519.126 14.7778 -19.5655 14.7778 522.876 7.48165 -25.7116 -0.00800972 -1134.3 GPRESSAVG: 1043200 527.846 14.4885 -23.6122 17.1708 520.226 6.20083 -24.1301 3.42135 -1138.88 ENERGY: 1043200 6426.0125 12307.4490 5029.5589 264.8274 -113826.8860 1291.4311 1.3215 0.0000 35349.9540 -53156.3315 309.7143 -88506.2855 -52965.1665 309.7336 -12527.1416 -136.7330 454393.3855 -30.7655 -30.2710 SMD 1043300 -10.9642 -11.0452 1.69883 0 0 -469.249 PRESSURE: 1043300 -12428.6 327.856 -370.979 327.856 -11454.7 -331.993 -382.031 -330.925 -13599.3 GPRESSURE: 1043300 285.618 206.801 -265.89 273.098 501.129 -273.287 -140.74 -81.8045 -1461.99 PRESSAVG: 1043300 577.931 -20.0017 -5.82559 -20.0017 664.973 -90.3956 -15.6552 -95.9047 -1217.64 GPRESSAVG: 1043300 576.394 -19.7221 -2.11904 -23.8477 660.752 -90.1336 -17.3075 -96.6307 -1222.41 ENERGY: 1043300 6365.9049 12185.8260 5068.5005 259.4876 -113757.2828 1336.7914 0.9841 0.0000 35370.7600 -53169.0283 309.8966 -88539.7883 -52982.1052 310.0864 -12494.1946 -225.0795 454518.2431 8.4218 4.9114 SMD 1043400 -10.5643 -10.9227 1.50133 0 0 -455.597 PRESSURE: 1043400 -12290.8 -113.349 -479.742 -113.349 -11842.9 157.869 -479.637 158.086 -13128 GPRESSURE: 1043400 305.101 -191.653 -436.797 -296.851 361.497 15.3996 -339.838 159.575 -1145.01 PRESSAVG: 1043400 492.866 16.3002 -73.497 16.3002 661.035 -117.463 -79.107 -115.081 -1071.75 GPRESSAVG: 1043400 487.583 13.8932 -71.9693 19.7727 661.064 -124.463 -79.0164 -115.299 -1065.35 ENERGY: 1043400 6464.6958 12197.0365 5083.0553 233.4936 -113834.2612 1479.9958 0.3427 0.0000 35166.0527 -53209.5887 308.1031 -88375.6414 -53025.8339 309.3016 -12420.5442 -159.4695 455770.1111 27.3831 27.7646 SMD 1043500 -10.858 -10.8522 1.6315 0 0 -464.71 PRESSURE: 1043500 -11263.1 -15.59 -299.89 -15.59 -10902.6 -224.571 -292.175 -217.987 -12900.5 GPRESSURE: 1043500 1243.51 88.9292 -370.863 -93.317 1539.75 -151.34 -433.264 -103.485 -463.62 PRESSAVG: 1043500 538.605 -3.88553 -105.478 -3.88553 555.357 -1.45837 -99.6361 0.662865 -1186.68 GPRESSAVG: 1043500 525.652 -10.7471 -106.271 -0.758806 565.754 -2.7331 -102.088 0.134085 -1181.85 ENERGY: 1043500 6408.5395 12200.5721 5077.0300 241.1550 -113998.8521 1635.8683 0.6011 0.0000 35228.4236 -53206.6626 308.6495 -88435.0862 -53022.8913 308.7218 -11688.7570 773.2125 455610.6591 -30.9060 -30.1478 SMD 1043600 -11.0174 -10.8221 1.52792 0 0 -457.583 PRESSURE: 1043600 -11863.5 -92.6197 218.046 -92.6197 -11846.3 34.6696 221.75 49.664 -13620.5 GPRESSURE: 1043600 146.252 -90.5748 114.488 -77.6754 305.618 152.636 -140.841 129.994 -1496.52 PRESSAVG: 1043600 605.123 -39.7384 -62.5265 -39.7384 560.348 -119.222 -53.9875 -107.748 -1112.12 GPRESSAVG: 1043600 615.221 -26.4068 -61.6789 -50.8852 557.189 -120.861 -50.0202 -106.379 -1121.78 ENERGY: 1043600 6404.1463 12217.2464 5122.7196 251.7751 -113543.4741 1098.4385 1.1102 0.0000 35340.6564 -53107.3814 309.6329 -88448.0379 -52924.2990 309.1611 -12443.4456 -348.2176 456719.2606 17.7851 16.8764 SMD 1043700 -10.6192 -11.1167 1.40649 0 0 -449.216 PRESSURE: 1043700 -11814.8 11.0026 281.336 11.0026 -12217.2 157.125 280.818 163.393 -13576.2 GPRESSURE: 1043700 320.714 -33.6953 -31.4883 54.3305 -8.52362 -106.553 31.4932 -91.3423 -1574.81 PRESSAVG: 1043700 608.63 -13.782 13.7406 -13.782 580.649 -153.719 12.4506 -141.843 -1197.68 GPRESSAVG: 1043700 611.648 -24.1257 8.34915 -12.0396 577.907 -148.147 18.6477 -144.248 -1201.47 ENERGY: 1043700 6502.4694 12231.6443 5047.8769 245.2884 -113616.7457 1243.2891 0.2386 0.0000 35181.7896 -53164.1495 308.2410 -88345.9391 -52977.9569 309.0067 -12536.0922 -420.8747 456831.3334 -2.8004 -3.9716 SMD 1043800 -10.5088 -11.2477 1.46645 0 0 -453.452 PRESSURE: 1043800 -11394 57.8636 356.503 57.8636 -11279.6 -0.185785 355.774 5.35169 -13154.5 GPRESSURE: 1043800 804.81 -153.154 142.83 187.352 760.309 -30.4255 150.55 -6.9603 -958.938 PRESSAVG: 1043800 603.472 18.1899 90.4371 18.1899 573.373 -80.1099 90.1394 -74.7252 -1068.51 GPRESSAVG: 1043800 602.104 25.9223 112.02 19.9445 572.699 -94.4841 91.2607 -75.8488 -1068.27 ENERGY: 1043800 6480.7823 12191.7932 5106.6025 258.2132 -113897.3965 1511.4181 0.2208 0.0000 35310.2801 -53038.0863 309.3667 -88348.3665 -52854.6232 309.0851 -11942.7187 202.0605 456310.8331 36.1123 35.5120 SMD 1043900 -10.0494 -10.8099 1.46779 0 0 -453.614 PRESSURE: 1043900 -10992.9 92.6141 127.959 92.6141 -11751.1 303.19 120.4 303.471 -13239.4 GPRESSURE: 1043900 972.45 201.993 152.279 87.9248 385.466 151.538 331.033 185.283 -1154.52 PRESSAVG: 1043900 673.857 -27.7004 -3.17064 -27.7004 452.42 -45.878 -6.38615 -44.7655 -1153.76 GPRESSAVG: 1043900 673.867 -30.3706 -19.1901 -19.776 456.363 -37.1948 -2.37689 -55.3292 -1152.63 ENERGY: 1043900 6399.1244 12313.9476 5034.2029 228.9077 -113547.9843 1240.9720 0.5448 0.0000 35252.1023 -53078.1827 308.8570 -88330.2850 -52890.2990 309.6761 -11994.4414 67.7992 456372.3777 -9.1601 -7.4650 SMD 1044000 -9.92916 -10.7882 1.64686 0 0 -466.125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1044000 -11516.8 95.8855 306.064 95.8855 -11789.7 36.8903 293.268 31.798 -13392.5 GPRESSURE: 1044000 756.616 158.438 250.662 235.999 417.862 68.641 267.422 38.1792 -1393.27 PRESSAVG: 1044000 659.777 68.2133 24.2571 68.2133 536.248 93.4969 12.1399 92.535 -1056.07 GPRESSAVG: 1044000 661.929 65.2794 24.4793 64.397 535.798 89.2425 12.7641 112.068 -1054.62 TIMING: 1044000 CPU: 24259.3, 0.0231532/step Wall: 24259.3, 0.0231532/step, 31.8742 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1044000 6434.5077 12169.6690 5077.7709 269.0215 -113567.8280 1325.8676 0.7522 0.0000 35270.3215 -53019.9177 309.0166 -88290.2391 -52831.4563 308.6465 -12232.9709 -72.9308 455316.4966 46.6507 47.7040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1044000 WRITING COORDINATES TO DCD FILE AT STEP 1044000 WRITING COORDINATES TO RESTART FILE AT STEP 1044000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1044000 FINISHED WRITING RESTART VELOCITIES SMD 1044100 -10.2581 -11.2224 1.23128 0 0 -437.32 PRESSURE: 1044100 -12091.6 -418.728 -89.6532 -418.728 -11667 -188.239 -96.611 -201.328 -13410.6 GPRESSURE: 1044100 409.724 10.6231 -40.7168 -225.317 361.189 -183.285 -14.9053 -171.146 -1337.94 PRESSAVG: 1044100 624.274 -55.0783 58.0272 -55.0783 437.007 32.1567 52.1889 24.0362 -1104.07 GPRESSAVG: 1044100 620.676 -41.2785 56.996 -64.3485 441.871 31.1031 46.4373 18.7715 -1104 ENERGY: 1044100 6384.3927 12284.1599 5039.1388 258.8562 -113428.3378 1228.8375 1.3389 0.0000 35201.1668 -53030.4469 308.4107 -88231.6137 -52838.6458 308.9880 -12389.7442 -189.0091 456440.4670 -14.2639 -13.8169 SMD 1044200 -10.7702 -11.4042 1.77085 0 0 -474.878 PRESSURE: 1044200 -11236.3 -154.246 41.7196 -154.246 -11131.3 155.502 31.8037 146.155 -13113.2 GPRESSURE: 1044200 1034.14 118.715 44.4461 -185.126 630.449 79.6639 113.303 -5.17506 -1100.67 PRESSAVG: 1044200 610.534 76.1861 -99.4168 76.1861 484.187 -21.6336 -111.093 -31.1889 -1099.8 GPRESSAVG: 1044200 616.298 55.857 -98.2435 77.985 480.074 -18.6546 -114.296 -31.357 -1103.07 ENERGY: 1044200 6401.8762 12473.1379 5040.9927 246.1050 -113634.8823 1382.5191 1.1414 0.0000 35104.4126 -52984.6975 307.5630 -88089.1101 -52803.2974 309.9448 -11826.9316 187.9724 456120.6572 -1.6926 -2.2323 LDB: ============= START OF LOAD BALANCING ============== 24308.4 LDB: ============== END OF LOAD BALANCING =============== 24308.4 SMD 1044300 -10.4364 -11.5904 1.57153 0 0 -461.1 PRESSURE: 1044300 -11908 -99.3807 14.638 -99.3807 -11459.7 139.095 15.4164 122.651 -13845.6 GPRESSURE: 1044300 364.601 -41.928 -64.292 80.6035 557.041 16.0026 -115.783 -96.389 -1675.06 PRESSAVG: 1044300 645.217 21.6047 39.6736 21.6047 633.143 -57.2794 35.6113 -67.4616 -1294.34 GPRESSAVG: 1044300 644.612 38.2308 37.1084 20.6165 632.18 -54.4973 40.0565 -57.8967 -1285.66 ENERGY: 1044300 6469.3185 12317.8484 5090.1749 242.4322 -113355.1772 1173.8961 2.3019 0.0000 35146.2644 -52912.9408 307.9297 -88059.2052 -52729.5056 309.2008 -12404.4131 -251.1410 456057.5338 -5.3256 -2.9555 LDB: ============= START OF LOAD BALANCING ============== 24310.7 LDB: TIME 24310.7 LOAD: AVG 1.54441 MAX 1.59651 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2587 LDB: TIME 24310.7 LOAD: AVG 1.54441 MAX 1.59651 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2587 LDB: ============== END OF LOAD BALANCING =============== 24310.7 SMD 1044400 -10.859 -11.4573 1.26553 0 0 -439.908 PRESSURE: 1044400 -11910.4 238.19 323.74 238.19 -11847.2 -179.221 324.349 -198.394 -13581.3 GPRESSURE: 1044400 334.489 176.814 188.955 104.005 497.764 -46.2051 88.8614 -16.7275 -1421.4 PRESSAVG: 1044400 578.205 49.1142 68.1468 49.1142 691.328 -45.7916 66.4181 -62.8736 -1303.53 GPRESSAVG: 1044400 571.458 44.5811 76.9149 57.9961 690.369 -40.3467 48.2668 -71.7668 -1300.13 ENERGY: 1044400 6294.7520 12252.2696 5069.3035 241.6901 -113386.7486 1209.8517 3.1391 0.0000 35336.1994 -52979.5432 309.5938 -88315.7426 -52788.9023 309.4645 -12446.2973 -196.3819 455577.8630 -11.3317 -12.7672 SMD 1044500 -10.8559 -11.4108 1.56117 0 0 -460.518 PRESSURE: 1044500 -11733.1 180.5 176.078 180.5 -11699.2 -357.584 175.438 -368.214 -12783.2 GPRESSURE: 1044500 779.94 -79.8864 81.9841 24.3033 407.866 -67.6219 122.361 -233.363 -723.229 PRESSAVG: 1044500 541.686 29.8327 45.0666 29.8327 565.769 -231.822 44.141 -247.356 -1061.51 GPRESSAVG: 1044500 540.879 45.7502 38.2099 24.7012 561.743 -233.966 56.9058 -240.437 -1072.6 ENERGY: 1044500 6330.0099 12224.8964 5043.7583 233.3447 -113427.6754 1268.7136 1.8193 0.0000 35389.0872 -52936.0460 310.0572 -88325.1332 -52742.6434 309.5268 -12071.8412 154.8589 455543.9031 15.3148 10.0087 SMD 1044600 -10.4242 -11.4928 1.70082 0 0 -470.291 PRESSURE: 1044600 -12226.8 197.991 -65.4812 197.991 -11927 15.4836 -69.6371 18.5928 -12785.5 GPRESSURE: 1044600 300.229 87.3756 -47.4287 158.89 291.853 66.5674 -36.5921 95.866 -831.72 PRESSAVG: 1044600 517.009 147.926 74.3879 147.926 422.5 -108.757 70.7643 -110.728 -919.076 GPRESSAVG: 1044600 523.501 126.096 74.2017 142.593 425.124 -117.577 67.4865 -115.421 -919.511 ENERGY: 1044600 6425.6486 12095.5930 5084.3282 237.7923 -113515.9557 1418.8400 1.3842 0.0000 35326.3353 -52926.0342 309.5074 -88252.3695 -52727.5845 309.2783 -12313.0952 -79.8794 455795.6933 6.8111 9.7047 SMD 1044700 -10.4162 -11.3979 1.55749 0 0 -460.402 PRESSURE: 1044700 -11111.1 2.71763 115.201 2.71763 -11341.4 -647.247 110.75 -644.098 -12154.1 GPRESSURE: 1044700 1177.88 -10.9272 222.872 -72.81 659.385 -375.322 261.261 -180.549 -108.155 PRESSAVG: 1044700 392.506 89.7622 45.259 89.7622 426.827 -89.4716 45.3495 -89.7753 -950.743 GPRESSAVG: 1044700 394.413 96.0717 53.5649 96.4614 429.391 -81.6952 54.6012 -91.0939 -948.797 ENERGY: 1044700 6361.1681 12238.9709 5012.5354 250.0685 -113462.2565 1331.1107 1.2832 0.0000 35338.8025 -52928.3171 309.6166 -88267.1197 -52746.5647 309.5920 -11535.5308 576.3697 455508.0674 -43.8031 -41.6646 SMD 1044800 -10.3685 -11.1198 1.73899 0 0 -473.082 PRESSURE: 1044800 -12099.7 172.29 -115.881 172.29 -12080.4 -470.16 -121.314 -474.994 -13463.8 GPRESSURE: 1044800 146.056 222.014 -72.2707 113.267 52.8394 -137.29 24.4347 -47.2604 -1368.93 PRESSAVG: 1044800 598.585 41.939 13.3315 41.939 445.548 -178.865 7.72586 -177.148 -957.523 GPRESSAVG: 1044800 590.344 48.6077 7.76223 41.5284 446.948 -181.453 5.85387 -175.208 -950.223 ENERGY: 1044800 6407.6535 12350.4344 5037.0523 263.6140 -113312.7151 1046.4435 1.8867 0.0000 35247.5630 -52958.0676 308.8172 -88205.6306 -52772.8348 309.7491 -12547.9759 -390.0109 455704.5965 28.8699 29.0229 SMD 1044900 -10.3482 -11.5116 1.73863 0 0 -473.126 PRESSURE: 1044900 -12171.9 64.8425 17.2565 64.8425 -11924.3 -105.724 15.0022 -114.779 -13048.8 GPRESSURE: 1044900 628.759 -19.2263 -54.8748 -101.556 340.415 -113.773 -188.498 -121.235 -1135.59 PRESSAVG: 1044900 422.331 98.6008 2.34076 98.6008 449.439 -107.015 -0.745596 -116.326 -956.856 GPRESSAVG: 1044900 425.669 89.5718 -6.22978 98.1011 453.846 -99.4574 6.24307 -123.357 -961.039 ENERGY: 1044900 6369.0451 12286.6335 5029.8319 249.7888 -113249.0439 1190.8414 1.6276 0.0000 35197.9167 -52923.3589 308.3823 -88121.2757 -52738.5906 309.8739 -12381.6615 -55.4720 455819.4908 -28.3618 -27.1746 SMD 1045000 -10.4632 -11.5156 1.93448 0 0 -486.803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1045000 -11980.1 218.403 102.449 218.403 -11828.3 56.841 99.2211 53.7104 -12668.3 GPRESSURE: 1045000 549.739 122.32 164.005 119.74 306.746 152.812 61.3194 334.062 -705.256 PRESSAVG: 1045000 506.438 48.9509 -36.7551 48.9509 539.194 -46.6258 -39.5787 -52.7511 -1016.49 GPRESSAVG: 1045000 508.349 51.3301 -33.1123 47.7297 539.162 -51.6448 -50.9748 -34.5457 -1017.69 TIMING: 1045000 CPU: 24282.6, 0.0232722/step Wall: 24282.6, 0.0232722/step, 32.0316 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1045000 6502.7729 12271.4199 5074.0727 250.1395 -113319.3785 1052.2220 0.9462 0.0000 35251.8912 -52915.9141 308.8551 -88167.8052 -52732.7061 309.1221 -12158.8941 50.4096 455554.4386 9.7132 9.9389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1045000 WRITING COORDINATES TO DCD FILE AT STEP 1045000 WRITING COORDINATES TO RESTART FILE AT STEP 1045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1045000 FINISHED WRITING RESTART VELOCITIES SMD 1045100 -10.5445 -11.4414 1.85423 0 0 -481.297 PRESSURE: 1045100 -12179 63.0737 -241.553 63.0737 -11503.6 -79.3104 -250.854 -84.5183 -13621.9 GPRESSURE: 1045100 349.287 184.026 -17.5289 135.689 293.667 6.96095 -110.076 51.6965 -1394.35 PRESSAVG: 1045100 533.765 138.882 45.099 138.882 484.429 94.9693 40.0512 88.7661 -956.803 GPRESSAVG: 1045100 535.521 145.27 51.9564 139.268 475.607 96.4873 44.3904 79.1671 -955.261 ENERGY: 1045100 6462.7195 12241.1093 5056.9054 255.5469 -113324.5671 1117.0771 1.1179 0.0000 35208.7788 -52981.3121 308.4774 -88190.0909 -52796.4313 310.3251 -12434.7906 -250.4663 455775.3232 20.4639 18.6226 SMD 1045200 -10.5081 -11.4147 2.0523 0 0 -495.128 PRESSURE: 1045200 -11892.9 164.745 -21.6971 164.745 -12132.3 -20.484 -28.9858 -26.2458 -12753.1 GPRESSURE: 1045200 619.528 147.849 112.07 215.759 579.357 118.373 275.968 -2.83938 -629.302 PRESSAVG: 1045200 514.931 36.7092 13.1353 36.7092 495.642 -98.1115 5.61012 -103.523 -997.191 GPRESSAVG: 1045200 512.126 38.0291 7.52956 41.87 503.028 -105.753 6.51253 -98.6585 -1004.2 ENERGY: 1045200 6483.2467 12294.2492 5046.6712 256.3764 -113554.1821 1304.1954 1.1014 0.0000 35148.1684 -53020.1734 307.9464 -88168.3418 -52837.9435 309.0072 -12259.4239 189.8611 454862.0626 4.4606 3.6527 SMD 1045300 -10.3636 -11.5425 2.37339 0 0 -517.506 PRESSURE: 1045300 -12311 286.226 -131.297 286.226 -12276.1 -156.188 -118.596 -159.408 -14104.1 GPRESSURE: 1045300 -58.4755 156.564 -66.6358 365.947 160.612 -6.70113 131.671 -76.835 -1799.56 PRESSAVG: 1045300 638.11 49.7407 79.6155 49.7407 440.758 32.8911 79.3025 31.3862 -999.008 GPRESSAVG: 1045300 631.698 56.9848 81.43 39.2881 441.404 29.5484 63.8359 23.7091 -989.906 ENERGY: 1045300 6335.3975 12225.2510 5040.2734 247.5011 -113382.8069 1076.4231 0.3837 0.0000 35320.9430 -53136.6341 309.4601 -88457.5772 -52944.8746 308.9059 -12897.0279 -565.8084 456333.3309 26.6202 27.7317 SMD 1045400 -10.1976 -11.3056 2.69408 0 0 -539.857 PRESSURE: 1045400 -11147.3 396.033 -464.734 396.033 -11567.5 0.0525329 -453.404 -4.25259 -12604 GPRESSURE: 1045400 951.386 226.038 -230.23 323.389 634.809 -61.9808 -227.819 20.5972 -634.348 PRESSAVG: 1045400 561.14 50.6857 -32.005 50.6857 480.019 -9.06418 -18.8823 -12.9272 -1082.53 GPRESSAVG: 1045400 563.593 35.7573 -35.7435 60.1907 466.229 2.50522 -8.45742 -12.7879 -1084.56 ENERGY: 1045400 6372.1196 12339.8886 5042.2296 256.9586 -113770.1761 1473.0609 1.5005 0.0000 35116.4198 -53167.9986 307.6682 -88284.4184 -52978.5116 308.5574 -11772.9090 317.2822 455897.5180 -13.7895 -18.2458 SMD 1045500 -10.52 -11.7577 2.1983 0 0 -505.481 PRESSURE: 1045500 -11208.6 238.623 -75.3946 238.623 -11721.2 -0.188122 -69.7962 -16.9042 -12391 GPRESSURE: 1045500 1039.52 68.3909 -244.869 140.873 772.121 56.4133 -180.842 -134.759 -476.566 PRESSAVG: 1045500 531.522 122.87 -63.6124 122.87 414.724 97.6381 -52.7624 85.4568 -995.789 GPRESSAVG: 1045500 535.956 124.497 -66.2052 114.167 424.867 86.3906 -47.0495 85.2586 -995.906 ENERGY: 1045500 6465.7806 12269.2508 5017.3595 238.4806 -113636.3893 1446.4806 2.8488 0.0000 35087.0254 -53109.1630 307.4107 -88196.1884 -52925.0989 308.9477 -11773.6019 445.0236 456405.9006 -16.5140 -11.6944 SMD 1045600 -10.4999 -11.3801 2.41945 0 0 -520.915 PRESSURE: 1045600 -11850.8 217.011 26.9109 217.011 -12286.5 331.27 36.8846 320.405 -12851.3 GPRESSURE: 1045600 -36.9189 115.793 77.173 178.824 266.386 301.011 153.017 274.589 -961.041 PRESSAVG: 1045600 485.898 18.8648 -26.5982 18.8648 405.763 31.7323 -21.9148 19.8638 -844.18 GPRESSAVG: 1045600 489.137 22.8997 -12.987 23.6273 408.111 42.4468 -22.1582 19.9344 -846.462 ENERGY: 1045600 6419.6426 12301.4383 4994.2611 253.0589 -113327.6570 1139.9870 2.9837 0.0000 35132.1775 -53084.1078 307.8063 -88216.2854 -52892.9679 308.1479 -12329.5502 -243.8581 457032.4989 15.8271 16.9289 SMD 1045700 -10.4008 -11.6589 2.26416 0 0 -510.195 PRESSURE: 1045700 -11562.6 796.043 -266.454 796.043 -11936.2 -1.95107 -257.122 -16.1253 -12919.1 GPRESSURE: 1045700 535.512 327.934 -126.565 386.311 269.837 152.123 -298.347 59.9092 -1166.59 PRESSAVG: 1045700 510.867 58.4377 -21.9167 58.4377 502.935 -76.0164 -11.938 -87.4536 -972.361 GPRESSAVG: 1045700 506.659 57.1619 -28.7206 63.718 501.527 -83.6547 -11.5921 -86.3845 -971.415 ENERGY: 1045700 6425.4666 12132.2234 5020.5845 246.4299 -113508.9057 1193.1783 1.3907 0.0000 35354.6830 -53134.9493 309.7557 -88489.6323 -52940.8832 308.7023 -12139.3026 -120.4151 456808.5500 13.8135 12.2570 SMD 1045800 -10.4787 -11.6769 2.12891 0 0 -500.868 PRESSURE: 1045800 -11566 475.898 -34.3329 475.898 -11982.5 126.491 -21.1509 119.49 -13372.1 GPRESSURE: 1045800 623.841 445.577 4.90133 237.606 126.497 265.368 136.878 229.106 -1402.78 PRESSAVG: 1045800 639.162 230.421 -36.1235 230.421 368.977 -32.5021 -28.6084 -41.0805 -919.386 GPRESSAVG: 1045800 636.797 223.63 -34.4378 223.641 373.397 -26.1718 -33.8789 -47.8225 -914.08 ENERGY: 1045800 6432.2205 12168.3950 5032.6271 244.1870 -113383.0371 1136.6453 1.6110 0.0000 35270.9803 -53096.3709 309.0224 -88367.3512 -52911.9206 309.1582 -12306.8524 -217.4807 457448.0960 29.5843 32.0381 SMD 1045900 -10.4388 -11.5336 1.9091 0 0 -485.665 PRESSURE: 1045900 -11524.5 19.0053 -317.892 19.0053 -11991.3 89.3016 -309.021 88.56 -13170 GPRESSURE: 1045900 748.486 2.31868 -170.016 47.9825 421.012 50.1851 -71.5516 191.623 -864.408 PRESSAVG: 1045900 529.519 99.2816 -48.3182 99.2816 477.886 -13.1431 -39.1175 -14.9372 -1033.59 GPRESSAVG: 1045900 532.785 100.432 -50.7749 115.859 478.2 -4.75834 -36.9332 -10.4946 -1028.27 ENERGY: 1045900 6386.8432 12212.2529 4992.2648 270.0706 -113603.9565 1243.4050 0.6416 0.0000 35348.7213 -53149.7572 309.7035 -88498.4785 -52962.3574 308.8533 -12228.5852 101.6966 456286.8809 -8.7281 -5.7633 SMD 1046000 -10.5925 -11.6147 1.89064 0 0 -484.452 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1046000 WRITING COORDINATES TO RESTART FILE AT STEP 1046000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1046000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1046000 -11660.9 323.856 -69.312 323.856 -11834.5 282.607 -57.5137 276.323 -13546.9 GPRESSURE: 1046000 772.2 131.423 153.676 132.695 346.61 171.925 -25.5835 223.409 -1214.63 PRESSAVG: 1046000 655.948 24.836 -78.0131 24.836 412.161 70.3291 -67.132 64.6566 -1146.24 GPRESSAVG: 1046000 660.084 33.0568 -79.2472 7.2143 405.187 58.8749 -69.0283 60.1601 -1151.34 TIMING: 1046000 CPU: 24305.9, 0.0232981/step Wall: 24305.9, 0.0232981/step, 32.0608 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1046000 6399.7781 12182.6373 5056.4755 233.2889 -113585.4517 1208.5654 0.7300 0.0000 35340.5671 -53163.4093 309.6321 -88503.9764 -52971.9777 309.1591 -12347.4102 -31.9401 457331.8203 -26.0431 -28.6900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1046000 SMD 1046100 -10.4819 -11.1433 1.93606 0 0 -487.678 PRESSURE: 1046100 -11644.4 516.323 -174.196 516.323 -11928.2 304.121 -171.905 292.792 -13567.4 GPRESSURE: 1046100 685.016 361.754 -236.51 449.984 305.31 257.426 -144.288 88.4733 -1149.3 PRESSAVG: 1046100 743.632 111.573 -25.0045 111.573 384.744 122.412 -18.4721 112.241 -1039.65 GPRESSAVG: 1046100 745.058 106.189 -25.8096 115.783 388.492 121.443 -19.7642 112.223 -1040.56 ENERGY: 1046100 6450.3371 12202.8242 5076.2324 251.1986 -113283.0804 1125.7753 0.4613 0.0000 34987.0354 -53189.2162 306.5346 -88176.2516 -53001.4523 309.0637 -12380.0059 -52.9905 456006.4811 29.5744 30.9984 SMD 1046200 -10.3981 -11.4336 1.85272 0 0 -481.956 PRESSURE: 1046200 -11281.4 197.531 152.44 197.531 -11630.2 356.465 159.719 352.654 -12924.9 GPRESSURE: 1046200 854.655 201.536 5.03984 263.577 671.474 106.201 188.791 298.266 -925.281 PRESSAVG: 1046200 636.528 128.995 -56.2271 128.995 366.814 79.5431 -50.4346 72.8072 -1035.08 GPRESSAVG: 1046200 628.642 132.9 -49.4192 127.559 373.248 76.242 -42.9588 79.4735 -1035.14 ENERGY: 1046200 6364.0229 12172.8684 5040.5725 236.7551 -113442.4554 1354.1284 0.5117 0.0000 35056.5484 -53217.0478 307.1437 -88273.5962 -53036.5805 307.9751 -11945.4995 200.2825 455583.4299 -10.5806 -11.0828 SMD 1046300 -10.6518 -11.4827 1.78385 0 0 -477.241 PRESSURE: 1046300 -11166.8 26.1193 -32.8917 26.1193 -11645.5 -57.3775 -31.9311 -62.3467 -12913.6 GPRESSURE: 1046300 789.842 105.613 110.457 73.1538 561.997 -113.126 -182.104 67.2495 -894.372 PRESSAVG: 1046300 628.672 97.2415 -44.6032 97.2415 366.324 153.709 -38.9587 145.195 -1013.92 GPRESSAVG: 1046300 625.376 105.126 -51.1991 104.117 368.908 155.721 -42.729 149.545 -1013.59 ENERGY: 1046300 6424.6844 12224.5953 5078.4369 254.6357 -113339.5902 1050.0138 0.3976 0.0000 35074.6356 -53232.1910 307.3021 -88306.8266 -53048.3922 307.8468 -11908.6299 152.4890 456449.6892 -6.3091 -6.4361 SMD 1046400 -10.468 -11.5359 2.19786 0 0 -506.075 PRESSURE: 1046400 -11981.4 -105.648 -228.645 -105.648 -12192.1 34.1104 -228.473 26.6522 -13682.7 GPRESSURE: 1046400 510.53 -121.048 -73.3626 -25.2711 164.69 -128.94 -74.8913 73.1214 -1562.17 PRESSAVG: 1046400 595.334 21.8143 -97.9593 21.8143 412.816 9.50147 -93.1997 -1.79808 -972.544 GPRESSAVG: 1046400 610.623 12.0452 -97.3398 19.2794 403.253 14.4993 -89.5024 -6.42292 -975.561 ENERGY: 1046400 6457.1089 12240.8293 5028.8833 265.0017 -113448.8263 1025.5348 0.4529 0.0000 35330.1340 -53100.8814 309.5407 -88431.0154 -52910.8444 309.2694 -12618.7596 -295.6483 457004.3981 11.8691 12.7719 SMD 1046500 -11.0585 -11.308 1.97682 0 0 -490.787 PRESSURE: 1046500 -12218.4 -13.0683 -82.3967 -13.0683 -12472.4 -159.067 -71.3302 -161.414 -13674.9 GPRESSURE: 1046500 98.3883 252.284 -63.0808 83.3762 326.527 -106.403 166.455 -275.111 -1400.9 PRESSAVG: 1046500 772.005 90.342 33.8197 90.342 384.476 88.6072 40.4702 82.7955 -1047.77 GPRESSAVG: 1046500 763.333 88.7501 32.2325 86.9564 387.767 85.3602 43.0888 87.931 -1052.87 ENERGY: 1046500 6383.1708 12271.9708 5019.2348 246.3118 -113497.8642 1249.7246 1.0221 0.0000 35171.6573 -53154.7720 308.1522 -88326.4293 -52961.7405 309.1585 -12788.5981 -325.3266 456551.8135 36.2357 32.7435 SMD 1046600 -11.0782 -11.2143 1.94641 0 0 -488.744 PRESSURE: 1046600 -11819.7 201.883 278.023 201.883 -12463.3 -15.311 282.296 -28.0478 -13636.2 GPRESSURE: 1046600 564.292 44.2868 265.34 82.5702 191.138 225.015 287.577 115.673 -1091.98 PRESSAVG: 1046600 670.673 19.6935 -68.1761 19.6935 487.028 48.8311 -61.6232 40.0845 -1114.86 GPRESSAVG: 1046600 664.873 19.4222 -64.0976 26.8726 486.475 49.1473 -60.0055 40.7456 -1110.67 ENERGY: 1046600 6503.6370 12145.7653 5009.4425 248.4153 -113245.1677 1011.9937 1.9228 0.0000 35124.4443 -53199.5468 307.7385 -88323.9910 -53013.2772 308.1712 -12639.7430 -112.1837 457205.7933 14.2790 13.5585 SMD 1046700 -11.4215 -10.9784 1.86762 0 0 -483.339 PRESSURE: 1046700 -11702 376.387 -189.553 376.387 -11379.4 -99.1548 -188.15 -120.58 -13875.9 GPRESSURE: 1046700 567.323 213.312 17.9543 159.756 679.644 -75.2937 -47.9033 -21.1285 -1447 PRESSAVG: 1046700 687.827 80.5113 -43.6793 80.5113 461.818 -13.13 -40.4296 -33.0684 -1157.2 GPRESSAVG: 1046700 688.568 87.7844 -45.6312 76.1197 448.103 -10.9167 -37.9939 -40.3781 -1148.89 ENERGY: 1046700 6405.7687 12291.1886 4968.9695 262.4047 -113408.3941 1141.4378 2.1144 0.0000 35121.2040 -53215.3064 307.7101 -88336.5104 -53028.1953 307.9974 -12319.0879 -66.6789 456963.5214 -2.5200 -4.0744 SMD 1046800 -10.6017 -11.4827 1.96124 0 0 -489.913 PRESSURE: 1046800 -11258.3 140.358 192.873 140.358 -11594.3 94.4061 201.228 76.9194 -13083 GPRESSURE: 1046800 828.944 37.1398 345.535 65.8562 496.566 266.949 295.913 109.879 -893.232 PRESSAVG: 1046800 730.916 56.0556 -20.6384 56.0556 408.8 -4.84221 -17.8148 -23.8205 -1179.14 GPRESSAVG: 1046800 742.031 52.5825 -22.9665 49.9901 414.511 -8.0102 -19.1159 -30.8081 -1184.6 ENERGY: 1046800 6344.7995 12230.0699 5060.5174 272.2222 -113660.2930 1411.6116 1.3880 0.0000 35108.2421 -53231.4423 307.5966 -88339.6844 -53051.9064 309.2909 -11978.5349 144.0927 456269.5421 -13.1413 -9.3533 SMD 1046900 -10.8716 -11.3258 1.78697 0 0 -477.874 PRESSURE: 1046900 -11435.3 93.5874 -185.823 93.5874 -11392.3 43.9242 -169.588 32.7439 -13153.4 GPRESSURE: 1046900 507.336 -43.5603 -5.70786 -25.3802 305.147 -178.244 -119.01 -180.518 -1104.47 PRESSAVG: 1046900 696.161 29.8743 97.6011 29.8743 367.031 -11.5084 114.562 -31.8679 -1066.24 GPRESSAVG: 1046900 691.896 36.1326 103.99 25.0595 373.008 -13.9127 109.216 -31.6189 -1058.83 ENERGY: 1046900 6317.6590 12021.7575 5040.7208 258.1047 -113147.5646 1125.8104 1.1686 0.0000 35231.3699 -53150.9738 308.6754 -88382.3437 -52961.3093 307.6867 -11993.6522 -97.3285 457518.0251 -1.0165 2.0238 SMD 1047000 -10.4397 -11.7624 1.41531 0 0 -452.121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1047000 -12248 -27.6184 -155.364 -27.6184 -11836.2 -167.375 -139.852 -194.23 -13626.7 GPRESSURE: 1047000 27.31 -104.41 30.526 58.212 205.316 -333.914 10.8003 -204.141 -1621.41 PRESSAVG: 1047000 662.733 -4.16706 10.9814 -4.16705 389.005 23.218 22.0134 8.40581 -1031.19 GPRESSAVG: 1047000 668.149 -17.4561 12.7927 14.3215 387.572 23.4293 13.2754 23.1949 -1030.13 TIMING: 1047000 CPU: 24329, 0.0231329/step Wall: 24329, 0.0231329/step, 31.8271 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1047000 6422.9099 12214.8769 5059.5963 244.0009 -113370.1051 1203.7579 0.8579 0.0000 35053.8837 -53170.2216 307.1203 -88224.1053 -52988.5663 308.0344 -12570.2906 -462.9273 457226.2340 6.8485 8.5318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1047000 WRITING COORDINATES TO DCD FILE AT STEP 1047000 WRITING COORDINATES TO RESTART FILE AT STEP 1047000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1047000 FINISHED WRITING RESTART VELOCITIES SMD 1047100 -10.6274 -10.9757 1.46593 0 0 -455.708 PRESSURE: 1047100 -11706.3 -127.539 -424.975 -127.539 -11899.3 187.161 -432.679 170.612 -12811.4 GPRESSURE: 1047100 1059.42 -85.0149 -303.775 -159.563 964.674 187.683 -220.258 -22.1485 -600.871 PRESSAVG: 1047100 631.436 87.1242 -44.5753 87.1242 360.457 108.219 -48.5817 92.5709 -1031.21 GPRESSAVG: 1047100 634.646 95.9033 -44.61 78.8114 378.038 123.557 -46.9216 77.3523 -1042.99 ENERGY: 1047100 6476.4649 12297.3746 5086.1171 252.4808 -113619.7465 1422.0250 1.7866 0.0000 34893.3176 -53190.1798 305.7135 -88083.4974 -53008.1801 307.4836 -12138.9854 474.4082 455632.8201 -13.1051 -10.1031 SMD 1047200 -10.4674 -11.3226 1.32637 0 0 -446.081 PRESSURE: 1047200 -12154.7 103.642 -71.4026 103.642 -12275.5 138.716 -73.4251 124.557 -13642.7 GPRESSURE: 1047200 319.466 193.629 -8.20724 136.325 458.693 18.1613 218.387 -138.078 -1040.56 PRESSAVG: 1047200 621.473 107.673 20.6011 107.673 408.399 34.31 15.2148 20.342 -1102.51 GPRESSAVG: 1047200 602.927 104.653 2.05422 109.016 399.545 28.489 21.4741 27.5555 -1098.32 ENERGY: 1047200 6487.0010 12192.0688 5051.0439 242.2012 -113404.5810 1139.2024 0.9738 0.0000 35076.4393 -53215.6505 307.3179 -88292.0898 -53036.5087 307.8007 -12690.9700 -87.4685 456611.4917 -24.2121 -31.9504 SMD 1047300 -10.6402 -11.488 1.69904 0 0 -472.043 PRESSURE: 1047300 -11966.7 57.0208 -372.861 57.0208 -11752.6 36.9903 -366.166 29.4836 -13611.6 GPRESSURE: 1047300 629.769 206.74 -115.055 138.486 675.493 -14.4413 -56.0816 3.2988 -1122.61 PRESSAVG: 1047300 645.573 78.8322 -23.6325 78.8322 424.764 -5.50484 -21.1344 -19.4956 -1014.18 GPRESSAVG: 1047300 650.936 73.4721 -5.99083 78.5317 413.468 -5.28841 -20.7498 -17.6544 -1019.45 ENERGY: 1047300 6397.8448 12220.7776 5069.1307 242.3061 -113564.2597 1374.3972 1.4161 0.0000 35114.8009 -53143.5863 307.6540 -88258.3872 -52963.7571 308.2129 -12443.6364 60.8842 457259.8410 18.7199 14.9835 SMD 1047400 -10.7659 -11.7754 2.14832 0 0 -503.328 PRESSURE: 1047400 -11512.7 -148.031 -595.831 -148.031 -11172.5 -111.036 -590.66 -118.793 -12970.9 GPRESSURE: 1047400 879.163 -211.825 -384.052 -3.31327 838.135 -249.499 -391.134 -46.0077 -801.619 PRESSAVG: 1047400 577.894 139.697 -52.8641 139.697 478.093 67.6772 -49.7098 59.9188 -953.633 GPRESSAVG: 1047400 578.018 152.94 -49.3945 129.998 468.956 64.0757 -55.392 68.4944 -946.631 ENERGY: 1047400 6457.9463 12208.5491 5053.4971 251.8971 -113568.0176 1398.0926 0.9933 0.0000 35083.8786 -53113.1634 307.3831 -88197.0420 -52931.5509 308.8797 -11885.3657 305.2264 456672.8711 34.1181 33.4481 SMD 1047500 -10.773 -11.5932 1.79337 0 0 -478.736 PRESSURE: 1047500 -11212.9 70.3689 -247.355 70.3689 -11415 230.833 -247.613 233.825 -13111 GPRESSURE: 1047500 521.998 -30.3013 -89.1758 105.286 364.81 -27.7977 -20.8955 -34.5037 -1259.28 PRESSAVG: 1047500 681.891 105.844 13.8933 105.844 444.306 90.6756 14.2807 89.6462 -1185.79 GPRESSAVG: 1047500 681.317 98.2187 13.0369 111.861 446.261 80.083 11.4656 79.4011 -1177.78 ENERGY: 1047500 6450.3746 12216.1989 5034.5513 254.2355 -113258.8966 1098.9301 0.2376 0.0000 35113.4553 -53090.9133 307.6423 -88204.3686 -52910.7835 308.9096 -11912.9718 -124.1566 457901.0740 -19.8634 -16.7345 SMD 1047600 -10.8154 -11.4323 1.65678 0 0 -469.315 PRESSURE: 1047600 -11162.2 -26.6893 520.892 -26.6893 -11669.4 213.491 523.467 209.089 -12606.9 GPRESSURE: 1047600 945.727 55.7587 403.327 5.24351 333.098 212.239 382.15 294.287 -903.876 PRESSAVG: 1047600 661.721 110.423 157.807 110.423 405.105 69.5581 158.19 65.722 -1000.06 GPRESSAVG: 1047600 663.373 103.921 145.847 109.102 421.116 76.9393 164.929 65.1214 -1004.37 ENERGY: 1047600 6315.6515 12182.6954 5029.2462 262.1948 -113430.2793 1177.2209 0.3295 0.0000 35354.4085 -53108.5324 309.7533 -88462.9410 -52914.8660 308.5819 -11812.8406 124.9826 457185.6853 22.2548 26.7057 SMD 1047700 -10.5671 -11.4202 1.58934 0 0 -464.699 PRESSURE: 1047700 -11487 367.975 242.28 367.975 -12135.7 28.1723 246.378 26.1999 -13126.9 GPRESSURE: 1047700 892.346 195.634 116.852 128.728 365.376 -38.7817 87.3793 55.5489 -1044.82 PRESSAVG: 1047700 668.188 74.1707 104.41 74.1707 389.161 74.7649 109.77 73.9389 -1022.18 GPRESSAVG: 1047700 669.708 71.4335 105.769 66.181 390.214 71.5995 101.225 72.4977 -1025.68 ENERGY: 1047700 6416.1776 12196.2578 4989.5070 249.0181 -113328.0479 1224.0862 0.4358 0.0000 35139.7407 -53112.8246 307.8726 -88252.5653 -52930.5960 308.7883 -12249.8640 70.9658 457296.2330 11.7214 11.4132 SMD 1047800 -10.7978 -11.0737 1.49628 0 0 -458.303 PRESSURE: 1047800 -11985 160.799 59.3965 160.799 -12248.8 251.073 65.7771 259.873 -13535.3 GPRESSURE: 1047800 136.967 97.374 128.536 84.047 112.78 41.2075 -63.0929 165.24 -1420.87 PRESSAVG: 1047800 609.617 28.3675 148.638 28.3675 427.856 63.6544 151.811 64.6902 -1050.49 GPRESSAVG: 1047800 608.23 43.3442 155.365 35.6666 422.018 63.4523 146.721 65.6755 -1052.18 ENERGY: 1047800 6361.9676 12116.6693 4991.2433 251.5731 -112950.9715 1059.4407 0.2461 0.0000 35083.0782 -53086.7533 307.3761 -88169.8314 -52895.1597 308.0894 -12589.7048 -390.3748 457817.2623 -4.3404 -7.3090 SMD 1047900 -10.6835 -10.8777 1.17052 0 0 -435.739 PRESSURE: 1047900 -11397.1 32.2662 494.038 32.2662 -11836.7 414.086 498.325 415.569 -13264.6 GPRESSURE: 1047900 695.423 -28.8288 308.421 -10.8244 643.678 275.661 404.679 459.408 -1019.82 PRESSAVG: 1047900 596.998 76.4721 -38.4527 76.4721 449.73 117.798 -33.7434 123.196 -1101.01 GPRESSAVG: 1047900 595.507 63.0219 -44.1152 82.151 453.088 119.192 -27.4494 120.651 -1096.26 ENERGY: 1047900 6323.6914 12153.9948 5042.7503 240.5690 -113363.6096 1316.1449 0.4328 0.0000 35120.4587 -53165.5678 307.7036 -88286.0265 -52975.3037 308.1137 -12166.1177 106.4262 456997.5999 -18.0933 -15.8895 SMD 1048000 -10.768 -11.161 1.50207 0 0 -458.844 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1048000 -11579.8 -265.064 -7.22339 -265.064 -11660.8 159.926 -11.3788 163.092 -12918.8 GPRESSURE: 1048000 550.292 6.81785 24.7881 -168.387 722.437 122.658 89.6944 116.509 -857.747 PRESSAVG: 1048000 433.564 46.2074 99.9801 46.2074 456.924 93.6893 98.4242 98.0183 -951.541 GPRESSAVG: 1048000 436.796 50.9761 103.752 48.8964 453.647 99.2426 108.068 102.8 -961.882 TIMING: 1048000 CPU: 24352.3, 0.023281/step Wall: 24352.3, 0.023281/step, 32.0243 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1048000 6347.6041 12212.7185 5037.5234 261.0103 -113234.2216 1085.0248 0.5752 0.0000 35189.0923 -53100.6731 308.3049 -88289.7653 -52916.9061 307.9493 -12053.1268 138.3272 457692.7807 -20.3511 -23.8130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1048000 WRITING COORDINATES TO DCD FILE AT STEP 1048000 WRITING COORDINATES TO RESTART FILE AT STEP 1048000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1048000 FINISHED WRITING RESTART VELOCITIES SMD 1048100 -10.8213 -11.1709 1.57522 0 0 -463.996 PRESSURE: 1048100 -12075.6 171.15 14.5411 171.15 -11898.4 -67.1812 10.6368 -66.0284 -13832.1 GPRESSURE: 1048100 324.287 116.415 -12.7929 236.808 415.25 -284.061 4.36193 -252.121 -1572.59 PRESSAVG: 1048100 661.973 13.4489 -68.8797 13.4489 486.551 37.4572 -74.3584 39.1911 -1180.75 GPRESSAVG: 1048100 661.033 19.773 -61.6637 10.4495 490.869 38.2651 -78.9269 48.1839 -1172.65 ENERGY: 1048100 6495.7101 12147.5039 5026.1505 238.9339 -113629.4388 1438.4141 0.8631 0.0000 35101.8341 -53180.0291 307.5404 -88281.8633 -52992.3123 308.5149 -12602.0205 -277.6849 456873.9511 -10.7430 -6.9173 SMD 1048200 -10.8363 -11.0598 1.71633 0 0 -473.87 PRESSURE: 1048200 -11251 42.5997 -493.334 42.5997 -11359 -40.9848 -504.214 -37.9351 -13205.7 GPRESSURE: 1048200 783.735 86.4377 -335.009 104.645 607.824 61.6022 -315.749 -143.396 -901.797 PRESSAVG: 1048200 632.325 121.399 -37.4744 121.399 480.678 -27.9217 -45.6815 -28.2587 -1116.66 GPRESSAVG: 1048200 625.409 107.737 -38.0074 125.866 474.509 -25.4166 -42.9977 -44.0955 -1111.33 ENERGY: 1048200 6427.1165 12197.1262 5016.2340 243.9978 -113527.0214 1224.5735 0.5922 0.0000 35239.3014 -53178.0800 308.7448 -88417.3813 -52989.8303 309.1376 -11938.5716 163.2539 456586.4536 -1.2203 -3.8054 LDB: ============= START OF LOAD BALANCING ============== 24401.4 LDB: ============== END OF LOAD BALANCING =============== 24401.4 SMD 1048300 -10.6205 -11.0882 1.69858 0 0 -472.706 PRESSURE: 1048300 -11363.1 64.2092 -77.0596 64.2092 -11377 56.7266 -91.859 64.241 -12646.6 GPRESSURE: 1048300 954.874 147.982 -32.7215 178.613 800.114 163.024 -77.4922 49.2863 -612.082 PRESSAVG: 1048300 661.212 67.0824 -128.659 67.0824 496.656 24.4676 -143.273 29.7864 -1111.17 GPRESSAVG: 1048300 663.593 70.9138 -132.551 67.3014 496.039 30.34 -140.083 27.0929 -1129.06 ENERGY: 1048300 6436.2058 12165.0558 5010.1759 244.4081 -113972.0587 1600.0891 1.1940 0.0000 35283.0992 -53231.8308 309.1286 -88514.9299 -53045.0743 309.3341 -11795.5529 380.9685 455650.3097 15.5652 10.1903 LDB: ============= START OF LOAD BALANCING ============== 24403.7 LDB: TIME 24403.7 LOAD: AVG 1.53775 MAX 1.58108 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25589 LDB: TIME 24403.7 LOAD: AVG 1.53775 MAX 1.58108 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25589 LDB: ============== END OF LOAD BALANCING =============== 24403.7 SMD 1048400 -10.6471 -11.2496 1.91767 0 0 -487.998 PRESSURE: 1048400 -11778.2 340.701 -105.598 340.701 -11501.7 -192.219 -132.102 -177.315 -13203.8 GPRESSURE: 1048400 388.935 395.038 -33.6779 141.562 569.487 107.278 -73.7777 84.8997 -1131.91 PRESSAVG: 1048400 540.302 148.151 -16.5277 148.151 483.918 -18.7269 -39.3186 -5.8943 -1075.93 GPRESSAVG: 1048400 547.426 144.748 -18.0997 139.176 494.341 -27.5411 -50.6552 -1.20066 -1065.71 ENERGY: 1048400 6464.1356 12265.7370 4978.4316 235.0273 -113653.6311 1310.6592 2.1390 0.0000 35124.0225 -53273.4790 307.7348 -88397.5015 -53092.6215 309.3635 -12161.2316 -57.8299 456787.3669 -17.2348 -7.9826 SMD 1048500 -10.3878 -11.4825 1.90115 0 0 -486.92 PRESSURE: 1048500 -11849.7 80.0635 142.525 80.0635 -11915 -234.81 134.105 -230.975 -12979.3 GPRESSURE: 1048500 181.861 133.62 247.895 85.0162 301.991 -76.5697 18.1583 -155.631 -1203.62 PRESSAVG: 1048500 566.269 122.954 -30.1371 122.954 596.315 -116.578 -49.8287 -106.686 -1145.9 GPRESSAVG: 1048500 569.282 132.655 -25.5273 121.138 596.724 -116.117 -47.8509 -101.757 -1145.09 ENERGY: 1048500 6532.1994 12160.8071 5010.2899 240.8937 -113308.4022 1138.5373 1.0166 0.0000 35022.0297 -53202.6285 306.8412 -88224.6582 -53019.2290 308.2755 -12248.0148 -239.9238 457066.8200 5.5629 6.9716 SMD 1048600 -10.7922 -11.4332 1.87915 0 0 -485.46 PRESSURE: 1048600 -11501.7 108.128 64.4507 108.128 -11645.2 -66.2221 58.5051 -61.6709 -13413.5 GPRESSURE: 1048600 855.195 114.234 190.987 280.708 740.746 -92.8083 -0.136906 -52.963 -1352.92 PRESSAVG: 1048600 581.546 12.2312 37.1093 12.2312 576.965 -80.7745 24.223 -75.0125 -1162.12 GPRESSAVG: 1048600 579.92 10.8419 38.4295 8.76512 576.685 -82.4059 15.1604 -76.9356 -1161.23 ENERGY: 1048600 6455.6758 12150.0829 5081.8902 251.5067 -113786.3305 1610.0233 0.2245 0.0000 35047.8865 -53189.0405 307.0678 -88236.9270 -53004.0591 308.3266 -12186.8025 81.0071 455773.3587 -1.2023 -1.5405 SMD 1048700 -10.5643 -11.5414 2.16685 0 0 -505.519 PRESSURE: 1048700 -11805.2 -14.3105 22.8421 -14.3105 -11993 84.1938 32.6601 89.9467 -12688.3 GPRESSURE: 1048700 791.172 -32.1038 165.875 -52.1527 607.345 106.358 99.7406 180.932 -521.15 PRESSAVG: 1048700 593.889 -14.1554 63.4145 -14.1554 568.093 -13.5271 65.9675 -8.63878 -1152.93 GPRESSAVG: 1048700 597.189 -9.71527 54.8854 -6.30067 561.356 -23.268 82.0851 -0.885535 -1148.65 ENERGY: 1048700 6373.3217 12127.1993 4988.2929 249.8309 -113822.4776 1565.1255 1.1447 0.0000 35294.4676 -53223.0949 309.2282 -88517.5625 -53032.3233 308.8252 -12162.1754 292.4556 455547.9101 3.0181 3.2986 SMD 1048800 -10.4701 -11.2631 1.65017 0 0 -469.69 PRESSURE: 1048800 -11962.9 -140.653 -33.5666 -140.653 -11168.7 -73.8257 -17.0499 -69.58 -13361.7 GPRESSURE: 1048800 274.817 81.1459 64.9816 -44.5186 1058.74 99.1048 164.663 30.8 -1200.77 PRESSAVG: 1048800 596.989 57.5002 81.3725 57.5002 578.374 3.79288 99.6274 5.08935 -1136.53 GPRESSAVG: 1048800 589.57 65.53 91.1845 61.4269 572.014 9.64528 91.4266 -2.64579 -1133.94 ENERGY: 1048800 6313.7846 12109.0901 5014.7418 248.8389 -113179.8128 1110.1878 1.0818 0.0000 35126.0913 -53255.9965 307.7530 -88382.0878 -53072.1277 307.9530 -12164.4503 44.2628 456243.7782 12.9449 9.2142 SMD 1048900 -10.4131 -11.349 1.60299 0 0 -466.481 PRESSURE: 1048900 -11462.7 -326.095 334.004 -326.095 -11175.4 -164.6 333.641 -151.968 -13049.2 GPRESSURE: 1048900 809.34 82.726 222.233 -142.09 865.277 -79.2114 293.428 -77.1511 -542.837 PRESSAVG: 1048900 598.595 -79.1651 51.0983 -79.1651 569.365 54.9537 62.9625 64.3793 -1184.69 GPRESSAVG: 1048900 599.896 -80.5371 48.6203 -70.846 568.407 58.7727 69.9689 69.324 -1191.62 ENERGY: 1048900 6388.4903 12173.8026 5073.2171 235.8936 -113773.8280 1585.4572 0.4962 0.0000 35010.9070 -53305.5640 306.7438 -88316.4710 -53121.4143 307.6742 -11895.7977 377.2601 455244.2055 -5.5780 -7.7727 SMD 1049000 -10.3852 -11.2459 1.50377 0 0 -459.657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1049000 -11808.8 -352.176 -125.175 -352.176 -11608.9 7.92253 -121.762 19.0444 -13207.5 GPRESSURE: 1049000 315.046 -126.619 -267.597 -134.836 333.17 41.5155 -162.329 101.53 -950.808 PRESSAVG: 1049000 693.512 -22.2093 41.3435 -22.2093 492.696 130.058 43.7175 141.222 -1230.89 GPRESSAVG: 1049000 690.565 -33.085 28.3701 -30.2227 496.422 128.999 52.3643 140.464 -1233.79 TIMING: 1049000 CPU: 24375.6, 0.0233053/step Wall: 24375.6, 0.0233053/step, 32.0512 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1049000 6372.9215 12233.5490 4993.2447 220.9594 -113360.1048 1043.7379 0.7210 0.0000 35192.8600 -53302.1114 308.3380 -88494.9714 -53115.8202 308.1437 -12208.3770 -100.8637 455566.7702 -14.8953 -15.6022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1049000 WRITING COORDINATES TO DCD FILE AT STEP 1049000 WRITING COORDINATES TO RESTART FILE AT STEP 1049000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1049000 FINISHED WRITING RESTART VELOCITIES SMD 1049100 -10.4995 -11.0483 1.42989 0 0 -454.593 PRESSURE: 1049100 -11541.6 -289.017 271.8 -289.017 -11562.5 327.573 278.449 321.728 -13735.2 GPRESSURE: 1049100 240.588 -55.6351 204.362 -286.207 268.846 475.952 236.588 113.805 -1746.96 PRESSAVG: 1049100 715.346 -78.6067 32.2416 -78.6067 553.359 196.034 39.5887 195.98 -1177.8 GPRESSAVG: 1049100 716.356 -84.1804 31.7431 -82.4436 554.219 192.484 30.748 195.205 -1175.96 ENERGY: 1049100 6376.0025 12145.4930 5006.4142 250.1180 -113638.2124 1250.5922 1.0398 0.0000 35345.3316 -53263.2211 309.6738 -88608.5527 -53073.9091 308.4534 -12279.7893 -412.5071 455551.8424 30.3029 31.5373 SMD 1049200 -10.8051 -11.2575 1.85137 0 0 -483.947 PRESSURE: 1049200 -11546.1 -53.886 -165.763 -53.886 -11779.6 -34.8686 -169.644 -44.5427 -13599.9 GPRESSURE: 1049200 562.743 139.279 -82.3303 -17.4662 553.004 -83.547 -72.5846 103.306 -1416.2 PRESSAVG: 1049200 659.44 23.2581 41.64 23.2581 528.341 136.062 43.2963 128.701 -1228.55 GPRESSAVG: 1049200 657.707 38.385 53.4654 19.4819 540.817 140.2 46.5446 126.905 -1229.94 ENERGY: 1049200 6409.6622 12193.2415 4999.1006 265.4426 -113406.0899 1266.0979 1.0540 0.0000 35080.8884 -53190.6027 307.3569 -88271.4911 -53000.8410 308.6882 -12308.5186 -100.1510 453827.3745 -13.5896 -10.4736 SMD 1049300 -10.7957 -11.3855 1.35115 0 0 -449.261 PRESSURE: 1049300 -12119.9 -84.9082 -109.437 -84.9082 -11992.5 513.13 -104.025 506.067 -13232.4 GPRESSURE: 1049300 370.041 116.767 -65.3053 179.656 349.316 189.128 -56.2054 541.79 -1033.19 PRESSAVG: 1049300 604.281 65.0217 -71.9504 65.0217 575.648 46.2589 -68.8565 37.1564 -1143.34 GPRESSAVG: 1049300 607.585 66.3926 -75.5651 61.1386 571.694 47.8441 -68.0994 42.5925 -1139.63 ENERGY: 1049300 6384.4941 12085.6921 4991.4422 259.3041 -113270.8570 964.6738 1.0202 0.0000 35431.1373 -53153.0932 310.4256 -88584.2306 -52967.0673 308.5539 -12448.2753 -104.6116 455085.2329 12.1960 13.2151 SMD 1049400 -10.8192 -11.5581 1.79023 0 0 -479.838 PRESSURE: 1049400 -11946.2 -211.41 70.2321 -211.41 -12248.6 405.156 76.3715 402.991 -13173.4 GPRESSURE: 1049400 429.929 -272.849 -4.65796 -25.1765 -45.8028 341.707 -99.2917 325.974 -1073.14 PRESSAVG: 1049400 596.305 42.7004 67.8674 42.7004 489.788 110.086 73.5189 109.085 -1109.41 GPRESSAVG: 1049400 596.366 28.6103 59.8151 40.5941 476.194 103.503 69.1571 105.008 -1111.31 ENERGY: 1049400 6281.7114 12156.3798 5040.0005 282.2269 -113394.6187 1265.6175 1.0002 0.0000 35123.8981 -53243.7843 307.7338 -88367.6824 -53051.7815 308.9953 -12456.0552 -229.6705 454649.3599 -7.7726 -12.9169 SMD 1049500 -10.7036 -11.1708 1.8545 0 0 -484.373 PRESSURE: 1049500 -11751.3 278.295 226.061 278.295 -12023.1 84.3185 232.34 89.6585 -13162.2 GPRESSURE: 1049500 494.668 221.954 160.975 305.257 285.316 33.3922 77.9071 -76.1654 -1089.48 PRESSAVG: 1049500 582.148 125.533 70.4276 125.533 423.27 -46.1824 77.2416 -45.6089 -995.379 GPRESSAVG: 1049500 578.315 143.923 80.8865 125.701 439.012 -44.9902 64.4098 -44.4135 -998.783 ENERGY: 1049500 6442.5820 12374.5476 5041.0967 245.7361 -113321.0215 1019.6298 0.8229 0.0000 35083.2038 -53113.4026 307.3772 -88196.6063 -52927.8595 308.7402 -12312.1802 -103.1644 454772.5352 3.3461 6.1814 SMD 1049600 -10.5174 -11.8131 1.68465 0 0 -472.642 PRESSURE: 1049600 -11284.8 548.734 5.64133 548.734 -11842.4 -88.7531 20.7041 -93.4426 -12770.7 GPRESSURE: 1049600 793.581 271.281 -129.991 239.223 577.889 -46.7386 30.0206 -142.833 -884.574 PRESSAVG: 1049600 693.182 211.955 66.8866 211.955 315.366 -8.98135 74.4087 -7.93125 -987.135 GPRESSAVG: 1049600 702.5 191.969 61.01 214.895 310.443 -4.78274 80.9899 -1.45885 -991.271 ENERGY: 1049600 6445.9189 12211.6282 4960.0717 253.0876 -113582.5998 1318.0776 1.0055 0.0000 35283.9484 -53108.8619 309.1360 -88392.8102 -52919.9299 308.9326 -11965.9712 162.2988 454697.6790 7.1379 7.2239 SMD 1049700 -10.5629 -11.3519 2.10236 0 0 -501.733 PRESSURE: 1049700 -11080.5 -2.82956 -360.26 -2.82956 -11939 139.082 -352.459 128.625 -13473.6 GPRESSURE: 1049700 1024.62 8.04675 -208.252 97.3728 310.137 -28.1642 -131.865 178.171 -1225.28 PRESSAVG: 1049700 790.954 57.069 33.4071 57.069 344.75 -16.2463 41.3023 -21.0249 -1166.21 GPRESSAVG: 1049700 787.412 57.5645 29.8978 58.4265 337.679 -24.2324 42.6226 -22.7854 -1160.43 ENERGY: 1049700 6455.8478 12221.2948 5018.2882 258.5018 -113355.7381 1146.9654 1.1208 0.0000 35118.1069 -53135.6124 307.6830 -88253.7193 -52952.9799 309.0301 -12164.3749 36.4932 454509.1675 -10.1700 -11.7810 SMD 1049800 -10.5677 -11.455 1.89352 0 0 -487.292 PRESSURE: 1049800 -11069.6 306.438 -284.124 306.438 -11821.7 160.923 -278.482 156.609 -13455.8 GPRESSURE: 1049800 1030.2 61.5799 -50.8739 313.003 744.784 13.1333 -122.465 -9.7434 -1349.56 PRESSAVG: 1049800 812.87 135.672 32.5877 135.672 460.05 -27.7369 40.0256 -35.2457 -1255.47 GPRESSAVG: 1049800 810.15 136.251 41.0057 131.399 462.983 -21.9492 41.2062 -38.462 -1247.29 ENERGY: 1049800 6392.2185 12155.2439 4968.2765 231.5352 -113640.9396 1296.9491 0.4418 0.0000 35392.3737 -53203.9009 310.0860 -88596.2746 -53017.7660 309.0259 -12115.7088 141.8099 454515.4519 5.8174 8.6131 SMD 1049900 -10.4428 -11.3631 1.64626 0 0 -470.183 PRESSURE: 1049900 -11354.2 31.9088 7.83864 31.9088 -11906.5 337.36 15.4952 338.326 -13353.9 GPRESSURE: 1049900 770.343 20.3485 220.559 57.4769 519.588 360.474 31.0992 298.787 -1248.16 PRESSAVG: 1049900 791.829 56.2623 -98.0452 56.2623 479.528 -43.9893 -90.0063 -45.1316 -1300.18 GPRESSAVG: 1049900 798.423 64.2693 -107.424 57.8036 483.207 -41.918 -89.8855 -47.8706 -1305.52 ENERGY: 1049900 6439.8977 12259.8914 5020.4550 240.5992 -113469.1717 1246.3399 0.2589 0.0000 35088.2044 -53173.5252 307.4210 -88261.7296 -52984.5691 308.6965 -12204.9009 13.9236 455094.0604 -9.6089 -7.9617 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1050000 -10.2247 -11.2975 1.43127 0 0 -455.315 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1050000 -11815.3 268.015 17.8463 268.015 -12199.6 131.439 21.3829 128.616 -13497.8 GPRESSURE: 1050000 566.14 225.208 -151.313 233.527 422.946 49.5507 137.763 69.4616 -1160.3 PRESSAVG: 1050000 643.889 131.324 -41.2331 131.324 563.379 51.1818 -36.5645 49.0976 -1207.46 GPRESSAVG: 1050000 644.474 128.454 -38.0287 140.473 560.553 41.4448 -35.9561 56.5929 -1197.06 TIMING: 1050000 CPU: 24398.9, 0.0232699/step Wall: 24398.9, 0.0232699/step, 31.9962 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050000 6389.7262 12218.3326 4990.8429 252.5758 -113491.7025 1154.0469 1.2823 0.0000 35397.1796 -53087.7163 310.1281 -88484.8958 -52900.9335 309.1410 -12504.2342 -57.0695 455298.4602 -0.0643 2.6574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1050000 WRITING COORDINATES TO DCD FILE AT STEP 1050000 WRITING COORDINATES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART VELOCITIES SMD 1050100 -10.5422 -11.3807 1.4927 0 0 -459.652 PRESSURE: 1050100 -11469.2 530.39 -149.793 530.39 -11393 -249.738 -152.026 -257.537 -13476.8 GPRESSURE: 1050100 679.336 269.485 -133.941 344.985 706.749 136.783 -250.919 -62.9322 -1071.88 PRESSAVG: 1050100 592.398 267.233 13.5607 267.233 641.578 48.9642 18.6306 42.1126 -1187.02 GPRESSAVG: 1050100 592.522 270.841 14.263 254.583 629.795 55.6056 19.4855 28.5467 -1184.38 ENERGY: 1050100 6310.5208 12265.7476 5016.5566 251.9416 -113407.6674 1295.3178 1.1802 0.0000 35110.6814 -53155.7214 307.6180 -88266.4029 -52969.2563 309.0933 -12112.9928 104.7338 455039.9898 15.6512 12.6462 SMD 1050200 -10.3552 -11.2799 1.93093 0 0 -490.17 PRESSURE: 1050200 -11395.8 532.396 -151.39 532.396 -11298.3 -228.753 -158.928 -247.396 -13099.1 GPRESSURE: 1050200 748.46 312.944 -75.5497 339.502 763.647 -114.526 -153.567 80.0908 -786.334 PRESSAVG: 1050200 628.303 244.09 -19.23 244.09 612.835 -33.9019 -23.8732 -45.114 -1181.1 GPRESSAVG: 1050200 619.988 236.035 -11.7385 247.817 623.139 -33.4474 -24.8471 -42.7532 -1185.7 ENERGY: 1050200 6442.4309 12213.2130 5035.7422 252.0578 -113507.2761 1303.1302 1.7659 0.0000 35159.0090 -53099.9271 308.0414 -88258.9361 -52916.7658 308.8887 -11931.0855 241.9243 455166.5405 20.0140 19.1421 SMD 1050300 -10.2671 -11.4357 2.24744 0 0 -512.23 PRESSURE: 1050300 -11717.5 444.922 101.505 444.922 -11976.7 -106.859 111.629 -123.847 -13591.3 GPRESSURE: 1050300 646.795 310.101 52.27 325.214 516.472 13.2279 142.001 5.30257 -1214.64 PRESSAVG: 1050300 565.732 219.684 25.3665 219.684 533.2 20.8353 29.7988 1.48889 -1129.74 GPRESSAVG: 1050300 575.061 219.091 23.9183 219.425 533.304 28.8884 23.947 2.07694 -1132.7 ENERGY: 1050300 6435.8615 12148.8831 5031.1557 246.4660 -113517.9310 1329.9656 0.8640 0.0000 35073.9449 -53250.7904 307.2961 -88324.7352 -53067.2619 308.4122 -12428.4975 -17.1233 455146.0165 -10.2703 -8.1124 SMD 1050400 -10.5832 -11.3056 1.87136 0 0 -486.17 PRESSURE: 1050400 -11565.7 1006.99 56.7867 1006.99 -11763.8 -167.485 57.1822 -177.963 -13895 GPRESSURE: 1050400 637.667 321.177 20.4478 528.377 452.403 -155.794 -123.601 -102.372 -1738.81 PRESSAVG: 1050400 604.777 239.106 54.6616 239.106 547.452 15.1447 57.1025 7.31263 -1118.87 GPRESSAVG: 1050400 598.934 233.915 53.9275 237.267 547.843 2.05549 58.1402 22.6369 -1125.77 ENERGY: 1050400 6471.3072 12137.3539 5070.9298 241.3088 -113204.2733 952.8875 0.9249 0.0000 35197.1240 -53132.4373 308.3753 -88329.5613 -52948.4100 309.0475 -12408.1415 -216.2459 456168.3550 11.1181 7.0035 SMD 1050500 -10.4595 -11.363 1.85127 0 0 -484.844 PRESSURE: 1050500 -11066.3 268.168 115.665 268.168 -11475.3 -65.3476 103.419 -75.2315 -12848.3 GPRESSURE: 1050500 934.662 181.203 36.9433 274.756 1055.86 50.8197 126.351 -159.617 -686.712 PRESSAVG: 1050500 589.093 152.565 71.1569 152.565 540.978 19.2114 65.645 9.55853 -1164.47 GPRESSAVG: 1050500 581.919 160.075 74.1196 163.163 538.746 29.9471 64.4778 0.351184 -1164.42 ENERGY: 1050500 6358.5513 12191.4129 5095.4157 252.6217 -113655.5324 1333.3798 1.1907 0.0000 35205.9730 -53216.9873 308.4528 -88422.9603 -53028.0103 307.9038 -11796.6464 434.6022 454420.7867 -11.4661 -14.5839 SMD 1050600 -10.5941 -11.0409 1.75049 0 0 -477.911 PRESSURE: 1050600 -11313.2 554.7 15.0161 554.7 -11583.3 27.9934 16.0363 14.8435 -13340.9 GPRESSURE: 1050600 813.329 304.264 195.081 276.773 577.882 93.5703 121.282 -112.512 -1200.61 PRESSAVG: 1050600 533.928 208.892 129.634 208.892 661.881 73.338 121.957 62.5518 -1187.17 GPRESSAVG: 1050600 540.134 219.404 123.718 204.7 662.783 81.967 123.936 51.2743 -1187.92 ENERGY: 1050600 6329.3269 12267.1999 5066.9158 259.3620 -113298.2042 905.1861 0.9810 0.0000 35293.4082 -53175.8242 309.2189 -88469.2324 -52979.6125 308.7922 -12079.1445 63.5329 455764.3285 2.8805 4.9992 SMD 1050700 -10.8322 -11.0618 2.00987 0 0 -496.001 PRESSURE: 1050700 -11043 296.069 56.9814 296.069 -11415 -42.2987 64.8179 -48.9191 -12835.8 GPRESSURE: 1050700 1032.76 82.7198 115.569 108.711 822.536 -24.8377 114.931 -50.758 -836.191 PRESSAVG: 1050700 629.118 196.932 32.348 196.932 547.035 60.2723 39.246 51.7971 -1198.03 GPRESSAVG: 1050700 635.361 186.608 35.6225 194.76 549.248 46.7858 44.2141 62.6332 -1188.26 ENERGY: 1050700 6375.7388 12221.0876 5053.4000 226.5981 -113561.0119 1171.6136 0.9890 0.0000 35372.5907 -53138.9940 309.9126 -88511.5847 -52948.9235 308.7396 -11764.6072 339.7003 454878.8692 -7.2912 -1.2167 SMD 1050800 -10.7107 -11.3789 1.58095 0 0 -466.27 PRESSURE: 1050800 -12012.8 443.599 -19.3247 443.599 -11892.6 0.125151 -1.94787 -18.2949 -13490.7 GPRESSURE: 1050800 -1.71487 295.417 -167.654 337.968 227.86 20.2604 -36.8049 -222.278 -1498.31 PRESSAVG: 1050800 636.091 161.91 22.9785 161.91 536.261 22.2108 38.5947 9.25227 -1198.64 GPRESSAVG: 1050800 634.573 160.005 9.6504 162.37 538.37 26.3431 43.5338 8.57862 -1209.19 ENERGY: 1050800 6401.9839 12380.8579 5020.0677 255.9536 -113299.2608 994.0789 1.9736 0.0000 35224.8991 -53019.4461 308.6187 -88244.3452 -52835.5255 309.1914 -12465.3726 -424.0543 455646.8805 -8.7618 -12.0813 SMD 1050900 -10.1934 -11.3576 2.12379 0 0 -504.055 PRESSURE: 1050900 -11244.9 111.284 453.6 111.284 -11460.3 76.2459 474.531 53.935 -13206.9 GPRESSURE: 1050900 895.043 -2.9231 93.4038 100.991 942.834 0.490272 118.033 -155.513 -1229.49 PRESSAVG: 1050900 655.34 212.51 22.68 212.51 590.168 3.87782 41.8474 -16.6478 -1117.86 GPRESSAVG: 1050900 659.149 211.424 29.8181 209.948 592.55 1.96672 32.9289 -15.9392 -1106.3 ENERGY: 1050900 6413.8170 12264.6993 5060.2938 241.9127 -113728.9220 1497.1355 3.3543 0.0000 35256.8962 -52990.8134 308.8990 -88247.7095 -52805.8499 309.2866 -11970.6966 202.7952 455695.4371 42.5484 48.4669 SMD 1051000 -10.0489 -11.3122 1.79855 0 0 -481.527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1051000 -12159.3 147.997 2.44399 147.997 -12113.7 74.1229 33.2791 51.7834 -13284 GPRESSURE: 1051000 231.261 180.332 7.16361 244.745 266.621 -21.2761 149.799 94.7297 -1270.06 PRESSAVG: 1051000 701.935 89.0451 20.962 89.0451 534.098 100.589 43.3556 78.558 -1182.07 GPRESSAVG: 1051000 696.821 92.0561 24.7962 96.6861 536.328 105.172 54.765 81.6738 -1190.96 TIMING: 1051000 CPU: 24422.3, 0.0234016/step Wall: 24422.3, 0.0234016/step, 32.1708 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1051000 6415.7299 12322.2645 5060.5733 241.1769 -113681.0138 1396.1741 3.1860 0.0000 35056.7221 -53185.1870 307.1452 -88241.9091 -53002.2853 308.9046 -12519.0129 -257.3919 455641.5678 17.9887 14.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1051000 WRITING COORDINATES TO DCD FILE AT STEP 1051000 WRITING COORDINATES TO RESTART FILE AT STEP 1051000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1051000 FINISHED WRITING RESTART VELOCITIES SMD 1051100 -10.8455 -11.5524 1.91022 0 0 -489.356 PRESSURE: 1051100 -11451.9 444.415 203.218 444.415 -11359.8 -424.042 218.506 -440.562 -12875.9 GPRESSURE: 1051100 1296.2 361.894 58.4803 201.343 976.731 -72.136 259.954 -159.407 -619.458 PRESSAVG: 1051100 613.967 258.834 20.877 258.834 592.44 104.338 42.8277 83.4079 -1175.16 GPRESSAVG: 1051100 610.544 252.912 17.6854 259.77 589.215 106.113 53.0112 78.6245 -1172.29 ENERGY: 1051100 6471.9785 12211.5363 5052.9443 247.1698 -113853.3076 1500.7930 2.2482 0.0000 35155.8038 -53210.8337 308.0133 -88366.6375 -53028.9875 308.6078 -11895.8898 551.1571 455449.6987 10.4168 9.1566 SMD 1051200 -10.5715 -11.8294 1.95687 0 0 -492.666 PRESSURE: 1051200 -12119.4 249.93 -270.22 249.93 -11975.8 171.875 -260.376 152.065 -14301.9 GPRESSURE: 1051200 79.7698 226.518 2.78845 108.042 64.5468 136.613 -62.5315 96.338 -1795.42 PRESSAVG: 1051200 704.605 200.207 58.7244 200.207 459.875 26.6208 68.725 9.8258 -1104.49 GPRESSAVG: 1051200 705.241 215.228 60.4393 193.701 456.862 17.6687 50.4415 4.56942 -1107.6 ENERGY: 1051200 6465.8303 12123.5122 5062.9620 269.1319 -113740.4560 1380.9889 2.0822 0.0000 35143.8377 -53292.1109 307.9084 -88435.9486 -53101.9562 308.8422 -12799.0421 -550.3675 458048.6455 19.9981 18.1665 SMD 1051300 -10.4288 -11.601 1.74514 0 0 -478.025 PRESSURE: 1051300 -11915 124.036 81.4885 124.036 -11715 268.702 84.9228 250.291 -12940.8 GPRESSURE: 1051300 339.06 153.622 123.43 169.13 261.056 420.222 97.2869 298.168 -959.385 PRESSAVG: 1051300 617.335 110.205 -19.7824 110.205 481.674 157.172 -10.3697 139.449 -1116.17 GPRESSAVG: 1051300 613.007 102.136 -19.5245 103.325 486.925 165.913 -8.95384 140.414 -1115.43 ENERGY: 1051300 6451.5681 12254.3438 5093.0213 243.3392 -113715.6858 1325.7907 1.7951 0.0000 35057.3187 -53288.5088 307.1504 -88345.8275 -53101.6367 308.4033 -12190.2801 -119.7563 457744.5709 -5.7216 -5.1663 SMD 1051400 -10.6909 -11.2106 1.99353 0 0 -495.353 PRESSURE: 1051400 -11966.3 54.7103 -41.8974 54.7103 -11970.5 202.35 -41.6797 181.051 -13316.9 GPRESSURE: 1051400 266.699 261.586 7.69014 184.754 131.226 262.92 -94.0758 138.627 -1375.48 PRESSAVG: 1051400 546.953 159.761 73.4944 159.761 480.388 113.075 71.528 90.0722 -1020.45 GPRESSAVG: 1051400 544.68 169.248 73.156 168.296 477.693 109.805 69.2183 88.9574 -1018.66 ENERGY: 1051400 6414.8944 12195.2673 5045.0243 249.8543 -113514.4705 1197.5509 1.9697 0.0000 35229.3197 -53180.5899 308.6574 -88409.9095 -52993.5187 308.0855 -12417.9130 -325.8533 457930.0018 2.2977 1.2382 SMD 1051500 -10.5887 -11.3615 1.72632 0 0 -476.856 PRESSURE: 1051500 -11774.3 311.875 -219.294 311.875 -11745.1 -97.1341 -211.053 -107.5 -12632.4 GPRESSURE: 1051500 448.713 239.713 -131.968 267.89 351.33 196.736 -215.048 -75.5912 -794.948 PRESSAVG: 1051500 512.161 143.481 -34.1175 143.481 497.715 125.141 -31.5288 110.706 -1034.58 GPRESSAVG: 1051500 520.974 137.082 -37.9298 151.188 506.832 118.751 -31.6692 114.175 -1038.92 ENERGY: 1051500 6432.6552 12220.6886 5088.2041 252.0764 -113795.0078 1370.0503 1.3029 0.0000 35207.8205 -53222.2096 308.4690 -88430.0302 -53034.9958 308.4648 -12050.5977 1.6982 456543.6554 -8.2345 -3.7046 SMD 1051600 -10.3677 -11.4098 1.84278 0 0 -485.017 PRESSURE: 1051600 -11276.7 242.432 -153.934 242.432 -12039.7 251.599 -154.803 240.33 -12901.5 GPRESSURE: 1051600 794.519 154.666 -205.532 121.581 202.18 222.272 -14.2972 293.197 -818.083 PRESSAVG: 1051600 529.312 134.392 6.76624 134.392 520.452 2.38884 13.8582 -10.7942 -1018.39 GPRESSAVG: 1051600 537.433 125.12 11.4166 119.194 510.625 21.6442 11.2185 -16.4086 -1023.19 ENERGY: 1051600 6443.1888 12256.0128 5077.1373 260.7737 -114052.2094 1477.0833 1.2706 0.0000 35341.2554 -53195.4877 309.6381 -88536.7431 -53008.9135 309.6252 -12072.6455 59.5387 454695.0322 10.4572 8.2882 SMD 1051700 -10.6175 -11.5379 1.5989 0 0 -468.142 PRESSURE: 1051700 -11292 -417.368 78.3636 -417.368 -12350.3 -84.8735 83.6669 -100.409 -13145.4 GPRESSURE: 1051700 803.115 -392.544 33.936 -178.589 316.824 140.003 99.6125 41.9629 -1017.1 PRESSAVG: 1051700 581.668 89.618 -15.8305 89.618 526.249 32.4876 -11.6064 18.1343 -1038.05 GPRESSAVG: 1051700 571.89 93.31 -14.9836 103.11 531.404 22.6902 -3.04368 18.2727 -1025.04 ENERGY: 1051700 6426.2475 12309.9000 5036.5444 250.6638 -113803.7299 1329.9204 1.0610 0.0000 35192.5564 -53256.8365 308.3353 -88449.3929 -53071.4046 309.9324 -12262.5569 34.2811 455612.4164 23.2873 26.0836 SMD 1051800 -10.4752 -11.4946 2.08358 0 0 -501.887 PRESSURE: 1051800 -11904.9 -293.908 -176.717 -293.908 -11778.3 18.9307 -181.711 3.07257 -12638.8 GPRESSURE: 1051800 670.427 -91.2832 39.0418 -46.549 785.194 149.715 -113.035 -70.5019 -673.848 PRESSAVG: 1051800 587.699 37.3154 -46.7764 37.3154 430.826 -23.3634 -47.7381 -38.7832 -1053.19 GPRESSAVG: 1051800 582.196 39.6465 -48.7397 44.5214 433.87 -29.1612 -37.0232 -27.6824 -1054.6 ENERGY: 1051800 6389.6497 12184.8152 5100.3620 241.3839 -113450.9479 1264.1056 1.2424 0.0000 35005.5076 -53263.8816 306.6965 -88269.3892 -53076.7437 308.5353 -12107.3105 260.5911 456379.2355 -11.5549 -12.8450 SMD 1051900 -10.6087 -11.5481 1.88922 0 0 -488.453 PRESSURE: 1051900 -11576.2 126.272 120.506 126.272 -11865.1 -209.213 117.956 -230.73 -13443.1 GPRESSURE: 1051900 739.278 265.795 -102.128 59.2296 399.74 -246.274 115.723 -364.912 -1101.7 PRESSAVG: 1051900 493.102 42.3597 -24.2791 42.3597 516.992 -54.7849 -28.8253 -74.0464 -1031.38 GPRESSAVG: 1051900 496.516 32.8396 -22.7409 32.6389 502.155 -48.4561 -46.0571 -78.4095 -1042.13 ENERGY: 1051900 6437.0089 12190.5109 5086.9143 272.2409 -113705.4140 1346.0132 2.2407 0.0000 35098.5314 -53271.9537 307.5115 -88370.4851 -53085.7703 307.7936 -12294.8038 12.4396 455881.2384 -7.0939 -14.4865 SMD 1052000 -10.5801 -11.1121 1.67092 0 0 -473.355 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1052000 -11562.5 -132.912 -89.7247 -132.912 -12000.9 225.273 -88.3153 202.479 -12826.9 GPRESSURE: 1052000 634.268 -45.2678 -102.676 -67.3118 339.512 212.106 7.71474 154.463 -639.139 PRESSAVG: 1052000 605.656 -33.6105 -30.9225 -33.6105 394.538 -61.3867 -29.7112 -84.275 -1060.84 GPRESSAVG: 1052000 604.23 -28.628 -36.1753 -40.0887 394.091 -65.7149 -20.2963 -90.8428 -1041.61 TIMING: 1052000 CPU: 24445.6, 0.0233178/step Wall: 24445.6, 0.0233178/step, 32.049 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1052000 6356.8542 12306.6472 5090.4733 272.7080 -114115.8442 1487.3316 2.6591 0.0000 35365.0154 -53234.1551 309.8463 -88599.1706 -53045.1192 308.7274 -12130.0884 111.5467 456076.0203 -20.2138 -14.4294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1052000 WRITING COORDINATES TO DCD FILE AT STEP 1052000 WRITING COORDINATES TO RESTART FILE AT STEP 1052000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1052000 FINISHED WRITING RESTART VELOCITIES SMD 1052100 -10.2253 -11.5723 1.52455 0 0 -463.255 PRESSURE: 1052100 -11868.4 267.095 -207.978 267.095 -11909.6 -131.096 -203.092 -161.456 -12792.8 GPRESSURE: 1052100 477.475 88.0018 -36.5142 333.125 297.165 -154.812 52.1793 -273.227 -845.031 PRESSAVG: 1052100 519.948 116.637 44.3806 116.637 508.98 -99.2518 45.3571 -123.342 -1018.33 GPRESSAVG: 1052100 523.572 120.526 49.6038 116.85 516.696 -93.8209 41.5072 -124.284 -1021.07 ENERGY: 1052100 6320.1768 12310.4091 5050.8226 257.2124 -114055.2471 1471.4055 3.0922 0.0000 35343.6461 -53298.4824 309.6590 -88642.1285 -53110.3557 309.6416 -12190.2295 -23.4636 455054.1154 3.5329 6.3991 SMD 1052200 -10.7316 -11.1252 1.66485 0 0 -473.072 PRESSURE: 1052200 -11612 -284.6 63.1484 -284.6 -11105.1 -70.1549 71.3476 -92.1891 -12931.8 GPRESSURE: 1052200 694.877 -162.773 7.20151 -53.5636 794.249 -79.425 86.485 -78.2267 -972.67 PRESSAVG: 1052200 571.912 29.1847 -76.5665 29.1847 489.634 -138.611 -72.1096 -163.569 -1021.9 GPRESSAVG: 1052200 573.305 36.454 -76.7508 31.31 487.837 -139.948 -76.6024 -157.687 -1031.34 ENERGY: 1052200 6445.0706 12165.7473 5124.8777 236.0502 -113540.7187 1160.9912 2.4402 0.0000 35155.6350 -53249.9066 308.0118 -88405.5415 -53073.4328 308.7437 -11882.9509 172.1522 455693.4552 13.2143 9.9346 LDB: ============= START OF LOAD BALANCING ============== 24494.7 LDB: ============== END OF LOAD BALANCING =============== 24494.7 SMD 1052300 -10.9824 -11.3434 1.82827 0 0 -484.496 PRESSURE: 1052300 -12275.4 250.023 -99.774 250.023 -12675.9 -367.339 -99.8944 -388.328 -13448.5 GPRESSURE: 1052300 299.209 -6.09467 -9.27167 -138.347 -200.019 -172.714 -50.5929 -180.625 -1421.31 PRESSAVG: 1052300 535.036 -1.67618 40.7352 -1.67618 458.118 -5.25032 42.226 -27.5222 -1007.28 GPRESSAVG: 1052300 538.716 -6.15939 32.1447 4.42128 464.156 -6.73406 39.5512 -31.1197 -1006.41 ENERGY: 1052300 6504.8935 12264.1835 4998.9593 244.3151 -113554.2735 939.1323 2.1586 0.0000 35305.8699 -53294.7613 309.3281 -88600.6313 -53111.4430 308.8660 -12799.9542 -440.7056 456172.9047 -4.7075 -1.1791 LDB: ============= START OF LOAD BALANCING ============== 24497.1 LDB: TIME 24497.1 LOAD: AVG 1.54867 MAX 1.59117 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26611 LDB: TIME 24497.1 LOAD: AVG 1.54867 MAX 1.59117 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26611 LDB: ============== END OF LOAD BALANCING =============== 24497.1 SMD 1052400 -10.4118 -11.3449 1.61368 0 0 -469.656 PRESSURE: 1052400 -11712.1 -348.068 -189.673 -348.068 -11818.4 238.916 -182.116 225.397 -13784.2 GPRESSURE: 1052400 921.695 -35.0844 -9.46057 -295.293 762.949 212.775 -78.7084 249.345 -1479.52 PRESSAVG: 1052400 676.533 20.9129 16.7014 20.9129 439.973 51.1393 18.7561 36.448 -1133.18 GPRESSAVG: 1052400 674.317 24.7113 13.7928 1.27168 446.463 47.7519 24.6469 42.3906 -1129.02 ENERGY: 1052400 6424.1646 12129.3057 5075.0728 279.1562 -113572.8270 1272.2779 0.7963 0.0000 35204.9894 -53187.0641 308.4442 -88392.0535 -53001.5246 309.1255 -12438.2410 68.3737 455649.2770 -5.5596 -2.7466 SMD 1052500 -10.3249 -11.5152 1.86453 0 0 -487.154 PRESSURE: 1052500 -12228.8 -337.762 -148 -337.762 -11806.9 267.017 -141.442 247.917 -13765.4 GPRESSURE: 1052500 328.744 -116.798 42.8521 -41.9 424.305 305.732 -198.202 229.99 -1399.07 PRESSAVG: 1052500 643.576 -105.097 -80.8589 -105.097 566.567 133.544 -74.8496 117.27 -1031.49 GPRESSAVG: 1052500 640.453 -120.786 -68.1666 -81.6498 558.2 129.402 -74.1943 116.088 -1036.46 ENERGY: 1052500 6461.3475 12471.5843 5022.4521 232.4719 -113646.3398 1191.9548 1.3659 0.0000 35017.6878 -53247.4755 306.8032 -88265.1633 -53066.5289 308.5775 -12600.3729 -215.3389 456051.5343 59.5515 54.0627 SMD 1052600 -10.8805 -11.7292 1.79934 0 0 -482.694 PRESSURE: 1052600 -11665 98.6754 -265.262 98.6754 -11605.3 -141.943 -262.565 -160.485 -12869.8 GPRESSURE: 1052600 757.575 160.795 -80.9357 182.089 541.149 -269.305 -277.222 -128.089 -1050.63 PRESSAVG: 1052600 518.046 95.9529 -25.3726 95.9529 493.264 52.0209 -20.6688 37.5428 -1149.85 GPRESSAVG: 1052600 518.972 105.007 -30.3784 91.3522 481.085 49.5667 -22.2998 31.4146 -1148.6 ENERGY: 1052600 6327.6903 12369.0068 5045.9996 231.7663 -113735.2670 1347.2950 2.6540 0.0000 35092.9094 -53317.9457 307.4622 -88410.8551 -53134.1864 307.9037 -12046.6839 82.6970 456286.5892 -46.1787 -49.5136 SMD 1052700 -10.5367 -11.6449 1.99593 0 0 -496.422 PRESSURE: 1052700 -11470.8 143.813 -322.303 143.813 -11633.8 117.673 -316.47 98.162 -13213.8 GPRESSURE: 1052700 604.048 59.7203 -231.467 99.0891 263.237 -165.241 -84.2664 10.735 -1334.09 PRESSAVG: 1052700 598.556 135.576 -130.557 135.576 539.212 102.9 -128.98 82.6222 -1079.87 GPRESSAVG: 1052700 595.785 137.068 -126.852 134.922 547.937 101.251 -134.414 88.2538 -1080.06 ENERGY: 1052700 6440.2146 12224.6920 5057.4064 239.0019 -113787.7739 1328.1312 2.4556 0.0000 35172.4565 -53323.4158 308.1592 -88495.8723 -53137.2593 308.3763 -12106.1158 -155.5999 456357.1632 19.2993 21.2194 SMD 1052800 -10.6016 -11.5632 1.97851 0 0 -495.282 PRESSURE: 1052800 -12053.7 59.2948 -365.365 59.2948 -11148 294.815 -361.481 271.689 -12786.2 GPRESSURE: 1052800 713.34 -42.1917 -322.291 -20.2936 874.554 160.27 -63.502 111.043 -834.097 PRESSAVG: 1052800 497.778 -69.6239 -47.6188 -69.6239 570.29 10.0384 -42.7046 -12.2505 -1081.83 GPRESSAVG: 1052800 510.337 -84.2686 -50.4724 -79.5716 570.905 15.0562 -29.5847 -4.62636 -1076.67 ENERGY: 1052800 6352.7673 12201.8939 5053.6930 237.6292 -114045.4629 1531.3550 3.4828 0.0000 35366.6579 -53297.9838 309.8607 -88664.6417 -53109.1545 308.7952 -11995.9606 251.2654 455629.8725 -4.5886 1.5231 SMD 1052900 -10.8365 -11.7859 1.88981 0 0 -489.189 PRESSURE: 1052900 -12449.4 -176.966 78.3597 -176.966 -11970.6 -26.0381 81.305 -49.6288 -13876.9 GPRESSURE: 1052900 125.849 -7.14386 72.2797 -57.7955 365.726 -50.5848 183.935 10.7191 -1821.46 PRESSAVG: 1052900 607.808 -52.2439 -56.5854 -52.2439 510.057 59.0493 -56.2101 34.5393 -1114.12 GPRESSAVG: 1052900 604.688 -39.8518 -62.7728 -49.8334 510.474 53.1194 -58.8695 28.3387 -1109.17 ENERGY: 1052900 6391.3050 12218.3576 5102.0184 255.6870 -113690.8611 1201.7289 3.1095 0.0000 35151.4780 -53367.1766 307.9754 -88518.6547 -53172.2213 308.2163 -12765.6544 -443.2944 456360.4514 1.2485 1.9970 SMD 1053000 -10.6223 -11.8895 1.76693 0 0 -480.72 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1053000 -11932.4 168.687 96.2568 168.687 -11953.9 317.657 107.658 296.048 -13177.8 GPRESSURE: 1053000 812.775 61.0888 154.115 142.023 346.963 222.579 107.893 170.214 -1230.1 PRESSAVG: 1053000 612.198 39.329 -93.4225 39.329 559.64 46.1403 -91.8148 23.9606 -1123.26 GPRESSAVG: 1053000 605.489 45.8142 -89.8484 45.8158 571.16 49.4343 -98.7522 18.1097 -1133.51 TIMING: 1053000 CPU: 24468.9, 0.0233228/step Wall: 24468.9, 0.0233228/step, 32.0494 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1053000 6493.4177 12246.4244 4981.4964 252.9887 -113745.1545 1232.4911 2.3750 0.0000 35178.2592 -53357.7021 308.2100 -88535.9613 -53178.9708 308.0391 -12354.7257 -23.4555 455297.8640 16.1932 14.3815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1053000 WRITING COORDINATES TO DCD FILE AT STEP 1053000 WRITING COORDINATES TO RESTART FILE AT STEP 1053000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1053000 FINISHED WRITING RESTART VELOCITIES SMD 1053100 -10.9209 -11.8722 2.00189 0 0 -497.115 PRESSURE: 1053100 -11921.8 -217.54 -68.5444 -217.54 -12119.5 274.068 -51.4349 252.982 -13166.1 GPRESSURE: 1053100 727.155 -308.162 -144.656 -264.707 166.484 144.123 -99.2356 128.233 -1211.5 PRESSAVG: 1053100 489.48 -83.1029 -29.8878 -83.1029 685.892 143.071 -17.0793 125.37 -1149.82 GPRESSAVG: 1053100 494.505 -87.8252 -23.4735 -78.8685 672.561 142.997 -21.1274 129.206 -1145.19 ENERGY: 1053100 6358.1156 12319.4887 5047.0454 241.5199 -113837.6380 1256.9491 3.4879 0.0000 35246.0218 -53365.0096 308.8037 -88611.0314 -53178.2931 308.5579 -12402.4768 -105.9526 455917.7728 8.5174 7.2926 SMD 1053200 -10.9581 -12.0006 1.47095 0 0 -460.295 PRESSURE: 1053200 -12231.5 162.534 142.011 162.534 -11933.6 417.268 164.27 402.729 -12807.6 GPRESSURE: 1053200 316.091 179.662 228.455 208.469 786.785 399.927 396.904 134.104 -701.149 PRESSAVG: 1053200 470.351 -49.6726 -16.9862 -49.6726 581.334 122.393 3.77633 102.751 -1054.07 GPRESSAVG: 1053200 465.15 -45.3792 -17.9409 -63.784 586.782 132.382 7.12445 94.546 -1055.8 ENERGY: 1053200 6471.2861 12290.5786 5026.3963 248.8106 -113877.7226 1500.0812 1.8570 0.0000 34967.9670 -53370.7458 306.3676 -88338.7128 -53191.5510 308.6929 -12324.2448 133.9092 454739.5893 -0.7937 -1.2887 SMD 1053300 -10.854 -11.7931 1.59257 0 0 -468.815 PRESSURE: 1053300 -11603.7 402.621 -29.7392 402.621 -12170.5 133.136 -11.4577 120.002 -12817.4 GPRESSURE: 1053300 710.018 457.65 -47.1397 191.296 424.812 -17.762 50.0999 -28.1976 -669.559 PRESSAVG: 1053300 488.951 24.8401 72.3814 24.8401 607.261 206.484 95.6318 193.899 -1006.23 GPRESSAVG: 1053300 485.634 9.39915 67.5222 25.437 596.542 195.361 100.074 199.432 -1006.12 ENERGY: 1053300 6381.3754 12183.3098 5016.8261 256.7055 -113770.2575 1394.5148 2.1042 0.0000 35151.8192 -53383.6024 307.9784 -88535.4216 -53198.2564 307.8458 -12197.1876 155.0903 455375.2513 29.9956 25.3530 SMD 1053400 -10.6699 -11.8681 1.53276 0 0 -464.728 PRESSURE: 1053400 -11375.7 171.626 82.6087 171.626 -11769.1 253.262 93.4694 258.382 -12768.8 GPRESSURE: 1053400 857.495 76.8948 -67.8625 52.2574 244.053 203.946 -74.429 215.686 -855.454 PRESSAVG: 1053400 607.383 62.8769 47.7696 62.8769 452.038 129.845 62.0063 126.037 -1105.36 GPRESSAVG: 1053400 611.817 68.2495 58.4887 68.7094 453.131 136.008 55.175 131.522 -1106.79 ENERGY: 1053400 6404.0138 12323.2849 5022.1487 235.1078 -113549.3813 1169.6159 1.6449 0.0000 35026.8125 -53366.7529 306.8831 -88393.5654 -53182.2967 308.6656 -11971.1837 82.0313 455236.2493 -15.3129 -13.9459 SMD 1053500 -10.8387 -11.8005 1.79603 0 0 -483.089 PRESSURE: 1053500 -11390 -43.9692 112.901 -43.9692 -11461.1 181.636 115.427 185.575 -12707.1 GPRESSURE: 1053500 971.195 -126.42 51.5198 12.0174 748.906 10.5957 49.8336 -133.089 -772.716 PRESSAVG: 1053500 631.652 53.8627 74.943 53.8627 456.401 109.746 80.908 112.171 -1102.01 GPRESSAVG: 1053500 634.077 56.6139 71.701 60.3822 459.737 104.173 78.3688 105.882 -1105.3 ENERGY: 1053500 6365.0706 12315.0617 5000.8334 247.2644 -113799.8283 1443.8868 1.8889 0.0000 35065.3701 -53360.4526 307.2210 -88425.8226 -53167.0190 308.4986 -11852.7433 315.7952 454214.5598 -4.6523 -3.8278 SMD 1053600 -10.9789 -11.8921 1.49923 0 0 -462.538 PRESSURE: 1053600 -12511.1 268.107 -45.5452 268.107 -12286.1 312.103 -45.4134 319.788 -13706.6 GPRESSURE: 1053600 138.603 13.2504 54.9556 31.4972 -22.6359 187.368 19.8473 122.236 -1399.63 PRESSAVG: 1053600 617.201 83.7553 94.4677 83.7553 408.843 83.6042 97.4272 90.6955 -976.376 GPRESSAVG: 1053600 618.399 86.6345 92.571 76.8892 414.24 87.3178 95.2237 97.6056 -978.044 ENERGY: 1053600 6416.7946 12241.5755 5044.7561 229.1333 -113398.1926 838.2818 1.5297 0.0000 35268.3358 -53357.7858 308.9992 -88626.1216 -53173.5810 308.9078 -12834.5846 -427.8881 455032.8774 16.5560 18.1983 SMD 1053700 -10.386 -11.7088 1.76961 0 0 -481.393 PRESSURE: 1053700 -11398 155.79 -246.482 155.79 -11479.7 -191.777 -238.537 -181.796 -12755.4 GPRESSURE: 1053700 1003 58.3162 49.5115 225.799 898.041 -84.0491 -40.1338 1.34866 -675.748 PRESSAVG: 1053700 490.232 109.633 -68.6091 109.633 526.518 50.6099 -67.4638 60.702 -1038.7 GPRESSAVG: 1053700 486.094 107.139 -61.4265 104.019 523.533 57.4418 -56.4096 45.3343 -1038.24 ENERGY: 1053700 6378.2453 12229.2393 4990.4256 258.7484 -113928.8570 1406.8305 2.4604 0.0000 35326.5065 -53336.4010 309.5089 -88662.9075 -53146.6301 308.9196 -11877.6945 408.4293 453967.1794 -7.3167 -9.5367 SMD 1053800 -10.9516 -11.8109 1.66401 0 0 -474.125 PRESSURE: 1053800 -12016.5 298.826 -320.537 298.826 -11923 -31.5739 -313.464 -25.5903 -13248.1 GPRESSURE: 1053800 89.9886 23.9893 -86.5101 145.244 246.293 57.9843 -431.327 136.706 -1343.45 PRESSAVG: 1053800 658.828 74.1346 -3.98661 74.1346 601.308 7.52908 4.05989 18.8781 -1160.44 GPRESSAVG: 1053800 647.429 78.2385 -13.0079 70.7997 603.14 -1.66021 -1.53533 33.9063 -1156.98 ENERGY: 1053800 6495.6226 12235.8945 5048.4916 232.7471 -113309.9329 991.0166 1.6087 0.0000 34987.9275 -53316.6242 306.5425 -88304.5517 -53130.5050 308.7541 -12395.8730 -335.7235 455149.9854 33.2314 31.1960 SMD 1053900 -10.8799 -11.8283 1.93767 0 0 -493.209 PRESSURE: 1053900 -11463.9 278.234 -290.682 278.234 -11184 84.9423 -290.745 85.9137 -13017.1 GPRESSURE: 1053900 805.631 317.892 -303.071 26.5863 859.168 -42.1646 -194.56 -0.0231324 -1037.22 PRESSAVG: 1053900 465.852 -74.8824 -162.832 -74.8824 548.551 6.17247 -158.389 8.6888 -1020.11 GPRESSAVG: 1053900 468.339 -79.2075 -161.107 -64.6168 541.859 4.59186 -157.021 12.0705 -1020.3 ENERGY: 1053900 6391.9799 12313.0355 5054.0592 234.1793 -113589.0340 1296.7290 1.4624 0.0000 34916.3986 -53381.1901 305.9158 -88297.5887 -53190.3371 307.9048 -11888.3341 209.1928 454209.8868 -1.9007 -3.3683 SMD 1054000 -10.4561 -11.6932 1.90512 0 0 -491.017 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1054000 -11497 -347.415 -468.669 -347.415 -11196.5 -49.8982 -466.25 -49.8614 -12763.7 GPRESSURE: 1054000 697.173 -181.472 -247.942 -199.458 862.999 -172.957 -230.842 -103.575 -873.376 PRESSAVG: 1054000 623.246 -126.269 -22.9881 -126.269 579.363 5.97474 -18.9534 4.7902 -1193.9 GPRESSAVG: 1054000 632.272 -114.816 -24.5989 -134.693 581.207 10.0422 -17.0624 -4.50063 -1194.37 TIMING: 1054000 CPU: 24492.3, 0.0233298/step Wall: 24492.3, 0.0233298/step, 32.0526 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1054000 6260.1691 12189.6418 5093.4257 251.8160 -113770.3872 1231.8176 1.8667 0.0000 35314.6531 -53426.9972 309.4050 -88741.6503 -53234.0621 307.7341 -11819.0368 228.9318 453839.2192 2.9020 6.3705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1054000 WRITING COORDINATES TO DCD FILE AT STEP 1054000 WRITING COORDINATES TO RESTART FILE AT STEP 1054000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1054000 FINISHED WRITING RESTART VELOCITIES SMD 1054100 -10.5105 -11.9567 2.07061 0 0 -502.584 PRESSURE: 1054100 -12073.6 -312.186 -132.048 -312.186 -11940.2 121.399 -126.55 124.405 -13524.4 GPRESSURE: 1054100 316.389 -198.788 93.8886 -173.695 117.314 34.4903 -137.735 41.9545 -1482.31 PRESSAVG: 1054100 601.133 -92.0055 6.38576 -92.0055 441.134 80.1784 8.1283 82.9764 -1019.66 GPRESSAVG: 1054100 604.513 -98.5203 11.595 -76.1827 449.299 79.9903 3.15187 84.1029 -1018.66 ENERGY: 1054100 6450.4943 12190.0262 5033.1273 241.6174 -113463.8370 1040.8783 1.1812 0.0000 35130.1371 -53376.3753 307.7884 -88506.5124 -53194.1717 307.8868 -12512.7036 -349.5365 454924.6492 7.5357 11.7177 SMD 1054200 -10.8834 -11.6058 1.97128 0 0 -495.752 PRESSURE: 1054200 -12340.7 -237.221 45.7658 -237.221 -11365.4 172.702 33.6749 183.937 -13367.3 GPRESSURE: 1054200 487.646 5.45152 79.4714 -143.208 888.647 181.204 148.709 197.642 -920.731 PRESSAVG: 1054200 541.95 -132.682 -59.743 -132.682 713.35 -25.5853 -71.1022 -19.2456 -1111.24 GPRESSAVG: 1054200 539.767 -130.776 -59.5824 -139.037 717.583 -24.7349 -69.2343 -16.7553 -1115.18 ENERGY: 1054200 6338.3943 12328.0932 4995.5212 260.6559 -113494.3732 1113.2742 1.0908 0.0000 35045.8266 -53411.5170 307.0497 -88457.3436 -53227.7407 307.3573 -12357.8209 151.8541 454628.4781 48.0192 47.3898 SMD 1054300 -10.8126 -11.3839 1.82919 0 0 -485.949 PRESSURE: 1054300 -11740.7 -497.956 -104.898 -497.956 -11504 -171.312 -109.814 -156.838 -13040.3 GPRESSURE: 1054300 813.864 -403.157 -35.7948 -195.508 656.927 -9.43273 -201.473 30.5045 -777.18 PRESSAVG: 1054300 650.76 -44.667 -43.4759 -44.667 561.694 60.3949 -51.5016 73.7665 -1218.45 GPRESSAVG: 1054300 654.251 -50.8899 -43.8788 -49.3954 552.295 70.6077 -55.4865 70.1072 -1216.6 ENERGY: 1054300 6395.8986 12229.4302 4989.3744 235.4222 -113590.8650 1098.9924 1.1269 0.0000 35173.6455 -53466.9748 308.1696 -88640.6203 -53285.8920 307.8542 -12095.0085 231.2036 453469.1774 -1.9979 -3.3513 SMD 1054400 -10.5535 -11.5859 1.5904 0 0 -469.428 PRESSURE: 1054400 -11713.6 -68.0477 55.2809 -68.0477 -10959.8 104.195 45.6398 120.947 -12842.8 GPRESSURE: 1054400 809.625 90.5478 -53.3303 53.1471 923.814 238.842 -3.29713 212.114 -675.898 PRESSAVG: 1054400 637.161 -16.1673 -95.6962 -16.1673 516.018 -12.6881 -102.729 3.31952 -1130.94 GPRESSAVG: 1054400 634.845 -17.3855 -95.4229 -15.9918 510.428 -25.379 -101.072 5.30682 -1131.64 ENERGY: 1054400 6298.8937 12237.5611 5053.0092 223.6445 -113636.5885 1101.3327 1.7919 0.0000 35176.5962 -53543.7592 308.1955 -88720.3554 -53354.7743 307.5207 -11838.7289 352.5139 452490.3886 7.4121 4.5433 SMD 1054500 -10.4944 -11.4306 1.46693 0 0 -460.919 PRESSURE: 1054500 -12003.2 56.8029 20.9374 56.8029 -11397.5 -10.7495 25.0074 -2.74102 -13713.4 GPRESSURE: 1054500 542.183 -35.858 119.138 -22.9534 673.416 292.422 108.353 141.603 -1511.64 PRESSAVG: 1054500 592.083 -0.00519693 -49.2081 -0.00519697 670.648 1.3702 -53.8665 10.6595 -1311.27 GPRESSAVG: 1054500 594.718 6.20398 -41.832 0.397317 682.757 4.81327 -50.5918 23.6602 -1304.56 ENERGY: 1054500 6350.0283 12245.3425 5082.9613 251.5091 -113565.9160 1136.3383 1.2554 0.0000 34972.4370 -53526.0439 306.4067 -88498.4810 -53349.2963 307.6253 -12371.3506 -98.6814 453450.8663 -16.1804 -9.0281 SMD 1054600 -10.9697 -11.2137 1.21032 0 0 -443.16 PRESSURE: 1054600 -12084.4 106.583 107.02 106.583 -11793.9 -345.275 103.888 -348.464 -13441.1 GPRESSURE: 1054600 483.426 -63.7262 125.816 -52.2975 453.053 15.695 162.436 -9.48906 -1155.15 PRESSAVG: 1054600 606.967 11.5644 107.356 11.5644 718.611 101.05 106.2 107.016 -1275.75 GPRESSAVG: 1054600 607.187 15.8317 100.088 4.59853 720.381 100.051 104.352 96.4882 -1286 ENERGY: 1054600 6341.3637 12233.8645 5069.3417 237.2396 -113569.4993 1177.2621 1.1443 0.0000 35067.0674 -53442.2160 307.2358 -88509.2833 -53261.1577 308.3375 -12439.8041 -72.8900 453385.0978 16.6080 13.8544 SMD 1054700 -11.2484 -11.0653 1.51134 0 0 -464.143 PRESSURE: 1054700 -12233.8 -98.0278 105.327 -98.0278 -11675.5 -442.6 94.0438 -440.368 -13983.3 GPRESSURE: 1054700 297.522 -74.5337 157.755 67.0607 600.464 -202.959 76.9288 -333.612 -1490.27 PRESSAVG: 1054700 614.597 -7.03736 97.4158 -7.03736 635.116 38.6386 90.0847 38.6832 -1247.87 GPRESSAVG: 1054700 604.815 -19.3919 95.9047 -0.96664 622.974 45.9909 88.0681 34.1225 -1236.48 ENERGY: 1054700 6446.5029 12271.2145 5077.8871 260.1258 -113393.1052 912.4900 1.3200 0.0000 34994.3441 -53429.2208 306.5987 -88423.5649 -53251.0629 308.1455 -12630.8407 -197.4284 453688.0289 0.6133 -2.8968 SMD 1054800 -10.6611 -10.9113 1.19535 0 0 -442.258 PRESSURE: 1054800 -11775.9 253.323 58.6595 253.323 -11374.7 102.912 49.5082 102.406 -13608.7 GPRESSURE: 1054800 631.721 230.277 79.654 153.341 915.663 233.22 -6.3552 100.713 -1232.52 PRESSAVG: 1054800 552.541 86.9467 125.226 86.9467 642.087 -39.32 115.845 -42.4275 -1232.38 GPRESSAVG: 1054800 547.108 84.7242 127.014 85.572 643.965 -45.9813 128.105 -49.8053 -1238.91 ENERGY: 1054800 6329.9277 12156.7642 5067.1428 251.1257 -113573.4296 1218.2509 1.1395 0.0000 35162.7296 -53386.3491 308.0740 -88549.0787 -53200.7176 308.0149 -12253.1097 104.9564 453714.4978 -12.5824 -15.9463 SMD 1054900 -10.6465 -11.7321 1.33827 0 0 -452.257 PRESSURE: 1054900 -11224.7 -237.812 -206.985 -237.812 -11793.4 149.26 -215.184 148.295 -13340.8 GPRESSURE: 1054900 700.819 -132.34 -54.7361 -208.288 486.067 4.86755 -68.8781 127.901 -1076.64 PRESSAVG: 1054900 573.893 109.266 -21.6901 109.266 536.809 63.8431 -31.3353 62.3084 -1164.25 GPRESSAVG: 1054900 577.386 118.76 -24.0708 121.82 532.631 54.5657 -36.99 73.5227 -1158.25 ENERGY: 1054900 6379.9671 12242.2689 5055.8475 241.3150 -113763.0544 1319.7654 0.6930 0.0000 35184.7228 -53338.4746 308.2667 -88523.1975 -53153.1728 308.6975 -12119.6489 36.7480 453109.2742 -17.8490 -16.0780 SMD 1055000 -10.3181 -11.6735 1.44549 0 0 -459.777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1055000 -11228.5 122.75 220.726 122.75 -11208.5 -158.384 208.897 -154.161 -12990.5 GPRESSURE: 1055000 848.887 -128.571 219.949 -23.0622 876.502 -90.6727 297.654 141.516 -676.789 PRESSAVG: 1055000 638.207 -2.38954 160.554 -2.38954 504.635 61.4487 153.112 63.0563 -1115.21 GPRESSAVG: 1055000 643.006 -14.6309 159.34 -5.30898 506.922 70.1476 154.931 69.4198 -1120.4 TIMING: 1055000 CPU: 24515.7, 0.0234066/step Wall: 24515.7, 0.0234066/step, 32.1516 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1055000 6228.5296 12236.5529 5121.0151 236.5350 -113921.0619 1497.3532 0.6930 0.0000 35231.8041 -53368.5789 308.6792 -88600.3830 -53184.5103 308.7419 -11809.1830 349.5333 453567.3385 9.2098 9.8440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1055000 WRITING COORDINATES TO DCD FILE AT STEP 1055000 WRITING COORDINATES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART VELOCITIES SMD 1055100 -10.5576 -11.6331 1.40527 0 0 -457.052 PRESSURE: 1055100 -11788.2 243.149 -40.6572 243.149 -11636.2 -131.123 -56.7365 -143.11 -13960.5 GPRESSURE: 1055100 218.457 41.616 -76.8757 53.3716 264.937 150.935 -34.4216 -186.294 -1625.48 PRESSAVG: 1055100 694.352 5.80296 39.1415 5.80296 585.737 -91.4589 25.5969 -97.6636 -1255.85 GPRESSAVG: 1055100 690.048 15.4099 37.6847 -0.985045 594.795 -92.038 22.0187 -101.008 -1252.6 ENERGY: 1055100 6386.3186 12247.7773 5049.6108 233.8288 -113264.8239 941.1045 1.5364 0.0000 35076.8556 -53327.7919 307.3216 -88404.6474 -53144.4828 308.4364 -12461.6072 -380.6949 454254.3459 8.0799 10.7486 SMD 1055200 -10.4701 -11.8538 1.27353 0 0 -447.968 PRESSURE: 1055200 -11252.1 -53.8107 -87.4558 -53.8107 -11245.9 -656.139 -103.401 -671.425 -12927.9 GPRESSURE: 1055200 862.088 85.9727 -87.2772 -73.8467 889.872 -328.693 79.6313 -57.3044 -748.053 PRESSAVG: 1055200 567.626 45.5991 168.579 45.5991 576.907 -11.1694 151.173 -23.4187 -1172.26 GPRESSAVG: 1055200 581.648 48.46 162.732 38.6373 572.238 -12.765 146.082 -26.604 -1174.93 ENERGY: 1055200 6265.3843 12339.9608 5042.3725 240.3968 -113596.2975 1266.7429 2.4904 0.0000 35054.3715 -53384.5783 307.1246 -88438.9498 -53198.6494 307.5174 -11808.6457 334.6355 454319.4436 -9.2435 -7.0151 SMD 1055300 -10.4415 -11.5831 1.47495 0 0 -462.032 PRESSURE: 1055300 -11280 23.3077 341.556 23.3077 -11535.4 -478.045 329.898 -496.172 -12982.7 GPRESSURE: 1055300 1164.6 46.4705 406.003 -51.8494 951.02 -156.745 223.12 -326.771 -680.631 PRESSAVG: 1055300 546.002 51.5991 184.989 51.5991 513.017 -63.5621 172.079 -76.6725 -1093.48 GPRESSAVG: 1055300 542.957 43.511 185.897 57.8416 520.711 -57.0154 171.009 -85.5041 -1089.54 ENERGY: 1055300 6284.0970 12204.9539 5042.2804 249.5078 -113678.2332 1658.8058 1.7859 0.0000 34945.7345 -53291.0679 306.1728 -88236.8024 -53109.5758 308.1585 -11932.7012 478.3305 454182.8061 -11.4857 -8.6250 SMD 1055400 -10.4842 -11.8896 1.3594 0 0 -454.073 PRESSURE: 1055400 -11892.4 53.6119 -39.1761 53.6119 -11601.2 23.4729 -43.9044 1.57262 -13786.8 GPRESSURE: 1055400 539.453 -33.0128 -146.847 -2.98312 761.787 -26.2238 -77.8123 14.85 -1471.94 PRESSAVG: 1055400 494.156 73.8448 129.4 73.8448 577.147 -45.6218 121.121 -66.2318 -1104.26 GPRESSAVG: 1055400 483.813 79.3983 136.133 79.7662 579.929 -45.8208 114.431 -57.8625 -1111.32 ENERGY: 1055400 6474.8492 12200.7443 5013.1967 242.6721 -113221.2852 1299.0568 1.9762 0.0000 34755.8524 -53232.9377 304.5092 -87988.7901 -53061.8340 307.0182 -12426.7865 -56.8986 456150.9876 -10.9866 -15.8601 SMD 1055500 -10.6468 -11.8972 2.03336 0 0 -500.969 PRESSURE: 1055500 -11722.4 202.779 644.263 202.779 -11684.8 -135.054 645.207 -155.664 -13618.6 GPRESSURE: 1055500 882.128 57.2572 362.297 61.024 750.488 -195.191 142.071 -361.881 -1194.93 PRESSAVG: 1055500 545.341 63.9207 95.0202 63.9207 724.198 -4.98013 90.6886 -27.5454 -1173.07 GPRESSAVG: 1055500 547.134 54.67 90.1261 60.8298 707.605 -21.6696 91.1272 -20.093 -1175.04 ENERGY: 1055500 6339.7212 12375.2006 5025.7039 247.0622 -113700.2412 1337.5082 2.1171 0.0000 35077.1644 -53295.7637 307.3243 -88372.9280 -53112.5611 308.1794 -12341.9067 145.8971 454893.2361 32.1575 26.5668 SMD 1055600 -10.6583 -12.0511 1.63322 0 0 -473.237 PRESSURE: 1055600 -11997.8 -98.1846 394.369 -98.1846 -12076.1 168.599 384.684 152.471 -12923.5 GPRESSURE: 1055600 249.931 -6.98925 331.45 64.1546 183.256 52.6643 96.237 102.952 -941.724 PRESSAVG: 1055600 570.279 95.6457 127.237 95.6457 599.386 16.5077 125.716 -2.46726 -1111.88 GPRESSAVG: 1055600 572.809 103.199 126.04 82.551 600.242 27.1721 128.746 -20.5444 -1117.25 ENERGY: 1055600 6295.1519 12130.2839 5076.2438 246.6229 -113514.8793 1186.2436 2.5087 0.0000 35239.6028 -53338.2217 308.7475 -88577.8245 -53155.3748 308.7643 -12332.4863 -169.5121 454500.3010 19.2627 18.6006 SMD 1055700 -10.6688 -12.0279 1.88255 0 0 -490.629 PRESSURE: 1055700 -11531.5 228.18 365.467 228.18 -11324.1 144.136 349.811 135.238 -13158.4 GPRESSURE: 1055700 697.171 247.586 121.189 173.862 804.892 94.4132 38.3259 170.461 -1159.75 PRESSAVG: 1055700 472.621 -30.2234 132.877 -30.2234 629.582 138.745 121.456 127.288 -1021.91 GPRESSAVG: 1055700 471.43 -30.5553 138.339 -24.1376 633.876 132.011 121.082 138.15 -1013.96 ENERGY: 1055700 6361.9555 12210.8051 5042.5849 250.1503 -113477.4745 1090.2731 2.3577 0.0000 35062.5723 -53456.7757 307.1965 -88519.3480 -53265.5711 308.2845 -12004.6413 114.1054 453348.7413 26.7631 30.4473 SMD 1055800 -10.3263 -11.8867 1.48238 0 0 -462.896 PRESSURE: 1055800 -12011 514.101 -178.638 514.101 -11162.1 238.436 -191.07 231.259 -13322.8 GPRESSURE: 1055800 571.227 203.123 -104.15 312.68 763.343 142.053 -79.0075 60.0575 -1398.41 PRESSAVG: 1055800 527.277 59.4013 139.843 59.4013 701.272 41.5119 126.61 35.6285 -1308.26 GPRESSAVG: 1055800 535.15 54.0668 141.292 68.5161 699.14 47.5148 132.841 32.2801 -1300.78 ENERGY: 1055800 6286.5438 12353.8907 5025.8663 247.8587 -113510.8576 1124.8709 3.2920 0.0000 35047.2566 -53421.2786 307.0623 -88468.5352 -53230.3128 307.6683 -12165.3247 -21.2814 454503.9854 -26.5706 -22.1621 SMD 1055900 -10.5693 -11.62 1.5673 0 0 -468.865 PRESSURE: 1055900 -11170.8 -26.0825 -18.9967 -26.0825 -11025.3 384.046 -34.3394 378.046 -12879.4 GPRESSURE: 1055900 1206.19 120.11 -99.3115 45.0246 1072.99 461.826 -104.86 389.687 -923.392 PRESSAVG: 1055900 601.268 37.5191 29.9547 37.5191 644.404 46.7199 15.1052 42.5065 -1230.3 GPRESSAVG: 1055900 588.969 39.1464 30.6846 32.1332 643.64 55.3221 9.64825 30.5132 -1231.02 ENERGY: 1055900 6210.3324 12181.8910 5042.0880 240.7028 -113970.0073 1577.9602 3.4666 0.0000 35256.7275 -53456.8387 308.8975 -88713.5663 -53272.5108 308.4773 -11691.8451 451.9306 453764.6480 5.1227 0.5293 SMD 1056000 -10.453 -11.7923 1.51718 0 0 -465.453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1056000 -11677.9 -148.433 -75.9951 -148.433 -11654.7 -1.79877 -83.0317 -7.98822 -13321 GPRESSURE: 1056000 793.176 -152.598 -109.785 31.0514 664.308 1.65523 -182.373 163.887 -1179 PRESSAVG: 1056000 656.932 40.0896 43.2608 40.0896 499.259 135.01 33.6623 128.179 -1203.45 GPRESSAVG: 1056000 660.596 38.0498 40.0324 35.2215 511.673 138.252 32.1011 132.007 -1215.17 TIMING: 1056000 CPU: 24539, 0.0233611/step Wall: 24539, 0.0233611/step, 32.0826 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1056000 6362.3868 12282.7637 5087.0169 249.9590 -113660.5865 1367.9529 1.8398 0.0000 34898.9429 -53409.7244 305.7628 -88308.6673 -53230.3895 307.7348 -12217.8544 92.8292 454773.2798 -15.7532 -14.3016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1056000 WRITING COORDINATES TO DCD FILE AT STEP 1056000 WRITING COORDINATES TO RESTART FILE AT STEP 1056000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1056000 FINISHED WRITING RESTART VELOCITIES SMD 1056100 -10.6459 -11.8845 1.89513 0 0 -491.782 PRESSURE: 1056100 -11634.2 289.303 -186.616 289.303 -11007.1 192.653 -191.15 191.727 -13622.8 GPRESSURE: 1056100 788.455 343.921 -91.1113 208.352 1065.36 280.856 -136.498 202.79 -1168.26 PRESSAVG: 1056100 710.213 40.1733 -13.0772 40.1733 490.915 65.7453 -22.1462 58.6007 -1248.47 GPRESSAVG: 1056100 713.407 31.9223 -20.2364 39.89 477.06 55.4307 -19.6331 65.9613 -1235.4 ENERGY: 1056100 6377.6390 12200.2161 5078.6022 225.3879 -113701.3977 1315.4365 2.1296 0.0000 35069.3587 -53432.6277 307.2559 -88501.9864 -53251.8113 307.9902 -12088.0284 228.5182 454720.1238 -15.7825 -14.9774 SMD 1056200 -10.9553 -11.4709 1.6701 0 0 -476.216 PRESSURE: 1056200 -11299.5 -148.788 -120.338 -148.788 -11556.5 -223.198 -122.356 -217.686 -13707.2 GPRESSURE: 1056200 799.261 -32.0296 -74.0973 -180.169 379.904 31.8777 -45.6517 40.0311 -1264.75 PRESSAVG: 1056200 724.573 18.9596 -92.522 18.9596 663.131 128.059 -97.9018 134.122 -1311.56 GPRESSAVG: 1056200 716.524 28.0077 -82.8619 23.0651 665.491 134.641 -99.1034 133.471 -1315.96 ENERGY: 1056200 6386.8160 12204.0611 5034.6387 250.4631 -113766.6921 1422.5921 2.9582 0.0000 35034.6180 -53430.5449 306.9515 -88465.1629 -53252.1018 307.5906 -12187.7542 -28.5277 454308.7956 25.3811 22.0179 LDB: ============= START OF LOAD BALANCING ============== 24588.1 LDB: ============== END OF LOAD BALANCING =============== 24588.1 SMD 1056300 -10.8815 -11.4064 2.06202 0 0 -503.515 PRESSURE: 1056300 -10832.6 216.231 61.498 216.231 -11063.7 -254.619 58.5656 -254.245 -13101.9 GPRESSURE: 1056300 1353.05 -6.89761 -23.9435 186.125 1028.95 -152.29 -39.7307 -74.1957 -626.275 PRESSAVG: 1056300 750.337 47.7904 82.1208 47.7904 489.193 2.35412 80.6707 6.35033 -1242.84 GPRESSAVG: 1056300 753.442 46.7958 75.7162 47.7494 491.762 2.00926 77.7376 -2.12345 -1242.29 ENERGY: 1056300 6291.5633 12320.1653 5041.2887 232.6631 -113972.8528 1631.6731 2.0784 0.0000 34989.4406 -53463.9802 306.5557 -88453.4208 -53277.2251 307.5583 -11666.0712 585.2433 452988.2677 -1.1025 0.9719 LDB: ============= START OF LOAD BALANCING ============== 24590.5 LDB: TIME 24590.5 LOAD: AVG 1.54477 MAX 1.60522 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2616 LDB: TIME 24590.5 LOAD: AVG 1.54477 MAX 1.60522 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2616 LDB: ============== END OF LOAD BALANCING =============== 24590.5 SMD 1056400 -10.3953 -11.4673 2.12619 0 0 -508.044 PRESSURE: 1056400 -11352.6 57.6955 -90.0493 57.6955 -11478.9 -629.871 -94.4319 -630.753 -12912.9 GPRESSURE: 1056400 716.593 -110.752 -40.6816 -149.612 549.851 -235.698 -116.057 -206.425 -747.001 PRESSAVG: 1056400 714.238 99.6884 -48.4357 99.6884 521.648 -58.6276 -52.8179 -61.1341 -1165.46 GPRESSAVG: 1056400 720.967 100.438 -49.6289 99.428 527.875 -56.9946 -46.3955 -53.76 -1164.91 ENERGY: 1056400 6288.4702 12248.5797 5022.9582 226.2238 -113199.4533 1028.7727 1.5655 0.0000 34855.9276 -53526.9556 305.3860 -88382.8832 -53339.2301 307.0236 -11914.8009 173.1479 455016.4145 23.4763 27.9774 SMD 1056500 -10.3999 -11.8069 2.02802 0 0 -501.292 PRESSURE: 1056500 -11659.9 191.773 31.314 191.773 -11887.6 -222.996 14.9459 -220.513 -13164.2 GPRESSURE: 1056500 704.339 74.3981 3.74103 95.0092 395.536 -186.436 127.293 -101.269 -1017.13 PRESSAVG: 1056500 610.682 72.1827 59.7448 72.1827 514.323 -35.4871 46.665 -35.0688 -1161.82 GPRESSAVG: 1056500 611.076 75.3972 71.6978 64.7108 512.691 -35.4469 42.7766 -32.8793 -1160.98 ENERGY: 1056500 6279.2341 12227.1331 5073.8697 245.4395 -114023.6792 1602.8939 1.3772 0.0000 35149.7989 -53443.9327 307.9607 -88593.7316 -53254.9802 307.4549 -12237.2337 27.5823 454640.2718 -12.2714 -12.4055 SMD 1056600 -10.197 -11.4224 1.81731 0 0 -486.722 PRESSURE: 1056600 -11598 -290.967 54.2421 -290.967 -11963.5 68.7525 42.1631 67.2597 -12739.2 GPRESSURE: 1056600 903.637 -355.946 49.6477 -208.671 397.638 34.7192 -165.459 93.8833 -856.14 PRESSAVG: 1056600 694.486 -42.0823 157.309 -42.0823 569.333 -65.9723 142.36 -64.4333 -1180.69 GPRESSAVG: 1056600 697.748 -46.8272 162.387 -33.4043 566.448 -70.9691 142.123 -66.0264 -1184.9 ENERGY: 1056600 6278.4361 12255.3700 5028.1000 254.9893 -113538.9726 1157.5200 1.5336 0.0000 35128.0138 -53435.0099 307.7698 -88563.0237 -53247.4467 308.1124 -12100.2497 148.3785 455626.1858 27.7097 26.4309 SMD 1056700 -10.4726 -11.3108 1.83897 0 0 -488.297 PRESSURE: 1056700 -12418.8 -220.52 19.086 -220.52 -11946.1 93.6554 3.23033 81.3874 -13819.6 GPRESSURE: 1056700 304.192 -387.665 -46.4601 -365.272 270.446 -29.9313 8.31083 120.921 -1500.13 PRESSAVG: 1056700 731.292 2.6864 74.0243 2.6864 517.68 -67.7211 63.8051 -75.3793 -1160.48 GPRESSAVG: 1056700 718.762 0.829616 67.5018 2.84887 518.324 -73.1636 52.9846 -66.5668 -1157.68 ENERGY: 1056700 6473.7933 12157.4845 4999.6570 257.8123 -113575.6296 1122.2376 1.8670 0.0000 35090.6469 -53472.1310 307.4424 -88562.7779 -53287.0187 308.0841 -12728.1699 -308.4976 455539.9694 29.4977 26.4696 SMD 1056800 -10.5386 -11.6894 2.20045 0 0 -513.481 PRESSURE: 1056800 -11373.6 -486.194 351.179 -486.194 -11559.7 -289.112 329.602 -307.615 -12991.2 GPRESSURE: 1056800 1359.13 -316.117 286.867 -482.669 687.898 -207.618 387.217 -393.298 -779.405 PRESSAVG: 1056800 650.295 -102.029 63.2581 -102.029 438.059 -46.1337 43.0856 -64.0901 -1179.64 GPRESSAVG: 1056800 653.845 -94.2846 64.7458 -109.259 428.272 -41.1985 45.1234 -75.9843 -1180.55 ENERGY: 1056800 6342.0390 12178.9804 5059.4817 243.4474 -113484.9420 1246.4794 3.9036 0.0000 34871.4530 -53539.1574 305.5220 -88410.6104 -53359.8464 307.1834 -11974.8412 422.5409 455575.8675 -30.4273 -32.8104 SMD 1056900 -10.5723 -11.9325 1.82423 0 0 -487.411 PRESSURE: 1056900 -11570 111.884 93.1028 111.884 -11578.6 417.719 62.6815 413.35 -13130.7 GPRESSURE: 1056900 812.745 140.72 128.521 326.016 860.458 263.893 221.814 185.783 -769.387 PRESSAVG: 1056900 693.265 -84.8006 26.8636 -84.8006 476.574 -99.2059 0.0559333 -109.225 -1159.23 GPRESSAVG: 1056900 702.43 -87.9191 17.6206 -76.6621 483.116 -101.022 22.9595 -100.04 -1160.58 ENERGY: 1056900 6449.4235 12217.6487 4993.9647 254.9817 -113988.4422 1554.5359 3.8304 0.0000 34874.0494 -53640.0077 305.5447 -88514.0571 -53460.5741 307.0722 -12093.1074 301.2719 454553.6349 3.5362 8.3224 SMD 1057000 -10.3534 -11.4975 2.23517 0 0 -516.032 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1057000 -11572.6 -123.207 -110.516 -123.207 -11878.8 -21.9829 -135.039 -20.2873 -13268 GPRESSURE: 1057000 308.085 145.096 13.9564 -3.67637 86.3084 -61.9038 1.2044 -6.71594 -1285.95 PRESSAVG: 1057000 643.38 -43.7011 108.383 -43.7011 447.938 -20.8387 80.7911 -21.7912 -1198.58 GPRESSAVG: 1057000 636.771 -43.8585 110.222 -40.2003 445.085 -17.9962 74.8615 -24.2032 -1192.58 TIMING: 1057000 CPU: 24562.4, 0.0234082/step Wall: 24562.4, 0.0234082/step, 32.1408 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1057000 6387.3572 12151.1082 5023.4440 237.2410 -113755.2567 1182.8610 2.4547 0.0000 35022.3082 -53748.4824 306.8437 -88770.7905 -53569.3738 306.8324 -12239.8042 -297.1869 455205.2128 -35.7541 -36.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1057000 WRITING COORDINATES TO DCD FILE AT STEP 1057000 WRITING COORDINATES TO RESTART FILE AT STEP 1057000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1057000 FINISHED WRITING RESTART VELOCITIES SMD 1057100 -10.1038 -11.2436 1.78634 0 0 -484.918 PRESSURE: 1057100 -11288.5 -10.4371 -46.6605 -10.4371 -11755.8 -23.0674 -74.6489 -19.056 -13076.6 GPRESSURE: 1057100 1043.73 211.101 -5.42518 40.2002 628.083 68.7832 -77.0246 113.783 -1239.64 PRESSAVG: 1057100 669.385 -15.9521 34.3479 -15.9521 647.775 49.7836 10.1067 54.9023 -1184.46 GPRESSAVG: 1057100 672.993 -10.15 38.435 -34.866 653.331 59.5484 3.62099 52.4412 -1191.63 ENERGY: 1057100 6295.8672 12239.4256 5038.0258 251.5608 -114153.7393 1336.3845 2.7697 0.0000 35199.5940 -53790.1117 308.3970 -88989.7057 -53600.0482 307.6579 -12040.2929 144.0576 454493.1333 44.2339 44.8980 SMD 1057200 -10.5785 -11.29 1.69468 0 0 -478.619 PRESSURE: 1057200 -11817.6 328.536 -87.0604 328.536 -11678.8 -114.196 -105.907 -107.933 -13303.7 GPRESSURE: 1057200 577.045 613.851 97.4324 422.416 913.8 104.523 87.5762 99.1808 -1183.1 PRESSAVG: 1057200 716.152 79.5562 116.622 79.5562 574.239 3.63839 91.0446 7.17522 -1331.3 GPRESSAVG: 1057200 717.666 78.5124 118.765 88.3151 575.208 -10.5534 87.2818 9.06682 -1321.5 ENERGY: 1057200 6393.8110 12156.2841 5027.7976 245.4341 -113898.4394 1409.4541 2.2543 0.0000 34822.8347 -53840.5694 305.0960 -88663.4041 -53653.0486 307.1916 -12266.7232 102.5802 454057.6555 -13.6354 -9.5411 SMD 1057300 -10.84 -10.8323 1.61762 0 0 -473.334 PRESSURE: 1057300 -11601.8 239.492 -83.7819 239.492 -11970 -63.1661 -97.6205 -64.8553 -13230.4 GPRESSURE: 1057300 623.021 169.726 -52.7132 178.152 569.632 72.1027 175.984 265.645 -874.002 PRESSAVG: 1057300 663.47 172.072 39.4452 172.072 575.319 7.13437 20.6545 13.5889 -1277.09 GPRESSAVG: 1057300 663.599 164.939 43.5473 173.72 571.436 9.12273 24.8781 22.4981 -1280.17 ENERGY: 1057300 6279.9993 12152.9290 5006.4928 251.5477 -113965.8459 1449.1842 2.3551 0.0000 34966.4361 -53856.9017 306.3542 -88823.3378 -53667.9825 306.2161 -12267.4045 106.2170 454191.4863 -12.7683 -15.0463 SMD 1057400 -11.0428 -10.8606 1.3713 0 0 -456.289 PRESSURE: 1057400 -11651.3 170.021 -32.3983 170.021 -12902.7 132.046 -37.69 135.899 -13947.1 GPRESSURE: 1057400 663.485 17.4932 -11.4378 -105.858 -87.6489 82.3081 44.9134 42.8961 -1328.1 PRESSAVG: 1057400 628.741 35.1855 -4.83576 35.1855 611.894 -22.8292 -14.0808 -20.5022 -1140.79 GPRESSAVG: 1057400 624.445 43.4913 -7.13646 28.6375 609.875 -13.9134 -11.5753 -28.4439 -1142.58 ENERGY: 1057400 6401.1321 12193.1143 4996.9289 229.5461 -113516.7199 1015.8656 3.1683 0.0000 34815.9312 -53861.0335 305.0355 -88676.9647 -53679.8098 306.4483 -12833.6911 -250.7538 454247.3014 33.2803 30.5813 SMD 1057500 -10.7106 -11.1826 1.51199 0 0 -466.134 PRESSURE: 1057500 -11705.1 -157.051 215.154 -157.051 -11800.2 271.698 195.598 272.932 -13540.5 GPRESSURE: 1057500 545.731 -149.908 147.403 -96.2601 779.273 222.524 -139.713 80.9483 -1336.14 PRESSAVG: 1057500 591.414 60.1177 95.7766 60.1177 469.53 72.8807 82.7432 73.7349 -1156.48 GPRESSAVG: 1057500 585.267 55.4372 91.6072 83.757 475.052 64.5833 71.8963 68.3922 -1164.28 ENERGY: 1057500 6404.0765 12116.7882 5035.0423 243.3868 -113737.9286 1301.9126 3.1127 0.0000 34750.2707 -53883.3388 304.4603 -88633.6094 -53700.2114 305.8653 -12348.5852 -3.7118 453513.6981 -31.8450 -34.6525 SMD 1057600 -10.5152 -11.701 1.35822 0 0 -455.519 PRESSURE: 1057600 -11756.6 253.585 367.232 253.585 -11167.9 38.8591 351.649 37.4291 -13472.5 GPRESSURE: 1057600 563.619 148.252 158.972 126.098 706.018 -115.909 149.879 125.321 -1603.56 PRESSAVG: 1057600 606.251 9.87702 6.66717 9.87702 656.903 -50.4738 -10.5172 -49.7881 -1118.43 GPRESSAVG: 1057600 612.127 8.24651 -1.57721 2.25674 642.214 -47.3751 -8.9522 -44.9635 -1117.23 ENERGY: 1057600 6364.8089 12140.6817 4983.9929 261.7434 -113697.1983 1306.7800 2.3776 0.0000 34797.8709 -53838.9430 304.8773 -88636.8139 -53652.4613 306.3050 -12132.3330 -111.3060 453522.6606 48.2403 45.7023 SMD 1057700 -10.5052 -11.9458 1.30912 0 0 -452.177 PRESSURE: 1057700 -11344.6 374.558 -120.885 374.558 -11717 -53.6934 -126.634 -55.6957 -13142.9 GPRESSURE: 1057700 706.864 27.4477 -200.121 143.552 500.395 -214.81 -221.142 -21.4013 -1161.03 PRESSAVG: 1057700 637.321 130.003 37.8198 130.003 589.013 28.9663 26.3263 25.2882 -1264.97 GPRESSAVG: 1057700 638.091 136.526 40.3744 113.546 601.442 38.8105 32.342 27.5237 -1262.97 ENERGY: 1057700 6213.7997 12295.7813 4989.8182 247.6119 -113743.6458 1290.1538 1.9504 0.0000 34981.9452 -53722.5854 306.4900 -88704.5306 -53536.9536 306.0527 -12068.1655 15.4082 455060.6752 -12.8778 -7.8112 SMD 1057800 -10.4376 -11.7508 1.5071 0 0 -466.003 PRESSURE: 1057800 -11973.8 -3.68568 62.5362 -3.68568 -10903.3 -211.709 51.0367 -222.594 -13048.9 GPRESSURE: 1057800 444.527 7.32691 -35.289 18.7189 912.512 3.5508 -55.3404 -121.96 -1188.91 PRESSAVG: 1057800 672.012 9.87687 -7.58472 9.87687 541.904 -42.5327 -18.5339 -48.6964 -1264.3 GPRESSAVG: 1057800 672.724 8.464 -5.35229 24.4443 550.433 -56.8553 -17.2012 -43.776 -1268.35 ENERGY: 1057800 6383.0899 12243.8466 5077.3786 271.0414 -113835.3124 1301.9126 2.5900 0.0000 34884.5161 -53670.9373 305.6364 -88555.4534 -53487.9534 307.5081 -11975.3716 56.0433 454246.4371 -16.7947 -15.0652 SMD 1057900 -10.5527 -12.2009 1.23618 0 0 -447.249 PRESSURE: 1057900 -11827.5 -42.8494 315.306 -42.8494 -11555.8 352.609 300.443 349.62 -13592.2 GPRESSURE: 1057900 525.363 -46.6775 10.6422 5.2994 592.532 376.336 146.437 352.301 -1422.63 PRESSAVG: 1057900 659.114 42.9436 -2.23585 42.9436 573.936 65.3795 -15.3602 57.8978 -1222.58 GPRESSAVG: 1057900 659.159 43.6403 -0.052706 44.4076 565.71 74.2765 -12.22 51.3374 -1219.37 ENERGY: 1057900 6361.1688 12104.6391 4984.9539 254.2515 -113796.1287 1382.2397 2.1740 0.0000 35022.2237 -53684.4780 306.8429 -88706.7017 -53493.1324 307.0628 -12325.1597 -101.5785 453119.6542 3.4903 1.8316 SMD 1058000 -10.4924 -12.0207 1.06159 0 0 -435.188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1058000 -11761.1 62.2931 61.1638 62.2931 -11631.4 -70.0489 51.869 -63.4559 -13368.5 GPRESSURE: 1058000 701.775 109.491 24.7519 280.073 628.713 -72.6207 -56.8335 -49.0422 -1003.91 PRESSAVG: 1058000 580.64 79.8041 122.774 79.8041 492.682 130.635 111.486 135.729 -1159.74 GPRESSAVG: 1058000 584.405 86.3074 131.254 74.2018 495.766 133.053 95.8716 129.611 -1148.65 TIMING: 1058000 CPU: 24585.7, 0.0232576/step Wall: 24585.7, 0.0232576/step, 31.9274 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1058000 6299.5518 12249.7178 5027.1078 254.7902 -113682.8331 1189.1400 2.0678 0.0000 34959.8099 -53700.6478 306.2961 -88660.4578 -53510.3963 307.5431 -12253.6575 108.8582 454121.8976 -28.8077 -22.8277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1058000 WRITING COORDINATES TO DCD FILE AT STEP 1058000 WRITING COORDINATES TO RESTART FILE AT STEP 1058000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1058000 FINISHED WRITING RESTART VELOCITIES SMD 1058100 -10.8994 -11.5975 1.48976 0 0 -465.006 PRESSURE: 1058100 -12240.9 -172.152 12.6145 -172.152 -12232.3 15.4565 -7.87804 28.3808 -13309.1 GPRESSURE: 1058100 414.247 37.4723 -10.5525 27.588 135.786 -251.416 -101.399 -50.9665 -1030.59 PRESSAVG: 1058100 606.393 64.1865 7.77907 64.1865 615.319 50.7857 -9.09405 61.3246 -1189.12 GPRESSAVG: 1058100 597.746 64.6257 2.90834 66.5056 620.672 38.5245 1.55227 59.9652 -1191.4 ENERGY: 1058100 6411.1885 12092.2746 5033.8101 245.6601 -113758.2463 1256.2807 4.7768 0.0000 34976.1275 -53738.1281 306.4391 -88714.2556 -53561.8746 307.0549 -12594.1234 -160.1873 453773.8943 10.8647 9.0074 SMD 1058200 -10.6115 -11.3282 0.896435 0 0 -423.852 PRESSURE: 1058200 -11887.5 414.218 117.701 414.218 -12109.2 -23.4041 99.6628 -12.6754 -13267.6 GPRESSURE: 1058200 636.326 331.882 -18.3439 286.537 345.756 -0.0351289 69.3713 -124.282 -1112.73 PRESSAVG: 1058200 608.683 168.426 15.9745 168.426 461.019 -70.7761 -5.17842 -56.1948 -1097.99 GPRESSAVG: 1058200 606.021 170.201 3.65198 159.521 451.697 -68.4032 4.13309 -46.2186 -1108.03 ENERGY: 1058200 6387.7825 12258.3995 5049.0087 237.7578 -113772.1886 1243.3597 2.3421 0.0000 34883.8884 -53709.6500 305.6309 -88593.5384 -53530.8433 306.8315 -12421.4653 -43.5494 453537.7760 -9.4277 -16.7717 SMD 1058300 -10.1922 -11.8583 0.966704 0 0 -428.804 PRESSURE: 1058300 -10919.3 303.225 111.881 303.225 -11418.5 -215.913 98.7948 -215.631 -12906.8 GPRESSURE: 1058300 1272.9 147.283 210.864 368.935 1185.67 -181.901 -56.3115 -343.297 -466.984 PRESSAVG: 1058300 662.697 82.46 48.1849 82.46 521.019 -102.055 30.5593 -95.8213 -1170.01 GPRESSAVG: 1058300 660.649 71.6911 61.5515 87.1584 520.268 -92.5879 13.0055 -98.9725 -1164.74 ENERGY: 1058300 6363.9087 12144.0008 5055.5663 243.7873 -114017.7451 1523.9377 1.4237 0.0000 34964.5551 -53720.5655 306.3377 -88685.1207 -53538.0581 306.9229 -11748.1919 663.8603 453824.2583 4.5703 5.3916 SMD 1058400 -11.0181 -11.504 1.07307 0 0 -436.263 PRESSURE: 1058400 -11980.9 -112.229 -331.16 -112.229 -12241.6 220.752 -339.651 219.019 -13886.9 GPRESSURE: 1058400 294.812 18.4812 -130.514 -53.3783 312.962 19.4724 -107.264 138.634 -1738.58 PRESSAVG: 1058400 687.812 27.8642 71.5129 27.8642 526.885 -71.4223 58.071 -71.1236 -1205.47 GPRESSAVG: 1058400 687.097 28.2693 62.6367 33.6222 525.375 -75.1278 73.6336 -70.1955 -1203.73 ENERGY: 1058400 6407.5357 12067.4132 5055.7109 225.9662 -113847.7648 1281.4217 0.5140 0.0000 35047.3011 -53761.9021 307.0627 -88809.2032 -53580.6279 306.7593 -12703.1032 -376.9353 455338.6854 3.0759 2.9149 SMD 1058500 -11.1508 -11.2836 1.31741 0 0 -453.309 PRESSURE: 1058500 -11561.4 326.329 -161.398 326.329 -11748.5 -195.434 -166.367 -196.371 -13193.9 GPRESSURE: 1058500 502.794 224.551 -34.7911 256.835 749.506 -334.13 -76.1919 -169.311 -1045.58 PRESSAVG: 1058500 621.848 128.029 12.1009 128.029 609.135 -94.5909 7.66699 -95.1997 -1186.89 GPRESSAVG: 1058500 625.775 130.472 25.7974 108.641 606.558 -92.2723 0.881608 -95.6324 -1191.67 ENERGY: 1058500 6361.5795 12020.7016 5030.4663 243.6357 -113754.4135 1438.4024 1.3162 0.0000 34942.6184 -53715.6934 306.1455 -88658.3118 -53532.1172 307.0365 -12167.9457 68.9056 455773.2771 14.6983 13.5554 SMD 1058600 -10.9172 -11.6518 1.57857 0 0 -471.524 PRESSURE: 1058600 -11770.6 -272.926 104.14 -272.926 -11880.8 -43.8586 97.8364 -54.2219 -13532.3 GPRESSURE: 1058600 443.589 -9.73496 157.005 -12.2322 317.014 7.99328 18.766 -86.4839 -1303.13 PRESSAVG: 1058600 617.861 103.441 82.5202 103.441 494.364 -20.3687 76.5695 -27.7062 -1079.89 GPRESSAVG: 1058600 621.698 91.6415 73.5215 126.297 502.098 -22.6197 69.237 -29.7779 -1079.74 ENERGY: 1058600 6353.2452 12139.5970 5070.6894 250.9981 -113804.6154 1291.6041 1.6917 0.0000 34945.3486 -53751.4412 306.1694 -88696.7898 -53566.3373 307.0948 -12394.5778 -180.8422 455734.2410 10.7773 14.6857 SMD 1058700 -10.5153 -11.9378 1.76988 0 0 -484.885 PRESSURE: 1058700 -11950.8 -77.5284 4.92962 -77.5284 -12119 -25.4319 12.2442 -43.2473 -13539.9 GPRESSURE: 1058700 519.372 243.683 103.645 76.5104 301.161 65.7453 -23.1945 -188.043 -1532.15 PRESSAVG: 1058700 533.108 -72.5546 4.81351 -72.5546 534.193 -35.7965 7.29007 -48.4075 -1207.49 GPRESSAVG: 1058700 535.456 -62.8521 9.05808 -76.3615 537.242 -36.4791 9.87495 -40.4626 -1205.63 ENERGY: 1058700 6305.3289 12231.7287 5041.8808 261.7757 -113802.5028 1178.0015 1.6312 0.0000 35078.9252 -53703.2307 307.3397 -88782.1560 -53510.1012 307.1351 -12536.5515 -237.2050 455469.2073 -46.7294 -44.3110 SMD 1058800 -10.7821 -11.5976 1.40414 0 0 -459.543 PRESSURE: 1058800 -12192.8 -110.135 269.975 -110.135 -12026.3 -18.9696 271.022 -30.0412 -13176.8 GPRESSURE: 1058800 379.958 94.7208 169.765 -6.59953 573.611 57.4468 152.802 -56.0982 -1098.49 PRESSAVG: 1058800 545.082 12.0891 114.596 12.0891 568.985 24.4602 119.035 11.0068 -1125.79 GPRESSAVG: 1058800 544.871 9.45671 114.78 19.0735 558.988 25.7577 111.726 4.27087 -1129.79 ENERGY: 1058800 6425.2305 12176.6239 5077.9859 236.0081 -113997.9186 1331.3664 1.2746 0.0000 35110.0736 -53639.3555 307.6126 -88749.4291 -53455.5602 307.7454 -12465.3143 -48.3057 453718.4949 -3.9089 -8.6452 SMD 1058900 -10.2741 -11.6161 1.25578 0 0 -449.305 PRESSURE: 1058900 -11860 174.471 151.621 174.471 -12347 -18.1184 156.931 -25.9534 -13514.6 GPRESSURE: 1058900 526.229 9.07177 88.4462 -26.898 155.667 25.7414 51.2056 91.988 -1324.64 PRESSAVG: 1058900 534.779 47.2737 57.3703 47.2737 651.89 -131.162 57.0607 -139.153 -1113.26 GPRESSAVG: 1058900 528.127 50.7187 46.0136 34.5782 652.195 -129.669 71.4611 -131.358 -1104.92 ENERGY: 1058900 6405.4732 12158.1797 5082.0952 255.3053 -113774.0184 1220.2907 1.4217 0.0000 35059.3175 -53591.9349 307.1679 -88651.2524 -53405.7032 307.3637 -12573.8841 -214.2485 454903.9808 24.4700 25.1329 SMD 1059000 -10.3498 -11.3897 1.39378 0 0 -458.963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1059000 -11354 98.9516 -28.1376 98.9516 -11286.1 -133.471 -28.8767 -140.481 -13156.1 GPRESSURE: 1059000 840.925 -6.66751 -155.217 12.3555 800.897 38.5234 2.62948 -49.194 -1012.68 PRESSAVG: 1059000 478.242 105.089 102.695 105.089 597.388 41.7388 104.323 33.9433 -1188.23 GPRESSAVG: 1059000 482.914 97.4434 104.915 110.542 600.312 38.7898 99.1814 22.6934 -1198.8 TIMING: 1059000 CPU: 24609, 0.0232545/step Wall: 24609, 0.0232545/step, 31.9168 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1059000 6420.7794 12112.8066 5032.2308 257.8701 -113875.6482 1361.0207 0.7241 0.0000 35237.0151 -53453.2014 308.7248 -88690.2165 -53269.6627 308.4287 -11932.0633 209.7145 455619.8442 -37.5327 -38.5265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1059000 WRITING COORDINATES TO DCD FILE AT STEP 1059000 WRITING COORDINATES TO RESTART FILE AT STEP 1059000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1059000 FINISHED WRITING RESTART VELOCITIES SMD 1059100 -10.484 -11.8816 0.901581 0 0 -424.835 PRESSURE: 1059100 -11738.8 492.287 -140.79 492.287 -11660.2 -179.893 -134.704 -189.518 -13942.2 GPRESSURE: 1059100 295.796 243.843 -271.921 320.348 446.325 -55.521 -239.334 -113.525 -1776.28 PRESSAVG: 1059100 529.267 73.3631 -60.9094 73.3631 676.812 -81.4176 -59.201 -87.69 -1098.17 GPRESSAVG: 1059100 525.051 82.1774 -60.8419 71.7689 682.708 -81.9439 -69.6202 -86.2649 -1096.95 ENERGY: 1059100 6383.2915 12315.6643 5018.7972 248.4122 -113275.2616 950.9951 0.8246 0.0000 34922.8471 -53434.4297 305.9723 -88357.2768 -53246.9033 308.1212 -12447.0481 -344.7195 456576.4590 35.9707 36.9360 SMD 1059200 -10.641 -11.4718 1.37238 0 0 -457.615 PRESSURE: 1059200 -11824.5 239.185 87.3002 239.185 -11944.6 -42.6954 75.3599 -45.3982 -13632 GPRESSURE: 1059200 607.708 184.944 51.7692 276.966 506.89 -99.4102 146.006 65.639 -1449.1 PRESSAVG: 1059200 618.753 158.399 -53.0671 158.399 602.766 -34.1998 -60.2699 -38.8903 -1356.11 GPRESSAVG: 1059200 613.062 154.905 -53.3437 148.916 606.518 -33.7212 -41.0044 -29.7037 -1349.57 ENERGY: 1059200 6475.7543 12192.8876 5061.2840 250.2322 -113809.2802 1443.1284 1.0543 0.0000 35041.8314 -53343.1080 307.0147 -88384.9394 -53161.0060 307.5274 -12467.0085 -111.5017 455241.0485 -44.8650 -43.3284 SMD 1059300 -10.5101 -11.6665 1.50544 0 0 -466.929 PRESSURE: 1059300 -11862.9 35.5083 -358.955 35.5083 -12099.5 5.44569 -378.821 0.392295 -12979.5 GPRESSURE: 1059300 435.697 208.348 -243.913 -82.8062 170.523 -62.3121 -271.608 68.6177 -956.02 PRESSAVG: 1059300 562.497 111.269 -125.174 111.269 603.794 39.1307 -139.285 36.5074 -1092.79 GPRESSAVG: 1059300 575.509 112.128 -117.492 113.741 594.85 37.4978 -149.025 33.8811 -1095.59 ENERGY: 1059300 6527.2531 12066.3722 4981.2663 241.5318 -113457.2317 1169.8686 2.2407 0.0000 35080.6808 -53388.0182 307.3551 -88468.6990 -53217.0197 308.4157 -12313.9363 -116.6001 456415.8677 24.4997 24.9230 SMD 1059400 -10.7106 -11.6148 1.5442 0 0 -469.692 PRESSURE: 1059400 -11775.1 43.7273 -352.077 43.7273 -11926.9 248.202 -361.505 249.685 -12984 GPRESSURE: 1059400 663.132 -64.8609 -157.168 -91.7079 503.601 214.691 -190.697 303.961 -848.433 PRESSAVG: 1059400 626.039 115.653 -63.9105 115.653 488.818 24.9895 -77.0848 20.8916 -1158.18 GPRESSAVG: 1059400 618.421 117.051 -63.9356 125.775 490.492 26.673 -57.0335 26.3524 -1154.46 ENERGY: 1059400 6441.4209 12120.0307 5031.1446 235.8965 -113811.6562 1422.2629 2.3247 0.0000 35121.6206 -53436.9554 307.7138 -88558.5760 -53259.7274 307.9867 -12228.6802 106.0999 455592.6289 -14.4408 -15.1822 SMD 1059500 -10.4755 -11.247 1.35751 0 0 -456.79 PRESSURE: 1059500 -11650.1 242.174 -275.58 242.174 -11386.7 381.099 -279.226 379.787 -13397 GPRESSURE: 1059500 665.93 223.449 -98.6392 110.563 764.336 45.142 44.0805 202.816 -1229.34 PRESSAVG: 1059500 587.748 91.8365 -8.72597 91.8365 651.952 78.1368 -15.3151 81.125 -1177.69 GPRESSAVG: 1059500 592.306 93.852 -9.36466 98.4192 643.712 78.9186 -31.701 66.992 -1182.74 ENERGY: 1059500 6385.0159 12247.3768 5089.2334 228.5201 -113693.2309 1300.4586 0.7897 0.0000 34977.0097 -53464.8268 306.4468 -88441.8365 -53273.0624 306.9504 -12144.5845 66.9753 455876.5148 20.6693 17.7579 SMD 1059600 -10.2934 -11.4894 1.74123 0 0 -483.52 PRESSURE: 1059600 -11675 214.309 -31.386 214.309 -11831.7 122.916 -37.9783 120.022 -12796.4 GPRESSURE: 1059600 504.086 164.683 -144.718 168.665 472.948 -12.1998 42.9661 -28.1927 -650.136 PRESSAVG: 1059600 549.573 98.5876 -36.4039 98.5876 522.548 -7.64558 -42.6946 -11.4613 -1155.76 GPRESSAVG: 1059600 549.44 92.1239 -35.4984 94.4247 524.599 -15.8515 -44.8305 10.6497 -1155.62 ENERGY: 1059600 6323.7424 12165.3262 5106.3374 250.0894 -114160.1724 1595.2108 0.8194 0.0000 35208.2969 -53510.3498 308.4732 -88718.6467 -53322.3880 307.2781 -12101.0614 108.9658 455744.8437 -27.8807 -27.1934 SMD 1059700 -10.722 -11.625 1.26204 0 0 -450.296 PRESSURE: 1059700 -11328.9 90.4048 99.3488 90.4048 -11175.1 -227.77 91.4063 -235.318 -13377.3 GPRESSURE: 1059700 888.422 72.8228 125.339 -48.8354 672.271 -134.257 117.99 -205.447 -1136.93 PRESSAVG: 1059700 738.586 131.984 75.3758 131.984 479.553 -70.3123 66.5872 -76.986 -1161.94 GPRESSAVG: 1059700 738.577 150.776 79.9633 106.602 475.816 -62.539 68.0798 -80.1469 -1160.65 ENERGY: 1059700 6336.1104 12280.4837 5044.9172 265.7235 -113611.7693 1187.2374 2.2473 0.0000 35055.8686 -53439.1812 307.1377 -88495.0498 -53244.9909 307.5548 -11960.4514 141.2538 456003.6472 18.7314 17.9147 SMD 1059800 -10.6611 -11.2275 1.56447 0 0 -471.378 PRESSURE: 1059800 -12420.5 -212.948 -210.831 -212.948 -11704.6 -116.267 -217.313 -118.163 -13774.4 GPRESSURE: 1059800 -33.6423 -124.749 -10.6853 -275.027 233.254 75.8723 -14.4312 5.34859 -1485.63 PRESSAVG: 1059800 644.471 75.9246 105.502 75.9246 611.809 14.7524 97.8187 11.0279 -1313.37 GPRESSAVG: 1059800 641.956 56.2242 97.2141 92.0544 621.335 18.467 99.973 11.2148 -1314.17 ENERGY: 1059800 6420.2937 12203.7484 5105.2874 260.1895 -113914.9655 1398.0975 2.0534 0.0000 34986.4597 -53538.8358 306.5296 -88525.2956 -53348.3317 307.5409 -12633.1864 -428.6738 455528.4813 -19.0309 -16.9602 SMD 1059900 -10.9672 -11.1883 1.24902 0 0 -449.531 PRESSURE: 1059900 -11864.1 37.1786 -33.2724 37.1786 -11426.6 -202.006 -37.3803 -206.861 -13305.9 GPRESSURE: 1059900 389.098 -77.3122 -51.3673 -109.362 650.452 29.8711 -59.9138 -46.5464 -1070.4 PRESSAVG: 1059900 573.064 77.2017 58.2717 77.2017 635.383 -108.302 54.2861 -114.581 -1229.77 GPRESSAVG: 1059900 578.921 84.9648 51.197 69.9442 635.476 -112.293 48.9004 -119.062 -1225.34 ENERGY: 1059900 6333.9150 12175.7953 5047.8067 267.4699 -113790.1154 1268.6065 3.0118 0.0000 35149.5468 -53543.9634 307.9585 -88693.5102 -53359.2881 307.4583 -12198.8804 -10.2834 454766.6360 -7.1076 -3.6471 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1060000 -10.9791 -11.4921 1.32237 0 0 -454.696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1060000 -12178.7 209.567 202.728 209.567 -11459.6 -367.076 193.702 -359.208 -13393.4 GPRESSURE: 1060000 320.204 13.5225 222.046 -92.1182 559.337 -91.1639 166.129 -234.198 -1369.66 PRESSAVG: 1060000 625.115 -37.5 23.0191 -37.5 527.82 -139.093 16.8104 -136.665 -1206.97 GPRESSAVG: 1060000 623.73 -34.7275 28.8857 -25.9327 524.514 -142.336 22.3305 -141.012 -1202.31 TIMING: 1060000 CPU: 24632.2, 0.0232254/step Wall: 24632.2, 0.0232254/step, 31.8705 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060000 6465.5765 12180.0035 4936.1394 262.4829 -113496.3833 1087.3790 2.4125 0.0000 35050.6131 -53511.7763 307.0917 -88562.3894 -53323.1509 307.9574 -12343.8971 -163.3742 455162.1530 -18.0134 -18.0203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1060000 WRITING COORDINATES TO DCD FILE AT STEP 1060000 WRITING COORDINATES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART VELOCITIES SMD 1060100 -10.776 -11.2957 1.40266 0 0 -460.344 PRESSURE: 1060100 -12058.4 77.2354 96.5928 77.2354 -11469.4 -72.209 88.2958 -60.5452 -12542.1 GPRESSURE: 1060100 628.737 2.54621 136.125 200.052 677.88 113.544 90.8467 -140.254 -426.726 PRESSAVG: 1060100 514.815 17.8131 -26.2172 17.8131 556.714 -216.315 -33.8273 -203.753 -1083.34 GPRESSAVG: 1060100 518.05 14.2462 -14.3656 11.1172 557.761 -208.495 -44.1934 -202.805 -1087.03 ENERGY: 1060100 6319.1570 12084.8708 5095.1548 245.7783 -113668.5776 1374.2517 0.7536 0.0000 35017.8087 -53530.8026 306.8043 -88548.6113 -53346.0817 307.4934 -12023.2987 293.2971 455101.9021 -3.9384 -3.7381 SMD 1060200 -10.7707 -11.5772 1.63103 0 0 -476.281 PRESSURE: 1060200 -11178.2 -109.094 -159.675 -109.094 -11494.8 -190.266 -165.24 -184.668 -13122.3 GPRESSURE: 1060200 1252.65 -134.821 43.7556 -126.121 935.055 -7.37579 -32.3757 -100.452 -907.652 PRESSAVG: 1060200 578.7 97.9644 23.515 97.9644 558.002 -152.378 16.0275 -144.67 -1152.24 GPRESSAVG: 1060200 571.688 111.84 25.46 95.1636 559.309 -159.633 16.5498 -146.966 -1153.12 ENERGY: 1060200 6386.5828 12073.0142 5078.7523 248.6223 -113679.3753 1348.4312 0.8141 0.0000 35027.0787 -53516.0797 306.8855 -88543.1584 -53329.9401 307.1007 -11931.7570 426.6859 455346.5135 -5.1796 -7.3745 LDB: ============= START OF LOAD BALANCING ============== 24681.3 LDB: ============== END OF LOAD BALANCING =============== 24681.3 SMD 1060300 -11.215 -11.4981 1.36489 0 0 -457.859 PRESSURE: 1060300 -11540.3 -217.021 -21.9684 -217.021 -11938.6 32.4391 -22.1597 35.3557 -13487.7 GPRESSURE: 1060300 532.735 -15.8776 5.50669 -162.067 630.886 66.5201 -69.1027 16.4291 -1277.89 PRESSAVG: 1060300 567.82 -35.6888 27.3174 -35.6888 552.24 -95.6565 24.6644 -91.9422 -1098.86 GPRESSAVG: 1060300 563.136 -42.9308 16.6081 -19.5199 552.227 -102.642 24.0686 -86.5076 -1104.97 ENERGY: 1060300 6307.6312 12141.9876 5024.2133 246.5374 -113311.2883 1123.6384 0.5710 0.0000 34947.2211 -53519.4884 306.1858 -88466.7095 -53334.0902 307.1148 -12322.1831 -38.0909 455899.8412 7.0648 3.4629 LDB: ============= START OF LOAD BALANCING ============== 24683.6 LDB: TIME 24683.6 LOAD: AVG 1.53774 MAX 1.59039 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25587 LDB: TIME 24683.6 LOAD: AVG 1.53774 MAX 1.59039 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25587 LDB: ============== END OF LOAD BALANCING =============== 24683.6 SMD 1060400 -11.1064 -11.1028 1.51554 0 0 -468.395 PRESSURE: 1060400 -10979.8 -15.4367 -308.565 -15.4367 -12001.2 -19.3675 -297.066 -15.2589 -13413 GPRESSURE: 1060400 1022.84 -160.028 -276.24 -168.67 327.586 145.712 -123.957 -170.429 -1163.66 PRESSAVG: 1060400 782.098 -21.6452 73.5998 -21.6452 519.354 -168.209 77.9822 -166.409 -1249.01 GPRESSAVG: 1060400 787.693 -27.1126 65.9761 -41.4473 510.876 -163.228 90.7172 -177.003 -1241.5 ENERGY: 1060400 6387.5046 12161.7223 5058.1611 227.0441 -113599.2216 1207.9651 0.4823 0.0000 35127.1564 -53429.1856 307.7623 -88556.3421 -53248.2990 307.7270 -12131.3331 62.2569 455418.6671 17.4794 19.0218 SMD 1060500 -10.8268 -11.5302 1.50821 0 0 -467.956 PRESSURE: 1060500 -11319.3 67.4584 111.548 67.4584 -11414.2 -280.856 123.045 -271.585 -13900.8 GPRESSURE: 1060500 618.993 181.529 46.3401 75.2457 734.308 31.064 -37.4574 -150.488 -1408.8 PRESSAVG: 1060500 683.972 -2.84795 6.03552 -2.84795 606.203 -205.87 15.0095 -199.264 -1259.96 GPRESSAVG: 1060500 678.607 -6.12642 6.77196 4.50155 602.169 -205.043 11.0396 -201.889 -1257.32 ENERGY: 1060500 6383.3854 12175.3647 5071.4232 250.7391 -113297.4242 1088.9528 0.6324 0.0000 34871.4444 -53455.4823 305.5219 -88326.9267 -53275.5681 307.6131 -12211.4210 -18.4982 455298.0570 10.0713 7.8178 SMD 1060600 -10.6834 -11.3854 1.66233 0 0 -478.733 PRESSURE: 1060600 -11195.1 -121.918 -274.112 -121.918 -12082.7 -204.782 -273.303 -198.97 -13459.1 GPRESSURE: 1060600 956.545 47.2085 -177.628 -19.1123 388.176 -137.085 -102.631 -166.501 -1368.21 PRESSAVG: 1060600 712.271 -40.5812 81.0565 -40.5812 475.32 -50.4416 87.8286 -41.8085 -1200.12 GPRESSAVG: 1060600 723.861 -26.0813 90.2737 -22.1007 479.327 -45.5519 81.887 -33.1924 -1203.96 ENERGY: 1060600 6421.4938 12152.1648 5061.3676 272.4994 -113558.4900 1201.5833 0.3555 0.0000 34963.4721 -53485.5536 306.3282 -88449.0257 -53303.6317 307.2871 -12245.6437 -7.8306 455060.1978 -4.1758 -0.2589 SMD 1060700 -10.8165 -11.209 1.31377 0 0 -454.585 PRESSURE: 1060700 -11404.7 -228.425 267.876 -228.425 -11440.5 -221.031 255.968 -223.095 -13523.9 GPRESSURE: 1060700 699.024 -33.5269 72.4051 -18.6927 691.023 -201.846 54.7358 -48.4369 -1307.18 PRESSAVG: 1060700 826.408 25.4804 12.0794 25.4804 548.739 -27.3667 6.86836 -25.2375 -1280.2 GPRESSAVG: 1060700 822.933 12.9653 3.1871 21.7313 551.532 -35.9135 13.1633 -21.8046 -1275.12 ENERGY: 1060700 6313.0837 12033.3241 5047.5448 244.5236 -113338.3376 1156.7405 0.6423 0.0000 35101.6365 -53440.8422 307.5387 -88542.4787 -53251.3473 307.2072 -12123.0303 27.6217 453827.0080 31.6485 33.1135 SMD 1060800 -10.9518 -11.4464 1.70532 0 0 -481.859 PRESSURE: 1060800 -11721.3 -112.277 -26.9843 -112.277 -11918.1 -127.359 -40.149 -132.129 -14007.4 GPRESSURE: 1060800 525.464 -109.693 -53.5464 -193.874 320.938 -71.5199 -155.952 32.2398 -1767.17 PRESSAVG: 1060800 806.162 -22.3432 103.642 -22.3432 469.687 -4.60954 90.3987 -6.20768 -1337.54 GPRESSAVG: 1060800 796.02 -14.7663 109.616 -35.3361 478.817 1.12206 88.8357 0.318554 -1336.63 ENERGY: 1060800 6343.5206 12109.6152 4999.1947 249.7960 -113279.2216 1153.1562 0.9079 0.0000 35072.2444 -53350.7865 307.2812 -88423.0309 -53169.9201 307.3069 -12548.9318 -306.9227 454614.5013 -20.5627 -20.5979 SMD 1060900 -10.3867 -11.4581 1.6098 0 0 -475.292 PRESSURE: 1060900 -11831 121.675 -48.2127 121.675 -11447.1 209.266 -50.3414 191.64 -13302.5 GPRESSURE: 1060900 695.667 186.777 35.8195 196.089 839.105 108.108 -51.5331 9.09045 -988.3 PRESSAVG: 1060900 656.586 -41.8084 -10.3305 -41.8084 618.79 -80.2941 -18.1002 -88.9446 -1304.77 GPRESSAVG: 1060900 672.299 -43.4958 -10.9999 -40.7421 607.871 -86.8928 -13.2262 -96.0234 -1313.26 ENERGY: 1060900 6408.3273 12130.2833 5000.1123 235.3713 -113400.0422 1153.2147 1.8045 0.0000 35224.5271 -53246.4017 308.6154 -88470.9288 -53065.7070 307.8678 -12193.5458 182.1572 454049.2909 -9.7993 -11.0310 SMD 1061000 -10.4301 -11.4855 1.35431 0 0 -457.61 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1061000 -11732.3 -15.8934 -241.561 -15.8934 -11751.6 -305.906 -242.115 -317.154 -13222.6 GPRESSURE: 1061000 857.027 119.78 149.056 -88.2403 610.586 -223.496 44.4208 -374.1 -981.732 PRESSAVG: 1061000 642.772 -0.881588 14.2696 -0.881587 592.025 34.6367 13.0644 20.8386 -1225.05 GPRESSAVG: 1061000 634.057 -8.00382 23.8896 -1.76145 594.456 32.7953 15.4744 16.8588 -1224.51 TIMING: 1061000 CPU: 24655.6, 0.0233903/step Wall: 24655.6, 0.0233903/step, 32.0902 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1061000 6433.6287 12104.9955 5070.3106 234.1504 -113670.4124 1358.2680 0.9528 0.0000 35330.2074 -53137.8991 309.5413 -88468.1065 -52959.1653 308.8703 -12235.4952 161.9602 454146.0980 3.2505 1.3346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1061000 WRITING COORDINATES TO DCD FILE AT STEP 1061000 WRITING COORDINATES TO RESTART FILE AT STEP 1061000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1061000 FINISHED WRITING RESTART VELOCITIES SMD 1061100 -10.2981 -11.4419 1.34618 0 0 -457.115 PRESSURE: 1061100 -11660.6 215.877 13.7989 215.877 -11477 -129.52 20.572 -144.678 -13765.2 GPRESSURE: 1061100 597.824 201.338 11.8962 214.582 477.197 -183.559 55.4485 -307.924 -1199.29 PRESSAVG: 1061100 672.265 -74.2476 52.6568 -74.2476 656.404 -177.333 56.6052 -194.521 -1304.85 GPRESSAVG: 1061100 669.544 -66.8936 43.4928 -72.363 649.227 -168.395 53.3855 -181.593 -1298.46 ENERGY: 1061100 6267.0652 12268.8144 5091.1998 233.4035 -113438.0607 1246.9655 0.6912 0.0000 35394.7045 -52935.2167 310.1064 -88329.9212 -52752.9603 309.7621 -12300.9435 -41.4217 456452.3787 7.9386 6.7706 SMD 1061200 -10.7311 -11.7767 1.45264 0 0 -464.581 PRESSURE: 1061200 -11438 265.512 157.495 265.512 -11132.3 -149.919 173.163 -149.855 -13959 GPRESSURE: 1061200 665.415 142.175 101.147 40.9556 928.699 -90.6023 169.931 -119.578 -1345.84 PRESSAVG: 1061200 667.076 62.6701 -82.4646 62.6701 716.676 -8.7425 -74.4725 -15.9946 -1338.65 GPRESSAVG: 1061200 673.802 58.5797 -91.2393 59.3597 720.074 -12.9419 -78.1556 -18.9163 -1341.19 ENERGY: 1061200 6293.6670 12113.6158 5044.5410 253.3243 -113250.8664 1207.8738 0.7769 0.0000 35321.8526 -53015.2151 309.4681 -88337.0677 -52828.4138 309.3673 -12176.4688 82.7578 456704.8270 15.0346 17.5607 SMD 1061300 -10.7806 -11.6562 1.42329 0 0 -462.611 PRESSURE: 1061300 -11560 -139.397 -170.938 -139.397 -10936.8 163.598 -155.647 174.756 -13742.4 GPRESSURE: 1061300 500.775 -3.10316 -10.3995 -206.996 1097.36 183.826 -258.296 72.4481 -1312.05 PRESSAVG: 1061300 687.561 15.6226 -29.9483 15.6226 605.089 -33.3522 -15.6082 -27.9005 -1272.58 GPRESSAVG: 1061300 684.147 21.8227 -18.283 11.4689 604.737 -32.4153 -26.5605 -28.7018 -1272.27 ENERGY: 1061300 6418.0543 12221.4270 5024.0491 258.9461 -113426.9500 1325.8424 1.5214 0.0000 35040.3698 -53136.7398 307.0019 -88177.1096 -52953.2192 309.3607 -12079.7318 95.3633 456845.7388 6.6899 5.5381 SMD 1061400 -10.5294 -11.7931 1.60289 0 0 -475.159 PRESSURE: 1061400 -11717.3 -74.0142 -54.3213 -74.0142 -11645.2 254.864 -39.2178 250.531 -14038.8 GPRESSURE: 1061400 374.813 77.8187 -32.8861 -5.51685 439.968 206.828 72.1417 79.4083 -1658.76 PRESSAVG: 1061400 758.125 -47.5994 -7.0063 -47.5994 576.555 -40.0942 5.95407 -35.1854 -1318.97 GPRESSAVG: 1061400 745.992 -53.6397 -10.5082 -41.4534 585.67 -39.582 24.454 -52.5604 -1316.31 ENERGY: 1061400 6266.4544 12201.7663 5094.6760 244.1296 -113363.3380 1175.6464 0.4699 0.0000 35240.2668 -53139.9287 308.7533 -88380.1955 -52945.1549 308.3469 -12467.1233 -281.3253 456616.6812 5.2368 5.1187 SMD 1061500 -10.9973 -11.4395 1.51029 0 0 -468.795 PRESSURE: 1061500 -11726.4 90.3002 195.885 90.3002 -11116 215.727 189.111 212.405 -13249.5 GPRESSURE: 1061500 596.712 155.641 22.7775 68.9547 799.083 166.407 -2.72343 -58.7079 -1292.22 PRESSAVG: 1061500 692.3 -56.2951 26.6693 -56.2951 606.366 21.2887 28.1544 17.83 -1336.7 GPRESSAVG: 1061500 702.507 -57.4424 21.9069 -52.5563 602.252 16.7054 17.2986 23.8114 -1346.27 ENERGY: 1061500 6407.5981 12130.6317 5029.0678 265.2029 -113497.8425 1354.7611 0.8543 0.0000 35189.8206 -53119.9060 308.3113 -88309.7266 -52935.1243 309.1267 -12030.6167 34.5241 456172.6915 -12.6777 -13.8386 SMD 1061600 -10.671 -11.5434 1.3814 0 0 -459.909 PRESSURE: 1061600 -11559.5 -73.1965 257.781 -73.1965 -11989.7 -125.128 245.056 -128.142 -13458.5 GPRESSURE: 1061600 766.144 -79.7354 218.726 -15.4313 287.753 24.3125 40.4304 91.301 -1551.2 PRESSAVG: 1061600 669.424 -42.7707 83.5175 -42.7707 590.468 -125.543 72.8169 -129.327 -1334.47 GPRESSAVG: 1061600 667.449 -44.7009 79.8951 -44.6227 593.38 -123.893 88.1293 -122.108 -1334.11 ENERGY: 1061600 6444.5804 12145.1747 4995.7617 250.5440 -113357.1631 1264.0947 0.8982 0.0000 35129.6834 -53126.4261 307.7844 -88256.1095 -52938.7622 308.7355 -12335.8696 -165.7687 455006.3531 -24.8581 -24.4253 SMD 1061700 -10.7521 -11.0364 1.26226 0 0 -451.701 PRESSURE: 1061700 -11166.5 -142.672 238.648 -142.672 -11220.4 -239.762 238.608 -241.417 -12951.5 GPRESSURE: 1061700 788.304 -0.575749 201.727 -2.81131 1025.54 -52.9305 13.4493 -201.668 -898.511 PRESSAVG: 1061700 666.27 -88.4835 49.1358 -88.4835 672.874 -23.4274 46.8076 -23.7799 -1289.89 GPRESSAVG: 1061700 665.94 -80.3778 50.8549 -96.7083 677.256 -13.3312 44.6418 -15.654 -1282.22 ENERGY: 1061700 6275.9484 12090.6999 5019.3072 257.5423 -113460.2056 1277.1202 0.5899 0.0000 35310.1787 -53228.8190 309.3658 -88538.9977 -53045.8555 309.0972 -11779.4387 305.1094 455521.8281 16.4177 20.3258 SMD 1061800 -10.8775 -11.5338 1.24819 0 0 -450.793 PRESSURE: 1061800 -11392.9 27.4766 140.092 27.4766 -11413.5 28.5189 139.841 29.6675 -12736.8 GPRESSURE: 1061800 732.242 -104.321 -41.244 75.6937 646.547 113.339 26.5369 12.8291 -749.561 PRESSAVG: 1061800 600.312 -1.15373 71.74 -1.15373 645.185 23.6911 73.0286 25.2318 -1292.23 GPRESSAVG: 1061800 600.174 -14.8341 79.9332 0.385006 639.509 15.5662 63.7216 26.2349 -1290.3 ENERGY: 1061800 6346.2517 12164.4709 5018.9261 227.0343 -113577.6505 1407.3192 0.6902 0.0000 35195.9235 -53217.0346 308.3648 -88412.9581 -53030.7941 308.2768 -11847.7347 209.7426 455570.4699 -15.5768 -16.8722 SMD 1061900 -10.9473 -11.623 1.64813 0 0 -478.65 PRESSURE: 1061900 -11971.2 -88.9877 -225.207 -88.9877 -11755.3 -402.048 -227.506 -399.563 -13334.2 GPRESSURE: 1061900 517.98 -136.149 -112.489 -68.6809 378.177 -142.719 -165.345 -123.379 -1192.13 PRESSAVG: 1061900 713.92 -71.0647 1.30178 -71.0647 618.781 9.25655 -0.423363 12.6728 -1216.05 GPRESSAVG: 1061900 716.981 -67.4295 -1.64037 -63.8404 618.84 8.01968 -1.75991 1.59407 -1217.11 ENERGY: 1061900 6384.9137 12170.4968 4978.2739 232.1575 -113272.3631 1178.1211 0.3704 0.0000 35172.2582 -53155.7716 308.1575 -88328.0298 -52975.5558 308.3695 -12353.5645 -98.6563 456793.1517 38.8848 39.5719 SMD 1062000 -11.1884 -11.737 1.45266 0 0 -465.138 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1062000 -11665.8 82.5782 -151.125 82.5782 -11885.7 -218.307 -153.209 -215.776 -13277.8 GPRESSURE: 1062000 820.351 -101.959 -176.362 111.759 421.723 -168.807 65.9239 -99.7328 -1191.07 PRESSAVG: 1062000 638.134 -4.95476 -64.6255 -4.95476 489.481 17.4106 -64.5517 18.8369 -1147.42 GPRESSAVG: 1062000 638.417 -8.63673 -56.1719 -4.58118 495.696 19.237 -65.8028 17.4066 -1154.07 TIMING: 1062000 CPU: 24678.8, 0.0232202/step Wall: 24678.8, 0.0232202/step, 31.8504 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1062000 6373.2893 12136.0142 5040.0842 248.1634 -113211.7269 1222.7546 0.4380 0.0000 35039.2773 -53151.7060 306.9924 -88190.9833 -52968.5385 308.1831 -12276.4431 17.0004 455606.9276 -6.6031 -6.6520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1062000 WRITING COORDINATES TO DCD FILE AT STEP 1062000 WRITING COORDINATES TO RESTART FILE AT STEP 1062000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1062000 FINISHED WRITING RESTART VELOCITIES SMD 1062100 -10.9314 -12.0649 1.58679 0 0 -474.527 PRESSURE: 1062100 -11744.6 154.067 -226.891 154.067 -11562.3 -324.062 -235.276 -327.134 -13422.2 GPRESSURE: 1062100 548.874 98.3135 -141.051 -21.9193 688.927 -133.655 -258.173 -78.6949 -1666.88 PRESSAVG: 1062100 621.044 -98.8752 -51.5968 -98.8752 530.571 -17.0048 -54.581 -16.4165 -1225.95 GPRESSAVG: 1062100 620.096 -87.6189 -63.9539 -111.164 524.525 -18.9837 -54.0143 -16.2688 -1233.99 ENERGY: 1062100 6254.4731 12173.3165 5016.5333 266.7615 -113329.2103 1030.8967 0.4688 0.0000 35369.3794 -53217.3811 309.8845 -88586.7605 -53033.4984 308.7701 -12243.0266 -143.0261 456417.4902 -24.7769 -29.7884 SMD 1062200 -10.5647 -11.309 1.52577 0 0 -470.357 PRESSURE: 1062200 -11628.1 1.72031 -313.803 1.72031 -12316 -84.6535 -322.666 -94.7981 -13596.1 GPRESSURE: 1062200 297.702 149.808 -204.307 -6.72178 119.235 -178.921 -50.9222 -53.4488 -1546.82 PRESSAVG: 1062200 672.78 -40.8974 -74.9807 -40.8974 560.282 -117.764 -80.7576 -123.559 -1131.52 GPRESSAVG: 1062200 672.199 -35.3246 -71.0564 -41.0683 561.578 -117.335 -77.3799 -112.275 -1121.6 ENERGY: 1062200 6386.5032 12283.5515 5004.8704 242.6295 -113337.4594 1128.1337 0.9547 0.0000 35127.7795 -53163.0370 307.7678 -88290.8165 -52979.2715 308.5086 -12513.4155 -376.6284 456754.5956 33.8461 37.3923 SMD 1062300 -10.3869 -11.2724 1.47295 0 0 -466.757 PRESSURE: 1062300 -11546.8 -59.8538 -119.505 -59.8538 -11757.5 -53.2593 -117.712 -58.4659 -13119 GPRESSURE: 1062300 391.205 -204.17 -18.4597 -76.6533 284.481 31.6327 -183.619 11.7856 -1233.03 PRESSAVG: 1062300 613.468 6.45106 -68.5297 6.45106 489.956 -126.586 -73.9746 -135.573 -1265.25 GPRESSAVG: 1062300 608.29 -3.64438 -71.5159 13.5555 488.493 -134.873 -78.492 -140.865 -1261.08 ENERGY: 1062300 6333.6665 12147.5228 5036.9446 236.3733 -113220.5335 1070.5984 0.5952 0.0000 35210.0688 -53184.7638 308.4887 -88394.8326 -52999.3662 308.2379 -12141.1129 -185.7817 456322.1418 -53.9422 -54.7654 SMD 1062400 -10.9443 -11.6761 1.3288 0 0 -456.811 PRESSURE: 1062400 -11552.5 45.5705 -32.0542 45.5705 -11632.5 68.2046 -37.597 55.715 -13197.1 GPRESSURE: 1062400 572.199 52.9792 -51.5984 107.666 555.014 -65.211 -85.6508 110.054 -1013.89 PRESSAVG: 1062400 627.867 17.0466 -32.5504 17.0466 655.294 -148.92 -32.6763 -157.818 -1207.07 GPRESSAVG: 1062400 635.41 24.4946 -25.2825 23.093 652.093 -139.837 -31.4827 -148.893 -1212.08 ENERGY: 1062400 6361.0329 12058.7276 5091.9552 241.4303 -113268.7013 1172.1116 0.6933 0.0000 35022.7784 -53319.9720 306.8478 -88342.7504 -53134.4293 307.6857 -12127.3646 37.7748 456343.2880 25.3624 25.1395 SMD 1062500 -10.8166 -11.6052 1.53004 0 0 -470.862 PRESSURE: 1062500 -11859.9 230.606 187.833 230.606 -11763.8 12.9547 180.82 2.81588 -13681.8 GPRESSURE: 1062500 520.375 186.911 269.399 114.318 632.174 114.972 182.464 -38.775 -1069.23 PRESSAVG: 1062500 562.608 106.207 -41.3303 106.207 605.173 -31.4458 -47.9844 -40.2396 -1255.46 GPRESSAVG: 1062500 568.122 88.351 -48.2632 108.462 602.939 -19.6055 -38.1336 -43.1386 -1248.62 ENERGY: 1062500 6379.5212 12198.3304 5023.4638 245.6858 -113625.1723 1404.0425 1.0250 0.0000 34953.0024 -53420.1012 306.2365 -88373.1037 -53233.2888 307.0422 -12435.1753 27.7723 456622.2850 -29.2276 -25.8522 SMD 1062600 -11.0613 -11.9087 1.79686 0 0 -489.47 PRESSURE: 1062600 -11581.1 -140.461 -39.8885 -140.461 -11054.3 17.0818 -44.7502 11.9911 -13572.7 GPRESSURE: 1062600 668.507 -163.685 -69.9338 48.1216 941.083 -63.5697 -7.17141 -22.8987 -1535.97 PRESSAVG: 1062600 637.292 107.109 -109.783 107.109 748.229 69.7716 -114.827 61.6546 -1387.28 GPRESSAVG: 1062600 630.272 127.389 -99.623 98.5536 746.628 61.9592 -119.219 55.1341 -1391.82 ENERGY: 1062600 6360.4020 12061.7318 5020.7314 240.5647 -113348.6877 1158.6754 1.8403 0.0000 35214.3316 -53290.4105 308.5261 -88504.7422 -53104.5519 307.6072 -12069.3829 24.5406 456519.6253 -0.5850 -4.9725 SMD 1062700 -11.2297 -11.6702 1.92756 0 0 -498.62 PRESSURE: 1062700 -11562.3 -326.384 -52.3358 -326.384 -11648.6 -246.141 -66.8039 -248.307 -13240.5 GPRESSURE: 1062700 838.216 87.2867 35.7575 -146.472 217.725 -246.708 -109.777 -12.3657 -1026.3 PRESSAVG: 1062700 579.93 -39.5964 34.6212 -39.5964 635.945 22.0425 24.2204 18.7214 -1254.23 GPRESSAVG: 1062700 578.36 -42.5053 19.5895 -41.2305 642.523 11.5279 20.0144 28.5306 -1258.04 ENERGY: 1062700 6357.7764 12040.3558 5006.2057 246.7638 -113355.6213 1245.7333 0.9983 0.0000 35082.4932 -53375.2949 307.3710 -88457.7881 -53188.8711 307.0482 -12150.4649 9.8811 455573.3765 -12.7849 -12.3866 SMD 1062800 -10.7382 -11.6025 2.23516 0 0 -520.062 PRESSURE: 1062800 -11916.4 27.6718 133.799 27.6718 -11574.7 323.357 121.683 329.832 -13436.1 GPRESSURE: 1062800 210.49 -24.6075 223.735 157.882 408.051 129.523 141.984 43.1891 -1097.46 PRESSAVG: 1062800 599.484 11.4824 -10.4436 11.4824 648.474 176.762 -25.0272 180.605 -1238.8 GPRESSAVG: 1062800 605.588 15.2247 -12.2486 21.9802 645.663 184.263 -22.5599 166.387 -1233.6 ENERGY: 1062800 6420.2686 12306.0515 5011.3724 253.6186 -113256.0685 1025.4969 0.8639 0.0000 35021.7972 -53216.5993 306.8392 -88238.3965 -53030.7571 306.8146 -12309.0632 -159.6387 456564.3018 3.0519 5.8842 SMD 1062900 -10.9459 -11.8013 1.95319 0 0 -500.54 PRESSURE: 1062900 -11096.9 65.1997 13.1667 65.1997 -11482.7 186.04 -2.86904 187.514 -13187.7 GPRESSURE: 1062900 936.584 94.003 48.7418 51.8849 684.351 128.619 -231.972 174.527 -895.311 PRESSAVG: 1062900 559.152 56.5196 41.2342 56.5196 592.946 138.703 25.462 142.564 -1164.51 GPRESSAVG: 1062900 557.191 44.1808 54.3251 44.4838 589.693 132.32 28.6018 147.51 -1166.93 ENERGY: 1062900 6284.8611 12225.3621 5069.4665 250.7724 -113279.9042 1153.3029 1.1235 0.0000 35117.1789 -53177.8368 307.6749 -88295.0157 -52992.3684 308.1296 -11922.4357 241.8746 456209.6595 -4.1367 -6.6831 SMD 1063000 -11.284 -11.2393 1.67021 0 0 -480.948 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1063000 -11527.3 -15.9664 211.726 -15.9664 -11848.4 548.588 204.109 538.699 -13876.5 GPRESSURE: 1063000 727.455 -28.946 104.566 16.2477 212.19 368.814 -21.0795 268.248 -1711.57 PRESSAVG: 1063000 637.846 -54.7318 -15.1936 -54.7318 578.847 86.0502 -27.0216 80.7224 -1190.94 GPRESSAVG: 1063000 634.891 -51.454 -10.62 -53.4785 589.727 90.3757 -30.5649 78.8906 -1194.67 TIMING: 1063000 CPU: 24702.1, 0.023272/step Wall: 24702.1, 0.023272/step, 31.915 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1063000 6474.9762 12175.4129 5038.5938 250.5232 -113327.4570 1161.2019 1.0277 0.0000 35078.5170 -53147.2043 307.3361 -88225.7213 -52963.4509 308.0699 -12417.3865 -257.3095 455872.5889 8.5852 9.9825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1063000 WRITING COORDINATES TO DCD FILE AT STEP 1063000 WRITING COORDINATES TO RESTART FILE AT STEP 1063000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1063000 FINISHED WRITING RESTART VELOCITIES SMD 1063100 -11.1031 -11.2585 1.77996 0 0 -488.643 PRESSURE: 1063100 -10998.7 -91.7716 161.251 -91.7716 -11099.2 40.2098 153.487 21.3406 -13070.2 GPRESSURE: 1063100 1044.31 44.0675 -58.7235 56.5482 933.109 -73.2079 -37.3084 -94.6338 -981.117 PRESSAVG: 1063100 709.93 -75.2181 35.9294 -75.2181 520.308 166.359 28.3559 150.695 -1263.69 GPRESSAVG: 1063100 710.519 -59.0972 25.5356 -78.6831 522.389 168.575 37.4659 150.323 -1262.92 ENERGY: 1063100 6321.3999 12264.8927 5040.2454 246.4016 -113213.2417 1278.8814 1.5852 0.0000 34894.5311 -53165.3042 305.7242 -88059.8354 -52977.5603 308.7732 -11722.7078 332.0999 455555.0450 -11.1512 -10.0054 SMD 1063200 -10.9499 -11.7567 1.75712 0 0 -487.125 PRESSURE: 1063200 -11508.5 -321.827 428.94 -321.827 -11674.6 214.634 409.472 203.677 -13001.7 GPRESSURE: 1063200 741.863 -97.5159 273.196 -226.524 722.502 190.127 230.32 194.649 -952.509 PRESSAVG: 1063200 560.177 -3.48917 77.9654 -3.48917 480.81 207.397 64.365 192.366 -1019.15 GPRESSAVG: 1063200 561.177 -18.9435 75.7127 10.7791 470.888 202.905 55.1174 185.37 -1017.33 ENERGY: 1063200 6357.9723 12198.4189 5059.2209 243.8431 -113287.2795 1261.4728 1.5615 0.0000 34991.4010 -53173.3892 306.5729 -88164.7902 -52987.5445 308.0874 -12061.6108 170.6186 456281.3940 7.2779 4.9110 SMD 1063300 -10.6664 -11.6248 1.8384 0 0 -492.842 PRESSURE: 1063300 -12139 -77.1797 326.663 -77.1797 -11597.4 194.893 306.661 195.438 -13669 GPRESSURE: 1063300 261.51 11.2683 83.8566 98.3433 443.71 267.859 169.422 194.028 -1479.65 PRESSAVG: 1063300 604.75 10.3552 -19.5354 10.3552 582.791 105.52 -38.6985 98.8979 -1149.01 GPRESSAVG: 1063300 602.671 13.9351 -16.6342 -3.03646 576.47 106.466 -40.0504 109.464 -1150.43 ENERGY: 1063300 6440.0188 12212.9107 5076.0793 256.6198 -113498.9197 1316.8206 1.7281 0.0000 35003.8312 -53190.9111 306.6818 -88194.7423 -53015.2334 307.9793 -12468.4687 -258.1429 455915.0162 12.8424 9.5691 SMD 1063400 -10.918 -11.7682 1.69494 0 0 -482.944 PRESSURE: 1063400 -11506.1 122.969 -43.4957 122.969 -11920.1 457.652 -61.6314 451.491 -13106.3 GPRESSURE: 1063400 608.807 341.729 -55.5419 245.378 165.863 417.125 -48.4511 315.738 -1226.23 PRESSAVG: 1063400 612.365 19.2827 24.1371 19.2827 569.105 109.733 5.42086 105.806 -1122.62 GPRESSAVG: 1063400 612.708 15.5331 37.1416 36.0438 582.996 94.6205 2.68069 118.757 -1120.28 ENERGY: 1063400 6374.7695 12176.3057 5049.9335 239.1368 -113365.2046 1163.8184 1.6537 0.0000 35124.5537 -53235.0335 307.7395 -88359.5872 -53044.7316 308.1322 -12177.4871 -150.5196 456953.9751 19.6178 25.1422 SMD 1063500 -10.6753 -11.8522 1.81118 0 0 -491.09 PRESSURE: 1063500 -11178.8 -219.799 -55.6324 -219.799 -11202.7 486.381 -86.2285 481.002 -12943.8 GPRESSURE: 1063500 889.793 -127.876 -268.783 -34.4022 820.205 273.164 -57.2669 333.222 -955.463 PRESSAVG: 1063500 728.508 62.098 -39.3166 62.098 483.82 101.956 -60.5007 95.4711 -1153 GPRESSAVG: 1063500 723.709 74.5176 -47.7224 54.3488 483.842 123.571 -62.7007 78.2346 -1157.23 ENERGY: 1063500 6341.0090 12124.2476 5026.6258 236.2241 -113553.0381 1343.3781 2.8688 0.0000 35376.3294 -53102.3554 309.9454 -88478.6848 -52911.8926 308.7339 -11775.0615 251.5114 455076.5192 19.7757 16.7740 SMD 1063600 -10.5887 -11.7551 1.60733 0 0 -476.996 PRESSURE: 1063600 -11709.4 -270.744 -221.317 -270.744 -11767.1 477.745 -246.273 483.399 -12979.7 GPRESSURE: 1063600 557.794 -96.3263 -132.163 65.858 631.768 155.14 -209.721 268.734 -677.468 PRESSAVG: 1063600 664.507 111.774 27.4084 111.774 545.88 169.768 0.905804 171.153 -1221.07 GPRESSAVG: 1063600 668.35 108.305 24.511 112.755 545.675 156.127 -2.00815 174.798 -1209.12 ENERGY: 1063600 6352.5100 12207.7190 5090.3857 264.7963 -113328.0565 1255.9796 1.6891 0.0000 35127.6368 -53027.3400 307.7665 -88154.9768 -52840.1800 308.6813 -12152.0863 170.6979 454375.5739 -3.5596 1.6364 SMD 1063700 -10.6751 -11.7158 1.62991 0 0 -478.635 PRESSURE: 1063700 -11617.6 -234.416 -325.907 -234.416 -12092.4 139.872 -351.852 142.784 -13423.1 GPRESSURE: 1063700 632.74 -122.862 -219.566 -205.334 376.362 97.6112 -217.507 44.759 -1217.68 PRESSAVG: 1063700 721.724 26.2933 -90.5378 26.2933 473.074 199.639 -112.973 204.106 -1194.95 GPRESSAVG: 1063700 721.404 27.5178 -90.7421 14.9326 478.567 216.879 -95.6041 195.297 -1202.36 ENERGY: 1063700 6314.9084 12200.7483 5106.9922 252.3066 -113520.4509 1228.0542 1.8515 0.0000 35333.7397 -53081.8500 309.5723 -88415.5897 -52900.6286 308.7099 -12377.7210 -69.5274 454963.7199 -0.0495 -0.7980 SMD 1063800 -10.6649 -11.9151 1.53706 0 0 -472.253 PRESSURE: 1063800 -11233.2 26.9717 67.7775 26.9717 -12319.1 -14.9945 44.1015 -22.4224 -13721.5 GPRESSURE: 1063800 879.636 12.2246 65.8488 -110.572 353.353 -39.4233 51.6101 16.9471 -1462.18 PRESSAVG: 1063800 718.422 28.0409 -52.5054 28.0409 481.325 144.83 -80.2732 142.849 -1185.9 GPRESSAVG: 1063800 722.001 18.8823 -46.6746 42.2591 468.271 136.947 -95.2356 145.531 -1190.01 ENERGY: 1063800 6402.3315 12156.5430 5057.5668 256.1556 -113160.9946 1132.4040 2.4416 0.0000 35095.6847 -53057.8674 307.4866 -88153.5521 -52876.3490 308.5234 -12424.6124 -76.3979 455960.4871 4.6172 0.0884 SMD 1063900 -10.8682 -11.89 1.96233 0 0 -501.87 PRESSURE: 1063900 -11300.5 103.891 -492.411 103.891 -11732.7 -133.542 -509.93 -136.276 -13683.7 GPRESSURE: 1063900 905.799 159.333 -321.599 40.4419 710.385 -177.96 -376.626 72.6932 -1331.2 PRESSAVG: 1063900 641.063 58.196 -160.574 58.196 587.058 60.4467 -182.225 53.5291 -1239.18 GPRESSAVG: 1063900 633.038 62.8906 -160.393 53.8313 591.338 60.6666 -171.815 59.7785 -1236.74 ENERGY: 1063900 6296.9697 12170.8657 5067.0599 250.5536 -113329.3644 1192.2007 1.3553 0.0000 35309.2299 -53041.1296 309.3575 -88350.3595 -52854.6809 308.5585 -12238.9552 94.9956 455170.9728 -3.6870 -4.1201 SMD 1064000 -10.6007 -11.7767 1.58602 0 0 -475.793 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1064000 -11415.8 2.67901 -261.2 2.67901 -12207.4 -15.7747 -287.377 -12.0629 -13884.6 GPRESSURE: 1064000 686.125 -146.564 -233.456 40.03 252.398 73.7052 -287.108 -55.5417 -1450.48 PRESSAVG: 1064000 692.717 100.273 -62.3527 100.273 595.229 30.2353 -85.0983 26.1362 -1257.71 GPRESSAVG: 1064000 687.994 100.562 -62.1484 98.3433 593.794 30.2096 -87.5563 29.4505 -1250.04 TIMING: 1064000 CPU: 24725.4, 0.0233033/step Wall: 24725.4, 0.0233033/step, 31.9514 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1064000 6367.2357 12154.0052 5057.9176 249.5771 -113196.7221 1164.4207 2.0797 0.0000 35157.5953 -53043.8908 308.0290 -88201.4861 -52851.1206 308.4843 -12502.5983 -170.6512 455832.5483 10.0781 10.5820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1064000 WRITING COORDINATES TO DCD FILE AT STEP 1064000 WRITING COORDINATES TO RESTART FILE AT STEP 1064000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1064000 FINISHED WRITING RESTART VELOCITIES SMD 1064100 -10.8114 -11.5664 1.53511 0 0 -472.326 PRESSURE: 1064100 -11707.7 -128.747 -2.04461 -128.747 -12027.9 -43.2883 -27.6112 -40.2552 -13583.9 GPRESSURE: 1064100 362.756 61.3002 -73.5328 149.406 205.676 -168.221 -156.65 40.204 -1258.26 PRESSAVG: 1064100 659.969 18.5764 -4.00195 18.5764 546.827 -14.5241 -26.705 -9.55253 -1164.52 GPRESSAVG: 1064100 663.901 22.1851 0.384772 26.9819 546.65 -20.2149 -29.2058 -8.61628 -1175.51 ENERGY: 1064100 6367.9618 12182.0386 5060.0976 245.1865 -113159.9575 1013.4843 1.4911 0.0000 35253.7041 -53035.9935 308.8710 -88289.6977 -52854.7054 308.7377 -12439.8403 -229.9428 456126.9482 14.0929 11.6807 SMD 1064200 -10.7894 -11.5851 1.33454 0 0 -458.46 PRESSURE: 1064200 -11216.7 193.721 238.501 193.721 -11682.1 52.7471 219.656 45.3096 -12824.4 GPRESSURE: 1064200 667.856 213.13 27.5762 138.615 705.445 36.8874 0.513699 -31.276 -909.438 PRESSAVG: 1064200 596.71 24.5164 35.4649 24.5164 633.521 102.031 10.333 102.062 -1162.74 GPRESSAVG: 1064200 598.67 35.73 25.2171 19.4685 632.223 114.85 5.33121 90.9421 -1150.84 ENERGY: 1064200 6328.2962 12114.6604 5050.1266 253.0428 -113428.5981 1329.0107 1.6912 0.0000 35238.9344 -53112.8357 308.7416 -88351.7701 -52921.2560 309.1693 -11907.7040 154.6208 455551.4157 22.4954 26.6848 LDB: ============= START OF LOAD BALANCING ============== 24774.5 LDB: ============== END OF LOAD BALANCING =============== 24774.5 SMD 1064300 -10.7572 -11.8348 1.22136 0 0 -450.666 PRESSURE: 1064300 -11485.4 -65.2954 -43.3675 -65.2954 -12067.2 233.431 -58.3518 216.529 -12980.8 GPRESSURE: 1064300 573.544 91.9454 10.3918 58.8873 383.951 84.7767 -59.1979 59.5995 -1015.81 PRESSAVG: 1064300 630.754 27.0556 -10.6125 27.0556 521.679 89.1661 -29.7445 74.9862 -1166.6 GPRESSAVG: 1064300 638.414 18.0516 -3.91628 17.9918 524.28 79.2702 -25.6113 81.0735 -1177.36 ENERGY: 1064300 6391.8410 12089.5177 5118.0394 232.6136 -113574.7872 1347.8888 1.9441 0.0000 35358.8212 -53034.1214 309.7920 -88392.9426 -52852.8593 308.9632 -12177.7890 -19.4394 456074.6525 -4.7230 -4.8893 LDB: ============= START OF LOAD BALANCING ============== 24776.8 LDB: TIME 24776.8 LOAD: AVG 1.54751 MAX 1.58928 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26289 LDB: TIME 24776.8 LOAD: AVG 1.54751 MAX 1.58928 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26289 LDB: ============== END OF LOAD BALANCING =============== 24776.8 SMD 1064400 -10.8748 -12.0868 1.42149 0 0 -464.64 PRESSURE: 1064400 -11275.4 -215.41 -185.248 -215.41 -12006.3 298.034 -196.699 274.735 -13268.6 GPRESSURE: 1064400 978.236 -21.6719 66.9799 -68.9045 422.35 335.88 -158.774 249.878 -1272.7 PRESSAVG: 1064400 736.268 65.3071 -15.5889 65.3071 461.458 102.626 -26.0472 83.6383 -1228.33 GPRESSAVG: 1064400 729.518 56.184 -21.1147 70.9314 458.269 103.342 -26.1144 80.9565 -1224.65 ENERGY: 1064400 6361.9846 12278.9188 5067.2890 251.0642 -113491.1754 1339.7339 3.2465 0.0000 35159.3251 -53029.6133 308.0441 -88188.9384 -52851.5080 309.1528 -12183.4720 42.6289 456462.0468 -10.2028 -12.2879 SMD 1064500 -10.9791 -12.0672 1.40439 0 0 -463.521 PRESSURE: 1064500 -11904.3 -133.566 391.443 -133.566 -11862.2 36.9075 375 27.1684 -13378.3 GPRESSURE: 1064500 158.621 -16.2671 387.002 49.3627 410.312 -12.6075 402.838 -1.07878 -1502.84 PRESSAVG: 1064500 573.304 75.9259 -3.8029 75.9259 504.332 120.301 -17.6996 106.366 -1110.1 GPRESSAVG: 1064500 566.395 71.3521 -1.02042 79.2368 511.203 108.472 -23.9176 102.677 -1113.22 ENERGY: 1064500 6324.4832 12273.0056 5081.2039 249.6394 -113353.1635 1154.1232 2.1998 0.0000 35255.2390 -53013.2693 308.8845 -88268.5083 -52823.1096 309.1736 -12381.6208 -311.3024 457108.2537 -10.8201 -11.8740 SMD 1064600 -10.9621 -11.9289 1.16927 0 0 -447.255 PRESSURE: 1064600 -11544.9 134.298 -250.152 134.298 -11756.2 187.666 -261.532 185.142 -13584.3 GPRESSURE: 1064600 836.899 140.787 -37.9393 48.1482 416.385 -74.3295 -124.111 13.1916 -1419.4 PRESSAVG: 1064600 640.184 -58.2998 -52.7405 -58.2998 576.312 194.278 -68.2257 187.92 -1160.08 GPRESSAVG: 1064600 647.634 -59.2805 -55.9668 -64.1511 575.723 202.557 -65.1519 186.976 -1156.3 ENERGY: 1064600 6402.3082 12191.5196 5020.5946 233.2883 -113550.6905 1485.1539 0.9060 0.0000 35127.5877 -53089.3320 307.7661 -88216.9198 -52906.9608 308.9263 -12295.1200 -55.3717 456859.2095 18.8040 22.3512 SMD 1064700 -11.0734 -11.5886 1.47386 0 0 -468.487 PRESSURE: 1064700 -11292.7 33.8701 -428.273 33.8701 -11962.1 169.553 -442.92 168.869 -13721.9 GPRESSURE: 1064700 853.331 -63.6079 -113.159 -106.301 557.655 70.7795 -166.605 -62.5061 -1268.44 PRESSAVG: 1064700 753.799 -49.0314 -98.807 -49.0314 473.591 168.615 -112.025 165.817 -1283.79 GPRESSAVG: 1064700 759.682 -47.446 -93.1474 -42.4402 473.128 168.476 -107.203 170.197 -1278.83 ENERGY: 1064700 6393.6067 12234.6482 5092.9540 233.3507 -113684.3864 1422.2595 0.9769 0.0000 35310.1283 -52996.4621 309.3654 -88306.5904 -52814.8250 309.1107 -12325.5868 47.5161 455952.6841 -18.8010 -15.3408 SMD 1064800 -11.2429 -11.8936 1.6375 0 0 -479.926 PRESSURE: 1064800 -10949.1 22.1983 -211.777 22.1983 -11740.5 275.961 -227.197 276.645 -12252.7 GPRESSURE: 1064800 989.419 -45.0108 -145.738 -122.611 620.21 214.188 -9.85964 196.019 -216.472 PRESSAVG: 1064800 734.162 41.3605 -85.6897 41.3605 454.988 175.631 -101.477 175.341 -1212.42 GPRESSAVG: 1064800 722.414 46.7384 -88.9615 38.2848 457.729 182.678 -108.294 174.195 -1212.04 ENERGY: 1064800 6415.4530 12211.2146 5079.2573 248.5916 -113802.3197 1598.7420 1.1559 0.0000 35274.9795 -52972.9258 309.0574 -88247.9053 -52801.4415 310.4069 -11647.4262 464.3858 455251.2101 -7.7554 -10.6307 SMD 1064900 -11.2858 -11.5225 1.45118 0 0 -467.05 PRESSURE: 1064900 -11645.9 160.743 -42.974 160.743 -11817.9 313.605 -60.9242 311.549 -13231.7 GPRESSURE: 1064900 201.453 -29.6712 -19.7262 -10.0858 469.712 130.907 -52.4421 203.366 -1220.47 PRESSAVG: 1064900 674.013 62.4151 -90.0204 62.4151 463.766 167.801 -105.06 166.802 -1088.03 GPRESSAVG: 1064900 682.612 59.2537 -87.9391 68.9627 462.686 164.33 -94.079 169.099 -1097.73 ENERGY: 1064900 6389.3110 12080.4240 5113.2918 264.5155 -113156.5216 1109.4629 1.5222 0.0000 35135.6268 -53062.3675 307.8365 -88197.9943 -52872.4007 308.6486 -12231.8112 -183.1010 456641.1836 16.5832 15.8554 SMD 1065000 -11.4407 -11.345 1.71913 0 0 -485.737 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1065000 -11279.3 76.2904 -66.3672 76.2904 -11886.5 -27.4058 -79.7778 -30.1194 -12695.3 GPRESSURE: 1065000 869.9 17.4367 -71.2665 158.007 706.939 -64.3026 -168.595 -5.70052 -478.553 PRESSAVG: 1065000 662.614 -32.651 -22.5767 -32.651 403.465 170.879 -35.5746 167.351 -1092.17 GPRESSAVG: 1065000 655.32 -26.4748 -20.4503 -34.3154 410.6 163.972 -42.8484 165.817 -1084.17 TIMING: 1065000 CPU: 24748.7, 0.0232925/step Wall: 24748.7, 0.0232925/step, 31.9302 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1065000 6349.2762 12186.8063 5100.3631 243.1449 -113618.7014 1468.1869 1.1898 0.0000 35195.1158 -53074.6184 308.3577 -88269.7341 -52889.7973 308.3599 -11953.7174 366.0955 456372.2119 -8.6975 -6.0828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1065000 WRITING COORDINATES TO DCD FILE AT STEP 1065000 WRITING COORDINATES TO RESTART FILE AT STEP 1065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1065000 FINISHED WRITING RESTART VELOCITIES SMD 1065100 -11.4884 -11.8276 1.66306 0 0 -481.91 PRESSURE: 1065100 -10991 183.418 121.183 183.418 -11452.9 400.725 122.862 398.714 -13849.4 GPRESSURE: 1065100 946.608 151.437 -83.1185 97.4453 713.332 345.803 -107.471 273.991 -1482.72 PRESSAVG: 1065100 713.785 126.971 31.1628 126.971 494.622 112.421 26.8995 112.789 -1211.11 GPRESSAVG: 1065100 718.908 132.334 29.739 117.376 479.364 117.43 17.4274 113.385 -1210.59 ENERGY: 1065100 6481.4386 12171.0277 5076.3603 242.2906 -113604.0752 1472.5080 1.1115 0.0000 35074.5395 -53084.7990 307.3013 -88159.3385 -52899.9896 308.2907 -12097.7580 59.0745 456229.0343 -0.9008 -4.1047 SMD 1065200 -10.6679 -11.8421 1.86211 0 0 -495.81 PRESSURE: 1065200 -11724.2 584.183 -39.3695 584.183 -12297.4 148.865 -42.0951 142.95 -13303.2 GPRESSURE: 1065200 477.822 231.028 -51.3432 227.385 137.917 13.8169 112.156 38.376 -1052.89 PRESSAVG: 1065200 660.514 116.219 -84.5084 116.219 479.456 317.728 -85.159 314.427 -1216.51 GPRESSAVG: 1065200 651.824 107.671 -83.8392 119.945 490.788 315.631 -80.6981 319.234 -1221.12 ENERGY: 1065200 6455.3627 12187.1556 5055.7387 259.0448 -113282.7187 1168.0596 1.8856 0.0000 35113.7265 -53041.7454 307.6446 -88155.4718 -52863.5939 308.8285 -12441.5966 -145.7176 457139.4770 -25.5148 -26.1703 SMD 1065300 -11.1564 -11.746 1.73931 0 0 -487.347 PRESSURE: 1065300 -11635.2 84.0765 31.6924 84.0765 -12452.4 45.4912 11.7576 46.8825 -13354 GPRESSURE: 1065300 458.317 -67.0223 107.297 218.801 43.2514 -34.8952 91.9215 -41.1886 -1168.79 PRESSAVG: 1065300 587.194 28.6357 -49.855 28.6357 505.205 178.489 -63.215 178.074 -1063 GPRESSAVG: 1065300 592.701 24.221 -58.2458 29.4137 502.749 182.776 -54.3869 171.024 -1060.54 ENERGY: 1065300 6519.6373 12149.2300 5036.7321 248.4191 -113410.6865 1188.2970 1.8863 0.0000 35206.5867 -53059.8980 308.4582 -88266.4847 -52875.2012 309.0892 -12480.5269 -222.4071 456067.7762 9.7989 11.6372 SMD 1065400 -10.8069 -11.7698 1.91026 0 0 -499.294 PRESSURE: 1065400 -11224.4 -22.8371 -62.1312 -22.8371 -12089.2 -80.6198 -88.1223 -74.5725 -13378 GPRESSURE: 1065400 765.832 -126.063 28.0187 8.89339 333.696 -156.794 135.71 -22.0745 -1309.96 PRESSAVG: 1065400 553.972 78.534 -25.4584 78.534 520.767 108.4 -48.9307 116.62 -1104.45 GPRESSAVG: 1065400 557.818 79.4113 -27.533 79.835 525.562 100.649 -45.1976 116.05 -1109.02 ENERGY: 1065400 6365.6882 12256.1628 5065.6686 252.3936 -113590.9715 1403.7846 2.4844 0.0000 35131.0532 -53113.7361 307.7964 -88244.7893 -52926.1522 308.8595 -12230.5153 -70.1450 455781.6585 -9.9023 -8.5453 SMD 1065500 -11.0703 -11.6874 1.1091 0 0 -443.7 PRESSURE: 1065500 -11751.6 134.333 -178.304 134.333 -11627 533.207 -212.885 541.743 -13159.2 GPRESSURE: 1065500 566.736 158.137 -46.3643 88.6876 945.589 337.885 9.53024 228.625 -984.551 PRESSAVG: 1065500 483.839 109.43 -67.9667 109.43 553.471 174.67 -96.4959 180.108 -1082.13 GPRESSAVG: 1065500 481.09 108.453 -67.9336 109.276 547.294 176.379 -104.755 177.907 -1079.74 ENERGY: 1065500 6409.7923 12236.0335 5027.0895 232.3621 -113351.4989 1322.0014 3.6687 0.0000 35092.5296 -53028.0217 307.4589 -88120.5513 -52840.7718 308.8812 -12179.2740 175.9245 455779.1183 -14.9388 -17.1191 SMD 1065600 -10.946 -11.6851 1.36589 0 0 -461.611 PRESSURE: 1065600 -11166.2 -202.764 -101.017 -202.764 -11664.8 254.249 -138.85 250.788 -13224.9 GPRESSURE: 1065600 883.676 -75.5083 -68.2034 0.156677 749.554 82.8148 -71.8773 69.4608 -1351.86 PRESSAVG: 1065600 592.93 101.273 -97.2512 101.273 622.815 81.815 -132.61 85.1264 -1160.9 GPRESSAVG: 1065600 594.246 99.3497 -90.7844 102.957 611.986 87.4549 -142.514 90.6509 -1161.12 ENERGY: 1065600 6443.6205 12295.3397 5018.5672 233.2211 -113388.3172 1280.3086 3.6190 0.0000 35094.4251 -53019.2159 307.4755 -88113.6410 -52842.2499 309.0115 -12018.6321 93.7890 456036.2903 18.2826 15.0370 SMD 1065700 -10.822 -11.6082 1.5267 0 0 -472.853 PRESSURE: 1065700 -11665.6 -234.999 -202.966 -234.999 -11497.5 142.369 -229.859 127.3 -13261.6 GPRESSURE: 1065700 339.753 -212.812 -119.599 119.594 516.239 149.654 -21.5014 161.434 -1404.17 PRESSAVG: 1065700 548.82 79.7594 -94.6307 79.7594 587.076 176.353 -124.045 163.794 -1106.65 GPRESSAVG: 1065700 545.407 83.6975 -91.3017 66.1267 587.904 182.043 -120.507 166.388 -1105.27 ENERGY: 1065700 6355.5230 12219.0982 5053.6854 252.4276 -113313.9185 1212.4248 2.5848 0.0000 35210.6856 -53007.4892 308.4941 -88218.1748 -52823.5117 310.0281 -12141.5718 -182.7278 455434.6483 9.7484 9.3472 SMD 1065800 -11.2706 -11.5616 1.59668 0 0 -477.785 PRESSURE: 1065800 -11348.7 -41.0159 -410.091 -41.0159 -11532.7 576.372 -444.486 564.117 -13552.2 GPRESSURE: 1065800 885.233 66.0254 -479.326 188.772 418.259 439.593 -249.177 388.415 -1453.96 PRESSAVG: 1065800 572.957 96.1276 -149.472 96.1276 574.228 146.581 -180.293 131.377 -1086.14 GPRESSAVG: 1065800 575.21 100.508 -147.133 102.009 583.003 150.44 -173.268 125.377 -1090.69 ENERGY: 1065800 6448.9244 12297.2584 5120.9091 247.1192 -113285.3119 1129.4542 3.3535 0.0000 35094.6318 -52943.6612 307.4773 -88038.2930 -52761.5844 309.1147 -12144.5240 -50.1557 456011.4511 20.3479 22.5092 SMD 1065900 -11.3798 -11.3609 1.60667 0 0 -478.549 PRESSURE: 1065900 -11707.9 -390.736 -102.483 -390.736 -11846.9 -90.1567 -133.75 -98.1221 -12928.1 GPRESSURE: 1065900 761.925 -72.9461 32.6376 -154.951 368.571 -13.8401 -56.9249 137.573 -945.426 PRESSAVG: 1065900 547.27 128.025 -101.794 128.025 508.605 193.76 -138.077 186.34 -1094.33 GPRESSAVG: 1065900 551.991 127.887 -103.961 119.516 504.781 191.337 -137.251 181.746 -1092.24 ENERGY: 1065900 6348.1216 12297.3903 5055.7663 247.3193 -113249.7569 1135.3233 3.0095 0.0000 35207.2244 -52955.6022 308.4638 -88162.8266 -52770.3680 309.6108 -12160.9815 61.6899 455812.8788 -12.8200 -11.8221 SMD 1066000 -10.8219 -11.4659 1.88433 0 0 -497.91 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1066000 -11217.5 31.4901 -63.8326 31.4901 -11651.3 -135.055 -92.5993 -151.845 -12832.2 GPRESSURE: 1066000 985.017 125.072 -111.847 -29.296 744.459 -16.1442 -99.4153 41.2612 -946.302 PRESSAVG: 1066000 661.628 12.2154 -178.778 12.2154 508.789 54.7133 -206.394 38.7492 -1127.72 GPRESSAVG: 1066000 658.042 7.66401 -172.719 19.7241 504.178 44.4666 -211.843 56.3093 -1126.36 TIMING: 1066000 CPU: 24772, 0.0233221/step Wall: 24772, 0.0233221/step, 31.9643 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1066000 6326.9162 12215.5628 5021.6650 252.1418 -113413.8172 1298.4616 3.7987 0.0000 35391.6467 -52903.6245 310.0796 -88295.2711 -52717.1382 309.4908 -11900.3500 261.0578 455638.1518 14.2334 11.9546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1066000 WRITING COORDINATES TO DCD FILE AT STEP 1066000 WRITING COORDINATES TO RESTART FILE AT STEP 1066000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1066000 FINISHED WRITING RESTART VELOCITIES SMD 1066100 -10.6071 -11.5423 1.61992 0 0 -479.608 PRESSURE: 1066100 -11647.2 26.2659 -115.209 26.2659 -11825.8 -161.773 -141.662 -186.285 -13445.2 GPRESSURE: 1066100 478.009 -49.5995 -243.568 -128.89 583.184 70.5029 -362.898 40.7503 -1402.1 PRESSAVG: 1066100 548.565 30.6395 -48.6926 30.6395 522.244 102.93 -75.093 81.176 -1119.75 GPRESSAVG: 1066100 536.912 25.2919 -48.9516 26.723 538.07 100.37 -73.5386 83.0098 -1119.46 ENERGY: 1066100 6340.9366 12283.2187 5083.3457 250.1056 -113165.8145 1082.1044 5.4756 0.0000 35126.8278 -52993.8000 307.7594 -88120.6278 -52808.0141 309.2104 -12306.0625 -113.6358 456407.9235 -16.3139 -14.8252 SMD 1066200 -10.8823 -11.3995 1.54487 0 0 -474.463 PRESSURE: 1066200 -10911 290.897 -113.652 290.897 -11904.6 159.438 -132.378 139.041 -13024.6 GPRESSURE: 1066200 1077.98 138.236 -132.579 -10.9279 512.905 121.841 -83.3082 244.658 -781.782 PRESSAVG: 1066200 652.079 8.93091 -44.4733 8.93091 425.65 3.66006 -67.4021 -16.0344 -1076.16 GPRESSAVG: 1066200 656.161 14.9844 -46.1297 11.9369 420.338 1.20993 -75.5466 -21.2568 -1077.77 ENERGY: 1066200 6314.4373 12261.4736 5077.2484 244.4431 -113387.3760 1225.1141 4.4455 0.0000 35278.6808 -52981.5332 309.0899 -88260.2140 -52792.4549 308.8112 -11946.7557 269.6999 455484.1001 0.5244 -0.4249 SMD 1066300 -10.577 -11.5977 1.35657 0 0 -461.45 PRESSURE: 1066300 -11668.3 -253.331 -236.33 -253.331 -11819 -30.9799 -259.318 -50.8298 -13351.1 GPRESSURE: 1066300 370.053 -57.2671 -451.646 -95.9108 429.254 -3.20386 -281.462 108.222 -1123.32 PRESSAVG: 1066300 721.468 62.9823 -50.0265 62.9823 407.346 0.512061 -67.2702 -21.3141 -1138.19 GPRESSAVG: 1066300 721.163 66.9615 -54.9869 61.38 403.927 9.35488 -56.315 -25.5379 -1137.41 ENERGY: 1066300 6399.8241 12178.0294 5066.6945 252.6596 -113045.5155 1086.5557 3.6523 0.0000 35163.3678 -52894.7322 308.0796 -88058.0999 -52708.6896 308.4953 -12279.4353 -108.0029 456177.4240 -3.1263 -4.1080 SMD 1066400 -10.7628 -11.8134 1.28709 0 0 -456.692 PRESSURE: 1066400 -11547.8 175.065 -144.856 175.065 -11209.9 -141.483 -165.432 -166.481 -13262.8 GPRESSURE: 1066400 413.114 -3.99012 -243.63 98.1975 736.544 -109.536 -118.973 -118.732 -1076.05 PRESSAVG: 1066400 650.664 -14.9589 -69.0063 -14.9589 451.464 61.2472 -96.1698 39.6235 -1162.18 GPRESSAVG: 1066400 651.278 -15.3136 -72.118 -9.55138 448.809 66.5773 -90.4602 32.7177 -1164.07 ENERGY: 1066400 6406.3989 12256.8014 5140.8009 241.9116 -113232.0540 998.4291 3.3096 0.0000 35192.4993 -52991.9032 308.3348 -88184.4026 -52806.4357 308.5869 -12006.8518 24.5367 456707.3364 -20.0185 -21.3288 SMD 1066500 -10.8819 -11.4845 1.66145 0 0 -482.771 PRESSURE: 1066500 -11344 -77.0103 -106.961 -77.0103 -11663.2 135.591 -129.529 120.161 -14103.8 GPRESSURE: 1066500 585.405 -12.2336 -97.0607 -139.261 444.695 185.669 -35.9977 96.0466 -1656.6 PRESSAVG: 1066500 781.266 -79.9907 -58.1715 -79.9907 388.765 18.0353 -79.8336 -2.42307 -1198.13 GPRESSAVG: 1066500 789.647 -90.9797 -54.4249 -81.1451 386.107 14.4539 -76.7163 7.30051 -1191.19 ENERGY: 1066500 6339.5101 12306.0531 5067.3677 235.1254 -113331.1236 1188.7210 3.3266 0.0000 35314.0631 -52876.9565 309.3999 -88191.0196 -52692.9334 309.2809 -12370.3049 -208.8344 455596.6421 -9.3647 -5.1448 SMD 1066600 -10.7907 -11.8083 1.53592 0 0 -474.119 PRESSURE: 1066600 -11401 -327.172 584.547 -327.172 -11883.4 679.005 564.056 669.453 -13915.2 GPRESSURE: 1066600 430.538 32.1435 279.053 -41.1269 -3.46271 474.484 364.975 366.701 -1490.98 PRESSAVG: 1066600 817.595 95.9561 33.7118 95.9561 411.448 80.9595 10.4404 71.4927 -1278.76 GPRESSAVG: 1066600 821.382 105.43 39.3123 97.5157 416.719 79.3284 0.59733 71.3298 -1283.09 ENERGY: 1066600 6481.2420 12292.9249 5027.8851 241.6241 -112883.4801 796.7236 2.7494 0.0000 35198.7328 -52841.5981 308.3894 -88040.3309 -52658.9157 308.8927 -12399.8832 -354.6338 457016.1068 -16.5709 -14.9952 SMD 1066700 -11.2409 -11.8343 1.59862 0 0 -478.545 PRESSURE: 1066700 -11545.4 180.082 26.3115 180.082 -12058 412.409 2.38862 406.597 -13683.6 GPRESSURE: 1066700 723.519 246.493 -67.4612 116.13 87.0768 201.987 -160.805 258.423 -1529.94 PRESSAVG: 1066700 937.378 -37.4064 102.742 -37.4064 323.123 153.859 78.9512 145.143 -1084.25 GPRESSAVG: 1066700 927.222 -45.5304 95.2026 -28.9834 328.383 151.093 84.3753 138.029 -1085.25 ENERGY: 1066700 6421.4443 12157.9533 5061.2417 275.3175 -113297.3498 1198.1033 3.4959 0.0000 35293.0002 -52886.7935 309.2153 -88179.7937 -52698.0003 309.0320 -12428.9873 -239.7829 456741.8090 58.7496 56.7846 SMD 1066800 -11.217 -11.9772 1.71796 0 0 -486.906 PRESSURE: 1066800 -11416.4 139.511 -42.1551 139.511 -11589.6 360.168 -65.718 360.131 -12706.3 GPRESSURE: 1066800 528.164 61.8009 205.622 -184.851 758.771 58.649 68.6402 89.6307 -700.921 PRESSAVG: 1066800 737.942 69.3923 139.098 69.3923 379.675 135.935 117.891 134.102 -1152.13 GPRESSAVG: 1066800 740.242 77.6143 148.745 66.2659 377.29 131.378 116.817 133.33 -1151.47 ENERGY: 1066800 6409.5035 12288.1998 5043.7164 237.9524 -113421.4316 1282.9981 1.7296 0.0000 35291.7668 -52865.5650 309.2045 -88157.3317 -52678.7536 309.6874 -11904.0876 195.3378 457237.9640 -11.5053 -11.3110 SMD 1066900 -10.6547 -11.685 1.73447 0 0 -488.122 PRESSURE: 1066900 -11550.3 -91.051 -103.464 -91.051 -11887.5 131.712 -133.879 139.113 -13596 GPRESSURE: 1066900 337.544 -152.111 -14.0514 -31.0368 316.265 -72.9711 -44.3227 99.7951 -1379.14 PRESSAVG: 1066900 734.544 -56.5599 89.3776 -56.5599 422.179 170.899 62.5871 174.865 -1178.42 GPRESSAVG: 1066900 739.862 -61.3426 80.4176 -51.9443 424.547 180.357 60.476 189.339 -1183.46 ENERGY: 1066900 6491.6786 12324.8765 5014.9816 246.9634 -113482.6077 1194.3625 1.9970 0.0000 35361.2168 -52846.5313 309.8130 -88207.7481 -52657.3416 309.7384 -12344.6025 -241.7788 456209.1699 -7.2325 -6.3503 SMD 1067000 -10.9621 -11.8734 1.49889 0 0 -471.824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1067000 -11177.6 -69.3641 -0.161692 -69.3641 -11924.8 586.721 -18.5381 601.221 -13163.6 GPRESSURE: 1067000 964.21 -94.4932 -125.117 104.293 462.816 145.567 -55.4597 186.624 -1100.75 PRESSAVG: 1067000 760.892 -28.0333 8.4951 -28.0333 554.351 187.602 -12.5088 194.046 -1240.23 GPRESSAVG: 1067000 746.57 -22.9514 12.3526 -42.2858 553.933 188.673 -11.9697 181.668 -1232.77 TIMING: 1067000 CPU: 24795.2, 0.023254/step Wall: 24795.2, 0.023254/step, 31.8644 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1067000 6331.3924 12355.9071 5035.9805 247.3759 -113469.5829 1395.6619 1.7191 0.0000 35203.4567 -52898.0893 308.4308 -88101.5460 -52706.7550 309.9082 -12088.6483 108.7593 456998.2858 25.0040 22.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1067000 WRITING COORDINATES TO DCD FILE AT STEP 1067000 WRITING COORDINATES TO RESTART FILE AT STEP 1067000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1067000 FINISHED WRITING RESTART VELOCITIES SMD 1067100 -11.0983 -11.6493 1.34627 0 0 -461.29 PRESSURE: 1067100 -11157.2 -126.046 0.617861 -126.046 -11904.5 378.903 -23.58 388.133 -13309.8 GPRESSURE: 1067100 988.386 17.6431 36.5601 -122.121 519.562 18.3526 74.7843 111.902 -1002.2 PRESSAVG: 1067100 688.639 2.37897 82.0375 2.37897 445.165 220.992 58.5803 231.552 -1216.91 GPRESSAVG: 1067100 707.115 9.75187 83.0111 4.76373 441.31 218.341 68.8974 229.278 -1218 ENERGY: 1067100 6471.2441 12336.8910 5039.2323 249.9625 -113702.2937 1314.9553 2.7432 0.0000 35348.5089 -52938.7563 309.7017 -88287.2652 -52746.6548 309.6830 -12123.8436 168.5831 455376.6441 -27.7005 -23.1933 SMD 1067200 -10.9306 -12.1146 1.93571 0 0 -502.313 PRESSURE: 1067200 -11548.8 243.327 153.851 243.327 -12255.6 188.335 135.152 187.708 -13171.7 GPRESSURE: 1067200 694.105 96.813 246.871 104.402 228.639 -75.8996 136.502 -8.4331 -1257.71 PRESSAVG: 1067200 785.862 36.5621 81.7606 36.5621 543.905 60.6809 60.4946 68.6082 -1263.69 GPRESSAVG: 1067200 782.535 20.3072 84.2752 41.3567 548.266 59.4582 51.5953 75.9365 -1263.84 ENERGY: 1067200 6356.5921 12348.0829 5026.0615 241.2910 -113579.0925 1352.4618 1.8451 0.0000 35387.3693 -52865.3888 310.0421 -88252.7581 -52681.2947 309.5054 -12325.3631 -111.6567 456118.0697 22.0249 22.3221 SMD 1067300 -11.0568 -11.8594 1.14166 0 0 -447.213 PRESSURE: 1067300 -11721.3 146.118 407.751 146.118 -11380.1 102.367 381.72 100.756 -13089.2 GPRESSURE: 1067300 935.036 -102.868 190.121 63.1171 1010.99 -81.365 195.183 -76.87 -966.965 PRESSAVG: 1067300 712.821 20.8611 120.519 20.8611 523.107 223.696 95.5666 222.056 -1254.7 GPRESSAVG: 1067300 703.968 27.3012 111.753 10.7955 513.4 227.031 94.5283 212.586 -1252.73 ENERGY: 1067300 6434.8970 12254.6518 5136.1715 233.4005 -113497.7630 1460.0377 2.6889 0.0000 35102.6131 -52873.3026 307.5473 -87975.9157 -52684.7600 309.6570 -12063.5552 326.3555 456212.9362 -6.2566 -11.7889 SMD 1067400 -10.7194 -11.9257 1.45548 0 0 -469.086 PRESSURE: 1067400 -11332.9 -17.7316 219.073 -17.7316 -11206.2 394.25 201.649 396.664 -13072.5 GPRESSURE: 1067400 994.288 -55.0443 155.605 6.2641 904.974 250.631 -56.8842 229.083 -847.258 PRESSAVG: 1067400 597.45 -47.5518 73.1245 -47.5518 654.215 166.781 50.5965 167.577 -1238.56 GPRESSAVG: 1067400 606.675 -58.5653 71.9201 -31.534 648.732 167.272 39.5729 169.132 -1240.69 ENERGY: 1067400 6388.1173 12305.4015 5108.3368 221.3694 -113816.8828 1544.7672 1.6887 0.0000 35349.7415 -52897.4603 309.7124 -88247.2018 -52704.7444 309.0873 -11870.5257 350.6680 456518.9294 4.3697 4.9041 SMD 1067500 -10.8634 -11.9747 1.27758 0 0 -456.795 PRESSURE: 1067500 -11734.4 -147.541 341.531 -147.541 -11329.7 42.9069 325.922 57.0044 -13421.7 GPRESSURE: 1067500 282.025 -217.952 343.608 -147.632 583.593 -58.3072 329.213 149.568 -1414.56 PRESSAVG: 1067500 720.151 14.8378 13.2829 14.8378 677.058 83.8773 -6.71223 94.0213 -1370.7 GPRESSAVG: 1067500 700.984 21.4946 17.47 3.1325 681.076 81.3928 -4.32825 94.0791 -1371.8 ENERGY: 1067500 6405.0183 12241.2936 5085.1637 242.6176 -113581.3760 1307.3391 1.4381 0.0000 35388.6898 -52909.8158 310.0537 -88298.5056 -52718.1547 309.4448 -12161.9070 -182.9792 456794.6716 8.8358 3.4214 SMD 1067600 -10.7191 -11.5764 1.7031 0 0 -486.429 PRESSURE: 1067600 -11613.5 226.536 471.854 226.536 -11854.3 457.747 450.153 478.107 -13446.1 GPRESSURE: 1067600 504.616 103.345 294.864 188.782 220.909 227.223 246.585 291.939 -1334.6 PRESSAVG: 1067600 781.185 40.9797 168.105 40.9797 531.405 146.417 151.311 161.977 -1284.82 GPRESSAVG: 1067600 787.934 56.3125 159.614 37.3287 531.629 142.76 157.547 163.086 -1283.68 ENERGY: 1067600 6552.8741 12164.6784 5012.4538 239.9939 -113602.8807 1340.5451 1.9454 0.0000 35364.9278 -52925.4622 309.8455 -88290.3901 -52743.6265 310.0750 -12304.6314 -203.0254 456089.9796 9.2579 11.9602 SMD 1067700 -10.8205 -11.886 1.97283 0 0 -505.24 PRESSURE: 1067700 -10950.5 -15.117 542.455 -15.117 -11187.6 255.509 526.352 267.358 -13112 GPRESSURE: 1067700 747.053 -145.892 334.33 -172.117 845.909 56.4769 481.438 214.57 -1060.38 PRESSAVG: 1067700 744.766 56.0818 75.3714 56.0818 486.347 176.679 55.5189 194.429 -1241.15 GPRESSAVG: 1067700 744.543 47.3448 80.1706 62.3699 490.474 176.997 46.9599 201.433 -1235.04 ENERGY: 1067700 6493.5073 12258.9677 5100.2033 238.5836 -113470.3096 1262.7932 1.5431 0.0000 35116.0000 -52998.7114 307.6646 -88114.7114 -52819.2557 309.7009 -11750.0282 177.5261 456263.2709 -3.3455 -0.0064 SMD 1067800 -11.0379 -11.6088 1.46771 0 0 -470.214 PRESSURE: 1067800 -11194.6 -45.9409 -193.96 -45.9409 -11440.2 163.595 -217.881 177.967 -13083 GPRESSURE: 1067800 863.487 -6.84491 -135.861 101.66 726.346 244.937 -226.841 227.141 -1105.32 PRESSAVG: 1067800 677.105 35.5691 46.0138 35.5691 464.88 232.792 24.1772 246.378 -1136.44 GPRESSAVG: 1067800 684.256 22.0862 50.517 36.6426 479.718 238.13 34.8721 238.686 -1142.38 ENERGY: 1067800 6429.6674 12143.9898 5056.5277 257.3699 -113703.7478 1453.0615 2.1668 0.0000 35354.3878 -53006.5771 309.7532 -88360.9648 -52821.8540 309.4264 -11905.9449 161.5028 454689.1372 1.8470 7.1967 SMD 1067900 -10.6075 -11.9318 1.74135 0 0 -489.295 PRESSURE: 1067900 -11353.3 -101.651 436.59 -101.651 -11995.7 383.286 425.384 395.59 -13464.9 GPRESSURE: 1067900 1013.32 -31.3616 340.23 55.3841 463.495 321.67 149.974 244.021 -1087.83 PRESSAVG: 1067900 677.847 -40.8349 97.8473 -40.8349 451.562 160.8 77.6039 171.259 -1145.65 GPRESSAVG: 1067900 680.471 -28.3231 96.5875 -51.1232 448.995 154.805 60.953 168.181 -1142.24 ENERGY: 1067900 6454.1782 12206.7732 5047.2967 248.8548 -113647.9059 1281.3545 1.7653 0.0000 35508.5507 -52899.1326 311.1038 -88407.6833 -52708.5128 309.8699 -12271.2928 129.6615 455012.9945 -5.4130 -4.2565 SMD 1068000 -11.0499 -11.5687 1.50055 0 0 -472.635 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1068000 -12364.6 10.4828 -27.8265 10.4828 -12561.6 212.1 -39.3424 226.996 -14002.6 GPRESSURE: 1068000 -122.422 -195.296 11.5276 3.81845 -217.473 224.051 135.917 339.475 -1907.18 PRESSAVG: 1068000 638.538 5.74801 134.174 5.74801 493.735 68.7376 122.154 87.3398 -1106.7 GPRESSAVG: 1068000 638.577 -1.72082 135.57 4.67002 485.429 79.08 137.044 85.9576 -1108.73 TIMING: 1068000 CPU: 24818.5, 0.0232416/step Wall: 24818.5, 0.0232416/step, 31.841 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1068000 6426.0353 12381.7636 5091.4588 249.5059 -113371.1869 964.6515 0.8791 0.0000 35361.3460 -52895.5467 309.8141 -88256.8928 -52705.1142 310.1843 -12976.2850 -749.0252 455979.8997 8.5245 5.0918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1068000 WRITING COORDINATES TO DCD FILE AT STEP 1068000 WRITING COORDINATES TO RESTART FILE AT STEP 1068000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1068000 FINISHED WRITING RESTART VELOCITIES SMD 1068100 -10.7948 -11.8401 1.59449 0 0 -479.231 PRESSURE: 1068100 -12079.2 -64.7211 -29.7808 -64.7211 -12160.1 188.116 -51.5018 198.086 -12941.5 GPRESSURE: 1068100 543.56 124.845 70.7297 2.00977 268.33 -30.2713 14.2394 318.144 -1007.99 PRESSAVG: 1068100 530.127 -121.458 69.1877 -121.458 519.374 201.449 48.3404 213.793 -1046.51 GPRESSAVG: 1068100 533.634 -117.927 69.2674 -106.943 519.618 195.105 51.4923 219.609 -1052.27 ENERGY: 1068100 6411.4594 12214.0551 5139.8075 248.3052 -113509.4649 1280.4253 2.2524 0.0000 35280.3094 -52932.8507 309.1041 -88213.1600 -52743.9036 310.0109 -12393.5773 -65.3664 456223.4123 0.9955 0.3286 SMD 1068200 -10.4577 -11.4551 1.78162 0 0 -492.302 PRESSURE: 1068200 -11642.1 71.0226 26.2504 71.0226 -11754.2 514.295 -0.645623 523.455 -13283.5 GPRESSURE: 1068200 793.682 271.2 181.789 185.204 318.457 332.235 -50.7319 414.048 -1064.91 PRESSAVG: 1068200 642.796 45.4614 39.0932 45.4614 491.851 60.2342 15.6155 68.1795 -1032.92 GPRESSAVG: 1068200 636.372 62.0291 30.4841 32.5035 491.974 58.6977 10.121 77.38 -1036.17 ENERGY: 1068200 6347.4883 12254.9278 5019.4553 261.8211 -113388.7496 1222.6320 1.8493 0.0000 35377.2137 -52903.3621 309.9531 -88280.5758 -52712.8574 309.4232 -12226.6196 15.7414 456395.0401 33.9087 30.7250 LDB: ============= START OF LOAD BALANCING ============== 24867.5 LDB: ============== END OF LOAD BALANCING =============== 24867.5 SMD 1068300 -10.7808 -11.3658 1.70201 0 0 -486.84 PRESSURE: 1068300 -11296.2 -88.3202 -280.478 -88.3202 -11069.8 42.1811 -301.017 43.3599 -12764.7 GPRESSURE: 1068300 640.313 -54.0543 -138.865 -92.1949 979.775 32.1544 -150.322 15.581 -787.725 PRESSAVG: 1068300 530.927 -9.00235 24.7256 -9.00235 544.153 101.782 2.99469 106.375 -1156.96 GPRESSAVG: 1068300 532.407 -15.9286 51.6061 4.65154 542.591 97.4387 5.13429 95.5291 -1158.86 ENERGY: 1068300 6321.9861 12262.6703 5075.9594 242.4641 -113569.5162 1382.0543 1.6958 0.0000 35351.6349 -52931.0514 309.7290 -88282.6863 -52738.1445 308.9270 -11710.2419 277.4544 455529.2812 -27.2937 -27.9543 LDB: ============= START OF LOAD BALANCING ============== 24869.8 LDB: TIME 24869.8 LOAD: AVG 1.546 MAX 1.58854 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2631 LDB: TIME 24869.8 LOAD: AVG 1.546 MAX 1.58854 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2631 LDB: ============== END OF LOAD BALANCING =============== 24869.8 SMD 1068400 -10.9561 -11.2873 1.41256 0 0 -466.799 PRESSURE: 1068400 -11630.8 -337.383 98.3734 -337.383 -12093.7 138.913 82.2822 139.832 -13141.9 GPRESSURE: 1068400 258.241 -147.589 166.833 -240.642 198.843 -37.7408 5.08439 -11.1916 -828.274 PRESSAVG: 1068400 639.561 -6.70686 51.519 -6.70686 558.595 49.1144 30.1554 49.3961 -1136.81 GPRESSAVG: 1068400 630.03 -12.7485 29.1951 -14.6937 562.71 50.6985 24.899 52.5718 -1132.17 ENERGY: 1068400 6349.0052 12247.3652 5088.7533 273.6885 -113276.8825 1095.8560 1.5652 0.0000 35176.0595 -53044.5895 308.1908 -88220.6491 -52858.4942 309.0625 -12288.8035 -123.7301 456251.9923 20.4496 20.1895 SMD 1068500 -10.5104 -11.1005 1.81944 0 0 -495.138 PRESSURE: 1068500 -11571.3 -376.378 -103.418 -376.378 -11842.3 197.221 -124.371 197.222 -13356.7 GPRESSURE: 1068500 752.787 -121.358 -98.3889 -3.64248 489.522 119.228 -47.3755 135.233 -878.473 PRESSAVG: 1068500 584.304 5.20213 57.6929 5.20213 506.816 88.3449 40.1583 86.2026 -1102.61 GPRESSAVG: 1068500 600.274 2.69311 54.0717 13.7369 512.879 97.8273 44.1177 87.1269 -1104.27 ENERGY: 1068500 6365.2849 12282.9989 5069.2240 259.0750 -113689.2603 1368.2260 3.3807 0.0000 35291.4132 -53049.6576 309.2014 -88341.0707 -52865.6849 309.0054 -12256.7253 121.2789 454771.7655 -3.8299 2.9606 SMD 1068600 -10.339 -11.2642 1.98208 0 0 -506.508 PRESSURE: 1068600 -11253.6 39.9428 137.479 39.9428 -11255.1 -110.316 123.812 -114.897 -13207.9 GPRESSURE: 1068600 940.141 15.6318 261.869 109.251 780.308 -203.479 -73.6738 -203.49 -947.677 PRESSAVG: 1068600 629.821 -4.87551 112.176 -4.87551 406.414 34.5849 97.0307 29.3215 -1055.46 GPRESSAVG: 1068600 626.127 -2.3696 124.548 -7.20809 399.342 25.018 97.1867 38.8205 -1045.13 ENERGY: 1068600 6417.0874 12209.1117 5074.1709 247.0093 -113446.0459 1314.7749 2.5741 0.0000 35216.0998 -52965.2177 308.5416 -88181.3176 -52783.7142 309.8105 -11905.5305 257.5908 455691.3048 -6.4090 -6.5534 SMD 1068700 -10.651 -11.3537 2.00877 0 0 -508.431 PRESSURE: 1068700 -12016.7 -290.03 -189.587 -290.03 -11678.3 -225.579 -199.114 -222.003 -13101.7 GPRESSURE: 1068700 644.5 -161.52 13.1391 -172.343 530.368 -154.393 -44.279 -388.608 -804.42 PRESSAVG: 1068700 629.389 89.3025 49.0836 89.3025 541.279 58.609 37.5854 58.9401 -1162.44 GPRESSAVG: 1068700 634.153 83.5027 55.14 86.2779 541.149 61.8663 31.7939 50.4835 -1161.56 ENERGY: 1068700 6289.1788 12235.2399 5065.2774 254.0036 -113555.4366 1430.1053 2.3029 0.0000 35131.9958 -53147.3329 307.8047 -88279.3287 -52962.1565 308.8337 -12265.5969 123.4824 455566.6620 2.7432 4.5819 SMD 1068800 -10.5991 -11.2989 1.97616 0 0 -506.235 PRESSURE: 1068800 -12124.4 69.1074 -116.419 69.1074 -10968.8 -164.775 -127.261 -160.009 -12959.3 GPRESSURE: 1068800 558.51 143.68 -24.8249 31.2759 972.117 -110.63 -32.0451 -46.288 -826.581 PRESSAVG: 1068800 541.22 -10.6288 146.337 -10.6288 493.212 30.7052 138.643 33.2487 -1037.77 GPRESSAVG: 1068800 539.348 -5.88973 134.451 -7.08887 486.545 30.4342 143.734 34.6504 -1055 ENERGY: 1068800 6396.4078 12145.4891 5046.1226 232.6918 -113664.2614 1380.3752 2.9349 0.0000 35320.9850 -53139.2550 309.4605 -88460.2400 -52955.4075 309.3024 -12017.5203 234.6820 455783.3964 -1.1143 -9.7011 SMD 1068900 -10.3918 -11.3769 1.92949 0 0 -503.062 PRESSURE: 1068900 -12611.2 -19.7261 -34.364 -19.7261 -11798.2 -10.7858 -44.7465 -7.70358 -13650.5 GPRESSURE: 1068900 -16.7152 26.7285 -17.0407 -195.88 86.73 -0.757709 -33.3139 -40.6664 -1525.57 PRESSAVG: 1068900 473.321 -37.4641 136.447 -37.4641 681.655 178.702 127.01 183.215 -988.881 GPRESSAVG: 1068900 460.62 -30.7569 139.096 -34.2378 679.568 175.509 123.224 181.992 -984.625 ENERGY: 1068900 6321.1275 12278.9083 5099.5233 230.6481 -113500.3448 1192.1552 3.4004 0.0000 35111.7245 -53262.8575 307.6271 -88374.5821 -53079.1175 308.7509 -12686.6410 -485.1855 455644.5870 55.3648 51.8543 SMD 1069000 -10.4945 -11.4421 1.88684 0 0 -500.169 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1069000 -11297 118.662 442.737 118.662 -10967.4 57.4955 430.57 58.149 -12654.3 GPRESSURE: 1069000 918.253 134.415 368.747 41.3274 1087.18 -75.7668 261.178 64.8358 -725.988 PRESSAVG: 1069000 558.054 37.6293 184.258 37.6293 526.948 3.56998 172.312 2.80283 -1063.78 GPRESSAVG: 1069000 558.166 37.1471 185.117 32.1886 537.14 13.1109 174.479 -4.77562 -1057.75 TIMING: 1069000 CPU: 24841.7, 0.0232338/step Wall: 24841.7, 0.0232338/step, 31.8238 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1069000 6297.5899 12142.2009 5079.2923 228.1450 -113504.6531 1327.2057 2.2925 0.0000 35228.2818 -53199.6451 308.6483 -88427.9269 -53014.2482 308.2243 -11639.5738 426.4822 455963.3826 7.0749 12.5204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1069000 WRITING COORDINATES TO DCD FILE AT STEP 1069000 WRITING COORDINATES TO RESTART FILE AT STEP 1069000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1069000 FINISHED WRITING RESTART VELOCITIES SMD 1069100 -10.3515 -11.4333 2.15963 0 0 -519.191 PRESSURE: 1069100 -11610 -216.04 306.381 -216.04 -11252.1 173.91 303.825 169.117 -12839.7 GPRESSURE: 1069100 862.222 91.7344 11.5424 -21.0639 797.351 164.852 27.6813 47.7011 -791.066 PRESSAVG: 1069100 492.172 72.7479 189.451 72.7479 506.259 40.2639 183.153 39.9152 -1043.03 GPRESSAVG: 1069100 491.444 70.7009 186.786 69.4468 503.32 45.2789 186.663 39.76 -1043.03 ENERGY: 1069100 6346.5041 12183.9900 5045.4445 254.5426 -113536.6772 1379.2791 1.6924 0.0000 35063.4422 -53261.7824 307.2041 -88325.2246 -53074.1625 307.9275 -11900.5899 289.5022 456421.3244 -14.8655 -16.0882 SMD 1069200 -10.745 -11.3245 2.02054 0 0 -509.597 PRESSURE: 1069200 -11648.7 -208.687 476.132 -208.687 -11534.3 205.069 465.896 204.536 -13544.4 GPRESSURE: 1069200 564.254 -140.095 271.705 -74.8261 718.074 -31.3273 246.568 -9.33906 -1422.2 PRESSAVG: 1069200 616.831 0.452541 164.304 0.452541 615.452 166.716 156.745 164.164 -1271 GPRESSAVG: 1069200 619.473 1.34125 156.557 7.6842 611.956 156.783 159.569 165.108 -1270.16 ENERGY: 1069200 6365.7064 12328.1395 5052.7030 257.4560 -113696.9380 1483.0107 1.6316 0.0000 35141.0124 -53067.2784 307.8837 -88208.2908 -52887.5745 307.9956 -12242.4429 -46.6224 456442.6036 -12.9068 -12.9106 SMD 1069300 -10.5297 -11.6449 1.97089 0 0 -506.217 PRESSURE: 1069300 -11647.9 -37.0379 213.208 -37.0379 -11138.7 81.8025 198.18 78.6535 -13325.6 GPRESSURE: 1069300 198.672 -34.6353 199.454 -41.8238 661.402 -157.24 -12.3235 -87.9143 -1102.33 PRESSAVG: 1069300 564.222 28.2136 213.295 28.2136 588.658 69.0863 201.726 67.9492 -1154.68 GPRESSAVG: 1069300 571.303 20.3302 217.061 20.0392 592.427 72.4307 202.209 67.3892 -1150.11 ENERGY: 1069300 6367.1334 12249.5061 4978.5878 230.4050 -113381.6766 1217.8250 2.0560 0.0000 35291.1668 -53044.9965 309.1993 -88336.1633 -52858.8355 308.7176 -12037.4153 -80.7505 456654.4355 -0.5993 4.5402 SMD 1069400 -10.9424 -11.2906 1.63614 0 0 -483.028 PRESSURE: 1069400 -11603.9 190.926 -59.6745 190.926 -11404.8 275.645 -89.3966 276.097 -12905.5 GPRESSURE: 1069400 470.383 88.532 -95.9458 121.574 392.306 119.541 -117.036 74.1371 -1219.01 PRESSAVG: 1069400 596.395 39.7511 187.86 39.7511 586.241 38.7169 160.76 41.7646 -1191.58 GPRESSAVG: 1069400 589.955 43.0121 187.031 43.7374 585.734 29.8286 151.418 49.1855 -1193.28 ENERGY: 1069400 6294.4503 12191.1603 5097.9097 244.9463 -113321.7929 1303.3382 2.9757 0.0000 35234.5566 -52952.4559 308.7033 -88187.0125 -52772.6003 309.2759 -11971.4133 -118.7749 455735.7701 -2.9802 -5.8647 SMD 1069500 -10.9291 -11.3762 1.8105 0 0 -495.211 PRESSURE: 1069500 -11518.2 216.511 111.05 216.511 -11345.1 337.145 93.3079 336.253 -13318.8 GPRESSURE: 1069500 1020.88 147.082 87.3056 78.5714 874.14 206.092 101.588 272.35 -1118.19 PRESSAVG: 1069500 635.493 135.988 138.123 135.988 549.004 131.985 116.592 133.171 -1155.56 GPRESSAVG: 1069500 639.648 131.173 141.825 131.057 554.184 139.49 118.886 127.063 -1158.74 ENERGY: 1069500 6334.9043 12246.7671 5021.6147 259.3045 -113275.8074 1167.6029 2.5612 0.0000 35311.6954 -52931.3574 309.3791 -88243.0528 -52745.2148 310.1057 -12060.6695 258.9420 455171.8233 9.6439 11.6973 SMD 1069600 -10.5805 -11.3442 1.93941 0 0 -504.237 PRESSURE: 1069600 -11738.4 -57.7882 23.0981 -57.7882 -11464.6 -7.19207 10.8576 -8.86398 -14155.4 GPRESSURE: 1069600 553.251 -132.3 19.3957 87.2546 529.27 -186.975 230.607 -21.026 -1918.94 PRESSAVG: 1069600 591.133 -4.64234 174.242 -4.64234 536.374 103.487 160.263 102.07 -1166.04 GPRESSAVG: 1069600 589.034 -9.79042 163.973 5.84142 519.683 100.843 165.801 101.668 -1162.14 ENERGY: 1069600 6445.3973 12288.3410 5066.6825 232.9137 -113136.0373 1035.8238 1.0833 0.0000 35131.3198 -52934.4759 307.7988 -88065.7956 -52749.5896 309.3304 -12452.8176 -278.8064 455992.9764 -12.8430 -17.8061 SMD 1069700 -10.5779 -11.19 2.05607 0 0 -512.412 PRESSURE: 1069700 -11878.8 288.662 585.439 288.662 -11418.5 102.514 571.313 95.0026 -13581 GPRESSURE: 1069700 653.467 191.289 568.395 50.9217 813.136 60.0182 514.524 46.1133 -1487.84 PRESSAVG: 1069700 688.13 2.61624 131.234 2.61624 595.289 17.0326 119.147 12.8374 -1230.52 GPRESSAVG: 1069700 688.529 24.1485 136.649 -3.18146 601.528 22.8057 114.549 16.7712 -1235.83 ENERGY: 1069700 6473.4239 12331.6375 5054.4932 235.6809 -113602.2479 1316.1826 1.8253 0.0000 35305.9941 -52883.0104 309.3292 -88189.0045 -52705.5886 309.9697 -12292.8011 -7.0803 456628.8045 17.6341 18.0751 SMD 1069800 -10.9946 -11.2944 1.82181 0 0 -496.206 PRESSURE: 1069800 -11726.6 106.981 124.134 106.981 -12107.9 195.989 115.624 186.562 -13744.3 GPRESSURE: 1069800 715.926 21.042 107.974 -7.68334 354.795 159.215 26.802 135.2 -1492.96 PRESSAVG: 1069800 654.971 -10.7273 86.5385 -10.7273 561.013 58.4365 74.1135 49.3416 -1270.77 GPRESSAVG: 1069800 642.933 -16.5091 81.6848 -5.41523 570.045 57.9161 79.1323 52.2915 -1262.54 ENERGY: 1069800 6413.1724 12299.2378 5066.9594 252.9354 -113497.3624 1394.1918 1.1709 0.0000 35151.8767 -52917.8179 307.9789 -88069.6946 -52732.3220 310.3857 -12526.2878 -140.7473 457309.8881 -18.2607 -16.5198 SMD 1069900 -10.6985 -11.3897 1.73604 0 0 -490.316 PRESSURE: 1069900 -11355 -30.9796 334.524 -30.9796 -11403.6 -86.7527 321.999 -97.8858 -13591.4 GPRESSURE: 1069900 545.266 89.1957 396.012 188.94 653.462 -81.479 523.415 -130.707 -1353.99 PRESSAVG: 1069900 567.607 -8.91841 113.378 -8.91841 698.423 -23.3226 102.22 -33.7919 -1182.61 GPRESSAVG: 1069900 583.224 -27.2896 124.562 -6.25787 687.308 -25.76 100.001 -40.684 -1186.21 ENERGY: 1069900 6415.1329 12187.0242 5013.5405 230.4045 -113252.3716 1318.0086 2.1975 0.0000 35286.1070 -52799.9564 309.1549 -88086.0634 -52619.1271 309.8207 -12116.6585 -51.7550 457041.3572 27.8060 28.1076 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1070000 -10.7769 -11.5545 1.67275 0 0 -485.988 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1070000 -11051.6 -193.312 294.11 -193.312 -11267.1 128.389 281.688 121.172 -13429.3 GPRESSURE: 1070000 676.32 41.5827 220.406 85.8442 692.243 93.4288 146.299 146.002 -1154.55 PRESSAVG: 1070000 641.942 56.3256 119.244 56.3256 657.991 152.725 108.249 140.536 -1294.94 GPRESSAVG: 1070000 639.037 71.1329 117.437 47.8029 653.428 156.842 95.7402 147.851 -1299.44 TIMING: 1070000 CPU: 24865, 0.0232755/step Wall: 24865, 0.0232755/step, 31.8745 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070000 6341.4173 12263.5046 5023.2140 225.4208 -113318.8324 1182.7426 1.5679 0.0000 35543.9014 -52737.0639 311.4136 -88280.9653 -52547.7281 309.8252 -11915.9888 71.3380 456716.1062 1.6631 -2.3239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1070000 WRITING COORDINATES TO DCD FILE AT STEP 1070000 WRITING COORDINATES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART VELOCITIES SMD 1070100 -10.8203 -11.0974 1.70479 0 0 -488.284 PRESSURE: 1070100 -11325.6 -251.792 336.391 -251.792 -11250.3 -130.875 324.633 -129.491 -13076.9 GPRESSURE: 1070100 553.09 -232.404 235.927 -206.262 632.605 -198.653 136.783 -102.039 -1181.61 PRESSAVG: 1070100 702.678 22.4223 -21.4381 22.4223 571.095 156.251 -34.546 153.508 -1365.54 GPRESSAVG: 1070100 708.612 21.3652 -31.2905 21.493 586.28 147.515 -24.4497 149.765 -1366.71 ENERGY: 1070100 6359.5290 12376.9470 5059.2788 244.1420 -113171.0953 1104.8174 1.0036 0.0000 35305.6373 -52719.7400 309.3260 -88025.3774 -52535.8508 309.8751 -11884.2704 1.3628 456610.5489 -30.5892 -23.9403 SMD 1070200 -10.7934 -11.1123 1.4819 0 0 -472.867 PRESSURE: 1070200 -12024.1 -51.6907 45.9441 -51.6907 -11661.7 -99.257 30.071 -99.2467 -13494.8 GPRESSURE: 1070200 341.749 -26.388 -140.814 40.4046 346.075 58.2567 -112.68 89.246 -1479.23 PRESSAVG: 1070200 725.89 15.7043 -5.5151 15.7043 594.598 4.6422 -18.3692 4.79592 -1341.9 GPRESSAVG: 1070200 727.161 19.0662 -6.89583 15.0666 591.225 6.17489 -14.1681 11.6147 -1340.38 ENERGY: 1070200 6439.7436 12198.2502 4999.5845 256.1525 -113111.7390 1150.1000 1.6024 0.0000 35308.3546 -52757.9513 309.3498 -88066.3059 -52577.2426 310.2739 -12393.5346 -263.8025 456368.7759 -7.1357 -7.3321 SMD 1070300 -10.7908 -10.7971 1.55721 0 0 -478.169 PRESSURE: 1070300 -11226.2 131.659 184.617 131.659 -11675 -9.5752 164.676 -2.92584 -13360.6 GPRESSURE: 1070300 1067.6 158.292 92.1368 323.392 540.506 -17.3722 206.759 386.872 -945.587 PRESSAVG: 1070300 749.73 32.9324 36.2253 32.9324 553.69 -27.5036 17.6058 -24.4687 -1291.16 GPRESSAVG: 1070300 735.456 27.322 41.5754 29.1477 559.6 -14.8257 19.8044 -35.5096 -1286.39 ENERGY: 1070300 6373.0150 12344.5267 5059.7208 254.7202 -113293.8509 1254.4576 2.6320 0.0000 35361.4119 -52643.3668 309.8147 -88004.7786 -52455.0930 309.4686 -12087.2499 220.8400 456278.9184 4.0872 2.8883 SMD 1070400 -10.6811 -11.2146 1.4212 0 0 -468.789 PRESSURE: 1070400 -11958.4 -110.578 182.307 -110.578 -11782.9 -127.935 169.546 -124.486 -13158.9 GPRESSURE: 1070400 633.733 39.8383 72.966 176.647 610.251 -56.9552 -25.1324 -40.1726 -1125.43 PRESSAVG: 1070400 643.762 89.6254 58.247 89.6254 524.173 26.59 41.9703 33.0564 -1185.13 GPRESSAVG: 1070400 650.26 84.7143 66.3356 108.968 523.004 12.2522 42.3784 44.4816 -1189.38 ENERGY: 1070400 6398.6042 12188.7498 5069.6328 255.2762 -113455.7845 1432.1405 1.3693 0.0000 35519.8507 -52590.1610 311.2028 -88110.0117 -52399.9692 310.4434 -12300.0556 39.5174 456737.1590 -5.7319 -5.3727 SMD 1070500 -10.7883 -11.1557 1.60128 0 0 -481.37 PRESSURE: 1070500 -11285.3 -36.6398 51.1446 -36.6398 -11767 80.615 33.6011 84.6602 -13198 GPRESSURE: 1070500 729.564 -29.6542 -20.2025 -63.0053 529.812 61.8524 -130.195 269.884 -1159.44 PRESSAVG: 1070500 642.587 89.3542 17.1453 89.3542 608.965 36.5692 2.70633 42.3774 -1285.43 GPRESSAVG: 1070500 632.675 94.5285 16.7464 77.7309 605.557 42.436 -5.12095 37.2939 -1285.11 ENERGY: 1070500 6409.5764 12317.4056 5000.5289 243.7156 -112999.6455 1128.1414 2.1442 0.0000 35429.8477 -52468.2855 310.4143 -87898.1333 -52281.1239 310.6318 -12083.4575 33.3134 456336.0849 -11.2920 -15.6270 SMD 1070600 -10.7382 -11.0361 1.59042 0 0 -480.685 PRESSURE: 1070600 -11913.8 306.036 -380.056 306.036 -11847.5 -70.4986 -391.664 -64.0143 -13427.7 GPRESSURE: 1070600 136.035 188.187 -312.231 232.182 227.368 -2.93557 -366.504 134.21 -1388.31 PRESSAVG: 1070600 557.124 111.095 64.0268 111.095 634.216 -12.9928 46.9672 -5.03309 -1136.61 GPRESSAVG: 1070600 559.177 100.669 55.2859 112.044 628.807 -9.5228 51.6282 -14.1866 -1141.11 ENERGY: 1070600 6310.4627 12427.9033 5081.7761 244.8072 -112825.8279 898.1642 1.5954 0.0000 35429.4574 -52431.6617 310.4109 -87861.1190 -52238.1556 311.2976 -12396.3699 -341.6357 456922.6845 18.2434 15.6229 SMD 1070700 -10.6304 -11.319 1.60796 0 0 -481.973 PRESSURE: 1070700 -11898.4 -181.931 -105.161 -181.931 -11498.3 160.229 -121.91 174.888 -13684.2 GPRESSURE: 1070700 4.82456 -47.5885 -63.8007 8.46566 185.007 109.258 -206.951 54.3443 -1939.56 PRESSAVG: 1070700 517.947 46.9604 8.90549 46.9604 640.526 -41.5858 -4.44196 -32.7297 -1188.28 GPRESSAVG: 1070700 521.509 59.6487 6.18409 43.7718 646.447 -49.9558 -7.47865 -24.8806 -1189.35 ENERGY: 1070700 6332.1889 12373.5549 5104.1741 263.4341 -112999.6601 1004.2018 2.3696 0.0000 35423.3022 -52496.4346 310.3569 -87919.7368 -52309.7695 310.5203 -12360.3271 -583.2443 456995.9770 -9.9362 -7.1297 SMD 1070800 -10.686 -11.2513 1.46618 0 0 -472.192 PRESSURE: 1070800 -11095 -251.758 -88.5925 -251.758 -10845.5 422.731 -107.294 442.13 -12948.2 GPRESSURE: 1070800 766.14 -88.2407 -51.9627 -187.565 981.504 480.577 -125.515 454.192 -1060.57 PRESSAVG: 1070800 631.623 75.4725 -60.9766 75.4725 692.693 -45.48 -78.6367 -27.3279 -1256.97 GPRESSAVG: 1070800 640.572 83.975 -58.0084 71.2011 690.674 -41.1189 -78.915 -27.0263 -1263.96 ENERGY: 1070800 6435.8979 12428.9962 5040.4732 251.0428 -113495.6300 1346.2465 2.2748 0.0000 35487.0615 -52503.6371 310.9156 -87990.6986 -52330.9397 311.0542 -11629.5562 229.0261 456024.6321 22.4469 22.4291 SMD 1070900 -10.8493 -11.4811 1.38246 0 0 -466.444 PRESSURE: 1070900 -11270.6 165.227 54.036 165.227 -11142.8 359.649 33.4848 364.123 -13028.6 GPRESSURE: 1070900 931.572 156.861 -241.803 -68.5058 1053.12 122.911 -161.737 286.198 -770.811 PRESSAVG: 1070900 717.015 -46.0213 1.85442 -46.0213 602.228 -9.26964 -18.0718 4.99143 -1383.41 GPRESSAVG: 1070900 712.67 -56.1895 3.94851 -49.7875 603.385 -12.9859 -26.5856 12.1322 -1368.4 ENERGY: 1070900 6420.4100 12274.3694 5085.2901 251.3185 -113684.4116 1471.3544 3.2995 0.0000 35554.7405 -52623.6291 311.5085 -88178.3696 -52436.3396 311.9241 -11814.0202 404.6266 455528.5659 -21.3889 -17.4468 SMD 1071000 -10.5721 -11.639 1.51528 0 0 -475.742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1071000 -11918.8 275.469 75.8363 275.469 -12051.3 33.2885 70.252 27.5557 -13706.2 GPRESSURE: 1071000 293.055 137.455 -173.503 51.4722 183.877 22.3489 -70.3035 -1.13818 -1422.23 PRESSAVG: 1071000 702.561 45.6266 -192.704 45.6266 561.862 42.9541 -205.04 39.9806 -1319.85 GPRESSAVG: 1071000 703.741 42.5497 -195.734 52.4977 562.787 48.3832 -192.722 31.3117 -1326.26 TIMING: 1071000 CPU: 24888.3, 0.0232663/step Wall: 24888.3, 0.0232663/step, 31.8554 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1071000 6419.1279 12224.0711 5065.8606 259.3609 -113148.7217 1182.0181 2.5062 0.0000 35436.9002 -52558.8767 310.4761 -87995.7769 -52368.3088 310.5842 -12558.7764 -315.0984 456467.0980 -18.4759 -19.9093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1071000 WRITING COORDINATES TO DCD FILE AT STEP 1071000 WRITING COORDINATES TO RESTART FILE AT STEP 1071000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1071000 FINISHED WRITING RESTART VELOCITIES SMD 1071100 -10.5351 -11.6507 1.52091 0 0 -476.203 PRESSURE: 1071100 -11831.9 -119.941 157.579 -119.941 -11979.6 -45.7755 153.408 -46.2802 -13609.1 GPRESSURE: 1071100 546.175 -88.8491 51.3617 -89.7964 302.273 -54.3233 2.15609 -61.5088 -1280.74 PRESSAVG: 1071100 761.616 56.1139 -41.2961 56.1139 580.405 46.2985 -49.2998 50.3643 -1315.14 GPRESSAVG: 1071100 762.83 61.8995 -40.7815 62.238 580.808 52.1247 -52.2895 48.5872 -1314.78 ENERGY: 1071100 6427.8596 12310.6591 5052.2299 260.7518 -113205.5878 1180.9308 1.3511 0.0000 35499.2914 -52472.5141 311.0227 -87971.8056 -52286.9134 310.5197 -12473.5274 -144.0973 455652.1782 8.9594 9.6206 SMD 1071200 -10.686 -11.443 1.4308 0 0 -470.011 PRESSURE: 1071200 -11661.5 1.76517 -281.82 1.76517 -12210.9 51.1111 -288.919 53.6066 -13598 GPRESSURE: 1071200 436.2 -203.41 -265.916 -158.232 270.282 -8.05908 -6.21181 54.8202 -1268.58 PRESSAVG: 1071200 713.255 -8.93756 26.2259 -8.93756 567.155 39.8177 17.0084 44.7047 -1254.38 GPRESSAVG: 1071200 705.135 1.18031 29.7245 -21.3299 571.896 34.5305 14.5093 41.7792 -1252.1 ENERGY: 1071200 6384.6442 12322.5122 5056.4722 275.0596 -113115.3753 1035.5969 1.1067 0.0000 35495.3008 -52544.6826 310.9877 -88039.9834 -52357.6449 311.0133 -12490.1256 -187.3649 455414.4448 8.6750 8.3103 SMD 1071300 -10.4658 -11.4428 1.31128 0 0 -461.777 PRESSURE: 1071300 -11137.6 298.619 221.352 298.619 -10763.2 -30.5224 212.874 -37.6359 -13299.5 GPRESSURE: 1071300 844.387 201.981 108.371 40.0443 1047.67 -42.4874 145.029 -93.5177 -1065.46 PRESSAVG: 1071300 687.368 -44.4738 -16.6955 -44.4738 664.844 -31.5221 -20.0158 -38.1712 -1351.55 GPRESSAVG: 1071300 684.577 -52.4604 -9.40883 -42.4742 657.323 -28.51 -21.8135 -32.7032 -1353.01 ENERGY: 1071300 6369.4004 12323.1467 5134.1665 243.3100 -113261.1304 1288.9628 1.1241 0.0000 35318.7792 -52582.2406 309.4412 -87901.0198 -52399.0619 310.8714 -11733.4195 275.5335 455111.4923 0.2216 -3.7025 SMD 1071400 -10.9974 -11.205 1.16444 0 0 -451.644 PRESSURE: 1071400 -11395.3 218.533 -19.3267 218.533 -10816.3 106.112 -19.5851 103.969 -13870.4 GPRESSURE: 1071400 357.479 208.707 -38.5699 233.519 950.007 158.337 -56.6494 298.229 -1706.98 PRESSAVG: 1071400 610.501 -30.814 -118.07 -30.814 775.393 60.3302 -127.755 58.7033 -1312.12 GPRESSAVG: 1071400 617.76 -34.7512 -130.518 -30.8513 776.072 51.3917 -118.756 61.071 -1313.87 ENERGY: 1071400 6350.4560 12396.3587 5047.4317 245.1850 -113194.0889 1243.6929 0.9490 0.0000 35343.4792 -52566.5363 309.6576 -87910.0156 -52383.3565 310.6022 -12027.3689 -133.1656 456622.3235 24.5928 26.6531 SMD 1071500 -10.9374 -11.6267 1.61562 0 0 -483.061 PRESSURE: 1071500 -11489 22.5501 183.491 22.5501 -11288.1 -125.673 172.333 -114.366 -12923.8 GPRESSURE: 1071500 708.401 105.705 57.5959 220.904 590.38 3.60966 169.275 -0.661018 -938.613 PRESSAVG: 1071500 576.557 85.0888 -45.8614 85.0888 627.845 152.634 -51.0816 156.771 -1258.92 GPRESSAVG: 1071500 573.999 83.0406 -38.3005 88.3846 631.711 157.27 -61.6533 143.083 -1250.36 ENERGY: 1071500 6320.0751 12376.0402 5058.2979 232.4783 -113237.5802 1317.6798 1.8210 0.0000 35382.6270 -52548.5608 310.0006 -87931.1878 -52362.7815 311.1212 -11900.2765 120.0559 457018.1130 -18.1737 -14.8841 SMD 1071600 -10.8253 -11.7302 1.47646 0 0 -473.462 PRESSURE: 1071600 -11894.8 -1.33381 -182.516 -1.33381 -11727.3 255.569 -186.489 261.72 -13558.4 GPRESSURE: 1071600 692.171 -288.645 -65.6017 -206.139 578.294 114.006 -112.24 183.639 -1455.78 PRESSAVG: 1071600 578.208 39.102 -42.7096 39.102 654.611 106.388 -48.8319 113.6 -1175.57 GPRESSAVG: 1071600 577.637 39.9837 -41.5445 38.2613 649.4 107.16 -52.2715 114.524 -1180.56 ENERGY: 1071600 6329.9103 12281.7381 5013.8691 244.3884 -113077.4298 1117.0297 1.2162 0.0000 35586.0207 -52503.2573 311.7826 -88089.2780 -52315.6858 310.8645 -12393.4936 -61.7703 455861.2217 19.0840 15.4923 SMD 1071700 -10.8803 -11.5687 1.60126 0 0 -482.202 PRESSURE: 1071700 -12030.7 381.454 33.3758 381.454 -10952.9 129.756 24.9447 130.425 -12693.1 GPRESSURE: 1071700 572.978 240.727 219.744 145.465 1233.49 -245.881 182.565 -40.3465 -438.913 PRESSAVG: 1071700 447.479 144.176 -56.4814 144.176 752.924 17.5394 -58.9569 21.929 -1218.68 GPRESSAVG: 1071700 454.703 148.325 -60.6378 144.472 751.524 5.21267 -45.5855 21.9396 -1219 ENERGY: 1071700 6363.5539 12393.9134 5079.7477 250.6615 -113126.0258 1155.0451 0.9787 0.0000 35345.6953 -52536.4303 309.6770 -87882.1256 -52348.2841 310.2697 -11892.2350 455.8526 454826.0834 -6.0916 -4.2572 SMD 1071800 -10.5833 -11.6554 1.18559 0 0 -453.391 PRESSURE: 1071800 -12037.8 -177.099 -477.988 -177.099 -11324.1 349.309 -479.849 346.259 -13437.8 GPRESSURE: 1071800 290.591 -152.808 -283.856 3.81812 654.79 -33.9205 -248.394 166.398 -1457.62 PRESSAVG: 1071800 601.81 13.6701 10.885 13.6701 804.041 72.9523 9.02959 67.9905 -1386.51 GPRESSAVG: 1071800 596.02 10.8275 16.4365 20.2254 804.153 62.8642 7.38103 64.5838 -1382.62 ENERGY: 1071800 6363.6809 12309.3905 5106.0511 241.4382 -113223.1121 1218.5111 0.9269 0.0000 35408.5158 -52574.5976 310.2274 -87983.1134 -52388.8173 310.5542 -12266.5376 -170.7469 455046.8167 6.4477 5.8497 SMD 1071900 -10.9957 -11.4473 1.67252 0 0 -487.292 PRESSURE: 1071900 -11031.4 32.6972 -301.893 32.6972 -10970.2 306.446 -313.423 304.375 -13544.1 GPRESSURE: 1071900 1316.75 100.576 -27.5708 137.146 1132.68 97.0677 -96.3463 11.2555 -1269.04 PRESSAVG: 1071900 679.106 74.0576 -106.445 74.0576 719.215 28.1572 -112.211 28.4415 -1458.49 GPRESSAVG: 1071900 678.221 80.4417 -111.266 58.1987 720.122 35.0325 -117.326 37.1258 -1456.23 ENERGY: 1071900 6313.0057 12346.3509 5074.4120 246.3538 -113151.4484 1223.1961 2.2393 0.0000 35233.7699 -52712.1207 308.6964 -87945.8906 -52531.5443 310.6582 -11848.6015 393.4635 454138.2423 -20.0559 -19.2944 SMD 1072000 -10.8757 -11.5963 1.09907 0 0 -447.519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1072000 -11777.4 168.358 -106.424 168.358 -11019.1 44.1291 -122.482 39.7209 -13677.4 GPRESSURE: 1072000 418.666 306.212 98.2575 280.745 591.956 -174.451 13.7841 36.9029 -1599.13 PRESSAVG: 1072000 696.768 84.9382 -5.92332 84.9382 759.187 69.2797 -18.6769 65.4313 -1375.18 GPRESSAVG: 1072000 696.25 87.3746 2.24995 97.6007 762.158 82.1545 -14.9056 74.5414 -1376.79 TIMING: 1072000 CPU: 24911.5, 0.02321/step Wall: 24911.5, 0.02321/step, 31.7719 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1072000 6357.9160 12407.2495 5097.3411 237.0852 -112932.3958 1005.8164 4.4738 0.0000 35101.6194 -52720.8944 307.5386 -87822.5138 -52542.5735 310.0949 -12157.9755 -196.1696 455228.9591 26.9236 27.2074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1072000 WRITING COORDINATES TO DCD FILE AT STEP 1072000 WRITING COORDINATES TO RESTART FILE AT STEP 1072000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1072000 FINISHED WRITING RESTART VELOCITIES SMD 1072100 -10.7715 -11.744 1.44536 0 0 -471.649 PRESSURE: 1072100 -11667.7 15.9806 -367.84 15.9806 -10716.3 -91.6461 -388.017 -80.8607 -13318.7 GPRESSURE: 1072100 534.018 -53.1319 -213.585 48.7707 1096.68 -19.071 -399.873 -62.4235 -1231.87 PRESSAVG: 1072100 579.665 34.3604 -66.2559 34.3604 764.091 85.1953 -81.4401 90.615 -1374.75 GPRESSAVG: 1072100 576.528 26.2847 -64.6316 24.5427 763.92 80.5934 -76.2925 82.2116 -1378.48 ENERGY: 1072100 6410.4847 12358.3813 5072.9689 255.8898 -113356.3135 1232.4731 3.8200 0.0000 35327.3395 -52694.9561 309.5162 -88022.2956 -52517.1455 310.4547 -11900.8904 132.9436 454136.9246 -10.3327 -12.6782 SMD 1072200 -10.8404 -11.2665 0.961205 0 0 -438.079 PRESSURE: 1072200 -11519.7 343.324 -22.3123 343.324 -11677.5 269.136 -42.3402 278.5 -13285.6 GPRESSURE: 1072200 556.096 298.055 -57.5736 259.912 498.021 323.032 -262.83 463.092 -966.931 PRESSAVG: 1072200 599.644 69.5882 -111.444 69.5882 673.133 87.5031 -135.405 96.2865 -1279.76 GPRESSAVG: 1072200 594.763 61.6841 -112.033 76.2888 675.336 98.7283 -151.163 91.9754 -1277.38 ENERGY: 1072200 6312.4583 12331.8096 4996.9406 240.6929 -113167.6889 1209.8776 2.1715 0.0000 35409.6538 -52664.0845 310.2374 -88073.7384 -52481.3351 310.6231 -12160.9485 29.0623 454805.5353 -2.3283 -2.4278 LDB: ============= START OF LOAD BALANCING ============== 24960.5 LDB: ============== END OF LOAD BALANCING =============== 24960.5 SMD 1072300 -10.7518 -11.2751 1.28614 0 0 -460.725 PRESSURE: 1072300 -11723.4 260.443 -56.2042 260.443 -11245.9 -11.2537 -64.7957 6.80883 -13100 GPRESSURE: 1072300 514.067 49.5157 -281.597 134.966 710.937 70.3336 -257.404 164.65 -1004.2 PRESSAVG: 1072300 528.194 40.6736 -35.3704 40.6736 696.403 45.122 -50.4632 60.3694 -1245.88 GPRESSAVG: 1072300 541.048 41.8625 -46.9195 47.4778 696.892 39.0988 -46.0301 63.8061 -1242.6 ENERGY: 1072300 6344.9965 12306.8084 5079.6879 256.0123 -113072.9088 1072.3958 0.9876 0.0000 35368.3814 -52643.6390 309.8758 -88012.0204 -52458.1330 310.4685 -12023.0900 73.6026 455016.2469 -7.0955 -1.5527 LDB: ============= START OF LOAD BALANCING ============== 24962.8 LDB: TIME 24962.8 LOAD: AVG 1.54738 MAX 1.59826 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26426 LDB: TIME 24962.8 LOAD: AVG 1.54738 MAX 1.59826 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26426 LDB: ============== END OF LOAD BALANCING =============== 24962.8 SMD 1072400 -10.6056 -11.218 1.24239 0 0 -457.755 PRESSURE: 1072400 -11544 184.592 -63.6071 184.592 -11708.2 66.4399 -65.3454 73.7474 -13213.2 GPRESSURE: 1072400 587.667 79.4954 -111.546 198.352 465.824 193.768 -25.9648 36.4035 -1117.6 PRESSAVG: 1072400 574.077 71.8988 -59.5571 71.8988 696.841 121.641 -63.1994 136.553 -1221.59 GPRESSAVG: 1072400 572.133 97.8844 -52.1076 64.4006 692.222 113.41 -60.5159 148.91 -1231.73 ENERGY: 1072400 6433.5836 12273.0108 5055.5424 241.1813 -113158.2763 1216.8333 1.7312 0.0000 35242.8134 -52693.5803 308.7756 -87936.3937 -52510.6883 310.2461 -12155.1278 -21.3698 456413.2972 16.4409 10.8756 SMD 1072500 -10.951 -11.3428 1.4876 0 0 -474.861 PRESSURE: 1072500 -11977.5 -84.2791 133.716 -84.2791 -11699.7 169.716 133.682 167.397 -13435.2 GPRESSURE: 1072500 386.889 -137.861 29.2037 -68.0324 717.031 73.2487 -45.9076 116.218 -951.716 PRESSAVG: 1072500 569.007 89.0727 -82.5056 89.0727 704.897 60.0463 -86.7609 59.6026 -1215.68 GPRESSAVG: 1072500 572.844 72.3021 -82.3746 86.2409 705.438 70.4132 -82.4152 42.7438 -1210.37 ENERGY: 1072500 6357.1114 12280.5893 5095.6198 244.3023 -113359.7237 1332.9145 1.3592 0.0000 35344.6765 -52703.1509 309.6681 -88047.8273 -52516.8793 309.8501 -12370.7774 50.7345 455887.2850 19.4071 22.6370 SMD 1072600 -10.8516 -11.4957 1.52088 0 0 -477.243 PRESSURE: 1072600 -11701.6 -236.143 -376.606 -236.143 -11101.3 -157.988 -376.589 -158.257 -12880.8 GPRESSURE: 1072600 668.414 -97.8575 -166.719 -182.573 1152.04 -194.921 -341.14 -149.649 -1086.71 PRESSAVG: 1072600 398.127 -66.0254 -13.3934 -66.0254 706.149 89.5358 -14.598 87.021 -1161.8 GPRESSAVG: 1072600 396.234 -65.8575 -7.33407 -60.5243 705.019 88.0329 -19.8421 92.828 -1160.86 ENERGY: 1072600 6351.7631 12346.9100 5089.6177 245.5186 -113316.4714 1347.5730 2.2160 0.0000 35280.0447 -52652.8283 309.1018 -87932.8730 -52462.6840 309.6214 -11894.5434 244.5827 456170.5307 -19.1753 -19.8701 SMD 1072700 -10.5946 -11.7407 1.41498 0 0 -469.954 PRESSURE: 1072700 -11809.9 -250.728 232.334 -250.728 -10923.9 -172.54 241.382 -178.897 -13223.7 GPRESSURE: 1072700 766.303 -90.9277 99.7151 -113.036 939.43 -17.1406 90.3638 -296.495 -1410.85 PRESSAVG: 1072700 529.842 31.4908 16.1109 31.4908 860.98 -59.4034 20.3892 -60.8545 -1277.69 GPRESSAVG: 1072700 525.258 37.7709 4.44067 26.5846 851.769 -67.5549 18.2672 -61.5114 -1277.86 ENERGY: 1072700 6296.4067 12282.0415 5049.2392 261.7797 -113087.5756 1256.6356 2.4970 0.0000 35149.2344 -52789.7414 307.9557 -87938.9759 -52606.2798 309.4844 -11985.8106 98.2929 455886.1171 37.7102 33.0544 SMD 1072800 -10.7449 -11.6852 1.46625 0 0 -473.587 PRESSURE: 1072800 -12415.3 -6.744 44.9555 -6.744 -11141.2 -81.1085 44.7965 -76.2727 -13372.4 GPRESSURE: 1072800 220.155 -27.3294 -98.8705 120.223 859.538 64.141 -179.151 81.1107 -1364.73 PRESSAVG: 1072800 495.375 44.9881 181.973 44.9881 753.238 62.9777 187.389 61.7031 -1277.53 GPRESSAVG: 1072800 502.088 39.8054 181.726 44.1707 760.734 59.1979 195.486 59.7416 -1282.47 ENERGY: 1072800 6372.0906 12235.7502 5042.1953 260.4196 -113279.8199 1275.3999 2.3802 0.0000 35241.2608 -52850.3233 308.7620 -88091.5841 -52670.4337 309.9547 -12309.6232 -95.0119 455359.0313 -9.6385 -6.5509 SMD 1072900 -10.6287 -11.6102 1.22787 0 0 -457.093 PRESSURE: 1072900 -11772.4 1.80221 407.863 1.80221 -10990.1 56.1568 392.349 62.3098 -12669.6 GPRESSURE: 1072900 781.671 46.5098 236.422 16.3559 685.937 198.049 256.514 273.666 -805.645 PRESSAVG: 1072900 495.978 22.692 72.3056 22.692 875.147 40.5748 67.6814 40.0834 -1311.7 GPRESSAVG: 1072900 493.646 20.8365 77.9774 24.1535 871.733 56.8205 66.2745 40.025 -1310.22 ENERGY: 1072900 6351.0085 12272.0501 5066.8360 251.8898 -113442.2809 1379.1220 2.2835 0.0000 35202.0911 -52917.0000 308.4188 -88119.0911 -52732.2503 309.2158 -11810.7059 220.6542 455441.6407 19.8072 18.3873 SMD 1073000 -10.7845 -11.5637 1.21465 0 0 -456.244 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1073000 -12001.9 105.962 193.857 105.962 -11425.1 38.4987 172.908 39.3113 -13733.1 GPRESSURE: 1073000 450.781 151.923 87.9445 88.6679 522.709 74.2108 100.428 -34.2042 -1661.26 PRESSAVG: 1073000 742.437 -21.9002 93.5389 -21.9002 686.782 60.5657 75.7873 64.6636 -1368.43 GPRESSAVG: 1073000 739.257 -11.0224 82.2026 -35.0486 690.343 48.9996 71.4967 67.6521 -1365.8 TIMING: 1073000 CPU: 24934.7, 0.0232763/step Wall: 24934.7, 0.0232763/step, 31.8563 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1073000 6345.0309 12229.2364 5085.4204 247.7863 -113284.3059 1114.0616 2.6545 0.0000 35311.8883 -52948.2273 309.3808 -88260.1157 -52753.9357 309.6618 -12386.6921 -229.2583 456395.9348 20.2614 21.2656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1073000 WRITING COORDINATES TO DCD FILE AT STEP 1073000 WRITING COORDINATES TO RESTART FILE AT STEP 1073000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1073000 FINISHED WRITING RESTART VELOCITIES SMD 1073100 -10.5627 -11.6163 1.46836 0 0 -473.941 PRESSURE: 1073100 -11798.6 -491.763 102.836 -491.763 -11269.2 281.396 83.0085 281.313 -13686.8 GPRESSURE: 1073100 711.205 -285.463 80.2526 -191.899 635.442 43.3796 8.60966 222.639 -1132.1 PRESSAVG: 1073100 557.77 -143.016 -24.9822 -143.016 558.117 96.4267 -40.3897 96.3192 -1180.5 GPRESSAVG: 1073100 567.23 -144.136 -15.0187 -129.731 560.658 94.4419 -41.7442 101.374 -1178.99 ENERGY: 1073100 6305.9854 12182.5844 5109.5523 243.5699 -113520.0421 1334.1815 2.8081 0.0000 35494.4249 -52846.9357 310.9801 -88341.3605 -52659.4018 309.8107 -12251.5423 71.5144 455613.2754 -21.5382 -17.0347 SMD 1073200 -10.7432 -11.7396 1.26756 0 0 -460.059 PRESSURE: 1073200 -11389.9 -110.188 102.734 -110.188 -10876 473.82 89.0318 468.387 -13419.3 GPRESSURE: 1073200 810.41 -83.4045 158.977 -129.674 836.506 298.55 9.29722 377.046 -1196.54 PRESSAVG: 1073200 647.273 -21.8044 44.169 -21.8044 622.444 133.247 29.4872 128.099 -1259.93 GPRESSAVG: 1073200 638.572 -33.0481 45.3831 -21.3459 613.849 129.561 29.4271 122.142 -1260.8 ENERGY: 1073200 6308.1656 12288.1020 5018.3405 256.1536 -113227.9844 1342.8827 1.9071 0.0000 35255.2138 -52757.2191 308.8843 -88012.4328 -52575.8196 309.9046 -11895.0814 150.1269 456561.7863 3.2623 -2.7926 SMD 1073300 -10.7313 -11.6043 1.37147 0 0 -467.349 PRESSURE: 1073300 -11804.5 266.789 -318.485 266.789 -11228.2 238.09 -333.022 240.223 -13615.3 GPRESSURE: 1073300 201.525 242.297 -66.1679 280.242 651.252 335.007 -98.1298 235.224 -1396.35 PRESSAVG: 1073300 573.829 19.4432 -26.6016 19.4432 588.694 136.512 -40.3214 132.795 -1187.29 GPRESSAVG: 1073300 577.285 20.6226 -31.7417 13.6901 598.082 143.415 -43.0436 130.763 -1196.51 ENERGY: 1073300 6365.1437 12240.7815 5040.0034 237.4241 -113101.0921 1216.7133 1.8602 0.0000 35104.0383 -52895.1275 307.5598 -87999.1658 -52708.2974 308.6614 -12216.0044 -181.1897 457147.6363 -8.2553 -7.0466 SMD 1073400 -10.6983 -11.7273 0.946717 0 0 -437.906 PRESSURE: 1073400 -11981.1 120.077 -23.2083 120.077 -11834.2 200.102 -38.4702 206.031 -13221.7 GPRESSURE: 1073400 194.115 -54.9988 -59.8043 -15.0968 449.787 76.0529 -171.237 124.179 -1176.72 PRESSAVG: 1073400 593.758 -70.5308 -56.2442 -70.5308 615.074 207.362 -72.8995 213.78 -1211 GPRESSAVG: 1073400 594.06 -70.9926 -59.1016 -69.1368 616.168 211.353 -64.6161 206.045 -1205.03 ENERGY: 1073400 6302.0769 12335.0159 4999.7826 250.6699 -113157.2392 1327.7488 2.2936 0.0000 35059.0894 -52880.5621 307.1659 -87939.6516 -52692.3425 308.0244 -12345.7003 -177.6075 457633.9279 -0.7231 1.7334 SMD 1073500 -10.7051 -11.6676 1.19605 0 0 -455.3 PRESSURE: 1073500 -11288.7 175.923 3.28069 175.923 -11635.3 54.1175 -5.28752 64.8655 -13288.7 GPRESSURE: 1073500 990.004 -161.534 5.58643 6.01868 524.029 185.474 -290.296 162.057 -1168.63 PRESSAVG: 1073500 698.436 33.233 -44.6016 33.233 526.26 -11.1625 -55.6082 -0.84214 -1281.2 GPRESSAVG: 1073500 696.272 41.1155 -31.3674 29.751 519.639 -12.5079 -56.5532 -0.583771 -1274.57 ENERGY: 1073500 6336.2855 12308.3111 5012.9947 234.9594 -113265.5816 1457.2996 2.5704 0.0000 35027.5846 -52885.5763 306.8899 -87913.1608 -52703.6802 308.4131 -12070.8782 115.1346 457258.0494 -18.8359 -19.5518 SMD 1073600 -10.6826 -11.4956 1.27609 0 0 -460.93 PRESSURE: 1073600 -11915.2 -157.617 51.9721 -157.617 -11898.4 173.107 45.341 176.362 -12856.6 GPRESSURE: 1073600 399.175 -347.355 225.707 -329.611 510.288 197.934 -10.3091 134.885 -932.486 PRESSAVG: 1073600 581.632 -7.06159 -44.7513 -7.06159 452.523 132.581 -51.5392 138.745 -1137.77 GPRESSAVG: 1073600 571.545 -17.2569 -58.5205 -0.815567 453.065 130.933 -58.8605 149.598 -1137.54 ENERGY: 1073600 6381.1112 12263.0547 5026.5689 241.6195 -113422.2028 1255.2000 1.7361 0.0000 35396.4542 -52856.4582 310.1217 -88252.9124 -52672.6370 308.7507 -12223.4132 -7.6742 456814.9456 -34.5388 -37.6420 SMD 1073700 -10.5072 -11.6629 1.14944 0 0 -452.2 PRESSURE: 1073700 -12097 227.509 -137.17 227.509 -12124 325.198 -144.04 321.777 -13256.4 GPRESSURE: 1073700 395.194 25.5481 -205.633 360.885 274.368 24.513 -104.943 134.632 -1097.05 PRESSAVG: 1073700 631.957 19.3014 -89.8477 19.3014 560.339 136.519 -101.832 138.662 -1090.76 GPRESSAVG: 1073700 638.595 36.7472 -92.2871 23.0919 558.175 138.071 -101.219 126.229 -1100.42 ENERGY: 1073700 6410.5587 12236.3879 5072.2590 245.8910 -113137.6452 1193.0700 2.0927 0.0000 35267.4310 -52709.9548 308.9913 -87977.3859 -52523.2453 310.2567 -12492.4657 -142.4969 456245.9120 33.8438 32.1166 SMD 1073800 -10.6455 -11.4728 1.57674 0 0 -481.958 PRESSURE: 1073800 -11228.4 307.15 -81.6958 307.15 -11613.6 438.705 -92.4247 433.072 -13452.5 GPRESSURE: 1073800 641.023 187.702 12.5403 257.034 286.827 259.494 -209.856 286.498 -1314.86 PRESSAVG: 1073800 632.167 54.0312 -129.08 54.0312 645.323 179.332 -137.5 174.98 -1259.79 GPRESSAVG: 1073800 621.306 43.8164 -122.015 52.9351 643.253 171.386 -126.904 186.561 -1257.65 ENERGY: 1073800 6313.9678 12174.0809 5081.5018 259.0086 -113005.7871 1072.2664 3.5270 0.0000 35326.6543 -52774.7802 309.5102 -88101.4346 -52593.6095 309.6410 -12098.1993 -129.0022 457717.5349 5.9008 2.3031 SMD 1073900 -10.7667 -11.8205 1.83123 0 0 -499.709 PRESSURE: 1073900 -10999.8 271.151 -57.0504 271.151 -11345.9 358.944 -65.8979 348.715 -12779.8 GPRESSURE: 1073900 847.008 191.997 64.978 227.435 764.521 286.536 -18.0988 89.2853 -778.27 PRESSAVG: 1073900 566.097 68.0565 -13.6727 68.0565 526.795 202.976 -21.3877 193.241 -1075.35 GPRESSAVG: 1073900 567.103 67.4525 -14.0551 60.3487 538.338 207.862 -34.8158 179.433 -1075.74 ENERGY: 1073900 6385.1367 12311.6642 5039.8125 249.3932 -112938.6178 1184.4317 4.1497 0.0000 35062.5358 -52701.4940 307.1961 -87764.0298 -52521.8602 309.3484 -11708.4915 277.7529 457347.5095 5.8469 9.9000 SMD 1074000 -10.4804 -11.7235 2.01591 0 0 -512.61 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1074000 -11383.3 99.1062 -260.238 99.1062 -11700.1 242.643 -269.347 237.896 -13373.8 GPRESSURE: 1074000 733.903 38.8236 -53.4901 -78.2534 448.706 126.16 -139.934 268.693 -1371.48 PRESSAVG: 1074000 638.875 159.259 -156.169 159.259 563.424 208.19 -163.917 199.418 -1218.58 GPRESSAVG: 1074000 644.877 154.391 -151.94 162.489 564.33 213.976 -158.355 209.112 -1210.61 TIMING: 1074000 CPU: 24958, 0.023265/step Wall: 24958, 0.023265/step, 31.8343 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1074000 6382.8971 12236.5593 5053.1386 244.8923 -113385.1244 1498.6055 3.8407 0.0000 35271.7821 -52693.4089 309.0294 -87965.1910 -52506.2104 309.3267 -12152.3568 -62.9562 457135.0157 -5.4281 -0.4664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1074000 WRITING COORDINATES TO DCD FILE AT STEP 1074000 WRITING COORDINATES TO RESTART FILE AT STEP 1074000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1074000 FINISHED WRITING RESTART VELOCITIES SMD 1074100 -10.5897 -11.6097 1.61333 0 0 -484.709 PRESSURE: 1074100 -11681.2 550.986 63.807 550.986 -11816.5 292.658 45.5531 310.075 -12627.3 GPRESSURE: 1074100 440.849 26.6172 -37.7157 54.5383 661.911 297.109 -206.565 170.399 -798.752 PRESSAVG: 1074100 612.984 121.81 -65.7609 121.81 461.454 104.795 -77.4645 111.364 -1109.37 GPRESSAVG: 1074100 618.635 125.057 -66.6593 114.657 459.974 102.652 -70.4903 111.659 -1114.27 ENERGY: 1074100 6342.0815 12320.4866 5022.5217 254.9389 -113317.9098 1201.4490 3.0711 0.0000 35480.1839 -52693.1772 310.8553 -88173.3611 -52503.5191 309.9287 -12041.6841 101.3356 457904.5063 -11.6446 -11.8882 SMD 1074200 -10.4589 -11.2482 1.84989 0 0 -501.214 PRESSURE: 1074200 -11945.9 221.256 -266.557 221.256 -12379.5 188.682 -288.175 207.858 -13452.7 GPRESSURE: 1074200 361.755 -120.31 -244.069 -8.34662 372.598 39.8147 -260.435 155.06 -1324.28 PRESSAVG: 1074200 589.343 92.7624 -140.137 92.7624 541.801 131.282 -159.194 146.511 -1111.78 GPRESSAVG: 1074200 582.352 90.1532 -138.494 92.8172 541.866 131.335 -168.492 149.356 -1111.36 ENERGY: 1074200 6464.4928 12245.9918 5013.3968 265.2426 -113216.0206 1094.8752 4.0386 0.0000 35312.3599 -52815.6228 309.3849 -88127.9828 -52630.3572 309.8298 -12592.7006 -196.6416 456818.0693 6.4538 4.2860 SMD 1074300 -10.4027 -11.4473 1.3638 0 0 -467.51 PRESSURE: 1074300 -11439.7 206.294 -210.655 206.294 -11499 144.385 -233.366 154.475 -12962.3 GPRESSURE: 1074300 853.959 89.039 -126.016 -57.9342 751.157 132.715 -116.471 148.261 -1026.48 PRESSAVG: 1074300 648.523 60.0789 -125.099 60.0789 689.3 139.073 -144.791 154.701 -1301.98 GPRESSAVG: 1074300 644.075 64.0011 -121.809 61.7157 674.598 138.135 -141.294 158.633 -1297.93 ENERGY: 1074300 6334.8486 12181.3767 5016.9523 241.3497 -113427.8283 1480.5498 6.8647 0.0000 35248.8476 -52917.0391 308.8285 -88165.8867 -52725.8512 309.7884 -11966.9898 192.8771 456986.4494 11.9484 6.9158 SMD 1074400 -10.8126 -11.3046 1.488 0 0 -476.209 PRESSURE: 1074400 -11435.2 152.06 -205.654 152.06 -11821 86.4016 -218.896 95.6411 -12844.3 GPRESSURE: 1074400 497.161 112.448 15.0862 -0.865989 505.924 137.25 -52.5642 105.29 -808.926 PRESSAVG: 1074400 643.193 191.746 -71.6397 191.746 561.418 113.334 -90.8092 121.844 -1144.03 GPRESSAVG: 1074400 642.495 192.643 -74.5303 194.47 569.178 112.534 -80.9162 126.933 -1157.57 ENERGY: 1074400 6437.4096 12266.8634 4999.1155 225.5098 -113365.2535 1277.9709 5.4726 0.0000 35222.4644 -52930.4474 308.5973 -88152.9118 -52745.1160 309.3563 -12033.4966 64.7197 457288.1810 20.1928 18.0343 SMD 1074500 -10.565 -11.125 1.64155 0 0 -486.947 PRESSURE: 1074500 -10661.7 251.079 -101.884 251.079 -11917.8 406.271 -119.117 421.032 -13008.1 GPRESSURE: 1074500 1088.01 108.222 9.62071 314.616 415.936 211.687 -56.1447 183.16 -941.725 PRESSAVG: 1074500 736.42 222.994 -68.3594 222.994 418.011 164.319 -84.225 176.002 -1113.77 GPRESSAVG: 1074500 745.984 207.711 -63.7677 233.423 425.822 164.823 -99.1496 163.855 -1115.62 ENERGY: 1074500 6455.6643 12037.6053 5003.2270 241.9205 -113364.8629 1411.9791 3.2244 0.0000 35263.4903 -52947.7519 308.9568 -88211.2422 -52771.5203 308.6998 -11862.5150 187.4075 457115.8070 13.5526 18.7295 SMD 1074600 -10.234 -11.1874 1.20871 0 0 -456.943 PRESSURE: 1074600 -11343.7 -4.9708 -109.004 -4.9708 -11439 220.263 -125.221 237.514 -13165.7 GPRESSURE: 1074600 677.27 -160.149 -58.3305 -109.933 542.36 238.811 -0.571767 331.269 -1360.72 PRESSAVG: 1074600 712.772 99.926 26.3821 99.926 464.27 75.1441 10.2925 94.2527 -1172.79 GPRESSAVG: 1074600 711.989 116.269 14.1699 89.1786 462.406 78.1656 16.9966 95.2795 -1168.24 ENERGY: 1074600 6399.7452 12269.9954 5027.4297 268.8451 -113106.1738 1202.6148 3.8951 0.0000 35034.9252 -52898.7234 306.9542 -87933.6485 -52714.0879 308.3956 -11982.7926 -47.0301 457679.0315 1.4162 2.0510 SMD 1074700 -10.5096 -11.525 1.33693 0 0 -465.922 PRESSURE: 1074700 -12059.5 505.765 185.886 505.765 -11661.6 40.7706 182.331 56.7052 -13235 GPRESSURE: 1074700 292.745 355.864 249.09 321.169 538.649 199.864 14.251 194.908 -1118.1 PRESSAVG: 1074700 619.059 138.105 64.1245 138.105 465.577 134.426 53.6357 148.788 -1128.6 GPRESSAVG: 1074700 622.707 130.987 62.3463 143.939 462.281 126.108 54.0584 161.949 -1122.55 ENERGY: 1074700 6453.5209 12160.2719 4919.0202 246.4126 -113334.6572 1253.2257 2.9899 0.0000 35389.4262 -52909.7897 310.0601 -88299.2159 -52722.0969 308.7944 -12318.6938 -95.5700 456660.2286 -14.6548 -12.5219 SMD 1074800 -10.6378 -11.5823 1.23891 0 0 -459.18 PRESSURE: 1074800 -12210.5 302.213 273.124 302.213 -12084.5 322.373 264.829 328.391 -13220 GPRESSURE: 1074800 339.116 245.178 312.538 83.5106 128.834 288.982 268.491 389.037 -1267.15 PRESSAVG: 1074800 514.276 141.166 8.27906 141.166 426.13 79.9885 2.59314 88.4092 -1000.92 GPRESSAVG: 1074800 511.415 142.186 21.8173 135.152 423.839 75.9304 -13.5052 83.0274 -1002.93 ENERGY: 1074800 6271.8277 12236.5709 4998.4938 247.6132 -113224.6058 1157.2424 3.1516 0.0000 35340.0314 -52969.6748 309.6274 -88309.7061 -52785.2663 309.8162 -12505.0276 -266.3998 457312.8482 -20.1704 -22.5596 SMD 1074900 -10.5989 -11.633 1.33186 0 0 -465.708 PRESSURE: 1074900 -12593.6 -122.688 -70.8689 -122.688 -11470.4 63.4369 -74.4544 74.0189 -12962 GPRESSURE: 1074900 180.584 9.69811 69.7245 69.4026 599.878 30.8166 -61.8329 35.6918 -1106.59 PRESSAVG: 1074900 556.583 177.926 60.131 177.926 574.831 76.5404 57.9769 82.0591 -1175.66 GPRESSAVG: 1074900 563.322 189.368 53.0107 178.793 573.733 88.958 74.4392 66.9524 -1181.57 ENERGY: 1074900 6368.5233 12170.1973 5019.9900 236.3775 -113245.4081 1247.3824 1.9403 0.0000 35244.0823 -52956.9150 308.7867 -88200.9973 -52768.8114 310.0230 -12341.9844 -108.7088 457484.6409 -14.7494 -14.8392 SMD 1075000 -10.692 -11.6469 1.44617 0 0 -473.719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1075000 -11337.6 273.078 -127.963 273.078 -11297 -14.8237 -137.218 0.551559 -12308 GPRESSURE: 1075000 1066.74 151.576 -227.327 315.556 916.817 -104.473 -0.140093 20.9957 -356.133 PRESSAVG: 1075000 619.809 132.041 23.6131 132.041 465.14 -48.6421 14.9952 -36.5637 -979.752 GPRESSAVG: 1075000 613.844 122.74 23.538 144.027 458.931 -49.8899 13.2685 -31.2662 -977.788 TIMING: 1075000 CPU: 24981.3, 0.0233008/step Wall: 24981.3, 0.0233008/step, 31.8768 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1075000 6367.3159 12148.4790 5047.0839 239.1334 -113268.4744 1396.6489 2.1421 0.0000 35146.5756 -52921.0956 307.9324 -88067.6712 -52733.7263 307.5305 -11647.5364 542.4734 456441.9678 35.0655 31.6623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1075000 WRITING COORDINATES TO DCD FILE AT STEP 1075000 WRITING COORDINATES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART VELOCITIES SMD 1075100 -10.8606 -11.4158 1.49892 0 0 -477.454 PRESSURE: 1075100 -11759.9 -197.276 -239.835 -197.276 -11737.8 -182.183 -263.842 -167.406 -13283 GPRESSURE: 1075100 509.4 -178.85 -163.988 -65.6611 415.625 -88.6522 -348.834 64.5605 -1234.82 PRESSAVG: 1075100 596.437 158.858 -64.5718 158.858 502.4 -71.4826 -83.3682 -55.7337 -1124.72 GPRESSAVG: 1075100 588.001 159.038 -61.2259 136.978 511.964 -74.3215 -84.4629 -53.8873 -1120.84 ENERGY: 1075100 6197.5192 12126.9650 5014.3758 257.2208 -112974.9078 1117.5956 2.8330 0.0000 35357.7353 -52900.6631 309.7825 -88258.3984 -52710.1333 308.6327 -12260.2219 -103.2641 457879.1366 -8.6274 -6.9578 SMD 1075200 -10.8791 -11.9951 1.4073 0 0 -471.158 PRESSURE: 1075200 -11310.5 38.7598 -168.259 38.7598 -11522.8 -236.519 -174.754 -240.5 -12375.8 GPRESSURE: 1075200 633.686 105.414 -148.042 210.414 680.829 -278.09 -181.27 -422.972 -597.301 PRESSAVG: 1075200 648.947 99.604 -62.007 99.604 399.097 -36.9083 -79.3864 -27.3993 -1087.26 GPRESSAVG: 1075200 645.158 105.02 -71.5731 118.792 402.02 -33.6766 -82.2125 -22.0646 -1088.5 ENERGY: 1075200 6277.3361 12154.6011 5056.3731 250.5592 -113274.7652 1408.7771 3.2162 0.0000 35128.0730 -52995.8295 307.7703 -88123.9025 -52812.6234 308.2612 -11736.3630 239.0714 456897.8347 -13.0710 -13.7738 SMD 1075300 -10.7264 -11.4864 1.6177 0 0 -485.846 PRESSURE: 1075300 -10796.8 -63.4432 150.936 -63.4432 -11808.9 -574.663 138.973 -582.087 -13027 GPRESSURE: 1075300 1075.64 -26.1472 26.3637 -143.821 761.919 -333.333 110.29 -196.973 -1065.38 PRESSAVG: 1075300 616.661 161.598 32.2611 161.598 503.126 -156.697 22.3511 -158.582 -1078.57 GPRESSAVG: 1075300 627.345 154.032 40.9554 160.628 501.829 -159.209 22.647 -151.92 -1075.71 ENERGY: 1075300 6387.9175 12275.3028 5078.8798 249.8335 -113321.9737 1395.1917 4.9604 0.0000 34993.0273 -52936.8607 306.5871 -87929.8880 -52752.0476 308.1052 -11877.5638 257.3906 456987.1540 13.7385 17.8227 SMD 1075400 -11.1059 -11.6938 1.54226 0 0 -480.674 PRESSURE: 1075400 -11413.6 227.161 290.181 227.161 -12301.8 -2.54818 283.585 -13.5548 -13033.9 GPRESSURE: 1075400 901.749 88.35 197.031 267.327 352.867 89.5462 290.282 -26.9293 -910.322 PRESSAVG: 1075400 667.707 247.333 53.4162 247.333 432.796 86.1625 49.751 75.4512 -1077.82 GPRESSAVG: 1075400 663.179 243.334 44.7805 242.469 445.147 87.5387 54.825 70.1821 -1081.99 ENERGY: 1075400 6317.7350 12175.2100 4986.2600 237.8835 -113055.0139 1188.2198 4.5494 0.0000 35172.3054 -52972.8507 308.1579 -88145.1561 -52789.7355 308.5706 -12249.7732 114.7647 456976.9548 7.5610 8.7799 SMD 1075500 -10.8718 -11.5772 1.39668 0 0 -470.629 PRESSURE: 1075500 -11196 236.218 264.939 236.218 -12167.7 -191.026 261.685 -184.611 -13240.3 GPRESSURE: 1075500 1038.59 360.242 -51.8975 251.574 591.994 161.839 73.0082 34.177 -1018.31 PRESSAVG: 1075500 666.324 158.201 -21.9578 158.201 437.692 -13.8966 -25.8239 -17.1491 -1078.33 GPRESSAVG: 1075500 671.189 172.37 -9.54383 148.13 424.116 -16.5804 -33.2937 -14.9109 -1078.41 ENERGY: 1075500 6378.8083 12136.5137 4974.6230 226.1134 -113233.3414 1250.5979 2.5137 0.0000 35312.3487 -52951.8226 309.3848 -88264.1713 -52767.5159 308.2475 -12201.3637 204.0920 456245.9332 8.5633 5.6309 SMD 1075600 -10.8821 -11.3289 1.69261 0 0 -491.259 PRESSURE: 1075600 -11488.4 285.444 193.701 285.444 -12213.4 -171.314 197.057 -164.617 -13907.2 GPRESSURE: 1075600 707.76 83.5438 16.6641 166.828 229.032 -31.1917 10.9242 60.4005 -1612.9 PRESSAVG: 1075600 782.124 122.048 -37.4116 122.048 435.72 3.16438 -31.0333 3.35068 -1192.83 GPRESSAVG: 1075600 767.33 123.385 -42.4287 126.45 433.614 5.0819 -35.2211 -0.682824 -1181.71 ENERGY: 1075600 6278.6961 12381.8224 5042.0701 252.8321 -113598.6596 1532.7782 2.5146 0.0000 35043.7388 -53064.2073 307.0314 -88107.9461 -52879.8208 309.1046 -12536.3554 -225.3685 457262.8760 8.3379 6.4105 SMD 1075700 -11.0985 -11.7862 1.2989 0 0 -463.974 PRESSURE: 1075700 -11650.3 149.751 37.5351 149.751 -11627.4 -155.354 39.4861 -149.146 -12838.4 GPRESSURE: 1075700 698.428 62.7406 -2.80549 116.521 815.366 -124.111 -106.573 -112.604 -599.684 PRESSAVG: 1075700 737.081 68.5482 54.8167 68.5482 452.534 -1.78 59.2484 2.34774 -1196.72 GPRESSAVG: 1075700 747.555 63.199 60.4606 81.0234 454.621 -4.90826 76.8715 -5.19269 -1203.61 ENERGY: 1075700 6231.5808 12307.6579 5034.9199 257.5241 -113473.1907 1481.4011 4.3230 0.0000 35021.4024 -53134.3815 306.8357 -88155.7839 -52951.6684 308.8882 -12038.6727 304.7035 456639.3336 -2.3672 -0.4769 SMD 1075800 -10.9349 -11.7964 1.67574 0 0 -490.226 PRESSURE: 1075800 -11577.9 24.6463 57.9009 24.6463 -11809.1 -204.157 49.5892 -191.23 -13493.6 GPRESSURE: 1075800 363.861 30.6366 26.538 -131.205 315.995 -226.707 -27.5225 -123.118 -1367.85 PRESSAVG: 1075800 762.092 19.5422 34.3208 19.5422 398.569 -72.536 29.4872 -60.9209 -1122.38 GPRESSAVG: 1075800 754.051 20.522 31.6748 10.8192 392.117 -76.6596 27.4518 -40.2866 -1123.82 ENERGY: 1075800 6317.6452 12226.0352 4996.3186 239.1492 -113492.5774 1347.4624 4.0080 0.0000 35202.3744 -53159.5843 308.4213 -88361.9587 -52966.6396 308.4818 -12293.5456 -229.3328 457377.9191 12.7597 7.4497 SMD 1075900 -10.62 -11.5882 1.52861 0 0 -480.073 PRESSURE: 1075900 -11371.6 -201.077 -401.255 -201.077 -12095.5 -60.9077 -400.822 -56.2442 -12867.7 GPRESSURE: 1075900 923.108 -11.5371 -308.257 -145.656 304.343 -119.019 -266.324 -21.3201 -832.233 PRESSAVG: 1075900 775.658 17.6206 -30.9799 17.6206 432.745 49.2868 -30.9236 57.2016 -1163.56 GPRESSAVG: 1075900 782.391 22.8098 -34.9422 22.2265 434.976 54.3598 -30.0772 40.6638 -1156.8 ENERGY: 1075900 6427.0848 12325.6340 4987.8510 234.1469 -113767.8618 1607.3062 4.0229 0.0000 35105.8063 -53076.0097 307.5752 -88181.8160 -52899.0616 308.0368 -12111.6193 131.7396 458218.1866 14.9489 20.1898 SMD 1076000 -10.9004 -11.8161 1.40871 0 0 -471.811 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1076000 -11174.4 -213.278 -163.324 -213.278 -12062.6 153.786 -163.986 171.121 -13359.6 GPRESSURE: 1076000 685.691 -26.8942 -173.76 -149.371 194.94 166.47 -190.4 39.1531 -1354.9 PRESSAVG: 1076000 734.471 38.9957 -2.1903 38.9957 399.122 -31.035 -3.9496 -23.3576 -1130.54 GPRESSAVG: 1076000 732.335 27.7963 0.826684 47.6812 406.792 -30.7456 -6.13296 -25.8062 -1142.42 TIMING: 1076000 CPU: 25004.7, 0.0234283/step Wall: 25004.7, 0.0234283/step, 32.0447 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1076000 6444.4555 12286.1179 4987.7536 252.6247 -113421.6190 1293.1441 3.1137 0.0000 35163.9544 -52990.4553 308.0847 -88154.4096 -52810.1211 309.1239 -12198.8486 -158.0909 457345.6655 1.0159 -1.0965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1076000 WRITING COORDINATES TO DCD FILE AT STEP 1076000 WRITING COORDINATES TO RESTART FILE AT STEP 1076000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1076000 FINISHED WRITING RESTART VELOCITIES SMD 1076100 -10.6759 -11.501 1.21619 0 0 -458.505 PRESSURE: 1076100 -11573.5 -174.225 -265.927 -174.225 -11786.5 100.127 -271.13 122.448 -13594.1 GPRESSURE: 1076100 736.235 -31.211 -9.90206 -89.833 472.308 124.71 -117.19 83.0316 -1391.94 PRESSAVG: 1076100 762.991 83.6563 -83.5841 83.6563 464.505 -13.7297 -87.9285 8.87422 -1139.03 GPRESSAVG: 1076100 758.082 82.7011 -85.8803 79.0121 464.946 -7.58141 -77.5954 12.5619 -1130 ENERGY: 1076100 6336.8123 12208.3469 5029.2390 242.2823 -113369.0459 1364.3017 3.4249 0.0000 35151.7820 -53032.8567 307.9781 -88184.6387 -52849.1657 308.3912 -12318.0067 -61.1329 457048.3748 29.4888 31.0102 SMD 1076200 -10.7874 -11.616 1.56708 0 0 -482.954 PRESSURE: 1076200 -10908.7 -324.955 -303.129 -324.955 -11823.2 132.604 -311.426 156.275 -12946.6 GPRESSURE: 1076200 1085.52 -108.216 -139.147 0.581168 553.856 69.4799 -268.881 147.753 -965.432 PRESSAVG: 1076200 706.883 -13.696 -0.430103 -13.696 387.627 23.9585 -0.808504 43.626 -1177.62 GPRESSAVG: 1076200 711.632 -9.25121 3.99111 -31.1295 393.844 21.2177 -12.6042 48.1118 -1181.18 ENERGY: 1076200 6363.8019 12134.8424 4955.8125 250.3060 -113410.3475 1457.2084 4.9721 0.0000 35179.5548 -53063.8494 308.2214 -88243.4042 -52880.9441 308.4253 -11892.8332 224.6484 456794.3684 -27.7023 -25.2357 LDB: ============= START OF LOAD BALANCING ============== 25053.8 LDB: ============== END OF LOAD BALANCING =============== 25053.8 SMD 1076300 -10.8331 -11.6872 1.45551 0 0 -475.272 PRESSURE: 1076300 -11442.9 -367.227 -200.815 -367.227 -12061.6 -94.2452 -203.311 -80.2891 -12942.5 GPRESSURE: 1076300 626.77 -29.0013 102.364 -34.8867 337.798 61.8131 35.9795 -59.8456 -1149.93 PRESSAVG: 1076300 566.481 -3.38614 -109.092 -3.38614 481.143 -70.5262 -112.384 -50.1519 -1038.69 GPRESSAVG: 1076300 566.931 -8.51221 -106.958 5.27822 474.998 -84.8237 -102.267 -40.0605 -1041.2 ENERGY: 1076300 6298.6263 12194.7704 5008.0226 249.8748 -113057.8793 1126.6004 3.9595 0.0000 35157.6836 -53018.3417 308.0298 -88176.0253 -52838.8400 308.9644 -12149.0103 -61.7880 457173.6848 2.9792 0.2427 LDB: ============= START OF LOAD BALANCING ============== 25056.1 LDB: TIME 25056.1 LOAD: AVG 1.53511 MAX 1.58751 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2538 LDB: TIME 25056.1 LOAD: AVG 1.53511 MAX 1.58751 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2538 LDB: ============== END OF LOAD BALANCING =============== 25056.1 SMD 1076400 -11.0956 -11.6086 1.37286 0 0 -469.599 PRESSURE: 1076400 -11900.8 112.816 -352.142 112.816 -12145.4 -297.14 -357.119 -283.733 -13397.1 GPRESSURE: 1076400 435.539 128.58 -39.7418 79.1637 248.414 -140.926 -51.8798 -58.563 -1239.61 PRESSAVG: 1076400 686.308 -22.5984 -51.1995 -22.5984 448.944 -111.875 -56.9939 -97.3234 -1141.67 GPRESSAVG: 1076400 682.204 -19.6419 -60.4034 -30.9421 453.773 -93.174 -66.2698 -106.868 -1137.58 ENERGY: 1076400 6445.6653 12238.4289 5060.8093 249.6647 -113525.9818 1462.7551 6.0365 0.0000 35107.6513 -52954.9707 307.5914 -88062.6220 -52772.5323 308.3542 -12481.1209 -185.2189 457155.8302 -2.1403 -0.5346 SMD 1076500 -10.8407 -11.6433 1.4304 0 0 -473.666 PRESSURE: 1076500 -11797.7 -107.388 -57.6526 -107.388 -11267.2 -81.9638 -66.6174 -73.4846 -12879.3 GPRESSURE: 1076500 591.887 -206.29 159.864 -0.932882 785.229 58.3935 -3.44951 139.128 -1052.28 PRESSAVG: 1076500 605.085 -63.1113 -42.4976 -63.1113 448.321 -105.415 -50.7805 -97.0472 -1060.72 GPRESSAVG: 1076500 611.286 -60.8009 -33.4025 -64.6709 449.532 -112.064 -54.0549 -95.5294 -1057.04 ENERGY: 1076500 6357.3249 12272.9686 5037.9377 249.2998 -113574.6839 1399.4448 5.3551 0.0000 35289.2515 -52963.1015 309.1825 -88252.3530 -52784.4421 308.8402 -11981.4041 108.2797 456182.1714 -2.4370 1.2607 SMD 1076600 -10.7589 -11.6472 1.46265 0 0 -475.976 PRESSURE: 1076600 -10976 -305.644 -183.744 -305.644 -11443.4 -132.513 -194.532 -127.278 -12702.7 GPRESSURE: 1076600 1178.39 -140.678 -66.6475 -327.899 944.197 -173.899 -186.717 -238.858 -652.306 PRESSAVG: 1076600 569.612 -29.3742 19.3254 -29.3742 408.639 -88.6371 10.4682 -78.8509 -1050.6 GPRESSAVG: 1076600 568.144 -24.2369 22.9062 -27.5394 403.662 -89.3674 10.9045 -70.2989 -1061.26 ENERGY: 1076600 6322.9115 12158.6890 5050.1293 250.9546 -113317.7922 1355.1331 3.4856 0.0000 35305.5648 -52870.9242 309.3254 -88176.4890 -52685.0382 309.2911 -11707.3599 490.0924 456970.5166 -24.1157 -29.8165 SMD 1076700 -11.0737 -11.8618 1.24683 0 0 -461.051 PRESSURE: 1076700 -11511.5 115.409 56.5315 115.409 -11773.3 86.1872 34.6246 97.2306 -13569.8 GPRESSURE: 1076700 585.555 86.5124 116.78 -52.4978 569.828 27.905 -45.3065 71.0322 -1228.48 PRESSAVG: 1076700 666.09 1.71659 67.4264 1.71659 483.203 -33.1585 50.4223 -23.3955 -1195.24 GPRESSAVG: 1076700 659.628 1.55335 60.737 12.643 479.08 -25.7356 47.8857 -35.931 -1179.56 ENERGY: 1076700 6319.7103 12241.1308 5008.0759 253.0066 -113248.7683 1346.0365 3.4570 0.0000 35197.1061 -52880.2451 308.3752 -88077.3512 -52690.9585 309.7692 -12284.8530 -24.3640 456910.6064 -15.3158 -13.6175 SMD 1076800 -10.6656 -11.7651 1.01337 0 0 -444.9 PRESSURE: 1076800 -11851.7 238.882 31.354 238.882 -11426.3 74.6913 14.2894 75.809 -13810.3 GPRESSURE: 1076800 359.561 176 -161.353 129.386 611.981 84.2361 -306.635 4.20579 -1395.26 PRESSAVG: 1076800 725.951 66.0674 59.8317 66.0674 493.051 -106.489 41.0416 -100.595 -1220.73 GPRESSAVG: 1076800 725.024 57.7 66.5911 65.1567 498.854 -123.401 29.3726 -94.5878 -1227.29 ENERGY: 1076800 6322.0911 12191.0362 5026.7126 257.1053 -112952.0549 1065.6055 3.7359 0.0000 35168.6340 -52917.1343 308.1257 -88085.7683 -52724.0357 308.8852 -12362.7609 -141.2384 456526.3091 -0.5766 -1.1362 SMD 1076900 -11.0007 -11.5311 1.19954 0 0 -457.904 PRESSURE: 1076900 -12247.5 33.9887 202.258 33.9887 -11697.9 38.5434 181.738 46.4897 -13525.5 GPRESSURE: 1076900 168.897 139.244 -23.9465 1.53211 462.043 47.2542 -81.4949 50.3432 -1265.29 PRESSAVG: 1076900 776.19 -29.8571 28.0095 -29.8571 477.223 26.8836 6.31348 31.5949 -1127.99 GPRESSAVG: 1076900 783.911 -28.7651 18.6469 -27.7391 469.451 32.7296 19.1862 30.8705 -1132.34 ENERGY: 1076900 6321.8867 12246.4467 5004.8948 255.1932 -112815.3374 916.0662 3.9945 0.0000 35282.9862 -52783.8691 309.1276 -88066.8553 -52591.2667 308.3765 -12490.2979 -211.4503 457716.8651 41.8075 40.3397 SMD 1077000 -11.1692 -11.9049 1.1881 0 0 -457.179 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1077000 -11247.8 -326.331 -105.372 -326.331 -11705.7 -216.706 -125.262 -204.56 -13069.3 GPRESSURE: 1077000 883.196 72.3336 -172.996 -153.432 438.44 -185.76 -34.3578 -69.9326 -1090.07 PRESSAVG: 1077000 652.866 9.64535 168.333 9.64535 516.614 -44.7567 150.644 -32.8624 -1144.23 GPRESSAVG: 1077000 647.13 17.0575 163.782 16.0873 516.115 -37.3041 158.256 -37.8362 -1139.98 TIMING: 1077000 CPU: 25028, 0.0232992/step Wall: 25028, 0.0232992/step, 31.8617 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1077000 6373.0931 12240.9666 5072.6297 249.0062 -113005.7026 1138.7159 4.9329 0.0000 35113.5418 -52812.8164 307.6430 -87926.3581 -52629.6643 309.1812 -12007.5710 77.1875 456437.6510 8.4166 7.7542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1077000 WRITING COORDINATES TO DCD FILE AT STEP 1077000 WRITING COORDINATES TO RESTART FILE AT STEP 1077000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1077000 FINISHED WRITING RESTART VELOCITIES SMD 1077100 -11.243 -11.3898 1.269 0 0 -462.869 PRESSURE: 1077100 -11188.4 -374.647 297.095 -374.647 -11801.3 164.823 293.477 161.187 -13129.3 GPRESSURE: 1077100 874.434 -182.83 215.601 -1.81938 287.534 231.711 174.512 171.132 -1167.82 PRESSAVG: 1077100 747.272 -2.46765 45.6939 -2.46765 501.755 32.4415 34.6912 35.375 -1262.36 GPRESSAVG: 1077100 748.688 -9.95168 56.8926 -8.2085 509.708 33.3377 29.9201 36.2572 -1265.24 ENERGY: 1077100 6335.3000 12238.7106 5039.6827 230.4584 -113063.0046 1205.1755 3.9770 0.0000 35200.3377 -52809.3628 308.4035 -88009.7004 -52627.7894 308.4418 -12039.6710 -1.9495 455661.9206 -4.4428 -2.2807 SMD 1077200 -10.6286 -11.4657 1.10307 0 0 -451.41 PRESSURE: 1077200 -11409.2 -364.364 22.4952 -364.364 -11939.1 -178.03 31.1706 -189.914 -12794.1 GPRESSURE: 1077200 826.18 -195.575 207.218 -115.967 347.06 38.1937 55.7779 50.295 -734.24 PRESSAVG: 1077200 688.652 -6.84302 54.9613 -6.84302 283.901 62.4613 59.6706 54.2236 -1045.32 GPRESSAVG: 1077200 695.5 -0.579541 59.7076 -7.39136 281.366 56.5922 57.3557 54.3355 -1039.02 ENERGY: 1077200 6350.5546 12144.0507 5053.0640 262.2486 -112727.7420 989.0700 4.2890 0.0000 35079.6803 -52844.7848 307.3463 -87924.4650 -52659.5826 308.6991 -12047.5024 146.3333 457123.6889 -24.2547 -20.7181 SMD 1077300 -10.4746 -11.2452 1.20041 0 0 -458.242 PRESSURE: 1077300 -11973.2 -456.652 -229.284 -456.652 -11803.2 -53.3375 -222.018 -66.5516 -13070.3 GPRESSURE: 1077300 403.294 -366.365 -140.66 -265.463 656.176 12.0676 -34.9657 -8.80999 -1078.11 PRESSAVG: 1077300 634.693 -25.7355 -39.0471 -25.7355 456.04 -141.269 -28.8209 -158.713 -1146.84 GPRESSAVG: 1077300 632.066 -37.4161 -46.1352 -31.7872 454.221 -131.503 -25.1327 -150.55 -1148.47 ENERGY: 1077300 6436.1577 12138.8662 4994.4396 237.1129 -113111.6440 1238.7116 3.1999 0.0000 35197.0682 -52866.0879 308.3748 -88063.1561 -52685.8394 308.4111 -12282.2717 -6.2136 456734.0325 -18.7024 -20.7263 SMD 1077400 -10.8437 -11.6455 1.07892 0 0 -449.871 PRESSURE: 1077400 -12196.5 -546.979 -333.361 -546.979 -11762.2 -2.93672 -326.16 -15.3116 -13461.2 GPRESSURE: 1077400 366.29 -244.014 -292.7 -249.974 523.799 158.452 -66.674 123.362 -1285.17 PRESSAVG: 1077400 656.536 -13.8331 -6.93103 -13.8331 484.627 -69.1744 -0.53685 -79.7871 -1122.07 GPRESSAVG: 1077400 656.465 -2.99124 -7.53341 4.40379 487.734 -68.2916 1.55887 -89.8323 -1127.64 ENERGY: 1077400 6291.8673 12235.9489 5028.8444 229.2543 -113037.6563 1059.3753 3.1459 0.0000 35354.6867 -52834.5334 309.7558 -88189.2201 -52646.3488 308.2874 -12473.2973 -131.6937 456324.4188 6.3640 5.5183 SMD 1077500 -10.6559 -11.4784 1.35803 0 0 -469.333 PRESSURE: 1077500 -11663.4 -189.139 273.466 -189.139 -12020.9 -192.517 277.103 -202.487 -13707 GPRESSURE: 1077500 775.164 -182.731 284.138 40.9499 310.425 38.4874 195.509 -34.3914 -1506.75 PRESSAVG: 1077500 672.076 3.54692 78.6045 3.54692 511.322 -147.99 87.8193 -161.203 -1177.97 GPRESSAVG: 1077500 677.573 5.59118 73.9338 -2.53203 505.655 -159.152 87.5528 -151.143 -1173.78 ENERGY: 1077500 6309.3709 12247.4410 5010.2876 240.8659 -112975.2889 1194.0380 2.1754 0.0000 35214.8769 -52756.2333 308.5308 -87971.1102 -52570.6394 309.7330 -12463.7735 -140.3879 456960.5751 1.8095 3.1506 SMD 1077600 -10.6582 -11.5771 1.42651 0 0 -474.16 PRESSURE: 1077600 -11190.5 -183.649 -69.9743 -183.649 -11583 -57.9655 -69.8844 -60.7327 -12982.1 GPRESSURE: 1077600 794.344 -90.4883 41.1388 -14.2237 392.919 42.8006 37.7449 71.1345 -1035.09 PRESSAVG: 1077600 672.349 2.59334 32.0887 2.59334 404.408 -35.7051 36.2273 -41.942 -1106.16 GPRESSAVG: 1077600 663.266 -4.00599 37.9022 -9.3987 397.572 -30.5243 27.0888 -45.5545 -1109.64 ENERGY: 1077600 6344.9812 12252.3455 5008.1202 244.8313 -112994.0878 1171.8362 1.3398 0.0000 35387.2369 -52583.3967 310.0410 -87970.6336 -52397.3153 309.3116 -11918.5103 50.7229 457848.5377 -9.8015 -16.2684 SMD 1077700 -11.0009 -11.3912 1.04163 0 0 -447.488 PRESSURE: 1077700 -11069.6 123.608 81.2606 123.608 -11657.5 -112.517 70.4815 -105.048 -12747 GPRESSURE: 1077700 821.634 -7.33197 95.4086 187.712 284.642 -147.422 -69.2833 44.4048 -998.321 PRESSAVG: 1077700 687.257 -31.1838 -6.52737 -31.1838 486.06 -71.7008 -10.7661 -68.6205 -1129.91 GPRESSAVG: 1077700 691.095 -30.2519 -13.6836 -26.2284 488.682 -76.3304 -5.60676 -71.1105 -1136.64 ENERGY: 1077700 6402.7379 12192.9738 5020.6640 236.4378 -113092.3593 1207.8031 1.4490 0.0000 35400.9874 -52629.3063 310.1614 -88030.2937 -52439.6946 310.0569 -11824.6976 35.9849 457595.1334 14.4700 14.3790 SMD 1077800 -10.8188 -11.3898 1.08346 0 0 -450.465 PRESSURE: 1077800 -10920.1 287.388 111.301 287.388 -11360.3 -223.789 96.7225 -226.965 -13221.8 GPRESSURE: 1077800 924.968 214.463 77.297 177.942 371.337 81.2726 -19.872 188.288 -1377.9 PRESSAVG: 1077800 729.534 58.0218 89.2378 58.0218 502.798 -96.4934 76.1269 -95.6473 -1235.03 GPRESSAVG: 1077800 731.885 68.1739 95.0752 58.1183 518.177 -100.631 82.4603 -90.4327 -1226.93 ENERGY: 1077800 6370.3574 12256.8379 5016.2416 230.1277 -112998.5951 1118.2920 2.6007 0.0000 35386.8061 -52617.3316 310.0372 -88004.1377 -52427.0281 309.6658 -11834.0372 -27.1974 457531.2005 -0.8991 7.7106 SMD 1077900 -10.7071 -11.5489 1.61831 0 0 -487.695 PRESSURE: 1077900 -11618 95.6639 -42.0844 95.6639 -11712 -240.513 -67.8031 -248.069 -12987.8 GPRESSURE: 1077900 555.106 120.444 2.48787 -59.2284 790.085 -145.595 -60.168 -65.2915 -1040.41 PRESSAVG: 1077900 654.141 14.3716 45.2994 14.3716 497.359 -123.541 23.4519 -128.072 -1204.05 GPRESSAVG: 1077900 655.379 14.0041 50.3695 12.0008 498.04 -109.79 14.6989 -138.141 -1196.38 ENERGY: 1077900 6362.8868 12186.7806 4972.4422 245.4968 -113037.0246 1217.5410 3.6904 0.0000 35456.0372 -52592.1497 310.6437 -88048.1869 -52400.2013 309.8351 -12105.9510 101.5946 456730.1634 -17.5154 -14.3215 SMD 1078000 -10.5361 -11.4832 1.5664 0 0 -484.158 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1078000 WRITING COORDINATES TO RESTART FILE AT STEP 1078000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1078000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1078000 -11591.4 -64.829 -133.282 -64.829 -12328.5 50.0883 -160.771 49.7862 -13161.2 GPRESSURE: 1078000 907.686 -27.5504 -178.883 27.4855 439.906 -124.764 -282.79 -74.9377 -1043.53 PRESSAVG: 1078000 702.846 -59.8597 7.47799 -59.8597 482.364 50.773 -19.6962 47.4481 -1155.85 GPRESSAVG: 1078000 702.535 -79.9168 -7.30242 -50.7821 476.432 45.7157 -14.211 46.0571 -1159.42 TIMING: 1078000 CPU: 25051.3, 0.0233167/step Wall: 25051.3, 0.0233167/step, 31.8791 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1078000 6372.2879 12237.1953 4982.1872 253.3706 -113042.7825 1279.9793 4.7079 0.0000 35253.8572 -52659.1970 308.8724 -87913.0542 -52473.4088 309.8836 -12360.4017 101.3538 456135.9931 9.7880 6.5164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1078000 SMD 1078100 -10.9089 -11.6396 1.39826 0 0 -472.545 PRESSURE: 1078100 -11300.7 -423.217 -309.307 -423.217 -12732.8 -109.868 -331.433 -112.889 -13553.3 GPRESSURE: 1078100 333.258 -255.133 -142.658 -433.017 -83.0653 -161.511 -241.505 -24.3336 -1546.47 PRESSAVG: 1078100 746.732 -90.4332 -24.0662 -90.4332 325.497 -17.8689 -54.1725 -18.5222 -1138.75 GPRESSAVG: 1078100 741.832 -76.4585 -16.8049 -96.6894 326.197 -21.4271 -60.1308 -14.6766 -1146.41 ENERGY: 1078100 6431.2908 12412.1285 5020.1787 256.5320 -112872.3577 908.8295 3.3620 0.0000 35067.5889 -52772.4474 307.2404 -87840.0363 -52594.4891 309.4563 -12528.9427 -432.0914 456603.4712 -22.1741 -26.1263 SMD 1078200 -10.7223 -11.485 1.23574 0 0 -461.322 PRESSURE: 1078200 -11544.8 39.9978 -193.677 39.9978 -12665.1 29.8533 -210.664 22.8657 -13801.1 GPRESSURE: 1078200 540.431 -33.1928 -130.198 34.6077 82.4601 -51.9691 -182.179 -15.3598 -1565.98 PRESSAVG: 1078200 719.035 -17.5318 -15.886 -17.5318 487.632 22.6098 -36.052 16.2669 -1165.18 GPRESSAVG: 1078200 714.284 -18.8455 -13.8567 -12.0687 486.543 19.1584 -32.3358 27.7695 -1167.38 ENERGY: 1078200 6374.2264 12349.6890 5030.0263 253.1145 -113066.7646 945.7402 2.8512 0.0000 35391.6948 -52719.4222 310.0800 -88111.1169 -52528.8366 310.5648 -12670.3126 -314.3643 456307.8529 13.8274 11.1496 SMD 1078300 -10.7147 -11.708 1.66401 0 0 -491.148 PRESSURE: 1078300 -11300.8 169.154 -34.2333 169.154 -11775.4 -160.296 -46.5882 -167.953 -12403.6 GPRESSURE: 1078300 832.286 8.15631 30.7758 19.4097 800.456 -178.46 -10.36 -231.025 -399.492 PRESSAVG: 1078300 631.672 -17.7019 -38.0896 -17.7019 462.578 -64.3743 -54.3935 -69.0745 -1130.24 GPRESSAVG: 1078300 632.143 -28.1423 -36.5426 -11.0566 463.244 -54.1526 -60.9679 -76.7696 -1132.17 ENERGY: 1078300 6293.0224 12189.6017 4988.5567 247.1774 -113111.9792 1179.2947 2.7261 0.0000 35506.4820 -52705.1184 311.0857 -88211.6004 -52514.9780 310.1421 -11826.6135 411.0834 456241.6427 -11.9960 -12.2614 SMD 1078400 -11.1348 -11.4273 1.42951 0 0 -474.924 PRESSURE: 1078400 -10898 -482.426 -113.22 -482.426 -11957.6 290.843 -137.368 286.976 -13051.3 GPRESSURE: 1078400 620.402 -388.602 -27.2403 -369.329 223.37 257.872 79.5006 248.353 -1285.63 PRESSAVG: 1078400 640.907 -30.677 -86.775 -30.677 408.118 46.0632 -105.264 42.7325 -1064.88 GPRESSAVG: 1078400 643.185 -19.1058 -91.9332 -36.0761 402.599 33.633 -98.0527 42.0625 -1065.17 ENERGY: 1078400 6250.7181 12365.8077 5042.7782 259.2891 -113018.7327 1093.9949 2.6232 0.0000 35205.4746 -52798.0470 308.4485 -88003.5216 -52612.3346 310.0926 -11968.9753 -147.2857 458054.7114 -5.2842 -6.4635 SMD 1078500 -10.6426 -11.6736 1.89049 0 0 -507.022 PRESSURE: 1078500 -11644.1 -67.8921 51.3354 -67.8921 -12023.1 421.499 42.7856 412.08 -13084.6 GPRESSURE: 1078500 339.357 86.9646 131.678 10.2258 232.644 248.392 -76.3501 253.124 -1340.88 PRESSAVG: 1078500 726.162 8.37304 -21.4808 8.37304 424.384 48.8853 -44.0761 44.8007 -1140.2 GPRESSAVG: 1078500 727.769 4.54901 -13.8579 2.45521 437.211 44.5742 -54.6451 39.1446 -1135.38 ENERGY: 1078500 6327.5595 12328.7673 5095.5816 255.0179 -113110.2189 1128.8032 1.7983 0.0000 35323.4185 -52649.2726 309.4818 -87972.6911 -52468.8736 310.1888 -12250.5869 -256.2922 457872.7557 3.4473 9.8655 SMD 1078600 -10.7476 -11.5154 1.81725 0 0 -502.003 PRESSURE: 1078600 -11649.9 -273.687 -169.519 -273.687 -11626.6 127.113 -180.275 124.471 -13358.9 GPRESSURE: 1078600 492.037 -92.0596 58.3714 50.2697 576.408 3.95293 28.6493 -37.7268 -1398.72 PRESSAVG: 1078600 748.732 -126.084 -122.006 -126.084 309.793 77.0297 -134.915 71.2311 -1057.89 GPRESSAVG: 1078600 756.105 -128.082 -132.491 -126.838 309.011 84.137 -140.047 69.6503 -1062.23 ENERGY: 1078600 6224.9953 12354.2350 5029.6132 261.2599 -113050.4681 1144.7330 2.8119 0.0000 35382.1877 -52650.6320 309.9967 -88032.8197 -52454.9047 310.3902 -12211.7833 -110.0924 457931.0724 0.2108 0.9612 SMD 1078700 -10.8969 -11.4756 1.50711 0 0 -480.525 PRESSURE: 1078700 -11212.4 -217.986 -187.643 -217.986 -12156.3 131.252 -193.97 127.001 -12790.7 GPRESSURE: 1078700 898.535 -70.9257 -25.1319 -157.996 367.849 -170.025 -217.648 -57.1158 -836.465 PRESSAVG: 1078700 805.954 30.8928 -11.2722 30.8928 485.307 87.5767 -20.5507 83.6495 -1252 GPRESSAVG: 1078700 808.759 31.4336 -5.00551 28.0766 471.031 92.2375 -13.955 84.3988 -1252.99 ENERGY: 1078700 6342.0212 12323.7866 5079.3403 264.3947 -113100.8729 1176.8001 2.7417 0.0000 35340.9004 -52570.8877 309.6350 -87911.7881 -52390.6505 310.4155 -12053.1361 143.3065 456910.9186 13.0856 8.9338 SMD 1078800 -10.7954 -11.4918 2.02073 0 0 -516.28 PRESSURE: 1078800 -11444.9 96.5485 4.17859 96.5485 -12055.8 126.207 -6.35083 115.005 -13748.9 GPRESSURE: 1078800 657.453 -93.0246 261.666 -72.5438 221.52 -12.5492 10.2427 -64.0222 -1430.86 PRESSAVG: 1078800 796.808 -22.9786 19.2872 -22.9786 328.38 70.4302 11.2589 66.7699 -1190.73 GPRESSAVG: 1078800 780.239 -23.9215 15.7288 -26.8397 340.452 73.7977 16.7023 75.7124 -1185.76 ENERGY: 1078800 6278.3261 12165.8100 5057.2949 255.5492 -113049.1509 1196.7971 2.6285 0.0000 35408.6670 -52684.0781 310.2287 -88092.7451 -52493.5447 309.8627 -12416.5441 -183.9614 456951.3740 -21.8484 -21.6909 SMD 1078900 -10.5926 -11.5083 1.43629 0 0 -475.743 PRESSURE: 1078900 -11549.2 -111.549 141.208 -111.549 -11968.7 -93.222 134.082 -105.543 -13639.8 GPRESSURE: 1078900 570.409 -103.233 126.49 -86.6579 250.483 -147.957 154.496 -103.885 -1545.69 PRESSAVG: 1078900 767.862 68.8021 156.894 68.8021 476.538 76.9504 147.539 66.9921 -1300.43 GPRESSAVG: 1078900 769.333 79.5441 158.986 58.8099 473.172 74.329 135.56 56.9118 -1296.47 ENERGY: 1078900 6374.7367 12280.0739 5084.4804 244.4351 -112980.4711 1036.2341 2.0435 0.0000 35279.7816 -52678.6858 309.0995 -87958.4674 -52499.8197 310.1521 -12385.9082 -241.5990 455766.3754 -18.6757 -17.9873 SMD 1079000 -10.7368 -11.3832 1.44341 0 0 -476.307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1079000 -12414.1 333.959 -300.386 333.959 -11564.6 219.839 -301.25 212.218 -13306.3 GPRESSURE: 1079000 115.456 345.466 -302.891 332.434 477.836 -122.265 -429.588 111.195 -1229.58 PRESSAVG: 1079000 619.487 -20.438 -128.826 -20.438 551.103 137.201 -133.321 125.561 -1089.63 GPRESSAVG: 1079000 621.482 -25.12 -122.49 -10.6733 539.816 140.905 -129.736 136.321 -1091.99 TIMING: 1079000 CPU: 25074.8, 0.0234591/step Wall: 25074.8, 0.0234591/step, 32.0673 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1079000 6329.4995 12211.9368 5101.9919 229.7655 -112826.7078 1023.6404 1.8796 0.0000 35355.1449 -52572.8492 309.7598 -87927.9942 -52388.9061 310.7194 -12428.3494 -212.0960 456290.3078 26.9874 23.1013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1079000 WRITING COORDINATES TO DCD FILE AT STEP 1079000 WRITING COORDINATES TO RESTART FILE AT STEP 1079000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1079000 FINISHED WRITING RESTART VELOCITIES SMD 1079100 -10.9969 -11.0718 1.35739 0 0 -470.4 PRESSURE: 1079100 -11091.4 189.953 -41.0198 189.953 -10945.3 387.828 -37.7853 385.14 -12541 GPRESSURE: 1079100 1212.11 184.352 -145.652 68.9658 1304.32 306.778 -206.808 346.446 -504.121 PRESSAVG: 1079100 619.277 -64.6896 -67.1105 -64.6896 521.31 151.244 -66.8289 145.695 -1124.49 GPRESSAVG: 1079100 618.247 -61.0677 -74.796 -64.6882 536.204 142.712 -68.3807 140.353 -1123.45 ENERGY: 1079100 6286.3006 12196.0751 5127.2794 257.1150 -113243.7159 1607.3235 1.9164 0.0000 35253.4050 -52514.3009 308.8684 -87767.7059 -52333.1586 309.4625 -11525.9311 670.7670 455718.2721 5.3672 10.3325 SMD 1079200 -10.7588 -11.2854 1.15098 0 0 -456.128 PRESSURE: 1079200 -11320.7 291.675 -96.0898 291.675 -11826.4 325.028 -85.7653 322.428 -13456 GPRESSURE: 1079200 748.607 -17.9036 -179.734 23.4868 223.33 205.084 -89.234 318.207 -1377.81 PRESSAVG: 1079200 693.02 -82.1488 -4.61354 -82.1488 531.796 109.83 5.71461 107.91 -1282.88 GPRESSAVG: 1079200 688.409 -97.572 -11.0732 -66.4346 526.255 113.748 16.5772 104.067 -1280.12 ENERGY: 1079200 6348.9564 12290.2281 5046.2384 249.3465 -112933.6166 1175.3693 2.5404 0.0000 35322.6184 -52498.3190 309.4748 -87820.9374 -52318.4159 310.3256 -12201.0170 -135.2921 458316.7203 -19.3538 -21.8180 SMD 1079300 -10.4295 -11.4578 1.53536 0 0 -482.904 PRESSURE: 1079300 -12009.4 259.299 -273.548 259.299 -12030.6 433.994 -264.037 427.308 -13446.3 GPRESSURE: 1079300 366.42 146.478 -104.932 206.688 442.722 194.66 -213.902 146.526 -1174.41 PRESSAVG: 1079300 670.645 13.6602 -29.3557 13.6602 486.643 140.36 -18.4049 134.811 -1044.9 GPRESSAVG: 1079300 672.683 10.5749 -20.8544 3.84499 493.595 139.514 -20.7018 137.597 -1045.65 ENERGY: 1079300 6402.0007 12235.9072 5045.8083 242.5799 -112961.9081 1239.0049 2.1100 0.0000 35273.2249 -52521.2722 309.0421 -87794.4971 -52342.5790 309.4634 -12495.4455 -121.7570 458284.0006 37.4639 40.2103 SMD 1079400 -10.7494 -11.5382 1.14307 0 0 -455.717 PRESSURE: 1079400 -11876 125.319 -130.355 125.319 -11898.1 340.68 -135.773 342.633 -13244.8 GPRESSURE: 1079400 447.556 121.985 -74.3867 239.516 339.112 192.995 -6.35427 102.611 -1314.09 PRESSAVG: 1079400 576.783 29.7938 -64.3733 29.7938 501.665 133.666 -62.753 128.535 -1125.24 GPRESSAVG: 1079400 575.486 51.5754 -63.7493 28.2637 500.767 125.52 -68.4647 124.833 -1129.61 ENERGY: 1079400 6334.1306 12288.7451 5047.6071 245.0324 -112685.4153 1096.2787 2.4134 0.0000 35185.6587 -52485.5494 308.2749 -87671.2080 -52306.6155 309.7095 -12339.6455 -175.8087 457912.7357 -15.5982 -17.7865 SMD 1079500 -10.6474 -11.2672 1.22308 0 0 -461.346 PRESSURE: 1079500 -11450.7 -71.2599 209.126 -71.2599 -12238.6 224.361 205.291 217.68 -13047.8 GPRESSURE: 1079500 715.182 13.0042 229.81 -171.24 -179.185 81.3272 230.063 -132.517 -1155.7 PRESSAVG: 1079500 510.157 24.6675 2.89032 24.6675 576.921 61.4883 -5.1727 61.6936 -1110.43 GPRESSAVG: 1079500 513.472 21.4779 -0.925825 21.9013 561.906 58.8824 2.01236 67.8881 -1112.91 ENERGY: 1079500 6357.5112 12246.1819 5088.7987 230.9067 -112919.3861 1115.7769 3.4950 0.0000 35389.9688 -52486.7469 310.0649 -87876.7157 -52299.1532 310.2494 -12245.6945 -206.5662 457981.2016 -7.7842 -12.5122 SMD 1079600 -10.6317 -11.7593 1.10632 0 0 -453.304 PRESSURE: 1079600 -11119.6 230.603 267.701 230.603 -11662.4 273.168 263.934 258.255 -13176.8 GPRESSURE: 1079600 751.412 -11.8607 284.432 39.9196 629.042 50.0892 86.9027 -147.057 -1105.68 PRESSAVG: 1079600 678.045 54.3915 -81.2797 54.3915 469.689 7.05627 -87.2191 -4.28222 -1131.98 GPRESSAVG: 1079600 672.303 46.3437 -86.69 63.829 478.334 15.2943 -90.9221 -9.60422 -1127.57 ENERGY: 1079600 6323.9096 12291.7380 5094.1908 245.7025 -112985.2218 1253.6427 4.6661 0.0000 35243.7914 -52527.5807 308.7842 -87771.3721 -52337.2004 310.2595 -11986.2823 91.5898 457758.5080 5.2503 7.6884 SMD 1079700 -10.4731 -11.6491 1.25172 0 0 -463.475 PRESSURE: 1079700 -11435.1 360.032 78.0281 360.032 -11946.1 299.998 90.8576 289.929 -13234.9 GPRESSURE: 1079700 250.973 312.883 -184.317 236.306 55.0947 163.938 -14.22 205.276 -1445.35 PRESSAVG: 1079700 734.212 37.2651 66.1337 37.2651 459.352 57.9512 73.0965 48.2161 -1150.3 GPRESSAVG: 1079700 732.746 48.3515 64.4999 30.8848 461.115 57.5587 70.6881 48.3048 -1146.08 ENERGY: 1079700 6311.4796 12285.7076 4992.9846 257.5241 -112762.7056 1173.4584 2.5609 0.0000 35304.6893 -52434.3011 309.3177 -87738.9904 -52245.8236 309.6870 -12205.3806 -379.7601 458315.2417 14.4231 15.9281 SMD 1079800 -10.5184 -11.6196 1.00814 0 0 -446.621 PRESSURE: 1079800 -11640.7 -647.574 109.306 -647.574 -11857.1 275.248 111.928 273.654 -13780.2 GPRESSURE: 1079800 508.693 -164.584 -166.798 -358.304 333.224 291.58 -51.5247 118.873 -1821.7 PRESSAVG: 1079800 625.404 -55.2926 46.3119 -55.2926 418.418 40.1408 52.2345 32.6772 -1133.58 GPRESSAVG: 1079800 639.744 -52.0055 53.8135 -52.7781 415.657 53.6086 59.9522 26.1851 -1139.22 ENERGY: 1079800 6383.4161 12442.1426 5021.9434 248.9558 -113114.6374 1273.7050 2.9483 0.0000 35350.0751 -52391.4510 309.7154 -87741.5261 -52206.5504 309.5450 -12425.9729 -326.5932 458046.6374 -29.9195 -27.9387 SMD 1079900 -10.6378 -11.6767 0.781194 0 0 -430.922 PRESSURE: 1079900 -11501.7 -292.413 -97.1605 -292.413 -11019.3 23.4339 -97.6599 17.1796 -13219.5 GPRESSURE: 1079900 1128.35 33.9525 -190.53 -226.058 1101.93 -42.4623 119.848 71.0702 -971.834 PRESSAVG: 1079900 644.131 -109.311 60.5519 -109.311 421.596 -8.84714 61.524 -11.7607 -1059.21 GPRESSAVG: 1079900 641.381 -115.032 61.593 -101.066 425.943 -17.185 68.3655 -10.615 -1058.39 ENERGY: 1079900 6329.8446 12369.3558 5047.6425 253.7765 -113419.7455 1438.9600 2.8807 0.0000 35545.1220 -52432.1636 311.4243 -87977.2856 -52246.5521 310.8182 -11913.5033 419.4824 456090.3341 2.1721 2.9770 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1080000 -10.6757 -11.8304 1.11733 0 0 -454.346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1080000 -11443.8 -309.709 -226.994 -309.709 -11120 152.177 -209.708 146.953 -13700 GPRESSURE: 1080000 889.29 -128.15 -109.548 -162.093 1028.6 -2.84369 24.154 65.6434 -1342.21 PRESSAVG: 1080000 714.324 -159.291 -11.5545 -159.291 440.576 -111.091 -2.00551 -118.264 -1159.57 GPRESSAVG: 1080000 708.184 -165.588 -14.7265 -164.966 434.187 -118.368 -1.49452 -101.637 -1157.37 TIMING: 1080000 CPU: 25098.1, 0.0232872/step Wall: 25098.1, 0.0232872/step, 31.8259 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080000 6442.2469 12134.3180 5114.4578 244.7597 -113065.0665 1375.8273 2.2294 0.0000 35323.0954 -52428.1321 309.4790 -87751.2275 -52248.0372 311.1322 -12087.9332 191.8936 456690.2741 -1.5565 -5.0003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1080000 WRITING COORDINATES TO DCD FILE AT STEP 1080000 WRITING COORDINATES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART VELOCITIES SMD 1080100 -11.0543 -11.6092 1.12525 0 0 -454.966 PRESSURE: 1080100 -11499.2 -121.374 -403.608 -121.374 -11884.5 -22.5976 -388.986 -27.7381 -13412.8 GPRESSURE: 1080100 741.785 158.918 -173.398 53.2975 699.35 -77.9846 81.9867 -234.45 -1110.07 PRESSAVG: 1080100 702.581 2.63214 11.6568 2.63214 491.061 -42.912 27.8714 -46.661 -1167.95 GPRESSAVG: 1080100 700.316 4.10311 26.2283 2.67402 496.56 -47.3364 18.0024 -50.3824 -1168.11 ENERGY: 1080100 6475.0756 12368.4604 5040.5208 237.5851 -113107.9674 1269.3419 2.5969 0.0000 35216.4459 -52497.9409 308.5446 -87714.3868 -52319.8225 310.7453 -12265.5027 110.3548 457059.0282 8.5628 9.5876 SMD 1080200 -10.796 -11.7237 1.68173 0 0 -493.699 PRESSURE: 1080200 -12005.6 -402.469 -121.511 -402.469 -12321.6 20.7567 -100.575 20.9942 -13433.4 GPRESSURE: 1080200 196.112 -132.88 0.37401 -134.266 133.41 21.3643 66.593 -37.5789 -1358.22 PRESSAVG: 1080200 644.816 -38.6092 -96.0214 -38.6092 465.115 -50.3766 -78.5761 -47.991 -1128 GPRESSAVG: 1080200 648.66 -34.1863 -104.494 -34.7661 455.147 -37.7718 -73.4461 -59.784 -1131.58 ENERGY: 1080200 6389.2372 12324.4529 5041.1218 246.5002 -112939.6615 1094.8009 1.7055 0.0000 35337.1285 -52504.7145 309.6019 -87841.8430 -52319.5358 309.3048 -12586.8647 -342.8990 457912.1857 -6.0229 -9.2580 LDB: ============= START OF LOAD BALANCING ============== 25147.2 LDB: ============== END OF LOAD BALANCING =============== 25147.2 SMD 1080300 -10.6681 -11.3871 1.44502 0 0 -477.322 PRESSURE: 1080300 -11011.2 -491.002 -3.4474 -491.002 -11323.5 -389.918 8.9803 -396.831 -12716.1 GPRESSURE: 1080300 857.037 -113.948 48.822 -384.217 855.077 -395.72 51.0186 -225.717 -838.597 PRESSAVG: 1080300 705.769 -53.5591 2.30182 -53.5591 422.381 -23.7359 25.8365 -32.0098 -1084.45 GPRESSAVG: 1080300 709.283 -52.1281 1.03014 -58.1213 418.302 -28.4529 21.1302 -34.8007 -1088.71 ENERGY: 1080300 6318.9821 12303.2094 5040.1873 248.7008 -113226.7458 1476.3604 1.6219 0.0000 35274.7461 -52562.9378 309.0554 -87837.6840 -52385.3264 310.3833 -11683.6289 291.1724 457177.3394 14.5661 12.9577 LDB: ============= START OF LOAD BALANCING ============== 25149.5 LDB: TIME 25149.5 LOAD: AVG 1.53618 MAX 1.59702 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25269 LDB: TIME 25149.5 LOAD: AVG 1.53618 MAX 1.59702 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25269 LDB: ============== END OF LOAD BALANCING =============== 25149.5 SMD 1080400 -11.1293 -11.5326 1.22644 0 0 -462.205 PRESSURE: 1080400 -11800 -116.003 56.3319 -116.003 -11509.5 -336.486 62.551 -340.696 -13004.9 GPRESSURE: 1080400 275.178 188.813 -105.212 -35.4331 496.135 -223.974 -121.269 -227.944 -973.344 PRESSAVG: 1080400 698.924 -86.2588 155.579 -86.2588 373.16 -63.0384 167.818 -69.8166 -1026.9 GPRESSAVG: 1080400 698.315 -86.2566 154.093 -94.5361 377.252 -59.846 167.102 -59.5179 -1028.28 ENERGY: 1080400 6468.8409 12301.3736 5035.4372 249.4127 -113309.1093 1285.7857 2.5242 0.0000 35426.3350 -52539.4001 310.3835 -87965.7351 -52361.8246 309.9802 -12104.8224 -67.3438 456522.7572 15.0610 15.7637 SMD 1080500 -11.1519 -11.4874 1.27297 0 0 -465.507 PRESSURE: 1080500 -11617.9 356.221 195.856 356.221 -11710.6 141.526 202.817 150.171 -13489.2 GPRESSURE: 1080500 668.489 332.306 105.653 275.498 257.117 143.401 -115.173 -84.7318 -1301.47 PRESSAVG: 1080500 683.082 -10.5235 95.1875 -10.5235 334.994 0.220683 102.68 2.65913 -1019.24 GPRESSAVG: 1080500 692.323 -18.8332 94.81 -3.94793 326.024 3.05913 105.683 5.39561 -1012.89 ENERGY: 1080500 6462.7332 12105.1018 5069.6291 236.6904 -113171.4230 1200.0425 2.6300 0.0000 35651.8729 -52442.7232 312.3595 -88094.5960 -52257.1238 310.6465 -12272.5890 -125.2893 458144.6898 -0.3894 1.8192 SMD 1080600 -10.7249 -11.2234 1.50265 0 0 -481.535 PRESSURE: 1080600 -10605.8 -16.9257 243.841 -16.9257 -11576.5 111.4 238.57 121.24 -12933.6 GPRESSURE: 1080600 1336.44 -196.815 187.07 -40.0439 334.013 242.039 25.9374 3.68662 -708.789 PRESSAVG: 1080600 688.609 -95.005 115.587 -95.005 327.297 -80.4804 117.709 -71.3544 -1079.2 GPRESSAVG: 1080600 674.908 -84.5333 112.714 -99.2521 344.682 -82.7243 110.378 -79.1161 -1078.82 ENERGY: 1080600 6340.7194 12430.1685 5117.4650 249.4619 -113418.6876 1606.7123 2.1843 0.0000 35156.2257 -52515.7505 308.0170 -87671.9762 -52334.2066 310.5695 -11705.2931 320.5555 457003.1491 -21.0992 -19.7447 SMD 1080700 -10.6139 -11.4388 1.48129 0 0 -480.12 PRESSURE: 1080700 -11679.3 41.3543 129.087 41.3543 -11953.3 -361.807 124.219 -355.394 -12617.4 GPRESSURE: 1080700 660.772 -64.8277 80.0958 92.1579 389.495 -250.873 97.5635 -17.2773 -687.879 PRESSAVG: 1080700 823.505 -117.218 56.958 -117.218 374.543 -75.3403 53.7557 -66.554 -1209.52 GPRESSAVG: 1080700 829.724 -121.436 69.5338 -116.304 377.09 -78.812 57.8694 -54.5481 -1207.05 ENERGY: 1080700 6338.7624 12171.3147 5004.6965 253.0065 -112950.4901 1259.0759 1.7385 0.0000 35254.7132 -52667.1824 308.8799 -87921.8956 -52473.1637 309.5824 -12083.3072 120.7959 457769.6123 -3.8238 -0.0790 SMD 1080800 -10.9171 -11.7039 1.27428 0 0 -465.806 PRESSURE: 1080800 -11769.4 -8.50827 496.853 -8.50827 -12057.9 -101.658 491.27 -91.9433 -13396.4 GPRESSURE: 1080800 650.327 38.8765 626.223 167.773 267.331 44.2778 353.639 16.6117 -1253.8 PRESSAVG: 1080800 709.668 78.9663 206.081 78.9663 379.218 -15.8095 202.385 -6.3336 -1071.49 GPRESSAVG: 1080800 709.436 77.8496 198.736 82.6811 377.943 -7.14865 203.366 -13.2536 -1075.39 ENERGY: 1080800 6413.7498 12360.0925 5044.6702 253.5436 -113226.5800 1218.2897 1.8892 0.0000 35283.5392 -52650.8058 309.1324 -87934.3450 -52467.4129 308.8096 -12407.9070 -112.0488 458404.8483 5.7973 3.9978 SMD 1080900 -11.1008 -11.4689 1.43711 0 0 -477.19 PRESSURE: 1080900 -10958.5 -198.76 245.466 -198.76 -11528.9 -205.698 234.596 -191.007 -12713 GPRESSURE: 1080900 1324.03 -163.122 144.449 -84.7399 1090.97 -130.714 120.926 40.5131 -510.435 PRESSAVG: 1080900 625.322 -117.779 80.9701 -117.779 434.693 -67.3134 74.6404 -55.3001 -1178.13 GPRESSAVG: 1080900 615.713 -104.864 76.4022 -124.339 434.047 -65.5026 68.3695 -60.4609 -1177.86 ENERGY: 1080900 6420.8610 12373.5061 5043.8212 243.1853 -113454.9753 1558.9066 2.7100 0.0000 35145.1121 -52666.8730 307.9196 -87811.9851 -52487.9783 309.2099 -11733.4813 634.8563 455997.6298 -39.3722 -42.6996 SMD 1081000 -10.8205 -11.8278 1.38017 0 0 -473.303 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1081000 -11639.8 -350.597 365.174 -350.597 -11887.6 -56.6943 363.503 -48.6287 -13146.5 GPRESSURE: 1081000 400.539 -324.558 179.998 -219.024 226.073 -24.0956 71.6216 5.70781 -1317.07 PRESSAVG: 1081000 693.871 -127.515 45.417 -127.515 423.679 -90.2879 38.3778 -76.4684 -1128.49 GPRESSAVG: 1081000 697.317 -157.595 51.7768 -116.431 411.213 -103.65 47.522 -70.5053 -1128.56 TIMING: 1081000 CPU: 25121.4, 0.0233223/step Wall: 25121.4, 0.0233223/step, 31.8673 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1081000 6438.7423 12273.4240 5068.6768 237.1341 -113299.2557 1408.4226 2.4160 0.0000 35262.7042 -52607.7358 308.9499 -87870.4399 -52428.9123 310.1299 -12224.6214 -230.1525 457528.0378 -3.6451 -6.6754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1081000 WRITING COORDINATES TO DCD FILE AT STEP 1081000 WRITING COORDINATES TO RESTART FILE AT STEP 1081000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1081000 FINISHED WRITING RESTART VELOCITIES SMD 1081100 -10.9466 -11.698 1.70228 0 0 -495.752 PRESSURE: 1081100 -12085.6 -155.293 265.148 -155.293 -11785.3 409.278 265.113 405.393 -13036.9 GPRESSURE: 1081100 19.4925 -16.1953 -163.12 58.4283 502.78 289.812 -93.6157 157.035 -1035.1 PRESSAVG: 1081100 684.911 -41.9789 39.9357 -41.9789 524.162 42.2244 39.1419 42.0223 -1097.04 GPRESSAVG: 1081100 683.497 -33.3078 34.491 -41.77 525.254 38.7944 35.7342 39.481 -1092.24 ENERGY: 1081100 6280.7885 12323.2149 5134.5277 250.7340 -113011.5224 1147.6913 2.8721 0.0000 35316.7772 -52554.9166 309.4236 -87871.6939 -52362.7266 309.9011 -12302.5985 -170.9419 457263.3471 37.3434 38.8370 SMD 1081200 -10.7654 -11.4325 1.07727 0 0 -452.397 PRESSURE: 1081200 -10683.3 -260.864 237.731 -260.864 -11061.4 -109.795 234.527 -113.7 -13019.3 GPRESSURE: 1081200 1046.16 -172.289 -24.132 -244.912 994.886 -162.959 60.6251 -54.3628 -704.78 PRESSAVG: 1081200 638.94 -171.493 108.072 -171.493 573.456 56.0394 104.328 54.3483 -1169.61 GPRESSAVG: 1081200 639.943 -160.275 115.914 -184.461 570.058 66.7288 98.86 63.0217 -1167.36 ENERGY: 1081200 6262.3449 12310.8419 5064.3373 255.9603 -113347.6235 1403.2389 3.3336 0.0000 35471.8303 -52575.7363 310.7821 -88047.5666 -52393.4295 309.9724 -11588.0326 445.4215 456423.5982 14.2634 14.2150 SMD 1081300 -10.9463 -11.6573 1.21456 0 0 -462.005 PRESSURE: 1081300 -10937.6 -47.6779 -78.4899 -47.6779 -11466.1 -286.093 -71.5761 -293.963 -12957.6 GPRESSURE: 1081300 959.941 21.92 -65.1516 -101.107 550.767 -254.483 -77.563 -85.1735 -948.514 PRESSAVG: 1081300 643.882 -17.428 84.2942 -17.428 480.151 52.867 85.1056 47.4273 -1221.31 GPRESSAVG: 1081300 645.679 -16.125 76.2888 -11.6489 488.047 51.7169 89.2941 42.2578 -1226.73 ENERGY: 1081300 6426.3751 12238.8916 5036.1009 248.1607 -113374.8093 1303.1247 2.0782 0.0000 35661.6479 -52458.4302 312.4452 -88120.0781 -52270.9294 310.9990 -11787.1071 187.3984 456718.2115 -32.4260 -31.0024 SMD 1081400 -10.9466 -11.2738 1.26074 0 0 -465.283 PRESSURE: 1081400 -11772.3 191.85 -274.623 191.85 -11448.4 -324.371 -261.697 -329.689 -13515.7 GPRESSURE: 1081400 359.254 132.093 -223.955 64.7948 676.516 43.1067 -219.672 -164.924 -1284.11 PRESSAVG: 1081400 575.85 -192.842 111.834 -192.842 612.066 27.7756 121.076 20.1629 -1067.99 GPRESSAVG: 1081400 584.915 -189.884 120.296 -189.23 614.795 28.1068 119.353 22.5655 -1061.93 ENERGY: 1081400 6441.4550 12316.3548 5094.4289 245.6843 -113180.5028 1222.0921 1.9710 0.0000 35443.3764 -52415.1404 310.5328 -87858.5168 -52227.5276 311.0560 -12245.4884 -82.7783 456092.3357 39.9756 45.9266 SMD 1081500 -10.9627 -11.4889 1.38636 0 0 -474.08 PRESSURE: 1081500 -11891.9 -9.93582 -28.2308 -9.93582 -12063.2 3.42239 -23.7966 1.90914 -14126.1 GPRESSURE: 1081500 431.445 39.1866 -106.866 -101.526 262.256 127.334 16.4573 41.8807 -1517.77 PRESSAVG: 1081500 621.132 -35.0524 54.1744 -35.0524 557.814 161.727 61.5343 155.395 -1186.48 GPRESSAVG: 1081500 617.718 -32.3753 35.129 -30.0601 555.158 159.673 57.1654 146.36 -1192.71 ENERGY: 1081500 6359.9298 12340.1667 5064.7262 250.8115 -113199.5370 983.6977 2.1432 0.0000 35762.7210 -52435.3409 313.3307 -88198.0618 -52247.7164 311.2604 -12693.7685 -274.6888 455781.3149 -2.5103 -6.6128 SMD 1081600 -10.9987 -11.2522 1.39535 0 0 -474.774 PRESSURE: 1081600 -12213.5 -185.898 -178.907 -185.898 -12314.8 334.717 -174.923 337.131 -13351.9 GPRESSURE: 1081600 333.553 -101.569 -147.756 1.7239 212.24 250.171 -134.817 150.196 -1186.5 PRESSAVG: 1081600 704.172 -130.275 155.078 -130.275 419.668 81.2831 158.13 82.3445 -1123.86 GPRESSAVG: 1081600 707.759 -135.321 161.147 -136.306 417.126 73.4459 156.892 91.1967 -1121.63 ENERGY: 1081600 6501.6427 12351.2672 5087.3121 254.5026 -113164.0066 1075.2417 2.0102 0.0000 35452.9418 -52439.0882 310.6166 -87892.0301 -52259.7559 311.7886 -12626.7394 -213.5694 455727.9118 -0.0056 1.0855 SMD 1081700 -11.0883 -11.5979 1.35535 0 0 -472.064 PRESSURE: 1081700 -11944.1 -321.114 108.123 -321.114 -11802.4 -119.29 118.645 -112.169 -13367.5 GPRESSURE: 1081700 527.679 9.52733 -43.0026 -29.4926 419.588 4.74619 -32.0669 -142.018 -1194.5 PRESSAVG: 1081700 704.938 -110.517 22.6144 -110.517 552.556 -27.2193 31.3342 -22.9678 -1184.67 GPRESSAVG: 1081700 692.936 -115.499 23.4345 -107.188 549.482 -9.16344 35.69 -26.9721 -1189.43 ENERGY: 1081700 6353.1479 12339.0580 5006.0370 251.1437 -113143.3428 1224.6003 0.8770 0.0000 35379.1669 -52589.3120 309.9703 -87968.4789 -52408.5069 311.0908 -12371.3150 -82.4125 456370.7645 24.2758 17.6613 SMD 1081800 -10.6833 -11.74 1.4772 0 0 -480.6 PRESSURE: 1081800 -11664.2 -312.252 289.573 -312.252 -12294.4 -70.9278 301.771 -72.4027 -13053.7 GPRESSURE: 1081800 743.686 -27.787 133.248 -94.417 196.394 -0.629659 246.233 58.1868 -944.985 PRESSAVG: 1081800 553.162 -90.2618 74.7921 -90.2618 427.682 -44.0421 83.2266 -38.6076 -1115.49 GPRESSAVG: 1081800 554.981 -86.7568 73.1972 -102.487 429.673 -49.0477 86.2285 -30.3387 -1118.29 ENERGY: 1081800 6287.9921 12388.0101 5056.6089 240.4893 -112936.5532 1049.7583 1.5408 0.0000 35196.7871 -52715.3667 308.3724 -87912.1538 -52526.8239 310.3640 -12337.4211 -1.6351 455959.2575 -44.8821 -44.5453 SMD 1081900 -11.1359 -11.7174 1.30426 0 0 -468.654 PRESSURE: 1081900 -11381.9 -272.067 512.972 -272.067 -11868.2 -148.689 515.39 -137.149 -13145 GPRESSURE: 1081900 733.711 92.0323 147.386 -57.9093 -104.586 -314.167 247.687 -55.9 -1133.56 PRESSAVG: 1081900 695.974 -64.1635 35.8008 -64.1635 444.213 -51.2807 38.9597 -45.5471 -1057.88 GPRESSAVG: 1081900 699.58 -57.534 42.7228 -49.6213 439.993 -58.5871 43.1529 -49.5542 -1052.9 ENERGY: 1081900 6385.9177 12365.7604 5078.7344 267.4959 -112982.6578 838.6748 3.0415 0.0000 35304.0556 -52738.9776 309.3122 -88043.0331 -52549.6271 310.0136 -12131.7235 -168.1436 455452.5310 27.4364 28.8898 SMD 1082000 -10.6869 -11.6893 1.07156 0 0 -452.556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1082000 -11160.2 93.9598 221.233 93.9598 -11335.2 -191.39 224.601 -192.392 -12228.9 GPRESSURE: 1082000 848.55 91.7604 223.662 190.383 597.49 -159.52 -19.6782 -78.4208 -409.047 PRESSAVG: 1082000 579.18 75.5519 67.9328 75.5519 335 -8.009 72.4144 -7.24529 -961.757 GPRESSAVG: 1082000 572.823 68.9126 58.5553 66.6568 341.717 -4.65861 64.459 -8.28646 -962.986 TIMING: 1082000 CPU: 25144.8, 0.023376/step Wall: 25144.8, 0.023376/step, 31.9343 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1082000 6381.9242 12305.0601 5126.5127 243.5248 -113430.7872 1392.8223 3.0399 0.0000 35273.5938 -52704.3095 309.0453 -87977.9032 -52515.9635 309.4221 -11574.7467 345.6641 454424.7013 -15.8589 -16.1489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1082000 WRITING COORDINATES TO DCD FILE AT STEP 1082000 WRITING COORDINATES TO RESTART FILE AT STEP 1082000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1082000 FINISHED WRITING RESTART VELOCITIES SMD 1082100 -11.0734 -11.6928 1.0935 0 0 -454.15 PRESSURE: 1082100 -11324.6 -217.855 -103.873 -217.855 -11991.2 -252.967 -100.931 -248.789 -13343.1 GPRESSURE: 1082100 847.081 138.636 102.573 51.5818 335.079 11.1276 -115.759 -88.5189 -1160.12 PRESSAVG: 1082100 550.406 -32.0068 70.5805 -32.0068 409.068 29.5237 71.6395 34.2271 -1001.64 GPRESSAVG: 1082100 550.449 -37.9201 79.4129 -25.6901 411.574 32.0053 70.0508 32.7792 -999.428 ENERGY: 1082100 6372.8461 12322.0827 5082.6247 265.0350 -112885.9583 905.8156 2.4555 0.0000 35223.8141 -52711.2845 308.6092 -87935.0986 -52526.1686 310.3035 -12219.6659 7.3479 455433.3120 -14.0565 -12.4683 SMD 1082200 -10.7402 -11.2927 1.50192 0 0 -482.595 PRESSURE: 1082200 -11494.4 -0.187711 76.6973 -0.187711 -12164.8 288.019 66.6483 289.911 -13301.7 GPRESSURE: 1082200 740.26 131.371 -209.869 119.737 146.689 106.132 69.9501 31.9502 -1164.5 PRESSAVG: 1082200 639.491 -69.0139 116.301 -69.0139 451.086 74.99 112.539 75.5199 -1037.95 GPRESSAVG: 1082200 654.876 -63.5304 114.201 -73.8781 453.617 70.3839 125.517 78.1095 -1039.02 ENERGY: 1082200 6436.5734 12381.7543 5058.0950 260.5032 -113083.1327 971.9792 2.1582 0.0000 35272.8362 -52699.2331 309.0387 -87972.0693 -52509.5828 310.0240 -12320.2737 -92.5172 455423.5554 17.5415 23.1566 SMD 1082300 -10.5164 -11.3224 1.51306 0 0 -483.439 PRESSURE: 1082300 -11274.9 -101.731 475.757 -101.731 -11538.4 519.339 465.471 525.352 -12720.7 GPRESSURE: 1082300 1028.63 -54.7024 248.003 -22.1838 749.896 202.503 300.923 430.117 -670.999 PRESSAVG: 1082300 639.194 -0.787051 117.148 -0.787051 431.782 74.3249 112.858 77.7433 -1108.83 GPRESSAVG: 1082300 632.266 -3.52995 113.531 5.14358 429.115 77.6554 98.4701 69.0374 -1112.67 ENERGY: 1082300 6312.9640 12398.9625 5132.5543 258.3123 -113424.1302 1232.0605 2.7480 0.0000 35363.0060 -52723.5225 309.8287 -88086.5285 -52537.8986 310.6021 -11844.6859 369.1767 455206.2768 -12.6182 -17.0949 SMD 1082400 -10.7841 -11.7175 1.33065 0 0 -470.835 PRESSURE: 1082400 -11611.4 -158.391 -214.706 -158.391 -11777.6 -85.0118 -216.098 -78.1889 -13777 GPRESSURE: 1082400 782.702 -150.455 -200.412 -97.1323 701.572 -3.61111 -0.664757 -67.7877 -1436.29 PRESSAVG: 1082400 676.671 -34.2999 83.9147 -34.2999 492.983 49.1463 78.2612 57.7546 -1213.9 GPRESSAVG: 1082400 670.657 -37.0103 97.47 -39.7011 494.299 49.1689 72.3416 60.3787 -1202.72 ENERGY: 1082400 6481.5892 12288.0623 5102.7976 242.1815 -113204.2974 1102.1357 3.3074 0.0000 35412.4022 -52571.8214 310.2614 -87984.2236 -52386.9442 310.2818 -12388.6695 15.9950 455515.2336 -14.7473 -12.5891 SMD 1082500 -10.7861 -11.3456 1.5224 0 0 -484.227 PRESSURE: 1082500 -11363.9 5.22662 44.139 5.22662 -11487.8 -103.263 42.4376 -97.1638 -12640.4 GPRESSURE: 1082500 823.265 -124.352 211.283 -173.713 649.757 -2.27249 268.07 71.3487 -767.915 PRESSAVG: 1082500 678.448 -9.15247 51.0179 -9.15247 464.013 -65.7033 47.4898 -60.1408 -1163.42 GPRESSAVG: 1082500 685.766 -9.43473 49.0303 -6.09126 453.196 -69.8862 62.4034 -54.0803 -1172.63 ENERGY: 1082500 6335.7958 12296.6204 5097.2151 241.2340 -113163.4786 1070.9358 3.1256 0.0000 35580.7533 -52537.7986 311.7364 -88118.5518 -52351.7749 310.8278 -11830.7024 235.0359 455178.2823 -6.9861 -11.2245 SMD 1082600 -10.6834 -11.517 1.48985 0 0 -482.035 PRESSURE: 1082600 -11388.4 88.6796 25.3689 88.6796 -11512.8 86.5074 30.6143 80.3422 -12156.9 GPRESSURE: 1082600 697.168 165.815 176.22 48.8822 743.218 73.6719 154.205 -127.988 -602.571 PRESSAVG: 1082600 627.512 45.3753 58.0155 45.3753 405.881 107.345 59.8659 107.59 -1103.8 GPRESSAVG: 1082600 620.972 42.917 50.2483 45.4037 412.598 107.271 60.9771 101.908 -1108.53 ENERGY: 1082600 6336.5476 12299.2396 5094.8604 261.7647 -112971.0912 1168.5644 2.7315 0.0000 35277.2010 -52530.1821 309.0769 -87807.3831 -52341.1892 310.7719 -11686.0195 279.2717 455329.0163 -23.4702 -24.9875 SMD 1082700 -10.6758 -11.2788 1.65079 0 0 -493.286 PRESSURE: 1082700 -11593.2 337.678 -110.318 337.678 -12064.8 -146.358 -102.639 -160.827 -13189.3 GPRESSURE: 1082700 542.597 161.007 12.8072 160.157 32.3793 -31.3378 161.248 -85.7115 -1200.09 PRESSAVG: 1082700 552.821 -15.9586 87.0435 -15.9586 438.242 -46.8216 99.6483 -55.7285 -959.451 GPRESSAVG: 1082700 551.956 -4.48716 97.9753 -12.3197 437.022 -45.3249 98.0263 -54.1121 -951.155 ENERGY: 1082700 6352.4759 12459.1214 5046.6563 251.1368 -113325.0931 1072.6102 2.9419 0.0000 35609.0650 -52531.0857 311.9845 -88140.1507 -52344.0132 310.8566 -12282.4225 -208.3715 455196.7204 10.5372 12.6076 SMD 1082800 -10.6307 -11.364 1.6339 0 0 -492.183 PRESSURE: 1082800 -11715.1 -49.1667 -119.571 -49.1667 -11335.5 -169.66 -103.22 -176.661 -12887.8 GPRESSURE: 1082800 424.722 -104.162 39.0991 -198.456 587.446 -130.269 30.0829 -54.8736 -1133.56 PRESSAVG: 1082800 517.143 105.593 71.4809 105.593 528.833 -81.6247 83.5151 -92.9309 -1023.03 GPRESSAVG: 1082800 527.017 97.7386 67.7438 104.656 524.509 -69.7659 79.4363 -93.2192 -1025.05 ENERGY: 1082800 6378.6881 12383.0523 5102.3587 253.7999 -113068.1261 998.0858 2.9987 0.0000 35352.3410 -52596.8017 309.7352 -87949.1426 -52411.8561 310.3427 -11979.4570 -40.4656 455890.4614 7.6499 8.8268 SMD 1082900 -11.043 -11.0214 1.72132 0 0 -498.326 PRESSURE: 1082900 -11387.5 165.576 -117.068 165.576 -11798.1 134.879 -109.986 136.523 -13293.2 GPRESSURE: 1082900 314.091 25.8247 -20.1111 -181.458 260.147 124.347 -15.1521 25.9618 -1136.86 PRESSAVG: 1082900 501.415 56.422 32.7773 56.422 584.697 36.6558 41.1256 33.4767 -1035.02 GPRESSAVG: 1082900 504.52 59.1373 22.269 44.3399 592.641 30.4116 46.8167 37.0966 -1031.62 ENERGY: 1082900 6459.2272 12352.9351 5089.7059 245.4965 -113139.9216 1108.9975 1.0426 0.0000 35275.5465 -52606.9702 309.0624 -87882.5167 -52426.4199 311.1533 -12159.5602 -187.5392 455644.7999 17.0315 21.8476 SMD 1083000 -10.7708 -11.0351 1.50243 0 0 -483.187 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1083000 -10990.7 -39.0862 -160.5 -39.0862 -11508.4 471.37 -137.915 472.675 -13617.8 GPRESSURE: 1083000 1082.17 232.132 -267.179 -145.936 832.389 274.312 -209.23 202.197 -1258.19 PRESSAVG: 1083000 682.22 -21.3457 42.5581 -21.3457 489.874 92.2134 57.5719 94.705 -1183.48 GPRESSAVG: 1083000 677.17 -19.3476 44.4006 -17.3055 500.145 82.8732 57.1335 98.1152 -1181.52 TIMING: 1083000 CPU: 25168.1, 0.023286/step Wall: 25168.1, 0.023286/step, 31.8048 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1083000 6431.1788 12361.5327 5075.8613 258.2359 -113163.8134 1142.2288 1.4030 0.0000 35267.6825 -52625.6903 308.9935 -87893.3728 -52440.8104 309.7795 -12038.9807 218.7878 456074.5339 -3.7952 -1.4026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1083000 WRITING COORDINATES TO DCD FILE AT STEP 1083000 WRITING COORDINATES TO RESTART FILE AT STEP 1083000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1083000 FINISHED WRITING RESTART VELOCITIES SMD 1083100 -10.7772 -11.3073 1.71814 0 0 -498.244 PRESSURE: 1083100 -11875.9 258.146 248.556 258.146 -11928 386.3 253.198 393.036 -13615.8 GPRESSURE: 1083100 534.313 109.853 -7.19626 343.432 336.671 139.327 82.422 198.081 -1546.7 PRESSAVG: 1083100 742.577 91.1317 115.444 91.1317 474.79 106.384 130.858 111.382 -1214.48 GPRESSAVG: 1083100 742.7 92.7935 117.946 89.1585 475.265 112.781 134.947 100.884 -1219.47 ENERGY: 1083100 6407.6409 12208.7384 5123.3025 255.8918 -113529.7810 1427.6111 0.6072 0.0000 35549.0132 -52556.9759 311.4583 -88105.9891 -52373.1525 310.3073 -12473.2483 -225.2391 455865.2984 0.9620 -0.5032 SMD 1083200 -10.8359 -11.5592 1.57311 0 0 -488.236 PRESSURE: 1083200 -11578.7 -346.434 66.4614 -346.434 -12063.8 78.6369 75.7725 86.9984 -12578.1 GPRESSURE: 1083200 767.412 128.506 93.6787 -133.207 319.538 -40.9083 130.413 -208.922 -996.077 PRESSAVG: 1083200 759.483 52.7748 22.6159 52.7748 457.672 108.856 32.0201 112.527 -1228.04 GPRESSAVG: 1083200 762.349 50.1024 17.8211 48.6997 444.466 108.47 37.0897 115.887 -1227.81 ENERGY: 1083200 6421.7725 12381.5991 5119.4065 238.3497 -113337.2813 1317.3571 2.0256 0.0000 35332.9487 -52523.8219 309.5653 -87856.7707 -52339.4484 311.0232 -12073.5370 30.2912 455996.4962 -3.6286 -6.9968 SMD 1083300 -11.025 -11.1693 1.7219 0 0 -498.644 PRESSURE: 1083300 -11566.9 -142.672 -52.199 -142.672 -12270.2 208.899 -51.395 217.649 -13158.8 GPRESSURE: 1083300 626.191 10.1156 -3.45345 74.7837 298.495 37.029 0.899806 226.689 -1104.06 PRESSAVG: 1083300 813.346 117.278 -15.8887 117.278 420.183 101.826 -12.5302 109.106 -1177.79 GPRESSAVG: 1083300 808.342 118.439 -2.11848 122.102 421.171 94.4767 -25.1052 115.812 -1183.33 ENERGY: 1083300 6318.7064 12372.9218 5113.0499 247.3029 -113258.3539 1193.3100 1.1137 0.0000 35512.7750 -52499.1741 311.1408 -88011.9491 -52310.0095 311.0127 -12331.9606 -59.7906 456552.5146 18.5790 15.3953 SMD 1083400 -10.9355 -11.6602 1.73014 0 0 -499.286 PRESSURE: 1083400 -11200.2 334.754 29.9312 334.754 -12089.9 -71.8794 35.5156 -62.7896 -13576.5 GPRESSURE: 1083400 539.251 191.111 -56.0296 109.849 127.349 -297.288 137.928 -191.419 -1580.38 PRESSAVG: 1083400 801.585 142.263 17.6904 142.263 423.844 77.4601 20.5296 84.468 -1178.57 GPRESSAVG: 1083400 800.487 131.157 7.21532 128.074 434.832 89.2333 36.1813 74.0414 -1177.16 ENERGY: 1083400 6416.1727 12367.1620 5065.2645 247.5794 -113299.8664 1211.5068 1.0684 0.0000 35470.5318 -52520.5807 310.7707 -87991.1125 -52330.9675 310.4889 -12288.8549 -304.5943 457651.7885 15.6184 19.3861 SMD 1083500 -10.7201 -11.3234 1.90161 0 0 -511.269 PRESSURE: 1083500 -11013.8 139.943 78.1123 139.943 -11706.8 -247.257 76.1004 -246.135 -12339.3 GPRESSURE: 1083500 1208.67 41.2406 0.28887 94.2986 609.026 -294.687 94.0481 -193.774 -440.376 PRESSAVG: 1083500 795.307 121.123 70.9668 121.123 290.579 -14.867 71.7687 -9.79646 -1155.25 GPRESSAVG: 1083500 795.602 134.296 74.5507 131.229 275.217 -17.0893 61.781 6.60654 -1147.88 ENERGY: 1083500 6470.9030 12226.9778 5067.4425 241.8062 -113473.6035 1504.8736 0.9888 0.0000 35374.9191 -52585.6926 309.9330 -87960.6116 -52395.1840 310.6182 -11686.6448 459.1066 457574.5542 -23.1208 -25.6857 SMD 1083600 -10.5575 -11.1586 1.93401 0 0 -513.59 PRESSURE: 1083600 -11685.8 230.27 193.326 230.27 -12626.2 335.091 193.396 342.185 -13549.7 GPRESSURE: 1083600 525.895 266.34 81.2858 182.035 -133.388 135.704 115.101 189.064 -1387.03 PRESSAVG: 1083600 751.068 70.6648 134.561 70.6648 234.687 -70.2828 136.052 -67.5291 -1075.67 GPRESSAVG: 1083600 758.049 62.4041 133.288 78.2633 241.458 -69.6057 139.641 -76.3342 -1076.87 ENERGY: 1083600 6413.4365 12361.3707 5075.0791 250.4693 -112971.6801 960.3160 0.7426 0.0000 35302.2519 -52608.0141 309.2964 -87910.2659 -52418.5514 310.0635 -12620.5496 -331.5063 458267.7799 -29.9723 -25.7893 SMD 1083700 -10.8246 -11.134 2.02009 0 0 -519.64 PRESSURE: 1083700 -11254.8 230.892 270.292 230.892 -11982.5 318.586 257.216 331.122 -12979.1 GPRESSURE: 1083700 889.259 213.989 37.1518 271.125 467.809 244.303 178.781 128.96 -955.17 PRESSAVG: 1083700 705.766 67.9836 111.509 67.9836 404.123 67.9059 107.68 74.3033 -1037.73 GPRESSAVG: 1083700 701.002 65.8931 114.186 73.6014 401.305 67.3179 98.531 71.0436 -1031.3 ENERGY: 1083700 6418.8643 12413.5576 5089.3149 243.6702 -113614.7630 1416.3718 2.0584 0.0000 35499.9971 -52530.9287 311.0289 -88030.9258 -52349.3152 310.2587 -12072.1259 133.9660 455964.0897 24.0527 23.6684 SMD 1083800 -11.1696 -11.159 1.38167 0 0 -475.352 PRESSURE: 1083800 -11146.7 130.568 -332.549 130.568 -12234 146.585 -341.787 155.212 -13656.5 GPRESSURE: 1083800 843.401 9.81411 -149.677 -10.5355 359.267 -94.189 -16.7753 40.8104 -1494.47 PRESSAVG: 1083800 836.995 175.565 40.6375 175.565 236.276 36.7283 28.9096 48.7071 -1047.8 GPRESSAVG: 1083800 833.938 174.883 39.2051 160.487 243.459 35.482 29.7461 47.1495 -1061.93 ENERGY: 1083800 6382.4981 12410.5336 5100.4834 236.6303 -113370.3146 1248.6629 1.7954 0.0000 35385.7885 -52603.9224 310.0283 -87989.7109 -52414.7725 311.4862 -12345.7343 -97.2662 455879.5556 8.4892 5.1566 SMD 1083900 -10.4996 -11.3741 1.79954 0 0 -504.455 PRESSURE: 1083900 -11212.8 144.925 -253.232 144.925 -11956.5 408.865 -252.496 398.892 -13160.7 GPRESSURE: 1083900 933.2 31.1746 -195.796 37.8684 389.249 345.184 -136.656 116.062 -899.986 PRESSAVG: 1083900 800.451 98.4877 -41.7561 98.4877 304.82 16.3454 -48.218 17.3708 -1134.39 GPRESSAVG: 1083900 794.047 102.397 -38.8358 97.139 298.484 13.4517 -46.364 21.0127 -1130.27 ENERGY: 1083900 6464.8356 12370.9936 5065.9009 254.7870 -113732.8871 1602.2499 2.0985 0.0000 35373.2377 -52598.7838 309.9183 -87972.0215 -52412.7246 310.7731 -12110.0162 140.8212 456586.0711 -9.7048 -12.5799 SMD 1084000 -10.8756 -11.4725 1.29604 0 0 -469.542 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1084000 -11384.6 217.304 -130.762 217.304 -12068.3 -86.1542 -132.348 -83.3141 -13367.5 GPRESSURE: 1084000 603.392 6.89774 -110.84 6.57421 282.494 34.9597 42.811 -252.364 -1260.45 PRESSAVG: 1084000 763.213 48.5149 44.8101 48.5149 385.139 29.0797 42.8553 27.3706 -1198.52 GPRESSAVG: 1084000 769.794 53.4061 44.8515 52.7156 381.003 44.9124 36.7712 21.4835 -1191.95 TIMING: 1084000 CPU: 25191.3, 0.0232517/step Wall: 25191.3, 0.0232517/step, 31.7515 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1084000 6393.6518 12424.1955 5097.2997 257.1873 -113352.6986 1296.8659 1.2122 0.0000 35281.5631 -52600.7230 309.1151 -87882.2862 -52419.1686 310.7249 -12273.4947 -124.8530 457324.0648 -16.7213 -13.7179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1084000 WRITING COORDINATES TO DCD FILE AT STEP 1084000 WRITING COORDINATES TO RESTART FILE AT STEP 1084000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1084000 FINISHED WRITING RESTART VELOCITIES SMD 1084100 -11.3432 -10.912 1.42997 0 0 -478.917 PRESSURE: 1084100 -11726.8 -210.878 183.948 -210.878 -12379.7 96.7023 179.528 90.4973 -13384.8 GPRESSURE: 1084100 159.467 -63.5231 186.182 -68.9822 105.411 133.159 333.369 115.659 -1524.3 PRESSAVG: 1084100 711.301 104.949 6.55306 104.949 455.79 5.48486 2.87093 2.05703 -1152.05 GPRESSAVG: 1084100 713.44 98.1357 0.347811 111.082 459.794 -16.293 7.22898 12.0428 -1164.27 ENERGY: 1084100 6448.5894 12315.1096 5104.4014 259.4280 -113098.9112 1001.2199 1.6981 0.0000 35363.1248 -52605.3400 309.8297 -87968.4647 -52416.0593 310.0615 -12497.1057 -419.8074 457207.7068 5.0146 2.9885 SMD 1084200 -11.1448 -10.4514 1.53426 0 0 -486.232 PRESSURE: 1084200 -10922.1 23.9476 131.608 23.9476 -12139 -78.5546 117.023 -80.1736 -13001.6 GPRESSURE: 1084200 1021.38 214.074 290.278 9.17838 437.447 -87.0469 144.595 -71.513 -847.597 PRESSAVG: 1084200 751 103.23 107.641 103.23 319.638 121.389 99.0585 118.321 -1105.76 GPRESSAVG: 1084200 751.075 106.65 111.246 92.3791 322.84 127.662 88.6693 108.634 -1104.46 ENERGY: 1084200 6385.4501 12306.1834 5107.3684 256.1022 -113461.5740 1408.3310 1.8813 0.0000 35371.3660 -52624.8916 309.9019 -87996.2576 -52439.9227 310.2339 -12020.8876 203.7430 455822.0425 -11.7079 -10.1826 LDB: ============= START OF LOAD BALANCING ============== 25240.5 LDB: ============== END OF LOAD BALANCING =============== 25240.5 SMD 1084300 -11.1387 -10.9393 1.46379 0 0 -481.405 PRESSURE: 1084300 -11231.8 -160.08 -66.2302 -160.08 -11372.7 226.058 -76.7057 225.351 -13293 GPRESSURE: 1084300 846.891 83.1566 195.714 -127.363 596.38 19.6234 -3.99871 140.817 -1108.99 PRESSAVG: 1084300 654.721 100.929 127.402 100.929 481.394 -44.0822 113.791 -45.4429 -1137.84 GPRESSAVG: 1084300 653.481 102.846 122.002 109.694 475.831 -36.3351 126.263 -39.4965 -1129.99 ENERGY: 1084300 6463.6895 12258.2588 5149.1626 271.7670 -113208.3826 1281.0254 1.5407 0.0000 35070.7682 -52712.1703 307.2683 -87782.9385 -52523.3871 310.3072 -11965.8399 111.4273 457192.2721 -0.5750 -0.2273 LDB: ============= START OF LOAD BALANCING ============== 25242.8 LDB: TIME 25242.8 LOAD: AVG 1.54358 MAX 1.5789 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25973 LDB: TIME 25242.8 LOAD: AVG 1.54358 MAX 1.5789 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25973 LDB: ============== END OF LOAD BALANCING =============== 25242.8 SMD 1084400 -10.9066 -11.2188 0.886485 0 0 -441.364 PRESSURE: 1084400 -11712.2 -312.489 -74.0877 -312.489 -11475.6 -239.017 -84.0392 -230.106 -13276.3 GPRESSURE: 1084400 732.287 -442.027 -49.7441 -199.306 814.579 -180.901 -108.1 -125.404 -1139.51 PRESSAVG: 1084400 579.617 49.7428 60.5372 49.7428 413.344 23.6306 51.3686 27.7753 -945.358 GPRESSAVG: 1084400 587.852 53.4896 65.9577 42.6181 416.533 16.3217 48.8454 17.5729 -953.027 ENERGY: 1084400 6461.1593 12236.3321 5185.1399 268.2922 -113433.6664 1243.2690 1.9833 0.0000 35426.5780 -52610.9125 310.3856 -88037.4905 -52421.9371 310.0585 -12154.6779 135.7855 457828.4465 15.8675 17.1192 SMD 1084500 -10.9483 -11.1034 1.39638 0 0 -476.861 PRESSURE: 1084500 -11148.9 310.197 125.921 310.197 -11923.4 -360.532 98.0113 -354.487 -12823.6 GPRESSURE: 1084500 923.475 69.8671 45.1072 -29.1373 478.53 -79.9101 -59.4237 -210.218 -784.726 PRESSAVG: 1084500 714.367 79.2912 -34.3349 79.2912 371.888 -64.1603 -54.5364 -55.5581 -1070.01 GPRESSAVG: 1084500 702.385 68.0244 -35.1794 73.8898 378.743 -60.9426 -52.31 -37.2613 -1070.9 ENERGY: 1084500 6405.5505 12236.7787 5063.3522 252.2939 -113275.9063 1292.0311 3.2534 0.0000 35301.0189 -52721.6275 309.2856 -88022.6465 -52536.5891 310.4771 -11965.2849 205.7599 458020.2436 5.4146 3.4088 SMD 1084600 -11.2587 -11.2502 1.16722 0 0 -461.009 PRESSURE: 1084600 -11481.7 219.296 -37.6614 219.296 -11856.6 -179.728 -38.6133 -176.091 -13390.3 GPRESSURE: 1084600 435.411 94.7618 -59.5024 -50.1059 -92.5028 -112.715 66.3972 -206.091 -1475.27 PRESSAVG: 1084600 724.678 42.0108 31.427 42.0108 409.063 -41.4346 15.1871 -33.7926 -1172.68 GPRESSAVG: 1084600 718.271 47.4676 27.4254 39.9564 399.331 -42.2149 10.1332 -48.2178 -1166.43 ENERGY: 1084600 6436.3612 12254.4783 5084.9610 241.1988 -113304.2691 1108.7004 1.9621 0.0000 35474.3927 -52702.2147 310.8046 -88176.6074 -52515.3492 309.9217 -12242.8753 -377.4530 458694.2096 -12.9786 -16.2753 SMD 1084700 -11.362 -10.7758 1.61098 0 0 -491.91 PRESSURE: 1084700 -11203.1 375.639 187.81 375.639 -11939.6 -90.3378 178.613 -83.5357 -13681.7 GPRESSURE: 1084700 580.539 340.795 39.7464 90.5762 -1.82496 27.5096 191.667 -73.4934 -1598.05 PRESSAVG: 1084700 786.263 50.2505 -43.0257 50.2505 397.494 -100.07 -50.4121 -96.1004 -1109.28 GPRESSAVG: 1084700 797.543 47.3388 -37.0912 59.1102 397.808 -100.255 -54.8847 -90.833 -1103.28 ENERGY: 1084700 6403.1671 12285.0504 5017.6948 237.5550 -113343.1926 1286.4590 1.5523 0.0000 35356.7684 -52754.9457 309.7740 -88111.7141 -52559.5079 310.4084 -12274.8058 -339.7794 457180.4972 24.8271 30.6917 SMD 1084800 -10.9518 -11.071 1.5075 0 0 -484.79 PRESSURE: 1084800 -11317.8 131.742 -55.8407 131.742 -12012.5 -115.34 -65.1109 -99.7251 -13120.7 GPRESSURE: 1084800 828.767 32.1351 -102.09 57.4194 473.691 -129.722 -136.565 5.18772 -904.569 PRESSAVG: 1084800 767.653 55.2093 125.741 55.2093 464.237 -8.54126 118.293 1.56551 -1155.69 GPRESSAVG: 1084800 765.967 72.0574 131.972 51.4161 471.424 -7.36555 130.541 -2.345 -1162.44 ENERGY: 1084800 6448.4659 12264.2943 5059.5066 245.6453 -113399.5680 1322.7126 2.1844 0.0000 35236.9319 -52819.8270 308.7241 -88056.7589 -52634.9614 310.0890 -12150.3421 132.6298 456879.6336 25.3990 24.9839 SMD 1084900 -10.6295 -10.9462 1.48347 0 0 -483.189 PRESSURE: 1084900 -11831 -205.267 71.7707 -205.267 -11938.3 -107.863 63.8196 -106.243 -12880.5 GPRESSURE: 1084900 368.132 -260.783 1.68056 -138.063 343.071 4.88983 -124.668 -69.513 -983.868 PRESSAVG: 1084900 682.18 -70.3778 -5.78402 -70.3778 387.146 -77.0366 -9.73199 -70.2404 -1253.21 GPRESSAVG: 1084900 680.599 -82.1624 -12.4525 -62.3491 392.071 -80.1579 -15.938 -75.7168 -1263.56 ENERGY: 1084900 6375.3202 12347.3294 5120.5671 256.9865 -113247.0646 1096.0267 2.4376 0.0000 35195.3621 -52853.0349 308.3599 -88048.3970 -52665.2049 309.5716 -12216.6217 -90.8881 456926.0472 -61.2965 -63.6294 SMD 1085000 -10.787 -11.2433 1.48049 0 0 -483.052 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1085000 -11423.7 -485.698 -218.042 -485.698 -11911.7 -157.848 -224.41 -165.966 -12875.1 GPRESSURE: 1085000 771.615 -318.2 31.6822 -67.2414 406.68 0.635806 25.6084 -142.171 -957.045 PRESSAVG: 1085000 621.218 -67.238 109.184 -67.238 463.946 -58.4252 106.272 -64.2179 -1049.9 GPRESSAVG: 1085000 631.178 -57.9547 109.13 -69.181 461.753 -55.9748 110.799 -55.0608 -1048.26 TIMING: 1085000 CPU: 25214.7, 0.0234149/step Wall: 25214.7, 0.0234149/step, 31.9678 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1085000 6397.5582 12229.8615 5067.9332 247.9986 -113418.9923 1212.6275 2.1085 0.0000 35403.6702 -52857.2346 310.1849 -88260.9048 -52665.4231 309.8249 -12070.1577 73.7501 456441.8532 11.7549 14.8886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1085000 WRITING COORDINATES TO DCD FILE AT STEP 1085000 WRITING COORDINATES TO RESTART FILE AT STEP 1085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1085000 FINISHED WRITING RESTART VELOCITIES SMD 1085100 -11.1443 -11.3407 1.20047 0 0 -463.666 PRESSURE: 1085100 -12092.5 -210.041 200.58 -210.041 -12055.7 -193.229 189.612 -190.512 -13083.5 GPRESSURE: 1085100 154.695 -105.6 183.193 51.7994 448.646 -28.2678 259.605 -183.426 -1028.77 PRESSAVG: 1085100 623.684 54.2428 -37.5256 54.2428 446.848 -87.4374 -45.9864 -87.9297 -1051.75 GPRESSAVG: 1085100 630.465 33.7022 -35.9588 54.5023 431.217 -86.3251 -46.7183 -94.1283 -1038.67 ENERGY: 1085100 6428.9820 12192.7735 5079.0066 261.5125 -113060.2618 1020.3797 2.2123 0.0000 35177.6240 -52897.7712 308.2045 -88075.3952 -52710.2971 309.0176 -12410.5417 -141.8096 457479.7462 6.2590 7.6698 SMD 1085200 -10.9369 -11.2671 1.58359 0 0 -490.355 PRESSURE: 1085200 -11719.1 214.182 19.9354 214.182 -12169.4 -218.14 14.2096 -202.3 -13043 GPRESSURE: 1085200 619.182 351.607 -142.86 225.282 536.645 -85.5891 -217.951 -85.0165 -988.896 PRESSAVG: 1085200 607.795 -101.001 160.738 -101.001 396.668 -101.591 154.151 -93.1933 -962.062 GPRESSAVG: 1085200 601.813 -94.5675 157.847 -104.86 407.564 -100.691 163.049 -88.2619 -969.278 ENERGY: 1085200 6397.3637 12337.9810 5063.3305 256.6800 -113353.8655 1014.5201 1.4410 0.0000 35344.6645 -52937.8847 309.6680 -88282.5492 -52748.3068 308.6355 -12310.4935 55.6439 456335.8032 14.1335 13.3661 SMD 1085300 -10.9419 -11.4159 1.65466 0 0 -495.361 PRESSURE: 1085300 -11858.2 -452.347 298.233 -452.347 -11797.7 -161.577 303.074 -145.367 -12814.4 GPRESSURE: 1085300 690.784 -248.598 222.01 -269.541 672.29 -113.053 72.868 -119.537 -777.418 PRESSAVG: 1085300 601.651 -76.8781 72.8385 -76.8781 463.476 -94.5186 72.7325 -79.5344 -1036.89 GPRESSAVG: 1085300 597.084 -74.9792 81.2841 -74.1531 465.378 -99.9243 57.6368 -81.6854 -1038.13 ENERGY: 1085300 6447.7819 12233.5517 5039.4003 240.9970 -113126.1176 1022.6975 1.2843 0.0000 35259.2272 -52881.1778 308.9194 -88140.4050 -52691.7893 309.2993 -12156.7557 195.2188 455971.1936 9.4112 8.1097 SMD 1085400 -11.1499 -11.1489 1.48067 0 0 -483.342 PRESSURE: 1085400 -12112.5 -250.347 -47.3867 -250.347 -11850.7 -215.771 -53.1343 -201.154 -13629.9 GPRESSURE: 1085400 410.907 -138.298 -109.556 -198.853 -24.3794 -205.693 13.2703 -184.801 -1576.05 PRESSAVG: 1085400 551.09 -99.9649 123.137 -99.9649 514.732 -50.0666 122.223 -33.9094 -1101.32 GPRESSAVG: 1085400 554.061 -104.522 120.102 -96.2641 509.967 -50.0063 124.011 -27.0946 -1096.72 ENERGY: 1085400 6481.8486 12213.3287 5070.2858 231.3606 -113228.7044 998.2195 0.9476 0.0000 35332.8059 -52899.9077 309.5641 -88232.7136 -52708.2162 309.0457 -12531.0240 -396.5084 456436.7443 -11.8326 -10.8983 SMD 1085500 -11.5599 -11.5188 1.58287 0 0 -490.513 PRESSURE: 1085500 -11367.2 162.953 88.2788 162.953 -11862.3 -21.0691 77.3758 -1.28195 -12725.9 GPRESSURE: 1085500 1001.85 333.181 89.5712 47.0757 458.822 -171.652 -6.34566 -88.9835 -838.71 PRESSAVG: 1085500 591.234 -11.1835 96.0789 -11.1835 493.98 -73.5091 89.5352 -54.9944 -1042.68 GPRESSAVG: 1085500 579.861 -5.42701 91.1544 -22.9421 497.661 -60.7013 99.4461 -55.8448 -1049.99 ENERGY: 1085500 6351.0227 12410.2318 5020.1443 251.9015 -113458.7571 1190.5786 2.1712 0.0000 35359.3347 -52873.3723 309.7965 -88232.7070 -52680.6160 309.2972 -11985.1457 207.3210 455480.9259 14.1768 9.1765 SMD 1085600 -10.9512 -11.2574 1.36871 0 0 -475.702 PRESSURE: 1085600 -11064.2 298.433 -303.657 298.433 -11620.8 -266.784 -307.993 -259.061 -13033.2 GPRESSURE: 1085600 831.394 295.522 -65.6307 252.031 840.34 -132.816 -97.3599 -163.042 -903.46 PRESSAVG: 1085600 680.456 60.5776 81.6559 60.5776 398.056 -95.3927 72.166 -81.4121 -1091.66 GPRESSAVG: 1085600 676.971 52.9616 81.024 69.8918 403.094 -104.504 70.2812 -86.9915 -1084.87 ENERGY: 1085600 6315.4367 12159.7305 5080.0208 260.1285 -113338.4658 1247.8210 2.5225 0.0000 35434.2031 -52838.6027 310.4525 -88272.8058 -52645.7773 310.5319 -11906.0519 256.0912 455328.3009 -4.3838 -1.6018 SMD 1085700 -10.8654 -11.2804 1.4993 0 0 -484.845 PRESSURE: 1085700 -11209.5 25.8517 -230.045 25.8517 -12518.8 -37.9482 -237.919 -22.6942 -13371.7 GPRESSURE: 1085700 553.488 85.44 -57.6808 157.626 57.97 -72.0413 -39.815 -69.5818 -1483.41 PRESSAVG: 1085700 558.13 103.975 -5.09593 103.975 459.606 -147.993 -11.9666 -139.261 -1076.22 GPRESSAVG: 1085700 559.237 111.839 -8.10004 103.185 457.856 -149.482 -8.35033 -137.856 -1080.73 ENERGY: 1085700 6419.4584 12272.0534 5100.1148 251.3155 -113129.0981 1050.2782 2.4015 0.0000 35217.4933 -52815.9830 308.5538 -88033.4763 -52630.5920 309.4943 -12366.6678 -290.6498 455787.0691 -19.4934 -21.2126 SMD 1085800 -11.0197 -11.3783 1.34746 0 0 -474.365 PRESSURE: 1085800 -11308.6 -107.37 -293.475 -107.37 -12015.2 -304.978 -303.561 -283.436 -12907.9 GPRESSURE: 1085800 851.455 30.8174 -151.14 6.85346 649.582 -212.214 -120.791 -255.662 -940.295 PRESSAVG: 1085800 632.533 79.2326 -86.233 79.2326 520.202 -73.0356 -93.7112 -55.4424 -1138.97 GPRESSAVG: 1085800 647.56 83.6648 -88.1273 83.2172 515.56 -70.3825 -95.5128 -47.2448 -1135.32 ENERGY: 1085800 6479.2570 12259.3736 5057.9064 244.2242 -113541.4183 1401.2182 3.1886 0.0000 35333.5064 -52762.7441 309.5702 -88096.2504 -52578.4444 309.6089 -12077.2410 186.9142 454237.1883 4.5886 9.2666 SMD 1085900 -10.9893 -11.3035 1.45964 0 0 -482.229 PRESSURE: 1085900 -11508 26.6356 -169.908 26.6356 -11783 286.133 -176.935 297.864 -12934.8 GPRESSURE: 1085900 763.489 4.27825 -127.022 245.309 514.534 72.3657 -36.596 283.841 -880.125 PRESSAVG: 1085900 640.264 98.0589 -48.9905 98.0589 458.613 9.59667 -59.0251 28.1392 -1091.1 GPRESSAVG: 1085900 634.036 89.1394 -38.452 89.8523 460.48 10.5232 -64.8595 21.4781 -1082.2 ENERGY: 1085900 6413.0133 12306.9254 5027.2134 258.9323 -113483.9459 1255.4892 1.7279 0.0000 35364.7766 -52855.8678 309.8442 -88220.6444 -52673.8690 309.8681 -12075.2451 132.6328 454818.8010 2.5925 4.1066 SMD 1086000 -11.1377 -10.9593 1.36149 0 0 -475.479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1086000 -11989.2 154.362 91.988 154.362 -11714.4 292.023 85.536 299.287 -12741.9 GPRESSURE: 1086000 635.617 179.222 124.805 124.312 664.311 249.677 -22.0954 249.072 -787.824 PRESSAVG: 1086000 569.402 77.426 19.1641 77.426 467.557 68.0635 14.0731 76.9026 -1028.5 GPRESSAVG: 1086000 577.832 78.4528 21.287 72.2227 464.966 68.0908 14.9786 69.8571 -1026.44 TIMING: 1086000 CPU: 25238, 0.0232452/step Wall: 25238, 0.0232452/step, 31.7297 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1086000 6491.1610 12286.6680 5073.8606 274.5860 -113462.9855 1246.8786 1.9115 0.0000 35257.2437 -52830.6761 308.9020 -88087.9198 -52644.9948 309.4617 -12148.5136 170.7012 455696.9514 2.8195 5.4542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1086000 WRITING COORDINATES TO DCD FILE AT STEP 1086000 WRITING COORDINATES TO RESTART FILE AT STEP 1086000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1086000 FINISHED WRITING RESTART VELOCITIES SMD 1086100 -11.0375 -10.9409 1.29103 0 0 -470.653 PRESSURE: 1086100 -11686.2 17.7096 -67.2363 17.7096 -12610.1 -210.745 -73.6361 -216.123 -13291.8 GPRESSURE: 1086100 415.092 67.7719 -15.2931 152.426 104.742 -82.1687 183.215 -61.9997 -1163.54 PRESSAVG: 1086100 663.905 62.5733 9.4425 62.5733 363.127 37.268 1.51494 38.9429 -941.181 GPRESSAVG: 1086100 656.814 68.3429 -4.15971 75.073 366.784 28.7121 1.86815 34.743 -948.868 ENERGY: 1086100 6491.7464 12367.8722 5095.2408 263.0787 -113466.8827 1163.9512 3.6178 0.0000 35326.8174 -52754.5583 309.5116 -88081.3757 -52571.3528 310.1280 -12529.3469 -214.5684 455079.9558 28.6169 24.9099 SMD 1086200 -10.893 -11.329 1.44585 0 0 -481.479 PRESSURE: 1086200 -11486.2 18.8209 -189.676 18.8209 -11738.4 -142.867 -202.12 -134.624 -13833.2 GPRESSURE: 1086200 585.104 188.715 -21.6329 89.7313 575.301 104.438 72.8842 39.2173 -1620.57 PRESSAVG: 1086200 711.389 44.912 -55.2659 44.912 387.582 18.4812 -67.1523 16.9435 -1114.62 GPRESSAVG: 1086200 698.667 49.8236 -46.302 42.8889 394.216 28.6149 -66.1503 25.3774 -1114.97 ENERGY: 1086200 6545.1243 12436.9652 5076.8084 242.3577 -113201.2352 1082.3954 4.6863 0.0000 35068.9936 -52743.9044 307.2527 -87812.8980 -52554.1393 309.7728 -12352.5985 -153.3873 455476.6470 -5.2172 -7.3618 SMD 1086300 -11.1142 -11.2021 1.47368 0 0 -483.482 PRESSURE: 1086300 -11670.5 -257.5 43.4776 -257.5 -11979.8 167.203 38.084 177.566 -14041.3 GPRESSURE: 1086300 699.549 -37.7433 109.447 -32.2797 219.644 206.144 -75.9502 81.8828 -1772.73 PRESSAVG: 1086300 634.593 50.3773 -126.434 50.3773 572.128 116.361 -138.857 124.489 -1151.94 GPRESSAVG: 1086300 643.12 53.7213 -126.278 50.367 563.651 119.399 -144.801 126.989 -1153.64 ENERGY: 1086300 6437.1694 12233.0595 5056.3411 253.8434 -113188.3625 908.9670 4.0752 0.0000 35559.4471 -52735.4596 311.5498 -88294.9068 -52542.0079 310.0825 -12563.8637 -284.5114 455084.5668 18.2615 17.7107 SMD 1086400 -10.966 -11.395 1.71012 0 0 -499.979 PRESSURE: 1086400 -11454.9 -80.3062 -217.969 -80.3062 -11857.5 69.347 -222.511 84.9148 -13805.9 GPRESSURE: 1086400 637.745 -8.19578 -79.1464 120.443 300.842 -108.867 -75.3865 -104.157 -1658.43 PRESSAVG: 1086400 697.799 32.1439 -119.957 32.1439 537.04 -0.645631 -125.742 12.318 -1230.12 GPRESSAVG: 1086400 695.041 24.592 -127.516 36.619 531.081 -0.667729 -129.401 4.71841 -1222.35 ENERGY: 1086400 6422.8485 12309.5282 5026.7583 257.4030 -112961.9445 952.9512 3.0323 0.0000 35262.7300 -52726.6930 308.9501 -87989.4230 -52533.2702 309.5698 -12372.7508 -239.9479 456174.9802 1.5743 1.2578 SMD 1086500 -10.8343 -11.4928 1.40725 0 0 -479.006 PRESSURE: 1086500 -11727.4 -218.149 -281.922 -218.149 -11180.3 77.36 -284.885 76.7542 -13325.4 GPRESSURE: 1086500 596.492 -52.7567 -18.7652 110.486 645.052 -58.014 106.952 30.9248 -1111.04 PRESSAVG: 1086500 640.958 112.571 -84.3775 112.571 574.229 6.94527 -86.1889 13.1492 -1209.76 GPRESSAVG: 1086500 642.978 107.863 -75.9027 112.237 576.486 6.63139 -82.0476 16.6207 -1215.11 ENERGY: 1086500 6445.7923 12263.2534 5072.3595 247.4911 -113369.0900 1187.4817 4.0257 0.0000 35404.2770 -52744.4092 310.1903 -88148.6863 -52554.4272 309.9558 -12077.6935 43.5008 454881.6055 1.8079 1.4529 SMD 1086600 -11.0128 -11.6577 1.21317 0 0 -465.591 PRESSURE: 1086600 -11452.9 -126.067 -171.167 -126.067 -11545.1 291.018 -164.651 290.981 -13105.2 GPRESSURE: 1086600 721.489 129.462 -16.1925 220.044 550.317 124.96 2.67282 185.441 -1048.5 PRESSAVG: 1086600 665.572 96.5819 -9.38211 96.5819 581.969 50.1557 -9.15893 54.5158 -1207.81 GPRESSAVG: 1086600 659.845 101.46 -20.4775 94.2415 590.23 47.5326 -1.11593 49.5516 -1199.72 ENERGY: 1086600 6497.7200 12294.7054 5021.2491 251.0958 -113012.6356 872.1499 4.4539 0.0000 35268.8875 -52802.3739 309.0041 -88071.2614 -52618.4405 309.7584 -12034.3935 74.4362 455434.4711 13.2452 16.7834 SMD 1086700 -11.0453 -11.4565 1.24891 0 0 -468.143 PRESSURE: 1086700 -11652.2 9.18073 19.1497 9.18073 -11933.9 142.891 15.8254 153.994 -13002.2 GPRESSURE: 1086700 597.18 240.559 58.9069 14.8943 229.041 181.562 -45.5158 -72.5589 -827.388 PRESSAVG: 1086700 626.752 108.741 -23.1504 108.741 468.824 -3.26145 -21.1078 3.89817 -1151.76 GPRESSAVG: 1086700 636.138 97.77 -25.0699 108.757 468.521 -3.03729 -26.7441 22.9971 -1155.28 ENERGY: 1086700 6404.0899 12353.9508 5042.8763 234.3737 -113317.3701 1091.0184 2.8343 0.0000 35311.1369 -52877.0899 309.3742 -88188.2268 -52691.3436 310.0473 -12196.1185 -0.3890 455149.7808 -18.7275 -16.8726 SMD 1086800 -10.8266 -11.5258 1.15091 0 0 -461.404 PRESSURE: 1086800 -11446.4 268.75 -55.5546 268.75 -11738.5 69.2292 -56.8509 61.4655 -13189.3 GPRESSURE: 1086800 898.536 85.1595 -162.997 53.2627 615.421 -65.2072 -164.466 -275.758 -1146.84 PRESSAVG: 1086800 685.589 108.839 75.6361 108.839 572.357 49.4066 71.6006 50.4161 -1184.68 GPRESSAVG: 1086800 690.576 108.208 79.4074 100.216 572.735 53.3911 62.397 37.9158 -1190.73 ENERGY: 1086800 6502.5727 12205.7021 5088.7543 253.5583 -113439.5409 1218.0613 1.9968 0.0000 35308.8074 -52860.0880 309.3538 -88168.8954 -52680.3000 310.0045 -12124.7213 122.3726 455296.6523 24.4225 24.1920 SMD 1086900 -11.5196 -11.6405 1.3098 0 0 -472.513 PRESSURE: 1086900 -11573.9 630.124 -135.487 630.124 -11758.8 206.055 -142.028 202.432 -12949.5 GPRESSURE: 1086900 630.267 399.093 -75.737 459.258 473.169 62.4595 32.3117 16.5368 -791.566 PRESSAVG: 1086900 587.284 131.242 5.2036 131.242 489.064 1.89415 -1.23025 -3.30084 -1158.72 GPRESSAVG: 1086900 585.596 146.961 12.5813 131.695 488.318 -3.91032 5.12102 4.02557 -1159.44 ENERGY: 1086900 6516.3058 12287.0248 5022.5288 263.9354 -113589.5185 1384.5231 2.2446 0.0000 35203.7883 -52909.1677 308.4337 -88112.9560 -52729.5352 310.0742 -12094.0858 103.9566 455153.5999 -27.4559 -28.5101 SMD 1087000 -11.2294 -11.4235 1.03547 0 0 -453.522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1087000 -11811 255.296 539.452 255.296 -12035 -10.3614 535.529 -0.378623 -13613.9 GPRESSURE: 1087000 513.997 40.9515 349.299 -238.992 397.563 -101.89 481.874 -42.2795 -1111.14 PRESSAVG: 1087000 559.26 117.666 42.1657 117.666 472.644 24.0367 37.9982 27.9338 -1044.34 GPRESSAVG: 1087000 554.232 107.296 41.5382 123.883 473.003 33.758 33.3356 19.1053 -1036.37 TIMING: 1087000 CPU: 25261.2, 0.0232191/step Wall: 25261.2, 0.0232191/step, 31.6876 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1087000 6420.9412 12171.7563 5027.3619 263.0499 -113269.3860 990.9109 2.8813 0.0000 35396.0986 -52996.3860 310.1186 -88392.4845 -52808.5920 309.4619 -12486.6033 -66.5282 455813.1633 -4.1448 -3.0450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1087000 WRITING COORDINATES TO DCD FILE AT STEP 1087000 WRITING COORDINATES TO RESTART FILE AT STEP 1087000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1087000 FINISHED WRITING RESTART VELOCITIES SMD 1087100 -10.9297 -11.6414 1.39284 0 0 -478.421 PRESSURE: 1087100 -11958.9 131.581 162.63 131.581 -11761.3 -35.1547 154.044 -35.0838 -13396.8 GPRESSURE: 1087100 413.882 -75.54 -129.215 -25.302 695.09 -91.8652 75.8719 -175.125 -1100.84 PRESSAVG: 1087100 643.953 137.761 84.6871 137.761 440.816 25.1532 78.2797 30.6715 -1083.41 GPRESSAVG: 1087100 644.671 149.326 89.3131 140.416 440.995 17.7022 85.6381 35.2468 -1091.22 ENERGY: 1087100 6463.0974 12237.7283 4991.5656 249.6879 -113481.2685 1272.3233 4.4975 0.0000 35270.5947 -52991.7739 309.0190 -88262.3686 -52806.5186 309.2707 -12372.3099 2.7107 454307.1629 0.4522 -1.8501 SMD 1087200 -11.2242 -11.2904 0.927027 0 0 -446.127 PRESSURE: 1087200 -11407.6 410.065 330.324 410.065 -11548 312.797 324.607 324.729 -12717.8 GPRESSURE: 1087200 856.815 366.762 126.778 176.615 978.365 179.647 -13.5325 308.642 -497.794 PRESSAVG: 1087200 658.388 144.146 -8.34725 144.146 432.662 68.9218 -18.4871 79.0118 -1073.32 GPRESSAVG: 1087200 650.484 135.249 -18.5283 132.379 432.996 70.6502 -11.9386 78.5713 -1070.32 ENERGY: 1087200 6373.5982 12306.3604 5061.8236 235.4296 -113530.4388 1413.9742 5.0930 0.0000 35044.0053 -53090.1544 307.0338 -88134.1597 -52904.3386 309.2598 -11891.1294 445.7953 454235.8701 5.9114 4.3871 SMD 1087300 -11.4478 -11.3919 1.11153 0 0 -459.015 PRESSURE: 1087300 -11675.3 -152.551 272.66 -152.551 -12282.4 -350.388 260.409 -344.37 -13393.6 GPRESSURE: 1087300 514.879 -198.606 94.1721 -220.503 95.0385 -228.129 96.3145 -303.892 -1100.46 PRESSAVG: 1087300 672.35 143.425 187.675 143.425 571.334 0.849292 179.649 8.37599 -1183.49 GPRESSAVG: 1087300 679.331 150.695 190.349 156.617 565.91 -1.52956 171.605 10.1495 -1178.44 ENERGY: 1087300 6530.3331 12155.5290 5011.8055 250.3878 -113455.7869 1137.4406 4.2700 0.0000 35338.0700 -53027.9510 309.6102 -88366.0210 -52846.0437 308.7468 -12450.4254 -163.5128 454439.8014 20.0659 22.2654 SMD 1087400 -11.0263 -11.4699 0.850092 0 0 -440.92 PRESSURE: 1087400 -11794.3 -136.598 34.1193 -136.598 -11604.3 -149.327 26.7718 -147.334 -12845.4 GPRESSURE: 1087400 435.319 -176.269 -47.2794 -241.948 360.371 96.6356 24.4302 -137.714 -982.797 PRESSAVG: 1087400 586.767 65.3098 59.9649 65.3098 482.57 -22.801 50.4624 -19.8724 -1144.27 GPRESSAVG: 1087400 585.621 66.5532 64.7756 66.5553 484.09 -22.4304 50.5232 -27.9205 -1153.1 ENERGY: 1087400 6359.6183 12167.4326 5021.6709 237.2613 -112989.0611 1054.0443 2.8086 0.0000 34998.6810 -53147.5440 306.6367 -88146.2251 -52956.5465 308.4864 -12081.3643 -62.3691 455767.9588 -24.9786 -27.7958 SMD 1087500 -10.8272 -11.2788 0.719057 0 0 -431.885 PRESSURE: 1087500 -11133.3 185.988 192.208 185.988 -11598 -198.739 185.98 -190.54 -12446.1 GPRESSURE: 1087500 1002.62 30.5551 -3.59395 138.386 680.938 -64.0128 185.114 -134.346 -550.983 PRESSAVG: 1087500 588.126 57.0408 80.6042 57.0408 459.977 -42.7666 72.6659 -37.1629 -1073.17 GPRESSAVG: 1087500 589.023 58.2927 81.7732 49.5578 464.556 -39.2278 67.0126 -32.8135 -1074.04 ENERGY: 1087500 6479.0685 12088.2062 5005.5309 259.5024 -113422.6673 1317.1517 2.7307 0.0000 35118.6632 -53151.8138 307.6879 -88270.4770 -52966.3952 307.4277 -11725.7988 377.5265 455434.3906 -8.3559 -6.8188 SMD 1087600 -10.7268 -11.2203 0.570825 0 0 -421.656 PRESSURE: 1087600 -12027.7 -229.156 310.832 -229.156 -12174.6 -314.315 301.574 -302.596 -13496.4 GPRESSURE: 1087600 310.912 -154.382 48.5953 54.17 -292.77 -265.722 99.4185 -151.499 -1668.35 PRESSAVG: 1087600 597.9 29.4148 95.8481 29.4148 478.441 -58.9124 89.08 -52.4759 -1107.65 GPRESSAVG: 1087600 599.108 21.7241 96.5679 31.2193 477.762 -65.7696 93.232 -45.7214 -1108.02 ENERGY: 1087600 6486.0212 12268.3334 5067.8509 253.6542 -113462.7672 1111.3416 4.3350 0.0000 35200.7290 -53070.5019 308.4069 -88271.2308 -52888.4960 308.7946 -12566.2127 -550.0707 456653.3828 -10.4378 -10.3819 SMD 1087700 -10.9178 -11.2573 1.02581 0 0 -453.338 PRESSURE: 1087700 -11060.4 -48.5557 -43.0348 -48.5557 -11331.6 -304.869 -58.6226 -299.826 -12877.1 GPRESSURE: 1087700 1167.26 35.1377 -207.738 -101.4 636.024 -170.21 -209.769 -153.369 -750.088 PRESSAVG: 1087700 589.898 125.922 66.9904 125.922 627.733 -131.497 54.0432 -122.109 -1162.81 GPRESSAVG: 1087700 589.556 123.188 58.5192 124.498 626.004 -131.469 65.6957 -124.833 -1159 ENERGY: 1087700 6377.4456 12074.0582 5032.5566 249.7090 -113496.8529 1358.1870 4.3832 0.0000 35307.4873 -53093.0260 309.3422 -88400.5133 -52909.3870 309.5064 -11756.3982 351.0665 454229.2959 18.2724 18.8543 SMD 1087800 -10.8206 -11.3905 1.00899 0 0 -452.238 PRESSURE: 1087800 -11845.8 -97.6207 -123.937 -97.6207 -11323.7 -482.2 -137.258 -473.283 -12982.2 GPRESSURE: 1087800 373.071 138.879 -209.401 54.6561 663.967 -371.483 -98.8607 -210.788 -1051.51 PRESSAVG: 1087800 561.865 134.402 -16.3925 134.402 617.546 -39.3854 -28.0774 -34.2721 -1198.77 GPRESSAVG: 1087800 569.847 135.786 -9.37197 145.537 618.601 -45.4107 -36.0199 -36.1216 -1201.64 ENERGY: 1087800 6420.3579 12250.1095 5018.8996 259.0332 -113486.4590 1145.5725 4.6001 0.0000 35182.4247 -53205.4615 308.2465 -88387.8861 -53018.1002 308.9265 -12050.5462 -4.8244 454173.2423 -6.4533 -4.3969 SMD 1087900 -10.8601 -11.4088 1.02773 0 0 -453.609 PRESSURE: 1087900 -12329.3 -44.3915 -293.104 -44.3915 -11518.8 -500.917 -303.14 -503.785 -13481.9 GPRESSURE: 1087900 91.0615 -97.9151 -76.7494 -10.898 835.339 -255.285 -149.323 -278.393 -1417.4 PRESSAVG: 1087900 499.114 -2.3059 -93.7897 -2.3059 675.493 -185.962 -103.438 -185.319 -1220.84 GPRESSAVG: 1087900 498.32 -12.5132 -89.829 -19.5459 679.725 -175.355 -99.1136 -185.795 -1213.89 ENERGY: 1087900 6422.5731 12177.9804 5020.0509 253.2335 -113381.8435 1042.2315 4.1744 0.0000 35199.4929 -53262.1067 308.3961 -88461.5996 -53081.1558 308.4490 -12443.3238 -163.6682 455296.1454 -15.4116 -11.9477 SMD 1088000 -10.8305 -11.26 0.969308 0 0 -449.62 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1088000 -11988.4 -44.4279 333.28 -44.4279 -11516.1 -528.875 325.673 -523.188 -12730.4 GPRESSURE: 1088000 444.145 33.3084 197.962 113.062 990.744 -337.647 228.126 -145.84 -948.303 PRESSAVG: 1088000 519.76 36.3293 66.5771 36.3293 734.767 -82.9495 59.6387 -79.5355 -1159.34 GPRESSAVG: 1088000 519.998 42.4683 67.4445 41.829 731.632 -90.8051 51.2636 -71.6567 -1160.05 TIMING: 1088000 CPU: 25284.7, 0.0234614/step Wall: 25284.7, 0.0234614/step, 32.0118 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1088000 6326.1278 12387.8654 5063.8211 242.5617 -113491.1469 1176.8334 3.1998 0.0000 35102.9655 -53187.7722 307.5504 -88290.7377 -52997.7999 307.9434 -12078.2946 162.1952 456034.3868 31.7304 30.5278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1088000 WRITING COORDINATES TO DCD FILE AT STEP 1088000 WRITING COORDINATES TO RESTART FILE AT STEP 1088000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1088000 FINISHED WRITING RESTART VELOCITIES SMD 1088100 -10.8514 -11.2703 1.09994 0 0 -458.766 PRESSURE: 1088100 -12384.3 201.485 399.305 201.485 -12200.9 -146.441 376.175 -147.513 -13750.7 GPRESSURE: 1088100 37.5652 61.8697 323.616 142.44 294.778 -34.3323 82.146 -210.281 -1722.66 PRESSAVG: 1088100 468.566 -27.716 77.6907 -27.716 622.216 -88.5452 65.2544 -84.2937 -1072.36 GPRESSAVG: 1088100 468.29 -16.9568 68.0538 -17.1954 612.667 -76.5163 67.5146 -99.0999 -1070.5 ENERGY: 1088100 6316.4541 12234.5018 4997.7637 236.8753 -113260.5643 976.8936 3.4061 0.0000 35272.4116 -53222.2580 309.0349 -88494.6696 -53035.1743 308.4110 -12778.6251 -463.4387 457615.0477 6.1419 3.4850 SMD 1088200 -11.0409 -11.5195 1.43041 0 0 -481.796 PRESSURE: 1088200 -11571.8 66.6335 104.086 66.6335 -12050.4 12.2773 79.8748 4.46212 -13754.6 GPRESSURE: 1088200 661.014 130.923 77.6241 -111.743 348.277 -84.8655 -58.1255 -100.572 -1668.65 PRESSAVG: 1088200 466.568 -11.0082 102.843 -11.0082 649.236 -58.1558 77.9238 -65.7601 -1064.68 GPRESSAVG: 1088200 467.772 -14.0012 110.006 -20.1588 649.157 -60.0059 73.6242 -63.4625 -1068.04 ENERGY: 1088200 6478.4027 12187.4156 4994.9224 235.4863 -113386.7001 1145.8759 3.7516 0.0000 35105.6927 -53235.1530 307.5742 -88340.8458 -53048.0927 308.3868 -12458.9102 -219.7878 456071.3348 17.0399 16.2978 LDB: ============= START OF LOAD BALANCING ============== 25333.8 LDB: ============== END OF LOAD BALANCING =============== 25333.8 SMD 1088300 -10.996 -11.2728 1.45183 0 0 -483.354 PRESSURE: 1088300 -11590.1 -184.226 208.483 -184.226 -11725.7 -219.967 198.993 -223.795 -13372.5 GPRESSURE: 1088300 674.479 -38.4364 62.6489 -36.4394 524.581 -80.2913 76.6594 55.5248 -1406.56 PRESSAVG: 1088300 643.841 2.34851 138.196 2.34851 614.843 -42.3963 121.373 -49.3664 -1244.49 GPRESSAVG: 1088300 633.845 0.798202 130.187 1.4102 625.182 -43.5327 136.441 -48.0663 -1251.96 ENERGY: 1088300 6436.3634 12162.5656 5004.0554 228.6238 -113167.6052 996.2152 1.6862 0.0000 35060.2530 -53277.8426 307.1761 -88338.0956 -53094.6876 308.4816 -12229.4464 -69.1657 456121.7935 4.7305 2.3566 LDB: ============= START OF LOAD BALANCING ============== 25336.1 LDB: TIME 25336.1 LOAD: AVG 1.54108 MAX 1.57748 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2588 LDB: TIME 25336.1 LOAD: AVG 1.54108 MAX 1.57748 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2588 LDB: ============== END OF LOAD BALANCING =============== 25336.1 SMD 1088400 -11.023 -11.4014 1.41268 0 0 -480.703 PRESSURE: 1088400 -11370 -210.584 -149.204 -210.584 -11640.4 -89.1409 -161.095 -99.9498 -13200.5 GPRESSURE: 1088400 917.752 -186.238 -62.6526 -198.713 738.731 -25.8778 -51.5163 59.2116 -831.965 PRESSAVG: 1088400 465.338 42.5925 -0.398962 42.5925 471.066 43.352 -12.2474 38.1245 -910.32 GPRESSAVG: 1088400 467.37 28.3188 11.0676 62.2961 471.054 44.8521 -26.8091 38.0013 -908.034 ENERGY: 1088400 6312.1736 12283.0343 5014.9846 258.0209 -113756.3184 1305.0797 2.9991 0.0000 35251.7344 -53328.2918 308.8538 -88580.0262 -53131.2530 307.9608 -12070.2795 274.8395 454623.6818 8.6948 10.1300 SMD 1088500 -10.9455 -11.3634 1.80806 0 0 -508.243 PRESSURE: 1088500 -11174.1 45.2673 -368.206 45.2673 -11722.4 86.1337 -380.908 69.9927 -13190.8 GPRESSURE: 1088500 722.191 4.53791 -211.178 -1.0676 391.025 58.3352 -193.451 -31.1097 -1059.24 PRESSAVG: 1088500 497.271 5.22404 -1.16946 5.22404 612.739 -5.56577 -10.7929 -21.2856 -1090.03 GPRESSAVG: 1088500 490.296 20.4179 -11.8605 0.573594 610.948 -17.4995 -8.84679 -16.7284 -1088.46 ENERGY: 1088500 6420.5642 12081.5958 5009.0950 248.3078 -113384.8933 1087.1459 3.0074 0.0000 35176.3707 -53358.8064 308.1935 -88535.1771 -53169.7605 308.1289 -12029.1007 17.9935 454407.5895 6.6594 4.2613 SMD 1088600 -10.8706 -11.4599 1.68125 0 0 -499.502 PRESSURE: 1088600 -11959.2 14.3347 164.236 14.3347 -11068.1 216.046 161.05 210.074 -12819.1 GPRESSURE: 1088600 220.639 47.4069 57.1309 -83.2732 690.98 107.22 229.791 276.394 -808.473 PRESSAVG: 1088600 546.047 46.5994 -24.151 46.5994 475.844 62.1208 -36.6125 54.2705 -1038.04 GPRESSAVG: 1088600 552.73 44.2317 -23.6385 35.9926 474.505 62.8826 -35.7617 51.9465 -1037.81 ENERGY: 1088600 6461.2391 12250.0009 5045.3875 244.8512 -113270.0866 985.2410 3.2805 0.0000 34925.1961 -53354.8904 305.9928 -88280.0865 -53166.8445 307.6691 -11948.8049 34.3821 454607.9496 -5.3832 -3.5242 SMD 1088700 -10.9948 -11.2971 1.47178 0 0 -485.018 PRESSURE: 1088700 -11563.6 -130.163 258.272 -130.163 -11568.2 241.911 240.521 243.65 -12858.1 GPRESSURE: 1088700 740.919 -79.3651 155.81 -220.182 707.378 205.298 -96.5359 62.9428 -811.174 PRESSAVG: 1088700 463.589 -45.9323 79.5254 -45.9323 522.234 79.3771 68.1918 75.182 -963.405 GPRESSAVG: 1088700 465.474 -40.6429 86.6278 -48.3483 524.019 81.0596 64.6353 70.78 -962.691 ENERGY: 1088700 6379.9496 12088.4272 5010.4269 251.8609 -113409.9676 1093.6288 2.3612 0.0000 35189.8242 -53393.4888 308.3114 -88583.3130 -53206.9728 307.2263 -11996.6304 212.3741 454982.5999 7.4725 8.9339 SMD 1088800 -11.0542 -11.6073 1.22948 0 0 -468.252 PRESSURE: 1088800 -11585.1 258.151 317.429 258.151 -11519.1 371.303 306.639 362.61 -13130.6 GPRESSURE: 1088800 698.384 21.3238 131.157 71.8602 533.346 165.573 -28.3916 -3.71304 -1207.22 PRESSAVG: 1088800 546.117 -31.8062 55.4899 -31.8062 598.642 21.3632 41.9025 17.8793 -1188.19 GPRESSAVG: 1088800 555.29 -35.2399 44.2397 -19.7575 602.532 27.8993 42.854 18.6885 -1183.16 ENERGY: 1088800 6435.5471 12183.6854 4988.8719 245.4395 -113483.3225 1309.3956 2.1154 0.0000 34820.4501 -53497.8175 305.0751 -88318.2676 -53307.9027 307.6085 -12078.2684 8.1697 455204.2446 -14.4785 -8.4474 SMD 1088900 -11.0001 -11.2583 1.25405 0 0 -470.029 PRESSURE: 1088900 -12078.4 208.314 -304.957 208.314 -11343.9 84.7049 -315.33 87.3457 -13474.6 GPRESSURE: 1088900 230.862 -34.4126 -215.669 60.6343 494.621 -97.6114 -350.658 91.766 -1385.64 PRESSAVG: 1088900 484.803 81.3945 -132.598 81.3945 669.436 47.9867 -143.616 48.64 -1057.87 GPRESSAVG: 1088900 477.059 83.173 -133.69 63.0014 666.346 44.1907 -131.924 51.9199 -1062.86 ENERGY: 1088900 6368.2100 12117.8927 5047.8536 237.9578 -113263.0591 960.5280 1.6523 0.0000 35046.7980 -53482.1667 307.0582 -88528.9647 -53288.9826 306.5629 -12298.9931 -220.0515 455712.4435 32.1243 26.8477 SMD 1089000 -11.0292 -11.4891 1.71408 0 0 -502.061 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1089000 -11668.4 -215.275 -244.679 -215.275 -11357.8 4.47008 -259.491 11.4988 -12958.7 GPRESSURE: 1089000 822.82 -174.173 -319.73 -190.678 895.631 3.50819 -271.165 91.9289 -692.987 PRESSAVG: 1089000 378.87 -25.4238 -46.419 -25.4238 655.161 57.2958 -57.2438 60.8351 -1134.7 GPRESSAVG: 1089000 381.649 -31.0439 -28.462 -20.7107 670.798 54.7225 -56.0418 63.5774 -1134.21 TIMING: 1089000 CPU: 25308, 0.0233237/step Wall: 25308, 0.0233237/step, 31.8174 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1089000 6318.7917 12105.5421 4918.1609 227.9099 -113569.6469 1349.0336 2.6392 0.0000 35090.4612 -53557.1083 307.4408 -88647.5695 -53366.3963 306.9725 -11994.9637 341.8217 455089.6784 -33.5557 -27.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1089000 WRITING COORDINATES TO DCD FILE AT STEP 1089000 WRITING COORDINATES TO RESTART FILE AT STEP 1089000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1089000 FINISHED WRITING RESTART VELOCITIES SMD 1089100 -11.1299 -11.2629 1.34876 0 0 -476.748 PRESSURE: 1089100 -12384.7 -89.4315 -237.856 -89.4315 -11521.4 190.502 -249.526 194.636 -13611.5 GPRESSURE: 1089100 159.183 104.427 -90.0311 47.2529 612.882 153.288 -116.779 120.887 -1251.72 PRESSAVG: 1089100 407.342 49.4209 -46.1674 49.4209 738.215 38.6897 -60.7362 43.8313 -1072.75 GPRESSAVG: 1089100 412.22 59.8204 -47.4168 50.6519 720.459 35.51 -62.3786 51.9368 -1074.63 ENERGY: 1089100 6473.7049 12121.2024 4976.2180 249.5503 -113363.1469 1044.7287 2.8397 0.0000 35065.3540 -53429.5488 307.2208 -88494.9028 -53245.4116 307.2008 -12505.8675 -159.8835 456205.6997 24.2680 19.3482 SMD 1089200 -11.0843 -11.3606 1.52044 0 0 -488.746 PRESSURE: 1089200 -12138.7 -171.585 -272.193 -171.585 -11605.4 52.7942 -289.637 53.7024 -13339.9 GPRESSURE: 1089200 277.838 85.857 93.6003 -37.6556 680.009 -21.9643 46.8024 -35.5552 -1192.82 PRESSAVG: 1089200 441.692 66.8027 -138.521 66.8027 677.411 -20.627 -151.385 -18.1124 -1162.96 GPRESSAVG: 1089200 432.49 57.6111 -136.975 68.4635 671.44 -6.27685 -158.382 -31.1847 -1162.03 ENERGY: 1089200 6322.0010 12076.8790 5017.3956 240.6910 -113406.8812 1116.3437 3.0589 0.0000 35150.8228 -53479.6891 307.9696 -88630.5119 -53296.3729 307.5652 -12361.3501 -78.3250 455870.6942 -14.6205 -19.3677 SMD 1089300 -11.2854 -11.3095 1.99692 0 0 -521.921 PRESSURE: 1089300 -11631.2 -36.6234 -669.952 -36.6234 -11700.7 441.916 -698.402 439.976 -13440.2 GPRESSURE: 1089300 627.373 18.38 -378.34 16.1379 526.959 107.925 -69.3601 293.869 -1097.8 PRESSAVG: 1089300 477.54 -59.6907 -211.881 -59.6907 622.377 89.6778 -235.43 90.2797 -1085.5 GPRESSAVG: 1089300 480.988 -61.001 -221.839 -69.6563 632.753 79.9974 -227.365 85.6449 -1090.9 ENERGY: 1089300 6423.5297 12158.5765 5059.8252 253.3013 -113352.9939 1041.4302 4.9276 0.0000 34952.7564 -53458.6470 306.2343 -88411.4034 -53277.0163 307.0969 -12257.3616 18.8443 456112.9207 4.8054 7.6145 SMD 1089400 -11.2871 -11.4104 1.44133 0 0 -483.388 PRESSURE: 1089400 -11947.5 323.318 -324.198 323.318 -10943.5 211.363 -346.527 212.978 -13156.8 GPRESSURE: 1089400 423.668 163.621 141.909 313.946 937.574 -54.4478 33.7208 207.074 -908.888 PRESSAVG: 1089400 444.879 -30.8408 -131.487 -30.8408 699.106 99.8959 -153.492 99.3224 -1106.92 GPRESSAVG: 1089400 434.525 -31.1407 -128.5 -13.1456 692.51 86.8828 -154.975 110.486 -1097.29 ENERGY: 1089400 6433.0198 12105.3693 5048.3787 233.8301 -113747.5167 1266.0015 4.8483 0.0000 35294.0298 -53362.0392 309.2243 -88656.0690 -53174.8440 307.8096 -12015.9380 150.7845 454578.3545 12.3535 9.9157 SMD 1089500 -10.9409 -11.3369 1.72578 0 0 -503.221 PRESSURE: 1089500 -12326.4 104.95 -229.507 104.95 -11366.7 31.6801 -255.733 38.5483 -13294.5 GPRESSURE: 1089500 168.5 107.583 -160.211 -15.2938 454.414 -132.662 -43.1069 34.1266 -1395.58 PRESSAVG: 1089500 468.509 24.3335 -25.4533 24.3335 606.579 -11.1543 -48.8959 -7.19512 -1068 GPRESSAVG: 1089500 481.71 15.2145 -24.6746 23.3221 603.287 2.72665 -59.8236 -11.0584 -1069.89 ENERGY: 1089500 6491.5786 12211.1918 5019.5081 225.1042 -113347.7201 909.5559 4.0714 0.0000 35040.9089 -53445.8014 307.0067 -88486.7103 -53262.5313 308.2903 -12329.2093 -257.5551 455744.6827 2.3628 5.0352 SMD 1089600 -11.0802 -11.4747 1.19385 0 0 -466.333 PRESSURE: 1089600 -12207.6 -247.567 -214.085 -247.567 -11997.1 313.885 -231.917 325.18 -12929.8 GPRESSURE: 1089600 25.593 -260.625 -108.27 -261.033 53.5373 201.31 -82.7402 262.715 -1218.82 PRESSAVG: 1089600 529.545 -71.0691 -169.288 -71.0691 615.511 0.291127 -193.708 9.42218 -1086.31 GPRESSAVG: 1089600 527.221 -63.9555 -181.245 -69.1417 625.457 -7.1494 -186.284 11.9165 -1082.28 ENERGY: 1089600 6428.8034 12130.1834 5011.3282 242.9671 -113288.1517 996.4837 4.6144 0.0000 35103.4475 -53370.3239 307.5546 -88473.7714 -53184.7874 307.6776 -12378.1603 -379.8971 456222.1942 19.5812 23.4651 SMD 1089700 -10.9802 -11.3351 1.17812 0 0 -465.309 PRESSURE: 1089700 -11767.9 90.1582 44.7842 90.1582 -11225.5 -98.138 33.0304 -83.2367 -12509.9 GPRESSURE: 1089700 568.178 -110.262 -65.8031 168.902 906.557 -117.854 -64.0087 -112.302 -573.886 PRESSAVG: 1089700 400.691 38.9196 -118.137 38.9196 637.543 44.2099 -132.358 58.6562 -1135.15 GPRESSAVG: 1089700 397.05 50.5645 -111.638 17.82 641.279 45.8004 -137.506 60.2765 -1136.36 ENERGY: 1089700 6395.2162 12262.5598 5080.4026 260.6790 -113431.5106 1172.2521 3.3478 0.0000 34961.8583 -53295.1949 306.3141 -88257.0532 -53106.7386 307.6911 -11834.4370 300.2831 455094.3211 -32.3054 -32.6768 SMD 1089800 -10.9884 -11.3133 1.20914 0 0 -467.534 PRESSURE: 1089800 -11971.8 -275.861 75.0747 -275.861 -11788.2 -2.88722 48.681 12.5068 -13695.1 GPRESSURE: 1089800 568.946 -216.317 -38.394 -117.034 696.618 -12.404 183.953 62.2237 -1260.13 PRESSAVG: 1089800 497.983 -72.0471 -78.3807 -72.0471 581.23 25.122 -96.2492 39.5026 -1055.65 GPRESSAVG: 1089800 493.296 -77.1012 -81.1592 -63.3083 580.745 36.9474 -83.2324 40.5334 -1059.5 ENERGY: 1089800 6359.7598 12099.6317 4998.5683 258.1170 -113254.1878 1039.1900 4.2816 0.0000 35278.3972 -53216.2421 309.0874 -88494.6394 -53021.9984 308.3705 -12485.0321 1.8098 454348.1217 7.8553 4.8453 SMD 1089900 -10.9284 -11.3101 1.58478 0 0 -493.703 PRESSURE: 1089900 -11442.6 -273.127 110.804 -273.127 -11756.4 -9.72981 90.1995 0.0907774 -13123.7 GPRESSURE: 1089900 664.658 -127.826 193.161 -197.843 625.87 55.3591 158.296 -136.83 -827.833 PRESSAVG: 1089900 582.033 -127.017 -21.831 -127.017 611.157 4.59254 -47.3887 20.0212 -1094.61 GPRESSAVG: 1089900 585.926 -134.852 -18.0964 -110.961 605.064 0.996956 -46.531 18.54 -1091.83 ENERGY: 1089900 6399.6784 12309.2041 5018.1410 249.7519 -113347.9202 1142.3420 5.8912 0.0000 34967.6102 -53255.3015 306.3645 -88222.9117 -53067.1223 308.8738 -12107.5557 154.2316 453828.7769 32.8614 33.0543 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1090000 -10.9182 -11.2901 1.44854 0 0 -484.306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1090000 -11720 -207.178 -332.613 -207.178 -11392.4 105.448 -344.549 112.051 -13389.6 GPRESSURE: 1090000 471.117 -42.1911 -49.481 73.9161 606.404 161.299 -146.407 127.942 -1171.61 PRESSAVG: 1090000 542.873 -125.69 -97.7473 -125.69 450.308 111.888 -111.6 120.258 -1033.65 GPRESSAVG: 1090000 536.064 -118.212 -92.4493 -128.173 452.831 116.097 -114.758 122.552 -1037.62 TIMING: 1090000 CPU: 25331.3, 0.0233462/step Wall: 25331.3, 0.0233462/step, 31.8417 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090000 6397.9948 12277.5436 5011.2654 251.8450 -113246.7833 960.7612 3.4265 0.0000 35109.1399 -53234.8069 307.6044 -88343.9468 -53045.7079 307.8700 -12167.3406 -31.3627 454153.7473 -13.4898 -16.2422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1090000 WRITING COORDINATES TO DCD FILE AT STEP 1090000 WRITING COORDINATES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART VELOCITIES SMD 1090100 -11.1503 -11.3697 1.80795 0 0 -509.347 PRESSURE: 1090100 -11736.3 -229.143 -606.438 -229.143 -11072.3 21.0096 -616.365 36.4133 -13111.3 GPRESSURE: 1090100 512.353 -11.5136 -214.064 -65.1563 1095.84 150.219 -290.165 159.448 -769.525 PRESSAVG: 1090100 524.132 -53.1603 -138.874 -53.1603 677.705 44.4796 -151.264 56.0199 -1180.14 GPRESSAVG: 1090100 529.516 -61.424 -140.051 -56.4468 671.845 38.1616 -150.207 53.1185 -1181.06 ENERGY: 1090100 6325.6878 12311.4647 4978.1755 254.6081 -113450.9531 1177.0220 2.1188 0.0000 35260.6622 -53141.2140 308.9320 -88401.8762 -52951.6433 309.3006 -11973.2685 279.5569 453995.9790 7.2316 6.7656 SMD 1090200 -11.1991 -11.555 1.94756 0 0 -519.116 PRESSURE: 1090200 -11650 -532.863 119.207 -532.863 -11655.6 -323.395 116.339 -298.673 -13322.1 GPRESSURE: 1090200 464.464 -389.638 195.316 -337.216 498.944 -222.129 45.0974 -205.914 -1211.72 PRESSAVG: 1090200 557.27 -189.692 -43.7717 -189.692 527.565 -21.368 -50.1507 -0.32314 -1097.27 GPRESSAVG: 1090200 556.379 -182.779 -57.0812 -186.58 531.118 -24.2424 -46.347 0.553656 -1097.03 ENERGY: 1090200 6339.0763 12186.2472 5024.5053 245.0162 -113101.3078 1047.0940 2.7952 0.0000 35152.7218 -53103.8519 307.9863 -88256.5737 -52919.6507 309.5566 -12209.2059 -82.7707 454462.9303 -4.1453 -3.1769 SMD 1090300 -11.08 -11.5204 1.71057 0 0 -502.72 PRESSURE: 1090300 -11390.8 -11.0454 15.239 -11.0454 -12068.7 374.045 6.88874 378.175 -13030.7 GPRESSURE: 1090300 581.627 -197.832 -63.5185 -12.4211 72.4233 392.569 -140.208 404.316 -1452.6 PRESSAVG: 1090300 548.164 -158.196 14.5338 -158.196 502.088 85.8233 8.14021 104.653 -1146.76 GPRESSAVG: 1090300 550.285 -156.023 27.422 -164.128 510.47 86.466 -6.54389 105.296 -1148.05 ENERGY: 1090300 6365.6314 12202.5003 5049.9057 236.0993 -113212.1025 989.3337 2.7062 0.0000 35196.4763 -53169.4496 308.3696 -88365.9258 -52983.2479 308.5836 -12163.4220 -266.1837 454387.7576 -32.1688 -29.0991 SMD 1090400 -11.1862 -11.1838 1.49837 0 0 -488.046 PRESSURE: 1090400 -12199.3 -194.675 -472.679 -194.675 -11768 118.286 -468.17 130.926 -13737.4 GPRESSURE: 1090400 102.019 -9.39333 -161.725 -82.3844 128.452 193.971 -328.836 181.027 -1846.08 PRESSAVG: 1090400 608.393 -66.9873 -196.951 -66.9873 654.658 164.992 -201.356 173.791 -1266.96 GPRESSAVG: 1090400 621.407 -63.081 -193.09 -77.2773 651.996 167.095 -185.422 164.505 -1260.64 ENERGY: 1090400 6416.9125 12122.7409 5068.6655 254.5076 -113206.2988 1031.3187 1.7044 0.0000 35201.3676 -53109.0816 308.4125 -88310.4492 -52930.6300 309.6028 -12568.2201 -538.5371 454436.0912 -1.3022 4.2536 SMD 1090500 -10.8691 -11.0867 1.13865 0 0 -463.123 PRESSURE: 1090500 -11700.7 -169.354 -296.67 -169.354 -11276.4 -287.862 -316.075 -275.497 -12867.8 GPRESSURE: 1090500 785.823 117.844 -74.7107 -159.073 857.173 -179.354 -109.009 -227.158 -863.474 PRESSAVG: 1090500 566.093 -89.9645 -151.735 -89.9645 661.002 24.3833 -160.965 38.7013 -1208.31 GPRESSAVG: 1090500 561.379 -97.6123 -162.084 -70.6644 656.328 19.7669 -167.888 52.8793 -1209.35 ENERGY: 1090500 6325.4302 12075.6438 5086.2919 226.8680 -113430.1245 1279.8739 2.8898 0.0000 35273.2606 -53159.8663 309.0424 -88433.1270 -52972.4569 309.6593 -11948.3018 259.8406 454088.5554 6.2615 2.7851 SMD 1090600 -11.2662 -11.1523 1.40222 0 0 -481.504 PRESSURE: 1090600 -11609.6 -56.777 -220.548 -56.777 -11901.6 293.594 -233.331 293.334 -12948.6 GPRESSURE: 1090600 817.467 44.222 -90.9018 -28.7384 786.437 270.01 -49.6935 304.606 -600.072 PRESSAVG: 1090600 591.534 11.6576 -51.2814 11.6576 614.816 31.0073 -66.1647 33.4126 -1144.13 GPRESSAVG: 1090600 586.477 19.4518 -50.1842 8.06815 610.045 32.3198 -68.5785 22.9972 -1139.32 ENERGY: 1090600 6279.0350 12124.4097 5017.6259 261.7953 -113528.8793 1326.0399 2.5910 0.0000 35385.8349 -53131.5476 310.0287 -88517.3825 -52942.3503 309.3153 -12153.2594 334.6104 454398.4047 20.7394 19.0666 SMD 1090700 -11.3168 -11.0062 1.41779 0 0 -482.656 PRESSURE: 1090700 -11997.2 123.345 -169.838 123.345 -12117.2 259.942 -167.113 261.217 -13439.3 GPRESSURE: 1090700 319.08 90.0975 -15.3895 267.272 524.344 206.922 53.6077 89.3368 -991.067 PRESSAVG: 1090700 546.218 52.6293 -59.6573 52.6293 588.256 -0.482642 -66.2852 0.139119 -1182.54 GPRESSAVG: 1090700 548.042 43.4714 -51.0179 44.2681 601.072 11.6393 -63.6346 -11.2221 -1193.92 ENERGY: 1090700 6303.4163 12141.1485 5034.2047 250.3814 -113235.7579 1099.6094 3.0998 0.0000 35298.7673 -53105.1305 309.2658 -88403.8978 -52918.3777 308.7624 -12517.8926 -49.2142 454764.3023 -16.0234 -14.9365 SMD 1090800 -11.1399 -11.4134 1.51197 0 0 -489.269 PRESSURE: 1090800 -11659.9 -120.826 -364.926 -120.826 -11356.2 162.916 -375.251 164.921 -13295.2 GPRESSURE: 1090800 642.273 76.1603 -43.3991 -180.335 1043.08 102.856 31.1587 -57.68 -743.158 PRESSAVG: 1090800 529.504 -71.9498 -28.0281 -71.9498 632.552 45.3342 -34.0969 49.1327 -1079.54 GPRESSAVG: 1090800 531.603 -68.9625 -32.5974 -69.4833 619.772 32.7268 -28.7996 54.2224 -1080.88 ENERGY: 1090800 6342.6992 12259.9689 5020.6315 239.4219 -113345.9653 1183.3563 3.0698 0.0000 35186.9459 -53109.8719 308.2861 -88296.8178 -52927.7655 308.8195 -12103.7684 314.0659 454157.5984 27.5040 23.4976 SMD 1090900 -11.3169 -11.3859 1.48789 0 0 -487.666 PRESSURE: 1090900 -11943.2 84.391 -271.384 84.391 -11578.4 -149.113 -279.472 -140.625 -13377.3 GPRESSURE: 1090900 501.669 149.394 191.63 116.989 601.987 -190.416 82.9785 -162.209 -1146.94 PRESSAVG: 1090900 401.05 -88.3844 -54.5521 -88.3844 529.858 7.54464 -59.5779 6.30556 -940.407 GPRESSAVG: 1090900 393.636 -83.5492 -55.3067 -93.4059 527.995 11.4618 -70.179 4.46537 -937.607 ENERGY: 1090900 6460.7442 12181.4472 5046.4772 265.0743 -113217.4620 1122.7570 2.9959 0.0000 35066.0438 -53071.9225 307.2269 -88137.9664 -52898.5612 308.7609 -12299.6446 -14.4284 455275.1202 -3.1662 -5.3254 SMD 1091000 -11.3671 -11.3685 1.05977 0 0 -457.99 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1091000 -11398.3 358.876 -142.319 358.876 -11352.5 56.6685 -154.366 70.1221 -12986 GPRESSURE: 1091000 713.092 193.954 176.753 100.863 660.308 -103.45 2.31312 -9.48582 -1292.17 PRESSAVG: 1091000 436.222 -38.6283 0.176905 -38.6283 545.943 98.1913 -8.4568 109.198 -1049.09 GPRESSAVG: 1091000 444.166 -37.4133 -4.51499 -42.5124 547.249 100.092 -7.5645 118.687 -1046.78 TIMING: 1091000 CPU: 25354.8, 0.0234137/step Wall: 25354.8, 0.0234137/step, 31.9271 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1091000 6323.4666 12238.3569 5003.7449 240.2179 -112977.1140 989.2936 2.2680 0.0000 35188.7087 -52991.0574 308.3016 -88179.7661 -52808.2945 309.4417 -11912.2681 27.0757 456174.6839 -22.3078 -18.4566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1091000 WRITING COORDINATES TO DCD FILE AT STEP 1091000 WRITING COORDINATES TO RESTART FILE AT STEP 1091000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1091000 FINISHED WRITING RESTART VELOCITIES SMD 1091100 -11.2562 -11.4518 1.32664 0 0 -476.601 PRESSURE: 1091100 -11390.5 70.8521 -508.369 70.8521 -11836.3 -177.532 -517.807 -168.8 -13389.1 GPRESSURE: 1091100 635.557 41.3909 -155.323 -36.9881 504.211 -189.742 -234.301 -98.813 -1660.74 PRESSAVG: 1091100 497.193 -37.9174 -146.233 -37.9174 654.81 5.38929 -154.551 16.4642 -1198.13 GPRESSAVG: 1091100 495.052 -33.2322 -143.362 -35.5752 666.576 14.0132 -153.505 18.9551 -1207.04 ENERGY: 1091100 6325.7253 12212.6453 5048.7150 244.2019 -113369.7199 1308.3291 3.4312 0.0000 35195.7951 -53030.8769 308.3637 -88226.6721 -52850.2627 309.3110 -12205.2787 -173.6562 455790.9538 -15.3758 -15.1358 SMD 1091200 -11.4568 -11.6568 1.13606 0 0 -463.429 PRESSURE: 1091200 -11461.1 -105.293 -361.289 -105.293 -12141.6 62.3247 -367.976 72.5664 -12970.6 GPRESSURE: 1091200 582.412 -94.5458 -174.436 -180.194 486.928 -55.7849 -130.677 -36.5085 -1017.34 PRESSAVG: 1091200 595.011 -57.6169 -151.471 -57.6169 561.204 8.16112 -158.623 17.1081 -1153.96 GPRESSAVG: 1091200 584.91 -62.1097 -153.163 -56.9996 564.306 1.02639 -156.265 16.1419 -1145.64 ENERGY: 1091200 6316.0551 12097.9430 5028.6180 243.2810 -113136.2447 1081.4783 3.3046 0.0000 35351.1820 -53014.3827 309.7251 -88365.5646 -52826.8909 309.1769 -12191.1417 17.3323 456636.2651 0.7532 1.1934 SMD 1091300 -11.5037 -11.3025 1.526 0 0 -490.592 PRESSURE: 1091300 -11739.4 -300.967 61.5566 -300.967 -11474.9 226.204 58.7647 242.358 -13178 GPRESSURE: 1091300 201.83 -227.749 57.1132 -259.672 697.788 208.417 96.1675 70.4263 -1118.21 PRESSAVG: 1091300 547.435 -13.1724 35.9456 -13.1724 634.473 103.099 31.0947 116.818 -1154.05 GPRESSAVG: 1091300 552.084 -8.59884 36.0221 -14.9015 617.492 106.326 14.8932 118.751 -1148.63 ENERGY: 1091300 6366.4550 12160.0996 5058.3589 243.2498 -113190.9738 1248.0240 2.4350 0.0000 35005.4356 -53106.9159 306.6959 -88112.3515 -52921.4340 308.8371 -12130.7641 -72.8634 456819.4339 9.2856 6.9813 SMD 1091400 -11.3519 -11.4654 0.945985 0 0 -450.362 PRESSURE: 1091400 -11599.9 -156.06 -44.4364 -156.06 -11727.8 124.378 -42.5444 138.107 -13255.7 GPRESSURE: 1091400 478.738 -203.9 -145.311 -163.322 810.798 127.293 -187.489 -17.8812 -1109.39 PRESSAVG: 1091400 519.424 -36.4262 -59.2495 -36.4262 642.182 56.6727 -59.537 72.8521 -1222.21 GPRESSAVG: 1091400 531.139 -50.7353 -58.9638 -24.2475 647.373 48.4913 -45.4579 67.3887 -1223.81 ENERGY: 1091400 6355.5783 12182.2152 5006.5132 247.6816 -113277.1324 1177.8827 1.9142 0.0000 35205.3612 -53099.9860 308.4475 -88305.3473 -52914.9147 308.9207 -12194.4504 60.0478 456590.9808 -20.2001 -15.0975 SMD 1091500 -11.4436 -11.0737 1.57379 0 0 -494.05 PRESSURE: 1091500 -11262.5 -84.7196 -311.593 -84.7196 -11632.7 -204.889 -321.931 -199.263 -12959 GPRESSURE: 1091500 643.312 -87.1489 -305.226 61.9791 755.517 -200.835 -411.452 -154.215 -827.321 PRESSAVG: 1091500 594.32 -63.932 -64.9456 -63.932 590.04 -5.36601 -65.9472 4.51024 -1218.81 GPRESSAVG: 1091500 586.403 -58.985 -71.2038 -69.2325 598.859 -4.31374 -60.3347 19.0253 -1223.75 ENERGY: 1091500 6373.6609 12142.9811 5053.3541 232.4878 -113223.2582 1162.2343 1.7818 0.0000 35078.7904 -53177.9678 307.3385 -88256.7581 -52996.1960 308.8054 -11951.4074 190.5027 456979.6613 -11.4837 -12.8307 SMD 1091600 -11.4834 -11.1323 1.37971 0 0 -480.635 PRESSURE: 1091600 -11552.1 -172.725 -355.234 -172.725 -11206.7 87.3571 -364.254 90.85 -12180.1 GPRESSURE: 1091600 916.938 -82.3944 -220.667 138.844 1134.2 79.334 -268.267 -29.5856 -136.703 PRESSAVG: 1091600 627.474 -6.86356 -114.616 -6.86356 575.211 86.9275 -121.939 90.7575 -1206.55 GPRESSAVG: 1091600 629.934 -9.00278 -96.2368 -3.07087 572.928 93.5897 -126.066 76.0612 -1205.82 ENERGY: 1091600 6322.3605 12101.1041 5018.9541 247.1455 -113528.4665 1410.4938 2.4795 0.0000 35181.1325 -53244.7966 308.2352 -88425.9290 -53065.1820 308.3613 -11646.2750 638.1453 455804.9780 -1.2872 -0.9858 SMD 1091700 -11.2494 -11.3942 1.20569 0 0 -468.614 PRESSURE: 1091700 -12413.3 -373.932 -115.167 -373.932 -12267.2 -40.4671 -120.689 -40.2756 -13174.3 GPRESSURE: 1091700 -85.503 -154.592 -96.018 -132.879 -32.6929 -77.8764 -181.903 -222.611 -1281.74 PRESSAVG: 1091700 523.478 22.9927 -81.4872 22.9927 569.266 1.68894 -90.4248 2.1978 -1076 GPRESSAVG: 1091700 518.707 21.0856 -86.7944 15.5136 566.216 -3.80315 -84.1037 3.88899 -1074.74 ENERGY: 1091700 6310.1131 12100.9518 5042.5365 262.8468 -113115.6550 1027.6306 0.9516 0.0000 35208.3524 -53162.2721 308.4737 -88370.6245 -52978.9365 308.3075 -12618.2890 -466.6462 456777.0675 5.5814 3.3943 SMD 1091800 -11.1099 -11.0685 1.75097 0 0 -506.569 PRESSURE: 1091800 -12012.8 311.928 -164.849 311.928 -11889.7 142.535 -179.287 159.839 -13762.9 GPRESSURE: 1091800 159.37 350.151 -241.783 205.667 397.887 199.04 -162.626 53.5214 -1376.56 PRESSAVG: 1091800 505.501 -45.475 -14.9869 -45.475 571.414 185.739 -23.3224 193.543 -1105.56 GPRESSAVG: 1091800 499.866 -45.6036 -23.216 -52.6356 572.321 179.464 -42.7034 186.325 -1102.73 ENERGY: 1091800 6280.4328 12092.3658 5067.1112 243.3393 -113149.8564 1006.9052 2.5276 0.0000 35263.5745 -53193.6000 308.9575 -88457.1745 -53005.3799 308.5633 -12555.1358 -273.0995 456306.1807 -9.5487 -10.1814 SMD 1091900 -11.1604 -11.5638 1.60465 0 0 -496.472 PRESSURE: 1091900 -11544.9 252.127 -153.076 252.127 -11419 -158.534 -163.381 -146.077 -12852.7 GPRESSURE: 1091900 621.99 49.1973 -158.978 100.628 534.763 -42.2736 5.27926 -139.202 -785.718 PRESSAVG: 1091900 576.561 20.5637 -84.7278 20.5637 543.488 5.34818 -97.0138 23.8538 -1054.16 GPRESSAVG: 1091900 572.99 15.9691 -82.6211 29.556 541.909 9.12241 -90.1663 35.0412 -1054.85 ENERGY: 1091900 6349.7791 12173.5590 5012.8701 270.9715 -113495.8615 1220.3105 4.5744 0.0000 35225.8150 -53237.9819 308.6267 -88463.7969 -53050.8074 308.6764 -11938.8811 123.6784 456040.5624 21.9645 20.0157 SMD 1092000 -11.4228 -11.7025 2.00901 0 0 -524.637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1092000 -11410.6 231.142 -43.6623 231.142 -11626.8 124.928 -55.6317 134.85 -13094.8 GPRESSURE: 1092000 650.469 171.037 157.01 146.981 477.581 195.519 59.0836 69.9765 -1195.1 PRESSAVG: 1092000 555.22 -12.2815 14.5857 -12.2815 547.676 121.376 0.485475 136.124 -1061.91 GPRESSAVG: 1092000 558.435 -4.15853 5.49219 -8.12257 550.619 119.595 18.5749 134.101 -1065.14 TIMING: 1092000 CPU: 25378.2, 0.0234031/step Wall: 25378.2, 0.0234031/step, 31.9062 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1092000 6286.9068 12275.4257 4996.2193 241.7677 -113414.8314 1265.2004 3.2975 0.0000 35079.9390 -53266.0750 307.3486 -88346.0141 -53080.3425 308.9149 -12044.0368 -22.3509 455607.6655 13.6611 14.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1092000 WRITING COORDINATES TO DCD FILE AT STEP 1092000 WRITING COORDINATES TO RESTART FILE AT STEP 1092000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1092000 FINISHED WRITING RESTART VELOCITIES SMD 1092100 -11.4908 -11.6439 1.63144 0 0 -498.473 PRESSURE: 1092100 -11697.5 -49.9698 -266.269 -49.9698 -11381.7 170.085 -285.536 180.628 -13064.8 GPRESSURE: 1092100 393.567 -115.047 54.884 -37.7092 1019.97 160.484 -246.479 98.7389 -1117.34 PRESSAVG: 1092100 413.986 -56.4474 -86.5679 -56.4474 592.677 95.9804 -102.186 108.256 -1127.1 GPRESSAVG: 1092100 420.811 -55.914 -71.7008 -51.256 592.441 94.4683 -103.081 109.661 -1116.82 ENERGY: 1092100 6312.9911 12167.9006 4995.3318 220.7244 -113468.1282 1103.7638 3.0793 0.0000 35241.0960 -53423.2413 308.7606 -88664.3373 -53240.8845 308.7410 -12047.9893 98.7323 454617.1470 -40.1450 -34.5223 SMD 1092200 -11.3997 -11.5579 1.80764 0 0 -510.785 PRESSURE: 1092200 -11656.7 -120.316 54.789 -120.316 -11376 304.516 25.4773 319.966 -12714.2 GPRESSURE: 1092200 710.034 -4.00938 -55.553 -181.466 520.563 197.825 -29.8611 73.0507 -801.83 PRESSAVG: 1092200 372.737 -52.5807 -146.416 -52.5807 653.647 21.0273 -171.147 36.0859 -938.335 GPRESSAVG: 1092200 377.407 -42.5569 -161.6 -63.954 654.719 8.9222 -178.747 35.3641 -942.824 ENERGY: 1092200 6229.7037 12147.4770 4990.4068 242.2297 -113291.9691 1043.0911 3.9446 0.0000 35110.7980 -53524.3183 307.6190 -88635.1163 -53338.3264 308.1386 -11915.6503 142.9225 455086.2526 29.3497 29.7671 LDB: ============= START OF LOAD BALANCING ============== 25427.3 LDB: ============== END OF LOAD BALANCING =============== 25427.3 SMD 1092300 -11.6635 -11.4521 1.67834 0 0 -501.87 PRESSURE: 1092300 -11480.1 -81.3996 -339.858 -81.3996 -10850.5 100.11 -367.814 120.735 -12883 GPRESSURE: 1092300 902.688 -171.512 -159.453 -51.9594 1182.63 144.431 -288.909 143.643 -554.084 PRESSAVG: 1092300 494.473 -68.297 -122.462 -68.297 585.291 113.568 -152.088 131.083 -1156.67 GPRESSAVG: 1092300 494.557 -80.6815 -110.985 -64.1984 582.083 123.295 -145.541 126.52 -1154.6 ENERGY: 1092300 6193.2839 12278.5437 5036.6318 231.3934 -113802.8393 1545.1788 4.3775 0.0000 35065.3182 -53448.1120 307.2205 -88513.4303 -53257.4380 308.2510 -11737.8407 510.4114 454709.5944 -25.6338 -25.9858 LDB: ============= START OF LOAD BALANCING ============== 25429.7 LDB: TIME 25429.7 LOAD: AVG 1.54171 MAX 1.57623 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26069 LDB: TIME 25429.7 LOAD: AVG 1.54171 MAX 1.57623 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26069 LDB: ============== END OF LOAD BALANCING =============== 25429.7 SMD 1092400 -11.372 -11.5482 1.4732 0 0 -487.687 PRESSURE: 1092400 -11749.7 21.0445 -91.54 21.0445 -11654 5.4929 -111 19.7704 -13398.5 GPRESSURE: 1092400 465.603 41.8682 -48.3818 -41.22 497.67 182.356 -135.285 39.1307 -957.727 PRESSAVG: 1092400 571.322 -100.736 -91.8265 -100.736 592.6 53.9632 -113.057 70.7616 -1114.95 GPRESSAVG: 1092400 571.398 -97.3818 -88.688 -96.2657 603.234 62.6791 -118.517 71.7238 -1114.5 ENERGY: 1092400 6393.4313 12152.2335 5035.6882 242.4328 -113376.8458 1139.8766 3.8541 0.0000 34992.6929 -53416.6365 306.5842 -88409.3294 -53227.7511 307.7028 -12267.4023 1.8486 456185.7679 16.3226 20.0440 SMD 1092500 -11.3741 -11.3341 1.33367 0 0 -478.062 PRESSURE: 1092500 -12432.8 -53.4322 469.531 -53.4322 -12051.2 -190.113 442.347 -180.905 -13537 GPRESSURE: 1092500 130.286 -104.703 290.318 37.0475 92.2283 -119.469 225.205 65.9844 -1264.88 PRESSAVG: 1092500 572.65 -68.3263 -75.9867 -68.3263 485.478 -9.02499 -98.5476 5.09298 -1106.53 GPRESSAVG: 1092500 581.784 -67.7896 -80.5932 -67.5207 475.085 -13.1746 -101.098 9.5228 -1110.07 ENERGY: 1092500 6330.7067 12113.2221 5021.3639 221.6668 -113164.6711 984.3219 4.4997 0.0000 35075.0332 -53413.8568 307.3056 -88488.8900 -53227.1025 307.4944 -12673.6614 -347.4568 455802.9481 -16.1332 -17.7337 SMD 1092600 -10.7444 -11.1647 1.30412 0 0 -476.078 PRESSURE: 1092600 -11721.7 43.2723 -137.781 43.2723 -11838.5 39.7268 -165.003 49.4006 -13097.6 GPRESSURE: 1092600 870.352 166.246 -153.242 69.6899 577.918 -66.1448 -146.498 137.527 -914.613 PRESSAVG: 1092600 464.491 -24.2844 5.53503 -24.2844 572.815 74.5611 -25.2713 85.1648 -990.43 GPRESSAVG: 1092600 453.209 -19.2038 9.43161 -21.6045 573.542 80.2482 -17.1244 73.5587 -995.452 ENERGY: 1092600 6300.1432 12279.0249 5054.7595 245.7668 -113569.7512 1195.6047 4.6584 0.0000 35050.7068 -53439.0868 307.0925 -88489.7936 -53263.2175 307.4603 -12219.2737 177.8855 454388.8656 15.6255 10.4331 SMD 1092700 -11.0367 -11.1421 1.48765 0 0 -488.899 PRESSURE: 1092700 -12120.1 -118.183 -120.953 -118.183 -12122.9 336.703 -140.019 354.279 -13413.7 GPRESSURE: 1092700 490.596 81.7934 -212.512 -49.6704 396.222 329.975 5.85286 358.174 -1014.73 PRESSAVG: 1092700 563.908 -6.14117 -2.77505 -6.14117 626.957 81.5483 -28.436 94.2668 -1228.06 GPRESSAVG: 1092700 564.424 -6.98976 0.327445 -8.81893 625.903 67.9706 -27.9118 99.7962 -1225.58 ENERGY: 1092700 6322.6894 12026.6731 4996.6547 240.4438 -113361.8102 1169.2158 2.7937 0.0000 35103.3986 -53499.9411 307.5541 -88603.3398 -53320.9497 307.4307 -12552.2381 -42.6385 454660.7498 -12.3985 -11.7507 SMD 1092800 -11.1318 -11.3064 1.1343 0 0 -464.418 PRESSURE: 1092800 -11418.4 -150.813 -53.9392 -150.813 -11751.8 154.933 -75.1511 163.891 -12821.1 GPRESSURE: 1092800 765.218 139.547 18.871 74.8843 750.887 187.589 36.4646 140.148 -939.864 PRESSAVG: 1092800 519.659 0.744147 -45.7391 0.744147 653.413 106.246 -66.1254 118.464 -1098.32 GPRESSAVG: 1092800 516.602 2.15769 -51.0721 -2.51074 651.792 115.644 -73.2741 115.657 -1100.57 ENERGY: 1092800 6347.2098 12097.7548 5008.4340 254.4898 -113494.6275 1250.6750 1.9105 0.0000 35042.7329 -53491.4207 307.0226 -88534.1536 -53318.7884 307.8847 -11997.1002 192.0806 455218.4050 24.9158 22.6082 SMD 1092900 -11.2769 -11.3143 1.52295 0 0 -491.491 PRESSURE: 1092900 -11676.2 -247.756 -328.787 -247.756 -11833.1 562.135 -350.486 568.752 -13132.5 GPRESSURE: 1092900 653.686 -186.576 7.33801 -21.8013 429.548 167.136 -215.312 465.542 -1129.25 PRESSAVG: 1092900 694.017 -9.1941 -180.65 -9.1941 648.438 5.5238 -203.734 14.0345 -1270.99 GPRESSAVG: 1092900 689.963 -7.83562 -168.876 -5.41842 653.18 4.05818 -208.585 20.735 -1269.5 ENERGY: 1092900 6355.3562 12079.9231 5061.8679 245.3030 -113707.1288 1338.3181 2.7269 0.0000 35090.2809 -53533.3526 307.4392 -88623.6336 -53343.5512 307.5829 -12213.9184 -15.3372 455937.7391 23.8234 24.5465 SMD 1093000 -11.2178 -11.1598 1.43739 0 0 -485.616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1093000 -11050.7 -628.887 -187.177 -628.887 -11519 1.91863 -194.394 3.31628 -13207.1 GPRESSURE: 1093000 945.026 -253.128 -3.42193 -341.929 743.285 -101.898 -123.915 81.2871 -1160.89 PRESSAVG: 1093000 568.61 -121.385 -117.954 -121.385 640.511 -49.7555 -131.538 -49.4002 -1304.21 GPRESSAVG: 1093000 572.458 -125.743 -123.01 -138.201 640.173 -44.8537 -126.867 -52.7279 -1296.4 TIMING: 1093000 CPU: 25401.6, 0.0234071/step Wall: 25401.6, 0.0234071/step, 31.9051 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1093000 6263.3599 12212.5773 4972.9821 258.7773 -113652.7943 1339.9250 1.7561 0.0000 35150.4331 -53452.9834 307.9662 -88603.4165 -53264.5892 307.3333 -11925.6060 175.8084 456740.4850 -31.6954 -27.9232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1093000 WRITING COORDINATES TO DCD FILE AT STEP 1093000 WRITING COORDINATES TO RESTART FILE AT STEP 1093000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1093000 FINISHED WRITING RESTART VELOCITIES SMD 1093100 -11.6332 -11.2007 1.63207 0 0 -499.212 PRESSURE: 1093100 -11214 -51.563 -411.047 -51.563 -11566 -27.2075 -417.472 -24.5388 -13553.5 GPRESSURE: 1093100 666.455 140.782 -308.989 86.8313 550.508 8.55328 -214.5 72.1081 -1498.65 PRESSAVG: 1093100 639.608 -18.3412 -113.675 -18.3412 644.945 -22.1048 -120.451 -23.7487 -1295.84 GPRESSAVG: 1093100 649.968 -21.9543 -128.58 -9.7854 640.135 -25.9289 -118.311 -22.1066 -1306.19 ENERGY: 1093100 6282.3394 12142.8814 5012.1844 249.8415 -113427.0554 1251.1295 1.8034 0.0000 35003.1943 -53483.6815 306.6762 -88486.8758 -53296.6403 307.6683 -12111.1601 -93.8958 456928.0635 -3.7613 -5.3612 SMD 1093200 -11.3091 -11.4364 1.70314 0 0 -504.219 PRESSURE: 1093200 -11460.2 112.989 -15.121 112.989 -11920.9 131.736 -31.8528 131.891 -13345.1 GPRESSURE: 1093200 639.985 8.60409 -44.7756 93.5364 445.093 -74.2172 -77.6288 238.39 -1331.84 PRESSAVG: 1093200 702.452 45.768 -112.866 45.768 518.756 -39.6363 -125.591 -37.1911 -1246.12 GPRESSAVG: 1093200 692.342 40.1334 -100.806 49.9815 527.521 -38.2721 -125.03 -36.0918 -1243.56 ENERGY: 1093200 6264.5662 12140.5492 5038.1446 260.5194 -113353.8586 1209.9426 2.0571 0.0000 35101.4808 -53336.5987 307.5373 -88438.0796 -53152.7951 307.3660 -12242.0591 -82.2551 455010.7788 -8.3049 -7.8992 SMD 1093300 -11.1837 -11.4618 1.83726 0 0 -513.607 PRESSURE: 1093300 -12350.1 -70.0312 164.827 -70.0312 -11835.9 206.531 160.226 207.246 -13587.3 GPRESSURE: 1093300 -73.9107 -140.268 145.141 -134.476 310.315 66.1587 17.4814 47.0287 -1587.62 PRESSAVG: 1093300 653.919 51.9856 -41.2798 51.9856 582.082 17.1741 -54.3328 18.011 -1225.65 GPRESSAVG: 1093300 659.173 54.4951 -41.2948 44.4901 576.505 14.8463 -59.2502 13.2203 -1216.82 ENERGY: 1093300 6411.6281 12085.2506 5033.3385 245.9791 -113017.7473 956.2569 1.1978 0.0000 34969.3154 -53314.7807 306.3794 -88284.0962 -53132.0200 307.6310 -12591.0663 -450.4057 456196.5226 3.4512 6.2850 SMD 1093400 -11.0527 -11.431 1.61389 0 0 -498.157 PRESSURE: 1093400 -11736.9 275.891 -647.962 275.891 -12491.3 176.873 -639.952 186.195 -13502.4 GPRESSURE: 1093400 417.2 9.7118 -581.363 110.802 298.471 144.352 -522.298 296.678 -1422.84 PRESSAVG: 1093400 689.797 69.6179 27.5434 69.6179 517.652 36.2758 29.0329 42.0359 -1239.32 GPRESSAVG: 1093400 685.37 66.1515 22.6394 73.0116 522.584 40.3994 17.9909 40.1489 -1245.31 ENERGY: 1093400 6366.8759 12157.9899 4987.8503 235.8889 -113419.3377 1240.1256 0.7977 0.0000 35163.4447 -53266.3646 308.0802 -88429.8093 -53081.4461 307.8301 -12576.8790 -235.7234 455535.8839 -10.6221 -12.4519 SMD 1093500 -11.1196 -11.18 1.75684 0 0 -508.159 PRESSURE: 1093500 -11645.5 -98.4085 -148.67 -98.4085 -11999.4 120.178 -156.486 141.183 -13433.9 GPRESSURE: 1093500 564.07 27.137 -174.703 -173.223 354.153 136.25 -141.179 154.334 -1270.51 PRESSAVG: 1093500 596.039 -29.9676 -9.43465 -29.9676 573.164 58.2142 -12.5547 75.9263 -1160.72 GPRESSAVG: 1093500 593.971 -25.8075 -10.7158 -35.964 569.756 51.4206 -4.0763 81.2908 -1163.55 ENERGY: 1093500 6387.2852 12192.5793 5041.5229 236.1610 -113153.9502 1045.4707 1.3315 0.0000 35025.1113 -53224.4883 306.8682 -88249.5996 -53047.6333 308.1372 -12359.6185 -117.4293 455837.4847 2.8264 0.0584 SMD 1093600 -11.1052 -11.4331 1.51563 0 0 -491.469 PRESSURE: 1093600 -11656.6 -340.432 -204.281 -340.432 -11782.9 -6.8055 -207.904 11.8058 -13477 GPRESSURE: 1093600 472.727 -144.812 -200.905 -169.056 415.075 39.5582 -197.02 65.6312 -1336.64 PRESSAVG: 1093600 653.945 -87.2454 -47.8107 -87.2454 548.492 10.2389 -51.0606 30.3025 -1153.25 GPRESSAVG: 1093600 655.485 -82.0049 -46.2377 -73.1789 543.28 16.1909 -43.4495 23.0793 -1150.23 ENERGY: 1093600 6316.2096 12186.3879 5049.9969 244.2007 -113216.4053 1093.2182 1.6280 0.0000 35083.9200 -53240.8439 307.3835 -88324.7639 -53062.7401 307.6234 -12305.5098 -149.6127 455421.1449 16.3968 16.1793 SMD 1093700 -10.9643 -11.2938 1.36744 0 0 -481.242 PRESSURE: 1093700 -11298.9 -160.134 -217.231 -160.134 -11145.5 67.8409 -220.268 75.7119 -12558.6 GPRESSURE: 1093700 925.291 17.3981 -299.379 1.02399 994.927 145.641 -340.805 -62.941 -663.624 PRESSAVG: 1093700 559.057 -0.715333 -60.3748 -0.715333 522.124 4.61168 -64.4141 18.691 -1116.92 GPRESSAVG: 1093700 563.861 5.49254 -60.7549 2.06934 523.012 3.50126 -70.1711 30.949 -1116.65 ENERGY: 1093700 6321.1853 12164.9075 5017.1373 249.6596 -113291.1754 1065.4609 2.5401 0.0000 35298.8684 -53171.4164 309.2667 -88470.2847 -52990.6051 308.3997 -11667.6667 418.8647 454453.8165 -11.9142 -9.9263 SMD 1093800 -11.2897 -11.3014 1.84244 0 0 -514.314 PRESSURE: 1093800 -11928.1 -313.03 -227.174 -313.03 -11308.9 6.14579 -238.348 21.9094 -13173.2 GPRESSURE: 1093800 218.126 -178.208 -163.812 -81.7651 588.532 -153.848 -127.623 -38.4422 -1218.04 PRESSAVG: 1093800 665.976 41.0563 -22.8283 41.0563 599.273 74.6372 -29.5224 82.822 -1204.63 GPRESSAVG: 1093800 663.551 31.4587 -13.0038 32.8803 604.788 69.3128 -15.6502 76.315 -1212.61 ENERGY: 1093800 6338.3750 12206.7762 5025.7210 245.4575 -113029.1405 969.3081 3.8495 0.0000 35064.2861 -53175.3671 307.2115 -88239.6532 -52988.2789 308.3674 -12136.7434 -137.1262 454502.6942 20.2070 18.5761 SMD 1093900 -11.1569 -11.5024 1.72796 0 0 -506.43 PRESSURE: 1093900 -11568.5 -422.416 -601.891 -422.416 -10983.5 -83.8143 -621.488 -74.8082 -13287.4 GPRESSURE: 1093900 550.868 -256.824 -417.82 -393.687 770.571 -252.618 -318.043 -110.639 -1265.9 PRESSAVG: 1093900 518.7 -39.4367 -116.118 -39.4367 630.103 37.9635 -127.5 47.9801 -1159.87 GPRESSAVG: 1093900 515.789 -43.6271 -132.227 -44.2227 624.461 31.33 -135.94 50.9275 -1151.32 ENERGY: 1093900 6327.7584 12146.4829 5070.3468 263.2178 -113327.0859 1079.7424 4.0446 0.0000 35308.0791 -53127.4139 309.3474 -88435.4930 -52942.2771 309.1210 -11946.4501 18.5131 454159.7915 -3.6876 -3.6885 SMD 1094000 -11.5683 -11.092 1.92207 0 0 -519.985 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1094000 -11704.3 -274.47 -246.203 -274.47 -11674.2 -106.912 -262.396 -99.6454 -13035.8 GPRESSURE: 1094000 492.465 47.4986 -3.1495 163.919 440.603 -279.827 28.8406 -175.318 -1380.37 PRESSAVG: 1094000 494.79 37.683 -161.867 37.683 749.236 -75.1433 -179.029 -66.4649 -1154.23 GPRESSAVG: 1094000 498.575 43.587 -156.558 40.6189 756.001 -65.9109 -185.194 -58.7038 -1147.52 TIMING: 1094000 CPU: 25424.8, 0.0232592/step Wall: 25424.8, 0.0232592/step, 31.6971 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1094000 6345.3270 12310.8293 5134.8904 247.2128 -113165.1306 993.5466 4.0041 0.0000 35149.4799 -52979.8404 307.9579 -88129.3203 -52802.4104 309.9202 -12138.1151 -149.1020 455011.0636 29.9304 35.6846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1094000 WRITING COORDINATES TO DCD FILE AT STEP 1094000 WRITING COORDINATES TO RESTART FILE AT STEP 1094000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1094000 FINISHED WRITING RESTART VELOCITIES SMD 1094100 -11.2986 -11.1301 1.77105 0 0 -509.563 PRESSURE: 1094100 -12348.9 -83.1001 -171.652 -83.1001 -12222.9 141.221 -181.516 151.572 -13788.2 GPRESSURE: 1094100 61.8654 -1.85001 105.237 168.842 178.802 73.4125 -73.4175 -236.993 -1664.49 PRESSAVG: 1094100 551.039 50.1312 -3.86396 50.1312 527.08 -139.99 -18.4882 -130.128 -1130.92 GPRESSAVG: 1094100 553.594 35.37 -6.70843 65.6285 531.591 -137.284 -17.6273 -145.657 -1133.69 ENERGY: 1094100 6378.6758 12200.4157 5073.7583 244.8767 -113049.1650 943.1823 3.8763 0.0000 35092.8493 -53111.5306 307.4617 -88204.3799 -52927.2291 308.8049 -12786.6903 -474.6071 455542.0220 -17.6003 -16.1682 SMD 1094200 -11.6838 -11.2283 1.80034 0 0 -511.667 PRESSURE: 1094200 -11677.3 -331.616 -252.763 -331.616 -11590.2 132.249 -267.449 143.248 -13307.9 GPRESSURE: 1094200 803.287 -23.6395 -138.385 -193.637 748.67 163.08 -142.87 146.11 -1059.57 PRESSAVG: 1094200 528.361 18.8007 41.7186 18.8007 579.363 -82.381 30.3459 -69.5611 -1099.62 GPRESSAVG: 1094200 529.459 23.5211 39.9443 6.78584 573.984 -77.0502 32.034 -56.8876 -1108.14 ENERGY: 1094200 6263.0080 12244.9795 5098.5183 263.7796 -113337.5567 1190.8442 4.5753 0.0000 35121.2862 -53150.5655 307.7109 -88271.8517 -52961.9719 307.5560 -12191.7945 164.1279 455396.6169 2.7003 -1.5671 SMD 1094300 -11.6737 -11.1854 1.33322 0 0 -479.281 PRESSURE: 1094300 -11985.4 -22.5946 -115.778 -22.5946 -11917 -144.487 -130.059 -138.395 -13363.7 GPRESSURE: 1094300 576.802 -161.284 35.8134 -53.5043 439.947 -68.3419 83.2932 -8.64019 -1231.99 PRESSAVG: 1094300 504.893 -28.8628 -107.334 -28.8628 575.102 -35.6344 -122.033 -25.5992 -1109.6 GPRESSAVG: 1094300 502.214 -19.017 -104.49 -27.0142 571.975 -38.7956 -115.936 -31.5162 -1101.33 ENERGY: 1094300 6309.7629 12150.2701 5087.7099 242.4056 -113455.0293 1387.1339 3.4958 0.0000 35125.8220 -53148.4290 307.7506 -88274.2510 -52960.5928 308.0790 -12422.0515 -71.7464 455386.9727 -9.8678 -9.0467 SMD 1094400 -11.888 -11.1888 1.24633 0 0 -473.314 PRESSURE: 1094400 -11922.7 383.533 -191.503 383.533 -11787.5 -51.989 -206.875 -56.3591 -13385.4 GPRESSURE: 1094400 620.659 225.127 -132.421 317.704 614.651 86.0766 8.91142 -117.234 -1376.49 PRESSAVG: 1094400 593.62 41.3347 54.9146 41.3347 569.989 31.1637 36.0333 33.6291 -1136.73 GPRESSAVG: 1094400 594.528 43.8222 57.4786 33.9606 575.932 31.1489 37.4427 22.9451 -1142.95 ENERGY: 1094400 6348.0867 12266.5575 5119.8391 250.5752 -113325.0874 1176.1403 2.4219 0.0000 35074.5173 -53086.9494 307.3011 -88161.4667 -52910.6986 308.8921 -12365.1925 -47.0597 455675.7288 8.9600 9.1703 SMD 1094500 -11.604 -11.0031 0.982083 0 0 -455.024 PRESSURE: 1094500 -11843.4 288.752 33.009 288.752 -11811.6 53.1046 19.5169 49.0001 -13629.5 GPRESSURE: 1094500 756.388 419.061 59.3201 88.1935 585.593 230.383 -49.7172 115.624 -1472.81 PRESSAVG: 1094500 611.485 174.088 -25.4443 174.088 555.016 -61.6272 -42.113 -67.4791 -1206.96 GPRESSAVG: 1094500 610.926 169.142 -27.8526 173.232 552.955 -58.1047 -48.8065 -55.6472 -1199.96 ENERGY: 1094500 6208.2905 12314.0722 5086.2219 263.5975 -113151.5647 974.2865 3.2300 0.0000 35160.8023 -53141.0638 308.0571 -88301.8661 -52960.8398 309.5926 -12428.1539 -43.6105 454479.4258 -13.4876 -12.0269 SMD 1094600 -11.3289 -10.7799 1.38732 0 0 -483.249 PRESSURE: 1094600 -11726.6 -86.8166 -129.368 -86.8166 -11551.8 -412.912 -140.575 -421.352 -13112.9 GPRESSURE: 1094600 459.857 -115.665 -121.614 37.3805 644.36 52.7727 -374.776 -189.16 -1083.71 PRESSAVG: 1094600 508.833 146.644 -65.1377 146.644 622.467 -38.2371 -79.0252 -44.1207 -1060.47 GPRESSAVG: 1094600 502.01 143.011 -61.3751 150.546 615.822 -37.4204 -80.7536 -43.2506 -1065.74 ENERGY: 1094600 6307.2448 12176.0691 5064.4705 279.5525 -113256.4257 948.4681 3.6050 0.0000 35401.4911 -53075.5245 310.1658 -88477.0157 -52890.1866 310.1822 -12130.4390 6.8354 454670.6603 23.6093 17.3639 SMD 1094700 -11.3553 -11.2894 0.700107 0 0 -435.571 PRESSURE: 1094700 -11535.5 183.259 -303.718 183.259 -11687.3 -262.986 -309.789 -275.312 -13528.1 GPRESSURE: 1094700 439 84.9654 -300.384 141.842 432.237 -190.852 -388.806 -64.2405 -1768.78 PRESSAVG: 1094700 623.813 102.747 -44.8946 102.747 623.814 -64.2845 -55.837 -72.5027 -1169.86 GPRESSAVG: 1094700 623.554 107.019 -43.2671 108.615 627.049 -71.0101 -57.9597 -71.882 -1173.15 ENERGY: 1094700 6426.1826 12169.4731 5066.7160 248.3909 -113000.8163 888.8025 3.6858 0.0000 35159.3138 -53038.2517 308.0440 -88197.5655 -52857.8216 309.2572 -12250.3082 -299.1796 455020.9452 25.9225 25.8187 SMD 1094800 -11.0001 -10.735 1.13629 0 0 -465.947 PRESSURE: 1094800 -11459.1 269.872 -63.1678 269.872 -11208.5 -56.5019 -73.9341 -62.2491 -12626.8 GPRESSURE: 1094800 962.813 191.453 9.86244 72.734 943.99 156.363 59.4864 141.237 -584.188 PRESSAVG: 1094800 440.744 54.1932 -129.157 54.1932 684.836 -26.4768 -138.015 -34.8592 -1192.22 GPRESSAVG: 1094800 454.013 52.3852 -135.52 51.6434 687.811 -36.462 -133.814 -39.3304 -1181.05 ENERGY: 1094800 6334.1228 12098.2961 5090.4739 247.6687 -113293.2480 1216.0109 3.0489 0.0000 35329.4998 -52974.1268 309.5351 -88303.6266 -52787.0628 309.0884 -11764.8151 440.8720 454116.9140 -22.2134 -13.0752 SMD 1094900 -11.2675 -11.1442 1.09841 0 0 -463.384 PRESSURE: 1094900 -12235.3 -141.811 -223.66 -141.811 -11516.4 -506.025 -224.701 -501.378 -13376.7 GPRESSURE: 1094900 173.047 -207.045 -318.32 -149.541 569.96 -290.643 -278.313 -282.457 -1270.33 PRESSAVG: 1094900 337.146 123.069 -75.5138 123.069 679.915 31.0243 -76.03 30.7497 -1037.79 GPRESSAVG: 1094900 335.158 122.789 -71.6201 119.725 685.202 39.7997 -81.7418 31.8411 -1039.03 ENERGY: 1094900 6299.7696 12211.9144 5051.4140 243.8698 -112863.1343 708.5270 2.5957 0.0000 35324.4934 -53020.5504 309.4912 -88345.0437 -52832.1212 310.0528 -12376.1546 -175.7755 455876.3551 -6.9083 -6.2243 SMD 1095000 -11.2931 -11.0356 1.08732 0 0 -462.683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1095000 -11807.1 248.739 -302.378 248.739 -11740.6 -248.813 -301.838 -252.054 -13667.2 GPRESSURE: 1095000 612.502 91.413 -271.932 196.269 542.311 -362.268 -217.055 -284.215 -1194.84 PRESSAVG: 1095000 585.317 173.302 -59.3485 173.302 540.985 -87.1257 -60.9254 -85.8551 -1102.98 GPRESSAVG: 1095000 577.911 169.098 -55.0164 177.345 536.137 -83.6293 -54.5031 -87.0984 -1107.68 TIMING: 1095000 CPU: 25448.1, 0.0233246/step Wall: 25448.1, 0.0233246/step, 31.7797 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1095000 6347.0401 12137.3578 5072.7798 240.6988 -112863.9392 850.8207 2.4781 0.0000 35118.1073 -53094.6565 307.6830 -88212.7638 -52909.1559 308.7541 -12404.9467 -13.3425 456250.5352 7.7743 2.1241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1095000 WRITING COORDINATES TO DCD FILE AT STEP 1095000 WRITING COORDINATES TO RESTART FILE AT STEP 1095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1095000 FINISHED WRITING RESTART VELOCITIES SMD 1095100 -11.5145 -11.3488 1.41691 0 0 -485.652 PRESSURE: 1095100 -11982.6 345.623 -139.627 345.623 -11822 -14.2703 -134.835 -4.86088 -13353.1 GPRESSURE: 1095100 380.528 287.788 -56.7945 288.915 397.778 68.4837 128.052 159.041 -1313.19 PRESSAVG: 1095100 627.237 57.9892 15.4833 57.9892 614.444 53.4609 18.5415 56.3683 -1239.14 GPRESSAVG: 1095100 630.182 65.3906 13.6448 53.6209 616.008 40.767 24.4566 61.7084 -1241.52 ENERGY: 1095100 6305.1721 12172.1696 4985.3110 254.5214 -113027.6774 1092.1453 1.3102 0.0000 35120.6428 -53096.4050 307.7052 -88217.0477 -52910.1225 308.2537 -12385.9096 -178.2962 456546.9250 0.8467 1.5555 SMD 1095200 -11.4763 -11.0582 1.46541 0 0 -489.091 PRESSURE: 1095200 -12165.2 -94.5628 -168.918 -94.5628 -12278.4 -304.783 -169.872 -299.29 -14030.3 GPRESSURE: 1095200 134.859 -81.0915 -52.3637 91.0493 351.729 -186.088 -64.2106 -233.128 -1755.83 PRESSAVG: 1095200 632.582 125.896 -83.7695 125.896 578.515 -46.8104 -82.7719 -37.0257 -1210.06 GPRESSAVG: 1095200 631.547 120.176 -87.5883 123.975 584.1 -40.8068 -86.3283 -47.2273 -1216.62 ENERGY: 1095200 6315.4340 12188.9987 5046.1193 243.5612 -113203.5176 914.6893 1.2025 0.0000 35285.7520 -53207.7606 309.1518 -88493.5126 -53026.7211 308.7378 -12824.6469 -423.0812 455609.4288 0.3464 -0.3253 SMD 1095300 -11.304 -11.1006 1.6108 0 0 -499.262 PRESSURE: 1095300 -12269.4 129.982 200.595 129.982 -12336.9 -70.897 192.694 -64.235 -13393.8 GPRESSURE: 1095300 311.403 72.9048 53.0451 15.5056 238.832 24.6434 -92.668 85.0605 -1286.06 PRESSAVG: 1095300 645.631 92.3725 48.0158 92.3725 615.688 -102.696 40.0606 -91.9698 -1196.34 GPRESSAVG: 1095300 647.549 94.3157 50.0088 89.6851 599.298 -97.7939 48.8186 -94.2898 -1193.21 ENERGY: 1095300 6381.6071 12174.9571 5049.7985 253.0179 -113141.4754 927.7567 1.9302 0.0000 35128.0455 -53224.3624 307.7701 -88352.4079 -53042.8139 308.8312 -12666.7218 -245.2737 455735.6141 21.6601 17.8791 SMD 1095400 -11.4479 -10.8264 1.59257 0 0 -498.065 PRESSURE: 1095400 -11796.2 510.181 287.058 510.181 -11361.8 368.834 271.338 373.608 -13221.7 GPRESSURE: 1095400 468.63 239.668 -48.2785 446.906 771.886 105.828 -23.1052 237.242 -1190.56 PRESSAVG: 1095400 594.271 97.4728 5.83019 97.4728 572.174 -12.4924 -6.01734 -8.81476 -1164.63 GPRESSAVG: 1095400 589.694 98.3306 -3.87994 104.088 577.175 -12.9204 -22.9233 -13.4558 -1170.11 ENERGY: 1095400 6256.4778 12293.7678 5088.9923 268.9988 -113239.1274 1081.2794 1.4393 0.0000 35029.8197 -53218.3524 306.9095 -88248.1720 -53026.8112 308.4135 -12126.5506 16.6504 455058.9013 0.6044 -1.0796 SMD 1095500 -11.3137 -11.0692 1.78226 0 0 -511.314 PRESSURE: 1095500 -11208.8 238.259 285.252 238.259 -10895.1 86.0664 270.398 81.8776 -12607.6 GPRESSURE: 1095500 1181.39 178.227 277.237 139.501 1146.49 147.198 109.284 -165.495 -725.237 PRESSAVG: 1095500 564.813 152.896 59.8288 152.896 575.425 -32.1413 44.0845 -33.2843 -1200.93 GPRESSAVG: 1095500 569.012 153.917 73.1379 142.866 569.44 -35.389 44.3644 -25.6018 -1194.64 ENERGY: 1095500 6396.1923 12134.6521 5055.2063 243.4810 -113578.8778 1319.1849 2.2069 0.0000 35157.2862 -53270.6682 308.0263 -88427.9544 -53090.4925 307.9104 -11570.5014 534.2142 454500.8825 -20.2321 -18.7287 SMD 1095600 -11.0735 -10.7854 1.55691 0 0 -495.727 PRESSURE: 1095600 -11870.4 360.775 -270.526 360.775 -12639.8 236.501 -279.16 242.081 -13510.9 GPRESSURE: 1095600 369.127 141.848 -180.312 218.34 -244.47 -19.7564 -267.252 17.9958 -1415.71 PRESSAVG: 1095600 669.185 144.816 -50.211 144.816 379.591 -15.5763 -62.5498 -14.8444 -1056.65 GPRESSAVG: 1095600 666.04 136.174 -50.2121 155.265 377.696 -23.7192 -54.1527 -15.7413 -1055.89 ENERGY: 1095600 6403.1955 12275.7146 4969.2993 234.0971 -112742.3558 750.9548 2.5480 0.0000 34915.1609 -53191.3856 305.9049 -88106.5465 -53011.7947 307.9108 -12673.6892 -430.3512 456392.0494 -2.6240 -4.0526 SMD 1095700 -10.915 -10.9365 1.65883 0 0 -502.877 PRESSURE: 1095700 -11434.5 502.155 174.893 502.155 -11588.7 -158.489 165.173 -140.742 -13061.3 GPRESSURE: 1095700 928.209 232.233 233.825 360.736 400.361 -336.72 77.6098 -287.293 -893.764 PRESSAVG: 1095700 582.931 76.8516 -85.3222 76.8516 489.79 -53.7072 -94.144 -42.6905 -1091.83 GPRESSAVG: 1095700 581.695 78.5439 -85.2212 71.9134 491.423 -43.4161 -94.8107 -38.4327 -1085.66 ENERGY: 1095700 6256.1278 12154.9873 4997.3585 262.9660 -113472.6161 1313.4153 2.2306 0.0000 35227.9446 -53257.5860 308.6453 -88485.5306 -53067.8858 308.0132 -12028.1752 144.9354 455423.9785 -6.3693 -4.1794 SMD 1095800 -11.0176 -11.2117 1.66007 0 0 -503.033 PRESSURE: 1095800 -11325.7 416.406 168.505 416.406 -11150.6 -161.464 146.089 -142.232 -12890.2 GPRESSURE: 1095800 743.735 341.292 73.3185 474.231 676.746 -109.431 102.611 -119.459 -960.094 PRESSAVG: 1095800 591.395 238.146 -72.5306 238.146 378.361 -3.85071 -85.4712 15.2372 -1085.79 GPRESSAVG: 1095800 591.052 233.978 -81.4683 236.656 385.404 3.35878 -76.671 16.2054 -1092.92 ENERGY: 1095800 6327.9094 12229.0097 5005.0310 244.5771 -113539.5653 1219.2898 2.9204 0.0000 35124.1598 -53386.6680 307.7360 -88510.8278 -53199.9703 308.5189 -11788.8151 153.4624 455873.9120 -38.6779 -38.8216 SMD 1095900 -11.2079 -10.9848 1.24296 0 0 -474.122 PRESSURE: 1095900 -11561.8 321.736 -150.632 321.736 -11744.1 178.416 -166.244 197.369 -13193.6 GPRESSURE: 1095900 457.06 225.803 -163.755 254.427 307.328 130.678 -228.317 288.717 -1020.26 PRESSAVG: 1095900 620.859 103.868 79.4538 103.868 487.856 -61.8169 57.8384 -41.7822 -1125.29 GPRESSAVG: 1095900 621.457 110.281 95.6492 110.364 490.978 -68.7245 40.0828 -35.5635 -1121.39 ENERGY: 1095900 6299.1540 12102.2429 5024.1610 266.7201 -113318.1389 1056.2804 2.9753 0.0000 35075.2538 -53491.3513 307.3076 -88566.6051 -53304.5992 307.6662 -12166.5195 -85.2898 456631.8238 -5.5263 -2.9862 SMD 1096000 -11.2547 -10.8852 1.35879 0 0 -482.239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1096000 -11557.5 119.595 -37.0629 119.595 -12144.6 -373.422 -46.1559 -353.574 -13274.5 GPRESSURE: 1096000 548.385 90.4653 14.8485 -100.196 397.738 -166.954 53.5448 -352.557 -981.005 PRESSAVG: 1096000 683.173 133.164 -74.6216 133.164 420.483 -70.4246 -86.9546 -51.924 -1185.97 GPRESSAVG: 1096000 686.441 138.05 -81.9095 128.864 423.761 -72.129 -80.1849 -59.942 -1182.52 TIMING: 1096000 CPU: 25471.5, 0.0233696/step Wall: 25471.5, 0.0233696/step, 31.8345 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1096000 6313.6525 12240.9713 5008.0566 245.3564 -113451.0677 1232.0914 2.8187 0.0000 34971.6937 -53436.4270 306.4002 -88408.1208 -53252.3508 307.0730 -12325.5326 -11.6277 456850.5056 -27.4384 -24.1061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1096000 WRITING COORDINATES TO DCD FILE AT STEP 1096000 WRITING COORDINATES TO RESTART FILE AT STEP 1096000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1096000 FINISHED WRITING RESTART VELOCITIES SMD 1096100 -10.8172 -10.8201 1.27832 0 0 -476.717 PRESSURE: 1096100 -11280.4 63.3598 -63.9225 63.3598 -11752.9 -92.7715 -72.5779 -80.3883 -12655.5 GPRESSURE: 1096100 958.298 217.368 22.7265 162.546 781.819 -103.79 -143.893 50.3884 -597.525 PRESSAVG: 1096100 615.748 148.068 24.7497 148.068 419.058 -51.7527 17.9365 -35.91 -1097.48 GPRESSAVG: 1096100 618.159 144.994 25.5758 158.092 419.544 -43.6116 12.333 -32.2084 -1110.56 ENERGY: 1096100 6322.3705 12175.3564 5006.4778 248.3532 -113471.7943 1326.2178 2.5966 0.0000 34952.5910 -53437.8310 306.2329 -88390.4220 -53254.8262 307.1870 -11896.2569 380.8642 456928.3128 -20.8910 -24.2842 SMD 1096200 -10.8632 -10.8463 1.5102 0 0 -492.898 PRESSURE: 1096200 -11907.1 41.361 -225.545 41.361 -12370.8 -135.673 -225.619 -128.877 -13271.7 GPRESSURE: 1096200 208.877 199.887 -142.696 322.757 269.301 -86.8999 -121.364 -168.122 -1121.08 PRESSAVG: 1096200 570.249 59.9209 36.9942 59.9209 537.093 -16.2638 35.3202 -8.98338 -1018.13 GPRESSAVG: 1096200 563.962 59.7198 38.221 56.3382 534.417 -32.4022 51.0047 -10.6149 -1013.7 ENERGY: 1096200 6330.8595 12113.4671 5040.9834 263.6721 -113265.9887 971.5166 1.9055 0.0000 35126.2929 -53417.2915 307.7547 -88543.5844 -53236.7167 307.6890 -12516.5338 -214.2998 457376.1620 29.7376 28.2251 LDB: ============= START OF LOAD BALANCING ============== 25520.6 LDB: ============== END OF LOAD BALANCING =============== 25520.6 SMD 1096300 -11.4221 -10.9644 1.28748 0 0 -477.493 PRESSURE: 1096300 -11317.9 -386.768 -383.399 -386.768 -11674 30.123 -382.839 39.0175 -13170.9 GPRESSURE: 1096300 1011.05 -114.48 -210.494 10.1903 1041.56 83.7105 -278.028 210.224 -1057.57 PRESSAVG: 1096300 616.106 43.7516 -68.6559 43.7516 414.712 -36.406 -67.884 -28.7915 -1063.96 GPRESSAVG: 1096300 618.559 51.2049 -75.681 48.1889 414.711 -40.4039 -71.5903 -32.2596 -1057.32 ENERGY: 1096300 6187.0161 12264.7019 5034.4751 237.7720 -113538.6255 1434.3622 1.8063 0.0000 35025.7969 -53352.6950 306.8742 -88378.4919 -53165.9773 307.8461 -12054.2509 331.6801 456193.3953 -11.0476 -8.0153 LDB: ============= START OF LOAD BALANCING ============== 25523 LDB: TIME 25523 LOAD: AVG 1.53853 MAX 1.58552 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25589 LDB: TIME 25523 LOAD: AVG 1.53853 MAX 1.58552 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25589 LDB: ============== END OF LOAD BALANCING =============== 25523 SMD 1096400 -11.6231 -10.9653 1.71352 0 0 -507.163 PRESSURE: 1096400 -11615.5 -178.648 -211.97 -178.648 -12287.1 178.813 -219.779 192.955 -12690 GPRESSURE: 1096400 710.621 45.1729 -74.7066 -65.757 430.622 164.852 -264.869 266.132 -677.492 PRESSAVG: 1096400 610.337 81.2897 8.91941 81.2897 447.573 28.7318 5.26938 36.4856 -1064.42 GPRESSAVG: 1096400 611.553 88.7634 12.8893 80.8282 443.155 45.4405 0.059284 33.5083 -1064.73 ENERGY: 1096400 6204.7140 12172.9916 5033.1606 248.6743 -113573.5476 1484.2471 2.2350 0.0000 35124.5484 -53302.9766 307.7394 -88427.5251 -53120.1973 307.9855 -12197.5057 154.5836 454635.5308 -2.1707 -3.3419 SMD 1096500 -11.3201 -11.4403 1.45268 0 0 -489.11 PRESSURE: 1096500 -11152.2 -110.807 23.4742 -110.807 -12073.8 47.5661 19.9179 48.2299 -13265.3 GPRESSURE: 1096500 844.089 -221.234 -76.8183 -182.215 505.52 -151.4 -42.9755 -61.8272 -1106.63 PRESSAVG: 1096500 682.579 78.2878 -40.9712 78.2878 406.751 -37.8583 -46.3704 -27.4681 -1118.65 GPRESSAVG: 1096500 680.609 61.4599 -43.985 72.6174 406.572 -47.7298 -34.7885 -20.0229 -1113.65 ENERGY: 1096500 6280.9109 12307.0157 5061.3068 240.3224 -113312.1374 1248.0273 2.5437 0.0000 34861.6179 -53310.3926 305.4358 -88172.0105 -53129.4784 307.5539 -12163.7777 80.9924 455419.7577 -9.7719 -8.8234 SMD 1096600 -11.6962 -11.0319 1.58943 0 0 -498.681 PRESSURE: 1096600 -11466.9 -28.4678 95.9731 -28.4678 -11157.5 122.763 75.9302 127.142 -13088.1 GPRESSURE: 1096600 863.086 131.11 1.37518 163.122 1080.76 -102.413 39.469 85.0082 -717.156 PRESSAVG: 1096600 584.956 -120.561 17.1021 -120.561 673.42 -61.0765 2.29759 -56.8878 -1163.86 GPRESSAVG: 1096600 591.701 -123.24 13.2792 -110.933 671.589 -49.8324 -10.9936 -58.8994 -1170.04 ENERGY: 1096600 6244.0152 12220.9050 5063.9596 219.0597 -113526.5671 1418.8440 2.1391 0.0000 35008.8168 -53348.8277 306.7255 -88357.6445 -53172.0858 307.0871 -11904.1501 408.8964 455568.6871 31.5044 31.0842 SMD 1096700 -11.2332 -11.1438 1.23699 0 0 -474.263 PRESSURE: 1096700 -12457.9 -504.416 -17.1936 -504.416 -11963.9 -84.334 -27.5816 -86.763 -13637.7 GPRESSURE: 1096700 59.0061 -211.25 94.6537 -160.343 180.042 63.8586 42.666 -191.55 -1626.93 PRESSAVG: 1096700 606.269 -43.1599 -98.645 -43.1599 509.633 -94.8773 -112.495 -97.2983 -1166.24 GPRESSAVG: 1096700 599.414 -40.7985 -93.6379 -46.9858 515.831 -98.8015 -108.171 -103.177 -1170.23 ENERGY: 1096700 6291.4065 12138.1339 5074.9379 238.5199 -113063.3210 893.9347 1.7389 0.0000 35119.5314 -53305.1179 307.6955 -88424.6492 -53126.1477 307.1416 -12686.4848 -462.6275 456191.6223 -16.7797 -18.3278 SMD 1096800 -11.3282 -10.6842 1.4466 0 0 -488.896 PRESSURE: 1096800 -12050 -155.032 -6.14994 -155.032 -11829.2 193.383 -35.1282 190.778 -13721.3 GPRESSURE: 1096800 568.826 -7.96473 2.14308 20.4171 579.242 11.0264 32.3786 27.4661 -1368.93 PRESSAVG: 1096800 580.038 6.83626 27.1459 6.83626 513.837 -73.9085 9.00471 -78.4687 -1077.55 GPRESSAVG: 1096800 587.986 15.9912 28.96 -1.82771 507.252 -85.1428 6.64033 -74.0964 -1076.83 ENERGY: 1096800 6302.1545 12015.8158 4998.9905 226.6909 -113157.3855 946.7333 4.3022 0.0000 35242.9271 -53419.7712 308.7766 -88662.6982 -53232.4685 306.8732 -12533.4815 -73.6191 455317.8582 5.4408 6.1366 SMD 1096900 -11.5968 -11.0247 1.7251 0 0 -508.315 PRESSURE: 1096900 -11494.5 -294.276 25.2338 -294.276 -11535.8 -143.481 -1.15988 -149.976 -13363.6 GPRESSURE: 1096900 746.611 -56.6509 -9.47423 -96.1639 796.002 -122.295 -65.8865 -27.8472 -965.441 PRESSAVG: 1096900 542.298 13.272 -62.3549 13.272 555.411 -80.2583 -90.8589 -84.9001 -1132.58 GPRESSAVG: 1096900 539.883 9.47954 -67.4968 17.5796 559.19 -67.2847 -89.1309 -78.6083 -1133.95 ENERGY: 1096900 6391.3614 12185.1359 4993.3293 241.7224 -113382.1772 1262.8867 3.6543 0.0000 35033.9878 -53270.0995 306.9460 -88304.0872 -53084.4739 307.3080 -12131.3241 192.3904 456095.6081 -11.6247 -11.6249 SMD 1097000 -12.048 -10.6674 2.13835 0 0 -537.097 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1097000 -11011.6 82.4738 -56.0039 82.4738 -11529.2 5.04002 -74.7387 5.96583 -12833.1 GPRESSURE: 1097000 1183.23 109.872 181.193 215.881 912.16 167.847 -61.6882 -50.0322 -643.679 PRESSAVG: 1097000 546.555 -27.8315 -80.1461 -27.8315 560.416 -54.9193 -99.9942 -58.681 -1119.03 GPRESSAVG: 1097000 534.566 -24.3819 -71.454 -38.6978 561.183 -50.6399 -104.663 -57.2715 -1120.49 TIMING: 1097000 CPU: 25495, 0.0234547/step Wall: 25495, 0.0234547/step, 31.944 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1097000 6321.0533 12174.4185 5056.9242 254.6145 -113394.9436 1343.1188 2.7900 0.0000 35029.6602 -53212.3643 306.9081 -88242.0245 -53031.7181 307.4434 -11791.2843 483.9042 455458.9081 -4.0196 -8.2463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1097000 WRITING COORDINATES TO DCD FILE AT STEP 1097000 WRITING COORDINATES TO RESTART FILE AT STEP 1097000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1097000 FINISHED WRITING RESTART VELOCITIES SMD 1097100 -12.1445 -10.844 2.04192 0 0 -530.467 PRESSURE: 1097100 -11420.6 -171.416 -348.914 -171.416 -11469.9 -148.726 -364.531 -149.46 -12656 GPRESSURE: 1097100 833.06 51.1553 -113.292 137.882 713.948 -285.895 -40.4735 109.606 -805.416 PRESSAVG: 1097100 550.031 21.855 -28.3171 21.855 611.9 30.6599 -46.0143 32.0377 -1173.78 GPRESSAVG: 1097100 552.409 15.2366 -35.6885 25.5989 615.368 19.0311 -48.7219 29.5561 -1176.03 ENERGY: 1097100 6257.7762 12278.7238 5036.2126 261.6053 -113173.1401 1106.6775 2.4743 0.0000 34975.5044 -53254.1661 306.4336 -88229.6705 -53068.5820 307.6042 -11848.8527 247.1974 455854.5256 -3.9482 -2.7500 SMD 1097200 -11.3742 -10.9807 1.2267 0 0 -473.896 PRESSURE: 1097200 -11455.8 328.071 -172.546 328.071 -11974.1 128.018 -184.231 124.096 -13102.8 GPRESSURE: 1097200 344.482 312.145 124.395 147.591 162.663 -5.72166 10.0959 14.1107 -1636.13 PRESSAVG: 1097200 577.756 72.0949 13.1818 72.0949 627.728 -39.8132 1.22056 -41.8647 -1112.94 GPRESSAVG: 1097200 584.599 72.9376 12.0492 74.6335 626.091 -41.8246 5.31523 -35.6253 -1112.28 ENERGY: 1097200 6323.8838 12155.0931 5056.7802 254.0111 -113034.1920 955.8342 2.3158 0.0000 35059.7271 -53226.5466 307.1715 -88286.2737 -53040.5847 307.2396 -12177.5711 -376.3278 457782.2628 30.8486 32.8049 SMD 1097300 -11.0578 -10.7408 1.89268 0 0 -520.236 PRESSURE: 1097300 -11384 -7.97896 -434.006 -7.97896 -11831.7 170.167 -445.608 175.467 -13533.5 GPRESSURE: 1097300 339.665 -61.2974 -178.801 -68.4126 425.215 39.4129 -279.902 -49.8681 -1663.78 PRESSAVG: 1097300 602.476 7.11117 65.8542 7.11117 463.303 -23.6274 53.2141 -26.2048 -1123.6 GPRESSAVG: 1097300 606.268 3.69023 85.8075 6.84349 453.148 -22.3836 52.8194 -25.6047 -1112.87 ENERGY: 1097300 6231.3386 12161.0048 5050.5836 265.1663 -113164.5956 1026.5484 1.2482 0.0000 35249.2832 -53179.4225 308.8323 -88428.7058 -52990.2622 307.8815 -12249.7312 -299.6346 457548.3323 -19.2729 -17.8181 SMD 1097400 -10.7541 -10.5256 1.17365 0 0 -470.349 PRESSURE: 1097400 -11230.3 29.5348 142.16 29.5348 -11304.7 504.706 135.944 502.232 -12985.8 GPRESSURE: 1097400 1033.12 173.12 122.726 100.589 952.449 293.21 10.965 291.201 -757.859 PRESSAVG: 1097400 667.237 14.1773 -33.1884 14.1773 534.791 81.3938 -39.2914 83.4293 -1152.14 GPRESSAVG: 1097400 664.122 20.2879 -53.7899 10.1082 547.991 77.6421 -34.3507 73.5714 -1154.67 ENERGY: 1097400 6392.0520 12138.1095 5041.0444 256.2988 -113351.7600 1349.7691 1.1758 0.0000 35036.0780 -53137.2324 306.9643 -88173.3104 -52961.6296 307.8922 -11840.2428 409.2381 455792.8212 16.6281 19.1484 SMD 1097500 -10.9496 -10.6037 1.224 0 0 -473.917 PRESSURE: 1097500 -11584.9 65.3115 131.803 65.3115 -11756.5 -134.176 115.791 -136.262 -13634.7 GPRESSURE: 1097500 543.634 122.899 292.907 77.7926 61.8327 -81.9182 13.1919 -50.7628 -1349.58 PRESSAVG: 1097500 632.587 121.092 61.8344 121.092 495.123 -74.4751 48.9918 -79.043 -1175.25 GPRESSAVG: 1097500 638.437 116.259 60.648 125.36 488.851 -73.2074 45.984 -73.462 -1176.58 ENERGY: 1097500 6415.5059 12245.9044 5035.6933 244.6559 -113263.5517 1115.4826 2.3761 0.0000 35037.4362 -53166.4975 306.9762 -88203.9336 -52983.6715 308.3743 -12325.3682 -248.0391 457068.6464 -15.8466 -16.4308 SMD 1097600 -11.3126 -10.4567 0.839504 0 0 -447.271 PRESSURE: 1097600 -11508.7 83.04 -317.274 83.04 -11938.1 -287.73 -327.311 -294.885 -13701.1 GPRESSURE: 1097600 762.614 -56.9503 -303.457 37.4058 276.926 -75.8875 -422.756 -216.597 -1380.25 PRESSAVG: 1097600 780.424 21.8948 -20.8834 21.8948 409.017 -54.6783 -34.1879 -58.4867 -1107.61 GPRESSAVG: 1097600 775.331 30.731 -23.0104 19.9488 416.227 -46.6232 -28.6951 -57.815 -1110.29 ENERGY: 1097600 6301.4584 12290.5653 5080.9396 255.1080 -113266.2820 1076.8136 2.7467 0.0000 35034.9737 -53223.6766 306.9547 -88258.6504 -53037.6192 308.4753 -12382.6320 -113.5695 456648.9701 27.2782 27.0878 SMD 1097700 -11.0371 -10.5625 1.3498 0 0 -482.796 PRESSURE: 1097700 -11604.4 100.227 36.5244 100.227 -12330.1 42.2406 9.97129 37.0789 -13478.4 GPRESSURE: 1097700 614.26 86.6747 155.865 242.376 335.511 106.107 69.1281 -45.734 -1139.51 PRESSAVG: 1097700 746.228 45.3251 75.1596 45.3251 460.972 16.3373 56.8401 11.9423 -1264.06 GPRESSAVG: 1097700 745.991 40.8714 86.3296 43.1199 458.442 15.1252 48.0147 4.62681 -1261.37 ENERGY: 1097700 6341.0204 12223.8914 5073.7560 252.4863 -113454.3267 1187.9743 4.3062 0.0000 35115.2453 -53255.6467 307.6579 -88370.8920 -53071.9377 307.9950 -12470.9737 -63.2463 456928.8371 -18.9530 -18.9772 SMD 1097800 -10.9851 -10.9057 1.43029 0 0 -488.457 PRESSURE: 1097800 -11284.8 -53.1762 79.5808 -53.1762 -12255.7 1.92829 55.3782 1.88713 -13173 GPRESSURE: 1097800 822.617 -113.676 320.999 5.61366 280.138 31.6316 213.797 186.182 -914.057 PRESSAVG: 1097800 721.132 9.4692 109.725 9.4692 462.657 -87.1109 87.9399 -88.4415 -1172.05 GPRESSAVG: 1097800 719.701 9.01717 111.746 10.514 463.287 -90.5937 84.7391 -70.9071 -1176.12 ENERGY: 1097800 6398.0640 12131.9456 5103.8099 262.1462 -113597.8890 1303.5356 4.3295 0.0000 35132.5252 -53261.5329 307.8093 -88394.0581 -53077.8749 307.9974 -12237.8171 62.8992 456860.9923 3.9127 2.2880 SMD 1097900 -10.9814 -10.3738 1.52683 0 0 -495.235 PRESSURE: 1097900 -11005.9 -270.028 -178.347 -270.028 -11854 35.452 -207.054 24.9175 -12924.6 GPRESSURE: 1097900 986.815 -46.211 -25.8509 -372.434 644.223 -141.132 -135.382 -119.851 -1045.38 PRESSAVG: 1097900 709.466 28.176 27.0398 28.176 517.807 -20.805 0.203784 -22.2338 -1181.16 GPRESSAVG: 1097900 704.124 18.7147 25.9226 42.3399 511.348 -17.085 2.06162 -30.0883 -1185.47 ENERGY: 1097900 6333.2845 12216.7316 5009.5926 256.5871 -113510.6025 1328.2676 3.4625 0.0000 35164.4804 -53198.1962 308.0893 -88362.6766 -53014.0535 307.9339 -11928.1789 195.2199 456516.6037 15.3706 10.0012 SMD 1098000 -10.974 -10.9356 2.10111 0 0 -535.205 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1098000 -11712.9 121.801 155.895 121.801 -12065.5 -32.9173 141.561 -51.3152 -13515.4 GPRESSURE: 1098000 238.9 231.436 242.077 -59.1802 173.139 -245.392 288.838 -108.634 -1749.57 PRESSAVG: 1098000 606.295 49.2427 119.9 49.2427 460.88 97.6177 103.67 78.4594 -1098.23 GPRESSAVG: 1098000 604.921 58.0102 106.49 43.1672 461.194 85.5984 108.992 85.8729 -1099.72 TIMING: 1098000 CPU: 25518.3, 0.0233262/step Wall: 25518.3, 0.0233262/step, 31.7625 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1098000 6393.7508 12242.1903 5024.2669 235.6706 -113219.7996 1068.6412 2.4984 0.0000 35004.5341 -53248.2473 306.6880 -88252.7815 -53065.1510 308.3620 -12431.2755 -445.8430 456602.1253 -10.3523 -11.2005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1098000 WRITING COORDINATES TO DCD FILE AT STEP 1098000 WRITING COORDINATES TO RESTART FILE AT STEP 1098000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1098000 FINISHED WRITING RESTART VELOCITIES SMD 1098100 -11.2919 -10.4781 1.30533 0 0 -479.984 PRESSURE: 1098100 -10701.7 247.053 181.865 247.053 -11353.7 -164.374 159.067 -179.859 -12539.5 GPRESSURE: 1098100 1256.02 87.9521 205.181 155.427 990.755 -46.1825 -12.6825 -130.817 -581.253 PRESSAVG: 1098100 621.731 81.695 85.1508 81.695 535.421 -27.8895 65.2586 -45.1848 -1178.15 GPRESSAVG: 1098100 633.341 74.7462 91.1751 82.2428 537.075 -28.4026 63.9795 -49.7081 -1174 ENERGY: 1098100 6379.7594 12200.5259 5084.0119 253.8035 -113804.2225 1479.5833 3.4639 0.0000 35133.5766 -53269.4980 307.8185 -88403.0747 -53087.9580 308.1555 -11531.6302 555.1736 455494.7944 -6.9986 -1.1959 SMD 1098200 -11.552 -10.7974 1.66738 0 0 -505.208 PRESSURE: 1098200 -11161.5 43.6306 224.885 43.6306 -12010 -123.126 201.109 -130.603 -13282.6 GPRESSURE: 1098200 752.959 64.0859 -0.386545 -66.7329 522.718 41.1336 16.994 166.151 -1025.33 PRESSAVG: 1098200 695.571 42.3234 84.1506 42.3234 585.681 -64.3231 61.7759 -76.5813 -1208.9 GPRESSAVG: 1098200 694.98 56.3966 86.9303 29.9182 594.64 -50.6563 53.5958 -84.2174 -1204.55 ENERGY: 1098200 6336.3394 12059.1566 5056.9496 230.8924 -113512.1771 1292.6553 3.2923 0.0000 35241.5276 -53291.3639 308.7643 -88532.8915 -53102.3909 308.7945 -12151.3733 83.4486 456238.9528 24.1161 28.3563 SMD 1098300 -11.0185 -10.6619 1.48359 0 0 -492.508 PRESSURE: 1098300 -11800.7 -65.6979 318.335 -65.6979 -11769.9 -373.085 289.496 -366.532 -13322 GPRESSURE: 1098300 523.747 70.1657 264.209 47.0992 490.182 -114.92 284.01 -134.299 -1354.07 PRESSAVG: 1098300 611.151 42.0294 36.8537 42.0294 510.211 -16.6219 10.1711 -19.3276 -1212.34 GPRESSAVG: 1098300 610.083 34.5419 41.4994 45.47 509.536 -16.7258 8.48376 -19.8679 -1209.51 ENERGY: 1098300 6293.1837 12218.8311 5091.6487 234.0150 -113567.7731 1347.0351 3.1296 0.0000 35171.0642 -53208.8658 308.1470 -88379.9300 -53019.6158 307.9642 -12297.5387 -113.3795 456608.8902 -30.3251 -29.9633 SMD 1098400 -11.2908 -10.4709 1.33753 0 0 -482.43 PRESSURE: 1098400 -11832.1 224.234 130.954 224.234 -12134.4 -125.612 111.233 -120.222 -13719 GPRESSURE: 1098400 573.485 319.241 61.593 405.666 433.569 -96.6973 56.1879 -215.195 -1536.6 PRESSAVG: 1098400 669.731 93.8916 151.041 93.8916 670.133 -74.0093 129.077 -67.7042 -1231.65 GPRESSAVG: 1098400 678.662 91.4654 141.708 106.108 668.833 -76.0919 137.537 -65.5677 -1235.87 ENERGY: 1098400 6402.4281 12211.5902 5052.4096 248.9639 -113533.4271 1408.4805 2.6096 0.0000 35099.2462 -53107.6991 307.5178 -88206.9453 -52924.7654 308.3224 -12561.8358 -176.5161 456875.9668 36.0715 37.2071 SMD 1098500 -11.2441 -10.7998 1.5432 0 0 -496.789 PRESSURE: 1098500 -12315.2 -379.984 307.831 -379.984 -11778.1 -87.1148 290.092 -91.7963 -13030.4 GPRESSURE: 1098500 308.111 -104.607 264.397 -131.116 668.03 131.414 223.032 -205.102 -865.723 PRESSAVG: 1098500 724.401 98.8033 32.8702 98.8033 484.038 -78.4538 13.6581 -78.055 -1269.79 GPRESSAVG: 1098500 714.028 101.734 32.3559 97.2499 476.757 -87.6699 14.3678 -77.6009 -1262.94 ENERGY: 1098500 6363.3572 12187.9777 5060.4239 240.2297 -113652.9417 1513.8786 2.4207 0.0000 35138.1208 -53146.5331 307.8584 -88284.6539 -52964.4069 308.5447 -12374.5574 36.8060 458088.0646 -20.4506 -24.0513 SMD 1098600 -11.047 -10.689 1.32909 0 0 -481.982 PRESSURE: 1098600 -11627.5 -49.0173 -64.9105 -49.0173 -11436.7 -237.773 -81.3115 -238.539 -13713.5 GPRESSURE: 1098600 935.831 68.5407 -48.473 160.759 541.59 -95.8803 15.4541 -172.769 -1336.6 PRESSAVG: 1098600 607.848 52.6378 91.6407 52.6378 565.021 -140.649 75.1043 -144.697 -1162.36 GPRESSAVG: 1098600 596.8 59.8927 94.3209 41.8097 573.225 -127.307 74.2378 -148.673 -1172.16 ENERGY: 1098600 6383.9847 12106.8758 5040.0945 234.3128 -113668.3824 1630.8010 2.3051 0.0000 35097.4109 -53172.5975 307.5017 -88270.0085 -52986.9206 308.7157 -12259.2355 46.9394 458044.3806 3.5043 -0.7110 SMD 1098700 -10.7602 -10.5321 1.10085 0 0 -466.194 PRESSURE: 1098700 -11519.6 -134.575 39.9135 -134.575 -11554.4 -146.457 28.7549 -147.052 -13353.4 GPRESSURE: 1098700 663.67 77.8781 57.4602 -56.9031 313.645 -157.675 114.158 -31.6753 -1137.82 PRESSAVG: 1098700 711.696 -17.1681 29.9626 -17.1681 538.144 -109.394 15.4461 -110.298 -1233.5 GPRESSAVG: 1098700 716.175 -22.0216 34.6659 -17.563 522.001 -115.043 16.8948 -105.745 -1230.35 ENERGY: 1098700 6335.2401 12282.5159 5066.6949 248.0005 -113182.2397 1221.7206 2.2949 0.0000 34805.6574 -53220.1152 304.9455 -88025.7726 -53041.6110 308.3884 -12142.4862 -53.5030 457863.0033 5.4451 2.6091 SMD 1098800 -10.8172 -10.7275 0.94162 0 0 -455.2 PRESSURE: 1098800 -11662.8 292.978 187.035 292.978 -12237.5 -57.0465 172.991 -63.1763 -13384.2 GPRESSURE: 1098800 465.813 114.892 151.259 276.719 -53.5404 -17.9997 165.949 97.558 -1437.92 PRESSAVG: 1098800 609.69 62.5182 15.233 62.5182 589.379 -52.7137 5.52202 -59.2916 -1179.32 GPRESSAVG: 1098800 609.554 56.3036 -0.0852192 60.392 586.505 -48.1568 4.24718 -63.0762 -1180.19 ENERGY: 1098800 6386.5956 12106.3638 5105.6475 234.6734 -113362.1794 1327.2938 3.4572 0.0000 34938.0166 -53260.1314 306.1052 -88198.1480 -53074.8654 307.2595 -12428.1524 -341.8836 457545.3301 6.5830 5.2890 SMD 1098900 -11.0459 -10.5931 1.036 0 0 -461.827 PRESSURE: 1098900 -11333.1 -23.1636 -203.243 -23.1636 -11620 -331.178 -218.494 -338.916 -13166.6 GPRESSURE: 1098900 432.341 -78.506 -234.055 134.878 382.462 -35.8655 -13.9893 -164.492 -1032.51 PRESSAVG: 1098900 653.965 157.499 -56.9365 157.499 469.976 -16.8303 -71.09 -20.8986 -1146.26 GPRESSAVG: 1098900 657.077 158.84 -47.8423 156.671 477.354 -20.939 -69.7953 -19.7713 -1153.26 ENERGY: 1098900 6324.1033 12136.5307 5069.5787 240.7396 -113246.0953 1204.2382 5.3284 0.0000 34959.5022 -53306.0741 306.2934 -88265.5763 -53120.5190 307.2379 -12039.8968 -72.5680 457208.2408 -7.4396 -6.2769 SMD 1099000 -11.0924 -10.636 0.865053 0 0 -450.019 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1099000 -10947.8 211.118 131.451 211.118 -10936.3 -396.643 109.899 -409.32 -12837.4 GPRESSURE: 1099000 1176.05 58.9724 -60.2675 109.455 1335.02 -40.0802 261.742 8.188 -671.479 PRESSAVG: 1099000 579.376 49.2977 55.9843 49.2977 501.408 -123.723 37.9533 -133.528 -1082.22 GPRESSAVG: 1099000 581.725 50.0367 62.9255 56.894 506.077 -121.264 41.1305 -128.509 -1073.02 TIMING: 1099000 CPU: 25541.6, 0.0233327/step Wall: 25541.6, 0.0233327/step, 31.7649 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1099000 6342.0380 12078.1098 5067.1747 243.2522 -113699.7449 1531.9948 6.1491 0.0000 35124.6430 -53306.3832 307.7403 -88431.0262 -53123.7159 307.3868 -11573.8412 613.1999 456302.5780 -0.4780 4.9291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1099000 WRITING COORDINATES TO DCD FILE AT STEP 1099000 WRITING COORDINATES TO RESTART FILE AT STEP 1099000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1099000 FINISHED WRITING RESTART VELOCITIES SMD 1099100 -11.406 -10.9415 1.08094 0 0 -465.088 PRESSURE: 1099100 -11606.1 530.652 33.794 530.652 -11733.3 -409.253 29.1233 -414.655 -13245.4 GPRESSURE: 1099100 456.582 249.69 31.6533 325.734 373.829 -372.066 186.771 -139.894 -1363.88 PRESSAVG: 1099100 492.395 156.193 -20.6078 156.193 530.993 -111.905 -29.7852 -121.127 -1127.3 GPRESSAVG: 1099100 484.616 151.715 -20.2118 154.45 525.956 -116.262 -44.2826 -134.204 -1119.82 ENERGY: 1099100 6364.9568 12176.3479 5108.2382 228.5386 -113257.7052 1208.9731 3.0880 0.0000 34813.5813 -53353.9813 305.0149 -88167.5625 -53167.9750 306.9420 -12194.9386 -177.8236 457831.9237 -34.6386 -36.4159 SMD 1099200 -10.7952 -10.526 1.06235 0 0 -463.866 PRESSURE: 1099200 -11545 -208.498 24.9276 -208.498 -11839.6 -168.558 22.4003 -172.893 -13459.8 GPRESSURE: 1099200 461.627 -171.32 -22.3466 -241.892 404.08 -279.003 96.6399 -154.293 -1271.56 PRESSAVG: 1099200 663.669 -47.6877 52.0841 -47.6877 501.505 -121.881 47.7932 -127.817 -1156.26 GPRESSAVG: 1099200 680.121 -38.3663 43.3088 -47.9512 500.35 -114.034 53.1928 -132.147 -1160.53 ENERGY: 1099200 6366.5255 12311.8044 5073.9957 253.5664 -113657.9112 1379.6792 3.6203 0.0000 34847.9285 -53420.7912 305.3159 -88268.7197 -53237.2900 307.5208 -12281.4550 -135.2857 455824.0202 2.9707 6.6485 SMD 1099300 -10.7665 -10.5672 1.1964 0 0 -473.249 PRESSURE: 1099300 -11747.4 -153.833 -69.129 -153.833 -11781.3 -59.1359 -85.1474 -45.0676 -13442.3 GPRESSURE: 1099300 439.985 -235.17 -31.1177 29.6813 426.876 -54.4795 -37.7801 -17.0638 -1057.52 PRESSAVG: 1099300 698.055 -50.0727 -1.51877 -50.0727 609.064 -91.8067 -9.45512 -88.7075 -1330.11 GPRESSAVG: 1099300 693.713 -51.9965 -11.4355 -42.7879 611.324 -109.531 -0.569419 -76.5908 -1327.43 ENERGY: 1099300 6395.2408 12193.2042 5063.9972 252.4778 -113277.6413 1027.6414 3.7212 0.0000 34912.9618 -53428.3969 305.8857 -88341.3587 -53248.7216 307.1410 -12323.6415 -63.5543 454855.2747 -7.6644 -7.4648 SMD 1099400 -11.2804 -10.6806 0.935179 0 0 -455.169 PRESSURE: 1099400 -11455.9 33.0992 206.739 33.0992 -11615 12.9531 192.704 22.5015 -13655.6 GPRESSURE: 1099400 1007.51 142.938 180.186 183.641 536.201 132.415 284.379 46.467 -1103.77 PRESSAVG: 1099400 771.439 -16.0846 143.891 -16.0846 559.285 23.1229 127.873 37.5395 -1297.41 GPRESSAVG: 1099400 767.962 -19.8488 156.574 -16.6093 555.41 38.7025 110.924 32.7447 -1295.58 ENERGY: 1099400 6429.8910 12209.8568 5063.3824 256.5628 -113592.7371 1330.3866 2.8629 0.0000 34961.5704 -53338.2243 306.3115 -88299.7947 -53162.1766 307.2554 -12242.1489 146.6484 456019.8236 11.1064 9.2651 SMD 1099500 -11.0979 -10.681 1.20715 0 0 -474.135 PRESSURE: 1099500 -11534.1 -50.436 -84.5835 -50.436 -11557 -368.669 -98.2021 -344.639 -13628.9 GPRESSURE: 1099500 1080.21 12.8322 -37.0629 85.6688 606.73 -262.066 -78.569 -185.474 -1433.09 PRESSAVG: 1099500 718.976 -65.0644 -33.7564 -65.0644 472.92 -85.8377 -48.1372 -69.2108 -1245.41 GPRESSAVG: 1099500 717.772 -63.4418 -35.7784 -60.5938 475.259 -87.127 -33.8137 -66.8361 -1244.67 ENERGY: 1099500 6417.6211 12178.4402 5049.3864 251.9265 -113524.6399 1255.8419 3.4829 0.0000 35105.9555 -53261.9853 307.5765 -88367.9408 -53076.3917 307.6991 -12240.0005 84.6150 455966.6025 -17.8381 -17.2115 SMD 1099600 -10.9791 -11.1549 1.21345 0 0 -474.642 PRESSURE: 1099600 -11694.5 -463.865 476.435 -463.865 -11946.7 -235.625 467.297 -209.797 -13624.9 GPRESSURE: 1099600 624.755 -435.666 353.979 -172.071 458.93 -65.349 253.927 -102.137 -1492.11 PRESSAVG: 1099600 678.291 -81.9972 58.383 -81.9972 564.76 -69.6613 44.114 -42.9615 -1221.16 GPRESSAVG: 1099600 687.69 -79.6806 57.3966 -92.4421 569.017 -60.312 33.8461 -40.1982 -1231.23 ENERGY: 1099600 6389.4727 12213.9036 5054.3595 259.9751 -113324.8901 1065.1412 4.1245 0.0000 35126.1362 -53211.7773 307.7534 -88337.9135 -53026.3593 308.0369 -12422.0358 -136.1411 456509.9493 7.2966 8.4925 SMD 1099700 -10.6906 -10.7285 1.22981 0 0 -475.849 PRESSURE: 1099700 -12030.8 -379.237 -268.706 -379.237 -12256.2 -142.49 -292.903 -118.701 -13316.8 GPRESSURE: 1099700 520.996 -242.926 -19.2068 -175.796 164.789 -176.74 -332.719 -113.858 -1226.99 PRESSAVG: 1099700 703.851 -31.3167 -18.7745 -31.3167 481.144 -103.696 -35.1407 -78.0136 -1194.64 GPRESSAVG: 1099700 698.531 -28.7039 -13.2312 -29.9688 476.659 -109.501 -34.4176 -83.9331 -1191.37 ENERGY: 1099700 6438.3376 12289.5087 5024.4851 248.9782 -113319.7537 1162.9010 4.0978 0.0000 34974.6184 -53176.8268 306.4259 -88151.4452 -52993.7146 307.9593 -12534.5921 -180.4019 455346.2828 -3.2140 -5.3935 SMD 1099800 -10.7782 -10.9355 1.39579 0 0 -487.45 PRESSURE: 1099800 -11646.3 -233.475 -234.176 -233.475 -11715.1 -147.138 -260.299 -136.839 -12615.7 GPRESSURE: 1099800 756.744 -51.0348 -124.026 -171.32 505.608 -25.8671 -148.763 -107.968 -590.552 PRESSAVG: 1099800 802.477 -98.7291 -62.7892 -98.7291 464.475 -134.192 -88.382 -117.997 -1217.13 GPRESSAVG: 1099800 798.57 -99.3939 -58.4661 -99.7652 470.854 -129.224 -77.7618 -108.746 -1217.22 ENERGY: 1099800 6216.8552 12224.9438 5028.4388 248.8019 -113274.6518 1187.3707 3.8424 0.0000 35179.6965 -53184.7025 308.2226 -88364.3990 -52988.4955 308.2959 -11992.3616 223.9333 454469.9760 16.6081 17.4005 SMD 1099900 -10.814 -11.0348 1.29289 0 0 -480.37 PRESSURE: 1099900 -11517.1 -173.86 -386.051 -173.86 -11680.5 -121.098 -392.461 -115.439 -13459.2 GPRESSURE: 1099900 570.335 -137.687 -436.124 23.545 339.645 -120.516 -271.461 -179.025 -1359.86 PRESSAVG: 1099900 852.539 -51.0975 50.1418 -51.0975 415.613 -50.837 30.8968 -42.3357 -1191.57 GPRESSAVG: 1099900 855.864 -53.9039 53.1644 -51.7301 417.151 -60.734 20.9806 -47.3677 -1197.14 ENERGY: 1099900 6335.5947 12177.6025 5034.1786 232.3217 -113367.2442 1280.5328 2.6896 0.0000 35101.4391 -53202.8853 307.5370 -88304.3244 -53018.1992 308.8488 -12218.9164 -149.9592 455269.9954 25.5279 25.2915 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1100000 -10.8175 -10.9773 1.40559 0 0 -488.27 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1100000 -11199 -95.0683 124.011 -95.0683 -11342.4 -115.266 105.628 -109.451 -13181.8 GPRESSURE: 1100000 1056.56 48.9969 -56.4715 70.7557 875.498 -38.4029 -9.88142 3.96621 -768.274 PRESSAVG: 1100000 710.833 -9.12433 -1.78491 -9.12433 467.737 -82.0626 -9.78376 -76.8371 -1241.38 GPRESSAVG: 1100000 711.634 -3.73449 -8.998 -9.98679 458.771 -85.0476 -3.80962 -66.9972 -1224.3 TIMING: 1100000 CPU: 25564.8, 0.0231955/step Wall: 25564.8, 0.0231955/step, 31.5716 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100000 6352.9317 12134.4883 5030.9169 263.4503 -113582.0069 1383.3901 4.4084 0.0000 35195.7395 -53216.6818 308.3632 -88412.4213 -53032.4741 308.3725 -11907.7541 387.9267 456025.5569 -20.9371 -17.9657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100000 WRITING COORDINATES TO DCD FILE AT STEP 1100000 WRITING COORDINATES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART VELOCITIES SMD 1100100 -10.6458 -10.9447 1.52113 0 0 -496.367 PRESSURE: 1100100 -11088 246.917 32.9656 246.917 -12286.3 33.5056 22.6997 35.8871 -13421.4 GPRESSURE: 1100100 1040.17 190.096 124.743 301.234 146.695 187.499 -6.63336 286.448 -1205.5 PRESSAVG: 1100100 732.011 50.075 69.4169 50.075 432.789 -8.2331 53.0638 -1.22542 -1173.04 GPRESSAVG: 1100100 726.134 34.842 61.533 50.8924 440.448 0.544349 48.2526 -8.58535 -1183.44 ENERGY: 1100100 6331.2076 12133.5882 5060.1000 248.1738 -113452.8495 1309.9380 4.3643 0.0000 35257.6530 -53107.8246 308.9056 -88365.4776 -52915.0178 308.8907 -12265.2538 -6.2107 456668.5543 -2.7450 -5.6184 SMD 1100200 -10.8056 -10.411 1.38906 0 0 -487.261 PRESSURE: 1100200 -12062.8 123.168 -40.2026 123.168 -12355.2 85.5359 -56.3806 92.2336 -13230.9 GPRESSURE: 1100200 474.967 162.659 16.8699 235.581 144.302 186.9 31.8637 240.384 -1121.95 PRESSAVG: 1100200 772.756 105.554 42.0671 105.554 471.694 0.656773 31.9446 9.9123 -1236.79 GPRESSAVG: 1100200 779.057 106.125 49.5181 105.867 468.131 3.50514 39.731 0.5652 -1237.86 ENERGY: 1100200 6318.9450 12243.8494 5000.2876 257.7648 -113266.1928 1168.0219 4.2035 0.0000 35182.9164 -53090.2043 308.2508 -88273.1207 -52901.4418 309.0878 -12549.6330 -167.5599 455637.1261 2.5550 3.1077 LDB: ============= START OF LOAD BALANCING ============== 25613.9 LDB: ============== END OF LOAD BALANCING =============== 25613.9 SMD 1100300 -11.0318 -10.6547 1.12339 0 0 -468.871 PRESSURE: 1100300 -11601 222.532 -196.918 222.532 -12097.6 -42.1099 -211.291 -34.1494 -13341.5 GPRESSURE: 1100300 633.61 142.721 -8.96674 168.263 306.328 -142.961 90.914 66.7109 -1097.09 PRESSAVG: 1100300 684.242 97.4287 -2.40623 97.4287 544.617 -53.5841 -18.9953 -47.465 -1216.76 GPRESSAVG: 1100300 679.81 98.5415 -4.00791 94.4641 549.982 -59.6454 -12.9968 -44.9594 -1218.04 ENERGY: 1100300 6299.6432 12273.3284 5014.0789 293.3515 -113195.6196 1026.0312 4.0661 0.0000 35206.8783 -53078.2420 308.4608 -88285.1203 -52891.3796 309.2753 -12346.7348 -52.3852 454380.5179 4.0331 3.9180 LDB: ============= START OF LOAD BALANCING ============== 25616.2 LDB: TIME 25616.2 LOAD: AVG 1.54516 MAX 1.59968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26252 LDB: TIME 25616.2 LOAD: AVG 1.54516 MAX 1.59968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26252 LDB: ============== END OF LOAD BALANCING =============== 25616.2 SMD 1100400 -10.814 -11.2754 1.53664 0 0 -497.653 PRESSURE: 1100400 -10962.6 536.978 267.269 536.978 -11048 198.305 268.173 186.096 -13190.9 GPRESSURE: 1100400 1070.43 226.771 345.833 383.946 904.575 -21.9046 175.326 81.8819 -1045.51 PRESSAVG: 1100400 715.13 170.565 59.8147 170.565 483.003 -56.8968 50.4262 -55.3783 -1193.45 GPRESSAVG: 1100400 711.827 176.269 65.0848 162.6 473.307 -58.0642 49.9304 -51.7676 -1188.63 ENERGY: 1100400 6338.8617 12210.4917 5091.4262 250.2629 -113453.1722 1149.6304 3.3351 0.0000 35400.2559 -53008.9084 310.1550 -88409.1643 -52826.9933 310.1917 -11733.8473 309.8325 454564.9679 1.5619 -1.1653 SMD 1100500 -10.845 -10.8518 1.76666 0 0 -513.704 PRESSURE: 1100500 -11154.5 110.963 200.869 110.963 -11176.6 85.4549 196.151 96.2321 -13666.3 GPRESSURE: 1100500 848.719 -124.162 158.05 -48.4605 732.527 -81.4892 239.21 -101.285 -1431.21 PRESSAVG: 1100500 755.993 22.6536 114.784 22.6536 595.539 -49.2127 111.786 -48.9918 -1344.43 GPRESSAVG: 1100500 765.399 25.733 116.842 21.7304 600.324 -46.5213 107.451 -47.3149 -1356.28 ENERGY: 1100500 6356.3657 12106.7219 5073.0888 251.3949 -113149.0032 1091.6292 2.6003 0.0000 35166.8115 -53100.3910 308.1097 -88267.2024 -52914.1552 309.5151 -11999.1166 50.0137 454915.5149 2.3686 3.1491 SMD 1100600 -10.8487 -11.1135 0.974668 0 0 -458.747 PRESSURE: 1100600 -11214.6 -107.535 -31.0499 -107.535 -11239.4 225.584 -39.2394 233.189 -13087.5 GPRESSURE: 1100600 1091.71 -40.9246 33.764 -195.799 1046.26 192.558 190.578 212.807 -882.175 PRESSAVG: 1100600 804.765 84.3029 113.379 84.3029 452.474 4.64692 110.302 9.99085 -1258.63 GPRESSAVG: 1100600 809.665 82.2184 108.46 106.989 453.705 4.77884 109.544 14.5698 -1249.92 ENERGY: 1100600 6360.4189 12186.2011 5091.2915 271.2950 -113552.3274 1276.4333 1.7328 0.0000 35307.4646 -53057.4902 309.3420 -88364.9548 -52872.9395 309.1011 -11847.1564 418.5981 454173.2710 -0.4652 4.4826 SMD 1100700 -10.9911 -10.9887 1.39461 0 0 -487.994 PRESSURE: 1100700 -12246 157.843 -253.241 157.843 -11880.1 -83.3687 -259.806 -86.4021 -13838.9 GPRESSURE: 1100700 284.454 -62.2639 -214.82 -24.1886 457.651 -77.6492 -18.9297 -137.945 -1630.07 PRESSAVG: 1100700 688.133 57.6479 51.9134 57.6479 583.879 -74.9777 45.8899 -70.4305 -1320.72 GPRESSAVG: 1100700 685.032 59.7888 50.2787 47.1902 575.251 -77.7134 48.625 -58.9187 -1314.11 ENERGY: 1100700 6303.1545 12159.7418 5056.4829 237.8938 -113178.9820 982.1089 1.9089 0.0000 35339.8007 -53097.8905 309.6254 -88437.6912 -52912.2990 308.8547 -12654.9962 -295.9899 456469.0373 -16.2373 -17.9422 SMD 1100800 -10.91 -11.129 1.17743 0 0 -472.973 PRESSURE: 1100800 -12152.4 212.261 81.4309 212.261 -12604 -216.75 74.2684 -218.188 -13696.3 GPRESSURE: 1100800 324.93 47.8787 230.593 140.056 -89.4178 -96.2965 -16.9571 -216.887 -1398.26 PRESSAVG: 1100800 641.149 53.1583 -29.3269 53.1583 507.769 -103.678 -33.7261 -109.247 -1183.23 GPRESSAVG: 1100800 642.774 50.1901 -24.5762 54.7726 511.193 -100.742 -30.1049 -115.015 -1184.04 ENERGY: 1100800 6399.8161 12216.0452 5068.2591 245.5607 -113184.4980 799.1597 3.4149 0.0000 35471.0116 -52981.2307 310.7749 -88452.2423 -52790.5847 309.5554 -12817.5489 -387.5833 454534.8926 -11.4365 -10.0252 SMD 1100900 -11.3539 -10.7197 1.53448 0 0 -497.85 PRESSURE: 1100900 -11410.2 307.795 161.02 307.795 -12205.2 -298.366 156.677 -296.808 -13697.7 GPRESSURE: 1100900 859.596 227.365 226.965 234.953 382.646 -188.089 326.187 -126.844 -1394.52 PRESSAVG: 1100900 724.655 166.557 0.350404 166.557 493.004 -47.1622 -7.42562 -45.0858 -1202.81 GPRESSAVG: 1100900 716.156 171.156 -4.15347 163.209 495.448 -57.733 -11.4979 -49.2967 -1202.9 ENERGY: 1100900 6388.0532 12192.4256 5046.3981 255.8103 -113194.6713 1146.9246 2.5841 0.0000 35211.0058 -52951.4697 308.4969 -88162.4756 -52768.1647 309.3128 -12437.7225 -50.7601 455337.1366 4.9490 2.9002 SMD 1101000 -11.1202 -10.9093 1.04195 0 0 -463.699 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1101000 -11663.3 376.582 -245.737 376.582 -12021.8 -125.576 -249.591 -128.591 -13248.6 GPRESSURE: 1101000 858.352 203.869 -56.1334 345.177 347.475 -2.55816 -38.6282 -41.2651 -1093.49 PRESSAVG: 1101000 830.966 73.4632 1.66381 73.4632 458.428 -83.8451 -1.7246 -85.5246 -1282.49 GPRESSAVG: 1101000 823.35 71.4967 9.08345 76.926 457.673 -78.9207 -3.38382 -83.3042 -1287.46 TIMING: 1101000 CPU: 25588, 0.0232225/step Wall: 25588, 0.0232225/step, 31.602 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1101000 6281.6688 12179.4018 5066.3612 275.7036 -113127.4292 1193.9694 3.7592 0.0000 35261.8102 -52864.7549 308.9421 -88126.5651 -52679.3435 308.4450 -12311.2715 37.4471 455263.8146 2.3020 -2.1462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1101000 WRITING COORDINATES TO DCD FILE AT STEP 1101000 WRITING COORDINATES TO RESTART FILE AT STEP 1101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1101000 FINISHED WRITING RESTART VELOCITIES SMD 1101100 -11.0955 -10.6907 1.50798 0 0 -496.148 PRESSURE: 1101100 -11179.2 87.7186 -77.275 87.7186 -11171.8 178.737 -83.0718 172.241 -12568.9 GPRESSURE: 1101100 1183.45 96.3039 37.0248 -30.6575 1066.74 249.012 -173.764 17.0063 -326.726 PRESSAVG: 1101100 749.501 -16.9688 -55.7813 -16.9688 530.462 -50.6444 -58.2055 -55.395 -1209.88 GPRESSAVG: 1101100 754.318 -19.1524 -64.0408 -22.6747 525.179 -47.5088 -58.5831 -62.9945 -1213.79 ENERGY: 1101100 6265.6828 12184.1992 5052.0831 214.8195 -113378.2165 1443.2467 4.1654 0.0000 35267.6512 -52946.3686 308.9932 -88214.0198 -52763.4152 309.0141 -11639.9726 641.1518 454937.1072 23.3599 21.9022 SMD 1101200 -10.9586 -10.9116 1.59113 0 0 -501.995 PRESSURE: 1101200 -11205.9 -107.586 -174.57 -107.586 -11876.1 177.083 -178.974 168.338 -13167.5 GPRESSURE: 1101200 699.456 98.8006 -167.033 22.7544 230.878 -12.3433 -107.246 125.24 -1311.47 PRESSAVG: 1101200 762.531 -72.3638 -108.209 -72.3638 462.295 58.4414 -113.926 50.8392 -1171.67 GPRESSAVG: 1101200 758.362 -65.6485 -106.69 -62.5985 468.605 66.4105 -117.17 51.5804 -1167.37 ENERGY: 1101200 6310.5385 12229.9138 5045.9095 233.7122 -113459.5834 1268.6985 3.6536 0.0000 35440.3859 -52926.7714 310.5066 -88367.1573 -52738.1753 309.7649 -12083.1774 -127.0449 456034.1828 17.7173 19.8671 SMD 1101300 -10.9963 -11.1876 1.59349 0 0 -502.228 PRESSURE: 1101300 -12003.9 -223.446 118.725 -223.446 -12090.9 -229.784 104.153 -227.32 -13366.4 GPRESSURE: 1101300 349.528 28.2952 143.473 152.648 -179.847 -38.7706 153.471 -79.3345 -1441.84 PRESSAVG: 1101300 667.158 30.4984 -67.7226 30.4984 475.233 16.5006 -73.4332 11.0644 -1149.88 GPRESSAVG: 1101300 673.205 33.3332 -73.9775 32.9459 468.619 19.3367 -52.4459 4.58239 -1153.85 ENERGY: 1101300 6396.5836 12231.6566 5016.8536 236.5684 -112764.9955 717.1645 1.8273 0.0000 35234.6196 -52929.7220 308.7038 -88164.3416 -52739.9744 309.8572 -12487.0843 -424.0545 456882.3650 -2.4952 -4.0080 SMD 1101400 -11.0995 -10.928 1.75287 0 0 -513.371 PRESSURE: 1101400 -12401.6 24.219 -106.195 24.219 -11363.3 -197.698 -104.877 -190.716 -13356.7 GPRESSURE: 1101400 255.623 12.3294 3.54126 2.38331 804.13 149.787 -10.3522 216.697 -1201.84 PRESSAVG: 1101400 641.746 12.2437 -9.97402 12.2437 459.375 -9.58736 -20.0608 -5.76246 -1122.12 GPRESSAVG: 1101400 645.975 3.55213 -8.06118 5.49488 465.228 -12.0628 -27.7212 3.95181 -1118.27 ENERGY: 1101400 6359.9028 12166.2180 5068.3508 261.2644 -113610.6115 1259.8564 2.1220 0.0000 35498.6278 -52994.2693 311.0169 -88492.8971 -52809.9246 309.5241 -12373.8701 -47.3623 455521.3847 -7.0005 -2.3542 SMD 1101500 -11.1753 -11.2819 1.142 0 0 -470.998 PRESSURE: 1101500 -11300.9 170.322 -407.513 170.322 -11979.2 -577.267 -409.51 -570.477 -12845.7 GPRESSURE: 1101500 880.573 -45.1932 -292.214 183.189 253.513 -112.723 -368.241 -100.469 -716.977 PRESSAVG: 1101500 601.098 -30.4236 -39.8195 -30.4236 477.63 -16.0328 -37.9118 -8.46902 -1085.76 GPRESSAVG: 1101500 598.872 -27.3878 -30.6166 -33.0638 478.883 -25.9982 -40.3667 -11.9704 -1085.39 ENERGY: 1101500 6292.5216 12151.0230 5080.8295 233.5383 -113199.1050 1157.1410 3.5161 0.0000 35224.6273 -53055.9083 308.6163 -88280.5356 -52862.2181 309.3759 -12041.9288 139.0363 455926.4359 -2.3435 -2.5440 SMD 1101600 -11.1545 -11.3812 1.50264 0 0 -496.124 PRESSURE: 1101600 -11681.3 -102.264 -10.6342 -102.264 -11936.5 -164.063 -9.15918 -163.821 -13274.3 GPRESSURE: 1101600 642.696 -85.9976 -120.244 -65.0798 287.745 -110.262 -39.8785 -25.2309 -1046.22 PRESSAVG: 1101600 757.307 -32.6877 11.0068 -32.6877 498.899 -81.1939 12.1226 -79.8019 -1223.39 GPRESSAVG: 1101600 753.52 -34.2734 15.3295 -26.1954 499.22 -86.9654 -1.21885 -80.9485 -1217.47 ENERGY: 1101600 6353.5320 12226.4002 5084.4968 269.5091 -113382.3419 1240.0252 3.1091 0.0000 35062.2283 -53143.0412 307.1934 -88205.2695 -52960.8488 309.1221 -12297.3248 -38.5926 456821.4746 10.9379 11.7553 SMD 1101700 -11.2242 -11.2809 1.4659 0 0 -493.641 PRESSURE: 1101700 -12055 -227.105 342.607 -227.105 -11909.5 637.463 340.116 638.098 -13205.9 GPRESSURE: 1101700 403.226 -207.425 171.455 -112.731 128.346 213.662 191.537 406.382 -1077.26 PRESSAVG: 1101700 606.442 91.248 137.016 91.248 476.072 -3.26826 139.481 -2.533 -1042.64 GPRESSAVG: 1101700 612.292 97.9859 127.607 88.9041 476.505 -2.31494 144.406 -1.76116 -1050.95 ENERGY: 1101700 6312.2055 12309.0102 5005.3069 254.0178 -113182.2808 1038.8460 2.4741 0.0000 35059.5238 -53200.8965 307.1697 -88260.4203 -53016.0422 307.8889 -12390.1284 -181.8943 456105.9885 13.2930 12.6156 SMD 1101800 -10.9709 -11.3003 1.59015 0 0 -502.344 PRESSURE: 1101800 -11138.8 -49.5031 116.489 -49.5031 -10986.2 89.149 118.826 81.5171 -13239.7 GPRESSURE: 1101800 1114.05 30.0286 24.0389 -51.7383 964.102 -71.7108 7.0801 -317.393 -1045.56 PRESSAVG: 1101800 720.049 -97.7118 161.935 -97.7118 446.728 -17.5095 160.987 -20.3477 -1255.12 GPRESSAVG: 1101800 719.484 -104.806 166.22 -94.5391 437.184 -14.6074 158.442 -28.1267 -1258.55 ENERGY: 1101800 6421.4440 12174.6336 4965.4019 233.7818 -113408.1593 1360.3949 2.0494 0.0000 35034.8317 -53215.6221 306.9534 -88250.4538 -53036.2997 308.2023 -11788.2090 344.1995 455020.8758 -29.4476 -33.9608 SMD 1101900 -11.1648 -10.8664 1.36846 0 0 -487.01 PRESSURE: 1101900 -11917.9 -57.1234 -361.073 -57.1234 -11560.7 -77.6275 -363.856 -86.8559 -13393.2 GPRESSURE: 1101900 372.445 -43.1707 -60.639 -160.84 452.715 -297.636 -134.043 -141.443 -1294.52 PRESSAVG: 1101900 775.284 -49.8542 127.806 -49.8542 473.59 -96.5976 126.769 -107.603 -1196.07 GPRESSAVG: 1101900 777.66 -50.6692 118.992 -58.6767 473.017 -97.7997 126.745 -104.357 -1193.47 ENERGY: 1101900 6359.1049 12177.9589 5045.7568 237.2749 -113341.3973 1196.2452 2.2476 0.0000 35230.6642 -53092.1448 308.6692 -88322.8090 -52911.0897 308.6410 -12290.6151 -156.4548 455843.3381 17.6029 19.0704 SMD 1102000 -11.5436 -10.7837 1.26358 0 0 -479.793 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1102000 -11161.2 -283.688 141.468 -283.688 -10893.6 -393.926 145.296 -390.753 -13289.8 GPRESSURE: 1102000 1049.54 -161.626 74.3618 -23.4167 710.811 -406.441 125.737 -373.366 -993.491 PRESSAVG: 1102000 712.985 -13.5821 161.622 -13.5821 552.985 -150.113 161.984 -151.21 -1294.83 GPRESSAVG: 1102000 708.251 -10.2834 168.896 -7.41297 557.437 -148.724 157.105 -145.34 -1288.47 TIMING: 1102000 CPU: 25611.3, 0.0232966/step Wall: 25611.3, 0.0232966/step, 31.6963 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1102000 6240.6083 12082.8639 5030.6706 225.3193 -113314.8138 1230.5491 1.5204 0.0000 35372.6354 -53130.6468 309.9130 -88503.2821 -52940.9786 309.1896 -11781.5565 255.6190 455710.3551 -9.6197 -7.5925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1102000 WRITING COORDINATES TO DCD FILE AT STEP 1102000 WRITING COORDINATES TO RESTART FILE AT STEP 1102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1102000 FINISHED WRITING RESTART VELOCITIES SMD 1102100 -11.172 -11.0843 1.5561 0 0 -500.186 PRESSURE: 1102100 -11582 -347.396 197.515 -347.396 -11921.4 -11.8649 202.912 -4.67609 -13143.6 GPRESSURE: 1102100 656.453 -164.127 63.1798 -119.526 -37.6168 -291.165 207.192 -182.198 -1172.82 PRESSAVG: 1102100 680.756 -78.5459 44.4081 -78.5459 616.129 -170.455 50.2 -163.753 -1179.63 GPRESSAVG: 1102100 679.698 -86.5554 40.416 -86.0033 615.496 -165.133 63.1117 -173.033 -1181.43 ENERGY: 1102100 6380.8958 12068.7016 5042.1350 243.1876 -113198.3876 1101.8515 1.8177 0.0000 35264.5399 -53095.2584 308.9660 -88359.7983 -52913.9233 308.5571 -12215.6767 -184.6620 456073.5443 39.0865 37.9230 SMD 1102200 -10.9808 -11.1222 1.65912 0 0 -507.413 PRESSURE: 1102200 -12125.6 -162.492 120.319 -162.492 -11560.2 308.303 123.334 307.697 -13607.5 GPRESSURE: 1102200 57.6921 -155.948 145.465 -37.0181 617.566 285.531 72.1812 301.831 -1297.92 PRESSAVG: 1102200 608.521 -94.1821 199.713 -94.1821 660.077 -57.6582 203.734 -52.5232 -1156.77 GPRESSAVG: 1102200 615.098 -88.1344 200.57 -98.1588 660.096 -61.1054 200.529 -50.0842 -1164.75 ENERGY: 1102200 6324.7595 12184.7021 5100.1994 274.5620 -113168.5302 1012.6307 1.0081 0.0000 35164.0027 -53106.6657 308.0851 -88270.6684 -52925.5113 308.7908 -12431.0866 -207.5526 457172.7944 37.2770 36.8160 SMD 1102300 -11.2748 -11.2288 1.58792 0 0 -502.536 PRESSURE: 1102300 -11667.4 -443.686 235.241 -443.686 -11889.4 120.694 235.193 131.226 -13504.8 GPRESSURE: 1102300 498.904 -315.552 141.476 -183.838 558.592 26.8995 178.953 23.0344 -1349.81 PRESSAVG: 1102300 601.072 -85.526 56.5769 -85.526 629.006 58.0382 55.8316 63.4007 -1230.02 GPRESSAVG: 1102300 597.765 -92.7027 46.7589 -74.9026 629.095 64.1947 59.5498 55.4489 -1217.59 ENERGY: 1102300 6315.6977 12236.1634 5132.5538 238.9629 -113213.7538 1044.4582 1.7836 0.0000 35199.8885 -53044.2457 308.3995 -88244.1341 -52861.0724 308.5414 -12353.8572 -97.4389 455895.2196 0.0207 3.0892 SMD 1102400 -11.3093 -11.387 1.60484 0 0 -503.781 PRESSURE: 1102400 -11689.8 -207.556 35.5955 -207.556 -11982.6 4.15961 38.3032 13.4232 -13444.9 GPRESSURE: 1102400 679.056 52.249 23.4335 -30.2484 529.483 -153.753 187.101 -33.2809 -1051.22 PRESSAVG: 1102400 527.195 15.5224 90.8569 15.5224 684.3 -40.5527 91.6264 -30.7148 -1181.53 GPRESSAVG: 1102400 535.584 18.1694 105.71 22.3007 683.061 -45.8497 85.7701 -21.5657 -1187.07 ENERGY: 1102400 6408.6306 12116.8384 5030.4665 254.4790 -113421.4920 1162.0691 2.4169 0.0000 35443.7826 -53002.8090 310.5364 -88446.5916 -52818.3984 309.4418 -12372.4451 52.4385 455444.4606 9.9877 10.5239 SMD 1102500 -11.1271 -11.3623 1.67649 0 0 -508.829 PRESSURE: 1102500 -11858.7 123.896 -165.511 123.896 -11461.4 -169.271 -164.363 -156.689 -13215.3 GPRESSURE: 1102500 669.189 -104.766 -124.501 111.437 801.675 -24.512 40.9391 -103.238 -862.515 PRESSAVG: 1102500 734.389 -91.27 -35.4409 -91.27 440.463 -24.7255 -30.8089 -10.9652 -1170.47 GPRESSAVG: 1102500 724.975 -86.4935 -37.8753 -102.558 443.981 -28.8665 -20.2286 -13.4916 -1174.35 ENERGY: 1102500 6375.4991 12157.1355 5029.7912 241.5976 -113278.4919 1254.0020 1.6165 0.0000 35173.7763 -53045.0737 308.1708 -88218.8500 -52862.9149 309.1466 -12178.4532 202.7831 456626.3243 1.4616 -1.7987 SMD 1102600 -11.0789 -11.1559 1.77215 0 0 -515.545 PRESSURE: 1102600 -11742.5 -75.7057 53.0583 -75.7057 -11635.1 285.167 53.4201 297.769 -13317.8 GPRESSURE: 1102600 505.878 -249.226 99.631 11.4766 556.572 317.584 31.7292 112.274 -1319.74 PRESSAVG: 1102600 701.959 -35.6728 57.7481 -35.6728 514.414 -135.601 62.0921 -125.16 -1224.39 GPRESSAVG: 1102600 704.624 -30.5106 48.2217 -43.7332 502.902 -134.373 51.8847 -124.526 -1224.85 ENERGY: 1102600 6321.1591 12208.4770 5034.6354 249.0903 -113053.2748 936.8802 1.8308 0.0000 35241.0432 -53060.1588 308.7601 -88301.2020 -52870.2539 309.0986 -12231.7850 -85.7643 456428.5861 -2.6710 -5.7758 SMD 1102700 -11.5612 -10.7979 1.86164 0 0 -521.832 PRESSURE: 1102700 -11341.3 -164.192 -9.15146 -164.192 -12050.1 -455.326 -8.68351 -441.266 -13150.4 GPRESSURE: 1102700 763.035 6.72283 -45.4079 -134.579 356.75 -294.119 -56.8183 -186.972 -1028.79 PRESSAVG: 1102700 692.254 -30.8909 64.094 -30.8909 556.841 -83.7584 62.6126 -72.3393 -1223.95 GPRESSAVG: 1102700 687.858 -31.1132 78.253 -23.207 564.403 -86.7976 59.9237 -66.2927 -1221.82 ENERGY: 1102700 6357.6187 12122.1049 5078.6349 251.9847 -113434.2511 1256.2954 2.9354 0.0000 35298.9335 -53065.7437 309.2673 -88364.6772 -52877.8059 308.8341 -12180.5798 30.3325 455391.9461 8.3831 10.1461 SMD 1102800 -11.7888 -11.0106 1.18228 0 0 -474.7 PRESSURE: 1102800 -11842 -271.656 -58.7908 -271.656 -11451.7 186.523 -49.5177 209.599 -12825.7 GPRESSURE: 1102800 482.297 -233.549 -124.98 83.6198 664.745 158.722 -121.4 116.026 -804.094 PRESSAVG: 1102800 713.633 5.5872 -94.0607 5.5872 471.855 -71.2331 -89.0867 -51.424 -1277.13 GPRESSAVG: 1102800 714.652 -4.02838 -94.3971 9.26113 475.372 -68.748 -77.4468 -50.5408 -1279.37 ENERGY: 1102800 6390.3799 12076.8918 5094.2450 265.4131 -113208.9890 1085.5206 3.3300 0.0000 35264.5389 -53028.6695 308.9660 -88293.2084 -52845.9966 309.0052 -12039.7821 114.3157 454744.6516 -30.5471 -29.7816 SMD 1102900 -11.4047 -10.9896 1.6719 0 0 -508.788 PRESSURE: 1102900 -11653.4 -249.38 -33.2508 -249.38 -12151.8 165.916 -21.3499 183.078 -13592.5 GPRESSURE: 1102900 524.285 -123.345 -107.803 -88.527 -195.567 207.908 -121.402 234.483 -1837.62 PRESSAVG: 1102900 689.111 -37.3082 -57.4172 -37.3082 529.245 -33.3829 -50.9433 -13.0391 -1178.12 GPRESSAVG: 1102900 688.271 -39.9024 -61.77 -34.7363 533.005 -30.621 -50.4154 -14.7117 -1173.19 ENERGY: 1102900 6493.4278 12232.8914 5055.7407 237.1705 -112847.5020 739.7446 1.3322 0.0000 35096.0915 -52991.1033 307.4901 -88087.1948 -52808.3515 308.9408 -12465.9070 -502.9664 455338.0538 13.4123 16.0294 SMD 1103000 -11.4298 -11.4073 1.40887 0 0 -490.582 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1103000 -11891.8 54.3999 -70.7282 54.3999 -11689.3 230.206 -59.1843 246.81 -13008.1 GPRESSURE: 1103000 761.897 73.7168 -54.8388 -30.6548 399.24 191.147 6.63953 196.296 -989.59 PRESSAVG: 1103000 678.742 -20.6843 -88.5393 -20.6843 545.782 -51.2057 -77.2893 -34.4456 -1292.43 GPRESSAVG: 1103000 684.159 -22.3819 -95.736 -23.2175 544.252 -58.6049 -74.2626 -29.385 -1290.97 TIMING: 1103000 CPU: 25634.5, 0.0231781/step Wall: 25634.5, 0.0231781/step, 31.5287 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1103000 6384.8743 12302.7598 5058.0280 255.3015 -113232.2632 966.5169 1.7638 0.0000 35209.9867 -53053.0321 308.4880 -88263.0189 -52866.5456 309.0128 -12196.3841 57.1822 455193.7286 -22.6340 -20.8530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1103000 WRITING COORDINATES TO DCD FILE AT STEP 1103000 WRITING COORDINATES TO RESTART FILE AT STEP 1103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1103000 FINISHED WRITING RESTART VELOCITIES SMD 1103100 -11.2097 -11.295 1.40167 0 0 -490.152 PRESSURE: 1103100 -11562.4 190.457 -379.532 190.457 -12726.3 -3.68188 -359.736 12.7428 -13842.9 GPRESSURE: 1103100 583.291 75.5079 -190.063 -38.7514 -335.134 -174.681 -121.504 42.1657 -1622.58 PRESSAVG: 1103100 694.672 -94.4017 -50.1676 -94.4017 461.872 37.221 -32.3802 51.2049 -1156.02 GPRESSAVG: 1103100 694.959 -94.0829 -46.3837 -96.0267 465.934 42.2094 -38.5205 35.986 -1156.61 ENERGY: 1103100 6429.8474 12239.2113 5071.9583 275.2371 -112937.3394 892.0997 1.4092 0.0000 35024.6904 -53002.8860 306.8646 -88027.5764 -52820.6584 308.5636 -12710.5136 -458.1394 455570.9992 0.1757 1.4289 SMD 1103200 -11.2874 -11.186 1.64925 0 0 -507.423 PRESSURE: 1103200 -11809.1 -188.942 211.496 -188.942 -11346.8 -187.562 233.869 -183.702 -12938.8 GPRESSURE: 1103200 714.179 -173.783 280.377 -77.3026 772.688 -256.102 212.003 -39.8711 -780.785 PRESSAVG: 1103200 798.356 28.333 53.1402 28.333 376.077 -49.3109 73.0966 -38.5975 -1200.89 GPRESSAVG: 1103200 799.674 32.4498 61.496 32.2795 371.761 -44.5615 69.8694 -27.6856 -1200.78 ENERGY: 1103200 6426.7558 12293.0096 5012.0222 238.5113 -113330.4292 1272.5964 1.1830 0.0000 35083.8221 -53002.5287 307.3826 -88086.3509 -52826.4343 308.3524 -12031.5539 235.3607 454541.0164 -8.8196 -9.7832 SMD 1103300 -11.4545 -11.5882 1.7542 0 0 -514.783 PRESSURE: 1103300 -11241.9 -300.618 137.32 -300.618 -12337.7 -239.988 153.076 -233.99 -13686.3 GPRESSURE: 1103300 994.272 -21.5951 401.561 -170.447 150.736 4.40256 294.049 -33.9323 -1358.41 PRESSAVG: 1103300 819.587 -44.0528 115.102 -44.0528 385.804 -39.4341 136.221 -36.6132 -1207.44 GPRESSAVG: 1103300 810.012 -47.5112 114.602 -51.3405 391.26 -34.4421 132.79 -41.3436 -1208.2 ENERGY: 1103300 6392.5465 12148.7172 5067.5750 253.8398 -113494.2695 1273.0766 1.6088 0.0000 35265.4254 -53091.4802 308.9737 -88356.9056 -52905.5567 309.3917 -12421.9890 -71.1336 455600.8546 -0.6843 -2.3103 SMD 1103400 -11.5105 -11.4079 1.48189 0 0 -495.934 PRESSURE: 1103400 -11840.8 38.9405 121.759 38.9405 -11790.1 -373.281 134.383 -367.754 -13284.3 GPRESSURE: 1103400 262.975 246.046 95.3549 171.342 403.768 -92.7185 45.2488 -90.7493 -1565.34 PRESSAVG: 1103400 836.472 -30.1968 45.3964 -30.1968 365.147 -39.6805 59.1122 -34.2933 -1146.23 GPRESSAVG: 1103400 839.681 -24.7845 34.0785 -16.84 366.144 -50.004 62.3225 -28.2871 -1155.32 ENERGY: 1103400 6443.3608 12223.9719 5057.6336 237.7289 -113441.9179 1087.6899 1.8518 0.0000 35254.9404 -53134.7407 308.8819 -88389.6811 -52948.2284 308.1156 -12305.0687 -299.5319 455917.2208 18.4630 16.8344 SMD 1103500 -11.171 -11.3531 1.47695 0 0 -495.66 PRESSURE: 1103500 -11442.5 392.975 116.371 392.975 -11416.2 -210.566 125.026 -214.232 -12939.3 GPRESSURE: 1103500 988.609 347.935 124.602 119.594 883.507 -98.6125 166.556 -30.0715 -1021.48 PRESSAVG: 1103500 763.663 40.404 154.578 40.404 455.675 -170.24 164.251 -167.758 -1231.9 GPRESSAVG: 1103500 767.882 29.7671 157.457 37.3198 450.356 -171.398 162.115 -168.318 -1230.1 ENERGY: 1103500 6395.0136 12182.1072 5030.3824 250.8906 -113610.0981 1278.6795 0.7646 0.0000 35297.0399 -53175.2204 309.2507 -88472.2602 -52989.7851 309.0344 -11932.6677 283.5464 455068.1790 -4.1873 -3.9531 SMD 1103600 -11.1611 -11.3521 2.20925 0 0 -546.609 PRESSURE: 1103600 -10944.6 -98.4219 66.1759 -98.4219 -11952.8 -235.64 74.0547 -239.67 -12940.5 GPRESSURE: 1103600 954.145 35.7587 19.0136 -63.8231 166.03 3.02818 28.018 -145.221 -976.5 PRESSAVG: 1103600 849.238 54.3015 51.9448 54.3015 380.419 -145.922 61.7072 -150.178 -1281.48 GPRESSAVG: 1103600 849.056 64.1804 49.6338 46.1248 387.216 -141.081 64.3148 -151.691 -1281.67 ENERGY: 1103600 6376.4225 12320.5159 5014.8551 247.8468 -113349.9469 1278.8755 0.8130 0.0000 34947.2886 -53163.3296 306.1864 -88110.6182 -52977.9286 308.0782 -11945.9535 47.8918 455079.6971 -17.2742 -15.1321 SMD 1103700 -11.4599 -11.7976 1.87617 0 0 -523.536 PRESSURE: 1103700 -10716.8 -208.698 -4.99205 -208.698 -12069.9 -244.556 8.61031 -243.824 -13712.9 GPRESSURE: 1103700 1177.88 -90.1419 -34.0453 -8.37263 312.336 -170.065 -84.5098 67.645 -1480.7 PRESSAVG: 1103700 830.184 -54.8008 81.8709 -54.8008 406.396 116.088 93.8943 112.324 -1205.88 GPRESSAVG: 1103700 827.061 -56.8324 84.6175 -53.8344 401.836 116.244 97.5679 112.492 -1203.41 ENERGY: 1103700 6379.6796 12158.2995 5041.0900 245.6910 -113493.8451 1380.5274 1.6360 0.0000 35144.3239 -53142.5976 307.9127 -88286.9215 -52955.1456 308.8295 -12166.5318 3.1723 455425.4702 10.2338 8.4969 SMD 1103800 -11.4206 -11.5098 1.99453 0 0 -531.829 PRESSURE: 1103800 -10859.4 -70.8021 -277.104 -70.8021 -11890.7 91.2352 -261.806 85.3888 -13258.7 GPRESSURE: 1103800 1157.74 22.6658 -73.2367 95.5978 592.93 -17.034 -247.185 40.3912 -1006 PRESSAVG: 1103800 855.23 -42.8775 -29.1342 -42.8775 515.908 -200.615 -15.9222 -202.458 -1348.28 GPRESSAVG: 1103800 855.211 -43.2043 -30.5153 -42.4292 523.771 -202.507 -16.7412 -206.155 -1343.52 ENERGY: 1103800 6399.3691 12220.8749 5023.9249 246.9154 -113744.7189 1460.2049 2.6183 0.0000 35195.1937 -53195.6177 308.3584 -88390.8114 -53019.1480 309.0113 -12002.9315 248.2235 455031.2612 7.6205 11.8215 SMD 1103900 -10.9989 -11.1541 2.09628 0 0 -538.968 PRESSURE: 1103900 -11222.7 248.372 -361.927 248.372 -12148 -220.926 -357.588 -214.791 -13415.8 GPRESSURE: 1103900 729.636 97.233 -297.984 73.4686 30.2225 -206.165 -260.159 -261.636 -1308.26 PRESSAVG: 1103900 819.168 -14.4492 -23.6543 -14.4492 478.008 -86.1214 -12.7952 -86.7534 -1295.24 GPRESSAVG: 1103900 822.387 -20.799 -30.1655 -15.7597 470.275 -97.9227 -14.7969 -85.7594 -1292.03 ENERGY: 1103900 6337.4948 12263.3881 4995.6548 255.8785 -113538.2465 1243.8767 2.3300 0.0000 35262.8744 -53176.7492 308.9514 -88439.6236 -52989.4410 309.3181 -12262.1650 -182.8004 455953.9002 0.6462 0.2108 SMD 1104000 -11.2893 -11.0097 1.55466 0 0 -501.406 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1104000 -10738.5 -172.296 90.151 -172.296 -11850.8 256.307 83.7297 270.471 -13161.4 GPRESSURE: 1104000 1146.66 -145.185 103.726 -127.555 555.064 115.536 234.708 67.7907 -934.853 PRESSAVG: 1104000 817.944 -51.5974 -84.2933 -51.5974 458.367 -11.4268 -84.5878 -2.59451 -1232.95 GPRESSAVG: 1104000 817.55 -47.1005 -63.1087 -48.5979 454.906 7.06638 -85.6415 -13.0063 -1237.25 TIMING: 1104000 CPU: 25657.8, 0.0232938/step Wall: 25657.8, 0.0232938/step, 31.6795 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1104000 6216.3636 12219.6111 5043.7272 250.2600 -113234.8559 1080.2070 2.6549 0.0000 35186.9931 -53235.0390 308.2865 -88422.0321 -53052.7758 308.3343 -11916.9123 255.6241 455506.6268 14.4527 11.7364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1104000 WRITING COORDINATES TO DCD FILE AT STEP 1104000 WRITING COORDINATES TO RESTART FILE AT STEP 1104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1104000 FINISHED WRITING RESTART VELOCITIES SMD 1104100 -11.2153 -11.143 1.17429 0 0 -475.048 PRESSURE: 1104100 -11412.8 158.897 184.133 158.897 -11835.5 66.1568 179.111 86.5875 -13763.3 GPRESSURE: 1104100 449.702 134.19 104.882 43.0851 466.064 184.628 112.069 -77.2994 -1549.34 PRESSAVG: 1104100 849.503 55.053 -28.6444 55.053 439.649 -23.9287 -37.0744 -2.36939 -1230.66 GPRESSAVG: 1104100 846.236 57.0236 -32.7103 52.0128 440.45 -31.1108 -41.096 0.272289 -1227.59 ENERGY: 1104100 6269.2122 12322.4323 5015.8920 243.5195 -113379.8612 1139.9913 2.7292 0.0000 35190.4859 -53195.5988 308.3172 -88386.0847 -53007.2994 308.5318 -12337.2094 -211.1909 455752.2682 19.4963 19.6989 SMD 1104200 -11.12 -10.7253 1.41045 0 0 -491.526 PRESSURE: 1104200 -11258 82.9234 -426.374 82.9234 -11360 81.3063 -433.318 90.1928 -13547.9 GPRESSURE: 1104200 734.963 -55.0239 -408.677 104.707 762.847 12.7911 -367.772 39.144 -1442.24 PRESSAVG: 1104200 711.294 7.45621 -143.159 7.45621 582.831 61.0692 -147.491 74.0683 -1393.38 GPRESSAVG: 1104200 713.804 9.30406 -147.373 16.3318 582.271 63.8556 -141.338 77.4986 -1385.13 ENERGY: 1104200 6348.5679 12117.3392 5029.3356 266.2835 -113295.1876 1174.9615 3.5614 0.0000 35162.9266 -53192.2119 308.0757 -88355.1385 -53013.7909 309.3269 -12055.2699 18.5226 456152.0320 -33.0841 -29.6841 LDB: ============= START OF LOAD BALANCING ============== 25706.9 LDB: ============== END OF LOAD BALANCING =============== 25706.9 SMD 1104300 -11.5132 -10.6708 1.64756 0 0 -508.07 PRESSURE: 1104300 -11189.6 203.775 -208.399 203.775 -11592.3 248.976 -218.704 265.396 -13625.5 GPRESSURE: 1104300 1280.72 50.9488 -101.285 79.6324 702.339 185.767 22.0549 254.469 -1314.49 PRESSAVG: 1104300 812.58 89.7301 -93.4663 89.7301 476.564 -60.9155 -103.871 -50.424 -1353.24 GPRESSAVG: 1104300 815.026 92.0013 -90.9103 82.679 472.239 -65.2983 -106.095 -50.2776 -1357.64 ENERGY: 1104300 6354.8116 12129.3128 5012.7673 246.0122 -113470.5506 1239.4798 4.6867 0.0000 35148.5203 -53334.9599 307.9495 -88483.4802 -53148.2216 307.8844 -12135.7930 222.8586 455386.8646 -21.3648 -23.4590 LDB: ============= START OF LOAD BALANCING ============== 25709.2 LDB: TIME 25709.2 LOAD: AVG 1.54355 MAX 1.59819 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25959 LDB: TIME 25709.2 LOAD: AVG 1.54355 MAX 1.59819 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25959 LDB: ============== END OF LOAD BALANCING =============== 25709.2 SMD 1104400 -11.4605 -11.2492 1.858 0 0 -522.76 PRESSURE: 1104400 -11290.8 -549.342 -442.481 -549.342 -11813.8 -172.6 -455.237 -153.483 -13796 GPRESSURE: 1104400 1073.96 -200.525 -352.77 -191.144 608.464 39.5107 -321.565 -79.9088 -1099.38 PRESSAVG: 1104400 765.985 -1.1589 -26.826 -1.1589 468.134 -17.9479 -35.8021 0.302736 -1265.48 GPRESSAVG: 1104400 770.803 10.6893 -28.3084 -2.6306 472.396 -21.2848 -30.0392 6.07165 -1270.54 ENERGY: 1104400 6357.1928 12318.5350 5015.9179 260.9560 -113733.8226 1402.2162 2.9394 0.0000 35146.3607 -53229.7047 307.9306 -88376.0654 -53047.3362 307.7033 -12300.1893 194.3496 455412.0433 -10.4546 -9.1136 SMD 1104500 -11.2933 -10.8733 1.77224 0 0 -516.871 PRESSURE: 1104500 -11079.8 -8.63365 121.511 -8.63365 -11315.7 263.544 115.911 277.127 -13545.5 GPRESSURE: 1104500 1019.74 82.2242 103.425 116.443 383.9 28.0946 318.792 -19.0535 -1496.59 PRESSAVG: 1104500 982.627 32.4868 -61.1695 32.4868 401.115 -72.2132 -71.642 -55.1922 -1395.13 GPRESSAVG: 1104500 975.82 20.7732 -67.5537 29.1881 403.516 -70.5369 -70.6827 -60.7975 -1399.82 ENERGY: 1104500 6318.0853 12292.7660 5037.5199 233.7517 -113366.5444 1075.0866 1.5314 0.0000 35121.8920 -53285.9113 307.7162 -88407.8033 -53104.7347 308.3981 -11980.3375 -30.9824 456058.4292 -3.7961 -6.8267 SMD 1104600 -11.1153 -11.087 1.21479 0 0 -478.21 PRESSURE: 1104600 -11640.6 -302.589 71.5492 -302.589 -11310.9 192.665 70.2839 207.309 -13406 GPRESSURE: 1104600 891.52 -197.584 68.4257 -249.064 475.829 -27.342 83.5796 -127.745 -1223.44 PRESSAVG: 1104600 846.671 30.336 12.2609 30.336 464.539 53.583 7.15923 67.5443 -1264.11 GPRESSAVG: 1104600 849.975 32.9896 6.19392 28.9588 454.282 60.1285 11.5306 73.1129 -1257.57 ENERGY: 1104600 6346.9419 12331.0184 5017.3865 257.4315 -113557.0241 1339.7155 1.8064 0.0000 35022.6303 -53240.0937 306.8465 -88262.7240 -53055.9264 308.8112 -12119.1562 47.9697 455819.5976 15.6994 15.5621 SMD 1104700 -11.0251 -11.0895 1.38927 0 0 -490.402 PRESSURE: 1104700 -11806.8 -41.0067 -236.243 -41.0067 -11459.2 36.2353 -238.712 50.0041 -12975.4 GPRESSURE: 1104700 969.462 -138.973 -46.498 62.109 929.376 139.038 -94.1908 -99.2861 -833.245 PRESSAVG: 1104700 799.664 -17.4103 -37.357 -17.4103 430.762 11.4888 -39.3499 25.6371 -1276.94 GPRESSAVG: 1104700 798.855 -19.7751 -26.668 -14.6585 447.586 8.32228 -49.863 29.0673 -1275.4 ENERGY: 1104700 6252.4847 12230.9984 5076.1781 246.9433 -113603.6234 1238.0587 2.1331 0.0000 35443.1612 -53113.6659 310.5309 -88556.8271 -52925.2868 309.1239 -12080.4508 355.1976 454856.9840 -15.5040 -9.6523 SMD 1104800 -11.4466 -11.0178 1.22065 0 0 -478.755 PRESSURE: 1104800 -11583.8 140.782 50.6072 140.782 -11876.3 77.4398 44.1576 95.8581 -13424.4 GPRESSURE: 1104800 821.589 -6.13272 117.342 163.169 386.028 7.61373 57.8342 -118.489 -1321.12 PRESSAVG: 1104800 882.009 32.3706 -66.2689 32.3706 378.698 -2.54925 -70.828 13.1638 -1320.15 GPRESSAVG: 1104800 881.613 38.1345 -64.421 33.1785 373.109 1.42941 -74.641 2.05657 -1324.14 ENERGY: 1104800 6364.4314 12261.9716 5075.5958 259.8720 -113265.5910 1027.7329 1.4513 0.0000 35134.5114 -53140.0246 307.8267 -88274.5360 -52951.7324 309.0933 -12294.8377 -37.8331 455984.4459 -19.8160 -23.1392 SMD 1104900 -11.644 -11.0464 1.32941 0 0 -486.382 PRESSURE: 1104900 -11327.8 126.102 -26.6504 126.102 -12484.7 -143.266 -31.119 -132.178 -13538.3 GPRESSURE: 1104900 1024.24 103.824 -108.673 208.507 26.8012 -351.939 -25.32 -423.844 -1280.15 PRESSAVG: 1104900 1003.9 51.8101 -45.1632 51.8101 407.807 74.6353 -49.2841 92.1557 -1324.52 GPRESSAVG: 1104900 995.494 47.3982 -50.0165 52.6406 408.352 69.2753 -45.2398 92.4681 -1331.47 ENERGY: 1104900 6419.6386 12212.1520 5108.8658 235.7530 -113521.6434 1316.7597 1.2557 0.0000 35057.4288 -53169.7897 307.1514 -88227.2185 -52982.7354 308.6025 -12450.2712 -76.3714 456143.6373 29.0629 24.1250 SMD 1105000 -11.7543 -11.054 1.54462 0 0 -501.403 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1105000 -11465.7 108.875 -119.109 108.875 -11221.2 -78.4334 -113.337 -70.3711 -13313 GPRESSURE: 1105000 888.537 130.326 -229.46 3.82307 1028.15 -56.0824 -234.752 -173.506 -1227.34 PRESSAVG: 1105000 770.274 87.9609 -2.22357 87.9609 511.076 -57.1627 1.07513 -50.8841 -1336.79 GPRESSAVG: 1105000 778.579 89.3747 -3.94838 85.4863 506.213 -50.8867 -4.01667 -43.4554 -1329.13 TIMING: 1105000 CPU: 25681.2, 0.0233487/step Wall: 25681.2, 0.0233487/step, 31.7478 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1105000 6343.2511 12212.0978 5053.3536 233.3970 -113404.0483 1306.2663 1.4606 0.0000 35065.0193 -53189.2026 307.2179 -88254.2219 -53011.3233 308.6337 -11999.9517 229.7822 456067.7085 -18.4811 -14.7810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1105000 WRITING COORDINATES TO DCD FILE AT STEP 1105000 WRITING COORDINATES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART VELOCITIES SMD 1105100 -11.5782 -11.0766 1.86801 0 0 -523.942 PRESSURE: 1105100 -11311.8 92.9157 -27.4752 92.9157 -11521.8 -152.725 -25.1971 -144.706 -13630.5 GPRESSURE: 1105100 891.74 50.7881 -11.2247 170.21 687.595 -68.2557 8.2027 -188.852 -1486.56 PRESSAVG: 1105100 772.495 -0.756135 -85.5691 -0.756135 564.156 -53.6556 -80.0198 -48.8184 -1412.24 GPRESSAVG: 1105100 768.368 1.49314 -82.9338 3.82828 562.417 -63.1218 -73.9177 -47.5424 -1413.53 ENERGY: 1105100 6308.0324 12187.8170 5096.7561 246.6885 -113539.5527 1289.6887 1.1530 0.0000 35089.7191 -53319.6980 307.4343 -88409.4171 -53135.1377 307.3849 -12154.7070 30.9239 455795.2390 -25.1955 -27.5803 SMD 1105200 -11.3864 -11.2173 1.89828 0 0 -526.114 PRESSURE: 1105200 -11364.3 293.144 -122.897 293.144 -11845.8 121.226 -129.355 125.748 -14214.7 GPRESSURE: 1105200 807.327 83.0648 -65.1107 43.1475 446.099 53.8636 2.6355 42.6852 -1694.38 PRESSAVG: 1105200 835.688 37.407 -3.14449 37.407 538.251 -22.9846 -5.34057 -15.1368 -1318.75 GPRESSAVG: 1105200 842.79 22.5168 -4.59164 31.039 538.755 -18.766 3.98904 -19.4233 -1323.36 ENERGY: 1105200 6412.1047 12168.6700 5002.0320 249.9165 -113566.9941 1222.4304 1.5309 0.0000 35234.1246 -53276.1850 308.6995 -88510.3097 -53089.3819 308.6841 -12474.9150 -146.9844 456020.0630 18.3969 19.3938 SMD 1105300 -11.6778 -10.9589 1.76125 0 0 -516.663 PRESSURE: 1105300 -10747.6 362.839 97.4965 362.839 -11279.5 27.8166 90.3241 32.6095 -13552.3 GPRESSURE: 1105300 1439.07 94.4192 194.835 298.893 898.416 -114.733 184.181 -175.675 -968.309 PRESSAVG: 1105300 841.204 37.1534 22.8546 37.1534 559.41 -47.3661 15.5063 -42.003 -1408.08 GPRESSAVG: 1105300 832.723 37.8459 30.7929 45.6946 560.894 -50.6901 1.72456 -31.6779 -1401.58 ENERGY: 1105300 6390.6824 12248.3191 4995.5065 244.6057 -113721.3403 1367.6930 1.8902 0.0000 35313.4280 -53159.2152 309.3943 -88472.6432 -52980.4472 308.4292 -11859.7838 456.3908 454985.8153 -2.4887 -2.6551 SMD 1105400 -11.3401 -11.29 1.35245 0 0 -488.329 PRESSURE: 1105400 -11380.1 -517.708 -299.798 -517.708 -11857.8 376.569 -304.121 390.187 -13735 GPRESSURE: 1105400 559.558 -403.274 -229.409 -401.088 439.4 304.155 -172.329 183.906 -1400.87 PRESSAVG: 1105400 814.187 -23.2411 -110.484 -23.2411 594.659 -49.6177 -113.113 -41.2954 -1396.34 GPRESSAVG: 1105400 813.681 -15.8108 -111.007 -27.3268 590.905 -47.6783 -112.438 -57.3666 -1389.66 ENERGY: 1105400 6413.6811 12240.5373 5015.4083 269.4089 -113591.7016 1269.2779 2.3895 0.0000 35184.4042 -53196.5944 308.2639 -88380.9986 -53017.5534 308.9388 -12324.3166 -133.9701 455248.6635 4.1683 4.9756 SMD 1105500 -11.1248 -11.2067 1.19144 0 0 -477.212 PRESSURE: 1105500 -11392.6 62.9915 204.224 62.9915 -12048.1 -93.9314 192.352 -76.8667 -13719.3 GPRESSURE: 1105500 968.862 -48.6922 104.314 -102.048 562.478 -55.5436 207.042 -309.042 -1280.36 PRESSAVG: 1105500 804.263 -62.681 -22.982 -62.681 583.755 42.3584 -30.279 56.7796 -1335.85 GPRESSAVG: 1105500 813.736 -68.5902 -22.0174 -51.7942 593.079 42.0768 -30.1394 67.8106 -1352.35 ENERGY: 1105500 6299.2350 12067.8504 5076.3860 236.1310 -113512.5183 1174.4935 3.0928 0.0000 35360.3257 -53295.0039 309.8052 -88655.3296 -53107.8304 309.0762 -12386.6587 83.6597 455187.9105 17.3881 18.1555 SMD 1105600 -11.0632 -10.9958 1.4499 0 0 -495.24 PRESSURE: 1105600 -11650.1 128.557 -163.424 128.557 -11784.4 364.58 -172.024 377.767 -13526.9 GPRESSURE: 1105600 634.959 107.476 -286.719 173.218 398.972 211.577 -56.6622 299.438 -1394.63 PRESSAVG: 1105600 769.573 -56.9931 -113.948 -56.9931 587.992 69.6663 -124.512 88.4985 -1353.31 GPRESSAVG: 1105600 772.781 -48.8851 -121.594 -66.7032 581.416 71.6825 -120.623 77.5967 -1348.72 ENERGY: 1105600 6395.7041 12298.0969 4993.1459 235.8373 -113523.7434 1188.1112 2.2283 0.0000 35026.0083 -53384.6114 306.8761 -88410.6197 -53203.5776 308.7511 -12320.4726 -120.2325 455625.8287 1.4170 1.8268 SMD 1105700 -11.5828 -11.2818 1.55308 0 0 -502.477 PRESSURE: 1105700 -11464.1 -66.3936 -165.195 -66.3936 -11213.8 -239.387 -182.747 -224.37 -13152.4 GPRESSURE: 1105700 700.531 -37.6865 -180.036 -140.133 742.771 -255.892 -57.0394 -187.824 -937.661 PRESSAVG: 1105700 755.06 45.2148 -97.8032 45.2148 538.563 40.8376 -112.261 56.9125 -1235.71 GPRESSAVG: 1105700 746.551 44.7541 -101.392 49.9129 536.889 29.4817 -107.004 62.0053 -1227.95 ENERGY: 1105700 6317.7057 12300.1492 5020.0250 239.1430 -113587.3209 1344.2602 4.0237 0.0000 34926.7422 -53435.2719 306.0064 -88362.0140 -53249.4832 307.9507 -11943.4438 168.5470 455645.8384 19.3056 18.4963 SMD 1105800 -11.1394 -10.9765 1.37946 0 0 -490.484 PRESSURE: 1105800 -11711.4 -24.696 -205.669 -24.696 -11586.7 -5.28418 -215.062 6.32574 -13587.6 GPRESSURE: 1105800 753.376 118.72 -131.033 -94.6074 302.898 -19.724 -25.436 24.9193 -1272.59 PRESSAVG: 1105800 709.579 -70.6499 -42.9252 -70.6499 518.658 35.772 -56.1839 49.8364 -1210.13 GPRESSAVG: 1105800 712.82 -70.6055 -40.0334 -68.3473 523.208 48.3449 -60.0913 51.0526 -1211.77 ENERGY: 1105800 6347.1477 12146.3470 5031.4415 244.2952 -113370.3626 1167.1027 2.9393 0.0000 34969.9213 -53461.1677 306.3847 -88431.0890 -53273.4260 307.2031 -12295.2343 -72.1037 455764.1317 6.0343 8.0847 SMD 1105900 -11.4282 -10.8805 1.38963 0 0 -491.26 PRESSURE: 1105900 -11793.7 -469.333 -304.883 -469.333 -11634.1 244.491 -311.456 259.287 -13234.5 GPRESSURE: 1105900 621.097 -282.784 -196.663 -165.533 525.651 76.3334 -37.612 151.278 -948.713 PRESSAVG: 1105900 627.458 -13.2504 -108.23 -13.2504 595.537 76.524 -112.064 89.8029 -1207.26 GPRESSAVG: 1105900 631.612 -5.72426 -101.045 -9.81699 594.807 79.1578 -105.077 99.1699 -1207.12 ENERGY: 1105900 6429.7316 12069.2972 5045.4601 252.3799 -113613.6423 1219.5055 2.3825 0.0000 35144.6385 -53450.2470 307.9155 -88594.8855 -53258.2746 307.9353 -12220.7523 66.0117 455329.2569 5.2439 6.4344 SMD 1106000 -11.137 -10.8502 0.936378 0 0 -459.838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1106000 -11433.8 -284.663 -83.9825 -284.663 -11782.4 -155.244 -97.7173 -132.962 -13496.2 GPRESSURE: 1106000 787.073 -99.8489 -64.7465 -0.645278 266.936 -171.414 -52.7878 -103.783 -1405.46 PRESSAVG: 1106000 674.766 -11.8688 -146.733 -11.8688 559.498 22.6633 -161.171 41.8573 -1202.05 GPRESSAVG: 1106000 660.915 -19.6525 -150.652 -20.1522 561.043 17.7142 -173.331 29.5647 -1203.4 TIMING: 1106000 CPU: 25704.5, 0.0233522/step Wall: 25704.5, 0.0233522/step, 31.746 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1106000 6397.7525 12245.4475 5062.6291 243.7984 -113361.9869 1088.0198 3.0946 0.0000 34885.7305 -53435.5144 305.6471 -88321.2450 -53250.0460 307.1956 -12237.4586 -117.1495 455281.3553 10.7364 6.1854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1106000 WRITING COORDINATES TO DCD FILE AT STEP 1106000 WRITING COORDINATES TO RESTART FILE AT STEP 1106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1106000 FINISHED WRITING RESTART VELOCITIES SMD 1106100 -11.0245 -11.0883 0.971421 0 0 -462.343 PRESSURE: 1106100 -12041.9 -244.637 -115.166 -244.637 -11479.7 -384.061 -128.659 -353.267 -13655 GPRESSURE: 1106100 452.154 -138.768 -62.0566 95.9317 529.069 -293.141 -92.758 -67.1447 -1452.79 PRESSAVG: 1106100 672.299 -4.05785 -92.9539 -4.05785 501.031 -149.99 -107.192 -122.1 -1185.55 GPRESSAVG: 1106100 680.085 -9.9587 -91.0459 -11.7198 498.907 -151.34 -114.751 -112.803 -1188.78 ENERGY: 1106100 6433.2810 12257.7053 4995.9951 247.2772 -113576.1534 1043.7578 3.3906 0.0000 35199.6888 -53395.0576 308.3978 -88594.7465 -53213.4302 307.9666 -12392.1883 -157.1888 454898.1821 -4.0739 -3.2640 SMD 1106200 -11.0517 -11.1517 1.20799 0 0 -478.849 PRESSURE: 1106200 -11013 -38.9358 61.5649 -38.9358 -11932.9 159.013 48.9482 181.876 -13271.2 GPRESSURE: 1106200 1079.37 -148.465 -40.0451 -22.2871 608.942 107.762 103.133 -5.66956 -1085.82 PRESSAVG: 1106200 778.374 47.6844 -42.3771 47.6844 549.612 -49.9517 -51.5722 -24.6113 -1228.49 GPRESSAVG: 1106200 778.884 54.265 -43.7253 43.2554 547.985 -52.2488 -37.0646 -31.3159 -1223.53 ENERGY: 1106200 6454.2154 12205.9105 5009.5627 238.9421 -113826.5944 1406.1256 3.4899 0.0000 35048.1442 -53460.2039 307.0700 -88508.3481 -53272.6160 308.4029 -12072.3699 200.8296 453883.6823 33.1650 34.4457 SMD 1106300 -11.2694 -11.3922 0.918468 0 0 -458.802 PRESSURE: 1106300 -11387.3 438.831 -90.2533 438.831 -11589.5 104.287 -99.15 142.168 -13257.8 GPRESSURE: 1106300 732.701 179.599 -34.9151 170.996 810.708 -128.444 -131.056 150.457 -1132.9 PRESSAVG: 1106300 719.938 53.1474 -60.2826 53.1474 445.112 61.5205 -64.4036 90.7155 -1146.17 GPRESSAVG: 1106300 718.942 39.4412 -47.8005 64.7512 452.966 63.2331 -70.45 88.4788 -1153.28 ENERGY: 1106300 6377.1288 12253.6155 5039.5440 263.5495 -113637.7230 1269.4353 5.2912 0.0000 35037.4452 -53391.7136 306.9763 -88429.1588 -53205.9546 307.3327 -12078.1768 136.8365 455440.3290 6.2942 6.2090 SMD 1106400 -10.8605 -11.1394 1.41589 0 0 -493.432 PRESSURE: 1106400 -11504.5 558.508 -158.635 558.508 -12228.8 644.973 -169.186 677.406 -13597.5 GPRESSURE: 1106400 556.886 241.692 -143.551 416.721 240.606 322.932 10.5336 454.884 -1312.8 PRESSAVG: 1106400 877.86 174.718 -21.3616 174.718 404.125 -92.2216 -33.4394 -57.3369 -1255.45 GPRESSAVG: 1106400 882.853 182.683 -32.1157 164.707 390.21 -87.9928 -30.2334 -57.4459 -1245.73 ENERGY: 1106400 6392.5169 12207.2411 5013.7722 240.6452 -113453.7180 1313.0338 2.8242 0.0000 34963.1886 -53320.4960 306.3257 -88283.6846 -53134.9002 307.3800 -12443.6136 -171.7691 455812.3162 8.8447 9.1124 SMD 1106500 -10.9447 -10.918 1.48959 0 0 -498.622 PRESSURE: 1106500 -11290.1 387.325 -56.7774 387.325 -11798.1 232.577 -64.76 261.835 -13293.5 GPRESSURE: 1106500 978.516 114.315 28.6165 -5.22147 491.398 158.615 -97.6698 278.539 -1150.62 PRESSAVG: 1106500 725.384 89.4458 -53.2816 89.4458 405.02 44.2359 -64.4126 71.0074 -1132.44 GPRESSAVG: 1106500 722.163 89.2235 -48.7236 95.202 410.824 38.5481 -61.206 73.8942 -1131.89 ENERGY: 1106500 6366.1589 12203.9971 5041.9122 241.6400 -113442.7846 1058.7544 2.6023 0.0000 35153.3579 -53374.3618 307.9919 -88527.7197 -53186.2348 307.1338 -12127.2175 106.4309 455638.0527 -0.6800 0.3666 SMD 1106600 -11.2951 -11.4666 1.44428 0 0 -495.544 PRESSURE: 1106600 -11125.4 223.431 -371.284 223.431 -11717.7 104.459 -368.992 129.744 -12988.2 GPRESSURE: 1106600 943.276 149.664 -54.6858 11.1015 387.539 202.998 -99.2134 -17.4962 -994.816 PRESSAVG: 1106600 737.962 72.3786 -49.0485 72.3786 414.839 35.8568 -53.2179 63.7494 -1189.34 GPRESSAVG: 1106600 732.3 71.2577 -55.5995 79.4208 412.351 34.2373 -53.6621 64.8692 -1194.08 ENERGY: 1106600 6327.5659 12302.2695 5065.5219 235.2421 -113698.0346 1242.0766 2.1157 0.0000 35189.4844 -53333.7586 308.3084 -88523.2430 -53144.6207 308.1844 -11943.7633 111.9998 455524.8255 -12.1812 -16.4773 SMD 1106700 -11.1712 -11.3891 1.54199 0 0 -502.402 PRESSURE: 1106700 -12433.2 -102.036 -445.396 -102.036 -11692.6 0.207703 -434.478 16.6918 -13394 GPRESSURE: 1106700 98.5933 -98.1998 -294.021 -324.352 430.018 140.731 -165.215 158.326 -1174.49 PRESSAVG: 1106700 656.704 20.0885 -72.0745 20.0885 433.194 68.8174 -64.7803 92.1636 -1027.97 GPRESSAVG: 1106700 666.936 24.8018 -71.246 14.3565 430.982 74.6477 -66.0215 89.8871 -1028.03 ENERGY: 1106700 6334.0570 12227.9691 5013.5600 242.8012 -113609.1277 1192.6244 2.1558 0.0000 35211.9357 -53384.0247 308.5051 -88595.9604 -53187.8872 308.6785 -12506.6291 -215.2941 455926.0144 20.6409 23.2964 SMD 1106800 -11.3769 -11.3674 1.10982 0 0 -472.445 PRESSURE: 1106800 -11632.5 -16.785 113.162 -16.785 -11783.1 -334.437 128.246 -322.555 -13409.3 GPRESSURE: 1106800 872.624 -63.548 -31.5496 -138.113 629.346 -175.587 90.3035 -178.546 -1090.6 PRESSAVG: 1106800 701.003 -11.1014 7.58101 -11.1014 514.223 -32.4982 20.9189 -20.5392 -1213.57 GPRESSAVG: 1106800 703.355 -3.59815 0.930452 -15.146 508.475 -35.7135 23.539 -26.5368 -1210.69 ENERGY: 1106800 6378.9243 12276.2822 5067.9725 246.8157 -113400.8385 1261.0191 1.8837 0.0000 34906.5802 -53261.3608 305.8297 -88167.9410 -53081.5190 307.8011 -12275.0000 137.1233 455735.5708 0.5503 0.3791 SMD 1106900 -11.4971 -11.4335 1.28387 0 0 -484.607 PRESSURE: 1106900 -12624.7 108.855 -382.782 108.855 -12150.2 23.18 -379.764 39.4417 -13963.6 GPRESSURE: 1106900 -81.9485 255.29 -265.49 147.01 240.579 120.46 -229.977 90.5069 -1854.47 PRESSAVG: 1106900 724.984 18.4572 -31.951 18.4572 517.638 -38.5526 -21.1371 -26.8776 -1219.84 GPRESSAVG: 1106900 716.659 17.4683 -26.022 28.1749 517.8 -40.7057 -33.1019 -23.8117 -1227.28 ENERGY: 1106900 6482.9938 12324.6134 5012.7049 250.6621 -113600.1002 1246.6752 1.8333 0.0000 35006.0405 -53274.5770 306.7012 -88280.6175 -53091.3028 308.1698 -12912.8391 -565.2810 455850.6770 7.5941 2.3940 SMD 1107000 -11.2472 -11.5525 0.893734 0 0 -457.57 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1107000 -11379 81.551 -230.317 81.551 -11210.9 -228.701 -216.621 -221.684 -13247.1 GPRESSURE: 1107000 814.125 65.1794 -221.645 94.8714 771.257 -93.5911 17.4826 -320.796 -1136.77 PRESSAVG: 1107000 673.699 34.8384 -33.9325 34.8384 516.578 -58.766 -28.7676 -46.7224 -1248.47 GPRESSAVG: 1107000 669.943 33.8862 -32.0403 27.1134 521.166 -47.0635 -19.9504 -46.3515 -1247.51 TIMING: 1107000 CPU: 25727.8, 0.0232996/step Wall: 25727.8, 0.0232996/step, 31.668 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1107000 6328.3797 12289.7195 5015.9479 240.7848 -113504.1111 1239.3922 1.0170 0.0000 35101.3386 -53287.5313 307.5361 -88388.8699 -53097.7334 307.8267 -11945.6843 149.5386 456725.1974 -19.3989 -18.8002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1107000 WRITING COORDINATES TO DCD FILE AT STEP 1107000 WRITING COORDINATES TO RESTART FILE AT STEP 1107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1107000 FINISHED WRITING RESTART VELOCITIES SMD 1107100 -11.3252 -11.0407 1.09617 0 0 -471.705 PRESSURE: 1107100 -11668 157.73 -58.532 157.73 -11871 -425.486 -54.8522 -405.988 -13283.9 GPRESSURE: 1107100 493.192 149.09 184.185 219.76 -76.8334 -332.523 83.5666 -326.166 -1401.76 PRESSAVG: 1107100 609.514 111.957 -55.2191 111.957 503.52 -19.5967 -47.3407 -5.82657 -1142.17 GPRESSAVG: 1107100 614.096 113.003 -64.1442 119.231 504.634 -27.5614 -44.4493 -10.0214 -1140.82 ENERGY: 1107100 6293.2685 12290.1571 5057.3231 255.0424 -113457.2476 1117.2905 1.3290 0.0000 35136.3389 -53306.4982 307.8427 -88442.8371 -53118.1654 307.5033 -12274.2771 -328.4662 455989.9082 -9.7120 -7.3638 SMD 1107200 -11.3373 -11.0673 1.26181 0 0 -483.283 PRESSURE: 1107200 -11138.4 456.882 224.412 456.882 -10964.7 -136.364 225.052 -110.39 -12447.6 GPRESSURE: 1107200 1142.09 519.096 355.012 463.828 1027.42 -86.6231 223.322 73.1329 -338.4 PRESSAVG: 1107200 690.07 244.145 7.40502 244.145 487.259 -49.2084 6.02009 -28.1049 -1185.11 GPRESSAVG: 1107200 696.367 244.073 15.2432 239.302 493.28 -42.745 -0.986648 -16.9805 -1188.74 ENERGY: 1107200 6392.7766 12244.0505 5038.6610 245.7339 -113773.8149 1486.9633 2.0790 0.0000 35071.7470 -53291.8038 307.2768 -88363.5507 -53115.9937 308.3998 -11516.8804 610.3710 454572.7103 -2.5949 0.3027 SMD 1107300 -11.1751 -11.1895 1.03624 0 0 -467.68 PRESSURE: 1107300 -11824.4 86.0358 239.987 86.0358 -11560.3 -48.2434 243.357 -25.7556 -13564.8 GPRESSURE: 1107300 669.347 162.75 79.5649 9.03158 492.768 132.181 174.594 33.2352 -1311.49 PRESSAVG: 1107300 683.66 179.586 44.487 179.586 553.517 61.0545 47.9567 87.7521 -1283.21 GPRESSAVG: 1107300 683.157 175.379 47.3237 188.072 551.673 59.0741 44.2512 85.5778 -1282.07 ENERGY: 1107300 6387.2627 12302.4312 5100.4469 232.7149 -113931.8689 1389.3990 1.0543 0.0000 35250.4979 -53268.0621 308.8429 -88518.5600 -53076.4656 308.7735 -12316.4792 -49.7913 454777.5526 -15.3440 -15.7478 SMD 1107400 -11.2907 -11.3875 1.44029 0 0 -495.822 PRESSURE: 1107400 -11832.8 40.3206 379.363 40.3206 -11593.3 -397.677 382.028 -376.165 -13307.5 GPRESSURE: 1107400 684.469 202.137 256.222 95.9244 567.909 -102.641 253.029 -283.267 -1009.24 PRESSAVG: 1107400 757.788 136.809 23.7396 136.809 579.824 -53.314 28.6924 -32.8021 -1240.95 GPRESSAVG: 1107400 751.751 133.298 14.8536 127.698 569.2 -52.7119 34.3965 -43.0031 -1242.96 ENERGY: 1107400 6351.7111 12357.3710 5100.3992 246.7422 -113710.7444 1304.2366 0.9097 0.0000 35179.1557 -53170.2190 308.2179 -88349.3747 -52987.3446 309.3743 -12244.5137 81.0447 455445.0516 32.2209 25.9960 SMD 1107500 -11.0444 -11.3845 1.14034 0 0 -475.052 PRESSURE: 1107500 -11257.1 -347.876 171.012 -347.876 -12040.6 35.3546 164.325 61.8682 -13468.3 GPRESSURE: 1107500 969.909 -130.39 139.49 -264.998 272.289 95.5822 213.79 166.439 -1160.28 PRESSAVG: 1107500 730.833 -41.5542 37.6895 -41.5542 451.167 -36.276 37.5655 -10.3356 -1211.7 GPRESSAVG: 1107500 734.226 -38.8069 40.1682 -38.6726 452.731 -35.6734 40.2062 -8.01489 -1207.42 ENERGY: 1107500 6444.2699 12315.7025 5023.3842 248.5088 -113576.3349 1293.0575 2.0750 0.0000 35064.6995 -53184.6375 307.2151 -88249.3370 -53001.1319 308.4167 -12255.3455 27.3052 455405.0551 -9.8995 -6.8209 SMD 1107600 -11.2783 -11.2771 1.17272 0 0 -477.371 PRESSURE: 1107600 -12152.5 65.5821 302.796 65.5821 -11787.8 -13.1601 299.544 17.8279 -13905.3 GPRESSURE: 1107600 562.433 -51.9706 220.202 -82.2368 417.902 -59.1589 240.106 -21.6673 -1482.68 PRESSAVG: 1107600 694.151 43.6491 10.6853 43.6491 515.826 -67.8727 4.42175 -40.5324 -1304.15 GPRESSAVG: 1107600 691.216 48.841 11.3753 45.4043 521.59 -61.2888 9.75186 -37.316 -1297.21 ENERGY: 1107600 6479.9650 12208.3505 5090.3160 270.8119 -113528.5742 1187.4744 1.8795 0.0000 35208.1431 -53081.6338 308.4719 -88289.7769 -52893.6763 308.4108 -12615.1981 -167.4485 455070.1784 -31.3904 -28.1336 SMD 1107700 -11.2787 -11.4935 1.5553 0 0 -504.022 PRESSURE: 1107700 -12127.2 73.6064 343.471 73.6064 -11193 217.922 338.992 242.208 -13820.9 GPRESSURE: 1107700 208.591 -49.384 294.349 -16.1792 520.813 174.527 289.024 54.5022 -1500.73 PRESSAVG: 1107700 651.597 93.456 62.6283 93.456 594.228 141.672 56.8873 163.858 -1250.6 GPRESSAVG: 1107700 657.792 89.6061 69.9235 87.6043 587.795 132.311 42.5068 163.953 -1254.95 ENERGY: 1107700 6403.0829 12396.4942 5020.9099 231.4734 -113450.8362 1060.4513 2.0066 0.0000 35190.1091 -53146.3086 308.3138 -88336.4177 -52961.1258 309.1431 -12380.4006 -257.1092 455318.1710 -1.5917 -3.1226 SMD 1107800 -11.5681 -11.3513 1.37301 0 0 -491.425 PRESSURE: 1107800 -12245.8 -27.9865 321.012 -27.9865 -11394 153.684 311.29 172.131 -13450.6 GPRESSURE: 1107800 573.994 -175.929 111.07 -53.6227 704.762 13.3462 113.727 176.355 -1322.55 PRESSAVG: 1107800 582.077 87.6699 120.491 87.6699 615.559 71.3608 114.64 94.2492 -1195.73 GPRESSAVG: 1107800 580.061 92.4522 113.032 92.1656 618.355 67.0355 109.999 91.3485 -1193.73 ENERGY: 1107800 6430.6305 12159.4313 5053.6839 257.0300 -113568.5294 1302.4150 1.5692 0.0000 35192.1910 -53171.5784 308.3321 -88363.7694 -52991.7882 308.7110 -12363.4749 -14.5985 454950.6321 0.6344 1.5631 SMD 1107900 -11.1991 -11.3833 1.33853 0 0 -489.099 PRESSURE: 1107900 -11873.9 160.634 568.342 160.634 -11700 113.224 560.136 133.971 -13338.3 GPRESSURE: 1107900 497.745 38.0414 327.821 141.365 707.844 -44.5818 352.856 55.2588 -1281.48 PRESSAVG: 1107900 615.027 57.1896 35.7866 57.1896 616.857 -6.23508 25.753 15.9113 -1244.59 GPRESSAVG: 1107900 617.033 54.6766 40.4496 54.6049 620.545 6.48755 33.5707 21.1076 -1247.86 ENERGY: 1107900 6432.9561 12091.9905 5077.2200 248.6111 -113394.1847 1164.1914 1.5864 0.0000 35331.1637 -53046.4655 309.5497 -88377.6292 -52865.3194 308.4853 -12304.0515 -25.2962 455832.9265 -4.2362 -3.4277 SMD 1108000 -11.1808 -11.374 1.40252 0 0 -493.615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1108000 -11764.4 263.371 238.612 263.371 -11674.6 1.38868 230.265 15.2749 -13568.9 GPRESSURE: 1108000 727.658 267.648 243 108.667 608.208 241.856 213.942 162.046 -1209.49 PRESSAVG: 1108000 627.541 94.283 95.2176 94.283 554.231 -34.0136 88.0782 -17.5717 -1195.52 GPRESSAVG: 1108000 620.129 95.7228 105.043 92.1743 552.747 -45.0979 86.8624 -19.371 -1201.78 TIMING: 1108000 CPU: 25751.1, 0.0232951/step Wall: 25751.1, 0.0232951/step, 31.6554 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1108000 6370.6650 12056.3201 5089.1028 243.9933 -113531.3514 1349.4064 1.4184 0.0000 35329.9955 -53090.4498 309.5394 -88420.4454 -52898.5206 308.6368 -12335.9828 42.1246 456097.0224 -4.5842 -9.6346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1108000 WRITING COORDINATES TO DCD FILE AT STEP 1108000 WRITING COORDINATES TO RESTART FILE AT STEP 1108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1108000 FINISHED WRITING RESTART VELOCITIES SMD 1108100 -11.1568 -11.3741 1.54643 0 0 -503.683 PRESSURE: 1108100 -12108.9 205.438 189.594 205.438 -11804.7 -183.152 182.865 -171.168 -13681.2 GPRESSURE: 1108100 355.097 222.519 74.9833 -27.4214 554.706 68.5048 93.095 37.5852 -1251.57 PRESSAVG: 1108100 639.729 81.296 34.6749 81.296 475.696 -11.673 27.5563 1.30786 -1149.96 GPRESSAVG: 1108100 628.123 85.2627 27.6716 89.3592 467.264 -5.09585 31.6893 -6.25043 -1136.24 ENERGY: 1108100 6422.5318 12303.5830 5044.1709 265.0694 -113556.3620 1332.1207 0.7358 0.0000 35159.6612 -53028.4891 308.0471 -88188.1503 -52838.1914 308.8999 -12531.5987 -113.9229 456004.1660 -11.5130 -13.6175 SMD 1108200 -11.2439 -11.4562 1.76341 0 0 -518.828 PRESSURE: 1108200 -11874.1 339.937 330.214 339.937 -11477.3 -106.666 327.276 -91.2692 -13631.1 GPRESSURE: 1108200 498.768 311.577 356.139 204.363 629.506 -94.0444 110.404 6.52798 -1343.74 PRESSAVG: 1108200 581.163 65.8964 122.736 65.8964 615.583 9.94667 122.925 23.3409 -1167.58 GPRESSAVG: 1108200 585.366 60.2693 118.054 66.0323 620.44 -3.25522 123.187 30.5343 -1167.77 ENERGY: 1108200 6384.7932 12216.2629 5055.5551 246.8884 -113632.7869 1377.8223 0.6836 0.0000 35278.6197 -53072.1616 309.0893 -88350.7813 -52885.0435 308.7063 -12327.4869 -71.8210 455477.1913 9.7236 12.6783 LDB: ============= START OF LOAD BALANCING ============== 25800.2 LDB: ============== END OF LOAD BALANCING =============== 25800.2 SMD 1108300 -11.2427 -11.549 1.66244 0 0 -511.883 PRESSURE: 1108300 -11319.4 -26.1186 -249.438 -26.1186 -11173.2 302.297 -233.908 308.297 -13083.2 GPRESSURE: 1108300 468.203 -176.764 -148.786 -11.2707 356.581 -30.6298 -232.434 109.073 -954.743 PRESSAVG: 1108300 624.134 74.8316 104.598 74.8316 505.254 114.353 112.137 125.708 -1149.7 GPRESSAVG: 1108300 633.165 73.6186 106.382 77.4187 502.285 123.548 108.659 128.963 -1152.4 ENERGY: 1108300 6419.4969 12274.2279 5047.6108 239.2728 -113184.6347 1057.6250 0.8494 0.0000 35116.4877 -53029.0642 307.6688 -88145.5519 -52836.9172 308.9563 -11858.6198 -43.3198 456200.5443 -6.7690 -5.6503 LDB: ============= START OF LOAD BALANCING ============== 25802.5 LDB: TIME 25802.5 LOAD: AVG 1.5326 MAX 1.59694 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2508 LDB: TIME 25802.5 LOAD: AVG 1.5326 MAX 1.59694 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2508 LDB: ============== END OF LOAD BALANCING =============== 25802.6 SMD 1108400 -11.3065 -11.2498 1.79219 0 0 -520.967 PRESSURE: 1108400 -11261.3 -270.855 237.297 -270.855 -11527.1 191.338 253.068 191.991 -13818.7 GPRESSURE: 1108400 692.778 3.71965 -19.0616 -100.293 695.121 12.4533 67.8224 2.50377 -1292.7 PRESSAVG: 1108400 684.776 31.7706 41.9638 31.7706 412.875 71.4487 54.5031 75.2114 -1063.56 GPRESSAVG: 1108400 688.208 36.0746 41.1187 16.2537 417.112 70.0147 65.1693 65.814 -1060.7 ENERGY: 1108400 6404.0828 12270.2579 5032.0118 270.7811 -113467.0814 1167.0440 1.1255 0.0000 35178.6137 -53143.1646 308.2131 -88321.7783 -52951.7950 308.5912 -12202.3580 31.7314 455445.8537 11.3623 14.8723 SMD 1108500 -10.9645 -11.2265 1.5871 0 0 -506.787 PRESSURE: 1108500 -12115.7 269.962 -116.017 269.962 -12561.8 20.8768 -102.108 31.8298 -14259.4 GPRESSURE: 1108500 394.868 178.844 -168.819 35.938 117.501 114.879 -295.375 -18.5335 -1703.11 PRESSAVG: 1108500 829.404 53.6984 85.6601 53.6984 433.771 49.9697 105.822 52.2412 -1252.6 GPRESSAVG: 1108500 823.653 53.5631 98.1024 49.8212 437.37 59.3261 91.3847 61.9009 -1249.87 ENERGY: 1108500 6403.4394 12317.9621 5062.8429 272.5748 -113539.2480 1165.3081 1.6663 0.0000 35161.2435 -53154.2108 308.0609 -88315.4544 -52967.2446 309.1586 -12978.9577 -396.9141 455757.9416 3.5241 3.7186 SMD 1108600 -11.2045 -10.9056 1.88565 0 0 -527.599 PRESSURE: 1108600 -11579.2 -45.3543 284.4 -45.3543 -12366.7 -174.853 300.632 -173.546 -13335.9 GPRESSURE: 1108600 885.436 -177.531 50.3123 -175.628 429.031 70.0393 204.434 -83.0504 -1175.19 PRESSAVG: 1108600 830.081 -5.64331 38.6853 -5.64331 382.204 63.25 52.5602 68.9 -1189.14 GPRESSAVG: 1108600 829.91 -12.5884 31.0453 6.58722 382.993 62.9761 59.7967 60.6111 -1192.93 ENERGY: 1108600 6354.7872 12268.9882 5058.1559 259.8397 -113590.3890 1296.4453 1.3391 0.0000 35191.5962 -53159.2375 308.3269 -88350.8336 -52980.3183 309.5553 -12427.2628 46.4251 455625.7606 7.7166 6.6564 SMD 1108700 -11.1897 -10.7803 1.35235 0 0 -490.616 PRESSURE: 1108700 -11260.1 -21.7857 0.287199 -21.7857 -12294.5 15.1628 3.9915 13.0224 -13138.7 GPRESSURE: 1108700 858.848 120.927 -226.979 -33.4383 417.252 151.219 -27.9107 11.8192 -1032.05 PRESSAVG: 1108700 631.676 -3.10419 61.7067 -3.10419 487.123 -92.3944 73.1308 -92.887 -1148.83 GPRESSAVG: 1108700 635.633 -3.66283 60.0509 -5.53536 472.087 -100.484 72.5925 -83.366 -1161.68 ENERGY: 1108700 6344.7622 12227.1250 5017.1928 255.7771 -113740.8609 1426.9882 1.3803 0.0000 35248.0346 -53219.6006 308.8214 -88467.6353 -53034.5631 308.8766 -12231.1058 81.3485 454946.9245 -10.0103 -17.9865 SMD 1108800 -11.8 -10.8586 1.59613 0 0 -507.623 PRESSURE: 1108800 -11224.7 -311.896 83.5457 -311.896 -11597.7 -184.288 86.0102 -179.242 -12976.7 GPRESSURE: 1108800 1189.16 -198.284 116.246 -177.09 871 -256.057 105.132 -145.782 -959.536 PRESSAVG: 1108800 812.971 -81.5961 118.036 -81.5961 343.715 48.9222 121.717 50.7101 -1139.91 GPRESSAVG: 1108800 802.011 -81.8022 120.766 -80.5548 352.17 54.2674 121.835 44.25 -1135.64 ENERGY: 1108800 6219.0035 12266.4928 5019.7797 254.7381 -113390.7257 1209.0398 1.0364 0.0000 35282.2497 -53138.3858 309.1211 -88420.6354 -52950.2966 309.1288 -11933.0544 366.8755 455830.9612 5.5935 6.1803 SMD 1108900 -11.3901 -11.0534 1.41286 0 0 -494.959 PRESSURE: 1108900 -12032.7 4.77607 217.193 4.77607 -12255.5 -170.068 221.798 -151.321 -13206.8 GPRESSURE: 1108900 392.981 -261.289 339.207 -161.163 -247.956 -38.9863 243.461 -196.818 -1302.19 PRESSAVG: 1108900 804.696 -11.3263 160.637 -11.3263 304.772 -31.1026 161.084 -18.7443 -1124.71 GPRESSAVG: 1108900 805.282 -7.71582 154.745 -18.3374 307.773 -35.7008 164.858 -11.7227 -1123.71 ENERGY: 1108900 6407.1062 12218.2748 5085.1367 274.3752 -113405.4309 1087.0456 1.8139 0.0000 35235.5199 -53096.1585 308.7117 -88331.6784 -52913.2281 308.3162 -12498.2926 -385.7228 455473.5934 -5.0807 -3.5512 SMD 1109000 -11.2288 -11.1322 1.6097 0 0 -508.704 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1109000 -11017.9 29.1146 32.6855 29.1146 -11749.4 -219.338 38.8084 -215.685 -13117.9 GPRESSURE: 1109000 1157.28 -256.561 52.8612 -154.309 404.968 -99.8582 105.787 67.4851 -1178.65 PRESSAVG: 1109000 846.844 -141.375 102.067 -141.375 319.328 -109.113 108.855 -97.0495 -1145.3 GPRESSAVG: 1109000 852.32 -149.794 98.7471 -140.274 324.215 -111.081 105.277 -89.8804 -1144.58 TIMING: 1109000 CPU: 25774.4, 0.0232694/step Wall: 25774.4, 0.0232694/step, 31.6141 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1109000 6463.7295 12139.4944 5081.6178 253.8765 -113357.2464 1223.0079 1.0451 0.0000 35116.5293 -53077.9459 307.6692 -88194.4752 -52893.8342 309.3005 -11961.7287 127.8681 454396.0253 6.9589 10.6521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1109000 WRITING COORDINATES TO DCD FILE AT STEP 1109000 WRITING COORDINATES TO RESTART FILE AT STEP 1109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1109000 FINISHED WRITING RESTART VELOCITIES SMD 1109100 -11.0579 -11.2706 1.35711 0 0 -491.224 PRESSURE: 1109100 -10870.4 -16.1773 703.541 -16.1773 -11937.5 -43.7231 713.656 -38.2299 -13239.4 GPRESSURE: 1109100 1171.5 -23.8013 344.986 33.7549 616.773 -55.6601 618.615 -31.8585 -1023.71 PRESSAVG: 1109100 783.11 -17.3012 102.975 -17.3012 391.07 -72.9956 108.574 -67.2272 -1131.1 GPRESSAVG: 1109100 784.1 -13.3587 107.471 -16.0389 382.07 -67.9663 101.696 -73.9354 -1122.21 ENERGY: 1109100 6301.5212 12172.3268 5112.4457 269.7337 -113462.9805 1240.9285 0.8089 0.0000 35270.4707 -53094.7449 309.0179 -88365.2157 -52905.8675 308.2354 -12015.7720 254.8524 454545.5952 14.3610 14.6539 SMD 1109200 -11.2194 -11.5635 1.51976 0 0 -502.594 PRESSURE: 1109200 -11218.7 -18.5153 127.116 -18.5153 -11988.3 -91.5523 137.581 -86.5908 -13359.4 GPRESSURE: 1109200 852.661 -404.5 91.0494 -152.117 303.022 37.0456 161.305 157.174 -1391.25 PRESSAVG: 1109200 784.12 -129.854 83.8427 -129.854 405.742 20.9852 94.2239 28.5751 -1211.3 GPRESSAVG: 1109200 778.721 -116.86 85.6405 -133.464 414.435 29.5949 95.1926 21.3912 -1220.79 ENERGY: 1109200 6369.8010 12308.1995 5012.3815 242.0168 -113329.6698 1221.0987 1.6003 0.0000 35098.8767 -53075.6952 307.5145 -88174.5719 -52884.2104 309.0949 -12188.8187 -78.5210 454984.3970 -7.1458 -9.2104 SMD 1109300 -11.2175 -11.5414 1.42209 0 0 -495.878 PRESSURE: 1109300 -11994 63.1776 -268.682 63.1776 -12236.4 58.3818 -262.281 59.3474 -13487.9 GPRESSURE: 1109300 515.187 -180.771 -255.634 -5.42029 -84.8673 33.3909 -217.278 134.186 -1411.81 PRESSAVG: 1109300 794.488 -34.2797 54.2593 -34.2797 448.441 -50.9929 57.8594 -46.6537 -1183.11 GPRESSAVG: 1109300 797.08 -47.439 57.0292 -22.4083 442.977 -61.5111 48.7512 -43.8135 -1176.78 ENERGY: 1109300 6312.2703 12347.5724 5021.9098 263.2870 -113297.3460 994.6517 2.0561 0.0000 35276.5011 -53079.0976 309.0708 -88355.5987 -52886.1339 309.1208 -12572.7832 -327.1621 455612.0217 19.9389 21.0931 SMD 1109400 -11.1726 -11.4617 1.64214 0 0 -511.236 PRESSURE: 1109400 -11438.1 10.8883 -95.4212 10.8883 -11520.1 131.038 -96.0624 139.944 -12902.2 GPRESSURE: 1109400 664.607 17.0965 -99.6437 134.243 745.426 87.1683 -12.7458 -51.3249 -777.569 PRESSAVG: 1109400 659.24 -41.7905 -89.2312 -41.7905 450.396 -50.655 -89.5842 -46.3516 -1132.31 GPRESSAVG: 1109400 664.392 -37.8756 -94.5713 -44.8572 449.842 -54.57 -73.7199 -44.3445 -1138.2 ENERGY: 1109400 6431.1225 12309.6294 5008.6540 262.7094 -113165.0557 1127.2697 1.4813 0.0000 35057.2699 -52966.9194 307.1500 -88024.1894 -52784.2693 308.7936 -11953.4427 210.8213 454909.6151 -7.5580 -7.9885 SMD 1109500 -11.5049 -11.3638 1.50195 0 0 -501.565 PRESSURE: 1109500 -11426.3 -89.7588 275.021 -89.7588 -11714.5 265.603 271.619 286.121 -13564.8 GPRESSURE: 1109500 604.63 66.5876 330.867 -96.6562 242.565 19.3311 205.54 87.1478 -1340.67 PRESSAVG: 1109500 761.917 -33.3219 13.0829 -33.3219 461.958 131.399 14.5716 147.636 -1181.54 GPRESSAVG: 1109500 759.538 -34.5783 19.9596 -38.2181 464.657 130.991 1.28206 146.252 -1178.25 ENERGY: 1109500 6354.4990 12396.9495 5067.6352 232.5411 -113249.6620 1041.4780 1.1625 0.0000 35244.9765 -52910.4202 308.7946 -88155.3966 -52723.3447 309.7485 -12235.1979 -164.4919 454843.8446 14.1125 15.3137 SMD 1109600 -11.3256 -11.0669 1.82662 0 0 -524.193 PRESSURE: 1109600 -11362.9 -176.382 -198.106 -176.382 -11751 159.347 -188.275 174.348 -13445.8 GPRESSURE: 1109600 941.954 -68.2695 -266.91 -80.0722 610.687 26.5811 -179.15 -45.5313 -1128.21 PRESSAVG: 1109600 630.823 35.5524 -7.90865 35.5524 383.433 42.8554 -2.64463 62.3816 -1062.57 GPRESSAVG: 1109600 630.465 36.0069 -10.9213 49.6724 383.994 41.6119 1.84392 66.0769 -1059.85 ENERGY: 1109600 6311.3880 12295.2487 5038.7491 246.3667 -113411.0937 1206.8618 0.7691 0.0000 35454.1189 -52857.5913 310.6269 -88311.7102 -52667.3105 310.0655 -12186.5801 141.4759 455766.4271 -16.1057 -15.1307 SMD 1109700 -10.9976 -11.2239 1.67793 0 0 -513.931 PRESSURE: 1109700 -11464.8 -271.493 490.914 -271.493 -11754.2 225.521 499.989 225.911 -12689.4 GPRESSURE: 1109700 907.915 -101.271 227.548 -31.1092 808.673 222.592 229.421 57.5652 -517.34 PRESSAVG: 1109700 587.717 -98.3907 22.2924 -98.3907 451.845 38.0157 35.2496 40.9259 -1040.17 GPRESSAVG: 1109700 585.994 -92.4894 17.0885 -109.505 449.587 42.4292 44.4732 31.6791 -1046.04 ENERGY: 1109700 6403.0087 12260.5417 5092.7259 241.0973 -113310.5179 1297.3902 0.1922 0.0000 35247.9173 -52767.6446 308.8203 -88015.5619 -52588.2132 310.0933 -11969.4402 399.7492 454537.7339 -0.2014 -3.4850 SMD 1109800 -11.3908 -11.2243 1.45732 0 0 -498.673 PRESSURE: 1109800 -11638 -163.131 351.86 -163.131 -11926.6 -259.626 363.71 -261.406 -13131.2 GPRESSURE: 1109800 759.569 -0.961057 289.132 -204.118 371.809 -296.724 137.344 -157.517 -1355.14 PRESSAVG: 1109800 634.448 11.3218 25.8324 11.3218 446.959 -56.7006 36.5808 -58.1133 -1086.61 GPRESSAVG: 1109800 632.163 11.8299 23.1837 9.13967 449.738 -57.7084 26.6778 -54.0816 -1084.1 ENERGY: 1109800 6362.2618 12160.8669 5011.8843 246.1105 -113378.5866 1238.0312 0.2767 0.0000 35530.7418 -52828.4135 311.2983 -88359.1553 -52643.2469 310.7385 -12231.9225 -74.5870 454990.3487 -1.7342 -0.7324 SMD 1109900 -11.0464 -11.1728 1.73204 0 0 -517.83 PRESSURE: 1109900 -11175.5 -530.176 223.598 -530.176 -11411.5 -333.18 244.266 -341.349 -12853.2 GPRESSURE: 1109900 920.245 -239.68 197.381 -368.105 830.103 -174.299 399.618 -202.616 -1069.42 PRESSAVG: 1109900 743.615 -186.384 133.967 -186.384 442.142 -100.728 150.426 -105.735 -1145.3 GPRESSAVG: 1109900 742.919 -200.296 137.53 -174.065 442.314 -94.6394 159.156 -107.542 -1144.7 ENERGY: 1109900 6287.6848 12313.1928 5086.6979 260.4052 -113094.8395 1332.9530 0.9285 0.0000 35072.9843 -52739.9929 307.2877 -87812.9773 -52551.9306 309.2924 -11813.3939 226.9746 456723.3750 13.4874 13.5094 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1110000 -11.3861 -11.275 1.50982 0 0 -502.46 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1110000 -11163.4 130.714 -5.14631 130.714 -12308.7 -297.863 9.24962 -308.401 -13294.3 GPRESSURE: 1110000 578.472 246.128 76.3333 67.4169 95.6828 -133.578 27.2985 -242.445 -1213.93 PRESSAVG: 1110000 755.807 -39.0855 13.0935 -39.0855 326.14 -110.931 33.441 -119.056 -1158.62 GPRESSAVG: 1110000 758.368 -30.8977 7.92277 -54.7316 330.824 -108.477 24.0871 -121.697 -1162.74 TIMING: 1110000 CPU: 25797.7, 0.0232707/step Wall: 25797.7, 0.0232707/step, 31.6094 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110000 6352.0523 12346.8233 5092.1341 263.1037 -113098.4358 1116.9490 1.1432 0.0000 35116.1285 -52810.1017 307.6657 -87926.2303 -52625.4995 308.9631 -12255.4565 -179.9262 457016.6945 -25.5572 -24.5173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1110000 WRITING COORDINATES TO DCD FILE AT STEP 1110000 WRITING COORDINATES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART VELOCITIES SMD 1110100 -11.4435 -11.3245 1.46043 0 0 -499.098 PRESSURE: 1110100 -11578.6 -313.855 -488.845 -313.855 -11750.1 -176.355 -474.36 -174.142 -12955.1 GPRESSURE: 1110100 351.672 -181.231 -284.36 -32.3792 862.223 41.1334 -175.412 -78.4023 -792.474 PRESSAVG: 1110100 619.538 -58.7709 -1.31099 -58.7709 389.063 -114.71 12.878 -119.676 -988.499 GPRESSAVG: 1110100 617.58 -58.3642 9.02197 -47.0216 389.989 -115.285 9.7789 -110.205 -974.811 ENERGY: 1110100 6530.7685 12172.2823 5075.1847 249.2397 -113221.4657 1269.1106 0.3410 0.0000 35165.7797 -52758.7591 308.1007 -87924.5389 -52578.6710 308.9358 -12094.6000 140.4738 456150.4643 6.7006 10.9192 SMD 1110200 -11.4433 -11.3611 1.65223 0 0 -512.493 PRESSURE: 1110200 -10983.2 -334.934 -573.245 -334.934 -12504.2 -189.766 -556.144 -178.92 -13476.8 GPRESSURE: 1110200 939.292 -49.0264 -238.88 -132.736 -171.553 -192.728 -103.72 -127.025 -1247.65 PRESSAVG: 1110200 688.425 -111.072 -28.1328 -111.072 358.064 -126.881 -11.6819 -121.776 -1043.2 GPRESSAVG: 1110200 689.193 -107.795 -28.1606 -111.25 355.669 -132.906 5.44106 -128.531 -1054.33 ENERGY: 1110200 6394.1190 12288.0434 5084.1571 227.9352 -113101.7462 1102.4602 0.6444 0.0000 35158.1001 -52846.2868 308.0334 -88004.3869 -52659.7700 309.1948 -12321.4023 -159.9706 456989.8299 1.0950 -3.1547 SMD 1110300 -11.5853 -11.3573 1.24308 0 0 -484.135 PRESSURE: 1110300 -11080.6 -265.745 -143.34 -265.745 -11936.7 -69.1501 -125.615 -65.6177 -13540.3 GPRESSURE: 1110300 929.415 -173.233 -91.0601 -37.2375 487.261 148.013 -136.544 148.263 -1241.77 PRESSAVG: 1110300 781.253 -58.7158 19.2334 -58.7158 401.45 -4.40946 34.2713 1.99441 -1167.07 GPRESSAVG: 1110300 779.246 -59.1987 15.4365 -66.3253 398.386 -2.81241 24.9937 5.09711 -1161.88 ENERGY: 1110300 6321.0297 12248.0800 5112.7541 254.8986 -113162.7181 1033.9348 0.5329 0.0000 35434.1660 -52757.3221 310.4521 -88191.4880 -52566.7590 309.0702 -12185.9011 58.3019 456937.2382 5.2123 5.2518 SMD 1110400 -11.4594 -11.614 1.49604 0 0 -501.78 PRESSURE: 1110400 -11350.9 -215.138 213.046 -215.138 -11984.3 -116.718 217.025 -117.074 -13149.7 GPRESSURE: 1110400 778.678 -201.977 95.9568 -17.2279 524.116 187.583 140.943 -99.057 -976.258 PRESSAVG: 1110400 731.197 -65.7074 -5.28154 -65.7074 393.437 5.60055 4.67151 9.97427 -1122.73 GPRESSAVG: 1110400 735.824 -76.875 -8.1801 -59.3227 401.971 7.45152 -5.42956 7.80968 -1125.58 ENERGY: 1110400 6437.7828 12171.4126 5057.1173 252.0675 -113268.6024 1235.4282 0.8387 0.0000 35346.9147 -52767.0407 309.6877 -88113.9554 -52584.4456 309.7464 -12161.6118 108.8451 456742.9863 0.6361 4.0703 SMD 1110500 -11.2985 -11.2697 1.27351 0 0 -486.388 PRESSURE: 1110500 -11920 112.262 399.942 112.262 -12133.5 271.915 413.858 268.689 -13402.3 GPRESSURE: 1110500 528.636 196.702 330.165 111.331 622.388 332.497 202.847 224.821 -1118.38 PRESSAVG: 1110500 780.498 15.723 85.002 15.723 371.141 22.4836 94.8719 14.7798 -1156.66 GPRESSAVG: 1110500 777.303 24.4261 81.0226 9.89164 361.776 18.5758 92.0977 8.99803 -1155.48 ENERGY: 1110500 6459.3002 12159.6942 5044.3988 255.6241 -113464.6629 1487.1378 0.5822 0.0000 35293.9116 -52764.0139 309.2233 -88057.9256 -52583.2828 309.8467 -12485.2792 10.8803 457497.0980 -1.6746 -5.4667 SMD 1110600 -11.5069 -11.2673 0.994373 0 0 -467.064 PRESSURE: 1110600 -12193.5 196.462 397.081 196.462 -12264.5 191.61 403.799 192.342 -13633.8 GPRESSURE: 1110600 220.626 44.7564 364.488 59.3047 132.589 215.932 294.66 67.3323 -1399.48 PRESSAVG: 1110600 746.135 -77.3259 52.1477 -77.3259 355.531 18.3038 63.7956 19.6954 -1120.21 GPRESSAVG: 1110600 739.865 -78.7756 59.1826 -76.6505 345.897 24.9307 77.6327 23.7939 -1121.37 ENERGY: 1110600 6422.1684 12243.5095 5035.9912 264.4234 -113048.5899 1098.1372 0.8564 0.0000 35172.6164 -52810.8875 308.1606 -87983.5038 -52626.9058 309.5681 -12697.2876 -348.7539 457309.4062 -6.1815 -11.8694 SMD 1110700 -11.2443 -11.0528 1.40528 0 0 -495.683 PRESSURE: 1110700 -10917.7 131.913 115.701 131.913 -11433 213.766 126.278 209.947 -13235.8 GPRESSURE: 1110700 691.032 141.44 32.5888 -47.404 692.556 195.694 -78.0743 34.8068 -1103.17 PRESSAVG: 1110700 787.867 15.2099 176.553 15.2099 515.53 27.21 186.621 23.3976 -1248.6 GPRESSAVG: 1110700 782.526 7.13699 175.849 16.8214 524.122 19.3676 178.417 28.638 -1250.34 ENERGY: 1110700 6369.7245 12128.2175 4993.8291 239.0652 -113447.1003 1409.4324 1.8235 0.0000 35384.8882 -52920.1199 310.0204 -88305.0081 -52728.6539 308.8419 -11862.1584 93.4723 455625.0925 18.2664 18.7681 SMD 1110800 -11.6119 -10.9763 1.53457 0 0 -504.735 PRESSURE: 1110800 -11315.6 164.848 553.663 164.848 -11430.4 188.914 565.84 181.37 -13276.7 GPRESSURE: 1110800 945.138 -7.15117 475.468 -0.528169 431.449 278.152 408.574 113.385 -1263.04 PRESSAVG: 1110800 647.573 57.1196 103.327 57.1196 505.428 -15.3798 116.879 -21.6846 -1259.61 GPRESSAVG: 1110800 661.045 57.4406 107.757 59.5084 497.305 -10.6956 118.429 -34.0312 -1258.78 ENERGY: 1110800 6382.9469 12152.5718 5046.2933 240.5890 -113305.1016 1252.6612 0.6817 0.0000 35323.5808 -52905.7770 309.4832 -88229.3578 -52722.6063 309.1561 -12007.5762 37.8492 455558.6054 -35.5350 -33.4755 SMD 1110900 -11.433 -10.9842 1.64708 0 0 -512.621 PRESSURE: 1110900 -11598.6 232.159 -224.359 232.159 -11576.1 -331.93 -218.017 -343.289 -13008 GPRESSURE: 1110900 966.085 126.797 -20.1694 111.071 482.687 -167.066 -216.576 -226.419 -703.935 PRESSAVG: 1110900 679.486 71.4149 -15.4706 71.4149 575.045 -3.46005 -4.92741 -11.2892 -1182.85 GPRESSAVG: 1110900 683.208 81.3163 -12.7729 71.983 582.417 1.18755 2.49576 -5.71629 -1185.92 ENERGY: 1110900 6343.9199 12234.5428 5045.0048 250.4794 -113366.1267 1360.7409 1.7347 0.0000 35300.5328 -52829.1715 309.2813 -88129.7043 -52643.5120 309.9191 -12060.9221 248.2792 455764.8118 23.8920 26.5687 SMD 1111000 -11.1587 -10.9625 1.573 0 0 -507.544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1111000 -11441.9 359.369 -399.883 359.369 -12125.4 -387.244 -386.465 -403.932 -13782.3 GPRESSURE: 1111000 451.489 226.004 -265.187 152.965 -60.6942 -292.354 -101.31 -286.876 -1657.02 PRESSAVG: 1111000 707.142 87.0583 -46.6552 87.0583 463.503 -4.77163 -36.4231 -17.3392 -1198.39 GPRESSAVG: 1111000 697.177 85.7347 -58.9498 67.2768 462.541 -1.13943 -31.5584 -19.3473 -1185.83 TIMING: 1111000 CPU: 25821, 0.0233699/step Wall: 25821, 0.0233699/step, 31.7376 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1111000 6449.0966 12237.0030 4982.4777 264.3856 -113129.6253 1112.7432 2.0045 0.0000 35275.5741 -52806.3406 309.0626 -88081.9146 -52623.6916 309.7996 -12449.8914 -422.0743 456500.7787 -9.2494 -8.7044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1111000 WRITING COORDINATES TO DCD FILE AT STEP 1111000 WRITING COORDINATES TO RESTART FILE AT STEP 1111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1111000 FINISHED WRITING RESTART VELOCITIES SMD 1111100 -10.9339 -11.1038 1.78374 0 0 -522.256 PRESSURE: 1111100 -11263.9 200.109 -320.748 200.109 -11292.1 200.929 -301.907 189.357 -13437.5 GPRESSURE: 1111100 1015.28 206.611 -248.193 207.533 609.968 -26.9662 -117.407 -79.2728 -1183.34 PRESSAVG: 1111100 756.204 90.4526 -146.836 90.4526 399.074 -26.0485 -135.017 -38.4701 -1144.01 GPRESSAVG: 1111100 765.318 90.4677 -146.795 107.798 405.446 -38.7162 -145.638 -34.7262 -1152.6 ENERGY: 1111100 6434.9191 12193.1316 4992.8581 264.7780 -113206.3153 1174.8533 2.1724 0.0000 35303.6392 -52839.9636 309.3085 -88143.6028 -52657.4157 309.3404 -11997.8486 147.3013 456023.2862 3.7560 6.0536 SMD 1111200 -11.4179 -10.9577 1.21508 0 0 -482.815 PRESSURE: 1111200 -11540.5 286.795 -56.6489 286.795 -12359.6 -145.388 -46.2543 -145.331 -13506.3 GPRESSURE: 1111200 821.472 281.45 73.7841 286.193 274.851 -213.432 -11.84 -284.652 -1253.37 PRESSAVG: 1111200 782.765 137.431 -43.287 137.431 411.868 -61.0397 -27.9518 -63.4184 -1204.21 GPRESSAVG: 1111200 780.532 141.441 -48.8609 136.853 407.875 -52.0452 -26.2958 -71.9011 -1200.2 ENERGY: 1111200 6400.6082 12178.9158 5100.2022 266.6267 -113387.7857 1316.8330 0.9590 0.0000 35348.3930 -52775.2477 309.7006 -88123.6407 -52588.2152 309.3750 -12468.7885 -52.3476 456760.9881 -3.1934 -3.9297 SMD 1111300 -11.2677 -10.5488 1.21143 0 0 -482.631 PRESSURE: 1111300 -11785.2 134.449 -207.595 134.449 -11825.2 23.4089 -187.646 33.5228 -13165.4 GPRESSURE: 1111300 394.453 132.507 -206.245 47.2053 291.881 -134.603 34.3666 195.338 -1114.77 PRESSAVG: 1111300 756.61 69.5326 -38.655 69.5326 311.08 -42.6179 -25.7976 -36.6964 -1102.17 GPRESSAVG: 1111300 745.231 64.4838 -28.2544 60.0234 317.643 -49.9252 -23.4121 -30.3678 -1106.45 ENERGY: 1111300 6414.8309 12348.5985 5043.5582 248.8644 -113407.0710 1272.4696 1.8479 0.0000 35192.8333 -52884.0682 308.3377 -88076.9015 -52697.2509 310.1429 -12258.6205 -142.8134 456892.5617 -11.4919 -14.5250 SMD 1111400 -11.2382 -10.8251 1.05822 0 0 -472.056 PRESSURE: 1111400 -11557.7 280.521 60.72 280.521 -11880.7 -284.487 84.2908 -263.323 -12837.6 GPRESSURE: 1111400 464.322 400.053 -140.812 286.71 154.315 -113.895 62.9264 -120.304 -927.296 PRESSAVG: 1111400 797.855 16.8911 35.6905 16.8911 313.042 -75.7218 59.887 -56.4218 -1126.53 GPRESSAVG: 1111400 800.506 27.4769 33.3441 26.2809 312.976 -72.0174 60.6107 -45.0304 -1133.09 ENERGY: 1111400 6353.8798 12095.7817 5092.7592 244.9053 -113106.4016 1138.4001 1.9380 0.0000 35345.8722 -52832.8655 309.6785 -88178.7376 -52643.9777 309.7249 -12092.0002 -102.8862 457139.0511 -5.2096 -6.5361 SMD 1111500 -11.1678 -10.4697 1.28147 0 0 -487.637 PRESSURE: 1111500 -11698.5 -25.3745 -71.1904 -25.3745 -11881.3 120.437 -57.9326 131.556 -12577.9 GPRESSURE: 1111500 405.424 -26.1027 55.7272 -106.946 262.373 76.7131 -47.4032 111.086 -922.742 PRESSAVG: 1111500 573.934 27.0729 -50.7482 27.0729 379.858 -66.2692 -31.6366 -51.4599 -1039.8 GPRESSAVG: 1111500 587.586 12.6413 -56.6312 27.8663 372.44 -63.4283 -32.7639 -50.0339 -1029.94 ENERGY: 1111500 6379.1785 12141.4024 5067.0057 255.5601 -113389.6862 1294.1091 1.3151 0.0000 35391.2423 -52859.8730 310.0761 -88251.1153 -52671.3758 309.6652 -12052.5432 -84.9817 456093.3028 -28.6705 -23.3045 SMD 1111600 -11.3748 -11.2465 1.27828 0 0 -487.484 PRESSURE: 1111600 -11358.8 -196.417 -283.758 -196.417 -11831.1 -99.8108 -281.811 -86.0604 -12956.7 GPRESSURE: 1111600 632.694 -178.63 -181.223 -181.03 564.891 -83.5845 -212.529 -260.684 -958.944 PRESSAVG: 1111600 608.85 15.653 136.684 15.653 392.313 84.5581 143.569 97.9946 -944.559 GPRESSAVG: 1111600 610.938 20.0185 128.605 22.8401 392.588 78.2883 144.874 81.7709 -947.17 ENERGY: 1111600 6387.8380 12283.1771 5044.1231 236.1140 -113159.9371 1029.8134 1.4141 0.0000 35267.2765 -52910.1808 308.9899 -88177.4573 -52723.4267 310.2747 -12048.8607 79.5470 456231.7793 18.8677 18.7852 SMD 1111700 -11.2695 -11.2256 1.37929 0 0 -494.572 PRESSURE: 1111700 -11715.4 -57.8402 -199.102 -57.8402 -12294.5 -79.2532 -201.295 -71.9959 -13260.9 GPRESSURE: 1111700 562.478 -0.200168 -154.459 -20.7624 -69.7713 55.5057 -192.717 10.917 -1249.51 PRESSAVG: 1111700 727.702 -6.08247 -27.4916 -6.08247 322.877 -51.3206 -24.828 -44.4329 -1022.11 GPRESSAVG: 1111700 715.944 -4.47511 -15.0929 -7.07749 328.738 -58.2949 -21.8328 -37.0074 -1016.31 ENERGY: 1111700 6362.1887 12237.7418 5063.6296 249.4585 -112771.8064 746.6512 0.6746 0.0000 35282.4725 -52828.9894 309.1231 -88111.4620 -52641.0088 309.3619 -12423.6270 -252.2691 456485.0909 9.4893 9.4557 SMD 1111800 -11.1222 -11.2054 1.69191 0 0 -516.361 PRESSURE: 1111800 -11084.1 -333.479 100.011 -333.479 -11661.6 224.46 118.158 233.162 -13659.9 GPRESSURE: 1111800 1002.58 -360.198 85.1925 -182.631 515.818 263.636 189.62 193.752 -1281.72 PRESSAVG: 1111800 718.389 32.9133 42.1136 32.9133 292.578 62.5346 55.3091 71.936 -1091.57 GPRESSAVG: 1111800 725.314 31.4348 40.8306 26.8508 285.333 78.1191 51.8813 66.1565 -1099.24 ENERGY: 1111800 6431.8335 12214.8867 5005.0570 253.7305 -113264.3654 1209.1618 1.0501 0.0000 35358.0823 -52790.5634 309.7855 -88148.6457 -52607.5617 309.3282 -12135.1839 78.8928 456193.6950 -26.8662 -29.5323 SMD 1111900 -11.374 -10.9234 1.46349 0 0 -500.561 PRESSURE: 1111900 -11569.9 -191.323 -140.647 -191.323 -11586.6 117.517 -127.599 125.882 -13401.6 GPRESSURE: 1111900 536.553 -46.7027 -67.9813 18.7757 573.675 120.346 -84.516 87.7059 -1377.61 PRESSAVG: 1111900 811.021 -82.7456 18.0949 -82.7456 362.136 34.2235 32.693 43.9502 -1160.82 GPRESSAVG: 1111900 799.759 -81.3755 16.261 -79.9835 363.493 20.6852 32.4053 47.7387 -1154.33 ENERGY: 1111900 6475.1051 12235.1392 5039.9527 239.2617 -113384.7322 1248.1117 0.9111 0.0000 35295.9381 -52850.3125 309.2411 -88146.2507 -52670.0417 310.1244 -12186.0304 -89.1273 457150.5015 4.1136 2.9751 SMD 1112000 -11.3507 -11.3006 1.41606 0 0 -497.335 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1112000 -11374.9 -228.465 -22.2055 -228.465 -11996.3 116.722 -19.3401 128.842 -13380.1 GPRESSURE: 1112000 764.838 -143.064 -32.2985 -78.117 541.654 184.996 -5.63259 -118.414 -1129.8 PRESSAVG: 1112000 780.621 48.1445 29.1693 48.1445 384.643 -42.5713 39.1677 -31.666 -1217.96 GPRESSAVG: 1112000 788.969 48.064 30.413 49.4178 387.641 -30.1024 42.6608 -31.5186 -1221.42 TIMING: 1112000 CPU: 25844.4, 0.0233769/step Wall: 25844.4, 0.0233769/step, 31.7407 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1112000 6453.2850 12286.8368 5028.5779 225.3646 -113599.3650 1422.1980 1.7264 0.0000 35370.3710 -52811.0053 309.8932 -88181.3763 -52619.6367 310.3471 -12250.4164 58.8976 456202.5908 -17.5655 -14.9384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1112000 WRITING COORDINATES TO DCD FILE AT STEP 1112000 WRITING COORDINATES TO RESTART FILE AT STEP 1112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1112000 FINISHED WRITING RESTART VELOCITIES SMD 1112100 -11.3047 -11.1755 1.52466 0 0 -504.95 PRESSURE: 1112100 -11277.8 243.849 40.4988 243.849 -11470.9 -24.1223 44.4665 -12.4807 -12916.3 GPRESSURE: 1112100 926.045 96.4067 100.26 169.352 811.714 -16.3682 68.7881 -136.723 -966.085 PRESSAVG: 1112100 788.264 73.6703 57.5551 73.6703 304.95 66.9984 64.2561 78.9777 -1076.96 GPRESSAVG: 1112100 791.213 68.818 63.7858 69.9296 297.977 63.0046 55.0052 77.1963 -1076.58 ENERGY: 1112100 6373.5741 12186.5916 5059.8789 264.6459 -113350.3349 1281.6378 1.5212 0.0000 35310.8884 -52871.5969 309.3720 -88182.4853 -52682.2925 309.1846 -11888.3210 257.2247 456795.9364 5.4183 4.2038 SMD 1112200 -11.2054 -11.2759 1.36953 0 0 -494.241 PRESSURE: 1112200 -11454.8 363.946 33.5366 363.946 -11993.8 -18.7838 35.8405 -13.0577 -12950 GPRESSURE: 1112200 682.604 149.619 -71.2238 252.793 215.97 -142.13 -3.44595 229.767 -999.259 PRESSAVG: 1112200 749.588 100.255 -38.9516 100.255 320.479 50.0411 -34.4146 57.7716 -1098.74 GPRESSAVG: 1112200 745.382 100.19 -47.0911 95.8732 327.244 38.2752 -28.2846 60.4671 -1099.12 ENERGY: 1112200 6473.6315 12199.2372 4999.9636 241.9503 -113324.9549 1258.4989 1.2444 0.0000 35264.9278 -52885.5012 308.9694 -88150.4290 -52701.9924 310.2395 -12132.8636 -33.5615 456876.8477 -9.5589 -8.8301 LDB: ============= START OF LOAD BALANCING ============== 25893.5 LDB: ============== END OF LOAD BALANCING =============== 25893.5 SMD 1112300 -11.4027 -11.2959 1.14063 0 0 -478.407 PRESSURE: 1112300 -11639.2 -238.472 20.1872 -238.472 -12367.8 3.97183 31.31 11.5981 -12819.8 GPRESSURE: 1112300 291.108 -366.867 -3.66738 -317.507 485.917 -27.2466 145.351 21.9571 -997.113 PRESSAVG: 1112300 658.411 14.7086 1.04387 14.7086 430.497 -43.6684 8.21042 -40.6397 -1104.56 GPRESSAVG: 1112300 659.879 14.9918 -1.74021 22.5521 427.776 -31.666 5.77158 -36.3701 -1105.7 ENERGY: 1112300 6478.7457 12226.1189 5057.9892 245.7990 -113375.5077 1068.7692 2.1187 0.0000 35312.6681 -52983.2991 309.3876 -88295.9672 -52798.4915 309.5894 -12275.5976 -73.3627 456999.6540 -5.2169 -6.0142 LDB: ============= START OF LOAD BALANCING ============== 25895.9 LDB: TIME 25895.9 LOAD: AVG 1.54707 MAX 1.59306 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26366 LDB: TIME 25895.9 LOAD: AVG 1.54707 MAX 1.59306 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26366 LDB: ============== END OF LOAD BALANCING =============== 25895.9 SMD 1112400 -11.6529 -11.2006 1.08617 0 0 -474.693 PRESSURE: 1112400 -12063.6 293.446 -156.827 293.446 -11984.1 148.465 -144.785 151.298 -13486 GPRESSURE: 1112400 234.604 215.786 64.8843 88.4378 579.378 -14.7528 -40.3359 133.999 -1398.07 PRESSAVG: 1112400 696.834 -12.3696 -1.25735 -12.3696 413.236 46.221 8.53708 49.9021 -1033.9 GPRESSAVG: 1112400 706.894 -5.63452 8.35991 -9.09395 410.674 43.9266 3.66795 40.292 -1035.79 ENERGY: 1112400 6444.5449 12241.1331 4999.8369 227.7442 -113333.7178 1115.7269 1.0129 0.0000 35277.1443 -53026.5744 309.0764 -88303.7188 -52833.7500 309.6540 -12511.2098 -194.6967 455706.2845 25.3888 27.2585 SMD 1112500 -11.7515 -11.1057 1.32418 0 0 -491.298 PRESSURE: 1112500 -11791.7 271.304 344.726 271.304 -11509.3 -90.6934 351.317 -79.8815 -13315.9 GPRESSURE: 1112500 685.358 66.7328 240.893 69.0725 729.191 -71.3459 231.297 -172.894 -1140.11 PRESSAVG: 1112500 736.134 -8.76929 -0.244778 -8.76929 475.071 33.3735 11.2405 40.3207 -1217.98 GPRESSAVG: 1112500 726.76 -10.4529 -2.95466 -11.8059 474.492 32.4878 19.3272 38.7133 -1217.07 ENERGY: 1112500 6327.2688 12217.8850 5014.4430 263.6370 -113585.1465 1264.0375 0.5524 0.0000 35570.3008 -52927.0220 311.6449 -88497.3228 -52736.7638 309.9108 -12205.6346 91.4790 455207.7730 -2.2573 -5.2724 SMD 1112600 -11.5502 -11.407 1.09781 0 0 -475.64 PRESSURE: 1112600 -11335.4 178.499 -65.4015 178.499 -11578.4 -167.019 -59.9495 -156.03 -13181.5 GPRESSURE: 1112600 611.481 143.913 -32.3879 198.245 796.786 38.0786 -113.718 -28.2621 -1167.38 PRESSAVG: 1112600 672.274 -40.8861 -6.55068 -40.8861 494.468 -44.6 -2.07122 -36.3406 -1163.26 GPRESSAVG: 1112600 664.823 -45.19 -11.301 -36.972 498.429 -46.2328 2.32292 -29.0812 -1161.77 ENERGY: 1112600 6382.5526 12099.5787 4995.4330 252.4987 -113385.8927 1355.2608 0.2426 0.0000 35390.7646 -52909.5617 310.0719 -88300.3263 -52724.4498 309.9787 -12031.7922 80.2973 456336.8901 1.1616 0.4935 SMD 1112700 -11.5137 -11.5977 1.59273 0 0 -510.096 PRESSURE: 1112700 -11929.2 306.862 -36.018 306.862 -11535.5 115.793 -22.6801 122.273 -13164.6 GPRESSURE: 1112700 376.86 267.54 91.6639 210.558 393.004 -28.6947 108.126 -53.4464 -1090.15 PRESSAVG: 1112700 703.141 60.017 -68.822 60.017 433.698 58.7621 -59.6589 72.1447 -1196.24 GPRESSAVG: 1112700 706.889 53.6328 -63.1083 60.8723 434.56 68.1146 -56.6428 73.936 -1189.52 ENERGY: 1112700 6451.1744 12172.1216 5021.4679 261.9234 -113238.8970 1221.6301 0.2538 0.0000 35116.2868 -52994.0390 307.6671 -88110.3259 -52811.0608 309.9984 -12209.7643 -106.7631 456126.1917 -19.7991 -16.0237 SMD 1112800 -11.6364 -11.6557 1.2368 0 0 -485.436 PRESSURE: 1112800 -11711.4 128.951 -39.2542 128.951 -11902.7 139.639 -35.2574 140.556 -13555.8 GPRESSURE: 1112800 417.947 68.3585 -5.88517 172.123 242.905 133.788 66.6174 212.795 -1561.08 PRESSAVG: 1112800 711.829 5.98017 -11.7489 5.98017 440.658 44.1466 -2.17119 46.0376 -1019.15 GPRESSAVG: 1112800 718.68 19.1808 -8.2313 -1.25246 436.018 31.7432 -18.591 53.4259 -1021.51 ENERGY: 1112800 6355.3408 12211.1020 4998.5055 258.1278 -113083.6520 1021.1860 1.1525 0.0000 35219.6563 -53018.5812 308.5727 -88238.2375 -52829.1803 309.3756 -12389.9687 -300.0769 455687.9599 44.4468 44.3958 SMD 1112900 -11.9224 -11.6111 1.75741 0 0 -521.677 PRESSURE: 1112900 -11855.8 -156.224 -186.943 -156.224 -12128.5 -25.427 -182.553 -23.4099 -13319.3 GPRESSURE: 1112900 474.427 -28.7714 -167.688 -118.984 48.9223 89.5157 -72.2793 -73.2891 -1199.56 PRESSAVG: 1112900 689.398 16.4312 28.8261 16.4312 403.867 39.5471 26.0646 38.0739 -1112.53 GPRESSAVG: 1112900 686.632 10.4622 22.9204 6.92732 403.26 46.6078 23.7906 27.8604 -1112.12 ENERGY: 1112900 6356.0851 12224.4146 4974.9842 247.8788 -113162.3558 1020.7193 1.4996 0.0000 35350.2550 -52986.5194 309.7169 -88336.7743 -52804.0810 309.3513 -12434.5073 -225.4023 456045.6085 -6.4202 -7.4080 SMD 1113000 -11.3885 -11.398 1.21441 0 0 -484.019 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1113000 -11617.4 -397.194 -173.635 -397.194 -11381.2 -25.5319 -169.135 -22.0371 -13049.9 GPRESSURE: 1113000 531.229 -178.248 -102.292 -307.454 869.295 -154.09 2.05405 173.808 -907.928 PRESSAVG: 1113000 572.578 -28.2197 -0.733182 -28.2197 342.513 1.6272 1.99562 4.66186 -997.232 GPRESSAVG: 1113000 571.119 -13.5907 -6.58054 -21.4195 351.207 1.83477 12.5387 4.513 -998.459 TIMING: 1113000 CPU: 25867.9, 0.0234538/step Wall: 25867.9, 0.0234538/step, 31.8386 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1113000 6342.6022 12284.9668 5045.5416 256.0367 -113431.7246 1282.6487 1.1427 0.0000 35174.4051 -53044.3807 308.1763 -88218.7858 -52856.2320 309.1716 -12016.1508 164.1986 456079.9528 -27.3802 -25.3779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1113000 WRITING COORDINATES TO DCD FILE AT STEP 1113000 WRITING COORDINATES TO RESTART FILE AT STEP 1113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1113000 FINISHED WRITING RESTART VELOCITIES SMD 1113100 -11.3398 -11.146 1.23543 0 0 -485.549 PRESSURE: 1113100 -11837.5 -1.34614 61.7872 -1.34614 -12358.5 -484.96 59.2458 -473.52 -13462.5 GPRESSURE: 1113100 566.092 84.2609 34.4671 103.235 9.92523 -369.525 131.043 -249.077 -1366.06 PRESSAVG: 1113100 620.874 -45.0967 85.4048 -45.0967 463.707 -73.4706 87.4337 -65.8488 -1122.07 GPRESSAVG: 1113100 623.769 -63.0293 91.3701 -37.5777 461.281 -75.1144 77.9163 -62.9908 -1126.71 ENERGY: 1113100 6351.3934 12288.5575 4986.0827 268.6293 -113505.0640 1251.5622 0.8800 0.0000 35359.4997 -52998.4592 309.7979 -88357.9588 -52809.6454 309.3817 -12552.8629 -263.3461 455999.9935 -12.4949 -13.8881 SMD 1113200 -11.425 -11.075 1.16235 0 0 -480.541 PRESSURE: 1113200 -11267 -118.815 85.7251 -118.815 -11555.6 -411.56 91.7394 -402.77 -12763.9 GPRESSURE: 1113200 1070.97 -24.1699 -27.8002 11.4483 1028.49 -155.56 -27.9749 -181.142 -673.151 PRESSAVG: 1113200 627.222 -47.1831 -2.19266 -47.1831 371.421 -12.7097 2.62288 -5.45574 -1009.51 GPRESSAVG: 1113200 624.799 -55.0264 -6.95931 -46.0714 372.369 4.66918 6.06612 -16.169 -1005.71 ENERGY: 1113200 6318.9097 12333.0497 4971.7848 256.7215 -113775.3747 1579.7997 1.2264 0.0000 35248.0205 -53065.8625 308.8212 -88313.8830 -52878.0505 309.7858 -11862.1702 475.4340 455572.5162 -3.6232 -2.8483 SMD 1113300 -10.743 -11.0938 1.53641 0 0 -506.6 PRESSURE: 1113300 -11988.3 -268.199 -123.301 -268.199 -13193.1 -52.831 -110.823 -55.3249 -13644.9 GPRESSURE: 1113300 304.503 -285.058 -186.818 -317.205 -402.875 -18.0652 -88.5139 136.1 -1572.44 PRESSAVG: 1113300 715.833 -164.252 31.9811 -164.252 352.805 -116.46 35.7946 -107.359 -1001.25 GPRESSAVG: 1113300 715.787 -151.86 36.289 -171.897 354.592 -134.703 42.9966 -96.8644 -1001.99 ENERGY: 1113300 6358.8530 12314.0425 4983.5538 239.6176 -113386.2600 974.4357 0.9143 0.0000 35473.7229 -53041.1203 310.7987 -88514.8432 -52859.7496 310.0666 -12942.0785 -556.9358 456444.6244 22.4626 22.7948 SMD 1113400 -11.5879 -10.9219 1.37182 0 0 -495.234 PRESSURE: 1113400 -11511.4 -129.606 309.424 -129.606 -12291.7 73.1331 301.724 82.4115 -13445.7 GPRESSURE: 1113400 878.058 -176.984 164.441 -105.3 328.731 247.425 29.2579 205.121 -861.936 PRESSAVG: 1113400 884.292 -131.371 70.3229 -131.371 305.647 -48.6406 74.2973 -44.8259 -1205.16 GPRESSAVG: 1113400 880.957 -135.403 65.8464 -126.583 307.585 -44.0786 67.2322 -48.255 -1200.32 ENERGY: 1113400 6315.2511 12309.7772 5030.5304 243.7170 -113538.1617 1322.6232 0.9279 0.0000 35224.6121 -53090.7229 308.6161 -88315.3349 -52907.7955 309.1190 -12416.2525 114.9509 454599.4249 -5.0744 -3.9260 SMD 1113500 -11.9017 -10.9714 1.30285 0 0 -490.511 PRESSURE: 1113500 -11946.2 -78.3928 434.612 -78.3928 -12325.6 -285.073 428.727 -288.777 -13091.3 GPRESSURE: 1113500 746.183 -18.8672 466.717 101.703 385.711 28.9567 406.707 -36.973 -696.893 PRESSAVG: 1113500 714.932 -91.9098 253.187 -91.9098 375.863 -43.425 247.545 -38.7626 -1059.73 GPRESSAVG: 1113500 726.909 -93.4456 263.298 -98.0774 363.26 -30.7525 240.714 -33.752 -1067.96 ENERGY: 1113500 6424.1428 12309.1825 5056.0335 252.8589 -113356.5559 1115.3341 1.9967 0.0000 35014.4030 -53182.6043 306.7744 -88197.0073 -52997.9417 308.8014 -12454.3600 145.0005 453941.4769 10.3539 7.4045 SMD 1113600 -11.4168 -11.0867 1.49172 0 0 -503.704 PRESSURE: 1113600 -11830.4 -295.421 -119.724 -295.421 -12338.9 83.3084 -132.262 78.3296 -13217.7 GPRESSURE: 1113600 788.855 -174.952 103.996 -228.687 189.56 3.14281 -16.1659 27.4786 -1069.51 PRESSAVG: 1113600 808.689 -140.232 122.323 -140.232 285.116 -82.9434 115.007 -84.4171 -1029.21 GPRESSAVG: 1113600 797.089 -131.115 124.485 -140.54 289.713 -97.3717 121.17 -86.9751 -1034.25 ENERGY: 1113600 6426.3555 12294.2780 5001.3784 253.5119 -113414.6912 1214.2247 2.5552 0.0000 35016.7734 -53205.6141 306.7952 -88222.3876 -53020.5729 307.9035 -12462.3524 -30.3658 453826.9721 21.5318 17.5168 SMD 1113700 -11.4699 -11.243 1.39209 0 0 -496.85 PRESSURE: 1113700 -11669.1 89.0882 298.718 89.0882 -11545.5 228.432 291.65 218.989 -13305.5 GPRESSURE: 1113700 793.968 -200.686 139.706 -98.0539 726.143 195.89 253.159 106.178 -1160.74 PRESSAVG: 1113700 719.149 -33.3174 112.321 -33.3174 407.612 46.9948 102.809 38.9468 -1127.24 GPRESSAVG: 1113700 720.547 -25.699 102.532 -30.7188 404.414 45.0076 99.254 32.1046 -1126.48 ENERGY: 1113700 6305.2733 12244.3288 5081.8007 245.8288 -113428.8434 1153.3776 1.4517 0.0000 35198.1599 -53198.6226 308.3844 -88396.7825 -53009.9032 308.6108 -12173.3425 119.7888 455251.0358 -0.1598 -0.5059 SMD 1113800 -11.4205 -11.3757 1.70808 0 0 -518.875 PRESSURE: 1113800 -11291.8 128.838 32.1432 128.838 -10788.2 -535.494 22.0599 -542.788 -12857.6 GPRESSURE: 1113800 835.806 -64.3302 -99.8601 -62.2724 996.487 -274.169 -63.3963 -417.89 -853.595 PRESSAVG: 1113800 701.249 -69.2225 104.566 -69.2225 410.801 -56.424 94.2722 -66.1351 -1061.13 GPRESSAVG: 1113800 698.045 -85.1433 100.292 -67.6425 404.24 -59.2118 88.4473 -57.4099 -1060.66 ENERGY: 1113800 6277.8460 12183.8210 5065.4926 261.7665 -113685.0568 1396.6677 1.1192 0.0000 35243.5026 -53254.8413 308.7817 -88498.3438 -53068.0539 308.8330 -11645.8689 326.2329 453991.8437 16.9725 13.8752 SMD 1113900 -11.2552 -11.3659 1.92809 0 0 -534.23 PRESSURE: 1113900 -11382.5 149.558 172.965 149.558 -11252.7 -333.693 162.883 -332.023 -13350.4 GPRESSURE: 1113900 612.531 -51.0373 92.4887 -12.7649 399.495 -183.061 148.65 -145.518 -1250.87 PRESSAVG: 1113900 730.997 16.5338 40.2741 16.5338 423.879 -123.197 33.6766 -125.829 -1227.82 GPRESSAVG: 1113900 735.223 29.1236 40.9254 12.3979 428.973 -112.272 38.9356 -126.245 -1219.36 ENERGY: 1113900 6402.8410 12239.2234 5043.1808 255.6255 -113525.6997 1251.2964 1.2932 0.0000 35066.1560 -53266.0835 307.2279 -88332.2395 -53080.6851 308.8062 -11995.2276 -79.6160 454403.2957 -24.3160 -18.3894 SMD 1114000 -11.3604 -11.1389 1.67034 0 0 -516.392 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1114000 -11006.2 -117.927 263.098 -117.927 -10733.3 -172.057 249.801 -168.972 -13271.1 GPRESSURE: 1114000 1182.98 -9.82505 122.644 -165.778 1181.59 -205.181 55.0457 -113.031 -895.122 PRESSAVG: 1114000 610.056 3.07319 4.70409 3.07319 544.439 -124.248 -5.86862 -121.158 -1178.34 GPRESSAVG: 1114000 610.454 -1.61495 20.262 11.2144 547.903 -121.936 0.394104 -133.277 -1173.3 TIMING: 1114000 CPU: 25891.1, 0.0232831/step Wall: 25891.1, 0.0232831/step, 31.6003 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1114000 6320.6217 12277.0468 5106.6997 247.1753 -113619.0511 1353.7278 1.3916 0.0000 35087.9150 -53224.4733 307.4185 -88312.3883 -53042.2670 308.4189 -11670.1710 489.8155 454308.7755 -7.9486 -4.9807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1114000 WRITING COORDINATES TO DCD FILE AT STEP 1114000 WRITING COORDINATES TO RESTART FILE AT STEP 1114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1114000 FINISHED WRITING RESTART VELOCITIES SMD 1114100 -11.386 -11.1742 1.64741 0 0 -514.868 PRESSURE: 1114100 -12254.1 -61.5694 481.715 -61.5694 -11962.8 70.6406 470.633 82.3184 -14347.2 GPRESSURE: 1114100 21.3036 -266.848 361.053 4.3809 199.268 21.3272 260.451 146.527 -1881.57 PRESSAVG: 1114100 674.405 5.63555 95.8331 5.63555 538.086 -28.9398 82.9798 -21.8487 -1235.04 GPRESSAVG: 1114100 673.12 2.40862 82.7422 11.3937 537.861 -25.3826 76.5401 -21.2376 -1237.43 ENERGY: 1114100 6463.6740 12284.7884 5050.0975 228.4442 -113644.3199 1159.7308 1.3089 0.0000 35276.3940 -53179.8822 309.0698 -88456.2762 -52995.7468 309.0928 -12854.6925 -553.6660 454491.2891 -7.5166 -8.8179 SMD 1114200 -11.1573 -10.9672 1.69032 0 0 -517.919 PRESSURE: 1114200 -11642.6 -502.3 -119.876 -502.3 -11640.8 39.7125 -136.522 49.7602 -13527.2 GPRESSURE: 1114200 615.755 -211.14 20.615 -321.276 630.921 61.4077 -29.7643 254.183 -1369.05 PRESSAVG: 1114200 713.097 -120.674 145.387 -120.674 574.592 -33.2824 131.424 -23.5874 -1278.1 GPRESSAVG: 1114200 718.996 -119.688 145.864 -130.004 571.703 -42.8919 140.295 -6.51873 -1281.97 ENERGY: 1114200 6496.4812 12259.2512 5076.1469 254.7171 -113642.8496 1299.1636 1.2897 0.0000 35103.0127 -53152.7872 307.5508 -88255.7999 -52974.6106 309.2748 -12270.1829 -40.7913 453704.3727 3.1959 2.9111 SMD 1114300 -11.4976 -11.3411 1.56486 0 0 -509.271 PRESSURE: 1114300 -11851.8 -248.713 -33.8052 -248.713 -11712.1 46.0417 -51.6458 46.326 -13335.9 GPRESSURE: 1114300 384.274 -180.605 32.8414 -281.396 424.682 -37.0162 159.82 160.051 -1451.74 PRESSAVG: 1114300 687.799 -94.0073 99.1101 -94.0073 515.049 -2.64419 82.3048 1.89484 -1121.5 GPRESSAVG: 1114300 686.402 -91.4893 105.519 -84.5333 524.176 1.34709 78.0637 -12.5187 -1119.05 ENERGY: 1114300 6404.1756 12203.3247 5104.5506 265.7311 -113394.9709 1058.8150 1.0756 0.0000 35256.5605 -53100.7377 308.8961 -88357.2982 -52910.0049 308.8955 -12299.9491 -214.2612 454870.1827 27.1170 30.5081 SMD 1114400 -11.2845 -11.4809 1.92042 0 0 -534.045 PRESSURE: 1114400 -10812.9 -127.103 -486.511 -127.103 -11610 -476.821 -500.657 -475.006 -12829.7 GPRESSURE: 1114400 1250.15 -40.6902 -16.4844 -80.0159 865.279 -285.049 1.10665 -322.23 -846.384 PRESSAVG: 1114400 680.701 -39.7662 130.188 -39.7662 376.632 -46.2511 117.873 -46.9663 -1133.91 GPRESSAVG: 1114400 677.77 -37.2228 133.822 -39.2866 375.374 -53.3862 111.558 -41.8606 -1133.61 ENERGY: 1114400 6314.9117 12259.7863 5039.7367 234.3643 -113462.8971 1214.2017 2.3820 0.0000 35141.9342 -53255.5802 307.8918 -88397.5144 -53073.2865 309.2705 -11750.8775 423.0141 454633.2950 -25.5255 -26.8215 SMD 1114500 -11.4699 -11.3929 1.2675 0 0 -488.75 PRESSURE: 1114500 -11475.9 -170.062 -84.5124 -170.062 -11412.8 -139.277 -97.0807 -141.278 -12806.6 GPRESSURE: 1114500 561.279 -111.391 -24.8774 -212.523 967.404 51.7987 -14.4927 0.354865 -846.57 PRESSAVG: 1114500 662.459 -4.8864 84.1064 -4.8864 461.249 -51.801 68.7498 -48.7583 -1115.61 GPRESSAVG: 1114500 661.229 -7.02552 79.9157 -25.8793 449.925 -46.2345 76.0783 -49.5566 -1109.72 ENERGY: 1114500 6367.5460 12150.6745 5078.6432 243.1290 -113110.8869 1088.9769 1.9148 0.0000 34869.3152 -53310.6874 305.5033 -88180.0026 -53130.4822 307.8255 -11898.4472 227.3710 455586.5374 2.6989 0.4777 SMD 1114600 -11.112 -11.5459 1.72085 0 0 -520.318 PRESSURE: 1114600 -12047 115.697 247.235 115.697 -11958.9 173.725 241.315 160.143 -13244.1 GPRESSURE: 1114600 290.387 89.3172 310.893 114.845 375.749 160.296 207.086 283.291 -1236.37 PRESSAVG: 1114600 602.438 -27.7111 122.024 -27.7111 444.291 -31.9837 108.317 -36.0925 -998.224 GPRESSAVG: 1114600 601.867 -28.2813 114.502 -14.002 453.948 -37.5781 106.585 -42.1881 -1015.28 ENERGY: 1114600 6336.6555 12209.8180 5009.3128 252.0183 -113352.9454 1139.8553 1.9617 0.0000 34990.0756 -53413.2482 306.5613 -88403.3238 -53222.0240 307.0589 -12416.6680 -190.0770 455502.4936 16.1682 13.5122 SMD 1114700 -11.4588 -11.6002 1.57356 0 0 -510.154 PRESSURE: 1114700 -11844.7 40.9462 218.384 40.9462 -12136.1 382.765 207.856 393.185 -13537 GPRESSURE: 1114700 723.532 -213.683 238.836 -153.84 487.912 282.241 304.44 439.764 -1230.81 PRESSAVG: 1114700 625.269 -10.1715 118.487 -10.1715 457.136 137.73 105.688 137.342 -1092.65 GPRESSAVG: 1114700 632.991 -15.2543 127.365 -22.9404 445.875 139.602 105.018 140.355 -1077.39 ENERGY: 1114700 6335.5691 12222.1426 4984.1041 247.8043 -113542.5524 1071.7195 1.6739 0.0000 35310.4964 -53369.0424 309.3686 -88679.5388 -53175.4659 307.9506 -12505.9374 -6.4551 454818.0205 -3.4150 0.4926 SMD 1114800 -11.2605 -11.3425 1.62921 0 0 -514.09 PRESSURE: 1114800 -11474.7 295.156 78.8218 295.156 -11237.1 187.451 70.1117 198.756 -12841.1 GPRESSURE: 1114800 1029.73 249.121 226.789 158.275 751.086 74.2123 165.485 73.0979 -909.661 PRESSAVG: 1114800 629.283 -41.0328 -2.64125 -41.0328 537.766 124.249 -9.69494 136.105 -1080.04 GPRESSAVG: 1114800 623.808 -39.6437 -9.16886 -34.0661 542.203 123.214 -3.4301 135.907 -1089.74 ENERGY: 1114800 6271.1689 12263.2228 5081.2799 249.8384 -113868.6508 1393.6085 1.7708 0.0000 35240.3297 -53367.4317 308.7539 -88607.7614 -53177.3155 308.7635 -11850.9575 290.3860 454611.8448 29.0041 25.4231 SMD 1114900 -11.4007 -11.2337 1.64975 0 0 -515.586 PRESSURE: 1114900 -11676.4 59.5538 -105.387 59.5538 -11517.1 470.851 -117.237 474.313 -13266.6 GPRESSURE: 1114900 564.91 103.281 -31.1181 33.336 632.814 254.574 178.147 217.933 -1152.98 PRESSAVG: 1114900 618.602 66.2691 89.2272 66.2691 502.726 57.3886 78.5337 65.6693 -1148.23 GPRESSAVG: 1114900 605.081 79.1815 95.6982 66.2547 503.407 53.1598 73.4126 66.6801 -1136.79 ENERGY: 1114900 6275.8914 12270.4013 5048.7470 251.6909 -113469.8904 1214.9290 1.4361 0.0000 35029.5006 -53377.2941 306.9067 -88406.7946 -53189.1950 307.8937 -12153.3434 14.9133 455489.2343 -8.9676 -9.4333 SMD 1115000 -11.7581 -11.0149 1.44846 0 0 -501.67 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1115000 -11646.4 457.249 -25.1253 457.249 -11675.6 247.258 -45.3473 252.456 -13243.7 GPRESSURE: 1115000 672.954 237.374 8.75958 192.178 568.834 154.832 34.0545 97.5799 -1173.72 PRESSAVG: 1115000 593.147 36.9363 -65.5995 36.9363 511.098 5.94131 -82.0063 9.3188 -1212.04 GPRESSAVG: 1115000 601.318 22.9286 -60.1337 37.5116 517.101 18.9397 -66.7179 3.98764 -1219.87 TIMING: 1115000 CPU: 25914.5, 0.0233244/step Wall: 25914.5, 0.0233244/step, 31.6499 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1115000 6317.1158 12281.9227 4983.9391 231.5684 -113395.5217 1129.9632 1.7274 0.0000 35049.2919 -53399.9933 307.0801 -88449.2851 -53219.3853 307.9382 -12188.5727 22.6896 456270.0158 -35.9312 -33.8178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1115000 WRITING COORDINATES TO DCD FILE AT STEP 1115000 WRITING COORDINATES TO RESTART FILE AT STEP 1115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1115000 FINISHED WRITING RESTART VELOCITIES SMD 1115100 -11.6294 -11.1127 1.63366 0 0 -514.607 PRESSURE: 1115100 -11944 -6.74712 510.564 -6.74712 -11880 112.024 487.798 114.293 -13814.7 GPRESSURE: 1115100 130.764 54.8277 404.516 -59.37 107.275 151.544 263.362 141.526 -1567.29 PRESSAVG: 1115100 706.694 25.2376 154.89 25.2376 521.089 -38.7753 128.691 -36.5559 -1146.49 GPRESSAVG: 1115100 702.749 30.4387 139.96 25.3112 521.26 -52.3791 113.068 -34.0239 -1145.63 ENERGY: 1115100 6378.3827 12167.7104 5066.0226 236.5111 -113255.3495 933.1402 1.5341 0.0000 35031.4418 -53440.6066 306.9237 -88472.0484 -53254.1138 307.5160 -12546.2421 -443.0852 455532.8331 27.0962 26.1253 SMD 1115200 -10.9934 -11.2416 1.73774 0 0 -521.908 PRESSURE: 1115200 -11820.1 40.0831 168.151 40.0831 -12196 -0.656957 150.797 9.18309 -13978.1 GPRESSURE: 1115200 373.075 197.794 -41.9037 212.327 -25.0833 25.4645 73.6067 19.7009 -1485.84 PRESSAVG: 1115200 608.194 60.1174 152.317 60.1174 469.189 68.4718 128.835 73.8516 -1151.54 GPRESSAVG: 1115200 616.572 63.4164 155.574 59.8591 466.573 65.405 129.985 80.4743 -1152.16 ENERGY: 1115200 6332.8768 12114.8524 5028.7350 259.1255 -113503.1488 1004.8474 2.6877 0.0000 35281.5815 -53478.4424 309.1153 -88760.0239 -53293.3447 307.7094 -12664.7321 -379.2842 455054.8598 -24.7193 -23.0059 SMD 1115300 -11.156 -10.8663 1.52235 0 0 -507.013 PRESSURE: 1115300 -11580.8 337.227 239.901 337.227 -11711.4 83.456 219.635 99.8967 -13024.9 GPRESSURE: 1115300 693.774 294.518 -20.5477 398.578 633.732 -89.8651 143.376 36.2773 -934.681 PRESSAVG: 1115300 595.625 98.9906 97.2475 98.9906 490.37 43.7761 78.405 60.6534 -1062.36 GPRESSAVG: 1115300 597.043 89.1809 101.456 98.2095 496.048 48.0586 76.8865 59.03 -1066.79 ENERGY: 1115300 6330.6376 12168.0097 5035.2356 241.9895 -113665.0340 1305.1561 1.7644 0.0000 35088.9307 -53493.3104 307.4274 -88582.2411 -53306.0246 307.2298 -12105.7000 130.9417 454241.6820 7.8766 8.7682 SMD 1115400 -10.9629 -10.9717 1.40078 0 0 -498.636 PRESSURE: 1115400 -11608 -196.129 88.0356 -196.129 -11639.7 273.738 62.5394 296.701 -13539.4 GPRESSURE: 1115400 519.523 -88.0854 67.1928 -219.831 518.054 53.8917 -148.275 25.4973 -1094.76 PRESSAVG: 1115400 607.782 62.8328 128.914 62.8328 448.468 20.1006 106.148 39.6193 -1136.2 GPRESSAVG: 1115400 603.307 67.4674 121.259 69.1075 445.951 17.3964 107.238 44.6947 -1133.74 ENERGY: 1115400 6378.8022 12213.5049 5038.2516 260.8875 -113563.2404 1072.7314 2.2525 0.0000 35084.8836 -53511.9268 307.3919 -88596.8104 -53326.2529 306.6270 -12262.3796 -19.0617 454461.2203 -26.6487 -28.1601 SMD 1115500 -11.0259 -11.2492 1.60663 0 0 -513.007 PRESSURE: 1115500 -11763.6 52.0046 180.688 52.0046 -12514.5 475.41 153.912 497.356 -13333.7 GPRESSURE: 1115500 401.541 44.9962 210.915 135.524 -8.3952 331.348 152.513 297.576 -937.127 PRESSAVG: 1115500 652.78 15.3826 72.5837 15.3826 388.9 36.8318 45.3426 58.6158 -990.651 GPRESSAVG: 1115500 652.775 10.3263 79.7171 11.047 386.732 42.3357 43.1893 55.5814 -990.988 ENERGY: 1115500 6418.3758 12198.5884 5005.8400 255.0705 -113542.3185 1154.7932 2.5533 0.0000 34947.4957 -53559.6018 306.1882 -88507.0974 -53377.6614 307.4693 -12537.2962 -181.3270 455038.4156 17.0098 16.1727 SMD 1115600 -11.2419 -11.2459 1.53792 0 0 -508.303 PRESSURE: 1115600 -11705.2 159.513 125.073 159.513 -12155.3 91.0121 94.721 109.169 -13532.7 GPRESSURE: 1115600 421.926 98.3002 -5.8474 144.399 -54.9487 95.2601 166.777 54.6468 -1575.66 PRESSAVG: 1115600 649.453 20.0133 127.836 20.0133 401.907 161.946 97.951 182.663 -1129.47 GPRESSAVG: 1115600 648.954 27.9446 130.263 20.4909 399.977 156.995 95.611 186.967 -1133.25 ENERGY: 1115600 6326.3456 12373.9992 4987.9394 242.5277 -113607.0542 1043.6672 2.7770 0.0000 35143.5845 -53486.2136 307.9062 -88629.7981 -53297.3779 307.6573 -12464.3770 -402.8939 454867.9435 -26.0379 -28.1050 SMD 1115700 -11.1878 -11.4479 1.45667 0 0 -502.727 PRESSURE: 1115700 -11456.2 67.6889 80.3379 67.6889 -11779.8 217.672 59.5847 238.027 -12701.8 GPRESSURE: 1115700 755.467 -160.38 116.308 -106.771 239.077 81.5844 29.4502 219.594 -757.129 PRESSAVG: 1115700 673.537 49.258 124.12 49.258 404.977 124.026 99.0281 142.298 -1065.78 GPRESSAVG: 1115700 670.003 52.2383 127.156 43.9395 398.632 126.72 100.977 142.354 -1064.2 ENERGY: 1115700 6352.3411 12173.0550 4991.5345 233.1975 -113328.2334 1072.2777 2.3807 0.0000 35119.5779 -53383.8689 307.6959 -88503.4469 -53188.3727 307.8589 -11979.2748 79.1384 455858.7746 4.2458 1.4795 SMD 1115800 -11.7601 -11.1211 1.63556 0 0 -515.226 PRESSURE: 1115800 -11779.2 231.562 -97.64 231.562 -11527.7 256.269 -120.635 277.636 -12915.8 GPRESSURE: 1115800 843.943 -78.3625 -125.395 346.749 507.155 188.27 -113.743 305.785 -1007.06 PRESSAVG: 1115800 681.652 54.1892 64.8183 54.1892 413.779 54.5941 45.3835 77.4113 -1134.86 GPRESSAVG: 1115800 686.022 47.9079 55.3636 62.5545 423.746 55.0094 53.1751 69.7655 -1133.67 ENERGY: 1115800 6355.9511 12302.1888 4962.8472 241.4248 -113528.9511 1161.6283 1.7654 0.0000 35210.5862 -53292.5594 308.4933 -88503.1456 -53109.4880 308.1404 -12074.2426 114.6795 455553.7992 -13.1430 -7.9680 SMD 1115900 -11.1227 -11.2024 1.2305 0 0 -487.152 PRESSURE: 1115900 -11543.6 -129.044 -341.699 -129.044 -11834 -195.848 -359.047 -179.011 -12602.4 GPRESSURE: 1115900 868.988 -91.6241 -289.641 -103.322 345.473 4.11854 -364.518 -35.4116 -936.389 PRESSAVG: 1115900 705.979 26.4602 103.975 26.4602 362.757 102.889 81.925 122.147 -1057.48 GPRESSAVG: 1115900 707.336 26.8223 97.0133 28.7307 364.615 104.162 75.2388 134.208 -1061.55 ENERGY: 1115900 6316.4825 12322.2689 4966.0421 253.9322 -113596.7997 1266.0196 1.1402 0.0000 35127.0782 -53343.8360 307.7616 -88470.9142 -53157.2653 308.5087 -11993.3405 92.6905 456332.4159 3.7523 3.4687 SMD 1116000 -11.1815 -11.0521 1.46593 0 0 -503.579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1116000 -11858.6 -143.671 -84.1868 -143.671 -12282.8 278.935 -101.128 292.426 -13373.6 GPRESSURE: 1116000 536.927 95.2205 -80.8762 -62.9387 179.426 74.1137 85.0643 212.99 -1358.66 PRESSAVG: 1116000 680.314 77.8548 4.62631 77.8548 414.436 65.8594 -10.0289 80.7104 -1005.99 GPRESSAVG: 1116000 666.883 77.949 16.8912 76.3982 413.132 67.4479 0.563609 69.8002 -996.885 TIMING: 1116000 CPU: 25937.8, 0.0232922/step Wall: 25937.8, 0.0232922/step, 31.5998 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1116000 6293.7912 12254.2056 5036.6418 248.7249 -113482.1792 1182.3264 0.9960 0.0000 35139.0420 -53326.4512 307.8664 -88465.4933 -53136.0975 307.7340 -12504.9679 -214.1014 456702.7050 29.5864 27.7100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1116000 WRITING COORDINATES TO DCD FILE AT STEP 1116000 WRITING COORDINATES TO RESTART FILE AT STEP 1116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1116000 FINISHED WRITING RESTART VELOCITIES SMD 1116100 -11.3825 -11.3515 1.07376 0 0 -476.401 PRESSURE: 1116100 -11377.4 -90.4219 90.5252 -90.4219 -11869.4 144.841 77.8941 157.808 -13283.9 GPRESSURE: 1116100 973.313 243.272 25.7853 39.3423 618.725 -153.155 125.589 -143.881 -1118.12 PRESSAVG: 1116100 737.573 25.045 63.2609 25.045 305.143 57.7277 48.5067 70.1331 -1007.1 GPRESSAVG: 1116100 744.045 20.225 58.8897 33.2647 309.202 49.2972 44.2277 63.7042 -1011.87 ENERGY: 1116100 6308.5888 12201.0647 4974.9522 233.6070 -113529.5077 1290.0489 1.1872 0.0000 35211.1690 -53308.8898 308.4984 -88520.0588 -53125.2761 307.7018 -12176.8878 157.9742 454987.2687 11.8715 13.7943 SMD 1116200 -11.2837 -11.1829 1.21753 0 0 -486.459 PRESSURE: 1116200 -11432.9 116.549 195.213 116.549 -12173.6 -69.6311 182.605 -59.0775 -13197.9 GPRESSURE: 1116200 756.766 172.898 41.2659 142.084 107.121 -209.422 260.241 -276.745 -1113.06 PRESSAVG: 1116200 698.745 112.463 177.375 112.463 308.818 115.089 164.585 125.855 -1053.13 GPRESSAVG: 1116200 691.904 107.254 177.283 104.788 301.845 118.646 164.166 126.565 -1050.23 ENERGY: 1116200 6313.9238 12166.1911 4992.0606 244.0258 -113242.1650 1212.4608 1.0579 0.0000 35066.7618 -53245.6832 307.2332 -88312.4450 -53057.8225 308.6038 -12268.1485 -83.0584 455651.0468 -15.1886 -18.8260 LDB: ============= START OF LOAD BALANCING ============== 25986.9 LDB: ============== END OF LOAD BALANCING =============== 25986.9 SMD 1116300 -11.3105 -11.4991 1.50865 0 0 -506.756 PRESSURE: 1116300 -11480.3 -26.6424 75.096 -26.6424 -11505.1 95.1198 68.5999 107.244 -13150.3 GPRESSURE: 1116300 735.689 -50.6313 4.58889 110.358 506.339 -15.0926 118.173 -254.786 -1107.13 PRESSAVG: 1116300 801.17 47.0987 107.738 47.0987 358.021 38.9645 98.8789 50.8195 -1073.35 GPRESSAVG: 1116300 799.079 47.5024 110.997 38.8065 358.739 39.8276 97.5364 51.8252 -1067.57 ENERGY: 1116300 6341.6392 12103.3909 5014.4820 242.7828 -113440.6638 1210.3892 0.4596 0.0000 35277.6094 -53249.9107 309.0805 -88527.5201 -53062.0644 307.7681 -12045.2368 44.9671 455593.3030 28.6149 30.0840 LDB: ============= START OF LOAD BALANCING ============== 25989.2 LDB: TIME 25989.2 LOAD: AVG 1.53326 MAX 1.58441 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25121 LDB: TIME 25989.2 LOAD: AVG 1.53326 MAX 1.58441 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25121 LDB: ============== END OF LOAD BALANCING =============== 25989.2 SMD 1116400 -11.6299 -11.414 1.86121 0 0 -531.32 PRESSURE: 1116400 -11822.7 18.7232 206.627 18.7232 -11130 233.149 199.529 235.34 -13140.6 GPRESSURE: 1116400 418.101 -125.258 252.03 44.4251 606.901 104.31 85.7942 76.2767 -1122.94 PRESSAVG: 1116400 582.675 -16.2658 132.676 -16.2658 429.851 1.21074 126.345 8.18734 -1014.28 GPRESSAVG: 1116400 601.32 -5.91084 130.124 -4.7069 433.143 1.59386 128.959 8.15636 -1028.77 ENERGY: 1116400 6379.6512 12188.2007 4982.9794 242.1240 -113526.5438 1207.7132 0.6682 0.0000 35261.8451 -53263.3620 308.9424 -88525.2071 -53079.3813 308.2484 -12031.0674 -32.6454 456506.6168 -0.5845 1.8973 SMD 1116500 -11.3002 -11.5963 1.43044 0 0 -501.461 PRESSURE: 1116500 -11356 87.8168 76.9221 87.8168 -12227.9 21.1628 75.681 19.7972 -13099.4 GPRESSURE: 1116500 793.7 -179.97 61.8501 84.0852 12.9266 -65.2769 10.0455 37.3074 -973.024 PRESSAVG: 1116500 658.978 52.4363 62.2501 52.4363 389.521 13.1062 58.2818 15.4298 -1092.33 GPRESSAVG: 1116500 656.979 47.2478 55.7443 49.7415 383.193 14.4945 65.4744 14.0884 -1086.31 ENERGY: 1116500 6465.4505 12199.8371 5017.9413 251.3581 -113510.9407 1171.0366 1.2127 0.0000 35101.8225 -53302.2820 307.5403 -88404.1044 -53121.0978 308.6135 -12227.7808 -55.4658 455478.8257 -14.6102 -15.3802 SMD 1116600 -11.5386 -11.6032 1.28599 0 0 -491.494 PRESSURE: 1116600 -11501.8 177.813 -26.9598 177.813 -12242.7 -107.245 -36.2839 -107.396 -13037.7 GPRESSURE: 1116600 909.945 -32.3398 18.9025 -83.7765 338.953 -136.266 -67.7245 -178.042 -977.582 PRESSAVG: 1116600 574.444 73.0334 168.052 73.0334 411.79 66.0924 165.25 67.3514 -1004.78 GPRESSAVG: 1116600 574.667 67.6903 168.129 67.7024 413.69 63.5023 154.713 76.7218 -1001.47 ENERGY: 1116600 6432.9134 12221.5452 4946.4388 236.9354 -113711.8143 1310.9229 1.1058 0.0000 35277.5278 -53284.4251 309.0798 -88561.9529 -53096.7863 308.2127 -12260.6949 90.4389 454846.1275 -6.1835 -4.3714 SMD 1116700 -11.5336 -11.4823 1.42188 0 0 -501.005 PRESSURE: 1116700 -12032.9 161.45 -64.5519 161.45 -11883 126.314 -80.6713 118.636 -13297.8 GPRESSURE: 1116700 514.818 91.2638 -132.084 159.447 549.661 61.9405 -140.308 -30.0798 -1276.95 PRESSAVG: 1116700 630.633 28.7149 36.4528 28.7149 467.867 2.46165 25.2299 -3.92226 -1106.27 GPRESSAVG: 1116700 621.803 34.7027 37.0682 28.9467 470.754 14.8737 31.2161 -9.52797 -1108.46 ENERGY: 1116700 6369.3688 12298.6842 5014.1201 247.5818 -113400.5244 1096.1485 1.4248 0.0000 35204.5725 -53168.6236 308.4406 -88373.1960 -52977.3729 308.7461 -12404.5745 -70.8253 456509.5899 -2.5898 -5.3005 SMD 1116800 -11.5043 -11.603 1.33623 0 0 -495.124 PRESSURE: 1116800 -12031.9 547.745 103.324 547.745 -11886.5 -128.182 95.9649 -141.739 -13154.3 GPRESSURE: 1116800 288.707 257.887 157.492 315.376 440.002 -231.334 136.898 -201.097 -1331.4 PRESSAVG: 1116800 672.813 133.42 122.406 133.42 513.653 24.2492 110.344 15.2931 -1103.92 GPRESSAVG: 1116800 673.239 129.768 136.225 132.946 521.425 15.0616 102.39 11.6382 -1116.92 ENERGY: 1116800 6481.9865 12150.4024 4940.0274 248.8905 -113466.6118 1140.6947 1.3573 0.0000 35259.8579 -53243.3951 308.9249 -88503.2529 -53057.5898 308.9730 -12357.5905 -200.8976 456668.7537 27.5154 25.9161 SMD 1116900 -11.5389 -11.0562 1.37588 0 0 -497.947 PRESSURE: 1116900 -11126.2 205.604 -25.701 205.604 -11408.8 253.805 -27.7182 253.409 -12493.1 GPRESSURE: 1116900 1115.75 365.258 -0.207355 143.248 916.012 110.245 17.7037 -111.389 -582.763 PRESSAVG: 1116900 611.335 64.54 96.0538 64.54 468.696 -1.46116 88.965 -7.51523 -1078.5 GPRESSAVG: 1116900 624.09 68.2304 91.5189 66.5946 462.868 7.21477 86.4968 -8.91073 -1064.89 ENERGY: 1116900 6542.2328 12209.2688 4989.3723 242.8792 -113777.2601 1489.9391 0.8245 0.0000 35000.9624 -53301.7810 306.6567 -88302.7434 -53125.8870 308.4315 -11676.0151 483.0004 455897.8285 0.5103 7.3551 SMD 1117000 -11.5971 -11.1843 0.906585 0 0 -465.411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1117000 -11750.2 -1.53894 -113.751 -1.53894 -11585.3 330.1 -123.783 328.394 -13009.7 GPRESSURE: 1117000 501.185 108.25 -109.727 110.357 839.986 88.3967 -47.044 44.4473 -1051.31 PRESSAVG: 1117000 668.449 117.154 25.2951 117.154 513.665 68.7378 23.9418 66.619 -1191.18 GPRESSAVG: 1117000 656.84 117.317 22.4052 120.942 517.611 59.8947 26.1922 68.7369 -1192.77 TIMING: 1117000 CPU: 25961.2, 0.0233998/step Wall: 25961.2, 0.0233998/step, 31.7392 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1117000 6425.9199 12193.0959 5024.5849 235.7059 -113922.7532 1470.1202 1.6298 0.0000 35278.1008 -53293.5957 309.0848 -88571.6965 -53103.7665 309.3324 -12115.0705 96.6199 455679.8387 -3.0226 -6.1075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1117000 WRITING COORDINATES TO DCD FILE AT STEP 1117000 WRITING COORDINATES TO RESTART FILE AT STEP 1117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1117000 FINISHED WRITING RESTART VELOCITIES SMD 1117100 -11.5206 -10.8225 1.33506 0 0 -495.251 PRESSURE: 1117100 -12359.9 81.0746 -96.9712 81.0746 -11851.4 110.876 -108.092 110.669 -13338.4 GPRESSURE: 1117100 465.897 27.9058 -207.766 120.005 453.573 192.053 -159.865 -77.0649 -1173.91 PRESSAVG: 1117100 706.931 60.1881 -50.3075 60.1881 486.029 71.8929 -63.2899 73.1011 -1226.51 GPRESSAVG: 1117100 707.513 56.5847 -49.36 67.0241 485.706 71.4323 -64.0923 71.2703 -1230.87 ENERGY: 1117100 6394.6541 12289.7484 4980.4902 234.6089 -113886.0406 1392.0583 1.7094 0.0000 35335.2693 -53257.5019 309.5857 -88592.7713 -53062.7078 308.8626 -12516.5562 -84.8147 457547.9072 -11.1838 -12.5490 SMD 1117200 -11.6223 -11.1161 1.09769 0 0 -478.828 PRESSURE: 1117200 -11906.2 32.6979 -210.406 32.6979 -11895.6 -363.423 -230.685 -349.31 -13803.7 GPRESSURE: 1117200 624.447 -47.9263 -162.388 249.757 352.535 -167.277 -274.14 -238.712 -1444.53 PRESSAVG: 1117200 759.158 47.8777 14.2211 47.8777 460.893 47.7469 -1.05044 55.7864 -1249.79 GPRESSAVG: 1117200 755.764 53.4109 23.39 43.8399 450.714 60.7898 -0.372276 49.3934 -1241.41 ENERGY: 1117200 6365.8680 12216.1774 5005.3274 247.3253 -113775.2744 1457.1112 2.6336 0.0000 35209.4978 -53271.3338 308.4837 -88480.8316 -53081.6638 309.0494 -12535.1934 -155.8486 457377.6844 -9.9112 -11.6425 SMD 1117300 -11.4576 -10.8873 1.484 0 0 -505.738 PRESSURE: 1117300 -11863.2 -123.535 246.013 -123.535 -11488 -279.079 235.346 -271.503 -13744.1 GPRESSURE: 1117300 724.681 64.2987 128.429 64.7459 595.521 -66.044 225.546 -193.462 -1489.22 PRESSAVG: 1117300 648.987 30.8908 -6.3711 30.8908 602.067 9.53431 -19.2981 19.2165 -1188.48 GPRESSAVG: 1117300 641.824 30.6817 -13.8491 15.6676 605.632 6.15363 -22.0893 30.7377 -1196.65 ENERGY: 1117300 6461.4634 12179.8242 4945.6129 245.4964 -113741.6602 1475.8121 2.0505 0.0000 35217.5162 -53213.8844 308.5540 -88431.4007 -53027.3072 309.1320 -12365.0978 -56.3388 455919.5958 20.8584 16.9336 SMD 1117400 -11.6075 -10.9051 1.43781 0 0 -502.598 PRESSURE: 1117400 -11588.5 -60.5151 -171.928 -60.5151 -11150.4 -184.349 -184.171 -167.313 -13328.8 GPRESSURE: 1117400 466.253 -14.3163 27.5869 -29.4973 835.009 -185.388 -26.0948 -96.4956 -1057.37 PRESSAVG: 1117400 607.904 -37.4887 -3.29477 -37.4887 613.402 -30.9715 -10.9571 -20.6168 -1267.19 GPRESSAVG: 1117400 608.487 -31.4377 3.28584 -27.3588 613.497 -28.8369 -15.0495 -24.6407 -1264.64 ENERGY: 1117400 6431.2408 12268.3830 5039.5040 238.6211 -113766.9910 1325.8259 2.1896 0.0000 35123.4857 -53337.7408 307.7301 -88461.2265 -53149.1737 308.1764 -12022.5763 81.2974 455730.6103 -15.2952 -14.2185 SMD 1117500 -11.4727 -10.994 1.55333 0 0 -510.694 PRESSURE: 1117500 -11195.5 89.365 -409.368 89.365 -10598.5 -234.783 -435.471 -203.962 -12881 GPRESSURE: 1117500 806.793 154.406 -82.2622 -9.72626 1029.76 34.2368 -308.143 127.833 -895.148 PRESSAVG: 1117500 616.153 89.1284 19.3153 89.1284 578.615 -15.2931 0.569292 8.67396 -1210.66 GPRESSAVG: 1117500 622.661 81.903 11.7187 88.5091 577.029 -20.6512 9.06426 15.5263 -1209.08 ENERGY: 1117500 6360.0788 12168.9603 4947.5792 265.1812 -113950.5141 1557.5680 4.8343 0.0000 35363.9323 -53282.3801 309.8368 -88646.3123 -53086.2496 308.3896 -11558.3394 313.8012 454783.0003 -5.2979 -3.1299 SMD 1117600 -11.3013 -11.2868 1.26523 0 0 -490.746 PRESSURE: 1117600 -11835.8 -148.529 -28.1041 -148.529 -11373.8 -157.998 -48.8409 -129.765 -13422.3 GPRESSURE: 1117600 189.597 -116.746 -21.1574 -22.9824 542.748 -78.1504 53.957 156.667 -1244.92 PRESSAVG: 1117600 578.833 17.2257 19.3564 17.2257 547.745 -67.9498 -5.30667 -40.3511 -1223.08 GPRESSAVG: 1117600 581.241 17.0395 9.66416 22.5515 554.682 -60.9644 -7.23812 -49.5941 -1219.61 ENERGY: 1117600 6492.7941 12217.3691 4930.8500 262.0705 -113417.0422 1172.1599 2.8858 0.0000 35040.4211 -53298.4916 307.0024 -88338.9127 -53115.8116 308.8609 -12210.6493 -170.8594 456575.8851 -32.1672 -27.8942 SMD 1117700 -11.1981 -11.0138 1.54001 0 0 -509.907 PRESSURE: 1117700 -11713.7 -67.1327 77.4895 -67.1327 -11083.8 -87.672 58.2426 -77.7635 -13378 GPRESSURE: 1117700 623.599 9.20624 52.1146 -96.7071 1017.73 -45.9803 -38.3414 35.6174 -1081.14 PRESSAVG: 1117700 573.181 36.6482 70.5116 36.6482 685.644 24.5693 51.3835 45.6906 -1125.73 GPRESSAVG: 1117700 578.087 29.5862 76.3119 34.4692 689.47 19.4779 51.2694 49.3504 -1127.44 ENERGY: 1117700 6501.4343 12288.1498 4995.6831 230.0643 -113932.9645 1479.7705 1.4554 0.0000 35069.6735 -53366.7336 307.2587 -88436.4071 -53183.2794 308.5332 -12058.4964 186.7320 454944.2824 44.3640 46.7045 SMD 1117800 -11.2658 -11.0824 1.15186 0 0 -483.009 PRESSURE: 1117800 -12458.6 -215.498 384.846 -215.498 -11729.3 -188.767 367.151 -180.144 -13595 GPRESSURE: 1117800 261.382 -18.5994 196.158 -195.461 422.226 -125.495 376.665 -96.6879 -1418.74 PRESSAVG: 1117800 425.178 104.007 27.0786 104.007 587.675 58.9681 11.9076 65.7277 -1000.82 GPRESSAVG: 1117800 429.165 103.131 33.4094 92.4561 575.398 66.2537 14.7979 59.0153 -999.662 ENERGY: 1117800 6408.9076 12193.8909 4996.9433 230.7052 -113676.1288 1380.9867 1.1641 0.0000 35010.7027 -53452.8283 306.7420 -88463.5311 -53270.7690 308.3833 -12594.3099 -245.0434 455008.6117 4.0099 1.6335 SMD 1117900 -11.1565 -10.9771 1.39078 0 0 -499.678 PRESSURE: 1117900 -12589.7 -30.1274 -251.914 -30.1274 -11626.4 -178.21 -258.457 -168.564 -13433.2 GPRESSURE: 1117900 264.409 73.6466 -189.541 150.332 777.995 -320.01 -150.825 -24.1241 -1042.07 PRESSAVG: 1117900 547.761 139.68 41.6724 139.68 506.019 -74.2139 28.9853 -61.8219 -1030.32 GPRESSAVG: 1117900 549.795 141.262 31.7999 146.751 504.395 -89.8576 32.2498 -49.28 -1029.79 ENERGY: 1117900 6427.2418 12282.3480 4988.6906 254.0850 -113939.6392 1486.5078 1.3231 0.0000 35072.3530 -53427.0899 307.2821 -88499.4429 -53241.8150 308.1433 -12549.7736 0.1112 455539.7212 7.8192 8.1346 SMD 1118000 -11.3694 -11.0617 1.3963 0 0 -500.131 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1118000 -11648.5 186.124 14.7657 186.124 -11357 -9.63834 5.87627 -4.2444 -13813 GPRESSURE: 1118000 865.847 226.031 -175.632 103.664 776.336 -101.708 32.4968 20.7467 -1217.83 PRESSAVG: 1118000 578.505 133.536 27.8025 133.536 637.978 -92.1817 20.5532 -83.4908 -1224.31 GPRESSAVG: 1118000 566.269 130.782 31.7727 137.628 639.788 -82.2903 20.9665 -81.8694 -1228.31 TIMING: 1118000 CPU: 25984.4, 0.023268/step Wall: 25984.4, 0.023268/step, 31.554 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1118000 6336.7208 12226.0363 5002.8624 265.1549 -114117.3494 1520.6457 2.3944 0.0000 35267.4863 -53496.0486 308.9918 -88763.5350 -53310.7671 308.8134 -12272.8360 141.4497 455760.3251 -2.6086 -7.4166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1118000 WRITING COORDINATES TO DCD FILE AT STEP 1118000 WRITING COORDINATES TO RESTART FILE AT STEP 1118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1118000 FINISHED WRITING RESTART VELOCITIES SMD 1118100 -11.1371 -11.0621 1.63238 0 0 -516.603 PRESSURE: 1118100 -11735.4 295.48 -252.011 295.48 -11105.4 193.97 -257.169 189.182 -12965.8 GPRESSURE: 1118100 821.045 17.9564 -264.163 242.619 807.747 -4.60255 -209.217 39.3696 -779.644 PRESSAVG: 1118100 641.345 41.0134 19.3802 41.0134 653.456 23.822 14.5591 22.5974 -1250.74 GPRESSAVG: 1118100 638.138 42.7717 18.2577 43.304 655.819 21.9122 11.6013 11.7311 -1251.91 ENERGY: 1118100 6336.4886 12089.2151 5022.7644 259.0447 -113821.7906 1421.7941 2.4731 0.0000 35191.9020 -53498.1085 308.3296 -88690.0105 -53317.0949 308.1635 -11935.5540 283.0494 454751.6774 14.6856 14.0170 SMD 1118200 -11.1744 -11.3483 1.84142 0 0 -531.196 PRESSURE: 1118200 -11772.4 92.4679 -241.034 92.4679 -11341.9 98.8055 -246.313 96.7401 -13254.2 GPRESSURE: 1118200 755.002 -74.9225 -86.7778 -144.357 612.273 193.002 69.6668 198.354 -1115.74 PRESSAVG: 1118200 740.577 82.6297 -6.80485 82.6297 669.262 127.273 -9.86686 124.146 -1320.15 GPRESSAVG: 1118200 744.339 82.7487 -1.59522 70.3763 675.327 128.034 -1.25083 136.403 -1317.38 ENERGY: 1118200 6410.3377 12334.3880 5010.6927 244.6481 -113913.9550 1441.1498 1.3318 0.0000 35005.8246 -53465.5822 306.6993 -88471.4068 -53284.7549 307.9935 -12122.8454 83.8454 455214.5744 29.8972 34.0944 SMD 1118300 -11.3057 -11.4026 2.01307 0 0 -543.192 PRESSURE: 1118300 -11245.8 -95.1152 94.3192 -95.1152 -11397.9 131.615 85.6223 131.414 -13547.8 GPRESSURE: 1118300 1257.46 153.256 288.083 -124.508 867.186 -155.669 253.631 4.66909 -1119.4 PRESSAVG: 1118300 779.259 112.592 137.359 112.592 512.206 -24.9202 132.264 -29.4591 -1291.42 GPRESSAVG: 1118300 781.687 109.205 136.211 122.469 508.459 -24.1259 118.022 -35.5711 -1295.04 ENERGY: 1118300 6371.4261 12220.1778 5013.2282 257.3862 -113792.3597 1454.9263 1.3130 0.0000 35046.6464 -53427.2558 307.0569 -88473.9021 -53243.3916 308.1524 -12063.8387 335.0836 455304.3864 0.0144 -1.6317 SMD 1118400 -11.1811 -11.3181 1.69639 0 0 -521.259 PRESSURE: 1118400 -11503.2 105.662 188.498 105.662 -11628.1 -233.248 185.177 -232.52 -13146.6 GPRESSURE: 1118400 590.643 25.1867 231.602 124.119 453.168 -220.286 214.048 -78.512 -1088.09 PRESSAVG: 1118400 747.212 46.1027 215.16 46.1027 544.563 30.6062 208.155 28.2273 -1245.51 GPRESSAVG: 1118400 741.096 45.8955 215.054 46.8258 543.472 13.1448 197.394 27.8649 -1238.66 ENERGY: 1118400 6369.6639 12343.9510 5013.2356 257.0504 -113549.8845 1090.9708 1.0141 0.0000 35101.3260 -53372.6727 307.5360 -88473.9987 -53187.2896 308.5060 -12092.6394 -14.7581 455861.9413 15.4211 15.3016 SMD 1118500 -11.1419 -11.2757 1.34924 0 0 -497.208 PRESSURE: 1118500 -11932 180.756 -432.484 180.756 -12450.1 -136.654 -431.671 -138.053 -13193.6 GPRESSURE: 1118500 473.096 97.6494 -474.639 186.594 85.9333 -64.5376 -373.773 -63.4565 -1168.01 PRESSAVG: 1118500 730.581 61.047 58.9368 61.047 398.474 -28.2949 56.1141 -26.2916 -1106.28 GPRESSAVG: 1118500 739.385 67.6677 57.0854 53.4548 403.874 -5.69955 61.4452 -23.4184 -1110.55 ENERGY: 1118500 6493.2201 12222.9318 5018.5344 250.3800 -113749.0675 1340.3978 1.7504 0.0000 35068.6964 -53353.1565 307.2501 -88421.8529 -53167.2331 308.2020 -12525.2204 -202.9942 455672.7843 7.5899 10.9033 SMD 1118600 -11.2115 -11.1965 1.63526 0 0 -517.151 PRESSURE: 1118600 -11335.4 200.9 104.599 200.9 -10874.1 -235.631 106.53 -246.368 -12865.6 GPRESSURE: 1118600 939.481 113.379 38.1792 122.918 1185.08 -75.3463 13.6129 -280.744 -704.866 PRESSAVG: 1118600 670.735 13.6432 26.5526 13.6432 399.23 16.6727 26.8565 9.31227 -1137.4 GPRESSAVG: 1118600 671.168 11.2268 35.237 16.9315 402.561 20.0086 36.0445 7.52897 -1144.52 ENERGY: 1118600 6418.0330 12172.7791 5048.5226 243.3789 -113617.6398 1449.5809 2.1552 0.0000 34943.0115 -53340.1785 306.1489 -88283.1900 -53154.4917 308.0303 -11691.6835 473.2317 454925.5109 -22.4771 -23.5957 SMD 1118700 -11.1209 -11.0434 1.07107 0 0 -478.02 PRESSURE: 1118700 -11493.9 -174.781 65.5661 -174.781 -11431.2 -508.267 67.7522 -511.204 -13390.9 GPRESSURE: 1118700 722.78 -172.271 -18.6928 -133.142 762.29 -284.011 -38.6097 -432.976 -1379.04 PRESSAVG: 1118700 690.677 -5.03496 51.2885 -5.03496 545.539 -33.4232 55.0714 -42.1381 -1226.69 GPRESSAVG: 1118700 685.313 2.01224 54.6336 -6.91528 531.918 -35.9556 51.1051 -44.4667 -1221.97 ENERGY: 1118700 6379.0852 12191.7765 5031.0424 246.4452 -113372.7104 1184.5422 2.0075 0.0000 35051.7094 -53286.1020 307.1013 -88337.8114 -53094.5574 307.8264 -12105.3223 35.3446 454975.8201 3.1756 -1.5800 SMD 1118800 -11.3858 -11.0181 1.42667 0 0 -502.797 PRESSURE: 1118800 -11473.8 389.926 26.641 389.926 -11649.9 -234.635 30.5934 -235.851 -13319.9 GPRESSURE: 1118800 817.136 280.929 175.466 224.748 369.564 -131.654 38.623 -225.019 -1215.56 PRESSAVG: 1118800 629.47 121.567 45.6211 121.567 573.356 -156.974 46.1632 -156.892 -1267.83 GPRESSAVG: 1118800 631.303 114.214 35.3857 124.754 577.795 -168.099 47.523 -161.252 -1260.75 ENERGY: 1118800 6423.4004 12215.6126 5025.4738 249.1613 -113576.3972 1215.4064 1.3824 0.0000 35137.5679 -53308.3924 307.8535 -88445.9603 -53117.9936 307.7204 -12147.8658 -9.6189 455327.6056 -21.6692 -17.2190 SMD 1118900 -10.9029 -11.2556 1.27792 0 0 -492.531 PRESSURE: 1118900 -11388.5 266.752 10.0184 266.752 -11493.1 -128.713 12.5583 -133.919 -13577.2 GPRESSURE: 1118900 878.074 302.948 55.9316 80.8941 817.671 -22.4571 -25.4987 19.9994 -1175.82 PRESSAVG: 1118900 536.772 105.014 9.97203 105.014 772.522 -96.567 13.5932 -100.789 -1320.29 GPRESSAVG: 1118900 539.918 110.709 7.86248 110.164 773.402 -90.9612 5.26702 -95.6403 -1323.34 ENERGY: 1118900 6437.6028 12275.1711 5008.0408 247.9533 -113743.9879 1499.3282 0.8343 0.0000 34987.8648 -53287.1926 306.5419 -88275.0574 -53103.4343 307.5226 -12152.9562 173.3093 455599.4104 -3.6657 -3.3411 SMD 1119000 -11.3342 -11.0717 1.00764 0 0 -473.822 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1119000 -12343.4 353.565 -58.4159 353.565 -12205.8 93.8696 -57.4564 86.6322 -14065.8 GPRESSURE: 1119000 88.1047 183.71 144.303 241.332 282.613 95.7216 183.953 238.266 -1481.97 PRESSAVG: 1119000 616.226 203.371 133.833 203.371 620.579 10.0455 133.973 5.22049 -1282.66 GPRESSAVG: 1119000 610.681 194.792 134.335 205.201 631.454 14.581 146.83 3.40677 -1287.47 TIMING: 1119000 CPU: 26007.9, 0.023479/step Wall: 26007.9, 0.023479/step, 31.8336 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1119000 6445.8722 12079.3980 5041.4603 244.6540 -113394.0363 997.5891 1.1969 0.0000 35156.0765 -53427.7893 308.0157 -88583.8658 -53248.3279 308.4830 -12871.6483 -370.4168 456646.2680 -15.2847 -15.1120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1119000 WRITING COORDINATES TO DCD FILE AT STEP 1119000 WRITING COORDINATES TO RESTART FILE AT STEP 1119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1119000 FINISHED WRITING RESTART VELOCITIES SMD 1119100 -11.103 -11.3787 1.37168 0 0 -499.185 PRESSURE: 1119100 -11764.7 141.201 -123.516 141.201 -12537.3 131.993 -122.569 121.552 -13357.6 GPRESSURE: 1119100 596.197 300.976 92.5594 135.594 45.4642 85.7943 -31.187 5.81505 -1008.05 PRESSAVG: 1119100 601.692 138.711 96.9821 138.711 487.883 -33.9399 94.8812 -41.6993 -1212.73 GPRESSAVG: 1119100 598.715 139.918 96.6786 139.744 485.597 -39.1768 85.5009 -46.0086 -1208.92 ENERGY: 1119100 6495.1137 12038.6394 5080.1739 261.6721 -113798.3178 1434.5544 1.6625 0.0000 35094.9657 -53391.5360 307.4803 -88486.5017 -53207.1974 307.7305 -12553.1866 -122.1303 455584.0899 -41.0531 -41.5350 SMD 1119200 -11.4636 -11.2844 1.27048 0 0 -492.223 PRESSURE: 1119200 -11696.3 144.56 79.1478 144.56 -11920.5 0.822039 81.2763 -0.111556 -14006.5 GPRESSURE: 1119200 625.35 300.155 195.795 65.0801 518.218 -20.4491 136.745 -107.99 -1877.94 PRESSAVG: 1119200 624.428 150.134 79.1363 150.134 601.217 -55.9787 80.0029 -62.6256 -1163.81 GPRESSAVG: 1119200 633.098 148.445 78.6851 145.998 590.653 -49.2308 83.431 -58.0198 -1173.83 ENERGY: 1119200 6350.5858 12114.8518 5104.4409 259.9439 -113619.8570 1254.8365 0.5662 0.0000 35204.1437 -53330.4881 308.4368 -88534.6318 -53141.0724 307.7441 -12541.0906 -244.7903 455656.1248 20.6099 16.6413 SMD 1119300 -11.4293 -11.3457 1.47915 0 0 -506.79 PRESSURE: 1119300 -11607.9 27.1868 -349.05 27.1868 -11363.6 111.186 -347.948 103.397 -13268.5 GPRESSURE: 1119300 452.027 -41.8491 -177.133 78.4775 813.781 38.3887 -210.552 31.8978 -1369.85 PRESSAVG: 1119300 670.807 -0.985082 118.756 -0.985082 494.933 23.2626 119.033 17.2316 -1232.79 GPRESSAVG: 1119300 669.803 5.15061 123.476 9.02734 495.488 10.7979 114.63 13.2109 -1233.35 ENERGY: 1119300 6443.7688 12164.6849 5020.1035 239.4591 -113667.4771 1236.9671 1.3237 0.0000 35153.0350 -53408.1350 307.9890 -88561.1700 -53225.6233 307.9509 -12079.9996 -34.6813 454686.5309 -22.3514 -22.6856 SMD 1119400 -11.5709 -11.5172 1.13757 0 0 -483.127 PRESSURE: 1119400 -11841.9 26.0793 -364.67 26.0793 -11539.6 17.6538 -363.184 10.9562 -13375.2 GPRESSURE: 1119400 624.372 -64.6257 -187.046 -55.5924 754.018 87.4766 -126.723 78.1329 -1189.3 PRESSAVG: 1119400 711.768 89.3774 4.50937 89.3774 519.678 -52.0114 9.27654 -58.2572 -1157.23 GPRESSAVG: 1119400 712.788 91.5362 11.8219 80.5003 523.191 -43.1331 15.0845 -50.9169 -1154.3 ENERGY: 1119400 6509.8899 12040.4859 5107.0421 248.9440 -113514.6273 1143.6986 0.9162 0.0000 35142.7232 -53320.9273 307.8987 -88463.6505 -53136.2691 308.3119 -12252.2436 63.0289 455262.1375 24.7371 27.2263 SMD 1119500 -11.5365 -11.3587 1.19639 0 0 -487.284 PRESSURE: 1119500 -11567.3 -188.068 -78.209 -188.068 -11567.4 283.05 -73.0106 279.719 -13346.5 GPRESSURE: 1119500 521.91 -163.923 47.032 79.8151 398.133 21.5604 58.3796 291.644 -1496.31 PRESSAVG: 1119500 587.088 94.8013 58.1321 94.8013 534.685 -12.6246 61.8758 -16.7091 -1147.93 GPRESSAVG: 1119500 586.523 96.0829 52.3194 89.5649 535.933 -8.77617 58.2099 -24.0041 -1138.85 ENERGY: 1119500 6405.4974 12081.5680 5043.0198 263.5923 -113277.8382 1211.3636 0.9599 0.0000 35045.5086 -53226.3286 307.0469 -88271.8372 -53038.1801 308.1166 -12160.4096 -192.0893 456938.6268 -8.7204 -5.4662 SMD 1119600 -11.7235 -11.4778 1.09768 0 0 -480.495 PRESSURE: 1119600 -11109.7 136.132 -17.8677 136.132 -11192.5 -145.957 -15.3509 -142.392 -12862.7 GPRESSURE: 1119600 1052.09 219.405 -127.507 229.353 829.855 -171.195 -13.2179 3.8841 -926.931 PRESSAVG: 1119600 686.437 47.8037 7.22818 47.8037 457.591 -82.9503 11.5261 -82.4264 -1119.94 GPRESSAVG: 1119600 695.15 59.8406 2.29791 40.5071 454.058 -94.281 7.90151 -82.5823 -1120.01 ENERGY: 1119600 6354.8940 12156.1522 5067.1297 256.8602 -113347.9776 1298.2264 1.2785 0.0000 34984.1834 -53229.2532 306.5097 -88213.4365 -53041.8447 308.4179 -11721.6411 318.3368 455719.3883 8.0301 9.7334 SMD 1119700 -11.6044 -11.4675 1.37036 0 0 -499.51 PRESSURE: 1119700 -12092.5 253.09 -86.7187 253.09 -12425.1 -246.81 -93.6213 -244.493 -14428.9 GPRESSURE: 1119700 388.313 167.189 14.4377 169.024 44.2158 -157.847 128.87 -221.446 -1929.39 PRESSAVG: 1119700 657.769 173.466 97.9131 173.466 450.648 -69.745 93.981 -65.107 -1130.32 GPRESSAVG: 1119700 652.288 153.928 92.332 178.5 460.056 -58.1484 106.864 -66.1369 -1131.4 ENERGY: 1119700 6449.2707 12189.4501 4968.6785 250.5788 -113577.5543 1250.1530 1.2271 0.0000 35274.2694 -53193.9267 309.0512 -88468.1961 -52995.5656 308.2278 -12982.1470 -498.9529 456343.8719 -7.3009 -6.3524 SMD 1119800 -11.2029 -11.518 1.36087 0 0 -498.92 PRESSURE: 1119800 -12105.8 240.378 247.633 240.378 -11667.8 -25.681 246.858 -22.1815 -14091.4 GPRESSURE: 1119800 335.978 32.4135 307.101 166.59 312.266 68.8341 267.474 195.735 -1710.2 PRESSAVG: 1119800 704.819 89.7225 13.5156 89.7225 482.684 -147.896 8.48302 -144.863 -1144.66 GPRESSAVG: 1119800 705.26 87.0633 28.4449 93.5999 475.514 -152.971 2.55515 -132.884 -1149.14 ENERGY: 1119800 6474.3304 12327.4355 4964.3536 232.2933 -113560.4451 1217.7168 1.8294 0.0000 35155.5897 -53186.8964 308.0114 -88342.4861 -53000.8570 308.8845 -12621.6875 -353.9863 456348.5860 14.2804 10.5438 SMD 1119900 -11.4675 -11.3144 1.35076 0 0 -498.287 PRESSURE: 1119900 -12010.6 -166.624 324.741 -166.624 -11409.8 -365.096 322.08 -368.101 -13627.6 GPRESSURE: 1119900 406.761 4.05411 170.908 -101.483 611.343 -381.836 231.261 -255.544 -1265.73 PRESSAVG: 1119900 690.095 105.492 77.1454 105.492 427.838 -130.169 71.6421 -129.185 -1138.9 GPRESSAVG: 1119900 688.208 116.508 76.3591 104.173 424.772 -129.73 62.7099 -129.731 -1146.03 ENERGY: 1119900 6386.8670 12377.2049 4976.7300 251.7888 -113430.3448 1179.4360 1.7190 0.0000 35216.7518 -53039.8476 308.5473 -88256.5993 -52849.1066 309.3304 -12349.3203 -82.5419 456339.3074 -6.9901 -11.0175 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1120000 -11.5432 -11.2788 1.43669 0 0 -504.327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1120000 -12290.8 -22.2638 -154.635 -22.2638 -12349.6 244.953 -147.43 244.087 -13455.1 GPRESSURE: 1120000 283.608 167.561 -137.852 33.6442 155.975 270.011 60.329 101.36 -1655.51 PRESSAVG: 1120000 685.668 79.9491 88.668 79.9491 327.96 -40.7596 88.8602 -42.8651 -1107.17 GPRESSAVG: 1120000 682.596 73.0059 80.8076 79.0717 335.585 -40.0515 101.497 -58.0806 -1099.93 TIMING: 1120000 CPU: 26031.2, 0.0232666/step Wall: 26031.2, 0.0232666/step, 31.5392 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120000 6458.5442 12161.9961 5008.4427 223.0403 -113544.4875 1340.7212 1.5936 0.0000 35243.3044 -53106.8450 308.7799 -88350.1494 -52920.2858 309.1934 -12698.4964 -405.3105 455864.8165 -31.1798 -27.2490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1120000 WRITING COORDINATES TO DCD FILE AT STEP 1120000 WRITING COORDINATES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART VELOCITIES SMD 1120100 -11.427 -11.2609 1.58937 0 0 -515.004 PRESSURE: 1120100 -11380 132.647 3.03965 132.647 -11792.8 -381.789 12.7257 -387.22 -12912.2 GPRESSURE: 1120100 1017.05 410.185 -116.065 140.442 416 -82.7653 41.673 -131.024 -646.229 PRESSAVG: 1120100 890.777 39.3314 116.57 39.3314 342.435 -27.7284 124.113 -29.4597 -1181.32 GPRESSAVG: 1120100 886.283 47.2338 120.317 32.0518 340.613 -41.2026 122.144 -23.9042 -1178.26 ENERGY: 1120100 6426.8967 12218.1054 5022.5644 232.3950 -113409.0267 1223.4869 0.5494 0.0000 35208.8256 -53076.2032 308.4778 -88285.0287 -52888.9566 309.4550 -12028.3285 262.2753 455340.6208 17.2959 16.2135 SMD 1120200 -11.9235 -11.332 1.80321 0 0 -529.931 PRESSURE: 1120200 -11122.5 2.80347 -164.806 2.80347 -12366.6 -61.3174 -159.331 -65.7067 -12805.6 GPRESSURE: 1120200 1007.88 -108.2 -169.257 28.2973 82.9505 43.6937 -131.154 217.272 -866.8 PRESSAVG: 1120200 795.91 25.4217 23.994 25.4217 350.462 -59.6725 33.4205 -66.6799 -1093.85 GPRESSAVG: 1120200 796.035 22.2151 15.5842 41.4774 342.484 -49.6003 44.3051 -59.7645 -1099.18 ENERGY: 1120200 6365.0462 12221.3999 5037.1938 244.2189 -113423.6646 1135.2373 0.8987 0.0000 35359.5839 -53060.0859 309.7987 -88419.6698 -52868.2369 309.6173 -12098.2640 74.6767 455459.9675 17.5089 13.1121 LDB: ============= START OF LOAD BALANCING ============== 26080.3 LDB: ============== END OF LOAD BALANCING =============== 26080.3 SMD 1120300 -11.514 -11.1555 1.63931 0 0 -518.613 PRESSURE: 1120300 -11280 38.7832 218.36 38.7832 -11426.4 -247.182 217.689 -246.603 -12880.4 GPRESSURE: 1120300 995.75 1.05599 191.394 22.1769 842.032 -202.906 153.263 -284.178 -819.951 PRESSAVG: 1120300 689.12 90.387 170.6 90.387 504.231 38.2876 171.804 38.4011 -1183.65 GPRESSAVG: 1120300 700.188 93.5482 184.139 85.8717 509.159 48.1024 153.171 28.8593 -1183.22 ENERGY: 1120300 6397.1599 12231.5621 5010.4001 241.3470 -113894.6482 1618.0941 1.3490 0.0000 35376.7639 -53017.9720 309.9492 -88394.7359 -52833.5872 309.1677 -11862.2712 339.2771 454691.8047 3.2350 8.7107 LDB: ============= START OF LOAD BALANCING ============== 26082.6 LDB: TIME 26082.6 LOAD: AVG 1.53745 MAX 1.59096 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25544 LDB: TIME 26082.6 LOAD: AVG 1.53745 MAX 1.59096 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25544 LDB: ============== END OF LOAD BALANCING =============== 26082.6 SMD 1120400 -11.3291 -11.3075 1.66732 0 0 -520.628 PRESSURE: 1120400 -11428.1 57.217 -64.7262 57.217 -11560.6 -184.475 -66.5243 -187.814 -13220.5 GPRESSURE: 1120400 694.728 -32.0145 -175.284 -29.9362 777.697 -216.336 108.457 -201.076 -1282.7 PRESSAVG: 1120400 701.37 52.067 125.428 52.067 518.151 -136.428 126.021 -137.577 -1155.09 GPRESSAVG: 1120400 700.285 43.8648 116.678 57.7728 513.554 -154.335 131.792 -127.437 -1146.12 ENERGY: 1120400 6367.4136 12202.0013 4977.2122 267.4960 -113572.2885 1415.4102 1.7095 0.0000 35322.1439 -53018.9019 309.4707 -88341.0458 -52834.6347 309.4574 -12069.7409 63.2402 455161.9149 21.4781 22.5726 SMD 1120500 -11.3468 -11.4671 1.61227 0 0 -516.873 PRESSURE: 1120500 -11691.4 74.2529 -116.918 74.2529 -12237.9 -411.792 -129.761 -403.603 -13340.6 GPRESSURE: 1120500 887.007 86.4644 -90.0464 42.1575 437.552 -283.823 113.743 -380.263 -1101.63 PRESSAVG: 1120500 766.177 -26.0259 124.953 -26.0259 420.913 -50.1953 116.364 -46.4523 -1119.72 GPRESSAVG: 1120500 768.095 -17.5657 122.168 -41.0656 423.161 -45.8892 112.773 -49.3344 -1131.13 ENERGY: 1120500 6484.5563 12127.5137 4981.3460 256.1053 -113626.3722 1280.3838 1.3233 0.0000 35431.8281 -53063.3156 310.4316 -88495.1437 -52872.8131 310.1482 -12423.3201 74.3102 454383.5147 22.4558 20.0426 SMD 1120600 -11.4871 -11.3093 1.60403 0 0 -516.37 PRESSURE: 1120600 -12524.8 -149.634 2.2995 -149.634 -12764 -49.4454 -1.42351 -38.284 -13988.1 GPRESSURE: 1120600 -4.60327 -122.817 -49.357 -64.4035 -50.9306 63.8809 15.13 -23.4517 -1957.1 PRESSAVG: 1120600 621.726 -43.6471 198.789 -43.6471 605.475 -118.069 192.113 -106.968 -1251.57 GPRESSAVG: 1120600 611.853 -34.013 194.205 -45.6136 614.741 -117.566 195.031 -99.9022 -1253.59 ENERGY: 1120600 6477.0412 12296.1614 5043.1919 247.9980 -113154.5600 918.5300 1.5880 0.0000 35180.8685 -52989.1810 308.2329 -88170.0494 -52800.6800 309.9318 -13092.3132 -670.8784 455823.6085 -8.1221 -8.9995 SMD 1120700 -11.4594 -11.2706 1.2936 0 0 -494.871 PRESSURE: 1120700 -11557.5 -42.7699 226.567 -42.7699 -11042.3 -201.386 219.027 -190.525 -12928.1 GPRESSURE: 1120700 588.447 -38.2977 94.3003 125.261 715.963 -3.05193 242.877 -112.655 -1011.47 PRESSAVG: 1120700 677.737 50.6399 140.288 50.6399 557.422 -15.5845 134.857 -4.25819 -1208.47 GPRESSAVG: 1120700 674.706 25.8832 146.036 73.6299 545.58 -2.39059 128.287 -10.3636 -1206.77 ENERGY: 1120700 6365.2310 12155.2301 5051.7361 235.0663 -113275.2779 1130.9622 1.7651 0.0000 35313.7134 -53021.5737 309.3968 -88335.2871 -52832.7108 309.8239 -11842.6372 97.6471 454833.9768 8.8966 4.5048 SMD 1120800 -10.9468 -11.1676 1.40648 0 0 -502.784 PRESSURE: 1120800 -11886.1 -11.5691 162.922 -11.5691 -11743.6 -269.071 160.63 -263.074 -13007.8 GPRESSURE: 1120800 403.788 126.595 145.8 101.392 407.234 -78.9968 133.21 58.3599 -1007.21 PRESSAVG: 1120800 629.22 -53.2978 195.477 -53.2978 573.231 -60.6658 189.915 -55.459 -1145.96 GPRESSAVG: 1120800 640.813 -36.6427 199.828 -66.4849 569.932 -69.5833 191.119 -58.9303 -1145.59 ENERGY: 1120800 6453.1488 12174.4374 5056.2067 261.6966 -113239.5169 1118.3491 1.5732 0.0000 35190.6316 -52983.4734 308.3184 -88174.1050 -52792.9374 308.8631 -12212.4830 -65.3944 455085.6715 18.8298 21.7186 SMD 1120900 -11.1468 -11.4287 1.50394 0 0 -509.624 PRESSURE: 1120900 -10824.3 -118.65 323.196 -118.65 -11159.9 -111.486 312.706 -106.757 -12492.8 GPRESSURE: 1120900 1321.12 -25.4523 121.803 47.016 975.803 -91.61 82.0421 -41.9446 -513.032 PRESSAVG: 1120900 680.328 7.06174 154.701 7.06174 509.639 -114.486 150.214 -105.884 -1214.39 GPRESSAVG: 1120900 674.617 5.55117 151.715 0.900926 519.394 -111.2 157.21 -104.884 -1209.78 ENERGY: 1120900 6421.3692 12247.1622 5046.6703 271.8541 -113483.1958 1278.4949 1.2288 0.0000 35216.1478 -53000.2686 308.5420 -88216.4163 -52813.5964 308.7438 -11492.3361 594.6307 453858.4137 -8.1426 -5.2570 SMD 1121000 -11.5606 -11.4046 1.39753 0 0 -502.3 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1121000 -11777.8 65.604 297.938 65.604 -11968.2 -165.986 286.42 -159.471 -13032.1 GPRESSURE: 1121000 605.394 216.308 67.7612 107.805 239.152 -12.5249 151.166 -57.0722 -961.323 PRESSAVG: 1121000 640.625 106.144 143.493 106.144 503.702 -94.4304 133.899 -89.2692 -1110.39 GPRESSAVG: 1121000 639.652 98.7123 145.704 109.348 501.492 -104.012 126.801 -79.6795 -1107.69 TIMING: 1121000 CPU: 26054.6, 0.0234824/step Wall: 26054.6, 0.0234824/step, 31.8252 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1121000 6512.4418 12002.4800 5103.2051 269.0291 -113422.3832 1085.2865 2.4023 0.0000 35418.0198 -53029.5187 310.3107 -88447.5385 -52841.0903 309.3606 -12259.3813 -38.9256 454411.4601 11.3113 11.1498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1121000 WRITING COORDINATES TO DCD FILE AT STEP 1121000 WRITING COORDINATES TO RESTART FILE AT STEP 1121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1121000 FINISHED WRITING RESTART VELOCITIES SMD 1121100 -11.2589 -11.7254 1.83655 0 0 -532.872 PRESSURE: 1121100 -11390.6 -518.025 589.904 -518.025 -12156.6 -202.334 591.976 -204.637 -13763.3 GPRESSURE: 1121100 717.144 -241.689 331.685 -300.311 345.945 -94.805 253.561 -49.13 -1618.56 PRESSAVG: 1121100 722.908 -49.7572 275.895 -49.7572 525.051 -39.9765 270.622 -36.9834 -1208.86 GPRESSAVG: 1121100 721.192 -50.9897 276.557 -51.0213 529.141 -30.8196 273.959 -46.8533 -1208.73 ENERGY: 1121100 6533.5328 12099.9373 5051.2130 231.9854 -113319.6541 1135.9948 4.2374 0.0000 35191.0384 -53071.7150 308.3220 -88262.7534 -52881.7663 309.3734 -12436.8351 -185.1582 454886.3067 13.0340 13.8686 SMD 1121200 -11.4652 -11.6955 1.48188 0 0 -508.3 PRESSURE: 1121200 -11632.2 -37.2117 388.397 -37.2117 -11632 -220.37 391.484 -209.544 -13563.1 GPRESSURE: 1121200 743.385 -49.9857 285.446 121.114 700.416 -72.9248 202.675 -114.677 -1043.24 PRESSAVG: 1121200 718.024 -21.1862 216.444 -21.1862 515.628 -50.9889 219.117 -47.9175 -1179.74 GPRESSAVG: 1121200 720.287 -24.9731 213.437 -15.1789 518.267 -49.781 217.243 -42.398 -1176.54 ENERGY: 1121200 6533.1662 12238.0337 5060.3347 248.1446 -113558.5152 1238.3853 2.4729 0.0000 35232.1349 -53005.8429 308.6821 -88237.9778 -52820.4869 309.5250 -12275.7815 133.5200 453970.4204 17.9704 20.6729 SMD 1121300 -11.7973 -11.3779 0.955498 0 0 -471.797 PRESSURE: 1121300 -11827 163.13 180.571 163.13 -12322.6 -110.46 169.011 -88.9812 -13771.5 GPRESSURE: 1121300 337.365 329.49 143.6 275.531 13.1057 -99.6607 258.159 -92.175 -1524.67 PRESSAVG: 1121300 574.499 -17.0337 244.841 -17.0337 555.806 -84.7073 242.222 -65.4799 -1180.53 GPRESSAVG: 1121300 575.447 -14.4558 242.404 -22.3872 550.528 -93.8531 240.256 -73.2253 -1187.22 ENERGY: 1121300 6486.6696 12260.5852 5024.2568 272.3421 -113165.0311 927.7431 1.5529 0.0000 35150.6119 -53041.2695 307.9678 -88191.8814 -52853.9220 309.4304 -12640.3741 -391.4007 455159.2356 -16.7405 -20.4146 SMD 1121400 -11.7239 -11.5012 0.906576 0 0 -468.467 PRESSURE: 1121400 -11944.6 -99.0093 146.272 -99.0093 -11941.7 53.9976 133.02 76.9145 -14109.5 GPRESSURE: 1121400 449.975 133.064 138.162 94.7214 170.972 -20.1736 320.502 86.4753 -1800.18 PRESSAVG: 1121400 669.082 -10.8029 252.587 -10.8029 506.785 20.4121 239.893 44.4659 -1178.66 GPRESSAVG: 1121400 672.887 -10.8592 256.983 -2.78675 500.252 17.6248 244.103 46.1219 -1185.79 ENERGY: 1121400 6428.4178 12335.4908 5032.0336 236.8712 -113152.0595 832.0836 1.5273 0.0000 35233.9625 -53051.6728 308.6981 -88285.6353 -52860.8960 308.3377 -12665.2729 -393.0783 456200.0882 -0.9312 -4.2170 SMD 1121500 -11.4331 -11.7867 1.14142 0 0 -484.854 PRESSURE: 1121500 -11269.1 -277.609 112.524 -277.609 -11152.7 333.496 107.221 369.227 -13221.9 GPRESSURE: 1121500 1085.23 -195.191 198.058 -251.477 998.095 -88.7256 153.392 264.496 -1114.23 PRESSAVG: 1121500 736.162 15.8405 231.575 15.8405 502.327 14.626 219.532 42.7865 -1232.91 GPRESSAVG: 1121500 728.033 18.8439 231.996 -2.2086 502.848 17.7484 219.714 52.5853 -1223.29 ENERGY: 1121500 6360.5853 12194.9823 5047.0834 252.0070 -113345.6739 1160.4702 3.0776 0.0000 35281.8697 -53045.5983 309.1178 -88327.4680 -52862.1356 308.8405 -11881.2297 323.0338 455297.2580 1.8612 2.5303 SMD 1121600 -11.5903 -11.6113 0.955053 0 0 -471.975 PRESSURE: 1121600 -11328.9 -358.075 424.901 -358.075 -11696.7 39.7179 419.984 69.5832 -13830.7 GPRESSURE: 1121600 753.591 -66.1581 271.842 -107.942 414.598 -49.9561 228.858 -100.776 -1480.28 PRESSAVG: 1121600 763.324 -126.272 177.247 -126.272 508.478 25.2306 172.942 58.3345 -1355.18 GPRESSAVG: 1121600 761.755 -133.271 174.882 -116.798 508.17 27.7642 182.397 41.6157 -1353.19 ENERGY: 1121600 6492.0347 12286.4076 4996.0459 247.2174 -113136.7363 994.1526 4.7253 0.0000 35193.5962 -52922.5567 308.3444 -88116.1528 -52741.5938 309.7954 -12285.4223 -104.0312 455480.6004 -27.7936 -27.7564 SMD 1121700 -11.4617 -11.7518 1.2205 0 0 -490.487 PRESSURE: 1121700 -11309.6 -290.039 136.305 -290.039 -11198.1 -155.87 133.048 -136.206 -13542.3 GPRESSURE: 1121700 1106.31 -167.491 56.2366 -218.77 1053.86 -155.192 14.2662 -49.3642 -1011.99 PRESSAVG: 1121700 713.847 -65.349 267.061 -65.349 557.702 -30.7244 264.219 -7.88908 -1256.13 GPRESSAVG: 1121700 718.577 -67.11 263.801 -58.7993 560.718 -24.4155 249.874 2.9683 -1252.3 ENERGY: 1121700 6442.3725 12227.4747 5030.7647 241.9835 -113895.9318 1519.9031 4.9727 0.0000 35556.3071 -52872.1536 311.5222 -88428.4607 -52689.2118 310.3018 -12016.6759 382.7286 454401.9931 5.1395 8.9978 SMD 1121800 -11.6428 -11.7575 1.24479 0 0 -492.244 PRESSURE: 1121800 -11609.6 218.643 539.791 218.643 -12122.5 -112.858 534.844 -100.402 -14030.3 GPRESSURE: 1121800 325.416 38.6188 261.015 115.855 298.991 -241.212 254.083 -127.469 -1541.83 PRESSAVG: 1121800 753.618 -108.422 212.774 -108.422 478.396 -50.365 209.731 -33.3505 -1226.28 GPRESSAVG: 1121800 759.603 -102.165 216.429 -109.753 475.697 -58.1178 208.616 -34.0687 -1235.48 ENERGY: 1121800 6431.1643 12286.5558 5043.6156 229.2079 -112920.4688 856.1174 3.9218 0.0000 35213.4566 -52856.4293 308.5184 -88069.8859 -52671.5571 309.9383 -12587.4597 -305.8093 455968.0972 1.9107 -0.0587 SMD 1121900 -11.2622 -11.6164 1.6772 0 0 -522.357 PRESSURE: 1121900 -11703.5 -36.8226 98.7038 -36.8226 -11475 -239.829 84.1291 -218.059 -13518.3 GPRESSURE: 1121900 712.735 -85.4155 28.5081 -97.6675 971.273 -165.478 -39.023 -208.756 -1069.17 PRESSAVG: 1121900 679.782 -42.0688 116.117 -42.0688 556.59 8.94546 105.144 24.5433 -1210.38 GPRESSAVG: 1121900 675.493 -42.87 129.869 -45.3705 555.844 7.05584 111.228 21.7645 -1207.89 ENERGY: 1121900 6412.6666 12243.3968 5041.9313 254.2296 -113368.1034 1209.9565 4.7487 0.0000 35278.2910 -52922.8828 309.0864 -88201.1738 -52736.8362 309.4599 -12232.2651 204.9467 454636.8522 8.6637 7.8143 SMD 1122000 -11.3047 -11.3769 1.25195 0 0 -492.881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1122000 -11977.6 25.9416 445.065 25.9416 -11950.6 -15.4794 440.458 -2.94632 -13166.2 GPRESSURE: 1122000 631.318 37.832 406.599 46.2395 482.094 -72.997 391.966 -158.268 -1230.06 PRESSAVG: 1122000 607.628 -70.6457 175.144 -70.6457 574.678 -24.4363 165.235 -9.41014 -1062.03 GPRESSAVG: 1122000 603.075 -78.6036 164.204 -68.0199 575.502 -21.6577 156.142 -9.43569 -1063.99 TIMING: 1122000 CPU: 26078.1, 0.0234367/step Wall: 26078.1, 0.0234367/step, 31.7567 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1122000 6475.7756 12179.6421 5056.7503 269.4718 -113339.2033 1122.8707 3.2761 0.0000 35373.5427 -52857.8740 309.9210 -88231.4166 -52673.0909 309.8956 -12364.8146 -38.8832 454399.2685 40.0918 38.1971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1122000 WRITING COORDINATES TO DCD FILE AT STEP 1122000 WRITING COORDINATES TO RESTART FILE AT STEP 1122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1122000 FINISHED WRITING RESTART VELOCITIES SMD 1122100 -11.3911 -11.3981 1.21799 0 0 -490.591 PRESSURE: 1122100 -11621.3 -59.1723 195.725 -59.1723 -11336.9 -202.4 197.492 -198.911 -13104.6 GPRESSURE: 1122100 901.303 -20.7199 324.487 168.802 939.024 -88.2592 229.127 -270.932 -1304.63 PRESSAVG: 1122100 674.935 46.2315 165.975 46.2315 458.99 -13.6127 166.856 -4.61818 -1156.06 GPRESSAVG: 1122100 670.993 65.1583 170.22 44.911 453.836 -5.45737 171.877 -5.91929 -1156.47 ENERGY: 1122100 6477.3379 12259.1321 5050.7015 258.4705 -113431.2430 1244.0236 1.6079 0.0000 35307.0354 -52832.9341 309.3383 -88139.9695 -52652.5771 310.7139 -12020.9146 178.5662 454698.9110 -7.3790 -10.5478 SMD 1122200 -10.7901 -11.2895 1.17939 0 0 -487.978 PRESSURE: 1122200 -11814.4 272.962 147.343 272.962 -11465.2 -182.966 145.976 -177.689 -12869.8 GPRESSURE: 1122200 606.643 96.9821 293.053 146.489 645.427 -177.968 150.243 -275.284 -1089.82 PRESSAVG: 1122200 571.819 28.4272 127.946 28.4272 517.883 37.4676 128.265 39.0705 -1085.79 GPRESSAVG: 1122200 576.993 17.0791 124.909 20.9918 518.715 25.9378 134.04 52.0034 -1088.53 ENERGY: 1122200 6438.5807 12229.6821 5053.4495 261.7344 -113507.0037 1357.1634 1.6797 0.0000 35245.9328 -52918.7811 308.8029 -88164.7138 -52737.6407 309.8916 -12049.8089 54.0848 455537.7795 1.3040 2.3931 SMD 1122300 -11.3732 -11.3649 0.779056 0 0 -460.233 PRESSURE: 1122300 -11809.6 71.7536 110.616 71.7536 -11847.4 56.0768 114.698 50.9544 -13062.3 GPRESSURE: 1122300 580.851 92.9167 109.682 254.515 254.263 30.1344 200.154 -29.7743 -862.786 PRESSAVG: 1122300 435.979 121.128 125.664 121.128 553.167 2.44201 120.786 4.30557 -1007 GPRESSAVG: 1122300 433.961 117.591 119.341 128.47 559.102 -0.871646 127.553 4.03493 -1002.81 ENERGY: 1122300 6539.2136 12253.1105 5071.5541 260.0380 -113492.4914 1256.6126 1.7188 0.0000 35179.6820 -52930.5618 308.2225 -88110.2438 -52744.6431 309.7475 -12239.7655 -9.2241 455569.0918 -5.9511 -3.2493 SMD 1122400 -11.0859 -10.9393 1.60682 0 0 -517.815 PRESSURE: 1122400 -11883.7 190.979 89.9567 190.979 -11772.8 -84.7312 95.0655 -83.7575 -12965.5 GPRESSURE: 1122400 389.487 235.713 124.961 261.711 326.318 -99.0967 147.322 6.6923 -998.844 PRESSAVG: 1122400 533.265 110.252 59.9187 110.252 546.976 84.3549 64.9622 82.6671 -1045.5 GPRESSAVG: 1122400 533.029 117.245 66.2607 123.832 549.172 95.4791 55.2027 74.5843 -1042.99 ENERGY: 1122400 6510.7632 12097.7041 5064.4446 243.4901 -113384.4811 1242.1276 0.9167 0.0000 35239.2479 -52985.7869 308.7444 -88225.0347 -52802.1535 308.7926 -12207.3298 -94.3460 454882.9042 11.5800 13.0699 SMD 1122500 -10.7907 -11.2235 1.85959 0 0 -535.446 PRESSURE: 1122500 -11473 -1.73188 139.76 -1.73188 -11624.6 -181.523 137.666 -182.88 -12982.5 GPRESSURE: 1122500 619.28 5.88923 183.877 -138.77 533.704 -134.875 129.957 39.1445 -803.401 PRESSAVG: 1122500 503.6 106.13 -58.7193 106.13 601.492 5.21539 -57.6282 5.73166 -1042.8 GPRESSAVG: 1122500 505.875 106.088 -58.9141 82.7976 604.154 0.395711 -53.4256 6.6709 -1048.27 ENERGY: 1122500 6401.7042 12169.6174 4987.1416 254.7803 -113385.6802 1146.8488 1.2689 0.0000 35384.4754 -53039.8437 310.0168 -88424.3191 -52851.7402 309.3181 -12026.7004 116.5274 454773.7894 20.7639 20.5870 SMD 1122600 -11.2189 -11.1576 1.72652 0 0 -526.27 PRESSURE: 1122600 -11752.6 17.2653 -121.328 17.2653 -11923.7 -193.819 -134.476 -191.287 -13148.2 GPRESSURE: 1122600 417.148 -13.5638 69.3091 -90.7052 444.795 -119.401 -9.08767 -101.801 -980.584 PRESSAVG: 1122600 596.199 88.0473 -45.9435 88.0473 489.779 82.1004 -51.4656 82.3045 -1066.6 GPRESSAVG: 1122600 598.736 97.2868 -34.0457 90.1109 488.803 72.5892 -54.0913 86.2352 -1064.05 ENERGY: 1122600 6480.0111 12278.8537 5067.1886 252.2190 -113526.0692 1199.4618 1.0292 0.0000 35195.9042 -53051.4017 308.3646 -88247.3058 -52869.0249 308.6276 -12274.8538 -39.5470 455332.8079 6.4578 7.8303 SMD 1122700 -10.9813 -11.2608 2.04873 0 0 -548.726 PRESSURE: 1122700 -11683.6 -453.197 147.801 -453.197 -11563.2 -59.1619 136.162 -49.2349 -12909.9 GPRESSURE: 1122700 659.495 -264.185 129.006 -273.284 681.485 124.182 -119.882 139.643 -898.9 PRESSAVG: 1122700 560.808 29.6795 118.237 29.6795 447.164 128.289 104.865 135.953 -1074.68 GPRESSAVG: 1122700 565.62 20.9325 102.524 34.47 442.587 139.135 101.506 141.347 -1075.16 ENERGY: 1122700 6418.0023 12184.5389 5068.6615 258.3880 -113648.2633 1425.9356 1.5077 0.0000 35318.1826 -52973.0467 309.4360 -88291.2293 -52790.7799 309.1783 -12052.2445 147.3600 454822.7390 -22.2365 -22.3186 SMD 1122800 -11.157 -11.1038 1.34672 0 0 -500.021 PRESSURE: 1122800 -11713.5 15.8749 277.644 15.8749 -11622.6 -188.182 260.893 -182.272 -12836.6 GPRESSURE: 1122800 718.759 49.769 -67.5319 187.582 706.352 -38.2883 138.321 -78.1657 -762.88 PRESSAVG: 1122800 644.571 42.8794 137.276 42.8794 382.383 51.8479 125.1 59.0283 -988.615 GPRESSAVG: 1122800 647.262 40.0429 130.901 48.0842 379.766 53.5108 125.665 51.1487 -990.539 ENERGY: 1122800 6411.4410 12177.3948 5033.6517 251.8701 -113487.0480 1154.4201 1.8429 0.0000 35412.6933 -53043.7340 310.2640 -88456.4273 -52859.5047 309.5163 -12057.5481 220.7438 454535.5858 12.7796 12.1632 SMD 1122900 -10.9021 -11.2593 1.36163 0 0 -501.126 PRESSURE: 1122900 -12068.5 105.768 -354.262 105.768 -12232.7 284.527 -369.26 291.148 -12951.1 GPRESSURE: 1122900 546.714 7.00469 -369.536 49.4964 306.154 310.537 -156.133 204.693 -915.661 PRESSAVG: 1122900 552.297 90.5828 40.1181 90.5828 582.082 64.256 27.6493 70.2731 -1068.85 GPRESSAVG: 1122900 550.018 94.5079 59.3252 77.0688 584.566 59.8068 32.2709 57.7865 -1067 ENERGY: 1122900 6512.4048 12352.6027 5014.2624 239.1370 -113714.8239 1346.1034 1.0086 0.0000 35179.2525 -53070.0525 308.2187 -88249.3049 -52884.3674 310.2099 -12417.4321 -20.9311 454336.0400 21.8432 22.5272 SMD 1123000 -11.2009 -11.293 1.32886 0 0 -498.919 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1123000 -11569.9 177.784 -107.585 177.784 -11490.6 156.688 -132.088 165.149 -12700.2 GPRESSURE: 1123000 962.343 214.055 -176.768 129.404 801.393 121.832 -150.496 -27.0436 -608.69 PRESSAVG: 1123000 490.566 131.467 -92.4479 131.467 498.669 39.1833 -113.859 44.3541 -968.425 GPRESSAVG: 1123000 483.976 134.49 -105.926 136.873 505.602 33.7745 -107.53 51.3548 -977.011 TIMING: 1123000 CPU: 26101.6, 0.0234719/step Wall: 26101.6, 0.0234719/step, 31.7979 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1123000 6427.8958 12304.8029 5124.7821 269.3421 -113754.1894 1386.2844 1.6822 0.0000 35133.2871 -53106.1129 307.8160 -88239.4000 -52919.3906 309.6842 -11920.2277 385.0153 454505.9823 6.9368 4.1890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1123000 WRITING COORDINATES TO DCD FILE AT STEP 1123000 WRITING COORDINATES TO RESTART FILE AT STEP 1123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1123000 FINISHED WRITING RESTART VELOCITIES SMD 1123100 -10.8764 -11.2724 1.46198 0 0 -508.238 PRESSURE: 1123100 -11906 99.3022 -83.6912 99.3022 -11781.8 -126.58 -101.767 -120.824 -12880.6 GPRESSURE: 1123100 483.512 296.286 -129.669 54.5529 432.103 -227.165 -141.001 -252.358 -1124.7 PRESSAVG: 1123100 592.314 182.8 8.28477 182.8 443.892 -31.3185 -12.6036 -21.6007 -1022.06 GPRESSAVG: 1123100 589.782 188.089 2.63239 174.039 429.311 -29.9477 -18.8872 -19.0709 -1017.6 ENERGY: 1123100 6393.3009 12291.9864 5063.3779 246.4986 -113260.0225 1079.9561 1.5052 0.0000 35208.8807 -52974.5167 308.4783 -88183.3974 -52784.4978 308.7384 -12189.4529 -69.6964 456111.5446 4.7170 0.4975 SMD 1123200 -10.9094 -11.4184 1.55975 0 0 -515.1 PRESSURE: 1123200 -11996.7 120.529 208.851 120.529 -12230.3 -81.3679 194.63 -69.0172 -12888.6 GPRESSURE: 1123200 380.716 253.905 5.24882 5.49814 457.017 -81.6779 2.70499 -89.9989 -968.91 PRESSAVG: 1123200 503.194 115.114 19.1536 115.114 467.765 14.2412 2.56619 26.0513 -984.754 GPRESSAVG: 1123200 509.019 110.432 32.0293 119.903 473.601 13.0379 -4.38585 31.5384 -983.208 ENERGY: 1123200 6444.4538 12205.8208 5066.0216 232.4042 -113775.0046 1395.2546 2.1803 0.0000 35494.8732 -52933.9959 310.9840 -88428.8691 -52746.4166 309.7347 -12371.8672 -43.7255 456806.3762 -4.5983 -0.1960 SMD 1123300 -11.2338 -11.4465 1.63289 0 0 -520.251 PRESSURE: 1123300 -11708.6 444.418 588.866 444.418 -12364.1 -107.276 574.055 -89.1895 -12445.9 GPRESSURE: 1123300 358.383 290.037 288.634 222.867 255.973 -63.0528 631.763 -86.4824 -738.619 PRESSAVG: 1123300 510.287 130.914 73.3146 130.914 331.52 -7.64392 54.1577 6.10435 -905.464 GPRESSAVG: 1123300 506.351 124.238 70.4537 133.357 343.11 -10.1662 69.0009 9.67195 -912.491 ENERGY: 1123300 6481.2945 12341.1960 5028.9229 268.5703 -113646.0317 1241.0345 1.5845 0.0000 35355.6990 -52927.7298 309.7646 -88283.4289 -52740.7712 310.4430 -12172.8674 -41.4208 456272.9673 -21.2192 -21.0102 SMD 1123400 -11.1339 -11.3747 1.62531 0 0 -519.794 PRESSURE: 1123400 -11383.9 571.952 -6.91878 571.952 -12070.8 -183.821 -11.9912 -174.569 -12778.6 GPRESSURE: 1123400 544.33 229.162 163.921 286.365 350.308 -112.014 -67.3272 -208.259 -829.549 PRESSAVG: 1123400 645.566 88.9615 48.3135 88.9615 463.816 -46.6978 36.6931 -32.2188 -1053 GPRESSAVG: 1123400 641.841 91.8166 50.7987 79.5893 460.265 -35.3862 13.5585 -43.1706 -1051.74 ENERGY: 1123400 6264.6011 12318.3198 5027.9937 241.5747 -113651.5644 1334.3080 1.0793 0.0000 35441.8282 -53021.8596 310.5193 -88463.6878 -52826.1089 310.3454 -12077.7874 21.6962 455890.7841 18.7943 16.7886 SMD 1123500 -11.418 -11.5048 2.0203 0 0 -547.307 PRESSURE: 1123500 -12136.2 256.108 46.416 256.108 -11813.7 -221.708 34.6623 -206.201 -12569.4 GPRESSURE: 1123500 209.809 54.647 219.634 185.36 479.639 -112.421 16.1776 -272.951 -830.716 PRESSAVG: 1123500 610.17 153.915 56.0747 153.915 477.395 5.06638 47.5913 16.764 -1109.5 GPRESSAVG: 1123500 619.651 143.394 60.8194 160.958 469.754 -4.00934 55.5564 27.6217 -1098.98 ENERGY: 1123500 6390.4617 12219.0995 5082.7730 253.7479 -113529.2299 1264.4090 1.7347 0.0000 35290.0835 -53026.9206 309.1898 -88317.0041 -52833.2991 309.1628 -12173.0933 -47.0891 455973.6532 -7.3131 -3.1928 SMD 1123600 -11.2863 -11.6679 1.48315 0 0 -510.056 PRESSURE: 1123600 -11840.4 512.967 104.555 512.967 -12288.5 631.463 87.7095 646.811 -12835.3 GPRESSURE: 1123600 475.986 443.38 191.314 409.294 277.729 477.385 -44.7239 304.921 -942.931 PRESSAVG: 1123600 525.349 173.621 256.657 173.621 426.916 -18.1987 241.338 -2.46675 -986.296 GPRESSAVG: 1123600 521.934 181.871 248.046 174.571 430.845 -20.8645 237.714 -17.446 -989.355 ENERGY: 1123600 6496.3822 12189.0236 5070.3016 239.7920 -113417.7135 1144.5072 1.5476 0.0000 35232.9286 -53043.2307 308.6890 -88276.1593 -52858.2292 308.7924 -12321.3840 -63.0719 454775.7333 -11.3439 -12.1921 SMD 1123700 -11.0841 -11.4242 1.31085 0 0 -498.154 PRESSURE: 1123700 -12019.5 380.357 86.322 380.357 -11655 357.113 80.2593 374.965 -13285.6 GPRESSURE: 1123700 569.86 282.349 18.3313 310.445 533.728 30.6657 58.8837 262.167 -1054.3 PRESSAVG: 1123700 601.197 193.207 125.334 193.207 478.309 85.3085 113.063 103.52 -958.549 GPRESSAVG: 1123700 605.711 193.555 132.743 201.29 468.99 96.8963 111.582 102.633 -961.411 ENERGY: 1123700 6344.7654 12290.9176 5035.5944 248.5352 -113045.6397 1014.7459 3.0520 0.0000 35133.6361 -52974.3931 307.8191 -88108.0292 -52783.6898 309.0928 -12320.0138 16.4292 455353.2755 40.3187 37.7634 SMD 1123800 -11.123 -11.6105 1.21424 0 0 -491.511 PRESSURE: 1123800 -11834.9 385.391 10.0642 385.391 -10992.2 99.6612 9.4961 101.294 -12724.3 GPRESSURE: 1123800 443.981 300.643 59.0132 294.927 815.901 25.1771 -66.4448 94.3886 -744.588 PRESSAVG: 1123800 566.233 165.188 122.876 165.188 338.807 29.1561 119.832 42.3783 -1056.76 GPRESSAVG: 1123800 561.049 160.51 118.088 163.896 342.528 20.8404 129.92 39.3028 -1055.98 ENERGY: 1123800 6421.1958 12332.3573 5061.8115 241.0885 -113400.8417 1244.6458 2.0022 0.0000 35158.4868 -52939.2539 308.0368 -88097.7407 -52761.0654 308.8805 -11850.4777 171.7646 454704.2358 -50.5734 -50.8018 SMD 1123900 -11.2643 -11.3975 1.2459 0 0 -493.781 PRESSURE: 1123900 -11086.4 590.817 395.592 590.817 -11272.5 -43.823 400.491 -50.0383 -12941.6 GPRESSURE: 1123900 869.913 483.794 163.738 252.895 658.296 -101.087 118.363 87.1463 -1079.57 PRESSAVG: 1123900 468.502 186.643 105.686 186.643 569.96 -46.9573 108.443 -48.5773 -1033.96 GPRESSAVG: 1123900 462.727 184.664 98.0943 188.181 574.712 -46.0784 104.857 -39.9857 -1035.74 ENERGY: 1123900 6382.1830 12164.7809 5016.1471 267.2946 -113130.7942 1176.6075 1.8254 0.0000 35228.0647 -52893.8910 308.6464 -88121.9557 -52713.4705 309.1928 -11766.8366 149.5474 455550.2539 1.4994 0.5651 SMD 1124000 -11.3548 -11.6472 1.17828 0 0 -489.152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1124000 -12335.1 85.7797 -97.7661 85.7797 -12163.2 188.652 -88.8689 180.029 -13262.8 GPRESSURE: 1124000 109.019 -96.9901 -239.438 49.4491 104.215 -21.8396 -245.634 135.746 -1553.01 PRESSAVG: 1124000 539.817 113.41 81.8863 113.41 543.161 44.4253 88.2066 39.5041 -1022.94 GPRESSAVG: 1124000 546.67 124.498 86.4625 103.674 543.211 53.1847 86.9759 42.303 -1020.2 TIMING: 1124000 CPU: 26124.9, 0.0233345/step Wall: 26124.9, 0.0233345/step, 31.6052 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1124000 6386.0947 12213.4571 5074.2411 282.7988 -113359.2234 1234.0319 1.9728 0.0000 35298.9769 -52867.6501 309.2677 -88166.6270 -52677.7541 308.8318 -12587.0059 -446.5911 457396.5686 20.0124 23.2258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1124000 WRITING COORDINATES TO DCD FILE AT STEP 1124000 WRITING COORDINATES TO RESTART FILE AT STEP 1124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1124000 FINISHED WRITING RESTART VELOCITIES SMD 1124100 -11.2855 -11.7696 1.98196 0 0 -545.06 PRESSURE: 1124100 -11251 416.22 273.603 416.22 -11300.1 -19.1314 279.509 -22.0703 -12340.6 GPRESSURE: 1124100 1114.2 235.1 261.738 349.058 1139.32 107.817 101.14 203.225 -119.08 PRESSAVG: 1124100 588.816 197.185 57.0211 197.185 482.819 10.4401 65.6415 2.59143 -1145.62 GPRESSAVG: 1124100 594.739 192.382 59.8731 203.527 482.963 5.12036 62.4262 -3.33183 -1145.12 ENERGY: 1124100 6373.4642 12343.8887 4998.0510 271.8072 -113437.3788 1474.1771 2.2641 0.0000 35085.9404 -52887.7862 307.4012 -87973.7265 -52708.3464 309.1623 -11630.5769 711.4810 455236.9839 -24.6628 -22.4743 SMD 1124200 -10.9973 -11.6079 1.71972 0 0 -526.909 PRESSURE: 1124200 -12083.5 453.073 281.511 453.073 -11878.9 -294.353 290.468 -298.441 -13493.4 GPRESSURE: 1124200 343.914 143.357 -88.2218 125.616 296.915 -42.3035 101.543 8.67674 -1287.61 PRESSAVG: 1124200 511.581 139.655 90.1974 139.655 509.712 -27.7247 97.5237 -31.9035 -1023.76 GPRESSAVG: 1124200 504.179 146.886 86.9444 135.415 513.172 -30.8314 98.5917 -28.5875 -1028.54 ENERGY: 1124200 6416.4334 12313.4391 5011.6254 253.0540 -113357.2388 1138.8484 1.1341 0.0000 35239.9550 -52982.7493 308.7506 -88222.7043 -52788.2915 309.0370 -12485.2724 -215.5950 456144.0076 -0.8233 -3.7311 LDB: ============= START OF LOAD BALANCING ============== 26173.9 LDB: ============== END OF LOAD BALANCING =============== 26173.9 SMD 1124300 -11.0747 -11.4471 1.37976 0 0 -503.358 PRESSURE: 1124300 -11649.7 382.657 331.234 382.657 -11304.2 330.543 342.825 325.448 -13475.7 GPRESSURE: 1124300 522.863 167.374 136.188 145.827 761.922 220.622 270.592 117.635 -1249.15 PRESSAVG: 1124300 603.262 155.074 47.9978 155.074 528.569 -15.6831 62.3769 -19.664 -1068.7 GPRESSAVG: 1124300 591.161 147.925 48.7561 159.578 524.388 -17.7496 74.9266 -16.2356 -1067.5 ENERGY: 1124300 6309.4377 12424.4108 5010.0648 253.8896 -113226.3177 1188.7869 0.7975 0.0000 35117.6089 -52921.3216 307.6786 -88038.9305 -52733.6886 309.0600 -12143.1793 11.8791 455996.3340 21.0439 16.0164 LDB: ============= START OF LOAD BALANCING ============== 26176.3 LDB: TIME 26176.3 LOAD: AVG 1.5399 MAX 1.5795 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25905 LDB: TIME 26176.3 LOAD: AVG 1.5399 MAX 1.5795 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25905 LDB: ============== END OF LOAD BALANCING =============== 26176.3 SMD 1124400 -11.1398 -11.157 1.43801 0 0 -507.475 PRESSURE: 1124400 -11797.3 111.573 4.91027 111.573 -11447 116.18 4.82756 123.448 -13325.1 GPRESSURE: 1124400 366.301 128.921 -20.6265 -48.6161 690.603 -96.8117 -108.788 -44.8664 -1316.55 PRESSAVG: 1124400 429.738 132.475 118.859 132.475 743.593 53.3652 123.696 55.9132 -1068.99 GPRESSAVG: 1124400 443.104 135.776 107.645 140.191 737.363 54.3676 120.134 49.4308 -1066.73 ENERGY: 1124400 6393.6888 12313.7797 5021.9886 250.3462 -113505.5330 1193.7834 1.4014 0.0000 35303.6109 -53026.9339 309.3083 -88330.5448 -52843.0599 309.1660 -12189.8057 -86.5500 455068.2138 34.7813 37.9128 SMD 1124500 -10.9113 -11.3099 1.32341 0 0 -499.583 PRESSURE: 1124500 -11079.7 -101.6 255.396 -101.6 -12050.9 -304.289 250.931 -304.386 -13256.4 GPRESSURE: 1124500 767.78 -31.4497 163.206 -70.6155 478.853 -307.044 314.762 -197.997 -1301.65 PRESSAVG: 1124500 526.821 133.849 161.663 133.849 651.41 -28.8885 157.87 -26.3864 -1234.61 GPRESSAVG: 1124500 516.353 144.342 175.686 124.729 663.793 -20.4659 149.969 -21.4229 -1236.13 ENERGY: 1124500 6433.6940 12279.6423 5042.1346 264.7243 -113444.1177 1130.8820 1.5278 0.0000 35273.4638 -53018.0490 309.0442 -88291.5128 -52823.8727 309.6813 -12129.0240 -18.3380 454926.2126 -18.7934 -18.6604 SMD 1124600 -11.1076 -11.361 1.86607 0 0 -537.355 PRESSURE: 1124600 -11267.1 205.117 479.122 205.117 -11581.2 -51.9227 480.045 -56.6715 -13160.1 GPRESSURE: 1124600 808.678 326.767 195.917 353.48 696.629 -114.591 276.546 -78.8907 -989.443 PRESSAVG: 1124600 502.741 62.8752 86.5697 62.8752 633.252 67.799 84.6741 67.3056 -985.659 GPRESSAVG: 1124600 508.559 51.0734 83.8692 65.9444 625.412 66.1035 87.3379 80.6882 -985.558 ENERGY: 1124600 6487.6386 12146.5896 5029.3542 256.4783 -113193.5862 1243.6680 1.2426 0.0000 34970.5752 -53058.0398 306.3904 -88028.6150 -52881.1211 308.5619 -12002.8296 171.9548 456100.9021 50.1113 49.4708 SMD 1124700 -11.3547 -11.4513 1.7621 0 0 -530.202 PRESSURE: 1124700 -11368.7 -90.4282 243.651 -90.4282 -11424.9 117.986 251.837 118.325 -13616.8 GPRESSURE: 1124700 686.276 107.788 348.99 65.8908 866.097 291.007 359.188 131.635 -1305.67 PRESSAVG: 1124700 466.66 47.9789 96.714 47.9789 674.919 78.4901 99.6615 75.254 -1134.02 GPRESSAVG: 1124700 468.308 39.5039 91.7093 47.0046 671.299 81.7437 103.618 62.6847 -1130.87 ENERGY: 1124700 6470.5298 12191.8356 4980.3748 240.6903 -113599.0590 1432.5120 0.4956 0.0000 35316.8917 -52965.7293 309.4246 -88282.6209 -52780.1834 308.5946 -12136.8232 82.2330 455433.2918 2.5189 2.9115 SMD 1124800 -11.2538 -11.6854 1.69852 0 0 -525.854 PRESSURE: 1124800 -11326.4 -139.643 -131.574 -139.643 -11834.7 59.7605 -125.947 64.1089 -13511.5 GPRESSURE: 1124800 594.235 -41.8798 -54.2956 84.5513 317.886 158.802 140.535 68.3846 -1211.37 PRESSAVG: 1124800 529.565 84.2648 127.242 84.2648 678.295 52.5711 133.974 57.4602 -1154.88 GPRESSAVG: 1124800 522.823 96.3809 130.311 81.6379 675.133 39.8468 131.135 46.1816 -1147.74 ENERGY: 1124800 6352.5074 12382.9143 5057.0137 250.1745 -113101.9402 978.1205 0.3731 0.0000 35124.4258 -52956.4110 307.7384 -88080.8367 -52769.8658 309.7041 -12224.1907 -99.7503 456390.3886 17.6610 16.7381 SMD 1124900 -11.1106 -11.5417 1.58711 0 0 -518.182 PRESSURE: 1124900 -11643 -6.39171 144.04 -6.39171 -11204.7 -107.395 155.12 -104.89 -13100.5 GPRESSURE: 1124900 578.838 -130.239 85.963 72.1442 867.716 -3.92264 112.394 -99.2282 -1031.72 PRESSAVG: 1124900 522.734 -43.3911 192.657 -43.3911 557.363 -130.581 198.72 -126.356 -1149.33 GPRESSAVG: 1124900 524.894 -48.9651 197.437 -34.7361 559.744 -125.143 194.507 -118.208 -1152.34 ENERGY: 1124900 6517.9192 12245.3769 5042.0098 261.8355 -113553.1897 1195.7932 1.1476 0.0000 35313.9053 -52975.2023 309.3985 -88289.1076 -52793.6481 308.7325 -11982.7311 138.2783 455624.5433 -23.0777 -22.5681 SMD 1125000 -10.9193 -11.6972 1.45168 0 0 -508.842 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1125000 -11894.1 136.489 78.7303 136.489 -11461.9 84.917 86.262 85.1027 -12928.3 GPRESSURE: 1125000 391.113 46.5503 154.352 -26.7842 542.034 128.188 51.148 112.84 -1044.36 PRESSAVG: 1125000 539.951 46.3304 111.201 46.3304 678.855 -22.8068 123.339 -22.4113 -1102.98 GPRESSAVG: 1125000 549.855 39.7681 106.735 36.4644 683.59 -17.7906 122.7 -20.6093 -1109.11 TIMING: 1125000 CPU: 26148.1, 0.023246/step Wall: 26148.1, 0.023246/step, 31.479 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1125000 6434.9118 12335.9677 5055.6357 261.7599 -113328.6978 1049.4494 1.0646 0.0000 35067.6606 -53122.2480 307.2410 -88189.9086 -52943.7667 310.0440 -12094.7817 -37.0694 454993.2564 38.6084 41.4433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1125000 WRITING COORDINATES TO DCD FILE AT STEP 1125000 WRITING COORDINATES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART VELOCITIES SMD 1125100 -11.3347 -11.3574 1.04655 0 0 -480.764 PRESSURE: 1125100 -11405.1 -106.131 100.14 -106.131 -10684.5 -95.2592 98.8714 -77.36 -12613.9 GPRESSURE: 1125100 901.711 184.877 -97.5985 37.8033 1130.11 -109.37 105.105 -174.53 -654.802 PRESSAVG: 1125100 500.211 39.8651 130.64 39.8651 490.585 -41.6516 132.774 -30.8942 -1062.03 GPRESSAVG: 1125100 492.707 38.2646 135.215 54.8719 487.951 -53.7994 130.159 -27.722 -1056.53 ENERGY: 1125100 6385.1528 12360.7662 5019.1225 268.3424 -113377.1513 1060.0814 2.0549 0.0000 35152.4977 -53129.1334 307.9843 -88281.6311 -52939.2781 309.3616 -11567.8079 459.0053 454785.1236 -23.7444 -25.2922 SMD 1125200 -10.6961 -11.4569 1.58494 0 0 -518.24 PRESSURE: 1125200 -12026 -126.728 -115.563 -126.728 -11344.2 55.1714 -125.623 69.0809 -13058.1 GPRESSURE: 1125200 712.78 14.8373 -249.067 12.9032 999.419 11.7825 -146.174 123.986 -1012.73 PRESSAVG: 1125200 387.144 55.5531 54.1817 55.5531 607.814 -5.39584 45.3572 12.1033 -1021.17 GPRESSAVG: 1125200 389.419 74.8455 42.2533 46.4119 612.343 6.78722 47.1244 5.11022 -1015.17 ENERGY: 1125200 6529.6726 12198.3426 4979.2019 246.1920 -113526.0248 1319.3151 2.7707 0.0000 35207.7003 -53042.8297 308.4680 -88250.5300 -52856.3310 309.4122 -12142.7847 233.1568 454928.2085 -8.7377 -4.4685 SMD 1125300 -11.2516 -11.5427 1.19255 0 0 -491.046 PRESSURE: 1125300 -12822.1 -91.1587 -70.7423 -91.1587 -12518.8 8.48712 -79.9663 22.276 -13987.2 GPRESSURE: 1125300 -70.621 -27.1675 -160.631 -81.1568 -160.101 16.2685 -55.2014 137.947 -1835.85 PRESSAVG: 1125300 592.279 50.9104 165.803 50.9104 615.183 -48.0421 153.695 -34.6279 -1218.65 GPRESSAVG: 1125300 587.731 34.9553 169.102 41.9383 619.666 -56.5234 155.183 -30.8719 -1218.62 ENERGY: 1125300 6502.3015 12251.7929 4981.5371 229.3716 -113332.9384 1051.6824 1.8821 0.0000 35261.0788 -53053.2919 308.9356 -88314.3708 -52870.8549 309.5766 -13109.3634 -688.8571 455500.9631 -3.7294 -3.7407 SMD 1125400 -11.5691 -11.3901 1.16391 0 0 -489.126 PRESSURE: 1125400 -11751.6 363.985 218.547 363.985 -11468.3 3.35138 216.954 13.1946 -13578.9 GPRESSURE: 1125400 774.118 359.615 160.701 316.975 642.999 31.1843 204.975 88.6585 -1382.27 PRESSAVG: 1125400 579.276 79.7849 96.9983 79.7849 684.582 -36.6281 93.5715 -24.8387 -1246.07 GPRESSAVG: 1125400 577.495 67.3479 108.838 92.2205 685.624 -22.8649 90.973 -32.3382 -1251.11 ENERGY: 1125400 6364.9847 12234.5782 5021.5034 236.4121 -113406.4794 1246.9528 1.3652 0.0000 35259.7556 -53040.9275 308.9240 -88300.6831 -52849.1398 309.0053 -12266.2925 11.6154 454787.3034 5.9293 4.0019 SMD 1125500 -11.4101 -11.6173 1.27435 0 0 -496.869 PRESSURE: 1125500 -12076.7 -43.4993 52.2148 -43.4993 -11735.5 160.075 50.2186 171.379 -13497.9 GPRESSURE: 1125500 569.786 84.3709 133.419 6.8691 639.454 101.359 334.049 43.328 -1117.95 PRESSAVG: 1125500 627.535 136.32 -0.432519 136.32 692.298 -60.4207 -4.26349 -50.714 -1274.55 GPRESSAVG: 1125500 626.259 157.955 -0.098541 131.845 696.602 -58.321 12.7318 -43.9018 -1283.33 ENERGY: 1125500 6389.5240 12356.7210 5039.7195 247.0836 -113428.6604 976.4391 1.4571 0.0000 35337.4056 -53080.3105 309.6044 -88417.7162 -52892.9845 309.1054 -12436.6852 30.4316 454744.2550 15.0948 13.1775 SMD 1125600 -10.9727 -11.6109 1.11676 0 0 -485.989 PRESSURE: 1125600 -11852.1 127.408 66.6259 127.408 -11824.8 -27.983 64.4043 -11.5572 -13628.6 GPRESSURE: 1125600 650.797 -44.2006 31.4732 -194.479 545.686 150.675 148.305 107.239 -1403.28 PRESSAVG: 1125600 583.873 170.607 110.835 170.607 681.935 -23.9677 109.575 -11.5674 -1234.22 GPRESSAVG: 1125600 585.293 167.137 99.0193 163.404 673.963 -35.7681 100.333 -23.2908 -1231.52 ENERGY: 1125600 6396.0916 12400.9858 5033.3665 230.2621 -113702.0464 1300.5824 1.8251 0.0000 35226.3288 -53112.6042 308.6312 -88338.9330 -52925.4716 309.6496 -12435.1537 -68.9334 454619.2757 10.5280 9.2446 SMD 1125700 -11.3553 -11.4018 1.22417 0 0 -493.521 PRESSURE: 1125700 -11076.7 93.5768 679.539 93.5768 -12073.3 31.8141 675.51 41.875 -13881.5 GPRESSURE: 1125700 688.86 8.25057 403.048 31.6262 182.918 54.8901 413.166 215.461 -1796.52 PRESSAVG: 1125700 728.43 76.2478 67.2502 76.2478 562.511 -90.2697 61.4384 -77.9856 -1238.11 GPRESSAVG: 1125700 724.26 74.0683 59.4171 77.2954 561.579 -89.8058 70.668 -70.8916 -1241.31 ENERGY: 1125700 6344.5602 12289.7821 5082.5559 248.8784 -113329.0779 1125.6897 1.1205 0.0000 35081.5177 -53154.9734 307.3624 -88236.4911 -52967.1800 309.1963 -12343.8572 -308.2486 455668.0656 17.6112 14.8424 SMD 1125800 -11.4467 -11.4129 1.40063 0 0 -505.851 PRESSURE: 1125800 -11538.4 147.792 109.498 147.792 -11967.1 -78.1986 114.4 -74.006 -13061.9 GPRESSURE: 1125800 707.139 84.1618 19.5711 214.214 486.293 44.9945 187.551 126.193 -1302.46 PRESSAVG: 1125800 685.76 -47.2462 110.284 -47.2462 627.964 46.327 110.444 55.6725 -1237.59 GPRESSAVG: 1125800 689.796 -48.3716 116.48 -34.9457 633.046 46.8797 100.7 59.7108 -1235.38 ENERGY: 1125800 6380.3254 12274.8113 5031.0884 245.2136 -113577.2009 1260.7025 1.3037 0.0000 35237.1255 -53146.6307 308.7258 -88383.7562 -52964.0492 308.9566 -12189.1103 -36.3422 455011.0313 25.3781 29.1550 SMD 1125900 -11.4002 -11.3981 1.73359 0 0 -529.054 PRESSURE: 1125900 -10993.4 -67.025 79.893 -67.025 -11395.8 -25.0879 90.2171 -27.3567 -12637.7 GPRESSURE: 1125900 1167.66 -28.3424 11.6145 9.59816 815.037 -101.12 123.311 -36.4936 -681.484 PRESSAVG: 1125900 571.813 -79.5275 139.171 -79.5275 537.798 -23.6632 149.297 -22.1682 -1142.57 GPRESSAVG: 1125900 575.553 -59.4339 141.463 -87.0253 531.623 -26.0185 153.34 -30.342 -1138.55 ENERGY: 1125900 6474.2252 12216.1872 5036.4497 243.8285 -113409.6542 1337.1506 0.9403 0.0000 34919.8519 -53181.0208 305.9460 -88100.8728 -53002.7552 308.4850 -11675.6272 433.7360 455362.1397 -10.9865 -10.4563 SMD 1126000 -11.7709 -11.3906 1.58715 0 0 -518.949 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1126000 -11193.7 -62.8969 541.111 -62.8969 -11897.1 157.768 556.399 166.342 -13254.2 GPRESSURE: 1126000 804.454 -92.8676 206.391 -101.745 549.949 161.156 352.836 143.435 -1217.28 PRESSAVG: 1126000 758.157 -30.521 107.014 -30.521 521.865 -44.2074 119.641 -41.2831 -1255.53 GPRESSAVG: 1126000 760.674 -43.7036 116.817 -42.7812 528.007 -42.174 110.297 -55.1714 -1257.29 TIMING: 1126000 CPU: 26171.5, 0.023372/step Wall: 26171.5, 0.023372/step, 31.6431 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1126000 6402.3890 12248.9711 4997.1351 256.5325 -113572.7145 1156.0452 0.6695 0.0000 35410.2813 -53100.6907 310.2429 -88510.9720 -52911.1900 309.0453 -12114.9940 45.7078 455692.3578 8.1636 10.4650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1126000 WRITING COORDINATES TO DCD FILE AT STEP 1126000 WRITING COORDINATES TO RESTART FILE AT STEP 1126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1126000 FINISHED WRITING RESTART VELOCITIES SMD 1126100 -11.2625 -11.6489 1.75482 0 0 -530.668 PRESSURE: 1126100 -11551.5 -423.554 375.004 -423.554 -11376.8 -135.142 376.79 -121.557 -13420.2 GPRESSURE: 1126100 846.475 -347.294 267.409 -263.57 1133.81 -102.319 127.161 68.8879 -1218.19 PRESSAVG: 1126100 670.661 -130.998 -29.4957 -130.998 668.965 -22.3907 -20.4547 -8.85845 -1280.48 GPRESSAVG: 1126100 675.357 -131.264 -33.5656 -113.516 664.715 -30.9078 -15.0305 13.0243 -1276.13 ENERGY: 1126100 6359.0673 12275.1161 4978.8694 259.9597 -113429.3500 1175.0771 0.4077 0.0000 35153.3004 -53227.5524 307.9914 -88380.8528 -53040.9852 308.9416 -12116.1890 254.0298 455589.5345 19.7169 21.3138 SMD 1126200 -11.3885 -11.1882 1.45453 0 0 -509.873 PRESSURE: 1126200 -11287.3 -82.7169 -79.0104 -82.7169 -11576.1 -143.868 -77.851 -135.304 -13039.7 GPRESSURE: 1126200 1056.12 58.9539 -176.629 55.8618 887.405 -123.007 -194.839 -247.469 -789.522 PRESSAVG: 1126200 731.621 -55.1216 63.392 -55.1216 506.369 -40.7203 64.3744 -32.5954 -1220.88 GPRESSAVG: 1126200 715.478 -49.3112 56.9753 -64.8149 506.471 -37.3449 72.3298 -41.7829 -1219.92 ENERGY: 1126200 6333.7344 12231.3980 5081.6522 254.9157 -113560.6941 1405.2238 0.2475 0.0000 35048.6228 -53204.8996 307.0742 -88253.5224 -53016.0473 308.7090 -11967.6989 384.6679 455216.2865 5.7019 0.6779 SMD 1126300 -11.5799 -11.5019 2.0472 0 0 -551.121 PRESSURE: 1126300 -11122.4 -129.859 -10.247 -129.859 -11465.5 380.428 -10.2823 385.214 -12886.1 GPRESSURE: 1126300 1042 44.3132 23.1626 70.0476 1050.81 125.604 -1.85109 226.67 -721.848 PRESSAVG: 1126300 710.078 -0.670555 127.065 -0.670555 599.326 -32.1943 128.832 -26.8852 -1303.33 GPRESSAVG: 1126300 704.573 3.18863 130.643 -3.52482 594.301 -28.9133 124.214 -26.0894 -1304.33 ENERGY: 1126300 6357.9186 12161.9975 4959.9640 247.7057 -113738.7070 1524.6299 0.9570 0.0000 35260.5546 -53224.9798 308.9310 -88485.5343 -53039.7667 308.9994 -11824.6595 456.9855 454664.3646 2.0243 -1.8175 SMD 1126400 -11.3288 -11.5018 1.48766 0 0 -512.315 PRESSURE: 1126400 -11548.4 200.376 116.911 200.376 -11710.6 458.482 97.5352 455.957 -13554.7 GPRESSURE: 1126400 654.176 179.817 -37.3973 144.952 537.223 207.184 -20.0036 318.04 -1151.4 PRESSAVG: 1126400 775.382 129.002 16.9838 129.002 506.257 108.585 9.42321 108.033 -1259.38 GPRESSAVG: 1126400 782.414 114.366 15.8112 125.692 507.635 104.694 -0.807203 108.693 -1254.43 ENERGY: 1126400 6387.1752 12284.0636 4967.7220 258.2559 -113418.1688 1212.3581 1.9104 0.0000 35029.8608 -53276.8229 306.9099 -88306.6837 -53093.2491 308.7980 -12271.2131 13.3344 454588.6318 7.4183 11.8728 SMD 1126500 -11.3662 -11.7252 1.614 0 0 -521.162 PRESSURE: 1126500 -11496.8 62.8969 8.76309 62.8969 -12116.9 -22.4122 1.71329 -13.0886 -14224 GPRESSURE: 1126500 317.945 192.976 3.57779 -4.24002 -3.62842 127.525 5.13663 89.1519 -2026.24 PRESSAVG: 1126500 601.208 94.6803 -49.282 94.6803 451.035 42.6386 -63.5646 47.3043 -1126.7 GPRESSAVG: 1126500 612.466 91.6842 -40.9245 93.9306 453.991 45.5504 -59.2061 48.8048 -1136.82 ENERGY: 1126500 6352.0014 12313.7968 4988.7534 253.0340 -113001.2400 826.3723 0.7535 0.0000 35062.9453 -53203.5832 307.1997 -88266.5285 -53015.5149 308.5292 -12612.5342 -570.6421 455349.6025 -24.8177 -23.4557 SMD 1126600 -10.9004 -11.6857 1.94558 0 0 -544.269 PRESSURE: 1126600 -11532.1 278.869 104.798 278.869 -11763.2 167.306 99.0951 176.874 -14105.4 GPRESSURE: 1126600 759.559 366.885 309.851 -26.6918 419.487 114.508 8.74225 269.457 -1718.11 PRESSAVG: 1126600 625.264 87.6581 57.1091 87.6581 613.88 51.6303 47.4482 63.8947 -1305.47 GPRESSAVG: 1126600 618.076 93.4468 47.2618 81.0732 613.775 58.7176 58.7469 64.8401 -1305.05 ENERGY: 1126600 6365.0145 12200.0449 4990.9720 243.6195 -113342.3317 1102.5674 2.0822 0.0000 35098.5758 -53339.4555 307.5119 -88438.0313 -53152.3742 308.0979 -12466.9107 -179.6866 454642.1808 -22.1080 -24.3991 SMD 1126700 -11.2046 -11.9155 1.58992 0 0 -519.628 PRESSURE: 1126700 -11752.3 177.526 109.077 177.526 -11550 153.613 98.5503 158.812 -13351.3 GPRESSURE: 1126700 795.019 167.919 100.948 126.442 560.889 -144.045 4.21373 70.1174 -1039.63 PRESSAVG: 1126700 792.641 67.5492 27.2937 67.5492 632.329 -6.11787 19.1664 -0.950439 -1372.14 GPRESSAVG: 1126700 798.146 72.2642 34.4212 80.1951 627.262 -12.1164 7.29072 -4.19294 -1372.56 ENERGY: 1126700 6457.8023 12287.5331 4984.0560 258.6294 -113383.0758 1038.5735 0.7653 0.0000 34964.6583 -53391.0579 306.3386 -88355.7162 -53207.6796 308.0062 -12217.8615 105.4274 453942.0449 17.6101 17.6154 SMD 1126800 -11.0533 -11.9746 1.589 0 0 -519.634 PRESSURE: 1126800 -12154.6 170.023 -221.162 170.023 -12145.5 359.11 -220.391 354.181 -13522.4 GPRESSURE: 1126800 113.517 94.8763 -24.96 13.8359 177.019 161.258 -211.529 122.85 -1477.34 PRESSAVG: 1126800 846.396 58.5799 42.7872 58.5799 533.553 23.8391 33.944 26.0852 -1386.23 GPRESSAVG: 1126800 829.379 49.4618 44.1135 64.7693 539.884 17.7528 37.5859 38.9828 -1382.39 ENERGY: 1126800 6329.0100 12128.8381 5023.4524 245.8527 -113149.1900 965.3164 1.2592 0.0000 35043.1280 -53412.3333 307.0261 -88455.4613 -53228.2420 307.8354 -12607.4885 -395.6003 455466.7869 -2.0952 -4.3746 SMD 1126900 -11.1404 -11.8223 1.42131 0 0 -508.052 PRESSURE: 1126900 -11245.8 -205.645 25.4309 -205.645 -11020.4 344.681 18.0359 342.925 -12939.7 GPRESSURE: 1126900 1259.01 -70.5765 71.8706 -75.5999 939.234 64.5334 15.8553 113.761 -719.528 PRESSAVG: 1126900 700.628 39.509 26.2928 39.509 440.427 166.392 22.5017 161.391 -1157.07 GPRESSAVG: 1126900 712.333 43.6101 14.0859 40.4738 437.772 169.848 22.7732 152.393 -1162.63 ENERGY: 1126900 6293.3069 12110.5489 5028.4799 265.0298 -113527.1355 1371.2698 1.2850 0.0000 35040.3033 -53416.9119 307.0013 -88457.2152 -53231.7746 307.7572 -11735.2880 492.9069 454366.7781 -5.3395 -4.1740 SMD 1127000 -11.0195 -11.6699 1.38002 0 0 -505.253 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1127000 -11547.3 285.326 90.9945 285.326 -12115.8 40.456 82.3605 28.5208 -13323 GPRESSURE: 1127000 474.661 252.509 77.2571 263.084 21.1825 94.5333 -106.665 68.9657 -1346.1 PRESSAVG: 1127000 694.626 88.6081 194.672 88.6081 452.422 60.4405 187.948 52.0875 -1131.4 GPRESSAVG: 1127000 689.459 93.2086 193.051 73.2684 460.556 66.9983 185.378 64.4003 -1129.71 TIMING: 1127000 CPU: 26194.7, 0.0231986/step Wall: 26194.7, 0.0231986/step, 31.4019 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1127000 6358.8493 12147.7132 5004.0105 265.3704 -113384.9036 1037.4287 1.6006 0.0000 35151.1275 -53418.8034 307.9723 -88569.9309 -53237.2694 307.5781 -12328.6972 -283.4174 454698.6951 5.2170 6.7683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1127000 WRITING COORDINATES TO DCD FILE AT STEP 1127000 WRITING COORDINATES TO RESTART FILE AT STEP 1127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1127000 FINISHED WRITING RESTART VELOCITIES SMD 1127100 -11.2662 -11.6903 1.53133 0 0 -515.835 PRESSURE: 1127100 -11385.4 177.789 -148.077 177.789 -11229.5 -158.234 -147.097 -163.733 -13666.6 GPRESSURE: 1127100 613.948 -138.183 -170.193 -69.3062 611.037 -110.537 58.556 -89.04 -1575.61 PRESSAVG: 1127100 773.492 110.119 -22.843 110.119 470.236 83.3484 -25.858 72.0824 -1209.05 GPRESSAVG: 1127100 772.512 105.258 -9.8479 124.744 474.109 85.7158 -26.5718 60.8805 -1215.52 ENERGY: 1127100 6230.7666 12202.5114 4994.8655 242.2322 -113216.3013 1030.3255 1.3654 0.0000 35147.9385 -53366.2962 307.9444 -88514.2347 -53177.0075 308.0341 -12093.8521 -116.8745 455611.5698 11.5609 10.3656 SMD 1127200 -11.4181 -11.5474 1.48588 0 0 -512.747 PRESSURE: 1127200 -10896 348.404 165.77 348.404 -11509.7 46.6154 162.675 41.7252 -13193.6 GPRESSURE: 1127200 1324.11 145.528 186.139 273.87 975.153 -83.876 124.87 133.768 -843.452 PRESSAVG: 1127200 725.012 78.6934 -2.62304 78.6934 531.841 121.154 -4.90164 117.076 -1182.93 GPRESSAVG: 1127200 728.745 79.4832 -10.9445 72.5791 520.722 114.89 -1.51492 120.617 -1166.26 ENERGY: 1127200 6275.6735 12125.3711 4954.2245 228.9226 -113376.5637 1340.0500 1.6904 0.0000 35142.0636 -53308.5679 307.8929 -88450.6315 -53123.3176 307.9577 -11866.4179 485.2706 454350.3068 24.6398 27.7345 SMD 1127300 -10.9062 -11.7005 1.56133 0 0 -518.058 PRESSURE: 1127300 -12101.6 61.3254 -10.3707 61.3254 -12083.3 447.985 -17.4271 437.114 -13491.4 GPRESSURE: 1127300 17.3908 26.2442 -190.258 101.555 223.276 180.191 50.4446 333.94 -1467.77 PRESSAVG: 1127300 612.388 70.4278 94.9085 70.4278 456.093 122.581 89.0666 116.562 -1107.24 GPRESSAVG: 1127300 615.855 69.6711 86.7872 67.8969 453.4 121.818 84.7355 113.087 -1108.62 ENERGY: 1127300 6408.8398 12109.3120 5026.1818 253.8662 -113222.8467 1095.7905 2.2917 0.0000 35086.0781 -53240.4866 307.4024 -88326.5647 -53054.6139 308.4844 -12558.7777 -409.0350 454899.5833 -12.9205 -13.1216 SMD 1127400 -11.2182 -11.4769 1.28936 0 0 -499.231 PRESSURE: 1127400 -11202.6 84.7496 99.4625 84.7496 -12192.9 273.646 95.8257 283.757 -12991.3 GPRESSURE: 1127400 679.187 38.6168 38.6542 -9.90786 294.805 100.777 117.885 160.093 -1193.83 PRESSAVG: 1127400 712.049 95.4985 7.60025 95.4985 409.444 97.7006 3.21919 95.6274 -1102.36 GPRESSAVG: 1127400 708.427 95.4428 21.4314 105.946 409.299 107.537 4.14508 92.1831 -1106.57 ENERGY: 1127400 6299.0146 12200.2406 4952.2134 257.6050 -113251.4405 1039.7558 1.6576 0.0000 35214.2419 -53286.7117 308.5253 -88500.9536 -53101.4667 307.8644 -12128.9470 -73.2789 455031.0870 6.3775 3.7184 SMD 1127500 -11.8327 -11.6303 1.35014 0 0 -503.524 PRESSURE: 1127500 -11762.2 -20.0874 141.856 -20.0874 -12180.3 -126.911 149.235 -106.704 -13501.7 GPRESSURE: 1127500 392.789 -27.6135 32.4089 -200 77.9231 -64.5302 224.716 -241.959 -1511.24 PRESSAVG: 1127500 716.401 -1.08261 -6.21861 -1.08261 376.175 149.517 -3.75411 164.281 -1063.91 GPRESSAVG: 1127500 720.05 2.48381 -1.8673 -5.70805 383.032 147.327 4.61281 166.779 -1068.4 ENERGY: 1127500 6202.9768 12243.4465 5046.6951 242.0114 -113045.5575 955.9653 1.9299 0.0000 35159.0583 -53193.4742 308.0418 -88352.5325 -53001.2092 308.2596 -12481.3591 -346.8421 455313.3287 9.5536 11.5594 SMD 1127600 -11.2105 -11.4122 1.32754 0 0 -502.024 PRESSURE: 1127600 -11215.2 169.073 -180.679 169.073 -11638.6 113.356 -185.605 132.691 -13471.2 GPRESSURE: 1127600 741.82 30.2572 -38.5293 147.433 609.668 -55.9594 1.93033 -31.9668 -1419.83 PRESSAVG: 1127600 754.913 -10.5675 57.3465 -10.5675 567.647 25.6489 55.9622 45.8163 -1262.42 GPRESSAVG: 1127600 759.761 -11.2119 49.4092 -6.62578 568.304 12.5982 51.1388 44.0068 -1256.55 ENERGY: 1127600 6334.7299 12325.5288 5022.6501 232.0241 -113322.6326 1164.1203 2.5905 0.0000 35152.7518 -53088.2370 307.9865 -88240.9888 -52908.1702 308.9738 -12108.3391 -22.7818 453734.2145 20.0464 23.8381 SMD 1127700 -11.4157 -11.6553 1.54465 0 0 -517.177 PRESSURE: 1127700 -12032.1 -147.989 245.41 -147.989 -12184.7 -56.411 246.384 -43.2033 -13525.8 GPRESSURE: 1127700 436.883 -92.5784 113.395 -130.669 430.98 -56.2761 235.192 -82.4225 -1074.76 PRESSAVG: 1127700 571.596 40.3297 112.05 40.3297 510.57 111.808 107.631 129.827 -1037.19 GPRESSAVG: 1127700 571.791 35.8449 119.119 35.1866 506 116.729 103.499 127.363 -1035.63 ENERGY: 1127700 6311.5405 12204.7145 4983.9198 264.6713 -113068.7143 1150.4589 1.9858 0.0000 34992.5701 -53158.8534 306.5831 -88151.4236 -52976.5557 308.5444 -12580.8453 -68.9639 454762.5842 14.9917 14.0534 SMD 1127800 -11.0978 -11.3411 1.52811 0 0 -516.097 PRESSURE: 1127800 -12422.5 -172.841 -24.3892 -172.841 -11717 60.2673 -15.4519 74.8741 -13341.5 GPRESSURE: 1127800 413.328 112.419 57.2328 95.5895 678.102 89.8852 39.1567 148.346 -790.571 PRESSAVG: 1127800 613.142 -17.7855 76.7583 -17.7855 488.33 55.7938 83.312 72.2382 -1036.47 GPRESSAVG: 1127800 609.807 -7.52994 69.5003 -17.9116 488.328 61.8829 98.0734 67.5072 -1038.73 ENERGY: 1127800 6327.0903 12185.0623 4957.4887 255.7441 -113325.6807 1228.1479 1.1628 0.0000 35159.5002 -53211.4844 308.0457 -88370.9846 -53030.6449 308.4610 -12493.6787 100.2861 454852.7142 21.6689 19.8004 SMD 1127900 -11.2449 -11.6642 1.53071 0 0 -516.348 PRESSURE: 1127900 -11461.2 -179.379 -119.238 -179.379 -11555 -17.97 -109.638 -5.98617 -13506.8 GPRESSURE: 1127900 952.288 -167.853 -29.0928 -82.1648 694.469 -9.73455 20.4426 34.7121 -1242.01 PRESSAVG: 1127900 594.283 23.3034 185.379 23.3034 607.803 -14.2344 193.426 -0.81137 -1209.62 GPRESSAVG: 1127900 587.294 19.1628 189.851 32.6753 602.937 -12.3129 179.18 7.04642 -1215.14 ENERGY: 1127900 6356.9237 12215.5871 4992.8587 244.9604 -113364.8138 1303.2947 1.4310 0.0000 35007.7665 -53241.9917 306.7163 -88249.7582 -53062.2573 308.2814 -12174.3101 134.9149 455232.8439 -2.5127 -8.3030 SMD 1128000 -11.5037 -11.7282 1.47749 0 0 -512.72 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1128000 -11573 -17.1839 154.594 -17.1839 -11714.4 -37.6725 177.86 -24.6286 -13672.2 GPRESSURE: 1128000 728.619 -23.4325 126.62 -17.3595 701.459 7.64986 147.301 -83.4451 -1417.84 PRESSAVG: 1128000 609.442 54.4621 45.7677 54.4621 659.858 -3.52256 64.8123 8.06107 -1284.91 GPRESSAVG: 1128000 608.59 52.2421 43.3012 46.4434 663.131 -23.1059 68.1128 16.8235 -1281.32 TIMING: 1128000 CPU: 26218.1, 0.0233457/step Wall: 26218.1, 0.0233457/step, 31.5945 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1128000 6283.1707 12199.9836 5007.2499 256.0136 -113488.4640 1277.4098 1.6135 0.0000 35246.8502 -53216.1727 308.8110 -88463.0229 -53036.5707 307.7462 -12319.8759 4.0800 455147.4003 -5.2050 -3.2000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1128000 WRITING COORDINATES TO DCD FILE AT STEP 1128000 WRITING COORDINATES TO RESTART FILE AT STEP 1128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1128000 FINISHED WRITING RESTART VELOCITIES SMD 1128100 -11.152 -11.5533 1.34785 0 0 -503.782 PRESSURE: 1128100 -11568.1 21.9966 -331.706 21.9966 -11815.4 -65.1342 -309.13 -54.3096 -13065.1 GPRESSURE: 1128100 492.17 -50.3299 -256.095 170.961 602.603 -256.207 -70.0603 -60.7368 -1043.39 PRESSAVG: 1128100 600.371 22.8148 140.28 22.8148 647.544 -71.6884 166.932 -59.8731 -1309.04 GPRESSAVG: 1128100 599.831 26.1637 141.358 21.3188 650.766 -61.7521 160.145 -62.2834 -1309.19 ENERGY: 1128100 6273.9113 12263.0121 5020.3114 255.7482 -113337.5009 1146.4861 1.5508 0.0000 35089.9194 -53286.5616 307.4361 -88376.4810 -53105.7412 307.9941 -12149.5374 17.1267 456094.3660 -20.3751 -19.5304 SMD 1128200 -11.0379 -11.83 1.29694 0 0 -500.314 PRESSURE: 1128200 -11431.9 152.171 -77.2861 152.171 -11181.7 437.067 -62.121 453.141 -12995.5 GPRESSURE: 1128200 577.428 86.0355 178.771 60.5388 700.51 135.618 -70.2875 383.763 -1317.59 PRESSAVG: 1128200 665.53 56.8784 85.8006 56.8784 629.173 -47.3458 107.93 -34.5091 -1186.88 GPRESSAVG: 1128200 661.413 55.8491 80.2517 50.8446 623.767 -47.3834 111.438 -35.4282 -1186.35 ENERGY: 1128200 6252.7316 12382.1571 4993.0962 243.3314 -113546.1765 1384.1815 1.4548 0.0000 35118.3696 -53170.8544 307.6853 -88289.2239 -52985.2402 308.5984 -11869.7184 -13.2167 456716.4149 35.9409 32.9444 LDB: ============= START OF LOAD BALANCING ============== 26267.2 LDB: ============== END OF LOAD BALANCING =============== 26267.2 SMD 1128300 -11.0691 -11.8214 1.33099 0 0 -502.75 PRESSURE: 1128300 -11613.6 270.757 245.174 270.757 -12126.7 -298.708 255.874 -291.678 -13175 GPRESSURE: 1128300 444.85 -26.2398 219.614 187.664 19.4747 -130.618 167.369 -215.73 -1341.08 PRESSAVG: 1128300 654.075 117.035 108.399 117.035 503.934 -15.9153 122.215 -2.07231 -1221.68 GPRESSAVG: 1128300 663.243 119.803 123.106 116.812 501.849 -7.92551 110.809 -4.36095 -1219.67 ENERGY: 1128300 6307.6561 12281.2140 4986.5979 252.4488 -113338.8811 1079.5255 1.8016 0.0000 35208.6846 -53220.9526 308.4766 -88429.6372 -53035.6678 308.3521 -12305.0890 -292.2520 456999.1991 -21.2223 -18.1926 LDB: ============= START OF LOAD BALANCING ============== 26269.5 LDB: TIME 26269.5 LOAD: AVG 1.541 MAX 1.59085 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2583 LDB: TIME 26269.5 LOAD: AVG 1.541 MAX 1.59085 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2583 LDB: ============== END OF LOAD BALANCING =============== 26269.5 SMD 1128400 -11.368 -11.7793 1.30512 0 0 -501.021 PRESSURE: 1128400 -10875.3 -230.29 199.145 -230.29 -11512.5 -124.373 199.454 -112.633 -13105.5 GPRESSURE: 1128400 1169.04 67.6371 84.8532 -108.04 661.004 21.3251 403.943 130.126 -1030.4 PRESSAVG: 1128400 666.339 11.8339 139.816 11.8339 503.047 -1.16003 144.707 8.62711 -1131.18 GPRESSAVG: 1128400 654.723 15.1586 117.123 6.8251 513.909 1.33905 164.729 0.933806 -1128.77 ENERGY: 1128400 6312.9275 12260.3167 5032.3011 237.7081 -113229.1461 1255.5208 1.0678 0.0000 34992.3153 -53136.9887 306.5809 -88129.3040 -52946.1008 308.2272 -11831.1066 266.5458 456870.6228 12.7351 13.2888 SMD 1128500 -10.8883 -11.8213 1.3069 0 0 -501.215 PRESSURE: 1128500 -11665 -101.321 -132.221 -101.321 -11446 65.312 -125.019 72.6782 -13854.2 GPRESSURE: 1128500 768.734 22.747 -84.5924 -197.923 497.788 132.09 78.1677 123.388 -1384.88 PRESSAVG: 1128500 653.824 -14.6339 57.0576 -14.6339 529.69 -102.464 57.1638 -90.0014 -1143.83 GPRESSAVG: 1128500 663.135 -12.5899 74.7846 -4.16103 529.351 -111.122 50.6834 -80.7786 -1148.73 ENERGY: 1128500 6326.7521 12170.5148 4984.1728 237.6752 -112919.3598 996.3908 0.7459 0.0000 35181.1785 -53021.9297 308.2356 -88203.1082 -52833.9766 307.7606 -12321.7322 -39.4534 457468.1767 13.2277 14.5857 SMD 1128600 -10.9264 -11.8979 1.22864 0 0 -495.846 PRESSURE: 1128600 -11763.2 -429.188 -240.152 -429.188 -11337.2 21.3407 -221.802 11.4136 -13336.2 GPRESSURE: 1128600 677.119 -310.124 -149.297 -279.438 614.396 8.63532 -124.781 113.562 -986.334 PRESSAVG: 1128600 633.54 -54.1447 50.9211 -54.1447 582.337 22.4542 61.292 24.6735 -1226.68 GPRESSAVG: 1128600 635.345 -61.1926 52.364 -50.7392 573.364 30.9106 66.2144 19.0067 -1223.99 ENERGY: 1128600 6462.5042 12273.9584 4999.1229 257.8557 -113199.9665 1131.5895 0.9358 0.0000 35133.4452 -52940.5548 307.8174 -88074.0000 -52759.5454 308.5332 -12145.5517 101.7269 456610.3830 -3.6019 -5.0929 SMD 1128700 -10.8883 -11.7722 1.21728 0 0 -495.127 PRESSURE: 1128700 -11561.5 -192.506 -74.9733 -192.506 -11269 -512.007 -54.9839 -511.916 -12901.7 GPRESSURE: 1128700 669.792 -161.16 137.992 -33.9802 812.74 -141.081 100.076 -204.913 -796.12 PRESSAVG: 1128700 586.974 34.0985 95.2099 34.0985 613.168 -63.3802 112.727 -68.902 -1139.38 GPRESSAVG: 1128700 577.248 32.4927 91.0342 30.6287 617.254 -68.8178 109.225 -53.9619 -1138.11 ENERGY: 1128700 6315.0697 12292.0726 4990.7397 264.7768 -113060.7363 1081.9226 1.2785 0.0000 35212.8767 -52901.9997 308.5133 -88114.8764 -52720.8687 309.4462 -11910.7159 228.8040 456052.9412 20.2532 18.7960 SMD 1128800 -11.0809 -11.8306 1.65862 0 0 -525.86 PRESSURE: 1128800 -11647.7 -181.795 -97.6129 -181.795 -11835 -69.3098 -74.2076 -59.0287 -13360.3 GPRESSURE: 1128800 401.574 -94.4453 -98.7375 -57.1183 287.063 -145.858 60.8003 0.0133862 -1245.22 PRESSAVG: 1128800 571.957 103.595 56.0468 103.595 555.011 48.6056 83.1009 52.7723 -1139.31 GPRESSAVG: 1128800 569.143 95.2395 57.8456 101.984 557.52 45.7725 72.797 41.8901 -1138.9 ENERGY: 1128800 6307.0184 12276.1369 4956.0791 251.1837 -113038.3622 971.8715 2.2740 0.0000 35426.6452 -52847.1535 310.3862 -88273.7987 -52658.0741 309.2776 -12281.0066 -185.5262 456313.7374 -4.1131 -4.0793 SMD 1128900 -11.1882 -11.968 1.20723 0 0 -494.567 PRESSURE: 1128900 -11460.1 -18.7315 242.429 -18.7315 -11301.7 -70.2905 261.299 -64.048 -13140.5 GPRESSURE: 1128900 689.95 186.48 158.197 20.6046 630.93 -110.482 159.147 -74.7452 -1061.86 PRESSAVG: 1128900 582.807 115.016 61.4202 115.016 512.156 -61.3461 81.4676 -52.0495 -1098.26 GPRESSAVG: 1128900 583.024 118.755 49.8169 115.5 518.779 -58.9454 88.8566 -48.0013 -1105.85 ENERGY: 1128900 6353.9501 12301.2974 4997.0127 264.6285 -113184.5618 1044.6660 1.9957 0.0000 35272.2165 -52948.7948 309.0332 -88221.0114 -52769.3301 309.7380 -11967.4100 86.3406 455817.6814 -1.0992 -1.3499 SMD 1129000 -10.889 -11.8245 1.28409 0 0 -499.977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1129000 -11828.8 49.8344 152.598 49.8344 -11914.4 -202.256 176.144 -203.415 -13509.8 GPRESSURE: 1129000 331.098 97.3675 242.523 263.683 80.2751 -54.8244 -0.33124 -142.903 -1620.92 PRESSAVG: 1129000 661.362 39.8901 105.161 39.8901 456.252 -123.074 124.738 -118.428 -1024.05 GPRESSAVG: 1129000 677.811 48.9405 108.546 39.8612 453.583 -128.994 126.531 -126.131 -1024.4 TIMING: 1129000 CPU: 26241.5, 0.0234416/step Wall: 26241.5, 0.0234416/step, 31.7178 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1129000 6342.0537 12421.2902 5020.2720 288.8555 -113212.0980 980.9832 1.7331 0.0000 35115.9600 -53040.9503 307.6642 -88156.9103 -52852.1393 309.1426 -12417.6433 -403.1834 457121.0798 31.1879 35.6642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1129000 WRITING COORDINATES TO DCD FILE AT STEP 1129000 WRITING COORDINATES TO RESTART FILE AT STEP 1129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1129000 FINISHED WRITING RESTART VELOCITIES SMD 1129100 -11.2304 -11.6939 0.983039 0 0 -479.13 PRESSURE: 1129100 -11925.9 -6.05202 25.9546 -6.05202 -11887.2 -169.346 33.4411 -163.25 -12896.9 GPRESSURE: 1129100 280.312 2.95766 111.565 -37.9092 818.913 -95.6098 4.08176 75.5896 -728.578 PRESSAVG: 1129100 632.495 56.0809 61.3732 56.0809 579.922 -212.146 74.338 -211.622 -1282.24 GPRESSAVG: 1129100 633.84 47.1854 70.6321 66.2882 573.226 -206.904 63.7425 -205.604 -1277.26 ENERGY: 1129100 6338.9943 12151.2960 5032.8383 255.8866 -113483.4833 1211.4245 1.7220 0.0000 35415.3207 -53076.0008 310.2870 -88491.3215 -52893.7696 309.5270 -12236.6583 123.5489 455874.8159 -23.2746 -23.3964 SMD 1129200 -10.6804 -11.7173 1.33015 0 0 -503.316 PRESSURE: 1129200 -11044.7 135.149 -132.683 135.149 -11747.8 -304.784 -111.815 -304.06 -13079.7 GPRESSURE: 1129200 943.114 -44.4725 -25.7621 110.828 601.997 -103.177 57.1163 -306.047 -896.125 PRESSAVG: 1129200 668.867 77.2061 68.2442 77.2061 490.4 -229.878 80.647 -225.109 -1160.06 GPRESSAVG: 1129200 656.246 77.5426 65.909 57.8054 497.43 -222.834 85.8154 -225.189 -1162.84 ENERGY: 1129200 6380.4422 12246.3632 4960.2330 226.0162 -113642.8874 1428.1862 1.5793 0.0000 35272.2119 -53127.8554 309.0332 -88400.0673 -52942.8461 309.3500 -11957.3816 216.3289 455753.1058 -0.2655 -3.0559 SMD 1129300 -11.1127 -11.7074 1.15343 0 0 -491.108 PRESSURE: 1129300 -11666.9 178.135 352.944 178.135 -11770.8 -220.284 355.268 -211.985 -12880.3 GPRESSURE: 1129300 353.169 30.9581 166.727 172.98 309.204 -127.576 75.005 -66.1133 -1016.87 PRESSAVG: 1129300 700.952 90.5766 60.7454 90.5766 462.009 -104.775 71.9191 -98.0408 -1093.6 GPRESSAVG: 1129300 695.092 88.5099 66.5426 99.8074 457.61 -106.264 75.7644 -110.37 -1094.26 ENERGY: 1129300 6389.4810 12344.8453 5086.8745 237.9119 -113757.5979 1393.5507 0.9710 0.0000 35106.3027 -53197.6608 307.5796 -88303.9635 -53018.4354 309.2398 -12106.0108 -118.1670 456102.0718 23.1194 19.4795 SMD 1129400 -11.1417 -11.5992 1.66559 0 0 -526.761 PRESSURE: 1129400 -11358.4 299.471 -199.976 299.471 -11758.8 -43.5593 -194.355 -34.2515 -12943.7 GPRESSURE: 1129400 732.162 244.677 222.555 154.895 611.542 -37.1891 30.6243 -44.9959 -854.222 PRESSAVG: 1129400 618.857 52.296 79.6779 52.296 482.55 -82.7548 82.2033 -74.7777 -1119.9 GPRESSAVG: 1129400 636.926 61.2534 69.1753 50.6604 479.956 -86.1759 73.4955 -62.9821 -1117.22 ENERGY: 1129400 6351.4523 12310.3770 5047.3227 245.3488 -113807.8930 1280.6922 2.0538 0.0000 35361.1992 -53209.4470 309.8128 -88570.6463 -53017.7742 308.9538 -12020.3357 163.1607 456274.0092 -6.1628 -0.1115 SMD 1129500 -10.7754 -11.9396 1.38065 0 0 -507.034 PRESSURE: 1129500 -12317.4 131.476 -490.767 131.476 -11980 304.295 -463.765 296.854 -13478.5 GPRESSURE: 1129500 -164.654 107.865 -216.961 144.556 240.903 181.042 -88.2571 159.513 -1612.1 PRESSAVG: 1129500 763.741 128.724 -11.3108 128.724 402.319 -4.76326 1.30927 -0.881174 -1147.34 GPRESSAVG: 1129500 757.813 128.167 -8.84945 128.673 408.517 -10.7968 4.59129 1.59402 -1154.58 ENERGY: 1129500 6378.2751 12244.4853 5012.4200 250.3336 -113042.8566 944.5768 1.6432 0.0000 35036.5532 -53174.5694 306.9685 -88211.1226 -52985.1860 308.7557 -12591.9725 -511.9518 457180.7271 6.2402 3.9166 SMD 1129600 -11.1121 -11.5042 1.64222 0 0 -525.277 PRESSURE: 1129600 -11873.3 189.649 -199.391 189.649 -11788 -405.665 -188.298 -392.861 -13365.3 GPRESSURE: 1129600 443.343 85.1237 -40.1602 79.3351 565.171 -290.039 -64.0562 -237.72 -1254.69 PRESSAVG: 1129600 665.925 31.6164 27.3759 31.6164 444.996 -123.381 44.9883 -118.317 -1171.29 GPRESSAVG: 1129600 669.26 20.7129 29.3847 28.2351 437.618 -115.323 36.76 -125.795 -1168.71 ENERGY: 1129600 6296.3583 12325.7316 5024.5482 258.0711 -113440.4355 1331.5782 1.0607 0.0000 34981.6249 -53221.4623 306.4872 -88203.0872 -53036.5489 307.6252 -12342.1880 -82.0587 457124.6399 -20.1231 -20.6092 SMD 1129700 -10.871 -11.9804 1.68251 0 0 -528.145 PRESSURE: 1129700 -11498.8 -213.825 51.8374 -213.825 -11689.5 -134.164 67.1499 -133.162 -13359.4 GPRESSURE: 1129700 1060.5 -147.419 -19.6638 -80.9552 638.243 65.8959 222.252 21.9253 -1007.86 PRESSAVG: 1129700 805.93 -110.962 36.0829 -110.962 456.27 -32.8131 46.2358 -21.0858 -1250.47 GPRESSAVG: 1129700 798.792 -102.927 35.2821 -105.466 465.725 -23.0937 61.6436 -21.0793 -1238.93 ENERGY: 1129700 6314.3660 12309.7180 5012.2917 250.9227 -113743.2228 1502.6279 0.8670 0.0000 35024.0291 -53328.4003 306.8588 -88352.4294 -53143.2051 308.6644 -12182.5562 230.2921 456070.0853 3.9086 8.5279 SMD 1129800 -10.9765 -11.5084 1.4917 0 0 -514.958 PRESSURE: 1129800 -11809.4 56.5698 299.444 56.5698 -12157.3 -102.642 312.018 -102.384 -13423.4 GPRESSURE: 1129800 518.599 -13.2834 194.607 -46.6461 198.928 7.47863 141.82 -167.766 -902.203 PRESSAVG: 1129800 565.923 7.09026 3.3363 7.09026 554.546 -82.9417 16.7946 -77.5526 -1067.85 GPRESSAVG: 1129800 566.903 4.59141 0.468457 2.40198 549.975 -93.8026 16.0604 -76.712 -1074.73 ENERGY: 1129800 6254.3817 12428.4180 5043.0038 250.4188 -113423.9591 1146.9812 0.6595 0.0000 35005.7000 -53294.3960 306.6982 -88300.0960 -53111.6558 307.9074 -12463.3779 -61.5587 456631.4128 17.5410 14.0499 SMD 1129900 -10.9128 -12.0053 1.43179 0 0 -510.864 PRESSURE: 1129900 -11658.8 215.61 154.875 215.61 -11651.2 164.736 167.853 164.656 -13599.9 GPRESSURE: 1129900 531.352 106.976 72.7401 88.5585 431.088 135.684 91.9521 137.689 -1373.47 PRESSAVG: 1129900 512.865 85.5747 76.7719 85.5747 457.122 -80.757 89.8524 -77.6222 -979.782 GPRESSAVG: 1129900 507.32 81.5174 73.9706 90.4808 452.541 -84.7994 80.0865 -77.9911 -986.316 ENERGY: 1129900 6328.5718 12333.3895 4994.9274 251.6135 -113417.6088 1133.8714 0.6663 0.0000 35046.8811 -53327.6876 307.0590 -88374.5688 -53144.8196 307.1478 -12303.2806 -137.0110 455979.5622 -3.2647 -8.8182 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1130000 -11.2437 -11.6501 1.11104 0 0 -488.649 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1130000 -11663.7 240.367 -191.505 240.367 -11419.7 -219.594 -187.939 -215.397 -13140.9 GPRESSURE: 1130000 488.755 106.867 -188.679 166.542 469.964 -29.4973 -201.3 -86.1177 -1162.64 PRESSAVG: 1130000 629.18 76.0662 44.3525 76.0662 494.711 40.2021 49.2802 44.0889 -1097.02 GPRESSAVG: 1130000 625.844 81.1658 59.8726 78.9606 494.307 39.6318 46.1217 38.0171 -1097.65 TIMING: 1130000 CPU: 26265, 0.0234853/step Wall: 26265, 0.0234853/step, 31.7704 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130000 6231.8848 12226.5241 5080.5924 264.4399 -113676.9002 1310.0975 1.1834 0.0000 35261.6801 -53300.4980 308.9409 -88562.1781 -53118.3174 307.8550 -12074.7655 -67.9723 457002.2361 8.9576 7.4998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1130000 WRITING COORDINATES TO DCD FILE AT STEP 1130000 WRITING COORDINATES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART VELOCITIES SMD 1130100 -11.1226 -11.1484 1.106 0 0 -488.368 PRESSURE: 1130100 -11505.2 -117.748 29.4514 -117.748 -11348.9 138.978 28.351 148.624 -12705.8 GPRESSURE: 1130100 642.211 207.401 -133.543 -90.639 879.506 204.743 -25.6488 27.1556 -1138.69 PRESSAVG: 1130100 550.775 82.9391 -13.8564 82.9391 459.306 10.5989 -14.1285 18.5261 -1057.19 GPRESSAVG: 1130100 559.966 91.6275 -23.2551 72.7127 460.381 9.693 -5.70865 28.3579 -1058.84 ENERGY: 1130100 6326.5765 12303.6234 5038.8221 263.8209 -113681.4074 1550.9928 0.7643 0.0000 34990.7960 -53206.0116 306.5676 -88196.8076 -53024.2277 308.1410 -11853.3243 127.6744 456763.7738 -15.7031 -12.8296 SMD 1130200 -11.5552 -11.3632 1.53049 0 0 -517.931 PRESSURE: 1130200 -11465 213.675 -97.9532 213.675 -11686.9 -49.2157 -105.131 -42.6698 -13431.6 GPRESSURE: 1130200 477.952 255.99 62.4648 230.806 355.915 -36.1748 -81.0323 -95.5839 -1498.84 PRESSAVG: 1130200 472.747 71.3601 -20.25 71.3601 459.135 23.5509 -24.7626 28.5617 -1077.28 GPRESSAVG: 1130200 477.367 61.9197 -24.4171 85.8612 464.222 36.8742 -34.5114 18.6599 -1077.67 ENERGY: 1130200 6428.6101 12171.3582 5034.6765 249.0015 -113421.1502 1271.2062 1.0128 0.0000 35006.9996 -53258.2853 306.7096 -88265.2849 -53082.0600 308.2781 -12194.5070 -221.6570 458176.4474 -48.4655 -45.3610 SMD 1130300 -11.0009 -11.2771 1.23174 0 0 -497.243 PRESSURE: 1130300 -11853.7 275.531 -306.567 275.531 -11482.7 -7.7435 -303.16 -13.837 -13055.7 GPRESSURE: 1130300 465.485 178.661 -180.144 154.462 543.611 -103.917 -69.8764 -156.301 -1093.01 PRESSAVG: 1130300 648.721 54.7673 -46.9217 54.7673 549.716 -35.1235 -47.6167 -31.9161 -1108.65 GPRESSAVG: 1130300 639.621 57.1652 -45.3659 58.1201 547.013 -38.4198 -50.9741 -25.6156 -1097.39 ENERGY: 1130300 6338.7666 12131.4406 5010.7499 235.8373 -113996.1307 1671.2346 0.9113 0.0000 35289.4403 -53317.7502 309.1841 -88607.1905 -53130.4457 307.4920 -12130.6800 -27.9714 457750.0497 29.9305 29.7466 SMD 1130400 -10.8357 -11.5179 1.74627 0 0 -533.062 PRESSURE: 1130400 -11722.8 -325.443 -219.498 -325.443 -12454 144.753 -213.719 141.336 -12959.2 GPRESSURE: 1130400 639.739 -174.63 -268.684 -235.205 -161.15 86.2916 -260.233 -110.412 -1161.78 PRESSAVG: 1130400 614.845 28.3779 22.4975 28.3779 561.758 -17.559 27.0952 -19.8197 -1111.8 GPRESSAVG: 1130400 613.996 35.5715 21.4285 22.2317 561.687 -23.4481 35.7832 -25.7936 -1113.32 ENERGY: 1130400 6320.5633 12219.9413 5017.7487 252.1353 -113505.4057 1225.3682 0.5212 0.0000 35185.0057 -53284.1222 308.2691 -88469.1279 -53093.3304 307.7552 -12378.6763 -227.7294 458198.8533 21.6020 20.7881 SMD 1130500 -10.9458 -11.6326 1.42173 0 0 -510.583 PRESSURE: 1130500 -11777.8 -137.077 -155.909 -137.077 -12286.3 -150.01 -148.443 -151.85 -13374.6 GPRESSURE: 1130500 412.876 -64.57 -6.63905 -217.917 224.457 61.4128 -67.4896 -24.7324 -1262.53 PRESSAVG: 1130500 691.097 14.7963 45.8238 14.7963 409.799 68.422 49.507 61.7136 -1113.87 GPRESSAVG: 1130500 693.554 2.61213 50.9477 18.4259 410.766 67.1672 46.0309 64.0766 -1117.2 ENERGY: 1130500 6409.3710 12279.9404 5012.7742 236.9910 -113732.5975 1370.0430 1.1072 0.0000 35113.7475 -53308.6233 307.6448 -88422.3708 -53129.0475 308.0287 -12479.5717 -208.3997 457800.6087 -4.3250 -4.2923 SMD 1130600 -10.9443 -11.3092 1.53438 0 0 -518.479 PRESSURE: 1130600 -11166.2 -99.2191 -39.6806 -99.2191 -11644.6 -43.7872 -25.2221 -55.4152 -12981.9 GPRESSURE: 1130600 928.428 7.26103 -136.712 -79.5509 603.863 -24.5998 -94.7242 -136.621 -893.621 PRESSAVG: 1130600 696.433 -3.75157 5.49507 -3.75157 403.406 -12.0522 18.2666 -18.0471 -1116.74 GPRESSAVG: 1130600 700.335 5.96071 3.56381 -8.05444 397.991 -9.06914 12.4805 -10.1775 -1114.65 ENERGY: 1130600 6301.0895 12329.1852 4998.2475 252.0974 -113676.2453 1420.8378 1.6448 0.0000 35096.5196 -53276.6235 307.4939 -88373.1431 -53092.5752 308.0113 -11930.9220 212.8899 457014.7642 -5.6328 -5.4406 SMD 1130700 -10.8971 -11.6097 1.49932 0 0 -516.112 PRESSURE: 1130700 -11609.2 67.6242 -75.9548 67.6242 -11732.2 -49.265 -66.6493 -60.0888 -13776.7 GPRESSURE: 1130700 566.278 91.8558 -153.818 106.833 458.082 -99.0937 -27.2227 -136.603 -1522.46 PRESSAVG: 1130700 721.21 12.5509 -34.9622 12.5509 512.96 -90.2083 -24.3735 -105.172 -1237.5 GPRESSAVG: 1130700 721.417 8.72639 -42.1408 0.169538 519.284 -92.8546 -23.2158 -115.49 -1241.52 ENERGY: 1130700 6305.5777 12233.6358 5024.7649 264.2100 -113428.6291 1208.9921 2.6916 0.0000 35115.7738 -53272.9832 307.6626 -88388.7569 -53090.9075 307.8276 -12372.7044 -166.0343 457155.4195 -1.1105 -0.2745 SMD 1130800 -11.1009 -11.8032 1.25618 0 0 -499.288 PRESSURE: 1130800 -11380.6 41.7265 -123.677 41.7265 -11790.4 -57.3217 -115.875 -63.7751 -12892.9 GPRESSURE: 1130800 1052.29 -55.905 -74.1868 3.08702 614.246 43.3809 67.2222 -193.454 -650.578 PRESSAVG: 1130800 621.749 47.6077 -16.1757 47.6077 506.607 -100.705 -7.14717 -114.466 -1190.6 GPRESSAVG: 1130800 630.099 38.0521 -17.8952 56.0695 498.106 -91.0607 -4.75401 -100.538 -1185.73 ENERGY: 1130800 6259.9068 12209.2056 5018.9422 244.4540 -113706.9126 1489.8009 1.0466 0.0000 35146.5033 -53337.0533 307.9318 -88483.5566 -53150.3517 307.6970 -12021.3227 338.6530 456907.0707 -20.7486 -19.1739 SMD 1130900 -11.0417 -11.4922 1.4469 0 0 -512.609 PRESSURE: 1130900 -11748.5 -295.049 301.195 -295.049 -12124.9 287.435 312.101 284.325 -12797.7 GPRESSURE: 1130900 516.878 -113.533 264.892 -103.355 535.515 200.075 255.843 162.749 -1011.43 PRESSAVG: 1130900 580.217 -4.173 71.7399 -4.173 613.286 36.4005 81.528 32.1409 -1182.99 GPRESSAVG: 1130900 568.164 5.24726 77.1319 -5.85159 615.74 37.5975 80.0292 19.9116 -1186.65 ENERGY: 1130900 6340.2182 12276.2044 5033.5480 263.0771 -113660.6123 1390.5374 0.8274 0.0000 35142.9371 -53213.2627 307.9006 -88356.1998 -53024.3194 308.5073 -12223.6989 13.6532 456487.0646 3.5034 -0.9160 SMD 1131000 -11.0505 -11.6405 1.89903 0 0 -544.092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1131000 -11714.5 64.198 489.226 64.198 -11473.4 29.3203 506.649 35.166 -13409.5 GPRESSURE: 1131000 549.616 7.59268 162.57 -22.1523 602.213 -194.743 382.568 -2.86719 -1462.25 PRESSAVG: 1131000 653.863 -26.3059 104.533 -26.3059 593.27 -30.9563 119.066 -30.6347 -1213 GPRESSAVG: 1131000 654.105 -32.5251 97.2872 -24.7706 593.102 -39.5896 115.927 -28.7265 -1218.81 TIMING: 1131000 CPU: 26288.3, 0.0233236/step Wall: 26288.3, 0.0233236/step, 31.5452 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1131000 6342.2595 12151.4352 5009.6406 233.7366 -113486.9591 1312.4434 1.1205 0.0000 35169.7095 -53266.6137 308.1351 -88436.3232 -53086.4300 307.8833 -12199.1287 -103.4754 457263.0581 11.3762 9.4653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1131000 WRITING COORDINATES TO DCD FILE AT STEP 1131000 WRITING COORDINATES TO RESTART FILE AT STEP 1131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1131000 FINISHED WRITING RESTART VELOCITIES SMD 1131100 -10.6666 -11.7116 1.32124 0 0 -504.018 PRESSURE: 1131100 -11454.1 -133.209 381.861 -133.209 -11561.5 -270.667 403.046 -266.338 -12879.7 GPRESSURE: 1131100 767.978 -156.789 185.202 -142.774 469.079 -159.128 220.594 -261.245 -1007.29 PRESSAVG: 1131100 628.025 -96.6127 75.7275 -96.6127 442.929 -27.0905 96.1767 -23.7678 -1100.99 GPRESSAVG: 1131100 628.614 -87.189 83.0559 -88.6475 448.906 -30.0188 98.7187 -13.8643 -1091.3 ENERGY: 1131100 6322.0379 12204.5433 4985.4430 252.7515 -113615.5666 1546.5476 1.9679 0.0000 34960.3978 -53341.8777 306.3013 -88302.2755 -53161.0152 307.4148 -11965.0939 76.5877 456622.9296 -10.0136 -4.5944 SMD 1131200 -11.1287 -11.7395 1.40155 0 0 -509.667 PRESSURE: 1131200 -12157.8 -98.8724 -36.548 -98.8724 -11739.3 -482.531 -7.18849 -473.63 -13776.9 GPRESSURE: 1131200 197.208 -46.4775 31.9806 13.8741 135.931 -347.982 82.8128 -334.877 -1645.84 PRESSAVG: 1131200 632.831 -20.0336 131.414 -20.0336 488.884 -32.3746 153.035 -25.6699 -1094.72 GPRESSAVG: 1131200 629 -23.6843 134.891 -26.4291 480.299 -30.7225 158.601 -31.6004 -1090.33 ENERGY: 1131200 6356.7745 12155.9029 5021.8093 238.4062 -113427.2692 1259.5066 3.1614 0.0000 34979.8414 -53411.8668 306.4716 -88391.7083 -53233.5271 307.5278 -12558.0074 -437.5667 456780.9610 8.9974 6.3223 SMD 1131300 -11.2365 -10.987 1.35476 0 0 -506.485 PRESSURE: 1131300 -11741 81.1166 272.624 81.1166 -11117 -114.603 303.846 -102.693 -12820.8 GPRESSURE: 1131300 1096.27 -30.8502 -45.3411 13.0337 1041.25 112.712 333.326 104.51 -686.908 PRESSAVG: 1131300 636.81 -3.07381 49.6043 -3.07381 611.197 -118.216 79.0738 -107.777 -1189.36 GPRESSAVG: 1131300 646.195 -1.32246 52.4968 -2.19274 623.765 -121.635 87.9994 -108.702 -1192.52 ENERGY: 1131300 6305.2917 12223.9221 5033.1711 241.9816 -113718.9919 1457.9715 3.1655 0.0000 35095.2393 -53358.2491 307.4827 -88453.4884 -53175.0657 307.7529 -11892.9624 483.5370 455489.3740 19.5493 25.8138 SMD 1131400 -11.5103 -10.6222 1.6301 0 0 -525.685 PRESSURE: 1131400 -11795.2 199.033 469.189 199.033 -11106.8 -40.9042 496.134 -22.2954 -13229.3 GPRESSURE: 1131400 879.1 -37.4142 337.575 174.641 970.42 83.4582 598.535 66.9193 -1055.99 PRESSAVG: 1131400 621.779 30.6604 166.354 30.6604 634.352 -85.0133 197.325 -71.5531 -1274.01 GPRESSAVG: 1131400 617.906 35.7448 165.302 22.1109 622.635 -77.1421 185.42 -72.1733 -1275.35 ENERGY: 1131400 6298.3919 12164.1110 5029.1866 245.2038 -113821.7822 1484.7374 2.4432 0.0000 35235.2359 -53362.4724 308.7092 -88597.7083 -53178.5479 308.4782 -12043.7368 264.5097 454806.5900 -5.9580 -11.6020 SMD 1131500 -11.4028 -11.3843 1.19755 0 0 -495.702 PRESSURE: 1131500 -11959.7 12.9798 -18.374 12.9798 -11568.5 -262.219 -4.49504 -246.296 -13931.4 GPRESSURE: 1131500 761.986 96.508 196.693 -164.914 692.068 -84.7634 200.161 -51.9512 -1689.02 PRESSAVG: 1131500 596.205 -14.2752 81.3213 -14.2752 682.594 -137.434 101.975 -120.254 -1184.4 GPRESSAVG: 1131500 592.977 -22.5312 70.527 -6.48292 689.32 -141.662 108.443 -113.983 -1185.68 ENERGY: 1131500 6387.7894 12292.8181 5024.8466 250.6834 -113822.1479 1457.1568 1.7489 0.0000 35048.1990 -53358.9058 307.0705 -88407.1047 -53186.4960 308.9091 -12486.5108 -78.3235 455040.5435 31.4656 32.2051 SMD 1131600 -11.2235 -11.5313 1.66808 0 0 -528.463 PRESSURE: 1131600 -11418.3 -490.929 -242.636 -490.929 -10749.6 -128.57 -231.598 -102.018 -13525.5 GPRESSURE: 1131600 633.539 -167.177 -68.3423 -412.991 1021.32 -75.1831 206.416 -35.5289 -1271.19 PRESSAVG: 1131600 623.481 -11.3836 -10.7019 -11.3836 693.003 -161.474 1.63327 -138.825 -1295.72 GPRESSAVG: 1131600 626.087 -13.9268 -2.55794 -25.371 689.182 -156.695 1.20083 -141.699 -1302.12 ENERGY: 1131600 6277.6041 12336.8256 5066.3079 241.0466 -113452.5511 1375.0510 1.5103 0.0000 34787.5848 -53366.6208 304.7872 -88154.2056 -53184.1616 307.8370 -11897.8024 127.8878 455536.7261 6.9228 4.3829 SMD 1131700 -11.1031 -11.4577 1.67889 0 0 -529.284 PRESSURE: 1131700 -11045.5 -743.422 -108.586 -743.422 -11166.3 -170.198 -90.9629 -142.826 -13461.5 GPRESSURE: 1131700 908.125 -371.43 213.991 -212.813 537.133 -237.751 211.52 9.95622 -1255.34 PRESSAVG: 1131700 645.137 -95.8725 -5.14356 -95.8725 591.443 -179.108 11.3378 -152.071 -1229.19 GPRESSAVG: 1131700 642.672 -84.1138 -3.09813 -78.8846 583.251 -186.634 10.9334 -137.105 -1221.19 ENERGY: 1131700 6310.5720 12180.2263 5070.7826 245.2613 -113658.8124 1326.7690 2.1085 0.0000 35183.2026 -53339.8901 308.2533 -88523.0927 -53155.0179 306.9682 -11891.0929 63.3044 455652.6874 2.4629 1.5776 SMD 1131800 -11.3554 -11.4403 1.67274 0 0 -528.926 PRESSURE: 1131800 -11671.8 -171.763 222.265 -171.763 -11460.2 29.0356 242.522 47.3078 -13262.4 GPRESSURE: 1131800 487.921 68.909 271.513 149.338 591.275 77.2292 308.185 16.0392 -1088.43 PRESSAVG: 1131800 648.119 -87.0955 67.9677 -87.0955 547.841 -67.9601 87.2135 -45.4485 -1228.49 GPRESSAVG: 1131800 657.732 -94.998 62.6849 -80.7275 558.449 -67.3102 87.6042 -61.3568 -1232.75 ENERGY: 1131800 6314.1467 12312.5642 5064.1529 237.1198 -113604.6551 1356.0027 1.5439 0.0000 34983.3953 -53335.7297 306.5028 -88319.1250 -53149.4488 308.5126 -12131.4626 -3.0767 455289.4727 -10.8425 -5.5247 SMD 1131900 -11.0802 -12.0734 1.49618 0 0 -516.728 PRESSURE: 1131900 -12002.4 -265.083 -62.1974 -265.083 -11524.2 -113.225 -29.6843 -99.6403 -12951.2 GPRESSURE: 1131900 553.496 127.058 84.5814 -42.3005 479.349 -44.2571 186.264 -115.332 -905.624 PRESSAVG: 1131900 679.698 -95.1274 56.5248 -95.1274 571.635 -95.808 82.8113 -80.95 -1205.79 GPRESSAVG: 1131900 679.691 -95.5692 47.5596 -105.807 583.838 -90.5072 89.1179 -81.8623 -1203.96 ENERGY: 1131900 6339.5812 12228.0711 4979.5439 228.1713 -113451.3381 1259.0493 2.8540 0.0000 35045.6695 -53368.3978 307.0484 -88414.0672 -53185.9119 308.1524 -12159.2877 42.4070 456481.7984 15.1801 19.8553 SMD 1132000 -11.1401 -11.8305 1.75856 0 0 -535.027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1132000 -11935.3 -348.928 158.09 -348.928 -11612.6 -12.3201 192.212 1.09289 -13552.9 GPRESSURE: 1132000 483.936 -104.279 228.9 -215.041 655.388 -87.323 220.257 -211.309 -1438.85 PRESSAVG: 1132000 707.942 -54.0941 129.096 -54.0941 590.272 -173.586 161.887 -158.931 -1334.47 GPRESSAVG: 1132000 707.762 -56.4996 136.014 -52.6713 578.469 -178.268 145.334 -156.474 -1336.53 TIMING: 1132000 CPU: 26311.6, 0.0233427/step Wall: 26311.6, 0.0233427/step, 31.5645 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1132000 6225.4016 12267.3159 4952.0477 241.7892 -113600.9558 1159.8748 3.8081 0.0000 35320.7526 -53429.9657 309.4585 -88750.7183 -53234.8657 307.9875 -12366.9228 -99.8424 456464.3949 -12.0861 -16.7664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1132000 WRITING COORDINATES TO DCD FILE AT STEP 1132000 WRITING COORDINATES TO RESTART FILE AT STEP 1132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1132000 FINISHED WRITING RESTART VELOCITIES SMD 1132100 -10.7013 -11.3352 1.24083 0 0 -499.126 PRESSURE: 1132100 -12227.7 -153.401 134.385 -153.401 -12366 4.47159 154.564 18.8254 -13049.6 GPRESSURE: 1132100 268.592 76.313 14.5079 -61.9289 459.665 1.56779 -16.2479 -50.9667 -989.704 PRESSAVG: 1132100 605.151 -102.59 40.291 -102.59 522.896 -141.673 67.1442 -127.115 -1136.25 GPRESSAVG: 1132100 602.717 -93.6272 37.1045 -101.191 526.795 -135.708 71.8436 -130.723 -1136.18 ENERGY: 1132100 6433.1079 12138.7452 4987.9902 252.9710 -113711.4449 1353.9733 3.5446 0.0000 35130.9133 -53410.1995 307.7952 -88541.1128 -53223.9634 308.3209 -12547.7827 -87.1492 455148.2872 -2.7333 -2.2217 SMD 1132200 -10.9811 -11.6825 1.43331 0 0 -512.568 PRESSURE: 1132200 -12127 200.782 23.1852 200.782 -12411.8 141.466 44.7949 151.642 -13010 GPRESSURE: 1132200 244.23 256.487 -38.8132 234.14 -126.599 178.752 26.7138 -98.2561 -1271.5 PRESSAVG: 1132200 644.039 -20.3533 43.6565 -20.3533 379.537 -98.6772 65.5583 -86.507 -1069.73 GPRESSAVG: 1132200 648.663 -27.4947 50.6678 -31.8722 376.302 -101.696 58.2796 -81.8634 -1078.9 ENERGY: 1132200 6382.3465 12283.8173 5014.6476 256.0281 -113379.8610 967.0061 1.9194 0.0000 35031.1367 -53442.9593 306.9210 -88474.0960 -53260.5300 308.4822 -12516.2625 -384.6228 455849.8922 -15.3832 -17.9775 LDB: ============= START OF LOAD BALANCING ============== 26360.7 LDB: ============== END OF LOAD BALANCING =============== 26360.7 SMD 1132300 -10.8655 -11.3053 1.19076 0 0 -495.785 PRESSURE: 1132300 -11769.3 122.059 -40.2491 122.059 -11471.1 -97.217 -20.7086 -95.8297 -13409.5 GPRESSURE: 1132300 629.823 91.5439 -66.7419 172.741 522.735 14.3781 -50.267 -36.6861 -1326.86 PRESSAVG: 1132300 713.084 23.3773 -34.5282 23.3773 489.483 -84.5984 -13.1289 -78.8505 -1105.49 GPRESSAVG: 1132300 704.499 20.912 -29.3658 31.3361 485.706 -72.8596 -1.88046 -88.6191 -1099.08 ENERGY: 1132300 6356.3783 12243.5859 5115.8143 232.9237 -113958.6044 1340.0524 1.7739 0.0000 35107.2245 -53560.8514 307.5877 -88668.0759 -53373.7021 308.2151 -12216.6216 -58.1019 454665.0151 32.3584 30.3762 LDB: ============= START OF LOAD BALANCING ============== 26363 LDB: TIME 26363 LOAD: AVG 1.54844 MAX 1.59148 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26295 LDB: TIME 26363 LOAD: AVG 1.54844 MAX 1.59148 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26295 LDB: ============== END OF LOAD BALANCING =============== 26363 SMD 1132400 -11.3163 -11.1812 1.43206 0 0 -512.62 PRESSURE: 1132400 -12283.9 -206.194 78.8849 -206.194 -11646.7 -151.456 94.0796 -144.373 -13263.6 GPRESSURE: 1132400 423.297 33.1916 -66.8912 -47.8832 316.855 30.0383 -143.899 103.628 -1061.87 PRESSAVG: 1132400 662.095 44.5628 65.1833 44.5628 544.409 26.716 81.725 28.6106 -1189.86 GPRESSAVG: 1132400 670.928 46.858 59.9094 46.7402 540.703 14.1562 80.3408 43.8621 -1183.49 ENERGY: 1132400 6360.0931 12248.2284 5055.0447 241.3985 -113685.3428 1071.7900 1.7296 0.0000 35089.6562 -53617.4024 307.4337 -88707.0586 -53434.8917 307.2988 -12398.0670 -107.2389 454067.1592 5.5486 9.3791 SMD 1132500 -11.2815 -11.3126 0.91263 0 0 -476.6 PRESSURE: 1132500 -11152.8 -14.5194 -126.84 -14.5194 -11539.4 107.71 -118.382 118.041 -13031.9 GPRESSURE: 1132500 913.358 66.4303 -131.782 94.4288 393.228 100.712 56.6209 189.907 -1114.09 PRESSAVG: 1132500 661.666 -29.0262 67.8421 -29.0262 542.235 37.9811 77.0225 47.6786 -1234.28 GPRESSAVG: 1132500 658.904 -33.3776 68.0219 -16.1032 554.512 34.8391 74.9953 42.1279 -1234.03 ENERGY: 1132500 6377.9638 12123.3766 5000.9726 265.9583 -113834.7506 1486.6450 1.6116 0.0000 34950.4918 -53627.7308 306.2145 -88578.2227 -53448.2219 307.5813 -11908.0137 64.1655 455541.8213 -10.1262 -6.8710 SMD 1132600 -11.1238 -10.9922 1.2116 0 0 -497.442 PRESSURE: 1132600 -11686.8 -144.927 48.7979 -144.927 -11848.6 200.223 69.7595 208.821 -13511.3 GPRESSURE: 1132600 690.857 5.7403 -69.25 -281.233 493.777 69.8434 -4.53921 279.219 -1194.11 PRESSAVG: 1132600 641.81 52.9366 51.4199 52.9366 545.098 68.7947 68.7105 77.7743 -1199.65 GPRESSAVG: 1132600 635.169 60.5893 57.1139 39.172 550.091 68.0938 67.7122 81.0204 -1191.95 ENERGY: 1132600 6336.6952 12225.1419 5044.2873 243.9236 -113859.4391 1450.4121 2.8369 0.0000 34961.1582 -53594.9838 306.3079 -88556.1420 -53412.9944 307.1614 -12348.8857 -3.1588 455672.1089 -4.2468 -2.2299 SMD 1132700 -10.9281 -11.4775 1.0038 0 0 -483.074 PRESSURE: 1132700 -11866.1 -108.992 341.942 -108.992 -11997.1 176.499 361.686 175.229 -13786.6 GPRESSURE: 1132700 769.445 -266.601 263.059 -44.0595 566.275 -17.7029 181.752 230.222 -1245.87 PRESSAVG: 1132700 698.547 58.1909 112.294 58.1909 559.985 20.8302 132.224 27.5198 -1173.4 GPRESSAVG: 1132700 699.4 54.1002 120.757 61.8763 553.07 18.7938 124.461 24.3263 -1174.8 ENERGY: 1132700 6277.1725 12379.9111 4995.9548 248.1127 -113988.1524 1350.1807 2.4045 0.0000 35183.7390 -53550.6770 308.2580 -88734.4160 -53365.8778 308.4403 -12549.9058 29.9498 454204.0672 28.3767 25.8895 SMD 1132800 -10.9896 -11.1219 1.2585 0 0 -500.839 PRESSURE: 1132800 -11366.3 79.4399 -168.622 79.4399 -11669.3 -129.528 -156.756 -133.835 -13297.5 GPRESSURE: 1132800 986.344 -69.2816 -321.315 -133.165 752.24 -119.113 -155.403 -106.014 -809.166 PRESSAVG: 1132800 831.514 19.5878 15.8587 19.5878 493.181 105.815 33.6283 103.737 -1282.55 GPRESSAVG: 1132800 833.014 17.313 0.57476 15.4558 489.727 115.426 51.5964 103.201 -1283.85 ENERGY: 1132800 6360.9644 12235.9613 5052.0628 253.1688 -113844.0592 1409.5530 2.5977 0.0000 34861.2587 -53668.4925 305.4327 -88529.7512 -53493.6737 307.8161 -12111.0284 309.8062 454730.4243 14.0491 12.9636 SMD 1132900 -11.544 -11.6695 1.00372 0 0 -483.207 PRESSURE: 1132900 -11017.8 -73.9387 32.7937 -73.9387 -11608 15.7949 43.5906 13.5083 -13317.8 GPRESSURE: 1132900 1040.77 -203.817 70.6855 -88.1193 579.659 -9.49457 197.588 -30.3934 -824.308 PRESSAVG: 1132900 684.478 69.3934 91.829 69.3934 434.362 42.6415 101.404 36.7927 -1121.05 GPRESSAVG: 1132900 685.203 88.906 91.2372 69.4929 440.344 44.177 98.9105 37.9138 -1129.39 ENERGY: 1132900 6410.7154 12275.5838 5070.6061 229.5926 -113787.5200 1415.5746 1.5253 0.0000 34838.2466 -53545.6755 305.2310 -88383.9221 -53372.8708 307.6484 -11981.1766 265.3743 454574.8955 -0.7375 -1.2802 SMD 1133000 -11.2552 -11.2171 1.41033 0 0 -511.528 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1133000 -11934.6 -197.617 101.872 -197.617 -11644.2 246.093 102.465 242.396 -14008 GPRESSURE: 1133000 412.779 -64.8155 11.1136 -23.9089 455.126 129.645 -7.4755 227.298 -1503.78 PRESSAVG: 1133000 651.369 68.5338 12.387 68.5338 393.833 89.5982 17.4842 87.9849 -1095.02 GPRESSAVG: 1133000 650.278 55.7551 16.8111 78.8394 390.865 84.8807 15.6819 85.8392 -1094.35 TIMING: 1133000 CPU: 26334.8, 0.0231754/step Wall: 26334.8, 0.0231754/step, 31.3318 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1133000 6413.7029 12193.5300 5037.3060 248.9245 -113625.8573 1264.6652 1.5607 0.0000 34988.2930 -53477.8749 306.5457 -88466.1679 -53295.9756 307.5782 -12528.9300 -211.9568 455167.9612 -16.6060 -17.7373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1133000 WRITING COORDINATES TO DCD FILE AT STEP 1133000 WRITING COORDINATES TO RESTART FILE AT STEP 1133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1133000 FINISHED WRITING RESTART VELOCITIES SMD 1133100 -11.2224 -11.382 1.01032 0 0 -483.804 PRESSURE: 1133100 -11032.5 -192.219 163.09 -192.219 -11044.8 15.3523 164.9 11.0153 -12851.1 GPRESSURE: 1133100 1104 92.6383 274.234 223.003 1102.65 63.2289 244.401 14.3995 -696.462 PRESSAVG: 1133100 664.239 26.4743 -12.5848 26.4743 462.482 -12.8555 -7.7532 -17.0781 -1105.58 GPRESSAVG: 1133100 659.876 28.7163 -12.1455 21.3029 466.782 -16.7027 -17.7287 -15.3001 -1098.62 ENERGY: 1133100 6322.3978 12291.6268 5007.9650 268.0944 -113854.1708 1503.0901 1.2262 0.0000 34975.4144 -53484.3561 306.4328 -88459.7705 -53301.0210 307.2810 -11642.8189 503.3986 454324.0573 7.0478 9.3460 SMD 1133200 -10.8071 -11.552 1.40108 0 0 -511.024 PRESSURE: 1133200 -11789.2 29.1675 -16.4917 29.1675 -12359 -286.753 -7.96929 -283.867 -13599.7 GPRESSURE: 1133200 264.372 123.697 -42.69 263.526 150.077 -223.175 89.1318 -203.755 -1554.56 PRESSAVG: 1133200 617.359 36.5997 -22.0093 36.5997 409.95 -3.63254 -14.5988 -5.76774 -1163.73 GPRESSAVG: 1133200 617.531 28.2807 -28.1863 38.7067 410.047 -0.575507 4.85013 0.0547451 -1164.9 ENERGY: 1133200 6302.0830 12256.7906 5022.9106 245.0815 -113444.0190 1054.5981 0.8233 0.0000 35119.4412 -53442.2908 307.6947 -88561.7320 -53261.0534 307.1273 -12582.6353 -380.0363 455771.8947 -45.4740 -45.7735 SMD 1133300 -10.5798 -10.8245 1.4652 0 0 -515.548 PRESSURE: 1133300 -12114 70.8941 -198.005 70.8941 -11974.8 135.008 -195.327 137.614 -13394.6 GPRESSURE: 1133300 296.543 164.105 -62.0043 174.707 383.898 -5.50309 -123.162 62.7697 -1238.92 PRESSAVG: 1133300 612.134 112.815 -24.0125 112.815 460.401 -126.493 -18.1604 -121.48 -1031.63 GPRESSAVG: 1133300 616.612 115.954 -17.0119 108.355 453.629 -126.64 -19.7462 -131.316 -1035.56 ENERGY: 1133300 6345.6381 12292.7738 5047.1171 236.9878 -113573.8513 1205.6464 0.4169 0.0000 34955.7716 -53489.4996 306.2607 -88445.2712 -53311.0103 307.5912 -12494.4824 -186.1592 456240.0322 13.6339 11.5606 SMD 1133400 -11.1693 -11.3171 1.47349 0 0 -516.194 PRESSURE: 1133400 -11481.7 -212.033 -253.336 -212.033 -11859.1 -240.418 -257.154 -231.359 -12569.4 GPRESSURE: 1133400 630.587 89.6586 -308.425 28.9811 542.732 -12.9546 -241.492 -142.386 -509.05 PRESSAVG: 1133400 562.818 48.0392 -42.5154 48.0392 519.682 30.2652 -42.3448 34.5656 -1081.51 GPRESSAVG: 1133400 559.263 49.5976 -52.659 42.23 516.917 39.9887 -48.1124 43.1095 -1082.72 ENERGY: 1133400 6339.2086 12121.3106 5117.8425 252.2400 -113542.0450 1366.7308 1.4023 0.0000 34789.6114 -53553.6989 304.8049 -88343.3103 -53373.8528 306.4441 -11970.0746 221.4230 455720.7021 0.3302 -2.1787 SMD 1133500 -10.8267 -11.6495 1.45228 0 0 -514.789 PRESSURE: 1133500 -11704.6 -396.626 33.5975 -396.626 -11937.7 -83.2147 27.5466 -73.1072 -13248 GPRESSURE: 1133500 497.59 -299.883 -87.3732 -313.826 548.564 37.8475 48.051 16.2069 -1314.41 PRESSAVG: 1133500 476 41.9483 -18.7514 41.9483 487.052 -46.0326 -25.9284 -35.8271 -1051.74 GPRESSAVG: 1133500 473.053 35.2203 -21.9236 41.6431 491.636 -58.3606 -22.4086 -45.0768 -1054.78 ENERGY: 1133500 6273.7510 12140.8316 5059.5709 247.5661 -113441.9959 1178.9245 2.3081 0.0000 34952.8681 -53586.1757 306.2353 -88539.0438 -53401.2330 306.7804 -12296.7758 -89.4195 456551.0552 -29.5613 -30.0287 SMD 1133600 -11.0357 -11.5985 1.90834 0 0 -546.546 PRESSURE: 1133600 -11655.5 81.9266 413.378 81.9266 -11528.3 227.594 410.562 238.348 -12293.4 GPRESSURE: 1133600 954.868 -154.522 462.187 38.4721 666.7 212.116 389.984 124.78 -689.177 PRESSAVG: 1133600 563.559 -51.3732 73.5497 -51.3732 544.105 4.81075 69.7043 17.5669 -1173.04 GPRESSAVG: 1133600 576.614 -60.2666 95.7276 -48.3069 541.378 12.289 64.1571 14.5306 -1171.86 ENERGY: 1133600 6273.0291 12201.5001 5047.6317 252.4975 -113682.4665 1242.8790 0.3514 0.0000 35140.3875 -53524.1902 307.8782 -88664.5777 -53334.5229 307.2521 -11825.7349 310.7968 455896.8027 -21.7926 -17.9576 SMD 1133700 -11.0446 -11.7894 1.50556 0 0 -518.63 PRESSURE: 1133700 -12115.1 161.776 -108.911 161.776 -12346 -108.079 -110.843 -86.914 -13111.5 GPRESSURE: 1133700 444.265 68.2072 -47.6107 128.379 33.4272 71.506 -2.16024 -9.45883 -1104.04 PRESSAVG: 1133700 574.189 10.917 156.523 10.917 543.679 -18.4528 156.81 -4.0068 -1148.89 GPRESSAVG: 1133700 573.452 15.8896 132.836 16.7189 544.429 -18.3876 161.356 -0.823324 -1155.15 ENERGY: 1133700 6356.0035 12211.5604 5053.9803 249.2892 -113551.8115 1255.6410 1.6952 0.0000 34924.3226 -53499.3194 305.9852 -88423.6420 -53315.0108 306.4839 -12524.2209 -208.7814 457447.4022 -10.3415 -12.4232 SMD 1133800 -11.038 -11.7683 1.67657 0 0 -530.581 PRESSURE: 1133800 -12166.2 -51.9533 -55.2138 -51.9533 -12265.2 -98.9425 -62.2481 -75.1963 -13374.9 GPRESSURE: 1133800 316.551 -56.3174 61.4666 -184.087 243.727 -10.7368 111.285 39.2927 -1320.78 PRESSAVG: 1133800 629.531 -80.424 6.36949 -80.424 465.388 -7.48609 1.04024 15.5612 -1123.37 GPRESSAVG: 1133800 631.137 -75.3709 11.2466 -84.6819 460.991 -10.5179 1.44046 13.1024 -1118 ENERGY: 1133800 6351.0235 12324.0328 5041.8143 232.9822 -113614.1705 1346.6929 1.9943 0.0000 34752.2405 -53563.3900 304.4775 -88315.6305 -53379.7550 306.9642 -12602.0889 -253.5009 456743.2655 -9.4832 -8.6255 SMD 1133900 -11.1463 -11.8523 1.88548 0 0 -545.166 PRESSURE: 1133900 -11555.4 256.284 292.421 256.284 -11689 229.389 289.872 239.091 -13261.9 GPRESSURE: 1133900 684.55 90.8439 257.243 44.3526 559.146 378.85 196.669 192.299 -1237.1 PRESSAVG: 1133900 585.209 1.87647 10.7575 1.87647 600.461 -73.1814 2.67031 -59.15 -1151.09 GPRESSAVG: 1133900 578.324 4.70506 11.569 4.87979 605.641 -79.2367 -3.87942 -49.0856 -1147.38 ENERGY: 1133900 6240.3310 12231.5837 5038.3967 226.7184 -113453.8867 1162.9604 0.5897 0.0000 35062.0791 -53491.2276 307.1921 -88553.3068 -53297.6029 307.6328 -12168.7695 2.2002 456072.0825 11.5270 12.1963 SMD 1134000 -11.1143 -11.6939 1.44433 0 0 -514.584 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1134000 -12200.1 83.6013 44.0276 83.6013 -12130.2 -96.1336 37.1884 -86.0823 -13264.9 GPRESSURE: 1134000 233.707 -177.47 118.643 -2.49406 264.885 -111.88 -5.33903 -56.4843 -1405.4 PRESSAVG: 1134000 482.693 -8.29188 20.4233 -8.29188 595.421 -30.6453 19.1165 -20.4885 -1224.45 GPRESSAVG: 1134000 473.876 -7.57366 30.8385 -3.25595 597.009 -30.6947 13.5427 -31.7495 -1232.27 TIMING: 1134000 CPU: 26358.1, 0.0232997/step Wall: 26358.1, 0.0232997/step, 31.4934 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1134000 6374.6888 12224.4353 5029.0358 246.0418 -113589.8025 1188.3975 0.9530 0.0000 34929.0531 -53597.1972 306.0266 -88526.2503 -53417.2487 307.4927 -12531.7568 -302.2688 455619.6458 -48.7782 -53.7958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1134000 WRITING COORDINATES TO DCD FILE AT STEP 1134000 WRITING COORDINATES TO RESTART FILE AT STEP 1134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1134000 FINISHED WRITING RESTART VELOCITIES SMD 1134100 -11.3307 -11.9401 1.38927 0 0 -510.828 PRESSURE: 1134100 -11655.5 162.796 14.2762 162.796 -11250.3 -67.9758 8.3636 -62.5878 -13035.2 GPRESSURE: 1134100 654.813 -7.50849 -133.519 -186.561 805.528 -37.5322 18.9805 29.3421 -1024.51 PRESSAVG: 1134100 665.033 22.9462 16.71 22.9462 580.514 -4.90696 10.9138 2.29343 -1184.73 GPRESSAVG: 1134100 669.415 20.6925 8.45183 19.8606 569.386 0.0893396 18.3679 6.70233 -1171.44 ENERGY: 1134100 6352.5728 12098.0564 5068.3413 241.4530 -113675.4178 1343.6020 0.6999 0.0000 34835.1675 -53735.5248 305.2041 -88570.6923 -53553.8219 306.5529 -11980.3086 145.2782 455890.7325 20.2732 22.4539 SMD 1134200 -10.952 -11.5801 1.56545 0 0 -523.139 PRESSURE: 1134200 -11247.6 -149.882 -168.622 -149.882 -11470.2 13.3866 -167.699 18.601 -12765.9 GPRESSURE: 1134200 899.735 -84.8043 -298.912 -153.214 445.752 -41.2253 -159.305 -17.8029 -964.763 PRESSAVG: 1134200 619.319 -12.9589 93.3087 -12.9589 539.539 -28.3877 87.295 -22.73 -1172.17 GPRESSAVG: 1134200 625.757 -10.6476 92.0123 -9.37233 544.244 -35.9349 83.3071 -23.076 -1176.84 ENERGY: 1134200 6339.5043 12181.7685 5041.2346 257.2337 -113703.6425 1388.4500 1.2772 0.0000 34807.9185 -53686.2558 304.9653 -88494.1743 -53505.7706 306.0826 -11827.8733 126.9083 455504.0828 -4.4369 -2.2785 SMD 1134300 -10.7198 -11.5742 1.45468 0 0 -515.512 PRESSURE: 1134300 -11971.6 -168.369 -109.37 -168.369 -12051.2 -264.632 -99.1312 -261.926 -13246.9 GPRESSURE: 1134300 349.872 -297.508 -108.428 77.7062 440.891 -102.004 -225.861 -110.718 -952.69 PRESSAVG: 1134300 618.301 -67.0096 59.1015 -67.0096 501.88 -77.9486 66.5557 -78.4027 -1159 GPRESSAVG: 1134300 611.112 -67.321 58.3516 -73.0793 512.538 -78.0032 70.6209 -71.4138 -1159.11 ENERGY: 1134300 6360.8513 12104.7876 5095.5062 265.3869 -113696.4827 1397.0535 1.0856 0.0000 34883.6948 -53588.1169 305.6292 -88471.8117 -53405.3162 306.4346 -12423.2367 -53.9758 456153.6960 -12.9409 -11.8207 SMD 1134400 -11.1395 -11.6942 1.25711 0 0 -501.855 PRESSURE: 1134400 -11119.9 -157.487 -170.744 -157.487 -12087.4 -28.0629 -160.771 -19.0327 -13304.8 GPRESSURE: 1134400 1270.59 -56.4058 -344.735 -135.866 393.76 -59.3399 -329.307 -130.697 -966.813 PRESSAVG: 1134400 755.109 -60.845 112.979 -60.845 432.369 -8.14002 120.588 -1.4504 -1119.96 GPRESSAVG: 1134400 750.73 -65.3334 116.364 -67.901 428.047 -4.10176 114.892 -13.6235 -1113.61 ENERGY: 1134400 6300.2116 12235.9048 5021.3540 232.6111 -113523.4494 1396.5202 1.2800 0.0000 34658.5857 -53676.9820 303.6570 -88335.5678 -53492.3155 306.3847 -12170.7015 232.5136 456281.0786 22.5077 21.7212 SMD 1134500 -11.0388 -11.1486 1.20865 0 0 -498.557 PRESSURE: 1134500 -11519.1 -377.695 -27.4487 -377.695 -12149.1 203.167 -16.592 212.874 -13474 GPRESSURE: 1134500 741.429 -268.588 -13.9844 -202.495 261.029 212.376 -130.651 289.573 -1283.2 PRESSAVG: 1134500 781.198 -38.0919 -16.1024 -38.0919 430.553 12.4592 -6.93226 24.7581 -1319.33 GPRESSAVG: 1134500 787.674 -40.0821 -11.5578 -28.5079 427.719 20.9642 7.33232 34.0267 -1324.82 ENERGY: 1134500 6372.4470 12243.8723 5018.9969 233.2341 -113657.5090 1417.8287 1.2179 0.0000 34755.9204 -53613.9917 304.5098 -88369.9121 -53433.7570 306.2242 -12380.7039 -93.5821 456406.8578 -35.8594 -36.4771 SMD 1134600 -11.0416 -11.5128 1.05534 0 0 -487.975 PRESSURE: 1134600 -11465.4 56.1789 141.386 56.1789 -11972.3 15.2088 150.788 42.1144 -13399.9 GPRESSURE: 1134600 665.488 -124.465 56.0856 -88.1465 386.818 68.187 -30.4463 91.5792 -1095.15 PRESSAVG: 1134600 772.47 -2.38401 134.596 -2.38401 476.037 20.6572 142.493 40.699 -1249.92 GPRESSAVG: 1134600 773.568 2.187 133.706 -1.91668 473.8 17.3694 130.605 34.8178 -1252.84 ENERGY: 1134600 6417.1585 12025.5143 5052.2993 243.9015 -113583.9038 1228.3378 2.3036 0.0000 34952.1997 -53662.1891 306.2294 -88614.3888 -53485.2884 306.7202 -12279.1765 -14.2823 457623.9202 -0.4699 -1.8248 SMD 1134700 -10.9155 -11.2337 1.18806 0 0 -497.266 PRESSURE: 1134700 -11849 -190.868 184.198 -190.868 -12270.4 60.8991 187.689 88.0256 -13402.3 GPRESSURE: 1134700 382.536 -135.528 57.0203 -197.659 -38.9641 25.628 93.1342 209.599 -1219.5 PRESSAVG: 1134700 776.395 -46.3172 137.347 -46.3172 436.438 148.353 143.265 173.414 -1184.57 GPRESSAVG: 1134700 770.126 -48.0402 129.589 -42.1553 434.319 139.519 152.628 165.948 -1180.99 ENERGY: 1134700 6381.2130 12107.3280 5037.3226 246.2058 -113611.4762 1282.0562 1.5660 0.0000 34924.6719 -53631.1125 305.9883 -88555.7844 -53453.8711 307.3289 -12507.2602 -291.9764 456744.2012 9.4203 7.8200 SMD 1134800 -10.9157 -11.273 0.966125 0 0 -481.915 PRESSURE: 1134800 -10806.2 -9.90443 343.049 -9.90443 -11187 -26.7472 337.311 -7.27281 -13071 GPRESSURE: 1134800 1310.04 10.0372 329.019 -0.324992 694.901 104.959 47.2005 134.701 -1146.51 PRESSAVG: 1134800 808.663 -91.7794 152.744 -91.7794 387.236 -2.59047 147.789 19.2294 -1263.33 GPRESSAVG: 1134800 807.814 -84.8006 154.887 -101.209 388.571 -0.171876 150.722 25.5131 -1266.94 ENERGY: 1134800 6262.9343 12297.0871 5012.6081 229.9078 -113706.1696 1474.8674 1.2871 0.0000 34762.9697 -53664.5081 304.5715 -88427.4777 -53488.9132 306.9644 -11688.0946 286.1433 456341.2121 -22.4778 -23.5168 SMD 1134900 -10.9823 -11.3691 1.15059 0 0 -494.801 PRESSURE: 1134900 -11310.4 123.475 234.234 123.475 -11251.7 -124.659 232.909 -101.766 -13380.8 GPRESSURE: 1134900 676.537 121.584 -30.6776 61.8682 633.519 -155.215 132.277 188.717 -1081.74 PRESSAVG: 1134900 769.478 6.84194 117.5 6.84194 574.584 68.9858 112.725 90.0046 -1310.27 GPRESSAVG: 1134900 778.849 -5.89312 118.968 12.375 580.506 69.4743 102.065 90.5478 -1309.21 ENERGY: 1134900 6353.5010 12266.7302 5014.4337 244.3425 -113681.5031 1362.6370 1.9711 0.0000 34836.5500 -53601.3376 305.2162 -88437.8875 -53423.6618 306.1425 -11980.9756 76.1048 455304.2637 11.2635 16.7150 SMD 1135000 -10.8621 -11.505 1.60778 0 0 -526.636 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1135000 -11578 -167.704 202.83 -167.704 -11645.9 -338.225 206.486 -331.109 -13628.2 GPRESSURE: 1135000 563.962 157.722 62.0418 232.109 469.84 15.558 117.732 -45.4413 -1373.63 PRESSAVG: 1135000 761.039 -83.9401 37.2175 -83.9401 532.063 12.6668 39.9318 28.5129 -1388.74 GPRESSAVG: 1135000 762.293 -79.8002 44.0596 -83.4061 529.788 9.98502 43.6027 35.074 -1387.85 TIMING: 1135000 CPU: 26381.4, 0.0233064/step Wall: 26381.4, 0.0233064/step, 31.496 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1135000 6330.3272 12145.4026 5035.1072 244.2463 -113705.2185 1410.2496 0.8831 0.0000 35037.4078 -53501.5947 306.9760 -88539.0025 -53318.9057 306.9682 -12283.9976 -113.2744 455420.4811 -31.8780 -31.9215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1135000 WRITING COORDINATES TO DCD FILE AT STEP 1135000 WRITING COORDINATES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART VELOCITIES SMD 1135100 -10.974 -11.7309 1.61313 0 0 -527.077 PRESSURE: 1135100 -12045.2 -23.6755 82.6813 -23.6755 -11369.9 -224.502 87.7282 -219.789 -13691.9 GPRESSURE: 1135100 604.125 168.81 32.2725 118.477 949.998 22.8309 -179.677 -43.1428 -1136.54 PRESSAVG: 1135100 757.854 -82.1139 68.2644 -82.1139 563.157 -94.099 72.9737 -88.7975 -1342.51 GPRESSAVG: 1135100 753.011 -73.4342 65.617 -91.8589 563.754 -93.6499 69.501 -85.978 -1334.97 ENERGY: 1135100 6301.0641 12180.2370 5036.2497 246.4728 -113809.8741 1365.8549 0.5118 0.0000 35110.0012 -53569.4827 307.6120 -88679.4839 -53383.5654 307.4984 -12369.0081 139.1941 454033.3501 -7.1650 -6.0681 SMD 1135200 -10.8722 -11.5068 1.91608 0 0 -548.195 PRESSURE: 1135200 -11888.4 -234.917 262.33 -234.917 -11379.8 131.844 260.111 138.38 -13423.5 GPRESSURE: 1135200 704.945 -76.51 196.209 -93.5336 708.207 326.823 129.799 224.503 -1004.53 PRESSAVG: 1135200 682.528 -42.8738 148.064 -42.8738 661.67 -53.3337 150.498 -48.7266 -1272.52 GPRESSAVG: 1135200 686.777 -49.6482 146.536 -39.0443 649.964 -43.2984 154.86 -62.8954 -1278.09 ENERGY: 1135200 6365.3137 12298.9190 5039.2626 233.9602 -113752.5458 1429.7625 0.5340 0.0000 34916.2487 -53468.5452 305.9145 -88384.7938 -53285.1791 308.1709 -12230.5522 136.2064 454081.6707 23.8929 19.5500 SMD 1135300 -10.9321 -11.6199 1.79589 0 0 -539.914 PRESSURE: 1135300 -11464.6 -54.4776 215.918 -54.4776 -11365.7 -220.975 214.253 -221.136 -13477.3 GPRESSURE: 1135300 853.955 -77.0851 147.736 -166.942 575.217 -252.464 78.7914 -58.7456 -1380.61 PRESSAVG: 1135300 767.766 -59.5798 58.5214 -59.5798 473.325 -0.896236 57.4154 4.1344 -1308.16 GPRESSAVG: 1135300 763.089 -59.6108 65.7178 -64.2306 478.736 -15.8342 54.3435 9.00534 -1311.79 ENERGY: 1135300 6369.7626 12311.1192 4987.8985 243.2391 -113467.1261 1104.7705 0.5894 0.0000 35019.0228 -53430.7240 306.8149 -88449.7469 -53246.9661 307.2388 -12102.5376 16.1869 454469.4156 -22.3565 -23.3221 SMD 1135400 -10.8542 -11.7858 1.57085 0 0 -524.347 PRESSURE: 1135400 -11259.5 28.3552 -39.9495 28.3552 -11160.5 -140.337 -41.0344 -137.442 -13263.9 GPRESSURE: 1135400 1018.29 -48.746 13.1563 -7.42578 726.434 -186.923 12.9744 116.481 -1199.28 PRESSAVG: 1135400 723.093 57.7907 111.948 57.7907 487.601 -1.71991 109.647 -2.61031 -1196.43 GPRESSAVG: 1135400 725.501 66.3992 98.4351 60.6783 485.466 2.81507 111.682 -3.57561 -1200.42 ENERGY: 1135400 6361.6911 12220.9417 4986.3652 237.2552 -113469.9751 1236.2694 0.8563 0.0000 35021.3012 -53405.2951 306.8349 -88426.5963 -53223.8818 307.8558 -11894.6126 181.8156 455610.8836 4.7556 3.5147 SMD 1135500 -10.7428 -11.8504 1.84241 0 0 -543.285 PRESSURE: 1135500 -11067.6 16.8435 75.5184 16.8435 -11196.4 674.733 73.8687 670.177 -13198.2 GPRESSURE: 1135500 1138.54 -120.854 301.085 -183.259 868.985 397.84 292.68 329.717 -1006.33 PRESSAVG: 1135500 754.313 30.2724 87.6486 30.2724 496.715 -33.5792 81.109 -30.8512 -1237.66 GPRESSAVG: 1135500 745.511 21.7496 96.7144 44.3279 503.819 -34.1433 82.8111 -30.6848 -1232.24 ENERGY: 1135500 6223.3860 12276.2371 5006.8473 240.8705 -113919.8529 1398.5200 1.8326 0.0000 35330.8906 -53441.2688 309.5473 -88772.1594 -53257.8805 308.0750 -11820.7425 333.7317 454978.0683 4.4570 5.6970 SMD 1135600 -11.074 -11.9928 1.67315 0 0 -531.594 PRESSURE: 1135600 -11754.7 192.767 129.685 192.767 -11133.1 -3.18301 126.437 9.13107 -13072.2 GPRESSURE: 1135600 390.417 -37.1703 79.2305 5.86106 549.51 -264.946 320.9 -130.103 -1192.09 PRESSAVG: 1135600 650.467 -55.0904 51.458 -55.0904 531.44 30.0251 48.1744 37.7017 -1268.98 GPRESSAVG: 1135600 659.113 -56.298 48.9617 -70.9275 531.857 38.9876 50.4617 29.8279 -1268.93 ENERGY: 1135600 6405.1583 12180.6335 4993.8802 233.7737 -113727.4288 1387.4638 2.1474 0.0000 35192.7957 -53331.5761 308.3374 -88524.3718 -53150.1506 308.7871 -11986.6673 -84.0526 455789.4673 -29.0243 -25.9875 SMD 1135700 -11.1456 -11.8854 1.57861 0 0 -525.095 PRESSURE: 1135700 -11831.9 78.7153 223.639 78.7153 -11556.8 15.8241 215.324 38.1566 -13615 GPRESSURE: 1135700 491.683 141.084 109.67 -40.9625 536.761 19.4576 211.441 -25.3511 -1011.15 PRESSAVG: 1135700 755.13 -41.0724 82.104 -41.0724 446.285 -95.2604 72.3341 -75.8734 -1112.08 GPRESSAVG: 1135700 762.082 -36.6174 80.6448 -36.3266 448.731 -101.02 66.3 -65.659 -1108.19 ENERGY: 1135700 6382.7678 12169.2724 5027.0537 253.5566 -113493.1977 1329.6573 2.3529 0.0000 34983.6060 -53344.9310 306.5046 -88328.5370 -53166.7178 308.1670 -12334.5625 5.7651 456280.2078 29.7788 34.2089 SMD 1135800 -11.171 -11.731 1.63163 0 0 -528.848 PRESSURE: 1135800 -11893.4 256.647 343.894 256.647 -11661 -6.77642 331.49 8.86208 -13297.1 GPRESSURE: 1135800 979.1 20.9218 535.133 160.643 603.814 -129.762 157.925 26.4169 -1019.44 PRESSAVG: 1135800 668.503 24.5207 168.614 24.5207 552.717 -11.4455 157.41 6.0369 -1253.47 GPRESSAVG: 1135800 661.565 14.6966 167.891 21.9028 552.235 -4.70716 158.457 -0.203243 -1253.68 ENERGY: 1135800 6354.1182 12182.1458 4998.3309 233.6006 -113778.3308 1560.7893 1.4247 0.0000 34993.1564 -53454.7650 306.5883 -88447.9215 -53271.5629 307.3625 -12283.8249 187.8233 455438.6982 -10.7485 -13.2925 SMD 1135900 -11.0499 -11.9094 1.25979 0 0 -503.083 PRESSURE: 1135900 -11538.7 -177.108 11.961 -177.108 -11594.6 -201.363 19.1501 -187.546 -13351 GPRESSURE: 1135900 995.077 -66.6137 -72.3502 -17.3792 398.66 -327.566 181.873 -284.402 -1256.45 PRESSAVG: 1135900 658.948 -114.815 142.591 -114.815 503.219 29.4878 141.108 42.2175 -1198.97 GPRESSAVG: 1135900 656.537 -103.408 153.567 -101.303 500.463 23.1552 139.519 47.1222 -1199.46 ENERGY: 1135900 6312.3371 12350.6205 5008.3236 240.0333 -113583.1287 1310.2933 1.8163 0.0000 34949.9110 -53409.7936 306.2094 -88359.7046 -53223.5890 307.5646 -12161.4211 45.7625 456638.8200 -12.2681 -14.1526 SMD 1136000 -11.1252 -11.7072 1.2135 0 0 -499.936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1136000 -11983.3 -487.484 533.833 -487.484 -11609 -280.72 535.447 -255.696 -13428.3 GPRESSURE: 1136000 523 -263.664 244.57 -289.097 497.573 -65.248 392.085 -172.317 -1050.49 PRESSAVG: 1136000 724.64 -187.556 70.324 -187.556 442.368 -18.1451 74.131 -0.453746 -1246.44 GPRESSAVG: 1136000 719.654 -181.918 58.7126 -187.592 430.828 -31.4252 74.0681 -2.13354 -1235.78 TIMING: 1136000 CPU: 26404.7, 0.0232292/step Wall: 26404.7, 0.0232292/step, 31.3852 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1136000 6401.4980 12121.2016 4989.1857 232.9244 -113643.3828 1371.1871 1.7904 0.0000 35233.6960 -53291.8995 308.6957 -88525.5955 -53108.8433 308.2735 -12340.1928 -9.9728 456265.9209 -26.4776 -28.4313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1136000 WRITING COORDINATES TO DCD FILE AT STEP 1136000 WRITING COORDINATES TO RESTART FILE AT STEP 1136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1136000 FINISHED WRITING RESTART VELOCITIES SMD 1136100 -10.9109 -11.7225 1.11318 0 0 -493.035 PRESSURE: 1136100 -11841.4 -241.737 448.259 -241.737 -11523.7 -95.4673 454.101 -84.1539 -13134.7 GPRESSURE: 1136100 555.758 -266.426 319.705 -193.054 633.065 15.9162 213.477 -45.6932 -1034.85 PRESSAVG: 1136100 624.771 -82.9252 111.885 -82.9252 458.34 -47.1554 113.645 -30.7237 -1092.36 GPRESSAVG: 1136100 629.652 -81.324 105.416 -92.1566 458.526 -33.7335 120.889 -34.7142 -1098.99 ENERGY: 1136100 6344.3800 12270.6440 4983.7318 238.4136 -113453.6513 1315.8521 1.4063 0.0000 35089.3734 -53209.8501 307.4313 -88299.2235 -53021.9035 308.3693 -12166.5670 51.3235 457119.8160 -3.0827 -3.6037 SMD 1136200 -10.8486 -11.8334 1.53374 0 0 -522.325 PRESSURE: 1136200 -11257.4 -619.422 149.921 -619.422 -11283.7 -215.798 156.673 -205.961 -13097.7 GPRESSURE: 1136200 1022.2 -284.578 29.6964 -328.486 701.952 -52.636 126.656 -92.4043 -1068.68 PRESSAVG: 1136200 750.573 -68.9009 36.6335 -68.9009 489.664 -118.441 41.65 -110.231 -1213.94 GPRESSAVG: 1136200 747.982 -81.0713 42.8841 -75.7698 487.262 -122.669 28.6888 -104.012 -1219.52 ENERGY: 1136200 6423.1313 12184.5628 5004.4060 252.2498 -113623.6431 1426.9103 1.1730 0.0000 35101.9619 -53229.2482 307.5416 -88331.2101 -53046.4430 308.4196 -11879.5969 218.4908 456473.5020 8.7643 5.2426 LDB: ============= START OF LOAD BALANCING ============== 26453.7 LDB: ============== END OF LOAD BALANCING =============== 26453.7 SMD 1136300 -11.1892 -11.925 1.31897 0 0 -507.473 PRESSURE: 1136300 -11470.6 -4.4237 457.57 -4.4237 -11784.5 -237.906 460.43 -230.707 -13860.1 GPRESSURE: 1136300 446.132 171.68 157.746 255.499 164.948 -74.1372 231.712 -140.153 -1773.57 PRESSAVG: 1136300 724.206 -5.5759 45.4496 -5.5759 648.877 -54.5805 48.0913 -45.2928 -1275.92 GPRESSAVG: 1136300 719.342 2.60388 38.4507 3.35116 655.184 -51.6585 55.5385 -43.1601 -1273.69 ENERGY: 1136300 6452.3205 12255.4438 4978.7850 248.3886 -113499.6292 1322.2342 1.1879 0.0000 34970.6711 -53270.5982 306.3913 -88241.2693 -53086.1516 308.0349 -12371.7607 -387.4975 456913.8106 32.3871 33.6129 LDB: ============= START OF LOAD BALANCING ============== 26456 LDB: TIME 26456 LOAD: AVG 1.5425 MAX 1.58852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25933 LDB: TIME 26456 LOAD: AVG 1.5425 MAX 1.58852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25933 LDB: ============== END OF LOAD BALANCING =============== 26456 SMD 1136400 -11.0791 -11.6686 1.93064 0 0 -550.04 PRESSURE: 1136400 -11490.5 -13.7486 207.143 -13.7486 -11611.2 -184.332 217.091 -178.736 -12960.5 GPRESSURE: 1136400 448.882 69.1545 72.8157 -36.0879 357.396 -8.1306 105.489 127.116 -1171.78 PRESSAVG: 1136400 735.037 -51.4912 24.8481 -51.4912 492.454 -159.637 26.4519 -151.92 -1165.57 GPRESSAVG: 1136400 744.166 -55.5468 31.0575 -61.1262 501.458 -154.268 36.106 -144.565 -1167.3 ENERGY: 1136400 6292.2038 12205.8206 4991.7301 248.9239 -113397.7903 1267.7497 0.2378 0.0000 35076.0204 -53315.1040 307.3143 -88391.1245 -53126.1282 307.8050 -12020.7238 -121.8344 456565.0160 20.6411 26.1077 SMD 1136500 -11.0793 -11.659 1.91387 0 0 -548.945 PRESSURE: 1136500 -11562.4 -256.266 110.477 -256.266 -11423.4 89.0958 134.621 95.7207 -13684.8 GPRESSURE: 1136500 859.954 -72.9714 59.0446 -107.1 552.776 121.491 235.052 224.899 -1277.54 PRESSAVG: 1136500 673.197 -37.556 21.7575 -37.556 591.912 -145.432 41.025 -139.837 -1291.66 GPRESSAVG: 1136500 676.424 -44.6843 29.1903 -25.2396 582.261 -137.557 38.0962 -160.45 -1282.34 ENERGY: 1136500 6289.7611 12023.9502 5089.6572 259.8257 -113699.2265 1219.4327 1.3647 0.0000 35417.3836 -53397.8513 310.3051 -88815.2349 -53212.6138 308.6049 -12223.5397 45.0617 455675.7517 -8.8514 -7.8851 SMD 1136600 -11.0949 -11.5473 1.65341 0 0 -530.918 PRESSURE: 1136600 -11469.4 10.1774 -82.5798 10.1774 -11490.1 -364.617 -64.4925 -360.959 -13580.6 GPRESSURE: 1136600 927.126 119.524 -190.562 108.675 600.176 -122.454 -123.174 22.8108 -1219.71 PRESSAVG: 1136600 691.937 -40.6885 73.5596 -40.6885 519.479 -120.603 100.838 -113.641 -1291.55 GPRESSAVG: 1136600 698.577 -33.2724 68.0363 -43.7364 525.763 -128.494 96.5706 -98.5801 -1298.63 ENERGY: 1136600 6423.8381 12277.4103 5059.1179 236.9621 -113550.5168 1349.9859 0.5509 0.0000 34980.1452 -53222.5063 306.4743 -88202.6515 -53040.2108 308.9508 -12180.0374 102.5314 456073.8331 -26.7116 -24.7644 SMD 1136700 -11.0828 -11.9269 1.3283 0 0 -508.399 PRESSURE: 1136700 -12184.3 -130.466 -263.486 -130.466 -11615.3 -463.693 -247.027 -456.58 -13755.3 GPRESSURE: 1136700 460.681 -28.2098 15.3508 89.7193 534.133 -192.701 155.437 -41.7169 -1140.13 PRESSAVG: 1136700 668.712 -58.3131 2.52591 -58.3131 629.071 -27.352 20.4343 -24.7247 -1153.81 GPRESSAVG: 1136700 671.481 -64.5912 7.98167 -54.7529 635.794 -18.6487 21.4684 -25.0165 -1155.82 ENERGY: 1136700 6285.5024 12220.8074 5001.4825 248.3604 -113526.6416 1126.8246 0.4197 0.0000 35364.3537 -53278.8908 309.8405 -88643.2445 -53091.3303 309.1692 -12518.3095 -48.4396 455340.3631 47.9897 50.4857 SMD 1136800 -11.1445 -11.4459 1.72487 0 0 -536.021 PRESSURE: 1136800 -11247.8 165.773 -59.8286 165.773 -11274.4 231.372 -41.0931 231.983 -13054 GPRESSURE: 1136800 1490.12 67.7685 -88.2191 132.367 982.795 114.372 13.8172 176.148 -577.953 PRESSAVG: 1136800 774.38 3.61937 -71.1969 3.61937 491.746 -110.889 -50.3759 -106.964 -1374.65 GPRESSAVG: 1136800 761.119 18.5153 -72.5803 -1.32992 488.444 -123.295 -47.6921 -112.314 -1370.14 ENERGY: 1136800 6244.3451 12355.7541 5067.2032 251.0460 -113632.7004 1256.5602 0.8966 0.0000 35114.4051 -53342.4901 307.6506 -88456.8952 -53149.9980 308.4026 -11858.7079 631.6557 454972.2254 -36.1744 -40.1918 SMD 1136900 -10.7794 -11.4759 1.52887 0 0 -522.473 PRESSURE: 1136900 -12228.7 28.04 364.386 28.04 -12298.7 -455.426 387.906 -456.374 -13658 GPRESSURE: 1136900 471.304 29.5207 136.862 -16.3571 413.226 -445.258 43.9479 -198.36 -1357.23 PRESSAVG: 1136900 800.653 58.4978 144.749 58.4978 512.724 -87.9989 163.187 -89.3094 -1275.85 GPRESSAVG: 1136900 797.911 53.1874 142.905 53.8939 509 -74.1559 160.774 -82.2168 -1276.33 ENERGY: 1136900 6361.3654 12200.1687 5049.7213 235.1328 -113563.5941 1180.4596 1.8371 0.0000 35130.3176 -53404.5917 307.7900 -88534.9093 -53218.7821 307.6370 -12728.4622 -157.5661 455359.0646 12.5091 10.1942 SMD 1137000 -11.2124 -11.5504 1.20051 0 0 -499.729 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1137000 -12151.4 47.3962 695.95 47.3962 -11997.3 -172.699 711.745 -159.268 -13748.4 GPRESSURE: 1137000 225.38 279.952 417.241 115.097 36.4471 21.3884 424.283 -6.61353 -1640.37 PRESSAVG: 1137000 771.227 79.7213 243.113 79.7213 431.785 -27.9727 261.344 -23.3342 -1138.25 GPRESSAVG: 1137000 767.063 79.0924 237.055 81.639 431.681 -39.7641 262.369 -18.6123 -1141.48 TIMING: 1137000 CPU: 26427.9, 0.0232231/step Wall: 26427.9, 0.0232231/step, 31.3706 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1137000 6364.9715 12320.0417 5020.6141 241.5456 -113617.8251 1061.8139 1.2926 0.0000 35176.5894 -53430.9563 308.1954 -88607.5457 -53247.4003 308.1869 -12632.4047 -459.5127 455557.4975 21.5884 19.0868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1137000 WRITING COORDINATES TO DCD FILE AT STEP 1137000 WRITING COORDINATES TO RESTART FILE AT STEP 1137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1137000 FINISHED WRITING RESTART VELOCITIES SMD 1137100 -11.5541 -11.3816 0.940571 0 0 -481.738 PRESSURE: 1137100 -10941.2 -0.0456382 288.631 -0.0456381 -11547.4 -26.8958 303.476 -22.5214 -12938.2 GPRESSURE: 1137100 1069.46 111.89 341.771 122.796 399.918 131.042 155.818 0.0997901 -1012.83 PRESSAVG: 1137100 673.345 130.515 205.523 130.515 402.168 -17.5441 220.995 -9.99615 -1013.24 GPRESSAVG: 1137100 672.917 128.687 217.295 129.313 400.042 -11.5648 226.978 -12.4498 -1017.92 ENERGY: 1137100 6393.0668 12212.2527 5019.8286 233.4345 -113705.9393 1257.8380 1.0665 0.0000 35154.4950 -53433.9572 308.0018 -88588.4522 -53251.7261 308.2318 -11808.9254 152.1825 455126.8438 20.7590 18.3454 SMD 1137200 -11.4149 -11.5575 0.814443 0 0 -473.044 PRESSURE: 1137200 -11993.8 179.375 348.829 179.375 -11567.9 142.922 359.221 144.582 -13212.4 GPRESSURE: 1137200 399.502 159.073 291.604 55.26 686.157 189.04 250.748 178.113 -1225.65 PRESSAVG: 1137200 718.538 18.6934 229.703 18.6934 467.337 29.7295 241.343 31.5988 -1183.96 GPRESSAVG: 1137200 723.57 23.979 225.648 21.1233 469.329 34.6103 230.151 15.6319 -1180.1 ENERGY: 1137200 6377.2584 12300.0500 5072.9802 263.9621 -113610.2918 1149.6566 0.9598 0.0000 35076.4160 -53369.0087 307.3177 -88445.4247 -53180.3338 308.4872 -12258.0267 -46.6651 453817.7490 0.6373 4.2672 SMD 1137300 -11.0906 -11.5972 0.956775 0 0 -483.002 PRESSURE: 1137300 -11646.8 85.929 127.839 85.929 -12299.5 -186.339 135.315 -190.021 -13062.2 GPRESSURE: 1137300 552.068 33.9392 102.436 -17.9875 160.747 30.1532 173.05 21.003 -1087.71 PRESSAVG: 1137300 770.195 27.4307 214.82 27.4307 453.861 -123.764 224.918 -124.389 -1210.98 GPRESSAVG: 1137300 780.406 32.3142 205.475 24.3394 452.452 -127.455 228.901 -113.978 -1212.35 ENERGY: 1137300 6380.7271 12346.9603 4984.2512 270.5230 -113709.0990 1255.1511 0.9956 0.0000 35119.3939 -53351.0969 307.6943 -88470.4908 -53165.4980 308.6523 -12336.1715 -124.9662 454012.4666 4.3599 6.8353 SMD 1137400 -10.9803 -11.868 1.17649 0 0 -498.338 PRESSURE: 1137400 -11264.5 25.0983 -160.175 25.0983 -11915.4 102.675 -154.41 114.218 -12968.9 GPRESSURE: 1137400 1049.37 -158.556 14.4345 -24.7277 630.814 153.348 12.267 68.8634 -807.862 PRESSAVG: 1137400 762.137 100.422 54.4483 100.422 527.478 18.1593 61.9711 23.7925 -1278.28 GPRESSAVG: 1137400 753.964 85.363 63.4517 99.8837 540.533 4.05905 60.2666 23.8894 -1274.72 ENERGY: 1137400 6454.4624 12274.9598 5022.7605 250.5834 -113631.6513 1210.3854 0.9697 0.0000 35132.0504 -53285.4795 307.8052 -88417.5299 -53103.7073 309.0315 -12049.6081 290.7747 454183.8940 3.7788 6.5936 SMD 1137500 -10.9505 -11.6393 1.28126 0 0 -505.687 PRESSURE: 1137500 -11506.3 -44.2095 289.57 -44.2095 -12431.8 206.906 285.279 217.294 -14016.9 GPRESSURE: 1137500 643.589 78.3695 -84.2968 64.1285 62.6166 203.364 56.8948 223.718 -1558.97 PRESSAVG: 1137500 675.972 102.14 49.2741 102.14 439.432 34.508 51.5529 42.2486 -1126.68 GPRESSAVG: 1137500 674.702 110.154 49.277 112.127 437.754 34.8853 46.8519 38.1719 -1120.95 ENERGY: 1137500 6364.6608 12332.8815 4979.8595 245.8647 -113682.4491 1251.3153 0.7474 0.0000 35157.2409 -53349.8789 308.0259 -88507.1199 -53161.3600 308.9063 -12651.6661 -284.2534 454515.0515 -3.7578 -2.8331 SMD 1137600 -11.0233 -11.5804 0.973228 0 0 -484.354 PRESSURE: 1137600 -11545.7 5.40535 -106.292 5.40535 -12053.2 430.827 -116.046 442.257 -13719.9 GPRESSURE: 1137600 538.763 -23.0892 -241.522 147.192 385.517 213.55 -342.116 273.795 -1339.79 PRESSAVG: 1137600 751.838 98.7613 -10.2667 98.7613 360.273 6.43564 -16.1134 17.9581 -1153.36 GPRESSAVG: 1137600 750.346 106.274 -10.2846 86.1444 351.607 8.50958 -15.4952 22.6549 -1160.58 ENERGY: 1137600 6311.8698 12273.2746 4955.9903 230.5692 -113808.8735 1260.2692 0.9375 0.0000 35420.0384 -53355.9244 310.3283 -88775.9628 -53163.8726 309.6695 -12439.5886 -138.5039 454335.3119 -13.7482 -19.5412 SMD 1137700 -11.1664 -11.7888 0.989159 0 0 -485.53 PRESSURE: 1137700 -11722.9 363.486 -126.062 363.486 -12075.2 236.139 -121.693 254.97 -13128.8 GPRESSURE: 1137700 621.644 184.743 -247.408 267.647 445.733 174.695 -203.214 134.507 -914.883 PRESSAVG: 1137700 766.532 110.17 -68.8183 110.17 440.95 99.6052 -73.0185 115.423 -1234.8 GPRESSAVG: 1137700 767.407 103.463 -75.5294 110.206 439.784 97.7563 -72.9487 114.442 -1235.75 ENERGY: 1137700 6375.1204 12314.4267 5004.1639 244.2096 -113753.9894 1292.9957 1.0554 0.0000 35171.7817 -53350.2359 308.1533 -88522.0177 -53168.0646 308.2333 -12308.9738 50.8309 454228.0591 -9.1071 -9.5210 SMD 1137800 -11.0283 -11.7797 1.05658 0 0 -490.284 PRESSURE: 1137800 -11876.8 241.202 -328.488 241.202 -12006.2 -25.7269 -318.75 -25.0081 -13809.9 GPRESSURE: 1137800 516.638 302.655 -231.721 207.939 134.997 -79.2157 -203.709 -167.147 -1499.99 PRESSAVG: 1137800 743.064 51.6934 -59.897 51.6934 335.469 194.415 -53.9182 202.834 -1158.96 GPRESSAVG: 1137800 740.158 57.2312 -47.6559 61.3118 336.261 204.211 -48.8234 207.244 -1163.61 ENERGY: 1137800 6326.4162 12415.4221 5020.8615 238.2960 -113731.3702 1270.2348 0.4559 0.0000 35181.0973 -53278.5864 308.2349 -88459.6837 -53099.4890 308.8835 -12564.3073 -282.7850 454724.3751 -26.8090 -29.0639 SMD 1137900 -11.0206 -11.889 1.3868 0 0 -513.297 PRESSURE: 1137900 -11258.8 113.868 194.422 113.868 -12135.2 199.75 210.824 203.773 -13762.3 GPRESSURE: 1137900 892.478 137.193 -30.6581 -103.543 250.265 119.193 142.95 161.085 -1505.9 PRESSAVG: 1137900 691.146 170.155 69.2586 170.155 389.761 138.269 84.4876 139.267 -1138.18 GPRESSAVG: 1137900 692.485 154.711 55.4332 165.648 389.803 137.993 91.2235 138.267 -1130.22 ENERGY: 1137900 6362.0278 12459.9461 5053.2245 253.9339 -113749.5433 1188.4093 0.5400 0.0000 35136.1586 -53295.3032 307.8412 -88431.4618 -53116.9588 309.3809 -12385.4146 -121.0511 454626.8607 -19.0905 -15.9766 SMD 1138000 -11.1908 -11.976 1.41926 0 0 -515.622 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1138000 -11639.3 -53.2304 135.081 -53.2304 -11713.7 58.5674 143.529 67.1205 -12986 GPRESSURE: 1138000 706.598 -1.89425 170.308 9.05249 706.195 -17.5125 227.48 58.9619 -669.172 PRESSAVG: 1138000 875.021 97.2367 -43.7961 97.2367 417.671 95.0415 -28.7957 100.399 -1208.18 GPRESSAVG: 1138000 874.216 108.292 -36.7289 98.3517 422.476 89.6966 -38.5343 94.6922 -1212.32 TIMING: 1138000 CPU: 26451.2, 0.0233285/step Wall: 26451.2, 0.0233285/step, 31.5065 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1138000 6382.8038 12348.8710 5015.8443 237.2198 -113935.4643 1299.5437 0.5471 0.0000 35387.3718 -53263.2629 310.0421 -88650.6347 -53079.5719 309.2424 -12113.0243 247.8737 453214.1539 28.1693 28.1239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1138000 WRITING COORDINATES TO DCD FILE AT STEP 1138000 WRITING COORDINATES TO RESTART FILE AT STEP 1138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1138000 FINISHED WRITING RESTART VELOCITIES SMD 1138100 -11.1295 -11.9657 1.17111 0 0 -498.45 PRESSURE: 1138100 -11353.6 -382.705 -250.955 -382.705 -11383.5 129.925 -239.679 144.004 -13508.3 GPRESSURE: 1138100 883.995 -174.41 -135.684 -332.583 828.613 -56.5419 -22.2609 149.023 -942.881 PRESSAVG: 1138100 742.884 76.8062 -73.4687 76.8062 394.194 18.167 -63.4795 26.6448 -1161.52 GPRESSAVG: 1138100 749.023 75.4874 -67.8253 80.9202 385.202 22.9027 -59.7015 28.0943 -1163.99 ENERGY: 1138100 6369.3564 12425.6731 5039.2250 224.9476 -113801.4755 1338.8826 0.4576 0.0000 35171.1657 -53231.7675 308.1479 -88402.9332 -53052.4719 309.0025 -12081.7847 256.5758 453989.5476 -8.1461 -9.9211 SMD 1138200 -10.9933 -11.7988 1.41159 0 0 -515.227 PRESSURE: 1138200 -11337.3 35.5649 -259.274 35.5649 -11915.7 100.875 -250.827 111.753 -13157.9 GPRESSURE: 1138200 1028.49 14.9801 -44.3201 50.6135 593.968 11.8631 -199.403 -79.8297 -876.275 PRESSAVG: 1138200 742.665 113.351 -40.2852 113.351 464.485 8.82754 -26.3023 18.196 -1224.22 GPRESSAVG: 1138200 745.927 111.261 -42.0692 109.396 471.796 -3.18302 -36.048 16.6254 -1216.46 ENERGY: 1138200 6382.2381 12314.1377 5065.7538 267.4401 -113797.8614 1317.6686 0.9745 0.0000 35188.5242 -53261.1244 308.3000 -88449.6486 -53084.9768 309.1201 -12136.9730 248.7265 453530.9240 -5.6913 0.4212 SMD 1138300 -11.0053 -11.7332 1.05177 0 0 -490.297 PRESSURE: 1138300 -11829.6 109.135 -477.838 109.135 -11764.6 -156.441 -480.338 -144.634 -13610.5 GPRESSURE: 1138300 701.124 -94.8113 -106.274 -84.9768 687.343 160.04 -13.2833 73.1975 -1358.77 PRESSAVG: 1138300 747.972 177.374 -88.6831 177.374 409.795 14.8585 -81.4085 21.8569 -1181.29 GPRESSAVG: 1138300 745.757 165.579 -86.6235 177.407 404.427 25.1105 -54.4629 24.0811 -1189.28 ENERGY: 1138300 6388.1470 12431.9672 5021.3812 234.8503 -113561.7687 1235.5659 1.1042 0.0000 35015.7410 -53233.0119 306.7861 -88248.7529 -53053.5233 308.2751 -12401.5938 9.8982 454524.8311 -7.8419 -13.0333 SMD 1138400 -11.7764 -11.7773 1.42809 0 0 -516.513 PRESSURE: 1138400 -11863.3 546.374 -407.868 546.374 -12414.7 -173.497 -403.938 -154.635 -13740.9 GPRESSURE: 1138400 532.178 399.264 -44.4305 307.973 435.416 -58.0532 71.1291 -87.1103 -1260.45 PRESSAVG: 1138400 732.215 169.505 9.49226 169.505 473.77 108.934 12.2528 125.079 -1261.27 GPRESSAVG: 1138400 721.611 167.06 17.4762 174.844 472.75 101.922 -7.74942 131.182 -1252.87 ENERGY: 1138400 6348.6064 12258.3544 5021.0345 247.2165 -113426.1399 1075.6087 0.7711 0.0000 35194.9015 -53279.6468 308.3558 -88474.5483 -53091.6935 308.6909 -12672.9709 -97.6173 454704.9985 -18.4297 -19.5041 SMD 1138500 -11.1225 -11.0367 1.45593 0 0 -518.517 PRESSURE: 1138500 -11685.6 448.934 -392.989 448.934 -12218.8 -18.9396 -382.172 -9.11518 -13294.5 GPRESSURE: 1138500 502.025 205.058 -116.846 88.5945 445.009 -101.551 -123.043 44.8689 -1330.56 PRESSAVG: 1138500 717.725 193.362 17.595 193.362 547.625 79.7011 26.4137 94.4136 -1176.64 GPRESSAVG: 1138500 722.485 207.684 3.50309 182.155 545.389 81.0963 19.6104 84.369 -1179.13 ENERGY: 1138500 6362.0284 12306.0754 5031.9637 265.7337 -113687.8507 1105.3245 0.3438 0.0000 35436.3663 -53180.0148 310.4714 -88616.3811 -53000.1060 308.6742 -12399.6452 -127.8409 455186.6973 29.5699 29.5828 SMD 1138600 -10.8893 -11.8401 1.39374 0 0 -514.265 PRESSURE: 1138600 -10591.2 331.968 -151.306 331.968 -11459.5 304.249 -131.914 305.363 -12850.2 GPRESSURE: 1138600 1391.87 201.523 148.678 160.09 791.677 226.611 -26.9329 331.599 -884.116 PRESSAVG: 1138600 743.218 150.553 23.4639 150.553 540.48 52.0215 37.6485 61.7167 -1285.52 GPRESSAVG: 1138600 743.96 150.817 22.7541 153.172 538.828 48.6932 39.7954 65.2159 -1294.7 ENERGY: 1138600 6329.0379 12315.0887 5061.3039 241.2350 -113399.3647 1145.5723 1.0151 0.0000 35167.3423 -53138.7696 308.1144 -88306.1118 -52954.3312 308.8478 -11633.6257 433.1428 454120.0580 -0.6065 -3.9697 SMD 1138700 -11.2372 -11.8147 1.20198 0 0 -501.011 PRESSURE: 1138700 -11686.8 437.818 -100.321 437.818 -12378.4 110.445 -82.5238 123.973 -14053.2 GPRESSURE: 1138700 497.298 199.168 -9.38492 93.2115 25.574 151.523 -107.323 -61.5326 -1775.22 PRESSAVG: 1138700 762.054 132.205 31.3443 132.205 532.212 48.7372 49.38 58.8704 -1254.25 GPRESSAVG: 1138700 766.673 136.132 34.3083 133.291 534.178 55.2212 51.9574 54.3247 -1243 ENERGY: 1138700 6458.8320 12279.4318 5019.9126 252.3043 -113398.4620 1021.5485 1.0032 0.0000 35244.6097 -53120.8199 308.7913 -88365.4296 -52937.8592 308.7161 -12706.1579 -417.4495 453981.9815 13.3390 19.2834 SMD 1138800 -11.1486 -11.7812 1.63512 0 0 -531.176 PRESSURE: 1138800 -10703 391.627 405.05 391.627 -11168.4 150.574 419.844 158.598 -13288.1 GPRESSURE: 1138800 1361.82 93.2276 367.721 170.461 1238.18 -61.1261 295.186 -47.5876 -939.604 PRESSAVG: 1138800 787.996 255.457 97.9963 255.457 501.343 -6.97982 115.551 3.68483 -1365.21 GPRESSAVG: 1138800 796.832 256.999 94.972 250.498 502.822 -7.91211 114.818 10.6592 -1370.34 ENERGY: 1138800 6275.4180 12365.5767 5068.5596 263.7968 -113724.6319 1406.8991 0.4604 0.0000 35125.3844 -53218.5368 307.7468 -88343.9212 -53029.9195 309.0394 -11719.8157 553.4645 452821.9775 -25.2906 -23.5635 SMD 1138900 -11.6088 -11.6989 1.5342 0 0 -524.233 PRESSURE: 1138900 -10875.7 25.8959 -109.282 25.8959 -11526.2 -99.4835 -89.1386 -96.268 -13802.7 GPRESSURE: 1138900 1111.46 -75.0444 -21.6288 -139.3 648.625 -169.28 -11.349 -233.797 -1226.33 PRESSAVG: 1138900 825.244 124.11 -1.78635 124.11 524.46 10.5154 15.7841 18.8513 -1421.41 GPRESSAVG: 1138900 821.589 122.23 -0.00858021 131.821 524.193 12.4716 10.8463 13.4722 -1414.47 ENERGY: 1138900 6246.6375 12301.1745 5011.6629 272.5363 -113402.6258 971.3450 0.8413 0.0000 35464.1568 -53134.2716 310.7149 -88598.4284 -52947.2671 309.1924 -12068.2049 177.9194 454307.5642 -23.9025 -22.8943 SMD 1139000 -11.3282 -12.0387 1.45208 0 0 -518.597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1139000 -11634.7 375.282 -10.6366 375.282 -11684.2 -258.455 5.6387 -258.859 -13675.4 GPRESSURE: 1139000 684.123 270.262 -122.135 76.9503 404.861 -77.9582 42.6519 -156.082 -1412.75 PRESSAVG: 1139000 775.193 148.406 56.7372 148.406 595.091 -120.466 72.8296 -119.476 -1375.37 GPRESSAVG: 1139000 773.276 140.351 52.1018 154.348 598.275 -120.211 85.8962 -114.727 -1373.44 TIMING: 1139000 CPU: 26474.7, 0.0235127/step Wall: 26474.7, 0.0235127/step, 31.7486 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1139000 6282.6796 12283.3587 5118.1945 270.6748 -113531.4854 1164.9472 0.6178 0.0000 35275.8381 -53135.1747 309.0650 -88411.0127 -52951.8909 309.4447 -12331.3985 -107.9217 453542.9883 -1.6950 -0.6295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1139000 WRITING COORDINATES TO DCD FILE AT STEP 1139000 WRITING COORDINATES TO RESTART FILE AT STEP 1139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1139000 FINISHED WRITING RESTART VELOCITIES SMD 1139100 -11.3334 -11.9116 1.27929 0 0 -506.661 PRESSURE: 1139100 -11813.8 76.6699 311.547 76.6699 -11715.3 -52.589 334.1 -41.4399 -13757.8 GPRESSURE: 1139100 522.976 -60.3835 89.1729 -43.3052 483.657 164.441 119.571 31.9526 -1614.47 PRESSAVG: 1139100 706.423 53.8935 -41.3673 53.8935 643.828 2.00573 -22.865 6.69907 -1328.16 GPRESSAVG: 1139100 712.973 54.8692 -45.8031 47.4503 643.867 1.68857 -33.2778 3.48651 -1344.3 ENERGY: 1139100 6339.1719 12230.3908 5082.6009 256.4743 -113487.8274 1061.2179 1.2049 0.0000 35379.2759 -53137.4909 309.9712 -88516.7668 -52947.0290 309.4202 -12428.9749 -202.6114 454296.6421 7.3642 4.1798 SMD 1139200 -11.2195 -11.7187 1.59429 0 0 -528.617 PRESSURE: 1139200 -11485.7 16.0734 456.346 16.0734 -12045.2 -18.8224 474.764 -1.22342 -13526.4 GPRESSURE: 1139200 860.857 76.4421 -108.384 55.3163 196.176 68.3658 252.904 32.0847 -1412.64 PRESSAVG: 1139200 776.069 55.7596 12.8352 55.7596 550.762 -31.9984 42.5615 -22.3442 -1309.6 GPRESSAVG: 1139200 768.972 68.9189 10.5983 58.2875 553.588 -38.0063 48.8737 -15.5781 -1308.47 ENERGY: 1139200 6393.9002 12268.8197 5093.6347 258.5262 -113344.1388 1057.4576 1.1514 0.0000 35003.0263 -53267.6227 306.6747 -88270.6490 -53085.8032 307.9834 -12352.3945 -118.5356 455149.1790 5.7445 4.6977 SMD 1139300 -11.2533 -11.8915 1.39915 0 0 -515.128 PRESSURE: 1139300 -11185.4 226.601 369.952 226.601 -11239.9 163.032 381.041 169.361 -13432 GPRESSURE: 1139300 1091.29 195.34 202.874 143.031 769.367 266.027 152.258 107.502 -1038.77 PRESSAVG: 1139300 674.965 87.362 74.4529 87.362 567.311 100.385 87.6729 112.701 -1242.71 GPRESSAVG: 1139300 673.585 82.531 83.267 84.8872 559.217 104.025 92.1541 109.227 -1234.35 ENERGY: 1139300 6320.1636 12335.2280 5099.9095 249.4651 -113600.8423 1345.4352 0.2429 0.0000 35019.9371 -53230.4608 306.8229 -88250.3979 -53043.3707 308.0627 -11952.4050 273.9623 454691.2993 -0.1434 -0.5159 SMD 1139400 -11.3312 -11.8371 1.40006 0 0 -515.26 PRESSURE: 1139400 -12045 146.942 313.958 146.942 -11981.6 129.223 325.753 138.978 -13589.8 GPRESSURE: 1139400 411.792 55.8247 146.732 121.58 528.414 168.958 166.372 227.604 -1329.47 PRESSAVG: 1139400 694.258 172.582 39.3441 172.582 543.106 -8.29688 49.6151 3.34219 -1268.3 GPRESSAVG: 1139400 698.507 168.433 41.4153 167.741 543.897 -13.5571 44.8065 -3.30336 -1277.07 ENERGY: 1139400 6292.6969 12109.9488 5041.0907 239.9509 -113686.1522 1256.8780 1.2181 0.0000 35475.8263 -53268.5424 310.8171 -88744.3688 -53076.3968 309.0598 -12538.8255 -129.7543 454718.4699 -10.3109 -11.5539 SMD 1139500 -11.4013 -11.9024 1.62678 0 0 -531.082 PRESSURE: 1139500 -11798.7 148.741 -113.145 148.741 -12211.7 28.2763 -94.995 31.915 -14064.1 GPRESSURE: 1139500 539.707 160.096 -285.498 -17.3771 -35.1148 174.327 130.409 -56.8491 -1687.72 PRESSAVG: 1139500 761.955 143.416 32.5687 143.416 641.425 -61.9086 49.1787 -56.2806 -1336.11 GPRESSAVG: 1139500 763.237 142.88 29.4882 145.282 639.706 -51.7772 56.7924 -46.5976 -1329.93 ENERGY: 1139500 6389.5058 12326.5973 4964.5238 240.4225 -113598.4987 1200.8553 1.3365 0.0000 35196.6841 -53278.5734 308.3715 -88475.2575 -53092.7103 308.9827 -12691.5299 -394.3748 454710.7343 22.4226 24.3379 SMD 1139600 -11.4061 -12.0498 1.47408 0 0 -520.542 PRESSURE: 1139600 -10783.9 165.787 61.0511 165.787 -11039.3 -9.41414 77.8565 -12.5754 -12612.5 GPRESSURE: 1139600 1277.55 57.338 72.4221 141.291 933.219 89.8441 233.385 16.8674 -768.946 PRESSAVG: 1139600 701.997 85.8329 30.2298 85.8329 504.179 76.5779 48.384 75.2216 -1308.42 GPRESSAVG: 1139600 692.861 87.1558 30.5838 87.6873 508.59 65.3122 45.6591 71.9274 -1301.13 ENERGY: 1139600 6249.0307 12323.1251 5014.9756 248.5017 -113570.6522 1305.4802 0.2165 0.0000 35200.5429 -53228.7794 308.4053 -88429.3224 -53041.7664 309.3153 -11478.5808 480.6064 453686.5015 -34.0812 -33.2279 SMD 1139700 -11.3063 -11.9298 1.82136 0 0 -544.74 PRESSURE: 1139700 -11704.7 51.2288 265.351 51.2288 -12116.2 -152.697 284.104 -144.726 -14159.6 GPRESSURE: 1139700 657.129 125.903 192.826 -166.591 20.6208 -178.716 211.961 -8.82655 -2178.29 PRESSAVG: 1139700 790.157 113.069 59.3547 113.069 422.498 -32.3218 72.1714 -23.6226 -1212.04 GPRESSAVG: 1139700 792.371 115.646 55.7845 104.895 423.336 -27.7003 76.7552 -26.6622 -1215.74 ENERGY: 1139700 6342.5221 12251.9935 5017.2304 261.7416 -113488.9372 1074.7050 0.7235 0.0000 35302.7512 -53237.2698 309.3008 -88540.0210 -53047.3519 309.1400 -12660.1530 -500.1806 455086.9434 0.2055 -0.0099 SMD 1139800 -11.3553 -11.8482 1.68079 0 0 -535.043 PRESSURE: 1139800 -11390 177.997 54.0963 177.997 -11492.2 -24.8171 74.7304 -7.95597 -13692.9 GPRESSURE: 1139800 790.808 157.036 25.8121 78.6553 725.823 -13.2883 90.7561 -33.6792 -1546.86 PRESSAVG: 1139800 697.35 81.8447 73.1296 81.8447 647.34 -55.9146 94.9147 -44.5007 -1243.61 GPRESSAVG: 1139800 698.548 81.3578 79.4845 89.8726 649.285 -58.7078 84.6502 -39.3476 -1242.43 ENERGY: 1139800 6267.8881 12365.4864 5065.8547 240.4253 -113343.8694 1165.4451 1.4795 0.0000 35055.3388 -53181.9514 307.1331 -88237.2902 -52998.4818 308.3758 -12191.7076 -10.0747 455451.1178 33.6930 35.1341 SMD 1139900 -11.5059 -11.7204 1.66525 0 0 -534.033 PRESSURE: 1139900 -11743 -40.6027 143.847 -40.6027 -11962.4 57.3676 158.648 73.9465 -13697.5 GPRESSURE: 1139900 568.877 -162.697 1.61949 -81.3059 269.344 -140.239 219.807 61.7998 -1535.07 PRESSAVG: 1139900 763.334 42.6966 116.379 42.6966 581.725 -126.392 131.009 -111.344 -1327.82 GPRESSAVG: 1139900 759.055 38.9917 110.431 55.943 576.32 -113.632 133.758 -118.678 -1325.68 ENERGY: 1139900 6419.7603 12125.4042 5069.3341 254.4747 -113144.8721 1140.4643 2.1059 0.0000 34979.5918 -53153.7367 306.4694 -88133.3285 -52974.1837 308.5070 -12467.6324 -232.2845 455767.1305 5.7449 3.2333 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1140000 -11.3335 -11.6346 1.69969 0 0 -536.495 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1140000 -11458.3 459.674 -148.06 459.674 -12154.6 352.768 -134.449 374.346 -13650.1 GPRESSURE: 1140000 611.98 344.079 -187.551 234.735 441.021 132.881 -300.756 130.966 -1351.56 PRESSAVG: 1140000 710.693 64.082 21.2468 64.082 580.752 -129.727 34.4038 -108.733 -1261.63 GPRESSAVG: 1140000 710.336 70.7409 21.6963 48.0255 581.28 -131.77 40.4822 -99.5014 -1267.16 TIMING: 1140000 CPU: 26498.1, 0.0233686/step Wall: 26498.1, 0.0233686/step, 31.5475 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140000 6308.8477 12245.5958 5022.6243 254.2892 -113478.4610 1211.3735 2.3808 0.0000 35236.5345 -53196.8153 308.7206 -88433.3498 -53009.8342 308.8032 -12420.9836 -99.5181 455010.1325 9.9387 8.1509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1140000 WRITING COORDINATES TO DCD FILE AT STEP 1140000 WRITING COORDINATES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART VELOCITIES SMD 1140100 -11.1515 -11.6113 1.63948 0 0 -532.381 PRESSURE: 1140100 -11001.5 -67.2048 94.8092 -67.2048 -11175.7 9.60618 103.518 35.3718 -13517.8 GPRESSURE: 1140100 1185.41 -70.7169 107.296 53.291 982.587 70.1616 159.665 44.6803 -1183.42 PRESSAVG: 1140100 808.426 -22.4442 33.4925 -22.4442 351.185 19.5497 42.9832 40.032 -1245.21 GPRESSAVG: 1140100 811.066 -25.5184 33.7703 -22.6486 358.778 19.001 35.2644 30.0517 -1245.66 ENERGY: 1140100 6351.2232 12244.2762 5030.0856 244.6188 -113252.3360 1210.3701 1.8727 0.0000 35049.6444 -53120.2450 307.0832 -88169.8894 -52933.3049 308.3156 -11898.3276 328.1911 454580.0429 -28.5340 -25.2718 SMD 1140200 -11.5575 -11.7381 1.98636 0 0 -556.552 PRESSURE: 1140200 -11862.4 -116.146 -6.99991 -116.146 -11485.8 40.6362 -2.75951 57.3251 -13953.8 GPRESSURE: 1140200 470.506 120.439 -141.441 -196.223 484.563 164.308 7.23537 229.475 -1510.46 PRESSAVG: 1140200 789.784 -21.3094 37.4421 -21.3094 585.943 -1.48206 44.0192 20.092 -1402.56 GPRESSAVG: 1140200 789.411 -21.5782 41.6806 -20.9902 581.607 0.715488 36.4804 27.1885 -1404.69 ENERGY: 1140200 6385.7341 12222.3712 5084.7933 255.3332 -113287.1151 1072.2815 0.7275 0.0000 35139.9694 -53125.9050 307.8746 -88265.8744 -52945.4818 308.8142 -12434.0280 -185.1301 454826.4726 -8.9429 -11.2233 LDB: ============= START OF LOAD BALANCING ============== 26547.2 LDB: ============== END OF LOAD BALANCING =============== 26547.2 SMD 1140300 -11.6529 -11.6071 1.5786 0 0 -528.291 PRESSURE: 1140300 -11489.6 106.401 534.347 106.401 -11536.4 -340.821 529.159 -320.327 -13438.5 GPRESSURE: 1140300 684.005 -52.8807 312.785 149.353 714.693 -235.154 198.466 3.44052 -1195.77 PRESSAVG: 1140300 823.415 2.50238 91.9591 2.50238 536.256 33.0384 93.8628 51.6883 -1345.44 GPRESSAVG: 1140300 825.217 5.80395 84.7029 16.4313 532.595 22.22 104.34 57.5408 -1350.23 ENERGY: 1140300 6311.3565 12201.5424 5032.8294 253.6034 -113378.7346 1212.9580 0.7466 0.0000 35248.6243 -53117.0739 308.8265 -88365.6982 -52928.6362 308.2631 -12154.8449 67.6427 455889.4662 4.7424 2.5272 LDB: ============= START OF LOAD BALANCING ============== 26549.5 LDB: TIME 26549.5 LOAD: AVG 1.53255 MAX 1.58501 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25265 LDB: TIME 26549.5 LOAD: AVG 1.53255 MAX 1.58501 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25265 LDB: ============== END OF LOAD BALANCING =============== 26549.5 SMD 1140400 -12.1051 -11.7159 1.95187 0 0 -554.295 PRESSURE: 1140400 -11648.4 504.701 363.631 504.701 -11403.2 -87.3986 359.3 -69.4863 -13679.5 GPRESSURE: 1140400 485.528 384.711 156.761 258.41 304.987 -57.5446 237.907 -53.0888 -1656.81 PRESSAVG: 1140400 747.872 22.4155 144.544 22.4155 517.604 -80.2791 141.823 -64.0617 -1201.46 GPRESSAVG: 1140400 743.632 25.3707 149.552 7.75693 525.368 -80.2213 137.87 -74.7566 -1210.81 ENERGY: 1140400 6413.8281 12206.2014 4975.3863 248.2990 -113258.1420 1112.3781 0.5680 0.0000 35146.7450 -53154.7361 307.9339 -88301.4811 -52971.7334 309.0127 -12243.7110 -288.7640 456609.8019 21.3374 19.3982 SMD 1140500 -11.3268 -11.8585 1.68545 0 0 -535.853 PRESSURE: 1140500 -11273.6 51.6302 274.586 51.6302 -11461.7 -73.2964 274.191 -52.7932 -13727.8 GPRESSURE: 1140500 625.246 141.379 224.69 -142.564 466.863 -86.8988 79.121 -18.2922 -1475.81 PRESSAVG: 1140500 724.432 91.7668 63.717 91.7668 599.369 -2.35577 58.8712 18.489 -1386.43 GPRESSAVG: 1140500 735.517 87.0974 66.1835 98.4467 595.266 3.91885 50.0832 20.2115 -1377.57 ENERGY: 1140500 6329.6633 12291.0034 5037.6079 255.9697 -113124.0506 1008.1722 1.2742 0.0000 35030.0969 -53170.2630 306.9119 -88200.3600 -52990.8391 308.4988 -12154.3818 -127.9008 455446.6163 -20.8769 -15.5967 SMD 1140600 -11.3947 -11.4455 1.90724 0 0 -551.333 PRESSURE: 1140600 -11475.2 24.3641 215.796 24.3641 -11319.3 -197.651 219.267 -173.584 -13690.8 GPRESSURE: 1140600 799.725 -18.2883 21.6892 80.5075 914.838 -39.808 269.667 -100.176 -1473.02 PRESSAVG: 1140600 842.997 131.833 181.962 131.833 501.413 -20.1241 184.709 -2.69094 -1296.42 GPRESSAVG: 1140600 839.279 128.755 185.617 133.652 496.303 -33.0345 177.674 0.46006 -1287.27 ENERGY: 1140600 6406.2584 12136.1855 4977.8122 259.4457 -113295.3501 1090.8292 1.9728 0.0000 35309.6038 -53113.2426 309.3608 -88422.8463 -52932.0899 308.2269 -12161.7869 80.5155 455680.0773 15.9978 16.1058 SMD 1140700 -11.6505 -11.4297 1.85849 0 0 -548.015 PRESSURE: 1140700 -11288.2 -326.641 306.841 -326.641 -11699 49.5603 317.659 68.7434 -13560.1 GPRESSURE: 1140700 893.537 -45.0609 155.165 -116.412 656.956 -103.766 115.688 -172.17 -1274.3 PRESSAVG: 1140700 787.391 38.5124 72.5307 38.5124 527.819 -36.741 80.2211 -16.0281 -1424.32 GPRESSAVG: 1140700 788.717 44.9245 78.4727 38.9274 531.385 -32.3014 85.9861 -20.9792 -1426.23 ENERGY: 1140700 6307.9003 12177.7642 4971.0843 266.0218 -113257.0173 1244.8447 2.3153 0.0000 35115.4890 -53171.5977 307.6601 -88287.0867 -52988.1261 308.6875 -12182.4044 92.0626 455780.3764 -36.3695 -35.3759 SMD 1140800 -11.4117 -11.724 1.8378 0 0 -546.647 PRESSURE: 1140800 -11569.9 198.628 566.019 198.628 -11535.1 8.81306 578.878 21.6164 -13947.7 GPRESSURE: 1140800 664.016 289.037 392.711 126.457 395.883 28.5667 219.699 103.648 -1595.67 PRESSAVG: 1140800 853.235 -6.62161 134.878 -6.62161 596.599 27.7788 146.788 44.9958 -1274.07 GPRESSAVG: 1140800 845.034 -11.0999 127.61 -6.82294 598.294 28.1608 142.441 44.7354 -1279.72 ENERGY: 1140800 6394.8281 12259.7246 4999.1147 240.9425 -113394.2676 1106.6179 1.4987 0.0000 35202.8032 -53188.7379 308.4251 -88391.5411 -53007.6501 308.4041 -12350.9297 -178.5890 456700.6162 58.5880 54.5359 SMD 1140900 -11.029 -11.3953 1.82032 0 0 -545.502 PRESSURE: 1140900 -11176.3 -373.372 27.6057 -373.372 -11756.8 121.179 39.0862 139.34 -13683 GPRESSURE: 1140900 921.99 -131.391 -8.13922 -189.92 468.506 69.1476 -20.392 104.661 -1290.55 PRESSAVG: 1140900 774.697 35.394 197.043 35.394 468.144 -80.8169 207.085 -65.8183 -1284.35 GPRESSAVG: 1140900 780.521 43.1193 192.324 37.181 466.858 -78.4092 219.323 -72.2535 -1284.63 ENERGY: 1140900 6386.3507 12107.4684 5068.6181 270.6517 -113092.8831 1069.1609 1.1924 0.0000 35018.7548 -53170.6861 306.8126 -88189.4409 -52985.8920 307.7444 -12205.3581 33.3155 456911.1321 -13.8379 -12.4155 SMD 1141000 -11.4166 -11.759 1.7465 0 0 -540.442 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1141000 -11041.3 -90.8776 238.068 -90.8776 -11623.7 -153.169 252.103 -136.769 -13224.2 GPRESSURE: 1141000 991.058 -156.315 324.556 3.8596 658.734 -161.988 231.07 -135.353 -1325.29 PRESSAVG: 1141000 710.013 -33.5325 150.257 -33.5325 471.861 -102.178 163.619 -82.3707 -1288.87 GPRESSAVG: 1141000 705.51 -54.5201 153.151 -25.5365 476.218 -99.4491 160.048 -83.5808 -1287.05 TIMING: 1141000 CPU: 26521.5, 0.0233646/step Wall: 26521.5, 0.0233646/step, 31.5357 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1141000 6364.0201 12195.6235 5058.0986 238.9296 -113015.6787 1087.5590 0.7793 0.0000 34941.6313 -53129.0372 306.1368 -88070.6685 -52943.4699 307.8074 -11963.0541 108.1678 457352.7501 -35.6649 -35.1066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1141000 WRITING COORDINATES TO DCD FILE AT STEP 1141000 WRITING COORDINATES TO RESTART FILE AT STEP 1141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1141000 FINISHED WRITING RESTART VELOCITIES SMD 1141100 -11.1284 -11.6451 1.52012 0 0 -524.783 PRESSURE: 1141100 -12166.3 99.7858 98.8659 99.7858 -12034.7 -155.051 106.966 -159.748 -14128.2 GPRESSURE: 1141100 151.473 111.59 80.4682 434.147 181.065 -153.607 122.574 -135.211 -1991.79 PRESSAVG: 1141100 718.972 118.969 97.3934 118.969 547.434 -130.691 107.2 -125.005 -1269.05 GPRESSAVG: 1141100 722.807 131.904 100.51 112.166 539.671 -125.025 108.348 -113.209 -1268.55 ENERGY: 1141100 6350.5990 12191.6748 5016.1494 258.5026 -113396.2310 1186.6851 0.3843 0.0000 35220.7504 -53171.4854 308.5823 -88392.2358 -52980.0661 308.2968 -12776.4065 -553.0843 456671.4760 -0.8813 -2.0227 SMD 1141200 -11.5151 -11.5284 1.20281 0 0 -502.806 PRESSURE: 1141200 -11335.8 3.68872 110.585 3.68872 -11846 75.3558 111.394 83.0405 -13156.6 GPRESSURE: 1141200 960.578 -92.7509 42.2326 104.706 334.132 155.713 136.648 152.824 -1284.96 PRESSAVG: 1141200 862.835 19.1258 133.746 19.1258 534.863 35.7122 136.197 36.0285 -1353.09 GPRESSAVG: 1141200 864.943 26.4543 124.702 17.9594 533.33 30.5 137.614 36.1916 -1356.15 ENERGY: 1141200 6407.6204 12296.7806 4942.9207 245.8729 -113489.7209 1437.5845 0.3272 0.0000 35092.3783 -53066.2363 307.4576 -88158.6146 -52887.4008 309.1800 -12112.8025 3.2510 456725.5480 14.8693 14.0416 SMD 1141300 -11.7665 -11.3101 1.44337 0 0 -519.59 PRESSURE: 1141300 -11374.5 -39.1928 584.297 -39.1928 -10984.3 -36.9512 583.292 -18.9231 -12778.8 GPRESSURE: 1141300 699.046 -75.5733 409.215 -27.9432 934.405 -112.624 334.437 -61.5046 -865.723 PRESSAVG: 1141300 790.953 12.0968 111.977 12.0968 457.703 8.41971 113.64 24.2705 -1321.77 GPRESSAVG: 1141300 785.306 0.209271 117.43 10.6388 462.978 7.13514 112.239 24.1568 -1327.12 ENERGY: 1141300 6248.9743 12212.6387 5034.7348 264.4388 -113310.7729 1325.3954 0.9690 0.0000 35095.1814 -53128.4405 307.4822 -88223.6219 -52947.9063 308.5596 -11712.5454 255.9095 457232.0554 -24.3732 -26.2802 SMD 1141400 -11.9087 -11.5952 1.50555 0 0 -523.979 PRESSURE: 1141400 -11370.6 -297.272 262.132 -297.272 -11500.4 12.029 267.606 35.137 -13059.5 GPRESSURE: 1141400 755.289 -110.95 48.5403 -295.968 635.551 122.748 208.915 69.7678 -948.042 PRESSAVG: 1141400 747.333 77.1097 158.23 77.1097 524.459 99.3523 160.736 120.34 -1400.32 GPRESSAVG: 1141400 745.155 82.4711 157.634 70.1986 522.924 91.4073 161.109 124.285 -1388.69 ENERGY: 1141400 6293.6229 12219.3841 4974.0813 234.9856 -113748.9949 1524.7209 1.1447 0.0000 35311.6269 -53189.4285 309.3785 -88501.0553 -52991.7375 307.9893 -11976.8475 147.5995 455838.6585 -42.8418 -40.2030 SMD 1141500 -11.6624 -11.6589 1.54267 0 0 -526.628 PRESSURE: 1141500 -11332.2 168.089 -57.1616 168.089 -11662.4 13.4158 -66.7897 42.9489 -12865.5 GPRESSURE: 1141500 903.029 225.686 4.36138 273.416 331.315 11.8304 48.1757 63.9321 -833.101 PRESSAVG: 1141500 738.106 23.9555 173.597 23.9555 524.679 -9.55408 170.354 14.4953 -1224.22 GPRESSAVG: 1141500 733.927 22.0779 174.083 33.6481 530.062 -9.57914 174.245 14.5506 -1224.79 ENERGY: 1141500 6303.9776 12260.1132 5005.1623 255.2727 -113492.9059 1341.4006 1.7034 0.0000 35137.9644 -53187.3117 307.8570 -88325.2761 -52999.7852 308.2677 -11953.3580 133.7475 455399.4200 12.8539 13.0662 SMD 1141600 -11.2564 -11.9881 1.35665 0 0 -513.773 PRESSURE: 1141600 -10962 33.2269 10.8037 33.2269 -11721.4 26.3704 12.8098 44.8852 -13868.4 GPRESSURE: 1141600 1390.21 73.7628 -21.5745 121.099 344.744 216.022 -58.8738 191.048 -1368.82 PRESSAVG: 1141600 783.045 99.6313 161.876 99.6313 609.763 53.5085 157.481 83.3104 -1352.1 GPRESSAVG: 1141600 793.761 102.767 151.395 95.445 605.017 71.9557 152.747 65.6754 -1361.72 ENERGY: 1141600 6414.1672 12138.7834 5046.0036 233.4916 -113459.5655 1253.6086 1.5023 0.0000 35263.6279 -53108.3809 308.9580 -88372.0088 -52928.3063 308.9356 -12183.9110 122.0471 455496.3118 13.5707 12.3536 SMD 1141700 -11.308 -11.9695 1.31902 0 0 -511.228 PRESSURE: 1141700 -11399.9 311.697 307.723 311.697 -11074.7 -292.436 302.372 -272.81 -14086.3 GPRESSURE: 1141700 629.652 253.735 287.402 188.679 538.059 -120.034 340.597 -246.552 -1928.56 PRESSAVG: 1141700 798.901 28.9311 83.8271 28.9311 532.84 -8.96019 77.8127 12.9574 -1325.08 GPRESSAVG: 1141700 789.974 27.0524 88.6207 21.6835 535.57 -22.7977 81.2538 21.0789 -1313.01 ENERGY: 1141700 6458.6171 12344.4510 4972.7781 263.7068 -113311.4041 1123.9791 1.1531 0.0000 35049.7150 -53097.0038 307.0838 -88146.7188 -52912.0371 309.1042 -12186.9456 -253.6156 456312.8416 2.2198 4.1796 SMD 1141800 -11.7336 -11.936 1.34555 0 0 -513.141 PRESSURE: 1141800 -11663.6 139.364 141.547 139.364 -11652.1 283.498 139.804 304.088 -13281.8 GPRESSURE: 1141800 419.223 84.2274 63.4637 16.279 226.467 201.56 125.013 351.311 -1302.33 PRESSAVG: 1141800 742.981 84.8971 151.095 84.8971 545.741 77.8922 142.466 101.533 -1263.33 GPRESSAVG: 1141800 743.382 77.031 158.68 89.7669 549.287 68.2546 139.505 96.0529 -1265.9 ENERGY: 1141800 6341.0050 12235.0362 5053.2832 262.5605 -113365.3082 1187.5785 1.1313 0.0000 35223.5221 -53061.1914 308.6066 -88284.7135 -52873.1117 308.9967 -12199.1622 -218.8802 456326.9112 8.4628 8.9225 SMD 1141900 -11.6541 -11.6783 1.43305 0 0 -519.29 PRESSURE: 1141900 -10964.5 205.139 193.194 205.139 -12066 -129.817 188.741 -116.963 -13600.6 GPRESSURE: 1141900 1137.57 -97.2365 133.054 144.27 323.821 77.0529 122.639 -57.0475 -1305.65 PRESSAVG: 1141900 752.674 129.581 111.032 129.581 433.755 152.239 106.103 170.757 -1257.78 GPRESSAVG: 1141900 760.579 134.012 103.533 139.692 434.432 170.237 109.621 170.223 -1266.15 ENERGY: 1141900 6380.9085 12119.9705 5063.5736 242.1653 -113294.1154 1120.9742 0.5678 0.0000 35268.2201 -53097.7354 308.9982 -88365.9555 -52904.7705 308.7764 -12210.3714 51.9147 455672.2890 -23.7849 -23.7132 SMD 1142000 -11.3891 -12.0798 1.30404 0 0 -510.396 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1142000 -11180.2 47.2675 259.12 47.2675 -12185.4 165.346 255.182 160.108 -13354 GPRESSURE: 1142000 1006.3 -95.9524 55.5234 -28.5858 178.734 206.865 -47.8088 291.339 -1318.99 PRESSAVG: 1142000 794.031 61.1768 63.6663 61.1768 424.646 -46.1411 60.5108 -39.1511 -1273.64 GPRESSAVG: 1142000 797.712 65.9973 57.1488 47.8048 418.952 -47.9573 62.4093 -31.0111 -1271.94 TIMING: 1142000 CPU: 26544.9, 0.0234399/step Wall: 26544.9, 0.0234399/step, 31.6309 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1142000 6371.9401 12131.5961 5062.9566 244.8055 -113467.2013 1205.7410 1.1360 0.0000 35303.4588 -53145.5672 309.3069 -88449.0260 -52957.5135 309.1112 -12239.8689 -44.6522 454994.9614 -18.3212 -18.4247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1142000 WRITING COORDINATES TO DCD FILE AT STEP 1142000 WRITING COORDINATES TO RESTART FILE AT STEP 1142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1142000 FINISHED WRITING RESTART VELOCITIES SMD 1142100 -11.702 -11.7492 1.48776 0 0 -523.23 PRESSURE: 1142100 -11307.8 258.648 407.134 258.648 -11783 170.887 407.904 176.366 -13189.5 GPRESSURE: 1142100 887.843 144.804 151.193 -18.7531 477.807 -26.249 147.414 120.182 -1142.03 PRESSAVG: 1142100 737.492 149.005 101.205 149.005 484.388 45.2585 96.9816 47.6776 -1259.67 GPRESSAVG: 1142100 726.316 142.907 105.178 153.186 488.351 40.4081 96.1431 43.5647 -1256.29 ENERGY: 1142100 6308.5864 12247.9070 5061.8986 247.7287 -113069.3691 895.3053 0.6195 0.0000 35228.8516 -53078.4719 308.6533 -88307.3235 -52890.3895 308.1351 -12093.4082 74.5394 455808.0334 -12.5979 -13.8748 SMD 1142200 -11.804 -12.0258 1.47967 0 0 -522.737 PRESSURE: 1142200 -11260 263.964 -21.083 263.964 -11497.7 -343.343 -13.7487 -333.206 -12932.4 GPRESSURE: 1142200 1071.49 203.706 69.7263 191.508 659.885 -190.512 -94.9223 -401.23 -858.488 PRESSAVG: 1142200 800.104 93.2978 235.363 93.2978 438.222 34.659 237.134 41.9731 -1196.32 GPRESSAVG: 1142200 802.796 103.65 246.203 90.7985 439.265 36.4362 241.62 50.359 -1199.23 ENERGY: 1142200 6302.5624 12203.2091 4992.9425 232.3426 -113411.0393 1213.6101 0.8799 0.0000 35293.5979 -53171.8948 309.2206 -88465.4927 -52994.8252 308.8701 -11896.7045 290.9608 455210.8914 14.0022 14.2775 SMD 1142300 -11.3243 -11.8713 1.62381 0 0 -532.821 PRESSURE: 1142300 -11086.6 188.621 -82.6423 188.621 -11888.2 -40.0408 -72.8145 -34.7107 -13337.9 GPRESSURE: 1142300 1001.15 245.979 37.7248 41.8451 532.049 6.92457 95.3065 -72.0565 -1201.74 PRESSAVG: 1142300 803.886 74.1293 22.5098 74.1293 373.607 -16.8458 32.0301 -11.6295 -1228.49 GPRESSAVG: 1142300 807.493 69.1273 24.7708 78.1904 372.786 -15.9626 25.1391 -7.19689 -1226.15 ENERGY: 1142300 6356.1409 12188.3601 5044.1907 244.5665 -113485.0482 1160.2028 1.1279 0.0000 35307.7775 -53182.6819 309.3448 -88490.4594 -52997.3588 309.1288 -12104.2241 110.4844 455307.4111 -16.9987 -15.2908 SMD 1142400 -11.539 -12.0249 1.3982 0 0 -517.215 PRESSURE: 1142400 -11101.8 174.04 -106.369 174.04 -12068.2 -206.528 -96.822 -194.059 -13650.2 GPRESSURE: 1142400 1102.54 9.49071 21.8809 194.42 482.062 -165.367 46.7294 -280.481 -1399.56 PRESSAVG: 1142400 942.045 90.7113 108.765 90.7113 369.452 81.7182 119.43 88.6298 -1337.67 GPRESSAVG: 1142400 943.726 89.817 117.207 90.5934 367.03 70.2773 119.993 69.5215 -1334.88 ENERGY: 1142400 6253.6202 12231.7824 5056.0157 263.1541 -113611.4484 1222.4640 0.6403 0.0000 35365.0309 -53218.7408 309.8464 -88583.7717 -53038.2715 309.3027 -12273.4320 61.6795 455553.2351 -8.7249 -8.0413 SMD 1142500 -11.4989 -11.9768 1.5133 0 0 -525.282 PRESSURE: 1142500 -11260.3 238.937 42.3882 238.937 -11815.7 -210.301 57.5827 -195.908 -13351.5 GPRESSURE: 1142500 964.753 -10.9618 46.7027 39.4889 643.28 -224.966 67.9261 -152.512 -1044.96 PRESSAVG: 1142500 833.461 55.7107 67.8863 55.7107 440.541 10.4101 81.4743 22.4769 -1248.43 GPRESSAVG: 1142500 831.808 52.197 60.5513 58.6629 442.774 22.4787 80.0943 18.6109 -1258.1 ENERGY: 1142500 6351.0291 12249.0359 4978.2894 244.6330 -113463.9005 1231.2437 1.1839 0.0000 35145.8557 -53262.6297 307.9261 -88408.4854 -53081.0199 309.2585 -12142.4941 187.6918 455255.2236 8.5231 5.4953 SMD 1142600 -11.6684 -12.1332 1.32771 0 0 -512.457 PRESSURE: 1142600 -11426.5 30.4131 -117.283 30.4131 -11488.9 -232.593 -104 -214.032 -13609.1 GPRESSURE: 1142600 623.265 15.2871 -22.3026 -62.9799 725.397 -166.37 34.3144 -62.2986 -1665.5 PRESSAVG: 1142600 765.4 62.411 29.2939 62.411 482.722 -28.4637 43.3453 -13.8337 -1245.47 GPRESSAVG: 1142600 762.032 61.5035 20.5929 70.2143 481.93 -27.1547 47.5792 -1.34545 -1241.55 ENERGY: 1142600 6406.7189 12181.9053 5004.9096 245.9862 -113360.5785 1315.0359 1.2614 0.0000 34892.9313 -53311.8298 305.7102 -88204.7610 -53129.6563 308.2865 -12174.8450 -105.6132 455391.5985 0.8847 0.8055 SMD 1142700 -11.3896 -12.0454 1.4432 0 0 -520.55 PRESSURE: 1142700 -11398.4 278.382 311.105 278.382 -11567.6 90.0746 323.812 105.253 -13071.8 GPRESSURE: 1142700 1176.52 204.884 41.9608 97.4624 782.268 7.72881 271.24 174.357 -1146.83 PRESSAVG: 1142700 666.162 133.396 135.116 133.396 558.432 -36.9717 146.156 -20.7353 -1174.37 GPRESSAVG: 1142700 671.028 144.262 133.909 128.178 555.049 -38.6561 148.463 -23.1378 -1178.32 ENERGY: 1142700 6368.1383 12101.0664 5007.0956 244.2800 -113193.9526 1158.5764 0.6512 0.0000 35087.1208 -53227.0237 307.4115 -88314.1445 -53045.6558 307.7898 -12012.6118 270.6526 454490.4178 16.7415 15.9191 SMD 1142800 -11.3779 -12.069 1.60618 0 0 -531.943 PRESSURE: 1142800 -11958.2 389.384 368.143 389.384 -11756.1 38.933 401.302 54.0836 -13038.2 GPRESSURE: 1142800 420.058 254.156 140.373 246.086 598.293 213.257 198.388 222.418 -1113.2 PRESSAVG: 1142800 526.932 128.464 64.3547 128.464 500.572 64.0367 86.1396 83.1548 -1053.62 GPRESSAVG: 1142800 534.503 126.64 63.3162 126.851 499.224 61.4295 84.9568 83.3596 -1053.49 ENERGY: 1142800 6381.1061 12250.2292 5004.5213 260.8560 -113142.1478 1187.3171 2.3295 0.0000 34815.3762 -53240.4124 305.0307 -88055.7886 -53064.7149 307.7929 -12250.8447 -31.6171 454906.7452 -8.7039 -6.5890 SMD 1142900 -11.3231 -11.93 1.45629 0 0 -521.599 PRESSURE: 1142900 -11790.7 130.635 19.6397 130.635 -12513.1 -342.009 46.3608 -320.106 -13209.3 GPRESSURE: 1142900 643.116 267.386 -41.8267 210.533 -72.7644 -196.425 40.7078 -136.189 -1319.88 PRESSAVG: 1142900 593.709 118.921 67.8129 118.921 516.83 -14.2923 95.9274 6.65764 -1084.8 GPRESSAVG: 1142900 591.105 115.271 71.3517 120.797 520.341 -14.984 89.1355 14.669 -1082.37 ENERGY: 1142900 6338.8011 12109.3455 5054.8291 247.3917 -113103.5292 1092.5946 2.3494 0.0000 35126.3842 -53131.8334 307.7555 -88258.2177 -52943.5940 308.1472 -12504.3493 -249.8421 455362.4773 8.5799 9.6925 SMD 1143000 -11.2353 -11.8057 1.62347 0 0 -533.284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1143000 -11365.1 -214.609 89.6709 -214.609 -11612.9 130.051 117.081 145.661 -13528.2 GPRESSURE: 1143000 885.137 -238.821 82.4943 -162.582 765.317 295.789 402.376 458.948 -1546.43 PRESSAVG: 1143000 583.048 41.5365 48.5755 41.5365 528.445 -51.2677 72.4127 -30.0321 -1116.63 GPRESSAVG: 1143000 576.98 44.5702 55.9519 37.6296 521.301 -39.5805 73.8762 -37.0119 -1111.09 TIMING: 1143000 CPU: 26568.4, 0.0234652/step Wall: 26568.4, 0.0234652/step, 31.6585 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1143000 6311.6646 12252.0213 5018.1197 258.7001 -113133.0814 992.6320 2.4575 0.0000 35195.0711 -53102.4151 308.3573 -88297.4862 -52912.3724 308.0894 -12168.7464 34.6757 456358.7561 -1.7107 -4.2682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1143000 WRITING COORDINATES TO DCD FILE AT STEP 1143000 WRITING COORDINATES TO RESTART FILE AT STEP 1143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1143000 FINISHED WRITING RESTART VELOCITIES SMD 1143100 -11.5313 -11.65 1.42945 0 0 -519.873 PRESSURE: 1143100 -11993.3 -325.494 210.045 -325.494 -11905.4 -205.848 225.938 -179.331 -13118.8 GPRESSURE: 1143100 428.238 -205.147 33.2284 -341.826 524.623 -23.0789 78.2023 -97.0556 -1210.62 PRESSAVG: 1143100 691.53 -87.2131 76.0559 -87.2131 422.931 13.2851 99.9393 31.8513 -1193.54 GPRESSAVG: 1143100 688.93 -93.127 70.1369 -84.2298 422.102 1.77749 100.299 42.193 -1196.43 ENERGY: 1143100 6309.8165 12115.9569 4986.7169 263.0680 -113370.6868 1310.8076 2.1352 0.0000 35323.4877 -53058.6981 309.4824 -88382.1857 -52864.0692 308.7362 -12339.1400 -85.9186 455923.7764 -26.3582 -28.4668 SMD 1143200 -11.4289 -11.6966 1.23678 0 0 -506.556 PRESSURE: 1143200 -10987.1 -131.954 332.078 -131.954 -11185.7 358.716 342.987 373.305 -12543.5 GPRESSURE: 1143200 1402.54 -87.843 182.529 -292.173 919.813 261.273 202.554 381.796 -546.027 PRESSAVG: 1143200 677.09 -32.0942 74.2779 -32.0942 444.766 77.6706 87.7934 95.4056 -1139.91 GPRESSAVG: 1143200 678.022 -24.9717 80.1809 -34.5139 453.429 81.262 87.1841 82.3606 -1138.93 ENERGY: 1143200 6358.9475 12175.2951 5021.6980 235.0493 -113616.8052 1498.3150 0.8383 0.0000 35210.6750 -53115.9870 308.4940 -88326.6620 -52933.2912 308.9942 -11572.0761 592.1097 455042.4556 -6.0177 -2.4941 SMD 1143300 -11.3469 -11.7529 1.49312 0 0 -524.436 PRESSURE: 1143300 -11874.1 191.151 324.676 191.151 -12158.6 117.217 336.259 124.34 -13710.2 GPRESSURE: 1143300 423.399 147.915 146.06 193.236 152.916 3.30504 88.4149 152.727 -1585.55 PRESSAVG: 1143300 675.289 -29.4989 93.9673 -29.4989 493.176 60.8445 108.681 72.4524 -1184.74 GPRESSAVG: 1143300 669.536 -26.7517 86.0261 -27.1195 488.805 64.3133 104.163 74.3034 -1186.82 ENERGY: 1143300 6334.8646 12297.6259 5035.1801 241.3583 -113353.4120 1114.7750 0.9079 0.0000 35157.2563 -53171.4439 308.0260 -88328.7002 -52988.7765 308.7410 -12580.9505 -336.4115 455693.9106 -5.4242 -9.4946 SMD 1143400 -11.6071 -11.5434 1.02092 0 0 -491.697 PRESSURE: 1143400 -11697.2 -63.1971 59.8298 -63.1971 -12442.6 24.8263 73.324 31.8582 -13459.4 GPRESSURE: 1143400 704.135 -25.8185 112.478 60.4238 392.949 -55.111 311.793 42.3541 -1453.15 PRESSAVG: 1143400 660.196 -25.5834 187.06 -25.5834 404.471 79.427 199.309 85.2097 -1068.36 GPRESSAVG: 1143400 666.084 -23.4099 193.899 -32.1173 406.355 70.2871 200.538 88.5118 -1072.34 ENERGY: 1143400 6331.3967 12365.7380 5032.9145 245.4921 -113291.1849 1114.7702 0.7354 0.0000 35001.5565 -53198.5814 306.6619 -88200.1380 -53010.5268 308.4553 -12533.0953 -118.6894 455720.8283 -1.2302 0.0333 SMD 1143500 -11.557 -11.8488 1.30319 0 0 -511.378 PRESSURE: 1143500 -11671.3 94.4554 439.039 94.4554 -12105.9 185.806 452.191 201.032 -13116.5 GPRESSURE: 1143500 708.317 126.501 294.08 -22.2708 149.509 163.294 267.978 100.84 -1136.46 PRESSAVG: 1143500 713.355 53.5579 119.562 53.5579 469.017 50.632 132.791 57.6431 -1149.14 GPRESSAVG: 1143500 718.469 48.0149 116.17 55.3237 461.313 56.5593 134.374 51.8966 -1152.34 ENERGY: 1143500 6360.1709 12219.2322 5038.3671 246.9561 -113309.3542 1045.7222 0.5408 0.0000 35219.7918 -53178.5730 308.5739 -88398.3648 -52993.8932 309.2968 -12297.9118 -92.8789 455273.5573 11.0777 9.1465 SMD 1143600 -11.4923 -11.6917 1.6391 0 0 -534.787 PRESSURE: 1143600 -11587.8 219.924 511.676 219.924 -11350.4 21.3716 523.776 38.6524 -13764 GPRESSURE: 1143600 743.129 244.609 249.769 387.211 474.967 6.18109 358.444 58.9426 -1398.73 PRESSAVG: 1143600 807.976 72.703 254.525 72.703 521.35 -12.134 268.646 7.26192 -1336.92 GPRESSAVG: 1143600 802.38 63.327 249.986 79.7053 520.424 -12.1025 270.709 11.9861 -1333.86 ENERGY: 1143600 6454.0476 12292.2578 4991.6338 250.0561 -113366.5227 1178.2905 0.7582 0.0000 35080.9212 -53118.5576 307.3572 -88199.4787 -52939.6955 308.6853 -12234.0698 -60.2110 456213.5016 -2.5322 -3.6841 SMD 1143700 -11.7039 -11.5061 0.990404 0 0 -489.786 PRESSURE: 1143700 -11656.3 -237.164 174.629 -237.164 -11383.8 135.054 185.213 144.372 -12968.5 GPRESSURE: 1143700 586.574 32.3619 7.82167 -154.301 464.224 227.313 102.359 50.41 -853.777 PRESSAVG: 1143700 664.079 21.3468 190.979 21.3468 545.591 156.342 200.205 169.446 -1174.14 GPRESSAVG: 1143700 662.884 29.1764 199.274 23.4956 550.434 147.474 197.402 172.055 -1177.49 ENERGY: 1143700 6251.7795 12278.9225 5030.1553 274.8972 -113310.1303 1199.9855 0.8232 0.0000 35190.2777 -53083.2895 308.3153 -88273.5671 -52895.0108 308.9716 -12002.8358 65.6737 455209.4351 11.8439 11.9430 SMD 1143800 -11.5129 -11.6601 1.33516 0 0 -513.809 PRESSURE: 1143800 -11127 186.743 -98.911 186.743 -11204.3 69.838 -95.2604 79.6455 -12994.9 GPRESSURE: 1143800 1093.68 178.52 -90.0504 36.6172 806.758 27.1212 -172.114 -210.168 -1026.34 PRESSAVG: 1143800 693.903 48.3183 122.424 48.3183 551.447 -69.2366 131.022 -59.9802 -1264.02 GPRESSAVG: 1143800 697.646 45.8884 130.321 31.6305 558.952 -61.4165 131.736 -72.1687 -1255.41 ENERGY: 1143800 6295.4060 12239.6181 5051.8305 250.0174 -113544.5568 1334.0681 0.5108 0.0000 35306.7758 -53066.3300 309.3360 -88373.1059 -52886.2050 309.5489 -11775.4109 291.3662 455338.2267 -6.2230 0.3963 SMD 1143900 -11.4932 -11.8281 1.23107 0 0 -506.646 PRESSURE: 1143900 -11639.3 145.684 142.69 145.684 -12041.2 107.68 145.969 121.463 -13263.6 GPRESSURE: 1143900 546.601 73.2418 -30.0835 -42.422 201.567 148.551 191.448 35.0354 -1277.99 PRESSAVG: 1143900 725.184 -24.9552 116.686 -24.9552 475.641 105.77 122.806 120.251 -1240.54 GPRESSAVG: 1143900 724.338 -29.3154 113.257 -12.7923 475.319 111.58 130.804 123.971 -1243.25 ENERGY: 1143900 6307.8672 12245.2765 5047.2144 236.4888 -113245.2882 1258.5282 0.4800 0.0000 35116.7751 -53032.6582 307.6713 -88149.4332 -52850.6416 308.9040 -12314.7166 -176.6060 456086.1630 -13.2384 -14.5296 SMD 1144000 -11.9247 -11.6641 1.27487 0 0 -509.758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1144000 -11105.6 -0.319465 116.632 -0.319465 -11578.9 57.8248 133.787 62.7293 -13299.9 GPRESSURE: 1144000 1238.12 38.7695 6.64774 161.16 783.853 223.925 1.51637 7.22047 -959.613 PRESSAVG: 1144000 693.126 -47.3169 106.47 -47.3169 510.298 111.041 115.37 122.72 -1212.35 GPRESSAVG: 1144000 686.94 -37.8921 98.9444 -51.6785 505.869 113.251 110.728 123.49 -1207.49 TIMING: 1144000 CPU: 26591.8, 0.0234854/step Wall: 26591.8, 0.0234854/step, 31.6792 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1144000 6292.0639 12048.3173 5064.4812 232.7829 -113076.6842 1156.0593 1.3535 0.0000 35265.0693 -53016.5567 308.9706 -88281.6260 -52835.7158 308.6788 -11994.7775 354.1197 456092.3077 -2.9758 -4.8927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1144000 WRITING COORDINATES TO DCD FILE AT STEP 1144000 WRITING COORDINATES TO RESTART FILE AT STEP 1144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1144000 FINISHED WRITING RESTART VELOCITIES SMD 1144100 -11.4959 -11.8768 1.34879 0 0 -514.964 PRESSURE: 1144100 -11863.1 152.417 360.557 152.417 -11549.9 98.8326 368.241 93.4956 -13290.7 GPRESSURE: 1144100 441.312 288.537 48.7307 220.859 644.266 79.028 214.511 26.987 -1145.48 PRESSAVG: 1144100 651.578 -3.34655 44.6815 -3.34655 568.616 47.2735 56.6316 44.7398 -1157.71 GPRESSAVG: 1144100 657.98 -3.83275 48.9944 -11.7528 571.264 41.5257 51.8555 53.2713 -1154.81 ENERGY: 1144100 6262.3108 12226.8228 4993.0272 268.6313 -113389.5605 1364.6777 1.1867 0.0000 35216.3296 -53056.5744 308.5436 -88272.9040 -52873.1617 308.7079 -12234.5736 -19.9659 456095.0173 20.8288 24.8115 SMD 1144200 -11.4216 -11.9344 0.926601 0 0 -485.7 PRESSURE: 1144200 -11589.6 79.8705 315.82 79.8705 -11975.4 186.837 328.081 179.384 -13550.7 GPRESSURE: 1144200 690.229 2.46542 357.034 176.519 462.023 63.1145 147.873 -33.9827 -1102.72 PRESSAVG: 1144200 665.689 54.1389 181.059 54.1389 461.644 113.251 189.152 106.232 -1167.88 GPRESSAVG: 1144200 669.261 49.6816 183.497 63.5347 458.631 103.865 181.363 101.083 -1174.11 ENERGY: 1144200 6378.1538 12181.7996 4981.8306 254.9672 -113135.0010 1116.0117 1.6236 0.0000 35219.7507 -53000.8638 308.5736 -88220.6145 -52823.2897 308.6042 -12371.8926 16.5115 456743.4159 -13.5142 -15.4051 LDB: ============= START OF LOAD BALANCING ============== 26640.9 LDB: ============== END OF LOAD BALANCING =============== 26640.9 SMD 1144300 -11.4209 -12.0026 1.22346 0 0 -506.395 PRESSURE: 1144300 -11778.8 185.439 526.611 185.439 -11166 -186.096 548.82 -189.087 -13793.7 GPRESSURE: 1144300 682.635 90.5293 223.943 9.016 992.512 -323.184 438.014 -282.183 -1240.46 PRESSAVG: 1144300 758.125 43.12 171.412 43.12 653.064 -38.3697 189.372 -42.9262 -1297.39 GPRESSAVG: 1144300 754.676 44.3805 163.938 36.5667 645.107 -29.966 192.992 -46.6951 -1302.48 ENERGY: 1144300 6430.0909 12322.4513 5053.6669 259.4357 -113294.7906 1346.2241 1.9643 0.0000 34880.8950 -53000.0623 305.6047 -87880.9573 -52822.9740 308.9912 -12246.1930 144.8958 455248.4368 37.9325 32.4349 LDB: ============= START OF LOAD BALANCING ============== 26643.3 LDB: TIME 26643.3 LOAD: AVG 1.54095 MAX 1.59512 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26102 LDB: TIME 26643.3 LOAD: AVG 1.54095 MAX 1.59512 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26102 LDB: ============== END OF LOAD BALANCING =============== 26643.3 SMD 1144400 -11.6997 -11.9606 1.39769 0 0 -518.569 PRESSURE: 1144400 -11476.9 239.495 409.73 239.495 -11709.4 127.357 416.127 133.477 -13167.9 GPRESSURE: 1144400 590.622 169.531 178.632 345.938 358.444 61.8755 175.893 -7.553 -1086.99 PRESSAVG: 1144400 735.49 43.9015 96.1967 43.9015 537.477 97.0541 108.507 96.9112 -1369.02 GPRESSAVG: 1144400 729.173 33.784 95.0891 50.1034 536.776 94.2147 103.591 96.2925 -1363.2 ENERGY: 1144400 6426.7464 12111.9056 4989.6277 252.9819 -113156.2121 1172.4684 0.3582 0.0000 35241.7554 -52960.3685 308.7663 -88202.1239 -52779.4571 308.9294 -12118.0640 -45.9746 456038.9930 -32.0179 -32.4184 SMD 1144500 -11.5423 -12.0954 1.61991 0 0 -534.079 PRESSURE: 1144500 -11351.6 -75.6128 -13.7182 -75.6128 -11366.4 402.1 6.75803 394.162 -12438.2 GPRESSURE: 1144500 1041.19 -60.625 26.2526 -194.838 703.514 262.361 185.806 282.074 -730.211 PRESSAVG: 1144500 642.127 58.0412 132.693 58.0412 557.462 84.9114 141.306 86.8461 -1156.6 GPRESSAVG: 1144500 656.661 66.0387 137.443 51.4472 563.199 85.9832 151.08 89.4585 -1168.35 ENERGY: 1144500 6434.9493 12188.2053 4932.6853 251.9907 -113363.7837 1346.8866 1.3484 0.0000 35234.2087 -52973.5094 308.7002 -88207.7181 -52795.7572 309.1088 -11718.7455 338.1640 455956.5463 14.3298 17.1690 SMD 1144600 -11.9068 -11.9213 1.51398 0 0 -526.788 PRESSURE: 1144600 -11833.7 294.136 271.108 294.136 -11535.1 161.693 290.421 170.677 -13334.6 GPRESSURE: 1144600 506.435 114.265 160.9 -125.441 560.97 79.891 36.4481 27.0148 -1190.7 PRESSAVG: 1144600 734.007 69.5746 153.627 69.5746 469.5 113.816 173.253 117.08 -1218.82 GPRESSAVG: 1144600 730.518 70.2579 147.063 74.356 466.644 113.563 168.551 114.899 -1209.03 ENERGY: 1144600 6336.1296 12212.2277 4972.8747 256.2886 -113288.6180 1312.1702 0.7156 0.0000 35313.4231 -52884.7884 309.3943 -88198.2115 -52700.6869 309.1223 -12234.4740 -41.0991 456869.7398 -5.1026 -3.9562 SMD 1144700 -11.6987 -12.0665 1.15082 0 0 -501.626 PRESSURE: 1144700 -11166.8 -22.7405 254.541 -22.7405 -12034 244.705 265.872 250.666 -13445.4 GPRESSURE: 1144700 1040.12 20.9631 -86.9993 -31.5765 722.014 8.59653 137.271 279.693 -1258.49 PRESSAVG: 1144700 829.958 -34.9797 194.121 -34.9797 463.144 84.7792 209.838 90.1797 -1308.63 GPRESSAVG: 1144700 818.139 -42.2017 193.611 -40.7987 470.286 85.2121 213.097 102.443 -1302.96 ENERGY: 1144700 6353.9970 12167.8624 4941.7333 242.0840 -113052.1279 1222.0485 0.5870 0.0000 35171.6080 -52952.2077 308.1518 -88123.8157 -52764.6033 308.7599 -12215.3989 167.8795 456154.8341 -5.1768 -4.8439 SMD 1144800 -11.9855 -12.1603 1.57121 0 0 -530.904 PRESSURE: 1144800 -11292 -363.241 5.5188 -363.241 -11704.3 258.765 18.7869 264.131 -13206 GPRESSURE: 1144800 1003.04 -254.36 50.2937 -334.721 485.6 164.719 157.492 267.342 -1354.46 PRESSAVG: 1144800 918.823 -107.625 106.224 -107.625 417.45 144.477 118.747 150.874 -1295.85 GPRESSAVG: 1144800 921.016 -87.9018 109.004 -93.4492 413.692 145.322 122.147 139.06 -1301.87 ENERGY: 1144800 6317.8554 12272.6063 4965.5050 231.8303 -113419.8662 1361.7619 0.7721 0.0000 35238.4300 -53031.1052 308.7372 -88269.5352 -52840.2718 308.5989 -12067.4256 44.7238 456558.4475 13.4728 10.9462 SMD 1144900 -11.8547 -11.7072 1.24503 0 0 -508.311 PRESSURE: 1144900 -11330.8 -156.376 598.771 -156.376 -11411.4 137.68 612.581 148.82 -13566.7 GPRESSURE: 1144900 790.534 129.493 413.69 -66.9671 517.576 177.828 325.56 -14.3015 -1640.67 PRESSAVG: 1144900 656.699 -97.6222 107.553 -97.6222 522.385 232.754 121.465 241.097 -1369.93 GPRESSAVG: 1144900 659.146 -99.6288 102.755 -113.986 514.538 236.284 120.964 249.855 -1376.63 ENERGY: 1144900 6363.9339 12225.5384 5021.2475 246.9527 -113663.4597 1531.5034 1.6560 0.0000 35193.5623 -53079.0655 308.3441 -88272.6278 -52891.5051 308.8121 -12102.9457 -110.8536 457237.8546 -63.6151 -67.6499 SMD 1145000 -11.3563 -11.8995 1.37793 0 0 -517.614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1145000 -11211.3 -206.493 157.981 -206.493 -11568 319.203 164.18 312.82 -13259.8 GPRESSURE: 1145000 966.652 -120.033 20.1383 -93.586 736.252 279.029 235.227 221.338 -1262.59 PRESSAVG: 1145000 939.922 -115.397 106.48 -115.397 477.999 204.576 115.301 209.445 -1296.48 GPRESSAVG: 1145000 942.209 -121.092 108.855 -111.343 478.943 197.025 108.124 195.214 -1289.63 TIMING: 1145000 CPU: 26615.2, 0.0233992/step Wall: 26615.2, 0.0233992/step, 31.5565 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1145000 6316.8427 12195.8920 5031.8233 241.2180 -113629.2300 1520.9953 1.8999 0.0000 35234.2498 -53086.3091 308.7006 -88320.5589 -52901.1102 309.1295 -12013.0526 146.7706 456473.0927 40.4793 43.8406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1145000 WRITING COORDINATES TO DCD FILE AT STEP 1145000 WRITING COORDINATES TO RESTART FILE AT STEP 1145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1145000 FINISHED WRITING RESTART VELOCITIES SMD 1145100 -11.5231 -11.8505 1.55481 0 0 -529.972 PRESSURE: 1145100 -11171.4 123.225 102.906 123.225 -11773 9.25862 108.793 15.0035 -13162.1 GPRESSURE: 1145100 747.743 257.777 110.113 177.686 436.017 6.72455 81.2281 114.365 -1223.18 PRESSAVG: 1145100 841.766 16.1475 61.9589 16.1475 421.995 202.99 67.9695 201.617 -1250.12 GPRESSAVG: 1145100 840.496 11.8002 62.4605 16.8598 427.598 195.603 73.2844 210.826 -1247.86 ENERGY: 1145100 6368.9859 12188.5571 5028.1292 243.3989 -113318.0389 1177.8090 2.2677 0.0000 35172.9542 -53135.9370 308.1635 -88308.8912 -52951.1253 308.5313 -12035.5165 -13.1395 456243.2871 4.5458 6.7457 SMD 1145200 -11.6484 -11.9789 1.57704 0 0 -531.586 PRESSURE: 1145200 -10967.1 -203.469 292.271 -203.469 -11826.5 335.039 290.758 335.206 -13040.9 GPRESSURE: 1145200 1304.14 -121.352 173.253 -68.0129 630.292 80.3368 215.941 175.227 -698.558 PRESSAVG: 1145200 830.703 4.82524 146.17 4.82524 328.336 171.166 148.923 169.906 -1223.35 GPRESSAVG: 1145200 830.525 12.2683 153.243 -4.62346 336.278 177.029 141.002 159.098 -1221.89 ENERGY: 1145200 6369.0827 12308.0564 5007.0990 256.9711 -113664.6036 1582.2723 1.4701 0.0000 35037.0648 -53102.5872 306.9730 -88139.6520 -52923.8042 309.0329 -11944.8456 411.9583 455466.5025 -21.4371 -18.3615 SMD 1145300 -11.6137 -12.1607 2.07641 0 0 -566.352 PRESSURE: 1145300 -11535 -222.839 243.292 -222.839 -12232.3 581.697 262.035 571.689 -13817.1 GPRESSURE: 1145300 939.375 -63.1537 170.005 -62.7598 432.584 368.68 229.531 355.905 -1398.89 PRESSAVG: 1145300 875.007 -135.596 103.248 -135.596 399.218 144.399 112.043 142.731 -1246.66 GPRESSAVG: 1145300 877.07 -137.43 99.3459 -119.57 393.612 137.299 120.898 151.153 -1250.17 ENERGY: 1145300 6414.7880 12190.4597 5020.8530 238.5004 -113476.0400 1448.9190 1.7898 0.0000 34959.2843 -53201.4458 306.2915 -88160.7301 -53020.5455 308.1653 -12528.1013 -8.9754 457458.3242 9.1887 6.8379 SMD 1145400 -11.6397 -11.9425 1.79252 0 0 -546.697 PRESSURE: 1145400 -11841.9 -321.807 335.878 -321.807 -12297.3 326.232 350.376 328.821 -14004.5 GPRESSURE: 1145400 515.15 -112.903 155.097 -63.8376 -4.86345 119.613 424.3 76.3717 -1585.51 PRESSAVG: 1145400 904.57 -80.1767 148.04 -80.1767 301.631 129.886 164.438 125.103 -1185.78 GPRESSAVG: 1145400 904.196 -80.7585 144.224 -85.4303 290.254 134.658 161.917 125.905 -1189.47 ENERGY: 1145400 6350.5974 12228.9260 5044.6122 266.5034 -113326.3050 1169.4128 1.0052 0.0000 35029.5575 -53235.6904 306.9072 -88265.2479 -53058.3965 307.8769 -12714.5488 -358.4077 457295.5563 6.8055 1.6618 SMD 1145500 -11.609 -11.6543 2.04122 0 0 -564.046 PRESSURE: 1145500 -10955.5 -49.3928 360.242 -49.3928 -11470.1 381.052 363.113 390.202 -12989.9 GPRESSURE: 1145500 1224.57 33.1131 327.733 58.1385 828.078 293.288 233.146 0.801476 -805.578 PRESSAVG: 1145500 1023.61 65.3053 43.3292 65.3053 316.299 27.9998 50.462 31.9676 -1326.42 GPRESSAVG: 1145500 1012.54 62.2536 43.3335 68.025 319.618 30.2478 48.7778 26.526 -1324.84 ENERGY: 1145500 6317.8491 12084.4122 5090.8326 250.4102 -113537.4199 1373.7058 1.1712 0.0000 35178.0195 -53241.0194 308.2079 -88419.0389 -53060.9584 308.3922 -11805.1870 415.6918 455907.3738 4.4960 2.4400 SMD 1145600 -11.4339 -11.6722 1.50038 0 0 -526.538 PRESSURE: 1145600 -11626 -84.4279 174.182 -84.4279 -11980.6 8.1012 186.85 16.3245 -14233 GPRESSURE: 1145600 219.575 -81.5041 122.754 79.6628 -10.4231 -97.648 177.469 90.7323 -1902.98 PRESSAVG: 1145600 859.516 -4.24338 54.9316 -4.24338 306.93 -27.0609 60.7441 -17.4656 -1201.46 GPRESSAVG: 1145600 863.955 -12.4779 57.7104 -5.84347 306.834 -16.4087 60.3777 -14.6361 -1200.44 ENERGY: 1145600 6335.4932 12194.4016 5099.3798 232.8543 -113248.7089 1011.0349 0.8859 0.0000 35187.6795 -53186.9796 308.2926 -88374.6592 -52995.8435 307.5370 -12613.2094 -564.6107 457134.4246 -11.6714 -9.8835 SMD 1145700 -11.2561 -11.731 1.79299 0 0 -546.938 PRESSURE: 1145700 -11615.4 -37.7958 364.119 -37.7958 -11690.2 -309.745 380.932 -297.087 -13128.3 GPRESSURE: 1145700 470.484 -49.5032 160.081 -70.9067 348.051 -204.522 277.046 -322.081 -1035.25 PRESSAVG: 1145700 697.522 -7.38169 143.493 -7.38169 342.943 3.84635 157.096 14.045 -1028.59 GPRESSAVG: 1145700 709.004 -1.20152 138.467 -2.29152 349.512 -7.60009 157.942 30.2167 -1031.44 ENERGY: 1145700 6395.1673 12188.7023 5027.3116 234.5716 -113475.7744 1174.8390 1.1795 0.0000 35216.4686 -53237.5345 308.5448 -88454.0031 -53057.2541 309.2419 -12144.6309 -72.2384 456725.9712 3.9569 9.0262 SMD 1145800 -11.5107 -11.7149 1.48479 0 0 -525.594 PRESSURE: 1145800 -11307.4 56.5991 7.67515 56.599 -11769.6 -72.4355 16.2444 -53.863 -13439.1 GPRESSURE: 1145800 831.203 11.2425 150.192 -108.689 298.742 38.8597 88.3569 -146.004 -1219.13 PRESSAVG: 1145800 712.659 -43.8679 8.83109 -43.8679 365.457 -61.5959 22.0916 -43.4139 -1047.15 GPRESSAVG: 1145800 708.671 -36.0455 16.0686 -50.4199 362.404 -41.1407 26.3781 -67.7128 -1043.57 ENERGY: 1145800 6366.8797 12149.5990 5008.9800 231.4013 -113507.4768 1376.6468 2.0201 0.0000 35109.2429 -53262.7070 307.6054 -88371.9499 -53083.9676 308.2393 -12172.0334 -29.7296 456261.5288 10.3225 9.1673 SMD 1145900 -11.6295 -11.9283 1.61018 0 0 -534.376 PRESSURE: 1145900 -11705 138.599 336.143 138.599 -11950.6 -378.751 333.929 -365.127 -13126 GPRESSURE: 1145900 798.277 68.3605 148.367 85.8533 462.185 -229.92 261.039 -206.326 -1071.91 PRESSAVG: 1145900 867.914 -20.1708 113.522 -20.1708 374.025 -49.3154 115.138 -34.1882 -1283.53 GPRESSAVG: 1145900 863.691 -28.3346 107.174 -17.8841 383.531 -76.0516 108.325 -12.6225 -1284.22 ENERGY: 1145900 6357.6180 12244.9037 5035.3273 251.8444 -113622.0507 1310.9186 1.1156 0.0000 35197.3500 -53222.9732 308.3773 -88420.3232 -53038.2336 308.8110 -12260.5203 62.8491 455924.6530 -13.8627 -12.3317 SMD 1146000 -11.5715 -11.9425 1.12263 0 0 -500.571 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1146000 -12183.9 314.429 15.6721 314.429 -11355.1 56.7165 19.6704 78.4962 -12998.3 GPRESSURE: 1146000 395.8 285.358 6.42979 350.071 723.213 61.0522 138.416 145.877 -909.879 PRESSAVG: 1146000 657.645 61.0814 129.765 61.0814 450.67 69.4407 130.634 84.1201 -1116.47 GPRESSAVG: 1146000 673.631 62.2345 138.375 59.5637 442.761 81.5014 122.987 69.4788 -1117.33 TIMING: 1146000 CPU: 26638.8, 0.0235458/step Wall: 26638.8, 0.0235458/step, 31.7476 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1146000 6220.9342 12037.8188 5042.5684 243.6298 -113146.0981 1115.1669 1.2256 0.0000 35426.4802 -53058.2742 310.3848 -88484.7544 -52865.2034 308.5750 -12179.0987 69.7114 456817.0604 -2.7169 -0.3124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1146000 WRITING COORDINATES TO DCD FILE AT STEP 1146000 WRITING COORDINATES TO RESTART FILE AT STEP 1146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1146000 FINISHED WRITING RESTART VELOCITIES SMD 1146100 -11.7929 -11.7207 1.2821 0 0 -511.72 PRESSURE: 1146100 -11754.9 -284.56 173.959 -284.56 -11602.4 122.925 173.033 152.127 -13171.9 GPRESSURE: 1146100 405.138 -353.409 149.577 11.4883 461.982 139.514 -5.39966 90.382 -962.19 PRESSAVG: 1146100 740.836 27.5612 107.141 27.5612 468.685 -61.3395 107.688 -33.203 -1263.58 GPRESSAVG: 1146100 726.584 32.2858 108.541 32.0751 462.223 -66.1483 116.893 -32.9297 -1260.94 ENERGY: 1146100 6316.3038 12325.0961 5039.1024 239.8725 -113474.3534 1404.5745 1.9813 0.0000 35107.5759 -53039.8468 307.5907 -88147.4228 -52854.0562 308.7351 -12176.4045 -31.6901 456284.9334 -18.0212 -24.0448 SMD 1146200 -11.374 -11.9154 1.04877 0 0 -495.577 PRESSURE: 1146200 -11564.4 -238.775 -11.529 -238.775 -11290.7 -121.707 -3.6127 -107.626 -13453.8 GPRESSURE: 1146200 821.701 -90.7879 159.232 -137.166 631.313 -27.8741 170.992 -60.2931 -1155.89 PRESSAVG: 1146200 612.751 95.8155 163.215 95.8155 482.968 -57.4821 169.844 -36.9706 -1058.12 GPRESSAVG: 1146200 614.245 88.1974 160.89 98.7601 485.858 -49.3626 171.57 -27.7931 -1056.63 ENERGY: 1146200 6371.1023 12134.4212 5103.1308 232.5431 -113234.9298 1127.3796 0.8714 0.0000 35265.7551 -52999.7263 308.9766 -88265.4814 -52813.2021 308.9428 -12102.9705 99.0399 456112.6611 12.5344 14.4910 SMD 1146300 -11.9324 -11.8934 1.71634 0 0 -542.029 PRESSURE: 1146300 -11808.7 -123.433 -46.7127 -123.433 -11798.4 75.7375 -38.0456 92.4387 -13424.1 GPRESSURE: 1146300 229.409 -25.9 72.3938 10.7378 315.973 95.447 61.4296 -17.2185 -1577.91 PRESSAVG: 1146300 578.364 3.47048 147.164 3.47048 467.077 -94.3366 151.737 -77.9281 -1127.34 GPRESSAVG: 1146300 575.068 3.40153 133.798 -3.15318 477.1 -108.774 165.32 -82.5706 -1130.91 ENERGY: 1146300 6351.9046 12298.5856 5061.0995 253.8309 -113421.7412 1072.4581 0.9984 0.0000 35325.9907 -53056.8734 309.5044 -88382.8641 -52878.1390 309.1313 -12343.7158 -344.1751 456010.6240 -27.2991 -26.2475 SMD 1146400 -11.3584 -11.9061 1.59928 0 0 -533.966 PRESSURE: 1146400 -11784.2 43.7454 209.268 43.7454 -11613.6 -313.868 224.527 -303.429 -12765.8 GPRESSURE: 1146400 566.526 -143.267 177.858 3.65974 720.964 -195.486 160.523 -31.1086 -908.944 PRESSAVG: 1146400 540.216 -12.8427 123.134 -12.8427 492.774 -68.7477 127.969 -51.2225 -1094.68 GPRESSAVG: 1146400 545.221 -15.856 129.283 -17.5885 495.756 -60.7086 108.147 -51.2307 -1096.93 ENERGY: 1146400 6273.2550 12160.4037 5004.9311 262.1172 -113122.9562 1146.1890 0.7211 0.0000 35215.5267 -53059.8124 308.5365 -88275.3390 -52869.5526 308.9077 -12054.5181 126.1820 455741.5977 -20.5637 -18.6524 SMD 1146500 -11.8663 -11.7122 1.10087 0 0 -499.406 PRESSURE: 1146500 -11864.4 -53.7846 210.095 -53.7846 -11335.1 -97.8383 207.052 -80.6964 -12796.6 GPRESSURE: 1146500 683.715 -74.018 -111.53 -203.46 1000.15 -207.627 -65.3555 -42.954 -823.061 PRESSAVG: 1146500 639.806 -124.501 111.548 -124.501 536.725 10.9441 115.983 27.8997 -1071.55 GPRESSAVG: 1146500 640.896 -121.331 107.107 -128.006 528.543 16.6244 111.481 28.0296 -1069.96 ENERGY: 1146500 6303.9874 12128.1411 4991.6926 270.0371 -113097.2174 1159.7946 1.2674 0.0000 35201.3912 -53040.9059 308.4127 -88242.2971 -52852.7977 308.9468 -11998.7135 286.9334 455400.7040 34.9935 33.1610 SMD 1146600 -11.3593 -11.8244 1.85436 0 0 -551.828 PRESSURE: 1146600 -11500.7 24.7816 60.8262 24.7816 -11922.3 30.1235 56.0459 47.238 -12933.5 GPRESSURE: 1146600 849.801 73.6577 -73.6151 52.1134 405.512 -31.7591 142.137 149.843 -922.38 PRESSAVG: 1146600 533.43 -1.1108 95.327 -1.1108 486.297 -36.7405 92.2735 -19.255 -1110.96 GPRESSAVG: 1146600 534.092 15.0004 94.4782 1.75823 484.346 -47.4514 97.3358 -21.3513 -1110.13 ENERGY: 1146600 6336.1489 12175.0303 5013.9033 241.9697 -113232.0226 1276.6987 2.0837 0.0000 35064.5726 -53121.6155 307.2140 -88186.1881 -52939.6411 308.4899 -12118.8074 110.9779 456012.8288 -30.4120 -30.5642 SMD 1146700 -11.878 -11.5004 1.22119 0 0 -507.905 PRESSURE: 1146700 -11184.3 -145.442 101.019 -145.442 -11504.9 -87.0545 92.8465 -60.4439 -13198.4 GPRESSURE: 1146700 1049.69 -137.086 156.161 -9.34631 841.766 27.4508 -35.8813 174.46 -1065.73 PRESSAVG: 1146700 622.093 4.77017 122.343 4.77017 491.438 48.717 117.809 70.8569 -1064.39 GPRESSAVG: 1146700 612.881 2.67578 121.167 8.91675 490.737 44.6799 136.324 75.3113 -1058.8 ENERGY: 1146700 6403.6833 12087.8638 4971.0139 239.0988 -113604.5221 1402.0136 1.7980 0.0000 35297.9605 -53201.0902 309.2588 -88499.0507 -53017.3725 309.4008 -11962.5575 275.2416 455505.1656 16.3800 14.9378 SMD 1146800 -11.5316 -11.7166 1.24782 0 0 -509.824 PRESSURE: 1146800 -11665.1 294.36 338.225 294.36 -11927.8 147.427 334.508 178.834 -13294.3 GPRESSURE: 1146800 464.701 81.7709 189.972 126.009 284.995 -112.375 261.895 100.807 -1288.32 PRESSAVG: 1146800 641.351 17.7906 150.934 17.7906 421.823 52.9927 143.719 81.8773 -1075.09 GPRESSAVG: 1146800 641.173 14.0986 165.316 21.4264 424.591 54.0382 119.948 84.8291 -1076.73 ENERGY: 1146800 6306.0346 12222.2010 5018.3181 232.0746 -113209.6995 1166.7066 2.1925 0.0000 35075.6910 -53186.4810 307.3114 -88262.1720 -52999.3663 309.2213 -12295.7498 -179.5420 455942.2746 -3.9727 -3.6566 SMD 1146900 -11.3756 -11.722 1.41428 0 0 -521.46 PRESSURE: 1146900 -11938.1 -71.5709 536.568 -71.5709 -11727.5 253.788 526.84 276.752 -14020.8 GPRESSURE: 1146900 228.671 -224.094 243.466 -176.905 381.444 -54.1399 235.736 219.683 -1866.06 PRESSAVG: 1146900 683.987 -8.14702 147.821 -8.14702 512.548 52.6317 142.355 79.1621 -1140.41 GPRESSAVG: 1146900 696.342 -14.6259 143.141 -2.5475 508.785 49.3672 146.056 69.247 -1148 ENERGY: 1146900 6433.6666 12217.7797 4967.4432 242.6196 -113444.5419 1157.7936 1.6538 0.0000 35222.5023 -53201.0832 308.5977 -88423.5855 -53016.3609 309.1103 -12562.1242 -418.6471 455191.1044 18.7068 19.0434 SMD 1147000 -11.7768 -11.702 1.25477 0 0 -510.447 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1147000 -11520.9 381.677 301.086 381.677 -11772.6 63.0487 290.523 90.7639 -13251 GPRESSURE: 1147000 652.997 391.943 432.336 256.232 684.49 -17.0784 328.831 -41.9202 -1120.39 PRESSAVG: 1147000 615.828 58.1868 226.698 58.1868 610.721 -8.67319 216.535 15.9273 -1164.4 GPRESSAVG: 1147000 611.194 55.7381 220.86 41.9677 610.661 -4.99402 221.233 28.9949 -1157.6 TIMING: 1147000 CPU: 26662.2, 0.0233873/step Wall: 26662.2, 0.0233873/step, 31.5273 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1147000 6353.4072 12435.1438 4970.1632 248.8743 -113259.9323 1137.0555 3.5571 0.0000 34947.9303 -53163.8009 306.1920 -88111.7312 -52976.3464 308.5623 -12181.4800 72.3663 454642.8276 20.7147 21.4182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1147000 WRITING COORDINATES TO DCD FILE AT STEP 1147000 WRITING COORDINATES TO RESTART FILE AT STEP 1147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1147000 FINISHED WRITING RESTART VELOCITIES SMD 1147100 -11.4852 -11.9408 1.60994 0 0 -535.193 PRESSURE: 1147100 -11863.1 21.8421 448.918 21.8421 -11648.7 -133.569 461.172 -111.668 -13776.7 GPRESSURE: 1147100 744.69 -26.8895 357.772 139.046 691.633 -113.649 315.62 17.9325 -1494.6 PRESSAVG: 1147100 663.243 141.242 156.422 141.242 544.177 -54.7054 157.351 -31.7585 -1207.69 GPRESSAVG: 1147100 659.978 143.813 164.153 146.189 551.08 -44.6366 153.191 -38.1537 -1215.62 ENERGY: 1147100 6406.6201 12205.6889 4985.2129 258.1836 -113527.4208 1204.5790 1.9615 0.0000 35332.3962 -53132.7786 309.5605 -88465.1748 -52950.0986 309.2669 -12429.5245 -19.4263 453986.5163 -0.0892 -1.5213 SMD 1147200 -11.8388 -11.9545 1.37967 0 0 -519.263 PRESSURE: 1147200 -11167.6 135.187 155.244 135.187 -11062.4 -5.13555 166.916 11.4821 -12525.7 GPRESSURE: 1147200 1463.78 101.96 65.6533 143.908 1054.53 71.8214 56.5719 108.694 -488.571 PRESSAVG: 1147200 538.214 81.6256 195.461 81.6256 645.315 36.9672 207.438 53.7691 -1140.45 GPRESSAVG: 1147200 530.078 93.2345 197.194 72.9494 635.563 29.2682 204.184 54.2993 -1139.98 ENERGY: 1147200 6403.1152 12396.2187 5032.9622 235.7507 -113668.6363 1384.0664 1.1951 0.0000 34987.1381 -53228.1900 306.5355 -88215.3281 -53042.8645 309.0422 -11585.2432 676.5787 452782.5454 14.3587 8.5534 SMD 1147300 -11.6103 -12.1095 1.31728 0 0 -514.998 PRESSURE: 1147300 -11555.7 281.721 302.553 281.721 -11669.5 -238.119 310.65 -224.831 -12824.1 GPRESSURE: 1147300 825.318 142.883 129.044 173.889 366.396 -117.279 56.0272 15.116 -861.664 PRESSAVG: 1147300 556.093 71.4628 179.731 71.4628 531.288 62.6503 189.402 79.7322 -1119.21 GPRESSAVG: 1147300 558.346 63.471 165.629 81.8417 530.167 67.8227 198.917 78.099 -1117.19 ENERGY: 1147300 6338.8596 12371.8981 4961.9942 247.4115 -113365.7114 1099.5049 1.5520 0.0000 35168.4638 -53176.0273 308.1242 -88344.4911 -52995.4614 309.0221 -12016.4406 110.0169 452995.1758 -10.6090 -9.5584 SMD 1147400 -11.5162 -12.0537 1.38503 0 0 -519.774 PRESSURE: 1147400 -11496.6 -9.98004 381.794 -9.98004 -11538.6 -149.523 379.388 -135.17 -13564.5 GPRESSURE: 1147400 443.388 -42.2531 212.377 -54.6919 330.957 -157.853 327.757 -197.781 -1422.87 PRESSAVG: 1147400 625.948 129.467 144.168 129.467 473.37 4.87478 151.935 19.3449 -1185.29 GPRESSAVG: 1147400 631.336 127.962 152.055 126.312 478.45 0.574492 149.387 20.5182 -1183.64 ENERGY: 1147400 6355.3252 12312.2141 4977.6016 219.4248 -113515.0233 1251.7672 1.3683 0.0000 35241.0645 -53156.2577 308.7603 -88397.3222 -52967.7393 309.2854 -12199.9143 -216.1758 453541.9134 -28.6587 -24.6196 SMD 1147500 -11.329 -11.9038 1.19838 0 0 -506.876 PRESSURE: 1147500 -11556 -98.193 438.802 -98.193 -10746.1 169.701 449.403 191.777 -13005.9 GPRESSURE: 1147500 562.504 -42.7624 254.021 26.5747 955.155 7.84794 143.184 174.935 -899.89 PRESSAVG: 1147500 518.546 33.3838 69.0505 33.3838 613.466 23.2987 75.4274 43.3869 -1149.67 GPRESSAVG: 1147500 514.65 22.0023 80.1087 34.0325 613.647 19.2362 76.9668 39.9547 -1138.23 ENERGY: 1147500 6265.5147 12250.1925 5011.6129 236.4739 -113599.0376 1290.7088 1.9962 0.0000 35469.0029 -53073.5358 310.7573 -88542.5387 -52884.2427 308.9292 -11769.3149 205.9229 453971.0223 -5.8847 -3.3098 SMD 1147600 -11.5813 -12.0914 1.0864 0 0 -499.165 PRESSURE: 1147600 -12045.4 -460.264 69.6966 -460.264 -11721.3 284.093 68.3353 310.886 -13968.9 GPRESSURE: 1147600 334.229 -76.7393 69.8581 -112.326 190.027 205.754 221.686 241.757 -1856.78 PRESSAVG: 1147600 706.218 -62.9452 58.213 -62.9452 475.176 41.4991 65.2826 62.7419 -1172.44 GPRESSAVG: 1147600 716.706 -55.1754 50.0007 -61.1257 479.761 47.6131 69.501 58.4 -1180.85 ENERGY: 1147600 6419.4923 12313.0672 4977.7875 257.2412 -113376.8581 1109.9927 2.5165 0.0000 35237.3178 -53059.4428 308.7275 -88296.7606 -52873.9242 309.3973 -12578.5252 -444.1764 455140.0848 2.9845 5.2068 SMD 1147700 -11.5364 -12.0495 1.20449 0 0 -507.439 PRESSURE: 1147700 -12280.2 237.041 131.954 237.041 -11578.7 -196.135 134.323 -168.474 -13618.4 GPRESSURE: 1147700 730.709 239.982 168.205 288.648 338.03 -32.9693 316.589 -110.626 -1425.67 PRESSAVG: 1147700 696.471 112.004 44.397 112.004 579.601 25.3509 46.0064 47.8158 -1236.78 GPRESSAVG: 1147700 696.244 105.35 52.4729 118.365 573.964 24.0714 39.3197 53.4047 -1233.83 ENERGY: 1147700 6356.8236 12365.9921 5050.2495 247.9597 -113117.2722 858.5428 2.3701 0.0000 35237.9106 -52997.4238 308.7327 -88235.3344 -52810.1092 309.3897 -12492.4129 -118.9769 455919.5556 13.0981 12.1249 SMD 1147800 -11.7267 -12.1462 1.08257 0 0 -499.038 PRESSURE: 1147800 -11898.2 423.785 -270.754 423.785 -11431.2 -123.088 -262.909 -88.5393 -13732.1 GPRESSURE: 1147800 997.617 336.071 -238.455 277.575 744.777 -68.4501 -229.251 -171.344 -1380.76 PRESSAVG: 1147800 595.177 118.894 55.2112 118.894 587.894 9.70945 63.5635 41.8927 -1147.19 GPRESSAVG: 1147800 588.689 130.409 40.4965 113.505 584.715 10.5112 59.0073 47.9832 -1155.11 ENERGY: 1147800 6478.3342 12171.7812 5000.6643 250.3219 -113190.5850 1207.7353 2.7130 0.0000 35234.7043 -52844.3308 308.7046 -88079.0351 -52660.8649 309.0197 -12353.8295 120.5450 455486.3091 11.9608 6.0977 SMD 1147900 -11.1236 -11.9353 1.24903 0 0 -510.673 PRESSURE: 1147900 -11886.8 -30.7175 144.012 -30.7175 -11874.8 -348.828 151.414 -326.789 -13552.8 GPRESSURE: 1147900 544.136 -56.7122 206.63 -163.772 445.998 -222.349 -20.1697 -284.201 -1298.76 PRESSAVG: 1147900 665.633 -24.4676 -13.3367 -24.4676 565.202 -47.3426 -8.39868 -17.1203 -1302.32 GPRESSAVG: 1147900 656.52 -33.0007 -3.43784 -23.4077 559.921 -44.0749 -1.55624 -27.1407 -1298.58 ENERGY: 1147900 6467.0491 12299.7844 5063.2910 235.7124 -113290.8102 1180.1915 2.3296 0.0000 35207.4277 -52835.0246 308.4656 -88042.4523 -52653.9294 310.4212 -12438.1575 -102.8756 454577.4422 -23.8274 -27.3803 SMD 1148000 -11.732 -12.0495 1.59194 0 0 -534.567 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1148000 -11433.4 -257.723 146.307 -257.723 -11765.2 18.3019 146.672 47.9387 -13716.2 GPRESSURE: 1148000 827.432 -185.454 116.117 -316.539 563.324 -123.24 181.227 -42.2849 -1335.05 PRESSAVG: 1148000 622.679 -3.49503 65.6704 -3.49503 544.825 12.6166 67.0329 43.3756 -1191.61 GPRESSAVG: 1148000 623.064 1.50651 66.2592 -8.80911 556.041 8.54168 63.4019 43.4141 -1193.41 TIMING: 1148000 CPU: 26685.5, 0.0233515/step Wall: 26685.5, 0.0233515/step, 31.4726 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1148000 6394.5467 12404.3575 5029.5243 233.3430 -113420.8125 1237.6563 1.8239 0.0000 35227.3630 -52892.1976 308.6402 -88119.5606 -52707.7862 309.9500 -12304.9549 18.5693 454871.4940 -8.0354 -4.7667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1148000 WRITING COORDINATES TO DCD FILE AT STEP 1148000 WRITING COORDINATES TO RESTART FILE AT STEP 1148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1148000 FINISHED WRITING RESTART VELOCITIES SMD 1148100 -11.6547 -11.7973 1.30308 0 0 -514.567 PRESSURE: 1148100 -11303.9 15.3003 14.0934 15.3003 -11755.8 163.538 1.04369 192.053 -13488.3 GPRESSURE: 1148100 773.272 -1.71389 -11.7976 69.2615 422.518 164.803 -97.3234 -7.63268 -1193.99 PRESSAVG: 1148100 735.529 -62.8327 -16.2431 -62.8327 621.615 7.75031 -19.9082 35.7717 -1327.51 GPRESSAVG: 1148100 733.334 -58.5996 -30.3353 -56.5251 616.326 8.43987 -25.5021 40.6452 -1322.15 ENERGY: 1148100 6416.0949 12349.7994 4977.3895 245.7813 -113426.1975 1256.2880 2.7736 0.0000 35279.7175 -52898.3533 309.0989 -88178.0708 -52712.2598 309.6319 -12182.6821 0.6002 454535.0525 9.8779 9.1694 SMD 1148200 -11.4716 -11.795 1.50593 0 0 -528.73 PRESSURE: 1148200 -10892.9 -309.646 -25.8527 -309.646 -11472.3 -152.651 -34.5528 -126.036 -12646.9 GPRESSURE: 1148200 1009.44 -234.668 -180.461 -118.442 552.332 -59.1541 101.847 -21.2693 -819.332 PRESSAVG: 1148200 725.759 -68.811 -13.7885 -68.811 466.13 -16.9251 -25.869 12.034 -1169.42 GPRESSAVG: 1148200 733.971 -66.8482 0.418678 -68.9 467.71 -22.1849 -25.7266 12.8321 -1178.24 ENERGY: 1148200 6386.5741 12314.1711 5035.1580 259.3936 -113363.6913 1267.2008 1.9137 0.0000 35051.0569 -53048.2231 307.0956 -88099.2800 -52861.0552 308.9460 -11670.6888 247.4811 454829.2171 7.4891 7.8126 LDB: ============= START OF LOAD BALANCING ============== 26734.6 LDB: ============== END OF LOAD BALANCING =============== 26734.6 SMD 1148300 -11.6488 -12.0069 1.17211 0 0 -505.606 PRESSURE: 1148300 -11526.1 -86.3527 -16.3524 -86.3527 -11874.1 180.568 -23.9065 208.733 -13290.6 GPRESSURE: 1148300 602.14 -106.765 -15.0011 19.1942 171.159 158.985 87.1196 148.282 -1495.4 PRESSAVG: 1148300 700.926 -29.3086 41.9874 -29.3086 556.04 -44.9282 33.3979 -16.9525 -1274.16 GPRESSAVG: 1148300 700.57 -45.1407 36.7108 -19.3697 553.998 -39.1391 44.1746 -19.3423 -1274.63 ENERGY: 1148300 6406.3938 12228.3564 5055.0203 235.9488 -113579.9510 1251.3151 1.8643 0.0000 35254.8130 -53146.2391 308.8807 -88401.0522 -52961.2286 308.3631 -12230.2561 -240.6995 455950.0243 -5.7298 -6.6872 LDB: ============= START OF LOAD BALANCING ============== 26737 LDB: TIME 26737 LOAD: AVG 1.53605 MAX 1.59616 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2555 LDB: TIME 26737 LOAD: AVG 1.53605 MAX 1.59616 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2555 LDB: ============== END OF LOAD BALANCING =============== 26737 SMD 1148400 -11.5776 -11.9714 1.33427 0 0 -516.943 PRESSURE: 1148400 -11240.4 -188.455 190.55 -188.455 -11346.4 -138.243 193.247 -119.459 -12684 GPRESSURE: 1148400 1094.34 -29.428 261.554 -31.9377 732.701 -72.3667 187.458 -91.7168 -492.378 PRESSAVG: 1148400 729.638 -12.6517 15.795 -12.6517 384.181 7.61865 14.3804 28.0047 -1161.07 GPRESSAVG: 1148400 724.742 -2.7261 14.9232 -18.8326 391.692 11.6864 9.3723 19.1556 -1152.41 ENERGY: 1148400 6299.9555 12222.8264 5016.7193 256.3181 -113733.9121 1454.0953 0.7740 0.0000 35302.1888 -53181.0348 309.2958 -88483.2235 -52998.2489 309.1971 -11756.9309 444.8864 455188.0542 -15.7515 -11.9918 SMD 1148500 -11.4369 -12.1129 1.42416 0 0 -523.257 PRESSURE: 1148500 -12081.2 116.326 165.715 116.326 -12059.5 -135.632 166.871 -117.397 -14217.9 GPRESSURE: 1148500 327.357 65.9524 237.127 -32.0791 145.046 216.48 56.0172 -168.957 -1778.16 PRESSAVG: 1148500 835.338 -14.1842 84.0945 -14.1842 634.973 19.2654 84.9469 35.0164 -1364.88 GPRESSAVG: 1148500 844.367 -8.41312 83.5833 -19.7011 628.122 11.1698 83.1178 47.2803 -1360.4 ENERGY: 1148500 6468.6757 12390.5002 5035.9648 259.2523 -113677.5613 1251.4551 1.2015 0.0000 35174.8819 -53095.6298 308.1804 -88270.5118 -52917.9410 309.8573 -12786.1835 -435.2527 455989.5701 35.1422 37.3639 SMD 1148600 -11.6503 -12.3832 1.41867 0 0 -522.946 PRESSURE: 1148600 -11314.2 -181.994 239.129 -181.994 -11789.8 -74.965 248.873 -52.0003 -13395.4 GPRESSURE: 1148600 1250.34 -217.702 66.46 -57.3163 504.661 65.2789 156.741 -59.5254 -1324.4 PRESSAVG: 1148600 704.708 62.1757 172.61 62.1757 558.273 11.6002 174.981 31.3988 -1230.24 GPRESSAVG: 1148600 703.599 51.746 173.209 72.806 566.69 16.5764 174.423 31.245 -1252.14 ENERGY: 1148600 6356.3763 12281.2896 5048.3444 249.3412 -113490.7083 1248.0368 1.5412 0.0000 35319.2399 -52986.5389 309.4452 -88305.7788 -52795.9239 309.0183 -12166.4890 143.5353 455562.2016 10.9144 6.0487 SMD 1148700 -11.7722 -12.1536 1.36249 0 0 -519.112 PRESSURE: 1148700 -11393.3 -247.616 368.569 -247.616 -12374.3 107.945 370.193 129.105 -13499.3 GPRESSURE: 1148700 991.192 -92.7624 334.315 -128.377 129.237 57.4261 220.762 15.4331 -1404.07 PRESSAVG: 1148700 766.629 -86.8648 153.898 -86.8648 572.917 119.489 157.313 143.936 -1393.11 GPRESSAVG: 1148700 758.024 -81.0695 155.139 -98.5615 573.201 117.392 157.182 138.115 -1380.27 ENERGY: 1148700 6485.8061 12294.4084 5075.9925 262.2145 -113593.3501 1320.2065 1.0722 0.0000 35087.4532 -53066.1967 307.4144 -88153.6499 -52877.0072 309.0469 -12422.2988 -94.5453 455683.3303 -17.8558 -16.3475 SMD 1148800 -11.6714 -12.2889 1.32072 0 0 -516.279 PRESSURE: 1148800 -11398.8 -183.167 212.218 -183.167 -11565.2 -2.60236 208.765 12.5472 -13444.6 GPRESSURE: 1148800 970.359 105.709 258.182 -122.5 726.519 182.431 225.542 -73.8831 -1389.79 PRESSAVG: 1148800 763.1 -31.941 179.253 -31.941 518.848 43.2553 175.661 55.172 -1287.18 GPRESSAVG: 1148800 774.542 -29.655 175.712 -26.701 515.441 50.0577 182.991 66.098 -1292.35 ENERGY: 1148800 6422.1937 12318.9302 5026.6120 259.5865 -113211.6254 893.4229 0.7901 0.0000 35223.3914 -53066.6986 308.6054 -88290.0900 -52880.7780 309.3034 -12136.1941 102.3619 455002.7733 -1.7452 -0.7879 SMD 1148900 -11.5424 -12.1298 1.30328 0 0 -515.137 PRESSURE: 1148900 -11564 -416.431 463.596 -416.431 -11438.1 -62.587 460.912 -42.4323 -14099.3 GPRESSURE: 1148900 815.319 -287.515 335.448 -173.988 685.119 -191.33 103.842 201.486 -1561.29 PRESSAVG: 1148900 667.321 -129.313 151.441 -129.313 663.697 93.8151 147.74 108.799 -1250.07 GPRESSAVG: 1148900 657.951 -131.254 146.789 -123.947 658.115 81.3258 142.552 111.149 -1242.35 ENERGY: 1148900 6370.4361 12290.6769 5016.9950 260.8362 -113649.3489 1247.2506 0.7030 0.0000 35424.4208 -53038.0302 310.3667 -88462.4510 -52847.5816 309.7818 -12367.1038 -20.2826 454891.8823 26.9841 24.5714 SMD 1149000 -11.6601 -12.1012 1.28989 0 0 -514.276 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1149000 WRITING COORDINATES TO RESTART FILE AT STEP 1149000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1149000 -11797.4 198.262 431.563 198.262 -11126.6 687.805 430.784 706.52 -13534.8 GPRESSURE: 1149000 677.996 370.712 3.21907 242.36 603.999 488.179 132.784 583.798 -1392.49 PRESSAVG: 1149000 634.054 -43.6603 213.985 -43.6603 645.541 159.288 214.438 180.215 -1250.6 GPRESSAVG: 1149000 635.25 -41.2404 215.471 -55.1272 645.638 172.33 210.088 164.279 -1256.06 TIMING: 1149000 CPU: 26709, 0.0234316/step Wall: 26709, 0.0234316/step, 31.574 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1149000 6361.1046 12312.9966 5035.3949 248.0968 -113622.2864 1254.5214 0.7101 0.0000 35293.4171 -53116.0447 309.2190 -88409.4618 -52925.5852 308.6845 -12152.9152 -36.8325 455994.8324 9.6663 8.2748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1149000 WRITING VELOCITIES TO RESTART FILE AT STEP 1149000 FINISHED WRITING RESTART VELOCITIES SMD 1149100 -11.7159 -12.1623 1.25892 0 0 -512.194 PRESSURE: 1149100 -11206.7 -183.079 530.184 -183.079 -10940.2 83.0438 515.5 102.967 -13102.3 GPRESSURE: 1149100 1033.77 -3.74501 118.716 -42.3859 1074.38 239.302 276.916 44.7085 -807.41 PRESSAVG: 1149100 615.84 -90.695 171.458 -90.695 647.397 129.514 164.06 149.949 -1359.77 GPRESSAVG: 1149100 619.035 -98.6054 173.558 -94.0939 646.352 119.233 163.22 157.907 -1361.09 ENERGY: 1149100 6401.9862 12225.5274 5054.4062 262.5272 -113942.7999 1628.4237 1.1286 0.0000 35202.0472 -53166.7534 308.4184 -88368.8007 -52985.5161 309.2040 -11749.7388 433.5825 455050.2743 -32.1779 -31.9003 SMD 1149200 -11.8702 -11.9075 0.981293 0 0 -492.974 PRESSURE: 1149200 -11558.3 -68.1296 127.177 -68.1296 -11800 183.644 115.806 195.405 -13478.8 GPRESSURE: 1149200 661.155 -61.6716 -125.218 141.314 268.866 41.5692 -107.501 165.58 -1351.12 PRESSAVG: 1149200 645.061 -76.458 88.8132 -76.458 519.533 -26.1471 78.5609 -11.5839 -1248.05 GPRESSAVG: 1149200 645.401 -80.4254 90.7744 -65.7665 521.459 -34.4478 77.5908 -11.3014 -1248.75 ENERGY: 1149200 6362.3276 12232.8036 5022.7088 249.0160 -113493.2874 1263.5810 1.0265 0.0000 35256.5415 -53105.2825 308.8959 -88361.8239 -52922.5877 308.8820 -12279.0392 -140.3677 457059.2509 -27.8194 -27.2962 SMD 1149300 -11.8756 -11.8873 1.26385 0 0 -512.675 PRESSURE: 1149300 -11552.8 -222.008 136.445 -222.008 -11916.8 -5.16313 132.053 3.81737 -13819.4 GPRESSURE: 1149300 739.885 -222.192 256.849 -218.108 232.997 -34.4389 251.603 -145.172 -1551.25 PRESSAVG: 1149300 849.107 -137.346 62.6291 -137.346 512.156 -84.9559 56.11 -73.8504 -1272.05 GPRESSAVG: 1149300 844.635 -130.688 65.7546 -140.597 516.53 -74.8801 59.2472 -82.1261 -1264.53 ENERGY: 1149300 6445.0492 12289.1633 4977.3464 253.0655 -113620.3423 1292.3266 0.7152 0.0000 35279.9717 -53082.7043 309.1012 -88362.6760 -52897.2891 309.0850 -12429.6548 -192.7889 456457.3383 29.7376 32.2108 SMD 1149400 -11.7796 -12.2857 1.25684 0 0 -512.257 PRESSURE: 1149400 -11664.6 112.087 325.804 112.087 -11544.3 63.6044 327.036 78.096 -13378.2 GPRESSURE: 1149400 833.531 -148.984 248.984 13.9889 595.53 -62.6989 364.645 1.44837 -1233.35 PRESSAVG: 1149400 848.738 -33.1548 148.985 -33.1548 554.07 -37.6212 146.002 -28.9701 -1376.73 GPRESSAVG: 1149400 851.466 -31.7335 148.512 -41.5203 545.612 -30.7625 145.258 -17.3456 -1380.17 ENERGY: 1149400 6341.6581 12257.4389 5028.6290 239.4549 -113577.0484 1217.5455 1.1464 0.0000 35414.3100 -53076.8657 310.2782 -88491.1756 -52883.8100 309.2078 -12195.6894 65.2377 455235.0339 8.6912 5.6358 SMD 1149500 -11.5577 -11.9514 1.21513 0 0 -509.429 PRESSURE: 1149500 -11352.8 -52.2783 -122.051 -52.2783 -10994.9 4.80093 -121.188 27.5293 -13190.6 GPRESSURE: 1149500 771.18 11.9281 55.0516 15.3325 891.102 -33.9888 105.6 65.9257 -743.725 PRESSAVG: 1149500 785.504 -36.9187 85.9924 -36.9187 498.328 -167.27 88.8561 -150.759 -1333.36 GPRESSAVG: 1149500 783.032 -35.0006 92.2487 -32.7623 497.827 -175.769 87.2642 -145.629 -1332.03 ENERGY: 1149500 6349.8962 12256.0833 5026.5725 235.1286 -113507.7860 1316.4048 1.3106 0.0000 35225.6648 -53096.7252 308.6254 -88322.3901 -52907.2766 309.6296 -11846.1174 306.1857 455883.9502 -16.5103 -17.0565 SMD 1149600 -11.4504 -11.7948 0.975567 0 0 -492.854 PRESSURE: 1149600 -11801.5 -120.772 -17.3797 -120.772 -11144.2 -594.761 -41.0331 -571.152 -13455.9 GPRESSURE: 1149600 660.847 -30.3242 -71.1892 -79.1844 747.492 -476.526 -13.8708 -388.361 -1384.27 PRESSAVG: 1149600 672.029 -4.55629 138.752 -4.55629 524.963 -157.199 123.058 -132.769 -1298.53 GPRESSAVG: 1149600 677.6 -0.390283 138.448 -4.86731 533.15 -159.631 125.382 -135.498 -1301.28 ENERGY: 1149600 6311.9737 12230.2026 4976.8066 256.5487 -113358.6029 1143.4248 3.0606 0.0000 35388.3262 -53048.2596 310.0505 -88436.5858 -52856.8709 309.0512 -12133.8483 8.0231 455554.9322 -33.8452 -30.1781 SMD 1149700 -11.3109 -11.9359 0.876893 0 0 -486.068 PRESSURE: 1149700 -11632.7 -368.312 312.81 -368.312 -11413.1 -142.024 296.001 -127.291 -13709.9 GPRESSURE: 1149700 579.662 -295.452 79.2599 -371.107 446.561 161.95 205.15 -73.425 -1717.54 PRESSAVG: 1149700 670.738 -127.462 59.4867 -127.462 554.401 -96.7742 40.9749 -79.9803 -1269.33 GPRESSAVG: 1149700 667.305 -129.759 38.9536 -113.963 559.355 -87.7557 39.4192 -88.8599 -1267.56 ENERGY: 1149700 6379.7012 12363.0361 5027.5438 243.1886 -113657.7620 1327.5256 1.5541 0.0000 35256.8380 -53058.3746 308.8985 -88315.2126 -52874.2363 310.0681 -12251.9204 -230.4384 454858.0451 -14.7291 -13.6348 SMD 1149800 -11.6285 -11.8577 1.27359 0 0 -513.699 PRESSURE: 1149800 -12268.4 -21.3876 221.349 -21.3876 -11636.6 122.117 201.971 137.028 -13471.6 GPRESSURE: 1149800 399.039 -90.5211 173.275 -151.296 583.835 81.4333 384.914 119.5 -1128.09 PRESSAVG: 1149800 650.728 -19.6831 31.6568 -19.6831 606.118 -76.1192 15.0507 -62.496 -1213.01 GPRESSAVG: 1149800 653.398 -31.3973 51.3329 -22.09 609.491 -81.7817 21.4305 -64.3495 -1212.53 ENERGY: 1149800 6413.2663 12345.8552 5036.2145 265.0385 -113466.3669 1204.9222 1.8065 0.0000 35103.3547 -53095.9091 307.5538 -88199.2638 -52913.1070 308.9405 -12458.8439 -48.4040 455564.7343 14.6114 16.7869 SMD 1149900 -11.6061 -12.3257 1.09141 0 0 -501.111 PRESSURE: 1149900 -11533.3 31.6713 -119.428 31.6713 -12003.7 -78.5768 -137.972 -68.8866 -13145.9 GPRESSURE: 1149900 970.864 111.842 -20.5189 158.812 915.845 -116.36 55.0986 48.0482 -833.35 PRESSAVG: 1149900 576.775 -17.9679 -23.7003 -17.9679 679.139 9.88087 -41.7387 24.5307 -1272.08 GPRESSAVG: 1149900 578.059 -5.14977 -26.592 -29.0167 674.875 12.1828 -40.0407 19.5314 -1273.86 ENERGY: 1149900 6346.6801 12285.6933 5050.8567 239.7201 -113841.9938 1504.7587 1.6932 0.0000 35240.0647 -53172.5270 308.7515 -88412.5918 -52987.5944 308.7128 -12227.6425 351.1196 455392.1297 -5.3899 -6.9749 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1150000 -11.5894 -12.1448 1.52305 0 0 -531.17 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1150000 -11780 -100.376 -140.032 -100.376 -11966.4 -556.139 -162.955 -549.92 -13190.3 GPRESSURE: 1150000 1070.44 -204.942 -123.261 -114.271 588.666 -272.516 -26.2149 -529.359 -1047 PRESSAVG: 1150000 619.138 6.77985 -15.0915 6.77985 601.341 -91.8275 -33.9827 -83.6087 -1278.32 GPRESSAVG: 1150000 613.596 -0.490422 -23.2003 14.3478 599.188 -91.4486 -47.82 -65.4648 -1281.95 TIMING: 1150000 CPU: 26732.3, 0.0233028/step Wall: 26732.3, 0.0233028/step, 31.394 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150000 6454.5123 12350.3394 4999.4746 245.3173 -113669.2376 1295.2175 2.4349 0.0000 35122.2187 -53199.7228 307.7190 -88321.9415 -53015.4874 308.7445 -12312.2011 204.0358 454736.4859 -19.2788 -23.0566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1150000 WRITING COORDINATES TO DCD FILE AT STEP 1150000 WRITING COORDINATES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART VELOCITIES SMD 1150100 -11.5459 -12.1728 0.975201 0 0 -493.176 PRESSURE: 1150100 -11690.9 90.739 -134.78 90.739 -11264.8 200.137 -145.773 200.455 -13755.8 GPRESSURE: 1150100 676.587 185.623 67.0656 69.808 752.326 -210.706 -101.817 -43.3271 -1336.39 PRESSAVG: 1150100 656.701 -115.356 29.7173 -115.356 728.969 -5.30836 12.2696 -1.65958 -1297.79 GPRESSAVG: 1150100 656.561 -120.619 39.1336 -110.624 719.27 0.151649 22.2741 -22.1933 -1290.36 ENERGY: 1150100 6395.3950 12345.6783 4996.4538 247.0487 -113309.8014 997.6446 1.1099 0.0000 35229.6863 -53096.7848 308.6606 -88326.4711 -52917.8742 308.7061 -12237.1559 30.8426 455752.6415 29.2929 28.4888 SMD 1150200 -11.7675 -11.8629 1.14739 0 0 -505.209 PRESSURE: 1150200 -11578.4 -222.397 -13.3263 -222.397 -11458.2 28.2648 -18.56 23.7107 -13788.4 GPRESSURE: 1150200 647.999 1.35346 -79.8123 -67.9561 436.693 -78.1163 18.5187 -15.0613 -1341.74 PRESSAVG: 1150200 680.447 54.5044 -16.1273 54.5044 629.564 -149.781 -20.6916 -149.815 -1289.82 GPRESSAVG: 1150200 679.674 69.6292 -19.6009 50.153 635.149 -168.03 -12.5001 -137.548 -1293.52 ENERGY: 1150200 6382.0598 12300.1952 5064.0912 257.9319 -113610.2759 1275.7023 0.9551 0.0000 35333.4651 -52995.8754 309.5698 -88329.3405 -52805.7760 309.5670 -12275.0321 -85.6822 455505.7258 6.7286 7.1025 SMD 1150300 -11.9997 -12.0894 0.969911 0 0 -492.947 PRESSURE: 1150300 -11491.6 212.448 69.2333 212.448 -11392.6 -46.4463 53.7966 -51.1095 -13319.3 GPRESSURE: 1150300 917.68 286.885 -81.2941 262.831 634.395 12.1158 2.51143 -20.975 -981.511 PRESSAVG: 1150300 692.326 29.9092 93.4713 29.9092 633.336 -19.4631 85.6427 -23.3579 -1391.13 GPRESSAVG: 1150300 690.785 20.9852 82.4764 33.8227 644.514 -6.8103 90.792 -22.889 -1393.87 ENERGY: 1150300 6353.2136 12157.6302 5071.1839 240.1455 -113438.7322 1340.9613 2.0396 0.0000 35269.4679 -53004.0903 309.0091 -88273.5582 -52818.7942 308.7290 -12067.8333 190.1879 456256.6841 -21.8228 -19.5221 SMD 1150400 -11.6872 -12.1227 1.00408 0 0 -495.391 PRESSURE: 1150400 -11531.2 -271.627 112.492 -271.627 -11369.6 368.859 112.57 371.119 -13486.7 GPRESSURE: 1150400 721.283 96.9246 126.211 -4.93736 576.504 318.174 75.3997 393.687 -1375.37 PRESSAVG: 1150400 707.057 -17.9147 36.931 -17.9147 647.673 42.1345 30.4316 36.2365 -1391.99 GPRESSAVG: 1150400 716.051 -13.5194 42.3224 -24.6252 633.654 28.6831 24.0347 40.6227 -1390.38 ENERGY: 1150400 6441.3619 12472.3706 5017.3908 264.1113 -113468.4887 1223.3485 0.7018 0.0000 35093.1065 -52956.0973 307.4640 -88049.2038 -52768.6352 309.2546 -12129.1808 -25.8610 456084.6839 -12.4213 -13.5570 SMD 1150500 -11.9378 -12.2135 0.956066 0 0 -492.124 PRESSURE: 1150500 -12152 -312.379 278.517 -312.379 -11394.6 69.1018 274.485 66.224 -13521.7 GPRESSURE: 1150500 470.543 -144.173 302.971 -170.169 898.133 43.5791 205.458 86.0969 -1371.36 PRESSAVG: 1150500 688.02 -9.26962 84.1817 -9.26962 689.702 -1.23738 83.7026 -0.0933383 -1305.88 GPRESSAVG: 1150500 684.643 -10.1932 89.5504 -5.93472 691.776 19.3307 77.4776 -10.6909 -1311.32 ENERGY: 1150500 6493.4481 12184.5474 5103.2426 242.9541 -113711.4760 1281.5216 1.1691 0.0000 35425.0646 -52979.5285 310.3724 -88404.5931 -52785.2569 309.3307 -12356.1000 -0.8948 455601.6696 23.9470 21.6988 SMD 1150600 -12.1322 -11.9551 0.778197 0 0 -479.836 PRESSURE: 1150600 -12314.1 477.839 202.769 477.839 -11953.1 169.076 192.802 164.411 -13660 GPRESSURE: 1150600 388.392 280.611 95.4316 212.028 275.715 -19.8631 79.3223 131.474 -1568.67 PRESSAVG: 1150600 696.429 46.5048 34.963 46.5048 604.992 106.574 22.445 101.24 -1325.46 GPRESSAVG: 1150600 694.966 40.9718 38.8162 42.9643 607.542 96.7956 23.6614 104.275 -1320.87 ENERGY: 1150600 6513.3640 12214.0866 5067.9940 252.7465 -113295.4254 1182.8359 1.1789 0.0000 34998.2874 -53064.9321 306.6332 -88063.2195 -52877.0727 308.7934 -12642.3775 -301.5208 455946.6230 -8.0112 -6.1210 SMD 1150700 -11.7066 -12.0864 0.996383 0 0 -495.064 PRESSURE: 1150700 -12068.9 -38.9302 153.751 -38.9302 -11423.1 203.402 149.052 188.579 -12984.1 GPRESSURE: 1150700 750.693 -32.0216 55.9244 90.7011 549.939 5.09266 -38.3211 13.5278 -1126.31 PRESSAVG: 1150700 567.185 25.467 128.603 25.467 632.184 136.431 121.822 124.056 -1204.1 GPRESSAVG: 1150700 566.894 28.5023 129.561 25.42 639.418 137.067 117.584 127.297 -1208.28 ENERGY: 1150700 6403.6748 12271.5696 4980.3727 246.1015 -113219.3138 1037.4125 1.0197 0.0000 35269.2630 -53009.8999 309.0073 -88279.1629 -52822.6625 308.4468 -12158.6789 58.1081 456662.8442 -1.5771 -0.6572 SMD 1150800 -12.0121 -12.2185 0.953723 0 0 -492.17 PRESSURE: 1150800 -11224.7 -131.672 55.8486 -131.672 -11208.3 176.5 56.1454 170.993 -12862.8 GPRESSURE: 1150800 1140.41 -163.211 -69.1056 -177.24 715.958 -18.816 -212.267 187.581 -1105.36 PRESSAVG: 1150800 576.627 -36.3843 94.8323 -36.3843 556.498 58.5967 95.5968 47.8461 -1236.66 GPRESSAVG: 1150800 574.088 -27.5362 98.0178 -29.2963 552.439 56.2011 100.695 43.1087 -1236.93 ENERGY: 1150800 6454.6199 12212.1351 5051.0394 249.1135 -113528.5138 1270.9918 0.5491 0.0000 35289.7754 -53000.2895 309.1871 -88290.0649 -52808.4781 308.5748 -11765.2758 250.3382 456475.7921 -34.5129 -36.7999 SMD 1150900 -12.072 -12.3454 1.12412 0 0 -504.078 PRESSURE: 1150900 -12144.5 -189.039 98.6948 -189.039 -11757.5 148.599 101.988 146.444 -13312.4 GPRESSURE: 1150900 240.631 -306.021 4.34211 -182.189 469.876 332.306 -95.8623 166.963 -1147.21 PRESSAVG: 1150900 701.253 -16.3707 41.5331 -16.3707 486.867 123.092 48.1858 121.729 -1243.57 GPRESSAVG: 1150900 708.297 -15.4337 27.1633 -19.7162 486.652 125.45 50.686 117.603 -1239.14 ENERGY: 1150900 6424.6435 12147.7883 5018.2585 243.0927 -113750.4034 1461.3295 0.6999 0.0000 35480.3524 -52974.2388 310.8568 -88454.5912 -52787.9388 309.1668 -12404.8051 -145.5684 455940.7089 -18.4824 -14.7319 SMD 1151000 -11.7532 -11.9713 1.02384 0 0 -497.18 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1151000 -11462 -184.065 136.702 -184.065 -12029.6 237.492 146.911 231.695 -13563.9 GPRESSURE: 1151000 727.052 -124.031 -82.8867 84.3699 416.113 288.561 65.6377 224.912 -1165.7 PRESSAVG: 1151000 809.742 -62.0871 84.6438 -62.0871 449.102 48.5106 89.1087 40.4552 -1271.99 GPRESSAVG: 1151000 806.082 -73.3836 89.3592 -60.6399 447.701 50.4838 92.7104 58.5382 -1264.31 TIMING: 1151000 CPU: 26755.8, 0.0235555/step Wall: 26755.8, 0.0235555/step, 31.728 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1151000 6495.2185 12210.6216 5027.0852 245.9736 -113793.8982 1422.8441 1.0860 0.0000 35379.0599 -53012.0093 309.9693 -88391.0692 -52826.8608 309.7285 -12351.8246 -7.5120 455638.8582 -4.3837 -3.5107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1151000 WRITING COORDINATES TO DCD FILE AT STEP 1151000 WRITING COORDINATES TO RESTART FILE AT STEP 1151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1151000 FINISHED WRITING RESTART VELOCITIES SMD 1151100 -11.8909 -11.9091 1.26889 0 0 -514.276 PRESSURE: 1151100 -11211.6 0.763839 441.405 0.763839 -11695.6 -87.3883 436.975 -90.8536 -13212.9 GPRESSURE: 1151100 915.249 91.55 336.076 61.385 470.854 59.6847 218.379 -57.7142 -944.584 PRESSAVG: 1151100 741.727 12.5493 82.356 12.5493 390.421 65.0627 87.9389 63.6395 -1039.06 GPRESSAVG: 1151100 744.623 13.5869 80.8798 13.0147 389.446 65.7244 91.698 56.0819 -1049.35 ENERGY: 1151100 6476.8658 12342.9740 5010.5194 243.7510 -113833.5815 1536.8557 0.9013 0.0000 35233.0457 -52988.6686 308.6900 -88221.7143 -52804.8273 309.7794 -12040.0130 147.1730 455272.4076 31.0298 28.2413 SMD 1151200 -11.9598 -11.8588 1.32754 0 0 -518.42 PRESSURE: 1151200 -10877 233.227 295.497 233.227 -11984.5 337.3 285.066 326.852 -13688.2 GPRESSURE: 1151200 1119.68 171.914 289.318 195.148 432.955 333.197 124.078 147.72 -1202.84 PRESSAVG: 1151200 800.398 -3.3079 168.569 -3.3079 506.48 86.1405 158.867 80.8172 -1193.2 GPRESSAVG: 1151200 800.327 3.14137 169.412 -9.01601 499.703 76.1548 140.051 77.2971 -1194.37 ENERGY: 1151200 6435.1647 12379.9927 5000.9872 234.8125 -113462.7751 1099.7897 1.3164 0.0000 35346.3762 -52964.3356 309.6830 -88310.7117 -52783.8137 309.6844 -12183.2354 116.5959 455342.0687 37.8918 35.2213 SMD 1151300 -11.8452 -12.1346 1.63755 0 0 -540.029 PRESSURE: 1151300 -11241.6 -495.185 41.1733 -495.185 -12011.4 55.8849 40.1854 43.2495 -13752.6 GPRESSURE: 1151300 564.772 -245.678 68.1055 -232.178 236.674 32.4069 -121.577 212.712 -1599.18 PRESSAVG: 1151300 786.355 104.073 46.7644 104.073 446.797 64.9683 43.1061 53.214 -1202.46 GPRESSAVG: 1151300 782.07 97.2023 52.7456 108.954 452.096 77.2628 47.4155 56.1398 -1204.83 ENERGY: 1151300 6418.1079 12370.3632 5059.5407 240.2796 -113390.7168 1158.1967 0.9262 0.0000 35226.8910 -52916.4115 308.6361 -88143.3026 -52729.3846 310.1173 -12335.2251 -265.9109 455425.2392 10.2313 9.7772 SMD 1151400 -11.4732 -11.9931 1.92964 0 0 -560.393 PRESSURE: 1151400 -11016.6 -165.497 687.118 -165.497 -11741.8 536.236 678.361 527.679 -13596.6 GPRESSURE: 1151400 956.791 58.5816 513.265 -76.0097 468.037 130.563 299.556 264.611 -1342.37 PRESSAVG: 1151400 770.531 8.70345 85.3805 8.70345 368.763 76.143 80.565 61.4553 -1124.69 GPRESSAVG: 1151400 775.44 12.6176 84.491 5.8701 371.05 64.2435 83.2948 53.1641 -1126.32 ENERGY: 1151400 6408.7629 12126.0220 5064.0673 235.4202 -113457.4088 1195.6689 1.5730 0.0000 35522.7089 -52903.1858 311.2279 -88425.8947 -52713.8720 310.1816 -12118.3448 27.4862 453658.9369 4.8670 6.7225 SMD 1151500 -11.7421 -12.1829 1.23497 0 0 -512.197 PRESSURE: 1151500 -11257.8 286.618 266.371 286.618 -11620.1 156.317 254.906 151.85 -13157.5 GPRESSURE: 1151500 1065.51 201.796 169.174 181.418 792.681 -104.087 96.267 -151.246 -1170.83 PRESSAVG: 1151500 783.062 108.558 91.3415 108.558 519.266 72.7631 79.0319 65.9743 -1269.86 GPRESSAVG: 1151500 786.782 100.845 97.261 105.26 517.406 79.8678 71.5758 64.9263 -1269.37 ENERGY: 1151500 6501.6580 12289.7328 4997.2640 253.7922 -113807.2695 1406.0662 2.3054 0.0000 35402.1091 -52954.3417 310.1713 -88356.4508 -52768.3113 310.5533 -12011.7858 229.1220 454108.7138 10.8238 11.6073 SMD 1151600 -11.7061 -11.961 1.79602 0 0 -551.248 PRESSURE: 1151600 -11355.1 -72.002 -85.4668 -72.002 -11894.8 -310.028 -95.7977 -301.5 -12986.9 GPRESSURE: 1151600 648.4 -72.9258 -119.344 86.142 412.724 -264.569 -250.966 -230.542 -1051.3 PRESSAVG: 1151600 663.658 119.081 121.167 119.081 530.104 52.9793 111.397 58.6688 -1240.73 GPRESSAVG: 1151600 660.23 132.392 109.351 129.625 533.288 48.3978 124.152 69.514 -1232.67 ENERGY: 1151600 6389.9731 12174.7786 5001.0653 278.2063 -113430.9252 1177.5526 0.7259 0.0000 35424.1985 -52984.4249 310.3648 -88408.6234 -52790.2565 310.1324 -12078.9336 3.2744 455184.9159 -15.6567 -13.0504 SMD 1151700 -11.8474 -11.7704 1.47615 0 0 -529.093 PRESSURE: 1151700 -11134.3 22.7978 -34.1628 22.7978 -11697.1 -99.9354 -45.0976 -80.7727 -13359.9 GPRESSURE: 1151700 832.55 117.665 62.6074 49.2189 553.395 15.32 174.661 -11.6817 -1255.84 PRESSAVG: 1151700 733.035 28.1386 120.531 28.1386 438.232 107.443 108.117 121.373 -1093.77 GPRESSAVG: 1151700 723.633 30.998 129.744 13.9318 441.318 113.465 109.604 115.738 -1091.14 ENERGY: 1151700 6473.9333 12315.3441 4973.7295 244.7893 -113476.8177 1241.9770 1.1904 0.0000 35240.0464 -52985.8077 308.7514 -88225.8541 -52801.2164 309.5442 -12063.7725 43.3671 455874.0596 25.8316 24.6034 SMD 1151800 -11.8006 -12.0546 1.65224 0 0 -541.397 PRESSURE: 1151800 -11281.1 -139.621 228.886 -139.621 -11726.2 108.198 214.674 120.854 -12748.3 GPRESSURE: 1151800 1064.59 49.9218 125.34 63.5961 767.21 41.4775 201.83 69.2301 -490.097 PRESSAVG: 1151800 728.244 44.416 108.424 44.416 463.185 119.704 97.0183 133.024 -1255.68 GPRESSAVG: 1151800 735.957 35.7518 98.8786 52.3463 462.968 123.334 89.836 140.858 -1268.2 ENERGY: 1151800 6393.8841 12203.9028 5060.3314 242.5785 -113476.8081 1391.7485 2.0349 0.0000 35215.3117 -52967.0161 308.5347 -88182.3278 -52782.6391 309.6448 -11918.5551 447.2329 454886.1240 -21.4158 -23.0921 SMD 1151900 -11.7824 -12.0152 1.6708 0 0 -542.756 PRESSURE: 1151900 -11549.2 163.979 314.232 163.979 -11658.9 -43.5059 298.922 -35.5356 -12977.1 GPRESSURE: 1151900 564.882 52.8167 274.052 97.255 384.337 2.59389 193.909 -121.18 -798.214 PRESSAVG: 1151900 623.244 138.708 182.397 138.708 516.367 107.764 166.772 118.872 -1197.34 GPRESSAVG: 1151900 619.696 139.437 175.121 136.973 512.824 107.486 167.086 112.502 -1192.49 ENERGY: 1151900 6488.1358 12251.8272 5033.3958 242.2833 -113420.0116 1143.1838 1.6310 0.0000 35350.4763 -52909.0784 309.7189 -88259.5548 -52730.5184 310.4201 -12061.7387 50.3349 455790.6874 -19.2422 -19.9910 SMD 1152000 -11.6679 -12.2194 1.15448 0 0 -506.952 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1152000 -11495.4 339.058 207.064 339.058 -11931.5 448.694 196.279 452.911 -13913.1 GPRESSURE: 1152000 421.84 124.949 245.934 237.611 70.7343 220.739 93.8256 490.127 -1561 PRESSAVG: 1152000 688.262 45.7148 129.788 45.7148 570.678 274.415 117.268 278.67 -1198.28 GPRESSAVG: 1152000 688.603 44.4144 141.405 46.9229 568.059 257.83 111.979 282.084 -1194.27 TIMING: 1152000 CPU: 26779.4, 0.0235426/step Wall: 26779.4, 0.0235426/step, 31.704 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1152000 6339.6594 12338.1707 5049.0410 235.0505 -113281.4138 1136.2189 1.9423 0.0000 35263.9720 -52917.3591 308.9610 -88181.3310 -52727.0970 309.5037 -12446.6706 -356.1415 455920.4183 20.2182 20.7973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1152000 WRITING COORDINATES TO DCD FILE AT STEP 1152000 WRITING COORDINATES TO RESTART FILE AT STEP 1152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1152000 FINISHED WRITING RESTART VELOCITIES SMD 1152100 -11.7719 -12.0667 1.00306 0 0 -496.501 PRESSURE: 1152100 -11213.9 -66.5513 481.922 -66.5513 -11708.8 418.866 476.599 424.085 -13668.5 GPRESSURE: 1152100 944.929 -107.663 292.407 -318.022 635.067 214.751 283.869 258.584 -1458.71 PRESSAVG: 1152100 712.623 95.563 185.258 95.563 534.011 255.152 177.824 261.03 -1215.43 GPRESSAVG: 1152100 724.402 96.5313 177.969 89.3609 538.313 265.714 191.005 247.934 -1211.65 ENERGY: 1152100 6307.5429 12248.8790 5061.2532 237.8843 -113171.9479 1123.9052 3.4060 0.0000 35259.3208 -52929.7565 308.9202 -88189.0773 -52740.1330 308.7430 -12197.0458 40.4278 455760.1391 10.4021 17.0207 SMD 1152200 -11.6258 -12.1918 1.27352 0 0 -515.362 PRESSURE: 1152200 -12367.6 69.2822 277.271 69.2822 -11851.1 84.839 283.128 85.1343 -13799.9 GPRESSURE: 1152200 190.503 -79.8732 36.9206 -97.0843 346.343 -140.73 13.4181 130.208 -1669.9 PRESSAVG: 1152200 691.039 91.5421 23.748 91.5421 526.653 153.044 24.3634 156.925 -1238.6 GPRESSAVG: 1152200 690.375 88.8798 29.5403 101.621 528.446 153.837 14.5187 165.317 -1238.8 ENERGY: 1152200 6415.8874 12314.9621 5095.4176 254.6139 -113501.5636 1353.3212 2.5344 0.0000 35135.7082 -52929.1189 307.8372 -88064.8270 -52741.5859 309.3220 -12672.8716 -377.6859 456110.1216 -6.9699 -6.6580 LDB: ============= START OF LOAD BALANCING ============== 26828.5 LDB: ============== END OF LOAD BALANCING =============== 26828.5 SMD 1152300 -11.764 -12.265 1.31998 0 0 -518.659 PRESSURE: 1152300 -10878.2 -150.217 61.3946 -150.217 -11740.4 92.1151 65.3571 90.5095 -13489.3 GPRESSURE: 1152300 1447.26 -33.8696 -3.35656 -68.3119 560.307 134.825 -40.134 210.43 -1124.36 PRESSAVG: 1152300 769.542 37.2259 49.479 37.2259 482.197 85.504 54.0248 84.3279 -1163.65 GPRESSAVG: 1152300 771.776 41.352 51.7225 36.2193 472.645 86.3486 56.8898 94.7112 -1173.98 ENERGY: 1152300 6369.2474 12376.1418 5078.5812 256.5812 -113339.2508 1306.6871 1.1920 0.0000 34953.4616 -52997.3585 306.2405 -87950.8201 -52814.3230 309.1292 -12035.9746 294.4044 455613.2119 29.3630 23.4797 LDB: ============= START OF LOAD BALANCING ============== 26830.9 LDB: TIME 26830.9 LOAD: AVG 1.52976 MAX 1.57612 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24807 LDB: TIME 26830.9 LOAD: AVG 1.52976 MAX 1.57612 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24807 LDB: ============== END OF LOAD BALANCING =============== 26830.9 SMD 1152400 -11.8732 -12.3227 0.916919 0 0 -490.725 PRESSURE: 1152400 -11437 409.965 86.7077 409.965 -11948.2 44.2095 88.1919 47.0671 -12985.9 GPRESSURE: 1152400 1033.02 199.559 71.5139 473.92 490.527 50.0605 -16.2425 125.199 -735.753 PRESSAVG: 1152400 787.489 -0.766943 163.444 -0.766944 431.595 -29.4086 169.505 -31.1645 -1384.42 GPRESSAVG: 1152400 772.564 -3.37703 163.098 -7.97714 440.071 -28.5993 170.404 -39.6346 -1378.48 ENERGY: 1152400 6325.3606 12335.4727 5064.3697 262.3985 -113271.9295 1143.8959 2.4123 0.0000 35214.1299 -52923.8898 308.5243 -88138.0198 -52744.5273 309.6457 -12123.7074 262.5996 455723.7520 -55.1137 -55.2822 SMD 1152500 -11.9217 -12.2245 1.20571 0 0 -510.859 PRESSURE: 1152500 -11932 294.923 447.679 294.923 -11693.7 -69.2321 444.338 -68.7926 -13391.3 GPRESSURE: 1152500 686.238 398.697 176.575 299.235 628.37 -115.037 51.8315 -23.5678 -1209.21 PRESSAVG: 1152500 728.999 109.773 91.9497 109.773 479.856 56.4617 94.7338 55.0189 -1187.09 GPRESSAVG: 1152500 728.856 110.427 87.3845 104.456 470.482 56.195 91.513 60.7247 -1193.66 ENERGY: 1152500 6395.0179 12296.0598 5026.6022 261.0216 -113462.4898 1150.9019 0.8787 0.0000 35413.4509 -52918.5569 310.2706 -88332.0078 -52730.1463 309.6491 -12338.9849 35.1335 455010.9470 7.2547 1.8915 SMD 1152600 -11.9943 -12.1687 1.14153 0 0 -506.469 PRESSURE: 1152600 -11449.2 -274.717 410.055 -274.717 -10987.6 53.659 406.95 52.11 -13372.6 GPRESSURE: 1152600 949.65 -166.537 304.03 -243.625 874.65 53.7652 290.422 -101.831 -1329.07 PRESSAVG: 1152600 783.283 8.89877 70.9774 8.89877 431.331 -15.9576 65.7173 -15.1444 -1254.02 GPRESSAVG: 1152600 784.011 10.3154 77.5554 17.922 432.575 -12.1124 60.8895 -26.3987 -1255.99 ENERGY: 1152600 6315.6911 12269.1133 5063.2576 231.3647 -113466.4495 1208.1583 0.6273 0.0000 35550.2170 -52828.0203 311.4689 -88378.2373 -52633.8232 310.4487 -11936.4593 165.0748 455261.4726 -13.1350 -13.1353 SMD 1152700 -11.5197 -12.1039 0.99879 0 0 -496.621 PRESSURE: 1152700 -11498.5 201.735 132.354 201.735 -11453.5 336.515 127.105 329.082 -13726.3 GPRESSURE: 1152700 614.859 228.158 -2.1729 256.576 391.127 273.299 213.624 193.524 -1350.5 PRESSAVG: 1152700 701.178 92.4059 169.853 92.4059 500.507 137.327 160.553 132.4 -1230.58 GPRESSAVG: 1152700 703.015 92.0451 165.76 93.7297 505.562 140.918 170.106 130.731 -1225.69 ENERGY: 1152700 6405.9888 12189.5693 5107.4448 230.2997 -113501.3216 1307.6140 1.3688 0.0000 35450.0566 -52808.9796 310.5913 -88259.0361 -52620.0399 310.4390 -12226.0951 -114.8379 454376.7131 -9.6319 -5.7050 SMD 1152800 -11.5528 -11.9849 0.802124 0 0 -483.027 PRESSURE: 1152800 -11100.3 203.705 94.3107 203.705 -11711.9 323.057 94.9284 325.974 -13050.3 GPRESSURE: 1152800 1073.91 37.618 204.616 245.665 602.116 357.863 194.32 339.828 -767.886 PRESSAVG: 1152800 757.178 103.754 184.168 103.754 472.371 -1.05822 183.415 -0.75042 -1220.38 GPRESSAVG: 1152800 760.166 98.5645 191.803 93.9152 475.786 -4.12962 174.056 -0.208553 -1222.92 ENERGY: 1152800 6372.2298 12273.8096 5097.0192 241.5227 -113549.4928 1325.5067 1.1474 0.0000 35423.5350 -52814.7223 310.3590 -88238.2573 -52625.1522 310.0687 -11954.1863 302.7126 454047.5335 3.0550 4.3425 SMD 1152900 -11.6604 -11.9493 1.34163 0 0 -520.581 PRESSURE: 1152900 -11213 35.2368 -158.067 35.2368 -11790.1 58.93 -140.546 60.0945 -13473.5 GPRESSURE: 1152900 919.545 12.0988 -121.966 -128.741 435.485 -33.9001 -63.8828 2.26646 -1421.39 PRESSAVG: 1152900 773.929 127.205 165.848 127.205 479.733 48.2837 176.581 47.6662 -1324.04 GPRESSAVG: 1152900 771.653 127.336 158.799 139.76 474.915 53.9984 179.298 49.2955 -1317.25 ENERGY: 1152900 6451.8669 12262.6931 5030.0018 251.7713 -113181.1188 1169.9124 1.1405 0.0000 35174.8294 -52838.9034 308.1800 -88013.7328 -52652.4980 309.3590 -12158.9019 -22.1203 455083.6189 -23.4609 -23.5606 SMD 1153000 -11.439 -11.8977 0.910509 0 0 -490.696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1153000 -11417.4 17.284 151.888 17.284 -11824.2 -102.856 160.605 -109.255 -13293.2 GPRESSURE: 1153000 548.12 170.548 130.944 -23.4897 366.898 8.88788 73.0038 32.6958 -1368.15 PRESSAVG: 1153000 802.563 152.358 -26.4832 152.358 445.769 -10.8923 -15.5251 -11.4295 -1191.08 GPRESSAVG: 1153000 802.549 156.412 -21.6567 145.211 456.388 -28.1274 -17.1462 0.116801 -1200.1 TIMING: 1153000 CPU: 26802.9, 0.0235718/step Wall: 26802.9, 0.0235718/step, 31.7368 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1153000 6518.4434 12258.6973 5069.1282 253.9974 -113036.3734 1071.6870 0.9709 0.0000 35056.1040 -52807.3453 307.1398 -87863.4492 -52628.4486 309.9275 -12178.2981 -151.0448 454793.1918 19.0855 19.6116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1153000 WRITING COORDINATES TO DCD FILE AT STEP 1153000 WRITING COORDINATES TO RESTART FILE AT STEP 1153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1153000 FINISHED WRITING RESTART VELOCITIES SMD 1153100 -11.7801 -11.8996 1.5158 0 0 -532.82 PRESSURE: 1153100 -11263.2 315.894 -117.112 315.894 -12082.8 -150.35 -107.286 -155.11 -13555.3 GPRESSURE: 1153100 501.749 122.55 126.521 70.0313 481.289 -44.2211 206.05 -10.112 -1322.52 PRESSAVG: 1153100 816.012 140.042 64.7654 140.042 531.279 67.1957 72.2498 64.2985 -1326.4 GPRESSAVG: 1153100 828.513 142.67 65.3088 143.684 523.664 82.329 74.6369 56.8527 -1331.72 ENERGY: 1153100 6429.3784 12197.5488 5031.6814 239.4562 -113183.5575 1162.3587 0.4561 0.0000 35387.1441 -52735.5337 310.0401 -88122.6779 -52551.8293 310.0811 -12300.4446 -113.1605 455938.8996 6.9625 6.8199 SMD 1153200 -11.8869 -11.6695 1.36482 0 0 -522.4 PRESSURE: 1153200 -11069.3 279.943 -280.713 279.943 -11658.3 174.629 -261.893 176.784 -13500.4 GPRESSURE: 1153200 984.525 106.388 -38.4243 215.829 700.492 58.9808 42.2919 360.417 -1160.12 PRESSAVG: 1153200 764.583 77.2683 -14.0131 77.2683 488.533 68.4107 1.30232 67.2584 -1335.76 GPRESSAVG: 1153200 758.405 77.6382 -15.2699 73.712 486.08 49.1512 2.72682 69.7322 -1326.32 ENERGY: 1153200 6356.8170 12334.5589 5039.6658 253.0943 -113124.7318 973.7374 0.8103 0.0000 35376.5906 -52789.4576 309.9477 -88166.0482 -52597.8301 309.9158 -12075.9933 174.9648 455655.4210 -27.5479 -27.2770 SMD 1153300 -11.6666 -12.2316 1.29356 0 0 -517.518 PRESSURE: 1153300 -11548.2 309.077 -556.64 309.077 -12163 -216.639 -554.28 -219.141 -13300.7 GPRESSURE: 1153300 881.446 228.337 -140.25 326.727 304.285 -105.844 -324.38 -25.4656 -1379.35 PRESSAVG: 1153300 861.182 186.558 23.182 186.558 492.543 88.9702 32.8198 90.7505 -1277.06 GPRESSAVG: 1153300 859.477 177.766 14.6652 188.577 487.232 92.2025 39.1403 96.476 -1270.66 ENERGY: 1153300 6395.5722 12137.4303 5089.0613 247.7752 -113294.2701 1215.0238 0.4037 0.0000 35349.7698 -52859.2338 309.7127 -88209.0036 -52665.7738 309.9526 -12337.3023 -64.5406 455624.9721 25.5559 25.3504 SMD 1153400 -11.5544 -11.8122 1.11437 0 0 -505.138 PRESSURE: 1153400 -10878.8 235.888 -125.817 235.888 -11318 -105.118 -129.694 -107.362 -13123.9 GPRESSURE: 1153400 1368.74 275.435 -64.9194 467.212 815.699 -47.6563 -249.62 -147.632 -839.163 PRESSAVG: 1153400 868.522 155.536 12.4557 155.536 483.549 80.6792 10.2815 81.9419 -1445.88 GPRESSAVG: 1153400 870.916 162.578 12.1415 166.454 477.103 91.1005 -6.25094 73.1144 -1447.77 ENERGY: 1153400 6400.4549 12192.9447 5068.8709 263.7823 -113360.2195 1331.5717 1.1165 0.0000 35256.3204 -52845.1581 308.8940 -88101.4785 -52664.6647 308.8232 -11773.5683 448.4258 455656.0124 -31.2685 -33.2497 SMD 1153500 -11.5554 -12.014 0.94355 0 0 -493.339 PRESSURE: 1153500 -11604.5 101.469 134.221 101.469 -11668.1 -143.118 128.115 -136.279 -13976.2 GPRESSURE: 1153500 577.195 178.693 32.7413 392.305 369.024 -38.7627 -179.71 -119.401 -1559.29 PRESSAVG: 1153500 883.374 218.886 -13.236 218.886 452.407 14.4441 -16.1239 15.3236 -1368.78 GPRESSAVG: 1153500 882.899 215.612 -15.4908 211.443 449.786 17.3938 -9.50119 15.9373 -1374.26 ENERGY: 1153500 6432.2395 12342.3221 5060.4484 263.1456 -113234.0671 1135.6073 1.1869 0.0000 35255.3495 -52743.7679 308.8854 -87999.1174 -52558.8049 309.4761 -12416.2665 -204.3564 455741.7009 -10.9998 -13.8600 SMD 1153600 -11.807 -12.1351 1.28112 0 0 -516.862 PRESSURE: 1153600 -11159.8 391.885 88.8951 391.885 -11616.2 -103.738 85.5434 -100.994 -13097.6 GPRESSURE: 1153600 1242.83 437.342 66.5222 382.228 568.581 12.0537 -78.2697 58.6642 -842.62 PRESSAVG: 1153600 917.04 183.392 -34.5612 183.392 403.765 -11.7642 -41.0585 -7.82371 -1292.28 GPRESSAVG: 1153600 910.682 177.694 -25.0043 178.901 416.11 -11.7246 -39.2914 -13.7405 -1288.15 ENERGY: 1153600 6426.7588 12223.7295 5040.2097 235.4006 -113621.9435 1476.0776 2.0010 0.0000 35440.5730 -52777.1931 310.5083 -88217.7661 -52587.2720 310.4309 -11957.9068 322.9308 454957.8755 9.5069 12.8799 SMD 1153700 -11.6941 -12.2195 1.11706 0 0 -505.533 PRESSURE: 1153700 -11846.1 4.19568 -118.705 4.19568 -11531.9 -298.898 -121.03 -294.369 -13260 GPRESSURE: 1153700 501.312 -5.36663 -295.777 -20.7632 495.501 -265.242 -150.793 -81.7167 -1197.83 PRESSAVG: 1153700 716.784 170.422 -59.1692 170.422 426.241 -11.9297 -53.4026 -11.491 -1206.14 GPRESSAVG: 1153700 723.917 170.275 -46.6248 171.713 432.938 -26.3557 -54.0363 -10.0823 -1204.99 ENERGY: 1153700 6393.2435 12190.7078 5069.9693 257.7992 -113173.4946 1120.4819 1.9821 0.0000 35393.6619 -52745.6488 310.0973 -88139.3108 -52559.7176 309.8740 -12212.6520 -67.0071 454887.6742 -21.0387 -16.0463 SMD 1153800 -11.7756 -12.2315 1.57639 0 0 -537.517 PRESSURE: 1153800 -11589.1 62.5841 -49.1875 62.5841 -11727.3 -61.737 -37.0027 -51.6062 -14025.2 GPRESSURE: 1153800 584.562 56.6902 -139.144 198.476 214.861 -27.3483 71.3268 -87.7176 -1687.85 PRESSAVG: 1153800 710.898 136.395 54.8929 136.395 566.933 -33.1149 57.8906 -31.5151 -1265.21 GPRESSAVG: 1153800 706.658 142.61 41.6295 132.73 565.25 -24.9624 69.0585 -32.3957 -1270.15 ENERGY: 1153800 6455.9721 12120.0109 5062.5910 260.3122 -113277.0035 1158.1666 1.6653 0.0000 35459.2551 -52759.0302 310.6719 -88218.2853 -52572.3928 310.2885 -12447.2097 -296.1410 455857.5532 4.2086 0.5859 SMD 1153900 -11.6613 -12.3121 1.22076 0 0 -512.878 PRESSURE: 1153900 -11495.8 295.362 95.4367 295.362 -11803.7 -332.574 113.697 -336.186 -13713.8 GPRESSURE: 1153900 789.409 58.9583 223.406 236.051 208.347 -344.963 231.34 -362.345 -1579.9 PRESSAVG: 1153900 756.145 65.4287 -3.72924 65.4287 550.004 -56.8619 8.75488 -53.7821 -1275.1 GPRESSAVG: 1153900 744.766 55.3962 5.81291 66.4479 551.713 -56.1223 -2.2477 -40.3522 -1264.69 ENERGY: 1153900 6427.1742 12478.5447 5042.3422 235.5624 -113447.9739 1250.9304 1.2980 0.0000 35234.0860 -52778.0359 308.6991 -88012.1219 -52588.8030 310.4736 -12337.7764 -194.0496 456188.1844 10.3498 10.5954 SMD 1154000 -11.8689 -12.099 1.22718 0 0 -513.392 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1154000 -11318.4 180.66 172.683 180.66 -11922.7 -427.076 178.395 -425.781 -12971.3 GPRESSURE: 1154000 851.714 -1.2066 233.76 77.0998 371.807 -509.953 94.9192 -276.654 -1010.6 PRESSAVG: 1154000 675.771 22.2351 167.668 22.2351 554.794 -7.32731 182.352 -6.81219 -1179.83 GPRESSAVG: 1154000 680.67 25.9018 158.79 18.1267 556.625 2.85359 189.165 -8.68565 -1185.41 TIMING: 1154000 CPU: 26826.3, 0.0233776/step Wall: 26826.3, 0.0233776/step, 31.4688 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1154000 6431.7114 12347.3375 5024.7099 249.2768 -113526.7003 1366.9606 2.8584 0.0000 35238.3453 -52865.5005 308.7365 -88103.8458 -52680.3194 310.3513 -12070.7681 70.9721 454827.7551 16.9124 17.2959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1154000 WRITING COORDINATES TO DCD FILE AT STEP 1154000 WRITING COORDINATES TO RESTART FILE AT STEP 1154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1154000 FINISHED WRITING RESTART VELOCITIES SMD 1154100 -11.6353 -12.1917 1.00252 0 0 -497.853 PRESSURE: 1154100 -11319.3 630.133 -269.526 630.133 -12310.6 -313.946 -258.741 -307.213 -13504.4 GPRESSURE: 1154100 945.752 397.682 -79.5364 431.227 344.245 -174.578 -81.0142 -305.25 -1192.01 PRESSAVG: 1154100 664.427 124.027 117.625 124.027 517.302 -88.7816 124.552 -80.8962 -1195.3 GPRESSAVG: 1154100 663.265 135.553 110.478 124.564 519.246 -98.296 121.446 -84.4138 -1193.36 ENERGY: 1154100 6486.4569 12204.4874 5035.6593 283.4633 -113439.9105 1292.0256 4.1526 0.0000 35263.5292 -52870.1363 308.9571 -88133.6654 -52694.7236 309.9726 -12378.1071 32.6628 454977.9976 -4.5221 -3.6161 SMD 1154200 -12.0451 -12.2182 0.884181 0 0 -489.701 PRESSURE: 1154200 -11372.2 -75.7855 221.39 -75.7855 -11826.2 -230.78 231.273 -222.785 -13464.3 GPRESSURE: 1154200 1198.87 -68.5429 315.243 -158.777 721.026 -229.423 109.135 -126.512 -1096.8 PRESSAVG: 1154200 669.154 97.453 92.0303 97.453 542.506 -55.9626 101.445 -50.5159 -1247.48 GPRESSAVG: 1154200 667.72 90.1596 98.7459 111.195 539.091 -63.7551 94.3401 -50.8208 -1250.05 ENERGY: 1154200 6476.1976 12219.1487 5030.9705 256.5288 -113426.1315 1359.0457 2.8846 0.0000 35181.8528 -52899.5029 308.2415 -88081.3556 -52715.7816 310.3105 -12220.8885 274.3641 455483.4895 -11.9397 -14.4124 SMD 1154300 -11.7793 -11.8712 0.738166 0 0 -479.625 PRESSURE: 1154300 -11716.1 156.242 15.2936 156.242 -11512.9 134.945 21.6609 140.512 -13690.9 GPRESSURE: 1154300 674.892 159.539 60.3373 120.951 519.284 124.942 14.5527 -20.0764 -1340.17 PRESSAVG: 1154300 812.717 111.449 160.143 111.449 423.372 -20.2658 169.508 -12.6875 -1269.14 GPRESSAVG: 1154300 813.197 122.553 160.396 102.798 415.742 -12.4961 178.317 -8.61959 -1268.07 ENERGY: 1154300 6455.5313 12208.6493 5055.0683 241.5102 -113956.6591 1616.3316 1.8260 0.0000 35489.2540 -52888.4884 310.9348 -88377.7424 -52692.3321 309.7901 -12306.6395 -48.6648 456074.0042 -11.0171 -13.0433 SMD 1154400 -11.6237 -11.6997 0.437472 0 0 -458.803 PRESSURE: 1154400 -11414.2 -122.406 168.569 -122.406 -11459.2 -207.998 168.857 -202.531 -13201.5 GPRESSURE: 1154400 561.986 17.1328 -99.5471 18.5036 504.381 -32.1477 21.2837 -116.756 -1197.67 PRESSAVG: 1154400 676.86 22.949 142.13 22.949 535.581 -61.3585 145.338 -53.208 -1185.13 GPRESSAVG: 1154400 684.387 22.5199 143.196 21.052 533.942 -57.1653 139.368 -64.292 -1188.93 ENERGY: 1154400 6454.1308 12180.5456 5044.0484 249.6656 -113533.2974 1325.4734 1.7837 0.0000 35440.7117 -52836.9382 310.5095 -88277.6499 -52645.5468 310.4748 -12024.9287 -43.7659 456155.4235 9.1030 9.7990 SMD 1154500 -11.5169 -12.2725 0.93929 0 0 -493.738 PRESSURE: 1154500 -11527.4 38.8225 586.618 38.8225 -12082.9 -270.867 590.411 -264.062 -13569.7 GPRESSURE: 1154500 400.803 12.329 405.631 178.206 227.116 -142.417 357.397 -58.292 -1533.45 PRESSAVG: 1154500 795.661 -6.0526 220.311 -6.0526 406.463 -83.1879 219.762 -78.8201 -1177.72 GPRESSAVG: 1154500 790.603 -18.7526 214.495 0.0918318 413.391 -79.5724 209.5 -82.3232 -1171.34 ENERGY: 1154500 6447.3027 12331.2547 5003.7729 275.9362 -113599.2067 1372.0011 2.0612 0.0000 35307.3098 -52859.5681 309.3407 -88166.8779 -52671.0912 309.8721 -12393.3505 -301.8440 455828.5300 8.1334 10.8837 SMD 1154600 -12.0186 -11.7192 0.357795 0 0 -453.406 PRESSURE: 1154600 -11230.5 183.888 204.107 183.888 -11450 303.395 192.184 318.193 -13527.9 GPRESSURE: 1154600 822.515 270.247 101.274 78.5488 552.522 320.724 162.086 154.421 -1508.22 PRESSAVG: 1154600 792.155 108.004 132.535 108.004 535.837 -8.80437 122.888 6.19089 -1296.55 GPRESSAVG: 1154600 796.433 110.356 138.97 110.558 540.103 -12.1448 135.725 13.6791 -1294.77 ENERGY: 1154600 6414.2551 12258.1360 5100.9058 254.1975 -113493.4526 1314.6070 1.6228 0.0000 35287.9690 -52861.7594 309.1712 -88149.7284 -52673.9613 309.9240 -12069.4713 -44.3929 455914.1682 10.4822 13.9204 SMD 1154700 -12.0087 -11.8178 0.542367 0 0 -466.299 PRESSURE: 1154700 -11588.2 263.413 528.742 263.413 -12082.3 -11.9418 517.109 -5.86539 -13092.6 GPRESSURE: 1154700 711.944 221.117 163.076 278.501 420.301 -123.423 205.31 21.4394 -900.321 PRESSAVG: 1154700 744.899 194.107 81.2125 194.107 437.586 41.248 68.2657 52.4128 -1221.24 GPRESSAVG: 1154700 752.416 189.217 70.7165 186.701 436.246 37.0651 66.1469 50.0988 -1219.61 ENERGY: 1154700 6449.1097 12244.0590 5095.7896 262.6520 -113628.2239 1387.1164 1.0821 0.0000 35253.5149 -52934.9001 308.8694 -88188.4151 -52742.2544 309.3539 -12254.3524 77.3080 455667.4714 -12.9191 -10.3160 SMD 1154800 -11.4494 -12.233 0.769915 0 0 -482.178 PRESSURE: 1154800 -11674.8 -213.164 217.619 -213.164 -12199.4 135.817 216.653 134.631 -13605.6 GPRESSURE: 1154800 739.616 -40.8402 159.657 -77.2671 455.966 28.5112 -109.19 116.101 -1269.07 PRESSAVG: 1154800 689.124 49.2734 6.02402 49.2734 505.837 -11.7218 1.21753 -10.1215 -1090.04 GPRESSAVG: 1154800 679.29 50.2371 22.4758 50.1116 510.554 -3.24036 -1.37482 -11.0257 -1091.53 ENERGY: 1154800 6417.3394 12265.3916 5096.1978 243.4015 -113581.4517 1351.8968 1.9567 0.0000 35280.2253 -52925.0427 309.1034 -88205.2680 -52733.2066 308.9832 -12493.2889 -24.4960 455886.5873 34.9746 32.7723 SMD 1154900 -11.9971 -12.2239 1.04519 0 0 -501.374 PRESSURE: 1154900 -11510 456.176 276.336 456.176 -11507.9 325.626 268.147 337.236 -13179.8 GPRESSURE: 1154900 862.382 284.076 194.101 387.378 891.521 239.123 97.0555 212.415 -836.961 PRESSAVG: 1154900 694.035 57.7699 122.486 57.7699 421.126 73.8201 116.79 79.5552 -1079.31 GPRESSAVG: 1154900 699.374 57.1249 110.118 53.924 415.256 65.0351 125.203 82.741 -1078.44 ENERGY: 1154900 6490.1056 12261.4166 5025.3639 255.0787 -113766.1938 1479.6037 1.2268 0.0000 35269.8623 -52983.5362 309.0126 -88253.3985 -52812.0263 309.5473 -12065.8849 305.6470 455319.3424 11.9485 12.0629 SMD 1155000 -11.8583 -12.4201 1.02888 0 0 -500.31 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1155000 -11694.5 4.99286 296.138 4.99286 -12105.1 413.426 280.517 419.009 -13324.8 GPRESSURE: 1155000 479.809 -20.5908 137.944 -25.3046 311.269 255.204 239.943 301.249 -1272.04 PRESSAVG: 1155000 749.127 103.039 13.3289 103.039 387.915 55.3294 0.739242 64.8301 -1090.48 GPRESSAVG: 1155000 743.379 105.466 25.305 103.178 388.799 57.0848 0.187616 66.1 -1104.66 TIMING: 1155000 CPU: 26849.7, 0.0233979/step Wall: 26849.7, 0.0233979/step, 31.4896 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1155000 6408.7869 12277.0139 5069.9768 249.6106 -113609.9345 1270.4725 2.5085 0.0000 35364.2448 -52967.3205 309.8395 -88331.5653 -52778.2339 309.9375 -12374.7984 -160.3197 455772.8228 15.5208 9.1729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1155000 WRITING COORDINATES TO DCD FILE AT STEP 1155000 WRITING COORDINATES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART VELOCITIES SMD 1155100 -12.0985 -12.3242 1.18102 0 0 -510.95 PRESSURE: 1155100 -11857.8 -127.854 149.157 -127.854 -11992.7 -24.4707 141.189 -16.5196 -13442.6 GPRESSURE: 1155100 352.343 -160.973 204.163 -208.71 248.868 95.3599 57.1335 -48.9479 -1197.65 PRESSAVG: 1155100 714.191 53.7875 80.0719 53.7875 422.525 50.2352 66.7737 54.0274 -1190.86 GPRESSAVG: 1155100 710.507 49.5172 71.9736 66.7136 417.921 49.5746 70.7606 37.2681 -1181.08 ENERGY: 1155100 6373.5691 12255.8509 5095.6315 242.8271 -113406.5673 1189.2124 1.8750 0.0000 35247.9023 -52999.6990 308.8202 -88247.6013 -52810.5109 309.5244 -12431.0575 -198.8138 456711.6601 -18.0471 -17.5505 SMD 1155200 -11.7469 -12.4839 1.24242 0 0 -515.286 PRESSURE: 1155200 -11358 335.061 273.517 335.061 -11784.7 240.419 281.734 243.388 -13141 GPRESSURE: 1155200 902.817 80.8383 365.608 237.624 566.513 158.002 360.043 133.37 -1166.85 PRESSAVG: 1155200 700.049 -24.2943 93.7645 -24.2943 382.65 122.107 95.5875 130.614 -1122.42 GPRESSAVG: 1155200 703.292 -22.7356 96.4958 -34.8827 388.616 121.946 90.3992 146.368 -1123.91 ENERGY: 1155200 6437.8696 12287.5616 5001.2252 222.2004 -113717.7112 1488.0602 2.1924 0.0000 35285.2390 -52993.3628 309.1473 -88278.6018 -52806.1105 309.6953 -12094.5629 100.8264 456272.2535 -13.2404 -10.6684 SMD 1155300 -12.1829 -12.4047 1.46013 0 0 -530.481 PRESSURE: 1155300 -11120.6 345.715 -161.767 345.715 -11934.4 156.088 -163.07 166.299 -12815.8 GPRESSURE: 1155300 1127.56 313.556 -92.3181 286.642 628.301 31.2829 -118.725 -13.4402 -773.32 PRESSAVG: 1155300 811.335 81.1407 127.66 81.1407 382.456 103.468 126.334 117.405 -1159.39 GPRESSAVG: 1155300 808.038 85.7563 128.218 86.5174 389.118 111.195 128.864 105.446 -1159.32 ENERGY: 1155300 6349.0430 12218.6452 5039.6081 251.0592 -113835.7348 1455.0989 3.0019 0.0000 35496.2450 -53023.0335 310.9960 -88519.2785 -52841.2688 309.8376 -11956.9453 327.5144 454981.6561 11.4681 12.6124 SMD 1155400 -12.1551 -12.4993 1.12535 0 0 -507.29 PRESSURE: 1155400 -11741.6 530.102 -18.3298 530.102 -11524.4 409.743 -16.4589 412.364 -13087.8 GPRESSURE: 1155400 713.183 287.401 -209.07 315.352 1085.77 181.537 -125.545 217.263 -902.084 PRESSAVG: 1155400 675.542 67.9339 81.8987 67.9339 359.248 238.337 83.8884 240.134 -1104.87 GPRESSAVG: 1155400 685.206 70.9243 75.9887 69.0103 342.497 224.91 78.8054 244.677 -1104.76 ENERGY: 1155400 6366.7557 12344.2672 5038.5973 270.0273 -113494.1688 1240.1969 4.0244 0.0000 35225.2502 -53005.0498 308.6217 -88230.2999 -52817.4921 309.8246 -12117.9512 298.9564 455633.1201 -23.3598 -25.6860 SMD 1155500 -12.2512 -12.2598 1.47524 0 0 -531.67 PRESSURE: 1155500 -11329.7 -33.6675 -255.609 -33.6675 -11934.4 -4.23243 -254.523 -0.0878736 -13086.1 GPRESSURE: 1155500 594.73 37.072 -414.858 -62.4803 343.669 -38.6235 -118.731 98.6116 -1113.18 PRESSAVG: 1155500 743.986 50.6077 6.24566 50.6077 452.459 95.0539 9.16757 98.1641 -1102.27 GPRESSAVG: 1155500 735.162 44.692 13.8296 47.3969 450.357 105.348 1.68155 102.109 -1103.42 ENERGY: 1155500 6376.5757 12389.9794 5068.4288 237.3837 -113739.8263 1329.2714 2.3620 0.0000 35216.2285 -53119.5968 308.5427 -88335.8253 -52935.9792 309.6594 -12116.7317 -58.2610 455496.7334 31.3912 27.3676 SMD 1155600 -12.1573 -12.1848 1.25425 0 0 -516.386 PRESSURE: 1155600 -11394.5 -54.8714 112.116 -54.8714 -11433 109.092 104.582 104.726 -13411.8 GPRESSURE: 1155600 976.379 78.6325 -50.1559 8.30579 591.367 -67.6182 18.3488 0.737247 -1310.2 PRESSAVG: 1155600 673.187 75.5565 16.5238 75.5565 505.203 182.384 14.2979 180.606 -1171.33 GPRESSAVG: 1155600 676.708 68.7831 12.859 82.4021 509.976 178.938 23.8163 189.861 -1166.39 ENERGY: 1155600 6347.9535 12169.5455 5121.4968 246.0400 -113563.6063 1258.7616 3.0027 0.0000 35377.6852 -53039.1210 309.9573 -88416.8062 -52852.1228 309.5504 -12079.7467 85.8475 455299.7807 2.3545 6.7659 SMD 1155700 -12.2728 -12.4272 1.45355 0 0 -530.302 PRESSURE: 1155700 -11380.1 -50.5608 -26.0129 -50.5608 -11242.5 184.483 -37.2203 173.568 -13279.9 GPRESSURE: 1155700 872.735 81.6383 64.473 -36.3994 785.401 236.912 -259.202 175.816 -1111.33 PRESSAVG: 1155700 563.4 134.785 -2.07403 134.785 500.159 172.389 -10.0416 160.975 -1054.21 GPRESSAVG: 1155700 566.68 152.655 5.98125 129.727 501.162 169.543 -10.1157 148.15 -1060.71 ENERGY: 1155700 6343.9974 12198.9937 5052.6340 233.8061 -113500.6555 1295.3811 3.2941 0.0000 35261.5728 -53110.9762 308.9400 -88372.5490 -52922.6921 309.1207 -11967.4825 182.2694 455691.6334 3.1179 2.3760 SMD 1155800 -12.0999 -12.496 1.13701 0 0 -508.378 PRESSURE: 1155800 -11576.2 327.166 -13.2295 327.166 -11747 347.79 -19.7339 347.78 -13205.9 GPRESSURE: 1155800 560.155 259.561 43.0089 386.064 544.59 340.706 98.4876 228.485 -1280.92 PRESSAVG: 1155800 713.401 101.972 69.5494 101.972 497.056 206.108 61.9113 198.796 -1319.5 GPRESSAVG: 1155800 711.418 86.1996 66.3253 94.5123 493.468 211.217 67.6873 199.19 -1313.25 ENERGY: 1155800 6368.6089 12260.0805 5062.1348 248.1794 -113338.5035 1188.7209 2.8560 0.0000 35126.8927 -53081.0304 307.7600 -88207.9232 -52894.7024 308.2495 -12176.3764 -58.7247 456740.2604 -36.3490 -36.1204 SMD 1155900 -12.3725 -12.3634 1.2087 0 0 -513.429 PRESSURE: 1155900 -11688.3 138.668 308.164 138.668 -11347.1 51.5014 305.577 52.3061 -13158.9 GPRESSURE: 1155900 622.459 -3.17079 160.521 -97.9705 1009.05 83.6244 196.476 28.1757 -1111.44 PRESSAVG: 1155900 665.279 39.1628 55.5051 39.1628 525.447 101.991 51.2799 103.499 -1217.89 GPRESSAVG: 1155900 671.619 40.3496 54.3105 47.7646 535.467 101.481 53.629 110.274 -1227.2 ENERGY: 1155900 6464.2676 12215.1518 5047.2177 267.3366 -113498.3448 1355.9654 2.9083 0.0000 34919.1582 -53226.3392 305.9399 -88145.4974 -53048.0053 308.6574 -12064.7931 173.3568 455042.8954 -9.0561 -6.7054 SMD 1156000 -12.2973 -12.0119 1.05655 0 0 -502.927 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1156000 -11425.8 171.741 171.411 171.741 -11958.3 87.5682 165.695 89.9921 -13484.8 GPRESSURE: 1156000 910.259 171.101 130.106 44.7392 475.93 113.409 58.5593 -37.5257 -1377.87 PRESSAVG: 1156000 700.83 59.1316 192.602 59.1316 506.176 74.4957 191.02 73.6879 -1309.69 GPRESSAVG: 1156000 700.17 65.517 187.016 56.8146 505.845 64.8102 185.27 66.8827 -1302.97 TIMING: 1156000 CPU: 26872.9, 0.0232351/step Wall: 26872.9, 0.0232351/step, 31.2641 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1156000 6377.6562 12264.2884 5022.6935 250.9479 -113543.9810 1191.0793 3.5912 0.0000 35244.8446 -53188.8801 308.7934 -88433.7247 -52998.7695 308.3246 -12289.6407 2.7727 455620.5764 -34.2270 -32.3175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1156000 WRITING COORDINATES TO DCD FILE AT STEP 1156000 WRITING COORDINATES TO RESTART FILE AT STEP 1156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1156000 FINISHED WRITING RESTART VELOCITIES SMD 1156100 -12.29 -12.3482 1.11534 0 0 -507.081 PRESSURE: 1156100 -11675.4 225.407 174.697 225.407 -12281.5 48.8847 169.982 49.7465 -13064.5 GPRESSURE: 1156100 774.65 72.3559 165.58 233.277 359.1 7.89168 225.173 7.21658 -1028.52 PRESSAVG: 1156100 769.796 -5.77389 69.5128 -5.77389 426.237 90.3964 64.7606 90.7763 -1258.19 GPRESSAVG: 1156100 760.478 -16.8909 74.2689 4.80541 426.472 102.521 63.5218 81.1391 -1251.14 ENERGY: 1156100 6460.1216 12177.9327 5004.8280 245.7410 -113535.7084 1193.2004 3.5456 0.0000 35350.2220 -53100.1171 309.7167 -88450.3391 -52920.8539 309.1131 -12340.4514 35.0783 455359.1466 -20.7205 -21.3976 SMD 1156200 -12.2116 -12.0308 0.68624 0 0 -477.337 PRESSURE: 1156200 -11860.4 63.207 160.748 63.207 -11872 377.262 159.677 380.346 -13123.5 GPRESSURE: 1156200 856.208 -37.2 133.879 187.565 768.247 203.029 142.601 372.826 -831.632 PRESSAVG: 1156200 734.285 -22.0658 68.4295 -22.0658 478.008 153.815 64.9497 159.064 -1132.55 GPRESSAVG: 1156200 739.357 -17.0722 58.7622 -30.4062 469.999 150.23 74.7801 167.767 -1138.31 ENERGY: 1156200 6437.0875 12195.0694 4970.2936 239.4227 -113640.2412 1548.0296 2.7222 0.0000 35122.7246 -53124.8916 307.7235 -88247.6162 -52943.7592 308.9604 -12285.2974 264.2742 455477.6676 26.5798 23.6822 LDB: ============= START OF LOAD BALANCING ============== 26922 LDB: ============== END OF LOAD BALANCING =============== 26922 SMD 1156300 -12.1265 -12.1396 1.21343 0 0 -514.035 PRESSURE: 1156300 -11435.5 168.321 694.075 168.321 -11089.3 -247.538 680.48 -242.942 -13161.2 GPRESSURE: 1156300 1031.52 69.954 388.643 155.786 1049.2 -100.465 150.876 -133.587 -806.498 PRESSAVG: 1156300 585.751 -4.03299 140.546 -4.03299 524.578 -61.9686 133.861 -55.9523 -1226.05 GPRESSAVG: 1156300 580.39 5.41052 140.714 -18.4002 523.626 -55.0237 123.911 -51.6401 -1229.13 ENERGY: 1156300 6348.8199 12275.9375 5021.8439 254.5315 -113805.2308 1474.6578 3.2040 0.0000 35195.7419 -53230.4942 308.3632 -88426.2361 -53045.9029 309.1743 -11895.3452 424.7408 454012.1057 -38.5745 -41.7039 LDB: ============= START OF LOAD BALANCING ============== 26924.4 LDB: TIME 26924.4 LOAD: AVG 1.55206 MAX 1.61781 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27137 LDB: TIME 26924.4 LOAD: AVG 1.55206 MAX 1.61781 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27137 LDB: ============== END OF LOAD BALANCING =============== 26924.4 SMD 1156400 -12.2376 -12.2688 1.42511 0 0 -528.813 PRESSURE: 1156400 -11382 196.64 423.751 196.64 -11786.7 -297.964 415.947 -286.235 -13370.9 GPRESSURE: 1156400 801.766 109.259 28.0371 -11.6044 352.062 -321.111 97.9688 -201.825 -1533.99 PRESSAVG: 1156400 676.045 10.034 170.782 10.034 508.961 37.2029 158.841 43.4483 -1129.8 GPRESSAVG: 1156400 675.499 -1.79201 174.364 21.7819 504.113 38.274 151.112 37.6427 -1133.74 ENERGY: 1156400 6393.3885 12203.2418 5022.8098 257.6271 -113158.6176 999.9180 2.5779 0.0000 35023.1754 -53255.8790 306.8513 -88279.0544 -53068.1892 308.5424 -12179.8552 -126.7213 455031.4110 18.4032 15.2894 SMD 1156500 -12.4026 -12.3575 0.879866 0 0 -490.999 PRESSURE: 1156500 -11969.9 -96.8296 731.592 -96.8296 -11753.2 235.055 705.854 247.577 -13816.9 GPRESSURE: 1156500 286.233 104.221 416.348 -281.22 517.258 227.597 246.841 329.789 -1673.1 PRESSAVG: 1156500 739.911 38.6613 104.171 38.6613 563.227 109.111 83.3567 125.553 -1305.61 GPRESSAVG: 1156500 736.466 43.632 103.444 42.5974 568.999 100.958 89.7147 127.103 -1306.27 ENERGY: 1156500 6417.6423 12180.0805 4975.6031 245.8103 -113486.5026 1128.3391 3.0824 0.0000 35352.7419 -53183.2030 309.7387 -88535.9450 -52996.9877 308.3692 -12513.3165 -289.8693 454204.4619 -0.8254 -0.2669 SMD 1156600 -11.5825 -12.3035 1.1052 0 0 -506.724 PRESSURE: 1156600 -10831.2 93.1883 603.095 93.1883 -11841.4 -219.467 587.151 -216.385 -12897.6 GPRESSURE: 1156600 1228.8 33.4937 143.136 -51.2502 582.016 -23.6284 136.866 -34.1464 -851.202 PRESSAVG: 1156600 663.379 36.2903 195.933 36.2903 576.738 117.597 172.704 127.877 -1275.79 GPRESSAVG: 1156600 676.588 31.6259 198.324 36.7034 580.163 119.577 181.361 134.031 -1270.35 ENERGY: 1156600 6368.3707 12186.8541 5066.2675 241.9922 -113644.9806 1317.4305 2.8985 0.0000 35245.4173 -53215.7496 308.7984 -88461.1669 -53033.1468 308.5905 -11856.7556 319.8718 453568.9148 -11.8896 -4.5321 SMD 1156700 -12.1063 -12.2258 0.913704 0 0 -493.489 PRESSURE: 1156700 -11585.2 198.259 32.8592 198.259 -12179.5 119.759 28.7418 117.909 -13189.2 GPRESSURE: 1156700 531.77 -44.5981 41.585 297.347 276.6 -62.6838 -42.6215 127.461 -1202.19 PRESSAVG: 1156700 703.765 18.8006 143.321 18.8006 584.794 71.2713 131.281 72.4748 -1248.28 GPRESSAVG: 1156700 697.881 30.856 153.174 18.3733 578.874 73.9895 122.874 60.3817 -1249.8 ENERGY: 1156700 6279.5611 12285.1089 5052.0372 247.5069 -113666.3586 1163.5829 2.4533 0.0000 35349.0172 -53287.0910 309.7061 -88636.1082 -53096.6184 309.1007 -12317.9765 -131.2732 454810.0569 13.4262 8.9846 SMD 1156800 -11.3669 -12.054 1.23188 0 0 -515.665 PRESSURE: 1156800 -11440.8 196.414 481.928 196.414 -11356.9 272.829 477.086 264.915 -12901.7 GPRESSURE: 1156800 722.981 89.1206 356.579 83.4401 902.313 73.0852 223.097 0.948834 -827.683 PRESSAVG: 1156800 584.864 15.6366 225.425 15.6366 515.108 37.7728 216.644 38.1291 -1189.94 GPRESSAVG: 1156800 588.463 3.59185 216.629 15.9779 517.85 35.7244 219.297 48.798 -1193.54 ENERGY: 1156800 6313.8103 12226.3162 5036.8749 267.2102 -113548.4958 1324.1710 2.6417 0.0000 35150.2881 -53227.1834 307.9650 -88377.4715 -53044.3764 308.2640 -11899.8130 265.8703 454168.6895 -29.9902 -29.0755 SMD 1156900 -11.8783 -12.3802 0.652306 0 0 -475.466 PRESSURE: 1156900 -11401.3 -147.994 384.121 -147.994 -11377.9 263.39 378.575 258.974 -13008.6 GPRESSURE: 1156900 756.153 -158.151 97.3757 24.6851 509.422 193.722 -4.3374 222.722 -1080.81 PRESSAVG: 1156900 698.153 126.935 40.9056 126.935 540.269 130.996 36.0058 127.608 -1240.36 GPRESSAVG: 1156900 698.532 142.915 45.1316 118.636 546.082 127.85 34.33 116.424 -1234.37 ENERGY: 1156900 6319.7107 12202.1090 5027.3052 265.4986 -113427.7370 1203.1125 1.4342 0.0000 35208.4199 -53200.1468 308.4743 -88408.5667 -53014.3933 308.4118 -11929.2742 61.5869 455682.2071 -0.6473 3.4134 SMD 1157000 -11.8074 -12.3817 1.42758 0 0 -529.401 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1157000 -12251.2 470.755 119.303 470.755 -12219.8 -199.51 127.438 -207.246 -13755 GPRESSURE: 1157000 263.491 345.951 -131.464 306.642 104.049 -17.2704 -39.6218 -18.8321 -1717.26 PRESSAVG: 1157000 643.722 72.2736 181.454 72.2736 487.116 18.9516 182.651 14.5448 -1241.95 GPRESSAVG: 1157000 643.109 54.6715 181.985 78.244 476.901 26.367 183.608 18.5591 -1245.83 TIMING: 1157000 CPU: 26896.3, 0.0233576/step Wall: 26896.3, 0.0233576/step, 31.4225 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1157000 6389.3646 12176.1166 4993.7876 268.8620 -113583.6296 1258.8181 0.8221 0.0000 35327.8463 -53168.0123 309.5206 -88495.8586 -52985.3388 308.4497 -12742.0152 -449.9073 455166.2016 -37.0371 -41.9399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1157000 WRITING COORDINATES TO DCD FILE AT STEP 1157000 WRITING COORDINATES TO RESTART FILE AT STEP 1157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1157000 FINISHED WRITING RESTART VELOCITIES SMD 1157100 -11.7135 -12.32 1.32862 0 0 -522.595 PRESSURE: 1157100 -11610.3 382.853 -233.604 382.853 -12065 31.8164 -233.708 28.0057 -13695.2 GPRESSURE: 1157100 827.053 184.687 19.9661 305.819 326.272 67.1463 -99.952 -9.5247 -1446.7 PRESSAVG: 1157100 767.822 158.763 107.434 158.763 389.278 46.0575 110.15 45.7209 -1133.6 GPRESSAVG: 1157100 768.81 163.687 102.536 151.757 399.691 38.7286 120.229 57.4587 -1132.94 ENERGY: 1157100 6438.1616 12230.6100 4957.3441 244.9844 -113415.8336 1293.9066 0.6818 0.0000 35109.2652 -53140.8799 307.6055 -88250.1451 -52957.9514 308.7951 -12456.8310 -97.7931 455319.0783 7.8342 11.8544 SMD 1157200 -12.3641 -12.2981 1.11652 0 0 -507.928 PRESSURE: 1157200 -11500.4 444.398 -164.944 444.398 -12076.5 69.7534 -177.826 69.7332 -13577.8 GPRESSURE: 1157200 478.781 71.1889 149.539 127.138 165.995 -15.0274 -43.9274 -23.8759 -1753.72 PRESSAVG: 1157200 751.658 82.4005 161.768 82.4005 434.654 26.3995 154.837 28.1265 -1127.93 GPRESSAVG: 1157200 750.239 81.7229 163.552 84.7025 427.357 42.979 141.123 13.2084 -1126.02 ENERGY: 1157200 6371.9279 12268.1411 4994.9617 244.9151 -113045.3275 967.1263 2.2364 0.0000 35070.1936 -53125.8254 307.2632 -88196.0190 -52939.8210 308.4437 -12384.8997 -369.6470 455627.3984 19.4592 17.1909 SMD 1157300 -12.0078 -11.9584 1.27246 0 0 -518.832 PRESSURE: 1157300 -11557.4 207.366 16.6761 207.366 -12115.1 -45.6453 0.843649 -44.5198 -13249.1 GPRESSURE: 1157300 992.931 89.8801 211.528 -5.89403 451.305 -145.813 -12.7996 -7.16823 -1115.75 PRESSAVG: 1157300 649.699 51.3398 150.256 51.3398 394.927 54.4972 132.646 54.2519 -1155.46 GPRESSAVG: 1157300 649.931 56.4813 146.343 61.7428 397.214 30.4144 136.82 69.5608 -1163.96 ENERGY: 1157300 6374.4232 12315.6346 5054.9887 265.9713 -113729.8998 1457.0936 2.3922 0.0000 35101.3536 -53158.0425 307.5362 -88259.3961 -52977.4648 308.4463 -12307.1935 109.4953 454696.3921 -36.9460 -38.9387 SMD 1157400 -12.1296 -12.2407 0.95775 0 0 -497.035 PRESSURE: 1157400 -11804.7 -224.15 252.997 -224.15 -12125.5 88.1565 233.667 89.9997 -13559.5 GPRESSURE: 1157400 566.91 -122.637 118.083 -185.046 247.242 -60.5315 41.0177 143.757 -1331.81 PRESSAVG: 1157400 624.035 -9.63224 135.702 -9.63224 508.017 -11.2379 117.871 -8.51427 -1137.34 GPRESSAVG: 1157400 615.586 -11.6006 137.25 -20.5433 512.043 -2.4474 116.12 -11.4072 -1134.18 ENERGY: 1157400 6401.4406 12305.9313 5075.9366 253.1666 -113520.1763 1179.4282 3.0669 0.0000 35203.0310 -53098.1752 308.4271 -88301.2061 -52905.3233 309.6734 -12496.5474 -172.5541 455564.9504 -1.7616 -2.1831 SMD 1157500 -12.0631 -11.8058 1.19792 0 0 -513.792 PRESSURE: 1157500 -11472.6 -455.863 -99.8451 -455.863 -11500.1 27.8781 -116.537 30.5963 -12886.9 GPRESSURE: 1157500 753.218 -150.552 -16.4969 -155.442 513.424 -1.85095 29.9064 -79.0614 -1037.29 PRESSAVG: 1157500 697.483 -73.1417 22.4551 -73.1417 468.191 19.4345 3.6343 17.3922 -1197.55 GPRESSAVG: 1157500 698.977 -61.3343 32.0823 -66.1479 456.992 15.489 8.23379 5.2612 -1193.36 ENERGY: 1157500 6371.4697 12273.5202 5071.5809 262.7501 -113516.8990 1209.9302 2.1185 0.0000 35142.7039 -53182.8255 307.8985 -88325.5294 -52998.0785 308.5099 -11953.2061 76.4508 456331.9194 -10.6238 -12.4640 SMD 1157600 -11.7988 -12.1317 0.807365 0 0 -486.726 PRESSURE: 1157600 -11555.9 274.048 232.597 274.048 -11593.6 84.0791 207.906 83.9002 -13321.4 GPRESSURE: 1157600 472.481 224.963 186.71 304.373 507.08 29.7889 112.998 137.326 -1273.01 PRESSAVG: 1157600 778.444 -74.8775 69.9696 -74.8775 427.459 55.3875 52.0119 56.1254 -1241.55 GPRESSAVG: 1157600 785.083 -81.8918 61.227 -77.0698 433.953 54.9124 59.046 62.7699 -1247.83 ENERGY: 1157600 6448.9802 12187.8599 5104.2642 262.4752 -113688.7754 1177.7044 3.4673 0.0000 35266.2195 -53237.8047 308.9807 -88504.0242 -53051.5562 309.1467 -12156.9456 -97.8163 456325.0794 -11.8820 -9.5978 SMD 1157700 -11.6959 -11.9906 0.712813 0 0 -480.226 PRESSURE: 1157700 -11605.6 273.672 205.414 273.672 -11976.9 -30.7743 177.615 -32.6745 -13581.9 GPRESSURE: 1157700 448.463 279.268 25.5908 -2.09231 476.348 -318.464 220.88 -59.4561 -1319.64 PRESSAVG: 1157700 774.423 -28.6643 158.444 -28.6643 443.382 22.3805 133.379 23.4397 -1220.13 GPRESSAVG: 1157700 771.673 -36.0592 153.468 -30.9148 448.982 19.6594 126.515 28.4898 -1219.62 ENERGY: 1157700 6425.2603 12310.3508 5050.5485 252.5819 -113677.4933 1333.9756 3.6844 0.0000 35050.1180 -53250.9738 307.0873 -88301.0918 -53071.9796 308.2698 -12388.1262 -131.6095 456806.9793 -0.7734 0.3442 SMD 1157800 -11.8624 -12.0493 0.753829 0 0 -483.145 PRESSURE: 1157800 -10834.9 136.741 101.185 136.741 -11066.4 -62.8976 73.5764 -67.1703 -13162.9 GPRESSURE: 1157800 1042.5 162.478 112.254 90.0237 738.918 18.3228 118.168 -235.106 -1074.33 PRESSAVG: 1157800 763.449 -33.6641 90.3492 -33.6641 389.077 -143.947 61.7051 -151.735 -1185.21 GPRESSAVG: 1157800 770.343 -37.5781 99.2098 -31.885 380.683 -133.274 59.4226 -160.709 -1175.78 ENERGY: 1157800 6319.5972 12173.8417 5018.0913 237.9710 -113382.8108 1187.2539 4.8955 0.0000 35112.9457 -53328.2144 307.6378 -88441.1602 -53137.5787 307.8170 -11688.0594 235.6983 457001.8351 -10.8931 -8.2513 SMD 1157900 -11.9054 -12.0163 0.68665 0 0 -478.547 PRESSURE: 1157900 -11730.7 -96.8485 29.4562 -96.8485 -11598.8 42.6611 7.94897 22.4943 -13821.1 GPRESSURE: 1157900 504.618 -84.8702 -34.9516 -1.6601 371.505 32.2484 -8.71275 -86.3915 -1517.93 PRESSAVG: 1157900 806.396 22.835 68.2683 22.835 390.217 -26.8313 43.0229 -43.2704 -1195.19 GPRESSAVG: 1157900 807.352 27.4084 66.4798 25.0689 395.764 -24.3836 43.1196 -45.812 -1196.14 ENERGY: 1157900 6325.4645 12216.9873 4970.0010 240.6197 -113464.2701 1287.0251 4.4412 0.0000 35084.1225 -53335.6088 307.3853 -88419.7312 -53150.8714 307.8432 -12383.5442 -213.9339 456582.7486 0.4741 2.3241 SMD 1158000 -11.9999 -11.8949 1.06262 0 0 -504.739 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1158000 -11484 21.7064 8.04614 21.7064 -11986.2 262.26 -13.6516 242.043 -13695.1 GPRESSURE: 1158000 652.975 159.417 99.4846 4.9229 182.324 317.327 -127.434 185.384 -1544.46 PRESSAVG: 1158000 789.478 51.4693 27.9837 51.4693 449.822 6.72278 3.05299 -10.3649 -1198.37 GPRESSAVG: 1158000 785.33 49.6158 28.7947 52.7047 453.746 7.21894 -2.09277 -1.89158 -1202.52 TIMING: 1158000 CPU: 26919.7, 0.0233628/step Wall: 26919.7, 0.0233628/step, 31.423 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1158000 6446.9820 12347.6122 5109.1412 245.4418 -113543.7918 1116.6151 4.8125 0.0000 34973.4435 -53299.7434 306.4156 -88273.1870 -53122.1276 308.4956 -12388.4057 -236.3869 455483.1213 13.6418 12.1866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1158000 WRITING COORDINATES TO DCD FILE AT STEP 1158000 WRITING COORDINATES TO RESTART FILE AT STEP 1158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1158000 FINISHED WRITING RESTART VELOCITIES SMD 1158100 -11.8496 -11.9624 1.04387 0 0 -503.505 PRESSURE: 1158100 -11628.4 242.955 -209.726 242.955 -11777 -61.8292 -231.922 -76.3076 -13363.7 GPRESSURE: 1158100 718.565 71.8489 -190.66 96.9145 392.38 -52.7101 -382.223 -131.166 -1285.83 PRESSAVG: 1158100 769.247 133.758 70.3143 133.758 501.953 -14.8485 47.5775 -32.8043 -1276.55 GPRESSAVG: 1158100 769.855 130.577 74.9864 123.581 491.852 -23.8493 38.1197 -30.882 -1276.81 ENERGY: 1158100 6427.8537 12170.8101 5045.5347 243.2860 -113432.7081 1159.6357 4.2892 0.0000 35241.9233 -53139.3753 308.7678 -88381.2986 -52955.1265 309.0586 -12256.3735 -58.2939 455515.7675 -1.7819 -5.0341 SMD 1158200 -12.0743 -11.936 0.919913 0 0 -494.962 PRESSURE: 1158200 -11466.4 -125.057 166.098 -125.057 -11425.6 175.804 136.738 170.79 -12746.2 GPRESSURE: 1158200 735.964 -63.068 149.658 -289.596 841.858 50.6733 -91.581 168.751 -1008.84 PRESSAVG: 1158200 655.769 42.7311 38.8524 42.7311 467.075 -34.483 14.1033 -45.483 -1159.23 GPRESSAVG: 1158200 652.704 42.2 33.5928 38.7641 467.297 -39.3248 31.7918 -46.9719 -1160.35 ENERGY: 1158200 6412.6031 12190.0063 4942.8032 229.9633 -113815.9928 1607.4829 4.1405 0.0000 35373.8375 -53055.1559 309.9236 -88428.9934 -52870.0374 309.2393 -11879.3933 189.6595 454871.7918 -12.1295 -13.4512 SMD 1158300 -11.7956 -11.7111 0.971714 0 0 -498.631 PRESSURE: 1158300 -11122.5 302.361 8.95853 302.361 -11405.5 -40.5583 -23.863 -38.9668 -13143.7 GPRESSURE: 1158300 884.967 163.214 -116.617 180.936 867.04 -8.72074 -9.29516 3.7131 -977.863 PRESSAVG: 1158300 733.656 13.1321 57.7998 13.1321 468.63 -70.4481 29.4686 -75.6692 -1244.24 GPRESSAVG: 1158300 734.257 23.6082 54.9551 18.8691 480.872 -63.9129 19.6098 -76.8877 -1237.49 ENERGY: 1158300 6332.6344 12182.0010 4896.4639 249.8026 -113439.7133 1380.1322 3.2291 0.0000 35313.9468 -53081.5032 309.3988 -88395.4500 -52892.1146 309.0497 -11890.5575 258.0481 456235.6014 -13.9829 -7.4534 SMD 1158400 -12.0878 -12.0419 1.2523 0 0 -518.195 PRESSURE: 1158400 -11974.7 -133.784 -101.102 -133.784 -12039.4 -162.198 -117.782 -150.772 -13862.1 GPRESSURE: 1158400 451.801 -243.489 -29.772 -158.452 463.221 -304.288 -103.734 58.8615 -1620.13 PRESSAVG: 1158400 686.149 -9.28102 86.9233 -9.28102 507.599 -49.307 61.1837 -44.2083 -1210.33 GPRESSAVG: 1158400 693.109 -9.082 90.0369 3.51521 512.895 -51.1697 75.5513 -50.2102 -1215.02 ENERGY: 1158400 6401.6417 12247.2749 4999.1098 249.4911 -113428.2263 1347.7966 1.5299 0.0000 35138.5845 -53042.7978 307.8624 -88181.3823 -52859.8515 309.4245 -12625.4033 -235.0372 457336.1333 -5.5259 -3.0057 SMD 1158500 -12.2062 -11.4686 1.25398 0 0 -518.381 PRESSURE: 1158500 -11968.1 121.92 152.948 121.92 -12262.9 -233.227 138.876 -223.343 -13431 GPRESSURE: 1158500 461.352 -21.7284 116.488 -20.8549 -4.72544 10.4658 -75.1332 6.73905 -1318.11 PRESSAVG: 1158500 757.123 92.8175 143.834 92.8175 522.466 -168.917 129.941 -159.469 -1215.73 GPRESSAVG: 1158500 752.055 94.7233 142.112 79.5894 508.091 -157 111.326 -152.213 -1203.03 ENERGY: 1158500 6428.3855 12169.7869 5025.1252 261.0350 -113251.8120 1245.5853 1.2864 0.0000 35009.7085 -53110.8992 306.7333 -88120.6077 -52927.8793 308.5120 -12554.0307 -287.1610 457319.5902 21.2866 19.0401 SMD 1158600 -12.1503 -11.6398 1.10125 0 0 -507.84 PRESSURE: 1158600 -11872.7 264.866 11.6356 264.866 -12271.9 -64.9801 -7.75578 -55.047 -13457.7 GPRESSURE: 1158600 429.512 128.144 -149.121 290.798 52.8644 153.89 -34.4102 -75.445 -1375.2 PRESSAVG: 1158600 778.724 108.021 -15.8679 108.021 411.713 -110.353 -30.822 -99.1608 -1167.45 GPRESSAVG: 1158600 779.501 100.221 -17.502 115.576 412.174 -114.855 -20.0744 -84.6215 -1178.59 ENERGY: 1158600 6463.3757 12225.2657 4990.7006 261.6752 -113262.8971 1220.6588 1.0857 0.0000 34976.1729 -53123.9624 306.4395 -88100.1353 -52944.0249 308.7757 -12534.1083 -297.6084 457228.2414 7.6632 4.3609 SMD 1158700 -12.1945 -11.5117 1.17644 0 0 -513.133 PRESSURE: 1158700 -12097.8 -24.0729 36.0565 -24.0729 -11759.8 47.8433 22.991 58.9433 -13332.8 GPRESSURE: 1158700 549.485 146.99 59.3909 116.167 447.3 188.81 -13.4178 60.9356 -939.261 PRESSAVG: 1158700 685.996 124.317 -16.7199 124.317 483.066 -18.2185 -36.2231 -8.93878 -1141.2 GPRESSAVG: 1158700 679.852 117.906 -10.6898 121.939 488.966 -19.9549 -42.4309 -30.3104 -1138.95 ENERGY: 1158700 6400.9783 12265.1204 4975.3318 238.6086 -113539.2330 1354.7684 0.7135 0.0000 35225.5214 -53078.1907 308.6241 -88303.7121 -52898.2163 309.1842 -12396.7885 19.1745 456531.0606 9.2885 9.9574 SMD 1158800 -11.6048 -11.6184 1.6135 0 0 -543.569 PRESSURE: 1158800 -12025.6 -515.682 3.27192 -515.682 -11825.2 95.3036 -11.7127 105.37 -13161.8 GPRESSURE: 1158800 505.144 -422.924 -93.0835 -493.944 391.22 -90.2158 -45.0423 86.2655 -1023.12 PRESSAVG: 1158800 765.614 -45.2004 29.4285 -45.2004 432.97 50.1459 17.2302 57.8797 -1049.07 GPRESSAVG: 1158800 756.436 -37.5037 24.9577 -49.6795 425.886 41.8812 25.2516 58.4832 -1046.79 ENERGY: 1158800 6336.9642 12234.1754 4996.6052 219.7264 -113624.1341 1403.0133 1.7178 0.0000 35228.6693 -53203.2625 308.6517 -88431.9318 -53012.8035 308.9103 -12337.5275 -42.2513 456045.1318 49.8381 45.1771 SMD 1158900 -11.3881 -11.707 1.39795 0 0 -528.662 PRESSURE: 1158900 -11161.4 -253.778 123.002 -253.778 -11742.5 -396.262 107.544 -379.239 -13670.3 GPRESSURE: 1158900 802.234 -55.8722 164.125 -130.638 403.334 -256.193 31.221 -363.216 -1511.81 PRESSAVG: 1158900 761.649 -38.3016 -52.7145 -38.3016 531.599 -47.4858 -69.6052 -31.8814 -1230.9 GPRESSAVG: 1158900 764.573 -46.1066 -60.7665 -38.4879 522.214 -34.9939 -70.3871 -24.884 -1227.62 ENERGY: 1158900 6375.6226 12320.5725 4942.2995 242.7817 -113519.8934 1432.2974 1.8098 0.0000 34968.7956 -53235.7143 306.3748 -88204.5099 -53045.4287 307.7375 -12191.4299 -102.0821 456759.5351 20.7814 19.7211 SMD 1159000 -11.7219 -11.8433 1.21372 0 0 -515.931 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1159000 -11619.8 -128.802 -13.9951 -128.802 -11776.9 77.0244 -27.4586 107.34 -13598.9 GPRESSURE: 1159000 458.128 -81.5195 169.208 12.3364 174.082 158.578 22.1766 193.999 -1465.88 PRESSAVG: 1159000 709.379 -64.3265 -59.6412 -64.3265 515.205 72.154 -72.733 95.1096 -1273.71 GPRESSAVG: 1159000 721.517 -54.0479 -58.4191 -76.7117 519.834 64.0562 -78.6457 94.1128 -1282.18 TIMING: 1159000 CPU: 26943.2, 0.023547/step Wall: 26943.2, 0.023547/step, 31.6641 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1159000 6351.0215 12183.9564 4977.4009 251.3694 -113635.2505 1390.4591 2.2837 0.0000 35256.5343 -53222.2253 308.8958 -88478.7596 -53033.6213 308.2161 -12331.8540 -277.8894 457686.6660 -16.3746 -13.6106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1159000 WRITING COORDINATES TO DCD FILE AT STEP 1159000 WRITING COORDINATES TO RESTART FILE AT STEP 1159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1159000 FINISHED WRITING RESTART VELOCITIES SMD 1159100 -11.4404 -11.637 1.6321 0 0 -545.069 PRESSURE: 1159100 -11170.7 -28.7976 -7.96308 -28.7976 -11726 -308.183 -27.2218 -283.976 -13194.6 GPRESSURE: 1159100 965.692 -23.0967 -2.37284 59.2153 415.103 -425.139 99.4724 -166.046 -940.022 PRESSAVG: 1159100 795.839 11.6749 33.7661 11.6749 478.631 -58.3784 15.6927 -31.4231 -1297.4 GPRESSAVG: 1159100 795.975 -0.316032 43.2005 38.55 481.665 -60.2127 9.21357 -25.6888 -1286.14 ENERGY: 1159100 6382.9038 12205.5556 4983.5543 238.7864 -114041.0203 1686.5554 2.9712 0.0000 35261.4935 -53279.1999 308.9393 -88540.6934 -53097.7972 308.2591 -12030.4222 146.9244 455603.2596 -7.6442 -2.8336 SMD 1159200 -11.5711 -12.018 1.17914 0 0 -513.668 PRESSURE: 1159200 -11822.7 220.518 108.04 220.518 -11750.7 138.894 95.0972 158.905 -12390.3 GPRESSURE: 1159200 591.621 217.71 -90.6411 119.188 628.032 130.603 -112.234 53.5781 -504.188 PRESSAVG: 1159200 716.146 -5.11667 7.17547 -5.11667 504.262 -28.2495 -4.06566 -7.14569 -1207.34 GPRESSAVG: 1159200 714.732 13.007 0.42446 -20.063 508.188 -27.344 9.97133 -6.94217 -1216.95 ENERGY: 1159200 6417.3926 12142.4620 5013.2564 254.4729 -113561.7601 1463.3062 2.1870 0.0000 35006.4261 -53262.2569 306.7045 -88268.6830 -53081.9120 307.6920 -11987.9111 238.4881 456348.3520 4.3556 1.9908 SMD 1159300 -11.6518 -12.081 1.12638 0 0 -510.072 PRESSURE: 1159300 -11415.9 98.6218 -109.395 98.6218 -12114.9 16.6071 -130.589 29.8851 -12899.6 GPRESSURE: 1159300 773.385 -23.2233 -117.005 -71.654 332.665 -70.2551 -58.4369 -119.562 -1012.2 PRESSAVG: 1159300 662.699 -11.6875 -41.643 -11.6875 435.073 -0.688047 -58.9892 13.3102 -1193.04 GPRESSAVG: 1159300 665.873 -27.3245 -40.4602 -4.76837 436.315 4.47749 -62.1969 4.47088 -1189.52 ENERGY: 1159300 6366.6571 12219.7795 4990.5083 257.8819 -113374.8147 1245.6953 1.9040 0.0000 34981.2343 -53311.1542 306.4838 -88292.3885 -53129.6693 308.0534 -12143.4447 31.2836 456526.8712 -31.7561 -29.1112 SMD 1159400 -11.5186 -12.0016 1.12761 0 0 -510.226 PRESSURE: 1159400 -11396.8 168.537 18.2716 168.537 -12279.4 307.459 10.6812 323.922 -12953.7 GPRESSURE: 1159400 694.814 -143.993 39.8496 62.133 105.322 190.901 -37.1152 194.045 -1239.72 PRESSAVG: 1159400 761.663 31.2289 54.0545 31.2289 406.573 101.181 38.1425 118.144 -1072.89 GPRESSAVG: 1159400 752.027 43.0496 58.4693 21.6543 403.665 89.9919 26.4402 111.421 -1074.45 ENERGY: 1159400 6361.7763 12222.1618 5063.7613 232.1998 -113512.4940 1219.9977 1.3602 0.0000 34939.2074 -53472.0296 306.1156 -88411.2370 -53290.4052 307.9875 -12209.9859 -146.5286 456587.8855 31.7801 27.0801 SMD 1159500 -11.6448 -12.031 1.16856 0 0 -513.141 PRESSURE: 1159500 -11853.9 112.067 167.638 112.067 -11995.8 271.228 157.265 296.094 -13261.5 GPRESSURE: 1159500 367.696 -39.3004 -59.861 123.976 238.042 247.343 145.381 187.806 -1319.5 PRESSAVG: 1159500 722.258 36.0674 93.5896 36.0674 378.094 53.7797 84.6373 75.6117 -1102.01 GPRESSAVG: 1159500 724.311 38.4069 92.4368 54.6746 384.154 55.9843 82.2221 88.6198 -1107.35 ENERGY: 1159500 6316.1517 12175.2320 4994.6583 250.0445 -113674.5611 1306.8800 1.8758 0.0000 35106.4414 -53523.2774 307.5808 -88629.7188 -53336.7906 306.8030 -12370.4228 -237.9200 456922.8859 -0.5543 0.3707 SMD 1159600 -11.9089 -12.3273 1.20997 0 0 -516.088 PRESSURE: 1159600 -11196.7 -196.829 84.0079 -196.829 -11744.3 65.0826 66.4846 78.0313 -13007.3 GPRESSURE: 1159600 1105.16 -144.408 134.425 16.0762 601.189 -30.4962 172.277 21.4734 -898.916 PRESSAVG: 1159600 707.949 22.3894 0.430246 22.3894 256.532 70.9925 -13.0373 91.3888 -1030.55 GPRESSAVG: 1159600 711.365 19.2824 7.26084 18.4364 259.802 80.2661 0.260146 83.3221 -1027.38 ENERGY: 1159600 6325.0741 12335.5906 5048.1084 257.9210 -113701.5014 1381.0978 3.3687 0.0000 34953.8623 -53396.4786 306.2440 -88350.3409 -53210.2654 307.0141 -11982.7657 269.1458 455741.7054 -22.0218 -18.7379 SMD 1159700 -11.8205 -12.2764 1.24006 0 0 -518.248 PRESSURE: 1159700 -11525.9 -173.108 310.982 -173.108 -12417.2 152.788 301.571 152.836 -13413.7 GPRESSURE: 1159700 624.07 49.2024 131.35 73.4665 305.08 -46.6367 117.978 150.6 -1295.79 PRESSAVG: 1159700 794.311 45.1722 117.163 45.1722 284.46 57.7131 105.071 62.0432 -1181.7 GPRESSAVG: 1159700 785.172 34.9047 108.279 43.171 285.479 51.5332 98.0825 66.7174 -1178.04 ENERGY: 1159700 6336.1936 12164.5600 4990.1202 273.3577 -113636.1210 1293.9101 1.5143 0.0000 35110.0942 -53466.3708 307.6128 -88576.4650 -53282.9541 307.4008 -12452.2393 -122.2135 456686.3742 -34.3101 -35.7963 SMD 1159800 -11.995 -12.3986 1.17699 0 0 -513.935 PRESSURE: 1159800 -11795.3 35.9138 -171.825 35.9138 -11928.2 179.921 -188.064 178.506 -13129.7 GPRESSURE: 1159800 526.666 93.0466 -105.36 197.829 364.937 70.2149 -132.795 177.955 -958.82 PRESSAVG: 1159800 787.442 103.83 40.0495 103.83 353.78 34.5015 26.9853 34.1611 -1093.94 GPRESSAVG: 1159800 791.417 111.304 35.8083 94.1214 350.932 47.1009 36.9815 42.1707 -1096.94 ENERGY: 1159800 6349.5219 12282.2886 4995.8324 242.1774 -113821.3666 1421.8087 1.4424 0.0000 35015.3781 -53512.9171 306.7830 -88528.2952 -53325.8471 307.1564 -12284.3828 -22.4057 457099.4649 15.7614 15.1377 SMD 1159900 -11.7586 -12.1163 1.22728 0 0 -517.499 PRESSURE: 1159900 -11230.5 250.767 -361.517 250.767 -11367.9 73.4454 -384.668 75.5877 -12888.5 GPRESSURE: 1159900 930.337 52.6733 -355.925 200.524 868.473 -99.6147 -298.985 75.8914 -1186.5 PRESSAVG: 1159900 610.512 51.2091 -17.1794 51.2091 489.21 102.144 -36.4842 104.973 -1117.64 GPRESSAVG: 1159900 613.634 43.1356 -3.86742 58.7378 483.733 99.319 -40.8305 100.112 -1119.3 ENERGY: 1159900 6232.1531 12238.9245 5033.0633 247.1353 -113516.5585 1255.5433 2.7081 0.0000 34906.1176 -53600.9133 305.8257 -88507.0309 -53418.5210 307.1203 -11828.9576 204.1040 456607.8070 -5.9731 -7.3099 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1160000 -11.6272 -11.94 1.2596 0 0 -519.814 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1160000 -11544.4 -17.2372 -44.157 -17.2372 -12244.1 253.618 -57.7134 264.396 -13342.6 GPRESSURE: 1160000 264.138 -9.46546 85.019 147.781 298.653 53.4678 269.678 198.746 -1643.67 PRESSAVG: 1160000 726.292 69.6663 38.52 69.6663 398.8 -4.00479 18.702 3.15473 -1188.95 GPRESSAVG: 1160000 723.342 73.893 36.2565 74.7341 400.807 -16.3023 24.2118 13.3919 -1190.15 TIMING: 1160000 CPU: 26966.6, 0.0233529/step Wall: 26966.6, 0.0233529/step, 31.3967 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160000 6361.1437 12243.0880 4969.1834 244.8958 -113899.8635 1258.8393 1.4719 0.0000 35277.4328 -53543.8085 309.0789 -88821.2413 -53357.2463 307.5224 -12377.0384 -360.2929 456383.2140 -21.2875 -22.0003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1160000 WRITING COORDINATES TO DCD FILE AT STEP 1160000 WRITING COORDINATES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART VELOCITIES SMD 1160100 -11.6594 -12.0033 1.14647 0 0 -512.023 PRESSURE: 1160100 -11298.4 116.484 12.0472 116.484 -12160.1 -102.904 -1.28823 -85.8814 -12872.3 GPRESSURE: 1160100 794.911 40.886 38.8511 16.6698 431.091 3.69464 -39.4974 33.9927 -931.832 PRESSAVG: 1160100 672.318 50.4795 66.5897 50.4795 387.7 147.776 52.0887 160.34 -1009.28 GPRESSAVG: 1160100 675.379 42.3139 65.7188 46.5942 381.742 155.349 52.8714 150.3 -1005.78 ENERGY: 1160100 6270.6684 12210.9717 5029.8020 256.3658 -113500.3067 1157.9875 1.6405 0.0000 35000.5208 -53572.3499 306.6528 -88572.8707 -53382.9585 307.4614 -12110.2602 98.0565 456311.7178 16.9135 17.1138 SMD 1160200 -11.6544 -12.1295 1.0338 0 0 -504.265 PRESSURE: 1160200 -11632.5 369.374 -54.3311 369.374 -12088.5 93.5782 -67.0013 103.059 -13425.5 GPRESSURE: 1160200 379.282 308.373 -57.9712 233.441 236.132 153.201 61.2557 177.094 -1397.32 PRESSAVG: 1160200 643.411 77.2827 19.7769 77.2827 394.712 15.758 3.97694 27.9252 -1153.87 GPRESSAVG: 1160200 649.678 86.1942 13.3379 63.1413 390.276 16.4625 -6.921 30.0248 -1150.52 ENERGY: 1160200 6313.2198 12299.6750 4990.6831 255.2138 -113574.4429 1296.7895 3.1988 0.0000 34952.7900 -53462.8728 306.2346 -88415.6628 -53278.5430 307.1880 -12382.1993 -260.6371 456760.6758 -38.5830 -36.8548 LDB: ============= START OF LOAD BALANCING ============== 27015.6 LDB: ============== END OF LOAD BALANCING =============== 27015.6 SMD 1160300 -11.6684 -11.8098 1.51846 0 0 -538.008 PRESSURE: 1160300 -11683.4 603.71 100.487 603.71 -11507.6 -19.7955 85.2066 -2.69579 -12748 GPRESSURE: 1160300 766.969 418.689 -33.6847 402.511 704.588 123.891 -29.629 274.148 -837.464 PRESSAVG: 1160300 735.34 231.783 104.571 231.783 458.717 97.9531 94.2283 113.802 -1128.68 GPRESSAVG: 1160300 736.614 234.575 102.525 247.778 466.541 88.5482 100.578 126.589 -1136.65 ENERGY: 1160300 6386.6392 12231.6015 4963.6972 242.4800 -113818.9086 1550.5854 2.8340 0.0000 35061.6621 -53379.4092 307.1885 -88441.0713 -53203.7425 307.7308 -11979.6620 211.3640 455438.8123 21.7937 22.1689 LDB: ============= START OF LOAD BALANCING ============== 27018 LDB: TIME 27018 LOAD: AVG 1.53604 MAX 1.56638 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25497 LDB: TIME 27018 LOAD: AVG 1.53604 MAX 1.56638 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25497 LDB: ============== END OF LOAD BALANCING =============== 27018 SMD 1160400 -11.6753 -12.0811 1.20117 0 0 -516.032 PRESSURE: 1160400 -11961.8 -46.9523 -216.937 -46.9523 -11926.4 -74.9143 -226.78 -54.7443 -13352.5 GPRESSURE: 1160400 614.649 -129.413 -9.94823 -42.057 529.167 120.177 -33.7843 104.261 -1156.61 PRESSAVG: 1160400 734.094 96.31 -59.5331 96.31 408.191 46.7031 -69.2907 68.1063 -1195.24 GPRESSAVG: 1160400 737.081 94.4627 -49.0541 88.1356 410.453 49.1373 -69.2875 56.332 -1201.63 ENERGY: 1160400 6379.1544 12196.7032 4954.9178 255.7073 -113561.2811 1271.1833 1.6577 0.0000 35084.9898 -53416.9677 307.3929 -88501.9575 -53237.0461 307.9235 -12413.5659 -4.2658 456727.7850 -17.6529 -18.0316 SMD 1160500 -11.9169 -11.6489 1.19728 0 0 -515.831 PRESSURE: 1160500 -11895.5 240.215 -331.437 240.215 -11632.5 148.11 -349.996 172.31 -13285.1 GPRESSURE: 1160500 591.295 -150.924 -243.551 122.631 573.123 177.797 -288.197 203.612 -1208.33 PRESSAVG: 1160500 622.352 85.4337 -4.27452 85.4337 465.032 50.9299 -23.2083 72.6075 -1056.69 GPRESSAVG: 1160500 616.945 77.4005 -5.65028 81.7396 457.697 56.2903 -22.1528 73.1213 -1047.21 ENERGY: 1160500 6323.8212 12238.6773 5022.1869 251.2232 -113607.1559 1302.5202 2.6380 0.0000 35060.1708 -53405.9184 307.1754 -88466.0892 -53225.8424 308.2101 -12271.0234 -14.6364 455713.5446 10.2328 9.1453 SMD 1160600 -11.5567 -11.6837 1.35193 0 0 -526.646 PRESSURE: 1160600 -11593.1 -139.72 -187.209 -139.72 -11463.8 -2.00044 -200.665 19.3503 -13069.8 GPRESSURE: 1160600 811.042 -0.146873 -314.204 -67.1096 670.085 72.1196 -66.796 238.832 -1138.99 PRESSAVG: 1160600 634.996 11.2243 36.7889 11.2243 573.1 -43.4745 23.4295 -19.508 -1180.48 GPRESSAVG: 1160600 626.374 6.74995 37.9531 14.3324 580.552 -46.2651 22.9211 -20.9577 -1178.52 ENERGY: 1160600 6338.9264 12179.1893 5034.2517 266.9917 -113657.7061 1426.8436 2.5315 0.0000 35021.7876 -53387.1844 306.8391 -88408.9720 -53201.0573 306.9261 -12042.2121 114.0457 455594.9530 9.2048 9.4680 SMD 1160700 -11.8885 -12.25 1.10747 0 0 -509.731 PRESSURE: 1160700 -12015.4 39.8989 212.032 39.8989 -11708.5 -316.958 200.01 -301.66 -13022.6 GPRESSURE: 1160700 143.469 68.0814 90.2697 0.579115 417.254 -25.6432 263.358 -114.65 -1074.22 PRESSAVG: 1160700 555.407 -4.9847 73.6425 -4.9847 487.016 29.3427 63.1275 48.8454 -1113.68 GPRESSAVG: 1160700 552.782 1.66636 71.6927 -4.71 483.938 35.6529 57.3782 48.1734 -1111.37 ENERGY: 1160700 6334.8518 12267.6891 5031.5296 245.4428 -113341.8099 1148.6299 2.0341 0.0000 34952.5937 -53359.0390 306.2329 -88311.6327 -53179.1022 306.4547 -12248.8412 -171.1668 457019.5753 -23.7536 -24.8846 SMD 1160800 -11.8645 -11.9561 1.18693 0 0 -515.321 PRESSURE: 1160800 -11446.3 6.37576 -175.683 6.37576 -11576.2 -93.1346 -190.724 -80.7928 -13538.9 GPRESSURE: 1160800 821.86 -144.123 62.157 1.69226 560.007 -29.4783 195.384 -116.769 -1244.55 PRESSAVG: 1160800 660.084 -69.5137 7.82458 -69.5137 526.855 -39.9881 -5.09299 -26.8272 -1201.78 GPRESSAVG: 1160800 669.12 -59.5769 9.39689 -67.6135 535.809 -40.8615 11.4048 -36.4663 -1210.12 ENERGY: 1160800 6291.3825 12337.7643 5017.7593 245.2111 -113796.8994 1402.3375 2.2373 0.0000 35113.3302 -53386.8772 307.6412 -88500.2074 -53205.7093 307.5061 -12187.1364 45.7708 456306.7157 -4.9482 -1.7320 SMD 1160900 -11.715 -11.9005 1.27632 0 0 -521.601 PRESSURE: 1160900 -11490.7 -375.819 160.923 -375.819 -11951.1 -178.878 155.029 -159.218 -14077.2 GPRESSURE: 1160900 905.236 -236.958 89.8984 -88.4569 293.562 -11.8158 137.418 8.55108 -1517.8 PRESSAVG: 1160900 802.924 -86.2442 122.065 -86.2442 518.787 15.7746 110.702 33.9007 -1247.63 GPRESSAVG: 1160900 806.709 -84.5875 115.879 -84.2123 511.576 2.19329 93.9029 39.6638 -1245.05 ENERGY: 1160900 6222.4375 12195.4159 5049.4069 236.6456 -113489.2189 1326.1039 1.3329 0.0000 35108.1376 -53349.7385 307.5957 -88457.8761 -53161.0278 307.8072 -12506.3330 -106.3331 456952.4079 24.6937 24.4119 SMD 1161000 -11.6223 -11.9551 1.19611 0 0 -516.098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1161000 -11533.8 -255.366 364.604 -255.366 -11897.6 -102.608 350.367 -88.3152 -13625.9 GPRESSURE: 1161000 689.366 9.59727 228.322 -212.959 597.736 7.73083 266.828 33.7797 -1627.69 PRESSAVG: 1161000 855.708 -84.1771 28.0885 -84.1771 453.357 29.5231 20.2566 47.1265 -1313.16 GPRESSAVG: 1161000 842.421 -94.3786 35.8111 -90.5935 458.778 38.5367 17.4307 52.7171 -1308.96 TIMING: 1161000 CPU: 26989.9, 0.0233587/step Wall: 26989.9, 0.0233587/step, 31.398 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1161000 6302.5555 12372.0743 4999.2313 257.6034 -113479.8082 1314.8779 2.1660 0.0000 34948.2194 -53283.0804 306.1946 -88231.2998 -53105.8690 307.5962 -12352.4417 -113.5308 457688.7453 -1.3656 -2.5870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1161000 WRITING COORDINATES TO DCD FILE AT STEP 1161000 WRITING COORDINATES TO RESTART FILE AT STEP 1161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1161000 FINISHED WRITING RESTART VELOCITIES SMD 1161100 -11.6042 -11.9212 1.45676 0 0 -534.277 PRESSURE: 1161100 -11841.5 -230.103 303.467 -230.103 -11643.1 224.377 289.739 243.428 -13032.9 GPRESSURE: 1161100 775.252 -134.527 160.911 -25.5734 529.403 238.717 149.51 4.82445 -808.436 PRESSAVG: 1161100 766.467 -53.8368 119.773 -53.8368 458.507 -32.6536 104.239 -18.7689 -1139.55 GPRESSAVG: 1161100 773.032 -40.349 117.7 -54.3298 455.893 -39.2816 120.188 -17.1008 -1148.67 ENERGY: 1161100 6365.4853 12096.7728 5047.3140 245.0236 -113689.6996 1653.1422 3.3481 0.0000 35006.5086 -53272.1051 306.7053 -88278.6137 -53090.2650 307.8568 -12172.5106 165.4064 455914.8705 28.4745 26.7501 SMD 1161200 -11.8394 -12.1338 1.1821 0 0 -515.263 PRESSURE: 1161200 -11733.5 61.2941 39.8678 61.2941 -12103.3 0.901173 26.9651 18.4552 -13099.6 GPRESSURE: 1161200 358.923 85.6739 133.558 201.226 165.624 -148.843 105.655 -195.002 -904.06 PRESSAVG: 1161200 646.961 53.2783 80.6888 53.2783 533.898 -64.1521 68.0476 -42.7526 -1214.49 GPRESSAVG: 1161200 653.961 42.1103 86.9758 53.5912 526.54 -58.5735 64.0154 -51.0859 -1208.61 ENERGY: 1161200 6248.5761 12338.2660 4979.1835 251.7266 -113436.2684 1297.7333 3.2438 0.0000 35104.3131 -53213.2260 307.5622 -88317.5391 -53036.4953 307.8891 -12312.1313 -126.5041 456991.6102 -11.2089 -9.3687 SMD 1161300 -11.939 -12.1022 1.49341 0 0 -536.962 PRESSURE: 1161300 -11688.5 -489.564 297.246 -489.564 -11770.9 324.079 286.603 336.152 -13349.5 GPRESSURE: 1161300 562.151 -363.691 73.0138 -183.598 301.352 179.31 280.992 102.162 -1329.35 PRESSAVG: 1161300 681.483 -60.9294 155.067 -60.9294 499.008 -12.2829 141.657 1.00105 -1217.07 GPRESSAVG: 1161300 670.675 -63.573 151.001 -54.347 504.166 -18.5869 136.738 8.41909 -1211.88 ENERGY: 1161300 6293.0687 12335.1448 5026.8469 251.0757 -113312.3559 1210.6871 2.2032 0.0000 34996.5533 -53196.7762 306.6180 -88193.3295 -53020.4853 308.4548 -12269.6156 -155.2823 456571.6448 -12.1915 -12.3452 SMD 1161400 -12.3042 -11.6956 1.65742 0 0 -548.427 PRESSURE: 1161400 -11578.2 107.686 136.277 107.686 -11841.2 468.371 128.301 481.813 -13198.1 GPRESSURE: 1161400 628.912 181.74 56.8505 293.849 -51.8808 242.336 62.4937 295.292 -1462.54 PRESSAVG: 1161400 741.255 -13.9916 139.488 -13.9916 547.843 43.8977 130.955 55.7601 -1194.86 GPRESSAVG: 1161400 746.92 -10.7609 127.847 -17.3267 540.645 41.3045 123.521 43.2878 -1204.99 ENERGY: 1161400 6359.6554 12266.1538 5009.5474 241.4989 -113337.7802 1196.1991 1.6378 0.0000 35091.6250 -53171.4627 307.4510 -88263.0877 -52992.1600 308.2528 -12205.8551 -295.1697 457000.5653 31.4117 27.5253 SMD 1161500 -12.0882 -11.9708 1.30266 0 0 -523.848 PRESSURE: 1161500 -10620.1 -50.2066 306.701 -50.2066 -11350.8 -184.32 300.87 -170.768 -12669.6 GPRESSURE: 1161500 1303.66 -42.7972 57.0537 160.302 933.624 -56.8801 362.587 88.9358 -790.078 PRESSAVG: 1161500 711.078 36.394 227.697 36.394 395.683 5.74524 222.127 21.299 -1080.62 GPRESSAVG: 1161500 719.566 34.2048 220.399 36.5816 400.354 10.338 237.446 25.743 -1076.59 ENERGY: 1161500 6338.3437 12287.8738 5001.6497 261.5096 -113472.8070 1298.9357 0.6740 0.0000 35176.8678 -53106.9527 308.1978 -88283.8205 -52922.9858 308.3053 -11546.8536 482.4012 455924.3490 8.7145 14.4431 SMD 1161600 -11.7317 -11.9075 1.49139 0 0 -537.03 PRESSURE: 1161600 -11962.4 -202.372 183.343 -202.372 -11656.2 -137.584 171.175 -130.339 -13166.4 GPRESSURE: 1161600 527.448 -217.976 135.48 -129.83 666.309 -78.9606 176.105 23.5897 -1234.21 PRESSAVG: 1161600 700.703 15.8767 192.993 15.8767 467.484 -27.8112 187.505 -18.9109 -1188.25 GPRESSAVG: 1161600 689.275 14.0153 208.644 21.509 475.719 -19.2886 181.745 -18.2132 -1186.18 ENERGY: 1161600 6350.5298 12224.3849 5011.9370 258.3543 -113438.3199 1228.9643 1.3974 0.0000 35217.0890 -53145.6632 308.5502 -88362.7521 -52963.5834 308.1937 -12261.6421 -13.4849 455354.6464 -6.6890 -7.0612 SMD 1161700 -11.8149 -11.6619 1.26707 0 0 -521.514 PRESSURE: 1161700 -11996.4 557.127 265.739 557.127 -11764.1 269.399 258.915 269.549 -13603.3 GPRESSURE: 1161700 594.804 306.951 166.959 303.129 489.385 159.085 251.458 180.787 -1486.33 PRESSAVG: 1161700 718.86 80.4059 119.312 80.4059 441.135 -18.9719 111.203 -17.5162 -1133.6 GPRESSAVG: 1161700 718.829 79.1041 117.722 74.7072 436.912 -20.4165 117.341 -9.59301 -1129.71 ENERGY: 1161700 6229.2891 12230.8194 5037.1962 258.3026 -113479.8193 1142.2057 0.8227 0.0000 35437.1399 -53144.0437 310.4782 -88581.1837 -52954.6482 309.3344 -12454.6167 -134.0457 455605.1995 8.7984 8.6754 SMD 1161800 -12.19 -11.9023 1.08198 0 0 -508.724 PRESSURE: 1161800 -11837.2 207.547 -85.4526 207.547 -11396.4 146.232 -94.6176 146.502 -12743.7 GPRESSURE: 1161800 939.044 19.0325 -86.7529 184.145 725.616 10.4062 -124.64 162.38 -889.812 PRESSAVG: 1161800 712.439 11.2865 49.2391 11.2865 437.178 136.206 40.1387 135.96 -1145.31 GPRESSAVG: 1161800 720.384 13.4324 42.8376 6.84877 430.996 133.698 34.8642 134.976 -1150.93 ENERGY: 1161800 6389.2839 12294.2093 4983.0486 251.0132 -113670.1534 1635.8590 1.3514 0.0000 35093.3912 -53021.9967 307.4665 -88115.3880 -52846.0086 308.7892 -11992.4313 258.2828 455149.7194 1.4341 0.1498 SMD 1161900 -11.776 -12.0794 1.17396 0 0 -515.184 PRESSURE: 1161900 -11673.6 336.68 -5.10616 336.68 -11917.4 185.481 -5.99467 192.734 -13586 GPRESSURE: 1161900 911.629 205.279 -28.2917 261.719 234.228 85.2277 52.0335 244.604 -1448.81 PRESSAVG: 1161900 680.484 13.877 82.9143 13.877 473.868 160.939 78.1612 166.098 -1133.52 GPRESSAVG: 1161900 667.555 16.921 95.6523 22.3291 478.841 155.287 77.2534 157.613 -1129.7 ENERGY: 1161900 6276.2832 12203.9423 4999.3715 240.7068 -113449.7235 1221.5642 1.0049 0.0000 35476.4440 -53030.4066 310.8225 -88506.8506 -52841.3115 309.0363 -12392.3404 -100.9835 456586.7121 6.9455 5.5659 SMD 1162000 -11.3349 -11.5458 1.35363 0 0 -527.737 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1162000 -11996.9 86.1536 -69.0944 86.1536 -12390.5 48.1937 -69.1357 51.4538 -13650.4 GPRESSURE: 1162000 385.484 -92.2919 162.14 32.4553 -37.8861 5.2542 165.376 211.113 -1671.62 PRESSAVG: 1162000 720.152 70.021 218.049 70.021 448.015 -13.3685 216.333 -10.4422 -1098.67 GPRESSAVG: 1162000 731.323 68.5168 208.797 50.2033 450.873 -12.7431 233.084 6.12071 -1106.64 TIMING: 1162000 CPU: 27013.2, 0.0232912/step Wall: 27013.2, 0.0232912/step, 31.3007 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1162000 6426.7524 12113.3442 5010.5342 245.5028 -113428.3997 1313.3615 0.9535 0.0000 35210.5081 -53107.4430 308.4926 -88317.9511 -52920.1120 308.8247 -12679.2508 -441.3393 456970.9943 23.1661 25.1839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1162000 WRITING COORDINATES TO DCD FILE AT STEP 1162000 WRITING COORDINATES TO RESTART FILE AT STEP 1162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1162000 FINISHED WRITING RESTART VELOCITIES SMD 1162100 -11.5736 -11.7355 1.22254 0 0 -518.699 PRESSURE: 1162100 -11653.6 -38.6003 258.332 -38.6003 -11942.2 49.9706 253.487 50.3236 -13227.3 GPRESSURE: 1162100 470.607 -34.2202 387.829 7.90609 404.881 -19.8078 189.305 -45.6817 -1439.26 PRESSAVG: 1162100 720.545 68.1907 264.936 68.1907 443.373 131.764 264.892 132.33 -1060.39 GPRESSAVG: 1162100 717.065 77.1342 272.945 82.543 439.753 133.516 242.396 115.273 -1059.68 ENERGY: 1162100 6361.0265 12251.8034 5029.7708 244.4349 -113242.3257 1259.6465 0.8823 0.0000 34926.7309 -53168.0305 306.0063 -88094.7614 -52991.1206 308.1840 -12274.4031 -187.9232 456412.8602 34.5082 32.3792 SMD 1162200 -12.1182 -12.1915 1.51991 0 0 -539.429 PRESSURE: 1162200 -11371.1 -29.1957 227.454 -29.1957 -11637.3 30.3672 228.552 35.9266 -12254.3 GPRESSURE: 1162200 823.195 64.192 220.635 -89.3078 995.933 -58.0644 148.714 289.716 -489.138 PRESSAVG: 1162200 577.271 11.9033 132.182 11.9033 559.745 -9.68479 130.736 -5.22042 -1238.04 GPRESSAVG: 1162200 581.055 6.58108 123.8 9.28026 561.761 -16.5725 134.11 -1.38356 -1237.88 ENERGY: 1162200 6302.9605 12254.5804 5034.2431 228.5177 -113711.6934 1550.6984 0.8074 0.0000 35259.1625 -53080.7234 308.9189 -88339.8860 -52896.9219 308.4700 -11754.2189 443.3300 453922.6611 -33.6747 -31.6889 SMD 1162300 -11.6855 -12.0405 1.71896 0 0 -553.328 PRESSURE: 1162300 -11126.1 -36.0727 280.741 -36.0727 -11677.7 416.977 289.96 428.866 -12889.9 GPRESSURE: 1162300 641.756 -38.3598 117.794 -53.3039 518.201 335.818 -16.0168 402.142 -952.89 PRESSAVG: 1162300 649.205 -3.67259 235.948 -3.67259 519.459 136.35 239.976 141.258 -1044.63 GPRESSAVG: 1162300 649.793 -2.41174 233.471 -14.6751 517.218 141.592 241.395 149.349 -1049.41 ENERGY: 1162300 6276.5101 12328.5893 5020.1162 251.9125 -113151.6251 1189.6963 0.7896 0.0000 34985.6302 -53098.3810 306.5223 -88084.0112 -52907.6130 308.4620 -11897.9003 69.0223 455932.3542 41.3442 39.1987 SMD 1162400 -11.8182 -11.9364 1.50604 0 0 -538.604 PRESSURE: 1162400 -11980.1 75.5832 616.792 75.5832 -11777 119.645 632.409 128.675 -13722.9 GPRESSURE: 1162400 190.914 182.776 340.615 153.587 452.179 74.7271 398.165 237.523 -1541.68 PRESSAVG: 1162400 625.646 13.1525 265.074 13.1525 499.228 73.8979 276.675 86.5578 -1220.39 GPRESSAVG: 1162400 624.508 5.68952 275.494 33.1452 495.869 84.0223 273.531 76.6286 -1216.23 ENERGY: 1162400 6371.2998 12261.1946 5062.5836 232.2232 -113423.2738 1229.4887 1.9886 0.0000 35263.0458 -53001.4495 308.9529 -88264.4953 -52817.3618 308.4712 -12493.3381 -299.5300 455689.5865 -31.8382 -31.9510 SMD 1162500 -11.8006 -11.669 1.16765 0 0 -515.163 PRESSURE: 1162500 -11200.9 -64.4172 319.338 -64.4172 -11818.3 6.85456 326.907 2.7038 -13366.2 GPRESSURE: 1162500 982.785 185.284 167.936 -4.77563 674.377 -86.1338 73.6326 32.5065 -1043.5 PRESSAVG: 1162500 709.218 79.4059 261.025 79.4059 553.538 61.3466 272.952 65.8602 -1242.86 GPRESSAVG: 1162500 702.433 78.5711 253.449 76.2022 559.344 57.9863 276.508 69.8866 -1228.44 ENERGY: 1162500 6437.4438 12181.7828 5009.9076 231.1463 -113388.0675 1112.3819 1.3271 0.0000 35359.5053 -53054.5726 309.7980 -88414.0779 -52872.0024 309.5901 -12128.4706 204.5551 454684.4481 6.6319 11.1137 SMD 1162600 -11.3012 -11.6049 1.07314 0 0 -508.665 PRESSURE: 1162600 -10982.8 -69.7117 -148.315 -69.7117 -11100.8 4.11534 -146.794 7.5915 -12628.9 GPRESSURE: 1162600 1377.46 118.834 87.3142 126.251 1062.75 138.952 24.2384 204.156 -345.104 PRESSAVG: 1162600 700.032 119.219 76.3394 119.219 532.407 -3.47793 79.7211 -3.95706 -1268.94 GPRESSAVG: 1162600 704.686 121.241 77.5439 117.006 532.309 -4.86727 85.4715 -0.357772 -1272.2 ENERGY: 1162600 6262.0421 12319.3916 4981.4480 226.0430 -113653.2696 1421.1886 1.1022 0.0000 35338.6050 -53103.4491 309.6149 -88442.0542 -52920.0950 309.3105 -11570.8192 698.3667 453952.2336 -12.1658 -11.7346 SMD 1162700 -11.7359 -11.6895 1.36059 0 0 -528.707 PRESSURE: 1162700 -11404.3 -38.3017 -97.217 -38.3017 -11771.1 406.09 -83.9619 408.435 -13652.1 GPRESSURE: 1162700 408.961 -77.9073 63.8607 -122.346 313.663 340.04 157.748 279.871 -1289.82 PRESSAVG: 1162700 621.663 39.3914 121.353 39.3914 510.68 109.559 129.288 114.729 -1163.15 GPRESSAVG: 1162700 620.094 31.3527 122.54 38.0936 511.636 102.205 127.409 109.907 -1171.66 ENERGY: 1162700 6344.8816 12237.6379 5021.8115 249.9562 -113179.3867 898.3363 2.6393 0.0000 35247.5383 -53176.5856 308.8170 -88424.1240 -52991.8466 308.9192 -12275.8075 -189.0653 455650.5621 -10.2683 -13.3107 SMD 1162800 -11.6515 -11.8589 1.13622 0 0 -513.187 PRESSURE: 1162800 -11778.9 -35.9358 243.356 -35.9358 -11476.2 1.84286 245.399 2.13778 -13746 GPRESSURE: 1162800 310.738 -71.4329 323.949 -24.5792 626.678 -50.3968 35.6458 151.19 -1481.01 PRESSAVG: 1162800 793.008 60.0643 122.74 60.0643 388.66 190.795 129.632 191.935 -1172.62 GPRESSAVG: 1162800 800.039 58.1541 122.169 58.1169 387.387 198.761 127.445 182.229 -1170.25 ENERGY: 1162800 6402.0307 12183.0991 5015.0333 240.3639 -113377.2089 1178.9583 1.7322 0.0000 35207.5430 -53148.4483 308.4666 -88355.9914 -52968.7952 307.8629 -12333.6807 -181.1989 456184.4183 3.0167 5.7255 SMD 1162900 -12.0821 -12.1181 1.41368 0 0 -532.534 PRESSURE: 1162900 -11475.1 -255.022 356.131 -255.022 -12022.7 -200.683 352.814 -196.041 -13858.1 GPRESSURE: 1162900 650.466 -140.025 432.109 -36.195 319.668 57.3359 310.735 -114.676 -1429.94 PRESSAVG: 1162900 829.462 70.83 226.708 70.83 489.573 29.8679 229.306 28.7307 -1304.84 GPRESSAVG: 1162900 824.734 82.2545 228.038 68.7942 484.278 26.6779 228.12 34.5174 -1302.04 ENERGY: 1162900 6427.0019 12085.8106 5022.1219 239.8576 -113319.5849 1124.2602 1.7877 0.0000 35216.8525 -53201.8925 308.5482 -88418.7450 -53010.4237 308.0897 -12451.9677 -153.2674 455358.3860 4.7299 2.3225 SMD 1163000 -11.9556 -11.9665 1.68868 0 0 -551.711 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1163000 -11738.6 -84.9569 784.092 -84.9569 -11814.5 -54.8537 791.09 -46.3842 -13330.2 GPRESSURE: 1163000 821.444 151.108 530.226 -4.21305 294.714 -24.1415 556.247 106.149 -1146.1 PRESSAVG: 1163000 874.041 -32.7348 222.478 -32.7348 463.682 -81.6866 222.868 -75.8784 -1288.28 GPRESSAVG: 1163000 874.786 -25.5311 211.871 -32.6549 467.047 -76.0963 221.122 -67.0537 -1293.36 TIMING: 1163000 CPU: 27036.6, 0.0233968/step Wall: 27036.6, 0.0233968/step, 31.4363 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1163000 6342.8515 12153.3505 4992.9995 247.7554 -113293.0763 1233.1893 1.2262 0.0000 35145.4852 -53176.2188 307.9229 -88321.7039 -52993.4761 308.5202 -12294.4329 -9.9805 454792.6420 16.4820 16.1562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1163000 WRITING COORDINATES TO DCD FILE AT STEP 1163000 WRITING COORDINATES TO RESTART FILE AT STEP 1163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1163000 FINISHED WRITING RESTART VELOCITIES SMD 1163100 -11.3634 -11.6888 1.43498 0 0 -534.153 PRESSURE: 1163100 -11635.8 22.2301 420.091 22.2301 -11262.8 28.6085 428.23 36.8518 -13300.8 GPRESSURE: 1163100 844.256 93.5289 266.774 206.204 924.68 -85.0466 232.528 94.3899 -1120.96 PRESSAVG: 1163100 827.89 29.3904 175.085 29.3904 478.265 -1.44401 183.978 5.77894 -1282.88 GPRESSAVG: 1163100 828.531 10.1272 174.869 32.9422 477.897 -13.3164 179.722 2.78676 -1279.61 ENERGY: 1163100 6350.0996 12277.4483 5001.9295 251.1367 -113157.9940 1122.1167 1.1384 0.0000 35166.2940 -52987.8308 308.1052 -88154.1248 -52807.7241 308.5899 -12066.4864 215.9909 455147.7542 7.7591 8.9390 SMD 1163200 -11.6644 -11.4431 1.46057 0 0 -536 PRESSURE: 1163200 -11731.1 255.685 89.6641 255.685 -11908.4 122.055 83.2048 127.46 -13311.5 GPRESSURE: 1163200 555.97 129.554 252.017 215.206 138.271 241.366 231.942 426.847 -1331.02 PRESSAVG: 1163200 740.295 22.1153 126.467 22.1153 438.115 18.0067 125.121 26.203 -1100.95 GPRESSAVG: 1163200 738.664 30.4279 126.443 16.2677 438.104 23.2901 143.345 28.1953 -1108.81 ENERGY: 1163200 6435.8183 12276.5101 5016.8576 237.2181 -113121.1028 1087.5565 2.2573 0.0000 35199.7149 -52865.1700 308.3980 -88064.8849 -52677.1133 308.8648 -12317.0072 -212.2588 454783.0797 25.8185 22.6516 SMD 1163300 -11.8769 -11.9827 1.33467 0 0 -527.323 PRESSURE: 1163300 -11859 174.536 654.917 174.536 -11475.7 152.708 659.142 156.289 -13637.2 GPRESSURE: 1163300 406.44 302.362 606.834 138.439 424.938 111.061 466.404 105.944 -1547.03 PRESSAVG: 1163300 707.7 56.1887 114.139 56.1887 386.696 90.9118 117.971 96.6 -1157.96 GPRESSAVG: 1163300 701.901 59.1926 123.066 63.2948 392.37 94.7642 103.826 92.1936 -1156.97 ENERGY: 1163300 6380.0614 12183.7779 5018.4340 260.0114 -112877.1562 948.1621 1.2713 0.0000 35198.1242 -52887.3138 308.3841 -88085.4380 -52701.8216 310.0121 -12323.9755 -238.5508 455600.1501 -21.1869 -20.8990 SMD 1163400 -11.7678 -11.8125 1.71302 0 0 -553.679 PRESSURE: 1163400 -11604 22.3668 415.783 22.3668 -11219.9 217.422 419.575 219.362 -13822.7 GPRESSURE: 1163400 751.334 158.265 340.007 -45.7299 727.012 165.257 162.541 265.88 -1701.83 PRESSAVG: 1163400 724.1 32.43 219.64 32.43 490.207 73.8343 221.956 71.6986 -1200.84 GPRESSAVG: 1163400 723.908 26.0475 207.843 35.2607 484.905 67.2411 225.492 68.3809 -1189.53 ENERGY: 1163400 6396.4276 12270.1710 5032.1823 233.4310 -112868.5971 871.4782 1.0133 0.0000 35199.4140 -52864.4797 308.3954 -88063.8937 -52683.1964 309.4346 -12215.5318 -74.4961 456676.3567 4.4906 6.4275 SMD 1163500 -11.6748 -11.5985 1.8135 0 0 -560.731 PRESSURE: 1163500 -11474.9 -184.223 -157.142 -184.223 -11655.3 148.243 -157.277 162.928 -13248.8 GPRESSURE: 1163500 901.507 44.6138 -34.7066 -122.914 557.914 117.879 -85.1641 85.0615 -1125.91 PRESSAVG: 1163500 810.448 2.08967 127.263 2.08967 440.817 148.187 129.934 157.834 -1179.85 GPRESSAVG: 1163500 813.543 3.92521 139.088 -4.1571 444.606 149.36 130.233 158.06 -1187.19 ENERGY: 1163500 6342.1106 12213.9104 5024.2568 253.2954 -113117.5688 1168.7884 0.9269 0.0000 35330.1573 -52784.1230 309.5409 -88114.2804 -52601.3409 309.4557 -12126.3049 111.1713 456262.0546 23.8061 23.6526 SMD 1163600 -11.8624 -11.8677 1.8416 0 0 -562.752 PRESSURE: 1163600 -11395.4 384.064 -197.729 384.064 -11398.1 266.611 -193.176 275.564 -12974.2 GPRESSURE: 1163600 790.161 391.707 49.1949 374.315 846.786 23.6206 173.148 188.3 -992.883 PRESSAVG: 1163600 777.329 14.7857 89.2079 14.7857 490.714 121.874 91.8285 133.42 -1228.28 GPRESSAVG: 1163600 784.368 12.488 81.6483 19.3489 483.275 118.378 105.027 146.318 -1231.46 ENERGY: 1163600 6384.3963 12391.6622 5061.9446 246.6283 -113312.0696 1284.9601 1.0643 0.0000 35152.6778 -52788.7359 307.9859 -87941.4137 -52602.3949 309.7263 -11922.5525 214.6879 455840.7338 13.2546 12.0605 SMD 1163700 -11.8241 -11.8122 1.47899 0 0 -537.628 PRESSURE: 1163700 -11169.2 112.98 -328.046 112.98 -11709 46.9475 -315.31 59.5496 -13692.9 GPRESSURE: 1163700 741.317 129.387 -65.9108 -69.9021 536.873 -112.889 -13.4329 -99.1718 -1590.71 PRESSAVG: 1163700 825.915 6.46915 39.4091 6.46915 502.898 70.0105 47.9619 83.0304 -1341.37 GPRESSAVG: 1163700 815.662 23.3133 46.0109 3.00586 505.771 71.0292 35.3034 85.3156 -1335.87 ENERGY: 1163700 6352.3518 12212.2477 5031.8675 253.6999 -113073.5795 1215.7682 2.1850 0.0000 35196.6852 -52808.7742 308.3715 -88005.4594 -52625.2275 308.7595 -12190.3375 -104.1746 455940.4839 -4.1850 -4.8116 SMD 1163800 -11.8337 -11.7152 1.50305 0 0 -539.369 PRESSURE: 1163800 -11378.7 324.079 -44.6467 324.079 -11781 -29.9395 -34.4961 -15.9745 -13263.2 GPRESSURE: 1163800 706.821 330.953 14.747 100.346 433.019 4.25703 174.418 6.92487 -1273.32 PRESSAVG: 1163800 761.521 123.799 2.89629 123.799 610.119 -141.453 15.0752 -126.999 -1318.57 GPRESSAVG: 1163800 760.6 109.606 2.3758 120.736 600.899 -138.038 23.7774 -131.824 -1315.34 ENERGY: 1163800 6375.9127 12198.9895 5040.1879 257.0105 -113281.3421 1243.9611 1.9494 0.0000 35310.7205 -52852.6104 309.3706 -88163.3310 -52662.8008 309.1885 -12140.9694 -44.4940 455246.3930 17.6891 15.3879 SMD 1163900 -11.7864 -11.8489 1.42373 0 0 -533.927 PRESSURE: 1163900 -11253.9 -116.672 -135.007 -116.672 -11449.8 -256.496 -141.454 -249.927 -13519.5 GPRESSURE: 1163900 627.03 -14.8134 -237.922 -191.964 402.909 -122.36 15.6476 -57.8715 -1216.5 PRESSAVG: 1163900 777.917 -9.97517 119.29 -9.97517 466.102 -34.021 121.14 -23.0898 -1227.2 GPRESSAVG: 1163900 776.845 -15.4089 119.313 -9.00654 474.033 -22.653 113.76 -24.6389 -1221.69 ENERGY: 1163900 6326.2227 12280.4351 5030.5716 249.8478 -113170.0353 1074.4719 0.8052 0.0000 35343.1087 -52864.5724 309.6543 -88207.6811 -52679.7074 309.9722 -12074.3901 -62.1855 454884.4865 5.6074 9.7307 SMD 1164000 -11.75 -11.7644 1.54538 0 0 -542.449 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1164000 -11654.7 -99.9283 407.381 -99.9283 -11376.6 -128.931 397.661 -122.41 -13597.8 GPRESSURE: 1164000 571.833 -153.89 151.71 -157.189 456.212 -116.871 278.684 -139.4 -1188.2 PRESSAVG: 1164000 693.718 -65.6558 150.753 -65.6558 507.414 79.0146 138.854 84.2461 -1179.28 GPRESSAVG: 1164000 704.216 -52.7863 157.818 -57.1998 505.752 69.8479 144.373 83.1424 -1181.74 TIMING: 1164000 CPU: 27059.9, 0.0232801/step Wall: 27059.9, 0.0232801/step, 31.273 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1164000 6440.7410 12289.0488 5045.9458 263.5403 -113213.4031 1042.0694 1.3513 0.0000 35236.8173 -52893.8891 308.7231 -88130.7064 -52706.4760 310.1876 -12209.6896 -53.3857 454420.4921 7.2854 9.4104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1164000 WRITING COORDINATES TO DCD FILE AT STEP 1164000 WRITING COORDINATES TO RESTART FILE AT STEP 1164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1164000 FINISHED WRITING RESTART VELOCITIES SMD 1164100 -11.7941 -11.8755 1.48698 0 0 -538.461 PRESSURE: 1164100 -11262.6 155.564 224.667 155.564 -11538.1 -71.879 225.482 -72.4997 -13304.2 GPRESSURE: 1164100 739.278 126.844 203.667 23.5484 529.541 113.88 453.124 44.5656 -1057.29 PRESSAVG: 1164100 719.261 42.34 146.828 42.34 464.804 -3.19038 145.631 -3.00077 -1287.45 GPRESSAVG: 1164100 720.597 46.0664 145.366 34.5321 469.442 -10.4786 139.431 -11.2367 -1285.63 ENERGY: 1164100 6316.5224 12279.0392 5069.0996 234.4024 -113017.6468 1114.1718 1.3563 0.0000 35186.0800 -52816.9751 308.2785 -88003.0551 -52631.0766 308.6791 -12034.9926 70.5100 454857.4034 -34.4606 -31.8629 SMD 1164200 -12.2661 -11.9392 1.58433 0 0 -545.294 PRESSURE: 1164200 -11662.6 -181.195 85.4814 -181.195 -11944.7 71.215 102.346 65.3518 -13784.7 GPRESSURE: 1164200 568.495 -79.6726 -9.55988 2.8906 158.278 312.449 81.1094 131.724 -1802.61 PRESSAVG: 1164200 803.749 51.403 132.532 51.403 501.972 35.488 142.856 31.4742 -1202 GPRESSAVG: 1164200 800.108 41.6149 129.848 52.8396 506.416 45.2361 147.207 35.9814 -1202.78 ENERGY: 1164200 6391.3694 12191.3464 5056.7408 252.3519 -112834.7212 756.4695 0.9534 0.0000 35384.7907 -52800.6992 310.0195 -88185.4898 -52610.4201 309.3286 -12463.9954 -358.6107 456264.0994 34.5736 34.5799 LDB: ============= START OF LOAD BALANCING ============== 27108.9 LDB: ============== END OF LOAD BALANCING =============== 27108.9 SMD 1164300 -11.5625 -11.9627 1.34282 0 0 -528.584 PRESSURE: 1164300 -11846.8 149.314 301.103 149.314 -11467.7 68.6341 328.26 55.1302 -13728.2 GPRESSURE: 1164300 720.541 56.873 249.399 184.614 669.038 25.3256 175.776 79.7992 -1688.56 PRESSAVG: 1164300 721.791 213.962 146.348 213.962 590.664 -39.4495 164.285 -47.1205 -1341.36 GPRESSAVG: 1164300 721.441 213.129 140.178 208.588 582.665 -48.9032 161.887 -40.4393 -1341.53 ENERGY: 1164300 6400.2691 12279.0638 4994.6732 230.2444 -113317.9159 1214.3435 0.7005 0.0000 35370.6977 -52827.9239 309.8961 -88198.6215 -52639.7522 309.8973 -12347.5568 -99.6619 455015.3600 -9.6347 -12.4759 LDB: ============= START OF LOAD BALANCING ============== 27111.3 LDB: TIME 27111.3 LOAD: AVG 1.54405 MAX 1.60473 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26263 LDB: TIME 27111.3 LOAD: AVG 1.54405 MAX 1.60473 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26263 LDB: ============== END OF LOAD BALANCING =============== 27111.3 SMD 1164400 -11.8555 -11.5714 1.26797 0 0 -523.452 PRESSURE: 1164400 -11456.6 29.093 586.428 29.093 -12246 175.315 610.719 172.606 -13722.9 GPRESSURE: 1164400 855.755 -6.17083 427.318 16.97 143.435 168.493 393.92 108.225 -1521.71 PRESSAVG: 1164400 768.095 95.9863 167.484 95.9863 610.298 -5.24376 194.708 -11.5393 -1309.96 GPRESSAVG: 1164400 770.878 96.8648 166.829 102.138 609.149 -2.22681 201.026 -19.8579 -1318.49 ENERGY: 1164400 6405.6707 12375.8667 5009.8787 265.1466 -113274.7802 1078.9746 1.0173 0.0000 35307.2861 -52830.9396 309.3405 -88138.2257 -52645.0241 310.1980 -12475.1463 -174.1735 456921.9844 22.8101 20.5134 SMD 1164500 -11.6838 -11.9797 1.08202 0 0 -510.602 PRESSURE: 1164500 -11075.8 210.224 150.287 210.224 -11505 169.82 158.957 168.283 -13634.1 GPRESSURE: 1164500 915.68 53.5226 40.8514 26.8505 488.065 187.577 163.647 49.9907 -1415.57 PRESSAVG: 1164500 806.385 23.1555 167.622 23.1555 475.346 93.5208 180.367 89.1452 -1331.42 GPRESSAVG: 1164500 807.717 22.5968 169.96 27.9529 474.98 83.3227 175.469 95.4134 -1333.42 ENERGY: 1164500 6298.4650 12329.3429 5035.7431 238.1234 -113466.5282 1347.4008 0.4435 0.0000 35393.1167 -52823.8928 310.0925 -88217.0095 -52633.4695 310.1551 -12071.6592 -3.9425 456975.3137 -16.5637 -16.9076 SMD 1164600 -11.7654 -11.708 1.66019 0 0 -550.843 PRESSURE: 1164600 -10724.5 -234.199 122.073 -234.199 -11501.2 260.194 127.703 263.389 -13079.5 GPRESSURE: 1164600 1245.59 -148.851 194.755 -216.19 861.475 88.4711 164.784 99.6116 -986.881 PRESSAVG: 1164600 949.991 63.4092 102.37 63.4092 506.643 70.263 106.135 70.6664 -1430.98 GPRESSAVG: 1164600 945.654 60.8009 101.997 49.172 512.034 77.3369 104.667 63.64 -1421.23 ENERGY: 1164600 6391.9573 12219.0626 5009.6785 238.3439 -113433.7419 1414.6851 1.0420 0.0000 35287.1207 -52871.8518 309.1638 -88158.9725 -52693.4972 309.2996 -11768.4277 373.3949 457560.1221 8.5529 12.1537 SMD 1164700 -11.7449 -12.0522 1.43769 0 0 -535.453 PRESSURE: 1164700 -11522.5 48.4464 65.4937 48.4464 -12136.4 272.205 70.8427 267.931 -13317.3 GPRESSURE: 1164700 522.713 10.9768 119.412 -62.7514 195.553 -122.31 107.376 -14.4163 -1400.1 PRESSAVG: 1164700 835.847 28.0389 104.378 28.0389 461.038 111.41 106.384 109.73 -1226.33 GPRESSAVG: 1164700 830.74 25.7471 102.19 35.7863 460.085 107.806 114.352 110.643 -1231.4 ENERGY: 1164700 6297.9911 12353.8617 5028.1868 245.3217 -113181.2130 1166.8869 0.5271 0.0000 35168.1436 -52920.2942 308.1214 -88088.4378 -52729.9321 309.0873 -12325.4201 -227.2771 456910.2574 23.5166 19.8075 SMD 1164800 -12.2029 -12.0101 1.96473 0 0 -572.141 PRESSURE: 1164800 -11900.2 -164.658 113.716 -164.658 -12745.5 229.998 131.018 226.347 -14221.2 GPRESSURE: 1164800 425.426 -168.73 31.2711 -228.928 -275.244 -27.223 185.278 74.9184 -2155.83 PRESSAVG: 1164800 1037.44 46.4732 106.687 46.4732 353.554 129.533 112.63 127.31 -1376.16 GPRESSAVG: 1164800 1046.33 56.9188 109.184 51.6498 347.93 124.852 108.561 117.407 -1372.14 ENERGY: 1164800 6496.2726 12360.6686 5035.2678 236.6513 -113312.4060 1089.2503 1.0078 0.0000 35191.0471 -52902.2405 308.3221 -88093.2876 -52716.5117 308.9580 -12955.6174 -668.5497 455925.5197 4.9432 7.3718 SMD 1164900 -11.9285 -11.9853 1.22182 0 0 -520.593 PRESSURE: 1164900 -10864 -205.806 317.59 -205.806 -11516.6 293.656 340.117 289.166 -13187.8 GPRESSURE: 1164900 1209.82 -59.4761 -29.4375 -136.242 731.465 99.5735 35.2341 64.0599 -1047.28 PRESSAVG: 1164900 938.933 -67.1375 97.5347 -67.1375 444.053 -17.155 119.106 -22.4366 -1298.42 GPRESSAVG: 1164900 930.942 -68.4449 90.8627 -74.2506 446.742 -2.60505 111.453 -5.08168 -1298.09 ENERGY: 1164900 6327.6799 12377.3265 5066.3204 248.3241 -113196.6067 1274.3508 1.1628 0.0000 34984.2012 -52917.2410 306.5098 -87901.4422 -52738.2398 308.9394 -11856.1292 298.0023 455412.6940 28.1875 26.5299 SMD 1165000 -11.9539 -11.6761 1.44238 0 0 -535.987 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1165000 -11540.6 -61.9555 213.828 -61.9555 -11779 154.401 236.806 139.744 -13868.5 GPRESSURE: 1165000 542.006 -130.475 -14.831 -166.763 347.767 -0.463969 168.47 -136.093 -1341.61 PRESSAVG: 1165000 816.896 -53.1768 86.3212 -53.1768 432.399 142.877 111.401 134.242 -1325.69 GPRESSAVG: 1165000 825.169 -48.0044 90.1384 -61.0546 427.7 132.316 113.55 125.976 -1325.84 TIMING: 1165000 CPU: 27083.2, 0.0233295/step Wall: 27083.2, 0.0233294/step, 31.3327 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1165000 6364.4138 12348.2360 5056.2380 259.7702 -113486.2102 1339.6093 1.5691 0.0000 35179.5744 -52936.7995 308.2216 -88116.3739 -52753.4052 309.4126 -12396.0348 -150.6134 455251.6241 -25.4644 -24.3253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1165000 WRITING COORDINATES TO DCD FILE AT STEP 1165000 WRITING COORDINATES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART VELOCITIES SMD 1165100 -12.7284 -10.852 1.52034 0 0 -541.473 PRESSURE: 1165100 -10994.2 -248.056 146.76 -248.056 -11415.6 264.472 169.59 242.674 -13426 GPRESSURE: 1165100 1223.12 -182.796 -24.241 -1.61535 801.697 166.581 79.2392 195.217 -1152.94 PRESSAVG: 1165100 825.881 -80.9672 75.7765 -80.9672 492.173 -23.7084 97.6216 -44.0244 -1317.05 GPRESSAVG: 1165100 819.135 -90.6625 86.8255 -66.9586 491.86 -13.0379 104.839 -56.4665 -1319.66 ENERGY: 1165100 6371.9201 12238.1545 5073.4186 258.2215 -113592.3112 1389.8181 2.1316 0.0000 35287.4235 -52971.2233 309.1665 -88258.6468 -52785.7721 309.2084 -11945.2720 290.6267 454866.0745 0.3344 -2.8868 SMD 1165200 -12.6228 -10.7283 1.55904 0 0 -544.231 PRESSURE: 1165200 -11666.6 -408.782 45.2364 -408.782 -11502 -0.399221 63.8521 -11.6315 -13286 GPRESSURE: 1165200 784.048 -290.668 25.4145 -533.436 354.699 128.013 126.698 -139.358 -1133.93 PRESSAVG: 1165200 879.301 -85.5245 127.996 -85.5245 464.627 28.4353 148.112 14.7726 -1377.86 GPRESSAVG: 1165200 887.96 -80.2579 119.017 -93.3113 464.89 19.3963 147.957 41.6141 -1375.11 ENERGY: 1165200 6378.2188 12397.2565 5002.2541 253.5366 -113495.2610 1279.7445 2.9277 0.0000 35164.3769 -53016.9459 308.0884 -88181.3228 -52831.4285 309.1986 -12151.5187 1.6064 456750.3221 -11.3100 -7.4209 SMD 1165300 -12.5171 -11.5577 1.63391 0 0 -549.503 PRESSURE: 1165300 -11273.8 74.5879 -174.233 74.5879 -11692.9 115.049 -164.349 107.663 -13791.7 GPRESSURE: 1165300 1012.59 171.621 -126.881 -76.3955 447.543 158.67 -55.9019 181.994 -1447 PRESSAVG: 1165300 909.859 -12.0852 84.4308 -12.0852 435.923 20.3335 99.0067 11.8759 -1354.17 GPRESSAVG: 1165300 908.965 -9.56945 96.0282 -2.15003 439.024 27.6686 89.3198 0.320133 -1357.48 ENERGY: 1165300 6267.0301 12389.7555 4992.1973 252.0514 -113250.4747 1290.5239 3.2601 0.0000 35111.3130 -52944.3434 307.6235 -88055.6564 -52755.9265 308.6495 -12252.8002 4.3769 455962.4643 -2.7970 -3.1621 SMD 1165400 -12.0648 -11.6504 1.47261 0 0 -538.366 PRESSURE: 1165400 -11002.4 -512.777 307.86 -512.777 -11692.3 -216.757 306.293 -226.202 -13732.1 GPRESSURE: 1165400 1066.62 -197.559 208.018 -305.128 609.24 -137.136 276.004 -60.3973 -1121.51 PRESSAVG: 1165400 857.486 -3.73735 172.142 -3.73735 585.034 81.7662 178.531 73.7795 -1419.47 GPRESSAVG: 1165400 849.93 -0.0123845 175.838 -9.11908 585.456 89.4474 176.783 78.0644 -1416.47 ENERGY: 1165400 6291.1375 12320.5915 5023.3981 252.5284 -113470.8224 1147.7545 3.2452 0.0000 35462.8730 -52969.2941 310.7036 -88432.1671 -52780.9751 309.3811 -12142.2674 184.7824 456777.5835 7.6821 6.3061 SMD 1165500 -11.744 -11.2717 1.66148 0 0 -551.557 PRESSURE: 1165500 -11194.2 -158.479 51.396 -158.479 -11768.7 41.78 49.1655 37.2453 -13864.1 GPRESSURE: 1165500 817.113 -93.566 29.7269 -32.5357 635.916 264.212 45.7592 195.373 -1732.88 PRESSAVG: 1165500 879.026 -33.4299 150.12 -33.4299 541.396 105.603 146.014 98.284 -1402.33 GPRESSAVG: 1165500 876.573 -36.6686 134.737 -38.8893 547.217 104.105 154.033 92.6329 -1409.36 ENERGY: 1165500 6345.0423 12315.9660 5058.1152 261.7512 -113822.3959 1446.7007 3.0356 0.0000 35481.8884 -52909.8965 310.8702 -88391.7849 -52727.7728 310.3395 -12275.6519 -93.2835 455857.7012 6.0303 4.8104 SMD 1165600 -12.068 -11.4783 1.53652 0 0 -542.945 PRESSURE: 1165600 -11707.5 -22.2644 379.285 -22.2644 -11505.7 -197.576 376.852 -211.479 -14024.1 GPRESSURE: 1165600 414.781 -29.1774 387.666 -125.581 638.121 -102.857 285.767 -102.589 -1988.82 PRESSAVG: 1165600 757.914 38.4199 58.0834 38.4199 630.658 158.088 56.0798 147.32 -1396.04 GPRESSAVG: 1165600 766.877 27.6449 60.1452 47.2777 618.335 154.707 57.4804 146.837 -1392.41 ENERGY: 1165600 6401.3208 12289.3325 5015.5744 246.1118 -113204.4085 1079.1671 1.9306 0.0000 35299.8443 -52871.1269 309.2753 -88170.9712 -52680.5482 309.8032 -12412.4429 -311.9713 455942.9064 -2.4882 -2.3995 SMD 1165700 -12.4202 -11.6745 1.12264 0 0 -514.258 PRESSURE: 1165700 -10563.5 24.2392 143.917 24.2392 -10812.7 78.896 141.381 76.0418 -13415.9 GPRESSURE: 1165700 1478.21 115.522 247.849 38.0964 1035.77 153.98 80.7878 96.9709 -1315.73 PRESSAVG: 1165700 801.943 -57.636 97.9421 -57.636 626.623 59.2206 97.2271 49.9823 -1345.65 GPRESSAVG: 1165700 798.404 -48.4563 100.389 -66.5332 633.385 63.5771 101.188 49.8505 -1346.24 ENERGY: 1165700 6274.0147 12344.3145 5040.1640 263.4204 -113244.2336 1158.9295 0.5861 0.0000 35309.0319 -52853.7725 309.3558 -88162.8043 -52670.2386 309.7521 -11597.3567 399.4150 455389.2464 27.6401 28.5176 SMD 1165800 -12.1148 -11.5928 1.46649 0 0 -538.219 PRESSURE: 1165800 -11622.2 -19.7791 124.426 -19.7791 -11335 -107.515 129.329 -109.068 -13474.3 GPRESSURE: 1165800 630.163 47.6773 -2.22863 59.8584 589.681 93.4919 109.565 -0.95621 -1606.26 PRESSAVG: 1165800 721.654 68.3281 112.553 68.3281 631.042 6.19912 114.164 4.11733 -1311.15 GPRESSAVG: 1165800 723.238 72.9528 109.395 67.8841 633.749 -6.07331 109.222 9.15064 -1308.55 ENERGY: 1165800 6370.4334 12270.5281 5013.4633 252.7640 -113098.1509 1141.4323 0.9810 0.0000 35203.8282 -52844.7206 308.4340 -88048.5488 -52661.9205 309.2037 -12143.8353 -128.8048 455574.4125 13.8492 16.1467 SMD 1165900 -12.2073 -11.8281 1.26389 0 0 -524.212 PRESSURE: 1165900 -11987.1 -127.398 135.83 -127.398 -11185 -141.028 136.803 -143.876 -12947.3 GPRESSURE: 1165900 586.612 -236.093 52.8668 -133.541 873.59 -71.044 46.4409 27.1548 -1040.5 PRESSAVG: 1165900 734.532 13.1431 116.108 13.1431 540.575 -54.8025 119.143 -58.8553 -1304.62 GPRESSAVG: 1165900 740.967 7.31015 120.994 17.3233 545.34 -43.422 121.007 -65.553 -1303.52 ENERGY: 1165900 6266.8392 12494.4135 5045.7221 250.4208 -113545.9322 1382.9923 1.7958 0.0000 35264.2039 -52839.5446 308.9630 -88103.7485 -52647.0229 309.9202 -12039.8022 139.9017 454802.8966 -9.8377 -5.7366 SMD 1166000 -12.2212 -11.8223 1.39305 0 0 -533.255 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1166000 -12183.2 187.711 158.913 187.711 -11284.9 -258.56 142.692 -259.646 -12995.9 GPRESSURE: 1166000 680.786 101.618 147.153 239.862 958.24 -172.497 174.4 -40.3794 -828.914 PRESSAVG: 1166000 651.614 21.672 238.007 21.672 659.716 -100.087 232.253 -104.851 -1251.91 GPRESSAVG: 1166000 649.595 28.383 230.667 19.2931 652.944 -116.088 227.369 -92.1025 -1248.74 TIMING: 1166000 CPU: 27106.5, 0.0233079/step Wall: 27106.5, 0.0233079/step, 31.2974 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1166000 6306.5978 12293.3392 4967.7342 239.9193 -113329.2127 1231.7357 1.9626 0.0000 35437.1792 -52850.7447 310.4785 -88287.9239 -52661.0040 309.8502 -12154.6615 270.0374 455142.7290 19.8078 17.9326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1166000 WRITING COORDINATES TO DCD FILE AT STEP 1166000 WRITING COORDINATES TO RESTART FILE AT STEP 1166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1166000 FINISHED WRITING RESTART VELOCITIES SMD 1166100 -12.3214 -11.4904 1.2149 0 0 -520.947 PRESSURE: 1166100 -12244 14.5353 308.878 14.5353 -11584.5 -31.0037 295.845 -40.9664 -13548.8 GPRESSURE: 1166100 506.873 -126.078 314.806 207.757 798.085 14.1757 488.371 127.109 -1183.93 PRESSAVG: 1166100 600.297 9.72242 194.294 9.72242 535.337 -100.101 178.335 -101.926 -1210.32 GPRESSAVG: 1166100 597.193 3.15976 198.267 19.2638 533.677 -86.4733 179.532 -110.749 -1214.64 ENERGY: 1166100 6429.6329 12333.8677 4965.3739 260.7146 -113282.7389 1398.5063 1.1333 0.0000 34909.1230 -52984.3872 305.8520 -87893.5101 -52803.3770 308.9365 -12459.0682 40.3423 455760.3546 -24.8962 -27.9229 SMD 1166200 -12.7272 -11.5849 0.991315 0 0 -505.482 PRESSURE: 1166200 -12146.6 125.223 -274.564 125.223 -11408.2 7.26984 -267.806 1.83805 -12760.9 GPRESSURE: 1166200 481.531 157.449 221.177 161.515 505.92 185.822 208.249 44.7617 -878.932 PRESSAVG: 1166200 762.822 125.926 104.904 125.926 561.022 2.4741 100.296 -3.05743 -1303.89 GPRESSAVG: 1166200 764.878 129.51 106.178 126.144 555.95 -3.06692 104.797 -6.80262 -1308.39 ENERGY: 1166200 6312.0469 12309.2039 5021.2605 229.1543 -113286.2519 1248.8725 0.5641 0.0000 35224.2274 -52940.9223 308.6128 -88165.1498 -52754.0363 309.3410 -12105.2119 36.1730 455974.1702 6.6520 4.1447 SMD 1166300 -12.2075 -11.9098 1.198 0 0 -519.912 PRESSURE: 1166300 -11794.2 51.3842 162.272 51.3842 -11894.7 120.966 174.628 127.59 -13470.7 GPRESSURE: 1166300 392.972 141.073 56.1325 136.252 156.936 209.005 334.152 7.43599 -1621.9 PRESSAVG: 1166300 749.271 92.3208 156.984 92.3208 484.514 -16.285 167.475 -18.2435 -1231.75 GPRESSAVG: 1166300 750.404 95.6943 156.442 94.1184 488.715 -16.0934 167.399 -17.2796 -1236.23 ENERGY: 1166300 6330.2512 12297.2234 5017.0400 238.0653 -113270.2351 1256.0362 0.9382 0.0000 35168.9509 -52961.7299 308.1285 -88130.6808 -52777.4636 309.2401 -12386.5459 -357.3302 456576.9569 0.6768 0.9618 SMD 1166400 -11.7647 -11.8057 1.28201 0 0 -525.818 PRESSURE: 1166400 -11774.8 102.495 238.982 102.495 -11483.1 -120.402 241.704 -116.31 -12873.9 GPRESSURE: 1166400 602.843 114.592 301.336 32.8123 578.522 -162.128 226.958 18.916 -1106.16 PRESSAVG: 1166400 748.579 58.2878 196.29 58.2878 446.504 2.73033 201.604 11.0122 -1251.44 GPRESSAVG: 1166400 744.225 50.0933 200.611 57.5386 446.265 10.1858 186.162 4.41972 -1244.17 ENERGY: 1166400 6305.7076 12187.0177 4958.9061 259.4941 -113019.3371 1139.6156 0.5047 0.0000 35235.1800 -52932.9112 308.7087 -88168.0912 -52744.0275 308.8114 -12043.9181 25.0688 455943.8761 -18.7843 -17.8945 SMD 1166500 -12.3348 -11.9837 1.08828 0 0 -512.427 PRESSURE: 1166500 -11457 257.201 334.421 257.201 -11905.4 177.118 330.968 182.286 -12882.1 GPRESSURE: 1166500 700.688 148.418 165.019 292.05 527.605 122.336 128.874 -122.27 -1156.4 PRESSAVG: 1166500 666.458 -1.6279 108.774 -1.6279 478.657 -34.7777 105.343 -26.7863 -1177 GPRESSAVG: 1166500 673.982 4.09853 100.732 -19.4395 485.695 -42.2078 114.292 -27.5137 -1183.82 ENERGY: 1166500 6401.4611 12183.2450 5036.5352 252.1327 -113130.9439 1189.7952 0.8994 0.0000 35018.3512 -53048.5241 306.8090 -88066.8753 -52866.9161 308.4146 -12081.5292 23.9635 454992.0814 -10.6297 -8.0474 SMD 1166600 -12.2174 -11.8781 1.45259 0 0 -537.808 PRESSURE: 1166600 -11635.2 -123.303 258.735 -123.303 -11679.8 -313.071 248.598 -302.758 -13960.4 GPRESSURE: 1166600 544.406 -18.4448 88.6488 -53.3753 507.713 -215.211 277.767 -185.366 -1792.25 PRESSAVG: 1166600 751.199 17.7563 225.266 17.7563 505.844 49.4921 223.33 57.1004 -1215.93 GPRESSAVG: 1166600 745.059 15.7252 235.336 33.7567 511.957 50.4996 225.797 66.6069 -1213.45 ENERGY: 1166600 6405.6721 12233.4581 5001.0839 273.0968 -113355.5201 1163.4198 1.0974 0.0000 35240.1889 -53037.5031 308.7526 -88277.6920 -52853.2024 308.9638 -12425.1700 -246.7094 455086.3411 13.7039 14.5227 SMD 1166700 -11.8936 -11.9365 1.48478 0 0 -540.115 PRESSURE: 1166700 -11210.4 310.594 116.512 310.594 -10904.4 -342.304 117.39 -343.108 -13346.9 GPRESSURE: 1166700 924.585 130.718 175.551 162.501 803.975 -262.395 -23.9003 -250.36 -1171.72 PRESSAVG: 1166700 737.815 -59.8618 178.331 -59.8618 526.627 -82.4405 170.112 -75.1293 -1303.63 GPRESSAVG: 1166700 743.083 -55.552 179.393 -57.642 518.39 -78.1658 171.365 -82.3371 -1302.44 ENERGY: 1166700 6352.3672 12133.1554 4986.1044 267.2337 -113300.2556 1121.7962 0.7030 0.0000 35441.0239 -52997.8718 310.5122 -88438.8957 -52807.5906 309.4174 -11820.5585 185.6131 455497.2925 -13.0613 -13.6558 SMD 1166800 -11.7176 -11.6998 1.72316 0 0 -556.746 PRESSURE: 1166800 -10952.1 113.626 115.021 113.626 -11648.3 -25.161 120.022 -31.1587 -12704.8 GPRESSURE: 1166800 952.5 -55.2519 104.12 -58.0184 577.091 115.603 168.244 -7.28236 -964.108 PRESSAVG: 1166800 768.833 -10.5041 87.3004 -10.5041 456.642 -14.6679 90.6788 -16.1164 -1261.55 GPRESSAVG: 1166800 765.297 -16.2201 83.8177 -15.291 457.031 -23.0638 86.9762 -12.3574 -1262.96 ENERGY: 1166800 6372.8785 12250.7295 5020.3671 250.4695 -113476.1853 1437.1420 1.5078 0.0000 35270.6502 -52872.4407 309.0195 -88143.0909 -52686.1973 309.4962 -11768.4021 188.4944 454474.0599 -12.0269 -13.5438 SMD 1166900 -12.2303 -11.6787 1.74555 0 0 -558.371 PRESSURE: 1166900 -11654.5 142.761 131.696 142.761 -12289.4 330.865 130.975 324.142 -13857.1 GPRESSURE: 1166900 390 185.494 109.589 202.288 174.61 294.459 -53.874 280.933 -1786.54 PRESSAVG: 1166900 809.956 22.7997 191.852 22.7997 451.788 46.8443 195.555 33.99 -1270.82 GPRESSAVG: 1166900 813.694 25.5652 181.56 25.0018 463.478 52.2151 202.133 25.877 -1264.23 ENERGY: 1166900 6474.9394 12074.8969 5033.5027 234.4524 -113144.1538 932.7873 1.8798 0.0000 35471.3917 -52920.3038 310.7783 -88391.6955 -52728.7741 309.6830 -12600.3451 -407.3108 454569.1443 -3.0240 4.3150 SMD 1167000 -12.3578 -11.556 1.60609 0 0 -548.751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1167000 -11525.3 8.87726 460.384 8.87726 -12138.2 76.8347 448.962 77.6313 -13873.6 GPRESSURE: 1167000 750.921 -68.9324 241.781 18.1605 413.984 37.8187 216.491 37.1567 -1395.13 PRESSAVG: 1167000 825.192 47.2253 135.179 47.2253 431.838 59.3157 129.122 58.4786 -1224.99 GPRESSAVG: 1167000 829.284 53.9991 141.512 45.543 429.4 61.8807 116.837 68.2608 -1222.79 TIMING: 1167000 CPU: 27129.8, 0.0232521/step Wall: 27129.8, 0.0232521/step, 31.216 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1167000 6384.5875 12244.4354 5005.4456 244.3546 -113129.5122 957.4329 1.8848 0.0000 35379.4666 -52911.9048 309.9729 -88291.3714 -52717.6424 309.8258 -12512.3781 -76.7426 455075.2224 10.6817 11.9662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1167000 WRITING COORDINATES TO DCD FILE AT STEP 1167000 WRITING COORDINATES TO RESTART FILE AT STEP 1167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1167000 FINISHED WRITING RESTART VELOCITIES SMD 1167100 -12.5434 -11.4711 1.40224 0 0 -534.657 PRESSURE: 1167100 -12542.8 -78.0429 313.717 -78.0429 -12373.7 387.652 303.308 388.853 -13860.6 GPRESSURE: 1167100 504.596 -28.4162 268.387 -7.66972 145.09 271.489 118.543 119.279 -1045.16 PRESSAVG: 1167100 780.485 -14.9398 175.321 -14.9398 484.117 96.4237 164.222 99.0426 -1226.15 GPRESSAVG: 1167100 770.395 -19.1063 176.622 -12.9683 476.54 93.2483 165.928 97.2845 -1226.11 ENERGY: 1167100 6526.9833 12194.9770 5065.0311 250.0661 -113039.0842 988.2889 1.8039 0.0000 35065.5281 -52946.4057 307.2223 -88011.9339 -52760.2332 309.6308 -12925.6694 -131.8244 454185.3457 12.8175 6.9409 SMD 1167200 -12.5236 -11.6169 1.49046 0 0 -540.857 PRESSURE: 1167200 -12054.2 -312.956 687.424 -312.956 -12226.8 469.682 675.24 476.222 -13811.4 GPRESSURE: 1167200 392.206 -106.565 359.533 -251.101 120.153 185.276 390.873 182.63 -1375.57 PRESSAVG: 1167200 770.138 75.9646 213.055 75.9646 525.934 93.8137 201.595 95.4049 -1269.5 GPRESSAVG: 1167200 768.315 72.2636 210.941 73.8248 514.133 95.5507 206.013 95.5135 -1273.5 ENERGY: 1167200 6456.8685 12193.7893 5012.3844 247.0850 -112987.3057 987.1109 2.0080 0.0000 35149.2747 -52938.7849 307.9561 -88088.0596 -52754.7985 309.3812 -12697.4690 -287.7355 455261.2528 8.8576 2.9828 SMD 1167300 -11.9418 -11.574 1.33605 0 0 -530.198 PRESSURE: 1167300 -11140.3 232.046 534.433 232.046 -10851.8 -47.3578 519.641 -41.9858 -13233.8 GPRESSURE: 1167300 1179.72 215.51 330.741 142.042 1104.09 -72.4161 325.427 12.3332 -828.481 PRESSAVG: 1167300 846.807 188.063 32.7869 188.063 442.719 88.509 20.4627 92.6652 -1249.22 GPRESSAVG: 1167300 845.505 184.457 36.2074 192.106 444.141 85.2451 17.5157 95.1558 -1251.87 ENERGY: 1167300 6378.5568 12076.4485 5047.1169 276.5507 -113483.1575 1404.0923 2.1209 0.0000 35255.4735 -53042.7980 308.8865 -88298.2715 -52853.9104 309.2939 -11741.9517 485.1084 453972.9574 13.4365 12.5906 SMD 1167400 -11.9072 -11.86 1.45256 0 0 -538.362 PRESSURE: 1167400 -11856.7 -87.0984 203.94 -87.0984 -11375.3 99.1793 196.296 99.2082 -13897.6 GPRESSURE: 1167400 456.981 107.826 -0.395466 -46.3014 317.657 226.291 79.1536 281.17 -1749.62 PRESSAVG: 1167400 741.008 157.211 79.2671 157.211 554.592 56.3914 71.4921 52.1819 -1348.11 GPRESSAVG: 1167400 739.679 166.73 73.1459 156.77 554.1 64.5736 73.4552 56.1722 -1346.54 ENERGY: 1167400 6420.7583 12034.8845 4985.8061 259.0162 -113189.7789 1064.9439 0.8960 0.0000 35364.3872 -53059.0867 309.8408 -88423.4739 -52876.9430 308.5994 -12376.5354 -324.9929 455106.2458 -17.5022 -17.5874 SMD 1167500 -11.8904 -11.6692 1.06519 0 0 -511.517 PRESSURE: 1167500 -10998.9 149.566 60.286 149.566 -10803.3 61.6845 52.9757 70.7737 -12823.5 GPRESSURE: 1167500 1136.62 38.9097 152.388 32.6564 739.473 137.176 -118.819 66.535 -1075.93 PRESSAVG: 1167500 777.258 148.794 77.795 148.794 694.807 42.4958 73.6589 45.2265 -1402.59 GPRESSAVG: 1167500 782.104 147.024 72.9378 148.425 698.701 43.4114 72.4991 41.9855 -1406.81 ENERGY: 1167500 6457.8503 12103.7489 4970.7762 251.8076 -113272.5968 1315.4627 0.3676 0.0000 35240.3164 -52932.2671 308.7537 -88172.5836 -52748.0740 309.5052 -11541.9114 266.7209 454145.5688 23.1579 24.6649 SMD 1167600 -11.7241 -11.498 0.972576 0 0 -505.152 PRESSURE: 1167600 -11908.4 83.9631 275.586 83.9631 -11348.9 -237.349 267.377 -226.227 -13264.5 GPRESSURE: 1167600 525.774 -18.8357 92.5548 42.7074 409.65 -319.479 76.5485 -138.438 -1355.15 PRESSAVG: 1167600 660.686 100.567 50.6397 100.567 525.903 38.8714 48.1923 43.2735 -1250.87 GPRESSAVG: 1167600 668.375 82.0715 53.2676 102.89 527.238 24.4913 51.1931 35.9121 -1251.29 ENERGY: 1167600 6422.2662 12222.5768 5007.5970 239.7673 -113098.0198 1046.3670 0.9039 0.0000 35261.9093 -52896.6322 308.9429 -88158.5415 -52712.2358 308.8486 -12173.9537 -139.9086 454829.6278 -21.4268 -18.5600 SMD 1167700 -12.2684 -11.4739 1.02782 0 0 -509.06 PRESSURE: 1167700 -11182.6 -97.9716 259.609 -97.9716 -10989.4 -536.499 254.503 -524.017 -12973.7 GPRESSURE: 1167700 1298.92 85.9137 118.248 4.23645 965.243 -363.907 17.121 -202.191 -784.121 PRESSAVG: 1167700 769.622 155.443 83.8161 155.443 462.661 -53.0567 76.0691 -42.1966 -1236.5 GPRESSAVG: 1167700 762.412 164.728 97.6019 155.812 471.942 -50.684 74.646 -38.6411 -1227.23 ENERGY: 1167700 6436.4944 12054.9676 5014.7183 230.5713 -113403.2581 1471.1682 1.1865 0.0000 35234.9586 -52959.1932 308.7068 -88194.1518 -52774.3674 309.2743 -11715.2236 493.3461 454283.7275 -1.4064 2.3759 SMD 1167800 -12.1831 -11.5524 0.913761 0 0 -501.205 PRESSURE: 1167800 -11560.1 12.4983 406.813 12.4983 -11777.6 15.5829 400.685 30.8713 -13301.5 GPRESSURE: 1167800 797.405 -32.38 215.622 1.1564 402.672 172.343 96.4621 285.649 -1113.04 PRESSAVG: 1167800 739.105 -2.20935 107.819 -2.20935 468.263 -131.142 100.356 -118.38 -1191.2 GPRESSAVG: 1167800 741.297 0.601602 101.422 5.50133 465.957 -120.718 100.403 -103.401 -1194.86 ENERGY: 1167800 6391.4374 12193.6521 5014.5094 258.4744 -113274.7939 1271.4146 1.7700 0.0000 35149.0115 -52994.5246 307.9538 -88143.5361 -52816.9453 309.1587 -12213.0830 29.0123 453679.4523 5.3899 4.1332 SMD 1167900 -11.8205 -11.9674 0.924393 0 0 -502.013 PRESSURE: 1167900 -11522.9 399.636 225.055 399.636 -12325 -236.577 217.423 -228.225 -13575.2 GPRESSURE: 1167900 869.284 141.873 115.686 152.585 29.6594 -141.512 132.976 -55.2536 -1231.9 PRESSAVG: 1167900 776.269 42.9223 143.152 42.9223 520.014 14.563 135.287 26.8907 -1177.83 GPRESSAVG: 1167900 776.707 50.7592 138.086 32.3171 519.323 6.36363 123.863 22.841 -1175.94 ENERGY: 1167900 6415.3848 12232.7759 5000.1961 253.8520 -113276.0856 1224.9425 1.7396 0.0000 35210.0948 -52937.0999 308.4890 -88147.1947 -52756.8221 309.7217 -12474.3551 -110.9846 454422.6600 39.4839 40.0309 SMD 1168000 -12.1474 -11.877 1.04601 0 0 -510.533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1168000 -11725.2 285.806 13.6342 285.806 -12150.6 -332.049 1.69835 -322.337 -13761.9 GPRESSURE: 1168000 698.847 127.951 90.6463 193.351 368.37 -325.471 -78.9601 -431.845 -1377.07 PRESSAVG: 1168000 726.831 101.416 114.751 101.416 463.664 -30.1706 102.461 -24.1351 -1254.08 GPRESSAVG: 1168000 724.812 93.4013 112.323 101.475 466.662 -43.0302 114.659 -37.0295 -1251.09 TIMING: 1168000 CPU: 27153, 0.0232621/step Wall: 27153, 0.0232621/step, 31.2228 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1168000 6565.4259 12166.0821 4941.8624 248.9877 -113732.4398 1434.1107 2.4960 0.0000 35410.9188 -52962.5560 310.2484 -88373.4749 -52787.4554 309.8312 -12545.9190 -103.2832 453523.4105 -21.1936 -19.8719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1168000 WRITING COORDINATES TO DCD FILE AT STEP 1168000 WRITING COORDINATES TO RESTART FILE AT STEP 1168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1168000 FINISHED WRITING RESTART VELOCITIES SMD 1168100 -12.1577 -11.77 0.778627 0 0 -492.024 PRESSURE: 1168100 -11455.5 240.581 19.8788 240.581 -11743.4 -195.54 17.6301 -188.822 -13645.9 GPRESSURE: 1168100 650.699 66.4551 38.1586 123.086 484.757 -28.1309 -33.0447 -147.391 -1359.79 PRESSAVG: 1168100 756.64 108.253 59.4047 108.253 542.256 -47.2156 52.9038 -40.2186 -1282.42 GPRESSAVG: 1168100 753.25 109.634 56.2303 113.188 541.69 -39.8076 55.6637 -33.4942 -1291.12 ENERGY: 1168100 6409.5290 12211.6930 5026.2113 247.1546 -113221.6444 1201.6119 0.8133 0.0000 35072.8338 -53051.7975 307.2864 -88124.6313 -52860.3759 309.5214 -12281.5666 -74.7777 454477.2618 5.4921 1.2737 SMD 1168200 -11.972 -11.7189 1.02371 0 0 -509.122 PRESSURE: 1168200 -12046.4 82.1262 -216.76 82.1262 -11620.6 -107.243 -219.6 -100.02 -13181.7 GPRESSURE: 1168200 527.385 38.1684 -97.0763 46.5348 660.386 -82.2997 -64.507 -153.233 -1246.08 PRESSAVG: 1168200 668.769 77.7412 74.5688 77.7412 540.492 -67.4199 71.6858 -60.1737 -1183.37 GPRESSAVG: 1168200 683.905 73.9646 89.7121 72.206 529.048 -65.5791 70.0623 -52.9523 -1182.5 ENERGY: 1168200 6299.6879 12138.0274 5070.3996 239.9323 -113136.6408 1253.6040 2.0354 0.0000 35111.7430 -53021.2112 307.6273 -88132.9542 -52829.1237 308.9822 -12282.8786 -19.4355 453853.6872 8.6320 10.1507 LDB: ============= START OF LOAD BALANCING ============== 27202.2 LDB: ============== END OF LOAD BALANCING =============== 27202.2 SMD 1168300 -11.9405 -12.169 1.02917 0 0 -509.571 PRESSURE: 1168300 -11587.7 -159.586 -229.98 -159.586 -12015.7 -16.2727 -226.93 -21.8801 -13159.9 GPRESSURE: 1168300 766.085 16.8318 42.8279 -25.9415 277.479 -6.70542 133.669 51.419 -1171.49 PRESSAVG: 1168300 653.653 101.871 20.9418 101.871 537.263 -68.9846 19.1555 -66.6617 -1217.82 GPRESSAVG: 1168300 644.166 105.44 27.9437 106.62 538.888 -67.751 21.4262 -78.2794 -1218.05 ENERGY: 1168300 6357.7610 12067.5559 5058.6291 253.8335 -113276.3999 1275.0913 1.3751 0.0000 35157.7737 -53104.3803 308.0305 -88262.1540 -52915.0749 308.1099 -12254.4419 -42.6403 454058.3343 -8.9672 -11.6653 LDB: ============= START OF LOAD BALANCING ============== 27204.5 LDB: TIME 27204.5 LOAD: AVG 1.53392 MAX 1.57452 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2533 LDB: TIME 27204.5 LOAD: AVG 1.53392 MAX 1.57452 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2533 LDB: ============== END OF LOAD BALANCING =============== 27204.5 SMD 1168400 -11.9622 -12.0275 1.44412 0 0 -538.47 PRESSURE: 1168400 -10939.1 -24.1444 6.36732 -24.1444 -11219.5 -399.595 0.90832 -400.325 -12827 GPRESSURE: 1168400 1121.93 50.39 -19.4682 54.6131 813.455 -480.924 47.6821 -288.311 -584.804 PRESSAVG: 1168400 688.08 49.6139 47.9851 49.6139 473.557 -149.247 41.5928 -150.62 -1152.65 GPRESSAVG: 1168400 689.921 52.5552 28.6499 42.1561 475.822 -140.85 37.7874 -152.897 -1154.38 ENERGY: 1168400 6265.1948 12253.7449 5001.4064 241.9546 -113433.2870 1297.6895 1.7409 0.0000 35250.3394 -53121.2165 308.8416 -88371.5559 -52933.2561 308.7198 -11661.9032 450.1930 454569.4126 2.9971 3.7893 SMD 1168500 -12.3448 -11.9853 1.3475 0 0 -531.827 PRESSURE: 1168500 -11697.8 -243.642 -152.378 -243.642 -11407.9 -242.379 -159.267 -239.597 -13701.4 GPRESSURE: 1168500 342.221 -114.242 106.781 -123.698 539.151 -176.012 -73.2817 -293.567 -1755.02 PRESSAVG: 1168500 749.214 89.4398 25.4165 89.4398 473.123 -33.5446 21.9198 -32.7594 -1256.66 GPRESSAVG: 1168500 746.657 90.8175 31.4045 96.2198 474.479 -35.2874 15.1706 -26.7423 -1248.25 ENERGY: 1168500 6355.0816 12265.1574 4985.6779 253.4843 -113145.9805 957.5518 1.1111 0.0000 35190.9476 -53136.9687 308.3212 -88327.9164 -52947.2615 308.6693 -12269.0327 -291.2144 456321.1191 -11.4419 -9.0378 SMD 1168600 -12.4088 -11.7593 1.58579 0 0 -548.453 PRESSURE: 1168600 -11523.6 162.777 -128.798 162.777 -11298.3 -303.169 -145.528 -293.872 -13675.3 GPRESSURE: 1168600 800.925 -16.6637 -43.41 113.911 637.25 -88.075 -65.4291 -164.865 -1442.67 PRESSAVG: 1168600 800.92 66.5357 -32.3913 66.5357 546.682 -52.414 -44.4457 -46.0653 -1325.5 GPRESSAVG: 1168600 800.427 56.2708 -35.5453 63.9151 547.635 -65.6013 -34.4867 -39.5215 -1327.41 ENERGY: 1168600 6355.2496 12137.4987 5007.0570 241.6792 -113045.5961 1072.3392 1.5649 0.0000 35140.2098 -53089.9978 307.8767 -88230.2076 -52906.6611 307.9557 -12165.7071 -1.4995 455040.2816 7.3668 6.8824 SMD 1168700 -12.385 -11.4788 1.75412 0 0 -560.218 PRESSURE: 1168700 -11340.4 11.8855 501.491 11.8855 -11276 -394.116 492.15 -385.111 -13274.8 GPRESSURE: 1168700 805.29 -67.2474 198.689 63.7925 744.336 -236.028 17.4405 -196.555 -916.333 PRESSAVG: 1168700 817.004 -7.51078 46.8886 -7.51078 467.266 -101.505 34.1424 -95.7849 -1271.33 GPRESSAVG: 1168700 809.81 -4.63064 46.2976 -23.4308 467.99 -106.012 25.4323 -100.307 -1272.43 ENERGY: 1168700 6336.7821 12121.5207 5047.5834 242.2770 -113209.6761 1085.2421 1.1636 0.0000 35232.3045 -53142.8028 308.6835 -88375.1073 -52951.0161 309.2246 -11963.6958 211.0978 454622.2497 4.3124 1.7908 SMD 1168800 -12.5135 -11.5194 1.45505 0 0 -539.508 PRESSURE: 1168800 -11261.1 19.8879 182.196 19.8879 -11713.9 125.792 164.97 133.962 -13703.3 GPRESSURE: 1168800 635.971 -111.593 91.7476 -103.933 459.325 353.766 -64.4322 292.317 -1483.41 PRESSAVG: 1168800 737.508 -3.85907 -39.2504 -3.85907 511.297 -115.283 -53.2729 -105.33 -1285.65 GPRESSAVG: 1168800 744.596 -9.31427 -41.787 19.205 505.053 -101.389 -48.2877 -111.888 -1283.92 ENERGY: 1168800 6301.2840 12264.4051 5063.0053 243.5098 -113148.5842 1061.2966 1.4586 0.0000 35117.8641 -53095.7607 307.6809 -88213.6247 -52912.7619 308.2949 -12226.1100 -129.3703 455613.0592 -12.2819 -11.4230 SMD 1168900 -12.4129 -11.3668 1.14997 0 0 -518.381 PRESSURE: 1168900 -11194.8 338.556 -68.5491 338.556 -11875.5 -164.626 -77.7015 -156.237 -13285 GPRESSURE: 1168900 632.94 176.594 -24.83 80.2773 467.989 78.2983 78.5753 -56.9015 -1102.3 PRESSAVG: 1168900 880.787 45.8567 8.69205 45.8567 565.264 13.9606 -3.9152 20.9547 -1373.09 GPRESSAVG: 1168900 882.921 50.3142 17.7286 48.7776 579.599 17.6739 -0.0623349 27.2291 -1378.11 ENERGY: 1168900 6407.1522 12123.7355 4997.1301 253.8552 -113267.7011 1034.2548 1.7972 0.0000 35337.8839 -53111.8921 309.6086 -88449.7760 -52927.2088 309.1522 -12118.4324 -0.4569 454912.0326 24.3220 28.1371 SMD 1169000 -12.5075 -11.4488 1.40603 0 0 -536.241 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1169000 -11353.5 228.322 66.6079 228.322 -11766.8 42.6382 60.0142 53.2741 -13187.3 GPRESSURE: 1169000 742.822 99.3434 56.0587 -66.426 285.176 93.1752 111.998 -222.572 -1181.16 PRESSAVG: 1169000 887.563 18.5284 110.922 18.5284 505.489 -2.25874 104.828 8.01278 -1346.54 GPRESSAVG: 1169000 878.134 14.6526 109.74 13.2001 498.56 -1.00189 97.67 1.8905 -1342.98 TIMING: 1169000 CPU: 27176.5, 0.0234418/step Wall: 27176.5, 0.0234418/step, 31.4576 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1169000 6337.8469 12240.7240 5030.7602 252.1426 -113045.4061 958.0402 1.1747 0.0000 35119.6496 -53105.0680 307.6965 -88224.7175 -52924.5280 308.7059 -12102.5433 -51.0546 455448.7236 15.5033 11.2382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1169000 WRITING COORDINATES TO DCD FILE AT STEP 1169000 WRITING COORDINATES TO RESTART FILE AT STEP 1169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1169000 FINISHED WRITING RESTART VELOCITIES SMD 1169100 -11.7533 -11.8387 1.55811 0 0 -546.877 PRESSURE: 1169100 -11537.3 -47.0159 248.769 -47.0159 -11224.5 197.651 234.529 214.039 -13080.9 GPRESSURE: 1169100 1012.09 -116.527 243.194 24.3289 951.544 124.899 144.075 325.411 -996.045 PRESSAVG: 1169100 845.372 52.2202 103.228 52.2202 521.696 42.8146 90.5397 55.8411 -1438.39 GPRESSAVG: 1169100 854.54 52.2788 102.101 44.5648 521.942 43.7638 87.906 57.8783 -1428.35 ENERGY: 1169100 6404.6099 12257.9806 4988.8533 236.8498 -113570.1878 1326.6494 1.3043 0.0000 35320.0535 -53033.8869 309.4523 -88353.9404 -52845.8367 309.8142 -11947.5861 322.5304 454169.5121 -23.7729 -17.2881 SMD 1169200 -12.0018 -11.738 1.81281 0 0 -564.643 PRESSURE: 1169200 -11340.7 -64.145 175.669 -64.145 -11842.1 -182.659 168.887 -155.734 -13871.2 GPRESSURE: 1169200 859.238 28.5071 131.663 69.5227 287.595 62.5299 42.7192 78.5623 -1793.37 PRESSAVG: 1169200 770.314 55.7629 193.014 55.7629 557.755 -33.836 186.898 -15.6569 -1352.78 GPRESSAVG: 1169200 772.641 73.2989 183.271 58.8515 552.735 -40.6323 191.852 -6.40199 -1362.26 ENERGY: 1169200 6420.9457 12159.8766 5038.9050 256.8851 -112993.2079 919.3500 2.2671 0.0000 35119.2527 -53075.7258 307.6931 -88194.9785 -52888.4518 309.0376 -12351.3365 -215.5134 456162.9882 -8.2368 -12.2932 SMD 1169300 -12.3187 -11.9646 1.5912 0 0 -549.315 PRESSURE: 1169300 -11841.7 441.157 421.007 441.157 -11717.5 -185.466 415.015 -154.98 -13794.3 GPRESSURE: 1169300 501.189 327.009 329.02 111.831 565.577 41.4164 378.39 -31.1922 -1192.39 PRESSAVG: 1169300 738.783 56.9944 202.292 56.9944 527.096 95.7709 193.38 124.495 -1192.96 GPRESSAVG: 1169300 734.78 52.5654 207.439 61.2772 524.05 102.908 194.054 112.842 -1192.83 ENERGY: 1169300 6397.2240 12297.7333 4988.1454 250.9005 -113588.9937 1348.8142 2.4495 0.0000 35285.9324 -53017.7944 309.1534 -88303.7268 -52836.8451 309.2334 -12451.1633 -41.8748 456161.5280 24.3070 21.9994 SMD 1169400 -12.1764 -11.9373 1.82579 0 0 -565.684 PRESSURE: 1169400 -11590.2 113.759 -143.318 113.759 -12074.3 -365.999 -156.105 -322.462 -13352.1 GPRESSURE: 1169400 631.036 -47.3323 -84.4583 65.4263 13.6707 -204.398 -101.539 -96.188 -990.219 PRESSAVG: 1169400 697.717 40.8695 87.038 40.8695 460.54 61.2802 76.1777 101.268 -1224.53 GPRESSAVG: 1169400 696.632 34.386 85.567 39.7175 462.423 61.6943 83.0708 106.962 -1223.73 ENERGY: 1169400 6444.1232 12227.8830 4964.3939 244.7179 -113214.0356 1097.2866 3.8589 0.0000 35153.1384 -53078.6338 307.9899 -88231.7722 -52896.7726 309.5424 -12338.8816 -115.1707 456078.1923 -22.0915 -21.5586 SMD 1169500 -12.0237 -12.0762 1.57827 0 0 -548.556 PRESSURE: 1169500 -11511.6 -76.7455 290.539 -76.7455 -12025.2 -120.447 268.059 -82.7988 -14068 GPRESSURE: 1169500 528.906 -82.3338 -82.5609 -59.1106 282.624 120.827 4.35902 -34.1295 -1845.32 PRESSAVG: 1169500 759.074 -23.4289 80.5558 -23.4289 453.427 45.2342 60.4136 88.1516 -1166.62 GPRESSAVG: 1169500 758.159 -23.3798 83.9467 -26.9736 452.214 33.6036 57.758 79.4512 -1171.24 ENERGY: 1169500 6398.9150 12062.3871 4997.7558 246.9401 -113215.1296 1151.3632 3.0903 0.0000 35260.7366 -53093.9415 308.9326 -88354.6781 -52907.1310 308.6810 -12534.9406 -344.5970 455749.1622 15.2924 13.0448 SMD 1169600 -12.2757 -12.0418 1.45787 0 0 -540.26 PRESSURE: 1169600 -10919.9 -195.264 237.441 -195.264 -11568.4 -199.694 222.03 -162.572 -12849.1 GPRESSURE: 1169600 1076.65 160.986 265.845 73.275 758.61 -148.473 83.4324 -216.194 -683.736 PRESSAVG: 1169600 759.628 72.1857 88.8858 72.1857 496.57 168.965 70.105 203.879 -1249.36 GPRESSAVG: 1169600 753.517 63.8042 86.1007 81.336 508.042 176.709 70.7451 204.871 -1248.47 ENERGY: 1169600 6324.4718 12113.7021 5033.2360 244.6703 -113293.4256 1284.2164 2.6257 0.0000 35153.9204 -53136.5830 307.9968 -88290.5034 -52956.3985 308.3979 -11779.1278 383.8414 455495.3321 2.2796 4.3616 SMD 1169700 -12.2152 -12.0049 1.52298 0 0 -544.853 PRESSURE: 1169700 -11595.5 -114.09 250.423 -114.09 -11997.8 16.266 243.578 46.359 -13934 GPRESSURE: 1169700 384.608 156.061 470.655 -39.1227 133.697 -131.073 326.644 -114.523 -1783.91 PRESSAVG: 1169700 683.657 29.6676 21.8346 29.6676 517.685 55.8577 9.10464 91.3692 -1252.3 GPRESSAVG: 1169700 690.33 39.7174 30.1925 19.2224 516.275 54.1896 8.68345 94.3426 -1248.23 ENERGY: 1169700 6313.8044 12167.0923 4985.3280 251.4316 -113318.1173 1026.1326 2.0528 0.0000 35358.8385 -53213.4372 309.7922 -88572.2757 -53019.7362 308.7449 -12509.1052 -421.8690 455778.6899 -16.9867 -13.8746 SMD 1169800 -12.5353 -12.0207 1.31326 0 0 -530.351 PRESSURE: 1169800 -11266.1 308.718 -219.792 308.718 -11943.8 171.652 -237.631 196.617 -13191.1 GPRESSURE: 1169800 865.294 342.825 40.2813 256.075 467.837 184.048 47.2671 185.043 -1089.65 PRESSAVG: 1169800 722.328 -110.726 45.8668 -110.726 530.178 123.837 37.6956 153.083 -1166.75 GPRESSAVG: 1169800 723.071 -114.104 41.1282 -108.2 527.768 122.548 26.5884 153.619 -1168.84 ENERGY: 1169800 6290.2157 12122.2990 5047.6551 263.9583 -113584.4506 1353.9992 2.6640 0.0000 35343.7586 -53159.9007 309.6600 -88503.6593 -52975.3488 309.1352 -12133.6592 81.1613 455453.1094 28.5840 27.3347 SMD 1169900 -12.5319 -11.6387 1.20444 0 0 -522.86 PRESSURE: 1169900 -11254.5 -184.617 -205.083 -184.617 -11447.9 -129.891 -216.871 -104.284 -12533.6 GPRESSURE: 1169900 1382.71 -181.902 -110.217 -96.8812 935.155 45.5079 19.4647 140.722 -504.276 PRESSAVG: 1169900 700.365 15.3018 -72.857 15.3018 432.55 11.723 -90.2353 35.6947 -1159.11 GPRESSAVG: 1169900 706.603 19.0402 -67.1795 17.1878 422.142 17.9431 -89.5917 31.0071 -1151.46 ENERGY: 1169900 6354.6547 12160.4614 5000.5384 239.3247 -113716.2489 1650.7133 2.6342 0.0000 35215.6022 -53092.3200 308.5372 -88307.9222 -52910.8327 308.5325 -11745.3221 604.5288 455969.7038 -8.7321 -7.5705 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1170000 -12.6038 -11.7821 0.805013 0 0 -495.178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1170000 -12151 -228.268 -162.364 -228.268 -12250.3 238.165 -164.583 255.54 -13767.4 GPRESSURE: 1170000 382.773 -280.375 -264.11 -298.246 126.729 83.9902 -302.171 233.304 -1855.29 PRESSAVG: 1170000 693.051 24.0721 112.939 24.0721 540.553 116.534 107.009 140.56 -1193.64 GPRESSAVG: 1170000 690.02 9.65746 103.216 25.1172 542.75 108.212 110.664 154.849 -1199.76 TIMING: 1170000 CPU: 27199.8, 0.0233596/step Wall: 27199.8, 0.0233596/step, 31.3408 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170000 6509.5804 12087.8683 5045.0585 253.8092 -113019.9640 977.5302 2.5766 0.0000 35133.0472 -53010.4937 307.8139 -88143.5409 -52830.5285 309.5001 -12722.9185 -448.5953 457340.5800 13.3198 11.0019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1170000 WRITING COORDINATES TO DCD FILE AT STEP 1170000 WRITING COORDINATES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART VELOCITIES SMD 1170100 -12.4402 -11.4758 1.19825 0 0 -522.569 PRESSURE: 1170100 -11996.6 162.333 -17.7716 162.333 -11765.2 -5.52528 -20.4031 7.67183 -13632.8 GPRESSURE: 1170100 400.086 -11.6921 -22.6839 39.7666 385.329 -179.823 169.809 -149.227 -1348.29 PRESSAVG: 1170100 784.783 0.415622 71.1157 0.415623 557.227 -9.47954 66.4888 6.82805 -1279.97 GPRESSAVG: 1170100 772.491 -1.1259 71.7055 8.71723 557.692 -9.62884 75.2205 -2.73613 -1286.12 ENERGY: 1170100 6428.4915 12210.4236 5031.1560 253.9088 -113145.5451 945.8482 2.8525 0.0000 35187.1550 -53085.7095 308.2880 -88272.8645 -52898.6215 308.6321 -12464.8618 -187.6258 456801.4941 20.6811 14.6871 SMD 1170200 -12.3653 -11.58 1.29651 0 0 -529.466 PRESSURE: 1170200 -11377.6 -119.497 -206.281 -119.497 -11983.8 276.251 -213.751 294.669 -13649.5 GPRESSURE: 1170200 809.221 -154.346 -109.761 -264.216 353.934 111.396 -7.42377 303.698 -1167.41 PRESSAVG: 1170200 708.986 34.4771 -46.2834 34.4771 435.376 -11.1197 -50.7017 3.72212 -1161.1 GPRESSAVG: 1170200 715.066 44.5501 -42.1749 32.0159 441.508 -9.67459 -59.0274 9.18614 -1161.05 ENERGY: 1170200 6425.1351 12201.8784 5079.2725 258.1186 -113593.4323 1287.7586 2.8712 0.0000 35277.0995 -53061.2984 309.0760 -88338.3979 -52873.3212 308.8587 -12336.9747 -1.4174 455640.9007 -5.5777 -1.4911 SMD 1170300 -12.3135 -11.8288 1.41611 0 0 -537.845 PRESSURE: 1170300 -10717.4 112.04 115.41 112.04 -11535.2 23.8724 100.562 44.1123 -12905.7 GPRESSURE: 1170300 1189.38 111.875 0.784171 35.0828 640.922 193.959 46.3586 52.3318 -1140.24 PRESSAVG: 1170300 809.357 -50.6516 59.0192 -50.6516 416.628 61.0162 47.4949 81.5792 -1225.79 GPRESSAVG: 1170300 809.243 -45.9558 55.4268 -64.9431 410.658 69.1288 55.8568 66.8923 -1220.27 ENERGY: 1170300 6272.2408 12225.0895 5019.5562 253.0691 -113202.1748 1230.4491 3.2379 0.0000 35062.7213 -53135.8110 307.1978 -88198.5322 -52949.5127 308.1950 -11719.4054 230.0212 456558.6371 0.0635 -0.1246 SMD 1170400 -11.8476 -12.0512 1.59902 0 0 -550.622 PRESSURE: 1170400 -11476.3 -76.1082 338.78 -76.1082 -12065.5 -99.6717 314.52 -93.5094 -13274.9 GPRESSURE: 1170400 844.199 -55.7573 255.532 -286.872 411.392 51.4112 196.51 -137.629 -1358.34 PRESSAVG: 1170400 867.733 -68.7199 96.5632 -68.7199 322.912 78.3174 76.2256 93.8256 -1060.17 GPRESSAVG: 1170400 873.872 -66.4824 104.452 -66.9742 330.253 70.3642 68.1451 111.884 -1064.19 ENERGY: 1170400 6347.6875 12102.6275 5032.1572 244.4548 -113632.7813 1419.3871 3.4689 0.0000 35296.4212 -53186.5770 309.2453 -88482.9982 -52996.3066 307.7870 -12272.2459 -34.2485 456105.9598 43.4920 46.6434 SMD 1170500 -11.9889 -12.0905 1.32119 0 0 -531.389 PRESSURE: 1170500 -11140.5 60.166 47.2083 60.166 -11614.6 264.93 13.1244 274.73 -13783.6 GPRESSURE: 1170500 1097.38 -68.3009 142.184 -38.6718 738.415 262.466 159.089 145.443 -1576.52 PRESSAVG: 1170500 811.232 -55.8701 63.3413 -55.8701 467.519 -19.1118 30.9519 -9.60431 -1276.13 GPRESSAVG: 1170500 807.198 -54.988 56.3369 -53.5417 464.561 -19.3093 35.6585 -20.5523 -1274.56 ENERGY: 1170500 6379.9525 12236.2726 5048.0674 251.5943 -113438.3159 1283.2988 3.8602 0.0000 35088.8273 -53146.4430 307.4265 -88235.2702 -52960.2240 307.7222 -12179.5354 86.4256 456736.6636 0.8742 -0.9324 SMD 1170600 -11.924 -11.9647 1.43389 0 0 -539.289 PRESSURE: 1170600 -11595.4 -454.094 300.388 -454.094 -11416.8 -291.394 269.756 -280.293 -12947.4 GPRESSURE: 1170600 896.963 -156.2 383.925 -322.89 878.427 67.4082 260.658 -139.784 -867.286 PRESSAVG: 1170600 784.927 -46.927 157.021 -46.927 511.811 -36.587 124.309 -26.6196 -1231.63 GPRESSAVG: 1170600 786.153 -47.1046 160.646 -35.3713 512.179 -38.9149 117.039 -24.4242 -1226.51 ENERGY: 1170600 6422.0970 12126.6825 5007.3518 238.8921 -113551.8002 1411.3015 3.5813 0.0000 35204.0711 -53137.8229 308.4362 -88341.8940 -52958.8849 308.1590 -11986.5587 302.7015 456075.9252 21.7024 23.9409 SMD 1170700 -11.8446 -11.9972 1.48972 0 0 -543.237 PRESSURE: 1170700 -11635.6 -190.195 568.423 -190.195 -11678.7 -201.545 547.88 -198.368 -13566.6 GPRESSURE: 1170700 760.119 -68.4045 515.631 -128.383 519.136 -172.951 475.326 -64.5682 -1315.92 PRESSAVG: 1170700 735.508 -41.1392 116.29 -41.1392 598.287 -20.7053 91.8362 -13.2801 -1375.77 GPRESSAVG: 1170700 733.561 -41.498 115.307 -47.2129 603.671 -14.5427 94.4679 -8.02543 -1383.64 ENERGY: 1170700 6447.2187 12244.7502 5006.1459 252.9107 -113331.4896 1137.8877 2.8460 0.0000 35138.9363 -53100.7941 307.8655 -88239.7304 -52916.9247 309.0873 -12293.6438 -12.2202 455506.1341 -13.9932 -15.4686 SMD 1170800 -12.1261 -11.9701 1.43117 0 0 -539.238 PRESSURE: 1170800 -11406.8 -382.442 -4.67777 -382.442 -11015.1 -406.002 -33.1336 -396.262 -13392 GPRESSURE: 1170800 897.74 -187.941 31.7552 -144.711 1318.04 -100.577 235.723 -99.1212 -975.499 PRESSAVG: 1170800 755.873 3.91887 92.3966 3.91887 557.119 -59.1693 68.6733 -56.8141 -1277.29 GPRESSAVG: 1170800 757.634 10.4178 98.6741 8.94196 550.003 -66.2448 71.1321 -66.7867 -1272.2 ENERGY: 1170800 6347.8981 12228.8047 5007.0623 263.2377 -113311.5479 1166.1001 3.0265 0.0000 35074.6374 -53220.7811 307.3022 -88295.4185 -53036.9023 308.3230 -11937.9837 413.4259 455159.2835 11.8998 11.8117 SMD 1170900 -11.9504 -11.7765 1.31964 0 0 -531.559 PRESSURE: 1170900 -11640.2 -469.545 83.7116 -469.545 -12118.7 -265.624 63.2034 -259.474 -13524.9 GPRESSURE: 1170900 674.449 -18.898 153.381 -28.8884 424.45 -160.998 117.204 -36.7886 -1181.74 PRESSAVG: 1170900 781.983 -65.8867 12.8686 -65.8867 470.593 -55.0582 -11.5866 -47.0756 -1257.15 GPRESSAVG: 1170900 781.068 -70.8504 5.03232 -67.4686 478.806 -49.2389 -12.3132 -41.6459 -1254.5 ENERGY: 1170900 6457.8555 12174.9421 5037.8441 259.0660 -113282.8134 1145.7611 3.0533 0.0000 35001.8363 -53202.4552 306.6643 -88204.2915 -53020.9721 308.4233 -12427.9150 -27.6133 455274.9114 -1.5241 1.7902 SMD 1171000 -12.2264 -11.8797 1.28888 0 0 -529.491 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1171000 -11138.8 -359.517 131.003 -359.517 -11369.8 -72.1687 119.576 -62.9556 -13759.7 GPRESSURE: 1171000 1298.73 -108.253 143.384 -149.051 906.715 196.329 180.034 -87.6143 -1204.49 PRESSAVG: 1171000 813.524 -14.1173 125.523 -14.1173 522.069 68.735 106.536 75.2078 -1290.54 GPRESSAVG: 1171000 807.289 -21.8915 122.97 -17.1759 515.069 65.7857 102.819 74.4957 -1295.39 TIMING: 1171000 CPU: 27223.4, 0.0235654/step Wall: 27223.4, 0.0235654/step, 31.6103 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1171000 6403.2578 12238.6914 5101.4623 262.9458 -113476.1672 1223.0545 1.3086 0.0000 35027.6690 -53217.7778 306.8907 -88245.4468 -53033.9259 308.3301 -12089.4571 333.6514 455426.1602 15.0162 8.9902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1171000 WRITING COORDINATES TO DCD FILE AT STEP 1171000 WRITING COORDINATES TO RESTART FILE AT STEP 1171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1171000 FINISHED WRITING RESTART VELOCITIES SMD 1171100 -11.9732 -11.4011 1.68047 0 0 -556.768 PRESSURE: 1171100 -11378.4 -60.3393 -56.343 -60.3393 -11813.5 22.525 -60.0688 30.2649 -13611.4 GPRESSURE: 1171100 908.243 99.4466 -7.0849 113.71 264.798 34.7899 -23.7198 -134.604 -1392.6 PRESSAVG: 1171100 798.323 -54.3838 24.6167 -54.3838 478.976 83.3932 21.5658 91.2398 -1233.88 GPRESSAVG: 1171100 796.951 -50.6149 33.201 -53.7861 475.139 83.8138 24.6974 99.5298 -1231.33 ENERGY: 1171100 6372.5999 12491.5437 5041.2303 249.8846 -113457.5758 1205.4047 2.0503 0.0000 34967.6638 -53127.1986 306.3649 -88094.8624 -52945.4787 308.7915 -12267.7770 -73.1866 456608.1654 14.4747 13.5863 SMD 1171200 -12.2616 -12.1175 1.30959 0 0 -531.069 PRESSURE: 1171200 -11395.6 -315.358 195.313 -315.358 -11818.1 38.2743 184.438 40.5026 -13521.3 GPRESSURE: 1171200 741.303 -276.924 230.898 -132.703 182.097 -53.805 385.008 -78.8415 -1591.9 PRESSAVG: 1171200 780.287 -131.099 170.174 -131.099 549.425 8.11965 158.307 15.4384 -1345.82 GPRESSAVG: 1171200 778.536 -128.168 163.656 -123.909 553.872 2.94837 161.614 4.29494 -1352.84 ENERGY: 1171200 6354.1326 12368.3529 5061.8854 243.7174 -113185.9714 1081.9097 1.9743 0.0000 34866.8632 -53207.1359 305.4818 -88073.9991 -53023.9053 307.9981 -12245.0092 -222.8319 456772.4564 -5.3697 -6.8097 SMD 1171300 -12.0809 -11.7225 1.22699 0 0 -525.399 PRESSURE: 1171300 -11527.6 -352.315 199.04 -352.315 -11454.5 363.654 192.874 352.718 -13855.2 GPRESSURE: 1171300 544.709 -86.3058 121.672 -141.729 513.167 373.271 215.815 332.123 -1550.02 PRESSAVG: 1171300 757.566 -14.9631 92.793 -14.9631 579.401 161.204 82.4126 156.295 -1319.71 GPRESSAVG: 1171300 760.28 -18.7336 85.5053 -16.6888 575.223 174.644 89.1839 149.498 -1308.3 ENERGY: 1171300 6426.0672 12111.8188 4973.0964 248.7282 -113299.8536 1059.1122 1.6975 0.0000 35219.7243 -53259.6090 308.5733 -88479.3333 -53077.9128 307.9875 -12279.1199 -164.0466 455151.3983 5.7533 9.0687 SMD 1171400 -12.3904 -11.632 1.36238 0 0 -534.876 PRESSURE: 1171400 -11446.9 -258.659 152.412 -258.659 -11690.5 -108.433 146.534 -114.131 -13060.2 GPRESSURE: 1171400 757.243 -62.1602 62.1886 -103.424 444.845 51.6361 42.2341 -76.6558 -1201.18 PRESSAVG: 1171400 862.978 -32.5945 145.466 -32.5945 554.094 182.227 140.203 173.041 -1343.3 GPRESSAVG: 1171400 862.196 -33.4547 152.409 -36.223 562.518 170.599 129.677 180.698 -1340.9 ENERGY: 1171400 6381.1829 12105.2371 4986.3888 272.2705 -113282.9767 959.0250 0.9540 0.0000 35286.7988 -53291.1197 309.1610 -88577.9185 -53106.8810 308.4374 -12065.8884 0.3028 455060.9319 24.5924 27.9375 SMD 1171500 -12.6166 -11.6336 1.01448 0 0 -510.773 PRESSURE: 1171500 -11585.3 -57.3567 120.67 -57.3567 -11808.4 397.683 113.36 393.838 -13262.4 GPRESSURE: 1171500 756.668 -113.471 -102.123 108.955 343.56 183.384 -144.444 280.333 -1437.46 PRESSAVG: 1171500 703.709 1.69 115.921 1.69 427.772 57.162 110.024 52.6596 -1113.89 GPRESSAVG: 1171500 715.129 4.94978 113.327 -2.94832 430.014 60.5745 99.526 51.001 -1122.54 ENERGY: 1171500 6425.5023 12176.4699 4946.4966 245.5369 -113399.5949 1221.1660 0.5332 0.0000 35044.3879 -53339.5022 307.0371 -88383.8900 -53154.1534 308.4392 -12218.6606 -112.4124 455901.6909 5.8630 7.5357 SMD 1171600 -12.5721 -11.5125 1.48898 0 0 -543.811 PRESSURE: 1171600 -11851.5 -2.54176 559.194 -2.54176 -12159.7 151.491 550.219 148.117 -13978.9 GPRESSURE: 1171600 489.787 -114.088 265.784 32.8669 358.345 120.276 282.816 117.792 -1648.7 PRESSAVG: 1171600 786.764 51.8271 211.547 51.8271 542.703 99.9358 205.435 96.6314 -1194.98 GPRESSAVG: 1171600 786.059 35.9185 221.42 54.4758 541.418 100.05 214.722 108.715 -1195.12 ENERGY: 1171600 6405.3039 12170.7801 5022.5200 244.1456 -113494.5151 1315.2325 0.5665 0.0000 35007.0950 -53328.8715 306.7104 -88335.9665 -53138.8546 308.2974 -12663.3372 -266.8541 455107.5501 44.8272 44.1191 SMD 1171700 -12.6573 -11.3411 0.981874 0 0 -508.647 PRESSURE: 1171700 -11618.7 -134.987 430.096 -134.987 -11827.9 114.716 426.157 106.196 -13711.8 GPRESSURE: 1171700 780.754 1.45014 121.63 -27.0206 525.126 205.235 -35.6688 -69.6228 -1404.44 PRESSAVG: 1171700 879.059 45.5544 213.875 45.5544 515.397 54.6784 206.112 45.6079 -1386.81 GPRESSAVG: 1171700 879.161 61.8423 207.225 45.9051 512.241 55.5705 212.377 46.8173 -1393.02 ENERGY: 1171700 6383.5778 12177.1149 4914.6016 243.9301 -113414.4068 1089.4617 0.9312 0.0000 35201.7693 -53403.0202 308.4160 -88604.7895 -53216.9971 308.1038 -12386.1254 -32.8525 454659.0350 2.5485 -0.5387 SMD 1171800 -11.9911 -11.6621 1.59472 0 0 -551.297 PRESSURE: 1171800 -10221.4 278.014 871.026 278.014 -11196.2 -160.73 869.268 -173.362 -12901.8 GPRESSURE: 1171800 1597.16 3.30509 588.948 273.4 1046.31 -33.5428 544.015 121.791 -528.28 PRESSAVG: 1171800 814.829 40.881 210.728 40.881 450.483 110.1 209.386 99.0924 -1280.82 GPRESSAVG: 1171800 803.854 35.3161 211.395 46.2286 449.482 121.364 208.614 90.8333 -1268.6 ENERGY: 1171800 6310.2305 12251.3729 5013.4517 239.7521 -113877.4227 1566.4026 1.8432 0.0000 35012.4545 -53481.9152 306.7574 -88494.3698 -53301.3202 307.3639 -11439.8141 705.0632 454117.5802 -5.1694 -5.0889 SMD 1171900 -11.513 -11.5718 1.52428 0 0 -546.472 PRESSURE: 1171900 -11740.6 -204.876 536.971 -204.876 -11631.5 -144.027 536.421 -155.431 -13345.4 GPRESSURE: 1171900 375.645 3.56919 235.603 -278.347 473.097 96.0517 322.608 74.3145 -1265.6 PRESSAVG: 1171900 730.318 -12.8484 257.921 -12.8484 591.395 44.357 254.614 32.8912 -1312.38 GPRESSAVG: 1171900 735.707 -7.25706 258.497 -26.363 590.922 35.6514 255.176 45.8287 -1313.54 ENERGY: 1171900 6397.8058 12144.2093 5040.5509 234.0606 -113458.9401 1184.6185 2.0578 0.0000 34995.5230 -53460.1142 306.6090 -88455.6372 -53279.0874 307.9490 -12239.1770 -138.9526 455636.4539 3.1125 4.3631 SMD 1172000 -11.7583 -11.5147 1.29186 0 0 -530.393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1172000 -11352 -54.812 696.075 -54.812 -11505.9 184.729 695.628 182.894 -13474.2 GPRESSURE: 1172000 767.029 93.5752 347.162 -115.161 609.71 88.8328 597.069 268.989 -1116.49 PRESSAVG: 1172000 747.638 -35.0518 243.249 -35.0518 554.612 99.2785 242.784 93.1229 -1272.62 GPRESSAVG: 1172000 753.423 -32.6437 242.854 -28.2757 550.766 98.1628 239.71 79.2947 -1268.52 TIMING: 1172000 CPU: 27246.7, 0.0233027/step Wall: 27246.7, 0.0233027/step, 31.2515 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1172000 6403.7377 12200.5859 5060.6458 262.6151 -113532.1814 1262.4614 1.4839 0.0000 34875.1408 -53465.5107 305.5543 -88340.6515 -53279.3969 307.5400 -12110.7014 86.7511 454669.5153 9.8774 11.8908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1172000 WRITING COORDINATES TO DCD FILE AT STEP 1172000 WRITING COORDINATES TO RESTART FILE AT STEP 1172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1172000 FINISHED WRITING RESTART VELOCITIES SMD 1172100 -11.9821 -11.629 0.846146 0 0 -499.495 PRESSURE: 1172100 -11362.2 -20.359 438.982 -20.359 -11660.2 343.225 439.954 332.181 -13440 GPRESSURE: 1172100 726.002 -7.80034 326.818 89.3993 629.183 155.977 386.778 202.613 -1215.53 PRESSAVG: 1172100 766.978 6.35275 228.118 6.35275 501.998 11.0756 224.95 4.08316 -1183.21 GPRESSAVG: 1172100 766.163 1.37896 233.663 15.9534 502.944 5.57545 225.506 9.01688 -1186.96 ENERGY: 1172100 6321.2087 12201.3580 5013.8185 245.9637 -113496.4125 1293.2905 2.2529 0.0000 35105.3111 -53313.2092 307.5709 -88418.5203 -53126.4969 308.2166 -12154.1100 46.5525 454971.4226 28.5901 27.3822 SMD 1172200 -11.9299 -11.7821 1.42266 0 0 -539.62 PRESSURE: 1172200 -11002.3 -255.905 197.355 -255.905 -11282.7 282.431 201.849 277.3 -12826.3 GPRESSURE: 1172200 1117.99 -232.989 71.6287 -10.944 1060.64 358.413 286.604 89.5155 -543.866 PRESSAVG: 1172200 697.463 5.98762 201.623 5.98762 417.852 119.046 204.755 110.229 -1116.86 GPRESSAVG: 1172200 698.175 9.65237 186.79 -5.05868 427.434 122.254 205.935 107.496 -1119.16 ENERGY: 1172200 6390.1134 12173.2011 4987.4467 238.8883 -113828.8579 1664.2454 2.5819 0.0000 35044.4802 -53327.9009 307.0379 -88372.3812 -53149.0892 308.9860 -11703.7473 544.9199 453847.4112 -0.5153 2.1498 LDB: ============= START OF LOAD BALANCING ============== 27295.7 LDB: ============== END OF LOAD BALANCING =============== 27295.7 SMD 1172300 -11.5838 -11.5323 1.18697 0 0 -523.314 PRESSURE: 1172300 -11709.1 -232.441 144.203 -232.441 -12317.9 170.205 139.169 163.526 -13487.1 GPRESSURE: 1172300 764.753 -161.382 158.139 -31.1388 280.982 -20.1748 15.1946 106.332 -1249.29 PRESSAVG: 1172300 816.311 -68.8437 138.597 -68.8437 419.653 75.6577 137.416 69.5343 -1158.54 GPRESSAVG: 1172300 817.812 -65.1329 149.549 -71.7892 421.825 72.0913 132.675 64.3974 -1165.66 ENERGY: 1172300 6439.1518 12192.0174 5030.6003 253.3020 -113337.5781 1143.7320 1.7931 0.0000 34948.0171 -53328.9644 306.1928 -88276.9815 -53147.6287 308.2858 -12504.7141 -67.8525 455873.1192 25.8066 24.6593 LDB: ============= START OF LOAD BALANCING ============== 27298.1 LDB: TIME 27298.1 LOAD: AVG 1.54211 MAX 1.58814 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26071 LDB: TIME 27298.1 LOAD: AVG 1.54211 MAX 1.58814 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26071 LDB: ============== END OF LOAD BALANCING =============== 27298.1 SMD 1172400 -11.9097 -11.9072 0.961661 0 0 -507.729 PRESSURE: 1172400 -11614.6 -416.421 222.755 -416.421 -12542.6 343.58 221.119 341.345 -13176.2 GPRESSURE: 1172400 761.769 -113.545 97.1412 -162.522 466.288 223.049 68.007 214.945 -962.745 PRESSAVG: 1172400 641.692 -86.7329 53.1099 -86.7329 536.839 33.5492 48.1966 27.83 -1218.78 GPRESSAVG: 1172400 638.947 -92.6412 50.8101 -83.7363 532.162 29.0387 45.7153 29.4031 -1211.66 ENERGY: 1172400 6435.3552 12226.6876 5029.7564 242.1867 -113421.3668 1065.1812 0.9008 0.0000 35127.6472 -53293.6517 307.7666 -88421.2989 -53111.0283 308.1586 -12444.4538 88.4373 454712.1255 -13.4156 -13.5183 SMD 1172500 -11.8567 -11.7999 1.27591 0 0 -529.632 PRESSURE: 1172500 -11837.5 151.244 -31.3801 151.244 -11546 -36.3918 -25.5957 -40.0872 -12377 GPRESSURE: 1172500 708.764 314.329 40.0708 217.015 779.998 42.4525 -54.6469 149.658 -470.231 PRESSAVG: 1172500 703.885 41.9889 78.3072 41.9889 561.868 139.838 78.4364 137.379 -1176.03 GPRESSAVG: 1172500 700.609 43.1117 84.2076 40.703 556.555 155.186 85.8839 136.668 -1184.72 ENERGY: 1172500 6414.6747 12091.1881 5067.1167 251.5621 -113857.8260 1564.6658 0.9187 0.0000 35184.5546 -53283.1452 308.2652 -88467.6999 -53101.4748 309.2963 -11920.1693 339.5103 453994.5461 29.9070 24.1465 SMD 1172600 -12.0327 -12.0655 1.39379 0 0 -537.892 PRESSURE: 1172600 -12548.7 -349.553 -13.2884 -349.553 -12279 306.843 -2.9779 301.144 -13161.3 GPRESSURE: 1172600 17.1855 -6.92637 -46.589 -185.126 -189.893 196.57 -20.2067 291.595 -1469.93 PRESSAVG: 1172600 754.894 15.8487 19.5894 15.8487 317.783 144.756 28.2346 139.229 -1050.95 GPRESSAVG: 1172600 758.543 9.69077 11.6166 13.3314 314.674 140.992 32.5589 137.586 -1049.39 ENERGY: 1172600 6313.2631 12112.9176 5061.4320 236.8281 -113089.4876 889.5169 1.4709 0.0000 35226.2483 -53247.8105 308.6305 -88474.0589 -53056.9193 307.8599 -12663.0089 -547.5447 456471.2574 7.2425 7.9411 SMD 1172700 -11.7803 -12.0988 1.62962 0 0 -554.346 PRESSURE: 1172700 -11691.1 -232.633 -112.994 -232.633 -11719.5 293.446 -102.827 283.632 -12678.5 GPRESSURE: 1172700 784.273 -127.5 29.1739 -124.946 536.536 443.734 141.652 -40.8853 -749.598 PRESSAVG: 1172700 686.812 -63.904 136.086 -63.904 404.781 279.996 142.637 273.422 -1176.73 GPRESSAVG: 1172700 684.448 -64.7298 129.909 -69.9327 409.887 271.041 140.794 278.475 -1174.67 ENERGY: 1172700 6396.1012 12175.8542 5055.5858 245.3556 -113662.3213 1520.1239 1.2555 0.0000 35111.2554 -53156.7897 307.6230 -88268.0451 -52971.8794 308.8112 -12029.6861 190.4036 456481.4425 -28.3782 -26.7783 SMD 1172800 -12.0237 -11.9088 1.42839 0 0 -540.434 PRESSURE: 1172800 -11825.8 128.369 112.537 128.369 -11756.6 143.162 98.1381 151.916 -13551.7 GPRESSURE: 1172800 505.661 82.8932 53.6941 139.664 352.582 106.727 128.591 171.115 -1390.47 PRESSAVG: 1172800 784.194 -37.6149 119.206 -37.6149 424.092 175.196 115.69 175.075 -1165.56 GPRESSAVG: 1172800 782.336 -41.7199 119.584 -20.8999 421.311 175.942 119.533 185.698 -1163.3 ENERGY: 1172800 6349.6671 12291.0138 5076.4345 261.7788 -113247.2882 1244.8188 1.9217 0.0000 34907.3620 -53114.2914 305.8366 -88021.6535 -52933.7567 308.5421 -12378.0150 -177.4091 458164.5873 14.2420 13.4480 SMD 1172900 -12.1284 -12.2244 1.09511 0 0 -517.348 PRESSURE: 1172900 -11320.6 -313.378 190.869 -313.378 -11269.5 284.979 176.886 299.929 -13576.2 GPRESSURE: 1172900 857.318 -24.3179 138.127 -213.219 683.999 43.0622 39.3688 154.548 -1164.74 PRESSAVG: 1172900 757.881 43.2196 93.7199 43.2196 426.759 111.963 76.5554 123.449 -1210.18 GPRESSAVG: 1172900 757.322 54.9159 107.843 37.6984 427.999 113.711 68.652 114.068 -1211.22 ENERGY: 1172900 6361.2955 12135.0069 4996.4917 232.1230 -113264.3212 1286.9461 1.5114 0.0000 35128.1686 -53122.7779 307.7712 -88250.9466 -52933.4440 308.4822 -12055.4303 125.5254 457049.1189 -8.5145 -8.6315 SMD 1173000 -11.8316 -11.9946 1.78969 0 0 -565.676 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1173000 -10868.5 -56.6665 64.2896 -56.6665 -11249.8 382.699 46.4293 392.646 -13212.4 GPRESSURE: 1173000 1452.49 3.13715 -72.5175 -39.6666 823.356 261.167 139.915 196.029 -910.032 PRESSAVG: 1173000 818.007 -11.3592 27.0488 -11.3592 543.667 268.13 15.0633 279.943 -1325.24 GPRESSAVG: 1173000 816.215 -18.7559 23.2124 -2.27234 543.206 270.491 11.788 279.315 -1321.09 TIMING: 1173000 CPU: 27270, 0.0232808/step Wall: 27270, 0.0232808/step, 31.2157 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1173000 6380.4259 12178.1066 5031.4202 240.2608 -113631.8827 1501.6474 2.0356 0.0000 35102.8059 -53195.1805 307.5490 -88297.9863 -53017.3869 308.5262 -11776.8943 455.2725 455976.5608 12.1459 12.7756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1173000 WRITING COORDINATES TO DCD FILE AT STEP 1173000 WRITING COORDINATES TO RESTART FILE AT STEP 1173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1173000 FINISHED WRITING RESTART VELOCITIES SMD 1173100 -11.924 -12.0833 1.03841 0 0 -513.548 PRESSURE: 1173100 -11388.8 3.77615 172.034 3.77615 -11535.4 89.4432 163.412 96.9091 -13427.9 GPRESSURE: 1173100 768.36 -65.8419 99.1293 -126.936 656.865 185.208 177.397 -120.948 -1158.35 PRESSAVG: 1173100 918.496 41.136 156.054 41.136 465.46 143.958 143.293 152.47 -1282.61 GPRESSAVG: 1173100 925.498 52.8098 158 28.4646 466.149 145.965 144.418 154.201 -1282.68 ENERGY: 1173100 6408.9057 12168.3971 5005.7742 258.5675 -113694.4634 1510.1015 1.3671 0.0000 35160.9983 -53180.3521 308.0588 -88341.3504 -53001.6178 308.3481 -12117.3586 88.9591 456663.3888 33.7805 36.3233 SMD 1173200 -11.6816 -11.7985 1.80351 0 0 -566.776 PRESSURE: 1173200 -11144 -105.663 124.146 -105.663 -11394.6 120.675 117.727 120.753 -13237.7 GPRESSURE: 1173200 836.17 -167.427 67.4839 -151.1 767.143 148.268 138.354 63.2644 -1001.08 PRESSAVG: 1173200 736.823 38.291 77.8026 38.291 468.029 112.666 68.8322 112.931 -1300.38 GPRESSAVG: 1173200 735.179 20.8278 70.8792 42.8207 472.545 113.882 61.4516 108.427 -1311.41 ENERGY: 1173200 6357.4163 12121.5209 5017.3766 255.0579 -113403.1165 1408.6407 0.3031 0.0000 35030.7333 -53212.0676 306.9175 -88242.8010 -53026.1949 307.7490 -11925.4478 200.7435 456489.4677 -31.8435 -34.5616 SMD 1173300 -11.716 -12.0225 1.20224 0 0 -525.069 PRESSURE: 1173300 -11859.1 14.1602 55.2392 14.1602 -12096.7 -169.857 47.1787 -170.662 -14541 GPRESSURE: 1173300 296.691 -46.239 57.5821 -10.6048 83.2752 -169.479 -59.0836 -76.7355 -2399.74 PRESSAVG: 1173300 795.874 26.5352 87.683 26.5352 606.272 87.9839 81.4091 89.2845 -1371.13 GPRESSAVG: 1173300 789.206 35.0936 90.2698 27.7936 598.683 76.054 90.3084 100.775 -1361.98 ENERGY: 1173300 6297.9448 12184.9166 4997.4601 230.7221 -113072.4397 971.6210 0.4722 0.0000 35211.5112 -53177.7917 308.5014 -88389.3028 -52984.4928 308.1346 -12832.2812 -673.2588 457052.7267 10.3384 8.6359 SMD 1173400 -11.6034 -11.9531 1.69301 0 0 -559.237 PRESSURE: 1173400 -11142.4 115.534 217.565 115.534 -11507.5 -19.9514 214.536 -16.2417 -13268 GPRESSURE: 1173400 974.289 273.166 5.21176 214.077 826.87 -48.867 38.7663 -40.9722 -1402.92 PRESSAVG: 1173400 706.306 56.4061 55.5383 56.4061 624.632 -10.455 45.243 -1.25509 -1413.17 GPRESSAVG: 1173400 714.119 66.5578 61.7999 56.7717 627.647 6.9823 40.7036 -19.6599 -1409.63 ENERGY: 1173400 6299.4871 12132.8668 5041.6035 238.1714 -113508.0768 1368.5504 0.5857 0.0000 35201.8493 -53224.9626 308.4167 -88426.8118 -53040.4375 308.1623 -11972.6407 132.7453 455271.8478 -27.4093 -22.6222 SMD 1173500 -11.8841 -11.8528 1.58029 0 0 -551.475 PRESSURE: 1173500 -11589.7 -162.1 263.099 -162.1 -11979 425.705 258.704 432.371 -13853.4 GPRESSURE: 1173500 495.919 -203.505 142.438 -201.65 320.876 307.469 36.7718 316.595 -1554.72 PRESSAVG: 1173500 754.237 5.56753 64.6202 5.56753 578.8 45.6993 61.7978 50.8252 -1342.38 GPRESSAVG: 1173500 749.734 -1.20687 59.4818 0.116501 570.69 40.5723 66.5382 50.0928 -1334.2 ENERGY: 1173500 6426.1347 12159.1446 5061.3021 247.3118 -113359.6494 1213.7671 0.3449 0.0000 35042.3122 -53209.3321 307.0189 -88251.6442 -53023.7117 307.9219 -12474.0199 -245.9745 456115.0587 -3.1150 -4.5931 SMD 1173600 -11.7576 -12.0903 1.94315 0 0 -576.755 PRESSURE: 1173600 -11269.3 154.219 -45.5448 154.219 -11395.6 223.485 -43.2318 219.911 -12993.1 GPRESSURE: 1173600 710.151 146.881 -28.7661 259.257 856.891 35.2075 -203.553 96.7454 -759.34 PRESSAVG: 1173600 691.54 -6.4648 93.1556 -6.4648 579.69 114.363 93.6604 116.078 -1287.76 GPRESSAVG: 1173600 695.43 -10.2328 90.4639 -10.9687 585.92 124.22 87.4614 113.177 -1302.44 ENERGY: 1173600 6350.6308 12203.1994 5029.2070 241.2692 -113611.3062 1498.7455 0.2360 0.0000 35137.2258 -53150.7925 307.8505 -88288.0183 -52966.8152 308.3695 -11886.0173 269.2338 455649.5774 -5.5085 -7.0296 SMD 1173700 -11.5842 -11.5778 1.39969 0 0 -539.066 PRESSURE: 1173700 -11744.3 -16.1022 -55.6766 -16.1022 -12064.9 18.1568 -61.9691 18.9535 -13410.1 GPRESSURE: 1173700 363.337 297.464 -154.646 99.8889 -28.159 -129.537 -98.0083 -63.6558 -1626.67 PRESSAVG: 1173700 654.13 111.076 76.6225 111.076 687.87 48.4546 74.974 48.4796 -1251.84 GPRESSAVG: 1173700 657.553 103.243 81.3145 109.358 684.407 33.199 78.3018 80.3857 -1253.5 ENERGY: 1173700 6311.1584 12266.5660 5004.6370 235.0084 -113185.4972 1025.8716 0.6368 0.0000 35158.3415 -53183.2777 308.0355 -88341.6192 -52998.5336 308.7364 -12406.4177 -430.4960 456069.3103 30.0547 29.4856 SMD 1173800 -11.8117 -12.0117 1.44619 0 0 -542.366 PRESSURE: 1173800 -12010.7 -102.243 604.809 -102.243 -11958.7 317.52 596.442 323.86 -13800.4 GPRESSURE: 1173800 608.329 -44.4683 441.465 -177.851 107.165 53.8648 597.348 139.792 -1673.71 PRESSAVG: 1173800 736.355 -31.678 96.4918 -31.678 565.811 103.554 86.6807 106.776 -1367.4 GPRESSAVG: 1173800 737.961 -27.1245 98.5616 -20.142 576.552 103.318 86.6286 75.5695 -1366.77 ENERGY: 1173800 6424.4684 12174.0718 5064.9058 255.7268 -113643.5516 1339.4427 0.5509 0.0000 35235.6339 -53148.7513 308.7127 -88384.3853 -52962.4046 308.7593 -12589.9238 -319.4040 455878.6658 -21.7431 -17.4200 SMD 1173900 -11.6217 -11.9783 1.43987 0 0 -541.997 PRESSURE: 1173900 -11051 450.85 463.969 450.85 -11258.5 -195.368 459.285 -192 -13370.8 GPRESSURE: 1173900 1397.83 359.681 100.953 192.045 1080.05 -217.908 205.821 24.7037 -1025.66 PRESSAVG: 1173900 723.397 -3.36555 68.7406 -3.36555 586.59 67.573 61.332 73.957 -1301.89 GPRESSAVG: 1173900 723.86 -0.0912624 64.5614 -12.9711 583.646 71.6598 56.6002 83.2984 -1294.22 ENERGY: 1173900 6305.5407 12214.8749 5031.5001 264.2481 -113739.9678 1504.6383 0.3020 0.0000 35243.2872 -53175.5766 308.7798 -88418.8638 -52993.1008 309.7241 -11893.4035 484.0726 455657.7586 2.6988 4.4282 SMD 1174000 -11.9478 -11.7461 1.5562 0 0 -550.149 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1174000 -11459.9 -1.56219 344.767 -1.56219 -11566.4 -236.311 334.025 -233.394 -13260.2 GPRESSURE: 1174000 950.006 -30.658 168.153 25.311 785.924 -293.461 209.146 -221.583 -1260.62 PRESSAVG: 1174000 762.255 -80.7728 77.8272 -80.7728 528.361 26.63 71.3135 30.8641 -1247.96 GPRESSAVG: 1174000 749.999 -82.6739 82.0958 -73.5741 520.534 20.1109 77.1441 34.9233 -1248.26 TIMING: 1174000 CPU: 27293.4, 0.0234205/step Wall: 27293.4, 0.0234205/step, 31.3964 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1174000 6489.9994 12057.8700 5030.2838 262.9154 -113531.2437 1370.1628 0.7494 0.0000 35003.7216 -53315.5413 306.6808 -88319.2629 -53136.7368 308.7515 -12095.5028 158.4374 456320.1743 14.2189 7.4245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1174000 WRITING COORDINATES TO DCD FILE AT STEP 1174000 WRITING COORDINATES TO RESTART FILE AT STEP 1174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1174000 FINISHED WRITING RESTART VELOCITIES SMD 1174100 -11.7402 -12.0192 1.65624 0 0 -557.169 PRESSURE: 1174100 -11573.3 205.682 -100.184 205.682 -11690.6 195.986 -112.349 206.729 -13611.1 GPRESSURE: 1174100 597.04 227.172 -93.2555 265.397 511.539 -9.6299 -72.56 48.7577 -1586.77 PRESSAVG: 1174100 699.715 -38.328 137.975 -38.328 568.879 54.8503 129.282 57.8458 -1330.75 GPRESSAVG: 1174100 702.65 -41.319 128.112 -42.8437 574.287 62.0216 138.908 56.776 -1324.81 ENERGY: 1174100 6345.9931 12197.1108 5043.4397 235.6719 -113265.5840 1163.5527 0.9195 0.0000 35041.0972 -53237.7992 307.0083 -88278.8964 -53053.5373 307.5935 -12291.6705 -159.3976 457623.8845 -20.7177 -15.9562 SMD 1174200 -11.9094 -11.7819 1.21086 0 0 -526.294 PRESSURE: 1174200 -11890.4 -248.83 446.939 -248.83 -11668.4 473.153 445.569 495.786 -13679.9 GPRESSURE: 1174200 447.814 -188.314 464.457 -125.524 203.259 393.603 433.273 480.591 -1574.2 PRESSAVG: 1174200 754.422 87.9698 134.578 87.9698 608.276 139.296 127.767 158.304 -1292.19 GPRESSAVG: 1174200 754.356 90.6259 139.617 84.0593 601.626 131.378 122.711 166.443 -1297.27 ENERGY: 1174200 6387.4963 12023.7350 5101.2409 233.4543 -113236.2820 1107.7086 1.7659 0.0000 35090.2969 -53290.5841 307.4394 -88380.8810 -53106.0682 307.6100 -12412.9069 -307.7086 457275.3578 23.5017 19.5709 SMD 1174300 -11.5065 -11.7409 1.71794 0 0 -561.595 PRESSURE: 1174300 -11126.4 321.371 178.433 321.371 -11763.5 347.045 173.258 368.737 -14123.3 GPRESSURE: 1174300 987.683 268.07 172.784 236.53 422.276 180.623 13.0935 95.2352 -1589.21 PRESSAVG: 1174300 840.437 57.1498 1.16694 57.1498 519.744 155.884 4.08481 174.719 -1310.17 GPRESSAVG: 1174300 834.104 56.1522 0.834542 65.9062 529.246 159.278 5.45587 165.499 -1314.34 ENERGY: 1174300 6339.0218 12136.3966 5087.1192 259.6235 -113192.0496 1238.7753 2.6946 0.0000 34879.2152 -53249.2033 305.5900 -88128.4186 -53069.9517 307.5221 -12337.7469 -59.7500 455735.9423 16.6704 16.3349 SMD 1174400 -12.4979 -11.6817 1.26567 0 0 -530.241 PRESSURE: 1174400 -10901.9 202.82 362.569 202.82 -11792 322.845 362.051 335.19 -13578.6 GPRESSURE: 1174400 1147.86 -51.5698 150.888 -15.7024 643.62 279.094 176.545 56.9093 -1090.57 PRESSAVG: 1174400 853.684 14.5807 116.54 14.5807 509.141 68.6673 112.773 86.1873 -1428.61 GPRESSAVG: 1174400 856.217 11.8291 115.35 18.3284 510.412 70.6006 110.07 85.0155 -1423.52 ENERGY: 1174400 6492.9237 12243.5006 5050.7277 251.2167 -113534.8730 1357.7304 1.9835 0.0000 34833.5242 -53303.2662 305.1897 -88136.7904 -53123.1428 307.7500 -12090.8574 233.6351 455254.7992 -21.9294 -18.9638 SMD 1174500 -11.5697 -11.6093 1.91299 0 0 -575.286 PRESSURE: 1174500 -11677.8 93.2391 153.692 93.2391 -11769.5 92.8843 159.176 98.4174 -14248.9 GPRESSURE: 1174500 421.699 161.089 123.072 76.502 349.045 294.787 39.7311 -68.5766 -1846.44 PRESSAVG: 1174500 979.764 -2.26553 91.9655 -2.26553 532.852 13.247 94.2488 20.0912 -1491.82 GPRESSAVG: 1174500 978.321 3.94501 103.824 -10.306 538.351 18.5107 84.2269 33.4731 -1493.37 ENERGY: 1174500 6413.6200 12231.2243 5018.1636 242.6595 -113171.2571 1102.0575 0.7339 0.0000 34890.8729 -53271.9253 305.6921 -88162.7982 -53088.3443 307.9303 -12565.3711 -358.5641 455753.5735 6.9327 7.7676 SMD 1174600 -11.7526 -11.707 1.83038 0 0 -569.615 PRESSURE: 1174600 -11177.5 -321.081 435.611 -321.081 -11475.2 403.478 432.492 410.937 -13563.8 GPRESSURE: 1174600 1091.69 -74.2179 262.739 -7.92138 886.031 68.8577 164.491 246.807 -1319.77 PRESSAVG: 1174600 887.774 -7.10726 172.621 -7.10726 528.393 106.017 174.711 111.186 -1445.19 GPRESSAVG: 1174600 894.371 -9.88356 158.345 -2.64298 522.569 95.0208 189.29 98.4016 -1443.31 ENERGY: 1174600 6371.4603 12225.8210 4988.1510 256.4233 -113548.5502 1381.0664 0.2581 0.0000 35163.2836 -53162.0866 308.0788 -88325.3702 -52978.6529 308.3191 -12072.1575 219.3167 454728.1771 -9.6736 -8.7899 SMD 1174700 -12.1989 -11.5882 0.977802 0 0 -510.448 PRESSURE: 1174700 -10763.5 -324.548 268.026 -324.548 -11660.3 35.4086 263.654 49.996 -13362.4 GPRESSURE: 1174700 1275.21 52.0552 43.381 -84.6999 719.55 -49.9601 198.275 -119.169 -1074.28 PRESSAVG: 1174700 998.989 -18.3781 55.8505 -18.3781 380.315 244.252 54.6699 254.379 -1316.69 GPRESSAVG: 1174700 999.905 -9.0177 64.7905 -22.0725 381.74 242.029 44.7896 254.568 -1320.63 ENERGY: 1174700 6351.1209 12201.0935 5051.7838 243.0005 -113652.7722 1466.6495 0.4117 0.0000 35184.8706 -53153.8416 308.2680 -88338.7122 -52963.5282 309.3959 -11928.7270 306.8281 454393.9127 20.8708 20.3382 SMD 1174800 -11.7326 -11.0891 1.24741 0 0 -529.25 PRESSURE: 1174800 -10577.3 -4.10088 552.666 -4.10088 -11679.9 31.0806 547.437 38.2908 -13297.1 GPRESSURE: 1174800 1259.9 -17.5729 356.43 7.84188 758.192 -6.38195 110.125 57.2975 -1125.46 PRESSAVG: 1174800 937.614 -71.3436 142.863 -71.3436 426.49 68.9549 138.684 80.5521 -1415.28 GPRESSAVG: 1174800 936.336 -84.0717 134.232 -78.4236 422.686 75.6981 145.419 78.8056 -1416.99 ENERGY: 1174800 6402.6591 12048.9410 5014.3814 254.4224 -113361.8763 1308.7075 0.6692 0.0000 35164.0181 -53168.0774 308.0853 -88332.0956 -52977.8707 308.5505 -11851.4150 297.5457 455056.4223 -17.0591 -19.3227 SMD 1174900 -11.8069 -11.7351 0.931014 0 0 -507.337 PRESSURE: 1174900 -10922.8 -241.152 234.865 -241.152 -11823.2 163.523 238.825 172.711 -13785.9 GPRESSURE: 1174900 1103.2 50.5318 43.5636 125.724 722.668 131.066 163.09 119.004 -1319.33 PRESSAVG: 1174900 884.892 -36.719 185.829 -36.719 527.559 152.597 186.781 159.281 -1363.58 GPRESSAVG: 1174900 878.786 -29.7138 188.646 -31.8916 531.631 153.679 182.705 160.577 -1356.01 ENERGY: 1174900 6446.4263 12197.6381 5013.1841 249.2463 -113576.2526 1419.7304 0.6000 0.0000 35088.4924 -53160.9350 307.4235 -88249.4274 -52978.3734 308.4727 -12177.3022 168.8440 455339.9046 16.2907 18.1359 SMD 1175000 -11.8249 -11.7432 1.31395 0 0 -534.012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1175000 -11680.7 -238.643 276.726 -238.643 -12119.7 584.748 282.796 589.953 -14578.6 GPRESSURE: 1175000 744.241 -66.4438 168.568 -46.7844 206.344 279.457 312.371 318.664 -1940.67 PRESSAVG: 1175000 883.2 -99.2779 76.9221 -99.2779 526.468 183.41 80.8178 190.551 -1392.4 GPRESSAVG: 1175000 893.916 -95.1272 79.5236 -102.057 521.245 192.645 77.0937 189.168 -1400.11 TIMING: 1175000 CPU: 27316.7, 0.0232515/step Wall: 27316.7, 0.0232515/step, 31.1635 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1175000 6484.0640 12207.5005 5069.5340 224.0848 -113506.2495 1165.6827 0.2347 0.0000 35260.5771 -53094.5717 308.9312 -88355.1488 -52911.9893 308.8816 -12793.0044 -330.0298 455910.6982 5.7552 5.0171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1175000 WRITING COORDINATES TO DCD FILE AT STEP 1175000 WRITING COORDINATES TO RESTART FILE AT STEP 1175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1175000 FINISHED WRITING RESTART VELOCITIES SMD 1175100 -11.9872 -11.6708 1.33325 0 0 -535.422 PRESSURE: 1175100 -10496.7 46.7614 405.301 46.7614 -11768.9 51.7824 397.004 66.8799 -13518.9 GPRESSURE: 1175100 1606.2 141.348 252.39 390.928 682.609 -133.247 254.148 1.49671 -1320.94 PRESSAVG: 1175100 932.776 -4.57087 100.341 -4.57087 383.706 90.6473 103.048 100.254 -1384.93 GPRESSAVG: 1175100 923.223 -20.0211 94.5994 -1.29515 388.643 83.6633 107.462 87.3378 -1379.97 ENERGY: 1175100 6435.5681 12212.7242 5001.3140 258.6519 -113647.4485 1471.6372 0.5039 0.0000 35084.4616 -53182.5876 307.3882 -88267.0492 -52999.8501 308.2009 -11928.1547 322.6224 455736.3818 -22.8170 -22.7024 SMD 1175200 -12.0705 -11.2419 1.44122 0 0 -542.994 PRESSURE: 1175200 -11481.4 204.367 629.891 204.367 -12369.9 178.121 628.545 191.799 -14071.8 GPRESSURE: 1175200 820.276 159.33 506.382 189.947 154.138 248.418 378.747 289.935 -1836.75 PRESSAVG: 1175200 881.746 68.4691 98.4239 68.4691 490.918 87.2823 96.0357 100.864 -1371.84 GPRESSAVG: 1175200 894.377 72.4231 100.405 71.0708 479.145 77.1522 95.9894 120.941 -1372.14 ENERGY: 1175200 6485.9540 12133.9844 5019.2006 221.3766 -113589.2949 1383.0240 0.4643 0.0000 35164.9169 -53180.3739 308.0931 -88345.2909 -52997.0806 308.7284 -12641.0225 -287.4468 456367.9448 0.2733 0.4621 SMD 1175300 -12.0231 -11.5802 1.28557 0 0 -532.249 PRESSURE: 1175300 -11638 -118.247 236.268 -118.247 -11948.4 447.167 240.934 465.436 -13552.9 GPRESSURE: 1175300 543.196 -25.4107 345.364 -135.275 371.291 241.55 62.3413 260.246 -1536.93 PRESSAVG: 1175300 805.804 71.5666 180.136 71.5666 492.625 76.0261 183.513 92.1757 -1239.49 GPRESSAVG: 1175300 794.003 72.4218 187.28 70.7946 504.908 90.0252 179.18 81.6895 -1243.5 ENERGY: 1175300 6382.6101 12164.7027 5014.4480 220.3463 -113440.3743 1335.3601 1.0706 0.0000 35118.3057 -53203.5308 307.6848 -88321.8365 -53019.8309 308.7481 -12379.7501 -207.4801 455729.1832 19.6463 18.4700 SMD 1175400 -12.2341 -11.527 1.6064 0 0 -554.609 PRESSURE: 1175400 -11662.2 -628.476 -89.9334 -628.476 -11820.3 497.371 -80.632 520.785 -14064.3 GPRESSURE: 1175400 627.297 -326.559 65.3092 -257.322 190.161 188.978 23.4591 479.233 -1665.47 PRESSAVG: 1175400 844.367 10.1145 56.9994 10.1145 532.251 148.735 67.0262 167.133 -1370.38 GPRESSAVG: 1175400 846.847 15.4884 64.4122 6.30136 522.673 141.3 70.2231 171.578 -1372.45 ENERGY: 1175400 6418.8060 12178.0361 5030.5167 218.2545 -113302.3224 961.1821 0.9325 0.0000 35244.0401 -53250.5544 308.7864 -88494.5945 -53070.1021 308.3210 -12515.5979 -282.6703 455811.8622 2.0811 -0.9760 SMD 1175500 -11.6534 -11.8607 1.63032 0 0 -556.34 PRESSURE: 1175500 -11149.9 51.7461 -122.559 51.7461 -11857.4 325.789 -115.027 341.583 -13629.7 GPRESSURE: 1175500 1186.03 147.118 99.637 163.492 524.536 112.29 -180.626 220.105 -1642.8 PRESSAVG: 1175500 758.904 -29.2846 74.635 -29.2846 574.243 200.149 80.4041 216.725 -1289.13 GPRESSAVG: 1175500 762.929 -31.0883 67.9597 -30.0756 571.352 204.522 81.2032 217.112 -1286.43 ENERGY: 1175500 6409.9972 12177.3564 5033.6169 243.4397 -113640.4452 1271.3313 0.7000 0.0000 35261.8237 -53242.1799 308.9422 -88504.0036 -53052.5059 309.1620 -12212.3305 22.5897 456122.8808 14.6717 15.9489 SMD 1175600 -11.6838 -11.6716 1.66412 0 0 -558.759 PRESSURE: 1175600 -11409.3 -232.313 404.935 -232.313 -11927.1 82.7943 421.434 90.0062 -13968 GPRESSURE: 1175600 759.059 -140.984 319.483 -50.5054 265.214 -116.001 246.907 241.211 -1676.44 PRESSAVG: 1175600 748.477 -19.7566 167.015 -19.7566 557.439 183.398 175.884 191.886 -1279.03 GPRESSAVG: 1175600 740.055 -18.4485 169.733 -14.6334 555.368 174.365 174.615 198.963 -1278.52 ENERGY: 1175600 6362.3037 12154.7166 5072.9180 261.9418 -113583.5852 1318.8339 0.5403 0.0000 35259.3631 -53152.9678 308.9206 -88412.3309 -52960.7158 309.1342 -12434.7999 -217.3894 455775.5388 8.9625 5.6333 SMD 1175700 -12.0277 -11.9238 1.39319 0 0 -540.004 PRESSURE: 1175700 -10832.8 -242.517 195.934 -242.517 -11471.2 556.572 204.041 569.189 -13704.4 GPRESSURE: 1175700 1011.24 -56.3892 66.7961 -346.676 526.379 496.619 81.3422 397.038 -1170.18 PRESSAVG: 1175700 781.898 -92.7672 124.02 -92.7672 499.351 201.08 137.601 212.482 -1269.6 GPRESSAVG: 1175700 781.688 -90.8184 124.439 -95.3206 504.628 196.935 132.99 208.351 -1276.79 ENERGY: 1175700 6433.4177 12155.7547 5087.8286 233.7984 -113587.7902 1409.8153 0.4035 0.0000 35092.9159 -53173.8561 307.4623 -88266.7720 -52993.2885 308.6466 -12002.8122 122.4824 455115.4595 3.8830 3.1749 SMD 1175800 -11.7686 -11.6093 1.32618 0 0 -535.417 PRESSURE: 1175800 -11540.8 -165.076 384.504 -165.076 -10869 342.807 385.31 362.488 -13633.8 GPRESSURE: 1175800 626.537 -80.0405 167.066 -275.095 932.281 425.014 325.663 206.664 -1461.83 PRESSAVG: 1175800 817.306 -113.344 177.04 -113.344 563.38 273.168 179.733 289.725 -1429.51 GPRESSAVG: 1175800 823.126 -118.088 167.033 -113.728 576.572 284.091 188.724 291.187 -1432.78 ENERGY: 1175800 6414.2973 12265.4657 5011.3113 271.7918 -113366.1494 1306.5315 0.7094 0.0000 34912.4262 -53183.6162 305.8810 -88096.0424 -53002.8215 307.6865 -12014.5432 32.3280 456102.4728 -16.2750 -11.0272 SMD 1175900 -11.5787 -11.7946 1.4987 0 0 -547.474 PRESSURE: 1175900 -11310.2 -322.835 379.968 -322.835 -11106.2 392.105 384.429 408.96 -13856.8 GPRESSURE: 1175900 824.066 -125.569 155.916 -232.584 797.841 336.665 182.852 322.816 -1489.25 PRESSAVG: 1175900 766.534 23.541 314.753 23.541 514.129 287.118 319.162 305.078 -1345.25 GPRESSAVG: 1175900 765.238 30.1076 318.012 25.4904 513.988 287.851 313.674 296.974 -1344.35 ENERGY: 1175900 6437.7073 12018.5276 5042.9045 257.9492 -113423.3164 1246.7138 0.3770 0.0000 35183.6037 -53235.5333 308.2569 -88419.1370 -53046.2947 308.3132 -12091.0793 44.2208 454921.5944 -21.5276 -21.7081 SMD 1176000 -11.5009 -11.4503 1.19722 0 0 -526.597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1176000 -11090.8 -69.3357 389.631 -69.3357 -11810.7 44.1052 395.552 48.9894 -13703.2 GPRESSURE: 1176000 1041.26 99.1401 172.14 -21.7255 675.691 130.499 80.3023 106.222 -1179.41 PRESSAVG: 1176000 824.079 -45.6233 184.562 -45.6233 630.274 175.45 190.344 187.907 -1420.83 GPRESSAVG: 1176000 824.678 -41.7342 187.18 -46.1892 612.125 173.758 189.722 197.664 -1403.95 TIMING: 1176000 CPU: 27340, 0.0233622/step Wall: 27340, 0.0233622/step, 31.3053 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1176000 6387.3405 12100.0629 4980.0364 251.0310 -113463.4113 1268.5098 0.2416 0.0000 35220.1816 -53256.0074 308.5773 -88476.1891 -53067.8939 308.5739 -12201.5566 179.1800 454468.6283 11.1739 10.9525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1176000 WRITING COORDINATES TO DCD FILE AT STEP 1176000 WRITING COORDINATES TO RESTART FILE AT STEP 1176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1176000 FINISHED WRITING RESTART VELOCITIES SMD 1176100 -11.6667 -11.6194 1.42375 0 0 -542.405 PRESSURE: 1176100 -11748.6 33.039 173.079 33.039 -11753.5 347.166 181.17 356.347 -14133.5 GPRESSURE: 1176100 368.992 248.535 184.281 112.769 326.651 309.387 57.1178 211.468 -1733.85 PRESSAVG: 1176100 816.693 -15.5731 159.964 -15.5731 525.259 286.771 169.201 292.107 -1423.4 GPRESSAVG: 1176100 818.889 -25.4157 159.551 -12.7361 533.733 276.455 168.413 296.194 -1434.94 ENERGY: 1176100 6410.6221 12145.6999 5048.4163 240.0821 -113304.0712 1003.7377 0.2004 0.0000 35167.0886 -53288.2241 308.1122 -88455.3127 -53103.1657 308.8637 -12545.1978 -346.0673 455458.2076 -27.1485 -27.4387 SMD 1176200 -11.4602 -11.7541 1.50875 0 0 -548.381 PRESSURE: 1176200 -11060.1 -66.5775 126.39 -66.5775 -11865.7 366.619 124.566 382.283 -13625.7 GPRESSURE: 1176200 953.022 2.35205 243.583 242.874 242.288 161.616 -89.8946 216.523 -1633.08 PRESSAVG: 1176200 1059.71 -20.0826 139.153 -20.0826 451.713 170.86 147.323 184.45 -1410.08 GPRESSAVG: 1176200 1056.17 -13.5672 144.284 -36.7516 446.732 175.047 145.283 179.838 -1409.71 ENERGY: 1176200 6347.0358 12142.5615 5015.8804 256.7273 -113448.4393 1045.3124 0.7018 0.0000 35349.7860 -53290.4342 309.7128 -88640.2202 -53101.6611 308.1663 -12183.8339 -145.9223 455240.8684 33.7818 31.0656 LDB: ============= START OF LOAD BALANCING ============== 27389.1 LDB: ============== END OF LOAD BALANCING =============== 27389.1 SMD 1176300 -11.7194 -12.1289 1.22572 0 0 -528.785 PRESSURE: 1176300 -11042.2 -112.341 166.423 -112.341 -12209.2 153.631 165.353 159.979 -13909.2 GPRESSURE: 1176300 817.328 197.171 268.791 151.656 73.48 258.434 192.266 255.933 -1545.77 PRESSAVG: 1176300 848.518 82.7567 123.415 82.7567 443.362 108.9 117.061 121.274 -1296.44 GPRESSAVG: 1176300 852.483 80.5466 117.819 85.0252 444.59 119.987 123.719 112.896 -1301.79 ENERGY: 1176300 6387.0641 12120.6853 5037.0501 252.7798 -113165.1633 1037.8114 1.4284 0.0000 35087.2252 -53241.1191 307.4124 -88328.3442 -53052.9428 308.5677 -12386.8569 -218.3200 455050.9817 -1.5200 -1.5713 LDB: ============= START OF LOAD BALANCING ============== 27391.4 LDB: TIME 27391.5 LOAD: AVG 1.53348 MAX 1.57203 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25164 LDB: TIME 27391.5 LOAD: AVG 1.53348 MAX 1.57203 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25164 LDB: ============== END OF LOAD BALANCING =============== 27391.5 SMD 1176400 -11.8187 -11.9885 1.3838 0 0 -539.838 PRESSURE: 1176400 -11550.9 -77.7494 179.07 -77.7494 -11567.4 119.343 169.727 140.24 -13665.7 GPRESSURE: 1176400 769.552 63.2041 155.615 -2.48196 453.952 191.332 191.943 174.394 -1427.61 PRESSAVG: 1176400 865.947 28.8694 151.632 28.8694 495.94 178.846 146.926 192.079 -1366.64 GPRESSAVG: 1176400 861.349 33.5261 147.957 33.8044 498.287 167.907 135.807 204.141 -1355.11 ENERGY: 1176400 6425.9149 12141.9323 5014.7653 255.8128 -113321.1720 1146.0784 1.7781 0.0000 35084.5780 -53250.3121 307.3893 -88334.8901 -53068.2323 308.5642 -12261.3266 -68.0362 455464.4412 -1.5847 1.5084 SMD 1176500 -11.7154 -12.1607 1.24147 0 0 -530.018 PRESSURE: 1176500 -11152.6 242.135 378.868 242.135 -11264 -91.9836 379.063 -80.1021 -13280.9 GPRESSURE: 1176500 931.444 34.2407 185.717 83.4061 697.44 -72.474 171.861 50.7023 -1089.27 PRESSAVG: 1176500 767.822 117.356 187.709 117.356 451.002 89.484 179.247 107.306 -1199.39 GPRESSAVG: 1176500 771.397 102.498 191.594 120.572 451.692 103.134 179.835 108.403 -1199.53 ENERGY: 1176500 6396.7962 12208.0163 4978.9177 245.1620 -113342.2171 1167.0642 1.6996 0.0000 35180.2420 -53164.3191 308.2274 -88344.5611 -52984.5445 308.5863 -11899.1706 179.8709 455685.0849 6.4781 7.8530 SMD 1176600 -11.8493 -12.0345 1.08746 0 0 -519.388 PRESSURE: 1176600 -11647.9 -220.254 249.329 -220.254 -11623.8 110.614 242.966 137.152 -13606.2 GPRESSURE: 1176600 883.265 -66.205 120.443 -110.835 558.62 160.927 153.964 19.823 -1212.89 PRESSAVG: 1176600 770.282 126.239 123.374 126.239 516.276 -30.5584 118.658 -9.59751 -1322.13 GPRESSAVG: 1176600 770.106 132.7 123.002 124.527 514.255 -31.8368 128.775 -10.0372 -1320.09 ENERGY: 1176600 6410.8558 12081.9320 4978.5682 260.2528 -113470.1708 1247.4164 1.2050 0.0000 35267.6825 -53222.2581 308.9935 -88489.9406 -53042.6932 308.0612 -12292.6271 76.3309 455930.5636 -11.8569 -11.9093 SMD 1176700 -11.9023 -12.0381 1.37136 0 0 -539.182 PRESSURE: 1176700 -11148.8 46.3212 135.184 46.3212 -11818.2 -213.019 120.741 -178.515 -13313.5 GPRESSURE: 1176700 832.945 51.8379 169.942 274.427 299.916 -213.302 44.5156 -106.313 -1392.89 PRESSAVG: 1176700 893.821 127.794 178.101 127.794 383.576 31.5009 173.758 62.5524 -1270.71 GPRESSAVG: 1176700 880.494 132.654 174.37 134.65 390.054 18.0248 168.277 59.329 -1278.86 ENERGY: 1176700 6301.5498 12241.9304 5049.5404 244.2162 -113287.6853 1140.1063 2.6403 0.0000 35169.9287 -53137.7732 308.1370 -88307.7019 -52943.5725 308.3641 -12093.4961 -86.6761 456496.2543 2.2298 -2.7691 SMD 1176800 -11.8996 -12.1905 1.41039 0 0 -541.964 PRESSURE: 1176800 -11874.2 -211.759 199.191 -211.759 -11850.9 -177.054 193.257 -161.627 -13827.8 GPRESSURE: 1176800 369.764 58.5888 233.666 115.024 261.435 -67.3473 226.945 14.3786 -1610.41 PRESSAVG: 1176800 822.133 8.80129 80.2304 8.80129 379.47 -13.9534 74.1067 11.0639 -1221.55 GPRESSAVG: 1176800 835.438 2.93969 74.019 14.6547 371.414 0.886475 78.5212 8.90575 -1220.17 ENERGY: 1176800 6395.2560 12244.4748 4956.1797 252.7711 -113101.3547 985.6162 1.1512 0.0000 35219.0386 -53046.8672 308.5673 -88265.9058 -52859.8165 309.0218 -12517.6449 -326.4038 456949.9290 -6.6476 -4.4396 SMD 1176900 -11.9496 -11.9091 1.412 0 0 -542.144 PRESSURE: 1176900 -11704.6 79.3316 549.073 79.3316 -12289.3 50.2187 537.144 65.1736 -13910.6 GPRESSURE: 1176900 417.33 70.0814 431.866 79.3649 130.366 -85.5376 360.896 -63.7298 -1728.05 PRESSAVG: 1176900 857.073 136.893 144.878 136.893 455.414 -89.6504 130.492 -74.198 -1197.03 GPRESSAVG: 1176900 850.196 133.558 152.59 116.911 457.734 -101.505 123.747 -68.2238 -1194.22 ENERGY: 1176900 6391.9789 12192.2133 5025.9622 255.1625 -113224.0528 1055.0735 1.0634 0.0000 35329.2257 -52973.3733 309.5327 -88302.5990 -52787.2984 308.7940 -12634.8105 -393.4498 457748.3745 38.4864 37.9044 SMD 1177000 -11.6724 -12.0444 1.41938 0 0 -542.727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1177000 -11479.2 3.65718 106.632 3.65718 -11410.7 -186.847 97.5829 -186.215 -13334.8 GPRESSURE: 1177000 848.898 -38.2521 156.184 52.7583 868.321 -217.433 176.175 -142.005 -1141.66 PRESSAVG: 1177000 956.942 63.5307 91.2249 63.5307 409.685 -89.5852 81.2256 -77.0469 -1286.97 GPRESSAVG: 1177000 949.432 72.7899 94.0566 59.6811 408.591 -88.1781 86.8635 -76.9604 -1288.69 TIMING: 1177000 CPU: 27363.4, 0.0233668/step Wall: 27363.4, 0.0233668/step, 31.3051 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1177000 6438.6569 12121.3919 5059.1552 261.0158 -113883.3654 1561.2372 1.1660 0.0000 35406.6409 -53034.1014 310.2110 -88440.7423 -52847.3741 309.8761 -12074.9127 191.8518 455261.7320 26.5532 23.1100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1177000 WRITING COORDINATES TO DCD FILE AT STEP 1177000 WRITING COORDINATES TO RESTART FILE AT STEP 1177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1177000 FINISHED WRITING RESTART VELOCITIES SMD 1177100 -11.7666 -11.6872 1.63173 0 0 -557.55 PRESSURE: 1177100 -10731.3 54.5456 286.06 54.5456 -11845.7 -45.4702 281.944 -44.5869 -13177.1 GPRESSURE: 1177100 1146.09 100.72 154.212 -173.345 171.295 -241.499 186.532 -93.3717 -1065.84 PRESSAVG: 1177100 835.64 -3.12006 124.728 -3.12006 489.623 -7.02145 117.979 -6.03337 -1304.23 GPRESSAVG: 1177100 843.67 -1.10146 124.664 1.76374 488.647 -6.07322 115.795 -17.4122 -1305.38 ENERGY: 1177100 6404.1469 12090.9707 4967.9779 276.1651 -113096.5099 1060.1659 0.8738 0.0000 35236.7210 -53059.4886 308.7222 -88296.2096 -52872.6786 309.2339 -11918.0401 83.8487 456623.4142 7.0099 8.9777 SMD 1177200 -11.9397 -12.0862 1.59349 0 0 -554.963 PRESSURE: 1177200 -11415 -119.631 -36.9727 -119.631 -11827.7 166.84 -34.1609 170.493 -13767.2 GPRESSURE: 1177200 628.037 -144.037 -38.1381 -88.5126 328.76 57.2958 41.9649 42.8315 -1579.3 PRESSAVG: 1177200 834.207 -75.5915 159.117 -75.5915 438.409 -36.6064 155.686 -33.92 -1271.02 GPRESSAVG: 1177200 837.799 -78.4511 159.56 -59.7714 438.736 -32.3354 163.078 -30.8362 -1267.11 ENERGY: 1177200 6441.6470 12216.7071 5036.4920 236.6746 -113306.1003 1137.1648 0.3085 0.0000 35141.4401 -53095.6662 307.8874 -88237.1063 -52907.1533 309.0175 -12336.6456 -207.4997 456644.0175 0.5328 3.1423 SMD 1177300 -12.1168 -12.0671 1.7808 0 0 -568.046 PRESSURE: 1177300 -11907 29.8701 251.041 29.8701 -12047.5 78.5703 246.736 89.735 -14163.2 GPRESSURE: 1177300 325.239 115.242 -16.6739 162.484 241.368 -56.3606 310.084 -43.5452 -1879.08 PRESSAVG: 1177300 802.721 11.2352 145.016 11.2352 560.763 -16.6372 144.84 -11.3515 -1289.21 GPRESSAVG: 1177300 801.264 3.79105 146.227 13.5409 554.317 -12.2652 133.714 -10.8413 -1288.46 ENERGY: 1177300 6421.6772 12241.1410 5068.1158 236.4222 -113300.8377 1045.2883 0.3229 0.0000 35089.5028 -53198.3675 307.4324 -88287.8703 -53013.5350 308.5768 -12705.9169 -437.4924 457110.7801 24.7563 22.3738 SMD 1177400 -11.8414 -12.2351 1.75226 0 0 -566.133 PRESSURE: 1177400 -11515.1 -159.905 47.3136 -159.905 -11520.7 -43.1168 57.9676 -43.1241 -12976.5 GPRESSURE: 1177400 922.908 3.20717 103.793 99.0259 885.825 -130.382 65.6698 54.1894 -878.155 PRESSAVG: 1177400 663.074 -21.4801 164.904 -21.4801 646.618 -40.2284 167.458 -33.3554 -1294.91 GPRESSAVG: 1177400 668.07 -12.4371 158.083 -30.4015 647.228 -40.9116 176.148 -25.4219 -1296.38 ENERGY: 1177400 6306.1777 12156.7544 5074.4815 266.0664 -113165.9608 1088.0481 0.3679 0.0000 34968.3284 -53305.7364 306.3707 -88274.0648 -53119.8288 307.1065 -12004.1165 310.1927 455882.0514 4.9260 6.3074 SMD 1177500 -12.0341 -11.9862 1.70772 0 0 -563.108 PRESSURE: 1177500 -10945.1 -235.455 -53.5167 -235.455 -11960.1 179.403 -55.3829 176.404 -13493.9 GPRESSURE: 1177500 1236.89 35.5576 30.2749 50.8918 530.201 131.254 6.35882 3.10279 -1461.08 PRESSAVG: 1177500 810.112 -14.3009 89.436 -14.3009 542.747 9.95816 93.3387 11.4288 -1446.23 GPRESSAVG: 1177500 804.256 -11.2718 104.953 -12.4852 548.48 -0.574193 80.5577 17.2835 -1447.43 ENERGY: 1177500 6426.6382 12119.4810 5091.7769 250.0135 -113680.8590 1258.1108 1.0098 0.0000 35144.2993 -53389.5295 307.9125 -88533.8288 -53203.9341 307.8647 -12133.0442 102.0036 456029.3333 -31.1246 -31.5632 SMD 1177600 -11.8522 -12.0535 2.02118 0 0 -584.956 PRESSURE: 1177600 -11451.8 -449.854 -428.21 -449.854 -11490 -135.263 -437.118 -134.616 -13699.3 GPRESSURE: 1177600 754.495 -262.018 -291.564 -294.983 390.222 58.9384 -115.09 -36.7152 -1501.22 PRESSAVG: 1177600 836.647 3.06502 -21.2883 3.06502 636.071 90.2964 -26.5206 89.2691 -1408.51 GPRESSAVG: 1177600 843.931 -0.722237 -33.3276 -2.26219 626.685 103.394 3.35025 82.0661 -1411.12 ENERGY: 1177600 6375.6823 12121.8462 5037.5473 269.8201 -113503.3540 1173.0308 1.4793 0.0000 35073.2753 -53450.6727 307.2902 -88523.9479 -53266.0147 308.4699 -12213.7413 -118.8359 456406.5331 21.4023 19.8330 SMD 1177700 -11.6731 -11.9483 1.77144 0 0 -567.674 PRESSURE: 1177700 -12168.6 -316.493 312.565 -316.493 -11576.2 187.295 296.672 192.51 -13497.4 GPRESSURE: 1177700 408.505 -196.121 131.042 -274.949 319.56 231.262 166.889 86.9382 -1244.79 PRESSAVG: 1177700 651.095 -45.1322 125.684 -45.1322 542.713 135.461 113.216 139.998 -1171.67 GPRESSAVG: 1177700 652.438 -47.8672 132.537 -39.8348 554.777 122.849 95.4506 143.902 -1167.61 ENERGY: 1177700 6343.8397 12219.6076 5034.6447 267.0053 -113259.3582 1159.5601 1.4067 0.0000 34863.2289 -53370.0653 305.4499 -88233.2942 -53182.6931 307.3741 -12414.0398 -172.2411 457754.0216 7.3784 13.2006 SMD 1177800 -12.0047 -11.9343 1.5251 0 0 -550.628 PRESSURE: 1177800 -12591.2 -301.125 18.3991 -301.125 -11831.6 396.813 8.07884 407.324 -13392.5 GPRESSURE: 1177800 8.99351 -164.478 105.268 -232.685 229.435 230.001 -23.8886 403.824 -1266.99 PRESSAVG: 1177800 650.925 -12.1133 106.174 -12.1133 662.384 174.833 93.2788 181.901 -1243.81 GPRESSAVG: 1177800 650.404 -4.44243 96.1223 -15.7955 657.278 178.702 95.5583 179.56 -1241.81 ENERGY: 1177800 6380.8908 12214.2126 5100.7034 261.3414 -113498.7735 1133.9713 1.3591 0.0000 35100.7136 -53305.5813 307.5306 -88406.2949 -53117.0057 307.7687 -12605.1269 -342.8528 457658.9639 23.1655 21.9573 SMD 1177900 -11.8211 -11.8354 1.63107 0 0 -558.06 PRESSURE: 1177900 -11924.8 -133.295 -332.59 -133.295 -11232.1 4.66969 -336.989 12.7346 -13391.5 GPRESSURE: 1177900 361 -92.0981 -58.3527 63.2701 860.238 -55.3516 -216.679 180.8 -1032.77 PRESSAVG: 1177900 678.447 -61.2709 -95.7645 -61.2709 636.595 104.01 -100.48 115.004 -1328.14 GPRESSAVG: 1177900 671.416 -73.3796 -92.717 -63.0482 639.931 104.527 -94.4321 107.832 -1332.08 ENERGY: 1177900 6444.4405 12225.9161 4954.0037 224.3864 -113649.6880 1413.0436 1.2083 0.0000 35164.8152 -53221.8743 308.0922 -88386.6895 -53038.4852 307.7835 -12182.8127 62.8243 456824.9893 -4.3653 -6.9113 SMD 1178000 -11.6297 -12.0064 1.39322 0 0 -541.604 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1178000 -11687.6 -90.8101 -1.22249 -90.8101 -11758.3 -126.09 -15.422 -128.526 -13626.5 GPRESSURE: 1178000 503.179 58.2825 -1.38775 -54.9922 583.875 -66.6635 65.8898 85.2608 -1288.57 PRESSAVG: 1178000 631.642 -70.2238 -56.4475 -70.2238 664.305 70.5102 -65.1921 73.8694 -1357.7 GPRESSAVG: 1178000 634.125 -73.5494 -55.8571 -69.3864 666.056 64.1887 -68.7708 69.5562 -1356.32 TIMING: 1178000 CPU: 27386.8, 0.0234096/step Wall: 27386.8, 0.0234096/step, 31.3559 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1178000 6307.1356 12241.0485 5023.8843 256.3700 -113525.8982 1193.5474 1.5648 0.0000 35198.0008 -53304.3468 308.3830 -88502.3476 -53116.9424 308.8853 -12357.4455 -67.1719 455677.9130 -20.5851 -18.7143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1178000 WRITING COORDINATES TO DCD FILE AT STEP 1178000 WRITING COORDINATES TO RESTART FILE AT STEP 1178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1178000 FINISHED WRITING RESTART VELOCITIES SMD 1178100 -12.057 -11.6846 1.34831 0 0 -538.553 PRESSURE: 1178100 -11956.4 -250.638 268.508 -250.638 -11782.2 14.8152 264.621 20.1681 -13720.1 GPRESSURE: 1178100 393.342 -26.581 152.477 -141.694 587.224 174.518 107.256 -6.44245 -1514.13 PRESSAVG: 1178100 680.337 -6.13584 90.2793 -6.13584 558.775 143.163 79.4853 143.688 -1208.56 GPRESSAVG: 1178100 681.889 3.76724 92.1073 2.69981 560.227 143.5 63.6131 144.39 -1218.24 ENERGY: 1178100 6350.1262 12283.0425 4996.1019 245.3278 -113583.1479 1346.0175 0.7499 0.0000 35127.0924 -53234.6896 307.7617 -88361.7820 -53054.2113 308.7177 -12486.2365 -177.8548 455925.4915 10.1828 7.9592 SMD 1178200 -11.8072 -11.9397 1.45284 0 0 -545.885 PRESSURE: 1178200 -12060.2 -98.9409 90.9446 -98.9409 -12195.7 619.328 77.9836 616.872 -13718.1 GPRESSURE: 1178200 473.948 -161.313 31.7531 -155.571 305.247 434.038 138.297 376.235 -1256.52 PRESSAVG: 1178200 669.439 -75.4316 104.422 -75.4316 641.583 119.652 100.251 123.255 -1308.25 GPRESSAVG: 1178200 667.89 -74.4247 104.552 -82.0006 632.87 126.789 112.675 120.168 -1300.51 ENERGY: 1178200 6398.6634 12108.4191 5046.0208 250.1973 -113614.2176 1405.7060 1.4478 0.0000 35063.1350 -53340.6281 307.2014 -88403.7632 -53155.4597 307.8543 -12657.9703 -159.1067 454938.2968 0.9238 0.0828 SMD 1178300 -11.3586 -11.6654 1.51828 0 0 -550.501 PRESSURE: 1178300 -11742.1 310.157 -113.301 310.157 -11550.8 421.643 -131.511 423.608 -13261.2 GPRESSURE: 1178300 612.479 235.98 53.2307 249.827 754.226 229.703 -51.815 215.607 -856.121 PRESSAVG: 1178300 681.944 -18.0726 38.2428 -18.0726 531.033 175.555 18.2662 175.864 -1224.88 GPRESSAVG: 1178300 682.054 -26.8761 43.5563 -18.09 539.529 168.254 14.4329 182.861 -1235.63 ENERGY: 1178300 6364.1271 12241.4152 4987.1558 253.9735 -113285.0135 1142.7928 1.1822 0.0000 34960.0391 -53334.3280 306.2981 -88294.3670 -53151.7192 307.7657 -12184.7322 170.1948 454383.3015 -3.9694 -4.6821 SMD 1178400 -11.5575 -11.9284 1.45574 0 0 -546.226 PRESSURE: 1178400 -11447.6 -206.11 -6.56334 -206.11 -10604.5 -74.5721 -18.7381 -73.6814 -12780.4 GPRESSURE: 1178400 910.571 -74.2387 73.7767 -51.4786 1392.6 -193.532 -264.77 -72.4491 -494.268 PRESSAVG: 1178400 587.591 36.5075 54.727 36.5075 591.362 164.04 39.763 164.284 -1233.55 GPRESSAVG: 1178400 588.236 33.2652 46.5473 46.3283 584.432 172.381 39.2137 161.198 -1228.53 ENERGY: 1178400 6357.8732 12169.6037 4994.3093 267.0261 -113596.5566 1459.4075 1.4053 0.0000 35058.8334 -53288.0982 307.1637 -88346.9315 -53101.7067 308.3207 -11610.8157 602.9683 453803.0919 -18.1988 -18.6194 SMD 1178500 -11.4551 -11.8323 1.57002 0 0 -554.235 PRESSURE: 1178500 -11287.6 -112.219 326.591 -112.219 -11171.7 -142.603 303.807 -144.904 -13704.6 GPRESSURE: 1178500 915.284 -51.7867 268.018 -43.1831 781.423 105.079 291.282 -177.12 -1418.95 PRESSAVG: 1178500 485.894 -10.3506 168.717 -10.3506 729.419 20.0546 153.612 19.5274 -1241.02 GPRESSAVG: 1178500 489.043 -6.21342 168.753 -26.4455 728.284 21.256 143.743 13.169 -1237.65 ENERGY: 1178500 6323.8630 12280.7443 5038.1612 260.6637 -113334.1775 1187.0013 1.8611 0.0000 35059.1847 -53182.6982 307.1668 -88241.8829 -52994.6943 308.4883 -12054.6170 92.5846 455151.7882 -8.5701 -6.7749 SMD 1178600 -11.4143 -11.6557 1.65503 0 0 -560.211 PRESSURE: 1178600 -11873.9 -144.771 -251.834 -144.771 -11852.2 -73.3704 -269.985 -71.8547 -13441.9 GPRESSURE: 1178600 501.521 -115.497 -435.429 -51.0708 291.001 -195.558 -105.125 -278.986 -1648.99 PRESSAVG: 1178600 703.94 12.0302 88.1986 12.0302 603.753 -3.91043 66.939 -6.96729 -1314.02 GPRESSAVG: 1178600 700.268 24.788 89.5825 17.2599 612.485 1.33645 82.0539 9.62158 -1313.11 ENERGY: 1178600 6393.7180 12137.3717 5012.2417 240.6194 -113433.4271 1289.4515 1.3488 0.0000 35134.4083 -53224.2677 307.8258 -88358.6760 -53035.3114 308.0490 -12389.3359 -285.4902 455420.4359 -2.1098 -0.1189 SMD 1178700 -11.0874 -11.5467 1.29163 0 0 -535.032 PRESSURE: 1178700 -11211.1 162.722 -109.798 162.722 -11446.2 190.67 -120.449 187.397 -13608.1 GPRESSURE: 1178700 799.356 8.95537 -122.658 -1.33463 469.387 -83.8259 -235.01 -68.3677 -1561.38 PRESSAVG: 1178700 772.66 -81.3744 89.9783 -81.3744 633.685 -29.6104 74.0646 -34.2434 -1333.45 GPRESSAVG: 1178700 772.688 -82.6099 93.4518 -77.3721 632.818 -31.6465 68.4435 -49.7467 -1332.3 ENERGY: 1178700 6443.3408 12289.7156 5022.4681 271.4225 -113459.9193 1281.6253 1.1739 0.0000 34894.4474 -53255.7258 305.7234 -88150.1732 -53075.5088 307.5163 -12088.4428 -97.5467 456636.4331 24.2988 24.4035 SMD 1178800 -11.0693 -11.5454 1.69492 0 0 -563.122 PRESSURE: 1178800 -11310.5 -203.702 487.269 -203.702 -11216.6 233.792 477.003 235.009 -13268.3 GPRESSURE: 1178800 1142.23 -202.769 355.852 -105.548 1076.73 -109.77 338.163 33.2345 -1054.83 PRESSAVG: 1178800 637.889 20.1434 148.727 20.1434 593.219 3.77283 141.213 2.37641 -1297.57 GPRESSAVG: 1178800 643.463 16.6228 138.065 16.874 589.072 1.94628 149.69 4.93145 -1288.96 ENERGY: 1178800 6485.2521 12239.1671 5060.1037 268.0621 -113659.9199 1411.5278 0.4996 0.0000 34978.6920 -53216.6155 306.4615 -88195.3075 -53036.7706 308.0620 -11931.8193 388.0453 455418.9724 -22.1527 -18.8082 SMD 1178900 -11.2574 -11.7567 1.31841 0 0 -537.032 PRESSURE: 1178900 -11479.6 180.636 214.432 180.636 -12278.1 315.843 200.897 322.06 -13887.6 GPRESSURE: 1178900 730.823 359.114 57.6708 235.123 235.369 229.225 -57.1953 310.697 -1671.76 PRESSAVG: 1178900 739.404 -69.5061 58.721 -69.5061 473.227 166.379 46.8383 172.783 -1234.78 GPRESSAVG: 1178900 730.995 -76.6431 71.6958 -70.1749 476.526 160.715 34.8389 174.356 -1234.86 ENERGY: 1178900 6355.4240 12251.1415 5022.3469 250.1015 -113631.3667 1276.0466 0.7069 0.0000 35288.6975 -53186.9020 309.1776 -88475.5994 -52995.8557 308.3878 -12548.4403 -235.1891 456075.5359 -7.3829 -9.1145 SMD 1179000 -11.4865 -11.4885 1.39005 0 0 -542.078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1179000 -11682.3 379.324 219.84 379.324 -11709.9 156.244 202.39 172.175 -13646.5 GPRESSURE: 1179000 762.791 280.322 270.433 378.904 487.787 -59.0227 -17.2736 111.972 -1226.48 PRESSAVG: 1179000 791.092 41.5978 59.4909 41.5978 530.295 107.395 42.815 122.48 -1222.52 GPRESSAVG: 1179000 793.005 48.7158 51.8837 37.1438 523.704 110.007 48.9505 123.525 -1222.72 TIMING: 1179000 CPU: 27410.1, 0.0233237/step Wall: 27410.1, 0.0233237/step, 31.2344 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1179000 6462.8672 12271.6641 5011.1460 235.8927 -113615.2853 1411.4367 1.1798 0.0000 35069.3665 -53151.7322 307.2560 -88221.0988 -52969.8837 309.1073 -12346.2399 8.0314 456383.7084 32.9566 31.3292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1179000 WRITING COORDINATES TO DCD FILE AT STEP 1179000 WRITING COORDINATES TO RESTART FILE AT STEP 1179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1179000 FINISHED WRITING RESTART VELOCITIES SMD 1179100 -11.0171 -11.641 1.24459 0 0 -532.042 PRESSURE: 1179100 -11400.6 138.851 -178.477 138.851 -11539.3 169.254 -200.139 171.348 -13018.4 GPRESSURE: 1179100 1054.77 137.725 -59.9103 100.029 474.661 203.351 -63.6745 70.9706 -899.866 PRESSAVG: 1179100 725.121 17.7566 19.257 17.7566 481.718 48.8335 -4.05394 60.927 -1191.82 GPRESSAVG: 1179100 730.426 15.2321 27.3789 29.5809 485.111 52.1066 -12.3956 63.5958 -1202.05 ENERGY: 1179100 6463.3099 12217.8753 4975.6261 235.6021 -113559.3267 1400.0666 2.7240 0.0000 35150.6874 -53113.4353 307.9685 -88264.1227 -52928.6018 308.9763 -11986.0625 209.8543 456536.0867 5.0062 4.4956 SMD 1179200 -11.1984 -11.6911 1.49812 0 0 -549.726 PRESSURE: 1179200 -11200.6 -56.826 -225.079 -56.826 -11447.1 39.5593 -248.928 42.0878 -13211.4 GPRESSURE: 1179200 853.445 -244.999 144.696 9.32601 517.254 4.98699 -199.726 159.157 -1036.05 PRESSAVG: 1179200 731.743 32.2675 -50.7953 32.2675 480.667 107.254 -73.2181 113.136 -1242.3 GPRESSAVG: 1179200 730.348 32.3739 -48.4378 27.2458 489.7 112.067 -63.4188 106.367 -1241.28 ENERGY: 1179200 6382.6004 12174.9784 5010.7249 266.8325 -113372.8633 1293.6449 1.8891 0.0000 35011.8182 -53230.3748 306.7518 -88242.1930 -53037.5597 308.2894 -11953.0367 111.5501 456002.2246 -9.9631 -7.0757 SMD 1179300 -11.2696 -11.4269 1.47297 0 0 -548.048 PRESSURE: 1179300 -11949.3 -288.153 -111.8 -288.153 -11034.8 160.228 -131.233 164.265 -13625.8 GPRESSURE: 1179300 474.48 -135.774 74.5281 -32.7024 895.901 105.863 -37.0197 89.8353 -1361.54 PRESSAVG: 1179300 696.946 -20.0041 67.1316 -20.0041 595.877 126.835 49.2176 127.51 -1294.31 GPRESSAVG: 1179300 695.211 -20.0938 58.3705 -22.0059 591.625 112.652 48.0307 134.691 -1288.81 ENERGY: 1179300 6324.4663 12133.6326 4997.7130 255.4634 -113281.8277 1313.1734 0.9407 0.0000 35016.1687 -53240.2697 306.7899 -88256.4384 -53046.3107 307.7129 -12203.2690 2.9473 456712.5004 -0.4946 -0.6572 SMD 1179400 -11.1502 -11.6888 1.45975 0 0 -547.199 PRESSURE: 1179400 -11977.1 180.493 33.1689 180.493 -11706.7 17.533 10.0836 12.5256 -13571.1 GPRESSURE: 1179400 305.271 168.201 80.4104 124.415 408.454 -23.3795 149.793 -51.6047 -1547.23 PRESSAVG: 1179400 734.647 13.1632 -74.4491 13.1632 539.304 -20.508 -98.3716 -20.1316 -1248.2 GPRESSAVG: 1179400 737.065 17.4729 -69.7734 21.5556 530.947 -20.5828 -101.737 -17.8827 -1249.05 ENERGY: 1179400 6351.7684 12205.3843 5035.5019 238.6153 -113135.6941 1024.1435 1.6100 0.0000 35077.9731 -53200.6977 307.3314 -88278.6707 -53014.2036 307.5645 -12418.2977 -277.8350 456583.5306 8.5845 6.3213 SMD 1179500 -11.3533 -11.4946 2.03071 0 0 -586.939 PRESSURE: 1179500 -11345 -741.337 -34.5473 -741.337 -11750.4 132.995 -65.3694 134.745 -13250.6 GPRESSURE: 1179500 1093.22 -278.713 167.408 -350.739 653.033 180.018 -24.1048 210.581 -1130.82 PRESSAVG: 1179500 766.559 -5.5822 7.38358 -5.5822 572.969 -14.0935 -18.1042 -15.3936 -1342.51 GPRESSAVG: 1179500 767.2 -4.43267 0.646513 -3.97331 587.54 -4.58427 -24.1571 -17.6581 -1346.42 ENERGY: 1179500 6447.7616 11994.8584 5022.5202 239.7002 -113626.8864 1380.4469 2.4100 0.0000 35329.3235 -53209.8657 309.5336 -88539.1891 -53022.8911 308.9974 -12115.3228 205.1431 454538.1266 -0.9926 2.7742 SMD 1179600 -11.4105 -11.5611 1.56823 0 0 -554.875 PRESSURE: 1179600 -11469 -191.689 -90.0443 -191.689 -11601.9 31.6477 -115.206 45.5181 -13771.5 GPRESSURE: 1179600 839.113 -195.292 -23.5295 -1.59273 652.918 45.5683 -91.4211 88.7307 -1612.39 PRESSAVG: 1179600 720.377 -64.1341 10.258 -64.1341 569.105 -7.97776 -18.2555 0.109347 -1264.24 GPRESSAVG: 1179600 715.745 -70.2386 12.0115 -66.2332 562.083 -18.7199 -17.3404 4.45109 -1261.93 ENERGY: 1179600 6377.0798 12092.0410 4998.0120 259.8008 -113019.0854 944.4975 1.7345 0.0000 35139.5607 -53206.3592 307.8710 -88345.9199 -53015.4754 308.3594 -12280.8249 -40.1211 455526.9255 8.4148 5.2997 SMD 1179700 -11.165 -11.803 1.69844 0 0 -563.992 PRESSURE: 1179700 -11763.6 -2.64572 34.8746 -2.64572 -11743.8 191.361 25.2279 200.839 -14036.9 GPRESSURE: 1179700 389.342 52.3533 -94.4628 178.846 808.826 233.984 -12.7047 23.956 -1515.48 PRESSAVG: 1179700 710.974 20.1671 -63.761 20.1671 581.963 -59.2272 -79.1744 -49.5219 -1230.78 GPRESSAVG: 1179700 718.219 20.9128 -57.5458 22.5273 580.083 -50.9867 -75.072 -53.0833 -1231.01 ENERGY: 1179700 6556.9621 12147.2479 4996.6854 239.2795 -113434.8160 1131.1208 1.4719 0.0000 35135.3361 -53226.7123 307.8340 -88362.0484 -53039.2525 308.2955 -12514.7837 -105.7718 454393.0767 20.7197 22.4313 SMD 1179800 -11.1594 -11.5569 1.37614 0 0 -541.668 PRESSURE: 1179800 -11616.9 -52.1794 137.509 -52.1794 -11644.9 -68.4589 114.719 -56.5726 -13804.7 GPRESSURE: 1179800 824.958 54.8178 53.4219 -120.156 933.13 7.38463 21.9189 -80.2628 -1474.11 PRESSAVG: 1179800 799.215 -5.36268 82.3262 -5.36268 420.966 45.2713 67.2437 56.6368 -1295.57 GPRESSAVG: 1179800 794.586 -3.78134 72.967 -13.6541 419.466 32.7621 68.4034 51.9525 -1292.96 ENERGY: 1179800 6410.4261 12253.4701 5022.4167 249.2430 -113380.8784 1058.1214 1.3019 0.0000 35114.6193 -53271.2800 307.6525 -88385.8993 -53088.0813 308.5340 -12355.5045 94.6597 453934.1384 -25.1298 -26.3036 SMD 1179900 -11.3561 -12.0404 1.35466 0 0 -540.245 PRESSURE: 1179900 -11644.8 64.1368 462.868 64.1368 -11603.3 254.683 444.457 258.495 -13597.1 GPRESSURE: 1179900 604.691 198.308 393.58 27.6329 577.165 177.524 323.676 57.8529 -1445.15 PRESSAVG: 1179900 816.414 92.8908 115.655 92.8908 556.844 -40.1884 93.4174 -30.978 -1344.67 GPRESSAVG: 1179900 812.821 90.6213 116.216 85.3661 558.861 -23.1516 111.346 -36.1896 -1347.47 ENERGY: 1179900 6414.3878 12207.3964 5005.2017 255.8225 -113234.9475 1086.4354 1.9227 0.0000 34963.1094 -53300.6717 306.3250 -88263.7810 -53119.0209 308.0506 -12281.7398 -87.7643 454564.2387 9.5290 8.0715 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1180000 -11.2675 -11.8738 1.45938 0 0 -547.59 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1180000 -11657.4 222.645 90.0628 222.645 -12022.8 82.4473 76.13 85.96 -13966.3 GPRESSURE: 1180000 481.546 175.397 129.768 170.143 128.904 -70.0954 177.978 -241.723 -1640.24 PRESSAVG: 1180000 723.076 64.8166 101.125 64.8166 576.362 49.4671 84.6018 52.6648 -1320.45 GPRESSAVG: 1180000 724.295 60.6205 98.7948 64.5081 569.281 43.1353 68.9722 56.1536 -1326.79 TIMING: 1180000 CPU: 27433.4, 0.0233066/step Wall: 27433.4, 0.0233066/step, 31.205 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180000 6443.1431 12070.4723 5067.9183 247.6322 -113191.9853 1012.1904 2.6819 0.0000 35087.2315 -53260.7158 307.4125 -88347.9473 -53073.7575 307.6858 -12548.8441 -343.2615 455773.3149 -7.0033 -11.0699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1180000 WRITING COORDINATES TO DCD FILE AT STEP 1180000 WRITING COORDINATES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART VELOCITIES SMD 1180100 -11.2561 -11.9941 1.41367 0 0 -544.484 PRESSURE: 1180100 -11649.9 -175.678 -94.1487 -175.678 -10803.8 338.249 -104.26 335.925 -13332.9 GPRESSURE: 1180100 764.515 -20.5523 109.965 -31.6538 775.03 125.466 -46.4689 87.3718 -1108.48 PRESSAVG: 1180100 670.579 -28.049 -36.3185 -28.049 528.151 3.73742 -53.772 10.0101 -1268.88 GPRESSAVG: 1180100 674.806 -25.411 -26.3163 -19.6856 522.54 8.66472 -52.7819 14.3639 -1263.98 ENERGY: 1180100 6363.1746 12121.5189 4982.8299 250.1775 -113430.8770 1205.1052 1.9404 0.0000 35221.1019 -53285.0286 308.5854 -88506.1305 -53092.7297 307.7786 -11928.8392 143.6883 455515.9564 -23.3850 -22.2119 SMD 1180200 -11.2271 -11.6124 1.58682 0 0 -556.583 PRESSURE: 1180200 -11717.9 -180.732 47.9097 -180.732 -11641.7 -7.92941 21.531 4.90859 -12714.2 GPRESSURE: 1180200 458.303 -31.9369 -154.784 -206.92 268.848 -7.0985 75.6743 47.0919 -817.968 PRESSAVG: 1180200 742.316 -36.9459 -55.7867 -36.9459 530.373 23.9103 -73.0401 30.0153 -1305.8 GPRESSAVG: 1180200 747.113 -36.4054 -62.1809 -30.1943 534.1 11.8101 -65.7352 35.6625 -1307.38 ENERGY: 1180200 6372.3615 12142.7286 4982.7809 252.5736 -113367.1649 1253.6073 1.5917 0.0000 35084.6415 -53276.8799 307.3898 -88361.5214 -53090.5117 307.6276 -12024.6226 -30.2724 454732.5303 -11.0364 -8.7221 LDB: ============= START OF LOAD BALANCING ============== 27482.5 LDB: ============== END OF LOAD BALANCING =============== 27482.5 SMD 1180300 -11.2094 -11.7353 1.3245 0 0 -538.428 PRESSURE: 1180300 -11813.2 269.14 -33.0305 269.14 -11202.2 -313.187 -48.1797 -305.389 -13407 GPRESSURE: 1180300 555.927 167.887 -78.6923 43.7696 948.839 -256.559 -39.3763 -222.593 -1182.32 PRESSAVG: 1180300 610.632 66.115 -10.0911 66.115 516.088 38.8542 -31.2438 46.4149 -1077.4 GPRESSAVG: 1180300 612.6 64.3566 -9.10457 61.1041 524.96 57.3093 -46.7443 54.3941 -1071.63 ENERGY: 1180300 6346.4250 12047.9674 4994.3393 255.0509 -113442.7840 1158.1710 0.7505 0.0000 35334.9483 -53305.1317 309.5828 -88640.0799 -53107.6683 307.9688 -12140.7956 107.4835 455495.6463 16.4391 21.9777 LDB: ============= START OF LOAD BALANCING ============== 27484.8 LDB: TIME 27484.8 LOAD: AVG 1.53738 MAX 1.59673 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25591 LDB: TIME 27484.8 LOAD: AVG 1.53738 MAX 1.59673 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25591 LDB: ============== END OF LOAD BALANCING =============== 27484.8 SMD 1180400 -11.1025 -11.6221 1.27514 0 0 -535.067 PRESSURE: 1180400 -11631.7 72.0468 -52.0074 72.0468 -11151.4 96.9516 -70.8328 110.925 -13759.3 GPRESSURE: 1180400 894.669 88.7273 135.822 -45.498 704.125 11.5282 100.944 32.842 -1222.91 PRESSAVG: 1180400 723.829 -16.8166 -44.5229 -16.8166 517.921 -2.35392 -57.8984 8.28987 -1225.83 GPRESSAVG: 1180400 713.742 -14.3476 -43.0205 -18.7593 520.246 -4.33618 -49.7247 -4.63932 -1227.33 ENERGY: 1180400 6444.1002 12247.0813 4995.8194 251.1855 -113484.6276 1247.5447 1.2247 0.0000 35005.6712 -53292.0007 306.6979 -88297.6719 -53106.6425 307.8477 -12180.7845 125.2946 455413.0025 5.3061 2.2192 SMD 1180500 -11.0891 -11.5064 1.19518 0 0 -529.582 PRESSURE: 1180500 -11572.1 331.527 -409.931 331.527 -11728.7 -56.1076 -421.382 -33.0514 -13868.9 GPRESSURE: 1180500 824.189 201.059 -294.076 303.187 501.567 -191.856 -323.073 -65.961 -1493.95 PRESSAVG: 1180500 738.969 33.0608 -95.3449 33.0608 609.808 12.7165 -107.894 31.2608 -1404.46 GPRESSAVG: 1180500 743.516 32.7652 -89.8349 33.7984 608.736 9.56905 -119.63 29.7881 -1402.13 ENERGY: 1180500 6502.4412 12287.5481 4950.5696 253.8881 -113259.6644 1009.8311 1.1117 0.0000 34978.3520 -53275.9225 306.4586 -88254.2745 -53091.2435 308.1337 -12389.8798 -56.0654 455070.3145 -18.5617 -16.6266 SMD 1180600 -11.4631 -11.8831 1.01034 0 0 -516.809 PRESSURE: 1180600 -12222.7 -32.5534 -230.8 -32.5534 -12766.2 86.3976 -244.114 107.817 -14328.4 GPRESSURE: 1180600 200.739 -18.2763 -89.1323 -24.7809 -220.501 174.134 -182.365 236.799 -2010.48 PRESSAVG: 1180600 713.257 42.6859 -99.6972 42.6859 670.597 -31.8131 -109.534 -11.979 -1339.96 GPRESSAVG: 1180600 712.224 39.4699 -106.008 46.9582 669.056 -45.2735 -99.5207 0.639262 -1337.4 ENERGY: 1180600 6449.4583 12159.4475 4998.1842 255.5002 -113333.0414 912.1473 1.6165 0.0000 35310.9261 -53245.7612 309.3724 -88556.6874 -53056.1051 308.5923 -13105.7618 -676.7490 455249.5578 14.6318 14.6274 SMD 1180700 -11.072 -11.6338 1.45243 0 0 -547.594 PRESSURE: 1180700 -10706.9 100.75 -196.284 100.75 -11536 -352.083 -204.316 -345.509 -12662.8 GPRESSURE: 1180700 1590.65 -19.9279 -258.415 72.1714 829.05 -214.185 -394.303 -3.61525 -653.589 PRESSAVG: 1180700 806.36 29.7191 -34.1058 29.7191 651.389 63.5706 -46.6742 80.616 -1396.17 GPRESSAVG: 1180700 805.218 37.2297 -26.4872 24.3201 648.586 79.7665 -45.5613 73.5246 -1407.32 ENERGY: 1180700 6265.2857 12130.4186 5051.2204 257.0598 -113760.7521 1427.5566 1.3137 0.0000 35357.5086 -53270.3888 309.7805 -88627.8973 -53079.4524 308.5809 -11635.2156 588.7047 454773.1565 20.5256 15.4943 SMD 1180800 -11.4193 -11.7319 1.23109 0 0 -532.285 PRESSURE: 1180800 -11710.3 -135.532 -207.962 -135.532 -11196.3 -341.512 -230.041 -332.567 -13127.1 GPRESSURE: 1180800 649.125 -128.568 -209.241 -108.728 896.086 -83.2147 -173.606 -120.494 -1093.18 PRESSAVG: 1180800 795.596 39.9962 -37.258 39.9962 455.442 45.5287 -49.3969 54.0276 -1264.84 GPRESSAVG: 1180800 791.88 37.2438 -48.1596 39.0325 451.11 43.6273 -50.8779 39.8704 -1261.08 ENERGY: 1180800 6410.4356 12194.7376 5004.4835 262.9632 -113716.1027 1434.2762 1.9851 0.0000 35140.2854 -53266.9361 307.8773 -88407.2215 -53085.2710 308.7673 -12011.2323 150.6768 455450.2715 -4.5993 -6.0311 SMD 1180900 -11.4178 -11.4381 1.04846 0 0 -519.666 PRESSURE: 1180900 -11574.3 103.044 34.1839 103.044 -11746.2 -243.433 16.9529 -231.247 -13012.4 GPRESSURE: 1180900 648.303 95.0973 90.5298 125.179 422.96 -158.129 -135.292 27.5342 -934.576 PRESSAVG: 1180900 699.278 18.5649 -48.2265 18.5649 523.044 52.0926 -66.6645 60.8277 -1277.5 GPRESSAVG: 1180900 700.051 15.1386 -41.2115 38.3022 520.907 57.3187 -63.0711 66.8115 -1273.15 ENERGY: 1180900 6395.2914 12136.2745 4965.2048 247.6528 -113541.3305 1355.6848 1.7456 0.0000 35174.4718 -53265.0048 308.1768 -88439.4766 -53080.7741 308.6347 -12110.9454 45.5625 455486.0712 -18.3930 -17.3986 SMD 1181000 -11.6486 -11.6467 1.37388 0 0 -542.345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1181000 -11539.4 -100.052 -256.325 -100.052 -11467.4 -165.557 -277.382 -149.099 -13084.5 GPRESSURE: 1181000 584.682 97.424 -158.232 -11.9 562.368 -81.9772 -33.1697 -16.4305 -950.683 PRESSAVG: 1181000 681.179 -27.4449 -66.861 -27.4449 492.046 9.33069 -85.551 25.3748 -1072.51 GPRESSAVG: 1181000 682.231 -28.0965 -69.4168 -51.3646 494.581 3.45241 -82.6114 18.2569 -1076.34 TIMING: 1181000 CPU: 27456.8, 0.0233221/step Wall: 27456.8, 0.0233221/step, 31.2193 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1181000 6347.0269 12206.4950 5035.8643 260.0938 -113412.7039 1294.1343 1.8675 0.0000 34952.6903 -53314.5317 306.2337 -88267.2221 -53121.8430 308.0167 -12030.4571 65.4558 455966.0952 33.5714 33.4919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1181000 WRITING COORDINATES TO DCD FILE AT STEP 1181000 WRITING COORDINATES TO RESTART FILE AT STEP 1181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1181000 FINISHED WRITING RESTART VELOCITIES SMD 1181100 -11.5297 -11.7873 1.55993 0 0 -555.341 PRESSURE: 1181100 -11560.6 33.6989 -141.676 33.6989 -12073.3 -109.59 -162.767 -90.1356 -13133.6 GPRESSURE: 1181100 581.926 -38.2173 74.089 264.353 230.767 -73.9137 -124.494 93.9254 -1061.78 PRESSAVG: 1181100 729.31 -79.2811 -10.0522 -79.2811 343.22 7.73841 -28.8548 21.6513 -1110.03 GPRESSAVG: 1181100 730.934 -70.6413 -15.6257 -73.0933 342.5 13.4473 -22.0284 22.0036 -1111.29 ENERGY: 1181100 6458.7819 12209.3473 5019.9887 236.6006 -113781.0739 1402.5630 2.3920 0.0000 35064.5245 -53386.8759 307.2136 -88451.4003 -53202.2661 307.5719 -12255.8308 -83.0297 455157.1185 -12.5003 -12.6190 SMD 1181200 -11.8703 -11.5802 1.51794 0 0 -552.493 PRESSURE: 1181200 -10777.8 -251.469 60.8668 -251.469 -11202.1 69.3022 50.3979 85.1715 -13348.4 GPRESSURE: 1181200 1049.49 2.26985 165.925 -1.23258 825.245 -52.6037 73.6988 72.4177 -977.84 PRESSAVG: 1181200 750.04 -13.9709 53.3676 -13.9709 445.549 38.7812 37.8489 55.7365 -1163.81 GPRESSAVG: 1181200 747.621 -21.3507 54.2175 -4.59104 449.248 30.6548 22.2271 71.6742 -1161.77 ENERGY: 1181200 6395.1700 12109.7265 5007.0480 234.0759 -113402.3183 1312.8367 0.7258 0.0000 34948.8375 -53393.8980 306.2000 -88342.7355 -53213.6148 307.3910 -11776.1031 298.9648 455646.3227 10.5917 11.7007 SMD 1181300 -11.4878 -11.6074 1.83985 0 0 -574.928 PRESSURE: 1181300 -11587.8 -162.893 -82.2135 -162.893 -12158.3 389.742 -89.9589 396.254 -13893.8 GPRESSURE: 1181300 379.735 -194.299 30.6227 61.5945 -207.53 45.1845 -183.323 88.2549 -1711.42 PRESSAVG: 1181300 764.917 82.1919 21.5879 82.1919 398.42 98.8058 10.8477 109.582 -1155.71 GPRESSAVG: 1181300 761.354 72.0618 23.0895 83.3067 398.714 95.6198 13.997 99.2778 -1154.72 ENERGY: 1181300 6490.0914 12082.1484 4985.7047 243.6152 -113441.1122 1287.9059 0.4535 0.0000 35056.9820 -53294.2112 307.1475 -88351.1932 -53110.1008 307.7900 -12546.6459 -513.0730 455985.7500 2.5408 1.7826 SMD 1181400 -11.2668 -11.5356 1.64238 0 0 -561.278 PRESSURE: 1181400 -11726 -349.688 396.756 -349.688 -11831.2 244.066 389.649 250.529 -12837.4 GPRESSURE: 1181400 521.705 -81.7797 109.242 -97.6637 142.417 235.967 298.818 332.254 -957.165 PRESSAVG: 1181400 770.906 12.7908 -13.1665 12.7908 360.217 98.6871 -20.5712 106.475 -1140.81 GPRESSAVG: 1181400 787.599 9.50059 -15.4531 21.083 362.511 96.8045 -22.8246 117.015 -1143.06 ENERGY: 1181400 6398.4548 12170.5408 4983.7087 243.2041 -113557.3860 1229.9927 0.4169 0.0000 35181.0348 -53350.0331 308.2343 -88531.0679 -53162.9930 307.7792 -12131.5288 -97.6811 455444.7257 -3.2282 2.3508 SMD 1181500 -11.611 -11.8778 1.49005 0 0 -550.764 PRESSURE: 1181500 -10931.3 -25.9441 -232.884 -25.9441 -11674.2 226.52 -249.647 226.098 -12483.9 GPRESSURE: 1181500 1298.14 61.3704 -41.9033 173.055 696.885 395.881 -153.343 289.713 -570.136 PRESSAVG: 1181500 852.235 88.971 -61.6666 88.971 289.989 148.435 -73.1234 151.407 -1158.76 GPRESSAVG: 1181500 846.282 101.47 -53.8744 74.4135 301.695 147.814 -62.3651 149.056 -1160.29 ENERGY: 1181500 6390.1934 12095.9600 4998.9558 243.7722 -113900.1821 1697.5825 0.9862 0.0000 35183.1463 -53289.5858 308.2528 -88472.7320 -53105.9382 308.5357 -11696.4871 474.9627 454321.6192 -5.5122 -4.1049 SMD 1181600 -11.5122 -11.7544 2.064 0 0 -590.71 PRESSURE: 1181600 -11525.6 -69.5151 20.7571 -69.5151 -11518.1 -100.419 -3.14768 -96.6929 -13477.9 GPRESSURE: 1181600 804.953 89.8089 -51.3212 82.3107 838.822 -134.782 -20.2083 -69.149 -1183.84 PRESSAVG: 1181600 848.171 61.6572 -7.82125 61.6572 458.466 139.3 -28.2059 138.031 -1291.8 GPRESSAVG: 1181600 845.4 66.0633 -12.2213 61.255 446.905 141.25 -38.3585 140.564 -1283.34 ENERGY: 1181600 6388.0685 12100.7699 4951.1316 248.0324 -113537.7834 1391.5778 2.5099 0.0000 35189.1501 -53266.5431 308.3054 -88455.6932 -53081.3330 308.7321 -12173.8530 153.3124 455436.8077 4.9460 2.9877 SMD 1181700 -11.4467 -11.7807 1.88306 0 0 -578.208 PRESSURE: 1181700 -11850.3 204.228 156.686 204.228 -12515.8 508.529 142.865 510.192 -14235 GPRESSURE: 1181700 596.491 97.511 85.7789 138.357 -150.55 251.241 20.9046 213.098 -1994.94 PRESSAVG: 1181700 772.014 175.521 -29.5501 175.521 514.753 98.9697 -42.814 98.8991 -1284.53 GPRESSAVG: 1181700 779.125 169.36 -27.0978 177.381 525.423 96.0654 -48.8577 84.7401 -1298.96 ENERGY: 1181700 6492.5381 12053.8352 4946.1157 247.8757 -113530.7079 1301.1762 1.3445 0.0000 35188.3557 -53299.4667 308.2985 -88487.8224 -53111.3849 308.8888 -12867.0668 -516.3329 455195.0556 0.7441 1.8640 SMD 1181800 -11.7618 -12.1169 2.00788 0 0 -586.95 PRESSURE: 1181800 -11366.7 257.092 -80.8101 257.092 -11564 11.0563 -89.4502 10.4422 -13673.8 GPRESSURE: 1181800 1185.7 77.3464 -224.007 -55.923 783.61 91.8473 -141.789 74.2075 -1321.59 PRESSAVG: 1181800 861.179 89.684 4.1078 89.684 544.406 240.695 -5.95745 242.02 -1335.17 GPRESSAVG: 1181800 857.677 93.9268 4.85332 89.2028 536.949 239.545 0.191307 236.461 -1324.77 ENERGY: 1181800 6430.6798 12296.8315 5060.1914 273.0517 -113914.2834 1464.7920 1.1831 0.0000 35062.7784 -53324.7754 307.1983 -88387.5538 -53140.8144 309.4586 -12201.4763 215.9056 454823.7788 23.4733 23.2866 SMD 1181900 -11.5638 -11.9029 1.5726 0 0 -556.777 PRESSURE: 1181900 -11720.2 197.112 73.144 197.112 -11451.9 -283.546 52.1104 -272.047 -13054.3 GPRESSURE: 1181900 679.348 78.2371 32.7093 166.467 927.436 -200.399 11.8315 -17.0724 -895.242 PRESSAVG: 1181900 708.019 147.778 -22.9541 147.778 541.622 56.8352 -35.8483 61.5752 -1298.47 GPRESSAVG: 1181900 700.593 139.324 -12.5744 144.47 541.638 67.4028 -30.522 83.4184 -1297.73 ENERGY: 1181900 6330.4975 12217.2986 5049.3533 255.5612 -113571.0113 1303.8465 1.9593 0.0000 35108.5278 -53303.9670 307.5991 -88412.4949 -53120.1742 308.8046 -12075.4701 237.1808 454617.4296 -16.2778 -18.5008 SMD 1182000 -11.8893 -11.871 1.50872 0 0 -552.408 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1182000 -11328 -27.2329 48.9515 -27.2329 -11685 161.447 27.1341 180.816 -13008.3 GPRESSURE: 1182000 1000.05 -26.7281 100.1 50.2488 407.834 82.1271 105.411 202.838 -1030.02 PRESSAVG: 1182000 778.116 154.866 48.4235 154.866 554.276 68.9485 26.4398 83.7766 -1289.19 GPRESSAVG: 1182000 776.675 164.156 41.471 150.898 543.568 67.548 21.2315 65.1688 -1290.17 TIMING: 1182000 CPU: 27480, 0.0232789/step Wall: 27480, 0.0232789/step, 31.155 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1182000 6453.9449 12124.9984 5061.5587 247.0693 -113883.9473 1492.2647 1.8705 0.0000 35150.3504 -53351.8904 307.9655 -88502.2408 -53173.1571 308.3294 -12007.1248 125.9556 454343.7479 14.4020 10.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1182000 WRITING COORDINATES TO DCD FILE AT STEP 1182000 WRITING COORDINATES TO RESTART FILE AT STEP 1182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1182000 FINISHED WRITING RESTART VELOCITIES SMD 1182100 -11.717 -11.8306 1.19065 0 0 -530.379 PRESSURE: 1182100 -10956.2 212.76 -82.3579 212.76 -12014.8 317.86 -96.9777 333.19 -13258.1 GPRESSURE: 1182100 1202.6 86.0139 276.671 105.173 325.963 140.48 124.04 201.635 -1068.01 PRESSAVG: 1182100 804.394 75.6034 -3.61952 75.6034 489.078 96.1605 -23.4667 111.117 -1294.65 GPRESSAVG: 1182100 812.594 70.1882 -7.22221 71.7761 490.287 94.2595 -15.2134 121.31 -1296.06 ENERGY: 1182100 6391.9509 12176.5179 5022.7543 255.3123 -113566.4365 1225.1271 1.7034 0.0000 35074.0936 -53418.9770 307.2974 -88493.0706 -53232.2735 308.5991 -12076.3958 153.5177 454434.9556 -0.3913 2.2734 SMD 1182200 -11.6678 -11.8929 1.46973 0 0 -549.838 PRESSURE: 1182200 -12089.7 375.931 -411.696 375.931 -12203.2 -75.5293 -427.603 -67.2749 -14124.1 GPRESSURE: 1182200 140.572 188.467 -83.8947 94.1106 -302.927 16.9639 -225.806 151.924 -1725.21 PRESSAVG: 1182200 899.493 88.9362 -76.7799 88.9362 404.436 38.0613 -87.8959 49.2277 -1368.85 GPRESSAVG: 1182200 896.018 95.5461 -68.134 92.5328 413.755 30.8141 -101.731 49.5905 -1373.04 ENERGY: 1182200 6516.9301 12132.3133 4994.2865 253.7414 -113512.5319 1081.6497 1.8804 0.0000 35116.4108 -53415.3197 307.6682 -88531.7305 -53230.6382 307.8511 -12805.6752 -629.1900 454636.4561 -21.6410 -21.0880 SMD 1182300 -11.7969 -11.9998 1.13288 0 0 -526.504 PRESSURE: 1182300 -11415.9 499.548 134.912 499.548 -11710.2 116.334 119.561 122.643 -13423.8 GPRESSURE: 1182300 848.532 411.562 8.77351 156.361 640.669 259.028 223.772 79.0601 -995.066 PRESSAVG: 1182300 803.104 153.846 46.9225 153.846 488.116 103.34 30.7091 108.919 -1217.96 GPRESSAVG: 1182300 802.527 152.933 36.6577 161.239 481.597 106.474 39.3962 103.467 -1212.53 ENERGY: 1182300 6404.1896 12130.5177 5003.6084 253.7474 -114095.3132 1550.4033 0.7109 0.0000 35279.6513 -53472.4846 309.0984 -88752.1359 -53286.8866 308.7466 -12183.3197 164.7115 454169.9224 24.4193 23.8664 SMD 1182400 -11.5541 -11.9965 1.14183 0 0 -527.195 PRESSURE: 1182400 -11430.8 354.022 236.874 354.022 -11365.9 224.443 222.475 238.052 -13098 GPRESSURE: 1182400 868.357 176.156 328.904 326.104 780.138 97.578 221.82 127.186 -807.606 PRESSAVG: 1182400 700.62 41.5455 94.4491 41.5455 350.075 133.678 81.3191 142.757 -1261.55 GPRESSAVG: 1182400 701.078 33.192 93.3293 48.3512 355.443 127.828 80.0467 149.992 -1256.55 ENERGY: 1182400 6338.3352 12069.2079 5057.5340 251.7134 -113876.3033 1412.6910 0.7178 0.0000 35233.5659 -53512.5381 308.6946 -88746.1040 -53322.4148 308.5576 -11964.9093 280.2965 453707.9741 -70.2848 -66.6762 SMD 1182500 -11.9443 -11.5868 1.37095 0 0 -543.183 PRESSURE: 1182500 -11841.7 -176.131 -62.1807 -176.131 -11658.8 12.174 -71.0576 37.4611 -13939.5 GPRESSURE: 1182500 314.602 -5.47811 28.7627 -4.50356 170.815 17.5753 -27.1534 68.0271 -1765.91 PRESSAVG: 1182500 718.926 113.9 104.833 113.9 546.722 35.2813 94.9414 54.8322 -1351.05 GPRESSAVG: 1182500 716.963 115.172 112.998 113.328 542.584 34.0728 86.3826 57.6141 -1349.6 ENERGY: 1182500 6451.3567 12151.6358 4998.9686 253.7656 -113661.1855 1325.2755 1.3337 0.0000 34997.7079 -53481.1417 306.6282 -88478.8496 -53294.7647 308.5916 -12479.9751 -426.8321 454644.6078 -28.4675 -30.0168 SMD 1182600 -12.1112 -11.9608 1.33661 0 0 -540.867 PRESSURE: 1182600 -11833.9 48.2864 1.52549 48.2864 -11503.3 70.1447 2.48908 91.3148 -12894.1 GPRESSURE: 1182600 647.639 148.878 -49.3113 105.895 705.301 63.3697 -25.824 94.0453 -789.012 PRESSAVG: 1182600 731.405 59.6991 -1.90555 59.6991 530.777 126.995 -2.82098 151.48 -1214.11 GPRESSAVG: 1182600 737.551 63.0076 -14.636 49.0275 533.971 124.814 -6.07849 147.651 -1217.3 ENERGY: 1182600 6272.6080 12054.7125 5014.9050 234.3346 -113634.7609 1328.1801 1.8723 0.0000 35201.9747 -53526.1737 308.4178 -88728.1483 -53333.3584 307.9010 -12077.0868 187.9762 454186.9137 16.0230 18.0741 SMD 1182700 -11.6057 -12.0375 1.63608 0 0 -561.743 PRESSURE: 1182700 -11536.1 134.881 359.932 134.881 -11709.2 -138.795 362.243 -122.496 -12878.5 GPRESSURE: 1182700 900.898 175.604 116.719 305.638 496.117 -216.348 35.9438 18.5706 -948.552 PRESSAVG: 1182700 678.844 -15.6929 26.925 -15.6929 428.499 40.7159 32.5715 58.9169 -1119.86 GPRESSAVG: 1182700 674.744 -13.7776 26.5975 -15.2612 430.891 52.6047 37.6196 53.1376 -1121.89 ENERGY: 1182700 6331.8348 12071.3952 5017.9815 250.6847 -113673.8280 1315.4216 1.9567 0.0000 35154.2837 -53530.2698 308.0000 -88684.5535 -53342.7920 307.6042 -12041.2839 149.4878 454108.0895 -4.1720 -5.4173 SMD 1182800 -11.7945 -11.8924 1.39883 0 0 -545.329 PRESSURE: 1182800 -11189.9 -91.9304 -187.114 -91.9304 -11397.3 72.8511 -191.967 87.6415 -12752.1 GPRESSURE: 1182800 1187.82 -127.822 -164.451 -130.936 920.097 150.756 -162.722 -31.0095 -622.484 PRESSAVG: 1182800 783.297 170.361 32.0545 170.361 411.78 54.4988 32.5418 69.5068 -1315.45 GPRESSAVG: 1182800 783.622 166.694 36.7109 165.416 405.478 53.4757 37.0972 66.2747 -1315.6 ENERGY: 1182800 6376.2326 11945.9689 5028.7597 236.1800 -113616.1755 1511.6766 2.5911 0.0000 35086.0523 -53428.7143 307.4022 -88514.7666 -53244.5407 307.7452 -11779.7556 495.1454 454735.0683 -40.1253 -42.1682 SMD 1182900 -11.5742 -11.9311 1.43758 0 0 -548.091 PRESSURE: 1182900 -11495.9 384.557 107.997 384.557 -12064.2 -359.124 101.553 -334.914 -13542.4 GPRESSURE: 1182900 843.985 268.081 118.679 164.654 280.462 -250.264 69.8273 -93.8387 -1181.16 PRESSAVG: 1182900 787.111 149.475 43.4766 149.475 457.584 -44.6126 44.4048 -23.715 -1203.26 GPRESSAVG: 1182900 791.331 154.031 48.0373 157.786 457.301 -52.8309 58.0782 -15.0655 -1195.34 ENERGY: 1182900 6365.2690 12197.9510 5004.5358 249.6249 -113867.1830 1312.8541 2.2201 0.0000 35297.2958 -53437.4325 309.2530 -88734.7282 -53242.7349 307.7028 -12367.4962 -18.9044 454388.3668 13.8102 17.7623 SMD 1183000 -11.5684 -12.009 1.32875 0 0 -540.599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1183000 -11803.8 649.271 165.449 649.271 -11911.1 15.8353 160.303 36.281 -14212.4 GPRESSURE: 1183000 564.932 306.597 18.0752 382.32 249.299 -103.822 3.55852 127.314 -1805.25 PRESSAVG: 1183000 689.15 114.125 89.6606 114.125 499.051 50.4854 84.9898 72.1723 -1317.94 GPRESSAVG: 1183000 687.287 104.64 82.3811 110.56 510.992 53.7054 56.7225 70.3982 -1324.03 TIMING: 1183000 CPU: 27503.5, 0.0234906/step Wall: 27503.5, 0.0234906/step, 31.4317 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1183000 6469.3393 12201.4794 5015.0722 247.8175 -113486.3005 1108.4032 1.5052 0.0000 35042.4154 -53400.2684 307.0198 -88442.6838 -53208.8524 308.6309 -12642.4456 -330.3388 454991.3005 -43.2448 -41.9156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1183000 WRITING COORDINATES TO DCD FILE AT STEP 1183000 WRITING COORDINATES TO RESTART FILE AT STEP 1183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1183000 FINISHED WRITING RESTART VELOCITIES SMD 1183100 -11.4613 -11.9258 0.969786 0 0 -515.728 PRESSURE: 1183100 -11994.9 36.406 -126.915 36.406 -12076.8 -52.195 -142.887 -29.3831 -13913 GPRESSURE: 1183100 408.467 -334.886 -66.4843 38.3177 419.123 -6.87405 -207.702 51.7925 -1320.79 PRESSAVG: 1183100 764.985 217.584 69.7054 217.584 555.68 56.6531 62.1525 76.038 -1233.26 GPRESSAVG: 1183100 764.168 224.996 79.912 220.328 548.737 59.65 68.8554 78.6874 -1233.25 ENERGY: 1183100 6347.7509 12081.4772 4986.9102 255.2643 -113788.4717 1413.2512 2.1976 0.0000 35321.1895 -53380.4308 309.4623 -88701.6203 -53191.4970 308.5961 -12661.5886 -164.3983 454220.0021 29.1355 26.5527 SMD 1183200 -11.465 -11.9014 1.46396 0 0 -550.132 PRESSURE: 1183200 -11803.8 71.2628 57.769 71.2628 -12546 39.1 43.9291 61.214 -14102.6 GPRESSURE: 1183200 349.452 35.0267 192.019 27.9023 6.17128 22.3783 -57.6775 -41.5566 -1856.44 PRESSAVG: 1183200 778.186 160.618 128.126 160.618 447.406 -14.73 115.43 9.04386 -1230.86 GPRESSAVG: 1183200 776.226 149.608 122.242 162.832 440.992 -13.5978 127.328 4.30646 -1232.42 ENERGY: 1183200 6436.2656 12158.9915 4984.9336 269.5841 -113347.3870 1040.7487 1.7882 0.0000 35140.5593 -53314.5160 307.8797 -88455.0753 -53129.9448 308.4194 -12817.4729 -500.2732 455973.5305 -1.7544 -5.0662 SMD 1183300 -11.2728 -11.7969 1.56849 0 0 -557.464 PRESSURE: 1183300 -11096.2 281.19 379.503 281.19 -11516.4 -88.0378 364.419 -67.2903 -12945.5 GPRESSURE: 1183300 1260.74 138.985 276.848 88.6812 1000.14 -232.29 290.146 13.7291 -815.746 PRESSAVG: 1183300 775.175 198.6 108.565 198.6 439.141 58.8914 91.8973 84.2827 -1317.59 GPRESSAVG: 1183300 779.722 210.291 106.838 198.25 438.54 54.3795 90.4681 90.3262 -1319.93 ENERGY: 1183300 6358.8421 12101.3212 5035.1970 235.6937 -113669.0408 1440.5020 2.6970 0.0000 35154.7802 -53340.0075 308.0043 -88494.7877 -53156.3623 308.0116 -11852.7010 481.7132 454573.4365 -34.4234 -33.8878 SMD 1183400 -11.2699 -11.8003 1.46322 0 0 -550.219 PRESSURE: 1183400 -11950.5 141.579 42.675 141.579 -12295.3 -1.93219 24.7699 16.2938 -13337.2 GPRESSURE: 1183400 394.869 12.526 52.6568 -40.7451 251.909 38.8063 25.56 8.72818 -1287.51 PRESSAVG: 1183400 776.86 150.359 55.425 150.359 526.944 5.70006 36.0243 30.8356 -1289.52 GPRESSAVG: 1183400 772.836 140.132 60.8344 155.037 528.474 16.9315 28.7717 25.9741 -1292.96 ENERGY: 1183400 6412.3525 12187.9833 4982.9045 251.3191 -113456.0576 1189.0173 4.2310 0.0000 35133.1332 -53295.1166 307.8147 -88428.2498 -53109.8024 308.4602 -12527.6696 -213.5765 455321.5275 4.7611 2.7846 SMD 1183500 -11.6446 -11.5873 1.59735 0 0 -559.608 PRESSURE: 1183500 -11653.6 192.98 -107.134 192.98 -12094.5 34.7258 -126.746 51.6472 -13572.7 GPRESSURE: 1183500 433.894 2.26241 -106.377 261.43 209.106 -180.989 23.2009 50.9383 -1633.04 PRESSAVG: 1183500 679.843 157.885 34.3474 157.885 562.281 -16.9195 11.8578 2.99174 -1169.42 GPRESSAVG: 1183500 669.102 163.362 32.1255 144.123 560.847 -16.7111 11.6064 8.44124 -1166.04 ENERGY: 1183500 6546.1982 12105.8536 4941.5453 251.5147 -113359.6769 1000.9391 2.8564 0.0000 35135.1760 -53375.5936 307.8326 -88510.7696 -53193.6248 308.3914 -12440.2601 -330.0115 455334.2472 24.2348 21.3021 SMD 1183600 -11.4669 -11.4167 1.2498 0 0 -535.53 PRESSURE: 1183600 -11005.4 -230.649 -31.2969 -230.649 -11509.5 -62.7561 -55.8483 -53.3583 -13150.7 GPRESSURE: 1183600 986.678 44.4765 -69.6804 102.652 619.559 -109.987 -63.537 43.3882 -841.675 PRESSAVG: 1183600 639.854 55.7836 -21.7098 55.7836 540.067 -75.2195 -43.7218 -62.6618 -1166.67 GPRESSAVG: 1183600 652.006 62.5982 -29.8491 64.374 537.517 -80.1473 -42.701 -70.6489 -1167.38 ENERGY: 1183600 6398.5414 12163.7293 4982.4867 230.0343 -113816.5622 1250.2342 2.8773 0.0000 35448.4847 -53340.1743 310.5776 -88788.6590 -53151.4407 308.6192 -11888.5400 254.8541 453704.9740 4.4170 7.3825 SMD 1183700 -11.4311 -11.3339 1.22523 0 0 -533.893 PRESSURE: 1183700 -12210 -357.184 97.9837 -357.184 -12157.4 -408.254 90.0438 -387.888 -13851.6 GPRESSURE: 1183700 -170.402 61.3353 70.6354 -106.192 10.025 -193.428 -26.3693 -223.126 -1544.4 PRESSAVG: 1183700 653.347 97.8217 -22.3162 97.8217 514.972 -99.4449 -43.8092 -84.979 -1255.33 GPRESSAVG: 1183700 656.719 93.7008 -19.3589 99.4503 518.174 -92.071 -39.5059 -89.9198 -1246.12 ENERGY: 1183700 6480.8365 12122.7077 5006.0494 242.3097 -113440.2843 1051.0093 1.6767 0.0000 35228.7199 -53306.9751 308.6521 -88535.6950 -53119.2181 308.9111 -12739.6822 -568.2587 454850.6705 -29.0036 -23.7412 SMD 1183800 -11.7997 -11.327 1.34421 0 0 -542.229 PRESSURE: 1183800 -10962.1 -291.748 479.501 -291.748 -11586.2 -168.773 461.949 -147.219 -13580.6 GPRESSURE: 1183800 939.057 -209.344 379.906 47.5572 758.503 -89.5252 323.06 -64.7451 -1250.4 PRESSAVG: 1183800 715.611 66.4279 140.495 66.4279 610.315 -44.3385 126.667 -28.8802 -1333.73 GPRESSAVG: 1183800 713.08 67.4295 140.392 60.4423 612.353 -41.153 124.07 -23.8849 -1339.18 ENERGY: 1183800 6405.9597 12263.9526 5053.3271 240.5724 -113512.7049 1387.3646 1.5963 0.0000 34976.4918 -53183.4404 306.4423 -88159.9323 -53000.8516 309.0602 -12042.9675 149.0537 456190.6953 -2.6018 -4.5822 SMD 1183900 -11.2674 -11.4743 1.29358 0 0 -538.78 PRESSURE: 1183900 -11938.8 -334.587 218.214 -334.587 -12059.7 -127.414 195.556 -110.387 -13824.7 GPRESSURE: 1183900 567.772 -143.737 156.359 -95.7593 292.921 -115.238 197.055 -64.3528 -1511.25 PRESSAVG: 1183900 591.296 17.4952 80.4713 17.4952 539.022 -57.8112 60.5673 -37.0084 -1182.01 GPRESSAVG: 1183900 598.881 11.0543 80.2136 14.6802 540.116 -64.7006 63.599 -29.7424 -1186.11 ENERGY: 1183900 6423.2869 12214.7690 4973.2992 244.8794 -113704.0661 1420.2105 1.6959 0.0000 35289.8209 -53136.1042 309.1875 -88425.9252 -52951.4751 309.2661 -12607.7624 -216.8516 455684.4283 -17.2311 -15.7059 SMD 1184000 -11.491 -11.4654 1.28789 0 0 -538.454 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1184000 -11943 -32.9271 501.323 -32.9271 -11593.2 143.648 482.443 157.373 -12914.2 GPRESSURE: 1184000 395.059 180.321 383.701 81.3445 753.622 136.126 307.285 55.8992 -836.47 PRESSAVG: 1184000 693.484 -6.77948 108.98 -6.77948 538.722 -40.6026 88.4994 -28.3116 -1198.83 GPRESSAVG: 1184000 683.54 -3.55413 111.995 -11.7515 535.355 -42.1478 83.4363 -34.8568 -1187.95 TIMING: 1184000 CPU: 27527, 0.023498/step Wall: 27527, 0.023498/step, 31.4351 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1184000 6406.8003 12132.2066 4993.8660 231.3251 -113636.3446 1377.9201 1.4104 0.0000 35266.1110 -53226.7051 308.9797 -88492.8161 -53037.2132 308.7395 -12150.0999 104.0707 454902.8430 11.1258 10.3141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1184000 WRITING COORDINATES TO DCD FILE AT STEP 1184000 WRITING COORDINATES TO RESTART FILE AT STEP 1184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1184000 FINISHED WRITING RESTART VELOCITIES SMD 1184100 -12.102 -11.3493 0.957452 0 0 -515.566 PRESSURE: 1184100 -11555.7 57.7912 113.366 57.7912 -11267.9 229.161 103.626 240.107 -12816.9 GPRESSURE: 1184100 764.716 29.8284 76.9252 -42.7525 999.86 154.908 5.85377 296.257 -786.06 PRESSAVG: 1184100 493.794 -34.2896 18.9805 -34.2896 670.653 -45.77 4.41374 -36.0381 -1085.29 GPRESSAVG: 1184100 486.911 -35.7107 20.3962 -35.0926 671.819 -39.9854 -3.5605 -40.2045 -1090.54 ENERGY: 1184100 6394.9055 12204.0102 4967.8131 220.0711 -113567.9026 1429.7984 1.2375 0.0000 35126.2069 -53223.8601 307.7540 -88350.0669 -53038.6397 308.2914 -11880.1583 326.1723 454857.2012 26.3854 22.7302 SMD 1184200 -12.1476 -11.583 1.3996 0 0 -546.355 PRESSURE: 1184200 -12089.2 -64.9206 176.408 -64.9206 -11766.1 -83.0193 169.58 -70.5479 -13724.8 GPRESSURE: 1184200 287.126 -30.7827 -47.3369 -60.1686 505.179 -29.2222 84.5155 -197.728 -1506.52 PRESSAVG: 1184200 614.677 -10.4792 68.7974 -10.4792 491.82 17.8513 59.6703 30.151 -1103.69 GPRESSAVG: 1184200 628.734 -17.7084 59.9931 0.646324 499.04 4.03159 71.5682 42.2742 -1120.13 ENERGY: 1184200 6460.8516 12201.3474 5011.4743 237.4735 -113880.8006 1426.6114 1.3131 0.0000 35287.8534 -53253.8758 309.1702 -88541.7292 -53069.7424 308.9943 -12526.6936 -238.0712 455123.6947 0.9351 2.5490 LDB: ============= START OF LOAD BALANCING ============== 27576.1 LDB: ============== END OF LOAD BALANCING =============== 27576.1 SMD 1184300 -11.6958 -11.3465 1.24766 0 0 -535.868 PRESSURE: 1184300 -11534.7 -42.7036 194.326 -42.7036 -11793.7 -230.134 193.835 -225.75 -13523.3 GPRESSURE: 1184300 719.573 -96.1614 -81.9392 -6.36366 237.809 -16.529 33.4286 -30.0547 -1313.84 PRESSAVG: 1184300 704.263 -36.6305 -25.0662 -36.6305 548.01 -34.9839 -32.2215 -27.3634 -1266.83 GPRESSAVG: 1184300 697.837 -28.0582 -29.6274 -20.8734 544.923 -24.9186 -37.2951 -35.9303 -1247.52 ENERGY: 1184300 6500.3627 12218.9616 5033.5039 239.9467 -113843.4502 1397.4181 1.3563 0.0000 35214.8676 -53237.0332 308.5308 -88451.9008 -53051.6232 309.5613 -12283.8776 -118.8187 454814.1036 -4.8530 -1.5878 LDB: ============= START OF LOAD BALANCING ============== 27578.4 LDB: TIME 27578.4 LOAD: AVG 1.53835 MAX 1.58749 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25637 LDB: TIME 27578.4 LOAD: AVG 1.53835 MAX 1.58749 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25637 LDB: ============== END OF LOAD BALANCING =============== 27578.4 SMD 1184400 -11.4981 -11.9243 1.04394 0 0 -521.783 PRESSURE: 1184400 -11712.8 -205.235 115.74 -205.235 -12023 -182.446 111.281 -190.81 -13459.1 GPRESSURE: 1184400 945.327 -173.853 -26.4816 -132.852 263.26 -21.9825 135.712 -58.8693 -1203.65 PRESSAVG: 1184400 668.761 -69.0415 83.3816 -69.0415 596.799 -12.7964 78.0033 -16.0249 -1272.36 GPRESSAVG: 1184400 669.429 -65.2416 81.4762 -84.4071 600.65 -27.7088 75.6472 -7.35419 -1281.94 ENERGY: 1184400 6400.6717 12299.2832 5000.6395 239.8426 -113598.4299 1274.9501 1.3173 0.0000 35052.3353 -53329.3902 307.1068 -88381.7256 -53137.1700 308.6418 -12398.3126 1.6454 455516.2973 -2.2668 -3.9530 SMD 1184500 -11.6221 -11.5874 1.01859 0 0 -520.091 PRESSURE: 1184500 -11608.9 -520.734 104.522 -520.734 -12365.8 -161.622 93.3184 -158.007 -13259.7 GPRESSURE: 1184500 1075.57 -353.968 45.8907 -307.26 200.362 -12.3207 174.82 -14.7747 -1046.46 PRESSAVG: 1184500 660.666 -97.8266 21.6936 -97.8266 492.08 -13.4134 9.52418 -16.0625 -1126.59 GPRESSAVG: 1184500 654.093 -91.3402 29.068 -102.485 499.651 -6.58513 7.25678 -13.9519 -1125.58 ENERGY: 1184500 6384.5267 12259.2204 4976.1312 241.0134 -113671.1600 1267.6000 1.2177 0.0000 35161.5728 -53379.8778 308.0638 -88541.4506 -53196.3384 308.5081 -12411.4655 76.4913 455403.7709 8.7171 9.3897 SMD 1184600 -11.5299 -11.3675 1.12166 0 0 -527.322 PRESSURE: 1184600 -11618.9 -65.9287 117.613 -65.9287 -11794.7 -41.5596 113.835 -46.6909 -13165.8 GPRESSURE: 1184600 793.274 169.022 31.1288 97.6102 402.157 79.0527 76.177 -62.0808 -1188.78 PRESSAVG: 1184600 641.827 -60.4133 106.019 -60.4133 483.039 21.9474 104.277 22.1826 -1156.64 GPRESSAVG: 1184600 647.447 -73.4047 104.069 -52.767 472.968 20.3868 105.667 15.2829 -1154.93 ENERGY: 1184600 6479.7331 12062.1288 5020.5452 256.6726 -113276.9955 1122.3106 1.8391 0.0000 34968.1924 -53365.5738 306.3696 -88333.7661 -53177.4609 308.3136 -12193.1388 2.2178 454772.3533 -10.5905 -11.5062 SMD 1184700 -11.0894 -11.5402 1.46574 0 0 -551.298 PRESSURE: 1184700 -11886.9 -329.092 -29.4175 -329.092 -11485.4 -101.662 -33.3307 -99.9979 -12808.1 GPRESSURE: 1184700 775.892 -65.1963 -28.6673 -1.42051 947.878 12.9232 95.5114 -138.816 -1128.83 PRESSAVG: 1184700 586.223 -85.0039 149.957 -85.0039 649.598 37.5937 148.474 35.9519 -1228.84 GPRESSAVG: 1184700 585.2 -77.1087 136.808 -94.0729 641.107 44.7223 162.693 32.8014 -1227.67 ENERGY: 1184700 6453.6861 12236.9045 4963.2590 241.2116 -113663.2402 1333.2099 0.6751 0.0000 35116.3371 -53317.9568 307.6675 -88434.2940 -53130.1085 307.9787 -12060.1377 198.3122 455365.6417 2.3263 -0.4542 SMD 1184800 -11.27 -11.5591 1.1045 0 0 -526.269 PRESSURE: 1184800 -12050.5 -252.693 -43.7276 -252.693 -11844.5 -88.8602 -51.5637 -82.2012 -13177.4 GPRESSURE: 1184800 486.802 5.30176 25.3873 -12.9928 759.842 139.561 59.7285 74.5039 -1182.4 PRESSAVG: 1184800 575.274 -70.8706 25.2511 -70.8706 593.062 -158.972 19.0395 -150.777 -1169.41 GPRESSAVG: 1184800 571.682 -77.7224 43.2444 -66.5603 599.497 -158.522 4.63018 -146.944 -1169.25 ENERGY: 1184800 6464.3896 12169.6257 5048.3978 228.9433 -113492.1651 1065.8406 1.4285 0.0000 35171.6603 -53341.8791 308.1522 -88513.5395 -53152.5297 308.2680 -12357.4630 21.4159 454815.9354 -0.3577 0.6446 SMD 1184900 -11.2972 -11.551 1.53169 0 0 -556.019 PRESSURE: 1184900 -11619.2 -361.994 218.346 -361.994 -11799.4 -176.719 212.879 -165.055 -14259 GPRESSURE: 1184900 660.091 -204.16 198.301 -142.7 150.762 94.3897 271.712 30.8637 -2141.75 PRESSAVG: 1184900 613.822 -15.2767 35.9978 -15.2767 613.353 30.8756 26.9567 39.4065 -1245.59 GPRESSAVG: 1184900 616.466 -15.8802 27.5634 -13.8837 603.2 37.2446 29.5458 32.0255 -1249.49 ENERGY: 1184900 6490.0832 12128.6394 4997.6181 243.9221 -113280.4197 883.4812 0.9747 0.0000 35184.4633 -53351.2378 308.2644 -88535.7010 -53164.5367 308.6945 -12559.2028 -443.6330 454745.5940 -6.1378 -9.9422 SMD 1185000 -11.5565 -11.7112 1.51919 0 0 -555.22 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1185000 -11391.2 108.379 42.536 108.379 -11566.4 -96.2896 33.3409 -84.0416 -13601.2 GPRESSURE: 1185000 824.023 253.304 64.6255 178.116 496.986 -12.4837 127.394 154.277 -1496.12 PRESSAVG: 1185000 801.504 5.72005 83.9783 5.72005 553.801 -25.9953 75.9415 -12.7923 -1321.62 GPRESSAVG: 1185000 800.997 15.389 89.2902 -3.36774 557.953 -31.7749 85.0844 -13.3852 -1322.84 TIMING: 1185000 CPU: 27550.3, 0.0232539/step Wall: 27550.3, 0.0232539/step, 31.1021 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1185000 6313.3712 12279.5406 5048.4308 247.8633 -113290.3660 904.4017 0.9852 0.0000 35137.3080 -53358.4651 307.8512 -88495.7731 -53171.4782 308.4430 -12186.2750 -58.3685 455347.4976 11.2268 12.0379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1185000 WRITING COORDINATES TO DCD FILE AT STEP 1185000 WRITING COORDINATES TO RESTART FILE AT STEP 1185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1185000 FINISHED WRITING RESTART VELOCITIES SMD 1185100 -11.4611 -11.9134 1.68293 0 0 -566.666 PRESSURE: 1185100 -11797.7 -293.92 -134.956 -293.92 -12005.1 -267.089 -155.999 -251.488 -13794.4 GPRESSURE: 1185100 531.653 -93.7852 -80.295 -139.484 202.527 14.4807 -211.741 -200.101 -1499.3 PRESSAVG: 1185100 712.637 -35.3419 108.876 -35.3419 527.264 -104.45 92.6533 -91.1846 -1239.47 GPRESSAVG: 1185100 715.937 -43.4952 103.279 -25.7984 529.072 -111.134 92.7708 -80.546 -1241.25 ENERGY: 1185100 6319.2669 12243.9406 4948.9792 247.6353 -113440.2498 1193.0573 1.7707 0.0000 35108.9123 -53376.6875 307.6025 -88485.5998 -53186.8694 308.1809 -12532.4038 -255.0397 453974.1174 0.1421 1.2541 SMD 1185200 -11.4056 -11.8648 1.66866 0 0 -565.744 PRESSURE: 1185200 -11036.8 -487.554 -5.61712 -487.554 -11246.3 158.49 -26.5846 176.344 -13262.5 GPRESSURE: 1185200 1272.04 -388.111 60.0497 -166.388 818.248 350.602 80.0948 293.75 -1061.69 PRESSAVG: 1185200 689.925 0.459064 59.4753 0.459064 463.197 -17.9673 39.0616 -0.707925 -1188.9 GPRESSAVG: 1185200 689.001 3.35686 62.9035 2.0526 468.59 -14.4398 33.9218 -10.9618 -1189.66 ENERGY: 1185200 6278.1762 12253.7638 5048.6026 244.9145 -113574.5826 1302.4071 2.1125 0.0000 35117.1243 -53327.4818 307.6744 -88444.6060 -53132.3081 307.8752 -11848.5439 342.8647 454184.5173 -11.9268 -10.6883 SMD 1185300 -11.4336 -11.7981 1.72574 0 0 -569.779 PRESSURE: 1185300 -11387.5 25.7691 -120.304 25.7691 -10763.1 -45.9683 -138.306 -42.3045 -13660.6 GPRESSURE: 1185300 1032.68 195.642 -63.1504 129.776 934.403 73.9271 -66.4967 -58.1579 -1407.66 PRESSAVG: 1185300 701.569 -46.6022 -2.12027 -46.6022 607.982 -9.22208 -24.2145 0.0785817 -1257.07 GPRESSAVG: 1185300 701.275 -46.9709 -0.229492 -47.3327 612.19 -19.3975 -22.8385 6.08617 -1253.08 ENERGY: 1185300 6308.6479 12149.8202 5036.1833 256.8749 -113357.4329 1227.1355 2.1788 0.0000 35016.6486 -53359.9437 306.7941 -88376.5923 -53166.0656 308.1459 -11937.0651 186.4722 455176.3871 17.4946 20.1281 SMD 1185400 -11.3563 -11.9078 2.0361 0 0 -591.412 PRESSURE: 1185400 -11481.6 -661.182 428.287 -661.182 -11429.9 -11.7708 405.155 -6.86378 -13406.1 GPRESSURE: 1185400 947.382 -466.77 342.307 -411.751 537.298 -31.3326 21.1402 119.564 -1250.36 PRESSAVG: 1185400 706.974 -139.253 60.5338 -139.253 626.75 -64.5784 41.1084 -60.4317 -1338.39 GPRESSAVG: 1185400 712.252 -129.072 54.3142 -142.732 617.154 -55.0268 40.1873 -58.0929 -1332.56 ENERGY: 1185400 6418.2267 12339.4456 4996.5379 266.0676 -113661.6162 1230.2464 2.8236 0.0000 35060.1162 -53348.1523 307.1749 -88408.2685 -53168.7750 308.5266 -12105.8484 78.1079 454650.1595 -1.5544 -1.0527 SMD 1185500 -11.6475 -12.1313 1.30519 0 0 -540.699 PRESSURE: 1185500 -11986.3 -303.604 249.088 -303.604 -11742 -133.994 231.739 -124.469 -13762.6 GPRESSURE: 1185500 475.57 -219.363 30.3982 102.966 588.02 -61.551 -3.59284 -146.602 -1612.33 PRESSAVG: 1185500 790.338 -73.1343 39.0338 -73.1343 472.013 -51.8873 21.9281 -41.3 -1309.33 GPRESSAVG: 1185500 787.186 -83.4456 47.7063 -71.5544 478.796 -49.7037 21.368 -52.9572 -1312.82 ENERGY: 1185500 6335.0592 12097.6741 4993.3439 233.8016 -113740.6907 1265.9295 1.4815 0.0000 35365.3783 -53448.0225 309.8494 -88813.4008 -53256.8752 308.4438 -12496.9691 -182.9126 454818.4658 -15.6598 -15.6139 SMD 1185600 -11.6149 -11.8863 1.64735 0 0 -564.541 PRESSURE: 1185600 -11490.3 -374.337 197.201 -374.337 -11854.9 132.216 173.947 153.402 -13729.5 GPRESSURE: 1185600 703.803 0.773383 -150.818 63.3713 381.342 83.4025 100.526 163.988 -1256.12 PRESSAVG: 1185600 860.806 -94.018 129.244 -94.018 533.343 -34.8768 109.777 -20.1834 -1328.69 GPRESSAVG: 1185600 851.544 -101.256 118.265 -100.054 533.612 -36.5462 106.257 -15.6314 -1333.84 ENERGY: 1185600 6448.8399 12258.0983 4976.2021 259.0089 -113628.8971 1235.6888 3.0331 0.0000 34984.5636 -53463.4624 306.5130 -88448.0261 -53283.6870 308.5617 -12358.2148 -56.9933 455646.3771 21.8183 17.1055 SMD 1185700 -11.3251 -11.7032 1.34865 0 0 -543.857 PRESSURE: 1185700 -10820.5 -362.486 349.786 -362.486 -12023.1 -138.533 329.502 -131.206 -13291.6 GPRESSURE: 1185700 1428.45 -75.8201 209.593 -118.892 401 -75.1245 -7.40726 -9.97062 -1004.1 PRESSAVG: 1185700 909.298 -103.557 105.583 -103.557 348.007 22.8717 82.7779 34.989 -1206.97 GPRESSAVG: 1185700 907.955 -93.9528 105.054 -101.627 353.163 22.9939 88.7024 36.7271 -1205.71 ENERGY: 1185700 6401.7839 12035.1039 5001.0258 250.1873 -113458.6658 1229.3518 3.0164 0.0000 35146.1808 -53392.0158 307.9290 -88538.1966 -53199.8447 307.9173 -12045.0690 275.1177 456070.7354 16.7777 18.4684 SMD 1185800 -11.3692 -11.8127 1.27437 0 0 -538.766 PRESSURE: 1185800 -11623.8 -223.204 159.238 -223.204 -12013.1 -98.4365 141.847 -85.9308 -13171.9 GPRESSURE: 1185800 753.855 -137.098 -5.21057 -168.752 566.036 10.4553 87.8642 -138.017 -1106.5 PRESSAVG: 1185800 702.52 26.9242 31.7742 26.9242 424.674 -7.34607 16.1681 -3.89829 -1136.42 GPRESSAVG: 1185800 707.999 22.4154 38.0461 18.3464 420.659 -9.00886 10.5463 2.38168 -1135.62 ENERGY: 1185800 6464.8480 12193.0792 4988.1216 236.3559 -113809.4484 1408.8517 1.7093 0.0000 35184.6370 -53331.8458 308.2659 -88516.4828 -53145.8483 307.9003 -12269.5864 71.1312 456154.6779 -3.0741 -2.3217 SMD 1185900 -11.6912 -11.6981 1.36971 0 0 -545.459 PRESSURE: 1185900 -11023.1 -93.8334 527.729 -93.8334 -12037.2 137.359 511.443 151.104 -13069.3 GPRESSURE: 1185900 1072.73 -42.874 173.65 -28.5398 630.5 172.707 224.888 171.371 -760.995 PRESSAVG: 1185900 813.902 21.6228 68.4185 21.6228 310.688 -16.7938 52.9308 -3.38765 -1141.54 GPRESSAVG: 1185900 815.52 32.243 59.9796 22.9309 302.728 -20.995 55.4709 2.22728 -1142.09 ENERGY: 1185900 6442.1805 12248.3240 4960.6819 261.6841 -113912.4857 1430.6383 1.7230 0.0000 35247.6116 -53319.6424 308.8177 -88567.2540 -53134.1179 308.6974 -12043.2059 314.0774 455459.6564 -5.6496 -7.9458 SMD 1186000 -11.4697 -12.1598 1.40957 0 0 -548.299 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1186000 -11679.5 392.933 -198.23 392.933 -11797.4 -373.111 -213.541 -361.539 -13375.6 GPRESSURE: 1186000 345.954 242.341 -109.715 219.575 322.913 -62.4058 -194.149 -108.098 -1310.49 PRESSAVG: 1186000 870.792 151.382 165.084 151.382 341.859 78.0774 148.58 92.9012 -1225.16 GPRESSAVG: 1186000 872.837 142.123 172.598 150.426 348.75 82.0707 153.374 84.4442 -1226.74 TIMING: 1186000 CPU: 27573.5, 0.0232554/step Wall: 27573.5, 0.0232554/step, 31.0976 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1186000 6418.0555 12155.0752 5011.8298 245.3698 -113758.6326 1232.0427 1.5882 0.0000 35287.4887 -53407.1828 309.1670 -88694.6715 -53218.4030 308.1504 -12284.1651 -213.8755 455700.7142 -4.1684 -1.7164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1186000 WRITING COORDINATES TO DCD FILE AT STEP 1186000 WRITING COORDINATES TO RESTART FILE AT STEP 1186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1186000 FINISHED WRITING RESTART VELOCITIES SMD 1186100 -11.4627 -12.1866 1.37816 0 0 -546.185 PRESSURE: 1186100 -11690.6 -74.5167 -21.9792 -74.5167 -11830.6 -162.051 -43.3702 -162.238 -13123.2 GPRESSURE: 1186100 392.581 -106.202 -206.291 -90.6633 93.0967 104.641 -35.1594 -218.349 -1289.01 PRESSAVG: 1186100 830.295 131.33 107.607 131.33 415.445 -126.357 83.742 -116.117 -1233.75 GPRESSAVG: 1186100 831.381 125.674 113.189 141.096 416.037 -128.726 74.9922 -115.501 -1228.34 ENERGY: 1186100 6462.3220 12322.1091 4970.8564 238.3404 -113604.5973 1145.2494 2.3942 0.0000 35067.8891 -53395.4367 307.2430 -88463.3258 -53208.2587 308.5519 -12214.8051 -267.7791 455872.4300 3.9954 6.3598 SMD 1186200 -11.5644 -12.1499 1.29752 0 0 -540.652 PRESSURE: 1186200 -11737.5 435.298 378.381 435.298 -11758.5 -58.2783 354.601 -44.4939 -12908.9 GPRESSURE: 1186200 857.729 70.867 448.291 193.725 699.448 15.2961 284.279 -44.4211 -643.502 PRESSAVG: 1186200 742.044 144.67 70.2681 144.67 396.699 -7.5959 46.1018 2.02951 -1200.09 GPRESSAVG: 1186200 741.966 144.028 59.4317 144.426 402.99 -12.543 49.6031 8.82771 -1197.87 ENERGY: 1186200 6334.6669 12199.3652 4962.3123 240.0186 -113559.5652 1219.0161 3.1464 0.0000 35186.8311 -53414.2086 308.2851 -88601.0397 -53230.2084 308.4784 -12134.9519 304.5581 455303.4544 -20.4490 -17.6388 SMD 1186300 -11.2837 -11.7445 1.28212 0 0 -539.652 PRESSURE: 1186300 -12033.4 460.044 108.964 460.044 -12159.7 -457.188 91.7742 -442.154 -13507.1 GPRESSURE: 1186300 591.216 292.165 267.709 300.926 375.486 -403.092 145.637 -453.974 -1190.69 PRESSAVG: 1186300 771.878 167.521 112.021 167.521 353.015 -72.3302 95.3541 -63.7242 -1166.32 GPRESSAVG: 1186300 770.086 178.811 116.71 156.829 343.953 -73.3393 95.4248 -66.2711 -1162.81 ENERGY: 1186300 6484.3380 12343.2197 5022.2069 234.3975 -113470.3915 1046.1920 1.6443 0.0000 34853.3309 -53485.0623 305.3632 -88338.3932 -53298.2945 308.0617 -12566.7324 -74.6619 455642.2064 -13.8098 -16.2566 SMD 1186400 -11.51 -11.9629 0.848699 0 0 -509.608 PRESSURE: 1186400 -12339.7 119.771 -239.432 119.771 -12693 -112.373 -255.761 -99.9728 -14068.8 GPRESSURE: 1186400 337.297 161.46 -244.439 49.3004 -296.594 -105.219 -214.601 -104.386 -1820.02 PRESSAVG: 1186400 648.666 125.766 116.327 125.766 388.393 -100.905 97.3254 -88.5999 -1006.92 GPRESSAVG: 1186400 643.773 121.544 110.233 129.518 384.586 -94.8385 95.1099 -81.674 -1017.46 ENERGY: 1186400 6426.2620 12232.7851 5042.0188 245.6401 -113216.7312 756.8886 1.7594 0.0000 35035.4095 -53475.9677 306.9585 -88511.3772 -53283.3534 307.5145 -13033.8391 -593.1073 456506.8383 10.0452 3.6342 SMD 1186500 -11.2923 -11.6109 1.15941 0 0 -531.265 PRESSURE: 1186500 -11735 92.7309 -156.051 92.7309 -11938.1 -348.218 -170.7 -326.364 -13511.8 GPRESSURE: 1186500 742.376 339.501 -21.5784 231.471 215.318 -81.4518 -91.3486 -120.127 -1309.57 PRESSAVG: 1186500 722.054 107.265 -10.9577 107.265 389.847 -62.0445 -25.5945 -45.0879 -1081.14 GPRESSAVG: 1186500 725.396 109.451 1.30227 113.127 388.525 -63.0927 -24.6494 -42.0068 -1075.39 ENERGY: 1186500 6523.5333 12291.4826 5013.1074 255.3581 -113863.5823 1170.1163 2.0958 0.0000 35195.8141 -53412.0747 308.3638 -88607.8888 -53231.5591 308.8858 -12394.9838 -117.2927 454650.0420 10.2537 12.8439 SMD 1186600 -11.5154 -11.9088 1.0993 0 0 -527.158 PRESSURE: 1186600 -11797.1 28.0853 354.761 28.0853 -11321.5 90.5052 349.972 101.737 -13311.1 GPRESSURE: 1186600 671.544 126.037 297.196 -94.1826 670.239 184.528 273.028 109.713 -1113.71 PRESSAVG: 1186600 672.874 112.942 48.996 112.942 436.409 -12.925 40.404 2.35023 -1142.41 GPRESSAVG: 1186600 672.947 106.106 39.4242 110.42 446.345 -9.13608 45.3252 -7.01942 -1151.62 ENERGY: 1186600 6374.7905 12263.0029 4996.4507 238.3832 -113584.5596 1291.4709 1.8496 0.0000 34996.4207 -53422.1911 306.6169 -88418.6118 -53236.3001 308.0060 -12143.2381 76.0247 454829.4854 -11.0407 -10.7755 SMD 1186700 -11.0467 -11.7151 1.29746 0 0 -540.996 PRESSURE: 1186700 -11793.9 44.9434 85.9241 44.9434 -11907.8 -47.9329 78.7941 -39.7263 -13564.6 GPRESSURE: 1186700 833.048 133.102 -89.3634 212.813 326.271 -52.2492 18.4057 77.728 -1197.88 PRESSAVG: 1186700 790.912 70.8683 71.9943 70.8683 456.386 8.93219 61.5576 20.1838 -1170.24 GPRESSAVG: 1186700 785.011 78.8264 73.3851 71.6154 454.683 14.0747 50.1114 11.0309 -1168.37 ENERGY: 1186700 6439.7462 12230.6024 4981.4543 251.5628 -113694.0654 1313.9504 2.3782 0.0000 35089.2626 -53385.1084 307.4303 -88474.3710 -53200.6727 307.7174 -12422.0693 -12.8534 455177.3250 25.6853 23.7753 SMD 1186800 -11.5817 -12.1516 1.51047 0 0 -555.865 PRESSURE: 1186800 -11882.7 -115.084 -219.728 -115.084 -11692.6 129.108 -231.601 140.701 -13614.4 GPRESSURE: 1186800 598.781 -74.7559 -82.7951 -15.7468 570.302 131.171 -103.43 147.101 -1602.66 PRESSAVG: 1186800 647.724 99.6129 22.6469 99.6129 489.414 85.2477 13.5293 94.5424 -1230.09 GPRESSAVG: 1186800 656.668 94.4514 20.211 103.293 485.468 72.2591 27.2282 96.635 -1228.9 ENERGY: 1186800 6423.3106 12255.1315 5030.1035 242.2538 -113522.2374 1099.6750 4.6549 0.0000 35118.3122 -53348.7959 307.6848 -88467.1081 -53166.9605 308.9650 -12396.5791 -144.5262 455434.5196 -30.9857 -28.9198 SMD 1186900 -11.3419 -11.8743 1.68051 0 0 -567.748 PRESSURE: 1186900 -11508.5 211.996 211.188 211.996 -11685.4 257.643 203.644 278.552 -13440 GPRESSURE: 1186900 750.933 405.865 73.4303 187.78 525.517 222.013 23.971 116.224 -1483.06 PRESSAVG: 1186900 682.796 180.363 49.5784 180.363 609.242 81.9203 45.1777 96.2061 -1309.92 GPRESSAVG: 1186900 675.947 183.633 64.0727 173.836 610.682 85.9586 34.571 96.7782 -1316.64 ENERGY: 1186900 6383.5099 12451.2622 4985.8424 257.9946 -113704.2632 1235.0778 3.1846 0.0000 35075.2673 -53312.1245 307.3077 -88387.3918 -53127.8640 308.5253 -12211.2980 -68.8687 455019.7341 -5.9610 -10.0035 SMD 1187000 -11.5611 -11.8997 1.09022 0 0 -526.805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1187000 -11301 354.082 299.712 354.082 -11407.7 132.001 289.036 158.112 -13502.5 GPRESSURE: 1187000 1057.73 291.788 229.508 280.869 852.346 1.05786 216.086 171.401 -1263.31 PRESSAVG: 1187000 807.519 202.157 97.713 202.157 474.665 4.42553 93.4268 22.0781 -1306.68 GPRESSAVG: 1187000 805.551 197.891 85.4227 203.575 479.023 2.42433 98.2478 19.5391 -1299.11 TIMING: 1187000 CPU: 27596.8, 0.0232852/step Wall: 27596.8, 0.0232852/step, 31.131 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1187000 6482.9453 12277.1093 5028.1019 227.0546 -113842.0312 1382.1929 2.5110 0.0000 35085.0770 -53357.0391 307.3936 -88442.1161 -53173.5044 308.5630 -12070.3847 215.5901 454598.2320 -8.1637 -4.8461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1187000 WRITING COORDINATES TO DCD FILE AT STEP 1187000 WRITING COORDINATES TO RESTART FILE AT STEP 1187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1187000 FINISHED WRITING RESTART VELOCITIES SMD 1187100 -11.7976 -11.7464 1.59322 0 0 -561.823 PRESSURE: 1187100 -11557.4 61.8186 -262.84 61.8186 -11630.5 145.428 -281.34 171.514 -13573.5 GPRESSURE: 1187100 697.205 188.536 -165.833 47.2757 533.733 -9.0426 -171.769 9.96994 -1647.55 PRESSAVG: 1187100 702.454 195.013 -27.3501 195.013 535.971 -35.4525 -40.5332 -10.7377 -1252.74 GPRESSAVG: 1187100 705.068 206.434 -20.8342 193.636 537.455 -34.2134 -46.4581 -6.35908 -1251.52 ENERGY: 1187100 6398.9681 12242.8135 5020.3118 242.9230 -113685.3460 1224.7082 2.3495 0.0000 35152.4392 -53400.8327 307.9838 -88553.2720 -53216.5731 308.2066 -12253.7990 -138.8694 454752.0230 -4.7707 -3.0007 SMD 1187200 -11.7261 -11.6671 1.46258 0 0 -552.815 PRESSURE: 1187200 -11671.8 235.074 145.502 235.074 -12005.3 -364.12 131.85 -335.149 -13654.2 GPRESSURE: 1187200 511.297 341.856 63.9072 71.9514 256.48 -274.06 -67.372 -33.4495 -1627.65 PRESSAVG: 1187200 768.34 68.054 -43.8593 68.054 479.478 -19.6405 -59.0616 8.00455 -1227.8 GPRESSAVG: 1187200 772.454 58.474 -52.0334 67.3469 475.779 -14.5441 -54.5742 1.90316 -1229.05 ENERGY: 1187200 6447.3898 12209.3189 4993.2644 232.7090 -113849.4629 1313.0697 3.7474 0.0000 35082.6539 -53567.3098 307.3724 -88649.9637 -53380.4179 308.3840 -12443.7712 -286.6247 454348.3668 6.6727 6.3950 SMD 1187300 -11.2988 -11.824 1.45172 0 0 -552.13 PRESSURE: 1187300 -11635.2 -92.7658 -129.172 -92.7658 -11836.4 -237.29 -144.739 -216.385 -13046.9 GPRESSURE: 1187300 916.503 -118.927 -68.2935 -121.434 661.626 -107.056 -122.764 28.4732 -798.567 PRESSAVG: 1187300 721.502 129.667 -7.5888 129.667 570.995 -76.4947 -23.7091 -51.9949 -1302.38 GPRESSAVG: 1187300 720.638 133.681 2.78358 144.704 565.669 -74.7232 -26.783 -33.2953 -1293.51 ENERGY: 1187300 6345.6341 12223.3896 5009.5660 262.1262 -113724.0664 1251.8918 3.0357 0.0000 35198.0316 -53430.3912 308.3833 -88628.4228 -53242.3787 308.6818 -12172.8365 259.8541 454350.0400 -3.2959 -2.4008 SMD 1187400 -11.4317 -11.7942 1.45276 0 0 -552.272 PRESSURE: 1187400 -11525.2 -116.621 307.269 -116.621 -11977.6 -300.548 296.575 -286.799 -12900.2 GPRESSURE: 1187400 788.749 -81.8589 334.51 -33.5631 552.873 -175.299 91.7548 -151.228 -649.198 PRESSAVG: 1187400 686.917 -24.652 78.3844 -24.652 586.868 -111.669 61.0172 -92.3459 -1227.79 GPRESSAVG: 1187400 682.842 -24.0495 79.3975 -23.8437 591.514 -119.017 64.7116 -97.7143 -1235.91 ENERGY: 1187400 6403.5747 12120.5462 4947.7940 254.5647 -113891.2273 1517.0438 2.2735 0.0000 35061.5597 -53583.8707 307.1876 -88645.4305 -53395.9152 307.5865 -12134.3148 230.8081 453682.0701 15.3322 12.8141 SMD 1187500 -11.3884 -11.9779 1.08949 0 0 -527.101 PRESSURE: 1187500 -12547.1 106.294 135.201 106.294 -12487.4 -285.39 126.579 -266.274 -13492.3 GPRESSURE: 1187500 250.695 90.5172 103.3 263.831 107.394 -64.3924 81.1296 -26.3392 -1406.08 PRESSAVG: 1187500 680.648 95.1268 -9.19806 95.1268 521.672 -75.9324 -17.4648 -57.9474 -1189.56 GPRESSAVG: 1187500 683.561 97.4868 -7.9165 78.2908 522.014 -79.7769 -17.1927 -62.7063 -1198.27 ENERGY: 1187500 6379.1830 12143.6698 5075.6555 244.1930 -113732.6596 1244.9979 2.1470 0.0000 35134.2161 -53508.5972 307.8242 -88642.8133 -53316.9013 307.4453 -12842.2891 -349.3309 454310.7874 4.2534 2.4349 SMD 1187600 -11.3259 -11.8777 1.07807 0 0 -526.378 PRESSURE: 1187600 -12044.1 119.03 -86.8622 119.03 -12362.8 -328.427 -90.0161 -295.934 -13815.6 GPRESSURE: 1187600 351.846 304.903 -24.1627 159.504 14.7887 -95.2707 -54.9344 -74.1684 -1601.83 PRESSAVG: 1187600 627.633 86.1309 1.05358 86.1309 494.996 -77.8707 -8.77376 -53.4738 -1073.54 GPRESSAVG: 1187600 622.371 88.168 0.789595 75.8834 495.573 -70.4535 -17.3984 -50.7442 -1063.83 ENERGY: 1187600 6431.4822 12271.4322 5008.6193 259.9970 -113545.7288 1089.4527 2.9325 0.0000 35036.2433 -53445.5697 306.9658 -88481.8130 -53261.5116 308.1143 -12740.8582 -411.7330 455326.5965 16.3627 18.0365 SMD 1187700 -11.3097 -11.8699 1.35478 0 0 -545.673 PRESSURE: 1187700 -11926.7 49.3781 -316.435 49.3781 -11767.1 -64.4927 -323.69 -30.6159 -13693.6 GPRESSURE: 1187700 465.262 89.5139 -164.01 239.402 382.353 -110.463 -111.883 -144.409 -1579.06 PRESSAVG: 1187700 694.825 16.0284 -12.96 16.0284 486.355 51.2557 -14.5361 81.7649 -1188.06 GPRESSAVG: 1187700 699.042 16.6655 -20.8669 33.0975 485.647 47.1384 -9.7066 81.4565 -1190.37 ENERGY: 1187700 6447.0145 12147.3736 4976.8809 226.4320 -113764.2475 1194.9319 3.1376 0.0000 35272.8079 -53495.6692 309.0384 -88768.4770 -53305.0539 308.3287 -12462.4394 -243.8144 455233.6917 -2.2930 -1.8941 SMD 1187800 -11.5132 -12.0352 1.20915 0 0 -535.624 PRESSURE: 1187800 -11774 145.363 -479.949 145.363 -11999.2 54.6898 -483.258 72.7533 -13773.9 GPRESSURE: 1187800 371.104 57.7202 -246.218 113.803 305.128 -54.6707 -243.863 -177.958 -1414.81 PRESSAVG: 1187800 823.376 103.72 -48.7467 103.72 472.988 -57.9823 -55.0733 -30.8416 -1235.73 GPRESSAVG: 1187800 817.908 110.611 -45.5696 89.6567 477.824 -56.2549 -54.9126 -40.0015 -1231.25 ENERGY: 1187800 6314.4456 12324.4119 4970.6230 251.3740 -113591.4738 1037.8950 0.7584 0.0000 35207.4978 -53484.4681 308.4662 -88691.9659 -53289.1290 308.6698 -12515.7214 -246.1926 456317.7579 20.2098 21.4924 SMD 1187900 -11.3473 -11.9398 1.35403 0 0 -545.759 PRESSURE: 1187900 -11378.1 184.832 -157.706 184.832 -11956 391.132 -163.234 403.97 -13063.9 GPRESSURE: 1187900 701.156 80.6116 -164.825 63.3135 232.065 157.046 43.598 176.599 -1033.23 PRESSAVG: 1187900 796.3 52.9089 -169.864 52.9089 481.821 33.0667 -172.842 47.5194 -1232.79 GPRESSAVG: 1187900 792.525 34.1612 -172.432 65.0894 483.284 26.0034 -176.31 41.1111 -1234.07 ENERGY: 1187900 6389.9367 12214.8083 5010.2286 241.8356 -113566.8831 1120.5887 0.4531 0.0000 35094.1789 -53494.8531 307.4734 -88589.0320 -53303.1298 308.2824 -12132.6650 -33.3370 455014.8599 15.1087 13.9138 SMD 1188000 -11.5956 -12.2221 1.45624 0 0 -552.931 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1188000 -11265.6 -198.361 -274.364 -198.361 -11623.3 163.486 -289.206 172.627 -13135 GPRESSURE: 1188000 754.462 -160.832 -255.751 55.1838 876.608 149.316 -241.344 -61.6393 -1092.65 PRESSAVG: 1188000 837.119 38.9333 -57.2868 38.9333 371.795 -16.4651 -67.0322 -10.9537 -1240.62 GPRESSAVG: 1188000 841.602 45.2713 -58.4903 34.7256 361.283 -10.6197 -59.5684 -1.73264 -1234.5 TIMING: 1188000 CPU: 27620.2, 0.0234126/step Wall: 27620.2, 0.0234126/step, 31.2948 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1188000 6382.5046 12170.1480 4965.3519 261.9256 -113484.9855 1292.3147 0.8823 0.0000 34933.9543 -53477.9041 306.0696 -88411.8584 -53303.5242 308.0320 -12007.9467 179.4743 454917.6306 -10.5702 -10.5377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1188000 WRITING COORDINATES TO DCD FILE AT STEP 1188000 WRITING COORDINATES TO RESTART FILE AT STEP 1188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1188000 FINISHED WRITING RESTART VELOCITIES SMD 1188100 -11.5146 -11.9393 1.2297 0 0 -537.26 PRESSURE: 1188100 -11555.6 201.503 -171.489 201.503 -11920.4 -334.675 -185.67 -320.555 -13368.1 GPRESSURE: 1188100 917.711 -86.3699 -225.709 -18.4716 662.857 -197.695 -133.712 -252.197 -968.959 PRESSAVG: 1188100 804.605 -5.02696 -10.7875 -5.02696 366.14 -42.7588 -25.049 -25.6974 -1235.61 GPRESSAVG: 1188100 813.814 4.2066 -7.24515 -12.26 374.425 -32.059 -40.0511 -30.0266 -1250.23 ENERGY: 1188100 6380.6484 12237.2181 4985.8657 259.0502 -113974.4014 1560.6594 1.9090 0.0000 35147.2354 -53401.8152 307.9382 -88549.0506 -53210.7691 308.2733 -12281.3784 203.8698 454176.5045 -21.6229 -20.6647 SMD 1188200 -11.4377 -12.0387 1.46674 0 0 -553.799 PRESSURE: 1188200 -12058.2 328.901 236.151 328.901 -12529.9 -99.9767 215.196 -86.9991 -13586.2 GPRESSURE: 1188200 432.647 247.674 20.8401 270.183 310.968 -51.0704 60.2184 -48.7593 -1330.24 PRESSAVG: 1188200 715.785 67.3215 48.0639 67.3215 418.427 51.4429 29.9572 62.7793 -1187.44 GPRESSAVG: 1188200 712.65 65.9998 41.5691 66.4312 414.815 47.3537 39.8651 63.217 -1181.92 ENERGY: 1188200 6402.1676 12173.8407 5052.7041 229.9404 -113342.5791 1074.2161 1.8890 0.0000 35015.0245 -53392.7965 306.7799 -88407.8210 -53205.5666 307.7260 -12724.7671 -195.5425 455982.8552 -17.7436 -18.1517 LDB: ============= START OF LOAD BALANCING ============== 27669.4 LDB: ============== END OF LOAD BALANCING =============== 27669.4 SMD 1188300 -11.7719 -11.8659 1.36976 0 0 -547.13 PRESSURE: 1188300 -11551.3 51.9096 -9.04242 51.9096 -12385.2 200.09 -23.9094 216.8 -14242.2 GPRESSURE: 1188300 431.057 101.5 -187.416 74.7158 214.644 257.351 -131.798 88.1577 -1968.37 PRESSAVG: 1188300 755.048 46.8199 -51.6278 46.8199 431.614 14.9142 -66.737 27.5026 -1194.44 GPRESSAVG: 1188300 753.833 32.8188 -47.8464 53.0887 426.131 6.87058 -67.5067 29.4458 -1199.55 ENERGY: 1188300 6399.7297 12291.2362 4991.8295 252.8121 -113538.2725 1133.1543 2.2737 0.0000 35202.9468 -53264.2902 308.4263 -88467.2370 -53079.5951 308.3187 -12726.2287 -440.8897 456110.5655 -2.5923 -6.5294 LDB: ============= START OF LOAD BALANCING ============== 27671.7 LDB: TIME 27671.7 LOAD: AVG 1.54303 MAX 1.5887 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25968 LDB: TIME 27671.7 LOAD: AVG 1.54303 MAX 1.5887 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25968 LDB: ============== END OF LOAD BALANCING =============== 27671.7 SMD 1188400 -11.901 -11.9614 1.14772 0 0 -531.773 PRESSURE: 1188400 -10832.7 349.196 214.192 349.196 -12197.6 -129.621 191.313 -105.52 -13329.9 GPRESSURE: 1188400 1088.1 261.422 102.622 152.228 280.047 -20.0987 -2.48863 -37.5689 -1236.74 PRESSAVG: 1188400 843.283 25.6457 39.561 25.6457 348.846 27.5351 18.2602 48.598 -1171.43 GPRESSAVG: 1188400 840.864 33.5429 43.9538 28.133 352.136 32.7428 16.8841 42.1498 -1159.68 ENERGY: 1188400 6306.8741 12234.1008 5022.4605 250.4281 -113555.9969 1211.9639 3.4554 0.0000 35313.2910 -53213.4231 309.3931 -88526.7141 -53022.9538 308.9708 -12120.0386 43.8009 454629.3978 6.8989 11.1056 SMD 1188500 -11.3168 -11.9656 1.16408 0 0 -532.979 PRESSURE: 1188500 -10620.7 374.79 -4.38206 374.79 -11767 -88.7212 -31.205 -69.6219 -13321.1 GPRESSURE: 1188500 917.922 260.873 106.722 -29.8637 313.949 -236.242 124.815 -129.445 -1487.47 PRESSAVG: 1188500 908.315 104.231 48.3162 104.231 332.268 36.5573 23.2699 58.5099 -1249.81 GPRESSAVG: 1188500 917.108 110.395 40.5589 111.965 318.392 32.5791 24.9451 75.0751 -1258.11 ENERGY: 1188500 6302.3150 12400.6488 5039.8036 227.4690 -112939.0375 842.4274 3.7614 0.0000 34947.0984 -53175.5140 306.1847 -88122.6123 -52989.7182 308.8123 -11902.9349 -85.1998 455458.2022 -3.0768 -7.5366 SMD 1188600 -11.7888 -12.0203 1.37992 0 0 -548.044 PRESSURE: 1188600 -10880.8 590.097 174.883 590.097 -11598.6 -487.89 144.822 -470.666 -13175.6 GPRESSURE: 1188600 820.102 287.616 215.146 262.977 770.315 -313.918 109.443 -267.337 -1152.77 PRESSAVG: 1188600 860.622 81.5849 64.7138 81.5849 330.704 -38.3121 39.3611 -24.2351 -1248.76 GPRESSAVG: 1188600 855.722 70.9067 69.8962 74.1937 340.389 -32.6801 40.5589 -37.9748 -1246.93 ENERGY: 1188600 6430.8229 12361.4863 4961.3775 229.7667 -113533.4416 1278.6300 4.1173 0.0000 35139.4168 -53127.8241 307.8697 -88267.2409 -52941.5741 309.0399 -11884.9823 145.8819 454021.5759 -19.1434 -16.9409 SMD 1188700 -11.516 -12.0634 1.3265 0 0 -544.403 PRESSURE: 1188700 -11159.3 -35.3062 -141.835 -35.3062 -11563.6 -212.052 -173.324 -193.509 -13367.9 GPRESSURE: 1188700 671.793 64.9954 -143.516 131.317 404.487 -182.617 -179.42 120.722 -1278.33 PRESSAVG: 1188700 782.046 179.432 109.809 179.432 439.042 30.8876 78.9107 49.4902 -1242.53 GPRESSAVG: 1188700 777.173 172.642 115.668 187.499 448.271 27.4714 72.7372 44.2548 -1236.54 ENERGY: 1188700 6272.0166 12356.2278 5001.2044 251.8508 -113308.6897 1100.3108 3.8976 0.0000 35196.7648 -53126.4168 308.3722 -88323.1816 -52942.6077 309.7293 -12030.2641 -67.3504 454973.0624 -7.1490 -3.6976 SMD 1188800 -11.6666 -12.0798 1.27372 0 0 -540.805 PRESSURE: 1188800 -11640.4 201.715 -270.944 201.715 -12244.4 148.834 -296.093 168.347 -13194.5 GPRESSURE: 1188800 370.799 -74.1318 -122.768 309.373 251.385 243.022 -298.308 141.581 -1182.75 PRESSAVG: 1188800 769.11 107.137 -39.6608 107.137 396.09 37.6096 -64.226 56.0811 -1248.01 GPRESSAVG: 1188800 778.888 104.175 -47.1918 109.622 402.097 40.0108 -50.0246 58.8287 -1255.85 ENERGY: 1188800 6460.3831 12103.0086 4926.4289 253.8537 -113391.9195 1135.0840 2.1134 0.0000 35361.3200 -53149.7279 309.8139 -88511.0479 -52958.8452 309.1680 -12359.7449 -186.8569 454840.4625 -27.6039 -24.9537 SMD 1188900 -11.1479 -11.8822 1.14178 0 0 -531.707 PRESSURE: 1188900 -11441.5 63.4825 -105.208 63.4825 -11653.8 909.728 -123.115 912.622 -13620.6 GPRESSURE: 1188900 805.055 15.3725 -108.091 -96.9224 686.627 526.114 -69.3547 657.271 -1280.29 PRESSAVG: 1188900 813.908 69.8878 78.8389 69.8878 446.107 106.293 53.516 118.056 -1147.45 GPRESSAVG: 1188900 803.413 88.8256 82.9036 59.1169 442.813 97.8123 47.7664 120.059 -1150.38 ENERGY: 1188900 6343.8797 12304.0770 4989.7579 245.3521 -113408.5422 1223.3890 2.3263 0.0000 35087.1495 -53212.6107 307.4118 -88299.7602 -53021.5160 309.0263 -12238.6389 70.4636 456169.7953 37.5211 31.9494 SMD 1189000 -11.4478 -11.7815 1.36037 0 0 -546.965 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1189000 -11473.8 275.323 -33.7487 275.323 -12218.3 335.223 -66.0216 347.277 -13448.7 GPRESSURE: 1189000 777.448 99.2562 -22.0527 205.181 333.344 307.271 16.1633 88.0813 -1305.78 PRESSAVG: 1189000 671.98 109.713 -18.8856 109.713 399.695 247.34 -44.242 255.886 -1125 GPRESSAVG: 1189000 678.289 106.672 -21.0537 106.809 390.883 247.688 -38.2272 253.144 -1119.98 TIMING: 1189000 CPU: 27643.6, 0.0233715/step Wall: 27643.6, 0.0233715/step, 31.2334 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1189000 6335.8293 12245.7389 5007.8752 231.6968 -113455.6993 1143.2436 2.6713 0.0000 35346.7959 -53141.8483 309.6866 -88488.6441 -52946.6893 308.6389 -12380.2645 -64.9959 457769.4428 -17.7748 -16.9370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1189000 WRITING COORDINATES TO DCD FILE AT STEP 1189000 WRITING COORDINATES TO RESTART FILE AT STEP 1189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1189000 FINISHED WRITING RESTART VELOCITIES SMD 1189100 -11.3058 -11.7585 0.739354 0 0 -503.886 PRESSURE: 1189100 -11618.6 409.523 -285.398 409.523 -12012 128.152 -315.12 138.253 -13580 GPRESSURE: 1189100 689.615 120.998 -343.616 87.9726 271.394 23.9935 -159.529 -39.5933 -1550.57 PRESSAVG: 1189100 744.947 131.199 -55.0352 131.199 382.284 61.3423 -87.2886 70.503 -1085.97 GPRESSAVG: 1189100 738.853 128.602 -50.8189 133.47 386.175 67.712 -94.6786 66.5391 -1089.62 ENERGY: 1189100 6337.4936 12290.6356 5065.8862 251.5299 -113410.1323 1242.9352 2.7756 0.0000 35181.2895 -53037.5867 308.2366 -88218.8762 -52848.2023 308.7943 -12403.5315 -196.5192 456703.4925 13.7541 11.8035 SMD 1189200 -11.6364 -11.8769 0.901753 0 0 -515.239 PRESSURE: 1189200 -12080.1 279.693 -196.395 279.693 -12294.2 -60.9956 -208.934 -43.8486 -13407.3 GPRESSURE: 1189200 482.022 186.74 -122.316 66.7683 -58.6335 -121.344 -202.558 -55.4625 -1332.5 PRESSAVG: 1189200 819.283 78.1389 -96.5436 78.1389 461.318 70.2783 -122.362 85.7081 -1243.14 GPRESSAVG: 1189200 823.778 75.4135 -98.8558 89.3813 456.571 71.162 -124.673 87.7552 -1248.46 ENERGY: 1189200 6424.7506 12194.2126 4940.6584 253.3036 -113341.5290 1335.1811 2.0508 0.0000 35149.4386 -53041.9334 307.9575 -88191.3720 -52855.3803 309.6552 -12593.8744 -303.0372 456872.0271 12.4859 10.6285 SMD 1189300 -11.503 -11.7293 1.00397 0 0 -522.411 PRESSURE: 1189300 -11459.2 62.9392 -206.373 62.9392 -11424.5 365.04 -215.087 379.3 -12636.9 GPRESSURE: 1189300 692.448 56.2144 59.428 43.4431 897.929 132.31 -122.297 422.413 -852.044 PRESSAVG: 1189300 775.005 55.942 -95.451 55.942 477.06 130.222 -105.133 146.989 -1252.55 GPRESSAVG: 1189300 767.151 51.7065 -98.4801 52.2924 478.832 124.998 -102.009 151.321 -1248.14 ENERGY: 1189300 6354.8705 12244.9033 4974.9811 263.7885 -113464.6449 1338.4566 2.2193 0.0000 35305.7796 -52979.6460 309.3273 -88285.4255 -52794.8841 309.0917 -11840.1996 246.1108 456048.4117 -0.1615 -0.7192 SMD 1189400 -11.5486 -11.6254 0.941926 0 0 -518.169 PRESSURE: 1189400 -11167.7 75.4968 -39.527 75.4968 -11183.2 670.457 -53.9188 686.421 -12806.3 GPRESSURE: 1189400 736.538 49.4 69.7353 22.3425 780.905 496.828 108.626 443.872 -954.208 PRESSAVG: 1189400 638.553 29.3648 -19.56 29.3648 571.856 275.916 -32.4327 290.735 -1210.25 GPRESSAVG: 1189400 638.125 28.0948 -23.6975 24.1602 567.919 270.245 -33.1743 292.493 -1208.68 ENERGY: 1189400 6435.4473 12211.6800 5019.5090 270.3236 -113593.3288 1405.9541 2.3873 0.0000 35305.2112 -52942.8164 309.3223 -88248.0275 -52758.6335 309.2969 -11719.0824 187.7449 456424.8280 0.0536 -0.8771 SMD 1189500 -10.9543 -11.7207 0.978686 0 0 -520.793 PRESSURE: 1189500 -11457.2 -124.182 -115.748 -124.182 -11643.6 292.323 -126.911 300.168 -13282.2 GPRESSURE: 1189500 864.79 -58.7202 -127.557 89.6164 667.062 126.237 19.4763 107.074 -955.756 PRESSAVG: 1189500 772.213 -6.61093 46.5229 -6.61093 423.129 150.375 31.9236 163.473 -1212.8 GPRESSAVG: 1189500 774.057 2.33911 50.0086 -1.21827 421.57 143.484 26.677 170.095 -1203.79 ENERGY: 1189500 6453.9344 12184.5534 5050.8386 234.6263 -113682.5777 1441.6895 2.5198 0.0000 35316.0676 -52998.3482 309.4174 -88314.4158 -52817.7989 309.4014 -12127.6646 192.0320 457310.7782 -5.8196 -2.7206 SMD 1189600 -11.5972 -11.6733 0.992556 0 0 -521.826 PRESSURE: 1189600 -11260.8 56.4262 -170.611 56.4262 -11319.6 81.9941 -185.783 92.5157 -13402.8 GPRESSURE: 1189600 917.802 39.4548 -81.1429 90.9511 800.064 8.79369 -176.778 -85.5752 -1223.24 PRESSAVG: 1189600 739.125 52.9914 -8.76683 52.9914 550.783 101.303 -25.1535 113.858 -1271.87 GPRESSAVG: 1189600 741.301 57.0568 -10.8832 59.1552 556.624 104.583 -20.2035 98.957 -1279.38 ENERGY: 1189600 6374.9898 12254.1874 5013.5783 253.0429 -113779.9528 1455.8478 1.8648 0.0000 35302.8838 -53123.5581 309.3019 -88426.4419 -52930.4598 308.8119 -11994.3548 164.8742 457199.0431 6.0124 6.1808 SMD 1189700 -11.3544 -11.8793 0.949067 0 0 -518.874 PRESSURE: 1189700 -11351 114.841 57.7175 114.841 -11052.3 -131.022 48.7107 -117.378 -13272.5 GPRESSURE: 1189700 864.56 -76.3469 267.615 291.702 920.845 -98.7292 -84.8243 -76.99 -1241.18 PRESSAVG: 1189700 724.424 26.6095 7.91346 26.6095 572.608 -65.7462 -2.82119 -52.3981 -1241.62 GPRESSAVG: 1189700 736.133 26.3989 14.5564 21.4364 561.027 -51.739 -2.85356 -46.4286 -1242.52 ENERGY: 1189700 6362.0646 12265.1274 4996.5880 242.6744 -113560.2745 1409.9795 2.2876 0.0000 35210.2630 -53071.2902 308.4904 -88281.5531 -52896.2378 308.5876 -11891.9223 181.4092 457319.0699 18.4721 18.2133 SMD 1189800 -11.6815 -11.9853 1.02673 0 0 -524.34 PRESSURE: 1189800 -11825.3 473.315 -126.583 473.315 -12045.5 -136.823 -148.112 -129.885 -13450.3 GPRESSURE: 1189800 538.691 418.454 -7.50425 315.564 281.107 -86.9858 29.1426 -195.417 -1258.31 PRESSAVG: 1189800 716.17 19.1454 39.3432 19.1454 540.496 -59.0582 23.9182 -48.2411 -1167.79 GPRESSAVG: 1189800 707.319 10.6894 44.9016 14.7777 552.85 -58.8604 20.6668 -48.7904 -1164.69 ENERGY: 1189800 6393.1243 12378.6729 5047.5225 252.3882 -113553.6413 1305.3543 2.6533 0.0000 35096.2269 -53077.6989 307.4913 -88173.9257 -52894.9449 308.0839 -12440.3530 -146.1691 456962.2774 29.6248 31.8257 SMD 1189900 -11.5263 -12.0219 0.796563 0 0 -508.417 PRESSURE: 1189900 -11932.7 166.551 41.4982 166.551 -11604.3 -187.417 16.1797 -185.885 -13447.6 GPRESSURE: 1189900 229.158 215.115 16.8952 131.695 238.817 -266.5 -108.753 -350.763 -1548.09 PRESSAVG: 1189900 577.356 203.195 -46.324 203.195 531.311 105.569 -72.3556 105.419 -1129.09 GPRESSAVG: 1189900 575.351 205.964 -56.9489 199.783 530.91 102.931 -72.8695 95.4494 -1130.71 ENERGY: 1189900 6404.1138 12255.3246 5022.9591 225.9301 -113460.7269 1304.1520 3.3642 0.0000 35103.9756 -53140.9075 307.5592 -88244.8830 -52960.6490 308.4734 -12328.2107 -360.0374 457681.5644 -6.8078 -8.1484 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1190000 -11.6181 -11.8706 0.951408 0 0 -519.245 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1190000 -11295.8 -57.1545 -124.113 -57.1545 -11864.3 -2.20063 -136.229 -3.82754 -13479 GPRESSURE: 1190000 827.576 135.836 -87.2249 246.891 554.247 41.5131 -43.9864 -85.6573 -1485.63 PRESSAVG: 1190000 718.801 84.3415 48.048 84.3415 437.53 -35.4242 29.5519 -41.5207 -1139.39 GPRESSAVG: 1190000 721.396 85.2802 49.9387 90.5743 432.583 -26.7411 36.5307 -35.498 -1141.61 TIMING: 1190000 CPU: 27666.9, 0.0233197/step Wall: 27666.9, 0.0233197/step, 31.1577 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190000 6306.3533 12281.7706 5057.0073 250.8669 -113438.9891 1274.9479 2.5264 0.0000 35054.9572 -53210.5596 307.1297 -88265.5168 -53018.0296 308.2380 -12213.0195 -34.6018 457255.9856 5.6465 4.1236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1190000 WRITING COORDINATES TO DCD FILE AT STEP 1190000 WRITING COORDINATES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART VELOCITIES SMD 1190100 -11.5968 -12.0738 0.941459 0 0 -518.623 PRESSURE: 1190100 -11977.1 177.095 9.48726 177.095 -11784.7 -120.687 -0.926559 -113.958 -13162 GPRESSURE: 1190100 402.799 70.8206 -88.828 210.195 519.58 -107.186 46.1502 -117.103 -1038.3 PRESSAVG: 1190100 770.86 114.12 -77.0099 114.12 456.531 -20.2111 -85.8946 -17.5847 -1239.75 GPRESSAVG: 1190100 772.836 108.75 -75.9983 118.803 453.082 -16.3294 -91.8085 -9.156 -1238.41 ENERGY: 1190100 6319.1154 12057.2762 5086.7771 229.7680 -113498.7760 1321.9537 1.7986 0.0000 35317.0893 -53164.9977 309.4264 -88482.0870 -52981.6599 308.6506 -12307.9066 -38.6406 455900.3694 -4.1197 -4.1627 SMD 1190200 -11.2101 -11.4067 0.858159 0 0 -512.905 PRESSURE: 1190200 -10884 -42.2152 -43.7975 -42.2152 -11673.2 -181.424 -66.1633 -167.948 -13143.2 GPRESSURE: 1190200 1117.95 56.7611 174.24 136.379 696.381 -109.825 117.569 -21.6554 -1183.81 PRESSAVG: 1190200 784.903 174.903 -37.3305 174.903 459.086 -64.1657 -49.0006 -57.5872 -1184.87 GPRESSAVG: 1190200 771.872 175.679 -31.5954 166.2 462.445 -70.513 -48.8742 -62.3044 -1186.46 ENERGY: 1190200 6444.5526 12209.3997 5046.8319 245.5832 -113802.2229 1449.8068 2.9086 0.0000 35227.3436 -53175.7964 308.6401 -88403.1400 -52991.9665 308.0270 -11900.1234 210.1754 455108.8068 19.7066 15.9534 SMD 1190300 -11.3252 -11.1345 0.799421 0 0 -508.893 PRESSURE: 1190300 -11323.7 148.337 -32.4714 148.337 -11493.3 -168.008 -59.8975 -148.139 -13829.8 GPRESSURE: 1190300 773.369 88.7109 -86.2613 125.828 727.115 2.81048 22.6459 62.4601 -1321.26 PRESSAVG: 1190300 756.74 137.107 54.8868 137.107 601.561 -43.9237 31.321 -28.5465 -1273.51 GPRESSAVG: 1190300 764.714 141.034 51.9418 144.803 607.551 -48.9864 38.2207 -28.9663 -1272.66 ENERGY: 1190300 6388.4947 12114.1977 5068.0552 263.7456 -113573.9216 1411.0392 3.9730 0.0000 35181.7200 -53142.6962 308.2403 -88324.4162 -52955.5007 308.5421 -12215.5959 59.7424 456166.9020 28.2645 33.2004 SMD 1190400 -11.5075 -11.8104 0.905902 0 0 -516.361 PRESSURE: 1190400 -11090.3 276.778 8.75031 276.778 -11666.1 -236.224 -11.1029 -216.96 -12672.8 GPRESSURE: 1190400 989.006 127.227 20.6277 95.4645 497.067 -106.506 27.8877 -84.9462 -646.223 PRESSAVG: 1190400 695.235 86.6927 65.8018 86.6927 456.141 -67.921 42.3473 -47.4303 -1174.03 GPRESSAVG: 1190400 701.565 75.5189 66.0374 84.5952 448.579 -65.211 43.4355 -45.1953 -1176.07 ENERGY: 1190400 6295.8765 12196.1594 5019.1631 242.6547 -113305.5772 1090.8670 3.0424 0.0000 35303.9554 -53153.8588 309.3113 -88457.8142 -52963.0884 308.1608 -11809.7559 279.9501 456633.0135 -7.5520 -8.6430 SMD 1190500 -11.58 -12.0431 1.04652 0 0 -526.2 PRESSURE: 1190500 -10988.6 107.485 -123.945 107.485 -11894 -412.676 -147.773 -389.043 -13019.8 GPRESSURE: 1190500 894.968 76.6897 -62.8153 22.6497 199.102 -89.6696 -51.0116 -187.286 -1030.13 PRESSAVG: 1190500 748.098 173.431 34.0239 173.431 447.797 -108.916 11.7808 -86.682 -1114.82 GPRESSAVG: 1190500 739.569 182.254 40.565 171.081 447.778 -109.496 -3.49307 -81.4897 -1112.03 ENERGY: 1190500 6325.1276 12162.2395 5013.8613 255.7154 -113214.0475 1118.4465 3.2824 0.0000 35268.0561 -53067.3187 308.9968 -88335.3748 -52877.1812 308.4031 -11967.4594 21.3148 456510.7734 27.0252 25.1040 SMD 1190600 -11.5918 -12.0154 1.20543 0 0 -537.311 PRESSURE: 1190600 -11268.6 203.275 85.7335 203.275 -11730.8 -559.415 68.7806 -531.618 -13069.8 GPRESSURE: 1190600 1032.39 32.6469 174.215 20.9604 286.513 -435.195 113.593 -118.716 -1093.96 PRESSAVG: 1190600 793.581 123.484 4.37682 123.484 436.481 -183.276 -15.5273 -159.391 -1212.52 GPRESSAVG: 1190600 798.048 121.022 -5.99045 121.888 440.299 -179.24 -0.752857 -167.649 -1212.14 ENERGY: 1190600 6402.9893 12246.0279 5004.2707 243.2588 -113577.6873 1447.3200 2.8267 0.0000 35112.4190 -53118.5750 307.6332 -88230.9940 -52939.7434 308.3858 -12023.0648 74.9799 456427.1824 5.8481 8.7352 SMD 1190700 -11.5432 -11.7483 1.41239 0 0 -551.76 PRESSURE: 1190700 -11620.5 708.544 352.492 708.544 -11583.2 -258.375 332.046 -237.893 -13644.1 GPRESSURE: 1190700 666.122 444.751 242.503 309.089 449.45 -27.3596 153.054 -103.998 -1411.41 PRESSAVG: 1190700 840.69 141.369 45.6482 141.369 398.286 -66.5474 28.6153 -41.3777 -1246.23 GPRESSAVG: 1190700 846.81 136.343 52.5553 140.113 407.023 -69.2726 26.7234 -34.7678 -1244.99 ENERGY: 1190700 6466.3069 12174.8440 5030.3449 244.3795 -113470.9928 1280.9915 2.9707 0.0000 35228.9286 -53042.2267 308.6540 -88271.1553 -52861.0762 308.9973 -12282.6121 -98.6116 457042.2352 -2.4171 2.9494 SMD 1190800 -11.9412 -11.8927 1.19524 0 0 -536.742 PRESSURE: 1190800 -11242.5 529.434 14.9853 529.434 -11818 -119.681 -5.1098 -99.8962 -13778.2 GPRESSURE: 1190800 836.989 247.235 -93.8897 169.818 360.85 -9.657 -185.994 -3.12873 -1520.62 PRESSAVG: 1190800 820.627 101.253 42.43 101.253 478.899 -31.0979 21.4892 -9.90576 -1319.92 GPRESSAVG: 1190800 818.673 101.48 36.6095 106.681 476.199 -35.4117 22.4753 -14.2999 -1322.35 ENERGY: 1190800 6258.2812 12168.6672 5018.4592 237.6410 -113428.0249 1365.3537 2.9732 0.0000 35335.7256 -53040.9238 309.5897 -88376.6494 -52852.6236 308.7072 -12279.5602 -107.5934 457130.6947 -6.7984 -9.1601 SMD 1190900 -11.5705 -11.6077 1.06029 0 0 -527.435 PRESSURE: 1190900 -11790.2 122.555 213.154 122.555 -11453.8 -274.05 195.098 -256.451 -13805 GPRESSURE: 1190900 812.075 -13.1244 -5.69209 -76.8795 615.591 -155.625 120.031 -73.1215 -1471.48 PRESSAVG: 1190900 818.156 91.7552 97.0596 91.7552 541.195 -16.3476 78.6965 4.24953 -1366.74 GPRESSAVG: 1190900 820.163 102.081 98.0509 94.9898 533.961 -8.50649 75.763 4.90268 -1361.86 ENERGY: 1190900 6352.1785 12292.3802 4975.2071 241.2258 -113626.6112 1497.9925 2.0658 0.0000 35238.0896 -53027.4716 308.7342 -88265.5612 -52835.9083 308.8516 -12349.6592 -14.6057 456786.0956 -2.4631 -2.5777 SMD 1191000 -11.4253 -11.66 1.02942 0 0 -525.36 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1191000 -12068.5 319.821 -53.1768 319.821 -12219.8 -54.2392 -62.8947 -48.8136 -13620 GPRESSURE: 1191000 550.134 309.29 -153.895 294.793 300.292 -10.2585 -30.3074 -34.5917 -1423.76 PRESSAVG: 1191000 787.128 125.974 77.3042 125.974 636.131 -10.9261 65.0189 -0.171018 -1377.36 GPRESSAVG: 1191000 780.346 125.128 83.6105 121.889 640.286 -10.5552 57.673 1.33098 -1377.47 TIMING: 1191000 CPU: 27690.2, 0.0232341/step Wall: 27690.2, 0.0232341/step, 31.0369 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1191000 6302.6039 12255.8022 5024.8045 228.9608 -113246.1369 1095.0330 0.8866 0.0000 35197.3341 -53140.7118 308.3772 -88338.0459 -52955.3768 308.6601 -12636.1065 -191.1107 455886.3444 15.2979 14.3876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1191000 WRITING COORDINATES TO DCD FILE AT STEP 1191000 WRITING COORDINATES TO RESTART FILE AT STEP 1191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1191000 FINISHED WRITING RESTART VELOCITIES SMD 1191100 -11.5037 -11.9076 1.19045 0 0 -536.617 PRESSURE: 1191100 -11870.7 128.836 179.076 128.836 -11528.2 -191.406 165.043 -175.829 -13340.9 GPRESSURE: 1191100 635.648 202.263 61.7431 285.268 634.173 -108.431 -62.56 -62.4529 -757.215 PRESSAVG: 1191100 708.27 120.543 21.0146 120.543 698.403 -30.4892 9.24318 -21.93 -1419.03 GPRESSAVG: 1191100 702.232 120.979 5.89786 125.119 693.756 -46.5581 18.7077 -19.8542 -1422.68 ENERGY: 1191100 6370.3491 12172.3608 4955.9883 234.1741 -113327.0653 1262.5268 1.2742 0.0000 35151.0526 -53179.3394 307.9717 -88330.3920 -52988.8785 308.4611 -12246.5941 170.8688 455827.2852 -4.1184 -8.8960 SMD 1191200 -11.8252 -11.8963 1.24039 0 0 -540.157 PRESSURE: 1191200 -11384.7 150.055 -51.3316 150.055 -10901.5 -200.251 -75.7667 -187.397 -13307.6 GPRESSURE: 1191200 841.497 95.928 -125.621 196.92 856.241 -53.6696 -199.909 -9.0425 -1015.77 PRESSAVG: 1191200 598.349 137.28 23.0545 137.28 748.986 -36.3911 3.43892 -22.6072 -1318.93 GPRESSAVG: 1191200 600.584 134.905 33.5033 129.699 748.653 -25.5398 1.68303 -26.1175 -1317.67 ENERGY: 1191200 6347.1008 12281.1622 5041.5737 229.7011 -113616.0385 1500.7356 1.9256 0.0000 35092.0554 -53121.7843 307.4548 -88213.8396 -52938.0322 308.4723 -11864.5910 227.3222 455123.3008 9.4681 10.5223 SMD 1191300 -11.9815 -12.0124 1.17811 0 0 -535.899 PRESSURE: 1191300 -11155.2 -189.731 121.914 -189.731 -10762.8 396.644 95.5413 412.483 -13016.6 GPRESSURE: 1191300 739.728 -113.815 4.12629 -95.636 863.875 285.65 177.726 256.982 -1026.94 PRESSAVG: 1191300 656.481 -5.29671 -6.87869 -5.29671 680.285 -7.35476 -36.8329 8.3982 -1352.21 GPRESSAVG: 1191300 666.11 -12.8453 -13.3728 5.22282 673.571 -10.6882 -34.4092 20.3687 -1348.09 ENERGY: 1191300 6372.4833 12170.1491 4974.6305 251.4464 -113354.8178 1387.4269 2.6783 0.0000 35068.6268 -53127.3766 307.2495 -88196.0034 -52938.5787 308.7234 -11644.8922 192.2218 454668.4273 -5.1466 -2.8016 SMD 1191400 -11.9084 -12.0642 1.36614 0 0 -549.033 PRESSURE: 1191400 -11794.9 124.697 -26.4529 124.697 -11712.3 390.374 -47.3951 407.752 -14024.8 GPRESSURE: 1191400 376.316 385.582 -191.303 222.336 625.649 265.037 9.90697 229.499 -1627.59 PRESSAVG: 1191400 767.012 93.7931 15.0465 93.7931 676.968 136.2 -9.46186 152.585 -1304.86 GPRESSAVG: 1191400 757.95 102.334 21.5092 97.7636 686.83 138.201 -17.4841 136.559 -1302.41 ENERGY: 1191400 6459.7213 12298.0658 4986.9056 231.9165 -113646.7720 1493.8309 2.7051 0.0000 34955.0817 -53218.5449 306.2547 -88173.6266 -53035.7741 308.6522 -12510.6330 -208.5404 454931.5600 46.3740 47.4553 SMD 1191500 -11.6966 -12.0866 1.46469 0 0 -555.949 PRESSURE: 1191500 -11944.4 -23.7946 -167.825 -23.7946 -12026.2 170.638 -185.464 175.023 -13387.6 GPRESSURE: 1191500 388.909 74.7097 -68.8185 73.6651 413.686 178.813 -223.823 207.186 -1288.9 PRESSAVG: 1191500 668.626 123.354 54.4218 123.354 575.798 56.3707 34.8472 65.4947 -1251.87 GPRESSAVG: 1191500 672.091 122.751 53.626 114.255 580.094 58.5237 33.0766 66.1025 -1262.77 ENERGY: 1191500 6380.0924 12231.6320 4999.5273 255.5730 -113540.6199 1274.7678 2.3809 0.0000 35228.3329 -53168.3134 308.6487 -88396.6464 -52982.2213 308.9686 -12452.7376 -162.1029 455541.2474 -2.4808 -3.5298 SMD 1191600 -11.7192 -12.0374 1.34476 0 0 -547.687 PRESSURE: 1191600 -11947.6 -41.7133 -92.9367 -41.7133 -12086.4 120.338 -117.237 125.346 -13334.7 GPRESSURE: 1191600 519.332 114.739 85.7529 162.51 151.937 252.879 20.6118 121.209 -1058.5 PRESSAVG: 1191600 660.655 44.4361 12.5499 44.4361 554.278 78.4726 -6.47405 85.9145 -1268.4 GPRESSAVG: 1191600 661.814 45.7413 11.7652 44.0194 553.386 71.1945 -2.57148 90.0812 -1262.75 ENERGY: 1191600 6370.2106 12051.9732 5030.2079 252.7243 -113578.3736 1299.2109 2.5899 0.0000 35384.5868 -53186.8699 310.0177 -88571.4567 -52995.3402 308.6057 -12456.2171 -129.0774 455468.1754 -17.8225 -15.8505 SMD 1191700 -11.7925 -11.8714 1.4397 0 0 -554.352 PRESSURE: 1191700 -11448.6 -135.676 -68.5457 -135.676 -11839 198.919 -93.1659 211.167 -13161.7 GPRESSURE: 1191700 759.013 297.119 9.54972 184.476 585.432 -76.2282 -11.1146 206.098 -888.075 PRESSAVG: 1191700 705.985 50.5691 5.88712 50.5691 455.402 150.527 -21.9208 157.672 -1224.96 GPRESSAVG: 1191700 704.537 49.6359 5.46076 58.4177 451.136 164.602 -21.1607 150.73 -1223.59 ENERGY: 1191700 6486.8538 12172.8897 5064.2258 231.5539 -113529.7027 1269.8498 2.5726 0.0000 35201.0273 -53100.7297 308.4095 -88301.7570 -52913.6193 308.5415 -12149.7646 152.1233 455239.9583 -21.1916 -22.6390 SMD 1191800 -11.6566 -11.9031 1.42337 0 0 -553.287 PRESSURE: 1191800 -11647.3 -62.5022 203.093 -62.5022 -11630.5 160.345 181.446 164.461 -13422.9 GPRESSURE: 1191800 691.606 107.7 157.476 71.6754 871.544 68.1847 13.4931 112.246 -1024.75 PRESSAVG: 1191800 764.357 31.3058 25.3263 31.3058 483.126 37.3802 1.02125 46.004 -1246.6 GPRESSAVG: 1191800 765.975 41.227 21.5334 20.3211 481.711 30.5868 -6.12152 53.8492 -1248.17 ENERGY: 1191800 6469.5002 12194.2668 4955.4182 265.4827 -113353.1240 1233.7211 2.5772 0.0000 35112.1392 -53120.0186 307.6307 -88232.1578 -52941.4884 308.8778 -12233.5716 179.4656 455978.7443 0.2948 -0.1608 SMD 1191900 -11.6199 -11.946 1.27119 0 0 -542.783 PRESSURE: 1191900 -11002.4 -75.9141 -297.091 -75.9141 -11826.5 -22.2389 -327.77 -14.4392 -13746.3 GPRESSURE: 1191900 852.418 -56.5466 -228.644 -88.7705 583.97 115.154 -232.258 190.912 -1380.35 PRESSAVG: 1191900 792.22 26.7844 7.47053 26.7844 501.722 9.34171 -18.4783 16.5464 -1225.06 GPRESSAVG: 1191900 790.509 24.9826 10.7494 27.2121 501.718 0.0218141 -10.3637 23.5271 -1224.65 ENERGY: 1191900 6401.6022 12309.3645 4981.9600 234.9460 -113204.3681 1114.4284 3.9539 0.0000 34946.2540 -53211.8590 306.1773 -88158.1130 -53026.6085 307.9862 -12191.7350 18.6802 455955.9701 22.9603 22.5248 SMD 1192000 -11.8716 -12.0797 1.16337 0 0 -535.361 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1192000 -11168.5 -32.6491 -7.92784 -32.6491 -11514.8 418.478 -35.8795 429.85 -13540.4 GPRESSURE: 1192000 1088.96 226.913 201.223 85.2049 910.668 395.923 -204.674 361.629 -1411.8 PRESSAVG: 1192000 768.476 114.166 -49.419 114.166 478.593 44.4237 -78.2668 51.1096 -1312.68 GPRESSAVG: 1192000 767.745 104.315 -48.8476 128.083 478.494 55.2545 -87.2621 35.9555 -1320.58 TIMING: 1192000 CPU: 27713.5, 0.0233429/step Wall: 27713.5, 0.0233429/step, 31.1758 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1192000 6400.8725 12197.7626 4966.6703 234.2119 -113439.0816 1228.1116 2.1950 0.0000 35202.1675 -53207.0901 308.4195 -88409.2576 -53020.5295 308.5939 -12074.5474 195.9417 455825.6756 -21.8708 -24.7791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1192000 WRITING COORDINATES TO DCD FILE AT STEP 1192000 WRITING COORDINATES TO RESTART FILE AT STEP 1192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1192000 FINISHED WRITING RESTART VELOCITIES SMD 1192100 -11.6363 -12.254 1.49829 0 0 -558.701 PRESSURE: 1192100 -11589.5 -48.5016 214.765 -48.5016 -11832.2 28.7766 200.668 40.9264 -14015.9 GPRESSURE: 1192100 568.039 -58.602 222.578 -12.8187 388.697 -103.18 94.1214 -91.5843 -1908.57 PRESSAVG: 1192100 664.668 116.075 -44.6133 116.075 501.086 82.6327 -68.4634 96.784 -1258.4 GPRESSAVG: 1192100 666.673 114.407 -39.2745 101.613 498.551 81.4062 -57.2955 92.4234 -1254.27 ENERGY: 1192100 6517.7297 12272.5940 4974.6805 237.3251 -113447.3926 1085.5942 2.2666 0.0000 35140.6815 -53216.5209 307.8808 -88357.2025 -53035.4202 309.0183 -12479.1978 -317.2763 455954.9395 -30.8836 -29.6825 SMD 1192200 -12.0237 -11.8679 1.32721 0 0 -546.884 PRESSURE: 1192200 -10863.9 20.179 210.313 20.179 -11286.9 -175.611 177.428 -147.955 -12924.2 GPRESSURE: 1192200 1127.94 86.5299 -24.5 203.976 915.765 -318.667 38.0243 -179.8 -851.574 PRESSAVG: 1192200 807.884 66.056 22.7861 66.056 504.283 -15.3054 -3.39922 8.43268 -1256.04 GPRESSAVG: 1192200 805.453 55.5719 13.5563 82.0843 509.332 -18.0654 -2.07775 27.97 -1249.47 ENERGY: 1192200 6423.1117 12113.9516 4968.0443 246.6882 -113604.6655 1230.6905 5.1761 0.0000 35346.9539 -53270.0492 309.6880 -88617.0031 -53081.1201 308.7006 -11691.6756 397.3761 455466.7028 18.7102 21.7711 LDB: ============= START OF LOAD BALANCING ============== 27762.6 LDB: ============== END OF LOAD BALANCING =============== 27762.6 SMD 1192300 -11.8132 -12.109 0.901633 0 0 -517.385 PRESSURE: 1192300 -11524.6 18.0211 362.432 18.0211 -11741 205.799 339.145 227.417 -13759 GPRESSURE: 1192300 494.229 44.4888 169.637 196.078 550.27 250.793 157.647 98.8737 -1476.65 PRESSAVG: 1192300 753.258 53.2581 108.714 53.2581 448.154 32.4557 79.2287 53.5628 -1179.13 GPRESSAVG: 1192300 752.816 67.9132 109.342 41.1075 450.357 35.3916 70.0594 41.3397 -1181.82 ENERGY: 1192300 6450.4530 12217.7866 4987.4866 236.3702 -113411.6890 1154.5811 4.0692 0.0000 35138.1394 -53222.8031 307.8585 -88360.9425 -53035.8416 308.0719 -12341.5329 -144.0509 455960.1314 7.4290 7.1160 LDB: ============= START OF LOAD BALANCING ============== 27764.9 LDB: TIME 27764.9 LOAD: AVG 1.53452 MAX 1.58277 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25265 LDB: TIME 27764.9 LOAD: AVG 1.53452 MAX 1.58277 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25265 LDB: ============== END OF LOAD BALANCING =============== 27764.9 SMD 1192400 -11.6301 -11.9312 1.16848 0 0 -535.994 PRESSURE: 1192400 -11349.3 -38.0838 14.0002 -38.0838 -12042.3 188.219 -4.87083 214.736 -13416.1 GPRESSURE: 1192400 734.57 132.923 138.595 8.77319 383.01 133.134 19.4875 19.4152 -1169.69 PRESSAVG: 1192400 795.257 147.382 70.0884 147.382 491.618 79.2589 48.2605 100.773 -1358.12 GPRESSAVG: 1192400 795.823 143.722 75.7735 143.845 492.551 71.5782 55.023 107.773 -1354.91 ENERGY: 1192400 6407.1774 12167.5319 4971.5941 232.9617 -113300.7966 1013.8356 3.0365 0.0000 35261.1355 -53243.5241 308.9361 -88504.6595 -53051.2238 308.6346 -12269.2482 -17.3704 456088.9868 -23.7488 -22.1776 SMD 1192500 -11.8577 -11.9867 1.08891 0 0 -530.535 PRESSURE: 1192500 -12000.9 122.543 144.033 122.543 -12648 302.048 116.683 329.277 -14298.7 GPRESSURE: 1192500 292.17 15.2469 -163.681 139.388 -128.321 226.854 195.992 355.783 -2016.42 PRESSAVG: 1192500 814.957 69.7829 77.3929 69.7829 475.986 130.336 52.2901 160.681 -1179.05 GPRESSAVG: 1192500 820.504 72.4148 74.7871 71.9332 473.48 142.464 55.2899 154.795 -1186.13 ENERGY: 1192500 6486.8794 12334.4907 4971.0505 242.7350 -113185.0081 756.2611 3.3807 0.0000 35231.9652 -53158.2454 308.6806 -88390.2106 -52973.0021 308.4264 -12982.5461 -617.5236 456153.2662 37.2973 35.9517 SMD 1192600 -11.8196 -11.7924 1.44914 0 0 -555.633 PRESSURE: 1192600 -11606.9 453.058 62.6145 453.058 -12029.3 324.36 14.2274 342.677 -14140.1 GPRESSURE: 1192600 697.051 348.961 47.1029 277.847 421.584 312.18 102.246 200.66 -1749.71 PRESSAVG: 1192600 823.471 132.174 38.8125 132.174 386.983 98.9021 -1.85432 122.543 -1272.93 GPRESSAVG: 1192600 822.874 123.476 50.5571 140.456 389.418 93.3702 -4.25254 118.346 -1275 ENERGY: 1192600 6520.8047 12269.2173 4982.1652 256.3300 -113456.9050 1056.4144 5.5161 0.0000 35181.2194 -53185.2379 308.2360 -88366.4573 -53001.9361 308.9475 -12592.0851 -210.3582 454817.5162 -20.8236 -20.9012 SMD 1192700 -12.0023 -11.6876 1.29088 0 0 -544.707 PRESSURE: 1192700 -11807 -190.559 -112.36 -190.559 -11981.7 361.699 -141.903 378.822 -13594.4 GPRESSURE: 1192700 595.48 -84.2503 -128.772 -76.0211 312.018 62.0768 -230.821 219.727 -1328.78 PRESSAVG: 1192700 765.8 137.218 35.3256 137.218 467.541 32.2397 -4.43835 50.2835 -1263.28 GPRESSAVG: 1192700 762.7 148.463 28.0319 127.548 466.595 26.6611 -4.64097 59.0631 -1262.04 ENERGY: 1192700 6494.0945 12200.8971 4985.3721 268.7098 -113484.0784 1147.2386 2.9025 0.0000 35213.1126 -53171.7512 308.5154 -88384.8638 -52982.3209 308.7660 -12461.0014 -140.4258 455570.7606 -9.9782 -10.9156 SMD 1192800 -11.6168 -11.8319 1.48209 0 0 -558.062 PRESSURE: 1192800 -11718.2 331.957 49.1283 331.957 -11795.8 283.527 20.0446 303.862 -13270.1 GPRESSURE: 1192800 677.29 149.932 89.0567 15.0817 360.929 23.9306 187.311 158.314 -1048.25 PRESSAVG: 1192800 737.497 53.0299 79.8906 53.0299 453.369 75.1183 52.7747 96.039 -1195.61 GPRESSAVG: 1192800 741.882 45.2876 82.4905 62.2425 445.894 83.0389 53.4397 84.2371 -1191.1 ENERGY: 1192800 6350.3130 12286.2981 4972.6393 248.0929 -113379.8026 1041.2374 2.9948 0.0000 35338.5787 -53139.6484 309.6146 -88478.2271 -52955.0436 308.7570 -12261.3908 -3.3431 455839.6667 -1.5802 -1.1097 SMD 1192900 -11.6608 -11.8952 1.22456 0 0 -540.238 PRESSURE: 1192900 -11536.7 140.494 -266.026 140.494 -12124.1 -173.824 -293.465 -154.404 -13921.4 GPRESSURE: 1192900 360.395 -103.665 -69.6166 160.02 -41.2212 -186.844 -208.346 -122.036 -1904.44 PRESSAVG: 1192900 709.774 37.8872 -2.62135 37.8872 530.577 69.0376 -28.9461 90.622 -1184.39 GPRESSAVG: 1192900 703.573 37.4851 -17.7384 37.0925 528.111 60.573 -24.7476 103.201 -1189.41 ENERGY: 1192900 6416.8753 12362.1994 4931.6382 233.1484 -113189.5172 784.1472 3.9985 0.0000 35230.7365 -53226.7737 308.6698 -88457.5102 -53039.1670 309.4527 -12527.3868 -528.4219 456133.1444 18.6529 14.0920 SMD 1193000 -11.9076 -11.5903 1.31931 0 0 -546.891 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1193000 -11215.9 554.481 -176.142 554.481 -11532.1 294.896 -195.077 305.702 -13236.2 GPRESSURE: 1193000 1110.74 214.192 -17.8536 362.278 763.702 142.4 -0.068816 198.111 -1007.54 PRESSAVG: 1193000 742.95 206.981 -132.738 206.981 427.112 31.1525 -156.612 46.5616 -1297.4 GPRESSAVG: 1193000 740.338 207.139 -135.388 208.847 439.171 34.3472 -156.795 42.0947 -1297.63 TIMING: 1193000 CPU: 27736.9, 0.0233688/step Wall: 27736.9, 0.0233688/step, 31.2038 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1193000 6407.3363 12256.0174 4964.8692 268.8396 -113507.4475 1186.9135 2.2556 0.0000 35182.6105 -53238.6054 308.2482 -88421.2158 -53045.8386 308.4556 -11994.7226 288.9656 454142.9614 -42.4470 -39.3739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1193000 WRITING COORDINATES TO DCD FILE AT STEP 1193000 WRITING COORDINATES TO RESTART FILE AT STEP 1193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1193000 FINISHED WRITING RESTART VELOCITIES SMD 1193100 -11.6918 -11.9788 1.45394 0 0 -556.314 PRESSURE: 1193100 -11318.5 141.134 -194.84 141.134 -11735.4 -314.746 -217.257 -300.395 -13382.2 GPRESSURE: 1193100 806.79 74.2077 -114.165 74.9106 571.949 -128.316 -9.23482 -26.2685 -1127.89 PRESSAVG: 1193100 738.397 208.508 -52.8306 208.508 358.263 151.642 -74.5262 162.771 -1190.4 GPRESSAVG: 1193100 738.897 213.298 -51.2536 202.127 358.025 158.632 -68.9134 160.861 -1186.5 ENERGY: 1193100 6424.7392 12279.3970 5022.7415 238.2692 -113448.0728 993.9177 2.4444 0.0000 35193.4569 -53293.1069 308.3432 -88486.5638 -53099.3269 308.5744 -12145.3832 83.6149 455211.7133 -31.2481 -29.8600 SMD 1193200 -11.6823 -12.0643 1.43195 0 0 -554.855 PRESSURE: 1193200 -11858.4 262.847 12.0829 262.847 -11601 445.606 -1.78451 462.554 -13616.6 GPRESSURE: 1193200 463.25 122.592 -2.51219 248.007 304.915 59.4914 113.827 296.902 -1476.27 PRESSAVG: 1193200 796.605 161.869 -38.8937 161.869 441.581 33.656 -53.678 44.974 -1314.88 GPRESSAVG: 1193200 802.487 163.651 -30.7031 155.418 429.235 24.3617 -60.9886 41.1406 -1312.21 ENERGY: 1193200 6466.1561 12239.4725 4945.4150 257.9732 -113483.5868 978.2354 1.3167 0.0000 35228.1343 -53366.8836 308.6470 -88595.0179 -53180.2416 309.0437 -12358.7041 -236.0358 455509.8801 -25.5633 -26.8292 SMD 1193300 -11.5915 -11.9838 1.77143 0 0 -578.512 PRESSURE: 1193300 -11740.4 360.056 -93.7715 360.056 -11288.2 96.5713 -109.511 111.586 -13545.4 GPRESSURE: 1193300 866.558 301.487 -312.025 261.902 850.511 -116.575 -196.118 -48.8549 -1296.03 PRESSAVG: 1193300 657.226 120.708 -91.9348 120.708 545.543 35.0744 -107.584 49.2304 -1206.57 GPRESSAVG: 1193300 658.245 122.746 -90.9926 118.928 544.615 37.2347 -113.951 45.1431 -1203.17 ENERGY: 1193300 6334.9884 12218.4768 4988.3026 252.0520 -113668.0166 1222.8666 1.8633 0.0000 35263.4448 -53386.0222 308.9564 -88649.4669 -53189.2818 308.4017 -12191.2979 140.3449 454373.9123 -1.2671 -0.1022 SMD 1193400 -11.6223 -11.8316 1.69982 0 0 -573.606 PRESSURE: 1193400 -11355.6 50.5009 -282.86 50.5009 -11472.5 -119.224 -309.46 -103.897 -13027.6 GPRESSURE: 1193400 813.005 65.5172 -127.185 -68.7026 636.858 -184.077 -184.916 -11.137 -1061.45 PRESSAVG: 1193400 777.76 204.415 -103.035 204.415 513.26 40.0966 -122.084 57.8016 -1258 GPRESSAVG: 1193400 768.808 200.222 -104.554 201.511 525.341 38.0133 -117.632 78.4795 -1264.51 ENERGY: 1193400 6298.2604 12220.7471 5009.5979 251.9858 -113486.6992 987.3848 2.9307 0.0000 35227.7163 -53488.0762 308.6433 -88715.7925 -53297.4876 307.7610 -11951.8780 129.4725 454117.8881 11.0080 9.8785 SMD 1193500 -11.6393 -11.9959 1.65544 0 0 -570.592 PRESSURE: 1193500 -11873.3 122.8 -64.2344 122.8 -11910 -136.785 -93.7324 -125.473 -13583.6 GPRESSURE: 1193500 563.734 202.79 -201.589 330.559 317.694 -134.166 -95.8388 -8.05073 -1475.72 PRESSAVG: 1193500 697.492 72.8046 -170.935 72.8046 512.569 97.7596 -199.145 108.872 -1244.68 GPRESSAVG: 1193500 701.768 76.4493 -172.879 74.2641 514.155 85.4219 -192.308 109.28 -1247.77 ENERGY: 1193500 6316.0591 12154.5885 5013.3660 243.0108 -113479.0261 1068.6936 4.7399 0.0000 35205.3334 -53473.2348 308.4472 -88678.5682 -53285.8303 308.1999 -12455.6305 -198.0965 454268.8175 -11.5399 -10.6169 SMD 1193600 -11.5852 -11.9856 1.50982 0 0 -560.544 PRESSURE: 1193600 -11488.4 322.897 42.7695 322.897 -11149.7 -240.932 22.6571 -236.763 -12941.3 GPRESSURE: 1193600 792.762 248.263 37.7164 219.536 1164.72 -61.4853 -13.7422 -138.975 -755.361 PRESSAVG: 1193600 753.293 201.602 -85.0607 201.602 529.653 80.4231 -108.301 90.7307 -1216.34 GPRESSAVG: 1193600 756.489 201.495 -83.1481 204.089 525.648 85.2273 -117.411 92.3665 -1216.65 ENERGY: 1193600 6326.9516 12222.6891 4958.4680 256.6426 -113628.9719 1235.6775 2.2734 0.0000 35107.3315 -53518.9381 307.5886 -88626.2696 -53337.8153 307.9088 -11859.8089 400.7070 454216.1684 22.2018 21.8305 SMD 1193700 -11.6981 -12.073 1.73252 0 0 -576.086 PRESSURE: 1193700 -11520.5 565.996 -274.71 565.996 -11786.1 64.1208 -292.574 69.3346 -13556.8 GPRESSURE: 1193700 291.988 262.957 -164.445 268.394 322.536 70.088 -40.0628 22.9318 -1747.08 PRESSAVG: 1193700 793.523 266.308 -154.219 266.308 416.337 102.953 -175.966 108.05 -1276.07 GPRESSAVG: 1193700 791.867 260.464 -149.243 264.276 411.254 116.773 -171.364 91.5531 -1269.33 ENERGY: 1193700 6452.3868 12167.4130 4978.0005 258.7732 -113593.1041 1200.0133 1.9496 0.0000 35067.6226 -53466.9450 307.2407 -88534.5676 -53282.9096 307.7410 -12287.8200 -377.5191 455413.0335 -22.0687 -22.0695 SMD 1193800 -11.7747 -12.1222 1.47318 0 0 -558.137 PRESSURE: 1193800 -10954.8 416.242 84.6388 416.242 -11822 -151.7 56.7028 -153.218 -13261.7 GPRESSURE: 1193800 879.296 363.064 175.202 184.788 537.747 -156.113 -3.46546 -142.745 -1270.15 PRESSAVG: 1193800 763.467 245.383 7.39106 245.383 518.459 71.1916 -17.4973 74.8628 -1186.1 GPRESSAVG: 1193800 769.349 249.863 -0.645869 242.687 523.774 69.7381 -17.4682 71.1322 -1194.32 ENERGY: 1193800 6348.1269 12276.0693 4993.2386 248.0654 -113763.8759 1397.7704 3.3663 0.0000 35188.0867 -53309.1521 308.2961 -88497.2388 -53121.8442 308.7901 -12012.8579 48.9653 454580.5307 31.9402 32.9327 SMD 1193900 -11.7765 -12.1508 1.38335 0 0 -551.966 PRESSURE: 1193900 -11757.6 406.559 -8.35326 406.559 -12119.6 249.724 -19.2053 245.184 -13474.8 GPRESSURE: 1193900 904.758 229.164 -11.0196 315.94 130.281 165.1 -47.1899 258.328 -1487.64 PRESSAVG: 1193900 738.968 213.278 -13.5788 213.278 504.556 135.368 -29.9831 132.098 -1233.99 GPRESSAVG: 1193900 746.07 216.998 -18.1148 214.843 499.665 134.516 -26.9445 141.077 -1228.84 ENERGY: 1193900 6298.6710 12288.1819 5018.0181 257.4985 -113430.8218 1143.4490 1.7061 0.0000 35037.2209 -53386.0762 306.9743 -88423.2972 -53191.8066 308.8656 -12450.6479 -150.8674 455195.8408 3.1789 5.6320 SMD 1194000 -11.7174 -12.0257 0.96808 0 0 -523.182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1194000 -11794.4 316.029 -42.3856 316.029 -11507.8 -24.3094 -50.7269 -24.3595 -13502 GPRESSURE: 1194000 819.393 209.776 12.6959 370.741 814.396 -144.56 -171.471 -104.837 -1289.83 PRESSAVG: 1194000 669.453 251.585 -66.9942 251.585 508.717 67.0794 -74.8363 62.0838 -1181.22 GPRESSAVG: 1194000 669.539 255.337 -61.6825 257.642 506.176 63.9016 -85.2526 68.1704 -1180.5 TIMING: 1194000 CPU: 27760.3, 0.0234508/step Wall: 27760.3, 0.0234508/step, 31.3068 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1194000 6433.1294 12179.9460 4950.5957 249.5162 -114029.7664 1604.1751 1.4582 0.0000 35166.4911 -53444.4547 308.1069 -88610.9458 -53253.2344 308.5473 -12268.0392 114.6522 453562.9805 -1.0157 -1.5948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1194000 WRITING COORDINATES TO DCD FILE AT STEP 1194000 WRITING COORDINATES TO RESTART FILE AT STEP 1194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1194000 FINISHED WRITING RESTART VELOCITIES SMD 1194100 -11.8799 -11.7182 0.79681 0 0 -511.352 PRESSURE: 1194100 -11388.3 -23.1314 61.067 -23.1314 -11073.7 -8.22302 40.8159 -8.56693 -13702.5 GPRESSURE: 1194100 854.673 36.0517 -23.3363 92.2019 838.579 84.1954 -106.56 55.8295 -1269.9 PRESSAVG: 1194100 655.504 183.625 -38.7861 183.625 574.137 167.133 -51.7782 168.202 -1249.32 GPRESSAVG: 1194100 639.97 190.053 -40.3842 172.997 577.658 156.255 -42.0225 168.265 -1245.2 ENERGY: 1194100 6347.8171 12202.5248 5002.5201 253.0408 -113438.9440 1182.2071 2.0136 0.0000 35072.2331 -53376.5874 307.2811 -88448.8205 -53192.2310 308.8906 -12054.8290 141.1166 454321.0183 -6.5604 -9.1915 SMD 1194200 -11.9234 -11.7301 0.935066 0 0 -521.028 PRESSURE: 1194200 -11835.6 199.132 550.347 199.132 -11900.3 220.201 536.026 217.373 -13595.6 GPRESSURE: 1194200 469.989 98.1067 473.716 119.656 328.122 258.3 437.286 168.543 -1278.56 PRESSAVG: 1194200 709.702 108.662 55.4222 108.662 527.925 99.0037 34.9586 97.4897 -1174.97 GPRESSAVG: 1194200 712.11 88.5316 63.8628 122.536 529.363 109.503 29.3659 88.0381 -1176.62 ENERGY: 1194200 6395.8549 12238.2945 4988.6874 242.8808 -113606.4388 1176.7684 1.8700 0.0000 35132.3950 -53429.6879 307.8082 -88562.0829 -53245.9210 308.7414 -12443.8433 -160.1501 454308.9969 20.8872 21.6166 SMD 1194300 -11.5048 -12.0271 1.1154 0 0 -533.627 PRESSURE: 1194300 -11485.6 253.76 95.7447 253.76 -12008.9 317.498 87.9635 308.224 -13957.3 GPRESSURE: 1194300 701.061 226.282 113.947 214.139 365.006 290.142 -35.3764 203.369 -1728.05 PRESSAVG: 1194300 950.746 102.324 -31.6827 102.324 463.511 159.145 -46.6799 155.033 -1411.75 GPRESSAVG: 1194300 945.052 117.836 -40.3584 96.3891 465.621 155.41 -48.9359 159.689 -1411.47 ENERGY: 1194300 6452.8037 12277.0748 5036.5761 233.8816 -113311.2251 1008.8073 3.1036 0.0000 34782.4093 -53516.5687 304.7418 -88298.9781 -53331.2955 307.8635 -12483.9236 -220.6622 455145.8149 0.8365 -0.2653 SMD 1194400 -11.7487 -12.02 1.25943 0 0 -543.703 PRESSURE: 1194400 -11858.5 192.712 -101.156 192.712 -11338.9 356.981 -122.764 354.175 -13961.5 GPRESSURE: 1194400 365.148 202.17 17.4452 28.8786 501.4 93.7934 -55.3052 364.119 -1713.38 PRESSAVG: 1194400 782.33 121.708 -20.5715 121.708 507.463 67.9749 -36.7689 62.9552 -1241.27 GPRESSAVG: 1194400 792.533 109.682 -16.169 126.198 503.649 72.0708 -43.2962 58.2093 -1251.35 ENERGY: 1194400 6387.2173 12314.7003 4976.0030 262.7694 -113509.1576 1179.4919 2.9806 0.0000 34934.6793 -53451.3157 306.0759 -88385.9950 -53272.5596 307.1312 -12386.2811 -282.2781 454989.9428 16.1732 14.9435 SMD 1194500 -11.6717 -12.1867 1.11097 0 0 -533.457 PRESSURE: 1194500 -11074.5 -19.9344 -184.243 -19.9344 -12026.2 289.16 -201.304 280.877 -13160.3 GPRESSURE: 1194500 755.023 -28.2153 -137.121 -32.6858 272.334 164.806 -92.6844 275.699 -1327.39 PRESSAVG: 1194500 726.208 92.3936 31.8424 92.3936 564.763 181.895 11.2145 179.879 -1366.72 GPRESSAVG: 1194500 717.985 87.7035 38.2996 90.7207 565.647 181.126 14.5993 180.049 -1356.67 ENERGY: 1194500 6363.9957 12222.0999 4937.5828 255.9491 -113197.4522 1006.9638 2.4648 0.0000 35003.0722 -53405.3238 306.6751 -88408.3961 -53219.4502 308.1943 -12087.0284 -100.0093 456611.9181 -25.2510 -24.3467 SMD 1194600 -11.5534 -11.9574 1.42348 0 0 -555.24 PRESSURE: 1194600 -11446.6 -129.216 -257.121 -129.216 -11675.4 -296.352 -277.622 -302.722 -12475.2 GPRESSURE: 1194600 1048.21 15.8199 -163.379 66.1537 685.758 -242.196 -127.466 -202.705 -592.014 PRESSAVG: 1194600 673.85 106.682 52.5279 106.682 450.251 157.061 29.7577 149.33 -1186.61 GPRESSAVG: 1194600 683.951 119.612 51.3348 112.481 456.363 150.288 31.5592 142.328 -1189.24 ENERGY: 1194600 6411.6235 12306.5892 4990.2471 245.8208 -113969.3269 1567.6639 3.0742 0.0000 35056.5564 -53387.7518 307.1437 -88444.3081 -53197.4734 307.1997 -11865.7290 380.6518 453736.2275 -20.8366 -16.3099 SMD 1194700 -11.6131 -12.0869 1.60456 0 0 -567.891 PRESSURE: 1194700 -12134.8 214.64 37.7782 214.64 -12104.7 127.481 22.1132 126.947 -13499.7 GPRESSURE: 1194700 330.203 179.575 -12.4569 403.614 67.537 92.7369 -172.215 -19.5501 -1779.14 PRESSAVG: 1194700 755.751 29.0583 51.9047 29.0583 545.58 28.8071 37.1382 21.3849 -1217.59 GPRESSAVG: 1194700 747.311 24.7451 38.0986 31.0188 546.031 43.0627 38.7197 24.2255 -1216.87 ENERGY: 1194700 6391.9818 12425.9497 5009.2345 254.5926 -113316.3229 896.9970 2.5832 0.0000 34987.8838 -53347.1002 306.5421 -88334.9840 -53158.1789 307.9283 -12579.7627 -460.4657 454664.9736 27.9140 25.4922 SMD 1194800 -11.5849 -11.852 1.40176 0 0 -553.87 PRESSURE: 1194800 -10817.5 48.6938 78.3488 48.6938 -11097.9 229.432 68.1927 233.089 -12860.8 GPRESSURE: 1194800 1460.44 71.4829 73.5865 -35.9368 1193.47 -36.2805 -128.962 -45.3871 -777.451 PRESSAVG: 1194800 714.723 140.631 114.275 140.631 517.554 153.332 102.388 158.256 -1175.6 GPRESSAVG: 1194800 713.562 138.887 120.744 135.08 522.879 151.935 108.228 164.693 -1170.86 ENERGY: 1194800 6331.1736 12225.9140 4995.5881 247.9741 -113894.1104 1408.6541 1.7271 0.0000 35393.2966 -53289.7828 310.0941 -88683.0794 -53106.5937 308.5478 -11592.0930 625.4845 453154.5661 18.8920 21.8593 SMD 1194900 -11.8914 -11.8251 1.43867 0 0 -556.504 PRESSURE: 1194900 -11031.5 -138.342 436.173 -138.342 -11680.1 459.287 439.154 456.183 -13269.4 GPRESSURE: 1194900 1123.33 -95.4343 238.294 -148.268 447.12 181.13 308.546 122.458 -1013.24 PRESSAVG: 1194900 708.923 72.3159 6.38548 72.3159 454.453 143.769 2.94946 145.478 -1155.92 GPRESSAVG: 1194900 714.133 73.806 11.9281 65.8146 455.626 130.121 3.42969 145.719 -1157.42 ENERGY: 1194900 6349.3290 12335.3192 5004.4470 243.3541 -113596.0856 1208.0648 2.3463 0.0000 35173.6486 -53279.5767 308.1696 -88453.2253 -53097.2787 308.8412 -11993.6596 185.7362 453954.1642 2.4862 4.1136 SMD 1195000 -11.3573 -12.0476 1.35077 0 0 -550.466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1195000 -11662.1 -281.629 268.323 -281.629 -11980.4 271.043 276.353 259.834 -13730.6 GPRESSURE: 1195000 882.226 -381.508 49.6493 -235.176 560.347 278.681 115.142 121.918 -1116.51 PRESSAVG: 1195000 743.092 3.61068 83.031 3.61068 517.311 125.241 85.1532 121.19 -1277.44 GPRESSAVG: 1195000 747.945 16.5611 86.0129 12.9901 505.944 136.732 76.9369 120.338 -1274.75 TIMING: 1195000 CPU: 27783.7, 0.0233439/step Wall: 27783.7, 0.0233439/step, 31.1577 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1195000 6472.3035 12265.7545 5011.7282 234.3955 -113743.5198 1283.8662 1.7229 0.0000 35185.8031 -53287.9458 308.2761 -88473.7489 -53103.2146 308.6175 -12457.6843 108.6889 453088.0398 -5.6798 -6.9529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1195000 WRITING COORDINATES TO DCD FILE AT STEP 1195000 WRITING COORDINATES TO RESTART FILE AT STEP 1195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1195000 FINISHED WRITING RESTART VELOCITIES SMD 1195100 -11.8283 -11.8818 1.06035 0 0 -530.357 PRESSURE: 1195100 -11616.3 179.372 -191.146 179.372 -11570.3 170.042 -187.111 166.105 -13306.1 GPRESSURE: 1195100 1074.04 235.298 -379.112 162.788 1014.79 89.429 -178.531 124.949 -984.807 PRESSAVG: 1195100 759.691 -60.6394 -10.9347 -60.6394 672.557 73.9445 -7.02862 68.4038 -1391.13 GPRESSAVG: 1195100 758.849 -78.0574 -11.1508 -60.8746 668.467 61.739 -3.3208 68.0309 -1399.86 ENERGY: 1195100 6497.4330 12170.6139 4979.0609 221.9535 -113651.0009 1237.0284 0.8390 0.0000 35261.7256 -53282.3466 308.9413 -88544.0722 -53098.0491 308.6313 -12164.2492 368.0093 453885.9646 13.7057 9.1522 SMD 1195200 -11.8167 -12.1598 1.02457 0 0 -527.941 PRESSURE: 1195200 -11543.2 -103.774 -101.356 -103.774 -11693.8 -163.025 -97.0002 -168.102 -13303.4 GPRESSURE: 1195200 735.278 -18.9862 -55.0142 -47.5393 120.926 0.405299 -44.0004 81.2637 -1161.4 PRESSAVG: 1195200 767.37 10.3665 67.1892 10.3665 573.884 71.2994 72.1391 68.0084 -1435.45 GPRESSAVG: 1195200 755.577 12.2712 61.4439 -1.28296 574.313 91.1243 82.402 61.5082 -1424.46 ENERGY: 1195200 6391.5162 12485.3298 4930.0164 263.7666 -113429.6601 966.8811 0.7621 0.0000 35122.3504 -53269.0376 307.7202 -88391.3880 -53077.4933 308.6781 -12180.1636 -101.7310 454232.5072 -31.3976 -31.5245 SMD 1195300 -11.6474 -12.0796 1.32937 0 0 -549.188 PRESSURE: 1195300 -11820.6 35.7812 -69.5245 35.7812 -11723 47.0025 -58.7894 38.5181 -13820.2 GPRESSURE: 1195300 419.887 190.745 174.878 -51.6587 315.331 -30.3077 165.647 34.7056 -1671 PRESSAVG: 1195300 839.161 -33.0179 74.3455 -33.0179 572.139 73.2961 79.2221 66.9423 -1398.13 GPRESSAVG: 1195300 850.891 -27.8421 81.0156 -30.0795 578.048 70.6218 76.5521 73.5229 -1413.45 ENERGY: 1195300 6310.1953 12258.0766 4962.7148 245.4401 -113196.8449 1013.6443 1.5947 0.0000 35160.4436 -53244.7355 308.0539 -88405.1791 -53058.5089 308.2749 -12454.6159 -311.9282 455938.3626 4.3895 5.1614 SMD 1195400 -11.7625 -12.1337 0.974628 0 0 -524.61 PRESSURE: 1195400 -11519.1 147.782 -47.8533 147.782 -11466.9 102.214 -32.9082 86.2197 -13288.1 GPRESSURE: 1195400 725.983 -48.395 43.1034 -14.0299 775.333 55.6608 166.471 331.751 -1098.07 PRESSAVG: 1195400 759.629 56.0473 25.5868 56.0473 675.283 17.6314 36.6068 5.15601 -1447.76 GPRESSAVG: 1195400 756.239 55.1092 20.2786 58.2335 667.478 8.73668 31.5734 9.71942 -1444.89 ENERGY: 1195400 6380.8446 12439.8771 4978.7711 235.2124 -113731.7156 1406.5348 3.9615 0.0000 35136.5425 -53149.9716 307.8445 -88286.5141 -52968.1902 308.5058 -12091.3576 134.4144 454201.3470 -4.2829 -7.0571 SMD 1195500 -11.6352 -12.1624 0.851894 0 0 -516.152 PRESSURE: 1195500 -11319.3 500.483 -9.68879 500.483 -11830.4 -18.4468 -0.306573 -27.916 -13552.6 GPRESSURE: 1195500 885.522 172.711 87.5355 208.197 608.666 -15.3151 -78.2024 -128.708 -1420.35 PRESSAVG: 1195500 853.586 143.477 -7.9497 143.477 533.93 70.201 6.09853 57.5242 -1414.48 GPRESSAVG: 1195500 836.797 148.503 -9.13457 142.808 545.409 72.6679 5.2588 44.6498 -1414.6 ENERGY: 1195500 6456.4302 12248.8070 4993.0514 238.1703 -113345.3325 1129.8860 1.6845 0.0000 35236.3588 -53040.9442 308.7191 -88277.3030 -52855.1903 309.6479 -12234.0910 24.6115 455607.0011 -8.9867 -10.7992 SMD 1195600 -11.9808 -12.3654 0.879169 0 0 -518.117 PRESSURE: 1195600 -11434.6 138.292 46.5808 138.292 -11573.9 284.02 47.5314 281.109 -13287.6 GPRESSURE: 1195600 896.725 72.56 -0.593825 196.677 586.956 207.092 114.909 296.669 -1274.75 PRESSAVG: 1195600 842.769 155.006 -41.7893 155.006 499.109 122.437 -37.6359 114.658 -1274.32 GPRESSAVG: 1195600 845.481 148.975 -43.2382 154.498 494.893 120.255 -39.2427 117.005 -1268.09 ENERGY: 1195600 6453.0257 12322.5800 5004.5411 242.1624 -113399.6452 1261.5718 1.0758 0.0000 35136.2790 -52978.4094 307.8422 -88114.6885 -52797.6589 309.7180 -12098.7031 69.6423 455924.6642 22.5189 24.0956 SMD 1195700 -11.754 -12.4572 0.844846 0 0 -515.801 PRESSURE: 1195700 -11645.8 190.242 -31.9194 190.242 -11654 368.481 -34.0709 361.221 -13349.8 GPRESSURE: 1195700 651.648 5.12286 -131.325 101.139 470.265 96.509 103.024 198.806 -1035.85 PRESSAVG: 1195700 778.976 247.306 29.4401 247.306 432.364 134.418 28.0685 134.846 -1243.24 GPRESSAVG: 1195700 784.812 246.823 32.974 248.609 440.233 139.015 38.598 139.754 -1242.2 ENERGY: 1195700 6475.7973 12245.9480 4987.4314 238.2126 -113541.8020 1406.4170 2.0054 0.0000 35224.0978 -52961.8925 308.6116 -88185.9903 -52771.5987 308.9829 -12216.5313 28.6880 455039.4699 -10.6319 -5.7177 SMD 1195800 -11.6832 -12.4485 0.863586 0 0 -517.173 PRESSURE: 1195800 -10857.8 41.0822 -201.258 41.0822 -12050.9 478.789 -206.731 467.074 -13558.4 GPRESSURE: 1195800 1023.78 130.955 -128.738 -57.424 151.044 291.374 -24.3343 374.795 -1610.18 PRESSAVG: 1195800 795.441 107.643 -100.652 107.643 550.369 95.565 -109.04 91.2319 -1348.08 GPRESSAVG: 1195800 793.196 110.656 -102.215 104.075 534.595 96.6929 -108.371 74.0974 -1341.54 ENERGY: 1195800 6436.1898 12144.5359 4981.5331 247.8156 -113413.8822 1169.4053 3.2378 0.0000 35408.5999 -53022.5649 310.2281 -88431.1648 -52838.5295 308.9565 -12155.6768 -145.1197 454362.3785 -0.7554 -4.5816 SMD 1195900 -11.9215 -12.119 1.24319 0 0 -543.617 PRESSURE: 1195900 -10681.1 70.1424 -69.0484 70.1424 -11463.5 47.2062 -64.019 42.2607 -12801.5 GPRESSURE: 1195900 1202.58 159.562 -58.9673 69.5542 810.688 27.3158 45.8092 182.591 -725.807 PRESSAVG: 1195900 834.319 86.667 -154.645 86.667 592.531 32.3257 -156.171 24.243 -1381.89 GPRESSAVG: 1195900 835.889 80.2036 -152.488 90.7619 595.855 18.2118 -159.759 40.6442 -1393.78 ENERGY: 1195900 6420.8582 12293.9773 4989.6300 248.0858 -113485.3087 1236.3468 2.3600 0.0000 35300.9922 -52993.0584 309.2853 -88294.0506 -52806.8007 309.9028 -11648.6839 429.1524 454682.2387 14.9855 12.6534 SMD 1196000 -11.6003 -12.1299 0.930094 0 0 -521.933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1196000 WRITING COORDINATES TO RESTART FILE AT STEP 1196000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1196000 -11236.3 172.902 -291.801 172.902 -11003.7 -84.4811 -286.024 -102.975 -13738.5 GPRESSURE: 1196000 662.718 277.884 -19.8808 336.828 746.533 72.0902 -204.692 227.804 -1306.75 PRESSAVG: 1196000 821.391 196.467 -27.222 196.467 524.609 68.5918 -18.2417 51.4488 -1322.88 GPRESSAVG: 1196000 824.641 203.667 -30.6801 197.127 529.497 82.406 -15.4942 50.5 -1319.01 TIMING: 1196000 CPU: 27807.1, 0.0233954/step Wall: 27807.1, 0.0233954/step, 31.2198 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1196000 6373.0007 12182.2616 5010.2450 253.2934 -113488.9615 1288.4675 4.6361 0.0000 35377.7238 -52999.3334 309.9576 -88377.0572 -52803.5407 309.6923 -11992.8386 34.1687 455227.9088 7.7078 11.7080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1196000 WRITING VELOCITIES TO RESTART FILE AT STEP 1196000 FINISHED WRITING RESTART VELOCITIES SMD 1196100 -11.5456 -12.1724 1.20516 0 0 -541.114 PRESSURE: 1196100 -11334 -132.703 -196.583 -132.703 -11415.3 91.0079 -194.587 84.1748 -13561.2 GPRESSURE: 1196100 682.036 -4.75122 101.372 108.576 386.586 205.991 77.2031 160.607 -1482.11 PRESSAVG: 1196100 688.692 104.473 -73.6278 104.473 536.516 -12.6301 -68.5394 -20.226 -1246.3 GPRESSAVG: 1196100 685.629 104.93 -77.7549 106.82 536.298 -18.0146 -81.5413 -21.1642 -1253.47 ENERGY: 1196100 6363.2200 12400.0690 5086.8593 253.2991 -113380.8328 1195.6012 2.2783 0.0000 35006.2893 -53073.2167 306.7033 -88079.5060 -52884.9400 309.3169 -12103.5271 -137.8308 455570.1818 -7.0299 -10.5146 SMD 1196200 -11.722 -11.8826 1.01249 0 0 -527.796 PRESSURE: 1196200 -11771.4 -112.677 -247.16 -112.677 -11691.7 216.59 -245.696 218.713 -14235.5 GPRESSURE: 1196200 744.097 20.1192 -113.337 -15.3768 487.51 98.4534 -160.137 206.486 -1680.17 PRESSAVG: 1196200 743.553 141.555 -56.4539 141.555 501.975 97.0713 -49.0702 91.4423 -1204.17 GPRESSAVG: 1196200 749.225 129.511 -52.5439 145.542 501.85 97.8489 -47.3418 83.3081 -1201.08 ENERGY: 1196200 6508.6791 12252.0586 5116.2648 246.5721 -113589.3557 1249.1322 1.3869 0.0000 35102.1753 -53113.0867 307.5434 -88215.2620 -52927.9767 308.9869 -12566.2114 -149.5203 455005.7677 13.7875 16.6659 LDB: ============= START OF LOAD BALANCING ============== 27856.1 LDB: ============== END OF LOAD BALANCING =============== 27856.1 SMD 1196300 -11.4804 -12.1285 0.709501 0 0 -506.815 PRESSURE: 1196300 -11721.6 -19.5846 -301.573 -19.5846 -11536.5 391.235 -296.178 386.134 -12944.3 GPRESSURE: 1196300 693.33 142.306 -235.529 131.021 627.35 88.1344 -353.053 166.471 -662.69 PRESSAVG: 1196300 664.965 79.4086 -79.2917 79.4086 532.03 172.28 -77.3474 169.257 -1196.78 GPRESSAVG: 1196300 660.114 87.6418 -69.8863 76.1374 536.801 174.685 -82.755 178.378 -1192.76 ENERGY: 1196300 6410.5863 12256.9859 4973.1490 233.9626 -113189.2114 1177.5976 1.0703 0.0000 35032.8980 -53102.9617 306.9365 -88135.8596 -52920.1207 308.7821 -12067.4861 219.3302 455748.0497 0.0703 1.3855 LDB: ============= START OF LOAD BALANCING ============== 27858.5 LDB: TIME 27858.5 LOAD: AVG 1.5382 MAX 1.58799 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25521 LDB: TIME 27858.5 LOAD: AVG 1.5382 MAX 1.58799 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25521 LDB: ============== END OF LOAD BALANCING =============== 27858.5 SMD 1196400 -11.673 -11.8482 0.950356 0 0 -523.619 PRESSURE: 1196400 -11578.1 143.069 -206.753 143.069 -11983.7 34.2395 -211.63 31.3862 -13482.4 GPRESSURE: 1196400 689.153 177.604 -369.447 303.047 265.771 85.8714 -270.259 6.76035 -1566.34 PRESSAVG: 1196400 698.51 147.193 10.718 147.193 487.963 93.6621 14.7683 91.523 -1205.3 GPRESSAVG: 1196400 694.763 145.726 3.51933 150.906 484.56 95.3872 19.2335 93.9631 -1208.94 ENERGY: 1196400 6422.4838 12534.8558 5001.7574 236.4221 -113229.2339 951.1052 1.1665 0.0000 35097.7354 -52983.7076 307.5045 -88081.4430 -52795.3879 309.4310 -12348.0711 -203.8040 456281.4429 -6.2750 -9.8723 SMD 1196500 -11.6145 -11.9727 0.944594 0 0 -523.288 PRESSURE: 1196500 -11716.1 385.304 83.7797 385.304 -12218.3 -322.894 76.2949 -329.738 -13609.1 GPRESSURE: 1196500 618.634 296.505 150.229 329.093 280.911 -275.759 113.923 -251.41 -1316.95 PRESSAVG: 1196500 771.489 190.873 -15.6444 190.873 408.252 -53.5235 -22.7488 -56.9559 -1158.71 GPRESSAVG: 1196500 772.957 184.434 -10.4377 175.393 412.476 -44.7302 -18.6625 -59.8399 -1155.49 ENERGY: 1196500 6329.5710 12398.9354 5038.7615 260.5306 -113299.0389 1082.2759 1.6144 0.0000 35122.3051 -53065.0450 307.7198 -88187.3501 -52878.9687 309.4069 -12514.5037 -139.1337 455229.8167 7.0094 9.9800 SMD 1196600 -11.6414 -12.1731 0.985687 0 0 -526.212 PRESSURE: 1196600 -11360.2 259.318 97.5133 259.318 -12234.1 -261.364 89.1242 -270.135 -13378.6 GPRESSURE: 1196600 777.285 143.958 317.346 100.991 274.978 -109.284 -31.6511 -50.4677 -1242.02 PRESSAVG: 1196600 761.378 221.676 -62.4445 221.676 314.839 24.7018 -68.633 13.5157 -1125.35 GPRESSAVG: 1196600 764.63 221.737 -62.8984 234.787 310.427 12.0516 -64.7937 26.6089 -1132.83 ENERGY: 1196600 6383.1501 12443.6633 5000.1528 255.5824 -113349.4215 1092.1794 3.4486 0.0000 35058.5171 -53112.7279 307.1609 -88171.2450 -52924.9192 308.0996 -12324.3337 -63.2511 454934.4564 -16.3759 -19.2579 SMD 1196700 -11.4503 -12.0921 0.793265 0 0 -512.912 PRESSURE: 1196700 -11776.9 365.016 -287.045 365.016 -11985.2 205.562 -287.935 198.03 -13015.7 GPRESSURE: 1196700 544.414 204.456 -195.067 251.976 432.789 195.173 76.9012 297.837 -1207.75 PRESSAVG: 1196700 723.287 217.622 -100.266 217.622 439.708 51.6432 -103.301 43.5526 -1156.04 GPRESSAVG: 1196700 715.885 220.165 -97.6627 218.393 431.901 54.5132 -104.375 37.8304 -1155.79 ENERGY: 1196700 6365.7121 12332.1962 5020.7529 265.9332 -113235.0156 1016.6526 3.9878 0.0000 35203.8260 -53025.9547 308.4340 -88229.7807 -52840.9378 308.1641 -12259.2572 -76.8495 455149.6922 2.3182 -2.6664 SMD 1196800 -11.3619 -12.0145 0.48128 0 0 -491.305 PRESSURE: 1196800 -11921.8 527.863 -138.187 527.863 -12149 -320.826 -125.26 -312.615 -13992.7 GPRESSURE: 1196800 444.653 161.025 114.412 147.396 346.63 -136.818 110.185 -94.9337 -1517.33 PRESSAVG: 1196800 616.004 179.996 -76.5835 179.996 516.611 41.3202 -72.4227 45.4733 -1137.8 GPRESSAVG: 1196800 620.644 183.88 -78.4158 175.728 521.471 35.6737 -73.3746 37.6598 -1125.76 ENERGY: 1196800 6319.2741 12298.2868 5027.3342 248.1773 -113300.3000 1139.9801 4.0562 0.0000 35270.2769 -52992.9145 309.0162 -88263.1915 -52806.1889 309.2757 -12687.8102 -242.0145 455569.0930 -1.7289 5.4505 SMD 1196900 -11.721 -11.953 0.709228 0 0 -507.213 PRESSURE: 1196900 -11461.6 181.394 -194.19 181.394 -11725.7 45.9565 -193.13 45.238 -13811.3 GPRESSURE: 1196900 656.036 163.336 -16.101 41.6025 249.269 44.3093 -65.0864 47.6804 -1615.07 PRESSAVG: 1196900 706.032 114.216 -94.7987 114.216 565.051 86.734 -82.534 90.2499 -1240.01 GPRESSAVG: 1196900 707.867 112.33 -103.397 113.241 561.028 80.0695 -95.9504 92.9712 -1250.44 ENERGY: 1196900 6344.5594 12233.8012 5089.8143 261.3515 -113061.0689 893.6505 2.5122 0.0000 35231.0107 -53004.3691 308.6722 -88235.3798 -52810.1802 309.1226 -12332.8978 -236.5900 455814.7295 10.3562 6.1504 SMD 1197000 -11.8389 -11.8891 0.187358 0 0 -471.023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1197000 -11599.7 476.933 27.3365 476.933 -12139.8 57.1447 31.8928 60.6238 -13509.6 GPRESSURE: 1197000 676.746 245.143 132.299 339.802 190.767 -43.9219 95.4803 200.867 -1312.84 PRESSAVG: 1197000 691.487 104.125 5.11225 104.125 450.472 129.211 8.43956 125.75 -1279.62 GPRESSAVG: 1197000 681.148 100.688 11.7817 115.544 455.872 124.133 21.368 127.152 -1271.24 TIMING: 1197000 CPU: 27830.5, 0.0234158/step Wall: 27830.5, 0.0234158/step, 31.2405 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1197000 6426.9707 12197.4190 5048.8603 243.1102 -113433.3436 1293.7529 2.9036 0.0000 35158.2674 -53062.0595 308.0349 -88220.3269 -52874.4528 308.7373 -12416.3736 -148.4422 455107.8421 -45.8869 -44.7396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1197000 WRITING COORDINATES TO DCD FILE AT STEP 1197000 WRITING COORDINATES TO RESTART FILE AT STEP 1197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1197000 FINISHED WRITING RESTART VELOCITIES SMD 1197100 -11.8372 -11.8841 0.712518 0 0 -507.58 PRESSURE: 1197100 -11498.3 91.2806 -26.8888 91.2806 -11303 247.113 -38.3824 255.742 -12719.7 GPRESSURE: 1197100 926.181 38.4715 188.236 152.191 761.754 37.4458 73.658 119.2 -559.073 PRESSAVG: 1197100 660.632 174.449 -8.71116 174.449 456.727 100.194 -10.3196 108.905 -1090.3 GPRESSAVG: 1197100 671.019 183.719 -3.83371 166.62 455.898 121.202 -14.6548 114.343 -1093.69 ENERGY: 1197100 6418.5718 12220.4553 5020.6022 239.5841 -113479.9032 1304.4737 3.4062 0.0000 35144.6382 -53128.1717 307.9155 -88272.8099 -52944.9436 308.1187 -11840.3373 376.2872 454582.7741 9.0202 11.0766 SMD 1197200 -11.7213 -12.146 1.20651 0 0 -541.972 PRESSURE: 1197200 -12176.9 208.225 -335.729 208.225 -11844.7 512.153 -347.992 532.808 -13442.9 GPRESSURE: 1197200 270.013 37.1207 -152.429 243.767 250.503 139.528 -189.699 172.385 -1376.14 PRESSAVG: 1197200 613.301 153.24 68.7292 153.24 439.209 88.2757 57.9281 102.877 -1074.56 GPRESSAVG: 1197200 610.386 150.195 55.0654 156.097 439.753 77.9094 55.4859 105.813 -1082.56 ENERGY: 1197200 6426.6639 12296.5309 5010.0422 256.7299 -113048.5334 952.0110 2.3293 0.0000 34999.8566 -53104.3697 306.6470 -88104.2263 -52926.6341 308.6175 -12488.2032 -285.2080 455628.9860 -7.3492 -10.8079 SMD 1197300 -11.7971 -12.3451 1.43152 0 0 -557.675 PRESSURE: 1197300 -11766.8 15.7915 -36.3632 15.7915 -11260 518.383 -46.2396 529.082 -12892.1 GPRESSURE: 1197300 932.201 41.4412 -92.1514 187.832 792.665 291.556 7.57596 385.427 -796.928 PRESSAVG: 1197300 539.777 155.829 -25.8368 155.829 576.27 91.2859 -37.163 107.021 -1084.06 GPRESSAVG: 1197300 542.221 159.308 -24.5219 146.302 576.711 85.9576 -26.9648 90.1327 -1085.6 ENERGY: 1197300 6369.8543 12120.3260 5055.5920 244.5402 -113437.4536 1226.1857 2.2327 0.0000 35262.4483 -53156.2745 308.9476 -88418.7228 -52966.2612 308.5106 -11972.9596 309.3129 454349.0330 10.6634 11.1122 SMD 1197400 -11.6852 -12.3357 1.6202 0 0 -570.854 PRESSURE: 1197400 -11574.8 -90.0322 112.168 -90.0322 -11181.5 598.108 107.766 610.626 -12997.6 GPRESSURE: 1197400 860.531 76.1935 -71.4368 43.35 777.05 254.896 -14.1328 277.536 -1051.4 PRESSAVG: 1197400 579.833 42.1787 -70.2707 42.1787 609.027 91.1017 -77.9757 103.713 -1132.76 GPRESSAVG: 1197400 580.835 37.217 -66.593 44.3987 612.353 88.2431 -84.7617 107.271 -1133.51 ENERGY: 1197400 6261.6338 12196.8808 5034.9131 232.7168 -113563.4247 1273.9735 2.8023 0.0000 35334.5911 -53225.9132 309.5797 -88560.5043 -53037.6199 309.0024 -11917.9553 195.3946 454500.8806 18.7016 19.8939 SMD 1197500 -11.669 -12.3592 1.38553 0 0 -554.618 PRESSURE: 1197500 -11703.4 144.807 155.271 144.807 -11218.5 100.067 162.576 95.5726 -13540.2 GPRESSURE: 1197500 558.344 123.329 -10.8832 12.0754 892.644 -17.0859 36.1731 21.2413 -1328.62 PRESSAVG: 1197500 624.855 15.6631 -27.6393 15.6631 583.439 63.2249 -28.9197 69.5282 -1182.18 GPRESSAVG: 1197500 623.689 19.0518 -32.7615 2.93747 590.269 66.5849 -34.3239 70.8402 -1181.41 ENERGY: 1197500 6356.5314 12228.9982 5058.0494 252.2061 -113189.7513 1051.1201 2.1854 0.0000 35079.6383 -53161.0223 307.3460 -88240.6607 -52974.8613 308.0023 -12154.0431 40.7906 456026.0848 8.7057 10.8492 SMD 1197600 -11.9986 -12.2045 1.34247 0 0 -551.696 PRESSURE: 1197600 -11816.3 186.341 -165.322 186.341 -11533.5 197.092 -158.837 190.911 -13554.1 GPRESSURE: 1197600 741.849 183.412 -29.8808 173.613 688.134 153.242 -81.6643 -59.2094 -1400.22 PRESSAVG: 1197600 625.593 71.5665 -50.5881 71.5665 594.066 53.9253 -45.1622 49.6876 -1145.7 GPRESSAVG: 1197600 634.164 48.8804 -47.3283 88.8181 589.674 61.4093 -40.0157 49.8892 -1140.01 ENERGY: 1197600 6432.1503 12139.0650 4988.8593 243.9470 -113516.2463 1273.2033 1.9454 0.0000 35341.8134 -53095.2626 309.6430 -88437.0760 -52909.4338 309.0690 -12301.2888 9.9214 455105.5325 24.6539 27.9434 SMD 1197700 -12.048 -12.2563 1.31879 0 0 -550.12 PRESSURE: 1197700 -11570.1 214.908 29.276 214.908 -12087.9 94.1009 39.5669 83.1341 -13812.7 GPRESSURE: 1197700 719.682 -39.7544 -51.1093 -24.8381 133.15 -79.6787 -27.1062 -61.4315 -1454.35 PRESSAVG: 1197700 733.875 100.355 -87.1026 100.355 563.554 43.2379 -76.8908 33.5873 -1302.32 GPRESSAVG: 1197700 718.789 119.254 -82.167 94.1608 564.852 40.5145 -72.7121 33.1549 -1289.9 ENERGY: 1197700 6395.2592 12227.9573 5060.0997 238.4116 -113141.0362 1025.3176 3.1120 0.0000 35052.3114 -53138.5674 307.1066 -88190.8788 -52956.1607 309.5048 -12490.2369 -200.5065 454984.4344 -1.6292 -2.0855 SMD 1197800 -12.0664 -12.4055 1.36826 0 0 -553.626 PRESSURE: 1197800 -11978.6 308.931 -141.427 308.931 -11999.9 -181.596 -148.966 -193.945 -13584.4 GPRESSURE: 1197800 233.847 201.639 -79.971 246.493 326.409 -126.596 -170.956 -271.562 -1494.75 PRESSAVG: 1197800 758.89 101.667 -24.6538 101.667 509.171 -33.4859 -23.753 -42.0414 -1204.36 GPRESSAVG: 1197800 761.517 101.591 -32.9016 98.3271 511.15 -31.2408 -21.4287 -39.3483 -1218.49 ENERGY: 1197800 6398.2379 12252.0428 5060.4591 243.9355 -113178.2414 975.0769 4.2995 0.0000 35131.4495 -53112.7402 307.7999 -88244.1897 -52926.5565 308.5644 -12520.9760 -311.4992 455484.8462 21.2322 18.0580 SMD 1197900 -11.8696 -12.3933 1.19936 0 0 -541.961 PRESSURE: 1197900 -10880.4 62.6559 66.1815 62.6559 -11859.5 -30.2773 59.4632 -46.0732 -13186.5 GPRESSURE: 1197900 1222.18 194.329 119.372 100.61 463.902 89.7325 -86.2731 22.7229 -744.021 PRESSAVG: 1197900 832.594 119.22 -17.388 119.22 501.18 14.9308 -26.8649 1.68241 -1186.32 GPRESSAVG: 1197900 835.574 118.789 -19.579 123.508 495.91 16.7178 -22.8092 0.420132 -1181.1 ENERGY: 1197900 6364.7895 12361.1455 4984.7808 246.3765 -113397.6275 1297.0985 5.8567 0.0000 35046.8807 -53090.6993 307.0590 -88137.5799 -52907.3517 309.1049 -11975.4610 314.0202 454160.1003 49.1519 50.1276 SMD 1198000 -11.8443 -12.1052 1.28389 0 0 -547.904 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1198000 -12116.2 29.6845 95.6201 29.6845 -11746.8 -206.908 87.992 -213.39 -14274.8 GPRESSURE: 1198000 385.453 200.972 -1.76441 37.3978 351.081 -31.0944 115.478 -250.183 -1836.45 PRESSAVG: 1198000 778.269 71.7952 -0.0203929 71.7952 594.693 6.23562 -7.61196 -3.54369 -1279.48 GPRESSAVG: 1198000 772.151 67.4426 16.706 85.3622 590.342 4.49241 -19.8184 9.63928 -1269.9 TIMING: 1198000 CPU: 27853.9, 0.0234211/step Wall: 27853.9, 0.0234211/step, 31.2411 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1198000 6401.6594 12268.2984 5026.1889 269.3864 -113162.4850 1032.0847 3.0850 0.0000 35139.0778 -53022.7045 307.8667 -88161.7823 -52846.5118 308.9973 -12712.6069 -366.6370 456068.2584 31.1605 30.8630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1198000 WRITING COORDINATES TO DCD FILE AT STEP 1198000 WRITING COORDINATES TO RESTART FILE AT STEP 1198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1198000 FINISHED WRITING RESTART VELOCITIES SMD 1198100 -11.9743 -12.3061 0.936504 0 0 -523.837 PRESSURE: 1198100 -11343.6 -181.004 -353.289 -181.004 -11460.7 49.7299 -347.828 49.1091 -13335.6 GPRESSURE: 1198100 1020.8 -154.082 -231.082 -167.092 888.882 159.283 -252.982 78.7802 -1147.22 PRESSAVG: 1198100 704.437 47.2193 -48.6303 47.2193 539.73 46.5231 -48.5949 39.3752 -1248.44 GPRESSAVG: 1198100 716.86 48.9901 -58.4725 35.8341 540.941 56.8982 -48.523 26.4889 -1269.96 ENERGY: 1198100 6348.0899 12259.8768 4992.4322 264.6636 -113792.0542 1501.7010 1.9087 0.0000 35310.3755 -53113.0065 309.3675 -88423.3820 -52921.8959 309.2865 -12046.6042 254.1551 455922.1058 -1.4258 -4.0536 SMD 1198200 -12.3954 -11.8217 1.05233 0 0 -531.954 PRESSURE: 1198200 -11313.2 -128.152 -222.766 -128.152 -11564.1 30.591 -215.601 36.2999 -13485 GPRESSURE: 1198200 679.869 -107.255 -51.3718 13.5924 517.117 102.287 -23.1462 141.771 -1377.28 PRESSAVG: 1198200 845.576 60.7659 70.9131 60.7659 646.551 113.511 80.4274 116.898 -1519.69 GPRESSAVG: 1198200 835.923 61.2129 72.5252 53.1609 646.037 104.673 88.4864 113.759 -1513.32 ENERGY: 1198200 6416.4279 12232.1216 4957.3610 243.1965 -113635.9337 1253.3357 2.8840 0.0000 35413.4654 -53117.1418 310.2708 -88530.6072 -52927.3547 309.1846 -12120.7639 -60.0967 456214.8928 -9.1896 -10.4533 SMD 1198300 -12.0314 -12.1059 0.717044 0 0 -508.728 PRESSURE: 1198300 -12049.4 -210.214 143.558 -210.214 -11854.2 -343.885 141.253 -347.683 -14297 GPRESSURE: 1198300 343.214 26.2248 -16.7819 -33.8591 215.201 -107.63 98.1906 -238.678 -2167.87 PRESSAVG: 1198300 855.157 40.4387 -9.74053 40.4387 552.556 25.0894 -6.79829 26.0553 -1475.25 GPRESSAVG: 1198300 861.815 47.522 -11.0783 45.6125 549.657 25.37 -7.96634 30.3755 -1459.63 ENERGY: 1198300 6402.8132 12263.5588 5059.9714 253.3949 -113337.8330 1115.6051 3.7336 0.0000 35240.0506 -52998.7054 308.7514 -88238.7560 -52814.5498 309.4626 -12733.5255 -536.4866 456791.1431 -22.5125 -16.0534 SMD 1198400 -11.5325 -12.0095 1.00968 0 0 -529.13 PRESSURE: 1198400 -11381.5 89.6454 467.122 89.6454 -11422.9 -208.722 464.474 -211.01 -13046 GPRESSURE: 1198400 973.047 146.651 417.341 74.7854 784.424 -142.91 308.401 -84.1285 -911.298 PRESSAVG: 1198400 702.917 71.3295 112.085 71.3295 561.193 59.9323 111.983 55.6551 -1187.38 GPRESSAVG: 1198400 696.058 72.4208 100.962 71.778 560.935 52.6657 114.382 52.6336 -1203.73 ENERGY: 1198400 6398.1489 12126.2064 5047.5043 239.8476 -113581.8659 1478.7866 2.4744 0.0000 35297.6101 -52991.2877 309.2557 -88288.8978 -52810.0534 309.1218 -11950.1640 282.0579 454947.3036 25.5762 17.7551 SMD 1198500 -11.6525 -12.064 1.03078 0 0 -530.665 PRESSURE: 1198500 -11450.5 468.085 482.376 468.085 -11514 105.437 489.799 89.3813 -12933.5 GPRESSURE: 1198500 803.966 357.514 262.548 179.403 699.042 202.006 243.073 77.5572 -974.024 PRESSAVG: 1198500 687.659 167.698 96.5914 167.698 584.323 -26.675 103.08 -38.8636 -1375.11 GPRESSAVG: 1198500 682.961 153.255 109.895 166.199 577.894 -15.2985 98.1936 -42.9316 -1371.09 ENERGY: 1198500 6266.1046 12273.9616 4996.7771 261.6106 -113629.2740 1476.2319 3.4014 0.0000 35209.1302 -53142.0567 308.4805 -88351.1868 -52948.6625 309.3661 -11966.0125 176.3281 455269.9303 -34.3756 -36.7445 SMD 1198600 -11.6535 -12.0133 0.75991 0 0 -511.915 PRESSURE: 1198600 -11114.3 -248.247 442.97 -248.247 -11373 -63.831 449.808 -74.4089 -13381.2 GPRESSURE: 1198600 948.964 -182.572 289.905 -93.8667 700.621 -18.3281 287.065 -89.523 -1283.74 PRESSAVG: 1198600 730.534 144.26 128.619 144.26 661.332 -72.399 136.258 -82.5632 -1369.93 GPRESSAVG: 1198600 733.446 149.019 124.799 153.384 670.787 -78.5681 143.399 -74.7395 -1364.3 ENERGY: 1198600 6320.5997 12139.4586 5074.7920 255.2110 -113561.4813 1347.8547 2.8655 0.0000 35309.5832 -53111.1167 309.3606 -88420.6999 -52922.2878 309.1991 -11956.1762 121.9488 456317.5486 7.3115 13.3097 SMD 1198700 -11.6448 -11.7847 0.972058 0 0 -526.724 PRESSURE: 1198700 -11481.7 230.206 698.239 230.206 -11335.9 -272.05 704.167 -286.554 -13421.6 GPRESSURE: 1198700 768.611 51.5985 453.126 205.101 666.828 -180.345 468.134 -221.944 -1136.75 PRESSAVG: 1198700 714.788 137.254 182.316 137.254 646.866 -109.992 194.411 -125.697 -1322.02 GPRESSAVG: 1198700 718.147 134.936 179.223 138.462 643.702 -108.907 183.03 -129.294 -1321.36 ENERGY: 1198700 6433.1994 12153.7715 5018.7436 238.0711 -113728.3302 1341.8385 3.4576 0.0000 35356.1089 -53183.1397 309.7682 -88539.2486 -52992.7244 308.9982 -12079.7174 99.5643 454800.4017 13.2105 13.4958 SMD 1198800 -11.6068 -11.8499 0.8894 0 0 -521.051 PRESSURE: 1198800 -11512.9 534.546 -274.671 534.546 -11650.8 62.738 -273.818 51.6836 -13794.5 GPRESSURE: 1198800 495.459 220.423 -129.605 415.1 120.125 73.4505 -113.62 5.65507 -1498.82 PRESSAVG: 1198800 772.205 208.166 171.394 208.166 514.58 26.3153 176.092 14.7154 -1251.17 GPRESSAVG: 1198800 786.062 207.841 179.933 199.276 512.665 33.6217 176.143 23.6152 -1255.31 ENERGY: 1198800 6455.6729 12202.2122 5021.5288 247.7723 -113397.5352 1066.4344 3.2469 0.0000 35277.0290 -53123.6387 309.0754 -88400.6677 -52944.1699 309.2239 -12319.3833 -294.4129 455458.7317 11.8731 14.4709 SMD 1198900 -11.6016 -11.8975 0.992002 0 0 -528.249 PRESSURE: 1198900 -11061.4 388.973 279.48 388.973 -11120.5 126.554 287.615 120.184 -13180.8 GPRESSURE: 1198900 889.935 50.5261 181.125 226.054 744.974 173.545 189.883 -229.365 -936.215 PRESSAVG: 1198900 777.878 164.308 165.298 164.308 426.796 -84.5495 166.119 -90.1334 -1221.98 GPRESSAVG: 1198900 765.718 171.422 164.388 163.519 435.325 -86.6968 167.797 -104.318 -1211.69 ENERGY: 1198900 6289.9276 12179.5510 5012.8715 248.2038 -113447.6426 1252.8187 4.1496 0.0000 35403.9313 -53056.1891 310.1872 -88460.1204 -52868.4742 309.6250 -11787.5611 232.8980 455036.0498 -5.7692 -3.5504 SMD 1199000 -11.7278 -12.0181 0.959865 0 0 -526.086 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1199000 -11319.6 395.914 14.7074 395.914 -11802.9 62.8138 9.70076 63.2935 -13898.5 GPRESSURE: 1199000 938.196 442.77 -84.288 499.492 383.173 67.5399 -60.5222 189.653 -1717.09 PRESSAVG: 1199000 803.256 186.046 104.52 186.046 494.529 50.8108 107.547 46.4133 -1234.78 GPRESSAVG: 1199000 802.951 200.072 98.4363 183.816 499.306 45.6221 109.036 56.2821 -1246.9 TIMING: 1199000 CPU: 27877.3, 0.0234144/step Wall: 27877.3, 0.0234144/step, 31.2256 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1199000 6452.8379 12231.7856 5094.5067 248.4998 -113507.3121 1291.3733 4.4709 0.0000 35128.6595 -53055.1784 307.7755 -88183.8379 -52869.3143 309.5565 -12340.3297 -131.9074 454969.3078 21.0021 18.4527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1199000 WRITING COORDINATES TO DCD FILE AT STEP 1199000 WRITING COORDINATES TO RESTART FILE AT STEP 1199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1199000 FINISHED WRITING RESTART VELOCITIES SMD 1199100 -11.9791 -12.2688 1.09557 0 0 -535.583 PRESSURE: 1199100 -11452.2 314.001 181.415 314.001 -12029.3 -49.4456 172.012 -50.4737 -13641.2 GPRESSURE: 1199100 904.987 262.989 100.727 206.529 448.256 82.7013 253.453 36.6163 -1451.88 PRESSAVG: 1199100 874.275 182.192 131.975 182.192 426.702 -26.2023 124.362 -27.212 -1255.82 GPRESSAVG: 1199100 871.595 169.999 137.692 186.706 433.117 -28.1257 123.722 -22.6248 -1253.55 ENERGY: 1199100 6320.2108 12351.2164 5025.7564 237.3758 -113420.4683 1049.2045 3.0713 0.0000 35381.4430 -53052.1902 309.9902 -88433.6333 -52861.2256 309.1749 -12374.2274 -32.8806 456187.6417 15.0512 17.0537 SMD 1199200 -11.7787 -12.1291 1.02047 0 0 -530.435 PRESSURE: 1199200 -11757.1 634.684 447.334 634.684 -12177.9 -72.9416 437.264 -77.6781 -13651.1 GPRESSURE: 1199200 672.499 285.097 351.528 103.731 30.1409 -170.208 147.835 -99.2692 -1468.73 PRESSAVG: 1199200 903.202 148.913 192.743 148.913 397.728 -17.1259 184.993 -24.8998 -1265.5 GPRESSAVG: 1199200 903.403 149.152 192.475 137.329 385.628 -15.4081 182.416 -44.4945 -1260.69 ENERGY: 1199200 6429.6232 12236.4081 4959.6261 252.0719 -113233.4020 1102.4158 3.7516 0.0000 35140.0487 -53109.4566 307.8753 -88249.5053 -52921.5962 308.6714 -12528.7071 -255.3635 456080.9147 11.8089 9.4486 SMD 1199300 -11.4655 -11.9948 0.830669 0 0 -517.318 PRESSURE: 1199300 -12079.4 351.452 223.59 351.452 -11904.9 120.039 224.429 108.218 -13771.8 GPRESSURE: 1199300 604.802 209.82 -26.6179 154.762 359.357 -189.719 -69.3879 2.61008 -1349.55 PRESSAVG: 1199300 799.367 201.415 151.792 201.415 466.556 46.4818 143.5 40.9919 -1298.21 GPRESSAVG: 1199300 797.045 190.202 144.27 214.28 452.446 49.1818 144.712 51.8284 -1302.04 ENERGY: 1199300 6437.7284 12286.7945 5014.9083 261.9094 -113369.1110 1124.5904 4.8569 0.0000 35229.6763 -53008.6467 308.6605 -88238.3231 -52819.4942 308.6631 -12585.3741 -128.4646 455088.2150 -10.7629 -17.5170 SMD 1199400 -11.4135 -11.9713 0.890114 0 0 -521.517 PRESSURE: 1199400 -10995 287.138 144.166 287.138 -12041.3 -91.716 145.57 -111.115 -13196.9 GPRESSURE: 1199400 1282.31 362.149 9.14175 219.777 362.223 -26.2533 91.0164 -166.868 -808.753 PRESSAVG: 1199400 860.741 290.523 169.522 290.523 344.843 32.1958 172.388 19.1607 -1260.84 GPRESSAVG: 1199400 859.246 300.881 171.734 282.479 354.457 31.6856 185.109 18.9256 -1259.83 ENERGY: 1199400 6500.0485 12430.9028 5034.7537 261.5329 -113620.4711 1313.3217 3.0905 0.0000 35079.9205 -52996.9005 307.3484 -88076.8210 -52814.3492 309.3593 -12077.7078 278.5939 454060.9099 -18.4200 -15.3748 SMD 1199500 -11.5251 -11.8762 0.799751 0 0 -515.308 PRESSURE: 1199500 -11426 299.644 104.015 299.644 -12227.1 -179.508 102.167 -202.361 -13315.2 GPRESSURE: 1199500 455.468 109.248 -22.8588 213.036 171.146 -27.915 102.728 43.3902 -1195.97 PRESSAVG: 1199500 819.3 154.7 134.131 154.7 464.749 -34.899 131.799 -57.137 -1209.16 GPRESSAVG: 1199500 824.978 160.08 143.954 159.469 472.26 -43.5126 121.336 -60.252 -1217.21 ENERGY: 1199500 6422.7209 12226.1586 5019.2139 252.8922 -113526.9307 1253.2317 3.2016 0.0000 35341.6295 -53007.8822 309.6414 -88349.5117 -52823.8703 309.4122 -12322.7235 -189.7862 454961.4435 24.9624 26.6767 SMD 1199600 -11.6896 -11.9589 0.756463 0 0 -512.37 PRESSURE: 1199600 -10916.3 157.448 95.2781 157.448 -10799.1 -176.985 104.314 -193.4 -13254.5 GPRESSURE: 1199600 1150.53 -40.3978 196.349 -196.519 1243.79 -122.641 74.3025 -49.8462 -865.546 PRESSAVG: 1199600 790.037 136.285 85.8919 136.285 633.674 -9.22495 90.9012 -28.9798 -1368.47 GPRESSAVG: 1199600 794.429 130.294 81.4662 125.892 625.024 -6.07884 89.662 -24.4781 -1359.69 ENERGY: 1199600 6306.4306 12263.6185 5045.6994 254.0705 -113433.8755 1352.1779 2.3121 0.0000 35235.6091 -52973.9573 308.7125 -88209.5664 -52784.4286 309.5038 -11656.6182 509.5910 454744.8121 18.4153 19.9218 SMD 1199700 -11.7517 -11.6554 0.688247 0 0 -507.7 PRESSURE: 1199700 -11604.8 44.2075 -43.7312 44.2075 -11772.6 21.592 -39.6858 0.392873 -13440 GPRESSURE: 1199700 538.765 -22.3582 147.865 -85.2475 202.459 89.186 67.6455 48.6981 -1428.71 PRESSAVG: 1199700 722.553 75.9581 60.4328 75.9581 568.944 -76.546 67.558 -96.5271 -1270.87 GPRESSAVG: 1199700 716.805 78.8592 56.6977 79.7928 564.957 -75.7253 81.0035 -95.415 -1276.93 ENERGY: 1199700 6388.1957 12281.9397 4992.3555 251.1349 -113167.4911 1174.5729 4.1403 0.0000 35128.5969 -52946.5552 307.7749 -88075.1521 -52757.0822 308.9469 -12272.4820 -229.1617 456150.1560 6.8772 1.6100 SMD 1199800 -11.795 -11.9474 0.667843 0 0 -506.352 PRESSURE: 1199800 -11855.5 155.195 -96.752 155.195 -11975.7 -318.447 -93.0595 -331.144 -14317.1 GPRESSURE: 1199800 386.853 113.034 -10.935 133.056 201.196 -90.4649 24.1463 -82.928 -1965.24 PRESSAVG: 1199800 765.272 106.553 128.918 106.553 595.582 -77.4586 131.038 -92.7388 -1386.83 GPRESSAVG: 1199800 764.929 102.482 127.169 120.587 598.788 -72.797 123.326 -96.386 -1390.57 ENERGY: 1199800 6440.8257 12249.7308 5085.6222 262.2368 -113116.2955 1007.1904 3.1954 0.0000 35152.6742 -52914.8201 307.9859 -88067.4942 -52724.0315 308.8177 -12716.0912 -459.0631 456532.8681 -8.6596 -8.9512 SMD 1199900 -11.4603 -11.9684 0.66575 0 0 -506.276 PRESSURE: 1199900 -11346.6 36.2074 381.071 36.2074 -10991.5 -87.7158 379.44 -94.3991 -13191.1 GPRESSURE: 1199900 892.9 83.846 69.1836 -168.831 899.966 -361.122 96.9888 -207.527 -805.469 PRESSAVG: 1199900 788.44 28.0551 148.087 28.0551 535.647 -72.5561 149.741 -81.3967 -1291.47 GPRESSAVG: 1199900 791.098 27.9313 149.178 17.5636 537.906 -76.6083 147.045 -88.4601 -1284.19 ENERGY: 1199900 6338.1538 12249.0273 5031.1468 248.7146 -113441.6522 1276.2537 1.3439 0.0000 35364.6504 -52932.3616 309.8431 -88297.0120 -52742.1165 309.3179 -11843.0388 329.1325 455285.5936 10.8740 14.9375 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1200000 -11.7357 -12.2856 0.935372 0 0 -525.079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1200000 WRITING COORDINATES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1200000 -11592.6 237.092 -65.1786 237.092 -11517.7 -229.265 -62.3037 -242.233 -13792.7 GPRESSURE: 1200000 688.232 354.188 -267.039 133.024 538.94 -66.2875 -422.366 -126.068 -1604.15 PRESSAVG: 1200000 609.915 93.4538 76.0688 93.4538 583.621 4.35905 78.3125 -5.51248 -1199.41 GPRESSAVG: 1200000 603.958 91.6093 78.5685 100.547 580.743 8.53377 84.7254 1.34284 -1189.87 TIMING: 1200000 CPU: 27900.6, 0.0233126/step Wall: 27900.6, 0.0233126/step, 31.0834 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200000 6408.2898 12282.8795 5080.1281 241.0481 -113260.4495 989.5975 1.6290 0.0000 35364.4241 -52892.4533 309.8411 -88256.8774 -52704.4608 310.3666 -12300.9709 -125.6608 454978.3084 -1.9597 -1.7221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200000 SMD 1200100 -11.7434 -11.9942 0.886987 0 0 -521.786 PRESSURE: 1200100 -11066.4 -36.8794 449.701 -36.8794 -11187.6 -341.63 441.029 -350.737 -13714.1 GPRESSURE: 1200100 1156.18 87.2434 163.65 133.177 850.669 -190.638 135.11 -14.5298 -1502.99 PRESSAVG: 1200100 688.172 45.794 109.421 45.794 593.874 -45.7253 103.66 -56.3548 -1333.56 GPRESSAVG: 1200100 695.176 57.3565 101.399 45.6163 590.787 -43.3727 97.3417 -51.2399 -1343.49 ENERGY: 1200100 6406.3404 12325.6760 5019.8041 279.0225 -113077.7329 979.8996 2.1559 0.0000 35225.2032 -52839.6311 308.6213 -88064.8343 -52647.4874 309.6491 -11989.3597 167.9518 455483.6821 -17.1702 -19.1760 SMD 1200200 -11.6715 -12.0915 0.944431 0 0 -525.847 PRESSURE: 1200200 -11757.6 56.8122 62.5081 56.8122 -11315.7 -178.398 59.0431 -189.731 -13836.3 GPRESSURE: 1200200 522.188 -10.5546 112.201 89.7552 564.122 -204.289 39.299 -223.709 -1577.68 PRESSAVG: 1200200 791.426 49.5818 33.0177 49.5818 638.637 -147.806 30.3833 -156.676 -1315.62 GPRESSAVG: 1200200 786.899 42.7772 41.1968 41.5782 636.967 -154.082 37.8147 -158.757 -1313.5 ENERGY: 1200200 6465.9691 12335.4509 5071.5709 249.5774 -113341.4732 1075.3624 2.6148 0.0000 35297.1805 -52843.7473 309.2519 -88140.9279 -52659.7450 309.4009 -12303.2036 -163.7903 455591.5739 38.1463 36.7895 LDB: ============= START OF LOAD BALANCING ============== 27949.7 LDB: ============== END OF LOAD BALANCING =============== 27949.7 SMD 1200300 -11.5131 -12.0712 1.13523 0 0 -539.173 PRESSURE: 1200300 -11763.3 39.7716 -229.171 39.7716 -11888.7 212.105 -240.374 191.601 -13423.6 GPRESSURE: 1200300 356.973 225.682 -214.265 36.8353 210.058 177.141 -115.581 30.5265 -1184.84 PRESSAVG: 1200300 743.416 182.17 72.1135 182.17 525.632 -39.166 59.9242 -52.0718 -1286.13 GPRESSAVG: 1200300 738.794 184.459 69.4073 176.298 535.764 -36.5186 55.8977 -62.7658 -1291.85 ENERGY: 1200300 6569.3640 12319.0404 5067.9644 259.9299 -113139.7342 956.4973 3.2239 0.0000 35032.1350 -52931.5793 306.9298 -87963.7142 -52750.5343 310.0729 -12358.5470 -205.9373 455447.2473 -5.6934 -5.7645 LDB: ============= START OF LOAD BALANCING ============== 27952 LDB: TIME 27952 LOAD: AVG 1.5532 MAX 1.60549 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27146 LDB: TIME 27952 LOAD: AVG 1.5532 MAX 1.60549 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27146 LDB: ============== END OF LOAD BALANCING =============== 27952 SMD 1200400 -11.8552 -11.8597 0.630625 0 0 -504.183 PRESSURE: 1200400 -11702.7 -32.1456 39.6318 -32.1456 -11146.9 -249.873 29.2385 -275.64 -13148 GPRESSURE: 1200400 585.271 -32.5572 -74.2028 253.979 601.93 -158.065 96.9654 -133.391 -1019.51 PRESSAVG: 1200400 815.651 92.0706 12.3692 92.0706 475.424 -2.3942 2.24174 -22.4067 -1244.88 GPRESSAVG: 1200400 810.026 91.0448 10.1476 108.364 474.791 -0.806953 -0.794411 -16.9847 -1244.56 ENERGY: 1200400 6388.4251 12355.6966 5033.4953 249.1579 -113128.1532 861.9325 4.1005 0.0000 35211.1070 -53024.2383 308.4978 -88235.3454 -52828.3270 309.5563 -11999.1819 55.8961 454864.2148 15.3995 13.4186 SMD 1200500 -11.6719 -11.7241 0.810877 0 0 -516.776 PRESSURE: 1200500 -10941.3 186.035 -96.7872 186.035 -11302 -157.706 -106.527 -177.343 -13126.8 GPRESSURE: 1200500 1319.42 47.7969 -297.885 120.595 958.063 54.2044 -217.532 38.021 -715.838 PRESSAVG: 1200500 757.024 128.623 104.945 128.623 462.042 -3.57696 94.9383 -26.005 -1329.05 GPRESSAVG: 1200500 772.066 121.514 113.112 124.419 454.296 2.8063 91.6598 -31.0325 -1329.74 ENERGY: 1200500 6461.5868 12275.0515 5079.8723 257.3450 -113741.2209 1352.2918 3.1850 0.0000 35255.5886 -53056.3000 308.8875 -88311.8886 -52866.7840 309.1372 -11790.0108 520.5470 454032.9933 -36.6631 -34.4582 SMD 1200600 -11.568 -12.0307 1.30387 0 0 -551.099 PRESSURE: 1200600 -11614.9 13.9759 411.287 13.9759 -11997.3 -97.3849 402.512 -113.409 -13737.2 GPRESSURE: 1200600 561.55 41.0987 333.116 42.1308 110.432 164.434 63.4349 -79.4415 -1535.69 PRESSAVG: 1200600 836.529 102.533 122.851 102.533 447.878 119.604 115.349 99.372 -1311.19 GPRESSAVG: 1200600 837.295 99.6262 114.491 96.7317 451.061 109.959 119.339 109.938 -1312.75 ENERGY: 1200600 6449.1460 12260.5584 5017.1867 249.7047 -113301.0287 1096.1205 2.8813 0.0000 35175.3663 -53050.0647 308.1847 -88225.4310 -52857.4594 309.0624 -12449.8065 -287.9022 455489.7338 -8.9273 -8.1311 SMD 1200700 -11.5205 -12.0478 1.12743 0 0 -538.909 PRESSURE: 1200700 -11410.9 132.971 -78.759 132.971 -11859.8 39.7104 -89.5204 16.567 -13795.3 GPRESSURE: 1200700 613.018 69.0657 -88.6381 273.072 155.63 62.5733 -12.9428 127.32 -1687.45 PRESSAVG: 1200700 703.97 77.6855 126.455 77.6855 536.2 7.14893 116.859 -14.4462 -1159.72 GPRESSAVG: 1200700 700.337 82.7373 129.281 71.7143 546.483 4.13692 122 -18.5016 -1167.59 ENERGY: 1200700 6366.2514 12201.4489 5033.2385 245.9685 -113369.8208 1140.1364 2.9245 0.0000 35335.9496 -53043.9029 309.5916 -88379.8525 -52854.8037 310.2922 -12355.3294 -306.2681 455297.0095 26.8163 26.4105 SMD 1200800 -11.472 -11.931 1.26656 0 0 -548.645 PRESSURE: 1200800 -11294.5 223.77 243.464 223.77 -11731.5 -169.81 230.092 -186.332 -12918.9 GPRESSURE: 1200800 895.405 240.3 139.91 198.705 162.766 -29.7622 126.706 45.5036 -935.464 PRESSAVG: 1200800 844 142.555 135.197 142.555 428.345 -20.322 124.893 -36.4057 -1331.21 GPRESSAVG: 1200800 837.133 135.695 127.763 150.216 423.782 -25.622 109.861 -30.8851 -1317.18 ENERGY: 1200800 6322.0795 12220.1826 5044.7847 251.3355 -113244.5680 1206.0150 3.3769 0.0000 35143.6027 -53053.1912 307.9064 -88196.7938 -52867.7442 309.2202 -11981.6543 40.9023 454591.3419 -19.6202 -18.7558 SMD 1200900 -11.669 -11.7426 1.03604 0 0 -532.698 PRESSURE: 1200900 -11425.4 87.7966 337.115 87.7966 -11771.9 -19.7289 326.756 -36.1354 -12592.3 GPRESSURE: 1200900 866.757 95.0473 120.941 145.489 548.662 6.82605 74.134 76.585 -648.343 PRESSAVG: 1200900 744.816 72.2472 156.605 72.2472 395.952 -74.4053 147.985 -95.7075 -1189.6 GPRESSAVG: 1200900 754.478 77.2566 153.587 75.1058 396.53 -70.1599 155.011 -93.1582 -1192.23 ENERGY: 1200900 6450.1909 12192.7028 5018.1088 258.0038 -113394.5528 1364.1053 2.5420 0.0000 35061.7259 -53047.1734 307.1890 -88108.8993 -52862.9307 308.5848 -11929.8515 255.6922 454416.1453 -16.2773 -13.7396 SMD 1201000 -12.0234 -11.6096 0.968474 0 0 -528.073 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1201000 -11478.4 389.518 304.874 389.518 -11844.1 138.282 300.616 133.107 -13433.7 GPRESSURE: 1201000 553.85 100.222 253.511 204.704 388.841 -39.2055 139.431 -42.2024 -1607.34 PRESSAVG: 1201000 714.953 164.404 196.037 164.404 571.81 32.7596 189.432 19.1646 -1204.59 GPRESSAVG: 1201000 711.981 163.813 201.871 157.048 572.09 43.7317 191.66 9.58673 -1215.09 TIMING: 1201000 CPU: 27923.9, 0.0232662/step Wall: 27923.9, 0.0232662/step, 31.0152 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1201000 6435.5818 12375.7302 5019.6793 255.7957 -112998.9224 934.8849 1.7980 0.0000 34905.8900 -53069.5624 305.8237 -87975.4524 -52892.6519 308.7485 -12252.0823 -221.5503 455736.4967 27.3910 22.9945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1201000 WRITING COORDINATES TO DCD FILE AT STEP 1201000 WRITING COORDINATES TO RESTART FILE AT STEP 1201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1201000 FINISHED WRITING RESTART VELOCITIES SMD 1201100 -11.5124 -12.2048 0.960137 0 0 -527.564 PRESSURE: 1201100 -11086.2 155.493 -141.85 155.493 -11110 618.073 -142.218 606.96 -13016.8 GPRESSURE: 1201100 1376.79 251.105 -103.894 127.682 1118.31 285.525 -29.362 347.092 -753.196 PRESSAVG: 1201100 758.137 37.6404 47.4943 37.6404 547.972 -39.6927 43.2738 -40.7447 -1333.38 GPRESSAVG: 1201100 759.97 30.8105 50.1306 41.5321 548.124 -54.8812 50.5571 -42.3783 -1320.19 ENERGY: 1201100 6239.2953 12253.6494 4977.4691 246.1137 -113668.3372 1492.9836 2.6360 0.0000 35400.0065 -53056.1836 310.1528 -88456.1901 -52867.3270 309.1710 -11737.6575 580.6344 454269.6892 -9.0915 -4.0323 SMD 1201200 -11.7734 -11.9856 1.23899 0 0 -547.007 PRESSURE: 1201200 -11478.1 -103.914 258.256 -103.914 -11834.4 352.385 258.099 358.42 -13392.9 GPRESSURE: 1201200 991.771 25.3807 424.314 146.699 516.713 242.153 77.288 285.709 -1155.84 PRESSAVG: 1201200 786.764 72.3279 51.2605 72.3279 388.147 116.996 50.8637 115.952 -1155.47 GPRESSAVG: 1201200 779.948 83.7968 45.8991 73.6668 387.941 114.291 48.163 121.21 -1152.39 ENERGY: 1201200 6393.2362 12209.2882 5005.7542 235.6423 -113248.4185 1233.0211 1.0381 0.0000 35122.8485 -53047.5898 307.7246 -88170.4383 -52860.5358 308.9108 -12235.1252 117.5486 454340.8582 6.4793 5.1647 SMD 1201300 -11.7353 -12.2872 0.900957 0 0 -523.591 PRESSURE: 1201300 -11885.2 -106.152 -20.733 -106.152 -12566.4 -150.943 -24.1724 -138.668 -13938.7 GPRESSURE: 1201300 415.639 15.7003 172.497 -61.8886 19.0912 -6.50045 107.318 -121.76 -1674.4 PRESSAVG: 1201300 777.585 74.6533 95.2539 74.6533 462.29 47.3557 91.5371 56.4926 -1234.81 GPRESSAVG: 1201300 782.538 67.9931 106.68 78.0309 458.357 71.015 74.5236 46.8741 -1237.3 ENERGY: 1201300 6381.7397 12132.5260 4960.5052 234.5599 -113197.8859 978.8918 2.1498 0.0000 35419.3087 -53088.2048 310.3220 -88507.5134 -52894.8607 309.4516 -12796.7533 -413.2232 455099.2451 1.6900 1.1992 SMD 1201400 -11.6319 -12.1386 1.37965 0 0 -556.919 PRESSURE: 1201400 -10731.5 39.6762 -52.9807 39.6762 -11430.9 99.2504 -56.2886 107.755 -12704.5 GPRESSURE: 1201400 1549.03 -33.5082 67.1454 102.948 907.59 92.4127 -0.313292 168.591 -461.859 PRESSAVG: 1201400 897.028 43.3912 54.325 43.3912 387.637 35.9183 52.326 46.7877 -1237.24 GPRESSAVG: 1201400 891.258 45.9374 39.8789 36.407 392.132 28.1023 67.5485 64.5344 -1231.01 ENERGY: 1201400 6256.4979 12240.3357 4989.3287 255.1954 -113540.6549 1347.5101 1.2562 0.0000 35308.6343 -53141.8966 309.3523 -88450.5309 -52953.5073 309.2775 -11622.3013 664.9202 453200.8111 15.8087 17.4595 SMD 1201500 -11.5465 -11.9214 1.01999 0 0 -532 PRESSURE: 1201500 -11519.8 -193.378 -83.9481 -193.378 -11929.2 108.667 -85.7488 116.701 -14014.3 GPRESSURE: 1201500 316.498 -145.462 -145.407 -159.041 127.144 235.964 -118.952 261.866 -2065.7 PRESSAVG: 1201500 855.038 -1.51261 164.287 -1.51261 471.517 1.63789 165.272 8.00587 -1400.76 GPRESSAVG: 1201500 853.769 -10.2504 160.642 8.79468 469.596 8.06963 155.841 3.66596 -1410.24 ENERGY: 1201500 6505.6890 12236.1251 5057.3144 251.1548 -112992.6108 906.7916 1.0548 0.0000 34930.4010 -53104.0800 306.0384 -88034.4811 -52925.3929 309.4733 -12487.7580 -540.6874 455891.7489 -24.7339 -28.9594 SMD 1201600 -11.1998 -11.8778 1.41602 0 0 -559.585 PRESSURE: 1201600 -10985.9 -298 179.878 -298 -11867.8 -173.32 178.951 -172.039 -13608.4 GPRESSURE: 1201600 843.745 -59.7205 191.123 -49.5902 462.273 -161.539 78.1818 -67.7523 -1481.03 PRESSAVG: 1201600 872.389 -31.6948 142.431 -31.6948 469.123 -21.6468 134.803 -15.1259 -1277.17 GPRESSAVG: 1201600 874.339 -17.5375 151.208 -30.6257 464.222 -32.8206 128.495 -19.2395 -1277.8 ENERGY: 1201600 6435.7684 12305.3159 4998.2592 255.0400 -113344.2792 1153.5880 0.6687 0.0000 35043.4520 -53152.1871 307.0289 -88195.6390 -52969.4664 309.0362 -12154.0644 -58.3378 455515.5459 21.4474 20.2523 SMD 1201700 -11.4916 -12.1151 1.37957 0 0 -557.122 PRESSURE: 1201700 -10730.9 -197.423 227.372 -197.423 -11197.1 160.835 231.93 168.964 -13036.2 GPRESSURE: 1201700 1198.25 15.176 31.2806 -93.9339 939.482 39.1504 137.567 131.244 -774.999 PRESSAVG: 1201700 876.577 -15.0632 152.528 -15.0632 434.428 -58.7212 155.321 -53.6655 -1330.53 GPRESSAVG: 1201700 876.183 -14.8999 154.702 -19.5691 439.978 -63.1419 158.913 -53.6129 -1335.03 ENERGY: 1201700 6389.4122 12218.2333 5014.7785 235.8390 -113687.5193 1468.9521 0.3736 0.0000 35233.1559 -53126.7746 308.6910 -88359.9305 -52946.4846 308.7256 -11654.7251 454.2437 455349.3450 -6.5078 -6.2913 SMD 1201800 -11.6519 -12.2434 0.981917 0 0 -529.563 PRESSURE: 1201800 -11036.3 -152.536 225.345 -152.536 -11787.2 -171.587 232.447 -159.432 -13143.4 GPRESSURE: 1201800 879.674 -62.1542 175.756 -24.7475 393.427 -43.8835 8.99604 -27.0959 -1135.13 PRESSAVG: 1201800 666.686 -4.46916 42.9072 -4.46916 436.406 109.127 48.9718 117.174 -1191.96 GPRESSAVG: 1201800 673.055 -7.40768 41.2507 -5.59029 432.354 114.542 59.3996 117.91 -1184.11 ENERGY: 1201800 6397.6190 12190.1464 5058.9857 268.3241 -113704.3019 1407.7018 0.7356 0.0000 35201.2054 -53179.5840 308.4111 -88380.7894 -52989.1197 309.0943 -11988.9663 45.9888 455327.1916 -29.6219 -26.2339 SMD 1201900 -11.7129 -11.9092 0.870849 0 0 -521.916 PRESSURE: 1201900 -10651.2 -499.444 652.32 -499.444 -12027.8 3.79082 657.858 20.5737 -13251.2 GPRESSURE: 1201900 1317.67 -126.479 255.762 -219.737 494.283 -69.2692 363.752 85.5236 -980.232 PRESSAVG: 1201900 918.085 -9.39525 224.447 -9.39525 433.477 126.131 228.916 142.767 -1294.19 GPRESSAVG: 1201900 919.346 -10.2626 233.107 -5.09512 442.415 116.875 221.09 135.465 -1299.8 ENERGY: 1201900 6361.7246 12120.2732 5012.4870 246.7734 -113511.5942 1426.7716 1.7975 0.0000 35238.2705 -53103.4964 308.7358 -88341.7669 -52911.1680 308.8396 -11976.7320 277.2392 455511.6242 19.1227 20.6533 SMD 1202000 -11.6872 -11.9208 0.792003 0 0 -516.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1202000 -11947.1 203.39 336.869 203.39 -12394.7 37.582 347.425 59.4414 -13449.5 GPRESSURE: 1202000 169.248 90.0093 458.547 109.389 -130.962 -136.815 113.277 -67.161 -1617.93 PRESSAVG: 1202000 811.87 -56.7874 160.664 -56.7874 414.669 151.93 169.271 169.935 -1211.23 GPRESSAVG: 1202000 803.524 -49.5415 149.501 -63.0728 417.624 158.06 168.66 177.418 -1210.02 TIMING: 1202000 CPU: 27947.1, 0.0232431/step Wall: 27947.1, 0.0232431/step, 30.9779 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1202000 6478.4691 12201.8244 5085.4474 244.2824 -113299.0821 950.2976 1.5731 0.0000 35272.3943 -53064.7938 309.0348 -88337.1881 -52871.8749 309.2949 -12597.1026 -526.5466 456686.9768 5.1032 3.7091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1202000 WRITING COORDINATES TO DCD FILE AT STEP 1202000 WRITING COORDINATES TO RESTART FILE AT STEP 1202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1202000 FINISHED WRITING RESTART VELOCITIES SMD 1202100 -11.4365 -12.0741 1.07274 0 0 -536.082 PRESSURE: 1202100 -11045.1 -406.472 202.677 -406.472 -11555.1 221.473 209.813 232.433 -12637.2 GPRESSURE: 1202100 1060.39 -94.2134 155.403 -140.194 657.881 142.07 85.6115 238.152 -699.917 PRESSAVG: 1202100 770.092 -3.99613 137.713 -3.99613 428.692 102.751 145.38 122.97 -1183.39 GPRESSAVG: 1202100 774.991 -10.1195 146.457 -4.92409 423.739 105.444 151.7 130.279 -1186.11 ENERGY: 1202100 6451.4588 12157.3671 5035.9084 262.5986 -113476.8496 1213.3476 1.3896 0.0000 35225.7241 -53129.0553 308.6259 -88354.7794 -52944.0378 308.3978 -11745.8062 339.4518 455513.3642 5.1310 4.2058 SMD 1202200 -11.7895 -11.8312 1.03364 0 0 -533.435 PRESSURE: 1202200 -11036.3 -191.412 144.208 -191.412 -11516.5 158.725 150.068 175.799 -12999.6 GPRESSURE: 1202200 1110.72 20.4472 144.639 -141.093 747.786 258.703 210.948 234.672 -781.603 PRESSAVG: 1202200 739.003 8.05365 136.948 8.05365 491.567 181.796 144.445 197.249 -1219.25 GPRESSAVG: 1202200 734.716 4.04081 132.845 14.9517 487.081 176.559 136.374 191.685 -1207.16 ENERGY: 1202200 6297.4977 12167.4922 5006.5906 256.7289 -113420.1765 1214.1655 1.1581 0.0000 35289.3153 -53187.2283 309.1830 -88476.5436 -53005.7362 308.6340 -11850.7800 358.9659 455694.3541 3.7739 4.8798 SMD 1202300 -12.0362 -11.6118 0.936132 0 0 -526.729 PRESSURE: 1202300 -11152.6 224.37 38.0865 224.37 -11506.7 -116.115 33.6369 -96.6189 -12763.5 GPRESSURE: 1202300 1057.28 2.27588 71.3776 135.259 468.55 -9.26225 -206.38 -22.1853 -813.626 PRESSAVG: 1202300 738.236 96.8102 32.91 96.8102 306.129 78.7886 37.1205 95.1884 -1159 GPRESSAVG: 1202300 736.858 91.9395 30.7424 96.0828 307.16 81.1591 39.3316 95.8208 -1168.67 ENERGY: 1202300 6392.3015 12327.1542 5008.5398 239.6318 -113460.0083 1355.1492 1.4876 0.0000 34998.1620 -53137.5823 306.6321 -88135.7443 -52957.1205 308.7539 -11807.5934 237.4017 455667.4666 -38.2099 -41.5495 SMD 1202400 -11.8903 -11.8314 0.787851 0 0 -516.497 PRESSURE: 1202400 -10996.6 164.059 451.912 164.059 -11486 239.895 452.59 254.995 -12862.4 GPRESSURE: 1202400 1124.2 95.0342 248.099 -13.3137 658.432 186.7 491.383 333.024 -1085.71 PRESSAVG: 1202400 810.153 81.9995 88.636 81.9995 452.877 -3.52112 86.9179 13.3977 -1113.27 GPRESSAVG: 1202400 807.089 85.0562 93.4853 81.7959 448.951 -7.65912 80.0461 15.1555 -1105.07 ENERGY: 1202400 6398.3066 12229.9462 5023.0024 248.0392 -113491.5800 1248.1776 1.5519 0.0000 35197.8687 -53144.6876 308.3818 -88342.5563 -52959.6359 308.5002 -11781.6820 232.3070 455498.3654 49.9215 50.3227 SMD 1202500 -11.4628 -11.9111 1.10814 0 0 -538.819 PRESSURE: 1202500 -11491.8 -7.80358 93.4406 -7.80358 -12276.4 111.168 93.224 124.818 -13544.8 GPRESSURE: 1202500 610.698 -117.716 68.4376 -38.1801 129.379 97.6102 193.258 -49.4804 -1453.34 PRESSAVG: 1202500 696.59 14.6335 97.329 14.6335 418.319 147.184 98.9448 160.035 -1162.62 GPRESSAVG: 1202500 709.406 15.9177 96.4598 8.47936 424.237 160.149 116.627 140.7 -1172.77 ENERGY: 1202500 6455.2672 12216.0608 5021.0273 242.2906 -113314.8291 1127.7346 0.7503 0.0000 35023.7359 -53227.9625 306.8562 -88251.6984 -53047.6834 308.6856 -12437.6366 -237.7542 455273.2363 -15.9040 -13.0422 SMD 1202600 -11.6885 -11.8986 0.998012 0 0 -531.237 PRESSURE: 1202600 -11413.6 59.1621 198.417 59.1621 -11089.6 341.785 200.511 352.841 -13326.5 GPRESSURE: 1202600 1241.96 -50.1462 371.153 158.824 834.28 236.501 170.161 177.508 -853.891 PRESSAVG: 1202600 752.673 36.531 134.892 36.531 441.627 94.691 139.907 105.88 -1253.23 GPRESSAVG: 1202600 747.372 50.969 130.477 40.8356 444.261 89.7546 137.306 116.219 -1246.41 ENERGY: 1202600 6424.8835 12114.6139 5082.5113 268.6856 -113490.5770 1272.2909 0.5870 0.0000 35092.2385 -53234.7663 307.4564 -88327.0048 -53047.8439 308.2592 -11943.2083 407.4499 454421.2749 -19.6425 -18.2579 SMD 1202700 -11.5981 -11.7546 0.910887 0 0 -525.253 PRESSURE: 1202700 -12060.2 154.677 404.997 154.677 -12195.4 240.975 403.005 253.771 -13435.5 GPRESSURE: 1202700 525.903 242.425 303.51 143.124 -27.3027 133.222 178.96 79.5319 -1261.37 PRESSAVG: 1202700 740.896 104.219 140.307 104.219 493.769 158.698 138.327 171.39 -1236.23 GPRESSAVG: 1202700 744.989 95.8512 136.566 102.842 486.781 159.272 132.358 176.803 -1238.43 ENERGY: 1202700 6475.9259 12258.8088 4997.7585 261.3246 -113315.4934 1070.4629 0.6600 0.0000 34980.3256 -53270.2272 306.4759 -88250.5528 -53091.3232 307.8553 -12563.7010 -254.2554 455391.2122 -0.5230 -2.2187 SMD 1202800 -11.6076 -11.7384 1.30019 0 0 -552.371 PRESSURE: 1202800 -12096.3 -121.28 308.898 -121.28 -12203.5 308.563 311.959 320.391 -13417.5 GPRESSURE: 1202800 399.826 -54.1994 179.53 164.177 308.817 302.47 109.085 408.654 -1422.72 PRESSAVG: 1202800 756.232 33.182 207.695 33.182 385.891 199.478 211.952 212.471 -1182.04 GPRESSAVG: 1202800 749.336 34.9982 203.018 29.9076 378.942 201.128 214.444 210.418 -1185.98 ENERGY: 1202800 6378.1520 12115.2464 5039.5074 260.1234 -113142.5460 866.0050 0.8699 0.0000 35167.6700 -53314.9718 308.1173 -88482.6417 -53132.5791 307.7456 -12572.4355 -238.0248 455246.4205 -13.3042 -19.2324 SMD 1202900 -11.6614 -11.9128 1.19535 0 0 -545.157 PRESSURE: 1202900 -11438.3 64.2635 14.6046 64.2635 -11026.6 291.352 12.3929 301.352 -13164.5 GPRESSURE: 1202900 932.221 62.4411 -18.1569 88.587 808.676 297.552 -96.303 211.088 -1257.92 PRESSAVG: 1202900 806.498 15.7209 71.0253 15.7209 511.463 154.333 70.728 165.172 -1136.5 GPRESSAVG: 1202900 802.778 4.58129 74.3713 24.4349 520.624 158.006 76.4526 160.086 -1138.96 ENERGY: 1202900 6239.3815 12331.7245 5049.4025 237.3669 -113532.6603 1279.4536 0.7379 0.0000 35092.0076 -53302.5858 307.4543 -88394.5934 -53116.4087 307.5877 -11876.4583 160.9930 454379.5472 60.4883 61.4815 SMD 1203000 -11.8053 -12.1532 1.44255 0 0 -562.401 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1203000 -11310.3 -125.11 -1.60613 -125.11 -11642.2 128.421 -0.982067 138.593 -12842.7 GPRESSURE: 1203000 709.536 10.9299 -144.98 -83.8052 188.035 72.8981 56.7313 39.5212 -1007.52 PRESSAVG: 1203000 736.488 119.816 49.1714 119.816 399.654 72.5169 43.6414 84.9041 -1203.55 GPRESSAVG: 1203000 742.453 125.377 70.058 116.467 399.52 69.5362 28.8915 96.0606 -1201.99 TIMING: 1203000 CPU: 27970.6, 0.0234768/step Wall: 27970.6, 0.0234768/step, 31.2828 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1203000 6302.4076 12260.0568 5031.9907 256.7033 -113159.8986 1095.0334 1.4784 0.0000 34967.7356 -53244.4928 306.3656 -88212.2284 -53053.1705 307.3635 -11931.7418 -36.6492 455221.7874 -22.4684 -20.0066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1203000 WRITING COORDINATES TO DCD FILE AT STEP 1203000 WRITING COORDINATES TO RESTART FILE AT STEP 1203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1203000 FINISHED WRITING RESTART VELOCITIES SMD 1203100 -11.8508 -11.9905 1.26007 0 0 -549.792 PRESSURE: 1203100 -11628.5 -128.28 144.24 -128.28 -11739.5 185.004 140.82 191.393 -12951 GPRESSURE: 1203100 736.553 -108.975 236.055 3.51388 611.635 167.996 234.033 27.1853 -750.393 PRESSAVG: 1203100 789.811 23.0204 122.396 23.0204 435.828 124.201 121.935 129.757 -1185.6 GPRESSAVG: 1203100 795.389 25.2086 112.841 26.6108 440.1 119.53 137.766 129.545 -1183.98 ENERGY: 1203100 6401.8691 12150.6999 5020.1963 261.8892 -113271.3347 991.8129 1.5872 0.0000 35150.8256 -53292.4545 307.9697 -88443.2801 -53110.9924 308.0811 -12106.3554 199.2649 455507.8699 13.3469 17.1679 SMD 1203200 -11.7162 -11.968 1.27955 0 0 -551.215 PRESSURE: 1203200 -12168.1 -226.648 -44.3989 -226.648 -11848.7 -4.37292 -49.6721 3.90247 -13424.2 GPRESSURE: 1203200 320.003 19.2417 28.5203 -64.6056 497.476 -36.3865 -33.8666 -79.5314 -1484.77 PRESSAVG: 1203200 605.026 19.6059 -6.11358 19.6059 513.968 114.461 -10.9564 123.396 -1164.33 GPRESSAVG: 1203200 604.804 21.4948 -10.2029 22.3819 514.381 107.296 -15.5531 114.489 -1163.28 ENERGY: 1203200 6402.7588 12305.6468 4999.2065 244.0349 -113637.7521 1160.6398 1.4313 0.0000 35225.2807 -53298.7531 308.6220 -88524.0339 -53114.2058 308.4837 -12480.3184 -222.4312 454727.1906 -15.1118 -14.6998 SMD 1203300 -11.4664 -11.7838 1.32149 0 0 -554.198 PRESSURE: 1203300 -12032.5 5.42455 260.251 5.42455 -12247.7 50.9772 254.838 62.3639 -13112.5 GPRESSURE: 1203300 681.831 -59.307 318.047 -37.5285 135.006 210.816 157.187 17.334 -1044.76 PRESSAVG: 1203300 658.483 98.4411 75.314 98.4411 450.628 8.68144 68.7485 17.5264 -1067.02 GPRESSAVG: 1203300 653.925 93.9109 67.7183 84.152 444.713 10.7161 75.0831 26.8841 -1062.23 ENERGY: 1203300 6426.0284 12258.2336 5025.8165 228.2560 -113461.5935 1014.2321 1.4712 0.0000 35299.6412 -53207.9145 309.2735 -88507.5557 -53018.8708 308.9231 -12464.2542 -75.9758 454881.1773 14.0319 12.1376 SMD 1203400 -11.6501 -11.7997 1.50398 0 0 -566.947 PRESSURE: 1203400 -11861.4 -41.6706 377.157 -41.6706 -11943.5 125.62 366.444 146.055 -13350.4 GPRESSURE: 1203400 669.984 133.593 199.053 230.801 399.139 -130.283 346.374 -148.55 -1037.13 PRESSAVG: 1203400 622.199 123.846 134.038 123.846 482.272 115.707 125.226 132.177 -1075.74 GPRESSAVG: 1203400 622.944 133.713 146.192 128.587 483.419 126.276 113.752 127.709 -1070.85 ENERGY: 1203400 6447.2755 12204.9700 5032.7870 243.9776 -113450.1043 1190.2513 2.3283 0.0000 35135.9964 -53192.5181 307.8397 -88328.5145 -53014.2806 309.1136 -12385.0984 10.6663 455205.2095 9.5779 11.8374 SMD 1203500 -11.5698 -11.8095 1.48401 0 0 -565.629 PRESSURE: 1203500 -11331.5 413.855 54.0323 413.855 -11060.9 1.05718 44.6055 17.1626 -12973 GPRESSURE: 1203500 1057.54 382.46 63.3653 377.477 935.698 -39.5339 65.8979 -86.3131 -942.703 PRESSAVG: 1203500 588.231 203.467 13.3499 203.467 628.909 66.0728 1.86745 81.0551 -1158.58 GPRESSAVG: 1203500 593.571 204.979 10.0709 198.738 618.362 62.5916 3.91305 81.4855 -1166.47 ENERGY: 1203500 6287.7731 12277.3835 4989.5679 256.7113 -113603.8717 1368.0449 1.2658 0.0000 35100.7546 -53322.3706 307.5310 -88423.1252 -53131.4526 308.9177 -11788.4599 350.1786 455616.5060 19.5194 15.1552 SMD 1203600 -11.3568 -11.6531 1.43067 0 0 -561.993 PRESSURE: 1203600 -11548.2 222.985 59.3471 222.985 -11522.4 303.033 57.8278 316.04 -12971.6 GPRESSURE: 1203600 1055.59 237.493 -89.0575 -67.5261 750.401 188.068 -68.6324 239.297 -767.699 PRESSAVG: 1203600 622.877 197.853 35.3041 197.853 545.949 144.427 28.3838 159.001 -1162.62 GPRESSAVG: 1203600 613.981 180.027 37.8238 211.731 553.249 150.144 27.961 155.08 -1165.98 ENERGY: 1203600 6321.5112 12238.3414 5034.1033 238.3124 -113564.0846 1251.1075 1.9272 0.0000 35085.2621 -53393.5195 307.3952 -88478.7816 -53203.9561 308.1051 -12014.0781 346.0968 454687.9548 2.0680 0.4167 SMD 1203700 -11.7899 -11.6452 0.848423 0 0 -521.608 PRESSURE: 1203700 -12315.4 62.0859 185.808 62.0859 -12353.4 68.1002 184.229 82.3575 -14006.2 GPRESSURE: 1203700 -27.2921 153.365 234.945 113.351 -313.429 60.2115 -52.722 111.935 -1906.96 PRESSAVG: 1203700 539.181 201.914 -89.9901 201.914 597.986 89.1473 -91.1931 103.632 -1067.29 GPRESSAVG: 1203700 539.05 209.378 -84.1209 194.748 596.943 85.7317 -81.5353 108.218 -1067.45 ENERGY: 1203700 6448.9522 12287.6616 5011.6937 245.2079 -113254.5506 1073.9159 0.9705 0.0000 34981.9504 -53204.1984 306.4901 -88186.1488 -53017.1184 308.1405 -12891.7071 -749.2265 457545.0510 23.2928 22.8461 SMD 1203800 -12.0667 -11.8381 1.05807 0 0 -536.244 PRESSURE: 1203800 -11989.6 -80.0201 59.2534 -80.0201 -11685.3 155.561 62.7921 157.622 -13171 GPRESSURE: 1203800 283.651 26.3889 20.75 -105.792 528.103 147.703 1.17838 211.669 -897.704 PRESSAVG: 1203800 521.432 -2.23134 -80.0492 -2.23134 691.079 163.787 -79.0246 171.161 -1139.06 GPRESSAVG: 1203800 525.274 0.379236 -90.1008 -1.40437 685.067 169.884 -91.9391 165.337 -1144.28 ENERGY: 1203800 6436.3982 12296.3010 4972.2618 234.0883 -113271.0439 1174.6754 1.4931 0.0000 35093.6841 -53062.1419 307.4690 -88155.8260 -52881.5822 308.0886 -12281.9681 -28.6501 457203.7460 24.4831 22.0205 SMD 1203900 -11.7371 -12.0231 1.22076 0 0 -547.617 PRESSURE: 1203900 -11431.6 154.235 -140.825 154.235 -11742.4 -27.2333 -145.519 -33.548 -13218.9 GPRESSURE: 1203900 1106.3 238.813 -75.1003 250.197 603.246 44.41 -1.56224 17.4735 -788.675 PRESSAVG: 1203900 707.273 82.2897 -88.757 82.2897 479.263 90.2981 -86.8343 86.6824 -1227.58 GPRESSAVG: 1203900 711.222 84.3902 -85.0923 78.4826 487.559 84.5758 -78.7371 93.5871 -1225.7 ENERGY: 1203900 6448.5884 12238.7902 5020.7776 245.8074 -113796.8091 1580.6917 2.2225 0.0000 35182.0088 -53077.9225 308.2429 -88259.9313 -52890.4503 309.6415 -12130.9643 306.9571 455063.3160 -13.6818 -8.9723 SMD 1204000 -12.1278 -11.6565 1.26178 0 0 -550.536 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1204000 -11465.9 170.434 -110.999 170.434 -11038.6 -41.0656 -109.684 -49.8014 -12983.5 GPRESSURE: 1204000 925.664 257.961 -80.2752 302.682 1030.61 -29.193 -63.3556 161.199 -825.299 PRESSAVG: 1204000 617.202 108.258 12.0317 108.258 532.553 190.021 13.0648 183.271 -1153.5 GPRESSAVG: 1204000 611.586 101.764 4.23141 112.205 530.816 188.997 20.2591 176.653 -1153.05 TIMING: 1204000 CPU: 27993.9, 0.0233072/step Wall: 27993.9, 0.0233072/step, 31.0504 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1204000 6370.6070 12271.0049 4991.3779 235.9066 -113751.1583 1341.6863 1.3543 0.0000 35418.8207 -53120.4006 310.3177 -88539.2212 -52934.8342 309.4118 -11829.3066 376.9924 454587.3170 -1.2471 -3.5489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1204000 WRITING COORDINATES TO DCD FILE AT STEP 1204000 WRITING COORDINATES TO RESTART FILE AT STEP 1204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1204000 FINISHED WRITING RESTART VELOCITIES SMD 1204100 -11.6351 -11.7959 1.6214 0 0 -575.592 PRESSURE: 1204100 -12054.7 196.444 140.931 196.444 -11819.4 95.607 142.96 93.3278 -13595.6 GPRESSURE: 1204100 302.634 161.018 56.6981 119.985 267.041 -73.306 35.1633 159.09 -1486.18 PRESSAVG: 1204100 783.297 158.259 5.47389 158.259 457.963 65.6941 6.9466 61.6373 -1203.22 GPRESSAVG: 1204100 781.124 153.74 13.3962 156.72 457.448 67.9851 -6.61372 56.4981 -1204.63 ENERGY: 1204100 6426.4854 12211.2255 5047.2209 257.3453 -113423.2491 1087.8333 0.6794 0.0000 35249.6103 -53142.8490 308.8352 -88392.4594 -52957.6529 309.0432 -12489.9204 -305.5032 455930.0509 12.6790 11.3144 SMD 1204200 -11.9774 -11.7846 1.82702 0 0 -589.947 PRESSURE: 1204200 -11293.2 494.509 316.531 494.509 -11588.6 -133.949 316.473 -127.433 -13321.5 GPRESSURE: 1204200 859.36 150.334 167.278 266.298 556.383 12.173 317.554 -114.659 -1198.11 PRESSAVG: 1204200 720.683 150.614 12.0906 150.614 493.487 39.7986 15.0122 42.9529 -1258.48 GPRESSAVG: 1204200 723.214 156.631 8.3529 158.809 495.469 33.1328 18.2709 52.8809 -1254.18 ENERGY: 1204200 6433.7665 12227.0445 5046.3188 255.5326 -113274.7890 1068.3910 1.7337 0.0000 35177.7139 -53064.2881 308.2053 -88242.0020 -52881.2226 309.3203 -12067.8054 72.5447 455106.3394 -14.7711 -11.8322 LDB: ============= START OF LOAD BALANCING ============== 28043 LDB: ============== END OF LOAD BALANCING =============== 28043 SMD 1204300 -12.4228 -11.7921 1.72468 0 0 -582.906 PRESSURE: 1204300 -10937.5 -202.634 312.496 -202.634 -12058.4 216.275 313.465 218.461 -13188.9 GPRESSURE: 1204300 1076.68 -144.116 169.21 -202.186 563.655 187.864 274.326 63.4601 -1083.38 PRESSAVG: 1204300 843.641 74.6205 129.434 74.6205 377.323 -25.9073 132.353 -19.5623 -1183.26 GPRESSAVG: 1204300 841.379 71.0072 121.088 59.7424 384.348 -35.7219 133.35 -22.0013 -1190.3 ENERGY: 1204300 6480.1334 12105.6180 5066.8563 234.8187 -113393.0816 1241.2636 1.5778 0.0000 35218.3460 -53044.4678 308.5612 -88262.8138 -52864.9213 309.3115 -12061.6122 185.6517 455045.7939 12.5677 11.8080 LDB: ============= START OF LOAD BALANCING ============== 28045.3 LDB: TIME 28045.3 LOAD: AVG 1.53641 MAX 1.59677 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2557 LDB: TIME 28045.3 LOAD: AVG 1.53641 MAX 1.59677 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2557 LDB: ============== END OF LOAD BALANCING =============== 28045.3 SMD 1204400 -12.2044 -11.5838 1.62735 0 0 -576.214 PRESSURE: 1204400 -11798.4 266.181 704.211 266.181 -12342.4 69.7414 692.027 80.6964 -13366.2 GPRESSURE: 1204400 388.665 437.27 559.316 365.739 84.8407 -89.6139 378.758 -66.2136 -1017.64 PRESSAVG: 1204400 715.608 155.086 5.45056 155.086 442.788 46.3845 0.770233 52.6141 -1144.95 GPRESSAVG: 1204400 714.791 156.691 16.8663 150.756 439.506 54.5568 -1.24245 49.7694 -1141.09 ENERGY: 1204400 6424.6980 12374.5517 5049.4436 232.2263 -113528.8733 1249.2857 1.9398 0.0000 35128.7642 -53067.9640 307.7764 -88196.7282 -52880.0580 309.7806 -12502.3349 -181.3765 454869.1489 4.4830 4.4024 SMD 1204500 -12.2127 -11.421 2.20898 0 0 -616.694 PRESSURE: 1204500 -11888.1 231.097 44.4645 231.097 -11811.2 102.823 31.032 113.079 -13618.7 GPRESSURE: 1204500 651.605 223.526 70.9993 280.472 297.384 1.77374 91.23 85.7738 -1325.23 PRESSAVG: 1204500 743.271 79.0348 28.2751 79.0348 369.171 44.7153 20.5454 56.9405 -1114.07 GPRESSAVG: 1204500 747.514 79.7275 30.3032 86.6617 360.646 45.9118 18.817 57.4822 -1119.13 ENERGY: 1204500 6474.5426 12302.2696 5030.6084 235.6163 -113499.0203 1247.0754 1.5916 0.0000 35121.4598 -53085.8567 307.7124 -88207.3165 -52902.7453 309.4970 -12439.3353 -125.4149 455718.1941 -0.5416 -3.6571 SMD 1204600 -12.1519 -11.7962 1.55519 0 0 -571.339 PRESSURE: 1204600 -10929 51.3938 -156.001 51.3938 -12014.8 -119.411 -162.082 -117.057 -13189.9 GPRESSURE: 1204600 1061.75 -72.9013 -9.755 -116.613 65.9153 40.2764 3.89606 119.756 -1188.21 PRESSAVG: 1204600 834.327 64.9248 -25.121 64.9248 340.418 4.80389 -36.054 13.5736 -1094.07 GPRESSAVG: 1204600 826.307 65.2719 -23.0541 72.1124 351.22 15.1925 -30.6978 4.1085 -1097.17 ENERGY: 1204600 6376.6344 12374.2757 5035.2746 229.5866 -113231.7368 1099.8218 1.6422 0.0000 35068.5040 -53045.9974 307.2484 -88114.5014 -52867.5698 308.7190 -12044.5546 -20.1826 455868.8637 26.8922 26.7849 SMD 1204700 -11.5813 -11.9576 2.1078 0 0 -609.803 PRESSURE: 1204700 -11793.9 -141.64 -61.5217 -141.64 -12197.8 151.741 -51.2001 145.653 -12985.3 GPRESSURE: 1204700 590.15 50.9157 -118.959 -35.949 193.046 52.7095 81.8351 210.792 -1008.36 PRESSAVG: 1204700 704.115 62.1009 6.46902 62.1009 364.193 -70.4739 4.01245 -69.5247 -1126.15 GPRESSAVG: 1204700 707.07 61.3657 9.16025 58.9836 358.276 -84.492 -4.34444 -50.8133 -1123.06 ENERGY: 1204700 6466.3546 12229.2093 5019.8889 221.7918 -113275.6107 1113.6103 1.2781 0.0000 35270.0308 -52953.4469 309.0141 -88223.4777 -52765.5782 309.1250 -12325.6942 -75.0551 455769.9570 -19.2816 -19.2369 SMD 1204800 -11.7058 -11.6612 1.66849 0 0 -579.35 PRESSURE: 1204800 -11336.9 -29.3935 -406.017 -29.3935 -11916.8 237.078 -403.413 227.899 -12962.9 GPRESSURE: 1204800 824.131 50.0863 -85.7309 98.7411 415.055 -40.2406 -58.296 -142.193 -859.493 PRESSAVG: 1204800 807.611 -81.3891 -54.8738 -81.3891 432.461 -10.1496 -48.7025 -16.3449 -1203.03 GPRESSAVG: 1204800 805.454 -76.799 -62.4081 -82.3965 436.751 -8.7002 -37.3022 -27.9815 -1194.5 ENERGY: 1204800 6442.4521 12132.1587 5010.0774 243.4368 -113328.1017 973.9644 1.4473 0.0000 35596.9487 -52927.6163 311.8783 -88524.5650 -52741.5613 309.7088 -12072.2146 126.5645 454242.3466 12.3459 15.9007 SMD 1204900 -11.364 -11.7375 1.99845 0 0 -602.345 PRESSURE: 1204900 -11792.9 100.186 -381.571 100.186 -11768.9 -26.7897 -369.366 -34.9855 -13198.6 GPRESSURE: 1204900 518.285 23.2705 -361.778 -46.9203 309.607 -156.415 -255.793 1.35192 -1288.65 PRESSAVG: 1204900 751.726 -4.52361 -7.39263 -4.52361 416.423 -9.22854 -2.3059 -14.3353 -1149.62 GPRESSAVG: 1204900 757.465 -4.37882 -0.895427 -2.44937 407.619 -12.5095 -6.20983 -14.8579 -1151.15 ENERGY: 1204900 6441.9497 12287.2246 4996.5660 225.2368 -113397.8035 1171.5670 1.5241 0.0000 35296.4670 -52977.2684 309.2457 -88273.7354 -52794.2199 309.8439 -12253.4582 -153.5861 454834.8628 6.1773 4.6439 SMD 1205000 -11.4368 -11.4491 1.64494 0 0 -577.853 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1205000 -11048.9 340.489 -429.538 340.489 -11552.7 179.598 -424.81 176.415 -13462.9 GPRESSURE: 1205000 1057.09 281.499 -122.111 261.254 781.136 308.33 12.1079 -33.5384 -1173.37 PRESSAVG: 1205000 751.82 52.5757 -47.7848 52.5757 487.161 -25.7606 -39.3823 -31.7786 -1254.06 GPRESSAVG: 1205000 750.565 46.165 -52.0982 53.0565 484.621 -20.1477 -21.207 -27.2658 -1251.7 TIMING: 1205000 CPU: 28017.2, 0.0232984/step Wall: 28017.2, 0.0232984/step, 31.0321 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1205000 6346.6008 12237.9157 4965.7999 261.0031 -113284.9810 1187.6448 2.4157 0.0000 35347.7108 -52935.8902 309.6947 -88283.6011 -52748.6939 309.5618 -12021.5052 221.6173 455420.1563 -5.0251 -5.5033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1205000 WRITING COORDINATES TO DCD FILE AT STEP 1205000 WRITING COORDINATES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART VELOCITIES SMD 1205100 -11.6577 -11.9495 1.51819 0 0 -569.116 PRESSURE: 1205100 -12152.6 -241.843 -36.7813 -241.843 -11481.5 130.112 -29.1842 129.139 -13036.6 GPRESSURE: 1205100 353.561 -102.029 8.44199 -92.6254 690.545 44.8552 139.798 13.1531 -985.411 PRESSAVG: 1205100 676.656 45.7992 30.0598 45.7992 517.118 56.9089 34.6484 54.971 -1109.42 GPRESSAVG: 1205100 670.31 47.4743 37.2541 43.2993 520.813 64.1833 12.1946 55.467 -1112.35 ENERGY: 1205100 6384.5269 12254.0220 5017.8204 261.5220 -113067.7567 1020.9736 2.2541 0.0000 35113.3648 -53013.2730 307.6415 -88126.6378 -52824.9056 309.0974 -12223.5532 19.5651 455644.7125 28.1175 26.2573 SMD 1205200 -11.3769 -11.5183 1.49961 0 0 -567.894 PRESSURE: 1205200 -11904.6 -31.2569 -209.898 -31.2569 -11681.2 -163.082 -208.943 -153.468 -13363.7 GPRESSURE: 1205200 612.54 13.2174 18.3637 97.0587 310.735 -121.946 35.4939 -95.7442 -1235.81 PRESSAVG: 1205200 690.09 40.1972 40.0419 40.1972 534.97 90.4617 43.7008 97.162 -1112.08 GPRESSAVG: 1205200 696.388 35.3046 33.6432 44.2074 528.71 84.5628 49.7986 97.6728 -1122.07 ENERGY: 1205200 6357.6413 12180.0865 4972.5260 245.5422 -113240.8721 1198.5746 3.3057 0.0000 35336.0633 -52947.1326 309.5926 -88283.1958 -52762.2542 308.9200 -12316.4740 -104.1768 455583.3981 37.6602 34.3435 SMD 1205300 -12.1626 -11.7198 1.08191 0 0 -538.943 PRESSURE: 1205300 -11592.1 -38.8438 109.034 -38.8438 -11454 -5.36616 99.0087 8.61181 -12880.3 GPRESSURE: 1205300 874.68 177.985 105.271 129.753 479.269 119.842 106.3 10.2588 -839.08 PRESSAVG: 1205300 681.503 -38.3156 -88.9557 -38.3156 483.216 43.9152 -95.2046 55.2581 -1230.06 GPRESSAVG: 1205300 679.752 -28.6069 -91.6038 -36.5935 489.719 44.2807 -97.8221 49.2612 -1222.07 ENERGY: 1205300 6284.8599 12323.4469 5042.3710 240.6358 -113316.1137 1163.7047 3.0197 0.0000 35291.4673 -52966.6084 309.2019 -88258.0757 -52776.1473 309.4820 -11975.4467 171.6229 455329.7158 -21.7806 -17.5324 SMD 1205400 -12.0015 -11.8353 1.37265 0 0 -559.212 PRESSURE: 1205400 -11437.8 -227.161 268.775 -227.161 -11681.4 -9.41831 249.909 1.31668 -12831.4 GPRESSURE: 1205400 610.77 5.54312 188.071 -67.3971 355.492 54.6607 138.909 28.8509 -977.702 PRESSAVG: 1205400 700.984 17.9701 -2.58778 17.9701 404.545 98.1849 -11.6827 108.667 -1187.8 GPRESSAVG: 1205400 702.12 20.6853 -3.70621 19.6636 411.38 99.7198 1.70976 117.263 -1188.43 ENERGY: 1205400 6307.8296 12249.2552 4991.7746 248.6258 -113026.9869 1056.0849 2.3397 0.0000 35150.6741 -53020.4030 307.9683 -88171.0772 -52830.4993 308.7369 -11983.5487 -3.8130 456384.8357 -27.4227 -24.9769 SMD 1205500 -11.5228 -11.7135 1.39843 0 0 -561.073 PRESSURE: 1205500 -11664.3 -268.271 357.685 -268.271 -11205.6 -5.07535 338.359 8.58069 -12757.8 GPRESSURE: 1205500 822.026 -63.9789 217.474 -114.431 830.7 154.921 238.024 -83.143 -825.586 PRESSAVG: 1205500 721.837 -3.22171 98.0906 -3.22171 617.071 158.769 80.173 170.702 -1284.73 GPRESSAVG: 1205500 724.931 -5.63184 101.045 -3.19093 611.51 164.418 67.8348 167.97 -1289.6 ENERGY: 1205500 6364.1705 12138.9951 5023.7170 264.9235 -113233.9212 1184.5179 1.7198 0.0000 35244.3516 -53011.5258 308.7891 -88255.8774 -52820.0225 308.7180 -11875.8989 275.7134 455810.5270 18.0580 15.6126 SMD 1205600 -11.6492 -11.6326 1.45971 0 0 -565.4 PRESSURE: 1205600 -11999.1 -52.3061 446.208 -52.3061 -11792 -108.572 429.253 -89.3197 -13640.2 GPRESSURE: 1205600 433.064 190.875 354.792 43.7816 511.397 141.155 324.982 129.562 -1358.01 PRESSAVG: 1205600 687.14 61.0817 229.543 61.0817 481.649 64.6037 209.492 82.0564 -1259.09 GPRESSAVG: 1205600 680.416 52.2271 231.73 62.2067 485.845 60.5985 203.06 80.8829 -1258.68 ENERGY: 1205600 6338.4630 12376.2901 4994.8759 233.8261 -113198.7256 1104.4249 1.7548 0.0000 35170.5204 -52978.5703 308.1422 -88149.0908 -52793.9941 308.5218 -12477.1153 -137.8483 457229.5084 -30.0998 -30.8057 SMD 1205700 -11.8266 -11.9999 1.31799 0 0 -555.623 PRESSURE: 1205700 -11715.3 125.487 378.751 125.487 -11385.2 171.579 377.375 176.259 -13195.8 GPRESSURE: 1205700 588.316 223.656 284.159 75.7577 661.091 161.329 89.3645 267.622 -960.742 PRESSAVG: 1205700 654.309 35.7487 14.7672 35.7487 550.651 -5.22052 4.92645 6.30854 -1221.38 GPRESSAVG: 1205700 658.597 42.9947 6.16924 28.6123 539.845 -4.827 14.3317 4.19444 -1211.3 ENERGY: 1205700 6359.6936 12214.4921 5050.1654 255.1644 -113495.3761 1313.5853 1.3844 0.0000 35328.5744 -52972.3165 309.5270 -88300.8910 -52792.2342 309.8926 -12098.7802 96.2219 455774.7097 -5.4731 -4.2874 SMD 1205800 -11.9872 -11.6706 1.27914 0 0 -552.993 PRESSURE: 1205800 -11195 240.768 309.249 240.768 -11374.7 -321.031 313.555 -317.25 -13393.3 GPRESSURE: 1205800 726.156 230.359 104.549 129.211 532.627 -104.245 205.614 -14.3603 -1189.48 PRESSAVG: 1205800 656.973 56.3896 34.8279 56.3896 508.464 94.9883 37.5462 99.1209 -1198.31 GPRESSAVG: 1205800 658.373 70.1737 34.9646 48.772 511.004 93.4519 36.8385 96.3131 -1200.75 ENERGY: 1205800 6303.2668 12379.2066 5034.2481 258.2342 -113359.4853 1249.5301 1.4877 0.0000 35057.7820 -53075.7297 307.1545 -88133.5118 -52892.7463 309.2455 -11987.6900 23.1000 455709.3890 -10.9589 -10.4583 SMD 1205900 -12.2645 -11.8236 1.01379 0 0 -534.626 PRESSURE: 1205900 -11630.7 552.161 -72.954 552.161 -11275.8 241.65 -68.6742 245.168 -13035.4 GPRESSURE: 1205900 800.523 319.633 -10.4422 285.518 827.762 140.957 -64.1743 203.686 -963.792 PRESSAVG: 1205900 673.712 78.947 97.5776 78.947 491.871 116.151 103.827 119.882 -1180.52 GPRESSAVG: 1205900 671.98 62.8984 93.8088 88.7632 497.319 110.844 107.136 118.813 -1182.24 ENERGY: 1205900 6393.9019 12276.6756 5023.5303 245.4791 -113292.0673 1231.2729 1.2240 0.0000 35092.1277 -53027.8559 307.4554 -88119.9836 -52843.4746 308.6234 -11980.6351 221.4976 456232.1078 -4.9804 -4.3123 SMD 1206000 -11.5246 -11.7248 1.2893 0 0 -553.838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1206000 -11632.9 152.688 202.826 152.688 -12607.3 309.535 213.071 310.147 -13660.9 GPRESSURE: 1206000 373.983 -45.7656 45.667 99.0568 -523.717 209.751 -154.129 77.3902 -1705.64 PRESSAVG: 1206000 834.297 60.143 66.4943 60.143 422.744 26.4811 71.5656 30.8767 -1141.3 GPRESSAVG: 1206000 839.706 64.623 72.024 57.4689 420.78 35.2496 58.9407 29.8036 -1142.53 TIMING: 1206000 CPU: 28040.5, 0.0233314/step Wall: 28040.5, 0.0233313/step, 31.0696 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1206000 6490.4361 12258.9499 5020.5870 242.2284 -113451.4764 1075.2954 0.9380 0.0000 35373.5559 -52989.4856 309.9211 -88363.0415 -52804.8229 310.0694 -12633.6597 -618.4581 455925.3508 38.5818 39.3184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1206000 WRITING COORDINATES TO DCD FILE AT STEP 1206000 WRITING COORDINATES TO RESTART FILE AT STEP 1206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1206000 FINISHED WRITING RESTART VELOCITIES SMD 1206100 -11.8141 -11.5338 1.25905 0 0 -551.806 PRESSURE: 1206100 -10873.4 527.206 -19.6818 527.206 -11363.5 -50.8496 -16.4724 -50.3271 -12366.5 GPRESSURE: 1206100 1278.94 208.949 29.0728 471.663 835.607 -40.3999 3.25653 67.0392 -566.071 PRESSAVG: 1206100 753.677 76.6778 -2.40895 76.6778 335.389 111.6 5.4061 109.59 -1154.14 GPRESSAVG: 1206100 744.327 76.2172 4.44238 79.8378 340.389 107.441 5.57454 116.626 -1148.81 ENERGY: 1206100 6384.8333 12228.2714 5006.9139 257.5326 -113414.0876 1369.0911 0.9615 0.0000 35120.8454 -53045.6383 307.7070 -88166.4837 -52861.8495 309.7825 -11534.4576 516.1576 455206.5924 -21.6898 -21.3660 SMD 1206200 -11.6671 -11.6471 1.08111 0 0 -539.512 PRESSURE: 1206200 -11576.4 220.594 -93.629 220.594 -11851.5 -82.2132 -92.3385 -80.9549 -12887.9 GPRESSURE: 1206200 964.632 148.219 122.823 68.6149 643.99 -49.6596 -138.995 56.6487 -799.756 PRESSAVG: 1206200 745.306 47.2726 27.8421 47.2726 392.203 81.9957 30.3756 82.9336 -1086.34 GPRESSAVG: 1206200 753.007 60.8993 33.2133 36.4308 401.534 80.5652 40.9071 81.0733 -1089.78 ENERGY: 1206200 6421.7643 12291.4556 5020.4061 247.8440 -113407.8751 1265.3381 2.2743 0.0000 35244.4857 -52914.3070 308.7903 -88158.7927 -52725.9750 309.7347 -12105.2806 269.6220 455024.6259 17.0557 21.5858 SMD 1206300 -11.7044 -11.6901 1.16944 0 0 -545.719 PRESSURE: 1206300 -11925.1 14.6311 -317.416 14.6311 -11927.2 -24.7415 -321.633 -23.5908 -13290.6 GPRESSURE: 1206300 483.043 -23.6587 -97.0151 -42.498 485.457 -58.8078 -204.97 101.883 -1205.73 PRESSAVG: 1206300 710.351 -53.8952 -36.8202 -53.8952 398.995 34.7548 -42.1237 32.1614 -1028.65 GPRESSAVG: 1206300 703.676 -72.9795 -33.1953 -32.4323 391.207 28.7076 -48.6647 23.8118 -1029.3 ENERGY: 1206300 6328.3358 12230.5097 5042.2812 253.9607 -113116.2521 968.5297 1.8651 0.0000 35378.0409 -52912.7290 309.9604 -88290.7700 -52721.4614 309.3452 -12380.9537 -79.0756 454968.8386 26.8976 21.8604 SMD 1206400 -11.6257 -11.6659 1.0983 0 0 -540.845 PRESSURE: 1206400 -11951 100.509 -605.456 100.509 -11673.4 257.622 -619.838 262.726 -13196.3 GPRESSURE: 1206400 677.895 95.3166 -381.735 -51.231 604.417 217.411 -318.245 98.8405 -890.234 PRESSAVG: 1206400 667.453 -68.2777 -45.1182 -68.2777 419.517 88.951 -54.7786 91.9709 -1096.9 GPRESSAVG: 1206400 668.412 -68.9126 -64.4694 -86.2868 407.799 98.0533 -56.6497 96.869 -1095.75 ENERGY: 1206400 6450.8473 12213.8680 5035.1765 272.1097 -113528.5206 1219.3402 2.1728 0.0000 35406.7293 -52928.2768 310.2117 -88335.0061 -52741.0959 309.9390 -12273.5946 130.6926 455047.4282 -3.3086 -6.5145 SMD 1206500 -11.8735 -11.8912 1.31233 0 0 -555.786 PRESSURE: 1206500 -12188.4 -10.5946 -567.038 -10.5946 -11871.9 33.6533 -574.749 42.7308 -13817.5 GPRESSURE: 1206500 243.355 -105.836 -255.456 -90.9595 -88.4383 -96.0962 -184.948 157.033 -1396.29 PRESSAVG: 1206500 609.238 -108.612 -109.495 -108.612 391.48 108.368 -118.517 112.274 -1053.13 GPRESSAVG: 1206500 604.169 -100.207 -104.282 -108.241 400.145 108.518 -114.642 115.98 -1055.8 ENERGY: 1206500 6426.5048 12258.2384 5015.8467 245.8736 -113146.7262 948.8487 1.2849 0.0000 35308.5013 -52941.6279 309.3511 -88250.1292 -52755.7918 310.2192 -12625.9205 -413.7898 455752.3012 -17.4698 -17.1622 SMD 1206600 -11.8483 -11.4118 1.41899 0 0 -563.266 PRESSURE: 1206600 -11403.9 -251.134 -145.049 -251.134 -11300.3 109.317 -156.293 130.793 -13562.1 GPRESSURE: 1206600 734.691 -172.436 27.8892 1.04439 450.616 -166.415 91.7014 122.704 -1491.71 PRESSAVG: 1206600 520.67 -37.3106 -235.492 -37.3106 420.919 113.638 -247.024 127.387 -1060.61 GPRESSAVG: 1206600 523.533 -45.9504 -240.958 -36.9843 419.953 115.921 -249.911 112.51 -1060.01 ENERGY: 1206600 6486.5245 12191.3551 5027.0343 258.6706 -113071.4438 1079.8820 2.0845 0.0000 34985.0884 -53040.8043 306.5176 -88025.8927 -52861.6379 309.5586 -12088.7680 -102.1329 455831.5266 -39.6734 -38.8418 SMD 1206700 -11.5248 -11.94 1.68508 0 0 -581.823 PRESSURE: 1206700 -11073 -79.7009 104.706 -79.7009 -11173.9 -151.363 98.9177 -144.042 -12558.2 GPRESSURE: 1206700 1126.6 62.9131 -6.58763 -167.35 923.297 -33.2579 -178.842 -178.517 -578.401 PRESSAVG: 1206700 701.833 -17.3675 -79.7225 -17.3675 350.284 -34.5342 -92.0664 -19.1032 -1011.39 GPRESSAVG: 1206700 697.92 -10.9367 -71.75 -17.7617 358.157 -32.3362 -99.9774 -8.23886 -1022.26 ENERGY: 1206700 6272.0105 12316.9463 4988.4204 271.8441 -113508.6943 1418.1024 2.0577 0.0000 35284.8386 -52954.4743 309.1438 -88239.3129 -52762.7728 309.1859 -11601.6826 490.4991 454917.9082 13.5767 11.2723 SMD 1206800 -11.6885 -11.7316 1.44341 0 0 -565.101 PRESSURE: 1206800 -11718.6 -94.9038 -315.257 -94.9038 -11579.5 292.74 -320.495 306.708 -12799.7 GPRESSURE: 1206800 557.301 -202.939 -191.468 -188.853 443.688 153.096 -268.43 0.955799 -1013.8 PRESSAVG: 1206800 692.656 3.71263 -105.962 3.71263 455.989 14.4714 -115.855 29.5852 -1169.94 GPRESSAVG: 1206800 702.801 12.0619 -98.2882 -0.32364 452.879 6.89295 -119.617 25.965 -1155.61 ENERGY: 1206800 6367.2462 12170.8017 5032.0761 258.2177 -113473.5449 1403.6810 1.2819 0.0000 35315.8078 -52924.4324 309.4151 -88240.2402 -52743.4363 309.8131 -12032.5959 -4.2714 455103.9030 -7.0967 0.0228 SMD 1206900 -11.5082 -11.5385 1.24035 0 0 -551.062 PRESSURE: 1206900 -11037.9 219.123 1.47638 219.123 -11571.7 -120.646 -6.60239 -113.533 -12960.8 GPRESSURE: 1206900 872.441 32.3562 135.752 -19.4225 788.623 -211.562 158.944 -189.789 -951.508 PRESSAVG: 1206900 737.334 9.6246 -54.5452 9.6246 429.122 -18.1653 -57.4903 -7.70983 -1210.34 GPRESSAVG: 1206900 747.607 -4.76656 -65.1243 26.9656 426.529 -10.894 -43.0594 0.0837791 -1213.24 ENERGY: 1206900 6415.8854 12157.2392 4993.6955 250.8636 -113192.3547 1281.4886 2.3993 0.0000 35184.4108 -52906.3723 308.2639 -88090.7831 -52722.6937 309.8276 -11856.7837 236.5187 455497.5202 -14.6289 -13.0343 SMD 1207000 -11.5431 -11.7009 1.20641 0 0 -548.774 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1207000 -11325 -222.606 -161.599 -222.606 -12237.6 -43.4418 -178.82 -43.7553 -13394.2 GPRESSURE: 1207000 1021.22 -224.285 -0.11474 -283.7 296.014 -130.198 -64.4579 -59.0615 -1014.4 PRESSAVG: 1207000 823.004 -4.15183 -71.4868 -4.15183 406.908 -46.7285 -83.7785 -44.0527 -1213.1 GPRESSAVG: 1207000 800.109 5.67838 -50.3565 -10.2784 413.168 -55.1639 -85.9233 -45.985 -1213.23 TIMING: 1207000 CPU: 28063.9, 0.0233352/step Wall: 28063.9, 0.0233352/step, 31.0682 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1207000 6437.4868 12204.4149 5035.9500 277.8340 -113350.5753 1343.6846 4.0258 0.0000 35341.4636 -52705.7155 309.6399 -88047.1791 -52521.5571 309.9483 -12318.9174 100.9436 456526.0609 5.6032 0.0169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1207000 WRITING COORDINATES TO DCD FILE AT STEP 1207000 WRITING COORDINATES TO RESTART FILE AT STEP 1207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1207000 FINISHED WRITING RESTART VELOCITIES SMD 1207100 -11.7309 -11.648 1.35988 0 0 -559.506 PRESSURE: 1207100 -11590.1 -668.803 108.266 -668.803 -11939.2 176.458 89.302 170.547 -13354.7 GPRESSURE: 1207100 746.667 -323.478 130.757 -602.541 433.833 2.39045 69.2745 47.0637 -1294.37 PRESSAVG: 1207100 660.275 -66.5196 -118.376 -66.5196 503.378 3.69162 -132.598 -3.98757 -1201.93 GPRESSAVG: 1207100 674.781 -66.5369 -136.109 -64.6878 489.442 12.1476 -135.696 -9.69299 -1196.74 ENERGY: 1207100 6254.9281 12319.8056 5074.3318 236.2500 -113435.0228 1359.9235 2.5726 0.0000 35510.5600 -52676.6512 311.1214 -88187.2112 -52482.3275 311.2386 -12294.6953 -37.9574 456330.5710 -12.7602 -10.8393 SMD 1207200 -12.0083 -11.5747 1.55563 0 0 -573.176 PRESSURE: 1207200 -11529.6 -302.588 -390.847 -302.588 -11605 165.757 -409.153 163.873 -12984.8 GPRESSURE: 1207200 809.081 -34.899 -249.46 -102.156 457.127 85.7143 -269.696 -74.2776 -1077.15 PRESSAVG: 1207200 715.494 -110.464 -109.337 -110.464 386.351 47.7945 -130.044 42.9448 -1045.2 GPRESSAVG: 1207200 710.974 -110.877 -114.966 -110.593 387.731 44.2976 -121.355 43.4274 -1056.72 ENERGY: 1207200 6362.3542 12110.1658 5042.1857 241.0679 -112977.3668 1080.1595 2.6707 0.0000 35359.5527 -52779.2102 309.7984 -88138.7629 -52598.9696 310.2214 -12039.8028 63.0193 456677.9162 18.8802 13.9949 SMD 1207300 -11.769 -11.9084 1.44585 0 0 -565.618 PRESSURE: 1207300 -11357.1 -243.781 -227.335 -243.781 -11365.1 -129.167 -244.498 -135.116 -13822.4 GPRESSURE: 1207300 659.259 -14.0803 -170.996 154.85 808.801 -160.264 -142.701 51.5227 -1526.23 PRESSAVG: 1207300 684.902 -38.0996 -100.754 -38.0996 502.332 -38.0098 -121.224 -40.2837 -1190.71 GPRESSAVG: 1207300 683.642 -37.9354 -98.5706 -30.7198 509.372 -39.2374 -123.758 -35.0157 -1186.58 ENERGY: 1207300 6386.0993 12270.8541 5049.1730 261.9873 -113377.4028 1236.4835 3.5456 0.0000 35309.2864 -52859.9736 309.3580 -88169.2600 -52675.9137 310.0771 -12181.5312 -19.3892 456063.3664 -1.1585 2.1436 SMD 1207400 -11.5693 -11.4875 1.38603 0 0 -561.531 PRESSURE: 1207400 -11203.1 260.327 -492.361 260.327 -11862.1 299.624 -510.727 299.049 -13143.3 GPRESSURE: 1207400 830.935 146.36 -368.786 166.776 413.124 365.442 -246.285 487.596 -894.783 PRESSAVG: 1207400 743.78 -40.8843 -94.8071 -40.8843 471.642 2.73869 -109.509 -3.86604 -1191.8 GPRESSAVG: 1207400 743.81 -52.9739 -87.1196 -49.0043 470.97 8.14351 -117.344 -3.30538 -1181.78 ENERGY: 1207400 6320.1140 12286.4256 5066.5806 242.8623 -113339.0024 1160.4163 2.7947 0.0000 35467.5707 -52792.2383 310.7448 -88259.8089 -52612.2204 310.2348 -12069.4955 116.4256 454929.3084 7.8736 10.9991 SMD 1207500 -11.6728 -11.5374 1.18509 0 0 -547.639 PRESSURE: 1207500 -11380.8 67.7738 -361.041 67.7738 -11850.4 246.017 -364.926 227.695 -13119.7 GPRESSURE: 1207500 494.756 24.4046 -100.979 207.828 374.527 67.2954 -46.5659 125.989 -1094.38 PRESSAVG: 1207500 779.906 87.9012 -13.0896 87.9012 438.647 33.6417 -29.8652 25.849 -1157.71 GPRESSAVG: 1207500 780.727 88.3199 -17.4726 83.4618 436.909 20.6967 -33.7243 32.4054 -1170.02 ENERGY: 1207500 6401.4761 12272.2306 5087.1653 256.2695 -113355.5932 1199.2863 2.2586 0.0000 35302.9118 -52833.9951 309.3022 -88136.9069 -52650.2794 310.2063 -12116.9366 -75.0333 455236.1044 20.2803 15.8714 SMD 1207600 -11.6223 -11.6139 1.1545 0 0 -545.584 PRESSURE: 1207600 -11457.9 -149.885 -200.093 -149.885 -11437.6 114.979 -215.325 104.288 -12982.8 GPRESSURE: 1207600 566.285 -39.3391 -173.1 -220.08 660.872 -214.35 38.7877 -43.6665 -912.423 PRESSAVG: 1207600 653.708 4.8622 -38.2768 4.8622 556.013 79.4888 -45.7618 66.1503 -1268.25 GPRESSAVG: 1207600 644.979 11.2421 -41.4541 1.32239 550.3 81.0322 -33.7173 50.0498 -1260.86 ENERGY: 1207600 6423.8745 12347.7699 5001.5986 247.4073 -113122.1020 960.6926 1.9526 0.0000 35382.4168 -52756.3898 309.9987 -88138.8066 -52566.6210 311.0010 -11959.3906 104.9111 455572.4448 -19.5109 -21.8612 SMD 1207700 -11.7374 -11.8549 1.39556 0 0 -562.402 PRESSURE: 1207700 -11689.5 166.975 -110.405 166.975 -11364.4 -174.758 -104.473 -185.541 -13071.2 GPRESSURE: 1207700 558.538 -52.1199 -87.7802 171.236 525.226 -107.533 -15.6145 -298.924 -1093.47 PRESSAVG: 1207700 685.396 42.8697 -97.735 42.8697 412.229 -65.6121 -99.5697 -80.863 -1188.34 GPRESSAVG: 1207700 692.992 45.2071 -95.2439 51.8993 417.329 -48.9252 -107.789 -75.7494 -1190.29 ENERGY: 1207700 6370.4725 12141.6933 5029.2761 253.8293 -113029.6299 998.7231 2.2595 0.0000 35354.1001 -52879.2760 309.7506 -88233.3761 -52686.5247 310.2524 -12041.7058 -3.2353 455971.7610 -30.2393 -26.6559 SMD 1207800 -11.4221 -11.3318 1.80274 0 0 -590.762 PRESSURE: 1207800 -11695.3 -374.975 226.442 -374.975 -11591.2 150.241 218.934 145.92 -13165.9 GPRESSURE: 1207800 543.489 -398.077 225.336 -289.852 501.244 184.243 118.212 137.225 -997.669 PRESSAVG: 1207800 745.176 -13.6437 48.4962 -13.6437 559.786 98.3633 46.9864 90.9796 -1177.03 GPRESSAVG: 1207800 750.397 -16.3434 48.1092 -17.4698 563.648 92.5246 60.5387 94.3769 -1182.44 ENERGY: 1207800 6435.3499 12230.2621 5031.6764 245.1026 -113547.6219 1351.7567 1.4602 0.0000 35389.7048 -52862.3092 310.0626 -88252.0140 -52670.8488 310.2112 -12150.8267 15.6878 455360.8982 42.6451 43.8672 SMD 1207900 -11.6429 -11.7213 1.83154 0 0 -592.832 PRESSURE: 1207900 -11114.9 314.777 308.902 314.777 -11566.9 -103.534 299.638 -108.525 -13626.6 GPRESSURE: 1207900 1047.64 -13.7826 177.698 113.577 519.3 -50.0523 11.8205 -53.3935 -1330.56 PRESSAVG: 1207900 697.693 100.166 -6.47036 100.166 514.128 20.7062 -14.0147 16.1531 -1316.79 GPRESSAVG: 1207900 689.631 90.5867 -10.5603 103.743 519.607 13.8084 -17.2471 12.2092 -1309.3 ENERGY: 1207900 6373.4387 12345.6946 5070.1254 251.6535 -113235.4031 1002.7028 1.3623 0.0000 35476.1313 -52714.2945 310.8198 -88190.4258 -52529.7363 310.1904 -12102.7937 78.7917 456259.2327 -34.9895 -33.3557 SMD 1208000 -11.6283 -11.3572 1.78946 0 0 -589.978 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1208000 -11384.8 459.186 168.446 459.186 -11827.3 180.198 158.881 185.28 -13577.5 GPRESSURE: 1208000 1131.75 301.213 21.7363 74.389 459.294 30.4424 59.9346 84.0508 -1295.68 PRESSAVG: 1208000 824.627 39.7145 -2.41617 39.7145 480.941 92.7581 -14.1258 93.7376 -1331.3 GPRESSAVG: 1208000 839.862 57.1781 2.23043 37.5197 472.846 96.3118 -14.466 96.7476 -1337.94 TIMING: 1208000 CPU: 28087.1, 0.0232308/step Wall: 28087.1, 0.0232308/step, 30.9227 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1208000 6423.9845 12224.7663 5086.9583 236.7853 -113345.7329 1336.5650 0.7494 0.0000 35214.1943 -52821.7298 308.5249 -88035.9241 -52634.4351 310.3818 -12263.2269 98.4537 456137.9469 -8.5770 -8.4111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1208000 WRITING COORDINATES TO DCD FILE AT STEP 1208000 WRITING COORDINATES TO RESTART FILE AT STEP 1208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1208000 FINISHED WRITING RESTART VELOCITIES SMD 1208100 -11.4264 -11.5687 1.32964 0 0 -558.1 PRESSURE: 1208100 -11337.6 287.969 -153.503 287.969 -11959.7 16.1345 -163.779 19.5927 -13575.4 GPRESSURE: 1208100 1094.24 103.492 -34.5658 34.9163 559.379 -147.613 -25.5274 -168.586 -1225.22 PRESSAVG: 1208100 812.734 68.0399 52.2366 68.0399 459.4 132.12 40.7342 135.384 -1319.19 GPRESSAVG: 1208100 793.286 63.9079 54.8246 74.0222 466.964 142.234 48.3217 125.703 -1316.16 ENERGY: 1208100 6403.1226 12228.5680 5065.2863 242.1216 -113459.7071 1403.7771 0.9259 0.0000 35329.9789 -52785.9267 309.5393 -88115.9056 -52599.9524 309.9620 -12290.9021 142.7967 455535.3196 -15.6855 -18.6374 SMD 1208200 -11.2809 -11.3525 1.46885 0 0 -567.842 PRESSURE: 1208200 -11283.4 19.1218 8.72351 19.1218 -12131.2 383.691 12.9189 382.443 -12828.6 GPRESSURE: 1208200 1105.9 20.0556 139.829 -30.6458 466.743 1.76412 90.2369 -19.6767 -980.901 PRESSAVG: 1208200 831.834 50.5259 -9.74718 50.5259 361.918 116.558 -11.4805 119.855 -1183.13 GPRESSAVG: 1208200 835.912 68.1613 -2.54921 42.086 355.188 101.444 -21.5612 138.857 -1188.8 ENERGY: 1208200 6415.5342 12273.1624 5036.1620 243.0284 -113465.2893 1390.4009 0.9896 0.0000 35285.9195 -52820.0923 309.1533 -88106.0119 -52633.7022 310.2191 -12081.0722 197.2474 455882.9548 3.5413 0.7684 LDB: ============= START OF LOAD BALANCING ============== 28136.2 LDB: ============== END OF LOAD BALANCING =============== 28136.2 SMD 1208300 -11.5426 -11.5641 1.56879 0 0 -574.855 PRESSURE: 1208300 -11515.9 -157.879 -50.8441 -157.879 -12130.7 307.394 -45.7512 298.037 -13242.1 GPRESSURE: 1208300 662.851 7.2844 33.4242 -157.678 128.053 111.328 -30.107 136.356 -1186.52 PRESSAVG: 1208300 819.809 -14.6217 57.796 -14.6217 376.128 230.914 64.9651 224.809 -1232.99 GPRESSAVG: 1208300 811.647 -25.216 52.7915 -8.2362 378.47 241.74 58.4358 218.304 -1222.87 ENERGY: 1208300 6414.2285 12303.3777 5026.0706 250.0308 -113388.9813 1249.6188 1.3971 0.0000 35392.8325 -52751.4253 310.0900 -88144.2578 -52561.1903 310.1593 -12296.2371 -131.8729 455113.7121 -12.3501 -10.9177 LDB: ============= START OF LOAD BALANCING ============== 28138.5 LDB: TIME 28138.5 LOAD: AVG 1.53497 MAX 1.59773 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25379 LDB: TIME 28138.5 LOAD: AVG 1.53497 MAX 1.59773 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25379 LDB: ============== END OF LOAD BALANCING =============== 28138.5 SMD 1208400 -11.3335 -11.7113 1.48739 0 0 -569.268 PRESSURE: 1208400 -11623.7 -26.955 -203.799 -26.955 -11740.6 132.902 -199.656 113.51 -12799.1 GPRESSURE: 1208400 790.418 -1.66377 -186.129 184.74 311.26 -68.3355 -100.56 -133.263 -758.165 PRESSAVG: 1208400 828.058 90.5915 -28.5628 90.5915 379.084 218.074 -26.732 204.657 -1172.39 GPRESSAVG: 1208400 833.422 79.2191 -32.5132 86.6541 368.095 202.307 -23.7841 206.948 -1165.9 ENERGY: 1208400 6415.4457 12205.9751 4963.4938 253.6770 -113115.3070 1128.7491 1.9011 0.0000 35345.5360 -52800.5294 309.6756 -88146.0654 -52616.7528 310.2758 -12054.4608 114.5045 454884.3540 11.5826 11.8725 SMD 1208500 -11.7234 -11.4264 1.60319 0 0 -577.384 PRESSURE: 1208500 -10960.7 -195.97 232.826 -195.97 -11483.6 -260.214 228.039 -260.683 -13337.5 GPRESSURE: 1208500 1023.35 95.1063 134.754 198.95 446.808 -161.781 7.40035 -71.9213 -1265.36 PRESSAVG: 1208500 858.32 67.7251 0.352205 67.7251 438.755 168.079 0.51949 160.345 -1324.08 GPRESSAVG: 1208500 867.691 70.1871 2.35848 63.9876 444.711 173.658 -1.74809 158.602 -1341.19 ENERGY: 1208500 6335.1858 12360.0116 5029.3479 244.7322 -113165.5440 1164.0666 1.5074 0.0000 35235.9041 -52794.7884 308.7151 -88030.6925 -52609.0099 310.2805 -11927.2642 68.2663 454811.0534 -9.0010 -9.5959 SMD 1208600 -11.618 -11.8389 1.44837 0 0 -566.697 PRESSURE: 1208600 -11343.7 -348.094 162.284 -348.094 -11560 104.254 158.531 105.782 -13845.9 GPRESSURE: 1208600 677.611 -270.745 -111.233 -89.1466 464.204 128.845 164.37 21.6129 -1644.53 PRESSAVG: 1208600 702.637 0.332579 -59.0313 0.332579 507.9 44.2917 -60.0248 47.4508 -1323.93 GPRESSAVG: 1208600 697.914 5.06813 -63.2957 0.29009 509.985 50.1183 -52.2226 55.1273 -1319.97 ENERGY: 1208600 6317.5913 12417.5797 4991.5864 245.5036 -112864.7136 939.5489 1.6560 0.0000 35254.1219 -52697.1258 308.8747 -87951.2477 -52513.8234 309.7907 -12249.8670 -167.5707 455529.1159 -37.7970 -37.3559 SMD 1208700 -11.4981 -11.5943 1.52595 0 0 -572.156 PRESSURE: 1208700 -11142 -220.255 22.6818 -220.255 -11543.1 454.744 11.1312 451.17 -13423.8 GPRESSURE: 1208700 1121.19 -213.787 120.798 -64.8062 721.738 162.44 53.0965 204.04 -1089.74 PRESSAVG: 1208700 836.918 32.2755 -70.3267 32.2755 592.686 115.939 -77.1237 111.993 -1322.08 GPRESSAVG: 1208700 832.837 23.4865 -61.4405 24.4002 596.374 114.718 -79.8158 93.1954 -1311.26 ENERGY: 1208700 6430.8816 12240.3796 5031.4670 264.7534 -113334.9804 1470.6590 1.2471 0.0000 35276.4092 -52619.1836 309.0700 -87895.5928 -52437.1731 310.6145 -12036.3093 251.0629 453988.1148 35.8413 39.3158 SMD 1208800 -11.645 -11.5974 1.13306 0 0 -544.928 PRESSURE: 1208800 -11421.4 -43.674 -53.723 -43.674 -12108.8 94.3303 -63.5109 90.6272 -14224.8 GPRESSURE: 1208800 484.628 163.859 -49.6741 159.592 109.793 225.251 -14.1289 42.1439 -1538.24 PRESSAVG: 1208800 867.953 -16.6627 -81.138 -16.6627 474.523 -26.8115 -92.7859 -33.0952 -1303.64 GPRESSAVG: 1208800 872.413 -1.66413 -89.5987 -8.65482 472.201 -33.6661 -99.9277 -32.8097 -1312.97 ENERGY: 1208800 6404.9145 12365.9799 5012.1735 249.8859 -113280.1905 1077.3385 1.1876 0.0000 35481.9416 -52686.7690 310.8707 -88168.7105 -52502.7707 310.7230 -12585.0082 -314.6072 455732.5512 12.9450 10.5469 SMD 1208900 -11.6714 -11.6733 1.06535 0 0 -540.293 PRESSURE: 1208900 -11783.2 127.552 6.82435 127.552 -12076.8 242.205 -5.21113 247.959 -14102.2 GPRESSURE: 1208900 440.39 159.754 94.4038 225.635 238.08 -20.9561 101.484 185.525 -1450.74 PRESSAVG: 1208900 722.298 66.8155 -37.2523 66.8155 514.289 59.4166 -48.5116 61.653 -1283.67 GPRESSAVG: 1208900 722.081 51.4933 -33.9154 68.3331 513.519 68.1793 -39.1376 70.5646 -1283.88 ENERGY: 1208900 6493.9986 12334.8754 5008.7337 253.2811 -113295.7065 1197.4636 1.4261 0.0000 35293.0533 -52712.8746 309.2158 -88005.9279 -52526.9028 310.6451 -12654.0489 -257.4218 455424.4926 -15.6956 -16.0939 SMD 1209000 -11.6885 -11.7199 1.17493 0 0 -547.976 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1209000 -11606.3 -69.2538 16.7706 -69.2538 -11645.7 361.138 6.11933 374.652 -14080.2 GPRESSURE: 1209000 646.666 112.364 -172.285 46.9853 520.233 180.946 -132.197 120.309 -1945.54 PRESSAVG: 1209000 789.053 -16.146 -3.86319 -16.146 551.386 -11.753 -17.5617 -1.42919 -1293.3 GPRESSAVG: 1209000 787.294 -21.6729 -3.11084 -24.1858 555.184 -20.5475 -13.6591 0.564151 -1300.49 TIMING: 1209000 CPU: 28110.4, 0.0232415/step Wall: 28110.4, 0.0232415/step, 30.9306 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1209000 6374.1903 12266.5262 5024.4063 243.2159 -113206.5669 1159.9891 1.1046 0.0000 35287.4773 -52849.6571 309.1669 -88137.1344 -52664.5900 310.0397 -12444.0593 -259.5471 455609.1623 15.7117 13.9957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1209000 WRITING COORDINATES TO DCD FILE AT STEP 1209000 WRITING COORDINATES TO RESTART FILE AT STEP 1209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1209000 FINISHED WRITING RESTART VELOCITIES SMD 1209100 -11.7352 -11.8271 1.27824 0 0 -555.223 PRESSURE: 1209100 -11267 -106.747 275.754 -106.747 -11024 152.405 263.38 160.558 -13617.9 GPRESSURE: 1209100 784.728 49.7301 -6.54611 -22.1626 1056.63 -128.244 -139.558 -75.8397 -1546.43 PRESSAVG: 1209100 671.855 -0.838325 31.8536 -0.838325 576.372 52.4316 20.5684 64.8124 -1208.76 GPRESSAVG: 1209100 672.368 10.1233 37.1629 2.01899 570.003 52.3785 1.49669 61.3442 -1203.41 ENERGY: 1209100 6424.5879 12246.8863 4989.5014 243.9068 -113241.4121 1187.6473 1.0581 0.0000 35241.9250 -52905.8993 308.7678 -88147.8243 -52717.8333 309.3448 -11969.6548 98.3099 454425.8896 13.1549 12.9877 SMD 1209200 -11.8831 -11.6111 1.20131 0 0 -549.948 PRESSURE: 1209200 -11271.5 -190.364 -228.389 -190.364 -11127.9 15.8773 -228.133 7.43964 -13239.3 GPRESSURE: 1209200 787.405 -190.707 -237.794 -98.4265 882.426 40.5826 -320.632 38.455 -1085.42 PRESSAVG: 1209200 639.558 -30.5507 -35.2217 -30.5507 580.299 -30.3325 -40.7056 -33.5277 -1244.32 GPRESSAVG: 1209200 634.356 -30.4325 -32.3106 -28.7875 592.092 -24.3618 -23.2566 -22.3826 -1238.3 ENERGY: 1209200 6434.7047 12246.7021 5006.0108 264.4250 -113166.1072 1142.9558 1.3497 0.0000 35200.5791 -52869.3799 308.4056 -88069.9590 -52689.8357 309.9360 -11879.5788 194.8044 455096.9605 -8.1534 -3.9518 SMD 1209300 -11.3559 -11.5917 1.50017 0 0 -570.781 PRESSURE: 1209300 -11595.9 -49.8414 -326.519 -49.8414 -11319.3 118.276 -333.256 114.579 -12832.9 GPRESSURE: 1209300 761.956 -371.871 -195.435 -36.3684 766.101 93.6815 -227.303 111.121 -730.7 PRESSAVG: 1209300 761.926 -23.2008 6.15477 -23.2008 468.741 9.92956 -0.482173 3.01797 -1231.26 GPRESSAVG: 1209300 773.031 -27.9873 3.7294 -22.9969 467.299 5.62645 -1.83703 -3.46083 -1239.39 ENERGY: 1209300 6397.9984 12206.5603 5074.5034 242.6873 -113589.8038 1410.9531 0.9877 0.0000 35412.7433 -52843.3703 310.2644 -88256.1136 -52665.1522 309.8659 -11916.0287 265.7859 454135.2503 -0.1990 0.3136 SMD 1209400 -11.5966 -11.7208 1.59174 0 0 -577.214 PRESSURE: 1209400 -11479.1 689.8 -526.152 689.8 -12218.3 56.481 -536.941 57.8903 -13393.3 GPRESSURE: 1209400 729.477 546.065 -249.242 486.778 239.731 41.0823 -305.342 -20.4015 -1239.75 PRESSAVG: 1209400 661.144 87.2402 -121.941 87.2402 453.616 63.299 -130.138 67.786 -1242.75 GPRESSAVG: 1209400 660.205 85.0308 -122.296 95.2015 447.189 61.445 -132.989 67.2289 -1241.22 ENERGY: 1209400 6414.4081 12191.9115 4963.4800 251.7929 -113110.1844 1050.9365 1.1402 0.0000 35357.0233 -52879.4920 309.7762 -88236.5153 -52694.5516 309.7663 -12363.5666 -90.1811 455409.0345 -42.6622 -44.6072 SMD 1209500 -11.4351 -11.6218 1.42891 0 0 -565.97 PRESSURE: 1209500 -11666.3 483.823 -269.995 483.823 -11879.3 216.949 -270.18 218.971 -13737.4 GPRESSURE: 1209500 509.917 256.669 -128.786 220.049 593.99 105.907 -108.7 21.371 -1581.51 PRESSAVG: 1209500 715.73 85.9926 -110.197 85.9926 493.637 -68.0425 -117.662 -60.6512 -1161.75 GPRESSAVG: 1209500 715.894 98.5238 -122.773 81.4139 495.983 -55.7566 -117.309 -70.2622 -1157.79 ENERGY: 1209500 6364.2560 12242.7333 5020.8602 239.4747 -112968.4276 1024.2427 0.7954 0.0000 35183.6732 -52892.3920 308.2575 -88076.0652 -52705.1065 309.1237 -12427.6593 -159.1999 455804.0408 15.8712 18.0296 SMD 1209600 -11.6574 -11.5661 1.46897 0 0 -568.823 PRESSURE: 1209600 -11221 46.4681 -10.8089 46.4681 -11238.6 -48.178 -8.04794 -36.5411 -13311.6 GPRESSURE: 1209600 902.961 8.3703 52.7253 108.338 572.062 230.231 148.837 10.8265 -1287.32 PRESSAVG: 1209600 699.572 123.757 15.6781 123.757 606.823 9.57783 14.3481 17.0049 -1274.69 GPRESSAVG: 1209600 693.444 117.858 24.0323 120.442 602.314 8.26388 4.30879 18.126 -1277.02 ENERGY: 1209600 6337.5717 12291.5609 5003.5751 248.1009 -113051.9562 1142.7302 1.6897 0.0000 35147.8445 -52878.8831 307.9436 -88026.7276 -52697.9568 308.5867 -11923.7387 62.5677 456208.5013 10.5677 6.2474 SMD 1209700 -11.7535 -11.5971 1.25517 0 0 -554.037 PRESSURE: 1209700 -11279.2 123.104 -112.737 123.104 -10726.3 87.9056 -101.412 99.0035 -13467.6 GPRESSURE: 1209700 1175.39 94.3098 -102.528 248.228 1364.33 163.009 -226.157 2.3934 -1010.79 PRESSAVG: 1209700 709.644 104.565 -172.9 104.565 594.649 10.3253 -163.21 22.7467 -1271.18 GPRESSAVG: 1209700 718.357 96.6 -171.104 109.351 601.219 14.4465 -160.871 21.9707 -1276.71 ENERGY: 1209700 6326.2012 12199.3036 4999.3105 246.8305 -113439.4376 1414.4358 1.4874 0.0000 35361.0737 -52890.7949 309.8117 -88251.8686 -52696.1505 309.1609 -11824.3503 509.6411 455871.5142 11.0363 14.2894 SMD 1209800 -12.105 -11.6102 1.73554 0 0 -587.482 PRESSURE: 1209800 -11219.1 131.332 -214.259 131.332 -11430 229.969 -207.175 251.605 -13632.9 GPRESSURE: 1209800 998.138 110.974 -130.19 -4.67942 926.28 269.641 -274.696 157.647 -1288.4 PRESSAVG: 1209800 810.569 70.0786 -68.5726 70.0786 492.215 71.0877 -57.5759 87.5005 -1353.37 GPRESSAVG: 1209800 804.819 81.4934 -68.1699 68.2289 486.612 61.6745 -65.3127 93.7798 -1345.19 ENERGY: 1209800 6441.9242 12165.6154 5029.3868 253.0263 -113412.9283 1353.5218 1.1402 0.0000 35237.0474 -52931.2661 308.7251 -88168.3135 -52752.3639 309.4086 -12094.0205 212.0047 456809.4032 -16.8632 -17.9201 SMD 1209900 -11.921 -11.5677 1.67643 0 0 -583.445 PRESSURE: 1209900 -11646.2 428.029 -14.7139 428.029 -12177.2 -54.9845 -0.645223 -37.2924 -13646.2 GPRESSURE: 1209900 616.644 -0.733447 -88.0483 22.9572 104.734 26.5187 109.902 28.0544 -1450.44 PRESSAVG: 1209900 764.919 27.8817 12.0505 27.8817 551.676 70.9055 24.3768 91.6792 -1194.3 GPRESSAVG: 1209900 763.337 26.4573 12.7636 30.9319 552.251 73.3095 35.8176 91.7793 -1197.22 ENERGY: 1209900 6391.6169 12367.2623 5006.3873 235.7587 -113185.7191 1137.9814 1.6554 0.0000 35096.7192 -52948.3380 307.4956 -88045.0571 -52764.7153 309.3149 -12489.8568 -243.0217 457050.5462 40.7652 39.4560 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1210000 -12.1761 -11.4632 1.65196 0 0 -581.815 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1210000 -10896.6 208.536 129.234 208.536 -11182.8 -206.347 128.586 -191.455 -12490.9 GPRESSURE: 1210000 1499.53 4.17061 9.9016 -58.7708 1247.27 -101.458 149.966 -188.333 -385.756 PRESSAVG: 1210000 650.699 18.1237 57.4514 18.1237 415.345 -3.63509 64.0896 13.8156 -1202.38 GPRESSAVG: 1210000 647.695 22.948 52.7406 1.57605 417.134 -2.3047 59.1087 6.31635 -1204.27 TIMING: 1210000 CPU: 28133.6, 0.0232672/step Wall: 28133.6, 0.0232672/step, 30.9582 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210000 6407.5216 12288.2922 4993.2923 250.6848 -113402.2262 1459.0200 0.5485 0.0000 35021.8222 -52981.0446 306.8394 -88002.8668 -52806.2801 308.6123 -11523.4169 787.0140 455680.2954 -45.4465 -46.4811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1210000 WRITING COORDINATES TO DCD FILE AT STEP 1210000 WRITING COORDINATES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART VELOCITIES SMD 1210100 -12.0034 -11.6533 1.55352 0 0 -575.044 PRESSURE: 1210100 -11551.1 176.204 -238.475 176.204 -11873.5 -222.596 -241.75 -211.329 -13133.8 GPRESSURE: 1210100 550.947 104.705 -91.7587 71.8988 326.793 -72.5988 -59.0737 -211.007 -1323.78 PRESSAVG: 1210100 648.759 136.949 44.4492 136.949 474.506 -99.4692 44.3364 -86.56 -1049.73 GPRESSAVG: 1210100 643.894 132.478 57.4983 147.196 464.695 -93.4241 53.9031 -83.9448 -1055.05 ENERGY: 1210100 6387.3299 12239.2234 5012.8909 247.5127 -113287.7066 1136.6376 0.4376 0.0000 35192.3789 -53071.2957 308.3337 -88263.6745 -52881.2505 308.8343 -12186.1391 -148.6792 456094.1113 24.5111 17.8446 SMD 1210200 -11.7866 -11.6295 1.78931 0 0 -591.497 PRESSURE: 1210200 -11210.7 197.34 -99.2543 197.34 -11302.8 4.17948 -96.7027 16.2208 -13359.8 GPRESSURE: 1210200 680.629 -11.2229 70.6903 139.262 826.596 -47.3384 163.635 34.5254 -1160.42 PRESSAVG: 1210200 702.443 -5.91504 -17.1837 -5.91504 435.672 -79.6705 -16.0314 -71.0871 -1183.83 GPRESSAVG: 1210200 701.597 -2.23085 -19.8224 12.3811 442.672 -90.1698 -21.833 -73.3449 -1176.83 ENERGY: 1210200 6376.0299 12234.4051 5010.8112 244.4664 -113435.4877 1293.6537 0.5790 0.0000 35199.5220 -53076.0204 308.3963 -88275.5423 -52890.2884 308.9449 -11957.7822 115.6028 455201.8753 -15.2368 -10.8522 SMD 1210300 -12.2321 -11.5928 1.27276 0 0 -555.677 PRESSURE: 1210300 -11129.9 -150.176 42.1698 -150.176 -11715.9 -615.891 56.2978 -599.143 -13001.8 GPRESSURE: 1210300 833.447 -39.103 138.759 98.0666 515.906 -215.742 47.2019 -287.128 -820.46 PRESSAVG: 1210300 734.508 2.47105 120.963 2.47105 404.7 -65.9421 129.086 -54.3283 -1206.28 GPRESSAVG: 1210300 739.904 -3.33882 122.699 -9.37273 405.78 -59.854 126.81 -52.2378 -1200.11 ENERGY: 1210300 6431.7545 12237.6991 4951.3669 248.4229 -113252.0357 1215.5470 1.1864 0.0000 35104.3902 -53061.6685 307.5628 -88166.0587 -52882.7753 308.5006 -11949.2144 176.2973 456130.6639 -22.3588 -18.1423 SMD 1210400 -11.8332 -11.6994 1.39307 0 0 -564.105 PRESSURE: 1210400 -11475 -402.896 -105.697 -402.896 -12316.8 -42.6605 -97.6842 -25.7573 -13175.9 GPRESSURE: 1210400 458.927 -232.332 -3.06257 -46.3266 160.596 145.247 12.24 14.7212 -1190.4 PRESSAVG: 1210400 698.879 -60.3686 97.0128 -60.3686 486.4 -0.537727 104.388 17.0218 -1002.1 GPRESSAVG: 1210400 708.193 -55.1886 78.8017 -61.1069 486.769 4.11056 115.142 18.2887 -1008.37 ENERGY: 1210400 6371.5406 12079.0641 5034.6254 255.2049 -113165.8114 1112.3209 0.9797 0.0000 35356.4451 -52955.6308 309.7712 -88312.0758 -52767.9464 308.8024 -12322.5744 -190.2913 457001.3434 61.0610 62.1959 SMD 1210500 -11.7556 -11.8613 1.28413 0 0 -556.605 PRESSURE: 1210500 -11231.2 -363.445 -81.0333 -363.445 -11622.3 201.24 -71.9465 217.805 -13509 GPRESSURE: 1210500 1000.98 -179.76 -182.35 -107.212 466.376 317.86 -2.58358 184.441 -1532.24 PRESSAVG: 1210500 668.389 -4.71247 0.556746 -4.71247 525.143 -5.23818 12.9764 11.0932 -1252.92 GPRESSAVG: 1210500 661.04 -11.2995 4.88079 1.58317 527.514 -16.3887 0.819839 11.0634 -1245.36 ENERGY: 1210500 6390.2448 12243.9095 5028.7652 246.4188 -113133.5186 1206.9751 1.6690 0.0000 35045.6253 -52969.9107 307.0480 -88015.5361 -52779.7130 308.2315 -12120.8048 -21.6275 456844.9018 -19.7945 -18.9338 SMD 1210600 -11.6581 -11.8116 1.43208 0 0 -566.954 PRESSURE: 1210600 -11184.7 164.264 248.597 164.264 -12072.9 -742.432 262.578 -727.078 -13429.4 GPRESSURE: 1210600 924.837 106.029 138.501 115.936 217.132 -480.137 184.601 -582.239 -1361.03 PRESSAVG: 1210600 685.692 -2.52242 15.1227 -2.52242 513.638 -118.287 23.2423 -99.7629 -1117.96 GPRESSAVG: 1210600 688.666 4.9233 13.1488 -1.61903 511.064 -111.649 20.8901 -106.232 -1131.81 ENERGY: 1210600 6476.6028 12192.6212 5023.3570 269.3342 -113153.4434 1019.5344 2.0462 0.0000 35246.5759 -52923.3717 308.8086 -88169.9476 -52737.4758 309.3049 -12229.0174 -73.0202 457000.5107 27.1227 22.6401 SMD 1210700 -11.7565 -11.7634 1.352 0 0 -561.46 PRESSURE: 1210700 -11931 -118.593 -167.667 -118.593 -11568.1 -190.949 -155.78 -175.797 -13511.1 GPRESSURE: 1210700 507.706 -164.198 -144.87 47.728 652.728 -41.6117 -178.56 -177.55 -1367.76 PRESSAVG: 1210700 757.019 36.0378 -36.1579 36.0378 519.834 -148.362 -19.8918 -134.173 -1245.8 GPRESSAVG: 1210700 757.104 24.7063 -33.4997 29.3561 516.939 -148.32 -10.7888 -127.511 -1246.44 ENERGY: 1210700 6430.5597 12077.2591 4995.2107 246.1359 -113513.8407 1410.6350 1.4628 0.0000 35425.8528 -52926.7249 310.3793 -88352.5776 -52740.2486 309.7304 -12336.7547 -69.1091 454834.0972 10.3505 9.2001 SMD 1210800 -11.8606 -11.4351 1.44659 0 0 -568.101 PRESSURE: 1210800 -11114 -21.982 550.877 -21.982 -11074.1 -177.003 566.601 -168.475 -13556.7 GPRESSURE: 1210800 927.535 -144.235 253.803 -46.9125 935.072 -71.4981 434.973 -95.3245 -1354.06 PRESSAVG: 1210800 829.83 -28.3196 -6.99455 -28.3196 469.203 -126.348 6.64093 -110.658 -1204.95 GPRESSAVG: 1210800 825.899 -22.98 -7.08495 -27.8214 468.814 -133.376 0.971347 -116.27 -1205.28 ENERGY: 1210800 6443.2565 12243.7157 4978.3827 238.6809 -113172.6386 1275.9100 1.7278 0.0000 35176.0058 -52814.9592 308.1903 -87990.9650 -52630.1322 309.4158 -11914.9121 169.5159 456675.0810 31.3616 29.8096 SMD 1210900 -11.8074 -11.8696 1.34341 0 0 -561.002 PRESSURE: 1210900 -11363.2 390.779 133.391 390.779 -11027.5 4.71495 151.878 13.7102 -13591.5 GPRESSURE: 1210900 727.204 259.969 -100.155 233.71 770.922 46.0257 145.477 55.5666 -1571.47 PRESSAVG: 1210900 646.937 70.1461 24.2986 70.1461 618.977 -22.6955 40.6037 -13.1298 -1234.97 GPRESSAVG: 1210900 646.895 63.5455 28.0002 62.834 624.193 -14.7362 45.4892 1.05107 -1227.08 ENERGY: 1210900 6347.4950 12118.8924 5031.8495 260.0440 -113062.7525 1147.7626 1.0589 0.0000 35328.2636 -52827.3866 309.5243 -88155.6502 -52644.1466 309.5889 -11994.0801 -24.4485 456744.6129 10.3165 14.6687 SMD 1211000 -11.5479 -11.8114 2.19531 0 0 -620.26 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1211000 -11605.7 131.251 244.22 131.251 -11457.7 284.292 260.339 289.986 -13686.5 GPRESSURE: 1211000 477.138 -38.8787 58.0002 -156.713 870.444 134.737 145.435 -37.6686 -1511.46 PRESSAVG: 1211000 596.65 74.0342 31.6603 74.0342 589.741 -44.3172 48.9422 -35.6907 -1283.47 GPRESSAVG: 1211000 601.625 82.1197 23.7382 81.3896 596.361 -39.4953 43.387 -50.1271 -1290.93 TIMING: 1211000 CPU: 28156.8, 0.0231836/step Wall: 28156.8, 0.0231836/step, 30.8407 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1211000 6457.9257 12173.9029 5000.3027 235.6936 -113345.5717 1290.9515 0.5879 0.0000 35317.4063 -52868.8010 309.4291 -88186.2074 -52679.2687 308.9250 -12249.9724 -54.6268 456547.3763 -32.3588 -30.9821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1211000 WRITING COORDINATES TO DCD FILE AT STEP 1211000 WRITING COORDINATES TO RESTART FILE AT STEP 1211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1211000 FINISHED WRITING RESTART VELOCITIES SMD 1211100 -11.9696 -11.7641 2.03482 0 0 -609.179 PRESSURE: 1211100 -11798.8 221.744 411.02 221.744 -12057.7 -144.74 412.859 -138.015 -13317.9 GPRESSURE: 1211100 676.441 95.8997 250.472 -103.178 210.28 -40.6921 228.391 -149.606 -1215.04 PRESSAVG: 1211100 728.012 30.7822 134.996 30.7822 593.734 -82.1747 144.327 -77.7297 -1318.03 GPRESSAVG: 1211100 728.893 27.7911 137.917 28.0939 596.013 -92.9684 154.893 -72.1707 -1311.46 ENERGY: 1211100 6434.1356 12272.6804 5003.5365 252.4397 -113248.7097 1149.2601 1.1497 0.0000 35290.0972 -52845.4105 309.1899 -88135.5077 -52649.4942 309.5837 -12391.4547 -109.4411 457196.3654 1.2375 4.4823 SMD 1211200 -11.8709 -11.7277 1.81414 0 0 -593.916 PRESSURE: 1211200 -12003.2 203.184 224.077 203.184 -11758.4 -287.097 235.028 -279.91 -13025.4 GPRESSURE: 1211200 246.211 126.692 105.406 -59.2064 480.122 -59.3134 196.31 -93.4801 -1128.71 PRESSAVG: 1211200 721.993 109.293 167.002 109.293 576.416 -34.4707 172.411 -28.8385 -1284.52 GPRESSAVG: 1211200 724.23 102.458 169.506 110.281 575.723 -30.7875 169.305 -28.4823 -1288.16 ENERGY: 1211200 6411.0290 12247.8474 4978.4865 259.3899 -113080.5859 1144.0358 1.8735 0.0000 35138.1973 -52899.7263 307.8590 -88037.9237 -52722.2741 309.2381 -12262.3308 -134.1263 457051.1056 4.6308 3.9298 SMD 1211300 -11.9126 -11.789 1.15204 0 0 -547.984 PRESSURE: 1211300 -11867.5 -75.0847 202.5 -75.0847 -11880.9 208.406 212.032 210.338 -13610.6 GPRESSURE: 1211300 559.146 -52.121 -38.3258 -141.427 566.851 216.098 232.604 216.216 -1520.21 PRESSAVG: 1211300 699.555 63.2458 131.029 63.2458 498.311 -55.4684 142.362 -53.0589 -1162.52 GPRESSAVG: 1211300 693.739 85.5469 129.329 56.056 490.112 -60.401 143.505 -38.5367 -1159.18 ENERGY: 1211300 6462.2928 12183.0955 5003.2611 226.5759 -113142.0683 1235.3145 1.9545 0.0000 35194.7901 -52834.7840 308.3549 -88029.5741 -52652.8672 308.9916 -12452.9828 -131.4056 457579.4863 11.7821 8.2243 SMD 1211400 -11.675 -11.2684 1.46355 0 0 -569.696 PRESSURE: 1211400 -10770.6 -295.176 415.625 -295.176 -11653.8 -123.453 422.009 -115.882 -13045.2 GPRESSURE: 1211400 1162.9 -52.6934 277.13 -188.609 713.908 1.12682 226.684 23.4513 -1137.12 PRESSAVG: 1211400 767.281 71.8279 197.319 71.8279 410.54 46.8377 201.872 53.1897 -1115.06 GPRESSAVG: 1211400 767.295 57.4093 193.485 90.6305 411.968 43.0387 195.216 37.6024 -1119.21 ENERGY: 1211400 6381.4701 12322.4354 5015.6524 234.3202 -113081.0838 1126.0128 1.0144 0.0000 35109.2331 -52890.9455 307.6053 -88000.1786 -52702.5058 308.8778 -11823.1923 246.5619 457385.9020 20.9212 20.0164 SMD 1211500 -11.4707 -11.4827 1.62762 0 0 -581.166 PRESSURE: 1211500 -11012.6 -59.6811 390.344 -59.6811 -11750.2 -465.335 382.727 -445.575 -13037.3 GPRESSURE: 1211500 851.101 61.9709 159.276 282.959 687.975 -326.787 300.376 -278.441 -924.777 PRESSAVG: 1211500 753.677 116.644 158.549 116.644 440.322 -154.814 158.799 -142.979 -1132.02 GPRESSAVG: 1211500 746.189 116.297 160.958 113.142 438.234 -153.133 160.897 -131.024 -1126.88 ENERGY: 1211500 6390.0676 12310.5833 4997.4832 244.1742 -113419.6477 1389.6476 1.1022 0.0000 35181.0179 -52905.5718 308.2342 -88086.5897 -52720.3952 308.8318 -11933.4118 204.7662 456442.6267 20.6597 19.1810 SMD 1211600 -11.9021 -11.6652 1.51729 0 0 -573.569 PRESSURE: 1211600 -11358.3 158.202 -63.647 158.202 -11346.9 -264.755 -67.1566 -248.187 -13330.2 GPRESSURE: 1211600 673.83 292.303 -128.274 355.578 621.899 -18.3922 -14.3515 284.009 -1146.13 PRESSAVG: 1211600 752.335 58.8545 72.1671 58.8545 458.94 -58.5011 69.5932 -39.4312 -1236.63 GPRESSAVG: 1211600 759.739 58.595 76.0643 44.2337 453.666 -59.6388 67.8 -42.5174 -1237.13 ENERGY: 1211600 6436.9433 12190.5370 5030.9035 254.4143 -113158.4815 1180.3221 0.5319 0.0000 35134.8626 -52929.9668 307.8298 -88064.8294 -52749.4865 309.5408 -12011.8299 49.8668 457404.9439 -8.4503 -7.9072 SMD 1211700 -11.7005 -11.6954 1.72944 0 0 -588.379 PRESSURE: 1211700 -11247 -84.9255 309.758 -84.9255 -11837.7 -96.3975 311.967 -80.6234 -13214.2 GPRESSURE: 1211700 682.744 -81.6756 233.548 -77.7791 177.605 214.573 219.038 152.142 -982.927 PRESSAVG: 1211700 621.007 130.754 112.556 130.754 534.63 -23.0437 109.395 -7.00206 -1175.73 GPRESSAVG: 1211700 616.116 129.018 103.235 144.722 538.829 -24.7141 110.747 -18.0144 -1169.84 ENERGY: 1211700 6398.6899 12234.8666 5011.3731 244.2112 -113627.5347 1320.5406 0.9893 0.0000 35479.7176 -52937.1463 310.8512 -88416.8639 -52747.7333 309.5491 -12099.6248 -40.8591 455869.5959 -6.6980 -4.9642 SMD 1211800 -11.6878 -11.5536 1.47736 0 0 -570.934 PRESSURE: 1211800 -11099.7 313.298 -65.9449 313.298 -11688.6 240.551 -62.2688 245.807 -13100.2 GPRESSURE: 1211800 869.411 258.265 -155.486 335.982 205.667 309.788 -143.884 141.3 -871.045 PRESSAVG: 1211800 660.055 152.374 180.482 152.374 563.713 73.676 186.713 77.4218 -1258.17 GPRESSAVG: 1211800 670.462 148.945 181.942 148.839 565.908 82.5138 176.119 80.8747 -1262.51 ENERGY: 1211800 6437.4548 12206.4100 4988.9860 244.3686 -113150.8152 1086.0577 0.2425 0.0000 35272.4581 -52914.8375 309.0353 -88187.2956 -52726.0684 309.3916 -11962.8030 68.0109 456202.4692 -11.4658 -8.7142 SMD 1211900 -11.8131 -11.4008 1.63759 0 0 -582.136 PRESSURE: 1211900 -11434.4 139.928 458.371 139.928 -11879.5 151.923 467.712 158.127 -13570.9 GPRESSURE: 1211900 436.293 175.762 190.569 181.588 133.43 127.716 200.586 36.2677 -1459.47 PRESSAVG: 1211900 826.845 84.2855 133.903 84.2855 473.641 195.417 142.062 203.149 -1226.13 GPRESSAVG: 1211900 813.318 100.176 142.023 71.8925 477.027 194.545 131.958 197.336 -1221.73 ENERGY: 1211900 6458.3564 12075.8980 5000.5928 240.4425 -113115.4764 1028.7323 0.8302 0.0000 35394.8627 -52915.7615 310.1078 -88310.6243 -52724.5909 309.0199 -12294.9585 -296.5840 456367.2779 24.7859 22.8703 SMD 1212000 -11.6286 -11.3824 1.3015 0 0 -558.854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1212000 -11567.9 127.376 402.775 127.376 -11309.4 -39.1568 414.048 -30.8681 -13639.8 GPRESSURE: 1212000 754.769 106.707 101.972 109.501 643.822 -66.7956 21.1814 -33.3918 -1398.76 PRESSAVG: 1212000 682.709 160.758 83.1834 160.758 619.791 59.2239 96.7407 65.4653 -1194.86 GPRESSAVG: 1212000 698.407 154.42 83.2328 158.908 625.371 57.2737 111.575 77.1241 -1199.19 TIMING: 1212000 CPU: 28180.1, 0.0233178/step Wall: 28180.1, 0.0233178/step, 31.0127 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1212000 6376.7103 12086.0520 5014.2290 244.7010 -112884.1687 1133.8521 1.1364 0.0000 35166.3212 -52861.1668 308.1054 -88027.4880 -52675.0426 309.0247 -12172.3973 -0.0551 456598.9767 35.8804 41.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1212000 WRITING COORDINATES TO DCD FILE AT STEP 1212000 WRITING COORDINATES TO RESTART FILE AT STEP 1212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1212000 FINISHED WRITING RESTART VELOCITIES SMD 1212100 -11.1999 -11.2827 1.45706 0 0 -569.732 PRESSURE: 1212100 -11384.6 191.312 -5.23778 191.312 -11276.5 179.921 -1.14823 185.68 -13547.8 GPRESSURE: 1212100 1202.93 237.792 -31.269 0.632172 678.579 252.111 -210.067 43.2261 -1338.78 PRESSAVG: 1212100 808.939 123.314 -3.30317 123.314 504.86 55.5964 6.54804 61.2005 -1370.42 GPRESSAVG: 1212100 797.042 122.375 -6.11044 129.145 509.22 64.1696 8.57359 49.8871 -1375.3 ENERGY: 1212100 6383.4177 12199.1314 5022.4614 258.5229 -113065.8597 1154.6799 2.4286 0.0000 35194.0262 -52851.1916 308.3482 -88045.2178 -52670.1142 309.0677 -12069.6384 180.9090 455873.5694 -18.8726 -23.0110 SMD 1212200 -11.4473 -11.3976 1.1705 0 0 -549.892 PRESSURE: 1212200 -11485.4 -269.992 -100.049 -269.992 -11452.5 362.742 -106.68 368.319 -13431.8 GPRESSURE: 1212200 1050.84 -209.143 -81.8197 -40.4856 732.694 297.739 -120.275 200.941 -1377.42 PRESSAVG: 1212200 695.974 43.9382 20.4907 43.9382 554.321 179.502 20.2274 184.421 -1229.54 GPRESSAVG: 1212200 700.421 50.7911 30.8376 55.5767 546.497 160.926 18.5645 196.559 -1225.05 ENERGY: 1212200 6463.6536 12223.1599 5027.3535 227.7593 -113187.0949 1247.5034 0.5753 0.0000 35127.1712 -52869.9186 307.7624 -87997.0898 -52679.8141 308.8316 -12123.2337 135.3744 454527.1749 6.9172 7.2885 LDB: ============= START OF LOAD BALANCING ============== 28229.2 LDB: ============== END OF LOAD BALANCING =============== 28229.2 SMD 1212300 -11.4463 -11.4262 1.05626 0 0 -542.024 PRESSURE: 1212300 -11766.7 -5.18526 118.257 -5.18526 -12097.2 -195.658 114.771 -193.771 -13313.1 GPRESSURE: 1212300 533.891 148.574 -24.4227 127.277 258.653 -78.6803 95.4874 37.4357 -1383.25 PRESSAVG: 1212300 671.119 -41.5987 84.8176 -41.5987 533.559 166.173 75.856 169.008 -1251.31 GPRESSAVG: 1212300 668.552 -46.9528 77.2796 -44.108 535.845 181.562 83.1415 153.134 -1255.57 ENERGY: 1212300 6468.0158 12142.4148 5074.7133 261.8553 -113067.4677 978.5251 0.2267 0.0000 35344.0022 -52797.7145 309.6622 -88141.7167 -52603.9789 309.8858 -12392.3223 -196.9011 455810.8232 -15.5426 -17.0590 LDB: ============= START OF LOAD BALANCING ============== 28231.5 LDB: TIME 28231.5 LOAD: AVG 1.54294 MAX 1.586 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2592 LDB: TIME 28231.5 LOAD: AVG 1.54294 MAX 1.586 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2592 LDB: ============== END OF LOAD BALANCING =============== 28231.5 SMD 1212400 -11.5667 -11.5149 1.69992 0 0 -586.814 PRESSURE: 1212400 -11851.6 -111.274 -46.6614 -111.274 -11330.4 117.246 -49.0548 120.159 -13117.5 GPRESSURE: 1212400 680.043 -122.95 62.2644 -148.045 1072.55 184.168 -15.9328 196.331 -993.136 PRESSAVG: 1212400 595.847 54.8296 63.6059 54.8296 534.966 43.646 66.4829 40.584 -1174.45 GPRESSAVG: 1212400 595.072 44.4219 61.3774 52.5251 528.625 33.4118 63.6599 52.1747 -1173.85 ENERGY: 1212400 6430.9919 12262.8814 5024.8084 234.3981 -112988.9552 1094.3482 0.7615 0.0000 35160.6332 -52780.1326 308.0556 -87940.7658 -52596.5753 308.9528 -12099.8394 253.1525 456294.0060 -14.5447 -16.7189 SMD 1212500 -11.4888 -11.6095 1.28929 0 0 -558.353 PRESSURE: 1212500 -12332 -12.5293 -78.1597 -12.5293 -11836.8 162.302 -75.6864 164.683 -13807.5 GPRESSURE: 1212500 519.995 -120.476 -16.8504 70.0007 577.919 88.4591 -105.563 244.331 -1522.45 PRESSAVG: 1212500 623.717 41.1013 58.3962 41.1013 511.55 125.121 56.2622 130.741 -1176.94 GPRESSAVG: 1212500 626.745 45.0485 52.9972 42.9634 506.583 130.271 51.9543 126.379 -1171.01 ENERGY: 1212500 6403.5857 12143.7237 5031.8352 254.6762 -113213.5164 1244.2487 0.4996 0.0000 35353.3356 -52781.6117 309.7439 -88134.9473 -52582.9161 309.1430 -12658.7788 -141.5104 455956.6131 -13.8899 -12.5610 SMD 1212600 -11.7263 -11.2777 1.66912 0 0 -584.813 PRESSURE: 1212600 -11387.1 35.3929 152.254 35.3929 -11050.3 305.719 153.902 304.059 -13199.1 GPRESSURE: 1212600 958.138 70.1882 -16.4754 25.5662 887.669 132.69 106.275 80.4962 -1135.69 PRESSAVG: 1212600 694.895 76.8513 80.7665 76.8513 551.102 46.0973 82.9059 43.1475 -1200.68 GPRESSAVG: 1212600 686.09 81.4035 89.9476 69.3397 550.334 39.1876 85.1903 41.3845 -1200.28 ENERGY: 1212600 6310.7351 12361.5364 5061.9211 254.0057 -113510.1871 1428.6512 0.4407 0.0000 35313.1028 -52779.7941 309.3914 -88092.8970 -52594.9149 309.4050 -11878.8333 236.7043 456092.6423 15.1054 12.0495 SMD 1212700 -11.7394 -11.6028 1.49505 0 0 -572.788 PRESSURE: 1212700 -11521.1 -100.987 305.673 -100.987 -11493.7 298.612 299.961 287.23 -13144 GPRESSURE: 1212700 753.733 97.712 256.693 -86.3519 532.306 -99.0234 288.653 203.877 -1204.42 PRESSAVG: 1212700 688.4 -47.1258 156.477 -47.1258 526.453 200.912 156.443 194.144 -1304.35 GPRESSAVG: 1212700 694.979 -54.6385 153.628 -28.8674 525.595 206.117 156.589 191.928 -1311.58 ENERGY: 1212700 6421.1557 12084.6263 5070.9946 234.1640 -113533.1825 1453.1740 1.2434 0.0000 35367.5363 -52900.2882 309.8684 -88267.8245 -52707.4893 309.1119 -12052.9432 27.2063 455540.2885 -29.8314 -30.3364 SMD 1212800 -12.0631 -11.492 1.51972 0 0 -574.572 PRESSURE: 1212800 -11141.6 -228.998 13.3032 -228.998 -11740.1 26.2364 6.58442 32.5689 -13808.9 GPRESSURE: 1212800 758.193 -24.6054 142.381 -94.2208 495.795 -47.2749 114.667 106.896 -1583.2 PRESSAVG: 1212800 818.844 -41.9969 109.229 -41.9969 573.005 69.8271 100.801 69.3889 -1335.37 GPRESSAVG: 1212800 819.493 -36.9986 104.473 -56.3123 578.755 72.5033 99.35 86.162 -1327.59 ENERGY: 1212800 6420.3012 12176.3311 5083.5046 225.7373 -113151.9450 1138.9314 1.1300 0.0000 35156.4087 -52949.6006 308.0186 -88106.0094 -52763.8319 309.1195 -12230.2318 -109.7386 456159.9825 18.8267 23.5512 SMD 1212900 -11.8585 -11.3581 1.60757 0 0 -580.745 PRESSURE: 1212900 -11245.8 -103.951 -3.45964 -103.951 -11209.9 239.948 -9.22415 241.248 -13132 GPRESSURE: 1212900 841.777 43.2112 76.1966 -69.3789 773.318 -32.8307 -76.342 -1.34204 -880.198 PRESSAVG: 1212900 673.93 8.42828 152.074 8.42828 533.483 20.9434 147.912 22.7838 -1176.79 GPRESSAVG: 1212900 671.381 18.0589 147.911 11.5864 535.37 19.7963 140.268 10.5554 -1175.34 ENERGY: 1212900 6476.1038 12180.6799 5039.4865 257.8298 -113507.7572 1449.5995 0.9456 0.0000 35215.7450 -52887.3671 308.5385 -88103.1120 -52704.1471 308.9056 -11862.5793 244.9656 455543.7642 10.2078 10.4708 SMD 1213000 -11.8697 -11.74 1.19404 0 0 -552.083 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1213000 -11794.7 11.8411 185.873 11.8411 -11856.7 86.6112 182.407 87.9327 -13173.1 GPRESSURE: 1213000 401.645 126.181 166.449 72.2794 403.715 14.8267 -145.901 101.566 -1061.38 PRESSAVG: 1213000 739.898 -47.3132 73.5667 -47.3132 465.139 20.2452 68.6749 23.1051 -1229.57 GPRESSAVG: 1213000 751.55 -54.3702 75.2238 -53.6922 466.824 20.264 82.5021 30.335 -1239.39 TIMING: 1213000 CPU: 28203.5, 0.0233798/step Wall: 28203.5, 0.0233798/step, 31.0887 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1213000 6560.9578 12252.4702 5048.0492 242.1075 -113319.7023 1145.8464 0.7002 0.0000 35111.2618 -52958.3091 307.6230 -88069.5709 -52778.9892 309.4614 -12274.8259 -85.3411 455515.2008 -8.1783 -7.0067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1213000 WRITING COORDINATES TO DCD FILE AT STEP 1213000 WRITING COORDINATES TO RESTART FILE AT STEP 1213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1213000 FINISHED WRITING RESTART VELOCITIES SMD 1213100 -11.6826 -11.5985 1.9882 0 0 -607.33 PRESSURE: 1213100 -11229.8 154.896 131.787 154.896 -11653.3 230.45 135.364 232.886 -13361.7 GPRESSURE: 1213100 1212.68 -211.477 201.946 139.834 773.656 23.753 105.339 264.638 -1203.5 PRESSAVG: 1213100 730.324 -58.6549 177.596 -58.6549 577.694 55.2602 180.168 51.3026 -1264.25 GPRESSAVG: 1213100 726.618 -50.7466 186.527 -52.3937 581.394 62.3945 175.924 44.1348 -1260.3 ENERGY: 1213100 6410.3503 12260.8158 5063.8971 238.5650 -113229.6766 1201.4574 1.2169 0.0000 35140.5727 -52912.8014 307.8798 -88053.3741 -52729.3034 309.1288 -12081.6002 260.9441 456135.6146 14.5901 15.9032 SMD 1213200 -12.0424 -11.6007 1.51064 0 0 -574.219 PRESSURE: 1213200 -11573.1 136.061 382.134 136.061 -12000.4 309.372 387.434 307.632 -13559.5 GPRESSURE: 1213200 809.99 2.63473 268.012 -159.144 473.318 99.0862 48.8386 366.194 -1087.51 PRESSAVG: 1213200 686.611 -80.1542 70.4616 -80.1542 537.526 66.1927 76.5553 69.4898 -1217.94 GPRESSAVG: 1213200 682.551 -81.7306 65.9722 -85.3925 532.987 62.0087 81.7708 74.6067 -1218.97 ENERGY: 1213200 6412.3293 12224.5864 5027.7907 237.7773 -113292.6933 1269.5341 0.9977 0.0000 35226.9293 -52892.7485 308.6364 -88119.6778 -52702.7724 309.3510 -12377.6329 65.2674 455875.0980 2.0657 -1.1423 SMD 1213300 -11.6686 -11.409 1.47756 0 0 -571.99 PRESSURE: 1213300 -11688.3 -116.092 287.331 -116.092 -11915.7 82.8908 296.191 77.7722 -13517 GPRESSURE: 1213300 861.972 52.0955 307.654 -36.8661 332.985 -24.5968 97.377 149.968 -1279.63 PRESSAVG: 1213300 732.546 -44.8314 84.6799 -44.8314 494.267 123.392 90.3882 119.381 -1231.42 GPRESSAVG: 1213300 733.562 -45.0402 85.328 -41.6447 486.512 119.922 83.8172 113.957 -1224.25 ENERGY: 1213300 6390.3394 12264.6438 5044.6116 239.2212 -113240.7087 1200.7074 1.3976 0.0000 35162.7904 -52936.9974 308.0745 -88099.7878 -52746.3526 309.6285 -12373.6634 -28.2232 456092.6868 -1.5346 -1.3904 SMD 1213400 -11.7972 -11.5408 1.24562 0 0 -555.944 PRESSURE: 1213400 -11296.8 11.0046 -71.073 11.0046 -11491.6 23.0873 -68.3152 11.6207 -12824.1 GPRESSURE: 1213400 838.511 169.739 65.5709 -7.26687 492.415 51.1627 123.033 165.703 -867.629 PRESSAVG: 1213400 737.196 -9.67476 161.605 -9.67476 434.991 62.5843 169.162 55.4344 -1220.32 GPRESSAVG: 1213400 734.21 -8.41208 152.373 -13.479 439.418 54.0774 170.954 65.7333 -1229.72 ENERGY: 1213400 6374.0281 12136.6289 4991.7035 246.6421 -113542.2596 1375.6202 2.0231 0.0000 35488.2146 -52927.3991 310.9257 -88415.6137 -52734.3199 310.1660 -11870.8181 154.4323 454518.8497 -16.0454 -18.6973 SMD 1213500 -12.057 -11.7618 1.39436 0 0 -566.348 PRESSURE: 1213500 -11258.3 36.0973 -48.2423 36.0973 -11192.6 -9.59843 -56.8896 -11.465 -13200.7 GPRESSURE: 1213500 608.072 -48.4574 -120.011 -13.1827 661.893 231.477 -53.6314 226.148 -1124.6 PRESSAVG: 1213500 722.973 50.0938 230.235 50.0938 471.249 54.1649 230.769 52.7326 -1129.22 GPRESSAVG: 1213500 722.952 48.8541 248.157 46.9176 461.099 61.0455 222.827 42.1421 -1119.02 ENERGY: 1213500 6411.3663 12167.4415 5033.6714 246.8460 -113375.2896 1326.1522 1.9251 0.0000 35185.0513 -53002.8356 308.2695 -88187.8870 -52817.7661 309.6768 -11883.8665 48.4534 455354.9219 21.6665 21.6763 SMD 1213600 -11.8117 -11.6391 1.31531 0 0 -560.925 PRESSURE: 1213600 -11980.9 -158.671 165.492 -158.671 -12247 -24.5042 156.427 -28.9812 -13008.9 GPRESSURE: 1213600 218.424 -31.2402 173.297 -163.628 225.484 -43.3333 142.501 -186.542 -1156.09 PRESSAVG: 1213600 646.687 60.7763 74.6168 60.7763 453.064 -15.519 67.3002 -20.0466 -1064.84 GPRESSAVG: 1213600 660.079 49.9466 68.6776 77.0049 467.988 -2.12559 78.1342 -22.625 -1081.75 ENERGY: 1213600 6395.1180 12318.1170 4943.5896 245.4598 -113237.9617 1004.1237 1.9653 0.0000 35326.2726 -53003.3157 309.5068 -88329.5882 -52811.7409 308.9428 -12412.2509 -237.3935 455349.3700 11.6372 15.4381 SMD 1213700 -11.8612 -11.4725 0.913827 0 0 -533.1 PRESSURE: 1213700 -11219.7 -281.865 16.7864 -281.865 -11857.7 127.451 -0.837685 125.386 -13446.7 GPRESSURE: 1213700 774.117 -248.745 40.2176 -71.3653 256.343 83.3663 105.02 -12.1216 -1332.98 PRESSAVG: 1213700 740.652 -41.8621 57.2083 -41.8621 438.861 -73.8002 45.0532 -74.8982 -1097.81 GPRESSAVG: 1213700 737.478 -34.8908 53.3191 -52.9614 438.037 -84.7871 44.4666 -70.2035 -1090.57 ENERGY: 1213700 6357.4088 12232.4372 5009.0309 260.0917 -113152.8809 1182.7777 2.5876 0.0000 35134.0607 -52974.4862 307.8228 -88108.5469 -52788.4840 309.7097 -12174.6799 -100.8390 454625.2815 27.2330 28.3135 SMD 1213800 -11.4933 -11.4851 1.20367 0 0 -553.308 PRESSURE: 1213800 -11307.5 258.577 115.668 258.577 -11997.1 -116.898 96.4209 -119.25 -13056.7 GPRESSURE: 1213800 864.71 297.369 158.983 223.404 674.739 54.2735 287.606 17.0881 -890.664 PRESSAVG: 1213800 809.32 -9.37539 204.778 -9.37539 474.966 75.6207 185.795 74.6962 -1301.45 GPRESSAVG: 1213800 804.832 -12.9054 208.383 -2.16229 473.081 80.5738 169.598 76.9873 -1298 ENERGY: 1213800 6391.5709 12146.3880 5070.1184 239.6950 -113340.9946 1143.6726 2.0864 0.0000 35494.7942 -52852.6692 310.9833 -88347.4634 -52665.4109 309.4283 -12120.4584 216.2618 453960.7144 -5.7207 -6.6958 SMD 1213900 -11.6223 -11.3545 1.06603 0 0 -543.814 PRESSURE: 1213900 -11461.4 94.1617 200.046 94.1617 -11586.6 11.103 187.267 12.9083 -13345.7 GPRESSURE: 1213900 1216.75 22.0907 -90.9609 134.667 790.683 44.8349 173.874 61.6769 -1175.18 PRESSAVG: 1213900 789.974 26.4936 60.0567 26.4936 534.533 17.6811 49.5253 13.6989 -1331.66 GPRESSAVG: 1213900 790.493 29.8558 58.2909 13.6933 530.648 15.5876 59.6736 17.4295 -1336.79 ENERGY: 1213900 6398.8515 12242.4216 4962.1619 249.5379 -113387.1701 1375.9801 2.1193 0.0000 35384.9258 -52771.1720 310.0207 -88156.0978 -52583.6980 310.4422 -12131.2204 277.4189 454249.5958 -2.3846 -5.2150 SMD 1214000 -11.6271 -11.7592 1.37913 0 0 -565.637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1214000 -11364.2 -392.999 577.828 -392.999 -11116.5 -66.0549 573.274 -69.0045 -13091.9 GPRESSURE: 1214000 1020.1 -18.8836 524.432 -141.069 982.018 16.3351 321.486 -35.8696 -1102.61 PRESSAVG: 1214000 889.271 -10.259 136.347 -10.259 525.918 149.135 128.001 151.673 -1342.97 GPRESSAVG: 1214000 888.203 -8.1051 140.994 -10.1682 520.138 148.298 129.339 145.854 -1332.65 TIMING: 1214000 CPU: 28226.9, 0.0234301/step Wall: 28226.9, 0.0234301/step, 31.1491 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1214000 6349.5313 12252.6738 5006.8305 247.8478 -113126.9773 1258.6990 3.2798 0.0000 35246.2145 -52761.9006 308.8054 -88008.1150 -52568.9754 309.9378 -11857.5129 299.8353 455186.0456 24.0719 25.2298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1214000 WRITING COORDINATES TO DCD FILE AT STEP 1214000 WRITING COORDINATES TO RESTART FILE AT STEP 1214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1214000 FINISHED WRITING RESTART VELOCITIES SMD 1214100 -12.0165 -11.0273 1.29554 0 0 -559.899 PRESSURE: 1214100 -11322.1 -197.059 5.76624 -197.059 -12151.5 335.559 4.48492 334.069 -14060.6 GPRESSURE: 1214100 757.08 37.0033 14.3811 -145.487 40.0666 215.168 -136.268 311.092 -2022.73 PRESSAVG: 1214100 816.375 39.9805 122.784 39.9805 499.453 75.0794 117.65 74.8221 -1335.73 GPRESSAVG: 1214100 812.566 42.7354 116.053 54.6601 502.033 72.359 124.689 76.297 -1336.85 ENERGY: 1214100 6478.1797 12218.4898 5024.3621 244.6953 -113207.8288 1138.4411 1.9998 0.0000 35410.1753 -52691.4858 310.2419 -88101.6611 -52499.7380 309.5600 -12511.3842 -408.5268 455083.6433 -6.6330 -7.4169 SMD 1214200 -11.8183 -11.4815 1.666 0 0 -585.708 PRESSURE: 1214200 -10859.8 -220.812 216.186 -220.812 -11787.3 76.775 222.803 70.3265 -13401.2 GPRESSURE: 1214200 1326.8 -298.428 51.7289 -97.3876 493.027 -28.7303 62.2234 -61.6159 -1134.41 PRESSAVG: 1214200 828.492 3.84936 105.148 3.84936 561.911 20.1513 105.875 14.3496 -1395.42 GPRESSAVG: 1214200 830.803 2.87977 115.979 -3.15298 561.503 24.4636 97.0749 4.06372 -1397.56 ENERGY: 1214200 6449.0638 12106.2129 5007.2949 237.8869 -113173.4202 1137.3975 2.3491 0.0000 35497.7061 -52735.5090 311.0088 -88233.2152 -52555.6040 310.3275 -12016.1032 228.4725 454888.4622 -1.6710 -1.7496 SMD 1214300 -11.5163 -10.9877 1.47774 0 0 -572.698 PRESSURE: 1214300 -11445.4 -374.015 -148.218 -374.015 -12572.6 -117.507 -152.975 -121.412 -13545.6 GPRESSURE: 1214300 488.172 -181.421 9.53339 -106.977 -130.23 7.89228 91.1748 23.1349 -1613.54 PRESSAVG: 1214300 897.484 -80.6683 -35.4388 -80.6683 520.107 0.770013 -32.906 -7.27132 -1364.75 GPRESSAVG: 1214300 894.613 -82.3815 -33.1199 -71.7437 522.55 -3.70393 -22.8612 2.334 -1366.15 ENERGY: 1214300 6370.4949 12099.5443 5028.4533 254.1206 -113178.4812 1126.0574 1.7059 0.0000 35621.4259 -52676.6789 312.0928 -88298.1048 -52482.8979 310.2136 -12521.2230 -418.5333 454750.4618 17.6137 17.0029 SMD 1214400 -12.0407 -11.1212 1.81865 0 0 -596.453 PRESSURE: 1214400 -10903.8 -184.992 -199.283 -184.992 -11577.4 180.898 -206.007 180.431 -12797.2 GPRESSURE: 1214400 959.187 -150.271 -143.141 -73.8329 726.11 94.6412 35.9294 21.6205 -731.358 PRESSAVG: 1214400 881.197 -103.665 -120.731 -103.665 446.108 72.9341 -127.666 69.6214 -1387.36 GPRESSAVG: 1214400 885.101 -99.891 -123.316 -119.186 441.796 77.383 -132.407 73.2518 -1382.89 ENERGY: 1214400 6437.4346 12234.4769 5002.0155 265.6010 -113192.9816 1215.3085 2.5009 0.0000 35413.9906 -52621.6536 310.2754 -88035.6442 -52431.8118 310.1067 -11759.4671 317.9799 455451.2364 -20.0167 -18.6628 SMD 1214500 -11.4901 -11.3458 1.68499 0 0 -587.236 PRESSURE: 1214500 -11096 -408.31 15.7921 -408.31 -11501.2 138.11 5.1391 130.526 -13577.6 GPRESSURE: 1214500 1154.51 -168.51 44.416 -54.663 471.078 -81.5929 -45.6225 -43.7484 -1079.69 PRESSAVG: 1214500 878.474 -52.7315 -63.3034 -52.7315 437.471 -8.7092 -66.9523 -16.574 -1268.77 GPRESSAVG: 1214500 882.628 -66.2794 -65.3619 -36.1791 447.075 -7.38184 -71.0777 -25.1236 -1269.35 ENERGY: 1214500 6426.0862 12235.1868 5012.2977 255.7515 -113226.8123 1413.2579 3.2576 0.0000 35264.3574 -52616.6171 308.9644 -87880.9745 -52426.5462 310.6433 -12058.2655 181.9663 455588.8910 15.7260 20.1167 SMD 1214600 -11.6972 -11.334 1.56235 0 0 -578.784 PRESSURE: 1214600 -11475.4 -184.816 -0.20036 -184.816 -11427.9 -94.0514 -13.6861 -98.4415 -13199.5 GPRESSURE: 1214600 597.822 -99.393 41.0859 -42.7102 503.576 -61.623 96.9537 -122.606 -1130.32 PRESSAVG: 1214600 867.761 -104.462 16.338 -104.462 422.746 15.1381 9.05427 8.93291 -1340.2 GPRESSAVG: 1214600 862.67 -101.841 8.33521 -107.274 419.466 5.82605 9.53178 16.5497 -1340.33 ENERGY: 1214600 6453.4373 12195.8663 5004.4174 241.5567 -113168.5839 1261.2481 3.1428 0.0000 35353.5698 -52655.3456 309.7460 -88008.9153 -52469.5326 310.2444 -12034.2798 -9.6419 455106.8722 -16.5647 -19.3979 SMD 1214700 -11.5836 -11.4478 1.29408 0 0 -560.215 PRESSURE: 1214700 -11861.9 -309.333 216.536 -309.333 -11319.5 -138.612 210.348 -135.644 -13372 GPRESSURE: 1214700 480.11 57.5169 190.401 -46.4024 539.733 178.744 136.122 111.71 -1211.47 PRESSAVG: 1214700 767.213 -198.995 57.75 -198.995 548.078 -58.0894 48.1024 -60.151 -1301.96 GPRESSAVG: 1214700 767.201 -198.852 65.3013 -202.755 542.382 -42.4548 46.902 -61.7707 -1302.15 ENERGY: 1214700 6430.8358 12131.9646 5010.9246 246.3802 -112886.4686 1126.5416 0.8089 0.0000 35284.1574 -52654.8556 309.1378 -87939.0130 -52465.2290 309.6823 -12184.4386 -63.8743 457074.5781 4.4448 2.4772 SMD 1214800 -11.6261 -11.3783 1.5552 0 0 -578.427 PRESSURE: 1214800 -11820.8 -13.733 -228.945 -13.733 -11514.2 364.994 -222.988 362.363 -13801.5 GPRESSURE: 1214800 425.763 13.3283 -120.2 167.014 418.476 406.393 -95.1535 400.847 -1507.62 PRESSAVG: 1214800 723.689 -116.423 17.7866 -116.423 572.57 43.0967 18.3232 42.704 -1340.42 GPRESSAVG: 1214800 727.453 -120.046 11.0147 -111.56 576.083 37.4977 24.9525 48.5545 -1345.63 ENERGY: 1214800 6469.7319 12220.8615 4980.6537 253.6357 -112797.0040 988.1665 0.5350 0.0000 35149.2974 -52734.1223 307.9563 -87883.4198 -52550.9592 309.1704 -12378.8446 -221.1281 458094.6497 -14.7209 -14.0314 SMD 1214900 -11.4098 -11.4035 1.752 0 0 -592.169 PRESSURE: 1214900 -10879.7 -170.94 -215.004 -170.94 -11423.6 254.154 -211.386 248.104 -13287.6 GPRESSURE: 1214900 1070.01 -39.6854 53.9219 -80.6477 660.713 276.972 -178.995 139.001 -1287.99 PRESSAVG: 1214900 774.397 -107.022 9.19867 -107.022 498.007 153.487 16.0703 149.988 -1258.22 GPRESSAVG: 1214900 767.018 -106.805 3.41049 -101.685 499.357 146.11 19.307 129.91 -1248.67 ENERGY: 1214900 6396.9692 12268.0296 5009.6845 257.6884 -113072.5438 1302.7143 0.9359 0.0000 35099.4104 -52737.1115 307.5192 -87836.5219 -52548.1841 309.0112 -11863.6490 147.5791 457261.3615 4.7278 5.9004 SMD 1215000 -11.7081 -11.2386 1.63065 0 0 -583.808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1215000 -11409.1 -158.054 159.305 -158.054 -12089.3 -200.733 155.744 -199.326 -12735.8 GPRESSURE: 1215000 799.084 -39.5697 162.177 -33.0017 368.654 -52.3657 271.908 -154.658 -840.375 PRESSAVG: 1215000 792.898 -12.3468 -39.0869 -12.3468 434.86 -55.1257 -37.6069 -59.8706 -1226.13 GPRESSAVG: 1215000 793.471 -0.951884 -41.671 -33.3493 443.939 -48.082 -34.0093 -59.5632 -1235.53 TIMING: 1215000 CPU: 28250.3, 0.0233432/step Wall: 28250.3, 0.0233432/step, 31.027 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1215000 6383.6707 12159.0493 5044.9539 237.3110 -113313.8506 1289.8527 1.4993 0.0000 35395.4421 -52802.0715 310.1128 -88197.5136 -52614.7255 309.7085 -12078.0655 109.1212 456011.9543 0.5430 0.6271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1215000 WRITING COORDINATES TO DCD FILE AT STEP 1215000 WRITING COORDINATES TO RESTART FILE AT STEP 1215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1215000 FINISHED WRITING RESTART VELOCITIES SMD 1215100 -11.3655 -11.5265 1.63634 0 0 -584.272 PRESSURE: 1215100 -11522.2 182.787 -49.0491 182.787 -12446.9 -58.7354 -35.2503 -63.1958 -13826.4 GPRESSURE: 1215100 657.205 63.8307 -27.3758 -27.22 18.7474 114.501 -87.4693 64.6112 -1670.49 PRESSAVG: 1215100 707.514 -54.9792 8.09453 -54.9792 377.436 -43.4977 12.4286 -41.5649 -1094.59 GPRESSAVG: 1215100 703.548 -66.4639 14.0151 -50.1535 375.167 -37.8082 7.85783 -31.419 -1091.48 ENERGY: 1215100 6389.1456 12250.4370 4986.1535 253.8984 -113169.7929 1134.0957 1.5166 0.0000 35402.2181 -52752.3279 310.1722 -88154.5460 -52562.9616 309.7711 -12598.4997 -331.5122 457135.7898 -3.2131 -4.2541 SMD 1215200 -11.7609 -11.4292 1.63016 0 0 -583.912 PRESSURE: 1215200 -11044 307.056 -188.718 307.056 -11580.9 -264.52 -186.661 -261.409 -13824.9 GPRESSURE: 1215200 1045.79 146.511 -100.383 -76.8768 739.886 -55.0693 -103.344 123.626 -1422.05 PRESSAVG: 1215200 801.049 -86.5825 4.04081 -86.5825 425.808 -77.1144 12.38 -76.3531 -1252.56 GPRESSAVG: 1215200 805.244 -87.8614 5.40208 -79.688 420.208 -78.8144 3.91302 -76.5241 -1246.99 ENERGY: 1215200 6348.6933 12318.4316 5049.4272 251.4955 -113360.6732 1261.7808 2.0006 0.0000 35330.5105 -52798.3337 309.5440 -88128.8442 -52610.3330 309.8907 -12149.9277 121.2085 456341.0780 -8.5661 -7.1791 SMD 1215300 -11.6381 -11.7059 1.53889 0 0 -577.641 PRESSURE: 1215300 -11715 226.256 -145.254 226.256 -11810.9 -238.284 -149.408 -241.133 -13893.4 GPRESSURE: 1215300 338.216 69.359 -231.316 136.707 353.637 -200.185 -40.954 -34.3728 -1680.9 PRESSAVG: 1215300 786.946 -29.8847 54.6515 -29.8847 519.917 -115.284 56.3923 -118.172 -1369.27 GPRESSAVG: 1215300 792.093 -26.5711 57.676 -25.811 516.588 -126.9 59.8212 -111.085 -1372.63 ENERGY: 1215300 6463.9136 12247.1405 5025.6828 244.9768 -113268.3894 1242.8228 2.6578 0.0000 35241.1507 -52800.0445 308.7610 -88041.1952 -52613.1319 309.2311 -12473.1152 -329.6827 456985.1117 -20.8009 -21.3154 SMD 1215400 -12.017 -11.4984 1.69313 0 0 -588.426 PRESSURE: 1215400 -11333.5 247.443 246.812 247.443 -12236.6 -381.769 243.593 -386.064 -12996.9 GPRESSURE: 1215400 854.952 210.34 27.7069 64.5815 276.293 -163.978 159.644 -203.782 -1085.18 PRESSAVG: 1215400 895.887 52.3971 -4.36149 52.3971 373.366 -164.1 -10.0199 -165.001 -1258.93 GPRESSAVG: 1215400 892.6 53.2476 -3.34386 54.2328 383.781 -158.192 -10.2628 -175.675 -1265.2 ENERGY: 1215400 6372.9422 12216.4559 5031.4942 260.3123 -113457.0182 1282.9282 1.9040 0.0000 35592.5225 -52698.4588 311.8395 -88290.9813 -52507.4493 310.2884 -12188.9840 15.3548 456928.9464 3.4398 3.7283 SMD 1215500 -11.8589 -11.4896 1.40689 0 0 -568.609 PRESSURE: 1215500 -11066.1 -363.382 136.18 -363.382 -11506.9 -369.938 139.454 -368.914 -12607.8 GPRESSURE: 1215500 1081.09 -77.2911 89.633 -316.225 880.941 -97.3355 125.234 -38.363 -804.041 PRESSAVG: 1215500 899.221 69.7498 46.1983 69.7498 409.097 -122.34 45.2388 -124.224 -1235.27 GPRESSAVG: 1215500 902.487 75.2823 44.9725 58.2916 410.318 -118.726 50.7933 -118.905 -1236.89 ENERGY: 1215500 6486.3285 12149.2176 5129.1988 252.5046 -113484.9464 1581.4273 1.0167 0.0000 35226.4107 -52658.8422 308.6319 -87885.2529 -52479.2827 310.7639 -11726.9169 385.9965 456008.1535 24.3494 25.3032 SMD 1215600 -11.8303 -11.5972 1.86886 0 0 -600.775 PRESSURE: 1215600 -11679.6 -135.428 57.9946 -135.428 -11859.1 -360.225 54.0856 -363.737 -12887.8 GPRESSURE: 1215600 523.117 77.3806 106.835 -61.4297 321.658 -209.433 -24.4929 -24.4697 -988.733 PRESSAVG: 1215600 794.406 16.5497 84.9032 16.5497 330.98 -114.477 82.7428 -118.928 -1199.43 GPRESSAVG: 1215600 801.031 14.761 90.2326 16.0385 324.249 -115.538 81.5618 -123.737 -1192.51 ENERGY: 1215600 6487.1202 12177.7952 5112.7179 241.1528 -113142.0199 1293.6093 1.5608 0.0000 35208.7141 -52619.3495 308.4769 -87828.0636 -52442.4622 309.7379 -12142.1687 -47.9858 456994.8868 -24.6812 -22.4106 SMD 1215700 -11.5879 -11.4545 1.50946 0 0 -575.874 PRESSURE: 1215700 -11554.1 -375.142 -211.442 -375.142 -11985.6 -275.377 -218.153 -283.386 -13078.9 GPRESSURE: 1215700 778.044 -1.79512 260.123 -46.922 237.542 -369.493 -122.596 -242.86 -1060.07 PRESSAVG: 1215700 669.183 -44.5767 22.7788 -44.5767 545.275 -158.222 18.4217 -162.706 -1210.38 GPRESSAVG: 1215700 671.026 -43.1475 22.1088 -36.8203 538.416 -161.065 16.8876 -153.071 -1207.09 ENERGY: 1215700 6342.4380 12263.8562 5067.2374 252.3852 -113136.9053 1190.1315 1.8494 0.0000 35405.4607 -52613.5469 310.2006 -88019.0076 -52422.1263 309.6642 -12206.1977 -14.8293 457124.0052 1.3598 0.7833 SMD 1215800 -11.7808 -11.5446 1.25845 0 0 -558.503 PRESSURE: 1215800 -11246.3 249.113 193.112 249.113 -11944.7 -85.1082 191.497 -93.6473 -13209.5 GPRESSURE: 1215800 1051.77 150.525 125.704 119.498 434.543 -56.5556 -8.86229 -69.0848 -1203.84 PRESSAVG: 1215800 698.496 30.9136 59.1379 30.9136 518.951 -160.934 54.7568 -169.773 -1210.55 GPRESSAVG: 1215800 700.591 32.7067 58.357 27.6327 524.628 -174.476 50.7897 -165.427 -1219.35 ENERGY: 1215800 6325.6994 12258.1139 5016.1649 264.8176 -113517.4972 1547.8091 1.8844 0.0000 35410.0431 -52692.9648 310.2408 -88103.0079 -52499.8890 309.5871 -12133.5078 94.1577 456587.1718 2.2986 1.9557 SMD 1215900 -11.7424 -11.3647 1.37507 0 0 -566.676 PRESSURE: 1215900 -12047.4 212.563 -141.689 212.563 -11463.8 -38.2786 -128.584 -45.769 -13224.5 GPRESSURE: 1215900 591.09 121.037 -219.778 161.534 664.166 -84.2664 -88.3598 56.4598 -1092.95 PRESSAVG: 1215900 636.532 33.3541 21.1028 33.3541 538.62 -89.4623 28.2162 -99.4804 -1195.33 GPRESSAVG: 1215900 627.542 30.6923 18.4022 36.045 542.186 -77.3108 24.1649 -100.525 -1194.58 ENERGY: 1215900 6407.3662 12208.3401 5028.3218 230.7320 -113139.6908 1323.8727 1.6394 0.0000 35182.0204 -52757.3982 308.2430 -87939.4186 -52576.7344 309.0981 -12245.2294 54.1007 457719.6078 -6.7277 -8.2825 SMD 1216000 -11.4153 -11.4117 1.6212 0 0 -583.846 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1216000 -11203.5 177.24 -78.9154 177.24 -10728.8 53.3648 -66.0071 44.1341 -12742 GPRESSURE: 1216000 1182.16 -69.7438 138.77 85.9286 1088.92 -68.0235 -134.942 -87.8599 -665.521 PRESSAVG: 1216000 654.1 137.906 -25.0697 137.906 500.002 -33.99 -7.68344 -43.4683 -1158.83 GPRESSAVG: 1216000 650.023 126.846 -31.5295 137.752 499.115 -39.2771 -7.69174 -42.407 -1150.15 TIMING: 1216000 CPU: 28273.7, 0.0234044/step Wall: 28273.7, 0.0234044/step, 31.1018 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1216000 6310.3830 12182.6053 4984.4480 233.5764 -113727.4024 1769.1029 1.7142 0.0000 35493.6040 -52751.9686 310.9729 -88245.5726 -52564.4958 309.8041 -11558.1150 535.1852 456280.2898 -1.5777 -0.3376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1216000 WRITING COORDINATES TO DCD FILE AT STEP 1216000 WRITING COORDINATES TO RESTART FILE AT STEP 1216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1216000 FINISHED WRITING RESTART VELOCITIES SMD 1216100 -11.486 -11.4962 1.48737 0 0 -574.617 PRESSURE: 1216100 -11016.4 43.7965 -49.8138 43.7965 -11224.1 -210.301 -37.5289 -212.245 -12477 GPRESSURE: 1216100 917.771 33.6525 2.66525 -37.9585 706.401 1.77487 -93.4523 15.2305 -960.328 PRESSAVG: 1216100 709.492 63.2772 -48.4428 63.2772 532.144 -66.084 -33.9951 -73.5375 -1285.82 GPRESSAVG: 1216100 704.366 80.0202 -32.8478 65.0455 533.68 -61.9343 -35.711 -84.5539 -1288.92 ENERGY: 1216100 6328.7949 12172.9760 4996.2898 259.2516 -113461.2965 1365.8013 1.2885 0.0000 35498.4932 -52838.4012 311.0157 -88336.8945 -52654.2659 309.8156 -11572.5153 221.2813 456322.7169 -14.7267 -16.9596 SMD 1216200 -11.5623 -10.9979 1.7535 0 0 -593.177 PRESSURE: 1216200 -11771.3 253.912 175.172 253.912 -11637.9 -1.54981 176.746 5.78993 -13320.4 GPRESSURE: 1216200 383.516 124.55 260.042 280.744 144.108 90.5014 132.429 119.544 -1422.45 PRESSAVG: 1216200 791.102 86.3653 -56.3102 86.3653 506.409 -14.8482 -49.5942 -11.5107 -1222.09 GPRESSAVG: 1216200 800.002 73.9873 -58.8558 84.7536 514.449 -13.5267 -50.9469 -21.0149 -1220.45 ENERGY: 1216200 6470.9844 12106.4706 5069.4544 247.9232 -113115.9222 1192.7353 1.3002 0.0000 35203.4650 -52823.5891 308.4309 -88027.0541 -52638.6351 309.6245 -12243.1929 -298.2762 456560.3588 25.1389 31.3338 LDB: ============= START OF LOAD BALANCING ============== 28322.8 LDB: ============== END OF LOAD BALANCING =============== 28322.8 SMD 1216300 -11.3036 -11.3673 1.59442 0 0 -582.194 PRESSURE: 1216300 -11986.4 218.225 -93.2067 218.225 -11573.3 -94.0467 -85.7138 -92.1472 -13935.4 GPRESSURE: 1216300 216.11 157.155 62.2402 215.108 393.763 34.6954 -195.592 77.4989 -1779.62 PRESSAVG: 1216300 744.188 179.803 39.0689 179.803 491.132 -30.1324 44.6181 -27.3398 -1256.09 GPRESSAVG: 1216300 748.54 184.881 42.5573 169.988 483.462 -23.3226 53.1511 -26.1855 -1254.41 ENERGY: 1216300 6445.5893 12140.7624 5045.0122 256.1283 -112818.0079 936.8211 2.2876 0.0000 35230.7962 -52760.6109 308.6703 -87991.4071 -52572.8499 309.6326 -12498.3688 -389.9168 457505.0784 -6.9232 -7.4697 LDB: ============= START OF LOAD BALANCING ============== 28325.1 LDB: TIME 28325.1 LOAD: AVG 1.54381 MAX 1.60064 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26186 LDB: TIME 28325.1 LOAD: AVG 1.54381 MAX 1.60064 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26186 LDB: ============== END OF LOAD BALANCING =============== 28325.1 SMD 1216400 -11.3758 -11.4297 1.48598 0 0 -574.729 PRESSURE: 1216400 -11670 138.122 -243.255 138.122 -11373.2 -43.7764 -236.384 -45.2783 -12979.4 GPRESSURE: 1216400 694.087 294.052 -159.02 298.543 870.61 40.8643 -248.354 26.1874 -540.085 PRESSAVG: 1216400 713.866 100.381 25.4122 100.381 536.964 -26.3328 29.6369 -20.7119 -1302.48 GPRESSAVG: 1216400 709.62 104.944 18.2444 114.243 537.742 -35.9214 32.6616 -16.5721 -1304.02 ENERGY: 1216400 6362.4645 12253.7810 5026.6234 256.7109 -113328.9848 1299.5760 1.4572 0.0000 35362.8503 -52765.5215 309.8273 -88128.3718 -52575.9982 309.2800 -12007.5422 341.5374 455996.2575 -17.2165 -18.8844 SMD 1216500 -11.765 -11.1738 1.45696 0 0 -572.782 PRESSURE: 1216500 -12116.9 108.407 279.804 108.407 -11883.2 -122.976 277.762 -127.488 -13550.5 GPRESSURE: 1216500 429.891 175.425 165.842 -15.0468 507.289 -15.7781 84.278 19.7836 -1211.87 PRESSAVG: 1216500 649.549 172.007 81.9879 172.007 587.633 -22.6111 84.9555 -27.2384 -1125.13 GPRESSAVG: 1216500 645.47 168.718 81.3017 165.137 587.493 -17.9645 85.0186 -32.8287 -1122.74 ENERGY: 1216500 6404.6922 12227.8323 4996.7238 252.9078 -112985.3991 1204.2050 0.5168 0.0000 35134.6582 -52763.8630 307.8280 -87898.5212 -52583.3683 309.4896 -12516.8799 -91.5623 456839.8627 37.3502 36.7422 SMD 1216600 -11.8557 -11.6248 1.25993 0 0 -559.162 PRESSURE: 1216600 -11599.4 193.487 163.675 193.487 -12271.2 49.1441 170.536 49.2637 -14249.2 GPRESSURE: 1216600 637.741 84.6016 335.094 131.898 166.258 15.4379 87.2037 41.9387 -1698.85 PRESSAVG: 1216600 762.902 99.6119 4.12668 99.6119 507.754 -30.6245 9.71871 -33.1001 -1210.27 GPRESSAVG: 1216600 771.302 98.1316 -1.90419 99.0352 503.412 -31.9601 18.6983 -30.1662 -1213.64 ENERGY: 1216600 6464.6067 12189.9616 5026.6556 255.1386 -112974.7307 1049.4543 0.6531 0.0000 35150.6222 -52837.6385 307.9679 -87988.2607 -52647.4353 308.8643 -12706.6302 -298.2850 456566.2891 20.1278 20.3567 SMD 1216700 -11.6271 -11.5191 1.35707 0 0 -565.981 PRESSURE: 1216700 -11353.9 188.77 42.9531 188.77 -11599 331.596 45.1229 334.249 -13332.9 GPRESSURE: 1216700 737.891 179.509 40.8634 163.151 544.263 128.924 37.4226 225.587 -1209.61 PRESSAVG: 1216700 692.577 46.5582 110.534 46.5582 514.398 13.9634 116.373 13.9034 -1192.92 GPRESSAVG: 1216700 680.614 41.35 124.096 48.7172 519.977 6.8628 99.4809 28.9478 -1196.53 ENERGY: 1216700 6337.9428 12242.0816 5037.6964 271.4484 -112996.8717 1206.2575 0.5664 0.0000 35142.9428 -52757.9359 307.9006 -87900.8786 -52577.6652 309.4275 -12095.2717 24.1823 456735.4696 4.6835 1.3530 SMD 1216800 -11.8298 -11.4876 1.38815 0 0 -568.21 PRESSURE: 1216800 -11338.2 38.9766 -289.753 38.9766 -11592.5 139.926 -295.434 135.747 -13425.4 GPRESSURE: 1216800 793.414 156.48 -321.087 76.5153 399.478 200.183 -229.145 86.8688 -1447.91 PRESSAVG: 1216800 731.079 65.4279 -6.96158 65.4279 505.49 121.763 -8.01606 118.996 -1238.07 GPRESSAVG: 1216800 725.121 70.1298 -16.418 58.4213 499.182 131.535 -13.2499 105.948 -1234.89 ENERGY: 1216800 6421.0433 12258.1587 5070.8902 245.0834 -113122.5132 1061.9254 0.5488 0.0000 35274.3027 -52790.5608 309.0515 -88064.8635 -52603.9154 309.9549 -12118.7128 -85.0069 456067.4636 -0.4991 -3.5302 SMD 1216900 -11.5122 -11.6851 1.35588 0 0 -566.037 PRESSURE: 1216900 -11430.2 232.307 -267.353 232.307 -11367.5 44.601 -274.805 28.7017 -13005.6 GPRESSURE: 1216900 513.921 229.092 -183.345 236.656 545.345 181.388 -260.199 -55.8674 -1161.52 PRESSAVG: 1216900 581.9 12.6243 -189.688 12.6243 621.764 63.1015 -198.897 53.9809 -1203.28 GPRESSAVG: 1216900 598.183 19.7385 -179.755 14.763 619.851 63.6884 -191.183 52.5374 -1204.97 ENERGY: 1216900 6491.6741 12130.1619 5035.8801 255.3998 -113076.7720 1018.8901 1.1778 0.0000 35173.9725 -52969.6157 308.1725 -88143.5882 -52780.8768 309.6883 -11934.4347 -34.0846 455521.0906 0.1263 4.3537 SMD 1217000 -12.2708 -11.7821 1.43334 0 0 -571.488 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1217000 -11295.1 -278.403 4.31794 -278.403 -11439.9 -130.922 7.36961 -131.366 -12984.5 GPRESSURE: 1217000 542.714 -58.2648 -139.704 -348.323 634.702 -214.365 -19.4756 -44.0384 -1163.61 PRESSAVG: 1217000 685.543 112.726 -68.0459 112.726 596.995 34.3575 -73.6323 25.796 -1271.38 GPRESSAVG: 1217000 685.237 105.173 -76.7794 119.59 597.721 25.2848 -75.0773 45.8427 -1272.57 TIMING: 1217000 CPU: 28297, 0.0233571/step Wall: 28297, 0.0233571/step, 31.0324 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1217000 6441.1823 12135.1454 5081.0977 244.7080 -113156.7493 1008.6779 0.6675 0.0000 35224.8127 -53020.4578 308.6179 -88245.2705 -52839.6258 309.1820 -11906.5219 4.6011 455318.4321 3.7197 3.4639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1217000 WRITING COORDINATES TO DCD FILE AT STEP 1217000 WRITING COORDINATES TO RESTART FILE AT STEP 1217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1217000 FINISHED WRITING RESTART VELOCITIES SMD 1217100 -11.7059 -11.8902 1.57579 0 0 -581.455 PRESSURE: 1217100 -11256.7 322.227 -447.48 322.227 -11476.4 217.703 -427.697 207.213 -14025.8 GPRESSURE: 1217100 481.956 228.771 -357.297 185.993 607.077 251.422 -303.796 218.209 -1728.95 PRESSAVG: 1217100 644.451 65.4847 -43.2609 65.4847 655.838 114.222 -32.1793 112.691 -1333.77 GPRESSAVG: 1217100 635.434 70.0132 -49.0114 54.3905 659.644 114.26 -27.531 101.721 -1328.87 ENERGY: 1217100 6372.9868 12359.2288 5009.9394 260.4221 -113064.0943 1000.7107 0.8454 0.0000 35078.6410 -52981.3201 307.3372 -88059.9611 -52790.4043 309.1843 -12252.9336 -213.3070 456720.9168 -11.1590 -11.2644 SMD 1217200 -11.9034 -11.7758 1.18634 0 0 -554.466 PRESSURE: 1217200 -11652.8 25.3048 -261.214 25.3048 -11078.3 22.526 -249.95 25.2251 -13419.6 GPRESSURE: 1217200 447.858 -89.5112 -244.024 -11.9366 690.163 177.146 13.8705 182.423 -1285.72 PRESSAVG: 1217200 583.364 104.638 -134.335 104.638 672.151 96.7335 -120.995 92.7885 -1348.85 GPRESSAVG: 1217200 587.834 96.2298 -124.162 105.262 675.086 97.861 -116.983 91.7452 -1345.9 ENERGY: 1217200 6257.8252 12228.0170 5033.1147 242.1279 -113145.8176 1107.3011 0.7648 0.0000 35260.9859 -53015.6810 308.9348 -88276.6669 -52826.6151 309.0346 -12050.2174 -49.2336 456210.6632 -31.1108 -27.6597 SMD 1217300 -11.5261 -11.3291 1.41441 0 0 -570.381 PRESSURE: 1217300 -11842.3 76.5582 51.2311 76.5582 -11909.7 246.516 53.7722 251.064 -12770.8 GPRESSURE: 1217300 543.457 61.7768 28.6019 -89.1473 243.634 185.015 125.847 108.686 -814.641 PRESSAVG: 1217300 652.528 98.0229 -4.96478 98.0229 590.896 105.137 1.22586 109.579 -1203.28 GPRESSAVG: 1217300 663.893 103.262 -7.11476 99.8308 586.725 103.906 -3.8358 114.02 -1203.23 ENERGY: 1217300 6374.7760 12016.3069 5026.8339 239.9760 -113003.8384 939.5670 0.4275 0.0000 35337.9270 -53068.0239 309.6089 -88405.9510 -52880.6038 309.1603 -12174.2478 -9.1834 455721.8636 13.3805 15.7963 SMD 1217400 -11.7469 -11.7579 1.44019 0 0 -572.242 PRESSURE: 1217400 -11994.9 157.192 63.8177 157.192 -12108.3 -79.4105 67.896 -74.6429 -13767.5 GPRESSURE: 1217400 423.247 -36.9633 24.5407 -7.57103 4.85256 -19.5954 -166.449 -175.518 -1642.27 PRESSAVG: 1217400 660.349 197.856 -4.08328 197.856 523.206 58.6796 2.20258 61.3358 -1207.57 GPRESSAVG: 1217400 655.927 186.013 -8.13322 207.355 526.572 65.6856 -0.42853 36.9355 -1209.33 ENERGY: 1217400 6430.3439 12244.1175 5035.1758 244.6664 -113109.3905 957.1930 0.4994 0.0000 35215.7544 -52981.6400 308.5385 -88197.3944 -52794.9157 309.3134 -12623.5683 -404.7233 455521.3837 -8.0036 -8.9427 SMD 1217500 -11.5563 -11.7285 1.51294 0 0 -577.367 PRESSURE: 1217500 -11298.1 302.583 178.746 302.583 -10947.9 -317.634 182.51 -315.228 -13150.9 GPRESSURE: 1217500 1109.31 166.585 181.537 114.801 1049.06 -50.6927 192.141 -202.275 -1055.42 PRESSAVG: 1217500 678.988 92.4528 63.5306 92.4528 567.689 -30.5005 65.208 -23.2066 -1284.8 GPRESSAVG: 1217500 678.616 99.2613 66.369 91.843 570.253 -31.2139 63.6526 0.772811 -1287.67 ENERGY: 1217500 6402.0461 12233.1988 4991.6029 238.5406 -113324.3364 1170.7353 0.9808 0.0000 35261.7553 -53025.4765 308.9416 -88287.2318 -52840.1704 309.6217 -11798.9564 367.6496 454552.8921 -12.7091 -12.9329 SMD 1217600 -11.5006 -11.3665 1.65669 0 0 -587.423 PRESSURE: 1217600 -12057.3 341.454 224.167 341.454 -11659.5 -70.0508 220.757 -71.2109 -13954.1 GPRESSURE: 1217600 437.705 135.252 12.1202 310.435 401.104 23.3286 48.0631 -123.356 -1817.22 PRESSAVG: 1217600 703.662 63.2261 82.2804 63.2261 642.279 -71.5677 81.1339 -69.5702 -1303.23 GPRESSAVG: 1217600 705.462 73.2824 82.6602 54.6042 647.236 -70.1433 81.7198 -75.1137 -1300.39 ENERGY: 1217600 6501.9693 12174.8619 4976.5438 236.5959 -113258.6450 1113.8058 0.8734 0.0000 35130.9142 -53123.0807 307.7952 -88253.9949 -52944.5294 309.6715 -12556.9723 -326.1355 454590.9245 14.2372 17.4367 SMD 1217700 -11.6723 -11.5957 1.42368 0 0 -571.303 PRESSURE: 1217700 -11764.1 263.895 406.493 263.895 -11947.6 -392.64 396.866 -396.866 -14097.3 GPRESSURE: 1217700 568.65 316.683 348.205 116.66 367.636 -287.387 201.437 -304.076 -1913.19 PRESSAVG: 1217700 765.733 166.844 40.0635 166.844 512.058 -48.5734 34.0875 -54.1513 -1354.25 GPRESSAVG: 1217700 761.238 151.974 35.9485 181.556 509.534 -54.0742 29.5826 -51.3508 -1354.58 ENERGY: 1217700 6452.4266 12164.9022 4994.7439 246.0103 -113625.6990 1283.7094 1.6313 0.0000 35370.8955 -53111.3799 309.8978 -88482.2754 -52927.5513 309.6956 -12603.0293 -325.6329 455120.3998 -25.4851 -27.9353 SMD 1217800 -12.0324 -11.3972 1.59545 0 0 -583.308 PRESSURE: 1217800 -11722.8 524.316 168.659 524.316 -11357.8 116.128 166.961 114.709 -14001.9 GPRESSURE: 1217800 433.861 241.589 166.331 310.124 638.311 120.201 193.568 40.3792 -1832.41 PRESSAVG: 1217800 594.86 62.7148 59.861 62.7148 677.282 -59.4654 56.077 -62.9368 -1156.32 GPRESSAVG: 1217800 595.386 69.6067 63.4461 46.8985 668.333 -55.1038 68.2402 -65.7646 -1156.49 ENERGY: 1217800 6478.6393 12283.4933 5003.3356 246.0363 -113409.5980 1050.7140 1.0872 0.0000 35192.7814 -53153.5110 308.3373 -88346.2924 -52970.0729 309.0588 -12360.8392 -253.4112 456293.5793 38.6072 35.7440 SMD 1217900 -11.5208 -11.6452 1.87336 0 0 -602.686 PRESSURE: 1217900 -11871.3 33.0574 -62.8261 33.0574 -12057.4 49.5281 -65.7878 50.4189 -13321.6 GPRESSURE: 1217900 445.998 -50.1686 24.4701 74.4158 276.449 47.9437 80.0183 135.948 -1466.05 PRESSAVG: 1217900 618.66 186.945 1.07472 186.945 497.766 -51.0175 -0.0502675 -51.086 -1232.47 GPRESSAVG: 1217900 623.201 184.986 -0.0807497 182.306 498.614 -55.1686 5.71267 -44.0408 -1239.4 ENERGY: 1217900 6393.0030 12252.3110 5027.9209 253.0805 -113289.2371 999.7934 1.9832 0.0000 35182.2545 -53178.8905 308.2450 -88361.1450 -52992.5300 308.7381 -12416.7692 -247.8669 456618.3421 -38.6808 -39.1957 SMD 1218000 -11.8171 -11.4679 1.49882 0 0 -576.732 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1218000 -11155.9 264.656 -266.325 264.656 -11896.4 206.108 -273.134 206.921 -13007.9 GPRESSURE: 1218000 1169.58 240.388 -11.7045 122.36 565.07 -16.7024 -48.1567 216.721 -1085.14 PRESSAVG: 1218000 792.837 159.898 16.8078 159.898 480.474 9.32683 7.72612 13.2788 -1190.31 GPRESSAVG: 1218000 787.835 160.35 21.2383 164.62 484.591 13.4143 -3.56059 13.4674 -1187.66 TIMING: 1218000 CPU: 28320.4, 0.0233769/step Wall: 28320.4, 0.0233769/step, 31.0524 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1218000 6398.8522 12324.6440 5120.3517 249.3255 -113809.7835 1309.0421 0.7663 0.0000 35261.0538 -53145.7479 308.9354 -88406.8018 -52959.6329 309.2090 -12020.0458 216.5023 454566.8445 27.6666 28.2547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1218000 WRITING COORDINATES TO DCD FILE AT STEP 1218000 WRITING COORDINATES TO RESTART FILE AT STEP 1218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1218000 FINISHED WRITING RESTART VELOCITIES SMD 1218100 -11.7227 -11.3573 1.48798 0 0 -576.049 PRESSURE: 1218100 -12003.1 74.8678 -90.4046 74.8678 -11787.1 161.423 -98.2773 161.654 -13469.7 GPRESSURE: 1218100 199.627 109.198 92.5663 97.0454 386.076 232.832 15.79 272.203 -1533.95 PRESSAVG: 1218100 678.67 137.647 49.9704 137.647 485.439 -28.4972 44.7319 -29.7482 -1191.03 GPRESSAVG: 1218100 683.333 147.567 42.1121 135.758 476.58 -30.7494 50.4242 -41.6702 -1186.42 ENERGY: 1218100 6478.5001 12412.0979 5068.5948 284.4477 -113655.7917 1170.4611 0.6691 0.0000 35124.9276 -53116.0934 307.7428 -88241.0210 -52929.7008 309.8831 -12419.9689 -316.0817 455209.4833 -8.9740 -8.8357 SMD 1218200 -11.7828 -11.5905 1.51405 0 0 -577.93 PRESSURE: 1218200 -11890.1 55.5979 216.842 55.5979 -11222.3 -206.288 214.351 -214.624 -13172.4 GPRESSURE: 1218200 324.469 99.8222 63.8305 -42.9929 739.868 -141.592 140.183 -88.003 -1089.96 PRESSAVG: 1218200 731.204 35.1838 137.917 35.1838 593.479 -14.5166 134.816 -15.1829 -1275.4 GPRESSAVG: 1218200 726.327 27.3901 132.217 47.95 597.329 -15.1113 135.226 -21.4071 -1268.81 ENERGY: 1218200 6457.3102 12283.7135 5049.1625 244.0347 -113594.4241 1153.0303 1.5614 0.0000 35319.4900 -53086.1214 309.4474 -88405.6114 -52900.0814 308.9570 -12094.9103 -8.5417 455093.7288 16.4269 18.2831 SMD 1218300 -11.2546 -11.3411 1.67389 0 0 -589.105 PRESSURE: 1218300 -11403.5 -189.776 242.164 -189.776 -11055 31.0671 241.711 17.8324 -12912.4 GPRESSURE: 1218300 1157.18 8.37807 122.166 -162.792 750.107 -55.77 -19.2404 -29.4066 -774.091 PRESSAVG: 1218300 739.32 108.771 3.17963 108.771 630.747 112.183 3.57971 101.759 -1344.06 GPRESSAVG: 1218300 741.662 110.175 -2.14316 106.103 633.41 115.501 -3.325 100.031 -1347.39 ENERGY: 1218300 6413.8631 12210.0095 5046.6699 265.5333 -113881.8507 1509.0216 1.6934 0.0000 35297.6766 -53137.3834 309.2563 -88435.0600 -52948.4165 309.5003 -11790.2962 377.7315 454181.9432 8.6681 9.2255 SMD 1218400 -11.5047 -11.4655 1.33334 0 0 -565.514 PRESSURE: 1218400 -11347.8 63.0962 381.958 63.0962 -11483.6 236.177 376.591 228.885 -13702.7 GPRESSURE: 1218400 1176.3 287.625 252.72 141.728 724.847 346.477 72.2405 217.948 -1385.01 PRESSAVG: 1218400 733.159 -6.22935 128.391 -6.22935 539.019 -45.6044 125.472 -57.0073 -1398.61 GPRESSAVG: 1218400 737.123 -0.541328 136.281 -15.6466 538.006 -49.6244 138.381 -35.9134 -1394.83 ENERGY: 1218400 6447.5563 12282.7503 5086.3346 245.1489 -113567.2928 1356.1467 1.7753 0.0000 34979.9796 -53167.6011 306.4728 -88147.5807 -52983.4813 308.8108 -12178.0346 172.0462 455459.5447 -42.1422 -39.9002 SMD 1218500 -11.6625 -11.3942 1.38118 0 0 -568.907 PRESSURE: 1218500 -12240.2 -17.5743 9.53428 -17.5743 -12401.8 290.28 -8.28625 287.237 -13882.7 GPRESSURE: 1218500 490.638 -13.012 154.366 153.847 132.947 88.7122 15.8342 301.132 -1568.94 PRESSAVG: 1218500 633.913 98.2107 -62.9499 98.2107 591.977 52.5145 -76.1146 45.6592 -1212.62 GPRESSAVG: 1218500 632.335 92.6072 -57.3403 97.903 598.89 53.1454 -81.0388 42.5708 -1220.32 ENERGY: 1218500 6450.2666 12314.8077 5057.6586 247.4785 -113373.5719 1166.6697 1.8688 0.0000 34886.1847 -53248.6374 305.6511 -88134.8221 -53060.7303 307.8482 -12841.5758 -315.1187 455855.1629 4.4247 3.6333 SMD 1218600 -11.5403 -11.3687 1.05883 0 0 -546.579 PRESSURE: 1218600 -11453.8 -154.607 151.049 -154.607 -11717.7 99.1221 138.21 88.2139 -13553.9 GPRESSURE: 1218600 999.997 -42.4724 154.247 99.2695 647.917 266.933 171.781 229.649 -1214.4 PRESSAVG: 1218600 631.317 16.67 109.459 16.67 713.699 24.3079 93.787 19.5211 -1334.27 GPRESSAVG: 1218600 620.601 7.20738 98.8972 28.3936 709.597 17.9204 87.7076 20.053 -1337.43 ENERGY: 1218600 6342.3563 12301.2860 5098.4855 231.1189 -113814.7374 1291.0614 1.3749 0.0000 35315.0436 -53234.0108 309.4084 -88549.0544 -53045.3369 308.4611 -12241.7919 144.5030 455090.6314 3.5809 -2.4091 SMD 1218700 -11.6571 -11.6396 1.53986 0 0 -580.07 PRESSURE: 1218700 -11841.3 90.9856 -306.44 90.9856 -11718.2 -166.055 -317.966 -183.04 -13559.9 GPRESSURE: 1218700 296.722 195.157 -134.604 364.294 404.337 -119.41 -71.2678 52.8718 -1507.95 PRESSAVG: 1218700 692.803 90.4286 -20.3383 90.4286 585.318 9.66552 -33.7633 -2.89577 -1305.69 GPRESSAVG: 1218700 694.437 97.2532 -16.0961 86.4656 577.114 14.7834 -32.0468 -4.00055 -1300.47 ENERGY: 1218700 6417.9172 12169.8957 5092.1049 240.1307 -113507.8571 1157.0103 1.4060 0.0000 35242.6139 -53186.7782 308.7739 -88429.3921 -53003.3833 308.6938 -12373.1368 -268.9631 456298.3390 -9.1890 -9.6389 SMD 1218800 -11.8958 -11.4818 1.53095 0 0 -579.521 PRESSURE: 1218800 -11734.9 -47.7916 35.132 -47.7916 -11653 -144.247 23.3962 -160.738 -13118.2 GPRESSURE: 1218800 570.805 -183.69 80.9145 80.7453 505.615 -142.573 148.204 -56.0828 -998.885 PRESSAVG: 1218800 770.49 55.3207 -35.3324 55.3207 606.321 -53.9886 -49.1889 -71.7214 -1344.37 GPRESSAVG: 1218800 770.95 34.6897 -24.2758 46.7132 616.565 -57.1124 -46.3111 -72.3547 -1347.33 ENERGY: 1218800 6373.2115 12374.4894 5067.5513 247.4717 -113579.6202 1115.9661 2.1671 0.0000 35269.2842 -53129.4789 309.0075 -88398.7631 -52933.8151 308.5383 -12168.7204 25.8449 456990.3820 10.8152 13.3944 SMD 1218900 -12.0262 -11.5416 1.39412 0 0 -570.084 PRESSURE: 1218900 -11485.1 -248.664 186.428 -248.664 -11864.6 166.284 182.668 154.561 -13682.2 GPRESSURE: 1218900 678.948 -54.6176 154.922 -258.691 224.441 -34.5127 228.16 -39.3874 -1520.07 PRESSAVG: 1218900 700.142 -31.5593 59.9948 -31.5593 590.857 46.2028 51.4786 31.6473 -1283.86 GPRESSAVG: 1218900 704.468 -18.9611 57.7277 -21.1017 588.019 41.5921 42.2936 23.6405 -1290.93 ENERGY: 1218900 6377.3204 12298.4213 5053.2246 241.5569 -113334.9135 1090.7241 1.4300 0.0000 35193.6142 -53078.6219 308.3446 -88272.2361 -52894.2709 308.6943 -12343.9909 -205.5619 457058.6797 2.3785 0.5200 SMD 1219000 -11.7057 -11.4532 1.62815 0 0 -586.413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1219000 -11177.7 126.567 -186.642 126.567 -11909.1 2.62412 -183.267 -8.08005 -13336.9 GPRESSURE: 1219000 999.952 154.391 50.4377 150.599 634.857 -164.121 56.9904 51.7321 -982.324 PRESSAVG: 1219000 757.916 -54.8085 -10.4408 -54.8085 584.394 20.3268 -13.7929 8.69814 -1375.2 GPRESSAVG: 1219000 754.121 -43.3265 -13.4877 -62.5609 586.783 30.0806 -10.2866 6.30319 -1369.88 TIMING: 1219000 CPU: 28343.8, 0.0234112/step Wall: 28343.8, 0.0234112/step, 31.0914 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1219000 6385.0117 12305.3942 5027.6760 233.6934 -113467.0920 1164.5451 1.5678 0.0000 35317.4802 -53031.7236 309.4298 -88349.2038 -52847.9505 309.7368 -12141.2394 217.4950 456125.2950 -10.9647 -9.6570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1219000 WRITING COORDINATES TO DCD FILE AT STEP 1219000 WRITING COORDINATES TO RESTART FILE AT STEP 1219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1219000 FINISHED WRITING RESTART VELOCITIES SMD 1219100 -11.6245 -11.5098 1.3986 0 0 -570.534 PRESSURE: 1219100 -12016.1 -449.744 -125.641 -449.744 -11627.6 120.942 -129.891 108.126 -13730 GPRESSURE: 1219100 461.405 -290.148 -67.7666 -401.931 952.426 323.127 61.6302 81.7221 -1407.51 PRESSAVG: 1219100 707.814 7.74814 -71.4163 7.74814 537.944 16.3813 -69.6115 2.82222 -1306.47 GPRESSAVG: 1219100 709.591 6.08482 -73.1314 9.43199 544.17 7.81261 -60.5748 22.5579 -1309.2 ENERGY: 1219100 6423.6322 12218.3814 5088.6706 234.8379 -113476.9900 1291.1681 1.5888 0.0000 35180.9505 -53037.7605 308.2336 -88218.7110 -52848.8984 308.8683 -12457.9007 2.1054 455108.1237 -20.2387 -18.4781 SMD 1219200 -11.9143 -11.2436 1.59406 0 0 -584.183 PRESSURE: 1219200 -11356.5 262.876 -624.528 262.876 -11540.3 -239.965 -637.634 -244.313 -13566 GPRESSURE: 1219200 875.154 262.243 -251.091 8.29111 814.113 -234.128 -302.266 -37.839 -1211.5 PRESSAVG: 1219200 800.265 42.9299 -21.4827 42.9299 589.017 -4.26326 -33.2265 -13.4071 -1410.3 GPRESSAVG: 1219200 801.046 38.7769 -22.9792 52.5585 585.22 -2.92625 -31.0663 -28.0266 -1411.99 ENERGY: 1219200 6430.4981 12246.9886 5042.7264 235.2538 -113447.0651 1117.4400 0.9439 0.0000 35375.5983 -52997.6161 309.9390 -88373.2144 -52817.0992 309.0257 -12154.2593 159.2551 455204.2056 -7.0064 -8.5734 SMD 1219300 -12.0095 -11.2695 1.77376 0 0 -596.738 PRESSURE: 1219300 -11144.9 31.9539 -186.089 31.9539 -11835.5 -345.991 -193.66 -345.038 -13208.6 GPRESSURE: 1219300 1282.23 158.651 40.7633 23.3518 630.998 -123.436 -277.089 -63.0077 -884.329 PRESSAVG: 1219300 854.116 16.4511 -120.944 16.4511 569 -26.1463 -129.061 -27.4204 -1385.24 GPRESSAVG: 1219300 846.06 12.9216 -113.073 4.64729 570.727 -15.5168 -135.534 -32.6797 -1379.97 ENERGY: 1219300 6403.3575 12056.4869 5014.0264 250.1660 -113509.6427 1340.4983 1.0264 0.0000 35422.2428 -53021.8384 310.3477 -88444.0812 -52833.5999 309.2002 -12063.0057 342.9652 455516.8021 12.6258 12.2715 SMD 1219400 -11.9529 -11.7645 1.61365 0 0 -585.684 PRESSURE: 1219400 -11427.3 -232.865 -42.298 -232.865 -12217.2 157.348 -38.8227 166.018 -14074.2 GPRESSURE: 1219400 663.768 -73.116 -44.5417 -27.5465 76.4378 51.2363 23.7819 264.068 -1793.1 PRESSAVG: 1219400 883.5 75.9507 -53.9532 75.9507 545.733 8.96547 -54.4661 11.7903 -1345.05 GPRESSAVG: 1219400 882.799 80.7255 -53.1105 78.8391 541.125 1.728 -52.3994 21.2801 -1345.01 ENERGY: 1219400 6525.2442 12079.6433 5000.0796 246.3365 -113423.2664 1315.3443 1.3457 0.0000 35199.2394 -53056.0333 308.3938 -88255.2727 -52870.5893 308.7414 -12572.9267 -350.9650 456341.2346 28.0596 26.3058 SMD 1219500 -11.5748 -11.5435 1.49556 0 0 -577.549 PRESSURE: 1219500 -11199.9 -126.107 -48.0761 -126.107 -11417.5 -268.609 -45.1733 -260.489 -13111.7 GPRESSURE: 1219500 907.978 16.997 -60.6355 -73.9545 741.435 -60.4077 -162.721 -269.288 -1131.19 PRESSAVG: 1219500 855.494 34.8646 -78.954 34.8646 457.038 -18.287 -74.4784 -10.2875 -1246.28 GPRESSAVG: 1219500 863.886 25.5359 -84.5252 34.3918 451.648 -17.1713 -81.4668 -8.19662 -1251.37 ENERGY: 1219500 6424.3233 12305.4574 5022.5314 240.5931 -113357.9611 1321.5494 1.0122 0.0000 35080.9242 -52961.5701 307.3572 -88042.4943 -52772.3175 308.9617 -11909.6859 172.7399 456681.8841 22.0838 21.3879 SMD 1219600 -11.8414 -11.4127 1.33239 0 0 -566.281 PRESSURE: 1219600 -12033.8 293.521 -319.988 293.521 -12087.4 -447.781 -313.698 -450.598 -13095.6 GPRESSURE: 1219600 222.038 170.453 -202.085 176.788 129.81 -196.446 -173.841 -56.007 -1137.28 PRESSAVG: 1219600 723.516 99.5782 -71.5791 99.5782 538.953 -188.08 -65.4766 -186.392 -1261.31 GPRESSAVG: 1219600 728.686 103.91 -63.8515 94.2496 540.779 -184.735 -53.5182 -187.354 -1258.18 ENERGY: 1219600 6400.8914 12201.7822 5018.8127 251.2242 -113392.4244 1265.5399 0.5620 0.0000 35344.0728 -52909.5392 309.6628 -88253.6120 -52723.5802 309.2481 -12405.6006 -261.8106 456454.4748 0.3873 3.7614 SMD 1219700 -11.5938 -11.726 1.76011 0 0 -596.068 PRESSURE: 1219700 -11359.9 -46.7508 33.8889 -46.7508 -11723 12.1524 54.1425 0.00802791 -12980.4 GPRESSURE: 1219700 889.41 -71.0491 -59.6131 -101.675 528.565 -15.9341 62.1405 2.55381 -943.915 PRESSAVG: 1219700 718.117 22.2551 -6.8388 22.2551 480.498 -85.4255 2.91057 -91.7737 -1239.31 GPRESSAVG: 1219700 710.556 16.2485 -14.2032 30.8175 488.828 -95.3165 -2.46818 -87.7551 -1240.55 ENERGY: 1219700 6472.2775 12255.9995 5011.9389 243.7420 -113637.7621 1267.3772 0.8271 0.0000 35450.1918 -52935.4079 310.5925 -88385.5997 -52750.2985 309.6508 -12021.0781 158.0200 456345.8281 -13.5635 -13.7221 SMD 1219800 -12.028 -11.3506 1.48977 0 0 -577.354 PRESSURE: 1219800 -11384.6 172.92 224.198 172.92 -11945.2 -147.144 244.927 -152.713 -12710.9 GPRESSURE: 1219800 819.395 316.568 194.678 245.7 290.799 -104.058 296.998 -51.6167 -504.135 PRESSAVG: 1219800 671.675 97.4572 -25.168 97.4572 481.667 -11.6005 -4.01936 -16.5866 -1145.51 GPRESSAVG: 1219800 671.399 93.5447 -24.8371 102.675 473.178 6.49509 -1.60462 -23.3686 -1139.31 ENERGY: 1219800 6327.7188 12162.4406 5028.2632 241.4505 -113504.0709 1306.8811 1.6676 0.0000 35490.6671 -52944.9819 310.9472 -88435.6491 -52751.8446 310.5674 -12013.5856 202.0194 455534.3685 2.6106 1.7551 SMD 1219900 -11.9457 -11.8549 1.71902 0 0 -593.352 PRESSURE: 1219900 -11588.4 -221.186 -363.733 -221.186 -12179.7 -243.148 -348.861 -243.017 -13588.6 GPRESSURE: 1219900 608.926 -75.2634 57.2423 38.1337 72.5777 -169.079 35.8483 -11.3481 -1424.1 PRESSAVG: 1219900 829.014 56.7327 37.2614 56.7327 287.748 -138.967 54.6686 -142.078 -1144.94 GPRESSAVG: 1219900 828.245 73.2896 41.0497 53.6382 303.049 -145.341 52.8533 -133.763 -1151.3 ENERGY: 1219900 6436.0867 12257.3852 4992.4454 251.4515 -113420.5242 1166.4241 0.9292 0.0000 35326.7287 -52989.0735 309.5108 -88315.8021 -52804.4346 310.0947 -12452.2068 -247.5317 455334.1523 -9.3916 -6.6693 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1220000 -11.602 -11.5082 1.94392 0 0 -609.047 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1220000 -11385.1 -9.62978 -573.483 -9.62978 -11898.8 -217.108 -563.749 -213.79 -13036.9 GPRESSURE: 1220000 1126.19 118.388 -120.78 55.0488 913.291 5.6022 -150.011 -7.8795 -759.324 PRESSAVG: 1220000 744.994 116.809 -48.8725 116.809 545.481 -21.2015 -38.6357 -19.4465 -1146.42 GPRESSAVG: 1220000 751.366 112.895 -40.9467 119.864 533.445 -32.2987 -37.8284 -26.8406 -1151.59 TIMING: 1220000 CPU: 28367.3, 0.023434/step Wall: 28367.3, 0.023434/step, 31.1152 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220000 6470.7779 12149.2304 5013.2650 255.9246 -113633.3254 1356.3354 0.4519 0.0000 35297.4479 -53089.8921 309.2543 -88387.3400 -52899.5684 309.6022 -12106.9517 426.7189 453834.1518 48.0171 44.4075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1220000 WRITING COORDINATES TO DCD FILE AT STEP 1220000 WRITING COORDINATES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART VELOCITIES SMD 1220100 -11.894 -11.7962 1.97209 0 0 -611.074 PRESSURE: 1220100 -11017.9 -8.64533 -274.309 -8.64533 -11656.7 -5.4117 -270.733 -14.3378 -13413.6 GPRESSURE: 1220100 1195.44 4.13604 113.99 -100.202 621.24 84.7945 10.0178 -3.02657 -1175.78 PRESSAVG: 1220100 727.822 52.4255 14.2829 52.4255 461.653 -63.695 24.3086 -69.5069 -1233.44 GPRESSAVG: 1220100 724.538 52.0147 6.40204 41.7392 459.643 -53.4037 18.9466 -78.1661 -1231.56 ENERGY: 1220100 6353.7082 12227.0191 5012.7324 269.4114 -113518.3336 1262.8418 0.6088 0.0000 35206.4856 -53185.5261 308.4573 -88392.0117 -52995.3315 309.5753 -12029.3896 213.6331 454605.0598 -14.6552 -15.7940 SMD 1220200 -11.929 -11.3677 1.83547 0 0 -601.652 PRESSURE: 1220200 -11810 -256.751 126.619 -256.751 -11943.1 190.066 126.009 188.369 -12847.5 GPRESSURE: 1220200 403.271 35.8291 164.515 168.751 69.9824 162.827 277.896 91.5278 -957.433 PRESSAVG: 1220200 725.308 89.4194 -61.3612 89.4194 473.658 -21.061 -59.2312 -29.6109 -1242.31 GPRESSAVG: 1220200 728.539 90.7769 -68.5863 93.2504 469.509 -31.4 -53.5654 -31.9422 -1239.21 ENERGY: 1220200 6303.1283 12204.2715 4984.5345 254.1428 -113002.2366 945.6498 0.9613 0.0000 35194.1128 -53115.4355 308.3489 -88309.5483 -52918.6744 308.7768 -12200.1847 -161.3933 456608.6669 -14.4467 -13.7206 LDB: ============= START OF LOAD BALANCING ============== 28416.4 LDB: ============== END OF LOAD BALANCING =============== 28416.4 SMD 1220300 -11.9042 -11.8289 2.00961 0 0 -613.82 PRESSURE: 1220300 -11847.1 -266.168 -317.557 -266.168 -11850.9 -321.268 -321.743 -324.179 -12805.6 GPRESSURE: 1220300 542.278 108.31 -82.2143 -96.8626 276.054 -262.701 -74.2865 -212.199 -983.696 PRESSAVG: 1220300 664.006 -12.4672 -66.6857 -12.4672 398.994 -7.30166 -73.1162 -7.08926 -1045.25 GPRESSAVG: 1220300 664.074 -21.8696 -58.8549 -9.70945 394.122 -10.7174 -71.3728 5.36523 -1046.85 ENERGY: 1220300 6437.8633 12167.9170 4995.9167 250.2961 -112979.8335 1036.2587 0.6453 0.0000 35011.6425 -53079.2941 306.7502 -88090.9365 -52892.4615 308.5653 -12167.8416 -55.1213 456470.0292 5.9150 3.7823 LDB: ============= START OF LOAD BALANCING ============== 28418.8 LDB: TIME 28418.8 LOAD: AVG 1.53638 MAX 1.60234 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25496 LDB: TIME 28418.8 LOAD: AVG 1.53638 MAX 1.60234 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25496 LDB: ============== END OF LOAD BALANCING =============== 28418.8 SMD 1220400 -11.6483 -11.6401 1.65535 0 0 -589.276 PRESSURE: 1220400 -12095.8 -538.216 112.122 -538.216 -11595.3 63.438 108.591 48.4817 -12733.3 GPRESSURE: 1220400 476.71 -181.175 90.7194 -183.349 374.016 108.683 230.796 -75.2035 -1120.95 PRESSAVG: 1220400 657.67 -5.13354 -23.7965 -5.13354 409.723 -51.6727 -29.1839 -64.0961 -1146.62 GPRESSAVG: 1220400 661.005 3.34473 -23.3602 2.93053 419.895 -39.5774 -24.4666 -67.7638 -1144.85 ENERGY: 1220400 6377.1837 12248.7840 5014.9905 247.2993 -113316.3489 1198.4711 1.0916 0.0000 35233.1334 -52995.3953 308.6908 -88228.5287 -52809.9862 309.4784 -12141.4901 -90.0743 456392.3073 -26.4105 -21.3156 SMD 1220500 -11.5855 -11.4636 1.76875 0 0 -597.224 PRESSURE: 1220500 -11412.6 -198.74 -59.4543 -198.74 -11689.4 -23.4543 -59.9054 -36.2942 -13203.4 GPRESSURE: 1220500 850.897 19.1226 -35.6657 11.0512 406.1 -139.609 196.868 -80.2068 -1135.67 PRESSAVG: 1220500 741.901 -122.287 39.4744 -122.287 463.832 -53.472 40.4342 -70.7919 -1255.26 GPRESSAVG: 1220500 735.983 -121.341 41.1232 -127.187 460.885 -60.831 30.8263 -61.6756 -1253.92 ENERGY: 1220500 6538.0624 12206.8939 4934.4600 238.0609 -113492.1424 1281.0746 1.1054 0.0000 35344.0821 -52948.4033 309.6629 -88292.4854 -52768.3161 309.8909 -12101.8051 40.4420 456011.1905 -16.5099 -19.0166 SMD 1220600 -12.0958 -11.7299 1.33801 0 0 -567.366 PRESSURE: 1220600 -11511.2 -143.587 146.79 -143.587 -11798.1 -648.101 151.006 -653.739 -13315.7 GPRESSURE: 1220600 742.764 -224.433 318.508 -54.7512 317.516 -391.146 227.751 -438.673 -1155.82 PRESSAVG: 1220600 774.175 -128.453 79.5848 -128.453 417.505 -128.586 81.2928 -135.29 -1140.32 GPRESSAVG: 1220600 777.988 -123.917 74.7526 -127.264 422.132 -125.9 84.3599 -131.711 -1141.31 ENERGY: 1220600 6413.8377 12340.9100 5011.7675 231.7344 -113357.2789 1208.2519 0.4903 0.0000 35179.4336 -52970.8535 308.2203 -88150.2871 -52783.4278 309.6216 -12208.3305 -31.8464 455252.1677 17.1189 19.6036 SMD 1220700 -11.8855 -11.4258 1.6365 0 0 -588.174 PRESSURE: 1220700 -11377.6 -393.225 -264.799 -393.225 -11552.7 -259.166 -276.671 -252.962 -13364.4 GPRESSURE: 1220700 849.8 -240.311 -239.501 -228.947 613.714 90.7608 -5.93117 -46.134 -1179.52 PRESSAVG: 1220700 862.865 -69.9988 0.139106 -69.9988 385.879 -105.99 -10.3487 -105.344 -1274.21 GPRESSAVG: 1220700 865.444 -71.5381 4.15468 -76.2512 386.825 -106.217 -3.81609 -116.008 -1273.04 ENERGY: 1220700 6374.6673 12341.3872 4925.9549 233.3238 -113716.1505 1504.4891 0.6716 0.0000 35441.1423 -52894.5142 310.5132 -88335.6566 -52700.9593 309.8919 -12098.2401 94.6655 455518.2464 -8.4884 -6.9248 SMD 1220800 -11.5606 -11.4306 1.78406 0 0 -598.496 PRESSURE: 1220800 -11897.7 -187.409 101.216 -187.409 -11878.4 -150.213 103.243 -143.013 -13039 GPRESSURE: 1220800 515.102 -1.76449 -140.825 -9.64599 188.392 -166.655 83.2688 -165.537 -857.268 PRESSAVG: 1220800 856.965 -33.2027 93.4327 -33.2027 386.458 -133.599 87.8481 -126.607 -1148.06 GPRESSAVG: 1220800 853.372 -28.8764 86.6722 -28.885 385.054 -139.591 81.1741 -133.984 -1149.18 ENERGY: 1220800 6538.5437 12261.6767 4990.4417 240.3701 -113455.9092 1308.8710 0.2457 0.0000 35206.3564 -52909.4038 308.4562 -88115.7602 -52726.8656 309.6049 -12271.7146 -51.2583 455841.0751 31.7864 29.7480 SMD 1220900 -11.345 -11.1239 1.94219 0 0 -609.553 PRESSURE: 1220900 -11711.8 112.129 -3.93928 112.129 -11865.2 -223.243 11.1721 -209.658 -13637.3 GPRESSURE: 1220900 916.528 151.939 134.746 24.6912 540.933 -143.831 67.5547 -159.32 -1359.83 PRESSAVG: 1220900 787.305 -35.1553 4.00956 -35.1553 431.071 -10.4875 17.0631 0.613314 -1217.31 GPRESSAVG: 1220900 786.855 -28.2287 -0.43528 -40.544 433.839 -9.33432 13.6652 10.8425 -1217.26 ENERGY: 1220900 6423.9724 12296.4576 4981.0775 243.5714 -113595.4405 1265.7032 1.1818 0.0000 35459.3454 -52924.1313 310.6727 -88383.4767 -52732.5124 310.2495 -12404.7791 32.5421 455903.5252 0.3542 1.1459 SMD 1221000 -11.5552 -11.5644 1.81258 0 0 -600.617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1221000 -11780.4 -260.083 -404.724 -260.083 -12162.9 -267.628 -404.413 -261.314 -13443 GPRESSURE: 1221000 794.486 26.9696 -188.399 62.8993 243.916 -148.085 -170.343 -202.009 -1197.55 PRESSAVG: 1221000 751.497 17.2855 10.083 17.2855 502.549 -39.474 19.9156 -27.2776 -1291.89 GPRESSAVG: 1221000 748.242 5.03728 22.2522 27.5596 498.955 -30.643 15.0587 -32.0746 -1296.82 TIMING: 1221000 CPU: 28390.8, 0.0235081/step Wall: 28390.8, 0.0235081/step, 31.207 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1221000 6449.6811 12255.3298 4970.8104 249.5220 -113446.4238 1288.5283 0.1197 0.0000 35257.0025 -52975.4300 308.8999 -88232.4325 -52786.4435 309.8001 -12462.1134 -53.0487 455835.5539 -12.6138 -16.5417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1221000 WRITING COORDINATES TO DCD FILE AT STEP 1221000 WRITING COORDINATES TO RESTART FILE AT STEP 1221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1221000 FINISHED WRITING RESTART VELOCITIES SMD 1221100 -11.686 -11.4847 1.67805 0 0 -591.34 PRESSURE: 1221100 -11613.4 118.393 -405.663 118.393 -11663.7 88.8795 -398.604 98.9851 -13158.8 GPRESSURE: 1221100 740.258 129.268 -307.428 199.169 511.904 -135.426 -325.079 6.05186 -1103.77 PRESSAVG: 1221100 818.037 -24.9218 -75.665 -24.9218 488.867 -26.4096 -76.4238 -20.2721 -1232.95 GPRESSAVG: 1221100 810.099 -14.4665 -81.8633 -33.0008 485.992 -41.0241 -66.763 -21.1548 -1227.3 ENERGY: 1221100 6406.4680 12301.1942 4966.9898 255.9561 -113349.0251 1172.5368 1.0872 0.0000 35211.9651 -53032.8279 308.5053 -88244.7929 -52844.3866 309.4278 -12145.2826 49.4643 456675.1916 24.6502 22.9308 SMD 1221200 -11.494 -11.1738 1.93523 0 0 -609.277 PRESSURE: 1221200 -11731.1 298.691 18.0864 298.691 -11566.1 -71.9527 29.6044 -71.3507 -13140.4 GPRESSURE: 1221200 409.702 301.671 119.453 262.56 555.969 -194.503 -31.1728 -266.498 -1273.22 PRESSAVG: 1221200 583.755 84.2391 39.5028 84.2391 591.517 -17.2011 47.4028 -10.9773 -1253.1 GPRESSAVG: 1221200 584.62 72.082 45.3108 83.429 589.827 -12.714 33.0317 -18.6085 -1246.98 ENERGY: 1221200 6436.4031 12187.1574 4995.5519 258.6022 -113394.2909 1169.2714 1.3028 0.0000 35327.8189 -53018.1830 309.5204 -88346.0020 -52834.3296 309.1440 -12145.8669 -102.5179 456696.5201 -25.9412 -24.1781 SMD 1221300 -11.526 -11.6693 2.11864 0 0 -622.09 PRESSURE: 1221300 -11138.2 54.2843 -174.582 54.2843 -11423.1 -638.808 -158.811 -631.475 -13379.4 GPRESSURE: 1221300 793.904 -22.8299 9.24313 52.3928 774.046 -376.308 -93.6307 -296.606 -1473.63 PRESSAVG: 1221300 630.753 26.6113 9.62116 26.6113 549.183 -84.733 21.8104 -80.8233 -1234.53 GPRESSAVG: 1221300 642.046 36.0971 9.39777 24.117 555.801 -80.5791 27.2205 -77.7219 -1235.04 ENERGY: 1221300 6453.0822 12321.2603 5037.0657 267.5607 -113555.6303 1330.3473 0.7403 0.0000 35229.7573 -52915.8166 308.6612 -88145.5739 -52730.4817 309.2862 -11980.2316 31.4384 456235.6502 -18.1965 -12.3958 SMD 1221400 -11.2172 -11.3822 1.73803 0 0 -595.715 PRESSURE: 1221400 -11039.3 -80.8866 -114.584 -80.8866 -11652.5 -79.2801 -93.764 -61.6725 -12801.7 GPRESSURE: 1221400 1138.47 -83.35 -157.747 7.74356 800.488 -43.8064 -192.985 -12.4129 -711.864 PRESSAVG: 1221400 619.957 46.6995 -15.8561 46.6995 560.53 -84.7554 1.88847 -70.4962 -1180.11 GPRESSAVG: 1221400 622.36 38.0031 -17.6487 68.3038 557.035 -90.5203 5.76979 -68.9149 -1186.82 ENERGY: 1221400 6430.8738 12387.5181 4978.0901 243.0201 -113725.6545 1380.7225 1.8257 0.0000 35353.3503 -52950.2540 309.7441 -88303.6043 -52765.1367 309.4610 -11831.1762 409.0321 455690.0032 0.1262 -2.4740 SMD 1221500 -11.4942 -11.5846 1.64894 0 0 -589.595 PRESSURE: 1221500 -11729.4 15.3681 -91.0195 15.3681 -12293.2 -31.4396 -85.3418 -16.1968 -13934.7 GPRESSURE: 1221500 610.482 39.1517 -109.285 -51.1286 136.778 -168.885 -97.84 72.3455 -1507.17 PRESSAVG: 1221500 654.561 147.143 -22.3381 147.143 359.015 -64.5083 -13.694 -47.4853 -1140.76 GPRESSAVG: 1221500 649.313 151.535 -27.6446 131.734 362.164 -57.6344 -9.65808 -34.1509 -1137.52 ENERGY: 1221500 6435.7056 12317.7185 5052.9127 253.1313 -113599.2839 1249.3162 0.5810 0.0000 35289.6802 -53000.2384 309.1862 -88289.9186 -52813.4994 310.1425 -12652.4392 -253.3036 456084.3775 -42.3931 -42.0142 SMD 1221600 -11.488 -11.3057 1.59326 0 0 -585.796 PRESSURE: 1221600 -11323.6 -320.954 -387.952 -320.954 -11968.8 -369.183 -385.011 -347.725 -13244.1 GPRESSURE: 1221600 1202.99 -208.266 -223.997 -59.0109 492.924 -385.069 -278.786 -397.065 -1041.69 PRESSAVG: 1221600 725.021 28.8314 -3.13924 28.8314 508.601 -88.9586 -2.22233 -67.4105 -1111.07 GPRESSAVG: 1221600 727.669 23.7157 8.79873 23.1093 509.943 -93.6827 -9.82728 -79.3615 -1110.51 ENERGY: 1221600 6510.7200 12341.1817 5040.8005 245.6692 -113588.1096 1243.7478 0.7541 0.0000 35152.3868 -53052.8496 307.9834 -88205.2364 -52877.3183 309.4712 -12178.8233 218.0753 456084.7446 40.8507 42.3672 SMD 1221700 -11.4136 -11.4424 1.79417 0 0 -599.824 PRESSURE: 1221700 -11954.9 225.859 144.423 225.859 -11769.7 -181.742 140.148 -155.888 -13448 GPRESSURE: 1221700 607.988 204.719 94.3439 15.044 421.579 -46.3212 348.682 10.5625 -1374.64 PRESSAVG: 1221700 689.509 86.5046 76.7794 86.5046 525.419 38.8088 76.4764 62.6507 -1266.12 GPRESSAVG: 1221700 686.395 80.6997 68.8707 95.1846 518.539 42.0827 76.7335 65.2683 -1272.74 ENERGY: 1221700 6360.4011 12248.0110 5042.3164 247.7912 -113682.5690 1305.7138 1.3419 0.0000 35406.0143 -53070.9794 310.2055 -88476.9937 -52882.3888 309.6954 -12390.9072 -115.0231 456370.2922 -17.0650 -22.6012 SMD 1221800 -11.42 -11.4871 1.90705 0 0 -607.736 PRESSURE: 1221800 -11787.2 90.0826 -31.0748 90.0826 -11297.4 -58.4244 -31.5917 -39.4857 -13208.2 GPRESSURE: 1221800 799.229 109.563 -39.2182 -47.2054 743.88 2.20647 -24.9262 22.8782 -1041.87 PRESSAVG: 1221800 782.484 100.743 52.1159 100.743 509.936 31.3708 50.8488 52.9023 -1229.75 GPRESSAVG: 1221800 771.478 107.288 54.2757 89.8333 509.216 35.4102 61.1466 54.3314 -1221.82 ENERGY: 1221800 6315.7059 12444.3204 4991.1733 260.0822 -113540.3531 1276.8361 0.6218 0.0000 35207.1898 -53044.4237 308.4635 -88251.6134 -52858.7727 309.3618 -12097.5753 167.0791 456041.0831 20.8904 19.6249 SMD 1221900 -11.52 -11.5371 1.73726 0 0 -596.009 PRESSURE: 1221900 -11312.2 -159.952 112.083 -159.952 -11422.5 -291.598 105.415 -271.368 -12929.4 GPRESSURE: 1221900 915.081 -109.425 8.02956 -92.8718 359.281 -305.584 87.038 -168.556 -1060.74 PRESSAVG: 1221900 752.33 -18.2408 -27.7895 -18.2408 561.997 -29.0652 -33.7554 -9.98547 -1289.69 GPRESSAVG: 1221900 759.267 -13.3719 -26.5567 -11.8804 564.814 -34.3157 -39.9949 -12.5085 -1288.7 ENERGY: 1221900 6466.4925 12237.0714 5047.9779 236.0565 -113407.4913 1180.6879 1.2724 0.0000 35162.8744 -53075.0582 308.0752 -88237.9327 -52889.1503 309.2137 -11888.0603 71.2063 456030.7068 8.2110 11.7926 SMD 1222000 -11.5656 -11.5407 1.67627 0 0 -591.841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1222000 -11443.1 413.57 -19.7852 413.57 -11143.1 -19.4937 -30.0187 -11.2016 -13614.1 GPRESSURE: 1222000 722.309 197.344 -22.5597 391.878 671.678 -185.847 98.5495 -157.512 -1325.03 PRESSAVG: 1222000 679.238 89.5808 168.288 89.5808 524.404 -107.941 163.463 -99.6459 -1263.29 GPRESSAVG: 1222000 680.105 82.0846 166.655 97.0439 517.237 -104.378 162.557 -99.4682 -1263.06 TIMING: 1222000 CPU: 28414, 0.0232142/step Wall: 28414, 0.0232142/step, 30.8104 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1222000 6368.8871 12273.1462 4953.2735 253.1483 -113338.3339 1201.3365 1.2526 0.0000 35198.4467 -53088.8429 308.3869 -88287.2896 -52898.9593 309.3735 -12066.7380 22.9866 454439.5315 -19.8836 -21.9055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1222000 WRITING COORDINATES TO DCD FILE AT STEP 1222000 WRITING COORDINATES TO RESTART FILE AT STEP 1222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1222000 FINISHED WRITING RESTART VELOCITIES SMD 1222100 -11.4277 -11.5111 1.80454 0 0 -600.822 PRESSURE: 1222100 -11451.2 -380.861 103.607 -380.861 -11845.6 -38.5506 90.6755 -31.2769 -13534.4 GPRESSURE: 1222100 544.536 -76.0336 97.9538 -229.923 475.923 19.7844 60.5121 -23.5986 -1382.45 PRESSAVG: 1222100 685.876 31.3832 87.3134 31.3832 654.789 -155.942 79.2051 -153.552 -1243.75 GPRESSAVG: 1222100 689.617 41.2401 94.3113 24.2751 666.466 -156.386 79.8996 -146.518 -1248.31 ENERGY: 1222100 6440.9091 12320.0007 5049.9132 239.5772 -113556.4872 1062.6168 1.3369 0.0000 35313.2296 -53128.9037 309.3926 -88442.1333 -52941.1084 309.8720 -12277.0706 -120.6645 454703.4736 32.3059 35.9247 SMD 1222200 -11.4684 -11.4868 1.89193 0 0 -606.963 PRESSURE: 1222200 -11930 -105.967 -443.137 -105.967 -12281.2 99.0014 -454.663 110.024 -14188.9 GPRESSURE: 1222200 414.808 -15.2162 -345.122 52.4029 72.6876 -15.6172 -161.487 55.5522 -1799.92 PRESSAVG: 1222200 660.082 -53.3546 42.3567 -53.3546 538.902 3.4022 31.7647 8.81736 -1188.97 GPRESSAVG: 1222200 659.186 -57.7016 35.1591 -53.8679 537.349 2.70577 40.1976 1.91036 -1182.97 ENERGY: 1222200 6346.5547 12274.4109 5085.2467 251.7987 -113291.0147 986.4574 1.5117 0.0000 35128.5071 -53216.5274 307.7741 -88345.0346 -53024.1601 308.7908 -12800.0166 -437.4758 455449.8039 3.3367 4.5219 SMD 1222300 -11.3323 -11.5806 1.91618 0 0 -608.718 PRESSURE: 1222300 -11230.3 -279.696 177.824 -279.696 -11908.7 -267.897 170.52 -269.067 -13300 GPRESSURE: 1222300 928.548 -140.794 165.812 -106.272 623.373 59.5955 319.087 -345.975 -823.063 PRESSAVG: 1222300 752.577 -70.0844 13.2161 -70.0844 443.897 -86.3743 2.88215 -82.784 -1189.99 GPRESSAVG: 1222300 750.12 -70.0473 17.9514 -61.4575 432.102 -74.6917 -1.63386 -79.0963 -1190.8 ENERGY: 1222300 6422.2886 12159.7961 5024.3095 221.8439 -113253.1841 1070.0983 2.2937 0.0000 35100.9642 -53251.5898 307.5328 -88352.5539 -53063.0681 307.6222 -12146.3157 242.9528 454826.4770 2.1603 -2.8596 SMD 1222400 -11.6685 -11.4959 1.7764 0 0 -599.076 PRESSURE: 1222400 -11472 95.357 188.859 95.357 -12065.3 101.259 182.041 107.904 -13629.6 GPRESSURE: 1222400 810.07 -71.7014 150.752 262.187 170.766 79.6004 37.5221 32.612 -1226.38 PRESSAVG: 1222400 811.127 13.9663 78.3924 13.9663 510.512 -49.9533 70.3682 -48.6101 -1295.46 GPRESSAVG: 1222400 814.512 11.6638 69.4647 3.8907 520.976 -65.7336 63.1457 -51.3477 -1298.41 ENERGY: 1222400 6320.2961 12178.9441 5043.5545 246.4582 -113402.3834 1106.4870 1.0839 0.0000 35207.7393 -53297.8203 308.4683 -88505.5596 -53106.1309 307.5944 -12388.9374 -81.8471 455756.9958 8.7266 12.3600 SMD 1222500 -11.7023 -11.448 1.70215 0 0 -593.987 PRESSURE: 1222500 -11372.6 -64.2745 120.822 -64.2745 -11545 -71.2604 115.344 -65.6777 -13944.2 GPRESSURE: 1222500 853.236 60.6846 90.1058 89.6511 570.058 127.352 154.526 174.505 -1742.34 PRESSAVG: 1222500 636.348 149.384 50.0404 149.384 599.81 -51.0359 43.841 -43.5307 -1286.07 GPRESSAVG: 1222500 642.544 143.505 58.5806 152.549 596.482 -50.5416 36.7329 -43.2234 -1292.89 ENERGY: 1222500 6279.6368 12348.1655 5033.2373 238.7213 -113548.7279 1064.0958 0.6921 0.0000 35344.2370 -53239.9420 309.6642 -88584.1791 -53051.4764 308.7852 -12287.2949 -106.3492 455488.5558 -16.6367 -17.9535 SMD 1222600 -11.4904 -11.3658 1.52165 0 0 -581.515 PRESSURE: 1222600 -11314.5 -272.329 -266.667 -272.329 -11734.6 -28.2311 -277.037 -20.8786 -13622.8 GPRESSURE: 1222600 892.885 -160.722 -83.8253 -170.91 405.862 178.288 -211.009 133.658 -1219.98 PRESSAVG: 1222600 830.396 64.0583 89.5647 64.0583 657.846 -97.6395 83.1849 -87.8407 -1386.61 GPRESSAVG: 1222600 829.254 61.0744 80.1666 66.4901 654.406 -81.2643 94.1602 -83.486 -1380.97 ENERGY: 1222600 6372.0670 12183.7990 5018.0335 237.9646 -113353.1733 1194.6881 0.8471 0.0000 35038.9009 -53306.8731 306.9891 -88345.7739 -53115.6266 308.0430 -12223.9581 26.2546 455188.4742 33.8766 34.2308 SMD 1222700 -11.5934 -11.5598 1.68372 0 0 -592.845 PRESSURE: 1222700 -12007 75.814 55.66 75.814 -11656.2 -288.412 48.3712 -285.329 -13876.2 GPRESSURE: 1222700 294.595 133.663 -9.28787 245.497 432.87 -115.555 -13.5347 -57.4735 -1660.1 PRESSAVG: 1222700 779.376 -18.5051 2.62263 -18.5051 602.361 -97.4613 -5.89157 -92.1979 -1439.19 GPRESSAVG: 1222700 772.999 -2.60703 2.71018 -24.4943 607.806 -105.551 -0.417484 -83.1936 -1429.17 ENERGY: 1222700 6413.6836 12200.6571 5008.1980 225.6421 -113424.9243 1048.7953 1.2302 0.0000 35204.6726 -53322.0454 308.4414 -88526.7179 -53140.1406 307.4457 -12513.1241 -310.8794 455422.3343 -19.1500 -16.1206 SMD 1222800 -11.6389 -11.3583 1.57305 0 0 -585.225 PRESSURE: 1222800 -11995.7 64.8 -47.5843 64.8 -12029.7 -231.539 -57.4685 -220.172 -13411.4 GPRESSURE: 1222800 278.417 -72.9465 -168.512 -118.809 50.2399 -174.868 -195.994 -18.1053 -1177.98 PRESSAVG: 1222800 850.73 93.5889 17.8409 93.5889 482.606 -75.3215 7.02019 -67.9619 -1276.33 GPRESSAVG: 1222800 855.123 81.8276 22.4034 99.769 475.256 -82.7635 -3.90278 -83.2425 -1284.82 ENERGY: 1222800 6366.9612 12221.0107 5043.0888 241.3284 -113388.5229 1157.0632 1.9929 0.0000 35058.1449 -53298.9328 307.1577 -88357.0777 -53119.5348 307.8168 -12478.8942 -283.1078 456721.8064 19.0023 15.1872 SMD 1222900 -11.3338 -11.3119 1.82629 0 0 -602.89 PRESSURE: 1222900 -11648.8 -66.7747 27.4444 -66.7747 -12155.1 -504.026 24.5175 -499.459 -13392.4 GPRESSURE: 1222900 708.41 -86.5867 99.4334 90.4042 226.425 -224.351 -66.4006 -364.986 -1146.98 PRESSAVG: 1222900 839.9 -114.225 55.8767 -114.225 493.8 -243.866 50.1477 -235.724 -1346.08 GPRESSAVG: 1222900 837.666 -116.15 56.5265 -113.268 502.134 -241.526 55.976 -231.705 -1347.31 ENERGY: 1222900 6407.2542 12172.5536 4962.1240 255.6115 -113838.7261 1377.3846 1.1534 0.0000 35291.2352 -53371.4095 309.1999 -88662.6448 -53181.3509 308.1112 -12398.7640 -70.7144 454911.0847 -4.1265 -2.5017 SMD 1223000 -11.3399 -11.3292 1.6871 0 0 -593.288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1223000 -11658.1 -420.845 -65.0224 -420.845 -11546.2 -374.628 -77.6676 -380.276 -13297.1 GPRESSURE: 1223000 646.507 -227.298 -29.4277 -72.5662 531.664 -96.5154 -141.094 -235.737 -1204.6 PRESSAVG: 1223000 832.239 -13.014 94.8404 -13.014 571.247 -168.593 88.8772 -166.488 -1447.64 GPRESSAVG: 1223000 832.117 -3.80211 97.525 -13.3894 569.132 -173.967 84.4229 -168.254 -1446.11 TIMING: 1223000 CPU: 28437.3, 0.0233289/step Wall: 28437.3, 0.0233289/step, 30.9561 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1223000 6373.2976 12264.0694 5004.8037 244.8911 -113435.8180 1085.5652 1.3606 0.0000 35074.1669 -53387.6635 307.2980 -88461.8303 -53209.1568 308.3049 -12167.1551 -8.8087 455546.8195 -14.7192 -14.9524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1223000 WRITING COORDINATES TO DCD FILE AT STEP 1223000 WRITING COORDINATES TO RESTART FILE AT STEP 1223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1223000 FINISHED WRITING RESTART VELOCITIES SMD 1223100 -11.3837 -11.2614 1.58616 0 0 -586.344 PRESSURE: 1223100 -11399.7 -208.371 264.91 -208.371 -11163.4 -697.816 248.596 -697.546 -13208.9 GPRESSURE: 1223100 964.715 -16.409 26.0602 -63.871 936.372 -453.888 241.416 -498.985 -1015.81 PRESSAVG: 1223100 760.631 -116.775 161.493 -116.775 517.227 -345.294 151.33 -349.226 -1294.32 GPRESSAVG: 1223100 754.563 -118.368 154.445 -114.315 518.553 -341.022 153.44 -353.065 -1289.18 ENERGY: 1223100 6416.1925 12160.3843 5016.6852 233.7173 -113892.7292 1478.6042 1.2589 0.0000 35167.2532 -53418.6335 308.1136 -88585.8868 -53231.9582 308.4322 -11924.0027 295.0939 455732.5319 -5.4859 -5.3557 SMD 1223200 -11.5281 -11.139 1.32538 0 0 -568.295 PRESSURE: 1223200 -11551.2 -364.764 200.347 -364.764 -11350.7 -87.4001 186.767 -82.7935 -13776 GPRESSURE: 1223200 897.741 -49.7972 96.0064 -125.315 534.389 29.2192 97.7626 -10.579 -1481.49 PRESSAVG: 1223200 789.624 -53.2446 155.415 -53.2446 604.36 -176.417 140.636 -175.833 -1354.55 GPRESSAVG: 1223200 789.282 -50.6461 167.128 -57.2571 607.593 -173.721 140.085 -171.135 -1360.28 ENERGY: 1223200 6333.8389 12206.0499 5023.0310 256.1768 -113642.8811 1324.4975 1.3040 0.0000 35064.3180 -53433.6650 307.2117 -88497.9830 -53247.0847 307.2483 -12225.9561 -16.4546 456578.5046 13.1447 12.1995 SMD 1223300 -11.4703 -11.3061 1.44612 0 0 -576.754 PRESSURE: 1223300 -11182.2 -306.912 327.189 -306.912 -11549 58.3231 309.374 58.3378 -14313.5 GPRESSURE: 1223300 886.669 123.397 101.418 -0.651831 618.441 -107.793 229.261 -18.3664 -1731.19 PRESSAVG: 1223300 845.73 -151.71 224.238 -151.71 569.978 -173.127 209.863 -172.335 -1472.47 GPRESSAVG: 1223300 850.798 -155.491 209.939 -139.073 568.777 -171.772 212.621 -168.138 -1465.61 ENERGY: 1223300 6351.7447 12232.3649 5012.6770 252.6804 -113883.5342 1468.8484 1.7838 0.0000 35002.6378 -53560.7972 306.6713 -88563.4350 -53375.7015 307.1101 -12348.2328 -75.3592 457336.3621 -18.9216 -15.3432 SMD 1223400 -11.4829 -11.0816 1.17563 0 0 -558.03 PRESSURE: 1223400 -11019.8 -676.039 65.2245 -676.039 -11879.3 43.9919 44.5377 49.0872 -14237.5 GPRESSURE: 1223400 1032.83 -200.112 141.292 -444.06 570.87 -166.055 190.389 -112.132 -1858.67 PRESSAVG: 1223400 898.934 -123.834 164.229 -123.834 600.692 -65.6028 147.371 -62.5408 -1425.18 GPRESSAVG: 1223400 897.025 -124.554 172.937 -133.606 603.346 -72.3389 143.411 -63.8432 -1430.77 ENERGY: 1223400 6362.6664 12139.4605 5042.1756 246.7603 -113525.3839 1239.5321 2.1618 0.0000 34857.3049 -53635.3223 305.3980 -88492.6273 -53450.3080 306.8320 -12378.8532 -84.9881 456832.3691 24.8153 23.2017 SMD 1223500 -11.4925 -11.2098 1.40261 0 0 -573.87 PRESSURE: 1223500 -11182.5 -488.12 33.2864 -488.12 -11762 -112.047 14.6573 -100.144 -13829.7 GPRESSURE: 1223500 963.329 -133.959 97.0796 -152.686 733.249 55.4379 206.434 -61.9172 -1483.17 PRESSAVG: 1223500 782.728 -209.876 98.0208 -209.876 615.722 -104.788 79.4907 -96.6076 -1516.82 GPRESSAVG: 1223500 780.869 -206.333 102.289 -210.251 609.015 -98.1382 90.083 -95.1903 -1517.18 ENERGY: 1223500 6484.2146 12184.3234 4968.1675 231.7956 -113696.0536 1244.0778 1.9264 0.0000 34921.9975 -53659.5509 305.9648 -88581.5483 -53475.5239 307.0526 -12258.0937 71.1350 456186.0278 -39.4570 -42.4307 SMD 1223600 -11.5001 -11.447 1.5181 0 0 -581.963 PRESSURE: 1223600 -11341.9 138.154 134.131 138.154 -11579.6 -92.4728 129.536 -89.69 -14019.9 GPRESSURE: 1223600 936.487 103.068 182.842 155.469 493.671 -9.66701 -17.5464 -29.4848 -1516.3 PRESSAVG: 1223600 860.875 -82.5245 41.0257 -82.5245 559.609 -104.33 28.7861 -99.374 -1453.89 GPRESSAVG: 1223600 870.994 -77.0737 40.2306 -96.8892 554.542 -110.477 28.4468 -101.153 -1449.34 ENERGY: 1223600 6333.1981 12298.8809 4971.7364 246.0236 -113958.1338 1422.4372 1.5627 0.0000 35157.2491 -53527.0458 308.0260 -88684.2949 -53341.5423 307.9235 -12313.7662 -28.7134 455517.4087 -11.1362 -7.9347 SMD 1223700 -11.7037 -11.3378 1.81506 0 0 -602.665 PRESSURE: 1223700 -11581.1 -95.0359 -27.0727 -95.0359 -11305.8 -160.271 -29.2669 -162.338 -13448.3 GPRESSURE: 1223700 729.635 -168.099 115.642 -94.5914 701.307 -58.2383 133.758 -58.3986 -1188.02 PRESSAVG: 1223700 885.556 -72.5047 110.888 -72.5047 576.773 19.7456 112.11 19.2787 -1448.02 GPRESSAVG: 1223700 881.559 -76.5396 101.646 -61.2874 583.982 24.0096 107.406 14.7489 -1452.34 ENERGY: 1223700 6287.2982 12306.5760 4940.3143 243.2870 -113720.6766 1314.4104 2.2653 0.0000 35178.6986 -53447.8268 308.2139 -88626.5254 -53259.1729 308.0462 -12111.7379 80.9757 454814.5127 4.7704 4.4000 SMD 1223800 -11.5199 -11.3434 1.6749 0 0 -592.996 PRESSURE: 1223800 -11092.1 -52.4962 120.934 -52.4962 -11798.3 -342.124 108.482 -342.125 -13936.9 GPRESSURE: 1223800 1124.19 -157.392 140.825 -23.3208 627.54 -127.861 -1.87735 -290.115 -1263.87 PRESSAVG: 1223800 751.628 0.201282 116.272 0.201282 634.579 -37.5335 108.291 -35.7544 -1450.22 GPRESSAVG: 1223800 753.896 -8.98952 117.605 3.77124 633.832 -38.5303 107.655 -33.3839 -1454.98 ENERGY: 1223800 6371.4886 12290.1633 4981.3139 236.6693 -113735.3521 1195.0242 1.9873 0.0000 35215.3179 -53443.3875 308.5347 -88658.7054 -53257.3729 308.4479 -12275.7882 162.6198 453917.4249 -21.3362 -22.4159 SMD 1223900 -11.5962 -11.5881 1.85354 0 0 -605.477 PRESSURE: 1223900 -12012.8 47.5705 55.4488 47.5705 -11909 -353.487 48.3215 -354.635 -13794.6 GPRESSURE: 1223900 483.172 -68.414 216.046 11.3965 468.005 -225.422 99.2238 -227.503 -1594.89 PRESSAVG: 1223900 808.3 -106.61 121.526 -106.61 550.852 -73.6452 111.607 -76.2188 -1376.89 GPRESSAVG: 1223900 806.91 -99.961 126.214 -109.358 561.201 -69.3637 118.51 -78.0724 -1380.02 ENERGY: 1223900 6439.5389 12089.5400 4971.2426 256.9198 -113687.0233 1183.7562 2.2581 0.0000 35257.4179 -53486.3497 308.9036 -88743.7676 -53294.8908 308.1315 -12572.1310 -214.5711 454932.9472 -5.9138 -3.9698 SMD 1224000 -11.7309 -11.4757 1.2885 0 0 -566.288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1224000 -11542.2 -19.7578 187.25 -19.7578 -11302.8 -93.0131 178.922 -97.9801 -13537.6 GPRESSURE: 1224000 816.221 -85.2788 138.903 30.3913 662.947 -172.944 -3.28911 -61.8678 -1452.45 PRESSAVG: 1224000 763.005 -43.7184 151.364 -43.7184 645.738 24.8951 139.44 24.6328 -1416.5 GPRESSAVG: 1224000 767.014 -44.9304 154.542 -46.044 632.538 28.9243 124.625 11.7922 -1407.5 TIMING: 1224000 CPU: 28460.5, 0.0232155/step Wall: 28460.5, 0.0232155/step, 30.7993 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1224000 6378.4606 12220.1176 4982.0987 246.0997 -113587.5097 1165.6171 1.3939 0.0000 35115.0125 -53478.7096 307.6559 -88593.7220 -53290.3073 307.4193 -12127.5279 8.9055 455648.3647 -2.5854 -2.6507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1224000 WRITING COORDINATES TO DCD FILE AT STEP 1224000 WRITING COORDINATES TO RESTART FILE AT STEP 1224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1224000 FINISHED WRITING RESTART VELOCITIES SMD 1224100 -11.6959 -11.6476 1.52683 0 0 -582.917 PRESSURE: 1224100 -11785.7 -250.415 47.2017 -250.415 -11792.3 -27.3105 42.6994 -33.0709 -13766.9 GPRESSURE: 1224100 662.972 -66.765 76.9527 -45.8662 610.455 112.274 84.6942 5.51138 -1663.8 PRESSAVG: 1224100 790.608 -182.391 83.9029 -182.391 635.947 -43.668 79.3689 -47.6111 -1284.99 GPRESSAVG: 1224100 786.88 -173.549 83.3274 -178.385 637.625 -48.9264 78.7418 -29.3499 -1286.41 ENERGY: 1224100 6402.6620 12116.2197 4988.0464 267.2354 -113359.7220 1100.2869 1.8251 0.0000 34996.7547 -53486.6917 306.6198 -88483.4463 -53306.2288 307.0442 -12448.2750 -130.1257 455390.1799 47.1876 46.0329 SMD 1224200 -12.0198 -11.6858 1.33587 0 0 -569.719 PRESSURE: 1224200 -10974.3 -137.723 234.506 -137.723 -11816.1 93.7408 231.733 94.1914 -13657.8 GPRESSURE: 1224200 1184.18 -157.563 -27.0108 -158.204 611.751 105.637 25.1929 19.307 -1256.31 PRESSAVG: 1224200 732.876 -138.791 189.54 -138.791 579.948 -19.8769 185.437 -20.7725 -1329.07 GPRESSAVG: 1224200 729.379 -151.116 174.997 -139.341 584.613 -19.9478 197.596 -24.7584 -1329.58 ENERGY: 1224200 6308.8546 12192.7842 4987.0478 245.7481 -113549.3745 1308.1382 2.1821 0.0000 35093.2973 -53411.3222 307.4656 -88504.6195 -53227.6831 307.4826 -12149.4079 179.8755 455234.8874 -5.4141 -5.1953 LDB: ============= START OF LOAD BALANCING ============== 28509.6 LDB: ============== END OF LOAD BALANCING =============== 28509.6 SMD 1224300 -11.9065 -11.3433 1.2909 0 0 -566.664 PRESSURE: 1224300 -10977.8 -459.559 243.339 -459.559 -11592.7 -121.549 246.849 -127.558 -13347.6 GPRESSURE: 1224300 958.298 -215.746 153.677 -271.782 796.198 -127.28 -116.312 -39.2148 -1177.82 PRESSAVG: 1224300 698.318 -150.995 153.098 -150.995 646.227 39.3137 153.028 35.3021 -1347.13 GPRESSAVG: 1224300 689.198 -147.228 168.768 -153.083 642.597 45.3636 134.882 29.0631 -1348.49 ENERGY: 1224300 6479.8481 12083.3618 5003.8644 230.4047 -113471.9935 1389.1960 2.3268 0.0000 34928.6273 -53354.3644 306.0229 -88282.9917 -53172.2256 307.5417 -11972.6892 192.2241 456155.9969 -0.8613 -5.5640 LDB: ============= START OF LOAD BALANCING ============== 28511.9 LDB: TIME 28511.9 LOAD: AVG 1.54439 MAX 1.59808 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25977 LDB: TIME 28511.9 LOAD: AVG 1.54439 MAX 1.59808 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25977 LDB: ============== END OF LOAD BALANCING =============== 28511.9 SMD 1224400 -11.8313 -11.4347 1.6005 0 0 -588.244 PRESSURE: 1224400 -11117.7 -591.489 617.136 -591.489 -11782 -478.681 624.312 -487.273 -13899 GPRESSURE: 1224400 687.467 -302.362 535.47 -178.658 461.627 -369.131 346.122 -253.326 -1675.45 PRESSAVG: 1224400 785.115 -244.971 108.69 -244.971 556.596 29.8497 116.315 23.1936 -1343.3 GPRESSAVG: 1224400 789.356 -239.517 97.577 -250.333 557.476 24.5524 125.862 32.6351 -1349.08 ENERGY: 1224400 6416.7979 12214.2658 5023.2564 247.0535 -113578.3967 1383.2895 1.3287 0.0000 34941.3772 -53351.0278 306.1346 -88292.4050 -53172.0949 307.7025 -12266.2341 -175.4501 456138.6509 -0.5298 -0.7489 SMD 1224500 -11.6034 -11.5778 1.5443 0 0 -584.408 PRESSURE: 1224500 -11898.4 -586.31 193.713 -586.31 -11641.4 -516.891 201.119 -531.326 -14009.5 GPRESSURE: 1224500 354.432 -205.009 122.426 -295.706 423.006 -179.929 74.3792 -304.254 -1780.28 PRESSAVG: 1224500 811.303 -80.6854 126.391 -80.6854 592.495 -59.8288 129.315 -71.6323 -1374.25 GPRESSAVG: 1224500 822.359 -76.8491 126.279 -80.144 595.504 -64.8818 132.108 -69.2609 -1374.57 ENERGY: 1224500 6392.1576 12086.0507 5006.1225 248.1682 -113519.1581 1364.1320 1.0364 0.0000 35011.2669 -53410.2239 306.7469 -88421.4908 -53225.1447 307.3086 -12516.4539 -334.2806 456047.4757 9.8492 14.4300 SMD 1224600 -11.6957 -11.5559 1.82262 0 0 -603.815 PRESSURE: 1224600 -11551 -286.54 -110.128 -286.54 -11065.2 -244.14 -97.6682 -248.34 -13063.3 GPRESSURE: 1224600 778.918 -13.9162 -169.842 36.7272 718.09 -174.998 -102.314 -230.047 -1028.48 PRESSAVG: 1224600 784.392 -70.2676 142.488 -70.2676 581.976 -182.643 153.928 -192.049 -1382.27 GPRESSAVG: 1224600 778.432 -84.4781 151.59 -59.8173 578.568 -182.488 151.392 -192.614 -1374.48 ENERGY: 1224600 6322.7470 12185.8023 5024.4286 259.7992 -113523.5247 1324.4872 0.5974 0.0000 34974.9604 -53430.7026 306.4289 -88405.6630 -53239.4656 307.5779 -11893.1613 156.1755 455895.4097 -5.3014 -5.8258 SMD 1224700 -11.953 -11.7078 1.40823 0 0 -575.094 PRESSURE: 1224700 -11715.4 -315.645 913.125 -315.645 -11536.3 -148.083 924.237 -159.962 -13809.1 GPRESSURE: 1224700 615.893 -161.107 600.873 -17.4555 454.432 -128.485 461.353 40.4431 -1744.09 PRESSAVG: 1224700 836.799 -14.4133 280.067 -14.4133 533.709 -7.11341 292.382 -15.1524 -1335.87 GPRESSAVG: 1224700 836.09 -10.6826 268.299 -19.5757 539.017 4.55034 294.252 -21.7126 -1345.01 ENERGY: 1224700 6315.0125 12130.2326 5043.3170 247.5815 -113340.1742 1149.7814 1.0152 0.0000 35026.2199 -53427.0141 306.8780 -88453.2340 -53236.7834 306.3155 -12353.5842 -224.5881 456762.1154 11.5447 10.0312 SMD 1224800 -11.7184 -11.5678 1.95893 0 0 -613.425 PRESSURE: 1224800 -11546.2 49.101 378.617 49.101 -11822.8 -318.948 400.317 -326.853 -14236.8 GPRESSURE: 1224800 820.316 44.4568 184.364 -6.50462 466.632 -197.436 184.827 -143.892 -1875.88 PRESSAVG: 1224800 777.152 59.5274 123.29 59.5274 613.555 -174.988 138.417 -183.473 -1325.53 GPRESSAVG: 1224800 778.8 52.0685 123.343 53.0474 616.775 -173.692 136.879 -173.984 -1324.19 ENERGY: 1224800 6257.5279 12089.1834 5040.3509 244.3283 -113635.2604 1349.3690 1.0685 0.0000 35107.5829 -53545.8494 307.5908 -88653.4323 -53354.4935 307.9650 -12535.2622 -196.3092 455122.0470 21.7262 23.7942 SMD 1224900 -11.8662 -11.4214 1.63375 0 0 -590.901 PRESSURE: 1224900 -11478 -353.971 351.235 -353.971 -11553.9 -48.7794 378.764 -61.1456 -13491.4 GPRESSURE: 1224900 702.511 -77.3271 214.411 -108.853 760.854 -4.8887 151.208 7.14814 -1235.58 PRESSAVG: 1224900 754.822 -71.2401 108.694 -71.2401 714.094 -145.93 132.04 -157.538 -1426.12 GPRESSAVG: 1224900 754.814 -56.4416 116.157 -62.7797 706.003 -147.577 121.581 -170.967 -1417.21 ENERGY: 1224900 6319.3419 12165.9906 5024.3878 247.7014 -113694.3579 1442.1530 2.4759 0.0000 34942.1820 -53550.1252 306.1417 -88492.3072 -53363.5680 306.7767 -12174.4403 75.9276 454482.9966 14.2668 14.5374 SMD 1225000 -11.7209 -11.6872 1.7477 0 0 -598.888 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1225000 -11670.4 -210.86 13.4638 -210.86 -11187.2 -5.95591 45.6114 -12.8895 -13621.6 GPRESSURE: 1225000 802.194 98.5927 -31.3733 -57.7066 896.893 25.9393 -57.8018 72.9972 -1343.93 PRESSAVG: 1225000 687.725 -54.9132 -52.6247 -54.9132 688.702 -114.999 -21.8636 -122.823 -1399.21 GPRESSAVG: 1225000 688.237 -59.5335 -43.185 -61.2767 687.882 -127.089 -9.75129 -122.071 -1400.81 TIMING: 1225000 CPU: 28483.9, 0.0234164/step Wall: 28483.9, 0.0234164/step, 31.0593 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1225000 6331.7409 12192.3325 4977.3700 257.2190 -113793.1226 1492.4960 2.7893 0.0000 35003.6005 -53535.5745 306.6798 -88539.1749 -53353.6628 306.7981 -12159.7754 118.3858 454073.8753 -7.5937 -8.2286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1225000 WRITING COORDINATES TO DCD FILE AT STEP 1225000 WRITING COORDINATES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART VELOCITIES SMD 1225100 -11.8876 -11.6234 2.00297 0 0 -616.694 PRESSURE: 1225100 -11853.1 -233.165 147.042 -233.165 -11471.1 -266.423 158.233 -261.496 -13566.6 GPRESSURE: 1225100 674.424 -126.518 12.6241 -2.21673 309.335 -315.548 -64.9319 -146.453 -1423.45 PRESSAVG: 1225100 725.796 -34.7897 72.9384 -34.7897 729.324 -24.6741 90.4796 -22.7274 -1323.52 GPRESSAVG: 1225100 722.95 -37.2235 61.8128 -21.0312 727.998 -28.0376 90.1172 -21.8098 -1331.58 ENERGY: 1225100 6459.3459 12038.4451 5024.1583 251.6952 -113651.0816 1314.6338 1.7283 0.0000 35053.6728 -53507.4022 307.1185 -88561.0750 -53323.4525 307.7562 -12296.9018 -146.5650 454425.8335 43.8656 39.7882 SMD 1225200 -11.8614 -11.467 1.63075 0 0 -590.902 PRESSURE: 1225200 -11501.7 -417.597 -17.9188 -417.597 -11000.5 104.326 -12.1044 109.519 -13641.9 GPRESSURE: 1225200 730.694 -226.331 90.5845 -44.6859 848.984 -120.366 173.124 225.065 -1284.15 PRESSAVG: 1225200 707.398 -119.473 -8.60681 -119.473 647.82 -67.2779 -0.0145426 -62.1799 -1342.28 GPRESSAVG: 1225200 700.164 -126.292 -1.20296 -125.493 651.533 -64.8252 3.05528 -52.7575 -1333.7 ENERGY: 1225200 6390.0664 12311.9951 4983.3326 241.9637 -113606.8842 1302.0758 0.4674 0.0000 34844.9089 -53532.0743 305.2894 -88376.9831 -53348.0950 307.4477 -12048.0276 98.5098 454195.3411 4.3133 5.9975 SMD 1225300 -11.7803 -11.4448 1.86361 0 0 -607.15 PRESSURE: 1225300 -11529.4 185.356 -16.6548 185.356 -11350.5 361.754 -16.4602 362.247 -13642.5 GPRESSURE: 1225300 710.987 143.664 74.3995 55.1026 417.523 128.944 71.978 165.664 -1297.67 PRESSAVG: 1225300 822.515 -115.617 1.05795 -115.617 665.754 37.3139 5.8628 38.7856 -1443.25 GPRESSAVG: 1225300 833.852 -104.07 -5.26253 -114.869 670.029 44.6791 6.42583 25.2549 -1444.92 ENERGY: 1225300 6309.4277 12245.2582 4961.1955 239.0982 -113642.4831 1324.1132 0.6662 0.0000 35062.8613 -53499.8628 307.1990 -88562.7241 -53314.5462 307.6206 -12174.1115 -56.3859 453384.4998 15.0049 19.6536 SMD 1225400 -11.8642 -11.6293 1.3215 0 0 -569.554 PRESSURE: 1225400 -11380.5 3.59395 29.6181 3.59395 -11888.6 133.626 35.375 124.38 -14302.1 GPRESSURE: 1225400 1006.28 -15.1936 53.9382 -101.036 448.387 79.1656 -127.032 108.093 -1682.34 PRESSAVG: 1225400 789.118 31.1689 -15.3553 31.1689 628.116 35.4009 -11.8133 31.4828 -1400.32 GPRESSAVG: 1225400 793.275 18.7871 -20.1707 25.1069 634.895 23.4485 -13.775 45.4667 -1406.05 ENERGY: 1225400 6460.0083 12174.2824 5068.6160 238.9900 -113788.1157 1362.5254 1.2341 0.0000 35028.1159 -53454.3436 306.8946 -88482.4595 -53270.3574 307.7085 -12523.7156 -75.8896 454827.7637 5.6377 7.3736 SMD 1225500 -11.7089 -11.5966 1.57932 0 0 -587.536 PRESSURE: 1225500 -11877.4 -146.105 75.0518 -146.105 -12258.7 -47.4433 85.2116 -47.2892 -14164 GPRESSURE: 1225500 455.574 94.4083 -105.42 31.1038 94.1458 -44.6733 112.734 -34.0835 -1844.91 PRESSAVG: 1225500 865.286 34.9599 16.9071 34.9599 632.669 -53.1353 23.6773 -57.7133 -1524.73 GPRESSAVG: 1225500 852.603 43.2669 28.0972 40.9788 626.428 -35.444 14.221 -72.8496 -1522.56 ENERGY: 1225500 6353.0540 12262.3636 5011.8556 252.6180 -113673.5883 1167.5974 1.0658 0.0000 35180.4398 -53444.5943 308.2291 -88625.0341 -53254.3899 307.7001 -12766.7125 -431.7293 454611.2207 -8.9242 -14.5094 SMD 1225600 -11.9461 -11.5638 1.38589 0 0 -574.167 PRESSURE: 1225600 -11475.8 45.5093 289.182 45.5093 -11625 -220.8 280.941 -210.704 -13257 GPRESSURE: 1225600 872.505 123.789 92.7212 81.0446 560.653 -161.619 265.62 -142.335 -1101.42 PRESSAVG: 1225600 713.114 140.633 -91.5262 140.633 608.635 12.46 -92.6585 18.5131 -1351.21 GPRESSAVG: 1225600 717.577 139.578 -94.7336 137.552 603.674 7.11787 -76.3641 28.1012 -1348.66 ENERGY: 1225600 6358.6620 12212.2889 4990.3423 260.0703 -113483.1089 1195.9954 2.0967 0.0000 34843.9236 -53619.7297 305.2808 -88463.6533 -53438.3346 308.0395 -12119.2839 110.5801 454276.9311 -9.8216 -9.1355 SMD 1225700 -11.7106 -11.3768 1.47652 0 0 -580.533 PRESSURE: 1225700 -11179.8 283.441 199.578 283.441 -11706.1 85.1738 195.462 94.1709 -13220.2 GPRESSURE: 1225700 960.66 96.8669 161.895 -2.5991 670.655 57.9161 256.063 119.531 -815.307 PRESSAVG: 1225700 781.493 82.5669 -61.1447 82.5669 509.674 -2.86188 -65.0274 4.06498 -1313.48 GPRESSAVG: 1225700 782.738 80.1377 -56.6136 80.7227 513.334 -16.5063 -67.7092 -0.524377 -1309.95 ENERGY: 1225700 6263.5676 12230.7479 4961.8075 242.1222 -113570.2334 1306.1213 1.4409 0.0000 35008.7566 -53555.6695 306.7250 -88564.4261 -53367.7288 307.2413 -12035.3552 272.0024 455129.6589 -7.4363 -4.6270 SMD 1225800 -11.509 -11.4754 1.52835 0 0 -584.204 PRESSURE: 1225800 -11340.6 299.339 169.451 299.339 -12006.3 -450.948 182.845 -454.255 -13858.7 GPRESSURE: 1225800 590.293 138.789 -30.591 220.896 143.229 -339.557 32.3738 -207.675 -1569.48 PRESSAVG: 1225800 710.707 53.5216 -25.0317 53.5216 632.495 -94.2329 -23.8946 -90.672 -1360.02 GPRESSAVG: 1225800 711.65 61.5681 -41.1923 46.4424 625.181 -85.2901 -29.1535 -79.4017 -1362.88 ENERGY: 1225800 6424.2819 12284.9491 5026.7748 262.5701 -113647.7203 1045.5736 0.8683 0.0000 34954.9341 -53647.7684 306.2534 -88602.7025 -53466.7050 307.1259 -12401.8842 -278.6531 454466.1963 -5.6072 -8.6842 SMD 1225900 -11.6435 -11.4749 1.54009 0 0 -585.089 PRESSURE: 1225900 -11903.4 59.5569 72.6707 59.5569 -11616.5 -39.5637 85.2458 -46.0452 -13820.4 GPRESSURE: 1225900 381.881 37.8354 -13.8521 -114.397 258.395 16.2344 -1.08125 -45.7281 -1468.75 PRESSAVG: 1225900 976.097 30.2948 -16.9699 30.2948 426.785 -117.788 -3.00993 -122.118 -1421.02 GPRESSAVG: 1225900 967.622 21.2422 -5.55408 37.4533 434.212 -111.504 -3.43332 -130.652 -1413.93 ENERGY: 1225900 6247.5593 12249.4091 4967.5414 271.8382 -113406.2490 970.1134 1.2277 0.0000 35127.0120 -53571.5479 307.7610 -88698.5599 -53385.6530 307.5992 -12446.7790 -276.1589 454755.4020 -6.0476 -4.0332 SMD 1226000 -11.9681 -11.4921 1.40622 0 0 -575.857 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1226000 -11469.1 34.6838 -179.247 34.6838 -11791.2 204.32 -174.473 206.881 -13548.2 GPRESSURE: 1226000 834.656 104.165 -193.51 140.228 416.185 106.385 -125.368 -9.39343 -1390.95 PRESSAVG: 1226000 728.081 39.5452 -83.2256 39.5452 608.642 -99.989 -75.0877 -101.608 -1368.71 GPRESSAVG: 1226000 728.361 50.4994 -89.0315 36.0342 611.788 -116.718 -75.7139 -89.3582 -1375.7 TIMING: 1226000 CPU: 28507.2, 0.0232335/step Wall: 28507.2, 0.0232335/step, 30.8102 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1226000 6291.8391 12306.0247 5037.4840 254.5793 -113515.8643 1141.7646 1.3449 0.0000 34918.8960 -53563.9317 305.9376 -88482.8277 -53376.8459 307.6439 -12269.5130 -46.7018 455109.4574 -10.6625 -11.8503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1226000 WRITING COORDINATES TO DCD FILE AT STEP 1226000 WRITING COORDINATES TO RESTART FILE AT STEP 1226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1226000 FINISHED WRITING RESTART VELOCITIES SMD 1226100 -11.6275 -11.2854 1.48748 0 0 -581.572 PRESSURE: 1226100 -11332.8 128.825 -5.41088 128.825 -11616.7 -141.057 -0.792146 -139.599 -13769.5 GPRESSURE: 1226100 1064.49 185.982 94.5383 118.95 572.67 -54.1132 -96.9449 -15.3556 -1457.55 PRESSAVG: 1226100 826.627 111.966 11.5872 111.966 662.004 -17.5738 15.8405 -17.8237 -1478.68 GPRESSAVG: 1226100 830.165 92.5934 22.0043 117.281 653.124 -5.68924 17.3362 -27.8983 -1475.44 ENERGY: 1226100 6310.3545 12280.6899 5017.4866 270.9530 -113557.0961 1239.3559 1.3317 0.0000 34878.1257 -53558.7988 305.5804 -88436.9245 -53375.2566 307.3505 -12239.6727 59.8694 454583.3186 3.3181 2.6169 SMD 1226200 -11.8175 -11.3766 1.06822 0 0 -552.512 PRESSURE: 1226200 -11722 3.99803 165.998 3.99803 -11875.6 -340.121 170.588 -338.058 -12974.7 GPRESSURE: 1226200 644.097 100.328 85.1594 90.9365 517.066 -47.2101 -103.632 -148.394 -908.704 PRESSAVG: 1226200 644.815 54.7864 18.389 54.7864 675.537 -80.4285 28.5245 -82.1887 -1283.44 GPRESSAVG: 1226200 660.929 62.9116 1.54514 62.9121 674.446 -77.8352 21.1055 -88.3913 -1293.86 ENERGY: 1226200 6334.7841 12129.0652 4997.6698 252.4677 -113460.4353 1267.9621 1.7208 0.0000 34963.9810 -53512.7845 306.3327 -88476.7655 -53324.9043 306.7508 -12190.7592 84.1528 455696.9228 12.3044 13.8386 SMD 1226300 -11.8748 -11.1835 1.36139 0 0 -572.951 PRESSURE: 1226300 -12253.5 -208.098 -72.2683 -208.098 -11632.1 27.22 -72.5057 33.0834 -13524.2 GPRESSURE: 1226300 322.087 -179.855 -122.438 -185.083 478.9 148.723 48.018 28.2833 -1530.32 PRESSAVG: 1226300 607.462 110.02 13.9811 110.02 612.416 -112.798 13.2897 -110.861 -1207.93 GPRESSAVG: 1226300 593.83 107.038 24.2029 104.04 618.062 -124.002 16.5473 -103.602 -1200.59 ENERGY: 1226300 6312.7779 12256.0335 5013.2106 242.7784 -113387.9161 1061.5716 1.2619 0.0000 34958.3108 -53541.9713 306.2830 -88500.2820 -53361.6053 307.0750 -12469.9418 -243.1105 456020.9853 3.9838 3.7688 SMD 1226400 -11.6753 -11.3281 1.63986 0 0 -592.368 PRESSURE: 1226400 -12004.7 -69.0065 -240.941 -69.0065 -10803.9 -76.3499 -232.241 -73.7084 -13028 GPRESSURE: 1226400 515.547 49.5399 -144.307 -25.581 1114.6 164.669 0.244556 185.759 -903.311 PRESSAVG: 1226400 504.756 28.5743 -55.2531 28.5743 701.921 -21.0096 -48.8192 -20.115 -1250.03 GPRESSAVG: 1226400 496.953 30.8643 -42.421 19.8389 696.796 -20.1335 -50.9588 -22.3482 -1246.67 ENERGY: 1226400 6316.3525 12245.3376 5005.9029 238.4934 -113653.2692 1307.6708 1.3712 0.0000 35030.3658 -53507.7750 306.9143 -88538.1408 -53321.7652 307.7625 -11945.5474 242.2796 454077.7113 -14.4511 -17.6391 SMD 1226500 -12.0462 -11.3492 1.51614 0 0 -583.842 PRESSURE: 1226500 -11753 -166.973 -148.13 -166.973 -11868.1 18.943 -137.511 18.8988 -13652.8 GPRESSURE: 1226500 497.528 -39.951 -138.597 -74.9985 323.017 137.845 -120.608 -0.438844 -1513.19 PRESSAVG: 1226500 684.457 10.4446 52.4699 10.4446 635.499 42.4648 59.9545 42.7466 -1268.77 GPRESSAVG: 1226500 683.106 3.99881 36.7913 11.5862 642.097 37.631 60.0965 49.702 -1269.97 ENERGY: 1226500 6311.4708 12222.0036 5073.4613 258.1764 -113385.4140 1013.9292 1.8956 0.0000 35001.9511 -53502.5259 306.6653 -88504.4771 -53322.3210 307.8773 -12424.6290 -230.8814 454081.0766 17.0603 18.4115 SMD 1226600 -12.072 -11.3311 1.52157 0 0 -584.288 PRESSURE: 1226600 -11609.2 -494.66 4.44032 -494.66 -11971.6 150.431 7.9791 156.327 -13493.8 GPRESSURE: 1226600 645.222 -325.449 -35.5792 -228.67 465.705 81.6324 -156.758 -30.8317 -1547.7 PRESSAVG: 1226600 639.86 -17.7491 -82.3746 -17.7491 658.527 5.63455 -74.0352 9.62905 -1251.76 GPRESSAVG: 1226600 647.335 -3.02892 -83.9351 -11.6311 653.349 23.2906 -67.866 -4.97994 -1251 ENERGY: 1226600 6272.2803 12242.1328 5083.0566 245.9002 -113419.9613 940.8189 1.9180 0.0000 35072.2241 -53561.6303 307.2810 -88633.8543 -53376.4530 307.9675 -12358.2093 -145.5914 454703.4570 15.5441 16.5624 SMD 1226700 -11.7843 -11.1636 1.39783 0 0 -575.761 PRESSURE: 1226700 -11107.2 -439.983 -91.4332 -439.983 -11536.9 148.758 -85.2164 157.423 -13357 GPRESSURE: 1226700 935.185 -291.279 -125.384 -289.146 910.355 48.8868 58.4511 140.39 -1170.94 PRESSAVG: 1226700 679.219 -89.2642 -100.783 -89.2642 501.676 -58.415 -95.8198 -53.6209 -1243.12 GPRESSAVG: 1226700 689.416 -97.7188 -103.694 -94.5053 498.822 -62.1172 -97.0616 -47.0716 -1250.05 ENERGY: 1226700 6362.4620 12104.6826 4996.7885 249.8761 -113633.5852 1324.0215 2.7646 0.0000 34999.4855 -53593.5044 306.6437 -88592.9899 -53417.5866 307.0435 -12000.3676 224.8681 453619.4409 -20.7418 -20.6041 SMD 1226800 -11.7756 -11.338 1.57027 0 0 -587.811 PRESSURE: 1226800 -11982.6 -98.8257 56.9554 -98.8257 -11901.9 355.011 57.1061 361.913 -13373.5 GPRESSURE: 1226800 387.506 -119.372 6.37702 103.886 490.295 263.848 30.1318 141.398 -1492.6 PRESSAVG: 1226800 678.437 -41.8008 36.0275 -41.8008 570.987 -23.5191 42.3094 -15.3095 -1280.71 GPRESSAVG: 1226800 672.126 -41.6241 44.9112 -41.3026 586.827 -34.5591 46.1345 -15.1078 -1288.53 ENERGY: 1226800 6285.3716 12152.8480 5014.4529 251.6331 -113214.0883 842.6984 2.6450 0.0000 35127.3938 -53537.0455 307.7644 -88664.4393 -53342.6718 307.2906 -12419.3290 -204.9341 454133.2438 -10.4301 -9.8584 SMD 1226900 -11.7588 -11.2308 1.3346 0 0 -571.506 PRESSURE: 1226900 -11781.8 -285.585 -223.505 -285.585 -11576.5 -115.144 -220.796 -112.233 -13750.3 GPRESSURE: 1226900 908.605 -51.9783 -77.1886 -66.9482 527.714 -116.223 34.5164 -139.908 -1340.62 PRESSAVG: 1226900 697.111 -118.897 -40.0912 -118.897 541.322 76.2058 -38.8211 80.8893 -1239.25 GPRESSAVG: 1226900 695.466 -111.302 -42.1639 -113.945 530.593 89.4884 -41.981 81.9128 -1227.74 ENERGY: 1226900 6362.0832 12142.2177 4981.6918 253.0197 -113478.6899 1075.1914 2.2881 0.0000 35231.0934 -53431.1045 308.6729 -88662.1979 -53249.1483 307.6077 -12369.5141 31.8991 453347.7866 -0.2722 -0.5596 SMD 1227000 -12.2525 -11.2073 1.29619 0 0 -568.907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1227000 -12095.6 349.161 14.0141 349.161 -11255.6 -350.428 27.6912 -346.764 -13853.1 GPRESSURE: 1227000 505.856 361.613 26.675 264.132 739.717 -134.267 67.3723 -175.236 -1638.14 PRESSAVG: 1227000 726.379 -168.71 -17.8422 -168.71 619.749 -29.6324 -4.99203 -26.947 -1284.88 GPRESSAVG: 1227000 732.395 -171.137 -15.1918 -174.479 616.094 -39.1305 -3.76911 -23.2031 -1292.16 TIMING: 1227000 CPU: 28530.6, 0.0234295/step Wall: 28530.6, 0.0234295/step, 31.0636 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1227000 6370.2980 12226.4506 5033.6187 239.7135 -113624.2646 1171.0590 1.1880 0.0000 35202.8755 -53379.0613 308.4257 -88581.9368 -53192.2146 308.4124 -12401.4345 -130.8557 454017.7495 20.4178 18.7752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1227000 WRITING COORDINATES TO DCD FILE AT STEP 1227000 WRITING COORDINATES TO RESTART FILE AT STEP 1227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1227000 FINISHED WRITING RESTART VELOCITIES SMD 1227100 -11.993 -11.1417 1.40137 0 0 -576.284 PRESSURE: 1227100 -11905.4 -407.074 124.998 -407.074 -11922.9 -132.859 138.206 -141.692 -13369.3 GPRESSURE: 1227100 396.427 -200.686 180.574 -313.481 397.475 8.07834 182.118 -138.413 -1075.49 PRESSAVG: 1227100 734.776 -92.4887 -67.1197 -92.4887 535.653 -82.7609 -59.2483 -89.2484 -1362.3 GPRESSAVG: 1227100 735.715 -93.7309 -76.8299 -85.5399 538.34 -76.0113 -51.5571 -94.1266 -1356.41 ENERGY: 1227100 6276.8450 12236.0218 5032.6077 258.6290 -113643.0023 1182.5357 1.0961 0.0000 35305.2087 -53350.0583 309.3223 -88655.2671 -53157.8230 308.5527 -12399.1950 -93.8636 454951.9985 -30.6240 -27.4534 SMD 1227200 -12.0417 -11.2217 1.43176 0 0 -578.466 PRESSURE: 1227200 -11397.8 -644.7 -593.637 -644.7 -11586.8 22.0604 -584.916 25.0687 -12903.5 GPRESSURE: 1227200 836.292 -442.949 -157.65 -316.276 727.739 -7.87244 -169.692 -2.81072 -912.562 PRESSAVG: 1227200 736.108 -113.978 -18.5696 -113.978 518.488 22.9435 -9.05532 21.7667 -1183.17 GPRESSAVG: 1227200 729.614 -117.15 -6.52058 -104.522 517.247 22.8764 -10.6991 23.3359 -1182.05 ENERGY: 1227200 6396.5168 12277.3776 5056.9590 235.5607 -113594.2543 1431.6341 1.0594 0.0000 35051.8945 -53143.2521 307.1029 -88195.1466 -52959.9434 308.8067 -11962.7173 217.1563 454972.4070 23.8082 21.6034 SMD 1227300 -11.8167 -11.2072 1.65635 0 0 -594.139 PRESSURE: 1227300 -11115.7 -385.302 112.23 -385.302 -11475.1 -297.45 121.245 -296.329 -12963.1 GPRESSURE: 1227300 1102.8 -237.922 169.386 5.55838 966.754 -236.588 133.167 -157.724 -736.647 PRESSAVG: 1227300 869.227 -41.0761 -3.5255 -41.0761 487.137 -73.0118 8.14199 -69.5249 -1320.74 GPRESSAVG: 1227300 875.847 -42.3004 -7.29649 -42.1046 487.296 -82.0558 0.858813 -73.2074 -1328.65 ENERGY: 1227300 6470.4656 12174.7889 5013.4759 257.1255 -113402.7983 1283.9554 1.6501 0.0000 35054.0643 -53147.2726 307.1219 -88201.3370 -52966.3376 308.4582 -11851.3011 444.3009 454744.1238 11.8737 11.4978 SMD 1227400 -11.9953 -11.0984 1.61187 0 0 -591.118 PRESSURE: 1227400 -11648.1 -222.996 207.451 -222.996 -11481.2 -203.343 218.957 -192.772 -13323.2 GPRESSURE: 1227400 603.873 -170.878 209.943 42.555 422.026 -168.306 248.905 -35.8284 -1449.95 PRESSAVG: 1227400 789.003 -85.2494 19.2749 -85.2494 497.403 -142.829 26.6331 -137.655 -1314.85 GPRESSAVG: 1227400 780.974 -84.5108 18.201 -91.1526 500.234 -138.68 30.3414 -136.205 -1308.91 ENERGY: 1227400 6360.8881 12230.8161 5105.4041 237.4380 -113322.6176 1047.7734 1.9861 0.0000 35125.8419 -53212.4699 307.7508 -88338.3119 -53030.6481 307.6948 -12150.8081 -141.3518 456002.7217 -9.4804 -9.2328 SMD 1227500 -11.8605 -11.4229 1.30406 0 0 -569.801 PRESSURE: 1227500 -12034.7 -274.586 -16.1595 -274.586 -11457.1 209.507 2.114 226.507 -14205.5 GPRESSURE: 1227500 485.147 -318.377 -84.0435 -123.415 457.903 76.3496 11.5668 188.184 -1935.64 PRESSAVG: 1227500 830.158 -67.5851 42.5505 -67.5851 506.776 -121.242 57.1636 -107.962 -1304.99 GPRESSAVG: 1227500 834.597 -64.1018 52.7652 -71.8635 500.57 -109.544 52.4215 -112.762 -1306.76 ENERGY: 1227500 6305.2056 12287.3805 5078.2718 230.6399 -113625.8914 1101.2052 1.6959 0.0000 35561.9749 -53059.5175 311.5719 -88621.4924 -52871.1758 309.6391 -12565.7677 -330.8617 456350.3304 10.6474 9.4675 SMD 1227600 -12.4366 -11.3934 1.572 0 0 -588.487 PRESSURE: 1227600 -11705.9 -7.45403 39.9568 -7.45403 -11256.5 -218.932 52.2498 -205.429 -13915.9 GPRESSURE: 1227600 849.62 -10.9829 67.7073 -11.4172 841.797 -255.254 168.051 -81.2781 -1617.38 PRESSAVG: 1227600 852.466 -22.1846 153.185 -22.1846 590.529 -39.5164 168.815 -22.6534 -1318.08 GPRESSAVG: 1227600 849.378 -25.9466 137.765 -17.0558 598.206 -52.0611 169.205 -15.6747 -1316.07 ENERGY: 1227600 6389.4854 12213.3191 5015.3597 254.9992 -113430.2810 1297.2483 1.9007 0.0000 35261.9869 -52995.9819 308.9436 -88257.9687 -52808.7195 309.9988 -12292.7620 24.6784 455949.2852 41.6386 43.8365 SMD 1227700 -12.4612 -11.4117 1.67857 0 0 -595.961 PRESSURE: 1227700 -11888.2 34.9848 86.8631 34.9848 -11589.3 -456.944 100.7 -448.752 -13163.8 GPRESSURE: 1227700 625.142 -51.2915 145.474 -23.0004 607.989 -260.297 202.119 -397.095 -1172.84 PRESSAVG: 1227700 801.855 -78.0473 78.0292 -78.0473 485.197 -100.205 92.1795 -92.4453 -1359.11 GPRESSAVG: 1227700 795.269 -84.531 88.2614 -66.9492 492.82 -100.343 88.3472 -83.5683 -1368.75 ENERGY: 1227700 6440.2578 12249.5743 5028.9937 264.4282 -113201.1149 1202.4291 0.9116 0.0000 35085.3608 -52929.1595 307.3961 -88014.5202 -52748.5330 309.6765 -12213.7828 20.0967 457379.0247 -24.0182 -26.8883 SMD 1227800 -11.9316 -11.5706 1.78306 0 0 -603.29 PRESSURE: 1227800 -11543.1 -337.429 53.7563 -337.429 -11926.9 -317.097 66.3709 -314.74 -13549.2 GPRESSURE: 1227800 663.928 -212.649 -31.2377 -207.188 209.003 -138.893 -47.6888 -21.0231 -1470.12 PRESSAVG: 1227800 790.065 31.2594 119.228 31.2594 614.273 -59.1106 132.095 -54.7218 -1279.8 GPRESSAVG: 1227800 796.219 34.0865 111.556 23.3697 596.992 -49.1533 146.158 -60.3026 -1277.6 ENERGY: 1227800 6422.2146 12400.3723 4983.7162 230.9194 -113305.8530 1198.7940 1.0337 0.0000 35260.4215 -52808.3812 308.9299 -88068.8027 -52620.3614 309.3617 -12339.7309 -199.0619 456489.9105 41.5122 38.5363 SMD 1227900 -11.7484 -11.3597 1.41198 0 0 -577.578 PRESSURE: 1227900 -11052.8 -402.446 520.516 -402.446 -11338.4 -307.203 529.624 -307.583 -13043.6 GPRESSURE: 1227900 883.051 84.8033 404.146 -123.55 580.647 -148.303 404.69 -251.261 -1315.37 PRESSAVG: 1227900 861.833 -129.945 119.665 -129.945 478.52 -131.832 131.492 -134.532 -1347.66 GPRESSAVG: 1227900 861.717 -123.962 129.173 -128.023 488.801 -131.078 115.413 -142.155 -1346.74 ENERGY: 1227900 6449.6525 12326.7936 5063.6570 242.9300 -113404.7113 1273.3206 1.5599 0.0000 35247.1659 -52799.6318 308.8137 -88046.7977 -52621.4331 310.2870 -11811.5956 49.4430 455855.0165 -2.4364 1.2600 SMD 1228000 -11.9101 -11.4047 1.4697 0 0 -581.657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1228000 -11751.6 273.848 -22.1231 273.848 -11603.4 9.44016 -19.137 12.044 -13321.5 GPRESSURE: 1228000 547.121 233.932 -16.4012 56.1933 446.866 -22.6339 101.595 40.9661 -1125.57 PRESSAVG: 1228000 809.569 -58.4561 98.5025 -58.4561 568.865 -26.774 101.409 -26.1313 -1347.74 GPRESSAVG: 1228000 807.683 -59.1793 93.8951 -54.346 574.557 -39.2064 107.44 -20.2042 -1339.27 TIMING: 1228000 CPU: 28553.9, 0.0232641/step Wall: 28553.9, 0.0232641/step, 30.8378 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1228000 6437.9477 12428.7399 5059.4397 250.4338 -113402.3092 1184.6808 2.0623 0.0000 35140.0703 -52898.9346 307.8754 -88039.0049 -52714.7167 309.6303 -12225.4920 -43.8595 455830.2501 10.2320 14.3239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1228000 WRITING COORDINATES TO DCD FILE AT STEP 1228000 WRITING COORDINATES TO RESTART FILE AT STEP 1228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1228000 FINISHED WRITING RESTART VELOCITIES SMD 1228100 -12.3912 -11.1902 1.49775 0 0 -583.676 PRESSURE: 1228100 -11576.2 -69.6417 259.005 -69.6417 -11853.8 72.4127 256.313 78.1364 -13114.5 GPRESSURE: 1228100 800.857 -130.133 207.619 -175.317 456.526 36.8309 126.176 102.231 -874.656 PRESSAVG: 1228100 757.537 -61.9412 133.971 -61.9412 462.648 -6.63824 136.617 -1.48335 -1262.23 GPRESSAVG: 1228100 766.158 -60.768 132.302 -71.1275 459.116 -8.71181 144.323 -1.39958 -1259.13 ENERGY: 1228100 6327.9337 12415.4195 5049.6893 266.1407 -113525.3854 1402.6835 2.3686 0.0000 35192.3391 -52868.8111 308.3334 -88061.1502 -52681.9078 309.3981 -12181.4946 127.5756 455461.4485 -14.0160 -11.2845 SMD 1228200 -11.8147 -11.4547 1.60449 0 0 -591.162 PRESSURE: 1228200 -10764.5 -10.4244 214.235 -10.4244 -11726.9 35.1188 208.073 41.6708 -12792.3 GPRESSURE: 1228200 1466.68 -53.4405 100.507 -4.5162 873.063 50.0789 180.362 91.7313 -435.997 PRESSAVG: 1228200 852.796 1.32572 151.918 1.32572 456.795 -53.7743 146.659 -48.8583 -1314.03 GPRESSAVG: 1228200 847.129 -7.98649 152.599 3.12715 455.783 -43.4296 150.291 -48.7208 -1314.99 ENERGY: 1228200 6386.5265 12268.5243 5090.1275 275.5232 -113674.4003 1485.9450 2.4549 0.0000 35269.0568 -52896.2422 309.0055 -88165.2989 -52712.3958 309.0380 -11761.2301 634.5817 454068.1664 -1.4812 -4.0263 LDB: ============= START OF LOAD BALANCING ============== 28603 LDB: ============== END OF LOAD BALANCING =============== 28603 SMD 1228300 -12.1443 -11.6534 1.21202 0 0 -563.962 PRESSURE: 1228300 -10987 -65.6416 106.252 -65.6416 -12151.7 -100.437 97.4449 -90.1032 -13971.1 GPRESSURE: 1228300 962.655 -141.559 93.2496 -139.344 258.43 -21.6753 16.0141 -54.6031 -1540.41 PRESSAVG: 1228300 955.138 -30.4873 60.6224 -30.4873 418.758 -128.156 56.1528 -124.312 -1357.94 GPRESSAVG: 1228300 948.144 -18.0424 59.1251 -40.4233 418.431 -129.964 49.0064 -120.055 -1360.12 ENERGY: 1228300 6367.7969 12297.8807 4995.8894 242.9536 -113437.7462 1235.3365 2.4014 0.0000 35206.6798 -53088.8079 308.4590 -88295.4876 -52897.2290 309.2172 -12369.9367 -106.4405 455649.1845 5.3186 2.1508 LDB: ============= START OF LOAD BALANCING ============== 28605.3 LDB: TIME 28605.3 LOAD: AVG 1.54328 MAX 1.59777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25988 LDB: TIME 28605.3 LOAD: AVG 1.54328 MAX 1.59777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25988 LDB: ============== END OF LOAD BALANCING =============== 28605.3 SMD 1228400 -12.0636 -11.5245 1.58766 0 0 -590.131 PRESSURE: 1228400 -11525.2 -219.98 -2.50248 -219.98 -11937 -273.75 -8.30404 -261.32 -13870.9 GPRESSURE: 1228400 681.944 -85.4823 -56.4611 -33.1775 537.192 -39.9523 -69.9411 -16.7483 -1426.59 PRESSAVG: 1228400 847.161 -11.8447 -4.47617 -11.8447 496.788 -124.427 -9.46751 -109.321 -1339.33 GPRESSAVG: 1228400 848.342 -13.0514 -6.62917 -1.4799 484.863 -119.667 -8.02129 -116.652 -1335.82 ENERGY: 1228400 6333.5473 12213.7827 5070.7136 256.5788 -113111.8725 1215.1525 1.9575 0.0000 34946.5801 -53073.5599 306.1802 -88020.1400 -52891.3221 308.0641 -12444.3570 -69.1514 456621.4095 1.5393 -0.8725 SMD 1228500 -11.7886 -11.3945 1.31964 0 0 -571.579 PRESSURE: 1228500 -11521.3 -92.1652 40.8723 -92.1652 -12503 -451.333 32.0973 -453.449 -13995.4 GPRESSURE: 1228500 402.298 -77.7748 -190.423 -89.2466 -136.637 -129.922 -70.2821 -43.2595 -1812.89 PRESSAVG: 1228500 798.953 -23.0534 39.8833 -23.0534 462.547 -90.2237 35.1447 -86.7727 -1227.07 GPRESSAVG: 1228500 802.874 -30.3438 42.5418 -23.3904 467.895 -94.7867 23.5235 -82.0038 -1235.75 ENERGY: 1228500 6319.2600 12218.4006 5051.3239 256.7354 -113209.7844 1194.7633 1.5125 0.0000 34991.5877 -53176.2011 306.5745 -88167.7888 -52984.8113 307.3167 -12673.2225 -515.7432 455655.2863 11.4767 11.6727 SMD 1228600 -12.2547 -11.2643 1.04513 0 0 -552.576 PRESSURE: 1228600 -10679.2 436.359 264.099 436.359 -11483.4 -452.662 264.006 -465.096 -13212 GPRESSURE: 1228600 1190.35 334.113 161.804 299.124 643.813 -77.8496 173.348 -149.602 -1018.84 PRESSAVG: 1228600 889.336 77.1811 -16.1662 77.1811 478.258 -128.405 -20.0965 -136.419 -1270.1 GPRESSAVG: 1228600 894.341 84.8905 -19.1763 65.1576 474.321 -120.185 -15.8596 -128.851 -1266.91 ENERGY: 1228600 6283.6341 12198.2271 5067.2606 220.7611 -113650.0044 1426.4854 2.1065 0.0000 35205.8293 -53245.7004 308.4516 -88451.5296 -53061.1849 308.2092 -11791.5667 271.7748 455122.6832 32.4990 33.9163 SMD 1228700 -11.9772 -11.8712 1.2501 0 0 -566.886 PRESSURE: 1228700 -11418.8 97.3008 151.058 97.3008 -11711.3 -71.757 153.967 -93.8633 -13429.9 GPRESSURE: 1228700 990.713 24.5794 -30.3034 168.89 663.259 14.204 44.2395 0.589356 -1378.03 PRESSAVG: 1228700 827.94 14.7126 2.50085 14.7126 516.142 -170.731 0.284168 -186.458 -1387.64 GPRESSAVG: 1228700 829.759 18.8291 8.88878 10.2274 525.733 -179.784 -1.25109 -186.781 -1378.54 ENERGY: 1228700 6483.3594 12253.2098 4999.4356 239.7837 -113765.2222 1370.5118 1.6463 0.0000 35148.6146 -53268.6611 307.9503 -88417.2756 -53084.9200 308.0257 -12186.6582 91.9805 454814.4459 -14.5181 -7.6813 SMD 1228800 -12.2202 -11.6581 1.00325 0 0 -549.805 PRESSURE: 1228800 -11962 -72.0066 401.479 -72.0066 -11921.6 144.55 400.898 141.062 -12976.2 GPRESSURE: 1228800 434.24 41.7437 289.219 16.3554 374.857 76.9356 277.338 244.181 -1164.61 PRESSAVG: 1228800 706.359 98.5784 5.04621 98.5784 391.548 -57.5931 7.47533 -68.4486 -1156.93 GPRESSAVG: 1228800 701.976 89.1667 4.29278 117.907 394.075 -58.636 9.06354 -73.4434 -1159.05 ENERGY: 1228800 6404.4887 12300.3789 5040.5262 263.1245 -113555.9870 1139.6442 1.1072 0.0000 35193.8137 -53212.9035 308.3463 -88406.7172 -53029.1776 309.1735 -12286.6213 -118.5046 454676.1854 -19.6749 -21.0010 SMD 1228900 -12.1882 -11.5745 1.18626 0 0 -562.59 PRESSURE: 1228900 -11420.4 45.0092 45.0301 45.0092 -11962.3 380.018 45.6836 380.968 -13355.5 GPRESSURE: 1228900 949.764 92.4993 16.828 97.4572 208.267 459.799 192.948 278.193 -1101.47 PRESSAVG: 1228900 825.453 44.2086 60.6811 44.2086 427.497 -13.5327 61.8877 -12.8207 -1189.9 GPRESSAVG: 1228900 823.768 49.3659 50.0638 39.9175 427.695 -23.6205 72.4175 -16.1448 -1195.31 ENERGY: 1228900 6352.0477 12168.7678 5054.7460 257.1567 -113083.7769 1022.5523 1.7160 0.0000 34992.0459 -53234.7446 306.5785 -88226.7905 -53052.1391 308.5469 -12246.0558 18.8519 454607.2310 21.0175 18.7178 SMD 1229000 -11.8583 -11.4725 1.24845 0 0 -566.98 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1229000 -11162 17.6049 109.872 17.6049 -11895.6 -272.841 109.519 -268.142 -14031.8 GPRESSURE: 1229000 1245.3 38.4745 0.72542 -17.5266 454.002 -93.9242 91.408 10.877 -1373.33 PRESSAVG: 1229000 755.934 -20.9185 49.5941 -20.9185 336.086 7.09222 46.5698 12.7068 -1128.15 GPRESSAVG: 1229000 761.819 -23.8884 53.8404 -28.1015 337.394 22.6531 35.9597 11.6755 -1124.24 TIMING: 1229000 CPU: 28577.3, 0.023432/step Wall: 28577.3, 0.023432/step, 31.0539 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1229000 6421.0363 12371.5218 5065.2520 264.0391 -113515.7057 1295.2506 2.1294 0.0000 34973.8683 -53122.6082 306.4193 -88096.4765 -52939.9198 308.8395 -12363.1520 108.6575 455393.8266 -12.0436 -8.3423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1229000 WRITING COORDINATES TO DCD FILE AT STEP 1229000 WRITING COORDINATES TO RESTART FILE AT STEP 1229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1229000 FINISHED WRITING RESTART VELOCITIES SMD 1229100 -12.1453 -11.7087 1.08259 0 0 -555.525 PRESSURE: 1229100 -11241 -135.988 158.574 -135.988 -12037.3 -212.668 155.074 -218.307 -13704 GPRESSURE: 1229100 932.604 -141.076 146.975 -113.074 277.424 -181.052 119.995 -150.157 -1468.8 PRESSAVG: 1229100 853.533 -34.3099 83.1914 -34.3099 405.948 -68.1648 82.8358 -69.7812 -1286.99 GPRESSAVG: 1229100 848.846 -30.2944 77.5371 -28.5466 392.901 -78.2066 87.481 -70.9448 -1290.92 ENERGY: 1229100 6460.8440 12286.5444 5005.6290 279.5147 -113486.7708 1097.5148 2.3951 0.0000 35241.9362 -53112.3925 308.7679 -88354.3287 -52923.0785 309.3227 -12327.4243 -86.2585 456420.2711 -9.1701 -16.3904 SMD 1229200 -11.8695 -11.5508 1.40966 0 0 -578.319 PRESSURE: 1229200 -12005.3 244.353 102.796 244.353 -12239.6 -175.41 97.3617 -181.888 -13832.5 GPRESSURE: 1229200 181.473 100.579 113.35 69.4266 -5.29483 -97.4768 -128.254 -56.226 -1767.36 PRESSAVG: 1229200 755.036 -50.574 88.6888 -50.574 454.457 -148.516 86.3022 -160.57 -1144.7 GPRESSAVG: 1229200 750.155 -45.2813 94.3767 -48.2089 455.293 -142.316 82.4416 -151.62 -1149.66 ENERGY: 1229200 6428.4371 12327.8978 5023.5933 250.9548 -113310.8502 1034.0016 1.5652 0.0000 35182.7409 -53061.6596 308.2493 -88244.4004 -52877.6387 309.1891 -12692.4479 -530.3934 456640.5996 21.5986 18.5978 SMD 1229300 -11.9678 -11.5583 1.52118 0 0 -586.137 PRESSURE: 1229300 -11578.3 62.3007 402.181 62.3007 -11559.9 -33.0615 400.624 -35.8313 -13435.8 GPRESSURE: 1229300 389.97 -256.344 138.734 -83.8536 610.68 -50.0557 135.651 40.2679 -1351.19 PRESSAVG: 1229300 577.799 8.86311 37.6231 8.86311 493.962 53.6762 34.061 49.4005 -1091.11 GPRESSAVG: 1229300 586.088 -14.0903 39.2223 11.77 494.746 51.8986 37.5918 40.7458 -1089.31 ENERGY: 1229300 6430.8365 12318.0969 5077.7916 249.6497 -113677.2474 1359.8467 0.8120 0.0000 35225.0140 -53015.2001 308.6197 -88240.2140 -52828.8433 308.7693 -12191.3659 -116.8483 456157.1544 -6.4504 -2.8262 SMD 1229400 -11.8533 -11.4418 1.05129 0 0 -553.559 PRESSURE: 1229400 -10446.9 -379.281 371.156 -379.281 -11108.4 -81.3006 382.154 -87.7519 -13005.9 GPRESSURE: 1229400 1508.8 -34.6005 -11.0927 -196.296 755.987 -61.2885 189.367 -127.952 -1000.73 PRESSAVG: 1229400 752.095 4.06899 152.029 4.06899 461.037 7.87827 160.165 -1.33218 -1205.08 GPRESSAVG: 1229400 746.979 27.6402 160.642 -10.8676 464.483 10.2909 144.363 -4.2562 -1206.3 ENERGY: 1229400 6468.8223 12190.9973 5050.1865 248.3270 -113667.5108 1449.6344 0.9181 0.0000 35292.3915 -52966.2338 309.2100 -88258.6253 -52776.7929 309.2710 -11520.4357 421.3524 455892.1269 2.6850 1.7216 SMD 1229500 -12.1401 -11.3141 1.12181 0 0 -558.528 PRESSURE: 1229500 -11012.7 -185.342 654.088 -185.342 -11840.4 -209.115 650.514 -201.643 -13071 GPRESSURE: 1229500 804.792 17.4443 427.351 -83.3406 208.86 -61.5359 457.317 3.77105 -1024.95 PRESSAVG: 1229500 708.815 12.7032 161.247 12.7032 471.9 -37.7948 163.701 -37.359 -1190.99 GPRESSAVG: 1229500 708.304 3.55607 152.076 21.2971 477.421 -27.9933 172.686 -34.7335 -1187.31 ENERGY: 1229500 6400.1563 12360.0592 5036.7023 239.7214 -113554.1534 1141.4666 1.6343 0.0000 35415.1459 -52959.2675 310.2855 -88374.4134 -52774.7470 310.5341 -11974.6862 -3.7672 455499.8966 -3.4243 -0.5278 SMD 1229600 -11.9935 -11.437 0.970693 0 0 -548.099 PRESSURE: 1229600 -11258 -167.469 -252.111 -167.469 -11086.3 -131.271 -256.959 -116.906 -12918.8 GPRESSURE: 1229600 1025.54 -33.28 -153.304 154.907 1430.16 -157.43 -279.938 -130.195 -789.597 PRESSAVG: 1229600 638.991 -10.6779 63.2129 -10.6779 616.207 -124.515 58.8849 -112.292 -1263.63 GPRESSAVG: 1229600 653.553 -9.87952 77.7798 -11.4078 622.399 -135.92 61.0404 -109.013 -1254.95 ENERGY: 1229600 6366.2243 12210.8013 5072.9027 238.6507 -113443.2432 1308.2327 1.4373 0.0000 35323.4936 -52921.5006 309.4825 -88244.9941 -52734.6557 309.6409 -11754.3734 555.3683 454825.3341 -2.8125 6.9998 SMD 1229700 -12.1469 -11.6727 1.13267 0 0 -559.422 PRESSURE: 1229700 -11876.1 -130.356 120.112 -130.356 -12021.9 -316.58 108.076 -305.431 -14197.1 GPRESSURE: 1229700 522.402 -197.141 116.151 7.0041 571.814 -197.076 35.7898 -28.6256 -1726.9 PRESSAVG: 1229700 751.657 -35.2816 2.16121 -35.2816 530.63 -99.5627 -4.03933 -89.046 -1212.24 GPRESSAVG: 1229700 747.277 -36.8411 -11.2841 -33.9983 524.722 -95.1641 0.423601 -94.4678 -1222.76 ENERGY: 1229700 6393.9555 12329.2560 5105.4336 241.4846 -113395.7753 1211.5054 3.0883 0.0000 35130.2053 -52980.8466 307.7890 -88111.0519 -52791.5510 309.3185 -12698.3644 -210.8931 455543.5790 23.3481 16.4143 SMD 1229800 -12.1035 -11.6227 1.31746 0 0 -572.331 PRESSURE: 1229800 -11466.5 50.0109 -263.238 50.0109 -11767.4 -199.664 -278.106 -195.847 -13706.7 GPRESSURE: 1229800 983.737 114.03 -243.62 71.0146 966.289 18.7674 -164.545 -113.718 -1026.25 PRESSAVG: 1229800 630.928 -5.86967 27.9973 -5.86967 553.085 -71.7868 14.2261 -65.0401 -1261.49 GPRESSAVG: 1229800 631.961 -20.821 31.4565 -6.87885 555.282 -74.353 8.31277 -57.2594 -1262.85 ENERGY: 1229800 6407.6896 12219.4168 5116.5763 260.6572 -113587.6343 1305.2757 3.4059 0.0000 35285.7002 -52988.9126 309.1514 -88274.6128 -52803.2450 309.4887 -12313.5380 307.9245 455062.1370 -25.8263 -25.2034 SMD 1229900 -11.9599 -11.3952 1.72545 0 0 -600.747 PRESSURE: 1229900 -11845.7 334.304 -127.313 334.304 -11910.3 174.758 -131.572 175.432 -13714.2 GPRESSURE: 1229900 420.153 319.154 -128.641 340.321 328.873 -131.917 -231.646 -61.4935 -1585.08 PRESSAVG: 1229900 724.212 24.1697 -22.7371 24.1697 554.983 21.7021 -27.6298 22.2149 -1295.01 GPRESSAVG: 1229900 710.782 30.3187 -20.8239 17.968 550.095 22.9196 -30.3177 17.7959 -1291.17 ENERGY: 1229900 6412.0791 12263.6639 5069.6745 271.5530 -113419.6884 1212.8426 3.8560 0.0000 35185.0546 -53000.9647 308.2696 -88186.0193 -52819.1397 308.8924 -12490.0733 -278.6857 455049.2909 -5.2700 -10.0966 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1230000 -11.8753 -11.2798 1.48248 0 0 -583.935 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1230000 -11836.6 53.2764 -171.671 53.2764 -11536.1 589.972 -183.452 584.383 -13492.6 GPRESSURE: 1230000 467.192 304.705 -265.496 180.675 889.572 202.418 -127.481 -29.1204 -1255.9 PRESSAVG: 1230000 722.228 57.3571 -21.2041 57.3571 582.983 106.967 -27.1612 105.622 -1287.05 GPRESSAVG: 1230000 720.772 73.3501 -26.8667 54.2992 589.013 101.157 -24.8664 108.819 -1291.97 TIMING: 1230000 CPU: 28600.8, 0.0234774/step Wall: 28600.8, 0.0234774/step, 31.1075 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230000 6547.9657 12057.7666 5064.0381 259.9723 -113417.2117 1293.4914 4.8080 0.0000 35288.8463 -52900.3232 309.1789 -88189.1695 -52718.1576 309.2100 -12288.4243 33.6222 455636.7543 6.0535 5.9388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1230000 WRITING COORDINATES TO DCD FILE AT STEP 1230000 WRITING COORDINATES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART VELOCITIES SMD 1230100 -11.8456 -11.5768 1.05468 0 0 -554.281 PRESSURE: 1230100 -11485.7 42.8746 26.7327 42.8746 -11574.9 131.851 12.468 124.032 -13286.7 GPRESSURE: 1230100 719.203 108.764 -237.251 77.4181 574.787 72.9989 -195.323 49.0335 -1142.38 PRESSAVG: 1230100 770.571 168.786 93.979 168.786 565.534 137.079 84.8946 125.509 -1359.21 GPRESSAVG: 1230100 774.485 157.385 100.581 174.87 561.278 139.438 79.5054 123.953 -1355.21 ENERGY: 1230100 6348.9093 12453.8662 5027.0059 246.0528 -113447.5587 1240.4902 3.4728 0.0000 35258.1996 -52869.5620 308.9104 -88127.7616 -52680.4050 309.2696 -12115.7514 50.5373 456269.6481 -7.7006 -6.4833 SMD 1230200 -11.9282 -11.2347 1.81204 0 0 -606.972 PRESSURE: 1230200 -11244.9 66.3924 -6.99558 66.3924 -11548.1 -149.539 -13.0605 -150.594 -13420.5 GPRESSURE: 1230200 733.311 -28.1993 30.5505 40.9726 742.938 6.81824 -10.581 -64.5995 -1236.14 PRESSAVG: 1230200 777.376 67.9433 0.188534 67.9433 436.271 -32.0084 -15.2364 -34.3881 -1195.17 GPRESSAVG: 1230200 772.285 59.7862 -3.62476 72.3894 436.063 -31.3921 -9.15831 -30.4703 -1193.74 ENERGY: 1230200 6386.9387 12144.8379 5053.8070 230.0445 -113426.9769 1231.1560 2.3450 0.0000 35501.2770 -52876.5709 311.0401 -88377.8479 -52691.2719 309.8045 -12071.1697 80.0358 455712.4443 6.1609 4.8702 SMD 1230300 -12.2609 -11.5639 1.50014 0 0 -585.37 PRESSURE: 1230300 -11819.6 -2.94448 5.32503 -2.94448 -12103.8 529.933 -0.323809 528.191 -12937.2 GPRESSURE: 1230300 429.664 -41.0955 96.8876 -30.266 301.43 443.24 -32.4096 419.888 -901.348 PRESSAVG: 1230300 742.842 92.8317 21.3893 92.8317 529.383 -34.3907 16.6555 -36.5686 -1236.43 GPRESSAVG: 1230300 740.004 95.9886 21.5909 92.1777 526.726 -34.2186 26.5162 -42.8049 -1229.26 ENERGY: 1230300 6446.4185 12272.8739 5038.9777 230.6025 -113141.2272 1126.2876 1.5569 0.0000 35114.7343 -52909.7758 307.6535 -88024.5101 -52721.8889 309.9985 -12286.8646 -56.7515 455359.5356 11.9311 12.4892 SMD 1230400 -12.4727 -11.1255 1.19616 0 0 -564.32 PRESSURE: 1230400 -11607.4 -187.985 174.488 -187.985 -12370.8 21.0294 177.041 24.388 -13084.5 GPRESSURE: 1230400 594.371 -51.6519 89.9759 -298.613 132.575 -49.9027 72.6562 -45.993 -904.315 PRESSAVG: 1230400 624.056 72.8541 47.1174 72.8541 479.139 152.42 45.2355 150.138 -1168.66 GPRESSAVG: 1230400 634.421 88.0478 51.3387 71.1976 481.319 148.139 34.637 139.771 -1175.91 ENERGY: 1230400 6418.8546 12255.7619 5069.5154 258.4120 -113275.1373 1122.1263 0.4673 0.0000 35188.3783 -52961.6216 308.2987 -88149.9999 -52774.2715 309.0689 -12354.2113 -59.1230 456298.6920 -21.8231 -20.0581 SMD 1230500 -12.6583 -11.2379 0.962469 0 0 -548.152 PRESSURE: 1230500 -11065 44.3722 23.6771 44.3722 -11648.6 -132.171 25.2318 -123.894 -13440.1 GPRESSURE: 1230500 1025.07 13.6492 -140.742 40.0697 556.206 -103.746 -158.398 -57.0404 -1319.36 PRESSAVG: 1230500 799.222 70.2992 133.478 70.2992 455.937 18.6706 133.676 23.6348 -1269.07 GPRESSAVG: 1230500 787.363 70.9302 136.389 78.9111 455.881 30.0524 133.727 39.0186 -1270.18 ENERGY: 1230500 6452.2923 12266.3000 5034.2643 237.0661 -113400.8910 1254.6325 0.9493 0.0000 35160.0608 -52995.3257 308.0506 -88155.3865 -52813.7614 308.9376 -12051.2646 87.3055 455404.5874 -4.6388 -8.9770 SMD 1230600 -11.9851 -11.4923 1.55217 0 0 -589.194 PRESSURE: 1230600 -10767.3 -43.4888 92.3003 -43.4888 -11681.2 -268.96 93.5614 -258.46 -13922.9 GPRESSURE: 1230600 919.829 66.11 -0.0950851 25.6383 282.017 -288.212 -41.0954 -255.886 -1709.9 PRESSAVG: 1230600 911.258 97.5649 69.8388 97.5649 410.147 39.1587 68.7237 50.0968 -1248.35 GPRESSAVG: 1230600 903.991 90.4518 50.421 94.8143 413.196 29.8266 69.6751 52.7206 -1247.17 ENERGY: 1230600 6460.3725 12285.4238 5030.2195 269.7460 -113137.1736 1047.7456 1.1440 0.0000 35042.7170 -52999.8053 307.0225 -88042.5223 -52820.4830 309.2236 -12123.7928 -169.3501 456169.4411 24.3502 23.3388 SMD 1230700 -12.2825 -11.4394 1.12601 0 0 -559.654 PRESSURE: 1230700 -11076 -153.923 -77.3525 -153.923 -11740.2 87.1616 -96.2629 104.389 -13397.3 GPRESSURE: 1230700 968.285 73.6957 46.52 -131.121 665.566 -52.0858 6.57619 54.7374 -906.946 PRESSAVG: 1230700 782.405 92.0092 117.502 92.0092 492.483 141.444 110.221 150.813 -1313.7 GPRESSAVG: 1230700 808.845 88.8393 136.882 94.3201 481.655 134.11 114.631 135.014 -1305.29 ENERGY: 1230700 6430.1550 12199.8600 5062.8030 254.4440 -113602.8089 1265.8490 1.8170 0.0000 35354.2953 -53033.5855 309.7523 -88387.8808 -52854.2443 309.7134 -12071.1780 242.3014 454902.6243 -12.9378 -4.9298 SMD 1230800 -12.3893 -11.4566 1.47122 0 0 -583.708 PRESSURE: 1230800 -11280.6 -85.5173 -52.7763 -85.5173 -12236.7 239.359 -64.6868 248.03 -13669.8 GPRESSURE: 1230800 894.172 35.4633 6.83821 -36.3272 274.159 143.187 -129.277 120.742 -1507.87 PRESSAVG: 1230800 869.522 0.707923 130.107 0.707923 373.853 23.5447 117.383 36.9648 -1223.22 GPRESSAVG: 1230800 861.991 -8.03677 122.663 3.99668 382.84 26.9268 117.471 51.3587 -1227.65 ENERGY: 1230800 6433.8230 12190.2161 5065.0446 244.6423 -113259.2349 1053.9414 1.7180 0.0000 35197.6940 -53072.1554 308.3803 -88269.8495 -52878.2941 309.6965 -12395.6891 -113.1798 456114.0376 6.7178 5.7288 SMD 1230900 -11.8309 -11.5386 1.20921 0 0 -565.573 PRESSURE: 1230900 -12119.9 169.683 270.775 169.683 -12020.7 286.652 256.452 297.103 -13702.5 GPRESSURE: 1230900 149.904 39.6942 214.233 -56.4985 121.853 127.448 47.8646 94.4033 -1532.82 PRESSAVG: 1230900 803.419 10.0186 178.726 10.0186 449.695 144.491 165.51 151.88 -1286.38 GPRESSAVG: 1230900 813.635 11.928 166.417 1.46513 449.107 138.781 158.769 139.809 -1297.23 ENERGY: 1230900 6482.9752 12369.5006 5066.1057 255.0393 -113518.2085 1138.8533 2.4856 0.0000 35094.1735 -53109.0752 307.4733 -88203.2488 -52927.1403 308.4614 -12614.3651 -420.3555 456844.2348 -11.0880 -11.4946 SMD 1231000 -12.4615 -11.3108 1.43742 0 0 -581.499 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1231000 -11106.1 -15.046 172.372 -15.046 -11984.3 251.17 164.035 268.812 -13872.5 GPRESSURE: 1231000 1047.55 97.2446 358.26 86.9671 459.862 29.5599 273.62 119.678 -1258.74 PRESSAVG: 1231000 872.887 38.9693 107.424 38.9693 494.879 203.917 96.6981 217.652 -1358.27 GPRESSAVG: 1231000 859.35 41.241 122.627 37.9032 506.214 212.496 89.206 215.864 -1342.88 TIMING: 1231000 CPU: 28624.3, 0.0235437/step Wall: 28624.3, 0.0235437/step, 31.1888 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1231000 6397.2840 12163.7189 5090.0515 262.6112 -113535.8612 1391.9606 2.5076 0.0000 35093.2912 -53134.4362 307.4656 -88227.7274 -52951.1474 308.8935 -12320.9510 82.8916 456610.5433 3.1648 7.5623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1231000 WRITING COORDINATES TO DCD FILE AT STEP 1231000 WRITING COORDINATES TO RESTART FILE AT STEP 1231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1231000 FINISHED WRITING RESTART VELOCITIES SMD 1231100 -11.9907 -11.8907 1.30761 0 0 -572.549 PRESSURE: 1231100 -11544 -65.4108 20.8047 -65.4108 -12385.6 214.148 17.3941 234.106 -13446.7 GPRESSURE: 1231100 682.517 73.5997 102.672 -31.257 32.7167 125.686 177.139 -103.435 -1159.4 PRESSAVG: 1231100 835.158 -8.26497 170.62 -8.26497 447.973 109.344 164.054 129.884 -1308.33 GPRESSAVG: 1231100 832.826 -1.88345 159.599 -7.21046 441.875 112.501 168.56 129.839 -1316.53 ENERGY: 1231100 6400.4092 12089.6104 5065.5399 237.7763 -113501.5561 1284.8786 5.0649 0.0000 35221.2531 -53197.0237 308.5867 -88418.2768 -53003.2623 308.3587 -12458.7754 -148.0568 455943.2543 -8.3979 -13.9442 SMD 1231200 -12.7353 -11.5155 1.53574 0 0 -588.469 PRESSURE: 1231200 -11327.7 -270.171 297.354 -270.171 -11243 76.8375 286.645 104.804 -13492.1 GPRESSURE: 1231200 1131.12 -97.2667 58.0628 -95.4783 932.238 -6.14881 78.6601 -114.23 -1238.39 PRESSAVG: 1231200 778.714 24.1381 -13.2588 24.1381 465.518 75.2946 -21.063 105.39 -1333.82 GPRESSAVG: 1231200 782.194 25.0471 -7.14086 25.7799 454.383 63.3912 -11.4911 109.523 -1330.27 ENERGY: 1231200 6400.7812 12171.3835 4999.4728 260.9808 -113518.3238 1348.5231 3.5306 0.0000 35021.7178 -53311.9341 306.8385 -88333.6519 -53125.4470 308.4356 -12020.9399 274.9888 455922.3207 -29.8625 -31.2299 SMD 1231300 -11.9059 -11.5349 0.96564 0 0 -548.929 PRESSURE: 1231300 -11971.4 -264.983 -146.992 -264.983 -12090.2 -104.37 -163.252 -77.9835 -13498.8 GPRESSURE: 1231300 624.397 -194.3 -10.4468 -80.96 303.629 16.6386 -282.992 7.89158 -1457.92 PRESSAVG: 1231300 906.565 17.7787 59.3887 17.7787 505.119 49.1821 48.6233 75.3243 -1300.64 GPRESSAVG: 1231300 910.514 15.6596 60.6581 5.49246 511.733 65.0804 41.2092 76.6309 -1301.81 ENERGY: 1231300 6502.3066 12137.6964 5045.4525 250.7548 -113477.6334 1187.4808 3.1541 0.0000 35062.6858 -53288.1023 307.1974 -88350.7881 -53101.0051 307.4522 -12520.1032 -176.6326 455814.3660 37.0139 40.1467 SMD 1231400 -12.1773 -11.7134 1.45203 0 0 -582.792 PRESSURE: 1231400 -11741.3 -473.22 -271.546 -473.22 -11510.1 84.3005 -287.434 101.924 -13482.6 GPRESSURE: 1231400 769.599 -221.945 -160.55 -233.803 852.722 81.0895 -428.313 167.085 -1189.84 PRESSAVG: 1231400 918.754 -16.3266 -14.4566 -16.3266 478.086 79.2553 -29.2046 101.949 -1173.19 GPRESSAVG: 1231400 909.451 -16.015 -20.9161 -1.5778 474.519 70.2811 -32.4471 104.474 -1171.77 ENERGY: 1231400 6395.6639 12075.3895 5122.6780 274.4564 -113797.0806 1375.0500 3.7063 0.0000 35204.4544 -53345.6820 308.4395 -88550.1364 -53157.0577 308.2178 -12244.6562 144.1592 454365.3807 74.5507 70.7329 SMD 1231500 -12.0574 -11.7362 1.49044 0 0 -585.53 PRESSURE: 1231500 -11449.4 -55.1662 -222.169 -55.1662 -11756.2 -85.1763 -240.341 -68.3176 -13372.6 GPRESSURE: 1231500 942.988 -172.554 -353.749 17.8957 505.952 87.6592 -38.654 -160.981 -1050.78 PRESSAVG: 1231500 832.166 14.1377 -51.8796 14.1377 397.487 11.7122 -71.0235 28.5917 -1270.45 GPRESSAVG: 1231500 832.05 5.33132 -47.2007 20.8462 404.856 19.3198 -52.1226 35.3942 -1272.18 ENERGY: 1231500 6320.3588 12306.2592 5017.9440 250.5498 -113671.7395 1180.9886 3.0478 0.0000 35232.5084 -53360.0829 308.6853 -88592.5913 -53173.2314 307.9460 -12192.7083 132.7188 455313.9894 -13.5980 -11.7580 SMD 1231600 -12.3352 -11.5059 1.77925 0 0 -605.666 PRESSURE: 1231600 -11475.1 74.9052 -99.3343 74.9052 -11763.2 -320.13 -113.218 -299.622 -12955.3 GPRESSURE: 1231600 751.559 14.3251 -111.638 -87.894 661.223 -200.268 -37.7623 137.117 -1064.31 PRESSAVG: 1231600 756.562 31.4633 -68.4374 31.4633 372.447 85.5644 -86.1361 100.113 -1130.02 GPRESSAVG: 1231600 760.401 40.045 -60.7585 25.315 360.315 78.1532 -96.8227 93.5555 -1120.81 ENERGY: 1231600 6491.5350 12277.7059 5035.2253 246.3784 -113693.2693 1276.5161 3.1334 0.0000 34987.0921 -53375.6829 306.5351 -88362.7750 -53192.4773 307.9501 -12064.5551 116.1585 455974.3254 -0.3368 -0.0318 SMD 1231700 -11.7041 -10.8706 1.65278 0 0 -596.948 PRESSURE: 1231700 -10956.8 -51.1239 -99.0956 -51.1239 -11271 -147.578 -101.078 -134.436 -13058.7 GPRESSURE: 1231700 932.521 -32.0776 11.6504 -42.1487 937.705 60.1182 33.3862 126.659 -1020.64 PRESSAVG: 1231700 765.401 17.9658 -95.1216 17.9658 357.366 -4.47814 -99.2294 16.0269 -1139.2 GPRESSAVG: 1231700 767.714 21.4639 -97.5785 13.6651 363.317 6.14523 -94.3984 18.4656 -1151.79 ENERGY: 1231700 6324.6445 12289.3609 5055.6756 248.6444 -113572.9863 1201.9205 1.4889 0.0000 35046.8871 -53404.3644 307.0590 -88451.2515 -53219.3734 307.0263 -11762.1796 283.1944 455922.6005 -5.4790 -6.9193 SMD 1231800 -12.1213 -11.2701 1.46188 0 0 -583.754 PRESSURE: 1231800 -11748.3 217.499 -279.143 217.499 -12043.6 -10.8115 -282.534 7.27672 -13599.7 GPRESSURE: 1231800 311.249 87.7368 -128.056 117.02 188.169 40.5531 20.989 -224.88 -1521.23 PRESSAVG: 1231800 715.247 70.1668 -29.1115 70.1668 400.509 13.405 -35.0271 28.7373 -1143.55 GPRESSAVG: 1231800 712.446 64.5186 -24.2104 68.3511 404.188 9.36222 -38.0816 12.0879 -1135.77 ENERGY: 1231800 6376.7426 12294.3919 5040.4094 252.1103 -113245.4872 984.5210 1.4571 0.0000 34930.2648 -53365.5901 306.0373 -88295.8549 -53181.8252 307.7178 -12463.8543 -340.6052 455720.4884 -9.2655 -6.3798 SMD 1231900 -11.7838 -10.917 1.61768 0 0 -594.649 PRESSURE: 1231900 -11112.7 165.453 -0.222085 165.453 -11808.2 -30.0011 0.229683 -7.18576 -13466.1 GPRESSURE: 1231900 1130.83 159.448 -98.3855 60.6227 536.387 -37.3202 220.885 -129.508 -1305.28 PRESSAVG: 1231900 740.371 44.7482 -23.9334 44.7482 448.326 -16.9491 -26.065 3.86497 -1228.38 GPRESSAVG: 1231900 752.875 48.8739 -31.3287 52.3132 448.458 -22.9833 -31.3653 20.7364 -1230.48 ENERGY: 1231900 6428.9674 12222.5382 4984.1048 233.2245 -113847.3011 1347.1881 2.1232 0.0000 35248.5804 -53380.5746 308.8261 -88629.1550 -53195.3148 308.3206 -12129.0046 120.6459 454979.5122 -13.2262 -9.7142 SMD 1232000 -11.6299 -11.3689 1.59158 0 0 -592.905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1232000 -11386.3 111.569 29.9653 111.569 -12068.5 81.8175 42.5555 87.5524 -13622.4 GPRESSURE: 1232000 668.369 90.8888 -10.9568 -46.4669 195.547 -74.0495 35.1694 -82.9778 -1580.02 PRESSAVG: 1232000 809.487 -7.51865 17.8703 -7.51865 375.6 -11.1001 21.0234 7.07925 -1181.27 GPRESSAVG: 1232000 803.985 -14.7751 12.2984 -10.2404 369.558 -4.1642 23.2728 -0.341163 -1183.4 TIMING: 1232000 CPU: 28647.8, 0.023463/step Wall: 28647.8, 0.023463/step, 31.0754 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1232000 6438.0492 12280.0098 5020.6818 249.0652 -113658.4425 1228.4255 1.7306 0.0000 35136.0704 -53304.4101 307.8404 -88440.4804 -53125.0327 308.1288 -12359.0665 -238.7014 455757.0956 1.2718 -3.2844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1232000 WRITING COORDINATES TO DCD FILE AT STEP 1232000 WRITING COORDINATES TO RESTART FILE AT STEP 1232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1232000 FINISHED WRITING RESTART VELOCITIES SMD 1232100 -12.1269 -11.2473 1.70449 0 0 -600.819 PRESSURE: 1232100 -11136.3 -8.99221 107.32 -8.99221 -11822.7 352.116 118.745 365.819 -13527.2 GPRESSURE: 1232100 979.851 -84.4541 91.8518 40.23 406.524 308.068 130.083 125.23 -1075.94 PRESSAVG: 1232100 885.454 63.9527 90.0056 63.9527 451.204 -24.8011 104.082 -15.2418 -1305.8 GPRESSAVG: 1232100 884.229 60.0174 91.5704 63.697 450.978 -24.9073 95.8173 -15.1322 -1295.37 ENERGY: 1232100 6437.3794 12301.8683 5063.2411 244.6312 -113797.3550 1451.3166 1.1835 0.0000 35057.4710 -53240.2638 307.1518 -88297.7349 -53059.5263 309.0148 -12162.0424 103.4789 454188.2917 10.2873 13.2796 SMD 1232200 -12.2018 -11.4463 1.40842 0 0 -580.318 PRESSURE: 1232200 -11311.2 98.1297 224.978 98.1297 -11985.6 95.0932 240.154 112.984 -13144.3 GPRESSURE: 1232200 839.691 128.003 152.59 63.409 343.04 134.891 66.9038 58.966 -985.147 PRESSAVG: 1232200 840.269 -9.34188 -0.467932 -9.34188 453.891 5.12195 11.0563 19.8018 -1193.53 GPRESSAVG: 1232200 842.651 -4.61072 1.52574 -6.94063 452.141 4.40444 24.1555 21.4378 -1197.48 ENERGY: 1232200 6471.6668 12193.1438 5028.7818 241.8672 -113164.0334 997.5946 1.1312 0.0000 35133.9318 -53095.9163 307.8217 -88229.8480 -52911.6963 309.1985 -12147.0428 65.8612 455389.1502 33.5428 32.4361 LDB: ============= START OF LOAD BALANCING ============== 28696.9 LDB: ============== END OF LOAD BALANCING =============== 28696.9 SMD 1232300 -12.3548 -11.1256 1.19122 0 0 -565.296 PRESSURE: 1232300 -11722.2 -152.871 -23.707 -152.871 -12202.6 27.9645 -5.0214 46.5068 -13788 GPRESSURE: 1232300 685.322 -34.7 32.6571 -116.468 173.621 25.6961 23.6566 67.841 -1557.61 PRESSAVG: 1232300 770.883 62.625 94.8634 62.625 451.072 -62.7539 109.776 -44.5233 -1165.74 GPRESSAVG: 1232300 769.023 55.0117 92.6209 64.3944 453.477 -60.8725 94.8467 -46.2862 -1172.87 ENERGY: 1232300 6468.0024 12158.7739 5023.3455 240.2340 -113495.9320 1287.3312 1.9227 0.0000 35176.5789 -53139.7434 308.1953 -88316.3223 -52953.0315 309.2925 -12570.9285 -232.8878 455514.5524 18.7402 16.5422 LDB: ============= START OF LOAD BALANCING ============== 28699.3 LDB: TIME 28699.3 LOAD: AVG 1.54429 MAX 1.58652 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26241 LDB: TIME 28699.3 LOAD: AVG 1.54429 MAX 1.58652 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26241 LDB: ============== END OF LOAD BALANCING =============== 28699.3 SMD 1232400 -12.1669 -11.1497 1.12188 0 0 -560.548 PRESSURE: 1232400 -11675.9 -116.261 -260.41 -116.261 -11777.7 -2.60675 -245.756 3.77482 -13120.5 GPRESSURE: 1232400 911.907 55.5801 -126.604 -25.9323 765.514 -12.7759 -0.738622 -58.8316 -1031.37 PRESSAVG: 1232400 749.967 22.9154 -36.2623 22.9154 506.717 72.1548 -16.7748 82.7908 -1231.46 GPRESSAVG: 1232400 749.239 41.6525 -37.8292 10.862 511.972 74.5686 3.90824 76.5135 -1229.24 ENERGY: 1232400 6394.9383 12254.6657 4985.9028 233.7298 -113372.7447 1228.7051 1.3325 0.0000 35144.1216 -53129.3489 307.9109 -88273.4705 -52936.0731 308.4269 -12191.3752 215.3518 455752.1850 8.4066 10.6555 SMD 1232500 -11.8373 -11.216 1.30297 0 0 -573.2 PRESSURE: 1232500 -11932.3 268.242 109.359 268.242 -11775 -259.312 112.197 -252.174 -13605.8 GPRESSURE: 1232500 559.689 186.453 -41.7092 54.8557 387.472 -75.5929 69.7368 -209.933 -1379.01 PRESSAVG: 1232500 671.485 57.144 95.289 57.144 543.984 -7.14933 103.349 2.5919 -1236.99 GPRESSAVG: 1232500 666.889 44.911 104.789 64.6236 550.093 -10.4649 87.2088 7.85309 -1239.84 ENERGY: 1232500 6468.7958 12147.0497 5021.4522 252.2662 -113527.4622 1407.9309 2.0145 0.0000 35135.2904 -53092.6623 307.8336 -88227.9528 -52906.0767 308.3073 -12437.6932 -143.9503 455242.7361 -7.1735 -7.6177 SMD 1232600 -12.2332 -11.389 0.912659 0 0 -546.151 PRESSURE: 1232600 -10894.2 306.263 135.315 306.263 -11842.1 -434.011 147.585 -416.096 -13242.5 GPRESSURE: 1232600 1115.97 302.918 120.486 292.315 660.732 -123.57 267.902 -500.913 -1017.03 PRESSAVG: 1232600 705.094 35.9109 112.195 35.9109 521.45 -67.0113 121.417 -55.8473 -1235.09 GPRESSAVG: 1232600 699.325 36.6446 100.599 25.3426 514.1 -64.0254 129.525 -48.2397 -1228.73 ENERGY: 1232600 6410.2463 12385.7894 5090.1799 238.1446 -113589.4711 1323.3485 1.9169 0.0000 35110.2823 -53029.5632 307.6145 -88139.8455 -52844.7961 308.9436 -11992.9576 253.2246 454791.8062 -2.8500 -5.1031 SMD 1232700 -12.689 -11.0178 1.27773 0 0 -571.585 PRESSURE: 1232700 -10992.4 201.242 130.915 201.242 -12285.7 118.125 141.728 132.079 -12547.7 GPRESSURE: 1232700 1010.27 156.993 123.342 230.656 445.782 152.231 140.166 63.1588 -787.124 PRESSAVG: 1232700 757.159 97.135 44.6601 97.135 466.146 -147.26 57.0465 -131.854 -1199.87 GPRESSAVG: 1232700 763.765 108.861 48.2155 109.068 470.868 -147.684 54.8301 -132.213 -1203.89 ENERGY: 1232700 6440.7980 12150.2953 5050.7317 235.5505 -113536.4966 1270.4573 1.8686 0.0000 35429.0354 -52957.7598 310.4072 -88386.7951 -52771.1538 309.1727 -11941.9320 222.9773 454520.6188 7.8127 10.2482 SMD 1232800 -12.3957 -11.4852 1.5531 0 0 -590.787 PRESSURE: 1232800 -10572.1 -151.282 137.475 -151.282 -12312.7 93.5785 132.734 96.6664 -13130.6 GPRESSURE: 1232800 962.76 -57.9436 95.6437 -90.1656 323.117 186.77 187.368 -23.1287 -1190.27 PRESSAVG: 1232800 757.221 50.6173 49.3208 50.6173 426.915 61.3527 52.0944 70.962 -1203.79 GPRESSAVG: 1232800 758.754 40.4207 48.8432 38.791 423.79 59.7315 53.6594 72.0852 -1208.17 ENERGY: 1232800 6397.2090 12282.6147 5077.5042 251.1445 -113368.4268 1113.4057 2.1659 0.0000 35261.6198 -52982.7630 308.9404 -88244.3828 -52797.9508 309.4648 -12005.1152 31.8690 455291.6305 -6.5510 -8.5403 SMD 1232900 -11.5982 -11.367 1.04997 0 0 -555.899 PRESSURE: 1232900 -10931 64.926 206.527 64.926 -12074.6 -33.188 213.603 -37.8787 -13057.6 GPRESSURE: 1232900 984.634 343.207 31.8455 89.3096 514.819 220.174 102.482 60.7609 -806.186 PRESSAVG: 1232900 806.409 -49.2387 45.7549 -49.2387 442.4 -36.5835 46.5894 -35.2382 -1174.94 GPRESSAVG: 1232900 803.986 -48.8594 39.8858 -46.0162 437.475 -37.4483 40.9079 -35.7001 -1162.34 ENERGY: 1232900 6500.4217 12194.0519 5091.4201 250.6068 -113195.8141 1107.8906 1.7308 0.0000 35123.7921 -52925.9000 307.7328 -88049.6921 -52742.5927 309.1778 -12021.0740 231.0890 455214.1445 24.6226 26.3733 SMD 1233000 -12.1186 -11.3011 0.867403 0 0 -543.284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1233000 -11059.8 -271.578 219.727 -271.578 -12014.4 169.407 214.03 175.552 -13487.2 GPRESSURE: 1233000 863.94 12.5066 113.566 -21.6575 608.378 104.37 108.121 277.371 -1230.55 PRESSAVG: 1233000 728.868 50.4845 67.326 50.4845 364.43 -0.584964 64.7143 1.27516 -1069.41 GPRESSAVG: 1233000 736.443 53.5779 75.535 60.7579 367.948 0.557728 70.5596 0.396331 -1075.95 TIMING: 1233000 CPU: 28671.2, 0.0234124/step Wall: 28671.2, 0.0234124/step, 31.0019 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1233000 6378.1624 12284.9620 5052.5229 244.1799 -113324.3225 1164.0699 1.1515 0.0000 35281.2154 -52918.0585 309.1121 -88199.2740 -52729.3193 309.1715 -12187.1422 80.5893 454588.1042 7.9610 9.4789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1233000 WRITING COORDINATES TO DCD FILE AT STEP 1233000 WRITING COORDINATES TO RESTART FILE AT STEP 1233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1233000 FINISHED WRITING RESTART VELOCITIES SMD 1233100 -12.1145 -11.5679 0.853206 0 0 -542.367 PRESSURE: 1233100 -11312.9 142.565 96.2404 142.565 -12131 -81.8427 89.0708 -75.865 -12646.4 GPRESSURE: 1233100 886.154 30.8288 55.3699 246.429 345.163 127.427 18.3103 128.478 -357.927 PRESSAVG: 1233100 702.094 -47.6299 -9.82127 -47.6299 345.682 3.35956 -16.9426 10.911 -1110.91 GPRESSAVG: 1233100 698.426 -46.3431 -18.6381 -47.386 349.684 -2.31595 -10.6004 9.2437 -1117.98 ENERGY: 1233100 6352.9186 12267.4922 5062.5350 262.1741 -113401.6219 1184.8154 1.2173 0.0000 35428.4293 -52842.0399 310.4019 -88270.4692 -52651.0844 309.6959 -12030.0754 291.1300 455161.5832 -21.0464 -23.2905 SMD 1233200 -11.7646 -11.3331 0.780714 0 0 -537.4 PRESSURE: 1233200 -11637.8 -62.7355 280.368 -62.7355 -12121 -370.771 282.584 -367.543 -13143.5 GPRESSURE: 1233200 444.716 -35.8901 289.888 36.2478 198.896 -186.091 290.796 -96.9725 -993.812 PRESSAVG: 1233200 687.456 16.7177 29.4582 16.7177 340.992 -59.8013 34.7552 -55.5404 -1074.19 GPRESSAVG: 1233200 687.618 18.9168 35.5498 12.6408 342.84 -53.7417 20.0714 -55.8832 -1069.59 ENERGY: 1233200 6417.7370 12294.4999 5054.8853 219.9231 -113153.4554 1005.1082 0.9305 0.0000 35305.9870 -52854.3844 309.3291 -88160.3714 -52671.9742 309.5380 -12300.7803 -116.7336 454673.2645 -15.2458 -13.0441 SMD 1233300 -11.9642 -11.7997 1.00782 0 0 -553.249 PRESSURE: 1233300 -12047.8 -99.9372 126.366 -99.9372 -12296.8 112.593 124.569 108.95 -13751.4 GPRESSURE: 1233300 112.2 -206.103 93.9272 175.267 188.796 34.7806 120.358 -70.0631 -1510.62 PRESSAVG: 1233300 694.568 39.176 44.9426 39.176 357.106 -47.3839 39.9475 -46.4636 -1088.55 GPRESSAVG: 1233300 692.164 38.9187 39.8449 42.0743 353.549 -51.8125 55.8512 -39.7599 -1087.27 ENERGY: 1233300 6389.3548 12181.8649 5107.2336 226.0346 -113232.8072 1005.6160 1.1317 0.0000 35448.7528 -52872.8188 310.5799 -88321.5716 -52682.2637 309.2286 -12698.6403 -403.2089 454507.2893 -12.2927 -13.8507 SMD 1233400 -12.3364 -11.5804 1.14836 0 0 -563.083 PRESSURE: 1233400 -11263.8 20.9481 60.4779 20.9481 -11514.7 424.699 59.8855 433.886 -12795 GPRESSURE: 1233400 1069.1 199.188 -92.0752 -123.247 648.327 292.482 -115.656 415.932 -869.043 PRESSAVG: 1233400 715.915 20.5986 38.5818 20.5986 509.867 -48.6109 34.7136 -43.2807 -1146.57 GPRESSAVG: 1233400 713.899 20.4638 39.8248 16.3253 500.466 -43.8654 24.1823 -48.9733 -1144.63 ENERGY: 1233400 6506.3761 12257.0229 4998.8642 249.3927 -113438.0158 1244.4353 1.8176 0.0000 35282.2959 -52897.8110 309.1215 -88180.1069 -52715.1228 310.1483 -11857.8201 282.7952 454053.7960 26.4055 23.2435 SMD 1233500 -12.3855 -11.8196 1.49121 0 0 -586.973 PRESSURE: 1233500 -11670.2 -18.8051 310.234 -18.8051 -11608.8 79.2239 310.949 89.3319 -13184 GPRESSURE: 1233500 627.671 -97.275 125.401 -6.62127 371.807 40.8534 49.7513 60.7956 -1287.94 PRESSAVG: 1233500 643.099 111.818 87.6285 111.818 559.603 -8.27844 89.2325 2.1036 -1168.38 GPRESSAVG: 1233500 648.092 103.742 86.1867 110.995 566.194 -13.5864 84.301 6.10027 -1174.16 ENERGY: 1233500 6444.8957 12206.8217 5046.6235 248.5028 -113321.2159 1076.4428 1.7063 0.0000 35294.3397 -53001.8834 309.2271 -88296.2231 -52813.0054 309.6836 -12154.3401 -96.1543 454641.7193 11.4399 13.3761 SMD 1233600 -12.1834 -11.6846 1.03718 0 0 -555.497 PRESSURE: 1233600 -11382.9 103.629 -88.9902 103.629 -11785 -237.662 -85.9413 -242.307 -12570.1 GPRESSURE: 1233600 1104.97 21.9038 36.8841 65.5179 431.917 -173.087 45.7367 -45.0527 -666.631 PRESSAVG: 1233600 773.246 -18.8327 -24.5242 -18.8327 439.366 -57.3529 -23.566 -55.8444 -1182.16 GPRESSAVG: 1233600 771.491 -23.579 -24.5233 -14.7295 445.435 -47.0905 -17.5158 -60.1346 -1178.65 ENERGY: 1233600 6434.7345 12162.7051 5122.4742 255.4350 -113718.3154 1396.3462 1.4284 0.0000 35210.8651 -53134.3269 308.4957 -88345.1921 -52944.4847 309.4661 -11912.6613 290.0842 454318.6690 10.1496 12.7576 SMD 1233700 -12.0485 -11.6178 1.38952 0 0 -580.047 PRESSURE: 1233700 -11474.7 267.361 -75.8561 267.361 -12241.3 120.282 -68.744 119.303 -13849.9 GPRESSURE: 1233700 636.606 127.559 -85.5513 180.276 159.588 9.93258 162.515 46.6568 -1592.14 PRESSAVG: 1233700 752.495 55.9667 32.8116 55.9667 468.895 -32.7275 36.9443 -33.7613 -1250.6 GPRESSAVG: 1233700 752.546 70.001 44.7224 53.6244 473.507 -42.6028 29.8529 -38.9688 -1247.1 ENERGY: 1233700 6435.6798 12285.0730 5075.4770 242.7679 -113367.0378 1082.1211 1.5063 0.0000 35081.8168 -53162.5959 307.3651 -88244.4127 -52978.3853 308.0004 -12521.9699 -265.3149 455257.5252 -9.7371 -7.0148 SMD 1233800 -12.223 -11.4508 1.1538 0 0 -563.739 PRESSURE: 1233800 -11064 205.2 -17.1846 205.2 -12273.9 52.4429 -16.7392 65.573 -14068.1 GPRESSURE: 1233800 949.224 142.546 16.6798 35.0208 325.095 152.328 -217.881 -149.325 -1707.61 PRESSAVG: 1233800 889.422 71.436 -38.2882 71.436 405.354 10.2187 -36.5621 14.3453 -1293.54 GPRESSAVG: 1233800 887.558 60.5883 -38.1814 79.5828 401.895 11.9705 -25.125 18.8422 -1291.64 ENERGY: 1233800 6451.7083 12206.7864 5081.8484 253.0181 -113829.8713 1321.4420 1.8790 0.0000 35228.9680 -53284.2211 308.6543 -88513.1891 -53092.2000 309.0777 -12468.6850 -144.4285 454336.0997 0.4134 -0.7285 SMD 1233900 -12.5006 -11.3952 0.991321 0 0 -552.519 PRESSURE: 1233900 -10792.7 -116.911 83.0135 -116.911 -11718.3 200.688 88.4018 199.374 -12946.1 GPRESSURE: 1233900 1679.15 -228.46 -11.19 -250.588 840.758 83.6386 -96.5057 16.9718 -740.78 PRESSAVG: 1233900 888.406 75.7771 86.899 75.7771 349.23 80.4931 89.5062 90.9504 -1318.35 GPRESSAVG: 1233900 889.602 95.4936 70.9142 64.4372 349.064 76.1384 90.2785 87.1069 -1314.1 ENERGY: 1233900 6343.7501 12284.5274 5082.0128 265.2553 -113513.9620 1263.4162 1.6002 0.0000 34920.5648 -53352.8352 305.9523 -88273.4000 -53161.7779 307.6290 -11819.0432 593.0436 453725.0150 -26.9052 -25.1441 SMD 1234000 -12.0438 -11.3623 1.23674 0 0 -569.64 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1234000 -11678.2 357.291 -32.3045 357.291 -12068.5 384.513 -45.6959 391.442 -13576.1 GPRESSURE: 1234000 742.258 246.243 -141.47 278.129 344.625 236.701 -164.81 276.834 -1381.61 PRESSAVG: 1234000 828.509 103.314 28.2996 103.314 452.315 120.431 28.1541 121.459 -1344.97 GPRESSAVG: 1234000 829.802 90.278 39.5217 120.252 439.132 123.759 22.2715 126.111 -1353.42 TIMING: 1234000 CPU: 28694.5, 0.023347/step Wall: 28694.5, 0.023347/step, 30.9088 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1234000 6504.3638 12091.5936 4968.7551 248.5016 -113402.1948 1151.8139 1.1903 0.0000 35047.3684 -53388.6082 307.0632 -88435.9766 -53202.2695 308.3430 -12440.9435 -98.2436 454435.3722 -21.3819 -28.1613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1234000 WRITING COORDINATES TO DCD FILE AT STEP 1234000 WRITING COORDINATES TO RESTART FILE AT STEP 1234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1234000 FINISHED WRITING RESTART VELOCITIES SMD 1234100 -12.1269 -11.5368 1.0971 0 0 -560.008 PRESSURE: 1234100 -11425.6 218.224 -159.995 218.224 -11871.5 -75.0688 -174.778 -78.5613 -13263.1 GPRESSURE: 1234100 837.898 389.174 -88.9211 114.945 479.912 19.4551 -39.4849 -38.4197 -1127.4 PRESSAVG: 1234100 898.981 148.812 32.3949 148.812 393.875 160.554 16.0129 163.001 -1142.37 GPRESSAVG: 1234100 893.441 154.567 21.4078 140.935 396.211 160.286 21.1451 159.79 -1139.49 ENERGY: 1234100 6468.8510 12098.9532 5055.9343 263.2022 -113468.6287 1200.7735 1.8581 0.0000 35140.3510 -53238.7054 307.8779 -88379.0563 -53054.8887 308.4270 -12186.7205 63.4707 455485.2519 50.1630 50.0535 SMD 1234200 -12.1313 -11.5053 1.19328 0 0 -566.759 PRESSURE: 1234200 -12104.3 112.638 -78.2048 112.638 -11935.3 204.86 -89.5738 206.732 -13018.3 GPRESSURE: 1234200 214.736 51.4341 -9.71155 105.899 233.974 151.855 221.241 111.992 -1277.04 PRESSAVG: 1234200 775.15 124.051 -5.70891 124.051 257.819 -19.8525 -17.0211 -23.4913 -1149.55 GPRESSAVG: 1234200 773.19 112.527 3.51298 112.881 263.678 -16.965 -17.7991 -26.5175 -1157.39 ENERGY: 1234200 6311.7420 12292.5762 5048.1875 256.8776 -113608.4462 1254.4364 1.5549 0.0000 35173.0105 -53270.0611 308.1640 -88443.0716 -53080.6619 308.1659 -12352.6501 -276.1090 456731.5340 -38.8590 -40.1751 SMD 1234300 -12.0628 -11.3297 0.928233 0 0 -548.414 PRESSURE: 1234300 -11161.4 90.9809 400.801 90.9809 -12291 626.63 381.719 618.513 -13403.7 GPRESSURE: 1234300 929.89 -70.0586 344.616 74.7512 -113.725 321.281 295.647 504.723 -1406.57 PRESSAVG: 1234300 897.369 161.988 114.047 161.988 300.334 194.843 96.8846 190.672 -1118.45 GPRESSAVG: 1234300 899.955 168.442 112.645 155.824 303.93 193.391 82.7976 186.824 -1117.68 ENERGY: 1234300 6346.6010 12124.8040 5053.6399 253.1191 -113312.6258 1004.0621 2.4276 0.0000 35290.1529 -53237.8191 309.1904 -88527.9720 -53050.2324 308.5786 -12285.3861 -196.8010 456570.7505 26.4185 28.7344 SMD 1234400 -12.1008 -11.3539 1.42475 0 0 -582.981 PRESSURE: 1234400 -11643 259.019 134.685 259.019 -11823.7 213.299 119.843 201.226 -13397.2 GPRESSURE: 1234400 429.513 224.978 299.796 311.354 5.47027 114.662 -45.8107 222.606 -1427.74 PRESSAVG: 1234400 829.635 117.023 168.297 117.023 285.676 173.899 149.481 165.205 -1058.84 GPRESSAVG: 1234400 832.088 120.783 163.764 134.977 290.467 172.846 153.264 162.745 -1054.44 ENERGY: 1234400 6383.8385 12290.6270 5084.6214 243.1483 -113523.7445 1049.1330 2.9434 0.0000 35178.4724 -53290.9604 308.2119 -88469.4328 -53105.3882 308.5278 -12287.9940 -330.9201 456504.0694 18.8245 22.7059 SMD 1234500 -12.1042 -11.42 1.07206 0 0 -558.546 PRESSURE: 1234500 -11402.5 -93.0381 93.6822 -93.0381 -11746 168.513 90.9132 159.222 -12577.1 GPRESSURE: 1234500 928.443 133.872 78.9045 73.0439 433.607 107.383 2.79399 7.8828 -661.008 PRESSAVG: 1234500 768.2 121.681 156.726 121.681 354.331 85.7379 151.977 75.2707 -1139.47 GPRESSAVG: 1234500 769.226 118.578 156.457 127.033 355.669 86.8728 154.849 75.5579 -1141.93 ENERGY: 1234500 6330.1452 12144.5208 5049.5215 244.8344 -113671.3633 1313.2168 2.4910 0.0000 35277.7579 -53308.8758 309.0818 -88586.6337 -53127.7607 308.4666 -11908.5252 233.6809 455247.8988 -5.6465 -5.6777 SMD 1234600 -12.2849 -11.3182 1.14603 0 0 -563.755 PRESSURE: 1234600 -11243.5 372.08 345.514 372.08 -11832.2 -98.8849 332.91 -93.7251 -13741.4 GPRESSURE: 1234600 1058.12 397.661 170.882 335.122 731.782 -18.5907 159.795 -67.5562 -1269.39 PRESSAVG: 1234600 740.258 183.273 58.1493 183.273 337.969 -40.2936 53.9664 -40.0928 -1177.38 GPRESSAVG: 1234600 741.378 184.916 57.919 165.639 334.979 -36.5789 54.6651 -38.5314 -1169.42 ENERGY: 1234600 6424.4267 12189.9273 5013.2054 244.4636 -113897.4282 1507.6764 1.4116 0.0000 35248.8558 -53267.4613 308.8286 -88516.3171 -53075.3745 308.7934 -12272.3562 173.5024 454797.6225 -33.0513 -31.0198 SMD 1234700 -11.7969 -11.2599 1.33534 0 0 -576.977 PRESSURE: 1234700 -11614.4 161.726 468.557 161.726 -12337.5 135.575 442.843 142.539 -13227.8 GPRESSURE: 1234700 429.723 24.6655 332.376 140.406 -71.9129 17.6865 236.285 -2.87008 -1193.71 PRESSAVG: 1234700 885.171 178.494 155.213 178.494 320.824 -2.05613 137.505 3.80949 -1145.84 GPRESSAVG: 1234700 883.896 170.229 154.449 176.342 318.665 -6.29815 152.844 21.2065 -1159.5 ENERGY: 1234700 6443.2815 12305.8092 5006.5847 233.4361 -113714.0919 1383.8172 2.7956 0.0000 34954.6320 -53383.7358 306.2507 -88338.3677 -53194.9932 308.7791 -12393.2355 -278.6332 454760.0560 20.0515 14.3544 SMD 1234800 -11.8694 -11.1386 1.07037 0 0 -558.637 PRESSURE: 1234800 -10661.5 -226.111 467.304 -226.111 -11527.6 87.3797 436.493 90.3626 -12385.3 GPRESSURE: 1234800 1186.91 -144.717 182.963 -80.4706 963.963 101.376 285.148 94.6425 -412.073 PRESSAVG: 1234800 768.958 115.015 137.949 115.015 271.407 -34.632 111.295 -29.521 -1039.15 GPRESSAVG: 1234800 764.66 115.176 136.332 122.927 279.192 -36.4639 104.213 -32.8772 -1040.35 ENERGY: 1234800 6358.7618 12089.0090 5059.1961 254.5509 -113656.1628 1427.9074 3.7360 0.0000 35138.6437 -53324.3578 307.8629 -88463.0015 -53138.8664 307.9197 -11524.7934 579.6011 455277.1150 0.4049 1.1667 SMD 1234900 -12.2593 -11.3286 1.02864 0 0 -555.807 PRESSURE: 1234900 -11426.1 -321.106 235.576 -321.106 -12264.5 -198.459 210.972 -187.974 -12960.5 GPRESSURE: 1234900 710.67 -168.565 164.526 -142.555 396.828 -155.231 46.0325 -214.432 -750.915 PRESSAVG: 1234900 747.289 73.0761 79.0026 73.0761 360.57 -20.4882 52.9068 -14.0967 -1086.22 GPRESSAVG: 1234900 756.612 85.288 86.2477 70.728 354.142 -19.1548 35.2807 -30.4224 -1078.34 ENERGY: 1234900 6474.2563 12162.2981 5043.4956 244.0387 -113724.2211 1343.0375 3.0466 0.0000 35113.7878 -53340.2605 307.6452 -88454.0483 -53164.7088 308.0354 -12217.0690 118.8607 456002.4440 7.2136 10.8047 SMD 1235000 -12.1893 -11.5083 1.26333 0 0 -572.183 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1235000 -11760.9 302.469 -242.595 302.469 -12417.1 49.6631 -260.794 55.2223 -13425 GPRESSURE: 1235000 493.954 109.962 -97.343 181.337 340.307 80.2869 -106.369 84.5978 -1320.16 PRESSAVG: 1235000 634.043 84.3548 80.8147 84.3548 350.583 -119.084 61.0762 -109.032 -932.108 GPRESSAVG: 1235000 641.165 84.9638 78.1503 85.2812 346.541 -119.802 73.3881 -96.4849 -935.97 TIMING: 1235000 CPU: 28718, 0.0234271/step Wall: 28718, 0.0234271/step, 31.0083 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1235000 6404.6957 12272.8449 4964.4292 240.5847 -113559.3957 1145.2712 2.8953 0.0000 35258.0837 -53270.5910 308.9094 -88528.6747 -53090.3546 308.7533 -12534.3434 -161.9647 455596.3736 17.5059 17.2453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1235000 WRITING COORDINATES TO DCD FILE AT STEP 1235000 WRITING COORDINATES TO RESTART FILE AT STEP 1235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1235000 FINISHED WRITING RESTART VELOCITIES SMD 1235100 -12.3819 -11.5834 1.29533 0 0 -574.475 PRESSURE: 1235100 -10994.4 39.6104 -67.086 39.6104 -12233 -3.4362 -82.9727 2.90716 -13132.1 GPRESSURE: 1235100 1058.75 -48.9571 30.0738 -23.7237 334.332 151.478 -90.8646 113.015 -957.406 PRESSAVG: 1235100 623.176 77.9559 63.0684 77.9559 290.732 -37.14 46.8944 -33.8697 -909.673 GPRESSAVG: 1235100 612.852 66.8182 63.5071 86.3418 292.1 -23.5482 47.4328 -41.1688 -907.785 ENERGY: 1235100 6395.1647 12198.6427 5036.1824 241.6897 -113345.8947 1174.9127 2.4152 0.0000 35002.5573 -53294.3299 306.6706 -88296.8873 -53107.8710 308.5969 -12119.8276 145.2268 455937.5798 1.4117 -0.9444 SMD 1235200 -12.2491 -11.6712 1.33026 0 0 -576.971 PRESSURE: 1235200 -11602 -24.8912 124.34 -24.8912 -12132.6 32.2657 117.571 36.2713 -13339.3 GPRESSURE: 1235200 711.009 99.9517 126.821 125.168 355.515 150.046 23.8483 141.21 -1150.41 PRESSAVG: 1235200 655.958 64.6911 67.1031 64.6911 357.389 -58.856 52.7126 -56.4002 -1031.87 GPRESSAVG: 1235200 650.343 65.5265 71.0471 55.628 360.572 -65.9858 54.5482 -49.2665 -1029.21 ENERGY: 1235200 6421.3937 12245.9747 4996.0511 249.7486 -113500.0402 1312.1722 2.2041 0.0000 34940.9961 -53331.4996 306.1313 -88272.4957 -53145.3552 307.7365 -12357.9771 -27.9624 455816.9024 -6.1734 -6.0996 SMD 1235300 -12.2325 -11.6524 1.56729 0 0 -593.51 PRESSURE: 1235300 -11367.5 -43.4851 220.898 -43.4851 -11387.9 84.5196 214.121 94.1121 -12470.2 GPRESSURE: 1235300 914.315 11.5546 -100.385 290.124 670.523 23.4071 -4.60593 152.796 -497.806 PRESSAVG: 1235300 711.11 51.3104 54.7782 51.3104 391.86 29.1943 51.1679 37.1553 -1090.98 GPRESSAVG: 1235300 714.299 62.4861 48.5671 55.7416 387.249 24.8002 40.5823 36.2728 -1094.11 ENERGY: 1235300 6402.5557 12254.0611 4997.2741 268.5965 -113427.8730 1375.6865 1.8753 0.0000 34835.7177 -53292.1061 305.2089 -88127.8237 -53105.0611 307.6705 -11741.8726 362.3438 455833.9857 3.9979 2.4795 SMD 1235400 -12.409 -11.6237 1.02089 0 0 -555.616 PRESSURE: 1235400 -11455.9 -58.87 125.1 -58.87 -12334.2 345.995 112.429 355.027 -13398.8 GPRESSURE: 1235400 620.526 -20.6069 16.8644 -182.317 209.869 15.0121 -7.02765 87.5239 -1254.79 PRESSAVG: 1235400 835.72 -7.17242 104.258 -7.17242 345.622 74.7189 96.1794 81.2356 -1132.21 GPRESSAVG: 1235400 840.215 -20.9835 106.317 -5.29212 339.47 76.7503 117.981 67.0999 -1136.44 ENERGY: 1235400 6400.6391 12234.2948 4953.1794 233.6646 -113578.0812 1300.1248 2.6054 0.0000 35176.6365 -53276.9367 308.1958 -88453.5732 -53084.0093 308.1566 -12396.3129 -141.4647 456036.4145 16.3784 14.4145 SMD 1235500 -12.3509 -11.6917 1.31458 0 0 -576.09 PRESSURE: 1235500 -11234.1 137.208 122.153 137.208 -12003.8 373.233 103.513 379.838 -13505.7 GPRESSURE: 1235500 1005.99 94.0962 219.922 82.5443 386.439 219.091 0.144099 161.778 -1136.48 PRESSAVG: 1235500 807.57 69.5852 81.1215 69.5852 280.708 -1.43902 64.8817 3.53525 -1110.48 GPRESSAVG: 1235500 804.633 66.9143 90.7375 52.9322 289.337 -0.305005 55.8837 1.16233 -1107.52 ENERGY: 1235500 6423.6672 12139.6702 5005.3747 268.1915 -113680.1660 1326.2888 2.4551 0.0000 35206.3910 -53308.1275 308.4565 -88514.5185 -53116.3941 309.2406 -12247.8627 85.3160 455692.6380 -7.4003 -4.5159 SMD 1235600 -12.4137 -11.732 0.964547 0 0 -551.84 PRESSURE: 1235600 -11435.8 -104.757 69.3386 -104.757 -11499.6 212.861 48.543 219.09 -13079 GPRESSURE: 1235600 554.117 -83.2666 1.73249 -124.633 274.679 -66.6755 219.387 133.45 -1350.1 PRESSAVG: 1235600 758.859 137.226 10.7179 137.226 352.195 183.804 -8.03732 189.702 -1156.19 GPRESSAVG: 1235600 757.759 148.126 7.85239 141.726 343.306 175.599 -17.0352 198.822 -1156.63 ENERGY: 1235600 6275.8391 12257.7534 5005.6036 263.9276 -113184.5434 1082.5496 2.3610 0.0000 35150.2953 -53146.2138 307.9650 -88296.5091 -52953.5924 307.7975 -12004.7697 -173.7665 456988.5383 -15.0470 -18.5205 SMD 1235700 -12.3247 -11.7605 1.20934 0 0 -568.918 PRESSURE: 1235700 -11632.5 -49.2124 -124.975 -49.2124 -11772.6 -22.8178 -142.724 -11.3594 -13603 GPRESSURE: 1235700 700.002 88.2194 -52.5498 41.0838 329.335 -23.6927 48.447 94.7819 -1411.54 PRESSAVG: 1235700 722.32 115.066 58.2459 115.066 322.719 -27.0482 37.6892 -19.0366 -1058.66 GPRESSAVG: 1235700 723.873 106.599 51.2473 126.324 331.802 -25.6735 41.1907 -15.5965 -1048.82 ENERGY: 1235700 6424.5571 12240.3418 5028.8958 246.1138 -113477.7110 1305.4818 3.9385 0.0000 35129.8547 -53098.5277 307.7859 -88228.3824 -52921.5716 308.8996 -12336.0042 -127.3995 455709.2492 -4.5396 2.2861 SMD 1235800 -12.3678 -11.6809 1.63742 0 0 -598.73 PRESSURE: 1235800 -11483.3 241.697 -208.131 241.697 -11647.6 -62.6476 -222.718 -40.9545 -13700.5 GPRESSURE: 1235800 959.714 302.46 3.84138 108.309 582.492 -215.261 5.36973 -290.87 -1236.38 PRESSAVG: 1235800 748.091 54.8167 -32.5101 54.8167 347.649 51.6662 -45.4458 67.3425 -1165.92 GPRESSAVG: 1235800 754.335 63.6578 -32.7877 50.5449 345.452 49.0902 -45.6693 66.8868 -1174.03 ENERGY: 1235800 6353.5580 12241.9585 5029.9176 253.4401 -113196.2412 1153.3212 2.6908 0.0000 35167.1232 -52994.2317 308.1125 -88161.3549 -52803.3897 308.5656 -12277.1571 101.9419 456263.5060 -23.3929 -24.7466 SMD 1235900 -12.4501 -11.5433 1.22329 0 0 -570.026 PRESSURE: 1235900 -11725 -110.55 183.976 -110.55 -11698.4 -116.758 169.592 -102.034 -13873.7 GPRESSURE: 1235900 620.187 53.9751 102.819 -15.9547 505.823 -176.17 211.668 -154.439 -1518.01 PRESSAVG: 1235900 710.429 97.9834 12.4401 97.9834 505.163 -33.6926 -6.04958 -14.3359 -1196.13 GPRESSAVG: 1235900 697.911 100.108 18.0135 93.4655 507.497 -30.9175 -13.0545 -14.5387 -1201.32 ENERGY: 1235900 6283.8395 12302.7339 5026.9504 226.8810 -113441.6094 1249.7491 0.9092 0.0000 35387.9209 -52962.6254 310.0470 -88350.5463 -52773.8002 308.8282 -12432.3575 -130.6664 455259.4114 6.4876 1.3618 SMD 1236000 -12.1959 -11.5613 1.23589 0 0 -570.971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1236000 -10934 134.192 -30.0169 134.192 -11348.3 -220.969 -44.2288 -219.138 -13565 GPRESSURE: 1236000 1152.21 216.559 -42.2009 213.461 708.292 -455.774 -4.40517 -238.784 -1195.79 PRESSAVG: 1236000 798.667 160.037 42.7675 160.037 489.7 -0.864232 30.5062 7.06435 -1298.5 GPRESSAVG: 1236000 802.934 154.165 37.2882 164.766 486.911 -3.59822 52.9419 5.03579 -1288.93 TIMING: 1236000 CPU: 28741.5, 0.0234946/step Wall: 28741.5, 0.0234946/step, 31.0912 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1236000 6406.2881 12151.0074 5073.6685 233.9779 -113384.1601 1312.2887 1.4507 0.0000 35181.9970 -53023.4819 308.2428 -88205.4789 -52837.3971 310.1502 -11949.1104 221.5711 454715.5008 -3.3781 0.3063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1236000 WRITING COORDINATES TO DCD FILE AT STEP 1236000 WRITING COORDINATES TO RESTART FILE AT STEP 1236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1236000 FINISHED WRITING RESTART VELOCITIES SMD 1236100 -11.972 -11.5178 1.36594 0 0 -580.076 PRESSURE: 1236100 -11466.8 589.647 47.601 589.647 -11996.7 296.224 41.7155 307.265 -13224.7 GPRESSURE: 1236100 718.827 433.009 -45.5432 431.15 94.6992 300.356 -129.934 95.5675 -1208.93 PRESSAVG: 1236100 675.592 204.452 33.7835 204.452 386.621 22.6795 22.3101 31.2065 -1162.34 GPRESSAVG: 1236100 679.047 201.326 39.1984 207.142 386.597 21.0789 16.1975 44.6546 -1173.46 ENERGY: 1236100 6391.5688 12243.2856 5022.1453 238.7265 -112990.9695 928.2414 1.5313 0.0000 35158.6948 -53006.7759 308.0386 -88165.4707 -52817.1897 309.0851 -12229.4158 -131.8013 455510.6823 -33.3768 -35.9396 SMD 1236200 -12.5665 -11.4657 1.66616 0 0 -601.005 PRESSURE: 1236200 -11405 190.028 26.475 190.028 -11664.7 521.572 13.4781 527.418 -13158.7 GPRESSURE: 1236200 1054.45 96.1201 39.734 104.605 703.721 396.628 -12.6117 411.189 -1204.9 PRESSAVG: 1236200 845.598 194.03 218.59 194.03 364.432 81.1521 211.211 88.0654 -1232.21 GPRESSAVG: 1236200 847.091 195.29 219.267 195.772 361.977 86.3408 207.596 72.1979 -1224.09 ENERGY: 1236200 6432.1925 12165.9758 4983.4552 268.3910 -113504.1928 1345.7526 1.9612 0.0000 35329.8838 -52976.5806 309.5385 -88306.4644 -52792.0972 309.0249 -12076.1473 184.4248 455362.8953 -7.3924 -5.0059 LDB: ============= START OF LOAD BALANCING ============== 28790.6 LDB: ============== END OF LOAD BALANCING =============== 28790.6 SMD 1236300 -12.3192 -11.5056 1.27265 0 0 -573.733 PRESSURE: 1236300 -10982.1 -27.296 -205.577 -27.296 -12034.3 248.964 -218.174 247.275 -13291.1 GPRESSURE: 1236300 1100.05 -164.049 -186.449 -24.956 312.327 143.032 97.8018 119.794 -1232.25 PRESSAVG: 1236300 856.637 135.046 3.80219 135.046 380.985 88.1626 -12.0597 87.5442 -1215.5 GPRESSAVG: 1236300 856.764 131.728 1.64531 130.604 390.742 88.8453 -1.69917 88.0714 -1217.45 ENERGY: 1236300 6377.7302 12328.1562 4997.9537 244.3644 -113576.3340 1238.2745 2.4740 0.0000 35376.0578 -53011.3233 309.9430 -88387.3811 -52826.2455 309.1303 -12102.4739 60.0410 454936.5596 7.3733 10.0177 LDB: ============= START OF LOAD BALANCING ============== 28793 LDB: TIME 28793 LOAD: AVG 1.53431 MAX 1.58402 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25497 LDB: TIME 28793 LOAD: AVG 1.53431 MAX 1.58402 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25497 LDB: ============== END OF LOAD BALANCING =============== 28793 SMD 1236400 -12.1265 -11.6205 1.60405 0 0 -596.828 PRESSURE: 1236400 -11452.1 294.967 85.337 294.967 -12279.1 -170.523 80.0764 -166.185 -13200.4 GPRESSURE: 1236400 1027.28 251.418 179.448 301.887 151.647 -139.859 72.4325 149.649 -1193.39 PRESSAVG: 1236400 883.94 192.248 85.5858 192.248 308.814 7.62164 78.6088 7.85475 -1146.48 GPRESSAVG: 1236400 874.574 191.729 83.2341 193.459 308.059 16.4386 66.7387 7.70486 -1138.89 ENERGY: 1236400 6432.6820 12264.0333 5058.8644 240.3030 -113534.7836 1273.1937 1.6203 0.0000 35268.6166 -52995.4703 309.0017 -88264.0869 -52809.8214 309.8422 -12310.5359 -4.8190 455782.9549 15.4232 14.5819 SMD 1236500 -12.2649 -11.5139 1.06642 0 0 -559.543 PRESSURE: 1236500 -11284.8 115.485 89.8333 115.485 -12176.8 -476.997 85.0217 -471.86 -13482.8 GPRESSURE: 1236500 965.814 225.089 154.452 -18.688 322.196 -254.558 -95.9247 -82.089 -1176.56 PRESSAVG: 1236500 933.374 160.149 59.8686 160.149 324.709 -149.185 61.2809 -142.768 -1227.29 GPRESSAVG: 1236500 934.916 162.224 63.2231 172.355 317.205 -157.335 52.4276 -124.478 -1236.45 ENERGY: 1236500 6510.1969 12247.0794 5088.6237 264.2540 -113561.0191 1210.4995 0.9197 0.0000 35202.1819 -53037.2640 308.4196 -88239.4459 -52858.0024 309.0293 -12314.8151 37.1504 455917.4077 10.2633 5.2236 SMD 1236600 -12.3527 -11.6089 1.46096 0 0 -587.025 PRESSURE: 1236600 -11823.7 446.556 37.7166 446.556 -12320.7 -298.52 43.9405 -288.514 -13609.4 GPRESSURE: 1236600 281.656 304.82 69.8375 352.506 -124.544 -29.598 281.168 -234.695 -1377.17 PRESSAVG: 1236600 779.373 120.863 74.5068 120.863 468.067 -74.0613 72.5066 -67.2613 -1162.86 GPRESSAVG: 1236600 783.401 126.387 81.1386 105.825 466.701 -73.0857 80.4674 -73.7073 -1161.06 ENERGY: 1236600 6487.6701 12396.3300 5032.7105 245.1256 -113106.6266 796.9890 1.4031 0.0000 35095.7339 -53050.6645 307.4870 -88146.3984 -52866.0074 309.3997 -12584.5818 -406.6866 456577.3716 28.1937 29.6815 SMD 1236700 -12.3522 -11.78 1.02388 0 0 -556.727 PRESSURE: 1236700 -11072.9 -11.8539 112.482 -11.8539 -11473.3 -40.2585 113.882 -30.5092 -13156.8 GPRESSURE: 1236700 945.025 -125.014 157.251 -109.601 673.152 -90.5169 -31.2968 -153.83 -837.089 PRESSAVG: 1236700 823.684 181.653 46.1538 181.653 434.591 -101.925 46.9464 -91.0449 -1200.02 GPRESSAVG: 1236700 823.588 183.503 40.2469 169.88 430.561 -100.004 57.8851 -97.9891 -1192.27 ENERGY: 1236700 6305.4962 12249.5753 5014.0996 245.9151 -113499.7916 1284.6599 1.0365 0.0000 35412.2631 -52986.7459 310.2602 -88399.0090 -52796.7431 309.2545 -11900.9868 260.3627 454677.6665 19.4197 20.6271 SMD 1236800 -12.0426 -11.371 1.28783 0 0 -575.135 PRESSURE: 1236800 -11528.2 306.398 -22.3509 306.398 -11728.9 21.5555 -23.0522 24.4141 -13193.9 GPRESSURE: 1236800 666.699 235.988 24.9934 48.2652 410.384 -3.95047 -176.837 132.924 -1199.58 PRESSAVG: 1236800 891.615 124.551 87.7697 124.551 465.068 -15.8987 89.5286 -7.23666 -1352.03 GPRESSAVG: 1236800 892.738 111.621 85.763 135.815 475.276 -15.9186 79.3734 -12.0596 -1362.65 ENERGY: 1236800 6281.5429 12334.6757 5016.3551 251.7121 -113462.3244 1266.7993 0.6519 0.0000 35252.4564 -53058.1310 308.8601 -88310.5874 -52870.2940 309.5912 -12150.3353 -40.8328 455486.5926 1.5501 1.7878 SMD 1236900 -12.4013 -11.757 1.15357 0 0 -565.877 PRESSURE: 1236900 -11435.7 160.796 -43.0038 160.796 -11610.3 -217.439 -39.068 -210.785 -12474.6 GPRESSURE: 1236900 575.101 178.636 1.3309 230.565 642.928 -60.0722 0.929027 -90.2106 -963.194 PRESSAVG: 1236900 745.778 49.67 -10.464 49.67 456.845 -33.0476 -5.14253 -34.9664 -1183.88 GPRESSAVG: 1236900 749.635 66.0938 -13.8767 56.3051 450.009 -31.5677 -3.09989 -30.2613 -1185.18 ENERGY: 1236900 6209.3374 12389.8852 5036.1216 255.8509 -113039.0587 877.1543 1.4142 0.0000 35154.3849 -53114.9101 308.0009 -88269.2951 -52928.7284 308.9676 -11840.2118 84.9450 456467.9431 6.2493 4.8225 SMD 1237000 -12.3052 -11.1907 1.0614 0 0 -559.542 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1237000 -11760.1 160.62 20.6568 160.62 -11687.4 126.999 11.959 125.189 -12663.6 GPRESSURE: 1237000 519.202 -42.7543 -55.0824 -101.245 769.245 107.719 68.9088 -42.5601 -859.243 PRESSAVG: 1237000 637.931 8.70011 69.2803 8.70011 449.469 -67.6227 66.8074 -65.9972 -1083.97 GPRESSAVG: 1237000 641.755 3.3722 75.1592 11.1026 454.253 -62.1043 66.7903 -64.0964 -1081.35 TIMING: 1237000 CPU: 28764.8, 0.0233193/step Wall: 28764.8, 0.0233193/step, 30.8528 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1237000 6293.0127 12301.6632 5055.2494 264.0410 -113595.2335 1317.8715 1.9869 0.0000 35280.1923 -53081.2164 309.1031 -88361.4087 -52891.0313 308.9996 -12037.0330 143.0681 454741.9394 1.1434 4.8857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1237000 WRITING COORDINATES TO DCD FILE AT STEP 1237000 WRITING COORDINATES TO RESTART FILE AT STEP 1237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1237000 FINISHED WRITING RESTART VELOCITIES SMD 1237100 -12.1555 -11.4073 0.732875 0 0 -536.786 PRESSURE: 1237100 -12087.3 7.0408 322.435 7.0408 -12873.5 -44.1824 302.452 -42.3766 -13387.9 GPRESSURE: 1237100 525.723 -126.93 149.191 -64.6661 -159.806 11.4347 191.532 -167.522 -1181.44 PRESSAVG: 1237100 705.792 103.557 140.799 103.557 415.856 -28.1325 125.319 -23.5331 -1259.73 GPRESSAVG: 1237100 692.331 102.768 133.668 96.8419 419.148 -34.8291 108.004 -22.6191 -1248.7 ENERGY: 1237100 6397.5456 12289.4369 5044.6140 270.9903 -113132.9480 991.3600 3.0946 0.0000 35110.8704 -53025.0363 307.6196 -88135.9067 -52837.8988 309.1360 -12782.8753 -271.8426 455297.9500 -46.0269 -45.7412 SMD 1237200 -11.799 -11.4417 0.951512 0 0 -552.046 PRESSURE: 1237200 -11959.4 103.679 -8.0312 103.679 -11670 -257.129 -13.2955 -268.807 -12530.9 GPRESSURE: 1237200 562.981 91.2817 119.235 -5.13075 777.281 93.0805 5.85632 -108.75 -607.295 PRESSAVG: 1237200 662.469 21.8204 169.814 21.8204 514.378 -37.0421 156.212 -39.4003 -1118.24 GPRESSAVG: 1237200 674.483 26.538 173.768 21.1307 508.178 -31.6631 162.829 -53.1897 -1134.58 ENERGY: 1237200 6446.8957 12234.0898 5053.3399 263.7152 -113374.4730 1145.6165 3.4413 0.0000 35254.7247 -52972.6501 308.8800 -88227.3748 -52789.4907 308.6622 -12053.4427 244.3223 455842.8140 19.5366 16.0267 SMD 1237300 -12.2695 -11.3286 1.18292 0 0 -568.194 PRESSURE: 1237300 -11426.8 489.457 30.2114 489.457 -12410.4 -43.2105 13.1323 -46.1835 -13304.3 GPRESSURE: 1237300 580.384 370.439 134.898 340.405 34.5694 12.4983 95.4965 34.0158 -1314.86 PRESSAVG: 1237300 714.361 98.6979 86.992 98.6979 483.357 -61.3288 74.9726 -69.1153 -1146.77 GPRESSAVG: 1237300 710.896 104.518 88.7197 99.0976 475.591 -73.6354 71.3843 -60.9542 -1137.06 ENERGY: 1237300 6304.3709 12318.4735 5060.3104 240.0023 -113405.2638 1161.1667 3.4967 0.0000 35362.3972 -52955.0461 309.8233 -88317.4434 -52768.3650 309.5172 -12380.5040 -233.3036 457121.2673 16.9828 16.4755 SMD 1237400 -11.96 -11.6109 1.15583 0 0 -566.381 PRESSURE: 1237400 -11086 200.625 199.451 200.625 -11912 -351.895 191.779 -361.487 -13732 GPRESSURE: 1237400 802.363 60.0486 149.945 40.9278 421.362 -146.51 100.639 -176.369 -1659.51 PRESSAVG: 1237400 781.064 194.582 51.4304 194.582 384.159 -110.493 35.0282 -115.98 -1177.39 GPRESSAVG: 1237400 779.062 188.032 44.2162 186.117 385.515 -95.405 41.7822 -127.724 -1175.57 ENERGY: 1237400 6401.3365 12274.2520 5009.5433 236.8594 -113283.0974 1146.3966 2.7159 0.0000 35148.6590 -53063.3347 307.9507 -88211.9937 -52887.7925 309.8724 -12243.3214 -145.2622 458172.7737 -4.0550 -3.6635 SMD 1237500 -12.4524 -11.5155 1.31509 0 0 -577.516 PRESSURE: 1237500 -11440.6 269.849 -121.218 269.849 -11860.7 71.923 -139.82 73.9178 -13232.2 GPRESSURE: 1237500 543.393 205.584 -115.683 71.4417 193.557 149.731 -130.139 56.1946 -1162.93 PRESSAVG: 1237500 723.494 158.598 64.2526 158.598 375.188 42.1203 52.1958 37.6962 -1166.53 GPRESSAVG: 1237500 723.241 160.165 71.0434 151.749 391.954 27.2998 59.6307 48.2067 -1171.77 ENERGY: 1237500 6348.0752 12210.3934 5050.9785 232.2282 -113275.3622 1273.6135 3.5099 0.0000 35187.1689 -52969.3945 308.2881 -88156.5634 -52786.5571 309.5668 -12177.8168 -141.9944 457717.5798 -22.6148 -18.8599 SMD 1237600 -12.3285 -11.5236 1.11277 0 0 -563.528 PRESSURE: 1237600 -11517.7 322.986 189.87 322.986 -11731.1 301.933 176.677 303.287 -13250.3 GPRESSURE: 1237600 670.916 140.965 155.831 181.569 459.397 227.805 201.607 216.344 -1248.03 PRESSAVG: 1237600 682.764 204.282 52.6394 204.282 488.211 -1.73546 37.217 1.82004 -1285.33 GPRESSAVG: 1237600 687.181 189.756 45.9748 216.388 474.96 5.0167 28.6349 -1.90332 -1284.66 ENERGY: 1237600 6360.2239 12264.7129 5061.7586 254.8880 -113391.3787 1226.5831 2.2364 0.0000 35205.5968 -53015.3790 308.4495 -88220.9758 -52835.3980 308.7151 -12166.3478 -39.2400 457031.0285 -38.1179 -40.8395 SMD 1237700 -12.172 -11.5855 1.45137 0 0 -587.123 PRESSURE: 1237700 -11816.1 148.138 -69.1986 148.138 -11769.5 -233.456 -83.2646 -233.555 -13623.8 GPRESSURE: 1237700 458.239 -25.1583 -43.5168 -3.31969 652.618 -84.3129 -85.2286 -63.3297 -1317.78 PRESSAVG: 1237700 780.299 264.982 -32.9391 264.982 601.059 -118.507 -47.111 -117.851 -1309.94 GPRESSAVG: 1237700 778.936 281.298 -25.5557 264.881 612.983 -109.494 -48.1237 -117.814 -1307.04 ENERGY: 1237700 6319.5689 12289.2768 5017.6394 238.8196 -113304.8689 1140.9444 3.6945 0.0000 35287.4285 -53007.4967 309.1665 -88294.9253 -52813.8392 308.9908 -12403.1252 -68.9754 456604.2106 23.8069 28.2919 SMD 1237800 -11.9167 -11.4307 1.15903 0 0 -566.881 PRESSURE: 1237800 -11143.9 432.456 -39.8775 432.456 -12003.3 -223.343 -54.8814 -225.647 -13931.3 GPRESSURE: 1237800 960.304 379.951 -28.3292 227.428 530.509 -93.5438 -11.0739 -50.5392 -1394.8 PRESSAVG: 1237800 832.846 121.556 -94.586 121.556 445.015 -81.9477 -107.898 -79.4812 -1277.23 GPRESSAVG: 1237800 835.744 117.724 -98.4989 120.938 436.026 -88.3747 -101.935 -72.2176 -1273.73 ENERGY: 1237800 6382.9126 12347.0096 5018.2050 245.7480 -113669.8621 1468.1920 3.9348 0.0000 35164.1418 -53039.7183 308.0863 -88203.8601 -52858.6275 308.9995 -12359.5142 32.0051 455834.6414 0.2095 -0.6544 SMD 1237900 -12.235 -11.5463 1.06764 0 0 -560.601 PRESSURE: 1237900 -10846.3 364.813 -527.704 364.813 -12010.7 -367.295 -549.407 -368.753 -12374.4 GPRESSURE: 1237900 1484.64 116.935 -331.444 108.194 868.26 -367.839 -391.449 -263.668 -301.456 PRESSAVG: 1237900 760.677 68.5642 -79.9627 68.5642 346.413 -98.4361 -99.6496 -100.343 -1117.89 GPRESSAVG: 1237900 756.212 59.0999 -81.8132 80.8213 347.095 -100.778 -111.671 -98.7253 -1121.37 ENERGY: 1237900 6380.4078 12168.3709 5129.7920 255.3401 -113455.2580 1291.4543 3.1355 0.0000 35156.5997 -53070.1576 308.0203 -88226.7573 -52888.0852 309.1610 -11743.7687 683.8158 455300.6408 -3.5996 -6.0202 SMD 1238000 -12.1447 -11.5572 0.919408 0 0 -550.371 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1238000 -12244.3 -129.23 -461.858 -129.23 -12363.2 -518.736 -471.222 -527.178 -13178.7 GPRESSURE: 1238000 318.982 -246.072 -401.123 -236.329 283.052 -385.454 -324.675 -405.337 -1376.51 PRESSAVG: 1238000 784.534 31.8196 -152.588 31.8196 311.56 -87.5412 -164.78 -93.0071 -1131.99 GPRESSAVG: 1238000 783.252 33.1057 -143.064 18.3801 310.438 -89.6366 -154.486 -98.4433 -1130.9 TIMING: 1238000 CPU: 28788.2, 0.0234254/step Wall: 28788.2, 0.0234254/step, 30.9866 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1238000 6391.9220 12281.7219 5090.3822 226.6928 -113502.9886 1222.5525 2.2447 0.0000 35342.7559 -52944.7165 309.6512 -88287.4724 -52762.2901 309.0305 -12595.3946 -258.1600 455439.6630 -11.9657 -12.4043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1238000 WRITING COORDINATES TO DCD FILE AT STEP 1238000 WRITING COORDINATES TO RESTART FILE AT STEP 1238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1238000 FINISHED WRITING RESTART VELOCITIES SMD 1238100 -12.1729 -11.6915 1.02475 0 0 -557.76 PRESSURE: 1238100 -11364.5 108.452 55.5809 108.452 -11634.9 -204.666 50.3204 -215.333 -12837 GPRESSURE: 1238100 1081.95 7.15335 244.443 43.9669 546.334 -140.926 125.45 -315.947 -857.19 PRESSAVG: 1238100 707.62 44.6827 -130.095 44.6827 402.951 -128.769 -137.251 -138.533 -1066.71 GPRESSAVG: 1238100 706.285 42.207 -134.913 49.7273 400.196 -119.08 -132.599 -143.155 -1073.08 ENERGY: 1238100 6369.8170 12245.4646 5078.0043 238.4775 -113419.4395 1112.2411 2.3152 0.0000 35529.1561 -52843.9636 311.2844 -88373.1197 -52657.9888 309.5894 -11945.4411 257.0303 455339.0812 14.6209 11.1326 SMD 1238200 -12.1576 -11.7827 1.32276 0 0 -578.535 PRESSURE: 1238200 -11407.5 404.508 155.593 404.508 -11173.5 -313.549 145.646 -315.49 -13122.7 GPRESSURE: 1238200 905.432 238.238 122.343 360.042 788.353 -361.774 99.9054 -153.562 -1152.02 PRESSAVG: 1238200 772.191 80.2199 -91.2796 80.2199 507.647 -59.8712 -98.3143 -66.4469 -1229.5 GPRESSAVG: 1238200 771.843 93.571 -88.661 85.6862 507.889 -68.1253 -104.274 -59.5026 -1224.1 ENERGY: 1238200 6338.9046 12388.3854 5065.4906 253.7641 -113604.8765 1322.3702 3.8157 0.0000 35476.2157 -52755.9300 310.8205 -88232.1458 -52561.3735 310.3354 -11901.2229 180.5884 455971.0852 16.7792 18.5425 SMD 1238300 -12.0315 -11.4629 1.29417 0 0 -576.618 PRESSURE: 1238300 -11602.4 158.026 -124.812 158.026 -11545 -174.21 -141.165 -176.004 -13246.8 GPRESSURE: 1238300 778.047 48.9122 16.0485 174.728 747.19 -281.2 2.13049 -265.134 -1055.81 PRESSAVG: 1238300 631.373 84.4544 -67.3566 84.4544 585.39 -43.5632 -85.0701 -43.3047 -1230.93 GPRESSAVG: 1238300 626.267 73.6667 -68.0707 75.5723 588.259 -60.2301 -84.1675 -42.5428 -1231.36 ENERGY: 1238300 6448.1232 12306.6885 5050.3910 261.6614 -113535.1683 1425.6089 2.9178 0.0000 35296.9829 -52742.7947 309.2502 -88039.7775 -52558.2183 310.2488 -12131.4151 156.4747 456978.9666 -4.7234 -5.6105 SMD 1238400 -12.174 -11.5105 1.61181 0 0 -598.757 PRESSURE: 1238400 -11453.2 244.84 177.588 244.84 -11616.9 -149.987 163.906 -159.764 -13446.8 GPRESSURE: 1238400 831.441 197.769 292.868 276.762 569.307 -22.539 314.019 -88.5019 -1217.75 PRESSAVG: 1238400 666.5 65.1424 -158.863 65.1424 647.981 8.30884 -173.994 -3.63212 -1319.16 GPRESSAVG: 1238400 672.482 64.7007 -157.209 65.7648 646.969 14.1594 -167.116 -1.33727 -1322.44 ENERGY: 1238400 6412.2725 12403.1334 4986.2318 258.9691 -113348.0681 1206.2810 1.9527 0.0000 35279.2988 -52799.9288 309.0953 -88079.2276 -52606.7079 310.1778 -12172.3224 60.9982 457054.5194 -1.5595 -0.9977 SMD 1238500 -12.1224 -11.4563 1.20833 0 0 -570.793 PRESSURE: 1238500 -11497.1 472.856 -76.9927 472.856 -12535.9 -118.855 -87.5359 -135.241 -13806.5 GPRESSURE: 1238500 401.81 323.61 15.4487 352.678 19.5395 44.097 -97.1905 5.00267 -1607.93 PRESSAVG: 1238500 755.796 110.537 -69.8537 110.537 532.488 -46.447 -78.5267 -59.5052 -1281.09 GPRESSAVG: 1238500 755.045 116.114 -70.8665 119.923 529.044 -30.4607 -93.4665 -57.311 -1285.59 ENERGY: 1238500 6371.3490 12202.0531 5001.2906 255.9867 -113316.4645 1240.0535 1.9122 0.0000 35421.3016 -52822.5179 310.3394 -88243.8194 -52630.6315 310.2605 -12613.1693 -395.5271 457497.9543 2.3974 -0.5021 SMD 1238600 -12.1008 -11.4922 1.26052 0 0 -574.488 PRESSURE: 1238600 -10793.5 188.305 -159.179 188.305 -11576 239.723 -179.478 227.778 -12946.3 GPRESSURE: 1238600 1145.12 124.65 -157.987 109.444 793.383 266.695 -65.2405 216.087 -836.382 PRESSAVG: 1238600 713.731 180.061 -121.386 180.061 645.434 32.1245 -140.126 16.3894 -1335.31 GPRESSAVG: 1238600 710.572 171.581 -118.76 176 648.773 22.9104 -132.851 21.9147 -1323.32 ENERGY: 1238600 6427.0584 12226.8109 5081.1372 255.9827 -113473.9764 1412.7031 2.3351 0.0000 35200.4078 -52867.5413 308.4041 -88067.9491 -52684.1857 309.5766 -11771.9519 367.3731 455838.0049 7.9499 12.0094 SMD 1238700 -11.8784 -11.337 1.11929 0 0 -564.745 PRESSURE: 1238700 -11334.4 367.242 -303.261 367.242 -11625.9 -119.507 -310.429 -134.372 -12755.8 GPRESSURE: 1238700 562.354 352.944 -118.784 207.91 433.074 -178.434 -152.861 -67.5835 -934.738 PRESSAVG: 1238700 734.027 47.8034 -130.422 47.8034 441.934 71.9293 -146.392 56.1701 -1180.31 GPRESSAVG: 1238700 742.691 54.8118 -135.827 40.9048 432.643 70.5384 -138.351 50.2676 -1187.56 ENERGY: 1238700 6351.0678 12249.1348 5059.6612 244.4948 -113400.2321 1411.6268 1.3220 0.0000 35211.4921 -52871.4326 308.5012 -88082.9247 -52686.4546 309.5517 -11905.3611 20.2300 456895.8413 -1.4496 -4.0761 SMD 1238800 -11.9138 -11.1254 0.912714 0 0 -550.462 PRESSURE: 1238800 -11281.2 62.371 -630.984 62.371 -11409.3 85.4283 -634.551 69.4926 -13915.2 GPRESSURE: 1238800 813.007 125.987 -395.332 152.343 458.779 -15.9635 -319.805 -118.457 -1722.62 PRESSAVG: 1238800 771.65 73.4608 -67.5827 73.4608 548.03 -56.4422 -71.2818 -70.3509 -1331.75 GPRESSAVG: 1238800 763.51 66.0594 -57.2116 80.3609 544.918 -56.2173 -73.7181 -75.4298 -1324.9 ENERGY: 1238800 6373.8285 12196.2705 4984.5025 249.1059 -113141.4489 1273.3284 1.1736 0.0000 35228.5010 -52834.7386 308.6502 -88063.2395 -52647.7920 309.0417 -12201.8972 -150.2778 457240.5520 -4.0238 -5.4892 SMD 1238900 -11.9477 -11.009 1.05702 0 0 -560.558 PRESSURE: 1238900 -11296.5 238.277 -117.612 238.277 -11154.7 -122.542 -129.839 -152 -13188.7 GPRESSURE: 1238900 1275.82 204.657 -179.944 261.941 997.516 -174.143 10.1764 -312.807 -1187.87 PRESSAVG: 1238900 741.598 12.4614 -88.5014 12.4614 599.864 2.20786 -99.3437 -22.1692 -1281.03 GPRESSAVG: 1238900 751.345 23.805 -101.562 8.31687 606.761 -1.59527 -98.8996 -24.9653 -1284.84 ENERGY: 1238900 6381.5479 12243.3555 4996.9391 234.6520 -113385.5287 1338.9513 3.4888 0.0000 35282.9557 -52903.6383 309.1273 -88186.5940 -52711.3431 308.9004 -11879.9365 361.8228 456273.4738 20.1427 24.4220 SMD 1239000 -12.2729 -11.2593 1.23968 0 0 -573.318 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1239000 -11382.2 -234.415 -434.316 -234.415 -11157.9 318.903 -440.461 296.965 -14004.4 GPRESSURE: 1239000 914.187 -113.287 -233.125 -218.235 829 72.3936 -258.174 90.1365 -1551.15 PRESSAVG: 1239000 752.969 65.3604 -9.26711 65.3604 581.506 20.8977 -21.2896 -10.0877 -1281.62 GPRESSAVG: 1239000 742.805 55.7858 -5.44418 67.5972 576.637 29.8776 -25.7357 -14.0151 -1271.36 TIMING: 1239000 CPU: 28811.6, 0.0233562/step Wall: 28811.6, 0.0233562/step, 30.8886 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1239000 6411.8623 12188.7348 5025.3542 250.1314 -113173.2665 1159.5281 2.8422 0.0000 35267.7855 -52867.0280 308.9944 -88134.8135 -52685.7909 308.9537 -12181.4802 64.0122 456398.6952 17.6194 16.0266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1239000 WRITING COORDINATES TO DCD FILE AT STEP 1239000 WRITING COORDINATES TO RESTART FILE AT STEP 1239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1239000 FINISHED WRITING RESTART VELOCITIES SMD 1239100 -11.8106 -11.0811 1.49883 0 0 -591.394 PRESSURE: 1239100 -11409.1 -16.9348 11.5455 -16.9348 -11555.2 51.4818 2.32169 48.1988 -13961.6 GPRESSURE: 1239100 1106.38 -73.1427 0.578473 7.47027 733.509 -25.8049 -33.1377 37.6373 -1397.99 PRESSAVG: 1239100 774.734 8.61386 -88.0498 8.61386 505.17 -29.2362 -93.6118 -41.058 -1345.53 GPRESSAVG: 1239100 782.627 14.2177 -84.0594 3.52045 513.63 -35.9434 -86.2926 -34.7211 -1353.61 ENERGY: 1239100 6428.4946 12176.7753 5038.4034 253.3973 -113449.5827 1307.3169 1.6513 0.0000 35297.0900 -52946.4538 309.2512 -88243.5438 -52763.7667 309.7586 -12308.6429 147.3001 455234.8489 -21.8759 -19.1185 SMD 1239200 -12.2411 -11.2702 1.27017 0 0 -575.576 PRESSURE: 1239200 -11512.1 102.94 -9.15715 102.94 -11714.7 43.8744 -18.1994 43.8269 -14130.8 GPRESSURE: 1239200 773.904 -259.206 4.28867 -24.1324 387.703 193.141 -0.457666 61.7035 -1847.69 PRESSAVG: 1239200 917.277 -62.0771 -116.783 -62.0771 579.46 -6.29863 -123.426 -7.61855 -1391.46 GPRESSAVG: 1239200 916.058 -58.2474 -114.185 -59.994 574.604 -0.195278 -129.025 -15.122 -1393.41 ENERGY: 1239200 6428.4539 12296.4423 5037.9459 241.9755 -112996.0263 911.2601 2.4671 0.0000 35051.8664 -53025.6150 307.1027 -88077.4814 -52843.9956 309.0069 -12452.5321 -228.6958 457226.9432 35.0938 32.4162 SMD 1239300 -12.2693 -11.3158 1.45129 0 0 -588.229 PRESSURE: 1239300 -11271.3 28.031 18.9311 28.031 -11773.7 161.493 6.70692 150.013 -13018.5 GPRESSURE: 1239300 887.025 123.193 101.087 -29.6994 297.733 271.755 121.504 294.261 -1146.02 PRESSAVG: 1239300 812.225 -11.8197 1.4455 -11.8197 442.045 73.6357 -8.28376 68.1714 -1293.5 GPRESSAVG: 1239300 814.858 -11.7218 -6.34847 -9.99984 444.327 58.8679 -9.43577 70.7921 -1298.09 ENERGY: 1239300 6318.7165 12205.4587 4994.3300 256.7593 -113427.8902 1342.9485 2.0002 0.0000 35253.2187 -53054.4584 308.8668 -88307.6770 -52864.3931 308.6961 -12021.1540 12.9136 456590.5437 -13.0763 -12.9693 SMD 1239400 -11.842 -11.3009 1.559 0 0 -595.782 PRESSURE: 1239400 -11454.7 481.682 219.629 481.682 -11183.7 450.621 214.09 451.71 -12965 GPRESSURE: 1239400 979.176 212.724 140.481 220.505 946.454 448.421 92.945 260.651 -1017.52 PRESSAVG: 1239400 815.358 -56.6187 104.557 -56.6187 438.343 -39.2459 98.0618 -47.4554 -1303.55 GPRESSAVG: 1239400 803.526 -56.4446 104.99 -50.1211 446.203 -28.6885 95.9116 -41.1419 -1297.39 ENERGY: 1239400 6411.0734 12121.5232 5037.3201 228.3381 -113746.5217 1425.9396 1.2758 0.0000 35415.4291 -53105.6226 310.2880 -88521.0517 -52927.3307 309.6117 -11867.7846 302.7023 456222.7151 -16.6175 -15.8856 SMD 1239500 -12.1434 -10.9888 1.25669 0 0 -574.848 PRESSURE: 1239500 -12019.4 111.137 82.5572 111.137 -11985.8 460.935 75.565 469.052 -13641.7 GPRESSURE: 1239500 393.913 78.6132 10.3117 117.54 137.866 289.07 -68.1088 149.646 -1441.01 PRESSAVG: 1239500 758.392 12.3042 69.6069 12.3042 500.933 145.038 63.5838 152.715 -1215.57 GPRESSAVG: 1239500 760.134 13.0731 70.1083 7.52707 498.997 153.572 68.6907 144.187 -1216.15 ENERGY: 1239500 6458.9354 12185.4579 5020.3737 248.5111 -113418.5249 1346.5883 1.6737 0.0000 34989.4524 -53167.5324 306.5558 -88156.9848 -52980.8076 309.3413 -12548.9486 -303.0780 457300.7836 14.5861 14.3274 SMD 1239600 -12.3496 -11.0669 1.44912 0 0 -588.287 PRESSURE: 1239600 -11791.4 -87.6089 435.169 -87.6089 -11527.5 297.861 435.718 303.151 -13756.1 GPRESSURE: 1239600 379.391 -13.7111 322.675 40.1793 752.091 239.528 231.472 -182.274 -1441.47 PRESSAVG: 1239600 740.754 -32.9678 101.262 -32.9678 533.977 65.7678 96.291 72.3257 -1320.1 GPRESSAVG: 1239600 746.308 -35.5412 101.592 -33.7516 530.981 53.6093 85.2467 80.3381 -1320.64 ENERGY: 1239600 6424.2621 12109.1287 5025.0002 232.3085 -113680.6098 1373.7150 0.7662 0.0000 35237.5629 -53277.8662 308.7296 -88515.4291 -53089.9022 308.0498 -12358.3364 -103.3295 456477.3477 -15.1216 -14.4515 SMD 1239700 -12.2264 -11.2735 1.27014 0 0 -575.921 PRESSURE: 1239700 -11682.7 307.441 122.981 307.441 -12014 43.5503 129.768 49.816 -13764.7 GPRESSURE: 1239700 570.853 318.151 -148.656 119.085 413.072 -166.744 -77.7371 44.4265 -1366.13 PRESSAVG: 1239700 697.32 53.4996 89.844 53.4996 563.861 49.536 93.4907 57.2925 -1207.83 GPRESSAVG: 1239700 699.322 48.1298 91.632 50.2158 561.48 46.6883 101.26 58.8684 -1209.86 ENERGY: 1239700 6366.5527 12192.0665 5029.4041 243.1731 -113526.0768 1272.5964 0.4272 0.0000 35211.4287 -53210.4280 308.5006 -88421.8567 -53026.8070 308.3445 -12487.1257 -127.4001 456228.9325 17.7826 16.9817 SMD 1239800 -12.0762 -11.5448 1.18199 0 0 -569.866 PRESSURE: 1239800 -11450.7 104.657 256.541 104.657 -12266.3 24.1697 248.916 26.8284 -13082.3 GPRESSURE: 1239800 849.652 68.0755 221.538 -165.261 249.403 23.8691 230.202 19.1769 -993.29 PRESSAVG: 1239800 697.071 -34.6219 20.3135 -34.6219 454 110.121 21.9357 113.765 -1162.79 GPRESSAVG: 1239800 699.498 -24.5413 11.382 -38.5078 458.537 121.723 19.2552 112.19 -1158.4 ENERGY: 1239800 6345.8793 12241.4094 5071.2022 247.6051 -113640.2323 1374.3854 0.5900 0.0000 35118.7219 -53240.4390 307.6884 -88359.1609 -53058.7136 308.9168 -12266.4240 35.2547 454670.0481 -3.9057 -0.1227 SMD 1239900 -12.0683 -11.3958 1.27312 0 0 -576.267 PRESSURE: 1239900 -11586.5 43.6539 39.2764 43.6539 -12125.8 411.851 39.7487 422.817 -13758.7 GPRESSURE: 1239900 549.064 169.738 118.25 13.8804 358.764 251.807 12.7526 292.869 -1505.35 PRESSAVG: 1239900 711.842 74.6663 38.9687 74.6663 406.683 13.1235 32.2243 19.2919 -1062.18 GPRESSAVG: 1239900 709.466 75.6564 39.0324 88.1386 405.227 9.82598 22.6349 10.3376 -1065.89 ENERGY: 1239900 6344.6519 12171.6937 5066.3025 237.8544 -113173.1580 1091.0607 0.5118 0.0000 35041.3821 -53219.7009 307.0108 -88261.0830 -53033.5927 307.8583 -12490.3131 -199.1746 455942.8378 18.7816 16.2690 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1240000 -12.0701 -11.3348 1.00026 0 0 -557.379 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1240000 -11374.9 -171.416 -231.247 -171.416 -12259.1 145.713 -233.553 148.086 -13106.2 GPRESSURE: 1240000 821.453 -110.828 -194.025 -56.4227 -8.66768 282.764 -307.659 220.809 -711.706 PRESSAVG: 1240000 821.856 -87.8925 35.9115 -87.8925 431.374 -24.9408 35.1261 -18.5925 -1205.13 GPRESSAVG: 1240000 820.391 -79.7637 37.795 -91.1257 435.94 -33.5435 46.7332 -9.33862 -1203.44 TIMING: 1240000 CPU: 28834.9, 0.0233212/step Wall: 28834.9, 0.0233212/step, 30.8358 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240000 6364.5938 12170.1824 5056.0302 244.6497 -113541.8122 1147.5384 0.3957 0.0000 35368.6703 -53189.7518 309.8783 -88558.4220 -53003.4900 308.8663 -12246.7162 33.6931 455293.1762 16.0319 17.6304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1240000 WRITING COORDINATES TO DCD FILE AT STEP 1240000 WRITING COORDINATES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART VELOCITIES SMD 1240100 -11.9112 -11.2766 1.17823 0 0 -569.813 PRESSURE: 1240100 -11308.2 -153.385 -260.557 -153.385 -11429.9 -230.321 -262.637 -241.241 -13433.3 GPRESSURE: 1240100 732.941 -21.6098 -183.562 149.728 319.667 -76.7061 -219.883 -119.532 -1193.08 PRESSAVG: 1240100 741.839 26.87 -35.4028 26.87 384.127 -10.3589 -36.2059 -15.2247 -1151.19 GPRESSAVG: 1240100 740.875 7.42489 -36.9991 22.1799 372.589 -2.5723 -38.0176 -18.6871 -1146.85 ENERGY: 1240100 6322.6993 12179.0447 5041.3171 247.7661 -113526.9489 1256.0449 1.5493 0.0000 35377.7042 -53100.8232 309.9574 -88478.5274 -52911.8194 309.5971 -12057.1360 -46.8251 455030.3364 -8.4084 -11.1296 SMD 1240200 -12.0298 -11.0512 1.21489 0 0 -572.43 PRESSURE: 1240200 -11142.7 33.5569 -274.256 33.5569 -11671.8 155.166 -275.257 151.138 -12991.4 GPRESSURE: 1240200 1069.67 249.354 -149.428 98.6126 754.717 235.908 17.554 11.2529 -825.864 PRESSAVG: 1240200 774.702 18.4695 -36.2679 18.4695 482.643 -16.0907 -33.8085 -24.0897 -1269.92 GPRESSAVG: 1240200 769.891 30.3224 -24.6678 6.3181 492.02 -23.5541 -34.5523 -29.4525 -1267.95 ENERGY: 1240200 6347.8521 12141.6661 5041.8159 275.2023 -113668.2320 1366.6108 2.1179 0.0000 35416.9065 -53076.0603 310.3009 -88492.9669 -52891.3894 309.4896 -11935.3068 332.8397 454730.2838 -4.1932 -2.0123 LDB: ============= START OF LOAD BALANCING ============== 28883.9 LDB: ============== END OF LOAD BALANCING =============== 28883.9 SMD 1240300 -12.1525 -11.2358 1.46894 0 0 -590.151 PRESSURE: 1240300 -11279.7 66.7588 -223.459 66.7588 -11784.9 -28.9797 -229.892 -38.823 -12795 GPRESSURE: 1240300 760.648 39.6008 -46.5433 87.3907 399.723 -35.5935 -89.9354 -158.783 -849.432 PRESSAVG: 1240300 743.823 49.7494 -87.9415 49.7494 452.667 58.1935 -93.4046 50.7741 -1192.99 GPRESSAVG: 1240300 743.773 41.3783 -88.6344 57.6611 453.34 73.232 -93.3726 51.0535 -1198.45 ENERGY: 1240300 6390.0165 12069.8596 5065.4095 257.2024 -113305.5436 1103.4264 2.8214 0.0000 35295.9169 -53120.8909 309.2409 -88416.8079 -52933.5783 309.1183 -11953.2432 103.6465 455817.1285 1.1663 -0.4467 LDB: ============= START OF LOAD BALANCING ============== 28886.3 LDB: TIME 28886.3 LOAD: AVG 1.53622 MAX 1.58587 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25373 LDB: TIME 28886.3 LOAD: AVG 1.53622 MAX 1.58587 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25373 LDB: ============== END OF LOAD BALANCING =============== 28886.3 SMD 1240400 -11.9072 -11.5711 1.36241 0 0 -582.818 PRESSURE: 1240400 -11398 -210.843 -205.657 -210.843 -11412.3 -126.987 -218.49 -137.27 -13077.2 GPRESSURE: 1240400 541.358 -97.8573 23.2683 -85.4762 344.278 47.8031 -186.339 -117.098 -1179.81 PRESSAVG: 1240400 780.162 52.3041 -21.0305 52.3041 347.643 54.6618 -30.2832 46.3745 -1077.89 GPRESSAVG: 1240400 783.42 45.9795 -27.3129 56.1918 348.473 47.3498 -25.8987 60.4024 -1082.05 ENERGY: 1240400 6424.5207 12147.1948 5035.7227 264.5834 -113342.3696 1056.8204 1.9372 0.0000 35233.4845 -53178.1059 308.6939 -88411.5904 -52991.0736 308.4739 -11962.4798 -98.0591 455804.6359 16.6389 16.6158 SMD 1240500 -12.0037 -11.4353 1.21491 0 0 -572.64 PRESSURE: 1240500 -11415.8 -63.6027 177.083 -63.6027 -11837.1 -361.432 174.585 -364.95 -13322 GPRESSURE: 1240500 721.746 84.4229 180.963 125.781 425.435 -349.971 204.795 -269.906 -1091.29 PRESSAVG: 1240500 779.579 48.6505 -26.2046 48.6505 427.921 75.775 -35.9226 71.7017 -1202.53 GPRESSAVG: 1240500 784.729 54.0266 -35.4863 53.6016 423.593 75.0429 -37.2339 78.8316 -1199.1 ENERGY: 1240500 6449.8917 12109.0552 5028.5001 262.3038 -113103.3241 1024.4799 0.9190 0.0000 35093.8287 -53134.3458 307.4703 -88228.1745 -52949.5008 308.9104 -12191.6449 18.6307 456304.2092 1.6554 3.0729 SMD 1240600 -12.0248 -11.5282 1.37005 0 0 -583.488 PRESSURE: 1240600 -11437.6 -83.2178 331.94 -83.2178 -12171.4 23.9342 341.542 27.0625 -13110 GPRESSURE: 1240600 620.369 45.5478 355.463 -102.194 102.24 -1.67794 327.06 -230.961 -1078.68 PRESSAVG: 1240600 676.437 -23.8597 -55.4452 -23.8597 484.924 -29.2086 -51.0989 -31.6994 -1115.62 GPRESSAVG: 1240600 673.556 -26.0556 -49.1047 -34.012 490.353 -29.5772 -61.0725 -39.8001 -1113.79 ENERGY: 1240600 6413.1283 12253.4966 5117.6514 235.6338 -113311.3184 1144.4059 0.1390 0.0000 35081.1866 -53065.6767 307.3595 -88146.8633 -52884.4111 308.5272 -12239.6455 -118.6907 455683.4775 15.2466 16.7053 SMD 1240700 -11.9196 -11.4506 1.3083 0 0 -579.267 PRESSURE: 1240700 -11773.4 -118.967 105.624 -118.967 -12370.2 -412.247 95.3505 -409.523 -13736.9 GPRESSURE: 1240700 388.414 56.7738 188.131 -15.8415 33.6615 -307.042 256.709 -227.951 -1583.34 PRESSAVG: 1240700 804.356 -7.10814 20.2564 -7.10814 357.135 -28.241 21.2212 -24.3892 -1120.8 GPRESSAVG: 1240700 803.495 -0.312706 33.3247 -4.01261 349.001 -26.3523 23.0224 -21.9192 -1121.43 ENERGY: 1240700 6438.1629 12158.7814 5088.0246 269.1336 -113284.9095 999.2019 0.7866 0.0000 35204.8383 -53125.9801 308.4429 -88330.8184 -52947.7769 309.3107 -12626.8406 -387.0898 456190.5190 13.5640 10.3550 SMD 1240800 -11.9958 -11.376 1.40513 0 0 -586.064 PRESSURE: 1240800 -11340 -236.953 -119.983 -236.953 -12267.3 -50.5835 -138.413 -41.9363 -12953.1 GPRESSURE: 1240800 933.148 -71.1869 -51.9921 -160.02 306.819 -10.0359 -164.587 -123.329 -598.366 PRESSAVG: 1240800 656.656 -109.895 7.61556 -109.895 509.884 -53.2084 -7.0681 -47.2516 -1118.63 GPRESSAVG: 1240800 662.986 -124.419 4.46791 -98.0226 505.816 -64.0002 2.25416 -47.7012 -1115.9 ENERGY: 1240800 6462.7141 12173.7588 5143.4193 242.9058 -113701.6265 1301.7776 1.4298 0.0000 35107.2557 -53268.3655 307.5879 -88375.6212 -53088.1950 309.4681 -12186.7937 213.8670 453703.4466 15.9700 17.6338 SMD 1240900 -11.9994 -11.4925 1.4802 0 0 -591.349 PRESSURE: 1240900 -11675.2 12.6866 164.632 12.6866 -12081.1 264.47 166.28 276.19 -13521.7 GPRESSURE: 1240900 305.495 69.128 32.2742 75.8318 111.698 339.501 238.402 131.58 -1476.96 PRESSAVG: 1240900 732.944 -49.7333 57.5022 -49.7333 474.447 14.9629 51.2213 26.9638 -1308.78 GPRESSAVG: 1240900 740.659 -35.2582 50.4338 -64.6228 472.557 26.8432 51.9099 16.5171 -1317.64 ENERGY: 1240900 6393.4859 12350.6383 5073.1353 247.3861 -113554.1138 1251.5165 0.7205 0.0000 35013.5196 -53223.7117 306.7667 -88237.2312 -53039.5396 308.7722 -12426.0000 -353.2553 455305.8444 -33.7953 -34.8066 SMD 1241000 -12.2482 -11.4138 1.48051 0 0 -591.441 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1241000 -11065 -52.1904 295.024 -52.1904 -11086.2 257.851 296.942 258.443 -13144.9 GPRESSURE: 1241000 1064.48 27.9515 144.091 -96.9911 775.822 142.866 356.424 37.8506 -1003.41 PRESSAVG: 1241000 679.677 51.2204 76.656 51.2204 572.126 53.4823 78.0264 60.5725 -1198.93 GPRESSAVG: 1241000 664.926 50.9889 61.7945 65.5741 575.145 52.6225 91.1744 66.0921 -1196.2 TIMING: 1241000 CPU: 28858.2, 0.0233358/step Wall: 28858.2, 0.0233358/step, 30.8486 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1241000 6193.1007 12177.3321 5019.8933 240.2399 -113359.5244 1096.6865 0.2364 0.0000 35371.4295 -53260.6060 309.9025 -88632.0355 -53068.2984 309.0131 -11765.3718 278.9631 455978.6372 17.6238 14.6241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1241000 WRITING COORDINATES TO DCD FILE AT STEP 1241000 WRITING COORDINATES TO RESTART FILE AT STEP 1241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1241000 FINISHED WRITING RESTART VELOCITIES SMD 1241100 -12.1125 -11.6906 1.53507 0 0 -595.301 PRESSURE: 1241100 -11343.9 262.391 -71.788 262.391 -12043.7 299.91 -77.6828 298.931 -13961.2 GPRESSURE: 1241100 789.952 74.3803 -42.2262 69.8833 257.266 212.19 -93.6567 160.278 -1681.92 PRESSAVG: 1241100 783.395 103.197 35.4074 103.197 455.834 62.9047 34.0655 60.2154 -1298.34 GPRESSAVG: 1241100 792.94 104.216 54.5668 93.9014 455.214 55.0076 16.2118 58.8825 -1294.65 ENERGY: 1241100 6463.2568 12108.9441 5066.8060 240.0251 -113633.6605 1231.5685 0.7670 0.0000 35202.2400 -53320.0532 308.4201 -88522.2931 -53129.5186 308.3190 -12449.6130 -211.5670 454999.4400 -19.7049 -15.4978 SMD 1241200 -11.6813 -11.4609 1.7907 0 0 -613.131 PRESSURE: 1241200 -11480.9 53.6331 -48.0719 53.6331 -11479.4 55.8433 -56.1614 49.3905 -13768.9 GPRESSURE: 1241200 753.45 151.606 -3.00992 212.034 635.517 22.9859 -67.6482 -119.751 -1304.73 PRESSAVG: 1241200 751.195 117.672 -39.5238 117.672 569.656 -19.5899 -46.2347 -23.9067 -1353.34 GPRESSAVG: 1241200 741.969 112.233 -46.0654 114.805 572.299 -15.2042 -40.1067 -23.6555 -1348.24 ENERGY: 1241200 6465.7660 12212.2958 5009.7375 229.7661 -113659.8468 1212.1148 0.9698 0.0000 35175.6876 -53353.5091 308.1875 -88529.1967 -53174.5351 308.4586 -12243.0665 28.0784 454547.0013 -10.8282 -11.3258 SMD 1241300 -11.9965 -11.7027 1.62849 0 0 -601.931 PRESSURE: 1241300 -11643.8 -343.699 45.0431 -343.699 -11615.5 -76.1277 31.7867 -81.6701 -13568.9 GPRESSURE: 1241300 669.677 -204.68 178.086 -206.069 604.603 -138.849 190.519 -68.7739 -1272.85 PRESSAVG: 1241300 723.774 9.09652 75.643 9.09652 608.354 -11.5301 63.6136 -13.7261 -1287.21 GPRESSAVG: 1241300 734.801 6.42351 85.8897 12.9565 610.651 6.38679 60.5506 -12.2249 -1295.7 ENERGY: 1241300 6347.1729 12274.5255 5030.7886 255.6056 -113549.5871 1129.4916 1.1708 0.0000 35118.0773 -53392.7548 307.6828 -88510.8321 -53209.6350 309.0784 -12276.0591 0.4752 454515.5700 14.9712 16.5824 SMD 1241400 -11.9407 -11.6854 1.37986 0 0 -584.726 PRESSURE: 1241400 -11955.3 306.44 -0.643523 306.44 -11298.1 -170.241 -10.2472 -178.546 -13563.4 GPRESSURE: 1241400 513.955 222.959 150.47 83.9618 920.719 -179.036 125.477 -163.655 -1263.85 PRESSAVG: 1241400 685.346 46.3994 22.0918 46.3994 562.514 48.2774 12.6074 39.4264 -1271.46 GPRESSAVG: 1241400 676.638 44.1469 7.91663 55.8191 566.201 40.267 22.7561 38.1999 -1264.18 ENERGY: 1241400 6249.4043 12110.0755 5049.1527 249.2458 -113349.4794 1213.7538 1.1041 0.0000 35136.2516 -53340.4916 307.8420 -88476.7432 -53149.3610 308.3323 -12272.2604 56.9404 455968.9211 -7.8675 -7.1133 SMD 1241500 -12.2517 -11.2564 1.56531 0 0 -597.68 PRESSURE: 1241500 -11662.8 -93.9729 388.083 -93.9729 -11908.2 -146.778 378.496 -147.843 -13331.9 GPRESSURE: 1241500 559.836 -403.752 357.898 -203.389 342.359 -222.433 291.636 -6.25901 -1267.23 PRESSAVG: 1241500 723.918 70.668 50.3761 70.668 519.344 21.3875 40.8809 18.7353 -1205.4 GPRESSAVG: 1241500 719.318 68.9364 56.2822 65.8786 517.057 16.5252 37.537 17.342 -1210.18 ENERGY: 1241500 6336.5023 12186.1685 5064.1763 259.4665 -113584.0902 1359.0559 0.9440 0.0000 35165.9854 -53211.7913 308.1025 -88377.7767 -53030.1256 308.2687 -12300.9501 -121.6787 456233.0299 12.6219 8.7324 SMD 1241600 -12.0152 -11.2052 1.47036 0 0 -591.152 PRESSURE: 1241600 -10510.6 -169.634 -26.7133 -169.634 -11687 -178.423 -42.8306 -182.308 -13265 GPRESSURE: 1241600 1402 31.852 66.4864 67.6666 626.572 -195.378 32.5037 -162.945 -999.931 PRESSAVG: 1241600 802.999 5.08335 17.818 5.08335 401.565 -24.1879 4.34901 -26.6298 -1197.78 GPRESSAVG: 1241600 811.91 9.31812 12.6986 14.4243 400.479 -38.1126 -6.59555 -15.3552 -1203.27 ENERGY: 1241600 6293.2473 12198.6266 5052.1446 274.3293 -113552.7960 1351.5674 0.9232 0.0000 35219.9288 -53162.0289 308.5751 -88381.9577 -52978.1395 309.1664 -11820.8702 342.8815 456285.0134 2.2603 3.0387 SMD 1241700 -11.7535 -11.403 1.25868 0 0 -576.515 PRESSURE: 1241700 -11722.3 135.756 -147.704 135.756 -12000.1 -54.6831 -157.701 -61.4548 -13919.3 GPRESSURE: 1241700 280.078 89.7112 81.7912 161.399 328.748 -38.6301 10.306 -109.247 -1794.24 PRESSAVG: 1241700 771.412 4.84121 0.331815 4.84121 334.853 -31.4013 -9.58298 -37.2143 -1233.62 GPRESSAVG: 1241700 767.942 7.05165 8.68561 -3.55579 335.861 -15.0283 2.13401 -34.226 -1220.85 ENERGY: 1241700 6236.7466 12122.6868 5069.8195 247.0602 -113395.3823 1255.0771 0.8831 0.0000 35276.1515 -53186.9575 309.0677 -88463.1090 -52997.1462 308.5999 -12547.2531 -395.1364 456400.5821 -42.4516 -39.0154 SMD 1241800 -12.1246 -11.4237 1.44267 0 0 -589.367 PRESSURE: 1241800 -11329.3 -39.9758 -127.218 -39.9758 -11981.4 -91.5355 -126.355 -94.3182 -13309.7 GPRESSURE: 1241800 801.988 -40.0956 37.2097 -103.184 413.847 -21.3698 -24.6109 -102.772 -1258.04 PRESSAVG: 1241800 667.477 32.626 0.141578 32.626 377.653 -87.8194 -1.68471 -90.2534 -986.601 GPRESSAVG: 1241800 665.456 39.4719 -1.5219 34.4491 383.728 -87.8949 0.309226 -95.6238 -1002.56 ENERGY: 1241800 6347.7321 12314.5352 5065.7175 244.2190 -113362.0657 1125.4892 0.2882 0.0000 35043.3130 -53220.7715 307.0277 -88264.0845 -53037.5761 308.8326 -12206.7755 -14.0697 456584.2642 19.5097 15.5396 SMD 1241900 -11.9353 -11.6284 0.900375 0 0 -551.759 PRESSURE: 1241900 -11571.6 363.304 -326.354 363.304 -11850 -570.341 -337.826 -572.874 -13183.7 GPRESSURE: 1241900 913.609 183.682 -206.577 263.941 775.688 -521.471 -160.463 -431.808 -1068.48 PRESSAVG: 1241900 655.442 36.3785 25.6661 36.3785 513.288 11.0388 18.1121 9.3707 -1203.9 GPRESSAVG: 1241900 659.163 28.1796 18.3281 37.7453 503.298 1.92795 8.45019 -0.552499 -1200.71 ENERGY: 1241900 6353.6338 12233.3124 5054.6152 264.9984 -113690.8006 1269.2075 1.1071 0.0000 35320.9282 -53192.9981 309.4600 -88513.9263 -53005.4567 308.5063 -12201.7516 206.9396 454800.8768 -11.7226 -12.7499 SMD 1242000 -11.887 -11.4729 1.21036 0 0 -573.365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1242000 -11405.8 74.7616 -194.734 74.7616 -12047 -92.1259 -203.905 -86.0052 -13209.7 GPRESSURE: 1242000 760.702 -4.55346 12.2111 90.3132 320.943 102.529 -85.8255 -83.0852 -1235.62 PRESSAVG: 1242000 655.355 42.1971 -84.0317 42.1971 431.879 -137.181 -96.1341 -134.733 -1058.84 GPRESSAVG: 1242000 654.547 47.3958 -75.5916 30.8178 438.376 -125.234 -88.9613 -124.899 -1055.68 TIMING: 1242000 CPU: 28881.5, 0.0233237/step Wall: 28881.5, 0.0233237/step, 30.8262 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1242000 6429.7214 12179.1047 5027.0928 251.3998 -113447.6958 1232.9339 1.1746 0.0000 35216.7890 -53109.4797 308.5476 -88326.2687 -52925.2940 308.9648 -12220.8277 -51.3250 454410.4254 9.4634 12.4156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1242000 WRITING COORDINATES TO DCD FILE AT STEP 1242000 WRITING COORDINATES TO RESTART FILE AT STEP 1242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1242000 FINISHED WRITING RESTART VELOCITIES SMD 1242100 -12.1085 -11.3316 1.26461 0 0 -577.205 PRESSURE: 1242100 -11305.8 -126.306 -10.8022 -126.306 -11981.2 -243.553 -21.711 -231.022 -12632.6 GPRESSURE: 1242100 1030.03 -11.208 -105.841 -178.987 324.332 -217.865 17.6584 -209.789 -633.005 PRESSAVG: 1242100 728.417 68.2204 -82.5827 68.2204 368.756 15.4559 -94.8973 23.0963 -1014.8 GPRESSAVG: 1242100 729.953 66.5379 -90.1254 83.3773 357.569 9.65457 -90.115 28.0021 -1012.35 ENERGY: 1242100 6330.0005 12095.3741 5048.6096 238.4065 -113633.7655 1305.2982 1.5032 0.0000 35437.9753 -53176.5981 310.4855 -88614.5734 -52990.8798 309.0569 -11973.1898 240.4514 453656.4476 27.4561 25.0576 SMD 1242200 -11.985 -11.585 1.21073 0 0 -573.53 PRESSURE: 1242200 -11214.7 61.2844 69.4788 61.2844 -11949.7 -30.8407 63.5763 -27.9875 -12811.5 GPRESSURE: 1242200 871.562 -127.085 84.4974 103.256 321.734 -5.96812 -15.6639 -167.355 -615.555 PRESSAVG: 1242200 739.202 34.8218 -21.4408 34.8218 365.397 -126.294 -28.5769 -116.89 -1103.51 GPRESSAVG: 1242200 726.438 38.3287 -11.9212 31.4326 380.856 -131.751 -30.9973 -119.311 -1108.49 ENERGY: 1242200 6340.1993 12180.1468 5039.5772 254.5383 -113607.7941 1347.7801 0.9631 0.0000 35295.2629 -53149.3264 309.2351 -88444.5893 -52967.5037 309.6445 -11991.9715 192.5801 455188.6800 0.3646 -0.3987 SMD 1242300 -12.2745 -11.5687 1.50781 0 0 -594.241 PRESSURE: 1242300 -11588.1 -57.5236 -114.859 -57.5236 -11441.2 11.1547 -123.214 10.9559 -13309.4 GPRESSURE: 1242300 647.199 48.3432 15.3774 -152.117 481.598 68.9935 195.757 -76.5142 -1209.63 PRESSAVG: 1242300 694.917 85.093 30.9057 85.093 419.713 -44.2845 25.6252 -42.4041 -1146.39 GPRESSAVG: 1242300 707.839 80.0789 26.5985 73.0498 408.495 -34.5327 16.1688 -51.7319 -1138.91 ENERGY: 1242300 6253.9078 12109.4511 5078.8413 239.9567 -113633.7882 1335.0206 1.0541 0.0000 35438.2730 -53177.2837 310.4881 -88615.5567 -52987.3373 309.3163 -12112.8987 -26.9447 454939.4274 -10.5868 -7.5256 SMD 1242400 -12.0949 -11.823 1.742 0 0 -610.581 PRESSURE: 1242400 -10934.7 -274.999 85.0613 -274.999 -11636.4 -259.387 77.9038 -258.506 -13327.5 GPRESSURE: 1242400 1258.7 -81.6016 148.035 -153.405 447.818 -172.932 291.099 -284.017 -1193.4 PRESSAVG: 1242400 729.94 31.6796 47.7022 31.6796 366.911 -69.1238 39.6087 -72.0033 -1181.91 GPRESSAVG: 1242400 722.962 28.1093 48.7057 43.3571 377.315 -64.1405 35.05 -67.1765 -1180.7 ENERGY: 1242400 6355.7331 12234.5645 5025.6161 250.2085 -113401.3476 1315.2081 1.2778 0.0000 35072.8439 -53145.8956 307.2864 -88218.7395 -52969.9949 308.7990 -11966.2322 171.0404 455398.2139 -28.3532 -26.8084 SMD 1242500 -12.056 -11.6198 1.82282 0 0 -616.266 PRESSURE: 1242500 -11691.4 19.5731 123.717 19.5731 -12152.1 -400.585 126.772 -396.049 -13219.8 GPRESSURE: 1242500 804.062 146.468 116.122 59.77 375.254 -178.561 -41.2983 -240.793 -1052.73 PRESSAVG: 1242500 782.106 88.9463 -4.16687 88.9463 375.933 -30.515 -4.79032 -29.6396 -1128.73 GPRESSAVG: 1242500 786.353 91.6648 -1.86663 80.139 373.484 -47.1683 -6.02919 -33.5364 -1132.39 ENERGY: 1242500 6375.5774 12205.1139 5046.5160 237.4322 -113297.3631 1239.5229 1.8141 0.0000 34991.4664 -53199.9202 306.5735 -88191.3866 -53020.3045 308.6261 -12354.4126 42.1952 454891.6158 9.7682 9.1474 SMD 1242600 -12.1691 -11.5989 1.38398 0 0 -585.846 PRESSURE: 1242600 -11855 273.13 167.304 273.13 -12525.9 137.362 163.449 134.686 -13518.7 GPRESSURE: 1242600 506.334 207.59 106.657 84.2422 -121.572 147.104 -7.06197 12.4571 -1475.08 PRESSAVG: 1242600 706.595 99.1515 73.4687 99.1515 471.156 -53.0732 74.2658 -53.5167 -1142.64 GPRESSAVG: 1242600 707.186 95.4771 73.4808 111.682 469.304 -44.7287 70.7091 -52.2347 -1146.86 ENERGY: 1242600 6292.4875 12344.7700 5064.2083 239.3410 -113233.4859 1087.1484 1.5449 0.0000 35093.6042 -53110.3815 307.4683 -88203.9857 -52922.0717 309.0989 -12633.2155 -363.4380 456093.9928 11.7038 9.8770 SMD 1242700 -11.617 -11.4758 1.42535 0 0 -588.79 PRESSURE: 1242700 -12039.1 -2.08526 257.321 -2.08526 -12475.8 256.654 256.478 243.466 -13375.4 GPRESSURE: 1242700 503.065 -74.5793 221.045 -41.506 16.6551 128.771 101.76 -24.1787 -1329.01 PRESSAVG: 1242700 650.574 14.9247 109.525 14.9247 418.784 -37.047 104.569 -40.4597 -1163.91 GPRESSAVG: 1242700 649.987 19.7769 97.5741 4.45237 408.171 -35.573 120.764 -44.6815 -1159.78 ENERGY: 1242700 6437.6612 12108.2768 5024.2553 236.8128 -113402.3128 1080.9496 1.3065 0.0000 35458.7308 -53054.3198 310.6673 -88513.0506 -52874.2067 309.1038 -12630.0759 -269.7646 455033.2549 -31.5188 -33.8729 SMD 1242800 -12.1076 -11.4829 1.20355 0 0 -573.449 PRESSURE: 1242800 -11027.9 240.894 -166.273 240.894 -11932.9 153.93 -158.328 146.838 -13073.8 GPRESSURE: 1242800 1079.7 -3.09881 18.042 84.9672 210.003 109.481 -72.7219 -15.9376 -1009.35 PRESSAVG: 1242800 687.242 4.34901 137.856 4.34901 475.282 -44.8911 140.181 -56.9464 -1119.76 GPRESSAVG: 1242800 675.992 2.93628 140.706 8.29255 477.463 -49.5992 149.193 -58.7655 -1117.12 ENERGY: 1242800 6306.4208 12386.8901 4992.9290 260.1174 -113227.6188 1066.3233 1.6554 0.0000 35173.7788 -53039.5041 308.1708 -88213.2829 -52854.6743 309.4285 -12011.5299 93.4507 455726.4382 14.2557 12.1109 SMD 1242900 -12.2346 -11.6567 1.58108 0 0 -599.748 PRESSURE: 1242900 -11642.2 352.074 221.384 352.074 -11332.1 72.3838 233.182 66.5417 -13391.2 GPRESSURE: 1242900 541.312 155.095 -22.0339 94.4783 732.791 35.6828 64.2492 274.851 -1154.5 PRESSAVG: 1242900 494.486 69.7015 91.24 69.7015 622.388 -56.5674 102.013 -65.2821 -1086.21 GPRESSAVG: 1242900 502.988 66.3394 100.254 60.0079 623.462 -56.6312 79.1645 -54.4469 -1086.9 ENERGY: 1242900 6443.3638 12272.3638 5055.9250 249.5240 -113468.4029 1197.4617 1.9899 0.0000 35108.6380 -53139.1367 307.6001 -88247.7747 -52953.8952 309.0129 -12121.8511 39.8671 455560.0760 10.2222 13.1843 SMD 1243000 -11.7004 -11.5563 1.35116 0 0 -583.843 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1243000 -11065.3 85.798 -32.6852 85.798 -11856.1 -224.889 -23.0969 -224.7 -13230.5 GPRESSURE: 1243000 664.893 -93.9955 15.1624 -87.204 461.689 -361.86 -129.639 -279.055 -1095.81 PRESSAVG: 1243000 691.432 99.5779 89.0347 99.5779 403.921 -112.213 97.8326 -112.715 -1118.35 GPRESSAVG: 1243000 688.173 110.553 85.5202 104.754 403.028 -109.423 105.507 -109.256 -1121.47 TIMING: 1243000 CPU: 28904.9, 0.0233966/step Wall: 28904.9, 0.0233966/step, 30.916 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1243000 6355.1644 12306.5985 5072.3189 251.0512 -113338.5617 1087.8380 1.5001 0.0000 35144.9904 -53119.1002 307.9185 -88264.0906 -52932.1112 308.1652 -12050.6049 10.2567 454691.2095 -7.6667 -10.0904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1243000 WRITING COORDINATES TO DCD FILE AT STEP 1243000 WRITING COORDINATES TO RESTART FILE AT STEP 1243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1243000 FINISHED WRITING RESTART VELOCITIES SMD 1243100 -11.9147 -11.5644 1.29621 0 0 -580.095 PRESSURE: 1243100 -11030.6 483.805 159.309 483.805 -11910.7 -131.243 161.28 -136.353 -13391.7 GPRESSURE: 1243100 490.289 290.148 244.442 272.521 368.066 -151.13 102.011 -127.711 -1385.92 PRESSAVG: 1243100 655.502 9.13999 111.219 9.13999 525.863 -80.9937 116.986 -81.9482 -1120.57 GPRESSAVG: 1243100 663.568 -2.09475 114.944 15.5305 532.507 -80.5546 117.779 -85.7293 -1120.11 ENERGY: 1243100 6281.1935 12330.6794 5036.7350 264.3561 -113311.8897 1077.1534 0.7548 0.0000 35210.8297 -53110.1878 308.4954 -88321.0174 -52927.5166 308.7501 -12110.9753 -175.8538 454976.3039 20.2656 25.3218 SMD 1243200 -11.7929 -11.5451 1.28465 0 0 -579.361 PRESSURE: 1243200 -11228.6 -116.725 236.001 -116.725 -11494.7 -273.09 236.295 -286.085 -13840.1 GPRESSURE: 1243200 903.606 48.6334 92.4887 3.66853 489.563 -19.2815 -5.21728 -86.2988 -1704.23 PRESSAVG: 1243200 760.057 75.2851 130.649 75.2851 540.736 32.6917 129.858 20.5493 -1310.93 GPRESSAVG: 1243200 759.297 83.6567 128.878 89.6703 542.721 27.8429 133.215 24.989 -1313.88 ENERGY: 1243200 6309.3815 12264.0872 5081.2114 249.9227 -113364.7707 1210.9633 1.6486 0.0000 35032.5457 -53215.0104 306.9334 -88247.5561 -53033.4937 308.4706 -12187.8143 -103.6865 454237.8889 -3.3798 -3.9536 SMD 1243300 -11.6884 -11.2124 1.19694 0 0 -573.337 PRESSURE: 1243300 -10860.5 335.082 -76.5888 335.082 -11315.6 -53.5724 -70.338 -61.0773 -13119.5 GPRESSURE: 1243300 1487.81 163.081 80.9691 391.089 1216.64 -12.9505 -180.271 -58.8765 -742.929 PRESSAVG: 1243300 770.475 69.7808 50.5235 69.7808 551.36 -6.81608 55.1481 -15.2646 -1385.28 GPRESSAVG: 1243300 763.161 66.822 51.4038 61.7464 553.353 -2.66604 45.2502 -22.4545 -1376.19 ENERGY: 1243300 6351.3319 12249.2322 5070.7683 265.9301 -113651.4022 1391.4271 2.0311 0.0000 35122.0796 -53198.6019 307.7178 -88320.6815 -53015.7471 308.1685 -11765.2192 653.8393 453339.3482 -21.1468 -19.8923 SMD 1243400 -12.3617 -11.2345 0.921479 0 0 -554.267 PRESSURE: 1243400 -11634.8 153.819 -445.594 153.819 -11861.4 112.539 -436.16 99.482 -14285 GPRESSURE: 1243400 748.807 163.825 195.884 341.65 492.575 73.3599 -322.26 194.861 -1659.13 PRESSAVG: 1243400 841.002 26.5019 2.17207 26.5019 551.855 -4.1752 11.9226 -12.522 -1367.1 GPRESSAVG: 1243400 846.938 27.6896 13.4038 21.0611 549.435 -5.48035 16.1974 -21.761 -1366.91 ENERGY: 1243400 6451.4058 12368.7056 5083.6639 243.3354 -113384.5018 1082.6451 2.6418 0.0000 34975.1210 -53176.9833 306.4303 -88152.1043 -52991.1899 308.2942 -12593.7300 -139.2484 454766.1682 8.5859 9.8193 SMD 1243500 -12.1772 -11.1149 0.945764 0 0 -556.024 PRESSURE: 1243500 -11325.1 -105.325 122.816 -105.325 -12287.3 -221.945 136.277 -239.084 -13733.5 GPRESSURE: 1243500 940.874 111.118 319.943 -34.0882 278.44 -107.283 354.88 -184.403 -1310.06 PRESSAVG: 1243500 917.627 23.41 53.1256 23.41 375.582 -45.3835 63.0946 -64.1225 -1208.35 GPRESSAVG: 1243500 910.612 18.8083 41.8142 22.2887 373.631 -50.0085 59.5237 -51.9681 -1210.79 ENERGY: 1243500 6335.7075 12130.9747 5022.8264 246.9450 -113147.5796 1139.1341 2.5918 0.0000 35013.1665 -53256.2337 306.7636 -88269.4001 -53071.5775 307.9680 -12448.6433 -30.2474 454785.9633 28.2862 24.4836 SMD 1243600 -12.6262 -11.3064 1.02881 0 0 -561.863 PRESSURE: 1243600 -11392.4 -281.651 -229.659 -281.651 -12167.9 -134.717 -214.991 -143.223 -13426.4 GPRESSURE: 1243600 718.575 -320.764 -123.808 -111.034 386.729 -135.077 -68.9176 -194.255 -1218.82 PRESSAVG: 1243600 862.72 22.3686 35.4656 22.3686 336.926 94.3611 50.4514 82.4459 -1326.52 GPRESSAVG: 1243600 864.784 14.1571 39.057 28.9161 334.405 99.6808 51.1511 79.1035 -1334.02 ENERGY: 1243600 6382.4674 12348.3228 5069.2748 246.5515 -113568.6929 1116.0193 1.4058 0.0000 35178.7030 -53225.9481 308.2139 -88404.6511 -53046.5187 307.7120 -12328.9170 -37.8402 455153.4122 -42.2926 -44.9438 SMD 1243700 -12.3467 -11.5521 1.08224 0 0 -565.645 PRESSURE: 1243700 -11080.6 396.006 148.589 396.006 -11484.8 -63.6444 154.674 -69.7652 -13119.9 GPRESSURE: 1243700 697.055 395.192 -18.6559 358.501 484.756 -340.17 120.671 -130.599 -1035.34 PRESSAVG: 1243700 950.282 116.898 12.03 116.898 427.433 58.6567 21.2422 52.6862 -1333.83 GPRESSAVG: 1243700 947.071 131.389 7.09384 98.9419 430.882 57.3132 28.8915 59.0135 -1332.77 ENERGY: 1243700 6328.0031 12315.7196 5061.2936 232.4521 -113234.1197 1155.2650 1.9879 0.0000 34903.8619 -53235.5365 305.8059 -88139.3984 -53050.9849 308.3373 -11895.1265 48.8229 455725.8998 14.6270 15.0622 SMD 1243800 -12.0219 -11.8062 1.21353 0 0 -574.836 PRESSURE: 1243800 -10824 69.9915 95.4032 69.9915 -11690.5 -8.0623 83.0321 -16.0666 -13140.7 GPRESSURE: 1243800 843.796 -140.496 128.707 -80.4699 356.738 -110.043 249.862 165.86 -1256.7 PRESSAVG: 1243800 821.405 94.6038 89.2014 94.6038 486.234 25.1442 85.2716 16.462 -1257.92 GPRESSAVG: 1243800 825.118 88.7128 88.0432 105.512 485.772 17.9864 69.0079 20.0368 -1258.9 ENERGY: 1243800 6405.6139 12201.1780 5063.2037 235.7677 -113436.7784 1168.7315 1.8920 0.0000 35123.3477 -53237.0439 307.7289 -88360.3915 -53053.6302 308.1360 -11885.0595 -18.7211 455318.5940 16.5722 17.3314 SMD 1243900 -12.1367 -11.8306 1.30215 0 0 -581.063 PRESSURE: 1243900 -10725.3 377.657 -31.3066 377.657 -11143.1 34.0909 -40.8879 23.534 -12650.2 GPRESSURE: 1243900 1311.66 160.077 -65.7609 235.267 1088.79 80.4591 246.365 114.552 -519.391 PRESSAVG: 1243900 876.171 64.2896 140.776 64.2896 474.211 42.1846 133.061 30.2866 -1329.41 GPRESSAVG: 1243900 888.33 60.807 134.696 60.546 474.564 56.4957 141.188 17.8874 -1324.2 ENERGY: 1243900 6329.3992 12226.5490 5030.2513 212.5403 -113807.3575 1445.3456 1.8246 0.0000 35241.6733 -53319.7741 308.7656 -88561.4474 -53134.2955 308.8899 -11506.1833 627.0194 454520.2732 6.9920 12.8987 SMD 1244000 -12.0648 -11.9785 1.26971 0 0 -578.879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1244000 -11648.9 149.406 43.9843 149.406 -12583.3 57.2568 33.8759 51.9655 -13764.3 GPRESSURE: 1244000 522.036 2.10477 -79.8886 54.1413 18.2578 -40.206 45.3068 54.2346 -1694.58 PRESSAVG: 1244000 784.155 53.4216 183.403 53.4216 511.314 65.4704 174.366 58.07 -1314.37 GPRESSAVG: 1244000 779.905 66.7182 178.53 57.9049 513.402 70.4108 179.664 59.9806 -1319.49 TIMING: 1244000 CPU: 28928.3, 0.0233539/step Wall: 28928.3, 0.0233539/step, 30.8531 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1244000 6452.0194 12057.4242 4980.5642 249.3047 -113086.2513 1016.8609 1.0845 0.0000 35013.6582 -53315.3353 306.7679 -88328.9935 -53131.6399 308.5799 -12665.5047 -384.7605 455959.2175 -6.3005 -8.7290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1244000 WRITING COORDINATES TO DCD FILE AT STEP 1244000 WRITING COORDINATES TO RESTART FILE AT STEP 1244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1244000 FINISHED WRITING RESTART VELOCITIES SMD 1244100 -12.0748 -11.5512 1.00424 0 0 -560.504 PRESSURE: 1244100 -11580.8 59.991 270.056 59.991 -11944.9 197.931 264.886 193.493 -13479.6 GPRESSURE: 1244100 490.284 -35.7558 315.603 -28.3298 384.53 202.401 5.61365 240.496 -1229.79 PRESSAVG: 1244100 804.482 7.05452 100.671 7.05452 448.51 90.9182 91.8222 87.1963 -1237.66 GPRESSAVG: 1244100 800.709 2.81337 116.5 8.21127 441.883 86.5256 90.8858 97.1753 -1242.2 ENERGY: 1244100 6412.9429 12212.3236 4993.0196 254.2277 -113436.3245 1212.5252 1.0913 0.0000 35137.8532 -53212.3411 307.8560 -88350.1943 -53029.8099 309.0479 -12335.0954 -118.3258 455761.0832 5.1115 0.1317 SMD 1244200 -12.1622 -11.89 0.932366 0 0 -555.58 PRESSURE: 1244200 -11466.4 -1.73702 304.927 -1.73702 -11679 59.8413 295.424 62.7633 -13612.7 GPRESSURE: 1244200 1031.03 -131.738 67.8349 13.1544 634.413 92.8647 106.476 11.2209 -1268.2 PRESSAVG: 1244200 820.874 43.2656 79.6913 43.2656 475.672 78.2744 70.6718 74.5503 -1234.97 GPRESSAVG: 1244200 822.71 49.3981 86.764 41.2014 477.583 66.481 54.4086 69.022 -1225.02 ENERGY: 1244200 6391.8407 12232.4527 5022.1530 226.9038 -113549.3327 1249.9973 1.7292 0.0000 35216.0778 -53208.1782 308.5414 -88424.2559 -53029.1321 308.8588 -12252.6876 132.4134 454606.4150 20.5268 25.0924 LDB: ============= START OF LOAD BALANCING ============== 28977.3 LDB: ============== END OF LOAD BALANCING =============== 28977.3 SMD 1244300 -12.1734 -11.9724 1.12826 0 0 -569.259 PRESSURE: 1244300 -11292.8 123.461 312.212 123.461 -11036 199.588 301.359 211.452 -12969.3 GPRESSURE: 1244300 1099.01 145.192 57.5336 1.02504 980.264 220.033 317.844 252.808 -900.209 PRESSAVG: 1244300 728.976 53.5514 151.985 53.5514 484.51 49.0694 140.716 56.1635 -1196.17 GPRESSAVG: 1244300 724.187 46.8135 137.872 52.2786 478.602 54.2904 157.144 54.5882 -1194.12 ENERGY: 1244300 6266.2553 12256.7061 5074.3549 255.1131 -113284.3263 1078.7240 3.4943 0.0000 35211.0791 -53138.5996 308.4976 -88349.6787 -52945.0686 308.7992 -11766.0359 393.0232 454578.1540 5.7703 2.8894 LDB: ============= START OF LOAD BALANCING ============== 28979.7 LDB: TIME 28979.7 LOAD: AVG 1.53914 MAX 1.58828 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25769 LDB: TIME 28979.7 LOAD: AVG 1.53914 MAX 1.58828 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25769 LDB: ============== END OF LOAD BALANCING =============== 28979.7 SMD 1244400 -12.0063 -11.9392 1.15261 0 0 -571.021 PRESSURE: 1244400 -11863.1 139.033 101.925 139.033 -11199.3 39.3858 80.8626 47.4961 -13032.7 GPRESSURE: 1244400 801.131 114.143 64.8502 158.217 740.667 323.709 211.181 155.565 -1062.29 PRESSAVG: 1244400 730.541 71.4026 64.0514 71.4026 513.318 132.873 49.7603 143.948 -1292.31 GPRESSAVG: 1244400 737.868 72.6316 74.413 70.8312 508.604 125.518 53.1373 145.22 -1294.66 ENERGY: 1244400 6361.0242 12303.1602 5082.9947 261.9868 -113459.6484 1232.7200 4.3877 0.0000 35184.9962 -53028.3784 308.2691 -88213.3747 -52843.4125 308.4100 -12031.7005 159.8359 454399.0987 -16.1496 -16.0612 SMD 1244500 -12.2838 -11.86 1.02627 0 0 -562.312 PRESSURE: 1244500 -11635.5 110.592 -53.6932 110.592 -12077.1 394.572 -70.6528 394.786 -13699 GPRESSURE: 1244500 370.86 182.212 58.5269 -106.351 7.03384 345.986 56.027 374.993 -1631.68 PRESSAVG: 1244500 701.623 27.3833 163.812 27.3833 519.487 90.5752 143.573 96.0611 -1170.08 GPRESSAVG: 1244500 704.079 25.6817 159.494 22.9365 533.514 98.3373 129.693 95.5484 -1173.46 ENERGY: 1244500 6445.0916 12404.0942 5022.2071 258.7491 -112875.8856 885.7162 2.3870 0.0000 34912.4819 -52945.1585 305.8815 -87857.6405 -52762.1341 309.3704 -12470.5621 -417.9284 456329.2354 17.0117 21.3785 SMD 1244600 -11.7701 -11.3848 0.905227 0 0 -553.972 PRESSURE: 1244600 -11615.9 -354.946 45.2342 -354.946 -11815.8 -76.0229 31.1577 -69.4926 -14127.1 GPRESSURE: 1244600 534.828 -195.218 87.286 -229.097 337.225 -113.876 81.4974 -103.914 -1654.31 PRESSAVG: 1244600 728.48 121.34 93.4331 121.34 450.393 127.475 77.2882 130.722 -1149.2 GPRESSAVG: 1244600 716.914 117.934 86.8815 123.432 455.219 124.896 86.876 127.471 -1149.92 ENERGY: 1244600 6383.7083 12174.4746 5055.9856 248.7412 -113194.1563 997.1153 1.2404 0.0000 35454.1375 -52878.7534 310.6271 -88332.8909 -52689.3665 309.1926 -12519.5682 -260.7512 455865.6728 9.8913 7.4045 SMD 1244700 -11.7212 -11.5329 0.97836 0 0 -559.123 PRESSURE: 1244700 -11254.4 512.842 -9.43954 512.842 -11473.1 -213.689 -22.4105 -205.514 -13292.7 GPRESSURE: 1244700 1167.12 338.668 48.2355 205.136 878.443 -146.021 -65.6593 -24.2546 -1006.57 PRESSAVG: 1244700 821.367 97.692 168.99 97.692 422.283 44.4088 156.421 49.8473 -1306.57 GPRESSAVG: 1244700 816.329 87.1288 181.87 104.383 417.239 47.341 147.576 53.3425 -1302.66 ENERGY: 1244700 6300.4865 12367.8830 5021.0281 246.0455 -113440.8258 1319.4917 1.2295 0.0000 35333.4153 -52851.2462 309.5694 -88184.6615 -52659.5780 309.9772 -12006.7230 346.3318 453836.2801 -20.9738 -23.0307 SMD 1244800 -11.8864 -11.865 0.788088 0 0 -545.972 PRESSURE: 1244800 -11497.2 250.871 -374.564 250.871 -11905.5 134.516 -371.834 139.16 -13706.9 GPRESSURE: 1244800 847.496 146.67 -97.6975 -95.7355 204.182 356.543 -193.401 312.066 -1397.15 PRESSAVG: 1244800 665.502 1.75314 0.305898 1.75314 609.529 9.38191 -5.36417 16.3849 -1292.56 GPRESSAVG: 1244800 673.954 19.0814 -6.0657 -8.26154 600.628 8.8659 10.3243 17.2213 -1290.51 ENERGY: 1244800 6446.2364 12189.5666 5091.8686 243.5295 -113251.5558 1100.3783 0.9271 0.0000 35456.8080 -52722.2413 310.6505 -88179.0493 -52543.8363 310.9029 -12369.8699 -115.1588 455436.4774 -5.8415 -5.3081 SMD 1244900 -12.0533 -11.9887 1.47189 0 0 -593.551 PRESSURE: 1244900 -11647.2 -158.444 -260.827 -158.444 -12135.7 -21.2843 -264.248 -15.1371 -14112.8 GPRESSURE: 1244900 550.261 -76.2881 -24.1434 -154.332 160.812 -27.0277 -206.022 30.1561 -1875.03 PRESSAVG: 1244900 818.948 -42.6149 -10.534 -42.6149 464.532 33.0469 -13.5303 36.6503 -1238.64 GPRESSAVG: 1244900 816.807 -47.2628 -11.5554 -35.1974 461.885 35.7511 -22.4425 23.0015 -1240.11 ENERGY: 1244900 6554.3630 12261.1809 5016.7546 256.3613 -113304.0912 1062.2766 1.1243 0.0000 35432.6397 -52719.3908 310.4388 -88152.0305 -52529.3481 310.9818 -12631.8861 -387.9845 455632.0475 14.9460 12.8611 SMD 1245000 -12.0416 -12.0808 1.00858 0 0 -561.431 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1245000 -11358.6 -182.91 -337.848 -182.91 -12024.1 -105.275 -333.969 -106.96 -13325.9 GPRESSURE: 1245000 858.114 -35.5007 -180.298 -166.881 150.3 -56.2936 -40.6428 -137.535 -1273.81 PRESSAVG: 1245000 840.458 -63.0006 37.041 -63.0006 330.852 47.7266 39.2904 50.1665 -1239.97 GPRESSAVG: 1245000 832.786 -64.4057 36.1396 -63.512 337.173 54.8973 41.1806 50.9724 -1239.91 TIMING: 1245000 CPU: 28951.6, 0.0232533/step Wall: 28951.6, 0.0232533/step, 30.7137 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1245000 6366.9909 12355.2391 5069.6815 279.2046 -113275.0985 1223.3480 0.5320 0.0000 35355.9574 -52624.1451 309.7669 -87980.1025 -52430.8898 310.9202 -12236.2055 -88.4667 456664.2607 -22.8871 -23.3162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1245000 WRITING COORDINATES TO DCD FILE AT STEP 1245000 WRITING COORDINATES TO RESTART FILE AT STEP 1245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1245000 FINISHED WRITING RESTART VELOCITIES SMD 1245100 -12.1657 -11.7896 1.0284 0 0 -562.877 PRESSURE: 1245100 -11432.2 63.3297 97.419 63.3297 -11843.4 286.525 93.2313 291.235 -13140 GPRESSURE: 1245100 784.758 -226.401 196.067 29.6992 38.78 294.262 175.283 161.911 -1215.65 PRESSAVG: 1245100 797.202 -11.9911 -43.0184 -11.9911 350.569 67.424 -42.4274 71.3562 -1085.77 GPRESSAVG: 1245100 803.715 -13.2391 -42.3158 -7.7513 354.361 58.8288 -46.1891 72.9074 -1088.13 ENERGY: 1245100 6497.8069 12213.6410 5049.4068 239.7469 -113239.9274 1109.5591 1.5425 0.0000 35427.2273 -52700.9970 310.3913 -88128.2243 -52516.7829 310.6305 -12138.5484 -130.7056 456778.1498 20.6661 23.3159 SMD 1245200 -11.9877 -11.9357 0.811393 0 0 -547.869 PRESSURE: 1245200 -11444.2 -92.0857 102.096 -92.0857 -11720.8 -9.37842 85.8479 -1.2494 -13386.6 GPRESSURE: 1245200 785.695 -0.795104 42.5539 -171.455 457.52 -213.662 269.026 -46.5081 -1339.61 PRESSAVG: 1245200 699.211 99.4909 88.9198 99.4909 372.489 55.9007 77.8949 63.0914 -1139.07 GPRESSAVG: 1245200 696.474 103.769 95.5181 95.9064 370.183 60.6681 75.0847 67.4343 -1139.18 ENERGY: 1245200 6401.2034 12368.1006 5018.8694 250.0797 -113499.9978 1385.9198 1.9538 0.0000 35372.3858 -52701.4852 309.9108 -88073.8710 -52509.1136 310.1134 -12183.8855 -32.1326 456860.3809 -22.4562 -24.1733 SMD 1245300 -12.0216 -12.0525 0.9201 0 0 -555.492 PRESSURE: 1245300 -11352.9 228.38 8.57119 228.38 -12211.4 -112.456 -1.68208 -114.62 -12791 GPRESSURE: 1245300 688.191 248.139 103.774 189.476 335.574 -182.2 36.021 -369.64 -725.508 PRESSAVG: 1245300 801.141 125.941 85.331 125.941 340.61 4.23157 71.3925 6.72351 -1049.3 GPRESSAVG: 1245300 799.157 140.998 79.5576 119.853 348.095 8.093 72.3339 11.6638 -1053.04 ENERGY: 1245300 6462.0940 12224.2350 5071.2286 251.5689 -113203.8725 1384.7760 1.5713 0.0000 35188.6750 -52619.7235 308.3013 -87808.3985 -52443.2061 309.9475 -12118.4538 99.4193 456776.2834 30.8170 31.4035 SMD 1245400 -12.0983 -12.0588 1.31197 0 0 -582.788 PRESSURE: 1245400 -10732.7 180.327 199.562 180.327 -12126 357.287 200.679 352.915 -13289.4 GPRESSURE: 1245400 999.354 -3.03045 147.782 171.391 436.451 77.6893 80.7733 93.0346 -1210.97 PRESSAVG: 1245400 803.675 127.703 20.3994 127.703 220.255 -2.67315 13.1995 -2.49737 -1056.39 GPRESSAVG: 1245400 806.36 109.275 25.1104 137.47 215.127 -12.855 18.5242 -3.61632 -1056.34 ENERGY: 1245400 6566.7181 12327.2358 4967.7452 224.8601 -113334.7757 1384.5760 2.4436 0.0000 35234.9745 -52626.2225 308.7069 -87861.1969 -52440.7133 310.3605 -12049.3647 74.9454 456939.1154 -10.8214 -11.6160 SMD 1245500 -12.2277 -11.8643 1.18285 0 0 -573.886 PRESSURE: 1245500 -10764.5 232.366 148.628 232.366 -11485.4 230.519 155.972 237.173 -13197.5 GPRESSURE: 1245500 1219.99 -76.1988 168.088 116.942 931.483 96.4521 326.989 -82.7402 -986.25 PRESSAVG: 1245500 890.737 43.351 63.5776 43.351 346.613 39.7908 72.5195 37.8905 -1259.7 GPRESSAVG: 1245500 893.388 40.3252 54.3225 38.1854 344.72 41.0085 79.4496 34.136 -1256.64 ENERGY: 1245500 6386.2369 12307.1126 5039.5168 253.9329 -113262.7897 1352.8093 2.5924 0.0000 35305.2802 -52615.3085 309.3229 -87920.5887 -52424.7991 309.7228 -11815.8182 388.4086 456433.7368 -7.4486 -6.1763 SMD 1245600 -12.1048 -11.9156 1.49989 0 0 -595.983 PRESSURE: 1245600 -10781.5 185.072 58.6682 185.072 -12317.5 -272.503 56.7991 -271.947 -13242.6 GPRESSURE: 1245600 1185.37 -1.34103 -73.9538 212.147 302.905 -174.247 -0.208445 -126.147 -1235.99 PRESSAVG: 1245600 952.502 127.835 46.381 127.835 386.303 54.7763 50.9194 57.3953 -1268.54 GPRESSAVG: 1245600 950.255 138.868 57.3348 118.92 391.054 69.5332 45.8549 61.0552 -1269.34 ENERGY: 1245600 6352.6382 12290.9224 5001.3589 259.7320 -113304.1759 1310.6810 3.0588 0.0000 35455.8432 -52629.9414 310.6420 -88085.7846 -52437.2708 310.3344 -12113.8787 84.0960 455983.0474 23.4215 23.9889 SMD 1245700 -12.1656 -12.0743 1.49408 0 0 -595.649 PRESSURE: 1245700 -10820.2 184.22 -282.058 184.22 -11746.3 114.529 -294.044 100.561 -12970.2 GPRESSURE: 1245700 1288.5 110.852 -150.824 211.771 630.198 197.379 -213.347 211.33 -912.024 PRESSAVG: 1245700 780.8 184.343 -12.6043 184.343 378.015 11.8625 -19.9297 2.46253 -1173.29 GPRESSAVG: 1245700 782.165 183.416 -25.0458 198.591 379.716 -2.17308 -15.9375 -1.36766 -1171.07 ENERGY: 1245700 6357.2306 12311.0609 4998.4133 261.2524 -113189.9218 1254.3708 3.7848 0.0000 35293.3076 -52710.5015 309.2180 -88003.8091 -52526.6583 309.8242 -11845.5763 335.5572 455590.2689 -4.8234 -3.0629 SMD 1245800 -12.3182 -11.4145 1.4589 0 0 -593.274 PRESSURE: 1245800 -11556.3 176.723 -12.2257 176.723 -12359.8 71.0538 -24.9039 65.9938 -13338.7 GPRESSURE: 1245800 792.294 8.00394 130.191 -56.249 297.011 25.08 119.556 218.62 -1302.54 PRESSAVG: 1245800 795.312 20.5385 31.6116 20.5385 437.035 125.558 19.4596 113.343 -1169.35 GPRESSAVG: 1245800 792.018 19.103 40.3401 20.7895 430.053 137.444 14.7473 118.472 -1170.94 ENERGY: 1245800 6474.9681 12129.6861 5020.4860 262.9761 -113159.7972 1279.0420 3.2899 0.0000 35266.4481 -52722.9011 308.9827 -87989.3492 -52534.9946 309.1355 -12418.2702 -71.0797 455819.9663 20.9996 17.0452 SMD 1245900 -11.9354 -11.7953 0.986314 0 0 -560.509 PRESSURE: 1245900 -11267.2 179.214 2.69511 179.214 -12346.3 47.5615 -9.88729 48.619 -14280.4 GPRESSURE: 1245900 781.811 -8.07619 -45.4735 56.0943 218.97 91.6074 96.1176 124.9 -1745.59 PRESSAVG: 1245900 861.619 12.2694 11.3819 12.2694 517.77 125.319 -0.185758 125.409 -1391.65 GPRESSAVG: 1245900 859.278 8.57966 10.0624 16.0422 514.729 115.95 -1.96878 121.111 -1387 ENERGY: 1245900 6368.8926 12275.4419 5128.4033 248.5612 -113361.4464 1244.8497 2.3364 0.0000 35455.1479 -52637.8136 310.6360 -88092.9615 -52451.0457 310.2569 -12631.2871 -248.2703 455265.6512 -4.0883 -4.3323 SMD 1246000 -12.1197 -11.8276 1.47971 0 0 -594.859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1246000 -11017 224.641 581.743 224.641 -11759.8 214.099 574.155 219.606 -13469.8 GPRESSURE: 1246000 797.824 202.515 373.719 257.902 365.228 52.4773 277.688 220.606 -1339.88 PRESSAVG: 1246000 780.148 144.151 77.1515 144.151 437.979 71.7406 66.0904 76.0071 -1309.13 GPRESSAVG: 1246000 781.063 146.695 73.7665 133.36 437.498 66.6696 65.6632 83.2633 -1308.53 TIMING: 1246000 CPU: 28974.9, 0.0233657/step Wall: 28974.9, 0.0233657/step, 30.8557 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1246000 6464.2503 12250.1602 5015.9675 272.9184 -112809.0816 938.6482 2.0700 0.0000 35196.3740 -52668.6930 308.3687 -87865.0670 -52484.7758 310.0514 -12082.1738 -58.9428 456681.3378 -30.3360 -29.9909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1246000 WRITING COORDINATES TO DCD FILE AT STEP 1246000 WRITING COORDINATES TO RESTART FILE AT STEP 1246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1246000 FINISHED WRITING RESTART VELOCITIES SMD 1246100 -12.3516 -11.4983 1.0531 0 0 -565.288 PRESSURE: 1246100 -11720.8 288.554 239.269 288.554 -11764.6 183.5 233.856 173.819 -13358.5 GPRESSURE: 1246100 588.704 224.531 161.115 184.772 461.217 136.741 364.277 183.782 -1244.47 PRESSAVG: 1246100 736.919 29.0998 79.2253 29.0998 408.603 91.9207 73.3847 87.2653 -1128.19 GPRESSAVG: 1246100 748.65 29.0743 85.2217 35.8781 410.151 99.0553 76.448 75.5854 -1129.08 ENERGY: 1246100 6448.0951 12235.1007 5068.3480 234.0614 -113335.3390 1257.1666 1.4204 0.0000 35420.7581 -52670.3887 310.3347 -88091.1468 -52489.3384 310.3923 -12281.3077 -64.8510 456323.3763 5.7772 9.9059 SMD 1246200 -11.9899 -12.047 1.02265 0 0 -563.242 PRESSURE: 1246200 -11741.3 -25.3588 236.812 -25.3588 -12231.9 218.122 242.836 196.945 -13302.9 GPRESSURE: 1246200 370.312 -41.1972 335.63 20.2656 28.9068 193.504 240.771 180.881 -1232.7 PRESSAVG: 1246200 821.428 59.5801 81.4969 59.5801 430.107 47.7487 75.112 36.0027 -1217.54 GPRESSAVG: 1246200 818.352 63.8864 76.4766 62.8621 433.385 43.8142 79.7879 38.5153 -1218.04 ENERGY: 1246200 6375.2259 12334.7264 5009.1588 244.0748 -113148.8148 1138.8641 1.6171 0.0000 35281.7328 -52763.4149 309.1166 -88045.1477 -52580.7523 310.0015 -12425.3594 -277.8277 456837.4620 11.3314 11.2331 SMD 1246300 -11.9416 -11.7064 1.12934 0 0 -570.724 PRESSURE: 1246300 -11263.9 195.586 130.761 195.586 -11500.8 -62.3257 125.803 -77.4216 -12822.5 GPRESSURE: 1246300 805.59 109.246 150.035 118.06 773.769 36.8961 324.817 -216.185 -966.625 PRESSAVG: 1246300 681.786 46.778 125.603 46.778 492.659 25.5056 127.589 9.74378 -1167.8 GPRESSAVG: 1246300 681.932 42.2499 128.619 36.8109 482.263 24.5547 122.092 6.45019 -1172.6 ENERGY: 1246300 6424.8574 12223.5859 5056.2011 245.4517 -113123.6420 1195.4699 1.2023 0.0000 35323.5196 -52653.3541 309.4827 -87976.8738 -52464.9165 310.2542 -11862.3742 204.2447 456729.3385 2.2145 -2.8027 SMD 1246400 -11.8089 -11.9515 1.19453 0 0 -575.323 PRESSURE: 1246400 -11247.2 -118.785 -189.441 -118.785 -11840.5 -200.57 -184.913 -221.322 -13501.6 GPRESSURE: 1246400 600.046 -193.092 -30.2267 -81.9754 276.549 -156.09 6.14838 -273.453 -1573.06 PRESSAVG: 1246400 690.394 48.3654 55.3746 48.3654 479.972 26.1844 56.0401 8.88276 -1181.69 GPRESSAVG: 1246400 682.311 46.9128 54.5643 53.1576 490.444 21.0101 54.7811 10.7549 -1184.1 ENERGY: 1246400 6392.1547 12380.2710 5062.2145 255.6546 -113220.5632 1148.7796 2.6844 0.0000 35235.0710 -52743.7333 308.7078 -87978.8043 -52556.4948 310.5314 -12196.4152 -232.1539 456800.3094 -3.7748 -3.7813 SMD 1246500 -11.8873 -11.9773 0.969526 0 0 -559.759 PRESSURE: 1246500 -11299.8 136.568 151.719 136.568 -11216.1 531.401 147.921 517.969 -13037.7 GPRESSURE: 1246500 489.585 -42.8403 183.788 -65.0244 816.154 227.445 115.594 360.9 -987.833 PRESSAVG: 1246500 764.713 31.6339 -9.16041 31.6339 366.427 37.3171 -12.2804 24.3943 -1092.2 GPRESSAVG: 1246500 772.428 23.1516 -9.46619 20.8639 365.295 37.5581 -14.3405 27.5312 -1084.25 ENERGY: 1246500 6409.6617 12258.3410 5021.8752 247.4174 -113236.9006 1165.6900 2.1910 0.0000 35307.0449 -52824.6793 309.3384 -88131.7243 -52634.9117 310.4356 -11851.1862 105.9684 456521.7546 12.9795 17.8230 SMD 1246600 -12.0145 -11.9042 0.813255 0 0 -548.971 PRESSURE: 1246600 -11918.4 397.848 -156.614 397.848 -12063.5 80.4237 -157.875 74.9071 -13367.9 GPRESSURE: 1246600 371.879 225.334 -33.4266 346.873 368.702 34.3535 -176.076 27.5046 -1122.7 PRESSAVG: 1246600 694.978 94.6795 16.7135 94.6795 326.511 -13.2587 13.5704 -19.1975 -1086 GPRESSAVG: 1246600 700.495 107.947 6.51219 106.037 331.309 -0.393277 16.7835 -27.5682 -1084.57 ENERGY: 1246600 6445.5745 12241.5648 5060.8684 238.6499 -113151.8140 1200.2784 1.1167 0.0000 35053.3426 -52910.4187 307.1156 -87963.7613 -52722.8735 309.6537 -12449.9240 -127.3716 456728.5876 -21.5023 -17.5885 SMD 1246700 -12.0374 -12.0575 1.306 0 0 -583.276 PRESSURE: 1246700 -11898.2 258.103 -90.8256 258.103 -12602.9 76.177 -103.611 71.507 -13447.9 GPRESSURE: 1246700 733.489 229.021 -39.0695 270.351 110.304 66.3464 -113.642 56.8013 -1314.3 PRESSAVG: 1246700 802.031 130.768 -12.1084 130.768 372.131 -33.7486 -15.4212 -39.8497 -1168.75 GPRESSAVG: 1246700 798.336 125.943 2.27662 135.35 372.859 -41.877 -12.7667 -26.6125 -1171.54 ENERGY: 1246700 6439.3533 12155.9871 5042.4010 246.3384 -113358.3946 1280.6865 1.1906 0.0000 35228.2858 -52964.1518 308.6483 -88192.4377 -52775.7419 309.3552 -12649.6590 -156.8341 456157.9966 1.8045 -0.1161 SMD 1246800 -12.2902 -12.1301 1.40673 0 0 -590.344 PRESSURE: 1246800 -11409.6 199.388 291.447 199.388 -11847.5 488.224 291.534 482.918 -13084.6 GPRESSURE: 1246800 807.322 48.0442 171.84 47.1841 666.33 249.93 257.466 194.424 -947.864 PRESSAVG: 1246800 746.164 103.524 95.3112 103.524 443.124 71.0716 86.2668 67.4542 -1186.05 GPRESSAVG: 1246800 743.223 104.5 92.6574 95.8478 437.395 77.2315 80.5507 59.331 -1182.65 ENERGY: 1246800 6384.9787 12187.2443 5058.3845 259.6671 -113729.2533 1488.5018 1.4887 0.0000 35266.2859 -53082.7023 308.9813 -88348.9882 -52894.9459 309.3870 -12113.8979 175.2627 456117.9589 1.0784 -0.6783 SMD 1246900 -12.1161 -12.0942 1.12868 0 0 -571.095 PRESSURE: 1246900 -11500 6.37824 406.634 6.37824 -11770 106.897 396.474 97.3562 -13852.6 GPRESSURE: 1246900 667.768 139.343 429.255 76.4449 396.536 10.8926 316.959 -2.77151 -1881.23 PRESSAVG: 1246900 734.217 155.963 114.087 155.963 415.157 -20.0254 109.291 -28.7459 -1187.51 GPRESSAVG: 1246900 730.06 147.166 113.143 158.7 419.348 -21.9797 111.832 -31.2057 -1189.77 ENERGY: 1246900 6383.2564 12172.6898 5093.0879 251.1285 -113355.6796 1015.2004 1.8009 0.0000 35242.0218 -53196.4939 308.7687 -88438.5157 -53003.6737 308.7366 -12374.1689 -272.3097 456763.6843 -12.7129 -13.4548 SMD 1247000 -12.1081 -11.866 1.21963 0 0 -577.484 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1247000 -11403.5 -12.2262 152.193 -12.2263 -12189 226.994 136.65 216.733 -13324.6 GPRESSURE: 1247000 488.144 -52.9929 250.824 17.1897 -14.3547 125.52 22.019 155.641 -1105.85 PRESSAVG: 1247000 761.819 93.0318 50.8536 93.0318 444.418 45.2961 37.2023 29.3889 -1244.67 GPRESSAVG: 1247000 764.995 90.4382 47.9047 95.3721 446.256 50.4781 36.2135 29.4258 -1249.77 TIMING: 1247000 CPU: 28998.3, 0.0233548/step Wall: 28998.3, 0.0233548/step, 30.8348 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1247000 6396.0553 12208.3156 5058.2601 249.7437 -113101.9946 1008.2559 2.9859 0.0000 35104.0191 -53074.3591 307.5596 -88178.3782 -52898.0977 309.1114 -12305.7066 -210.6862 456069.6599 -12.8110 -12.8399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1247000 WRITING COORDINATES TO DCD FILE AT STEP 1247000 WRITING COORDINATES TO RESTART FILE AT STEP 1247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1247000 FINISHED WRITING RESTART VELOCITIES SMD 1247100 -12.1909 -12.1109 0.718985 0 0 -542.769 PRESSURE: 1247100 -11153.5 285.252 155.239 285.252 -11558.8 191.206 135.434 175.94 -13061.1 GPRESSURE: 1247100 935.073 117.334 166.268 140.24 591.637 21.9799 121.398 211.674 -831.861 PRESSAVG: 1247100 842.705 96.256 122.875 96.256 437.231 14.5494 102.522 7.26132 -1204.55 GPRESSAVG: 1247100 833.226 116.726 116.371 92.5527 435.957 14.2892 107.807 16.7108 -1202.7 ENERGY: 1247100 6258.4966 12229.6520 5085.7169 258.5599 -113429.0291 1251.1980 3.7299 0.0000 35327.5869 -53014.0888 309.5183 -88341.6757 -52824.1999 308.7675 -11924.4581 231.6164 455962.6024 25.1285 22.1602 SMD 1247200 -11.9675 -11.8076 0.991531 0 0 -561.775 PRESSURE: 1247200 -10743 382.007 232.229 382.007 -12151.7 525.779 226.327 522.577 -13623.9 GPRESSURE: 1247200 1037.77 201.643 158.063 287.727 285.079 249.052 253.596 308.671 -1052.2 PRESSAVG: 1247200 777.269 187.844 183.19 187.844 355.569 150.856 169.339 142.088 -1174.28 GPRESSAVG: 1247200 789.376 170.244 187.683 188.535 354.166 151.561 166.842 131.347 -1173.46 ENERGY: 1247200 6504.0041 12161.8141 5049.5134 243.0918 -113359.8056 1231.1765 1.9064 0.0000 35105.5760 -53062.7234 307.5732 -88168.2994 -52875.5616 308.8276 -12172.8397 90.2180 455443.9204 -13.8146 -9.9718 SMD 1247300 -12.1062 -11.8064 0.525289 0 0 -529.45 PRESSURE: 1247300 -11222.4 30.9956 363.958 30.9956 -12004.9 98.928 362.546 95.9721 -13639.8 GPRESSURE: 1247300 781.917 49.6029 179.698 102.732 397.989 71.2424 303.131 152.742 -1471.23 PRESSAVG: 1247300 833.628 50.1806 143.852 50.1806 382.812 123.626 138.662 119.784 -1255.9 GPRESSAVG: 1247300 828.904 69.1829 143.586 43.9252 384.323 116.069 129.086 129.275 -1250.96 ENERGY: 1247300 6448.7306 12178.7178 5019.0900 237.7494 -113243.1117 1104.3250 1.1258 0.0000 35181.5797 -53071.7935 308.2391 -88253.3731 -52889.2200 309.5656 -12289.0444 -97.1068 456107.5362 -13.1530 -12.5760 SMD 1247400 -11.7027 -11.8447 0.921366 0 0 -557.039 PRESSURE: 1247400 -11553.3 -6.83172 281.871 -6.83172 -12167.8 -28.7972 289.746 -38.4007 -13733.2 GPRESSURE: 1247400 708.909 52.5363 273.384 -21.3446 137.912 -98.9088 395.922 -152.938 -1550.52 PRESSAVG: 1247400 780.195 79.5538 173.835 79.5538 430.039 31.9146 173.304 29.1143 -1128.48 GPRESSAVG: 1247400 780.353 51.1546 174.796 94.1029 422.758 29.2812 178.581 36.7448 -1129.46 ENERGY: 1247400 6404.0026 12172.2498 5038.8738 238.2632 -113106.6070 1028.9134 0.8957 0.0000 35164.0267 -53059.3817 308.0853 -88223.4084 -52871.1837 308.5569 -12484.7816 -234.5648 456319.9695 27.2527 24.5522 SMD 1247500 -12.0606 -11.8125 0.568534 0 0 -532.594 PRESSURE: 1247500 -11634.8 47.0839 -18.5026 47.0839 -11898.4 -260.947 -29.1129 -263.197 -13867.6 GPRESSURE: 1247500 507.715 75.5718 -107.497 -25.9987 331.779 -170.122 44.3489 -231.464 -1346.49 PRESSAVG: 1247500 815.139 52.061 182.961 52.061 390.731 -92.7037 178.038 -93.4404 -1271.15 GPRESSAVG: 1247500 819.204 62.9798 184.743 35.6587 393.791 -95.701 179.795 -98.4019 -1272.86 ENERGY: 1247500 6371.4235 12180.3853 5055.7118 247.8084 -113602.4420 1177.0583 2.3821 0.0000 35517.5867 -53050.0858 311.1830 -88567.6725 -52859.8085 309.3527 -12466.9295 -168.9986 455342.6889 -21.7602 -19.9555 SMD 1247600 -11.8985 -11.3792 0.677746 0 0 -540.251 PRESSURE: 1247600 -11158.1 395.571 45.4116 395.571 -11584.4 52.6986 26.3905 51.0134 -13214.8 GPRESSURE: 1247600 924.55 288.196 37.2468 140.16 500.848 51.6765 103.279 185.792 -1038.72 PRESSAVG: 1247600 760.87 31.0075 154.859 31.0075 475.264 84.9626 142.768 82.43 -1188.58 GPRESSAVG: 1247600 761.568 28.7577 148.722 27.8082 481.455 84.4874 145.291 76.4749 -1194.43 ENERGY: 1247600 6340.7142 12212.6152 5076.7703 232.8586 -113601.8990 1433.7706 2.8650 0.0000 35360.0395 -52942.2655 309.8027 -88302.3051 -52760.7069 309.3066 -11985.7593 128.8923 455897.8523 15.8505 16.1974 SMD 1247700 -11.9434 -12.053 0.558468 0 0 -532.033 PRESSURE: 1247700 -11360.7 -13.9879 4.1781 -13.9879 -11446.7 -191.805 -11.5212 -198.135 -13765.8 GPRESSURE: 1247700 818.658 -110.832 254.373 -9.16886 574.991 -239.695 56.4422 -214.843 -1546.48 PRESSAVG: 1247700 755.458 9.32568 67.7034 9.32568 502.024 -42.4173 50.628 -42.0365 -1292.11 GPRESSAVG: 1247700 755.781 8.41164 75.6033 25.1623 494.804 -47.0203 43.7757 -41.835 -1289.3 ENERGY: 1247700 6364.6093 12151.9805 5055.1910 248.9614 -113441.0700 1396.7914 3.9024 0.0000 35201.4800 -53018.1539 308.4135 -88219.6339 -52835.1121 308.9632 -12191.0269 -50.9448 456775.5927 -11.5440 -12.9045 SMD 1247800 -12.0791 -11.541 0.878139 0 0 -554.313 PRESSURE: 1247800 -11107.9 451.653 564.716 451.653 -11639.9 42.3307 546.19 40.4727 -12570.3 GPRESSURE: 1247800 876.925 281.462 502.701 168.392 641.573 -161.231 91.9839 67.653 -786.305 PRESSAVG: 1247800 805.881 99.5794 119.679 99.5794 478.061 15.65 99.4092 13.4579 -1308.22 GPRESSAVG: 1247800 807.724 97.0215 123.19 95.2384 483.313 31.0345 108.841 10.122 -1310.08 ENERGY: 1247800 6303.1548 12226.5859 5090.5018 257.0069 -113296.3440 1265.9911 3.1985 0.0000 35150.9375 -52998.9674 307.9707 -88149.9049 -52812.4244 307.9059 -11772.6764 244.0642 456139.6472 -8.0934 -6.3480 SMD 1247900 -11.7551 -11.764 0.650924 0 0 -538.596 PRESSURE: 1247900 -11833 317.874 371.937 317.874 -11823.1 242.649 361.619 233.147 -14151 GPRESSURE: 1247900 536.798 195.633 88.9668 128.437 216.689 2.89532 -33.1791 -12.7885 -2036.93 PRESSAVG: 1247900 806.851 103.422 96.2246 103.422 438.687 49.2461 84.7171 42.58 -1205.35 GPRESSAVG: 1247900 807.13 113.33 89.0299 95.1914 437.097 41.4706 73.6424 39.2207 -1201.71 ENERGY: 1247900 6434.7538 12313.7675 5017.1567 229.5403 -112900.5591 910.6141 2.6951 0.0000 35101.1580 -52890.8734 307.5345 -87992.0315 -52706.6704 308.8127 -12602.3861 -427.8142 456299.6492 13.3944 14.1717 SMD 1248000 -12.1058 -11.4355 0.864464 0 0 -553.502 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1248000 -11229.8 156.267 -183.334 156.267 -11550.7 182.19 -184.268 179.172 -13456.9 GPRESSURE: 1248000 983.191 104.226 -130.135 143.639 628.816 -122.153 -79.6432 177.049 -1102.15 PRESSAVG: 1248000 658.421 79.0661 170.391 79.0661 547.188 13.62 162.006 11.2688 -1191.15 GPRESSAVG: 1248000 656.75 76.9784 171.383 89.8504 546.068 19.8615 162.749 10.8831 -1185.16 TIMING: 1248000 CPU: 29021.8, 0.0234865/step Wall: 29021.8, 0.0234865/step, 31.0022 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1248000 6455.4374 12270.8229 5059.8285 260.7858 -113081.9700 1179.1348 1.8094 0.0000 34988.8675 -52865.2836 306.5507 -87854.1511 -52674.0690 308.8523 -12079.1465 169.9528 456241.7303 4.8199 5.8875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1248000 WRITING COORDINATES TO DCD FILE AT STEP 1248000 WRITING COORDINATES TO RESTART FILE AT STEP 1248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1248000 FINISHED WRITING RESTART VELOCITIES SMD 1248100 -11.9052 -11.7444 0.973055 0 0 -561.116 PRESSURE: 1248100 -11092.7 0.37262 -41.001 0.37262 -11632.9 120.96 -43.4617 126.165 -13107.4 GPRESSURE: 1248100 937.593 26.9353 -123.623 -171.118 585.305 75.0567 151.131 63.4643 -1239.64 PRESSAVG: 1248100 708.306 48.1527 -31.2076 48.1527 559.018 -1.55793 -33.4 -2.83033 -1181.07 GPRESSAVG: 1248100 706.308 37.0106 -23.898 50.8944 558.607 -8.02372 -31.5879 12.7428 -1185.7 ENERGY: 1248100 6403.4416 12172.5150 5020.6707 252.8118 -113422.8090 1460.2560 2.5254 0.0000 35128.5727 -52982.0159 307.7747 -88110.5886 -52801.9388 308.4355 -11944.3359 94.4195 455378.2458 28.7506 26.4055 SMD 1248200 -12.0329 -11.5274 1.27548 0 0 -582.198 PRESSURE: 1248200 -11546.3 224.315 -340.831 224.315 -11033.8 239.761 -355.446 242.907 -12976.6 GPRESSURE: 1248200 638.4 24.5381 -250.384 24.9408 672.423 -10.5994 -109.304 6.42327 -1136.09 PRESSAVG: 1248200 598.963 90.1356 -44.7666 90.1356 556.583 53.5178 -50.5339 57.472 -1211.3 GPRESSAVG: 1248200 598.202 97.4601 -51.7406 82.9596 556.197 48.457 -50.023 54.5636 -1215.65 ENERGY: 1248200 6367.3712 12292.3476 5028.9884 256.4944 -113139.9914 1031.7396 2.0134 0.0000 35118.4383 -53042.5985 307.6859 -88161.0368 -52861.8187 308.7281 -11852.2317 58.2439 456405.3347 -18.5854 -20.4160 LDB: ============= START OF LOAD BALANCING ============== 29070.8 LDB: ============== END OF LOAD BALANCING =============== 29070.8 SMD 1248300 -12.006 -11.8149 1.09648 0 0 -569.831 PRESSURE: 1248300 -11728.8 429.468 -117.594 429.468 -11645.9 -169.932 -142.417 -168.204 -13365.1 GPRESSURE: 1248300 453.563 196.113 -79.5778 86.3038 291.992 46.7599 -134.03 -72.1339 -1522.42 PRESSAVG: 1248300 651.534 62.7845 -115.616 62.7845 534.14 38.9759 -138.242 42.3174 -1192.29 GPRESSAVG: 1248300 661.783 79.4193 -115.697 52.1279 539.3 46.2575 -135.969 35.9691 -1186.24 ENERGY: 1248300 6369.6453 12145.7728 5071.7683 260.2281 -113123.6063 997.5031 3.0273 0.0000 35234.2924 -53041.3690 308.7010 -88275.6615 -52851.3340 308.4201 -12246.6076 -258.9543 457134.2476 -2.2044 4.9474 LDB: ============= START OF LOAD BALANCING ============== 29073.2 LDB: TIME 29073.2 LOAD: AVG 1.53695 MAX 1.57954 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25582 LDB: TIME 29073.2 LOAD: AVG 1.53695 MAX 1.57954 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25582 LDB: ============== END OF LOAD BALANCING =============== 29073.2 SMD 1248400 -12.0515 -11.5109 1.10162 0 0 -570.257 PRESSURE: 1248400 -11820.5 129.431 152.82 129.431 -11551.4 -139.7 127.59 -141.021 -13109.4 GPRESSURE: 1248400 571.829 37.0661 -125.159 -114.092 639.491 -101.511 46.1361 9.60993 -1187.17 PRESSAVG: 1248400 685.328 -9.45002 -131.414 -9.45002 578.778 21.778 -156.954 19.0778 -1197.06 GPRESSAVG: 1248400 674.573 -25.7688 -132.188 7.69073 576.162 24.5595 -154.418 20.1529 -1193.93 ENERGY: 1248400 6472.8097 12297.0709 5051.4063 247.4515 -113283.9563 1024.6009 3.7536 0.0000 35152.0509 -53034.8126 307.9804 -88186.8635 -52852.6134 308.7263 -12160.4436 8.0510 455750.1729 22.3480 18.9363 SMD 1248500 -12.1535 -11.6297 1.32588 0 0 -585.908 PRESSURE: 1248500 -11786.4 143.842 -68.5343 143.842 -11861.1 -9.38956 -93.0644 -2.97871 -12826.7 GPRESSURE: 1248500 866.167 188.157 -12.6306 172.464 609.701 -75.4995 -98.3118 -166.201 -885.227 PRESSAVG: 1248500 602.598 -30.5269 44.741 -30.5269 562.836 147.736 19.3851 150.373 -1089.63 GPRESSAVG: 1248500 604.838 -19.1226 40.9693 -47.5219 569.381 142.362 18.0598 151.399 -1099.95 ENERGY: 1248500 6427.5512 12254.1227 5082.6757 268.2352 -113214.8008 1090.8353 4.2595 0.0000 35011.8819 -53075.2392 306.7523 -88087.1212 -52892.1905 308.7385 -12158.0584 196.8804 456154.6318 25.2688 24.7569 SMD 1248600 -12.0889 -11.7544 1.10405 0 0 -570.565 PRESSURE: 1248600 -11114.6 -171.492 -79.0287 -171.492 -11854 694.132 -104.101 710.772 -13165.1 GPRESSURE: 1248600 1072.66 -183.504 -83.448 -164.31 673.577 321.264 -4.61795 195.228 -1089.91 PRESSAVG: 1248600 668.748 -51.4144 -31.5991 -51.4144 445.052 156.099 -54.8883 166.887 -1144.11 GPRESSAVG: 1248600 674.252 -61.0658 -32.0413 -33.1726 447.63 153.443 -53.4547 158.139 -1139.94 ENERGY: 1248600 6287.6047 12219.0356 5092.3167 256.3779 -113660.5698 1518.2077 3.3187 0.0000 35233.4312 -53050.2773 308.6934 -88283.7085 -52862.3421 308.8150 -12044.5623 218.7768 455232.9042 -10.1047 -6.0209 SMD 1248700 -12.0723 -11.9383 1.05804 0 0 -567.438 PRESSURE: 1248700 -12308.8 22.7303 -38.527 22.7303 -12360.5 740.457 -64.5802 753.744 -13682.3 GPRESSURE: 1248700 172.55 -158.847 46.5704 10.6594 351.346 364.926 -69.0701 372.227 -1692.1 PRESSAVG: 1248700 600.343 22.5215 49.7534 22.5215 506.061 158.243 25.0778 171.35 -1157.76 GPRESSAVG: 1248700 597.051 29.7603 52.3086 21.1914 503.438 162.273 30.4105 176.178 -1163.81 ENERGY: 1248700 6478.8898 12127.5244 5036.1076 253.1426 -113294.9099 1205.7872 2.6806 0.0000 35224.7973 -52965.9804 308.6178 -88190.7777 -52780.6159 308.8481 -12783.8613 -389.4005 456986.7358 -17.1185 -21.1080 SMD 1248800 -11.9545 -11.8428 1.14347 0 0 -573.443 PRESSURE: 1248800 -11754.8 234.267 381.329 234.267 -11931.3 -104.32 356.719 -91.732 -13132.1 GPRESSURE: 1248800 820.501 111.547 437.384 272.616 581.055 9.6514 206.061 -109.437 -957.571 PRESSAVG: 1248800 694.259 12.4761 29.6442 12.4761 498.228 112.521 4.77152 125.793 -1147.92 GPRESSAVG: 1248800 689.048 10.7848 35.1212 7.55074 489.52 118.73 -3.16071 113.66 -1141.38 ENERGY: 1248800 6447.6653 12118.3665 5087.5653 242.2492 -113679.6797 1476.5081 2.5385 0.0000 35297.2495 -53007.5371 309.2525 -88304.7866 -52822.3242 308.6914 -12272.7251 147.9949 455675.5950 14.8566 12.3975 SMD 1248900 -12.1519 -11.6531 1.00507 0 0 -563.896 PRESSURE: 1248900 -11879.6 33.346 -164.88 33.346 -12021.9 -88.3421 -194.226 -69.1662 -13078 GPRESSURE: 1248900 489.603 26.199 -218.109 88.478 339.524 -130.101 -217.201 63.0935 -1094.23 PRESSAVG: 1248900 687.349 47.3585 -18.108 47.3585 506.516 0.935365 -43.7154 15.9111 -1164.99 GPRESSAVG: 1248900 689.68 35.4184 -16.661 48.7955 501.346 -7.26507 -49.4687 38.983 -1168.76 ENERGY: 1248900 6350.2259 12030.3090 5043.8075 251.6805 -113660.4758 1223.7976 3.2345 0.0000 35704.7658 -53052.6550 312.8230 -88757.4208 -52858.1787 309.5820 -12326.5023 -88.3666 456022.6798 9.6262 7.4225 SMD 1249000 -12.0581 -11.8258 0.894355 0 0 -556.274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1249000 -10740.5 -33.9094 -77.5827 -33.9094 -11580.2 74.3859 -105.424 100.007 -13225.1 GPRESSURE: 1249000 947.951 114.71 -17.3602 153.401 599.856 -120.484 51.4876 72.5487 -1163.3 PRESSAVG: 1249000 685.477 29.8229 -40.9734 29.8229 459.407 -34.3029 -70.3936 -13.3028 -1166.86 GPRESSAVG: 1249000 669.953 38.9588 -44.6107 22.8815 465.89 -36.2266 -67.3048 -15.1513 -1163.41 TIMING: 1249000 CPU: 29045.1, 0.0233848/step Wall: 29045.1, 0.0233848/step, 30.8615 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1249000 6384.8608 12211.6433 5026.2582 233.8043 -113281.5070 1203.6951 2.8986 0.0000 35115.8380 -53102.5087 307.6631 -88218.3467 -52923.6782 308.8843 -11848.5912 128.1690 456970.0618 -7.3239 -9.1901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1249000 WRITING COORDINATES TO DCD FILE AT STEP 1249000 WRITING COORDINATES TO RESTART FILE AT STEP 1249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1249000 FINISHED WRITING RESTART VELOCITIES SMD 1249100 -11.9543 -11.8947 1.10352 0 0 -570.876 PRESSURE: 1249100 -11518.6 42.5149 -73.068 42.5149 -11588.1 -72.458 -97.8457 -56.5723 -13848.9 GPRESSURE: 1249100 570.202 118.459 -97.3556 99.7776 521.73 -193.127 32.5215 -283.394 -1525.82 PRESSAVG: 1249100 655.934 61.6581 14.5073 61.6581 601.366 -89.4617 -13.6689 -69.1109 -1279.36 GPRESSAVG: 1249100 663.232 57.7755 12.1315 74.2484 601.858 -83.2576 -8.27615 -81.31 -1282.25 ENERGY: 1249100 6430.3587 12219.0097 5076.3769 248.0073 -113465.9901 1224.1001 2.3578 0.0000 35333.2552 -52932.5245 309.5680 -88265.7796 -52741.1600 308.8216 -12318.5163 -144.6286 457699.4440 -7.3539 -5.7189 SMD 1249200 -12.2234 -12.0941 1.0171 0 0 -564.941 PRESSURE: 1249200 -11027.1 -68.6028 -168.532 -68.6028 -10597.1 -166.677 -202.792 -154.078 -12929.6 GPRESSURE: 1249200 986.553 19.7502 -18.0366 -5.63134 975.023 -209.665 -20.3361 -198.572 -931.579 PRESSAVG: 1249200 716.456 76.5805 23.1455 76.5805 622.209 -90.6102 -3.62183 -77.6331 -1361.69 GPRESSAVG: 1249200 723.359 88.2436 22.6624 70.3477 619.808 -85.0539 -10.0152 -72.6346 -1358.11 ENERGY: 1249200 6325.4004 12258.3230 5063.5468 233.5538 -113404.6707 1281.5616 3.3228 0.0000 35353.1932 -52885.7692 309.7427 -88238.9624 -52696.4871 308.9534 -11517.9708 343.3325 457082.4685 -7.6755 -4.9818 SMD 1249300 -12.4032 -11.8072 1.44985 0 0 -595.077 PRESSURE: 1249300 -11887.3 -0.398517 -4.80841 -0.398517 -11641.1 368.498 -39.649 372.702 -13728.9 GPRESSURE: 1249300 172.303 204.051 188.78 205.497 325.128 320.438 200.963 189.283 -1741.97 PRESSAVG: 1249300 671.139 21.8766 18.8345 21.8766 627.583 6.27853 -15.5079 11.429 -1337.92 GPRESSAVG: 1249300 667.442 14.4481 13.36 19.3514 628.51 -1.47516 -8.73185 13.5454 -1334.15 ENERGY: 1249300 6366.9675 12208.0220 5030.7036 256.6385 -112950.9036 919.5447 4.1645 0.0000 35280.9748 -52883.8879 309.1100 -88164.8627 -52696.3201 309.4606 -12419.1014 -414.8463 457616.9110 -13.0670 -12.7341 SMD 1249400 -12.1523 -11.8704 1.15746 0 0 -574.832 PRESSURE: 1249400 -11606.8 -232.209 97.8133 -232.209 -11130.5 -167.006 64.7542 -162.676 -13369.9 GPRESSURE: 1249400 698.437 -81.9275 -3.75211 -155.021 745.675 -272.157 38.1318 -313.933 -1110.51 PRESSAVG: 1249400 666.836 96.4628 -19.2213 96.4628 583.305 -54.0173 -52.7597 -49.0333 -1309.14 GPRESSAVG: 1249400 675.831 102.838 -13.1023 105.293 586.432 -60.5127 -62.6663 -47.7623 -1310.35 ENERGY: 1249400 6348.6482 12210.0716 5083.4785 243.2571 -113276.5569 1254.7558 3.4779 0.0000 35172.1989 -52960.6689 308.1569 -88132.8678 -52766.6655 309.8688 -12035.7213 111.1991 456424.0813 -19.6680 -16.0278 SMD 1249500 -12.2823 -11.8114 1.35568 0 0 -588.673 PRESSURE: 1249500 -11459.7 149.761 53.2524 149.761 -11392.6 184.809 22.7858 195.588 -13423.2 GPRESSURE: 1249500 910.205 -1.22618 58.202 -102.366 717.229 166.723 -47.5846 279.423 -1264.24 PRESSAVG: 1249500 730.147 40.0436 27.4261 40.0436 631.715 -19.8373 -3.3423 -8.2806 -1389.65 GPRESSAVG: 1249500 726.966 37.2719 24.1451 22.3937 635.65 -17.8688 2.24713 -7.82528 -1389.47 ENERGY: 1249500 6352.8837 12272.7569 5060.9663 235.2653 -113697.9427 1402.6144 2.1787 0.0000 35347.9011 -53023.3764 309.6963 -88371.2775 -52834.4154 309.8273 -12091.8366 121.0656 455057.3543 -9.2619 -8.9510 SMD 1249600 -12.1696 -12.0776 1.13039 0 0 -573.09 PRESSURE: 1249600 -12206.8 -126.149 77.4547 -126.149 -11543.8 102.397 50.0211 112.799 -13600.1 GPRESSURE: 1249600 444.108 -130.996 -116.614 -151.863 734.395 -116.625 -30.1712 -33.9103 -1274.98 PRESSAVG: 1249600 568.949 47.1652 -54.3364 47.1652 635.682 54.1375 -79.9859 67.3292 -1195.7 GPRESSAVG: 1249600 563.558 48.6322 -60.7062 55.8174 633.952 57.5574 -75.4702 59.191 -1209.39 ENERGY: 1249600 6291.4289 12240.0338 5092.4783 243.9459 -113403.2688 1126.9628 2.1385 0.0000 35280.6417 -53125.6389 309.1070 -88406.2806 -52934.6072 309.2506 -12450.2372 -32.1583 457110.2801 2.9780 -3.9608 SMD 1249700 -12.1665 -11.7793 1.64812 0 0 -609.13 PRESSURE: 1249700 -11708.5 251.44 150.984 251.44 -11643.7 51.1679 117.184 55.5669 -13166.4 GPRESSURE: 1249700 774.85 200.875 6.04027 62.4866 647.707 60.1924 -160.516 164.659 -870.703 PRESSAVG: 1249700 697.351 79.3983 -7.99334 79.3983 594.979 31.9078 -37.3706 38.8716 -1327.17 GPRESSAVG: 1249700 697.972 69.5339 3.66634 87.5223 584.933 31.3591 -38.3935 44.2316 -1321.68 ENERGY: 1249700 6521.4820 12202.3798 5069.2158 253.2652 -113713.3624 1411.3040 2.4779 0.0000 35073.2073 -53180.0303 307.2896 -88253.2376 -53002.0357 308.2652 -12172.8584 183.9512 456341.6932 -11.6126 -12.9263 SMD 1249800 -12.0544 -12.045 1.14218 0 0 -574.048 PRESSURE: 1249800 -11160.2 -148.846 496.228 -148.846 -11302 -89.8845 476.721 -88.9498 -13574 GPRESSURE: 1249800 541.269 -3.33524 341.524 113.129 724.99 -106.953 377.231 63.8594 -1611.04 PRESSAVG: 1249800 799.503 -82.5748 44.6242 -82.5748 575.806 110.262 12.8418 115.347 -1364.91 GPRESSAVG: 1249800 794.99 -76.8406 44.3542 -93.1576 579.948 103.884 11.6111 118.461 -1368.45 ENERGY: 1249800 6306.3482 12247.1083 5036.0152 268.5730 -113067.4374 987.6331 1.8068 0.0000 35099.3983 -53120.5545 307.5191 -88219.9528 -52937.6330 308.5183 -12012.0731 -114.9265 457671.6311 3.4670 2.1610 SMD 1249900 -12.1264 -11.6469 1.26485 0 0 -582.641 PRESSURE: 1249900 -11311.1 -208.98 40.8624 -208.98 -11658.8 188.278 -0.169516 198.383 -14308.5 GPRESSURE: 1249900 416.593 -201.808 89.6275 86.5444 417.82 88.0271 -81.8916 98.0294 -1961.2 PRESSAVG: 1249900 735.7 15.3256 138.387 15.3256 552.252 51.9657 109.822 57.9496 -1336.28 GPRESSAVG: 1249900 725.695 23.0873 135.473 16.8857 557.642 58.0339 109.699 58.3944 -1320.93 ENERGY: 1249900 6408.9673 12179.0352 5022.7317 234.2930 -113248.2087 1021.9990 3.8532 0.0000 35198.6717 -53178.6576 308.3889 -88377.3293 -52993.5191 308.5954 -12426.1373 -375.5938 457267.4809 -16.1096 -12.5315 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1250000 -12.0545 -11.9757 0.922044 0 0 -558.892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1250000 -10984.8 -98.3666 -150.845 -98.3666 -11423.6 78.7621 -193.149 76.0251 -13736.8 GPRESSURE: 1250000 805.656 -153.616 -92.1428 -66.0078 582.174 77.1913 -260.783 -79.1362 -1584.75 PRESSAVG: 1250000 804.692 -0.137246 96.9457 -0.137246 543.685 74.2488 52.7602 76.9766 -1360.37 GPRESSAVG: 1250000 815.677 -1.67547 96.3512 5.52941 554.86 75.8957 50.9657 70.9739 -1361.9 TIMING: 1250000 CPU: 29068.4, 0.0232695/step Wall: 29068.4, 0.0232696/step, 30.7029 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250000 6315.7954 12235.2994 5043.7290 246.6799 -113602.8978 1349.6619 5.2567 0.0000 35217.1002 -53189.3752 308.5503 -88406.4754 -53001.1935 308.3250 -12048.4168 -65.6406 456346.5783 -3.9991 2.8777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250000 WRITING COORDINATES TO DCD FILE AT STEP 1250000 WRITING COORDINATES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART VELOCITIES SMD 1250100 -11.7894 -11.7304 0.95928 0 0 -561.549 PRESSURE: 1250100 -10943.3 82.9535 90.2481 82.9535 -11498.7 151.957 62.1356 139.721 -13524.5 GPRESSURE: 1250100 1108.18 -38.7558 13.4892 139.14 501.941 116.964 55.4704 158.413 -1268.2 PRESSAVG: 1250100 859.021 -68.2975 -19.309 -68.2975 538.117 39.3914 -58.2809 35.9159 -1429.62 GPRESSAVG: 1250100 860.323 -76.3297 -15.102 -75.6004 525.417 36.7632 -64.8023 34.1794 -1429.12 ENERGY: 1250100 6347.8909 12120.7728 5016.4279 247.6247 -113390.7475 1281.6020 4.9485 0.0000 35209.3039 -53162.1769 308.4820 -88371.4808 -52977.4032 308.4008 -11988.8380 113.9745 456837.4596 -10.8282 -14.4597 SMD 1250200 -12.3208 -11.722 0.526742 0 0 -531.566 PRESSURE: 1250200 -12324.5 -168.209 -225.527 -168.209 -11710.2 223.601 -249.434 215.588 -13828.8 GPRESSURE: 1250200 191.507 -164.908 -111.891 -167.677 527.384 114.681 -90.7639 44.7165 -1444.44 PRESSAVG: 1250200 706.644 27.2527 24.9687 27.2527 606.044 137.693 -0.962239 129.905 -1305.44 GPRESSAVG: 1250200 710.485 28.6859 26.6722 28.6655 607.8 134.914 -3.3273 133.993 -1306.37 ENERGY: 1250200 6413.0782 12150.9259 5044.1241 263.2608 -113032.5343 980.7339 3.7145 0.0000 34978.9532 -53197.7436 306.4638 -88176.6967 -53018.9288 307.9893 -12621.1715 -241.8505 457368.5417 2.4159 3.9729 SMD 1250300 -12.2816 -11.6783 0.897863 0 0 -557.421 PRESSURE: 1250300 -11831.3 -107.832 -286.067 -107.832 -12018.2 -47.3389 -318.183 -49.0532 -13703.4 GPRESSURE: 1250300 319.975 -11.9029 -186.32 -23.009 312.265 -172.343 -86.8837 22.4253 -1357.65 PRESSAVG: 1250300 575.495 -37.789 -8.2423 -37.789 573.064 87.1366 -37.7179 82.1887 -1088.4 GPRESSAVG: 1250300 576.37 -35.0538 -12.5116 -32.8707 575.232 94.3931 -37.2331 76.2298 -1088.18 ENERGY: 1250300 6437.9844 12274.6110 5016.5738 246.8538 -113574.5478 1268.4065 3.3397 0.0000 35090.6992 -53236.0794 307.4429 -88326.7786 -53056.9538 308.3320 -12517.6271 -241.8017 456731.6173 20.0519 21.1413 SMD 1250400 -11.8499 -11.8546 1.03024 0 0 -566.687 PRESSURE: 1250400 -11551 -27.1004 -186.593 -27.1004 -11998.1 19.9636 -219.704 8.91575 -13512.6 GPRESSURE: 1250400 750.267 89.7698 -85.1296 -34.9015 399.008 -169.737 -61.3193 -233.958 -1071.1 PRESSAVG: 1250400 655.635 77.9278 24.8022 77.9278 575.125 53.7293 -8.48105 46.4042 -1292.93 GPRESSAVG: 1250400 642.803 68.5207 17.7981 79.4233 572.292 49.3583 4.09295 45.5745 -1293.65 ENERGY: 1250400 6390.8635 12089.6362 5018.4584 241.9979 -113206.0327 1186.2270 4.2528 0.0000 34990.4788 -53284.1181 306.5648 -88274.5969 -53099.7992 308.6012 -12353.8715 26.0587 456906.9696 -20.7234 -26.1860 SMD 1250500 -12.3806 -11.8111 1.18102 0 0 -577.233 PRESSURE: 1250500 -11736.4 -205.043 -78.4831 -205.043 -11700 52.604 -121.289 47.9148 -13453.9 GPRESSURE: 1250500 718.791 -35.1489 -50.6651 -96.0357 607.686 -7.45897 -156.752 -80.036 -1430.2 PRESSAVG: 1250500 614.476 34.8158 -11.3787 34.8158 491.742 5.73273 -53.9989 2.57179 -1122.71 GPRESSAVG: 1250500 624.191 40.0386 -4.428 27.1084 492.834 9.2732 -54.0716 12.3687 -1128.67 ENERGY: 1250500 6342.8641 12172.7083 5053.3467 260.2304 -113311.3719 1099.0427 6.1430 0.0000 35070.9569 -53306.0797 307.2699 -88377.0366 -53124.1130 307.6464 -12296.7819 -34.5746 457288.3558 -5.4969 -3.8834 SMD 1250600 -11.8396 -11.9438 0.811609 0 0 -551.636 PRESSURE: 1250600 -11052 73.7278 80.7989 73.7278 -11960.9 -62.0891 46.5558 -67.0378 -12878.9 GPRESSURE: 1250600 1017.17 255.498 -63.3295 -39.0745 389.398 48.2236 -88.9287 -17.0437 -996.405 PRESSAVG: 1250600 627.463 161.57 -17.3441 161.57 532.582 25.5804 -60.5229 24.6483 -1117.76 GPRESSAVG: 1250600 626.091 167.659 -25.1444 152.283 534.713 22.0806 -65.1396 22.7895 -1119.91 ENERGY: 1250600 6436.3701 12134.3245 5000.0253 247.6360 -113385.3372 1255.4751 6.9838 0.0000 34984.7874 -53319.7350 306.5149 -88304.5224 -53135.2614 308.5785 -11963.9322 136.7207 456361.5333 14.0936 13.6319 SMD 1250700 -12.3318 -11.6491 0.776584 0 0 -549.272 PRESSURE: 1250700 -11760.2 -111.237 112.004 -111.237 -11812.2 -100.441 75.5823 -105.795 -12613.7 GPRESSURE: 1250700 472.229 -66.0919 -0.680227 -209.219 691.682 91.9208 29.4296 19.6384 -628.125 PRESSAVG: 1250700 707.707 31.4491 -71.1874 31.4491 520.586 -15.2291 -107.525 -20.6311 -1223.92 GPRESSAVG: 1250700 713.674 22.9905 -62.4801 43.5774 512.966 -21.7024 -101.805 -11.918 -1221.73 ENERGY: 1250700 6338.4720 12164.6959 5002.8319 243.1464 -113561.9766 1312.3422 7.1611 0.0000 35161.1377 -53332.1894 308.0600 -88493.3271 -53140.8843 308.2938 -12062.0276 178.5950 455328.6902 1.4589 1.6378 SMD 1250800 -11.7815 -11.6727 0.82803 0 0 -552.916 PRESSURE: 1250800 -11664.3 -15.8355 197.613 -15.8355 -11470.5 -391.339 162.675 -387.169 -12692.8 GPRESSURE: 1250800 728.237 -139.769 111.116 -138.816 694.534 35.9411 49.6701 -152.644 -757.677 PRESSAVG: 1250800 606.781 -5.59427 4.78161 -5.59427 437.222 -81.4346 -30.5075 -82.864 -1159.91 GPRESSAVG: 1250800 607.702 -1.34998 13.2633 -8.78757 440.514 -63.8018 -27.3383 -89.7044 -1159.52 ENERGY: 1250800 6434.4018 12053.8774 4959.3296 227.1097 -113106.5288 991.2503 4.8044 0.0000 35189.9617 -53245.7939 308.3126 -88435.7556 -53063.7724 308.4010 -11942.5386 221.6980 456546.0022 -38.6364 -37.1002 SMD 1250900 -11.7489 -11.3109 0.595262 0 0 -536.813 PRESSURE: 1250900 -11947.3 386.404 -143.75 386.404 -11759.4 -174.856 -172.989 -163.371 -13652.3 GPRESSURE: 1250900 256.608 225.55 2.16693 103.038 269.263 -36.6712 -180.85 -38.3972 -1717.58 PRESSAVG: 1250900 562.789 140.947 -113.448 140.947 545.344 -63.3255 -142.173 -56.845 -1122.84 GPRESSAVG: 1250900 560.518 144.369 -120.411 139.548 548.395 -69.1961 -149.585 -58.3639 -1117.89 ENERGY: 1250900 6484.8501 12193.5303 4990.7654 244.9184 -113226.4375 1099.3486 3.2256 0.0000 34847.1767 -53362.6223 305.3093 -88209.7990 -53171.6833 307.4039 -12452.9586 -397.2350 456552.8396 -4.9010 -2.9931 SMD 1251000 -11.9074 -11.6218 0.362305 0 0 -520.697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1251000 -11675.8 224.182 -381.26 224.182 -11309.3 -361.455 -419.152 -356.122 -13038.2 GPRESSURE: 1251000 688.288 13.8984 -2.97406 69.5477 574.312 -323.269 -26.1757 -236.107 -927.65 PRESSAVG: 1251000 622.755 87.7159 -7.53783 87.7159 576.618 -1.3624 -42.2312 8.91149 -1197.29 GPRESSAVG: 1251000 613.745 90.9059 -9.99192 92.2337 578.817 -11.2679 -36.0425 14.9052 -1196.52 TIMING: 1251000 CPU: 29091.8, 0.0234331/step Wall: 29091.8, 0.0234331/step, 30.9122 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1251000 6342.5264 12238.5129 5054.4452 261.5749 -113064.1370 932.5354 4.2932 0.0000 34898.2055 -53332.0435 305.7564 -88230.2490 -53142.7975 307.4162 -12007.7758 111.6501 456431.6721 0.6932 -1.3180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1251000 WRITING COORDINATES TO DCD FILE AT STEP 1251000 WRITING COORDINATES TO RESTART FILE AT STEP 1251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1251000 FINISHED WRITING RESTART VELOCITIES SMD 1251100 -11.7843 -11.6574 0.841692 0 0 -554.074 PRESSURE: 1251100 -11419.3 -76.3347 87.8769 -76.3347 -11098.5 -52.5322 56.2257 -46.3461 -13548.9 GPRESSURE: 1251100 826.611 138.874 232.269 -63.8136 952.892 31.6495 53.1942 -24.8903 -1524.04 PRESSAVG: 1251100 599.523 127.716 1.38889 127.716 543.856 -64.7368 -34.0963 -62.8255 -1135.19 GPRESSAVG: 1251100 604.535 120.634 10.5468 127.763 544.189 -53.3384 -30.9265 -66.3919 -1139.56 ENERGY: 1251100 6318.2416 12192.5354 4969.4714 244.0751 -113422.4828 1173.6179 4.4626 0.0000 35166.5798 -53353.4991 308.1077 -88520.0789 -53162.7930 307.5422 -12022.2362 85.1546 456045.3171 2.7297 3.0539 SMD 1251200 -11.8873 -11.6733 0.735365 0 0 -546.756 PRESSURE: 1251200 -11734.2 66.5835 351.968 66.5835 -11471.9 105.763 319.474 104.181 -13627.2 GPRESSURE: 1251200 177.937 -8.37408 347.28 25.2868 409.408 -16.8867 237.067 -9.68176 -1716.56 PRESSAVG: 1251200 700.888 133.58 75.417 133.58 700.904 -83.6784 43.2401 -81.4499 -1267.87 GPRESSAVG: 1251200 687.824 140.88 72.0868 144.743 704.302 -97.7432 32.1866 -75.3294 -1265.82 ENERGY: 1251200 6357.5083 12104.7248 4990.2653 252.4803 -113270.0820 1071.4612 4.8830 0.0000 35083.0156 -53405.7437 307.3756 -88488.7593 -53217.8316 307.6414 -12277.7602 -376.4061 457915.0187 44.6397 42.1032 SMD 1251300 -12.1268 -11.5912 0.905884 0 0 -558.673 PRESSURE: 1251300 -11971.8 195.05 252.566 195.05 -11423 -306.605 221.018 -312.027 -13399.2 GPRESSURE: 1251300 146.059 89.7302 293.702 -93.1337 344.566 -270.292 133.716 -11.1443 -1248.49 PRESSAVG: 1251300 619.569 42.1596 169.784 42.1596 559.535 26.9929 133.111 24.7108 -1130.38 GPRESSAVG: 1251300 641.001 38.6526 166.335 24.8164 546.787 32.6353 130.408 22.6748 -1126.41 ENERGY: 1251300 6347.7925 12176.6866 5006.4762 245.4833 -113307.5327 1096.8522 6.6395 0.0000 35006.9793 -53420.6231 306.7094 -88427.6023 -53227.5195 307.5730 -12264.6742 -252.6206 457843.8757 16.2402 20.4600 SMD 1251400 -11.7154 -11.7095 0.816833 0 0 -552.555 PRESSURE: 1251400 -11505.4 190.58 5.41248 190.58 -11585.6 163.571 -34.4806 143.521 -13753.8 GPRESSURE: 1251400 597.934 156.638 73.1449 107.847 453.698 47.2904 113.553 -137.457 -1392.89 PRESSAVG: 1251400 694.865 87.8462 76.2637 87.8462 557.353 -127.853 38.7835 -140.408 -1238.56 GPRESSAVG: 1251400 696.353 84.8488 69.0053 91.3867 562.843 -127.327 42.9841 -135.076 -1245.55 ENERGY: 1251400 6406.6403 12101.5827 4971.6739 254.2235 -113565.1288 1245.2453 7.5501 0.0000 35268.3360 -53309.8770 308.9992 -88578.2130 -53126.8585 308.2056 -12281.5944 -113.7538 456690.5760 4.5519 4.5503 SMD 1251500 -12.1931 -11.4862 0.681641 0 0 -543.231 PRESSURE: 1251500 -12164.4 289.681 77.1161 289.681 -11630.6 -46.5432 40.7234 -66.837 -13787 GPRESSURE: 1251500 178.399 193.208 61.4335 161.045 584.961 32.4723 151.12 5.68479 -1409.16 PRESSAVG: 1251500 651.172 91.8521 43.5979 91.8521 600.431 -80.3626 3.42927 -99.4994 -1185.43 GPRESSAVG: 1251500 641.697 90.4164 40.775 95.2253 601.261 -82.6936 -3.36579 -113.544 -1177.8 ENERGY: 1251500 6373.9168 12138.7221 4985.0463 251.2872 -113371.1281 1170.7157 6.3303 0.0000 35177.2909 -53267.8187 308.2015 -88445.1096 -53080.0499 307.9556 -12527.3542 -215.2676 456395.1550 22.0573 21.7194 SMD 1251600 -12.4486 -11.373 0.911532 0 0 -559.273 PRESSURE: 1251600 -11906.1 388.84 149.701 388.84 -12421.6 -193.08 120.605 -201.207 -14101.5 GPRESSURE: 1251600 360.124 136.02 131.443 158.23 166.339 -66.1749 -133.488 107.447 -1805.55 PRESSAVG: 1251600 717.351 111.942 9.9179 111.942 546.254 -41.2385 -24.5966 -56.8689 -1343.84 GPRESSAVG: 1251600 726.537 108.718 19.3704 122.087 554.444 -37.1248 -17.4402 -50.8307 -1346.31 ENERGY: 1251600 6416.9164 12144.4342 5029.4193 248.6284 -113140.5971 1088.6843 4.2651 0.0000 35033.3465 -53174.9029 306.9404 -88208.2494 -52986.4726 308.6268 -12809.7565 -426.3615 457295.2455 -26.7443 -21.7763 SMD 1251700 -12.2972 -11.6973 0.743738 0 0 -547.685 PRESSURE: 1251700 -11776.9 585.335 280.595 585.335 -11697.8 124.383 253.673 117.027 -13307.2 GPRESSURE: 1251700 671.547 376.736 289.375 464.753 673.57 -19.2942 273.792 -24.0735 -1126.38 PRESSAVG: 1251700 699.548 252.357 182.514 252.357 581.337 82.7896 154.789 76.1464 -1188.34 GPRESSAVG: 1251700 693.229 259.969 176.519 245.493 576.639 84.1345 152.706 71.6561 -1195.31 ENERGY: 1251700 6348.7397 12090.2260 5018.5801 236.6924 -113260.2611 1185.8532 3.5010 0.0000 35358.4416 -53018.2271 309.7887 -88376.6687 -52837.0057 308.8272 -12260.6391 72.9111 456585.8975 30.8480 24.8535 SMD 1251800 -12.1174 -11.8113 0.582407 0 0 -536.545 PRESSURE: 1251800 -11716.9 -104.867 406.437 -104.867 -12003.5 214.289 379.695 209.665 -13451.2 GPRESSURE: 1251800 567.811 -37.9282 230.807 -101.992 215.665 -93.6785 270.067 61.2134 -1286.07 PRESSAVG: 1251800 662.289 161.165 54.9812 161.165 495.309 36.3984 25.2162 32.0581 -1146 GPRESSAVG: 1251800 665.05 150.203 71.1847 161.237 490.152 40.432 15.7429 34.4205 -1144.51 ENERGY: 1251800 6327.7517 12319.7644 5022.0727 242.6537 -113423.8061 1249.3808 3.4647 0.0000 35223.9197 -53034.7983 308.6101 -88258.7180 -52854.2721 309.1341 -12390.5324 -167.5311 457046.8880 3.8649 3.5646 SMD 1251900 -12.0562 -11.7428 0.727177 0 0 -546.673 PRESSURE: 1251900 -11290.8 282.916 -7.84577 282.916 -11004.2 284.206 -32.8013 276.694 -13059.8 GPRESSURE: 1251900 689.896 267.544 65.0128 214.793 734.646 209.058 -54.9828 217.832 -1066.38 PRESSAVG: 1251900 699.683 151.227 99.5372 151.227 585.018 100.684 74.8154 90.5173 -1297.76 GPRESSAVG: 1251900 699.241 161.261 80.0986 152.228 581.237 80.9523 89.7119 92.9026 -1295.49 ENERGY: 1251900 6456.5114 12127.8584 4973.3414 244.3479 -113267.3974 1241.1280 3.1902 0.0000 35029.0502 -53191.9698 306.9028 -88221.0200 -53003.4388 308.8164 -11784.9436 119.3878 456633.2875 -4.3530 -5.0029 SMD 1252000 -12.2169 -11.6444 0.624619 0 0 -539.617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1252000 -11104 44.3204 245.62 44.3204 -11174.3 289.376 219.04 282.481 -12921.7 GPRESSURE: 1252000 857.341 24.3408 131.441 91.602 614.344 243.559 -22.6067 233.864 -992.585 PRESSAVG: 1252000 784.722 126.06 100.174 126.06 474.525 54.2144 76.2182 46.4762 -1261.51 GPRESSAVG: 1252000 782.122 127.172 105.746 120.599 476.58 60.6041 65.65 45.72 -1264.79 TIMING: 1252000 CPU: 29115.2, 0.0233678/step Wall: 29115.2, 0.0233678/step, 30.8196 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1252000 6380.7714 12257.9829 5009.1798 230.8269 -113454.4428 1179.3357 3.9438 0.0000 35192.9870 -53199.4154 308.3391 -88392.4024 -53008.7555 308.1659 -11733.3485 159.6998 455468.9064 -0.7530 -2.0302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1252000 WRITING COORDINATES TO DCD FILE AT STEP 1252000 WRITING COORDINATES TO RESTART FILE AT STEP 1252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1252000 FINISHED WRITING RESTART VELOCITIES SMD 1252100 -12.006 -12.014 0.988041 0 0 -564.937 PRESSURE: 1252100 -11554 -93.0716 -76.5893 -93.0716 -11698.2 257.6 -102.697 253.379 -13363.6 GPRESSURE: 1252100 514.313 129.411 23.4515 56.0015 279.107 64.7104 -73.8734 111.928 -1253.09 PRESSAVG: 1252100 745.457 89.2998 54.6778 89.2998 520.342 124.169 25.4385 122.401 -1259 GPRESSAVG: 1252100 741.171 86.1723 59.6705 91.2857 523.962 136.641 36.4619 110.555 -1253.77 ENERGY: 1252100 6425.7047 12303.3966 4975.0974 247.2825 -113432.5922 1178.8469 3.0680 0.0000 35091.8614 -53207.3347 307.4531 -88299.1961 -53021.5274 308.6648 -12205.2690 -153.2217 455475.4016 2.2677 3.7886 SMD 1252200 -12.1316 -11.502 1.05586 0 0 -569.718 PRESSURE: 1252200 -10704.1 280.959 -214.528 280.959 -11487.8 335.222 -259.958 339.029 -12781.9 GPRESSURE: 1252200 1202.78 103.923 -185.025 104.825 742.623 136.318 -189.488 85.322 -775.788 PRESSAVG: 1252200 703.558 81.3672 -7.37398 81.3672 438.703 79.5821 -45.2558 79.09 -1203.96 GPRESSAVG: 1252200 715.016 81.5587 -13.6505 83.2991 446.502 79.4765 -44.9916 80.5251 -1208.39 ENERGY: 1252200 6354.7256 12179.8705 4995.0873 244.4551 -113587.5576 1390.8333 4.9618 0.0000 35329.2804 -53088.3437 309.5332 -88417.6241 -52896.1000 309.6512 -11657.9066 389.8722 454601.7742 -20.5679 -15.6250 LDB: ============= START OF LOAD BALANCING ============== 29164.3 LDB: ============== END OF LOAD BALANCING =============== 29164.3 SMD 1252300 -12.0434 -11.6903 0.657433 0 0 -542.105 PRESSURE: 1252300 -11794.7 268.344 -48.2981 268.344 -11989 150.558 -87.116 146.356 -13781.1 GPRESSURE: 1252300 596.968 185.797 271.817 204.83 325.974 52.9371 85.4683 50.5182 -1344.12 PRESSAVG: 1252300 749.412 123.327 21.9721 123.327 621.5 158.99 -21.0601 161.516 -1351.78 GPRESSAVG: 1252300 743.65 115.859 29.1197 129.567 617.988 148.792 -25.5206 164.756 -1339.57 ENERGY: 1252300 6447.7510 12041.9158 5023.0709 251.7390 -113169.6523 1157.9885 4.4236 0.0000 35177.0330 -53065.7305 308.1993 -88242.7635 -52880.9455 309.1012 -12521.5899 -140.3926 455165.8519 6.3771 7.3573 LDB: ============= START OF LOAD BALANCING ============== 29166.6 LDB: TIME 29166.7 LOAD: AVG 1.53976 MAX 1.58785 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25751 LDB: TIME 29166.7 LOAD: AVG 1.53976 MAX 1.58785 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25751 LDB: ============== END OF LOAD BALANCING =============== 29166.7 SMD 1252400 -12.1406 -11.553 0.683599 0 0 -543.993 PRESSURE: 1252400 -11508.9 -70.6911 76.168 -70.6911 -12476.6 -199.148 44.7919 -202.858 -13603.2 GPRESSURE: 1252400 736.682 -11.2862 47.5183 -7.06574 135.162 -100.164 16.9535 -23.8331 -1417.88 PRESSAVG: 1252400 750.143 52.8591 85.4421 52.8591 488.487 95.0179 53.106 87.2511 -1258.33 GPRESSAVG: 1252400 757.593 58.4755 73.8904 47.3213 489.766 97.0508 45.0995 99.4215 -1267.73 ENERGY: 1252400 6424.9581 12317.2275 5026.7701 226.2723 -113482.5793 1223.0704 3.5914 0.0000 35159.9436 -53100.7459 308.0496 -88260.6895 -52913.6877 309.1114 -12529.5567 -182.0116 455833.5435 -6.5682 -6.7912 SMD 1252500 -12.8625 -11.1232 0.565495 0 0 -535.856 PRESSURE: 1252500 -11263.1 324.803 13.7753 324.803 -11488.8 331.984 -19.1326 325.127 -13813.4 GPRESSURE: 1252500 768.865 93.1477 235.404 358.233 842.545 312.971 -8.73149 251.826 -1529.07 PRESSAVG: 1252500 713.304 98.256 72.5005 98.256 597.946 90.0215 40.6056 86.5241 -1295.12 GPRESSAVG: 1252500 707.716 100.729 80.8425 99.243 593.965 80.0469 43.6669 87.3906 -1299.61 ENERGY: 1252500 6349.3101 12163.8993 4974.9580 248.8036 -113582.7253 1295.3890 3.9910 0.0000 35378.9473 -53167.4270 309.9683 -88546.3742 -52980.5123 309.3246 -12188.4059 27.4474 455683.6126 5.3777 0.6907 SMD 1252600 -12.3667 -11.2138 0.49197 0 0 -530.817 PRESSURE: 1252600 -11852.9 221.802 -314.683 221.802 -12005.2 -72.5499 -348.611 -73.6883 -13722.9 GPRESSURE: 1252600 679.279 233.159 -101.838 238.625 321.832 -364.435 -214.308 -1.99054 -1472.73 PRESSAVG: 1252600 653.106 105.955 69.4841 105.955 587.269 52.403 33.2497 46.2373 -1267 GPRESSAVG: 1252600 650.945 108.908 66.6812 117.411 580.466 63.9172 33.8492 31.5886 -1265.47 ENERGY: 1252600 6496.0341 12227.8501 5072.1095 239.2203 -113873.4911 1563.6559 3.3112 0.0000 35054.9165 -53216.3935 307.1294 -88271.3100 -53030.3091 308.9650 -12527.0180 -157.2073 455531.6015 -8.8753 -11.3524 SMD 1252700 -11.6887 -11.6695 0.536186 0 0 -533.959 PRESSURE: 1252700 -11490.1 201.394 -38.8719 201.394 -11474 -53.3606 -55.6435 -67.3638 -13031.2 GPRESSURE: 1252700 800.864 254.806 -107.658 297.257 812.804 -179.406 -51.9348 -214.001 -876.377 PRESSAVG: 1252700 716.185 179.817 62.0802 179.817 469.593 83.0079 40.1863 75.7451 -1190.8 GPRESSAVG: 1252700 725.05 175.351 57.1781 175.477 469.938 71.1321 42.1683 89.7337 -1192.37 ENERGY: 1252700 6335.3224 12068.6470 4993.8929 243.5019 -113508.3626 1404.1242 2.9982 0.0000 35220.3520 -53239.5239 308.5788 -88459.8759 -53050.4181 308.0228 -11998.4123 245.7636 456250.4765 -1.6755 0.8721 SMD 1252800 -12.4134 -11.1593 0.550642 0 0 -535.033 PRESSURE: 1252800 -10869 237.127 247.48 237.127 -11849.9 390.674 232.784 382.802 -13406.4 GPRESSURE: 1252800 1006.45 353.588 108.661 187.821 507.495 167.577 193.892 146.187 -1244.96 PRESSAVG: 1252800 720.02 95.6116 139.883 95.6116 464.056 64.6397 118.931 53.2256 -1117.78 GPRESSAVG: 1252800 709.721 97.0754 143.991 85.203 474.295 68.3716 116.694 50.3577 -1121.33 ENERGY: 1252800 6456.1279 12348.4326 5028.3614 233.8523 -113901.0749 1394.6283 2.7571 0.0000 35220.2815 -53216.6336 308.5782 -88436.9152 -53034.4567 308.7399 -12041.7915 89.6599 455423.9167 22.0989 20.8944 SMD 1252900 -12.6456 -11.9307 0.516112 0 0 -532.703 PRESSURE: 1252900 -11108.5 58.2217 324.329 58.2217 -11737.5 399.172 314.278 401.295 -13582.6 GPRESSURE: 1252900 1041.12 57.9137 192.999 83.7038 658.98 362.782 140.037 273.331 -1210.76 PRESSAVG: 1252900 884.176 113.153 75.9476 113.153 428.202 9.35642 64.3475 8.30253 -1339.23 GPRESSAVG: 1252900 888.009 123.298 65.1532 113.903 424.42 11.0914 69.3044 9.71922 -1328.56 ENERGY: 1252900 6379.8154 12253.4034 4986.8708 252.0634 -113558.9225 1232.6244 2.3945 0.0000 35216.8335 -53234.9171 308.5480 -88451.7506 -53042.4652 309.3544 -12142.8478 163.1140 455594.3432 -8.9513 -5.3781 SMD 1253000 -11.922 -11.5575 0.800144 0 0 -552.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1253000 -11008.1 118.39 285.978 118.39 -11270.2 93.1066 275.037 96.1081 -12929.9 GPRESSURE: 1253000 1380.99 246.919 -0.177214 263.603 943.327 269.177 -76.2933 193.861 -769.363 PRESSAVG: 1253000 812.993 173.336 143.388 173.336 473.086 107.504 135.537 113.096 -1285.34 GPRESSAVG: 1253000 823.213 164.868 148.09 175.592 474.846 105.601 132.765 113.327 -1283.24 TIMING: 1253000 CPU: 29138.6, 0.0233777/step Wall: 29138.6, 0.0233777/step, 30.8261 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1253000 6368.8925 12265.8006 4985.2304 261.2333 -113554.2041 1254.4193 2.5750 0.0000 35127.7093 -53288.3437 307.7671 -88416.0529 -53096.2293 307.6034 -11736.0626 518.3183 455797.8790 0.2460 4.9379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1253000 WRITING COORDINATES TO DCD FILE AT STEP 1253000 WRITING COORDINATES TO RESTART FILE AT STEP 1253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1253000 FINISHED WRITING RESTART VELOCITIES SMD 1253100 -12.0957 -11.9083 0.778932 0 0 -551.103 PRESSURE: 1253100 -11816.8 237.718 411.665 237.718 -11089.7 -49.5035 384.539 -54.6811 -12958.6 GPRESSURE: 1253100 769.692 426.441 198.532 191.156 924.465 25.4247 271.463 -250.267 -775.724 PRESSAVG: 1253100 714.462 56.1469 107.816 56.1469 509.232 63.2007 89.6704 59.8786 -1302.88 GPRESSAVG: 1253100 705.025 54.4716 118.991 55.4769 510.133 73.8943 84.847 42.9978 -1304.79 ENERGY: 1253100 6381.7873 12135.5898 5070.6906 230.6662 -113723.7665 1536.7024 4.9772 0.0000 35059.7845 -53303.5685 307.1720 -88363.3530 -53116.0482 307.7728 -11955.0087 306.1446 455289.7469 -26.3956 -29.8787 SMD 1253200 -12.5055 -11.9336 0.72958 0 0 -547.743 PRESSURE: 1253200 -11973.1 207.93 174.363 207.93 -11725.3 9.21214 163.984 2.18649 -13537.5 GPRESSURE: 1253200 367.591 -19.2888 194.864 90.3771 278.808 201.041 151.556 34.9631 -1416.9 PRESSAVG: 1253200 818.466 -19.8645 171.648 -19.8645 560.645 -3.47949 152.682 -6.45154 -1241.66 GPRESSAVG: 1253200 820.144 -20.4036 173.271 -23.6118 560.343 -3.96124 146.627 -11.4464 -1243.98 ENERGY: 1253200 6371.9646 12177.0948 5040.5381 226.1706 -113303.4945 1044.8284 2.4496 0.0000 35178.3532 -53262.0952 308.2109 -88440.4484 -53064.6853 308.4814 -12411.9669 -256.8329 457193.7021 45.8154 45.5008 SMD 1253300 -12.5591 -11.9838 0.597009 0 0 -538.602 PRESSURE: 1253300 -11902.9 224.797 119.54 224.797 -12011.1 -86.198 104.686 -95.8959 -13713 GPRESSURE: 1253300 96.4388 146.414 200.679 11.187 171.294 108.955 -3.62237 132.773 -1646.7 PRESSAVG: 1253300 762.996 -13.3799 67.817 -13.3799 531.949 105.983 56.4304 97.5198 -1256.66 GPRESSAVG: 1253300 762.356 -17.0178 66.7604 -10.1532 533.682 108.671 62.3648 111.742 -1263.47 ENERGY: 1253300 6349.0533 12332.0089 5015.3929 258.6605 -113536.4226 1194.4808 3.4219 0.0000 35182.5171 -53200.8873 308.2473 -88383.4044 -53011.0457 308.3648 -12542.3306 -459.6541 455941.7469 12.7602 10.8559 SMD 1253400 -12.4737 -12.1284 0.738335 0 0 -548.491 PRESSURE: 1253400 -10729 -38.0942 191.207 -38.0942 -10944.3 144.661 180.928 127.651 -13556.2 GPRESSURE: 1253400 1084.22 246.972 45.5476 145.59 1204.98 129.1 154.858 229.638 -1250.61 PRESSAVG: 1253400 748.235 70.7219 123.698 70.7219 596.215 33.9302 110.994 18.7626 -1332.59 GPRESSAVG: 1253400 741.644 82.0524 120.242 66.5091 597.326 29.4977 110.463 14.1642 -1331.43 ENERGY: 1253400 6404.6136 12175.5491 4986.4279 228.8620 -113272.8198 1141.3448 3.2810 0.0000 35073.8291 -53258.9123 307.2951 -88332.7415 -53070.7094 308.3962 -11743.1736 346.1951 456926.5763 3.9538 2.5126 SMD 1253500 -12.2387 -11.8955 0.862286 0 0 -557.172 PRESSURE: 1253500 -11428.6 -229.013 140.826 -229.013 -11698.8 -248.057 127.522 -259.171 -13674.6 GPRESSURE: 1253500 594.637 56.3851 214.095 -165.123 559.354 -110.082 90.3747 -150.653 -1450.28 PRESSAVG: 1253500 732.027 12.1209 122.999 12.1209 524.568 65.6603 106.715 49.642 -1325.49 GPRESSAVG: 1253500 743.084 29.2646 121.694 12.4191 524.593 59.0363 111.63 53.9218 -1314.49 ENERGY: 1253500 6410.8077 12199.0244 4985.8061 239.2254 -113689.0194 1505.3175 2.9976 0.0000 35166.7121 -53179.1286 308.1089 -88345.8407 -52994.1141 308.3278 -12267.3435 -98.7633 456153.8829 -22.9643 -15.6047 SMD 1253600 -12.6188 -11.9091 0.809469 0 0 -553.572 PRESSURE: 1253600 -11314.6 340.198 -336.244 340.198 -11476.9 38.0127 -342.034 32.631 -13326.2 GPRESSURE: 1253600 906.293 -28.0564 -53.0529 272.129 719.375 1.94727 -28.0891 -67.3566 -1230.57 PRESSAVG: 1253600 698.924 71.1467 113.092 71.1467 588.651 132.805 104.994 125.757 -1288.75 GPRESSAVG: 1253600 700.114 57.5538 105.517 68.4449 589.634 130.142 103.289 122.78 -1300.19 ENERGY: 1253600 6372.8557 12290.9362 5011.7080 263.9618 -113645.7822 1296.7951 1.7370 0.0000 35263.1721 -53144.6165 308.9540 -88407.7885 -52960.8461 308.9483 -12039.2247 131.6982 455807.5491 -0.3924 -3.4802 SMD 1253700 -12.6589 -11.859 0.574015 0 0 -537.282 PRESSURE: 1253700 -11837.6 255.048 -18.8033 255.048 -12183.4 -175.314 -23.9903 -183.376 -14300.3 GPRESSURE: 1253700 281.531 394.003 103.285 88.1877 162.003 -77.2068 110.453 -157.46 -2141.42 PRESSAVG: 1253700 801.895 71.2489 63.8675 71.2489 509.461 95.7662 57.2686 85.8712 -1234.5 GPRESSAVG: 1253700 794.001 54.4005 75.9276 77.9843 507.583 103.53 56.5851 87.8407 -1230.57 ENERGY: 1253700 6473.6145 12185.1633 5078.2181 237.9047 -113107.6407 820.0305 2.9402 0.0000 35221.9652 -53087.8040 308.5930 -88309.7692 -52896.5007 309.2279 -12773.7681 -565.9607 456381.1162 25.6200 23.6699 SMD 1253800 -12.5833 -11.8941 0.855992 0 0 -556.943 PRESSURE: 1253800 -11659.9 345.176 -330.84 345.176 -11930.8 196.911 -344.867 193.992 -13398.8 GPRESSURE: 1253800 726.605 87.6903 -231.951 266.322 465.693 103.281 -314.076 149.796 -1250.97 PRESSAVG: 1253800 756.133 19.5593 45.4674 19.5593 601.165 41.08 34.5377 33.6829 -1317.27 GPRESSAVG: 1253800 753.461 19.8733 36.1428 25.4811 603.03 53.2008 41.5724 33.6494 -1313.86 ENERGY: 1253800 6426.8528 12154.9559 5061.6060 260.5062 -113543.7077 1252.3485 3.9522 0.0000 35305.8009 -53077.6852 309.3275 -88383.4861 -52895.5325 309.2757 -12329.8225 -19.5572 454510.7543 13.3418 14.2110 SMD 1253900 -12.0647 -12.2782 0.489947 0 0 -531.58 PRESSURE: 1253900 -11218.4 8.17131 134.506 8.17131 -11480.8 -66.8221 116.373 -78.9287 -12861.6 GPRESSURE: 1253900 1181.89 95.4224 149.379 35.0797 814.337 17.1651 77.3568 -172.552 -705.659 PRESSAVG: 1253900 778.796 90.7408 77.6953 90.7408 444.985 -41.8458 61.5212 -41.1692 -1278.94 GPRESSAVG: 1253900 784.262 101.924 72.9165 80.452 441.567 -56.4505 50.4506 -32.2325 -1280.95 ENERGY: 1253900 6459.8344 12214.3050 4997.3866 229.2253 -113535.7335 1275.5868 4.5138 0.0000 35313.6844 -53041.1972 309.3965 -88354.8816 -52861.9744 309.5613 -11853.5853 430.1877 453456.3523 -18.3849 -18.3735 SMD 1254000 -12.2727 -11.4919 0.957325 0 0 -564.123 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1254000 -11648.6 154.674 189.904 154.674 -11760.4 -134.472 169.741 -133.461 -13679.9 GPRESSURE: 1254000 220.446 -27.477 128.571 -14.7459 307.89 -69.3245 140.783 -84.5909 -1719.47 PRESSAVG: 1254000 794.751 44.7136 -24.1842 44.7136 454.683 66.9041 -45.3987 62.7749 -1191.67 GPRESSAVG: 1254000 790.291 33.7918 -14.045 45.6275 457.247 68.2701 -32.3668 58.8512 -1195.62 TIMING: 1254000 CPU: 29162, 0.0234221/step Wall: 29162, 0.0234221/step, 30.8781 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1254000 6510.5458 12294.2080 5009.2660 230.3682 -112800.7743 858.4922 3.2531 0.0000 34866.6419 -53027.9991 305.4798 -87894.6410 -52842.9352 308.9190 -12362.9441 -397.0458 456099.1206 19.2543 17.3058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1254000 WRITING COORDINATES TO DCD FILE AT STEP 1254000 WRITING COORDINATES TO RESTART FILE AT STEP 1254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1254000 FINISHED WRITING RESTART VELOCITIES SMD 1254100 -12.3749 -11.4187 0.865668 0 0 -557.824 PRESSURE: 1254100 -10695.3 43.3177 470.051 43.3177 -11911.5 -72.9956 447.598 -74.6241 -13255 GPRESSURE: 1254100 1155.75 -30.2617 417.91 26.1138 452.175 -55.7377 403.645 -152.312 -1295.62 PRESSAVG: 1254100 783.983 86.6296 178.292 86.6296 444.256 109.47 155.163 109.062 -1272.42 GPRESSAVG: 1254100 782.195 101.035 174.146 87.082 438.84 113.81 150.327 101.01 -1270.13 ENERGY: 1254100 6477.0865 12143.1957 4979.2070 238.9257 -113274.4502 1176.7358 3.8747 0.0000 35315.5114 -52939.9135 309.4125 -88255.4249 -52757.5679 309.2490 -11953.9150 104.1012 455375.7463 -14.7262 -16.3640 SMD 1254200 -12.2347 -12.2986 0.616881 0 0 -540.608 PRESSURE: 1254200 -10841.7 -90.4483 227.051 -90.4483 -11358.4 -19.5169 210.606 -18.8116 -13388.2 GPRESSURE: 1254200 1188.67 -181.364 85.541 -133.056 864.927 28.856 114.443 -110.375 -1013.78 PRESSAVG: 1254200 819.863 4.51589 33.1618 4.51589 419.715 -64.7269 12.1937 -64.0128 -1270.98 GPRESSAVG: 1254200 828.075 -3.46006 38.658 14.1717 420.999 -65.1913 21.2871 -58.3306 -1271.31 ENERGY: 1254200 6363.1111 12212.4563 4947.0810 264.7841 -113335.0528 1240.6161 3.0853 0.0000 35401.0820 -52902.8368 310.1623 -88303.9188 -52714.7379 308.7937 -11862.7390 346.6041 455839.8503 -10.4660 -7.4132 SMD 1254300 -12.0365 -11.9951 0.796335 0 0 -553.146 PRESSURE: 1254300 -10434.9 -73.7725 255.498 -73.7725 -11668.6 -215.16 247.271 -213.88 -12949.9 GPRESSURE: 1254300 1304.99 -102.381 218.384 -86.4412 858.913 -97.0737 285.495 -166.072 -775.312 PRESSAVG: 1254300 683.694 50.1386 183.154 50.1386 525.961 -23.9314 172.557 -27.211 -1268.27 GPRESSAVG: 1254300 680.176 46.8531 181.073 54.1037 526.403 -29.2567 167.075 -18.8465 -1272.04 ENERGY: 1254300 6413.4166 12185.0331 4965.6778 252.6689 -113610.2726 1499.9062 1.9273 0.0000 35335.1408 -52956.5017 309.5845 -88291.6426 -52773.3365 309.0898 -11684.4624 462.8649 456112.3977 -19.5372 -21.8218 SMD 1254400 -12.3088 -12.0918 0.822491 0 0 -555.032 PRESSURE: 1254400 -11778.1 -134.715 558.954 -134.715 -11731.3 -92.756 557.273 -85.6348 -12889.8 GPRESSURE: 1254400 343.931 -226.164 495.26 -187.635 485.197 38.9694 419.69 5.98004 -1044.24 PRESSAVG: 1254400 657.057 -4.12489 200.26 -4.12489 414.548 -42.2691 194.093 -37.0809 -1059.81 GPRESSAVG: 1254400 660.028 -7.364 211.408 -12.7025 411.675 -33.4117 182.719 -38.2 -1054.45 ENERGY: 1254400 6462.5267 12139.0130 5024.5444 237.9855 -113379.7308 1408.7465 1.7826 0.0000 35247.7029 -52857.4291 308.8185 -88105.1321 -52674.6802 309.6619 -12133.0869 -71.7039 457082.2055 3.9321 5.7507 SMD 1254500 -12.458 -12.1242 0.783326 0 0 -552.381 PRESSURE: 1254500 -11189.4 -205.136 359.55 -205.136 -11877.3 -122.084 356.744 -120.709 -13312.6 GPRESSURE: 1254500 984.669 -43.8329 431.968 -98.5298 386.306 -85.6677 197.399 120.434 -1198.18 PRESSAVG: 1254500 687.898 -64.5609 159.29 -64.5609 408.219 -158.555 157.926 -152.985 -1072.44 GPRESSAVG: 1254500 687.598 -48.3481 140.194 -67.9405 408.881 -162.27 158.813 -157.917 -1071.41 ENERGY: 1254500 6369.3488 12248.9033 5030.6389 267.8456 -113326.4006 1324.5289 1.9426 0.0000 35286.6064 -52796.5862 309.1593 -88083.1926 -52610.5356 309.9318 -12126.4385 57.5980 456952.1115 7.8920 8.3578 SMD 1254600 -12.2816 -12.3793 0.898493 0 0 -560.452 PRESSURE: 1254600 -11881.7 -76.1233 201.65 -76.1233 -12028 -280.022 184.982 -283.145 -13882.3 GPRESSURE: 1254600 833.22 -94.4383 285.513 73.455 566.806 36.3644 90.84 -56.6005 -1569.22 PRESSAVG: 1254600 805.475 -74.8869 252.963 -74.8869 440.296 -120.257 241.461 -121.95 -1264.5 GPRESSAVG: 1254600 804.738 -71.1985 262.327 -77.7916 441.479 -120.014 249.427 -124.734 -1262.83 ENERGY: 1254600 6572.4162 12381.9294 5031.9912 249.5415 -113572.8659 1434.8922 3.6654 0.0000 35223.1973 -52675.2327 308.6037 -87898.4300 -52493.0783 310.5468 -12597.3335 -56.3977 455607.3336 -6.2436 -5.5368 SMD 1254700 -12.2974 -12.0552 0.717592 0 0 -547.953 PRESSURE: 1254700 -10777.4 -537.91 77.2753 -537.91 -11380.7 55.7264 57.0911 61.7964 -12843.5 GPRESSURE: 1254700 1377.46 -321.741 119.902 -346.078 979.397 79.1781 44.3342 -31.2633 -700.042 PRESSAVG: 1254700 783.338 12.9035 256.394 12.9035 394.34 -18.4479 235.194 -17.5441 -1174.76 GPRESSAVG: 1254700 778.647 1.83386 255.628 19.3083 398.329 -22.7626 232.076 -12.7592 -1190.02 ENERGY: 1254700 6345.5734 12353.3130 5050.2642 251.2398 -113490.0923 1450.8722 2.7125 0.0000 35256.1934 -52779.9236 308.8928 -88036.1171 -52593.2525 310.2817 -11667.2087 552.2712 455228.3344 0.9720 -4.3472 SMD 1254800 -12.2789 -12.2793 1.11008 0 0 -575.292 PRESSURE: 1254800 -11026.9 -196.11 -32.3962 -196.11 -11520.4 -147.903 -45.4458 -144.721 -13329.6 GPRESSURE: 1254800 695.465 -210.58 6.91488 -154.353 739.615 -265.837 28.8058 -147.875 -1087.09 PRESSAVG: 1254800 833.05 -47.6972 126.627 -47.6972 496.234 -95.9662 109.09 -94.3259 -1204.63 GPRESSAVG: 1254800 832.026 -52.0491 123.806 -49.6429 487.854 -96.0095 111.724 -99.1104 -1194.21 ENERGY: 1254800 6408.4880 12275.4309 5014.8866 242.4083 -113376.1390 1435.9273 2.5130 0.0000 35245.4703 -52751.0146 308.7989 -87996.4849 -52555.6486 309.9078 -11958.9777 115.9974 456204.6850 41.5523 41.8901 SMD 1254900 -12.2658 -12.2829 1.07565 0 0 -572.969 PRESSURE: 1254900 -11327.5 181.54 98.8269 181.54 -12181.4 218.61 70.715 218.42 -13741 GPRESSURE: 1254900 644.907 13.9804 114.776 123.767 345.077 135.447 136.474 98.7733 -1387.41 PRESSAVG: 1254900 719.326 -37.5283 136.72 -37.5283 456.743 -60.6554 115.887 -55.7493 -1218.77 GPRESSAVG: 1254900 727.026 -40.2489 135.258 -25.0552 458.784 -61.02 110.664 -63.2258 -1224.34 ENERGY: 1254900 6405.1408 12424.1746 4991.5138 253.4377 -113655.7817 1601.9357 4.0793 0.0000 35195.3329 -52780.1668 308.3596 -87975.4998 -52589.8930 309.9088 -12416.6586 -132.4755 455921.4080 -14.2341 -12.8436 SMD 1255000 -12.2854 -12.1779 0.786463 0 0 -552.946 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1255000 -11127.3 -388.741 -140.705 -388.741 -11479.3 185.587 -171.285 189.802 -12507.5 GPRESSURE: 1255000 1083.69 -326.06 -59.5083 -228.397 586.22 106.887 -7.66574 185.672 -687.052 PRESSAVG: 1255000 681.334 -12.6783 137.253 -12.6783 447.301 35.2358 106.145 37.8049 -1148.35 GPRESSAVG: 1255000 678.38 -7.86026 136.195 -22.8107 444.734 38.2986 117.205 47.8374 -1143.85 TIMING: 1255000 CPU: 29185.4, 0.0233646/step Wall: 29185.4, 0.0233646/step, 30.7959 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1255000 6366.4141 12274.3192 5018.8426 274.3473 -113254.2242 1125.2106 3.6506 0.0000 35457.7486 -52733.6913 310.6587 -88191.4398 -52546.0434 309.7720 -11704.6935 327.6202 456121.5821 -6.5701 -6.9112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1255000 WRITING COORDINATES TO DCD FILE AT STEP 1255000 WRITING COORDINATES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART VELOCITIES SMD 1255100 -12.3339 -12.4323 1.03884 0 0 -570.551 PRESSURE: 1255100 -11368.3 102.078 -33.1551 102.078 -11252.6 84.8128 -62.9063 88.1527 -12974.7 GPRESSURE: 1255100 751.1 107.769 -40.0226 2.3824 726.151 -26.465 30.4758 -18.0968 -911.559 PRESSAVG: 1255100 690.731 68.1851 60.8074 68.1851 553.008 38.0458 26.6872 40.0182 -1178.04 GPRESSAVG: 1255100 689.965 68.6024 63.1764 60.1838 555.717 34.3313 19.3544 41.7683 -1178.42 ENERGY: 1255100 6337.7362 12258.9819 4978.0956 278.4950 -113529.6560 1452.0854 4.4405 0.0000 35525.7540 -52694.0672 311.2546 -88219.8213 -52505.5312 310.9507 -11865.1817 188.5640 455244.3539 21.8984 22.4211 SMD 1255200 -12.5713 -12.1844 0.678646 0 0 -545.594 PRESSURE: 1255200 -11389.2 71.9685 409.169 71.9685 -11910.5 347.06 374.077 354.024 -13243.4 GPRESSURE: 1255200 683.904 81.8119 282.891 -111.921 598.417 218.377 126.727 422.096 -1113.98 PRESSAVG: 1255200 728.646 109.219 170.185 109.219 421.982 114.414 138.183 122.836 -1217.44 GPRESSAVG: 1255200 730.322 116.298 160.817 122.508 427.426 118.04 137.572 114.867 -1211.6 ENERGY: 1255200 6381.5743 12168.6397 5029.3316 244.8489 -113285.8021 1353.8220 4.0380 0.0000 35376.6378 -52726.9098 309.9481 -88103.5476 -52541.9384 310.7051 -12181.0390 56.1123 455503.7442 -22.2694 -17.9492 SMD 1255300 -12.3342 -12.516 0.634821 0 0 -542.619 PRESSURE: 1255300 -11370.7 -99.9989 150.905 -99.9989 -11467.7 256.607 129.056 242.853 -13170.3 GPRESSURE: 1255300 994.065 -133.58 -44.6984 -76.0021 627.521 134.595 146.051 274.656 -1247.02 PRESSAVG: 1255300 742.634 -9.01036 175.599 -9.01036 457.605 0.55555 143.645 2.71029 -1144.57 GPRESSAVG: 1255300 745.757 -18.8193 191.787 -10.6276 451.013 -8.29521 135.644 4.40078 -1149.98 ENERGY: 1255300 6341.3179 12219.0718 4970.9988 266.6265 -113439.1972 1391.0565 3.7662 0.0000 35429.5566 -52816.8029 310.4117 -88246.3596 -52629.6872 310.0879 -12002.9032 124.8551 455712.9575 18.5579 15.5980 SMD 1255400 -12.4247 -12.1743 0.840743 0 0 -556.995 PRESSURE: 1255400 -12091.4 214.154 89.217 214.154 -11632.9 154.613 63.4721 151.946 -13297.1 GPRESSURE: 1255400 343.307 276.265 131.066 124.749 589.86 122.235 -8.49136 71.4777 -1207.15 PRESSAVG: 1255400 623.928 19.519 74.7603 19.519 521.68 57.9092 46.1183 50.8093 -1186.8 GPRESSAVG: 1255400 620.392 29.1385 70.3205 13.3948 520.658 66.9739 61.6831 55.0972 -1188.7 ENERGY: 1255400 6359.5168 12392.3140 5027.2667 241.2948 -113235.7067 1215.4890 2.8321 0.0000 35204.7578 -52792.2353 308.4422 -87996.9931 -52606.9305 309.6448 -12340.4504 -91.3292 456187.0369 -13.7298 -15.8847 SMD 1255500 -12.6989 -12.5082 0.83409 0 0 -556.603 PRESSURE: 1255500 -12157.9 23.1236 129.362 23.1236 -11973 38.8471 100.899 36.206 -13318 GPRESSURE: 1255500 343.362 -115.195 217.486 0.158227 570.595 -95.2968 51.8088 81.3223 -1313.16 PRESSAVG: 1255500 616.288 30.0269 120.886 30.0269 450.761 -33.4099 94.469 -39.0147 -1047.39 GPRESSAVG: 1255500 616.223 27.1598 116.831 33.8967 457.541 -38.4245 89.4173 -42.0169 -1043.58 ENERGY: 1255500 6388.6335 12219.5109 5058.6909 257.5132 -113032.8325 1191.3202 2.3557 0.0000 35138.0385 -52776.7695 307.8576 -87914.8080 -52590.8609 309.9737 -12482.9869 -133.0674 456853.8471 6.5535 10.0613 SMD 1255600 -12.6914 -12.0864 1.17235 0 0 -580.174 PRESSURE: 1255600 -11089 -438.605 324.442 -438.605 -11561.7 148.203 288.653 151.696 -12817.8 GPRESSURE: 1255600 1223.1 -152.715 274.315 -25.9415 964.445 248.31 447.942 101.722 -744.337 PRESSAVG: 1255600 716.953 -116.32 69.9035 -116.32 439.416 18.4368 35.7327 23.2932 -1108.6 GPRESSAVG: 1255600 703.058 -108.659 77.077 -112.013 437.596 26.5853 40.9271 36.6318 -1103.66 ENERGY: 1255600 6275.9377 12198.3223 4962.2485 233.3238 -113368.4875 1298.8156 4.7887 0.0000 35530.8754 -52864.1755 311.2994 -88395.0509 -52674.4461 308.9963 -11822.8366 481.0681 455730.9459 15.9239 12.3309 SMD 1255700 -12.3407 -12.1255 0.752751 0 0 -551.09 PRESSURE: 1255700 -11489.6 -328.282 -265.07 -328.282 -11871.6 221.602 -302.465 235.045 -13195 GPRESSURE: 1255700 586.12 -98.5228 -259.128 -39.8509 526.543 254.901 -37.5897 205.108 -1247.34 PRESSAVG: 1255700 668.233 -119.727 -32.28 -119.727 503.671 110.083 -64.736 117.076 -1151.25 GPRESSAVG: 1255700 672.536 -116.57 -33.7848 -122.881 499.227 108.845 -67.4547 99.3406 -1159.71 ENERGY: 1255700 6324.5814 12201.5353 5021.5625 247.1488 -113629.5277 1327.3795 4.5814 0.0000 35554.6700 -52948.0689 311.5079 -88502.7389 -52761.9957 310.1133 -12185.4098 -44.8936 455038.4663 6.8859 4.0182 SMD 1255800 -12.4194 -12.0798 0.973446 0 0 -566.493 PRESSURE: 1255800 -11547.5 -198.211 -143.917 -198.211 -12097.5 -131.707 -180.942 -113.878 -12971.1 GPRESSURE: 1255800 709.687 125.259 -156.171 61.6591 209.011 133.114 -197.98 108.961 -1181.66 PRESSAVG: 1255800 669.659 -161.279 44.3025 -161.279 358.554 66.0067 4.63834 80.7771 -1079.64 GPRESSAVG: 1255800 678.101 -170.481 39.2905 -161.349 355.629 67.756 6.29583 82.175 -1075.97 ENERGY: 1255800 6345.8144 12287.5320 5038.4990 258.7174 -113177.0294 1058.3551 4.6345 0.0000 35273.5952 -52909.8818 309.0453 -88183.4770 -52722.6944 310.1485 -12205.3263 -87.6538 455047.2197 -17.1420 -14.0805 SMD 1255900 -12.4189 -12.0134 0.649449 0 0 -544.052 PRESSURE: 1255900 -11641 -238.474 -111.171 -238.474 -12274.6 -463.606 -147.951 -452.319 -13277.1 GPRESSURE: 1255900 451.496 -100.58 -18.6342 -113.032 67.0123 -414.755 -13.2539 -140.788 -1287.61 PRESSAVG: 1255900 731.431 -37.142 76.5748 -37.142 338.562 -109.184 42.6608 -93.5414 -1054.29 GPRESSAVG: 1255900 734.599 -31.0658 77.9412 -34.9419 345.148 -116.575 40.9743 -79.06 -1061.41 ENERGY: 1255900 6358.2733 12204.9386 5025.6695 250.8165 -113153.3804 1010.4978 2.9146 0.0000 35318.9266 -52981.3436 309.4425 -88300.2702 -52791.0678 309.0304 -12397.5770 -256.3663 455942.9237 5.2350 6.1123 SMD 1256000 -12.0498 -12.0454 0.673817 0 0 -545.814 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1256000 -11041.6 -310.217 -48.0246 -310.217 -11340.7 -400.825 -83.7524 -401.113 -13018.3 GPRESSURE: 1256000 1177.38 42.2067 -118.755 -74.7376 1127.41 -217.498 -18.1797 -339.216 -861.404 PRESSAVG: 1256000 726.023 -86.7045 69.9773 -86.7045 442.18 -102.628 33.2807 -100.097 -1180.65 GPRESSAVG: 1256000 721.975 -90.8184 69.3158 -93.5568 444.196 -87.6698 35.7159 -114.866 -1174.48 TIMING: 1256000 CPU: 29208.7, 0.0233706/step Wall: 29208.7, 0.0233706/step, 30.7973 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1256000 6386.1258 12365.7554 5000.0563 245.6693 -113409.7545 1427.2839 3.1066 0.0000 34983.2236 -52998.5336 306.5012 -87981.7572 -52821.7782 308.6211 -11800.2162 481.1259 454908.4782 -4.1484 -2.7712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1256000 WRITING COORDINATES TO DCD FILE AT STEP 1256000 WRITING COORDINATES TO RESTART FILE AT STEP 1256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1256000 FINISHED WRITING RESTART VELOCITIES SMD 1256100 -12.194 -12.0521 0.680827 0 0 -546.371 PRESSURE: 1256100 -11595.2 -244.664 -65.2302 -244.664 -11335.6 -233.534 -98.523 -243.88 -12980.7 GPRESSURE: 1256100 817.066 101.468 -124.04 -69.016 925.973 -203.214 -238.153 7.13165 -927.546 PRESSAVG: 1256100 750.164 -67.2039 48.7821 -67.2039 410.952 -76.1973 14.9368 -85.7135 -1134.44 GPRESSAVG: 1256100 748.238 -69.1732 57.4507 -63.243 408.246 -88.8072 12.0807 -76.7549 -1129.53 ENERGY: 1256100 6333.3840 12406.7412 5030.6138 240.3853 -113696.1362 1586.3107 4.4130 0.0000 35093.6312 -53000.6570 307.4686 -88094.2882 -52807.8401 309.0175 -11970.4968 271.8312 454520.9023 8.8929 8.9848 SMD 1256200 -12.1393 -11.7453 1.21279 0 0 -583.4 PRESSURE: 1256200 -11776.5 -288.124 -75.8822 -288.124 -11901.6 45.6921 -114.145 38.0564 -13455.4 GPRESSURE: 1256200 394.804 -219.472 9.45782 -267.326 197.57 231.293 11.37 257.94 -1460.81 PRESSAVG: 1256200 688.331 -102.019 -52.5403 -102.019 401.174 -56.4185 -85.535 -66.8634 -1000.03 GPRESSAVG: 1256200 694.514 -91.2937 -58.1916 -107.547 410.22 -57.4414 -86.2237 -67.4098 -1016.47 ENERGY: 1256200 6344.6288 12201.3970 5034.0206 262.8519 -113104.6982 1024.6315 5.2317 0.0000 35158.4429 -53073.4937 308.0364 -88231.9366 -52891.9292 308.8178 -12377.8154 -289.4795 456285.6321 29.8244 29.4226 LDB: ============= START OF LOAD BALANCING ============== 29257.9 LDB: ============== END OF LOAD BALANCING =============== 29257.9 SMD 1256300 -12.1551 -12.2346 0.901154 0 0 -561.818 PRESSURE: 1256300 -11610.3 31.1462 -48.1514 31.1462 -12254.4 300.206 -86.2885 290.071 -13785.4 GPRESSURE: 1256300 454.728 4.11418 -107.325 72.7029 -257.298 234.41 -132.602 248.007 -1541.93 PRESSAVG: 1256300 709.065 -27.4959 41.5785 -27.4959 441.603 -60.8582 1.0215 -66.7816 -1093.04 GPRESSAVG: 1256300 696.371 -42.379 44.8188 -19.5966 436.934 -53.5507 -2.07062 -62.3797 -1082.39 ENERGY: 1256300 6454.4287 12174.9778 4970.9187 255.7974 -113105.8603 958.6923 5.8886 0.0000 35249.1627 -53035.9941 308.8312 -88285.1568 -52849.9164 308.7477 -12550.0301 -448.1668 456216.6582 19.2096 16.9705 LDB: ============= START OF LOAD BALANCING ============== 29260.2 LDB: TIME 29260.2 LOAD: AVG 1.54094 MAX 1.58203 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25914 LDB: TIME 29260.2 LOAD: AVG 1.54094 MAX 1.58203 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25914 LDB: ============== END OF LOAD BALANCING =============== 29260.2 SMD 1256400 -12.4135 -11.8368 0.932853 0 0 -564.09 PRESSURE: 1256400 -11470.9 -202.897 61.0315 -202.897 -11873.1 95.2826 21.9407 100.52 -12649.8 GPRESSURE: 1256400 918.323 -149.934 9.68887 -221.233 399.161 117.304 -36.2481 -63.3795 -517.026 PRESSAVG: 1256400 641.748 -48.6993 19.5209 -48.6993 383.219 -60.938 -22.967 -56.0335 -1011.07 GPRESSAVG: 1256400 653.227 -42.5869 19.7784 -53.8461 382.218 -67.9949 -16.4085 -55.7189 -1010.82 ENERGY: 1256400 6374.5159 12160.3612 5009.6712 257.7496 -112992.6066 939.1879 3.4455 0.0000 35173.3276 -53074.3476 308.1668 -88247.6752 -52889.3416 309.2305 -11997.9282 266.8196 455474.3957 4.6312 8.2078 SMD 1256500 -12.0243 -12.0827 0.706361 0 0 -548.423 PRESSURE: 1256500 -11242.2 -141.29 445.979 -141.29 -11287.2 0.939756 414.754 3.2881 -13636.9 GPRESSURE: 1256500 1020.56 -103.219 185.122 -30.0653 759.126 -9.0272 83.985 59.3598 -1327.93 PRESSAVG: 1256500 655.544 -93.8381 46.9001 -93.8381 491.741 -19.1831 5.77044 -11.3173 -1169.45 GPRESSAVG: 1256500 652.405 -97.6171 42.9256 -95.8009 489.819 -20.9491 6.22134 -10.8625 -1172.99 ENERGY: 1256500 6391.5294 12189.2160 5022.2270 269.1466 -113346.3850 1047.2240 3.0261 0.0000 35227.3711 -53196.6446 308.6403 -88424.0158 -53018.6175 308.8889 -12055.4383 150.5847 454664.7889 -7.3894 -10.2540 SMD 1256600 -12.3769 -11.8136 0.538856 0 0 -536.854 PRESSURE: 1256600 -11917.4 -141.372 328.267 -141.372 -12299.8 -108.485 300.467 -117.764 -13786.7 GPRESSURE: 1256600 452.641 115.969 327.765 -108.204 -62.0275 -7.48297 170.63 -192.615 -1398.08 PRESSAVG: 1256600 675.812 -79.5371 56.4422 -79.5371 540.842 -55.7562 26.8487 -60.8354 -1158.59 GPRESSAVG: 1256600 674.349 -80.3873 58.9734 -61.95 540.38 -53.5342 16.6368 -64.4487 -1156.56 ENERGY: 1256600 6354.7493 12086.0452 4980.4914 253.2191 -113147.6230 878.4884 3.2842 0.0000 35394.9562 -53196.3892 310.1086 -88591.3454 -53008.5952 308.8281 -12667.9953 -335.8232 455380.0201 19.3530 19.3910 SMD 1256700 -12.6307 -11.8966 0.731241 0 0 -550.29 PRESSURE: 1256700 -11179.9 -46.963 27.6185 -46.963 -11159.4 37.4217 7.27779 20.9517 -12724.6 GPRESSURE: 1256700 865.974 -2.02238 58.7946 7.98469 813.078 -39.794 -96.1969 49.0157 -596.87 PRESSAVG: 1256700 748.926 7.31068 167.689 7.31068 413.982 26.275 146 12.3074 -1199.66 GPRESSAVG: 1256700 747.574 8.98284 162.115 -4.55577 419.954 33.9257 140.547 10.422 -1199.4 ENERGY: 1256700 6423.2343 12358.3308 5039.2077 247.5469 -113372.8627 1219.4171 4.3653 0.0000 35003.9666 -53076.7940 306.6830 -88080.7606 -52888.4964 308.3792 -11687.9676 360.7273 454875.6909 -12.2501 -10.6223 SMD 1256800 -12.4435 -12.1126 0.747043 0 0 -551.458 PRESSURE: 1256800 -11670.7 256.022 187.581 256.022 -11384.7 45.3032 167.107 27.6407 -13353 GPRESSURE: 1256800 440.947 148.655 206.561 74.377 843.12 -136.869 44.8361 -133.994 -1157.98 PRESSAVG: 1256800 754.875 -22.7845 129.45 -22.7845 526.717 -13.8476 110.848 -31.2044 -1153.97 GPRESSAVG: 1256800 748.387 -22.3822 140.173 -22.3028 524.954 -23.948 116.418 -26.2691 -1154.06 ENERGY: 1256800 6401.7780 12159.7078 4976.4513 264.5600 -113527.4640 1185.6980 4.5864 0.0000 35342.2195 -53192.4630 309.6465 -88534.6825 -53014.7773 309.0086 -12136.1186 42.0282 455002.9716 42.5422 39.7606 SMD 1256900 -12.4006 -12.1867 0.969293 0 0 -566.969 PRESSURE: 1256900 -11890.5 201.356 199.91 201.356 -11855.4 -81.8449 185.126 -95.0825 -14141.9 GPRESSURE: 1256900 311.002 101.656 140.234 191.003 187.624 -201.36 233.689 -217.696 -1957.18 PRESSAVG: 1256900 712.278 30.5118 128.774 30.5118 562.726 -104.789 111.872 -122.671 -1251.62 GPRESSAVG: 1256900 711.412 28.0091 124.404 31.0483 564.28 -101.438 112.048 -120.925 -1249.15 ENERGY: 1256900 6393.4194 12310.6447 4998.5346 225.9957 -113238.4879 1027.3089 2.7639 0.0000 35084.3494 -53195.4711 307.3872 -88279.8205 -53010.1228 309.0409 -12629.2680 -486.1849 456163.4139 7.7932 8.8469 SMD 1257000 -12.7227 -11.9365 0.991277 0 0 -568.566 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1257000 -11422.8 25.5733 104.678 25.5733 -11541.1 -380.898 94.6348 -390.688 -13010.5 GPRESSURE: 1257000 820.22 -6.90963 205.79 -3.63533 870.006 -330.164 68.7297 -383.377 -906.44 PRESSAVG: 1257000 798.985 88.9404 96.6683 88.9404 492.688 -41.8719 86.8592 -53.4615 -1253.63 GPRESSAVG: 1257000 808.729 81.5183 101.922 85.7397 490.435 -41.2331 84.5152 -54.933 -1253.28 TIMING: 1257000 CPU: 29232.2, 0.0234469/step Wall: 29232.2, 0.0234469/step, 30.8913 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1257000 6380.1105 12177.8972 5024.0842 252.2618 -113637.5260 1502.9006 2.5240 0.0000 35021.9334 -53275.8144 306.8404 -88297.7477 -53091.1437 308.2582 -11991.4503 261.2620 454795.5694 12.6806 15.2957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1257000 WRITING COORDINATES TO DCD FILE AT STEP 1257000 WRITING COORDINATES TO RESTART FILE AT STEP 1257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1257000 FINISHED WRITING RESTART VELOCITIES SMD 1257100 -12.5169 -11.8466 1.24078 0 0 -585.97 PRESSURE: 1257100 -12028.3 202.591 246.135 202.591 -12672.4 -412.769 228.265 -422.27 -13844.7 GPRESSURE: 1257100 74.7059 190.372 290.734 149.811 -245.145 -182.289 169.573 -388.928 -1764.93 PRESSAVG: 1257100 785.847 109.383 47.0743 109.383 454.16 -76.775 35.7034 -84.8677 -1235.88 GPRESSAVG: 1257100 782.501 128.756 45.6239 106.747 453.629 -80.0705 40.4918 -94.073 -1239.22 ENERGY: 1257100 6330.0715 12308.8097 5015.6620 234.1991 -113295.5859 1024.6901 1.9085 0.0000 35028.7225 -53351.5225 306.8999 -88380.2450 -53167.2504 307.5924 -12848.4565 -645.1223 456043.9761 1.3768 -1.0308 SMD 1257200 -12.3216 -12.2025 1.10935 0 0 -576.908 PRESSURE: 1257200 -11956.4 492.671 18.6334 492.671 -11818.3 -57.0996 -8.46837 -54.3913 -13610.7 GPRESSURE: 1257200 512.153 224.158 60.2005 304.122 547.497 45.2933 -195.534 -10.8776 -1412.89 PRESSAVG: 1257200 695.227 118.89 132.335 118.89 496.789 34.5695 108.827 29.817 -1124.49 GPRESSAVG: 1257200 687.413 103.509 129.507 120.913 491.002 32.3422 108.808 36.8739 -1118.7 ENERGY: 1257200 6449.2213 12270.3585 5003.1562 231.3507 -113250.4487 1002.9600 2.0692 0.0000 34989.6619 -53301.6709 306.5577 -88291.3328 -53119.8334 307.9162 -12461.7997 -117.7456 456535.8406 22.5082 19.9060 SMD 1257300 -12.6086 -11.9168 1.06283 0 0 -573.746 PRESSURE: 1257300 -11613.3 150.62 -65.8645 150.62 -11567 200.583 -105.654 199.716 -12612.5 GPRESSURE: 1257300 661.802 72.6233 61.885 -62.1127 745.588 92.436 -0.837393 6.52778 -527.532 PRESSAVG: 1257300 651.625 68.6424 20.6935 68.6424 389.836 17.1751 -13.9017 18.8682 -1139.77 GPRESSAVG: 1257300 656.412 74.9377 12.4972 69.5369 388.119 13.031 -4.43686 19.635 -1145.22 ENERGY: 1257300 6345.3576 12185.5777 5027.4118 242.8019 -113665.6079 1390.8778 4.3638 0.0000 35164.1041 -53305.1133 308.0860 -88469.2174 -53121.4807 307.7869 -11930.9373 293.2862 455365.2741 -32.7705 -33.5644 SMD 1257400 -12.3153 -11.8924 1.04318 0 0 -572.45 PRESSURE: 1257400 -11608.9 119.738 -547.988 119.738 -12136.5 -159.053 -601.003 -158.122 -12944.5 GPRESSURE: 1257400 420.163 83.977 -282.236 78.9823 274.927 -224.568 -281.542 -418.995 -959.317 PRESSAVG: 1257400 603.425 89.6359 -74.5513 89.6359 546.172 38.259 -120.351 39.1067 -1151.96 GPRESSAVG: 1257400 601.969 91.6601 -66.686 81.5798 551.576 52.3533 -124.594 28.0329 -1147.57 ENERGY: 1257400 6362.6030 12245.5793 5003.7781 258.1557 -113675.5175 1308.7753 6.9708 0.0000 35199.6926 -53289.9628 308.3978 -88489.6553 -53107.0388 308.5559 -12229.9707 -88.0756 455749.1457 -0.7878 1.9927 SMD 1257500 -12.2766 -12.0348 1.04444 0 0 -572.607 PRESSURE: 1257500 -11880.2 150.011 43.672 150.011 -11660.2 77.1367 -4.82475 84.8865 -13076.6 GPRESSURE: 1257500 435.575 126.792 149.36 147.757 480.536 168.949 -17.3592 -13.4304 -1087.78 PRESSAVG: 1257500 651.176 117.779 -13.9765 117.779 534.157 -37.9866 -65.0011 -35.5922 -1121.78 GPRESSAVG: 1257500 656.498 112.71 -14.8268 119.503 535.438 -31.3216 -66.0381 -36.3212 -1124.92 ENERGY: 1257500 6323.5091 12250.7450 4926.1396 240.2478 -113518.7983 1038.6007 6.1153 0.0000 35370.0774 -53363.3635 309.8906 -88733.4408 -53175.6773 309.4651 -12205.6525 -57.2239 455435.6976 21.1831 22.3398 SMD 1257600 -12.3165 -11.7001 1.48665 0 0 -603.401 PRESSURE: 1257600 -11660.5 -146.79 -163.168 -146.79 -11247.8 -203.358 -198.416 -196.111 -13163.1 GPRESSURE: 1257600 554.241 -164.954 -84.5986 -130.487 626.361 -62.2425 -178.077 -119.139 -1048.64 PRESSAVG: 1257600 605.63 19.6095 -29.9636 19.6095 507.324 -25.5816 -68.0241 -18.3313 -1093.96 GPRESSAVG: 1257600 615.447 24.7497 -31.4101 29.327 503.724 -31.6097 -67.6469 -1.76515 -1097.32 ENERGY: 1257600 6338.0435 12135.5608 5020.0505 234.4259 -113510.5866 1173.4008 3.9576 0.0000 35279.4242 -53325.7233 309.0964 -88605.1474 -53140.7587 309.0350 -12023.7884 43.9875 454849.2036 6.3310 7.2840 SMD 1257700 -12.1612 -12.06 1.33068 0 0 -592.633 PRESSURE: 1257700 -11778.6 -72.9474 325.603 -72.9474 -11518.3 109.312 300.465 117.227 -13216.7 GPRESSURE: 1257700 696.599 -124.401 248.55 -286.894 391.634 272.991 75.9735 95.8044 -918.289 PRESSAVG: 1257700 715.949 -22.7059 46.6254 -22.7059 456.982 35.899 12.5314 39.5613 -1147.87 GPRESSAVG: 1257700 709.793 -30.4564 44.3855 -30.1489 461.077 33.3279 18.5845 31.6881 -1147.87 ENERGY: 1257700 6343.6422 12264.4859 5043.6936 258.4774 -113187.2655 986.4825 3.7953 0.0000 35026.4582 -53260.2304 306.8800 -88286.6886 -53081.7187 308.0768 -12171.1939 56.6480 455186.9802 8.3553 7.6651 SMD 1257800 -12.3298 -12.2015 0.989165 0 0 -568.975 PRESSURE: 1257800 -12421.7 129.903 29.1295 129.903 -11951.4 136.406 4.59174 152 -13821 GPRESSURE: 1257800 291.455 26.2709 -102.078 -21.4858 297.779 177.227 -103.813 163.531 -1460.1 PRESSAVG: 1257800 694.263 1.81237 14.1149 1.81237 538.913 -12.8814 -6.62195 -2.34452 -1208.32 GPRESSAVG: 1257800 698.653 6.1503 12.5589 8.9368 539.74 -22.1416 -11.1866 -1.28482 -1210.25 ENERGY: 1257800 6484.5924 12142.0353 4938.8445 272.3852 -113263.0240 1112.6384 3.6493 0.0000 35069.8945 -53238.9844 307.2606 -88308.8790 -53062.0148 308.2190 -12731.3622 -290.2898 455202.7178 8.2845 9.3808 SMD 1257900 -12.1344 -12.086 1.06049 0 0 -574 PRESSURE: 1257900 -11885.2 354.3 154.23 354.3 -11059.7 168.831 141.587 177.984 -13341.2 GPRESSURE: 1257900 618.127 182.337 -122.508 147.301 1121.97 150.249 -17.5183 13.7533 -842.936 PRESSAVG: 1257900 702.737 115.933 -12.1985 115.933 567.857 85.7891 -31.1571 97.835 -1268.84 GPRESSAVG: 1257900 704.639 115.04 -12.3303 106.356 562.012 89.7758 -32.045 93.3386 -1267.52 ENERGY: 1257900 6403.6352 12194.3801 5029.4636 253.5635 -113435.4945 1252.8816 2.0857 0.0000 34987.7184 -53311.7662 306.5406 -88299.4847 -53131.6739 307.9741 -12095.3780 299.0542 454569.7025 0.5852 -0.2905 SMD 1258000 -12.3484 -12.0687 0.70636 0 0 -549.465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1258000 -11708 344.143 -142.85 344.143 -11411.2 -231.096 -152.703 -214.288 -13059.5 GPRESSURE: 1258000 852.676 120.724 -298.834 299.272 810.469 -278.259 -71.5507 -203.755 -1172.85 PRESSAVG: 1258000 730.429 88.0196 -49.6869 88.0196 434.572 -14.0696 -60.0862 -5.3903 -1192.85 GPRESSAVG: 1258000 711.498 90.5729 -37.0915 91.6441 441.132 -6.01294 -65.6441 1.80968 -1194.68 TIMING: 1258000 CPU: 29255.4, 0.0232498/step Wall: 29255.4, 0.0232498/step, 30.6251 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1258000 6240.6800 12291.9317 5000.5515 249.1759 -113352.9188 1094.5782 3.2247 0.0000 35225.9292 -53246.8475 308.6277 -88472.7767 -53057.4500 307.8496 -12059.5781 163.4311 454996.5762 -9.2831 -14.0171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1258000 WRITING COORDINATES TO DCD FILE AT STEP 1258000 WRITING COORDINATES TO RESTART FILE AT STEP 1258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1258000 FINISHED WRITING RESTART VELOCITIES SMD 1258100 -12.051 -11.8968 0.745499 0 0 -552.254 PRESSURE: 1258100 -11686.5 -447.415 -62.4028 -447.415 -11954.3 184.068 -74.0173 195.092 -13628.9 GPRESSURE: 1258100 690.486 -277.574 133.221 -486.333 96.6725 114.641 -112.924 69.2913 -1535.79 PRESSAVG: 1258100 779.219 56.9412 -46.615 56.9412 507.273 102.333 -58.7312 117.993 -1264.62 GPRESSAVG: 1258100 783.004 61.2959 -53.3894 62.3742 504.957 99.7361 -55.9395 106.482 -1259.76 ENERGY: 1258100 6400.6144 12144.6402 4968.7227 256.2139 -113318.2234 893.7785 2.4029 0.0000 35381.1539 -53270.6969 309.9877 -88651.8508 -53078.9256 308.6214 -12423.2609 -249.5449 455297.1079 7.2907 9.3997 SMD 1258200 -12.1918 -12.0936 0.967755 0 0 -567.765 PRESSURE: 1258200 -10749.9 77.0722 -134.156 77.0722 -11820.2 132.047 -141.611 139.935 -12696.2 GPRESSURE: 1258200 1132.62 -68.0166 -69.2908 160.379 267.115 -27.4775 20.0011 -74.244 -907.204 PRESSAVG: 1258200 763.097 63.4835 32.9825 63.4835 434.102 21.6815 24.6445 30.2022 -1096.73 GPRESSAVG: 1258200 767.277 45.8631 32.9287 63.2384 438.028 30.1814 20.3657 36.2419 -1105.17 ENERGY: 1258200 6392.4000 12193.0963 4975.9679 245.1456 -113226.8483 1101.4825 2.7627 0.0000 35023.9906 -53292.0028 306.8584 -88315.9934 -53111.1741 309.1653 -11755.4372 164.1777 455588.6350 33.4906 33.3791 SMD 1258300 -12.2955 -12.0423 0.442657 0 0 -531.352 PRESSURE: 1258300 -11444.4 -83.7674 13.2999 -83.7674 -11678.4 78.8968 -3.46385 82.1894 -13391.5 GPRESSURE: 1258300 564.697 51.8158 65.8998 36.7576 507.604 122.957 -2.114 -110.376 -1187.43 PRESSAVG: 1258300 667.716 82.8682 -102.217 82.8682 385.577 -18.4525 -114.103 -13.7096 -1151.17 GPRESSAVG: 1258300 673.784 90.2605 -103.644 70.711 381.632 -31.6558 -107.523 -13.4423 -1145.65 ENERGY: 1258300 6363.0532 12188.4379 5028.1208 247.6158 -113647.0481 1122.4155 2.4035 0.0000 35391.3434 -53303.6580 310.0769 -88695.0014 -53116.9210 308.9153 -12171.4318 -38.3768 454520.8959 -32.6248 -30.0771 SMD 1258400 -12.7738 -11.9206 1.3123 0 0 -591.843 PRESSURE: 1258400 -11301 303.581 -15.1641 303.581 -11951 62.4531 -42.5866 64.1662 -13749.2 GPRESSURE: 1258400 746.218 379.841 -82.2708 223.964 709.505 190.768 -170.986 261.494 -1217.12 PRESSAVG: 1258400 755.573 133.354 1.57832 133.354 498.846 107.829 -18.528 110.369 -1201.09 GPRESSAVG: 1258400 758.252 126.053 -5.40513 149.147 503.003 118.188 -22.8559 115.19 -1194.71 ENERGY: 1258400 6346.9354 12190.7751 5016.9372 263.8027 -113713.3100 1345.2425 3.2485 0.0000 35250.6824 -53295.6862 308.8446 -88546.3686 -53106.1712 308.9310 -12333.7391 79.5330 454453.3146 17.7754 22.1809 SMD 1258500 -12.4438 -12.1852 0.785238 0 0 -555.293 PRESSURE: 1258500 -11639.3 147.782 96.9848 147.782 -11709.4 161.551 60.2159 177.909 -13407.6 GPRESSURE: 1258500 666.368 84.194 158.493 38.6386 974.837 129.514 110.509 46.1627 -837.904 PRESSAVG: 1258500 777.697 126.128 82.1893 126.128 466.399 78.7602 52.5345 87.0845 -1195.19 GPRESSAVG: 1258500 767.382 133.716 94.8232 108.358 465.292 69.4399 45.0569 88.0367 -1187.7 ENERGY: 1258500 6351.5819 12217.5444 5001.5037 235.6510 -113710.5591 1453.6005 4.8609 0.0000 35082.3187 -53363.4979 307.3695 -88445.8166 -53180.7962 308.4321 -12252.1007 267.7669 454156.8775 16.3019 14.9921 SMD 1258600 -12.5086 -12.1741 0.953196 0 0 -567.032 PRESSURE: 1258600 -12306 -46.3913 165.366 -46.3913 -12482.9 201.989 127.261 217.268 -13610.9 GPRESSURE: 1258600 322.803 -25.9973 177.797 16.0991 29.6459 -7.20865 155.105 66.2964 -1296.02 PRESSAVG: 1258600 568.493 75.7539 89.3689 75.7539 522.123 95.2941 52.0745 111.093 -1160.44 GPRESSAVG: 1258600 574.783 77.4392 75.9662 80.9058 514.565 96.9049 75.0634 104.607 -1174.05 ENERGY: 1258600 6422.9152 12221.0223 5016.7688 243.3086 -113285.0422 978.6342 4.5154 0.0000 35155.9276 -53241.9500 308.0144 -88397.8777 -53065.2989 308.0824 -12799.9114 -314.5229 456491.7203 -23.2732 -28.2355 SMD 1258700 -12.3285 -11.4416 0.980524 0 0 -569 PRESSURE: 1258700 -10988.5 -208.31 249.623 -208.31 -12117.1 447.476 215.973 456.259 -13225.8 GPRESSURE: 1258700 889.459 -173.621 225.038 -203.555 389.308 348.598 207.681 82.8785 -911.845 PRESSAVG: 1258700 602.961 52.8057 132.84 52.8057 460.414 -6.26298 99.261 4.08738 -1042.91 GPRESSAVG: 1258700 596.68 46.7595 141.451 63.1849 466.056 -2.81049 88.2235 -0.521051 -1039.67 ENERGY: 1258700 6328.6031 12193.5217 5021.3033 249.2803 -113347.8419 1279.8128 5.7773 0.0000 34993.5011 -53276.0423 306.5913 -88269.5434 -53091.1758 307.2635 -12110.4530 122.3076 455944.5447 6.8210 7.6885 SMD 1258800 -12.2108 -12.1362 0.793014 0 0 -556.041 PRESSURE: 1258800 -11340.9 134.934 -78.7632 134.934 -11768.3 -41.5302 -103.1 -30.6841 -12600.5 GPRESSURE: 1258800 938.202 328.862 -84.9296 147.948 292.676 -105.99 -219.6 -58.7383 -887.309 PRESSAVG: 1258800 625.68 97.5692 18.0747 97.5692 316.44 51.699 -6.9893 63.9669 -918.374 GPRESSAVG: 1258800 626.244 103.885 19.7679 90.8737 318.35 47.7452 -19.5651 58.6025 -927.655 ENERGY: 1258800 6360.1613 12133.8203 5011.8955 241.7495 -113387.9802 1237.8313 4.9723 0.0000 35162.7956 -53234.7544 308.0745 -88397.5500 -53049.2546 307.7848 -11903.2489 114.5231 455524.1692 7.9153 5.6465 SMD 1258900 -12.4981 -11.8476 0.648125 0 0 -546.044 PRESSURE: 1258900 -11933.9 146.744 -185.848 146.744 -11889 401.972 -206.168 407.954 -13143.3 GPRESSURE: 1258900 564.379 123.972 44.0034 26.657 610.39 69.8789 14.1899 192.4 -1070.49 PRESSAVG: 1258900 705.348 50.5068 -34.5137 50.5068 372.708 39.7045 -54.4929 44.4045 -1107.99 GPRESSAVG: 1258900 704.048 51.2297 -33.6233 57.6314 369.498 47.3535 -44.2854 55.4129 -1104.55 ENERGY: 1258900 6404.7104 12137.2583 4987.4048 270.8734 -113719.5834 1438.4351 7.4593 0.0000 35232.7784 -53240.6638 308.6877 -88473.4422 -53059.5978 309.2180 -12322.0267 34.7587 455522.1811 -9.9771 -10.3339 SMD 1259000 -12.8911 -11.1077 1.10252 0 0 -577.685 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1259000 -11901.5 1.35722 -164.593 1.35722 -11747.4 111.503 -188.887 117.753 -13176.4 GPRESSURE: 1259000 155.273 -142.078 -170.244 62.8783 297.864 8.66233 -99.2271 44.6589 -1225.06 PRESSAVG: 1259000 745.754 70.0178 -9.80527 70.0178 333.687 85.6458 -31.4376 91.3921 -1038.25 GPRESSAVG: 1259000 756.646 62.289 -3.39105 65.8116 338.424 78.1165 -40.3072 88.7105 -1039.88 TIMING: 1259000 CPU: 29278.8, 0.0233148/step Wall: 29278.8, 0.0233148/step, 30.7043 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1259000 6388.3084 12311.8400 5000.4245 261.8118 -113625.5196 1240.1757 6.3369 0.0000 35116.1173 -53300.5050 307.6656 -88416.6223 -53108.6979 309.1916 -12275.1269 -257.3075 455881.9637 13.7302 18.3953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1259000 WRITING COORDINATES TO DCD FILE AT STEP 1259000 WRITING COORDINATES TO RESTART FILE AT STEP 1259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1259000 FINISHED WRITING RESTART VELOCITIES SMD 1259100 -13.0122 -11.158 1.3929 0 0 -597.93 PRESSURE: 1259100 -11501.8 -208.187 139.686 -208.187 -11372.1 -90.4677 116.96 -84.94 -12688.6 GPRESSURE: 1259100 807.039 -72.785 -91.7621 -87.4321 943.021 75.757 -21.5537 -61.2651 -672.235 PRESSAVG: 1259100 680.237 -38.7498 -81.6119 -38.7498 342.197 109.027 -105.888 115.226 -994.306 GPRESSAVG: 1259100 669.444 -29.0916 -91.1797 -42.3669 346.625 114.911 -94.9254 118.08 -988.188 ENERGY: 1259100 6410.4430 12274.2760 4990.0428 251.8416 -113844.1532 1551.6311 5.0108 0.0000 35043.2961 -53317.6117 307.0276 -88360.9077 -53132.8164 308.2600 -11854.1810 359.2749 455590.6877 9.3760 9.2936 SMD 1259200 -12.6954 -11.6374 0.996154 0 0 -570.433 PRESSURE: 1259200 -11935.4 -29.7357 -88.4128 -29.7357 -11838.8 -26.6941 -111.714 -23.2868 -12700.3 GPRESSURE: 1259200 801.196 19.8238 -84.7159 -70.3954 723.582 -14.7079 -8.79865 27.9511 -523.908 PRESSAVG: 1259200 685.909 -13.4453 55.0076 -13.4453 324.335 28.5832 28.0423 34.086 -1073.83 GPRESSAVG: 1259200 688.481 -12.8322 54.2266 -5.96661 319.004 25.8467 23.6947 27.4583 -1072.98 ENERGY: 1259200 6457.2417 12250.5204 4959.7853 258.0219 -113753.6711 1455.0861 4.3154 0.0000 35038.0888 -53330.6114 306.9819 -88368.7002 -53145.5572 308.9988 -12158.1640 333.6235 455972.1999 -21.1964 -21.8323 SMD 1259300 -12.0843 -11.7526 1.03482 0 0 -573.189 PRESSURE: 1259300 -11872.7 117.612 -83.4762 117.612 -11779.4 284.754 -109.451 287.589 -12823.2 GPRESSURE: 1259300 550.371 158.771 -91.7043 -0.476658 342.987 197.292 81.994 46.336 -922.703 PRESSAVG: 1259300 633.764 45.7103 -2.33346 45.7103 410.301 104.183 -23.0272 106.579 -1017.73 GPRESSAVG: 1259300 632.465 43.2438 -5.04752 45.0291 407.817 97.1718 -25.2687 108.595 -1022.19 ENERGY: 1259300 6271.4233 12208.7630 4975.3664 246.4777 -113446.8736 1022.0415 3.9825 0.0000 35419.9532 -53298.8660 310.3276 -88718.8192 -53106.3689 308.1280 -12158.4027 -9.7814 456181.0310 8.7768 6.0313 SMD 1259400 -11.9343 -11.604 0.815666 0 0 -558.032 PRESSURE: 1259400 -11430.9 -126.265 243.692 -126.265 -11854.8 122.581 222.618 127.168 -12753.1 GPRESSURE: 1259400 801.646 27.2246 412.273 -58.4955 361.583 -81.1947 237.267 207.228 -1007.78 PRESSAVG: 1259400 649.647 -5.96902 115.802 -5.96902 353.881 109.823 90.4354 112.026 -1037.59 GPRESSAVG: 1259400 647.337 -6.05443 114.87 -3.11643 354.448 104.399 91.7477 113.481 -1038.24 ENERGY: 1259400 6425.7157 12260.5451 5015.9866 252.0613 -113731.4163 1419.7903 3.1073 0.0000 35100.1981 -53254.0119 307.5261 -88354.2100 -53073.3053 308.6198 -12012.9692 51.8179 454828.2100 -11.3530 -12.1529 SMD 1259500 -11.9645 -11.6616 0.680674 0 0 -548.723 PRESSURE: 1259500 -11705.3 -205.308 66.8647 -205.308 -11849.7 61.2952 37.4915 62.4284 -13505.9 GPRESSURE: 1259500 824.287 -85.9749 76.2467 -82.216 605.838 -77.7388 41.3509 -47.6543 -1291.66 PRESSAVG: 1259500 728.554 -105.794 32.0825 -105.794 439.618 112.367 4.40889 113.331 -1107.04 GPRESSAVG: 1259500 737.347 -101.495 43.8514 -100.196 435.139 123.907 -5.3667 120.305 -1099.73 ENERGY: 1259500 6482.8369 12108.4582 5020.9021 227.4732 -114017.9697 1477.9833 3.7328 0.0000 35488.7129 -53207.8703 310.9300 -88696.5831 -53018.7162 309.3013 -12353.6499 46.1539 454983.2415 20.3758 24.2525 SMD 1259600 -12.1751 -12.1337 0.459418 0 0 -533.419 PRESSURE: 1259600 -11253.1 -165.732 0.952474 -165.732 -11545.4 457.181 -17.4101 454.971 -12788.5 GPRESSURE: 1259600 914.386 64.0643 -41.4314 -114.683 728.537 376.016 -122.124 396.821 -840.569 PRESSAVG: 1259600 639.763 1.71766 66.6901 1.71766 467.909 56.1879 42.7247 55.492 -1073 GPRESSAVG: 1259600 638.214 0.752782 57.6328 -3.56824 471.213 44.3453 55.3592 56.0607 -1082.37 ENERGY: 1259600 6303.9688 12361.2641 5028.1935 264.3093 -113621.5337 1157.6505 3.4894 0.0000 35360.7309 -53141.9271 309.8087 -88502.6580 -52953.8239 309.8424 -11862.3739 267.4514 455118.8962 11.5568 9.0207 SMD 1259700 -12.0604 -11.948 0.608042 0 0 -543.815 PRESSURE: 1259700 -11881.4 -108.266 283.033 -108.266 -12361.8 21.5926 261.033 21.0261 -13661.2 GPRESSURE: 1259700 336.512 -50.4578 145.531 -32.4397 132.452 260.401 291.216 31.2752 -1624.53 PRESSAVG: 1259700 673.252 62.1452 45.8916 62.1452 464.345 145.983 26.4885 142.508 -1095.18 GPRESSAVG: 1259700 672.964 60.6847 43.5094 57.5516 461.414 156.419 22.7865 124.78 -1095.22 ENERGY: 1259700 6400.8795 12291.6893 4975.4008 252.7010 -113876.2979 1366.1733 4.0809 0.0000 35391.3552 -53194.0180 310.0770 -88585.3731 -53004.8234 309.2654 -12634.7981 -385.1897 456045.5111 14.1397 13.0542 SMD 1259800 -12.0826 -12.2081 0.747606 0 0 -553.581 PRESSURE: 1259800 -11041.8 261.964 154.689 261.964 -11506.5 343.786 143.429 336.341 -13507.7 GPRESSURE: 1259800 1248.95 279.506 227.338 298.796 885.049 206.647 102.35 270.784 -1257.17 PRESSAVG: 1259800 716.582 77.583 -36.3717 77.583 384.384 63.4287 -58.3699 60.1662 -1168.75 GPRESSAVG: 1259800 715.242 77.9419 -36.216 80.7397 386.199 67.7624 -55.0393 69.6232 -1166.38 ENERGY: 1259800 6396.1745 12279.1540 5031.2740 261.5346 -113861.2941 1563.4083 3.9508 0.0000 35046.9795 -53278.8184 307.0598 -88325.7978 -53092.7044 308.7842 -12018.6763 292.2780 455548.5403 -22.5958 -21.6462 SMD 1259900 -12.3738 -12.0266 0.533067 0 0 -538.745 PRESSURE: 1259900 -11598.3 125.39 -290.151 125.39 -11289.5 282.556 -328.062 287.743 -13066.8 GPRESSURE: 1259900 568.792 172.396 -129.062 140.155 677.308 -11.3209 -243.323 195.561 -1170.66 PRESSAVG: 1259900 679.052 48.5217 -70.8098 48.5217 507.569 109.765 -100.742 110.504 -1166.27 GPRESSAVG: 1259900 675.646 36.9365 -65.8516 39.7728 503.857 103.63 -94.8731 117.5 -1172.38 ENERGY: 1259900 6354.0881 12168.6485 5053.0592 264.0573 -113366.0745 1185.9741 5.4325 0.0000 35055.8206 -53278.9942 307.1373 -88334.8148 -53094.3304 307.9887 -11984.8577 25.1479 456336.8219 6.7841 2.3732 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1260000 -11.9845 -11.9338 0.539413 0 0 -539.255 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1260000 -11357.3 247.896 145.798 247.896 -11593.2 294.754 101.555 305.849 -13144.6 GPRESSURE: 1260000 810.246 231.343 -36.4695 182.864 649.193 160.441 -45.2058 82.7686 -1014.87 PRESSAVG: 1260000 640.127 99.2689 13.8376 99.2689 478.129 214.452 -24.785 223.785 -1202.34 GPRESSAVG: 1260000 648.299 108.564 13.8782 112.7 471.996 214.625 -37.5151 229.649 -1191.06 TIMING: 1260000 CPU: 29302.1, 0.0233404/step Wall: 29302.1, 0.0233404/step, 30.7315 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260000 6438.6981 12254.4960 4983.5008 252.7831 -113385.3105 1262.7588 5.2364 0.0000 34943.4422 -53244.3950 306.1527 -88187.8372 -53071.8151 307.5952 -12031.6924 148.1905 455429.5741 -28.0288 -23.5876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1260000 WRITING COORDINATES TO DCD FILE AT STEP 1260000 WRITING COORDINATES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART VELOCITIES SMD 1260100 -12.074 -11.8209 0.131731 0 0 -510.999 PRESSURE: 1260100 -11658.2 325.583 -138.034 325.583 -11951.6 224.906 -183.111 228.677 -12381.5 GPRESSURE: 1260100 526.69 275.924 -15.0574 152.436 276.282 122.063 -117.212 247.255 -803.349 PRESSAVG: 1260100 657.107 148.748 6.25123 148.748 425.14 212.118 -38.8049 223.652 -1029.68 GPRESSAVG: 1260100 657.724 148.955 4.19196 135.415 438.463 216.02 -35.2593 221.401 -1035.08 ENERGY: 1260100 6306.1986 12397.0347 5024.4361 253.1216 -113445.6664 1250.8490 5.6656 0.0000 35006.7777 -53201.5831 306.7076 -88208.3608 -53015.0917 308.3568 -11997.0675 -0.1256 456987.6613 17.5219 20.3671 SMD 1260200 -12.4493 -11.5709 0.53106 0 0 -538.814 PRESSURE: 1260200 -11643.2 289.833 -129.731 289.833 -12054.3 36.4814 -160.823 40.7792 -12416.5 GPRESSURE: 1260200 430.496 249.988 -4.51033 121.51 98.7716 189.206 -75.3786 42.9101 -790.852 PRESSAVG: 1260200 618.287 71.2879 -16.9751 71.2879 405.626 222.402 -56.1099 226.117 -1072.34 GPRESSAVG: 1260200 620.327 76.9089 -16.9049 76.0469 402.074 212.332 -46.6729 223.339 -1077.73 ENERGY: 1260200 6250.2177 12401.3188 5016.9289 243.3391 -113706.9543 1348.2423 3.8741 0.0000 35187.1976 -53255.8358 308.2883 -88443.0334 -53069.2701 307.8044 -12037.9972 -87.1946 455838.6343 -16.1427 -18.4430 LDB: ============= START OF LOAD BALANCING ============== 29351.2 LDB: ============== END OF LOAD BALANCING =============== 29351.2 SMD 1260300 -12.2349 -11.7637 0.779748 0 0 -556.162 PRESSURE: 1260300 -12514 -245.216 -250.172 -245.216 -12605 227.807 -291.22 235.98 -13532.3 GPRESSURE: 1260300 125.574 41.3009 -137.438 -74.5558 -31.7338 323.938 53.8515 278.287 -1520.34 PRESSAVG: 1260300 728.566 65.0042 32.9087 65.0042 418.908 162.613 -2.65095 165.444 -1142.51 GPRESSAVG: 1260300 725.976 68.7632 28.5984 68.3141 420.067 174.524 -11.9237 166.279 -1135.52 ENERGY: 1260300 6379.8204 12222.6901 5016.8063 227.9023 -113435.9286 1099.4045 4.4900 0.0000 35212.1518 -53272.6633 308.5070 -88484.8151 -53085.7171 308.6008 -12883.7727 -475.4987 456545.7354 1.6555 3.5081 LDB: ============= START OF LOAD BALANCING ============== 29353.5 LDB: TIME 29353.5 LOAD: AVG 1.54233 MAX 1.61873 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2621 LDB: TIME 29353.5 LOAD: AVG 1.54233 MAX 1.61873 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2621 LDB: ============== END OF LOAD BALANCING =============== 29353.5 SMD 1260400 -12.0548 -11.7991 1.27909 0 0 -590.925 PRESSURE: 1260400 -11679.7 -415.652 -31.7662 -415.652 -11498.4 243.704 -71.8102 249.276 -12493.8 GPRESSURE: 1260400 1019.76 -267.293 108.658 -293.567 964.373 23.6154 -17.5249 197.727 -571.649 PRESSAVG: 1260400 728.692 80.6941 104.063 80.6941 323.321 108.369 59.5964 113.885 -1107.14 GPRESSAVG: 1260400 728.023 79.0761 110.192 84.7371 333.756 102.524 53.477 121.029 -1108.22 ENERGY: 1260400 6376.2889 12216.2355 4955.7048 243.8826 -113543.8552 1330.3291 5.9782 0.0000 35054.9427 -53360.4933 307.1296 -88415.4361 -53181.6625 307.1360 -11890.6288 470.8279 454221.8147 -18.3764 -15.4803 SMD 1260500 -12.0229 -11.6211 1.06882 0 0 -576.386 PRESSURE: 1260500 -11690.3 -6.46634 9.97467 -6.46634 -11956.4 246.121 -16.6185 256.578 -13305.3 GPRESSURE: 1260500 694.68 66.8257 -32.6812 32.2345 340.587 113.505 17.9678 99.9083 -1431.12 PRESSAVG: 1260500 554.088 -29.6488 -33.8702 -29.6488 418.199 78.9282 -63.8787 89.2228 -976.632 GPRESSAVG: 1260500 549.321 -39.964 -41.0234 -32.6294 407.712 89.0372 -60.6132 70.8419 -982.898 ENERGY: 1260500 6458.5304 12126.5269 4969.2444 260.7237 -113317.3921 1183.5576 4.6810 0.0000 34989.7160 -53324.4122 306.5581 -88314.1281 -53144.0908 308.1130 -12317.3620 -131.9515 454872.3992 -1.4482 -8.6216 SMD 1260600 -12.8105 -11.4949 1.02136 0 0 -573.157 PRESSURE: 1260600 -11457.1 -372.751 161.189 -372.751 -11793.5 -35.1921 128.763 -23.2364 -13211.5 GPRESSURE: 1260600 678.607 -285.354 -35.9844 -40.9065 389.589 -71.6764 103.53 92.5711 -1078.99 PRESSAVG: 1260600 635.461 -36.6705 90.6761 -36.6705 494.737 144.501 61.8611 156.277 -1156.14 GPRESSAVG: 1260600 632.77 -42.8389 84.0408 -25.4703 501.741 139.722 63.3213 170.33 -1148.98 ENERGY: 1260600 6369.4947 12128.1339 4982.9418 251.6543 -113574.2945 1361.6087 4.2787 0.0000 35148.3401 -53327.8422 307.9479 -88476.1823 -53145.1395 308.2976 -12154.0199 -3.5973 455460.8378 -8.6487 -4.8230 SMD 1260700 -12.4093 -11.6147 0.446152 0 0 -533.262 PRESSURE: 1260700 -11715.1 -82.7402 -34.1648 -82.7402 -12071.1 137.465 -64.8483 127.468 -13442.1 GPRESSURE: 1260700 499.031 19.7754 -93.5284 -89.8417 -0.250696 -35.833 -44.6231 124.79 -1498.99 PRESSAVG: 1260700 580.195 77.3643 1.41912 77.3643 355.034 85.1675 -32.1226 81.2034 -994.223 GPRESSAVG: 1260700 586.835 76.4394 12.9474 57.2463 351.611 82.5081 -27.5589 68.4002 -988.621 ENERGY: 1260700 6370.8483 12144.3881 5004.1828 228.2987 -112995.4854 1028.1511 4.1586 0.0000 34943.2853 -53272.1725 306.1513 -88215.4578 -53085.7992 307.4541 -12409.4130 -333.4022 456679.1390 -19.6645 -16.7251 SMD 1260800 -12.0384 -11.7838 0.585893 0 0 -543.04 PRESSURE: 1260800 -11545 43.8536 301.585 43.8536 -11878.1 -167.246 271.224 -175.556 -13202.5 GPRESSURE: 1260800 671.18 -36.3748 276.926 119.016 690.008 -176.103 73.9129 -232.957 -1181.62 PRESSAVG: 1260800 767.118 30.1466 146.66 30.1466 468.293 55.4532 117.912 43.4518 -1211.95 GPRESSAVG: 1260800 771.085 37.2293 141.984 39.6777 473.059 50.2682 111.919 52.9504 -1218.5 ENERGY: 1260800 6425.3509 12160.6085 5018.3766 238.0918 -113378.9345 1258.4196 4.7269 0.0000 34997.0223 -53276.3379 306.6221 -88273.3601 -53096.2187 307.5812 -12208.5336 59.8573 455201.3181 7.8188 8.5485 SMD 1260900 -11.9587 -11.3852 0.709138 0 0 -551.673 PRESSURE: 1260900 -11725.8 201.41 82.4461 201.41 -12471.6 309.085 51.928 318.043 -13176.4 GPRESSURE: 1260900 718.351 -36.9348 105.825 171.936 145.09 53.172 -58.7778 134.467 -1230.05 PRESSAVG: 1260900 736.973 80.2309 40.5052 80.2309 423.919 -17.5044 10.6073 -16.4443 -1158.62 GPRESSAVG: 1260900 730.838 78.214 43.1638 79.8193 411.106 -13.2641 15.3472 -16.0095 -1151.61 ENERGY: 1260900 6346.9686 12319.8559 4948.8101 252.0858 -113328.8782 1082.2326 3.5201 0.0000 34902.7964 -53472.6086 305.7966 -88375.4050 -53287.0367 307.5921 -12457.9224 -122.2042 455680.0341 0.7580 -3.2224 SMD 1261000 -11.9739 -11.5285 1.29726 0 0 -592.605 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1261000 -11427.6 -58.8552 -93.9622 -58.8552 -11866.5 288.625 -133.564 296.516 -13282.1 GPRESSURE: 1261000 961.766 -49.7382 37.2455 -44.5956 425.81 21.9021 18.6181 127.21 -1049.59 PRESSAVG: 1261000 732.776 5.62983 138.737 5.62983 514.92 102.291 105.172 109.765 -1238.07 GPRESSAVG: 1261000 737.111 5.66714 144.023 4.33247 516.266 95.5153 102.09 103.665 -1247.68 TIMING: 1261000 CPU: 29325.5, 0.0233537/step Wall: 29325.5, 0.0233537/step, 30.7426 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1261000 6337.1922 12245.5932 4916.8305 247.8189 -113800.0812 1492.8336 4.5448 0.0000 35111.7738 -53443.4942 307.6275 -88555.2680 -53257.8871 308.0416 -12192.0858 112.6629 456235.7615 3.2081 1.8987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1261000 WRITING COORDINATES TO DCD FILE AT STEP 1261000 WRITING COORDINATES TO RESTART FILE AT STEP 1261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1261000 FINISHED WRITING RESTART VELOCITIES SMD 1261100 -12.2033 -11.8971 0.769823 0 0 -556.028 PRESSURE: 1261100 -11869.3 176.576 403.404 176.576 -11945.5 190.195 372.084 201.282 -13557.2 GPRESSURE: 1261100 393.76 293.066 202.555 147.461 260.545 22.0242 263.49 107.841 -1443.94 PRESSAVG: 1261100 749.784 -30.9272 -31.8283 -30.9272 562.981 118.34 -67.131 127.576 -1295.33 GPRESSAVG: 1261100 739.738 -31.0701 -35.5119 -29.1564 559.789 125.212 -64.7339 121.773 -1291.86 ENERGY: 1261100 6400.0003 12193.3998 4980.2364 261.7435 -113689.2794 1346.7580 3.8566 0.0000 35106.8517 -53396.4331 307.5844 -88503.2848 -53214.8459 308.9180 -12457.3537 -263.2129 457121.4687 5.8099 2.5569 SMD 1261200 -12.6168 -11.5646 0.492495 0 0 -536.829 PRESSURE: 1261200 -11086.9 -168.853 175.612 -168.853 -10881.9 434.567 136.056 444.546 -13267.7 GPRESSURE: 1261200 1047 -68.305 165.743 -94.5397 1044.76 374.064 84.8593 261.123 -1040.05 PRESSAVG: 1261200 648.904 -0.934605 -53.9536 -0.934605 435.728 189.701 -88.561 201.884 -1175.53 GPRESSAVG: 1261200 660.156 5.96454 -56.3545 -10.636 429.018 197.426 -92.2565 216.457 -1176.96 ENERGY: 1261200 6315.1795 12232.1120 4996.3568 237.3411 -113843.1484 1508.1114 5.5406 0.0000 35160.7732 -53387.7338 308.0568 -88548.5070 -53197.3712 308.5786 -11745.5177 350.5713 456681.6849 -30.2978 -29.2615 SMD 1261300 -12.1169 -11.9678 1.01665 0 0 -573.316 PRESSURE: 1261300 -11423.2 -28.3605 -230.679 -28.3605 -11919.4 287.693 -269.657 291.985 -13280.5 GPRESSURE: 1261300 715.804 88.2419 1.2101 94.4189 309.416 227.463 -40.7713 188.027 -1249.85 PRESSAVG: 1261300 705.313 15.4351 1.27185 15.4351 436.182 217.311 -36.8702 226.785 -1154.66 GPRESSAVG: 1261300 691.343 11.925 13.286 17.1475 458.478 205.469 -23.4693 221.047 -1157.29 ENERGY: 1261300 6318.5588 12225.0129 4948.3504 238.3256 -113747.4283 1481.0157 5.3236 0.0000 35133.5148 -53397.3265 307.8180 -88530.8413 -53216.0575 307.6905 -12207.6802 -74.8780 456804.8591 -4.3886 -2.4914 SMD 1261400 -12.5083 -11.639 0.76636 0 0 -555.996 PRESSURE: 1261400 -11672.5 23.0031 27.2585 23.0031 -11546 90.0043 -11.72 92.511 -12988.8 GPRESSURE: 1261400 866.559 49.4254 0.463135 35.1855 637.116 177.082 -31.8411 173.151 -1012.79 PRESSAVG: 1261400 583.643 -64.9655 71.0805 -64.9655 487.966 142.298 32.6576 142.201 -1084.61 GPRESSAVG: 1261400 593.174 -62.6502 55.3844 -63.6842 482.255 148.865 26.6881 146.567 -1083.4 ENERGY: 1261400 6396.2639 12256.4380 4967.4598 243.5700 -113808.8056 1535.7922 5.3213 0.0000 34991.0845 -53412.8760 306.5701 -88403.9604 -53232.6926 308.1552 -12069.0938 163.6288 456076.5594 -4.3350 -2.6575 SMD 1261500 -11.9871 -11.5887 0.866662 0 0 -563.034 PRESSURE: 1261500 -11827 160.007 -84.682 160.007 -12042.4 317.05 -124.386 320.988 -13607.1 GPRESSURE: 1261500 831.158 212.038 65.182 -8.76683 284.719 298.303 4.40572 352.836 -1296.49 PRESSAVG: 1261500 764.097 38.6791 148.373 38.6791 440.516 222.281 109.426 224.678 -1267.76 GPRESSAVG: 1261500 770.282 40.1083 145.203 43.9095 436.916 226.78 98.7705 215.098 -1270.91 ENERGY: 1261500 6417.8469 12234.8277 4941.6163 250.0568 -113651.5719 1217.7253 5.0924 0.0000 35260.0459 -53324.3607 308.9266 -88584.4066 -53142.8178 308.0644 -12492.1781 -60.2054 456032.5055 -21.0501 -21.2386 SMD 1261600 -12.1291 -11.8447 1.50121 0 0 -607.191 PRESSURE: 1261600 -11541.8 256.441 59.7247 256.441 -11897.5 159.466 24.5198 160.854 -13055.2 GPRESSURE: 1261600 985.815 258.585 147.08 273.678 650.666 85.3134 210.852 -56.7056 -826.024 PRESSAVG: 1261600 677.05 105.815 17.8896 105.815 537.75 176.915 -15.4301 175.465 -1252.91 GPRESSAVG: 1261600 672.352 110.899 28.8384 112.871 535.826 177.485 -10.0794 179.025 -1247.48 ENERGY: 1261600 6309.0757 12220.6594 4960.5918 237.9093 -113554.8429 1437.7995 3.6355 0.0000 34993.9892 -53391.1825 306.5956 -88385.1717 -53202.5731 308.6017 -12164.8280 270.1525 455347.8805 -12.7027 -13.1013 SMD 1261700 -12.0578 -11.6907 1.03868 0 0 -575.125 PRESSURE: 1261700 -11877.7 72.9034 107.416 72.9034 -11631.7 270.309 72.9416 267.359 -13206.4 GPRESSURE: 1261700 800.004 201.934 37.4597 40.9524 696.012 104.769 -47.3329 133.349 -1292.28 PRESSAVG: 1261700 739.958 108.909 21.9051 108.909 455.133 116.188 -11.6109 116.834 -1269.81 GPRESSAVG: 1261700 733.251 107.214 17.9224 98.6859 457.212 114.127 -7.91409 113.576 -1277.9 ENERGY: 1261700 6370.3751 12234.3718 4989.3316 237.4638 -113582.4230 1370.1371 3.7778 0.0000 35062.0811 -53314.8848 307.1921 -88376.9658 -53133.7774 307.8254 -12238.5876 67.9118 455889.7946 -24.9064 -29.1440 SMD 1261800 -12.026 -12.0064 1.09254 0 0 -578.936 PRESSURE: 1261800 -11787.6 79.7467 70.2386 79.7467 -12034.5 101.691 35.8924 102.986 -13687.3 GPRESSURE: 1261800 334.919 339.846 -18.7545 284.989 36.5378 108.546 -92.3097 -28.4975 -1874.13 PRESSAVG: 1261800 824.362 70.5139 -26.6749 70.5139 448.046 116.538 -61.3166 117.835 -1258.24 GPRESSAVG: 1261800 819.542 66.1246 -22.8119 77.9045 445.827 119.232 -71.4958 118.79 -1258.48 ENERGY: 1261800 6363.3639 12264.1270 4978.4326 251.5213 -113234.6691 1113.8049 3.7303 0.0000 34970.4438 -53289.2453 306.3893 -88259.6892 -53102.4733 308.4111 -12503.1445 -500.8905 456373.1255 4.7241 2.2949 SMD 1261900 -12.1764 -11.4877 0.88256 0 0 -564.417 PRESSURE: 1261900 -11014.9 -40.9798 -147.444 -40.9798 -11481.5 -4.40676 -189.152 5.7856 -13144.5 GPRESSURE: 1261900 1056.64 138.72 50.7271 11.3473 544.154 170.372 -89.5392 -54.3264 -921.404 PRESSAVG: 1261900 679.097 -30.7331 -95.3775 -30.7331 448.853 65.1224 -136.745 71.7946 -1162.85 GPRESSAVG: 1261900 688.89 -29.742 -103.122 -41.2722 443.518 55.8872 -126.667 78.5802 -1161.51 ENERGY: 1261900 6401.4841 12196.5875 4981.3183 239.7259 -113605.3638 1293.8987 4.5814 0.0000 35239.4404 -53248.3275 308.7461 -88487.7680 -53059.8663 308.7222 -11880.2993 226.4642 454570.0038 -11.6338 -9.6994 SMD 1262000 -12.4447 -11.4024 0.664533 0 0 -549.338 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1262000 -11269.8 41.0852 -192.986 41.0852 -11463.4 -70.1606 -233.651 -65.5178 -13273.2 GPRESSURE: 1262000 680.701 -8.55291 -29.997 159.338 505.014 -149.618 -145.264 61.4421 -1068.27 PRESSAVG: 1262000 509.934 54.2084 5.82426 54.2084 529.696 52.7387 -35.113 60.6398 -1087.35 GPRESSAVG: 1262000 503.658 40.5564 10.2388 61.3815 530.777 52.6944 -36.4571 63.0055 -1076.48 TIMING: 1262000 CPU: 29348.9, 0.023409/step Wall: 29348.9, 0.023409/step, 30.8088 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1262000 6524.0377 12131.5641 4970.8692 244.4317 -113168.7523 1041.0201 4.1641 0.0000 35060.7267 -53191.9386 307.1803 -88252.6653 -53009.2590 309.4549 -12002.1324 39.1490 456141.3021 -15.9079 -14.0142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1262000 WRITING COORDINATES TO DCD FILE AT STEP 1262000 WRITING COORDINATES TO RESTART FILE AT STEP 1262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1262000 FINISHED WRITING RESTART VELOCITIES SMD 1262100 -12.3736 -11.5184 0.571343 0 0 -542.933 PRESSURE: 1262100 -11635 277.628 -43.0776 277.628 -11205 -75.7285 -91.8051 -65.6853 -13054.2 GPRESSURE: 1262100 729.954 140.628 -28.0384 246.494 1026.13 -137.879 -60.4955 21.2182 -899.143 PRESSAVG: 1262100 561.667 38.3299 7.77857 38.3299 560.725 155.336 -36.6056 161.602 -1140.99 GPRESSAVG: 1262100 565.436 56.1033 7.86595 32.2813 567.33 153.937 -39.4379 139.731 -1143.27 ENERGY: 1262100 6427.8366 12176.6564 4919.6640 232.3525 -113506.9142 1295.7115 5.7076 0.0000 35246.6440 -53202.3416 308.8092 -88448.9856 -53017.8739 308.4312 -11964.7357 285.6460 454487.5884 -6.1989 -3.5005 SMD 1262200 -11.9509 -12.0794 0.956075 0 0 -569.733 PRESSURE: 1262200 -11767.3 -87.4156 234.012 -87.4156 -11447.2 -39.4339 202.038 -40.9848 -13903.8 GPRESSURE: 1262200 663.369 -92.8324 413.311 -67.3276 444.087 -31.3576 404.167 117.609 -1645.02 PRESSAVG: 1262200 570.891 -18.5341 59.1186 -18.5341 621.638 61.9378 15.9711 69.4509 -1148.31 GPRESSAVG: 1262200 569.348 -25.9028 55.0454 -8.14532 613.55 66.5797 17.9059 80.8751 -1151.15 ENERGY: 1262200 6425.7058 12136.0979 4949.7536 238.6912 -113264.2440 1080.7492 3.9170 0.0000 35311.8013 -53117.5280 309.3800 -88429.3292 -52932.7276 309.2091 -12372.7427 -179.1885 456009.3608 14.7391 10.5831 SMD 1262300 -12.5244 -11.64 1.27663 0 0 -592.074 PRESSURE: 1262300 -11399.6 -310.056 -100.392 -310.056 -11389.8 302.92 -129.746 309.983 -13492.4 GPRESSURE: 1262300 800.183 -126.094 43.0433 -182.263 591.367 -45.2716 -150.822 116.769 -1276.2 PRESSAVG: 1262300 680.906 -166.733 -48.9222 -166.733 582.067 76.0845 -81.4012 80.772 -1297.85 GPRESSAVG: 1262300 682.728 -160.15 -38.8721 -169.365 576.832 67.288 -84.6716 97.1724 -1300.17 ENERGY: 1262300 6348.0298 12212.2280 5009.3301 240.0001 -113199.5843 1206.9125 2.4749 0.0000 35087.7042 -53092.9048 307.4166 -88180.6090 -52901.1501 309.0623 -12093.9655 38.4510 455749.5155 -11.6258 -13.5380 SMD 1262400 -12.8221 -11.4495 1.23345 0 0 -589.144 PRESSURE: 1262400 -10739.5 -256.345 -79.2225 -256.345 -11380.8 108.339 -112.289 106.782 -13191.4 GPRESSURE: 1262400 1096.54 58.5199 9.50907 -79.7532 729.917 127.909 -93.1558 315.399 -1072.31 PRESSAVG: 1262400 634.149 -150.159 -5.82123 -150.159 584.107 47.8647 -34.7256 51.8445 -1255.27 GPRESSAVG: 1262400 627.04 -146.293 -6.34531 -156.312 590.701 54.0439 -28.9334 37.8519 -1254.91 ENERGY: 1262400 6365.6978 12154.1677 4941.7418 252.2018 -113110.7579 1045.9662 2.8779 0.0000 35245.1654 -53102.9392 308.7962 -88348.1046 -52920.4113 308.1722 -11770.5373 251.3824 455762.1161 -12.3378 -12.3895 SMD 1262500 -12.3241 -11.9661 0.937566 0 0 -568.655 PRESSURE: 1262500 -11249 -459.218 164.341 -459.218 -11231.2 -52.6151 117.603 -58.4986 -14397.5 GPRESSURE: 1262500 626.26 -131.12 139.594 -217.997 377.668 123.271 -14.9974 136.828 -1966.5 PRESSAVG: 1262500 666.031 -101.928 -5.86385 -101.928 613.708 9.12418 -47.8864 4.46665 -1268.59 GPRESSAVG: 1262500 671.852 -108.426 -13.6228 -100.188 610.832 7.14481 -50.3086 7.97488 -1266.18 ENERGY: 1262500 6430.4669 12193.6851 4963.6518 270.2917 -113152.5250 1052.2724 5.0895 0.0000 35104.9171 -53132.1506 307.5675 -88237.0677 -52949.4893 308.1472 -12292.5618 -320.8573 455661.0536 3.7167 5.5025 SMD 1262600 -12.1876 -11.8157 0.910228 0 0 -566.826 PRESSURE: 1262600 -11136.7 -404.1 166.96 -404.1 -11336.6 -255.311 122.421 -266.754 -13293.5 GPRESSURE: 1262600 897.825 -238.729 87.3043 -167.683 712.298 -122.405 -47.6086 -215.551 -1081.34 PRESSAVG: 1262600 658.207 -20.6216 68.4783 -20.6216 612.855 -98.1544 23.0134 -108.74 -1341.54 GPRESSAVG: 1262600 656.724 -23.5315 75.1758 -20.5654 619.185 -97.2664 28.1505 -115.741 -1340.87 ENERGY: 1262600 6455.0434 12215.9854 5020.1443 237.3721 -113432.4441 1327.7078 5.3431 0.0000 34995.5903 -53175.2576 306.6096 -88170.8479 -52998.4323 308.7103 -11922.2356 176.2621 454821.6044 -23.4917 -21.6530 SMD 1262700 -12.2672 -11.6047 1.16039 0 0 -584.276 PRESSURE: 1262700 -11617 -399.124 134.23 -399.124 -11672.9 -128.355 96.7946 -134.015 -14063.9 GPRESSURE: 1262700 593.622 -238.263 103.995 -207.469 501.476 -66.359 75.1858 -75.1578 -1496.88 PRESSAVG: 1262700 709.775 -98.1701 162.357 -98.1701 449.391 -67.7986 118.846 -76.4397 -1155.05 GPRESSAVG: 1262700 716.083 -89.4218 163.643 -98.5428 453.5 -71.3853 116.131 -67.1438 -1153.63 ENERGY: 1262700 6406.3685 12146.1321 4969.2742 259.9588 -113285.5678 1074.1598 4.3047 0.0000 35178.1962 -53247.1735 308.2095 -88425.3697 -53059.1730 308.7436 -12451.2415 -133.9273 455482.1756 1.3723 5.3162 SMD 1262800 -12.227 -11.8653 1.19082 0 0 -586.46 PRESSURE: 1262800 -11890.4 -197.011 182.691 -197.011 -11882.9 123.676 153.013 120.453 -13219.6 GPRESSURE: 1262800 695.788 -242.821 22.672 -117.53 541.949 223.483 139.11 196.32 -603.597 PRESSAVG: 1262800 654.617 -55.2088 106.932 -55.2088 658.161 -26.3378 73.3021 -31.8592 -1256.93 GPRESSAVG: 1262800 655.113 -57.6334 106.567 -55.297 652.944 -23.676 75.5264 -38.8002 -1257.35 ENERGY: 1262800 6445.1533 12137.5189 4988.9175 252.8091 -113434.3815 1307.3361 2.8120 0.0000 35041.0008 -53258.8339 307.0075 -88299.8347 -53082.2607 309.0584 -12330.9794 211.3801 454294.0971 18.6152 16.9023 SMD 1262900 -12.6268 -11.9399 0.860096 0 0 -563.551 PRESSURE: 1262900 -12296.7 98.182 185.464 98.182 -12101.5 -129.425 162.57 -136.327 -13901.4 GPRESSURE: 1262900 285.556 268.388 58.6144 -3.17617 60.4443 -126.708 5.32257 30.9186 -1430.61 PRESSAVG: 1262900 564.15 -61.0037 61.915 -61.0037 573.909 -13.0904 34.5387 -17.0572 -1219.65 GPRESSAVG: 1262900 562.013 -62.5312 50.2659 -61.3231 568.735 -11.4985 28.5967 -10.3091 -1216.7 ENERGY: 1262900 6539.5987 12202.3409 4992.4821 246.9635 -113274.7569 992.9187 1.7838 0.0000 35062.7135 -53235.9558 307.1977 -88298.6693 -53054.2770 308.6659 -12766.5358 -361.5353 455122.6185 -27.1975 -28.6513 SMD 1263000 -12.4279 -11.7455 1.02779 0 0 -575.271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1263000 -11742.9 -277.446 250.147 -277.446 -11683.4 -148.532 228.449 -159.066 -13193 GPRESSURE: 1263000 610.124 -260.801 81.9928 -214.642 491.115 -207.051 298.275 -141.109 -1128.21 PRESSAVG: 1263000 686.54 -5.48139 108.203 -5.48139 562.015 14.0433 87.6174 4.62795 -1227.33 GPRESSAVG: 1263000 682.501 -3.70425 116.578 -3.44678 558.924 10.6137 83.7054 6.97363 -1230.59 TIMING: 1263000 CPU: 29372.3, 0.023465/step Wall: 29372.3, 0.023465/step, 30.876 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1263000 6452.3856 12147.2041 5035.2753 247.1670 -113366.3659 1099.7588 2.1992 0.0000 35137.9812 -53244.3948 307.8571 -88382.3759 -53058.4224 308.4069 -12206.4110 -8.9898 455134.5287 7.0752 3.6124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1263000 WRITING COORDINATES TO DCD FILE AT STEP 1263000 WRITING COORDINATES TO RESTART FILE AT STEP 1263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1263000 FINISHED WRITING RESTART VELOCITIES SMD 1263100 -12.3893 -11.9026 1.0355 0 0 -575.877 PRESSURE: 1263100 -11185.1 -42.3618 281.132 -42.3618 -11294.5 -269.435 259.66 -279.219 -12729.3 GPRESSURE: 1263100 889.395 83.3554 303.964 -36.2328 631.988 -103.976 89.6957 -135.603 -902.452 PRESSAVG: 1263100 652.333 -18.0456 84.0668 -18.0456 471.985 4.10157 62.6463 -7.03379 -1138.32 GPRESSAVG: 1263100 652.038 -21.1305 89.1509 -23.4881 483.367 8.10139 70.3532 -8.91009 -1145.37 ENERGY: 1263100 6358.3371 12232.8336 4929.0588 238.3276 -113410.0792 1177.6825 2.9817 0.0000 35159.8416 -53311.0161 308.0487 -88470.8577 -53127.0243 308.6367 -11736.2831 206.3102 454782.9525 -4.6671 -3.3208 SMD 1263200 -12.3888 -11.9756 0.923652 0 0 -568.175 PRESSURE: 1263200 -11690.5 -154.431 301.457 -154.431 -11868.8 16.3526 283.256 12.2576 -14030.6 GPRESSURE: 1263200 594.32 -178.667 216.703 -99.8695 229.878 74.3125 106.536 46.7448 -1627.91 PRESSAVG: 1263200 732.979 -76.4191 82.6781 -76.4191 542.919 43.9735 62.5249 40.5252 -1251.88 GPRESSAVG: 1263200 738.871 -74.0171 77.9362 -71.7163 543.462 45.6555 61.322 35.8733 -1241.4 ENERGY: 1263200 6453.7366 12242.4602 4873.3219 264.4473 -113482.0087 1248.5269 2.0447 0.0000 35074.9274 -53322.5438 307.3047 -88397.4711 -53141.8779 308.8514 -12529.9756 -267.9037 455325.4253 8.0055 13.6459 SMD 1263300 -12.1193 -12.1911 1.33133 0 0 -596.57 PRESSURE: 1263300 -12001.7 109.266 -28.8801 109.266 -12091.8 45.8288 -51.5861 48.0791 -13945.9 GPRESSURE: 1263300 426.285 -52.1653 -12.545 -61.9257 196.199 127.076 -205.798 209.652 -1355.34 PRESSAVG: 1263300 655.924 -39.8001 182.293 -39.8001 549.575 76.0418 163.583 76.1113 -1170.11 GPRESSAVG: 1263300 652.724 -50.4886 183.135 -40.5178 546.616 81.7091 156.355 70.6615 -1165.71 ENERGY: 1263300 6456.2709 12146.4843 4963.8731 249.4570 -113341.7616 1146.5359 3.0078 0.0000 35097.1554 -53278.9770 307.4994 -88376.1324 -53091.7950 307.4558 -12679.7850 -244.2866 456137.2107 11.7963 11.2097 SMD 1263400 -12.2672 -12.1746 1.12631 0 0 -582.395 PRESSURE: 1263400 -11477.8 -315.233 -18.0097 -315.233 -11752.9 183.556 -38.3914 200.731 -13387.9 GPRESSURE: 1263400 957.392 -189.17 -63.4361 -300.137 727.589 99.5353 -2.10476 179.419 -952.999 PRESSAVG: 1263400 725.916 -48.6505 25.1897 -48.6505 439.448 -18.0474 4.43592 -4.14652 -1195.57 GPRESSAVG: 1263400 719.494 -47.648 26.5179 -58.1043 440.236 -12.2977 10.8228 0.539072 -1200.63 ENERGY: 1263400 6433.0711 12090.4452 4971.0532 258.3572 -113329.5307 1106.4782 2.4810 0.0000 35251.5822 -53216.0627 308.8524 -88467.6449 -53028.5839 308.3629 -12206.1818 243.9941 455773.0728 -10.0672 -13.6321 SMD 1263500 -12.1814 -12.2341 1.22812 0 0 -589.538 PRESSURE: 1263500 -11483.2 -132.24 -379.517 -132.24 -12189.6 20.4669 -398.598 18.644 -13336.2 GPRESSURE: 1263500 744.647 -80.6967 -183.123 95.2158 540.471 53.5999 -29.9816 -94.6086 -1029.65 PRESSAVG: 1263500 657.66 -146.667 -19.6056 -146.667 510.277 -105.633 -36.5639 -103.41 -1217.7 GPRESSAVG: 1263500 657.918 -149.818 -22.588 -132.44 510.66 -120.524 -38.1105 -92.668 -1221.1 ENERGY: 1263500 6406.9735 12192.0229 4933.1101 270.6769 -113576.1196 1465.3350 1.8204 0.0000 35129.7289 -53176.4520 307.7848 -88306.1809 -52995.9368 308.5975 -12336.3332 85.1552 454289.9764 -16.5876 -17.5059 SMD 1263600 -12.292 -12.4079 1.32492 0 0 -596.333 PRESSURE: 1263600 -11101 -227.786 65.2068 -227.786 -11092.4 -255.863 34.0383 -261.897 -13679.2 GPRESSURE: 1263600 970.284 -44.4645 169.022 -101.992 1110.81 -151.154 271.669 -150.562 -1325.51 PRESSAVG: 1263600 727.958 -12.264 -62.5218 -12.264 457.747 -94.816 -87.8459 -99.1624 -1238.38 GPRESSAVG: 1263600 734.364 -4.71387 -64.7335 -4.78171 451.929 -88.7798 -81.7426 -107.281 -1244.51 ENERGY: 1263600 6345.8000 12163.6540 4962.6113 238.9523 -113405.2392 1213.3264 3.8632 0.0000 35370.4122 -53106.6200 309.8936 -88477.0322 -52911.1026 309.0130 -11957.5164 251.8596 454899.7675 -17.5574 -19.4059 SMD 1263700 -12.0758 -12.1824 0.931102 0 0 -569.04 PRESSURE: 1263700 -11571.3 -135.838 145.179 -135.838 -11630.7 -273.94 113.078 -276.907 -13816.7 GPRESSURE: 1263700 383.598 -166.585 82.7262 -14.9089 355 -180.769 133.505 -196.618 -1714.35 PRESSAVG: 1263700 653.215 -89.4925 36.4234 -89.4925 632.078 -111.265 5.36568 -114.183 -1287.81 GPRESSAVG: 1263700 648.487 -89.5153 38.4696 -104.822 625.346 -108.377 -0.488003 -109.955 -1283.16 ENERGY: 1263700 6404.6235 12255.2221 4915.8761 233.3691 -113192.2932 1080.1612 3.9110 0.0000 35214.7384 -53084.3919 308.5296 -88299.1302 -52890.3600 309.2456 -12339.5812 -325.2501 455479.4024 -0.8377 -3.1073 SMD 1263800 -12.1798 -12.0705 0.724304 0 0 -554.741 PRESSURE: 1263800 -11659 165.105 -2.22501 165.105 -11651.9 -360.608 -32.7261 -359.539 -14003.1 GPRESSURE: 1263800 446.639 123.376 43.2185 217.061 334.339 -245.755 158.289 -241.116 -1631.41 PRESSAVG: 1263800 818.66 -51.244 9.10333 -51.244 531.709 -165.976 -18.4528 -168.172 -1379.34 GPRESSAVG: 1263800 821.351 -58.8465 9.63269 -44.002 548.757 -165.565 -17.0403 -160.078 -1373.7 ENERGY: 1263800 6497.8998 12075.6501 4917.5915 252.2623 -113024.2863 1063.5517 3.4971 0.0000 35148.8752 -53064.9586 307.9526 -88213.8337 -52878.1817 308.8540 -12438.0261 -283.4786 454921.3902 -9.6554 -1.1961 SMD 1263900 -12.3199 -12.191 0.976835 0 0 -572.357 PRESSURE: 1263900 -11777.9 417.906 285.728 417.906 -11421.1 -258.705 269.687 -263.309 -13850.9 GPRESSURE: 1263900 428 228.362 134.772 283.279 662.653 -86.2626 50.9678 -3.71856 -1492.43 PRESSAVG: 1263900 733.175 95.9389 100.185 95.9389 624.279 -131.37 72.4029 -134.191 -1230.62 GPRESSAVG: 1263900 731.484 102.517 100.702 90.3831 620.463 -140.84 69.8864 -136.245 -1231.45 ENERGY: 1263900 6416.3002 12130.9380 4938.9749 251.7051 -113192.2375 1111.8603 1.8436 0.0000 35349.3310 -52991.2845 309.7089 -88340.6155 -52799.6016 308.8846 -12349.9676 -133.9273 455640.0405 42.2783 40.1670 SMD 1264000 -12.3801 -12.3414 1.02224 0 0 -575.581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1264000 -11117.7 36.7845 551.693 36.7845 -11355.4 -262.555 532.924 -275.005 -13760.7 GPRESSURE: 1264000 932.952 76.2519 47.4658 -44.8861 945.275 -170.922 235.991 -221.334 -1226.47 PRESSAVG: 1264000 675.01 72.4294 145.351 72.4294 548.096 -112.04 129.921 -121.046 -1289.5 GPRESSAVG: 1264000 669.138 75.0627 140.183 90.6885 548.388 -111.937 134.344 -128.559 -1288.45 TIMING: 1264000 CPU: 29395.8, 0.0234349/step Wall: 29395.8, 0.0234349/step, 30.8299 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1264000 6465.4709 12088.3198 4981.3386 257.9064 -113539.8808 1397.3756 2.0034 0.0000 35302.1175 -53045.3487 309.2952 -88347.4662 -52849.3199 309.5788 -12077.9336 217.2531 456211.6080 -22.1303 -23.6418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1264000 WRITING COORDINATES TO DCD FILE AT STEP 1264000 WRITING COORDINATES TO RESTART FILE AT STEP 1264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1264000 FINISHED WRITING RESTART VELOCITIES SMD 1264100 -12.2203 -12.4814 0.98463 0 0 -573.037 PRESSURE: 1264100 -11362.3 -112.833 37.1859 -112.833 -11508.8 -186.056 14.4646 -204.532 -13736.2 GPRESSURE: 1264100 602.049 -89.7441 112.779 54.2411 634.554 -24.5161 0.288038 -280.849 -1536.69 PRESSAVG: 1264100 709.914 -95.2939 141.341 -95.2939 523.174 -78.2771 120.384 -91.7434 -1169.97 GPRESSAVG: 1264100 718.571 -90.8903 145.375 -106.762 529.189 -68.6802 120.691 -94.3887 -1179.25 ENERGY: 1264100 6472.2480 12159.0737 4914.7995 241.3915 -113322.4395 1130.1106 3.0208 0.0000 35355.5508 -53046.2447 309.7633 -88401.7954 -52854.0322 308.8251 -12202.4566 -100.0282 455756.6874 21.0390 22.8352 SMD 1264200 -11.8918 -12.118 0.997767 0 0 -574.019 PRESSURE: 1264200 -11581.6 -164.519 -27.9176 -164.519 -11738.9 -101.674 -52.5005 -117.205 -12910.6 GPRESSURE: 1264200 526.819 -19.7712 85.1833 203.969 467.987 -138.504 178.367 -65.3307 -861.335 PRESSAVG: 1264200 662.756 17.5486 74.6546 17.5486 566.045 -165.163 51.5157 -181.664 -1175.01 GPRESSAVG: 1264200 668.153 11.5365 73.2073 17.7947 550.035 -162.344 52.4005 -177.713 -1163.71 ENERGY: 1264200 6391.3892 12185.8773 4922.6804 245.5435 -113543.5182 1236.9065 3.8571 0.0000 35423.7156 -53133.5486 310.3606 -88557.2642 -52943.6369 309.8121 -12077.0120 44.4904 455543.6494 17.9294 18.1588 LDB: ============= START OF LOAD BALANCING ============== 29444.9 LDB: ============== END OF LOAD BALANCING =============== 29444.9 SMD 1264300 -11.9874 -12.1624 0.552016 0 0 -543.118 PRESSURE: 1264300 -11534.7 -28.2799 -96.9511 -28.2799 -11951.2 -38.7226 -115.286 -60.0573 -13772.8 GPRESSURE: 1264300 549.637 -98.9056 -40.1918 153.512 224.273 -31.6299 194.84 47.694 -1709.45 PRESSAVG: 1264300 624.653 45.6703 -38.3646 45.6703 505.737 -27.6709 -63.092 -45.9874 -1146.73 GPRESSAVG: 1264300 621.978 46.6024 -27.0445 42.0467 511.419 -40.3834 -67.877 -44.9611 -1154.56 ENERGY: 1264300 6444.5333 12242.3972 5038.1201 246.6825 -113409.0732 1145.5867 3.8783 0.0000 35245.1280 -53042.7470 308.7959 -88287.8751 -52852.6459 308.8797 -12419.5575 -311.8484 456697.8100 -5.4479 -7.0545 LDB: ============= START OF LOAD BALANCING ============== 29447.2 LDB: TIME 29447.2 LOAD: AVG 1.54169 MAX 1.58372 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25956 LDB: TIME 29447.2 LOAD: AVG 1.54169 MAX 1.58372 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25956 LDB: ============== END OF LOAD BALANCING =============== 29447.2 SMD 1264400 -12.3287 -12.0858 0.971608 0 0 -572.341 PRESSURE: 1264400 -11666.9 26.16 260.942 26.16 -11339.3 -260.73 222.954 -271.125 -13594.6 GPRESSURE: 1264400 757.781 -15.4676 199.027 81.8453 556.592 171.874 229.156 -22.4364 -1154.81 PRESSAVG: 1264400 606.77 47.6832 78.2488 47.6832 609.861 -120.376 47.2683 -134.907 -1200.21 GPRESSAVG: 1264400 609.105 43.3118 62.2573 38.7905 618.216 -110.809 50.9775 -131.788 -1196.52 ENERGY: 1264400 6395.6605 12040.7745 4999.6801 249.6714 -113296.6331 1288.8380 5.3832 0.0000 35247.0776 -53069.5477 308.8130 -88316.6253 -52879.8557 308.8139 -12200.2627 53.1886 456560.5281 5.4747 10.2657 SMD 1264500 -12.1702 -11.9298 1.14685 0 0 -584.586 PRESSURE: 1264500 -11267.9 -74.1805 278.572 -74.1805 -11440.1 -250.631 247.627 -261.192 -13305.3 GPRESSURE: 1264500 972.375 -2.6777 58.2183 228.36 518.435 -164.181 181.243 -236.941 -1088.68 PRESSAVG: 1264500 744.82 118.132 36.0256 118.132 529.257 -194.696 4.73643 -204.748 -1231.43 GPRESSAVG: 1264500 746.123 119.938 38.1288 121.614 523.785 -204.687 -0.849322 -208.461 -1235.91 ENERGY: 1264500 6429.7634 12220.6403 4906.5470 256.9101 -113401.9683 1359.7262 3.5887 0.0000 35193.1239 -53031.6686 308.3403 -88224.7926 -52847.0800 308.8664 -12004.4322 134.0418 457555.5072 14.2144 11.3327 SMD 1264600 -12.0603 -11.6904 0.983776 0 0 -573.325 PRESSURE: 1264600 -11938.2 68.0347 86.8729 68.0347 -11898.4 -112.741 49.7643 -127.57 -13677.6 GPRESSURE: 1264600 736.839 180.222 -14.2964 67.5412 548.081 -68.4414 33.5581 -127.041 -1408.03 PRESSAVG: 1264600 601.934 72.2678 115.811 72.2678 526.613 -68.469 85.2797 -78.5025 -1235.64 GPRESSAVG: 1264600 596.547 72.1114 118.081 73.2722 522.782 -72.7848 76.7904 -73.6577 -1225.02 ENERGY: 1264600 6427.5357 12240.9462 4875.9363 263.4445 -113591.5933 1396.8104 4.4917 0.0000 35272.2556 -53110.1729 309.0336 -88382.4285 -52925.3617 308.7416 -12504.7434 -41.0376 457285.3319 -35.6993 -35.2304 SMD 1264700 -12.1053 -11.9978 0.613857 0 0 -547.693 PRESSURE: 1264700 -11303.3 68.7157 -101.521 68.7157 -11390.3 -76.1795 -120.321 -94.1107 -12830.2 GPRESSURE: 1264700 1453.09 69.3083 -125.772 47.2383 751.998 -45.4092 14.7037 141.429 -722.297 PRESSAVG: 1264700 753.217 122.935 24.8873 122.935 529.48 -93.8655 -3.83093 -112.502 -1266.82 GPRESSAVG: 1264700 751.085 119.585 20.9684 133.51 525.087 -71.7866 15.7228 -111.745 -1274.75 ENERGY: 1264700 6362.8767 12371.6523 4972.7239 273.5179 -113486.1555 1457.7984 2.6614 0.0000 35017.6545 -53027.2705 306.8029 -88044.9249 -52846.0907 308.9908 -11841.2546 494.2629 456429.8373 5.2913 0.4732 SMD 1264800 -12.296 -11.5039 1.03587 0 0 -577.083 PRESSURE: 1264800 -12333.3 119.737 -35.7256 119.737 -11526.3 -218.069 -64.4914 -228.363 -13231.2 GPRESSURE: 1264800 458.173 124.83 57.6836 33.8813 517.836 -146.082 -135.072 -39.806 -1142.01 PRESSAVG: 1264800 681.648 27.2813 24.1848 27.2813 484.028 -64.9886 1.03254 -79.5972 -1153.41 GPRESSAVG: 1264800 680.365 24.6856 28.9371 23.6143 484.949 -80.3803 -11.5802 -80.8707 -1156.42 ENERGY: 1264800 6433.2276 12179.1601 4942.8308 254.2557 -113262.2292 1090.6213 3.9893 0.0000 35204.1196 -53154.0248 308.4366 -88358.1445 -52969.8235 308.8135 -12363.5801 -55.3351 456478.5766 4.0874 2.9645 SMD 1264900 -12.2407 -11.6221 0.678601 0 0 -552.33 PRESSURE: 1264900 -11882.5 440.429 -76.5775 440.429 -11315.9 -93.1384 -110.331 -96.2146 -13386.9 GPRESSURE: 1264900 394.741 193.031 27.4181 248.17 442.612 17.6047 -6.91815 -48.6817 -1374.68 PRESSAVG: 1264900 654.092 118.865 33.2758 118.865 477.673 -123.518 0.662232 -130.388 -1139.66 GPRESSAVG: 1264900 642.916 126.709 29.9664 114.516 473.92 -122.633 5.32457 -139.467 -1137.63 ENERGY: 1264900 6425.8675 12273.0896 4953.1441 249.6543 -113391.2425 1157.4342 4.3730 0.0000 35195.1622 -53132.5176 308.3581 -88327.6798 -52949.2994 308.9730 -12195.1002 -179.1095 455440.1413 -2.6321 -6.9331 SMD 1265000 -11.7871 -11.96 1.07477 0 0 -579.925 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1265000 -11565.8 491.26 -134.588 491.26 -12347.1 -328.624 -156.938 -353.296 -14291.2 GPRESSURE: 1265000 225.043 437.645 144.849 351.489 -600.002 -274.074 17.2456 -401.076 -2143.3 PRESSAVG: 1265000 750.03 114.696 -10.6482 114.696 482.808 -113.185 -43.4623 -123.764 -1157.01 GPRESSAVG: 1265000 751.175 111.4 -1.43231 109.544 490.446 -112.265 -39.4789 -118.874 -1147.56 TIMING: 1265000 CPU: 29419.1, 0.0233099/step Wall: 29419.1, 0.0233099/step, 30.659 hours remaining, 175.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1265000 6474.7107 12359.4633 4942.3368 245.9488 -113271.0678 942.2494 5.2392 0.0000 35199.9189 -53101.2009 308.3998 -88301.1197 -52924.0463 309.9437 -12734.7027 -839.4194 456603.2790 25.2770 31.3529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1265000 WRITING COORDINATES TO DCD FILE AT STEP 1265000 WRITING COORDINATES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART VELOCITIES SMD 1265100 -12.0922 -11.716 1.15668 0 0 -585.686 PRESSURE: 1265100 -11202.7 85.0034 58.4537 85.0034 -11692.2 -542.117 33.2623 -557.741 -13273.3 GPRESSURE: 1265100 845.82 35.4769 131.305 -22.0447 343.183 -352.881 62.7323 -563.498 -1126.8 PRESSAVG: 1265100 611.217 162.451 75.4777 162.451 376.364 -71.3664 48.7554 -89.2174 -1120.05 GPRESSAVG: 1265100 623.902 164.506 77.5738 172.203 380.333 -63.3696 35.7996 -92.711 -1124.73 ENERGY: 1265100 6418.5848 12218.6214 4964.5716 260.1347 -113524.1123 1344.2385 3.5976 0.0000 35196.1027 -53118.2610 308.3664 -88314.3637 -52938.3863 309.3481 -12056.0423 20.7354 455513.5290 -44.1560 -40.1662 SMD 1265200 -12.4837 -11.6452 1.1674 0 0 -586.5 PRESSURE: 1265200 -11402.9 412.755 110.945 412.755 -11344.1 -225.422 81.9991 -233.663 -13794.7 GPRESSURE: 1265200 849.363 121.155 167.756 194.445 669.275 -395.657 60.2353 -173.166 -1418.48 PRESSAVG: 1265200 667.521 45.0865 3.09047 45.0865 482.991 -120.172 -26.9677 -131.5 -1155.1 GPRESSAVG: 1265200 672.633 43.5476 -8.60991 44.3536 481.237 -124.165 -15.6671 -128.928 -1155.51 ENERGY: 1265200 6402.5607 12108.4008 4972.8590 239.7906 -113412.1569 1126.9041 4.2009 0.0000 35409.8540 -53147.5869 310.2391 -88557.4410 -52957.1175 309.3784 -12180.5702 33.3871 455327.3796 -1.5305 -0.5464 SMD 1265300 -12.4803 -11.871 1.05389 0 0 -578.683 PRESSURE: 1265300 -11898.8 398.814 -74.4716 398.814 -11824.1 -255.254 -102.468 -270.698 -13633.1 GPRESSURE: 1265300 526.189 110.333 -225.079 3.70595 452.522 -187.105 -213.353 -379.633 -1135.74 PRESSAVG: 1265300 730.851 17.0203 50.9575 17.0203 415.737 -234.344 21.9799 -246.136 -1149.74 GPRESSAVG: 1265300 723.916 10.0398 50.1524 7.11926 418.534 -231.423 19.6316 -237.79 -1146.85 ENERGY: 1265300 6444.7816 12197.0546 4948.6390 248.8820 -113463.2044 1296.5610 4.0857 0.0000 35209.1348 -53114.0656 308.4805 -88323.2004 -52933.8771 309.8280 -12451.9976 -52.3420 455451.1840 -1.0519 -1.4652 SMD 1265400 -12.1122 -11.9067 1.24204 0 0 -591.825 PRESSURE: 1265400 -12352.7 205.751 -313.42 205.751 -11781.9 -280.581 -346.901 -295.881 -12970 GPRESSURE: 1265400 240.779 97.164 -174.904 -27.2604 476.01 -299.351 -351.467 -373.716 -821.732 PRESSAVG: 1265400 667.018 58.2033 -86.7903 58.2033 383.835 -126.55 -115.404 -140.399 -943.766 GPRESSAVG: 1265400 672.82 75.5902 -92.6752 57.03 374.808 -132.882 -105.118 -138.091 -953.102 ENERGY: 1265400 6442.3627 12304.5367 4993.5135 243.4633 -113120.2821 927.0268 4.2908 0.0000 35092.1169 -53112.9714 307.4553 -88205.0883 -52924.3334 308.7815 -12368.1817 -34.9806 456240.5793 35.6955 31.5087 SMD 1265500 -12.1814 -12.095 0.972112 0 0 -573.14 PRESSURE: 1265500 -11773.1 40.0918 -107.647 40.0918 -11896.8 -250.298 -151.752 -258.766 -13284 GPRESSURE: 1265500 517.818 -4.9774 -100.527 -25.0614 519.168 -63.7007 -30.8549 10.0265 -988.85 PRESSAVG: 1265500 644.301 32.2622 112.83 32.2622 437.884 -81.6369 73.3542 -92.9886 -1107.44 GPRESSAVG: 1265500 632.769 27.567 120.054 34.3808 440.879 -68.8614 69.1793 -105.101 -1102.68 ENERGY: 1265500 6326.3166 12263.8860 5060.8606 251.2846 -113783.4804 1389.4919 4.8697 0.0000 35359.9098 -53126.8613 309.8015 -88486.7711 -52934.0205 309.7197 -12317.9812 16.0457 454284.3275 -8.4195 -9.6782 SMD 1265600 -12.3867 -11.9952 1.18692 0 0 -588.134 PRESSURE: 1265600 -11274.5 -253.6 -76.0153 -253.6 -11649.4 321.778 -112.418 321.296 -12813.2 GPRESSURE: 1265600 677.924 -142.038 11.4259 -197.893 447.353 317.303 -50.7338 175.768 -938.217 PRESSAVG: 1265600 535.864 -11.4909 55.0136 -11.4909 378.37 -80.7583 17.5717 -85.5356 -1000.1 GPRESSAVG: 1265600 547.499 -11.9604 52.9844 -12.675 376.718 -86.9844 22.4461 -82.344 -1007.79 ENERGY: 1265600 6385.4977 12070.3763 5032.1873 259.0809 -113515.1883 1167.2248 4.2129 0.0000 35449.5514 -53147.0571 310.5869 -88596.6085 -52961.9509 310.0891 -11912.3764 62.3534 454561.3398 -28.6234 -27.8564 SMD 1265700 -12.0843 -12.0019 1.20619 0 0 -589.542 PRESSURE: 1265700 -12090.2 -274.193 -190.456 -274.193 -11445.4 -88.0436 -223.918 -82.6721 -12806.8 GPRESSURE: 1265700 -43.5929 -283.688 -37.0793 -57.2462 308.759 5.63348 -90.0393 38.3242 -1142.32 PRESSAVG: 1265700 545.901 29.0315 67.4783 29.0315 371.679 -8.1679 35.9944 -5.58447 -985.951 GPRESSAVG: 1265700 545.935 24.6596 71.6332 37.3163 370.943 -10.2649 29.1819 -2.08567 -981.153 ENERGY: 1265700 6433.9282 12290.2993 5032.3987 255.9616 -113321.6218 1028.6120 3.6337 0.0000 35245.9055 -53030.8829 308.8027 -88276.7885 -52844.9020 310.6754 -12114.1302 -292.3838 455264.2777 -22.7904 -21.4251 SMD 1265800 -12.2688 -12.1238 1.00258 0 0 -575.465 PRESSURE: 1265800 -11081.3 158.988 119.631 158.988 -11092 -12.2321 82.3782 -14.5373 -12634.9 GPRESSURE: 1265800 1119.24 77.7715 72.4127 43.7495 931.34 58.0718 -58.7787 -4.39686 -734.755 PRESSAVG: 1265800 631.515 105.614 55.7567 105.614 409.681 43.3571 23.0472 44.6012 -1083.99 GPRESSAVG: 1265800 628.736 108.809 48.1907 96.4974 418.388 42.9305 16.8706 43.7897 -1083.65 ENERGY: 1265800 6415.7064 12308.4124 5012.8317 271.1622 -113476.5890 1324.6669 4.3370 0.0000 35168.2904 -52971.1818 308.1227 -88139.4723 -52782.1526 310.4293 -11602.6966 438.6078 454014.5538 -14.2643 -12.1748 SMD 1265900 -12.3534 -12.0784 0.968812 0 0 -573.189 PRESSURE: 1265900 -12116.4 87.6074 212.898 87.6074 -12366.5 -57.0132 173.055 -74.7608 -13951.3 GPRESSURE: 1265900 153.087 188.23 209.98 234.89 8.74367 -87.7478 177.66 -117.413 -1697.29 PRESSAVG: 1265900 539.534 67.6922 71.2068 67.6922 438.956 13.539 34.4852 5.16037 -975.182 GPRESSAVG: 1265900 535.441 60.009 83.0245 62.3285 436.714 17.5198 37.9765 11.8743 -971.074 ENERGY: 1265900 6470.4013 12180.2021 5018.7116 252.0213 -113017.6802 850.6418 9.1986 0.0000 35248.0707 -52988.4327 308.8217 -88236.5034 -52807.2866 309.7615 -12811.4245 -511.8186 455890.2495 1.1029 0.3604 SMD 1266000 -11.873 -11.9664 1.29845 0 0 -596.161 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1266000 -11917.4 168.935 210.91 168.935 -11862.2 -109.062 172.092 -116.519 -12960.1 GPRESSURE: 1266000 650.735 222.786 86.54 81.6517 550.147 -100.284 120.07 -147.809 -913.277 PRESSAVG: 1266000 582.739 78.98 40.1118 78.98 386.65 -13.2472 -0.742066 -26.5104 -950.552 GPRESSAVG: 1266000 579.292 87.4516 32.6873 80.6502 388.851 -3.95586 -1.39834 -36.1498 -949.306 TIMING: 1266000 CPU: 29442.5, 0.023441/step Wall: 29442.5, 0.023441/step, 30.8249 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1266000 6428.7324 12379.0030 4963.2482 254.5322 -113591.1797 1300.2775 5.4490 0.0000 35262.7838 -52997.1535 308.9506 -88259.9373 -52813.7783 309.3258 -12246.5544 95.8685 454703.5407 6.2790 6.2786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1266000 WRITING COORDINATES TO DCD FILE AT STEP 1266000 WRITING COORDINATES TO RESTART FILE AT STEP 1266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1266000 FINISHED WRITING RESTART VELOCITIES SMD 1266100 -12.043 -11.8433 1.13252 0 0 -584.702 PRESSURE: 1266100 -11495.5 405.413 -54.048 405.413 -11797.5 -27.2837 -83.8952 -28.1346 -12922.1 GPRESSURE: 1266100 661.45 41.5158 45.0112 75.4347 575.597 106.255 -54.9156 128.194 -799.937 PRESSAVG: 1266100 649.656 128.272 26.275 128.272 445.733 -6.23939 -6.00357 -12.5703 -1120.27 GPRESSAVG: 1266100 656.693 130.051 32.4235 130.19 438.829 -13.3206 -9.82074 -10.0481 -1122.76 ENERGY: 1266100 6424.7478 12285.6586 5006.0112 250.3472 -113320.9620 1210.8501 4.1666 0.0000 35086.3545 -53052.8258 307.4048 -88139.1803 -52867.0034 310.0367 -12071.7061 145.7035 456098.5490 -8.2926 -9.0794 SMD 1266200 -12.44 -11.9225 1.23902 0 0 -592.171 PRESSURE: 1266200 -11520.2 429.465 -264.183 429.465 -11974.2 -31.0374 -297.858 -27.5784 -13592.9 GPRESSURE: 1266200 633.925 179.746 -177.182 350.119 622.315 -77.8457 -97.6835 121.749 -1487.66 PRESSAVG: 1266200 685.543 111.475 -5.42829 111.475 467.044 0.274221 -35.2354 4.40327 -1106.12 GPRESSAVG: 1266200 682.857 100.75 1.61023 117.503 464.718 -10.9937 -30.6211 2.96043 -1105.05 ENERGY: 1266200 6494.9079 12312.9659 5024.3274 239.9355 -113535.0007 1188.4999 5.1819 0.0000 35194.8284 -53074.3537 308.3552 -88269.1821 -52893.4308 308.6996 -12362.4595 -77.1390 455730.4150 15.4873 14.1768 SMD 1266300 -12.4162 -11.8413 1.19372 0 0 -589.093 PRESSURE: 1266300 -11732.9 273.768 139.717 273.768 -12247.6 -331.216 100.331 -332.578 -13520.8 GPRESSURE: 1266300 322.865 288.161 -55.6846 245.215 102.141 -144.072 80.9557 -112.809 -1392.32 PRESSAVG: 1266300 575.997 129.509 37.9837 129.509 512.265 43.5779 -4.71921 42.731 -1086.39 GPRESSAVG: 1266300 579.095 122.181 31.9562 130.323 523.02 53.9416 -9.55425 45.4274 -1097.17 ENERGY: 1266300 6348.3637 12170.6677 4975.1843 259.8478 -113548.6566 1134.5548 5.6106 0.0000 35450.2567 -53204.1709 310.5931 -88654.4277 -53013.5713 310.2255 -12500.4190 -322.4367 456415.8143 0.6227 1.6484 SMD 1266400 -12.3231 -11.967 0.780457 0 0 -560.449 PRESSURE: 1266400 -11374.2 70.2942 -61.015 70.2942 -11900.7 114.206 -94.756 108.637 -13219.9 GPRESSURE: 1266400 695.388 -16.0109 -87.1763 156.244 451.757 19.1622 -244.806 132.899 -978.601 PRESSAVG: 1266400 586.65 89.329 76.5421 89.329 475.289 12.874 41.8111 6.60269 -1228.88 GPRESSAVG: 1266400 584.209 98.7393 66.5947 91.5369 473.611 11.9579 42.3019 -4.58351 -1219.02 ENERGY: 1266400 6358.6007 12203.2574 4986.9513 249.9893 -113568.6879 1339.5895 5.8883 0.0000 35208.4811 -53215.9302 308.4748 -88424.4113 -53039.7524 309.0611 -12164.9339 56.1814 456571.0833 -55.6455 -53.7339 SMD 1266500 -12.4036 -11.7034 1.07246 0 0 -580.807 PRESSURE: 1266500 -11808.2 207.522 -125.764 207.522 -12142.8 180.869 -156.225 176.485 -13076.6 GPRESSURE: 1266500 420.672 22.4035 -11.5963 144.367 331.031 0.0405635 79.2748 75.5331 -1086.13 PRESSAVG: 1266500 634.691 93.9784 -26.9174 93.9784 443.794 90.0142 -56.0809 81.6376 -1112.18 GPRESSAVG: 1266500 628.245 83.5133 -12.2828 98.3145 442.442 80.4478 -46.1046 76.0607 -1109.93 ENERGY: 1266500 6420.6787 12194.6753 4942.2697 245.4998 -113321.0999 1137.2828 3.6058 0.0000 35106.0002 -53271.0876 307.5769 -88377.0878 -53092.1692 308.7093 -12342.5355 -111.4751 456890.8835 -11.2325 -13.0822 SMD 1266600 -12.3353 -11.9472 1.34795 0 0 -600.017 PRESSURE: 1266600 -11548.3 34.8384 206.33 34.8384 -11943.3 24.6868 164.492 24.1404 -13054.2 GPRESSURE: 1266600 720.895 96.352 174.113 -86.0168 553.549 68.803 38.8974 28.1026 -1059.03 PRESSAVG: 1266600 700.423 108.105 -45.3803 108.105 357.663 62.2209 -82.5856 60.6398 -1078.64 GPRESSAVG: 1266600 700.491 112.624 -37.6058 98.9053 357.693 66.07 -91.8104 67.6504 -1088.63 ENERGY: 1266600 6276.5757 12217.4722 4963.7467 252.0287 -113466.1823 1294.0349 4.9112 0.0000 35202.9810 -53254.4320 308.4266 -88457.4129 -53066.3022 308.3259 -12181.9443 71.8053 456384.9743 -6.8520 -10.1494 SMD 1266700 -12.6159 -12.0091 1.00383 0 0 -576.178 PRESSURE: 1266700 -11565.6 -99.3457 563.896 -99.3457 -11895.3 27.6405 530.202 36.8254 -12687.2 GPRESSURE: 1266700 508.704 31.6063 509.555 44.274 541.937 -217.239 519.342 -43.3961 -829.563 PRESSAVG: 1266700 723.108 136.373 92.9612 136.373 303.504 -5.37076 56.756 -3.33349 -1011.82 GPRESSAVG: 1266700 728.473 143.003 81.3686 139.576 305.166 3.31291 57.2598 -12.1245 -1015.1 ENERGY: 1266700 6349.0653 12194.3445 4943.3050 250.8674 -113673.6969 1261.8622 4.3529 0.0000 35476.4027 -53193.4967 310.8222 -88669.8995 -53008.5428 308.3446 -12049.3800 73.6926 456609.8577 4.9321 6.1814 SMD 1266800 -12.5702 -11.9445 0.634152 0 0 -550.562 PRESSURE: 1266800 -11934.5 109.718 -54.725 109.718 -12243.9 139.358 -81.9799 148.56 -13948.4 GPRESSURE: 1266800 461.271 102.618 53.9595 191.617 65.5695 75.5139 122.316 -89.6421 -1743.09 PRESSAVG: 1266800 626.412 74.0959 78.7046 74.0959 406.723 11.9327 49.5813 19.7179 -1009.41 GPRESSAVG: 1266800 630.205 74.3449 69.4396 73.4372 408.838 8.74963 60.7431 44.4487 -1001.72 ENERGY: 1266800 6466.8582 12288.5989 4956.3892 260.6880 -113612.0803 1282.1924 4.2275 0.0000 35268.1545 -53084.9716 308.9976 -88353.1260 -52903.5014 309.2805 -12708.9312 -405.4157 456844.9833 7.9098 12.4426 SMD 1266900 -12.6418 -12.0773 0.604277 0 0 -548.556 PRESSURE: 1266900 -11023.6 101.742 -78.2267 101.742 -11349.4 -124.568 -103.175 -113.576 -13019 GPRESSURE: 1266900 1182.4 -69.6284 -55.3762 -147.087 1068.16 -103.323 48.7823 -97.8562 -726.144 PRESSAVG: 1266900 661.287 83.021 30.4126 83.021 467.478 -33.3084 4.06972 -22.2686 -1115.5 GPRESSAVG: 1266900 660.17 87.6108 27.749 75.7645 461.196 -40.9192 5.03469 -40.8004 -1110.7 ENERGY: 1266900 6402.2188 12256.8532 4994.0156 234.6991 -113684.1797 1483.4178 5.6317 0.0000 35212.2888 -53095.0547 308.5082 -88307.3435 -52902.2575 309.5037 -11797.3531 508.1392 455967.0977 4.4218 3.5560 SMD 1267000 -12.4004 -11.9791 0.368454 0 0 -532.241 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1267000 -12466.6 0.394796 49.9254 0.394796 -11673.7 -20.6739 17.9679 -11.242 -13648.4 GPRESSURE: 1267000 27.0407 -158.668 43.0163 -126.966 265.043 -91.0928 109.64 4.46168 -1520.13 PRESSAVG: 1267000 567.278 24.2998 -41.2961 24.2998 532.292 -19.2113 -68.1716 -6.94714 -1056.22 GPRESSAVG: 1267000 571.806 17.6737 -25.1722 31.2076 534.442 -13.9331 -75.1172 0.568054 -1062.93 TIMING: 1267000 CPU: 29466.3, 0.0237503/step Wall: 29466.3, 0.0237503/step, 31.2251 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1267000 6322.1599 12269.1240 4990.0442 235.1875 -113435.1987 1201.1822 6.1427 0.0000 35301.6419 -53109.7164 309.2910 -88411.3583 -52923.6664 309.4508 -12596.2160 -409.3492 456464.6485 14.4492 14.4401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1267000 WRITING COORDINATES TO DCD FILE AT STEP 1267000 WRITING COORDINATES TO RESTART FILE AT STEP 1267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1267000 FINISHED WRITING RESTART VELOCITIES SMD 1267100 -12.3361 -12.1748 0.624447 0 0 -550.096 PRESSURE: 1267100 -11668 303.947 33.3182 303.947 -11276.4 -253.438 8.88338 -243.613 -12852 GPRESSURE: 1267100 899.831 361.567 13.6202 232.026 971.158 58.3061 0.666304 -120.599 -792.747 PRESSAVG: 1267100 533.826 97.6296 25.6525 97.6296 425.844 -67.2971 -0.750358 -56.6722 -1039.29 GPRESSAVG: 1267100 529.581 101.662 14.1406 90.6391 426.277 -65.286 3.38573 -45.5551 -1040.21 ENERGY: 1267100 6340.1753 12264.8217 4997.6570 250.6823 -113473.0876 1197.6744 4.2540 0.0000 35341.5562 -53076.2667 309.6407 -88417.8230 -52891.9787 309.5765 -11932.1588 359.4142 455540.1506 -26.5412 -28.1183 SMD 1267200 -11.9703 -12.3451 0.59301 0 0 -547.982 PRESSURE: 1267200 -11916.6 185.125 -340.16 185.125 -11476.1 -160.015 -347.036 -147.248 -13174.8 GPRESSURE: 1267200 660.433 249.954 -117.02 199.894 659.538 138.383 -110.009 98.74 -1355.71 PRESSAVG: 1267200 567.972 34.9244 -87.7707 34.9244 501.72 -128.375 -105.786 -117.416 -1040.3 GPRESSAVG: 1267200 563.554 30.8487 -86.9445 41.9861 504.385 -121.748 -111.852 -128.73 -1047.84 ENERGY: 1267200 6321.7840 12311.2226 4957.1306 250.9589 -113613.8467 1316.3986 2.6683 0.0000 35283.4072 -53170.2766 309.1313 -88453.6838 -52990.7731 308.9621 -12189.1595 -11.9125 456681.5562 9.7957 6.6981 SMD 1267300 -12.2415 -12.2964 0.864594 0 0 -566.92 PRESSURE: 1267300 -12022.6 120.914 190.188 120.914 -11857.3 137.786 170.064 152.534 -13278.5 GPRESSURE: 1267300 538.666 47.7983 59.9781 58.0657 41.8035 222.759 180.736 41.58 -1412.99 PRESSAVG: 1267300 605.46 12.6578 -10.9887 12.6578 560.27 -84.2279 -27.5851 -71.0074 -1166.11 GPRESSAVG: 1267300 607.035 15.4771 -8.10299 14.0873 547.794 -87.5594 -28.9711 -70.9956 -1156.33 ENERGY: 1267300 6426.0968 12290.1484 5033.1113 243.4449 -113385.4498 1184.8699 4.0380 0.0000 35137.7864 -53065.9539 307.8554 -88203.7403 -52882.6698 309.6841 -12386.1254 -277.5081 456411.2984 -0.1268 -0.5001 SMD 1267400 -12.1091 -12.2278 0.775671 0 0 -560.812 PRESSURE: 1267400 -11092.8 61.5176 26.7625 61.5176 -10731.9 -70.5688 8.47036 -53.4819 -12973.4 GPRESSURE: 1267400 1476.55 -182.518 -128.078 -52.4649 1282.66 -270.656 -214.594 -91.1647 -784.013 PRESSAVG: 1267400 686.103 7.30511 9.81026 7.30511 498.416 -92.6934 -5.02183 -75.8469 -1198.81 GPRESSAVG: 1267400 690.719 12.3478 11.7608 -1.44034 505.703 -96.4671 -4.97111 -73.837 -1196.41 ENERGY: 1267400 6399.6248 12300.4557 4971.0643 237.9072 -113651.9668 1409.3576 3.3613 0.0000 35239.9857 -53090.2102 308.7508 -88330.1959 -52901.6755 308.7610 -11599.3398 658.3997 454900.6151 -4.7628 0.0040 SMD 1267500 -11.7267 -11.9462 1.20986 0 0 -591.048 PRESSURE: 1267500 -11568.8 22.7205 -200.314 22.7205 -12040 25.2006 -210.121 43.1215 -12952.7 GPRESSURE: 1267500 772.439 -205.508 -63.17 9.94319 425.089 -131.693 -159.366 -159.711 -1007.59 PRESSAVG: 1267500 629.342 -6.19662 -7.80475 -6.19662 524.066 -91.9913 -20.3893 -73.0992 -1114.52 GPRESSAVG: 1267500 626.435 -8.57749 -10.1547 -1.41052 523.464 -85.8888 -13.6738 -79.5428 -1117.79 ENERGY: 1267500 6413.7949 12102.1202 4963.0381 243.6719 -113367.5759 1281.7509 2.8149 0.0000 35256.1752 -53104.2099 308.8927 -88360.3851 -52916.9282 308.5992 -12187.1816 63.3114 454994.2379 12.9619 10.7018 SMD 1267600 -11.8637 -12.1775 1.096 0 0 -583.207 PRESSURE: 1267600 -11190.2 255.47 -328.814 255.47 -11739.3 -337.476 -335.849 -322.448 -13305.9 GPRESSURE: 1267600 994.331 343.891 -221.332 162.543 567.525 -269.047 -135.542 -164.867 -1115.38 PRESSAVG: 1267600 771.268 -15.6967 -67.6824 -15.6967 372.399 -101.232 -75.7958 -85.0005 -1121.54 GPRESSAVG: 1267600 768.637 -10.8853 -67.6348 -22.3817 375.159 -105.096 -83.7871 -87.1895 -1121.46 ENERGY: 1267600 6405.8456 12269.6606 4990.3290 240.4002 -113746.1317 1307.7749 2.5986 0.0000 35387.6304 -53141.8924 310.0444 -88529.5229 -52953.4156 309.3013 -12078.4970 148.8259 454221.7573 7.3766 7.4455 SMD 1267700 -12.2247 -12.0952 1.0908 0 0 -582.915 PRESSURE: 1267700 -11595.8 133.341 -78.8013 133.341 -11745.1 -93.3055 -91.6436 -78.5674 -13655.6 GPRESSURE: 1267700 652.834 28.6097 135.851 201.78 219.211 62.188 57.1703 38.9038 -1387.52 PRESSAVG: 1267700 821.107 87.4542 -44.2798 87.4542 406.905 -78.1264 -51.3673 -64.6429 -1241.94 GPRESSAVG: 1267700 830.474 84.9977 -48.1136 100.845 406.968 -75.7622 -42.1306 -62.4302 -1245.81 ENERGY: 1267700 6373.9746 12229.8855 4981.3859 240.0423 -113483.2627 1029.3268 3.5907 0.0000 35466.8554 -53158.2017 310.7385 -88625.0571 -52965.1814 309.6359 -12332.1781 -171.8247 455190.1248 -4.6440 -2.7894 SMD 1267800 -11.9199 -11.9567 1.03739 0 0 -579.274 PRESSURE: 1267800 -11168.9 287.67 210.472 287.67 -11755.7 -8.64455 188.106 -4.15415 -13304.1 GPRESSURE: 1267800 910.539 261.812 378.999 164.258 211.882 -21.8817 335.86 96.524 -1116.84 PRESSAVG: 1267800 814.635 138.243 53.6766 138.243 356.426 -143.586 37.7913 -131.525 -1183.49 GPRESSAVG: 1267800 807.263 141.239 55.0816 137.604 355.117 -150.07 32.2311 -129.549 -1180.65 ENERGY: 1267800 6360.5887 12274.9709 4985.2584 245.5550 -113195.0531 1078.4364 4.4899 0.0000 35102.9095 -53142.8444 307.5499 -88245.7539 -52957.8643 308.8571 -12076.2353 1.8608 454848.8791 -4.1428 -6.0911 SMD 1267900 -11.8976 -12.0431 1.15252 0 0 -587.342 PRESSURE: 1267900 -11295 -66.944 -116.661 -66.944 -12408.8 -208.223 -131.992 -200.254 -13138.6 GPRESSURE: 1267900 710.623 15.3734 21.8706 -89.879 61.245 -261.401 -55.6002 -198.378 -1089.94 PRESSAVG: 1267900 828.193 43.4433 94.6492 43.4433 353.887 -176.983 78.7627 -171.732 -1148.85 GPRESSAVG: 1267900 825.72 30.6952 95.8979 37.6041 355.192 -176.328 73.3661 -170.389 -1144.13 ENERGY: 1267900 6415.6809 12357.2705 5058.2512 267.9968 -113445.8224 1072.6221 3.0118 0.0000 35125.2885 -53145.7006 307.7459 -88270.9891 -52957.9327 308.4151 -12280.8079 -106.0256 454413.0808 11.0761 12.2593 SMD 1268000 -11.9943 -12.1673 0.901747 0 0 -569.988 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1268000 -11818.4 1.78014 181.412 1.78014 -12422.8 -23.725 171.079 -15.7194 -13427 GPRESSURE: 1268000 739.469 100.464 97.6436 -138.774 247.357 21.3943 -46.9055 -99.0932 -1122.21 PRESSAVG: 1268000 615.838 78.7386 121.597 78.7386 372.765 -89.0207 107.556 -83.4149 -1094.31 GPRESSAVG: 1268000 607.592 85.4862 120.18 74.8451 380.163 -81.0144 114.873 -77.0062 -1092.21 TIMING: 1268000 CPU: 29489.7, 0.0233891/step Wall: 29489.7, 0.0233891/step, 30.7436 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1268000 6472.1918 12247.9465 4983.1783 274.7821 -113566.8800 1117.8431 2.2502 0.0000 35282.2312 -53186.4568 309.1210 -88468.6880 -53000.3951 309.1240 -12556.0605 -45.1293 454181.8550 -35.2350 -34.8178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1268000 WRITING COORDINATES TO DCD FILE AT STEP 1268000 WRITING COORDINATES TO RESTART FILE AT STEP 1268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1268000 FINISHED WRITING RESTART VELOCITIES SMD 1268100 -11.6235 -12.1116 0.968284 0 0 -574.681 PRESSURE: 1268100 -11441.3 -92.3826 261.329 -92.3826 -12156.2 -116.36 264.381 -117.49 -13448.7 GPRESSURE: 1268100 600.062 87.8113 118.121 10.3825 228.779 -131.627 97.3355 -89.6733 -1263.79 PRESSAVG: 1268100 799.59 -14.1468 158.573 -14.1468 418.3 -153.494 153.463 -146.871 -1134.95 GPRESSAVG: 1268100 808.837 -8.19269 160.312 -9.66014 412.862 -163.061 137.657 -154.076 -1137.77 ENERGY: 1268100 6420.3207 12396.9147 4943.4189 247.2705 -113464.2653 1193.7399 3.7737 0.0000 35089.6666 -53169.1602 307.4338 -88258.8268 -52991.9408 308.5932 -12348.7380 -144.9845 454807.6875 27.6458 27.9765 SMD 1268200 -11.9002 -11.9358 0.746571 0 0 -559.346 PRESSURE: 1268200 -11917.1 -237.753 -491.461 -237.753 -12227.4 -132.919 -490.293 -132.403 -13861.3 GPRESSURE: 1268200 424.832 -220.605 -350.573 -172.192 287.655 68.4116 -132.412 -289.083 -1422.82 PRESSAVG: 1268200 611.707 19.8434 130.667 19.8434 557.626 -100.819 131.317 -98.8681 -1197.35 GPRESSAVG: 1268200 609.971 19.1212 125.63 22.6061 554.747 -106.379 141.536 -98.7581 -1197.96 ENERGY: 1268200 6436.7301 12322.5668 4987.1268 248.2325 -113349.4903 998.6345 3.0026 0.0000 35317.7355 -53035.4614 309.4320 -88353.1969 -52853.2175 309.9873 -12668.5584 -236.7769 454601.6252 -9.3397 -11.0797 LDB: ============= START OF LOAD BALANCING ============== 29538.8 LDB: ============== END OF LOAD BALANCING =============== 29538.8 SMD 1268300 -11.9291 -11.8614 0.451988 0 0 -538.948 PRESSURE: 1268300 -11375 -10.7605 -151.199 -10.7605 -11237.3 -279.912 -156.874 -278.152 -12953.3 GPRESSURE: 1268300 890.457 349.041 -70.1117 42.4636 813.965 -138.142 -77.0349 -213.922 -905.686 PRESSAVG: 1268300 667.332 9.00523 -3.23024 9.00523 416.013 -202.853 -5.51161 -203.353 -1146.79 GPRESSAVG: 1268300 666.637 22.093 9.3083 5.66563 417.418 -197.236 -3.16935 -193.999 -1144.93 ENERGY: 1268300 6403.0736 12302.7918 4986.2313 254.1385 -113147.5774 975.9103 2.2627 0.0000 35195.2916 -53027.8776 308.3593 -88223.1692 -52845.5650 309.2461 -11855.1815 266.2454 453623.0138 -21.1485 -20.2917 LDB: ============= START OF LOAD BALANCING ============== 29541.1 LDB: TIME 29541.1 LOAD: AVG 1.53751 MAX 1.58777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25475 LDB: TIME 29541.1 LOAD: AVG 1.53751 MAX 1.58777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25475 LDB: ============== END OF LOAD BALANCING =============== 29541.1 SMD 1268400 -11.5846 -12.0676 0.977985 0 0 -575.563 PRESSURE: 1268400 -11259.9 -125.679 -99.0505 -125.679 -11716.7 -385.288 -102.493 -389.386 -13471.4 GPRESSURE: 1268400 687.304 229.069 -125.939 -8.74196 280.251 -334.654 -45.9653 -304.343 -1262.28 PRESSAVG: 1268400 776.685 -2.75246 22.3625 -2.75246 431.471 -136.138 12.5945 -135.194 -1242.13 GPRESSAVG: 1268400 776.01 -17.125 17.5942 6.21139 430.946 -134.829 8.1491 -145.064 -1241.16 ENERGY: 1268400 6352.3508 12327.2689 5006.6851 256.8548 -113093.8791 898.4519 3.3019 0.0000 35175.9359 -53073.0299 308.1897 -88248.9659 -52888.4288 309.4789 -12149.3369 -98.2411 454329.7049 -11.3262 -11.4007 SMD 1268500 -12.0867 -12.1716 0.931866 0 0 -572.428 PRESSURE: 1268500 -11299.2 17.9704 -48.5026 17.9704 -11930.1 -191.7 -55.6043 -185.394 -13145 GPRESSURE: 1268500 891.713 136.31 18.1885 168.169 241.029 13.8752 227.89 147.394 -881.598 PRESSAVG: 1268500 658.474 127.169 -51.8681 127.169 433.287 -160.278 -56.4595 -161.086 -1103.47 GPRESSAVG: 1268500 653.451 116.687 -58.0511 133.241 432.795 -154.626 -46.1339 -159.394 -1106.61 ENERGY: 1268500 6354.7165 12350.5826 4977.8912 261.6646 -113045.7553 1022.4193 1.7893 0.0000 35000.9409 -53075.7510 306.6565 -88076.6919 -52889.2066 308.6755 -12124.7505 83.7149 454663.1968 -3.9029 -6.7877 SMD 1268600 -11.8795 -12.1811 1.08286 0 0 -582.989 PRESSURE: 1268600 -11507.6 -149.667 -206.846 -149.667 -12134.4 -34.216 -211.147 -24.9463 -13117.8 GPRESSURE: 1268600 863.314 -159.459 4.02819 -66.2838 -10.5394 -249.23 -65.0236 34.0153 -1011.25 PRESSAVG: 1268600 640.217 142.921 2.27559 142.921 400.424 -105.403 -0.33167 -99.3229 -1087.33 GPRESSAVG: 1268600 644.162 159.428 9.7727 124.187 406.636 -109.285 -3.71008 -94.7418 -1084.49 ENERGY: 1268600 6418.4493 12361.6641 4963.8239 238.1486 -113392.2232 1128.3398 0.8219 0.0000 35298.1342 -52982.8413 309.2603 -88280.9755 -52799.3005 309.0155 -12253.2820 -52.8259 453900.5188 -15.5629 -11.2319 SMD 1268700 -12.2055 -12.0474 0.859365 0 0 -567.53 PRESSURE: 1268700 -11612.8 362.578 196.94 362.578 -11862.7 -107.802 184.297 -94.721 -13122.7 GPRESSURE: 1268700 818.851 255.882 -27.7369 171.205 501.651 -172.218 147.075 -189.112 -819.795 PRESSAVG: 1268700 596.803 41.0304 -77.4134 41.0304 359.755 -59.4799 -89.2051 -46.2386 -977.805 GPRESSAVG: 1268700 593.202 32.9325 -74.8987 49.6295 366.79 -58.2708 -97.1268 -45.6076 -982.564 ENERGY: 1268700 6451.2197 12251.3387 4977.2584 256.5836 -113218.6691 1149.6872 1.3040 0.0000 35234.3186 -52896.9589 308.7012 -88131.2776 -52711.1998 309.4319 -12199.4188 166.9023 454633.4124 -7.0825 -7.5238 SMD 1268800 -12.3833 -11.897 1.05585 0 0 -581.251 PRESSURE: 1268800 -11935.8 274.239 -422.01 274.239 -12165.8 -21.1044 -441.177 -9.65377 -13956.2 GPRESSURE: 1268800 533.599 32.0828 -321.94 78.8862 455.162 -102.611 -204.167 48.5865 -1532.91 PRESSAVG: 1268800 614.059 -15.6134 -174.3 -15.6134 415.757 -168.963 -193.019 -158.659 -1050.29 GPRESSAVG: 1268800 619.19 -10.004 -181.012 -17.937 412.372 -168.405 -189.278 -164.129 -1050.96 ENERGY: 1268800 6435.1266 12228.7371 4961.6946 257.2970 -113545.3759 1313.1648 2.5434 0.0000 35442.8290 -52903.9835 310.5280 -88346.8125 -52713.3680 310.2174 -12685.9057 -181.3819 454325.5486 -6.8260 -6.4653 SMD 1268900 -12.2081 -11.9194 0.929054 0 0 -572.511 PRESSURE: 1268900 -11248.6 192.459 -340.018 192.459 -11465.2 -306.125 -349.124 -308.921 -13118.1 GPRESSURE: 1268900 994.62 74.6967 -72.9645 141.061 723.847 -219.24 -107.323 -158.681 -1077.16 PRESSAVG: 1268900 662.382 96.7524 -94.704 96.7524 419.963 -46.1076 -108.646 -44.133 -1086 GPRESSAVG: 1268900 660.99 104.172 -86.2071 90.9667 410.661 -47.6772 -112.68 -36.9443 -1081.28 ENERGY: 1268900 6369.3676 12198.5863 4968.3804 246.9455 -113142.7823 1101.2098 1.2928 0.0000 35372.4518 -52884.5481 309.9114 -88256.9999 -52696.0753 309.9967 -11943.9540 213.7688 454923.7181 -1.2172 -3.2114 SMD 1269000 -11.9451 -12.2705 1.05441 0 0 -581.29 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1269000 -11862.9 49.2125 -176.263 49.2125 -12541.2 -61.8871 -184.431 -57.0265 -13266.2 GPRESSURE: 1269000 203.102 -51.8325 -9.17829 99.7063 -199.15 -45.596 -10.7467 77.3683 -1421.28 PRESSAVG: 1269000 649.499 20.8914 -132.136 20.8914 464.676 6.83626 -141.053 12.1081 -1015.64 GPRESSAVG: 1269000 644.999 16.6768 -135.916 34.3179 470.39 12.4726 -137.097 12.7332 -1023.65 TIMING: 1269000 CPU: 29512.9, 0.0232958/step Wall: 29512.9, 0.0232958/step, 30.6146 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1269000 6455.7991 12277.7922 5024.4426 252.8668 -113369.9009 1141.8827 2.0263 0.0000 35327.3561 -52887.7352 309.5163 -88215.0913 -52700.6899 309.9633 -12556.7537 -472.4425 454833.0717 32.8444 30.5803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1269000 WRITING COORDINATES TO DCD FILE AT STEP 1269000 WRITING COORDINATES TO RESTART FILE AT STEP 1269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1269000 FINISHED WRITING RESTART VELOCITIES SMD 1269100 -11.7838 -12.1761 1.28879 0 0 -597.643 PRESSURE: 1269100 -10839.8 -63.7946 -192.547 -63.7946 -11579.9 146.293 -209.431 145.411 -12933.9 GPRESSURE: 1269100 1154.71 -135.237 60.8077 44.7789 657.092 245.247 -80.7073 163.867 -611.616 PRESSAVG: 1269100 660.517 0.818097 -4.55184 0.818097 338.745 26.619 -15.4833 28.5585 -1025.87 GPRESSAVG: 1269100 669.951 -4.8756 -2.90509 -6.27078 331.95 25.6879 -9.25482 24.1179 -1019.4 ENERGY: 1269100 6422.4354 12449.7228 5023.4022 256.6453 -113594.3226 1438.8401 3.2573 0.0000 35072.1840 -52927.8357 307.2807 -88000.0197 -52740.6129 310.1026 -11784.5396 400.0616 454696.2487 -8.8690 -5.8345 SMD 1269200 -11.9194 -12.2203 0.971084 0 0 -575.639 PRESSURE: 1269200 -11661.8 162.286 -195.162 162.286 -11817.5 205.645 -207.087 199.714 -13147.7 GPRESSURE: 1269200 564.257 123.129 112.904 155.155 614.109 160.419 32.6145 296.181 -870.604 PRESSAVG: 1269200 742.503 110.913 -103.01 110.913 421.29 -47.2954 -115.902 -49.5012 -1089.12 GPRESSAVG: 1269200 740.295 113.52 -103.882 107.12 426.057 -54.6871 -124.346 -56.1221 -1086.36 ENERGY: 1269200 6422.9633 12226.5965 4983.7893 246.2895 -113381.4370 1270.3300 2.5320 0.0000 35279.5378 -52949.3986 309.0974 -88228.9364 -52761.3763 309.4622 -12208.9855 102.5870 454583.9057 24.8919 26.6656 SMD 1269300 -11.9822 -12.1794 0.651021 0 0 -553.471 PRESSURE: 1269300 -11537.4 137.237 -390.406 137.237 -12300.5 -314.47 -390.204 -308.007 -12887.8 GPRESSURE: 1269300 770.452 5.93367 -198.769 66.3213 539.119 -156.942 -29.1987 -202.869 -689.252 PRESSAVG: 1269300 634.771 140.89 -56.8292 140.89 365.407 -31.538 -62.0203 -27.0362 -1084.84 GPRESSAVG: 1269300 630.182 137.187 -56.0441 132.383 364.004 -33.5989 -56.7874 -22.2711 -1091.08 ENERGY: 1269300 6421.2787 12148.4123 5068.0179 243.6001 -113638.4124 1470.9436 3.3186 0.0000 35274.2148 -53008.6262 309.0507 -88282.8410 -52821.7096 309.6851 -12241.8906 206.7726 453778.1284 -28.2194 -32.2971 SMD 1269400 -11.6873 -12.0223 0.813708 0 0 -564.844 PRESSURE: 1269400 -11304.2 -159.254 -40.798 -159.254 -11823.4 -451.387 -36.9926 -445.549 -13529.9 GPRESSURE: 1269400 585.031 -147.217 41.2257 20.1653 436.434 -330.502 23.6624 -346.782 -1136.53 PRESSAVG: 1269400 736.784 0.508183 -118.946 0.508183 389.721 -140.283 -115.994 -132.503 -1034 GPRESSAVG: 1269400 731.049 4.20135 -115.173 12.2142 393.004 -132.256 -117.587 -128.172 -1025.66 ENERGY: 1269400 6378.2033 12290.8454 4973.9366 262.7943 -113119.6423 1005.9213 2.8501 0.0000 35353.2660 -52851.8253 309.7433 -88205.0913 -52653.8714 309.6788 -12219.1392 -38.3562 455897.6666 30.8351 32.7977 SMD 1269500 -11.6258 -12.0796 0.802822 0 0 -564.157 PRESSURE: 1269500 -11661.3 473.962 77.5958 473.962 -12062.7 -180.749 75.5269 -190.287 -12851.1 GPRESSURE: 1269500 293.254 137.37 98.6327 126.956 -82.1646 -204.652 -59.0927 -147.47 -990.04 PRESSAVG: 1269500 672.638 137.481 18.3349 137.481 326.405 -59.0844 20.3213 -58.8546 -1149.4 GPRESSAVG: 1269500 670.785 128.423 14.1171 139.752 320.78 -71.4446 15.6556 -56.2378 -1153.11 ENERGY: 1269500 6330.8832 12311.8682 4994.0688 253.8328 -113167.2788 1027.7503 2.7473 0.0000 35425.1198 -52821.0085 310.3729 -88246.1283 -52631.2766 310.0167 -12191.6951 -259.6501 456227.6807 -50.1178 -53.8493 SMD 1269600 -11.7665 -11.8545 0.687904 0 0 -556.242 PRESSURE: 1269600 -11700.4 550.717 -144.084 550.717 -11466.7 4.8052 -156.685 -5.38526 -13235.9 GPRESSURE: 1269600 347.993 212.409 86.4055 259.47 597.694 -17.8177 -29.2484 -77.8969 -1306.99 PRESSAVG: 1269600 690.358 198.572 -119.79 198.572 411.305 -111.885 -127.696 -122.922 -1060.97 GPRESSAVG: 1269600 704.601 204.711 -118.406 186.323 406.015 -104.871 -115.614 -123.86 -1065.23 ENERGY: 1269600 6351.1971 12233.2182 4987.0365 246.7644 -113113.1516 1125.3786 3.6879 0.0000 35236.7510 -52929.1180 308.7225 -88165.8690 -52740.6809 309.7097 -12134.3514 -120.4343 456435.0749 13.5642 15.1302 SMD 1269700 -11.7991 -12.0213 0.807947 0 0 -564.652 PRESSURE: 1269700 -11338.4 68.902 -167.99 68.902 -12181.4 -65.8959 -192.575 -71.9997 -13481.9 GPRESSURE: 1269700 470.429 94.723 -234.57 216.649 183.414 -272.981 -386.291 8.65492 -1507.73 PRESSAVG: 1269700 768.21 175.466 -80.4718 175.466 263.257 -16.218 -99.0117 -27.181 -1095.67 GPRESSAVG: 1269700 771.176 163.965 -87.8695 182.101 277.258 -9.10701 -100.478 -42.3854 -1102.55 ENERGY: 1269700 6357.7223 12291.7002 4970.9799 261.2246 -113423.2240 1208.8605 3.0302 0.0000 35405.1503 -52924.5558 310.1979 -88329.7061 -52737.2158 309.8599 -12333.8938 -284.6305 456228.2890 -21.4009 -18.0377 SMD 1269800 -11.822 -12.1345 0.900164 0 0 -571.129 PRESSURE: 1269800 -10804.9 199.516 -82.3714 199.516 -11419.4 99.4351 -112.19 104.997 -13029.3 GPRESSURE: 1269800 1218.03 51.8701 63.1864 49.3046 566.579 21.7266 -27.1486 199.46 -888.772 PRESSAVG: 1269800 772.566 64.4854 -48.8415 64.4854 400.096 -2.64717 -72.2945 -4.72032 -1147.58 GPRESSAVG: 1269800 760.347 73.1223 -49.6451 68.5464 399.189 -6.78201 -80.5273 5.55967 -1136.22 ENERGY: 1269800 6361.3928 12313.3065 4986.6671 249.5806 -113356.4716 1340.4484 3.2055 0.0000 35191.6398 -52910.2308 308.3273 -88101.8707 -52719.6690 309.8896 -11751.1840 298.6110 455659.5312 8.3620 7.7711 SMD 1269900 -11.9542 -12.0509 0.962683 0 0 -575.542 PRESSURE: 1269900 -11626.2 347.208 -169.977 347.208 -11383.2 20.317 -193.358 33.8906 -13672.7 GPRESSURE: 1269900 878.572 -97.6002 13.6186 73.5638 628.258 54.718 24.3802 -77.6036 -1263.3 PRESSAVG: 1269900 663.677 52.444 -44.6406 52.444 432.014 -31.6261 -72.6351 -21.0505 -1081.02 GPRESSAVG: 1269900 682.686 59.6429 -38.9461 51.8906 423.125 -33.5515 -70.8009 -18.9933 -1083.55 ENERGY: 1269900 6583.0848 12300.5194 4989.2644 234.2578 -113362.2262 1342.5288 4.4309 0.0000 34930.1775 -52977.9627 306.0365 -87908.1402 -52794.3665 309.5292 -12227.3653 81.1764 455536.3369 4.8902 7.4206 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1270000 -11.8223 -12.2284 0.680816 0 0 -556.028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1270000 -11797.9 139.241 -58.6093 139.241 -11939.9 -295.998 -79.0503 -294.565 -13679.6 GPRESSURE: 1270000 404.472 123.719 34.6276 85.2094 192.992 -177.843 -197.153 -272.538 -1260.95 PRESSAVG: 1270000 783.433 113.651 31.1126 113.651 398.465 -118.709 12.0082 -108.657 -1245.75 GPRESSAVG: 1270000 775.058 114.311 33.973 105.843 402.267 -123.529 12.5776 -102.952 -1245 TIMING: 1270000 CPU: 29536.3, 0.0233117/step Wall: 29536.3, 0.0233117/step, 30.6289 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270000 6338.1899 12226.6999 5006.4564 248.9823 -113322.3076 1107.9201 3.4621 0.0000 35450.0742 -52940.5228 310.5915 -88390.5970 -52758.0303 309.6992 -12472.4761 -221.1612 455566.2438 -21.2829 -22.5571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1270000 WRITING COORDINATES TO DCD FILE AT STEP 1270000 WRITING COORDINATES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART VELOCITIES SMD 1270100 -11.8876 -11.8995 0.87703 0 0 -569.73 PRESSURE: 1270100 -11616 -198.764 97.9287 -198.764 -11877.1 -285.57 68.9895 -294.934 -12878.9 GPRESSURE: 1270100 799.146 14.8518 203.005 -108.497 571.198 -221.994 -17.2168 -266.503 -1004.79 PRESSAVG: 1270100 785.077 57.9556 -9.7355 57.9556 423.886 -65.84 -32.6365 -72.0581 -1156.44 GPRESSAVG: 1270100 777.989 39.3869 -15.8614 72.4679 427.014 -56.5391 -32.0027 -90.0779 -1160.28 ENERGY: 1270100 6369.0467 12408.4057 5003.5397 247.7495 -113441.8625 1290.7944 3.7105 0.0000 35215.5551 -52903.0608 308.5368 -88118.6159 -52719.2426 309.9676 -12123.9831 121.8504 455930.7415 17.5068 14.9086 SMD 1270200 -11.7225 -12.0979 0.80447 0 0 -564.758 PRESSURE: 1270200 -12335.8 186.304 322.076 186.304 -11895.3 -73.2656 297.573 -86.4869 -13695.7 GPRESSURE: 1270200 158.544 33.7506 75.8477 321.218 384.236 71.9577 72.2512 -49.3278 -1286.99 PRESSAVG: 1270200 753.807 42.0032 93.0741 42.0032 304.316 -154.589 66.3057 -167.934 -1093.73 GPRESSAVG: 1270200 756.364 64.3406 93.3753 30.3082 303.199 -160.911 58.1039 -153.479 -1089.95 ENERGY: 1270200 6259.2225 12205.5984 4996.9608 255.7305 -113415.0071 1229.6987 3.4572 0.0000 35570.9163 -52893.4228 311.6502 -88464.3390 -52699.5059 310.4539 -12642.2811 -248.0686 456644.6254 -11.8683 -10.1277 SMD 1270300 -11.7371 -11.918 0.846948 0 0 -567.779 PRESSURE: 1270300 -11488.3 -162.549 279.205 -162.549 -12100.4 -438.685 256.3 -446.531 -12456.6 GPRESSURE: 1270300 738.663 -175.389 165.127 -121.8 448.735 -367.377 263.192 -289.773 -575.185 PRESSAVG: 1270300 733.029 122.664 49.2887 122.664 393.957 -52.1517 26.8355 -61.8043 -1054.49 GPRESSAVG: 1270300 733.478 117.114 57.5339 124.633 384.628 -48.8662 30.151 -60.3704 -1055.77 ENERGY: 1270300 6451.2874 12170.6700 5060.5290 243.8792 -113413.0718 1309.1598 3.2198 0.0000 35369.3146 -52805.0119 309.8839 -88174.3265 -52622.3498 310.1722 -12015.1018 204.0710 455475.3469 24.1662 20.7779 SMD 1270400 -11.8855 -12.0615 1.00596 0 0 -578.896 PRESSURE: 1270400 -11792.7 150.52 151.673 150.52 -12227.6 -175.223 139.335 -176.093 -13283 GPRESSURE: 1270400 451.276 162.799 11.7368 70.7264 329.29 -86.7176 72.3011 -159.751 -1297.99 PRESSAVG: 1270400 681.389 87.791 52.5962 87.791 333.629 -67.8641 32.2012 -72.6556 -1006.06 GPRESSAVG: 1270400 679.931 90.8433 39.4847 92.0823 340.616 -67.7532 36.9451 -81.1674 -1007.01 ENERGY: 1270400 6373.6711 12258.6060 4972.8175 261.0884 -113088.3047 1200.2202 1.8906 0.0000 35371.2133 -52648.7975 309.9006 -88020.0108 -52463.1198 310.8050 -12434.4322 -172.4750 456714.4667 2.9854 4.5123 SMD 1270500 -11.7513 -12.0916 0.897202 0 0 -571.409 PRESSURE: 1270500 -11238.6 -94.1665 77.4451 -94.1665 -11097.7 -118.899 63.4273 -118.614 -12982.2 GPRESSURE: 1270500 1000.8 -18.245 -111.978 75.6095 897.692 -31.6787 -141.915 8.89549 -774.375 PRESSAVG: 1270500 639.846 91.239 161.243 91.239 362.738 -64.5385 152.656 -63.4152 -1043.31 GPRESSAVG: 1270500 638.416 91.9759 165.688 86.2441 360.74 -65.9631 142.972 -62.8633 -1040.5 ENERGY: 1270500 6369.7840 12219.4227 5007.4873 253.7692 -113379.3797 1313.1531 1.4350 0.0000 35587.6479 -52626.6803 311.7968 -88214.3282 -52437.9842 310.8028 -11772.8207 374.7076 456114.4889 -13.5762 -13.7810 SMD 1270600 -11.7343 -12.0456 1.26058 0 0 -596.726 PRESSURE: 1270600 -11327.7 -81.1552 442.97 -81.1552 -11684.1 -452.789 428.632 -458.338 -13284.4 GPRESSURE: 1270600 791.087 227.737 87.5317 29.317 499 -282.222 78.351 -228.298 -1163.71 PRESSAVG: 1270600 632.465 12.9459 126.333 12.9459 447.788 -165.207 112.604 -165.907 -1083.17 GPRESSAVG: 1270600 635.735 12.3022 125.68 13.2128 443.999 -156.714 129.212 -165.469 -1084.78 ENERGY: 1270600 6398.3553 12434.5366 5034.9801 237.5259 -113114.0492 1097.5114 1.0710 0.0000 35293.0111 -52617.0580 309.2154 -87910.0691 -52430.8878 310.9422 -12098.7653 42.1255 456808.7376 -0.9728 -1.6813 SMD 1270700 -12.1951 -12.2177 0.918022 0 0 -572.995 PRESSURE: 1270700 -11882.8 -136.961 81.0642 -136.961 -11612.1 -440.189 76.7274 -442.229 -12976.1 GPRESSURE: 1270700 501.614 89.0789 -48.9427 -111.729 605.847 -479.6 -114.483 -190.877 -918.833 PRESSAVG: 1270700 695.593 48.2342 153.917 48.2342 480.551 -100.91 145.815 -105.241 -1132.89 GPRESSAVG: 1270700 690.572 50.1451 161.098 43.9108 494.809 -113.517 135.101 -103.887 -1130.74 ENERGY: 1270700 6445.7626 12278.8369 4984.0773 253.3455 -113140.2644 1248.9257 0.8535 0.0000 35364.9088 -52563.5541 309.8453 -87928.4629 -52370.6198 310.3995 -12156.9914 62.8759 455985.1828 14.4171 18.2126 SMD 1270800 -12.0272 -12.1542 1.24026 0 0 -595.453 PRESSURE: 1270800 -11747.9 -305.622 243.426 -305.622 -11790.5 -214.674 241.416 -211.53 -13699.2 GPRESSURE: 1270800 391.511 -46.8605 129.895 -99.8718 369.833 -90.9266 308.265 80.1101 -1422.63 PRESSAVG: 1270800 679.525 -21.6979 47.4434 -21.6979 461.289 -73.9155 44.0037 -72.8033 -1179.35 GPRESSAVG: 1270800 689.302 -27.7118 44.4498 -8.55458 446.32 -72.3355 40.5577 -78.0836 -1175.38 ENERGY: 1270800 6388.3536 12322.0476 4999.3446 250.4268 -113005.8301 1048.4028 1.0385 0.0000 35388.0654 -52608.1507 310.0482 -87996.2161 -52418.2192 310.4481 -12412.5373 -220.4279 456090.7975 -12.8462 -13.2512 SMD 1270900 -12.1072 -12.2811 1.22963 0 0 -594.784 PRESSURE: 1270900 -11086.1 -233.015 60.3477 -233.015 -11489.9 -565.502 53.4907 -560.322 -13176.8 GPRESSURE: 1270900 877.804 -8.53469 345.215 -84.4675 813.905 -259.836 -12.8302 -351.566 -928.912 PRESSAVG: 1270900 750.178 86.5047 80.9702 86.5047 408.798 -97.8976 80.9983 -95.5152 -1137.54 GPRESSAVG: 1270900 748.882 81.5555 79.4262 72.1185 410.661 -83.2053 84.4754 -91.1545 -1144.36 ENERGY: 1270900 6458.8096 12318.1867 4988.7010 254.3964 -113356.9046 1330.3537 0.6241 0.0000 35428.6500 -52577.1830 310.4038 -88005.8330 -52391.4501 310.6592 -11917.5929 254.2659 454614.1557 7.1445 5.0609 SMD 1271000 -12.2886 -12.3329 1.03259 0 0 -581.164 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1271000 -11802.3 -63.6879 -7.80072 -63.6879 -12365.3 -306.467 -19.3473 -309.711 -13442.1 GPRESSURE: 1271000 432.044 -31.0294 -0.914641 76.9008 66.6439 -16.7033 19.1024 -44.6861 -1248.27 PRESSAVG: 1271000 806.258 32.8925 75.0405 32.8925 459.965 -101.471 64.4955 -101.541 -1168.96 GPRESSAVG: 1271000 792.295 33.2618 82.7702 46.4012 467.364 -106.909 69.9187 -112.204 -1171.49 TIMING: 1271000 CPU: 29559.5, 0.0232793/step Wall: 29559.5, 0.0232793/step, 30.5799 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1271000 6404.8186 12391.7981 5000.8853 258.7522 -113279.7069 1071.8821 0.7396 0.0000 35474.9990 -52675.8322 310.8099 -88150.8311 -52489.4643 311.3801 -12536.5574 -249.8599 455186.4789 32.4218 29.3882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1271000 WRITING COORDINATES TO DCD FILE AT STEP 1271000 WRITING COORDINATES TO RESTART FILE AT STEP 1271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1271000 FINISHED WRITING RESTART VELOCITIES SMD 1271100 -12.0975 -12.2904 1.04843 0 0 -582.333 PRESSURE: 1271100 -11209.3 236.281 -114.878 236.281 -11574 -44.9206 -124.799 -44.8731 -13386.2 GPRESSURE: 1271100 908.592 383.925 14.4239 131.362 316.161 41.3548 -36.177 110.386 -1108.13 PRESSAVG: 1271100 851.782 -15.2117 74.2823 -15.2117 464.523 -56.6486 63.7912 -57.987 -1164.53 GPRESSAVG: 1271100 851.06 -21.8884 62.7207 -12.5539 460.822 -59.753 63.9335 -43.6384 -1160.5 ENERGY: 1271100 6443.1389 12294.9717 5038.3453 266.9793 -113375.0046 1237.3879 1.1148 0.0000 35405.8828 -52687.1838 310.2043 -88093.0667 -52504.3333 311.3944 -12056.5024 38.8760 454633.2431 50.5915 50.4615 SMD 1271200 -12.0881 -12.255 0.878493 0 0 -570.596 PRESSURE: 1271200 -10661.4 125.309 -160.326 125.309 -11495.7 -494.706 -175.04 -483.01 -13407.6 GPRESSURE: 1271200 1241.9 -29.5329 103.053 128.095 497.016 -177.027 53.9882 -190.793 -1142.27 PRESSAVG: 1271200 727.871 8.61988 48.6577 8.61988 563.146 -93.5164 35.6605 -89.7603 -1283.54 GPRESSAVG: 1271200 734.526 16.3065 52.7053 4.02066 557.532 -90.0956 34.2446 -95.6472 -1282.79 ENERGY: 1271200 6320.8244 12334.2539 5055.7519 250.5838 -113223.3995 1175.6238 1.2012 0.0000 35414.2044 -52670.9562 310.2772 -88085.1606 -52482.1875 310.9643 -11854.8945 198.8807 454303.5883 2.4935 3.0879 SMD 1271300 -12.1016 -12.0828 1.22677 0 0 -594.863 PRESSURE: 1271300 -11092 -421.015 -313.911 -421.015 -11905.9 -20.7125 -316.052 -18.8297 -13405.7 GPRESSURE: 1271300 589.918 -390.626 -6.1009 -290.56 455.07 -34.451 -130.703 -39.3149 -1177.71 PRESSAVG: 1271300 632.186 -106.737 -14.9296 -106.737 523.751 33.2126 -24.7398 41.9201 -1106.17 GPRESSAVG: 1271300 634.45 -99.8855 -15.7689 -112.228 530.904 35.9196 -18.6627 39.6441 -1103.9 ENERGY: 1271300 6372.6524 12309.8542 5032.5917 268.8498 -113132.6924 1064.4991 0.7436 0.0000 35288.9627 -52794.5388 309.1799 -88083.5015 -52612.5742 310.0233 -12134.5181 -44.2396 454785.2168 16.5898 20.4862 SMD 1271400 -11.9704 -12.4117 1.2077 0 0 -593.608 PRESSURE: 1271400 -11084.2 -273.566 -286.174 -273.566 -11492.1 -161.597 -282.101 -173.647 -13205.7 GPRESSURE: 1271400 769.493 -3.11424 -111.239 -121.292 774.352 -7.02985 -7.19287 -1.53786 -1017.01 PRESSAVG: 1271400 711.002 -59.3878 23.1464 -59.3878 549.052 -93.0394 26.0065 -98.4649 -1222.02 GPRESSAVG: 1271400 713.297 -63.1478 25.8531 -59.7226 549.971 -114.606 24.8012 -88.3647 -1222.51 ENERGY: 1271400 6480.2849 12137.8066 5029.0195 265.3200 -113314.9889 1172.7200 0.7393 0.0000 35414.8947 -52814.2038 310.2833 -88229.0986 -52633.5191 310.1223 -11927.3191 175.6130 454365.0693 12.6787 13.5862 SMD 1271500 -12.2341 -12.1861 1.28462 0 0 -599.022 PRESSURE: 1271500 -11667.5 -163.047 -103.281 -163.047 -11914.8 -190.448 -88.4855 -209.541 -13328.9 GPRESSURE: 1271500 292.517 -167.443 75.8696 215.425 288.967 -32.9776 -47.4194 -226.27 -1302.41 PRESSAVG: 1271500 776.727 -38.8797 16.954 -38.8797 407.081 15.2289 26.8492 2.32985 -1188.47 GPRESSAVG: 1271500 777.553 -38.5998 12.6774 -36.8089 403.687 28.7168 32.7638 -1.22041 -1186.07 ENERGY: 1271500 6434.9805 12316.5750 5042.0194 261.2793 -113256.9579 1099.6617 2.5414 0.0000 35214.7726 -52885.1281 308.5299 -88099.9007 -52705.4347 309.3610 -12303.7179 -240.3085 455241.2474 -1.5554 -1.6103 SMD 1271600 -12.0855 -12.383 1.1648 0 0 -590.766 PRESSURE: 1271600 -11688.8 -361.188 -244.185 -361.188 -11569.1 -9.95015 -232.991 -26.4834 -13426.1 GPRESSURE: 1271600 481.943 -251.092 -144.3 -150.287 300.935 -113.428 40.5651 -413.445 -1130.92 PRESSAVG: 1271600 599.435 -60.3409 -47.8426 -60.3409 492.615 14.039 -36.4728 -7.24551 -1124.04 GPRESSAVG: 1271600 600.726 -53.8389 -44.1278 -63.9592 498.443 12.7755 -25.4899 -2.72236 -1130.06 ENERGY: 1271600 6540.4127 12177.3636 4996.9623 239.1225 -113291.3261 1107.0388 1.7442 0.0000 35284.2184 -52944.4635 309.1384 -88228.6819 -52760.0691 309.3666 -12227.9689 -116.0153 455430.7620 -10.6646 -10.2983 SMD 1271700 -12.3045 -11.942 0.910168 0 0 -573.144 PRESSURE: 1271700 -11781.5 -185.807 -38.9397 -185.807 -11826.1 29.8062 -27.7267 14.6307 -13198.7 GPRESSURE: 1271700 332.023 39.5826 -72.4535 54.8582 226.305 -80.7059 -42.3219 -85.0013 -1043.71 PRESSAVG: 1271700 656.889 -58.739 58.9699 -58.739 498.378 4.49645 68.7795 -10.1692 -1130.86 GPRESSAVG: 1271700 659.482 -67.4088 56.9208 -59.0014 492.823 -5.17379 44.8279 -7.99054 -1125.14 ENERGY: 1271700 6485.0423 12348.8214 5068.5423 244.7960 -113242.2963 1133.0379 2.9315 0.0000 35070.7623 -52888.3626 307.2682 -87959.1249 -52703.5535 309.5989 -12268.7534 -161.7936 455458.6716 8.1339 9.0541 SMD 1271800 -12.2878 -12.1471 1.02341 0 0 -581.082 PRESSURE: 1271800 -11701.4 -305.512 127.76 -305.512 -11982.5 155.661 135.125 146.215 -13140.2 GPRESSURE: 1271800 431.428 -65.9169 3.37826 -79.6245 155.786 121.413 15.0729 -62.1302 -1102.8 PRESSAVG: 1271800 663.541 -62.0445 -122.949 -62.0445 392.455 99.6328 -110.682 88.0432 -1051.49 GPRESSAVG: 1271800 664.21 -69.0491 -123.044 -47.6137 392.768 111.589 -104.043 78.2229 -1051.46 ENERGY: 1271800 6397.0981 12328.9658 5001.6135 278.7603 -113123.7413 1003.1333 2.0382 0.0000 35295.0961 -52817.0359 309.2337 -88112.1320 -52632.7104 309.9104 -12274.6934 -171.8604 455891.4044 1.5032 1.8393 SMD 1271900 -12.3857 -12.6224 0.800374 0 0 -565.654 PRESSURE: 1271900 -11245.2 -253.779 -124.159 -253.779 -10652.1 180.785 -118.6 176.2 -12667.9 GPRESSURE: 1271900 1053.6 -115.097 -60.9555 -6.66531 1408.88 151.255 -63.2572 176.58 -546.112 PRESSAVG: 1271900 602.261 40.6974 -50.4131 40.6974 500.011 16.6735 -41.5887 7.15042 -1206.12 GPRESSAVG: 1271900 602.027 48.8707 -52.0327 35.6194 499.003 10.5557 -41.61 20.8256 -1211.82 ENERGY: 1271900 6308.2788 12235.0432 5025.0641 244.7010 -113170.6306 1301.4412 1.2565 0.0000 35294.6139 -52760.2319 309.2295 -88054.8458 -52571.4652 309.2576 -11521.7575 638.7917 455133.1683 -34.6166 -36.9316 SMD 1272000 -12.6245 -12.3021 0.92905 0 0 -574.664 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1272000 -11775.8 -226.534 91.854 -226.534 -11731.6 301.136 100.682 297.428 -13725.9 GPRESSURE: 1272000 449.324 -53.7108 59.9718 25.0345 425.956 258.793 205.987 338.014 -1754.96 PRESSAVG: 1272000 600.708 -46.5199 34.8964 -46.5199 467.495 22.4255 42.2019 19.9995 -1115.72 GPRESSAVG: 1272000 585.671 -42.5862 38.5994 -56.1747 471.013 24.6252 40.3051 8.04435 -1110.71 TIMING: 1272000 CPU: 29582.8, 0.0233035/step Wall: 29582.8, 0.0233035/step, 30.6052 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1272000 6339.8341 12269.0758 5031.6970 258.8164 -113417.7693 1250.7732 0.9346 0.0000 35554.5639 -52712.0743 311.5070 -88266.6382 -52512.8360 310.3830 -12411.1109 -293.2282 455909.2306 -15.8393 -18.0090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1272000 WRITING COORDINATES TO DCD FILE AT STEP 1272000 WRITING COORDINATES TO RESTART FILE AT STEP 1272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1272000 FINISHED WRITING RESTART VELOCITIES SMD 1272100 -12.5599 -12.7036 0.796509 0 0 -565.525 PRESSURE: 1272100 -11649.4 -174.439 79.191 -174.439 -11346.8 11.9716 84.4644 11.1396 -12909.5 GPRESSURE: 1272100 675.391 -131.816 123.589 -183.242 456.79 -143.428 28.7463 -132.019 -1096.4 PRESSAVG: 1272100 613.327 -12.7858 77.8661 -12.7858 493.297 -126.648 82.0324 -129.02 -1041.68 GPRESSAVG: 1272100 624.835 -20.7594 62.1184 -8.01312 496.152 -127.272 87.9695 -122.147 -1049.74 ENERGY: 1272100 6353.3052 12237.5864 5016.4533 258.2700 -113178.6361 1158.0505 0.8357 0.0000 35386.5906 -52767.5445 310.0353 -88154.1351 -52580.1665 310.6222 -11968.5499 11.9282 456382.8202 21.6490 23.7496 SMD 1272200 -12.31 -12.2824 0.985122 0 0 -578.699 PRESSURE: 1272200 -12099 -86.3422 386.676 -86.3422 -11558.9 228.126 392.952 227.766 -13827.8 GPRESSURE: 1272200 218.689 -61.8189 305.289 -18.2045 410.249 223.15 248.949 232.054 -1683.54 PRESSAVG: 1272200 597.199 -2.58002 83.4742 -2.58002 429.473 7.73578 90.8771 5.97726 -1128.37 GPRESSAVG: 1272200 594.566 -3.92838 103.051 0.0380133 422.418 6.29307 84.8748 5.91068 -1114.93 ENERGY: 1272200 6426.7830 12183.8802 5063.2505 253.5057 -112922.2735 1103.3302 1.2675 0.0000 35208.5489 -52681.7075 308.4754 -87890.2564 -52499.0550 310.6138 -12495.2168 -351.5332 456712.9989 -33.8984 -32.6480 LDB: ============= START OF LOAD BALANCING ============== 29632 LDB: ============== END OF LOAD BALANCING =============== 29632 SMD 1272300 -12.2964 -12.4397 1.13798 0 0 -589.389 PRESSURE: 1272300 -11822.1 -26.3919 172.741 -26.3919 -11158.8 -113.184 178.141 -115.579 -13235.3 GPRESSURE: 1272300 636.407 -36.0738 -64.6533 -174.124 730.934 -17.8296 50.8947 -31.9873 -1028.94 PRESSAVG: 1272300 565.672 28.2142 107.373 28.2142 486.073 47.4752 114.743 41.958 -1157.96 GPRESSAVG: 1272300 569.598 21.6435 99.4831 36.5137 490.6 41.1411 113.981 42.322 -1167.5 ENERGY: 1272300 6423.8546 12244.0146 4989.0129 252.4881 -113105.3175 1251.6134 1.4282 0.0000 35256.5317 -52686.3740 308.8958 -87942.9057 -52505.9230 309.9200 -12072.0674 112.8011 457069.1768 -35.4039 -35.7664 LDB: ============= START OF LOAD BALANCING ============== 29634.3 LDB: TIME 29634.3 LOAD: AVG 1.5403 MAX 1.59128 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25699 LDB: TIME 29634.3 LOAD: AVG 1.5403 MAX 1.59128 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25699 LDB: ============== END OF LOAD BALANCING =============== 29634.3 SMD 1272400 -12.3572 -12.2282 1.17065 0 0 -591.728 PRESSURE: 1272400 -11663.5 107.478 63.7677 107.478 -11218.7 -240.386 67.1707 -244.088 -13180.9 GPRESSURE: 1272400 601.47 131.641 -40.4491 179.489 779.557 -130.573 -162.171 40.8833 -1029.68 PRESSAVG: 1272400 683.018 37.3934 99.845 37.3934 558.472 9.39828 105.37 8.16858 -1144.83 GPRESSAVG: 1272400 679.026 54.0433 92.0435 18.2543 562.004 7.40791 101.462 8.40482 -1140.37 ENERGY: 1272400 6449.1252 12450.6403 5032.5630 254.4267 -113308.5917 1345.8903 1.7193 0.0000 35179.4378 -52594.7891 308.2204 -87774.2269 -52410.8465 310.1059 -12021.0457 117.1170 455776.7586 32.2215 33.5545 SMD 1272500 -12.114 -12.2073 1.24111 0 0 -596.693 PRESSURE: 1272500 -11964.8 208.882 184.528 208.882 -12128.8 -180.784 168.16 -184.937 -13457.5 GPRESSURE: 1272500 461.57 22.6299 5.38336 122.468 222.559 26.8555 -46.767 -55.5568 -1348.02 PRESSAVG: 1272500 616.901 -2.67977 37.5941 -2.67977 558.709 10.6634 35.9804 3.00949 -1114.7 GPRESSAVG: 1272500 629.259 -14.2806 46.3741 5.31504 543.231 22.2959 31.7392 -8.17534 -1116.67 ENERGY: 1272500 6525.8987 12206.6067 4978.5796 251.7580 -113058.8866 1121.9278 3.4436 0.0000 35467.5420 -52503.1303 310.7445 -87970.6723 -52310.0282 310.9463 -12517.0468 -221.2983 456714.2268 20.3044 18.6067 SMD 1272600 -12.7767 -12.3098 1.22182 0 0 -595.423 PRESSURE: 1272600 -11297.7 -133.546 -95.7632 -133.546 -12016.8 60.9636 -108.282 55.4886 -13052.4 GPRESSURE: 1272600 834.13 6.97587 -45.9262 -42.3622 377.433 53.2352 -5.48149 214.435 -813.729 PRESSAVG: 1272600 669.526 -10.5339 18.3594 -10.5339 477.711 -5.84385 0.187768 -12.2927 -1166.83 GPRESSAVG: 1272600 649.918 0.909798 20.0182 -6.76246 481.823 -5.74492 6.62897 -14.662 -1161.18 ENERGY: 1272600 6456.4432 12309.8939 5052.9074 248.5410 -113149.3599 1181.5586 2.0629 0.0000 35317.8962 -52580.0567 309.4334 -87897.9529 -52395.3833 310.9278 -12122.2904 132.6112 456444.4895 -6.5326 -9.8135 SMD 1272700 -11.8835 -12.2381 1.26706 0 0 -598.635 PRESSURE: 1272700 -11816.6 -249.918 266.792 -249.918 -11562.7 61.2495 258.183 47.7967 -13447.8 GPRESSURE: 1272700 407.372 -80.56 307.155 -323.855 426.938 -35.2334 226.761 -28.4039 -1444.57 PRESSAVG: 1272700 547.052 4.79117 114.725 4.79117 394.482 49.4221 102.422 43.0945 -901.147 GPRESSAVG: 1272700 553.105 4.15757 105.879 12.3184 397.796 42.058 106.589 52.2777 -908.618 ENERGY: 1272700 6459.7024 12234.7748 4940.7798 251.9386 -113113.4528 1124.0524 2.0462 0.0000 35432.5548 -52667.6037 310.4380 -88100.1585 -52483.7937 310.7250 -12275.7214 -203.4215 455725.4876 13.4625 14.0943 SMD 1272800 -12.2908 -11.9927 1.13716 0 0 -589.679 PRESSURE: 1272800 -11936.9 79.2733 -94.2122 79.2733 -11445.8 603.086 -101.665 592.311 -12997.2 GPRESSURE: 1272800 554.128 226.387 -232.637 8.8632 408.665 283.386 -197.354 243.645 -1010.08 PRESSAVG: 1272800 560.531 -60.1364 36.3041 -60.1364 498.28 126.821 27.348 117.519 -952.173 GPRESSAVG: 1272800 559.072 -68.2912 29.3468 -63.2644 495.899 127.717 19.9309 111.839 -947.724 ENERGY: 1272800 6398.4657 12309.9760 4999.1336 268.4811 -113116.1618 1066.6653 1.9240 0.0000 35483.9702 -52587.5458 310.8885 -88071.5160 -52393.8653 311.1564 -12126.6362 -15.7624 456262.3748 35.5460 35.7489 SMD 1272900 -12.4638 -11.6485 0.740835 0 0 -562.213 PRESSURE: 1272900 -10989.6 -204.562 585.005 -204.562 -10878.1 162.232 589.296 140.701 -13051.7 GPRESSURE: 1272900 1179.89 -5.11178 312.641 -40.2328 1066.32 159.625 116.865 84.4682 -929.248 PRESSAVG: 1272900 583.045 -37.5322 16.2675 -37.5322 398.125 86.829 14.3333 72.1007 -1037.8 GPRESSAVG: 1272900 590.167 -41.3792 31.7532 -46.4056 398.932 80.0403 10.8827 70.7592 -1041.32 ENERGY: 1272900 6418.9727 12154.5266 4995.3006 250.9274 -113307.2436 1507.9911 2.3738 0.0000 35428.3262 -52548.8251 310.4010 -87977.1513 -52363.1835 311.2725 -11639.8066 438.9878 456782.2929 -18.8757 -17.4084 SMD 1273000 -12.7254 -11.2338 1.07374 0 0 -585.412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1273000 -11563 -121.091 -44.1765 -121.091 -11781.3 -275.008 -42.0191 -296.906 -13179.8 GPRESSURE: 1273000 786.419 0.937757 44.5629 -151.807 212.215 25.7309 -39.5354 -166.482 -1144.58 PRESSAVG: 1273000 609.744 -1.1617 22.2655 -1.1617 460.861 5.8418 28.0371 -21.6208 -1081.06 GPRESSAVG: 1273000 604.605 0.660385 27.9516 0.0411652 470.195 15.8265 24.6635 -8.82905 -1077.68 TIMING: 1273000 CPU: 29606.4, 0.0235089/step Wall: 29606.4, 0.0235089/step, 30.8685 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1273000 6416.6094 12320.1297 4994.6746 244.5683 -113379.2533 1386.9224 1.6378 0.0000 35583.1067 -52431.6043 311.7571 -88014.7110 -52240.3205 310.9522 -12174.7102 -48.6501 457435.8265 -3.4851 -0.9611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1273000 WRITING COORDINATES TO DCD FILE AT STEP 1273000 WRITING COORDINATES TO RESTART FILE AT STEP 1273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1273000 FINISHED WRITING RESTART VELOCITIES SMD 1273100 -13.1002 -11.2926 0.704981 0 0 -559.86 PRESSURE: 1273100 -11436.8 258.086 75.4857 258.086 -11603.4 292.045 77.3551 285.737 -13558.7 GPRESSURE: 1273100 704.446 133.018 149.179 134.056 501.155 373.273 226.487 310.635 -1269.61 PRESSAVG: 1273100 623.078 -78.2276 91.7177 -78.2276 570.823 99.5304 94.1847 86.1153 -1194.14 GPRESSAVG: 1273100 624.356 -65.6526 80.7281 -82.316 569.082 100.217 108.811 86.7397 -1199.21 ENERGY: 1273100 6404.9039 12346.7498 5022.4185 238.4869 -112959.1369 1054.6853 0.3968 0.0000 35477.3162 -52414.1795 310.8302 -87891.4957 -52232.8760 311.9072 -12199.6359 -21.3369 457767.2430 -0.0800 -1.9230 SMD 1273200 -12.8812 -11.6519 0.834545 0 0 -568.932 PRESSURE: 1273200 -11556.3 237.222 45.4378 237.222 -12127 99.0924 31.1195 99.3867 -13206.9 GPRESSURE: 1273200 497.041 -97.6927 131.659 19.7998 368.844 22.3989 182.057 -19.8816 -1222.87 PRESSAVG: 1273200 695.615 73.2728 111.514 73.2728 562.974 8.8994 105.362 9.08226 -1215.35 GPRESSAVG: 1273200 697.341 61.8615 112.442 79.677 560.055 0.85023 90.3351 -0.987905 -1209.58 ENERGY: 1273200 6366.0102 12304.7042 5004.3640 249.1792 -112703.6394 971.3459 0.7235 0.0000 35401.1164 -52406.1959 310.1626 -87807.3124 -52217.5729 311.1554 -12296.7396 -118.9942 457653.9897 14.4141 15.9375 SMD 1273300 -13.0282 -11.7578 1.1506 0 0 -590.96 PRESSURE: 1273300 -11897.9 -76.7209 -121.014 -76.7209 -11700.3 -31.215 -134.769 -41.5108 -13041 GPRESSURE: 1273300 473.584 -31.615 7.22119 81.9161 603.501 -287.054 9.39713 5.80397 -999.917 PRESSAVG: 1273300 582.411 70.8059 -37.1524 70.8059 519.887 62.9767 -54.5576 56.0256 -1077.99 GPRESSAVG: 1273300 571.981 76.3561 -32.276 61.2119 514.587 69.5522 -36.2589 49.3319 -1081.22 ENERGY: 1273300 6483.0876 12189.3477 5043.9410 266.2014 -112870.2084 1080.3820 1.2861 0.0000 35299.1965 -52506.7661 309.2696 -87805.9625 -52327.1699 310.1716 -12213.0517 25.7227 457128.5389 8.1019 1.7820 SMD 1273400 -12.4563 -11.8423 1.07558 0 0 -585.818 PRESSURE: 1273400 -11515.9 113.067 10.2477 113.067 -11846.6 29.5296 4.39004 18.7231 -12979.8 GPRESSURE: 1273400 599.954 87.5315 3.72806 70.2175 376.699 75.304 97.7537 -112.362 -882.554 PRESSAVG: 1273400 561.783 84.5955 7.92783 84.5955 340.423 -42.5462 0.20434 -54.9741 -941.519 GPRESSAVG: 1273400 566.156 83.358 3.89677 98.17 340.699 -37.878 -4.09495 -45.0094 -944.538 ENERGY: 1273400 6410.9056 12209.3959 5025.7960 234.5358 -113042.7201 1067.3667 1.0027 0.0000 35488.8120 -52604.9053 310.9309 -88093.7173 -52418.4435 310.9607 -12114.0999 31.3660 457362.9849 -13.1041 -12.5610 SMD 1273500 -12.463 -11.7919 0.696015 0 0 -559.515 PRESSURE: 1273500 -11527.1 310.713 -116.603 310.713 -11970.7 -316.051 -130.74 -318.93 -13348.4 GPRESSURE: 1273500 300.386 252.22 -45.9915 124.043 261.497 -289.814 -134.073 -236.769 -1422.7 PRESSAVG: 1273500 581.595 91.3472 -57.0167 91.3472 475.929 -62.4768 -65.5327 -68.5674 -1020.61 GPRESSAVG: 1273500 589.496 88.6857 -52.9793 96.3743 480.194 -59.5873 -72.1354 -73.6253 -1025.04 ENERGY: 1273500 6435.5147 12247.4833 4986.8292 244.3243 -112941.8099 1133.4876 0.9535 0.0000 35313.1234 -52580.0939 309.3916 -87893.2173 -52388.8848 311.0139 -12282.0823 -286.9405 457361.7961 12.3052 14.8818 SMD 1273600 -12.6346 -11.1474 0.825427 0 0 -568.576 PRESSURE: 1273600 -11372 246.74 280.003 246.74 -11979.1 235.021 264.772 240.131 -12856.8 GPRESSURE: 1273600 635.164 2.03803 240.22 246.865 424.223 -8.50111 136.519 186.582 -974.25 PRESSAVG: 1273600 661.612 25.6968 -81.7446 25.6968 402.889 8.78549 -98.7374 10.7468 -1049.97 GPRESSAVG: 1273600 665.23 35.8626 -82.3223 8.89981 393.783 7.53039 -102.553 18.5403 -1047.53 ENERGY: 1273600 6485.2314 12323.2911 4980.2351 259.0789 -113285.1684 1223.0023 1.1210 0.0000 35366.7309 -52646.4777 309.8613 -88013.2086 -52463.4263 310.8593 -12069.3087 28.3791 456691.2200 4.8449 3.8270 SMD 1273700 -12.7285 -10.9802 0.863383 0 0 -571.283 PRESSURE: 1273700 -11852.8 63.7353 -52.3563 63.7353 -11619.5 -135.272 -63.8699 -121.229 -13350.7 GPRESSURE: 1273700 468.657 124.284 -86.9054 -40.5341 520.952 -5.14991 76.7394 46.0755 -1220.74 PRESSAVG: 1273700 567.974 128.529 68.9346 128.529 510.624 -38.5423 50.6853 -29.1451 -1007.3 GPRESSAVG: 1273700 568.978 124.498 68.7891 131.675 514.423 -42.279 47.3089 -35.652 -1001.78 ENERGY: 1273700 6348.0026 12142.2567 5024.2859 238.1214 -113064.0652 1155.3090 1.3433 0.0000 35387.5598 -52767.1865 310.0438 -88154.7463 -52573.4460 310.4742 -12274.3096 -77.0427 457394.8374 23.7652 27.2068 SMD 1273800 -11.9657 -11.3235 1.06549 0 0 -585.395 PRESSURE: 1273800 -11407.7 -217.154 70.5741 -217.154 -11641.9 179.278 64.1791 184.645 -13385.1 GPRESSURE: 1273800 821.582 184.575 -141.931 -183.481 454.426 228.422 -141.225 279.083 -1407.94 PRESSAVG: 1273800 594.598 44.943 26.5374 44.943 409.849 98.9361 16.2536 106.061 -1017.2 GPRESSAVG: 1273800 594.076 52.1163 21.021 54.7153 411.259 101.431 24.1625 111.357 -1016.54 ENERGY: 1273800 6442.7063 12296.3934 4997.2651 241.0937 -113168.5913 1130.7708 0.5210 0.0000 35270.8075 -52789.0334 309.0209 -88059.8409 -52605.8249 309.8309 -12144.8741 -43.9777 457206.8940 -4.2498 -3.7352 SMD 1273900 -12.2534 -12.2567 1.06739 0 0 -585.596 PRESSURE: 1273900 -10759.2 -26.9027 -126.855 -26.9027 -11636.2 -81.5395 -138.674 -81.1293 -12948.9 GPRESSURE: 1273900 1077.75 73.7815 -118.942 149.312 648.259 15.7738 -29.8048 35.37 -829.09 PRESSAVG: 1273900 645.241 66.5715 -94.592 66.5715 361.331 31.8261 -104.427 35.6922 -986.605 GPRESSAVG: 1273900 639.601 65.1407 -89.2765 67.4916 364.352 23.6878 -102.008 39.4085 -992.076 ENERGY: 1273900 6341.5645 12177.8100 4978.0274 233.3868 -113042.9314 1219.0281 0.9803 0.0000 35195.5742 -52896.5601 308.3617 -88092.1343 -52712.3669 309.1681 -11781.4193 298.9731 456805.1952 6.6557 3.9589 SMD 1274000 -12.4051 -12.0331 1.11482 0 0 -588.961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1274000 -11564.4 71.2405 -562.095 71.2405 -11825.6 -73.4874 -566.353 -76.4654 -13369.6 GPRESSURE: 1274000 505.293 276.413 -288.051 318.704 775.513 -62.1067 -259.733 -100.065 -1304.9 PRESSAVG: 1274000 555.64 105.091 -113.379 105.091 439.983 20.3359 -121.469 14.5444 -978.85 GPRESSAVG: 1274000 554.254 98.2853 -105.507 94.1408 441.138 17.9947 -118.129 16.9648 -966.956 TIMING: 1274000 CPU: 29629.9, 0.0235101/step Wall: 29629.9, 0.0235101/step, 30.8635 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1274000 6543.7176 12150.3798 4952.0754 233.3780 -113271.5088 1318.2106 0.7622 0.0000 35209.9171 -52863.0680 308.4874 -88072.9851 -52682.4269 309.7728 -12253.2260 -8.0310 455824.8508 5.5913 9.4786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1274000 WRITING COORDINATES TO DCD FILE AT STEP 1274000 WRITING COORDINATES TO RESTART FILE AT STEP 1274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1274000 FINISHED WRITING RESTART VELOCITIES SMD 1274100 -13.1302 -11.7914 1.42383 0 0 -610.5 PRESSURE: 1274100 -10869.2 -508.453 -228.903 -508.453 -11812.1 234.803 -229.289 226.274 -12637.9 GPRESSURE: 1274100 1099.22 16.3208 -245.542 -276.324 508.17 142.249 -229.21 137.199 -699.142 PRESSAVG: 1274100 576.433 26.5654 -36.1884 26.5654 283.186 44.0305 -36.8982 35.759 -865.142 GPRESSAVG: 1274100 571.46 33.4421 -40.513 30.7148 284.862 48.1227 -43.5374 29.9655 -865.705 ENERGY: 1274100 6337.8912 12269.3127 4958.0909 241.4683 -113200.3445 1165.8432 0.6875 0.0000 35381.4164 -52845.6344 309.9900 -88227.0508 -52662.1596 309.6570 -11773.0763 302.7487 456084.1885 -1.8408 -3.1277 SMD 1274200 -12.1769 -11.9578 1.17295 0 0 -593.139 PRESSURE: 1274200 -11211.4 -105.298 -533.971 -105.298 -12460 -5.44936 -545.442 -16.5578 -13321.5 GPRESSURE: 1274200 812.118 0.0966355 -365.27 -85.2072 44.2366 -16.3136 -385.834 335.024 -1188.34 PRESSAVG: 1274200 663.59 27.8165 -30.6772 27.8165 288.22 -57.3779 -35.8848 -67.4922 -935.268 GPRESSAVG: 1274200 663.507 18.6538 -42.1725 26.6618 292.028 -65.0599 -27.1488 -76.0659 -942.17 ENERGY: 1274200 6465.3088 12206.7421 5024.3594 244.6424 -113301.9889 1192.2763 1.3178 0.0000 35395.8781 -52771.4639 310.1167 -88167.3420 -52588.7492 310.1633 -12330.9585 -110.6612 456222.1289 5.5143 4.4552 SMD 1274300 -12.1826 -12.2221 1.04415 0 0 -584.26 PRESSURE: 1274300 -11423.2 186.466 -269.517 186.466 -12388.5 -61.728 -287.629 -75.4461 -13636.6 GPRESSURE: 1274300 962.081 -23.3412 -82.2194 231.912 253.498 182.919 -323.568 102.191 -1315.07 PRESSAVG: 1274300 706.278 24.604 -84.0073 24.604 280.286 -22.0999 -97.4852 -34.0577 -985.18 GPRESSAVG: 1274300 713.924 31.6545 -79.3494 20.9599 275.961 -9.70851 -95.5358 -19.3851 -987.648 ENERGY: 1274300 6521.4711 12220.6630 4991.1386 254.9084 -113475.4128 1357.6927 2.0083 0.0000 35293.8325 -52833.6982 309.2226 -88127.5308 -52646.5573 310.3593 -12482.7632 -33.1629 455893.6299 0.4614 0.7458 SMD 1274400 -11.9525 -12.1543 0.831061 0 0 -569.524 PRESSURE: 1274400 -11694.7 233.235 -280.316 233.235 -11932 173.534 -295.446 164.017 -13065 GPRESSURE: 1274400 447.874 -89.0899 -163.942 60.1115 602.293 67.5828 -97.3068 183.116 -793.102 PRESSAVG: 1274400 637.823 0.398535 -66.6078 0.398535 436.915 -14.7928 -84.3667 -25.1553 -979.697 GPRESSAVG: 1274400 636.78 -16.7101 -65.9385 1.83049 424.486 -18.0133 -85.9992 -21.8977 -982.428 ENERGY: 1274400 6478.4706 12310.0991 4996.8265 255.8193 -112849.8686 906.0949 1.3445 0.0000 35118.7024 -52782.5113 307.6882 -87901.2137 -52598.7432 310.1406 -12230.6023 85.6883 455569.1068 31.6803 26.2794 SMD 1274500 -12.1325 -12.1046 0.928046 0 0 -576.331 PRESSURE: 1274500 -11651.2 299.218 174.051 299.218 -12210.2 14.3876 162.567 2.78973 -13014 GPRESSURE: 1274500 634.537 17.7217 -36.9638 247.562 212.116 -64.7703 143.514 93.3477 -858.791 PRESSAVG: 1274500 613.656 82.4686 -65.2888 82.4686 385.557 35.2933 -78.7119 24.8976 -1079.84 GPRESSAVG: 1274500 607.227 95.8429 -62.7965 84.7568 391.113 26.5073 -87.4687 10.7932 -1076.25 ENERGY: 1274500 6392.1629 12230.6294 5009.5472 253.8985 -113404.2674 1278.2766 1.7829 0.0000 35467.8803 -52770.0895 310.7475 -88237.9698 -52582.0533 309.9335 -12291.7876 -4.0461 455562.5642 -26.8766 -25.9704 SMD 1274600 -12.7979 -12.2123 0.840021 0 0 -570.285 PRESSURE: 1274600 -11861.6 184.163 -610.771 184.163 -10823.6 77.8623 -633.2 68.1434 -12458.1 GPRESSURE: 1274600 473.34 -14.0236 -295.411 131.051 620.816 167.352 -158.323 142.938 -874.076 PRESSAVG: 1274600 527.489 62.3165 -14.7618 62.3165 469.678 -50.3147 -31.8824 -61.5833 -973.789 GPRESSAVG: 1274600 527.996 63.6838 -22.4269 74.6655 467.485 -43.7672 -29.3837 -63.2803 -973.396 ENERGY: 1274600 6325.3700 12233.0889 5050.5839 249.8634 -113075.4065 1146.3052 2.3687 0.0000 35177.5253 -52890.3011 308.2036 -88067.8263 -52703.0543 309.8529 -11714.4379 73.3599 456411.9867 7.7928 7.3618 SMD 1274700 -12.7775 -12.1723 0.968343 0 0 -579.27 PRESSURE: 1274700 -12320.3 331.4 16.8574 331.4 -11443.4 29.0462 0.751266 24.2482 -12785.2 GPRESSURE: 1274700 -6.43206 -10.6922 195.176 233.802 284.212 103.565 216.443 85.1834 -1190.72 PRESSAVG: 1274700 424.958 104.683 -54.9923 104.683 498.122 -13.7322 -74.1981 -22.3874 -919.405 GPRESSAVG: 1274700 424.807 104.54 -45.3307 90.4575 500.775 -12.8656 -61.7793 -15.0931 -918.751 ENERGY: 1274700 6467.5047 12257.4883 5014.8192 247.7217 -113352.8779 1153.3896 2.0202 0.0000 35235.5650 -52974.3693 308.7121 -88209.9342 -52788.7963 309.5486 -12182.9836 -304.3139 456513.7998 1.2252 2.2768 SMD 1274800 -12.1621 -11.892 0.927057 0 0 -576.471 PRESSURE: 1274800 -11494.7 -386.465 239.117 -386.465 -11300.1 136.791 224.479 139.331 -12672.6 GPRESSURE: 1274800 731.167 -199.256 51.903 -180.066 959.661 178.47 186.56 166.245 -441.178 PRESSAVG: 1274800 420.488 -6.93164 -71.7724 -6.93164 444.314 -29.1751 -88.9677 -30.1237 -861.212 GPRESSAVG: 1274800 428.735 -4.40879 -83.7113 -7.26966 450.935 -28.8903 -103.618 -46.2562 -856.763 ENERGY: 1274800 6469.7455 12163.3021 4929.2444 246.1460 -113250.5171 1209.3158 2.3683 0.0000 35334.6658 -52895.7293 309.5804 -88230.3951 -52711.2165 309.8454 -11822.5054 416.5501 455468.4398 1.1965 7.6358 SMD 1274900 -11.8816 -12.2117 1.26224 0 0 -599.829 PRESSURE: 1274900 -11604 -42.7475 165.551 -42.7475 -11082.9 -26.2998 147.3 -30.6251 -12456.3 GPRESSURE: 1274900 912.602 -14.4254 91.4075 -109.799 900.512 165.568 123.739 63.8683 -443.885 PRESSAVG: 1274900 447.643 -16.9122 -49.3617 -16.9122 458.696 4.56579 -62.5685 3.35584 -873.542 GPRESSAVG: 1274900 446.263 -17.9865 -51.8346 -6.23491 458.711 -4.69676 -62.4258 20.3405 -879.787 ENERGY: 1274900 6388.9112 12260.7350 4986.7555 248.2315 -113108.6777 1005.0287 3.5222 0.0000 35386.7630 -52828.7307 310.0368 -88215.4937 -52642.9933 310.0396 -11714.3986 456.4098 454882.6437 10.9325 8.3956 SMD 1275000 -12.3805 -12.0931 1.02791 0 0 -583.617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1275000 -12390.3 -195.251 -74.8163 -195.251 -12164.9 -40.5056 -108.589 -36.538 -13358 GPRESSURE: 1275000 -128.692 -148.526 35.6929 -175.539 148.704 -91.3373 -128.266 251.377 -1186.63 PRESSAVG: 1275000 456.733 22.8918 -187.827 22.8918 470.939 59.6817 -217.332 63.0992 -912.821 GPRESSAVG: 1275000 452.065 20.855 -174.184 28.511 471.434 57.8022 -214.809 62.8384 -916.023 TIMING: 1275000 CPU: 29653.1, 0.0232579/step Wall: 29653.1, 0.0232579/step, 30.5259 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1275000 6370.4456 12190.8389 5058.6650 247.1328 -113085.1312 961.3280 3.5443 0.0000 35333.1832 -52919.9935 309.5674 -88253.1767 -52725.9897 309.4280 -12637.7347 -388.8725 455477.8137 4.9505 2.4918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1275000 WRITING COORDINATES TO DCD FILE AT STEP 1275000 WRITING COORDINATES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART VELOCITIES SMD 1275100 -12.0151 -12.1644 0.950925 0 0 -578.338 PRESSURE: 1275100 -11518.1 23.1937 -284.268 23.1937 -11793.5 -232.792 -312.945 -232.345 -12645.2 GPRESSURE: 1275100 563.921 51.6474 -360.632 34.021 575.572 -29.3016 -320.067 -16.4963 -780.533 PRESSAVG: 1275100 502.557 58.9153 -60.3348 58.9153 483.508 -24.0103 -89.2958 -28.0871 -944.735 GPRESSAVG: 1275100 509.37 64.8205 -61.9617 47.8787 485.315 -10.7834 -93.2303 -43.303 -940.404 ENERGY: 1275100 6463.9493 12179.1844 4999.8800 242.2697 -113077.0971 1079.8988 2.9387 0.0000 35246.4273 -52862.5489 308.8073 -88108.9762 -52683.8881 309.5450 -11985.6166 119.6534 456115.1155 13.7767 18.0935 SMD 1275200 -12.4007 -11.671 1.05543 0 0 -585.669 PRESSURE: 1275200 -11275.3 -246.342 -341.067 -246.342 -11423.5 67.458 -365.76 72.0298 -13211 GPRESSURE: 1275200 822.733 -190.506 -271.354 -12.6197 609.844 90.6059 -332.696 100.025 -1232.06 PRESSAVG: 1275200 600.089 -39.7989 -83.0376 -39.7989 448.711 -40.9338 -106.582 -36.3143 -979.572 GPRESSAVG: 1275200 595.408 -34.8862 -93.2119 -45.9837 447.07 -43.0854 -98.2632 -31.9657 -979.526 ENERGY: 1275200 6487.2428 12195.6731 4958.7648 247.3192 -113083.5933 1169.6987 1.5914 0.0000 35189.4557 -52833.8477 308.3081 -88023.3033 -52654.9963 309.6419 -11969.9089 66.8399 456632.8429 23.0761 20.9839 SMD 1275300 -12.4787 -11.9637 0.898544 0 0 -574.838 PRESSURE: 1275300 -11826.1 -405.262 0.337592 -405.262 -11816.3 -165.843 -14.8559 -161.591 -13474.2 GPRESSURE: 1275300 381.761 -78.9812 201.872 -172.065 446.373 -183.454 204.203 -59.9731 -1489.66 PRESSAVG: 1275300 546.567 -26.6663 -6.07937 -26.6663 453.483 -85.1006 -27.7738 -80.4868 -1038.51 GPRESSAVG: 1275300 551.07 -35.6082 14.2916 -22.0949 456.044 -93.7854 -36.499 -77.1431 -1038.85 ENERGY: 1275300 6499.6263 12241.5258 5018.7024 255.3903 -113117.7165 1071.3012 1.2129 0.0000 35220.9255 -52809.0321 308.5838 -88029.9576 -52622.9853 309.7029 -12372.2019 -220.5076 457071.8065 -12.8187 -10.5770 SMD 1275400 -12.3002 -12.2085 0.697198 0 0 -560.918 PRESSURE: 1275400 -11619.3 -522.254 145.869 -522.254 -11648.2 -48.6718 138.16 -45.4336 -12925.1 GPRESSURE: 1275400 607.176 -2.00546 348.617 -112.617 737.492 13.6667 194.352 -180.424 -928.894 PRESSAVG: 1275400 643.852 -44.8337 84.6569 -44.8337 556.039 -67.3801 71.0665 -60.3942 -1133.77 GPRESSAVG: 1275400 641.344 -44.1001 72.5195 -41.5711 559.565 -65.5971 72.7984 -50.462 -1129.11 ENERGY: 1275400 6386.1302 12239.9495 5032.8500 225.0799 -113429.3191 1318.2146 1.9290 0.0000 35378.5903 -52846.5756 309.9652 -88225.1659 -52655.2301 309.6116 -12064.1979 138.5914 455999.7416 22.0411 23.9334 SMD 1275500 -12.1951 -12.0173 0.887953 0 0 -574.241 PRESSURE: 1275500 -12092.9 -203.46 -256.589 -203.46 -12541.7 -129.423 -274.174 -129.413 -12974.5 GPRESSURE: 1275500 -61.833 -166.57 -153.847 -89.1403 215.168 -69.0044 -131.798 -179.555 -1084.82 PRESSAVG: 1275500 455.244 -131.908 -8.61096 -131.908 518.093 -84.9738 -18.613 -83.1949 -972.674 GPRESSAVG: 1275500 448.581 -140.165 -12.9282 -141.593 516.571 -71.8364 -9.84934 -97.8946 -978.413 ENERGY: 1275500 6411.7539 12267.3512 4976.5649 241.9878 -113144.2374 1043.4354 2.1331 0.0000 35312.5339 -52888.4771 309.3865 -88201.0110 -52705.5207 309.3490 -12536.3759 -310.4933 458022.2683 0.2212 -4.4202 SMD 1275600 -12.2197 -11.9231 0.662919 0 0 -558.675 PRESSURE: 1275600 -11503 47.2129 -98.3468 47.2129 -11765.4 -411.001 -119.077 -415.238 -13323.9 GPRESSURE: 1275600 587.774 160.054 -205.681 21.8124 461.762 -234.868 -232.981 -292.939 -1000.82 PRESSAVG: 1275600 518.047 -87.902 -103.865 -87.902 460.691 -109.186 -123.653 -113.879 -930.768 GPRESSAVG: 1275600 527.717 -77.7495 -102.606 -87.4001 454.363 -130.068 -134.342 -91.5754 -926.441 ENERGY: 1275600 6445.9434 12306.9689 4946.8116 242.9708 -113404.5245 1339.8342 2.6388 0.0000 35129.4535 -52989.9031 307.7824 -88119.3566 -52798.6835 309.5924 -12197.4331 16.2384 456749.6772 15.9900 18.5466 SMD 1275700 -12.2446 -11.9311 0.641038 0 0 -557.224 PRESSURE: 1275700 -12034 -265.507 46.5682 -265.507 -12067.7 -519.25 25.5103 -515.089 -13367.1 GPRESSURE: 1275700 105.112 -69.8627 102.932 -159.234 140.138 -415.786 116.817 -303.784 -1210.58 PRESSAVG: 1275700 560.438 -74.8093 -0.943647 -74.8093 401.099 -220.135 -21.855 -219.998 -1002.8 GPRESSAVG: 1275700 556.043 -73.4903 0.0623293 -62.2573 403.598 -204.204 -17.5956 -226.748 -998.213 ENERGY: 1275700 6433.8550 12193.3039 4985.6490 256.1786 -113157.7649 1060.0229 3.1997 0.0000 35299.6533 -52925.9024 309.2736 -88225.5557 -52735.2617 309.0963 -12489.6351 -321.7767 457469.1866 -13.7559 -12.8575 SMD 1275800 -12.1468 -12.028 0.659109 0 0 -558.549 PRESSURE: 1275800 -12061.9 -420.237 107.832 -420.237 -11888.2 -295.967 94.7121 -296.319 -13049.8 GPRESSURE: 1275800 412.073 -226.215 16.219 -226.094 462.759 -54.6602 164.503 -60.6979 -932.195 PRESSAVG: 1275800 607.328 -151.186 118.401 -151.186 383.002 -167.928 99.1888 -164.273 -982.176 GPRESSAVG: 1275800 612.068 -160.033 120.242 -150.319 388.574 -165.218 94.8707 -170.567 -992.896 ENERGY: 1275800 6443.2493 12174.4097 4992.9420 251.3707 -113513.1259 1396.1508 3.4083 0.0000 35351.7380 -52899.8572 309.7299 -88251.5952 -52717.1815 309.3589 -12333.2980 -19.1207 457652.9130 2.7183 2.5818 SMD 1275900 -12.3441 -12.3361 1.1054 0 0 -589.626 PRESSURE: 1275900 -11235.1 -223.352 -151.182 -223.352 -10787.2 -361.576 -176.52 -364.708 -12734.1 GPRESSURE: 1275900 1145.24 -82.1975 -240.676 -48.3724 1415.66 -183.144 -141.885 -158.311 -688.268 PRESSAVG: 1275900 392.267 -47.7542 10.2369 -47.7542 552.2 -162.795 -6.25175 -166.132 -944.348 GPRESSAVG: 1275900 383.75 -45.8041 1.47754 -51.4682 554.288 -167.223 7.38327 -169.257 -945.108 ENERGY: 1275900 6407.7982 12185.6954 5032.0767 247.0265 -113471.8606 1531.2798 3.5992 0.0000 35115.2194 -52949.1655 307.6577 -88064.3849 -52764.8503 309.3314 -11585.4457 624.2095 456376.3489 0.0397 -2.3565 SMD 1276000 -12.237 -12.3379 1.16118 0 0 -593.572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1276000 -11731.1 -326.454 61.3304 -326.454 -12039.8 -290.329 47.3797 -310.735 -13331.3 GPRESSURE: 1276000 676.014 66.9514 52.1872 -137.313 359.609 -139.401 -8.57205 -129.377 -1281.09 PRESSAVG: 1276000 566.334 -57.4711 24.6655 -57.4711 617.053 -129.165 7.19743 -142.28 -1189.66 GPRESSAVG: 1276000 572.262 -54.8089 28.937 -59.1459 607.116 -131.576 1.28955 -142.412 -1188.93 TIMING: 1276000 CPU: 29676.5, 0.0233716/step Wall: 29676.5, 0.0233716/step, 30.6687 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1276000 6378.6723 12132.9232 4983.4746 257.3615 -113401.7927 1287.3946 4.3885 0.0000 35257.7879 -53099.7901 308.9068 -88357.5780 -52914.2847 308.8307 -12367.3857 -81.8211 456073.4110 -2.0919 -3.1852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1276000 WRITING COORDINATES TO DCD FILE AT STEP 1276000 WRITING COORDINATES TO RESTART FILE AT STEP 1276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1276000 FINISHED WRITING RESTART VELOCITIES SMD 1276100 -12.2174 -12.2784 1.10677 0 0 -589.861 PRESSURE: 1276100 -12164.8 -42.1585 -56.1062 -42.1585 -11828.9 -149.092 -63.8099 -170.61 -13835.7 GPRESSURE: 1276100 141.35 -19.6225 106.6 112.626 306.505 -199.679 94.1055 -144.141 -1670.6 PRESSAVG: 1276100 514.139 -44.1718 23.3863 -44.1718 638.98 -150.154 16.3037 -172.843 -1038.33 GPRESSAVG: 1276100 501.45 -49.2567 30.761 -46.4825 639.924 -150.982 10.642 -185.397 -1037.86 ENERGY: 1276100 6473.6893 12218.9674 5002.0396 255.5228 -113209.9760 1027.9932 2.8541 0.0000 35064.5397 -53164.3698 307.2137 -88228.9095 -52980.9707 308.5927 -12609.7862 -407.5820 457314.4915 38.2618 34.5057 SMD 1276200 -12.0705 -12.3716 1.05146 0 0 -586.087 PRESSURE: 1276200 -11773.4 -85.2208 -2.08078 -85.2208 -11670.2 -196.577 -18.4143 -213.35 -13031.8 GPRESSURE: 1276200 480.267 74.2361 91.415 -52.5971 485.591 -309.091 2.91485 -219.374 -800.399 PRESSAVG: 1276200 443.392 -37.1832 -59.6534 -37.1832 529.15 -170.541 -72.6791 -189.816 -1043.02 GPRESSAVG: 1276200 448.062 -38.9999 -66.1437 -30.6267 532.631 -173.334 -65.1448 -171.574 -1043.33 ENERGY: 1276200 6352.9136 12137.4605 4970.4204 257.6620 -113383.8839 1325.0747 2.5274 0.0000 35173.5842 -53164.2410 308.1691 -88337.8252 -52974.4940 308.2773 -12158.4976 55.1529 456924.4764 -23.4929 -20.8793 LDB: ============= START OF LOAD BALANCING ============== 29725.5 LDB: ============== END OF LOAD BALANCING =============== 29725.5 SMD 1276300 -12.271 -12.1154 0.902836 0 0 -575.831 PRESSURE: 1276300 -11923 -206.076 94.1884 -206.076 -11492.6 -68.9266 76.7935 -78.4437 -13588 GPRESSURE: 1276300 513.999 -26.5437 -67.2986 -60.8882 360.824 -6.59039 -133.015 -90.9317 -1068.78 PRESSAVG: 1276300 551.092 -5.13057 -64.3268 -5.13057 577.612 -191.704 -82.9462 -203.234 -1124.06 GPRESSAVG: 1276300 556.033 0.573236 -56.265 -15.9674 570.073 -180.493 -92.793 -206.342 -1117.5 ENERGY: 1276300 6396.3287 12233.9086 5016.0327 253.9821 -113592.0274 1398.1455 4.3575 0.0000 35202.9279 -53086.3443 308.4262 -88289.2722 -52902.7050 308.8184 -12334.5514 -64.6538 455865.2120 1.5473 2.8701 LDB: ============= START OF LOAD BALANCING ============== 29727.9 LDB: TIME 29727.9 LOAD: AVG 1.54707 MAX 1.60966 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26308 LDB: TIME 29727.9 LOAD: AVG 1.54707 MAX 1.60966 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26308 LDB: ============== END OF LOAD BALANCING =============== 29727.9 SMD 1276400 -12.1676 -12.2429 1.1709 0 0 -594.525 PRESSURE: 1276400 -11769.4 453.252 -272.769 453.252 -10817.3 65.8934 -273.381 49.8787 -13385 GPRESSURE: 1276400 425.955 514.27 -221.54 585.451 942.307 177.234 -291.794 26.7775 -1144.66 PRESSAVG: 1276400 476.748 -44.1755 -82.2048 -44.1755 754.533 -131.178 -90.1282 -143.281 -1237.16 GPRESSAVG: 1276400 482.224 -40.7023 -80.945 -54.3897 751.718 -121.138 -93.1849 -152.913 -1242.24 ENERGY: 1276400 6400.4351 12048.9213 5015.7182 232.9425 -113445.1218 1411.0909 2.3021 0.0000 35215.2421 -53118.4696 308.5340 -88333.7117 -52933.0238 308.7244 -11990.5634 74.5334 456369.0323 -1.9601 -2.7675 SMD 1276500 -11.886 -12.0402 1.34089 0 0 -606.405 PRESSURE: 1276500 -11461.2 86.9132 -219.41 86.9132 -10783.3 -807.441 -225.716 -817.917 -12880.6 GPRESSURE: 1276500 847.479 92.5143 -74.9154 59.6799 999.26 -488.271 -220.014 -394.937 -903.781 PRESSAVG: 1276500 436.917 45.7879 -139.302 45.7879 567.606 -197.691 -138.79 -212.966 -1180.18 GPRESSAVG: 1276500 431.914 40.7209 -132.26 52.7723 566.554 -213.823 -130.762 -204.581 -1179.9 ENERGY: 1276500 6361.4442 12195.8962 5030.1010 258.7230 -113299.9344 1277.9125 1.0739 0.0000 35045.5662 -53129.2175 307.0475 -88174.7837 -52942.4727 308.8534 -11708.3766 314.3195 456009.9225 -58.5532 -60.4763 SMD 1276600 -12.0337 -12.2124 1.15149 0 0 -593.315 PRESSURE: 1276600 -11881.7 161.719 40.86 161.719 -11426.4 -450.149 34.278 -457.824 -13167.6 GPRESSURE: 1276600 535.325 314.808 94.0874 243.023 372.787 -264.255 276.678 -69.4239 -1236.98 PRESSAVG: 1276600 602.879 8.4083 -91.1492 8.4083 567.081 -158.917 -96.1162 -169.226 -1108.36 GPRESSAVG: 1276600 607.263 5.88616 -97.7052 16.1116 578.584 -162.183 -100.344 -169.708 -1109.63 ENERGY: 1276600 6302.1964 12127.2661 5000.3200 239.1097 -113484.9372 1317.6720 0.6696 0.0000 35353.6538 -53144.0494 309.7467 -88497.7032 -52956.6256 308.5600 -12158.5648 -109.6230 455941.1348 20.5348 25.4068 SMD 1276700 -12.3261 -12.0365 1.18283 0 0 -595.562 PRESSURE: 1276700 -11470.8 238.071 -137.888 238.071 -11533.4 -260.128 -140.635 -267.436 -13373.3 GPRESSURE: 1276700 613.456 149.233 -148.858 319.09 534.421 -86.8425 -56.0305 80.3793 -1515.11 PRESSAVG: 1276700 754.096 34.7183 3.35215 34.7183 484.437 -99.687 -1.96335 -106.841 -1190.81 GPRESSAVG: 1276700 751.475 41.9685 3.5125 30.8753 484.185 -95.8707 5.47511 -113.07 -1190.85 ENERGY: 1276700 6462.3014 12188.4848 4942.3356 245.4472 -112946.6531 883.5524 1.1380 0.0000 35136.0161 -53087.3778 307.8399 -88223.3939 -52903.0088 308.2776 -12125.8745 -122.4128 456495.6680 15.9080 14.9367 SMD 1276800 -12.3084 -12.0533 0.898288 0 0 -575.862 PRESSURE: 1276800 -11466.9 139.705 17.234 139.705 -11526.3 -26.4564 17.0253 -32.1377 -13182.7 GPRESSURE: 1276800 604.675 252.441 33.693 276.709 822.511 173.99 158.302 0.0880318 -1121.73 PRESSAVG: 1276800 493.001 -0.836745 -39.1228 -0.836745 520.443 -62.8302 -39.5265 -69.2642 -1085.65 GPRESSAVG: 1276800 488.186 -8.41723 -35.0138 -3.95607 514.907 -56.3477 -47.5772 -69.7477 -1073.59 ENERGY: 1276800 6374.1224 12174.5016 5024.4869 268.8439 -113254.4012 1232.6720 1.3721 0.0000 35098.5482 -53079.8540 307.5117 -88178.4022 -52895.2393 308.8282 -12058.6396 101.8197 455084.5461 -24.0684 -23.5007 SMD 1276900 -12.3143 -12.0312 1.12209 0 0 -591.481 PRESSURE: 1276900 -12165.6 -206.244 125.631 -206.244 -11714.6 -90.0041 131.051 -100.137 -12934.8 GPRESSURE: 1276900 391.894 -68.1007 117.682 -161.699 474.688 -138.105 -7.70529 -129.062 -910.65 PRESSAVG: 1276900 432.391 10.9659 21.2063 10.9659 534.8 -116.707 28.4476 -125.718 -969.224 GPRESSAVG: 1276900 442.669 9.11571 16.058 13.6401 528.31 -135.083 31.6797 -111.55 -978.145 ENERGY: 1276900 6414.1460 12230.2752 5011.7794 246.4313 -113151.0585 1210.1347 1.1876 0.0000 35002.6962 -53034.4080 306.6719 -88037.1042 -52854.0613 308.8207 -12271.6996 -14.6894 455396.2153 -0.6780 -2.3889 SMD 1277000 -12.4886 -11.9074 0.934496 0 0 -578.517 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1277000 -11631.9 65.3477 221.293 65.3477 -11652.1 -82.8065 214.176 -95.6263 -13460.4 GPRESSURE: 1277000 839.288 -54.3235 212.743 32.7714 596.526 -263.333 165.501 -288.322 -891.101 PRESSAVG: 1277000 512.976 -9.43578 17.7741 -9.43578 619.08 -27.5406 18.301 -38.2406 -1037.41 GPRESSAVG: 1277000 514.912 -8.19491 6.47472 -2.36956 623.834 -25.1267 27.0436 -44.903 -1035.46 TIMING: 1277000 CPU: 29699.7, 0.0232131/step Wall: 29699.7, 0.0232131/step, 30.4543 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1277000 6413.3904 12083.8171 4940.8312 265.2364 -113356.9109 1276.5812 2.3748 0.0000 35231.3386 -53143.3412 308.6751 -88374.6798 -52959.9135 308.5356 -12248.1256 181.5711 454633.9551 31.5492 34.4275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1277000 WRITING COORDINATES TO DCD FILE AT STEP 1277000 WRITING COORDINATES TO RESTART FILE AT STEP 1277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1277000 FINISHED WRITING RESTART VELOCITIES SMD 1277100 -11.8143 -12.1774 1.46853 0 0 -615.69 PRESSURE: 1277100 -12067.1 -119.032 101.508 -119.032 -12228.6 -149.64 106.731 -171.513 -13556.5 GPRESSURE: 1277100 331.791 77.4666 114.265 185.688 194.184 -109.568 25.0079 -41.3734 -1231.74 PRESSAVG: 1277100 582.068 -11.9638 21.1944 -11.9638 502.409 -52.7823 16.4107 -68.8644 -1098.94 GPRESSAVG: 1277100 581.873 -13.6265 31.2852 -20.7435 506.046 -47.5318 5.97058 -73.7347 -1101.65 ENERGY: 1277100 6479.8796 12223.2499 5027.8401 247.4228 -113321.5238 1063.5508 1.9144 0.0000 35164.6153 -53113.0508 308.0905 -88277.6661 -52928.1628 308.8207 -12617.4177 -235.2560 455985.4918 -4.8202 -4.5781 SMD 1277200 -11.9045 -12.2208 1.51505 0 0 -618.992 PRESSURE: 1277200 -11969.7 -504.592 210.794 -504.592 -12164.4 -38.1543 211.633 -60.9627 -12966.5 GPRESSURE: 1277200 708.679 -182.161 104.312 -208.78 5.04419 -70.3349 163.798 -189.231 -1014.98 PRESSAVG: 1277200 552.197 55.2267 -12.7728 55.2267 379.493 -20.3125 -14.0923 -40.1876 -1011.54 GPRESSAVG: 1277200 542.119 69.8814 -13.1308 48.0381 377.788 -18.8467 -9.55146 -42.1442 -1015.22 ENERGY: 1277200 6383.6672 12169.9492 5003.0778 272.5695 -113491.8920 1322.0689 1.7451 0.0000 35269.2783 -53069.5359 309.0075 -88338.8142 -52887.7496 308.6811 -12366.8736 -100.4189 455194.8374 -26.6160 -31.7696 SMD 1277300 -12.0419 -12.2078 1.20303 0 0 -597.382 PRESSURE: 1277300 -12011.8 -216.634 26.1763 -216.634 -11882.1 -364.257 31.3945 -379.696 -13167.4 GPRESSURE: 1277300 463.33 -54.5619 188.839 -65.0229 361.588 -289.739 139.427 -394.805 -1094.88 PRESSAVG: 1277300 722.434 -30.2511 57.407 -30.2511 535.975 -139.108 60.8349 -157.552 -1148.24 GPRESSAVG: 1277300 724.65 -36.748 50.2105 -27.1079 531.297 -130.597 66.017 -153.148 -1137.86 ENERGY: 1277300 6431.0239 12289.7319 4995.5377 248.4773 -113363.9182 1284.4189 1.3279 0.0000 34970.4253 -53142.9754 306.3891 -88113.4007 -52965.4112 309.5311 -12353.7687 -89.9887 455176.4357 36.7237 39.3624 SMD 1277400 -11.8618 -12.0343 1.28461 0 0 -603.12 PRESSURE: 1277400 -11852.6 49.5096 468.045 49.5096 -11941.2 -434.93 481.801 -449.482 -12388.1 GPRESSURE: 1277400 659.629 120.523 428.604 85.6965 462.606 -326.611 480.603 -294.129 -762.172 PRESSAVG: 1277400 522.306 -50.2949 87.0008 -50.2949 335.623 -121.001 97.3259 -135.343 -883.906 GPRESSAVG: 1277400 527.719 -58.9372 99.6818 -40.1471 341.681 -132.029 93.4659 -125.584 -897.171 ENERGY: 1277400 6366.4892 12200.3282 5034.2831 259.6136 -113548.1227 1299.4954 1.4448 0.0000 35207.6691 -53178.7993 308.4677 -88386.4684 -52995.5669 309.0328 -12060.6319 120.0209 454434.8891 -8.6591 -9.2570 SMD 1277500 -11.9734 -12.2983 1.20828 0 0 -597.887 PRESSURE: 1277500 -11415.1 -27.403 28.1952 -27.403 -11590.8 -487.295 48.7635 -502.903 -12545.5 GPRESSURE: 1277500 1255.66 -202.966 117.163 -13.1615 653.569 -173.786 60.1452 -440.891 -521.431 PRESSAVG: 1277500 667.273 -3.91 10.3225 -3.91 342.335 -195.607 28.4575 -209.598 -942.229 GPRESSAVG: 1277500 663.957 0.447757 1.64627 -6.20176 343.484 -186.783 29.0449 -210.372 -944.822 ENERGY: 1277500 6429.8735 12238.4918 4988.1096 258.9562 -113520.0906 1375.6067 1.2829 0.0000 35098.8808 -53128.8891 307.5146 -88227.7699 -52953.5795 308.8191 -11850.4597 462.5979 453568.4858 22.4600 20.8727 SMD 1277600 -11.8875 -12.286 1.35454 0 0 -608.118 PRESSURE: 1277600 -12087.9 -93.0995 -15.2242 -93.0995 -11836.3 142.876 14.4666 135.942 -12721.4 GPRESSURE: 1277600 459.169 58.6185 30.2608 -85.8627 617.995 9.23031 123.862 26.6787 -845.704 PRESSAVG: 1277600 517.298 7.91122 -110.67 7.91122 467.137 -86.0339 -86.3116 -99.302 -1028.89 GPRESSAVG: 1277600 516.77 7.52955 -108.117 7.80799 468.542 -86.2562 -94.3936 -97.4197 -1021 ENERGY: 1277600 6395.7426 12290.0939 4993.2957 248.8332 -113460.7394 1268.1304 0.8485 0.0000 35164.4908 -53099.3043 308.0894 -88263.7951 -52920.5032 309.0968 -12215.1956 77.1535 455276.9270 -14.8168 -11.8969 SMD 1277700 -12.0282 -11.9807 1.51138 0 0 -619.084 PRESSURE: 1277700 -11874.5 -361.81 -185.582 -361.81 -11534.4 -77.0281 -171.922 -74.827 -12807.6 GPRESSURE: 1277700 398.893 -103.888 -89.3759 -257.76 524.539 -25.9179 -136.277 -80.5107 -1025.9 PRESSAVG: 1277700 495.533 -15.1235 -49.8409 -15.1235 615.126 -82.8098 -32.4044 -84.55 -1059.98 GPRESSAVG: 1277700 495.339 -1.95338 -55.4907 -19.0418 607.632 -80.2505 -26.4288 -98.3362 -1057.31 ENERGY: 1277700 6286.5627 12386.0976 5041.3345 243.3055 -113520.6383 1256.2859 0.3908 0.0000 35185.5094 -53121.1518 308.2736 -88306.6613 -52930.9611 309.5280 -12072.1879 -34.1546 455400.5498 16.8923 15.2216 SMD 1277800 -11.9041 -12.2728 1.62079 0 0 -626.755 PRESSURE: 1277800 -12535.3 37.1732 149.636 37.1732 -11931.1 -152.867 164.605 -159.685 -13338.4 GPRESSURE: 1277800 376.449 58.9411 -19.4316 -2.5079 228.081 25.6127 47.374 -147.593 -1379.99 PRESSAVG: 1277800 615.31 -19.4815 -134.529 -19.4815 580.043 -83.8371 -119.676 -86.373 -1176.48 GPRESSAVG: 1277800 618.824 -25.3038 -130.117 -15.7243 584.9 -85.045 -119.45 -84.409 -1176.95 ENERGY: 1277800 6342.1469 12179.6967 5073.9852 239.1881 -113101.9609 910.9320 0.4761 0.0000 35275.1916 -53080.3442 309.0593 -88355.5358 -52890.0092 309.1992 -12601.6177 -258.4849 455906.6258 6.2918 8.9259 SMD 1277900 -12.0632 -11.8776 1.81524 0 0 -640.335 PRESSURE: 1277900 -11939 -72.0594 -264.238 -72.0594 -12076 -227.247 -255.381 -228.326 -13398.5 GPRESSURE: 1277900 608.68 0.0443744 113.289 149.336 232.364 21.2146 -264.305 -16.8359 -1351.77 PRESSAVG: 1277900 502.754 -95.1228 94.138 -95.1228 517.653 -70.0363 104.263 -71.4312 -1033.57 GPRESSAVG: 1277900 498.86 -95.5295 92.6756 -101.624 515.525 -66.7387 99.6306 -63.5438 -1038.52 ENERGY: 1277900 6402.7878 12132.3700 5044.8557 253.7598 -113327.5398 1213.4569 1.1913 0.0000 35224.8632 -53054.2550 308.6183 -88279.1181 -52872.7807 308.3546 -12471.1632 -170.2422 455505.5962 -4.3868 -8.0465 SMD 1278000 -11.8276 -11.9705 1.51525 0 0 -619.562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1278000 -11448.6 -435.786 9.42722 -435.786 -11537.3 -337.496 23.3213 -339.4 -13461.5 GPRESSURE: 1278000 635.284 -140.361 140.305 -26.6924 468.862 -156.658 1.9544 -151.765 -1319.28 PRESSAVG: 1278000 794.076 17.8849 -43.5109 17.8849 478.741 27.7236 -29.8229 25.8849 -1203.42 GPRESSAVG: 1278000 778.818 14.5837 -41.2487 26.1687 477.061 25.7775 -28.6327 23.8092 -1195.96 TIMING: 1278000 CPU: 29723, 0.023332/step Wall: 29723, 0.023332/step, 30.6038 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1278000 6322.6023 12257.0203 5082.2434 244.9183 -113441.3829 1189.5881 1.2009 0.0000 35281.5457 -53062.2639 309.1150 -88343.8096 -52879.6005 309.5474 -12149.1572 -71.7129 456100.6641 23.1339 19.9724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1278000 WRITING COORDINATES TO DCD FILE AT STEP 1278000 WRITING COORDINATES TO RESTART FILE AT STEP 1278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1278000 FINISHED WRITING RESTART VELOCITIES SMD 1278100 -11.8111 -11.8151 1.43912 0 0 -614.342 PRESSURE: 1278100 -11315.2 240.034 -102.958 240.034 -11208.3 -202.212 -98.4251 -209.875 -12738.9 GPRESSURE: 1278100 896.852 105.16 15.9162 364.396 901.373 -72.9052 -146.903 -182.233 -733.821 PRESSAVG: 1278100 652.263 37.7991 37.8912 37.7991 392.235 -18.1596 47.2738 -28.2305 -1167.9 GPRESSAVG: 1278100 657.974 35.4796 32.5095 35.2939 390.221 -19.2215 46.2838 -31.2467 -1169.8 ENERGY: 1278100 6283.5595 12096.8514 5057.7013 272.0692 -113081.2155 1203.8122 0.6019 0.0000 35019.4032 -53147.2167 306.8182 -88166.6199 -52965.1853 308.6396 -11754.1376 354.8014 456297.9243 -41.1332 -40.5354 SMD 1278200 -12.1427 -12.0549 1.18748 0 0 -596.928 PRESSURE: 1278200 -12113.9 -346.974 -152.153 -346.974 -11582.4 -110.157 -145.193 -114.246 -13779.3 GPRESSURE: 1278200 250.655 -331.838 -235.372 -277.591 417.245 -127.678 -174.075 -10.5961 -1345.91 PRESSAVG: 1278200 641.834 13.2036 -56.2727 13.2036 454.75 57.8387 -49.9781 54.0376 -1037.8 GPRESSAVG: 1278200 647.458 15.387 -58.1865 -0.885789 464.694 47.9472 -46.0493 61.1756 -1036.5 ENERGY: 1278200 6415.8906 12212.4083 5053.7100 243.5657 -113412.4397 1121.5242 0.2235 0.0000 35180.7210 -53184.3963 308.2316 -88365.1173 -53005.2577 308.5390 -12491.8515 -226.0020 454919.3310 19.5944 25.2172 SMD 1278300 -12.4447 -11.899 0.899061 0 0 -576.958 PRESSURE: 1278300 -11417.4 83.3829 49.959 83.3829 -11754.2 -4.00195 51.3016 -13.8585 -13380.3 GPRESSURE: 1278300 535.474 41.8601 32.5475 87.0293 418.33 -4.50569 -43.0681 22.7528 -1122.97 PRESSAVG: 1278300 659.478 15.4968 -96.3004 15.4968 524.574 -42.3836 -94.5761 -47.944 -1227.33 GPRESSAVG: 1278300 655.048 11.8514 -83.4312 25.0355 519.479 -41.3055 -91.6381 -47.6715 -1227.95 ENERGY: 1278300 6374.8233 12243.0503 4979.2674 252.4080 -113269.7169 1196.3662 0.8087 0.0000 35100.5591 -53122.4339 307.5293 -88222.9930 -52940.0940 309.1916 -12183.9594 -56.3900 455430.0356 -14.4271 -17.8084 SMD 1278400 -12.4297 -11.782 0.907075 0 0 -577.584 PRESSURE: 1278400 -10775.4 151.645 -14.6913 151.645 -11592.5 -124.218 -16.7509 -132.904 -13066.2 GPRESSURE: 1278400 1299.69 -81.1331 -30.6203 51.4946 946.526 -131.85 101.548 -111.658 -905.064 PRESSAVG: 1278400 723.881 -0.631397 31.9308 -0.631397 546.801 34.9383 33.2919 22.3828 -1179.34 GPRESSAVG: 1278400 723.367 3.57473 29.5734 6.53121 552.955 29.8663 30.1372 20.0741 -1182.18 ENERGY: 1278400 6389.3095 12240.0368 4980.5563 254.3857 -113617.9692 1442.7251 0.9124 0.0000 35340.6930 -52969.3503 309.6332 -88310.0433 -52781.7278 309.5623 -11811.3653 447.0493 454389.4328 30.4464 31.3802 SMD 1278500 -12.6282 -12.013 0.597517 0 0 -556.146 PRESSURE: 1278500 -12540.9 132.09 -165.08 132.09 -11939.4 -191.936 -159.122 -199.966 -13755.4 GPRESSURE: 1278500 -38.3695 46.0785 -35.7048 71.7499 203.985 64.7579 -59.5362 -89.6116 -1592.36 PRESSAVG: 1278500 681.989 111.767 7.7643 111.767 512.254 -32.6967 8.14115 -37.9853 -1086.09 GPRESSAVG: 1278500 679.492 117.755 12.2486 100.865 510.06 -19.9929 2.58163 -42.2169 -1085.15 ENERGY: 1278500 6443.5058 12130.7919 5025.1044 250.9745 -113109.0511 852.4318 1.0883 0.0000 35458.4389 -52946.7156 310.6648 -88405.1544 -52754.9923 310.1232 -12745.2339 -475.5827 455818.1575 36.0511 34.8019 SMD 1278600 -12.2009 -12.3013 1.20043 0 0 -598.105 PRESSURE: 1278600 -11182.9 -35.5279 -322.431 -35.5279 -11233 -239.629 -334.492 -248.309 -12902.2 GPRESSURE: 1278600 1085.56 3.09938 19.2119 56.2066 1005.75 -45.9473 -176.357 7.75535 -804.011 PRESSAVG: 1278600 662.413 -21.2404 -33.8017 -21.2404 543.78 -34.5026 -35.7724 -43.7108 -1131.12 GPRESSAVG: 1278600 663.391 -37.0113 -36.6863 -1.08422 538.912 -36.7839 -30.1125 -40.8943 -1132.19 ENERGY: 1278600 6301.6890 12243.2246 5035.8687 242.9070 -113433.7298 1436.9298 1.9752 0.0000 35103.2840 -53067.8515 307.5531 -88171.1356 -52876.4376 309.3788 -11772.7286 429.0985 455511.9575 25.0239 23.3716 SMD 1278700 -12.1704 -12.1276 1.22751 0 0 -600.056 PRESSURE: 1278700 -11840.4 -18.7714 65.0934 -18.7714 -11796 -241.88 55.481 -261.695 -14088 GPRESSURE: 1278700 498.204 -113.237 15.4812 44.6807 238.736 113.779 -8.74992 10.8777 -1803.87 PRESSAVG: 1278700 678.452 63.0942 -78.3065 63.0942 562.943 5.31277 -88.5284 -12.8516 -1162.38 GPRESSAVG: 1278700 685.891 74.0003 -76.3235 49.475 556.366 8.6641 -90.5768 -20.4773 -1156.55 ENERGY: 1278700 6348.5104 12241.8413 4992.1867 245.1347 -113196.0829 995.9833 2.0975 0.0000 35218.1372 -53152.1915 308.5594 -88370.3288 -52966.7248 308.8125 -12574.7984 -355.6443 456523.9537 26.3393 28.5685 SMD 1278800 -12.3977 -12.0876 0.995138 0 0 -583.981 PRESSURE: 1278800 -11343.7 -45.558 255.477 -45.558 -11750.1 -183.955 244.318 -206.68 -13430.9 GPRESSURE: 1278800 606.989 -63.1999 153.424 -53.2446 238.83 -143.626 -9.82657 -99.7107 -1497.13 PRESSAVG: 1278800 796.274 13.1826 58.3077 13.1826 453.651 -74.5109 44.9159 -96.4362 -1270.05 GPRESSAVG: 1278800 792.48 7.45651 50.2574 18.3123 461.159 -75.662 45.46 -90.6514 -1277.96 ENERGY: 1278800 6464.8769 12177.0267 5033.6288 232.7277 -113631.1348 1348.4280 2.6582 0.0000 35273.0011 -53098.7872 309.0401 -88371.7883 -52915.3293 309.2760 -12174.8693 -217.1053 456404.7177 -6.7087 -8.1061 SMD 1278900 -11.9962 -12.1388 1.30445 0 0 -605.541 PRESSURE: 1278900 -10909.3 -86.0653 0.72042 -86.0653 -11819.3 -91.5549 -13.0645 -113.194 -13273.2 GPRESSURE: 1278900 793.078 47.4525 -5.46717 33.7949 577.125 -367.083 -115.85 -457.89 -1040.63 PRESSAVG: 1278900 751.318 12.8891 -21.2249 12.8891 557.018 -56.2171 -34.0711 -77.6133 -1239.4 GPRESSAVG: 1278900 745.673 21.0032 -17.9334 1.08441 554.957 -67.8511 -24.8769 -79.5512 -1235.68 ENERGY: 1278900 6353.9874 12319.6991 4988.6284 239.9448 -113452.0725 1267.0553 3.6070 0.0000 35173.2089 -53105.9415 308.1658 -88279.1504 -52923.7731 308.8320 -12000.5930 109.8589 455854.2959 22.9770 21.6501 SMD 1279000 -11.9993 -11.9482 1.32674 0 0 -607.159 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1279000 -11327.4 79.6411 153.783 79.6411 -11533.1 424.751 128.663 406.383 -13729.6 GPRESSURE: 1279000 461.682 166.841 -74.1855 -51.2696 491.394 336.531 -254.283 152.916 -1625.39 PRESSAVG: 1279000 740.04 -5.86677 3.76855 -5.86677 561.675 -104.147 -16.53 -125.846 -1319.14 GPRESSAVG: 1279000 754.356 -10.3946 4.78892 -4.26513 553.308 -86.38 -13.2852 -129.033 -1325.92 TIMING: 1279000 CPU: 29746.4, 0.0233895/step Wall: 29746.4, 0.0233895/step, 30.6728 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1279000 6398.6671 12158.1900 4941.4577 227.7424 -113118.6765 1116.1883 3.2622 0.0000 35184.7917 -53088.3772 308.2673 -88273.1688 -52906.4811 308.9469 -12196.6876 -224.1032 456913.1124 -5.8091 -6.0847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1279000 WRITING COORDINATES TO DCD FILE AT STEP 1279000 WRITING COORDINATES TO RESTART FILE AT STEP 1279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1279000 FINISHED WRITING RESTART VELOCITIES SMD 1279100 -12.0261 -11.8153 1.19627 0 0 -598.164 PRESSURE: 1279100 -11621.6 -73.3076 459.935 -73.3076 -11708.1 54.3352 430.566 38.5225 -13632.3 GPRESSURE: 1279100 452.346 9.10324 178.162 156.055 390.47 23.4465 111.543 -41.1443 -1463.91 PRESSAVG: 1279100 675.14 73.6889 -60.7156 73.6889 521.175 -0.789037 -90.7423 -17.8001 -1173.37 GPRESSAVG: 1279100 667.403 69.4234 -69.1642 80.5953 529.522 -8.50116 -90.2336 -9.45023 -1164.91 ENERGY: 1279100 6543.4696 12273.1234 4973.7281 231.4841 -113215.6622 1168.1327 3.0316 0.0000 35003.6234 -53019.0694 306.6800 -88022.6927 -52842.3244 308.6483 -12320.6353 -207.0297 457435.1509 7.6486 10.6734 SMD 1279200 -12.267 -12.0608 1.27207 0 0 -603.499 PRESSURE: 1279200 -11761.8 -126.342 -276.353 -126.342 -11623.5 -159.408 -305.817 -179.247 -13298.6 GPRESSURE: 1279200 749.419 135.255 -111.324 23.1467 546.669 -106.326 -120.797 -310.315 -1091.05 PRESSAVG: 1279200 608.061 54.691 -51.0869 54.691 560.545 -69.5575 -78.1644 -87.4511 -1126.06 GPRESSAVG: 1279200 614.517 63.6092 -41.8115 50.8574 559.916 -61.4097 -87.3322 -86.4714 -1132.72 ENERGY: 1279200 6451.2349 12215.2007 5046.4023 236.9975 -113600.9457 1570.4579 3.4485 0.0000 35080.6105 -52996.5934 307.3545 -88077.2039 -52818.6159 309.2835 -12227.9665 68.3452 456772.4643 14.1803 13.9028 SMD 1279300 -11.8408 -12.0739 1.33338 0 0 -607.829 PRESSURE: 1279300 -12403.1 85.9519 -483.309 85.9519 -11799 -170.589 -501.5 -192.028 -13776.9 GPRESSURE: 1279300 11.5841 220.468 -174.079 -29.0815 516.716 121.043 -272.804 13.8628 -1692.65 PRESSAVG: 1279300 625.442 151.842 -28.2682 151.842 574.681 -17.3793 -51.9577 -37.9786 -1287.77 GPRESSAVG: 1279300 624.752 145.642 -30.7186 139.106 566.76 -18.8315 -43.5136 -40.5814 -1288.36 ENERGY: 1279300 6461.0909 12278.4886 4962.1751 208.6783 -113452.8900 1356.5407 2.7926 0.0000 35210.3301 -52972.7937 308.4910 -88183.1238 -52781.8700 309.4606 -12659.6547 -388.1174 457037.6441 -29.2146 -32.2827 SMD 1279400 -12.2599 -12.0745 1.30325 0 0 -605.805 PRESSURE: 1279400 -11359.9 366.601 -121.669 366.601 -10856.3 -88.5786 -124.61 -107.42 -12747.4 GPRESSURE: 1279400 921.509 384.055 73.7098 322.548 1061 134.487 -66.6429 -108.682 -446.784 PRESSAVG: 1279400 559.033 171.726 14.2093 171.726 682.235 104.997 5.13515 83.3727 -1131.07 GPRESSAVG: 1279400 553.338 167.441 5.44707 180.757 686.356 109.718 2.53471 74.9487 -1124.55 ENERGY: 1279400 6352.7750 12257.0079 5007.1099 252.8778 -113446.4779 1432.9916 1.9841 0.0000 35298.7595 -52842.9720 309.2658 -88141.7316 -52651.2468 309.3568 -11654.5300 511.9086 455849.0242 36.7317 38.3805 SMD 1279500 -12.8502 -11.6936 1.267 0 0 -603.356 PRESSURE: 1279500 -12151 177.382 -46.5893 177.382 -11785.3 -254.702 -48.6937 -268.904 -13212.5 GPRESSURE: 1279500 154.143 183.944 26.0653 54.3039 281.419 -215.517 -12.6677 -285.965 -1220.15 PRESSAVG: 1279500 572.659 186.075 -86.9227 186.075 535.104 70.8959 -90.3906 54.1659 -1118.09 GPRESSAVG: 1279500 569.232 186.936 -81.9836 181.071 534.729 54.8846 -90.5791 64.4155 -1118.46 ENERGY: 1279500 6428.4780 12165.2616 5041.0624 240.4254 -113055.7953 829.9560 2.3351 0.0000 35501.3878 -52846.8890 311.0411 -88348.2768 -52653.2934 309.4934 -12382.9617 -261.5278 456451.0602 -3.4435 -4.8340 SMD 1279600 -12.8361 -11.972 1.3293 0 0 -607.754 PRESSURE: 1279600 -11720.9 88.8084 98.7411 88.8084 -11491.6 14.3183 99.0679 -5.16041 -13263.9 GPRESSURE: 1279600 693.466 -59.9571 -74.7351 -70.6143 553.65 35.3019 123.075 55.8346 -1039.95 PRESSAVG: 1279600 673.157 93.3741 -47.1303 93.3741 513.132 -33.0076 -48.8357 -50.0945 -1149.09 GPRESSAVG: 1279600 687.043 91.9292 -49.6394 105.689 518.033 -26.6698 -48.9002 -60.6835 -1157.48 ENERGY: 1279600 6497.3008 12245.0020 4942.6656 256.9644 -113275.5174 1236.2705 2.9450 0.0000 35306.7278 -52787.6413 309.3356 -88094.3691 -52603.1347 309.7521 -12158.7873 69.0542 455952.9121 12.4008 15.8644 SMD 1279700 -11.8249 -12.1405 1.14832 0 0 -595.249 PRESSURE: 1279700 -11409.9 97.8139 390.972 97.8139 -11844.3 -133.393 381.743 -154.928 -12474.6 GPRESSURE: 1279700 601.484 23.2796 281.281 124.53 161.671 -241.015 320.25 -16.369 -728.616 PRESSAVG: 1279700 637.166 83.9228 46.0477 83.9228 531.959 9.02623 39.4361 -10.3543 -1193 GPRESSAVG: 1279700 632.896 94.1386 49.7894 83.2441 526.212 7.33921 36.2913 -3.55497 -1185.99 ENERGY: 1279700 6462.2096 12239.9151 5042.5468 250.9062 -113498.7723 1349.9198 2.2656 0.0000 35387.7817 -52763.2275 310.0457 -88151.0093 -52580.4557 310.3570 -11909.6091 11.5126 455825.7948 -7.9568 -8.9621 SMD 1279800 -12.2864 -11.971 1.26888 0 0 -603.695 PRESSURE: 1279800 -11705 382.263 -92.6831 382.263 -11347.8 -29.1506 -107.046 -36.1845 -13675.8 GPRESSURE: 1279800 512.215 103.124 68.7699 316.035 496.048 -121.975 149.144 24.6009 -1450.56 PRESSAVG: 1279800 618.051 95.046 81.6745 95.046 548.324 -72.2026 67.5412 -85.9218 -1211.18 GPRESSAVG: 1279800 621.508 90.6022 78.7341 99.9973 548.676 -81.9112 74.6491 -81.1246 -1204.09 ENERGY: 1279800 6413.9553 12164.2489 5082.0982 260.3949 -113421.7730 1293.0108 1.1106 0.0000 35456.5233 -52750.4310 310.6480 -88206.9543 -52558.3386 309.9748 -12242.8871 -147.4321 455233.4286 -14.9363 -11.3017 SMD 1279900 -12.2741 -12.2154 1.05256 0 0 -588.734 PRESSURE: 1279900 -12209 262.24 44.2226 262.24 -11597.4 88.3697 25.7095 89.4711 -13858.8 GPRESSURE: 1279900 287.442 278.149 124.347 58.4901 303.683 147.839 -49.1998 190.819 -1487.16 PRESSAVG: 1279900 601.462 138.993 36.7463 138.993 641.795 51.8269 17.1502 47.8874 -1172.24 GPRESSAVG: 1279900 600.871 142.59 38.6151 132.31 657.422 57.9689 7.2663 36.9552 -1178.46 ENERGY: 1279900 6528.1118 12277.7024 5088.5739 231.8631 -113277.9611 1039.4226 1.1624 0.0000 35486.0132 -52625.1118 310.9064 -88111.1250 -52435.9238 310.7382 -12555.0580 -298.6770 456384.9382 23.6719 26.6097 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1280000 -11.9572 -12.1188 1.22838 0 0 -601.02 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1280000 -12049 -477.27 -59.6024 -477.27 -11630.8 261.385 -79.9056 255.392 -13298.4 GPRESSURE: 1280000 472.317 -74.4893 150.633 16.0769 445.14 187.381 -75.6355 86.6118 -1194.16 PRESSAVG: 1280000 596.033 34.3904 39.2757 34.3904 673.449 80.1774 20.7568 78.0428 -1266.42 GPRESSAVG: 1280000 592.094 38.9239 37.0126 37.4386 664.272 89.5025 21.0253 61.921 -1266.02 TIMING: 1280000 CPU: 29769.8, 0.0234208/step Wall: 29769.8, 0.0234208/step, 30.7072 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280000 6488.0849 12364.3586 5038.5819 255.1722 -113121.9898 1003.9017 1.5492 0.0000 35295.8969 -52674.4444 309.2407 -87970.3413 -52488.7970 309.8506 -12326.0611 -92.2357 455861.3795 1.0197 -3.2187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1280000 WRITING COORDINATES TO DCD FILE AT STEP 1280000 WRITING COORDINATES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART VELOCITIES SMD 1280100 -11.9424 -12.1311 0.868788 0 0 -576.105 PRESSURE: 1280100 -11397.8 -37.5373 -50.5261 -37.5373 -11747.3 -396.694 -77.0508 -405.983 -13339.1 GPRESSURE: 1280100 911.078 205.036 6.89724 124.221 685.958 -303.607 -136.743 -538.087 -967.959 PRESSAVG: 1280100 651.427 29.607 83.5262 29.607 595.602 42.1791 61.111 34.5731 -1283.19 GPRESSAVG: 1280100 649.094 31.0461 85.1393 29.156 589.562 36.0685 75.6478 51.1781 -1278.12 ENERGY: 1280100 6531.9229 12301.2441 5006.4313 256.1225 -113375.3584 1317.1130 2.3253 0.0000 35304.4417 -52655.7575 309.3156 -87960.1993 -52475.6680 310.6556 -12161.3774 209.6920 454999.2820 -12.0523 -13.1543 SMD 1280200 -12.2776 -12.2524 1.05939 0 0 -589.418 PRESSURE: 1280200 -11021.9 33.1831 156.958 33.1831 -11600.9 511.625 146.41 510.74 -13282.1 GPRESSURE: 1280200 960.842 -22.1256 84.5603 89.561 846.792 404.441 -26.4904 372.988 -857.184 PRESSAVG: 1280200 727.113 132.386 26.4388 132.386 555.695 98.0076 7.29027 91.3571 -1289.63 GPRESSAVG: 1280200 722.377 133.59 31.6855 121.919 555.784 94.5224 -14.3654 91.3965 -1299.2 ENERGY: 1280200 6428.1487 12220.6591 5035.9505 267.8571 -113260.4831 1194.9050 0.9444 0.0000 35431.3276 -52680.6907 310.4273 -88112.0183 -52489.1002 310.6496 -11968.3168 316.8166 456413.2633 -2.2725 -7.0123 LDB: ============= START OF LOAD BALANCING ============== 29818.9 LDB: ============== END OF LOAD BALANCING =============== 29818.9 SMD 1280300 -12.2456 -12.3064 1.11353 0 0 -593.249 PRESSURE: 1280300 -12066.7 -220.801 45.6147 -220.801 -11675 -101.934 41.5712 -105.248 -14067.3 GPRESSURE: 1280300 555.954 -93.0851 -72.4709 -275.988 472.937 -1.88442 -83.8846 -57.597 -2061.51 PRESSAVG: 1280300 687.019 -126.224 94.2583 -126.224 561.827 20.2607 84.2398 16.7118 -1168.17 GPRESSAVG: 1280300 682.387 -135.539 99.2896 -110.941 566.124 26.1092 94.1774 25.4562 -1172.95 ENERGY: 1280300 6485.1333 12318.4073 4990.4326 244.3828 -113456.3157 1293.9605 0.5977 0.0000 35383.2673 -52740.1342 310.0062 -88123.4015 -52551.7867 310.8654 -12603.0128 -344.2063 456785.9355 26.8936 25.1862 LDB: ============= START OF LOAD BALANCING ============== 29821.3 LDB: TIME 29821.3 LOAD: AVG 1.54808 MAX 1.59875 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26397 LDB: TIME 29821.3 LOAD: AVG 1.54808 MAX 1.59875 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26397 LDB: ============== END OF LOAD BALANCING =============== 29821.3 SMD 1280400 -12.074 -12.2692 1.54906 0 0 -623.579 PRESSURE: 1280400 -11857.1 235.825 -249.853 235.825 -11500.8 -167.079 -262.662 -175.296 -13532.1 GPRESSURE: 1280400 657.198 213.339 -137.465 -65.2446 486.794 39.8162 -343.592 33.8986 -1502.71 PRESSAVG: 1280400 641.075 -8.56659 48.7459 -8.56659 586.93 8.84153 41.967 0.467895 -1283.52 GPRESSAVG: 1280400 654.538 -11.9926 43.5824 -4.31963 573.925 10.2189 41.9909 -0.550977 -1273.22 ENERGY: 1280400 6403.5249 12277.9907 5060.4505 268.1688 -113159.0215 1075.2109 0.9650 0.0000 35426.6562 -52646.0545 310.3863 -88072.7107 -52455.7559 310.4707 -12296.6501 -119.5732 457055.6308 -18.5034 -14.9196 SMD 1280500 -11.9057 -11.949 1.35656 0 0 -610.273 PRESSURE: 1280500 -11691.2 -341.048 173.262 -341.048 -11014 162.019 165.693 157.676 -12928.8 GPRESSURE: 1280500 351.681 -164.286 203.6 -19.2947 774.553 104.333 72.605 242.64 -1142.2 PRESSAVG: 1280500 505.052 -24.6287 -9.31484 -24.6287 665.028 -28.2762 -19.4327 -40.295 -1182.69 GPRESSAVG: 1280500 500.345 -17.2771 -14.1217 -27.4415 666.179 -26.9955 -16.8291 -47.7207 -1185.61 ENERGY: 1280500 6496.5559 12257.9497 5017.4611 265.0870 -113121.5268 1203.5799 0.8507 0.0000 35283.2006 -52596.8419 309.1295 -87880.0425 -52413.8737 310.8073 -11877.9979 -5.3224 456706.7454 -4.2029 -6.3610 SMD 1280600 -11.958 -11.7392 0.956814 0 0 -582.569 PRESSURE: 1280600 -12533 32.3603 338.728 32.3603 -11499.3 -149.986 328.094 -154.752 -13790.6 GPRESSURE: 1280600 -78.1356 279.416 277.77 233.896 538.851 -190.45 50.4018 -17.0821 -1608.86 PRESSAVG: 1280600 515.674 -82.4178 78.7726 -82.4178 612.333 93.3323 67.8028 89.455 -1146.46 GPRESSAVG: 1280600 509.056 -91.6111 77.6202 -69.5713 627.293 83.184 69.5908 87.1199 -1147.61 ENERGY: 1280600 6486.0057 12169.9468 5028.9019 263.8493 -113087.0765 1016.0163 1.0363 0.0000 35503.0960 -52618.2242 311.0560 -88121.3202 -52427.1900 310.4800 -12607.6503 -382.7163 457122.5027 -6.1504 -3.7530 SMD 1280700 -11.502 -11.7351 0.967195 0 0 -583.359 PRESSURE: 1280700 -11483.2 -176.86 -7.22575 -176.86 -11123.1 4.27536 -18.5648 -6.08309 -12806.9 GPRESSURE: 1280700 867.651 30.7407 124.18 13.3604 842.056 19.7003 22.5614 34.1786 -651.783 PRESSAVG: 1280700 560.687 90.1906 77.9788 90.1906 606.121 81.8314 66.3856 75.5067 -1200 GPRESSAVG: 1280700 575.787 102.124 72.5714 70.6707 601.153 82.4764 64.314 85.0116 -1202.36 ENERGY: 1280700 6477.2390 12297.8151 4994.3383 252.2838 -113438.3731 1339.0636 0.9552 0.0000 35450.5271 -52626.1510 310.5955 -88076.6780 -52437.8240 310.6546 -11804.3948 352.6413 456143.8644 -11.0632 -8.4728 SMD 1280800 -11.9976 -11.8163 1.14339 0 0 -595.671 PRESSURE: 1280800 -11268.8 -203.626 133.319 -203.626 -11546.7 14.4026 122.689 -3.006 -13358.8 GPRESSURE: 1280800 805.846 -31.1657 83.9444 -67.1344 465.311 31.7328 61.7496 76.7593 -1200.17 PRESSAVG: 1280800 592.98 -14.7886 -25.5809 -14.7886 503.549 45.3896 -37.5686 32.96 -1154.21 GPRESSAVG: 1280800 585.09 -30.1212 -23.6615 -17.3112 499.062 50.1663 -47.0227 31.3491 -1148.49 ENERGY: 1280800 6443.1983 12259.2225 5044.5182 245.4473 -113191.9621 1094.7468 1.9635 0.0000 35432.7093 -52670.1563 310.4394 -88102.8656 -52482.2144 311.4246 -12058.1146 23.6615 456586.8105 -19.2256 -21.4447 SMD 1280900 -11.7514 -11.6508 1.20726 0 0 -600.177 PRESSURE: 1280900 -12391.1 28.2439 -106.906 28.2439 -11943.8 62.3944 -127.276 37.5798 -13515.2 GPRESSURE: 1280900 124.243 -33.7277 -64.0519 131.511 450.804 65.3456 -98.2872 -147.712 -1517.28 PRESSAVG: 1280900 725.982 -3.96327 -3.19084 -3.96327 489.958 -30.3613 -18.1348 -51.6758 -1169.48 GPRESSAVG: 1280900 726.496 6.1483 3.13493 -5.8752 488.246 -40.37 -7.98587 -53.1936 -1170.9 ENERGY: 1280900 6463.3458 12267.3836 5065.2148 244.9092 -113020.9690 1036.7409 2.9232 0.0000 35254.9239 -52685.5276 308.8817 -87940.4515 -52499.7287 310.9815 -12616.6714 -314.0791 456813.4239 15.4880 14.6133 SMD 1281000 -11.5988 -11.8473 1.27669 0 0 -605.071 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1281000 -11910.5 -21.5123 98.0053 -21.5123 -11834.5 241.462 85.3286 223.713 -13466.8 GPRESSURE: 1281000 480.105 76.6953 -21.3897 -12.883 645.411 187.01 -76.5157 117.735 -1319.97 PRESSAVG: 1281000 567.905 -9.27226 16.0757 -9.27226 392.1 99.6426 -0.136079 75.6262 -916.155 GPRESSAVG: 1281000 567.963 -7.24717 13.6849 -9.187 397.867 101.83 2.16099 72.7861 -921.121 TIMING: 1281000 CPU: 29793.2, 0.0233124/step Wall: 29793.2, 0.0233124/step, 30.5586 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1281000 6421.2227 12368.6118 5055.6422 242.8319 -113100.3689 840.9084 2.5010 0.0000 35476.7123 -52691.9386 310.8249 -88168.6510 -52504.6916 310.8510 -12403.9201 -64.8184 456588.0902 14.6166 14.9029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1281000 WRITING COORDINATES TO DCD FILE AT STEP 1281000 WRITING COORDINATES TO RESTART FILE AT STEP 1281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1281000 FINISHED WRITING RESTART VELOCITIES SMD 1281100 -11.6497 -11.8609 0.762688 0 0 -569.428 PRESSURE: 1281100 -11224.9 -349.396 -18.923 -349.396 -11390.9 -78.408 -39.4747 -88.9459 -12478.9 GPRESSURE: 1281100 1004.37 -147.516 -8.73091 -209.643 806.136 -76.3863 -59.9645 56.6308 -427.91 PRESSAVG: 1281100 609.958 -77.3034 -95.9246 -77.3034 402.705 -103.095 -111.584 -116.512 -1025.45 GPRESSAVG: 1281100 608.806 -76.0629 -96.5236 -72.8834 401.446 -99.6146 -112.063 -113.144 -1021.42 ENERGY: 1281100 6414.5904 12345.5420 4984.2164 273.7547 -113747.2377 1437.6641 2.4288 0.0000 35520.4589 -52768.5823 311.2082 -88289.0413 -52583.0914 310.5509 -11698.2666 460.8658 455248.6190 -4.2621 -3.7233 SMD 1281200 -11.6567 -11.9335 0.784819 0 0 -571.035 PRESSURE: 1281200 -12035.2 -34.2108 -248.555 -34.2108 -11437.3 20.7212 -260.087 7.79267 -13410.8 GPRESSURE: 1281200 263.781 -213.341 -19.5444 100.469 513.916 124.094 6.62065 167.55 -1373.45 PRESSAVG: 1281200 584.057 -72.2359 -76.3919 -72.2359 479.054 27.6857 -87.4562 15.5648 -964.909 GPRESSAVG: 1281200 587.457 -75.3242 -70.448 -72.0369 466.811 35.0081 -102.952 15.0496 -959.825 ENERGY: 1281200 6444.8501 12380.6445 4988.4040 234.4232 -113072.9819 987.0823 1.8045 0.0000 35213.0038 -52822.7695 308.5144 -88035.7733 -52634.4291 309.9846 -12294.4582 -198.5846 456110.2570 32.7338 31.4812 SMD 1281300 -11.9313 -11.9097 0.594377 0 0 -557.873 PRESSURE: 1281300 -12075.6 266.238 -222.457 266.238 -12146.5 136.11 -235.121 124.215 -13736.2 GPRESSURE: 1281300 -193.07 37.6851 -153.026 205.15 -33.1549 73.9937 141.289 162.377 -1604.97 PRESSAVG: 1281300 607.605 -94.3569 9.05796 -94.3569 471.615 -77.7624 -3.89368 -91.1612 -1004.96 GPRESSAVG: 1281300 604.223 -105.421 11.291 -88.6046 473.21 -75.0828 -4.74769 -91.3631 -1002.29 ENERGY: 1281300 6525.5707 12224.5039 5003.4864 244.9834 -113066.0523 900.4290 1.5547 0.0000 35375.3345 -52790.1896 309.9367 -88165.5241 -52607.6651 310.0109 -12652.7820 -610.3992 455796.1137 24.7547 25.0462 SMD 1281400 -11.794 -11.8335 1.20866 0 0 -600.623 PRESSURE: 1281400 -10648.7 119.02 121.767 119.02 -11459.8 70.6146 101.819 48.9101 -12917.7 GPRESSURE: 1281400 1283.71 116.543 165.299 124.839 954.481 -50.5919 270.715 54.0386 -721.843 PRESSAVG: 1281400 536.219 -72.7219 -108.642 -72.7219 532.858 30.2377 -124.979 13.1201 -1112.82 GPRESSAVG: 1281400 527.288 -58.0011 -114.354 -77.7562 543.837 35.9982 -106.971 13.0188 -1126.55 ENERGY: 1281400 6438.1638 12311.6835 4990.0857 235.4697 -113351.4288 1361.4100 2.6307 0.0000 35283.5780 -52728.4074 309.1328 -88011.9854 -52540.3976 310.6897 -11675.4237 505.4495 455152.7886 -14.5807 -18.4759 SMD 1281500 -11.9166 -12.1025 1.17381 0 0 -598.27 PRESSURE: 1281500 -11450.4 -154.083 -763.363 -154.083 -12250 89.1634 -780.058 71.3845 -13314.7 GPRESSURE: 1281500 387.963 -74.4562 -525.143 -172.505 49.3884 -151.887 -464.507 41.5604 -1108.64 PRESSAVG: 1281500 528.45 -145.276 -86.3572 -145.276 465.876 34.9175 -102.371 16.5719 -993.18 GPRESSAVG: 1281500 538.12 -156.695 -77.7742 -140.574 468.64 26.9198 -111.465 12.8623 -989.991 ENERGY: 1281500 6543.4212 12316.3794 4992.3238 251.3881 -113105.2088 870.2214 1.8871 0.0000 35415.6606 -52713.9272 310.2900 -88129.5878 -52533.8869 310.4622 -12338.3853 -223.7637 455605.4350 0.3821 5.5896 SMD 1281600 -12.32 -11.7779 1.56695 0 0 -625.655 PRESSURE: 1281600 -11566.7 253.159 91.8004 253.159 -12362.6 -100.343 79.0254 -111.847 -13237.3 GPRESSURE: 1281600 585.772 114.315 90.5776 216.482 -267.082 -165.62 186.999 -135.916 -1273.16 PRESSAVG: 1281600 684.441 -116.549 -97.4215 -116.549 436.724 33.2057 -109.228 22.6456 -1116.77 GPRESSAVG: 1281600 680.436 -116.073 -112.297 -109.747 439.931 27.5535 -115.645 25.4901 -1109.97 ENERGY: 1281600 6453.6426 12467.5819 5030.7285 224.0132 -113296.6849 979.3447 1.1980 0.0000 35430.2089 -52709.9672 310.4175 -88140.1761 -52517.3390 310.6554 -12388.8833 -318.1569 455064.9407 1.4650 3.4657 SMD 1281700 -11.647 -11.8552 1.36972 0 0 -612.021 PRESSURE: 1281700 -11361.5 105.27 321.426 105.27 -11915.6 155.523 315.275 148.363 -13168.6 GPRESSURE: 1281700 781.452 63.563 129.089 83.7456 609.26 -54.2719 85.6263 47.4448 -882.226 PRESSAVG: 1281700 770.545 -50.7189 52.2583 -50.7189 410.398 -58.3757 42.4806 -66.3951 -1066.58 GPRESSAVG: 1281700 773.294 -38.8214 53.3073 -62.6232 407.61 -58.449 52.4386 -63.675 -1068.1 ENERGY: 1281700 6431.1070 12345.6124 5052.5806 235.3955 -113194.7726 1017.2801 0.5712 0.0000 35360.2324 -52751.9935 309.8044 -88112.2258 -52563.7595 311.4053 -12148.5835 169.4952 454554.5101 38.1217 37.6023 SMD 1281800 -11.9097 -12.0536 1.30274 0 0 -607.437 PRESSURE: 1281800 -11564.5 -125.241 201.229 -125.241 -11951.6 27.4911 192.015 23.2389 -13404.5 GPRESSURE: 1281800 846.145 79.1075 64.7976 -23.6445 429.414 -86.5701 42.8073 46.5824 -1266.78 PRESSAVG: 1281800 731.781 10.0246 -16.4307 10.0246 436.238 69.3979 -20.0595 62.0862 -1103.26 GPRESSAVG: 1281800 734.715 3.9377 -12.201 8.9171 439.386 72.0579 -17.1858 62.8899 -1104.37 ENERGY: 1281800 6563.9576 12355.6703 5029.8531 246.2897 -113355.8196 1149.8628 1.0762 0.0000 35355.4617 -52653.6481 309.7626 -88009.1098 -52470.4857 310.8363 -12306.8650 2.9270 454962.9334 21.5881 23.2428 SMD 1281900 -11.9084 -12.0785 0.999377 0 0 -586.429 PRESSURE: 1281900 -11913.1 -566.293 -41.1367 -566.293 -11190.5 129.64 -60.8526 118.717 -13344.4 GPRESSURE: 1281900 698.404 -185.02 -8.47979 -226.734 949.378 186.305 -100.658 236.187 -902.577 PRESSAVG: 1281900 641.097 -62.796 24.7746 -62.796 549.688 55.7374 9.70336 50.7038 -1165.41 GPRESSAVG: 1281900 652.953 -57.9332 21.3633 -63.0994 543.576 57.3423 11.3479 45.5179 -1171.09 ENERGY: 1281900 6444.0682 12355.9378 5047.0073 253.5238 -113224.3152 1136.0209 2.2525 0.0000 35383.1146 -52602.3901 310.0048 -87985.5047 -52422.4088 311.2039 -12149.3193 248.4017 454410.8684 8.4581 8.4795 SMD 1282000 -11.8288 -11.8954 1.35191 0 0 -610.992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1282000 -11563.3 -631.295 -333.449 -631.295 -11915 32.2672 -371.253 17.4383 -13753.8 GPRESSURE: 1282000 735.433 -183.937 -164.65 -321.572 378.766 11.4729 -247.346 48.2911 -1474.45 PRESSAVG: 1282000 644.479 -227.102 -128.736 -227.102 544.424 -29.1244 -153.923 -39.8773 -1182.62 GPRESSAVG: 1282000 627.464 -226.007 -122.053 -216.733 542.697 -31.5429 -159.322 -41.5655 -1177.65 TIMING: 1282000 CPU: 29816.5, 0.0233378/step Wall: 29816.5, 0.0233378/step, 30.5855 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1282000 6374.3548 12194.1201 5040.5517 249.2866 -113049.0884 906.2638 3.8868 0.0000 35569.2643 -52711.3603 311.6358 -88280.6245 -52514.3572 310.5006 -12410.7154 -120.0821 455043.7641 2.0947 -2.4972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1282000 WRITING COORDINATES TO DCD FILE AT STEP 1282000 WRITING COORDINATES TO RESTART FILE AT STEP 1282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1282000 FINISHED WRITING RESTART VELOCITIES SMD 1282100 -12.3385 -12.2034 1.39643 0 0 -614.155 PRESSURE: 1282100 -11538.8 -245.445 -25.9099 -245.445 -11878.1 135.776 -57.2533 127.606 -12746 GPRESSURE: 1282100 867.691 6.82046 -144.753 -27.7039 557.18 86.8982 63.3014 108.766 -841.67 PRESSAVG: 1282100 614.116 -145.876 -28.3769 -145.876 460.544 -5.30266 -66.0721 -15.775 -1117.23 GPRESSAVG: 1282100 614.824 -140.454 -35.7409 -148.406 460.329 -8.28472 -63.9128 -17.0498 -1111.99 ENERGY: 1282100 6273.0589 12381.0559 5076.0991 243.9354 -113260.2892 1293.3370 2.9095 0.0000 35377.2413 -52612.6520 309.9534 -87989.8933 -52417.1406 310.8466 -12054.2859 194.4002 455155.7112 -14.1889 -12.2801 SMD 1282200 -12.0849 -11.4705 1.28011 0 0 -606.142 PRESSURE: 1282200 -11034.1 -66.984 -337.473 -66.984 -11294.6 -412.914 -366.19 -421.673 -13666.2 GPRESSURE: 1282200 1159.5 -244.934 -190.83 -188.968 1108.15 -305.714 -191.731 -104.511 -1305.17 PRESSAVG: 1282200 681.281 -134.036 -21.4555 -134.036 564.498 46.5155 -49.6917 37.3061 -1213.46 GPRESSAVG: 1282200 680.373 -140.876 -12.3559 -145.857 556.009 45.4599 -54.5034 32.8782 -1215.68 ENERGY: 1282200 6364.1142 12208.9068 5027.7354 250.7268 -113514.0926 1382.8615 2.5903 0.0000 35703.0487 -52574.1088 312.8079 -88277.1575 -52374.2803 310.6592 -11998.2927 320.8267 455239.6829 10.7716 6.9018 SMD 1282300 -12.4969 -11.7059 0.995437 0 0 -586.433 PRESSURE: 1282300 -11458.9 -464.278 205.547 -464.278 -11746.7 302.597 188.039 283.367 -13832.2 GPRESSURE: 1282300 709.71 -317.725 142.491 -273.608 489.404 230.256 189.559 133.418 -1463.78 PRESSAVG: 1282300 730.034 -96.7716 -9.77907 -96.7716 573.147 55.1439 -35.2905 41.1005 -1304.5 GPRESSAVG: 1282300 726.829 -96.4635 -17.3484 -88.9716 567.966 60.0141 -33.1153 47.7292 -1306.34 ENERGY: 1282300 6431.9086 12267.6294 5018.6252 253.5308 -113092.4826 1231.2053 2.7990 0.0000 35339.5898 -52547.1946 309.6235 -87886.7843 -52363.2719 311.1821 -12345.9152 -88.2202 455929.9031 -0.4412 -3.8486 SMD 1282400 -11.7209 -11.6683 1.09635 0 0 -593.514 PRESSURE: 1282400 -11223 11.3949 -36.3432 11.3949 -11621.6 37.141 -55.3791 19.0371 -13800.8 GPRESSURE: 1282400 636.887 -117.93 -50.6899 54.723 595.518 -121.675 25.2258 115.377 -1617.68 PRESSAVG: 1282400 732.955 -65.1401 83.8809 -65.1401 623.61 85.4094 69.5659 67.2244 -1372.47 GPRESSAVG: 1282400 744.048 -62.7095 94.4744 -62.6861 631.184 81.8278 75.4803 63.1139 -1371.17 ENERGY: 1282400 6425.6920 12209.1521 5018.9784 226.7774 -113274.2467 1306.0077 2.2137 0.0000 35421.7406 -52663.6847 310.3433 -88085.4253 -52476.1474 310.2877 -12215.1134 -128.4246 456521.5340 -5.3029 1.3535 SMD 1282500 -11.2133 -11.2004 1.38782 0 0 -613.835 PRESSURE: 1282500 -11306.5 -56.6433 283.011 -56.6433 -11134.7 -176.921 261.783 -192.542 -13155.3 GPRESSURE: 1282500 870.191 -55.6788 95.8996 121.386 690.848 -59.4058 164.83 -161.563 -961.453 PRESSAVG: 1282500 738.624 -42.7001 87.8238 -42.7001 536.226 1.24582 73.9074 -18.2261 -1259.55 GPRESSAVG: 1282500 733.781 -37.317 81.1173 -50.4505 542.358 5.0028 62.237 -16.5001 -1264.36 ENERGY: 1282500 6490.6272 12174.8792 5015.9941 245.9811 -113355.1660 1414.5612 2.6429 0.0000 35320.1032 -52690.3771 309.4528 -88010.4802 -52503.4288 309.2729 -11865.5124 199.8620 454671.9567 5.1004 3.9262 SMD 1282600 -12.2388 -11.6521 1.22263 0 0 -602.427 PRESSURE: 1282600 -11447.2 -492.49 182.667 -492.49 -11753.6 343.829 169.691 328.102 -13589.8 GPRESSURE: 1282600 870.701 -205.324 312.926 -212.076 382.14 155.827 253.086 142.056 -1286.81 PRESSAVG: 1282600 745.656 -48.0307 60.8529 -48.0307 602.269 25.3468 42.8884 8.55381 -1366.94 GPRESSAVG: 1282600 745.407 -58.8083 54.1491 -44.8265 597.298 21.0603 49.0528 12.3669 -1366.34 ENERGY: 1282600 6454.6431 12306.8650 5062.2362 228.1470 -113534.2623 1165.0430 2.2829 0.0000 35655.1772 -52659.8679 312.3885 -88315.0451 -52474.7825 311.0710 -12263.5257 -11.3218 455000.0544 -6.3385 -7.8770 SMD 1282700 -12.3569 -11.34 0.967752 0 0 -584.788 PRESSURE: 1282700 -11940.2 -534.544 -74.387 -534.544 -11447.6 -403.669 -81.9433 -416.587 -12920.8 GPRESSURE: 1282700 440.076 -234.733 69.9176 -160.138 434.851 -352.048 90.6951 -161.91 -1200.5 PRESSAVG: 1282700 715.176 -66.4379 64.3232 -66.4379 565.972 -13.2962 52.0884 -29.0568 -1252.33 GPRESSAVG: 1282700 724.473 -63.9614 71.3039 -62.2481 557.041 -11.175 49.4218 -17.4424 -1253.38 ENERGY: 1282700 6490.5702 12256.7088 5012.2518 264.1457 -113300.2952 1138.1841 1.4318 0.0000 35580.0737 -52556.9290 311.7305 -88137.0027 -52370.3375 311.0119 -12102.8920 -108.5242 456393.2529 9.6052 9.3795 SMD 1282800 -12.1497 -11.3668 1.50877 0 0 -622.447 PRESSURE: 1282800 -11752.5 -324.317 71.5379 -324.317 -11105.7 -93.6971 66.7706 -113.252 -12972 GPRESSURE: 1282800 661.498 -98.7796 232.565 -169.264 704.284 133.701 230.226 -171.96 -1036.81 PRESSAVG: 1282800 759.893 -125.947 4.085 -125.947 530.426 -106.782 0.381602 -123.947 -1280.61 GPRESSAVG: 1282800 755.328 -123.003 5.41737 -122.331 538.017 -103.311 -0.697237 -141.305 -1282.32 ENERGY: 1282800 6507.0414 12302.5251 4945.6818 259.5091 -113432.2215 1270.9934 1.9613 0.0000 35556.0576 -52588.4517 311.5201 -88144.5094 -52407.1815 311.7030 -11943.3855 109.6558 455876.9704 3.2362 3.6766 SMD 1282900 -12.0963 -11.8281 1.05136 0 0 -590.735 PRESSURE: 1282900 -11248.5 -16.4559 219.717 -16.4559 -11059.2 -335.808 222.831 -357.676 -13125.2 GPRESSURE: 1282900 1013.41 -26.9998 172.147 -22.2253 812.892 -183.337 289.281 -101.382 -1041.53 PRESSAVG: 1282900 733.936 -67.7204 -52.1591 -67.7204 488.025 -3.79281 -53.8832 -24.3165 -1242.14 GPRESSAVG: 1282900 733.736 -64.4999 -56.5134 -79.1426 484.389 -7.12149 -58.9145 -11.2975 -1238.1 ENERGY: 1282900 6448.6696 12416.1700 5019.3474 246.0231 -113210.8699 1211.0751 1.7491 0.0000 35255.8030 -52612.0326 308.8894 -87867.8356 -52425.2565 311.0149 -11810.9874 261.5909 455999.9618 -6.7249 -6.6599 SMD 1283000 -12.2838 -11.6868 1.62319 0 0 -630.535 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1283000 -11619.5 -169.205 151.359 -169.205 -11871.4 237.924 152.55 213.339 -13484.1 GPRESSURE: 1283000 689.909 -119.931 -3.70474 50.3825 142.946 127.353 42.2687 229.337 -1194.33 PRESSAVG: 1283000 684.847 -40.3672 57.444 -40.3672 471.444 74.1569 58.8259 49.4804 -1077.61 GPRESSAVG: 1283000 679.035 -43.8584 54.4668 -34.9668 477.938 68.1927 70.5318 42.44 -1070.88 TIMING: 1283000 CPU: 29839.8, 0.0233375/step Wall: 29839.8, 0.0233375/step, 30.5786 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1283000 6475.5562 12134.7730 5001.1033 252.9456 -113514.0590 1355.3631 2.1010 0.0000 35688.7276 -52603.4891 312.6824 -88292.2167 -52407.2537 310.6633 -12325.0007 -120.4928 455899.0108 26.2278 28.6989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1283000 WRITING COORDINATES TO DCD FILE AT STEP 1283000 WRITING COORDINATES TO RESTART FILE AT STEP 1283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1283000 FINISHED WRITING RESTART VELOCITIES SMD 1283100 -11.8937 -11.6591 1.49826 0 0 -621.924 PRESSURE: 1283100 -11840.1 -420.805 26.6873 -420.805 -11925.8 3.75291 34.7904 -28.1071 -12988.9 GPRESSURE: 1283100 359.964 -445.82 157.943 -183.462 48.067 222.326 172.818 -35.5483 -1105.72 PRESSAVG: 1283100 728.926 -8.65333 21.4008 -8.65333 476.237 61.4926 25.7901 32.4396 -1140.93 GPRESSAVG: 1283100 726.744 -12.8524 27.5525 -8.54861 483.671 56.836 25.0787 35.1515 -1146.95 ENERGY: 1283100 6546.1010 12463.1010 5007.8285 254.4576 -113318.4109 1195.1333 3.2480 0.0000 35304.7268 -52543.8146 309.3181 -87848.5414 -52349.1762 311.2526 -12251.5919 -232.5629 456446.2793 21.4094 21.1542 SMD 1283200 -11.9356 -11.8794 1.52744 0 0 -624.022 PRESSURE: 1283200 -11368.9 217.772 144.234 217.772 -11784.8 89.9205 160.68 63.0519 -12981.1 GPRESSURE: 1283200 994.331 331.711 302.119 95.6264 736.562 139.815 334.123 29.8215 -697.737 PRESSAVG: 1283200 568.326 -34.9292 -17.3896 -34.9292 551.867 68.5735 -7.62358 40.4448 -1136.09 GPRESSAVG: 1283200 575.631 -38.8775 -11.8865 -37.1903 548.987 73.4524 -7.59485 39.1415 -1136.22 ENERGY: 1283200 6452.9199 12286.4417 5016.5803 244.4957 -113441.9074 1347.1162 2.6772 0.0000 35526.5423 -52565.1341 311.2615 -88091.6765 -52374.6790 311.3895 -12044.9352 344.3854 455321.5707 -5.3008 -3.8662 SMD 1283300 -12.2984 -11.5843 1.23747 0 0 -603.944 PRESSURE: 1283300 -11224.3 -127.721 -296.002 -127.721 -11474.8 69.9331 -291.35 46.1906 -13164.1 GPRESSURE: 1283300 747.885 -118.206 -141.532 79.066 765.675 9.53704 -243.617 66.9644 -1070.49 PRESSAVG: 1283300 602.346 13.347 81.6287 13.347 574.22 91.006 93.0313 67.0937 -1212.4 GPRESSAVG: 1283300 594.542 19.8723 74.9075 14.5126 568.532 92.8349 95.5655 67.1774 -1219.51 ENERGY: 1283300 6515.4190 12193.0879 5061.5130 253.8090 -112904.5386 1029.8244 1.6516 0.0000 35183.5910 -52665.6428 308.2567 -87849.2338 -52483.1086 310.1628 -11954.4118 147.6899 455207.9272 -11.9449 -18.8125 SMD 1283400 -12.712 -11.3127 1.05357 0 0 -591.237 PRESSURE: 1283400 -11247.2 -43.3284 -516.91 -43.3284 -11066.7 305.189 -524.628 284.123 -13686.9 GPRESSURE: 1283400 965.435 63.8807 -17.4596 -11.3393 908.209 352.763 -337.38 100.306 -1567.27 PRESSAVG: 1283400 645.805 -28.0689 -112.293 -28.0689 572.206 108.99 -115.187 86.8559 -1152.44 GPRESSAVG: 1283400 646.934 -32.9451 -102.59 -36.2347 569.176 115.193 -112.006 72.1723 -1140.46 ENERGY: 1283400 6518.2022 12297.0507 5022.4572 237.7395 -113307.4867 1318.3461 1.7764 0.0000 35302.0149 -52609.8997 309.2943 -87911.9146 -52417.3953 309.7318 -12000.2752 102.1244 454543.1964 21.8586 25.2151 SMD 1283500 -12.6135 -11.3423 1.03601 0 0 -590.086 PRESSURE: 1283500 -11424.3 381.627 -66.385 381.627 -11391.9 90.5584 -77.6709 69.8072 -13041.2 GPRESSURE: 1283500 936.668 383.147 1.83076 38.2225 613.473 8.37547 29.493 178.247 -884.671 PRESSAVG: 1283500 558.842 -1.93032 -23.5078 -1.93032 667.684 36.7737 -31.7554 18.0322 -1192.49 GPRESSAVG: 1283500 562.749 2.57198 -33.3384 11.1424 673.723 29.1357 -33.8579 25.1741 -1192.1 ENERGY: 1283500 6441.3696 12256.9425 5067.0413 263.4589 -113253.1155 1324.0496 1.8784 0.0000 35330.3628 -52568.0122 309.5427 -87898.3750 -52385.4975 310.5565 -11952.4568 221.8232 454229.0312 11.3465 14.7895 SMD 1283600 -12.4406 -11.5847 1.20917 0 0 -602.187 PRESSURE: 1283600 -12247.8 -43.009 -334.064 -43.009 -11747 225.807 -341.413 209.127 -13152.7 GPRESSURE: 1283600 483.625 -7.56943 -242.773 -69.0652 464.937 167.152 -427.678 -9.43861 -983.872 PRESSAVG: 1283600 541.524 -22.4949 -79.266 -22.4949 577.162 39.113 -88.2504 20.4007 -1106.43 GPRESSAVG: 1283600 553.487 -23.3736 -82.0732 -31.0392 562.755 44.6303 -91.3012 15.935 -1109.44 ENERGY: 1283600 6496.6318 12245.7407 5005.5320 259.2083 -113438.8188 1260.7150 1.1971 0.0000 35620.9804 -52548.8135 312.0889 -88169.7939 -52359.9760 311.8271 -12382.4753 -11.7698 454858.4740 4.0844 2.2686 SMD 1283700 -12.1968 -11.386 0.899215 0 0 -580.72 PRESSURE: 1283700 -11613.9 103.548 -11.8241 103.548 -11898.3 -191.271 -20.4652 -208.933 -13180.6 GPRESSURE: 1283700 670.447 167.969 -122.137 276.783 352.303 89.527 -90.3907 -187.405 -1233.48 PRESSAVG: 1283700 582.966 -90.8314 19.6555 -90.8314 518.976 58.042 12.6598 39.8298 -1087.59 GPRESSAVG: 1283700 573.898 -94.1296 25.1204 -89.4697 532.926 66.3086 10.8733 45.8469 -1094.38 ENERGY: 1283700 6440.2552 12261.6278 5062.4133 274.1453 -113072.1039 1023.3757 1.2896 0.0000 35451.9701 -52557.0270 310.6081 -88008.9971 -52366.3956 311.2656 -12230.9302 -70.2431 455024.0346 4.7823 4.1467 SMD 1283800 -12.3925 -11.7653 1.26333 0 0 -606.089 PRESSURE: 1283800 -11408.6 -472.48 -201.816 -472.48 -11296.3 -350.911 -211.864 -367.524 -13210.2 GPRESSURE: 1283800 650.849 -318.287 -74.0176 -142.461 451.559 -237.805 -239.348 -249.831 -1161.28 PRESSAVG: 1283800 697.475 -100.611 -29.3872 -100.611 417.593 -5.63563 -40.6402 -20.9591 -1102.98 GPRESSAVG: 1283800 689.073 -101.185 -25.9781 -98.2242 418.836 -5.99547 -42.12 -24.0728 -1095.17 ENERGY: 1283800 6378.7770 12184.2527 5066.6305 248.6111 -113074.4592 1142.7883 2.4910 0.0000 35551.4315 -52499.4770 311.4795 -88050.9085 -52314.0171 310.9061 -11971.7032 -19.6246 454899.6479 4.0297 4.2461 SMD 1283900 -12.1368 -11.5279 1.24534 0 0 -604.908 PRESSURE: 1283900 -11945.1 106.819 -67.4675 106.819 -11979.5 65.0715 -81.5321 51.4515 -13194 GPRESSURE: 1283900 698.434 137.446 72.3378 271.559 338.474 61.8944 205.024 116.431 -1299.42 PRESSAVG: 1283900 777.629 -95.9852 -72.9864 -95.9852 446.805 37.18 -85.196 22.1983 -1201.62 GPRESSAVG: 1283900 788.085 -93.1694 -76.5475 -94.0596 441.72 33.017 -79.0155 27.7963 -1200.34 ENERGY: 1283900 6461.7915 12382.8840 5008.4554 257.4269 -113015.4094 1013.9101 2.1395 0.0000 35472.1328 -52416.6693 310.7848 -87888.8021 -52230.5625 311.3159 -12372.8449 -87.5053 455377.7441 7.6044 9.8208 SMD 1284000 -12.6535 -11.7277 1.41217 0 0 -616.568 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1284000 -11686.1 -299.775 -297.059 -299.775 -11762.1 -245.9 -305.033 -262.929 -12888.4 GPRESSURE: 1284000 841.514 -94.9135 -170.148 -130.922 441.618 -336.989 -58.2224 -138.32 -912.109 PRESSAVG: 1284000 767.61 -15.8813 -85.1511 -15.8813 442.595 60.6116 -93.0324 47.8434 -1140.99 GPRESSAVG: 1284000 768.908 -18.1224 -88.8348 -22.5271 444.157 56.2224 -98.9038 52.1789 -1153.62 TIMING: 1284000 CPU: 29863.1, 0.0232358/step Wall: 29863.1, 0.0232358/step, 30.439 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1284000 6494.6750 12259.1867 4952.8614 256.2245 -112944.2465 1092.9672 2.2087 0.0000 35461.7117 -52424.4114 310.6935 -87886.1231 -52238.4942 311.0297 -12112.1812 123.6742 455883.2527 23.0703 19.8154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1284000 WRITING COORDINATES TO DCD FILE AT STEP 1284000 WRITING COORDINATES TO RESTART FILE AT STEP 1284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1284000 FINISHED WRITING RESTART VELOCITIES SMD 1284100 -11.9493 -12.3515 1.6994 0 0 -636.595 PRESSURE: 1284100 -11748.6 -752.942 -574.636 -752.942 -11192.3 383.695 -589.643 372.68 -13190.1 GPRESSURE: 1284100 327.824 -383.099 -358.727 -243.849 957.897 477.941 -496.098 338.965 -1211.15 PRESSAVG: 1284100 714.239 -20.6446 -20.8894 -20.6446 391.903 125.232 -31.7223 109.001 -1137.43 GPRESSAVG: 1284100 710.134 -29.2435 -22.1425 -7.85993 386.397 132.271 -27.3142 99.4119 -1132.54 ENERGY: 1284100 6379.8461 12307.9408 5051.1337 259.7588 -113381.2655 1296.0096 2.5564 0.0000 35564.2790 -52519.7410 311.5921 -88084.0200 -52325.5587 311.4412 -12043.6383 24.8559 454885.4917 -10.4299 -12.0034 SMD 1284200 -11.9209 -12.1123 1.76526 0 0 -641.24 PRESSURE: 1284200 -11928 -556.304 95.8139 -556.304 -11946.6 133.621 83.1926 125.597 -12731 GPRESSURE: 1284200 337.499 -251.929 -55.2582 -239.022 473.704 -77.5286 -126.042 263.231 -874.393 PRESSAVG: 1284200 604.928 -59.332 -22.9508 -59.332 441.777 23.7082 -33.265 11.1567 -1039.89 GPRESSAVG: 1284200 602.344 -47.0842 -13.8772 -68.1912 439.835 13.2683 -32.0631 19.2674 -1037.69 ENERGY: 1284200 6368.8332 12384.8873 4992.5263 253.2320 -113012.6962 1105.6251 2.4220 0.0000 35457.7524 -52447.4178 310.6588 -87905.1702 -52258.9225 311.3506 -12201.8737 -21.0634 455822.0202 2.2706 1.4979 LDB: ============= START OF LOAD BALANCING ============== 29912.2 LDB: ============== END OF LOAD BALANCING =============== 29912.2 SMD 1284300 -12.202 -12.1399 1.24096 0 0 -604.882 PRESSURE: 1284300 -11785.3 -636.22 -145.044 -636.22 -11865.2 -327.91 -145.381 -333.608 -13361.8 GPRESSURE: 1284300 1031.35 -345.939 -110.302 -264.422 531.759 -253.355 -115.135 -166.658 -1248.56 PRESSAVG: 1284300 585.499 -142.192 0.099708 -142.192 443.991 64.8042 -7.48578 59.0032 -1061.86 GPRESSAVG: 1284300 588.988 -138.316 -1.84581 -141.314 450.035 66.5731 -14.0101 52.2482 -1065.44 ENERGY: 1284300 6525.9846 12309.4312 5020.5569 239.2809 -113115.5984 1252.9917 1.1963 0.0000 35311.1817 -52454.9750 309.3746 -87766.1567 -52268.5062 311.4294 -12337.4197 104.8518 454982.2907 -10.7900 -8.8065 LDB: ============= START OF LOAD BALANCING ============== 29914.5 LDB: TIME 29914.5 LOAD: AVG 1.53915 MAX 1.58239 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2542 LDB: TIME 29914.5 LOAD: AVG 1.53915 MAX 1.58239 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2542 LDB: ============== END OF LOAD BALANCING =============== 29914.5 SMD 1284400 -11.857 -12.1552 1.01495 0 0 -589.248 PRESSURE: 1284400 -12518.8 320.65 80.3873 320.65 -12120.7 286.81 73.5076 285.887 -13730 GPRESSURE: 1284400 -170.419 159.577 -75.6837 -7.09367 19.425 273.92 13.4445 291.314 -1832.58 PRESSAVG: 1284400 664.687 -72.5131 -89.6648 -72.5131 531.348 115.152 -94.2178 113.174 -1068.33 GPRESSAVG: 1284400 671.303 -80.3848 -96.0283 -75.6017 528.132 117.389 -82.0364 118.139 -1078.81 ENERGY: 1284400 6516.3138 12167.5297 5005.7440 246.5473 -112586.8369 810.2820 0.7011 0.0000 35408.3110 -52431.4079 310.2256 -87839.7190 -52242.5037 311.1089 -12789.8183 -661.1913 456529.4121 42.5694 40.2097 SMD 1284500 -11.7787 -12.0594 0.732004 0 0 -569.659 PRESSURE: 1284500 -11507.4 312.62 195.817 312.62 -11167.4 62.2903 196.204 47.8323 -12709.8 GPRESSURE: 1284500 819.952 -97.8311 121.777 -116.852 688.969 18.8019 163.524 21.721 -1073.35 PRESSAVG: 1284500 610.634 -92.8935 -4.96199 -92.8935 437.36 147.62 -10.4969 136.138 -1070.26 GPRESSAVG: 1284500 603.86 -92.4115 9.34647 -93.8603 433.571 146.457 -18.4793 128.751 -1057.54 ENERGY: 1284500 6447.6352 12335.7028 5025.9725 265.1624 -113254.0130 1225.8120 1.5666 0.0000 35540.8588 -52411.3028 311.3869 -87952.1616 -52230.4266 311.2783 -11794.8270 145.1915 456689.5753 -7.4212 -6.7039 SMD 1284600 -11.6831 -11.8108 0.585942 0 0 -559.58 PRESSURE: 1284600 -10975.9 174.791 -175.374 174.791 -11735.7 -179.166 -179.509 -184.929 -12971.5 GPRESSURE: 1284600 1165.67 224.886 -89.3138 -98.3275 606.109 -15.0081 58.7802 -63.0866 -1181.38 PRESSAVG: 1284600 692.727 50.3169 31.7813 50.3169 385.782 56.1335 28.3373 45.7524 -1105.3 GPRESSAVG: 1284600 684.452 58.6315 19.1322 50.9536 393.802 52.0491 31.6211 60.948 -1104.36 ENERGY: 1284600 6456.6175 12245.2960 5040.0519 256.0612 -113271.4041 1203.5487 0.6974 0.0000 35736.2996 -52332.8319 313.0992 -88069.1315 -52147.5344 311.3434 -11894.3710 196.7992 456780.9002 -8.9314 -8.7038 SMD 1284700 -11.5999 -11.8358 0.894863 0 0 -581.113 PRESSURE: 1284700 -10868.4 -419.145 -196.722 -419.145 -11730.9 -90.4536 -206.341 -96.1252 -12662.3 GPRESSURE: 1284700 809.174 -171.883 -67.5703 -317.35 363.442 -155.215 137.814 133.005 -888.822 PRESSAVG: 1284700 805.866 -69.1672 -81.1553 -69.1672 430.07 -77.5886 -88.0624 -85.7464 -1223.15 GPRESSAVG: 1284700 798.142 -74.0741 -66.8876 -64.6978 429.597 -68.1413 -90.0815 -88.6608 -1225.51 ENERGY: 1284700 6446.7526 12184.7085 5036.1420 253.4763 -113153.7293 1228.7148 0.7450 0.0000 35583.9795 -52419.2105 311.7647 -88003.1900 -52228.6691 311.5270 -11753.8638 94.5983 456710.4004 4.2622 0.7443 SMD 1284800 -12.1161 -12.1882 0.869309 0 0 -579.407 PRESSURE: 1284800 -11668.9 16.0574 -17.6018 16.0574 -11523.9 -16.9526 -25.7035 -19.7368 -13186.1 GPRESSURE: 1284800 363.296 68.4637 252.375 -206.95 521.015 -49.3814 103.487 -184.235 -870.374 PRESSAVG: 1284800 771.285 -52.5296 -83.4618 -52.5296 334.761 35.8442 -94.163 31.2306 -1086.92 GPRESSAVG: 1284800 786.977 -48.6798 -90.5465 -51.8435 340.292 33.252 -98.9961 16.6377 -1082.67 ENERGY: 1284800 6475.9319 12128.2656 5053.4443 251.3426 -113277.1531 1336.7179 0.7191 0.0000 35588.3288 -52442.4030 311.8028 -88030.7317 -52261.7477 311.5692 -12126.2800 4.6458 456489.0378 6.3747 14.8679 SMD 1284900 -12.4326 -11.9617 0.996853 0 0 -588.338 PRESSURE: 1284900 -12151.7 -85.9728 -40.7754 -85.9728 -11546 524.493 -41.8231 517.855 -13552 GPRESSURE: 1284900 97.7916 62.7121 27.4273 -25.1086 525.133 359.201 55.9346 234.282 -1274.03 PRESSAVG: 1284900 806.722 -62.2238 -76.2326 -62.2238 387.163 38.1179 -83.7884 34.5978 -1198.67 GPRESSAVG: 1284900 811.403 -56.7121 -80.0093 -67.3028 384.714 36.2464 -75.5666 35.3186 -1194.43 ENERGY: 1284900 6362.6750 12318.6024 4972.0095 266.6639 -113052.3173 1178.9755 1.0503 0.0000 35542.5935 -52409.7474 311.4021 -87952.3408 -52225.3497 311.3333 -12416.5790 -217.0352 456977.8253 -1.5934 0.5637 SMD 1285000 -12.1963 -12.1179 0.919329 0 0 -583.021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1285000 -12006.1 -371.25 -283.751 -371.25 -11879.6 16.5216 -279.291 7.28257 -13328.6 GPRESSURE: 1285000 492.974 -349.694 -111.642 -116.169 152.998 -180.781 -93.81 -166.573 -1115.4 PRESSAVG: 1285000 690.317 34.5463 31.8895 34.5463 422.39 12.8476 31.7662 5.66117 -1112.75 GPRESSAVG: 1285000 677.865 13.0132 33.5283 43.3135 430.87 6.93536 34.3593 2.31697 -1117.06 TIMING: 1285000 CPU: 29886.4, 0.0233682/step Wall: 29886.4, 0.0233682/step, 30.6058 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1285000 6442.6702 12273.9888 5027.2718 249.7700 -112853.4596 1043.6820 3.1425 0.0000 35313.9527 -52498.9817 309.3989 -87812.9344 -52317.1340 311.3252 -12404.7761 -156.4751 456306.1326 -0.0134 -2.7757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1285000 WRITING COORDINATES TO DCD FILE AT STEP 1285000 WRITING COORDINATES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART VELOCITIES SMD 1285100 -11.7967 -12.1892 1.5119 0 0 -624.262 PRESSURE: 1285100 -12212.9 152.227 -109.312 152.227 -12292.6 262.377 -111.386 236.969 -13524.9 GPRESSURE: 1285100 444.911 116.129 3.50645 64.993 64.5992 135.758 -64.016 129.254 -1206.14 PRESSAVG: 1285100 637.385 -12.2998 8.15256 -12.2998 418.947 63.6871 7.64342 48.2872 -1030.84 GPRESSAVG: 1285100 646.609 -0.836143 0.496175 -15.5872 405.343 62.3297 2.40848 52.2714 -1032.68 ENERGY: 1285100 6446.0769 12245.5794 5029.4220 254.9908 -113030.5026 1105.6047 2.8084 0.0000 35497.9372 -52448.0833 311.0108 -87946.0204 -52256.5907 311.4443 -12676.7999 -232.2110 456247.4453 8.4959 6.4255 SMD 1285200 -12.3749 -12.3769 1.07892 0 0 -594.248 PRESSURE: 1285200 -12091 48.234 -275.136 48.234 -12131.2 99.3957 -282.887 84.3452 -13533.4 GPRESSURE: 1285200 257.122 193.077 -108.618 212.778 326.303 107.754 -80.1722 55.3681 -1381.34 PRESSAVG: 1285200 612.65 38.0015 -17.7588 38.0015 430.163 39.1648 -25.175 21.772 -1072.84 GPRESSAVG: 1285200 608.084 33.3344 -11.1668 34.432 425.005 42.2974 -19.0169 23.4722 -1069.65 ENERGY: 1285200 6401.0428 12361.6007 5005.2144 259.7954 -113326.1004 1294.3914 2.0380 0.0000 35574.1066 -52427.9110 311.6782 -88002.0176 -52239.6254 311.4045 -12585.1901 -265.9713 456225.4521 -10.0090 -12.1857 SMD 1285300 -11.9009 -12.1975 1.3044 0 0 -609.984 PRESSURE: 1285300 -10992.9 -26.8768 -177.372 -26.8768 -11152.8 -78.4787 -176.526 -92.1341 -12821.9 GPRESSURE: 1285300 848.516 215.944 -135.441 70.808 749.318 -176.858 -241.43 -196.697 -815.991 PRESSAVG: 1285300 647.138 95.9361 -23.1719 95.9361 429.831 -2.59565 -27.9365 -16.4035 -1131.17 GPRESSAVG: 1285300 635.398 109.198 -29.8019 92.9558 431.034 -5.82785 -34.6071 -2.46279 -1139.52 ENERGY: 1285300 6466.7422 12215.7228 5007.4441 245.5158 -113135.1619 1220.2940 2.9741 0.0000 35524.4288 -52452.0401 311.2430 -87976.4690 -52264.1626 311.6149 -11655.8445 260.6142 455825.3759 -18.0671 -24.3628 SMD 1285400 -12.217 -12.324 1.12834 0 0 -597.821 PRESSURE: 1285400 -11736.9 64.9276 190.718 64.9276 -11894.1 174.532 179.166 165.575 -13236.3 GPRESSURE: 1285400 569.71 131.567 25.2903 141.808 359.177 17.5484 158.437 -182.275 -1126.73 PRESSAVG: 1285400 642.011 96.9716 33.5271 96.9716 399.319 116.628 22.6324 105.211 -1063.88 GPRESSAVG: 1285400 648.937 79.1676 40.0438 101.43 406.228 118.262 20.886 95.9386 -1056.75 ENERGY: 1285400 6548.5362 12285.4027 5029.3244 261.6909 -113519.9419 1373.8276 1.6664 0.0000 35624.3078 -52395.1859 312.1180 -88019.4937 -52212.8636 311.9106 -12289.1034 -65.9481 454805.4605 -7.5162 -0.5294 SMD 1285500 -12.2297 -12.3643 1.2849 0 0 -608.768 PRESSURE: 1285500 -11550.7 214.103 -40.8354 214.103 -11554 -16.2311 -54.3163 -19.4202 -12598.3 GPRESSURE: 1285500 642.557 114.728 100.106 264.814 728.248 -2.1827 -66.6972 -36.3744 -722.271 PRESSAVG: 1285500 640.009 27.605 -28.9323 27.605 494.249 71.8501 -39.9946 64.9906 -1163.39 GPRESSAVG: 1285500 652.415 31.8503 -27.4447 26.966 490.264 74.4061 -46.0412 70.0781 -1159.86 ENERGY: 1285500 6400.9281 12406.3391 5072.9845 252.7119 -113200.5777 1177.7467 1.5627 0.0000 35520.4746 -52367.8302 311.2083 -87888.3048 -52182.2893 312.2066 -11900.9794 216.1779 455638.8732 -9.7113 -5.7284 SMD 1285600 -12.0866 -12.3255 1.14524 0 0 -599.134 PRESSURE: 1285600 -11649.4 77.5835 -294.539 77.5835 -11754.7 313.993 -293.055 308.218 -13792.8 GPRESSURE: 1285600 408.05 -45.0275 -360.324 -21.6599 510.78 220.424 -141.205 122.778 -1371.7 PRESSAVG: 1285600 738.134 11.5249 -98.8694 11.5249 351.047 -26.0624 -104.803 -32.0456 -1078.76 GPRESSAVG: 1285600 733.164 25.0685 -103.568 10.5849 350.909 -29.9444 -97.7203 -40.3858 -1080.22 ENERGY: 1285600 6421.3836 12381.4240 5091.4823 252.7317 -113322.5435 1369.8600 1.4376 0.0000 35476.9502 -52327.2740 310.8270 -87804.2242 -52136.0485 311.4609 -12398.9660 -150.9566 456305.7858 3.4750 1.2833 SMD 1285700 -12.5062 -11.9169 1.51649 0 0 -624.998 PRESSURE: 1285700 -11816.1 79.2388 -359.454 79.2388 -12150.2 -164.313 -356.07 -161.744 -13492.4 GPRESSURE: 1285700 492.511 56.4714 -418.639 -26.004 253.708 -177.61 -258.135 -178.14 -1377.22 PRESSAVG: 1285700 735.439 -18.0391 -65.3233 -18.0391 447.686 46.6665 -61.5043 44.1527 -1156.34 GPRESSAVG: 1285700 727.743 -21.5383 -63.1255 -12.9403 458.491 42.9881 -59.2455 42.0006 -1158.07 ENERGY: 1285700 6357.4968 12408.9368 5004.4530 232.2453 -112897.8695 882.8239 0.2277 0.0000 35690.3060 -52321.3800 312.6963 -88011.6860 -52133.1672 312.1169 -12486.2534 -210.3340 456597.1407 8.9277 9.3869 SMD 1285800 -11.9874 -12.2347 1.16604 0 0 -600.718 PRESSURE: 1285800 -11004.2 -296.379 -106.915 -296.379 -11357.7 -281.26 -108.563 -277.563 -12918.7 GPRESSURE: 1285800 1369.84 -39.4559 -243.601 -67.2732 678.118 -40.282 -74.3318 -185.162 -696.422 PRESSAVG: 1285800 735.466 -33.7196 13.9866 -33.7196 450.075 18.9358 15.8835 22.4503 -1213.45 GPRESSAVG: 1285800 731.093 -32.3101 15.9912 -46.3883 439.311 27.0964 20.4997 19.8609 -1206.69 ENERGY: 1285800 6367.8947 12215.2576 4966.1645 251.4795 -113280.1466 1457.8463 0.9416 0.0000 35613.2099 -52407.3524 312.0208 -88020.5623 -52218.7090 311.9627 -11760.2093 450.5123 455541.0873 -9.3022 -12.0939 SMD 1285900 -11.6843 -11.9039 1.6165 0 0 -632.085 PRESSURE: 1285900 -11869.7 -135.119 -98.2252 -135.119 -11720.5 111.546 -97.1231 107.206 -13686.3 GPRESSURE: 1285900 239.069 132.169 -111.207 41.9736 60.9461 298.701 -53.5234 105.645 -1378.85 PRESSAVG: 1285900 779.774 -84.4082 7.82459 -84.4082 435.858 53.4067 5.62477 53.8521 -1168.69 GPRESSAVG: 1285900 779.928 -87.3184 7.69268 -77.3666 427.952 58.298 -1.83235 65.7723 -1176.77 ENERGY: 1285900 6475.3474 12267.5350 5047.1442 253.2286 -113238.5607 1223.0254 2.0462 0.0000 35598.1556 -52372.0784 311.8889 -87970.2340 -52181.1895 311.8613 -12425.4662 -359.6134 457121.6906 15.6478 10.3693 SMD 1286000 -12.0392 -12.0671 1.2541 0 0 -606.975 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1286000 -11408.5 130.63 21.6206 130.63 -11860.3 -276.136 22.0182 -284.502 -13692.7 GPRESSURE: 1286000 647.711 64.9578 221.754 122.12 321.581 -162.91 59.3005 -316.984 -1280.53 PRESSAVG: 1286000 674.295 47.7651 42.3637 47.7651 498.047 -11.2418 42.1642 -16.7935 -1240.2 GPRESSAVG: 1286000 683.838 51.7882 34.8422 48.7321 506.744 -11.8082 46.0149 -33.1419 -1238.83 TIMING: 1286000 CPU: 29909.8, 0.0233528/step Wall: 29909.8, 0.0233528/step, 30.5792 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1286000 6485.2175 12133.6182 5009.3329 245.3673 -112971.9254 1204.7584 1.6840 0.0000 35421.3952 -52470.5520 310.3402 -87891.9471 -52283.9574 311.6281 -12320.4880 -103.7462 455970.9337 -22.6208 -16.0816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1286000 WRITING COORDINATES TO DCD FILE AT STEP 1286000 WRITING COORDINATES TO RESTART FILE AT STEP 1286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1286000 FINISHED WRITING RESTART VELOCITIES SMD 1286100 -12.0316 -11.7767 1.43278 0 0 -619.46 PRESSURE: 1286100 -11633.8 39.8478 0.584696 39.8478 -11698.6 -207.448 5.01559 -224.423 -13673 GPRESSURE: 1286100 666.77 -116.304 -87.1714 -251.545 403.682 -174.899 85.9875 -260.231 -1326.04 PRESSAVG: 1286100 721.82 -5.77474 -12.3935 -5.77474 442.727 -103.446 -11.1162 -114.776 -1072.13 GPRESSAVG: 1286100 721.643 -5.70508 -9.69297 -10.778 452.361 -105.364 -11.4953 -110.535 -1083.87 ENERGY: 1286100 6481.7642 12242.1336 5039.5616 234.2451 -113098.4327 1184.1664 2.1973 0.0000 35462.9135 -52451.4512 310.7040 -87914.3646 -52269.6927 311.2818 -12335.1177 -85.1950 454995.7760 30.8072 30.0465 SMD 1286200 -11.8176 -12.0587 1.21212 0 0 -604.198 PRESSURE: 1286200 -11840.3 110.169 -2.17151 110.169 -11975.4 245.606 -5.52719 238.311 -13750.5 GPRESSURE: 1286200 476.409 118.11 32.0486 122.982 394.653 178.772 60.2505 136.057 -1617.6 PRESSAVG: 1286200 632.128 80.5909 -16.122 80.5909 440.078 66.4163 -15.7156 53.8625 -1065.61 GPRESSAVG: 1286200 625.729 77.662 -15.8074 82.4376 430.587 68.932 -25.3354 56.157 -1055.94 ENERGY: 1286200 6489.6380 12194.8329 5065.8385 246.0015 -113234.0502 1116.1639 1.7602 0.0000 35643.3427 -52476.4726 312.2848 -88119.8153 -52285.8894 311.9569 -12522.0820 -248.8465 455283.0467 2.1972 0.1266 SMD 1286300 -12.2225 -11.8915 1.27242 0 0 -608.457 PRESSURE: 1286300 -10876.6 -195.958 176.056 -195.958 -11371 474.393 172.407 475.064 -12689.2 GPRESSURE: 1286300 1224.84 -248.806 193.856 -233.373 920.978 300.596 284.844 242.84 -827.175 PRESSAVG: 1286300 555.68 -20.6987 22.5446 -20.6987 484.707 75.6882 17.6896 73.4134 -1106.33 GPRESSAVG: 1286300 565.802 -19.754 18.4959 -11.3932 488.602 71.3443 19.1314 73.706 -1112.72 ENERGY: 1286300 6449.6295 12163.6116 5106.2773 241.2791 -113539.7108 1455.6952 0.5425 0.0000 35447.9075 -52674.7682 310.5725 -88122.6757 -52485.7864 310.8770 -11645.5975 439.5481 455383.0311 -21.9825 -19.4385 SMD 1286400 -12.0874 -11.9155 0.846472 0 0 -578.932 PRESSURE: 1286400 -11785.1 599.393 -203.118 599.393 -11715 -46.0634 -213.932 -56.2176 -13138 GPRESSURE: 1286400 472.738 177.062 -125.706 205.811 566.202 -122.557 35.8327 -214.588 -963.699 PRESSAVG: 1286400 610.638 -26.399 59.5516 -26.399 493.726 -3.60154 53.2638 -5.41898 -1127.19 GPRESSAVG: 1286400 604.234 -31.8415 67.4325 -32.4383 489.476 -1.06702 51.2394 -4.54965 -1119.75 ENERGY: 1286400 6463.9936 12315.5884 5089.3141 235.2256 -113655.2036 1343.4805 1.3565 0.0000 35676.8216 -52529.4234 312.5781 -88206.2449 -52340.1831 312.0429 -12212.6943 25.0802 454425.4901 -7.6080 -8.6804 SMD 1286500 -11.8714 -11.9545 1.20918 0 0 -604.202 PRESSURE: 1286500 -11406.2 109.788 -35.6669 109.788 -11781.5 -124.107 -35.9543 -142.893 -13029.6 GPRESSURE: 1286500 785.772 120.856 51.3505 90.9467 586.492 -38.0633 -51.6039 -98.9519 -991.302 PRESSAVG: 1286500 590.362 -9.51722 87.0713 -9.51722 522.45 4.30346 85.8055 -11.7956 -1087.64 GPRESSAVG: 1286500 589.282 -11.2325 80.7358 -11.9401 529.05 -6.17233 92.6569 -17.6322 -1092.93 ENERGY: 1286500 6390.8008 12279.0985 5134.1052 252.4722 -113327.3813 1349.3718 1.2852 0.0000 35337.6342 -52582.6134 309.6064 -87920.2476 -52396.1525 311.6492 -12072.4175 126.9872 455198.6952 8.3900 8.4664 SMD 1286600 -12.3316 -11.8219 1.00269 0 0 -589.925 PRESSURE: 1286600 -11525.7 111.947 -200.046 111.947 -11753.8 -312.672 -216.535 -319.297 -12907.7 GPRESSURE: 1286600 806.384 42.9398 -136.195 47.4552 566.927 -161.195 -163.995 -155.32 -981.274 PRESSAVG: 1286600 584.438 53.0685 -22.4697 53.0685 576.145 -4.9867 -27.7873 -20.9215 -1142.6 GPRESSAVG: 1286600 578.731 63.0925 -19.9652 45.6676 568.193 1.213 -37.791 -13.448 -1135.73 ENERGY: 1286600 6461.0986 12241.2105 5035.5919 259.4150 -113046.8869 1118.5181 1.2233 0.0000 35352.9364 -52576.8932 309.7404 -87929.8295 -52395.6076 310.2785 -12062.4065 130.6790 455795.7160 5.9949 3.7311 SMD 1286700 -12.3881 -11.6659 1.09508 0 0 -596.413 PRESSURE: 1286700 -11491.5 -72.3677 426.948 -72.3677 -11412.9 -149.865 408.488 -156.678 -12841.6 GPRESSURE: 1286700 882.985 -58.3878 250.24 44.2742 823.749 -198.506 64.152 32.625 -940.211 PRESSAVG: 1286700 589.314 -64.3241 -27.058 -64.3241 450.884 -9.09893 -45.431 -15.1409 -1029.05 GPRESSAVG: 1286700 599.635 -67.3032 -28.0394 -59.1454 443.384 -3.94021 -37.1962 -8.11305 -1036.23 ENERGY: 1286700 6321.7777 12303.2871 5099.1976 254.8477 -113399.5258 1402.7080 1.5464 0.0000 35449.8422 -52566.3191 310.5895 -88016.1613 -52380.6062 311.3846 -11915.3320 255.5076 455468.7587 3.7171 2.2627 SMD 1286800 -12.6779 -11.844 0.779516 0 0 -574.558 PRESSURE: 1286800 -11764.2 -37.348 120.052 -37.348 -11703.2 136.268 106.046 129.524 -12879.3 GPRESSURE: 1286800 492.979 -14.731 22.7096 -66.1928 572.765 -15.7426 36.636 73.4139 -851.738 PRESSAVG: 1286800 659.873 -22.1359 124.515 -22.1359 433.022 -4.7231 108.98 -10.2841 -1072.41 GPRESSAVG: 1286800 660.772 -15.9661 124.887 -26.5899 445.162 -13.9499 102.023 -16.7815 -1071.3 ENERGY: 1286800 6439.1216 12168.9707 5079.1193 252.2476 -113189.5043 1224.3100 1.1798 0.0000 35542.6029 -52481.9524 311.4022 -88024.5553 -52291.2547 311.3809 -12115.5638 71.3350 455799.0654 6.8282 11.5462 SMD 1286900 -12.4934 -11.9786 1.02181 0 0 -591.462 PRESSURE: 1286900 -11331.2 336.121 480.976 336.121 -11623.7 -115.562 460.843 -114.534 -12986.1 GPRESSURE: 1286900 996.558 111.181 232.041 254.235 681.266 -230.995 438.366 -96.1236 -715.215 PRESSAVG: 1286900 609.392 58.5154 30.7829 58.5154 412.265 -12.8278 11.4898 -16.7289 -987.33 GPRESSAVG: 1286900 609.921 56.7289 23.9686 62.94 407.41 2.05075 13.9224 -8.94488 -993.515 ENERGY: 1286900 6428.9106 12186.4015 5024.9713 239.1262 -113471.4461 1435.1054 1.3852 0.0000 35603.4029 -52552.1429 311.9349 -88155.5458 -52363.3006 311.0203 -11980.3319 320.8696 455336.7751 11.4423 7.9387 SMD 1287000 -12.2857 -12.1524 1.03349 0 0 -592.342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1287000 -11344.3 383.421 335.696 383.421 -11287.1 -82.2965 310.626 -79.7363 -13246.1 GPRESSURE: 1287000 928.497 140.21 35.7336 58.6702 879.048 46.6668 143.154 -100.743 -952.239 PRESSAVG: 1287000 617.755 8.72782 70.1225 8.72782 402.1 -38.8576 49.4774 -35.2335 -970.667 GPRESSAVG: 1287000 611.012 4.12383 76.1687 14.13 398.939 -50.0624 45.4297 -43.6928 -961.735 TIMING: 1287000 CPU: 29933.1, 0.0233174/step Wall: 29933.1, 0.0233174/step, 30.5263 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1287000 6401.6201 12182.8090 5029.6108 251.1712 -113206.6508 1307.5230 1.9604 0.0000 35508.0635 -52523.8927 311.0996 -88031.9562 -52334.1162 310.8299 -11959.1486 285.1020 455952.8727 16.3962 16.0719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1287000 WRITING COORDINATES TO DCD FILE AT STEP 1287000 WRITING COORDINATES TO RESTART FILE AT STEP 1287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1287000 FINISHED WRITING RESTART VELOCITIES SMD 1287100 -12.3162 -11.8745 1.1601 0 0 -601.209 PRESSURE: 1287100 -11581.2 -120.447 40.2913 -120.447 -11865.5 -231.889 15.8206 -225.853 -13017.4 GPRESSURE: 1287100 735.168 -119.067 90.2606 -28.9265 306.621 -137.534 -51.0233 -6.35178 -850.809 PRESSAVG: 1287100 671.305 68.7523 55.5046 68.7523 406.821 -93.1228 31.8723 -86.9016 -1100.89 GPRESSAVG: 1287100 674.587 66.0742 66.405 63.031 410.633 -85.3415 24.2761 -84.5024 -1098.7 ENERGY: 1287100 6414.0336 12300.0418 5019.7096 249.4831 -113139.3374 1139.8432 1.6947 0.0000 35513.6618 -52500.8695 311.1486 -88014.5313 -52310.1999 311.0077 -12154.7301 63.6600 455039.2616 -7.5896 -4.4922 SMD 1287200 -12.0195 -12.0898 1.06062 0 0 -594.367 PRESSURE: 1287200 -11954.3 76.9312 321.171 76.9312 -11700 -167.812 302.283 -162.037 -13317.4 GPRESSURE: 1287200 361.37 22.0437 166.914 101.145 625.926 -44.1357 223.389 57.671 -1076.08 PRESSAVG: 1287200 630.477 7.13773 53.1582 7.13773 343.429 -39.1026 34.6933 -30.3898 -873.941 GPRESSAVG: 1287200 625.758 12.5245 41.4756 15.5386 345.849 -39.596 46.1974 -39.8837 -879.496 ENERGY: 1287200 6419.3574 12265.2957 5072.1529 240.5483 -113200.7656 1211.8727 2.1860 0.0000 35519.5425 -52469.8102 311.2001 -87989.3527 -52278.2568 310.9785 -12323.8834 -29.5930 456485.5888 33.3219 30.7038 SMD 1287300 -12.0256 -12.1544 1.38052 0 0 -616.662 PRESSURE: 1287300 -11651 227.663 529.228 227.663 -12108.8 129.362 504.596 136.903 -13666.6 GPRESSURE: 1287300 389.576 77.9654 434.952 48.1373 202.962 111.46 397.43 45.3099 -1567.15 PRESSAVG: 1287300 594.262 38.3586 140.232 38.3586 361.113 -38.2592 118.7 -32.9064 -979.004 GPRESSAVG: 1287300 590.552 40.9969 147.855 33.0432 356.194 -37.6047 110.769 -27.4679 -983.914 ENERGY: 1287300 6535.1037 12312.6560 5047.7696 249.5854 -113160.9668 1162.5550 2.4980 0.0000 35365.1392 -52485.6599 309.8474 -87850.7991 -52304.0295 310.5653 -12475.4569 -324.8715 455841.0535 -7.8761 -12.3889 SMD 1287400 -12.0339 -12.3857 1.27936 0 0 -609.703 PRESSURE: 1287400 -11055.7 -174.347 108.977 -174.347 -11966.5 168.406 102.791 173.051 -12846.9 GPRESSURE: 1287400 846.195 -107.132 2.33517 -135.896 254.593 -0.398599 -3.82907 35.9548 -1140.2 PRESSAVG: 1287400 738.088 29.7064 40.3657 29.7064 340.211 5.0817 21.8472 13.4775 -1087.75 GPRESSAVG: 1287400 736.718 6.73413 42.8937 31.0656 340.84 5.42302 17.0577 14.911 -1080.52 ENERGY: 1287400 6535.4030 12263.0064 5051.9585 252.5313 -113042.3636 1041.7415 2.2180 0.0000 35451.6590 -52443.8461 310.6054 -87895.5051 -52262.9051 311.4800 -11956.3545 -13.1367 455493.9484 -3.1506 -0.9867 SMD 1287500 -12.5985 -12.1519 1.36133 0 0 -615.468 PRESSURE: 1287500 -11798.1 433.235 125.799 433.235 -12018.4 84.3741 106.656 92.7673 -13088.5 GPRESSURE: 1287500 377.851 462.26 181.524 392.276 43.1889 -138.076 180.161 114.834 -1238.05 PRESSAVG: 1287500 672.706 -34.5391 45.5591 -34.5391 359.063 -15.0505 30.2611 -4.67175 -957.812 GPRESSAVG: 1287500 675.987 -20.3792 36.2638 -40.5484 364.617 -19.0146 46.444 -12.4061 -960.722 ENERGY: 1287500 6533.2376 12302.4202 5093.7865 256.9982 -113230.3801 1135.8200 1.7393 0.0000 35298.4060 -52607.9723 309.2627 -87906.3782 -52420.8999 311.3878 -12301.6558 -272.3355 455280.1266 24.6523 26.6271 SMD 1287600 -12.194 -12.0229 1.26862 0 0 -609.096 PRESSURE: 1287600 -11469 -213.326 -69.2725 -213.326 -11593.2 195.081 -78.9698 206.347 -13530.4 GPRESSURE: 1287600 856.579 -55.427 -22.6267 -231.992 567.552 61.1727 164.055 20.5085 -1205.27 PRESSAVG: 1287600 739.877 -39.6401 77.4535 -39.6401 388.031 -6.56618 61.5978 3.60126 -1130.62 GPRESSAVG: 1287600 741.723 -36.052 86.4348 -41.4458 390.978 1.95832 56.3588 6.08262 -1130.68 ENERGY: 1287600 6415.3617 12167.7940 5106.7231 230.7850 -113246.1362 1256.9045 1.5496 0.0000 35414.5785 -52652.4399 310.2805 -88067.0184 -52463.8186 310.9593 -12197.5788 72.9553 454579.6918 -0.9035 0.6741 SMD 1287700 -12.018 -12.2301 1.21382 0 0 -605.358 PRESSURE: 1287700 -11149.8 -296.315 265.076 -296.315 -11400.9 172.317 257.31 193.936 -13167.2 GPRESSURE: 1287700 859.481 -210.11 225.737 -350.73 766.213 155.458 92.2956 111.113 -856.545 PRESSAVG: 1287700 729.002 -82.9076 53.3099 -82.9076 498.904 25.7181 41.0604 39.4134 -1166.1 GPRESSAVG: 1287700 727.887 -80.3604 40.9793 -79.2167 488.128 17.1201 46.7043 48.4735 -1160.98 ENERGY: 1287700 6504.0096 12237.4047 5095.1445 256.3853 -113519.3928 1267.9814 3.1724 0.0000 35495.0054 -52660.2894 310.9852 -88155.2949 -52477.3160 311.1302 -11905.9927 256.3830 455557.4861 20.6004 18.3458 SMD 1287800 -12.5254 -11.6775 1.08216 0 0 -596.28 PRESSURE: 1287800 -11882.9 -442.959 94.5434 -442.959 -11711.8 -273.704 81.1341 -254.489 -13646.8 GPRESSURE: 1287800 257.53 -315.782 21.0931 -407.411 398.623 -177.885 174.031 -86.7731 -1538.82 PRESSAVG: 1287800 592.174 -51.1769 198.236 -51.1769 516.187 68.8063 191.015 87.7067 -1148.19 GPRESSAVG: 1287800 597.877 -54.8353 199.323 -49.639 518.748 65.0089 189.195 85.8953 -1149.98 ENERGY: 1287800 6456.8335 12191.9062 5054.5816 226.8824 -113594.2160 1313.3941 1.3665 0.0000 35662.9921 -52686.2596 312.4570 -88349.2517 -52500.4839 311.4518 -12413.8280 -294.2226 456119.6914 -13.2764 -11.1178 SMD 1287900 -12.2427 -12.0954 1.28316 0 0 -610.315 PRESSURE: 1287900 -11446.3 -148.883 56.7796 -148.883 -11502.9 137.571 39.5843 155.667 -13137.4 GPRESSURE: 1287900 795.132 -115.952 60.4059 -88.2794 635.995 113.043 208.205 -19.2536 -1212.98 PRESSAVG: 1287900 734.387 -61.3575 26.6368 -61.3575 505.086 39.0934 9.33266 60.3585 -1260.08 GPRESSAVG: 1287900 729.851 -64.2905 25.4231 -64.6725 505.148 45.3966 9.0579 64.4596 -1264.01 ENERGY: 1287900 6463.1622 12173.7097 5010.3041 248.8779 -113408.7744 1310.3834 1.4877 0.0000 35517.5718 -52683.2775 311.1829 -88200.8493 -52492.3908 311.1206 -12028.8829 72.7153 456207.9382 -6.8689 -9.6696 SMD 1288000 -11.945 -11.9761 1.10638 0 0 -598.101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1288000 -11931.5 -62.8557 -178.28 -62.8557 -11943.6 -276.961 -199.627 -271.187 -13032.1 GPRESSURE: 1288000 438.932 180.096 -37.6613 112.422 362.363 -99.9637 -18.0498 -202.502 -1354.09 PRESSAVG: 1288000 654.133 -23.8163 53.3437 -23.8163 480.863 -12.0228 36.1697 -1.68757 -1233.3 GPRESSAVG: 1288000 651.319 -16.4779 58.9776 -26.8477 474.211 -4.88586 33.0819 -9.28405 -1233.42 TIMING: 1288000 CPU: 29956.4, 0.0232608/step Wall: 29956.4, 0.0232608/step, 30.4458 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1288000 6472.9641 12136.4898 5041.9184 269.1224 -112973.1284 1109.4524 1.6161 0.0000 35205.3652 -52736.1999 308.4475 -87941.5651 -52553.2766 310.2959 -12302.3900 -184.2659 455901.3637 -32.7676 -35.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1288000 WRITING COORDINATES TO DCD FILE AT STEP 1288000 WRITING COORDINATES TO RESTART FILE AT STEP 1288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1288000 FINISHED WRITING RESTART VELOCITIES SMD 1288100 -12.3598 -11.9851 0.860564 0 0 -581.092 PRESSURE: 1288100 -11412.2 -62.1451 -49.6721 -62.1451 -11920.4 -41.6965 -69.617 -37.6183 -13703 GPRESSURE: 1288100 666.701 52.9784 69.6972 6.56432 338.468 49.8524 99.905 -70.0198 -1783.25 PRESSAVG: 1288100 656.703 -99.8394 131.581 -99.8394 516.114 53.4031 112.909 58.7189 -1184.69 GPRESSAVG: 1288100 657.785 -107.718 122.429 -93.2551 520.906 45.2094 110.672 54.9597 -1183.89 ENERGY: 1288100 6539.2004 12358.6001 5065.7610 251.6399 -113291.0844 1037.0476 1.7931 0.0000 35374.3427 -52662.6996 309.9280 -88037.0423 -52476.4745 310.5764 -12345.2078 -259.3609 456160.3278 -3.9592 -1.7317 SMD 1288200 -11.9183 -12.2523 1.34003 0 0 -614.475 PRESSURE: 1288200 -11330.7 158.912 68.5822 158.912 -11732.7 -235.928 56.8371 -241.033 -13253.8 GPRESSURE: 1288200 658.283 183.017 93.6785 279.703 430.02 -149.348 126.016 -98.1624 -1256.65 PRESSAVG: 1288200 687.467 -6.26327 87.6362 -6.26327 561.548 12.0057 68.2029 12.8344 -1135.83 GPRESSAVG: 1288200 687.374 -10.1047 97.8491 4.72594 557.152 8.95778 72.0076 18.6422 -1137.37 ENERGY: 1288200 6439.5228 12355.2702 5026.9143 238.4570 -113269.9205 1132.7106 1.0940 0.0000 35469.4568 -52606.4949 310.7613 -88075.9517 -52415.4098 310.5342 -12105.7310 -56.1166 455806.9557 37.7277 35.7187 LDB: ============= START OF LOAD BALANCING ============== 30005.4 LDB: ============== END OF LOAD BALANCING =============== 30005.4 SMD 1288300 -11.741 -11.7986 0.974537 0 0 -589.15 PRESSURE: 1288300 -11845.7 -72.0129 37.6645 -72.0129 -12183.4 -146.71 4.11898 -140.466 -13733.6 GPRESSURE: 1288300 442.704 106.141 156.264 -159.234 -105.175 -32.8248 54.9151 -208.839 -1503.09 PRESSAVG: 1288300 658.435 22.5283 164.161 22.5283 446.822 48.0234 139.254 50.1096 -1119.35 GPRESSAVG: 1288300 657.392 30.6413 164.614 7.59877 456.194 51.5109 130.88 47.6736 -1116.77 ENERGY: 1288300 6506.0743 12325.2461 5008.4847 251.9431 -113447.7708 1277.2305 2.3035 0.0000 35550.5904 -52525.8984 311.4722 -88076.4887 -52341.6426 311.5390 -12587.5612 -388.5210 456197.1210 -4.6988 -1.0622 LDB: ============= START OF LOAD BALANCING ============== 30007.7 LDB: TIME 30007.7 LOAD: AVG 1.53999 MAX 1.59241 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25961 LDB: TIME 30007.7 LOAD: AVG 1.53999 MAX 1.59241 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25961 LDB: ============== END OF LOAD BALANCING =============== 30007.7 SMD 1288400 -11.6046 -11.8155 1.12354 0 0 -599.572 PRESSURE: 1288400 -11831.8 -225.247 249.242 -225.247 -11084.6 219.502 220.281 214.778 -12611.1 GPRESSURE: 1288400 623.106 2.1427 154.063 -8.11843 932.735 -55.155 62.989 3.97461 -728.312 PRESSAVG: 1288400 636.779 -34.9092 127.786 -34.9092 588.144 99.3726 97.7594 98.8094 -1182.8 GPRESSAVG: 1288400 645.479 -34.7719 120.324 -20.4129 578.308 92.9257 110.816 99.2801 -1184.95 ENERGY: 1288400 6514.3114 12312.7008 5060.5337 242.3933 -113134.4883 1153.3576 2.7132 0.0000 35321.4404 -52527.0380 309.4645 -87848.4784 -52343.8929 311.5680 -11842.4853 275.8431 456362.5872 14.0397 12.9451 SMD 1288500 -11.6714 -11.8189 1.33579 0 0 -614.388 PRESSURE: 1288500 -11546.4 -599.625 329.92 -599.625 -12121.7 859.88 305.898 863.181 -12773.3 GPRESSURE: 1288500 762.373 -288.18 123.745 -288.514 466.693 510.382 54.4915 552.326 -856.215 PRESSAVG: 1288500 621.636 -8.04351 192.269 -8.04351 523.521 130.982 165.239 131.791 -1112.2 GPRESSAVG: 1288500 617.533 -6.63482 195.931 -13.2081 536.973 139.027 148.458 125.265 -1115.38 ENERGY: 1288500 6503.1652 12212.9237 5056.4033 243.7000 -113761.2659 1540.3256 1.9728 0.0000 35638.0443 -52564.7309 312.2384 -88202.7752 -52378.6605 311.4579 -12147.1140 124.2836 454922.8139 10.9867 13.0417 SMD 1288600 -11.6077 -11.8681 1.11228 0 0 -598.929 PRESSURE: 1288600 -11355 -217.492 467.747 -217.492 -11623.5 -323.714 448.789 -329.792 -12965.6 GPRESSURE: 1288600 848.066 -5.23007 378.09 -133.099 601.762 -304.795 381.625 -109.633 -988.114 PRESSAVG: 1288600 621.139 60.8019 178.069 60.8019 377.231 132.184 156.306 128.218 -1012.93 GPRESSAVG: 1288600 613.901 62.9059 172.727 52.2458 373.081 134.313 166.248 136.031 -1009.72 ENERGY: 1288600 6470.0317 12220.1115 5077.2618 256.8445 -113046.9295 966.0383 1.9766 0.0000 35398.5784 -52656.0868 310.1403 -88054.6652 -52462.9541 311.3505 -11981.3719 153.9046 456652.8835 -4.8521 -7.5797 SMD 1288700 -12.0682 -12.0734 0.74185 0 0 -573.261 PRESSURE: 1288700 -12001 81.9105 157.755 81.9105 -11966.4 125.942 133.601 117.714 -13357.7 GPRESSURE: 1288700 340.947 124.158 179.286 -54.8747 106.125 6.39821 194.09 248.032 -1505.51 PRESSAVG: 1288700 633.314 -85.5384 76.0537 -85.5384 553.998 22.7077 54.8944 19.1671 -1154.19 GPRESSAVG: 1288700 639.226 -94.0938 77.3061 -76.9347 548.191 22.6938 63.0065 20.1067 -1155.03 ENERGY: 1288700 6383.8995 12179.4396 5002.7753 254.7396 -112861.9370 930.3304 2.8300 0.0000 35489.8468 -52618.0758 310.9400 -88107.9226 -52423.9189 310.3531 -12441.6973 -352.8122 457386.1666 11.0392 10.7970 SMD 1288800 -11.6974 -11.7287 0.905901 0 0 -584.728 PRESSURE: 1288800 -11300.4 -262.977 278.982 -262.977 -11670.3 67.2503 245.293 65.0745 -12672.9 GPRESSURE: 1288800 919.514 -72.1745 166.025 -31.3163 671.058 -79.8454 138.356 -92.1476 -939.672 PRESSAVG: 1288800 533.426 64.0633 89.1443 64.0633 559.491 119.624 60.4455 114.616 -1076.22 GPRESSAVG: 1288800 536.863 60.021 82.395 59.4836 567.52 112.639 57.886 112.436 -1079.17 ENERGY: 1288800 6443.4565 12409.0277 5009.1165 232.1620 -113260.9416 1215.3854 3.0654 0.0000 35472.2191 -52476.5090 310.7855 -87948.7282 -52293.5329 310.6333 -11881.2054 216.9664 456372.0931 5.5649 8.4047 SMD 1288900 -11.5072 -11.9275 0.822012 0 0 -578.969 PRESSURE: 1288900 -11812.5 392.652 22.014 392.652 -11722.3 86.3449 -2.15839 80.6017 -13510.9 GPRESSURE: 1288900 517.008 247.79 -19.8212 260.181 638.323 -65.883 18.974 -22.7666 -1465.97 PRESSAVG: 1288900 711.478 59.6318 143.073 59.6318 523.855 141.437 110.981 139.036 -1212.55 GPRESSAVG: 1288900 711.679 59.363 153.038 54.7398 521.799 152.199 103.789 135.292 -1213.25 ENERGY: 1288900 6568.0218 12261.1740 5106.5707 251.5812 -113109.3231 1162.4779 3.1290 0.0000 35271.7661 -52484.6024 309.0293 -87756.3686 -52305.5587 311.8187 -12348.5570 -103.5453 455930.9120 7.5951 6.7410 SMD 1289000 -11.8076 -11.8197 0.969566 0 0 -589.291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1289000 -11966 -95.6918 -254.761 -95.6918 -11655.5 166.384 -281.223 164.543 -13699.5 GPRESSURE: 1289000 482.575 -30.3202 -36.6588 81.9922 506.736 -58.6125 -150.347 162.618 -1327.9 PRESSAVG: 1289000 623.566 20.1411 143.916 20.1411 505.352 34.3486 117.962 32.5936 -1126.59 GPRESSAVG: 1289000 619.204 36.5326 145.11 21.7245 494.734 10.4824 126.541 41.1454 -1116.73 TIMING: 1289000 CPU: 29979.7, 0.0233515/step Wall: 29979.7, 0.0233515/step, 30.558 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1289000 6543.1037 12274.0589 5062.2086 248.3296 -113177.0340 1135.0226 2.5122 0.0000 35421.4240 -52490.3743 310.3405 -87911.7983 -52294.6576 311.3530 -12440.3246 -112.8629 456970.8492 0.7751 -0.9315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1289000 WRITING COORDINATES TO DCD FILE AT STEP 1289000 WRITING COORDINATES TO RESTART FILE AT STEP 1289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1289000 FINISHED WRITING RESTART VELOCITIES SMD 1289100 -11.6813 -11.7649 1.04535 0 0 -594.625 PRESSURE: 1289100 -11349.4 178.937 358.543 178.937 -11533.5 56.2604 330.291 52.8675 -13034.8 GPRESSURE: 1289100 812.411 70.5799 230.69 61.8801 502.227 6.93424 102.886 -35.2382 -981.012 PRESSAVG: 1289100 585.984 0.642918 90.6501 0.642917 557.474 82.1201 64.0883 80.6085 -1102.44 GPRESSAVG: 1289100 584.18 -10.7103 90.3051 -1.49548 559.769 93.8684 59.8929 79.3006 -1109.87 ENERGY: 1289100 6398.1828 12244.8523 5036.4216 232.5885 -113066.5028 1098.2547 2.9287 0.0000 35501.7458 -52551.5283 311.0442 -88053.2741 -52358.9859 310.8594 -11972.5606 111.2089 456876.5061 13.6741 11.3604 SMD 1289200 -11.7552 -11.6849 1.16667 0 0 -603.125 PRESSURE: 1289200 -11445.7 -67.864 323.094 -67.864 -11834.4 474.557 297.9 468.869 -12757.4 GPRESSURE: 1289200 486.69 -296.009 247.904 -129.98 285.101 139.641 166.467 376.185 -1058.33 PRESSAVG: 1289200 608.799 -52.4058 249.145 -52.4058 357.436 151.353 219.546 147.121 -1015.71 GPRESSAVG: 1289200 606.111 -56.244 241.612 -54.4526 360.365 152.17 210.126 138.965 -1012.02 ENERGY: 1289200 6480.8567 12205.4929 5087.2887 227.3519 -113072.2701 1114.7308 2.5783 0.0000 35465.4866 -52488.4842 310.7265 -87953.9707 -52293.9838 310.5409 -12012.4927 -95.5120 457204.2192 -16.4923 -15.1817 SMD 1289300 -11.8738 -11.8473 1.49334 0 0 -625.89 PRESSURE: 1289300 -11161.9 -44.0033 151.643 -44.0033 -11474.9 -104.131 136.382 -101.641 -12957.2 GPRESSURE: 1289300 878.691 -34.9995 -27.49 -49.3757 487.839 -101.227 20.9178 12.4115 -1026.22 PRESSAVG: 1289300 645.057 43.7247 145.867 43.7247 444.952 75.8465 125.243 73.3334 -1060.9 GPRESSAVG: 1289300 639.696 52.8097 151.262 45.0848 455.567 83.4024 127.601 83.7494 -1065.09 ENERGY: 1289300 6432.4762 12264.6117 5070.5409 245.5305 -112952.1070 1133.5464 1.5612 0.0000 35326.1154 -52477.7247 309.5055 -87803.8400 -52292.4637 310.8054 -11864.6622 113.4364 457759.8302 9.7015 10.0565 SMD 1289400 -11.829 -12.0381 1.37139 0 0 -617.487 PRESSURE: 1289400 -11298.8 -4.80698 181.789 -4.80698 -11834.9 -56.1227 167.642 -55.8659 -13006.3 GPRESSURE: 1289400 676.691 -12.6507 -60.5732 45.3992 230.144 -62.874 91.6627 -57.6005 -1185.3 PRESSAVG: 1289400 775.247 39.1985 94.5523 39.1985 372.458 91.6216 77.8285 93.5199 -1213.68 GPRESSAVG: 1289400 785.166 39.521 87.1819 34.8514 363.382 83.3629 84.0208 94.7287 -1211.74 ENERGY: 1289400 6479.4159 12325.6349 5031.6638 232.4039 -112962.1511 975.2399 1.4750 0.0000 35323.2590 -52593.0586 309.4804 -87916.3176 -52408.1289 310.2893 -12046.6890 -92.8204 456939.8643 -21.9923 -21.0653 SMD 1289500 -11.7028 -11.8889 1.1777 0 0 -604.099 PRESSURE: 1289500 -11010.7 2.11748 278.643 2.11748 -12483.9 225.197 260.624 222.203 -13467.8 GPRESSURE: 1289500 929.491 225.445 -44.5795 87.0488 359.887 -17.0037 261.282 365.469 -1234.38 PRESSAVG: 1289500 816.128 36.0753 -3.30226 36.0753 340.964 76.039 -20.5277 75.2624 -1110.62 GPRESSAVG: 1289500 815.945 37.495 7.05148 45.5635 346.852 81.0399 -19.8988 64.5986 -1108.02 ENERGY: 1289500 6419.0196 12215.4862 5027.6043 241.1143 -112938.1862 976.9318 1.3228 0.0000 35478.3287 -52578.3785 310.8391 -88056.7072 -52396.5790 310.5350 -12320.8318 18.3340 457164.8829 15.4906 18.2582 SMD 1289600 -11.641 -12.1128 1.42584 0 0 -621.409 PRESSURE: 1289600 -11021.5 269.521 431.84 269.521 -12230.2 424.478 414.789 404.227 -13312.2 GPRESSURE: 1289600 864.225 62.8743 405.094 50.11 311.221 349.703 280.009 232.07 -1172.29 PRESSAVG: 1289600 812.748 3.63228 120.785 3.63228 228.48 59.3636 102.392 48.496 -1056.19 GPRESSAVG: 1289600 805.818 -5.70358 121.28 1.54039 234.456 54.7114 102.626 61.5754 -1057.06 ENERGY: 1289600 6456.6442 12274.7365 5031.7013 256.5801 -113253.4717 1165.5037 2.6435 0.0000 35566.9664 -52498.6960 311.6156 -88065.6623 -52307.7563 311.4902 -12187.9690 1.0509 456878.6400 -4.9880 -5.5944 SMD 1289700 -11.675 -11.8688 1.28333 0 0 -611.577 PRESSURE: 1289700 -11025.8 381.926 -132.654 381.926 -11684.2 -131.254 -157.596 -148.874 -13553.8 GPRESSURE: 1289700 861.32 320.385 -135.822 88.1325 471.329 18.779 -99.5804 -52.034 -1273.98 PRESSAVG: 1289700 750.162 58.7796 62.1413 58.7796 394.035 43.5305 37.1474 25.0174 -1164.46 GPRESSAVG: 1289700 747.959 59.924 63.0188 55.3697 386.384 43.3096 32.0972 27.8669 -1164.16 ENERGY: 1289700 6366.1857 12451.6935 5046.6521 247.2448 -113086.5624 1124.7477 3.2852 0.0000 35270.7950 -52575.9586 309.0208 -87846.7535 -52391.4870 310.6659 -12087.9417 19.5574 456297.7159 -6.7552 -9.9399 SMD 1289800 -11.5473 -11.9518 1.6079 0 0 -634.197 PRESSURE: 1289800 -11004.9 -169.232 651.239 -169.232 -11460.2 45.2118 629.969 18.3445 -13381.5 GPRESSURE: 1289800 1217.41 -15.3723 399.305 -7.44409 706.025 -129.352 395.976 9.23813 -1070.24 PRESSAVG: 1289800 729.311 11.4942 215.946 11.4942 375.416 94.7552 194.902 69.1176 -1112.03 GPRESSAVG: 1289800 736.21 6.80813 200.666 15.0557 373.226 103.197 197.098 60.6533 -1110.26 ENERGY: 1289800 6356.7410 12278.4501 5076.7036 258.2348 -113005.8429 1149.6509 3.9559 0.0000 35317.5660 -52564.5406 309.4305 -87882.1066 -52380.5072 310.5919 -11948.8627 284.3988 455798.4530 -2.4356 -0.2744 SMD 1289900 -12.1022 -11.7647 1.32345 0 0 -614.504 PRESSURE: 1289900 -11332.6 -430.666 76.2824 -430.666 -12308.1 -197.656 57.4496 -226.552 -13814.6 GPRESSURE: 1289900 864.693 -129.73 -36.9981 -420.241 -17.0936 -104.853 -46.5368 -305.949 -1581.66 PRESSAVG: 1289900 673.055 -77.2877 141.788 -77.2877 421.192 13.4774 120.107 -15.2016 -1106.37 GPRESSAVG: 1289900 666.333 -77.1969 162.311 -72.9304 421.888 2.03212 120.456 -12.9404 -1107.8 ENERGY: 1289900 6464.1005 12281.3394 5052.4142 253.3760 -113068.8385 1050.5513 4.2696 0.0000 35314.6499 -52648.1376 309.4050 -87962.7875 -52462.4568 309.9386 -12485.0958 -244.6880 456566.8738 -4.0423 -6.5260 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1290000 -11.6799 -11.7555 1.45365 0 0 -623.619 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1290000 -11923.9 155.893 -259.47 155.893 -11757.5 -223.343 -278.576 -251.164 -12860.1 GPRESSURE: 1290000 808.351 -9.28693 -187.72 -85.1773 549.298 -51.9647 -81.3094 -57.6128 -839.415 PRESSAVG: 1290000 674.514 61.4074 24.2512 61.4074 402.266 88.9515 1.15436 61.429 -1010.59 GPRESSAVG: 1290000 684.572 54.877 16.2803 66.2683 409.718 87.9396 -0.363748 57.9386 -1012.85 TIMING: 1290000 CPU: 30003.2, 0.0234332/step Wall: 30003.2, 0.0234332/step, 30.6585 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290000 6425.1118 12348.4907 5025.9239 224.6640 -113174.3540 1195.1264 4.0830 0.0000 35355.1956 -52595.7587 309.7602 -87950.9543 -52417.2092 310.1521 -12180.4939 172.7447 456692.2268 22.0628 27.1472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1290000 WRITING COORDINATES TO DCD FILE AT STEP 1290000 WRITING COORDINATES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART VELOCITIES SMD 1290100 -11.661 -12.0302 1.42946 0 0 -622.008 PRESSURE: 1290100 -11842.1 23.6302 124.972 23.6302 -11484.4 17.1172 112.65 4.08048 -12817.7 GPRESSURE: 1290100 622.715 28.4503 238.554 -107.719 779.634 56.1143 167.697 213.619 -833.752 PRESSAVG: 1290100 480.73 46.5162 25.0721 46.5162 512.5 5.49655 13.283 -18.6286 -1051.38 GPRESSAVG: 1290100 478.806 66.147 30.9877 25.5462 504.488 18.2726 11.0965 -16.211 -1051.34 ENERGY: 1290100 6407.1840 12331.0173 5056.8754 255.0972 -113320.3540 1570.6177 1.6875 0.0000 35184.3524 -52513.5226 308.2634 -87697.8750 -52334.1390 309.7275 -12048.0570 189.5323 456115.2258 -19.3850 -22.6812 SMD 1290200 -12.2535 -11.8042 1.51505 0 0 -628.024 PRESSURE: 1290200 -11937.5 154.314 -443.913 154.314 -11732.3 196.103 -439.863 178.843 -13326.1 GPRESSURE: 1290200 254.842 128.871 -186.897 166.607 390.715 92.0598 -324.853 -17.4559 -1325.11 PRESSAVG: 1290200 473.108 137.085 39.7361 137.085 530.579 90.2945 36.678 75.2349 -979.905 GPRESSAVG: 1290200 475.254 122.151 38.7035 145.289 525.978 84.8886 39.1069 70.2371 -983.469 ENERGY: 1290200 6462.7754 12262.1081 5071.9104 248.9996 -112948.0470 950.6740 1.5032 0.0000 35401.6370 -52548.4393 310.1671 -87950.0764 -52366.0878 309.8661 -12331.9743 -226.5161 456607.2493 7.9276 5.9208 SMD 1290300 -11.8268 -11.9787 1.04149 0 0 -595.191 PRESSURE: 1290300 -11752.2 -0.275585 9.90711 -0.275585 -11299.1 76.8233 5.26 64.5808 -13320.3 GPRESSURE: 1290300 522.776 -102.694 -84.8326 -61.8099 493.31 -49.0697 84.8962 -34.5444 -1340.55 PRESSAVG: 1290300 481.223 59.3049 -2.87298 59.3049 604.027 67.1492 -2.75057 52.4506 -1126.03 GPRESSAVG: 1290300 472.839 68.8325 -9.64829 59.9235 608.26 67.1954 -3.90537 48.4498 -1120.36 ENERGY: 1290300 6392.5912 12319.3057 5025.1281 247.9731 -113288.2993 1248.7688 1.1043 0.0000 35500.1213 -52553.3067 311.0300 -88053.4280 -52368.6098 310.1463 -12123.8796 -108.1544 456257.3126 -13.5923 -13.0886 SMD 1290400 -11.7482 -11.852 1.26129 0 0 -610.532 PRESSURE: 1290400 -11977 105.943 -25.2725 105.943 -11191.3 -55.0294 -33.3542 -66.1697 -13129.3 GPRESSURE: 1290400 356.87 -17.9815 111.941 4.40894 795.513 -47.6491 -41.0031 -33.9009 -1184.94 PRESSAVG: 1290400 565.994 2.9809 -13.084 2.9809 647.784 39.5373 -20.5816 29.2715 -1232 GPRESSAVG: 1290400 568.018 -8.61765 -9.60605 9.84155 648.612 42.4703 -22.1475 31.7283 -1228.98 ENERGY: 1290400 6398.3891 12456.4911 5074.7990 233.6733 -112868.4773 855.2073 1.1412 0.0000 35334.5781 -52514.1982 309.5796 -87848.7763 -52328.6624 310.9312 -12099.2056 -10.8507 456623.7597 -6.0750 -4.1171 SMD 1290500 -11.4282 -11.904 0.939982 0 0 -588.277 PRESSURE: 1290500 -11484 -11.2661 -219.028 -11.2661 -11785.2 108.331 -234.037 97.0564 -13121.7 GPRESSURE: 1290500 789.784 4.07897 17.4387 -64.5237 279.029 192.577 -58.3823 17.069 -971.726 PRESSAVG: 1290500 440.152 42.2702 -42.9783 42.2702 635.055 -40.1748 -56.029 -50.2606 -1059.51 GPRESSAVG: 1290500 445.059 52.7893 -47.0436 29.241 641.783 -37.6489 -51.4968 -47.9671 -1066.3 ENERGY: 1290500 6411.8521 12272.9412 5055.8907 234.1274 -112985.0116 1087.0394 1.6627 0.0000 35428.5879 -52492.9102 310.4033 -87921.4980 -52309.8385 310.6800 -12130.2938 32.3624 455345.4418 5.2317 6.8486 SMD 1290600 -11.6446 -12.1295 0.694239 0 0 -571.273 PRESSURE: 1290600 -11980.8 102.565 -204.732 102.565 -11578.2 -285.627 -217.762 -298.8 -13173 GPRESSURE: 1290600 546.49 175.389 -40.6268 188.969 243.818 -96.0793 -271.902 -140.707 -897.711 PRESSAVG: 1290600 581.556 80.7385 62.173 80.7385 563.929 65.1773 48.1304 54.0046 -1105.03 GPRESSAVG: 1290600 584.407 82.9811 68.5805 88.691 556.056 51.2128 36.6461 59.4224 -1104.9 ENERGY: 1290600 6463.0990 12256.4965 5084.9857 257.0086 -113246.3037 1280.1167 1.4946 0.0000 35302.2553 -52600.8473 309.2964 -87903.1026 -52418.0941 310.4706 -12243.9788 -35.8008 456059.1586 13.4837 11.8527 SMD 1290700 -11.6686 -12.1187 0.631845 0 0 -567.007 PRESSURE: 1290700 -11403.2 5.06407 -206.748 5.06407 -11325.9 -19.2198 -211.264 -25.2122 -13240 GPRESSURE: 1290700 737.3 -123.513 -80.1021 23.406 656.074 39.1246 -92.0514 151.974 -1118.69 PRESSAVG: 1290700 622.343 31.7067 80.6439 31.7067 546.329 31.8475 72.7182 20.7538 -1258.47 GPRESSAVG: 1290700 622.671 26.1764 84.1408 30.5858 553.75 47.4477 71.9006 12.831 -1260.96 ENERGY: 1290700 6417.6599 12314.5660 5073.5130 252.8968 -113551.5781 1440.3634 0.5704 0.0000 35399.9936 -52652.0150 310.1527 -88052.0086 -52466.1174 310.6334 -11989.7135 91.5602 455957.5413 -29.9325 -28.1800 SMD 1290800 -11.9875 -12.1677 1.08103 0 0 -598.286 PRESSURE: 1290800 -11535.1 193.082 -528.722 193.082 -11437.4 172.061 -532.893 175.979 -13447.2 GPRESSURE: 1290800 495.986 -12.8743 -211.089 -23.4638 328.401 113.369 -253.873 154.4 -1461.36 PRESSAVG: 1290800 629.049 85.689 -59.817 85.689 570.805 78.1767 -66.2174 76.9859 -1161.07 GPRESSAVG: 1290800 623.741 78.4782 -67.5169 79.2888 570.442 67.298 -58.3672 79.8707 -1159.2 ENERGY: 1290800 6502.4075 12326.0995 4958.7158 236.9686 -113218.1052 1109.1275 0.9397 0.0000 35355.1901 -52728.6565 309.7602 -88083.8466 -52538.5184 310.2018 -12139.8878 -212.3257 456177.2118 12.9287 11.6623 SMD 1290900 -11.8824 -12.2084 1.40582 0 0 -620.921 PRESSURE: 1290900 -12445.1 -56.5589 -1.96002 -56.5589 -12936.7 -151.496 -5.26688 -142.922 -14661.9 GPRESSURE: 1290900 -334.478 -68.4134 32.8799 116.736 -498.353 60.1578 256.128 -69.1153 -2203.8 PRESSAVG: 1290900 660.128 -46.5521 -27.0742 -46.5521 482.089 66.4764 -35.5032 72.242 -1093.73 GPRESSAVG: 1290900 665.112 -44.6831 -21.867 -37.4783 481.123 73.4192 -37.4635 63.7685 -1095.41 ENERGY: 1290900 6482.3773 12327.3827 5048.3976 260.6067 -113165.7432 866.0537 0.9315 0.0000 35358.0128 -52821.9808 309.7849 -88179.9937 -52628.3736 310.5386 -13347.8910 -1012.2118 455795.3910 16.1635 16.9409 SMD 1291000 -11.9542 -12.0803 1.25349 0 0 -610.407 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1291000 -11262.2 -109.222 250.117 -109.222 -11671.4 35.5842 229.547 39.9021 -12986.2 GPRESSURE: 1291000 1127.63 -166.158 82.5812 -141.693 581.365 -37.3778 29.7117 97.0843 -784.271 PRESSAVG: 1291000 518.494 21.5835 28.3473 21.5835 633.894 47.1143 18.2539 50.9573 -1166.78 GPRESSAVG: 1291000 521.432 29.7878 23.1361 26.3329 634.994 43.8562 24.5095 65.8637 -1162.66 TIMING: 1291000 CPU: 30026.5, 0.0233075/step Wall: 30026.5, 0.0233075/step, 30.4875 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1291000 6475.3176 12420.3941 5030.6691 232.7313 -113379.9887 1220.5552 1.6941 0.0000 35324.9949 -52673.6325 309.4956 -87998.6274 -52486.7666 309.6109 -11973.2730 308.2402 455919.1414 -4.7966 -2.0791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1291000 WRITING COORDINATES TO DCD FILE AT STEP 1291000 WRITING COORDINATES TO RESTART FILE AT STEP 1291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1291000 FINISHED WRITING RESTART VELOCITIES SMD 1291100 -11.8351 -12.289 1.41172 0 0 -621.47 PRESSURE: 1291100 -11985.3 30.3868 239.612 30.3868 -11662.8 224.481 219.781 224.914 -13182.8 GPRESSURE: 1291100 477.428 -58.4362 46.2567 -35.8395 706.511 244.435 88.3293 113.672 -1094.92 PRESSAVG: 1291100 481.328 29.3543 -68.2959 29.3543 564.271 83.8212 -93.5899 90.8639 -1124.23 GPRESSAVG: 1291100 486.142 25.6565 -71.5994 21.9545 562.783 78.2457 -102.766 85.4253 -1132.2 ENERGY: 1291100 6474.2005 12277.0342 4985.0100 249.2930 -113034.8678 1158.7639 2.4625 0.0000 35232.2458 -52655.8579 308.6830 -87888.1037 -52471.2747 310.2823 -12276.9993 29.6717 457615.2029 -26.2111 -27.7595 SMD 1291200 -12.1095 -12.0957 1.57659 0 0 -632.995 PRESSURE: 1291200 -11475.8 121.84 -315.848 121.84 -11663.7 276.189 -340.512 283.391 -12436.9 GPRESSURE: 1291200 648.177 -40.0131 -224.384 41.7421 796.733 191.215 -209.673 248.473 -407.055 PRESSAVG: 1291200 628.996 127.204 40.4848 127.204 559.404 92.3604 14.4756 98.1659 -1178.32 GPRESSAVG: 1291200 622.894 129.59 56.2469 120.366 557.494 100.812 8.88206 85.9718 -1169.85 ENERGY: 1291200 6467.1916 12328.7403 5050.0215 249.8072 -113145.1583 1123.4877 2.6788 0.0000 35203.9267 -52719.3046 308.4349 -87923.2313 -52541.9511 309.8336 -11858.7746 345.9518 456644.6299 3.3608 3.5135 SMD 1291300 -11.7908 -12.1744 1.48668 0 0 -626.817 PRESSURE: 1291300 -12343.7 113.46 -355.732 113.46 -11793.3 -232.972 -368.179 -237.168 -13324.5 GPRESSURE: 1291300 -98.6959 -116.011 -148.322 105.897 355.708 -185.45 -222.516 -18.7795 -1522.28 PRESSAVG: 1291300 570.981 -70.0248 -69.3809 -70.0248 655.555 50.6315 -89.6281 49.7555 -1158.18 GPRESSAVG: 1291300 560.237 -74.1061 -81.5173 -63.2199 647.765 48.1145 -71.0996 67.2596 -1161.4 ENERGY: 1291300 6428.8443 12243.8728 5030.4213 255.8546 -113141.7174 938.7767 1.5359 0.0000 35466.4334 -52775.9783 310.7348 -88242.4117 -52588.1214 310.4201 -12487.1355 -421.7554 457724.4499 22.7860 15.5345 SMD 1291400 -12.0076 -12.0826 1.43732 0 0 -623.457 PRESSURE: 1291400 -11569 94.3594 -278.61 94.3594 -11250.2 20.3322 -292.161 19.2083 -12457.2 GPRESSURE: 1291400 357.523 -189.381 -137.97 38.5706 984.521 116.519 57.8403 49.9587 -773.408 PRESSAVG: 1291400 523.064 -48.9573 16.7662 -48.9573 708.793 -69.7011 2.54347 -71.4857 -1190.99 GPRESSAVG: 1291400 532.027 -52.7743 17.0213 -45.1863 717.294 -73.3453 -10.6327 -67.7951 -1195.98 ENERGY: 1291400 6412.7244 12122.9674 5010.2921 253.8425 -113078.9237 1093.7394 0.9959 0.0000 35451.2731 -52733.0889 310.6020 -88184.3620 -52543.8926 310.0673 -11758.7892 189.5453 455753.0200 13.6223 17.7796 SMD 1291500 -11.6444 -11.7702 0.798492 0 0 -579.142 PRESSURE: 1291500 -11494.9 139.401 -562.904 139.401 -11690.4 -341.369 -590.75 -340.947 -13230.8 GPRESSURE: 1291500 424.62 48.5798 -452.835 142.822 209.99 -227.616 -398.536 -295.334 -1165.24 PRESSAVG: 1291500 555.139 36.1679 -51.9125 36.1679 551.975 -129.05 -73.4858 -130.041 -1101.7 GPRESSAVG: 1291500 552.589 35.7169 -49.5827 26.9473 547.289 -122.527 -69.6264 -133.97 -1099.4 ENERGY: 1291500 6410.6251 12312.2321 5034.2077 265.2324 -113169.0469 1128.7892 2.1987 0.0000 35254.7150 -52761.0467 308.8799 -88015.7617 -52578.2293 309.2969 -12138.7015 -176.8752 455223.0289 1.8037 0.1595 SMD 1291600 -12.0709 -11.8276 1.24162 0 0 -609.999 PRESSURE: 1291600 -11426 -142.814 192.109 -142.814 -11450.8 -178.193 175.59 -183.598 -13501.2 GPRESSURE: 1291600 543.336 -253.327 -63.6491 -26.4727 501.835 -111.499 -63.9652 -245.682 -1325.27 PRESSAVG: 1291600 642.44 -20.4129 -15.2073 -20.4129 467.119 -44.5833 -40.2747 -48.1724 -1123.49 GPRESSAVG: 1291600 645.189 -15.2204 -16.8137 -11.8366 465.808 -40.3688 -47.3 -47.2279 -1117.48 ENERGY: 1291600 6369.2659 12351.9613 5036.5820 236.5782 -113214.6615 1137.1038 1.0990 0.0000 35213.8205 -52868.2507 308.5216 -88082.0712 -52675.1501 309.7225 -12125.9906 -93.3679 456026.0124 -4.6437 -2.1610 SMD 1291700 -11.605 -12.082 1.1342 0 0 -602.605 PRESSURE: 1291700 -11348.6 -332.06 -73.7565 -332.06 -11742.3 -87.6696 -84.1271 -110.48 -13524.6 GPRESSURE: 1291700 631.12 -76.8248 84.8826 -239.684 334.667 -74.0785 34.0762 5.78588 -1441.45 PRESSAVG: 1291700 643.987 -105.832 69.1106 -105.832 568.321 25.3825 54.2405 13.0483 -1158.69 GPRESSAVG: 1291700 653.357 -103.653 72.143 -105.522 574.347 22.2119 53.1688 9.78028 -1158.71 ENERGY: 1291700 6475.1800 12206.2099 4983.4085 242.9275 -113056.9976 985.7447 1.9566 0.0000 35297.5248 -52864.0457 309.2550 -88161.5705 -52676.0537 309.6833 -12205.1660 -158.5534 456534.7697 17.8715 22.9977 SMD 1291800 -11.859 -11.7588 1.76058 0 0 -646.195 PRESSURE: 1291800 -11818.8 -203.77 188.204 -203.77 -11061.1 319.006 176.152 312.642 -13601.6 GPRESSURE: 1291800 499.101 28.5689 159.369 41.3812 987.277 217.359 142.06 94.992 -1281.41 PRESSAVG: 1291800 577.321 -24.6179 -55.6846 -24.6179 601.301 55.3966 -70.755 39.3306 -1230.98 GPRESSAVG: 1291800 563.34 -29.6497 -52.0229 -36.5581 613.624 50.5149 -72.6886 42.0722 -1234.81 ENERGY: 1291800 6394.5752 12218.5714 4981.4777 242.0695 -113168.3052 1181.4733 1.0819 0.0000 35272.1472 -52876.9089 309.0326 -88149.0561 -52687.6159 309.7735 -12160.5006 68.3232 456960.5350 -17.4523 -19.2808 SMD 1291900 -11.5776 -12.0175 1.41673 0 0 -622.374 PRESSURE: 1291900 -11653.4 -156.353 178.747 -156.353 -11494.2 -11.9571 170.196 -25.8073 -12988.7 GPRESSURE: 1291900 1234.03 -110.963 106.555 73.4552 824.691 15.7158 83.2812 -144.151 -647.117 PRESSAVG: 1291900 611.941 -64.8422 -44.8089 -64.8422 568.969 -42.1253 -56.4655 -51.6495 -1213.71 GPRESSAVG: 1291900 623.695 -59.2669 -46.1369 -40.0886 549.596 -30.4615 -49.1261 -54.8039 -1211.32 ENERGY: 1291900 6455.4511 12163.0461 5013.6693 252.7552 -113495.6537 1488.8116 1.0727 0.0000 35137.5502 -52983.2975 307.8534 -88120.8477 -52795.5430 308.2603 -12045.4060 470.5331 455627.1338 -10.9350 -12.6767 SMD 1292000 -12.0303 -11.8592 1.41398 0 0 -622.253 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1292000 -11789.2 35.4982 514.431 35.4982 -11737 -206.424 499.081 -222.21 -13332.9 GPRESSURE: 1292000 527.744 23.1443 396.152 -101.255 705.765 -75.1693 425.896 -84.7311 -1368.3 PRESSAVG: 1292000 666.395 -46.3512 49.8075 -46.3512 463.934 -51.3929 36.3071 -64.978 -1130.14 GPRESSAVG: 1292000 658.132 -47.256 45.4074 -65.9582 465.017 -58.0032 33.3586 -66.61 -1132.41 TIMING: 1292000 CPU: 30049.8, 0.0233805/step Wall: 30049.8, 0.0233805/step, 30.5765 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1292000 6406.6872 12279.4355 5032.0219 252.5109 -113512.3429 1309.7148 1.8815 0.0000 35285.9891 -52944.1020 309.1539 -88230.0911 -52753.5274 309.1222 -12286.3485 -44.9303 455775.9786 0.0615 -3.0872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1292000 WRITING COORDINATES TO DCD FILE AT STEP 1292000 WRITING COORDINATES TO RESTART FILE AT STEP 1292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1292000 FINISHED WRITING RESTART VELOCITIES SMD 1292100 -11.7013 -11.9221 0.996083 0 0 -593.287 PRESSURE: 1292100 -11614.5 -171.979 -2.54418 -171.979 -12035.7 -125.811 -18.4651 -139.55 -13436.5 GPRESSURE: 1292100 488.024 16.6909 225.715 80.7538 243.956 181.816 98.8704 -61.8892 -1519.79 PRESSAVG: 1292100 625.591 -66.0111 22.9206 -66.0111 472.407 -40.0467 4.04543 -56.0637 -1113.37 GPRESSAVG: 1292100 616.554 -67.8372 19.9307 -59.7841 481.498 -36.9706 10.8093 -46.9169 -1115.88 ENERGY: 1292100 6454.0692 12171.4437 5001.5373 264.2429 -113275.8168 1238.0319 1.4201 0.0000 35115.0605 -53030.0112 307.6563 -88145.0718 -52841.6306 309.1289 -12362.1958 -262.6029 456002.0131 -5.1234 -5.9413 SMD 1292200 -11.8556 -12.0206 1.03378 0 0 -595.975 PRESSURE: 1292200 -11874.7 -296.706 -300.119 -296.706 -11983.5 -377.29 -312.297 -391.88 -13157.4 GPRESSURE: 1292200 376.149 -81.4574 -127.483 -18.4183 -55.8202 -113.923 -160.469 -109.091 -1211.47 PRESSAVG: 1292200 627.71 -74.5249 -0.216209 -74.5249 479.565 -117.762 -13.5188 -130.987 -987.317 GPRESSAVG: 1292200 635.138 -70.4754 5.79274 -79.0117 470.356 -115.547 -19.7988 -141.313 -978.986 ENERGY: 1292200 6384.5621 12216.4055 5018.1386 251.4269 -113039.3785 980.9708 1.4558 0.0000 35201.3286 -52985.0902 308.4121 -88186.4188 -52797.4844 308.7237 -12338.5296 -297.0479 456131.6520 39.9857 42.1692 LDB: ============= START OF LOAD BALANCING ============== 30098.9 LDB: ============== END OF LOAD BALANCING =============== 30098.9 SMD 1292300 -12.1745 -11.5196 0.652992 0 0 -569.588 PRESSURE: 1292300 -11359.8 -183.475 349.346 -183.475 -11599 42 326.111 23.9831 -13426.7 GPRESSURE: 1292300 871.134 3.95745 232.205 -22.9062 633.771 109.677 210.553 130.153 -1424.26 PRESSAVG: 1292300 632.455 -146.698 -45.7344 -146.698 456.157 -201.575 -63.2174 -216.995 -1168.28 GPRESSAVG: 1292300 645.129 -154.665 -50.3051 -140.118 456.03 -206.154 -66.6433 -213.861 -1175.38 ENERGY: 1292300 6347.0332 12115.7148 5035.8303 272.1715 -113270.8495 1305.5585 3.0064 0.0000 35285.6600 -52905.8746 309.1510 -88191.5346 -52722.8442 309.1672 -12128.5215 26.8821 456461.0579 -26.5568 -24.7419 LDB: ============= START OF LOAD BALANCING ============== 30101.2 LDB: TIME 30101.3 LOAD: AVG 1.55358 MAX 1.59813 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27001 LDB: TIME 30101.3 LOAD: AVG 1.55358 MAX 1.59813 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27001 LDB: ============== END OF LOAD BALANCING =============== 30101.3 SMD 1292400 -12.277 -11.6683 0.958264 0 0 -590.868 PRESSURE: 1292400 -11478.6 -38.6739 322.981 -38.6739 -11524.4 -313.759 315.74 -321.72 -13341.9 GPRESSURE: 1292400 589.688 67.1224 211.438 155.931 710.074 -83.7799 132.137 10.0524 -1398.4 PRESSAVG: 1292400 757.374 -11.9257 22.7511 -11.9257 539.874 -77.2089 4.78871 -87.8881 -1267.97 GPRESSAVG: 1292400 743.374 -10.4087 20.9745 -20.9818 539.584 -80.1573 10.5395 -83.4115 -1258.16 ENERGY: 1292400 6362.3654 12123.4975 4975.5592 247.1371 -112969.8685 1105.4212 1.4717 0.0000 35245.1769 -52909.2394 308.7963 -88154.4164 -52720.0871 308.1646 -12115.0043 -32.8812 457013.9253 9.7582 8.2667 SMD 1292500 -12.1765 -11.6629 1.01893 0 0 -595.152 PRESSURE: 1292500 -11455.9 -144.954 246.4 -144.954 -11199.7 -35.0618 234.102 -42.3376 -13559.1 GPRESSURE: 1292500 784.943 -188.311 251.026 -204.714 863.566 91.0822 153.031 -29.664 -1463.7 PRESSAVG: 1292500 687.418 -54.7686 105.132 -54.7686 576.92 -124.723 100.383 -129.749 -1195.4 GPRESSAVG: 1292500 687.499 -60.1112 112.408 -52.7329 580.194 -118.261 96.1152 -142.038 -1196.96 ENERGY: 1292500 6431.3122 12233.1649 4982.1595 254.3269 -113274.9460 1177.8463 2.2569 0.0000 35369.6684 -52824.2110 309.8870 -88193.8793 -52638.3381 309.7737 -12071.5474 61.6023 456458.7379 22.9807 23.5792 SMD 1292600 -11.9008 -11.9954 1.07951 0 0 -599.431 PRESSURE: 1292600 -11791 -325.904 -28.6857 -325.904 -11335.2 -399.987 -56.1684 -415.474 -13448.9 GPRESSURE: 1292600 489.986 -245.661 -127.751 -376.147 664.309 -324.453 60.3961 -365.362 -1268.74 PRESSAVG: 1292600 589.505 -39.5338 -117.071 -39.5338 651.63 -106.131 -135.094 -116.093 -1250.06 GPRESSAVG: 1292600 596.76 -42.9403 -117.475 -36.6285 650.991 -117.311 -137.349 -126.522 -1248.84 ENERGY: 1292600 6459.4815 12159.2215 5030.4364 259.0896 -113335.2456 1299.9281 4.0888 0.0000 35324.4617 -52798.5379 309.4910 -88122.9997 -52604.3826 310.2460 -12191.6908 -38.1482 456804.3550 -2.9741 -0.3644 SMD 1292700 -11.8544 -12.0325 1.27141 0 0 -612.833 PRESSURE: 1292700 -11720.2 -113.286 55.7845 -113.286 -12020.4 -143.564 35.1161 -158.674 -13476.8 GPRESSURE: 1292700 502.089 30.8785 -124.416 -46.3343 155.154 1.99098 2.22791 -49.9832 -1567.97 PRESSAVG: 1292700 634.415 13.8715 -6.16071 13.8715 618.343 -96.589 -30.1793 -116.193 -1213.59 GPRESSAVG: 1292700 631.205 19.7061 -20.0884 10.9746 617.953 -95.2707 -21.0702 -94.9854 -1221.06 ENERGY: 1292700 6507.7387 12218.9768 5026.9552 248.8251 -113239.2085 1224.1147 2.8920 0.0000 35238.1146 -52771.5914 308.7344 -88009.7060 -52590.0506 310.6675 -12405.7982 -303.5754 456916.8074 13.0549 9.3652 SMD 1292800 -11.7943 -11.9557 1.44097 0 0 -624.684 PRESSURE: 1292800 -10733.3 -129.412 -178.68 -129.412 -11488.5 -399.167 -208.575 -402.615 -12999 GPRESSURE: 1292800 1281.01 -120.395 29.8191 -151.275 528.195 -181.49 -52.6739 -152.675 -765.75 PRESSAVG: 1292800 686.477 -50.3297 -53.1835 -50.3297 556.983 -24.0715 -79.9331 -33.2292 -1245.09 GPRESSAVG: 1292800 683.244 -46.1661 -39.4981 -61.0523 558.366 -20.2301 -84.4158 -35.2568 -1238.35 ENERGY: 1292800 6378.3320 12135.4284 4990.5011 250.4650 -113250.8966 1396.8743 2.4676 0.0000 35202.3726 -52894.4555 308.4213 -88096.8281 -52710.5158 309.8412 -11740.2568 347.8192 456307.7445 -0.5437 1.0848 SMD 1292900 -11.596 -11.8553 1.15299 0 0 -604.745 PRESSURE: 1292900 -11586 -141.937 -227.755 -141.937 -11532.6 -57.9772 -253.777 -52.5318 -13727 GPRESSURE: 1292900 450.09 -257.504 -45.0603 -46.0025 456.065 -21.3077 -3.58144 50.6889 -1672.14 PRESSAVG: 1292900 602.299 -100.642 92.1759 -100.642 584.872 -78.5701 65.7907 -75.6216 -1153.31 GPRESSAVG: 1292900 603.614 -97.626 85.4256 -91.1102 581.046 -81.9352 68.5238 -69.292 -1151.33 ENERGY: 1292900 6397.2248 12238.8533 5021.0516 252.4536 -112972.8869 1113.6192 2.2510 0.0000 35123.9388 -52823.4945 307.7341 -87947.4333 -52643.9692 308.7101 -12281.8809 -255.3280 456813.6538 11.2883 11.1092 SMD 1293000 -11.8309 -11.883 1.35229 0 0 -618.661 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1293000 -11739.4 -62.4104 12.1229 -62.4104 -11649.9 108.926 -20.8601 103.729 -13692.7 GPRESSURE: 1293000 525.108 -197.244 37.358 -80.3796 292.56 298.432 -209.098 53.6232 -1415.63 PRESSAVG: 1293000 574.536 -15.5281 66.3861 -15.5281 605.289 -32.234 41.0061 -35.57 -1103.42 GPRESSAVG: 1293000 577.668 -18.4811 65.3786 -9.35332 601.296 -30.6912 34.1697 -47.8935 -1105.63 TIMING: 1293000 CPU: 30073.3, 0.0234264/step Wall: 30073.3, 0.0234264/step, 30.63 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1293000 6435.2215 12156.4878 4994.3397 263.1534 -113062.9786 1112.3977 3.9724 0.0000 35346.0839 -52751.3222 309.6804 -88097.4061 -52569.0657 309.2625 -12360.6520 -199.3192 456292.9636 25.4678 24.4450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1293000 WRITING COORDINATES TO DCD FILE AT STEP 1293000 WRITING COORDINATES TO RESTART FILE AT STEP 1293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1293000 FINISHED WRITING RESTART VELOCITIES SMD 1293100 -11.6994 -11.8699 1.74563 0 0 -646.059 PRESSURE: 1293100 -11285.9 50.2801 212.208 50.2801 -11266.3 -217.749 180.751 -233.648 -12796.9 GPRESSURE: 1293100 811.106 244.341 139.208 109.483 709.051 -120.368 132.198 -166.316 -554.531 PRESSAVG: 1293100 611.295 1.33259 70.9141 1.33259 583.026 -86.2861 39.3277 -98.2534 -1142.75 GPRESSAVG: 1293100 614.182 -1.00767 70.7328 11.448 588.612 -84.3857 38.5435 -92.449 -1146 ENERGY: 1293100 6300.1122 12352.1998 5015.7264 251.7472 -113056.7718 1206.9450 4.4105 0.0000 35144.9795 -52780.6512 307.9185 -87925.6308 -52587.6530 309.8133 -11783.0233 321.8752 456297.2031 17.1893 18.9324 SMD 1293200 -11.7387 -12.0205 1.64507 0 0 -639.142 PRESSURE: 1293200 -11638.9 -343.693 344.366 -343.693 -11659.3 -287.718 310.739 -306.361 -13041.3 GPRESSURE: 1293200 609.484 12.8377 184.015 -138.692 494.514 -143.349 45.4634 -37.8251 -773.888 PRESSAVG: 1293200 653.412 -62.102 -42.689 -62.102 446.882 -107.203 -74.9652 -126.856 -1126.36 GPRESSAVG: 1293200 647.71 -53.965 -50.7104 -70.779 453.239 -117.653 -65.1717 -130.714 -1124.95 ENERGY: 1293200 6480.3215 12244.0800 5024.1077 249.5976 -113175.5016 1227.1028 4.0791 0.0000 35129.2987 -52816.9142 307.7811 -87946.2129 -52637.1666 309.2989 -12113.1676 110.0370 455856.3914 -8.6905 -8.0007 SMD 1293300 -12.0468 -11.8483 1.47836 0 0 -627.629 PRESSURE: 1293300 -11160.8 -568.321 -204.243 -568.321 -10735.7 -268.716 -231.355 -276.932 -13141.2 GPRESSURE: 1293300 965.325 -117.279 -179.372 -65.7847 1286.04 -172.792 -234.925 -68.9775 -937.36 PRESSAVG: 1293300 558.762 -121.9 -2.18628 -121.9 602.3 -257.117 -30.5906 -273.769 -1205.17 GPRESSAVG: 1293300 559.322 -118.4 9.43242 -133.462 600.401 -250.163 -36.689 -271.337 -1201.69 ENERGY: 1293300 6459.6915 12377.2174 4956.9318 238.1618 -113317.3611 1305.8431 2.4235 0.0000 35182.5082 -52794.5838 308.2473 -87977.0920 -52612.4022 309.6440 -11679.2704 438.0032 455140.0417 -14.7039 -13.9889 SMD 1293400 -11.6157 -11.941 1.3986 0 0 -622.156 PRESSURE: 1293400 -11311 -355.124 -551.592 -355.124 -11801.8 -114.611 -570.33 -126.166 -13408.1 GPRESSURE: 1293400 604.109 -240.574 -349.778 -81.9263 389.852 -149.999 -452.732 -50.253 -1176.61 PRESSAVG: 1293400 639.703 -113.287 -109.818 -113.287 544.137 -66.1702 -133.516 -77.3126 -1123.13 GPRESSAVG: 1293400 647.866 -120.413 -112.299 -108.641 537.378 -65.4641 -131.296 -77.3465 -1122.47 ENERGY: 1293400 6373.7367 12361.3915 5007.4515 240.3743 -113115.9409 1049.6142 1.8529 0.0000 35307.1921 -52774.3277 309.3397 -88081.5198 -52583.3753 309.6317 -12173.6085 -60.8841 456249.8711 20.2366 20.9261 SMD 1293500 -11.9819 -11.8737 1.12393 0 0 -603.142 PRESSURE: 1293500 -11684 -170.023 -251.075 -170.023 -11648.2 -136.981 -265.165 -154.141 -13381.3 GPRESSURE: 1293500 437.343 -17.8576 124.007 -15.5306 437.038 -15.6124 -176.166 -83.6808 -1285.19 PRESSAVG: 1293500 563.242 -44.1902 -128.869 -44.1902 517.325 -67.9051 -142.941 -81.8548 -1191.73 GPRESSAVG: 1293500 561.056 -44.1861 -117.792 -35.0315 521.644 -69.1193 -143.751 -79.4906 -1197.44 ENERGY: 1293500 6405.9383 12236.9088 5000.0379 232.3574 -113188.6653 1184.2001 2.3776 0.0000 35401.3319 -52725.5133 310.1645 -88126.8452 -52535.1619 310.0248 -12237.8325 -136.9360 456411.4854 -37.0558 -38.2466 SMD 1293600 -11.7912 -11.9561 1.35814 0 0 -619.484 PRESSURE: 1293600 -11146.9 -199.558 -361.703 -199.558 -11048.8 307.959 -371.686 295.941 -13043.4 GPRESSURE: 1293600 1039.01 53.5645 -66.4514 3.06676 1191.95 38.7728 -105.4 202.386 -726.933 PRESSAVG: 1293600 559.865 -81.8481 -77.2119 -81.8481 676.837 -125.808 -89.3973 -138.292 -1251.06 GPRESSAVG: 1293600 551.591 -83.7146 -84.5478 -82.7156 672.097 -125.268 -81.0048 -139.954 -1244.15 ENERGY: 1293600 6431.5658 12308.1863 4996.3221 254.5642 -113351.5197 1329.0018 1.6978 0.0000 35209.8543 -52820.3275 308.4868 -88030.1818 -52636.5263 309.7651 -11746.3564 501.3447 455997.5021 -4.7872 -6.8217 SMD 1293700 -11.5812 -11.804 1.16144 0 0 -605.888 PRESSURE: 1293700 -11738.1 -320.168 -75.8014 -320.168 -11395.3 18.5727 -100.352 3.2185 -13616.9 GPRESSURE: 1293700 318.65 -102.203 155.175 107.269 605.339 143.745 27.0338 37.4646 -1440.46 PRESSAVG: 1293700 468.999 -149.569 56.6079 -149.569 684.911 -82.3405 39.5014 -99.6474 -1101.19 GPRESSAVG: 1293700 467.81 -136.897 53.9782 -155.954 688.428 -85.6816 30.831 -89.7087 -1099.98 ENERGY: 1293700 6447.6089 12287.9302 5033.5811 263.1587 -112982.4783 957.3692 3.1016 0.0000 35147.3767 -52842.3519 307.9395 -87989.7286 -52665.2028 310.0828 -12250.1071 -172.1582 457657.2066 17.5733 18.7544 SMD 1293800 -11.7197 -12.1173 1.12291 0 0 -603.28 PRESSURE: 1293800 -12162.6 -494.895 46.0999 -494.895 -11638.8 -175.576 23.057 -187.855 -13639.2 GPRESSURE: 1293800 157.425 -214.374 1.1483 -271.126 314.742 -99.716 1.42965 -155.275 -1492.06 PRESSAVG: 1293800 538.048 -46.8247 -46.4395 -46.8247 598.322 -129.675 -72.5898 -143.655 -1106.95 GPRESSAVG: 1293800 535.673 -65.894 -48.9443 -43.6312 599.609 -124.811 -68.5211 -165.834 -1113.4 ENERGY: 1293800 6581.1214 12240.5399 5022.4309 257.5412 -113159.0841 1220.6901 2.2522 0.0000 35054.4445 -52780.0639 307.1252 -87834.5085 -52601.9697 310.1962 -12480.1959 -339.9628 458119.3983 9.8068 7.2928 SMD 1293900 -11.6734 -12.2014 1.16084 0 0 -605.985 PRESSURE: 1293900 -11363.6 5.14499 328.621 5.14499 -11462.9 -125.874 307.015 -142.19 -13531.5 GPRESSURE: 1293900 804.528 -100.671 228.361 21.2257 712.961 -83.7658 257.2 -129.728 -1085.85 PRESSAVG: 1293900 621.521 -90.1306 115.495 -90.1306 571.338 -94.5054 91.0079 -107.216 -1178.88 GPRESSAVG: 1293900 617.194 -80.7036 132.429 -91.4163 573.04 -101.043 75.8438 -96.7428 -1175.44 ENERGY: 1293900 6457.0019 12254.0297 4983.8087 234.5391 -113304.5594 1377.3923 2.4685 0.0000 35216.3480 -52778.9712 308.5437 -87995.3192 -52595.1460 308.8908 -12119.3389 143.8788 457594.0062 4.6603 4.9304 SMD 1294000 -11.6375 -12.0234 1.1034 0 0 -602.064 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1294000 -11106 -422.666 170.98 -422.666 -11620 14.0098 152.793 2.00885 -13314 GPRESSURE: 1294000 654.148 -162.271 -36.9788 -153.3 498.774 40.2266 185.32 -94.6609 -997.36 PRESSAVG: 1294000 666.966 -70.524 62.242 -70.524 534.618 -68.616 37.9147 -84.0917 -1215.87 GPRESSAVG: 1294000 676.26 -71.2205 40.1615 -72.561 545.79 -71.4596 41.394 -87.2737 -1218.83 TIMING: 1294000 CPU: 30096.7, 0.0234445/step Wall: 30096.7, 0.0234445/step, 30.6472 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1294000 6340.4126 12306.5947 4982.5972 249.6835 -113139.6778 1293.3946 2.1287 0.0000 35000.6620 -52964.2045 306.6540 -87964.8665 -52775.6768 308.3932 -12013.3407 51.8540 457184.1513 -4.7632 1.0744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1294000 WRITING COORDINATES TO DCD FILE AT STEP 1294000 WRITING COORDINATES TO RESTART FILE AT STEP 1294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1294000 FINISHED WRITING RESTART VELOCITIES SMD 1294100 -11.8627 -11.9927 1.19002 0 0 -608.151 PRESSURE: 1294100 -11028.1 -276.591 232.957 -276.591 -11581.9 -75.6793 213.622 -94.3476 -13291.1 GPRESSURE: 1294100 754.001 -184.727 144.233 -152.244 336.741 -132.445 78.4579 -14.8477 -1127.87 PRESSAVG: 1294100 677.568 -86.8343 9.96756 -86.8343 560.477 -35.7381 -7.58412 -48.9045 -1200.44 GPRESSAVG: 1294100 681.253 -94.1577 25.6952 -83.2101 546.457 -34.2233 -1.09612 -49.9301 -1192.25 ENERGY: 1294100 6346.5846 12262.8760 5012.9074 252.4819 -113203.0396 1087.2876 3.6697 0.0000 35273.7467 -52963.4857 309.0466 -88237.2324 -52773.3886 308.8129 -11967.0334 -12.3768 456510.8476 12.5363 11.8206 SMD 1294200 -12.0167 -11.8627 1.28797 0 0 -615.026 PRESSURE: 1294200 -11230.7 137.116 173.349 137.116 -11741 -144.73 154.503 -153.102 -13037.4 GPRESSURE: 1294200 700.74 97.4761 195.476 -37.0058 373.812 57.1603 174.811 -8.86777 -1070.68 PRESSAVG: 1294200 700.69 -45.4085 59.7915 -45.4085 549.676 -91.4822 41.6371 -104.909 -1268.16 GPRESSAVG: 1294200 697.277 -27.9491 49.8747 -56.3203 547.645 -77.99 49.228 -98.2685 -1278.06 ENERGY: 1294200 6453.6354 12296.4274 4958.3470 238.0840 -113591.0451 1242.1338 1.9642 0.0000 35422.7769 -52977.6764 310.3523 -88400.4533 -52794.2901 309.4955 -12003.0313 1.2908 456586.0787 -5.9306 -11.0476 SMD 1294300 -12.0195 -11.5307 1.15716 0 0 -606.007 PRESSURE: 1294300 -11832.2 152.936 48.2608 152.936 -11722.3 -75.9007 34.3462 -95.654 -13159 GPRESSURE: 1294300 421.383 28.0172 165.054 222.459 296.658 82.2018 166.673 68.2554 -1425.36 PRESSAVG: 1294300 691.66 -23.9601 68.7829 -23.9601 483.458 -40.6633 53.3156 -56.7576 -1222.79 GPRESSAVG: 1294300 692.44 -26.0745 74.6453 -24.5808 491.101 -46.9038 53.2647 -57.7541 -1222.31 ENERGY: 1294300 6382.5085 12133.6444 4968.8134 241.7344 -113246.4477 1092.9043 2.5799 0.0000 35399.8960 -53024.3667 310.1519 -88424.2627 -52839.2997 309.4977 -12237.8479 -235.7717 457109.5340 -15.8889 -12.9239 SMD 1294400 -11.7859 -11.893 0.76616 0 0 -578.91 PRESSURE: 1294400 -11423.1 -157.981 -236.942 -157.981 -11302 -285.417 -253.747 -306.151 -13085.9 GPRESSURE: 1294400 565.261 -46.7809 -37.7758 -14.6496 512.932 -248.292 -92.9779 -165.274 -1423.32 PRESSAVG: 1294400 653.88 -28.0669 163.189 -28.0669 484.132 11.7495 147.336 -7.94176 -1180.12 GPRESSAVG: 1294400 661.87 -31.4039 170.922 -15.3337 482.623 0.939693 138.875 -7.98445 -1179.3 ENERGY: 1294400 6318.9266 12205.6477 4998.2722 229.4091 -113304.9588 1068.7318 2.7381 0.0000 35423.8346 -53057.3988 310.3616 -88481.2334 -52860.7649 309.0036 -11936.9796 -115.0438 456610.8942 -14.0352 -11.6029 SMD 1294500 -11.6512 -11.669 1.27578 0 0 -614.387 PRESSURE: 1294500 -11840.6 162.4 58.6881 162.4 -11541.3 46.6288 40.8125 25.0819 -13395.4 GPRESSURE: 1294500 542.731 -58.2371 152.951 41.4427 593.098 -45.5279 9.24737 52.5657 -1073.49 PRESSAVG: 1294500 751.459 28.941 98.5395 28.941 504.317 22.6486 82.6622 -0.404283 -1261.48 GPRESSAVG: 1294500 749.695 20.5691 94.0357 25.1655 501.934 33.6668 88.1104 -16.2393 -1251.22 ENERGY: 1294500 6389.1247 12264.4264 5038.3966 250.8590 -113552.1080 1255.7061 3.5437 0.0000 35268.6309 -53081.4205 309.0018 -88350.0514 -52894.1382 309.4499 -12259.1279 20.7813 456032.5411 -1.9022 0.1369 SMD 1294600 -11.4614 -12.1624 1.05578 0 0 -599.172 PRESSURE: 1294600 -11991.4 152.432 -171.265 152.432 -11900.1 143.425 -183.203 134.134 -14031.4 GPRESSURE: 1294600 238.629 134.259 170.895 118.038 180.606 99.8564 -26.4328 24.8978 -1671.98 PRESSAVG: 1294600 681.189 -32.54 69.2521 -32.54 536.605 -40.669 48.5568 -54.248 -1185.81 GPRESSAVG: 1294600 683.876 -30.9493 63.6904 -39.3679 542.627 -43.0782 43.3913 -35.6626 -1191.29 ENERGY: 1294600 6494.5021 12470.2428 4986.2620 247.9318 -113361.6957 1062.1636 1.4662 0.0000 34990.1717 -53108.9554 306.5621 -88099.1272 -52927.6792 308.8941 -12640.9684 -417.5808 455294.7942 10.6614 11.7364 SMD 1294700 -11.7491 -11.7098 0.761832 0 0 -578.818 PRESSURE: 1294700 -10981.1 -407.979 -369.688 -407.979 -11339.9 147.862 -390.283 134.957 -13505.3 GPRESSURE: 1294700 1255.8 -331.17 -126.145 -332.913 826.753 29.2774 -78.7011 99.087 -1204.15 PRESSAVG: 1294700 694.192 -41.9089 63.9328 -41.9089 434.724 -35.8338 46.5 -42.5064 -1208.19 GPRESSAVG: 1294700 690.692 -39.2952 69.9185 -40.2419 434.292 -30.3179 49.2577 -50.5313 -1210.84 ENERGY: 1294700 6408.3631 12227.4265 5006.1849 243.5171 -113444.8476 1084.5285 1.8670 0.0000 35303.1513 -53169.8092 309.3043 -88472.9604 -52983.5101 308.8753 -11942.1119 292.8009 455566.9643 -26.4248 -28.6174 SMD 1294800 -11.9135 -11.9671 1.07956 0 0 -600.963 PRESSURE: 1294800 -11144.8 -368.894 -233.29 -368.894 -11894 280.717 -261.467 261.632 -13505.2 GPRESSURE: 1294800 1078.97 -46.3805 -10.985 -308.491 389.081 -41.3534 -91.1481 34.2316 -969.539 PRESSAVG: 1294800 745.558 -56.1739 41.6414 -56.1739 365.464 9.87511 15.092 -3.50114 -1165.69 GPRESSAVG: 1294800 745.676 -56.3131 46.08 -47.7693 375.168 -0.816423 9.50783 -2.85473 -1163.13 ENERGY: 1294800 6308.2852 12317.6753 5019.4300 258.7408 -113412.7261 1111.5201 3.5105 0.0000 35205.6046 -53187.9596 308.4496 -88393.5642 -53004.4518 308.5701 -12181.3473 166.1713 455510.5581 -18.2235 -14.0957 SMD 1294900 -11.557 -11.7274 1.13591 0 0 -604.947 PRESSURE: 1294900 -11963.4 -77.9042 -192.131 -77.9042 -12102.7 -181.64 -213.057 -200.817 -13135.5 GPRESSURE: 1294900 591.827 -127.688 -159.169 -132.363 362.552 -152.101 -308.406 -155.556 -1048.05 PRESSAVG: 1294900 680.077 15.4573 -18.1541 15.4573 452.5 -41.9129 -41.4721 -63.2969 -1048.21 GPRESSAVG: 1294900 674.396 16.2137 -27.8945 11.1416 443.562 -33.7863 -37.3529 -60.656 -1050.6 ENERGY: 1294900 6313.4232 12297.0330 5005.8026 259.9926 -113246.9291 1070.7957 2.7839 0.0000 35035.9904 -53261.1076 306.9636 -88297.0981 -53073.5924 308.0468 -12400.5186 -31.2235 455965.4970 28.1225 22.4543 SMD 1295000 -12.0142 -11.9303 1.17564 0 0 -607.778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1295000 -11696.6 -117.092 -131.78 -117.092 -12457.3 -192.914 -139.071 -211.636 -13426 GPRESSURE: 1295000 411.334 -170.726 -215.601 -168.015 -52.4049 103.446 -17.1438 -117.82 -1475.8 PRESSAVG: 1295000 716.262 -10.0502 -57.5301 -10.0502 424.81 -139.489 -71.7075 -156.115 -1108.98 GPRESSAVG: 1295000 712.964 -19.5959 -55.4502 -7.48125 421.756 -135.213 -71.7162 -161.956 -1119.06 TIMING: 1295000 CPU: 30120.2, 0.0234679/step Wall: 30120.2, 0.0234679/step, 30.6712 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1295000 6485.4058 12310.1027 5015.5488 236.7732 -113208.0030 1007.2207 1.9228 0.0000 34981.6462 -53169.3828 306.4874 -88151.0290 -52986.8786 307.3020 -12526.6219 -372.2886 456579.5664 10.6981 5.2208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1295000 WRITING COORDINATES TO DCD FILE AT STEP 1295000 WRITING COORDINATES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART VELOCITIES SMD 1295100 -12.4456 -11.7228 1.32015 0 0 -617.887 PRESSURE: 1295100 -10794.1 76.9453 -250.837 76.9453 -10922.5 -469.144 -264.082 -478.832 -12750.9 GPRESSURE: 1295100 1232.25 -84.7293 -134.548 89.0136 1379.91 -170.454 -363.818 3.03249 -573.436 PRESSAVG: 1295100 691.737 -27.2607 -51.8099 -27.2607 468.902 -133.239 -59.7334 -147.335 -1197.43 GPRESSAVG: 1295100 691.085 -39.2615 -52.7873 -26.1248 474.675 -141.566 -58.8626 -137.57 -1190.73 ENERGY: 1295100 6366.9417 12217.9988 5032.7416 262.7337 -113700.6713 1414.9404 1.3870 0.0000 35276.7098 -53127.2184 309.0726 -88403.9282 -52942.5670 308.3649 -11489.1624 679.5763 454627.9985 -12.2651 -8.3218 SMD 1295200 -11.9334 -12.0428 1.10037 0 0 -602.686 PRESSURE: 1295200 -11061.6 95.9725 -106.758 95.9725 -11629.2 -81.1363 -132.38 -90.0681 -13086.1 GPRESSURE: 1295200 831.94 -63.0417 -220.76 -109.799 782.666 86.0927 -117.755 71.8354 -935.739 PRESSAVG: 1295200 604.045 29.6628 -69.7883 29.6628 534.337 -65.8704 -88.1939 -74.4591 -1188.48 GPRESSAVG: 1295200 608.625 40.1973 -65.048 19.8597 526.015 -68.2551 -89.8716 -77.475 -1185.22 ENERGY: 1295200 6284.4032 12242.9611 5017.7298 250.1669 -113495.4672 1263.2185 2.6890 0.0000 35323.4297 -53110.8690 309.4819 -88434.2987 -52922.1088 309.0217 -11925.6288 226.2891 455263.5155 -16.6985 -16.8585 SMD 1295300 -11.8875 -12.1446 1.20844 0 0 -610.265 PRESSURE: 1295300 -11995.7 249.991 -324.681 249.991 -12193.4 61.0572 -344.199 46.3899 -14271.7 GPRESSURE: 1295300 157.943 -6.14317 -198.683 270.966 -209.816 267.539 -161.811 124.389 -2094.34 PRESSAVG: 1295300 735.283 73.5427 -4.85516 73.5427 465.008 0.00560623 -27.6627 -12.6626 -1222.22 GPRESSAVG: 1295300 732.176 70.6157 -9.8493 80.5878 465.174 4.56998 -34.419 -11.5508 -1216.44 ENERGY: 1295300 6413.1712 12309.8531 4989.7003 256.5930 -113312.5048 1085.4340 3.3788 0.0000 35079.3750 -53174.9993 307.3437 -88254.3743 -52990.3197 308.5319 -12820.2462 -715.4029 456535.4321 -7.3090 -6.3625 SMD 1295400 -11.9469 -11.155 1.05169 0 0 -599.443 PRESSURE: 1295400 -11160.4 -203.05 -23.0149 -203.05 -11662.4 -339.437 -31.4644 -350.383 -13114 GPRESSURE: 1295400 885.972 -168.589 126.928 -18.455 484.533 -162.13 80.1532 -199.622 -953.093 PRESSAVG: 1295400 700.154 30.6755 -71.7034 30.6755 501.993 -118.751 -85.3036 -132.038 -1131.81 GPRESSAVG: 1295400 703.043 34.4795 -68.6622 32.3805 510.77 -115.123 -85.5977 -130.456 -1138.9 ENERGY: 1295400 6239.0908 12344.0875 4977.2708 256.4537 -113218.1171 1092.6426 2.0833 0.0000 35041.8586 -53264.6299 307.0150 -88306.4884 -53074.2767 308.0231 -11978.8995 139.1373 456403.5788 23.4468 24.9711 SMD 1295500 -12.1752 -11.1577 0.989385 0 0 -595.184 PRESSURE: 1295500 -11205.2 -371.04 -101.792 -371.04 -11165.6 84.0495 -109.12 70.6405 -12788.6 GPRESSURE: 1295500 1152.85 -64.2336 -156.123 -78.2325 1295.24 194.772 -198.427 -15.2997 -666.235 PRESSAVG: 1295500 729.093 -9.92938 -71.1423 -9.92938 465.903 7.29143 -82.5708 -6.47622 -1225.82 GPRESSAVG: 1295500 730.262 3.93741 -76.171 -16.4697 468.52 -0.684372 -70.1188 -7.41807 -1222.14 ENERGY: 1295500 6292.4272 12193.8403 5018.0225 240.8315 -113488.5404 1441.6164 1.2431 0.0000 35152.6495 -53147.9099 307.9857 -88300.5594 -52949.9920 307.3604 -11719.7628 593.9522 456109.8886 -10.2761 -7.7849 SMD 1295600 -11.6795 -11.8369 1.08828 0 0 -602.124 PRESSURE: 1295600 -11740.5 -76.5713 48.3534 -76.5713 -11712.3 -84.4551 33.3378 -93.6704 -13854.9 GPRESSURE: 1295600 537.544 -45.3275 -193.938 -160.04 571.613 109.871 -76.3047 -44.3792 -1639.4 PRESSAVG: 1295600 593.326 -30.405 -99.3413 -30.405 498.85 -50.661 -110.709 -62.1446 -1124.09 GPRESSAVG: 1295600 593.231 -40.4654 -101.401 -32.6136 491.852 -54.9988 -116.368 -60.2397 -1129.84 ENERGY: 1295600 6337.2954 12388.3983 5033.9263 223.3902 -113263.0108 1115.8912 1.3562 0.0000 35005.1871 -53157.5659 306.6937 -88162.7530 -52977.9517 307.5217 -12435.8741 -176.7473 457010.4880 -10.6390 -14.9178 SMD 1295700 -11.0392 -11.354 1.1974 0 0 -609.775 PRESSURE: 1295700 -11654 5.96332 -283.035 5.96332 -12227.5 3.11591 -300.49 -7.14914 -13663.9 GPRESSURE: 1295700 707.48 173.771 -195.228 41.7222 160.754 183.929 -240.114 -44.3541 -1442.57 PRESSAVG: 1295700 675.719 76.7984 -137.538 76.7984 621.467 12.8103 -155.024 1.55903 -1125.02 GPRESSAVG: 1295700 675.584 76.1398 -128.285 80.137 612.573 14.658 -151.832 -6.74668 -1124.21 ENERGY: 1295700 6451.8632 12344.3153 5009.6569 231.3853 -113683.0506 1337.6941 1.9732 0.0000 35072.1242 -53234.0384 307.2801 -88306.1625 -53053.2649 307.5203 -12515.1256 -191.4441 455812.9819 57.3886 54.6506 SMD 1295800 -11.3866 -11.2855 1.25252 0 0 -613.675 PRESSURE: 1295800 -11433.4 -51.4979 126.976 -51.4979 -11799 82.259 107.758 66.7917 -12953.3 GPRESSURE: 1295800 836.309 69.0642 -65.3179 6.51478 611.566 -118.553 72.2341 -76.8268 -669.885 PRESSAVG: 1295800 644.499 18.8184 -101.06 18.8184 477.822 56.4228 -121.763 41.2535 -1093.87 GPRESSAVG: 1295800 649.106 19.1124 -100.167 6.4974 482.48 61.6896 -132.038 43.7961 -1094.47 ENERGY: 1295800 6325.8203 12240.9252 5006.7043 239.6537 -113584.2158 1441.9160 2.1402 0.0000 35131.8005 -53195.2555 307.8030 -88327.0560 -53010.8419 308.1795 -12061.9306 259.3299 455689.6033 9.4827 12.3709 SMD 1295900 -11.8122 -12.0108 1.14145 0 0 -606.027 PRESSURE: 1295900 -11623.8 -81.9641 -135.891 -81.9641 -11634.2 -170.973 -160.069 -187.603 -13132.5 GPRESSURE: 1295900 755.612 108.42 -74.2819 46.8031 779.592 -117.693 -179.655 -243.996 -955.934 PRESSAVG: 1295900 649.561 94.6779 -44.0386 94.6779 425.391 86.6466 -65.5512 67.8525 -1070.56 GPRESSAVG: 1295900 647.996 91.0336 -43.5115 109.504 423.071 82.236 -57.5002 76.3029 -1076.44 ENERGY: 1295900 6396.9521 12114.7391 5034.1676 275.3181 -113527.1982 1285.0768 3.0322 0.0000 35217.1631 -53200.7493 308.5509 -88417.9124 -53023.3640 309.2619 -12130.1810 193.0901 455490.0007 1.4627 -1.7909 SMD 1296000 -11.4204 -11.7228 1.20177 0 0 -610.288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1296000 -11417.9 98.9458 -614.348 98.9458 -12322.3 160.103 -646.651 148.278 -13826.9 GPRESSURE: 1296000 539.261 123.214 -321.47 132.762 67.6999 199.015 -379.239 28.4643 -1463.54 PRESSAVG: 1296000 620.564 20.6357 -155.483 20.6357 384.14 -12.5827 -184.29 -27.0284 -1063.32 GPRESSAVG: 1296000 621.206 24.3043 -165.91 26.5375 384.546 -5.26127 -176.142 -36.7495 -1056.58 TIMING: 1296000 CPU: 30143.5, 0.0233451/step Wall: 30143.5, 0.0233451/step, 30.5043 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1296000 6375.9937 12284.4743 5064.5986 247.4475 -113621.1112 1215.2086 3.5733 0.0000 35236.6401 -53193.1751 308.7215 -88429.8152 -52998.0067 308.0718 -12522.3989 -285.5263 456487.6580 -19.5400 -16.9429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1296000 WRITING COORDINATES TO DCD FILE AT STEP 1296000 WRITING COORDINATES TO RESTART FILE AT STEP 1296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1296000 FINISHED WRITING RESTART VELOCITIES SMD 1296100 -11.5721 -12.1055 1.28921 0 0 -616.432 PRESSURE: 1296100 -12444.1 300.928 264.752 300.928 -12091.4 -201.174 235.848 -204.497 -13468.7 GPRESSURE: 1296100 141.304 164.346 265.867 110.746 372.362 13.6965 120.809 -132.399 -1301.64 PRESSAVG: 1296100 618.644 23.3852 0.749441 23.3852 502.173 -44.0629 -32.1714 -51.9334 -1033.03 GPRESSAVG: 1296100 618.244 28.6498 5.88588 4.72559 506.828 -50.6618 -41.0046 -46.2398 -1035.05 ENERGY: 1296100 6501.1296 12137.4340 5009.1198 253.7786 -113558.3981 1251.0564 2.4116 0.0000 35295.0428 -53108.4254 309.2332 -88403.4682 -52924.8611 309.1183 -12668.0728 -262.6572 456366.6605 29.2616 30.0064 SMD 1296200 -11.6158 -11.9864 1.27844 0 0 -615.753 PRESSURE: 1296200 -11463.9 29.5901 35.1837 29.5901 -11337.6 -268.002 14.3129 -270.175 -12757 GPRESSURE: 1296200 860.537 76.2355 85.4199 42.2303 996.16 -184.729 74.1313 -356.185 -635.725 PRESSAVG: 1296200 566.876 119.668 -103.783 119.668 497.25 28.0859 -121.481 23.5683 -1168.67 GPRESSAVG: 1296200 563.571 122.573 -111.329 130.767 496.057 35.6819 -119.159 6.32209 -1168.08 ENERGY: 1296200 6294.6656 12268.3317 5088.4884 233.2349 -113405.5150 1352.6580 1.4923 0.0000 35101.1129 -53065.5312 307.5341 -88166.6441 -52880.7782 309.0004 -11852.8409 406.9907 455830.9243 -34.8487 -36.1523 LDB: ============= START OF LOAD BALANCING ============== 30192.6 LDB: ============== END OF LOAD BALANCING =============== 30192.6 SMD 1296300 -11.6804 -12.364 1.22379 0 0 -612.026 PRESSURE: 1296300 -11262.2 14.5569 -337.334 14.5569 -11668.3 -60.5539 -341.5 -65.2262 -13154.8 GPRESSURE: 1296300 793.068 42.2797 -243.337 174.721 650.431 37.3758 -226.936 8.2394 -810.23 PRESSAVG: 1296300 591.39 71.2469 -90.1132 71.2469 647.619 -164.012 -105.747 -166.619 -1264.94 GPRESSAVG: 1296300 593.122 63.9493 -81.3378 66.4153 640.777 -169.112 -105.732 -159.992 -1264.59 ENERGY: 1296300 6413.0092 12060.4062 5125.4679 259.7363 -113378.9537 1268.0797 0.8541 0.0000 35292.0090 -52959.3913 309.2066 -88251.4003 -52776.1917 308.5692 -12028.4684 211.0897 456815.7773 -8.6453 -10.2314 LDB: ============= START OF LOAD BALANCING ============== 30194.9 LDB: TIME 30194.9 LOAD: AVG 1.54432 MAX 1.59974 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26334 LDB: TIME 30194.9 LOAD: AVG 1.54432 MAX 1.59974 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26334 LDB: ============== END OF LOAD BALANCING =============== 30194.9 SMD 1296400 -11.3709 -11.8694 1.16572 0 0 -608.06 PRESSURE: 1296400 -11284.4 -221.935 79.561 -221.935 -11796.8 -23.446 67.0491 -18.4449 -13773.2 GPRESSURE: 1296400 465.993 -144.663 115.783 -46.8328 298.201 176.102 -95.9527 20.4267 -1584.16 PRESSAVG: 1296400 649.161 39.0351 -123.211 39.0351 589.847 -44.3899 -135.619 -40.2915 -1179.38 GPRESSAVG: 1296400 645.544 36.6452 -125.784 43.5904 582.923 -36.1228 -133.01 -38.0156 -1179.6 ENERGY: 1296400 6333.3897 12347.0042 5047.2833 244.8403 -113150.5215 1051.1031 0.7747 0.0000 35152.3193 -52973.8068 307.9828 -88126.1262 -52789.0340 308.8436 -12284.8400 -273.3227 457348.2355 19.8759 16.2880 SMD 1296500 -11.9198 -11.7983 0.825897 0 0 -584.52 PRESSURE: 1296500 -11260.6 142.17 297.742 142.17 -11630.7 -119.288 285.395 -119.833 -12981.4 GPRESSURE: 1296500 636.365 152.734 97.7525 14.0708 673.414 85.0267 121.838 -183.099 -1069.51 PRESSAVG: 1296500 682.531 48.2933 -49.1252 48.2933 511.665 5.72193 -59.4871 5.98079 -1194.29 GPRESSAVG: 1296500 677.929 59.7047 -48.5208 44.4657 519.364 1.98744 -59.9427 1.62881 -1196.97 ENERGY: 1296500 6504.2616 12388.7372 5029.3464 260.9215 -113449.4473 1297.1653 0.6252 0.0000 35109.3466 -52859.0435 307.6063 -87968.3901 -52682.7907 309.2112 -11957.5519 80.0888 456612.3991 -0.0312 0.1088 SMD 1296600 -12.5995 -11.4383 0.414883 0 0 -556.032 PRESSURE: 1296600 -11638 175.201 -23.7651 175.201 -11774.8 -243.224 -33.7104 -233.219 -13567.1 GPRESSURE: 1296600 530.183 213.463 80.6929 133.467 500.146 -33.748 -49.8432 -51.1433 -1520.77 PRESSAVG: 1296600 748.471 37.5966 -97.9103 37.5966 493.331 -9.08342 -110.123 -2.55532 -1213.52 GPRESSAVG: 1296600 757.229 22.9756 -99.6121 43.1104 504.348 -3.97962 -106.357 0.846335 -1213.42 ENERGY: 1296600 6400.2223 12326.8156 5054.8303 223.8296 -113198.7443 1042.7549 0.5090 0.0000 35284.0803 -52865.7022 309.1372 -88149.7825 -52677.6624 309.4172 -12326.6421 -163.4800 456576.6804 9.4256 16.0526 SMD 1296700 -12.6572 -10.9631 0.515588 0 0 -563.099 PRESSURE: 1296700 -11663.4 68.7642 182.955 68.7642 -11479.4 360.952 170.506 366.875 -13172 GPRESSURE: 1296700 350.264 -90.0387 -59.7786 226.819 429.434 167.761 207.929 397.471 -1172.33 PRESSAVG: 1296700 635.076 59.2276 -39.1804 59.2276 594.291 47.1871 -46.0032 53.6944 -1245.43 GPRESSAVG: 1296700 635.223 59.4239 -32.3924 61.728 590.402 33.3979 -49.5596 56.1165 -1236.59 ENERGY: 1296700 6388.5765 12334.8232 5018.4689 250.3970 -113310.2687 1128.7231 0.7034 0.0000 35307.6412 -52880.9354 309.3436 -88188.5766 -52693.7354 308.9892 -12104.9516 -130.8760 456719.1781 -5.3533 -3.6543 SMD 1296800 -12.9022 -10.6293 0.246054 0 0 -544.441 PRESSURE: 1296800 -12200.7 -27.4725 8.21944 -27.4725 -11837.7 -261.618 -6.82935 -257.816 -13529.5 GPRESSURE: 1296800 187.626 -4.22182 -140.427 -65.637 198.778 -206.6 24.5414 -333.233 -1421.88 PRESSAVG: 1296800 624.189 32.1397 -0.230671 32.1397 538.641 -1.54225 -17.7756 4.77629 -1149.61 GPRESSAVG: 1296800 624.162 32.8748 1.10319 12.7659 532.878 0.39006 -9.35019 12.2294 -1150.85 ENERGY: 1296800 6458.4228 12266.5913 4982.5566 271.8138 -113017.6191 911.0816 0.9250 0.0000 35174.4303 -52951.7978 308.1765 -88126.2280 -52758.6885 309.4846 -12522.6674 -345.1590 457315.1778 4.4062 2.0635 SMD 1296900 -13.6096 -10.052 -0.535294 0 0 -490.223 PRESSURE: 1296900 -12155.8 248.361 114.89 248.361 -11891.5 294.683 96.5507 299.342 -13953.6 GPRESSURE: 1296900 452.062 257.834 204.357 362.772 504.743 180.138 30.4686 86.8796 -1591.38 PRESSAVG: 1296900 591.95 -35.5337 64.7658 -35.5337 549.004 66.3351 46.14 70.8858 -1212.9 GPRESSAVG: 1296900 600.825 -44.8062 51.5649 -27.0072 556.929 66.3497 40.8897 66.6549 -1213.65 ENERGY: 1296900 6533.4704 12212.1042 5058.9657 247.3460 -113165.0305 888.2527 1.4481 0.0000 35222.5764 -53000.8670 308.5983 -88223.4433 -52821.7697 309.5822 -12666.9605 -211.5260 456463.0966 -23.9834 -18.6313 SMD 1297000 -13.5858 -10.1336 -0.75716 0 0 -474.878 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1297000 -11522.7 120.047 -15.3776 120.047 -11708.8 303.132 -33.8557 307.413 -12672.2 GPRESSURE: 1297000 965.68 -16.2883 320.567 79.6669 700.782 197.509 71.6988 282.279 -575.305 PRESSAVG: 1297000 623.988 68.6397 72.921 68.6397 515.852 137.953 53.0332 140.653 -1124.82 GPRESSAVG: 1297000 618.064 84.6744 83.6045 74.3183 516.461 138.98 45.5721 135.815 -1129.29 TIMING: 1297000 CPU: 30166.8, 0.0232855/step Wall: 30166.8, 0.0232855/step, 30.4199 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1297000 6445.1420 12346.1609 5094.3538 262.4230 -113858.0981 1582.9286 1.8746 0.0000 35010.0070 -53115.2081 306.7359 -88125.2151 -52934.0549 308.8913 -11967.8881 363.7190 455392.7321 5.0057 1.7460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1297000 WRITING COORDINATES TO DCD FILE AT STEP 1297000 WRITING COORDINATES TO RESTART FILE AT STEP 1297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1297000 FINISHED WRITING RESTART VELOCITIES SMD 1297100 -13.3532 -10.4059 -0.854082 0 0 -468.213 PRESSURE: 1297100 -11776.9 116.859 57.0842 116.859 -11926.9 562.122 36.6162 569.252 -12785 GPRESSURE: 1297100 707.529 -62.5924 121.815 92.1849 585.068 162.435 196.417 92.2572 -641.829 PRESSAVG: 1297100 582.752 76.2576 -31.284 76.2576 482.896 148.421 -49.9729 153.458 -1099.04 GPRESSAVG: 1297100 574.457 73.3411 -36.0242 72.558 470.729 141.848 -50.3925 155.517 -1099.21 ENERGY: 1297100 6388.1437 12349.2665 5018.7045 251.3959 -113290.3764 1182.9631 1.5528 0.0000 35009.7921 -53088.5579 306.7340 -88098.3500 -52900.1927 308.2433 -12162.9141 216.9227 456730.3009 -11.1298 -18.0072 SMD 1297200 -13.4772 -10.173 -0.527369 0 0 -490.982 PRESSURE: 1297200 -11778.1 213.822 -53.6273 213.822 -11849.1 307.419 -80.8019 314.755 -13031.2 GPRESSURE: 1297200 569.188 203.106 -27.8834 5.33979 288.185 112.512 -90.7727 277.797 -863.747 PRESSAVG: 1297200 468.267 128.691 -18.7049 128.691 436.01 172.537 -40.4583 179.837 -1006.51 GPRESSAVG: 1297200 468.642 134.01 -15.6879 122.212 442.297 181.331 -36.4879 178.125 -1011.67 ENERGY: 1297200 6396.9251 12192.3367 4974.9502 241.1025 -113386.5821 1203.4668 2.2686 0.0000 35291.0178 -53084.5144 309.1979 -88375.5321 -52900.0756 308.0935 -12219.4590 -2.1243 456591.7784 -34.0760 -33.5778 SMD 1297300 -13.7617 -9.5737 -0.164879 0 0 -516.237 PRESSURE: 1297300 -11254.4 60.316 351.013 60.316 -11219.8 97.6239 327.947 101.968 -13056.4 GPRESSURE: 1297300 643.981 -90.8864 154.692 47.7907 593.679 -13.7986 85.3782 102.752 -907.749 PRESSAVG: 1297300 730.982 126.812 25.6909 126.812 492.704 99.91 -3.4804 106.49 -1203.21 GPRESSAVG: 1297300 726.8 123.517 27.7845 130.643 490.078 101.709 -1.77274 108.775 -1206.11 ENERGY: 1297300 6400.4075 12071.5967 5031.9726 259.7224 -113192.9753 1159.0720 1.5591 0.0000 35054.7771 -53213.8678 307.1282 -88268.6449 -53032.8246 308.6202 -11843.5478 109.9701 457380.6394 6.8257 3.5881 SMD 1297400 -13.7005 -9.80026 -0.292344 0 0 -507.451 PRESSURE: 1297400 -11826.5 66.9643 126.926 66.9643 -11325.8 192.305 107.466 193.286 -13683.8 GPRESSURE: 1297400 429.365 49.9196 -124.79 -103.387 748.087 157.111 182.694 275.792 -1303.57 PRESSAVG: 1297400 609.969 21.7404 62.6156 21.7404 432.304 94.0923 39.4068 96.3084 -1154.04 GPRESSAVG: 1297400 611.527 30.2179 54.9059 33.1919 432.074 90.8425 48.1566 94.647 -1143.11 ENERGY: 1297400 6365.1591 12303.4639 5026.9071 261.1958 -113613.3037 1362.6837 1.2950 0.0000 35062.3067 -53230.2924 307.1941 -88292.5991 -53045.8246 308.3587 -12278.7049 -42.0409 456365.5439 -37.2571 -33.1695 SMD 1297500 -13.6567 -9.94697 -0.579184 0 0 -487.591 PRESSURE: 1297500 -11528.2 701.578 386.594 701.578 -11169 27.7451 373.778 20.1503 -13117.8 GPRESSURE: 1297500 572.34 416.044 251.908 316.758 594.006 -46.7549 203.644 130.701 -1117.16 PRESSAVG: 1297500 685.251 121.106 40.5456 121.106 516.635 61.5625 25.4604 58.5839 -1161.94 GPRESSAVG: 1297500 689.368 111.08 53.4791 118.087 524.051 64.4306 19.2876 58.5452 -1164.06 ENERGY: 1297500 6404.8287 12271.7890 5027.1019 240.0265 -113543.5558 1377.0879 1.2020 0.0000 34989.0720 -53232.4479 306.5525 -88221.5198 -53051.0045 307.9686 -11938.3430 16.3950 456781.5282 13.3150 16.4528 SMD 1297600 -13.2611 -9.82741 -0.527907 0 0 -491.223 PRESSURE: 1297600 -11787.9 222.045 301.595 222.045 -11133.2 -174.814 291.014 -182.229 -12628.3 GPRESSURE: 1297600 513.277 71.9507 297.234 75.0315 739.601 -89.3157 226.591 -1.66886 -938.645 PRESSAVG: 1297600 595.916 138.057 150.223 138.057 590.249 24.432 138.889 16.0946 -1131.74 GPRESSAVG: 1297600 600.842 139.915 147.21 128.222 585.676 20.2835 139.828 25.3668 -1135.16 ENERGY: 1297600 6373.4090 12122.1144 4998.8387 271.1595 -113656.5711 1443.1232 1.3850 0.0000 35182.4457 -53264.0957 308.2467 -88446.5414 -53083.0617 308.2714 -11849.7935 104.7446 456827.4660 18.1416 17.1207 SMD 1297700 -13.4193 -10.0655 -0.542373 0 0 -490.287 PRESSURE: 1297700 -11749.9 -78.4412 73.0441 -78.4412 -12016.8 -136.361 63.2902 -142.419 -13436 GPRESSURE: 1297700 584.401 -139.542 88.8992 -33.5175 275.359 -188.857 175.658 98.1331 -1391.32 PRESSAVG: 1297700 582.953 124.305 34.7688 124.305 519.19 110.24 27.5424 102.144 -1115.18 GPRESSAVG: 1297700 580.707 127.46 35.1199 128.782 523.813 111.724 13.4784 98.5761 -1113.28 ENERGY: 1297700 6401.9687 12260.3411 4967.0506 241.0110 -113562.4760 1376.4988 1.1052 0.0000 35025.5717 -53288.9291 306.8723 -88314.5008 -53101.4504 307.8508 -12400.9169 -177.1864 456856.9554 -4.3464 -2.9186 SMD 1297800 -13.7053 -9.75528 -0.884667 0 0 -466.575 PRESSURE: 1297800 -11408.8 263.85 -264.72 263.85 -11484.4 48.3592 -273.579 41.1653 -12364.9 GPRESSURE: 1297800 954.706 214.53 -86.4468 207.465 815.238 46.5423 -159.841 23.3989 -389.714 PRESSAVG: 1297800 753.474 15.6727 75.4473 15.6727 549.245 14.4835 65.6001 8.03764 -1241.07 GPRESSAVG: 1297800 753.94 22.0156 69.8667 20.6115 551.244 22.1002 72.7859 6.52654 -1242.23 ENERGY: 1297800 6323.3496 12297.1721 5091.3459 245.8977 -113857.1642 1430.4048 2.4781 0.0000 35205.6093 -53260.9068 308.4497 -88466.5161 -53072.2370 308.5177 -11752.6678 460.0765 455502.1375 20.5483 20.9836 SMD 1297900 -13.3793 -9.78014 -0.59847 0 0 -486.529 PRESSURE: 1297900 -12136.7 -151.811 -56.181 -151.811 -11830 42.3777 -70.0133 46.2693 -13887.6 GPRESSURE: 1297900 241.319 3.034 -36.3694 102.483 362.307 -125.401 141.223 -106.421 -1437.85 PRESSAVG: 1297900 613.139 10.1862 30.7785 10.1862 438.306 25.4919 21.1572 22.803 -1129.08 GPRESSAVG: 1297900 612.519 1.89258 33.4317 10.2844 430.936 23.1085 23.819 27.1971 -1127.5 ENERGY: 1297900 6457.3514 12197.3472 5015.4341 255.8820 -113303.3110 1071.9802 1.4766 0.0000 35025.4656 -53278.3738 306.8713 -88303.8395 -53098.2893 308.8130 -12618.0925 -278.0738 456228.5014 -25.8786 -28.0157 SMD 1298000 -12.7866 -10.3139 -0.453501 0 0 -496.671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1298000 -11210.8 30.9012 258.366 30.9012 -12131.8 294.041 245.313 302.603 -13404.9 GPRESSURE: 1298000 831.764 262.887 191.066 155.255 380.48 179.934 110.76 215.076 -1009.02 PRESSAVG: 1298000 754.156 9.39342 68.2448 9.39342 496.331 202.498 52.3497 206.9 -1187.46 GPRESSAVG: 1298000 746.967 11.6075 71.9608 18.251 499.535 202.958 53.558 201.359 -1192.07 TIMING: 1298000 CPU: 30190.2, 0.0233624/step Wall: 30190.2, 0.0233624/step, 30.5139 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1298000 6475.2807 12291.5226 4990.7674 251.5520 -113805.1439 1383.0434 1.8898 0.0000 35221.6731 -53189.4148 308.5904 -88411.0879 -53002.6825 308.7947 -12249.1859 67.7419 455271.3270 21.0083 18.1437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1298000 WRITING COORDINATES TO DCD FILE AT STEP 1298000 WRITING COORDINATES TO RESTART FILE AT STEP 1298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1298000 FINISHED WRITING RESTART VELOCITIES SMD 1298100 -13.2737 -9.93091 -0.470614 0 0 -495.551 PRESSURE: 1298100 -11309.2 -428.719 14.1096 -428.719 -11932.3 348.597 1.47083 360.567 -13457.7 GPRESSURE: 1298100 712.07 -182.313 -21.6835 -152.746 340.125 230.511 -239.48 312.267 -1191.55 PRESSAVG: 1298100 680.128 38.1986 47.4654 38.1986 437.28 199.569 37.2 212.045 -1114.89 GPRESSAVG: 1298100 675.708 42.8517 45.4305 22.748 434.717 192.91 30.5019 215.983 -1106.3 ENERGY: 1298100 6365.7793 12165.0700 4986.8961 260.8422 -113523.6501 1323.6075 1.4302 0.0000 35258.0653 -53161.9594 308.9092 -88420.0247 -52978.7192 309.3143 -12233.0670 -46.4502 457215.3081 0.8401 1.3754 SMD 1298200 -13.5128 -9.38722 -0.537711 0 0 -490.959 PRESSURE: 1298200 -11209.2 -260.562 304.335 -260.562 -11478.2 -49.1925 277.627 -46.8453 -13353.8 GPRESSURE: 1298200 732.879 55.0479 180.987 32.4591 625.262 152.056 183.141 68.1971 -1200.88 PRESSAVG: 1298200 685.889 9.11929 97.2768 9.11929 402.325 216.326 79.1264 221.067 -1064.85 GPRESSAVG: 1298200 684.064 -0.020634 98.8384 16.1649 407.647 228.171 76.6957 214.128 -1061.91 ENERGY: 1298200 6477.5999 12227.0552 5044.0929 249.7387 -113591.6951 1294.0429 1.7600 0.0000 35171.7318 -53125.6736 308.1528 -88297.4053 -52940.3464 308.9221 -12013.7248 52.4206 456595.6091 7.7869 9.9334 SMD 1298300 -13.6033 -9.53518 -0.445357 0 0 -497.445 PRESSURE: 1298300 -10973.1 -133.907 -247.251 -133.907 -11857.1 264.214 -265.49 261.694 -13344.2 GPRESSURE: 1298300 918.342 3.21025 26.2434 -88.5856 303.666 97.5532 -226.565 47.09 -1315.87 PRESSAVG: 1298300 686.675 -46.9173 174.768 -46.9173 531.501 111.525 150.249 109.897 -1140.95 GPRESSAVG: 1298300 696.22 -46.4843 168.678 -47.9148 529.186 106.263 163.032 107.683 -1150.04 ENERGY: 1298300 6408.2506 12311.8883 5018.0831 233.8501 -113645.8233 1287.4811 1.0329 0.0000 35162.1407 -53223.0966 308.0688 -88385.2372 -53039.5160 308.4573 -12058.1250 -31.2868 457277.1950 25.7422 25.1207 SMD 1298400 -13.804 -9.72096 -0.690772 0 0 -480.463 PRESSURE: 1298400 -11184.3 -18.4141 6.72335 -18.4141 -11614.7 201.831 -18.9262 200.135 -13038.4 GPRESSURE: 1298400 879.724 -201.991 118.848 -72.7001 527.244 123.44 8.20497 92.3543 -994.267 PRESSAVG: 1298400 657.704 53.4025 39.6527 53.4025 440.878 -68.7034 13.7759 -68.694 -1133.74 GPRESSAVG: 1298400 651.77 53.8678 51.043 52.0124 436.076 -73.2631 -2.85858 -62.8536 -1122.44 ENERGY: 1298400 6354.4759 12194.3706 5001.7484 249.6919 -113595.6169 1333.6479 2.1589 0.0000 35224.2504 -53235.2728 308.6130 -88459.5232 -53044.4111 308.3201 -11945.7792 137.5673 457468.5744 -11.7182 -11.5307 SMD 1298500 -13.7381 -9.32605 -0.345366 0 0 -504.531 PRESSURE: 1298500 -11590 35.32 102.719 35.32 -11944.1 -10.972 104.084 -11.1297 -13456.1 GPRESSURE: 1298500 578.437 80.7918 98.4966 -90.1035 295.785 45.9413 84.6138 -14.1776 -1222.95 PRESSAVG: 1298500 710.593 -26.337 85.9205 -26.337 572.596 43.5375 74.5924 38.8505 -1207.3 GPRESSAVG: 1298500 721.733 -11.7745 78.549 -31.2971 573.395 58.8765 78.2968 32.2081 -1215.14 ENERGY: 1298500 6319.3997 12192.4450 5058.1880 231.4848 -113555.8944 1260.9422 1.0927 0.0000 35241.2705 -53251.0716 308.7621 -88492.3420 -53058.0009 308.2251 -12330.0515 -116.2428 456614.5009 25.2976 26.6613 SMD 1298600 -13.8699 -9.29017 -0.543957 0 0 -490.803 PRESSURE: 1298600 -11677.5 -258.226 -108.887 -258.226 -11529.1 160.431 -103.682 164.883 -13034.1 GPRESSURE: 1298600 695.149 -135.689 -64.2091 -185.902 637.801 49.1589 -21.2923 235.207 -826.246 PRESSAVG: 1298600 762.097 -36.6082 133.002 -36.6082 476.742 17.1106 135.322 18.4743 -1208.72 GPRESSAVG: 1298600 753.921 -51.4613 132.737 -31.3577 483.591 11.7634 141.021 35.1514 -1208.62 ENERGY: 1298600 6286.1075 12217.0737 5079.2725 260.8662 -113616.3415 1384.7393 1.1286 0.0000 35140.4634 -53246.6903 307.8789 -88387.1537 -53066.8354 308.7499 -12080.2603 168.9013 455726.7106 10.0404 9.6294 SMD 1298700 -14.2229 -9.71392 -0.826259 0 0 -471.258 PRESSURE: 1298700 -11274.7 10.7483 312.792 10.7483 -11260.6 481.676 321.934 490.08 -14234 GPRESSURE: 1298700 653.684 188.505 328.751 119.348 697.034 292.4 97.8918 303.858 -1762.76 PRESSAVG: 1298700 748.422 30.1864 50.2712 30.1864 488.616 2.28289 56.9469 10.8154 -1214.75 GPRESSAVG: 1298700 747.775 37.0899 52.7967 28.6582 477.206 3.12228 64.5515 -4.03737 -1209.19 ENERGY: 1298700 6370.0273 12307.0888 5038.3029 233.3601 -113430.9812 1199.1068 1.0612 0.0000 35193.1687 -53088.8653 308.3407 -88282.0341 -52904.4585 308.7518 -12256.4050 -137.3459 455149.0390 7.4301 5.2636 SMD 1298800 -13.7237 -9.65633 -0.859031 0 0 -469.051 PRESSURE: 1298800 -11072.8 -180.376 66.3388 -180.376 -11635.2 -34.8363 71.1384 -30.4599 -13859.8 GPRESSURE: 1298800 940.851 -178.381 112.997 -75.804 760.605 68.1064 41.8074 28.8135 -1348.7 PRESSAVG: 1298800 725.823 31.935 96.298 31.935 444.032 70.9988 103.686 75.3232 -1183.33 GPRESSAVG: 1298800 730.19 34.1861 101.526 22.2414 446.47 63.9137 87.1969 79.0303 -1183 ENERGY: 1298800 6434.2978 12246.6833 4986.7450 244.7948 -113627.3637 1397.5372 0.3663 0.0000 35244.6288 -53072.3104 308.7915 -88316.9393 -52895.9518 309.2058 -12189.2828 117.5869 455358.1412 -4.4910 -2.1119 SMD 1298900 -13.684 -9.77789 -0.708903 0 0 -479.551 PRESSURE: 1298900 -11703.9 242.221 232.068 242.221 -11914.7 43.7879 241.677 43.916 -13728.2 GPRESSURE: 1298900 454.762 255.092 86.771 150.493 417.735 80.1907 66.5685 46.937 -1437.72 PRESSAVG: 1298900 734.61 122.22 -19.0258 122.22 450.973 60.0489 -13.3922 62.6786 -1125.67 GPRESSAVG: 1298900 738.774 112.098 -36.9762 129.614 459.053 62.228 -4.22867 57.5341 -1135.39 ENERGY: 1298900 6499.0498 12323.6988 5024.2608 252.5484 -113671.5869 1245.2101 0.8503 0.0000 35284.9880 -53040.9808 309.1451 -88325.9688 -52859.7617 309.2527 -12448.9132 -188.4088 456095.5983 19.9718 20.8110 SMD 1299000 -13.3402 -9.69425 -0.833859 0 0 -470.938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1299000 -11584.2 59.3377 198.578 59.3377 -11675.5 283.504 201.216 289.971 -13208.3 GPRESSURE: 1299000 723.432 153.91 45.0332 -104.967 655.902 242.659 204.292 361.455 -1225.85 PRESSAVG: 1299000 687.142 140.65 6.39926 140.65 464.808 109.43 16.724 113.293 -1245.32 GPRESSAVG: 1299000 687.113 141.329 15.1896 131.433 456.299 106.424 12.7316 117.088 -1245.12 TIMING: 1299000 CPU: 30213.6, 0.0234527/step Wall: 30213.6, 0.0234527/step, 30.6253 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1299000 6382.9320 12308.0626 5065.0291 250.0385 -113742.3341 1336.8430 1.0014 0.0000 35321.0630 -53077.3645 309.4612 -88398.4275 -52890.6079 309.5159 -12155.9963 51.1616 455109.6777 -31.1221 -33.9036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1299000 WRITING COORDINATES TO DCD FILE AT STEP 1299000 WRITING COORDINATES TO RESTART FILE AT STEP 1299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1299000 FINISHED WRITING RESTART VELOCITIES SMD 1299100 -13.3183 -9.4333 -0.425359 0 0 -499.39 PRESSURE: 1299100 -11310.6 -68.7086 -54.757 -68.7086 -11031.8 93.2569 -58.1542 96.6063 -12391.9 GPRESSURE: 1299100 1117.39 -233.356 -22.6662 -97.0716 1329.01 176.03 -131.278 66.3073 -422.396 PRESSAVG: 1299100 552.598 37.1786 111.733 37.1786 589.803 86.7124 112.118 94.1786 -1072.71 GPRESSAVG: 1299100 557.775 30.2212 113.591 45.7036 587.47 100.84 109.409 94.3945 -1068.49 ENERGY: 1299100 6325.6933 12318.4075 5054.2609 234.4334 -113661.0346 1426.2651 0.8752 0.0000 35242.1077 -53058.9916 308.7694 -88301.0993 -52869.9625 308.7164 -11578.1080 674.6668 454319.8250 23.2302 25.5851 SMD 1299200 -13.7741 -9.41488 -0.611414 0 0 -486.533 PRESSURE: 1299200 -12091 183.501 -76.1867 183.501 -11946.3 45.869 -77.8942 47.3996 -13681 GPRESSURE: 1299200 384.024 130.409 -156.257 209.785 328.255 -43.426 0.868096 106.414 -1577.83 PRESSAVG: 1299200 640.072 105.724 14.2372 105.724 569.591 -11.7252 12.7984 -8.45028 -1157.02 GPRESSAVG: 1299200 635.954 106.461 11.3693 102.948 579.685 -25.443 25.8914 -1.01648 -1157.88 ENERGY: 1299200 6399.0900 12350.1803 5071.3772 262.6195 -113619.8177 1129.5237 0.2455 0.0000 35245.8902 -53160.8913 308.8026 -88406.7815 -52977.3005 309.5288 -12572.7647 -288.5177 454368.7856 17.5491 19.2525 SMD 1299300 -14.2272 -9.49463 -0.705725 0 0 -480.05 PRESSURE: 1299300 -11887.8 -175.276 74.0902 -175.276 -11442.7 -359.729 54.8105 -352.418 -13355.1 GPRESSURE: 1299300 619.67 -52.9467 45.4632 -52.0317 831.206 -141.441 -0.910681 -214.559 -1213.05 PRESSAVG: 1299300 652.348 45.0497 107.37 45.0497 677.985 57.6356 93.4895 60.5989 -1255.89 GPRESSAVG: 1299300 645.388 51.1927 111.419 46.1336 679.533 51.3913 75.2675 59.4387 -1252.07 ENERGY: 1299300 6446.0118 12396.8426 5068.1709 249.5941 -113585.5642 1108.4502 1.1216 0.0000 35184.5973 -53130.7757 308.2656 -88315.3730 -52946.0940 309.3100 -12228.4971 79.2744 454817.7300 24.8135 24.2824 SMD 1299400 -14.3575 -9.60685 -0.567371 0 0 -489.732 PRESSURE: 1299400 -11783.5 101.019 21.9546 101.019 -11322.7 -163.541 16.1186 -160.181 -13584.6 GPRESSURE: 1299400 852.333 170.165 -120.196 150.28 940.26 -124.301 -21.1523 -225.923 -1361.05 PRESSAVG: 1299400 589.998 -37.5322 103.932 -37.5322 559.332 82.7369 88.5759 86.2519 -1142.97 GPRESSAVG: 1299400 593.883 -33.8893 104.187 -36.0354 551.781 91.8407 102.262 83.2277 -1147.88 ENERGY: 1299400 6436.7485 12270.2009 4991.2479 236.3197 -113666.2219 1448.1617 0.7218 0.0000 35205.9374 -53076.8838 308.4525 -88282.8212 -52894.4420 308.9224 -12230.2826 143.8486 455371.5108 2.1209 -0.7377 SMD 1299500 -14.0821 -9.89089 -0.945601 0 0 -463.522 PRESSURE: 1299500 -11654.4 253.731 72.253 253.731 -11682 297.35 62.2164 306.289 -13420.2 GPRESSURE: 1299500 402.727 185.851 24.5698 173.79 391.251 120.205 86.7924 205.472 -1476 PRESSAVG: 1299500 686.105 15.1811 63.1542 15.1811 586.713 115.745 58.0531 121.435 -1282.61 GPRESSAVG: 1299500 675.532 15.1536 59.424 19.1688 592.185 122.115 48.5515 117.287 -1281.62 ENERGY: 1299500 6395.6098 12220.0353 5044.9604 253.7868 -113379.1530 1167.7636 1.0706 0.0000 35171.3155 -53124.6111 308.1492 -88295.9265 -52939.3662 308.6638 -12252.1847 -227.3415 456005.1083 -3.2636 -4.6357 SMD 1299600 -14.2389 -9.95969 -0.773513 0 0 -475.548 PRESSURE: 1299600 -11477.7 276.765 51.0051 276.765 -11642.1 230.031 39.0093 229.195 -13233.7 GPRESSURE: 1299600 494.772 138.382 65.2984 164.971 522.119 26.4596 -8.70848 268.416 -1223.41 PRESSAVG: 1299600 780.651 103.209 14.4571 103.209 504.893 94.7282 7.30891 99.4364 -1232.9 GPRESSAVG: 1299600 783.789 100.457 15.1511 104.977 502.328 83.3057 9.8351 106.004 -1232.71 ENERGY: 1299600 6367.4648 12208.7105 5049.7495 244.3175 -113481.7568 1194.7470 1.1006 0.0000 35241.3233 -53174.3436 308.7626 -88415.6669 -52992.1741 309.1086 -12117.8303 -68.8408 454917.4329 17.5476 17.8029 SMD 1299700 -13.8041 -10.046 -0.468835 0 0 -496.786 PRESSURE: 1299700 -11524.7 -147.424 -177.384 -147.424 -11841.1 -198.083 -192.785 -203.575 -13602.1 GPRESSURE: 1299700 489.235 -98.1524 69.0131 -165.568 372.986 -55.6966 -142.092 -91.7079 -1323.51 PRESSAVG: 1299700 820.595 91.4069 -102.993 91.4069 448.664 16.1649 -120.266 11.4649 -1239.43 GPRESSAVG: 1299700 826.958 97.0144 -101.842 81.5669 453.83 21.4258 -112.207 4.14042 -1234.87 ENERGY: 1299700 6408.8898 12269.7266 5000.0612 257.0972 -113640.4538 1241.6455 1.0066 0.0000 35291.8762 -53170.1507 309.2055 -88462.0269 -52977.2310 308.6621 -12322.5971 -153.7615 455826.4526 9.9438 15.3043 SMD 1299800 -13.8963 -10.4318 -0.906241 0 0 -466.465 PRESSURE: 1299800 -11739.4 127.778 -260.007 127.778 -11841 140.693 -276.198 134.755 -13341.7 GPRESSURE: 1299800 572.74 141.148 -304.476 224.4 636.68 41.2317 -395.184 25.7924 -1156.7 PRESSAVG: 1299800 690.834 142.735 16.4968 142.735 390.489 88.8418 -0.760807 84.1829 -1171.13 GPRESSAVG: 1299800 693.602 140.728 14.3371 145.399 388.565 94.9233 10.5305 82.3407 -1175.32 ENERGY: 1299800 6411.4193 12196.3725 5031.5220 243.2318 -114036.1744 1667.2300 2.0428 0.0000 35238.7196 -53245.6363 308.7397 -88484.3559 -53063.4278 309.1243 -12307.3342 17.5735 456352.4336 -29.9373 -31.0502 SMD 1299900 -14.1194 -10.1244 -0.817645 0 0 -472.69 PRESSURE: 1299900 -11312.1 -116.921 329.324 -116.921 -11037.8 54.0723 314.016 48.7669 -13050.2 GPRESSURE: 1299900 1347.12 62.6572 286.267 -4.19306 975.85 4.1433 3.29923 24.7953 -754.847 PRESSAVG: 1299900 706.987 19.8669 17.3033 19.8669 522.538 70.4967 4.79617 64.7691 -1185.98 GPRESSAVG: 1299900 713.48 22.0702 27.4797 13.5608 520.578 61.8513 -6.5185 65.4479 -1194.17 ENERGY: 1299900 6327.4652 12365.2915 5001.8511 250.2521 -113728.0530 1524.6645 1.5826 0.0000 35104.2233 -53152.7227 307.5614 -88256.9460 -52964.7643 309.2819 -11800.0193 522.7078 455907.2074 14.5163 13.2950 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1300000 -14.4225 -9.74398 -0.995949 0 0 -460.371 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1300000 -11989.9 -48.9452 79.22 -48.9452 -11665.1 338.497 68.6643 339.783 -13797.3 GPRESSURE: 1300000 603.715 39.0586 273.549 20.401 266.73 126.044 12.258 164.038 -1318.45 PRESSAVG: 1300000 583.973 -91.2555 37.9373 -91.2555 543.053 9.55358 26.0593 7.57623 -1105.12 GPRESSAVG: 1300000 574.827 -97.8201 28.6955 -77.6911 542.636 18.7634 32.6055 6.03309 -1101.6 TIMING: 1300000 CPU: 30236.9, 0.0232573/step Wall: 30236.9, 0.0232573/step, 30.3637 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300000 6356.6350 12219.2175 4983.2691 262.1457 -113543.4899 1201.8148 0.7830 0.0000 35277.3442 -53242.2807 309.0781 -88519.6249 -53048.9847 308.1984 -12484.1096 -149.3350 456672.7709 7.3023 5.2869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300000 WRITING COORDINATES TO DCD FILE AT STEP 1300000 WRITING COORDINATES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART VELOCITIES SMD 1300100 -14.2296 -10.0472 -1.02426 0 0 -458.474 PRESSURE: 1300100 -11343.6 248.882 74.8966 248.882 -11165.9 283.066 60.2676 283.342 -13194.5 GPRESSURE: 1300100 925.031 221.908 -82.5624 168.36 1018.98 218.758 -19.9189 247.273 -1173.97 PRESSAVG: 1300100 595.402 44.7095 13.9797 44.7095 697.991 90.0156 -0.386 90.8054 -1205.49 GPRESSAVG: 1300100 601.987 52.9712 8.04786 37.8795 696.847 76.3172 -8.43801 98.906 -1203.52 ENERGY: 1300100 6377.2818 12309.6631 4989.4702 257.8655 -113717.7777 1430.1534 1.1219 0.0000 35001.8712 -53350.3508 306.6646 -88352.2219 -53171.8310 308.3018 -11901.3350 256.6809 455963.3191 29.3022 31.7719 SMD 1300200 -14.4262 -9.77751 -0.645777 0 0 -484.84 PRESSURE: 1300200 -11636.4 283.258 171.535 283.258 -11851.1 63.5793 157.204 59.5637 -13236.9 GPRESSURE: 1300200 607.356 161.072 129.755 133.362 326.794 -69.456 -3.8262 -48.7493 -1427.37 PRESSAVG: 1300200 547.98 88.7086 33.5643 88.7086 589.597 107.096 21.8668 105.218 -1146.04 GPRESSAVG: 1300200 543.639 86.0313 46.8485 90.5198 586.934 113.991 20.8674 98.859 -1145.64 ENERGY: 1300200 6474.5286 12231.0139 5045.1265 258.5348 -113724.0156 1307.7477 1.0578 0.0000 35010.5735 -53395.4328 306.7409 -88406.0063 -53208.6739 307.9346 -12241.4553 -164.4084 456321.7392 -2.8208 -5.0216 LDB: ============= START OF LOAD BALANCING ============== 30285.9 LDB: ============== END OF LOAD BALANCING =============== 30285.9 SMD 1300300 -14.6496 -10.0164 -0.468203 0 0 -497.247 PRESSURE: 1300300 -11552.8 -124.903 -16.082 -124.903 -12041 -78.197 -31.8642 -78.2449 -13195.4 GPRESSURE: 1300300 708.065 -169.812 94.5549 -209.446 20.7427 -55.0836 103.192 -138.09 -1276.73 PRESSAVG: 1300300 560.805 70.4324 72.0789 70.4324 473.088 100.31 57.3257 96.0445 -1120.65 GPRESSAVG: 1300300 559.393 72.0647 59.2939 68.5629 475.639 102.632 51.635 100.48 -1122.51 ENERGY: 1300300 6458.2024 12249.3011 5011.7990 237.2185 -113358.5564 1063.6672 2.9579 0.0000 35035.9304 -53299.4799 306.9630 -88335.4103 -53122.3253 308.0874 -12263.0336 -182.6395 456759.9437 -28.9201 -29.1596 LDB: ============= START OF LOAD BALANCING ============== 30288.3 LDB: TIME 30288.3 LOAD: AVG 1.53177 MAX 1.59549 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25114 LDB: TIME 30288.3 LOAD: AVG 1.53177 MAX 1.59549 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25114 LDB: ============== END OF LOAD BALANCING =============== 30288.3 SMD 1300400 -14.7781 -9.87962 -0.526405 0 0 -493.273 PRESSURE: 1300400 -11423.7 -116.909 -68.0825 -116.909 -11898.6 304.306 -74.1414 298.286 -13254.5 GPRESSURE: 1300400 852.305 -51.0865 43.2085 -50.97 546.999 270.265 126.943 71.2862 -1172.77 PRESSAVG: 1300400 730.567 -13.3491 15.1024 -13.3491 474.906 33.6238 3.00168 25.9091 -1075.58 GPRESSAVG: 1300400 729.984 -18.6581 21.184 -10.9501 479.029 38.8866 8.71183 19.9819 -1070.77 ENERGY: 1300400 6369.1779 12293.8946 4978.8850 240.8790 -113416.2459 1223.5590 1.4166 0.0000 35069.5139 -53238.9199 307.2573 -88308.4338 -53052.2232 307.4247 -12192.2577 75.5125 454648.5656 43.2974 46.0818 SMD 1300500 -15.039 -9.94709 -1.23041 0 0 -444.428 PRESSURE: 1300500 -11767 -368.774 149.935 -368.774 -11897.9 85.3165 149.493 68.1107 -13132.3 GPRESSURE: 1300500 539.277 -97.3878 320.453 -103.494 633.635 -65.1569 387.405 105.747 -970.057 PRESSAVG: 1300500 562.31 -18.9314 68.91 -18.9314 578.627 179.788 65.3141 167.915 -1225.49 GPRESSAVG: 1300500 565.989 -22.3764 68.5906 -8.10226 572.038 166.393 63.257 170.505 -1228.52 ENERGY: 1300500 6348.8600 12331.9911 5035.4524 258.2197 -113675.0006 1302.8924 1.2549 0.0000 35177.6476 -53218.6827 308.2047 -88396.3303 -53037.3457 308.3760 -12265.7004 67.6184 455261.5068 -28.1835 -30.1637 SMD 1300600 -15.957 -9.91342 -1.5831 0 0 -419.993 PRESSURE: 1300600 -10985.9 -260.81 -114.19 -260.81 -11567.8 419.03 -116.717 390.715 -12760.5 GPRESSURE: 1300600 1111.63 -75.8828 -105.969 -14.9381 1040.29 291.585 -92.9231 -3.94799 -521.851 PRESSAVG: 1300600 513.153 -46.8168 68.9579 -46.8168 583.128 11.5232 68.12 -12.5818 -1112.78 GPRESSAVG: 1300600 508.348 -55.9127 60.1901 -44.4961 583.187 16.9901 70.166 -13.0741 -1110.65 ENERGY: 1300600 6354.8885 12296.7721 5086.3930 279.5737 -113590.2494 1319.7859 2.8538 0.0000 34920.5586 -53329.4237 305.9522 -88249.9823 -53148.8821 307.7257 -11771.3828 543.3554 454760.8669 -5.4995 -6.3725 SMD 1300700 -16.1916 -9.86125 -2.2324 0 0 -374.95 PRESSURE: 1300700 -11789.6 0.87961 281.935 0.87961 -12004.2 192.72 276.809 169.107 -12852.8 GPRESSURE: 1300700 498.131 -35.9327 166.393 2.27243 375.573 18.315 -20.1839 33.8053 -688.146 PRESSAVG: 1300700 654.953 50.6415 85.8466 50.6415 442.296 24.2817 86.1804 -2.09086 -1124.99 GPRESSAVG: 1300700 659.797 57.4322 92.9971 36.0456 446.658 22.9142 80.1918 3.72436 -1121.89 ENERGY: 1300700 6389.6475 12221.8247 5048.9045 234.8588 -113727.3627 1342.6439 2.8104 0.0000 35112.4940 -53374.1789 307.6338 -88486.6729 -53191.9485 307.9519 -12215.5379 61.8525 453799.3727 -9.2485 -5.1432 SMD 1300800 -15.9892 -10.125 -2.92391 0 0 -326.974 PRESSURE: 1300800 -11578.1 -67.2315 139.213 -67.2315 -11851.8 -86.4886 138.863 -104.294 -13049.4 GPRESSURE: 1300800 732.314 74.772 16.4244 4.05467 385.388 -0.758185 130.416 -8.90519 -794.127 PRESSAVG: 1300800 736.34 55.3717 75.9742 55.3717 396.425 -15.7993 73.9443 -39.3504 -1045.6 GPRESSAVG: 1300800 733.243 60.6389 74.2183 56.8516 388.846 -10.0612 85.9899 -38.9009 -1053.17 ENERGY: 1300800 6270.0538 12209.5307 5028.4431 234.3893 -113631.7409 1375.4971 1.4687 0.0000 35071.7672 -53440.5910 307.2770 -88512.3582 -53253.4006 308.2726 -12159.7847 107.8583 454827.0799 29.0556 22.9728 SMD 1300900 -16.5329 -9.70571 -3.46995 0 0 -289.106 PRESSURE: 1300900 -11195.5 124.549 25.7668 124.549 -11775.9 136.04 21.2825 122.739 -13354.8 GPRESSURE: 1300900 668.688 98.7627 -151.729 86.0177 824.708 274.96 125.41 199.226 -1051.27 PRESSAVG: 1300900 787.995 12.4895 121.392 12.4895 405.582 4.5549 116.805 -12.3284 -1136.64 GPRESSAVG: 1300900 785.523 13.425 125.458 10.7618 416.573 8.99319 111.668 -9.83257 -1135.79 ENERGY: 1300900 6401.9205 12102.5745 5024.3877 231.1136 -113710.4576 1503.3716 2.3206 0.0000 34980.7534 -53464.0158 306.4796 -88444.7692 -53279.4181 307.1719 -12108.7336 147.3757 455345.6430 18.9777 22.1007 SMD 1301000 -16.6647 -9.66284 -3.90832 0 0 -258.718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1301000 -10847 -183.503 -236.821 -183.503 -11603.2 6.71257 -244.298 -12.9415 -12689.3 GPRESSURE: 1301000 820.16 -15.3013 -40.0807 -50.9169 550.06 26.0706 92.9241 -44.2196 -725.049 PRESSAVG: 1301000 732.463 6.79476 147.339 6.79476 520.316 13.3426 142.099 -0.530594 -1235.08 GPRESSAVG: 1301000 733.608 6.66879 146.439 9.18429 511.309 5.37214 148.689 -8.23373 -1224.93 TIMING: 1301000 CPU: 30260.2, 0.0233253/step Wall: 30260.2, 0.0233253/step, 30.446 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1301000 6342.3111 12097.3477 5050.0553 256.8353 -113578.1065 1247.4223 3.1769 0.0000 35140.3833 -53440.5746 307.8782 -88580.9579 -53251.9775 307.2775 -11713.1347 215.0570 455778.4706 5.8988 6.6622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1301000 WRITING COORDINATES TO DCD FILE AT STEP 1301000 WRITING COORDINATES TO RESTART FILE AT STEP 1301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1301000 FINISHED WRITING RESTART VELOCITIES SMD 1301100 -17.2191 -9.28842 -3.98889 0 0 -253.189 PRESSURE: 1301100 -11153.1 -102.468 80.292 -102.468 -12182.9 -309.534 75.9852 -334.559 -13010.2 GPRESSURE: 1301100 813.879 -37.1569 143.548 82.6207 486.513 -170.923 39.3803 -179.627 -886.143 PRESSAVG: 1301100 688.015 -134.885 169.225 -134.885 351.126 6.94441 164.288 -15.6603 -1014.18 GPRESSAVG: 1301100 693.484 -133.025 165.652 -142.986 354.379 -0.191197 155.122 -15.7562 -1019.27 ENERGY: 1301100 6373.5743 12194.3519 5035.8662 241.8315 -113619.9298 1259.2838 2.2942 0.0000 35112.6480 -53400.0799 307.6352 -88512.7279 -53216.7747 308.0371 -12115.3794 138.0831 455315.8772 8.3190 9.5320 SMD 1301200 -17.7668 -9.06448 -5.05272 0 0 -179.345 PRESSURE: 1301200 -11016.5 -176.957 129.658 -176.957 -12239.7 -114.304 127.334 -143.867 -13840.6 GPRESSURE: 1301200 973.19 -45.8732 59.6382 34.5073 220.909 -58.1559 159.734 -139.785 -1243.49 PRESSAVG: 1301200 830.558 -12.7176 96.3912 -12.7176 437.617 4.4047 96.5889 -20.3785 -1142.63 GPRESSAVG: 1301200 830.905 -11.3483 101.068 -0.302838 445.011 8.78761 100.043 -16.3934 -1142.87 ENERGY: 1301200 6366.5861 12090.5990 5066.1960 245.8912 -113597.3279 1232.5436 2.4001 0.0000 35159.7721 -53433.3398 308.0481 -88593.1119 -53249.0703 307.9304 -12365.5858 -16.4629 455516.9873 41.8487 44.3472 SMD 1301300 -18.3093 -8.53729 -5.69906 0 0 -134.507 PRESSURE: 1301300 -11025.8 -104.003 156.688 -104.003 -11826.4 26.0164 156.087 -2.70118 -13617 GPRESSURE: 1301300 687.814 -91.426 11.838 -50.8788 208.076 -201.596 -11.7294 -97.3151 -1290.15 PRESSAVG: 1301300 686.317 -120.466 51.5646 -120.466 458.357 14.1139 50.6058 -20.0119 -1172.9 GPRESSAVG: 1301300 683.984 -126.473 53.5695 -134.148 453.82 12.5015 47.6869 -18.3138 -1171.25 ENERGY: 1301300 6415.5064 12153.6400 5033.2631 248.6333 -113370.0351 1113.3809 2.1754 0.0000 34888.1434 -53515.2926 305.6682 -88403.4359 -53329.0562 307.0323 -12156.4155 -131.4200 455329.8774 -9.4093 -11.1493 SMD 1301400 -18.3996 -8.45709 -6.06434 0 0 -109.198 PRESSURE: 1301400 -11383.2 7.28151 375.81 7.28151 -11700.7 -49.2634 376.805 -72.7871 -13667.9 GPRESSURE: 1301400 969.56 -35.1984 122.703 -4.06109 611.504 103.657 134.246 -20.2748 -1149.99 PRESSAVG: 1301400 781.996 46.1192 202.439 46.1192 446.961 96.0825 205.558 71.8607 -1197.7 GPRESSAVG: 1301400 787.68 46.2565 195.954 55.8211 445.73 101.983 222.916 63.0436 -1199.67 ENERGY: 1301400 6304.0437 12175.6750 4996.1329 246.9291 -113326.7012 1199.3393 1.7553 0.0000 34940.1554 -53462.6705 306.1239 -88402.8258 -53277.9320 306.6359 -12250.5808 143.6919 455728.2945 10.4204 11.2464 SMD 1301500 -18.0769 -8.33533 -6.09113 0 0 -107.406 PRESSURE: 1301500 -12065.2 163.286 204.332 163.286 -11994.8 -196.816 196.634 -213.655 -12995.1 GPRESSURE: 1301500 439.052 -21.4878 148.51 68.3594 674.613 -115.501 110.528 -128.38 -966.047 PRESSAVG: 1301500 741.32 92.8767 175.156 92.8767 412.771 -98.6441 172.189 -117.82 -1094.75 GPRESSAVG: 1301500 736.751 91.2634 173.794 94.1823 419.415 -95.5931 162.305 -112.893 -1101.07 ENERGY: 1301500 6308.0480 12143.6286 4995.9180 237.2372 -113479.4933 1121.0347 1.8860 0.0000 35091.1910 -53580.5495 307.4472 -88671.7405 -53396.6848 306.7445 -12351.6755 49.2062 455338.5268 19.7795 18.3658 SMD 1301600 -17.6267 -8.55857 -6.47507 0 0 -80.7994 PRESSURE: 1301600 -11233 138.379 435.43 138.379 -11883.9 29.8571 429.327 15.713 -12632.6 GPRESSURE: 1301600 788.212 -50.5827 313.72 -86.9596 738.525 180.922 137.171 102.888 -668.421 PRESSAVG: 1301600 630.779 72.6825 128.568 72.6825 500.123 59.0565 126.357 42.3751 -1228.45 GPRESSAVG: 1301600 622.507 69.5804 131.999 68.692 495.271 59.8012 127.119 40.3688 -1227.95 ENERGY: 1301600 6354.7193 12109.5973 4990.3895 242.3239 -113743.5178 1309.4036 0.9304 0.0000 35206.7855 -53529.3684 308.4600 -88736.1539 -53348.2728 307.5375 -11916.5144 286.1053 455116.7556 -32.5160 -36.7228 SMD 1301700 -17.1365 -8.76481 -6.27893 0 0 -94.4964 PRESSURE: 1301700 -11709.5 386.908 164.119 386.908 -11615.8 -313.077 146.258 -328.723 -13323.4 GPRESSURE: 1301700 589.072 225.048 143.167 219.403 662.412 -155.27 132.924 -288.941 -1265.31 PRESSAVG: 1301700 692.379 65.5469 95.8763 65.5469 417.803 78.2705 81.332 60.1026 -1156.13 GPRESSAVG: 1301700 695.917 66.8358 97.0628 77.5559 418.569 72.72 78.633 61.6915 -1153.47 ENERGY: 1301700 6440.9839 12152.6639 4926.5399 248.3465 -113450.9236 1226.1918 1.2649 0.0000 35011.3445 -53443.5882 306.7476 -88454.9327 -53261.4560 308.1888 -12216.2563 -4.6077 455666.0786 -15.3146 -12.9956 SMD 1301800 -16.9951 -8.53162 -6.44167 0 0 -83.2588 PRESSURE: 1301800 -11282.5 488.548 204.472 488.548 -11314.3 37.3841 186.025 26.2797 -12944.6 GPRESSURE: 1301800 790.303 212.581 169.503 87.1841 634.737 101.976 68.3489 57.2267 -1051.72 PRESSAVG: 1301800 711.148 143.007 27.2098 143.007 581.163 27.1411 6.49098 15.4681 -1196.59 GPRESSAVG: 1301800 711.747 150.812 32.3804 134.869 573.571 29.8709 6.70805 7.36474 -1190.99 ENERGY: 1301800 6337.5943 12175.2997 4975.0910 225.9165 -113561.2187 1408.2718 1.1960 0.0000 34950.9366 -53486.9128 306.2184 -88437.8494 -53301.5965 306.6518 -11847.1204 124.4398 455710.8824 31.9063 31.4417 SMD 1301900 -17.0589 -8.38303 -6.1177 0 0 -105.838 PRESSURE: 1301900 -11940.8 107.881 220.395 107.881 -11521.5 274.269 204.42 267.719 -13565.2 GPRESSURE: 1301900 375.863 -64.7891 65.874 -55.3541 328.988 167.773 20.6158 204.884 -1508.44 PRESSAVG: 1301900 599.401 67.52 81.4431 67.52 494.927 104.493 63.8678 93.5838 -1127.8 GPRESSAVG: 1301900 596.354 70.438 85.3505 69.7308 504.251 100.285 66.9494 95.0904 -1127.99 ENERGY: 1301900 6422.7848 12146.4214 5008.5795 245.2746 -113499.5002 1293.5670 0.9733 0.0000 34889.4244 -53492.4751 305.6794 -88381.8996 -53308.7731 307.1396 -12342.5046 -267.8627 455870.7389 -11.1564 -9.1281 SMD 1302000 -16.8478 -8.46757 -6.38906 0 0 -87.0527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1302000 -11999.6 522.819 193.398 522.819 -11322.8 220.697 180.396 217.184 -13662.3 GPRESSURE: 1302000 770.424 340.115 169.126 176.483 699.738 247.96 55.8369 347.066 -1517.04 PRESSAVG: 1302000 632.985 141.518 106.12 141.518 581.059 191.65 91.388 187.74 -1167.48 GPRESSAVG: 1302000 644.902 131.127 98.5114 125.251 585.58 182.147 87.4917 196.6 -1170.85 TIMING: 1302000 CPU: 30283.5, 0.0232791/step Wall: 30283.5, 0.0232791/step, 30.3792 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1302000 6374.2329 12116.2141 4972.1445 253.6845 -113658.5063 1433.2778 1.2635 0.0000 35033.9970 -53473.6922 306.9461 -88507.6892 -53298.6681 307.1839 -12328.2475 -15.6257 455630.5445 15.5221 19.8772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1302000 WRITING COORDINATES TO DCD FILE AT STEP 1302000 WRITING COORDINATES TO RESTART FILE AT STEP 1302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1302000 FINISHED WRITING RESTART VELOCITIES SMD 1302100 -16.896 -8.53402 -6.51659 0 0 -78.2621 PRESSURE: 1302100 -11885.1 285.349 13.5426 285.349 -11091.8 260.067 10.8199 260.676 -13502.2 GPRESSURE: 1302100 670.313 134.402 27.6982 -9.41945 1036.65 122.528 135.652 338.512 -1176.84 PRESSAVG: 1302100 669.025 208.914 135.325 208.914 648.837 98.4021 127.945 100.18 -1275.55 GPRESSAVG: 1302100 662.594 204.683 129.336 208.586 644.724 106.9 127.22 105.077 -1274.17 ENERGY: 1302100 6374.9607 12173.4090 4969.2571 281.3759 -113723.1816 1480.3618 0.7931 0.0000 35092.3908 -53350.6333 307.4577 -88443.0240 -53165.6252 308.0600 -12159.6919 176.7084 455462.9243 14.1047 11.0486 SMD 1302200 -17.2422 -8.5712 -6.23398 0 0 -97.9671 PRESSURE: 1302200 -12018.9 215.488 -157.43 215.488 -11446.5 93.2089 -171.559 91.701 -13036.4 GPRESSURE: 1302200 353.622 128.322 -104.743 79.4284 674.66 21.3845 -110.093 -58.8974 -1019.03 PRESSAVG: 1302200 454.013 124.95 131.047 124.95 674.42 204.405 124.108 201.851 -1102.87 GPRESSAVG: 1302200 450.27 144.081 138.618 146.947 671.07 204.443 123.31 192.483 -1106.66 ENERGY: 1302200 6411.7766 12132.6238 5002.5338 248.9873 -113608.8098 1433.5263 1.3772 0.0000 35059.6875 -53318.2973 307.1712 -88377.9848 -53140.3658 308.0098 -12167.2459 3.0833 456082.7649 8.5213 4.8933 SMD 1302300 -16.9607 -7.95804 -5.77895 0 0 -129.651 PRESSURE: 1302300 -11711.8 47.7841 -125.779 47.7841 -11533.9 206.442 -135.416 193.084 -12568.8 GPRESSURE: 1302300 790.394 -43.3651 -142.323 -183.232 843.241 12.674 -50.0594 191.207 -722.708 PRESSAVG: 1302300 472.993 142.132 14.3892 142.132 619.511 88.8614 3.31867 81.2986 -1079.4 GPRESSAVG: 1302300 479.489 133.99 9.91826 143.121 619.009 95.2935 5.67754 81.9283 -1080.66 ENERGY: 1302300 6414.4202 12154.2775 4988.5805 253.1933 -113786.1697 1500.8243 1.3500 0.0000 35152.6580 -53320.8659 307.9857 -88473.5240 -53133.9988 307.6781 -11938.1690 303.6426 456204.7710 4.3682 5.9444 SMD 1302400 -16.8718 -8.0113 -6.32766 0 0 -91.5969 PRESSURE: 1302400 -11582.4 94.9996 32.1754 94.9996 -11445.6 194.044 22.1207 180.576 -12517 GPRESSURE: 1302400 736.76 110.318 -88.3914 30.1349 775.42 -58.8837 -53.9411 -65.6671 -951.135 PRESSAVG: 1302400 516.903 73.5922 70.4917 73.5922 493.648 97.8228 59.758 84.4168 -1016.03 GPRESSAVG: 1302400 511.408 67.1363 69.5084 64.0583 499.529 91.7087 57.7964 87.0474 -1021.99 ENERGY: 1302400 6346.3725 12310.8921 4977.2302 248.0973 -113429.4486 1223.1303 1.2858 0.0000 35031.8760 -53290.5645 306.9275 -88322.4405 -53105.3891 307.8406 -11848.3338 187.0151 456600.7661 -1.8266 -3.6827 SMD 1302500 -16.9379 -8.31412 -6.47215 0 0 -81.6271 PRESSURE: 1302500 -12228 -252.19 92.1417 -252.19 -11820.6 520.592 77.7593 513.442 -13558.9 GPRESSURE: 1302500 243.627 19.1009 -30.2999 -71.5367 122.369 384.738 -70.5305 469.706 -1459.35 PRESSAVG: 1302500 660.946 45.0636 86.8626 45.0636 426.146 180.216 75.8035 171.105 -1059.15 GPRESSAVG: 1302500 665.817 50.7465 75.6981 53.3564 420.583 182.287 72.105 167.079 -1053.65 ENERGY: 1302500 6451.3761 12180.1899 4999.6236 240.4210 -113525.1526 1145.2980 0.8649 0.0000 35195.3591 -53312.0200 308.3598 -88507.3790 -53124.6378 308.3307 -12535.8200 -364.4520 455527.6630 9.3135 10.9179 SMD 1302600 -17.315 -8.32381 -6.61679 0 0 -71.6478 PRESSURE: 1302600 -10928.1 -278.115 172.122 -278.115 -11470.9 643.23 155.18 641.656 -12817.5 GPRESSURE: 1302600 1365.12 -150.67 57.0985 -93.1708 681.259 337.234 172.951 414.802 -588.837 PRESSAVG: 1302600 667.166 86.292 41.8135 86.292 450.345 206.071 26.4478 199.742 -1151.79 GPRESSAVG: 1302600 666.724 90.5342 49.8874 81.4094 445.772 200.429 29.4341 194.953 -1147.97 ENERGY: 1302600 6381.5619 12120.5713 4935.2331 257.2984 -113749.9317 1525.1036 1.1814 0.0000 35216.0785 -53312.9035 308.5414 -88528.9820 -53126.8389 307.8439 -11738.8287 485.8465 455109.1957 -11.4277 -11.8260 SMD 1302700 -17.3749 -8.67958 -6.0609 0 0 -110.34 PRESSURE: 1302700 -12126.1 35.1572 216.088 35.1572 -11949.9 280.563 196.349 285.786 -13037.3 GPRESSURE: 1302700 402.769 130.754 137.319 274.784 133.122 219.338 125.825 252.423 -883.811 PRESSAVG: 1302700 697.775 114.941 98.2193 114.941 417.05 222.11 78.0978 222.165 -1163.03 GPRESSAVG: 1302700 698.667 110.057 99.0377 113.075 421.067 216.342 74.7894 229.342 -1161.87 ENERGY: 1302700 6340.9792 12113.2458 5028.9387 245.5930 -113398.6940 1196.2178 1.3281 0.0000 35168.7183 -53303.6732 308.1264 -88472.3915 -53113.1844 308.0434 -12371.0659 -115.9733 455519.5316 -16.0692 -14.0450 SMD 1302800 -18.007 -8.91978 -6.02262 0 0 -113.069 PRESSURE: 1302800 -11470.3 -302.054 37.578 -302.054 -11999.3 117.267 21.7221 119.041 -13183.7 GPRESSURE: 1302800 779.827 46.8387 32.2013 -167.023 340.744 -76.6931 -25.0189 146.554 -1061.56 PRESSAVG: 1302800 650.787 8.11872 99.1623 8.11872 494.114 127.533 84.8079 131.135 -1177.75 GPRESSAVG: 1302800 643.546 11.6011 100.884 9.7894 493.425 132.676 79.9877 135.352 -1181.1 ENERGY: 1302800 6433.2167 12171.9422 4969.8411 242.8586 -113675.9434 1253.8022 0.9474 0.0000 35209.1652 -53394.1700 308.4808 -88603.3352 -53205.2840 307.2716 -12217.7717 19.6711 454748.9392 -10.9508 -14.7103 SMD 1302900 -17.8886 -8.62076 -6.50366 0 0 -79.7161 PRESSURE: 1302900 -11272.3 -53.7596 -37.2563 -53.7596 -11597.2 474.393 -61.8874 471.247 -12429.7 GPRESSURE: 1302900 816.613 -90.8226 170.945 -142.889 676.406 253.93 158.024 153.73 -507.338 PRESSAVG: 1302900 616.393 3.71074 30.4383 3.71074 503.158 67.7339 11.3024 68.0297 -1068.64 GPRESSAVG: 1302900 624.523 -9.5076 27.9998 1.1341 502.149 76.3959 21.3338 69.3249 -1066.43 ENERGY: 1302900 6407.1293 12213.2648 4963.0191 249.3840 -113421.2013 1149.9461 1.6864 0.0000 35053.3917 -53383.3798 307.1160 -88436.7715 -53197.3081 307.9962 -11766.4036 328.5603 455647.1997 16.9712 20.0806 SMD 1303000 -17.9114 -8.56424 -5.89299 0 0 -122.214 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1303000 -11065.9 207.252 222.508 207.252 -11795.3 402.911 202.061 403.771 -12838.3 GPRESSURE: 1303000 1049.77 -48.3211 326.658 3.88081 214.921 238.662 251.594 278.548 -1206 PRESSAVG: 1303000 635.773 67.3234 -26.9295 67.3234 482.745 85.3859 -47.8449 84.0903 -1077.45 GPRESSAVG: 1303000 641.418 63.5604 -22.7931 62.7784 486.932 84.8581 -52.8764 83.5852 -1087.75 TIMING: 1303000 CPU: 30306.8, 0.0232736/step Wall: 30306.8, 0.0232736/step, 30.3656 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1303000 6345.4618 12168.3925 5031.2586 261.7369 -113470.3786 1141.6281 1.7728 0.0000 35181.2756 -53338.8522 308.2365 -88520.1277 -53152.3487 307.9542 -11899.8480 19.5625 455946.2591 13.6887 13.5346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1303000 WRITING COORDINATES TO DCD FILE AT STEP 1303000 WRITING COORDINATES TO RESTART FILE AT STEP 1303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1303000 FINISHED WRITING RESTART VELOCITIES SMD 1303100 -18.0008 -8.52434 -5.57929 0 0 -144.079 PRESSURE: 1303100 -11432.2 -2.35992 470.633 -2.35992 -11867.3 162.118 452.252 174.708 -13190.9 GPRESSURE: 1303100 611.371 118.869 342 -61.8869 184.47 59.4226 171.311 55.3377 -1399.15 PRESSAVG: 1303100 598.388 -10.2348 99.7052 -10.2348 493.935 3.75427 77.0961 11.709 -1113.84 GPRESSAVG: 1303100 591.527 -4.71485 87.1747 -6.80346 490.191 -0.147236 80.6889 18.0886 -1103.69 ENERGY: 1303100 6432.9498 12160.4200 4979.9120 231.4330 -113645.1222 1370.2863 1.7503 0.0000 35088.5093 -53379.8616 307.4237 -88468.3708 -53197.0397 308.3685 -12163.4707 -201.1022 456420.1315 -7.1721 -7.3249 SMD 1303200 -17.7187 -8.5766 -5.80878 0 0 -128.204 PRESSURE: 1303200 -11963.6 137.682 427.983 137.682 -11334.7 82.6275 408.335 93.3988 -13335.1 GPRESSURE: 1303200 114.12 39.9435 219.18 76.1593 596.699 39.6523 322.501 30.2626 -1583.37 PRESSAVG: 1303200 502.196 -31.6518 175.572 -31.6518 566.496 151.05 155.744 161.025 -1030.98 GPRESSAVG: 1303200 507.793 -26.1436 183.093 -33.2098 563.353 144.213 143.394 151.013 -1024.58 ENERGY: 1303200 6374.4355 12233.9835 5000.9007 245.1735 -113445.6141 1218.6546 1.5904 0.0000 34992.5829 -53378.2931 306.5832 -88370.8760 -53190.8172 307.7716 -12211.1589 -290.8492 457044.3489 12.5711 15.5205 SMD 1303300 -17.1988 -8.47472 -6.07024 0 0 -110.108 PRESSURE: 1303300 -11851.5 -44.7839 109.505 -44.7839 -11827.9 -221.855 91.7248 -206.585 -12979.9 GPRESSURE: 1303300 312.194 -90.4012 151.581 93.7603 398.654 -73.7397 195.277 -41.3613 -961.091 PRESSAVG: 1303300 517.155 30.4983 109.6 30.4983 488.077 101.757 92.0371 116.274 -1038.7 GPRESSAVG: 1303300 510.803 37.963 108.146 34.7359 503.473 105.291 106.833 113.438 -1040.3 ENERGY: 1303300 6415.7762 12143.3094 5013.0054 262.7747 -113699.2054 1414.9977 1.5047 0.0000 35035.7323 -53412.1049 306.9613 -88447.8373 -53221.0423 308.0677 -12219.7779 -83.4143 455714.3311 -11.1571 -8.6749 SMD 1303400 -17.1021 -9.10136 -5.87616 0 0 -123.661 PRESSURE: 1303400 -12020.8 -296.246 237.58 -296.246 -12148.8 -58.0912 227.22 -58.0944 -13225.1 GPRESSURE: 1303400 581.351 -19.7781 238.123 11.2546 215.933 93.8973 124.114 -0.378776 -988.757 PRESSAVG: 1303400 580.889 66.178 96.2064 66.178 538.906 40.7527 81.1331 48.9187 -1072.06 GPRESSAVG: 1303400 581.229 54.4677 98.5093 56.5259 539.146 55.0927 85.7416 55.5228 -1071.98 ENERGY: 1303400 6392.8253 12243.0509 4979.8266 251.9840 -113530.7118 1284.4455 1.0977 0.0000 35029.5139 -53347.9678 306.9068 -88377.4817 -53160.1157 308.1757 -12464.8980 -63.8243 456085.4372 15.9121 16.1302 SMD 1303500 -16.9323 -8.91371 -5.59774 0 0 -143.076 PRESSURE: 1303500 -11783.2 -2.39856 15.5463 -2.39856 -12257.9 80.9593 -4.20273 78.7412 -13168 GPRESSURE: 1303500 725.858 195.05 -72.4025 2.35029 226.384 47.0505 23.2312 263.436 -713.093 PRESSAVG: 1303500 663.439 15.0232 104.792 15.0232 471.395 35.4998 90.6676 36.7487 -1109.61 GPRESSAVG: 1303500 661.346 11.6632 113.354 24.59 463.794 14.2728 80.7633 30.756 -1108.44 ENERGY: 1303500 6418.8412 12260.6515 4994.8173 267.4806 -113781.7144 1263.5728 1.7677 0.0000 35233.9542 -53340.6293 308.6980 -88574.5835 -53155.4653 307.8617 -12403.0295 79.7164 455146.3647 8.4090 5.5656 SMD 1303600 -16.9971 -8.98239 -5.85864 0 0 -125.018 PRESSURE: 1303600 -11526.9 63.6203 56.9055 63.6203 -12180 -367.117 36.6762 -368.622 -13780.1 GPRESSURE: 1303600 645.244 -98.4426 217.092 -41.282 291.621 9.2791 274.155 -94.7834 -1418.23 PRESSAVG: 1303600 533.926 139.394 30.8273 139.394 652.098 -45.3167 12.1189 -47.0026 -1151.21 GPRESSAVG: 1303600 529.337 141.038 22.0721 138.168 650.093 -27.1894 25.7075 -47.7551 -1155.51 ENERGY: 1303600 6390.3117 12167.0002 4948.6438 247.1136 -113436.2391 1155.4710 1.6449 0.0000 35139.3524 -53386.7016 307.8692 -88526.0539 -53197.1608 308.8725 -12495.6703 -160.4537 455676.6816 11.6039 7.9730 SMD 1303700 -17.3822 -8.74966 -6.1585 0 0 -104.253 PRESSURE: 1303700 -12047.3 377.44 -126.161 377.44 -11359.1 340.797 -139.95 339.615 -13284.3 GPRESSURE: 1303700 126.147 270.295 -2.54872 187.739 990.391 237.297 -46.9225 261.551 -1168.32 PRESSAVG: 1303700 578.954 67.0133 9.20936 67.0133 557.383 79.8829 -10.462 80.0489 -1098.31 GPRESSAVG: 1303700 579.782 67.5218 12.0028 53.5661 567.769 74.5864 -14.456 76.686 -1104.35 ENERGY: 1303700 6399.0378 12182.6067 4974.7951 250.6973 -113595.5440 1384.7622 0.6423 0.0000 35132.2485 -53270.7541 307.8069 -88403.0026 -53084.6557 307.8949 -12230.2303 -17.2616 455629.6788 12.6743 14.4001 SMD 1303800 -17.2178 -8.65958 -6.12907 0 0 -106.367 PRESSURE: 1303800 -11665.7 351.726 -256.503 351.726 -11965 -82.4262 -271.225 -85.0276 -13938.2 GPRESSURE: 1303800 384.805 216.324 -309.392 312.514 310.025 -174.141 -125.679 83.8061 -1436.56 PRESSAVG: 1303800 522.327 162.33 11.0216 162.33 625.377 48.3387 -1.91523 48.0532 -1153.07 GPRESSAVG: 1303800 524.297 167.444 16.0807 165.392 609.814 47.9571 1.91807 60.97 -1144.8 ENERGY: 1303800 6462.0867 12201.7604 4922.8787 239.9291 -113248.3187 1102.2725 1.1905 0.0000 35011.8528 -53306.3479 306.7521 -88318.2007 -53128.3809 308.0898 -12522.9708 -247.2446 455683.4755 -1.7893 -3.5624 SMD 1303900 -17.3135 -8.69298 -6.37749 0 0 -89.1772 PRESSURE: 1303900 -11084.4 518.824 111.014 518.824 -11681.7 351.06 97.7366 347.604 -12953.1 GPRESSURE: 1303900 1381 273.587 -41.7498 170.464 846.099 132.511 66.5001 327.187 -765.928 PRESSAVG: 1303900 734.181 239.133 -8.45359 239.133 461.489 148.348 -21.9031 142.205 -1239.92 GPRESSAVG: 1303900 738.85 243.745 -10.0737 245.811 462.64 146.528 -37.4939 142.378 -1243.23 ENERGY: 1303900 6420.3621 12147.5543 4990.4608 259.2014 -113793.2450 1422.3783 0.4186 0.0000 35194.1590 -53358.7104 308.3493 -88552.8694 -53169.9880 308.5261 -11906.3834 487.0572 455125.3441 -14.7508 -13.9121 SMD 1304000 -17.9793 -7.98553 -6.50162 0 0 -80.6222 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1304000 -11384.2 338.337 215.511 338.337 -11648.1 287.917 205.249 278.128 -13039.2 GPRESSURE: 1304000 1057.98 57.2453 132.368 92.8068 775.295 215.452 124.433 153.523 -764.709 PRESSAVG: 1304000 549.79 177.428 43.6897 177.428 486.56 202.035 34.7582 194.636 -1063.61 GPRESSAVG: 1304000 546.811 179.366 41.1193 173.042 490.126 201.276 48.1752 179.139 -1060.02 TIMING: 1304000 CPU: 30330, 0.0232169/step Wall: 30330, 0.0232169/step, 30.2852 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1304000 6295.9200 12085.1025 5036.3366 256.3757 -113468.3460 1204.4075 1.0733 0.0000 35102.7048 -53486.4256 307.5481 -88589.1304 -53300.8498 307.6749 -12023.8430 356.1882 455060.3601 -9.0866 -7.6959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1304000 WRITING COORDINATES TO DCD FILE AT STEP 1304000 WRITING COORDINATES TO RESTART FILE AT STEP 1304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1304000 FINISHED WRITING RESTART VELOCITIES SMD 1304100 -18.4675 -7.67607 -6.7013 0 0 -66.8178 PRESSURE: 1304100 -11479 345.68 210.616 345.68 -11941 -165.007 200.434 -170.805 -13502.2 GPRESSURE: 1304100 691.795 240.576 52.9359 282.888 480.12 48.432 176.651 72.0668 -1369.54 PRESSAVG: 1304100 522.486 180.169 39.4369 180.169 600.904 38.1604 31.8942 29.4931 -1102.37 GPRESSAVG: 1304100 517.976 174.936 44.9605 187.801 595.756 37.4618 19.5216 39.8455 -1105.93 ENERGY: 1304100 6407.8745 12167.4238 5020.7220 236.4975 -113438.2059 1131.3831 1.0827 0.0000 35014.5314 -53458.6908 306.7755 -88473.2222 -53275.0834 307.5887 -12307.4168 -65.8753 454757.1107 7.0065 2.5994 SMD 1304200 -18.3787 -8.0939 -6.4267 0 0 -85.9662 PRESSURE: 1304200 -11786.9 145.696 117.36 145.696 -11824.5 -2.51059 113.666 -4.25067 -13141.8 GPRESSURE: 1304200 316.684 44.8769 148.203 119.203 310.287 -5.285 27.1924 38.9467 -1069.1 PRESSAVG: 1304200 560.585 38.2148 86.3385 38.2148 611.132 47.4762 77.8646 43.4105 -1104.64 GPRESSAVG: 1304200 564.876 33.7132 74.9177 50.345 610.054 49.1372 85.5989 46.6611 -1108.09 ENERGY: 1304200 6312.6956 12212.3040 5097.3306 262.3746 -113602.2228 1168.2219 1.1759 0.0000 35045.9302 -53502.1900 307.0506 -88548.1202 -53313.5050 308.1005 -12251.0407 -147.3762 455440.0502 22.3578 22.2810 LDB: ============= START OF LOAD BALANCING ============== 30379 LDB: ============== END OF LOAD BALANCING =============== 30379 SMD 1304300 -18.4846 -7.95878 -5.96101 0 0 -118.392 PRESSURE: 1304300 -11462.1 168.029 -72.1311 168.029 -11653 30.0819 -80.7197 26.5099 -13477.9 GPRESSURE: 1304300 738.765 110.419 -14.7673 221.753 334.669 61.9003 -8.35015 -149.617 -1160.95 PRESSAVG: 1304300 548.095 99.6733 32.6301 99.6733 593.699 30.2558 28.5333 29.4278 -1132.52 GPRESSAVG: 1304300 560.928 110.428 47.5155 86.9412 600.532 28.0533 17.2578 19.6473 -1136.26 ENERGY: 1304300 6279.7095 12055.0508 5035.0645 244.5273 -113486.6545 1248.0757 1.1922 0.0000 35125.8187 -53497.2159 307.7506 -88623.0346 -53311.5140 307.4574 -12197.6826 -29.1726 455005.7320 3.0900 8.3990 LDB: ============= START OF LOAD BALANCING ============== 30381.4 LDB: TIME 30381.4 LOAD: AVG 1.54822 MAX 1.59267 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26396 LDB: TIME 30381.4 LOAD: AVG 1.54822 MAX 1.59267 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26396 LDB: ============== END OF LOAD BALANCING =============== 30381.4 SMD 1304400 -18.6618 -7.64206 -5.72366 0 0 -134.952 PRESSURE: 1304400 -11235.5 128.534 420.989 128.534 -11577.4 28.9365 410.403 25.2886 -13395.4 GPRESSURE: 1304400 945.225 56.7137 288.38 125.735 581.323 73.3015 177.649 130.011 -924.669 PRESSAVG: 1304400 617.489 14.589 54.7658 14.589 602.851 11.0837 42.0333 8.62305 -1186.12 GPRESSAVG: 1304400 615.506 2.9721 41.1942 17.9729 603.661 15.6241 48.7036 22.426 -1184.23 ENERGY: 1304400 6342.4099 12173.5534 4994.2470 258.8734 -113734.1028 1400.3830 0.6279 0.0000 35021.3795 -53542.6287 306.8355 -88564.0083 -53358.9459 307.3703 -12069.4585 200.6263 454665.5484 11.4076 11.6443 SMD 1304500 -18.9722 -7.4283 -5.98842 0 0 -116.626 PRESSURE: 1304500 -12098.8 119.755 199.761 119.755 -12041.1 275.906 193.638 271.281 -13753.6 GPRESSURE: 1304500 273.698 105 -93.6438 295.208 155.946 266.787 58.7539 243.729 -1428.31 PRESSAVG: 1304500 671.057 19.3066 140.672 19.3066 521.569 142.934 133.653 140.105 -1178.49 GPRESSAVG: 1304500 670.031 29.104 135.209 13.8096 522.084 146.251 123.661 127.142 -1177.84 ENERGY: 1304500 6295.1458 12317.8913 5041.4187 247.0206 -113246.5810 966.7343 0.4001 0.0000 34827.7116 -53550.2585 305.1387 -88377.9701 -53362.8599 306.8384 -12631.1627 -332.8876 456828.5678 4.7106 4.7588 SMD 1304600 -19.0907 -7.44165 -5.66503 0 0 -139.164 PRESSURE: 1304600 -11674.4 -314.969 380.419 -314.969 -11487.5 282.995 377.174 279.393 -13355.5 GPRESSURE: 1304600 1006.41 -76.8042 148.466 55.7656 589.625 231.75 274.337 278.893 -1067.17 PRESSAVG: 1304600 728.055 47.1699 109.007 47.1699 547.236 104.405 103.453 100.24 -1159.62 GPRESSAVG: 1304600 721.443 48.8105 122.613 49.3356 551.361 94.692 112.599 100.161 -1149.58 ENERGY: 1304600 6381.7540 12114.2654 4989.6530 245.6871 -113936.8622 1556.4678 1.0623 0.0000 35112.5902 -53535.3823 307.6347 -88647.9726 -53348.5644 307.6807 -12172.4637 176.2891 455546.4191 38.5574 41.0756 SMD 1304700 -19.2266 -7.53997 -5.92513 0 0 -121.162 PRESSURE: 1304700 -11697.8 -87.3802 213.54 -87.3802 -11856.4 343.071 193.248 331.832 -13723.7 GPRESSURE: 1304700 692.362 95.026 139.548 43.537 529.783 338.15 184.278 342.771 -1497.01 PRESSAVG: 1304700 723.61 59.6685 116.534 59.6685 520.718 215.722 102.919 209.136 -1173 GPRESSAVG: 1304700 721.652 45.3618 117.637 65.558 513.987 214.479 105.055 220.288 -1181.57 ENERGY: 1304700 6470.9047 12190.0730 5032.1335 256.7988 -113619.4614 1236.0819 1.6720 0.0000 34912.4920 -53519.3057 305.8815 -88431.7977 -53342.2240 307.1775 -12425.9572 -91.6218 456020.4333 23.7759 18.0231 SMD 1304800 -19.0548 -7.4916 -6.02135 0 0 -114.547 PRESSURE: 1304800 -11451.8 395.517 511.247 395.517 -11975.2 282.465 480.072 272.654 -13540.6 GPRESSURE: 1304800 520.496 322.493 392.103 266.505 327.559 214.366 336.673 293.575 -1377.22 PRESSAVG: 1304800 632.831 152.287 193.366 152.287 526.923 135.741 167.472 124.337 -1186.29 GPRESSAVG: 1304800 629.509 156.325 197.115 151.571 532.898 141.519 161.387 115.607 -1189.14 ENERGY: 1304800 6408.2792 12104.6055 5006.9188 238.2211 -113332.1958 1110.3507 2.8562 0.0000 34983.6561 -53477.3083 306.5050 -88460.9644 -53294.4565 307.3236 -12322.5466 -176.3883 457252.9839 -8.8468 -8.9119 SMD 1304900 -19.051 -8.02491 -5.68923 0 0 -137.691 PRESSURE: 1304900 -11214.7 460.5 92.8362 460.5 -11724.9 -123.576 73.4192 -130.667 -13415.3 GPRESSURE: 1304900 662.161 306.529 292.343 147.628 388.391 -202.006 246.886 79.7876 -1369.01 PRESSAVG: 1304900 706.176 105.946 155.054 105.946 520.508 14.5063 127.948 4.49889 -1255.06 GPRESSAVG: 1304900 699.73 108.476 155.715 107.133 510.674 18.2663 129.751 1.27448 -1252.85 ENERGY: 1304900 6383.4330 12257.3073 4932.8510 246.1535 -113558.2489 1262.6253 1.0061 0.0000 35128.1832 -53346.6894 307.7713 -88474.8726 -53166.4330 308.3454 -12118.3166 -106.1534 456735.4717 -9.4593 -14.1495 SMD 1305000 -18.7931 -8.27824 -6.02881 0 0 -114.167 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1305000 -11122.1 6.37236 -121.193 6.37236 -11481.5 33.7768 -130.958 33.6441 -13322.1 GPRESSURE: 1305000 780.835 164.331 -110.304 164.784 708.902 -31.8268 144.708 217.76 -1336.9 PRESSAVG: 1305000 716.678 6.14366 122.382 6.14366 538.199 0.515363 108.331 -3.32706 -1267.9 GPRESSAVG: 1305000 726.163 -1.08062 124.34 -6.06459 535.922 6.1937 104.865 8.11121 -1264.7 TIMING: 1305000 CPU: 30353.3, 0.0233146/step Wall: 30353.3, 0.0233146/step, 30.4062 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1305000 6381.6970 12203.6499 4981.2741 237.8168 -113424.0994 1159.0704 0.4457 0.0000 35182.7146 -53277.4309 308.2491 -88460.1455 -53096.0602 307.8164 -11975.2304 50.9467 456430.5671 -4.3413 -0.8713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1305000 WRITING COORDINATES TO DCD FILE AT STEP 1305000 WRITING COORDINATES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART VELOCITIES SMD 1305100 -18.2674 -8.21959 -6.12337 0 0 -107.667 PRESSURE: 1305100 -11338.8 295.468 226.088 295.468 -11846 -112.209 219.984 -110.044 -13475.1 GPRESSURE: 1305100 728.408 71.6419 223.294 215.865 471.124 -175.547 149.476 -107.228 -1208.02 PRESSAVG: 1305100 796.565 -24.2247 145.778 -24.2247 464.516 24.2968 138.042 23.921 -1259.32 GPRESSAVG: 1305100 801.891 -18.9979 132.437 -25.0754 467.325 17.0271 150.145 21.2278 -1249.94 ENERGY: 1305100 6387.1814 12188.3715 5031.0460 253.0601 -113249.4095 1039.0171 0.3666 0.0000 35034.3856 -53315.9813 306.9495 -88350.3669 -53129.0161 307.9751 -12219.9708 -2.8300 457565.7220 0.5876 6.4240 SMD 1305200 -18.7735 -8.2487 -5.85348 0 0 -126.488 PRESSURE: 1305200 -11698.9 360.146 -231.06 360.146 -12857.1 300.314 -248.694 297.902 -13821.8 GPRESSURE: 1305200 281.555 77.1241 -137.961 127.351 -317.744 151.258 -30.9498 261.779 -1483.3 PRESSAVG: 1305200 770.834 52.1586 104.822 52.1586 395.916 27.2291 92.2116 27.7901 -1068 GPRESSAVG: 1305200 781 50.7972 99.3058 56.073 402.554 22.8526 91.7933 27.7071 -1076.34 ENERGY: 1305200 6345.9303 12191.6536 4968.7796 260.7136 -113075.7922 920.5348 1.8368 0.0000 35095.7290 -53290.6143 307.4870 -88386.3434 -53100.9492 307.7258 -12792.6139 -506.4964 457651.6212 32.9166 35.7364 SMD 1305300 -18.98 -8.34514 -5.64052 0 0 -141.353 PRESSURE: 1305300 -10730.3 350.936 272.321 350.936 -11250.9 70.3697 257.285 74.4259 -12609.9 GPRESSURE: 1305300 1358.88 189.928 102.27 224.303 1039.45 400.95 66.096 327.516 -194.938 PRESSAVG: 1305300 812.956 96.3056 154.625 96.3056 348.213 7.913 139.612 6.5765 -1188.81 GPRESSAVG: 1305300 799.874 94.1866 159.099 94.3917 344.696 13.4214 144.785 8.70057 -1195.52 ENERGY: 1305300 6342.6105 12230.4394 5051.4358 250.4239 -113468.1596 1423.9633 1.6145 0.0000 34878.2759 -53289.3964 305.5818 -88167.6722 -53106.8238 308.1393 -11530.3572 734.4648 455229.7380 -9.2140 -16.9815 SMD 1305400 -18.8574 -8.08281 -5.62983 0 0 -142.165 PRESSURE: 1305400 -11139.1 151.147 375.075 151.147 -11358.3 -216.738 355.879 -208.543 -12666.9 GPRESSURE: 1305400 964.561 -72.5572 166.474 -125.092 836.566 -21.6454 249.836 4.66577 -401.35 PRESSAVG: 1305400 664.489 172.165 183.451 172.165 502.619 10.8611 164.969 16.7925 -1162.74 GPRESSAVG: 1305400 665.295 184.171 186.874 168.953 496.794 10.7103 163.044 13.7445 -1157.99 ENERGY: 1305400 6263.2565 12276.2868 4978.1596 239.6059 -113404.0351 1271.3510 1.3571 0.0000 35081.4019 -53292.6163 307.3614 -88374.0182 -53101.6474 307.8697 -11721.4241 466.5922 456271.9664 1.4578 1.3666 SMD 1305500 -18.7747 -7.75082 -5.43607 0 0 -155.698 PRESSURE: 1305500 -11675.2 610.154 502.946 610.154 -11685 -294.279 480.835 -299.557 -12801 GPRESSURE: 1305500 441.524 436.903 412.732 322.477 564.445 -0.759755 256.892 -187.737 -964.064 PRESSAVG: 1305500 504.408 155.28 234.094 155.28 617.81 -44.8093 210.658 -45.3182 -1138.87 GPRESSAVG: 1305500 498.835 148.523 228.724 162.221 620.091 -55.7402 200.096 -37.8667 -1138.28 ENERGY: 1305500 6368.7969 12210.8580 5010.8949 232.6009 -113375.8771 1186.2516 1.9704 0.0000 35100.2187 -53264.2857 307.5263 -88364.5044 -53075.7073 308.0203 -12053.7252 13.9683 455908.2309 -5.5499 -6.4501 SMD 1305600 -19.3367 -7.5321 -5.54265 0 0 -148.362 PRESSURE: 1305600 -11709.5 510.15 295.117 510.15 -12085.7 457.665 285.557 446.558 -13076.1 GPRESSURE: 1305600 418.231 295.643 128.647 318.356 263.855 407.702 83.9566 324.559 -975.377 PRESSAVG: 1305600 654.88 193.04 135.092 193.04 471.878 24.0755 117.664 18.9147 -1061.19 GPRESSAVG: 1305600 657.179 201.824 136.183 184.076 479.737 28.4714 126.892 13.8882 -1071.86 ENERGY: 1305600 6406.4639 12161.3762 5048.8215 250.8509 -113479.3532 1207.7858 1.6016 0.0000 35201.2892 -53201.1641 308.4118 -88402.4532 -53014.7669 308.1960 -12290.3964 -97.7637 455658.0832 21.8571 21.6838 SMD 1305700 -19.937 -8.02178 -5.55377 0 0 -147.659 PRESSURE: 1305700 -11799.2 86.7658 359.173 86.7658 -12516.9 146.442 353.357 138.479 -14016.6 GPRESSURE: 1305700 329.67 -5.50834 84.4732 148.027 -92.5547 87.3054 272.022 49.4331 -1510.13 PRESSAVG: 1305700 618.966 179.96 202.242 179.96 423.057 10.98 193.703 0.469592 -1011.19 GPRESSAVG: 1305700 631.68 171.849 207.228 194.268 421.631 16.2897 184.442 -4.9567 -996.953 ENERGY: 1305700 6401.9165 12232.6755 4987.6444 223.3184 -113488.9010 1204.4779 0.9439 0.0000 35106.1415 -53331.7829 307.5782 -88437.9244 -53144.6667 308.3875 -12777.5890 -424.3392 455835.8646 10.2766 18.7857 SMD 1305800 -20.2203 -7.7573 -5.17616 0 0 -173.964 PRESSURE: 1305800 -11408.8 111.525 28.7312 111.525 -11569.8 313.811 20.129 303.989 -13495.4 GPRESSURE: 1305800 1031.33 -4.15082 2.31532 101.599 887.946 164.494 -23.0963 56.232 -1026.75 PRESSAVG: 1305800 705.15 145.458 84.6746 145.458 468.819 -26.4292 82.5811 -37.4307 -1161.63 GPRESSAVG: 1305800 703.001 155.182 88.4838 122.443 467.393 -29.6416 79.8272 -30.8885 -1167.45 ENERGY: 1305800 6374.6548 12184.9317 5025.2324 249.2947 -113634.6311 1418.0117 0.9708 0.0000 35111.4586 -53270.0765 307.6248 -88381.5350 -53081.4661 308.8306 -12158.0016 297.5093 455874.5755 4.1135 0.9806 SMD 1305900 -19.565 -7.61332 -5.19163 0 0 -172.959 PRESSURE: 1305900 -11995 27.9093 327.409 27.9093 -12427.8 186.257 306.867 174.333 -13685.1 GPRESSURE: 1305900 427.051 21.6146 267.926 202.696 215.058 103.645 42.0061 -30.5386 -1193.15 PRESSAVG: 1305900 725.066 99.0183 58.8158 99.0183 436.259 56.405 46.2087 46.2564 -1160.24 GPRESSAVG: 1305900 721.477 93.5817 59.2018 106.958 435.097 49.4807 49.4755 41.7177 -1168.63 ENERGY: 1305900 6462.1628 12232.1774 5039.6515 235.0184 -113369.8113 1010.7707 1.4768 0.0000 35189.4823 -53199.0715 308.3084 -88388.5538 -53010.0882 308.8235 -12702.6278 -183.6819 456254.6583 0.3632 -4.0205 SMD 1306000 -19.0864 -8.27376 -5.4835 0 0 -152.749 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1306000 -11759.7 -194.304 217.192 -194.304 -11763.7 -317.584 192.149 -315.714 -13116.4 GPRESSURE: 1306000 333.927 -178.632 173.474 -50.8089 484.556 -162.429 157.754 -235.484 -960 PRESSAVG: 1306000 621.045 51.6951 22.7751 51.6951 547.577 -29.9748 -4.81402 -36.1754 -1132.89 GPRESSAVG: 1306000 612.657 58.3986 20.4087 49.1487 532.649 -26.6733 -7.88857 -39.6662 -1118.64 TIMING: 1306000 CPU: 30376.8, 0.0235049/step Wall: 30376.8, 0.0235049/step, 30.6478 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1306000 6447.5501 12187.7356 5049.7851 263.7816 -113325.1092 1130.8175 2.2135 0.0000 35109.7040 -53133.5218 307.6094 -88243.2258 -52945.8314 308.6753 -12213.2558 -47.1721 455453.1476 11.9106 8.8870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1306000 WRITING COORDINATES TO DCD FILE AT STEP 1306000 WRITING COORDINATES TO RESTART FILE AT STEP 1306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1306000 FINISHED WRITING RESTART VELOCITIES SMD 1306100 -18.7626 -7.91737 -6.12733 0 0 -108.086 PRESSURE: 1306100 -11125.1 -329.587 -32.2822 -329.587 -11623.2 -599.813 -45.0305 -601.907 -12984.2 GPRESSURE: 1306100 555.589 -211.85 -23.6913 -252.119 347.62 -229.989 -225.107 -171.426 -1235.37 PRESSAVG: 1306100 660.058 62.5616 40.4941 62.5616 442.504 -64.8511 20.3734 -64.0265 -1033.4 GPRESSAVG: 1306100 663.896 56.2588 39.1052 67.7666 450.668 -76.3431 28.9485 -65.1893 -1043.09 ENERGY: 1306100 6384.1920 12144.3679 5048.0811 247.4349 -113200.8754 1102.3478 1.4029 0.0000 35134.2169 -53138.8319 307.8242 -88273.0487 -52949.6017 308.7188 -11910.8114 -110.7190 456788.8011 23.0528 23.8250 SMD 1306200 -18.6997 -8.13062 -6.43113 0 0 -87.0478 PRESSURE: 1306200 -11095.6 23.8424 -203.84 23.8424 -11118.6 -379.378 -208.766 -379.185 -13163.2 GPRESSURE: 1306200 566.673 191.347 48.973 30.5355 638.666 -122.233 -243.571 -113.665 -1007.88 PRESSAVG: 1306200 571.472 -18.601 40.3087 -18.601 520.095 -46.367 32.6433 -44.4763 -1128.19 GPRESSAVG: 1306200 569.016 -19.7771 30.1245 -16.3425 525.878 -29.9146 46.1478 -40.9851 -1124.33 ENERGY: 1306200 6322.6585 12208.8697 5001.1109 249.5470 -113380.6072 1194.2634 0.8728 0.0000 35216.2867 -53186.9982 308.5432 -88403.2849 -53000.2326 308.0621 -11792.4477 65.8207 456160.1316 -12.2090 -9.8133 SMD 1306300 -18.6467 -7.78117 -6.03123 0 0 -114.902 PRESSURE: 1306300 -11372.8 -116.185 111.059 -116.185 -11363.9 -89.0107 107.934 -80.6549 -13515.3 GPRESSURE: 1306300 319.806 -18.2955 41.3235 162.38 725.128 82.7642 -42.4266 91.0367 -1225.54 PRESSAVG: 1306300 524.14 -102.574 -53.1414 -102.574 506.962 -53.8944 -59.3074 -49.1515 -1101.44 GPRESSAVG: 1306300 524.827 -100.519 -49.4574 -103.376 508.333 -66.8072 -74.8305 -41.6969 -1097.95 ENERGY: 1306300 6426.3184 12272.3467 5062.2343 245.4830 -113156.5094 966.8895 0.4280 0.0000 35119.9382 -53062.8713 307.6991 -88182.8095 -52880.6624 308.6080 -12083.9864 -60.2020 455974.8987 -23.4449 -21.5978 SMD 1306400 -19.0301 -7.61309 -6.21371 0 0 -102.293 PRESSURE: 1306400 -11539.5 203.327 42.8362 203.327 -11785.8 -78.4707 35.0501 -77.8392 -13362.7 GPRESSURE: 1306400 722.792 119.125 30.0762 211.067 650.611 -228.017 86.2703 -127.799 -1126.73 PRESSAVG: 1306400 604.749 116.791 193.802 116.791 568.998 -5.37167 187.501 -1.27719 -1155.99 GPRESSAVG: 1306400 615.82 108.909 202.891 116.162 565.616 4.63386 182.057 -22.672 -1161.14 ENERGY: 1306400 6486.7414 12131.9432 4978.6659 266.2730 -113332.0952 1129.1846 0.5773 0.0000 35295.0576 -53043.6521 309.2333 -88338.7098 -52856.1728 309.1614 -12229.3519 82.2250 455711.5084 5.9187 6.7661 SMD 1306500 -18.6823 -8.04101 -5.93647 0 0 -121.625 PRESSURE: 1306500 -11938.4 109.276 142.637 109.276 -11976.4 -281.31 133.527 -280.166 -13829.2 GPRESSURE: 1306500 482.86 1.02705 169.936 109.825 152.611 -281.881 374.534 -349.927 -1401.02 PRESSAVG: 1306500 676.055 32.6519 50.3983 32.6519 421.767 -70.2961 39.8162 -71.7103 -1083.62 GPRESSAVG: 1306500 670.517 33.0368 46.0281 24.5561 422.788 -66.7965 43.2318 -64.8793 -1076.67 ENERGY: 1306500 6393.3468 12178.9309 5064.9840 235.5710 -113211.8787 1165.1679 0.4558 0.0000 35114.6492 -53058.7730 307.6527 -88173.4222 -52877.3606 309.0425 -12581.3388 -255.1843 456012.7465 4.7353 5.5467 SMD 1306600 -18.4704 -7.91378 -5.83441 0 0 -128.786 PRESSURE: 1306600 -11175.7 145.936 48.4911 145.936 -10959 -193.259 38.6866 -190.322 -13102.3 GPRESSURE: 1306600 1239 184.176 41.351 110.717 972.417 -39.3145 42.3443 -58.3163 -867.237 PRESSAVG: 1306600 667.854 32.072 69.6699 32.072 535.115 -41.23 58.2531 -38.2618 -1109.12 GPRESSAVG: 1306600 668.851 35.7891 68.2653 49.4146 535.9 -44.1091 68.3223 -32.7849 -1115.68 ENERGY: 1306600 6338.5581 12133.8775 4996.3718 256.8626 -113422.9948 1320.8981 0.3147 0.0000 35235.8662 -53140.2458 308.7147 -88376.1120 -52948.4882 309.2529 -11745.6989 448.0607 455451.1179 31.2834 29.6895 SMD 1306700 -18.1734 -7.68231 -5.86865 0 0 -126.476 PRESSURE: 1306700 -11499.3 -18.8907 234.424 -18.8907 -11194.3 27.2051 231.42 31.677 -13002.8 GPRESSURE: 1306700 744.328 -12.0054 66.769 -17.8635 867.694 129.311 119.111 28.8028 -1041.03 PRESSAVG: 1306700 558.742 -41.9553 46.4893 -41.9553 546.829 119.55 40.8542 123.173 -1097.89 GPRESSAVG: 1306700 549.381 -30.4661 49.9824 -46.3748 543.211 120.033 29.3098 125.514 -1099.24 ENERGY: 1306700 6371.8029 12121.8890 4979.1240 250.5119 -113509.6480 1346.4716 0.2390 0.0000 35279.1839 -53160.4257 309.0943 -88439.6095 -52972.4669 309.0419 -11898.8224 190.3301 456269.8929 2.5616 -2.2154 SMD 1306800 -18.3186 -7.8922 -5.97946 0 0 -118.847 PRESSURE: 1306800 -11589.8 260.802 45.3234 260.802 -11818.2 -28.8493 39.4112 -37.4085 -12631.7 GPRESSURE: 1306800 577.556 49.5387 -111.612 18.9538 278.181 -171.154 102.344 -193.424 -892.696 PRESSAVG: 1306800 634.585 101.088 132.697 101.088 494.508 -42.774 128.66 -44.2719 -1039.36 GPRESSAVG: 1306800 637.64 93.9779 127.107 102.803 491.696 -44.1567 131.804 -55.7291 -1038.54 ENERGY: 1306800 6306.3513 12123.1601 5005.0903 255.3843 -113437.9345 1321.9533 0.3971 0.0000 35299.9540 -53125.6442 309.2762 -88425.5982 -52934.8113 308.7891 -12013.2394 -12.3197 456368.2423 29.9099 30.2667 SMD 1306900 -18.5934 -7.69242 -6.09187 0 0 -111.106 PRESSURE: 1306900 -11852.3 159.38 38.9754 159.38 -11539.4 -113.536 42.0602 -123.18 -12725.7 GPRESSURE: 1306900 141.737 141.271 -76.7936 11.2359 70.268 -238.052 -28.9799 -125.135 -1087.05 PRESSAVG: 1306900 640.262 86.7509 72.6533 86.7509 438.158 -138.834 72.2796 -151.227 -1051.79 GPRESSAVG: 1306900 648.856 86.8138 71.1204 79.9734 446.967 -130.754 69.569 -144.772 -1056.18 ENERGY: 1306900 6350.0880 12270.7943 5042.7703 254.0520 -113206.7883 1101.3839 0.9500 0.0000 35021.5551 -53165.1947 306.8371 -88186.7498 -52984.5617 308.8790 -12039.1278 -291.6813 457362.7874 8.8756 13.2145 SMD 1307000 -18.876 -7.63521 -5.94328 0 0 -121.499 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1307000 -11296.1 163.755 -9.48088 163.755 -12072.8 11.1839 -13.2586 14.0252 -13471.9 GPRESSURE: 1307000 580.505 134.38 115.467 44.9793 39.9486 98.5544 28.9774 -3.25194 -1544.32 PRESSAVG: 1307000 559.367 7.30465 85.4882 7.30465 453.325 -102.797 83.0431 -105.092 -979.374 GPRESSAVG: 1307000 560.736 0.066947 97.2517 6.93489 460.363 -96.559 86.2462 -99.6908 -974.453 TIMING: 1307000 CPU: 30400.2, 0.0233909/step Wall: 30400.2, 0.0233909/step, 30.4926 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1307000 6319.5278 12158.6480 4985.7454 250.3859 -113003.5383 1073.8963 0.8345 0.0000 34969.1642 -53245.3361 306.3781 -88214.5003 -53059.2793 307.3296 -12280.2630 -307.9541 457870.7606 11.1059 15.5490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1307000 WRITING COORDINATES TO DCD FILE AT STEP 1307000 WRITING COORDINATES TO RESTART FILE AT STEP 1307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1307000 FINISHED WRITING RESTART VELOCITIES SMD 1307100 -19.2708 -7.50689 -5.79089 0 0 -132.157 PRESSURE: 1307100 -10482.2 387.49 132.403 387.49 -11534.9 -193.027 118.876 -185.644 -12475.9 GPRESSURE: 1307100 1688.41 219.296 21.2304 178.508 1054.68 -340.534 171.873 -324.143 -144.242 PRESSAVG: 1307100 609.706 152.703 6.04883 152.703 403.511 -83.8831 -4.10539 -79.1594 -1107.94 GPRESSAVG: 1307100 604.299 156.099 -5.48465 155.877 411.064 -93.6321 -5.14635 -80.8235 -1105.4 ENERGY: 1307100 6378.4985 12210.3028 4964.5258 240.1190 -113645.6138 1580.2381 1.1658 0.0000 35104.0254 -53166.7385 307.5596 -88270.7639 -52986.8116 307.7054 -11497.6572 866.2817 455956.1767 -31.5749 -30.0119 SMD 1307200 -18.775 -7.77368 -6.10243 0 0 -110.581 PRESSURE: 1307200 -12057.5 99.3524 305.344 99.3524 -13007 -325.226 296.046 -312.759 -13768 GPRESSURE: 1307200 356.385 -87.1543 278.289 29.1742 -141.935 -272.224 197.467 -65.8106 -1519.86 PRESSAVG: 1307200 679.816 101.454 -24.0079 101.454 350.869 -33.5834 -34.732 -22.5562 -1090.62 GPRESSAVG: 1307200 679.216 104.159 -19.9961 93.7283 335.42 -31.39 -26.7903 -13.5473 -1086.66 ENERGY: 1307200 6372.2851 12275.4192 4963.3899 269.7740 -113366.7594 1139.7913 0.6853 0.0000 35253.6900 -53091.7245 308.8709 -88345.4145 -52908.8756 308.7460 -12944.1595 -435.1368 456582.2213 -19.9792 -24.0072 SMD 1307300 -18.3972 -7.79357 -6.27114 0 0 -98.9285 PRESSURE: 1307300 -11627.7 28.5934 163.103 28.5934 -12206.7 68.4101 152.355 75.3997 -13413 GPRESSURE: 1307300 845.16 179.878 110.462 14.8723 452.862 69.4604 221.317 -41.4838 -1108.58 PRESSAVG: 1307300 727.676 103.836 50.857 103.836 375.062 -58.3271 36.3432 -47.9484 -1123.47 GPRESSAVG: 1307300 721.357 105.382 50.1662 117.931 377.526 -67.0816 31.4221 -47.5737 -1133.45 ENERGY: 1307300 6410.3245 12096.5748 5017.1097 252.9599 -113292.7303 1280.9854 0.7234 0.0000 35157.4672 -53076.5856 308.0279 -88234.0528 -52896.8146 309.2596 -12415.7775 63.1476 456555.8895 -6.9119 -11.5223 SMD 1307400 -18.5713 -7.66392 -6.706 0 0 -68.7845 PRESSURE: 1307400 -11214.4 -97.7719 -154.383 -97.7719 -11730.3 -80.1986 -155.264 -76.321 -13396.7 GPRESSURE: 1307400 1081.75 98.5304 -68.1697 24.3761 619.33 -47.3838 3.90331 -21.0519 -1302.16 PRESSAVG: 1307400 675.295 -22.8484 78.2762 -22.8484 475.469 -75.6627 75.9025 -71.3607 -1103.18 GPRESSAVG: 1307400 679.9 -17.4525 78.5382 -28.1939 461.533 -70.14 82.7337 -87.5686 -1096.85 ENERGY: 1307400 6410.4809 12123.2576 5027.6415 259.9613 -113245.6641 1127.3615 0.4339 0.0000 35222.6608 -53073.8666 308.5990 -88296.5274 -52892.5153 309.1888 -12113.8169 132.9736 456803.5749 15.8615 14.8609 SMD 1307500 -18.6415 -7.97756 -6.56391 0 0 -78.7261 PRESSURE: 1307500 -11565.1 8.75414 -423.714 8.75414 -11745.9 -504.208 -419.027 -503.187 -12906.1 GPRESSURE: 1307500 711.505 77.6439 -323.265 28.0598 676.195 -219.718 -256.21 -212.482 -1172.65 PRESSAVG: 1307500 641.432 62.8702 -40.0372 62.8702 431.246 -121.818 -42.7682 -119.457 -1079.55 GPRESSAVG: 1307500 635.567 56.8895 -38.7915 51.4572 435.872 -123.52 -55.0084 -109.881 -1088.83 ENERGY: 1307500 6340.2084 12220.4796 5023.5299 248.8973 -113250.3087 1189.6315 0.1966 0.0000 35100.8688 -53126.4966 307.5320 -88227.3654 -52938.3767 308.3346 -12072.3700 71.6845 457092.8551 -2.2918 -5.7975 SMD 1307600 -18.7903 -8.19976 -6.07517 0 0 -112.753 PRESSURE: 1307600 -10475.5 -4.00402 -124.322 -4.00402 -11666.2 -2.26851 -116.648 -3.52795 -13342 GPRESSURE: 1307600 1426.08 192.279 -85.154 148.346 650.696 -39.7085 -108.553 -35.7231 -1138.58 PRESSAVG: 1307600 810.438 39.6464 -36.0204 39.6464 417.851 -150.801 -30.5716 -153.873 -1333.78 GPRESSAVG: 1307600 810.206 31.2849 -34.4939 48.7273 424.975 -153.386 -27.8995 -148.753 -1323.72 ENERGY: 1307600 6374.8525 12189.9287 4973.8020 264.3730 -113671.8838 1475.9783 0.2035 0.0000 35319.5628 -53073.1830 309.4480 -88392.7458 -52886.2492 308.6219 -11827.8850 312.7323 455192.8666 -35.1629 -29.5143 SMD 1307700 -19.0121 -7.89354 -5.79995 0 0 -131.944 PRESSURE: 1307700 -11110.3 202.603 -243.074 202.603 -11933.6 -368.995 -228.463 -368.373 -14048.6 GPRESSURE: 1307700 724.635 77.3557 -237.443 169.362 89.7914 -237.425 -175.951 -270.992 -1793.28 PRESSAVG: 1307700 801.133 109.359 -25.7583 109.359 532.3 -91.9635 -13.2958 -90.6071 -1301.18 GPRESSAVG: 1307700 801.383 117.336 -29.1918 106.001 535.637 -82.7368 -11.3278 -100.666 -1303.56 ENERGY: 1307700 6284.4160 12059.7246 5021.4206 244.4135 -113231.5674 1152.6273 0.7736 0.0000 35395.6177 -53072.5742 310.1144 -88468.1918 -52878.0930 309.6215 -12364.1707 -326.2859 456389.6010 10.7513 11.1525 SMD 1307800 -19.2579 -7.63942 -5.67456 0 0 -140.726 PRESSURE: 1307800 -11626.9 -159.332 172.591 -159.332 -11769 -280.052 184.316 -278.055 -13212 GPRESSURE: 1307800 822.457 30.4793 -27.296 -112.031 368.468 -103.207 236.507 -143.957 -1088.51 PRESSAVG: 1307800 861.069 122.627 -3.25385 122.627 468.664 -150.925 10.3261 -153.401 -1254.99 GPRESSAVG: 1307800 867.312 136.405 -4.20034 123.234 456.702 -165.555 6.98905 -144.827 -1261.33 ENERGY: 1307800 6323.3505 12234.6143 4996.8236 260.4375 -113335.1738 1250.8736 1.0311 0.0000 35162.7013 -53105.3419 308.0737 -88268.0432 -52916.5638 308.9836 -12202.6403 34.1371 456427.7379 24.9129 20.8940 SMD 1307900 -19.3483 -7.53812 -5.58503 0 0 -147.016 PRESSURE: 1307900 -11401.9 91.5776 462.665 91.5776 -11988 27.0854 465.561 30.5262 -13239 GPRESSURE: 1307900 740.927 18.5193 209.211 121.328 231.574 202.276 214.455 89.885 -1393.55 PRESSAVG: 1307900 808.306 80.8689 73.3578 80.8689 344.654 -118.717 76.5779 -115.262 -1128.31 GPRESSAVG: 1307900 810.632 69.5678 74.5506 83.3449 355.396 -110.48 73.1188 -117.416 -1125.45 ENERGY: 1307900 6374.6313 12167.7015 4961.7150 246.4520 -113260.1680 1174.1400 0.8931 0.0000 35245.0772 -53089.5579 308.7954 -88334.6351 -52907.0130 308.3697 -12209.6540 -140.3501 456857.7737 8.2151 13.5267 SMD 1308000 -19.1967 -7.54142 -5.45639 0 0 -156.023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1308000 -11529.3 298.138 101.841 298.138 -11821.7 -490.758 99.1068 -500.124 -12988 GPRESSURE: 1308000 629.832 190.085 57.2089 437.798 152.85 -278.425 8.00562 -147.31 -1194.84 PRESSAVG: 1308000 804.857 91.6648 104.143 91.6648 359.925 -3.83947 102.955 -7.51304 -1164.42 GPRESSAVG: 1308000 800.279 92.0372 104.802 85.3098 354.75 4.16872 106.495 -6.6616 -1164.29 TIMING: 1308000 CPU: 30423.4, 0.0232537/step Wall: 30423.4, 0.0232537/step, 30.3073 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1308000 6411.1530 12158.2708 4987.4770 262.5408 -113264.0549 1193.6479 0.6435 0.0000 35171.3673 -53078.9545 308.1496 -88250.3218 -52897.8571 308.3626 -12113.0136 -137.3860 455550.8318 0.1218 -3.0872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1308000 WRITING COORDINATES TO DCD FILE AT STEP 1308000 WRITING COORDINATES TO RESTART FILE AT STEP 1308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1308000 FINISHED WRITING RESTART VELOCITIES SMD 1308100 -18.979 -7.52765 -5.34021 0 0 -164.164 PRESSURE: 1308100 -11807.4 276.86 -107.19 276.86 -12127.1 -329.271 -101.863 -339.935 -13532.1 GPRESSURE: 1308100 271.349 0.530348 -143.322 45.9448 103.168 -214.768 -50.3484 -258.078 -1295.38 PRESSAVG: 1308100 687.073 102.33 11.8213 102.33 486.392 -197.673 12.957 -208.477 -1066.28 GPRESSAVG: 1308100 694.903 105.335 8.28073 114.3 482.613 -200.682 10.6919 -208.308 -1063.86 ENERGY: 1308100 6464.1358 12283.9024 4994.6413 260.1822 -113303.4284 1282.8617 0.5691 0.0000 34851.5883 -53165.5476 305.3479 -88017.1359 -52988.8157 308.7146 -12488.8590 -306.9552 456013.4019 35.7267 37.8842 SMD 1308200 -19.0744 -7.72455 -5.735 0 0 -136.804 PRESSURE: 1308200 -10881.8 227.348 -30.76 227.348 -11510.8 -485.055 -31.9636 -492.833 -12897.2 GPRESSURE: 1308200 1237.91 112.183 -145.253 102.484 673.969 -205.723 -4.63228 -96.2405 -869.132 PRESSAVG: 1308200 653.59 132.751 32.5443 132.751 450.507 -121.782 37.0655 -132.258 -1102.6 GPRESSAVG: 1308200 654.808 124.177 37.6254 119.43 451.541 -117.545 37.6672 -136.176 -1101.96 ENERGY: 1308200 6369.2056 12184.1704 4967.2672 236.6634 -113307.3727 1316.0527 0.4293 0.0000 35166.3056 -53067.2784 308.1053 -88233.5840 -52885.1454 308.0958 -11763.3007 347.5832 455078.3941 0.4998 1.4643 LDB: ============= START OF LOAD BALANCING ============== 30472.6 LDB: ============== END OF LOAD BALANCING =============== 30472.6 SMD 1308300 -19.2034 -7.72202 -5.63219 0 0 -144.017 PRESSURE: 1308300 -10796.7 -162.545 56.8021 -162.545 -12283.6 -703.12 57.3711 -710.555 -13151 GPRESSURE: 1308300 849.878 -116.605 41.0674 -94.7201 228.509 -266.966 116.094 -519.46 -1173.47 PRESSAVG: 1308300 615.001 88.2643 23.4593 88.2643 459.98 -66.9821 23.1843 -71.236 -1099.84 GPRESSAVG: 1308300 610.025 94.2276 23.0328 99.0295 463.636 -60.1033 27.1525 -67.752 -1099.48 ENERGY: 1308300 6349.3217 12208.1336 4930.4236 251.0392 -113298.7173 1223.4118 0.3330 0.0000 35299.1990 -53036.8553 309.2696 -88336.0543 -52852.5907 309.1516 -12077.0739 -31.6947 455392.4707 -8.2873 -8.6066 LDB: ============= START OF LOAD BALANCING ============== 30474.9 LDB: TIME 30474.9 LOAD: AVG 1.53466 MAX 1.60392 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2527 LDB: TIME 30474.9 LOAD: AVG 1.53466 MAX 1.60392 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2527 LDB: ============== END OF LOAD BALANCING =============== 30474.9 SMD 1308400 -19.2903 -7.39486 -5.5747 0 0 -148.08 PRESSURE: 1308400 -11120 311.606 333.368 311.606 -11840.4 -66.3154 324.172 -63.8436 -13169.1 GPRESSURE: 1308400 991.226 169.516 119.756 135.455 569.389 -77.1305 137.723 -41.8858 -837.75 PRESSAVG: 1308400 773.724 4.14567 116.651 4.14567 383.189 -167.728 113.84 -168.247 -1194.21 GPRESSAVG: 1308400 781.55 -2.55077 130.2 7.23699 386.181 -178.951 105.625 -169.776 -1193.86 ENERGY: 1308400 6376.4922 12286.1750 5072.2957 272.6379 -113450.8063 1392.1990 0.5602 0.0000 35056.8168 -52993.6295 307.1460 -88050.4463 -52811.3161 309.1496 -12043.1927 240.9551 455133.9573 -12.4310 -8.7099 SMD 1308500 -18.9487 -7.52436 -5.08556 0 0 -182.135 PRESSURE: 1308500 -11871.6 246.476 193 246.476 -11631.2 -127.976 181.138 -120.542 -13023.6 GPRESSURE: 1308500 816.205 91.8415 136.643 208.94 818.511 -99.0857 193.034 -189.825 -860.167 PRESSAVG: 1308500 747.333 73.6688 125.673 73.6688 425.121 -121.312 118.962 -116.83 -1103 GPRESSAVG: 1308500 749.946 79.2979 113.821 71.4751 423.653 -123.859 126.194 -116.252 -1104.03 ENERGY: 1308500 6340.5108 12192.9666 5025.3861 244.0944 -113278.5135 1225.7558 0.5667 0.0000 35229.0661 -53020.1670 308.6552 -88249.2331 -52838.7583 308.7348 -12175.4434 258.1830 455919.0715 23.1522 23.1914 SMD 1308600 -19.2106 -7.57795 -4.91911 0 0 -193.77 PRESSURE: 1308600 -11872.4 233.147 542.287 233.147 -12012.5 -47.4739 535.958 -44.1186 -14091.7 GPRESSURE: 1308600 721.579 -70.9222 396.02 110.617 468.041 -137.284 357.233 -36.9801 -1592.39 PRESSAVG: 1308600 805.088 27.2188 181.001 27.2188 459.503 -41.6573 171.787 -37.4007 -1236.02 GPRESSAVG: 1308600 792.77 21.25 186.447 18.9316 453.034 -37.7012 162.869 -57.3608 -1235.7 ENERGY: 1308600 6399.6084 12184.2622 4993.5145 270.4541 -113142.5897 1101.0952 0.3402 0.0000 35154.0139 -53039.3011 307.9976 -88193.3151 -52857.1989 308.4688 -12658.8732 -134.2565 456040.5919 9.5251 3.3682 SMD 1308700 -19.3215 -7.85639 -5.69891 0 0 -139.659 PRESSURE: 1308700 -11281.9 131.467 4.07067 131.467 -11214.1 430.443 -8.65372 435.028 -12933.4 GPRESSURE: 1308700 1185.16 112.074 59.7892 50.7529 770.361 186.888 59.7578 131.686 -832.422 PRESSAVG: 1308700 765.735 12.3823 180.53 12.3823 338.065 8.3897 172.441 14.125 -1129.5 GPRESSAVG: 1308700 765.5 11.916 174.314 18.7657 334.501 3.29335 182.422 28.5992 -1136.52 ENERGY: 1308700 6309.9454 12226.9901 5048.0642 239.2355 -113402.5720 1261.0415 1.2026 0.0000 35234.5585 -53081.5343 308.7033 -88316.0927 -52898.8875 309.0369 -11809.8022 374.3649 456322.9756 -8.5682 -12.1737 SMD 1308800 -19.4284 -8.20213 -5.9169 0 0 -124.583 PRESSURE: 1308800 -11595.5 -487.708 135.94 -487.708 -11799.3 -6.24722 118.175 -9.29768 -13263.2 GPRESSURE: 1308800 622.462 -460.685 63.2798 -427.374 310.955 -148.33 125.105 36.247 -1551.28 PRESSAVG: 1308800 746.929 -16.3722 230.092 -16.3722 458.754 -82.9209 212.831 -84.615 -1280.82 GPRESSAVG: 1308800 749.074 -3.79071 232.005 -10.9218 465.842 -86.8779 213.655 -85.9518 -1273.99 ENERGY: 1308800 6391.8545 12228.7401 5014.8335 257.2370 -113372.1406 1230.1143 1.2578 0.0000 35198.9740 -53049.1295 308.3915 -88248.1034 -52859.4584 308.7631 -12219.3380 -205.9548 456212.1783 -25.0460 -19.6924 SMD 1308900 -19.3497 -8.48019 -5.58399 0 0 -147.783 PRESSURE: 1308900 -11709.7 -5.02958 155.205 -5.02958 -11411.6 14.29 155.684 19.8889 -13207.8 GPRESSURE: 1308900 456.543 30.7342 52.3455 0.815051 683.838 -144.813 209.876 -61.0256 -1424.06 PRESSAVG: 1308900 674.12 -7.45385 236.594 -7.45385 541.931 106.833 226.955 108.749 -1204.52 GPRESSAVG: 1308900 670.394 -5.98741 236.95 -23.5181 545.339 113.739 223.325 112.816 -1208.78 ENERGY: 1308900 6355.8477 12182.6316 5035.0400 241.6437 -113311.8902 1152.3882 0.3565 0.0000 35250.2317 -53093.7508 308.8406 -88343.9825 -52906.9045 309.0368 -12109.6816 -94.5605 455902.0098 3.8427 2.3159 SMD 1309000 -19.4618 -8.54274 -5.54018 0 0 -150.896 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1309000 -11269.3 -50.7545 711.25 -50.7545 -11399.5 102.242 707.74 109.538 -13249.1 GPRESSURE: 1309000 833.943 -12.6856 529.557 -76.8256 698.997 -15.7775 398.361 35.0577 -1114.87 PRESSAVG: 1309000 610.986 5.89635 195.264 5.89635 662.328 16.1777 192.999 21.0309 -1222.56 GPRESSAVG: 1309000 618.152 2.27984 187.137 12.3249 660.829 13.3577 191.187 17.0993 -1220.45 TIMING: 1309000 CPU: 30446.8, 0.0233386/step Wall: 30446.8, 0.0233386/step, 30.4115 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1309000 6277.3420 12202.0683 4974.0871 246.0905 -113458.5750 1424.0271 0.5251 0.0000 35085.5364 -53248.8986 307.3976 -88334.4350 -53060.2942 308.4225 -11972.6194 139.3573 456457.6894 16.9186 19.5108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1309000 WRITING COORDINATES TO DCD FILE AT STEP 1309000 WRITING COORDINATES TO RESTART FILE AT STEP 1309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1309000 FINISHED WRITING RESTART VELOCITIES SMD 1309100 -19.2278 -8.09479 -5.55794 0 0 -149.731 PRESSURE: 1309100 -11379 320.764 444.173 320.764 -12414.1 50.9979 440.463 56.2677 -13006.8 GPRESSURE: 1309100 954.295 252.17 250.206 223.255 128.564 -79.9149 163.487 66.7202 -936.82 PRESSAVG: 1309100 669.965 36.312 148.918 36.312 477.93 107.296 145.829 111.735 -1128.16 GPRESSAVG: 1309100 671.254 37.8233 147.044 40.1498 488.382 110.325 138.559 107.284 -1128.37 ENERGY: 1309100 6245.6549 12233.8941 4996.7246 244.1415 -113387.9957 1261.0251 0.4322 0.0000 35261.0563 -53145.0669 308.9354 -88406.1233 -52944.2641 308.3637 -12266.6543 48.6798 456834.9631 6.5778 10.4216 SMD 1309200 -18.9011 -7.76837 -5.91649 0 0 -124.889 PRESSURE: 1309200 -12136.6 77.3057 160.925 77.3057 -12210.2 473.985 164.745 472.242 -13611.3 GPRESSURE: 1309200 511.69 283.901 265.225 148.547 296.79 380.26 238.584 195.625 -1381.7 PRESSAVG: 1309200 739.779 14.0307 87.9225 14.0307 435.194 139.15 86.5874 143.185 -1176.8 GPRESSAVG: 1309200 741.555 17.8685 98.9362 20.9526 426.413 137.545 94.7716 156.442 -1183.21 ENERGY: 1309200 6441.7348 12288.5024 5034.9322 242.9756 -113451.0321 1214.3393 0.3179 0.0000 35133.8966 -53094.3332 307.8214 -88228.2298 -52906.2992 309.3557 -12652.7021 -191.0738 456470.2806 -0.6078 -5.0796 SMD 1309300 -18.6714 -7.59386 -6.00366 0 0 -118.902 PRESSURE: 1309300 -12064.7 249.234 126.341 249.234 -12262.9 0.936514 108.87 11.4166 -13344.4 GPRESSURE: 1309300 400.079 195.015 9.96006 323.183 310.113 -116.938 133.602 -190.318 -969.164 PRESSAVG: 1309300 692.722 33.0003 88.4652 33.0003 504.767 17.749 82.4249 19.4842 -1126.43 GPRESSAVG: 1309300 680.223 25.1833 87.6956 16.1067 507.635 26.7861 71.3729 23.192 -1126.13 ENERGY: 1309300 6447.3923 12301.1429 5004.9460 243.7974 -113697.5389 1343.1665 1.6502 0.0000 35240.1584 -53115.2853 308.7524 -88355.4437 -52935.1819 309.5478 -12557.3014 -86.3238 455581.7912 23.6873 20.5751 SMD 1309400 -18.6917 -8.05227 -5.86124 0 0 -128.867 PRESSURE: 1309400 -10910.8 -50.8532 253.649 -50.8532 -11284.9 -113.169 228.258 -106.649 -13010.5 GPRESSURE: 1309400 1277.42 27.7225 124.728 73.2471 1150.83 -119.398 238.902 35.9284 -718.699 PRESSAVG: 1309400 659.81 76.0473 91.1436 76.0473 574.288 -13.157 70.8589 -5.51061 -1254.48 GPRESSAVG: 1309400 660.462 77.7811 82.0546 78.2745 567.941 -19.3153 82.9728 -9.77847 -1251.94 ENERGY: 1309400 6339.5455 12198.1676 4995.8143 237.3399 -113378.0287 1258.0834 1.5284 0.0000 35244.8681 -53102.6814 308.7936 -88347.5494 -52919.9113 308.7626 -11735.3979 569.8510 456061.8950 -6.7943 -7.8461 SMD 1309500 -18.6366 -8.06243 -5.89267 0 0 -126.753 PRESSURE: 1309500 -11844.4 261.227 -97.1563 261.227 -12273.4 -254.124 -121.944 -243.447 -13912.4 GPRESSURE: 1309500 211.265 214.822 130.685 253.806 139.995 68.1814 -98.4167 14.7756 -1847.45 PRESSAVG: 1309500 617.766 87.6598 26.7876 87.6598 380.637 49.5152 3.77385 60.9735 -1078.6 GPRESSAVG: 1309500 620.427 91.256 32.0753 91.9681 386.468 52.8338 9.65165 55.3186 -1079.11 ENERGY: 1309500 6438.9703 12225.7605 5058.0533 223.7205 -113393.1953 1069.0572 2.0758 0.0000 35229.1494 -53146.4083 308.6559 -88375.5577 -52961.7051 308.9859 -12676.7167 -498.7311 456879.2674 -26.7317 -24.0718 SMD 1309600 -18.4799 -7.81168 -5.953 0 0 -122.631 PRESSURE: 1309600 -11281 378.839 194.893 378.839 -11559.2 -325.291 163.422 -314.501 -13250.1 GPRESSURE: 1309600 667.91 206.679 195.649 215.925 750.723 25.8645 139.204 101.297 -1249.9 PRESSAVG: 1309600 763.762 90.37 44.4714 90.37 417.842 -2.98794 12.7487 7.45991 -1110.03 GPRESSAVG: 1309600 757.662 79.7419 41.0735 89.4085 419.555 -13.2491 7.16452 7.15473 -1105.19 ENERGY: 1309600 6396.3940 12236.3193 5041.7955 245.6254 -113436.7801 1315.9138 2.7041 0.0000 35016.8158 -53181.2122 306.7956 -88198.0279 -52998.8380 308.9175 -12030.0962 56.2457 455456.1717 23.8598 24.0079 SMD 1309700 -18.7457 -7.71589 -5.74189 0 0 -137.368 PRESSURE: 1309700 -11173.7 122.448 335.014 122.448 -11797.9 -365.853 312.06 -357.672 -13193 GPRESSURE: 1309700 1001.95 -110.032 341.643 125.93 585.684 -186.359 314.463 -96.8841 -1184.49 PRESSAVG: 1309700 747.113 25.8773 81.5382 25.8773 479.428 85.5468 54.6974 97.7231 -1172.12 GPRESSAVG: 1309700 754.644 23.5408 87.3545 32.2718 473.167 85.2993 52.7679 98.7422 -1173.33 ENERGY: 1309700 6497.7478 12212.1309 4979.0366 244.2735 -113714.7578 1497.3981 1.9425 0.0000 35143.4274 -53138.8009 307.9049 -88282.2283 -52955.8153 309.2012 -12054.8425 134.3827 454086.5919 18.1390 18.1598 SMD 1309800 -19.1882 -7.95917 -5.49947 0 0 -154.28 PRESSURE: 1309800 -11866.4 41.3513 74.5681 41.3513 -12101.9 -163.353 46.6211 -146.41 -13242.9 GPRESSURE: 1309800 746.579 -44.0001 -50.4281 -54.4745 260.162 -154.251 37.5973 -67.2465 -1047.87 PRESSAVG: 1309800 697.868 4.0107 109.544 4.0107 420.867 121.804 85.5539 133.84 -1157.18 GPRESSAVG: 1309800 704.252 7.21949 100.04 0.0421041 422.12 119.716 87.56 125.495 -1167.68 ENERGY: 1309800 6443.2349 12303.7107 4974.6653 241.9396 -113480.2679 1177.0624 3.1020 0.0000 35285.2309 -53051.3222 309.1472 -88336.5531 -52865.4871 309.4216 -12403.7421 -13.7091 454437.7784 -12.8146 -13.7691 SMD 1309900 -19.4704 -7.90658 -5.40806 0 0 -160.701 PRESSURE: 1309900 -11747.2 133.661 -197.034 133.661 -11719.9 153.751 -222.003 161.808 -13290 GPRESSURE: 1309900 622.345 183.594 26.0569 19.8921 620.325 50.5618 31.1262 109.14 -1066.12 PRESSAVG: 1309900 715.673 16.1221 -22.047 16.1221 549.413 112.271 -50.4204 123.553 -1169.31 GPRESSAVG: 1309900 710.275 27.9944 -10.2522 14.5324 550.721 120.387 -58.1828 124.538 -1154.85 ENERGY: 1309900 6387.5960 12224.2993 5052.0629 245.6220 -113512.0010 1331.3854 2.5184 0.0000 35157.7647 -53110.7524 308.0305 -88268.5170 -52924.0651 309.7467 -12252.3814 58.8494 454658.9009 31.9245 35.3810 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1310000 -19.835 -7.91828 -5.28232 0 0 -169.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1310000 -11556.2 14.2128 107.548 14.2128 -11751.7 247.152 100.304 253.248 -13137.2 GPRESSURE: 1310000 615.789 -96.8387 174.712 -173.751 497.001 194.655 157.4 117.844 -1159.15 PRESSAVG: 1310000 659.344 63.5248 2.52206 63.5248 591.001 102.919 -14.4703 109.774 -1232.56 GPRESSAVG: 1310000 653.64 64.3814 0.390874 57.3088 582.61 104.111 -1.25695 116.343 -1236.77 TIMING: 1310000 CPU: 30470.1, 0.0233018/step Wall: 30470.1, 0.0233018/step, 30.3571 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310000 6415.7358 12315.2529 5072.8097 252.0558 -113354.7211 958.7345 0.9240 0.0000 35299.0281 -53040.1803 309.2681 -88339.2084 -52860.6699 308.5351 -12148.3448 -15.4535 455896.7696 5.9288 -0.1739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1310000 WRITING COORDINATES TO DCD FILE AT STEP 1310000 WRITING COORDINATES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART VELOCITIES SMD 1310100 -20.0541 -7.86684 -5.28999 0 0 -169.043 PRESSURE: 1310100 -11009.6 460.134 247.486 460.134 -11270 554.412 243.231 560.979 -12964.6 GPRESSURE: 1310100 1131.41 322.427 138.275 234.783 982.845 210.905 111.899 191.196 -802.736 PRESSAVG: 1310100 601.925 -45.8714 -4.18953 -45.8714 507.025 -6.98207 -11.496 0.0784791 -1151.31 GPRESSAVG: 1310100 607.121 -56.0614 -0.885055 -33.6495 514.579 -6.79257 -12.5847 5.9222 -1149.31 ENERGY: 1310100 6354.8987 12238.9719 5034.4102 265.6717 -113590.7664 1414.1694 0.5766 0.0000 35218.8914 -53063.1766 308.5660 -88282.0680 -52875.0208 309.1499 -11748.0788 437.1729 455424.8508 -14.1207 -9.2027 SMD 1310200 -19.7912 -7.62756 -5.345 0 0 -165.291 PRESSURE: 1310200 -11642.4 367.488 131.405 367.488 -11588.4 -18.0422 119.227 -9.66245 -13646 GPRESSURE: 1310200 652.266 47.4851 -76.4831 110.83 623.246 -116.049 -4.72172 119.319 -1310.98 PRESSAVG: 1310200 649.62 96.6608 137.733 96.6608 570.094 -26.6636 132.156 -19.8929 -1188.76 GPRESSAVG: 1310200 655.064 97.158 129.54 100.374 575.362 -20.8733 128.323 -25.9645 -1190.47 ENERGY: 1310200 6441.9859 12236.9968 5037.5322 261.5368 -113601.3582 1182.9201 0.8344 0.0000 35292.2765 -53147.2756 309.2090 -88439.5520 -52961.3041 309.1499 -12292.2486 -11.8236 456057.6134 10.3178 13.3186 SMD 1310300 -19.3633 -7.3795 -5.46146 0 0 -157.269 PRESSURE: 1310300 -12015.8 72.9611 -22.9597 72.9611 -11810.2 -1.07001 -34.3271 9.18123 -12829.3 GPRESSURE: 1310300 288.082 36.4785 -45.7437 124.648 497.451 226.419 33.819 -81.3298 -1099.35 PRESSAVG: 1310300 523.794 38.7699 119.048 38.7699 555.997 74.4631 104.788 83.5826 -1030.74 GPRESSAVG: 1310300 514.466 40.0456 121.156 31.5251 556.739 67.5933 101.968 89.8634 -1037.09 ENERGY: 1310300 6411.6574 12356.6126 5005.8410 248.2131 -113514.4745 1219.1345 1.3373 0.0000 35153.2934 -53118.3851 307.9913 -88271.6785 -52931.4946 309.1023 -12218.4318 -104.6040 457507.9437 16.3505 11.3721 SMD 1310400 -18.8971 -7.31196 -5.55891 0 0 -150.567 PRESSURE: 1310400 -11811.9 -90.6773 249.706 -90.6773 -11591.1 60.5586 225.333 78.9088 -13131.6 GPRESSURE: 1310400 795.085 -27.5881 212.555 -48.1824 875.377 -45.9015 184.404 -62.9705 -1064.86 PRESSAVG: 1310400 564.405 -39.904 59.3402 -39.904 519.337 -26.9142 39.9365 -11.4419 -1171.16 GPRESSAVG: 1310400 562.647 -39.0728 60.7993 -35.6873 517.528 -33.2206 42.9351 -10.2647 -1171.41 ENERGY: 1310400 6431.1617 12089.1689 5069.6433 257.7919 -113663.6452 1348.7609 2.3645 0.0000 35278.0864 -53186.6676 309.0847 -88464.7540 -53003.3363 309.1738 -12178.2215 201.8681 456748.6016 -29.1383 -30.4114 SMD 1310500 -18.6262 -7.49856 -5.55443 0 0 -150.948 PRESSURE: 1310500 -11586.4 130.986 -123.687 130.986 -11596.2 -4.63676 -151.686 4.97845 -13358.3 GPRESSURE: 1310500 491.844 -112.099 -131.112 -120.641 502.137 -123.135 -153.861 -76.5261 -1421.4 PRESSAVG: 1310500 647.943 -52.6531 59.3271 -52.6531 635.282 -95.028 33.4168 -83.1455 -1238.78 GPRESSAVG: 1310500 653.897 -43.9095 64.4463 -64.245 626.223 -91.7584 35.8861 -82.2728 -1238.58 ENERGY: 1310500 6433.2460 12354.1347 5039.1217 256.4230 -113352.6189 1118.9095 2.1153 0.0000 35032.0101 -53116.6587 306.9287 -88148.6687 -52931.2619 309.2021 -12180.2710 -142.4734 456967.3088 14.8145 13.8484 SMD 1310600 -18.204 -7.87183 -5.76831 0 0 -136.157 PRESSURE: 1310600 -11031.4 307.348 17.3377 307.348 -11649.6 -116.334 -15.6666 -113.319 -13577.1 GPRESSURE: 1310600 1078.58 -45.2151 40.3516 309.608 592.042 -120.322 19.0452 -87.9691 -1371.34 PRESSAVG: 1310600 622.109 134.882 90.3404 134.882 540.858 7.42905 59.1981 15.9053 -1177.26 GPRESSAVG: 1310600 611.463 120.321 89.7482 138.568 537.999 16.0186 59.2919 5.15435 -1177.78 ENERGY: 1310600 6399.4909 12226.0756 4992.5264 249.7892 -113330.4457 1135.2507 2.1940 0.0000 35275.5142 -53049.6048 309.0621 -88325.1190 -52866.5907 309.2986 -12086.0246 99.7606 457116.1041 -4.7658 -9.4408 SMD 1310700 -17.741 -8.35201 -6.28784 0 0 -100.131 PRESSURE: 1310700 -11740.7 327.48 -237.313 327.48 -11443.2 76.6691 -265.866 86.3221 -13100.4 GPRESSURE: 1310700 311.463 47.4133 -172.647 127.817 466.066 122.678 -188.037 -17.2873 -1239.85 PRESSAVG: 1310700 528.442 157.908 39.2034 157.908 550.381 17.9497 5.669 22.7679 -1040.03 GPRESSAVG: 1310700 524.067 160.433 43.5109 151.886 556.727 5.91571 0.088789 28.9947 -1039.15 ENERGY: 1310700 6445.4159 12205.0681 5036.5324 248.2673 -113445.9391 1279.7734 2.1573 0.0000 35164.1809 -53064.5437 308.0867 -88228.7246 -52876.8656 308.7473 -12094.7900 -154.1070 456541.8927 12.9301 13.8803 SMD 1310800 -17.9593 -7.95198 -6.52231 0 0 -83.9093 PRESSURE: 1310800 -11791.5 320.137 -194.99 320.137 -11406.2 209.693 -220.965 223.173 -13531.9 GPRESSURE: 1310800 237.581 200.847 -207.679 142.508 280.794 140.414 -143.213 195.823 -1689.86 PRESSAVG: 1310800 539.411 75.543 82.743 75.543 549.948 9.81675 53.8722 20.2709 -1159.78 GPRESSAVG: 1310800 553.724 72.0706 77.1623 80.4698 553.994 8.228 56.554 8.9519 -1163.17 ENERGY: 1310800 6410.3541 12226.8102 5018.3781 245.0956 -113465.0879 1198.4124 2.8988 0.0000 35296.9963 -53066.1423 309.2503 -88363.1387 -52878.9408 309.2249 -12243.1785 -390.4959 456857.1805 -23.4749 -18.4848 SMD 1310900 -18.3605 -7.6702 -6.50442 0 0 -85.2214 PRESSURE: 1310900 -11346.6 81.388 205.403 81.388 -11425.9 -76.668 175.008 -60.6664 -13362.7 GPRESSURE: 1310900 744.781 -103.568 146.382 -68.3868 842.924 64.652 88.5628 96.1816 -1412.47 PRESSAVG: 1310900 710.79 -23.4872 152.572 -23.4872 513.877 33.0574 126.544 48.7997 -1215.84 GPRESSAVG: 1310900 711.143 -5.21029 152.962 -39.2327 515.657 41.6077 129.309 50.9413 -1205.97 ENERGY: 1310900 6392.6469 12232.3392 5001.1532 257.5699 -113558.6353 1269.9969 3.1013 0.0000 35321.7033 -53080.1247 309.4668 -88401.8280 -52905.3490 309.3387 -12045.0834 58.4113 456092.1325 2.9425 6.9428 SMD 1311000 -18.817 -8.22032 -5.9076 0 0 -126.758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1311000 -11823.1 42.5894 101.678 42.5894 -11909.6 -122.785 68.8122 -105.216 -13547.2 GPRESSURE: 1311000 441.97 -7.35734 76.8788 -96.1037 714.551 69.4675 -70.3154 8.66024 -1375.5 PRESSAVG: 1311000 605.132 54.3171 121.685 54.3171 502.337 3.02201 91.2415 19.9441 -1131.71 GPRESSAVG: 1311000 602.774 51.8333 119.331 68.2639 504.266 1.57353 91.0967 20.0513 -1139.85 TIMING: 1311000 CPU: 30493.4, 0.023303/step Wall: 30493.4, 0.023303/step, 30.3521 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1311000 6381.7511 12206.3534 5013.0682 263.0584 -113453.0002 1215.0413 4.0654 0.0000 35330.0083 -53039.6542 309.5396 -88369.6625 -52846.7008 309.4209 -12426.6044 -72.9919 455922.3227 -8.0812 -10.9356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1311000 WRITING COORDINATES TO DCD FILE AT STEP 1311000 WRITING COORDINATES TO RESTART FILE AT STEP 1311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1311000 FINISHED WRITING RESTART VELOCITIES SMD 1311100 -19.7309 -8.10754 -5.63953 0 0 -145.452 PRESSURE: 1311100 -11798 -47.2489 -122.372 -47.2489 -12144.9 -6.99574 -144.538 12.5373 -13325.5 GPRESSURE: 1311100 552.438 86.0817 169.719 -66.3098 455.43 204.907 68.9832 94.4402 -1064.89 PRESSAVG: 1311100 585.253 31.3907 12.4528 31.3907 536.6 46.1071 -14.4531 64.224 -1111.93 GPRESSAVG: 1311100 577.358 12.1058 6.28358 46.5092 535.797 43.544 -10.4459 71.3028 -1106.96 ENERGY: 1311100 6412.3824 12209.6558 5057.3422 263.2174 -113539.2200 1250.4184 3.7550 0.0000 35278.5742 -53063.8746 309.0889 -88342.4489 -52876.3757 309.2756 -12422.8153 -19.0064 456179.7451 3.3076 2.0642 SMD 1311200 -20.6 -7.8348 -5.60979 0 0 -147.588 PRESSURE: 1311200 -11158.6 -148.014 55.6538 -148.014 -11595.9 166.844 33.4818 187.81 -12798.9 GPRESSURE: 1311200 882.123 8.15782 11.4147 -21.6312 463.506 39.1507 231.835 50.3514 -661.42 PRESSAVG: 1311200 595.009 65.5889 61.1051 65.5889 502.942 7.67402 39.0488 27.787 -1076.79 GPRESSAVG: 1311200 597.897 77.1953 62.216 60.5224 494.835 -0.725858 40.0168 23.6485 -1082.54 ENERGY: 1311200 6360.0494 12271.8670 5018.7778 240.1687 -113575.5919 1382.6143 2.1968 0.0000 35276.0037 -53023.9142 309.0664 -88299.9179 -52832.3598 309.1087 -11851.1146 228.0695 457149.9794 7.0544 3.3985 SMD 1311300 -20.4668 -7.96535 -5.62984 0 0 -146.264 PRESSURE: 1311300 -11345.7 163.811 100.592 163.811 -11394.4 272.561 81.6564 283.229 -13089.1 GPRESSURE: 1311300 926.079 37.3922 37.8345 177.07 784.22 102.962 12.7684 329.996 -1025.93 PRESSAVG: 1311300 656.264 91.263 -50.0877 91.263 514.233 55.4421 -73.194 73.5963 -1227.91 GPRESSAVG: 1311300 659.853 98.0615 -41.0601 81.431 520.582 61.7662 -75.269 74.626 -1228.95 ENERGY: 1311300 6420.7974 12288.0170 5008.5571 255.5019 -113564.4090 1393.2573 1.9515 0.0000 35182.9385 -53013.3883 308.2510 -88196.3268 -52833.0222 309.2736 -11943.0788 228.1237 457424.0308 -19.1363 -16.1701 SMD 1311400 -20.1772 -7.86687 -5.34721 0 0 -165.97 PRESSURE: 1311400 -11561.9 25.9766 -118.62 25.9766 -11364.1 301.217 -147.468 310.8 -12863 GPRESSURE: 1311400 760.791 -83.5261 -106.218 34.3489 740.641 253.052 -76.7583 270.622 -920.459 PRESSAVG: 1311400 610.443 47.1564 -0.696602 47.1564 504.499 27.7425 -26.3704 39.8925 -1150.84 GPRESSAVG: 1311400 611.621 28.8712 -4.56332 53.9964 492.948 26.9416 -31.9049 50.5595 -1142.54 ENERGY: 1311400 6329.2435 12316.3354 5010.0982 260.3186 -113540.8996 1304.5157 3.1415 0.0000 35194.6602 -53122.5865 308.3537 -88317.2467 -52929.3315 308.8575 -11929.6512 193.6577 457451.3981 -11.9656 -12.6581 SMD 1311500 -19.6297 -7.77475 -5.6355 0 0 -146.01 PRESSURE: 1311500 -12297.2 387.989 331.119 387.989 -12048.7 99.6827 307.198 116.086 -13877.7 GPRESSURE: 1311500 37.3911 287.264 213.793 244.312 112.163 59.5636 213.727 161.49 -1714.45 PRESSAVG: 1311500 566.775 38.4574 61.8442 38.4574 485.909 52.464 36.3718 61.2602 -1040.8 GPRESSAVG: 1311500 561.974 48.7711 56.9261 46.4156 495.275 58.249 37.5408 47.7538 -1037.73 ENERGY: 1311500 6451.4973 12246.3345 5026.3783 242.0367 -113588.7219 1329.3424 2.8079 0.0000 35231.0438 -53059.2811 308.6725 -88290.3249 -52879.0273 309.7310 -12741.2360 -521.6307 456497.4228 3.9619 6.5077 SMD 1311600 -18.7674 -7.73225 -5.80804 0 0 -134.092 PRESSURE: 1311600 -11647.7 212.273 161.827 212.273 -11240.9 -103.232 147.423 -98.3054 -12405.3 GPRESSURE: 1311600 740.583 175.759 219.368 132.457 738.556 -258.924 -2.08738 -20.6697 -397.683 PRESSAVG: 1311600 648.009 96.5316 125.428 96.5316 386.228 72.2666 105.926 81.0299 -978.302 GPRESSAVG: 1311600 656.523 103.971 132.206 87.8778 382.676 66.8697 105.443 77.981 -980.472 ENERGY: 1311600 6376.9211 12256.3022 4997.6642 236.9540 -113365.6258 1165.4715 1.4085 0.0000 35276.5609 -53054.3435 309.0713 -88330.9044 -52868.4746 309.2731 -11764.6427 360.4853 456919.6106 18.6448 19.5760 SMD 1311700 -18.4173 -7.75252 -5.78233 0 0 -135.948 PRESSURE: 1311700 -12187.8 290.62 -73.2078 290.62 -11651.7 415.228 -86.9731 418.961 -13407.9 GPRESSURE: 1311700 46.3641 183.318 -106.345 -9.20611 260.611 273.519 -50.2057 416.188 -1146.9 PRESSAVG: 1311700 627.833 114.107 60.5553 114.107 522.395 95.8631 43.8454 102.311 -1160.35 GPRESSAVG: 1311700 632.646 115.118 55.7778 115.656 518.429 94.5596 44.4224 112.553 -1163.44 ENERGY: 1311700 6352.5577 12227.3767 5052.0590 270.5329 -113676.0292 1407.6685 0.6464 0.0000 35299.0373 -53066.1507 309.2682 -88365.1881 -52876.7194 309.6302 -12415.7963 -279.9756 457202.2604 -3.3724 -4.1212 SMD 1311800 -18.5443 -7.79647 -5.81809 0 0 -133.532 PRESSURE: 1311800 -11524.7 215.645 230.645 215.645 -11244.3 316.04 211.901 329.741 -13165.2 GPRESSURE: 1311800 912.458 88.5233 326.556 -1.59888 972.66 198.457 196.764 40.2292 -799.489 PRESSAVG: 1311800 520.199 243.666 142.22 243.666 447.969 67.466 127.779 73.9008 -1058.75 GPRESSAVG: 1311800 514.476 223.756 140.403 238.665 457.623 67.5201 127.335 69.4268 -1058.59 ENERGY: 1311800 6328.7411 12378.3377 5005.3908 246.5614 -113678.8695 1422.7879 1.5527 0.0000 35208.1824 -53087.3156 308.4722 -88295.4980 -52907.5073 309.1135 -11978.0677 361.8764 455078.0962 -30.1956 -28.8294 SMD 1311900 -19.1608 -8.03369 -6.04774 0 0 -117.646 PRESSURE: 1311900 -12403.7 544.158 401.46 544.158 -11470.6 50.7013 393.626 59.4007 -13620.5 GPRESSURE: 1311900 8.16644 294.69 336.705 345.714 396.679 -114.031 -38.7071 55.0355 -1117.04 PRESSAVG: 1311900 547.558 250.507 106.063 250.507 732.144 6.37213 93.4691 16.0944 -1129.58 GPRESSAVG: 1311900 541.397 263.206 101.995 241.015 718.457 14.0885 95.0065 15.1978 -1125.55 ENERGY: 1311900 6377.4843 12205.2239 5017.0458 261.0253 -113363.7487 1079.8655 0.5243 0.0000 35262.6901 -53159.8895 308.9498 -88422.5796 -52976.2335 308.9927 -12498.2883 -237.3983 456363.3833 50.0404 44.7681 SMD 1312000 -19.3468 -7.76171 -6.14007 0 0 -111.301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1312000 -11867.5 385.932 407.435 385.932 -11544.6 -9.5128 393.266 6.45837 -12930.1 GPRESSURE: 1312000 403.531 146.868 178.081 278.34 534.861 -4.64857 99.6645 68.8498 -1001.94 PRESSAVG: 1312000 497.004 147.807 133.367 147.807 538.886 -62.6813 122.498 -47.1625 -1103.72 GPRESSAVG: 1312000 499.426 138.911 124.982 166.582 545.813 -62.5704 129.752 -33.8389 -1106.87 TIMING: 1312000 CPU: 30516.7, 0.0233558/step Wall: 30516.7, 0.0233558/step, 30.4144 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1312000 6350.7511 12280.0648 5044.8200 241.5910 -113548.9410 1331.1845 1.4356 0.0000 35156.3277 -53142.7663 308.0179 -88299.0940 -52959.7213 308.6359 -12114.0838 -21.1839 457586.6613 -22.6111 -20.5430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1312000 WRITING COORDINATES TO DCD FILE AT STEP 1312000 WRITING COORDINATES TO RESTART FILE AT STEP 1312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1312000 FINISHED WRITING RESTART VELOCITIES SMD 1312100 -19.4211 -7.63848 -6.01328 0 0 -120.179 PRESSURE: 1312100 -11686.1 165.291 461.521 165.291 -11200.5 -53.4162 440.974 -43.3356 -12830.7 GPRESSURE: 1312100 760.578 36.356 218.744 242.276 1102.75 80.3657 383.787 148.05 -745.544 PRESSAVG: 1312100 514.696 97.4197 164.766 97.4197 634.377 -38.507 145.861 -27.5353 -1115.81 GPRESSAVG: 1312100 524.791 101.281 178.003 89.5093 635.782 -46.7143 125.756 -40.8634 -1127.04 ENERGY: 1312100 6372.2633 12318.1730 4983.1542 257.1591 -113842.7026 1619.9127 1.9545 0.0000 35171.6158 -53118.4700 308.1518 -88290.0858 -52934.0616 308.7699 -11905.7661 372.5958 456727.7728 11.0873 11.1763 SMD 1312200 -19.0752 -7.67689 -6.12232 0 0 -112.673 PRESSURE: 1312200 -11918.1 269.134 -35.6222 269.134 -12424.9 -183.806 -48.8365 -174.29 -13844.4 GPRESSURE: 1312200 -0.881148 134.973 -138.056 130.805 -314.412 -93.8649 -131.762 47.1028 -1614.39 PRESSAVG: 1312200 566.553 24.096 53.261 24.096 536.487 -123.792 33.242 -114.963 -1148.19 GPRESSAVG: 1312200 564.423 31.36 45.2002 16.8648 540.046 -121.084 45.7894 -105.661 -1147.86 ENERGY: 1312200 6395.2103 12255.8262 5003.0661 257.3221 -113306.6970 1167.2836 1.3705 0.0000 35114.2091 -53112.4091 307.6489 -88226.6182 -52925.4869 308.5759 -12729.1535 -643.2272 458338.7436 -15.0501 -14.4633 LDB: ============= START OF LOAD BALANCING ============== 30565.9 LDB: ============== END OF LOAD BALANCING =============== 30565.9 SMD 1312300 -18.5843 -7.60919 -6.39381 0 0 -93.8795 PRESSURE: 1312300 -11976.4 -139.903 -268.993 -139.903 -11590 65.0737 -284.593 74.9119 -13392.8 GPRESSURE: 1312300 227.271 -98.9701 -221.46 -45.2059 449.725 -8.90744 4.8264 194.009 -1239.33 PRESSAVG: 1312300 571.068 80.446 184.883 80.446 690.864 -72.1013 167.764 -63.4259 -1241.19 GPRESSAVG: 1312300 571.064 85.0448 193.004 83.2584 681.94 -69.7399 165.544 -66.4339 -1231.55 ENERGY: 1312300 6426.1123 12237.8423 5004.3737 232.6313 -113651.1748 1369.5786 0.8969 0.0000 35319.1099 -53060.6299 309.4441 -88379.7397 -52880.1129 309.6709 -12319.7259 -187.4432 457527.8458 6.9131 7.1517 LDB: ============= START OF LOAD BALANCING ============== 30568.2 LDB: TIME 30568.2 LOAD: AVG 1.53933 MAX 1.60633 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25766 LDB: TIME 30568.2 LOAD: AVG 1.53933 MAX 1.60633 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25766 LDB: ============== END OF LOAD BALANCING =============== 30568.2 SMD 1312400 -18.9568 -7.76609 -6.39854 0 0 -93.6205 PRESSURE: 1312400 -11759.7 198.112 243.678 198.112 -11785.7 -109.286 228.876 -98.761 -13495.5 GPRESSURE: 1312400 514.878 186.687 328.968 105.284 298.663 -10.8654 379.944 15.8347 -1610.22 PRESSAVG: 1312400 593.163 54.4522 72.3596 54.4522 623.405 -137.09 57.2161 -127.458 -1223.87 GPRESSAVG: 1312400 595.944 44.4509 72.6913 67.9953 626.008 -141.87 73.9681 -127.288 -1228.37 ENERGY: 1312400 6377.2447 12290.5594 5040.9322 233.4283 -113402.4757 1280.0675 0.8743 0.0000 35136.0260 -53043.3432 307.8400 -88179.3692 -52854.3655 308.9610 -12346.9570 -265.5610 457796.7566 -2.4350 -2.1387 SMD 1312500 -19.2551 -8.13488 -6.04908 0 0 -117.97 PRESSURE: 1312500 -11497.2 167.664 6.08582 167.664 -11269.1 -168.05 -0.526084 -166.111 -13584.2 GPRESSURE: 1312500 770.709 -12.8583 77.3813 179.094 886.438 -45.3236 183.846 -85.8994 -1442.14 PRESSAVG: 1312500 561.269 76.6223 90.9352 76.6223 602.623 -118.891 82.1911 -111.875 -1165.36 GPRESSAVG: 1312500 559.204 80.9446 95.5995 66.4173 596.584 -110.547 67.3679 -110.906 -1166.71 ENERGY: 1312500 6451.7847 12341.3168 5018.5840 234.4872 -113750.7315 1414.8214 0.3049 0.0000 35297.0885 -52992.3440 309.2511 -88289.4325 -52805.9338 308.5764 -12116.8376 71.6698 456730.4917 -0.4900 -3.6402 SMD 1312600 -19.5824 -8.23966 -6.0734 0 0 -116.35 PRESSURE: 1312600 -11760.3 -310.654 553.534 -310.654 -11644.5 21.8096 539.107 15.0681 -12641.8 GPRESSURE: 1312600 611.546 -277.33 416.428 33.3917 663.365 -82.8135 458.612 67.448 -776.603 PRESSAVG: 1312600 440.287 20.1483 22.6138 20.1483 632.271 14.4724 10.7389 10.5 -1121.28 GPRESSAVG: 1312600 441.029 22.5899 9.74955 22.0964 638.185 4.02047 4.36236 10.694 -1117.88 ENERGY: 1312600 6418.4646 12335.6863 5031.6251 253.3674 -113723.5966 1325.6716 1.1366 0.0000 35482.6237 -52875.0213 310.8767 -88357.6450 -52689.2659 310.8507 -12015.5366 166.1025 456123.3715 -16.2417 -12.8874 SMD 1312700 -19.7842 -7.95173 -5.84436 0 0 -132.332 PRESSURE: 1312700 -11845.2 -178.36 348.369 -178.36 -11724.5 69.6402 336.818 65.1029 -12484.2 GPRESSURE: 1312700 674.954 -58.9404 260.302 -61.1008 258.794 120.629 244.542 172.769 -651.133 PRESSAVG: 1312700 512.554 -11.1566 76.1554 -11.1566 571.16 5.71106 67.5233 -2.20924 -1009.1 GPRESSAVG: 1312700 508.039 -14.0194 81.8426 -3.89711 582.472 12.4116 84.7378 -6.81834 -1006.69 ENERGY: 1312700 6365.2929 12178.9305 5046.3555 215.8946 -113654.3408 1512.9479 0.9594 0.0000 35406.6495 -52927.3105 310.2110 -88333.9599 -52739.8080 309.9141 -12017.9620 94.2050 456489.8767 24.8701 27.9410 SMD 1312800 -19.7865 -8.06294 -5.32635 0 0 -168.393 PRESSURE: 1312800 -11913.2 227.878 280.198 227.878 -11286.1 156.234 268.632 153.029 -13413.5 GPRESSURE: 1312800 645.359 104.59 353.982 136.471 567.315 274.315 226.264 348.052 -1263.93 PRESSAVG: 1312800 549.763 68.845 125.141 68.845 583.455 15.8706 112.761 11.4727 -1064.27 GPRESSAVG: 1312800 550.536 63.438 120.256 63.0911 571.257 20.1255 104.084 11.9431 -1064.57 ENERGY: 1312800 6363.5234 12275.9098 5123.8756 254.2593 -113635.3028 1379.9932 0.6515 0.0000 35225.5024 -53011.5877 308.6239 -88237.0901 -52827.9974 310.3649 -12204.2815 -17.0867 456440.9481 22.9820 19.0727 SMD 1312900 -19.5013 -7.74826 -5.68406 0 0 -143.609 PRESSURE: 1312900 -11946.9 145.826 -116.757 145.826 -12116.3 -201.399 -140.008 -212.222 -13390.6 GPRESSURE: 1312900 642.625 229.853 -170.523 103.346 221.188 103.978 99.8253 27.4158 -1190.33 PRESSAVG: 1312900 585.151 135.354 114.913 135.354 516.917 -47.3673 97.4362 -54.5623 -1050.81 GPRESSAVG: 1312900 583.846 132.403 131.588 141.476 524.568 -42.6643 90.5471 -58.5219 -1047.22 ENERGY: 1312900 6362.7662 12340.6749 4995.6757 258.1016 -113547.9205 1339.0808 1.5436 0.0000 35244.0543 -53006.0235 308.7865 -88250.0778 -52815.8159 309.8181 -12484.5893 -108.8405 456402.1052 17.0874 20.3993 SMD 1313000 -19.3824 -7.86882 -5.75169 0 0 -138.98 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1313000 -11035.4 -294.673 -93.9558 -294.673 -11701.7 -119.726 -116.93 -121.373 -13335.5 GPRESSURE: 1313000 1136.25 -47.0929 -74.5926 -149.209 735.832 -152.076 56.4176 22.747 -991.825 PRESSAVG: 1313000 528.826 79.1028 55.037 79.1028 483.173 30.018 31.6707 23.6112 -1025.46 GPRESSAVG: 1313000 527.029 98.9241 48.83 75.7945 483.439 14.1779 45.0214 18.444 -1026.43 TIMING: 1313000 CPU: 30540.1, 0.0234005/step Wall: 30540.1, 0.0234005/step, 30.4662 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1313000 6358.8524 12221.9133 4997.2031 250.2335 -113088.4962 1092.2150 1.3239 0.0000 35226.4629 -52940.2921 308.6324 -88166.7550 -52752.3556 308.4366 -12024.1883 293.4205 457274.2255 -4.4856 -5.3204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1313000 WRITING COORDINATES TO DCD FILE AT STEP 1313000 WRITING COORDINATES TO RESTART FILE AT STEP 1313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1313000 FINISHED WRITING RESTART VELOCITIES SMD 1313100 -19.5122 -7.86809 -5.55207 0 0 -152.918 PRESSURE: 1313100 -11912.2 382.178 -343.07 382.178 -11816.5 -74.3873 -357.857 -66.622 -13309.8 GPRESSURE: 1313100 22.0126 264.409 -124.107 159.218 214.549 -73.5156 45.3355 29.3922 -1259.62 PRESSAVG: 1313100 565.279 96.158 75.7681 96.158 579.634 16.8496 57.3509 22.6531 -1041.93 GPRESSAVG: 1313100 567.021 85.8056 74.8521 94.9648 575.814 14.4025 49.6769 31.7447 -1051.87 ENERGY: 1313100 6418.1371 12352.5398 5019.7849 245.7761 -113289.3778 1054.0964 0.8462 0.0000 35309.4557 -52888.7415 309.3595 -88198.1973 -52700.1613 309.3261 -12346.1865 -341.0182 456542.6659 34.3284 30.3210 SMD 1313200 -19.5067 -7.98231 -5.8076 0 0 -135.234 PRESSURE: 1313200 -10563 250.405 -182.445 250.405 -10956.4 51.6996 -203.491 62.8079 -11722.9 GPRESSURE: 1313200 1621.08 245.816 9.90181 110.189 1379.4 117.949 -0.391413 95.765 61.211 PRESSAVG: 1313200 536.445 112.467 50.497 112.467 549.633 -32.1166 33.4087 -24.0255 -1149.43 GPRESSAVG: 1313200 541.415 104.993 49.3064 112.134 543.674 -27.2573 40.6634 -16.6914 -1143.53 ENERGY: 1313200 6343.7665 12255.2895 4990.0393 259.1593 -113783.9448 1509.3528 1.6171 0.0000 35453.0132 -52971.7070 310.6173 -88424.7202 -52787.3767 309.3026 -11080.7503 1020.5641 454884.9430 -21.1166 -19.4815 SMD 1313300 -19.319 -7.90335 -5.91303 0 0 -127.978 PRESSURE: 1313300 -11323 403.219 159.208 403.219 -11536.5 -57.6175 140.506 -47.4136 -13032.1 GPRESSURE: 1313300 802.518 252.083 144.771 283.189 813.765 -4.41579 -57.4348 -43.556 -769.26 PRESSAVG: 1313300 524.931 115.801 40.276 115.801 498.179 36.5541 22.4748 46.8048 -1020.18 GPRESSAVG: 1313300 525.901 112.852 43.6769 125.024 507.072 41.3261 4.45566 36.9084 -1022.48 ENERGY: 1313300 6525.7967 12225.2059 4997.1779 242.5988 -113702.8385 1454.6614 1.7477 0.0000 35279.5634 -52976.0867 309.0976 -88255.6501 -52796.2016 309.8873 -11963.8312 282.3408 455162.5460 0.9762 3.4969 SMD 1313400 -19.4912 -8.0602 -5.61403 0 0 -148.822 PRESSURE: 1313400 -11817 228.569 22.4096 228.569 -11343.9 302.546 7.4153 302.145 -13327.3 GPRESSURE: 1313400 320.73 178.075 243.35 341.134 643.704 260.747 72.3688 67.4998 -936.5 PRESSAVG: 1313400 422.695 179.329 -45.9205 179.329 590.18 -29.7798 -59.9399 -27.047 -1063.22 GPRESSAVG: 1313400 419.657 190.192 -54.9574 165.522 581.723 -36.2339 -50.8299 -26.9103 -1065.6 ENERGY: 1313400 6361.0476 12330.6965 5030.2237 240.6602 -113375.9059 1090.7775 1.5301 0.0000 35329.2043 -52991.7659 309.5325 -88320.9702 -52804.9286 309.4841 -12162.7302 9.3112 455024.8450 -16.7805 -21.4070 SMD 1313500 -19.4951 -7.97596 -5.56553 0 0 -152.261 PRESSURE: 1313500 -11628.4 146.87 -331.576 146.87 -11325.8 144.025 -340.666 137.323 -12670.5 GPRESSURE: 1313500 688.422 52.6097 -84.9636 244.736 880.033 39.6258 -210.059 7.82598 -413.049 PRESSAVG: 1313500 438.503 88.0328 9.14128 88.0328 659.239 54.4618 -3.41046 51.9429 -1031.68 GPRESSAVG: 1313500 440.807 84.6232 12.3353 91.9459 664.596 73.8784 -2.92002 46.4345 -1027.93 ENERGY: 1313500 6456.8798 12279.0213 5056.6248 247.2271 -113398.7764 1157.9465 1.1339 0.0000 35267.7879 -52932.1551 308.9944 -88199.9429 -52746.2189 310.4899 -11874.8998 385.1351 454657.9095 22.0200 25.8239 SMD 1313600 -19.2829 -7.79888 -5.21723 0 0 -176.53 PRESSURE: 1313600 -12113.9 -123.809 80.0217 -123.809 -12077.4 -6.74147 82.4858 -19.951 -13685.9 GPRESSURE: 1313600 -28.6888 -58.9017 29.2147 88.5551 43.6751 -110.165 226.946 79.6761 -1705.66 PRESSAVG: 1313600 515.456 67.489 -35.986 67.489 652.45 62.3956 -43.5484 49.9743 -1186.29 GPRESSAVG: 1313600 508.932 70.7154 -37.7699 72.9191 646.202 52.8023 -28.4559 56.3829 -1177.66 ENERGY: 1313600 6512.2463 12249.6962 4989.4631 252.6648 -113054.1814 970.7687 1.8750 0.0000 35223.4901 -52853.9772 308.6063 -88077.4673 -52663.4234 309.9522 -12625.7672 -563.5571 456446.2798 -6.1285 -7.5091 SMD 1313700 -19.1661 -8.0761 -5.21298 0 0 -176.895 PRESSURE: 1313700 -12435.4 122.084 81.1099 122.084 -11964 -66.2885 84.2384 -63.246 -13032.8 GPRESSURE: 1313700 212.14 249.567 117.748 81.1483 286.938 -193.613 -38.2497 -74.9791 -1145.77 PRESSAVG: 1313700 536.607 9.55742 101.035 9.55742 650.177 102.427 101.707 99.044 -1099.73 GPRESSAVG: 1313700 538.375 14.4583 97.4586 8.1762 652.502 103.343 81.0915 101.324 -1109.48 ENERGY: 1313700 6419.7534 12312.0327 4973.6809 243.7225 -113586.5508 1310.8754 1.5054 0.0000 35346.1193 -52978.8612 309.6807 -88324.9805 -52793.1649 309.7131 -12477.3753 -215.5642 455012.3847 29.0192 27.1312 SMD 1313800 -18.9073 -8.55458 -5.20404 0 0 -177.586 PRESSURE: 1313800 -11954.3 279.072 132.888 279.072 -11685.9 -257.037 129.72 -252.835 -13371.2 GPRESSURE: 1313800 552.765 127.458 116.717 148.592 640.141 -196.601 275.443 -60.0379 -1173.58 PRESSAVG: 1313800 627.969 -5.18551 -79.3019 -5.18551 682.885 9.25609 -81.2695 10.0725 -1246.46 GPRESSAVG: 1313800 622.666 -11.5622 -80.1154 -9.73998 680.241 1.104 -74.0758 17.9341 -1247.12 ENERGY: 1313800 6373.8421 12291.8566 4961.9518 245.3081 -113695.5792 1454.8576 0.4623 0.0000 35339.0545 -53028.2461 309.6188 -88367.3006 -52836.0340 309.8965 -12337.1531 6.4429 454353.3099 21.4650 18.5971 SMD 1313900 -19.5316 -8.25899 -5.52907 0 0 -155.072 PRESSURE: 1313900 -11769.9 -71.032 -2.5981 -71.032 -11240.4 19.8181 1.28785 13.1324 -13058.7 GPRESSURE: 1313900 609.286 -139.732 2.42212 -10.9931 605.254 258.802 17.6273 148.378 -1233.7 PRESSAVG: 1313900 594.84 48.9743 14.5312 48.9743 616.683 -21.2022 12.8098 -21.5988 -1273.06 GPRESSAVG: 1313900 605.121 36.5186 12.8371 53.4371 607.435 -15.0046 18.9566 -32.5963 -1272.06 ENERGY: 1313900 6325.9975 12162.8607 5008.4694 251.6281 -113265.4641 1173.5970 0.6133 0.0000 35241.6903 -53100.6079 308.7658 -88342.2982 -52908.4539 309.3797 -12022.9912 -6.3881 455078.0602 -20.5110 -19.8353 SMD 1314000 -19.4579 -8.78683 -5.4718 0 0 -159.12 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1314000 -11785.8 32.9296 405.859 32.9296 -11304.9 6.99953 417.479 -1.01935 -13142.7 GPRESSURE: 1314000 647.084 49.9747 99.3156 -162.764 828.507 91.8447 265.966 -95.4891 -1029.3 PRESSAVG: 1314000 699.558 71.0821 92.4684 71.0821 639.85 14.3776 104.222 6.82267 -1361.74 GPRESSAVG: 1314000 696.795 86.8001 105.179 72.4611 644.846 12.2236 95.7941 15.1611 -1357.41 TIMING: 1314000 CPU: 30563.5, 0.0233853/step Wall: 30563.5, 0.0233853/step, 30.4399 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1314000 6411.4399 12335.8651 4969.4447 266.7654 -113521.7776 1207.4798 0.5947 0.0000 35266.9856 -53063.2024 308.9874 -88330.1881 -52875.0830 309.0700 -12077.7945 148.7620 455315.8611 -7.4448 -5.2569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1314000 WRITING COORDINATES TO DCD FILE AT STEP 1314000 WRITING COORDINATES TO RESTART FILE AT STEP 1314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1314000 FINISHED WRITING RESTART VELOCITIES SMD 1314100 -19.4049 -9.0225 -5.56087 0 0 -153.002 PRESSURE: 1314100 -11319.6 -83.4487 -249.358 -83.4487 -12201.7 332.918 -250.065 322.202 -13442.6 GPRESSURE: 1314100 890.024 -187.731 -205.704 -173.478 280.828 192.165 -104.359 58.2661 -1172.13 PRESSAVG: 1314100 759.988 26.008 23.3545 26.008 461.994 95.8252 26.4791 86.5318 -1242.58 GPRESSAVG: 1314100 758.861 26.206 13.6202 28.5472 476.396 95.6205 23.4591 87.9755 -1238.86 ENERGY: 1314100 6525.4163 12313.5082 5011.1216 255.7595 -113623.4000 1411.6200 0.4744 0.0000 35049.0303 -53056.4697 307.0778 -88105.5000 -52878.3322 309.8346 -12321.2868 -0.4264 454422.9098 -6.8667 -1.2020 SMD 1314200 -19.1356 -8.30979 -5.63087 0 0 -148.208 PRESSURE: 1314200 -12371.4 370.398 -164.369 370.398 -12166.6 320.687 -166.202 315.487 -13883.4 GPRESSURE: 1314200 -27.6161 376.116 -18.5809 76.8923 242.188 326.794 -15.17 98.8484 -1680.09 PRESSAVG: 1314200 712.618 -17.63 -20.674 -17.63 597.668 80.6444 -25.0284 72.9504 -1224.74 GPRESSAVG: 1314200 702.249 -24.2373 -19.862 -25.1552 591.526 86.0052 -19.362 64.3302 -1229.03 ENERGY: 1314200 6480.4843 12106.6657 4977.0167 257.4933 -113426.8970 1181.7779 0.1259 0.0000 35231.8386 -53191.4947 308.6795 -88423.3332 -53004.9264 310.0371 -12807.1094 -488.5050 455038.7777 28.5161 21.5798 SMD 1314300 -18.9043 -7.69601 -5.50904 0 0 -156.742 PRESSURE: 1314300 -11222.9 -271.255 -185.231 -271.255 -11758.5 -160.144 -184.524 -168.213 -12769.5 GPRESSURE: 1314300 930.721 -183.704 -154.785 23.5106 583.213 -98.6372 72.1397 -182.258 -639.88 PRESSAVG: 1314300 729.523 123.126 41.0449 123.126 517.62 21.4266 43.8143 14.097 -1178.83 GPRESSAVG: 1314300 741.714 136.035 54.7366 114.293 520.774 16.898 29.653 11.6886 -1180.81 ENERGY: 1314300 6362.5938 12198.7213 5058.3504 245.6267 -113741.2578 1330.5955 0.4724 0.0000 35394.2486 -53150.6491 310.1024 -88544.8977 -52968.1309 308.9724 -11916.9820 291.3516 455077.0760 22.7712 27.2251 SMD 1314400 -19.5002 -7.6039 -5.53882 0 0 -154.743 PRESSURE: 1314400 -11226.4 144.163 126.028 144.163 -11845.1 215.126 123.639 214.859 -13413.4 GPRESSURE: 1314400 499.556 186.723 -25.7648 164.107 332.097 71.5897 -104.02 -25.2609 -1282.26 PRESSAVG: 1314400 705.126 29.3915 46.2334 29.3915 583.087 15.5503 45.0927 12.0788 -1322.2 GPRESSAVG: 1314400 694.146 17.2898 36.077 44.9756 575.231 15.8264 51.646 17.1519 -1313.51 ENERGY: 1314400 6441.7966 12153.3545 5062.0984 249.6941 -113678.4138 1358.1773 0.4097 0.0000 35280.1321 -53132.7511 309.1026 -88412.8832 -52944.5587 309.5034 -12161.6353 -150.2039 455065.2192 -11.3302 -14.7124 SMD 1314500 -19.9075 -8.20306 -5.6037 0 0 -150.304 PRESSURE: 1314500 -11720.9 484.784 402.068 484.784 -11733.5 419.633 398.798 422.199 -13297.8 GPRESSURE: 1314500 345.68 377.943 336.007 369.045 373.18 294.482 309.919 202.896 -1202.13 PRESSAVG: 1314500 593.66 208.2 67.0162 208.2 552.081 115.398 65.0521 117.061 -1137.92 GPRESSAVG: 1314500 602.021 211.499 62.3061 201.113 551.666 110.192 75.3792 104.776 -1149.25 ENERGY: 1314500 6478.8655 12195.0849 4964.3069 252.7238 -113111.9852 942.5378 1.4448 0.0000 35166.8666 -53110.1550 308.1102 -88277.0216 -52924.7221 309.5938 -12250.7344 -161.0888 454815.2825 2.6065 1.4789 SMD 1314600 -20.3314 -7.74535 -5.68338 0 0 -144.837 PRESSURE: 1314600 -11611.6 254.611 164.463 254.611 -12048.1 691.071 155.796 691.998 -14278.9 GPRESSURE: 1314600 497.416 156.619 211.225 105.635 180.198 265.598 25.1752 303.981 -1761.88 PRESSAVG: 1314600 651.944 125.566 130.756 125.566 575.975 231.585 121.513 232.225 -1191.23 GPRESSAVG: 1314600 660.456 120.101 131.817 121.183 578.568 235.538 117.808 247.28 -1195.19 ENERGY: 1314600 6431.0193 12334.0427 4950.3581 251.1424 -113194.4701 871.4620 1.1146 0.0000 35237.9537 -53117.3772 308.7330 -88355.3309 -52930.7300 308.8440 -12646.2042 -361.4226 454741.6467 12.2296 14.6109 SMD 1314700 -20.3797 -7.63522 -5.86271 0 0 -132.447 PRESSURE: 1314700 -11371.7 262.43 135.183 262.43 -11676.2 148.981 130.653 141.554 -13304.9 GPRESSURE: 1314700 575.631 171.297 -58.7238 133.746 594.06 13.1985 181.364 -76.32 -1210.46 PRESSAVG: 1314700 627.254 174.8 30.3005 174.8 528.693 71.1727 21.8793 71.5114 -1184.1 GPRESSAVG: 1314700 622.658 186.58 34.7515 171.373 533.296 71.388 17.0847 53.9472 -1180.48 ENERGY: 1314700 6408.7781 12252.5623 4956.1360 246.4382 -113324.7869 1075.6151 1.3045 0.0000 35263.8469 -53120.1058 308.9599 -88383.9527 -52939.1934 309.4132 -12117.5943 -13.5908 454414.2541 -9.3828 -8.1743 SMD 1314800 -20.0731 -7.88806 -5.993 0 0 -123.464 PRESSURE: 1314800 -10950.9 206.984 654.12 206.984 -11755.8 -69.4307 654.16 -73.1021 -13173.7 GPRESSURE: 1314800 945.795 179.658 460.744 107.843 719.08 -28.5667 568.201 -113.671 -741.698 PRESSAVG: 1314800 684.112 74.8724 45.6607 74.8724 445.841 139.046 42.4847 131.485 -1073.47 GPRESSAVG: 1314800 682.262 71.1527 48.0501 88.354 446.356 147.555 48.9865 136.373 -1071.67 ENERGY: 1314800 6398.8734 12389.5630 5010.4588 244.9087 -113128.3536 990.8340 0.2501 0.0000 34997.4980 -53095.9678 306.6263 -88093.4657 -52906.2283 309.6513 -11960.1436 307.7256 455507.4766 18.8269 18.9842 SMD 1314900 -19.7614 -8.01494 -6.1945 0 0 -109.534 PRESSURE: 1314900 -12198.1 86.8866 260.826 86.8866 -12622.4 -64.9308 258.968 -69.4404 -14221.2 GPRESSURE: 1314900 146.705 204.732 342.643 157.873 -120.514 -55.82 273.18 -6.33196 -1953.87 PRESSAVG: 1314900 761.426 97.2483 -4.99461 97.2483 374.155 79.1547 -6.12927 73.589 -1124.64 GPRESSAVG: 1314900 759.81 95.6152 -2.44503 102.53 366.793 76.7619 -8.99021 85.6261 -1122.91 ENERGY: 1314900 6430.7203 12275.1791 5037.9343 261.6981 -113185.1313 1004.2889 0.2208 0.0000 35151.3576 -53023.7322 307.9743 -88175.0899 -52834.9028 308.8670 -13013.9106 -642.5606 455150.1284 3.6466 1.2295 SMD 1315000 -19.6529 -7.80261 -5.91931 0 0 -128.723 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1315000 -10985.5 -106.421 -13.4519 -106.421 -11605.6 185.917 -24.5996 185.203 -12980.7 GPRESSURE: 1315000 1045.25 -85.2564 -79.0447 -94.6647 739.933 127.323 82.1755 78.6868 -727.643 PRESSAVG: 1315000 759.66 81.1467 118.609 81.1467 342.261 142.579 112.675 139.844 -1106.93 GPRESSAVG: 1315000 755.619 85.0681 108.943 71.4645 345.346 137.543 104.748 127.261 -1102.34 TIMING: 1315000 CPU: 30586.7, 0.0232193/step Wall: 30586.7, 0.0232193/step, 30.2174 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1315000 6423.0271 12354.8322 5020.2267 276.0489 -113483.1970 1201.3275 0.6511 0.0000 35202.7930 -53004.2904 308.4250 -88207.0834 -52822.7884 310.2232 -11857.2708 352.5141 454232.8880 -1.6697 -0.4586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1315000 WRITING COORDINATES TO DCD FILE AT STEP 1315000 WRITING COORDINATES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART VELOCITIES SMD 1315100 -19.7543 -7.23371 -5.72496 0 0 -142.296 PRESSURE: 1315100 -11309.5 -253.287 71.2468 -253.287 -12245 61.384 54.0939 71.6903 -13552.5 GPRESSURE: 1315100 489.776 45.7149 154.92 -15.5473 -6.7084 99.7476 184.853 47.5645 -1349.22 PRESSAVG: 1315100 738.312 126.113 141.717 126.113 426.174 50.5501 127.301 57.9967 -1182.17 GPRESSAVG: 1315100 729.584 124.484 136.722 127.543 416.388 49.1937 137.31 63.2894 -1182.15 ENERGY: 1315100 6372.3914 12338.3774 5004.2676 233.3997 -113176.8909 924.5025 1.2792 0.0000 35356.5810 -52946.0921 309.7724 -88302.6731 -52762.8293 309.7142 -12369.0027 -288.7170 455297.7331 -5.8942 -12.0595 SMD 1315200 -19.5903 -7.08575 -5.7325 0 0 -141.841 PRESSURE: 1315200 -12026.6 -83.6427 474.412 -83.6427 -12056.9 307.686 459.731 309.24 -14223.4 GPRESSURE: 1315200 54.2357 -24.5397 257.503 -7.62963 159.444 42.9893 333.678 52.6706 -1839.59 PRESSAVG: 1315200 630.825 155.998 77.9034 155.998 505.731 28.0609 61.6121 33.879 -1082.35 GPRESSAVG: 1315200 643.147 157.327 96.6644 163.489 504.839 29.4588 56.2184 43.3922 -1077.87 ENERGY: 1315200 6439.2032 12192.8936 5037.1473 246.3207 -113212.8591 884.2190 1.4358 0.0000 35479.5607 -52932.0789 310.8498 -88411.6396 -52748.2469 310.1594 -12768.9721 -541.9698 455998.9578 18.0699 23.3716 SMD 1315300 -19.4913 -7.28209 -5.44739 0 0 -161.72 PRESSURE: 1315300 -11701 135.319 577.151 135.319 -12018.4 263.035 562.156 262.228 -13094.1 GPRESSURE: 1315300 207.451 236.592 116.941 299.26 182.158 78.2056 300.733 32.3348 -1074.14 PRESSAVG: 1315300 567.695 36.8095 203.066 36.8095 432.238 47.5159 184.207 47.4617 -1085.64 GPRESSAVG: 1315300 563.343 32.484 182.383 29.796 450.629 46.3681 188.015 43.8789 -1090.46 ENERGY: 1315300 6359.9734 12351.3377 4988.0019 248.6373 -113390.3177 1055.9073 0.8224 0.0000 35397.9916 -52987.6460 310.1352 -88385.6376 -52793.1630 309.7790 -12271.1451 -228.1775 455854.1923 -28.5688 -25.4975 SMD 1315400 -19.4007 -7.76235 -5.52955 0 0 -156.081 PRESSURE: 1315400 -11628.6 -162.08 227.022 -162.08 -12578.1 -60.1444 214.019 -56.282 -13895.5 GPRESSURE: 1315400 568.943 -166.78 101.753 -116.305 -54.7974 -40.8916 5.43377 133.386 -1720.61 PRESSAVG: 1315400 673.661 25.9544 159.63 25.9544 504.286 -23.7127 144.996 -23.4048 -1136.41 GPRESSAVG: 1315400 672.82 22.8438 170.154 25.4998 501.72 -26.4917 141.193 -35.3901 -1139.85 ENERGY: 1315400 6455.7611 12333.5793 4985.9928 254.8779 -113217.2108 1072.0185 1.1105 0.0000 35087.3149 -53026.5559 307.4132 -88113.8707 -52839.8492 309.0131 -12700.7331 -402.1551 456594.2473 13.8449 11.5642 SMD 1315500 -19.4005 -7.94254 -5.40496 0 0 -164.807 PRESSURE: 1315500 -11009.7 60.569 -136.624 60.569 -11420.6 -329.79 -147.75 -325.061 -13584.5 GPRESSURE: 1315500 1335.43 32.4962 24.7641 -15.9195 970.128 -116.863 -35.2777 -119.609 -1095.62 PRESSAVG: 1315500 630.055 2.92591 77.6426 2.92591 516.19 -15.1015 65.306 -12.675 -1184.24 GPRESSAVG: 1315500 639.767 13.7403 75.0088 0.925743 507.13 -8.23849 75.3384 4.57572 -1173.19 ENERGY: 1315500 6419.0261 12225.7699 4998.1822 274.4405 -113525.7499 1387.3729 0.6137 0.0000 35285.1823 -52935.1625 309.1468 -88220.3447 -52752.2554 309.5091 -12004.9225 403.3129 455406.1604 -12.6652 -8.7635 SMD 1315600 -19.0947 -8.00605 -5.66526 0 0 -146.791 PRESSURE: 1315600 -11342.3 256.291 147.5 256.291 -11864.8 169.271 129.314 162.269 -13319.7 GPRESSURE: 1315600 702.47 298.786 -27.469 161.058 387.102 121.972 169.559 -40.5014 -1094.36 PRESSAVG: 1315600 657.654 101.612 170.328 101.612 542.588 -1.43852 157.939 -0.815909 -1138.66 GPRESSAVG: 1315600 648.666 101.71 178.35 99.389 541.982 7.26103 155.274 -1.00971 -1142.21 ENERGY: 1315600 6375.9991 12277.7868 4977.9251 257.4111 -113271.9112 1165.8979 1.0621 0.0000 35368.6597 -52847.1695 309.8782 -88215.8292 -52664.1500 309.3117 -12175.5758 -1.5971 456354.3312 20.5291 16.1463 SMD 1315700 -19.02 -7.87896 -5.50497 0 0 -157.997 PRESSURE: 1315700 -11811.6 56.5298 328.895 56.5298 -12176.9 10.567 312.982 -2.75718 -13039.6 GPRESSURE: 1315700 526.729 55.4632 166.193 -101.129 372.498 -84.3162 57.7746 -31.6373 -737.21 PRESSAVG: 1315700 657.548 30.1213 80.0078 30.1213 448.173 63.2718 62.6752 52.5226 -1136.55 GPRESSAVG: 1315700 661.769 9.49358 71.5157 41.8292 450.615 61.4528 54.8778 41.9248 -1142.33 ENERGY: 1315700 6329.0126 12306.6020 4949.2536 242.5395 -113516.3170 1401.8522 1.4919 0.0000 35429.4549 -52856.1104 310.4108 -88285.5653 -52672.7915 309.9585 -12342.6979 54.0057 456260.1517 -10.2760 -9.9831 SMD 1315800 -18.8113 -7.61277 -5.81164 0 0 -136.759 PRESSURE: 1315800 -11606.1 127.619 278.846 127.619 -11434.2 132.063 266.947 123.188 -12591.2 GPRESSURE: 1315800 611.255 101.043 151.012 78.1051 729.499 183.451 54.4126 26.4388 -701.716 PRESSAVG: 1315800 615.679 160.381 182.902 160.381 490.957 -8.2068 167.204 -19.3604 -1098.93 GPRESSAVG: 1315800 622.034 178.683 175.509 150.282 492.448 -11.6127 169.709 -26.6105 -1106.77 ENERGY: 1315800 6313.5480 12282.0847 5000.7312 259.5986 -113365.2825 1397.6226 0.8448 0.0000 35284.4000 -52826.4524 309.1400 -88110.8524 -52640.9096 310.2776 -11877.1900 213.0124 456306.3649 2.5680 2.5711 SMD 1315900 -19.0251 -7.73949 -5.72893 0 0 -142.576 PRESSURE: 1315900 -11589.2 58.2251 -234.843 58.2251 -11618.6 66.7441 -250.507 64.6474 -13035.3 GPRESSURE: 1315900 688.783 0.546123 -253.19 143.526 302.855 161.877 -54.258 37.3073 -1296.38 PRESSAVG: 1315900 580.589 76.6405 77.866 76.6405 408.213 107.678 61.6669 100.888 -971.069 GPRESSAVG: 1315900 576.312 69.2674 94.997 92.5447 410.475 95.6277 59.6888 108.985 -970.738 ENERGY: 1315900 6363.2120 12196.5030 4940.9872 235.7715 -113287.6939 1237.1622 1.1809 0.0000 35450.1699 -52862.7070 310.5923 -88312.8770 -52676.5601 310.2268 -12081.0384 -101.5801 456385.1592 5.9109 5.3497 SMD 1316000 -19.501 -8.32275 -5.61898 0 0 -150.284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1316000 -12190.9 155.459 -43.0879 155.459 -11104.4 -37.9109 -57.1762 -35.6835 -12636.9 GPRESSURE: 1316000 697.116 200.081 130.807 191.422 913.895 51.8681 40.8074 -91.485 -538.477 PRESSAVG: 1316000 460.959 72.622 54.3431 72.622 607.795 28.0965 43.974 28.2913 -1093.66 GPRESSAVG: 1316000 466.723 81.7377 60.9938 57.59 600.356 36.2181 49.2755 23.4951 -1084.11 TIMING: 1316000 CPU: 30610.1, 0.023308/step Wall: 30610.1, 0.023308/step, 30.3262 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1316000 6422.5032 12154.7316 5011.9834 254.1473 -113503.5279 1512.7826 1.0087 0.0000 35299.2268 -52847.1442 309.2699 -88146.3710 -52668.6278 309.4999 -11977.4177 357.5115 455298.6648 -8.3030 -5.6765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1316000 WRITING COORDINATES TO DCD FILE AT STEP 1316000 WRITING COORDINATES TO RESTART FILE AT STEP 1316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1316000 FINISHED WRITING RESTART VELOCITIES SMD 1316100 -20.1143 -8.80274 -5.09556 0 0 -186.721 PRESSURE: 1316100 -12010.7 -478.168 25.8934 -478.168 -11657.9 -51.8273 17.6529 -54.3154 -13558.5 GPRESSURE: 1316100 350.787 -274.54 94.8762 -181.526 541.577 -28.6902 58.8416 -23.3522 -1424.87 PRESSAVG: 1316100 511.922 31.1872 44.5288 31.1872 562.139 45.6059 35.1752 45.4875 -997.936 GPRESSAVG: 1316100 511.011 31.3275 30.3944 35.9717 569.341 45.9435 35.0076 50.2183 -998.15 ENERGY: 1316100 6435.1216 12393.5082 5034.2215 265.1916 -113479.1128 1332.5987 1.4621 0.0000 35168.9787 -52848.0304 308.1287 -88017.0091 -52663.7331 310.0663 -12409.0329 -177.5036 455629.1720 25.3752 27.4009 SMD 1316200 -20.2311 -8.71164 -5.07882 0 0 -187.953 PRESSURE: 1316200 -11792 -113.513 -161.736 -113.513 -11420.4 301.916 -180.919 304.428 -12922.8 GPRESSURE: 1316200 698.778 6.10753 57.8692 16.9956 648.432 107.805 -61.7906 279.573 -843.362 PRESSAVG: 1316200 523.733 -54.7228 113.784 -54.7228 640.585 78.4944 100.505 77.6537 -1166.26 GPRESSAVG: 1316200 517.856 -62.5237 123.909 -59.192 639.076 72.401 100.891 77.2461 -1159.57 ENERGY: 1316200 6431.4664 12279.6056 5074.5297 240.7787 -113358.9553 1266.8597 1.4655 0.0000 35250.9538 -52813.2958 308.8469 -88064.2496 -52628.1447 309.5983 -12045.0575 167.9493 455260.8890 -0.6465 -0.8799 LDB: ============= START OF LOAD BALANCING ============== 30659.1 LDB: ============== END OF LOAD BALANCING =============== 30659.1 SMD 1316300 -19.8367 -8.24459 -4.8356 0 0 -204.922 PRESSURE: 1316300 -11882.1 95.0505 -102.018 95.0505 -11617.6 -154.704 -122.311 -161.377 -13008.5 GPRESSURE: 1316300 497.048 133.701 -51.5638 109.505 532.578 -256.023 -11.4266 -121.099 -856.603 PRESSAVG: 1316300 500.957 12.7118 91.0766 12.7118 527.504 147.09 70.5071 148.68 -973.946 GPRESSAVG: 1316300 501.212 17.6116 81.0325 17.2054 528.553 144.784 61.4605 150.862 -982.397 ENERGY: 1316300 6413.5459 12324.8583 4978.2023 242.1475 -113288.2328 1134.4704 1.7910 0.0000 35234.5598 -52958.6577 308.7033 -88193.2175 -52775.7945 309.3486 -12169.4026 57.6741 455403.7801 18.1720 15.7890 LDB: ============= START OF LOAD BALANCING ============== 30661.5 LDB: TIME 30661.5 LOAD: AVG 1.53524 MAX 1.58287 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25519 LDB: TIME 30661.5 LOAD: AVG 1.53524 MAX 1.58287 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25519 LDB: ============== END OF LOAD BALANCING =============== 30661.5 SMD 1316400 -19.4634 -7.73636 -4.81651 0 0 -206.317 PRESSURE: 1316400 -12162.3 263.785 167.252 263.785 -11706 196.895 158.152 191.348 -13104.1 GPRESSURE: 1316400 137.605 180.191 79.0435 187.62 392.362 124.661 233.512 192.568 -1197.31 PRESSAVG: 1316400 501.656 53.4249 -8.81617 53.4249 607.937 112.727 -20.5536 112.067 -1128.39 GPRESSAVG: 1316400 498.957 60.9001 -6.49238 48.3562 611.387 109.4 -2.64013 108.985 -1126.12 ENERGY: 1316400 6435.2100 12229.4567 4985.3374 238.4026 -113268.8738 1052.6202 0.8107 0.0000 35286.6046 -53040.4316 309.1593 -88327.0363 -52859.6098 309.6330 -12324.1396 -222.4469 455514.2636 -6.2650 -5.2598 SMD 1316500 -19.4061 -7.53595 -5.17234 0 0 -181.664 PRESSURE: 1316500 -11807 -1.3609 194.967 -1.3609 -11205.2 164.088 190.098 151.753 -12801.7 GPRESSURE: 1316500 807.225 177.894 87.3347 265.682 1402.74 -5.72197 93.1648 80.4635 -641.259 PRESSAVG: 1316500 428.636 79.2696 102.526 79.2696 604.752 146.298 98.4139 137.856 -1026.5 GPRESSAVG: 1316500 438.96 58.0531 101.607 83.4262 598.191 153.94 89.3899 123.364 -1025.39 ENERGY: 1316500 6442.4250 12314.7156 5007.1140 248.6700 -113722.9184 1393.7015 1.2554 0.0000 35320.1464 -52994.8905 309.4532 -88315.0369 -52808.7991 309.4053 -11937.9727 522.9019 454622.1500 2.2969 3.9206 SMD 1316600 -19.3009 -7.5299 -5.74474 0 0 -141.964 PRESSURE: 1316600 -11765.4 -231.633 96.9542 -231.633 -11618.3 383.794 87.6951 389.064 -13440.8 GPRESSURE: 1316600 899.353 121.121 97.6572 165.46 926.386 169.693 142.923 209.103 -984.194 PRESSAVG: 1316600 568.127 115.919 54.4181 115.919 668.853 49.1683 49.0816 42.0654 -1145.86 GPRESSAVG: 1316600 560.77 128.993 53.0926 118.922 669.608 53.1684 50.543 47.2994 -1144.9 ENERGY: 1316600 6400.5668 12231.0471 5024.1819 256.6175 -113543.5352 1276.8190 1.7176 0.0000 35360.7484 -52991.8369 309.8089 -88352.5853 -52805.3385 309.3796 -12274.8136 280.5150 455532.1510 30.3750 28.4936 SMD 1316700 -19.6914 -8.13136 -5.34402 0 0 -169.875 PRESSURE: 1316700 -11711.5 216.783 -36.3338 216.783 -11745.5 496.603 -49.4629 503.832 -12988 GPRESSURE: 1316700 540.28 328.12 63.1115 266.049 322.547 248.713 278.395 134.695 -1221.25 PRESSAVG: 1316700 496.74 57.6109 47.8537 57.6109 583.928 164.139 34.8271 170.056 -1091.2 GPRESSAVG: 1316700 494.884 56.6646 47.4492 44.3395 588.257 150.258 39.1234 187.479 -1096.96 ENERGY: 1316700 6366.8771 12254.5598 5022.8320 248.2692 -113417.5732 1197.9189 1.8870 0.0000 35265.4446 -53059.7845 308.9739 -88325.2291 -52869.6491 309.8385 -12148.3604 -119.4755 455939.3576 -3.5109 -4.6069 SMD 1316800 -19.7803 -8.66923 -5.35885 0 0 -168.914 PRESSURE: 1316800 -12164.3 -55.7941 41.3623 -55.7941 -11592.9 300.426 29.3734 317.355 -13838.1 GPRESSURE: 1316800 -5.82197 -4.61685 260.154 4.55246 475.872 226.641 223 26.9962 -1604.49 PRESSAVG: 1316800 500.772 19.6616 83.2006 19.6616 584.071 82.9227 74.1792 95.8047 -1110.21 GPRESSAVG: 1316800 503.614 13.4524 76.4102 34.1749 582.323 99.8348 77.4512 84.8148 -1106.05 ENERGY: 1316800 6428.6046 12189.1715 4973.7609 277.4417 -113387.3148 1101.8666 1.7108 0.0000 35335.6356 -53079.1231 309.5889 -88414.7587 -52894.8727 309.1057 -12531.7581 -378.1454 456673.4533 -8.4565 -6.7029 SMD 1316900 -19.7817 -8.41709 -5.5793 0 0 -153.667 PRESSURE: 1316900 -12111.4 92.8003 -12.8744 92.8003 -11980.7 -2.83626 -16.12 12.4919 -13169.6 GPRESSURE: 1316900 392.405 -40.6123 133.031 -151.873 244.177 -167.42 232.707 -32.106 -1148.74 PRESSAVG: 1316900 535.983 27.3477 14.684 27.3477 602.62 62.5868 9.09215 78.6677 -1133.3 GPRESSAVG: 1316900 538.677 20.2223 26.8419 30.6553 598.387 49.6144 -7.6214 78.0948 -1133 ENERGY: 1316900 6347.5306 12348.5079 5042.5879 258.0984 -113320.1658 1127.4997 0.6933 0.0000 35130.8606 -53064.3874 307.7948 -88195.2480 -52877.7520 309.3835 -12420.5331 -170.7198 456042.5613 1.7674 1.3556 SMD 1317000 -19.9945 -7.8697 -5.38856 0 0 -166.988 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1317000 -11558.4 218.919 -83.4782 218.919 -11275.1 180.46 -85.4718 200.814 -12988.1 GPRESSURE: 1317000 963.471 36.9804 -31.3179 176.131 984.119 31.0505 -31.0288 -90.8322 -880.197 PRESSAVG: 1317000 472.906 -6.82582 -111.788 -6.82582 551.666 71.0547 -115.285 88.8122 -1122.71 GPRESSAVG: 1317000 471.101 -2.1765 -115.946 -8.40686 554.291 75.1624 -101.107 91.2707 -1126.93 TIMING: 1317000 CPU: 30633.4, 0.0233774/step Wall: 30633.4, 0.0233774/step, 30.41 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1317000 6377.5483 12164.8760 5037.8310 244.1712 -113388.9151 1243.6043 1.2508 0.0000 35194.9166 -53124.7169 308.3560 -88319.6335 -52937.5379 308.0330 -11940.5237 355.7976 455940.5979 -32.7121 -33.8444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1317000 WRITING COORDINATES TO DCD FILE AT STEP 1317000 WRITING COORDINATES TO RESTART FILE AT STEP 1317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1317000 FINISHED WRITING RESTART VELOCITIES SMD 1317100 -19.3367 -8.32826 -5.01233 0 0 -193.198 PRESSURE: 1317100 -12121.2 174.079 -279.24 174.079 -11431.5 176.23 -273.339 191.735 -13112.7 GPRESSURE: 1317100 506.914 -56.217 -347.47 63.0531 617.085 37.5794 -180.589 -16.5981 -1134.38 PRESSAVG: 1317100 503.602 -28.6841 -49.9816 -28.6841 736.669 127.07 -45.415 144.553 -1209.84 GPRESSAVG: 1317100 507.059 -23.4249 -44.3823 -33.1104 741.743 132.996 -56.8212 145.834 -1212.54 ENERGY: 1317100 6355.7416 12209.1446 5012.9857 250.3761 -113574.8820 1183.9890 1.6301 0.0000 35477.9423 -53083.0726 310.8357 -88561.0149 -52893.6799 308.3326 -12221.7846 -3.4604 455653.5282 10.1425 12.0861 SMD 1317200 -19.1101 -8.04817 -5.47629 0 0 -161.032 PRESSURE: 1317200 -12151.7 -168.681 -36.4483 -168.681 -11571 146.11 -22.3481 156.733 -13443.4 GPRESSURE: 1317200 251.42 -239.739 209.334 -129.789 540.045 127.365 -119.821 79.8887 -1438.21 PRESSAVG: 1317200 474.022 12.8082 -54.6471 12.8082 708.096 -2.72525 -41.7628 8.56898 -1163.53 GPRESSAVG: 1317200 476.363 18.6783 -55.3916 10.3449 702.59 -18.7153 -28.3106 12.6068 -1161.13 ENERGY: 1317200 6426.1036 12201.2143 5079.3490 251.2705 -113185.1325 1095.8608 1.8338 0.0000 35008.5997 -53120.9008 306.7236 -88129.5005 -52935.4646 308.5128 -12388.6827 -215.5824 457570.5172 6.1947 5.9399 SMD 1317300 -19.3746 -7.4012 -5.65797 0 0 -148.479 PRESSURE: 1317300 -11801.1 -230.482 47.3165 -230.482 -11401.4 -278.397 62.2848 -274.781 -13342.2 GPRESSURE: 1317300 438.448 -107.05 -12.0263 -49.9975 774.884 -184.895 -24.6619 -164.094 -1299.67 PRESSAVG: 1317300 569.821 -17.334 -2.76335 -17.334 698.275 -28.8958 8.21077 -20.3447 -1192.41 GPRESSAVG: 1317300 565.56 -25.9809 -6.7313 -17.0725 694.688 -16.7449 -1.70477 -25.7795 -1187.95 ENERGY: 1317300 6352.7585 12324.2180 5028.0926 240.7752 -113437.9067 1260.2600 0.7793 0.0000 35019.1893 -53211.8336 306.8164 -88231.0229 -53025.8302 307.7220 -12181.5480 -28.7794 456968.4103 25.2299 24.0985 SMD 1317400 -19.4771 -7.74552 -5.57834 0 0 -154.08 PRESSURE: 1317400 -12078.4 -118.001 -0.518467 -118.001 -12025 269.355 20.5168 268.524 -14053.6 GPRESSURE: 1317400 319.742 -95.2216 75.3086 -232.757 224.394 212.917 -111.594 147.394 -2003.78 PRESSAVG: 1317400 538.361 -2.41547 17.0258 -2.41547 614.601 81.4405 36.1314 82.2711 -1214.43 GPRESSAVG: 1317400 535.041 3.05717 10.9534 2.89431 624.252 86.6668 45.7924 81.4681 -1218.43 ENERGY: 1317400 6409.8191 12286.9228 5030.0849 271.6376 -113413.0627 1059.3315 1.4553 0.0000 35269.2977 -53084.5138 309.0077 -88353.8114 -52898.2947 308.3703 -12718.9734 -486.5464 457133.3836 -20.4888 -19.7135 SMD 1317500 -19.8767 -8.04159 -5.46604 0 0 -161.953 PRESSURE: 1317500 -11345.2 544.59 158.684 544.59 -11538.9 158.488 167.236 160.754 -13524.3 GPRESSURE: 1317500 902.02 249.808 108.776 222.233 968.739 230.798 208.065 -44.5226 -1122.59 PRESSAVG: 1317500 577.872 25.3309 46.5754 25.3309 617.344 57.5407 64.0799 56.7369 -1157.83 GPRESSAVG: 1317500 580.324 22.5015 56.914 17.7157 613.419 45.5254 52.7107 66.9634 -1154.95 ENERGY: 1317500 6371.2075 12277.3421 5010.0191 252.8824 -113538.5056 1341.7112 1.2554 0.0000 35143.8649 -53140.2230 307.9087 -88284.0879 -52956.3263 309.3724 -12136.1088 249.3902 456152.3839 12.4617 12.9298 SMD 1317600 -20.1366 -7.94744 -5.53539 0 0 -157.204 PRESSURE: 1317600 -11630.4 -149.164 -134.229 -149.164 -11986.3 163.371 -137.614 161.15 -13557.1 GPRESSURE: 1317600 516.442 -141.703 -10.4218 -49.1857 175.202 130.019 -21.9997 141.637 -1310.08 PRESSAVG: 1317600 598.138 22.1488 -28.5389 22.1488 529.379 55.7342 -28.3039 54.8672 -1137.93 GPRESSAVG: 1317600 602.171 20.1481 -32.2208 31.5256 525.085 67.7662 -22.8689 38.754 -1140.78 ENERGY: 1317600 6335.5580 12159.9524 5045.5989 260.9601 -113315.5789 1215.9891 1.8036 0.0000 35151.5008 -53144.2159 307.9756 -88295.7168 -52957.4306 308.4808 -12391.2311 -206.1460 456137.6462 -3.4698 -4.5067 SMD 1317700 -20.1818 -8.00794 -6.09939 0 0 -118.088 PRESSURE: 1317700 -11495.1 92.7959 -48.1596 92.7959 -11413.4 -491.319 -53.9953 -492.611 -12871.5 GPRESSURE: 1317700 694.637 -4.17516 118.238 -75.7221 665.924 -75.9733 64.8585 -132.139 -941.502 PRESSAVG: 1317700 652.096 51.3211 90.6704 51.3211 495.801 -53.6261 87.4776 -55.6466 -1141.34 GPRESSAVG: 1317700 642.713 53.3297 92.0296 56.1678 494.264 -56.1418 87.6256 -52.7881 -1140.85 ENERGY: 1317700 6400.7919 12260.8123 5070.4102 254.2107 -113517.3244 1336.1956 3.4969 0.0000 35075.3476 -53116.0593 307.3084 -88191.4069 -52933.4939 308.1898 -11926.6871 139.6865 455907.0555 2.1847 -1.2925 SMD 1317800 -20.4421 -8.75751 -6.68689 0 0 -77.3375 PRESSURE: 1317800 -11566.8 222.536 133.662 222.536 -11775.4 -356.617 130.907 -363.301 -13329.9 GPRESSURE: 1317800 352.038 107.315 18.647 -49.4913 454.473 -222.413 25.0177 -115.003 -1404.82 PRESSAVG: 1317800 610.107 50.4918 24.2216 50.4918 606.497 -51.6103 21.6114 -55.2223 -1093.42 GPRESSAVG: 1317800 618.26 49.9916 20.1335 41.8938 613.85 -51.6132 20.6195 -50.2529 -1090.88 ENERGY: 1317800 6422.0522 12115.1695 5002.8139 255.0224 -113163.6215 1129.5762 3.2906 0.0000 35128.6429 -53107.0538 307.7753 -88235.6967 -52923.9035 308.9649 -12224.0463 -199.4357 456181.7777 41.0626 47.0755 SMD 1317900 -20.0343 -8.34181 -6.75911 0 0 -72.3895 PRESSURE: 1317900 -11124.3 39.4824 186.575 39.4824 -11501.6 -184.201 181.179 -195.371 -13222.8 GPRESSURE: 1317900 717.057 153.147 -35.477 67.7108 443.831 -15.9695 88.006 -190.755 -1424.41 PRESSAVG: 1317900 613.58 13.3845 37.7462 13.3845 548.506 49.976 33.4007 41.5306 -1171.68 GPRESSAVG: 1317900 606.725 10.8213 34.0208 15.1302 548.966 36.1515 39.5254 37.8132 -1171.27 ENERGY: 1317900 6249.9205 12201.7038 5022.1418 222.2523 -112993.4665 999.6539 1.9723 0.0000 35157.7112 -53138.1106 308.0300 -88295.8218 -52952.6825 308.0938 -11949.5958 -87.8417 456502.5570 -3.1993 -5.1916 SMD 1318000 -20.1605 -8.39825 -6.93143 0 0 -60.4863 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1318000 -11752.4 -82.8054 33.0663 -82.8054 -11869.8 -341.6 34.6825 -343.088 -12914.2 GPRESSURE: 1318000 582.907 -72.5545 -53.9846 -1.11452 604.255 -183.932 123.603 -49.5219 -893.44 PRESSAVG: 1318000 621.472 -5.71905 -23.913 -5.71905 567.772 -71.2328 -26.309 -78.6578 -1124.97 GPRESSAVG: 1318000 627.804 -1.28794 -21.317 1.47092 566.672 -68.8052 -36.5563 -63.9322 -1120.37 TIMING: 1318000 CPU: 30656.8, 0.0234011/step Wall: 30656.8, 0.0234011/step, 30.4345 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1318000 6369.5765 12145.2516 5050.3797 245.3783 -113371.8369 1245.6809 0.3930 0.0000 35196.1314 -53119.0454 308.3666 -88315.1768 -52936.0190 308.2916 -12178.7770 97.9071 456300.2842 21.4262 24.7024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1318000 WRITING COORDINATES TO DCD FILE AT STEP 1318000 WRITING COORDINATES TO RESTART FILE AT STEP 1318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1318000 FINISHED WRITING RESTART VELOCITIES SMD 1318100 -20.8646 -8.78889 -7.12236 0 0 -47.2905 PRESSURE: 1318100 -11752.3 -95.0321 -36.7315 -95.0321 -12069.5 -187.807 -35.5928 -187.089 -13267.1 GPRESSURE: 1318100 448.049 71.5377 113.797 -25.3715 375.917 -99.0392 53.0348 -51.941 -1172.62 PRESSAVG: 1318100 572.866 44.3145 25.5425 44.3145 533.076 -59.0674 26.3915 -58.165 -1194.3 GPRESSAVG: 1318100 577.215 43.9894 29.9838 31.5892 530.342 -58.0166 34.7801 -71.275 -1199.48 ENERGY: 1318100 6389.4087 12038.2601 5109.6693 258.3369 -113207.1580 1024.1014 0.4400 0.0000 35271.1781 -53115.7635 309.0241 -88386.9416 -52931.1774 308.1808 -12362.9759 -116.2190 456419.3974 -29.4536 -30.6401 SMD 1318200 -21.3932 -9.23746 -7.47517 0 0 -22.8469 PRESSURE: 1318200 -11616 -246.761 -149.481 -246.761 -11656.7 -45.4931 -148.773 -44.008 -12878.6 GPRESSURE: 1318200 607.807 -130.029 128.03 -63.5442 786.766 -26.7615 44.9179 87.2863 -556.157 PRESSAVG: 1318200 496.026 3.82475 95.4281 3.82475 543.708 -62.7302 93.5254 -58.9523 -1035.63 GPRESSAVG: 1318200 492.495 6.48894 87.0759 1.53153 548.391 -51.8576 87.8155 -63.4676 -1032.91 ENERGY: 1318200 6281.3183 12167.9477 5023.1257 262.6147 -113397.9538 1235.3016 0.1700 0.0000 35374.1598 -53053.3160 309.9264 -88427.4758 -52865.5542 308.8046 -12050.4320 279.4718 456448.8935 1.3673 2.6593 SMD 1318300 -21.0022 -9.40911 -7.58586 0 0 -15.2253 PRESSURE: 1318300 -12347.1 -157.929 423.274 -157.929 -11452.3 234.548 433.809 233.116 -13581.9 GPRESSURE: 1318300 229.889 -103.192 268.829 -173.264 665.56 121.126 201.116 346.304 -1411.86 PRESSAVG: 1318300 446.753 65.7259 190.641 65.7259 594.256 -60.391 195.678 -60.9836 -1058.08 GPRESSAVG: 1318300 441.672 69.9519 197.217 65.2911 585.891 -61.8166 194.131 -52.9668 -1057.36 ENERGY: 1318300 6438.4946 12299.9188 5045.2756 257.7027 -113179.6421 1145.2946 0.2300 0.0000 34913.0153 -53079.7105 305.8861 -87992.7258 -52896.4171 308.8520 -12460.4207 -172.1381 456600.5042 -5.6914 -9.9323 SMD 1318400 -20.07 -9.00868 -7.33021 0 0 -33.0572 PRESSURE: 1318400 -12049.3 206.167 536.007 206.167 -11832 125.784 544.651 137.59 -13260.6 GPRESSURE: 1318400 335.776 -31.9835 456.324 213.306 438.164 133.309 373.289 118.073 -1052.31 PRESSAVG: 1318400 596.858 67.1001 38.3273 67.1001 608.844 51.0031 48.7558 54.9038 -1173.39 GPRESSAVG: 1318400 595.628 64.8722 33.7921 62.8481 605.476 52.5446 54.3503 50.7573 -1177.49 ENERGY: 1318400 6396.2020 12230.7685 5035.4519 264.6975 -113356.7433 1179.7151 0.8359 0.0000 35124.8723 -53124.2000 307.7423 -88249.0723 -52939.4821 308.3622 -12380.6369 -92.7887 455900.1365 10.7715 7.8719 SMD 1318500 -19.7756 -8.23463 -7.41325 0 0 -27.3573 PRESSURE: 1318500 -11498.5 440.689 403.767 440.689 -11417.5 81.4847 411.374 104.142 -13131.4 GPRESSURE: 1318500 631.191 208.134 379.069 239.336 604.454 36.0556 360.308 174.463 -913.126 PRESSAVG: 1318500 549.472 63.926 72.3886 63.926 701.09 18.1367 78.7965 35.4329 -1275.11 GPRESSAVG: 1318500 559.454 58.664 71.8058 70.341 708.053 10.4542 74.6204 32.3824 -1283.01 ENERGY: 1318500 6358.4791 12279.3831 5035.7794 253.3314 -113605.6824 1339.9582 1.9567 0.0000 35122.5323 -53214.2622 307.7218 -88336.7946 -53030.7970 308.3826 -12015.7835 107.5062 455054.0157 -8.1819 -5.1673 SMD 1318600 -19.9006 -8.64859 -6.89979 0 0 -63.1014 PRESSURE: 1318600 -11240.3 8.80496 39.8663 8.80496 -11348.5 349.815 53.5244 365.024 -13524.9 GPRESSURE: 1318600 786.216 -23.67 249.937 10.0176 691.419 419.519 26.2712 323.54 -1159.35 PRESSAVG: 1318600 675.138 118.999 72.6112 118.999 619.162 149.741 84.4258 168.602 -1230.48 GPRESSAVG: 1318600 670.728 122.167 84.7107 118.293 614.732 160.85 83.1412 172.004 -1226.96 ENERGY: 1318600 6359.2298 12264.2157 4977.6327 245.4349 -113553.5378 1315.8929 1.3436 0.0000 35174.8386 -53214.9496 308.1801 -88389.7882 -53030.8899 308.0273 -12037.9109 106.0941 456309.3181 21.2734 19.4983 SMD 1318700 -20.2132 -8.35598 -6.47211 0 0 -92.886 PRESSURE: 1318700 -11339.2 242.777 186.018 242.777 -11582.5 -18.5288 202.032 -1.5545 -13939.8 GPRESSURE: 1318700 774.383 237.816 193.332 205.521 323.621 6.78336 220.062 -79.0565 -1387.94 PRESSAVG: 1318700 709.231 122.785 83.3947 122.785 566.415 48.171 97.6633 65.3775 -1316.13 GPRESSAVG: 1318700 699.247 116.946 79.7292 120.816 569.067 41.8008 106.403 70.2344 -1306.64 ENERGY: 1318700 6380.2582 12179.6352 5002.7488 252.4855 -113626.9119 1296.1362 1.0218 0.0000 35292.4335 -53222.1926 309.2104 -88514.6261 -53038.7243 308.6087 -12287.1477 -96.6453 456212.5294 -13.4932 -12.7765 SMD 1318800 -20.9603 -8.46374 -6.21685 0 0 -110.69 PRESSURE: 1318800 -11055.5 448.839 103.074 448.839 -11550.2 -76.9444 106.954 -62.6393 -13721.5 GPRESSURE: 1318800 937.009 238.825 130.903 320.59 548.909 -175.684 146.514 -309.994 -1532.74 PRESSAVG: 1318800 767.378 146.749 3.19347 146.749 527.883 8.04801 12.7272 23.899 -1258.11 GPRESSAVG: 1318800 772.73 155.276 1.85643 150.42 532.707 13.2505 9.22385 18.6866 -1265.86 ENERGY: 1318800 6481.6404 12244.0282 4967.3837 243.3639 -113442.8312 1302.1065 0.9153 0.0000 35013.0952 -53190.2979 306.7630 -88203.3932 -53007.6770 308.9153 -12109.0671 -15.6069 456648.9381 12.3847 13.1933 SMD 1318900 -20.8405 -8.6439 -6.21257 0 0 -111.057 PRESSURE: 1318900 -11494.1 151.673 -12.7398 151.673 -11133.2 -104.866 -2.61993 -101.031 -13683.1 GPRESSURE: 1318900 599.013 122.439 -56.2549 7.46585 836.998 -112.576 155.998 -99.7377 -1559.45 PRESSAVG: 1318900 756.217 90.4609 110.68 90.4609 492.563 -90.4163 113.673 -79.7044 -1335.73 GPRESSAVG: 1318900 757.028 80.5348 109.768 93.6847 494.567 -98.8306 112.89 -81.7879 -1338.11 ENERGY: 1318900 6339.1741 12100.4100 5012.7130 248.8215 -113083.1213 952.9476 0.5712 0.0000 35276.1488 -53152.3352 309.0677 -88428.4839 -52967.1374 308.3101 -12103.4782 -41.1463 456732.1113 -28.9816 -28.8379 SMD 1319000 -19.9018 -7.91696 -5.87075 0 0 -134.876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1319000 -11541.8 268.993 -32.9206 268.993 -11928.4 -410.268 -13.5334 -406.392 -13697.9 GPRESSURE: 1319000 622.777 180.803 -15.7544 56.5788 482.985 -187.195 40.4519 -101.849 -1593.6 PRESSAVG: 1319000 656.433 84.8663 64.9792 84.8663 619.051 -92.0712 79.5475 -91.6468 -1288.11 GPRESSAVG: 1319000 659.226 94.928 61.7434 78.9828 617.507 -91.2864 75.0745 -85.4656 -1278.73 TIMING: 1319000 CPU: 30680.2, 0.0233759/step Wall: 30680.2, 0.0233759/step, 30.3951 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1319000 6448.2477 12191.5362 5030.5913 258.3856 -113451.9927 1202.2469 0.7450 0.0000 35264.7470 -53055.4930 308.9678 -88320.2400 -52861.6866 309.2025 -12389.3429 -162.6128 455703.8405 -4.2102 -0.6662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1319000 WRITING COORDINATES TO DCD FILE AT STEP 1319000 WRITING COORDINATES TO RESTART FILE AT STEP 1319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1319000 FINISHED WRITING RESTART VELOCITIES SMD 1319100 -19.0942 -7.4857 -5.53192 0 0 -158.487 PRESSURE: 1319100 -11649 355.127 -11.4088 355.127 -11771.2 -426.298 4.77647 -426.856 -13906.9 GPRESSURE: 1319100 745.783 162.639 -24.8117 320.238 529.61 -207.75 5.28065 -383.968 -1472.18 PRESSAVG: 1319100 787.662 102.515 54.6219 102.515 583.162 -102.39 72.7605 -98.9291 -1324.03 GPRESSAVG: 1319100 782.907 98.9133 61.3698 112.233 587.252 -93.3013 67.5853 -101.368 -1320.34 ENERGY: 1319100 6404.8057 12193.7769 5067.9597 225.3398 -113112.3380 1041.5830 0.8489 0.0000 35130.6721 -53047.3517 307.7931 -88178.0239 -52859.2470 308.7884 -12442.3411 -65.5972 456087.3214 15.5987 16.6063 SMD 1319200 -18.8829 -7.32882 -5.48676 0 0 -161.694 PRESSURE: 1319200 -11309.9 -70.0226 -17.9652 -70.0226 -11400.8 -281.977 1.22294 -278.709 -12716.8 GPRESSURE: 1319200 988.716 -42.9228 -88.1148 -58.66 873.064 -94.3258 89.8689 -95.6619 -678.316 PRESSAVG: 1319200 701.516 65.185 -43.7666 65.185 469.167 -128.783 -26.1284 -130.528 -1149.05 GPRESSAVG: 1319200 704.146 66.3824 -48.0598 56.8838 457.876 -142.29 -13.3351 -129.222 -1151.48 ENERGY: 1319200 6362.7422 12305.2235 5054.8710 258.1871 -113317.8346 1123.2029 1.7203 0.0000 35110.7622 -53101.1254 307.6187 -88211.8876 -52917.6301 308.7487 -11809.1622 394.4880 455998.2932 7.2125 3.5126 SMD 1319300 -19.0419 -7.58635 -5.85592 0 0 -136.115 PRESSURE: 1319300 -11651.4 -6.25026 -89.6947 -6.25026 -11757.7 -239.459 -76.0593 -234.845 -12991 GPRESSURE: 1319300 723.14 36.2824 -64.9268 82.1631 585.979 -163.45 96.9092 -38.2457 -802.315 PRESSAVG: 1319300 692.021 41.6198 -18.017 41.6198 391.403 -64.2593 -1.64487 -62.2944 -1132.27 GPRESSAVG: 1319300 691.511 36.0341 -7.20354 41.7993 399.999 -59.3591 -13.8358 -55.3966 -1130.68 ENERGY: 1319300 6343.1459 12253.8852 5019.1454 226.1799 -113325.5942 1219.6587 1.0358 0.0000 35207.4785 -53055.0647 308.4660 -88262.5432 -52868.9088 308.9549 -12133.3657 168.9345 455962.0672 -16.2822 -13.0575 SMD 1319400 -19.6238 -7.75988 -5.82716 0 0 -138.182 PRESSURE: 1319400 -12086.6 -120.59 -64.4195 -120.59 -12136.5 -274.819 -48.2258 -269.735 -13591.5 GPRESSURE: 1319400 262.922 -117.39 147.689 176.072 366.516 -94.6078 141.92 -314.166 -1377.2 PRESSAVG: 1319400 778.144 29.0533 -58.3025 29.0533 499.55 -131.587 -38.7663 -126.183 -1215.72 GPRESSAVG: 1319400 774.753 22.122 -67.4294 40.8663 502.242 -132.384 -27.8342 -130.837 -1222.31 ENERGY: 1319400 6324.6497 12290.5575 5050.1210 259.3476 -113299.8080 1085.4275 0.6766 0.0000 35203.9605 -53085.0676 308.4352 -88289.0281 -52901.9742 308.6423 -12604.8687 -249.2536 456613.1372 20.6588 18.2270 SMD 1319500 -20.014 -8.10558 -5.916 0 0 -132.079 PRESSURE: 1319500 -11272 -350.324 62.4517 -350.324 -11478.6 29.3112 73.763 32.8474 -13672.2 GPRESSURE: 1319500 950.899 -330.591 141.435 -355.291 994.294 81.1788 207.582 -23.8059 -1060.65 PRESSAVG: 1319500 547.3 82.851 -33.208 82.851 543.161 35.6438 -19.3515 40.6109 -1135 GPRESSAVG: 1319500 546.948 106.126 -34.6619 66.7347 541.474 27.7651 -13.9559 49.093 -1136.35 ENERGY: 1319500 6278.0029 12191.9833 5105.6998 246.2968 -113662.1722 1365.5960 0.6860 0.0000 35262.7013 -53211.2062 308.9499 -88473.9075 -53026.9225 308.3827 -12140.9348 294.8473 455500.8355 -14.8461 -15.9758 SMD 1319600 -20.2012 -8.68209 -5.93986 0 0 -130.491 PRESSURE: 1319600 -11364 207.914 -114.412 207.914 -11438.1 -103.685 -94.5744 -101.007 -13458 GPRESSURE: 1319600 776.037 109.868 -163.782 205.995 868.942 -120.117 -40.7121 104.704 -1268.79 PRESSAVG: 1319600 599.717 216.037 -45.5457 216.037 551.521 -18.7213 -27.6694 -18.9787 -1133.97 GPRESSAVG: 1319600 594.463 203.272 -45.4562 215.478 549.975 -2.15882 -39.4059 -34.6576 -1129.35 ENERGY: 1319600 6298.2606 12194.9087 5100.8345 226.5474 -113243.7919 1162.6526 1.1226 0.0000 35032.5463 -53226.9192 306.9334 -88259.4654 -53041.0936 308.3092 -12086.7103 125.3950 456663.1219 5.7568 5.0288 SMD 1319700 -20.6425 -8.39754 -6.15407 0 0 -115.678 PRESSURE: 1319700 -11518.1 109.748 394.85 109.748 -11641.8 -264.107 408.279 -267.292 -13692.2 GPRESSURE: 1319700 588.33 184.009 27.2048 24.6873 576.547 -289.382 282.209 -344.377 -1614.02 PRESSAVG: 1319700 567.978 111.432 -21.8895 111.432 507.64 -18.2053 -3.19818 -17.1498 -1051.14 GPRESSAVG: 1319700 573.306 121.141 -26.3072 106.118 502.795 -29.883 5.53928 -8.61777 -1048.69 ENERGY: 1319700 6290.2125 12292.9444 5109.8383 240.0833 -113580.8172 1235.4809 0.4036 0.0000 35246.4132 -53165.4410 308.8072 -88411.8542 -52978.1717 308.5443 -12284.0598 -149.7149 456810.5186 8.1583 9.1385 SMD 1319800 -20.1675 -8.33571 -5.96754 0 0 -128.707 PRESSURE: 1319800 -11517.4 58.6092 245.758 58.6092 -11658 -350.264 257.469 -347.201 -13049 GPRESSURE: 1319800 373.808 33.3958 97.6284 126.075 624.064 -338.022 110.742 -325.109 -1211.9 PRESSAVG: 1319800 597.369 153.469 79.5004 153.469 639.459 -137.677 89.104 -136.894 -1239.91 GPRESSAVG: 1319800 603.298 147.612 90.6987 162.304 638.446 -133.087 90.8093 -141.217 -1247.23 ENERGY: 1319800 6286.0565 12270.4067 5075.9484 252.8478 -113576.2519 1137.4922 0.4148 0.0000 35409.7029 -53143.3825 310.2378 -88553.0854 -52957.0100 309.4863 -12074.7637 -71.3444 456172.4648 -1.0279 -1.8276 SMD 1319900 -20.2689 -8.41829 -6.12291 0 0 -117.982 PRESSURE: 1319900 -11406.7 -98.6794 204.164 -98.6794 -12041.8 -487.381 213.998 -492.565 -13113.6 GPRESSURE: 1319900 661.033 -122.029 87.9038 -13.4204 417.396 -407.103 -51.084 -316.641 -1097.67 PRESSAVG: 1319900 442.461 81.8959 104.406 81.8959 666.426 -153.974 116.86 -155.967 -1113.55 GPRESSAVG: 1319900 441.599 87.2021 102.46 81.8432 670.827 -156.958 108.798 -154.98 -1117.49 ENERGY: 1319900 6293.1895 12201.8353 5088.8246 249.0095 -113380.1087 1036.1110 0.4330 0.0000 35329.8398 -53180.8660 309.5381 -88510.7058 -52993.3979 309.3277 -12187.3875 -6.4149 455637.8177 -1.5530 -1.6879 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1320000 -20.0498 -8.05332 -5.77036 0 0 -142.546 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1320000 -12061.4 96.2716 270.967 96.2716 -10890.6 -423.686 279.576 -433.449 -12088.9 GPRESSURE: 1320000 766.734 -24.0765 169.112 177.564 1439.82 -257.626 252.464 -243.429 -133.624 PRESSAVG: 1320000 450.341 46.6777 121.98 46.6777 534.223 -169.59 129.945 -176.485 -971.091 GPRESSAVG: 1320000 453.566 41.6097 118.627 46.0318 535.98 -164.306 138.917 -180.545 -966.865 TIMING: 1320000 CPU: 30703.5, 0.0233121/step Wall: 30703.5, 0.0233121/step, 30.3058 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320000 6349.8747 12237.7255 5014.1713 215.8611 -113518.2342 1336.7478 0.5289 0.0000 35283.0319 -53080.2929 309.1280 -88363.3249 -52891.1645 309.4303 -11680.2867 690.9759 454781.5815 4.4910 7.5603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1320000 WRITING COORDINATES TO DCD FILE AT STEP 1320000 WRITING COORDINATES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART VELOCITIES SMD 1320100 -20.2602 -7.59617 -5.60521 0 0 -154.09 PRESSURE: 1320100 -11985.8 69.9195 276.761 69.9195 -11737.5 227.89 291.421 223.078 -13103.2 GPRESSURE: 1320100 550.177 95.0277 345.737 74.9962 496.922 8.5514 344.027 89.0904 -1058.04 PRESSAVG: 1320100 424.218 25.0336 -17.8791 25.0336 691.998 -7.08467 -7.73655 -14.4682 -1120.75 GPRESSAVG: 1320100 430.911 27.6513 -22.1346 18.4832 674.163 -16.8164 -8.91579 -17.6848 -1117.5 ENERGY: 1320100 6391.3650 12258.4777 5064.7388 239.5087 -113068.9089 1050.9936 0.8884 0.0000 34879.0375 -53183.8993 305.5884 -88062.9367 -53002.7787 308.9369 -12275.5145 -3.6458 456050.7726 -1.5111 -4.1429 SMD 1320200 -20.6553 -8.0342 -5.82176 0 0 -139.114 PRESSURE: 1320200 -11588 -83.985 -160.002 -83.985 -11175.8 -56.8627 -151.035 -62.4896 -12772.6 GPRESSURE: 1320200 669.921 -35.1092 -66.0058 -88.202 864.726 -201.473 -36.8693 -68.3168 -838.5 PRESSAVG: 1320200 581.545 111.211 50.0119 111.211 525.657 -66.193 63.7571 -70.7158 -1219.52 GPRESSAVG: 1320200 571.092 113.963 50.3662 111.914 537.568 -64.5224 68.1741 -65.5722 -1225.84 ENERGY: 1320200 6356.8977 12389.7398 5097.4290 224.9589 -113554.2645 1277.3385 0.9816 0.0000 34986.0183 -53220.9007 306.5257 -88206.9190 -53039.4464 307.7456 -11845.4615 232.0490 454956.4257 -37.4408 -39.0607 LDB: ============= START OF LOAD BALANCING ============== 30752.6 LDB: ============== END OF LOAD BALANCING =============== 30752.6 SMD 1320300 -20.1755 -7.87612 -6.21952 0 0 -111.547 PRESSURE: 1320300 -11828.9 -231.448 135.869 -231.448 -12232 -255.147 157.663 -256.601 -12892.5 GPRESSURE: 1320300 222.05 -205.974 207.862 -21.9263 -37.288 -221.502 370.593 -230.74 -1142.61 PRESSAVG: 1320300 653.096 25.5443 32.9209 25.5443 635.891 -24.1099 47.2805 -27.2874 -1175.09 GPRESSAVG: 1320300 644.931 20.6855 42.8563 39.3069 638.075 -16.3802 41.0431 -33.5473 -1169.87 ENERGY: 1320300 6393.2683 12282.2472 5040.4971 256.9482 -113191.2814 1070.8040 1.5596 0.0000 34988.5248 -53157.4322 306.5477 -88145.9570 -52982.8484 308.0123 -12317.8193 -319.2823 455865.3753 37.9644 37.7125 LDB: ============= START OF LOAD BALANCING ============== 30755 LDB: TIME 30755 LOAD: AVG 1.53624 MAX 1.59413 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25451 LDB: TIME 30755 LOAD: AVG 1.53624 MAX 1.59413 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25451 LDB: ============== END OF LOAD BALANCING =============== 30755 SMD 1320400 -19.6935 -8.01792 -6.52452 0 0 -90.4255 PRESSURE: 1320400 -11528.4 114.304 -2.41727 114.304 -11310.9 116.581 6.07876 120.475 -12914.9 GPRESSURE: 1320400 787.89 -124.767 -105.832 -21.6214 695.171 353.545 -57.671 270.112 -1148.11 PRESSAVG: 1320400 716.848 25.4134 -8.6247 25.4134 479.539 -101.831 6.18253 -100.617 -1168.14 GPRESSAVG: 1320400 718.33 22.4926 -18.6633 2.63997 482.543 -100.547 7.25874 -96.4705 -1161.98 ENERGY: 1320400 6318.4608 12163.9361 5099.2020 255.4394 -113486.5178 1329.7200 0.8091 0.0000 35147.7259 -53171.2246 307.9425 -88318.9505 -52990.5657 308.3018 -11918.0684 111.6501 455671.1100 9.4151 12.9644 SMD 1320500 -19.6973 -8.26812 -6.52568 0 0 -90.4147 PRESSURE: 1320500 -10939.8 -36.1777 168.365 -36.1777 -10930.6 172.811 178.288 180.202 -12588 GPRESSURE: 1320500 1061.43 -137.736 70.5102 -106.514 1020.35 231.648 95.5093 364.518 -901.443 PRESSAVG: 1320500 640.797 6.58958 109.015 6.58958 603.034 -65.7553 120.478 -62.592 -1275.04 GPRESSAVG: 1320500 644.371 3.98491 105.109 19.6178 602.933 -71.6477 112.397 -61.4076 -1280.82 ENERGY: 1320500 6357.0236 12139.0614 5098.0412 238.0780 -113332.5440 1305.2646 1.3768 0.0000 35040.1105 -53153.5878 306.9997 -88193.6983 -52974.3782 308.4340 -11486.1467 393.4459 455630.1767 -10.4012 -11.1724 SMD 1320600 -19.6629 -8.22982 -6.74113 0 0 -75.5144 PRESSURE: 1320600 -11283.7 289.528 -28.2088 289.528 -12277 -177.893 -22.0451 -172.224 -13797.5 GPRESSURE: 1320600 392.032 167.986 -165.616 18.2546 179.961 -53.6661 -145.05 -75.9153 -1739.03 PRESSAVG: 1320600 693.526 51.5921 60.7184 51.5921 475.668 -59.5655 69.7156 -50.7375 -1189.43 GPRESSAVG: 1320600 687.545 64.3267 66.574 53.3426 481.214 -49.0078 69.8189 -47.8595 -1185.94 ENERGY: 1320600 6376.1231 12169.8703 5044.5089 248.9822 -113102.7724 933.7331 0.8228 0.0000 35200.9217 -53127.8105 308.4086 -88328.7321 -52946.7913 308.5837 -12452.7072 -389.0117 456100.3482 -6.7442 -5.7264 SMD 1320700 -19.8103 -8.63003 -6.61655 0 0 -84.2398 PRESSURE: 1320700 -11259.4 189.966 127.786 189.966 -12035.5 80.2721 138.684 76.5657 -13508.2 GPRESSURE: 1320700 609.266 -35.4323 -10.2478 24.3073 477.745 99.66 -54.3519 36.909 -1449.28 PRESSAVG: 1320700 693.938 -28.4928 83.9414 -28.4928 490.376 13.8123 89.2287 16.4927 -1073.28 GPRESSAVG: 1320700 701.479 -37.8005 85.0884 -31.1089 491.117 1.73608 99.9334 11.5468 -1085.43 ENERGY: 1320700 6322.3274 12351.1686 5052.4468 239.7237 -113362.2958 1221.4447 0.1882 0.0000 35009.1594 -53165.8369 306.7285 -88174.9964 -52989.6164 309.1686 -12267.7039 -120.7562 456504.3803 37.0107 35.7214 SMD 1320800 -20.4142 -8.19998 -6.57295 0 0 -87.3386 PRESSURE: 1320800 -11395.7 17.7053 199.176 17.7053 -11503.9 260.546 212.565 248.928 -13498.6 GPRESSURE: 1320800 863.645 -15.2587 64.8715 -116.385 950.328 10.132 196.333 -46.6027 -1278.1 PRESSAVG: 1320800 656.897 77.3467 62.9686 77.3467 506.857 26.6595 73.3915 18.3851 -1224.45 GPRESSAVG: 1320800 657.454 76.9425 63.8976 78.8621 504.096 18.0728 62.8889 17.274 -1223.62 ENERGY: 1320800 6335.1986 12113.9930 5104.3191 243.2175 -113266.2300 1359.8374 0.4617 0.0000 35023.3905 -53085.8121 306.8532 -88109.2027 -52905.9150 308.0884 -12132.7235 178.6242 456547.3111 -20.2328 -20.6905 SMD 1320900 -20.3894 -8.56988 -7.0157 0 0 -56.6465 PRESSURE: 1320900 -11567.2 282.934 -111.927 282.934 -11864.2 -14.1052 -99.283 -19.2069 -13351.4 GPRESSURE: 1320900 661.104 188.767 -105.44 223.429 571.67 45.5673 -152.148 -135.052 -1188.59 PRESSAVG: 1320900 587.825 -7.1124 78.4811 -7.1124 634.321 47.7524 91.8014 35.9042 -1304.66 GPRESSAVG: 1320900 591.172 1.60924 82.7645 -9.82633 629.882 56.724 96.1808 33.8544 -1298.52 ENERGY: 1320900 6360.0272 12231.5897 5028.2303 236.3767 -113446.8160 1177.5467 0.3415 0.0000 35243.6360 -53169.0678 308.7828 -88412.7039 -52989.8903 308.8146 -12260.9244 14.7283 457778.8586 -27.5061 -25.8224 SMD 1321000 -20.8154 -8.8546 -7.4364 0 0 -27.4858 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1321000 -11726.7 83.2941 26.1237 83.2941 -12183.5 494.089 32.767 486.864 -13763.8 GPRESSURE: 1321000 240.156 159.468 48.2549 210.714 14.8155 188.792 213.669 256.058 -1740.82 PRESSAVG: 1321000 696.189 22.1901 -49.9567 22.1901 609.32 93.7166 -39.5805 88.5595 -1195.17 GPRESSAVG: 1321000 696.222 12.4536 -57.3938 23.9985 604.258 100.17 -35.4589 86.8372 -1200.3 TIMING: 1321000 CPU: 30726.9, 0.0233898/step Wall: 30726.9, 0.0233898/step, 30.4003 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1321000 6310.6222 12246.1185 5055.8591 251.2640 -113318.4189 1217.1962 0.6883 0.0000 35067.9263 -53168.7444 307.2434 -88236.6707 -52976.9866 308.4767 -12557.9898 -495.2828 456793.9305 36.7812 33.3942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1321000 WRITING COORDINATES TO DCD FILE AT STEP 1321000 WRITING COORDINATES TO RESTART FILE AT STEP 1321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1321000 FINISHED WRITING RESTART VELOCITIES SMD 1321100 -20.7689 -9.42094 -7.44322 0 0 -27.0816 PRESSURE: 1321100 -11342.2 -256.128 -5.13481 -256.128 -11795.6 442.568 -3.26364 430.839 -13632.8 GPRESSURE: 1321100 574.273 -93.4015 -68.9654 31.7615 507.649 106.189 181.457 349.674 -1422.95 PRESSAVG: 1321100 629.994 11.3279 -31.0187 11.3279 549.26 50.5916 -30.2142 38.6743 -1211.8 GPRESSAVG: 1321100 630.665 17.7735 -27.0831 17.1872 551.345 43.1222 -29.0752 50.0056 -1206.46 ENERGY: 1321100 6361.9260 12064.2269 5064.0796 255.4377 -113138.9554 1188.4386 0.8358 0.0000 35061.3562 -53142.6544 307.1858 -88204.0107 -52960.8546 307.6925 -12256.8686 -113.6750 457442.3424 -10.8494 -8.1499 SMD 1321200 -20.2296 -9.17067 -7.84847 0 -0 1.00561 PRESSURE: 1321200 -11326 68.0482 189.546 68.0482 -11363.2 286.994 183.437 282.486 -13128.4 GPRESSURE: 1321200 771.131 26.2444 151.051 308.158 863.597 240.221 119.862 91.9551 -941.847 PRESSAVG: 1321200 609.847 79.1036 60.7291 79.1036 638.508 192.591 58.9029 182.778 -1278.95 GPRESSAVG: 1321200 603.42 71.1733 63.8725 84.4611 636.13 198.928 58.8855 169.782 -1280.71 ENERGY: 1321200 6319.7449 12220.2296 5061.6411 232.9827 -113342.5392 1239.0530 0.5959 0.0000 35218.0621 -53050.2299 308.5588 -88268.2920 -52872.7171 308.1443 -11939.2237 230.9599 456985.1736 -10.1978 -13.7186 SMD 1321300 -19.7512 -8.88889 -7.99357 0 -0 11.0176 PRESSURE: 1321300 -11068.6 -100.675 -82.7168 -100.675 -11668.3 311.457 -86.0049 316.227 -13218.2 GPRESSURE: 1321300 944.985 -81.0041 -15.9082 79.4525 523.359 215.276 24.4763 236.578 -964.607 PRESSAVG: 1321300 595.882 27.8273 -28.5447 27.8273 593.735 117.737 -34.4099 121.132 -1228.08 GPRESSAVG: 1321300 591.879 34.406 -25.7258 16.1853 593.718 114.702 -39.395 129.532 -1220.5 ENERGY: 1321300 6249.0376 12286.0893 5067.8616 260.0179 -113562.6696 1494.9171 0.9145 0.0000 35123.0057 -53080.8258 307.7259 -88203.8315 -52893.3725 308.2490 -11985.0216 167.9125 457301.3049 -12.8208 -11.6350 SMD 1321400 -19.6755 -8.55318 -8.61804 0 -0 54.3356 PRESSURE: 1321400 -11826.1 379.975 -249.66 379.975 -11522.2 287.103 -261.862 297.775 -13542.5 GPRESSURE: 1321400 534.055 280.71 -223.36 459.996 516.453 24.529 -118.139 130.13 -1244.78 PRESSAVG: 1321400 663.815 -73.4271 26.8021 -73.4271 413.987 151.32 22.2311 158.239 -1085.32 GPRESSAVG: 1321400 671.064 -74.3912 23.3646 -67.0638 415.099 148.433 16.8506 153.258 -1093.47 ENERGY: 1321400 6363.4486 12269.4701 5028.0003 244.1946 -113621.3318 1535.4309 0.8328 0.0000 35100.1644 -53079.7900 307.5258 -88179.9545 -52895.8353 308.2779 -12296.9275 -64.7574 456512.6660 -2.5074 -2.4355 SMD 1321500 -20.4721 -8.82384 -8.63514 0 -0 55.4542 PRESSURE: 1321500 -12195.7 132.123 -215.764 132.123 -11471.3 -79.3916 -221.374 -79.4273 -13553.7 GPRESSURE: 1321500 113.87 123.283 -38.5572 89.4571 392.354 103.934 -138.169 -80.743 -1476.43 PRESSAVG: 1321500 603.004 19.4012 -17.1191 19.4012 543.101 109.706 -23.9338 112.634 -1216.8 GPRESSAVG: 1321500 604.844 23.3613 -18.4117 22.998 543.444 117.764 -22.5895 120.071 -1214.06 ENERGY: 1321500 6377.5215 12093.2532 5027.3390 237.6355 -113152.1843 1034.8768 0.7928 0.0000 35169.0267 -53211.7388 308.1291 -88380.7655 -53025.5548 309.1769 -12406.8987 -323.4036 457969.2075 -23.5637 -21.9249 SMD 1321600 -21.5649 -8.47104 -8.31048 0 -0 32.8273 PRESSURE: 1321600 -11675.4 -87.5682 -207.943 -87.5682 -11220.1 402.348 -221.042 399.023 -13503.2 GPRESSURE: 1321600 330.322 -158.847 83.131 87.5737 670.945 176.387 12.5068 200.784 -1293.89 PRESSAVG: 1321600 612.277 44.159 24.679 44.159 605.951 106.06 10.1692 107.018 -1209.22 GPRESSAVG: 1321600 607.529 42.8267 15.5007 30.544 613.056 93.1448 23.6718 107.391 -1208.28 ENERGY: 1321600 6314.6727 12193.9760 5008.0287 253.8270 -113587.2498 1316.8003 0.5503 0.0000 35158.3429 -53341.0519 308.0355 -88499.3948 -53150.8898 308.6072 -12132.9041 -97.5409 457332.7055 3.0035 4.1031 SMD 1321700 -21.5165 -8.35355 -7.96535 0 -0 8.77894 PRESSURE: 1321700 -11394.7 -189.573 95.6516 -189.573 -11541.3 324.712 88.9116 329.536 -12822.4 GPRESSURE: 1321700 814.834 -251.218 223.415 87.6865 695.963 202.235 -79.1369 90.8946 -603.422 PRESSAVG: 1321700 656.07 -38.4573 176.106 -38.4573 587.936 24.8724 167.412 25.8768 -1296.24 GPRESSAVG: 1321700 658.231 -45.6214 185.668 -31.861 576.198 32.1035 157.475 21.9911 -1289.76 ENERGY: 1321700 6232.8179 12124.6235 5054.3790 273.8796 -113663.3326 1455.3757 0.4448 0.0000 35255.0165 -53266.7956 308.8825 -88521.8121 -53080.7809 308.7914 -11919.4870 302.4584 456513.1667 -17.4099 -18.4442 SMD 1321800 -20.7618 -8.52298 -8.16129 0 -0 22.3229 PRESSURE: 1321800 -11459.8 -157.577 -31.0993 -157.577 -11855.6 97.1247 -43.9614 100.624 -13397.5 GPRESSURE: 1321800 700.084 -105.529 -187.486 88.4969 445.109 46.8718 4.61288 77.6407 -1455.76 PRESSAVG: 1321800 680.578 19.0676 75.3604 19.0676 538.319 37.5923 66.1824 40.2146 -1169.7 GPRESSAVG: 1321800 685.227 17.6388 61.1912 13.6521 540.176 34.3893 73.462 32.6162 -1174.19 ENERGY: 1321800 6285.9704 12233.9478 5101.1843 234.6096 -113337.6571 1183.1088 0.6467 0.0000 35056.0599 -53242.1297 307.1394 -88298.1896 -53055.6940 308.2266 -12237.6217 -103.5232 456599.3665 16.3987 17.0713 SMD 1321900 -21.0118 -8.55685 -8.23309 0 -0 27.2421 PRESSURE: 1321900 -11823.8 -6.19195 51.591 -6.19195 -11740.5 -203.304 45.659 -204.564 -13365.2 GPRESSURE: 1321900 122.586 -46.9153 -90.48 129.654 437.438 -168.519 -64.1205 -115.887 -1442.13 PRESSAVG: 1321900 679.729 27.1128 89.409 27.1128 482.802 19.9669 79.605 22.3956 -1131.2 GPRESSAVG: 1321900 670.524 31.7675 99.9527 33.956 486.085 31.4799 75.3979 29.0102 -1133.82 ENERGY: 1321900 6319.3159 12184.7603 5022.8483 238.0710 -113357.3647 1179.8033 0.7109 0.0000 35188.6676 -53223.1874 308.3012 -88411.8550 -53032.6134 308.3479 -12309.8254 -294.0356 457559.1561 10.4452 7.5955 SMD 1322000 -21.2914 -9.08368 -7.99617 0 -0 10.7118 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1322000 -11175.6 84.7935 263.624 84.7935 -11475.5 -484.735 276.638 -477.145 -13014.1 GPRESSURE: 1322000 897.008 59.2991 185.164 171.471 565.196 -437.26 142.528 -351.381 -642.501 PRESSAVG: 1322000 644.1 68.7191 92.8072 68.7191 578.834 -57.277 94.9204 -53.4384 -1100.29 GPRESSAVG: 1322000 636.122 79.9108 87.2579 55.8751 576.746 -62.0758 84.9343 -43.2476 -1087.18 TIMING: 1322000 CPU: 30750.2, 0.0232968/step Wall: 30750.2, 0.0232968/step, 30.2729 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1322000 6338.1775 12142.2250 5051.6942 228.6077 -113360.3408 1366.2524 0.7058 0.0000 35011.9630 -53220.7151 306.7530 -88232.6782 -53041.8591 308.1230 -11888.4128 273.2342 456506.2225 40.8817 41.8951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1322000 WRITING COORDINATES TO DCD FILE AT STEP 1322000 WRITING COORDINATES TO RESTART FILE AT STEP 1322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1322000 FINISHED WRITING RESTART VELOCITIES SMD 1322100 -20.6975 -8.75536 -7.54438 0 0 -20.7477 PRESSURE: 1322100 -11824.5 361.591 164.181 361.591 -11833.7 101.098 170.332 119.85 -13860.7 GPRESSURE: 1322100 217.78 306.494 7.18345 184.193 227.7 -57.1582 135.212 153.376 -1489.16 PRESSAVG: 1322100 620.892 -39.9557 76.5161 -39.9557 449.35 -74.4708 86.0806 -62.5674 -1175.89 GPRESSAVG: 1322100 632.511 -47.6768 80.2301 -32.8972 447.44 -70.3286 89.4598 -68.1578 -1183.64 ENERGY: 1322100 6443.1399 12315.2671 5048.8024 251.9880 -113459.1731 1233.3781 0.8941 0.0000 35041.9679 -53123.7355 307.0159 -88165.7035 -52946.8442 307.5424 -12506.2982 -347.8923 457041.3480 -35.2175 -34.5640 SMD 1322200 -20.3387 -8.77798 -7.1423 0 0 -48.7537 PRESSURE: 1322200 -10925.4 -103.529 -276.516 -103.529 -11692.2 -234.252 -279.453 -211.159 -12890.3 GPRESSURE: 1322200 906.542 -124.132 -182.019 -139.269 577.239 -307.262 -167.672 -168.627 -791.803 PRESSAVG: 1322200 617.41 41.2861 33.1213 41.2861 588.522 -89.5312 35.8357 -68.7724 -1238.94 GPRESSAVG: 1322200 623.717 26.6623 41.8096 52.7392 580.909 -101.59 41.0431 -66.5499 -1237.75 ENERGY: 1322200 6228.1101 12237.0340 5111.5113 251.5617 -113578.2285 1383.0192 1.1577 0.0000 35327.9045 -53037.9298 309.5211 -88365.8344 -52849.8916 309.5662 -11835.9517 230.6595 456739.0768 -11.0017 -11.0400 SMD 1322300 -20.457 -9.24521 -6.69788 0 0 -79.701 PRESSURE: 1322300 -11382.2 -101.09 36.6252 -101.09 -11470.7 -247.137 38.4172 -230.641 -13413.7 GPRESSURE: 1322300 552.472 18.004 -64.5226 -79.9219 581.958 -58.1143 29.043 -95.2984 -1364.84 PRESSAVG: 1322300 728.547 46.4216 75.3694 46.4216 543.113 -17.1623 76.5423 1.76951 -1191.05 GPRESSAVG: 1322300 719.722 53.4242 69.8189 37.782 548.89 -6.1819 77.3879 -3.33685 -1195.46 ENERGY: 1322300 6428.7964 12286.8401 5034.5483 266.3178 -113539.1947 1269.3537 0.7885 0.0000 35242.9415 -53009.6085 308.7767 -88252.5500 -52828.4419 309.5844 -12088.8736 -76.8024 456084.2316 26.8713 24.3832 SMD 1322400 -20.5049 -8.98995 -6.3658 0 0 -102.843 PRESSURE: 1322400 -11814.4 -212.398 59.9947 -212.398 -11784.6 -193.619 74.385 -173.482 -13247.1 GPRESSURE: 1322400 497.891 -135.59 147.179 -295.411 115.776 -90.6549 97.8648 35.3484 -1217.94 PRESSAVG: 1322400 710.959 -68.7505 42.5539 -68.7505 542.201 -63.4315 47.2731 -40.6674 -1274.6 GPRESSAVG: 1322400 709.086 -57.5834 45.6705 -64.8952 554.023 -67.4505 47.1113 -31.6478 -1273.6 ENERGY: 1322400 6370.7700 12240.3895 5085.8308 247.4945 -113331.7341 1130.4146 1.2629 0.0000 35228.3649 -53027.2069 308.6490 -88255.5718 -52841.3288 309.5840 -12282.0322 -201.4243 456387.1128 -7.1462 -3.4965 SMD 1322500 -20.163 -8.78822 -5.88654 0 0 -136.211 PRESSURE: 1322500 -11325.1 -320.827 -134.636 -320.827 -11442 -101.299 -124.897 -82.7394 -13231.2 GPRESSURE: 1322500 957.345 -24.8723 0.288488 138.614 760.601 -28.622 -91.5448 -101.923 -751.478 PRESSAVG: 1322500 683.883 22.9545 29.5277 22.9545 492.032 39.6955 43.212 58.5952 -1145.05 GPRESSAVG: 1322500 694.73 20.0268 31.1045 21.315 482.717 36.0384 34.5082 46.3967 -1143.96 ENERGY: 1322500 6362.9455 12127.7899 5094.0988 259.5616 -113440.8212 1297.4163 1.4452 0.0000 35388.7887 -52908.7752 310.0546 -88297.5639 -52726.2378 309.6562 -11999.4694 322.1561 454396.7158 10.2889 11.1637 SMD 1322600 -19.8015 -8.28855 -6.05434 0 0 -124.622 PRESSURE: 1322600 -11934.4 -310.951 -155.064 -310.951 -12256.4 110.321 -147.367 119.983 -13932 GPRESSURE: 1322600 322.111 -43.2172 18.5326 -86.7197 440.24 156.884 -82.6831 220.934 -1366.12 PRESSAVG: 1322600 617.721 47.0879 9.64172 47.0879 533.47 3.40163 22.5999 17.5021 -1200.01 GPRESSAVG: 1322600 622.38 49.3679 7.98754 36.8011 533.622 4.63682 21.0904 23.0602 -1205.59 ENERGY: 1322600 6366.1755 12247.9736 5028.9885 236.0079 -113263.6666 1087.1569 0.5069 0.0000 35346.2298 -52950.6274 309.6817 -88296.8572 -52763.4055 309.8315 -12707.6186 -201.2564 455855.9125 -16.2721 -16.5310 SMD 1322700 -19.635 -8.34031 -6.22991 0 0 -112.493 PRESSURE: 1322700 -11197.7 -97.6056 -6.29634 -97.6056 -11501.5 -31.45 -4.68998 -29.0101 -13493.1 GPRESSURE: 1322700 1020.62 -119.651 -56.5207 39.4679 849.989 -17.8223 51.5659 -8.09456 -1238.59 PRESSAVG: 1322700 671.165 21.8837 54.6851 21.8837 649.266 -49.4854 55.7878 -45.3668 -1329.31 GPRESSAVG: 1322700 667.372 8.8205 51.2708 31.2833 650.29 -40.466 70.8475 -42.3707 -1331.05 ENERGY: 1322700 6372.4232 12261.7206 5091.3117 242.7493 -113181.4446 1151.7318 0.1922 0.0000 35156.7586 -52904.5572 308.0217 -88061.3158 -52715.1809 310.3034 -12064.1013 210.6718 456078.0472 -2.9592 -4.4616 SMD 1322800 -19.8301 -8.40876 -6.0235 0 0 -126.903 PRESSURE: 1322800 -12043.7 199.464 248.836 199.464 -11773.9 227.407 249.68 234.376 -13349.9 GPRESSURE: 1322800 607.174 164.727 157.224 157.561 435.574 241.533 332.404 65.976 -1250.39 PRESSAVG: 1322800 794.923 80.8806 -39.8559 80.8806 574.151 -3.7037 -37.3894 1.62438 -1307.77 GPRESSAVG: 1322800 786.488 81.6176 -36.2818 80.1038 572.198 -4.98991 -51.9448 -0.922336 -1306.48 ENERGY: 1322800 6326.4840 12327.0469 5045.0949 250.2296 -113207.3842 1098.2978 0.4162 0.0000 35185.4893 -52974.3255 308.2734 -88159.8148 -52792.6851 308.9269 -12389.1435 -69.2126 455415.5957 20.4331 17.4032 SMD 1322900 -19.6813 -7.90251 -5.61978 0 0 -155.023 PRESSURE: 1322900 -11830.8 -56.3002 -126.464 -56.3002 -11974 162.045 -123.549 176.237 -13582.4 GPRESSURE: 1322900 457.219 20.3563 8.66724 117.306 183.182 419.532 -4.8987 101.155 -1426.45 PRESSAVG: 1322900 724.076 117.901 -7.98702 117.901 555.18 73.4521 -8.06888 84.4178 -1232.27 GPRESSAVG: 1322900 729.022 116.658 -14.4656 112.553 558.342 59.7855 4.42835 83.6834 -1232.38 ENERGY: 1322900 6365.1560 12354.7760 5056.7813 246.9878 -113262.8292 1053.7944 1.0644 0.0000 35280.6615 -52903.6079 309.1072 -88184.2694 -52723.2488 309.7150 -12462.4072 -262.0168 455912.1427 15.6612 18.3280 SMD 1323000 -19.2604 -8.20187 -5.61465 0 0 -155.449 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1323000 -11209 -50.8713 29.5602 -50.8713 -10731.3 -8.76012 41.7159 -4.51084 -12605.1 GPRESSURE: 1323000 1035.06 -7.35101 65.5433 -178.538 1288.39 -18.8395 20.662 20.1665 -650.487 PRESSAVG: 1323000 661.783 149.695 80.8572 149.695 579.415 -41.034 90.4808 -32.6991 -1223.86 GPRESSAVG: 1323000 658.889 152.429 90.2017 145.478 574.9 -29.5774 81.5835 -27.0127 -1218.49 TIMING: 1323000 CPU: 30773.6, 0.0233721/step Wall: 30773.6, 0.0233721/step, 30.3643 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1323000 6348.6628 12246.8219 5067.2493 254.1550 -113391.5253 1268.3499 0.9091 0.0000 35287.0074 -52918.3700 309.1628 -88205.3773 -52735.4193 309.1335 -11515.1505 557.6524 454605.4357 5.7801 5.1006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1323000 WRITING COORDINATES TO DCD FILE AT STEP 1323000 WRITING COORDINATES TO RESTART FILE AT STEP 1323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1323000 FINISHED WRITING RESTART VELOCITIES SMD 1323100 -18.8328 -8.06255 -5.66445 0 0 -152.058 PRESSURE: 1323100 -11972.9 238.411 219.93 238.411 -12090.2 -120.262 236.429 -112.153 -13402.6 GPRESSURE: 1323100 208.691 133.211 99.7867 172.551 173.896 15.5104 128.241 -187 -1436.24 PRESSAVG: 1323100 729.168 42.425 60.88 42.425 460.277 106.991 76.2573 113.696 -1107.05 GPRESSAVG: 1323100 730.066 52.3671 54.3361 48.2487 469.402 100.199 87.129 102.474 -1118.16 ENERGY: 1323100 6352.8754 12379.8669 5087.4485 268.5703 -113268.8226 950.7268 1.9446 0.0000 35396.1173 -52831.2728 310.1188 -88227.3901 -52648.4955 310.4900 -12488.5460 -351.2180 455774.1018 27.4639 27.1036 SMD 1323200 -18.6635 -7.61737 -5.33643 0 0 -174.918 PRESSURE: 1323200 -11904.5 81.6568 301.55 81.6568 -11882.7 312.079 312.949 307.495 -13636.3 GPRESSURE: 1323200 597.237 146.302 288.35 127.892 236.869 232.5 329.037 236.311 -1421.01 PRESSAVG: 1323200 704.421 86.6131 110.246 86.6131 505.507 115.455 123.464 115.949 -1197.41 GPRESSAVG: 1323200 701.593 84.5308 109.612 97.021 502.229 109.843 120.24 111.85 -1185.07 ENERGY: 1323200 6426.5947 12250.7428 4990.4723 261.3086 -113463.3091 1170.1803 1.0080 0.0000 35472.0909 -52890.9116 310.7844 -88363.0026 -52705.9927 310.5846 -12474.4774 -195.6341 455789.1816 4.1712 6.2507 SMD 1323300 -19.118 -7.7026 -5.28841 0 0 -178.324 PRESSURE: 1323300 -11488.1 -183.149 40.5993 -183.149 -11445 290.634 47.3408 287.401 -12937.9 GPRESSURE: 1323300 812.157 -87.9538 48.1785 -15.2187 711.419 103.77 166.913 202.05 -793.271 PRESSAVG: 1323300 543.954 56.143 121.289 56.143 524.87 212.944 129.416 208.807 -1070.81 GPRESSAVG: 1323300 539.762 59.7115 119.928 59.1253 528.249 215.288 130.592 219.962 -1079.97 ENERGY: 1323300 6399.8663 12371.8250 5001.5414 276.4681 -113253.8353 1179.2576 0.9591 0.0000 35216.4008 -52807.5169 308.5442 -88023.9177 -52625.8238 310.1971 -11957.0128 243.4349 455882.3182 -0.6635 -3.9852 SMD 1323400 -19.0757 -7.51795 -5.32401 0 0 -175.92 PRESSURE: 1323400 -11901 -203.93 340.711 -203.93 -11703.7 -33.4118 351.146 -25.2115 -13736 GPRESSURE: 1323400 297.03 -301.314 126.462 -246.837 634.34 16.3837 349.883 126.196 -1404.37 PRESSAVG: 1323400 492.628 -27.5209 194.564 -27.5209 667.328 145.688 204.752 152.396 -1176.07 GPRESSAVG: 1323400 484.045 -33.3752 199.38 -31.2959 671.412 151.941 193.52 150.198 -1167.46 ENERGY: 1323400 6264.2067 12277.3842 5000.3943 239.7459 -113548.0545 1416.3212 1.3457 0.0000 35471.7892 -52876.8673 310.7818 -88348.6565 -52692.0467 310.1785 -12446.9318 -157.6665 456370.9130 -5.3722 -4.0015 SMD 1323500 -19.172 -7.86402 -5.14387 0 0 -188.506 PRESSURE: 1323500 -11645.9 203.981 160.702 203.981 -11445.5 144.656 156.241 148.685 -13522.3 GPRESSURE: 1323500 675.681 -26.7854 34.0515 137.321 788.006 42.7262 -60.5764 105.822 -1467.24 PRESSAVG: 1323500 504.231 27.8759 93.0559 27.8759 646.041 63.3883 94.6855 68.8401 -1164.09 GPRESSAVG: 1323500 517.22 27.5131 92.2266 21.0033 642.411 66.7115 105.486 58.6711 -1164.75 ENERGY: 1323500 6341.1322 12327.9620 5026.2211 228.2875 -113709.7154 1416.7945 1.6674 0.0000 35382.2310 -52985.4196 309.9971 -88367.6506 -52797.6767 310.4500 -12204.5761 -1.1833 455530.4723 -4.6046 -1.7056 SMD 1323600 -18.7451 -7.82583 -5.286 0 0 -178.7 PRESSURE: 1323600 -11726.8 -9.87202 -80.5635 -9.87202 -11623.7 387.601 -77.1698 381.849 -12851.7 GPRESSURE: 1323600 434.272 84.964 -89.5507 43.4718 579.857 192.278 199.18 299.135 -978.553 PRESSAVG: 1323600 518.385 74.4075 -8.84029 74.4075 709.943 53.1309 -10.8925 50.3138 -1198.74 GPRESSAVG: 1323600 512.834 75.9541 -0.3913 72.6056 701.794 44.7595 -13.8747 63.8006 -1200.82 ENERGY: 1323600 6340.4973 12381.7621 5029.8009 241.1781 -113501.0851 1211.1469 0.7215 0.0000 35313.5921 -52982.3863 309.3957 -88295.9784 -52800.0391 309.5691 -12067.3989 11.8586 455467.5946 9.8637 4.6033 SMD 1323700 -18.8143 -7.74301 -5.43015 0 0 -168.754 PRESSURE: 1323700 -12085.9 260.807 131.192 260.807 -10960.5 215.427 136.851 222.544 -13677 GPRESSURE: 1323700 467.372 270.225 186.664 162.857 923.837 111.173 12.9869 183.177 -1279.97 PRESSAVG: 1323700 439.491 90.6261 89.641 90.6261 632.621 107.844 96.3765 109.871 -1112.92 GPRESSAVG: 1323700 453.561 89.3978 88.8362 95.7782 634.722 111.694 99.1787 111.323 -1113.67 ENERGY: 1323700 6434.4911 12278.3831 4988.6421 266.0174 -113609.2274 1371.0345 0.8972 0.0000 35233.9653 -53035.7966 308.6981 -88269.7620 -52851.5738 310.3454 -12241.1353 37.0797 454675.1526 -13.6018 -8.4634 SMD 1323800 -19.1054 -8.14282 -5.92829 0 0 -134.214 PRESSURE: 1323800 -11783.2 405.044 290.275 405.044 -11216.8 -12.2105 288.4 -9.05856 -13924.5 GPRESSURE: 1323800 594.915 323.446 370.422 153.391 755.3 -49.0242 202.999 -5.41184 -1796.18 PRESSAVG: 1323800 487.54 81.8491 84.0593 81.8491 724.849 70.7698 87.8014 79.1099 -1207.49 GPRESSAVG: 1323800 475.763 74.9316 78.9142 74.287 733.64 77.4695 87.3559 74.0496 -1204.69 ENERGY: 1323800 6328.1688 12341.3963 5012.1041 256.3841 -113359.8848 1176.8967 0.3049 0.0000 35068.6367 -53175.9930 307.2496 -88244.6298 -52986.1584 308.4908 -12308.1788 -148.6555 454813.1825 1.6335 1.5721 SMD 1323900 -19.1179 -8.03932 -6.13572 0 0 -119.871 PRESSURE: 1323900 -11994 196.441 26.6307 196.441 -11226.1 337.082 31.2148 341.125 -13397.2 GPRESSURE: 1323900 377.158 302.824 56.2097 145.336 919.193 267.796 251.744 151.714 -1336.06 PRESSAVG: 1323900 540.274 162.358 40.6578 162.358 752.163 137.069 41.8622 140.145 -1166.39 GPRESSAVG: 1323900 542.491 157.203 26.0299 165.421 744.865 128.071 48.789 148.819 -1168.99 ENERGY: 1323900 6329.4741 12474.8560 5006.2839 263.0008 -113550.1470 1131.8563 0.8016 0.0000 35206.3986 -53137.4759 308.4566 -88343.8745 -52954.0044 308.8174 -12205.7955 -13.2364 454445.9282 42.0166 39.4553 SMD 1324000 -18.9593 -8.44777 -5.88066 0 0 -137.661 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1324000 -11215.4 220.722 -1.63606 220.722 -10994.2 -8.56349 -1.24211 -10.6246 -12735.1 GPRESSURE: 1324000 1092.26 160.843 -31.2363 210.083 1111.48 139.999 47.2274 46.1265 -684.788 PRESSAVG: 1324000 473.862 99.3491 66.8876 99.3491 652.974 131.101 68.8391 130.32 -1238.09 GPRESSAVG: 1324000 477.163 107.63 83.0285 97.2557 656.956 134.322 68.8586 121.923 -1239.84 TIMING: 1324000 CPU: 30797.2, 0.023612/step Wall: 30797.2, 0.023612/step, 30.6693 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1324000 6289.0748 12270.5893 5045.6540 242.3970 -113754.2724 1528.1387 0.8728 0.0000 35342.2596 -53035.2862 309.6469 -88377.5458 -52855.8845 308.7814 -11648.2245 506.3205 454709.8473 -37.0839 -35.2389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1324000 WRITING COORDINATES TO DCD FILE AT STEP 1324000 WRITING COORDINATES TO RESTART FILE AT STEP 1324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1324000 FINISHED WRITING RESTART VELOCITIES SMD 1324100 -19.0377 -8.17391 -5.88043 0 0 -137.747 PRESSURE: 1324100 -11890.5 8.10469 117.752 8.10469 -11694.3 129.128 125.028 136.997 -13343 GPRESSURE: 1324100 398.15 21.6309 -72.9428 3.84594 380.24 16.5233 249.429 42.2786 -1219.31 PRESSAVG: 1324100 599.45 138.016 86.1766 138.016 727.498 105.782 88.0383 108.14 -1253.91 GPRESSAVG: 1324100 610.545 143.505 85.8399 146.567 721.861 104.361 92.669 104.642 -1244.17 ENERGY: 1324100 6404.9238 12257.4773 5032.8228 267.4814 -113552.7705 1256.4178 0.6203 0.0000 35227.4039 -53105.6231 308.6406 -88333.0270 -52920.5673 309.2074 -12309.2777 -146.9732 455170.1875 24.3448 29.4103 SMD 1324200 -18.872 -8.19415 -5.49007 0 0 -164.939 PRESSURE: 1324200 -11607.3 -86.7911 157.726 -86.7911 -11641.3 8.63582 167.052 11.3807 -13223.4 GPRESSURE: 1324200 797.229 3.81129 160.273 33.0288 468.587 -219.28 175.517 -97.3532 -1183.31 PRESSAVG: 1324200 589.693 75.7057 72.9776 75.7057 575.467 -45.2689 81.7394 -36.9434 -1098.78 GPRESSAVG: 1324200 586.859 69.7486 66.869 74.4602 584.665 -56.2639 68.2955 -31.9062 -1108.33 ENERGY: 1324200 6357.3838 12186.8319 5016.5418 255.6822 -113408.2770 1267.1829 0.4787 0.0000 35193.0943 -53131.0814 308.3400 -88324.1757 -52944.8657 309.3513 -12157.3621 27.5012 455658.0094 22.1266 21.0663 LDB: ============= START OF LOAD BALANCING ============== 30846.3 LDB: ============== END OF LOAD BALANCING =============== 30846.3 SMD 1324300 -19.0634 -8.50055 -5.23154 0 0 -182.97 PRESSURE: 1324300 -11948.8 -135.145 -250.607 -135.145 -11348.1 542.79 -242.353 537.619 -13652.5 GPRESSURE: 1324300 533.796 -70.754 -68.0253 -106.789 706.08 214.114 -129.023 237.861 -1444.47 PRESSAVG: 1324300 457.783 26.5674 41.1084 26.5674 635.423 53.0751 49.3814 51.727 -1157.3 GPRESSAVG: 1324300 449.551 32.4063 35.7515 20.3107 634.652 55.7775 64.1256 51.6206 -1155.8 ENERGY: 1324300 6385.9018 12298.3995 5027.7546 226.4261 -113501.3351 1039.9186 0.1950 0.0000 35265.0322 -53257.7073 308.9703 -88522.7395 -53067.7876 308.6383 -12316.4580 -68.1970 454893.5105 -21.3648 -23.8670 LDB: ============= START OF LOAD BALANCING ============== 30848.6 LDB: TIME 30848.6 LOAD: AVG 1.53656 MAX 1.58776 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25509 LDB: TIME 30848.6 LOAD: AVG 1.53656 MAX 1.58776 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25509 LDB: ============== END OF LOAD BALANCING =============== 30848.6 SMD 1324400 -19.5863 -8.5586 -5.1186 0 0 -190.886 PRESSURE: 1324400 -11958.4 -108.833 95.0665 -108.833 -12015.7 -80.9476 85.7228 -80.4322 -13006.4 GPRESSURE: 1324400 355.057 -105.876 -16.6884 92.6108 340.71 36.5543 -99.801 -258.151 -1063.27 PRESSAVG: 1324400 560.882 21.5567 36.1895 21.5567 580.224 -31.9478 31.0661 -38.793 -1147.94 GPRESSAVG: 1324400 563.417 19.4745 40.8532 26.7762 585.405 -31.1685 10.744 -43.2276 -1146.2 ENERGY: 1324400 6352.2820 12296.8130 5037.2482 243.2872 -113695.4650 1232.3998 0.4813 0.0000 35187.4970 -53345.4564 308.2910 -88532.9534 -53156.3126 308.2734 -12326.8360 -122.5014 454455.4004 -2.2766 0.8750 SMD 1324500 -19.4982 -7.58341 -5.17443 0 0 -187.077 PRESSURE: 1324500 -12050.3 139.553 259.186 139.553 -11718.2 224.73 258.565 224.206 -13635.7 GPRESSURE: 1324500 279.249 224.065 97.6228 109.181 327.542 157.923 67.6411 8.64067 -1311.58 PRESSAVG: 1324500 451.112 -70.9778 14.1688 -70.9778 651.824 82.4167 11.2021 82.2231 -1029.64 GPRESSAVG: 1324500 447.549 -67.6245 21.6253 -69.4737 643.522 91.796 19.5834 76.0857 -1029.97 ENERGY: 1324500 6437.7117 12247.1332 5023.6392 254.6114 -113282.9726 816.9413 0.6155 0.0000 35248.4415 -53253.8789 308.8249 -88502.3204 -53069.5146 308.6964 -12468.0864 -234.9301 455478.6626 24.4306 20.3673 SMD 1324600 -18.8045 -8.06191 -5.0246 0 0 -197.557 PRESSURE: 1324600 -12138.3 -312.952 -109.035 -312.952 -11751.6 64.5738 -119.815 72.0166 -13554.3 GPRESSURE: 1324600 249.658 -275.356 -241.174 -126.051 579.623 -47.039 -311.992 -172.727 -1285.82 PRESSAVG: 1324600 571.803 20.8901 -49.3621 20.8901 585.473 -5.6865 -57.1436 0.682875 -1137.73 GPRESSAVG: 1324600 578.417 19.6019 -54.2875 16.5322 584.62 -10.8664 -65.8652 10.6414 -1140.19 ENERGY: 1324600 6415.4156 12305.6246 5016.0853 256.8504 -113288.8230 1043.7085 0.7174 0.0000 35041.0362 -53209.3850 307.0078 -88250.4212 -53025.3398 308.5979 -12481.3872 -152.1800 455329.8655 6.5166 7.6145 SMD 1324700 -18.8854 -8.22028 -5.3665 0 0 -173.871 PRESSURE: 1324700 -11879.1 186.788 101.235 186.788 -11473.1 408.528 95.9192 417.374 -13097 GPRESSURE: 1324700 504.985 119.999 0.721182 155.375 589.657 259.358 11.2363 240.234 -1021.62 PRESSAVG: 1324700 505.273 18.9496 90.8075 18.9496 574.776 99.4969 79.3968 104.457 -1031.32 GPRESSAVG: 1324700 509.73 13.7299 87.5871 9.34152 569.493 100.182 85.2166 97.6575 -1022.8 ENERGY: 1324700 6428.8549 12296.1228 5035.4595 249.7631 -113873.9692 1376.1974 1.0040 0.0000 35242.7659 -53243.8016 308.7752 -88486.5675 -53060.4456 308.3748 -12149.7356 24.3402 455191.9049 16.2426 18.8061 SMD 1324800 -18.8655 -8.14798 -5.55632 0 0 -160.752 PRESSURE: 1324800 -11691.7 217.431 187.859 217.431 -11724.1 -133.516 180.925 -126.031 -13674.2 GPRESSURE: 1324800 548.254 190.09 271.077 157.581 211.688 70.567 -55.6476 -145.159 -1506.16 PRESSAVG: 1324800 471.972 97.8755 82.4597 97.8755 555.585 113.028 75.0812 120.809 -1125.01 GPRESSAVG: 1324800 464.314 102.447 87.2783 105.491 559.252 106.401 72.5485 132.881 -1130.44 ENERGY: 1324800 6431.8644 12162.7450 5049.7876 275.3302 -113302.1812 1054.7205 0.7033 0.0000 35102.8133 -53224.2169 307.5490 -88327.0302 -53034.7041 308.5003 -12363.3331 -248.7378 455417.4416 -32.4845 -35.6240 SMD 1324900 -19.1604 -8.17282 -5.31589 0 0 -177.527 PRESSURE: 1324900 -11538 -198.583 228.62 -198.583 -11928.3 147.778 228.24 152.274 -13153.8 GPRESSURE: 1324900 745.561 146.665 242.777 -27.4891 354.084 70.1648 121.522 58.8602 -1044.18 PRESSAVG: 1324900 639.296 40.6461 77.2842 40.6461 499.366 55.3721 73.5324 59.6695 -1006.54 GPRESSAVG: 1324900 633.309 40.1454 68.6459 46.5583 501.33 48.7125 77.8001 49.2519 -1004.62 ENERGY: 1324900 6453.9298 12209.2304 5054.6033 252.6094 -113444.8843 1122.1859 0.8318 0.0000 35155.1213 -53196.3725 308.0073 -88351.4938 -53011.7805 308.7873 -12206.7199 18.4872 455672.0059 44.0399 43.3388 SMD 1325000 -19.1506 -8.03441 -4.83901 0 0 -210.729 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1325000 -12037.8 125.062 48.5721 125.062 -12004.8 17.9193 33.6257 15.0209 -13110.8 GPRESSURE: 1325000 496.987 225.17 -44.2824 153.401 88.8855 -47.5779 43.8572 192.853 -1093.86 PRESSAVG: 1325000 524.438 11.4796 160.99 11.4796 629.518 78.1194 157.581 75.3268 -1051.66 GPRESSAVG: 1325000 533.089 18.187 162.282 10.5864 624.581 90.1345 150.281 70.7194 -1054.57 TIMING: 1325000 CPU: 30820.5, 0.0233458/step Wall: 30820.5, 0.0233458/step, 30.3172 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1325000 6333.9585 12323.9473 5032.4822 274.1658 -113398.5736 925.8845 0.8918 0.0000 35383.6025 -53123.6411 310.0091 -88507.2435 -52934.3632 308.6427 -12384.4628 -169.3304 455618.4849 34.0973 34.3661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1325000 WRITING COORDINATES TO DCD FILE AT STEP 1325000 WRITING COORDINATES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART VELOCITIES SMD 1325100 -19.3071 -8.05365 -5.17491 0 0 -187.461 PRESSURE: 1325100 -11647.2 338.236 399.407 338.236 -11607.5 190.698 380.582 188.51 -12870.3 GPRESSURE: 1325100 731.29 347.478 216.751 301.855 599.925 99.8437 108.114 218.442 -725.584 PRESSAVG: 1325100 550.113 122.96 78.2829 122.96 446.996 144.293 59.1955 143.455 -1048.12 GPRESSAVG: 1325100 547.651 120.159 82.7568 118.178 453.532 148.414 67.2886 146.78 -1044.95 ENERGY: 1325100 6424.8855 12150.5101 5058.5802 266.7247 -113545.5509 1329.0064 1.5340 0.0000 35237.8425 -53076.4676 308.7321 -88314.3101 -52889.7151 309.6975 -12041.6571 201.8768 455304.6802 -17.0026 -14.5893 SMD 1325200 -19.207 -7.96213 -5.1438 0 0 -189.691 PRESSURE: 1325200 -12285.8 414.56 122.396 414.56 -11805 603.553 100.16 604.377 -13444.7 GPRESSURE: 1325200 474.372 108.749 94.8127 100.504 468.465 436.962 -151.534 371.026 -1287.88 PRESSAVG: 1325200 488.381 145.27 46.3918 145.27 492.452 57.9772 25.9024 57.5003 -933.213 GPRESSAVG: 1325200 487.735 135.238 31.523 142.567 494.625 56.831 27.5662 64.2791 -935.024 ENERGY: 1325200 6402.8743 12182.7407 5042.2462 259.5389 -113470.7949 1282.9498 1.9421 0.0000 35161.6218 -53136.8810 308.0643 -88298.5028 -52950.2924 309.0716 -12511.8200 -115.0129 455345.2704 15.8735 15.7788 SMD 1325300 -19.145 -7.61798 -5.18881 0 0 -186.634 PRESSURE: 1325300 -12309.2 142.095 260.752 142.095 -11940 76.0129 241.978 80.3502 -12924.5 GPRESSURE: 1325300 423.217 35.9904 191.727 62.5024 252.044 112.082 151.868 38.952 -975.049 PRESSAVG: 1325300 528.613 181.021 168.858 181.021 528.231 95.8819 149.014 97.9938 -1013.89 GPRESSAVG: 1325300 528.195 183.706 178.718 183.1 527.697 101.906 139.977 88.5012 -1017.84 ENERGY: 1325300 6334.2685 12355.6601 5109.6598 257.0063 -113447.2107 1061.0007 2.0754 0.0000 35198.7800 -53128.7599 308.3898 -88327.5399 -52939.4789 308.7522 -12391.2225 -99.9292 454692.3166 14.3183 12.6837 SMD 1325400 -18.9106 -7.96409 -5.27086 0 0 -181.002 PRESSURE: 1325400 -11868.1 -78.8371 374.716 -78.8371 -11606.8 -359.96 363.329 -353.36 -13198.3 GPRESSURE: 1325400 716.26 -36.3847 234.322 128.827 776.789 -223.796 214.325 -94.6881 -995.672 PRESSAVG: 1325400 472.849 141.938 200.14 141.938 499.836 59.2992 187.142 64.84 -943.58 GPRESSAVG: 1325400 470.11 147.022 201.907 153.422 501.984 55.5169 181.656 66.7702 -944.206 ENERGY: 1325400 6400.6312 12232.7033 4970.2480 271.9705 -113407.1935 1173.7322 1.2993 0.0000 35281.1993 -53075.4095 309.1119 -88356.6088 -52896.9276 309.4128 -12224.4146 165.7923 454287.8659 9.7015 9.2961 SMD 1325500 -19.0477 -7.66677 -5.41442 0 0 -171.098 PRESSURE: 1325500 -12147.7 -379.23 501.111 -379.23 -12022.9 -432.386 494.161 -430.048 -12942.8 GPRESSURE: 1325500 398.345 -117.354 123.188 -117.998 343.715 -160.037 6.12091 -266.36 -1095.85 PRESSAVG: 1325500 526.755 155.16 268.214 155.16 510.068 19.8363 261.471 27.2247 -1042.35 GPRESSAVG: 1325500 533.34 154.698 257.481 142.178 505.636 12.2158 273.791 38.5993 -1051.59 ENERGY: 1325500 6396.1976 12205.0467 5075.7682 251.0220 -113228.7098 1132.1961 1.1252 0.0000 35183.2609 -52984.0930 308.2539 -88167.3539 -52794.4780 308.8322 -12371.1559 -117.9299 454519.9847 -1.8428 -4.2055 SMD 1325600 -19.6186 -8.04606 -5.3789 0 0 -173.635 PRESSURE: 1325600 -12192.5 -83.135 567.167 -83.135 -11493.7 420.328 554.502 421.43 -12923.5 GPRESSURE: 1325600 405.512 -118.689 310.344 -30.948 555.067 138.927 256.021 286.548 -1124.91 PRESSAVG: 1325600 488.375 90.6191 354.495 90.6191 581.594 103.72 346.307 107.502 -1059.21 GPRESSAVG: 1325600 480.53 84.3526 362.08 98.8011 574.094 102.916 335.433 99.4761 -1048.63 ENERGY: 1325600 6356.1488 12109.7864 5048.9024 243.9437 -113202.9480 1180.5955 1.1337 0.0000 35384.0838 -52878.3537 310.0133 -88262.4375 -52691.0235 309.6016 -12203.2313 -54.7768 455242.4872 3.5849 1.9982 SMD 1325700 -20.0447 -8.56537 -5.4746 0 0 -167.056 PRESSURE: 1325700 -11278.4 429.457 604.469 429.457 -11339.3 8.9882 602.523 10.5858 -13471.8 GPRESSURE: 1325700 814.594 358.653 427.825 357.794 769.023 40.0422 194.269 280.821 -1369.3 PRESSAVG: 1325700 557.022 80.4113 179.062 80.4113 602.155 109.17 172.044 107.861 -1133.34 GPRESSAVG: 1325700 562.986 81.9374 180.669 75.7407 603.278 107.873 186.096 102.748 -1130.41 ENERGY: 1325700 6396.0657 12320.2945 5022.8227 238.5923 -113447.8577 1396.3176 0.3219 0.0000 35265.7596 -52807.6834 308.9767 -88073.4430 -52626.1423 310.1809 -12029.8297 71.4401 456072.3702 8.6135 11.9508 SMD 1325800 -20.524 -8.90296 -5.80538 0 0 -144.143 PRESSURE: 1325800 -11988.5 440.747 188.041 440.747 -11713.3 -29.246 193.661 -18.6938 -13336.3 GPRESSURE: 1325800 362.742 98.4646 28.4584 280.008 338.359 21.1736 103.345 126.641 -1144.4 PRESSAVG: 1325800 520.472 146.556 292.03 146.556 603.336 14.1668 291.11 20.8725 -1172.39 GPRESSAVG: 1325800 518.359 141.971 288.061 149.288 602.815 19.8862 290.275 29.8187 -1176.3 ENERGY: 1325800 6292.6713 12146.0144 5014.3302 250.4384 -113118.4815 1152.8475 0.9946 0.0000 35531.3394 -52729.8457 311.3035 -88261.1851 -52541.1017 309.1535 -12346.0354 -147.7664 455830.6426 -16.1939 -18.3759 SMD 1325900 -20.9673 -8.87971 -6.00967 0 0 -130.018 PRESSURE: 1325900 -11407.3 52.0321 416.027 52.0321 -10943.6 458.985 405.029 466.596 -12925.5 GPRESSURE: 1325900 670.063 18.3179 334.727 -34.5836 1084.34 367.888 215.131 345.141 -760.347 PRESSAVG: 1325900 517.443 173.057 146.034 173.057 613.754 94.703 139.162 102.969 -1125.09 GPRESSAVG: 1325900 513.542 173.809 145.859 175.698 627.37 91.808 135.499 98.7182 -1119.79 ENERGY: 1325900 6442.9716 12183.8460 5008.2233 261.5803 -113260.8836 1341.1284 1.4048 0.0000 35215.6561 -52806.0730 308.5377 -88021.7292 -52623.9796 310.3434 -11758.8094 331.3511 455143.8405 2.0358 7.0417 SMD 1326000 -20.4704 -8.61832 -6.08097 0 0 -125.134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1326000 -11544.3 -15.2278 253.455 -15.2278 -11332.1 210.908 244.526 218.306 -13339.2 GPRESSURE: 1326000 726.441 -27.2246 131.111 -15.7012 707.037 71.6405 145.419 241.131 -1133.56 PRESSAVG: 1326000 454.411 -4.91607 222.801 -4.91607 596.33 109.138 212.71 122.93 -1053.16 GPRESSAVG: 1326000 457.465 11.6595 229.414 -8.33476 600.489 108.533 212.536 116.88 -1055.49 TIMING: 1326000 CPU: 30844.1, 0.023522/step Wall: 30844.1, 0.023522/step, 30.5394 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1326000 6411.6299 12108.4355 5091.6133 247.0846 -113254.0292 1153.6975 1.6631 0.0000 35366.2378 -52873.6675 309.8570 -88239.9053 -52689.1788 309.2068 -12071.8735 99.9735 455486.8275 -0.8065 0.8208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1326000 WRITING COORDINATES TO DCD FILE AT STEP 1326000 WRITING COORDINATES TO RESTART FILE AT STEP 1326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1326000 FINISHED WRITING RESTART VELOCITIES SMD 1326100 -19.8372 -8.24942 -5.51345 0 0 -164.634 PRESSURE: 1326100 -11459.5 -417.693 378.009 -417.693 -11550 104.138 354.495 115.75 -14075.9 GPRESSURE: 1326100 635.394 -372.656 367.639 -368.329 305.634 22.1319 385.017 152.209 -1623.07 PRESSAVG: 1326100 579.09 64.2712 164.848 64.2712 487.898 58.0746 147.233 65.942 -1235.56 GPRESSAVG: 1326100 583.936 60.8814 167.659 61.5867 473.022 57.145 145.887 76.3254 -1236.11 ENERGY: 1326100 6546.6905 12194.5306 5094.3933 260.6335 -113182.3598 1052.2269 2.7200 0.0000 35203.9972 -52827.1678 308.4355 -88031.1650 -52647.6747 310.5348 -12361.8120 -227.3487 455545.4550 -56.1907 -59.7177 SMD 1326200 -19.3821 -7.77989 -5.27415 0 0 -181.33 PRESSURE: 1326200 -11568.5 78.0397 279.482 78.0397 -11550.3 273.236 266.417 293.894 -13446.9 GPRESSURE: 1326200 635.756 72.3224 331.6 -173.724 594.607 349.938 385.112 251.71 -1601.99 PRESSAVG: 1326200 701.442 22.3042 252.949 22.3042 492.023 117.699 231.932 132.573 -1163.03 GPRESSAVG: 1326200 698.25 24.0637 247.193 14.1069 500.446 123.532 235.198 127.046 -1158.82 ENERGY: 1326200 6442.8585 12192.5855 4986.0578 248.2365 -113025.6575 1124.3406 1.9538 0.0000 35164.2765 -52865.3483 308.0875 -88029.6248 -52675.8180 309.5022 -12188.5797 -123.8750 456198.3885 10.1439 13.2904 SMD 1326300 -19.0167 -7.50547 -5.48842 0 0 -166.512 PRESSURE: 1326300 -12024.4 321.302 478.082 321.302 -12173.2 55.8821 460.114 66.1601 -13145.2 GPRESSURE: 1326300 722.178 218.655 259.454 179.506 126.147 -51.015 491.011 44.8673 -1020.97 PRESSAVG: 1326300 655.516 14.8116 213.686 14.8116 444.016 238.383 197.952 249.066 -1110.05 GPRESSAVG: 1326300 662.95 -0.730497 213.162 17.3942 443.955 234.525 210.478 249.666 -1112.48 ENERGY: 1326300 6407.5304 12259.2736 4996.2460 261.4800 -113129.2404 1223.5770 1.6401 0.0000 35027.9350 -52951.5583 306.8930 -87979.4932 -52772.5337 308.6246 -12447.6288 -57.5485 455937.8011 -3.5048 -1.8594 SMD 1326400 -18.9052 -8.032 -5.40143 0 0 -172.625 PRESSURE: 1326400 -12434.2 -144.971 270.168 -144.971 -11701.3 -178.953 252.062 -169.696 -13378.7 GPRESSURE: 1326400 385.312 -9.26767 382.525 -15.9906 683.166 -7.79433 314.812 62.3394 -910.426 PRESSAVG: 1326400 604.461 40.1539 164.799 40.1539 417.613 44.0708 146.408 54.4653 -1040.93 GPRESSAVG: 1326400 605.517 48.0696 170.32 51.2132 416.721 39.4221 141.654 51.047 -1041.62 ENERGY: 1326400 6403.9189 12345.7441 5016.4995 252.5507 -113424.7099 1231.7873 1.5669 0.0000 35339.7273 -52832.9154 309.6247 -88172.6427 -52653.5963 309.8230 -12504.7170 52.6839 455590.5910 -6.2847 -6.4615 SMD 1326500 -19.0424 -8.15489 -5.30821 0 0 -179.172 PRESSURE: 1326500 -11505.7 -40.3421 -54.3723 -40.3421 -11669.9 -140.128 -78.2455 -132.566 -13774 GPRESSURE: 1326500 716.268 -4.62031 -59.7299 160.072 469.084 -156.994 -68.2605 36.9377 -1264.75 PRESSAVG: 1326500 598.093 37.5586 178.715 37.5586 521.244 48.5468 157.912 55.086 -1109.44 GPRESSAVG: 1326500 587.467 45.3214 186.149 29.8598 516.865 53.6085 149.56 61.2246 -1112.78 ENERGY: 1326500 6430.4352 12237.9963 5001.6467 265.2978 -113175.4529 1158.4299 2.0201 0.0000 35238.0341 -52841.5927 308.7337 -88079.6268 -52659.7913 310.0371 -12316.5145 -26.4646 454970.7888 3.2984 -2.8161 SMD 1326600 -19.324 -7.8036 -5.64606 0 0 -155.768 PRESSURE: 1326600 -11830 230.56 -80.1177 230.56 -11622.4 -442.766 -91.43 -450.427 -13423.7 GPRESSURE: 1326600 273.905 234.718 -214.366 312.627 349.291 -389.104 -156.587 -316.711 -1230.09 PRESSAVG: 1326600 499.37 59.9141 132.606 59.9141 431.901 -30.7911 115.811 -37.357 -1009.28 GPRESSAVG: 1326600 499.833 57.5579 120.135 56.7729 428.04 -39.2899 126.595 -33.1245 -1009.81 ENERGY: 1326600 6401.8497 12164.3220 5054.8045 262.6086 -112915.0279 914.6630 0.9730 0.0000 35251.2784 -52864.5287 308.8498 -88115.8071 -52675.3340 309.7671 -12292.0635 -202.2976 456052.4534 -26.0021 -27.3118 SMD 1326700 -19.372 -7.10966 -5.80489 0 0 -144.802 PRESSURE: 1326700 -11613.1 72.5983 125.185 72.5983 -11423.9 -198.553 108.256 -192.745 -12851.9 GPRESSURE: 1326700 637.882 83.3329 161.558 59.4114 718.685 -515.776 61.4641 -309.707 -818.747 PRESSAVG: 1326700 511.208 86.6632 198.017 86.6632 494.678 -161.797 188.197 -160.752 -966.39 GPRESSAVG: 1326700 513.005 74.054 195.665 81.9838 505.081 -161.132 182.759 -173.234 -964.415 ENERGY: 1326700 6386.4420 12252.7678 5080.5820 258.6740 -113751.0138 1429.8425 1.4684 0.0000 35468.1766 -52873.0606 310.7501 -88341.2371 -52684.3021 309.9684 -11963.0124 179.2734 454993.9360 13.1652 17.8903 SMD 1326800 -19.6078 -7.56265 -5.86408 0 0 -140.759 PRESSURE: 1326800 -11656 -367.011 94.1787 -367.011 -11767.1 -397.849 75.7223 -389.613 -13559.3 GPRESSURE: 1326800 564.287 -124.097 -88.0489 -204.906 520.895 -285.816 145.553 -461.142 -1506.11 PRESSAVG: 1326800 708.776 20.9627 212.314 20.9627 546.691 -79.2835 196.305 -71.0345 -1247.18 GPRESSAVG: 1326800 709.858 30.1486 215.585 24.7785 545.562 -69.9084 197.481 -57.6784 -1244.64 ENERGY: 1326800 6383.9800 12275.4721 5051.1369 255.1153 -113287.4761 1176.7906 1.2741 0.0000 35213.0055 -52930.7016 308.5145 -88143.7071 -52741.4282 310.7912 -12327.4798 -140.3083 455349.3902 2.7631 3.5945 SMD 1326900 -20.0553 -8.19726 -5.58014 0 0 -160.556 PRESSURE: 1326900 -11559.2 -329.591 101.413 -329.591 -11451.2 -533.412 78.8817 -527.768 -12683.6 GPRESSURE: 1326900 826.414 -208.877 95.2136 -68.948 722.54 -271.531 76.0833 -486.708 -630.784 PRESSAVG: 1326900 639.851 -100.271 155.222 -100.271 520.512 -232.287 136.274 -223.519 -1171.76 GPRESSAVG: 1326900 642.94 -98.6618 152.682 -96.6292 518.906 -229.344 133.152 -227.619 -1174.86 ENERGY: 1326900 6378.7959 12213.5127 5050.9490 242.7898 -113548.8067 1328.5684 1.2569 0.0000 35360.5906 -52972.3435 309.8075 -88332.9340 -52788.1237 309.8192 -11897.9878 306.0567 455058.6861 -3.7977 -4.3390 SMD 1327000 -20.2369 -8.32705 -5.43792 0 0 -170.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1327000 -11390 -250.335 -94.647 -250.335 -12302.4 214.958 -122.942 220.759 -13206.3 GPRESSURE: 1327000 793.037 -150.578 -254.409 -201.382 271.584 202.666 -172.469 86.403 -1302 PRESSAVG: 1327000 529.674 -158.643 198.114 -158.643 482.13 -5.0989 171.093 0.405111 -1052.97 GPRESSAVG: 1327000 532.706 -157.473 204.946 -153.382 472.512 -5.30929 168.843 -5.79451 -1054.78 TIMING: 1327000 CPU: 30867.5, 0.0234731/step Wall: 30867.5, 0.0234731/step, 30.4694 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1327000 6366.4118 12275.3438 5037.3182 246.8767 -113374.8657 1265.9279 2.4205 0.0000 35235.5851 -52944.9815 308.7123 -88180.5667 -52762.5444 309.0725 -12299.5506 -79.1275 454967.5813 -13.7217 -16.5206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1327000 WRITING COORDINATES TO DCD FILE AT STEP 1327000 WRITING COORDINATES TO RESTART FILE AT STEP 1327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1327000 FINISHED WRITING RESTART VELOCITIES SMD 1327100 -20.5208 -8.1231 -5.60873 0 0 -158.709 PRESSURE: 1327100 -10890.9 -8.86648 -105.518 -8.86648 -11938.9 193.231 -136.91 202.978 -13049.1 GPRESSURE: 1327100 1174.57 -79.5625 -114.132 -18.6127 727.966 99.606 71.4533 374.42 -835.546 PRESSAVG: 1327100 575.851 -25.7055 92.8279 -25.7055 413.183 -111.069 64.2682 -105.191 -1053.99 GPRESSAVG: 1327100 575.342 -33.5272 85.6529 -34.046 415.484 -115.461 65.0377 -106.406 -1048.75 ENERGY: 1327100 6299.4313 12248.1871 5002.6753 250.5644 -113372.5931 1323.5261 2.5381 0.0000 35327.1524 -52918.5183 309.5145 -88245.6707 -52727.0772 309.8604 -11959.6404 355.6642 455355.4923 -21.6523 -19.3071 SMD 1327200 -20.0873 -8.42087 -5.67341 0 0 -154.285 PRESSURE: 1327200 -12577.8 -47.4703 -54.4915 -47.4703 -12437.7 403.049 -87.0296 394.131 -14040.8 GPRESSURE: 1327200 -160.15 75.2059 -13.8837 19.0817 104.061 360.267 -103.217 290.119 -1780.08 PRESSAVG: 1327200 649.752 -49.1178 6.81892 -49.1178 366.047 30.3346 -28.8911 30.184 -1040.52 GPRESSAVG: 1327200 641.363 -46.8926 10.0448 -47.1826 374.974 28.2693 -32.8905 48.894 -1039.75 ENERGY: 1327200 6420.6217 12297.9753 5008.0095 238.5371 -113492.0576 1296.7980 2.3180 0.0000 35305.0525 -52922.7456 309.3209 -88227.7981 -52738.8984 310.7024 -13018.7581 -612.0561 455908.2225 -8.2408 -7.8044 SMD 1327300 -19.5644 -7.91901 -5.9777 0 0 -133.212 PRESSURE: 1327300 -11532.1 67.6035 -55.1365 67.6035 -12042.5 416.107 -82.2498 414.448 -13645.2 GPRESSURE: 1327300 448.275 -53.3307 -19.9488 104.677 173.49 235.565 -134.795 195.68 -1610.92 PRESSAVG: 1327300 619.645 -43.9908 70.2147 -43.9908 457.113 170.036 41.4138 162.436 -1034.95 GPRESSAVG: 1327300 615.06 -40.0324 64.6598 -48.3774 446.784 166.08 40.5605 143.294 -1034.08 ENERGY: 1327300 6490.6411 12332.0320 5010.9992 233.8373 -113217.8615 1019.5201 1.8573 0.0000 35136.9243 -52992.0501 307.8479 -88128.9744 -52807.3885 309.6884 -12406.6117 -329.7180 455293.5999 13.9354 9.2536 SMD 1327400 -18.9092 -8.41116 -5.7539 0 0 -148.831 PRESSURE: 1327400 -11109.1 289.375 212.227 289.375 -11825.7 -58.6038 185.135 -55.8529 -13058.6 GPRESSURE: 1327400 916.214 201.853 12.2681 219.279 542.906 -109.174 3.09573 -163.874 -901.316 PRESSAVG: 1327400 727.456 12.2605 -6.81861 12.2605 499.451 56.6259 -37.975 55.7711 -1236.25 GPRESSAVG: 1327400 729.843 3.24807 3.74756 25.8231 509.901 45.372 -34.2131 62.3176 -1232.46 ENERGY: 1327400 6475.6152 12231.4558 5001.2719 256.6721 -113390.3376 1221.2847 2.4434 0.0000 35258.5251 -52943.0693 308.9133 -88201.5944 -52765.6201 310.1800 -11997.7736 185.9351 454828.7713 -3.1143 2.4296 SMD 1327500 -18.4715 -8.68618 -5.52951 0 0 -164.491 PRESSURE: 1327500 -11299.7 -74.0315 165.525 -74.0315 -11320.4 134.71 131.781 140.864 -12936.7 GPRESSURE: 1327500 641.871 -95.8255 117.112 -44.8787 712.406 55.0872 108.616 -35.5944 -982.485 PRESSAVG: 1327500 622.938 -4.37471 27.8285 -4.37471 489.615 -68.217 1.66272 -60.7611 -1222.82 GPRESSAVG: 1327500 637.018 -1.6414 23.1432 -9.39033 482.936 -57.5298 10.2957 -71.0956 -1232.38 ENERGY: 1327500 6432.9637 12323.4071 5042.2436 256.8990 -113634.9269 1312.7157 3.5867 0.0000 35253.1227 -53009.9884 308.8659 -88263.1111 -52823.6765 309.9407 -11852.2644 123.9305 454532.0292 -36.7550 -37.4768 SMD 1327600 -18.6387 -8.26538 -5.41484 0 0 -172.528 PRESSURE: 1327600 -12047.4 80.952 134.509 80.952 -12104.2 143.656 97.7243 130.962 -13395.3 GPRESSURE: 1327600 559.151 -167.77 195.638 122.891 367.461 -133.077 144.333 -49.8811 -1273.26 PRESSAVG: 1327600 762.187 -40.6536 75.2152 -40.6536 555.354 -71.9334 41.9747 -76.4312 -1131.57 GPRESSAVG: 1327600 746.172 -37.8717 71.6738 -42.9823 563.636 -63.4708 43.4686 -59.0885 -1127.44 ENERGY: 1327600 6445.1401 12180.5678 5048.3189 256.8741 -113638.5190 1275.8361 3.6468 0.0000 35411.7115 -53016.4236 310.2554 -88428.1352 -52829.3951 310.0267 -12515.6642 -115.5494 455635.2774 61.9901 60.7899 SMD 1327700 -18.8536 -7.821 -5.194 0 0 -187.941 PRESSURE: 1327700 -12064.6 151.681 -155.553 151.681 -11690.4 77.6174 -179.485 59.8441 -13093.6 GPRESSURE: 1327700 287.83 138.033 -32.058 68.9005 494.218 68.0443 0.0655184 143.53 -1045.25 PRESSAVG: 1327700 659.436 -33.255 -44.438 -33.255 550.724 -138.064 -77.0411 -156.209 -1133.71 GPRESSAVG: 1327700 659.947 -40.4049 -40.1933 -30.45 546.093 -142.33 -83.2596 -160.206 -1132.49 ENERGY: 1327700 6487.0465 12183.4662 4988.9188 249.9378 -113316.3545 1142.8343 2.3207 0.0000 35224.5607 -53037.2696 308.6157 -88261.8302 -52852.5749 308.8498 -12282.8428 -87.7344 457474.1259 25.4851 24.5175 SMD 1327800 -18.8626 -7.85209 -5.20887 0 0 -186.977 PRESSURE: 1327800 -12073.8 455.837 -127.183 455.837 -12366.2 -198.861 -165.848 -213.809 -13906.1 GPRESSURE: 1327800 283.025 384.867 0.961755 294.961 -81.5383 -65.6717 -17.7849 37.8981 -1495.6 PRESSAVG: 1327800 525.134 50.8642 -3.76406 50.8642 510.246 0.342363 -35.5315 -15.199 -1019 GPRESSAVG: 1327800 525.615 58.4085 -11.3691 51.1647 502.664 3.39865 -31.9819 -23.0832 -1011.57 ENERGY: 1327800 6606.8574 12174.0079 5058.6478 249.1361 -113283.8657 1130.4753 4.4758 0.0000 35107.3911 -52952.8742 307.5891 -88060.2653 -52763.0176 310.1727 -12782.0500 -431.3695 456463.2637 5.4601 5.5681 SMD 1327900 -19.1401 -7.69231 -5.82307 0 0 -144.372 PRESSURE: 1327900 -12008.8 194.003 -225.005 194.003 -11961.4 163.757 -250.582 155.623 -13603.6 GPRESSURE: 1327900 214.19 41.204 -99.8919 210.548 256.434 227.19 -308.525 146.188 -1357.08 PRESSAVG: 1327900 584.47 -17.1363 -28.7243 -17.1363 553.067 34.117 -62.4448 22.1036 -1126.8 GPRESSAVG: 1327900 582.516 -15.2494 -19.7591 -20.0192 551.203 35.3744 -68.7981 29.5564 -1136.89 ENERGY: 1327900 6337.5277 12317.2279 5052.3263 241.2009 -113460.1729 1189.8848 1.7399 0.0000 35391.3641 -52928.9013 310.0771 -88320.2654 -52735.2935 309.0163 -12524.5967 -295.4844 457004.8059 3.5788 -1.0579 SMD 1328000 -19.0256 -7.69571 -5.79225 0 0 -146.583 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1328000 -11133.3 70.1893 112.32 70.1893 -11664.3 343.505 90.0965 331.428 -12930.4 GPRESSURE: 1328000 1055.23 111.218 201.868 -17.6257 776.862 395.268 35.7968 219.025 -761.901 PRESSAVG: 1328000 617.345 1.66432 59.886 1.66432 434.444 1.9008 35.114 -7.27219 -1086.41 GPRESSAVG: 1328000 613.582 3.71705 57.3719 1.11995 449.195 -5.18561 35.5414 -8.45167 -1083.08 TIMING: 1328000 CPU: 30891, 0.0234184/step Wall: 30891, 0.0234184/step, 30.3918 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1328000 6428.1042 12174.4850 5010.9917 243.3246 -113834.0020 1688.6769 1.3787 0.0000 35354.6860 -52932.3549 309.7558 -88287.0409 -52750.6186 310.1924 -11909.3121 356.7310 455557.7397 -11.5420 -6.7673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1328000 WRITING COORDINATES TO DCD FILE AT STEP 1328000 WRITING COORDINATES TO RESTART FILE AT STEP 1328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1328000 FINISHED WRITING RESTART VELOCITIES SMD 1328100 -18.9523 -7.71273 -5.96307 0 0 -134.785 PRESSURE: 1328100 -11835.9 -43.0163 -80.1155 -43.0163 -11857.4 216.193 -89.2344 205.45 -13577.1 GPRESSURE: 1328100 404.844 65.2014 75.1396 96.42 267.511 106.618 32.4225 264.092 -1261.44 PRESSAVG: 1328100 560.248 -6.56401 36.687 -6.56401 528.101 27.1965 20.6446 15.6558 -1139.97 GPRESSAVG: 1328100 566.097 -6.97211 38.3894 -9.6344 514.419 32.5558 21.9904 15.0952 -1140.63 ENERGY: 1328100 6416.6604 12199.7173 4999.3348 269.7066 -113309.0060 1260.8295 0.7359 0.0000 35198.1829 -52963.8385 308.3846 -88162.0215 -52773.5261 309.7114 -12423.4755 -196.3633 456515.8652 -17.2072 -20.0364 SMD 1328200 -18.8114 -7.75643 -5.96414 0 0 -134.779 PRESSURE: 1328200 -11721.4 -50.7251 -73.7566 -50.7251 -11516.2 -115.173 -84.7036 -128.934 -12914 GPRESSURE: 1328200 444.832 343.218 168.895 265.249 490.785 92.8172 214.173 -17.5045 -1107.81 PRESSAVG: 1328200 621.884 82.7809 -60.1589 82.7809 437.478 23.284 -67.9674 11.351 -1096.35 GPRESSAVG: 1328200 619.877 78.3023 -61.604 97.616 439.43 20.7531 -68.0925 18.1498 -1099.77 ENERGY: 1328200 6389.4626 12319.9820 5029.3137 247.0166 -113028.3838 1117.9291 1.1659 0.0000 34933.2649 -52990.2490 306.0635 -87923.5139 -52803.4512 308.9700 -12050.5211 -57.3985 455670.1969 -12.3304 -13.4872 LDB: ============= START OF LOAD BALANCING ============== 30940 LDB: ============== END OF LOAD BALANCING =============== 30940 SMD 1328300 -18.8117 -7.99946 -5.43003 0 0 -171.959 PRESSURE: 1328300 -12403.2 -15.8169 79.9613 -15.8169 -11694.2 441.366 70.1633 421.163 -13528.4 GPRESSURE: 1328300 154.604 161.055 26.8215 102.602 385.88 389.817 11.1934 136.178 -1486.78 PRESSAVG: 1328300 639.005 128.964 6.43382 128.964 621.356 8.39239 -2.51412 -5.04974 -1245 GPRESSAVG: 1328300 642.915 138.441 1.9624 119.422 625.985 9.42731 -9.91302 -8.27667 -1241.19 ENERGY: 1328300 6495.9821 12203.6100 4996.9858 248.0274 -113268.0705 991.2017 1.6916 0.0000 35371.5011 -52959.0708 309.9031 -88330.5719 -52767.8239 308.6677 -12541.9260 -315.4313 455448.7375 5.1203 9.2380 LDB: ============= START OF LOAD BALANCING ============== 30942.3 LDB: TIME 30942.3 LOAD: AVG 1.54543 MAX 1.60496 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26269 LDB: TIME 30942.3 LOAD: AVG 1.54543 MAX 1.60496 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26269 LDB: ============== END OF LOAD BALANCING =============== 30942.3 SMD 1328400 -19.2174 -7.83215 -5.68049 0 0 -154.627 PRESSURE: 1328400 -11378.4 7.14264 433.363 7.14264 -11107.8 -246.487 409.24 -260.431 -13080.6 GPRESSURE: 1328400 852.964 116.284 300.745 86.6331 981.532 -90.2155 355.425 -84.5534 -849.556 PRESSAVG: 1328400 507.343 93.6415 108.504 93.6415 575.852 85.9085 93.2154 66.8943 -1218.41 GPRESSAVG: 1328400 503.823 85.1285 104.046 89.2913 569.339 88.74 100.706 56.2968 -1214.79 ENERGY: 1328400 6458.0704 12207.8887 5022.7942 244.4987 -113442.3606 1350.5481 2.0326 0.0000 35174.3211 -52982.2068 308.1755 -88156.5279 -52794.7905 308.9338 -11855.6080 328.3137 454738.1452 -45.0723 -47.2080 SMD 1328500 -19.5062 -7.64121 -5.70632 0 0 -152.901 PRESSURE: 1328500 -11270.8 88.411 159.749 88.411 -11214.2 -324.434 127.747 -339.542 -13196.1 GPRESSURE: 1328500 928.517 -30.7847 223.606 2.76966 888.946 -211.619 205.705 -190.034 -1013.32 PRESSAVG: 1328500 622.498 103.152 169.725 103.152 576.408 60.7786 140.139 45.134 -1171.1 GPRESSAVG: 1328500 623.606 97.1476 175.504 101.223 588.017 55.1404 144.746 40.9335 -1174.47 ENERGY: 1328500 6313.4826 12134.2438 4988.9854 270.9508 -113710.8017 1456.4347 2.6127 0.0000 35591.1612 -52952.9304 311.8276 -88544.0917 -52755.3419 309.3592 -11893.6858 268.0474 455267.1163 9.2699 12.3832 SMD 1328600 -19.1395 -7.62288 -5.63944 0 0 -157.617 PRESSURE: 1328600 -11729.7 411.512 144.78 411.512 -11910.7 -33.5356 120.97 -46.7483 -12922.6 GPRESSURE: 1328600 580.121 220.636 65.5591 66.3796 454.962 -308.768 -96.0403 11.4805 -873.236 PRESSAVG: 1328600 595.574 49.3089 171.461 49.3089 503.565 64.2883 147.396 50.0205 -1170.86 GPRESSAVG: 1328600 601.424 55.0986 173.183 57.0624 497.66 59.8502 138.439 59.2792 -1164.79 ENERGY: 1328600 6423.4685 12290.9733 5023.5012 228.1978 -113491.6359 1393.2649 1.9868 0.0000 35252.8200 -52877.4235 308.8633 -88130.2435 -52695.1635 309.2667 -12187.6683 53.9491 456310.8305 -23.9068 -21.9025 SMD 1328700 -18.9458 -8.12919 -5.58968 0 0 -161.144 PRESSURE: 1328700 -12007.3 133.279 2.70481 133.279 -11604.4 -33.2799 -18.2038 -38.8889 -13453.3 GPRESSURE: 1328700 454.509 66.8532 113.599 188.867 728.168 -133.299 -115.576 -200.085 -1096.6 PRESSAVG: 1328700 620.365 72.6079 46.896 72.6079 587.276 32.2079 25.1536 20.579 -1165.97 GPRESSAVG: 1328700 623.624 66.4243 46.9862 79.4381 580.281 33.2303 29.2217 18.5568 -1163.43 ENERGY: 1328700 6445.1899 12190.8224 5029.1557 259.3093 -113504.8464 1338.3184 1.0912 0.0000 35346.9811 -52893.9784 309.6883 -88240.9595 -52708.6940 310.0249 -12355.0078 28.6932 457005.7501 13.8916 13.4906 SMD 1328800 -18.5035 -7.94286 -5.71068 0 0 -152.806 PRESSURE: 1328800 -12093.5 -212.231 100.101 -212.231 -11982.3 91.1562 88.8891 79.9088 -13253.5 GPRESSURE: 1328800 350.532 68.044 -19.2396 -206.527 234.675 -99.3738 119.728 -162.818 -916.278 PRESSAVG: 1328800 602.337 -42.2826 127.439 -42.2826 591.018 -7.72011 110.245 -16.7649 -1125.45 GPRESSAVG: 1328800 600.178 -27.1156 118.7 -56.1227 601.834 4.89281 117.123 -19.4732 -1137.22 ENERGY: 1328800 6401.9185 12208.6912 5024.2407 254.2480 -113462.4360 1381.6498 1.0508 0.0000 35330.9384 -52859.6987 309.5477 -88190.6372 -52677.2097 310.4522 -12443.1122 -110.3571 455870.9613 22.6355 21.5979 SMD 1328900 -18.6215 -7.94101 -5.76724 0 0 -148.946 PRESSURE: 1328900 -11512.7 -171.588 25.609 -171.588 -11620 320.411 16.2198 314.019 -13526.9 GPRESSURE: 1328900 966.772 -424.353 -29.6775 -207.333 443.146 312.633 97.2528 118.413 -1345.4 PRESSAVG: 1328900 699.925 -40.5178 45.2418 -40.5178 503.218 -12.0847 33.3934 -22.3507 -1207.64 GPRESSAVG: 1328900 698.053 -46.1411 52.1629 -48.7812 504.857 -11.946 26.7058 -20.7095 -1205.16 ENERGY: 1328900 6501.0171 12282.6733 4978.1066 238.5490 -113132.9525 1059.2188 0.6454 0.0000 35123.3091 -52949.4332 307.7286 -88072.7423 -52768.6140 309.6448 -12219.8763 21.5074 455696.3079 -1.5001 -0.7488 SMD 1329000 -18.8416 -7.98617 -5.63649 0 0 -158.1 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1329000 -11910.6 -141.805 74.7812 -141.805 -12054.3 -83.6602 69.6588 -99.7862 -13410.1 GPRESSURE: 1329000 533.527 17.4115 -16.5344 -130.966 320.204 82.6348 311.029 -20.3491 -1331.32 PRESSAVG: 1329000 692.972 -24.0446 126.775 -24.0446 385.429 -38.652 120.087 -49.1964 -1069.02 GPRESSAVG: 1329000 700.374 -28.5693 126.27 -12.2352 373.564 -41.995 116.838 -46.6671 -1072.17 TIMING: 1329000 CPU: 30914.2, 0.0232561/step Wall: 30914.2, 0.0232561/step, 30.1748 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1329000 6466.1771 12285.4674 5014.0168 252.5704 -113147.3527 1033.6242 1.2924 0.0000 35219.8336 -52874.3709 308.5743 -88094.2044 -52688.2652 309.6659 -12458.3400 -159.1952 455355.2526 3.1254 0.5885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1329000 WRITING COORDINATES TO DCD FILE AT STEP 1329000 WRITING COORDINATES TO RESTART FILE AT STEP 1329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1329000 FINISHED WRITING RESTART VELOCITIES SMD 1329100 -19.0099 -7.93654 -5.8236 0 0 -145.169 PRESSURE: 1329100 -10953.9 -508.615 -66.6159 -508.615 -11897.6 214.742 -65.3807 194.099 -13416.9 GPRESSURE: 1329100 1010.67 -467.13 -112.287 -330.751 517.143 122.816 -53.1654 -6.05758 -1362.37 PRESSAVG: 1329100 688.952 -152.68 87.5967 -152.68 455.961 1.34075 80.4597 -16.541 -1051.53 GPRESSAVG: 1329100 671.81 -151.342 93.943 -154.328 458.571 -2.08708 83.2139 -22.699 -1047.82 ENERGY: 1329100 6415.2773 12326.0213 4989.0873 255.1145 -113308.7132 1087.7979 2.2070 0.0000 35435.7095 -52797.4986 310.4656 -88233.2081 -52608.9297 309.9482 -12089.4650 55.1484 454946.7968 31.1262 27.5190 SMD 1329200 -19.4083 -7.89849 -5.58862 0 0 -161.565 PRESSURE: 1329200 -11034 186.3 283.579 186.3 -11119.9 318.715 292.67 298.559 -12754.9 GPRESSURE: 1329200 880.027 263.26 223.994 263.428 932.63 119.158 275.196 97.9472 -766.43 PRESSAVG: 1329200 657.597 -131.864 62.2878 -131.864 433.242 -42.7408 67.9327 -61.7309 -1147.71 GPRESSAVG: 1329200 663.363 -131.882 50.6175 -123.409 431.59 -37.6898 74.7309 -61.6367 -1142.43 ENERGY: 1329200 6344.2355 12229.7983 4993.0227 251.2944 -113355.9562 1228.5554 1.4622 0.0000 35385.7256 -52921.8619 310.0277 -88307.5875 -52730.1707 309.8590 -11636.2545 348.7424 454942.1810 -18.9562 -15.8262 SMD 1329300 -19.5034 -7.76394 -5.66018 0 0 -156.663 PRESSURE: 1329300 -11426.5 -116.956 176.514 -116.956 -12111.3 160.123 181.799 135.795 -13636.3 GPRESSURE: 1329300 554.545 -18.4457 162.705 -97.3089 72.6867 55.1355 98.1711 200.214 -1530.08 PRESSAVG: 1329300 785.481 32.0272 117.298 32.0272 302.088 9.42112 124.595 -12.0988 -1111.89 GPRESSAVG: 1329300 792.711 32.5183 126.327 29.3202 309.539 7.1643 123.797 -2.35704 -1118.34 ENERGY: 1329300 6378.0654 12224.3261 5040.5766 245.4262 -113489.5988 1273.8126 1.5697 0.0000 35359.3822 -52966.4400 309.7969 -88325.8221 -52780.7055 309.7294 -12391.3719 -300.9510 455212.4044 -8.1072 -5.3637 SMD 1329400 -19.7543 -8.08211 -5.50194 0 0 -167.727 PRESSURE: 1329400 -12274 -38.6599 -126.669 -38.6599 -12113.1 -138.167 -121.542 -162.624 -13573.1 GPRESSURE: 1329400 471.795 -83.9216 17.1712 120.57 273.179 -74.1811 32.864 27.9325 -1103.19 PRESSAVG: 1329400 705.506 40.5211 205.218 40.5211 375.353 -1.1167 208.555 -25.9469 -1047.36 GPRESSAVG: 1329400 708.854 40.4129 209.155 34.0884 375.069 -8.46186 194.131 -34.2364 -1039.5 ENERGY: 1329400 6505.4319 12217.3673 5003.9027 249.3349 -113419.5125 1153.4014 1.8329 0.0000 35367.5631 -52920.6783 309.8686 -88288.2414 -52740.3506 309.9219 -12653.4048 -119.4063 455658.7989 11.1679 14.8066 SMD 1329500 -19.9859 -7.701 -5.95266 0 0 -136.48 PRESSURE: 1329500 -11872.3 -131.608 635.136 -131.608 -12013 -224.421 644.296 -250.528 -12850.6 GPRESSURE: 1329500 563.307 -24.8584 359.715 -139.265 227.287 -108.459 445.904 41.5378 -477.982 PRESSAVG: 1329500 722.895 -27.5763 119.954 -27.5763 500.056 43.2608 127.503 19.6063 -1158.43 GPRESSAVG: 1329500 711.826 -26.4845 107.089 -24.7013 503.502 39.8505 139.569 30.3309 -1167.36 ENERGY: 1329500 6403.4657 12417.0655 4963.3166 245.7423 -113327.8715 1241.3836 3.7060 0.0000 35201.5160 -52851.6757 308.4138 -88053.1917 -52672.1565 309.5386 -12245.3175 104.2039 456409.6578 21.5072 15.9894 SMD 1329600 -19.401 -7.36716 -5.97905 0 0 -134.717 PRESSURE: 1329600 -11670.3 -156.367 134.198 -156.367 -11564 -115.19 158.782 -146.151 -12935.6 GPRESSURE: 1329600 603.931 80.8981 -72.119 0.765948 649.55 -43.8345 96.7279 176.089 -841.255 PRESSAVG: 1329600 581.632 66.3137 269.836 66.3137 518.445 103.701 286.524 72.3365 -1159.61 GPRESSAVG: 1329600 574.159 72.9317 267.384 69.2317 516.724 103.266 281.972 61.7717 -1159.63 ENERGY: 1329600 6501.0422 12313.1167 5025.3551 245.2623 -113445.0848 1301.9328 4.1298 0.0000 35263.0695 -52791.1764 308.9531 -88054.2459 -52607.7610 309.5640 -12056.6103 137.4085 456064.7803 -19.8430 -22.9169 SMD 1329700 -19.2396 -8.14656 -5.55506 0 0 -164.244 PRESSURE: 1329700 -12119.2 -63.984 602.144 -63.984 -11526.7 -156.764 619.3 -189.569 -13636.3 GPRESSURE: 1329700 101.882 -97.0109 597.727 -6.46561 361.409 194.562 240.362 137.394 -1302.23 PRESSAVG: 1329700 614.655 -56.876 176.538 -56.876 642.128 32.8789 199.21 1.00674 -1190.69 GPRESSAVG: 1329700 618.383 -59.5204 189.113 -67.674 645.635 36.7922 189.647 3.57112 -1195.17 ENERGY: 1329700 6426.0334 12285.6221 5002.2183 265.5988 -113445.4492 1307.1868 4.3514 0.0000 35325.6398 -52828.7985 309.5013 -88154.4383 -52642.0005 310.0510 -12427.3983 -279.6456 456874.5220 22.0310 22.9493 SMD 1329800 -19.197 -8.4705 -5.43872 0 0 -172.397 PRESSURE: 1329800 -12156.9 -370.543 498.164 -370.543 -11094.7 -248.765 499.019 -261.546 -13696.7 GPRESSURE: 1329800 29.3401 -222.895 438.212 -134.528 746.58 27.9661 119.655 -147.943 -1620.05 PRESSAVG: 1329800 570.737 -26.8282 189.519 -26.8282 763.536 46.8945 197.323 24.7762 -1263.12 GPRESSAVG: 1329800 576.162 -37.2302 184.378 -15.2097 760.242 52.4095 196.447 20.8422 -1262.45 ENERGY: 1329800 6484.4406 12394.0772 5013.8303 240.9201 -113393.0670 1273.4768 1.7379 0.0000 35151.5686 -52833.0155 307.9762 -87984.5841 -52645.7231 308.7453 -12316.1170 -281.3756 456179.4959 23.7187 24.6506 SMD 1329900 -18.7492 -8.80476 -5.59485 0 0 -161.619 PRESSURE: 1329900 -11470.5 -325.072 476.345 -325.072 -11343 -91.3771 480.38 -102.618 -13347.6 GPRESSURE: 1329900 615.193 -303.8 230.042 -241.169 861.434 7.58097 119.666 26.5929 -1348.58 PRESSAVG: 1329900 570.66 -4.69622 56.5106 -4.69622 682.445 0.728084 60.4192 -10.5868 -1219.85 GPRESSAVG: 1329900 565.264 7.76717 50.4306 -8.1434 680.412 -12.9549 69.2654 -4.7497 -1212.2 ENERGY: 1329900 6496.3999 12309.5721 4959.7012 239.2611 -113460.1794 1534.0907 2.1060 0.0000 35182.2856 -52736.7628 308.2453 -87919.0483 -52554.4285 310.4140 -12053.6966 42.6832 456879.0876 11.0847 11.1590 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1330000 -19.0106 -8.39098 -5.44162 0 0 -172.335 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1330000 -11730.1 419.164 436.35 419.164 -11855.6 57.2903 440.808 41.3915 -13252.9 GPRESSURE: 1330000 568.31 185.302 215.243 222.368 665.09 -157.443 243.994 -86.0929 -1279.48 PRESSAVG: 1330000 559.425 -77.8551 159.354 -77.8551 535.506 -47.9641 161.851 -62.0104 -1125.9 GPRESSAVG: 1330000 573.638 -91.1399 162.997 -75.7146 535.657 -37.4517 162.131 -55.5421 -1129.9 TIMING: 1330000 CPU: 30937.6, 0.0234062/step Wall: 30937.6, 0.0234062/step, 30.3631 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330000 6527.0087 12176.5043 5037.0797 252.0077 -113548.6320 1446.7583 2.7055 0.0000 35368.2386 -52738.3292 309.8745 -88106.5678 -52558.9775 309.9727 -12279.5495 -15.3599 456380.6506 -10.3239 -6.8668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1330000 WRITING COORDINATES TO DCD FILE AT STEP 1330000 WRITING COORDINATES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART VELOCITIES SMD 1330100 -19.3552 -7.46426 -5.51473 0 0 -167.324 PRESSURE: 1330100 -11360.8 12.1274 501.291 12.1274 -11974.8 -257.971 502.645 -267.1 -12767.9 GPRESSURE: 1330100 851.829 -28.7678 99.3289 20.8122 594.717 -73.6893 332.186 -126.947 -798.206 PRESSAVG: 1330100 558.774 -79.0359 188.357 -79.0359 511.509 -79.9752 192.933 -91.7905 -1132.93 GPRESSAVG: 1330100 550.992 -76.3612 192.256 -98.5306 514.822 -81.0819 186.843 -94.2795 -1133.49 ENERGY: 1330100 6425.4232 12238.4984 5023.4084 257.7633 -113303.1761 1237.4098 0.6130 0.0000 35285.4354 -52834.6247 309.1490 -88120.0601 -52651.5946 310.2211 -12034.5119 216.1134 456678.1025 -20.8815 -22.5597 SMD 1330200 -20.0388 -7.78312 -5.28617 0 0 -183.274 PRESSURE: 1330200 -12120.3 66.7674 353.941 66.7674 -12089.6 -315.693 354.316 -316.32 -13811.1 GPRESSURE: 1330200 401.204 6.605 390.464 -53.1909 117.442 -94.4715 377.571 -128.184 -1706.57 PRESSAVG: 1330200 559.706 -115.768 156.828 -115.768 507.366 33.5578 157.855 28.1717 -1082.13 GPRESSAVG: 1330200 548.855 -122.356 159.67 -101.998 500.489 34.5412 154.799 25.4276 -1075.48 ENERGY: 1330200 6441.9843 12265.2841 5037.0268 281.4610 -113366.9043 1255.3456 0.5919 0.0000 35225.6394 -52859.5712 308.6251 -88085.2106 -52673.7058 309.5742 -12673.6819 -395.9757 456189.3211 -5.0180 -8.7130 SMD 1330300 -19.911 -8.23155 -5.25983 0 0 -185.174 PRESSURE: 1330300 -11702 -112.004 116.846 -112.004 -10805.5 -2.60222 130.985 1.66909 -12907 GPRESSURE: 1330300 963.812 -178.499 154.068 -61.2937 1083.55 224.489 217.575 72.1372 -495.287 PRESSAVG: 1330300 539.605 -17.9994 132.325 -17.9994 516.137 2.04752 140.6 2.46051 -1109.66 GPRESSAVG: 1330300 547.822 -7.30034 132.112 -13.346 512.152 0.542019 147.879 4.12232 -1113.83 ENERGY: 1330300 6534.6837 12303.1674 5073.4228 252.8004 -113577.0887 1440.1860 1.1946 0.0000 35127.7490 -52843.8848 307.7675 -87971.6338 -52660.5838 309.8037 -11804.8390 517.3602 455127.7800 -17.9743 -17.9512 SMD 1330400 -19.9814 -8.1668 -5.5322 0 0 -166.319 PRESSURE: 1330400 -11761.5 89.8063 -147.128 89.8063 -11521.1 54.8765 -132.217 51.1444 -12750.8 GPRESSURE: 1330400 643.961 -49.1647 -94.5225 -68.1122 492.913 85.1096 -11.8289 91.5563 -704.851 PRESSAVG: 1330400 507.597 10.3925 64.1411 10.3925 586.384 -38.4958 83.3958 -39.0078 -1094.94 GPRESSAVG: 1330400 510.508 4.17618 62.7197 8.53958 599.066 -28.5516 82.5587 -46.2692 -1101.31 ENERGY: 1330400 6440.9773 12253.3952 4991.8826 253.6710 -113404.4167 1383.1678 1.2670 0.0000 35263.5610 -52816.4949 308.9574 -88080.0559 -52637.1288 309.2058 -12011.1191 144.0074 454978.3602 -0.3183 2.7547 SMD 1330500 -19.7572 -7.75331 -5.28507 0 0 -183.559 PRESSURE: 1330500 -12093.4 204.317 -175.784 204.317 -11214 -357.962 -171.678 -366.924 -12967.9 GPRESSURE: 1330500 266.99 -79.8483 44.6986 63.0658 799.055 -90.7293 -70.6897 -338.577 -936.953 PRESSAVG: 1330500 473.749 -71.7434 146.864 -71.7434 535.434 -21.6251 152.571 -27.5224 -1078.3 GPRESSAVG: 1330500 464.041 -77.1424 152.365 -71.7332 531.619 -29.6651 144.645 -22.2079 -1070.94 ENERGY: 1330500 6400.7855 12273.7310 5059.0957 257.6433 -113094.6185 1060.7345 1.1061 0.0000 35201.8465 -52839.6760 308.4167 -88041.5225 -52653.8351 309.8338 -12091.7870 43.0307 456210.4817 -23.0381 -25.0946 SMD 1330600 -19.5576 -8.07794 -5.22001 0 0 -188.149 PRESSURE: 1330600 -11489.7 -54.2805 363.085 -54.2805 -11466.9 183.846 367.684 183.294 -12851.4 GPRESSURE: 1330600 514.097 -27.8216 171.464 -54.7744 747.707 199.33 476.92 386.148 -985.434 PRESSAVG: 1330600 518.151 -27.0382 114.081 -27.0382 628.283 -36.8213 115.197 -43.6958 -1001.75 GPRESSAVG: 1330600 520.111 -19.6996 102.108 -22.4986 633.34 -35.2009 116.247 -52.0127 -1005.74 ENERGY: 1330600 6365.6475 12268.4632 4991.2356 250.7322 -113254.9213 1232.1221 0.6557 0.0000 35232.3345 -52913.7303 308.6838 -88146.0649 -52729.0787 309.8299 -11935.9916 92.1233 455939.1012 48.2296 49.2381 SMD 1330700 -19.9131 -8.37972 -5.62369 0 0 -160.171 PRESSURE: 1330700 -11769.3 230.653 258.036 230.653 -11868.7 287.717 263.262 282.225 -13116.3 GPRESSURE: 1330700 489.664 -79.2369 167.854 159.275 286.111 344.479 279.961 260.914 -1433.04 PRESSAVG: 1330700 423.938 20.0519 102.57 20.0519 543.743 120.126 112.855 117.465 -1013.32 GPRESSAVG: 1330700 431.884 28.1094 109.392 11.7268 542.234 125.864 119.753 125.022 -1023.08 ENERGY: 1330700 6472.7338 12209.3731 5024.3766 247.7294 -113400.8723 1223.4012 0.9823 0.0000 35368.3664 -52853.9094 309.8756 -88222.2759 -52664.6846 308.9569 -12251.4110 -219.0899 456432.4324 -15.2140 -16.3223 SMD 1330800 -19.7991 -8.34696 -5.5464 0 0 -165.61 PRESSURE: 1330800 -11527.9 239.942 -46.3318 239.942 -12346.2 -47.293 -36.8387 -48.4856 -13070.1 GPRESSURE: 1330800 536.804 -69.3669 -113.118 138.076 -3.00595 45.2171 -57.3206 -95.137 -1193.8 PRESSAVG: 1330800 584.366 18.7019 134.945 18.7019 586.405 59.9492 141.042 59.2155 -1125.91 GPRESSAVG: 1330800 589.372 15.3495 133.541 14.4166 583.44 46.3196 138.383 49.5797 -1118.12 ENERGY: 1330800 6348.9942 12341.9754 5003.4746 250.4052 -113344.7050 1277.7275 1.0393 0.0000 35272.6613 -52848.4276 309.0371 -88121.0889 -52660.2927 309.9266 -12314.7530 -219.9995 456295.4661 14.9553 18.2320 SMD 1330900 -19.719 -7.98626 -5.5541 0 0 -165.145 PRESSURE: 1330900 -11305.1 148.906 -66.9185 148.906 -11999.5 -63.2227 -71.9546 -68.0373 -13044.6 GPRESSURE: 1330900 987.669 -51.5802 110.434 -101.843 369.172 138.328 152.617 197.588 -875.405 PRESSAVG: 1330900 690.472 31.9086 10.6849 31.9086 455.083 -31.1777 13.4103 -35.9985 -1117.26 GPRESSAVG: 1330900 686.637 22.8231 15.4138 31.8857 449.075 -33.4953 9.47304 -31.5664 -1109.11 ENERGY: 1330900 6336.2145 12242.6286 5071.1873 269.3695 -113350.8817 1326.6748 0.3041 0.0000 35262.0469 -52842.4560 308.9441 -88104.5029 -52655.6665 309.4490 -12116.4118 160.4788 455641.0932 9.4312 8.8682 SMD 1331000 -19.3271 -7.85972 -5.71323 0 0 -154.158 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1331000 -11907.7 159.873 150.71 159.873 -11707.8 162.183 134.144 149.039 -13494 GPRESSURE: 1331000 410.544 308.668 104.343 134.665 550.937 189.406 222.569 167.646 -1201.81 PRESSAVG: 1331000 545.283 41.012 67.5642 41.012 513.601 -33.43 55.3753 -38.0592 -1042.22 GPRESSAVG: 1331000 541.887 52.9142 59.4707 42.5385 520.742 -36.9712 70.6779 -29.5356 -1041.94 TIMING: 1331000 CPU: 30960.9, 0.0232486/step Wall: 30960.9, 0.0232486/step, 30.1521 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1331000 6407.7912 12249.6646 5013.2357 240.7284 -113353.8488 1274.8642 1.3595 0.0000 35243.7942 -52922.4111 308.7842 -88166.2052 -52728.9847 309.1416 -12369.8578 -80.1105 456381.6907 5.5537 6.8960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1331000 WRITING COORDINATES TO DCD FILE AT STEP 1331000 WRITING COORDINATES TO RESTART FILE AT STEP 1331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1331000 FINISHED WRITING RESTART VELOCITIES SMD 1331100 -19.3805 -7.77878 -5.29757 0 0 -183.107 PRESSURE: 1331100 -11885.3 98.9003 177.108 98.9003 -11954.4 178.645 168.577 169.111 -13183.8 GPRESSURE: 1331100 425.434 123.984 68.5494 121.589 146.525 184.828 29.2774 59.8536 -1329.86 PRESSAVG: 1331100 543.266 53.8905 155.738 53.8905 484.394 76.9707 144.247 66.6537 -1033.04 GPRESSAVG: 1331100 547.727 58.1115 147.328 55.1937 480.956 86.1337 132.891 54.7413 -1037.66 ENERGY: 1331100 6517.2412 12202.2186 5013.0327 241.1031 -113227.2269 1175.6253 0.7737 0.0000 35159.3914 -52917.8408 308.0447 -88077.2321 -52738.9966 309.0096 -12341.1692 -252.6321 456564.8393 -1.7921 -2.9910 SMD 1331200 -19.446 -7.86117 -5.08961 0 0 -197.626 PRESSURE: 1331200 -11835.4 -111.24 -67.5842 -111.24 -11949.8 137.455 -67.8902 124.463 -13159 GPRESSURE: 1331200 432.463 -133.932 -29.9958 -204.623 264.899 245.457 79.6584 115.236 -1286.13 PRESSAVG: 1331200 586.75 129.874 53.4035 129.874 455.046 -22.7948 46.6406 -35.7509 -1038.12 GPRESSAVG: 1331200 584.647 121.448 58.6126 143.813 452.122 -25.5158 46.4501 -28.8764 -1040.39 ENERGY: 1331200 6431.6615 12185.4868 4974.3935 256.3524 -113274.0152 1137.3472 0.6644 0.0000 35216.0637 -53072.0458 308.5412 -88288.1094 -52891.9585 309.5224 -12314.7125 -196.2551 456463.1867 1.2271 -1.2054 SMD 1331300 -19.6051 -8.43777 -5.05222 0 0 -200.293 PRESSURE: 1331300 -11417.7 -131.973 -32.8157 -131.973 -11592.5 177.736 -37.6194 164.952 -13434.4 GPRESSURE: 1331300 886.047 -252.108 -98.8723 -210.761 417.429 87.3041 -55.1654 92.286 -1315.87 PRESSAVG: 1331300 597.528 -11.1327 184.494 -11.1327 545.647 21.1447 181.96 5.91862 -1103.73 GPRESSAVG: 1331300 599.2 -22.2897 186.141 -27.901 548.55 27.5005 181.205 10.2701 -1104.91 ENERGY: 1331300 6443.9608 12105.9898 4955.5630 230.0786 -113171.7426 1003.7022 0.8252 0.0000 35364.7705 -53066.8526 309.8441 -88431.6230 -52876.3485 309.4135 -12148.2008 -4.1304 455589.8864 13.1486 14.2809 SMD 1331400 -19.7032 -8.3728 -5.32778 0 0 -181.217 PRESSURE: 1331400 -11296.2 -196.394 225 -196.394 -11507.8 -164.785 213.333 -177.664 -13195.3 GPRESSURE: 1331400 904.455 -7.22105 155.649 13.3528 666.238 -123.908 173.834 -321.779 -1001.56 PRESSAVG: 1331400 712.602 7.95146 149.82 7.95146 549.512 155.153 143.006 141.747 -1182.39 GPRESSAVG: 1331400 716.268 22.2534 151.434 17.2119 544.425 150.945 147.758 134.349 -1177.16 ENERGY: 1331400 6446.2980 12375.9900 4911.1768 250.2088 -113376.0022 1283.3062 0.8526 0.0000 35046.0033 -53062.1664 307.0513 -88108.1697 -52877.2175 308.8777 -11999.7689 189.7111 454414.1701 26.5748 27.8430 SMD 1331500 -19.5498 -8.18574 -6.03111 0 0 -132.419 PRESSURE: 1331500 -11895.2 -231.977 -64.4955 -231.977 -11489.3 -473.49 -79.6068 -486.509 -13485.7 GPRESSURE: 1331500 572.616 -19.4191 86.0582 -168.927 554.653 -204.339 37.3977 -200.269 -1162.52 PRESSAVG: 1331500 563.515 24.1777 94.2465 24.1777 586.036 -76.992 83.1424 -89.9626 -1232.27 GPRESSAVG: 1331500 560.821 21.7355 97.1486 27.3653 597.948 -72.7537 70.2681 -91.3717 -1231.6 ENERGY: 1331500 6408.1305 12312.8273 4939.8689 254.0061 -113485.6799 1318.6609 1.4871 0.0000 35195.5471 -53055.1520 308.3615 -88250.6991 -52873.1793 308.5592 -12290.0448 -11.7504 455612.0667 -27.5727 -24.2761 SMD 1331600 -19.5146 -7.74105 -6.06104 0 0 -130.409 PRESSURE: 1331600 -11704 -46.0236 -140.837 -46.0236 -11662 -393.833 -150.734 -406.959 -13019.4 GPRESSURE: 1331600 779.537 -39.0855 -84.6465 29.7287 655.593 -70.1326 -79.8395 -241.468 -1067.02 PRESSAVG: 1331600 576.181 65.316 134.545 65.316 552.33 16.0466 123.065 1.84949 -1035 GPRESSAVG: 1331600 567.266 63.8401 125.682 58.2226 558.646 23.6147 132.454 -5.89805 -1034.98 ENERGY: 1331600 6348.8334 12233.0807 4969.2210 231.7920 -113376.3988 1151.3473 0.8466 0.0000 35279.7851 -53161.4927 309.0995 -88441.2778 -52975.3384 309.2864 -12128.4465 122.7041 456578.7046 31.1708 30.3097 SMD 1331700 -19.8229 -7.79563 -5.91408 0 0 -140.69 PRESSURE: 1331700 -12352 298.393 -378.436 298.393 -11853.1 -382.58 -377.882 -382.957 -13018.1 GPRESSURE: 1331700 379.797 170.326 -91.1209 212.223 558.976 -254.991 -183.87 -31.6049 -987.183 PRESSAVG: 1331700 523.481 75.0146 124.567 75.0146 546.457 -96.4968 122.43 -103.671 -1058.2 GPRESSAVG: 1331700 525.71 73.3571 126.097 76.1797 535.412 -110.037 120.786 -86.8023 -1060.01 ENERGY: 1331700 6465.6105 12291.3079 4986.7896 228.3309 -113555.2507 1301.9427 0.4004 0.0000 35138.0838 -53142.7849 307.8580 -88280.8687 -52958.2450 309.1822 -12407.7438 -16.1367 454880.0180 3.9137 0.3692 SMD 1331800 -20.1285 -8.34655 -5.84721 0 0 -145.405 PRESSURE: 1331800 -12046.4 221.741 148.687 221.741 -12301.1 71.8278 143.855 80.2291 -13405.5 GPRESSURE: 1331800 449.709 -95.1516 159.705 54.5627 286.083 76.3961 196.732 192.096 -1228.01 PRESSAVG: 1331800 555.307 46.1423 118.366 46.1423 572.696 24.6994 113.603 26.7413 -1185.41 GPRESSAVG: 1331800 559.262 51.1038 120.143 43.3935 571.299 27.1123 112.244 25.3356 -1185 ENERGY: 1331800 6409.9570 12224.1040 4996.7113 256.7422 -113369.6863 1317.5913 0.5390 0.0000 35094.4972 -53069.5442 307.4762 -88164.0415 -52879.7824 307.8086 -12584.3725 -164.0744 456316.3410 -19.1348 -18.1472 SMD 1331900 -20.3511 -8.07414 -5.9983 0 0 -134.977 PRESSURE: 1331900 -11507.9 21.7396 253.297 21.7396 -11692.1 -73.3153 255.812 -64.5949 -13985.7 GPRESSURE: 1331900 718.799 -121.891 190.718 14.3634 649.634 -110.784 301.823 68.4545 -1768.86 PRESSAVG: 1331900 543.833 12.7169 203.198 12.7169 526.673 25.2451 200.268 35.4128 -1086.57 GPRESSAVG: 1331900 543.567 3.86236 208.896 19.4235 517.607 21.6584 199.578 37.1263 -1088.47 ENERGY: 1331900 6439.2170 12185.5786 5005.8925 249.5940 -113385.7830 1195.8491 0.4587 0.0000 35256.1143 -53053.0789 308.8921 -88309.1932 -52866.0655 308.9499 -12395.2228 -133.4770 456297.7660 -5.3540 -9.0989 SMD 1332000 -20.061 -7.84211 -5.87404 0 0 -143.679 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1332000 -11593.5 -1.46669 572.453 -1.46669 -11442.1 -116.089 582.167 -114.789 -13638.1 GPRESSURE: 1332000 550.501 -167.506 393.842 97.42 373.509 -118.322 527.305 1.47404 -1453.56 PRESSAVG: 1332000 554.628 37.626 99.6315 37.626 709.816 -68.7121 108.495 -65.1501 -1310.57 GPRESSAVG: 1332000 551.769 47.3077 94.3404 44.1132 715.622 -73.731 107.245 -67.9442 -1310.95 TIMING: 1332000 CPU: 30984.2, 0.0233506/step Wall: 30984.2, 0.0233506/step, 30.278 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1332000 6444.8738 12219.8707 4991.6120 227.0123 -113425.0635 1246.6118 0.5827 0.0000 35222.1824 -53072.3177 308.5949 -88294.5001 -52884.2651 309.4336 -12224.5346 -176.5171 455854.0630 -15.3760 -14.5186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1332000 WRITING COORDINATES TO DCD FILE AT STEP 1332000 WRITING COORDINATES TO RESTART FILE AT STEP 1332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1332000 FINISHED WRITING RESTART VELOCITIES SMD 1332100 -19.6057 -7.82731 -6.06224 0 0 -130.673 PRESSURE: 1332100 -11341.2 15.0325 631.694 15.0325 -10929.4 46.8673 628.855 47.0987 -12950.1 GPRESSURE: 1332100 1039.19 -88.0565 578.877 -112.042 887.769 -130.218 565.178 105.93 -902.593 PRESSAVG: 1332100 608.529 -26.7709 271.774 -26.7709 660.766 62.8082 273.858 63.2049 -1351.85 GPRESSAVG: 1332100 619.134 -32.0592 267.38 -34.5729 656.209 71.8957 276.887 53.3144 -1346.04 ENERGY: 1332100 6363.5370 12196.2385 4998.3440 241.5449 -113529.6068 1424.8330 0.9213 0.0000 35349.2342 -52954.9539 309.7080 -88304.1880 -52772.3723 309.5532 -11740.2318 341.4559 455883.0062 -27.5184 -23.5670 SMD 1332200 -19.094 -7.75027 -5.85242 0 0 -145.321 PRESSURE: 1332200 -11787.5 -18.6682 300.26 -18.6682 -11920.8 149.921 286.901 166.779 -12778.5 GPRESSURE: 1332200 306.145 -93.237 233.462 -67.8529 169.556 57.4606 96.2678 -43.3695 -851.849 PRESSAVG: 1332200 635.718 -13.9798 216.246 -13.9798 552.712 76.3735 212.25 82.2435 -1167.39 GPRESSAVG: 1332200 627.777 -15.9691 227.459 -5.45089 559.447 75.4696 214.291 90.6564 -1176.32 ENERGY: 1332200 6489.1222 12194.6329 5054.6721 238.0684 -113036.8532 1024.5944 1.6474 0.0000 35184.2909 -52849.8249 308.2629 -88034.1158 -52666.1964 309.6157 -12162.2900 -125.3828 456950.5464 7.0142 3.6357 LDB: ============= START OF LOAD BALANCING ============== 31033.3 LDB: ============== END OF LOAD BALANCING =============== 31033.3 SMD 1332300 -18.9632 -7.66175 -5.97214 0 0 -137.073 PRESSURE: 1332300 -11793.8 -285.518 145.803 -285.518 -11629.9 348.434 127.471 364.118 -14112.4 GPRESSURE: 1332300 447.205 -1.25826 52.2893 -124.817 411.282 263.247 -79.8748 152.793 -1907.5 PRESSAVG: 1332300 632.268 -2.8733 92.9192 -2.8733 615.799 71.066 73.1299 89.076 -1203.97 GPRESSAVG: 1332300 631.031 8.08191 89.8651 1.3144 622.71 82.9454 73.9293 84.7769 -1202.9 ENERGY: 1332300 6462.5868 12248.3628 4997.9143 243.8902 -113149.1390 1040.8863 1.6088 0.0000 35315.7837 -52838.1060 309.4149 -88153.8897 -52652.8285 309.6604 -12512.0513 -349.6702 457188.1191 14.7000 16.9472 LDB: ============= START OF LOAD BALANCING ============== 31035.6 LDB: TIME 31035.6 LOAD: AVG 1.53948 MAX 1.62126 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25799 LDB: TIME 31035.6 LOAD: AVG 1.53948 MAX 1.61342 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25799 LDB: ============== END OF LOAD BALANCING =============== 31035.6 SMD 1332400 -18.8632 -7.94568 -6.30712 0 0 -113.868 PRESSURE: 1332400 -11730.5 42.0684 294.213 42.0684 -11872.6 254.503 274.765 269.917 -13446.5 GPRESSURE: 1332400 779.319 7.06082 235.343 146.834 527.129 107.94 277.208 237.61 -1177.53 PRESSAVG: 1332400 741.666 -82.4057 94.1777 -82.4057 590.345 110.38 73.4912 126.813 -1325.32 GPRESSAVG: 1332400 750.641 -85.9675 91.1069 -96.1128 581.4 90.9128 74.1564 129.337 -1316.89 ENERGY: 1332400 6400.2178 12264.8244 4946.4573 255.0518 -113456.6264 1500.5555 1.6410 0.0000 35266.3690 -52821.5096 308.9820 -88087.8786 -52630.7459 309.9788 -12349.8755 42.9735 456685.7046 2.2294 5.0498 SMD 1332500 -18.6699 -8.18326 -6.17712 0 0 -122.969 PRESSURE: 1332500 -11698.5 -97.8945 534.488 -97.8945 -11674.2 -48.5413 528.485 -33.2236 -13708.1 GPRESSURE: 1332500 484.696 -48.0876 252.689 55.8324 363.616 53.5263 435.503 30.69 -1444.49 PRESSAVG: 1332500 786.665 -1.40476 75.5113 -1.40476 577.409 156.207 64.3754 172.671 -1379.55 GPRESSAVG: 1332500 767.885 5.02588 77.6869 1.28068 581.372 167.708 60.3688 170.099 -1382.48 ENERGY: 1332500 6416.8082 12271.6896 4956.0647 242.2975 -112884.2021 1039.8238 0.8760 0.0000 35122.1210 -52834.5213 307.7182 -87956.6423 -52650.6624 309.5171 -12360.2837 -198.7252 456788.5310 -5.1579 -11.0737 SMD 1332600 -18.5341 -8.76968 -5.8019 0 0 -149.109 PRESSURE: 1332600 -11597.6 -286.269 182.591 -286.269 -11357.6 241.288 177.303 251.88 -13166 GPRESSURE: 1332600 929.874 -246.684 98.1985 -145.672 896.886 476.52 184.863 283.996 -925.748 PRESSAVG: 1332600 702.667 -38.4892 192.805 -38.4892 695.014 96.6859 188.434 107.608 -1358.38 GPRESSAVG: 1332600 709.969 -63.441 197.106 -32.5303 687.719 100.315 185.526 112.723 -1360.89 ENERGY: 1332600 6559.3747 12217.1262 5071.8312 267.7256 -113437.0569 1326.8777 1.4256 0.0000 35152.7321 -52839.9637 307.9864 -87992.6959 -52663.2459 309.5488 -12040.4025 300.3373 455319.9129 13.0999 12.2657 SMD 1332700 -18.6191 -8.08311 -5.94251 0 0 -139.409 PRESSURE: 1332700 -11692.6 -261.297 85.298 -261.297 -11930.8 150.089 81.8535 159.125 -13813.5 GPRESSURE: 1332700 267.678 -138.962 -13.3919 -192.548 156.304 188.619 45.2084 167.635 -1937.52 PRESSAVG: 1332700 645.127 20.3483 83.8105 20.3483 669.258 75.0558 77.8451 86.0481 -1281.8 GPRESSAVG: 1332700 644.207 31.9204 82.3073 10.9494 665.461 64.6561 83.1885 85.4612 -1282.79 ENERGY: 1332700 6557.0811 12238.8712 4998.7450 252.5253 -113180.3884 1055.6801 1.3792 0.0000 35303.2090 -52772.8976 309.3048 -88076.1067 -52593.5160 310.1208 -12478.9847 -504.5118 456092.3202 10.8633 8.9608 SMD 1332800 -19.2118 -7.56645 -5.69436 0 0 -156.719 PRESSURE: 1332800 -10923.6 292.397 302.981 292.397 -10845.7 -61.4535 298.647 -55.9604 -13266.6 GPRESSURE: 1332800 976.311 2.50967 88.2564 -38.5886 1034.21 70.151 154.617 78.64 -1196.62 PRESSAVG: 1332800 691.492 23.2576 133.052 23.2576 605.297 101.053 130.352 110.524 -1308.42 GPRESSAVG: 1332800 697.113 23.4696 144.99 21.1828 612.526 114.079 123.55 112.381 -1314.56 ENERGY: 1332800 6311.6664 12295.8231 5012.6895 268.8310 -113642.8298 1545.9113 0.8603 0.0000 35338.2854 -52868.7627 309.6121 -88207.0481 -52676.4389 310.2425 -11678.6236 271.2980 455316.7295 -3.8755 -1.6407 SMD 1332900 -19.3868 -7.54981 -5.52701 0 0 -168.416 PRESSURE: 1332900 -11110.2 108.106 180.383 108.106 -11761.2 137.482 179.348 143.548 -13463 GPRESSURE: 1332900 719.454 -80.2167 227.378 -15.4686 690.912 96.9269 228.605 132.157 -1114.49 PRESSAVG: 1332900 710.226 17.5152 247.039 17.5152 603.07 83.7433 244.678 87.6184 -1245.51 GPRESSAVG: 1332900 703.905 15.6809 235.758 19.1151 599.899 76.148 248.421 75.801 -1234.46 ENERGY: 1332900 6403.1265 12323.0571 4939.9434 252.1578 -113550.3493 1370.1761 0.7373 0.0000 35371.6188 -52889.5323 309.9041 -88261.1511 -52702.3752 310.8821 -12111.4432 98.6252 456155.8699 22.5938 23.1144 SMD 1333000 -19.5644 -7.97812 -5.69272 0 0 -156.972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1333000 -11263.7 41.444 405.93 41.444 -11299.7 106.642 402.298 120.513 -13231.1 GPRESSURE: 1333000 899.612 -9.92246 299.877 -58.815 468.441 43.9312 318.104 -5.32553 -1082 PRESSAVG: 1333000 708.512 26.6653 311.432 26.6653 509.218 75.0515 306.699 87.5947 -1280.82 GPRESSAVG: 1333000 709.38 31.0252 303.464 28.5587 509.247 65.342 309.254 88.2304 -1281.75 TIMING: 1333000 CPU: 31007.5, 0.0233342/step Wall: 31007.5, 0.0233342/step, 30.2502 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1333000 6428.4214 12260.7296 4928.6818 271.1526 -113523.8336 1335.0636 1.2186 0.0000 35418.6696 -52879.8964 310.3164 -88298.5660 -52692.3743 310.0860 -11931.4959 95.3502 456425.9808 -21.0299 -21.0413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1333000 WRITING COORDINATES TO DCD FILE AT STEP 1333000 WRITING COORDINATES TO RESTART FILE AT STEP 1333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1333000 FINISHED WRITING RESTART VELOCITIES SMD 1333100 -19.9147 -7.74173 -5.5754 0 0 -165.193 PRESSURE: 1333100 -11702.8 -52.6182 261.391 -52.6182 -11877.8 95.7682 254.348 110.231 -13715.1 GPRESSURE: 1333100 396.424 104.152 58.3726 70.4269 212.207 97.5663 -96.1857 214.446 -1711.95 PRESSAVG: 1333100 715.921 31.9637 280.121 31.9637 493.059 -65.6361 272.71 -51.6831 -1214.24 GPRESSAVG: 1333100 726.864 40.7074 283.565 41.3379 499.995 -56.901 278.029 -46.37 -1218.88 ENERGY: 1333100 6480.6954 12143.6775 4948.8185 255.1342 -113387.9299 1322.3810 1.1020 0.0000 35265.7659 -52970.3554 308.9767 -88236.1213 -52783.2492 310.1083 -12431.8780 -367.7721 457013.3185 -1.7530 2.6583 SMD 1333200 -19.8093 -8.19537 -5.61666 0 0 -162.396 PRESSURE: 1333200 -11794.7 91.0703 710.593 91.0703 -11758.9 -24.0425 710.164 -12.8403 -13647.7 GPRESSURE: 1333200 633.602 152.428 393.028 -94.9963 532.528 146.753 466.112 -59.6743 -1272.02 PRESSAVG: 1333200 728.839 36.9968 242.59 36.9968 538.635 -33.9404 239.62 -18.7685 -1193.4 GPRESSAVG: 1333200 718.693 20.6505 238.929 31.9338 537.808 -31.3586 242.803 -16.0398 -1190.58 ENERGY: 1333200 6435.3390 12270.2529 4986.3371 258.9008 -113684.4266 1481.9770 1.0794 0.0000 35350.3744 -52900.1659 309.7180 -88250.5403 -52714.3520 309.1618 -12400.4689 -35.2976 457221.6340 24.6908 21.9749 SMD 1333300 -19.2728 -8.03643 -5.89897 0 0 -142.851 PRESSURE: 1333300 -11717.1 -15.9298 349.621 -15.9298 -11606.3 -38.6662 344.487 -33.3936 -12937.3 GPRESSURE: 1333300 744.99 8.82961 339.302 119.842 719.136 -56.7026 219.518 48.1306 -814.678 PRESSAVG: 1333300 632.902 147.808 215.741 147.808 514.304 78.1261 212.276 86.7885 -1200.04 GPRESSAVG: 1333300 629.046 149.857 224.212 135.393 515.839 77.6485 199.666 84.134 -1201.76 ENERGY: 1333300 6485.7304 12306.5724 4930.9383 249.9784 -113419.0055 1348.4034 1.2696 0.0000 35225.2071 -52870.9060 308.6214 -88096.1131 -52690.4167 309.8516 -12086.8987 216.4827 456329.2712 -17.6119 -18.9592 SMD 1333400 -18.8865 -7.90948 -5.96065 0 0 -138.635 PRESSURE: 1333400 -11982.5 56.914 854.996 56.914 -11638.9 113.466 858.511 121.037 -13282.9 GPRESSURE: 1333400 287.624 28.9879 539.348 -18.2721 416.529 30.7973 452.868 56.5486 -1080.76 PRESSAVG: 1333400 597.99 102.498 188.59 102.498 508.348 -63.7888 189.144 -57.7361 -1114.76 GPRESSAVG: 1333400 594.683 112.013 189.44 101.652 506.925 -64.2771 186.843 -53.4906 -1112.5 ENERGY: 1333400 6491.5427 12255.1300 4974.2167 243.5529 -113072.1227 1010.0783 0.8828 0.0000 35176.0254 -52920.6939 308.1905 -88096.7193 -52736.3661 309.3028 -12301.4112 -125.5358 456556.6860 -2.8061 -3.6311 SMD 1333500 -18.4708 -7.99989 -6.02906 0 0 -133.951 PRESSURE: 1333500 -11198.5 54.2045 343.3 54.2045 -11589.6 -167.464 343.293 -167.653 -13069.5 GPRESSURE: 1333500 1102.99 -29.7258 19.5895 -123.701 758.607 -168.204 -13.7609 -127.181 -876.854 PRESSAVG: 1333500 613.58 28.2473 259.114 28.2473 420.81 -57.9754 265.166 -52.9975 -1063.05 GPRESSAVG: 1333500 625.26 29.4821 253.434 36.39 426.312 -60.8082 271.81 -52.8223 -1066.13 ENERGY: 1333500 6433.1710 12266.9326 4991.1841 250.4930 -113422.2147 1278.6316 2.2561 0.0000 35310.9605 -52888.5858 309.3727 -88199.5463 -52699.1170 309.4869 -11952.5207 328.2483 455119.1762 -9.5535 -4.8542 SMD 1333600 -18.3883 -8.20386 -5.88101 0 0 -144.307 PRESSURE: 1333600 -11923.1 30.5277 322.962 30.5277 -11442.9 -153.355 319.661 -163.875 -13055 GPRESSURE: 1333600 472.487 1.08817 143.03 -29.8599 781.596 -154.038 245.815 -49.6528 -757.627 PRESSAVG: 1333600 620.29 26.3186 76.1566 26.3186 482.215 -149.57 73.7184 -154.44 -1078.4 GPRESSAVG: 1333600 613.377 18.2042 77.9118 31.967 470.269 -149.522 70.3182 -157.028 -1074.34 ENERGY: 1333600 6465.6281 12242.1754 4952.6376 263.3210 -113477.8986 1425.8298 1.7269 0.0000 35232.1573 -52894.4223 308.6823 -88126.5797 -52708.8345 309.0297 -12140.3132 165.4852 454442.2578 8.0344 3.1036 SMD 1333700 -17.7 -8.66065 -5.67225 0 0 -158.881 PRESSURE: 1333700 -11907.8 -185.164 -227.28 -185.164 -11718.7 -154.533 -223.461 -168.842 -13014.2 GPRESSURE: 1333700 609.111 -34.1003 -52.7429 138.538 446.348 -93.6911 6.45949 -149.877 -898.816 PRESSAVG: 1333700 470.764 57.9782 93.6777 57.9782 479.174 -68.426 96.1806 -81.235 -1066.11 GPRESSAVG: 1333700 477.319 59.3279 105.612 53.8493 487.605 -69.2764 101.456 -77.4434 -1075.03 ENERGY: 1333700 6433.3972 12170.4986 5010.7333 262.2279 -113265.5111 1216.1356 1.2629 0.0000 35247.3549 -52923.9006 308.8154 -88171.2556 -52742.5476 309.6941 -12213.5547 52.2145 455984.8414 -38.7254 -36.7013 SMD 1333800 -17.8239 -8.1107 -5.96242 0 0 -138.79 PRESSURE: 1333800 -11429.7 -227.181 187.733 -227.181 -11523 -172.749 178.155 -177.787 -12879.9 GPRESSURE: 1333800 887.798 46.4318 203.374 -114.158 702.489 -114.346 290.946 208.265 -804.978 PRESSAVG: 1333800 635.392 -33.1729 59.221 -33.1729 397.38 -12.289 55.3341 -21.5348 -966.648 GPRESSAVG: 1333800 633.674 -21.6258 43.789 -33.7644 392.61 -8.75856 69.5875 -21.9142 -966.105 ENERGY: 1333800 6408.1593 12298.1220 5016.5658 236.4957 -113107.7974 1177.2892 0.9518 0.0000 35116.9205 -52853.2931 307.6726 -87970.2136 -52671.0086 309.1820 -11944.1884 261.7694 455781.9478 22.0413 20.0598 SMD 1333900 -18.5569 -7.7459 -5.98036 0 0 -137.613 PRESSURE: 1333900 -11703 -202.055 -121.883 -202.055 -11745.5 193.108 -136.926 193.619 -12825.5 GPRESSURE: 1333900 657.354 -238.12 25.4648 -186.03 459.13 78.407 -140.97 -6.88972 -804.4 PRESSAVG: 1333900 498.559 21.1363 166.659 21.1363 394.962 -39.4601 156.17 -42.632 -958.288 GPRESSAVG: 1333900 496.863 18.259 175.754 17.8614 397.464 -45.5136 141.371 -52.0543 -956.907 ENERGY: 1333900 6438.4459 12257.8685 4970.9523 214.7931 -113157.9458 1242.4704 1.6910 0.0000 35192.2262 -52839.4985 308.3324 -88031.7247 -52652.5957 308.8834 -12091.3263 104.0280 454344.2339 -21.5890 -20.8601 SMD 1334000 -19.0587 -7.50953 -5.64247 0 0 -161.159 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1334000 -11712.8 -332.625 70.9226 -332.625 -12027.1 207.327 51.3124 204.863 -13162.8 GPRESSURE: 1334000 617.931 -309.452 -56.0897 -235.743 182.241 6.56861 54.3328 169.177 -1205.2 PRESSAVG: 1334000 666.777 -101.283 146.907 -101.283 344.093 94.2529 130.238 91.9813 -1009.06 GPRESSAVG: 1334000 664.877 -114.052 151.188 -98.0844 344.09 86.7882 127.436 94.6376 -1005.84 TIMING: 1334000 CPU: 31030.8, 0.0232937/step Wall: 31030.8, 0.0232937/step, 30.1912 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1334000 6455.9350 12381.8897 5049.4429 226.0311 -113220.7829 1006.7856 1.3507 0.0000 35205.4126 -52893.9353 308.4479 -88099.3479 -52704.4299 309.5987 -12300.8816 -135.0097 453447.6016 0.6019 1.0432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1334000 WRITING COORDINATES TO DCD FILE AT STEP 1334000 WRITING COORDINATES TO RESTART FILE AT STEP 1334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1334000 FINISHED WRITING RESTART VELOCITIES SMD 1334100 -19.4303 -7.69281 -5.40337 0 0 -177.841 PRESSURE: 1334100 -11554 40.0575 -79.2708 40.0575 -11370.6 49.4212 -79.5317 56.4707 -13097 GPRESSURE: 1334100 667.937 60.5798 -16.9338 13.2145 834.737 53.2446 54.0446 19.83 -913.558 PRESSAVG: 1334100 520.835 -38.376 112.351 -38.376 374.754 2.09705 98.7762 5.23983 -912.601 GPRESSAVG: 1334100 525.312 -36.5083 103.035 -42.834 370.02 12.6358 102.476 21.8836 -913.868 ENERGY: 1334100 6312.1660 12262.1089 5034.5343 255.1155 -113356.5535 1230.6485 0.4972 0.0000 35382.0314 -52879.4516 309.9954 -88261.4830 -52684.9675 310.2385 -12007.1911 196.3719 454244.3020 -5.6708 -6.1785 SMD 1334200 -19.5614 -7.86073 -5.3698 0 0 -180.242 PRESSURE: 1334200 -11396.4 -252.42 -67.3832 -252.42 -11526.6 -314.332 -61.4284 -326.125 -12624.1 GPRESSURE: 1334200 744.987 -57.2003 51.75 14.9801 767.134 -6.09805 -59.0973 -136.066 -651.434 PRESSAVG: 1334200 675.331 13.1257 50.1884 13.1257 355.789 20.0959 55.0195 21.3782 -1034.2 GPRESSAVG: 1334200 673.484 20.7339 60.9747 10.0677 364.679 30.6339 57.3941 6.77081 -1038.06 ENERGY: 1334200 6422.7738 12332.7470 5003.1703 247.5973 -113442.7659 1317.3443 1.4117 0.0000 35295.6852 -52822.0362 309.2388 -88117.7215 -52631.7955 309.8418 -11849.0408 286.8958 454738.5788 -1.0282 0.0336 SMD 1334300 -19.7283 -8.01495 -5.62747 0 0 -162.409 PRESSURE: 1334300 -11728.6 -270.842 -47.5054 -270.842 -11816.3 -154.713 -44.0644 -165.205 -13248.8 GPRESSURE: 1334300 618.32 -78.2563 3.96204 -67.0089 386.46 38.9659 24.7004 -192.435 -1141.66 PRESSAVG: 1334300 720.749 -89.0946 11.6452 -89.0946 422.714 5.11193 16.1947 -8.19843 -1189.6 GPRESSAVG: 1334300 724.269 -75.5577 3.74927 -75.8549 423.053 -6.36048 11.0599 -3.62355 -1181.03 ENERGY: 1334300 6451.7301 12238.4486 5009.0292 247.4588 -113442.8128 1267.2407 1.2381 0.0000 35290.0687 -52937.5986 309.1896 -88227.6673 -52752.7122 309.7287 -12264.5564 -45.6279 454544.2845 -15.3804 -11.2359 SMD 1334400 -19.2863 -8.39073 -6.0922 0 0 -130.19 PRESSURE: 1334400 -11651.6 160.241 -263.813 160.241 -11766.9 -103.012 -255.732 -110.966 -13516.9 GPRESSURE: 1334400 478.789 72.5344 -38.3477 -56.3977 255.427 39.4388 -155.73 -210.167 -1510.05 PRESSAVG: 1334400 645.555 57.0033 27.896 57.0033 508.775 -108.557 36.2917 -116.469 -1101.3 GPRESSAVG: 1334400 643.669 46.0274 32.1815 54.0195 511.051 -108.139 43.9693 -120.835 -1110.37 ENERGY: 1334400 6447.3726 12326.2350 5048.6029 262.1476 -113442.7808 1060.0970 0.5241 0.0000 35383.3259 -52914.4758 310.0067 -88297.8017 -52731.4073 310.4677 -12311.7853 -258.6115 455042.3554 17.6776 14.7835 SMD 1334500 -19.4486 -8.3568 -6.13376 0 0 -127.372 PRESSURE: 1334500 -11631.3 -271.61 -115.509 -271.61 -12297.3 10.7169 -109.969 -8.493 -13574.4 GPRESSURE: 1334500 547.343 -176.333 44.5228 -206.58 19.5909 11.1065 128.639 115.194 -1462.02 PRESSAVG: 1334500 680.08 -23.9631 110.466 -23.9631 455.486 -22.5064 117.307 -35.0769 -1091.38 GPRESSAVG: 1334500 678.737 -18.155 102.648 -26.6148 458.172 -12.2314 110.191 -34.0279 -1089.37 ENERGY: 1334500 6458.6198 12222.1365 5025.2385 242.0761 -113074.1112 1046.3620 1.4010 0.0000 35220.7159 -52857.5615 308.5820 -88078.2774 -52668.9358 310.4750 -12500.9960 -298.3618 454906.2093 14.7284 15.8479 SMD 1334600 -19.9619 -7.95325 -5.66448 0 0 -160.046 PRESSURE: 1334600 -11644.2 -217.561 -42.899 -217.561 -11418.4 225.575 -43.2496 214.847 -12536.8 GPRESSURE: 1334600 820.588 -60.6485 -60.1033 -310.196 672.772 193.408 72.3541 99.2841 -434.771 PRESSAVG: 1334600 568.84 5.76666 77.1707 5.76666 500.475 -8.76007 79.342 -22.9725 -1031.17 GPRESSAVG: 1334600 569.063 6.69682 75.3881 1.29586 492.744 -5.37659 81.1056 -20.9161 -1022.41 ENERGY: 1334600 6326.2352 12263.7178 5029.2792 233.8400 -113623.0703 1439.1520 0.7679 0.0000 35370.2100 -52959.8682 309.8918 -88330.0781 -52772.9448 310.5070 -11866.4839 352.8629 454271.3789 12.7166 13.1308 SMD 1334700 -19.6472 -8.39992 -5.2377 0 0 -189.768 PRESSURE: 1334700 -11479.2 -265.033 -112.434 -265.033 -12566 -12.2898 -111.751 -31.1173 -13595.3 GPRESSURE: 1334700 673.054 64.6974 35.5334 -224.264 -131.023 -38.6403 -68.7034 -72.6872 -1161.2 PRESSAVG: 1334700 604.871 21.1885 128.367 21.1885 423.967 -9.29498 129.223 -22.7465 -1010.81 GPRESSAVG: 1334700 600.263 22.0102 126.362 15.3251 425.352 -23.5496 132.994 -20.7731 -1011.56 ENERGY: 1334700 6453.0596 12141.5133 5064.4261 251.6487 -113363.5269 1147.0241 1.5496 0.0000 35450.8445 -52853.4611 310.5983 -88304.3056 -52666.8113 309.8805 -12546.8410 -206.3894 454466.5290 6.0108 4.6852 SMD 1334800 -19.1248 -7.91862 -5.11526 0 0 -198.345 PRESSURE: 1334800 -11504.9 151.018 -295.695 151.018 -11821 399.247 -290.614 382.561 -13861 GPRESSURE: 1334800 599.925 188.252 -124.32 60.1079 415.258 367.996 -34.5711 241.266 -1385.68 PRESSAVG: 1334800 641.92 58.0655 22.7802 58.0655 604.49 -38.8666 26.9552 -55.9264 -1276.37 GPRESSAVG: 1334800 641.641 52.3461 30.3594 59.5402 599.213 -36.1996 32.2484 -61.3296 -1280.53 ENERGY: 1334800 6453.7491 12277.4863 4958.4829 238.2122 -113118.6846 1122.0325 0.8793 0.0000 35235.5972 -52832.2451 308.7124 -88067.8423 -52648.9611 309.9992 -12395.6620 -123.5001 455114.9679 -9.9866 -13.2252 SMD 1334900 -18.9739 -7.36708 -5.29166 0 0 -186.158 PRESSURE: 1334900 -11398.8 -36.5756 -64.1666 -36.5756 -11569.1 36.0498 -59.62 22.6628 -13420.7 GPRESSURE: 1334900 520.831 16.5325 -54.791 10.0309 605.333 -107.904 -95.1657 -41.3632 -1376.2 PRESSAVG: 1334900 636.881 32.3369 66.7944 32.3369 445.537 152.922 71.447 136.888 -1095.26 GPRESSAVG: 1334900 634.046 29.8303 65.6724 26.1495 446.789 154.775 54.1859 141.698 -1093.84 ENERGY: 1334900 6407.6299 12328.3709 5011.7254 252.9001 -112936.4593 1045.7423 0.9749 0.0000 35157.1433 -52731.9726 308.0250 -87889.1159 -52543.5987 310.1817 -12129.5512 -83.3467 454811.6931 -4.2821 -4.3348 SMD 1335000 -18.9512 -7.28938 -5.44583 0 0 -175.516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1335000 -11477.9 59.9321 187.132 59.9321 -11592.1 221.565 195.218 199.217 -12632.1 GPRESSURE: 1335000 461.096 111.66 15.652 17.976 676.562 -10.7356 155.786 93.4981 -504.532 PRESSAVG: 1335000 508.416 -6.13484 75.3913 -6.13484 518.531 103.314 79.8808 86.2622 -1008.46 GPRESSAVG: 1335000 515.159 0.614884 72.6449 -7.07797 521.602 108.152 84.6657 82.2174 -1012.96 TIMING: 1335000 CPU: 31054.1, 0.0232816/step Wall: 31054.1, 0.0232816/step, 30.1691 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1335000 6480.8773 12254.2590 5016.3405 247.9307 -113324.3484 1045.8426 1.4535 0.0000 35521.5424 -52756.1023 311.2177 -88277.6447 -52563.3926 310.3546 -11900.6991 211.0423 454735.4641 6.1623 7.9338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1335000 WRITING COORDINATES TO DCD FILE AT STEP 1335000 WRITING COORDINATES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART VELOCITIES SMD 1335100 -19.8828 -7.39617 -5.45698 0 0 -174.811 PRESSURE: 1335100 -11259.1 92.8023 158.464 92.8023 -11622.1 8.73248 165.413 -6.76735 -12764.3 GPRESSURE: 1335100 684.694 -193.592 153.1 -60.489 647.083 204.165 43.1419 -86.6591 -819.069 PRESSAVG: 1335100 538.689 1.68563 180.735 1.68563 511.053 68.3557 187.264 49.3076 -1150.47 GPRESSAVG: 1335100 534.446 -2.04209 188.561 14.6892 509.464 69.5764 197.015 42.4118 -1144.54 ENERGY: 1335100 6368.5253 12306.1836 4986.3856 258.6197 -113320.8914 1329.0227 0.7494 0.0000 35336.4107 -52734.9944 309.5957 -88071.4051 -52550.7003 310.2950 -11881.8348 170.9027 456035.5879 -33.5758 -33.5429 SMD 1335200 -20.1073 -8.19793 -5.31806 0 0 -184.532 PRESSURE: 1335200 -11601.7 57.0865 246.549 57.0865 -11533.1 -38.2232 249.13 -61.7567 -12990.5 GPRESSURE: 1335200 743.043 -52.4869 -29.8564 53.2492 535.385 16.6925 176.009 -94.0748 -1095.43 PRESSAVG: 1335200 559 -37.5163 190.89 -37.5163 498.305 132.866 198.052 110.652 -1145.3 GPRESSAVG: 1335200 562.41 -33.3604 182.123 -36.9506 497.794 127.258 193.393 106.243 -1143.54 ENERGY: 1335200 6390.2989 12252.6858 5015.4589 250.0105 -113739.6410 1432.9870 1.4841 0.0000 35623.0215 -52773.6943 312.1068 -88396.7158 -52584.4262 310.7347 -12041.7678 60.9977 455164.1179 -29.3322 -27.7777 SMD 1335300 -20.2309 -8.2749 -5.71623 0 0 -156.937 PRESSURE: 1335300 -11984.4 -113.1 244.489 -113.1 -11915.3 236.336 251.837 229.078 -13650.8 GPRESSURE: 1335300 345.565 -55.8639 278.398 151.121 295.094 118.548 168.93 248.228 -1505 PRESSAVG: 1335300 651.028 -0.33112 102.141 -0.33112 581.989 52.0615 108.066 38.3941 -1155.23 GPRESSAVG: 1335300 652.311 -7.51209 107.93 -5.76737 584.5 51.5192 107.823 45.399 -1154.29 ENERGY: 1335300 6424.0093 12381.2702 4952.2844 215.0392 -113390.9306 1115.7751 0.3239 0.0000 35531.6747 -52770.5538 311.3064 -88302.2285 -52576.0851 311.1214 -12516.8428 -288.1125 455784.5435 25.9281 27.5058 SMD 1335400 -19.856 -7.88341 -5.61946 0 0 -163.73 PRESSURE: 1335400 -12079.2 340.359 46.3648 340.359 -12114.6 110.886 53.9274 108.666 -13723.2 GPRESSURE: 1335400 238.551 355.334 245.38 307.469 275.759 292.183 157.861 134.81 -1317.19 PRESSAVG: 1335400 560.594 36.8344 139.717 36.8344 620.724 114.273 146.599 108.088 -1094.42 GPRESSAVG: 1335400 559.616 48.7853 126.422 34.2632 618.241 112.393 157.223 102.47 -1098.99 ENERGY: 1335400 6345.6270 12359.7199 5004.6515 249.9616 -113419.9139 1132.3496 0.8761 0.0000 35529.2080 -52797.5201 311.2848 -88326.7281 -52603.5398 310.5957 -12639.0109 -267.6273 455103.0989 28.9654 26.2899 SMD 1335500 -19.3584 -8.00908 -5.36963 0 0 -181.158 PRESSURE: 1335500 -11981.7 115.143 425.135 115.143 -11640 -203.832 435.994 -209.496 -13410.1 GPRESSURE: 1335500 242.743 -93.4161 341.189 12.3502 637.456 -123.486 590.872 -93.9376 -1141.42 PRESSAVG: 1335500 572.012 68.8824 45.5922 68.8824 564.4 10.3374 54.2768 6.90144 -1259.71 GPRESSAVG: 1335500 572.299 64.7987 54.4866 76.814 562.401 10.2942 39.9548 9.16095 -1259.48 ENERGY: 1335500 6567.7283 12392.3005 5033.6694 241.5161 -113413.6696 1202.5726 0.3304 0.0000 35140.5307 -52835.0215 307.8795 -87975.5523 -52653.8116 310.6235 -12343.9468 -87.0735 455030.0738 -41.0984 -41.5951 SMD 1335600 -18.6377 -8.12481 -5.22224 0 0 -191.468 PRESSURE: 1335600 -11840.3 405.484 -37.1841 405.484 -12134.6 204.496 -31.169 203.968 -13590.9 GPRESSURE: 1335600 264.898 15.7382 107.958 111.859 144.85 102.435 34.4853 92.5621 -1343.39 PRESSAVG: 1335600 631.106 47.2271 106.021 47.2271 440.568 102.604 113.686 98.8435 -1075.32 GPRESSAVG: 1335600 629.199 48.732 105.315 35.7206 445.157 98.6201 107.889 101.403 -1075.51 ENERGY: 1335600 6526.7228 12304.5564 5023.6593 253.5502 -113234.6402 1064.8372 0.1241 0.0000 35259.5313 -52801.6589 308.9221 -88061.1903 -52621.9103 309.5846 -12521.9589 -311.2133 455559.0386 -1.2161 -0.3854 SMD 1335700 -18.643 -8.23925 -4.92693 0 0 -212.055 PRESSURE: 1335700 -11154.3 -85.6868 18.7443 -85.6868 -11997.2 518.634 15.5696 517.351 -13513.7 GPRESSURE: 1335700 988.317 -25.8128 122.169 -136.701 364.48 377.572 -61.8731 463.676 -1154.38 PRESSAVG: 1335700 775.82 -42.3527 26.0076 -42.3527 336.161 115.373 28.7461 116.187 -1160.29 GPRESSAVG: 1335700 775.993 -52.0864 29.9688 -38.5443 337.518 112.769 39.1678 112.6 -1167.07 ENERGY: 1335700 6410.1121 12330.7666 5009.0180 243.3409 -113284.9565 1304.7519 0.3658 0.0000 35183.6301 -52802.9712 308.2571 -87986.6013 -52617.9230 310.4068 -12221.7419 66.1399 454827.8751 -16.1037 -17.8532 SMD 1335800 -18.8913 -8.28371 -5.22774 0 0 -191.224 PRESSURE: 1335800 -11036.9 -387.031 113.121 -387.031 -11800.8 251.561 122.448 242.545 -13231.8 GPRESSURE: 1335800 974.879 -217.739 -70.5332 -214.155 577.602 310.4 100.066 201.835 -976.913 PRESSAVG: 1335800 687.349 -73.7567 13.7404 -73.7567 404.342 171.966 13.6011 164.864 -1057.08 GPRESSAVG: 1335800 683.482 -71.5076 9.6543 -58.0462 399.289 180.534 19.3376 168.728 -1048.36 ENERGY: 1335800 6416.0276 12211.9477 5064.0963 261.3584 -113490.5342 1356.5020 0.5032 0.0000 35372.1136 -52807.9852 309.9085 -88180.0988 -52620.8117 310.5877 -12023.1818 191.8558 454602.6184 11.5352 11.4707 SMD 1335900 -19.7265 -7.91553 -5.9122 0 0 -143.738 PRESSURE: 1335900 -11544.9 336.346 92.8762 336.346 -11894.5 -70.1415 102.219 -77.3251 -13203.8 GPRESSURE: 1335900 725.623 131.38 125.196 164.077 279.11 17.8254 -15.4524 -44.6454 -1100.3 PRESSAVG: 1335900 657.07 -34.8369 15.9981 -34.8369 439.516 140.842 26.036 134.87 -1155.46 GPRESSAVG: 1335900 663.457 -38.1503 24.9897 -37.3449 438.725 144.247 24.1728 125.091 -1155.37 ENERGY: 1335900 6500.0261 12310.8105 4989.6201 250.3750 -113287.1432 1028.4574 0.5713 0.0000 35399.5253 -52807.7576 310.1486 -88207.2828 -52623.9033 310.6690 -12214.3864 -31.8540 455574.5919 -19.6243 -17.7293 SMD 1336000 -20.3636 -8.40347 -6.04934 0 0 -134.279 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1336000 -11262.8 -117.217 -141.387 -117.217 -11825.3 232.022 -133.498 229.524 -13240.7 GPRESSURE: 1336000 993.591 40.573 -1.5301 18.4139 505.235 227.416 14.4981 89.6383 -954.398 PRESSAVG: 1336000 745.127 87.1513 158.373 87.1513 411.144 78.1505 168.587 72.4252 -1239.49 GPRESSAVG: 1336000 739.912 92.8357 150.102 77.3415 417.134 72.0354 159.278 79.9097 -1240.43 TIMING: 1336000 CPU: 31077.4, 0.0233097/step Wall: 31077.4, 0.0233097/step, 30.1991 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1336000 6432.7112 12303.9380 5023.2548 243.2337 -113604.0753 1328.2548 0.8978 0.0000 35534.0235 -52737.7615 311.3270 -88271.7850 -52545.2489 310.6822 -12109.5773 181.4759 454606.4192 -27.7400 -27.7962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1336000 WRITING COORDINATES TO DCD FILE AT STEP 1336000 WRITING COORDINATES TO RESTART FILE AT STEP 1336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1336000 FINISHED WRITING RESTART VELOCITIES SMD 1336100 -20.3798 -8.5499 -6.30753 0 0 -116.41 PRESSURE: 1336100 -11856.5 213.302 -371.082 213.302 -11813 146.261 -355.918 141.376 -13809.3 GPRESSURE: 1336100 488.334 94.5926 -340.014 248.159 167.136 174.353 -99.2527 87.4034 -1642.44 PRESSAVG: 1336100 756.41 30.9459 72.1238 30.9459 533.792 -16.5325 82.3851 -20.0838 -1227.9 GPRESSAVG: 1336100 757.64 32.4271 64.5373 38.1562 531.197 -20.9229 89.5854 -9.99525 -1232.64 ENERGY: 1336100 6490.8309 12292.4816 5042.2948 246.2236 -113101.6415 867.3832 0.9251 0.0000 35414.8507 -52746.6517 310.2829 -88161.5024 -52549.7515 310.9428 -12492.9268 -328.9898 456145.5705 20.7667 18.7327 SMD 1336200 -20.152 -8.44096 -6.20016 0 0 -123.939 PRESSURE: 1336200 -11243.1 -1.19832 6.78298 -1.19832 -11473.2 -277.441 17.1767 -285.636 -13645.9 GPRESSURE: 1336200 628.658 -108.784 90.1997 -94.1754 566.917 -8.99375 62.369 -120.092 -1452.93 PRESSAVG: 1336200 822.906 21.5727 129.815 21.5727 477.263 100.625 142.76 97.4836 -1281.83 GPRESSAVG: 1336200 818.003 17.5096 135.175 22.6098 482.992 108.411 147.59 89.9113 -1278.72 ENERGY: 1336200 6359.8891 12323.2076 5008.8592 263.4111 -113420.9056 1225.2830 0.7282 0.0000 35508.1224 -52731.4050 311.1001 -88239.5275 -52544.3962 310.2672 -12120.7310 -85.7832 454689.2396 6.1126 7.4239 LDB: ============= START OF LOAD BALANCING ============== 31126.5 LDB: ============== END OF LOAD BALANCING =============== 31126.5 SMD 1336300 -19.7683 -8.34542 -6.27658 0 0 -118.699 PRESSURE: 1336300 -10608 -40.5707 20.7127 -40.5707 -11418.8 281.786 34.9804 278.643 -13269.1 GPRESSURE: 1336300 1135.35 24.1028 55.2376 -54.002 722.522 401.273 66.2076 206.734 -919.04 PRESSAVG: 1336300 702.758 -37.8755 55.4604 -37.8755 498.258 78.1869 68.9073 73.4159 -1326.32 GPRESSAVG: 1336300 714.034 -28.7915 52.5767 -39.7879 489.546 71.9707 63.5333 74.5848 -1327.75 ENERGY: 1336300 6376.9353 12127.5095 5022.0117 254.6369 -113165.3228 1128.3082 0.4735 0.0000 35449.4612 -52805.9866 310.5861 -88255.4478 -52613.8507 310.1311 -11765.2999 312.9455 455984.6185 -41.7671 -41.3892 LDB: ============= START OF LOAD BALANCING ============== 31128.8 LDB: TIME 31128.8 LOAD: AVG 1.53416 MAX 1.59706 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25456 LDB: TIME 31128.8 LOAD: AVG 1.53416 MAX 1.59706 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25456 LDB: ============== END OF LOAD BALANCING =============== 31128.8 SMD 1336400 -19.4465 -7.81955 -6.31963 0 0 -115.778 PRESSURE: 1336400 -11234.1 123.102 -142.979 123.102 -11620.7 260.231 -129.6 263.725 -14157.7 GPRESSURE: 1336400 744.213 -53.8378 38.225 153.497 419.682 120.149 117.511 285.161 -2004.16 PRESSAVG: 1336400 902.8 -50.9277 104.634 -50.9277 491.864 102.233 116.689 102.439 -1311.96 GPRESSAVG: 1336400 894.428 -59.9239 118.129 -49.914 499.003 105.807 116.376 99.3436 -1310.34 ENERGY: 1336400 6448.4312 12201.7092 4992.5913 248.0911 -113349.9683 1208.1525 0.8923 0.0000 35463.1232 -52786.9776 310.7058 -88250.1008 -52596.7873 309.7817 -12337.4979 -280.0875 455305.0096 27.5687 27.6985 SMD 1336500 -19.8293 -7.84262 -5.76736 0 0 -154.218 PRESSURE: 1336500 -10927.2 147.989 25.0462 147.989 -11768.8 -42.7503 49.5467 -33.6176 -13504.6 GPRESSURE: 1336500 1070.4 125.866 238.832 205.964 647.367 77.6435 49.652 92.6722 -1407.31 PRESSAVG: 1336500 731.998 -7.20133 158.862 -7.20133 596.454 39.6328 179.13 49.6692 -1283.07 GPRESSAVG: 1336500 733.969 -2.37459 156.845 -6.82548 600.863 30.7832 181.339 60.8233 -1285.8 ENERGY: 1336500 6449.4006 12326.6471 4970.0122 250.5173 -113528.7214 1291.9127 1.8218 0.0000 35452.9064 -52785.5033 310.6163 -88238.4097 -52600.1326 310.6827 -12066.8540 103.4874 456019.9700 15.1278 16.3436 SMD 1336600 -20.2693 -7.76974 -5.75826 0 0 -154.92 PRESSURE: 1336600 -11493 8.48427 396.672 8.48427 -12278.8 335.523 417.236 338.315 -13305.6 GPRESSURE: 1336600 849.078 254.312 572.643 46.1373 222.925 311.549 478.7 271.014 -1198.02 PRESSAVG: 1336600 757.166 -22.4195 118.216 -22.4195 438.843 106.674 141.234 114.542 -1184.06 GPRESSAVG: 1336600 765.481 -17.1425 119.382 -27.2425 428.708 113.59 130.07 111.338 -1179.12 ENERGY: 1336600 6437.9107 12416.3766 4938.5095 260.5979 -113823.5880 1582.0573 2.5035 0.0000 35435.0428 -52750.5898 310.4598 -88185.6326 -52564.5103 310.8724 -12359.1659 -42.0051 456075.4771 3.9845 5.0237 SMD 1336700 -20.321 -8.23559 -5.4057 0 0 -179.485 PRESSURE: 1336700 -11556.7 -154.953 128.74 -154.953 -11718.2 157.395 157.692 160.309 -13480.6 GPRESSURE: 1336700 687.682 49.209 421.654 72.1594 899.299 8.6029 388.421 -61.9401 -1129.62 PRESSAVG: 1336700 672.446 -84.1368 133.822 -84.1368 475.742 -16.9289 157.734 -14.7317 -1118.13 GPRESSAVG: 1336700 668.351 -85.2692 133.426 -77.6344 468.785 -19.0391 170.613 -14.1437 -1121.56 ENERGY: 1336700 6504.8563 12388.7281 4968.5790 255.0216 -113600.3338 1263.2039 1.6482 0.0000 35554.8140 -52663.4828 311.5092 -88218.2967 -52474.2271 311.8297 -12251.8257 152.4539 455077.4472 10.0186 5.1914 SMD 1336800 -20.3161 -8.05241 -5.66847 0 0 -161.298 PRESSURE: 1336800 -11567.7 -56.6244 93.0857 -56.6244 -11736.3 359.407 117.434 359.479 -13147.7 GPRESSURE: 1336800 546.845 37.3275 145.471 8.2273 760.84 227.657 265.66 242.024 -1007.34 PRESSAVG: 1336800 691.13 -67.2816 116.843 -67.2816 444.916 60.7865 143.739 61.741 -1199.31 GPRESSAVG: 1336800 694.147 -72.9428 110.015 -67.515 444.145 69.9016 138.551 51.2053 -1199.92 ENERGY: 1336800 6413.2047 12258.4307 5062.1728 258.7777 -113286.4087 1073.4128 0.9862 0.0000 35466.8344 -52752.5894 310.7383 -88219.4238 -52555.1568 310.5829 -12150.5877 100.1141 454621.6295 -21.0894 -20.5423 SMD 1336900 -20.1395 -8.56698 -5.75985 0 0 -155.018 PRESSURE: 1336900 -11463.9 -160.457 -125.788 -160.457 -12129.8 300.107 -88.641 298.358 -13051.6 GPRESSURE: 1336900 550.71 -54.7166 -11.2973 -154.401 258.591 335.879 118.882 127.792 -1251.76 PRESSAVG: 1336900 726.284 -72.1888 48.6863 -72.1888 424.201 -19.1866 77.6521 -20.1253 -1103.06 GPRESSAVG: 1336900 720.102 -75.3334 48.9414 -75.8305 428.15 -28.9999 83.9987 -5.78671 -1102.8 ENERGY: 1336900 6479.8178 12421.2722 4988.6710 258.7628 -113217.0714 935.1200 2.4296 0.0000 35331.5238 -52799.4741 309.5528 -88130.9979 -52614.7144 310.2543 -12215.1067 -147.4850 454466.3474 15.8085 15.1508 SMD 1337000 -19.9135 -8.92134 -5.51942 0 0 -171.792 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1337000 -11734.9 98.4195 169.136 98.4195 -12037.8 55.0366 200.847 61.9166 -13056.9 GPRESSURE: 1337000 527.364 65.6733 35.0275 -2.40077 191.641 -30.5505 -27.0034 32.8168 -1067.9 PRESSAVG: 1337000 674.088 -58.2317 142.244 -58.2317 530.786 4.71104 176.343 7.6625 -1214.6 GPRESSAVG: 1337000 672.916 -50.5836 144.445 -51.5777 537.554 6.32088 168.64 3.42909 -1215 TIMING: 1337000 CPU: 31100.8, 0.0233475/step Wall: 31100.8, 0.0233475/step, 30.2414 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1337000 6495.7900 12217.5783 5012.6405 243.5829 -113098.0686 983.6044 2.5454 0.0000 35313.8916 -52828.4354 309.3984 -88142.3271 -52648.9359 310.0038 -12276.5250 -116.2994 455309.6435 -3.2433 -1.5105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1337000 WRITING COORDINATES TO DCD FILE AT STEP 1337000 WRITING COORDINATES TO RESTART FILE AT STEP 1337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1337000 FINISHED WRITING RESTART VELOCITIES SMD 1337100 -19.2073 -8.65459 -5.26132 0 0 -189.795 PRESSURE: 1337100 -11820.9 5.07082 138.57 5.07082 -11448.3 -390.721 169.416 -389.549 -13672.6 GPRESSURE: 1337100 731.19 -26.2034 -105.851 -14.828 412.433 -138.35 -23.7828 -122.691 -1488.17 PRESSAVG: 1337100 760.856 37.0679 5.68694 37.0679 511.923 104.303 36.7914 106.58 -1209.23 GPRESSAVG: 1337100 777.947 48.6224 0.400019 31.8702 505.154 113.541 36.859 107.868 -1211.44 ENERGY: 1337100 6492.3311 12191.2508 5031.7224 239.0243 -113538.0168 1117.5790 1.7948 0.0000 35589.0288 -52875.2856 311.8089 -88464.3144 -52685.6314 311.1362 -12313.9283 -114.8496 454331.8132 21.1839 23.8859 SMD 1337200 -18.9433 -8.26554 -5.0866 0 0 -202.003 PRESSURE: 1337200 -11626.8 -36.2396 254.084 -36.2396 -11238.5 -38.6206 283.901 -34.1312 -13213.1 GPRESSURE: 1337200 693.724 -110.066 46.8093 -53.9711 743.09 -7.86556 189.612 146.41 -1114.49 PRESSAVG: 1337200 762.254 96.3115 43.4785 96.3115 486.045 -52.2064 75.0433 -45.8982 -1284.5 GPRESSAVG: 1337200 752.203 76.0704 45.9129 97.4757 486.496 -60.6514 66.4708 -37.3691 -1282.68 ENERGY: 1337200 6522.2023 12364.6777 5011.8197 255.9637 -113392.6435 1187.1602 2.3364 0.0000 35168.8149 -52879.6686 308.1273 -88048.4834 -52701.1284 310.6611 -12026.1249 107.4404 453491.5641 -12.0669 -14.6608 SMD 1337300 -19.3846 -8.05511 -5.29667 0 0 -187.477 PRESSURE: 1337300 -12339.2 -120.939 -25.4673 -120.939 -12067.5 26.2895 2.75315 33.076 -13452.9 GPRESSURE: 1337300 376.459 -50.4624 70.5331 -25.561 162.229 132.278 -186.732 189.108 -1126.93 PRESSAVG: 1337300 542.579 -0.127896 136.253 -0.127896 495.071 92.3534 168.456 100.189 -1004.82 GPRESSAVG: 1337300 540.81 -0.00581315 135.14 -7.55781 501.648 94.7879 178.417 77.9007 -1008.01 ENERGY: 1337300 6449.3441 12276.7714 5013.2489 253.0603 -113297.5141 1007.4596 1.7555 0.0000 35327.5229 -52968.3515 309.5178 -88295.8744 -52790.2755 310.0311 -12619.9040 -196.0823 454577.4283 10.9424 11.4823 SMD 1337400 -19.3377 -7.82911 -5.31674 0 0 -186.152 PRESSURE: 1337400 -12022.9 10.7883 336.514 10.7883 -11612 -232.409 366.946 -227.766 -13379.6 GPRESSURE: 1337400 397.706 195.466 250.147 101.761 420.522 -109.559 420.915 -169.03 -1193.06 PRESSAVG: 1337400 536.021 24.4362 7.20688 24.4362 457.17 108.576 37.9964 110.795 -995.907 GPRESSAVG: 1337400 538.881 32.4697 15.8765 29.1221 455.699 109.621 46.9762 114.211 -995.373 ENERGY: 1337400 6336.0486 12229.6399 5037.3637 243.7572 -113158.5834 974.7419 1.3652 0.0000 35371.3126 -52964.3543 309.9014 -88335.6669 -52778.9637 309.1843 -12338.1461 -124.9435 455520.9626 -0.9053 -0.2643 SMD 1337500 -19.2028 -8.12797 -5.45631 0 0 -176.525 PRESSURE: 1337500 -12020.9 -78.2064 41.1136 -78.2064 -11778 -318.683 62.1205 -314.905 -13835.9 GPRESSURE: 1337500 358.171 -3.69425 68.9766 -102.144 397.622 -276.298 219.189 -117.379 -1521.37 PRESSAVG: 1337500 684.292 -88.6852 114.161 -88.6852 412.202 -55.8361 137.928 -51.0169 -1021.35 GPRESSAVG: 1337500 672.382 -83.0374 107.02 -90.259 415.236 -51.8201 134.804 -50.6104 -1013.3 ENERGY: 1337500 6421.3471 12147.8435 5012.8512 234.7280 -113134.5398 969.9274 1.0967 0.0000 35411.7961 -52934.9497 310.2561 -88346.7458 -52744.5933 309.8770 -12544.9320 -255.1923 455442.5861 25.0483 24.7734 SMD 1337600 -18.9603 -7.81643 -5.249 0 0 -190.998 PRESSURE: 1337600 -11861.4 378.231 -116.131 378.231 -11667.2 -227.896 -98.5101 -227.586 -13043.1 GPRESSURE: 1337600 377.367 249.887 96.7034 268.481 692.085 -54.6282 20.9118 -145.639 -948.944 PRESSAVG: 1337600 483.989 -7.33714 68.0889 -7.33714 496.599 8.81527 89.323 9.71367 -1032.89 GPRESSAVG: 1337600 485.093 -12.6249 73.4659 -1.55014 497.553 5.44876 85.7239 12.9383 -1038.68 ENERGY: 1337600 6432.5912 12396.2556 5009.4887 245.3559 -113286.7927 969.6610 0.4335 0.0000 35239.7751 -52993.2316 308.7490 -88233.0068 -52809.9599 309.3429 -12190.5778 40.1693 454912.0710 -17.4356 -18.6771 SMD 1337700 -18.9289 -7.74246 -5.70633 0 0 -159.293 PRESSURE: 1337700 -11724.6 -136.416 209.703 -136.416 -12045.2 2.98945 226.534 -3.99844 -13241.7 GPRESSURE: 1337700 312.05 -123.417 234.332 -210.411 242.755 105.124 246.92 63.0644 -1204.38 PRESSAVG: 1337700 632.106 -4.67862 60.6309 -4.67862 566.616 -62.4313 79.1059 -66.0293 -1129.46 GPRESSAVG: 1337700 632.812 -18.7524 57.8617 -9.4112 557.247 -58.3134 86.6205 -60.4242 -1125.51 ENERGY: 1337700 6446.4648 12273.9663 5060.1429 241.7173 -113072.5141 841.7789 0.4897 0.0000 35278.7547 -52929.1995 309.0905 -88207.9543 -52742.2764 309.2439 -12337.1549 -216.5244 454542.9908 23.0869 21.5179 SMD 1337800 -18.5369 -7.96535 -5.99364 0 0 -139.4 PRESSURE: 1337800 -11714.7 -322.155 19.8355 -322.155 -11729.7 288.234 40.8712 283.683 -12915.3 GPRESSURE: 1337800 596.797 -123.57 143.967 112.625 573.29 236.559 110.493 128.539 -725.299 PRESSAVG: 1337800 632.097 -18.1009 26.1955 -18.1009 467.64 64.8144 45.4083 61.6577 -1150.49 GPRESSAVG: 1337800 631.635 -9.18307 27.5901 -6.71664 475.282 65.2382 42.387 57.6136 -1156.5 ENERGY: 1337800 6515.5428 12162.0836 5018.5726 240.2851 -113421.3738 1115.8138 0.6262 0.0000 35380.1766 -52988.2732 309.9791 -88368.4498 -52803.1831 309.6973 -12119.9046 148.2629 454621.8217 -16.9184 -16.5266 SMD 1337900 -18.4184 -7.85431 -5.93721 0 0 -143.39 PRESSURE: 1337900 -11362.5 -278.978 -40.4272 -278.978 -12085.4 -15.7425 -21.6753 -12.8451 -13348.1 GPRESSURE: 1337900 675.163 -150.044 -5.41038 -48.6237 427.83 26.5242 38.1041 -128.675 -1206.6 PRESSAVG: 1337900 612.848 -63.5685 99.2619 -63.5685 447.564 49.6401 118.21 48.1501 -1119.86 GPRESSAVG: 1337900 617.217 -52.7916 89.5115 -72.161 442.264 45.95 115.567 53.5987 -1114.01 ENERGY: 1337900 6415.0909 12372.8592 5013.7373 248.6993 -113195.5502 1069.5567 0.9827 0.0000 35200.9069 -52873.7173 308.4085 -88074.6242 -52680.5116 309.5773 -12265.3245 -34.5341 455429.8675 -19.8167 -18.1758 SMD 1338000 -18.3935 -7.2915 -6.05491 0 0 -135.282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1338000 -11633.6 -170.826 10.4053 -170.826 -12316.2 12.8954 29.4922 15.2362 -14117.4 GPRESSURE: 1338000 336.679 -52.826 -105.524 79.7722 243.207 174.463 53.8273 118.279 -1774.99 PRESSAVG: 1338000 654.322 27.6085 56.1143 27.6085 406.554 104.673 77.8828 106.576 -1054.62 GPRESSAVG: 1338000 654.836 21.9611 65.9462 32.3931 405.516 96.4083 77.7794 99.306 -1063.82 TIMING: 1338000 CPU: 31124.2, 0.0234543/step Wall: 31124.2, 0.0234543/step, 30.3734 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1338000 6612.9522 12253.8723 4941.2636 255.7087 -113580.7046 1321.9692 1.1327 0.0000 35306.2307 -52887.5751 309.3312 -88193.8058 -52700.2267 309.8809 -12689.0385 -398.3687 455967.1648 2.0865 -1.1546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1338000 WRITING COORDINATES TO DCD FILE AT STEP 1338000 WRITING COORDINATES TO RESTART FILE AT STEP 1338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1338000 FINISHED WRITING RESTART VELOCITIES SMD 1338100 -18.7163 -7.23972 -5.83029 0 0 -150.958 PRESSURE: 1338100 -11240.1 6.37929 17.517 6.37929 -11803.6 25.2332 30.7291 27.4431 -13235.2 GPRESSURE: 1338100 658.752 147.654 15.533 247.765 596.012 223.255 -20.5608 91.6985 -1012.67 PRESSAVG: 1338100 682.684 -61.3209 -34.4397 -61.3209 390.666 89.5279 -18.6838 92.1521 -1044.82 GPRESSAVG: 1338100 677.445 -67.7303 -38.1601 -64.1034 393.472 102.001 -20.4302 93.6845 -1036.07 ENERGY: 1338100 6415.9677 12314.8431 5002.0410 237.5513 -113633.4057 1426.7322 1.6273 0.0000 35238.4537 -52996.1895 308.7374 -88234.6432 -52808.1193 309.7503 -12092.9500 80.6975 455462.6259 9.5103 11.6165 SMD 1338200 -18.821 -7.60712 -5.96955 0 0 -141.351 PRESSURE: 1338200 -11088.1 -38.4457 -15.1375 -38.4457 -11723.6 9.19415 1.91259 11.0276 -13374.8 GPRESSURE: 1338200 746.935 29.0308 23.2642 -28.3528 185.089 -12.6269 24.5775 71.437 -1431.31 PRESSAVG: 1338200 738.756 113.879 102.385 113.879 379.24 122.441 120.115 124.527 -1086.79 GPRESSAVG: 1338200 748.869 108.509 100.556 106.848 373.495 116.906 122.838 119.053 -1091.91 ENERGY: 1338200 6490.3464 12183.3185 5026.4309 279.0470 -113206.5254 956.8209 0.7334 0.0000 35242.3597 -53027.4685 308.7716 -88269.8283 -52849.2250 309.9999 -12062.1653 -166.4301 456028.1463 10.4036 10.1528 SMD 1338300 -18.8609 -8.20156 -5.94538 0 0 -143.1 PRESSURE: 1338300 -11099.9 58.5734 163.211 58.5734 -11813.1 -282.232 166.744 -280.432 -13453.2 GPRESSURE: 1338300 752.51 -8.72628 390.78 190.317 22.4572 -120.78 -31.9621 -56.6111 -1495.7 PRESSAVG: 1338300 817.183 75.5152 95.8051 75.5152 395.395 81.2056 105.404 81.9821 -1253.44 GPRESSAVG: 1338300 812.596 88.7915 103.447 66.9664 399.182 82.7204 114.286 86.4265 -1236.84 ENERGY: 1338300 6334.4548 12118.7710 4988.4204 280.3332 -113262.9038 1109.6620 0.2801 0.0000 35304.5123 -53126.4701 309.3162 -88430.9824 -52929.4035 308.6851 -12122.0836 -240.2448 455375.3429 -13.6205 -8.3526 SMD 1338400 -18.9246 -8.45831 -5.36594 0 0 -183.429 PRESSURE: 1338400 -11171.3 93.3541 138.962 93.3541 -11356.5 80.5599 141.502 85.8486 -12841.7 GPRESSURE: 1338400 987.334 -46.4627 139.388 -136.764 582.245 24.2007 61.8724 165.102 -655.687 PRESSAVG: 1338400 703.489 11.6729 160.893 11.6729 350.123 162.811 165.426 170.315 -1025.8 GPRESSAVG: 1338400 708.306 4.46394 152.478 21.366 354.989 159.812 157.101 169.61 -1036.51 ENERGY: 1338400 6448.2342 12265.5142 4999.1114 236.3977 -113451.9951 1157.2097 0.6105 0.0000 35230.3359 -53114.5815 308.6663 -88344.9174 -52921.6629 308.3606 -11789.8482 304.6304 454510.1410 9.2710 8.9278 SMD 1338500 -19.0278 -8.3379 -5.19512 0 0 -195.366 PRESSURE: 1338500 -11568.7 203.906 148.848 203.906 -12305.8 190.333 146.418 192.535 -13047.3 GPRESSURE: 1338500 729.287 -41.1952 88.1718 -3.30998 212.407 42.3864 34.5278 111.737 -1019.87 PRESSAVG: 1338500 657.344 -5.98407 105.15 -5.98407 435.305 69.2041 105.566 71.1962 -1032.37 GPRESSAVG: 1338500 661.696 -7.42732 116.495 1.31054 438.248 53.9437 99.3486 74.5897 -1032.31 ENERGY: 1338500 6548.6773 12203.5015 4976.6343 260.4066 -113464.0475 1109.3403 0.5557 0.0000 35222.9114 -53142.0204 308.6012 -88364.9318 -52960.9148 308.7669 -12307.2994 -26.0574 454467.9543 20.0941 22.5452 SMD 1338600 -19.2491 -8.31631 -5.45234 0 0 -177.564 PRESSURE: 1338600 -11459.7 -78.3324 17.8883 -78.3324 -11836.1 204.076 29.4312 195.252 -12950.7 GPRESSURE: 1338600 1057.19 24.2437 -178.036 66.1179 582.637 108.073 90.6043 159.571 -1052.11 PRESSAVG: 1338600 682.633 -58.5354 111.407 -58.5354 402.349 -32.5855 111.824 -34.5064 -1070.84 GPRESSAVG: 1338600 682.462 -52.6112 96.9651 -66.8676 402.575 -18.8036 125.112 -47.2496 -1073.93 ENERGY: 1338600 6488.4954 12140.0615 5035.2750 265.7418 -113526.0457 1230.1307 0.6674 0.0000 35217.6328 -53148.0410 308.5550 -88365.6739 -52961.7326 309.4954 -12082.1543 195.9079 454559.3370 4.7138 3.7033 SMD 1338700 -19.6925 -7.8464 -5.74045 0 0 -157.616 PRESSURE: 1338700 -11962.9 -92.6989 -23.344 -92.6989 -12273.7 179.626 -24.339 162.453 -13510.1 GPRESSURE: 1338700 537.355 -68.0442 233.129 -127.825 448.472 309.128 15.7953 129.228 -1091.41 PRESSAVG: 1338700 617.695 -21.356 109.284 -21.356 436.786 181.798 115.037 166.879 -1057.85 GPRESSAVG: 1338700 614.416 -21.7293 123.052 -18.4816 434.077 187.401 105.548 175.706 -1053.03 ENERGY: 1338700 6406.4963 12170.4546 5021.2833 248.3040 -113317.2845 1054.2652 1.5881 0.0000 35294.4107 -53120.4823 309.2277 -88414.8929 -52929.3650 308.4581 -12582.2468 -35.1944 454289.4414 -1.1244 -1.5136 SMD 1338800 -19.71 -8.18633 -5.32912 0 0 -186.265 PRESSURE: 1338800 -12395.2 -59.8126 -143.969 -59.8126 -11973.7 244.061 -152.508 223.048 -14098.8 GPRESSURE: 1338800 61.5327 163.383 170.255 61.0647 284.197 139.271 70.2972 146.92 -1910.95 PRESSAVG: 1338800 506.671 -128.461 67.3065 -128.461 594.517 32.0963 65.5399 12.7863 -1112.2 GPRESSAVG: 1338800 505.152 -130.614 64.7542 -124.623 589.382 23.7983 73.7997 20.867 -1115.28 ENERGY: 1338800 6573.1745 12235.9100 4977.2353 256.9886 -113007.6275 811.0554 1.8431 0.0000 35052.3524 -53099.0681 307.1069 -88151.4205 -52917.9628 308.7777 -12822.5200 -521.7385 455006.6249 -3.6725 -6.9169 SMD 1338900 -19.2755 -8.43318 -5.48607 0 0 -175.43 PRESSURE: 1338900 -11889.9 -333.403 150.884 -333.403 -11900.1 193.858 138.134 169.634 -13113.2 GPRESSURE: 1338900 351.912 -51.9477 217.49 -193.517 333.804 113.981 92.4697 175.789 -1442.01 PRESSAVG: 1338900 499.854 -139.15 39.1206 -139.15 482.427 -17.6924 28.4901 -40.2545 -894.661 GPRESSAVG: 1338900 494.08 -141.253 37.622 -131.43 480.688 -18.359 16.97 -53.451 -897.933 ENERGY: 1338900 6497.2473 12211.9044 4973.8283 238.7706 -113092.9934 968.8622 2.2986 0.0000 35180.6893 -53019.3926 308.2313 -88200.0819 -52833.0165 308.6847 -12301.0564 -252.0977 455899.1145 29.2065 25.6116 SMD 1339000 -18.8138 -8.10446 -5.95037 0 0 -143.24 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1339000 -12014.8 -86.1971 138.077 -86.1971 -12086.8 3.53648 130.266 -17.9827 -12949.1 GPRESSURE: 1339000 39.0753 117.213 86.7268 32.2462 177.299 -54.1786 -88.2423 163.444 -1172.5 PRESSAVG: 1339000 419.775 -141.146 83.8067 -141.146 447.348 9.35075 70.4101 -13.7258 -878.023 GPRESSAVG: 1339000 422.488 -127.824 71.3252 -157.273 445.703 14.5218 75.8063 -7.7087 -868.784 TIMING: 1339000 CPU: 31147.6, 0.0233759/step Wall: 31147.6, 0.0233759/step, 30.2652 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1339000 6485.8048 12200.2197 5026.8862 246.1819 -113543.4992 1259.4032 1.7202 0.0000 35354.9816 -52968.3015 309.7584 -88323.2831 -52786.5847 309.3889 -12350.2570 -318.7076 455843.1158 -3.6333 -0.1976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1339000 WRITING COORDINATES TO DCD FILE AT STEP 1339000 WRITING COORDINATES TO RESTART FILE AT STEP 1339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1339000 FINISHED WRITING RESTART VELOCITIES SMD 1339100 -18.6491 -7.92846 -6.0205 0 0 -138.437 PRESSURE: 1339100 -11313.1 -73.2207 -36.9767 -73.2207 -10959.8 133.225 -49.361 112.821 -12594.8 GPRESSURE: 1339100 918.448 -75.1742 -19.7143 23.8194 1195.87 80.4445 83.558 25.4657 -603.795 PRESSAVG: 1339100 515.189 -114.404 -50.2773 -114.404 449.974 5.13686 -60.0017 -10.1582 -970.85 GPRESSAVG: 1339100 521.056 -118.112 -40.5727 -107.977 458.173 12.0156 -59.1291 -3.57223 -972.74 ENERGY: 1339100 6423.6801 12144.2078 4994.7791 257.4996 -113417.1885 1319.2426 2.1436 0.0000 35294.0227 -52981.6131 309.2243 -88275.6357 -52796.6344 310.5588 -11622.5427 503.5084 455320.3043 -1.8957 2.1630 SMD 1339200 -18.8336 -7.75344 -5.91205 0 0 -146.041 PRESSURE: 1339200 -11820.1 -354.074 -46.8391 -354.074 -12126.8 -60.8934 -45.5289 -87.3838 -12980.4 GPRESSURE: 1339200 530.815 -418.455 -197.794 -261.76 185.074 171.509 -174.637 31.9697 -894.073 PRESSAVG: 1339200 457.891 -58.1793 25.112 -58.1793 480.725 128.64 18.3028 105.948 -974.291 GPRESSAVG: 1339200 453.022 -59.5499 23.6319 -63.7717 478.216 121.756 14.6225 106.167 -970.645 ENERGY: 1339200 6434.5970 12249.0027 4990.1769 252.5778 -113238.9159 1116.6459 1.6625 0.0000 35315.0709 -52879.1823 309.4087 -88194.2532 -52699.6876 309.7077 -12309.1224 -59.3945 457044.0519 -11.8915 -13.1357 SMD 1339300 -19.6048 -7.66241 -6.06628 0 0 -135.395 PRESSURE: 1339300 -12329.8 -185.256 200.877 -185.256 -12212.5 233.297 210.32 213.877 -13440.6 GPRESSURE: 1339300 190.022 -124.443 31.9117 4.21308 255.719 298.801 169.612 298.264 -1168.86 PRESSAVG: 1339300 509.302 -94.6552 15.3105 -94.6552 572.223 24.4155 22.2783 -0.0292874 -1159.48 GPRESSAVG: 1339300 501.827 -104.254 17.9264 -92.4352 574.948 34.8443 28.82 -6.09316 -1165.02 ENERGY: 1339300 6528.4039 12271.7287 5004.2085 237.9151 -113383.6371 1273.4136 1.4191 0.0000 35185.6010 -52880.9472 308.2744 -88066.5482 -52698.8146 309.1326 -12660.9789 -241.0402 456456.9170 -25.9858 -29.4155 SMD 1339400 -20.0057 -8.17553 -5.70059 0 0 -160.872 PRESSURE: 1339400 -11875.8 165.524 -231.979 165.524 -11707.8 -222.675 -220.941 -250.111 -12985 GPRESSURE: 1339400 514.379 139.715 -133.314 -8.98269 537.071 -102.036 -73.1829 54.7108 -920.725 PRESSAVG: 1339400 461.338 -35.1605 -5.35532 -35.1605 559.088 20.1433 2.31856 -3.93049 -1010.51 GPRESSAVG: 1339400 467.915 -20.758 -7.90795 -38.5762 547.302 16.4646 3.05247 3.05303 -1005.15 ENERGY: 1339400 6484.7329 12347.3162 5058.5584 232.9578 -113507.6827 1340.4283 1.6890 0.0000 35136.3894 -52905.6107 307.8432 -88042.0001 -52723.7268 309.4140 -12189.5470 43.5752 455362.8330 3.3062 3.3550 SMD 1339500 -19.7484 -8.65784 -5.64883 0 0 -164.538 PRESSURE: 1339500 -11644.4 99.0464 -413.147 99.0464 -12003.9 4.0879 -407.397 -16.247 -12695 GPRESSURE: 1339500 498.671 -33.5454 -211.571 175.628 271.026 144.601 -335.191 -26.3318 -915.537 PRESSAVG: 1339500 527.937 -112.138 -72.3949 -112.138 382.703 94.6598 -64.3262 70.2118 -954.585 GPRESSAVG: 1339500 533.496 -120.384 -69.8282 -107.245 391.77 79.0971 -72.1601 60.7898 -964.148 ENERGY: 1339500 6544.2091 12258.3018 4980.5224 237.7165 -113355.9243 1255.4536 1.8192 0.0000 35200.8181 -52877.0835 308.4077 -88077.9016 -52692.5203 309.2975 -12114.4466 -48.6136 454657.7718 -14.6483 -12.9604 SMD 1339600 -19.3487 -8.99116 -5.68395 0 0 -162.168 PRESSURE: 1339600 -10983 -307.078 -208.627 -307.078 -11374.7 -155.555 -193.91 -171.673 -12924.4 GPRESSURE: 1339600 892.886 78.091 -47.2651 -172.623 891.423 155.085 52.301 175.333 -906.94 PRESSAVG: 1339600 616.256 -28.4798 -91.0589 -28.4798 453.621 87.8125 -79.8815 67.778 -961.408 GPRESSAVG: 1339600 606.496 -29.9227 -90.4994 -29.7924 462.066 99.8012 -76.1455 67.4657 -960.687 ENERGY: 1339600 6361.8520 12234.2154 4952.5390 233.7800 -112984.2143 990.6642 0.8994 0.0000 35302.9039 -52907.3605 309.3021 -88210.2643 -52724.8221 309.7548 -11760.7258 292.4559 455037.9057 36.1563 35.9583 SMD 1339700 -19.1725 -8.76754 -5.2028 0 0 -195.667 PRESSURE: 1339700 -11341.6 155.768 -439.395 155.768 -11298.9 99.0451 -426.433 87.9064 -12698.4 GPRESSURE: 1339700 894.241 276.009 -297.348 182.074 815.228 200.76 -274.405 163.347 -803.435 PRESSAVG: 1339700 592.046 6.55909 -60.137 6.55909 397.893 41.8186 -44.8151 29.2044 -1022.7 GPRESSAVG: 1339700 596.513 7.86534 -63.5309 14.6548 385.702 41.7853 -50.0374 35.2962 -1010.62 ENERGY: 1339700 6401.2604 12208.5466 4999.2979 241.6309 -113278.8429 1254.6782 0.6779 0.0000 35271.1891 -52901.5620 309.0242 -88172.7511 -52722.4016 308.9823 -11779.6423 302.0118 455495.1881 -10.9216 -9.4687 SMD 1339800 -19.1904 -7.8939 -5.24663 0 0 -192.691 PRESSURE: 1339800 -12188 -167.603 -6.75953 -167.603 -11938.5 158.196 9.1859 151.162 -13424.1 GPRESSURE: 1339800 262.171 -56.3372 -16.6846 -161.797 372.125 48.6106 72.9486 254.202 -1297.25 PRESSAVG: 1339800 615.272 -26.218 -5.62078 -26.218 504.478 45.8882 10.1542 37.4298 -1081.99 GPRESSAVG: 1339800 619.264 -31.7321 2.61732 -40.8353 511.34 40.1131 19.7608 20.4675 -1087.81 ENERGY: 1339800 6449.5015 12186.3332 5007.3449 256.1181 -113328.1017 1267.4390 0.6597 0.0000 35198.6281 -52962.0770 308.3885 -88160.7051 -52778.9559 309.6858 -12516.8972 -220.9838 455739.1967 12.5871 14.2631 SMD 1339900 -19.4292 -7.92407 -5.85769 0 0 -150.305 PRESSURE: 1339900 -12320.9 -34.7652 38.7888 -34.7652 -11561.7 35.1837 56.2433 22.2299 -13737 GPRESSURE: 1339900 411.78 59.5787 51.9741 20.8186 656.058 42.4543 20.444 -96.4153 -1494.9 PRESSAVG: 1339900 616.001 3.84898 22.1605 3.84898 547.889 20.2756 36.6979 9.31369 -1155.02 GPRESSAVG: 1339900 612.677 9.21339 8.48204 11.0291 547.832 16.8664 37.0625 19.5799 -1159.44 ENERGY: 1339900 6405.5790 12240.4794 4993.6540 257.8686 -113188.1125 1095.9840 0.8045 0.0000 35172.5301 -53021.2128 308.1598 -88193.7429 -52829.4499 308.6546 -12539.8492 -142.3530 457195.8832 2.9578 0.3575 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1340000 -19.452 -8.20767 -5.45819 0 0 -178.131 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1340000 -11594.5 -173.567 -78.8251 -173.567 -11781.7 -70.1217 -61.5352 -72.4476 -13516.6 GPRESSURE: 1340000 446.926 -252.95 -47.9891 -157.624 643.891 -80.5642 197.474 -45.0243 -1385.08 PRESSAVG: 1340000 607.28 38.7831 139.277 38.7831 608.565 -38.5341 157.458 -44.0919 -1186.32 GPRESSAVG: 1340000 603.428 32.2484 145.785 35.2763 608.847 -28.5939 156.539 -41.7677 -1189.18 TIMING: 1340000 CPU: 31170.8, 0.0232015/step Wall: 31170.8, 0.0232015/step, 30.0331 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340000 6396.9050 12285.0276 4953.4627 236.9454 -113490.5769 1340.3572 1.0432 0.0000 35267.1630 -53009.6729 308.9889 -88276.8359 -52823.4348 308.3099 -12297.6222 -98.0864 456094.2260 9.8430 7.6995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1340000 WRITING COORDINATES TO DCD FILE AT STEP 1340000 WRITING COORDINATES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART VELOCITIES SMD 1340100 -19.7638 -8.43275 -5.62297 0 0 -166.752 PRESSURE: 1340100 -11498.1 76.4229 -42.5314 76.4229 -11460.2 -23.5996 -38.7621 -20.4586 -12398.7 GPRESSURE: 1340100 954.474 94.7212 89.9749 59.5851 795.871 106.921 16.5948 -83.6762 -633.386 PRESSAVG: 1340100 636.241 19.5407 126.385 19.5407 514.347 38.2785 136.442 41.2732 -1160.21 GPRESSAVG: 1340100 636.571 32.4829 127.328 17.093 513.804 30.1512 142.168 38.1183 -1152.49 ENERGY: 1340100 6330.4500 12210.6686 4933.5531 238.0670 -113245.7821 1278.6880 0.2631 0.0000 35223.7785 -53030.3136 308.6088 -88254.0921 -52847.4482 308.8489 -11785.6644 372.3196 456869.5690 -3.2067 -0.7048 SMD 1340200 -19.8956 -8.41207 -5.25044 0 0 -192.704 PRESSURE: 1340200 -11995.9 37.0561 31.8873 37.0561 -11865.3 151.503 31.2614 163.691 -13693.9 GPRESSURE: 1340200 573.408 -99.2021 -97.0802 59.5758 495.605 286.113 -56.5989 268.673 -1420.96 PRESSAVG: 1340200 587.696 -19.4873 25.9964 -19.4873 534.344 -43.502 30.7725 -35.018 -1164.64 GPRESSAVG: 1340200 592.412 -34.489 22.2284 -23.6643 531.676 -42.4243 19.7286 -21.7879 -1169.53 ENERGY: 1340200 6458.1263 12232.6389 4944.0184 245.7065 -113415.1197 1355.2133 0.6268 0.0000 35097.3161 -53081.4734 307.5009 -88178.7895 -52902.3713 309.0975 -12518.3500 -117.3165 456960.0214 -14.2005 -15.1462 LDB: ============= START OF LOAD BALANCING ============== 31219.9 LDB: ============== END OF LOAD BALANCING =============== 31219.9 SMD 1340300 -19.8255 -8.23486 -5.13581 0 0 -200.738 PRESSURE: 1340300 -11577.2 -51.8187 294.415 -51.8187 -11968.7 28.4566 293.434 33.4176 -12866.6 GPRESSURE: 1340300 356.431 23.6137 229.348 3.10601 477.165 153.189 287.406 -34.5218 -960.062 PRESSAVG: 1340300 528.766 -0.857132 103.783 -0.857132 452.886 -18.7759 101.656 -8.7936 -1047.99 GPRESSAVG: 1340300 522.349 -1.03787 104.429 7.586 450.992 -8.5296 113.294 -19.5808 -1050.8 ENERGY: 1340300 6470.6342 12194.6628 5016.2628 251.0678 -113236.6810 1256.2968 0.2175 0.0000 34965.6082 -53081.9311 306.3469 -88047.5392 -52906.7111 308.3220 -12137.5150 -42.1551 457400.9783 -22.1116 -25.8182 LDB: ============= START OF LOAD BALANCING ============== 31222.2 LDB: TIME 31222.2 LOAD: AVG 1.5326 MAX 1.57177 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24978 LDB: TIME 31222.2 LOAD: AVG 1.5326 MAX 1.57177 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24978 LDB: ============== END OF LOAD BALANCING =============== 31222.2 SMD 1340400 -19.2702 -8.19407 -5.69638 0 0 -161.86 PRESSURE: 1340400 -11615.8 -53.3528 65.073 -53.3528 -11539.5 62.6116 61.0038 66.965 -12996.4 GPRESSURE: 1340400 494.378 38.3797 138.921 5.24944 603.384 61.9897 -34.2342 81.5092 -1127.52 PRESSAVG: 1340400 634.069 31.1422 145.437 31.1422 596.459 22.1391 139.822 26.3775 -1260.36 GPRESSAVG: 1340400 632.96 34.7254 146.722 33.25 595.512 15.8076 128.826 27.0526 -1260.67 ENERGY: 1340400 6376.3054 12212.2992 5051.4096 246.6247 -113385.0119 1298.7682 0.5949 0.0000 35168.5627 -53030.4472 308.1251 -88199.0099 -52844.0485 308.2295 -12050.5613 -9.9197 456777.6714 -9.9443 -10.7336 SMD 1340500 -19.1 -7.83678 -4.95702 0 0 -213.299 PRESSURE: 1340500 -10718 -122.472 117.325 -122.472 -11431.1 -92.6107 115.915 -92.3284 -13271.3 GPRESSURE: 1340500 1321.61 -22.2349 12.5695 -4.20018 928.774 -7.03258 86.9414 -63.9025 -1089.29 PRESSAVG: 1340500 539.061 -11.7108 94.9184 -11.7108 551.941 61.6278 91.6135 61.5648 -1137.99 GPRESSAVG: 1340500 537.426 -6.93253 85.6008 -9.62055 551.906 49.4598 88.3439 62.2813 -1130.36 ENERGY: 1340500 6351.5302 12097.7924 4957.8397 254.1154 -113587.2372 1476.5682 0.8774 0.0000 35464.6101 -52983.9038 310.7189 -88448.5139 -52800.7974 308.9333 -11806.7993 387.0294 456368.4802 -15.6613 -13.6748 SMD 1340600 -19.1058 -7.52865 -4.96909 0 0 -212.53 PRESSURE: 1340600 -11531.5 600.558 -639.857 600.558 -11678.8 -289.412 -632.32 -293.287 -13221.1 GPRESSURE: 1340600 374.384 277.53 -172.096 310.336 379.709 -113.883 -429.942 -101.61 -1431.21 PRESSAVG: 1340600 688.129 16.7608 -4.21443 16.7608 579.614 -142.763 0.909601 -142.726 -1256.3 GPRESSAVG: 1340600 683.666 18.5584 8.20825 7.61714 584.474 -126.827 11.8545 -136.243 -1259.35 ENERGY: 1340600 6499.8357 12254.3452 4999.0927 244.9852 -113762.6659 1614.2352 1.0681 0.0000 35183.3851 -52965.7187 308.2549 -88149.1038 -52780.6104 309.1703 -12143.8329 -225.7064 457508.8675 3.8130 2.9302 SMD 1340700 -18.6685 -8.03466 -5.48935 0 0 -176.452 PRESSURE: 1340700 -11522.5 151.233 -45.7363 151.233 -11529.9 -112.876 -42.9643 -122.573 -13427.1 GPRESSURE: 1340700 523.496 10.8549 171.133 15.414 503.932 2.99806 -10.0189 -98.8928 -1430.63 PRESSAVG: 1340700 626.183 33.4423 117.933 33.4423 510.228 109.933 122.726 99.0985 -1141.26 GPRESSAVG: 1340700 636.353 30.2237 119.409 37.29 514.862 108.318 115.331 90.5258 -1145.56 ENERGY: 1340700 6463.8901 12317.7683 4942.0824 257.5652 -113252.8648 1215.7106 1.8714 0.0000 35058.0138 -52995.9630 307.1565 -88053.9768 -52814.1464 308.2340 -12159.8597 -134.4010 458575.6702 -1.6181 1.8867 SMD 1340800 -19.2329 -8.16783 -5.55235 0 0 -172.145 PRESSURE: 1340800 -11928.4 29.3254 -229.02 29.3254 -11447.8 -69.4416 -219.247 -75.7229 -13433.2 GPRESSURE: 1340800 200.579 -46.524 -77.1168 172.478 527.548 -6.15922 -194.914 -8.28584 -1358.9 PRESSAVG: 1340800 608.439 -30.4061 38.4189 -30.4061 531.296 98.1262 40.6301 88.137 -1044.6 GPRESSAVG: 1340800 606.281 -23.0297 37.7391 -29.1304 534.243 99.2019 52.697 81.5854 -1037.82 ENERGY: 1340800 6511.2500 12246.4595 4986.5770 241.0903 -113413.3031 1333.8381 0.3999 0.0000 35167.6854 -52926.0029 308.1174 -88093.6883 -52744.3688 308.5185 -12269.7896 -210.2561 458144.1751 31.7105 34.2332 SMD 1340900 -19.6059 -8.65988 -5.26345 0 0 -192.287 PRESSURE: 1340900 -11551.2 -67.0918 -165.668 -67.0918 -11644.8 -153.671 -153.553 -153.161 -13229.6 GPRESSURE: 1340900 613.665 -107.074 84.5335 -185.336 809.425 -170.167 -158.354 2.67286 -1224.7 PRESSAVG: 1340900 544.998 19.3246 -12.8762 19.3246 494.933 109.023 -3.91028 103.337 -1033.2 GPRESSAVG: 1340900 559.196 20.6958 -12.168 16.5819 478.443 102.085 -19.2536 110.705 -1042.92 ENERGY: 1340900 6417.2732 12228.5889 5026.4066 256.7992 -113423.8731 1328.4810 0.7889 0.0000 35194.9104 -52970.6249 308.3559 -88165.5353 -52792.0148 309.2454 -12141.8711 66.1284 458435.3159 2.2428 -1.7589 SMD 1341000 -19.4075 -8.96104 -5.85637 0 0 -151.16 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1341000 -11839 431.309 -292.417 431.309 -12153.6 -163.019 -282.603 -168.586 -13220.7 GPRESSURE: 1341000 607.491 225.829 -71.5931 355.51 483.294 -101.416 -218.735 59.4229 -1297.39 PRESSAVG: 1341000 599.147 54.5863 1.75462 54.5863 501.502 36.2194 15.7237 33.6923 -1224.39 GPRESSAVG: 1341000 583.649 48.7476 2.83493 53.105 509.289 43.6407 14.2373 36.7998 -1212.94 TIMING: 1341000 CPU: 31194.1, 0.0233156/step Wall: 31194.1, 0.0233156/step, 30.1742 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1341000 6427.0707 12223.7495 5037.2739 247.5753 -113707.7679 1389.0872 0.8544 0.0000 35360.3289 -53021.8280 309.8052 -88382.1569 -52841.7997 309.0114 -12404.4166 -68.8668 457243.7705 -41.2457 -39.9998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1341000 WRITING COORDINATES TO DCD FILE AT STEP 1341000 WRITING COORDINATES TO RESTART FILE AT STEP 1341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1341000 FINISHED WRITING RESTART VELOCITIES SMD 1341100 -19.0311 -8.57858 -5.4221 0 0 -181.402 PRESSURE: 1341100 -11618 -180.792 -227.06 -180.792 -11733.5 -243.81 -228.676 -259.78 -13215.4 GPRESSURE: 1341100 745.852 -249.716 -70.391 -73.6706 625.403 -39.1116 -100.244 -218.309 -1302.95 PRESSAVG: 1341100 615.465 44.4377 83.3134 44.4377 539.483 -6.28529 87.3091 -15.5816 -1128.68 GPRESSAVG: 1341100 615.131 43.8772 72.891 59.0443 541.656 -9.35111 94.3968 -29.0239 -1130.59 ENERGY: 1341100 6413.8631 12172.1440 4994.1493 241.3611 -113610.5870 1393.7773 1.0442 0.0000 35309.5041 -53084.7440 309.3599 -88394.2480 -52898.1915 309.5646 -12188.9886 22.7677 456975.7531 8.7542 8.7326 SMD 1341200 -18.7148 -8.39596 -5.65869 0 0 -165.034 PRESSURE: 1341200 -11399.5 208.394 -17.201 208.394 -11887.3 21.8838 -26.1258 9.83851 -13247.7 GPRESSURE: 1341200 642.02 149.844 98.9475 129.069 493.725 132.557 150.623 116.452 -1325.67 PRESSAVG: 1341200 655.343 2.07953 -11.153 2.07953 540.36 -24.5597 -16.8327 -38.9317 -1137.04 GPRESSAVG: 1341200 653.075 9.84503 -5.65282 3.26453 539.499 -32.9147 -15.0023 -24.178 -1141.6 ENERGY: 1341200 6442.2888 12323.2933 4972.2673 228.8559 -113613.1880 1375.4582 1.1083 0.0000 35318.0761 -52951.8400 309.4350 -88269.9161 -52762.6029 309.6414 -12178.1810 -63.3078 457360.7655 19.5534 16.9914 SMD 1341300 -18.4918 -8.33854 -5.21063 0 0 -196.234 PRESSURE: 1341300 -11350.5 67.3649 -384.529 67.3649 -11410.4 -59.4862 -389.806 -80.5464 -12317.1 GPRESSURE: 1341300 710.224 257.229 -48.9594 166.436 897.824 -170.873 -277.024 -0.110407 -388.572 PRESSAVG: 1341300 556.164 119.3 -15.6988 119.3 347.214 7.09039 -23.2886 -9.56922 -942.979 GPRESSAVG: 1341300 551.556 104.66 -15.1944 113.119 348.296 8.22747 -21.1209 -9.20457 -935.533 ENERGY: 1341300 6361.6422 12294.2375 4964.9422 247.5497 -113562.5262 1573.8741 2.3502 0.0000 35228.0794 -52889.8509 308.6465 -88117.9303 -52702.7046 309.0833 -11692.6681 406.4921 456731.6217 -13.2004 -11.8939 SMD 1341400 -19.0286 -7.90107 -5.2168 0 0 -195.875 PRESSURE: 1341400 -11496.7 -84.3213 347.385 -84.3213 -11928.7 -307.301 348.86 -320.95 -13209.9 GPRESSURE: 1341400 475.064 -49.2065 132.67 -4.40121 591.764 -123.032 427.799 -115.705 -1237.65 PRESSAVG: 1341400 615.633 -8.35975 51.9095 -8.35975 353.338 -22.8365 49.9516 -38.7398 -1054.75 GPRESSAVG: 1341400 617.621 5.1038 46.4121 -14.2936 348.283 -21.1394 43.9691 -37.5602 -1058.11 ENERGY: 1341400 6387.7501 12286.6552 4992.2041 245.0842 -113432.9669 1475.6781 1.0257 0.0000 35185.5742 -52858.9954 308.2741 -88044.5696 -52678.1543 309.8083 -12211.7672 -56.9406 456734.3505 -28.5927 -30.7347 SMD 1341500 -19.4112 -8.1968 -5.94019 0 0 -145.684 PRESSURE: 1341500 -10649.4 16.0076 -107.618 16.0076 -11799.3 158.546 -102.877 143.589 -12986.3 GPRESSURE: 1341500 965.154 -112.435 56.4515 -122.862 627.258 52.525 33.7186 61.5775 -1085.72 PRESSAVG: 1341500 654.072 -33.3193 78.6618 -33.3193 557.554 53.0077 85.0741 38.5987 -1147.96 GPRESSAVG: 1341500 650.226 -41.7386 84.7144 -38.0102 559.501 59.1913 78.8095 26.2809 -1146.88 ENERGY: 1341500 6361.8423 12173.5538 5008.7506 240.3254 -113241.8931 1366.0246 0.5973 0.0000 35158.8395 -52931.9596 308.0399 -88090.7990 -52740.8473 308.7862 -11811.6816 168.8986 457124.3533 21.2222 20.9480 SMD 1341600 -19.0307 -8.65603 -5.49545 0 0 -176.654 PRESSURE: 1341600 -11230.3 -19.67 -91.7722 -19.67 -11052.4 149.382 -83.1008 142.803 -12807.8 GPRESSURE: 1341600 973.769 2.58054 16.9589 -94.6644 1023.09 -53.04 97.1876 -245.154 -592.214 PRESSAVG: 1341600 546.585 -15.9455 6.4104 -15.9455 534.507 66.5655 15.7602 57.7138 -1062.78 GPRESSAVG: 1341600 554.986 -8.8006 12.7743 -16.5435 532.264 67.8227 23.6763 57.3086 -1061.25 ENERGY: 1341600 6362.8313 12228.2157 4985.4082 230.3381 -113677.1412 1628.1755 0.8950 0.0000 35315.3376 -52925.9397 309.4110 -88241.2772 -52742.3570 309.3309 -11696.8417 468.2134 456341.4940 6.1047 8.6656 SMD 1341700 -19.3768 -7.88637 -5.37428 0 0 -185.142 PRESSURE: 1341700 -11447.3 124.695 343.288 124.695 -11794.2 522.551 345.811 514.586 -13582.1 GPRESSURE: 1341700 716.411 187.396 142.385 92.8942 571.155 400.339 52.7416 362.879 -1562.55 PRESSAVG: 1341700 738.762 -45.8509 108.328 -45.8509 469.463 -75.4764 112.303 -82.9143 -1218.37 GPRESSAVG: 1341700 744.353 -51.5697 106.012 -37.2318 479.7 -75.1236 96.7773 -81.586 -1228.21 ENERGY: 1341700 6362.5469 12284.3521 4986.1702 256.2590 -113564.4138 1389.2016 0.6188 0.0000 35280.4572 -53004.8082 309.1054 -88285.2654 -52815.9266 310.0138 -12274.5484 -91.6605 456336.1742 -3.3826 -1.3865 SMD 1341800 -19.2969 -7.9283 -5.2012 0 0 -197.237 PRESSURE: 1341800 -11752.2 237.703 301.466 237.703 -11839.5 -474.384 300.706 -486.799 -14008.3 GPRESSURE: 1341800 450.874 130.583 75.829 139.385 315.601 -285.042 224.121 -390.74 -1673.26 PRESSAVG: 1341800 733.664 -12.9507 107.306 -12.9507 523.768 -67.5557 110.487 -74.4045 -1229.74 GPRESSAVG: 1341800 734.827 -21.523 93.1917 -8.91498 513.186 -61.6704 122.567 -70.1646 -1224.1 ENERGY: 1341800 6491.9161 12048.5424 4970.9460 237.3061 -113583.8743 1364.2311 0.8887 0.0000 35491.9137 -52978.1302 310.9581 -88470.0439 -52788.4757 310.2188 -12533.3557 -302.2623 456497.8379 9.2321 7.9715 SMD 1341900 -19.7036 -8.07887 -5.24881 0 0 -193.999 PRESSURE: 1341900 -11495.4 406.616 -110.402 406.616 -11190.1 -9.50582 -99.761 -23.9231 -13302.9 GPRESSURE: 1341900 978.369 469.046 -4.99055 202.447 782.58 -26.4092 -21.4505 71.7355 -1215.88 PRESSAVG: 1341900 623.693 -15.4028 98.7148 -15.4028 570.412 -82.4273 107.466 -97.6049 -1188.46 GPRESSAVG: 1341900 626.518 -5.49503 103.368 -22.876 570.583 -98.1766 120.032 -104.272 -1191.09 ENERGY: 1341900 6428.3405 12104.7104 4989.0173 257.0410 -113370.7928 1255.4504 0.5615 0.0000 35294.7243 -53040.9473 309.2304 -88335.6716 -52851.7370 309.4734 -11996.1438 181.6896 456994.7962 1.8831 2.0031 SMD 1342000 -20.2595 -8.28218 -5.33748 0 0 -187.908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1342000 -11569.1 133.957 206.675 133.957 -11215.1 -264.481 223.337 -284.023 -13088.7 GPRESSURE: 1342000 696.949 -20.4702 194.261 136.373 572.327 106.108 360.021 -179.202 -1389.74 PRESSAVG: 1342000 574.828 21.1194 160.896 21.1194 515.396 4.12526 174.35 -11.5856 -1135.98 GPRESSAVG: 1342000 563.323 16.6433 167.133 28.6725 510.57 12.6065 173.039 -0.92992 -1139.62 TIMING: 1342000 CPU: 31217.5, 0.023362/step Wall: 31217.5, 0.023362/step, 30.2278 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1342000 6396.6958 12162.2213 4981.3056 256.4632 -113471.3422 1323.5248 1.1829 0.0000 35345.5862 -53004.3623 309.6760 -88349.9485 -52807.2467 309.2282 -11957.6333 -40.1533 457265.1230 -15.2531 -21.9078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1342000 WRITING COORDINATES TO DCD FILE AT STEP 1342000 WRITING COORDINATES TO RESTART FILE AT STEP 1342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1342000 FINISHED WRITING RESTART VELOCITIES SMD 1342100 -19.9888 -8.36753 -5.46496 0 0 -179.12 PRESSURE: 1342100 -11860.4 452.201 0.800426 452.201 -11172.1 -171.167 8.17893 -186.783 -13216.5 GPRESSURE: 1342100 473.848 242.597 3.15079 168.527 400.137 -7.26109 47.4038 -144.828 -1393.03 PRESSAVG: 1342100 615.829 6.93142 138.511 6.93142 557.116 -22.1716 152.248 -36.3193 -1095.54 GPRESSAVG: 1342100 617.934 5.97832 126.781 -1.71437 558.135 -29.3715 144.925 -44.4478 -1093.58 ENERGY: 1342100 6392.6618 12282.9186 5008.8074 249.4989 -113258.2556 1285.3132 0.7869 0.0000 35079.8870 -52958.3820 307.3482 -88038.2689 -52772.2611 309.1668 -12083.0202 -173.0141 457307.0686 25.8029 27.4967 SMD 1342200 -19.6064 -8.24981 -5.36748 0 0 -185.962 PRESSURE: 1342200 -10639 -36.9787 -131.231 -36.9787 -10747.4 -421.417 -124.304 -446.674 -12866.7 GPRESSURE: 1342200 1505.98 39.9372 7.27056 12.3466 981.71 -91.8445 134.01 -325.932 -794.925 PRESSAVG: 1342200 620.371 -15.6497 -42.7896 -15.6497 614.115 -88.4275 -33.5107 -108.784 -1183.81 GPRESSAVG: 1342200 630.514 -14.849 -33.3659 -14.6747 622.156 -85.1467 -32.7283 -104.205 -1178.89 ENERGY: 1342200 6325.8060 12229.3628 5029.3400 260.8516 -113372.2437 1313.3186 1.4717 0.0000 35205.4811 -53006.6119 308.4485 -88212.0931 -52816.9766 309.0372 -11417.6856 564.2566 456752.8936 16.8918 24.5921 SMD 1342300 -19.1664 -8.45455 -5.52821 0 0 -174.864 PRESSURE: 1342300 -11451.2 -52.9148 37.1264 -52.9148 -12166.3 -205.655 43.2651 -214.889 -13678.5 GPRESSURE: 1342300 634.802 221.623 -0.227598 61.2689 261.829 20.8567 68.8361 0.186025 -1613.39 PRESSAVG: 1342300 731.776 -15.0831 111.951 -15.0831 508.193 -34.1922 120.802 -50.7734 -1267.84 GPRESSAVG: 1342300 720.197 -10.3056 112.806 -7.88296 518.518 -35.7866 120.158 -50.617 -1270.07 ENERGY: 1342300 6356.2117 12169.0682 5030.0444 237.2060 -113280.6186 1076.0215 0.4300 0.0000 35341.4998 -53070.1370 309.6402 -88411.6368 -52878.4908 309.3804 -12432.0067 -238.9192 456908.2823 -9.2903 -10.4502 SMD 1342400 -19.1387 -8.61355 -5.95901 0 0 -145.002 PRESSURE: 1342400 -11256.5 -256.904 412.052 -256.904 -12183 -191.17 417.947 -207.132 -13067.2 GPRESSURE: 1342400 1105.7 -97.7925 352.306 -26.6792 591.975 -199.339 405.602 -198.038 -953.842 PRESSAVG: 1342400 627.017 -45.176 130.685 -45.176 497.439 -1.58723 137.015 -12.606 -1131.77 GPRESSAVG: 1342400 634.647 -45.0622 133.074 -38.3721 495.957 1.73891 130.593 -22.6884 -1125.41 ENERGY: 1342400 6304.1090 12239.3987 4979.7069 250.1093 -113547.9030 1434.1835 0.7625 0.0000 35281.0221 -53058.6111 309.1104 -88339.6332 -52876.1756 310.0643 -12168.9111 247.9457 456287.0645 -2.4392 1.7305 SMD 1342500 -19.2044 -8.38052 -5.506 0 0 -176.546 PRESSURE: 1342500 -12069.5 -115.112 -65.7716 -115.112 -12318.7 -258.626 -56.8788 -279.12 -13815 GPRESSURE: 1342500 329.017 86.9492 -29.8164 198.629 187.564 -248.449 9.05081 -276.186 -1604.59 PRESSAVG: 1342500 740.046 -3.03622 90.424 -3.03622 370.786 -91.2022 94.9713 -111.512 -1104.34 GPRESSAVG: 1342500 745.012 -2.49743 83.9043 -11.6695 360.407 -93.6577 105.179 -108.836 -1106.48 ENERGY: 1342500 6366.1758 12294.3822 4899.3531 242.0938 -112968.1896 933.8518 1.3636 0.0000 35122.4672 -53108.5021 307.7212 -88230.9693 -52919.1314 308.0273 -12734.4105 -362.6700 457097.1178 2.1638 -0.3525 SMD 1342600 -19.2407 -8.51363 -5.37977 0 0 -185.386 PRESSURE: 1342600 -12229 -161.681 -26.5279 -161.681 -11851.4 -120.263 -23.2668 -137.792 -13603.2 GPRESSURE: 1342600 280.02 -46.8372 92.5786 -181.497 426.905 -172.992 70.7111 -210.192 -1246.95 PRESSAVG: 1342600 621.25 73.7507 -5.96315 73.7507 519.448 11.8278 -0.706577 -7.57661 -1185.68 GPRESSAVG: 1342600 614.757 78.8235 -8.46139 73.3535 511.357 11.6489 -2.71932 -2.2012 -1189.14 ENERGY: 1342600 6520.5625 12272.9694 4964.7845 238.8683 -113215.7307 1082.8640 1.2333 0.0000 35119.5644 -53014.8842 307.6958 -88134.4487 -52830.7630 309.0561 -12561.1994 -180.0097 455650.8723 -14.9935 -21.0099 SMD 1342700 -19.1357 -8.31847 -5.69657 0 0 -163.445 PRESSURE: 1342700 -11289.9 169.884 191.759 169.884 -11203.2 440.475 189.517 430.947 -13190.6 GPRESSURE: 1342700 710.871 255.412 214.006 109.764 564.571 214.579 71.4802 67.3293 -853.428 PRESSAVG: 1342700 615.617 53.6146 107.805 53.6146 621.511 -66.9646 107.309 -80.9783 -1191.13 GPRESSAVG: 1342700 604.555 52.4694 111.111 46.3619 622.021 -62.6294 108.015 -86.2792 -1191.46 ENERGY: 1342700 6377.3656 12397.7908 5009.3864 264.6909 -113229.9205 1166.3394 0.7756 0.0000 35025.5535 -52988.0182 306.8721 -88013.5717 -52806.7695 309.3267 -11894.5515 140.6714 455952.2038 15.3322 11.7049 SMD 1342800 -18.6624 -7.97923 -6.45503 0 0 -110.817 PRESSURE: 1342800 -11004.2 206.987 377.627 206.987 -11269.8 224.232 390.516 223.783 -13233.5 GPRESSURE: 1342800 967.901 -24.4485 118.738 34.1234 773.825 213.29 113.843 142.424 -1083.17 PRESSAVG: 1342800 655.291 108.425 59.1712 108.425 386.117 48.1243 63.2736 45.3899 -1159.49 GPRESSAVG: 1342800 666.164 97.1235 68.3693 120.663 393.116 53.6232 51.0649 40.5229 -1161.59 ENERGY: 1342800 6307.7591 12303.9658 4948.3858 257.5548 -113423.4743 1404.7613 0.6079 0.0000 35179.6564 -53020.7832 308.2223 -88200.4396 -52834.4934 308.5315 -11835.8222 219.5188 454949.8428 -39.3590 -34.1040 SMD 1342900 -18.3239 -8.10678 -6.88726 0 0 -80.8556 PRESSURE: 1342900 -11242.8 350.79 184.07 350.79 -11993.2 -112.841 195.794 -120.055 -13325.2 GPRESSURE: 1342900 802.806 102.332 69.5023 214.584 182.453 -2.46782 216.187 -124.603 -1315.01 PRESSAVG: 1342900 812.3 94.5584 60.7021 94.5584 451.476 -65.3 71.4751 -70.1064 -1196.92 GPRESSAVG: 1342900 808.57 91.1438 56.0994 88.29 450.687 -70.6562 77.0009 -57.4484 -1203.05 ENERGY: 1342900 6391.7267 12254.5303 4914.1612 246.0061 -113211.6997 1090.2292 0.5812 0.0000 35156.2084 -53158.2567 308.0168 -88314.4651 -52966.9310 308.7695 -12187.0709 -109.9173 455987.7886 22.2847 18.7346 SMD 1343000 -18.1691 -8.51076 -6.4036 0 0 -114.529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1343000 -12069.4 -81.5558 136.126 -81.5558 -11973.8 -568.674 151.463 -588.928 -13552.1 GPRESSURE: 1343000 223.883 -138.766 170.058 -49.3606 220.099 -314.125 97.736 -223.557 -1505.34 PRESSAVG: 1343000 692.271 74.6277 200.61 74.6277 381.932 -71.3072 214.858 -82.8851 -1100.34 GPRESSAVG: 1343000 693.959 75.4927 202.593 77.8089 396.72 -75.1397 221.757 -82.1549 -1098.66 TIMING: 1343000 CPU: 31240.9, 0.0233766/step Wall: 31240.9, 0.0233766/step, 30.2402 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1343000 6456.0238 12367.3474 4971.5709 247.3577 -113374.7196 1102.9922 1.6882 0.0000 35101.1327 -53126.6068 307.5343 -88227.7395 -52940.1788 308.3555 -12531.7622 -353.7847 455379.2565 -8.7116 -2.6612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1343000 WRITING COORDINATES TO DCD FILE AT STEP 1343000 WRITING COORDINATES TO RESTART FILE AT STEP 1343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1343000 FINISHED WRITING RESTART VELOCITIES SMD 1343100 -18.0525 -8.40822 -5.86227 0 0 -152.21 PRESSURE: 1343100 -11607.8 154.12 621.475 154.12 -11813.3 2.85486 634.102 -16.6526 -13302.9 GPRESSURE: 1343100 815.763 303.814 332.462 376.804 415.87 27.8764 526.967 65.5243 -1052.98 PRESSAVG: 1343100 668.368 -31.5746 45.9012 -31.5746 424.121 -32.3411 62.6083 -52.824 -1110.95 GPRESSAVG: 1343100 672.981 -22.291 38.4373 -27.7465 419.862 -35.8336 54.5145 -57.7938 -1108.96 ENERGY: 1343100 6359.4463 12170.9934 4958.3692 246.7971 -113434.0878 1226.2088 1.4208 0.0000 35262.9479 -53207.9043 308.9520 -88470.8521 -53020.6970 308.7148 -12241.3670 59.5510 455326.5973 -6.1520 -5.3739 SMD 1343200 -17.4364 -8.36924 -5.65273 0 0 -166.838 PRESSURE: 1343200 -11662.7 337.206 -27.1765 337.206 -12243.9 71.3515 -36.0716 66.815 -13440 GPRESSURE: 1343200 487.505 311.267 143.595 228.886 253.024 92.5502 -51.7529 -153.995 -1328.01 PRESSAVG: 1343200 660.909 53.7619 46.4278 53.7619 480.848 34.6084 49.4896 19.9547 -1085.32 GPRESSAVG: 1343200 654.38 47.945 60.8231 44.8571 470.448 33.268 48.9182 19.178 -1082.1 ENERGY: 1343200 6306.8703 12304.3905 4963.1875 258.3415 -113244.8943 1123.4647 0.8678 0.0000 35162.6214 -53125.1506 308.0730 -88287.7720 -52932.0097 308.8998 -12448.8469 -195.8276 455125.0306 18.8124 14.2421 SMD 1343300 -17.1993 -9.15155 -5.71566 0 0 -162.535 PRESSURE: 1343300 -11385.1 287.085 6.90049 287.085 -11855.9 -146.413 -10.7856 -158.56 -13589.3 GPRESSURE: 1343300 559.636 292.648 147.571 161.269 473.034 -151.892 205.872 -99.3704 -1262.49 PRESSAVG: 1343300 713.265 60.0902 94.9552 60.0902 518.109 -107.073 78.613 -115.299 -1202.48 GPRESSAVG: 1343300 708.36 59.2653 85.5059 57.8118 520.265 -98.2669 87.3603 -114.191 -1202.62 ENERGY: 1343300 6438.0413 12334.4262 5006.5777 252.8022 -113304.1422 1014.6748 1.2536 0.0000 35212.1069 -53044.2596 308.5066 -88256.3665 -52858.7093 309.3653 -12276.7340 -76.6069 455189.4185 9.6300 8.6697 SMD 1343400 -17.4097 -8.80799 -5.62139 0 0 -169.154 PRESSURE: 1343400 -11170.4 199.928 -19.4842 199.928 -11666 -101.898 -33.5232 -124.482 -12593.7 GPRESSURE: 1343400 881.15 44.4076 39.8735 103.257 326 185.103 41.9758 38.5931 -544.652 PRESSAVG: 1343400 701.017 -95.1529 25.6516 -95.1529 473.921 -84.7201 9.94992 -99.931 -1127.85 GPRESSAVG: 1343400 708.965 -88.6274 13.2059 -82.8853 474.739 -89.2327 10.6776 -101.112 -1128.75 ENERGY: 1343400 6320.6933 12221.4604 5004.6760 267.6893 -113324.8803 1075.7210 2.2845 0.0000 35477.4227 -52954.9332 310.8311 -88432.3559 -52771.2431 309.5610 -11810.0215 220.8328 455356.3326 15.6976 18.3164 SMD 1343500 -17.6944 -8.70142 -6.04063 0 0 -140.096 PRESSURE: 1343500 -11055.3 -162.33 -135.732 -162.33 -11779.7 -146.478 -151.016 -169.296 -13095.1 GPRESSURE: 1343500 735.419 -223.848 -110.636 10.4485 308.756 168.307 -85.9792 -24.175 -1240.03 PRESSAVG: 1343500 675.732 -71.0839 23.3098 -71.0839 390.068 -23.2744 9.95602 -45.2655 -1106.75 GPRESSAVG: 1343500 672.638 -81.7729 33.5869 -74.1296 391.012 -16.9844 0.640498 -43.7436 -1108.93 ENERGY: 1343500 6418.7271 12277.9580 5046.0048 273.6857 -113468.5251 1353.8807 2.3674 0.0000 35194.3629 -52901.5385 308.3511 -88095.9014 -52725.7365 309.5970 -11976.6665 -65.2864 456274.9241 -13.6486 -15.0945 SMD 1343600 -18.0108 -8.44332 -6.65127 0 0 -97.7384 PRESSURE: 1343600 -11373.1 62.7098 175.421 62.7098 -11598.2 134.127 169.009 115.091 -12948 GPRESSURE: 1343600 647.428 28.8413 114.633 56.838 683.475 119.865 120.495 223.632 -933.808 PRESSAVG: 1343600 741.181 51.0615 38.1355 51.0615 434.511 -11.5629 27.4358 -34.493 -1135.15 GPRESSAVG: 1343600 751.725 53.9754 37.0192 40.2412 434.345 -16.7852 38.8622 -42.6218 -1126.29 ENERGY: 1343600 6455.3592 12189.1070 5004.6119 251.3438 -113412.4929 1143.4799 1.2310 0.0000 35394.8912 -52972.4689 310.1080 -88367.3601 -52795.7313 309.6518 -11973.0957 132.3649 456488.5415 13.5140 19.9261 SMD 1343700 -17.6307 -8.5451 -6.40807 0 0 -114.705 PRESSURE: 1343700 -10867.3 157.492 17.146 157.492 -11656.1 -314.143 10.6772 -335.781 -13390.6 GPRESSURE: 1343700 1016.18 57.087 37.7901 114.291 524.141 -156.831 85.9797 -227.332 -1193.31 PRESSAVG: 1343700 773.522 66.7421 48.5709 66.7421 465.592 -40.2318 43.4942 -61.0246 -1297.26 GPRESSAVG: 1343700 766.356 68.7555 51.3375 71.6557 462.638 -42.2058 47.7553 -53.9134 -1299.58 ENERGY: 1343700 6378.1044 12337.0782 5002.4254 259.5437 -113640.2302 1450.9643 1.7758 0.0000 35263.9501 -52946.3883 308.9608 -88210.3385 -52756.5220 309.9979 -11971.3081 115.6704 456585.9222 -19.3826 -23.5283 SMD 1343800 -17.1452 -8.71947 -6.1734 0 0 -131.079 PRESSURE: 1343800 -11855.5 185.572 -137 185.572 -12183.8 -22.2169 -144.545 -47.8925 -14145.4 GPRESSURE: 1343800 677.899 32.2985 67.9737 194.041 257.604 144.416 -23.4593 -67.9092 -1608.72 PRESSAVG: 1343800 747.841 131.31 44.8518 131.31 516.372 68.9635 40.0972 45.1064 -1301.69 GPRESSAVG: 1343800 741.558 133.892 50.9057 137.405 520.266 68.8156 21.2958 50.1745 -1304.13 ENERGY: 1343800 6419.4782 12334.8552 5072.4570 262.3824 -113246.4732 1119.3003 1.6145 0.0000 35148.5209 -52887.8648 307.9495 -88036.3857 -52705.5364 309.2900 -12728.2075 -224.4046 457163.3357 -12.4930 -14.1017 SMD 1343900 -17.264 -8.63418 -6.61153 0 0 -100.708 PRESSURE: 1343900 -11365 283.866 -83.2698 283.866 -11873.4 182.227 -91.7859 160.883 -14109.9 GPRESSURE: 1343900 1054.88 66.4435 35.136 146.964 415.246 301.022 19.3326 234.461 -1555.37 PRESSAVG: 1343900 715.807 41.8187 86.1509 41.8187 588.292 77.3801 77.696 50.9833 -1256.62 GPRESSAVG: 1343900 722.013 34.3261 75.7975 37.1806 587.018 76.0358 84.5208 54.7365 -1255.61 ENERGY: 1343900 6418.6871 12255.4352 5029.4729 249.1412 -113429.7950 1247.3268 1.7359 0.0000 35317.8108 -52910.1851 309.4327 -88227.9959 -52730.5260 309.8210 -12449.4506 -28.4145 455835.4312 15.8256 17.8078 SMD 1344000 -17.2224 -8.64315 -6.43079 0 0 -113.335 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1344000 -11010.2 -81.2641 351.361 -81.2641 -11808.6 160.12 347.516 134.593 -13546.4 GPRESSURE: 1344000 789.7 176.729 385.069 -81.2167 438.876 104.521 308.117 32.9204 -1253.82 PRESSAVG: 1344000 768.737 19.8216 89.3445 19.8216 509.248 88.0343 83.3259 67.2691 -1322.45 GPRESSAVG: 1344000 759.392 36.1118 86.3879 19.8376 503.482 89.6616 86.6985 59.6147 -1319.67 TIMING: 1344000 CPU: 31264.2, 0.0233006/step Wall: 31264.2, 0.0233006/step, 30.1354 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1344000 6377.0882 12072.2502 4940.9619 266.0540 -113468.5824 1390.0638 1.6551 0.0000 35450.2398 -52970.2695 310.5930 -88420.5093 -52780.0914 309.3710 -12121.7636 -8.4141 456476.7927 -14.8207 -18.9331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1344000 WRITING COORDINATES TO DCD FILE AT STEP 1344000 WRITING COORDINATES TO RESTART FILE AT STEP 1344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1344000 FINISHED WRITING RESTART VELOCITIES SMD 1344100 -17.5036 -8.51004 -6.19209 0 0 -129.989 PRESSURE: 1344100 -11300.5 370.48 -11.5345 370.48 -12150.8 403.071 -8.69194 379.687 -13580 GPRESSURE: 1344100 525.478 370.286 -38.2186 282.784 211.396 189.357 -89.1859 208.7 -1572.71 PRESSAVG: 1344100 748.835 61.6275 55.3735 61.6275 421.471 21.5809 53.4443 -2.70252 -1162.1 GPRESSAVG: 1344100 748.214 48.6173 72.3791 72.581 430.99 27.2318 52.2789 -10.62 -1169.19 ENERGY: 1344100 6435.1671 12298.7993 4990.0630 249.5247 -113357.7769 1252.1303 1.6081 0.0000 35190.8615 -52939.6230 308.3204 -88130.4845 -52758.4560 309.5370 -12343.7681 -278.6125 457229.5281 2.7339 3.3395 SMD 1344200 -17.4505 -8.71295 -6.39154 0 0 -116.201 PRESSURE: 1344200 -11265.9 -49.8474 422.516 -49.8474 -11787.3 -48.8843 413.916 -63.8837 -12860.1 GPRESSURE: 1344200 656.402 -70.2619 175.592 167.252 653.996 -152.874 181.724 8.5585 -946.523 PRESSAVG: 1344200 723.077 164.276 32.9393 164.276 393.557 -27.3673 32.3083 -46.0785 -1124.21 GPRESSAVG: 1344200 725.063 171.45 25.1932 153.096 395.484 -25.5133 28.453 -42.0291 -1117.73 ENERGY: 1344200 6421.1427 12239.8339 5025.4566 254.1967 -113495.4390 1408.8053 1.8052 0.0000 35117.2619 -53026.9367 307.6756 -88144.1986 -52845.3575 309.9086 -11971.0802 121.2919 456185.3940 -2.5255 0.9374 LDB: ============= START OF LOAD BALANCING ============== 31313.2 LDB: ============== END OF LOAD BALANCING =============== 31313.2 SMD 1344300 -17.6974 -8.54684 -6.20794 0 0 -129.027 PRESSURE: 1344300 -11156.2 122.338 213.693 122.338 -11219.3 -171.993 216.264 -194.318 -13043.9 GPRESSURE: 1344300 1020.22 -38.959 292.915 164.687 909.897 -202.992 263.807 -201.8 -1158.18 PRESSAVG: 1344300 737.575 153.487 28.4349 153.487 398.28 -25.3629 25.6204 -44.4853 -1133.23 GPRESSAVG: 1344300 747.78 151.152 20.0525 162.826 393.192 -30.1682 33.2473 -36.3015 -1141.12 ENERGY: 1344300 6284.2315 12297.5969 5027.2104 261.0813 -113347.7613 1161.8395 1.4186 0.0000 35201.7642 -53112.6189 308.4160 -88314.3830 -52924.4464 308.8787 -11806.4533 257.3120 456113.8615 0.8740 -0.0505 LDB: ============= START OF LOAD BALANCING ============== 31315.6 LDB: TIME 31315.6 LOAD: AVG 1.53871 MAX 1.59088 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25502 LDB: TIME 31315.6 LOAD: AVG 1.53871 MAX 1.59088 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25502 LDB: ============== END OF LOAD BALANCING =============== 31315.6 SMD 1344400 -17.7988 -8.0489 -6.0062 0 0 -143.113 PRESSURE: 1344400 -11289.6 410.536 -74.3006 410.536 -11782.7 -398.804 -72.3828 -421.894 -13735.3 GPRESSURE: 1344400 588.305 184.526 210.496 135.63 302.57 -24.4507 78.1511 -155.301 -1439.34 PRESSAVG: 1344400 793.164 113.762 130.358 113.762 377.235 -33.2792 132.06 -52.9306 -1178.63 GPRESSAVG: 1344400 786.774 109.678 140.454 105.394 377.603 -37.7989 134.728 -62.9922 -1172.88 ENERGY: 1344400 6436.6335 12133.1080 4992.7881 236.4731 -113175.8223 1170.0595 1.9025 0.0000 35110.2668 -53094.5909 307.6143 -88204.8577 -52912.9230 308.8181 -12269.1644 -182.8229 456392.7286 -2.7442 -2.8357 SMD 1344500 -17.8635 -7.90933 -6.17084 0 0 -131.743 PRESSURE: 1344500 -11275.7 128.867 -168.272 128.867 -12134.9 48.2235 -164.431 28.1153 -13373.4 GPRESSURE: 1344500 739.994 48.872 -52.9388 54.7042 324.691 62.7731 80.2711 -16.4619 -1047.64 PRESSAVG: 1344500 737.251 128.691 101.393 128.691 454.917 -139.244 101.742 -160.1 -1125.27 GPRESSAVG: 1344500 730.536 129.831 97.8648 124.891 452.285 -135.446 96.6185 -151.266 -1118.23 ENERGY: 1344500 6236.1348 12298.6082 5002.3509 247.8563 -113479.0308 1121.2760 1.1097 0.0000 35342.7716 -53228.9233 309.6514 -88571.6949 -53039.0821 308.6170 -12261.3326 5.6824 456089.9002 22.2998 21.5318 SMD 1344600 -17.7767 -8.35574 -6.41488 0 0 -114.857 PRESSURE: 1344600 -10843.6 317.652 -268.699 317.652 -12028.9 -358.47 -256.456 -379.253 -13274.5 GPRESSURE: 1344600 1096.34 254.583 15.7036 201.589 244.805 -226.386 -29.746 3.48978 -999.695 PRESSAVG: 1344600 893.879 98.0808 -40.9163 98.0808 332.277 -170.562 -32.3716 -191.881 -1164.14 GPRESSAVG: 1344600 891.697 102.843 -34.1903 110.854 333.424 -170.696 -37.0563 -193.492 -1165.63 ENERGY: 1344600 6362.6904 12323.2031 4999.6534 244.3289 -113566.1506 1325.9229 1.7316 0.0000 35101.2451 -53207.3754 307.5353 -88308.6205 -53027.1624 308.0493 -12049.0097 113.8159 455868.4581 20.6717 19.8295 SMD 1344700 -17.3763 -8.44495 -6.19916 0 0 -129.915 PRESSURE: 1344700 -11377.5 -169.353 -240.959 -169.353 -12063.3 -376.813 -227.544 -395.043 -13448.6 GPRESSURE: 1344700 833.623 51.0508 -147.814 -34.5061 106.251 -120.569 -34.9207 -223.014 -1210 PRESSAVG: 1344700 858.328 94.4943 44.0189 94.4943 342.116 -36.8835 54.6356 -58.8938 -1257.7 GPRESSAVG: 1344700 865.914 109.271 33.9366 85.716 347.607 -41.6225 63.8475 -56.7609 -1268.56 ENERGY: 1344700 6351.0041 12159.4866 5050.7632 246.7413 -113323.3666 1178.8221 1.3026 0.0000 35260.8495 -53074.3973 308.9336 -88335.2468 -52881.2332 308.7651 -12296.4748 -90.0414 456360.9251 -19.0851 -18.3467 SMD 1344800 -17.2094 -8.88927 -6.43595 0 0 -113.532 PRESSURE: 1344800 -11049.6 -281.948 29.9832 -281.948 -11679 -157.771 49.1561 -184.531 -13875.9 GPRESSURE: 1344800 916.787 -157.851 20.4381 -70.3598 540.186 -101.236 57.2245 -19.4152 -1393.22 PRESSAVG: 1344800 844.752 -22.1254 -109.677 -22.1254 416.579 -76.1613 -96.1584 -100.064 -1167.21 GPRESSAVG: 1344800 845.824 -49.0901 -104.258 -13.1402 411.949 -74.6355 -99.9602 -104.517 -1161.26 ENERGY: 1344800 6410.4529 12273.0239 4969.3404 275.0148 -113333.9305 1161.4931 2.0898 0.0000 35206.6366 -53035.8790 308.4587 -88242.5156 -52852.1074 308.8486 -12201.4717 21.2517 456741.9733 31.3722 32.1723 SMD 1344900 -17.965 -8.98985 -6.52743 0 0 -107.246 PRESSURE: 1344900 -11380.2 -114.284 -196.891 -114.284 -12004.3 269.329 -175.289 243.124 -13601.1 GPRESSURE: 1344900 513.987 -69.7049 -119.33 15.5469 306.06 267.372 -150.381 138.882 -1345.24 PRESSAVG: 1344900 909.935 -91.0544 16.9392 -91.0544 309.634 -26.0387 38.7734 -53.9203 -1218.64 GPRESSAVG: 1344900 901.415 -80.2507 12.041 -98.7632 308.405 -9.57065 52.9813 -49.8333 -1227.63 ENERGY: 1344900 6412.1228 12130.1687 4959.0495 229.1245 -113477.1024 1359.2469 2.7674 0.0000 35324.3011 -53060.3216 309.4896 -88384.6227 -52877.1678 309.6343 -12328.5116 -175.0660 456829.8194 0.3084 -5.9357 SMD 1345000 -18.3533 -8.8652 -6.50688 0 0 -108.743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1345000 -10361.9 -385.218 -230.357 -385.218 -11269.6 211.456 -221.206 193.357 -13071 GPRESSURE: 1345000 1477.53 -265.129 100.758 -219.233 922.431 79.7186 -108.779 126.867 -823.824 PRESSAVG: 1345000 814.661 -82.8915 -77.1344 -82.8915 388.873 41.1714 -63.8187 21.7318 -1228.86 GPRESSAVG: 1345000 816.538 -76.6509 -75.1824 -88.019 389.88 33.6758 -68.4624 15.3249 -1226.52 TIMING: 1345000 CPU: 31287.5, 0.0233556/step Wall: 31287.5, 0.0233556/step, 30.2001 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1345000 6339.1880 12244.0081 4966.5799 248.1175 -113643.5091 1586.4601 1.3477 0.0000 35159.8421 -53097.9657 308.0487 -88257.8078 -52905.2643 309.0353 -11567.5187 525.3780 456249.7328 -8.4429 -6.7007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1345000 WRITING COORDINATES TO DCD FILE AT STEP 1345000 WRITING COORDINATES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART VELOCITIES SMD 1345100 -18.234 -8.52262 -6.8272 0 0 -86.5573 PRESSURE: 1345100 -11465.8 -173.111 -235.714 -173.111 -11894.8 -381.406 -229.47 -393.021 -13857.6 GPRESSURE: 1345100 456.63 -89.3285 -164.876 28.2271 71.0653 -294.765 -106.035 -297.713 -1478.49 PRESSAVG: 1345100 854.586 -34.5687 -51.4674 -34.5687 418.807 -45.1848 -45.2678 -61.6629 -1319.02 GPRESSAVG: 1345100 851.233 -40.2782 -50.6717 -35.3296 422.843 -50.3701 -46.2121 -63.5566 -1314.48 ENERGY: 1345100 6454.8557 12219.1286 4961.0100 255.6529 -113287.7404 1017.3127 1.3700 0.0000 35211.1691 -53167.2414 308.4984 -88378.4106 -52983.1932 308.5820 -12406.0617 -316.9306 456523.9016 -15.2087 -13.4695 SMD 1345200 -18.253 -8.70037 -6.56251 0 0 -105.017 PRESSURE: 1345200 -10433.2 45.8893 -152.749 45.8893 -11414.3 -37.0416 -143.67 -49.5353 -13559 GPRESSURE: 1345200 1249.18 240.566 -117.473 161.446 717.463 43.264 -5.11452 47.8667 -1266.13 PRESSAVG: 1345200 790.851 -48.1797 -80.0428 -48.1797 349.341 -70.7841 -72.7728 -83.3209 -1173.75 GPRESSAVG: 1345200 799.441 -35.3268 -85.4997 -42.022 347.79 -71.8959 -71.026 -74.5926 -1171.09 ENERGY: 1345200 6346.9856 12106.7977 4997.3090 263.0388 -113691.5364 1376.4500 0.9515 0.0000 35392.9535 -53207.0503 310.0910 -88600.0038 -53010.0575 309.1505 -11802.1612 233.5038 456103.2281 -11.1862 -7.9525 SMD 1345300 -18.0952 -8.87364 -6.52672 0 0 -107.573 PRESSURE: 1345300 -11149.7 322.494 -157.053 322.494 -11655 -195.868 -150.31 -202.132 -13321.5 GPRESSURE: 1345300 721.41 197.95 -173.17 38.7709 501.296 -141.358 -12.7037 -113.513 -1159.16 PRESSAVG: 1345300 785.823 47.8693 -95.9558 47.8693 465.02 -60.4264 -88.0786 -73.2026 -1364.22 GPRESSAVG: 1345300 784.171 32.7296 -83.5733 52.4274 466.864 -48.6439 -107.381 -80.1414 -1368.33 ENERGY: 1345300 6416.6443 12215.7954 5032.1486 270.5091 -113758.1523 1362.0987 0.7438 0.0000 35156.7417 -53303.4707 308.0215 -88460.2124 -53115.9030 308.7544 -12042.0855 21.1830 456122.7640 -37.7915 -39.0992 SMD 1345400 -17.6362 -8.88989 -6.60195 0 0 -102.416 PRESSURE: 1345400 -11882.4 16.7311 -314.971 16.7311 -12141.5 -35.8549 -314.297 -46.2339 -13412.4 GPRESSURE: 1345400 527.244 -54.1862 -179.208 -18.9319 267.376 -172.973 -277.538 -148.438 -1349.92 PRESSAVG: 1345400 893.497 5.06983 -68.5041 5.06983 433.67 -117.57 -63.3705 -126.778 -1341.16 GPRESSAVG: 1345400 898.643 7.81729 -74.1686 -3.71564 426.213 -120.065 -52.3596 -140.562 -1339.86 ENERGY: 1345400 6454.0308 12039.5130 5001.8907 263.6001 -113461.9236 1218.3136 0.7708 0.0000 35234.0098 -53249.7948 308.6985 -88483.8046 -53064.0378 308.3913 -12478.7726 -185.0989 456471.3194 -4.6653 -5.0009 SMD 1345500 -17.3778 -8.08908 -5.96668 0 0 -146.623 PRESSURE: 1345500 -11237.3 24.9409 -189.102 24.9409 -12058.7 -259.29 -180.396 -270.584 -13223.9 GPRESSURE: 1345500 857.094 15.2631 -95.6114 171.872 208.47 -230.651 -95.6197 -81.1628 -1297.37 PRESSAVG: 1345500 713.429 80.0275 -0.851846 80.0275 446.618 -57.5063 2.19847 -68.0232 -1259.76 GPRESSAVG: 1345500 707.615 74.081 -6.58044 82.4673 453.938 -61.3435 18.914 -52.3204 -1253.91 ENERGY: 1345500 6344.8615 12175.3398 4981.9019 258.8187 -113450.7898 1205.1657 1.0944 0.0000 35250.4061 -53233.2018 308.8421 -88483.6079 -53045.1050 308.9132 -12173.2639 -77.2671 457053.2867 -33.2362 -30.7844 SMD 1345600 -17.2216 -7.78501 -5.87802 0 0 -152.852 PRESSURE: 1345600 -11760.6 304.419 -105.776 304.419 -11985.2 -254.401 -91.6507 -262.856 -13656.5 GPRESSURE: 1345600 547.172 186.599 -45.7602 230.352 445.499 -81.6462 -129.898 -181.041 -1389.54 PRESSAVG: 1345600 706.967 90.3894 -7.07531 90.3894 557.957 -37.1906 3.04697 -44.7219 -1268.21 GPRESSAVG: 1345600 715.5 89.6739 -4.05004 100.462 556.455 -42.7476 -5.2792 -37.3079 -1275.05 ENERGY: 1345600 6412.8230 12113.4152 4954.3383 262.1245 -113300.0981 1188.7113 1.5741 0.0000 35202.5897 -53164.5219 308.4232 -88367.1116 -52974.1224 308.4357 -12467.4663 -132.2900 457350.1994 -1.0941 -1.0330 SMD 1345700 -17.0419 -8.00107 -6.64274 0 0 -99.7898 PRESSURE: 1345700 -11621.9 167.59 -5.04239 167.59 -11792.5 164.988 9.45882 150.709 -13520 GPRESSURE: 1345700 634.171 67.9328 104.043 133.771 348.722 213.185 70.9748 46.6495 -1110.09 PRESSAVG: 1345700 717.814 29.836 -55.8385 29.836 550.039 -62.0312 -39.9699 -75.3108 -1226.41 GPRESSAVG: 1345700 708.878 36.3264 -58.0073 20.4498 544.019 -62.2482 -47.9404 -84.4859 -1226.85 ENERGY: 1345700 6455.9762 12184.1963 5008.0249 251.3866 -113379.1265 1193.0395 1.8830 0.0000 35119.9026 -53164.7175 307.6987 -88284.6201 -52977.5101 308.4217 -12311.4639 -42.3998 456788.8803 13.8145 8.6831 SMD 1345800 -17.6338 -8.47943 -6.3296 0 0 -121.616 PRESSURE: 1345800 -11153.4 118.066 41.1738 118.066 -11629.7 560.639 58.417 543.454 -13046.9 GPRESSURE: 1345800 1030.14 123.021 232.061 -25.9792 551.036 464.275 243.145 267.843 -939.115 PRESSAVG: 1345800 648.779 127.786 14.619 127.786 484.669 118.764 31.8434 101.937 -1149.7 GPRESSAVG: 1345800 647.74 137.477 27.8767 128.15 486.24 124.731 32.7602 96.3426 -1144.81 ENERGY: 1345800 6445.9839 12185.0912 4980.8037 238.8559 -113501.3063 1417.8379 1.3064 0.0000 35024.8885 -53206.5387 306.8663 -88231.4272 -53020.4820 308.0305 -11943.3321 214.0205 456723.8374 -5.4174 -3.6083 SMD 1345900 -17.5204 -8.5846 -6.67364 0 0 -97.7819 PRESSURE: 1345900 -12135 133.98 -337.841 133.98 -12091.5 -98.6091 -336.657 -110.871 -13455.4 GPRESSURE: 1345900 108.695 227.793 -227.492 60.7488 57.4239 -8.2875 -238.043 -65.5879 -1351.1 PRESSAVG: 1345900 700.476 82.9082 -85.1244 82.9082 500.292 71.8501 -75.0673 56.6355 -1188.19 GPRESSAVG: 1345900 708.609 75.745 -90.3952 76.9007 495.855 62.6078 -84.4155 58.9879 -1196.45 ENERGY: 1345900 6417.3080 12158.7971 4999.2874 260.0028 -113269.1592 977.1702 0.8489 0.0000 35278.0777 -53177.6671 309.0846 -88455.7448 -52989.0761 308.3611 -12560.6063 -394.9937 457317.3428 4.1926 2.6724 SMD 1346000 -17.5579 -8.43031 -5.77235 0 0 -160.472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1346000 -11408.1 98.4735 -288.783 98.4735 -11804.6 268.039 -273.897 264.789 -13583 GPRESSURE: 1346000 237.497 -86.9252 -396.529 -143.751 203.369 256.469 -265.923 104.64 -1319.01 PRESSAVG: 1346000 646.342 61.423 -81.9106 61.423 490.398 64.4505 -75.0012 55.8537 -1151.21 GPRESSAVG: 1346000 642.857 50.1267 -95.8726 62.9468 497.974 77.7437 -60.0501 52.7301 -1149.64 TIMING: 1346000 CPU: 31310.9, 0.0233977/step Wall: 31310.9, 0.0233977/step, 30.248 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1346000 6389.2090 12132.0658 4985.8265 255.6380 -113193.7903 1051.6456 1.3822 0.0000 35202.3145 -53175.7086 308.4208 -88378.0231 -52989.1567 308.1382 -12265.2036 -292.7151 457597.3123 -4.8234 -2.9377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1346000 WRITING COORDINATES TO DCD FILE AT STEP 1346000 WRITING COORDINATES TO RESTART FILE AT STEP 1346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1346000 FINISHED WRITING RESTART VELOCITIES SMD 1346100 -17.7785 -8.4787 -5.83608 0 0 -156.114 PRESSURE: 1346100 -10602.8 74.1166 -531.7 74.1166 -12047.7 87.1959 -512.986 85.8279 -13361.1 GPRESSURE: 1346100 1001.64 31.7711 -306.656 17.4377 234.745 69.5541 -451.821 15.0685 -1107.15 PRESSAVG: 1346100 661.945 104.091 -85.2605 104.091 345.132 100.014 -68.1242 97.5087 -1088.23 GPRESSAVG: 1346100 660.736 115.337 -71.186 119.117 342.831 96.1501 -75.3432 108.005 -1086.16 ENERGY: 1346100 6405.9617 12068.0424 4946.2798 263.7022 -113381.1351 1205.3914 1.2973 0.0000 35238.6583 -53251.8021 308.7392 -88490.4603 -53066.5395 307.3867 -12003.8706 43.0786 457520.2211 -27.0515 -27.5306 SMD 1346200 -17.1998 -8.82637 -6.45626 0 0 -113.093 PRESSURE: 1346200 -11131.6 522.625 -208.538 522.625 -12291.4 194.805 -192.566 183.473 -13737.6 GPRESSURE: 1346200 593.39 222.46 -132.429 177.737 165.308 -4.36315 -85.5003 65.749 -1215.39 PRESSAVG: 1346200 707.782 150.15 -147.979 150.15 551.715 33.7229 -128.808 25.882 -1150.4 GPRESSAVG: 1346200 709.117 151.465 -154.357 138.946 556.226 37.7111 -113.511 12.5492 -1154.61 ENERGY: 1346200 6408.4780 12141.9712 4919.7699 246.8940 -113632.5636 1455.5075 1.8366 0.0000 35194.4337 -53263.6728 308.3517 -88458.1065 -53082.9413 308.7405 -12386.8715 -152.2302 456501.8602 36.3664 36.9119 SMD 1346300 -17.6736 -8.90376 -6.24745 0 0 -127.671 PRESSURE: 1346300 -11460.6 277.558 -250.11 277.558 -11553.2 -15.0342 -236.546 -26.4594 -13316.3 GPRESSURE: 1346300 724.261 191.725 -46.984 218.774 732.005 25.7812 -11.8712 -133.743 -802.925 PRESSAVG: 1346300 646.525 160.078 -30.6143 160.078 594.005 73.3543 -15.8211 64.5992 -1230.15 GPRESSAVG: 1346300 648.772 166.135 -30.598 166.13 597.714 69.4134 -35.3198 79.0201 -1226.34 ENERGY: 1346300 6411.0793 12225.7489 4962.0813 246.3126 -113562.2740 1384.9854 1.6288 0.0000 34959.5362 -53370.9014 306.2937 -88330.4376 -53183.0945 307.9838 -12110.0497 217.7802 456610.3031 3.4591 6.7148 SMD 1346400 -17.5723 -8.55126 -6.34218 0 0 -121.159 PRESSURE: 1346400 -11559.5 -38.7718 -312.962 -38.7718 -11457.4 204.297 -289.01 192.238 -13236.6 GPRESSURE: 1346400 926.97 -111.267 -42.9261 22.1418 805.618 6.86502 -184.844 48.1488 -1039.69 PRESSAVG: 1346400 654.326 166.9 -129.986 166.9 668.661 -24.8542 -110.636 -38.743 -1276.61 GPRESSAVG: 1346400 654.042 167.332 -127.881 161.85 660.005 -30.5236 -115.9 -51.6848 -1278.33 ENERGY: 1346400 6443.7096 12097.1876 5010.6866 242.6475 -113535.3582 1415.9821 2.0768 0.0000 35005.9049 -53317.1630 306.7000 -88323.0679 -53125.9091 307.5393 -12084.5123 230.9666 456847.8146 15.4582 11.9053 SMD 1346500 -17.4127 -8.84754 -6.21696 0 0 -129.929 PRESSURE: 1346500 -12322.2 353.703 -206.042 353.703 -11927.5 100.057 -197.337 90.4149 -13200 GPRESSURE: 1346500 194.227 24.1598 -246.849 128.625 454.201 51.0625 -209.423 267.472 -1189.52 PRESSAVG: 1346500 595.909 74.3243 -42.0729 74.3243 587.336 -1.02187 -28.1847 -11.1942 -1156.3 GPRESSAVG: 1346500 592.597 75.0108 -46.85 77.9491 587.563 -0.879256 -21.1077 -4.87019 -1160.47 ENERGY: 1346500 6412.9538 12260.9739 4993.6736 218.1473 -113362.0228 1179.3573 0.9555 0.0000 34999.1834 -53296.7781 306.6411 -88295.9615 -53116.5947 307.5752 -12483.2410 -180.3640 455943.3074 8.9808 6.5650 SMD 1346600 -17.4034 -8.68375 -6.48 0 0 -111.722 PRESSURE: 1346600 -11637.9 39.0324 -282.501 39.0324 -12160.6 -82.9456 -281.426 -83.3886 -13117.8 GPRESSURE: 1346600 673.645 86.0819 -162.14 -3.68502 248.323 -132.048 -154.363 -80.1035 -884.203 PRESSAVG: 1346600 715.678 184.104 -62.1333 184.104 637.14 57.8068 -60.419 52.0875 -1341.43 GPRESSAVG: 1346600 712.154 179.343 -63.5876 176.194 631.837 62.0943 -50.603 59.0188 -1336.4 ENERGY: 1346600 6388.2605 12190.3933 5017.8369 247.7465 -113661.1369 1382.0702 0.9983 0.0000 35157.7944 -53276.0369 308.0307 -88433.8313 -53087.8196 308.6995 -12305.4108 12.5883 456370.6808 3.7963 2.5305 SMD 1346700 -17.3467 -8.63373 -6.45931 0 0 -113.229 PRESSURE: 1346700 -11455.3 -31.9849 -445.937 -31.9849 -11531 -39.0867 -445.495 -41.8059 -13332.1 GPRESSURE: 1346700 501.315 236.35 -336.39 102.777 526.601 43.0708 -275.273 -69.9085 -1241.09 PRESSAVG: 1346700 728.897 99.0901 -144.531 99.0901 473.155 16.7063 -142.784 15.1374 -1181.45 GPRESSAVG: 1346700 731.465 106.477 -126.885 104.027 479.057 11.6548 -143.413 11.1036 -1183.31 ENERGY: 1346700 6332.0441 12258.0370 4973.7500 248.9776 -113718.1100 1271.3850 1.2534 0.0000 35405.3094 -53227.3535 310.1993 -88632.6628 -53033.8868 309.1923 -12106.0922 -71.0566 456330.0454 6.8669 9.0704 SMD 1346800 -17.4014 -8.2265 -6.14979 0 0 -134.804 PRESSURE: 1346800 -10758.2 -53.0821 5.15045 -53.0821 -11651.9 -11.6665 -2.33475 -16.5522 -13345.1 GPRESSURE: 1346800 1048.54 236.083 52.4868 -80.1605 298.01 128.692 -123.434 269.923 -1239.2 PRESSAVG: 1346800 748.731 115.91 -79.8293 115.91 419.548 -31.264 -84.0619 -35.1513 -1164.19 GPRESSAVG: 1346800 752.767 112.214 -91.4004 112.096 410.609 -25.6178 -87.0923 -28.8503 -1161.85 ENERGY: 1346800 6421.5539 12138.6078 5004.4230 257.6364 -113632.7464 1365.1062 1.9022 0.0000 35325.7006 -53117.8163 309.5018 -88443.5169 -52931.7355 309.3387 -11918.4221 35.7816 456159.5798 1.3616 0.5095 SMD 1346900 -17.3776 -8.39821 -6.43069 0 0 -115.357 PRESSURE: 1346900 -11093 -199.682 255.547 -199.682 -11807.8 340.291 250.669 333.825 -12914.3 GPRESSURE: 1346900 1172.47 48.1989 386.18 -41.0347 508.78 471.262 171.539 321.659 -988.504 PRESSAVG: 1346900 671.209 38.0185 25.6333 38.0185 509.173 62.7515 17.2307 58.0099 -1144.97 GPRESSAVG: 1346900 674.13 39.7657 18.9515 46.9798 519.893 61.8683 13.1582 56.4747 -1146.54 ENERGY: 1346900 6435.9267 12314.0625 5001.0185 250.4856 -113540.8204 1317.0633 0.7451 0.0000 35248.6846 -52972.8342 308.8271 -88221.5187 -52794.4910 309.4256 -11938.3680 230.9145 456228.5455 11.8040 15.8285 SMD 1347000 -17.6133 -8.32966 -6.65395 0 0 -99.914 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1347000 -11416.5 29.9169 -417.041 29.9169 -11819 -103.453 -411.681 -111.839 -13172.7 GPRESSURE: 1347000 541.666 123.143 -291.824 313.602 545.209 66.7935 -159.665 19.7346 -1183.23 PRESSAVG: 1347000 668.69 32.784 -24.7225 32.784 367.739 13.0869 -24.3113 6.3446 -1113.26 GPRESSAVG: 1347000 666.234 21.1539 -12.7805 37.9419 375.769 10.3121 -24.3595 2.45213 -1121.73 TIMING: 1347000 CPU: 31334.2, 0.0232367/step Wall: 31334.2, 0.0232367/step, 30.0334 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1347000 6373.3231 12228.7379 5002.3952 257.2361 -113527.8495 1229.8299 1.1105 0.0000 35550.2029 -52885.0139 311.4688 -88435.2167 -52694.1599 310.0498 -12136.0704 -32.1185 455754.1842 -25.6104 -26.5763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1347000 WRITING COORDINATES TO DCD FILE AT STEP 1347000 WRITING COORDINATES TO RESTART FILE AT STEP 1347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1347000 FINISHED WRITING RESTART VELOCITIES SMD 1347100 -17.5961 -8.37236 -6.55387 0 0 -106.937 PRESSURE: 1347100 -10878.3 -52.2383 -57.3042 -52.2383 -11983.9 -72.1284 -58.0096 -75.9729 -13170.8 GPRESSURE: 1347100 1162.01 -44.2385 -9.06222 -21.9848 516.412 -17.2948 83.9376 64.6974 -1125.54 PRESSAVG: 1347100 638.904 40.7423 96.419 40.7423 437.849 7.04189 101.001 3.65478 -1090.86 GPRESSAVG: 1347100 636.047 39.9669 86.9476 19.4026 432.23 7.9127 97.6367 5.1019 -1080.87 ENERGY: 1347100 6439.6525 12189.3414 4993.0685 270.7994 -113402.8355 1413.6648 1.5244 0.0000 35205.5245 -52889.2600 308.4489 -88094.7845 -52710.5632 310.0235 -12011.0148 184.2923 455954.4990 -4.7007 -4.1978 SMD 1347200 -17.2545 -8.32983 -6.29301 0 0 -125.131 PRESSURE: 1347200 -11271.7 -141.782 208.72 -141.782 -12045 160.21 210.08 152.653 -13022.8 GPRESSURE: 1347200 922.246 -99.3426 238.705 -91.0964 693.637 208.029 239.828 -79.2231 -897.278 PRESSAVG: 1347200 617.831 22.533 12.3435 22.533 467.442 83.105 9.83991 78.8426 -1111.18 GPRESSAVG: 1347200 624.873 23.3604 8.47774 28.5547 461.999 93.3 19.8806 59.1255 -1112.94 ENERGY: 1347200 6394.3808 12353.0378 5029.2688 235.8253 -113498.2883 1355.4215 0.6923 0.0000 35188.7776 -52940.8842 308.3022 -88129.6618 -52760.3203 309.7049 -12113.1844 239.5348 455507.0173 -8.6354 -8.6906 SMD 1347300 -17.0294 -7.93597 -6.47521 0 0 -112.542 PRESSURE: 1347300 -11470.8 96.4457 85.414 96.4457 -11945.5 -476.203 103.452 -485.071 -13678.3 GPRESSURE: 1347300 717.002 -49.3672 -34.7804 73.4729 426.709 -458.978 -46.8178 -345.54 -1587.77 PRESSAVG: 1347300 697.643 -34.5262 18.189 -34.5262 469.268 0.219828 27.4294 -8.84163 -1188.34 GPRESSAVG: 1347300 696.596 -27.4403 25.8483 -38.118 469.065 -11.7863 11.9735 6.98132 -1195.58 ENERGY: 1347300 6483.0770 12244.8658 4986.4499 233.8387 -113372.7324 1115.9849 1.2731 0.0000 35309.5348 -52997.7082 309.3602 -88307.2430 -52811.5769 309.7727 -12364.8751 -148.0183 454932.0420 -7.1424 -9.9735 SMD 1347400 -16.85 -8.12584 -6.60686 0 0 -103.464 PRESSURE: 1347400 -11682.5 263.827 93.64 263.827 -12454.2 8.47166 107.693 0.0986132 -13525 GPRESSURE: 1347400 432.126 270.881 19.0699 140.688 -200.143 -18.4483 171.803 -47.0893 -1409.03 PRESSAVG: 1347400 745.489 101.192 102.523 101.192 462.254 41.8839 115.13 34.8084 -1061.24 GPRESSAVG: 1347400 733.989 94.8233 93.4149 109.736 459.846 46.315 122.108 25.9163 -1052.44 ENERGY: 1347400 6467.0158 12291.1773 5019.3251 262.5461 -113215.3628 1013.1576 1.1162 0.0000 35119.9102 -53041.1144 307.6988 -88161.0246 -52857.4943 309.4387 -12553.9134 -392.3504 455645.4831 48.8336 47.1322 SMD 1347500 -16.9656 -8.59702 -6.48767 0 0 -111.814 PRESSURE: 1347500 -11393.8 35.9071 17.063 35.9071 -11212.1 161.406 13.8205 159.826 -13052.2 GPRESSURE: 1347500 910.913 -40.1074 54.7947 38.7265 858.689 180.754 -66.418 39.4117 -944.554 PRESSAVG: 1347500 695.891 65.7681 84.6922 65.7681 433.18 35.2785 92.1927 29.268 -1073.47 GPRESSAVG: 1347500 704.103 67.6654 94.2267 69.722 434.676 35.9142 88.8034 36.9479 -1074.22 ENERGY: 1347500 6287.4096 12247.5350 5016.0181 245.0396 -113566.4492 1422.5434 0.9154 0.0000 35242.7636 -53104.2244 308.7752 -88346.9880 -52915.2925 309.2888 -11886.0560 275.0160 454285.3427 18.5340 21.5201 SMD 1347600 -17.3501 -8.51388 -6.36694 0 0 -120.272 PRESSURE: 1347600 -11402.4 -200.512 598.577 -200.512 -11858.2 -551.984 600.645 -547.197 -13778 GPRESSURE: 1347600 546.18 -50.4117 403.51 -161.529 109.579 -303.214 403.884 -153.199 -1620.62 PRESSAVG: 1347600 800.653 -64.9971 125.058 -64.9971 438.616 -20.3409 120.763 -18.7436 -1227.23 GPRESSAVG: 1347600 792.839 -68.0903 131.624 -70.4691 445.063 -21.1979 127.336 -12.2373 -1222.81 ENERGY: 1347600 6456.8626 12305.2707 5006.1252 238.3013 -113380.1741 1049.7227 1.0944 0.0000 35293.3708 -53029.4264 309.2186 -88322.7972 -52847.9206 309.6709 -12346.1961 -321.6210 455512.6369 4.0139 5.0320 SMD 1347700 -17.6243 -8.4899 -5.9124 0 0 -151.923 PRESSURE: 1347700 -11946.1 276.665 235.444 276.665 -11674.9 -332.466 238.649 -323.604 -13154 GPRESSURE: 1347700 296.647 110.417 116.687 193.163 219.677 -151.501 1.91429 -260.381 -1004.8 PRESSAVG: 1347700 657.072 -18.1231 186.541 -18.1231 410.346 -68.4373 190.539 -59.0963 -1128.33 GPRESSAVG: 1347700 669.608 -12.1237 171.218 -24.4954 406.158 -69.4516 192.535 -59.5876 -1128.07 ENERGY: 1347700 6460.4657 12327.5349 4987.3058 245.7805 -113314.6783 1080.8866 1.5458 0.0000 35226.0529 -52985.1062 308.6288 -88211.1590 -52798.7423 309.9650 -12258.3647 -162.8248 455811.8860 -20.3032 -17.4360 SMD 1347800 -17.5284 -8.61563 -6.08536 0 0 -139.975 PRESSURE: 1347800 -11241.1 226.196 428.003 226.196 -10919.3 -191.724 431.056 -183.463 -13344.1 GPRESSURE: 1347800 797.562 222.305 389.879 172.463 1080.4 -244.88 346.843 -267.766 -893.092 PRESSAVG: 1347800 641.947 78.2006 159.647 78.2006 429.206 -49.9686 163.983 -43.2585 -1100.02 GPRESSAVG: 1347800 639.055 70.4906 163.918 77.6661 432.597 -43.7092 160.117 -58.6868 -1106.07 ENERGY: 1347800 6443.0181 12282.9712 5031.4554 243.8101 -113826.3971 1617.3142 0.9510 0.0000 35293.1326 -52913.7446 309.2165 -88206.8772 -52724.7282 309.9116 -11834.8276 328.2905 455439.7136 -9.6213 -11.4729 SMD 1347900 -17.299 -8.88905 -5.66835 0 0 -169.018 PRESSURE: 1347900 -11824.9 147.805 521.961 147.805 -11875.5 -311.454 532.316 -306.998 -14068.1 GPRESSURE: 1347900 500.009 227.508 416.157 183.231 494.573 -265.602 405.179 -241.591 -1629.4 PRESSAVG: 1347900 711.587 111.794 192.898 111.794 624.556 -126.176 198.922 -119.173 -1284.29 GPRESSAVG: 1347900 706.457 112.012 191.106 123.36 627.615 -134.863 200.857 -110.238 -1287.66 ENERGY: 1347900 6435.9519 12288.8767 5004.3919 285.0958 -113101.6792 989.0144 0.6628 0.0000 35123.5212 -52974.1644 307.7304 -88097.6856 -52776.6848 309.7095 -12589.5013 -211.6070 456821.0154 17.2841 15.4705 SMD 1348000 -17.6783 -8.98578 -5.44585 0 0 -184.547 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1348000 -11264 120.956 590.089 120.956 -11735 -79.6142 595.954 -81.8518 -13410.8 GPRESSURE: 1348000 919.465 176.953 256.539 286.738 852.019 -53.7776 287.249 -76.2422 -787.554 PRESSAVG: 1348000 626.561 72.3327 171.239 72.3327 577.534 -54.7538 181.136 -54.3179 -1206.09 GPRESSAVG: 1348000 625.392 74.9171 166.932 79.7942 577.917 -51.2447 184.523 -50.2418 -1203.91 TIMING: 1348000 CPU: 31357.5, 0.0233163/step Wall: 31357.5, 0.0233163/step, 30.1298 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1348000 6320.0913 12225.0631 5038.3941 261.5427 -113743.9573 1383.2877 0.6047 0.0000 35490.4873 -53024.4863 310.9456 -88514.9736 -52829.4218 309.1172 -12136.6254 327.9766 455661.3200 -0.6667 -0.1992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1348000 WRITING COORDINATES TO DCD FILE AT STEP 1348000 WRITING COORDINATES TO RESTART FILE AT STEP 1348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1348000 FINISHED WRITING RESTART VELOCITIES SMD 1348100 -17.4903 -8.67529 -5.79299 0 0 -160.497 PRESSURE: 1348100 -12141.8 -268.107 339.412 -268.107 -12518.6 309.423 345.655 303.109 -14150.2 GPRESSURE: 1348100 -156.72 -85.3602 384.248 -178.699 -37.3367 203.107 263.221 -43.2038 -1790.43 PRESSAVG: 1348100 612.68 63.251 251.869 63.251 467.204 3.91282 258.798 -3.61915 -1125.17 GPRESSAVG: 1348100 604.359 67.4748 261.107 61.8167 456.659 4.85597 258.623 -5.17841 -1127.25 ENERGY: 1348100 6468.9932 12366.9646 5018.9160 252.5068 -113516.1262 1175.4428 0.5059 0.0000 35169.5207 -53063.2761 308.1335 -88232.7968 -52876.1585 310.2901 -12936.8461 -661.4949 455947.2250 -15.0967 -22.0782 SMD 1348200 -17.5862 -8.53525 -5.96656 0 0 -148.507 PRESSURE: 1348200 -11014 -205.319 331.58 -205.319 -11628.9 -8.51661 344.818 -3.35888 -13115 GPRESSURE: 1348200 759.11 -60.7781 296.243 -26.8928 601.487 -12.0917 193.833 -146.094 -1066.99 PRESSAVG: 1348200 735.616 -22.7616 198.342 -22.7616 630.759 20.8033 209.808 19.9914 -1337.59 GPRESSAVG: 1348200 736.394 -24.0563 207.392 -25.2397 635.44 15.0199 197.81 15.2731 -1339.51 ENERGY: 1348200 6407.0458 12263.7956 5016.2803 239.3251 -113339.6344 1193.9819 0.6397 0.0000 35084.5639 -53134.0021 307.3891 -88218.5660 -52947.5616 309.0991 -11919.3046 97.8682 455943.6158 9.5948 10.7762 LDB: ============= START OF LOAD BALANCING ============== 31406.6 LDB: ============== END OF LOAD BALANCING =============== 31406.6 SMD 1348300 -17.6981 -8.97352 -5.97307 0 0 -148.124 PRESSURE: 1348300 -11467.8 -17.0654 186.532 -17.0654 -11767.4 91.3624 203.795 99.8598 -13835.7 GPRESSURE: 1348300 83.4818 21.1198 83.9194 81.6137 193.044 136.123 100.865 10.2562 -1932.26 PRESSAVG: 1348300 693.06 51.4791 158.035 51.4791 602.475 -79.5638 172.24 -74.0358 -1315.15 GPRESSAVG: 1348300 696.046 55.9201 143.162 58.2293 609.671 -72.065 176.14 -65.7787 -1312.03 ENERGY: 1348300 6387.0958 12293.6671 5049.6499 261.0230 -113418.6929 1036.6575 1.3381 0.0000 35253.0876 -53136.1737 308.8656 -88389.2613 -52946.5277 308.7178 -12356.9745 -551.9127 455993.0865 -6.5399 -2.1041 LDB: ============= START OF LOAD BALANCING ============== 31408.9 LDB: TIME 31408.9 LOAD: AVG 1.53677 MAX 1.58657 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25507 LDB: TIME 31408.9 LOAD: AVG 1.53677 MAX 1.58657 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25507 LDB: ============== END OF LOAD BALANCING =============== 31408.9 SMD 1348400 -17.6672 -8.96729 -6.211 0 0 -131.662 PRESSURE: 1348400 -10599.7 162.821 144.619 162.821 -10793.1 -327.656 145.928 -322.387 -12892.2 GPRESSURE: 1348400 1321.81 126.534 -108.093 150.681 1184.53 11.2576 16.8951 -157.014 -714.797 PRESSAVG: 1348400 557.73 -19.8126 143.71 -19.8126 548.966 47.3259 153.349 54.0963 -1209.96 GPRESSAVG: 1348400 566.794 -27.7537 152.946 -28.9581 544.995 37.1674 151.277 54.4682 -1208.73 ENERGY: 1348400 6322.5520 12189.8092 5075.3177 264.8467 -113825.6337 1480.4413 0.8441 0.0000 35392.7783 -53099.0445 310.0895 -88491.8228 -52909.7303 309.3576 -11428.3438 597.1837 453940.5907 -34.4214 -32.3148 SMD 1348500 -17.2291 -8.82333 -5.95431 0 0 -149.567 PRESSURE: 1348500 -11463.9 40.8062 602.102 40.8062 -12229.8 297.499 621.546 296.64 -13142.8 GPRESSURE: 1348500 759.751 100.855 396.246 9.38269 373.163 144.118 292.537 50.3784 -1035.7 PRESSAVG: 1348500 717.29 40.1972 262.496 40.1972 435.581 -28.2484 279.007 -23.386 -1071.02 GPRESSAVG: 1348500 714.687 50.1261 255.422 31.8498 437.443 -21.2151 285.705 -32.2344 -1064.72 ENERGY: 1348500 6381.0350 12104.7375 5003.5979 238.1810 -113331.5843 997.3589 1.1567 0.0000 35514.5010 -53091.0163 311.1560 -88605.5173 -52893.8776 309.1590 -12278.8091 32.4048 455120.3849 27.2822 29.1378 SMD 1348600 -17.1614 -8.46059 -6.659 0 0 -100.675 PRESSURE: 1348600 -11330.5 -65.0959 573.035 -65.0959 -11662.6 -223.816 596.91 -223.014 -13075.9 GPRESSURE: 1348600 778.82 -65.2424 236.935 124.66 434.102 -11.3626 513.481 -280.519 -1072.34 PRESSAVG: 1348600 705.116 33.0069 205.708 33.0069 344.527 40.6356 225.658 40.4558 -1057.65 GPRESSAVG: 1348600 700.249 27.9726 208.085 37.6956 347.436 48.4688 233.312 39.9913 -1060.11 ENERGY: 1348600 6316.7281 12261.1593 5047.8334 244.1628 -113133.7604 1096.2188 1.1971 0.0000 35046.5516 -53119.9094 307.0561 -88166.4610 -52927.4929 308.9068 -12022.9668 46.8607 456121.2891 -2.6698 -4.1433 SMD 1348700 -17.1382 -7.94299 -6.74278 0 0 -94.9235 PRESSURE: 1348700 -11359.4 -80.913 371.002 -80.913 -11898.5 155.027 390.325 148.457 -13448.8 GPRESSURE: 1348700 781.382 114.351 76.0335 -144.871 351.059 65.732 414.773 191.209 -1148.89 PRESSAVG: 1348700 551.304 -70.4073 243.082 -70.4073 444.638 -13.9457 265.54 -17.0248 -1034.14 GPRESSAVG: 1348700 556.721 -70.1102 241.606 -66.499 439.03 -30.2575 260.705 -6.23982 -1032.93 ENERGY: 1348700 6326.0716 12239.6050 5017.8182 243.9033 -113444.1533 1208.4199 1.6925 0.0000 35317.6575 -53088.9853 309.4313 -88406.6428 -52902.9262 309.0202 -12235.5943 -5.4829 455798.0177 -12.7328 -12.3923 SMD 1348800 -17.161 -7.76032 -6.17925 0 0 -134.146 PRESSURE: 1348800 -11426.1 -165.771 54.9502 -165.771 -12315.2 12.1173 62.9852 8.15929 -13477.4 GPRESSURE: 1348800 660.256 14.0795 270.32 -201.499 143.166 0.681694 85.0592 -182.495 -1116.57 PRESSAVG: 1348800 736.677 -31.4217 227.504 -31.4217 406.621 -52.0181 240.027 -57.3031 -1238.95 GPRESSAVG: 1348800 737.47 -33.2495 236.097 -31.0395 407.047 -43.0084 240.765 -56.7095 -1239.42 ENERGY: 1348800 6413.5137 12280.9337 5049.1634 256.2984 -113404.4358 1136.4895 1.4335 0.0000 35324.7601 -52941.8434 309.4936 -88266.6036 -52753.2563 309.4167 -12406.2274 -104.3828 456087.2820 -31.8847 -31.6349 SMD 1348900 -17.2599 -7.93922 -6.2395 0 0 -130.03 PRESSURE: 1348900 -11679.3 -210.232 29.553 -210.232 -12423 -17.8366 35.9792 -17.8677 -13018.8 GPRESSURE: 1348900 585.853 3.60697 307.928 -95.3025 360.887 30.8494 69.7155 -85.7039 -977.59 PRESSAVG: 1348900 669.073 -40.8729 175.704 -40.8729 410.577 74.4055 183.568 74.3316 -1006.89 GPRESSAVG: 1348900 665.432 -37.0588 167.382 -42.7486 405.279 70.6319 183.212 69.7726 -1006.49 ENERGY: 1348900 6440.1857 12359.8423 5024.6272 245.1301 -113289.3763 1005.7964 0.8915 0.0000 35330.3123 -52882.5909 309.5422 -88212.9031 -52706.9139 310.0188 -12373.6894 -10.2833 456211.7249 24.2543 21.4078 SMD 1349000 -17.2044 -8.77327 -6.03121 0 0 -144.571 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1349000 -11554.4 -228.842 309.033 -228.842 -12248.7 261.695 307.832 264.962 -13460.7 GPRESSURE: 1349000 584.342 -204.357 397.102 -162.203 60.4468 312.083 296.941 181.162 -1296.66 PRESSAVG: 1349000 696.099 -60.2525 91.4901 -60.2525 414.87 -42.3201 91.3105 -40.9517 -1086.79 GPRESSAVG: 1349000 690.729 -69.3035 94.8839 -56.2281 421.194 -32.3162 91.537 -34.2936 -1088.29 TIMING: 1349000 CPU: 31380.8, 0.0232956/step Wall: 31380.8, 0.0232956/step, 30.0966 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1349000 6479.2893 12298.4739 5027.2792 248.5582 -113283.7599 1048.7215 1.1405 0.0000 35233.8063 -52946.4909 308.6967 -88180.2972 -52763.0076 309.8047 -12421.2861 -217.2895 456703.8702 8.0601 7.8767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1349000 WRITING COORDINATES TO DCD FILE AT STEP 1349000 WRITING COORDINATES TO RESTART FILE AT STEP 1349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1349000 FINISHED WRITING RESTART VELOCITIES SMD 1349100 -17.249 -8.12396 -6.35313 0 0 -122.274 PRESSURE: 1349100 -11486.4 -35.9403 403.513 -35.9403 -12115.5 84.9574 400.002 88.8756 -13317.7 GPRESSURE: 1349100 585.427 -96.0416 247.629 25.481 119.02 195.08 326.378 134.09 -1204.48 PRESSAVG: 1349100 731.158 -52.8818 266.478 -52.8818 318.101 30.7336 260.182 35.9559 -1052.29 GPRESSAVG: 1349100 739.303 -43.1386 256.589 -60.4708 319.193 27.8792 263.818 34.0137 -1058.36 ENERGY: 1349100 6472.0674 12333.5393 4994.9946 255.7214 -113090.1857 1049.2132 1.0893 0.0000 35188.4229 -52795.1376 308.2991 -87983.5605 -52608.8831 309.7138 -12306.5116 -166.6774 456502.7630 -1.0111 0.0464 SMD 1349200 -17.1062 -7.98774 -6.36861 0 0 -121.268 PRESSURE: 1349200 -10971.2 294.116 361.728 294.116 -11696.7 146.926 367.246 151.176 -13702.9 GPRESSURE: 1349200 809.066 235.495 210.454 123.787 490.748 -9.2496 99.3427 239.038 -1378.17 PRESSAVG: 1349200 699.425 19.3894 223.089 19.3894 398.193 5.95166 226.211 7.50651 -1057.45 GPRESSAVG: 1349200 697.55 8.85437 226.73 19.5624 392.553 -0.62317 226.297 7.46351 -1051.06 ENERGY: 1349200 6374.2228 12315.8006 5058.6444 255.5393 -113053.5889 1028.5208 0.8011 0.0000 35118.1507 -52901.9093 307.6834 -88020.0600 -52714.2684 308.8630 -12123.5998 -26.1188 455681.2372 13.3904 13.0128 SMD 1349300 -16.9172 -8.53822 -5.86177 0 0 -156.552 PRESSURE: 1349300 -11507.8 300.801 362.477 300.801 -12114.1 -127.708 355.999 -129.782 -13338.6 GPRESSURE: 1349300 423.161 256.366 228.305 215.02 76.017 -19.6625 184.088 -121.545 -1294.76 PRESSAVG: 1349300 732.08 59.9605 83.7416 59.9605 356.896 -25.4482 83.221 -21.2861 -1102.9 GPRESSAVG: 1349300 730.94 68.9017 89.5589 62.1784 356.782 -23.4047 77.8087 -26.2617 -1103.93 ENERGY: 1349300 6471.9385 12293.1209 5040.5211 239.0576 -113244.9351 920.4840 1.0453 0.0000 35343.4563 -52935.3114 309.6574 -88278.7677 -52749.3078 309.0958 -12320.1623 -265.1927 456300.8040 -4.6399 -5.4037 SMD 1349400 -17.1094 -8.48469 -6.56422 0 0 -107.816 PRESSURE: 1349400 -11274 58.383 274.684 58.383 -11612.3 -194.659 273.7 -192.572 -12915.6 GPRESSURE: 1349400 1032.85 -50.7464 259.112 157.36 701.39 5.28888 426.697 13.8008 -670.088 PRESSAVG: 1349400 668.916 53.0573 206.1 53.0573 379.765 -48.6243 201.804 -46.4774 -1144.37 GPRESSAVG: 1349400 673.997 54.1369 208.791 58.6073 386.924 -41.5536 196.864 -48.5877 -1145.15 ENERGY: 1349400 6402.5061 12226.6869 5043.5029 247.3379 -113573.8021 1285.1353 0.4349 0.0000 35360.9830 -53007.2151 309.8109 -88368.1981 -52822.9510 309.1495 -11933.9679 354.7184 454842.9503 -31.8973 -28.0749 SMD 1349500 -17.029 -7.65805 -6.15605 0 0 -136.245 PRESSURE: 1349500 -11647.5 -13.1761 267.503 -13.1761 -11784.3 -11.2325 271.063 -18.5381 -13761 GPRESSURE: 1349500 660.461 110.598 137.022 -92.3456 338.739 -34.0043 301.459 39.0722 -1465.43 PRESSAVG: 1349500 731.675 11.7143 156.44 11.7143 487.763 -73.0906 157.475 -78.3145 -1220.62 GPRESSAVG: 1349500 735.116 5.62258 162.335 5.10408 482.821 -91.4346 165.179 -67.5702 -1221.24 ENERGY: 1349500 6397.3969 12308.1421 5028.2230 256.5074 -113213.1984 922.1863 0.2907 0.0000 35213.1224 -53087.3296 308.5155 -88300.4520 -52895.1350 309.2678 -12397.5813 -155.4099 455402.5734 -0.3946 -1.0996 SMD 1349600 -17.0807 -7.48731 -6.31914 0 0 -124.983 PRESSURE: 1349600 -11944.7 106.609 51.4985 106.609 -12365.9 199.102 51.3578 188.162 -14042.8 GPRESSURE: 1349600 198.474 -36.8684 -213.253 -28.3871 86.2643 122.748 43.0987 70.6254 -1685.09 PRESSAVG: 1349600 753.571 -44.6811 128.177 -44.6811 482.627 -23.0479 127.997 -30.3725 -1105.62 GPRESSAVG: 1349600 748.972 -36.0867 114.49 -47.855 484.472 -9.13467 132.594 -37.1168 -1111.48 ENERGY: 1349600 6485.1225 12402.7392 5049.2535 245.5993 -113552.3349 1053.7929 0.9034 0.0000 35262.3485 -53052.5756 308.9468 -88314.9241 -52869.7262 309.3522 -12784.4778 -466.7845 456305.6172 43.5268 40.6551 SMD 1349700 -17.6718 -8.32616 -6.38434 0 0 -120.522 PRESSURE: 1349700 -11810.6 -190.813 169.839 -190.813 -11648.6 88.689 168.324 94.1247 -13266.1 GPRESSURE: 1349700 478.452 -304.342 89.6977 -288.391 903.742 40.8958 47.1411 124.78 -1293.83 PRESSAVG: 1349700 705.092 -62.3295 85.0825 -62.3295 581.133 79.4382 86.4477 75.739 -1301.41 GPRESSAVG: 1349700 708.686 -68.7464 85.7381 -57.1322 573.236 74.3989 78.2222 84.8742 -1293.21 ENERGY: 1349700 6457.0577 12251.3005 5087.1896 236.3335 -113875.1785 1434.4733 0.4123 0.0000 35328.5641 -53079.8477 309.5269 -88408.4117 -52897.2518 309.6150 -12241.7628 29.4553 456685.6845 -5.0604 -3.7612 SMD 1349800 -18.1353 -8.43026 -6.18078 0 0 -134.735 PRESSURE: 1349800 -11337.3 -184.914 335.651 -184.914 -11205.7 -11.965 332.755 -13.5073 -12763.6 GPRESSURE: 1349800 960.096 -123.51 200.015 -222.37 858.85 16.4201 88.2411 -45.9258 -753.975 PRESSAVG: 1349800 699.171 -1.0262 124.517 -1.0262 498.926 66.0477 119.376 67.7945 -1200.19 GPRESSAVG: 1349800 698.213 4.28154 125.283 -1.60616 496.99 73.488 125.332 50.8738 -1201.29 ENERGY: 1349800 6284.0376 12309.3240 5035.9259 264.9434 -113515.8071 1235.9117 0.5595 0.0000 35235.4268 -53149.6784 308.7109 -88385.1051 -52956.1039 308.9087 -11768.8517 354.9902 456808.2869 -0.6985 -2.0300 SMD 1349900 -17.7788 -8.30926 -5.95856 0 0 -150.244 PRESSURE: 1349900 -11370.7 -48.4015 96.1676 -48.4015 -11575 -13.6694 98.724 -20.6786 -13422.7 GPRESSURE: 1349900 843.46 -57.1164 173.284 174.448 348.153 119.898 96.984 26.6522 -1182.47 PRESSAVG: 1349900 596.23 -99.3909 35.4636 -99.3909 438.25 7.51898 35.8637 2.97496 -1081.64 GPRESSAVG: 1349900 596.004 -96.4179 37.1405 -95.573 436.8 -8.22537 34.4597 6.6392 -1085.2 ENERGY: 1349900 6380.3717 12292.9292 5101.1782 243.6219 -113885.8228 1364.8038 0.4501 0.0000 35350.9196 -53151.5484 309.7228 -88502.4679 -52957.1742 309.0371 -12122.7960 3.0470 456456.0253 -15.7186 -17.4656 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1350000 -17.2032 -8.58175 -6.03826 0 0 -144.776 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1350000 -11536 149.301 154.282 149.301 -11643.3 -218.396 145.207 -227.25 -13142.8 GPRESSURE: 1350000 521.585 43.0266 73.3203 -25.8254 417.068 43.1024 94.2096 12.7443 -1058.53 PRESSAVG: 1350000 719.14 -5.22788 100.698 -5.22788 437.397 18.1833 96.3532 10.2118 -1163.64 GPRESSAVG: 1350000 724.791 -8.15073 105.025 -14.3359 446.707 31.3252 90.5565 17.0898 -1164.31 TIMING: 1350000 CPU: 31404.2, 0.023383/step Wall: 31404.2, 0.023383/step, 30.2031 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350000 6398.3949 12208.4632 5059.2565 252.5291 -113725.0032 1209.4531 0.9347 0.0000 35488.3334 -53107.6382 310.9267 -88595.9716 -52921.1870 310.4165 -12107.3404 -39.9595 456356.6946 -2.3680 2.3944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350000 WRITING COORDINATES TO DCD FILE AT STEP 1350000 WRITING COORDINATES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART VELOCITIES SMD 1350100 -16.7642 -8.39643 -5.91725 0 0 -153.253 PRESSURE: 1350100 -10713.5 -8.19758 62.5522 -8.19758 -11446.7 121.898 54.691 121.465 -12340.9 GPRESSURE: 1350100 1201.92 -107.942 -97.6475 83.96 773.18 108.224 -108.256 200.622 -607.177 PRESSAVG: 1350100 627.459 26.8299 85.5706 26.8299 474.501 8.16009 77.8246 4.61677 -1156.6 GPRESSAVG: 1350100 617.612 29.9699 87.8134 26.1515 479.62 13.3672 72.1351 7.82327 -1153.87 ENERGY: 1350100 6346.5346 12326.0530 5047.6966 251.3446 -113851.6513 1517.7407 0.5944 0.0000 35374.6558 -52987.0317 309.9307 -88361.6875 -52799.2922 309.4825 -11500.3791 455.9757 456122.8547 -18.2125 -18.8787 SMD 1350200 -16.9264 -8.51805 -5.9025 0 0 -154.348 PRESSURE: 1350200 -11517.9 -64.3381 425.669 -64.3381 -11808 -87.7723 432.214 -92.4416 -13902.4 GPRESSURE: 1350200 767.355 -43.6946 229.532 -151.576 558.763 140.516 299.304 -135.51 -1795.75 PRESSAVG: 1350200 704.102 -1.98993 98.0718 -1.98993 558.241 -4.77708 97.7942 -8.07733 -1313.27 GPRESSAVG: 1350200 708.878 -10.972 93.6796 5.89435 560.513 -18.507 114.824 -7.14574 -1304.29 ENERGY: 1350200 6467.0058 12368.8680 5081.3704 247.8806 -113524.2212 1297.1392 0.5493 0.0000 35137.9213 -52923.4865 307.8566 -88061.4078 -52745.3192 309.4989 -12409.4231 -156.5428 456667.4507 -16.9762 -11.6323 SMD 1350300 -17.407 -8.31983 -6.08789 0 0 -141.536 PRESSURE: 1350300 -11856.7 1.35004 438.225 1.35004 -11556.4 513.621 438.955 504.707 -13452.6 GPRESSURE: 1350300 724.864 -35.4907 254.735 -86.0098 621.507 401.484 229.772 246.423 -1012.91 PRESSAVG: 1350300 563.222 -42.1723 122.875 -42.1723 581.026 22.887 125.39 12.5172 -1152.02 GPRESSAVG: 1350300 573.62 -44.8855 123.094 -49.527 566.8 27.0513 114.767 7.45691 -1154.58 ENERGY: 1350300 6350.5524 12348.0000 5048.7507 233.8438 -113414.9517 1369.5975 1.1778 0.0000 35147.2149 -52915.8147 307.9380 -88063.0296 -52729.8194 309.5473 -12288.5815 111.1544 457279.3946 -2.5919 -4.7198 SMD 1350400 -17.6928 -7.9737 -6.43072 0 0 -117.786 PRESSURE: 1350400 -11582.3 73.53 -109.813 73.53 -12393 -159.096 -110.781 -166.889 -13777.1 GPRESSURE: 1350400 278.156 8.85962 -233.748 -65.312 137.477 -93.3715 -69.9149 -114.857 -1343.44 PRESSAVG: 1350400 583.817 -54.0734 104.298 -54.0734 539.383 22.9251 100.059 17.0011 -1084.58 GPRESSAVG: 1350400 571.744 -54.8162 103.321 -48.7904 540.938 20.0899 99.1435 15.0061 -1087.89 ENERGY: 1350400 6413.8319 12194.0548 5055.8427 263.0128 -113305.3790 1198.6623 1.3826 0.0000 35314.7185 -52863.8733 309.4056 -88178.5918 -52678.6359 310.3249 -12584.1465 -309.2675 457888.0662 12.8727 8.2640 SMD 1350500 -17.6145 -7.695 -6.44054 0 0 -117.173 PRESSURE: 1350500 -11328 167.17 34.781 167.17 -11496.5 410.436 32.8757 402.243 -13266.2 GPRESSURE: 1350500 710.323 303.806 168.795 250.22 547.056 94.4954 2.30414 266.876 -1069.37 PRESSAVG: 1350500 603.303 3.57887 -119.901 3.57887 656.136 74.8647 -121.709 65.4602 -1176.38 GPRESSAVG: 1350500 591.541 2.12043 -117.311 -3.52136 655.351 74.9922 -117.51 69.6112 -1176.87 ENERGY: 1350500 6519.3929 12426.9113 5003.2896 237.4100 -113760.4116 1513.0983 1.2496 0.0000 35198.1930 -52860.8669 308.3847 -88059.0599 -52681.8775 310.0171 -12030.2214 62.6709 456202.3848 27.6858 23.3422 SMD 1350600 -17.2732 -8.37185 -6.19533 0 0 -134.28 PRESSURE: 1350600 -11660.9 -227.542 40.1561 -227.542 -11470.2 -35.2087 37.6589 -50.261 -12965.2 GPRESSURE: 1350600 557.337 84.3154 -10.9501 -18.1721 126.354 -267.174 140.715 -80.5352 -903.692 PRESSAVG: 1350600 623.036 24.7821 29.3518 24.7821 524.767 105.339 27.826 92.0945 -1137.92 GPRESSAVG: 1350600 643.257 35.3226 28.1827 25.233 527.149 104.026 30.7919 86.9483 -1142.07 ENERGY: 1350600 6464.4952 12240.2849 5034.4366 243.1872 -113112.5462 1144.5943 1.4355 0.0000 35106.0164 -52878.0962 307.5771 -87984.1126 -52691.7487 309.6217 -12032.0993 -73.3335 456884.5290 3.2950 9.4437 SMD 1350700 -17.1689 -8.40442 -6.15214 0 0 -137.35 PRESSURE: 1350700 -11112.9 -363.105 123.6 -363.105 -11493.6 76.7471 116.521 60.4112 -13006.5 GPRESSURE: 1350700 842.725 -298.388 17.1034 -132.099 721.069 152.735 52.7321 -47.8183 -807.574 PRESSAVG: 1350700 507.038 -35.1256 -11.8501 -35.1256 481.128 40.6747 -15.3049 22.9612 -1024.87 GPRESSAVG: 1350700 500.224 -33.0907 -17.8293 -29.2124 485.815 43.0892 -23.5152 18.3802 -1016.85 ENERGY: 1350700 6436.6706 12434.7845 5020.3029 252.7987 -113448.5801 1335.4230 2.4974 0.0000 35250.0553 -52716.0477 308.8391 -87966.1030 -52534.1214 309.3986 -11871.0115 252.0731 455288.0968 -12.2343 -10.2687 SMD 1350800 -17.0636 -8.28526 -6.302 0 0 -127.008 PRESSURE: 1350800 -11830.7 -108.002 305.86 -108.002 -11427 28.6282 293.047 22.4111 -13040.7 GPRESSURE: 1350800 512.263 -242.443 114.689 -133.417 788.623 91.0033 -16.3223 217.147 -892.207 PRESSAVG: 1350800 655.456 -39.6311 26.5106 -39.6311 493.835 45.1783 16.695 33.624 -1071.6 GPRESSAVG: 1350800 659.12 -47.5541 30.7776 -39.9511 489.543 40.9507 23.935 37.0109 -1066 ENERGY: 1350800 6393.0001 12261.7491 5035.3329 257.8281 -113300.3722 1222.1397 2.7736 0.0000 35468.9851 -52658.5636 310.7572 -88127.5486 -52465.3317 309.9603 -12099.4796 136.2260 455051.8449 25.8976 27.5551 SMD 1350900 -17.3336 -8.39338 -5.85258 0 0 -158.302 PRESSURE: 1350900 -11856.2 121.075 345.639 121.075 -11770.5 -7.39051 338.762 -7.81159 -12643.4 GPRESSURE: 1350900 513.865 249.595 -6.20032 109.991 636.28 20.3467 44.8811 36.8737 -784.238 PRESSAVG: 1350900 482.624 -23.1676 58.3412 -23.1676 534.353 -76.4969 50.3174 -77.947 -1047.7 GPRESSAVG: 1350900 485.741 -18.064 52.3723 -21.5621 541.353 -67.0821 45.6144 -83.9647 -1052.89 ENERGY: 1350900 6293.6460 12318.7146 5124.1851 266.0461 -113373.0555 1240.7132 1.1153 0.0000 35426.2396 -52702.3956 310.3827 -88128.6352 -52513.4247 309.8552 -12090.0136 121.9688 455970.9754 -10.2416 -8.5986 SMD 1351000 -17.583 -8.68182 -5.97177 0 0 -150.09 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1351000 -12183.1 -378.505 217.748 -378.505 -11767.7 357.578 215.79 352.769 -12712.8 GPRESSURE: 1351000 318.641 -295.19 179.929 -233.248 269.784 169.031 196.208 340.801 -940.447 PRESSAVG: 1351000 529.22 22.3562 123.286 22.3562 406.195 31.5095 120.193 30.5755 -943.235 GPRESSAVG: 1351000 526.518 33.4682 132.061 14.21 404.945 28.9024 109.18 39.6136 -947.827 TIMING: 1351000 CPU: 31427.5, 0.0232987/step Wall: 31427.5, 0.0232987/step, 30.0876 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1351000 6353.3200 12362.6268 5076.8360 242.8482 -113266.2972 1233.9593 1.8745 0.0000 35308.0040 -52686.8285 309.3468 -87994.8325 -52502.3213 310.2859 -12221.2019 -117.3408 456750.1947 -2.6069 -5.4551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1351000 WRITING COORDINATES TO DCD FILE AT STEP 1351000 WRITING COORDINATES TO RESTART FILE AT STEP 1351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1351000 FINISHED WRITING RESTART VELOCITIES SMD 1351100 -17.3381 -8.62008 -5.84881 0 0 -158.703 PRESSURE: 1351100 -12464.8 -302.257 -45.4674 -302.257 -11298.7 213.443 -47.8988 212.161 -12898.6 GPRESSURE: 1351100 322.343 -31.0029 29.3473 -43.9048 741.571 -24.1973 -7.45804 253.372 -1126.89 PRESSAVG: 1351100 441.055 -42.6046 17.0031 -42.6046 521.541 61.5334 13.5681 57.3861 -948.374 GPRESSAVG: 1351100 444.131 -51.002 11.9275 -28.2726 517.673 59.7563 23.7089 44.827 -949.78 ENERGY: 1351100 6382.7414 12474.4593 5121.3462 246.3042 -113635.7019 1363.0243 2.5318 0.0000 35395.6225 -52649.6722 310.1144 -88045.2947 -52459.3869 310.0430 -12220.7192 -20.9915 457024.5204 4.7407 4.0083 SMD 1351200 -17.3255 -8.35371 -5.92231 0 0 -153.666 PRESSURE: 1351200 -11664.3 -261.844 35.2562 -261.844 -11708.6 -126.955 40.0563 -136.63 -13020.7 GPRESSURE: 1351200 554.038 76.6722 71.6665 -28.4941 410.457 -98.9164 256.827 150.414 -1173.29 PRESSAVG: 1351200 528.898 -21.9233 7.79963 -21.9233 383.137 46.2647 7.41264 40.3413 -906.947 GPRESSAVG: 1351200 527.655 -30.2817 10.4412 -21.1163 379.788 38.4761 12.95 65.0985 -909.411 ENERGY: 1351200 6460.4338 12334.9606 5052.0386 249.5649 -113280.7129 1251.2563 2.5932 0.0000 35239.4499 -52690.4158 308.7461 -87929.8656 -52507.1965 310.6226 -12131.1910 -69.5978 457442.0669 1.6959 -0.6556 SMD 1351300 -17.4866 -8.144 -5.59435 0 0 -176.522 PRESSURE: 1351300 -11997.1 -67.676 -250.203 -67.676 -11767.8 37.5996 -252.755 29.1694 -13352.9 GPRESSURE: 1351300 319.453 -39.7608 -255.691 101.022 294.439 12.3632 -169.717 135.613 -1083.1 PRESSAVG: 1351300 477.746 46.386 52.086 46.386 470.469 26.477 54.0681 20.4305 -1003.4 GPRESSAVG: 1351300 475.453 46.4023 47.1849 39.13 474.098 29.341 48.5161 -0.660987 -998.632 ENERGY: 1351300 6371.2542 12311.8388 5130.3719 250.7945 -113258.0326 1202.0373 1.7565 0.0000 35274.3658 -52715.6137 309.0521 -87989.9795 -52530.1350 310.1830 -12372.6198 -156.4033 457370.0243 -18.3945 -16.3605 SMD 1351400 -17.4475 -8.03951 -5.82785 0 0 -160.368 PRESSURE: 1351400 -11805.8 -21.4858 201.969 -21.4858 -12211.8 230.017 199.029 217.789 -14014.1 GPRESSURE: 1351400 265.685 -25.0322 85.3915 -81.0445 25.4033 129.517 152.071 209.874 -1820.29 PRESSAVG: 1351400 526.286 94.6061 68.2509 94.6061 534.439 114.803 68.1353 102.968 -1041.35 GPRESSAVG: 1351400 525.656 102.692 71.8611 94.6988 536.139 116.597 65.4254 112.437 -1040.38 ENERGY: 1351400 6463.9671 12377.5803 5003.1370 255.6563 -113273.2788 1149.4930 2.3623 0.0000 35135.8462 -52885.2366 307.8384 -88021.0828 -52705.2636 309.1271 -12677.2333 -509.7348 457752.7616 6.4575 7.1372 SMD 1351500 -17.5887 -8.52814 -6.27957 0 0 -129.052 PRESSURE: 1351500 -10856 -83.2302 -82.513 -83.2302 -11492.7 582.068 -80.3576 561.919 -12777.6 GPRESSURE: 1351500 949.016 -189.666 -113.198 -41.0782 741.64 335.901 40.6797 577.55 -542.805 PRESSAVG: 1351500 530.622 24.6567 49.6223 24.6567 443.957 228.315 49.0877 212.906 -994.915 GPRESSAVG: 1351500 530.744 26.4749 52.4068 32.4529 444.002 233.417 54.5308 217.687 -995.589 ENERGY: 1351500 6314.1433 12348.6557 5044.3457 265.9469 -113515.6022 1577.7062 2.4484 0.0000 35107.7775 -52854.5786 307.5925 -87962.3561 -52670.1002 309.4449 -11708.7519 382.6166 457546.4400 -6.7787 -6.9476 SMD 1351600 -17.8156 -8.6948 -6.13088 0 0 -139.453 PRESSURE: 1351600 -11731.8 79.6248 -93.2877 79.6248 -12165.7 16.8733 -97.0252 3.0295 -13689.6 GPRESSURE: 1351600 217.042 -24.6531 119.431 44.458 218.476 147.113 -107.764 69.1509 -1643.17 PRESSAVG: 1351600 499.615 46.5178 94.7795 46.5178 438.432 46.2228 94.4378 32.1781 -1002.65 GPRESSAVG: 1351600 499.354 42.0782 92.4285 41.3773 444.387 41.6208 101.454 26.8038 -1002.32 ENERGY: 1351600 6473.4372 12308.0256 5077.9383 247.6369 -113437.1538 1326.7289 2.8281 0.0000 35126.0419 -52874.5169 307.7525 -88000.5588 -52693.7614 309.7214 -12529.0432 -402.5500 457037.5373 -21.5341 -19.5258 SMD 1351700 -18.2736 -8.29859 -6.45291 0 0 -117.148 PRESSURE: 1351700 -11832 109.043 -134.455 109.043 -11483.8 -174.869 -130.214 -188.259 -12790.5 GPRESSURE: 1351700 693.188 218.347 126.84 190.699 978.691 -231.263 -103.786 -185.333 -654.109 PRESSAVG: 1351700 488.961 42.735 64.0919 42.735 555.165 25.7275 63.6411 13.4814 -1012.3 GPRESSAVG: 1351700 489.24 51.7593 63.1454 37.6878 552.457 26.064 62.993 14.349 -1013.29 ENERGY: 1351700 6311.0156 12298.7595 5011.5768 244.6791 -113429.8165 1368.0414 1.4698 0.0000 35307.1073 -52887.1670 309.3389 -88194.2743 -52703.6960 309.6033 -12035.4340 339.2568 457312.6337 10.6091 9.4685 SMD 1351800 -18.2614 -8.2043 -6.60457 0 0 -106.68 PRESSURE: 1351800 -11724.3 -115.644 80.5419 -115.644 -12510.7 178.922 82.1636 159.414 -13328 GPRESSURE: 1351800 537.57 -115.344 190.647 137.239 213.616 118.817 213.63 144.986 -1193.21 PRESSAVG: 1351800 546.67 28.8659 142.763 28.8659 438.179 127.604 144.754 109.084 -1053.17 GPRESSAVG: 1351800 550.933 28.7572 155.889 32.4766 428.351 134.513 136.799 102.645 -1050.25 ENERGY: 1351800 6436.6129 12250.2906 5055.5473 243.3453 -113846.6628 1459.6906 1.9700 0.0000 35502.0830 -52897.1232 311.0472 -88399.2061 -52708.5196 310.0241 -12521.0222 -147.3422 455856.6256 -22.7721 -23.6546 SMD 1351900 -17.6889 -8.19683 -6.38256 0 0 -122.175 PRESSURE: 1351900 -11214.7 20.0188 215.873 20.0188 -11701.9 132.572 221.586 110.562 -13652.5 GPRESSURE: 1351900 762.977 140.21 184.04 1.46149 454.957 90.8361 310.622 360.508 -1293.93 PRESSAVG: 1351900 657.098 31.5915 85.2227 31.5915 509.482 71.3458 90.8341 51.3762 -1151.24 GPRESSAVG: 1351900 643.336 31.8457 84.2286 23.0228 511.371 64.4312 85.8262 60.7773 -1150.02 ENERGY: 1351900 6508.8764 12203.9155 5087.1493 275.5732 -113376.0303 1414.9225 2.1545 0.0000 35045.2777 -52838.1612 307.0449 -87883.4388 -52658.6870 310.4893 -12189.7170 -25.3331 456993.2238 5.1137 1.5623 SMD 1352000 -17.517 -8.48965 -6.2 0 0 -134.929 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1352000 -11000.2 -108.498 -320.922 -108.498 -11445.4 281.416 -308.435 274.133 -13583.9 GPRESSURE: 1352000 898.428 -8.90536 4.36793 77.6731 470.533 106.337 -98.0291 303.171 -1241.18 PRESSAVG: 1352000 627.189 59.5146 40.8787 59.5146 466.267 162.362 48.053 146.757 -1090.61 GPRESSAVG: 1352000 634.408 53.9 32.2902 68.7961 467.949 162.981 52.863 142.935 -1087.09 TIMING: 1352000 CPU: 31450.7, 0.0232342/step Wall: 31450.7, 0.0232342/step, 29.9979 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1352000 6340.1032 12375.1194 5017.3637 241.1395 -113691.0390 1415.2617 1.1431 0.0000 35342.9416 -52957.9668 309.6529 -88300.9084 -52771.1397 309.7636 -12009.8386 42.5922 456526.8201 0.9503 5.0874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1352000 WRITING COORDINATES TO DCD FILE AT STEP 1352000 WRITING COORDINATES TO RESTART FILE AT STEP 1352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1352000 FINISHED WRITING RESTART VELOCITIES SMD 1352100 -17.505 -8.42709 -6.21445 0 0 -133.994 PRESSURE: 1352100 -11252.6 52.4693 -2.01934 52.4693 -11614.8 623.14 13.9204 625.661 -13629.2 GPRESSURE: 1352100 575.923 7.20393 23.6607 18.3093 124.259 314.878 155.448 314.285 -1358.97 PRESSAVG: 1352100 655.708 11.1029 57.9489 11.1029 482.73 180.513 68.9208 179.269 -1216.84 GPRESSAVG: 1352100 652.67 -7.32276 62.3382 14.3854 484.07 180.115 71.3048 183.07 -1220.43 ENERGY: 1352100 6457.9177 12292.7381 5047.2054 252.4906 -113042.5643 1002.5176 1.5593 0.0000 34922.6459 -53065.4896 305.9705 -87988.1355 -52889.7332 309.2279 -12165.5487 -219.5964 456613.9283 -26.1337 -27.8966 SMD 1352200 -17.7297 -7.96597 -6.33673 0 0 -125.567 PRESSURE: 1352200 -10870.3 82.2465 343.232 82.2465 -11732.4 449.376 347.345 459.289 -13082.2 GPRESSURE: 1352200 986.413 158.683 342.284 52.6706 483.834 192.087 346.291 479.328 -722.951 PRESSAVG: 1352200 674.688 -36.5195 135.429 -36.5195 432.597 178.897 143.165 190.196 -1173.56 GPRESSAVG: 1352200 671.649 -23.5216 126.614 -36.6066 441.851 172.08 146.814 184.538 -1169.95 ENERGY: 1352200 6271.8978 12175.4162 5076.4663 243.3016 -113415.3354 1331.8686 0.5538 0.0000 35267.4603 -53048.3707 308.9916 -88315.8311 -52855.7588 308.2086 -11894.9564 249.0988 455519.0373 -22.0903 -18.8168 LDB: ============= START OF LOAD BALANCING ============== 31499.7 LDB: ============== END OF LOAD BALANCING =============== 31499.7 SMD 1352300 -17.8143 -7.8689 -6.27687 0 0 -129.795 PRESSURE: 1352300 -11551.4 209.422 278.117 209.422 -11606 530.168 279.126 532.148 -13256.6 GPRESSURE: 1352300 791.053 250.86 160.899 129.483 490.121 333.413 279.617 247.853 -1213.92 PRESSAVG: 1352300 596.709 -56.0084 131.014 -56.0084 508.659 207.879 135.247 212.54 -1098.64 GPRESSAVG: 1352300 611.481 -42.4933 135.927 -58.1475 507.236 211.743 130.396 213.87 -1105.15 ENERGY: 1352300 6450.2313 12246.9541 5073.1342 256.5369 -113561.3216 1374.6174 0.5432 0.0000 35221.7770 -52937.5274 308.5913 -88159.3045 -52756.6695 309.1200 -12138.0065 22.4165 455582.7366 2.2418 4.5225 LDB: ============= START OF LOAD BALANCING ============== 31502.1 LDB: TIME 31502.1 LOAD: AVG 1.54317 MAX 1.60378 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26118 LDB: TIME 31502.1 LOAD: AVG 1.54317 MAX 1.60378 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26118 LDB: ============== END OF LOAD BALANCING =============== 31502.1 SMD 1352400 -17.3858 -7.57011 -6.48736 0 0 -115.24 PRESSURE: 1352400 -11798 144.265 240.106 144.265 -11588.2 25.1936 241.166 14.6257 -12800.7 GPRESSURE: 1352400 451.771 94.2283 160.499 -1.67758 699.237 -54.3525 22.963 -84.3974 -1079.72 PRESSAVG: 1352400 559.725 -12.8183 176.568 -12.8183 573.41 107.139 176.352 103.546 -1056.02 GPRESSAVG: 1352400 551.74 -23.1537 163.293 -21.6695 571.869 115.953 184.1 97.8198 -1056.96 ENERGY: 1352400 6552.6127 12272.1534 5005.5121 256.8684 -113037.6974 1007.0358 0.9384 0.0000 35087.9007 -52854.6760 307.4184 -87942.5766 -52679.3313 309.3577 -12062.2947 23.7621 456933.1899 25.7056 22.2177 SMD 1352500 -16.9071 -7.52518 -6.26529 0 0 -130.74 PRESSURE: 1352500 -11848 30.3202 66.5176 30.3202 -12295.2 335.096 82.9101 327.753 -13735.5 GPRESSURE: 1352500 486.275 126.458 199.28 -31.9598 113.164 276.256 66.9626 316.072 -1449.44 PRESSAVG: 1352500 668.1 -47.0457 70.8285 -47.0457 600.137 128.818 78.2785 119.545 -1330.24 GPRESSAVG: 1352500 668.209 -55.3129 90.3226 -32.0382 593.919 130.77 71.4882 126.843 -1328.1 ENERGY: 1352500 6405.5675 12295.0595 4996.1579 262.8986 -113473.3392 1435.2349 0.8753 0.0000 35280.2449 -52797.3005 309.1036 -88077.5454 -52608.4635 309.8346 -12626.2425 -283.3320 456821.8151 -20.6686 -21.9921 SMD 1352600 -17.3803 -7.83274 -5.93261 0 0 -153.923 PRESSURE: 1352600 -11909.4 -286.507 13.7742 -286.507 -11290 308.649 28.5464 307.377 -13648.5 GPRESSURE: 1352600 255.874 -109.512 19.3719 -107.032 625.248 381.176 5.40434 259.588 -1370.3 PRESSAVG: 1352600 674.232 -14.9649 57.56 -14.9649 534.357 163.964 76.0095 159.208 -1199.62 GPRESSAVG: 1352600 669.065 -1.2345 50.2969 -17.7652 537.134 158.965 77.4511 164.399 -1203.13 ENERGY: 1352600 6420.0395 12172.5110 5002.5233 237.6805 -113338.6528 1306.2620 0.7856 0.0000 35437.7150 -52761.1359 310.4832 -88198.8508 -52570.8849 309.8880 -12282.6250 -163.0585 457396.3212 2.9894 1.0237 SMD 1352700 -17.5111 -7.57696 -6.21528 0 0 -134.353 PRESSURE: 1352700 -11267 -19.2247 141.036 -19.2247 -10886.9 52.208 154.928 53.0981 -12893 GPRESSURE: 1352700 785.051 96.3053 69.6086 142.703 717.697 74.0247 200.55 176.175 -1047.2 PRESSAVG: 1352700 689.159 -24.0032 193.145 -24.0032 515.366 126.844 205.196 126.872 -1184.49 GPRESSAVG: 1352700 692.052 -31.8442 187.747 -23.3707 512.41 131.824 190.362 114.975 -1184.12 ENERGY: 1352700 6405.6198 12216.0308 4972.3701 259.6563 -113279.9997 1317.1289 0.6266 0.0000 35332.5500 -52776.0173 309.5618 -88108.5673 -52594.8415 309.5046 -11682.2707 151.8492 457459.8034 6.6795 6.7818 SMD 1352800 -17.4511 -8.02228 -6.84453 0 0 -90.703 PRESSURE: 1352800 -11283.4 -270.761 -10.1304 -270.761 -11823.3 195.446 -9.81988 192.376 -12996.7 GPRESSURE: 1352800 1013.57 -225.924 222.09 -165.236 468.603 75.6 183.732 181.754 -1110.7 PRESSAVG: 1352800 671.722 -55.2003 21.3473 -55.2003 382.97 192.029 28.5636 189.632 -1171.33 GPRESSAVG: 1352800 675.541 -49.7274 28.8682 -66.82 395.483 183.346 37.4327 195.831 -1167.27 ENERGY: 1352800 6461.6929 12124.5483 5013.9336 235.8539 -113371.6610 1251.5195 0.6007 0.0000 35495.8128 -52787.6992 310.9922 -88283.5121 -52599.0764 310.0415 -12034.4919 123.8247 455889.8435 -38.8777 -32.0824 SMD 1352900 -17.5635 -8.05753 -6.6174 0 0 -106.553 PRESSURE: 1352900 -11255.4 -312.804 -45.2685 -312.804 -12058.7 556.325 -41.6527 559.771 -13170.4 GPRESSURE: 1352900 839.456 -149.563 -162.55 -87.0225 475.414 207.003 -57.7852 396.178 -1090.35 PRESSAVG: 1352900 786.648 11.0987 27.9608 11.0987 344.688 233.156 31.5664 233.653 -1041.05 GPRESSAVG: 1352900 785.353 4.82151 30.6467 24.0624 344.591 239.293 32.3969 220.679 -1038.1 ENERGY: 1352900 6431.7692 12200.5919 4997.8101 238.7408 -113387.0894 1328.0964 0.4660 0.0000 35434.3040 -52755.3111 310.4533 -88189.6151 -52560.9173 310.3330 -12161.5125 74.8395 455572.5112 30.0963 30.6134 SMD 1353000 -17.3247 -7.86235 -6.42912 0 0 -119.704 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1353000 -11763.3 -239.033 84.8946 -239.033 -12442.9 505.091 92.2044 499.32 -13065 GPRESSURE: 1353000 327.364 -178.112 -4.13023 -65.3254 73.8806 372.281 153.231 293.503 -1232 PRESSAVG: 1353000 693.715 -123.76 27.4973 -123.76 400.554 170.88 34.1425 169.429 -1110.14 GPRESSAVG: 1353000 693.14 -123.216 21.5446 -113.483 392.825 172.707 38.4824 176.94 -1114.96 TIMING: 1353000 CPU: 31474, 0.0232814/step Wall: 31474, 0.0232814/step, 30.0524 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1353000 6402.3130 12331.9676 5028.5573 233.1886 -112821.7609 835.6777 1.0224 0.0000 35272.9704 -52716.0639 309.0398 -87989.0342 -52531.1101 309.6697 -12423.7265 -276.9198 456721.7200 -5.2903 -9.6645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1353000 WRITING COORDINATES TO DCD FILE AT STEP 1353000 WRITING COORDINATES TO RESTART FILE AT STEP 1353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1353000 FINISHED WRITING RESTART VELOCITIES SMD 1353100 -17.2527 -8.35422 -6.64904 0 0 -104.494 PRESSURE: 1353100 -11450.3 57.9116 -126.41 57.9116 -11974.8 370.584 -105.779 354.653 -13203.8 GPRESSURE: 1353100 759.708 -75.3163 -27.3898 66.6391 324.292 253.407 47.124 195.734 -1088.26 PRESSAVG: 1353100 627.419 2.07206 5.98481 2.07206 396.337 161.529 17.1367 152.795 -999.568 GPRESSAVG: 1353100 632.725 -10.2328 8.34626 -12.9443 389.7 162.903 22.7569 162.037 -993.868 ENERGY: 1353100 6527.2057 12196.2729 5049.4622 260.8021 -113196.7045 1290.5534 2.1274 0.0000 35306.0518 -52564.2290 309.3297 -87870.2808 -52381.7211 310.2321 -12209.6251 -1.4191 456038.5917 8.0629 9.5190 SMD 1353200 -17.7512 -8.73078 -6.38195 0 0 -123.121 PRESSURE: 1353200 -11414.6 -198.783 258.985 -198.783 -12283.6 205.615 275.963 197.103 -13460.5 GPRESSURE: 1353200 733.913 -96.7946 368.153 -131.546 402.72 275.212 151.654 249.725 -1391.61 PRESSAVG: 1353200 637.426 -109.814 48.9553 -109.814 425.498 208.671 65.3495 193.941 -1075.62 GPRESSAVG: 1353200 636.273 -96.139 40.9817 -117.911 435.612 207.066 51.3713 185.155 -1082.44 ENERGY: 1353200 6365.2523 12333.1900 5091.0832 264.7624 -113195.4769 1243.6439 0.7612 0.0000 35285.5521 -52611.2319 309.1501 -87896.7840 -52423.1860 310.9173 -12386.2495 -84.9910 456249.9726 -4.2317 -3.5197 SMD 1353300 -17.8371 -8.31016 -6.64652 0 0 -104.808 PRESSURE: 1353300 -11827.1 -233.781 -198.997 -233.781 -12105.8 -6.12137 -175.542 -24.48 -12917.2 GPRESSURE: 1353300 494.984 -111.779 -75.846 15.4513 562.268 192.316 13.372 191.408 -926.472 PRESSAVG: 1353300 664.418 -4.86572 -4.18007 -4.86572 434.194 75.7265 16.5508 61.9555 -1165.93 GPRESSAVG: 1353300 662.144 -8.78045 4.04027 7.81167 431.44 67.3609 28.3373 66.7133 -1172.44 ENERGY: 1353300 6476.0753 12295.0873 5035.3106 245.6760 -113276.2019 1159.1513 2.0953 0.0000 35398.4348 -52664.3713 310.1391 -88062.8062 -52474.7356 310.5158 -12283.3644 43.5934 456898.7246 -22.4401 -26.2847 SMD 1353400 -17.7666 -8.76134 -6.56902 0 0 -110.262 PRESSURE: 1353400 -11820.9 -433.196 41.6703 -433.196 -12241.8 486.175 59.7599 461.967 -12878 GPRESSURE: 1353400 397.254 -275.33 266.193 -211.17 264.678 322.718 121.631 229.483 -871.031 PRESSAVG: 1353400 651.149 -126.32 -34.3804 -126.32 438.365 97.4845 -11.487 77.1036 -1065.52 GPRESSAVG: 1353400 645.308 -114.146 -40.8518 -132.315 439.888 112.682 -13.7683 70.5384 -1062.1 ENERGY: 1353400 6401.9889 12207.3779 5093.3722 249.3727 -113147.7382 1268.1481 2.7822 0.0000 35259.6769 -52665.0193 308.9234 -87924.6963 -52481.7200 310.0421 -12313.5771 -69.6997 456764.7096 7.9990 7.6993 SMD 1353500 -17.3847 -7.8875 -5.87067 0 0 -158.852 PRESSURE: 1353500 -12033 -62.8087 -178.97 -62.8087 -12426.3 25.1686 -153.943 6.88396 -13201.9 GPRESSURE: 1353500 239.16 -77.6791 -184.622 -75.3401 154.262 -46.8478 -311.92 5.34155 -1289.58 PRESSAVG: 1353500 693.958 -142.047 -23.494 -142.047 389.73 158.243 -3.82723 138.335 -1049.02 GPRESSAVG: 1353500 700.558 -150.385 -14.4379 -139.174 395.427 141.946 -1.31787 128.753 -1052.04 ENERGY: 1353500 6392.9153 12345.1103 5034.4409 246.0327 -113116.1515 1180.6214 3.0766 0.0000 35260.7829 -52653.1716 308.9330 -87913.9544 -52467.5580 310.5955 -12553.7476 -298.7181 456686.6507 11.5576 14.6476 SMD 1353600 -17.5161 -7.18504 -6.35249 0 0 -125.445 PRESSURE: 1353600 -10962.6 -169.118 -257.662 -169.118 -11523.3 338.959 -234.973 317.739 -12698.6 GPRESSURE: 1353600 1482.08 -5.27516 -129.7 81.4271 814.259 40.1256 -266.439 105.277 -488.824 PRESSAVG: 1353600 759.855 -19.168 23.2969 -19.168 374.797 -84.5806 47.9643 -102.951 -1139.34 GPRESSAVG: 1353600 760.071 -25.552 22.5792 -20.9911 367.516 -76.2529 52.6224 -89.8224 -1134.41 ENERGY: 1353600 6280.7856 12223.4160 5091.7539 228.9160 -113440.8701 1431.9032 2.7585 0.0000 35526.9648 -52654.3723 311.2652 -88181.3370 -52463.2625 310.9986 -11728.1740 602.5040 455553.8583 -1.5613 -2.2750 SMD 1353700 -17.8727 -6.74406 -6.39493 0 0 -122.566 PRESSURE: 1353700 -11425.8 201.748 -216.924 201.748 -12310.7 -14.9071 -193.429 -35.7711 -13593.7 GPRESSURE: 1353700 547.726 154.826 -136.565 185.373 236.719 -56.4769 -42.0349 -26.9049 -1591.18 PRESSAVG: 1353700 755.517 -20.2909 18.12 -20.2909 427.233 66.7678 38.5452 47.1749 -1092.5 GPRESSAVG: 1353700 755.099 -17.8018 6.47856 -12.1583 418.308 62.5613 26.4363 54.1468 -1083.3 ENERGY: 1353700 6353.2757 12406.4155 5060.1770 261.0763 -113380.5738 1255.6866 3.4288 0.0000 35480.4098 -52560.1041 310.8573 -88040.5139 -52370.8661 310.9715 -12443.4200 -268.9118 456625.2937 30.0817 30.0346 SMD 1353800 -18.2751 -6.71801 -5.57322 0 0 -179.727 PRESSURE: 1353800 -11348.9 130.478 -181.216 130.478 -12537.4 -89.4052 -163.239 -121.874 -13367.5 GPRESSURE: 1353800 418.607 -98.0646 41.1021 32.3587 -89.5694 -76.2393 -47.0089 -44.1676 -1503.38 PRESSAVG: 1353800 798.73 -27.2878 91.6699 -27.2878 343.498 -0.869261 111.618 -24.7086 -1163.62 GPRESSAVG: 1353800 797.94 -17.2153 105.906 -42.47 353.505 4.84862 115.851 -32.7575 -1171.79 ENERGY: 1353800 6381.2867 12214.1777 5046.8614 254.6052 -112999.5648 980.0487 3.9792 0.0000 35442.9332 -52675.6727 310.5289 -88118.6059 -52489.6758 310.6353 -12417.9334 -391.4489 457566.6227 -7.1309 -6.7823 SMD 1353900 -17.9111 -6.44294 -5.77862 0 0 -165.525 PRESSURE: 1353900 -11408.9 460.07 293.034 460.07 -11803.3 -43.1574 301.25 -71.2402 -12785.6 GPRESSURE: 1353900 955.22 297.57 334.335 165.879 427.824 63.6054 254.537 197.781 -843.314 PRESSAVG: 1353900 754.807 157.272 129.594 157.272 394.833 71.5014 143.669 37.2656 -1138.62 GPRESSAVG: 1353900 752.554 150.259 124.862 174.339 402.233 63.2684 135.35 44.8215 -1138.87 ENERGY: 1353900 6397.8877 12465.1942 5091.8180 277.1427 -113349.8607 1326.8975 2.4038 0.0000 35172.9982 -52615.5185 308.1639 -87788.5166 -52426.5387 310.2299 -11999.2557 179.9100 456491.8834 3.6735 5.3056 SMD 1354000 -16.9801 -7.26766 -5.71623 0 0 -169.929 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1354000 -11369.7 80.3526 122.147 80.3526 -11904 -19.0234 121.951 -27.8308 -13364.3 GPRESSURE: 1354000 892.873 -4.57105 32.9833 146.802 658.045 -11.4094 293.715 135.446 -1052.31 PRESSAVG: 1354000 772.513 94.1325 124.12 94.1325 350.717 71.2554 124.945 53.232 -1144.32 GPRESSAVG: 1354000 768.243 90.1297 123.256 91.2441 342.378 76.0242 129.058 46.7246 -1136.91 TIMING: 1354000 CPU: 31497.1, 0.0231815/step Wall: 31497.1, 0.0231815/step, 29.917 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1354000 6422.9010 12452.2414 4965.9035 240.5276 -113458.7151 1382.2112 1.3436 0.0000 35307.4267 -52686.1601 309.3417 -87993.5868 -52504.3182 311.2991 -12212.6629 166.2028 456567.0690 -7.0310 -8.7626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1354000 WRITING COORDINATES TO DCD FILE AT STEP 1354000 WRITING COORDINATES TO RESTART FILE AT STEP 1354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1354000 FINISHED WRITING RESTART VELOCITIES SMD 1354100 -16.9852 -7.64425 -6.13703 0 0 -140.762 PRESSURE: 1354100 -11496.7 5.53104 -106.645 5.53104 -12156.1 -125.638 -108.762 -132.96 -13051.4 GPRESSURE: 1354100 633.287 152.079 -131.233 -12.1071 149.648 -49.2488 -8.14115 108.184 -1053.61 PRESSAVG: 1354100 701.711 67.0059 144.039 67.0059 400.079 -23.5427 142.96 -31.4434 -1075.18 GPRESSAVG: 1354100 700.848 71.6482 144.222 63.3229 399.059 -21.4411 152.811 -32.7977 -1087.29 ENERGY: 1354100 6353.9139 12282.9478 5022.2665 251.8396 -113182.1811 1217.9325 1.4057 0.0000 35179.6981 -52872.1770 308.2226 -88051.8751 -52690.0684 309.7922 -12234.7361 -90.2264 457095.6757 8.8701 4.2064 SMD 1354200 -17.5355 -8.11263 -5.50707 0 0 -184.6 PRESSURE: 1354200 -10722 -5.22106 -57.7181 -5.22106 -11418.8 169.93 -60.1511 160.996 -13161.8 GPRESSURE: 1354200 806.728 149.651 -42.1961 44.9504 534.126 80.9254 1.62502 -24.3508 -1085.83 PRESSAVG: 1354200 612.582 54.29 170.254 54.29 445.522 33.2638 170.072 26.8724 -1047.69 GPRESSAVG: 1354200 613.045 50.6515 159.505 59.851 442.396 34.6496 161.33 31.592 -1041.42 ENERGY: 1354200 6326.4664 12353.2660 5095.8920 237.8115 -113467.8590 1291.2690 1.1662 0.0000 35274.7169 -52887.2710 309.0551 -88161.9878 -52702.6399 309.4940 -11767.5296 85.0079 456167.9142 3.4715 4.6733 SMD 1354300 -18.0331 -8.41052 -6.16199 0 0 -139.167 PRESSURE: 1354300 -11559.9 177.625 -196.28 177.625 -11441.7 -37.9468 -195.295 -38.0568 -12873.5 GPRESSURE: 1354300 678.299 49.2287 -87.144 204.153 1004.47 -50.3119 -26.9088 81.1315 -869.288 PRESSAVG: 1354300 557.417 46.1791 -7.77708 46.1791 475.77 20.7319 -7.45525 14.2311 -1100.33 GPRESSAVG: 1354300 570.197 44.4139 0.110008 42.1807 483.753 18.2138 3.13166 6.42508 -1095.02 ENERGY: 1354300 6427.7998 12287.6275 5086.1559 245.9993 -113169.8454 1083.7273 1.0501 0.0000 35160.0339 -52877.4517 308.0503 -88037.4856 -52693.5327 309.3422 -11958.3285 271.1604 456282.8165 -22.3800 -13.6910 SMD 1354400 -18.1293 -8.57917 -6.64199 0 0 -105.886 PRESSURE: 1354400 -11523.4 81.2143 4.26484 81.2143 -11874.5 188.157 6.76498 191.951 -13158.2 GPRESSURE: 1354400 756.836 193.314 -65.1655 181.962 353.98 -57.9295 -17.0304 81.4081 -1139.09 PRESSAVG: 1354400 577.7 45.7029 56.9035 45.7029 367.597 -20.1412 57.4146 -19.7598 -955.143 GPRESSAVG: 1354400 578.692 52.2291 61.1156 47.9083 366.143 -19.6432 42.1464 -17.7885 -965.408 ENERGY: 1354400 6395.2497 12284.6067 5051.3243 248.6632 -113067.4358 1081.0372 0.5502 0.0000 35141.6831 -52864.3214 307.8896 -88006.0045 -52674.2518 308.8647 -12185.3605 -9.4243 456873.4885 -3.2819 -6.8575 SMD 1354500 -18.0577 -8.49976 -6.67921 0 0 -103.37 PRESSURE: 1354500 -12223.6 41.0375 214.986 41.0375 -12642.1 57.2547 222.803 63.9471 -13719.4 GPRESSURE: 1354500 -37.7528 75.929 176.178 226.966 -392.555 -53.0782 54.229 50.7431 -1614.05 PRESSAVG: 1354500 670.773 69.491 109.316 69.491 370.567 13.1025 111.892 21.368 -1062.37 GPRESSAVG: 1354500 664.7 59.1042 109.296 83.3396 365.661 19.5954 118.504 19.5878 -1057.46 ENERGY: 1354500 6428.3398 12204.6363 5043.1008 249.0361 -112972.0992 947.1669 0.3200 0.0000 35307.7462 -52791.7532 309.3445 -88099.4994 -52607.1648 308.9014 -12861.6979 -681.4540 457796.9262 -7.0087 -9.0335 SMD 1354600 -18.2614 -8.49933 -6.21327 0 0 -135.813 PRESSURE: 1354600 -11922.2 102.015 -70.1762 102.015 -12065.2 13.6177 -63.7253 14.802 -13819.5 GPRESSURE: 1354600 498.43 -76.7493 -36.7763 0.278488 147.103 -155.896 -165.51 25.7161 -1314 PRESSAVG: 1354600 643.06 162.393 -49.7397 162.393 395.851 24.8063 -41.4432 27.0834 -975.957 GPRESSAVG: 1354600 643.268 178.381 -48.1996 132.371 390.017 20.5059 -43.1862 29.0619 -970.973 ENERGY: 1354600 6427.0172 12261.5106 5059.3250 243.1021 -113208.6146 1166.8647 0.4742 0.0000 35265.1181 -52785.2026 308.9710 -88050.3207 -52602.6419 310.1170 -12602.3011 -222.8235 456522.7399 20.9846 20.7707 SMD 1354700 -17.5759 -7.91523 -6.69874 0 0 -102.153 PRESSURE: 1354700 -11341.3 101.162 -151.888 101.162 -11716.8 -86.5768 -143.084 -94.0342 -13366 GPRESSURE: 1354700 819.938 -31.6852 -71.2992 -81.9356 425.011 118.01 -124.69 37.7488 -1075.38 PRESSAVG: 1354700 566.175 -6.07707 -56.8243 -6.07707 400.05 47.7633 -49.9154 44.8216 -1077.34 GPRESSAVG: 1354700 567.121 -11.1317 -49.1569 4.42889 399.814 43.638 -42.8161 43.151 -1087.41 ENERGY: 1354700 6370.7208 12328.6860 5079.8045 231.4527 -113200.7112 1093.9431 1.0671 0.0000 35465.2084 -52629.8287 310.7241 -88095.0371 -52449.3861 310.6443 -12141.3918 56.5222 456478.9128 -37.0380 -40.1573 SMD 1354800 -17.3805 -8.41958 -6.09417 0 0 -144.227 PRESSURE: 1354800 -11049.6 -30.9681 -59.2734 -30.9681 -11653.4 -308.199 -54.4862 -306.743 -13231.8 GPRESSURE: 1354800 572.423 132.339 32.3811 -145.46 242.009 -101.186 8.65864 -54.9829 -1209.26 PRESSAVG: 1354800 781.195 73.3649 78.1855 73.3649 289.426 -15.23 82.8435 -17.5271 -1106.22 GPRESSAVG: 1354800 778.639 77.4051 72.4347 66.755 288.285 -11.1485 83.6974 -1.75664 -1107.37 ENERGY: 1354800 6343.4673 12425.7711 5071.8356 249.6943 -113042.3177 1028.3876 1.3426 0.0000 35223.6975 -52698.1218 308.6081 -87921.8193 -52508.2088 310.4271 -11978.2732 -131.6101 456986.8853 -11.8663 -13.4823 SMD 1354900 -17.229 -8.11114 -5.99936 0 0 -150.884 PRESSURE: 1354900 -11700.1 140.692 -234.985 140.692 -11260.8 -289.425 -230.974 -297.113 -13539.5 GPRESSURE: 1354900 529.97 24.6824 -139.68 149.163 746.331 -7.01709 -65.3208 -115.86 -1088.72 PRESSAVG: 1354900 756.013 7.00087 116.624 7.00087 430.414 -45.1627 124.276 -49.2852 -1183.67 GPRESSAVG: 1354900 756.227 4.71359 112.908 15.146 445.102 -42.5293 119.464 -60.987 -1175.02 ENERGY: 1354900 6398.7379 12255.5451 4985.2948 250.1100 -113525.7967 1368.0394 1.1285 0.0000 35536.2890 -52730.6520 311.3469 -88266.9410 -52540.8707 310.7188 -12166.7741 62.5270 456314.5865 0.9189 8.7689 SMD 1355000 -17.8173 -7.97832 -6.26356 0 0 -132.597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1355000 -11601.1 38.9075 173.442 38.9075 -11543.6 -9.92744 174.412 -22.5907 -13007 GPRESSURE: 1355000 755.549 -81.9598 167.489 75.1548 671.8 -95.1276 218.234 202.966 -1005.43 PRESSAVG: 1355000 699.767 -24.5027 106.531 -24.5027 338.426 32.8701 109.279 23.9139 -1086.81 GPRESSAVG: 1355000 702.961 -34.8089 99.5158 -22.6043 332.789 30.2297 111.356 22.4987 -1085.96 TIMING: 1355000 CPU: 31520.4, 0.0232945/step Wall: 31520.4, 0.0232945/step, 30.0564 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1355000 6376.2213 12193.9095 5046.1428 269.1842 -113173.9030 1074.1578 1.0242 0.0000 35521.0264 -52692.2369 311.2131 -88213.2633 -52504.6218 311.1888 -12050.5791 140.6401 455634.2358 -16.2040 -16.7358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1355000 WRITING COORDINATES TO DCD FILE AT STEP 1355000 WRITING COORDINATES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART VELOCITIES SMD 1355100 -18.0029 -7.8787 -6.25981 0 0 -132.927 PRESSURE: 1355100 -11306.6 56.4886 149.084 56.4886 -11985.2 -164.236 142.802 -175.218 -13385.1 GPRESSURE: 1355100 644.371 56.7823 -9.91072 246.59 221.103 164.33 173.333 47.139 -1326.96 PRESSAVG: 1355100 740.514 5.69523 137.197 5.69523 526.734 61.1863 134.602 50.6303 -1248.87 GPRESSAVG: 1355100 732.298 7.37212 137.413 9.2432 524.679 64.8803 134.908 56.2946 -1249.9 ENERGY: 1355100 6337.9658 12449.1618 5007.2654 264.9473 -113058.8643 1090.2426 1.0369 0.0000 35249.3441 -52658.9005 308.8328 -87908.2446 -52471.4842 310.7650 -12225.6270 -153.8293 455992.1019 6.1268 2.3579 SMD 1355200 -17.6029 -7.49192 -6.22388 0 0 -135.492 PRESSURE: 1355200 -11538.5 182.571 158.814 182.571 -11922.9 -339.012 158.537 -353.871 -13366.8 GPRESSURE: 1355200 548.366 96.4856 22.6405 56.5216 408.11 -62.0821 31.5696 -77.853 -1202.56 PRESSAVG: 1355200 698.821 -64.9438 90.7247 -64.9438 490.189 25.3356 87.6457 10.7584 -1147.19 GPRESSAVG: 1355200 695.827 -60.543 95.1374 -64.6645 496.489 27.2411 85.9697 9.62274 -1149.63 ENERGY: 1355200 6393.3577 12349.3222 5097.6997 246.8724 -113017.0318 1108.7361 1.1209 0.0000 35151.1840 -52668.7388 307.9728 -87819.9228 -52482.1055 310.6195 -12276.0794 -82.0283 455906.4341 13.9391 14.2284 SMD 1355300 -17.4965 -8.08456 -6.26381 0 0 -132.787 PRESSURE: 1355300 -11553.7 181.7 -62.9861 181.7 -11375.5 -48.9972 -64.5717 -71.1273 -12851.4 GPRESSURE: 1355300 670.405 46.4012 123.317 -33.7542 884.832 204.393 15.6674 221.761 -708.332 PRESSAVG: 1355300 688.755 3.25624 -45.4368 3.25624 429.345 6.4951 -50.5003 -9.44803 -1174.42 GPRESSAVG: 1355300 697.449 13.4616 -42.1842 -6.24682 424.44 10.6832 -56.3658 -10.2463 -1178.28 ENERGY: 1355300 6322.4814 12359.7795 5031.6016 245.6562 -113331.2097 1302.5578 1.7883 0.0000 35427.8954 -52639.4495 310.3972 -88067.3449 -52452.1003 309.9331 -11926.8765 282.3016 454667.3642 -18.7725 -18.7957 SMD 1355400 -17.6445 -8.28208 -6.26043 0 0 -133.092 PRESSURE: 1355400 -11299.4 -76.1322 -348.024 -76.1322 -11391.3 -169.636 -344.315 -194.397 -13563.9 GPRESSURE: 1355400 987.169 -76.5709 -146.139 -19.0769 720.194 -49.103 -259.202 91.1102 -1066.53 PRESSAVG: 1355400 574.294 -41.0826 -76.382 -41.0826 429.05 39.3428 -72.527 15.4462 -1035.87 GPRESSAVG: 1355400 570.789 -54.4482 -70.9512 -31.8589 429.888 28.8621 -75.9359 7.9498 -1029.96 ENERGY: 1355400 6425.1117 12306.8278 5064.0781 229.7004 -113422.8429 1310.6276 1.6545 0.0000 35391.6531 -52693.1898 310.0797 -88084.8429 -52507.0956 311.0843 -12084.9062 213.6121 455375.7223 -10.8412 -9.7608 SMD 1355500 -18.0143 -8.42466 -6.12027 0 0 -142.9 PRESSURE: 1355500 -11429.2 -263.546 -278.216 -263.546 -11833.8 191.796 -266.891 169.772 -13467.6 GPRESSURE: 1355500 748.019 -170.242 -69.2626 -33.4981 492.729 436.041 -106.803 160.327 -1127.36 PRESSAVG: 1355500 596.209 -105.095 71.9956 -105.095 497.269 89.4145 77.7043 65.763 -1071.82 GPRESSAVG: 1355500 598.286 -90.0408 57.5493 -109.548 501.097 96.8687 96.5377 65.2061 -1079.94 ENERGY: 1355500 6330.4867 12353.6336 5046.0704 258.2705 -112629.1253 853.9792 1.7907 0.0000 35043.8441 -52741.0502 307.0324 -87784.8943 -52557.1189 309.1807 -12243.5442 37.7971 455795.7913 7.2186 6.4799 SMD 1355600 -17.8974 -8.62829 -5.81158 0 0 -164.416 PRESSURE: 1355600 -11753 -453.407 72.9226 -453.407 -11927 -141.904 84.5984 -163.793 -14223.9 GPRESSURE: 1355600 511.642 -223.21 79.8802 -268.221 255.131 -119.477 115.141 -204.479 -2023.62 PRESSAVG: 1355600 710.869 -28.6191 26.8678 -28.6191 381.29 32.5424 33.5167 12.2466 -1168.21 GPRESSAVG: 1355600 704.261 -32.1651 28.2058 -34.507 377.411 20.6103 22.4048 15.5146 -1158.52 ENERGY: 1355600 6384.8641 12281.3416 5061.5349 249.2348 -112971.7889 858.0398 1.4647 0.0000 35315.2923 -52820.0168 309.4106 -88135.3091 -52632.2003 309.2902 -12634.6337 -418.9495 455959.5880 -25.3520 -25.6148 SMD 1355700 -17.6717 -9.14672 -5.70031 0 0 -172.217 PRESSURE: 1355700 -11698.8 58.0626 172.849 58.0626 -11967.7 -111.957 181.681 -117.53 -13880.8 GPRESSURE: 1355700 592.069 37.8009 171.151 -28.3281 364.483 -53.7551 117.074 -83.2144 -1718.79 PRESSAVG: 1355700 747.481 38.1857 95.1857 38.1857 517.5 -54.8231 104.114 -68.4148 -1210.45 GPRESSAVG: 1355700 746.733 24.4381 101.965 32.7252 517.878 -46.8728 94.2231 -70.9789 -1218.5 ENERGY: 1355700 6375.4175 12330.3828 4962.4967 260.0891 -113284.9879 1164.2707 0.9596 0.0000 35283.6049 -52907.7666 309.1330 -88191.3715 -52727.3072 310.5236 -12515.7375 -254.0787 454819.9914 18.1754 15.3715 SMD 1355800 -17.6798 -9.00877 -5.80032 0 0 -165.338 PRESSURE: 1355800 -11577.8 -217.206 432.944 -217.206 -12090.2 13.9633 450.723 16.7677 -13410 GPRESSURE: 1355800 1015.23 -37.3749 325.733 -100.544 319.475 62.3244 205.22 27.521 -1255.56 PRESSAVG: 1355800 797.543 -59.9329 128.695 -59.9329 360.881 16.8258 140.929 16.1894 -1214.62 GPRESSAVG: 1355800 807.191 -57.1692 129.296 -46.3428 360.509 18.9382 149.728 13.6403 -1211.87 ENERGY: 1355800 6391.4002 12225.1700 5017.6698 250.9038 -113156.1557 954.9203 1.2756 0.0000 35294.0801 -53020.7359 309.2248 -88314.8160 -52838.7422 309.3238 -12359.3567 26.3788 454959.7192 -18.7314 -14.7224 SMD 1355900 -17.9386 -8.24547 -6.14914 0 0 -141.172 PRESSURE: 1355900 -10608.5 -195.193 1.74394 -195.193 -11674.7 22.4066 22.0862 22.2843 -13043.6 GPRESSURE: 1355900 1164.3 -10.6515 -96.6305 -147.049 455.641 -101.521 -4.00727 65.0724 -1079.68 PRESSAVG: 1355900 929.421 23.1283 119.754 23.1283 255.65 94.7146 135.007 96.537 -1109.31 GPRESSAVG: 1355900 924.905 28.074 114.295 14.7537 258.448 88.7907 140.898 101.431 -1113.78 ENERGY: 1355900 6335.0955 12265.1972 5046.3881 270.5989 -113376.2817 1186.6358 0.8107 0.0000 35176.9968 -53094.5588 308.1990 -88271.5556 -52908.0526 310.0262 -11775.5929 180.0899 454490.5035 25.2537 23.1913 SMD 1356000 -18.3272 -7.36115 -6.42951 0 0 -121.761 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1356000 -11857.7 30.2776 812.671 30.2776 -11716.3 178.542 817.066 178.382 -13148.2 GPRESSURE: 1356000 496.352 199.715 625.81 62.7534 409.34 95.5252 627.971 116.235 -1188.7 PRESSAVG: 1356000 762.346 -67.3459 223.624 -67.3459 265.196 127.156 237.826 127.504 -1083.66 GPRESSAVG: 1356000 764.58 -59.7905 220.57 -72.5556 264.473 124.563 232.019 129.168 -1084.25 TIMING: 1356000 CPU: 31543.6, 0.0231814/step Wall: 31543.6, 0.0231814/step, 29.904 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1356000 6365.5001 12221.1568 4991.8190 244.4709 -113801.4734 1402.3593 0.0799 0.0000 35428.2828 -53147.8046 310.4006 -88576.0874 -52962.3741 309.8158 -12240.7405 -94.3377 454779.8751 -18.7069 -18.3979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1356000 WRITING COORDINATES TO DCD FILE AT STEP 1356000 WRITING COORDINATES TO RESTART FILE AT STEP 1356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1356000 FINISHED WRITING RESTART VELOCITIES SMD 1356100 -18.1661 -7.20686 -6.14436 0 0 -141.642 PRESSURE: 1356100 -11284.3 -152.379 386.071 -152.379 -11739.3 315.023 386.272 309.129 -13234.4 GPRESSURE: 1356100 854.385 -252.907 248.09 -152.175 593.232 121.366 335.941 124.806 -1304.76 PRESSAVG: 1356100 755.945 -105.092 330.254 -105.092 403.513 16.1319 329.892 14.6195 -1044.51 GPRESSAVG: 1356100 764.215 -122.928 326.804 -105.249 401.137 18.0553 325.052 16.8957 -1038.51 ENERGY: 1356100 6410.6436 12288.5848 5030.5699 275.3009 -113729.4272 1319.8791 0.3236 0.0000 35263.5093 -53140.6161 308.9569 -88404.1254 -52955.7648 309.3453 -12086.0121 47.6185 455471.6276 38.3146 42.2803 SMD 1356200 -17.8658 -7.35135 -6.28606 0 0 -131.867 PRESSURE: 1356200 -11602.4 11.1048 418.664 11.1048 -11994.3 415.49 422.138 411.049 -13418 GPRESSURE: 1356200 830.642 36.0898 345.885 89.4797 240.706 245.98 453.758 209.001 -1406.52 PRESSAVG: 1356200 695.949 -54.5804 108.314 -54.5804 416.028 128.997 114.36 124.014 -1165.21 GPRESSAVG: 1356200 692.096 -45.793 103.479 -40.8896 422.5 140.638 115.333 118.926 -1173.21 ENERGY: 1356200 6277.3234 12287.3515 5025.7509 247.0510 -113820.3287 1518.7123 0.4248 0.0000 35340.1250 -53123.5898 309.6282 -88463.7148 -52936.5348 309.7764 -12338.2738 -111.7238 455393.2896 -17.7438 -19.5393 LDB: ============= START OF LOAD BALANCING ============== 31592.7 LDB: ============== END OF LOAD BALANCING =============== 31592.7 SMD 1356300 -17.5441 -7.33849 -6.10282 0 0 -144.668 PRESSURE: 1356300 -11782.1 -10.9472 766.702 -10.9472 -11759.6 274.27 772.483 270.567 -13222.4 GPRESSURE: 1356300 678.261 7.92692 418.806 286.053 518.372 199.689 284.5 230.406 -1057.22 PRESSAVG: 1356300 736.021 -86.9499 152.484 -86.9499 461.633 156.906 155.067 150.702 -1109.76 GPRESSAVG: 1356300 736.719 -82.1861 162.332 -80.4544 451.118 152.535 158.038 135.471 -1098.48 ENERGY: 1356300 6282.6458 12203.5863 5078.7571 234.4177 -113739.6405 1296.6251 0.7299 0.0000 35552.2993 -53090.5792 311.4871 -88642.8786 -52895.4626 309.3843 -12254.7154 46.4715 454560.5844 29.2982 29.7852 LDB: ============= START OF LOAD BALANCING ============== 31595 LDB: TIME 31595 LOAD: AVG 1.54008 MAX 1.60869 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2577 LDB: TIME 31595 LOAD: AVG 1.54008 MAX 1.60869 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2577 LDB: ============== END OF LOAD BALANCING =============== 31595 SMD 1356400 -17.2359 -7.79127 -6.19612 0 0 -138.255 PRESSURE: 1356400 -11443.3 -359.862 313.641 -359.862 -11393.5 222.413 332.103 217.987 -12528.6 GPRESSURE: 1356400 1080.46 -205.883 102.846 -337.508 818.188 48.5405 361.753 -60.5211 -417.677 PRESSAVG: 1356400 733.532 -70.6494 201.172 -70.6494 421.873 122.482 217.61 117.633 -1096.28 GPRESSAVG: 1356400 738.473 -76.1044 206.98 -85.8349 424.065 111.379 223.201 137.069 -1102.12 ENERGY: 1356400 6321.2002 12104.8435 5062.0335 266.5012 -113800.8293 1518.5761 0.9439 0.0000 35438.7826 -53087.9483 310.4926 -88526.7310 -52899.0982 309.3658 -11788.4565 493.6560 454309.8525 19.7086 20.1383 SMD 1356500 -17.3197 -8.34656 -6.13311 0 0 -142.702 PRESSURE: 1356500 -11345.2 -286.691 116.059 -286.691 -12142 170.29 117.77 164.472 -12588.3 GPRESSURE: 1356500 795.857 -31.1748 137.507 -146.634 236.221 93.0253 172.998 196.263 -656.583 PRESSAVG: 1356500 828.332 -54.7952 225.907 -54.7952 347.963 72.2388 236.881 70.2185 -1105.32 GPRESSAVG: 1356500 813.393 -50.8191 221.639 -57.0387 342.964 86.1037 236.913 59.5028 -1099.4 ENERGY: 1356500 6351.7269 12300.2903 5058.9262 249.9507 -113733.3146 1460.9014 0.7085 0.0000 35269.9924 -53040.8182 309.0137 -88310.8106 -52857.2233 309.7308 -12025.1731 125.1648 454432.5643 23.6596 18.9841 SMD 1356600 -17.0967 -7.93548 -6.01766 0 0 -150.793 PRESSURE: 1356600 -11269.2 -389.208 -8.41053 -389.208 -11969.9 59.6973 2.47738 54.6932 -12482.6 GPRESSURE: 1356600 1068.61 -250.727 42.9379 -10.1255 555.925 63.2704 151.905 47.9338 -435.911 PRESSAVG: 1356600 613.238 -112.745 265.171 -112.745 468.046 126.341 270.974 116.794 -1050.37 GPRESSAVG: 1356600 616.424 -114.521 271.23 -108.511 474.82 121.595 271.07 120.101 -1050.67 ENERGY: 1356600 6391.1303 12215.0379 5017.3688 244.5531 -113597.6159 1418.8366 0.4025 0.0000 35177.5104 -53132.7763 308.2035 -88310.2867 -52949.0835 309.3189 -11907.2607 396.2076 455579.1794 10.3035 13.5237 SMD 1356700 -16.7556 -7.6348 -6.22899 0 0 -136.18 PRESSURE: 1356700 -11690.5 -275.362 242.058 -275.362 -11620.1 323.567 260.974 319.978 -13909.5 GPRESSURE: 1356700 623.533 -232.37 118.845 -432.327 517.963 159.412 271.091 419.188 -1505.47 PRESSAVG: 1356700 652.67 -148.169 269.305 -148.169 520.9 151.251 286.209 149.498 -1109.11 GPRESSAVG: 1356700 660.233 -147.555 266.53 -152.789 516.678 149.488 286.04 161.391 -1111.05 ENERGY: 1356700 6334.1519 12055.0106 4983.3929 245.4390 -113500.4425 1224.7014 0.7564 0.0000 35472.2851 -53184.7052 310.7861 -88656.9904 -52994.2914 309.7762 -12406.7165 -121.3239 455125.1673 21.4861 21.9531 SMD 1356800 -17.364 -7.88224 -5.87988 0 0 -160.505 PRESSURE: 1356800 -11148.4 -52.9036 290.712 -52.9036 -11821 -46.1149 302.085 -50.7017 -13626.8 GPRESSURE: 1356800 690.445 19.0943 339.897 -93.5838 561.811 94.8936 274.919 50.6803 -1438.42 PRESSAVG: 1356800 635.686 -37.3167 196.818 -37.3167 434.834 189.649 212.029 186.203 -1086.76 GPRESSAVG: 1356800 633.755 -36.547 185.974 -29.9088 434.466 194.919 215.004 184.502 -1090.96 ENERGY: 1356800 6398.4601 12157.8914 4993.1882 249.8054 -113442.5907 1222.5621 1.2799 0.0000 35241.9596 -53177.4441 308.7681 -88419.4036 -52990.9177 309.0939 -12198.7013 -62.0553 454826.6729 -5.4150 -7.5807 SMD 1356900 -17.2325 -7.98209 -6.26493 0 0 -133.822 PRESSURE: 1356900 -11045.5 -132.28 -16.2871 -132.28 -11344.5 3.48702 5.14872 -13.6393 -12822 GPRESSURE: 1356900 850.962 116.566 -65.8682 -93.9525 780.679 117.587 34.7621 101.029 -1035.58 PRESSAVG: 1356900 677.77 46.6775 203.378 46.6775 484.361 128.197 218.627 117.1 -1157.94 GPRESSAVG: 1356900 679.169 45.0725 205.97 51.7951 497.999 122.9 211.207 108.097 -1150.17 ENERGY: 1356900 6321.5893 12313.3449 5022.0541 263.7905 -113377.5048 1151.8558 1.6003 0.0000 35185.7757 -53117.4942 308.2759 -88303.2699 -52926.0849 309.2584 -11737.3163 198.6871 453945.4430 1.3963 9.0005 SMD 1357000 -17.5122 -8.44646 -6.1193 0 0 -144.009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1357000 -11876.2 -280.151 403.239 -280.151 -11683 443.243 424.955 430.79 -13105.8 GPRESSURE: 1357000 486.391 -26.8577 372.478 -34.0942 163.483 372.032 313.539 444.835 -1022.17 PRESSAVG: 1357000 582.329 -96.8783 155.109 -96.8783 510.367 154.794 177.618 138.005 -1184.14 GPRESSAVG: 1357000 586.793 -84.7671 159.52 -102.454 504.513 147.201 178.521 143.551 -1182.52 TIMING: 1357000 CPU: 31567, 0.0233538/step Wall: 31567, 0.0233538/step, 30.12 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1357000 6380.9886 12216.5881 5058.0127 248.5045 -113124.5546 759.5415 1.0573 0.0000 35264.1762 -53195.6858 308.9628 -88459.8620 -53011.8234 309.5796 -12221.6447 -124.0999 453971.8633 -30.4831 -30.4057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1357000 WRITING COORDINATES TO DCD FILE AT STEP 1357000 WRITING COORDINATES TO RESTART FILE AT STEP 1357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1357000 FINISHED WRITING RESTART VELOCITIES SMD 1357100 -17.822 -8.80083 -6.02185 0 0 -150.85 PRESSURE: 1357100 -11794.7 -257.503 549.593 -257.503 -11899.7 272.363 561.053 269.181 -13191.8 GPRESSURE: 1357100 875.523 -16.3335 312.575 104.473 547.696 205.843 267.627 303.238 -1127.51 PRESSAVG: 1357100 672.202 -24.8398 175.426 -24.8398 544.128 159.551 192.24 152.286 -1127.79 GPRESSAVG: 1357100 674.094 -41.4041 181.363 -27.4325 546.468 168.597 187.011 153.56 -1128.52 ENERGY: 1357100 6384.9482 12380.7175 5043.2981 238.8936 -113789.3371 1330.8632 0.6571 0.0000 35220.1744 -53189.7851 308.5773 -88409.9594 -53009.8059 309.6339 -12295.4167 98.5702 453515.9064 29.5138 30.6789 SMD 1357200 -17.5125 -8.23487 -6.06074 0 0 -148.217 PRESSURE: 1357200 -12064.9 -280.446 382.678 -280.446 -12414.5 401.618 388.343 401.642 -13876.4 GPRESSURE: 1357200 531.586 -14.3386 154.72 12.785 165.929 360.782 162.596 366.503 -1575.06 PRESSAVG: 1357200 677.583 50.4938 179.865 50.4938 516.13 282.917 187.7 280.944 -1105.3 GPRESSAVG: 1357200 675.291 58.1668 171.165 45.4537 513.864 282.134 194.744 270.511 -1106.81 ENERGY: 1357200 6443.5685 12134.0138 5039.3973 237.0465 -113525.6262 1150.4057 1.6805 0.0000 35365.8304 -53153.6834 309.8534 -88519.5139 -52974.8992 309.8150 -12785.2848 -292.5135 455132.8487 29.4711 27.4482 SMD 1357300 -16.7671 -7.40452 -5.96138 0 0 -155.19 PRESSURE: 1357300 -12088 16.9287 323.529 16.9287 -12254.2 241.217 343.765 239.654 -13836 GPRESSURE: 1357300 505.024 200.712 381.196 33.2544 312.696 9.34643 381.066 238.653 -1461.33 PRESSAVG: 1357300 587.633 20.3188 223.581 20.3188 556.348 206.432 236.746 204.957 -1185.32 GPRESSAVG: 1357300 576.963 18.3963 227.478 23.3828 556.892 210.972 237.72 206.943 -1190.46 ENERGY: 1357300 6431.3476 12312.1876 5045.7482 242.8124 -113439.8124 1194.9440 1.9782 0.0000 35097.4427 -53113.3516 307.5020 -88210.7943 -52929.0780 309.9067 -12726.0556 -214.5359 455780.2687 -13.7811 -18.8690 SMD 1357400 -16.4292 -7.04973 -6.12203 0 0 -144.097 PRESSURE: 1357400 -11903.9 -31.975 430.37 -31.975 -11269.9 143.59 448.291 130.154 -13230.6 GPRESSURE: 1357400 757.57 -19.0482 223.451 -102.158 1247.17 12.1637 340.606 62.4428 -1010.2 PRESSAVG: 1357400 517.402 11.0419 199.178 11.0419 678.611 120.373 216.885 109.482 -1175.68 GPRESSAVG: 1357400 525.555 0.0941391 195.326 7.15001 669.689 116.924 231.999 111.102 -1176.04 ENERGY: 1357400 6404.1145 12135.6118 4997.4856 275.6622 -113742.2253 1477.4137 2.2915 0.0000 35209.1183 -53240.5277 308.4804 -88449.6460 -53059.3573 309.6071 -12134.7737 331.5125 455265.7779 6.7790 6.4030 SMD 1357500 -15.9212 -6.76434 -6.08822 0 0 -146.516 PRESSURE: 1357500 -11432.6 131.787 408.25 131.787 -11794.4 255.003 428.805 244.335 -13474.2 GPRESSURE: 1357500 714.004 40.9725 291.2 -29.3188 422.011 306.799 429.137 468.071 -1395.1 PRESSAVG: 1357500 630.509 59.4369 168.156 59.4369 632.163 68.8169 189.536 56.2216 -1255.67 GPRESSAVG: 1357500 618.986 63.5167 171.723 64.5215 632.65 57.1335 183.526 61.7444 -1251.35 ENERGY: 1357500 6397.1369 12060.3329 5044.8852 248.9532 -113356.8882 1145.1450 2.4233 0.0000 35231.3885 -53226.6234 308.6755 -88458.0118 -53037.3416 309.3568 -12233.7200 -86.3606 456513.6235 2.3337 0.0954 SMD 1357600 -15.9211 -6.71454 -6.36935 0 0 -127.053 PRESSURE: 1357600 -11796.9 279.419 310.723 279.419 -11460 -165.626 326.488 -181.642 -13142.9 GPRESSURE: 1357600 506.938 146.372 344.508 206.687 189.264 -155.09 422.785 -24.0075 -1297.57 PRESSAVG: 1357600 567.017 110.617 215.829 110.617 581.68 79.9442 236.373 65.5519 -1235.18 GPRESSAVG: 1357600 577.07 115.876 210.657 117.913 579.471 86.8736 230.366 63.1454 -1241.06 ENERGY: 1357600 6373.2045 12285.0631 5033.2739 244.5659 -113260.9869 999.6910 2.2275 0.0000 35126.5768 -53196.3842 307.7572 -88322.9610 -53016.5920 308.7080 -12133.2590 -200.4559 455704.4072 -28.8286 -28.1745 SMD 1357700 -16.2243 -6.87149 -6.29445 0 0 -132.326 PRESSURE: 1357700 -11922.6 359.973 332.323 359.973 -11471.8 357.499 343.921 340.446 -13366.4 GPRESSURE: 1357700 427.848 96.3479 466.412 246.321 654.301 374.925 354.236 362.19 -1295.87 PRESSAVG: 1357700 659.369 82.6801 162.282 82.6801 506.36 49.8584 175.529 30.8454 -1236.81 GPRESSAVG: 1357700 664.654 74.693 167.414 85.8725 512.483 54.6396 170.967 23.2131 -1225.16 ENERGY: 1357700 6423.2470 12294.1161 5007.4834 264.9968 -113360.5276 1145.3980 1.2744 0.0000 35117.6778 -53106.3342 307.6793 -88224.0120 -52924.7910 309.0338 -12253.5946 -71.2402 455473.0499 -23.6949 -16.0080 SMD 1357800 -16.9015 -6.40226 -6.16567 0 0 -141.343 PRESSURE: 1357800 -11459.4 239.989 -77.3782 239.989 -11352.3 235.191 -58.4815 233.92 -12840.7 GPRESSURE: 1357800 545.235 147.938 42.4886 183.177 803.3 210.252 -72.0833 354.047 -1183.02 PRESSAVG: 1357800 672.28 40.9117 157.823 40.9117 572.732 70.2164 172.569 61.8417 -1202.07 GPRESSAVG: 1357800 667.022 50.5876 157.08 36.7586 580.548 63.176 175.394 70.0763 -1216.11 ENERGY: 1357800 6429.9097 12221.1311 4999.5886 252.7622 -113546.6001 1351.1800 0.9101 0.0000 35163.5046 -53127.6137 308.0808 -88291.1183 -52944.9200 309.3729 -11884.1035 55.1718 455382.9266 14.3147 10.4856 SMD 1357900 -16.9051 -6.10264 -6.44998 0 0 -121.659 PRESSURE: 1357900 -11838.1 -92.3445 347.632 -92.3445 -11264.5 -77.0013 365.518 -78.9321 -13451.4 GPRESSURE: 1357900 465.376 -110.771 330.715 -97.1025 694.015 -81.8007 275.915 -193.951 -1076.07 PRESSAVG: 1357900 610.104 29.3179 181.877 29.3179 549.872 94.3667 197.69 93.0366 -1146.79 GPRESSAVG: 1357900 608.259 27.7944 187.468 25.641 546.503 107.243 192.529 86.8475 -1136.23 ENERGY: 1357900 6393.4473 12223.7219 5009.9494 227.0904 -113361.0922 1261.5602 1.5728 0.0000 35166.2967 -53077.4534 308.1052 -88243.7501 -52900.9241 308.8559 -12184.6723 27.7741 455945.6451 4.3959 6.1769 SMD 1358000 -16.4686 -6.10256 -6.45557 0 0 -121.34 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1358000 -11428.2 -97.4038 403.901 -97.4038 -11154.6 158.653 420.824 148.621 -13561.3 GPRESSURE: 1358000 989.311 -86.1551 193.387 -344.85 1041.88 20.6941 135.883 46.3947 -963.12 PRESSAVG: 1358000 641.89 -20.7988 221.549 -20.7988 594.782 134.631 240.837 129.302 -1295.65 GPRESSAVG: 1358000 645.539 -23.8701 214.972 -29.269 591.889 132.36 234.195 131.722 -1287.17 TIMING: 1358000 CPU: 31590.2, 0.0232353/step Wall: 31590.2, 0.0232353/step, 29.9607 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1358000 6498.9371 12157.3060 4942.6043 255.0104 -113767.4247 1392.0166 1.4892 0.0000 35253.8906 -53266.1704 308.8727 -88520.0609 -53076.3309 309.4485 -12048.0243 356.0251 455228.9771 -19.6609 -16.5809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1358000 WRITING COORDINATES TO DCD FILE AT STEP 1358000 WRITING COORDINATES TO RESTART FILE AT STEP 1358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1358000 FINISHED WRITING RESTART VELOCITIES SMD 1358100 -16.8606 -6.02785 -6.5714 0 0 -113.362 PRESSURE: 1358100 -11811.3 -77.1746 358.093 -77.1746 -11669.7 -33.2961 376.563 -39.9495 -13673.1 GPRESSURE: 1358100 514.943 -76.3451 224.87 -179.114 513.829 37.6428 125.424 -1.88749 -1490.53 PRESSAVG: 1358100 549.635 11.4266 192.706 11.4266 568.298 121.003 209.675 111.595 -1117.47 GPRESSAVG: 1358100 550.619 11.9662 190.291 19.3909 557.082 113.01 219.063 111.694 -1130.98 ENERGY: 1358100 6376.4346 12126.8804 5093.9741 260.7500 -113581.4520 1185.2466 0.8675 0.0000 35241.0048 -53296.2939 308.7598 -88537.2987 -53107.1411 308.8099 -12384.6905 -153.9207 455745.5922 0.1549 -7.7610 SMD 1358200 -16.5745 -6.00062 -6.83468 0 0 -95.1392 PRESSURE: 1358200 -11581.6 85.5788 812.256 85.5788 -12158.9 116.375 831.639 111.636 -13686.2 GPRESSURE: 1358200 546.716 64.5632 393.155 112.892 180.055 10.55 544.793 85.5763 -1459.77 PRESSAVG: 1358200 640.367 25.3213 199.482 25.3213 550.608 126.934 212.772 121.362 -1097.07 GPRESSAVG: 1358200 635.325 25.0152 202.42 20.5569 558.07 127.699 222.598 121.866 -1096.82 ENERGY: 1358200 6411.9047 12153.6091 5010.1864 256.4067 -113107.8794 856.6269 0.7239 0.0000 35130.8842 -53287.5374 307.7950 -88418.4216 -53098.7247 308.1129 -12475.5755 -244.3337 456510.8359 31.3010 32.1927 SMD 1358300 -16.3082 -5.74352 -6.27194 0 0 -134.307 PRESSURE: 1358300 -11332.6 115.059 805.931 115.059 -11801.3 550.592 828.929 544.185 -13099.7 GPRESSURE: 1358300 658.135 211.438 580.982 94.3629 314.85 408.595 539.194 360.664 -1153.81 PRESSAVG: 1358300 676.467 -3.70603 275.644 -3.70603 460.674 300.529 295.21 296.211 -1234.66 GPRESSAVG: 1358300 673.219 -6.08388 274.376 3.0765 471.294 296.236 287.386 290.402 -1231.35 ENERGY: 1358300 6520.4879 12200.1520 5022.5744 258.7016 -113511.6129 1186.9617 0.9230 0.0000 35145.2459 -53176.5664 307.9208 -88321.8123 -52996.3426 308.5731 -12077.8772 -60.2737 456263.6122 -32.5079 -28.9456 SMD 1358400 -17.0947 -5.63918 -6.49983 0 0 -118.543 PRESSURE: 1358400 -11632.8 2.40463 253.37 2.40463 -11482.6 374.396 277.452 366.753 -12795.3 GPRESSURE: 1358400 730.408 64.8258 312.146 -41.6691 752.005 251.442 203.21 117.459 -805.271 PRESSAVG: 1358400 616.438 26.0017 240.919 26.0017 544.401 184.477 267.352 177.359 -1133.31 GPRESSAVG: 1358400 625.732 31.8821 245.645 28.197 533.967 192.25 269.945 185.373 -1133.54 ENERGY: 1358400 6344.3547 12308.8494 4982.4515 245.3299 -113389.9767 1214.4905 1.0183 0.0000 35214.7633 -53078.7191 308.5299 -88293.4824 -52892.1894 309.0214 -11970.2167 225.7141 456275.1421 9.1766 8.7199 SMD 1358500 -17.6176 -6.17692 -6.44326 0 0 -122.543 PRESSURE: 1358500 -11749.7 124.941 441.863 124.941 -12063.3 322.162 457.491 299.198 -13329.2 GPRESSURE: 1358500 798.12 88.6287 444.859 176.931 496.845 224.313 280.7 221.47 -1193.65 PRESSAVG: 1358500 401.072 79.9602 258.017 79.9602 615.859 188.441 273.578 171.007 -1102.37 GPRESSAVG: 1358500 410.757 67.3082 256.22 77.7411 613.713 183.874 272.65 166.419 -1107.3 ENERGY: 1358500 6354.1398 12281.2067 4986.9464 241.4559 -113788.2191 1334.1321 2.2058 0.0000 35462.0671 -53126.0651 310.6966 -88588.1322 -52936.1738 308.8783 -12380.7444 33.7722 455802.2277 -28.4794 -27.6095 SMD 1358600 -17.1841 -6.1378 -6.10529 0 0 -146.094 PRESSURE: 1358600 -12096.6 180.424 287.873 180.424 -11963 -112.375 304.055 -118.459 -13404.8 GPRESSURE: 1358600 -43.044 151.077 99.3919 165.213 305.129 -30.3782 113.569 116.073 -1542.3 PRESSAVG: 1358600 568.883 5.21065 164.849 5.21065 582.106 198.277 179.37 182.769 -1133.08 GPRESSAVG: 1358600 558.097 20.8366 158.369 6.51079 588.935 191.446 177.607 189.37 -1130.54 ENERGY: 1358600 6417.4140 12200.7670 5025.3020 256.8097 -113281.4045 977.9954 1.9702 0.0000 35272.3933 -53128.7529 309.0348 -88401.1462 -52946.1628 308.5731 -12488.1277 -426.7366 456545.3022 5.9680 5.4967 SMD 1358700 -17.2607 -6.18559 -5.82398 0 0 -165.709 PRESSURE: 1358700 -11833.7 269.878 317.646 269.878 -11544.4 586.282 331.403 575.548 -12637.6 GPRESSURE: 1358700 500.745 248.646 216.32 125.593 723.122 344.128 256.167 396.415 -632.041 PRESSAVG: 1358700 621.501 63.0925 142.694 63.0925 407.53 261.119 161.844 252.689 -1015.31 GPRESSAVG: 1358700 613.592 68.0158 145.354 54.8994 408.962 267.662 156.841 246.046 -1012.56 ENERGY: 1358700 6290.3347 12332.6622 5047.3202 249.4946 -113529.1643 1193.5241 1.5575 0.0000 35206.3378 -53207.9331 308.4560 -88414.2710 -53020.2818 309.2638 -12005.2193 197.2753 455569.6346 4.5725 3.3298 SMD 1358800 -17.2904 -6.46708 -5.94955 0 0 -157.054 PRESSURE: 1358800 -12291 -77.5774 351.664 -77.5774 -12360.4 279.349 360.433 269.031 -14119.4 GPRESSURE: 1358800 112.402 -30.7056 264.648 -16.4065 -196.502 21.1278 225.127 244.503 -1690.08 PRESSAVG: 1358800 590.996 17.3392 169.845 17.3392 503.372 229.157 178.875 216.881 -1093.17 GPRESSAVG: 1358800 599.338 8.72103 177.168 21.9549 500.815 221.827 185.41 231.586 -1091.1 ENERGY: 1358800 6421.7921 12150.8650 5015.1362 248.4460 -113482.4987 996.1815 0.6161 0.0000 35436.1586 -53213.3032 310.4696 -88649.4618 -53026.5915 309.7227 -12923.5837 -591.3945 455876.6455 0.4001 3.0163 SMD 1358900 -17.0573 -6.4624 -6.15009 0 0 -143.19 PRESSURE: 1358900 -11019.3 -222.607 398.658 -222.607 -11528 405.881 405.061 392.415 -13354.5 GPRESSURE: 1358900 908.308 -110.455 350.432 -102.91 631.07 172.146 305.679 193.353 -1172.27 PRESSAVG: 1358900 628.793 -20.1594 87.6108 -20.1594 509.433 150.82 94.9555 135.845 -1150.73 GPRESSAVG: 1358900 622.989 -22.4178 90.7024 -16.1755 501.938 159.386 85.3907 129.362 -1149.82 ENERGY: 1358900 6324.5130 12233.9523 5073.2733 210.3728 -113303.7788 1113.2614 1.5981 0.0000 35207.1524 -53139.6556 308.4632 -88346.8080 -52950.3769 309.4673 -11967.2711 122.3696 455575.9704 -4.1665 -8.2980 SMD 1359000 -16.6025 -6.5967 -6.28678 0 0 -133.762 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1359000 -11252.1 12.7061 517.685 12.7061 -11770.1 800.829 527.845 796.97 -12537.5 GPRESSURE: 1359000 704.717 119.025 380.068 86.0171 463.467 562.67 398.168 501.901 -702.766 PRESSAVG: 1359000 619.678 29.0415 178.885 29.0415 424.335 173.734 184.554 167.838 -1064.67 GPRESSAVG: 1359000 623.321 31.2449 172.325 27.8598 432.619 176.727 186.529 164.397 -1071.81 TIMING: 1359000 CPU: 31613.5, 0.0233072/step Wall: 31613.5, 0.0233072/step, 30.0468 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1359000 6296.3242 12234.7055 5136.7457 229.7151 -113590.1729 1315.5129 1.7263 0.0000 35288.1545 -53087.2886 309.1729 -88375.4432 -52895.4987 308.9123 -11853.2165 155.1395 456022.5252 -6.8856 -5.2893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1359000 WRITING COORDINATES TO DCD FILE AT STEP 1359000 WRITING COORDINATES TO RESTART FILE AT STEP 1359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1359000 FINISHED WRITING RESTART VELOCITIES SMD 1359100 -16.0823 -6.59628 -5.84616 0 0 -164.446 PRESSURE: 1359100 -12249.4 -451.823 261.911 -451.823 -12105.4 -14.2355 281.604 -22.7343 -13111.5 GPRESSURE: 1359100 23.847 -286.313 247.093 -260.247 269.411 -260.724 332.196 -4.77459 -1252.08 PRESSAVG: 1359100 504.342 49.2372 213.304 49.2372 422.891 95.4091 227.354 88.2405 -1029.51 GPRESSAVG: 1359100 511.186 40.6504 206.492 48.396 425.801 88.8774 231.545 96.8669 -1028.38 ENERGY: 1359100 6334.4003 12139.3285 5015.4350 238.3964 -113589.1933 1285.2531 2.5635 0.0000 35438.9879 -53134.8287 310.4944 -88573.8166 -52947.4185 309.5192 -12488.8097 -319.6077 456783.7737 -34.0917 -30.4653 SMD 1359200 -16.1147 -6.517 -5.68061 0 0 -176.017 PRESSURE: 1359200 -11814.1 66.8906 158.071 66.8906 -12287.3 482.909 168.901 476.953 -12875.2 GPRESSURE: 1359200 761.439 325.018 -88.5592 157.79 140.376 232.556 150.937 230.93 -855.08 PRESSAVG: 1359200 523.882 -69.9313 155.498 -69.9313 506.375 62.3375 169.278 56.7495 -974.931 GPRESSAVG: 1359200 521.451 -71.8398 164.215 -78.9372 504.01 58.6651 161.289 53.4621 -974.503 ENERGY: 1359200 6350.3803 12279.7198 5027.0238 245.1130 -113785.4229 1457.3361 1.0663 0.0000 35278.9101 -53145.8735 309.0919 -88424.7836 -52955.7416 310.1609 -12325.5745 15.5783 455649.8987 18.4421 16.9858 SMD 1359300 -16.4361 -7.0445 -6.24018 0 0 -137.209 PRESSURE: 1359300 -12167.7 -23.5657 -99.9091 -23.5657 -12053.2 236.71 -98.0179 240.901 -13284.4 GPRESSURE: 1359300 496.763 -6.59253 -203.048 217.573 173.001 -12.4366 -104.96 166.29 -1042.24 PRESSAVG: 1359300 606.03 -25.9756 115.089 -25.9756 391.466 119.031 119.456 116.729 -1031.09 GPRESSAVG: 1359300 607.477 -24.7067 116.24 -16.9076 384.367 124.787 122.391 119.097 -1030.51 ENERGY: 1359300 6379.8910 12269.5447 4997.0053 268.3040 -113404.9865 1146.1070 0.6210 0.0000 35163.5572 -53179.9563 308.0812 -88343.5135 -52991.8723 308.6064 -12501.7538 -124.1580 456654.2806 -11.1996 -12.8875 SMD 1359400 -16.6317 -7.06418 -6.02772 0 0 -152.04 PRESSURE: 1359400 -11210.1 -47.9078 -105.108 -47.9078 -11068.9 -91.4558 -98.8312 -86.7909 -12533.5 GPRESSURE: 1359400 1241.09 106.329 -89.3498 10.6146 987.183 -72.1558 -168.483 -221.574 -426.137 PRESSAVG: 1359400 544.464 -106.261 -24.5312 -106.261 429.9 109.757 -22.2592 116.036 -1005.7 GPRESSAVG: 1359400 537.701 -102.398 -26.5248 -113.112 443.162 117.27 -13.4946 119.646 -1000.92 ENERGY: 1359400 6352.4842 12300.2425 5036.7425 248.4342 -113945.7224 1840.6422 0.8099 0.0000 35027.8706 -53138.4961 306.8924 -88166.3667 -52954.9163 308.7698 -11604.1573 600.7121 455288.2231 -10.4447 -6.6852 SMD 1359500 -16.789 -7.19478 -6.47474 0 0 -121.05 PRESSURE: 1359500 -11791 -405.54 127.351 -405.54 -11797.5 278.442 149.006 277.676 -13462.5 GPRESSURE: 1359500 488.335 -292.136 262.725 -307.75 358.807 404.319 261.559 249.347 -1303.35 PRESSAVG: 1359500 657.653 -63.0462 41.4775 -63.0462 521.762 158.406 57.1518 160.295 -1259.88 GPRESSAVG: 1359500 659.36 -59.2474 37.7679 -60.7824 516.061 146.249 53.1357 157.567 -1258.9 ENERGY: 1359500 6432.5166 12088.9163 5054.8447 250.6719 -113715.5483 1450.2339 1.7020 0.0000 35273.4356 -53163.2273 309.0439 -88436.6629 -52983.6394 308.8360 -12350.3500 -152.0697 456130.1127 -26.8200 -27.8266 SMD 1359600 -17.0142 -7.02946 -6.4628 0 0 -121.95 PRESSURE: 1359600 -11761.1 197.127 -612.609 197.127 -12255.5 319.96 -606.261 321.584 -13548.1 GPRESSURE: 1359600 506.9 -102.068 -255.002 161.471 216.32 391.715 -183.527 157.57 -1091.12 PRESSAVG: 1359600 613.152 62.6034 88.7761 62.6034 603.5 221.885 101.962 220.775 -1132.44 GPRESSAVG: 1359600 616.975 61.8275 95.5979 61.2817 595.698 228.986 103.446 219.821 -1126.18 ENERGY: 1359600 6431.4690 12225.0386 5018.6074 262.7860 -113728.3332 1276.3597 1.0947 0.0000 35261.5287 -53251.4490 308.9396 -88512.9777 -53069.9209 309.2360 -12521.5754 -122.6323 455845.2543 28.0716 28.8300 SMD 1359700 -17.2099 -6.94852 -6.65242 0 0 -108.845 PRESSURE: 1359700 -11882 250.159 -288.744 250.159 -11816 203.331 -288.123 204.779 -13081.4 GPRESSURE: 1359700 458.393 162.487 -57.3129 244.106 563.169 324.238 -111.843 98.6999 -1123.04 PRESSAVG: 1359700 634.561 50.4105 12.8918 50.4105 533.977 172.923 16.1581 173.882 -1133.14 GPRESSAVG: 1359700 630.713 49.9981 11.0911 41.3969 539.755 172.11 19.1084 172.036 -1145.52 ENERGY: 1359700 6332.9771 12225.6175 5017.1274 244.7131 -113584.2690 1262.0568 1.2912 0.0000 35191.0790 -53309.4069 308.3223 -88500.4859 -53126.3295 308.0848 -12259.8353 -33.8269 455725.5655 11.7982 8.3157 SMD 1359800 -17.1045 -7.29023 -6.25109 0 0 -136.798 PRESSURE: 1359800 -12206.2 286.108 173.917 286.108 -12147.6 294.686 176.153 296.299 -13640.8 GPRESSURE: 1359800 126.855 157.403 205.158 96.5967 267.612 280.483 316.495 184.474 -1473.67 PRESSAVG: 1359800 576.107 128.112 57.8324 128.112 598.965 245.611 60.4249 248.392 -1026.99 GPRESSAVG: 1359800 583.02 121.51 62.0903 146.098 610.543 241.444 51.975 250.895 -1035.83 ENERGY: 1359800 6382.5559 12267.9214 5028.9659 241.0022 -113548.0846 1161.1067 0.5362 0.0000 35128.3509 -53337.6453 307.7728 -88465.9962 -53159.5926 308.1495 -12664.8571 -359.7343 455665.6160 49.3610 52.5763 SMD 1359900 -16.8605 -7.69549 -5.71005 0 0 -174.458 PRESSURE: 1359900 -10718.9 284.189 -286.067 284.189 -11329.4 233.137 -292.966 236.057 -13144.8 GPRESSURE: 1359900 1468.87 101.574 -25.6038 231.875 1049.84 175.376 -61.661 50.9308 -668.879 PRESSAVG: 1359900 642.065 54.9354 87.5652 54.9354 638.523 97.3046 84.8562 101.452 -1299.72 GPRESSAVG: 1359900 630.623 55.3495 74.7769 50.1853 634.438 93.2144 96.2703 94.1855 -1290.68 ENERGY: 1359900 6258.3576 12229.0884 5055.7709 249.7877 -113897.5857 1365.1137 1.6786 0.0000 35329.0902 -53408.6987 309.5315 -88737.7888 -53221.0721 308.8424 -11731.0291 616.6125 454556.2550 -6.3777 -8.5391 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1360000 -17.299 -8.01042 -6.03252 0 0 -152.123 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1360000 -11733.2 -71.3051 -115.524 -71.3051 -11694.1 26.3244 -115.914 25.4897 -13909.1 GPRESSURE: 1360000 470.603 -91.5792 -66.3702 49.8615 560.99 -90.0157 -208.284 -125.436 -1758.1 PRESSAVG: 1360000 604.434 -56.3053 -2.19184 -56.3053 703.164 135.066 -6.76267 135.928 -1343.73 GPRESSAVG: 1360000 611.432 -47.7942 -1.05702 -69.3691 680.396 146.716 -15.8278 126.081 -1342.72 TIMING: 1360000 CPU: 31636.8, 0.0233023/step Wall: 31636.8, 0.0233023/step, 30.034 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360000 6373.6468 12244.5226 5029.6088 254.2512 -113555.7314 1224.1009 1.9942 0.0000 35053.8940 -53373.7128 307.1204 -88427.6068 -53186.2747 308.3418 -12445.4368 -242.1694 455934.6482 -12.0448 -16.9643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1360000 WRITING COORDINATES TO DCD FILE AT STEP 1360000 WRITING COORDINATES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART VELOCITIES SMD 1360100 -17.1768 -7.78689 -6.19264 0 0 -141.067 PRESSURE: 1360100 -11369.5 14.9738 144.355 14.9738 -11913.8 554.805 145.713 552.706 -13231 GPRESSURE: 1360100 901.115 39.3404 -152.877 28.7627 403.036 144.14 50.3105 449.606 -1216.52 PRESSAVG: 1360100 559.323 21.7289 55.0326 21.7289 636.516 76.1507 56.2412 75.4544 -1253.1 GPRESSAVG: 1360100 559.053 22.0925 61.5757 28.7706 645.144 59.0861 49.7662 90.8954 -1253.68 ENERGY: 1360100 6380.4297 12245.5504 5008.6567 236.2417 -113650.4762 1122.3059 0.8789 0.0000 35389.7204 -53266.6925 310.0627 -88656.4129 -53077.0760 308.8606 -12171.4210 29.2099 456241.8264 -19.0867 -16.4933 SMD 1360200 -16.9986 -7.84692 -6.35833 0 0 -129.625 PRESSURE: 1360200 -11421.9 -140.007 96.5281 -140.007 -10803.3 -315.417 99.9394 -323.191 -12843.6 GPRESSURE: 1360200 824.893 -5.92709 -41.0226 -316.223 1206.43 -337.165 222.996 -216.256 -625.936 PRESSAVG: 1360200 497.473 -26.6551 122.59 -26.6551 666.662 101.901 127.152 96.6561 -1153.29 GPRESSAVG: 1360200 502.652 -25.8689 116.161 -21.5196 662.784 110.04 136.327 87.6638 -1150.9 ENERGY: 1360200 6341.2785 12236.7068 5060.1946 269.0319 -113787.1003 1353.3464 1.2811 0.0000 35217.9239 -53307.3371 308.5575 -88525.2610 -53114.9067 309.1872 -11689.6141 468.4629 455497.7218 3.6167 4.8463 LDB: ============= START OF LOAD BALANCING ============== 31685.9 LDB: ============== END OF LOAD BALANCING =============== 31685.9 SMD 1360300 -17.3339 -8.2679 -5.97973 0 0 -155.999 PRESSURE: 1360300 -12015 87.8913 228.229 87.8913 -11043.7 -99.8985 222.744 -100.375 -13304 GPRESSURE: 1360300 333.581 -6.00234 215.886 161.379 570.294 -33.2681 234.855 -243.442 -1288.93 PRESSAVG: 1360300 567.414 25.0024 135.533 25.0024 536.397 61.0747 134.119 58.1706 -1163.95 GPRESSAVG: 1360300 569.437 20.0566 128.231 23.4748 538.032 72.2329 137.512 66.5618 -1162.23 ENERGY: 1360300 6377.8867 12196.9822 5010.4334 242.9847 -113386.2698 1119.1189 1.1779 0.0000 35123.3402 -53314.3460 307.7289 -88437.6861 -53127.8374 308.4860 -12120.8933 -128.3499 455960.1727 -20.0467 -18.2532 LDB: ============= START OF LOAD BALANCING ============== 31688.2 LDB: TIME 31688.2 LOAD: AVG 1.53838 MAX 1.59594 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25677 LDB: TIME 31688.2 LOAD: AVG 1.53838 MAX 1.59594 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25677 LDB: ============== END OF LOAD BALANCING =============== 31688.2 SMD 1360400 -16.8755 -8.04503 -5.81468 0 0 -167.536 PRESSURE: 1360400 -11958.1 115.316 57.8488 115.316 -11548.1 504.36 59.7915 512.622 -13639.2 GPRESSURE: 1360400 488.643 114.24 -40.1359 281.809 560.424 255.901 98.7594 244.861 -1571.68 PRESSAVG: 1360400 560.344 -17.9829 -93.0505 -17.9829 717.957 132.19 -94.5701 135.424 -1223.59 GPRESSAVG: 1360400 554.49 -8.87807 -79.0828 -25.7267 723.076 125.003 -101.052 137.669 -1231.53 ENERGY: 1360400 6437.2149 12197.0906 5027.1385 247.5354 -113459.7406 1104.3342 2.5315 0.0000 35083.1463 -53360.7492 307.3767 -88443.8955 -53172.8081 308.7568 -12381.8104 -174.2030 455475.9086 18.2381 15.3457 SMD 1360500 -17.0171 -7.81023 -6.16566 0 0 -143.22 PRESSURE: 1360500 -11765.3 -182.335 228.732 -182.335 -10954.6 364.448 236.742 361.214 -13639.4 GPRESSURE: 1360500 583.088 -49.6635 205.989 -196.685 822.641 367.325 110.666 334.629 -1526.06 PRESSAVG: 1360500 657.183 -10.7929 46.7415 -10.7929 694 26.5157 52.4517 30.8761 -1301.35 GPRESSAVG: 1360500 659.759 -21.957 41.2169 0.137041 685.959 31.6823 49.0271 21.0588 -1299.29 ENERGY: 1360500 6370.5355 12232.6503 5014.1230 234.1476 -113458.6542 1209.7300 1.3436 0.0000 34940.7442 -53455.3800 306.1291 -88396.1242 -53266.7682 307.8053 -12119.7391 -40.1114 455683.6059 16.6100 15.4743 SMD 1360600 -17.263 -7.88879 -6.20515 0 0 -140.545 PRESSURE: 1360600 -11527.4 138.977 42.3884 138.977 -10972.8 347.449 48.7895 345.958 -12804.9 GPRESSURE: 1360600 693.88 130.5 157.129 188.574 808.221 304.388 122.243 471.339 -955.934 PRESSAVG: 1360600 570.617 118.307 84.0666 118.307 484.774 198.333 92.6134 196.352 -1189.47 GPRESSAVG: 1360600 566.147 113.549 95.0893 108.038 494.034 191.152 93.6784 198.088 -1188.66 ENERGY: 1360600 6382.7755 12254.1700 5035.0550 252.4896 -113617.3827 1280.2178 1.2298 0.0000 34988.1461 -53423.2990 306.5444 -88411.4450 -53237.5061 307.9715 -11768.3325 182.0559 455488.3819 -44.6925 -42.8265 SMD 1360700 -17.168 -8.366 -6.28285 0 0 -135.217 PRESSURE: 1360700 -12196.3 401.128 -90.96 401.128 -11257.3 -93.5549 -90.2189 -95.9495 -13038.7 GPRESSURE: 1360700 284.835 334.666 -6.6068 404.906 633.059 -109.556 -109.224 15.4914 -1269.9 PRESSAVG: 1360700 545.744 90.2745 31.5707 90.2745 609.132 150.633 35.6592 147.233 -1093.75 GPRESSAVG: 1360700 547.596 100.332 23.4649 85.1221 610.398 149.295 46.6129 143.148 -1098.63 ENERGY: 1360700 6306.2246 12024.3052 4936.5982 262.2185 -113480.3850 1191.6356 0.9424 0.0000 35328.8188 -53429.6417 309.5291 -88758.4605 -53234.4973 307.9632 -12164.1025 -117.3338 455364.7013 20.3756 19.7867 SMD 1360800 -17.7259 -8.45622 -6.23793 0 0 -138.407 PRESSURE: 1360800 -11930.9 27.6657 -210.084 27.6657 -11526.7 96.4898 -199.673 96.212 -13736.8 GPRESSURE: 1360800 594.422 -34.5353 -132.769 -127.324 657.249 -3.49471 -130.88 145.95 -1508.36 PRESSAVG: 1360800 529.777 117.45 -6.77701 117.45 641.937 97.4914 1.47774 95.7294 -1221 GPRESSAVG: 1360800 536.519 126.894 -14.9215 108.359 636.939 94.5694 -2.56204 109.577 -1215.57 ENERGY: 1360800 6371.5031 12127.0422 5038.1969 239.8857 -113780.0895 1276.8135 0.6971 0.0000 35310.7162 -53415.2349 309.3705 -88725.9512 -53235.7121 307.9988 -12398.1527 -85.5621 456257.7727 -16.4277 -14.0382 SMD 1360900 -17.7895 -8.21956 -6.62657 0 0 -111.474 PRESSURE: 1360900 -11924.5 294.294 245.626 294.294 -11725.9 400.07 252.168 397.857 -13511 GPRESSURE: 1360900 493.236 247.595 278.252 135.723 671.925 190.763 143.523 283.386 -1327.94 PRESSAVG: 1360900 611.288 -3.48725 30.316 -3.48725 623.955 181.499 37.075 179.969 -1233.91 GPRESSAVG: 1360900 602.886 -18.0213 33.8405 12.3092 634.818 195.054 37.769 163.65 -1233.59 ENERGY: 1360900 6415.3712 12275.2153 5020.3572 244.0888 -113826.7730 1271.0929 0.5472 0.0000 35101.5032 -53498.5973 307.5375 -88600.1005 -53317.0165 308.3342 -12387.1405 -54.2611 455867.3910 0.4428 1.3709 SMD 1361000 -18.1821 -8.55318 -6.43516 0 0 -124.842 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1361000 -11903.1 203.299 208.233 203.299 -11314.6 574.277 220.187 575.115 -13510.5 GPRESSURE: 1361000 351.114 -38.6524 310.26 351.96 800.128 269.642 -150.93 133.805 -1291.63 PRESSAVG: 1361000 565.425 129.278 2.72141 129.278 576.741 106.977 10.6076 104.93 -1050.53 GPRESSAVG: 1361000 569.857 136.459 6.24557 128.768 572.6 105.795 4.09499 99.9574 -1053.9 TIMING: 1361000 CPU: 31660.2, 0.0233539/step Wall: 31660.2, 0.0233539/step, 30.0941 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1361000 6503.3571 12143.1179 4983.8367 238.7099 -113601.7787 1209.7167 0.3117 0.0000 35052.5604 -53470.1683 307.1087 -88522.7286 -53288.5805 308.0408 -12242.7332 -46.7951 456389.5033 30.5464 29.5177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1361000 WRITING COORDINATES TO DCD FILE AT STEP 1361000 WRITING COORDINATES TO RESTART FILE AT STEP 1361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1361000 FINISHED WRITING RESTART VELOCITIES SMD 1361100 -18.7191 -8.04017 -6.28361 0 0 -135.442 PRESSURE: 1361100 -11950.5 285.28 188.077 285.28 -11653.8 367.394 204.612 369.46 -13673.4 GPRESSURE: 1361100 375.348 199.023 177.015 165.743 767.345 148.6 158.717 91.4651 -1453.89 PRESSAVG: 1361100 602.098 56.3908 84.2065 56.3908 579.495 126.975 99.4015 129.283 -1209.52 GPRESSAVG: 1361100 595.191 61.5952 81.4446 56.1234 577.752 120.731 108.792 147.916 -1198.08 ENERGY: 1361100 6390.9301 12284.9695 4998.7026 232.5873 -113654.9866 1301.5379 1.0969 0.0000 35003.8834 -53441.2790 306.6823 -88445.1623 -53262.2539 307.9871 -12425.8784 -103.7319 456462.2467 -9.3092 -8.3793 SMD 1361200 -19.1194 -8.39634 -6.52368 0 0 -118.832 PRESSURE: 1361200 -12127.2 163.854 63.7736 163.854 -12428.9 280.136 91.0586 287.403 -13801.2 GPRESSURE: 1361200 204.591 149.701 115.491 102.273 -167.355 295.375 218.499 347.723 -1820.75 PRESSAVG: 1361200 601.78 116.252 75.556 116.252 651.097 136.739 96.1852 139.13 -1295.13 GPRESSAVG: 1361200 604.9 112.985 74.2435 117.734 640.409 146.591 97.8336 131.825 -1301.65 ENERGY: 1361200 6353.4185 12229.2145 5042.6691 240.4914 -113026.5036 765.4415 1.3248 0.0000 34891.2963 -53502.6476 305.6958 -88393.9438 -53313.6649 307.6926 -12785.7854 -594.5061 457193.5977 -14.0832 -18.7806 SMD 1361300 -19.2134 -8.37281 -6.78517 0 0 -100.733 PRESSURE: 1361300 -11625.5 62.8159 349.875 62.8159 -11871.2 229.188 372.864 239.115 -13736.2 GPRESSURE: 1361300 765.162 -72.5902 201.904 60.9364 514.227 162.156 353.032 156.596 -1384.79 PRESSAVG: 1361300 687.436 185.496 211.759 185.496 531.08 126.034 233.923 137.471 -1153.12 GPRESSAVG: 1361300 678.3 176.452 212.752 190.42 534.988 116.823 230.277 138.432 -1153.57 ENERGY: 1361300 6385.7610 12152.0787 5041.5258 229.6840 -113814.1980 1274.1057 1.3189 0.0000 35147.0150 -53582.7090 307.9363 -88729.7240 -53399.0247 307.7001 -12410.9713 -35.1332 455502.2373 21.7995 19.9055 SMD 1361400 -19.2139 -8.52189 -7.13071 0 0 -76.7946 PRESSURE: 1361400 -11485.9 359.565 104.941 359.565 -11566.6 279.602 126.171 287.684 -13212 GPRESSURE: 1361400 911.271 267.895 -62.5125 307.294 639.09 56.5359 -14.9462 307.287 -793.651 PRESSAVG: 1361400 613.253 179.942 158.418 179.942 632.072 174.063 179.447 181.608 -1235.35 GPRESSAVG: 1361400 622.223 182.791 161.873 165.955 628.745 170.455 174.547 186.367 -1238.39 ENERGY: 1361400 6401.0420 12276.4248 4955.2924 245.9644 -114053.0125 1471.3304 1.4868 0.0000 35130.3495 -53571.1223 307.7903 -88701.4718 -53388.8956 308.2680 -12088.1772 252.2369 454505.0306 3.3255 4.1924 SMD 1361500 -20.2792 -8.87562 -7.74796 0 0 -33.9779 PRESSURE: 1361500 -11525 -44.1633 373.301 -44.1633 -11680.8 68.5461 396.376 81.058 -13140.6 GPRESSURE: 1361500 1011.7 -160.012 124.535 71.6024 459.38 299.94 286.593 175.59 -1005.23 PRESSAVG: 1361500 736.428 30.9721 205.011 30.9721 579.403 131.969 224.862 140.752 -1240.11 GPRESSAVG: 1361500 732.113 27.3414 205.76 36.1505 579.043 122.884 230.441 149.145 -1238.06 ENERGY: 1361500 6403.0928 12203.4071 5008.7942 268.6503 -113869.1172 1199.2842 1.7928 0.0000 35113.0778 -53671.0181 307.6389 -88784.0959 -53491.8065 307.8041 -12115.4518 155.2851 455615.3419 25.2406 24.3670 SMD 1361600 -21.0352 -8.43762 -8.10857 0 0 -8.99279 PRESSURE: 1361600 -12015.6 -102.753 243.366 -102.753 -11321.7 166.808 272.112 166.797 -13001.9 GPRESSURE: 1361600 113.938 -22.3926 106.986 -30.5585 475.529 200.217 360.332 154.855 -700.171 PRESSAVG: 1361600 545.082 43.5149 127.106 43.5149 505.629 111.422 155.474 116.985 -993.037 GPRESSAVG: 1361600 545.486 52.3804 119.767 45.1335 503.834 130.054 156.992 103.246 -994.183 ENERGY: 1361600 6427.6931 12200.9941 4987.0838 235.3560 -113781.1511 1360.9939 1.9903 0.0000 34975.1022 -53591.9378 306.4301 -88567.0399 -53408.7586 306.8250 -12113.0721 -36.9015 455694.5111 19.2249 18.3791 SMD 1361700 -20.7359 -8.17716 -7.64497 0 0 -41.2726 PRESSURE: 1361700 -11285.1 79.6373 -340.586 79.6373 -11472.2 298.392 -315.087 293.552 -13104.6 GPRESSURE: 1361700 672.785 218.056 57.1402 59.5424 569.905 140.185 -77.4034 176.473 -694.229 PRESSAVG: 1361700 549.631 2.51249 108.592 2.51249 518.348 153.208 131.703 147.99 -1047.49 GPRESSAVG: 1361700 553.434 0.565822 123.593 8.90331 521.949 143.003 122.316 140.585 -1043.58 ENERGY: 1361700 6427.6472 12304.6623 4986.5875 257.5772 -114111.3665 1531.5525 2.4661 0.0000 35032.1841 -53568.6897 306.9302 -88600.8738 -53393.6800 308.2261 -11953.9681 182.8204 455051.9110 6.8297 10.6014 SMD 1361800 -20.9102 -8.56241 -8.03497 0 0 -14.2451 PRESSURE: 1361800 -11774.8 -172.553 -225.199 -172.553 -11417.5 275.113 -201.288 264.23 -12971.3 GPRESSURE: 1361800 537.406 16.6348 -65.3322 -241.335 753.812 45.1517 182.424 145.174 -847.049 PRESSAVG: 1361800 627.934 108.681 78.2261 108.681 515.257 109.327 100.353 101.004 -1161.17 GPRESSAVG: 1361800 625.675 109.75 69.3719 92.6253 525.045 116.647 106.253 97.646 -1162.29 ENERGY: 1361800 6400.3489 12123.5893 5002.6152 267.8294 -113820.6201 1308.0184 2.1387 0.0000 35169.6860 -53546.3942 308.1349 -88716.0801 -53362.1614 307.7556 -12054.5448 148.0565 454995.8613 -5.9914 -3.8571 SMD 1361900 -21.3812 -8.75118 -7.53359 0 0 -49.1503 PRESSURE: 1361900 -12289.9 68.3282 -63.0459 68.3282 -12400.6 334.955 -41.9103 327.038 -13976.4 GPRESSURE: 1361900 530.887 295.663 -88.129 241.695 183.286 71.304 205.961 123.496 -1677.43 PRESSAVG: 1361900 589.882 95.5009 56.8397 95.5009 569.426 80.9765 76.0289 74.3063 -1128.03 GPRESSAVG: 1361900 594.905 88.1505 49.9652 109.357 566.685 71.3854 80.5238 91.351 -1138.82 ENERGY: 1361900 6414.2791 12138.6095 4986.4318 244.6288 -113845.9474 1280.1855 1.4072 0.0000 35211.4896 -53568.9159 308.5012 -88780.4055 -53383.7629 308.3060 -12888.9388 -321.0854 455222.8753 10.4265 7.5915 SMD 1362000 -21.643 -8.27858 -7.30608 0 0 -65.0269 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1362000 -11783.4 378.654 264.798 378.654 -12192.2 224.808 287.247 220.951 -13672.3 GPRESSURE: 1362000 667.277 188.616 73.9838 339.375 686.392 90.1298 65.7524 432.139 -1387.12 PRESSAVG: 1362000 702.184 0.148827 100.827 0.148827 470.184 116.107 122.451 108.232 -1166.13 GPRESSAVG: 1362000 698.305 -7.69499 105.523 -5.75596 466.864 120.242 120.806 99.6229 -1159.91 TIMING: 1362000 CPU: 31683.4, 0.0231913/step Wall: 31683.4, 0.0231913/step, 29.8781 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1362000 6392.2848 12263.0995 4967.2920 232.5663 -113769.7561 1185.4122 1.1460 0.0000 35234.7376 -53493.2178 308.7049 -88727.9554 -53307.2297 308.3268 -12549.3236 -11.1515 455248.2480 2.0806 1.7517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1362000 WRITING COORDINATES TO DCD FILE AT STEP 1362000 WRITING COORDINATES TO RESTART FILE AT STEP 1362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1362000 FINISHED WRITING RESTART VELOCITIES SMD 1362100 -21.2239 -8.09731 -7.62057 0 0 -43.2458 PRESSURE: 1362100 -11601 -320.082 679.555 -320.082 -12091.3 309.911 694.307 308.617 -13635.1 GPRESSURE: 1362100 695.358 -178.986 488.624 -185.607 560.664 124.017 330.262 297.827 -1518.03 PRESSAVG: 1362100 768.124 47.3893 218.117 47.3893 495.335 104.381 236.306 102.055 -1275.33 GPRESSAVG: 1362100 765.126 64.7133 216.082 47.5417 500.737 102.727 231.533 109.451 -1277.34 ENERGY: 1362100 6403.2257 12237.8771 4972.9391 241.6436 -113423.5177 1104.8326 1.1212 0.0000 34923.2040 -53538.6745 305.9754 -88461.8785 -53354.7160 308.1238 -12442.4670 -87.3365 455422.2847 -3.9577 -3.8248 SMD 1362200 -20.7322 -8.08152 -7.9467 0 0 -20.6564 PRESSURE: 1362200 -11169.3 283.925 567.903 283.925 -11678.8 118.243 574.444 115.084 -13115.6 GPRESSURE: 1362200 1129.31 32.4943 314.37 47.9479 636.62 250.649 56.3094 135.49 -939.802 PRESSAVG: 1362200 681.829 47.1405 265.922 47.1405 476.574 50.3689 277.42 47.4114 -1228.37 GPRESSAVG: 1362200 679.492 38.9661 266.147 44.6475 468.904 65.8137 280.408 40.4625 -1228.94 ENERGY: 1362200 6344.7511 12237.9026 5002.6655 241.2395 -113503.1702 1131.9571 1.3730 0.0000 34983.6447 -53559.6367 306.5049 -88543.2814 -53372.9235 307.0019 -11987.8974 275.3749 454669.1814 -23.3208 -26.8494 SMD 1362300 -21.012 -8.51734 -8.07212 0 0 -12.0114 PRESSURE: 1362300 -11559 -318.74 404.386 -318.74 -11766.1 186.115 420.183 186.923 -13909.5 GPRESSURE: 1362300 409.637 -227.931 318.356 -269.623 107.512 70.8565 205.407 30.5509 -1659.99 PRESSAVG: 1362300 604.945 -41.0696 139.937 -41.0696 539.315 157.333 148.762 156.056 -1139.86 GPRESSAVG: 1362300 611.46 -43.3368 147.824 -41.7623 534.34 147.976 143.711 156.15 -1135.27 ENERGY: 1362300 6340.6880 12294.9891 5013.6859 237.6515 -113609.4831 1138.5897 1.7195 0.0000 35020.9524 -53561.2070 306.8318 -88582.1595 -53373.1728 308.1139 -12411.5324 -380.9453 455141.8809 1.4657 3.5085 SMD 1362400 -20.9795 -8.71719 -7.83518 0 0 -28.543 PRESSURE: 1362400 -10816.3 -39.7352 367.177 -39.7352 -10853 -27.3585 383.287 -35.0102 -12588 GPRESSURE: 1362400 1124.97 96.1861 240.764 46.139 1239.15 31.9189 169.482 62.141 -569.144 PRESSAVG: 1362400 535.179 21.4428 264.207 21.4428 535.568 206.94 278.821 203.226 -1196.17 GPRESSAVG: 1362400 535.129 19.3946 258.188 27.3076 541.425 204.722 290.638 200.77 -1196.55 ENERGY: 1362400 6360.7344 12111.5749 5028.1313 260.7074 -113882.4350 1559.4525 1.2427 0.0000 35096.1447 -53464.4471 307.4906 -88560.5918 -53273.6901 307.2413 -11419.0910 598.3272 455267.4619 -41.8076 -39.9973 SMD 1362500 -21.2736 -8.44684 -7.93808 0 0 -21.4631 PRESSURE: 1362500 -11651 85.4375 286.012 85.4375 -11841.8 -194.823 299.539 -202.31 -13139.6 GPRESSURE: 1362500 698.137 324.382 -21.7589 20.5219 444.201 -229.078 127.581 -157.659 -979.459 PRESSAVG: 1362500 688.147 62.1899 196.942 62.1899 565.586 64.6389 210.195 54.4061 -1266.83 GPRESSAVG: 1362500 686.261 77.735 205.92 56.6177 575.459 57.5845 202.818 57.4654 -1263.9 ENERGY: 1362500 6425.1838 12339.7261 5010.3133 239.7056 -113962.3461 1369.7902 1.2233 0.0000 35253.5666 -53322.8371 308.8698 -88576.4037 -53142.7164 308.8704 -12210.8168 54.2927 455069.4876 -4.3654 -0.7277 SMD 1362600 -21.7061 -8.2953 -7.7131 0 0 -37.1646 PRESSURE: 1362600 -11903.2 -272.896 -81.1082 -272.896 -11909.6 -240.743 -70.1888 -247.848 -13931.8 GPRESSURE: 1362600 698.805 -233.403 -173.982 -33.4954 510.363 -149.793 -180.118 -286.47 -1322.96 PRESSAVG: 1362600 553.145 58.7209 164.075 58.7209 588.229 51.3125 175.289 45.563 -1251.33 GPRESSAVG: 1362600 557.702 62.3286 155.132 63.3204 577.734 52.5421 180.699 50.8654 -1249.3 ENERGY: 1362600 6353.1035 12283.3361 5031.2121 242.2159 -113650.3962 1329.7543 1.3517 0.0000 35171.1652 -53238.2573 308.1479 -88409.4225 -53053.7503 309.6742 -12581.5284 -37.9321 455836.1562 -36.6526 -37.9556 SMD 1362700 -21.3304 -8.73666 -7.39866 0 0 -59.0809 PRESSURE: 1362700 -12068.2 -41.9425 200.5 -41.9425 -12223.5 504.528 209.177 494.71 -14091.7 GPRESSURE: 1362700 408.946 39.6664 -55.6393 -75.8701 193.002 375.571 82.3531 346.678 -1650.87 PRESSAVG: 1362700 624.828 -84.8341 155.88 -84.8341 613.792 133.766 168.35 125.907 -1247.05 GPRESSAVG: 1362700 621.279 -100.013 160.692 -82.7939 612.799 135.691 167.442 131.102 -1250.64 ENERGY: 1362700 6419.6846 12350.4189 5024.3053 248.8390 -113571.0047 1212.6764 1.4996 0.0000 35093.0405 -53220.5405 307.4634 -88313.5810 -53029.0478 308.9986 -12794.4762 -349.6406 456351.4197 -2.8110 -5.5193 SMD 1362800 -21.2479 -9.07737 -7.44072 0 0 -56.2279 PRESSURE: 1362800 -11870.8 64.5927 35.639 64.5927 -11349.3 337.034 42.3204 324.132 -13683.8 GPRESSURE: 1362800 639.973 131.795 139.047 26.1496 666.564 228.919 124.701 177.587 -1506.85 PRESSAVG: 1362800 637.317 53.4549 13.0731 53.4549 559.122 172.555 20.3835 158.313 -1256 GPRESSAVG: 1362800 642.331 49.6963 14.3959 50.1451 550.735 175.203 20.0004 143.552 -1261.12 ENERGY: 1362800 6471.3425 12119.1177 5012.3113 253.3077 -113421.6780 1093.2421 1.7936 0.0000 35122.6226 -53347.9406 307.7226 -88470.5632 -53160.1681 308.6166 -12301.2977 -66.7724 455683.5062 -19.8521 -22.6848 SMD 1362900 -21.3392 -8.99988 -7.99384 0 0 -17.867 PRESSURE: 1362900 -11703.4 108.461 282.197 108.461 -11558.9 226.439 283.95 218.268 -13213.4 GPRESSURE: 1362900 614.15 75.7884 236.213 154.823 520.031 211.422 196.727 212.94 -1167.41 PRESSAVG: 1362900 613.163 20.2868 114.692 20.2868 577.391 75.6504 117.982 63.8283 -1204 GPRESSAVG: 1362900 605.689 27.3799 106.055 23.8224 578.618 76.1614 126.915 61.8949 -1199.78 ENERGY: 1362900 6410.3539 12307.2864 5050.5536 236.8552 -113377.1665 1155.6384 1.9107 0.0000 34882.0913 -53332.4770 305.6152 -88214.5683 -53150.1868 307.6844 -12158.5879 -11.0763 455617.7114 -4.4829 -5.1580 SMD 1363000 -20.4836 -8.71271 -7.88055 0 0 -25.808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1363000 -11592.1 118.502 97.4329 118.502 -11117.7 171.655 99.2917 174.868 -13008.1 GPRESSURE: 1363000 586.788 125.63 122.304 92.9376 735.706 8.09142 33.2829 79.9673 -960.493 PRESSAVG: 1363000 605.396 102.01 83.1541 102.01 567.66 99.4457 80.8973 97.2402 -1157.46 GPRESSAVG: 1363000 606.766 101.533 98.5367 98.5239 571.171 89.8901 68.0722 100.777 -1160.78 TIMING: 1363000 CPU: 31706.6, 0.0231987/step Wall: 31706.6, 0.0231987/step, 29.8813 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1363000 6374.1028 12120.5909 5033.5755 273.6437 -113691.3058 1384.0458 1.1347 0.0000 35191.1835 -53313.0290 308.3233 -88504.2125 -53126.8726 308.4386 -11905.9595 120.6671 454758.4700 5.2002 5.7189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1363000 WRITING COORDINATES TO DCD FILE AT STEP 1363000 WRITING COORDINATES TO RESTART FILE AT STEP 1363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1363000 FINISHED WRITING RESTART VELOCITIES SMD 1363100 -19.5885 -8.49531 -7.74158 0 0 -35.5333 PRESSURE: 1363100 -11652.2 157.345 -16.129 157.345 -11327.4 155.308 -28.892 158.477 -12481 GPRESSURE: 1363100 491.615 256.06 235.902 195.691 635.498 63.7576 102.213 223.101 -772.304 PRESSAVG: 1363100 670.126 50.2089 89.1708 50.2089 451.193 109.622 84.9616 112.764 -1175.62 GPRESSAVG: 1363100 661.415 55.3439 89.613 53.107 460.379 120.688 90.008 113.809 -1174.03 ENERGY: 1363100 6478.3375 12214.9015 4981.3031 244.4371 -113662.7609 1362.0387 1.3257 0.0000 35059.1927 -53321.2246 307.1668 -88380.4173 -53134.9775 308.3360 -11820.1854 118.2698 456101.6546 -18.0988 -17.4133 SMD 1363200 -19.8825 -8.46829 -7.7087 0 0 -37.887 PRESSURE: 1363200 -11893 629.975 321.806 629.975 -11809.9 -127.081 307.89 -115.999 -13392.7 GPRESSURE: 1363200 629.171 423.336 362.298 423.884 468.478 -82.9226 238.248 66.2414 -1117.18 PRESSAVG: 1363200 619.076 134.908 196.365 134.908 551.409 75.4738 184.846 81.9356 -1065.43 GPRESSAVG: 1363200 634.763 134.566 190.161 129.232 549.822 74.7783 188.284 89.5452 -1061.83 ENERGY: 1363200 6376.6493 12092.4346 4968.6848 247.1978 -113543.6663 1308.7591 1.5635 0.0000 35258.9862 -53289.3909 308.9173 -88548.3772 -53105.3228 308.9747 -12365.1878 -6.5118 456194.9247 35.0176 40.9174 SMD 1363300 -19.9491 -8.50622 -7.83588 0 0 -29.1198 PRESSURE: 1363300 -11642.9 139.308 101.653 139.308 -11812.9 255.522 83.1614 260.586 -13562.4 GPRESSURE: 1363300 498.269 150.391 -37.0735 201.021 465.702 151.889 159.314 234.943 -1089.95 PRESSAVG: 1363300 643.056 159.8 117.629 159.8 455.606 -0.44932 95.3168 6.5164 -1073.15 GPRESSAVG: 1363300 638.86 160.926 107.421 157.971 449.786 -2.09218 85.2103 -3.29794 -1075.26 ENERGY: 1363300 6370.2229 12236.7998 5007.5387 250.1732 -113483.8655 1299.5124 1.2528 0.0000 35078.6769 -53239.6890 307.3375 -88318.3658 -53051.0949 308.6334 -12339.4161 -41.9917 455729.2091 8.5038 4.4624 SMD 1363400 -20.217 -8.42458 -7.99009 0 0 -18.475 PRESSURE: 1363400 -11958.5 395.862 239.291 395.862 -11842.1 239.341 232.877 241.916 -13072.6 GPRESSURE: 1363400 235.241 449.942 44.3214 498.19 442.301 269.712 169.851 85.9961 -926.331 PRESSAVG: 1363400 528.138 113.637 184.593 113.637 627.474 44.2967 170.537 48.4927 -1113.37 GPRESSAVG: 1363400 521.048 117.032 178.6 115.08 634.822 40.6244 179.266 50.2194 -1114.62 ENERGY: 1363400 6437.1898 12130.4033 5035.1637 263.0541 -113573.1882 1329.7020 0.4909 0.0000 35051.9138 -53325.2707 307.1031 -88377.1845 -53142.4548 308.0766 -12291.0656 -82.9297 456679.3399 14.0820 13.7501 SMD 1363500 -21.256 -8.37517 -7.88924 0 0 -25.5513 PRESSURE: 1363500 -11321.7 284.977 394.255 284.977 -11857.9 90.4888 391.33 90.3363 -13367.7 GPRESSURE: 1363500 763.249 373.13 337.561 275.195 445.909 91.6253 282.41 -82.5472 -1107.06 PRESSAVG: 1363500 635.264 50.3314 236.492 50.3314 557.25 47.6751 232.045 48.3686 -1189.51 GPRESSAVG: 1363500 643.698 45.5872 240.763 51.1588 557.452 52.4109 227.477 51.4733 -1180.96 ENERGY: 1363500 6436.3822 12178.9107 5066.5973 246.6209 -113740.9066 1393.9346 0.6880 0.0000 35165.8871 -53251.8860 308.1016 -88417.7730 -53072.1697 308.4606 -12182.4261 34.0328 456143.4854 1.0024 6.7316 SMD 1363600 -21.3377 -8.74657 -8.06404 0 0 -13.4759 PRESSURE: 1363600 -11685.1 -32.2236 69.7887 -32.2236 -12537.9 35.6933 54.6074 38.1733 -13290.4 GPRESSURE: 1363600 526.817 54.8726 139.554 285.729 207.98 -6.64226 90.9285 -19.8027 -1125.47 PRESSAVG: 1363600 626.292 71.6447 161.064 71.6447 577.029 5.93196 154.836 4.92656 -1184.18 GPRESSAVG: 1363600 620.201 58.6744 174.95 81.4063 577.652 -1.48286 153.684 6.55341 -1190.35 ENERGY: 1363600 6431.2248 12246.1786 5030.0198 254.0963 -113636.9714 1240.7904 1.2707 0.0000 35251.4562 -53181.9347 308.8513 -88433.3909 -53001.0479 309.2487 -12504.4714 -130.2239 455963.9168 6.3813 2.5015 SMD 1363700 -20.8499 -8.99939 -8.20375 0 0 -3.83899 PRESSURE: 1363700 -11403.1 193.455 -196.604 193.455 -11736.6 104.137 -212.4 105.764 -13085 GPRESSURE: 1363700 858.811 123.04 -75.0457 82.3783 679.349 206.968 -95.3759 172.52 -832.212 PRESSAVG: 1363700 587.257 90.9527 60.6108 90.9527 482.417 -1.28083 44.0812 -0.402143 -1076.39 GPRESSAVG: 1363700 592.232 96.1909 59.8915 82.3442 475.734 2.25795 50.6019 -4.05165 -1070.64 ENERGY: 1363700 6428.4571 12245.2143 5016.8553 250.8660 -113517.9377 1319.8648 0.6559 0.0000 35066.8754 -53189.1489 307.2342 -88256.0242 -53007.3865 308.3095 -12074.8910 235.3160 455516.2422 -2.2382 -0.8920 SMD 1363800 -20.9819 -9.30244 -7.89208 0 0 -25.5629 PRESSURE: 1363800 -11759.9 -185.073 185.071 -185.073 -11440.3 45.2244 169.363 56.5296 -12829.4 GPRESSURE: 1363800 605.18 -150.109 -41.2279 -32.5916 973.25 143.65 -146.388 67.6815 -684.249 PRESSAVG: 1363800 662.827 69.1667 180.739 69.1667 347.212 65.249 161.799 72.3832 -1063.79 GPRESSAVG: 1363800 662.725 72.3412 173.886 66.0587 354.282 63.6994 162.989 77.1181 -1067.88 ENERGY: 1363800 6397.7506 12280.1083 5004.5431 243.0947 -113654.2107 1329.6770 1.4463 0.0000 35193.0703 -53204.5205 308.3398 -88397.5908 -53022.7532 308.8193 -12009.8603 298.0602 454972.2625 -17.9168 -16.9583 SMD 1363900 -21.4091 -9.40784 -7.45308 0 0 -56.1332 PRESSURE: 1363900 -12622.3 -141.243 530.567 -141.243 -11994.9 254.621 508.08 268.615 -13548.3 GPRESSURE: 1363900 57.9928 -395.083 359.765 -236.874 425.465 113.864 239.861 128.674 -1318.7 PRESSAVG: 1363900 558.431 68.1918 132.263 68.1918 487.644 62.4928 112.429 74.4474 -1023.19 GPRESSAVG: 1363900 555.918 67.6996 132.138 84.0939 480.008 70.3025 107.23 76.5844 -1026.74 ENERGY: 1363900 6457.2815 12261.9378 4993.8015 255.8555 -113563.0605 1200.1825 1.2439 0.0000 35191.9416 -53200.8163 308.3299 -88392.7580 -53011.3951 309.1580 -12721.8277 -278.4138 455609.7096 7.6283 3.0623 SMD 1364000 -21.1909 -8.6657 -7.28648 0 0 -67.7783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1364000 -11681 62.9138 247.394 62.9138 -11602.5 90.778 223.44 105.608 -13098.5 GPRESSURE: 1364000 704.12 93.6331 210.425 -130.693 545.193 -29.3942 278.325 43.4069 -1129.02 PRESSAVG: 1364000 501.673 52.7174 92.016 52.7174 558.101 58.6305 68.5187 72.1189 -1161.36 GPRESSAVG: 1364000 502.417 57.0684 86.9415 34.8861 563.895 57.4565 68.3595 75.3575 -1166.37 TIMING: 1364000 CPU: 31729.8, 0.0232404/step Wall: 31729.8, 0.0232404/step, 29.9284 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1364000 6416.7326 12317.5221 5093.0667 262.5206 -113471.2937 1068.6512 1.6572 0.0000 35075.3639 -53235.7795 307.3085 -88311.1434 -53053.6816 309.2223 -12127.3487 40.0967 456034.0929 -33.8617 -33.3529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1364000 WRITING COORDINATES TO DCD FILE AT STEP 1364000 WRITING COORDINATES TO RESTART FILE AT STEP 1364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1364000 FINISHED WRITING RESTART VELOCITIES SMD 1364100 -20.794 -8.45811 -7.4147 0 0 -58.9392 PRESSURE: 1364100 -11787.9 107.694 191.106 107.694 -11453.1 29.6796 168.083 44.7968 -13714.2 GPRESSURE: 1364100 603.853 147.791 115.076 152.033 321.263 -38.6676 55.0123 -94.0678 -1672.53 PRESSAVG: 1364100 653.899 106.581 148.659 106.581 548.471 37.5721 124.416 52.7919 -1200.79 GPRESSAVG: 1364100 648.729 111.232 151.736 120.684 548.199 34.3678 126.703 36.1485 -1194.42 ENERGY: 1364100 6408.9863 12175.3548 5041.3547 237.1617 -113373.6143 1147.4115 1.9693 0.0000 35146.6576 -53214.7184 307.9332 -88361.3761 -53033.9123 308.7949 -12318.4229 -249.1370 455705.9352 0.5269 0.8372 SMD 1364200 -20.2555 -8.20875 -8.15648 0 0 -7.47014 PRESSURE: 1364200 -11823.9 -89.412 541.341 -89.412 -10876.8 91.4442 514.699 98.6032 -12812.9 GPRESSURE: 1364200 814.291 -206.465 519.15 -160.472 809.338 103.614 371.174 -61.1357 -785.231 PRESSAVG: 1364200 613.643 97.2757 153.045 97.2757 618.989 10.2514 128.22 21.4063 -1159.68 GPRESSAVG: 1364200 615.744 94.0524 171.426 101.422 611.986 3.05332 133.673 40.158 -1150.44 ENERGY: 1364200 6345.6033 12176.1434 5058.2749 221.2991 -113563.5004 1298.8403 1.9468 0.0000 35195.6707 -53265.7220 308.3626 -88461.3927 -53074.5833 308.8615 -11837.8645 279.4659 454676.1839 24.3165 25.7651 LDB: ============= START OF LOAD BALANCING ============== 31778.9 LDB: ============== END OF LOAD BALANCING =============== 31778.9 SMD 1364300 -20.4199 -8.77227 -8.03926 0 0 -15.6842 PRESSURE: 1364300 -11835.3 -117.699 423.842 -117.699 -11641 194.198 411.336 196.335 -13533 GPRESSURE: 1364300 1004.89 -90.7236 441.593 38.4175 642.755 103.356 328.534 110.659 -1123.33 PRESSAVG: 1364300 587.835 72.986 247.078 72.986 698.976 102.258 230.199 108.418 -1277.46 GPRESSAVG: 1364300 597.445 67.8014 237.046 64.54 702.027 121.973 217.37 97.2013 -1279.67 ENERGY: 1364300 6400.5008 12174.4235 5051.6479 246.5368 -113704.4480 1571.4566 1.3247 0.0000 34932.0259 -53326.5318 306.0527 -88258.5577 -53139.7726 308.6991 -12336.4249 174.7720 455400.3662 3.1165 6.6001 LDB: ============= START OF LOAD BALANCING ============== 31781.2 LDB: TIME 31781.2 LOAD: AVG 1.54666 MAX 1.60425 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26581 LDB: TIME 31781.2 LOAD: AVG 1.54666 MAX 1.60425 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26581 LDB: ============== END OF LOAD BALANCING =============== 31781.2 SMD 1364400 -20.8703 -9.09884 -7.73537 0 0 -36.8674 PRESSURE: 1364400 -11988.9 -170.314 182.836 -170.314 -12086 115.612 175.675 117.501 -13855.6 GPRESSURE: 1364400 584.458 10.3042 131.259 54.7333 158.71 123.095 -2.90105 127.74 -1454.86 PRESSAVG: 1364400 613.933 -46.3042 166.976 -46.3042 551.053 29.2494 158.997 29.785 -1211.8 GPRESSAVG: 1364400 605.221 -36.4326 158.854 -53.9152 552.133 22.6875 160.179 33.5223 -1215.46 ENERGY: 1364400 6509.5401 12170.5730 4970.9766 237.2707 -113846.3159 1340.0597 1.0656 0.0000 35287.0792 -53329.7508 309.1634 -88616.8300 -53143.0675 308.9904 -12643.5045 -237.2301 455755.0252 -15.6050 -19.3697 SMD 1364500 -21.1959 -8.54234 -7.69638 0 0 -39.6461 PRESSURE: 1364500 -11285 -217.752 139.234 -217.752 -11719.9 35.7115 134.348 28.1827 -13071.8 GPRESSURE: 1364500 1069.53 37.3762 -31.9993 67.2909 642.85 -34.7265 -53.3001 104.787 -794.902 PRESSAVG: 1364500 667.519 -21.189 151.159 -21.189 455.218 102.65 145.42 96.8821 -1162.66 GPRESSAVG: 1364500 670.951 -26.7092 147.181 -16.7644 454.63 94.7833 147.201 92.6683 -1162.32 ENERGY: 1364500 6449.9925 12207.0888 5039.4620 239.1191 -113865.7309 1528.8847 0.6784 0.0000 35031.0607 -53369.4447 306.9204 -88400.5055 -53182.3453 308.2162 -12025.5659 305.8263 455653.2892 -13.3072 -12.2449 SMD 1364600 -21.3137 -8.50865 -7.74515 0 0 -36.3269 PRESSURE: 1364600 -12599.8 -448.69 93.5154 -448.69 -12330.2 121.114 82.945 115.014 -13612.1 GPRESSURE: 1364600 -46.5735 -290.891 161.468 -255.96 -111.907 147.011 147.115 166.314 -1617.25 PRESSAVG: 1364600 632.498 26.2321 131.964 26.2321 574.565 33.5043 124.596 29.4028 -1138.57 GPRESSAVG: 1364600 631.882 14.0708 144.302 46.1532 574.728 31.2702 115.616 32.0519 -1144.56 ENERGY: 1364600 6377.3692 12157.4268 4967.4930 272.3280 -113416.0981 1053.1365 0.9772 0.0000 35269.5443 -53317.8231 309.0098 -88587.3674 -53133.3986 308.7592 -12847.3447 -591.9118 455852.2360 22.8306 20.6846 SMD 1364700 -21.1155 -8.75042 -7.9223 0 0 -24.0885 PRESSURE: 1364700 -11733.4 -109.186 185.347 -109.186 -12461.1 94.266 175.888 97.1206 -13617.7 GPRESSURE: 1364700 220.442 -24.797 205.53 64.2438 -74.7665 162.374 109.251 229.52 -1657.83 PRESSAVG: 1364700 535.762 20.726 163.374 20.726 537.971 -0.497118 154.998 -3.66313 -1147.34 GPRESSAVG: 1364700 530.262 24.8523 162.257 9.89157 540.483 -2.97191 161.95 1.89407 -1146.22 ENERGY: 1364700 6396.6701 12146.2298 4985.0087 250.6182 -113224.9024 1029.6106 0.9029 0.0000 35072.0216 -53343.8404 307.2792 -88415.8620 -53157.9749 308.6112 -12604.0488 -504.0513 456800.6410 -24.5364 -25.1584 SMD 1364800 -20.8346 -8.55427 -7.68715 0 0 -40.4958 PRESSURE: 1364800 -11767.6 -127.124 40.8956 -127.124 -11198.1 433.024 36.5675 440.061 -12799.8 GPRESSURE: 1364800 565.929 29.9519 63.4555 -61.2662 833.041 119.586 160.843 289.517 -850.983 PRESSAVG: 1364800 630.764 68.6207 109.832 68.6207 571.778 82.122 101.729 87.4195 -1162.2 GPRESSAVG: 1364800 640.018 64.8157 110.191 60.5258 564.427 83.6933 92.1563 74.074 -1158.83 ENERGY: 1364800 6292.9107 12242.1675 5054.2299 258.5430 -113696.5842 1304.9475 0.4887 0.0000 35160.4039 -53382.8932 308.0536 -88543.2970 -53188.6345 308.1048 -11921.8292 182.6622 456384.0209 13.4460 15.2043 SMD 1364900 -20.8562 -8.42506 -7.49905 0 0 -53.6341 PRESSURE: 1364900 -11529.5 46.5113 -141.809 46.5113 -11438.1 167.993 -147.548 175.19 -13475.8 GPRESSURE: 1364900 734.379 113.949 -116.328 158.906 951.926 138.471 16.4802 52.2297 -1214.48 PRESSAVG: 1364900 656.084 -26.9978 104.851 -26.9978 474.066 92.6845 103.159 103.002 -1194.17 GPRESSAVG: 1364900 655.083 -23.259 103.724 -22.2761 485.24 101.901 120.933 101.076 -1192.37 ENERGY: 1364900 6332.2342 12187.9700 4985.6814 255.9769 -113936.4357 1497.8901 0.5393 0.0000 35204.3646 -53471.7793 308.4387 -88676.1439 -53287.9522 308.3247 -12147.7750 157.2760 456089.0880 -21.3395 -17.3478 SMD 1365000 -21.2541 -8.5706 -7.21555 0 0 -73.4012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1365000 -11001.8 -320.616 141.862 -320.616 -11143.8 376.399 129.541 384.792 -13067.9 GPRESSURE: 1365000 898.025 -208.996 304.333 -103.663 779.213 229.509 82.9646 87.3873 -1056.56 PRESSAVG: 1365000 705.19 42.4774 109.041 42.4774 497.343 134.773 105.822 141.635 -1233.99 GPRESSAVG: 1365000 699.789 42.4142 108.814 47.2083 499.294 127.768 91.941 151.224 -1233.64 TIMING: 1365000 CPU: 31753.2, 0.0233443/step Wall: 31753.2, 0.0233443/step, 30.0558 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1365000 6384.6478 12323.1641 5107.2626 235.6041 -113727.5779 1415.9838 1.0369 0.0000 34883.9703 -53375.9083 305.6317 -88259.8786 -53201.1316 308.2893 -11737.8463 206.8933 456425.6464 -10.4871 -11.5206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1365000 WRITING COORDINATES TO DCD FILE AT STEP 1365000 WRITING COORDINATES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART VELOCITIES SMD 1365100 -21.0067 -8.22608 -6.85027 0 0 -98.8498 PRESSURE: 1365100 -11523 170.997 -48.1541 170.997 -12004.3 63.4745 -60.9097 70.2592 -13908 GPRESSURE: 1365100 466.149 -74.1028 49.5512 -32.2392 207.221 21.6279 -71.4912 255.513 -1700.31 PRESSAVG: 1365100 688.042 134.798 3.43921 134.798 459.763 64.9464 -12.4882 72.0449 -1063.18 GPRESSAVG: 1365100 690.607 136.149 7.57642 131.856 456.932 78.1643 -15.3989 75.3894 -1063.93 ENERGY: 1365100 6393.1413 12171.2855 5029.5089 256.3483 -113562.1715 1319.2076 0.6536 0.0000 35102.7069 -53289.3193 307.5481 -88392.0263 -53100.1248 307.5659 -12478.4397 -342.3139 457332.1287 28.2080 27.8691 SMD 1365200 -20.6979 -8.39749 -7.08924 0 0 -82.3163 PRESSURE: 1365200 -11804.5 211.533 4.45031 211.533 -11735.6 209.891 -10.8329 218.377 -12844.2 GPRESSURE: 1365200 629.708 67.2641 75.5951 -91.3283 705.029 114.936 -38.8563 212.608 -788.011 PRESSAVG: 1365200 653.899 -11.6946 91.7597 -11.6946 360.713 76.3117 76.5859 85.1122 -1115.85 GPRESSAVG: 1365200 660.762 4.24635 81.9477 -21.927 358.658 63.0735 88.8644 77.7959 -1116.21 ENERGY: 1365200 6355.6895 12203.9644 4984.8202 242.0264 -113599.1598 1369.1220 1.2206 0.0000 35091.3398 -53350.9767 307.4485 -88442.3165 -53164.0254 308.2690 -12128.1369 182.2422 456508.4714 -33.7473 -32.2648 SMD 1365300 -20.4584 -8.75599 -7.27717 0 0 -69.3284 PRESSURE: 1365300 -11195.6 54.9689 86.8154 54.9689 -11400.8 196.162 64.7052 203.322 -12998.7 GPRESSURE: 1365300 1089.09 -31.9643 -12.5038 -79.6191 807.679 -139.896 128.439 9.31157 -830.633 PRESSAVG: 1365300 745.716 32.1946 195.412 32.1946 481.568 112.748 179.152 122.516 -1186.61 GPRESSAVG: 1365300 741.097 20.7047 202.28 40.913 483.33 112.518 170.605 117.368 -1182.24 ENERGY: 1365300 6379.5785 12277.2014 5054.6902 255.1561 -113538.3470 1279.0475 2.6188 0.0000 34985.7414 -53304.3132 306.5233 -88290.0545 -53119.8922 307.5972 -11865.0262 355.3785 456624.0321 13.5566 14.0613 SMD 1365400 -20.92 -8.35984 -7.11834 0 0 -80.4329 PRESSURE: 1365400 -11685.9 372.204 38.8812 372.204 -11929.8 287.185 19.5224 295.111 -13007.8 GPRESSURE: 1365400 698.223 316.376 278.528 367.158 431.629 31.2803 49.2594 214.439 -1028.32 PRESSAVG: 1365400 593.947 99.629 126.654 99.629 372.833 84.7749 108.181 91.6953 -1026.08 GPRESSAVG: 1365400 589.002 95.8666 121.896 109.899 377.537 88.4313 113.191 96.314 -1023.42 ENERGY: 1365400 6435.4815 12252.5001 5043.7590 237.1753 -113811.4517 1455.1239 2.4705 0.0000 35112.6290 -53272.3124 307.6350 -88384.9415 -53092.0658 308.7685 -12207.8348 33.8439 457376.7429 -19.7657 -18.9596 SMD 1365500 -21.0163 -8.44611 -7.13423 0 0 -79.3988 PRESSURE: 1365500 -11794.3 384.527 -149.866 384.527 -12129.4 -36.8235 -166.7 -24.9532 -13299.1 GPRESSURE: 1365500 718.845 277.923 50.8826 57.6182 328.848 -101.93 -114.765 -86.1632 -1276.29 PRESSAVG: 1365500 724.369 146.376 126.742 146.376 474.053 166.922 110.113 179.185 -1129.05 GPRESSAVG: 1365500 724.69 162.237 127.141 136.428 473.179 171.598 110.676 184.494 -1132.09 ENERGY: 1365500 6411.5997 12215.1881 4996.4806 254.6688 -113702.8267 1394.8869 1.1647 0.0000 35084.6878 -53344.1501 307.3902 -88428.8379 -53155.8399 308.2671 -12407.6021 -76.1980 456747.8269 23.1230 21.9247 SMD 1365600 -20.9842 -8.46386 -7.8153 0 0 -32.148 PRESSURE: 1365600 -11815.1 310.901 -125.307 310.901 -12266.3 141.442 -146.128 148.002 -13660.6 GPRESSURE: 1365600 509.843 156.551 -109.727 116.316 201.592 64.897 -145.72 160.311 -1506.1 PRESSAVG: 1365600 652.103 171.43 21.6298 171.43 413.473 108.39 1.79135 118.443 -1034.56 GPRESSAVG: 1365600 655.318 161.25 30.5813 168.819 408.469 109.324 -7.32108 109.991 -1035.55 ENERGY: 1365600 6356.3007 12275.3264 5038.7340 227.3918 -113722.0181 1424.2348 1.1611 0.0000 34973.0021 -53425.8671 306.4117 -88398.8693 -53236.7163 308.0499 -12580.6830 -264.8887 457234.6026 10.3374 9.4122 SMD 1365700 -20.5568 -8.27694 -8.59084 0 -0 21.6663 PRESSURE: 1365700 -11458.8 290.109 78.1533 290.109 -11563.3 656.821 57.5378 653.632 -13148.3 GPRESSURE: 1365700 845.756 160.233 150.3 135.242 793.999 248.94 -179.555 274.624 -705.895 PRESSAVG: 1365700 592.333 108.388 131.556 108.388 498.554 114.82 113.119 115.02 -1065.32 GPRESSAVG: 1365700 593.489 102.24 131.757 114.507 487.772 111.846 123.098 123.883 -1063.69 ENERGY: 1365700 6405.2385 12199.2377 5012.3522 244.1029 -114035.9734 1682.6207 0.8240 0.0000 34977.0806 -53514.5170 306.4474 -88491.5976 -53333.4651 307.1562 -12056.7996 311.2865 455826.3656 8.5226 5.8563 SMD 1365800 -20.3498 -8.25119 -8.58723 0 -0 21.3463 PRESSURE: 1365800 -11947.9 68.6297 369.2 68.6297 -12179.3 8.81148 350.511 0.912737 -13871.8 GPRESSURE: 1365800 476.535 159.779 298.237 229.954 350.313 64.8334 168.605 -42.2398 -1232.5 PRESSAVG: 1365800 610.344 98.0221 99.1805 98.0221 478.751 138.952 75.9449 133.943 -1149.74 GPRESSAVG: 1365800 608.375 105.291 101.274 95.8198 483.605 140.138 69.9794 125.681 -1145.85 ENERGY: 1365800 6428.0830 12217.4754 5023.0547 241.4022 -113802.9776 1345.6559 1.0288 0.0000 35120.9877 -53425.2900 307.7083 -88546.2777 -53236.8564 307.9355 -12666.3029 -135.2171 457246.2389 -20.2159 -17.9580 SMD 1365900 -21.033 -8.27065 -8.61832 0 -0 23.437 PRESSURE: 1365900 -11754.2 423.92 101.588 423.92 -11572.8 293.735 72.9275 285.368 -13775.4 GPRESSURE: 1365900 705.664 267.106 -137.884 225.619 778.164 236.878 -66.7446 265.646 -1423.07 PRESSAVG: 1365900 695.642 178.515 116.266 178.515 466.796 55.6733 90.9412 48.0398 -1158.83 GPRESSAVG: 1365900 702.202 179.969 105.655 178.36 469.473 47.5999 97.6746 56.8847 -1157.67 ENERGY: 1365900 6399.7242 12306.6181 4998.5752 264.5897 -113929.1104 1494.3764 1.6769 0.0000 35060.0308 -53403.5190 307.1742 -88463.5498 -53217.2502 307.8469 -12367.5065 20.2519 457133.4360 1.2030 4.6671 SMD 1366000 -21.6709 -8.44319 -8.22378 0 0 -4.04525 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1366000 -11815.6 247.907 185.96 247.907 -11396.9 187.161 162.491 182.2 -13432.2 GPRESSURE: 1366000 513.703 -86.515 126.705 190.847 590.248 157.255 322.255 147.015 -1198.2 PRESSAVG: 1366000 652.601 184.135 19.0008 184.135 503.878 93.9437 -7.18251 84.4549 -1095.85 GPRESSAVG: 1366000 644.869 174.712 11.8051 183.249 502.836 107.694 -0.733533 76.136 -1102.27 TIMING: 1366000 CPU: 31776.4, 0.0232367/step Wall: 31776.4, 0.0232367/step, 29.9108 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1366000 6391.8409 12157.1709 5038.8742 263.8914 -113845.1185 1535.6666 1.4097 0.0000 35037.4887 -53418.7762 306.9767 -88456.2649 -53239.4589 307.6948 -12214.9002 -31.4164 458133.1595 20.2106 15.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1366000 WRITING COORDINATES TO DCD FILE AT STEP 1366000 WRITING COORDINATES TO RESTART FILE AT STEP 1366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1366000 FINISHED WRITING RESTART VELOCITIES SMD 1366100 -21.0979 -8.66364 -8.21625 0 0 -4.638 PRESSURE: 1366100 -11365.6 254.782 -118.732 254.782 -11376.8 318.643 -139.103 314.326 -12791.5 GPRESSURE: 1366100 816.767 136.804 -30.3306 262.108 721.922 132.663 -89.3165 34.7114 -872.135 PRESSAVG: 1366100 663.041 157.89 115.503 157.89 434.43 115.684 93.348 111.026 -1156.64 GPRESSAVG: 1366100 655.253 156.377 123.543 161.878 440.527 106.902 82.7547 118.613 -1164.34 ENERGY: 1366100 6395.1403 12242.2542 5055.6633 262.2826 -113919.3574 1468.8467 1.3695 0.0000 35056.1471 -53437.6538 307.1402 -88493.8008 -53256.4777 307.5419 -11844.6160 222.1847 457036.9087 -19.7229 -22.8530 SMD 1366200 -21.2724 -8.52083 -7.42549 0 0 -59.6486 PRESSURE: 1366200 -11174 205.56 -85.836 205.56 -11828.4 -5.24851 -99.2998 -14.7304 -13149.7 GPRESSURE: 1366200 1064.66 173.083 -108.045 41.3393 227.073 -125.157 55.4626 -69.8653 -1043.63 PRESSAVG: 1366200 703.738 195.572 147.291 195.572 428.131 101.736 129.633 97.3021 -1132.89 GPRESSAVG: 1366200 712.588 213.49 147.932 186.847 421.542 101.901 132.821 102.225 -1132 ENERGY: 1366200 6520.6884 12166.6010 5079.2332 233.5804 -113919.8023 1414.0279 1.2174 0.0000 34987.1886 -53517.2653 306.5360 -88504.4539 -53340.0500 307.6557 -12050.7068 82.7013 455905.7823 -0.3401 0.7101 SMD 1366300 -21.3575 -8.54896 -7.19291 0 0 -75.8774 PRESSURE: 1366300 -11443.2 -132.383 -4.87551 -132.383 -11767.5 226.446 -9.02257 218.154 -14103.7 GPRESSURE: 1366300 457.89 -85.7336 132.284 -187.877 194.253 -41.4508 75.8 106.479 -1838.12 PRESSAVG: 1366300 782.007 219.945 82.2669 219.945 478.574 61.9295 71.192 52.4897 -1195.71 GPRESSAVG: 1366300 784.179 214.233 78.911 230.655 475.896 58.4559 65.7068 45.4756 -1194.8 ENERGY: 1366300 6335.5051 12230.6576 5009.8012 260.7318 -113247.4093 1023.3372 0.9852 0.0000 34884.8279 -53501.5633 305.6392 -88386.3912 -53312.3730 307.4920 -12438.1544 -395.3274 456992.3358 21.6239 21.7575 SMD 1366400 -20.8232 -8.46472 -7.56784 0 0 -49.897 PRESSURE: 1366400 -11660.6 136.714 66.3769 136.714 -11790.6 176.847 55.5401 171.364 -13309.6 GPRESSURE: 1366400 591.454 93.4923 176.006 -6.59197 697.937 60.5658 77.445 76.9375 -911.867 PRESSAVG: 1366400 767.261 127.372 21.6374 127.372 493.748 28.4788 16.4279 21.8681 -1226.31 GPRESSAVG: 1366400 769.107 131.249 19.7142 113.848 496.998 18.665 23.5811 31.4376 -1218.72 ENERGY: 1366400 6384.9374 12159.1329 5048.5183 250.8960 -114022.7993 1473.8235 1.1317 0.0000 35203.9547 -53500.4048 308.4352 -88704.3595 -53317.0486 307.6521 -12253.6037 125.8413 455628.0677 11.5656 15.7957 SMD 1366500 -20.4511 -8.17835 -7.42127 0 0 -60.1501 PRESSURE: 1366500 -11228.3 133.133 299.901 133.133 -11284.9 85.4194 298.011 73.0816 -13723.7 GPRESSURE: 1366500 1029.71 169.841 69.5121 -72.2206 705.134 79.0085 21.6224 77.1603 -1306.1 PRESSAVG: 1366500 734.189 143.922 92.2723 143.922 502.203 95.8568 84.41 85.1495 -1290.94 GPRESSAVG: 1366500 737.693 138.401 103.33 146.477 501.581 101.614 66.8485 81.6069 -1293.31 ENERGY: 1366500 6340.2602 12247.3084 5057.7549 255.9524 -113842.6015 1378.0033 1.3664 0.0000 35076.2578 -53485.6982 307.3164 -88561.9560 -53293.9782 308.1342 -12078.9968 142.9172 456560.9815 -18.1823 -18.0119 SMD 1366600 -20.5524 -8.29964 -7.7555 0 0 -36.9976 PRESSURE: 1366600 -11477.5 202.223 464.488 202.223 -11841.3 136.984 467.138 130.98 -13948.4 GPRESSURE: 1366600 632.642 108.872 359.387 44.5543 285.478 187.473 393.664 88.0923 -1568.22 PRESSAVG: 1366600 840.972 189.654 112.576 189.654 521.412 -52.336 110.509 -59.6003 -1285.97 GPRESSAVG: 1366600 833.126 184.932 98.1002 197.135 532.464 -47.8178 121.479 -57.2248 -1290.55 ENERGY: 1366600 6364.7200 12313.5236 5054.9643 244.7685 -113573.1829 1230.0723 1.9771 0.0000 34975.3121 -53387.8450 306.4319 -88363.1571 -53205.4839 307.8121 -12422.4064 -216.6990 456911.1915 25.4725 25.0121 SMD 1366700 -20.69 -8.39578 -7.45626 0 0 -57.8583 PRESSURE: 1366700 -11079.1 129.4 287.472 129.4 -11492.6 -128.441 286.492 -129.794 -13382.6 GPRESSURE: 1366700 1168.97 286.627 55.3671 44.6224 520.411 -4.56325 221.113 -203.192 -1228.53 PRESSAVG: 1366700 846.627 68.9353 60.7062 68.9353 415.927 39.8088 60.5691 38.7921 -1400.72 GPRESSAVG: 1366700 849.808 70.463 60.8817 67.6015 412.786 41.4355 67.3403 34.2008 -1397.88 ENERGY: 1366700 6334.5452 12188.1365 5074.9541 242.7221 -113714.6521 1383.6140 1.7016 0.0000 35230.2546 -53258.7240 308.6656 -88488.9786 -53072.6675 308.0011 -11984.7602 153.6153 456272.0736 -46.0565 -45.0959 SMD 1366800 -20.6045 -8.51308 -7.26355 0 0 -71.3165 PRESSURE: 1366800 -11116.4 137.68 153.433 137.68 -11458.9 -103.314 159.238 -104.136 -13745.4 GPRESSURE: 1366800 925.882 86.4779 -13.1123 -28.3412 815.289 -4.86431 141.044 -54.0155 -1295.25 PRESSAVG: 1366800 854.246 119.4 94.1897 119.4 492.312 -11.0065 98.212 -14.3404 -1364.12 GPRESSAVG: 1366800 849.058 127.419 100.635 115.822 493.075 -10.0038 92.9586 -14.6266 -1366.4 ENERGY: 1366800 6381.3112 12247.5858 5042.6579 251.7736 -113726.4210 1435.9221 1.5707 0.0000 35093.5391 -53272.0605 307.4678 -88365.5996 -53091.4166 308.2939 -12106.8855 148.6400 455679.8023 -5.8529 -8.0894 SMD 1366900 -20.8452 -8.22133 -7.29558 0 0 -69.1606 PRESSURE: 1366900 -11548 186.437 99.6278 186.437 -11639 -241.031 104.792 -247.282 -13541.4 GPRESSURE: 1366900 809.044 -9.79595 97.4086 27.1709 774.781 -81.9877 50.195 -11.4626 -1175.51 PRESSAVG: 1366900 818.42 67.3468 72.4432 67.3468 547.959 -47.7863 76.6403 -52.0765 -1342.55 GPRESSAVG: 1366900 820.858 59.3324 70.2595 58.9396 540.768 -47.4116 75.3692 -53.4635 -1344.53 ENERGY: 1366900 6390.1584 12239.9310 4978.6902 260.5135 -113772.1870 1387.9166 1.7662 0.0000 35186.5775 -53326.6335 308.2829 -88513.2109 -53139.6255 308.0651 -12242.8233 136.1036 454983.9459 7.9430 5.6992 SMD 1367000 -21.2878 -8.30594 -6.98147 0 0 -91.0543 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1367000 -11331.7 214.718 -34.2469 214.718 -11642.7 152.427 -31.3799 152.131 -13281.1 GPRESSURE: 1367000 1059.88 401.259 -14.0668 251.077 641.595 437.541 17.9591 265.461 -1149.04 PRESSAVG: 1367000 821.623 79.1721 58.888 79.1721 571.451 75.3904 62.2781 73.8379 -1443.16 GPRESSAVG: 1367000 821.533 75.4006 63.5864 86.5802 566.738 67.1549 64.3486 75.639 -1438.59 TIMING: 1367000 CPU: 31799.5, 0.023142/step Wall: 31799.5, 0.023142/step, 29.7825 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1367000 6257.2708 12216.0852 4988.1547 253.5827 -113538.4001 1256.8698 1.6632 0.0000 35203.3982 -53361.3755 308.4303 -88564.7737 -53168.6797 308.7350 -12085.1676 184.1471 454951.3020 -16.6955 -16.7722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1367000 WRITING COORDINATES TO DCD FILE AT STEP 1367000 WRITING COORDINATES TO RESTART FILE AT STEP 1367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1367000 FINISHED WRITING RESTART VELOCITIES SMD 1367100 -21.2855 -8.4663 -7.23236 0 0 -73.6921 PRESSURE: 1367100 -11424 296.957 65.2331 296.957 -12489.9 -190.473 65.7977 -188.604 -13414.4 GPRESSURE: 1367100 634.904 388.871 108.753 375.427 -47.8827 -126.337 260.739 -142.177 -1509.91 PRESSAVG: 1367100 868.863 68.8232 115.261 68.8232 492.423 12.0362 116.23 13.0724 -1304.83 GPRESSAVG: 1367100 859.952 73.3671 119.499 72.8711 487.728 24.4915 112.454 3.28906 -1303.39 ENERGY: 1367100 6281.9835 12125.4998 5049.7028 243.9490 -113325.2462 1071.0361 1.5757 0.0000 35256.6567 -53294.8427 308.8969 -88551.4994 -53110.3853 307.7963 -12442.7536 -307.6296 456976.0041 18.8176 14.7625 SMD 1367200 -21.2706 -8.87256 -7.53618 0 0 -52.6527 PRESSURE: 1367200 -10822.2 203.064 503.539 203.064 -11404.6 17.6448 502.972 15.9232 -13061.2 GPRESSURE: 1367200 1289.65 310.824 350.093 62.197 715.374 4.87992 370.745 100.572 -926.014 PRESSAVG: 1367200 824.9 48.7901 97.7809 48.7901 458.487 -25.6217 99.7597 -25.5032 -1342.97 GPRESSAVG: 1367200 835.08 53.8926 85.7913 45.6877 474.979 -24.8841 106.832 -24.944 -1347.27 ENERGY: 1367200 6392.4680 12123.9522 5069.6462 263.9878 -113515.0536 1309.8960 1.5195 0.0000 35057.5877 -53295.9962 307.1528 -88353.5838 -53109.0453 307.7602 -11762.6753 359.6686 455558.8579 -19.8609 -12.4032 SMD 1367300 -21.3558 -8.7893 -7.5378 0 0 -52.6098 PRESSURE: 1367300 -11576.7 177.438 190.637 177.438 -12149.7 -140.97 193.8 -155.608 -13865.1 GPRESSURE: 1367300 399.039 232.855 108.983 163.114 -136.705 -28.6467 301.184 -96.7301 -1743.09 PRESSAVG: 1367300 732.678 167.38 118.18 167.38 500.886 17.5858 119.232 9.00524 -1304.1 GPRESSAVG: 1367300 730.926 164.752 128.098 163.172 496.143 10.8379 111.087 14.9167 -1295.2 ENERGY: 1367300 6417.4624 12193.3165 5042.9353 236.1945 -113253.8398 973.1169 1.7638 0.0000 35053.5959 -53335.4544 307.1178 -88389.0503 -53158.2477 307.7128 -12530.4632 -493.5842 455963.5418 -23.5138 -22.7107 SMD 1367400 -21.6299 -9.18604 -7.84079 0 0 -31.6275 PRESSURE: 1367400 -11525.7 -97.1167 31.708 -97.1167 -11400.8 -13.8739 39.6776 -29.5934 -12984.2 GPRESSURE: 1367400 646.061 30.7743 190.042 13.3015 704.059 86.3564 95.0609 -39.4647 -888.289 PRESSAVG: 1367400 723.064 102.981 121.024 102.981 468.6 -7.26695 124.7 -22.6426 -1243.2 GPRESSAVG: 1367400 717.816 100.303 120.156 103.561 474.278 -4.4582 135.81 -17.8457 -1247.47 ENERGY: 1367400 6336.3661 12152.1123 5017.3714 247.5978 -113319.3952 1204.3415 0.7081 0.0000 35173.4449 -53187.4532 308.1678 -88360.8981 -53004.7666 308.3324 -11970.2356 153.9435 456344.3639 -17.1799 -18.4576 SMD 1367500 -21.6008 -8.77132 -7.69018 0 0 -42.1612 PRESSURE: 1367500 -12189.1 -254.541 212.878 -254.541 -11768.5 -28.8097 209.49 -47.5376 -13174.3 GPRESSURE: 1367500 242.625 -158.639 141.801 -141.168 355.41 17.0267 321.972 178.462 -1220.84 PRESSAVG: 1367500 624.055 178.14 83.1443 178.14 573.873 -17.4612 86.7107 -35.1228 -1164.72 GPRESSAVG: 1367500 627.191 174.006 75.6198 195.134 574.795 -9.82232 91.9202 -41.6563 -1166.43 ENERGY: 1367500 6389.3344 12172.7841 5025.1518 245.3742 -113452.2118 1106.1687 1.2697 0.0000 35259.3893 -53252.7397 308.9208 -88512.1290 -53061.9498 308.6946 -12377.2986 -207.6005 456256.9119 11.0682 11.8509 SMD 1367600 -21.4766 -8.39612 -7.78281 0 0 -35.7945 PRESSURE: 1367600 -11558.1 582.855 222.788 582.855 -11353.2 13.7589 215.262 -7.88732 -13663.7 GPRESSURE: 1367600 682.905 415.613 195.703 441.707 861.546 48.8973 81.6049 23.0518 -1440.27 PRESSAVG: 1367600 722.429 177.003 111.782 177.003 478.997 2.01453 106.607 -16.272 -1257.84 GPRESSAVG: 1367600 717.938 182.346 117.717 156.26 477.362 -1.50909 100.652 -18.0924 -1256.41 ENERGY: 1367600 6413.4446 12132.3994 5035.8432 226.6746 -113564.8771 1265.5001 2.5617 0.0000 35315.8867 -53172.5667 309.4158 -88488.4534 -52984.5286 308.4303 -12191.6805 34.7259 455872.8128 -18.8038 -20.3699 SMD 1367700 -21.163 -8.07649 -7.4508 0 0 -58.9321 PRESSURE: 1367700 -10998.6 713.307 442.35 713.307 -11891.7 296.111 426.69 281.71 -13609.3 GPRESSURE: 1367700 1077.73 357.58 320.109 427.987 473.613 230.002 343.691 92.1752 -1459.6 PRESSAVG: 1367700 719.039 76.7608 53.202 76.7608 594.249 1.24069 37.6641 -18.529 -1278.96 GPRESSAVG: 1367700 729.066 72.6708 47.4814 80.2075 592.894 -4.7477 39.2579 -4.66498 -1283.93 ENERGY: 1367700 6367.9493 12338.5134 5002.4843 267.0235 -113353.6093 1193.2854 1.7772 0.0000 35095.2620 -53087.3141 307.4829 -88182.5761 -52906.3050 308.9381 -12166.5339 30.5806 455434.0905 11.4419 12.6783 SMD 1367800 -20.7422 -8.6409 -7.52596 0 0 -53.7794 PRESSURE: 1367800 -11195.4 159.698 317.53 159.698 -11749.4 48.6484 307.806 36.3929 -13919.7 GPRESSURE: 1367800 601.941 135.012 261.07 85.4325 473.739 93.3163 307.549 159.246 -1501.76 PRESSAVG: 1367800 657.361 164.874 32.7525 164.874 512.868 100.138 22.1818 86.0687 -1243.39 GPRESSAVG: 1367800 659.804 164.017 37.8897 163.731 509.367 103.377 12.9532 76.2551 -1239.25 ENERGY: 1367800 6313.0242 12250.9100 5070.1923 253.3292 -113371.1118 1016.3954 0.9572 0.0000 35328.8345 -53137.4691 309.5293 -88466.3036 -52952.6422 309.2030 -12288.1499 -142.0283 456196.9294 -24.3864 -23.3611 SMD 1367900 -20.111 -8.16822 -7.53543 0 0 -53.1914 PRESSURE: 1367900 -11790.4 97.2281 -248.396 97.2281 -11430 -49.4566 -254.919 -64.457 -12788.2 GPRESSURE: 1367900 795.177 21.4456 -67.5904 -85.0669 926.718 88.5004 -12.4656 5.10618 -784.278 PRESSAVG: 1367900 648.648 -4.77874 -13.7412 -4.77874 516.597 99.0706 -24.8342 83.99 -1180.95 GPRESSAVG: 1367900 645.032 -0.447998 -8.43789 2.83168 516.476 101.826 -10.5255 79.8909 -1179.69 ENERGY: 1367900 6369.6480 12384.2537 5044.2446 253.7933 -113429.7946 1206.2485 1.3280 0.0000 35040.6720 -53129.6064 307.0046 -88170.2785 -52945.8828 308.3277 -12002.8840 312.5391 455624.1488 -5.2345 -6.0597 SMD 1368000 -20.2342 -8.34531 -7.61696 0 0 -47.5957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1368000 -11740.3 -110.459 95.8687 -110.459 -12127.8 -19.0668 81.6254 -25.0323 -13222.8 GPRESSURE: 1368000 891.353 -112.822 96.864 -78.2194 336.316 11.1088 6.93094 8.00741 -1017.75 PRESSAVG: 1368000 728.343 11.1445 -39.5549 11.1445 510.126 72.8144 -49.5995 63.0145 -1252.18 GPRESSAVG: 1368000 727.207 9.90598 -48.7136 16.0075 505.131 58.1505 -65.463 66.5168 -1250.52 TIMING: 1368000 CPU: 31822.7, 0.023183/step Wall: 31822.7, 0.023183/step, 29.8288 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1368000 6444.9107 12202.5084 5049.3391 218.8518 -113654.5288 1246.3653 2.4915 0.0000 35324.0908 -53165.9712 309.4877 -88490.0620 -52991.4050 310.0178 -12363.6075 69.9724 455366.7184 -4.5697 -6.0609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1368000 WRITING COORDINATES TO DCD FILE AT STEP 1368000 WRITING COORDINATES TO RESTART FILE AT STEP 1368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1368000 FINISHED WRITING RESTART VELOCITIES SMD 1368100 -21.1172 -8.07741 -7.71937 0 0 -40.55 PRESSURE: 1368100 -11440.4 -70.7918 -287.712 -70.7918 -11599.9 -103.606 -295.546 -107.667 -12688.1 GPRESSURE: 1368100 886.905 24.045 -82.9444 -128.25 664.493 53.1512 -87.0239 36.3833 -801.906 PRESSAVG: 1368100 678.752 11.9712 76.9462 11.9712 521.472 123.682 70.1784 117.738 -1239.71 GPRESSAVG: 1368100 671.559 15.8472 74.3501 4.4237 527.114 123.472 79.4437 114.114 -1236.33 ENERGY: 1368100 6371.9078 12242.1004 5103.6763 248.5344 -113322.9965 1170.6253 0.9420 0.0000 35078.8457 -53106.3647 307.3390 -88185.2103 -52926.8404 308.7805 -11909.4785 249.8306 455330.6724 -13.1624 -12.5510 SMD 1368200 -21.9566 -8.53205 -7.84367 0 0 -31.9831 PRESSURE: 1368200 -11413.3 195.663 -132.853 195.663 -11925.8 -118.118 -138.697 -122.08 -12919.7 GPRESSURE: 1368200 859.01 133.791 -150.759 47.843 324.5 28.3466 8.05089 -236.165 -1009.28 PRESSAVG: 1368200 766.756 76.2222 15.9855 76.2222 430.431 27.3349 7.59682 21.9968 -1142.52 GPRESSAVG: 1368200 772.631 78.4412 19.7774 72.6987 427.478 34.0764 9.28706 25.286 -1151.22 ENERGY: 1368200 6397.7773 12293.3317 5113.4010 248.8640 -113537.0463 1250.5958 0.3979 0.0000 35074.0912 -53158.5874 307.2974 -88232.6786 -52970.7746 308.9399 -12086.2507 58.0781 454363.5680 18.2222 16.2964 LDB: ============= START OF LOAD BALANCING ============== 31871.8 LDB: ============== END OF LOAD BALANCING =============== 31871.8 SMD 1368300 -21.7663 -8.95403 -7.6581 0 0 -44.9462 PRESSURE: 1368300 -11482.9 -6.2128 69.125 -6.2128 -11556.6 34.4936 48.4198 23.4523 -13446.7 GPRESSURE: 1368300 768.717 -57.6258 221.014 12.5973 642.177 89.4697 -94.6672 -9.86448 -1280.41 PRESSAVG: 1368300 627.77 -44.9534 4.16377 -44.9534 535.758 8.54008 -6.94648 0.988149 -1186.87 GPRESSAVG: 1368300 628.17 -51.36 0.981933 -38.9329 542.031 17.5399 -7.00331 1.76281 -1191.6 ENERGY: 1368300 6433.8770 12433.5638 5014.3395 242.6468 -113442.3147 1178.8131 1.3991 0.0000 34945.6568 -53192.0186 306.1721 -88137.6754 -53014.6945 308.5352 -12162.0823 43.4940 454185.0321 -7.7793 -7.1319 LDB: ============= START OF LOAD BALANCING ============== 31874.1 LDB: TIME 31874.1 LOAD: AVG 1.54729 MAX 1.60305 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2649 LDB: TIME 31874.1 LOAD: AVG 1.54729 MAX 1.60305 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2649 LDB: ============== END OF LOAD BALANCING =============== 31874.1 SMD 1368400 -21.6338 -8.82619 -7.31742 0 0 -68.6857 PRESSURE: 1368400 -11943.9 20.8812 -19.8657 20.8812 -11861.2 299.811 -45.301 280.333 -13774.6 GPRESSURE: 1368400 496.865 -53.0416 16.8215 -29.5315 249.467 60.371 -274.572 126.455 -1708.53 PRESSAVG: 1368400 690.76 -3.3386 39.2656 -3.3386 561.112 90.6528 17.7507 74.6869 -1241.72 GPRESSAVG: 1368400 689.132 6.29123 40.9705 -3.10412 556.271 82.2573 6.13085 74.4568 -1229.97 ENERGY: 1368400 6407.1927 12268.4945 4959.5745 230.3858 -113533.6657 1179.4853 2.8441 0.0000 35243.1208 -53242.5681 308.7783 -88485.6889 -53058.9703 309.3433 -12526.5468 -320.7323 454382.0717 3.3844 5.1443 SMD 1368500 -21.6115 -8.13788 -7.17539 0 0 -78.623 PRESSURE: 1368500 -11630.4 107 245.826 107 -11208.4 457.82 227.656 442.527 -13000.9 GPRESSURE: 1368500 792.834 -100.904 125.831 -31.4073 948.995 207.41 160.82 252.481 -950.977 PRESSAVG: 1368500 663.824 27.4974 167.765 27.4974 559.088 156.442 145.874 138.265 -1181.37 GPRESSAVG: 1368500 665.233 24.4315 162.211 25.0162 560.97 161.739 148.574 137.093 -1182.38 ENERGY: 1368500 6321.0258 12202.5485 5075.5516 237.0772 -113363.1177 1072.5329 1.7846 0.0000 35230.4731 -53222.1241 308.6675 -88452.5972 -53032.6593 309.1379 -11946.5459 263.6173 454984.4167 13.8468 14.6062 SMD 1368600 -21.351 -7.90059 -6.95149 0 0 -94.249 PRESSURE: 1368600 -12571.7 71.9778 199.483 71.9778 -11966.5 -89.2645 184.413 -109.884 -14062.7 GPRESSURE: 1368600 192.626 -106.851 183.226 -34.0725 492.064 189.914 75.7 -9.83721 -1457.38 PRESSAVG: 1368600 459.354 8.2878 37.274 8.2878 604.012 126.233 23.0654 106.863 -1087.86 GPRESSAVG: 1368600 462.743 8.43042 42.8316 5.80984 601.328 119.462 23.2954 105.416 -1081.3 ENERGY: 1368600 6389.4003 12093.7242 5057.4900 239.6957 -113470.8248 1179.4432 1.7576 0.0000 35249.5636 -53259.7502 308.8348 -88509.3138 -53074.1060 308.3406 -12866.9931 -257.5636 454595.8980 -8.1643 -5.7439 SMD 1368700 -20.7306 -8.45436 -6.89302 0 0 -98.3811 PRESSURE: 1368700 -11757.5 91.0518 24.8012 91.0518 -11425.4 21.7221 8.42498 3.73315 -13274.4 GPRESSURE: 1368700 889.065 188.365 -37.2036 132.86 802 204.301 -119.348 2.84747 -1125.16 PRESSAVG: 1368700 600.013 49.5445 196.458 49.5445 491.807 44.1107 178.9 21.694 -1118.22 GPRESSAVG: 1368700 598.294 51.8478 195.089 60.9331 492.138 46.849 181.943 24.2473 -1123.91 ENERGY: 1368700 6469.6070 12140.2111 5079.0059 246.5011 -113543.9224 1272.3309 1.3441 0.0000 35139.4198 -53195.5026 307.8697 -88334.9224 -53020.8083 309.5152 -12152.4715 188.6350 455166.6779 -8.8014 -11.1601 SMD 1368800 -20.9526 -8.49532 -7.11154 0 0 -83.2677 PRESSURE: 1368800 -11940.9 206.283 184.609 206.283 -11271.5 -89.3351 168.96 -108.195 -12833.2 GPRESSURE: 1368800 472.802 156.413 133.28 272.787 927.89 -19.5663 225.297 116.572 -769.861 PRESSAVG: 1368800 565.113 71.6929 102.402 71.6929 512.113 45.8142 89.2045 26.664 -1136.61 GPRESSAVG: 1368800 557.419 67.9195 107.223 66.327 515.604 44.6941 78.8119 23.4378 -1150.84 ENERGY: 1368800 6307.7989 12233.7777 5074.1218 243.5266 -113616.8000 1224.5993 1.9255 0.0000 35239.3155 -53291.7346 308.7450 -88531.0502 -53104.2640 308.6915 -12015.2220 210.2769 455371.5025 -19.7956 -25.9400 SMD 1368900 -21.191 -8.48688 -7.73625 0 0 -39.9328 PRESSURE: 1368900 -11977.9 31.7257 -425.815 31.7257 -12108.3 181.197 -439.472 164.699 -12865.9 GPRESSURE: 1368900 336.888 131.788 -103.858 95.1151 -50.5128 20.6609 -248.652 104.658 -940.957 PRESSAVG: 1368900 572.112 40.7408 36.9048 40.7408 592.254 128.726 21.1164 108.533 -1182.96 GPRESSAVG: 1368900 576.383 38.8757 32.6935 56.8036 582.606 131.917 30.7364 114.704 -1168.88 ENERGY: 1368900 6406.8202 12231.1505 5054.6689 234.4334 -113560.0915 1289.6661 2.4388 0.0000 35164.6707 -53176.2430 308.0910 -88340.9137 -52982.3602 308.5612 -12317.3472 -218.1939 456249.6191 -6.1966 -3.2985 SMD 1369000 -21.1854 -8.19839 -7.88185 0 0 -29.8862 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1369000 -10854.3 -91.4668 -53.4161 -91.4668 -11607.4 127.044 -64.3677 113.46 -13082.7 GPRESSURE: 1369000 1012.01 -70.161 -92.161 61.2535 271.634 228.58 -1.72614 151.655 -1108.49 PRESSAVG: 1369000 536.179 90.2635 40.5345 90.2635 483.176 48.9517 29.6964 36.3007 -963.43 GPRESSAVG: 1369000 537.449 94.8322 47.5906 73.3636 488.02 47.6517 21.9044 31.3683 -971.151 TIMING: 1369000 CPU: 31846, 0.0232921/step Wall: 31846, 0.0232921/step, 29.9627 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1369000 6412.4970 12158.9313 5048.4147 242.5770 -113504.3278 1287.1446 1.9514 0.0000 35138.5729 -53214.2388 307.8623 -88352.8117 -53028.9148 308.4808 -11848.1412 58.3849 456329.3899 18.6416 18.1063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1369000 WRITING COORDINATES TO DCD FILE AT STEP 1369000 WRITING COORDINATES TO RESTART FILE AT STEP 1369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1369000 FINISHED WRITING RESTART VELOCITIES SMD 1369100 -21.2628 -8.26312 -7.80003 0 0 -35.6406 PRESSURE: 1369100 -11640.8 -180.313 -337.937 -180.313 -11815 223.475 -341.891 200.824 -13098.6 GPRESSURE: 1369100 475.408 -42 -245.899 22.9167 602.326 192.999 -174.65 16.1635 -1181.47 PRESSAVG: 1369100 499.923 83.131 24.1308 83.131 496.21 108.488 20.0229 91.5731 -1006.12 GPRESSAVG: 1369100 500.647 80.5122 16.5098 79.0833 498.97 111.953 34.7904 87.5157 -1001.21 ENERGY: 1369100 6403.0971 12113.7758 5036.9939 261.4070 -113509.7660 1222.0684 2.4589 0.0000 35263.3528 -53206.6120 308.9556 -88469.9648 -53018.2615 308.7234 -12184.8153 -34.5787 455545.1608 -3.3307 -0.5309 SMD 1369200 -20.8628 -8.3622 -7.39888 0 0 -63.5819 PRESSURE: 1369200 -11419.1 -252.888 -177.834 -252.888 -12322.1 65.0234 -183.56 41.0031 -12840.5 GPRESSURE: 1369200 732.012 -61.1018 -144.151 33.71 315.407 -87.3307 10.31 -22.4151 -808.664 PRESSAVG: 1369200 654.98 38.6281 -28.4313 38.6281 421.951 44.7869 -30.8585 22.3827 -1034.59 GPRESSAVG: 1369200 659.48 42.593 -24.5542 44.1353 423.142 40.6179 -49.0371 23.8997 -1033.58 ENERGY: 1369200 6389.0109 12248.1519 5007.1890 248.4825 -113466.8980 1264.2482 1.7606 0.0000 35023.0265 -53285.0284 306.8500 -88308.0549 -53104.8830 308.1498 -12193.8814 79.5850 456029.8803 14.1134 16.3487 SMD 1369300 -20.7916 -8.51766 -7.5396 0 0 -53.8739 PRESSURE: 1369300 -11440.1 -177.341 -222.938 -177.341 -11770.6 -20.8581 -236.966 -53.3073 -12982.1 GPRESSURE: 1369300 535.474 -175.92 29.799 -69.2098 522.749 17.3695 -48.3115 -83.3176 -1271.3 PRESSAVG: 1369300 621.855 -36.6649 -50.4347 -36.6649 408.099 -49.6902 -62.9739 -76.7094 -1055.98 GPRESSAVG: 1369300 622.423 -43.0436 -52.391 -31.0628 415.497 -51.2847 -45.0956 -75.0784 -1055.15 ENERGY: 1369300 6418.9501 12037.3814 5082.0682 252.2723 -113221.6885 1226.7256 3.1763 0.0000 34775.4015 -53425.7131 304.6804 -88201.1146 -53242.2733 307.3217 -12064.2762 -71.0240 456030.7851 -8.6760 -5.7426 SMD 1369400 -20.4892 -8.09 -7.07118 0 0 -86.489 PRESSURE: 1369400 -11546.5 -102.83 -24.8439 -102.83 -11530.1 240.078 -36.3512 211.705 -13423.5 GPRESSURE: 1369400 672.353 -229.256 -146.357 -246.835 545.286 160.948 92.2314 248.36 -1611.65 PRESSAVG: 1369400 603.915 -13.8671 -6.03579 -13.8671 521.96 51.0933 -14.9882 21.8843 -1142.97 GPRESSAVG: 1369400 602.26 -16.3229 -10.3048 -21.3594 509.959 53.0503 -23.7389 25.526 -1142.69 ENERGY: 1369400 6381.6390 12250.6873 5064.3364 259.0998 -113761.3353 1241.0194 2.1744 0.0000 35151.9210 -53410.4580 307.9793 -88562.3789 -53225.8456 307.7488 -12166.7352 -131.3376 455741.9741 -5.6980 -10.1577 SMD 1369500 -20.5199 -8.23198 -7.58599 0 0 -50.7896 PRESSURE: 1369500 -11866 -292.386 161.833 -292.386 -11580 182.201 148.549 166.359 -13285.6 GPRESSURE: 1369500 636.487 -251.62 67.9386 -151.603 695.516 256.934 74.5672 28.0977 -1216.17 PRESSAVG: 1369500 728.044 -87.2275 14.2443 -87.2275 583.036 25.578 -0.697443 6.28765 -1186.07 GPRESSAVG: 1369500 723.367 -87.3497 16.0949 -81.4661 590.848 21.358 -2.52461 5.74875 -1187.6 ENERGY: 1369500 6435.6918 12102.3342 5046.7033 258.2168 -113593.0770 1342.4040 1.6193 0.0000 35071.0967 -53335.0107 307.2711 -88406.1075 -53149.3736 307.3245 -12243.8543 38.6103 455961.3635 41.6704 42.2052 SMD 1369600 -20.5588 -8.40561 -7.75574 0 0 -39.0655 PRESSURE: 1369600 -11863.1 -59.3073 535.027 -59.3073 -11777.7 -143.391 520.503 -160.421 -13335.9 GPRESSURE: 1369600 388.21 107.506 337.883 21.6264 444.946 43.2674 363.742 -207.3 -1328.36 PRESSAVG: 1369600 710.981 55.9747 105.894 55.9747 603.269 73.4192 93.5603 56.1269 -1238.63 GPRESSAVG: 1369600 709.139 58.3184 109.905 51.0756 606.249 75.2854 89.6576 51.6648 -1239.33 ENERGY: 1369600 6401.3771 12123.4461 4976.4189 233.0876 -113647.9303 1314.9769 1.7358 0.0000 35283.6995 -53313.1884 309.1338 -88596.8879 -53133.8900 308.6613 -12325.5709 -165.0680 455240.9367 25.2062 25.3539 SMD 1369700 -20.6333 -8.78207 -7.80814 0 0 -35.4942 PRESSURE: 1369700 -11517.6 -114.156 245.225 -114.156 -11082.1 -452.559 231.627 -473.304 -13286.4 GPRESSURE: 1369700 765.852 -174.645 140.254 -135.537 1027.46 -169.089 157.757 -188.234 -967.418 PRESSAVG: 1369700 654.308 52.1328 180.496 52.1328 603.361 28.7609 163.23 11.7829 -1285.09 GPRESSAVG: 1369700 663.143 55.1562 172.017 49.562 593.151 30.1416 169.654 12.2355 -1284.98 ENERGY: 1369700 6312.5207 12260.2054 5071.6785 245.3221 -113717.5838 1296.7394 1.7585 0.0000 35253.1529 -53276.2064 308.8662 -88529.3593 -53095.2078 308.2504 -11962.0197 275.2991 455204.6282 -9.1398 -9.5620 SMD 1369800 -20.8683 -8.45164 -7.73495 0 0 -40.649 PRESSURE: 1369800 -12073.3 -327.967 246.517 -327.967 -11792.7 156.93 247.434 125.039 -13359.3 GPRESSURE: 1369800 443.765 -239.091 -29.4821 -281.601 407.062 141.361 222.789 135.944 -1317.12 PRESSAVG: 1369800 815.583 2.19391 151.091 2.19391 607.221 80.7848 148.405 54.9799 -1407.62 GPRESSAVG: 1369800 813.223 0.741069 147.499 2.73826 612.055 83.1652 150.468 64.8835 -1412.93 ENERGY: 1369800 6360.0157 12209.8465 5065.0049 248.7223 -113794.1984 1461.2970 2.4185 0.0000 35174.9103 -53271.9831 308.1807 -88446.8935 -53077.6219 309.0037 -12408.4182 -155.4314 455520.7902 5.0594 4.1167 SMD 1369900 -21.2715 -8.10649 -7.87365 0 0 -31.0816 PRESSURE: 1369900 -11601 36.335 598.399 36.335 -11509.2 346.44 594.38 321.939 -13319.9 GPRESSURE: 1369900 479.379 -168.403 135.064 -118.189 676.805 72.2968 307.535 -84.3761 -1230.49 PRESSAVG: 1369900 618.004 -25.2192 244.257 -25.2192 637.711 24.7695 240.507 -2.13452 -1223.42 GPRESSAVG: 1369900 616.421 -23.3895 248.001 -25.7067 639.306 15.5047 241.928 -8.9143 -1223.27 ENERGY: 1369900 6384.7134 12106.7128 5036.3315 238.4889 -113458.2948 1231.2396 1.7126 0.0000 35107.1398 -53351.9562 307.5869 -88459.0960 -53170.9151 307.9825 -12143.3807 -24.7702 456379.1266 10.7654 10.8201 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1370000 -21.3603 -8.22625 -7.79972 0 0 -36.2876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1370000 -11754.1 -303.889 421.76 -303.889 -11711.8 -143.914 436.364 -162.245 -13264.1 GPRESSURE: 1370000 696.918 -104.832 19.7147 -188.353 693.808 40.1615 -56.7362 -34.3378 -1199.62 PRESSAVG: 1370000 660.04 -59.0784 118.97 -59.0784 604.876 126.219 124.424 106.636 -1258.99 GPRESSAVG: 1370000 657.459 -66.1362 112.12 -62.7116 599.201 139.708 130.222 101.405 -1247.23 TIMING: 1370000 CPU: 31869.2, 0.0232118/step Wall: 31869.2, 0.0232119/step, 29.853 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370000 6391.7551 12096.7191 4968.3475 252.0454 -113437.9892 1324.9199 1.5796 0.0000 35028.7877 -53373.8349 306.9005 -88402.6226 -53181.8035 308.5900 -12243.3065 63.7037 456272.8482 1.9753 3.1427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1370000 WRITING COORDINATES TO DCD FILE AT STEP 1370000 WRITING COORDINATES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART VELOCITIES SMD 1370100 -21.225 -8.42778 -7.97779 0 0 -23.9849 PRESSURE: 1370100 -11522.2 -252.548 426.823 -252.548 -11612.5 -287.344 447.102 -304.229 -13737.2 GPRESSURE: 1370100 944.924 -51.8938 199.585 -233.729 696.038 -445.884 61.001 -59.3222 -1525.99 PRESSAVG: 1370100 686.997 -88.7599 134.959 -88.7599 588.455 48.5619 152.854 29.7333 -1264.81 GPRESSAVG: 1370100 692.139 -84.2152 136.746 -82.8701 592.256 43.0267 148.715 32.0591 -1270.36 ENERGY: 1370100 6409.3695 12123.2479 5135.1782 262.1072 -113541.2272 1148.8485 1.6695 0.0000 35092.1530 -53368.6534 307.4556 -88460.8064 -53184.4395 307.4924 -12290.6521 38.3247 456116.8909 3.5480 4.6791 SMD 1370200 -20.7656 -8.41598 -7.62067 0 0 -48.8669 PRESSURE: 1370200 -11886.3 -256.851 265.891 -256.851 -11509.6 353.586 279.382 337.797 -13438.2 GPRESSURE: 1370200 549.027 -308.17 208.748 -76.8505 795.293 250.778 -20.5103 287.527 -1209.58 PRESSAVG: 1370200 755.788 -60.1005 65.3241 -60.1005 602.981 151.092 80.7943 137.344 -1322.87 GPRESSAVG: 1370200 753.848 -60.3401 69.275 -59.7883 600.159 154.001 77.3464 144.117 -1332.1 ENERGY: 1370200 6459.0764 12151.6281 5037.5364 251.4392 -113857.9506 1459.7942 1.1803 0.0000 35083.8467 -53413.4493 307.3828 -88497.2961 -53235.7580 307.9096 -12278.0520 44.9139 455611.2517 11.9680 7.3011 SMD 1370300 -20.8569 -8.37005 -7.44974 0 0 -60.8122 PRESSURE: 1370300 -11607.6 -71.1389 7.40184 -71.1389 -11776 328.803 8.6832 322.103 -13272.2 GPRESSURE: 1370300 685.06 -40.3399 38.0123 -108.267 385.998 251.159 168.247 266.784 -1036.52 PRESSAVG: 1370300 718.877 5.10306 44.3555 5.10306 554.677 122.279 53.0828 111.263 -1370.05 GPRESSAVG: 1370300 716.075 8.3677 46.8889 2.34463 557.269 124.077 54.5554 108.099 -1363.45 ENERGY: 1370300 6479.1149 12152.8242 5023.6345 255.8058 -113407.6999 1010.4324 0.1795 0.0000 35058.6718 -53427.0370 307.1623 -88485.7087 -53242.8808 307.2284 -12218.6019 11.5120 456976.1185 -32.1644 -30.0360 SMD 1370400 -20.9119 -8.49066 -7.18254 0 0 -79.4464 PRESSURE: 1370400 -11529.6 47.8863 172.432 47.8863 -11590.1 580.519 172.384 575.671 -12942.1 GPRESSURE: 1370400 687.643 109.765 118.909 74.359 502.807 325.727 104.573 347.185 -696.411 PRESSAVG: 1370400 790.321 6.29137 74.7144 6.29137 507.867 223.063 74.6776 218.272 -1260.48 GPRESSAVG: 1370400 789.899 7.46093 74.776 5.82041 500.008 211.632 69.3281 218.486 -1260.29 ENERGY: 1370400 6297.2470 12196.9588 5050.1391 260.1950 -113523.1916 1101.6561 0.1878 0.0000 35132.9470 -53483.8608 307.8130 -88616.8077 -53293.7194 306.6514 -12020.6024 164.6795 456284.5865 12.5693 9.8728 SMD 1370500 -20.8122 -8.71513 -7.27138 0 0 -73.3433 PRESSURE: 1370500 -11685.3 98.207 -116.442 98.207 -11240.5 727.97 -129.253 719.968 -13737.7 GPRESSURE: 1370500 377.336 32.6725 61.4644 45.2012 779.58 635.515 15.8625 442.956 -1471.84 PRESSAVG: 1370500 652.296 32.4003 -46.0458 32.4003 669.352 235.36 -53.0399 228.706 -1349.69 GPRESSAVG: 1370500 648.598 32.4562 -54.5981 36.3857 661.61 241.585 -49.4413 223.05 -1343.71 ENERGY: 1370500 6369.2049 12223.4179 5055.8021 252.9253 -113604.3044 1287.6978 0.5708 0.0000 34970.6169 -53444.0687 306.3908 -88414.6856 -53258.1968 307.6131 -12221.2008 -104.9759 455979.1392 -9.3457 -11.1682 SMD 1370600 -20.5795 -8.60809 -7.86532 0 0 -32.1465 PRESSURE: 1370600 -11705.3 -206.583 23.4319 -206.583 -11386.8 277.512 15.1407 269.938 -14230.9 GPRESSURE: 1370600 402.218 106.054 91.9379 53.5229 767.908 42.4718 74.3595 78.6099 -1759.13 PRESSAVG: 1370600 660.361 -51.0985 -44.8444 -51.0985 629.779 203.959 -55.7642 198.735 -1230.29 GPRESSAVG: 1370600 660.816 -53.6015 -36.8183 -45.8292 643.511 199.261 -56.0626 208.498 -1235.09 ENERGY: 1370600 6419.1504 12193.7089 5091.4597 252.7653 -113657.9651 1223.4986 0.8546 0.0000 35021.7439 -53454.7836 306.8387 -88476.5276 -53269.0568 307.2161 -12440.9722 -196.3331 455432.1771 19.9515 23.0802 SMD 1370700 -20.8723 -8.43378 -7.60486 0 0 -50.3124 PRESSURE: 1370700 -11174.6 -430.446 355.762 -430.446 -11406.1 87.8889 345.955 76.6924 -13700.1 GPRESSURE: 1370700 648.636 12.9145 106.542 24.1834 520.704 67.6702 154.503 14.3765 -1515.29 PRESSAVG: 1370700 532.734 -138.371 119.348 -138.371 735.178 107.953 111.861 100.554 -1259.59 GPRESSAVG: 1370700 538.573 -139.226 113.019 -141.041 737.33 115.736 105.206 91.754 -1262.51 ENERGY: 1370700 6461.9988 12032.3376 5029.9155 241.3440 -113292.4592 1049.0841 0.9818 0.0000 35014.3366 -53462.4608 306.7738 -88476.7974 -53283.5266 307.2715 -12093.6202 -115.3159 456150.0693 2.7750 4.4635 SMD 1370800 -21.1058 -8.53794 -7.62297 0 0 -49.1237 PRESSURE: 1370800 -11442.9 43.5422 215.337 43.5422 -11495.2 115.118 223.888 111.297 -13581.3 GPRESSURE: 1370800 646.306 75.7649 108.675 -178.242 753.433 69.8159 -43.5597 204.497 -1549.29 PRESSAVG: 1370800 687.198 -94.4479 79.3202 -94.4479 711.883 22.858 77.0013 13.1415 -1380.49 GPRESSAVG: 1370800 686.698 -91.2956 94.6842 -94.6397 704.883 17.8622 83.8898 20.6077 -1375.03 ENERGY: 1370800 6362.0714 12136.7971 5034.2538 257.1158 -113642.2630 1126.7077 0.5156 0.0000 35295.9380 -53428.8635 309.2411 -88724.8015 -53240.8474 307.8382 -12173.1240 -49.8497 456266.6318 6.1983 5.5162 SMD 1370900 -20.9934 -8.56363 -7.67706 0 0 -45.4349 PRESSURE: 1370900 -11463.7 30.5516 282.842 30.5516 -11329.3 -180.618 291.839 -182.258 -13459.3 GPRESSURE: 1370900 542.125 63.6923 158.786 108.531 766.216 -201.461 11.7555 -196.937 -1295.76 PRESSAVG: 1370900 648.627 -29.4985 33.818 -29.4985 710.167 63.3931 42.3975 60.2739 -1352.52 GPRESSAVG: 1370900 657.798 -27.2678 30.3132 -41.628 720.749 69.7515 40.1439 58.7746 -1356.69 ENERGY: 1370900 6378.8033 12323.1277 5069.5239 243.5980 -113726.6858 1246.7863 0.3310 0.0000 35101.0063 -53363.5092 307.5332 -88464.5155 -53183.1218 308.2855 -12084.0780 4.1920 454878.2773 2.0909 7.2855 SMD 1371000 -20.9934 -8.661 -7.5313 0 0 -55.632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1371000 -11250.6 -101.188 -70.6418 -101.188 -10600.8 -247.3 -81.5568 -254.734 -13600.5 GPRESSURE: 1371000 946.741 158.812 -67.3593 88.3133 1199.78 -150.544 165.231 -43.3218 -1372.49 PRESSAVG: 1371000 686.378 46.9223 79.654 46.9223 707.241 -22.9902 81.257 -24.5212 -1445.1 GPRESSAVG: 1371000 681.359 50.6205 73.5176 51.8626 704.964 -25.8146 79.7122 -23.461 -1445.96 TIMING: 1371000 CPU: 31892.5, 0.0232612/step Wall: 31892.5, 0.0232612/step, 29.91 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1371000 6302.3295 12267.1602 5116.9931 246.6415 -113796.1334 1259.7478 0.8692 0.0000 35147.9382 -53454.4540 307.9444 -88602.3922 -53265.1962 308.7558 -11817.3012 258.0123 454552.3777 -17.1608 -19.8775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1371000 WRITING COORDINATES TO DCD FILE AT STEP 1371000 WRITING COORDINATES TO RESTART FILE AT STEP 1371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1371000 FINISHED WRITING RESTART VELOCITIES SMD 1371100 -20.4794 -8.38465 -7.2259 0 0 -76.9199 PRESSURE: 1371100 -11592.8 -252.235 -500.318 -252.235 -11171.3 70.3304 -509.574 61.6309 -13899.7 GPRESSURE: 1371100 1085.66 90.3407 -400.9 93.5268 801.768 131.354 -117.807 243.494 -1607.83 PRESSAVG: 1371100 742.699 -2.17036 -14.2511 -2.17036 752.223 66.0931 -23.9039 58.0741 -1448.51 GPRESSAVG: 1371100 748.421 -6.77094 -18.9797 13.0347 747.419 66.6218 -17.5184 51.2849 -1449.51 ENERGY: 1371100 6382.7193 12221.7431 5091.5295 267.8227 -113592.8987 1159.4753 1.1586 0.0000 35039.3867 -53429.0633 306.9933 -88468.4501 -53243.6951 307.5241 -12221.2656 93.1994 454677.5561 15.4700 15.4448 SMD 1371200 -20.6656 -8.38603 -7.38292 0 0 -66.0803 PRESSURE: 1371200 -11861.4 -379.316 -18.3097 -379.316 -11481.9 -12.5782 -24.1532 -16.1766 -14137.4 GPRESSURE: 1371200 632.608 -255.322 -24.8416 -343.467 1043.37 103.045 7.39291 -21.1056 -1566.73 PRESSAVG: 1371200 740.688 -49.6265 32.3451 -49.6265 697.436 34.7156 24.138 28.7817 -1357.99 GPRESSAVG: 1371200 737.497 -59.7467 32.3487 -55.958 697.025 32.1128 23.7428 34.782 -1345.89 ENERGY: 1371200 6375.0691 12242.7732 5093.2711 269.6124 -113692.1678 1294.9029 2.1387 0.0000 35019.3155 -53395.0847 306.8175 -88414.4002 -53207.4262 308.3255 -12493.6134 36.4173 455057.7269 26.7125 29.5443 SMD 1371300 -20.6593 -8.39831 -7.33856 0 0 -69.2316 PRESSURE: 1371300 -11601.7 -191.544 -164.834 -191.544 -11328.5 -105.443 -167.003 -108.333 -13771.1 GPRESSURE: 1371300 800.301 -60.4096 -61.0456 -115.072 825.715 -89.2159 -291.127 -74.1609 -1178.25 PRESSAVG: 1371300 700.43 -5.43866 26.9669 -5.43866 675.513 76.2682 22.8386 72.9718 -1444.68 GPRESSAVG: 1371300 693.321 5.45723 25.0043 -20.0222 668.865 75.4677 20.6762 67.7144 -1446.72 ENERGY: 1371300 6361.1831 12174.2190 5015.3547 258.4335 -113662.5771 1361.7243 0.3169 0.0000 35096.4248 -53394.9208 307.4930 -88491.3457 -53216.3442 308.4503 -12233.7556 149.2537 455505.8424 -22.9127 -28.1775 SMD 1371400 -20.3958 -8.40891 -7.34352 0 0 -68.9568 PRESSURE: 1371400 -11839.8 -101.798 -117.976 -101.798 -11611.8 99.3992 -115.935 92.8181 -13876.3 GPRESSURE: 1371400 366.966 -22.5631 -59.7118 -103.54 274.396 30.278 218.817 34.7304 -1590.24 PRESSAVG: 1371400 633.437 29.4614 -16.4748 29.4614 596.022 71.7479 -17.6106 64.4958 -1216.22 GPRESSAVG: 1371400 637.271 30.8786 -9.54517 46.4581 590.715 79.2501 -17.0361 64.7301 -1224.63 ENERGY: 1371400 6394.1521 12211.6718 5046.9874 265.2768 -113494.2508 1151.8784 0.1927 0.0000 35050.2120 -53373.8795 307.0882 -88424.0915 -53192.6098 308.1710 -12442.6176 -316.2931 455841.1506 4.4142 1.1194 SMD 1371500 -20.542 -8.72436 -7.05767 0 0 -88.8864 PRESSURE: 1371500 -11378.5 -10.6102 -243.528 -10.6102 -11589.8 282.272 -226.824 272.605 -13682.2 GPRESSURE: 1371500 740.285 -114.867 -51.1233 -177.796 518.606 157.426 -182.534 72.2119 -1483.02 PRESSAVG: 1371500 762.723 -21.0599 -133.234 -21.0599 569.735 70.9424 -122.691 63.927 -1312.53 GPRESSAVG: 1371500 754.406 -28.5602 -136.214 -22.9678 579.898 63.9173 -122.327 56.6587 -1310.89 ENERGY: 1371500 6382.6337 12164.1614 5081.4640 250.8327 -113679.7492 1343.9643 0.9134 0.0000 35154.4630 -53301.3167 308.0015 -88455.7797 -53121.7697 308.1513 -12216.8493 -74.7103 455160.2244 6.6425 7.8060 SMD 1371600 -20.6117 -8.41857 -7.22198 0 0 -77.5399 PRESSURE: 1371600 -11248.8 137.702 -437.382 137.702 -11456.7 118.297 -434.429 107.416 -13062.7 GPRESSURE: 1371600 688.989 162.284 -239.899 117.202 887.178 173.436 -222.091 157.891 -1114.84 PRESSAVG: 1371600 679.721 -61.6712 -117.425 -61.6712 586.515 116.784 -106.593 106.579 -1250.53 GPRESSAVG: 1371600 682.835 -69.2216 -114.649 -64.591 592.227 125.219 -113.014 116.536 -1254.77 ENERGY: 1371600 6364.1088 12185.9435 5100.7828 259.8992 -113699.1381 1221.1306 1.8262 0.0000 35303.9430 -53261.5039 309.3112 -88565.4469 -53076.9274 309.0519 -11922.7292 153.7764 455535.1781 5.2370 6.7626 SMD 1371700 -20.6333 -7.96043 -7.23848 0 0 -76.4632 PRESSURE: 1371700 -11686.7 -145.717 -264.317 -145.717 -11423.8 308.132 -259.327 307.9 -13916.3 GPRESSURE: 1371700 347.647 -70.1874 -108.403 -208.006 750.923 133.919 -40.0253 229.942 -1841.82 PRESSAVG: 1371700 719.34 -114.925 -170.535 -114.925 693.638 112.438 -166.365 108.615 -1415.23 GPRESSAVG: 1371700 718.703 -99.6726 -177.033 -122.941 688.392 109.392 -161.226 110.552 -1406.47 ENERGY: 1371700 6438.2705 12250.4489 5066.6287 248.2247 -113435.4968 1120.9751 1.7279 0.0000 34936.1296 -53373.0913 306.0886 -88309.2209 -53190.5499 308.5659 -12342.2526 -247.7493 456237.6169 -0.7508 0.2075 SMD 1371800 -20.4453 -8.57778 -7.32813 0 0 -70.3036 PRESSURE: 1371800 -11599 -147.957 -107.719 -147.957 -12041.1 123.123 -101.708 126.255 -13084.9 GPRESSURE: 1371800 641.003 -287.574 169.862 -238.623 442.306 68.5427 -12.6283 -23.1599 -1144.19 PRESSAVG: 1371800 708.494 15.7245 -48.5733 15.7245 668.68 166.046 -41.1205 164.419 -1261.92 GPRESSAVG: 1371800 722.277 5.49038 -47.0708 8.96245 666.639 163.947 -35.1348 150.697 -1270.94 ENERGY: 1371800 6398.8638 12137.4003 4994.6618 249.8036 -113549.9406 1304.5527 2.3928 0.0000 35009.6964 -53452.5693 306.7332 -88462.2656 -53271.1261 307.7458 -12241.6608 -20.2935 456206.1044 38.4179 39.3255 SMD 1371900 -20.3702 -8.86274 -7.90238 0 0 -30.4746 PRESSURE: 1371900 -11244.6 44.2048 160.955 44.2048 -11530.2 350.562 172.969 341.497 -12959.9 GPRESSURE: 1371900 924.876 -236.974 244.189 -104.243 831.034 391.499 135.75 445.757 -761.16 PRESSAVG: 1371900 655.516 56.5633 121.817 56.5633 578.364 87.2928 127.836 87.2307 -1267.4 GPRESSAVG: 1371900 642.517 56.7604 122.91 73.7126 574.407 90.2002 118.336 100.82 -1259.12 ENERGY: 1371900 6422.2039 12209.4319 5044.7897 265.2476 -113629.4011 1262.1795 1.6689 0.0000 35040.3742 -53383.5053 307.0020 -88423.8795 -53210.3200 307.5718 -11911.5573 331.5831 456444.8923 -11.1727 -14.0652 SMD 1372000 -20.6803 -8.63472 -8.30163 0 0 -2.80482 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1372000 -11850.2 201.376 -3.50096 201.376 -11622.9 -46.5071 -1.97256 -62.0953 -14000.4 GPRESSURE: 1372000 389.455 166.585 155.756 39.6698 354.422 24.747 -10.1495 15.8653 -1700.27 PRESSAVG: 1372000 835.453 67.1998 -5.5925 67.1998 555.389 24.0325 1.33705 12.9026 -1367.14 GPRESSAVG: 1372000 836.865 67.7192 -2.96924 66.3355 561.459 16.6827 2.20179 10.2003 -1365.03 TIMING: 1372000 CPU: 31915.8, 0.023346/step Wall: 31915.8, 0.023346/step, 30.0125 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1372000 6432.2963 12227.8405 5016.2547 230.7196 -113745.1067 1322.3939 1.2688 0.0000 35106.5877 -53407.7451 307.5821 -88514.3328 -53224.2226 308.2467 -12491.1319 -318.7981 456389.7469 7.8990 11.0986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1372000 WRITING COORDINATES TO DCD FILE AT STEP 1372000 WRITING COORDINATES TO RESTART FILE AT STEP 1372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1372000 FINISHED WRITING RESTART VELOCITIES SMD 1372100 -21.4307 -8.31651 -8.0717 0 0 -18.8497 PRESSURE: 1372100 -11633 48.528 84.4662 48.528 -11456.9 100.252 100.914 76.9559 -13359.3 GPRESSURE: 1372100 843.968 112.124 179.796 19.3751 752.198 102.816 -3.8848 -97.9786 -1319.23 PRESSAVG: 1372100 713.55 -55.6452 18.4798 -55.6452 688.169 33.048 24.6965 15.3614 -1365.96 GPRESSAVG: 1372100 718.648 -60.4764 13.7624 -47.0859 684.269 31.0624 21.5212 19.6787 -1373.4 ENERGY: 1372100 6348.0036 12191.4931 5046.5398 228.6766 -113793.0669 1442.2439 1.6664 0.0000 35097.0831 -53437.3604 307.4988 -88534.4434 -53248.6643 307.8498 -12149.7328 92.3125 455640.3360 11.9210 9.8397 SMD 1372200 -20.7202 -8.15105 -7.71676 0 0 -43.5799 PRESSURE: 1372200 -11614.9 -95.5143 36.4306 -95.5143 -11289.7 -185.326 52.8866 -202.894 -13616.4 GPRESSURE: 1372200 969.094 -190.093 49.5987 -35.4373 788.545 12.054 29.2844 66.2185 -1235.94 PRESSAVG: 1372200 675.995 35.7737 -53.1326 35.7737 643.477 1.60506 -34.2176 -16.9857 -1366.05 GPRESSAVG: 1372200 676.54 41.0744 -58.9679 22.311 649.666 13.6974 -29.0514 -28.3248 -1359.21 ENERGY: 1372200 6451.5810 12119.3073 5034.9997 244.0138 -113584.1316 1348.5625 1.8236 0.0000 34989.5928 -53394.2509 306.5571 -88383.8437 -53216.2219 307.5290 -12173.6534 173.8995 455471.9094 -15.5247 -11.0009 LDB: ============= START OF LOAD BALANCING ============== 31964.9 LDB: ============== END OF LOAD BALANCING =============== 31964.9 SMD 1372300 -20.1912 -8.3719 -7.37318 0 0 -67.5211 PRESSURE: 1372300 -12512.5 -145.179 58.9431 -145.179 -11865.9 132.785 71.972 118.278 -13818.8 GPRESSURE: 1372300 117.492 -295.543 -0.923663 -116.719 112.648 -18.7992 251.6 69.5334 -1754.47 PRESSAVG: 1372300 665.835 44.5771 32.4409 44.5771 721.222 53.6278 45.1383 35.952 -1382.62 GPRESSAVG: 1372300 662.87 53.3494 41.8507 43.0124 723.634 52.4639 49.9876 37.8081 -1379.45 ENERGY: 1372300 6477.7239 12241.9266 5049.8611 255.4087 -113322.7676 937.1597 1.4762 0.0000 34932.9110 -53426.3004 306.0604 -88359.2114 -53246.8804 307.5542 -12732.3937 -508.1088 456017.5194 1.4803 2.3510 LDB: ============= START OF LOAD BALANCING ============== 31967.2 LDB: TIME 31967.2 LOAD: AVG 1.5336 MAX 1.59537 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25085 LDB: TIME 31967.2 LOAD: AVG 1.5336 MAX 1.59537 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25085 LDB: ============== END OF LOAD BALANCING =============== 31967.2 SMD 1372400 -20.3764 -8.63239 -7.3511 0 0 -69.125 PRESSURE: 1372400 -11652.2 665.325 -89.738 665.325 -12191.8 258.827 -74.5822 244.413 -13574.6 GPRESSURE: 1372400 719.687 346.884 46.2027 210.027 442.844 209.595 -79.9341 346.373 -1284 PRESSAVG: 1372400 784.9 71.697 36.8124 71.697 744.475 134.357 50.1107 124.079 -1403.86 GPRESSAVG: 1372400 783.942 56.429 35.3775 74.8622 735.475 139.868 51.8257 128.799 -1410.14 ENERGY: 1372400 6371.0007 12088.7885 5059.8169 243.1955 -113657.6788 1229.2364 0.9782 0.0000 35224.1320 -53440.5307 308.6119 -88664.6627 -53253.6954 308.2754 -12472.8536 -40.4904 455814.0483 41.8391 36.4253 SMD 1372500 -20.8571 -8.58812 -7.52976 0 0 -56.7809 PRESSURE: 1372500 -11303.4 119.506 143.333 119.506 -11450 299.16 160.338 294.799 -13780 GPRESSURE: 1372500 1026.38 -49.9714 -28.054 216.184 696.675 272.178 199.759 362.685 -1372.7 PRESSAVG: 1372500 693.907 113.507 166.63 113.507 631.002 133.082 184.298 121.767 -1354.11 GPRESSAVG: 1372500 681.157 112.852 170.724 112.269 636.445 119.203 175.377 127.194 -1356.31 ENERGY: 1372500 6403.0049 12250.4996 5039.7415 252.1303 -113913.6097 1389.2659 0.8010 0.0000 35118.4163 -53459.7503 307.6857 -88578.1665 -53271.9620 307.6836 -12177.7925 116.7849 455879.7934 -9.7335 -12.9032 SMD 1372600 -21.042 -8.30604 -7.85864 0 0 -34.0004 PRESSURE: 1372600 -11611.8 183.948 -1.44961 183.948 -11722.8 57.524 11.1026 51.4604 -13686.7 GPRESSURE: 1372600 521.81 215.965 -219.624 170.454 256.028 210.136 53.0641 290.306 -1473.99 PRESSAVG: 1372600 677.641 95.0322 25.2852 95.0322 576.175 177.722 44.2475 171.973 -1283.84 GPRESSAVG: 1372600 670.904 100.056 25.1859 92.1807 582.86 194.812 47.1479 164.872 -1284.6 ENERGY: 1372600 6409.5091 12135.8553 5083.6321 258.1274 -113534.6272 1191.9830 0.6109 0.0000 34995.1246 -53459.7847 306.6055 -88454.9092 -53279.7381 307.6689 -12340.4530 -232.0498 457301.9468 -10.0084 -10.2798 SMD 1372700 -20.9222 -7.98077 -7.70969 0 0 -44.4188 PRESSURE: 1372700 -11460.3 196.852 257.397 196.852 -11358.4 -38.1913 271.756 -41.0476 -13574.3 GPRESSURE: 1372700 532.788 -58.6186 191.823 248.086 729.855 -63.726 85.626 47.7962 -1293.27 PRESSAVG: 1372700 782.11 98.73 75.8001 98.73 651.554 61.5831 88.9702 55.4464 -1368.93 GPRESSAVG: 1372700 792.968 107.845 70.2872 99.5131 641.783 48.344 95.3488 58.7227 -1365.43 ENERGY: 1372700 6460.8414 12204.2992 5060.9385 272.3875 -113578.7227 1245.0680 1.1186 0.0000 35054.4991 -53279.5704 307.1257 -88334.0696 -53100.7078 307.6421 -12130.9864 -10.2090 456936.2285 21.5774 23.1072 SMD 1372800 -21.3785 -8.41937 -7.48256 0 0 -60.2689 PRESSURE: 1372800 -11246.3 -146.622 279.919 -146.622 -11710 219.258 285.259 211.57 -13491.8 GPRESSURE: 1372800 627.979 -83.1398 249.794 -194.74 556.953 234.601 54.5463 212.093 -1318.7 PRESSAVG: 1372800 793.372 19.3543 102.238 19.3543 571.537 190.321 111.022 184.751 -1334.07 GPRESSAVG: 1372800 804.092 13.0927 109.015 22.4988 576.248 192.976 112.304 179.988 -1336.01 ENERGY: 1372800 6417.3330 12296.3291 5083.6830 234.6999 -113714.1874 1429.4184 1.1318 0.0000 34965.7607 -53285.8316 306.3482 -88251.5923 -53100.5510 307.6269 -12149.3877 -44.5890 456982.8635 10.2793 14.7780 SMD 1372900 -21.5376 -8.64171 -7.21012 0 0 -79.2675 PRESSURE: 1372900 -10957 287.276 -124.114 287.276 -11142.3 93.5522 -117.527 97.3332 -13106.2 GPRESSURE: 1372900 1068.02 130.252 -160.338 217.722 1249.19 67.5891 -46.9288 200.902 -682.443 PRESSAVG: 1372900 808.718 105.567 40.7789 105.567 435.466 177.971 45.4452 177.142 -1323.61 GPRESSAVG: 1372900 812.1 98.9714 33.8534 93.8735 440.726 169.186 46.6053 190.984 -1319.14 ENERGY: 1372900 6360.4159 12234.6968 5044.1220 242.0249 -114025.3686 1607.8873 1.3113 0.0000 35323.7253 -53211.1851 309.4845 -88534.9104 -53022.8501 309.2177 -11735.1548 544.9252 455684.8531 -26.4771 -22.1045 SMD 1373000 -21.7203 -8.0815 -7.29091 0 0 -73.7235 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1373000 -12443.3 87.5776 -44.7274 87.5776 -11771.7 235.478 -39.6396 235.352 -14086.6 GPRESSURE: 1373000 441.514 -99.3427 111.758 -164.151 692.734 250.587 -38.3913 6.93325 -1663.87 PRESSAVG: 1373000 654.381 0.848151 131.533 0.848151 544.743 84.8807 137.787 85.5063 -1139.33 GPRESSAVG: 1373000 651.609 6.36923 127.522 7.35312 538.831 93.7471 131.422 71.8813 -1142.21 TIMING: 1373000 CPU: 31939, 0.0231946/step Wall: 31939, 0.0231946/step, 29.8115 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1373000 6397.8090 12301.0700 5068.4945 267.8952 -113678.4699 1253.3704 0.6292 0.0000 35143.3648 -53245.8368 307.9043 -88389.2016 -53053.6021 309.1935 -12767.1750 -176.5408 455174.5005 19.9323 16.0758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1373000 WRITING COORDINATES TO DCD FILE AT STEP 1373000 WRITING COORDINATES TO RESTART FILE AT STEP 1373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1373000 FINISHED WRITING RESTART VELOCITIES SMD 1373100 -21.3909 -8.22556 -7.22985 0 0 -78.0356 PRESSURE: 1373100 -12072.3 269.641 198.943 269.641 -12243.8 -73.7703 204.663 -63.1388 -13778.4 GPRESSURE: 1373100 520.738 171.284 273.95 108.184 -1.80758 9.28098 240.701 -183.153 -1522.46 PRESSAVG: 1373100 656.571 -23.9141 88.2478 -23.9141 525.099 132.553 97.5234 137.041 -1199.27 GPRESSAVG: 1373100 653.813 -28.2855 88.0249 -13.8315 521.278 135.09 104.573 138.638 -1206.6 ENERGY: 1373100 6402.5058 12427.7067 5045.4706 255.6815 -113528.2010 1048.3721 0.5746 0.0000 35134.8582 -53213.0314 307.8298 -88347.8896 -53036.4709 308.9807 -12698.1895 -334.5100 454548.2734 -5.8671 -10.5027 SMD 1373200 -20.9412 -8.20642 -7.32393 0 0 -71.568 PRESSURE: 1373200 -11638.8 -89.4309 317.591 -89.4309 -12248 159.076 340.934 159.724 -14114 GPRESSURE: 1373200 193.953 -262.576 414.476 -69.9714 -103.404 193.604 321.744 58.3454 -2179.09 PRESSAVG: 1373200 799.999 32.8747 163.261 32.8747 461.717 100.94 175.797 106.878 -1227.45 GPRESSAVG: 1373200 788.417 32.4066 161.617 26.1003 465.045 97.8421 167.321 108.6 -1222.57 ENERGY: 1373200 6496.4678 12110.8667 5046.5492 236.9852 -113227.8289 969.1053 1.1490 0.0000 35099.6660 -53267.0397 307.5214 -88366.7058 -53077.5503 308.5578 -12666.9241 -696.1810 456546.4859 11.4208 10.2983 SMD 1373300 -20.6795 -8.81524 -7.51102 0 0 -58.6392 PRESSURE: 1373300 -11239.2 -162.557 303.83 -162.557 -11343.9 -238.69 317.846 -241.486 -12554.5 GPRESSURE: 1373300 1079.18 -20.2834 379.141 21.8623 1107.4 -35.3032 227.531 76.4604 -574.569 PRESSAVG: 1373300 669.396 45.0473 123.847 45.0473 429.043 88.0581 144.354 89.9597 -1120.81 GPRESSAVG: 1373300 676.364 59.6064 131.419 38.1603 422.325 85.9017 144.181 96.1467 -1123.87 ENERGY: 1373300 6427.0414 12229.6721 5038.2248 257.8408 -113919.5944 1589.8610 0.8658 0.0000 35152.5431 -53223.5453 307.9847 -88376.0884 -53036.4694 308.6036 -11712.5673 537.3346 454925.2652 -7.4559 -8.3939 SMD 1373400 -20.5496 -8.85588 -7.60061 0 0 -52.4837 PRESSURE: 1373400 -10632.1 -369.976 177.786 -369.976 -11497.7 -286.797 192.566 -287.982 -12961.8 GPRESSURE: 1373400 1368.71 -321.408 149.247 -226.897 922.085 -44.5489 201.4 -122.162 -627.613 PRESSAVG: 1373400 764.464 -52.305 144.487 -52.305 438.994 107.695 159.739 104.698 -1346.96 GPRESSAVG: 1373400 755.945 -56.8093 153.186 -42.9031 438.807 107.162 166.099 101.415 -1336.36 ENERGY: 1373400 6350.5595 12189.1358 5003.7190 265.0303 -113524.6091 1301.7119 0.8642 0.0000 35159.7638 -53253.8248 308.0480 -88413.5886 -53068.8406 308.5635 -11697.1809 554.3934 455392.5154 -47.8330 -47.2025 SMD 1373500 -20.434 -8.60158 -7.76613 0 0 -41.0529 PRESSURE: 1373500 -11694.4 -295.147 -51.1494 -295.147 -11572.6 -196.238 -36.4548 -194.215 -13305.3 GPRESSURE: 1373500 469.05 -164.269 -232.375 -179.419 319.77 78.1995 28.2766 -109.099 -1094.84 PRESSAVG: 1373500 869.182 23.4368 119.079 23.4368 419.914 34.132 133.175 36.9175 -1197.63 GPRESSAVG: 1373500 877.788 19.374 115.356 21.8024 425.592 35.3862 126.834 26.035 -1205.66 ENERGY: 1373500 6437.0463 12231.3850 5010.3060 275.1357 -113641.3691 1354.2567 1.0582 0.0000 35080.5318 -53251.6494 307.3538 -88332.1811 -53069.5779 308.0333 -12190.7540 -102.0071 456438.6037 30.4873 32.5746 SMD 1373600 -20.7706 -8.12573 -7.35091 0 0 -69.9718 PRESSURE: 1373600 -11629.1 -204.906 84.8606 -204.906 -11761.9 -57.3186 103.467 -55.2858 -13645.5 GPRESSURE: 1373600 740.682 -190.221 117.024 -76.073 338.126 111.471 32.2325 141.645 -1326.24 PRESSAVG: 1373600 739.192 -52.7146 18.9562 -52.7146 488.269 12.713 34.98 14.3459 -1229.6 GPRESSAVG: 1373600 745.119 -57.9228 11.7563 -53.1063 487.712 3.18661 38.3763 24.8512 -1230.71 ENERGY: 1373600 6504.8286 12207.1026 5075.0583 258.5763 -113579.0192 1239.0351 1.5333 0.0000 35093.3862 -53199.4989 307.4664 -88292.8850 -53010.5835 307.9331 -12345.5056 -82.4788 455864.5375 -0.7139 0.7077 SMD 1373700 -21.0202 -8.49592 -6.91953 0 0 -100.013 PRESSURE: 1373700 -11337.2 22.5721 56.5885 22.5721 -12033.9 -47.3238 71.9014 -51.5414 -13208.2 GPRESSURE: 1373700 812.33 95.1198 -65.4544 30.8211 478.123 200.222 -29.8776 115.71 -1054.62 PRESSAVG: 1373700 797.457 -25.337 3.55352 -25.337 417.943 20.0235 19.7858 20.6717 -1183.22 GPRESSAVG: 1373700 791.108 -14.3993 6.81222 -20.0215 422.922 21.1023 19.5124 28.3251 -1180.83 ENERGY: 1373700 6443.5207 12311.9973 5051.3927 259.1439 -113471.4478 1232.6651 1.1086 0.0000 35024.6798 -53146.9397 306.8645 -88171.6195 -52967.0892 307.8176 -12193.0666 78.6118 455016.0872 10.7283 11.0659 SMD 1373800 -21.1666 -8.99929 -6.51158 0 0 -128.426 PRESSURE: 1373800 -11247.8 -74.7805 -280.229 -74.7805 -11922.7 -46.13 -260.4 -52.1206 -13350.5 GPRESSURE: 1373800 732.349 107.286 -273.865 -95.0439 364.065 255.541 -210.748 -111.504 -1126.14 PRESSAVG: 1373800 822.778 -138.722 -72.0504 -138.722 404.863 53.3244 -58.2666 48.8645 -1229.93 GPRESSAVG: 1373800 815.113 -138.799 -67.6033 -135.806 400.462 59.3431 -56.0258 38.7532 -1229.13 ENERGY: 1373800 6356.3372 12276.2305 5075.6117 234.2781 -113602.8603 1320.5800 1.7668 0.0000 35219.4392 -53118.6170 308.5708 -88338.0561 -52932.7359 308.2720 -12173.6445 -9.9092 455444.0642 -0.7635 -4.5168 SMD 1373900 -21.3118 -8.50346 -6.88094 0 0 -102.833 PRESSURE: 1373900 -11903.2 -523.252 -203.102 -523.252 -11930.1 170.572 -172.123 171.905 -13556.2 GPRESSURE: 1373900 455.961 -237.689 -6.62591 -229.877 56.2724 399.311 -18.8474 81.0559 -1437.15 PRESSAVG: 1373900 746.355 -131.205 -61.0199 -131.205 528.981 36.1639 -33.5636 32.1006 -1270.61 GPRESSAVG: 1373900 752.351 -129.859 -68.2457 -137.422 527.359 33.62 -12.1205 33.766 -1267.48 ENERGY: 1373900 6418.4314 12236.6553 5098.3577 252.4279 -113477.0749 1219.6743 2.0534 0.0000 35170.3205 -53079.1543 308.1405 -88249.4748 -52891.7909 308.4611 -12463.1741 -308.3064 456543.8978 1.5752 4.0774 SMD 1374000 -21.1592 -8.53677 -7.08484 0 0 -88.7359 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1374000 -11494.5 -459.908 266.483 -459.908 -11834.5 109.764 289.034 97.658 -13822 GPRESSURE: 1374000 533.371 -133.94 210.576 -204.607 302.265 -17.4924 260.814 65.1993 -1523.68 PRESSAVG: 1374000 775.818 -57.1521 107.457 -57.1521 399.435 20.4789 130.743 13.3541 -1231.89 GPRESSAVG: 1374000 776.626 -59.2184 108.565 -65.2784 404.757 21.3027 116.068 11.7754 -1238.08 TIMING: 1374000 CPU: 31962.3, 0.0232555/step Wall: 31962.3, 0.0232555/step, 29.8834 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1374000 6355.2435 12228.1838 5020.2388 265.1902 -113283.2775 1117.6123 1.2550 0.0000 35131.5081 -53164.0458 307.8004 -88295.5539 -52980.6386 308.1882 -12383.6678 -229.3472 456883.0870 -18.8783 -18.8996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1374000 WRITING COORDINATES TO DCD FILE AT STEP 1374000 WRITING COORDINATES TO RESTART FILE AT STEP 1374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1374000 FINISHED WRITING RESTART VELOCITIES SMD 1374100 -20.9193 -8.57163 -7.75162 0 0 -42.4783 PRESSURE: 1374100 -11047.2 -202.177 -63.2809 -202.177 -11164.1 237.124 -47.228 232.397 -13500.1 GPRESSURE: 1374100 1176.2 15.1398 -134.657 -22.8051 1078.07 63.9669 -35.0735 170.283 -889.47 PRESSAVG: 1374100 688.933 -32.8712 31.5765 -32.8712 470.55 72.5255 53.7694 65.8045 -1253.26 GPRESSAVG: 1374100 691.183 -37.1724 37.7094 -32.4611 465.289 71.412 45.0805 66.9776 -1254.64 ENERGY: 1374100 6344.0964 12105.9504 5060.3449 264.2803 -113604.8221 1458.4972 1.5775 0.0000 35142.2693 -53227.8062 307.8947 -88370.0754 -53041.9974 308.1893 -11903.7826 454.9321 455091.4647 -31.2582 -32.7220 SMD 1374200 -20.881 -8.49045 -7.61443 0 0 -52.0796 PRESSURE: 1374200 -11721.2 -148.844 -166.016 -148.844 -12527.3 227.984 -149.105 221.183 -14156.9 GPRESSURE: 1374200 633.362 -199.457 -176.78 -26.0298 108.232 -166.861 -192.728 152.505 -1504.42 PRESSAVG: 1374200 797.165 -170.075 32.4636 -170.075 467.707 57.2026 50.6407 51.7425 -1248.09 GPRESSAVG: 1374200 794.336 -168.308 31.0934 -169.248 469.358 56.111 54.0457 58.2532 -1241.02 ENERGY: 1374200 6451.9246 12183.0589 5026.5439 262.2264 -113770.4509 1365.3456 1.1488 0.0000 35220.5796 -53259.6230 308.5808 -88480.2026 -53073.2850 308.4375 -12801.7846 -254.2743 455581.6041 5.5923 7.5596 SMD 1374300 -21.1462 -8.44208 -7.685 0 0 -47.246 PRESSURE: 1374300 -11513.2 -231.622 121.172 -231.622 -11960.6 222.523 135.17 217.912 -13517.8 GPRESSURE: 1374300 608.846 -203.028 131.033 -312.507 399.799 64.8451 11.5258 46.3801 -1380.58 PRESSAVG: 1374300 800.166 -90.8475 18.629 -90.8475 475.404 142.803 31.9363 136.264 -1215.08 GPRESSAVG: 1374300 799.876 -92.8738 13.1814 -94.6696 472.942 151.291 37.5731 127.742 -1221.64 ENERGY: 1374300 6380.1538 12198.8648 5063.5373 246.3265 -113368.1912 1070.9473 1.2609 0.0000 35011.9498 -53395.1507 306.7529 -88407.1005 -53222.5947 308.1774 -12330.5518 -123.9774 455502.3277 20.1638 17.0610 SMD 1374400 -21.3332 -8.41589 -7.67311 0 0 -48.141 PRESSURE: 1374400 -11469.3 227.322 -12.7332 227.322 -12128.8 237.317 -2.78695 232.527 -13731.7 GPRESSURE: 1374400 649.669 -66.8197 152.93 -13.8689 338.402 45.8693 -43.536 111.074 -1463.46 PRESSAVG: 1374400 662.527 -104.188 15.3336 -104.188 527.317 20.1264 29.6384 14.2531 -1227.55 GPRESSAVG: 1374400 663.995 -105.175 20.5497 -98.865 523.047 15.8445 20.3729 23.8705 -1217.76 ENERGY: 1374400 6387.8929 12149.6932 5017.0720 237.6379 -113549.4399 1140.3876 1.6948 0.0000 35236.5569 -53378.5046 308.7208 -88615.0615 -53193.5276 308.4764 -12443.2826 -158.4619 454495.9195 -12.5688 -10.2397 SMD 1374500 -21.375 -7.92641 -7.45875 0 0 -63.1044 PRESSURE: 1374500 -11636.9 82.2359 95.2048 82.2359 -11616.9 130.45 114.872 128.234 -13366.1 GPRESSURE: 1374500 516.234 -55.464 175.435 -73.834 845.673 226.88 20.1877 64.6955 -1423.41 PRESSAVG: 1374500 737.482 -11.5438 89.3962 -11.5438 534.772 124.678 102.412 120.348 -1296.56 GPRESSAVG: 1374500 732.182 -7.12926 89.0553 -10.5617 545.897 124.015 97.5613 110.981 -1301.75 ENERGY: 1374500 6383.1560 12239.5481 5056.8082 264.7523 -113472.7932 1168.6307 1.7549 0.0000 35044.9141 -53313.2289 307.0417 -88358.1430 -53127.3817 308.6084 -12206.6581 -20.5017 454051.5115 -8.1011 -7.8912 SMD 1374600 -21.45 -7.93485 -7.36531 0 0 -69.6659 PRESSURE: 1374600 -11626 -114.391 51.7254 -114.391 -11696.6 307.664 70.7918 309.128 -13416.8 GPRESSURE: 1374600 627.598 7.10414 -28.6161 -39.7774 686.671 239.712 -0.675171 322.094 -1094.87 PRESSAVG: 1374600 726.687 -34.2619 61.0465 -34.2619 556.957 120.888 82.1089 120.463 -1203.49 GPRESSAVG: 1374600 723.179 -44.8536 69.8145 -24.3372 554.069 109.817 84.8119 122.896 -1207.75 ENERGY: 1374600 6321.8742 12098.3969 5023.1318 259.4302 -113108.5261 1059.7591 1.1078 0.0000 35038.4111 -53306.4150 306.9848 -88344.8261 -53115.7368 306.9624 -12246.4696 73.1330 454573.9980 26.7165 23.1669 SMD 1374700 -21.0346 -8.21264 -7.35507 0 0 -70.4465 PRESSURE: 1374700 -11842.9 -176.531 -41.5445 -176.531 -11527.2 -122.579 -33.9494 -147.368 -14226.4 GPRESSURE: 1374700 228.229 -111.033 11.3018 33.1733 474.841 -24.8326 -194.328 -27.3199 -1423.93 PRESSAVG: 1374700 714.721 -68.3094 77.3386 -68.3094 664.095 155.235 90.3689 143.307 -1394.43 GPRESSAVG: 1374700 722.851 -55.5954 73.8409 -71.8414 658.841 166.416 92.179 141.419 -1393.04 ENERGY: 1374700 6399.5729 12335.3999 5028.6756 233.6793 -113492.9322 1045.0931 1.8888 0.0000 35118.6829 -53329.9397 307.6881 -88448.6226 -53147.4592 307.8907 -12532.1632 -240.2878 454607.0147 -5.2037 -3.7837 SMD 1374800 -20.9729 -8.35374 -7.25374 0 0 -77.5564 PRESSURE: 1374800 -11739.8 218.396 429.682 218.396 -11374.5 -82.7627 440.861 -100.902 -13960.6 GPRESSURE: 1374800 720.745 115.663 170.289 124.011 685.319 -85.0386 218.37 -76.9735 -1267.81 PRESSAVG: 1374800 605.469 -59.365 -9.38492 -59.365 708.964 -118.287 1.51418 -139.921 -1298.09 GPRESSAVG: 1374800 597.31 -59.6585 -28.6716 -62.1165 710.479 -131.753 -1.14041 -126.9 -1292.5 ENERGY: 1374800 6356.3900 11988.6622 5175.1428 237.6184 -113462.3892 1164.8244 1.5814 0.0000 35151.9036 -53386.2663 307.9791 -88538.1699 -53200.3470 307.1216 -12358.2888 46.0847 455378.4369 5.4485 5.0954 SMD 1374900 -21.0952 -8.53089 -7.42843 0 0 -65.4885 PRESSURE: 1374900 -11710 -358.002 -173.019 -358.002 -11289 -225.017 -153.025 -238.669 -13653.1 GPRESSURE: 1374900 255.462 -161.089 -140.442 -238.022 847.194 -78.2024 -263.365 -110.519 -1168.64 PRESSAVG: 1374900 582.242 -37.3147 78.1111 -37.3147 640.032 14.7173 95.8919 -1.85463 -1214.82 GPRESSAVG: 1374900 585.103 -36.6905 91.8753 -34.3867 639.249 19.0938 105.8 -8.10763 -1224.11 ENERGY: 1374900 6380.9742 12081.5675 5112.2613 215.6366 -113551.7572 1067.1173 1.6245 0.0000 35282.5872 -53409.9885 309.1241 -88692.5757 -53221.8006 307.6930 -12217.3465 -21.9944 454910.5211 2.4851 0.0804 SMD 1375000 -21.3265 -8.60412 -7.40709 0 0 -67.0413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1375000 -11922.6 -68.7708 -157.689 -68.7708 -11277.4 -197.605 -133.819 -219.928 -13788.7 GPRESSURE: 1375000 194.85 43.4932 -318.559 73.3477 590.364 -154.884 -273.175 22.7163 -1814.44 PRESSAVG: 1375000 631.398 38.7786 -44.9538 38.7786 638.5 -61.5334 -24.3974 -79.3423 -1255.34 GPRESSAVG: 1375000 634.441 40.5417 -46.5654 31.8053 642.438 -48.6087 -21.3345 -81.7671 -1255.96 TIMING: 1375000 CPU: 31985.6, 0.0232992/step Wall: 31985.6, 0.0232992/step, 29.9331 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1375000 6417.2842 12077.5714 5053.1266 245.9978 -113519.0456 1185.6615 3.3528 0.0000 35111.4238 -53424.6274 307.6245 -88536.0512 -53238.7784 307.9816 -12329.5972 -343.0748 455829.1686 4.8530 6.9724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1375000 WRITING COORDINATES TO DCD FILE AT STEP 1375000 WRITING COORDINATES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART VELOCITIES SMD 1375100 -21.3976 -8.33392 -7.33106 0 0 -72.3931 PRESSURE: 1375100 -11633.4 -198.563 -18.7266 -198.563 -11483.3 -185.922 0.522005 -214.094 -12996.7 GPRESSURE: 1375100 645.027 -123.328 175.146 -116.667 545.591 -30.3826 174.262 -72.0421 -969.468 PRESSAVG: 1375100 654.63 41.1938 -8.80878 41.1938 596.924 -58.55 14.1358 -83.1609 -1352.37 GPRESSAVG: 1375100 661.845 30.7859 -5.61434 45.4062 599.801 -59.9321 3.63661 -75.4002 -1350.43 ENERGY: 1375100 6352.5186 12198.4873 5055.3124 243.5046 -113510.9003 1187.2313 3.2247 0.0000 35029.8444 -53440.7770 306.9097 -88470.6214 -53259.6307 307.3347 -12037.7965 73.7166 454810.6365 -33.6044 -29.5939 SMD 1375200 -21.5087 -8.05427 -7.42505 0 0 -65.932 PRESSURE: 1375200 -11851.1 -77.4029 -248.924 -77.4029 -11838.8 35.9351 -224.423 18.3825 -13582.4 GPRESSURE: 1375200 398.472 67.7922 -262.271 31.2082 542.626 -60.4332 -132.596 -167.759 -1512.49 PRESSAVG: 1375200 629.894 43.5058 5.4394 43.5058 583.214 -46.8106 25.0808 -67.7576 -1234.86 GPRESSAVG: 1375200 623.931 46.9363 2.02783 29.1524 578.196 -64.9621 34.5556 -73.694 -1230.16 ENERGY: 1375200 6383.9626 12092.4581 5070.6600 244.5645 -113381.4643 1166.5355 1.6758 0.0000 35073.9153 -53347.6925 307.2958 -88421.6078 -53160.1443 307.5843 -12424.0889 -190.4633 455095.5225 -7.2508 -9.3444 SMD 1375300 -21.263 -8.05766 -7.42446 0 0 -66.0427 PRESSURE: 1375300 -11684.8 -37.0231 201.603 -37.0231 -12382 -15.699 227.921 -30.4414 -13540.4 GPRESSURE: 1375300 512.669 89.9694 -66.4215 -175.662 145.521 32.4678 175.14 -53.0033 -1511.66 PRESSAVG: 1375300 719.955 -72.617 29.1485 -72.617 562.555 18.0953 55.3074 0.838093 -1368.58 GPRESSAVG: 1375300 717.111 -76.5892 36.1272 -63.959 561.894 29.9925 50.0548 -13.8803 -1368.08 ENERGY: 1375300 6423.3198 12159.5299 5010.0094 235.4038 -113355.0195 1149.1260 1.9361 0.0000 35015.7294 -53359.9651 306.7860 -88375.6945 -53176.4195 307.2851 -12535.7438 -284.4891 456202.8401 -28.6914 -29.6914 SMD 1375400 -21.0867 -8.0986 -7.68171 0 0 -48.2383 PRESSURE: 1375400 -11671.6 50.3543 119.014 50.3543 -12192 34.1859 143.426 8.76779 -13658.5 GPRESSURE: 1375400 501.108 39.8488 -114.106 72.6512 414.379 69.1407 207.908 -44.1453 -1503.83 PRESSAVG: 1375400 667.143 50.0176 27.3788 50.0176 506.162 47.4295 53.897 26.8037 -1125.09 GPRESSAVG: 1375400 669.587 42.4949 18.1098 50.7393 512.163 38.4265 59.9458 41.8321 -1127.34 ENERGY: 1375400 6332.0944 12124.8113 5016.4887 244.6348 -113263.5539 1113.0291 3.2897 0.0000 35043.5159 -53385.6901 307.0295 -88429.2059 -53197.8930 307.6600 -12507.3477 -196.1161 457202.8782 16.0726 18.1374 SMD 1375500 -20.6242 -8.19828 -7.40265 0 0 -67.6971 PRESSURE: 1375500 -10875.3 134.034 -250.866 134.034 -11527.5 -128.119 -239.711 -139.538 -13051.2 GPRESSURE: 1375500 1296.24 76.6621 -23.4706 1.20217 797.795 -273.01 -33.5772 -219.104 -759.088 PRESSAVG: 1375500 786.992 -25.5558 -48.7657 -25.5558 536.28 -88.724 -29.5775 -108.1 -1307.6 GPRESSAVG: 1375500 788.065 -13.33 -40.3218 -15.5054 524.738 -85.8143 -35.174 -112.239 -1306.53 ENERGY: 1375500 6355.0307 12184.8483 5048.5699 242.2021 -113751.7120 1560.0419 2.2716 0.0000 35038.0703 -53320.6771 306.9818 -88358.7474 -53136.1277 307.9222 -11817.9820 444.9809 455896.1779 5.2247 2.0922 SMD 1375600 -20.3656 -7.99388 -7.483 0 0 -62.1838 PRESSURE: 1375600 -11595.4 109.105 -12.9082 109.105 -12405.1 -253.575 -7.11168 -248.896 -13887.1 GPRESSURE: 1375600 635.155 23.2153 0.664386 -75.6131 -157.9 -76.6348 96.3421 -15.2428 -1664.55 PRESSAVG: 1375600 733.276 -37.8237 1.95205 -37.8237 511.796 90.1528 6.57794 82.0602 -1240.69 GPRESSAVG: 1375600 730.659 -36.7537 -13.4744 -50.7941 514.898 91.0553 4.22663 82.3476 -1238.97 ENERGY: 1375600 6370.8637 12103.8449 5069.8776 243.6535 -113351.0648 1126.2226 1.4246 0.0000 35154.8623 -53280.3155 308.0050 -88435.1779 -53096.9069 308.4405 -12629.1832 -395.7661 455470.7338 1.4599 2.1947 SMD 1375700 -20.8551 -8.72563 -7.5402 0 0 -58.2788 PRESSURE: 1375700 -11346.6 39.5444 56.4802 39.5444 -11668.7 -1.0631 75.0465 -5.1238 -13823.2 GPRESSURE: 1375700 895.632 7.29544 52.6405 21.6452 491.497 167.059 -28.3149 105.577 -1590.96 PRESSAVG: 1375700 790.007 68.6752 71.4497 68.6752 588.304 42.1876 85.4047 42.085 -1306.1 GPRESSAVG: 1375700 796.845 71.6185 86.941 64.595 584.106 42.3016 80.3357 45.9905 -1304.12 ENERGY: 1375700 6331.8152 12184.9950 5035.9625 252.5571 -113683.9532 1359.8460 1.2668 0.0000 35237.5529 -53279.9576 308.7295 -88517.5106 -53088.4903 308.8641 -12279.4960 -67.9428 455508.2558 24.0714 25.6104 SMD 1375800 -20.7015 -8.65351 -7.39014 0 0 -68.7744 PRESSURE: 1375800 -11386.6 142.058 407.233 142.058 -11402.3 -22.8123 423.467 -31.1806 -13051.7 GPRESSURE: 1375800 663.618 127.472 216 6.69411 599.158 -6.75757 110.621 -90.5512 -1041.94 PRESSAVG: 1375800 629.664 89.1709 64.4629 89.1709 494.3 26.0949 81.7087 22.6413 -1192.85 GPRESSAVG: 1375800 628.177 77.844 52.7759 100.351 486.165 27.8547 94.4221 11.7313 -1200.52 ENERGY: 1375800 6340.5402 12232.3664 5075.8588 234.9970 -113464.4739 1212.8741 1.6258 0.0000 35106.6879 -53259.5237 307.5830 -88366.2116 -53064.0219 308.3292 -11946.8808 73.6132 455376.4903 -22.9627 -28.7263 SMD 1375900 -20.4647 -8.42951 -7.61074 0 0 -53.5169 PRESSURE: 1375900 -11706.8 -10.022 247.587 -10.022 -11628.8 178.04 256.64 165.577 -13440 GPRESSURE: 1375900 603.892 95.0227 53.6325 72.3396 393.53 322.48 1.13312 100.193 -1264.92 PRESSAVG: 1375900 614.035 184.826 158.323 184.826 647.812 111.596 172.317 101.261 -1275.6 GPRESSAVG: 1375900 618.84 195.807 166.701 179.477 660.315 109.597 164.631 109.441 -1275.13 ENERGY: 1375900 6385.8931 12175.4374 5035.2511 234.6786 -113599.5954 1382.0294 1.5370 0.0000 35147.8545 -53236.9142 307.9436 -88384.7688 -53054.5299 308.3448 -12258.5223 -89.1665 456538.5108 -4.5856 1.3400 SMD 1376000 -20.8027 -8.60442 -7.16006 0 0 -84.8988 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1376000 -11558.4 -226.208 455.395 -226.208 -11404.5 391.946 471.367 386.312 -13221.9 GPRESSURE: 1376000 530.577 -20.5837 303.716 -352.325 680.596 337.591 411.735 265.727 -1150.32 PRESSAVG: 1376000 662.026 -1.51964 135.826 -1.51964 597.97 140.608 150.343 131.865 -1317.21 GPRESSAVG: 1376000 652.81 -12.0835 132.342 -3.83775 602.965 130.206 149.03 132.187 -1317.72 TIMING: 1376000 CPU: 32009, 0.0234174/step Wall: 32009, 0.0234174/step, 30.0784 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1376000 6400.2505 12154.2250 4988.2852 228.8849 -113745.1403 1345.9435 2.2334 0.0000 35343.3781 -53281.9397 309.6567 -88625.3178 -53095.4182 308.5069 -12061.6000 20.2850 456042.4848 -19.0701 -20.6499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1376000 WRITING COORDINATES TO DCD FILE AT STEP 1376000 WRITING COORDINATES TO RESTART FILE AT STEP 1376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1376000 FINISHED WRITING RESTART VELOCITIES SMD 1376100 -21.0658 -8.5812 -7.24674 0 0 -78.9465 PRESSURE: 1376100 -11628.4 -327.434 41.482 -327.434 -11874.1 104.861 54.0583 95.0791 -13704.7 GPRESSURE: 1376100 693.434 -41.5662 -45.249 -213.902 391.724 -120.547 260.236 -66.2765 -1678.15 PRESSAVG: 1376100 781.906 56.2379 116.589 56.2379 521.499 63.8833 127.474 55.2845 -1285.06 GPRESSAVG: 1376100 780.545 50.7286 120.423 60.9456 517.337 70.1033 128.839 46.8697 -1284.63 ENERGY: 1376100 6357.3306 12166.5220 5094.0501 226.3484 -113373.3181 1238.1915 2.1901 0.0000 34996.8041 -53291.8813 306.6202 -88288.6854 -53102.3813 307.9576 -12402.3914 -197.6645 456831.7402 6.1151 4.4167 SMD 1376200 -21.2195 -8.10637 -7.34544 0 0 -72.1578 PRESSURE: 1376200 -11598.5 133.379 256.753 133.379 -11900.4 -57.2701 264.034 -64.3696 -13448.3 GPRESSURE: 1376200 850.198 32.2609 317.049 146.143 497.093 24.315 112.148 26.5388 -1111.02 PRESSAVG: 1376200 795.61 2.51448 74.3014 2.51448 565.424 101.587 85.9463 92.809 -1266.65 GPRESSAVG: 1376200 798.469 11.8654 72.8405 -7.75964 570.979 109.681 95.6038 97.715 -1264.11 ENERGY: 1376200 6449.3272 12035.0546 5086.6422 233.1556 -113907.1298 1548.9173 2.4007 0.0000 35345.1069 -53206.5254 309.6718 -88551.6322 -53018.6816 308.4145 -12315.7587 78.7582 456090.6577 31.4602 35.1129 LDB: ============= START OF LOAD BALANCING ============== 32058 LDB: ============== END OF LOAD BALANCING =============== 32058 SMD 1376300 -21.0763 -7.94756 -7.50003 0 0 -61.4872 PRESSURE: 1376300 -11465.7 -221.649 123.24 -221.649 -11607.4 121.898 132.908 113.353 -13638.3 GPRESSURE: 1376300 514.984 -28.8674 238.832 10.6319 429.161 -86.4617 106.222 63.6434 -1416.48 PRESSAVG: 1376300 696.575 -15.0968 197.137 -15.0968 578.818 39.8381 206.178 33.2958 -1269.52 GPRESSAVG: 1376300 690.997 -8.62933 205.603 -7.62577 568.424 38.918 198.934 33.5805 -1276.11 ENERGY: 1376300 6332.0002 12209.6280 5074.2718 232.6308 -113388.5531 1102.9314 1.8907 0.0000 35195.7356 -53239.4648 308.3631 -88435.2003 -53049.3336 308.9828 -12237.1565 -157.4459 456658.9898 1.9570 -5.5624 LDB: ============= START OF LOAD BALANCING ============== 32060.4 LDB: TIME 32060.4 LOAD: AVG 1.55111 MAX 1.60146 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26717 LDB: TIME 32060.4 LOAD: AVG 1.55111 MAX 1.60146 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26717 LDB: ============== END OF LOAD BALANCING =============== 32060.4 SMD 1376400 -20.4721 -8.32034 -7.60268 0 0 -54.4246 PRESSURE: 1376400 -11243.1 -212.805 386.013 -212.805 -10849.1 -73.5513 398.532 -77.2113 -12803.8 GPRESSURE: 1376400 825.185 41.7225 184.003 -88.3073 1106.22 -20.7103 270.149 51.9832 -741.743 PRESSAVG: 1376400 697.972 69.6051 170.419 69.6051 552.726 69.8891 183.506 64.4413 -1233.82 GPRESSAVG: 1376400 687.371 77.5567 158.244 55.9557 556.242 64.5363 193.281 59.4049 -1223.86 ENERGY: 1376400 6361.8046 12109.4283 5047.8272 250.1405 -113931.9188 1723.3079 1.7311 0.0000 35135.9211 -53301.7580 307.8391 -88437.6791 -53113.1345 308.2112 -11631.9980 396.5551 456175.8303 5.6245 6.5849 SMD 1376500 -20.1713 -8.30695 -7.5829 0 0 -55.8681 PRESSURE: 1376500 -12114.2 -43.3739 183.875 -43.3739 -12038.6 168.007 192.084 166.027 -13600.7 GPRESSURE: 1376500 166.19 53.391 324.193 66.2522 275.145 190.429 112.675 318.862 -1442.88 PRESSAVG: 1376500 620.634 33.8529 201.805 33.8529 561.831 10.8315 212.643 7.76714 -1170.55 GPRESSAVG: 1376500 640.467 19.7874 212.686 37.9709 559.177 16.0051 197.833 6.38227 -1174.32 ENERGY: 1376500 6369.3891 12186.5001 5034.6710 233.5772 -113733.2206 1300.1025 1.3010 0.0000 35286.0864 -53321.5932 309.1547 -88607.6796 -53132.8907 308.0245 -12584.5062 -333.8475 456200.4725 3.9706 8.4397 SMD 1376600 -20.269 -8.26161 -7.82464 0 0 -39.1417 PRESSURE: 1376600 -11325.5 -491.632 141.229 -491.632 -11505.8 -225.128 151.569 -241.949 -13485.2 GPRESSURE: 1376600 783.469 -64.062 49.7211 -94.3891 674.304 -41.9034 215.222 -6.65169 -1319.06 PRESSAVG: 1376600 598.222 -124.462 144.292 -124.462 569.362 43.2804 152.483 32.1867 -1242.63 GPRESSAVG: 1376600 597.82 -128.743 141.353 -106.592 568.634 47.6808 151.926 37.4515 -1245.37 ENERGY: 1376600 6322.1024 12338.2304 4985.7394 224.2301 -113747.5649 1343.7203 2.0044 0.0000 35246.5193 -53285.0186 308.8081 -88531.5379 -53097.2991 308.4783 -12105.5414 46.2382 455570.2503 -25.0161 -26.3059 SMD 1376700 -20.7264 -8.32075 -7.94719 0 0 -30.6967 PRESSURE: 1376700 -11674 -261.783 416.588 -261.783 -12008.1 -23.3979 421.504 -33.8798 -13499 GPRESSURE: 1376700 473.795 -33.7142 284.49 -160.611 74.7511 -60.5403 290.898 71.9749 -1189.24 PRESSAVG: 1376700 782.088 -125.511 160.981 -125.511 565.754 39.6731 165.612 27.8073 -1270.72 GPRESSAVG: 1376700 776.534 -121.58 154.484 -131.365 570.575 39.4288 174.811 27.6962 -1268.77 ENERGY: 1376700 6498.4940 12211.3139 5024.4220 249.9073 -113461.7085 1088.1412 1.3881 0.0000 35048.0392 -53340.0028 307.0691 -88388.0421 -53157.7301 308.2881 -12393.6966 -213.5661 455871.6772 25.7089 26.1130 SMD 1376800 -20.8677 -8.46862 -7.93391 0 0 -31.6885 PRESSURE: 1376800 -11409.9 220.728 99.5345 220.728 -11568.6 162.142 108.413 142.779 -13404.3 GPRESSURE: 1376800 747.603 112.17 182.106 99.8246 429.564 188.234 -18.9951 247.839 -1192.09 PRESSAVG: 1376800 694.763 17.5212 97.9746 17.5212 608.749 -33.3605 106.12 -50.0765 -1305.1 GPRESSAVG: 1376800 694.666 2.40024 103.196 23.5007 606.598 -45.435 113.394 -49.5276 -1308.31 ENERGY: 1376800 6353.7351 12122.3112 5009.0125 234.3633 -113701.8705 1417.3762 2.2303 0.0000 35236.8268 -53326.0151 308.7232 -88562.8418 -53138.3523 308.8238 -12127.6088 -4.9746 455945.9072 -0.5288 -2.3491 SMD 1376900 -20.8779 -8.25544 -7.89044 0 0 -34.7783 PRESSURE: 1376900 -11365.2 111.351 142.502 111.351 -11452.2 -39.679 140.004 -56.0778 -13047 GPRESSURE: 1376900 734.043 211.18 77.914 95.5636 603.081 115.908 122.841 219.932 -942.251 PRESSAVG: 1376900 791.323 -108.592 155.106 -108.592 542.98 18.3895 154.682 0.104649 -1309.3 GPRESSAVG: 1376900 792.935 -96.3905 148.863 -111.343 544.505 29.0628 146.199 -6.87111 -1307.31 ENERGY: 1376900 6368.4013 12238.7857 5004.7540 217.7516 -113172.7996 1080.9004 1.2722 0.0000 34890.3255 -53370.6088 305.6873 -88260.9343 -53186.8740 307.8205 -11954.8061 131.6245 456030.5097 8.3361 10.0428 SMD 1377000 -20.8598 -8.17408 -7.80186 0 0 -41.0024 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1377000 -12125.1 206.612 409.272 206.612 -12693.5 -85.4942 411.803 -89.1175 -14172.1 GPRESSURE: 1377000 223.551 304.859 312.238 148.248 -56.6876 5.91595 282.216 -78.9459 -1719.21 PRESSAVG: 1377000 676.723 25.3203 24.1226 25.3203 479.611 43.836 21.2549 33.8085 -1259.38 GPRESSAVG: 1377000 675.085 15.4801 23.1277 17.6365 488.98 35.4787 27.0328 48.0167 -1260.56 TIMING: 1377000 CPU: 32032.3, 0.0232623/step Wall: 32032.3, 0.0232623/step, 29.8727 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1377000 6481.9880 12161.9575 5061.5907 223.6276 -113825.9355 1294.0682 0.9901 0.0000 35290.2834 -53311.4300 309.1915 -88601.7134 -53129.3325 307.2995 -12996.9193 -517.4479 455367.4541 -34.3486 -32.1656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1377000 WRITING COORDINATES TO DCD FILE AT STEP 1377000 WRITING COORDINATES TO RESTART FILE AT STEP 1377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1377000 FINISHED WRITING RESTART VELOCITIES SMD 1377100 -20.5922 -8.29868 -7.93166 0 0 -32.0537 PRESSURE: 1377100 -11908.3 149.267 695.521 149.267 -11665.8 -176.882 700.629 -182.281 -13959.2 GPRESSURE: 1377100 575.737 12.8909 461.46 36.3163 660.913 -164.664 451.071 16.4122 -1344.63 PRESSAVG: 1377100 711.997 -9.40755 32.144 -9.40755 614.555 2.75821 35.7517 -2.17906 -1272.65 GPRESSAVG: 1377100 710.507 4.94569 33.4428 -9.31161 613.92 9.32799 39.9287 -13.3128 -1277.22 ENERGY: 1377100 6404.6085 12253.7125 5032.8307 244.6623 -113715.0952 1306.2989 0.7565 0.0000 35227.1624 -53245.0633 308.6385 -88472.2257 -53063.4703 308.6589 -12511.1203 -35.9939 454960.1440 17.9675 15.7344 SMD 1377200 -20.6476 -8.7382 -7.83042 0 0 -39.1571 PRESSURE: 1377200 -10653 -65.2893 240.503 -65.2893 -11562.8 -14.8109 249.865 -19.4448 -13076.6 GPRESSURE: 1377200 1339.4 113.036 197.281 -30.5537 824.076 -53.4127 101.137 -140.829 -897.663 PRESSAVG: 1377200 725.691 -6.66706 94.7436 -6.66706 498.574 11.3905 105.533 5.78873 -1291.62 GPRESSAVG: 1377200 722.913 -7.5739 95.4891 -4.94259 491.363 10.2459 87.7338 2.34967 -1282.56 ENERGY: 1377200 6415.5098 12107.7803 5136.7197 251.9937 -113512.7239 1246.3363 1.3734 0.0000 35195.5686 -53157.4421 308.3617 -88353.0108 -52976.0036 308.4920 -11764.1443 421.9391 455031.1674 -22.4528 -22.7598 SMD 1377300 -20.6642 -8.47529 -7.46092 0 0 -64.8986 PRESSURE: 1377300 -11454.7 -8.70693 57.6846 -8.70693 -12297.9 136.51 69.0979 140.266 -13829.5 GPRESSURE: 1377300 650.045 131.004 183.248 160.952 230.762 -42.019 100.158 -57.6691 -1458.13 PRESSAVG: 1377300 850.602 72.45 156.011 72.45 401.699 51.8206 162.173 54.3582 -1290.55 GPRESSAVG: 1377300 852.011 65.545 153.974 74.6174 399.732 47.1692 162.69 65.5227 -1292.31 ENERGY: 1377300 6459.0505 12244.4006 5032.3953 252.6368 -113609.9146 1250.0651 1.5354 0.0000 35178.4563 -53191.3746 308.2118 -88369.8309 -53003.7554 308.3316 -12527.3498 -192.4419 455055.5375 -12.7486 -13.5220 SMD 1377400 -20.6125 -8.1047 -7.22578 0 0 -81.306 PRESSURE: 1377400 -10672.3 -152.395 40.8996 -152.395 -11972.7 66.6221 53.4258 68.793 -13027.5 GPRESSURE: 1377400 1374.34 -35.1174 -7.62213 -193.728 490.643 220.02 -30.4139 -26.2818 -917.089 PRESSAVG: 1377400 811.189 14.7356 105.409 14.7356 522.662 121.019 116.142 122.846 -1291.37 GPRESSAVG: 1377400 811.963 21.6067 108.602 6.71929 519.444 125.159 129.255 114.823 -1286.4 ENERGY: 1377400 6482.1665 12106.8230 4982.8237 251.4880 -113634.4117 1465.5917 1.3714 0.0000 35185.8883 -53158.2591 308.2769 -88344.1475 -52976.9780 308.8604 -11890.8201 315.9638 455695.4998 14.1618 15.0016 SMD 1377500 -20.8488 -8.23411 -7.57829 0 0 -56.8834 PRESSURE: 1377500 -11234.5 -74.6846 410.741 -74.6846 -11918 -117.804 414.659 -117.076 -13197.3 GPRESSURE: 1377500 661.152 198.688 155.735 172.055 65.4308 118.037 125.421 118.971 -1405.42 PRESSAVG: 1377500 814.771 43.951 126.679 43.951 470.053 101.559 135.575 105.11 -1243.46 GPRESSAVG: 1377500 813.184 38.0056 126.561 42.0392 476.409 99.9495 131.771 115.622 -1257.13 ENERGY: 1377500 6365.6824 12160.1097 5045.0174 267.9155 -113357.7268 1273.6539 1.4224 0.0000 35133.9685 -53109.9570 307.8220 -88243.9255 -52923.4081 308.9721 -12116.6078 -226.2802 456605.4943 13.7895 10.8216 SMD 1377600 -21.183 -8.37747 -7.59786 0 0 -55.5929 PRESSURE: 1377600 -10781.9 -258.514 263.939 -258.514 -11344.6 -154.764 265.242 -151.85 -12895.9 GPRESSURE: 1377600 996.362 -116.837 117.91 -188.237 702.975 53.4669 29.1583 -66.1411 -1062.27 PRESSAVG: 1377600 614.632 -24.9475 87.2373 -24.9475 550.983 -7.10619 89.2498 -4.56672 -1217.07 GPRESSAVG: 1377600 615.691 -22.9076 94.6823 -17.6003 548.32 -2.67624 83.9579 -8.88174 -1213.21 ENERGY: 1377600 6317.8188 12207.7169 5023.1759 246.6735 -113606.0690 1436.6311 0.8106 0.0000 35263.3496 -53109.8927 308.9555 -88373.2422 -52919.5485 308.7650 -11674.1614 212.3560 456334.6771 -17.1525 -16.3999 SMD 1377700 -21.0161 -7.80668 -6.89871 0 0 -104.238 PRESSURE: 1377700 -11881.6 -35.42 150.075 -35.42 -11984.9 66.4246 153.364 74.0431 -14024.4 GPRESSURE: 1377700 503.723 38.6345 165.861 -59.0344 -22.944 42.841 207.051 151.067 -1960.15 PRESSAVG: 1377700 732.239 18.9673 204.487 18.9673 628.55 126.483 207.739 132.358 -1344.68 GPRESSAVG: 1377700 740.514 20.2844 197.798 13.9561 630.762 116.613 212.172 123.052 -1339.53 ENERGY: 1377700 6465.7086 12219.7271 5005.2124 246.4449 -113129.0276 1110.7187 1.2969 0.0000 35033.5306 -53046.3885 306.9420 -88079.9191 -52862.8586 308.5033 -12630.3194 -493.1226 456564.8766 5.3710 10.5814 SMD 1377800 -20.9805 -7.54726 -6.81736 0 0 -109.96 PRESSURE: 1377800 -12203.4 -1.31127 119.792 -1.31127 -11483.8 251.232 120.286 258.441 -13926.6 GPRESSURE: 1377800 353.738 51.4278 134.374 156.818 567.541 326.745 104.182 158.877 -1584.59 PRESSAVG: 1377800 714.413 79.3319 122.464 79.3319 592.167 121.619 124.466 128.535 -1323.56 GPRESSAVG: 1377800 713.906 84.913 119.42 85.4643 586.414 130.747 120.707 127.867 -1322.28 ENERGY: 1377800 6377.3812 12245.2925 5081.7846 245.5906 -113165.4322 1111.0728 0.7694 0.0000 35091.0381 -53012.5032 307.4459 -88103.5412 -52825.6982 308.7018 -12537.9167 -221.1034 455778.4738 -5.6585 -7.3194 SMD 1377900 -21.179 -7.82714 -7.68947 0 0 -49.4367 PRESSURE: 1377900 -11534.9 64.1404 29.8664 64.1404 -11632.9 334.609 38.3177 336.557 -13397.5 GPRESSURE: 1377900 782.148 -40.8037 157.439 106.607 605.966 303.448 100.209 303.058 -1300.98 PRESSAVG: 1377900 726.695 68.0888 176.829 68.0888 550.623 139.789 181.487 145.211 -1284.06 GPRESSAVG: 1377900 717.578 69.9581 184.037 62.3242 554.151 135.122 176.205 147.588 -1290.72 ENERGY: 1377900 6300.8904 12223.0853 5045.3654 248.7244 -113279.8390 1091.8971 0.9312 0.0000 35317.7845 -53051.1606 309.4325 -88368.9451 -52862.1207 309.0605 -12188.4243 29.0459 456260.6818 -2.2474 -6.3301 SMD 1378000 -20.4662 -7.91146 -7.95972 0 0 -30.7294 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1378000 -10860.6 79.4296 -234.179 79.4296 -11651 460.007 -234.057 456.745 -13084.4 GPRESSURE: 1378000 1063.89 60.8641 -116.404 -18.4563 484.656 382.455 0.0554925 396.029 -1177.33 PRESSAVG: 1378000 685.518 28.8477 80.9009 28.8477 451.975 91.3987 86.4044 89.5636 -1264.4 GPRESSAVG: 1378000 679.828 23.7937 81.9094 32.4378 452.872 92.4885 92.0544 92.694 -1260.88 TIMING: 1378000 CPU: 32055.5, 0.0232944/step Wall: 32055.5, 0.0232944/step, 29.9074 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1378000 6421.2551 12287.1922 5030.0581 232.7991 -113429.4223 1323.3306 0.8925 0.0000 35131.9292 -53001.9655 307.8041 -88133.8947 -52816.2926 308.9836 -11865.3457 123.7358 456632.7372 -42.3031 -42.7259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1378000 WRITING COORDINATES TO DCD FILE AT STEP 1378000 WRITING COORDINATES TO RESTART FILE AT STEP 1378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1378000 FINISHED WRITING RESTART VELOCITIES SMD 1378100 -20.629 -7.63712 -7.77159 0 0 -43.8698 PRESSURE: 1378100 -11713.3 332.853 139.875 332.853 -12319.7 534.266 143.384 536.075 -13556.4 GPRESSURE: 1378100 473.783 240.096 21.898 380.475 -100.267 322.988 60.4638 245.295 -1489.74 PRESSAVG: 1378100 693.811 116.562 60.9168 116.562 473.892 82.2898 61.2648 80.9759 -1093.39 GPRESSAVG: 1378100 706.927 123.064 56.882 109.259 476.364 79.2344 58.9544 80.0707 -1096.75 ENERGY: 1378100 6435.3431 12228.9835 4978.4440 244.7998 -113160.3382 959.5983 0.9041 0.0000 35308.3825 -53003.8830 309.3501 -88312.2656 -52819.3228 308.6526 -12529.7905 -372.0757 458239.9869 24.7717 28.8455 SMD 1378200 -21.0266 -7.94086 -7.62313 0 0 -54.2544 PRESSURE: 1378200 -11532.8 186.316 -172.664 186.316 -12124.9 124.582 -154.01 116.137 -13296.1 GPRESSURE: 1378200 820.998 215.828 -104.976 249.299 303.277 -38.7756 74.2852 225.54 -1230.82 PRESSAVG: 1378200 758.342 159.44 146.531 159.44 301.922 101.554 157.435 98.5729 -1071.59 GPRESSAVG: 1378200 756.557 143.934 143.932 165.928 302.516 113.681 155.165 99.0499 -1070.4 ENERGY: 1378200 6397.7868 12311.2400 4971.2912 240.3784 -113261.0046 1036.3452 1.1340 0.0000 35289.8062 -53013.0227 309.1873 -88302.8289 -52828.2848 308.1422 -12317.9361 -35.5137 457084.8300 -3.7763 -3.7751 SMD 1378300 -21.1122 -8.00528 -7.71437 0 0 -47.9846 PRESSURE: 1378300 -11162.3 114.189 -30.1534 114.189 -12022 72.676 -18.9592 67.8223 -13063.9 GPRESSURE: 1378300 1141.56 382.56 -104.279 205.348 467.977 268.564 -163.141 118.818 -999.825 PRESSAVG: 1378300 735.145 89.5367 -8.99037 89.5367 333.163 -14.4767 5.281 -22.3727 -1018.44 GPRESSAVG: 1378300 737.415 103.334 -19.9545 92.2707 326.417 -13.6986 10.2592 -13.5965 -1017.97 ENERGY: 1378300 6454.5366 12169.4247 5013.4008 235.6103 -113583.3819 1480.5525 0.6653 0.0000 35115.5173 -53113.6744 307.6603 -88229.1917 -52929.5645 308.2617 -12082.7525 203.2369 457202.6631 16.6242 15.2864 SMD 1378400 -21.3412 -8.26446 -7.90975 0 0 -34.4786 PRESSURE: 1378400 -11301.4 -203.465 19.5353 -203.465 -11357 139.143 28.141 133.936 -12969 GPRESSURE: 1378400 1029.16 69.4524 -255.199 13.2923 916.13 80.5642 -166.512 101.309 -757.047 PRESSAVG: 1378400 779.616 87.9533 93.2882 87.9533 370.791 136.533 103.652 131.322 -1135.54 GPRESSAVG: 1378400 779.668 90.4547 97.6823 83.3768 366.255 126.97 106.147 118.275 -1140.45 ENERGY: 1378400 6393.6235 12200.7123 5020.6736 250.9963 -113870.0989 1696.2892 1.7683 0.0000 35191.1169 -53114.9188 308.3227 -88306.0357 -52930.3909 309.2787 -11875.7999 396.0810 456937.2014 4.9547 1.8240 SMD 1378500 -21.3674 -7.67474 -7.84522 0 0 -39.0316 PRESSURE: 1378500 -11548.3 -410.581 331.398 -410.581 -11885.2 359.226 343.877 342.887 -13334.9 GPRESSURE: 1378500 715.728 44.7372 100.058 -186.737 393.23 189.529 290.422 264.319 -1087.12 PRESSAVG: 1378500 610.026 52.4831 28.1676 52.4831 455.039 19.0754 39.0381 8.26526 -1075.46 GPRESSAVG: 1378500 617.888 37.8269 36.4001 50.8652 452.224 20.2896 31.2834 22.4766 -1073.01 ENERGY: 1378500 6435.0484 12239.3384 5016.3153 243.7052 -113674.8921 1432.8596 3.7740 0.0000 35133.9945 -53169.8566 307.8222 -88303.8511 -52990.4145 308.6599 -12256.1362 7.2800 457111.5797 -3.4661 -0.9665 SMD 1378600 -21.1351 -7.68813 -7.49099 0 0 -63.7131 PRESSURE: 1378600 -11542.6 -217.95 288.853 -217.95 -11611.3 547.793 305.849 531.302 -13160.1 GPRESSURE: 1378600 587.264 153.154 181.274 61.5547 483.653 264.712 212.976 315.306 -1109.08 PRESSAVG: 1378600 732.059 -1.84933 116.156 -1.84933 419.855 69.2078 132.271 54.2061 -1188.56 GPRESSAVG: 1378600 720.43 17.6815 111.188 -6.28543 425.658 77.338 143.814 46.257 -1188.84 ENERGY: 1378600 6446.6685 12278.9244 5055.2230 250.8364 -113605.1350 1323.4997 2.8742 0.0000 35030.2413 -53216.8676 306.9132 -88247.1089 -53035.2993 308.8770 -12104.6550 -12.7219 457033.2969 -12.2147 -14.2518 SMD 1378700 -21.0306 -8.41289 -7.06469 0 0 -93.4012 PRESSURE: 1378700 -11705.8 -215.383 51.9055 -215.383 -12107.1 213.908 70.5255 196.829 -13634.4 GPRESSURE: 1378700 547.192 -144.58 78.2486 -29.9434 -206.087 161.031 76.1313 92.6143 -1581 PRESSAVG: 1378700 613.596 -0.975299 120.387 -0.975299 487.534 -8.61937 136.621 -26.8396 -1029.46 GPRESSAVG: 1378700 610.039 -9.02659 121.34 -1.78339 484.976 -12.1707 132.919 -20.8473 -1032.11 ENERGY: 1378700 6312.5108 12151.3809 5105.5887 250.6259 -113498.0313 1227.7184 3.3143 0.0000 35380.7251 -53066.1671 309.9839 -88446.8922 -52874.2798 308.7144 -12482.4558 -413.2997 457780.7677 23.8915 20.9682 SMD 1378800 -21.5964 -8.57196 -6.83444 0 0 -109.468 PRESSURE: 1378800 -11454.8 -327.253 -209.453 -327.253 -11804.6 -271.848 -196.907 -292.359 -12346.4 GPRESSURE: 1378800 826.775 -23.6242 -134.154 -25.7029 266.949 -230.862 10.8917 -131.732 -720.739 PRESSAVG: 1378800 575.893 -81.0187 161.511 -81.0187 445.763 66.6202 176.336 47.4021 -1104.03 GPRESSAVG: 1378800 580.214 -81.9038 169.846 -74.3317 452.476 56.5708 170.533 49.0828 -1103.08 ENERGY: 1378800 6421.1741 12179.1851 5044.8926 245.5794 -113715.4040 1476.6434 1.9492 0.0000 35269.1046 -53076.8757 309.0060 -88345.9803 -52884.4728 309.4973 -11868.6295 124.3282 456456.7054 -27.4577 -23.4641 SMD 1378900 -21.8121 -8.81582 -7.24408 0 0 -81.0761 PRESSURE: 1378900 -11427.2 -177.863 7.39603 -177.863 -11735.1 -224.879 21.6331 -242.786 -12891.5 GPRESSURE: 1378900 746.026 -98.6669 64.1719 19.3405 364.779 -182.052 30.8046 40.706 -864.829 PRESSAVG: 1378900 697.242 -18.3222 43.4043 -18.3222 461.777 -3.51591 51.8461 -20.2253 -1085.9 GPRESSAVG: 1378900 692.358 -22.7653 35.7795 -17.3301 463.351 10.1455 56.1904 -16.4012 -1076.29 ENERGY: 1378900 6304.3993 12266.5921 5016.6605 241.2023 -113699.1316 1562.1450 2.5961 0.0000 35204.7603 -53100.7761 308.4422 -88305.5364 -52910.2921 308.7234 -12017.9533 81.9921 456860.8759 24.3728 26.4730 SMD 1379000 -21.8774 -8.60181 -7.51934 0 0 -62.0209 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1379000 -11751.5 416.706 -314.591 416.706 -11564.9 35.4922 -295.923 22.8464 -13757.4 GPRESSURE: 1379000 414.034 177.286 -166.998 160.623 591.911 -84.3303 -215.021 -71.7691 -1609.46 PRESSAVG: 1379000 633.798 -27.8614 64.7771 -27.8614 434.043 60.9338 79.7292 44.0441 -1173.79 GPRESSAVG: 1379000 638.209 -18.465 67.6894 -25.4417 430.093 56.6262 73.5296 32.4209 -1177.9 TIMING: 1379000 CPU: 32078.8, 0.0232621/step Wall: 32078.8, 0.0232621/step, 29.8595 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1379000 6381.3425 12273.3199 5031.8206 227.5405 -113361.3927 1021.3165 3.4907 0.0000 35315.6011 -53106.9608 309.4133 -88422.5620 -52919.0224 308.4935 -12357.9556 -201.1720 457565.7531 -35.3151 -36.5331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1379000 WRITING COORDINATES TO DCD FILE AT STEP 1379000 WRITING COORDINATES TO RESTART FILE AT STEP 1379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1379000 FINISHED WRITING RESTART VELOCITIES SMD 1379100 -21.5344 -7.70236 -7.47596 0 0 -65.1045 PRESSURE: 1379100 -11421 162.807 390.059 162.807 -11576 -11.7132 406.332 -28.7164 -13473.1 GPRESSURE: 1379100 973.94 30.3976 382.876 -148.085 496.024 -9.64072 388.128 -157.347 -1247.64 PRESSAVG: 1379100 680.735 55.2286 68.0002 55.2286 546.042 79.8922 83.4212 68.6408 -1163.58 GPRESSAVG: 1379100 684.443 35.7545 58.721 52.1723 550.933 76.9028 93.3848 70.3056 -1162.44 ENERGY: 1379100 6427.9355 12209.4534 5065.8051 245.1920 -113483.1686 1259.3700 1.9839 0.0000 35149.4484 -53123.9804 307.9576 -88273.4288 -52943.4160 308.7370 -12156.6706 74.1074 456218.4516 21.0647 24.3127 SMD 1379200 -20.8336 -7.35132 -7.80294 0 0 -42.456 PRESSURE: 1379200 -12017.3 366.043 45.2986 366.043 -12060.7 -13.2436 55.5115 -39.375 -13010 GPRESSURE: 1379200 358.14 285.392 141.762 189.219 390.128 40.7672 25.2467 37.9304 -951.912 PRESSAVG: 1379200 649.933 15.3842 -16.6252 15.3842 449.693 88.8264 -2.8446 68.0397 -1115.44 GPRESSAVG: 1379200 646.939 18.7622 -7.4339 17.6222 450.343 86.3665 -8.38023 75.4609 -1113.79 ENERGY: 1379200 6466.8839 12162.3632 5090.2678 259.6314 -113605.0348 1287.5303 2.9655 0.0000 35335.5665 -52999.8262 309.5883 -88335.3927 -52817.4028 308.7928 -12362.6820 -67.8810 455688.9075 -5.2719 -5.5025 SMD 1379300 -20.6609 -7.83866 -7.30821 0 0 -76.899 PRESSURE: 1379300 -11638.4 137.722 22.3798 137.722 -12033.9 7.83556 27.2218 -13.4696 -13245.3 GPRESSURE: 1379300 733.754 221.066 80.7347 334.638 688.948 -100.79 54.3949 -114.841 -1053.84 PRESSAVG: 1379300 598.515 -18.65 160.785 -18.65 494.094 168.546 169.829 142.111 -1107.01 GPRESSAVG: 1379300 600.107 -8.2443 150.149 -20.0516 495.7 170.209 169.214 127.208 -1111.63 ENERGY: 1379300 6438.2925 12283.0316 5070.6052 253.4193 -113700.1019 1384.6720 2.1861 0.0000 35266.2228 -53001.6725 308.9807 -88267.8952 -52811.3442 310.0965 -12305.8808 122.9544 456521.9803 -4.7998 -5.2749 SMD 1379400 -21.2431 -7.83649 -7.00637 0 0 -97.9399 PRESSURE: 1379400 -11421.4 -15.9219 -285.496 -15.9219 -11951.8 6.24356 -278.131 -14.0284 -12814.7 GPRESSURE: 1379400 734.896 84.998 -138.13 24.9504 493.951 -126.489 -178.444 -78.066 -888.486 PRESSAVG: 1379400 567.058 -60.6161 49.722 -60.6161 544.965 80.0788 57.9292 58.8084 -1028.24 GPRESSAVG: 1379400 561.194 -58.0933 59.3947 -58.4356 536.683 77.3034 48.2318 62.669 -1027.48 ENERGY: 1379400 6430.5937 12320.8687 5099.1120 244.6932 -113402.3254 1202.0573 1.8798 0.0000 35202.5634 -52900.5573 308.4230 -88103.1207 -52715.1246 309.3341 -12062.6058 113.4535 456140.6144 27.9281 23.4648 SMD 1379500 -21.5772 -7.91935 -7.17746 0 0 -86.1219 PRESSURE: 1379500 -11719.5 -433.121 47.4843 -433.121 -11962 -66.2465 46.9224 -81.649 -12912.3 GPRESSURE: 1379500 576.873 -158.353 48.3469 -232.42 316.477 -174.985 188.69 -187.912 -962.374 PRESSAVG: 1379500 634.562 -17.3218 81.9673 -17.3218 517.72 41.3698 83.9306 25.5463 -1161.12 GPRESSAVG: 1379500 634.4 -23.8666 71.586 -18.2621 518.367 48.6349 94.9037 31.0701 -1155.16 ENERGY: 1379500 6397.5974 12171.2881 5054.1419 246.9623 -113458.6191 1256.1736 1.6375 0.0000 35400.8566 -52929.9616 310.1603 -88330.8182 -52748.3573 309.8044 -12197.9338 -23.0084 456796.5575 -2.9474 -0.7985 SMD 1379600 -21.5409 -7.68224 -7.68949 0 0 -50.6163 PRESSURE: 1379600 -11269.8 -133.142 -152.216 -133.142 -11843.3 98.7964 -141.481 86.848 -12583 GPRESSURE: 1379600 798.112 -140.196 -15.6451 -215.834 338.934 -43.3307 52.8756 -1.61271 -745.363 PRESSAVG: 1379600 705.633 -13.9338 34.5126 -13.9338 443.2 78.1848 41.6633 62.4998 -1051.33 GPRESSAVG: 1379600 705.632 -23.1773 46.8782 -24.2588 448.874 75.693 44.951 54.8992 -1064.18 ENERGY: 1379600 6380.6209 12310.0379 5004.6886 244.6128 -113452.1684 1217.1603 1.3474 0.0000 35230.5820 -53063.1184 308.6684 -88293.7004 -52873.8907 309.3233 -11898.7022 130.5611 457286.1139 32.5001 30.1103 SMD 1379700 -21.4909 -7.95795 -7.80412 0 0 -42.7209 PRESSURE: 1379700 -11695.9 25.6806 -36.7012 25.6806 -11821.1 334.326 -29.6636 324.06 -13247.2 GPRESSURE: 1379700 494.659 139.091 -59.9379 58.4675 389.117 211.854 -157.986 134.802 -1312.34 PRESSAVG: 1379700 690.76 -42.7841 100.995 -42.7841 472.011 53.4903 109.609 44.2134 -1157.4 GPRESSAVG: 1379700 687.29 -40.8584 106.091 -38.0769 464.874 48.3001 107.275 50.4048 -1153.31 ENERGY: 1379700 6416.3805 12081.0076 5083.3563 269.5162 -113256.3852 1137.0532 0.7781 0.0000 35220.9266 -53047.3667 308.5839 -88268.2933 -52858.9299 308.3433 -12254.7041 -142.8541 456972.2492 1.7889 -0.3828 SMD 1379800 -21.4775 -8.52139 -8.04682 0 0 -25.9281 PRESSURE: 1379800 -11077.4 152.255 387.717 152.255 -11688.2 -174.175 391.283 -186.85 -12741.2 GPRESSURE: 1379800 745.009 270.432 270.186 158.234 445.309 -168.224 8.83571 -298.38 -956.878 PRESSAVG: 1379800 688.393 -15.8015 90.4083 -15.8015 384.371 45.6899 92.5043 33.0512 -1134 GPRESSAVG: 1379800 684.74 -0.549345 82.3225 -12.4825 383.543 51.3917 78.767 24.4439 -1123.84 ENERGY: 1379800 6378.8760 12156.3847 5085.6339 248.7774 -113070.2287 1088.5268 1.0132 0.0000 35023.8073 -53087.2094 306.8568 -88111.0167 -52905.1009 308.0877 -11835.6076 77.8132 456911.0254 -20.4107 -18.5181 SMD 1379900 -21.3023 -8.13761 -7.96623 0 0 -31.5971 PRESSURE: 1379900 -11602.2 58.0642 -34.5721 58.0642 -11951.4 70.3403 -34.5665 67.873 -13635.2 GPRESSURE: 1379900 555.592 -28.8414 89.8463 -58.8874 -179.32 112.682 142.225 107.733 -1685.75 PRESSAVG: 1379900 702.508 26.4323 131.091 26.4323 437.131 -28.9608 132.107 -38.3535 -1179.32 GPRESSAVG: 1379900 707.47 18.8403 128.092 27.9754 440.236 -36.999 144.277 -23.2591 -1183.23 ENERGY: 1379900 6390.6483 12166.7748 5057.5415 266.0558 -113461.0341 1147.8195 1.4190 0.0000 35344.0616 -53086.7136 309.6627 -88430.7752 -52898.1725 307.9721 -12396.2721 -436.4942 457072.4058 -13.2279 -11.8417 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1380000 -21.6815 -7.92195 -7.36433 0 0 -73.4859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1380000 -11055.2 210.163 221.713 210.163 -11326.8 36.4779 227.69 47.2496 -13449.4 GPRESSURE: 1380000 811.71 159.59 179.834 150.066 727.389 232.114 146.23 177.738 -1222.53 PRESSAVG: 1380000 751.784 86.619 -13.2046 86.619 396.15 56.4963 -12.5586 61.4056 -1186.42 GPRESSAVG: 1380000 747.543 87.9729 -8.12278 80.9311 405.738 71.274 -11.1937 44.4202 -1183.21 TIMING: 1380000 CPU: 32102.2, 0.0234097/step Wall: 32102.2, 0.0234097/step, 30.0425 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380000 6417.6225 12306.2632 5007.9853 248.8125 -113490.9325 1429.1802 1.5024 0.0000 35025.1055 -53054.4609 306.8682 -88079.5664 -52865.4226 308.0243 -11943.8185 105.5223 456302.4008 -12.8290 -9.9766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1380000 WRITING COORDINATES TO DCD FILE AT STEP 1380000 WRITING COORDINATES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART VELOCITIES SMD 1380100 -20.686 -7.76028 -7.1267 0 0 -90.0658 PRESSURE: 1380100 -11374.7 -262.151 -247.114 -262.151 -12289 5.93025 -245.269 9.76912 -13537.9 GPRESSURE: 1380100 503.906 -132.329 -100.564 46.3571 98.6265 148.193 -161.836 69.6938 -1528.47 PRESSAVG: 1380100 738.861 1.42117 3.43431 1.42117 451.598 45.2061 7.29028 54.0639 -1147.88 GPRESSAVG: 1380100 750.411 10.7554 3.38397 3.93536 450.6 40.9798 1.28725 62.7982 -1153.68 ENERGY: 1380100 6397.1162 12160.8105 5044.5825 246.8470 -113370.6015 1192.8225 1.6528 0.0000 35286.6953 -53040.0746 309.1601 -88326.7699 -52847.9089 309.0783 -12400.5579 -308.6446 457202.5708 14.1938 15.7753 SMD 1380200 -20.198 -8.00034 -7.64726 0 0 -53.9672 PRESSURE: 1380200 -11449.2 351.862 -335.852 351.862 -12505.3 -121.822 -337.881 -125.749 -13181 GPRESSURE: 1380200 541.793 215.174 -92.833 183.017 -183.484 -66.6553 -290.478 71.1175 -1154.07 PRESSAVG: 1380200 757.752 59.3132 -145.509 59.3132 327.548 148.569 -148.87 147.438 -1173.01 GPRESSAVG: 1380200 755.076 33.7405 -142.659 58.188 320.267 140.817 -144.518 142.807 -1170.34 ENERGY: 1380200 6385.2486 12190.8031 5053.6442 250.1050 -113520.2672 1314.3257 1.6442 0.0000 35134.6604 -53189.8360 307.8280 -88324.4964 -53006.6492 308.6435 -12378.4947 -265.2535 456844.0655 -29.2375 -31.6670 LDB: ============= START OF LOAD BALANCING ============== 32151.3 LDB: ============== END OF LOAD BALANCING =============== 32151.3 SMD 1380300 -20.8131 -7.80745 -7.47151 0 0 -66.2476 PRESSURE: 1380300 -11240 -179.738 -123.374 -179.738 -11195.8 -273.386 -119.813 -282.29 -12855 GPRESSURE: 1380300 1140.71 -7.12759 89.438 -36.0008 955.945 -73.9628 -140.211 -23.3221 -675.386 PRESSAVG: 1380300 737.86 -17.0443 -66.4887 -17.0443 418.873 84.4184 -65.6862 80.1725 -1094.99 GPRESSAVG: 1380300 736.521 -9.88954 -68.3309 -20.1476 421.382 90.1094 -61.874 76.6227 -1099.59 ENERGY: 1380300 6437.0280 12138.5394 5058.5826 243.4615 -114023.4881 1637.2629 1.3898 0.0000 35318.9426 -53188.2812 309.4426 -88507.2238 -53008.7065 309.0760 -11763.5836 473.7561 455393.8133 20.5795 19.4389 LDB: ============= START OF LOAD BALANCING ============== 32153.6 LDB: TIME 32153.6 LOAD: AVG 1.53944 MAX 1.57363 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25774 LDB: TIME 32153.6 LOAD: AVG 1.53944 MAX 1.57363 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25774 LDB: ============== END OF LOAD BALANCING =============== 32153.6 SMD 1380400 -21.4901 -8.06909 -7.16117 0 0 -87.879 PRESSURE: 1380400 -11888.2 -103.199 -31.3999 -103.199 -11574.5 92.357 -22.6241 74.2942 -13739.7 GPRESSURE: 1380400 456.465 -11.3114 240.727 28.6358 402.072 -56.056 58.0475 3.9375 -1506.85 PRESSAVG: 1380400 733.743 -98.3175 -40.6308 -98.3175 534.506 85.1041 -29.6472 73.0061 -1177.82 GPRESSAVG: 1380400 731.403 -89.1307 -43.8727 -81.3713 529.113 77.5261 -31.848 85.0324 -1175.03 ENERGY: 1380400 6370.7641 12226.7259 5058.7367 260.5227 -113573.8330 1275.1365 3.5654 0.0000 35212.0923 -53166.2894 308.5065 -88378.3818 -52984.8529 309.5618 -12400.8085 -216.1049 456237.5275 30.1416 28.4951 SMD 1380500 -21.5868 -7.76652 -7.29513 0 0 -78.641 PRESSURE: 1380500 -11424.8 19.5352 -232.591 19.5352 -10874 68.2436 -222.641 57.764 -12593.9 GPRESSURE: 1380500 1009.36 210.246 -174.315 25.8549 1241.96 16.5368 211.471 -80.5716 -454.203 PRESSAVG: 1380500 593.496 9.92239 -58.0614 9.92239 368.21 24.9916 -47.231 8.2398 -1085.25 GPRESSAVG: 1380500 595.164 20.4902 -59.3643 -2.41583 370.491 24.7645 -45.9105 -5.41069 -1088.41 ENERGY: 1380500 6368.5681 12131.8939 5048.5490 251.0693 -113656.3158 1380.4171 2.6671 0.0000 35406.0986 -53067.0528 310.2062 -88473.1513 -52883.8508 308.6368 -11630.8894 599.0404 456140.9240 -41.1811 -40.9186 SMD 1380600 -21.5395 -7.9584 -7.38529 0 0 -72.4465 PRESSURE: 1380600 -11972.1 -280.522 -509.95 -280.522 -11731.4 -205.555 -509.195 -213.693 -13873.7 GPRESSURE: 1380600 57.6404 -200.589 -464.194 -89.6592 186.848 39.6539 -228.83 -121.778 -1883.55 PRESSAVG: 1380600 735.785 -3.29174 -119.934 -3.29174 564.398 4.22977 -117.312 -7.4246 -1283.26 GPRESSAVG: 1380600 729.004 -17.5611 -118.648 -6.22513 564.611 4.79162 -122.529 7.92836 -1280.84 ENERGY: 1380600 6386.5509 12250.2607 5053.9549 239.7690 -113301.0702 1091.0755 1.6068 0.0000 35162.3716 -53115.4809 308.0708 -88277.8525 -52925.6249 309.2161 -12525.7100 -546.3543 457302.9471 5.6422 4.2595 SMD 1380700 -21.3119 -8.34311 -7.38224 0 0 -72.7277 PRESSURE: 1380700 -11742.7 54.7973 -154.091 54.7973 -11467.3 -137.277 -155.167 -151.173 -13172.6 GPRESSURE: 1380700 423.916 -38.506 61.1094 93.5575 369.796 -158.92 -40.059 -10.1452 -1299.05 PRESSAVG: 1380700 637.695 35.6521 -107.107 35.6521 487.493 -10.0942 -106.858 -22.0646 -1136.95 GPRESSAVG: 1380700 640.497 25.7968 -104.276 42.3137 489.831 -11.3144 -97.1956 -25.1637 -1132.72 ENERGY: 1380700 6436.5817 12166.7135 5015.5047 267.3450 -113479.4977 1301.1120 1.4621 0.0000 35161.6995 -53129.0792 308.0649 -88290.7787 -52937.3769 309.7298 -12127.5511 -168.4459 456572.9650 -3.9209 -0.7975 SMD 1380800 -21.2948 -8.31461 -7.66977 0 0 -52.8201 PRESSURE: 1380800 -11705.1 185.463 -46.7134 185.463 -11486.5 -142.735 -44.8284 -154.561 -13130 GPRESSURE: 1380800 487.298 156.123 106.476 293.298 354.236 -60.7959 163.843 25.6449 -1256.28 PRESSAVG: 1380800 610.814 41.5823 -77.2264 41.5823 545.199 -40.6362 -78.4856 -49.8818 -1112.92 GPRESSAVG: 1380800 619.653 53.2453 -79.8073 30.4194 550.826 -39.0004 -78.8769 -49.9179 -1114.24 ENERGY: 1380800 6431.6781 12171.2789 4954.3282 254.6155 -113169.5637 1058.6485 1.1499 0.0000 35148.1705 -53149.6941 307.9464 -88297.8646 -52962.0725 308.6273 -12107.2316 -138.2484 456426.5570 14.3642 18.7455 SMD 1380900 -21.1267 -8.01708 -7.27868 0 0 -80.0618 PRESSURE: 1380900 -11310 142.152 -64.1814 142.152 -11732.1 -127.534 -57.6292 -135.111 -13087.3 GPRESSURE: 1380900 985.667 98.5553 -10.5421 237.085 674.507 14.844 -97.8159 -87.022 -784.645 PRESSAVG: 1380900 571.964 68.5261 -63.9291 68.5261 526.268 31.5043 -60.0051 22.9776 -1213.59 GPRESSAVG: 1380900 576.523 67.4373 -55.7307 74.1615 525.276 35.3151 -67.022 20.8394 -1211.4 ENERGY: 1380900 6454.5094 12056.8952 5087.9779 239.3839 -113654.2751 1445.0081 0.6620 0.0000 35236.6751 -53133.1636 308.7218 -88369.8386 -52951.7574 308.8035 -12043.1412 291.8433 455609.1016 -38.4529 -36.5324 SMD 1381000 -20.9365 -7.81277 -7.17785 0 0 -87.137 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1381000 -11933.3 218.799 -438.962 218.799 -11979.6 -216.983 -432.707 -224.243 -13844.8 GPRESSURE: 1381000 364.377 172.201 -180.941 55.2822 660.83 -46.3971 -34.9359 -57.8857 -1405.09 PRESSAVG: 1381000 691.316 87.9992 -58.2132 87.9992 596.251 -13.6761 -49.6555 -21.5369 -1280.87 GPRESSAVG: 1381000 689.623 80.9593 -55.5242 97.3099 591.568 -9.01473 -43.8972 -18.6836 -1279.35 TIMING: 1381000 CPU: 32125.4, 0.0232305/step Wall: 32125.4, 0.0232305/step, 29.806 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1381000 6432.9513 12268.0009 5076.0596 247.9049 -113425.5176 1173.1237 0.8494 0.0000 35046.5814 -53180.0464 307.0563 -88226.6278 -52994.8893 308.9800 -12585.8941 -126.6262 456182.5415 2.2317 0.6147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1381000 WRITING COORDINATES TO DCD FILE AT STEP 1381000 WRITING COORDINATES TO RESTART FILE AT STEP 1381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1381000 FINISHED WRITING RESTART VELOCITIES SMD 1381100 -21.1632 -8.13911 -7.27237 0 0 -80.6394 PRESSURE: 1381100 -12270.9 204.963 -657.57 204.963 -11954.7 -165.816 -649.806 -174.084 -13729.7 GPRESSURE: 1381100 435.649 262.465 -445.277 44.1651 468.05 -79.3256 -340.361 -222.265 -1189.69 PRESSAVG: 1381100 664.634 123.69 -85.2167 123.69 624.939 20.115 -77.3659 11.788 -1245.8 GPRESSAVG: 1381100 649.237 139.003 -93.0614 117.434 623.615 18.3764 -76.21 8.84147 -1250.36 ENERGY: 1381100 6338.5966 12309.8762 5028.1218 245.4155 -113709.8658 1461.6155 1.1589 0.0000 35194.4726 -53130.6087 308.3521 -88325.0813 -52946.7727 309.2837 -12651.7804 -95.3301 455437.8303 14.5898 7.4962 SMD 1381200 -21.1567 -8.29228 -7.19841 0 0 -85.8473 PRESSURE: 1381200 -11732.7 531.853 -272.922 531.853 -11398.5 -14.2029 -267.396 -18.2287 -13725.5 GPRESSURE: 1381200 869.461 253.864 -168.349 336.401 1003.68 116.007 -261.006 -16.099 -1108.38 PRESSAVG: 1381200 643.058 101.767 -221.485 101.767 740.994 -85.1635 -214.854 -90.7191 -1342.72 GPRESSAVG: 1381200 661.355 92.4037 -219.979 98.9182 725.526 -86.8778 -209.912 -89.5957 -1348.52 ENERGY: 1381200 6380.4861 12226.1441 5080.6623 257.2013 -114059.1154 1535.3371 0.8682 0.0000 35409.6521 -53168.7641 310.2373 -88578.4162 -52975.3881 309.7585 -12285.5608 254.9203 454503.3166 13.7782 12.7860 SMD 1381300 -20.9348 -8.38893 -7.2211 0 0 -84.3403 PRESSURE: 1381300 -11389 647.167 -195.127 647.167 -11352.6 175.729 -192.129 175.206 -13719.5 GPRESSURE: 1381300 618.032 393.227 29.5491 287.531 839.686 54.9223 60.3836 -27.511 -1491.27 PRESSAVG: 1381300 720.48 177.729 -72.3275 177.729 678.218 107.144 -67.4614 104.234 -1395.12 GPRESSAVG: 1381300 705.051 179.145 -77.6592 177.548 688.79 103.381 -77.604 103.761 -1397.07 ENERGY: 1381300 6386.6724 12152.0272 5125.4589 249.5799 -113877.7800 1416.8379 0.6297 0.0000 35357.1893 -53189.3847 309.7777 -88546.5740 -53005.6340 309.9447 -12153.6977 -11.1838 454681.1305 1.1932 -1.0749 SMD 1381400 -20.9697 -8.02067 -7.1724 0 0 -87.7938 PRESSURE: 1381400 -11276.9 -86.342 -171.234 -86.342 -11864.3 -347.995 -168.982 -347.244 -13246.7 GPRESSURE: 1381400 677.926 8.65374 -59.5221 -182.648 409.854 -299.89 -51.2426 -365.724 -1356.37 PRESSAVG: 1381400 697.998 12.7147 -80.0607 12.7147 534.083 -1.99181 -77.7697 1.3725 -1201.43 GPRESSAVG: 1381400 704.537 18.5891 -77.9686 19.3319 534.97 -8.88564 -75.2287 11.8015 -1195.31 ENERGY: 1381400 6427.7250 12176.2667 5081.1292 248.6311 -113526.1042 1249.1051 0.3779 0.0000 35196.7965 -53146.0726 308.3724 -88342.8691 -52959.5432 309.4199 -12129.2828 -89.5314 456015.3352 10.2182 14.7309 SMD 1381500 -20.886 -7.74013 -7.47911 0 0 -66.5531 PRESSURE: 1381500 -11733.9 139.121 -297.608 139.121 -11795.9 -1.49322 -283.251 -7.85656 -13206 GPRESSURE: 1381500 509.193 180.346 -342.745 151.72 632.55 39.8039 -191.586 -0.44854 -1267.18 PRESSAVG: 1381500 605.968 -23.9972 -28.4802 -23.9972 378.24 42.3308 -20.4324 39.0946 -1020.18 GPRESSAVG: 1381500 611.059 -24.5962 -39.716 -20.7557 386.209 52.6034 -27.1896 24.681 -1021.23 ENERGY: 1381500 6293.3175 12376.5379 5006.6620 259.9227 -113666.3271 1307.6761 0.8030 0.0000 35270.4994 -53150.9085 309.0182 -88421.4079 -52958.1483 308.8428 -12245.2843 -41.8111 455891.5105 -11.9903 -7.9865 SMD 1381600 -20.7995 -7.8304 -7.48979 0 0 -65.8804 PRESSURE: 1381600 -12169.8 -225.473 117.957 -225.473 -11802.5 -215.167 134.811 -220.113 -13753.5 GPRESSURE: 1381600 427.557 76.5614 -162.776 -24.3575 683.156 36.6344 97.2256 -202.202 -1520.56 PRESSAVG: 1381600 686.939 -4.69891 -29.6891 -4.69891 553.911 65.2617 -11.8446 58.5234 -1203.6 GPRESSAVG: 1381600 688.533 2.88048 -29.7855 -11.435 550.04 70.5359 -14.1015 60.8112 -1199.68 ENERGY: 1381600 6347.0663 12273.4539 5070.0248 265.0688 -113630.0209 1215.0903 1.9129 0.0000 35277.4570 -53179.9469 309.0791 -88457.4040 -53000.2923 309.4664 -12575.2710 -136.6155 454915.9362 12.4184 12.9627 SMD 1381700 -21.1661 -7.88833 -7.6232 0 0 -56.681 PRESSURE: 1381700 -11562.1 50.3371 131.983 50.3371 -11887.6 -337.586 158.644 -354.547 -13102.7 GPRESSURE: 1381700 674.326 177.167 -45.8871 15.2197 677.668 -299.16 -21.4013 -148.707 -932.922 PRESSAVG: 1381700 564.037 35.5249 -99.6216 35.5249 583.227 31.1897 -79.0883 22.0284 -1235.31 GPRESSAVG: 1381700 559.908 25.3867 -86.8421 38.4382 572.953 20.4244 -78.2607 21.4605 -1228.03 ENERGY: 1381700 6441.9695 12311.5575 5008.3294 247.6593 -113421.9443 1320.2975 3.2929 0.0000 34896.0311 -53192.8071 305.7373 -88088.8382 -53018.5118 308.9766 -12184.1059 139.6909 455696.5439 -29.3471 -31.7247 SMD 1381800 -21.1442 -8.05535 -7.75102 0 0 -47.8698 PRESSURE: 1381800 -11456.5 -61.2966 269.628 -61.2966 -11850.8 -66.1873 298.345 -80.1645 -13246.4 GPRESSURE: 1381800 1130.19 44.1311 134.688 -54.99 889.943 -139.702 -46.5743 -144.196 -880.717 PRESSAVG: 1381800 539.051 72.6353 -62.6821 72.6353 472.055 -29.992 -36.2522 -45.5527 -1096.67 GPRESSAVG: 1381800 532.492 65.2743 -69.5692 67.5942 477.34 -26.1664 -22.5493 -41.7065 -1106.61 ENERGY: 1381800 6495.3356 12298.2380 4999.8877 254.3491 -113620.6098 1461.7026 2.1145 0.0000 34976.0222 -53132.9602 306.4382 -88108.9824 -52953.5469 308.7511 -12184.5765 379.8045 455745.0572 -28.5216 -32.2579 SMD 1381900 -20.8632 -7.85501 -8.0504 0 0 -27.1387 PRESSURE: 1381900 -11938.2 348.529 -47.1983 348.529 -11684 -5.00404 -23.1925 -23.3016 -13890.1 GPRESSURE: 1381900 546.567 162.703 -84.1834 290.472 682.001 -170.037 -113.447 -179.91 -1337.98 PRESSAVG: 1381900 630.384 78.6221 -22.5739 78.6221 601.91 80.7697 2.55749 63.0801 -1137.89 GPRESSAVG: 1381900 628.607 79.0711 -13.0045 89.3571 602.299 85.4401 -5.99816 60.7423 -1140.04 ENERGY: 1381900 6428.8259 12248.2290 5010.7546 248.8060 -113631.9779 1234.3048 2.0325 0.0000 35311.5530 -53147.4722 309.3779 -88459.0252 -52961.6867 308.9834 -12504.1033 -36.4711 455582.6668 31.4669 30.2899 SMD 1382000 -20.4879 -8.05087 -7.94342 0 0 -34.6409 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1382000 -11588.8 76.3344 104.649 76.3344 -11064.6 -248.06 124.296 -265.704 -12826.8 GPRESSURE: 1382000 614.272 55.6849 40.6576 59.3555 903.713 -152.324 -73.2631 -294.615 -721.116 PRESSAVG: 1382000 598.597 121.674 -1.916 121.674 597.63 -43.65 21.44 -62.5411 -1131.96 GPRESSAVG: 1382000 607.484 121.5 -4.02723 106.17 594.677 -48.7693 10.7663 -63.4334 -1138.52 TIMING: 1382000 CPU: 32148.6, 0.0231577/step Wall: 32148.6, 0.0231577/step, 29.7062 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1382000 6336.6505 12256.4771 5030.9608 265.2292 -113860.6151 1391.2329 1.3265 0.0000 35295.8806 -53282.8576 309.2406 -88578.7382 -53095.8466 309.1467 -11826.7402 265.6233 454395.7467 21.4222 21.2133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1382000 WRITING COORDINATES TO DCD FILE AT STEP 1382000 WRITING COORDINATES TO RESTART FILE AT STEP 1382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1382000 FINISHED WRITING RESTART VELOCITIES SMD 1382100 -20.3112 -7.78635 -7.86345 0 0 -40.2664 PRESSURE: 1382100 -12122.6 -193.984 -18.937 -193.984 -12031.2 -62.929 -3.733 -75.3201 -13245.1 GPRESSURE: 1382100 373.882 -197.393 -19.3348 -82.9061 425.075 197.213 63.0036 156.647 -1065.84 PRESSAVG: 1382100 619.573 11.6906 -60.6232 11.6906 571.897 -36.0625 -46.7225 -52.21 -1118.95 GPRESSAVG: 1382100 614.981 19.8734 -61.6375 19.57 580.804 -31.6935 -34.5769 -57.0248 -1114.46 ENERGY: 1382100 6443.8686 12135.3105 5013.3961 256.5137 -113563.8315 1178.4739 0.9769 0.0000 35183.8670 -53351.4248 308.2592 -88535.2918 -53162.1315 308.8513 -12466.2992 -88.9606 454694.1076 24.1729 27.1074 SMD 1382200 -20.4482 -7.63148 -7.9554 0 0 -33.9472 PRESSURE: 1382200 -11758.7 77.5524 14.0539 77.5524 -12120.2 -149.539 28.1413 -167.575 -13288.8 GPRESSURE: 1382200 441.08 53.0557 7.23945 115.819 164.715 8.08803 -261.159 162.187 -1252.37 PRESSAVG: 1382200 645.961 16.917 18.4877 16.917 522.241 60.9 32.0794 44.6824 -1214.95 GPRESSAVG: 1382200 646.472 21.7212 21.6171 15.6621 522.492 58.0997 30.776 47.9103 -1214.19 ENERGY: 1382200 6495.7592 12210.3380 5027.0215 246.1829 -113496.0501 995.5431 0.9719 0.0000 35196.0277 -53324.2058 308.3657 -88520.2335 -53135.6172 308.3394 -12389.2471 -215.5245 455941.5742 -15.5826 -15.0737 SMD 1382300 -20.617 -8.14852 -7.96251 0 0 -33.5226 PRESSURE: 1382300 -11377.8 -154.928 101.349 -154.928 -11215.1 -10.7687 114.874 -25.5257 -13210.6 GPRESSURE: 1382300 548.222 -169.735 149.63 -7.42681 772.164 134.332 27.7783 363.73 -1028.15 PRESSAVG: 1382300 744.373 41.6477 128.987 41.6477 435.423 47.4648 142.147 30.7308 -1245.32 GPRESSAVG: 1382300 742.208 34.1003 120.631 42.2091 434.485 36.5106 138.357 36.5208 -1252.37 ENERGY: 1382300 6393.6374 12058.1803 5016.8465 265.9903 -113800.5577 1513.7820 0.8381 0.0000 35289.4385 -53261.8445 309.1841 -88551.2829 -53085.7609 308.7571 -11934.5026 97.4132 454684.4354 -21.8417 -25.2244 SMD 1382400 -20.7543 -7.92087 -7.68085 0 0 -53.1618 PRESSURE: 1382400 -10959.2 -342.832 248.36 -342.832 -11663.5 67.4244 270.386 48.8703 -12995.4 GPRESSURE: 1382400 1315.22 -62.4114 280.627 -215.223 728.729 177.013 248.118 98.247 -887.508 PRESSAVG: 1382400 592.606 70.0758 108.821 70.0758 557.68 30.4366 126.939 13.7061 -1115.37 GPRESSAVG: 1382400 590.763 67.8205 107.766 71.3446 553.199 32.5854 134.274 19.856 -1109.12 ENERGY: 1382400 6449.8957 12043.7693 5032.1322 237.4326 -113334.7531 1225.3415 1.8302 0.0000 35044.7716 -53299.5800 307.0405 -88344.3516 -53116.2411 308.3166 -11872.6817 385.4815 455077.0363 11.6374 11.6136 SMD 1382500 -20.8653 -7.62849 -7.52321 0 0 -64.1839 PRESSURE: 1382500 -11540.8 346.871 50.5027 346.871 -12236.4 -317.927 82.6226 -331.073 -13126.7 GPRESSURE: 1382500 846.569 220.094 37.7009 126.026 336.715 -178.296 37.5506 -242.277 -1135.41 PRESSAVG: 1382500 671.354 57.3108 170.495 57.3108 420.132 5.57575 193.406 -14.6245 -1174.16 GPRESSAVG: 1382500 673.571 55.1502 171.087 56.3194 423.986 13.394 188.83 -23.3114 -1171.45 ENERGY: 1382500 6303.4514 12023.8200 5075.2489 227.5562 -113348.1067 1118.6994 2.3412 0.0000 35329.0994 -53267.8903 309.5316 -88596.9897 -53076.7117 307.4812 -12301.3050 15.9569 455230.4640 -27.5595 -24.6314 SMD 1382600 -21.176 -7.45255 -7.74029 0 0 -49.1711 PRESSURE: 1382600 -11547.3 -56.9729 352.623 -56.9729 -11489.5 331.3 380.385 307.792 -13331.6 GPRESSURE: 1382600 860.013 67.2137 307.852 101.92 500.809 234.001 280.533 196.725 -1340.44 PRESSAVG: 1382600 580.3 73.4126 71.2357 73.4126 616.083 -68.18 99.7482 -85.8281 -1272.34 GPRESSAVG: 1382600 589.38 80.5784 74.4593 63.7497 609.258 -71.5259 100.194 -83.3246 -1272.95 ENERGY: 1382600 6302.0958 12262.7206 5077.5740 248.9602 -113271.1737 1011.1219 2.6635 0.0000 35034.4364 -53331.6014 306.9499 -88366.0378 -53147.6146 307.2926 -12122.7765 6.7929 455352.8372 -25.3184 -24.7720 SMD 1382700 -21.4383 -7.67389 -7.89119 0 0 -38.7559 PRESSURE: 1382700 -12777.2 -227.285 328.587 -227.285 -12195.3 157.611 357.619 131.848 -13646.8 GPRESSURE: 1382700 -100.481 -258.914 314.818 -36.6654 254.657 69.2926 362.352 29.5114 -1668.54 PRESSAVG: 1382700 759.104 99.6513 179.991 99.6513 580.492 -4.42168 211.855 -29.3108 -1284.56 GPRESSAVG: 1382700 752.207 92.2708 176.715 114.957 582.943 0.897692 211.084 -33.1449 -1278.53 ENERGY: 1382700 6506.7276 12156.2987 5016.6671 244.1798 -113154.5078 1027.8087 2.7067 0.0000 34824.2642 -53375.8550 305.1085 -88200.1192 -53194.7705 307.3493 -12873.1391 -504.7872 456520.5541 18.3459 18.8746 SMD 1382800 -20.8933 -7.63556 -8.08512 0 0 -25.3514 PRESSURE: 1382800 -11470.1 -168.282 365.313 -168.282 -11825.2 -31.0454 393.437 -51.3844 -13427.8 GPRESSURE: 1382800 883.303 67.732 88.8288 4.1626 268.703 33.3624 249.623 -150.067 -1558.02 PRESSAVG: 1382800 576.094 -30.0951 232.051 -30.0951 507.804 43.5496 260.552 17.952 -1218.25 GPRESSAVG: 1382800 571.532 -28.7339 236.769 -32.02 511.554 51.6737 260.999 14.3875 -1228.47 ENERGY: 1382800 6384.6431 12279.1554 5017.1963 231.9825 -113639.9339 1140.3039 2.1803 0.0000 35245.7244 -53338.7482 308.8011 -88584.4725 -53151.2569 307.8218 -12241.0416 -135.3366 456568.9149 -44.7842 -48.4615 SMD 1382900 -20.8129 -7.82097 -8.10771 0 0 -23.8517 PRESSURE: 1382900 -11263.7 -127.886 682.729 -127.886 -11079.5 8.45946 702.621 -4.5676 -13281 GPRESSURE: 1382900 818.97 12.7918 397.494 -66.4923 584.961 -128.644 393.866 -94.2975 -1071.88 PRESSAVG: 1382900 751.085 82.0643 169.094 82.0643 382.408 -70.1023 193.77 -86.6364 -1146.62 GPRESSAVG: 1382900 756.933 76.8189 165.353 82.9991 377.613 -81.2309 191.554 -84.3101 -1143.17 ENERGY: 1382900 6364.5559 12324.8089 5056.5205 263.3213 -113345.4339 1007.3001 1.9722 0.0000 34958.7088 -53368.2462 306.2865 -88326.9550 -53183.1650 308.4592 -11874.7173 110.6852 457408.6369 -4.3759 -2.8738 SMD 1383000 -21.1643 -7.56787 -7.76108 0 0 -48.0041 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1383000 -11721 173.464 619.338 173.464 -11609.9 9.23775 627.596 -6.48064 -14035.8 GPRESSURE: 1383000 706.912 -109.046 277.402 78.7282 628.982 -131.946 383.56 -60.3014 -1453.35 PRESSAVG: 1383000 717.471 49.725 146.026 49.725 483.039 -23.7198 156.968 -41.0235 -1202.8 GPRESSAVG: 1383000 721.767 49.3684 143.947 50.3767 485.676 -26.8966 169.422 -37.5257 -1196.74 TIMING: 1383000 CPU: 32171.8, 0.0232407/step Wall: 32171.8, 0.0232407/step, 29.8062 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1383000 6431.9740 12138.5946 4999.5572 246.7790 -113691.5333 1259.8848 1.3841 0.0000 35238.6859 -53374.6736 308.7394 -88613.3595 -53201.6267 307.2505 -12455.5512 -39.1507 456639.3954 -0.7639 3.5674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1383000 WRITING COORDINATES TO DCD FILE AT STEP 1383000 WRITING COORDINATES TO RESTART FILE AT STEP 1383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1383000 FINISHED WRITING RESTART VELOCITIES SMD 1383100 -21.1471 -7.75577 -7.41495 0 0 -72.1227 PRESSURE: 1383100 -11328.6 230.036 133.758 230.036 -11446 209.66 150.002 190.355 -13285.3 GPRESSURE: 1383100 1018.78 231.82 9.54233 46.6499 690.698 46.6676 244.765 26.1073 -1301.38 PRESSAVG: 1383100 644.237 20.2603 109.14 20.2603 548.133 -11.367 118.875 -27.2783 -1186.87 GPRESSAVG: 1383100 646.295 30.6559 116.113 15.026 549.04 -7.87567 115.07 -29.4795 -1195.01 ENERGY: 1383100 6401.6193 12155.1320 5068.1607 261.1823 -113464.0048 1306.8126 1.1817 0.0000 34824.5213 -53445.3949 305.1108 -88269.9163 -53260.3707 307.4512 -12019.9589 136.0331 456995.4546 1.8348 0.1089 SMD 1383200 -21.4545 -8.15982 -7.34262 0 0 -77.2178 PRESSURE: 1383200 -12213.5 -51.5671 -129.701 -51.5671 -11173.4 -19.9288 -118.502 -32.1461 -13423 GPRESSURE: 1383200 377.718 0.628447 -111.478 -74.4073 849.376 -87.776 -131.373 116.887 -1492.35 PRESSAVG: 1383200 580.806 -5.88518 31.4223 -5.88518 622.332 46.3117 44.2876 30.3557 -1207.34 GPRESSAVG: 1383200 576.716 2.85135 30.7451 -6.67814 622.887 44.0934 34.8846 36.3966 -1214.89 ENERGY: 1383200 6300.0513 12185.4679 5020.9895 249.1435 -113365.6323 1048.9714 0.7544 0.0000 35082.4448 -53477.8095 307.3706 -88560.2543 -53288.3116 306.6649 -12269.9447 -88.4186 457240.5131 -1.3994 -5.0963 SMD 1383300 -21.2685 -7.94492 -7.58439 0 0 -60.4889 PRESSURE: 1383300 -12395.3 106.677 1.24272 106.677 -11735.7 93.599 10.6886 93.174 -13455.7 GPRESSURE: 1383300 343.956 57.3377 -178.768 123.004 661.975 72.3821 -33.5895 34.0395 -1367.88 PRESSAVG: 1383300 508.138 75.2501 -47.5736 75.2501 550.25 19.5842 -38.832 11.201 -1054.19 GPRESSAVG: 1383300 507.035 67.9611 -52.5223 81.7824 555.828 17.3558 -32.5796 13.7903 -1054.05 ENERGY: 1383300 6414.1688 12208.0623 4991.7449 226.1155 -113472.9330 1298.6577 0.5078 0.0000 34908.1434 -53425.5326 305.8434 -88333.6760 -53243.7871 306.6005 -12528.9278 -120.6499 456781.3346 1.3980 2.9381 SMD 1383400 -21.1136 -7.8256 -7.84401 0 0 -42.5204 PRESSURE: 1383400 -12036.2 50.5424 308.592 50.5424 -11397.2 18.2873 324.022 16.9071 -12929.6 GPRESSURE: 1383400 480.177 35.6283 78.0453 223.655 652.419 160.262 154.44 242.833 -1011.21 PRESSAVG: 1383400 478.884 36.288 45.7946 36.288 565.395 36.7119 57.6545 38.6365 -1060.09 GPRESSAVG: 1383400 478.006 25.6304 40.4309 34.1483 559.288 43.2132 56.0342 32.4728 -1049.33 ENERGY: 1383400 6404.6959 12179.0026 4994.6367 269.6740 -113615.1078 1278.7825 0.8882 0.0000 34975.0824 -53512.3455 306.4299 -88487.4279 -53330.3977 306.7220 -12121.0157 40.4605 456767.2800 -5.2693 -4.0121 SMD 1383500 -21.1534 -7.71182 -7.58644 0 0 -60.4856 PRESSURE: 1383500 -11193.9 -26.7685 209.181 -26.7685 -11095.5 51.0542 220.84 53.7364 -12621.3 GPRESSURE: 1383500 993.294 4.87215 38.5445 232.212 1101.21 148.8 310.982 213.463 -730.466 PRESSAVG: 1383500 567.143 -7.84138 78.409 -7.84138 447.227 54.0926 91.0776 54.1894 -1024.55 GPRESSAVG: 1383500 558.284 -1.0256 85.2906 -2.09824 445.627 53.9621 90.266 61.7693 -1029.29 ENERGY: 1383500 6421.2297 12268.3358 4995.0086 263.7393 -113614.4710 1255.7954 0.4875 0.0000 34874.1087 -53535.7660 305.5453 -88409.8746 -53355.3714 307.1034 -11636.8802 454.6792 456806.6402 -3.3930 -8.4579 SMD 1383600 -21.2778 -8.03894 -8.00296 0 0 -31.6157 PRESSURE: 1383600 -11835.3 177.071 198.72 177.071 -11731.5 -79.0809 209.778 -69.5053 -12724.5 GPRESSURE: 1383600 441.398 126.235 148.055 83.3607 725.347 -140.827 95.142 -97.8667 -860.794 PRESSAVG: 1383600 552.918 89.9808 95.8495 89.9808 430.098 59.659 106.119 65.8708 -1037.51 GPRESSAVG: 1383600 561.713 88.0416 107.125 88.2249 439.034 55.7821 93.6438 54.9758 -1039.71 ENERGY: 1383600 6388.5549 12102.3639 5049.3389 251.9224 -113728.9150 1249.1645 0.7839 0.0000 35167.8683 -53518.9183 308.1190 -88686.7866 -53332.9128 306.7430 -12097.1105 101.9837 456175.3593 -18.1647 -12.9870 SMD 1383700 -21.2848 -8.16606 -7.97731 0 0 -33.4671 PRESSURE: 1383700 -11546.6 25.8051 414.688 25.8051 -11792.2 -120.094 428.738 -115.712 -13301.5 GPRESSURE: 1383700 725.101 26.0847 261.111 186.057 520.719 -38.4 347.09 -39.2012 -1295.03 PRESSAVG: 1383700 534.188 180.236 65.4221 180.236 556.232 116.238 77.4245 125.772 -1069.56 GPRESSAVG: 1383700 532.75 177.412 59.0283 167.536 551.212 116.21 88.8833 135.545 -1064.03 ENERGY: 1383700 6428.0239 12218.3518 4991.9712 253.9750 -113506.9979 1243.8451 0.8709 0.0000 34822.1779 -53547.7821 305.0903 -88369.9600 -53368.0122 307.3336 -12213.4165 -16.4029 455486.2064 6.9548 6.6447 SMD 1383800 -21.2505 -7.86533 -7.85746 0 0 -41.8639 PRESSURE: 1383800 -11930.9 -77.0101 -51.5886 -77.0101 -11898 29.9051 -36.1416 38.3918 -13217.7 GPRESSURE: 1383800 815.035 86.3762 -6.55436 109.923 493.396 -43.6693 36.3352 -176.099 -1236.45 PRESSAVG: 1383800 676.46 64.2378 7.97356 64.2378 541.247 106.214 21.2202 112.127 -1123.37 GPRESSAVG: 1383800 677.051 69.0557 3.59075 67.6724 536.053 107.113 28.7583 110.32 -1127.43 ENERGY: 1383800 6345.4418 12296.4272 4998.2566 248.7158 -113631.8162 1213.6318 1.4157 0.0000 35028.1923 -53499.7351 306.8952 -88527.9273 -53319.1124 307.5748 -12348.8842 23.9944 456386.6411 31.4472 28.5589 SMD 1383900 -21.0712 -8.28978 -7.68221 0 0 -54.1096 PRESSURE: 1383900 -11963.7 316.798 -17.3483 316.798 -11883.3 278.2 4.34772 278.102 -13791.6 GPRESSURE: 1383900 780.919 518.465 -8.72715 339.297 531.531 13.8648 269.95 195.497 -1585.23 PRESSAVG: 1383900 631.139 35.5262 -68.3617 35.5262 522.614 9.15608 -50.7588 14.3664 -1287.16 GPRESSAVG: 1383900 632.354 39.0798 -63.7025 35.5551 525.67 16.6935 -48.5969 -2.12114 -1279.04 ENERGY: 1383900 6311.8571 12175.7212 5010.6522 270.8204 -113639.3988 1359.0949 1.2289 0.0000 35102.2704 -53407.7538 307.5443 -88510.0242 -53213.7716 307.9291 -12546.1929 -90.9278 456952.0413 -44.4691 -40.3388 SMD 1384000 -20.5329 -8.03354 -7.80567 0 0 -45.6013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1384000 -12031.3 -118.811 -311.495 -118.811 -11526.7 191.285 -291.428 181.69 -13401.9 GPRESSURE: 1384000 250.286 -18.6835 -184.469 133.692 383.37 172.284 -158.862 79.1498 -1162.95 PRESSAVG: 1384000 531.457 174.013 -19.5058 174.013 634.705 -33.2148 4.79775 -37.6759 -1072.9 GPRESSAVG: 1384000 515.03 167.819 -25.8751 171.691 632.177 -47.4623 -1.21532 -24.8977 -1072.05 TIMING: 1384000 CPU: 32195.3, 0.023411/step Wall: 32195.3, 0.023411/step, 30.0181 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1384000 6384.2728 12230.7299 5067.4960 261.4871 -113371.0392 1080.0041 1.1503 0.0000 35098.9336 -53246.9654 307.5150 -88345.8990 -53058.0723 308.4164 -12319.9840 -176.4324 456099.6797 31.0891 25.0525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1384000 WRITING COORDINATES TO DCD FILE AT STEP 1384000 WRITING COORDINATES TO RESTART FILE AT STEP 1384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1384000 FINISHED WRITING RESTART VELOCITIES SMD 1384100 -20.5364 -8.24305 -8.54955 0 -0 6.01348 PRESSURE: 1384100 -11637.9 106.18 197.231 106.18 -11540.5 47.0757 222.555 42.1861 -13370.8 GPRESSURE: 1384100 444.261 -1.06179 350.275 110.128 271.151 29.9727 301.444 -34.8033 -1253.82 PRESSAVG: 1384100 464.238 84.6023 -47.7911 84.6023 643.293 -4.70762 -25.4952 -14.7407 -1081.29 GPRESSAVG: 1384100 472.404 85.4812 -45.1163 90.4761 643.327 -2.438 -29.0932 -18.8743 -1082.1 ENERGY: 1384100 6279.1864 12200.1967 5115.3295 252.1972 -113454.7169 1258.1302 1.6506 0.0000 35145.4005 -53202.6258 307.9221 -88348.0263 -53017.1773 308.3803 -12183.0841 -179.4691 456177.5883 8.7480 11.2097 SMD 1384200 -20.2315 -8.39508 -8.25906 0 0 -14.2393 PRESSURE: 1384200 -11512.5 136.427 -39.7522 136.427 -11406.6 -119.257 -19.8147 -122.196 -12509.9 GPRESSURE: 1384200 872.4 6.73611 -54.8526 149.622 603.071 -105.453 24.8594 -143.47 -882.054 PRESSAVG: 1384200 545.687 112.588 -22.496 112.588 667.124 -23.8674 -2.32788 -29.5593 -1227.06 GPRESSAVG: 1384200 557.009 121.111 -14.9522 103.908 673.437 -22.4895 -1.47058 -34.4155 -1234.44 ENERGY: 1384200 6323.7109 12211.7344 5088.3606 259.1281 -113434.1121 1295.2288 1.4612 0.0000 35008.9242 -53245.5639 306.7264 -88254.4881 -53056.8252 307.2598 -11809.6406 197.8055 456217.3061 -4.7480 -1.3305 LDB: ============= START OF LOAD BALANCING ============== 32244.4 LDB: ============== END OF LOAD BALANCING =============== 32244.4 SMD 1384300 -20.0864 -8.26139 -7.75582 0 0 -49.2731 PRESSURE: 1384300 -11620.6 227.71 -30.9507 227.71 -11835.5 -111.495 -13.5434 -123.581 -13425 GPRESSURE: 1384300 651.631 93.9272 114.288 103.733 290.525 -179.634 65.4046 15.733 -1412.43 PRESSAVG: 1384300 575.66 108.702 -33.063 108.702 506.96 -74.7791 -12.7315 -81.5732 -1116.71 GPRESSAVG: 1384300 567.191 104.43 -36.0049 126.711 501.117 -70.8766 -16.5636 -79.3073 -1110.72 ENERGY: 1384300 6455.3569 12175.7538 5008.8715 257.5280 -113485.8481 1280.9922 0.8000 0.0000 35085.0773 -53221.4684 307.3936 -88306.5458 -53037.7966 308.0035 -12293.7038 -156.7571 456649.1490 -11.3642 -14.1369 LDB: ============= START OF LOAD BALANCING ============== 32246.7 LDB: TIME 32246.7 LOAD: AVG 1.54199 MAX 1.5839 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25868 LDB: TIME 32246.7 LOAD: AVG 1.54199 MAX 1.5839 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25868 LDB: ============== END OF LOAD BALANCING =============== 32246.7 SMD 1384400 -20.1633 -8.26038 -7.66999 0 0 -55.3058 PRESSURE: 1384400 -11875.6 334.741 97.4748 334.741 -11796.8 -166.76 116.319 -173.739 -12985.3 GPRESSURE: 1384400 664.289 333.316 38.1512 181.851 631.989 -123.163 -104.578 -108.77 -838.994 PRESSAVG: 1384400 598.435 138.726 -17.5711 138.726 533.359 -25.7513 0.17428 -33.4228 -1179.13 GPRESSAVG: 1384400 599.633 136.861 -19.1111 127.443 542.316 -34.1318 5.47403 -21.7607 -1182.06 ENERGY: 1384400 6373.6652 12120.4391 5026.9322 231.8559 -113189.3652 1107.3421 0.9331 0.0000 35048.7587 -53279.4388 307.0754 -88328.1975 -53091.2305 307.5822 -12219.2343 152.4279 456635.0170 -15.7785 -13.3698 SMD 1384500 -20.6366 -7.9061 -7.41945 0 0 -72.7828 PRESSURE: 1384500 -12007.2 -94.9508 60.6625 -94.9508 -12208.8 321.376 81.2959 321.902 -13211.8 GPRESSURE: 1384500 267.823 3.30621 3.00237 55.8541 175.305 -9.92586 137.874 118.341 -1209.68 PRESSAVG: 1384500 601.734 27.4265 53.8393 27.4265 495.159 -48.3538 71.8455 -51.9602 -1080.42 GPRESSAVG: 1384500 607.69 31.2053 52.0698 25.3674 487.391 -49.6391 78.5479 -47.5123 -1080.46 ENERGY: 1384500 6413.9923 12234.9396 5034.6127 240.7207 -112822.2785 901.0506 0.8588 0.0000 34799.7357 -53196.3681 304.8936 -87996.1038 -53017.9271 307.4429 -12475.9393 -255.5157 457297.4607 5.4909 4.8732 SMD 1384600 -20.8046 -7.82117 -7.69167 0 0 -53.9383 PRESSURE: 1384600 -11817 243.336 -22.2288 243.336 -11529.6 150.529 -11.2604 137.451 -13186 GPRESSURE: 1384600 659.419 225.93 37.5232 80.5984 902.339 0.977819 217.85 140.402 -1018.96 PRESSAVG: 1384600 488.881 84.8291 29.7394 84.8291 523.054 101.667 44.3308 94.8872 -1041.92 GPRESSAVG: 1384600 479.179 74.9668 38.5593 84.2679 519.803 116.076 43.608 93.4019 -1044.38 ENERGY: 1384600 6350.5473 12162.4584 4944.1128 245.1529 -113135.4394 1179.2741 1.3948 0.0000 35019.2628 -53233.2364 306.8170 -88252.4991 -53049.8775 306.8247 -12177.4955 180.9316 456954.1678 -9.9961 -15.1315 SMD 1384700 -20.5486 -8.04427 -7.92554 0 0 -37.7588 PRESSURE: 1384700 -11888.6 133.485 212.879 133.485 -11587.3 22.8529 232.372 6.26012 -12896.5 GPRESSURE: 1384700 563.982 45.9803 219.516 334.839 690.637 -25.8231 169.809 199.27 -799.26 PRESSAVG: 1384700 526.874 -22.3589 15.9526 -22.3589 574.096 -17.2353 31.5335 -31.4935 -1110.13 GPRESSAVG: 1384700 533.522 -12.0864 9.21451 -15.9836 570.455 -21.1137 22.3932 -41.5545 -1113.08 ENERGY: 1384700 6390.4076 12180.3596 5047.8000 228.7207 -113284.0765 1203.9883 1.3630 0.0000 35010.9669 -53220.4704 306.7443 -88231.4373 -53031.9671 307.4583 -12124.1524 151.7865 455994.7209 -3.0534 -3.0335 SMD 1384800 -20.939 -7.83154 -7.69626 0 0 -53.7588 PRESSURE: 1384800 -11855.7 76.927 15.1495 76.927 -11194.9 -294.987 21.977 -307.811 -13519.6 GPRESSURE: 1384800 336.589 66.8666 152.972 -67.4007 544.965 -78.2078 235.216 -9.99409 -1545.01 PRESSAVG: 1384800 615.706 23.6387 13.7627 23.6387 663.462 -76.1384 30.8782 -93.3459 -1216.12 GPRESSAVG: 1384800 614.889 22.5927 5.21296 19.5894 664.062 -78.7761 26.1157 -94.374 -1215.41 ENERGY: 1384800 6353.6470 12181.2480 5001.7576 257.2966 -113308.0766 1267.7380 0.9303 0.0000 34996.0259 -53249.4331 306.6134 -88245.4590 -53067.5519 307.8017 -12190.0473 -221.1517 456050.6128 21.0148 21.1788 SMD 1384900 -21.3223 -7.19378 -7.72809 0 0 -51.6169 PRESSURE: 1384900 -11208.5 -258.063 -165.972 -258.063 -11300.6 -250.13 -156.506 -265.879 -13019.2 GPRESSURE: 1384900 1012.52 -239.308 -25.7777 -228.812 689.718 79.0443 121.016 -105.355 -1068.41 PRESSAVG: 1384900 646.034 -92.7618 -60.9949 -92.7618 676.184 -42.5191 -53.0497 -56.8324 -1321.9 GPRESSAVG: 1384900 646.898 -101.703 -56.6293 -89.1763 682.177 -37.1052 -44.4118 -49.3569 -1324.94 ENERGY: 1384900 6378.0692 12175.0522 4999.4594 252.2878 -113540.0683 1321.5911 1.3047 0.0000 35210.3779 -53201.9260 308.4914 -88412.3039 -53023.5940 307.7372 -11842.7994 211.2761 455296.8559 0.1064 1.3770 SMD 1385000 -21.3743 -7.22254 -7.71694 0 0 -52.461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1385000 -11254.1 -48.5112 374.277 -48.5112 -10944.1 187.288 387.784 183.395 -13032.8 GPRESSURE: 1385000 776.385 -178.478 389.527 91.7315 766.986 141.612 266.819 27.2018 -1208.12 PRESSAVG: 1385000 597.97 12.4139 12.0246 12.4139 662.299 130.791 24.4626 118.127 -1303.49 GPRESSAVG: 1385000 598.505 19.9486 17.5482 3.07462 661.249 129.868 6.58144 104.497 -1295.72 TIMING: 1385000 CPU: 32218.5, 0.0232575/step Wall: 32218.5, 0.0232575/step, 29.8149 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1385000 6329.5228 12218.2120 5041.5772 248.3236 -113266.6560 1303.3104 0.9053 0.0000 34908.2088 -53216.5959 305.8440 -88124.8047 -53038.6493 307.8642 -11743.6267 111.7506 456325.5039 -14.4057 -11.9880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1385000 WRITING COORDINATES TO DCD FILE AT STEP 1385000 WRITING COORDINATES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART VELOCITIES SMD 1385100 -21.1157 -7.11227 -8.43378 0 0 -2.72488 PRESSURE: 1385100 -11543.5 -192.679 199.01 -192.679 -11230.2 301.569 211.321 301.211 -13293.4 GPRESSURE: 1385100 637.759 94.9077 139.498 20.3268 996.785 171.193 153.041 92.0078 -1174.21 PRESSAVG: 1385100 674.308 -17.2024 27.9612 -17.2024 735.93 76.0239 44.5402 73.8207 -1294.43 GPRESSAVG: 1385100 677.598 -18.9618 21.4521 -11.6057 741.357 70.9167 56.7013 74.045 -1292.6 ENERGY: 1385100 6305.9385 12141.3825 5010.0156 263.0999 -113362.6591 1188.3089 0.6392 0.0000 35241.5862 -53211.6884 308.7649 -88453.2746 -53022.7742 307.7034 -12022.3710 153.4437 456565.8364 38.6016 42.1200 SMD 1385200 -20.9447 -7.32975 -8.15876 0 0 -21.9024 PRESSURE: 1385200 -11374 -1.61124 -95.9953 -1.61124 -11646 191.219 -83.4092 187.203 -13562.5 GPRESSURE: 1385200 729.05 70.6912 -86.5767 58.3386 805.933 243.746 -181.683 -97.9929 -1239.72 PRESSAVG: 1385200 636.797 -51.3209 -0.48229 -51.3209 579.274 40.2596 12.103 37.2699 -1252.54 GPRESSAVG: 1385200 632.446 -60.472 4.87609 -39.7076 577.769 36.2249 10.8225 42.3609 -1250.3 ENERGY: 1385200 6338.6135 12208.5402 5035.5549 272.2348 -113129.7954 1109.3515 0.5247 0.0000 35011.7134 -53153.2625 306.7509 -88164.9758 -52964.8718 307.3014 -12194.1819 98.4199 456924.0741 -12.1554 -13.3626 SMD 1385300 -20.651 -7.43577 -8.00365 0 0 -32.7491 PRESSURE: 1385300 -11292.5 -81.274 9.3217 -81.274 -11247.3 -57.7355 10.0795 -64.5424 -13582.5 GPRESSURE: 1385300 1300.32 -98.468 32.3382 -83.3664 1148.04 119.47 -48.9383 -67.3809 -1181.55 PRESSAVG: 1385300 619.919 37.6559 -0.70283 37.6559 594.108 23.3533 7.64579 18.0882 -1200.87 GPRESSAVG: 1385300 623.85 45.0227 -2.31728 27.2754 595.132 31.0023 -0.222746 22.9386 -1203.17 ENERGY: 1385300 6288.6690 12244.7575 5100.4610 250.1233 -113603.7149 1506.5996 0.9528 0.0000 35081.1044 -53131.0473 307.3588 -88212.1517 -52948.8860 308.2836 -12040.7818 422.2685 456177.4605 4.3871 5.2697 SMD 1385400 -20.0704 -7.62051 -7.91446 0 0 -39.0152 PRESSURE: 1385400 -11522.8 290.965 3.61153 290.965 -11692.7 215.181 1.17158 203.474 -13264.2 GPRESSURE: 1385400 1151.4 -38.8787 -253.652 112.882 569.619 100.416 -135.115 102.044 -938.939 PRESSAVG: 1385400 788.645 71.7695 -50.431 71.7695 569.958 -22.8297 -54.5649 -31.3432 -1293.78 GPRESSAVG: 1385400 783.059 70.6383 -57.1221 66.8855 566.936 -23.677 -36.8561 -36.0588 -1295.91 ENERGY: 1385400 6346.4052 12195.8089 5060.6529 248.3387 -113692.6108 1424.5578 1.2457 0.0000 35342.3706 -53073.2310 309.6479 -88415.6017 -52891.0486 308.9167 -12159.9105 260.6921 455208.9575 21.6075 18.0281 SMD 1385500 -20.2534 -7.63833 -7.90047 0 0 -40.0566 PRESSURE: 1385500 -11557.3 387.219 -67.4997 387.219 -11736.1 -191.732 -67.8128 -216.934 -13642.7 GPRESSURE: 1385500 726.938 48.3268 -176.989 -23.8096 410.424 -137.383 -33.043 -318.514 -1539.18 PRESSAVG: 1385500 700.007 72.1843 -102.471 72.1843 612.124 -44.4473 -101.826 -60.1792 -1197.13 GPRESSAVG: 1385500 688.022 62.2273 -86.9927 73.6864 616.23 -48.3182 -114.543 -61.8234 -1198.89 ENERGY: 1385500 6278.9320 12218.4837 5087.0632 250.4401 -113238.1504 1110.5791 2.0233 0.0000 35321.1114 -52969.5175 309.4616 -88290.6289 -52787.8735 308.9203 -12312.0311 -133.9410 455818.3080 38.3343 35.1192 SMD 1385600 -19.6876 -8.20287 -8.07926 0 0 -27.7039 PRESSURE: 1385600 -11540.1 95.8324 196.68 95.8324 -11578.2 -96.2769 198.871 -126.138 -13498.2 GPRESSURE: 1385600 614.723 134.937 -13.0201 -66.4064 553.05 -79.3257 26.6313 99.3606 -1441.14 PRESSAVG: 1385600 696.957 75.7465 -7.23803 75.7465 608.687 -54.7157 -6.50605 -82.4018 -1258.56 GPRESSAVG: 1385600 708.249 85.6889 -18.1599 76.5891 597.176 -43.8876 4.25778 -83.6001 -1258.67 ENERGY: 1385600 6343.1185 12151.0068 5073.2424 253.9194 -113299.9084 1239.1948 2.4890 0.0000 35223.7587 -53013.1789 308.6087 -88236.9376 -52826.5982 308.9573 -12205.5142 -91.1241 455522.6039 15.6950 15.5840 SMD 1385700 -20.1135 -8.2311 -8.00735 0 0 -32.7698 PRESSURE: 1385700 -10817.6 177.864 405.73 177.864 -10743 35.9826 405.312 18.9765 -12978.8 GPRESSURE: 1385700 1293.66 34.8338 95.0886 106.557 1505.54 94.5931 110.466 -19.5022 -766.326 PRESSAVG: 1385700 611.633 30.8399 161.515 30.8399 518.238 86.9785 162.552 62.3279 -1178.15 GPRESSAVG: 1385700 618.559 27.9484 151.725 23.8203 525.676 72.9192 167.279 69.7679 -1183.5 ENERGY: 1385700 6263.5913 12209.0525 5007.5198 246.1212 -113801.1340 1519.6489 1.9397 0.0000 35522.0117 -53031.2489 311.2218 -88553.2606 -52842.1046 309.2048 -11513.1453 677.6243 454335.1286 -16.0932 -13.0874 SMD 1385800 -20.6249 -8.17154 -7.9897 0 0 -34.0657 PRESSURE: 1385800 -11553.1 98.4912 149.314 98.4912 -12033.7 -124.33 148.207 -137.154 -13558.8 GPRESSURE: 1385800 380.908 20.6594 49.4658 -61.0345 299.975 -1.03838 204.929 -128.361 -1613.64 PRESSAVG: 1385800 670.609 -18.8482 117.028 -18.8482 502.052 25.5161 117.208 10.1018 -1258.82 GPRESSAVG: 1385800 663.417 -16.5624 128.778 4.94505 491.862 27.6367 98.9087 -1.83344 -1253.95 ENERGY: 1385800 6369.0957 12125.8755 5001.4163 248.1985 -112917.9501 1056.0137 0.6658 0.0000 35070.0068 -53046.6778 307.2616 -88116.6846 -52861.5094 308.8586 -12381.8624 -310.9183 457002.9291 -28.7200 -32.8900 SMD 1385900 -21.2145 -7.6833 -7.80106 0 0 -47.2415 PRESSURE: 1385900 -11322.6 292.088 340.923 292.088 -11903.7 -229.612 342.532 -244.022 -13282.9 GPRESSURE: 1385900 880.545 210.934 297.366 174.57 470.476 -24.3135 288.967 -51.3114 -1379.09 PRESSAVG: 1385900 593.045 64.125 195.685 64.125 576.321 27.9438 197.507 13.6367 -1174.53 GPRESSAVG: 1385900 597.261 66.3032 194.83 45.1067 588.112 29.5749 202.334 11.0994 -1180.35 ENERGY: 1385900 6332.2704 12247.0171 5047.2357 257.4043 -113219.6992 1297.4317 0.7054 0.0000 34985.2270 -53052.4074 306.5188 -88037.6344 -52875.8376 307.7857 -12169.7193 -9.3580 456449.0607 -1.7225 1.6744 SMD 1386000 -21.312 -7.48783 -7.57612 0 0 -62.9398 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1386000 -11168.6 -188.018 381.022 -188.018 -11141.2 59.194 384.03 58.589 -13257.2 GPRESSURE: 1386000 967.555 -135.183 277.042 -165.511 907.247 34.3855 258.164 -15.4147 -1019.16 PRESSAVG: 1386000 702.963 -101.309 185.987 -101.309 537.413 -36.0916 185.516 -42.6125 -1263.92 GPRESSAVG: 1386000 704.59 -103.287 184.964 -97.4529 534.456 -33.3985 188.853 -33.4214 -1259.35 TIMING: 1386000 CPU: 32241.8, 0.0233029/step Wall: 32241.8, 0.0233029/step, 29.8665 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1386000 6279.0727 12151.4812 5017.9653 250.6908 -113181.8244 1220.6257 0.3305 0.0000 35242.7707 -53018.8875 308.7752 -88261.6582 -52838.9427 308.7817 -11855.6708 285.2128 456366.8432 -7.8489 -6.7695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1386000 WRITING COORDINATES TO DCD FILE AT STEP 1386000 WRITING COORDINATES TO RESTART FILE AT STEP 1386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1386000 FINISHED WRITING RESTART VELOCITIES SMD 1386100 -20.9437 -8.22728 -7.19181 0 0 -89.7105 PRESSURE: 1386100 -11165.5 -267.739 334.153 -267.739 -11022.6 -259.386 343.804 -259.977 -13691 GPRESSURE: 1386100 911.084 -267.482 321.202 -246.172 880.606 -219.952 276.458 -251.555 -1494.49 PRESSAVG: 1386100 674.987 -109.152 241.402 -109.152 606.766 -8.16683 249.164 -10.5914 -1311.01 GPRESSAVG: 1386100 671.424 -110.693 241.658 -110.125 603.249 -1.52382 239.698 -15.6914 -1315.24 ENERGY: 1386100 6315.7031 12178.3430 5009.5818 256.0195 -113141.1787 1251.2436 0.1817 0.0000 35080.0638 -53050.0423 307.3497 -88130.1061 -52864.3331 308.8360 -11959.6851 99.0664 457241.7564 -9.7527 -13.5211 SMD 1386200 -21.1741 -8.12809 -7.40489 0 0 -74.9754 PRESSURE: 1386200 -11560.7 9.32093 22.4809 9.32093 -11608.6 219.02 46.0217 214.559 -13501.8 GPRESSURE: 1386200 574.081 160.261 -8.6376 -29.9637 594.3 -189.521 80.2153 136.489 -1551.51 PRESSAVG: 1386200 657.404 52.3279 163.734 52.3279 697.299 7.65748 179.108 2.88995 -1324.06 GPRESSAVG: 1386200 658.454 63.2662 150.995 57.7773 699.622 0.835106 186.366 8.11048 -1321.72 ENERGY: 1386200 6294.2890 12097.4531 5058.6360 260.0997 -113376.1706 1344.1087 0.9856 0.0000 35220.2134 -53100.3852 308.5776 -88320.5986 -52915.3336 309.2273 -12223.7024 -127.7113 457732.4472 10.2134 12.1183 SMD 1386300 -21.3039 -7.48851 -7.41634 0 0 -74.2492 PRESSURE: 1386300 -11439.5 467.755 381.652 467.755 -11370.1 86.9807 404.184 81.4913 -13824.5 GPRESSURE: 1386300 960.253 314.205 204.545 98.8419 699.378 -11.2261 144.792 23.3326 -1627.81 PRESSAVG: 1386300 778.285 -63.5944 80.3389 -63.5944 544.176 0.211986 103.849 -3.76453 -1295.06 GPRESSAVG: 1386300 779.399 -64.1909 87.1289 -59.8825 550.047 11.434 97.5836 -6.02606 -1295.26 ENERGY: 1386300 6427.0504 12256.5581 5071.6601 234.1311 -113333.3410 1358.9842 0.9519 0.0000 34880.4643 -53103.5408 305.6009 -87984.0051 -52921.0144 307.9339 -12211.3590 10.6073 456630.7836 9.1323 11.3971 SMD 1386400 -21.2943 -8.10079 -7.72893 0 0 -52.6006 PRESSURE: 1386400 -11389.6 114.519 574.382 114.519 -12083.8 -76.975 589.282 -85.8955 -14082.2 GPRESSURE: 1386400 1158.56 189.637 316.877 205.946 215.052 -219.968 303.729 -23.6596 -1428.28 PRESSAVG: 1386400 730.284 219.839 137.867 219.839 583.378 -40.1136 155.182 -46.2745 -1365.19 GPRESSAVG: 1386400 732.699 207.139 137.8 207.76 575.177 -43.406 164.372 -44.3288 -1367.75 ENERGY: 1386400 6336.8657 12107.1884 5009.8692 265.7246 -113310.5495 1198.3813 1.1461 0.0000 35170.0197 -53221.3544 308.1378 -88391.3741 -53042.6002 308.5223 -12518.5269 -18.2222 456055.3484 -17.1763 -19.9568 SMD 1386500 -20.601 -8.3786 -8.06071 0 0 -29.6183 PRESSURE: 1386500 -11940.4 61.1245 392.113 61.1245 -11883.8 204.01 403.777 200.524 -12887.3 GPRESSURE: 1386500 641.285 97.277 49.358 90.6118 412.555 67.8461 362.707 186.501 -761.113 PRESSAVG: 1386500 758.541 6.76484 142.392 6.76484 545.727 10.55 159.866 2.00747 -1337.7 GPRESSAVG: 1386500 757.585 16.4032 144.363 17.0832 549.34 -4.96267 161.438 10.3787 -1332.11 ENERGY: 1386500 6221.9056 12146.6069 5056.0118 253.6666 -113554.6859 1398.6506 1.6746 0.0000 35236.1838 -53239.9860 308.7175 -88476.1697 -53048.9509 308.5127 -12237.1470 97.5758 455534.1050 -11.1448 -8.3937 SMD 1386600 -20.5933 -8.28422 -7.72231 0 0 -53.1994 PRESSURE: 1386600 -11286.9 43.7458 150.617 43.7458 -11387 260.487 184.3 259.179 -14020.2 GPRESSURE: 1386600 623.148 0.621644 340.04 26.3295 533.428 184.321 221.854 168.131 -1745.3 PRESSAVG: 1386600 631.194 105.446 77.552 105.446 604.35 -59.6671 100.135 -60.6588 -1228.53 GPRESSAVG: 1386600 620.027 101.18 82.3503 96.909 604.785 -50.9821 101.418 -58.9996 -1223.57 ENERGY: 1386600 6297.9905 12065.5544 5012.9422 244.8220 -113345.8965 1302.0316 2.7795 0.0000 35159.0677 -53260.7085 308.0419 -88419.7762 -53070.4485 308.4675 -12231.3839 -196.2430 456540.5637 2.3393 0.4141 SMD 1386700 -20.6312 -8.04992 -7.32109 0 0 -81.1449 PRESSURE: 1386700 -11136.9 -9.72152 215.524 -9.72152 -11450.5 151.798 245.769 152.302 -13260.3 GPRESSURE: 1386700 944.158 -62.8215 191.069 63.421 654.473 39.3052 36.3023 -72.1323 -1007.43 PRESSAVG: 1386700 744.064 45.9087 84.7732 45.9087 497.449 60.1 115.961 61.3188 -1259.97 GPRESSAVG: 1386700 746.62 35.1648 95.027 49.4529 505.359 66.3843 102.582 46.8652 -1265.07 ENERGY: 1386700 6265.3259 12086.4141 5007.3444 258.4586 -113570.6940 1478.6407 1.8267 0.0000 35228.8582 -53243.8254 308.6533 -88472.6836 -53057.6951 308.2690 -11949.2186 197.0688 455328.6150 -6.1521 -4.3643 SMD 1386800 -21.2283 -7.98796 -7.06868 0 0 -98.7521 PRESSURE: 1386800 -11200.5 50.7943 285.135 50.7943 -11213.4 303.357 318.025 292.833 -13460.4 GPRESSURE: 1386800 1053.96 98.3421 188.584 3.34368 767.154 253.767 239.321 -136.707 -1296.92 PRESSAVG: 1386800 789.147 179.965 26.8145 179.965 591.646 -5.79823 60.1279 -9.42856 -1311.18 GPRESSAVG: 1386800 795.849 188.833 17.3661 182.197 578.901 0.0664908 68.3323 -5.76468 -1298.32 ENERGY: 1386800 6325.6346 12179.4982 5040.2524 243.7820 -113632.9910 1555.7161 2.5270 0.0000 35088.8616 -53196.7192 307.4268 -88285.5808 -53016.1137 307.8507 -11958.0978 174.7333 456235.3887 23.2050 25.4758 SMD 1386900 -20.9891 -8.14521 -7.01808 0 0 -102.337 PRESSURE: 1386900 -11490.9 -46.8057 72.3436 -46.8057 -11518.4 367.676 104.042 353.707 -13237.8 GPRESSURE: 1386900 863.147 -35.8712 -42.5641 -2.41977 780.771 173.096 38.7582 194.318 -1013.35 PRESSAVG: 1386900 647.768 11.533 89.5423 11.533 576.014 35.9282 120.642 24.3064 -1285 GPRESSAVG: 1386900 648.325 25.3757 83.5866 9.03104 588.014 28.7409 123.679 18.475 -1292.76 ENERGY: 1386900 6225.3852 12317.4635 5004.3114 246.1699 -113381.9798 1263.4559 2.2629 0.0000 35191.0000 -53131.9311 308.3217 -88322.9311 -52946.3339 307.6533 -12082.3463 210.1885 455762.9681 -20.4070 -18.8058 SMD 1387000 -20.9816 -8.15718 -6.9745 0 0 -105.435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1387000 -12449.6 215.36 -38.7932 215.36 -11662.5 -43.8085 -10.8907 -52.0167 -14018.5 GPRESSURE: 1387000 141.2 201.063 -32.2118 53.5574 503.434 -11.3785 -97.818 -140.495 -1870.87 PRESSAVG: 1387000 559.174 32.727 158.656 32.727 675.241 91.7618 188.996 80.9945 -1244.63 GPRESSAVG: 1387000 565.749 18.5477 163.666 34.2891 669.327 87.8305 198.432 86.5884 -1250.79 TIMING: 1387000 CPU: 32265, 0.0231643/step Wall: 32265, 0.0231643/step, 29.6825 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1387000 6279.9215 12194.0045 5007.0874 263.5842 -113258.4796 1121.6685 2.2633 0.0000 35313.7212 -53076.2290 309.3969 -88389.9502 -52889.3403 308.4401 -12710.1975 -408.7443 456564.9957 -3.4045 -5.2389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1387000 WRITING COORDINATES TO DCD FILE AT STEP 1387000 WRITING COORDINATES TO RESTART FILE AT STEP 1387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1387000 FINISHED WRITING RESTART VELOCITIES SMD 1387100 -20.8949 -8.0282 -7.25899 0 0 -85.7377 PRESSURE: 1387100 -12703.7 -303.944 -50.8259 -303.944 -12047.8 374.788 -21.0946 369.012 -14046.1 GPRESSURE: 1387100 -8.62669 -75.7707 20.6836 -85.155 195.291 396.352 -9.75081 345.971 -1584.51 PRESSAVG: 1387100 666.466 16.0654 -25.3056 16.0654 643.601 54.2701 4.42224 50.2928 -1274.26 GPRESSAVG: 1387100 657.298 16.4049 -23.5077 17.2698 645.293 59.9994 -9.81368 47.6635 -1278.21 ENERGY: 1387100 6348.3322 12201.5541 5041.9421 247.7539 -113029.6617 820.8526 3.2298 0.0000 35267.1706 -53098.8264 308.9890 -88365.9971 -52916.5096 308.7104 -12932.5284 -465.9482 456114.1442 11.9361 8.1277 SMD 1387200 -20.7795 -8.28165 -7.67796 0 0 -56.6975 PRESSURE: 1387200 -12078.5 261.239 117.326 261.239 -11795.3 -181.368 140.691 -190.895 -13436.7 GPRESSURE: 1387200 414.215 217.533 117.515 -2.3296 803.609 -171.192 210.166 -15.2368 -1037.61 PRESSAVG: 1387200 570.357 174.003 119.342 174.003 654.009 29.9609 144.541 21.986 -1272.82 GPRESSAVG: 1387200 556.33 170.292 123.117 174.435 659.603 31.9579 148.094 22.0116 -1273.99 ENERGY: 1387200 6326.0964 12283.3674 5018.0202 255.3107 -113179.3561 1053.4645 2.8020 0.0000 35174.6042 -53065.6908 308.1780 -88240.2950 -52887.5234 308.7973 -12436.8317 60.0729 455740.8752 -16.1518 -19.3516 SMD 1387300 -20.6211 -8.06162 -7.74552 0 0 -52.0732 PRESSURE: 1387300 -11726.8 214.555 259.644 214.555 -11483.9 110.385 280.116 97.1115 -13295 GPRESSURE: 1387300 593.871 -145.771 372.286 -2.17069 510.24 129.05 199.602 171.633 -1093.68 PRESSAVG: 1387300 508.478 63.8827 52.808 63.8827 628.593 -7.52629 69.901 -20.0069 -1160.82 GPRESSAVG: 1387300 518.945 64.6354 46.8917 53.9104 608.496 -34.9148 81.2044 -6.6245 -1159.71 ENERGY: 1387300 6303.5244 12171.6555 5036.6215 247.0639 -113055.5826 895.6155 1.4618 0.0000 35370.2685 -53029.3713 309.8923 -88399.6398 -52847.8405 308.6862 -12168.5863 3.4770 455676.6825 -7.9168 -10.7546 SMD 1387400 -20.8226 -7.64781 -7.75059 0 0 -51.7903 PRESSURE: 1387400 -10796.5 94.3377 145.423 94.3377 -11366.8 -5.57997 169.079 -2.34382 -13160.2 GPRESSURE: 1387400 980.345 7.67771 104.45 229.249 590.256 -118.762 43.5666 -155.593 -1041.4 PRESSAVG: 1387400 595.777 120.813 45.1904 120.813 609.392 125.041 64.0952 120.323 -1224.59 GPRESSAVG: 1387400 596.978 123.474 53.599 134.208 614.206 142.828 52.0605 100.05 -1221.8 ENERGY: 1387400 6277.2948 12240.5351 5101.1771 253.6035 -113209.1480 1135.7800 1.2146 0.0000 35208.9610 -52990.5820 308.4790 -88199.5430 -52807.2892 309.2163 -11774.4834 176.4004 456306.1951 -6.4728 -3.5396 SMD 1387500 -21.0742 -8.03306 -7.32945 0 0 -81.1204 PRESSURE: 1387500 -11302.9 9.81685 -10.2255 9.81685 -11431.1 -66.3671 11.3713 -53.0776 -13408.6 GPRESSURE: 1387500 751.101 -39.4764 48.2216 125.099 472.268 -300.3 88.3286 -49.7193 -1213.99 PRESSAVG: 1387500 562.035 34.4747 44.2691 34.4747 646.392 42.0976 66.8477 49.5663 -1341.01 GPRESSAVG: 1387500 566.379 22.3801 33.4798 37.3927 650.796 40.9599 67.7335 61.5377 -1332.41 ENERGY: 1387500 6298.4153 12285.4080 4987.4757 262.8689 -113386.1559 1091.8701 1.3444 0.0000 35402.6065 -53056.1672 310.1756 -88458.7736 -52870.5378 309.4237 -12047.5228 3.1251 456687.1424 -44.1935 -38.4118 SMD 1387600 -20.9985 -8.37075 -6.93648 0 0 -108.493 PRESSURE: 1387600 -11870.7 495.685 19.8068 495.685 -11422.3 157.385 48.1382 161.412 -13528.1 GPRESSURE: 1387600 297.912 414.068 -161.767 398.157 445.077 -64.9819 -20.0867 127.685 -1458.33 PRESSAVG: 1387600 784.266 18.5347 60.219 18.5347 590.448 33.2521 82.0544 41.6193 -1309.81 GPRESSAVG: 1387600 787.523 44.6238 66.6898 8.47418 593.528 41.3159 80.6069 43.3048 -1313.75 ENERGY: 1387600 6375.0975 12220.6691 5026.2549 224.2796 -113140.4440 976.9485 2.3424 0.0000 35202.0412 -53112.8109 308.4184 -88314.8520 -52928.6462 309.0092 -12273.7086 -238.4471 457004.7051 21.6350 22.4330 SMD 1387700 -20.8641 -8.54544 -7.20378 0 0 -89.9909 PRESSURE: 1387700 -11892.8 -208.695 52.4769 -208.695 -11253.1 380.637 80.9187 378.289 -13752.2 GPRESSURE: 1387700 647.459 -202.499 -164.396 -200.427 748.723 344.934 117.814 233.991 -1298.08 PRESSAVG: 1387700 675.653 34.3378 16.4303 34.3378 597.965 147.68 46.138 147.333 -1309.09 GPRESSAVG: 1387700 668.646 9.96855 16.8057 42.0898 599.977 144.228 49.997 135.842 -1303.52 ENERGY: 1387700 6380.9832 12205.9634 5009.7173 235.2147 -113317.6692 1222.9318 2.9646 0.0000 35060.7936 -53199.1006 307.1809 -88259.8941 -53009.6630 308.9531 -12299.3550 32.7023 456606.1774 -11.8233 -11.6312 SMD 1387800 -20.6352 -7.96737 -7.93079 0 0 -39.5479 PRESSURE: 1387800 -11788.6 -243.133 109.402 -243.133 -12131.8 -81.8261 131.686 -80.6533 -14048.6 GPRESSURE: 1387800 576.335 -68.5482 10.1871 -46.3374 206.366 124.289 122.4 20.9521 -1693.99 PRESSAVG: 1387800 634.841 68.5424 185.153 68.5424 598.379 142.248 208.685 143.012 -1285.36 GPRESSAVG: 1387800 640.914 75.544 184.106 58.0556 588.605 143.658 203.835 164.751 -1295.35 ENERGY: 1387800 6288.8754 12264.0255 4997.8194 249.5470 -113227.8359 1047.5206 1.3341 0.0000 35203.5224 -53175.1915 308.4314 -88378.7138 -52982.2509 308.0373 -12656.3292 -303.7639 456158.5486 -17.3811 -21.9443 SMD 1387900 -20.9013 -8.36663 -7.5718 0 0 -64.5598 PRESSURE: 1387900 -11333.3 67.9311 168.382 67.9311 -11524.2 184.815 190.091 184.803 -13520.6 GPRESSURE: 1387900 1028.29 139.532 104.731 74.4045 915.225 91.1129 155.544 26.1727 -1319.42 PRESSAVG: 1387900 756.209 41.7018 54.6041 41.7018 556.511 48.5448 81.5509 48.0635 -1295.18 GPRESSAVG: 1387900 742.973 41.5106 50.644 52.6171 563.579 60.1137 76.7579 42.6864 -1294.42 ENERGY: 1387900 6376.4905 12254.3173 5013.6481 247.5364 -113679.2789 1332.2957 1.1272 0.0000 35306.1326 -53147.7311 309.3304 -88453.8637 -52965.7506 308.8093 -12126.0369 208.0330 454735.6271 5.8451 4.0441 SMD 1388000 -20.7398 -8.11563 -7.43813 0 0 -73.9164 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1388000 -11681.3 38.9405 306.065 38.9405 -11642 10.8351 342.174 16.1777 -13803.5 GPRESSURE: 1388000 426.498 -49.279 -29.9194 37.7139 491.173 -59.6898 -2.09775 -62.3368 -1607.83 PRESSAVG: 1388000 772.201 49.5118 0.660891 49.5118 661.809 108.451 29.5916 109.951 -1348.47 GPRESSAVG: 1388000 778.242 57.4045 11.0196 50.8329 665.431 102.578 32.9156 105.328 -1354.92 TIMING: 1388000 CPU: 32288.2, 0.0232555/step Wall: 32288.2, 0.0232555/step, 29.7929 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1388000 6403.8722 12241.8483 5039.1525 243.4698 -113104.3058 1055.6344 2.7635 0.0000 35003.1914 -53114.3737 306.6762 -88117.5651 -52929.7962 308.7822 -12375.5956 -230.0542 455854.1181 28.5147 29.5834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1388000 WRITING COORDINATES TO DCD FILE AT STEP 1388000 WRITING COORDINATES TO RESTART FILE AT STEP 1388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1388000 FINISHED WRITING RESTART VELOCITIES SMD 1388100 -20.5299 -8.21867 -7.31248 0 0 -82.7162 PRESSURE: 1388100 -10834.5 -167.477 329.613 -167.477 -11756.1 37.9504 354.297 40.5111 -13458.7 GPRESSURE: 1388100 935.716 -77.8801 75.3465 42.0033 296.956 30.0555 77.1544 -11.2746 -1221.71 PRESSAVG: 1388100 720.705 122.005 134.591 122.005 576.256 33.3932 167.89 36.5129 -1339.88 GPRESSAVG: 1388100 721.744 116.095 117.146 110.655 578.095 33.2483 163.386 38.3194 -1330.44 ENERGY: 1388100 6315.8929 12203.8482 5044.5223 255.4185 -113199.1265 1047.4567 1.8425 0.0000 35211.6655 -53118.4800 308.5027 -88330.1455 -52935.3599 308.9359 -12016.4362 3.6535 455231.3284 -14.3076 -10.2001 SMD 1388200 -20.8229 -7.81536 -7.50562 0 0 -69.3661 PRESSURE: 1388200 -11046 -339.15 -131.048 -339.15 -12185.9 101.717 -121.464 111.857 -13792.8 GPRESSURE: 1388200 472.629 -105.824 37.1968 -69.6304 227.641 285.327 -204.344 44.0226 -1810.45 PRESSAVG: 1388200 765.679 44.3125 27.2788 44.3125 469.874 -19.8919 41.9785 -11.4262 -1247.38 GPRESSAVG: 1388200 767.441 44.9543 36.2593 45.9692 472.246 -25.8298 39.6676 -16.4424 -1252.34 ENERGY: 1388200 6347.5476 12184.2761 5013.0048 248.1442 -113268.2636 1136.4920 0.5752 0.0000 35188.3294 -53149.8943 308.2983 -88338.2237 -52963.6544 308.7443 -12341.5525 -370.0585 455634.5799 -3.9406 -4.2190 LDB: ============= START OF LOAD BALANCING ============== 32337.4 LDB: ============== END OF LOAD BALANCING =============== 32337.4 SMD 1388300 -20.808 -7.66969 -7.28475 0 0 -84.782 PRESSURE: 1388300 -11496.8 255.958 -92.876 255.958 -11778.7 136.961 -90.4704 144.162 -13375.6 GPRESSURE: 1388300 521.58 394.871 47.8165 331.156 683.558 51.8457 58.3332 88.1616 -1315.67 PRESSAVG: 1388300 759.109 148.733 41.3874 148.733 488.005 0.311846 47.8621 7.36905 -1299.95 GPRESSAVG: 1388300 749.528 144.989 38.6469 144.832 489.573 2.11026 51.8088 15.2515 -1298.94 ENERGY: 1388300 6243.3990 12093.0030 5032.4693 257.3014 -113346.8363 1309.2021 1.1334 0.0000 35295.3987 -53114.9294 309.2363 -88410.3281 -52918.8929 308.6945 -12217.0271 -36.8427 455909.5858 -17.6103 -19.9452 LDB: ============= START OF LOAD BALANCING ============== 32339.7 LDB: TIME 32339.7 LOAD: AVG 1.53543 MAX 1.60593 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25355 LDB: TIME 32339.7 LOAD: AVG 1.53543 MAX 1.60593 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25355 LDB: ============== END OF LOAD BALANCING =============== 32339.7 SMD 1388400 -21.0383 -7.56191 -7.42859 0 0 -74.8577 PRESSURE: 1388400 -11210.3 -208.027 370.204 -208.027 -11193.5 -126.738 377.349 -127.244 -13053.7 GPRESSURE: 1388400 935.785 -18.3258 376.149 -106.149 656.375 -91.969 339.577 67.3143 -707.186 PRESSAVG: 1388400 655.97 109.872 39.2878 109.872 501.262 55.054 47.9519 56.8537 -1308.37 GPRESSAVG: 1388400 667.746 103.747 38.264 116.096 491.521 52.0406 51.5338 49.5311 -1296.48 ENERGY: 1388400 6286.2641 12210.5069 5086.0650 244.3951 -113055.2268 1194.7172 1.5892 0.0000 34951.8677 -53079.8216 306.2265 -88031.6893 -52896.3125 308.2555 -11819.2037 294.9914 456773.5690 -50.3781 -45.7381 SMD 1388500 -21.1626 -7.93672 -7.25391 0 0 -87.0638 PRESSURE: 1388500 -11811.5 236.667 -83.0191 236.667 -12126.6 -258.229 -76.7494 -267.696 -14001.5 GPRESSURE: 1388500 132.694 138.687 -39.2289 61.8767 324.508 -238.973 201.125 -349.929 -1425.38 PRESSAVG: 1388500 617.245 146.031 111.765 146.031 640.456 14.1569 114.449 8.0269 -1223.51 GPRESSAVG: 1388500 621.63 157.431 111.201 133.296 641.179 21.2155 99.6331 9.95448 -1227.96 ENERGY: 1388500 6466.9261 12314.9381 5015.4103 238.0665 -113507.8890 1180.8024 1.1898 0.0000 35126.3898 -53164.1659 307.7556 -88290.5557 -52981.6671 308.6589 -12646.5584 -322.7275 456341.3339 11.3962 11.6163 SMD 1388600 -20.665 -7.60217 -7.39346 0 0 -77.4374 PRESSURE: 1388600 -12156.7 -28.8376 142.483 -28.8376 -12195.8 -293.288 153.72 -311.188 -13859.7 GPRESSURE: 1388600 356.471 94.031 -8.78924 60.8307 475.721 -235.1 79.3372 -292.819 -1519.14 PRESSAVG: 1388600 601.608 68.3633 13.7156 68.3633 649.745 -35.9695 22.7909 -47.5027 -1235.05 GPRESSAVG: 1388600 606.173 65.6408 2.04156 79.0144 647.899 -36.345 36.6178 -42.9646 -1238.66 ENERGY: 1388600 6318.2124 12235.5670 5045.3670 257.4216 -113537.7796 1381.5542 1.2436 0.0000 35154.7804 -53143.6332 308.0043 -88298.4137 -52958.4339 308.2106 -12737.3736 -228.9820 455254.7665 5.4358 5.1362 SMD 1388700 -20.8451 -7.82959 -7.53601 0 0 -67.6021 PRESSURE: 1388700 -12157.1 263.254 263.935 263.254 -11684.4 -72.6033 279.487 -90.8535 -13169.9 GPRESSURE: 1388700 727.751 96.759 136.893 271.077 818.445 -23.8489 122.164 -67.4638 -791.68 PRESSAVG: 1388700 540.623 47.7524 109.876 47.7524 586.586 -42.1459 124.293 -61.191 -1123.38 GPRESSAVG: 1388700 534.114 47.241 129.495 54.5742 595.871 -43.3331 122.262 -64.5805 -1128 ENERGY: 1388700 6388.8881 12221.3570 5058.6514 259.9269 -113504.9182 1145.5395 0.9841 0.0000 35319.9554 -53109.6156 309.4515 -88429.5711 -52926.3686 308.5612 -12337.1285 251.5053 455345.1069 1.2771 0.6620 SMD 1388800 -20.6841 -7.85753 -7.43522 0 0 -74.6743 PRESSURE: 1388800 -12115.8 119.552 203.296 119.552 -10601.1 -28.5015 221.096 -48.9894 -13222 GPRESSURE: 1388800 367.863 78.0167 67.4676 45.7583 1065.99 -40.0942 355.979 0.248462 -1071.96 PRESSAVG: 1388800 489.039 101.13 40.7959 101.13 667.82 -40.7107 59.2206 -59.904 -1169.22 GPRESSAVG: 1388800 485.259 108.433 36.8004 90.7819 651.683 -49.8742 56.2677 -56.9193 -1161.45 ENERGY: 1388800 6327.6680 12273.0535 5032.0853 257.5506 -113695.8417 1395.8587 1.1725 0.0000 35214.8833 -53193.5700 308.5309 -88408.4533 -53011.4010 309.5079 -11979.6385 120.6316 455216.4768 -4.1213 -8.1681 SMD 1388900 -20.4686 -7.81271 -7.64639 0 0 -60.0722 PRESSURE: 1388900 -11644.2 90.2521 -33.4986 90.2521 -11311.3 68.8792 -20.3989 48.1188 -12858.2 GPRESSURE: 1388900 532.285 -100.777 37.8761 34.0374 742.62 -107.145 264.599 178.964 -834.527 PRESSAVG: 1388900 491.535 134.229 62.554 134.229 646.232 -66.9458 79.6386 -86.9866 -1132.77 GPRESSAVG: 1388900 496.191 128.131 60.3831 134.652 651.569 -53.0678 89.3903 -96.0497 -1140.88 ENERGY: 1388900 6353.0029 12301.4374 5021.5716 248.9787 -113601.4368 1354.2584 1.7805 0.0000 35162.1433 -53158.2640 308.0688 -88320.4072 -52974.2406 308.9894 -11937.8791 146.7925 455193.6812 1.6651 2.2940 SMD 1389000 -20.6419 -7.82883 -7.53813 0 0 -67.6638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1389000 -11859.4 197.647 -270.631 197.647 -11501.4 -526.473 -254.922 -553.264 -12611.1 GPRESSURE: 1389000 514.604 231.511 -22.5283 87.0609 619.31 -141.4 -45.6195 -288.277 -663.097 PRESSAVG: 1389000 511.302 21.0733 104.63 21.0733 660.831 -112.025 121.004 -136.07 -1118.68 GPRESSAVG: 1389000 512.755 21.9452 105.626 26.4212 668.977 -115.328 111.627 -136.718 -1113.87 TIMING: 1389000 CPU: 32311.6, 0.0234105/step Wall: 32311.6, 0.0234105/step, 29.9849 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1389000 6281.1289 12070.7553 4983.4455 255.5313 -113292.3883 1308.8194 1.9797 0.0000 35338.4006 -53052.3276 309.6131 -88390.7282 -52866.7401 308.8932 -11990.6529 156.9390 455735.4842 17.8183 22.6201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1389000 WRITING COORDINATES TO DCD FILE AT STEP 1389000 WRITING COORDINATES TO RESTART FILE AT STEP 1389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1389000 FINISHED WRITING RESTART VELOCITIES SMD 1389100 -21.0066 -7.8189 -7.83363 0 0 -47.2019 PRESSURE: 1389100 -12134.6 269.892 19.5595 269.892 -11407 -456.382 38.1324 -480.855 -12792.6 GPRESSURE: 1389100 247.228 210.937 71.0365 143.87 638.817 -172.394 336.672 -240.821 -752.314 PRESSAVG: 1389100 516.064 20.9941 -48.365 20.9941 501.792 -187.934 -28.7035 -217.354 -1074.76 GPRESSAVG: 1389100 513.655 29.4794 -37.2046 16.317 490.289 -191.095 -26.956 -208.537 -1070.16 ENERGY: 1389100 6421.0072 12186.2357 5003.9376 246.2905 -113245.4973 1215.8974 1.9271 0.0000 35211.8119 -52958.3899 308.5040 -88170.2018 -52783.2061 309.6917 -12111.4155 44.5771 455095.6716 -18.9685 -22.0710 SMD 1389200 -20.9916 -7.3408 -8.23324 0 0 -19.5067 PRESSURE: 1389200 -12360.1 112.74 237.568 112.74 -12104.7 -241.834 250.228 -268.864 -13467.2 GPRESSURE: 1389200 161.538 -15.6859 146.607 -83.5534 57.5504 -31.2702 346.765 -93.3566 -1447.6 PRESSAVG: 1389200 478.012 11.5717 94.9342 11.5717 546.509 -151.206 110.589 -173.825 -967.065 GPRESSAVG: 1389200 478.016 6.89225 86.0439 5.63946 549.348 -145.098 105.055 -175.429 -972.783 ENERGY: 1389200 6478.1381 12203.5345 4980.5651 259.3982 -113113.2289 1053.0955 2.0586 0.0000 35112.7389 -53023.7000 307.6360 -88136.4389 -52845.0865 309.5282 -12644.0366 -409.5035 455219.4804 19.1521 18.1936 SMD 1389300 -20.8867 -7.73029 -7.81268 0 0 -48.7962 PRESSURE: 1389300 -11612.1 124.025 -62.88 124.025 -11253.2 -95.1399 -47.3442 -120.738 -13197.9 GPRESSURE: 1389300 987.45 83.3716 -105.334 56.3574 830.312 -19.8574 30.966 -34.5234 -1000.91 PRESSAVG: 1389300 540.922 44.77 9.82717 44.77 662.807 -210.369 22.1659 -236.77 -1203.41 GPRESSAVG: 1389300 538.598 39.0228 10.4457 53.3319 669.3 -216.389 28.5393 -241.446 -1199.27 ENERGY: 1389300 6371.8696 12398.3012 5014.2768 272.5259 -113326.3049 1176.1516 2.2434 0.0000 35142.1660 -52948.7704 307.8938 -88090.9364 -52763.0108 309.2057 -12021.0583 272.2839 455519.4658 0.1062 2.8745 SMD 1389400 -21.3972 -7.57476 -7.66419 0 0 -59.1827 PRESSURE: 1389400 -11436 -17.3919 200.52 -17.3919 -11377.7 -38.1629 215.414 -77.5329 -13158.6 GPRESSURE: 1389400 982.036 62.2177 120.181 117.201 745.495 145.354 276.219 112.896 -804.442 PRESSAVG: 1389400 550.669 63.4069 53.1135 63.4069 647.773 -132.217 69.2271 -169.419 -1205.46 GPRESSAVG: 1389400 547.721 63.0042 58.2274 66.1335 643.815 -117.067 73.603 -168.478 -1207.78 ENERGY: 1389400 6464.1427 12161.7677 5042.0057 257.8349 -113439.9472 1266.2368 4.1058 0.0000 35276.5840 -52967.2696 309.0715 -88243.8536 -52783.8142 309.1319 -11990.7299 307.6963 455074.5323 -2.3389 -5.4151 SMD 1389500 -21.4997 -7.23184 -7.93105 0 0 -40.711 PRESSURE: 1389500 -11534.2 261.647 182.669 261.647 -11189.1 79.6051 192.405 50.3773 -13349.2 GPRESSURE: 1389500 806.107 227.167 126.101 121.041 842.61 155.881 146.459 44.2946 -1278.22 PRESSAVG: 1389500 665.719 159.827 130.132 159.827 522.264 -93.9625 139.67 -125.287 -1248.5 GPRESSAVG: 1389500 664.233 153.644 130.322 158.26 521.172 -114.372 144.902 -117.105 -1252.75 ENERGY: 1389500 6426.3198 12158.2232 4992.9938 245.2103 -113134.1421 1169.3674 2.2591 0.0000 35292.8556 -52846.9129 309.2141 -88139.7685 -52659.7595 309.5813 -12024.1746 123.5002 455298.1636 -20.1716 -22.4492 SMD 1389600 -21.4205 -7.21396 -8.05716 0 0 -32.0185 PRESSURE: 1389600 -11328 176.122 422.333 176.122 -11573.4 -222.221 447.407 -246.194 -13879.6 GPRESSURE: 1389600 647.235 150.572 185.089 199.011 469.534 -198.613 99.8069 -232.807 -1461.85 PRESSAVG: 1389600 653.751 135.253 74.3323 135.253 710.706 -53.2756 92.3475 -80.0124 -1245.18 GPRESSAVG: 1389600 646.824 138.506 69.139 136.266 704.441 -55.4555 82.2817 -84.2068 -1228.34 ENERGY: 1389600 6393.6179 12318.3519 5009.5791 241.5479 -112925.2860 955.2659 2.8058 0.0000 35116.1861 -52887.9313 307.6662 -88004.1174 -52700.7464 308.6487 -12260.3320 -115.0279 456154.1544 39.7589 40.9744 SMD 1389700 -21.0816 -7.16201 -7.5256 0 0 -69.0202 PRESSURE: 1389700 -11601.5 381.142 382.035 381.142 -10940.3 -181.612 408.664 -224.534 -13744.8 GPRESSURE: 1389700 603.904 374.78 202.694 484.545 1046.66 -145.276 465.455 -9.27635 -1482.15 PRESSAVG: 1389700 596.406 194.64 14.0502 194.64 633.404 -68.6539 37.3111 -102.746 -1184.29 GPRESSAVG: 1389700 600.997 197.143 18.5703 188.054 631.975 -68.021 38.3411 -101.775 -1193.55 ENERGY: 1389700 6516.8634 12292.5967 5010.6548 259.3204 -113396.5351 1285.8858 5.5661 0.0000 35237.5614 -52788.0865 308.7296 -88025.6479 -52609.0753 310.0193 -12095.5686 56.1350 455086.8046 15.1734 13.1390 SMD 1389800 -20.8663 -7.44784 -7.59302 0 0 -64.4058 PRESSURE: 1389800 -11538.1 736.232 -12.2957 736.232 -12113.5 -296.725 9.5817 -325.827 -12853.5 GPRESSURE: 1389800 765.064 321.782 6.02768 524.717 138.713 -227.743 42.0149 -231.65 -791.154 PRESSAVG: 1389800 572.655 232.079 -5.24468 232.079 570.041 -19.2471 19.1796 -54.1869 -1154.13 GPRESSAVG: 1389800 579.61 230.48 -10.4838 238.571 581.996 -14.1701 22.1851 -55.1758 -1162.67 ENERGY: 1389800 6308.2961 12019.6235 5016.2677 226.2850 -113260.7266 1316.0645 3.5753 0.0000 35400.9989 -52969.6156 310.1615 -88370.6145 -52781.2562 309.9949 -12168.3363 37.5412 454949.6912 -3.8117 -0.3542 SMD 1389900 -21.2738 -7.30982 -7.04996 0 0 -102.206 PRESSURE: 1389900 -11594.7 300.984 -118.885 300.984 -11914.5 -131.169 -93.6068 -153.307 -13394.5 GPRESSURE: 1389900 619.801 133.959 -88.9631 109.944 477.443 42.4443 68.6065 -277.502 -1197.62 PRESSAVG: 1389900 643.975 152.992 -105.341 152.992 537.338 -23.1232 -80.0302 -49.8692 -1177.19 GPRESSAVG: 1389900 639.389 148.748 -118.504 156.358 538.229 -16.2269 -76.5174 -38.8544 -1170.15 ENERGY: 1389900 6378.2449 12197.3361 5039.3249 240.8026 -113171.9931 1193.4330 2.4978 0.0000 35176.2143 -52944.1395 308.1921 -88120.3538 -52756.7734 309.6521 -12301.2051 -33.4592 456072.6862 1.3740 2.4902 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1390000 -20.8115 -7.49673 -7.31009 0 0 -84.202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1390000 -10942.4 351.226 127.215 351.226 -11584.3 -118.513 157.25 -146.955 -12990.4 GPRESSURE: 1390000 990.025 100.759 -200.974 86.7263 751.866 281.289 -3.84193 40.4636 -1001.63 PRESSAVG: 1390000 636.454 60.9103 -15.4322 60.9103 590.014 -20.0229 11.9771 -42.1698 -1221.66 GPRESSAVG: 1390000 638.282 77.784 -5.17618 46.505 587.143 -25.3514 13.0082 -43.1725 -1228.09 TIMING: 1390000 CPU: 32335, 0.0233233/step Wall: 32335, 0.0233233/step, 29.8668 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390000 6305.4620 12180.9621 5100.2146 277.8678 -113457.4523 1292.7987 4.0763 0.0000 35330.4708 -52965.6000 309.5436 -88296.0707 -52782.5862 308.9867 -11839.0359 246.7551 454842.4879 1.6039 -0.8875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1390000 WRITING COORDINATES TO DCD FILE AT STEP 1390000 WRITING COORDINATES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART VELOCITIES SMD 1390100 -20.273 -7.87905 -7.69512 0 0 -57.5202 PRESSURE: 1390100 -11718.1 -156.619 35.1216 -156.619 -12125.7 -443.3 79.8783 -484.699 -13382 GPRESSURE: 1390100 527.552 -25.9294 55.3959 -35.8218 -108.933 -364.94 -255.41 -351.178 -1573.04 PRESSAVG: 1390100 679.834 -59.4694 10.9121 -59.4694 543.798 -11.9025 45.6747 -46.6436 -1093.78 GPRESSAVG: 1390100 679.362 -57.4059 11.727 -47.8215 539.938 -13.4145 37.8953 -51.7503 -1098.68 ENERGY: 1390100 6369.4353 12285.3022 5023.9975 264.7773 -112872.7488 793.3170 7.9544 0.0000 35114.0060 -53013.9591 307.6471 -88127.9651 -52824.5105 309.0384 -12408.6082 -384.8058 457117.5891 43.2837 40.2071 SMD 1390200 -20.0789 -8.51405 -7.58458 0 0 -65.2699 PRESSURE: 1390200 -11462.3 -51.9185 159.548 -51.9185 -11587.9 112.592 191.344 77.7184 -13903.7 GPRESSURE: 1390200 530.781 8.04277 -0.26403 -86.6873 456.117 58.0781 -29.3542 -23.4762 -1850.39 PRESSAVG: 1390200 649.01 -15.3879 47.2369 -15.3879 534.276 29.0135 86.1005 -10.3002 -1172.98 GPRESSAVG: 1390200 655.906 -19.487 53.3539 -26.3354 534.842 28.5612 75.3558 -16.1084 -1171.06 ENERGY: 1390200 6435.8799 12288.8587 5045.2280 244.7320 -113227.1662 1051.2412 4.4407 0.0000 35088.8852 -53067.9007 307.4270 -88156.7858 -52885.8818 308.3897 -12317.9527 -287.8304 455776.4092 3.4339 6.5642 SMD 1390300 -20.1835 -8.16945 -8.14478 0 0 -26.4173 PRESSURE: 1390300 -11824.5 -46.3109 -222.621 -46.3109 -10682.3 161.293 -203.441 132.521 -13048.6 GPRESSURE: 1390300 570.533 -74.9544 -223.236 49.0411 1235.1 158.86 -51.4046 263.464 -1089.26 PRESSAVG: 1390300 713.184 -46.4626 -14.1954 -46.4626 574.468 161.699 7.4868 131.376 -1235.59 GPRESSAVG: 1390300 714.208 -39.2786 -23.9029 -47.3919 575.69 163.941 19.1139 127.532 -1230.65 ENERGY: 1390300 6487.0121 12144.6638 5047.2445 239.1164 -113430.6827 1299.6571 4.4263 0.0000 35117.4715 -53091.0908 307.6774 -88208.5624 -52912.7569 308.6259 -11851.8343 238.7931 455489.1636 17.3534 19.7476 SMD 1390400 -20.9255 -7.77982 -8.40138 0 0 -8.65853 PRESSURE: 1390400 -12158.5 -137.676 237.14 -137.676 -11398.2 -6.98903 241.538 -39.7737 -12927.9 GPRESSURE: 1390400 446.002 -177.191 -59.4385 -148.896 593.543 4.41025 61.353 182.558 -961.318 PRESSAVG: 1390400 513.917 -100.902 -15.0204 -100.902 554.368 79.1057 -2.51125 48.2908 -1086.1 GPRESSAVG: 1390400 518.511 -100.916 -9.78642 -104.455 559.309 76.1918 -5.59247 57.2238 -1092.32 ENERGY: 1390400 6468.7320 12292.7596 4971.5807 225.0423 -113220.8237 1040.5211 3.7914 0.0000 35180.3408 -53038.0558 308.2283 -88218.3966 -52853.6454 308.4609 -12161.5476 26.0757 456283.9825 -5.9385 -4.8345 SMD 1390500 -21.5195 -7.84596 -7.44726 0 0 -75.0189 PRESSURE: 1390500 -11902 -13.4868 306.53 -13.4868 -12522.8 90.056 310.523 50.4594 -13454.1 GPRESSURE: 1390500 546.88 -4.96575 35.1374 -12.382 -267.109 136.378 9.16995 -55.4791 -1266.31 PRESSAVG: 1390500 525.466 54.4287 113.115 54.4287 518.33 68.9426 115.602 31.5635 -1029.17 GPRESSAVG: 1390500 519.809 53.0354 112.249 53.8135 520.132 66.4697 110.795 33.9099 -1018.96 ENERGY: 1390500 6439.7516 12278.4034 5019.9358 249.5320 -113271.7201 1023.1279 4.8709 0.0000 35155.7218 -53100.3768 308.0126 -88256.0986 -52910.4575 308.2577 -12626.2720 -328.8475 456240.8906 4.8744 6.9923 SMD 1390600 -21.3044 -7.99373 -7.11208 0 0 -98.3766 PRESSURE: 1390600 -11429.6 81.0134 7.64195 81.0133 -11409 -23.5281 18.2608 -45.1206 -13348.7 GPRESSURE: 1390600 894.366 51.4407 -90.7852 -61.4831 934.611 -48.5355 111.487 -179.531 -1156.09 PRESSAVG: 1390600 670.361 103.575 161.413 103.575 482.484 140.752 169.762 110.92 -1145.75 GPRESSAVG: 1390600 661.435 109.382 159.042 106.314 476.184 145.918 168.17 107.751 -1145.59 ENERGY: 1390600 6444.3871 12226.0926 5019.5063 242.7857 -113547.9826 1319.8083 4.4626 0.0000 35266.9523 -53023.9878 308.9871 -88290.9401 -52841.1957 309.0243 -12062.4555 224.2973 455475.9201 2.3646 -2.6583 SMD 1390700 -20.6487 -7.40273 -7.17679 0 0 -93.9499 PRESSURE: 1390700 -11343.9 -66.4111 263.621 -66.4111 -11510.5 38.2617 283.728 7.29607 -12845.9 GPRESSURE: 1390700 737.272 34.0047 99.2896 104.158 715.999 61.5006 151.038 -25.4251 -910.798 PRESSAVG: 1390700 631.656 -9.25803 147.752 -9.25803 513.731 160.448 161.605 135.034 -1174.79 GPRESSAVG: 1390700 632.134 -20.0007 152.958 3.36195 510.77 153.967 165.207 132.14 -1182.57 ENERGY: 1390700 6351.0710 12303.3623 5019.6265 245.3265 -113224.9474 1230.3487 5.6416 0.0000 35156.3217 -52913.2491 308.0178 -88069.5708 -52733.7356 309.4208 -11900.1040 180.8243 455694.2432 -9.7993 -13.2231 SMD 1390800 -20.7129 -6.82924 -6.99215 0 0 -106.848 PRESSURE: 1390800 -11422.4 -49.1964 394.44 -49.1964 -11121.1 87.8128 420.704 45.2906 -13261.5 GPRESSURE: 1390800 705.427 20.2597 552.4 3.90915 790.527 181.391 202.448 98.673 -1038.96 PRESSAVG: 1390800 597.073 -5.91265 82.6433 -5.91265 423.982 143.583 106.911 108.39 -1078.93 GPRESSAVG: 1390800 598.599 -1.65307 82.2443 -11.7042 427.646 147.378 111.459 114.311 -1084.01 ENERGY: 1390800 6432.7362 12287.9207 5046.5496 237.4174 -113419.2083 1199.7385 7.1022 0.0000 35299.3182 -52908.4253 309.2707 -88207.7436 -52719.7216 309.7388 -11934.9809 152.3299 455236.2725 -19.2906 -19.2548 SMD 1390900 -20.6324 -7.39244 -6.74738 0 0 -123.924 PRESSURE: 1390900 -11258.1 -310.863 30.5489 -310.863 -10924.3 419.562 58.6846 390.859 -12949.1 GPRESSURE: 1390900 762.573 38.8055 -8.18757 -18.7098 811.063 228.455 65.9494 108.361 -873.999 PRESSAVG: 1390900 655.566 -107.863 98.5623 -107.863 525.466 208.908 127.64 171.507 -1210.86 GPRESSAVG: 1390900 657.769 -106.129 100.83 -104.28 522.848 206.251 132.629 166.671 -1204.76 ENERGY: 1390900 6484.7527 12196.3312 4984.9743 246.3615 -113314.4230 1001.8099 3.8963 0.0000 35426.4229 -52969.8743 310.3843 -88396.2971 -52778.4802 309.8124 -11710.4747 233.2125 455118.4112 -9.9414 -8.0475 SMD 1391000 -20.5523 -7.99738 -6.83121 0 0 -118.169 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1391000 -12066 -139.728 176.264 -139.728 -11392.3 -104.475 212.031 -126.965 -13477.5 GPRESSURE: 1391000 158.755 -72.901 18.1486 -32.9619 223.951 -249.728 56.1491 -343.583 -1608.25 PRESSAVG: 1391000 652.784 27.7422 89.2454 27.7422 614.005 143.394 119.42 117.334 -1251.72 GPRESSAVG: 1391000 662.679 18.9847 85.6329 22.4749 613.583 134.775 116.647 119.222 -1240.51 TIMING: 1391000 CPU: 32358.2, 0.0232296/step Wall: 32358.2, 0.0232296/step, 29.7404 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1391000 6542.2858 12230.8675 5003.6394 251.0971 -113145.8923 962.4299 4.2581 0.0000 35282.0330 -52869.2815 309.1192 -88151.3145 -52687.2873 310.1589 -12311.9342 -408.5159 455625.2980 5.0219 11.9164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1391000 WRITING COORDINATES TO DCD FILE AT STEP 1391000 WRITING COORDINATES TO RESTART FILE AT STEP 1391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1391000 FINISHED WRITING RESTART VELOCITIES SMD 1391100 -20.6168 -8.00578 -7.09497 0 0 -99.913 PRESSURE: 1391100 -11549.8 -92.5253 1.43123 -92.5253 -12028.4 263.856 27.6726 238.583 -13714.6 GPRESSURE: 1391100 742.894 -71.9639 74.1176 -247.101 338.427 145.605 111.785 117.397 -1585.76 PRESSAVG: 1391100 610.479 -140.796 24.6865 -140.796 552.385 -20.913 57.8055 -43.4914 -1158.11 GPRESSAVG: 1391100 603.744 -137.905 15.9912 -139.889 563.716 -12.4484 58.7906 -43.1293 -1154.39 ENERGY: 1391100 6361.8369 12327.1495 5037.3410 260.4275 -113467.9406 1182.2839 3.0995 0.0000 35420.7805 -52875.0219 310.3348 -88295.8024 -52688.0648 309.6190 -12430.9143 -168.1471 454735.8997 1.5835 4.3577 SMD 1391200 -20.5113 -7.13557 -7.00819 0 0 -106.012 PRESSURE: 1391200 -11476.8 229.583 103.513 229.583 -12047.8 453.177 119.245 432.906 -13640.5 GPRESSURE: 1391200 875.399 143.625 -35.3718 302.838 707.343 212.019 36.7922 164.75 -993.345 PRESSAVG: 1391200 744.315 -4.05037 -30.1815 -4.05037 567.757 59.3916 -8.83238 35.8145 -1287.06 GPRESSAVG: 1391200 739.987 -3.68613 -15.3352 -11.7444 564.679 58.3349 -11.7376 37.8361 -1288.17 ENERGY: 1391200 6411.0983 12171.7601 4985.3726 242.9438 -113559.6966 1498.4975 2.9457 0.0000 35251.9669 -52995.1116 308.8558 -88247.0785 -52818.8757 311.1748 -12388.3572 196.4656 454651.2285 8.3360 5.4975 SMD 1391300 -20.5248 -6.96642 -7.24807 0 0 -89.4147 PRESSURE: 1391300 -11715.3 -103.85 259.882 -103.85 -11862.9 370.94 276.694 352.528 -13869.6 GPRESSURE: 1391300 664.192 -123.352 33.384 -59.793 478.343 171.618 190.798 169.364 -1757.85 PRESSAVG: 1391300 728.614 37.1686 60.8371 37.1686 657.357 42.5412 80.6202 26.8378 -1311.52 GPRESSAVG: 1391300 734.097 33.7593 55.3067 45.4001 641.662 50.8676 81.5272 24.2473 -1315.44 ENERGY: 1391300 6457.0749 12168.5068 4979.9055 265.7962 -113205.2249 1070.5327 3.2029 0.0000 35201.4852 -53058.7208 308.4135 -88260.2059 -52876.8079 308.8728 -12482.5720 -205.1041 456319.1115 24.8155 20.1072 SMD 1391400 -20.8647 -7.82755 -7.547 0 0 -68.7144 PRESSURE: 1391400 -11243.2 455.367 146.85 455.367 -11044.8 29.6604 162.278 6.78261 -13167.6 GPRESSURE: 1391400 753.288 188.927 116.892 92.2816 1225.95 -32.3309 27.3152 30.3287 -884.353 PRESSAVG: 1391400 557.909 -5.12835 28.5548 -5.12835 501.547 161.614 43.9651 141.67 -1131.19 GPRESSAVG: 1391400 549.631 7.36871 18.5393 -10.8821 508.466 160.895 51.1902 145.574 -1138.35 ENERGY: 1391400 6409.7488 12339.7246 4986.6402 231.6297 -113494.1170 1399.4900 2.4300 0.0000 35171.9779 -52952.4757 308.1550 -88124.4537 -52771.8864 308.8316 -11818.5294 364.9612 455267.9051 -23.9114 -26.7521 SMD 1391500 -21.2261 -7.61378 -7.33534 0 0 -83.4903 PRESSURE: 1391500 -10837.5 -176.59 -14.6596 -176.59 -11327.5 70.2128 8.05202 47.3619 -13259.4 GPRESSURE: 1391500 1205.02 -103.918 118.864 -20.5345 645.484 140.874 46.5731 80.5542 -1107.52 PRESSAVG: 1391500 690.67 82.3447 109.431 82.3447 501.441 7.177 125.663 -19.3395 -1187.02 GPRESSAVG: 1391500 692.651 80.7901 115.857 80.9722 501.593 -0.00247342 109.378 -22.8956 -1188.11 ENERGY: 1391500 6406.8133 12209.2356 5082.6804 243.9393 -113116.2962 901.6384 2.4838 0.0000 35354.5605 -52914.9449 309.7547 -88269.5054 -52727.9361 309.7175 -11808.1357 247.6603 455614.7852 1.6975 2.0454 SMD 1391600 -21.3132 -7.87219 -7.3124 0 0 -85.1536 PRESSURE: 1391600 -11562.2 -521.061 186.555 -521.061 -12003.1 -0.56721 190.59 -20.5058 -12673.2 GPRESSURE: 1391600 752.976 -151.461 51.6886 -180.594 167.478 -14.3129 113.177 2.3596 -765.75 PRESSAVG: 1391600 741.011 -23.6529 35.2151 -23.6529 460.277 -72.5426 46.9755 -93.1181 -1182.84 GPRESSAVG: 1391600 752.065 -15.8993 32.7624 -15.3335 458.843 -71.3975 49.3591 -92.0621 -1176.8 ENERGY: 1391600 6403.1395 12310.9982 5046.5164 256.0307 -113270.0667 1115.1710 1.9129 0.0000 35271.4949 -52864.8031 309.0269 -88136.2980 -52677.1270 309.6051 -12079.5062 51.5680 455509.3894 6.1494 11.3686 SMD 1391700 -21.2924 -8.13923 -7.41811 0 0 -77.878 PRESSURE: 1391700 -11567.1 -177.324 468.896 -177.324 -12039.7 295.99 484.549 271.798 -12986.8 GPRESSURE: 1391700 709.115 -27.7612 237.015 -69.2513 170.69 236.469 176.298 114.025 -933.912 PRESSAVG: 1391700 580.598 83.4373 21.3177 83.4373 397.724 -12.7393 31.8842 -33.6446 -1124.22 GPRESSAVG: 1391700 571.123 81.8215 23.5231 79.7267 403.517 -12.8486 37.4813 -32.7618 -1124 ENERGY: 1391700 6414.7101 12184.7889 5033.6657 252.5404 -113192.0743 1124.2796 2.4666 0.0000 35359.0774 -52820.5456 309.7942 -88179.6230 -52636.5721 310.0068 -12197.8762 -18.0355 455383.5737 -48.6311 -49.7882 SMD 1391800 -21.299 -7.78929 -7.70752 0 0 -57.8396 PRESSURE: 1391800 -11765.4 197.074 414.766 197.074 -11793 46.138 429.765 33.9632 -13052.6 GPRESSURE: 1391800 863.568 101.04 83.6661 225.231 343.726 7.00012 92.1312 -123.102 -1082.73 PRESSAVG: 1391800 635.022 8.56658 131.244 8.56658 546.804 52.359 143.93 32.7952 -1165.06 GPRESSAVG: 1391800 631.859 -3.791 133.208 3.94293 544.224 37.954 140.849 35.6259 -1165.02 ENERGY: 1391800 6453.0847 12211.0573 5051.5306 247.9188 -113108.5954 1088.8522 3.1423 0.0000 35212.8679 -52840.1416 308.5132 -88053.0095 -52651.5026 309.3521 -12203.6548 41.5200 455533.6013 5.5879 3.6880 SMD 1391900 -21.0055 -7.82372 -7.88962 0 0 -45.2575 PRESSURE: 1391900 -11491.3 184.166 82.0801 184.166 -11826.2 189.215 103.621 175.659 -13015.5 GPRESSURE: 1391900 742.015 168.422 -111.991 119.562 286.129 329.67 -69.139 -17.4288 -1163.16 PRESSAVG: 1391900 517.041 153.416 32.4815 153.416 422.102 98.3583 51.1429 84.3449 -1014.63 GPRESSAVG: 1391900 521.449 150.762 22.2481 159.909 429.132 121.743 50.3274 70.8198 -1019.48 ENERGY: 1391900 6395.5340 12197.4837 5001.7574 235.9698 -113070.2922 1057.0702 4.1071 0.0000 35343.2218 -52835.1480 309.6553 -88178.3698 -52648.2229 309.0575 -12111.0254 -45.0047 456017.0222 -25.1605 -22.9657 SMD 1392000 -21.3722 -7.8225 -7.81646 0 0 -50.4096 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1392000 -12134.1 782.415 -73.729 782.415 -11637.4 164.13 -59.2651 160.365 -13233.6 GPRESSURE: 1392000 272.225 405.933 -32.7057 482.297 384.545 340.944 27.7287 231.662 -1266.95 PRESSAVG: 1392000 635.504 34.0719 66.7116 34.0719 405.705 32.5511 80.9557 24.5861 -983.473 GPRESSAVG: 1392000 632.31 22.0396 81.638 35.2572 397.629 32.8354 79.0117 25.495 -978.052 TIMING: 1392000 CPU: 32381.6, 0.0233603/step Wall: 32381.6, 0.0233603/step, 29.9012 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1392000 6516.1837 12251.5273 5035.6525 235.7605 -113025.0055 1011.0444 3.3058 0.0000 35118.8920 -52852.6393 307.6899 -87971.5313 -52666.0546 309.3815 -12335.0477 -203.3946 455218.8256 19.2452 17.2955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1392000 WRITING COORDINATES TO DCD FILE AT STEP 1392000 WRITING COORDINATES TO RESTART FILE AT STEP 1392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1392000 FINISHED WRITING RESTART VELOCITIES SMD 1392100 -21.4261 -7.8406 -7.66356 0 0 -61.1026 PRESSURE: 1392100 -11663 290.407 67.1196 290.407 -11311.1 -66.1586 83.2161 -79.2547 -13345.3 GPRESSURE: 1392100 595.365 163.229 280.918 228.376 358.465 25.0552 91.7629 -73.7605 -1150.86 PRESSAVG: 1392100 594.114 158.114 87.064 158.114 474.887 50.4186 97.3969 39.7778 -1070.95 GPRESSAVG: 1392100 590.78 170.645 83.3988 158.237 475.185 36.8779 102.633 50.0097 -1076.3 ENERGY: 1392100 6432.2794 12321.7367 5036.1707 269.6904 -112977.4546 949.9346 2.8198 0.0000 35058.2104 -52906.6126 307.1582 -87964.8230 -52715.6890 308.7011 -12106.4547 -65.6764 455946.9571 -0.6479 -3.4440 SMD 1392200 -20.9328 -8.13327 -7.19755 0 0 -93.5501 PRESSURE: 1392200 -11277 184.893 -146.612 184.893 -11190.6 50.9674 -123.888 37.7339 -13296.8 GPRESSURE: 1392200 540.204 218.295 45.7161 47.7676 628.661 87.8874 107.946 -129.4 -1171.92 PRESSAVG: 1392200 597.48 76.7173 144.512 76.7173 508.784 28.9637 161.992 14.1341 -1093.76 GPRESSAVG: 1392200 607.551 90.1755 143.044 70.9411 511.039 28.7489 163.291 8.6747 -1099.41 ENERGY: 1392200 6394.1075 12220.3692 5045.2965 236.3312 -113112.4662 1050.7169 2.0880 0.0000 35325.7713 -52837.7857 309.5024 -88163.5570 -52650.6530 309.3230 -11921.4648 -1.0188 456404.2915 4.1671 6.3924 LDB: ============= START OF LOAD BALANCING ============== 32430.6 LDB: ============== END OF LOAD BALANCING =============== 32430.6 SMD 1392300 -20.3512 -8.08887 -7.29713 0 0 -86.7008 PRESSURE: 1392300 -11326.7 99.001 272.086 99.001 -11391 51.0302 293.359 42.3076 -12963.5 GPRESSURE: 1392300 492.982 129.681 214.173 47.6681 575.697 -251.458 219.208 -213.879 -835.879 PRESSAVG: 1392300 521.786 154.945 157.253 154.945 476.41 50.0683 180.648 36.987 -1032.7 GPRESSAVG: 1392300 520.282 142.053 152.644 157.083 481.678 51.4989 177.621 39.751 -1022.49 ENERGY: 1392300 6343.4446 12100.6764 5030.7527 249.4263 -113239.4447 1183.6015 1.8836 0.0000 35450.8947 -52878.7648 310.5987 -88329.6595 -52691.7234 309.2821 -11893.7005 77.5998 455945.6201 -11.5016 -6.8437 LDB: ============= START OF LOAD BALANCING ============== 32432.9 LDB: TIME 32432.9 LOAD: AVG 1.54528 MAX 1.59688 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26304 LDB: TIME 32432.9 LOAD: AVG 1.54528 MAX 1.59688 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26304 LDB: ============== END OF LOAD BALANCING =============== 32432.9 SMD 1392400 -20.0407 -7.90664 -7.66317 0 0 -61.3384 PRESSURE: 1392400 -11854.6 12.8126 317.801 12.8126 -11675.1 -85.9433 337.835 -103.83 -13520.3 GPRESSURE: 1392400 576.136 -193.382 60.0613 -216.955 499.463 -101.863 133.286 -159.715 -1152.48 PRESSAVG: 1392400 495.923 104.927 159.523 104.927 475.073 109.072 182.437 96.9874 -965.834 GPRESSAVG: 1392400 497.049 106.912 156.462 108.544 483.194 117.13 182.316 101.205 -959.745 ENERGY: 1392400 6433.6843 12217.6406 5036.9732 233.4714 -113102.7370 1204.7377 2.4944 0.0000 35116.0088 -52857.7267 307.6646 -87973.7354 -52666.8690 309.5842 -12350.0173 -25.6270 456161.5536 1.7206 6.8327 SMD 1392500 -20.2796 -7.88352 -7.56643 0 0 -68.1293 PRESSURE: 1392500 -11929.5 344.829 269.856 344.829 -12194 195.719 280.898 185.353 -13381 GPRESSURE: 1392500 615.06 385.43 201.797 485.715 316.962 149.347 328.286 20.9015 -881.299 PRESSAVG: 1392500 593.278 165.943 118.18 165.943 438.823 76.8046 133.077 61.8784 -962.137 GPRESSAVG: 1392500 598.473 163.701 119.767 165.387 429.639 72.0936 137.42 49.262 -962.746 ENERGY: 1392500 6399.6635 12285.0208 5068.2562 240.6228 -113107.9869 1070.9758 2.3148 0.0000 35217.4835 -52823.6494 308.5537 -88041.1330 -52639.8102 309.0041 -12501.4929 16.9077 456085.0918 23.3213 21.7887 SMD 1392600 -21.1115 -7.80775 -7.31107 0 0 -85.9409 PRESSURE: 1392600 -12288.8 134.42 175.214 134.42 -12561.3 67.6909 181.725 60.5369 -13471.6 GPRESSURE: 1392600 56.9017 238.009 35.664 163.375 92.735 118.171 127.233 -21.3951 -1387.6 PRESSAVG: 1392600 606.963 225.647 142.708 225.647 380.829 16.8193 151.64 9.26872 -983.312 GPRESSAVG: 1392600 599.769 222.52 144.282 225.2 369.856 13.4125 150.393 14.6962 -986.979 ENERGY: 1392600 6540.4752 12230.6557 5042.6043 253.6237 -112994.8215 1057.5427 1.5331 0.0000 35146.6445 -52721.7423 307.9330 -87868.3868 -52534.5791 309.5153 -12773.9089 -412.6552 456750.6767 1.4934 -5.7848 SMD 1392700 -21.6588 -8.09092 -7.58964 0 0 -66.6551 PRESSURE: 1392700 -12158.2 -125.197 169.445 -125.197 -11670.6 3.06719 175.921 -2.16669 -13509.6 GPRESSURE: 1392700 207.864 -199.363 126.258 -183.911 413.363 -35.259 90.1447 13.788 -1529.72 PRESSAVG: 1392700 520.536 115.335 138.55 115.335 454.934 85.6224 144.359 79.7884 -981.542 GPRESSAVG: 1392700 517.489 116.283 130.404 121.108 450.999 86.4934 142.731 79.4517 -982.988 ENERGY: 1392700 6492.1351 12086.8680 5084.7998 268.9602 -113009.4518 1037.2535 0.7398 0.0000 35287.2410 -52751.4543 309.1649 -88038.6954 -52565.9424 309.6613 -12446.1536 -302.8295 456466.9872 -2.0240 -4.8334 SMD 1392800 -21.8469 -8.49905 -7.9649 0 0 -40.6519 PRESSURE: 1392800 -11644.5 105.561 211.961 105.561 -11305.1 -10.9903 224.184 -17.7012 -12899.5 GPRESSURE: 1392800 636.576 74.2794 64.8487 -10.6067 616.679 36.5091 152.373 42.2412 -817.502 PRESSAVG: 1392800 433.135 135.53 76.2327 135.53 519.981 71.4219 86.3863 65.2812 -939.477 GPRESSAVG: 1392800 429.191 139.893 83.2873 124.82 523.773 84.5695 81.289 67.3802 -945.768 ENERGY: 1392800 6401.1602 12313.1110 5048.4007 251.3423 -113227.2937 1237.1793 0.7842 0.0000 35208.8157 -52766.5002 308.4777 -87975.3158 -52585.3913 309.0702 -11949.7276 145.2508 456493.8517 4.5462 2.3987 SMD 1392900 -21.6615 -8.88484 -7.7373 0 0 -56.535 PRESSURE: 1392900 -12374.9 258.567 62.0017 258.567 -12002.4 -74.1392 56.7539 -77.0479 -13241.6 GPRESSURE: 1392900 16.0997 273.182 257.108 257.277 192.125 -127.618 35.6329 -151.752 -1385.35 PRESSAVG: 1392900 499.007 147.99 95.5996 147.99 401.398 -115.668 98.1391 -118.645 -1004.18 GPRESSAVG: 1392900 497.492 143.513 103.943 136.836 402.43 -115.948 104.112 -129.332 -994.575 ENERGY: 1392900 6551.0411 12152.2282 5081.1828 231.9677 -113021.1490 1044.8021 0.8303 0.0000 35159.1129 -52799.9838 308.0423 -87959.0967 -52613.0982 309.1145 -12539.6540 -392.3755 456541.1813 -34.5927 -31.5509 SMD 1393000 -21.719 -8.83824 -7.63649 0 0 -63.609 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1393000 -11613.1 -258.783 218.926 -258.783 -11632 -20.6784 212.648 -21.2741 -13238.7 GPRESSURE: 1393000 449.402 -164.715 10.3171 -158.178 110.645 135.098 110.57 62.6369 -1348.04 PRESSAVG: 1393000 511.722 67.7134 97.7647 67.7134 522.012 -48.8995 90.4792 -50.8078 -1012.8 GPRESSAVG: 1393000 521.065 73.2447 92.4354 77.5481 511.598 -53.5905 85.4557 -41.566 -1013.27 TIMING: 1393000 CPU: 32404.9, 0.0233062/step Wall: 32404.9, 0.0233062/step, 29.8255 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1393000 6486.6973 12124.5511 5012.1822 237.2392 -113097.2849 992.5784 0.9481 0.0000 35408.2235 -52834.8651 310.2248 -88243.0886 -52650.2434 309.5050 -12161.2806 -262.6648 456591.1561 6.9794 6.4656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1393000 WRITING COORDINATES TO DCD FILE AT STEP 1393000 WRITING COORDINATES TO RESTART FILE AT STEP 1393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1393000 FINISHED WRITING RESTART VELOCITIES SMD 1393100 -21.634 -8.4844 -7.74186 0 0 -56.3574 PRESSURE: 1393100 -11263 137.425 94.6974 137.425 -11757.1 -78.5969 101.509 -74.1373 -12804.7 GPRESSURE: 1393100 437.555 337.418 92.5492 -43.8746 87.4821 -37.4967 183.832 -76.0701 -1092.82 PRESSAVG: 1393100 534.575 85.7768 77.8054 85.7768 522.518 30.3643 75.4217 31.7577 -1108.18 GPRESSAVG: 1393100 534.884 88.782 74.4842 84.3676 522.843 16.912 83.7159 39.0365 -1101.78 ENERGY: 1393100 6357.6235 12210.5440 5111.9786 264.1213 -113240.2853 1025.4110 1.1611 0.0000 35400.2932 -52869.1527 310.1554 -88269.4459 -52680.8786 309.9609 -11941.6048 -189.2626 455963.1088 -17.0295 -14.6829 SMD 1393200 -21.5231 -8.21925 -7.74289 0 0 -56.3553 PRESSURE: 1393200 -11855.1 383.244 141.53 383.244 -11839.6 9.012 138.209 11.6347 -13653.6 GPRESSURE: 1393200 525.119 229.446 105.99 105.692 235.029 62.123 -97.2022 242.291 -1609.63 PRESSAVG: 1393200 578.734 73.8688 73.3868 73.8688 489.511 60.8738 76.2832 66.0343 -1064.66 GPRESSAVG: 1393200 577.915 76.6093 73.3568 70.4905 508.048 68.2205 75.6632 52.7164 -1066.54 ENERGY: 1393200 6449.4245 12160.2690 5083.4788 252.0694 -113251.2083 1259.3069 1.8512 0.0000 35163.1943 -52881.6142 308.0780 -88044.8085 -52691.8200 310.0894 -12449.4525 -283.1606 456735.7360 1.1941 6.4735 SMD 1393300 -21.1759 -7.62532 -7.92642 0 0 -43.6734 PRESSURE: 1393300 -12112.1 464.907 190.953 464.907 -11463.1 -43.8599 192.362 -43.367 -13575 GPRESSURE: 1393300 376.589 211.996 158.523 321.383 644.465 216.205 267.6 -142.167 -1218.61 PRESSAVG: 1393300 566.955 80.4916 115.382 80.4916 580.587 20.7767 114.267 20.7013 -1176.37 GPRESSAVG: 1393300 566.525 69.9097 112.544 86.0201 576.835 31.391 110.552 21.2651 -1174.18 ENERGY: 1393300 6445.2884 12211.1609 5054.8076 244.4146 -113297.1447 1088.9454 0.8748 0.0000 35403.0131 -52848.6400 310.1792 -88251.6531 -52661.0713 309.9047 -12383.4112 -65.8533 455928.1107 -9.6082 -10.2719 SMD 1393400 -20.8243 -7.79937 -7.86722 0 0 -47.8558 PRESSURE: 1393400 -11733.4 49.6592 474.595 49.6592 -11449.5 -53.1362 476.858 -54.7043 -13199.5 GPRESSURE: 1393400 656.301 -118.7 355.59 -127.378 1102.39 134.768 554.038 -123.99 -1105.54 PRESSAVG: 1393400 578.268 83.3496 81.6315 83.3496 605.473 0.342291 82.8707 2.10176 -1218.46 GPRESSAVG: 1393400 571.372 82.7783 81.0076 82.09 600.558 -13.287 88.7724 17.4843 -1228.62 ENERGY: 1393400 6427.5303 12228.9800 5027.0172 239.9464 -113135.5911 1296.1032 0.4104 0.0000 35173.7919 -52741.8118 308.1709 -87915.6037 -52557.4066 309.5965 -12127.4816 217.7163 455388.5829 -11.5741 -18.8975 SMD 1393500 -20.7856 -7.89281 -7.69621 0 0 -59.8065 PRESSURE: 1393500 -10985.8 229.405 133.873 229.405 -11321.8 177.17 132.999 172.532 -13242.6 GPRESSURE: 1393500 1049.62 -1.32114 -79.0591 20.3125 1026.82 69.3679 -34.7444 73.7239 -1075.96 PRESSAVG: 1393500 626.337 105.532 133.887 105.532 451.659 41.4173 136.146 33.7591 -1145.59 GPRESSAVG: 1393500 621.644 110.925 136.163 111.739 462.366 50.7967 126.47 23.8603 -1146.48 ENERGY: 1393500 6430.3200 12185.9064 5049.7068 244.2618 -113133.8027 1317.7162 0.9244 0.0000 35086.8447 -52818.1223 307.4091 -87904.9670 -52638.9174 309.3882 -11850.0570 333.4921 454515.2950 -22.5297 -20.8222 SMD 1393600 -20.9394 -7.80766 -7.19033 0 0 -95.0243 PRESSURE: 1393600 -11587.4 296.834 66.6537 296.834 -12151.9 6.83328 63.8754 5.34179 -13593.2 GPRESSURE: 1393600 532.366 254.556 26.0833 348.495 88.2906 177.645 82.6426 88.8592 -1526.93 PRESSAVG: 1393600 698.65 165.408 -33.3862 165.408 488.67 93.7654 -39.1008 89.8849 -1105.41 GPRESSAVG: 1393600 705.146 160.966 -29.4184 168.273 478.534 93.8454 -34.0129 80.5009 -1090.65 ENERGY: 1393600 6409.4232 12274.5770 5042.3161 235.9665 -113122.4953 1005.7035 1.3346 0.0000 35334.8678 -52818.3067 309.5821 -88153.1745 -52629.9313 309.9704 -12444.1888 -302.0920 455052.4424 27.3039 31.0111 SMD 1393700 -21.1272 -8.2292 -6.82591 0 0 -120.413 PRESSURE: 1393700 -11627.5 432.906 245.593 432.906 -11719.7 197.114 264.658 196.088 -13487.9 GPRESSURE: 1393700 523.272 193.971 186.808 280.873 666.158 163.102 183.572 229.686 -1035.25 PRESSAVG: 1393700 565.969 200.296 129.032 200.296 536.66 -84.46 139.724 -85.3461 -1073.66 GPRESSAVG: 1393700 561.579 201.755 139.704 190.722 534.087 -85.8303 139.28 -69.6725 -1075.41 ENERGY: 1393700 6363.5010 12268.8672 5044.8327 233.3805 -113109.5960 1255.6891 1.7757 0.0000 35152.6815 -52788.8684 307.9859 -87941.5499 -52601.2803 309.5736 -12278.3574 51.3927 455064.0539 9.6580 6.7510 SMD 1393800 -20.8191 -8.07338 -7.0715 0 0 -103.42 PRESSURE: 1393800 -11429.5 153.76 -40.5631 153.76 -11556.5 -63.3092 -21.4503 -68.7429 -12724.7 GPRESSURE: 1393800 974.577 78.6508 -182.825 58.0047 640.627 45.9051 -46.3842 123.564 -705.661 PRESSAVG: 1393800 542.981 135.342 41.6176 135.342 498.467 -28.6228 61.6659 -31.9614 -1035.12 GPRESSAVG: 1393800 555.897 131.191 33.53 141.926 492.991 -38.1833 67.1536 -30.4066 -1044.7 ENERGY: 1393800 6392.3708 12327.1282 5024.6607 254.2677 -113193.8179 1137.4538 1.0677 0.0000 35328.3893 -52728.4796 309.5254 -88056.8690 -52548.3650 309.4013 -11903.5667 303.1808 455358.9165 2.1091 1.3965 SMD 1393900 -20.7341 -8.08645 -7.40114 0 0 -80.5863 PRESSURE: 1393900 -11829.7 143.445 91.2123 143.445 -11825.3 63.5654 106.545 47.3888 -13313.4 GPRESSURE: 1393900 330.416 89.0724 46.1087 161.884 205.8 117.656 101.962 130.157 -1363.18 PRESSAVG: 1393900 586.017 88.2249 -28.7649 88.2249 476.245 77.925 -11.0602 66.5001 -1122.48 GPRESSAVG: 1393900 585.122 101.956 -33.1588 83.6434 487.68 86.7574 -21.4482 70.9555 -1122.62 ENERGY: 1393900 6396.7951 12231.3740 5098.6241 251.9955 -113200.8626 1143.7099 1.8366 0.0000 35332.5562 -52743.9712 309.5619 -88076.5274 -52561.9435 310.3876 -12322.7908 -275.6543 455565.5724 -20.0734 -16.6055 SMD 1394000 -21.531 -8.1623 -7.49759 0 0 -73.9544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1394000 -11567 319.516 -233.197 319.516 -11511.1 -296.095 -210.715 -308.715 -13634.8 GPRESSURE: 1394000 637.64 115.999 -273.37 192.257 686.999 -387.212 -150.784 -127.863 -1556.55 PRESSAVG: 1394000 616.703 60.7987 -89.2235 60.7987 620.581 -46.8844 -71.9159 -62.7233 -1163.07 GPRESSAVG: 1394000 617.561 50.9527 -87.3415 57.9109 615.298 -45.1731 -68.568 -63.3566 -1158.57 TIMING: 1394000 CPU: 32428.2, 0.0232968/step Wall: 32428.2, 0.0232968/step, 29.807 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1394000 6385.4723 12279.0343 5071.9202 265.5968 -112928.5429 957.8539 1.5647 0.0000 35237.9119 -52729.1887 308.7327 -87967.1006 -52541.3104 310.2940 -12237.6301 -77.3021 455579.5102 24.7365 24.7630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1394000 WRITING COORDINATES TO DCD FILE AT STEP 1394000 WRITING COORDINATES TO RESTART FILE AT STEP 1394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1394000 FINISHED WRITING RESTART VELOCITIES SMD 1394100 -21.3752 -8.13451 -7.25394 0 0 -90.9521 PRESSURE: 1394100 -11753.4 126.898 18.1445 126.898 -11566.4 -192.177 35.9475 -204.488 -13913.6 GPRESSURE: 1394100 474.882 -4.04514 -86.0003 244.478 696.552 -333.474 -300.723 -202.08 -1609.62 PRESSAVG: 1394100 659.199 174.003 -130.66 174.003 590.427 16.2296 -110.625 1.13486 -1164.7 GPRESSAVG: 1394100 649.958 175.655 -131.639 163.211 597.886 18.3766 -109.342 -10.6386 -1166.96 ENERGY: 1394100 6371.9524 12189.2677 5055.9944 267.8785 -113130.1710 1056.9465 2.2511 0.0000 35414.5011 -52771.3793 310.2798 -88185.8804 -52583.0314 310.1523 -12411.1528 -146.0608 454567.7023 28.3080 26.9611 SMD 1394200 -20.805 -7.94356 -7.54694 0 0 -70.6642 PRESSURE: 1394200 -11314.8 -65.9495 127.344 -65.9495 -11687.9 30.9465 145.167 17.3602 -13509.3 GPRESSURE: 1394200 723.301 -88.2575 -112.185 29.7525 400.327 77.8938 -36.4488 -75.4603 -1041.44 PRESSAVG: 1394200 640.618 43.265 20.4525 43.265 598.88 74.8401 38.4295 62.2674 -1287.5 GPRESSAVG: 1394200 642.605 40.5939 18.1446 52.7893 597.956 58.0464 43.1668 71.7308 -1287.64 ENERGY: 1394200 6354.7265 12190.8659 5039.1493 229.7898 -113181.3679 1242.3991 2.2069 0.0000 35259.6360 -52862.5944 308.9230 -88122.2305 -52682.2039 309.9070 -12170.6612 27.3954 454334.9715 -15.9994 -15.6942 SMD 1394300 -20.483 -7.63585 -7.33637 0 0 -85.3641 PRESSURE: 1394300 -11534 -47.9008 68.3874 -47.9008 -11644.4 320.963 78.0902 311.839 -13494.7 GPRESSURE: 1394300 683.816 23.8075 120.714 -118.171 507.623 286.358 57.6348 163.781 -1297.41 PRESSAVG: 1394300 600.316 43.8705 31.3806 43.8705 525.043 134.18 41.787 122.928 -1146.58 GPRESSAVG: 1394300 602.22 56.3529 33.3844 47.8491 515.722 145.078 43.1068 110.165 -1143.54 ENERGY: 1394300 6318.0128 12363.4848 5081.8943 242.5434 -113568.4199 1375.4759 2.1794 0.0000 35268.7895 -52916.0398 309.0032 -88184.8293 -52728.3348 309.5558 -12224.3437 -35.3252 454246.8363 -7.0752 -8.5312 SMD 1394400 -21.1862 -7.2577 -7.0239 0 0 -107.144 PRESSURE: 1394400 -11846.6 224.177 122.508 224.177 -11892.7 239.827 141.9 233.909 -13874.6 GPRESSURE: 1394400 445.868 106.215 68.6209 298.821 187.224 127.786 46.9381 -25.5793 -1624.18 PRESSAVG: 1394400 650.147 123.36 101.241 123.36 602.832 95.783 113.244 87.0929 -1249.9 GPRESSAVG: 1394400 655.736 106.928 104.675 117.878 600.952 91.502 111.746 90.5101 -1251.92 ENERGY: 1394400 6317.7962 12127.2530 5022.8953 241.9843 -113360.7120 1113.2758 2.5910 0.0000 35657.2292 -52877.6872 312.4065 -88534.9164 -52682.0507 310.1117 -12537.9527 -330.3626 455389.1840 1.0255 1.5897 SMD 1394500 -21.1041 -7.89802 -7.55306 0 0 -70.4474 PRESSURE: 1394500 -11428.4 -126.556 244.453 -126.556 -10804.9 118.376 255.641 115.089 -13140.2 GPRESSURE: 1394500 811.168 106.4 20.5282 159.157 985.796 -30.7752 110.209 142.45 -1043.48 PRESSAVG: 1394500 590.676 76.4844 116.463 76.4844 479.052 12.6702 132.502 11.0842 -1081.16 GPRESSAVG: 1394500 586.199 82.8829 105.294 76.7464 476.802 13.8746 136.979 11.4154 -1080.67 ENERGY: 1394500 6402.4929 12254.8264 5065.5008 231.7639 -113228.1247 1163.3152 3.0851 0.0000 35213.3720 -52893.7683 308.5177 -88107.1403 -52708.4045 310.0897 -11791.1574 251.1621 455396.2483 -3.8102 -5.8900 SMD 1394600 -21.01 -8.30293 -8.1474 0 0 -29.2231 PRESSURE: 1394600 -11721.7 4.8991 239.725 4.8991 -11640.2 262.969 261.895 261.232 -13263.7 GPRESSURE: 1394600 677.893 172.243 211.758 67.5549 491.98 148.321 -26.1946 18.5445 -1165.89 PRESSAVG: 1394600 603.786 76.1363 76.9219 76.1363 407.862 -41.5591 97.2425 -43.836 -1161.5 GPRESSAVG: 1394600 615.42 84.9461 74.7189 71.0288 414.226 -39.352 92.01 -45.0905 -1159.6 ENERGY: 1394600 6451.5015 12244.9137 5026.4100 245.0996 -113360.2741 1282.2166 3.4836 0.0000 35179.1622 -52927.4868 308.2179 -88106.6490 -52746.8255 309.5426 -12208.5249 1.3285 455422.1357 -49.9512 -43.3185 SMD 1394700 -20.3426 -8.36392 -8.14273 0 0 -29.6167 PRESSURE: 1394700 -12036.8 514.745 57.6168 514.745 -11829.8 249.938 73.7675 241.009 -12856.5 GPRESSURE: 1394700 303.205 416.77 1.62565 524.633 374.5 156.958 256.958 216.213 -885.523 PRESSAVG: 1394700 578.263 182.129 137.391 182.129 514.25 64.7554 154.433 59.8232 -1094.58 GPRESSAVG: 1394700 579.896 178.525 151.166 178.689 514.011 62.7538 147.389 60.5776 -1092.46 ENERGY: 1394700 6479.8139 12332.7792 5029.8376 249.6524 -113335.6224 1174.5040 4.9147 0.0000 35136.6990 -52927.4218 307.8459 -88064.1208 -52746.3293 309.2609 -12241.0410 -69.2725 455515.5837 -0.6879 0.4811 SMD 1394800 -19.9758 -7.66501 -7.9996 0 0 -39.6309 PRESSURE: 1394800 -11914.5 -32.5988 24.7166 -32.5988 -12153 252.855 46.4559 240.958 -13455.8 GPRESSURE: 1394800 398.72 16.7039 -13.3708 29.2225 250.547 113.384 -101.678 276.228 -1258.47 PRESSAVG: 1394800 583.165 166.572 142.289 166.572 573.149 1.15881 158.795 -8.85256 -1091.12 GPRESSAVG: 1394800 568.024 159.639 140.571 179.356 576.707 -1.53346 157.828 -10.2453 -1092.28 ENERGY: 1394800 6478.2940 12242.6131 5006.0555 251.9044 -113076.4068 892.0626 4.7059 0.0000 35217.5984 -52983.1729 308.5547 -88200.7713 -52797.5619 309.0960 -12507.7708 -203.0679 455796.3485 21.7324 17.4840 SMD 1394900 -20.569 -7.79873 -7.73365 0 0 -58.1782 PRESSURE: 1394900 -12211.3 288.108 59.6584 288.108 -11715.8 215.039 68.6529 206.945 -13354.2 GPRESSURE: 1394900 343.698 258.301 -33.1547 380.671 527.037 15.3381 213.564 -38.9151 -1043.83 PRESSAVG: 1394900 519.757 129.938 175.325 129.938 558.786 96.5897 195.538 84.4858 -1074.85 GPRESSAVG: 1394900 520.336 139.73 180.321 125.319 560.605 90.3302 199.283 83.2916 -1081.27 ENERGY: 1394900 6432.4173 12414.9921 5036.8195 240.8287 -113159.3733 899.3050 2.5020 0.0000 35136.2019 -52996.3068 307.8415 -88132.5086 -52813.0878 309.4393 -12427.0847 -57.7000 455083.5314 1.2324 -0.1090 SMD 1395000 -20.7634 -8.0633 -7.58627 0 0 -68.4875 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1395000 -11348.8 -88.7108 61.5374 -88.7108 -11680.7 -127.701 60.9941 -140.082 -12737.2 GPRESSURE: 1395000 901.781 43.5385 -16.638 117.854 719.989 -161.758 0.575273 -161.31 -586.857 PRESSAVG: 1395000 670.339 134.311 75.3592 134.311 399.4 28.4155 82.5533 19.7008 -1070.99 GPRESSAVG: 1395000 671.263 127.784 65.8486 138.895 398.781 34.08 83.9496 32.0755 -1074.01 TIMING: 1395000 CPU: 32451.5, 0.0233142/step Wall: 32451.5, 0.0233142/step, 29.8228 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1395000 6430.7157 12261.3925 5059.8836 259.9300 -113200.2202 1026.6732 2.1587 0.0000 35252.0891 -52907.3774 308.8569 -88159.4665 -52720.2526 309.4299 -11922.2120 344.9711 453665.1475 -0.4162 -1.3231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1395000 WRITING COORDINATES TO DCD FILE AT STEP 1395000 WRITING COORDINATES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART VELOCITIES SMD 1395100 -20.4605 -7.69464 -7.32781 0 0 -86.5146 PRESSURE: 1395100 -11169.4 -70.0116 161.173 -70.0116 -11490.1 216.278 170.411 198.25 -13350.5 GPRESSURE: 1395100 767.26 45.3886 121.869 183.399 470.769 149.36 64.2586 -41.5662 -943.04 PRESSAVG: 1395100 581.74 97.0605 119.937 97.0605 515.333 41.6073 125.671 23.5704 -1063.77 GPRESSAVG: 1395100 576.881 101.094 119.624 100.331 515.967 49.8848 131.304 4.83626 -1059.53 ENERGY: 1395100 6407.0162 12313.3981 5006.7077 254.9604 -112965.3999 880.8712 1.1281 0.0000 35230.6484 -52870.6698 308.6690 -88101.3181 -52689.9083 309.9561 -12003.3421 98.3299 454942.5104 11.1003 11.1070 SMD 1395200 -20.6898 -8.13965 -7.47966 0 0 -76.0335 PRESSURE: 1395200 -11383.4 404.828 292.199 404.828 -11704.7 -79.5283 305.46 -84.125 -13420.3 GPRESSURE: 1395200 641.561 242.929 250.649 234.126 507.446 -115.51 308.97 -136.284 -1048.63 PRESSAVG: 1395200 644.903 104.007 37.2473 104.007 488.022 103.583 48.1147 89.22 -1085.58 GPRESSAVG: 1395200 654.361 101.971 44.81 96.6713 486.044 99.5132 36.8673 89.5739 -1078 ENERGY: 1395200 6432.9754 12242.5376 5038.8664 227.9343 -113125.0704 1096.7267 1.1728 0.0000 35222.5500 -52862.3073 308.5981 -88084.8573 -52678.1671 309.7480 -12169.4543 33.4594 455198.4522 15.7811 20.8014 SMD 1395300 -20.711 -8.42057 -7.33501 0 0 -86.1534 PRESSURE: 1395300 -11429 182.867 101.261 182.867 -12016.2 -1.30346 115.242 -1.52958 -13120.2 GPRESSURE: 1395300 707.5 215.941 -54.1025 229.431 430.378 -49.631 152.34 -22.3709 -1114.53 PRESSAVG: 1395300 681.21 35.0884 -32.7512 35.0884 452.213 80.3564 -17.0549 77.9437 -1223.76 GPRESSAVG: 1395300 677.945 23.8942 -37.169 45.8388 454.84 80.1095 -4.80595 88.4311 -1233.02 ENERGY: 1395300 6331.6334 12208.0886 5063.2554 249.0659 -113460.2256 1214.5231 1.3719 0.0000 35522.0050 -52870.2823 311.2217 -88392.2873 -52679.2572 310.0121 -12188.4618 7.7826 454511.8124 -30.1136 -33.4103 SMD 1395400 -20.2702 -8.29188 -7.33436 0 0 -86.268 PRESSURE: 1395400 -11864.2 -136.777 -31.3294 -136.777 -11997.2 241.31 -15.5731 237.564 -12957 GPRESSURE: 1395400 373.347 66.5827 -79.3361 -61.4365 249.818 164.467 -2.68255 137.091 -1203.29 PRESSAVG: 1395400 692.184 62.7852 -28.0675 62.7852 431.395 56.8944 -11.9121 52.6443 -1068.81 GPRESSAVG: 1395400 697.81 77.7995 -25.3601 61.0785 434.682 54.0161 -18.4876 49.6729 -1067.29 ENERGY: 1395400 6406.5882 12188.3089 5062.3952 253.2507 -113130.7285 961.4613 0.9771 0.0000 35298.3904 -52959.3567 309.2625 -88257.7471 -52769.4364 309.3072 -12272.8184 -193.3747 454760.7338 18.2581 21.7338 SMD 1395500 -19.9473 -8.05595 -7.40493 0 0 -81.434 PRESSURE: 1395500 -11807.8 -461.979 -110.964 -461.979 -12111.5 -349.725 -107.996 -357.738 -13751.5 GPRESSURE: 1395500 278.534 -390.198 -204.974 -206.109 -39.7535 -161.463 -10.9877 -166.393 -1674.83 PRESSAVG: 1395500 624.38 -94.8231 -36.6635 -94.8231 590.366 -67.8128 -26.5627 -74.4312 -1187.43 GPRESSAVG: 1395500 616.701 -104.159 -41.589 -103.909 583.714 -60.3846 -24.2992 -86.5536 -1185.16 ENERGY: 1395500 6327.9620 12291.4000 4964.0791 255.7618 -113108.4246 966.2825 0.6117 0.0000 35356.3479 -52945.9796 309.7703 -88302.3275 -52755.2286 308.9259 -12556.9456 -478.6830 455068.1222 9.1056 5.0837 SMD 1395600 -20.2313 -7.87369 -7.65731 0 0 -63.9685 PRESSURE: 1395600 -12033.6 163.29 153.894 163.29 -11950 150.946 161.862 150.101 -13162.6 GPRESSURE: 1395600 262.409 253.878 74.2186 256.495 326.168 59.2412 65.5582 32.7351 -1103.64 PRESSAVG: 1395600 627.753 -0.214638 38.3061 -0.214638 548.566 78.0935 45.1247 71.9409 -1108.3 GPRESSAVG: 1395600 623.488 5.193 42.8207 3.9637 550.649 68.9707 48.7852 77.832 -1110.78 ENERGY: 1395600 6453.8955 12247.3919 4976.2774 265.9508 -113137.6957 1013.9638 1.3693 0.0000 35278.1725 -52900.6747 309.0854 -88178.8472 -52713.5714 310.0446 -12382.0765 -171.6874 455416.7047 22.6741 21.1197 SMD 1395700 -20.4796 -7.77626 -8.26287 0 0 -21.9643 PRESSURE: 1395700 -11310.9 -15.5477 -104.008 -15.5477 -11789.3 85.7837 -94.1015 99.2896 -13208 GPRESSURE: 1395700 661.485 210.279 32.8051 70.467 401.256 140.13 -50.5411 44.36 -824.594 PRESSAVG: 1395700 712.863 50.404 52.417 50.404 470.266 10.3781 59.5566 16.1423 -1227.18 GPRESSAVG: 1395700 719.135 45.1998 50.4439 51.7099 467.049 14.2025 65.8332 29.4559 -1224.32 ENERGY: 1395700 6409.9988 12373.4461 4965.6817 262.8247 -113246.8020 1119.7107 2.6713 0.0000 35369.3621 -52743.1066 309.8844 -88112.4687 -52556.4447 309.5949 -12102.7265 79.3822 454837.0303 -14.6837 -12.7115 SMD 1395800 -20.4975 -7.96463 -8.38927 0 0 -13.2516 PRESSURE: 1395800 -11184 74.3545 -193.653 74.3545 -12031.5 211.954 -182.41 228.212 -13472.8 GPRESSURE: 1395800 734.915 181.384 132.558 123.254 66.7936 209.458 -43.9081 227.511 -1185.06 PRESSAVG: 1395800 773.042 97.3171 4.02723 97.3171 322.895 -1.02586 13.9764 15.5891 -1061.62 GPRESSAVG: 1395800 769.971 96.6174 13.4047 95.7896 323.113 -1.09744 2.12079 14.1227 -1060.89 ENERGY: 1395800 6360.6660 12238.7238 5021.7160 230.9348 -112719.4987 836.4881 2.1748 0.0000 35236.3420 -52792.4531 308.7189 -88028.7951 -52603.0276 309.8599 -12229.4220 -127.7841 456201.3781 11.4395 10.7316 SMD 1395900 -21.078 -8.07829 -8.24616 0 0 -23.2641 PRESSURE: 1395900 -11058.3 -706.132 -81.9179 -706.132 -11973.7 120.83 -85.2736 127.903 -13048.7 GPRESSURE: 1395900 1148.78 -214.704 108.107 -262.616 368.067 93.9788 235.839 31.1444 -954.462 PRESSAVG: 1395900 676.983 15.9422 1.78907 15.9422 416.998 42.1135 2.37891 54.2202 -1242.48 GPRESSAVG: 1395900 681.422 25.5489 -8.41746 21.1816 417.735 39.0166 8.10503 54.7119 -1238.93 ENERGY: 1395900 6497.5974 12151.4497 5101.5480 256.0587 -113211.9306 1253.8406 0.9707 0.0000 35216.3644 -52734.1010 308.5439 -87950.4655 -52555.4550 309.3736 -12026.9047 187.4609 455035.5826 -49.4985 -46.5902 SMD 1396000 -21.3283 -8.29683 -7.80535 0 0 -53.9605 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1396000 -11655.9 -520.563 247.713 -520.563 -12371.7 -149.114 255.034 -148.64 -13881.4 GPRESSURE: 1396000 512.926 -279.163 92.2819 -333.664 -69.3708 4.74435 240.084 -30.1708 -1705.86 PRESSAVG: 1396000 782.885 -15.9202 30.0092 -15.9202 359.266 65.8508 34.2987 68.8318 -1078.85 GPRESSAVG: 1396000 779.029 -6.46632 27.0724 -25.1699 362.208 72.3549 30.9207 68.455 -1086.48 TIMING: 1396000 CPU: 32474.9, 0.0233843/step Wall: 32474.9, 0.0233843/step, 29.9059 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1396000 6369.0622 12229.4427 5042.4530 244.4996 -112863.6097 740.2164 1.3518 0.0000 35524.7517 -52711.8323 311.2458 -88236.5840 -52518.9490 309.8158 -12636.3118 -420.7687 455556.1190 21.1020 18.2537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1396000 WRITING COORDINATES TO DCD FILE AT STEP 1396000 WRITING COORDINATES TO RESTART FILE AT STEP 1396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1396000 FINISHED WRITING RESTART VELOCITIES SMD 1396100 -20.6028 -7.6206 -7.77431 0 0 -56.1869 PRESSURE: 1396100 -11138.6 86.2855 280.959 86.2855 -11613.7 -134.122 294.294 -146.637 -13062.8 GPRESSURE: 1396100 869.812 -3.73633 288.696 75.0724 680.672 -115.136 188.638 -21.1009 -1054.56 PRESSAVG: 1396100 752.969 -37.6336 10.6873 -37.6336 358.056 74.13 21.9754 70.6535 -1166.85 GPRESSAVG: 1396100 752.792 -53.485 14.8209 -35.0025 357.62 72.0481 15.3412 67.9683 -1174.26 ENERGY: 1396100 6409.5667 12252.1638 4996.4757 238.1513 -113034.0791 1165.9230 0.9805 0.0000 35134.5500 -52836.2681 307.8271 -87970.8181 -52647.9984 309.0678 -11938.3819 165.3071 455505.8018 -18.6085 -21.2837 SMD 1396200 -20.4746 -8.61831 -7.77131 0 0 -56.4649 PRESSURE: 1396200 -11780.3 -122.877 6.59891 -122.877 -11952.1 -323.05 21.3497 -345.461 -13015.7 GPRESSURE: 1396200 480.995 -90.2099 32.4599 -102.137 195.132 -139.833 -16.2204 -249.68 -1114.87 PRESSAVG: 1396200 633.217 -3.1224 33.6424 -3.1224 335.397 -80.9249 48.0015 -99.2846 -991.342 GPRESSAVG: 1396200 634.104 2.4795 36.7294 -6.52232 333.655 -85.188 52.9437 -93.9995 -982.979 ENERGY: 1396200 6356.5702 12194.5129 4989.1913 253.4354 -113282.5955 1199.1709 2.0990 0.0000 35424.4150 -52863.2008 310.3667 -88287.6157 -52669.8789 309.5349 -12249.3621 -146.2463 456153.2081 -7.5762 -5.0733 LDB: ============= START OF LOAD BALANCING ============== 32523.9 LDB: ============== END OF LOAD BALANCING =============== 32523.9 SMD 1396300 -20.7572 -8.51267 -7.98116 0 0 -41.9541 PRESSURE: 1396300 -11028.8 -113.669 108.392 -113.669 -11348.5 -384.081 110.331 -412.271 -13103.5 GPRESSURE: 1396300 974.579 -199.688 61.5803 118.692 583.054 -250.348 234.992 -268.579 -1220.62 PRESSAVG: 1396300 725.744 8.22484 13.0944 8.22484 363.328 13.626 19.3622 -12.6454 -1090.55 GPRESSAVG: 1396300 718.775 8.58829 13.9683 18.4896 359.109 20.0579 25.0282 -21.5435 -1086.05 ENERGY: 1396300 6363.1177 12186.2420 5013.6520 253.0921 -113248.0141 1298.9000 2.2788 0.0000 35290.3974 -52840.3342 309.1925 -88130.7316 -52648.0698 309.9707 -11826.9354 112.3391 457250.9162 -0.4942 -2.7209 LDB: ============= START OF LOAD BALANCING ============== 32526.2 LDB: TIME 32526.2 LOAD: AVG 1.5416 MAX 1.58829 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25875 LDB: TIME 32526.2 LOAD: AVG 1.5416 MAX 1.58829 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25875 LDB: ============== END OF LOAD BALANCING =============== 32526.2 SMD 1396400 -20.5195 -8.24302 -8.19152 0 0 -27.4083 PRESSURE: 1396400 -11165.2 321.849 172.406 321.849 -11607 -408.109 179.31 -421.135 -13339 GPRESSURE: 1396400 873.035 195.847 120.855 274.808 380.284 -209.722 -4.95993 -183.768 -1220.78 PRESSAVG: 1396400 669.362 17.8279 136.345 17.8279 546.673 -86.4794 141.27 -106.789 -1131.06 GPRESSAVG: 1396400 677.747 14.8239 127.298 19.53 545.682 -95.2703 132.98 -95.3609 -1130.5 ENERGY: 1396400 6443.3625 12155.5504 5020.5768 276.4683 -113291.4041 1404.9619 1.0596 0.0000 35175.4084 -52814.0162 308.1851 -87989.4246 -52626.5620 309.4146 -12037.0608 10.8450 455892.3307 28.3242 30.9751 SMD 1396500 -19.9878 -7.84446 -7.71 0 0 -60.933 PRESSURE: 1396500 -11581.3 -291.83 222.53 -291.83 -11763.8 124.219 224.84 115.598 -13129.1 GPRESSURE: 1396500 532.613 -60.1307 188 -138.428 318.955 134.28 81.7767 -13.1758 -1046.26 PRESSAVG: 1396500 731.9 90.8307 64.5935 90.8307 402.137 1.39697 70.8898 -8.88718 -1217.42 GPRESSAVG: 1396500 735.699 86.2494 66.0668 88.0644 403.448 6.43105 63.5429 -8.96561 -1212.27 ENERGY: 1396500 6389.1584 12194.7388 5037.8283 258.7406 -113206.6889 1246.5023 0.7746 0.0000 35307.7176 -52771.2283 309.3443 -88078.9459 -52582.4639 309.4768 -12158.0501 -64.8967 456421.6231 -27.7943 -24.3750 SMD 1396600 -20.5979 -7.76961 -7.48742 0 0 -76.467 PRESSURE: 1396600 -11652.1 -251.569 425.953 -251.569 -11482.2 -12.9658 423.45 -20.3426 -13118.9 GPRESSURE: 1396600 638.932 -214.372 312.705 -177.886 523.869 84.478 80.1276 45.5863 -1108.57 PRESSAVG: 1396600 582.308 -105.413 32.0443 -105.413 532.462 5.42752 29.3694 -1.42958 -1095.65 GPRESSAVG: 1396600 581.233 -109.593 31.1078 -101.091 534.857 8.93983 44.7545 -23.5347 -1103.4 ENERGY: 1396600 6432.8539 12204.4539 4989.9366 241.5724 -113139.4822 1040.5555 1.2653 0.0000 35535.5425 -52693.3022 311.3403 -88228.8447 -52504.1034 309.8934 -12084.3906 18.0755 456396.5992 6.3737 4.2286 SMD 1396700 -21.1426 -7.53128 -7.41903 0 0 -81.2885 PRESSURE: 1396700 -11730.2 -85.8043 296.541 -85.8043 -12502.1 57.2176 291.853 56.7518 -13342.1 GPRESSURE: 1396700 846.441 -2.44946 149.71 -108.47 -20.6567 101.294 73.0623 -35.3861 -1160.24 PRESSAVG: 1396700 618.897 58.8026 144.339 58.8026 477.144 -50.8909 137.576 -52.1272 -1087.44 GPRESSAVG: 1396700 620.033 71.5129 148.995 52.6735 474.443 -55.5969 127.945 -43.2923 -1089.1 ENERGY: 1396700 6409.3365 12170.1182 4996.7471 240.7633 -113245.2312 1258.0575 1.9117 0.0000 35477.6407 -52690.6563 310.8330 -88168.2970 -52509.4206 310.7313 -12524.7753 -111.4864 456268.9722 2.8680 1.7915 SMD 1396800 -21.1582 -7.39639 -7.58959 0 0 -69.5077 PRESSURE: 1396800 -11024.5 356.383 452.676 356.383 -11577.6 -137.942 446.258 -145.593 -12641.4 GPRESSURE: 1396800 1260.19 211.801 408.03 94.8238 993.595 165.472 342.388 -138.739 -437.48 PRESSAVG: 1396800 621.009 98.1585 59.3933 98.1585 395.172 -58.5415 53.9819 -64.08 -1043.25 GPRESSAVG: 1396800 618.581 96.2024 63.6171 85.845 395.472 -46.9188 56.8604 -56.5063 -1039.04 ENERGY: 1396800 6372.9660 12351.1299 5040.1191 245.3599 -113444.6039 1579.1322 2.9457 0.0000 35118.0651 -52734.8862 307.6826 -87852.9513 -52549.5558 309.8050 -11747.8255 605.4344 456497.9255 -9.0236 -8.3295 SMD 1396900 -21.0265 -7.76445 -7.99677 0 0 -41.2867 PRESSURE: 1396900 -11949.1 407.128 -50.6646 407.128 -11774 84.0327 -59.4013 71.5739 -14167.8 GPRESSURE: 1396900 308.704 323.847 106.996 224.16 454.97 144.541 -131.111 22.7553 -1527.2 PRESSAVG: 1396900 689.9 5.46762 63.9586 5.46762 531.109 28.5799 56.399 18.31 -1156.73 GPRESSAVG: 1396900 681.21 2.18702 62.3972 21.1846 535.416 19.7 68.7009 8.0664 -1158.59 ENERGY: 1396900 6411.1136 12363.1072 4981.4391 232.5711 -113121.6211 1067.1166 2.3071 0.0000 35272.6870 -52791.2795 309.0373 -88063.9664 -52605.9999 309.6236 -12630.2994 -254.5088 456852.9939 21.4245 19.3457 SMD 1397000 -20.6674 -8.16938 -7.86354 0 0 -50.6127 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1397000 -11851.6 242.092 -42.1919 242.092 -11996.7 -21.1256 -47.4724 -38.0279 -13403.6 GPRESSURE: 1397000 384.394 -0.349892 155.353 127.62 205.004 -128.168 -35.8573 31.104 -1197.19 PRESSAVG: 1397000 636.527 25.5884 53.7423 25.5884 567.462 8.7692 46.5197 -6.37256 -1157.53 GPRESSAVG: 1397000 642.757 21.5588 58.9271 22.8741 556.848 8.31996 34.2409 -2.03329 -1154 TIMING: 1397000 CPU: 32498.1, 0.0232272/step Wall: 32498.1, 0.0232272/step, 29.6986 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1397000 6305.9210 12206.1244 5063.9895 251.2446 -113136.5182 1048.6606 1.7175 0.0000 35461.1566 -52797.7039 310.6886 -88258.8605 -52610.7138 309.6482 -12417.2998 -202.5966 455790.2721 15.4850 15.2003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1397000 WRITING COORDINATES TO DCD FILE AT STEP 1397000 WRITING COORDINATES TO RESTART FILE AT STEP 1397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1397000 FINISHED WRITING RESTART VELOCITIES SMD 1397100 -20.9161 -8.13482 -7.4205 0 0 -81.4642 PRESSURE: 1397100 -10474.5 278.72 -332.978 278.72 -11643 -116.867 -337.212 -131.224 -13390.5 GPRESSURE: 1397100 1386.59 45.2102 -162.86 224.254 349.083 -73.7761 -210.034 -215.201 -1137.27 PRESSAVG: 1397100 679.418 103.215 -75.1256 103.215 570.887 -114.083 -75.9816 -129.741 -1177.46 GPRESSAVG: 1397100 684.467 106.363 -87.3029 106.015 569.676 -114.241 -73.6918 -124.971 -1183.99 ENERGY: 1397100 6400.6880 12109.8560 5048.3924 255.3347 -113174.4461 1408.6023 1.1443 0.0000 35278.9372 -52671.4913 309.0921 -87950.4285 -52489.2441 309.5412 -11835.9765 199.4670 455973.0606 24.2821 23.3841 SMD 1397200 -21.1567 -7.79922 -7.47994 0 0 -77.4035 PRESSURE: 1397200 -11185.2 -8.38886 -324.627 -8.38886 -11511.2 -265.024 -334.841 -280.371 -13386.3 GPRESSURE: 1397200 722.159 -204.174 -24.1514 -202.585 412.493 -205.546 -118.633 -253.88 -1337.16 PRESSAVG: 1397200 736.982 41.1531 11.1474 41.1531 416.334 -61.6468 4.34843 -77.8191 -1137.63 GPRESSAVG: 1397200 725.349 46.7118 13.1083 37.705 424.641 -54.388 9.19256 -88.726 -1127.55 ENERGY: 1397200 6402.6424 12299.4507 5044.3599 242.1879 -113096.2545 1161.6929 2.3420 0.0000 35270.3699 -52673.2088 309.0170 -87943.5787 -52484.4265 309.5934 -12027.5821 -67.5031 456672.9145 5.2275 7.4811 SMD 1397300 -20.9728 -7.38472 -7.5872 0 0 -70.0211 PRESSURE: 1397300 -11856.2 301.536 -118.507 301.536 -12085.3 90.763 -130.501 83.0875 -13999.2 GPRESSURE: 1397300 593.15 308.99 29.5174 220.122 257.747 65.8082 136.041 29.9091 -1575.8 PRESSAVG: 1397300 700.376 102.979 -47.2877 102.979 443.022 -57.5744 -62.434 -67.6163 -1163.42 GPRESSAVG: 1397300 716.835 95.998 -47.4831 102.364 445.196 -70.0348 -62.4803 -60.2598 -1169.41 ENERGY: 1397300 6515.3626 12063.0631 5058.7304 249.0281 -113327.0779 1417.4636 1.5892 0.0000 35418.8137 -52603.0273 310.3176 -88021.8409 -52418.9241 310.6037 -12646.8852 -241.6354 456447.7120 -6.6751 -2.4582 SMD 1397400 -20.7565 -7.76511 -7.25075 0 0 -93.4664 PRESSURE: 1397400 -11660.7 -125.335 193.47 -125.335 -11287 -210.643 182.891 -224.183 -13735.6 GPRESSURE: 1397400 569.234 -77.5962 193.493 133.948 676.069 -224.897 207.393 -238.448 -1344.89 PRESSAVG: 1397400 728.688 60.5811 -1.70947 60.5811 476.697 -109.682 -12.6243 -119.24 -1134.31 GPRESSAVG: 1397400 717.411 62.003 -4.26019 64.3426 470.818 -98.5372 -14.5933 -120.283 -1127.95 ENERGY: 1397400 6340.0971 12351.6717 5026.6771 252.1210 -113180.8665 1168.4913 2.1417 0.0000 35442.4132 -52597.2532 310.5244 -88039.6664 -52409.6077 310.3745 -12227.7525 -33.1958 456518.8023 23.6920 20.0944 SMD 1397500 -20.5056 -8.34021 -7.67737 0 0 -63.895 PRESSURE: 1397500 -11396.6 302.782 222.439 302.782 -11885.2 -281.359 215.681 -294.277 -13687.3 GPRESSURE: 1397500 778.347 100.666 44.537 211.011 425.795 -109.143 81.8429 -200.91 -1404.38 PRESSAVG: 1397500 767.944 53.3354 173.423 53.3354 464.741 -92.1168 166.522 -105.98 -1319.44 GPRESSAVG: 1397500 762.789 53.4928 164.705 52.1686 465.058 -96.0589 159.487 -100.636 -1317.94 ENERGY: 1397500 6381.0890 12263.7495 5099.1791 247.5104 -113540.7021 1355.2616 1.8801 0.0000 35575.3413 -52616.6911 311.6890 -88192.0324 -52429.8978 310.7664 -12323.0453 -66.7473 455780.6840 -28.9198 -30.0293 SMD 1397600 -20.441 -8.05585 -8.56931 0 0 -1.9933 PRESSURE: 1397600 -10528.5 -143.096 248.586 -143.096 -11300.1 -442.179 243.086 -459.377 -13635.9 GPRESSURE: 1397600 1210.58 0.734648 24.7477 -163.861 691.55 -209.181 -183.684 -295.468 -1376.09 PRESSAVG: 1397600 651.587 53.7602 6.85737 53.7602 592.778 -38.8002 -1.23173 -52.4373 -1267.87 GPRESSAVG: 1397600 663.02 48.8616 13.1918 61.0702 594.039 -35.6119 -2.70826 -59.7232 -1270.07 ENERGY: 1397600 6450.7590 12342.7066 5001.3646 267.6843 -113147.4033 1113.6794 1.7738 0.0000 35381.4002 -52588.0355 309.9898 -87969.4357 -52403.8587 310.9890 -11821.4912 175.3478 456112.7297 -7.8350 -4.3367 SMD 1397700 -20.5583 -7.5397 -8.28122 0 0 -22.079 PRESSURE: 1397700 -11281.9 151.585 227.234 151.585 -11462.7 -290.845 228.449 -307.946 -13230.6 GPRESSURE: 1397700 583.699 53.6442 140.757 133.408 477.54 -29.7453 137.653 -161.891 -1173.97 PRESSAVG: 1397700 737.753 13.5942 24.8578 13.5942 537.541 -51.7229 24.789 -71.5025 -1213.72 GPRESSAVG: 1397700 723.197 9.43194 29.6606 3.11752 535.336 -58.1676 28.8104 -63.3528 -1212.35 ENERGY: 1397700 6458.0956 12061.3814 5042.1634 250.0613 -113182.6699 1237.3934 2.0755 0.0000 35357.5022 -52773.9972 309.7804 -88131.4994 -52585.9118 309.7908 -11991.7367 -37.5783 456518.9075 20.5257 15.3928 SMD 1397800 -21.1209 -7.34309 -8.13741 0 0 -32.1404 PRESSURE: 1397800 -11191 -357.061 -89.737 -357.061 -11341.1 -366.744 -91.8203 -388.198 -13669.7 GPRESSURE: 1397800 613.168 -304.073 -109.315 -413.376 422.496 -128.818 1.31005 -184.586 -1162.77 PRESSAVG: 1397800 756.195 39.3142 23.206 39.3142 551.73 -102.493 27.6853 -123.488 -1295.49 GPRESSAVG: 1397800 767.962 42.473 25.8623 39.2711 549.39 -103.847 28.5842 -130.293 -1296.45 ENERGY: 1397800 6325.9431 12162.1174 5037.6823 227.9061 -113134.2749 1327.8725 2.1319 0.0000 35290.1132 -52760.5084 309.1900 -88050.6216 -52576.4486 309.9487 -12067.2603 -42.3687 457177.3256 4.1458 6.9662 SMD 1397900 -21.401 -7.5057 -8.15561 0 0 -30.9452 PRESSURE: 1397900 -11691.2 -110.567 356.586 -110.567 -11388.5 -409.754 350.388 -432.667 -13586.1 GPRESSURE: 1397900 452.857 10.3549 344.921 -17.5673 458.939 -273.523 36.5391 -132.148 -1099.5 PRESSAVG: 1397900 683.782 -37.2704 128.355 -37.2704 604.207 -32.9059 126.561 -55.1176 -1263.98 GPRESSAVG: 1397900 687.467 -22.0751 126.786 -33.0145 603.944 -37.3878 130.857 -46.2533 -1261.58 ENERGY: 1397900 6401.2077 12240.6038 5006.8068 257.8293 -113197.3160 1231.3687 1.6842 0.0000 35410.5222 -52647.2934 310.2450 -88057.8155 -52459.6203 310.0745 -12221.9194 -62.5690 456815.4639 8.0033 9.9443 SMD 1398000 -21.4488 -7.52561 -7.62241 0 0 -68.061 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1398000 -11289.7 -369.876 272.962 -369.876 -11964.7 -382.128 278.159 -393.256 -13373.8 GPRESSURE: 1398000 924.939 -237.348 341.953 -408.142 410.153 -201.986 291.554 -326.644 -1137.31 PRESSAVG: 1398000 760.536 -13.8297 110.884 -13.8297 531.256 -210.616 113.352 -228.289 -1399.86 GPRESSAVG: 1398000 755.127 -20.1769 112.478 -15.6818 532.681 -205.095 108.148 -232.435 -1407.43 TIMING: 1398000 CPU: 32521.4, 0.0232615/step Wall: 32521.4, 0.0232615/step, 29.7359 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1398000 6518.1541 12330.5579 5003.4351 242.6225 -113192.9860 1142.7258 1.9326 0.0000 35171.0333 -52782.5248 308.1467 -87953.5580 -52607.4185 310.1157 -12209.4050 65.9282 456074.3153 -36.0229 -39.8737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1398000 WRITING COORDINATES TO DCD FILE AT STEP 1398000 WRITING COORDINATES TO RESTART FILE AT STEP 1398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1398000 FINISHED WRITING RESTART VELOCITIES SMD 1398100 -20.6951 -7.77859 -7.72365 0 0 -61.0965 PRESSURE: 1398100 -11383.9 76.4213 64.0421 76.4213 -12023.7 -224.619 64.5714 -229.079 -13376.5 GPRESSURE: 1398100 816.534 124.021 25.0292 146.839 219.399 -190.092 248.197 -357.117 -1276.34 PRESSAVG: 1398100 814.057 44.4826 78.1583 44.4826 398.943 -40.4736 83.006 -46.7123 -1186.63 GPRESSAVG: 1398100 812.99 39.0693 68.6793 41.7043 402.935 -34.841 89.3402 -53.4687 -1188.25 ENERGY: 1398100 6399.7801 12183.0477 5020.3376 228.0303 -113205.7687 1027.9446 2.2680 0.0000 35454.6637 -52889.6968 310.6317 -88344.3605 -52698.3688 309.5154 -12261.3618 -80.1355 456421.3640 8.7907 9.2262 SMD 1398200 -20.4434 -8.22294 -7.86069 0 0 -51.6442 PRESSURE: 1398200 -11158.4 241.357 297.457 241.357 -11487.1 112.097 301.576 99.3422 -13093.5 GPRESSURE: 1398200 859.479 231.461 89.9702 153.921 543.691 -35.0165 314.746 -134.495 -1052.56 PRESSAVG: 1398200 794.104 34.6844 49.0361 34.6844 424.756 -45.8855 51.4993 -54.1341 -1168.57 GPRESSAVG: 1398200 796.666 41.6939 58.8636 36.142 422.052 -64.7643 44.1228 -41.8452 -1168.27 ENERGY: 1398200 6344.8134 12148.8156 5084.9619 250.7468 -113586.5297 1526.1893 3.0733 0.0000 35352.2022 -52875.7273 309.7340 -88227.9295 -52687.4371 309.8260 -11913.0006 116.8692 454925.1282 16.7620 16.8171 SMD 1398300 -20.5282 -7.90852 -7.79308 0 0 -56.4111 PRESSURE: 1398300 -11436.3 266.632 107.505 266.632 -10938.7 25.0218 124.203 11.7583 -13051.7 GPRESSURE: 1398300 614.265 172.099 26.9547 69.8012 826.519 -89.3509 15.5047 -111.034 -1003.5 PRESSAVG: 1398300 708.42 27.6337 -4.51958 27.6337 433.296 -70.9028 1.64149 -84.011 -1163.94 GPRESSAVG: 1398300 703.329 24.6702 -6.88822 37.3326 438.028 -59.5097 -4.25148 -93.8413 -1162.56 ENERGY: 1398300 6313.5102 12110.2261 5009.4712 267.3230 -113210.4363 1105.6009 2.5164 0.0000 35509.1335 -52892.6550 311.1089 -88401.7885 -52701.2497 309.4222 -11808.8911 145.7598 456015.9658 -7.4074 -7.0684 SMD 1398400 -20.5669 -7.77811 -7.71327 0 0 -62.0262 PRESSURE: 1398400 -11760.9 55.586 -166.315 55.586 -12131.1 -310.823 -158.006 -326.161 -13441.7 GPRESSURE: 1398400 368.741 75.6731 -74.4879 58.1127 74.7852 -116.436 -293.946 -160.678 -1485.57 PRESSAVG: 1398400 686.223 78.6419 112.113 78.6419 608.868 -126.999 123.437 -142.51 -1294.57 GPRESSAVG: 1398400 695.202 78.9715 111.053 71.653 604.514 -124.861 133.062 -141.792 -1294.27 ENERGY: 1398400 6343.6102 12193.1687 5004.3980 247.6927 -113027.6242 923.3357 1.9449 0.0000 35407.4526 -52906.0214 310.2181 -88313.4740 -52713.9666 309.2418 -12444.5504 -347.3471 456875.2413 0.1728 1.8156 SMD 1398500 -20.4505 -8.22599 -7.68908 0 0 -63.7764 PRESSURE: 1398500 -11274 352.863 -133.671 352.863 -11402.8 -466.42 -135.843 -482.868 -12873.7 GPRESSURE: 1398500 994.291 126.814 -121.949 188.495 524.978 -314.832 -119.807 -304.8 -914.091 PRESSAVG: 1398500 585.405 67.3894 36.0932 67.3894 465.432 -80.8903 41.2436 -94.2943 -1164.41 GPRESSAVG: 1398500 586.287 61.4024 34.4286 71.4531 467.922 -72.0282 32.7794 -94.099 -1172.04 ENERGY: 1398500 6437.8178 12199.8492 5035.7018 243.6848 -113361.0244 1326.0651 2.1986 0.0000 35146.0893 -52969.6177 307.9282 -88115.7071 -52788.7804 309.6273 -11850.1871 201.7259 454755.6948 -37.8577 -39.2756 SMD 1398600 -20.8432 -8.35823 -7.60646 0 0 -69.586 PRESSURE: 1398600 -11699.7 168.615 -50.8648 168.615 -11590.9 279.812 -38.9789 266.565 -13735.6 GPRESSURE: 1398600 604 139.987 -101.509 159.684 458.486 212.6 -121.055 -10.3405 -1557.47 PRESSAVG: 1398600 710.944 78.606 70.6463 78.606 578.668 -89.5515 73.7249 -102.809 -1280.67 GPRESSAVG: 1398600 703.657 82.0145 70.6258 77.9541 584.265 -111.685 77.0622 -88.2052 -1279.15 ENERGY: 1398600 6377.4069 12258.7901 5005.7942 256.9405 -113005.0995 906.5315 0.9916 0.0000 35202.2458 -52996.3988 308.4202 -88198.6446 -52811.1320 308.6291 -12342.0695 -164.9929 455907.7059 2.9818 2.9235 SMD 1398700 -20.8449 -7.88085 -7.21669 0 0 -96.7363 PRESSURE: 1398700 -11861.3 -31.1125 -13.4863 -31.1125 -11901.5 127.498 -1.90959 115.388 -13499.3 GPRESSURE: 1398700 595.621 50.8481 52.1477 -98.09 426.506 98.5461 -56.2774 -89.4758 -1319.23 PRESSAVG: 1398700 608.142 -21.6573 46.577 -21.6573 641.339 69.325 59.5759 55.4657 -1207.04 GPRESSAVG: 1398700 610.793 -12.8696 49.8852 -28.6862 631.412 88.2394 67.5267 39.6956 -1197.25 ENERGY: 1398700 6423.1647 12262.1783 4996.4943 261.7203 -113169.5780 1097.3426 0.8800 0.0000 35270.0815 -52857.7163 309.0145 -88127.7978 -52667.7885 309.2827 -12420.6840 -99.0349 455994.4797 14.1484 14.9834 SMD 1398800 -21.0106 -7.66369 -7.31614 0 0 -89.8962 PRESSURE: 1398800 -10987 40.1955 14.1423 40.1955 -11309.3 164.148 12.5212 150.909 -12408.5 GPRESSURE: 1398800 1464.37 75.2583 -130.703 81.9054 1015.23 221.158 39.5574 21.2342 -240.094 PRESSAVG: 1398800 680.778 114.923 50.7281 114.923 547.377 50.5254 55.5376 40.083 -1171.32 GPRESSAVG: 1398800 677.225 112.762 42.2977 109.163 556.334 46.2525 51.999 48.8244 -1178.54 ENERGY: 1398800 6499.0198 12248.5916 5050.8782 248.7833 -113538.6996 1551.2156 1.2919 0.0000 35174.8590 -52764.0603 308.1802 -87938.9193 -52585.0549 309.8498 -11568.2952 746.5050 455224.3170 18.9459 18.3411 SMD 1398900 -21.1253 -7.99967 -7.63876 0 0 -67.5504 PRESSURE: 1398900 -11488.4 91.0472 -115.733 91.0472 -11219.8 301.845 -116.553 286.523 -12829 GPRESSURE: 1398900 798.76 -54.8881 -170.659 117.921 834.367 144.052 -191.498 230.281 -867.692 PRESSAVG: 1398900 685.305 -0.0278077 26.3639 -0.0278077 523.989 102.038 32.2168 85.7661 -1326.5 GPRESSAVG: 1398900 687.219 -1.00202 31.4071 16.5746 517.65 98.7202 15.8561 75.0867 -1324.67 ENERGY: 1398900 6365.7501 12133.8738 5081.3388 272.0276 -112951.5637 1095.9249 0.8703 0.0000 35232.9456 -52768.8327 308.6892 -88001.7783 -52586.6185 309.0474 -11845.7389 255.1449 456857.5915 -39.0689 -39.9336 SMD 1399000 -20.7316 -8.32835 -7.78452 0 0 -57.4925 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1399000 -11802 264.238 -217.858 264.238 -11720.5 151.546 -227.885 138.068 -13422.4 GPRESSURE: 1399000 367.814 212.807 -297.603 311.245 430.913 169.209 -152.142 -2.69492 -1388.97 PRESSAVG: 1399000 623.924 140.422 44.2073 140.422 605.742 96.2358 37.4218 82.2031 -1126.17 GPRESSAVG: 1399000 619.907 133.008 39.9109 128.225 614.388 95.8496 51.4 77.7698 -1131.59 TIMING: 1399000 CPU: 32544.5, 0.02314/step Wall: 32544.5, 0.02314/step, 29.5742 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1399000 6335.2841 12164.3507 5010.5345 255.2050 -113388.0463 1391.9384 1.7385 0.0000 35399.9032 -52829.0918 310.1519 -88228.9950 -52638.6710 310.2451 -12314.9716 -196.7475 456686.2489 34.4986 34.2354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1399000 WRITING COORDINATES TO DCD FILE AT STEP 1399000 WRITING COORDINATES TO RESTART FILE AT STEP 1399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1399000 FINISHED WRITING RESTART VELOCITIES SMD 1399100 -20.6318 -8.06845 -8.05823 0 0 -38.545 PRESSURE: 1399100 -11321.5 279.217 515.137 279.217 -11454.4 -79.0467 496.19 -93.5473 -13148.4 GPRESSURE: 1399100 682.976 239.312 344.102 135.849 507.93 -121.643 164.71 -82.7561 -1032.37 PRESSAVG: 1399100 668.892 140.538 -6.50493 140.538 543.811 102.225 -21.6819 87.4009 -1234.57 GPRESSAVG: 1399100 662.435 137.378 -2.61127 141.304 538.78 104.172 -22.8353 86.3051 -1224.5 ENERGY: 1399100 6324.9245 12147.1028 5016.7090 250.5165 -113273.1595 1297.2569 1.8658 0.0000 35271.9001 -52962.8840 309.0305 -88234.7841 -52781.8644 309.5115 -11974.7690 52.8440 456927.5258 -7.2889 -7.7604 SMD 1399200 -20.7633 -7.80574 -8.06194 0 0 -38.3563 PRESSURE: 1399200 -11237 238.501 295.543 238.501 -11651.9 280.037 281.018 267.205 -12934.9 GPRESSURE: 1399200 578.245 316.161 243.529 203.921 723.237 85.537 176.457 64.3976 -759.65 PRESSAVG: 1399200 567.257 80.8787 94.4967 80.8787 575.751 100.384 81.4744 85.541 -1199.65 GPRESSAVG: 1399200 574.586 85.7031 96.0645 75.698 575.416 95.4637 81.2268 96.2233 -1203.25 ENERGY: 1399200 6288.9104 12180.9147 5010.9933 251.5270 -113292.0055 1301.7071 2.1497 0.0000 35246.7916 -53009.0116 308.8105 -88255.8032 -52822.1624 308.0212 -11941.2865 180.6109 456658.9109 -18.8824 -17.7490 SMD 1399300 -20.8828 -7.64438 -7.65483 0 0 -66.7119 PRESSURE: 1399300 -11314.7 166.034 111.092 166.034 -11531.6 42.8408 99.9218 22.693 -13300.3 GPRESSURE: 1399300 381.965 76.0683 -26.5642 144.373 823.669 -37.1285 26.3677 -41.0993 -1185.34 PRESSAVG: 1399300 588.273 16.895 105.473 16.895 500.171 110.913 95.1284 95.8262 -1138.53 GPRESSAVG: 1399300 601.199 14.0944 104.041 22.1224 501.892 112.862 99.7203 93.5089 -1139.83 ENERGY: 1399300 6448.0537 12114.7250 5045.8259 277.0686 -113271.5717 1219.9225 2.1891 0.0000 35218.0145 -52945.7723 308.5583 -88163.7868 -52770.3576 309.1858 -12048.8606 6.7635 456111.2510 -16.6954 -12.2465 SMD 1399400 -20.911 -7.78994 -7.43991 0 0 -81.7138 PRESSURE: 1399400 -11121.1 356.571 146.911 356.571 -11289 184.457 145.845 174.54 -14020.5 GPRESSURE: 1399400 633.147 181.637 84.1744 100.862 839.455 2.87271 50.4743 104.998 -1641.14 PRESSAVG: 1399400 752.53 99.3047 73.2593 99.3047 593.681 57.172 66.7389 42.0128 -1308.41 GPRESSAVG: 1399400 755.053 105.44 72.5859 107.147 587.528 52.898 67.446 42.7695 -1304.19 ENERGY: 1399400 6393.7379 12330.0836 5042.0146 275.3467 -113283.5829 1286.9935 0.7875 0.0000 34998.8912 -52955.7279 306.6385 -87954.6191 -52769.6085 308.6530 -12143.5272 -56.1809 455769.4003 12.5996 12.7962 SMD 1399500 -20.7468 -8.35086 -7.72826 0 0 -61.749 PRESSURE: 1399500 -11202 -30.9509 71.0412 -30.9509 -11595.7 604.067 69.6182 592.138 -13397.3 GPRESSURE: 1399500 937.832 -25.9449 201.033 -138.996 744.183 553.641 118.053 443.993 -1302.7 PRESSAVG: 1399500 701.673 84.3633 65.6143 84.3633 605.777 52.6073 64.9985 41.1664 -1239.28 GPRESSAVG: 1399500 690.489 88.9318 67.6555 75.7255 609.276 56.454 69.1366 44.0069 -1237.04 ENERGY: 1399500 6379.3514 12212.0004 5057.1501 239.3704 -113234.5910 1333.2646 2.0486 0.0000 35061.2639 -52950.1415 307.1850 -88011.4054 -52766.9555 308.9129 -12064.9925 126.4392 456460.5078 22.7241 20.9091 SMD 1399600 -20.476 -8.49739 -7.80729 0 0 -56.327 PRESSURE: 1399600 -11628.9 262.375 -75.8811 262.375 -11779.2 359.777 -72.0492 349.627 -13414.7 GPRESSURE: 1399600 796.019 112.354 -8.22474 -56.464 524.935 337.643 -104.239 164.386 -1244.07 PRESSAVG: 1399600 538.206 128.673 98.709 128.673 649.777 75.7619 101.562 62.8288 -1220.88 GPRESSAVG: 1399600 551.239 118.595 110.136 129.238 644.019 84.6475 89.0823 59.3516 -1227.83 ENERGY: 1399600 6338.1770 12320.0055 5022.3602 256.4223 -113407.2374 1408.3495 2.9961 0.0000 35096.7566 -52962.1700 307.4960 -88058.9267 -52771.1849 308.7317 -12274.2660 25.6276 457436.1431 -10.9660 -10.8568 SMD 1399700 -20.2592 -8.32196 -7.95685 0 0 -46.0054 PRESSURE: 1399700 -11414.5 -130.571 -85.8401 -130.571 -11566.8 212.56 -86.1535 204.34 -13154.7 GPRESSURE: 1399700 962.438 78.855 222.615 55.6197 934.525 88.3337 148.639 -50.9504 -749.721 PRESSAVG: 1399700 701.687 96.789 115.512 96.789 503.896 95.7678 115.962 86.8936 -1203.94 GPRESSAVG: 1399700 693.023 96.3436 103.492 97.8518 514.95 84.2842 121.846 86.8439 -1205.16 ENERGY: 1399700 6330.1516 12155.9186 5015.6140 269.4464 -113559.4972 1548.2025 1.1376 0.0000 35266.2088 -52972.8176 308.9806 -88239.0264 -52792.2402 308.6589 -12045.3096 382.4139 456694.8490 0.5484 0.9373 SMD 1399800 -20.0302 -8.34354 -8.05681 0 0 -39.1299 PRESSURE: 1399800 -12343.3 -29.776 406.461 -29.776 -11908 142.81 388.798 138.182 -13723.8 GPRESSURE: 1399800 137.03 62.2396 492.764 58.4583 407.927 -19.3686 221.16 7.25062 -1366.46 PRESSAVG: 1399800 672.51 -52.9632 98.5955 -52.9632 564.147 38.1107 90.2754 35.4864 -1161.21 GPRESSAVG: 1399800 672.49 -45.4257 86.8425 -51.0632 555.985 52.8703 93.7534 30.4288 -1166.22 ENERGY: 1399800 6379.0240 12296.2023 5048.6587 258.4462 -113183.0602 1065.2701 1.0262 0.0000 35265.5799 -52868.8527 308.9751 -88134.4326 -52681.4157 309.0889 -12658.3578 -273.8342 456946.3672 25.1486 20.7503 SMD 1399900 -20.1649 -8.26087 -7.76249 0 0 -59.6486 PRESSURE: 1399900 -11436.3 -312.741 24.4799 -312.741 -11700.4 -139.364 23.4534 -142.858 -13394.7 GPRESSURE: 1399900 1176.5 -258.705 -12.4474 -267.167 546.06 -254.186 178.826 -171.865 -1176.61 PRESSAVG: 1399900 742.614 47.4877 64.1609 47.4877 374.439 -10.6869 53.5358 -15.0763 -1199.33 GPRESSAVG: 1399900 741.135 44.8039 63.3302 34.3302 382.906 -14.0205 50.276 -9.11143 -1199.25 ENERGY: 1399900 6383.6291 12274.7037 5025.8259 259.6678 -113457.5158 1303.7186 1.2682 0.0000 35283.4264 -52925.2760 309.1314 -88208.7024 -52741.0818 309.2416 -12177.1318 181.9834 455642.8428 -27.4267 -25.0711 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1400000 -20.5362 -8.0963 -7.40579 0 0 -84.5007 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1400000 -11141.6 -27.0763 -20.2832 -27.0763 -11405.4 6.65287 -18.7161 6.72809 -13082.3 GPRESSURE: 1400000 893.784 106.819 151.271 -2.87262 849.122 21.2787 95.9671 -260.588 -1090.78 PRESSAVG: 1400000 739.627 115.356 99.0644 115.356 520.067 -51.002 100.257 -54.4537 -1153.35 GPRESSAVG: 1400000 741.083 110.743 106.917 137.716 509.834 -64.5831 104.265 -51.7501 -1151.21 TIMING: 1400000 CPU: 32567.7, 0.023207/step Wall: 32567.7, 0.023207/step, 29.6533 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400000 6453.0662 12222.8322 5107.2001 239.6538 -113486.0607 1317.2005 1.7665 0.0000 35231.2286 -52913.1128 308.6741 -88144.3414 -52723.9252 308.8980 -11876.4056 217.3761 455890.8420 35.4494 33.2365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400000 WRITING COORDINATES TO DCD FILE AT STEP 1400000 WRITING COORDINATES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART VELOCITIES SMD 1400100 -20.8009 -7.88649 -7.19732 0 0 -99.0548 PRESSURE: 1400100 -11861.9 -39.4422 383.581 -39.4422 -11551.7 -68.8149 375.421 -71.7763 -13179 GPRESSURE: 1400100 525.821 -91.0731 352.996 -69.9693 542.318 -97.4627 270.472 -102.569 -1235.48 PRESSAVG: 1400100 661.12 15.9375 132.195 15.9375 390.673 -19.4666 126.597 -24.604 -1090.85 GPRESSAVG: 1400100 657.368 17.3266 139.212 11.8163 402.612 -15.6477 121.027 -24.9494 -1087.38 ENERGY: 1400100 6489.7624 12388.7308 5027.7817 255.1176 -113520.0203 1362.3662 1.6584 0.0000 35112.7648 -52881.8384 307.6362 -87994.6031 -52704.7587 308.8143 -12197.5471 -55.7815 456733.5096 -13.0184 -9.1343 SMD 1400200 -21.3709 -8.05839 -7.03774 0 0 -110.212 PRESSURE: 1400200 -11196.5 22.8188 -222.382 22.8188 -11399.4 141.347 -234.399 136.94 -12306.3 GPRESSURE: 1400200 1350.14 66.95 -215.491 18.8681 886.437 61.8668 -295.546 159.486 -292.529 PRESSAVG: 1400200 733.57 24.6823 153.437 24.6823 375.343 -146.345 145.427 -147.909 -1165.58 GPRESSAVG: 1400200 737.507 25.9178 142.921 20.5452 379.028 -152.136 143.759 -144.419 -1160.03 ENERGY: 1400200 6398.0503 12426.1435 5017.1397 249.6727 -113708.5761 1592.4574 2.4878 0.0000 35165.3310 -52857.2937 308.0968 -88022.6247 -52678.6329 309.8809 -11634.0414 648.0149 456386.0049 -18.8894 -14.4987 LDB: ============= START OF LOAD BALANCING ============== 32616.7 LDB: ============== END OF LOAD BALANCING =============== 32616.7 SMD 1400300 -20.8972 -8.87087 -7.79122 0 0 -57.9303 PRESSURE: 1400300 -11723.5 111.862 204.865 111.862 -12334.5 22.1514 197.795 14.9104 -13696.7 GPRESSURE: 1400300 486.396 126.606 111.832 -14.2724 68.0507 120.728 -44.4135 74.917 -1554.74 PRESSAVG: 1400300 767.107 96.9487 93.1963 96.9487 431.753 -6.04076 83.8274 -12.2634 -1208.27 GPRESSAVG: 1400300 764.887 92.3909 99.5241 104.751 420.772 -1.65459 81.0597 -18.3423 -1217.14 ENERGY: 1400300 6412.1300 12431.8883 5067.8026 274.3579 -113263.9134 1217.0895 2.6514 0.0000 34932.2552 -52925.7386 306.0547 -87857.9937 -52744.6375 309.2814 -12584.9167 -333.4299 457420.3619 -3.1375 -10.4929 LDB: ============= START OF LOAD BALANCING ============== 32619 LDB: TIME 32619.1 LOAD: AVG 1.54931 MAX 1.58806 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26518 LDB: TIME 32619.1 LOAD: AVG 1.54931 MAX 1.58806 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26518 LDB: ============== END OF LOAD BALANCING =============== 32619.1 SMD 1400400 -20.8382 -8.9457 -8.16841 0 0 -31.7931 PRESSURE: 1400400 -12137.1 151.875 389.741 151.875 -12288.7 -215.768 381.639 -223.232 -13107.8 GPRESSURE: 1400400 294.882 219.656 244.843 113.547 374.847 -142.935 269.298 -24.1396 -933.382 PRESSAVG: 1400400 816.176 66.818 110.439 66.818 401.504 8.38707 104.469 0.392694 -1243.65 GPRESSAVG: 1400400 812.261 77.2286 111.573 55.8143 410.782 13.7899 107.527 -0.641138 -1245.06 ENERGY: 1400400 6372.2254 12304.2669 5043.7649 258.5996 -113141.3685 1052.2560 2.3457 0.0000 35127.7099 -52980.2003 307.7671 -88107.9101 -52794.4934 308.4665 -12511.1927 -87.8846 456163.2663 -8.6570 -7.3373 SMD 1400500 -20.8029 -8.52208 -7.58449 0 0 -72.4326 PRESSURE: 1400500 -10939.8 -195.284 238.972 -195.284 -11150.6 51.1459 234.278 53.5798 -12917.7 GPRESSURE: 1400500 1145.17 -161.275 48.031 -83.9456 1061.41 -19.0238 108.088 -161.47 -716.703 PRESSAVG: 1400500 671.944 76.6451 117.99 76.6451 360.882 -79.7806 109.69 -85.385 -1147.51 GPRESSAVG: 1400500 669.396 68.7144 118.417 90.9689 357.216 -76.7905 116.479 -70.8375 -1145.39 ENERGY: 1400500 6339.4911 12249.1811 5035.7612 238.1835 -113401.6772 1322.1667 2.2843 0.0000 35178.7095 -53035.8997 308.2140 -88214.6092 -52849.5702 308.2802 -11669.3638 496.6260 455278.1109 -38.2288 -39.5940 SMD 1400600 -20.2626 -7.89353 -7.76336 0 0 -60.0741 PRESSURE: 1400600 -11750.5 93.293 139.192 93.293 -11491.9 75.8518 144.648 75.6183 -13378.8 GPRESSURE: 1400600 595.537 51.2654 -134.005 118.021 475.912 -112.711 -129.651 -103.008 -1091.44 PRESSAVG: 1400600 703.359 124.68 37.2953 124.68 566.394 -47.7683 38.5928 -45.7201 -1252.53 GPRESSAVG: 1400600 704.497 130.722 39.38 108.885 565.709 -40.5384 23.5306 -61.1189 -1254.79 ENERGY: 1400600 6307.2683 12191.3739 4946.9841 256.1118 -113193.5874 1189.6882 1.6734 0.0000 35231.9457 -53068.5421 308.6804 -88300.4878 -52883.6959 308.7563 -12207.0835 -6.6631 455697.7836 5.7404 5.1385 SMD 1400700 -20.1949 -7.82685 -7.83791 0 0 -54.9644 PRESSURE: 1400700 -11303.6 40.6444 5.13807 40.6444 -12641.3 -143.473 28.1854 -143.899 -13837.7 GPRESSURE: 1400700 816.67 4.59703 -209.84 185.293 -387.408 51.0524 -62.1554 68.1759 -1758.31 PRESSAVG: 1400700 769.969 188.948 20.1351 188.948 473.777 -30.6155 30.9529 -28.5882 -1242.68 GPRESSAVG: 1400700 774.56 186.268 18.701 184.126 476.407 -44.3577 50.8223 -19.3226 -1241.07 ENERGY: 1400700 6375.4339 12218.6251 5025.5690 238.9797 -113010.6848 929.9194 1.8515 0.0000 35109.0882 -53111.2179 307.6040 -88220.3061 -52925.0108 308.3746 -12594.1837 -443.0168 455541.0683 0.3567 3.2999 SMD 1400800 -21.0754 -8.29274 -7.67379 0 0 -66.4364 PRESSURE: 1400800 -11266.1 -105.767 -194.822 -105.767 -11738.8 -74.1532 -175.196 -80.3419 -13181.5 GPRESSURE: 1400800 752.35 162.766 -100.206 -62.3443 564.576 20.2265 -65.3321 -110.547 -1033.92 PRESSAVG: 1400800 703.904 122.097 8.05086 122.097 607.969 -94.2458 29.9413 -99.3257 -1276.48 GPRESSAVG: 1400800 704.094 131.139 8.20473 130.858 606.154 -97.5978 28.2117 -97.2489 -1270.23 ENERGY: 1400800 6276.8203 12295.4868 4974.4509 268.2549 -113238.5429 1062.5180 1.3655 0.0000 35308.1193 -53051.5272 309.3478 -88359.6465 -52859.8959 309.1210 -12062.1226 94.3350 455073.1210 11.7983 13.3404 SMD 1400900 -21.9514 -8.4033 -8.13155 0 0 -34.7015 PRESSURE: 1400900 -11305 -74.5905 -309.861 -74.5905 -11397.8 1.65373 -297.684 0.0891296 -13502.5 GPRESSURE: 1400900 1013.99 148.353 -98.0295 123.255 805.961 -1.46078 -147.722 -109.646 -1073.8 PRESSAVG: 1400900 748.456 138.165 40.8836 138.165 570.311 -54.0457 59.5971 -61.0614 -1263.03 GPRESSAVG: 1400900 746.715 127.114 28.3308 143.073 570.272 -50.4432 65.2512 -65.6302 -1263.02 ENERGY: 1400900 6299.1134 12345.8106 4981.3130 268.3612 -113234.6437 1072.1025 1.3870 0.0000 35134.2024 -53132.3537 307.8240 -88266.5561 -52948.8588 309.1786 -12068.4065 248.7149 454414.7829 18.5780 17.9892 SMD 1401000 -21.269 -8.76123 -8.28717 0 0 -23.9586 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1401000 -11879.2 275.499 188.99 275.499 -12089.7 -58.962 197.76 -60.1088 -13746.8 GPRESSURE: 1401000 589.423 229.436 176.899 105.111 273.737 38.76 158.942 -67.4013 -1303.51 PRESSAVG: 1401000 742.632 125.98 -67.9955 125.98 556.068 -41.5178 -58.7868 -44.568 -1253.65 GPRESSAVG: 1401000 740.638 122.936 -59.7363 131.789 549.103 -38.848 -67.2246 -45.8651 -1248.73 TIMING: 1401000 CPU: 32590.9, 0.0231511/step Wall: 32590.9, 0.0231511/step, 29.5756 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1401000 6374.2033 12146.1478 5021.8167 247.4242 -113202.7182 1045.5929 0.8472 0.0000 35218.2977 -53148.3884 308.5608 -88366.6860 -52963.7319 308.7780 -12571.9093 -146.7825 454455.0017 15.0169 13.6694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1401000 WRITING COORDINATES TO DCD FILE AT STEP 1401000 WRITING COORDINATES TO RESTART FILE AT STEP 1401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1401000 FINISHED WRITING RESTART VELOCITIES SMD 1401100 -20.4147 -8.70003 -7.89134 0 0 -51.5296 PRESSURE: 1401100 -10798.8 -26.6114 213.454 -26.6114 -11880.4 86.8173 226.57 82.5441 -13626.3 GPRESSURE: 1401100 1096.16 -28.4346 169.429 -94.5931 610.73 -1.61733 308.506 182.855 -1363.14 PRESSAVG: 1401100 822.226 58.7361 89.328 58.7361 417.79 99.6964 96.9798 97.4904 -1247.26 GPRESSAVG: 1401100 818.835 58.6153 102.905 50.0175 421.907 97.3328 88.3337 107.574 -1261.83 ENERGY: 1401100 6311.6390 12261.2809 4994.4933 254.7871 -113163.9711 945.7829 0.8016 0.0000 35152.8066 -53242.3797 307.9870 -88395.1863 -53062.1207 308.3000 -12101.8448 114.5846 453712.3842 -2.4139 -7.0286 SMD 1401200 -20.5653 -8.63809 -7.79183 0 0 -58.5131 PRESSURE: 1401200 -11038.6 56.0494 -33.3076 56.0494 -11575.7 261.401 -24.8833 252.411 -13434.4 GPRESSURE: 1401200 903.237 -43.2264 23.6155 72.4006 571.482 -15.9762 -22.6951 174.546 -1239.8 PRESSAVG: 1401200 817.937 109.81 -7.09192 109.81 422.236 153.05 7.29643 150.161 -1206.24 GPRESSAVG: 1401200 820.874 117.983 -16.3925 110.443 408.589 151.478 14.0172 139.308 -1196.89 ENERGY: 1401200 6376.0184 12235.4735 5001.5878 248.9905 -113406.0164 1158.6991 1.0920 0.0000 35091.1464 -53293.0087 307.4468 -88384.1551 -53104.7032 308.2820 -12016.2154 78.3054 454007.0783 11.3108 10.8591 SMD 1401300 -20.3565 -8.32005 -7.56336 0 0 -74.4563 PRESSURE: 1401300 -11411.5 129.802 -11.4005 129.802 -11997.9 424.845 6.77754 413.722 -13585.1 GPRESSURE: 1401300 758.816 151.245 108.37 102.215 138.858 317.887 241.727 341.21 -1264.88 PRESSAVG: 1401300 806.437 55.3588 55.0601 55.3588 438.233 122.568 68.9339 111.885 -1296.22 GPRESSAVG: 1401300 808.513 63.2236 52.0159 53.9589 454.728 119.953 67.8952 110.598 -1303.87 ENERGY: 1401300 6402.1113 12164.8102 5002.3044 231.3387 -113183.6253 996.8280 3.0034 0.0000 35191.9567 -53191.2727 308.3300 -88383.2294 -53008.5757 308.9568 -12331.5021 -122.4033 453972.8491 -17.1830 -13.5441 SMD 1401400 -20.6484 -7.81128 -7.46975 0 0 -81.0298 PRESSURE: 1401400 -11059.4 70.5259 -118.876 70.5259 -11954.2 -159.12 -99.9415 -181.95 -13408.9 GPRESSURE: 1401400 1088.61 62.6077 82.1679 108.064 471.718 -179.876 22.9323 -224.614 -1253.9 PRESSAVG: 1401400 781.848 102.058 -22.871 102.058 435.043 -24.2776 -5.03458 -41.1641 -1140.7 GPRESSAVG: 1401400 786.353 94.7603 -18.9424 108.765 435.706 -25.1351 -3.36827 -34.3836 -1147.38 ENERGY: 1401400 6444.2603 12196.8963 5066.3889 243.0456 -113428.2559 1132.2393 2.1146 0.0000 35158.0878 -53185.2231 308.0333 -88343.3109 -53003.0827 309.1027 -12140.8395 102.1444 453053.3280 25.3968 24.8934 SMD 1401500 -20.4308 -7.91566 -7.38992 0 0 -86.6462 PRESSURE: 1401500 -11673.9 -189.007 -41.9151 -189.007 -12029.3 -181.432 -27.7511 -198.623 -13223.4 GPRESSURE: 1401500 492.484 -217.319 26.5645 -174.78 467.312 -286.774 38.6757 -16.2799 -928.235 PRESSAVG: 1401500 800.406 116.799 -4.30591 116.799 442.485 -42.7424 11.7185 -60.8966 -1211.58 GPRESSAVG: 1401500 796.883 123.331 -0.732828 111.877 429.427 -35.5414 15.5786 -74.6175 -1199.84 ENERGY: 1401500 6365.1463 12183.3674 5077.0551 258.1113 -113327.0356 1127.5920 1.2282 0.0000 35135.0024 -53179.5329 307.8310 -88314.5353 -52994.7428 308.2846 -12308.8707 10.5204 454278.4376 10.4383 8.8226 SMD 1401600 -20.5639 -8.32359 -7.51721 0 0 -77.8716 PRESSURE: 1401600 -10988.3 209.27 285.007 209.27 -11775.6 182.472 304.105 169.44 -14123.8 GPRESSURE: 1401600 869.622 -95.537 270.487 86.648 461.862 130.526 227.743 136.001 -1738.93 PRESSAVG: 1401600 890.519 -9.78799 74.1953 -9.78799 412.012 97.0184 88.0196 85.0616 -1362.46 GPRESSAVG: 1401600 884.846 -19.2178 64.3221 -3.22222 424.757 86.2436 71.3298 94.4462 -1360.37 ENERGY: 1401600 6405.1429 12268.8812 5067.3826 257.5440 -113367.8770 1093.1890 1.3989 0.0000 35154.4880 -53119.8504 308.0018 -88274.3384 -52934.4683 308.5005 -12295.9259 -135.8158 455036.3615 -19.9769 -16.9208 SMD 1401700 -20.6296 -8.33339 -7.73234 0 0 -62.9937 PRESSURE: 1401700 -10965.1 168.749 143.978 168.749 -11763.7 26.6989 155.807 14.4075 -13471.5 GPRESSURE: 1401700 1074.58 81.3042 -140.913 221.804 609.023 -17.5869 5.09096 -23.2498 -1207.91 PRESSAVG: 1401700 812.184 25.5278 -14.1724 25.5278 344.834 -4.40956 1.44562 -17.2879 -1167.8 GPRESSAVG: 1401700 816.698 19.7849 -14.0862 11.8873 338.938 -5.6054 5.52679 -12.7792 -1170.91 ENERGY: 1401700 6385.0356 12170.8972 5050.6968 243.7679 -113313.2695 909.6119 2.5340 0.0000 35381.0601 -53169.6661 309.9868 -88550.7262 -52986.9767 308.8067 -12066.7767 158.5650 454783.3905 -3.5932 -5.0920 SMD 1401800 -20.8189 -8.37533 -7.50446 0 0 -78.8964 PRESSURE: 1401800 -11157.3 13.3719 -42.1891 13.3719 -11883.5 123.132 -29.1444 113.289 -13966.6 GPRESSURE: 1401800 785.429 155.662 -41.5185 -80.2025 365.76 80.8009 70.6323 -99.9037 -1386.71 PRESSAVG: 1401800 866.138 -21.0275 78.4338 -21.0275 394.682 -25.0306 87.1733 -35.5361 -1221.71 GPRESSAVG: 1401800 869.792 -11.2113 81.7245 -6.63084 386.563 -15.6132 90.0779 -34.4964 -1221.71 ENERGY: 1401800 6321.6813 12295.7561 5007.2809 246.8644 -113245.4179 924.5540 1.7092 0.0000 35278.2178 -53169.3542 309.0858 -88447.5720 -52980.5321 308.8625 -12335.7712 -78.5078 454513.9757 13.0360 11.5495 SMD 1401900 -20.8428 -8.64021 -7.29611 0 0 -93.4419 PRESSURE: 1401900 -10804.9 85.0828 380.202 85.0828 -11466.3 236.273 397.062 211.27 -13507.3 GPRESSURE: 1401900 1124.08 97.8396 267.651 -46.7469 813.692 104.177 412.738 156.844 -1335.79 PRESSAVG: 1401900 874.253 58.3198 93.8705 58.3198 303.889 34.0468 111.979 12.9049 -1285.67 GPRESSAVG: 1401900 870.812 62.7799 101.933 51.2761 308.392 34.5524 114.527 -2.5514 -1290.88 ENERGY: 1401900 6341.5817 12101.7623 5062.6415 255.7048 -113223.6355 891.3076 2.7431 0.0000 35197.9208 -53369.9737 308.3823 -88567.8945 -53189.8163 308.6139 -11926.1887 200.6608 453957.8518 -35.8434 -37.2259 SMD 1402000 -20.2795 -8.293 -7.42177 0 0 -84.7804 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1402000 -11189 311.125 557.113 311.125 -12023.5 99.7725 574.004 74.7358 -13681 GPRESSURE: 1402000 797.114 272.631 488.936 88.227 59.2018 92.4595 326.249 16.1654 -1566.3 PRESSAVG: 1402000 840.777 120.098 158.866 120.098 444.074 -21.2518 174.011 -46.0926 -1238.53 GPRESSAVG: 1402000 834.498 119.51 152.325 120.306 448.679 -25.2149 184.255 -33.4761 -1233.38 TIMING: 1402000 CPU: 32614.1, 0.0231994/step Wall: 32614.1, 0.0231994/step, 29.6308 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1402000 6253.5759 12325.5941 5043.9778 261.4042 -113451.5191 1057.7348 2.3551 0.0000 35173.3314 -53333.5457 308.1669 -88506.8771 -53149.9522 307.8295 -12297.8374 -236.6627 454791.5058 15.4415 16.5993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1402000 WRITING COORDINATES TO DCD FILE AT STEP 1402000 WRITING COORDINATES TO RESTART FILE AT STEP 1402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1402000 FINISHED WRITING RESTART VELOCITIES SMD 1402100 -20.6141 -8.3467 -7.18016 0 0 -101.637 PRESSURE: 1402100 -11525 -1.44242 222.431 -1.44242 -11326.8 -54.8454 242.521 -77.2649 -13323.5 GPRESSURE: 1402100 726.981 174.414 337.022 100.072 787.736 -78.2298 382.417 -84.0102 -1017.68 PRESSAVG: 1402100 794.92 148.148 73.1295 148.148 461.149 66.0362 91.9272 41.9079 -1346.86 GPRESSAVG: 1402100 801.784 141.812 81.3514 149.35 463.822 66.1247 82.7698 38.8546 -1349.5 ENERGY: 1402100 6275.0407 12351.0587 4997.0409 252.0155 -113334.4544 1035.5031 2.4467 0.0000 35141.8634 -53279.4854 307.8912 -88421.3488 -53092.3524 307.9352 -12058.4186 165.6794 455364.7903 -30.2639 -27.9637 SMD 1402200 -20.3431 -8.63669 -7.19546 0 0 -100.643 PRESSURE: 1402200 -11571.8 -106.142 88.152 -106.142 -11680 -177.069 108.508 -199.019 -13829.2 GPRESSURE: 1402200 579.899 20.9917 52.7132 -67.7867 142.499 -124.006 85.1605 -159.875 -1606.78 PRESSAVG: 1402200 823.68 67.1132 90.7707 67.1132 429.256 111.373 109.949 90.6006 -1334.59 GPRESSAVG: 1402200 822.667 70.8257 75.322 69.1633 423.472 104.109 104.265 93.7949 -1329.05 ENERGY: 1402200 6387.7948 12215.4256 5033.7909 231.9517 -113249.1946 1077.2415 3.0036 0.0000 34995.7438 -53304.2426 306.6109 -88299.9865 -53116.6857 308.0692 -12360.3502 -294.7954 455603.2548 -27.2184 -27.6357 SMD 1402300 -20.464 -8.36401 -7.29288 0 0 -93.9441 PRESSURE: 1402300 -11359.7 -167.774 169.636 -167.774 -12009.3 -454.522 192.094 -479.822 -14241 GPRESSURE: 1402300 486.738 -192.498 67.8777 75.9816 271.035 -148.183 0.280101 -164.772 -1628.31 PRESSAVG: 1402300 871.675 115.151 103.877 115.151 482.108 -60.2408 126.958 -80.6139 -1315.4 GPRESSAVG: 1402300 872.863 111.939 104.742 112.977 489.965 -44.6576 130.968 -96.0007 -1318.57 ENERGY: 1402300 6378.6033 12251.8719 5042.5492 256.9864 -113465.6341 1118.5991 2.9008 0.0000 34991.2997 -53422.8235 306.5720 -88414.1233 -53239.3244 308.0400 -12536.6825 -290.1795 454496.8476 12.7942 14.7538 SMD 1402400 -20.7331 -8.09216 -7.61137 0 0 -71.8849 PRESSURE: 1402400 -10875.9 -97.055 14.1919 -97.055 -11376.9 430.122 35.1462 402.663 -13496.3 GPRESSURE: 1402400 1209.55 122.182 -196.208 14.6124 813.052 200.333 -47.3079 266.018 -1041.14 PRESSAVG: 1402400 875.002 141.365 93.7753 141.365 520.081 0.558534 113.861 -26.9387 -1352.62 GPRESSAVG: 1402400 868.383 137.588 100.416 137.905 516.542 -4.47739 118.626 -18.8026 -1350.47 ENERGY: 1402400 6326.4616 12333.5437 5031.3321 242.1796 -113625.9613 1310.6471 3.7600 0.0000 34989.0213 -53389.0159 306.5520 -88378.0372 -53205.7403 307.6139 -11916.3787 327.1554 453984.7174 14.1535 11.4851 SMD 1402500 -20.6473 -8.16306 -7.66769 0 0 -68.0416 PRESSURE: 1402500 -11009.7 -134.435 -40.2046 -134.435 -11654.2 172.587 -12.0165 148.071 -13055.2 GPRESSURE: 1402500 1331.65 94.2111 -105.751 51.4294 841.005 68.6429 -112.059 -8.28013 -908.918 PRESSAVG: 1402500 855.968 84.9186 110.374 84.9186 420.169 36.5049 134.78 9.45835 -1297.05 GPRESSAVG: 1402500 863.5 86.3214 109.994 95.326 419.416 35.3353 134.288 12.1806 -1297.24 ENERGY: 1402500 6426.6160 12153.6071 5056.6901 250.9005 -113526.4207 1224.3964 4.1868 0.0000 34983.2968 -53426.7271 306.5019 -88410.0238 -53244.5415 307.9954 -11906.3570 421.2453 453167.5199 -6.9693 -4.7758 SMD 1402600 -20.7456 -8.47879 -7.77951 0 0 -60.3417 PRESSURE: 1402600 -11843.4 -36.8258 168.711 -36.8258 -12831 137.408 200.178 114.165 -13871.2 GPRESSURE: 1402600 371.669 -109.768 37.6513 -27.8658 -281.463 150.506 13.8487 115.722 -1668.74 PRESSAVG: 1402600 896.89 18.2509 97.6156 18.2509 399.016 100.98 127.177 75.5655 -1215.4 GPRESSAVG: 1402600 890.181 16.6483 93.0788 8.09433 395.95 99.8877 127.826 78.524 -1217.19 ENERGY: 1402600 6399.2837 12089.3293 5039.2932 249.3877 -113195.8735 888.3818 5.3947 0.0000 35118.6888 -53406.1143 307.6881 -88524.8031 -53219.5602 308.1322 -12848.5442 -526.1770 454872.4385 26.8344 22.9815 SMD 1402700 -20.9444 -8.51555 -8.05727 0 0 -41.1128 PRESSURE: 1402700 -10936.3 131.426 242.664 131.426 -11921.3 -117.059 270.693 -138.481 -13268.6 GPRESSURE: 1402700 1082.38 102.025 197.072 103.269 505.769 -35.8967 158.903 60.8479 -1012.82 PRESSAVG: 1402700 788.304 25.3455 50.1865 25.3455 400.784 -12.476 83.6561 -35.8922 -1181.31 GPRESSAVG: 1402700 793.942 26.1162 65.5029 37.9957 395.652 -12.976 72.8555 -50.176 -1182.16 ENERGY: 1402700 6334.0486 12231.1214 5016.0274 269.4852 -113656.8053 1278.6363 2.9158 0.0000 35069.4999 -53455.0708 307.2571 -88524.5707 -53273.7728 308.3646 -12042.0969 191.7764 454682.9044 2.5912 2.4791 SMD 1402800 -20.9856 -8.27928 -7.44935 0 0 -83.4198 PRESSURE: 1402800 -11354.5 -131.497 -86.9114 -131.497 -11774.4 133.932 -53.817 114.216 -13643.1 GPRESSURE: 1402800 665.879 -108.383 86 -137.036 306.278 113.864 17.2873 -60.4533 -1485.1 PRESSAVG: 1402800 843.352 80.0827 120.196 80.0827 392.174 -24.2854 150.965 -44.8779 -1292.76 GPRESSAVG: 1402800 842.171 89.5014 115.543 66.296 393.626 -15.1895 155.651 -29.4767 -1289.84 ENERGY: 1402800 6302.6910 12115.4697 4965.1775 246.7226 -113525.9807 1071.3747 2.6804 0.0000 35353.0502 -53468.8148 309.7414 -88821.8650 -53283.0132 308.1101 -12257.3551 -170.9801 454873.2665 -19.0790 -18.0128 SMD 1402900 -21.0329 -8.15629 -7.32725 0 0 -91.9728 PRESSURE: 1402900 -11290.4 -135.298 -133.567 -135.298 -11344.9 152.328 -96.458 126.622 -13483 GPRESSURE: 1402900 754.955 -119.504 -60.5666 -46.0311 996.466 105.422 134.189 276.304 -1122.09 PRESSAVG: 1402900 700.329 39.6907 143.094 39.6907 402.583 60.9943 182.943 39.6617 -1145.04 GPRESSAVG: 1402900 700.838 25.8883 138.922 36.286 409.266 51.6973 185.389 39.7205 -1141.01 ENERGY: 1402900 6269.1622 12205.5507 5092.1293 240.0765 -113621.7856 1193.2593 3.9526 0.0000 35153.4876 -53464.1675 307.9930 -88617.6550 -53276.8152 307.3636 -12039.4319 209.7768 453831.9195 -14.0426 -10.3007 SMD 1403000 -20.8852 -8.09833 -7.03221 0 0 -112.541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1403000 -11059.2 153.105 39.3205 153.105 -12096.8 227.476 60.5951 205.069 -14418.4 GPRESSURE: 1403000 829.544 142.799 158.767 134.69 -141.292 125.423 149.39 412.313 -1852.73 PRESSAVG: 1403000 806.089 1.24748 27.6855 1.24748 529.764 57.1707 56.9353 33.802 -1353.49 GPRESSAVG: 1403000 808.484 11.7564 25.5688 18.3574 530.301 49.4773 53.4396 41.3649 -1355.61 TIMING: 1403000 CPU: 32637.4, 0.0233205/step Wall: 32637.4, 0.0233205/step, 29.779 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1403000 6447.1061 12185.3061 5024.2140 252.9754 -113382.2313 1038.5181 2.9214 0.0000 35011.7520 -53419.4381 306.7512 -88431.1901 -53242.7008 306.7643 -12524.7873 -388.1605 455136.6990 -5.8805 -5.6098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1403000 WRITING COORDINATES TO DCD FILE AT STEP 1403000 WRITING COORDINATES TO RESTART FILE AT STEP 1403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1403000 FINISHED WRITING RESTART VELOCITIES SMD 1403100 -20.9197 -7.83627 -7.2759 0 0 -95.6795 PRESSURE: 1403100 -11266.3 98.6846 -145.244 98.6846 -11824.5 -12.6921 -127.297 -19.5565 -13397.9 GPRESSURE: 1403100 948.62 118.079 -86.6083 116.677 385.311 -11.8376 -268.246 -144.546 -1083.77 PRESSAVG: 1403100 743.087 91.0444 32.3946 91.0444 588.324 24.3875 53.0913 8.23386 -1313.38 GPRESSAVG: 1403100 751.708 94.0772 32.638 74.7014 580.853 33.2551 52.6995 -6.82872 -1314.34 ENERGY: 1403100 6483.6993 12232.3922 5068.4720 244.8839 -113534.6519 1243.8734 1.9386 0.0000 34933.7962 -53325.5962 306.0682 -88259.3924 -53146.8251 307.4840 -12162.9179 83.3862 454309.4138 6.0095 6.0744 SMD 1403200 -21.0832 -8.1575 -7.18345 0 0 -102.172 PRESSURE: 1403200 -11325 46.3922 61.3049 46.3922 -11512.5 208.316 84.9137 201.908 -13403.5 GPRESSURE: 1403200 991.929 229.851 -48.9828 -36.9567 634.565 143.611 -86.9176 206.205 -1226.26 PRESSAVG: 1403200 616.584 59.4966 -3.25322 59.4966 673.779 67.7457 17.8362 61.3786 -1343.89 GPRESSAVG: 1403200 617.856 37.7106 -5.24234 65.357 678.69 56.5131 25.9253 65.3485 -1350.67 ENERGY: 1403200 6356.4873 12309.9959 5058.4408 238.1242 -113457.6565 1175.6648 2.2284 0.0000 34974.3560 -53342.3592 306.4236 -88316.7151 -53146.7854 307.9259 -12080.3408 133.4099 454701.2178 -17.8418 -18.0400 SMD 1403300 -20.9244 -8.4324 -7.42229 0 0 -85.6471 PRESSURE: 1403300 -11507.7 -230.962 -213.959 -230.962 -11848.1 -94.1023 -193.462 -102.843 -13647.8 GPRESSURE: 1403300 708.291 -107.493 -85.1652 -229.518 731.8 -221.112 -108.306 -60.5687 -1246.02 PRESSAVG: 1403300 756.332 149.358 25.5562 149.358 587.059 66.4188 45.2118 58.0286 -1342.76 GPRESSAVG: 1403300 749.154 170.367 37.5482 151.194 594.346 81.4289 49.5244 53.2693 -1343.83 ENERGY: 1403300 6355.4137 12252.4413 5038.2256 260.3636 -113554.3935 1249.2145 2.1370 0.0000 35157.4681 -53239.1297 308.0279 -88396.5978 -53055.2029 307.9398 -12334.5464 64.6897 454019.3561 0.2106 -0.1104 SMD 1403400 -20.1671 -8.23397 -7.73773 0 0 -63.8004 PRESSURE: 1403400 -11443.2 580.265 -51.1306 580.265 -11648.7 -92.458 -30.1997 -95.5942 -13689.3 GPRESSURE: 1403400 670.274 218.339 206.275 334.537 770.759 -73.7108 51.679 116.794 -1278.01 PRESSAVG: 1403400 816.539 129.766 21.1714 129.766 503.711 -8.15564 40.9815 -15.9529 -1363.67 GPRESSAVG: 1403400 815.511 122.945 4.80035 123.699 494.767 -11.4771 42.492 -12.7017 -1358.11 ENERGY: 1403400 6365.0912 12319.0101 5020.5171 265.8556 -113361.1117 1113.6779 1.2922 0.0000 34972.3598 -53303.3078 306.4061 -88275.6676 -53116.7896 307.8840 -12260.4085 54.3403 455246.3436 -14.4722 -15.9434 SMD 1403500 -20.1282 -8.86858 -7.5314 0 0 -78.2053 PRESSURE: 1403500 -11439.4 -75.5024 -210.39 -75.5024 -11784.6 -44.6205 -185.232 -59.5755 -13538.1 GPRESSURE: 1403500 629.688 41.1731 -178.357 90.3768 320.621 -18.4187 -150.617 -140.244 -1285.66 PRESSAVG: 1403500 703.921 20.589 20.902 20.589 580.297 -51.6227 45.6019 -60.5234 -1315.77 GPRESSAVG: 1403500 716.493 23.5451 37.624 20.4063 578.06 -57.1473 32.1897 -64.4183 -1316.79 ENERGY: 1403500 6375.9197 12221.1197 5034.1157 261.5063 -113306.6709 1086.9454 1.4918 0.0000 35118.2047 -53207.3676 307.6839 -88325.5723 -53021.2949 307.7452 -12254.0281 -111.7851 455631.9879 -10.5160 -7.4134 SMD 1403600 -20.6317 -8.7891 -7.39415 0 0 -87.8111 PRESSURE: 1403600 -11320.2 -544.45 96.9859 -544.45 -11333.3 195.311 113.926 171.822 -13558.3 GPRESSURE: 1403600 849.383 -179.256 39.3332 -158.728 634.981 33.3455 43.8865 96.9592 -1381.66 PRESSAVG: 1403600 793.856 11.9226 126.283 11.9226 494.433 -61.2907 147.547 -81.5083 -1255.99 GPRESSAVG: 1403600 783.014 16.3549 118.535 23.4513 504.288 -65.3346 150.133 -81.8715 -1262.85 ENERGY: 1403600 6310.4296 12266.8528 5027.3843 249.3825 -113269.1763 1066.5406 1.6673 0.0000 35120.2974 -53226.6218 307.7022 -88346.9192 -53044.9909 308.7036 -12070.5728 34.2337 454747.9350 10.7674 8.1503 SMD 1403700 -20.633 -8.64516 -7.79089 0 0 -60.3153 PRESSURE: 1403700 -11777.7 111.01 480.161 111.01 -12100.1 337.217 508.106 336.427 -13762.7 GPRESSURE: 1403700 843.873 201.257 370.664 180.067 147.9 316.156 416.69 337.054 -1429.32 PRESSAVG: 1403700 761.835 -28.0032 113.948 -28.0032 524.421 -102.288 138.197 -120.205 -1227.29 GPRESSAVG: 1403700 766.531 -33.7368 113.02 -30.2195 522.296 -96.3717 138.548 -116.423 -1224.25 ENERGY: 1403700 6369.7228 12280.9649 5041.9020 251.4375 -113353.9571 1079.9647 1.3279 0.0000 35162.6582 -53165.9793 308.0733 -88328.6374 -52974.7975 308.3063 -12546.8517 -145.8483 455694.9367 19.6565 21.5261 SMD 1403800 -21.0716 -8.27333 -7.55641 0 0 -76.6767 PRESSURE: 1403800 -12117.4 69.4928 345.808 69.4928 -12125.1 -238.755 364.949 -236.368 -13624.6 GPRESSURE: 1403800 170.842 -2.38349 143.381 77.2863 15.1123 -267.286 144.496 -239.298 -1496.74 PRESSAVG: 1403800 692.242 93.1478 78.4843 93.1478 454.634 -90.0387 105.245 -85.0737 -1131.54 GPRESSAVG: 1403800 690.377 91.9362 83.2392 83.1985 448.989 -91.2494 106.384 -84.8956 -1132.02 ENERGY: 1403800 6352.8176 12393.2231 4970.1660 255.1823 -113229.3883 911.2864 1.3573 0.0000 35119.0218 -53226.3338 307.6910 -88345.3556 -53040.5775 308.1840 -12622.3633 -436.9280 455160.9326 5.1104 2.4500 SMD 1403900 -21.0132 -8.14368 -7.27895 0 0 -96.0236 PRESSURE: 1403900 -11901.4 -314.486 388.008 -314.486 -11320.2 -9.83264 398.323 -9.92033 -13141.6 GPRESSURE: 1403900 359.656 -407.051 353.219 -153.856 641.035 57.0586 377.292 5.8511 -1094.41 PRESSAVG: 1403900 720.104 14.9801 78.5849 14.9801 405.195 -26.4821 95.5215 -26.9506 -1219.52 GPRESSAVG: 1403900 718.163 11.2175 71.6925 14.8432 407.724 -22.7367 95.6346 -26.1821 -1226.35 ENERGY: 1403900 6352.5637 12289.2296 4995.0008 238.8714 -113149.6911 1075.8247 0.3927 0.0000 34956.9947 -53240.8134 306.2714 -88197.8082 -53057.7541 307.8016 -12121.0325 -31.2407 454758.9385 -31.4056 -33.4862 SMD 1404000 -20.8004 -8.29498 -7.15101 0 0 -104.982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1404000 -11524.8 68.485 213.135 68.485 -12210.9 -341.829 226.086 -345.333 -13268.6 GPRESSURE: 1404000 723.764 -60.7712 103.144 19.1923 -47.3948 -194.75 170.956 -287.506 -878.626 PRESSAVG: 1404000 656.933 31.2941 141.887 31.2941 417.838 -118.845 150.405 -116.061 -1033.72 GPRESSAVG: 1404000 656.791 32.2815 141.84 26.8151 412.613 -123.161 146.68 -126.031 -1019.2 TIMING: 1404000 CPU: 32660.7, 0.0232936/step Wall: 32660.7, 0.0232936/step, 29.7382 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1404000 6431.2629 12111.9374 5016.1513 258.7389 -113381.8044 1195.4621 0.7585 0.0000 35096.6243 -53270.8689 307.4948 -88367.4933 -53087.2551 308.1189 -12334.7678 -67.4189 455179.3687 13.6846 16.7356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1404000 WRITING COORDINATES TO DCD FILE AT STEP 1404000 WRITING COORDINATES TO RESTART FILE AT STEP 1404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1404000 FINISHED WRITING RESTART VELOCITIES SMD 1404100 -20.8404 -8.55898 -7.28726 0 0 -95.5847 PRESSURE: 1404100 -11690.3 372.627 400.602 372.627 -11723.4 111.179 409.436 100.099 -13327.8 GPRESSURE: 1404100 556.879 85.412 155.361 166.02 492.187 90.5191 95.3548 145.012 -1163.7 PRESSAVG: 1404100 607.552 111.246 105.861 111.246 546.817 -48.0584 117.144 -55.0425 -1142.23 GPRESSAVG: 1404100 605.982 108.67 112.51 118.918 550.01 -52.1867 115.544 -42.5083 -1147.62 ENERGY: 1404100 6306.5519 12278.4633 4969.1920 256.6229 -113449.2750 1145.0359 0.7108 0.0000 35262.9170 -53229.7814 308.9517 -88492.6983 -53043.3440 308.5094 -12247.1982 -38.2107 455355.9670 4.0464 2.7917 SMD 1404200 -20.8925 -8.02101 -6.92943 0 0 -120.516 PRESSURE: 1404200 -11139.8 61.2557 76.4427 61.2557 -11474.2 -160.383 80.8244 -173.735 -12813.7 GPRESSURE: 1404200 996.23 62.2862 121.389 -30.1827 1133.79 -205.02 10.1922 -136.742 -533.537 PRESSAVG: 1404200 615.54 100.576 115.707 100.576 454.447 -34.3199 118.862 -43.6743 -1059.09 GPRESSAVG: 1404200 614.82 105.951 107.033 99.424 464.107 -30.6087 124.749 -50.7915 -1066.78 ENERGY: 1404200 6392.5737 12330.8283 5023.1395 244.0666 -113607.8519 1412.4015 0.7077 0.0000 34907.0709 -53297.0637 305.8340 -88204.1346 -53113.4597 308.3616 -11809.2353 532.1607 454952.8916 3.6321 4.0485 LDB: ============= START OF LOAD BALANCING ============== 32709.7 LDB: ============== END OF LOAD BALANCING =============== 32709.7 SMD 1404300 -21.3534 -7.85092 -6.92537 0 0 -120.867 PRESSURE: 1404300 -11427.7 247.799 274.82 247.799 -11805.2 -48.101 292.015 -59.0154 -14390.2 GPRESSURE: 1404300 468.18 39.1227 189.455 -42.8133 499.504 -330.631 123.216 -156.411 -1855.64 PRESSAVG: 1404300 713.042 39.9599 119.104 39.9599 545.576 -70.5339 128.254 -81.4812 -1230.59 GPRESSAVG: 1404300 706.979 45.6997 109.499 50.0729 538.774 -75.8976 126.568 -78.5414 -1220.45 ENERGY: 1404300 6448.5735 12103.4305 5019.7596 258.0006 -113295.2004 1170.4820 0.8786 0.0000 35026.8347 -53267.2409 306.8833 -88294.0757 -53088.8998 308.1489 -12541.0235 -295.9869 456451.9644 9.3432 8.4345 LDB: ============= START OF LOAD BALANCING ============== 32712 LDB: TIME 32712 LOAD: AVG 1.5397 MAX 1.58834 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25619 LDB: TIME 32712 LOAD: AVG 1.5397 MAX 1.58834 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25619 LDB: ============== END OF LOAD BALANCING =============== 32712 SMD 1404400 -21.1068 -7.88673 -7.1824 0 0 -103.079 PRESSURE: 1404400 -11253.1 148.629 172.948 148.629 -11822.4 46.1797 189.855 41.1845 -13548.3 GPRESSURE: 1404400 769.272 217.484 -25.1597 161.338 311.242 62.6658 -52.3711 27.4622 -1256.21 PRESSAVG: 1404400 656.403 88.3635 124.428 88.3635 502.853 -84.2017 140.138 -90.8049 -1192.99 GPRESSAVG: 1404400 665.758 75.0081 137.439 85.9133 503.17 -75.9634 143.634 -101.258 -1194.39 ENERGY: 1404400 6406.4561 12195.0595 5046.6913 245.6881 -113127.2584 871.9680 0.6929 0.0000 35096.6659 -53264.0367 307.4952 -88360.7026 -53077.4928 307.9459 -12207.9231 -58.5656 456359.0132 -11.2445 -8.4867 SMD 1404500 -21.0149 -8.57744 -7.57314 0 0 -76 PRESSURE: 1404500 -11746.9 164.361 323.627 164.361 -11983.4 -12.7557 352.185 -14.2802 -13603.6 GPRESSURE: 1404500 468.063 195.299 -11.4232 55.1961 429.344 -48.4106 -42.5814 -17.6365 -1220.25 PRESSAVG: 1404500 660.34 44.786 160.271 44.786 586.399 -26.6605 178.902 -28.7194 -1178.9 GPRESSAVG: 1404500 664.024 54.6835 153.597 36.0578 586.458 -23.152 172.492 -12.283 -1182.05 ENERGY: 1404500 6377.3447 12232.0143 4977.1977 268.9056 -113832.3277 1407.1976 1.2703 0.0000 35335.4859 -53232.9118 309.5876 -88568.3976 -53048.1080 308.7712 -12444.6402 -107.6150 455064.9698 22.6145 22.8121 SMD 1404600 -20.4799 -8.69162 -7.64053 0 0 -71.3875 PRESSURE: 1404600 -11543 -166.954 559.985 -166.954 -12019.3 -204.799 586.873 -212.522 -13374.8 GPRESSURE: 1404600 879.831 -159.42 250.99 -143.797 475.215 -212.038 242.417 -288.576 -814.441 PRESSAVG: 1404600 678.688 -12.6891 177.804 -12.6891 572.113 -50.2605 206.675 -52.4001 -1273.99 GPRESSAVG: 1404600 668.529 -14.4361 179.236 -8.32286 575.56 -53.7417 199.253 -53.0027 -1268.53 ENERGY: 1404600 6271.1454 12175.4164 5038.6264 253.2380 -113464.4727 1263.5040 1.3465 0.0000 35219.4150 -53241.7810 308.5706 -88461.1959 -53049.7685 308.7564 -12312.3827 180.2012 455609.1850 -7.7305 -8.1467 SMD 1404700 -20.2479 -8.57409 -7.86678 0 0 -55.7373 PRESSURE: 1404700 -11181.1 -166.758 199.415 -166.758 -11058.3 -218.572 220.719 -230.027 -13487.2 GPRESSURE: 1404700 1237.86 -76.3041 205.779 -128.497 921.091 -131.775 246.906 -103.4 -1155.46 PRESSAVG: 1404700 656.956 -48.1267 171.525 -48.1267 539.075 -156.146 196.904 -168.236 -1218.86 GPRESSAVG: 1404700 662.854 -43.1307 176.599 -42.7438 530.237 -154.553 201.543 -176.478 -1223.47 ENERGY: 1404700 6341.3420 12257.9122 5030.6440 256.2610 -113738.6065 1561.9882 1.0978 0.0000 34973.0309 -53316.3304 306.4119 -88289.3613 -53130.5378 308.1776 -11908.8779 334.4957 454766.8273 -7.6105 -10.1251 SMD 1404800 -20.0065 -8.57247 -7.72306 0 0 -65.7928 PRESSURE: 1404800 -11701.4 -147.13 292.94 -147.13 -11861.7 -499.481 315.228 -505.006 -13078.4 GPRESSURE: 1404800 799.233 -11.0959 302.462 -66.3796 345.598 -372.497 223.217 -293.74 -968.136 PRESSAVG: 1404800 707.335 -23.1913 85.6374 -23.1913 541.363 -151.819 108.509 -158.857 -1100.74 GPRESSAVG: 1404800 705.479 -27.0623 77.7283 -30.663 547.74 -152.656 112.724 -146.012 -1108.83 ENERGY: 1404800 6330.3533 12124.9478 5033.2407 244.4966 -113503.5643 1213.8684 1.3264 0.0000 35158.0839 -53397.2473 308.0333 -88555.3312 -53211.1351 308.0677 -12213.8333 58.8982 456038.0896 49.3203 48.1302 SMD 1404900 -20.2354 -7.89598 -7.68686 0 0 -68.3771 PRESSURE: 1404900 -11228.9 -214.348 80.2872 -214.348 -12069.6 -648.969 101.023 -650.147 -13588.7 GPRESSURE: 1404900 822.398 27.5198 -107.01 39.4216 349.943 -429.978 159.137 -344.137 -1209.92 PRESSAVG: 1404900 636.531 3.61459 144.274 3.61459 531.824 -121.88 166.533 -125.433 -1173.89 GPRESSAVG: 1404900 629.758 12.9659 155.835 0.980924 534.61 -116.485 159.983 -129.928 -1164.67 ENERGY: 1404900 6335.7504 12233.4444 5020.9733 252.5546 -113633.8474 1277.8780 1.6674 0.0000 35125.7827 -53385.7966 307.7503 -88511.5793 -53198.3149 307.4751 -12295.7272 -12.5277 455752.6151 -1.8454 -0.0990 SMD 1405000 -20.4063 -7.69052 -7.57239 0 0 -76.3997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1405000 -11587.4 -357.298 -59.8875 -357.298 -12206.1 -196.547 -47.0746 -196.638 -13400.4 GPRESSURE: 1405000 318.131 -173.474 -140.74 54.6531 11.7482 -2.13716 -167.235 -203.51 -1573.88 PRESSAVG: 1405000 666.404 -4.69384 120.316 -4.69384 546.015 -92.9634 133.139 -91.015 -1217.4 GPRESSAVG: 1405000 665.836 -19.2356 108.59 4.07874 542.785 -104.493 138.712 -92.171 -1218.98 TIMING: 1405000 CPU: 32683.9, 0.0232006/step Wall: 32683.9, 0.0232006/step, 29.613 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1405000 6392.2388 12138.2355 5082.5216 253.8276 -113545.5960 1265.8050 0.5512 0.0000 34985.3503 -53427.0660 306.5199 -88412.4164 -53237.9544 307.6588 -12397.9414 -414.6654 457167.4366 -1.6600 -3.4517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1405000 WRITING COORDINATES TO DCD FILE AT STEP 1405000 WRITING COORDINATES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART VELOCITIES SMD 1405100 -20.8734 -7.42641 -7.77187 0 0 -62.6097 PRESSURE: 1405100 -11313.5 202.991 319.345 202.991 -11679.9 -477.505 348.952 -471.777 -13063.2 GPRESSURE: 1405100 888.3 277.406 302.115 169.407 553.862 -334.89 234.501 -116.328 -792.153 PRESSAVG: 1405100 590.158 -2.07578 69.6436 -2.07578 484.679 -191.043 88.6692 -188.251 -1099.13 GPRESSAVG: 1405100 601.238 3.48741 65.8619 -1.01891 481.855 -192.265 91.6656 -188.652 -1100.83 ENERGY: 1405100 6421.5367 12182.3639 5042.3408 244.2778 -113911.6408 1455.2196 1.5336 0.0000 35260.9399 -53303.4284 308.9344 -88564.3683 -53112.7894 308.0760 -12018.8650 216.6698 456019.6091 -8.0986 -5.9119 SMD 1405200 -21.0551 -7.88016 -8.03999 0 0 -44.0502 PRESSURE: 1405200 -11637.2 276.592 332.784 276.592 -11968.7 -361.649 358.668 -360.945 -12931.5 GPRESSURE: 1405200 638.449 175.218 94.444 263.354 300.678 -148.687 225.064 -195 -811.959 PRESSAVG: 1405200 724.475 28.8316 65.5291 28.8316 529.942 -136.857 94.0584 -135.041 -1212.35 GPRESSAVG: 1405200 720.824 30.3931 82.0036 19.9929 527.335 -130.33 90.1894 -143.6 -1205.86 ENERGY: 1405200 6295.4941 12237.7927 5023.4562 257.4606 -113767.8880 1489.9911 1.2750 0.0000 35152.0010 -53310.4172 307.9800 -88462.4182 -53122.3349 308.0641 -12179.1380 42.3895 455403.3051 14.0238 14.0984 SMD 1405300 -20.8462 -8.1472 -8.19123 0 0 -33.612 PRESSURE: 1405300 -10984.3 271.629 -165.973 271.629 -11659.3 -105.358 -144.836 -111.101 -13636.3 GPRESSURE: 1405300 748.712 341.108 -97.8578 165.518 523.783 -3.45345 -309.61 115.161 -1579.55 PRESSAVG: 1405300 750.379 57.6655 32.02 57.6655 485.83 -68.1834 58.8904 -72.1889 -1247.64 GPRESSAVG: 1405300 752.304 52.3527 30.9389 57.7897 484.693 -63.4887 65.8371 -56.8048 -1255.23 ENERGY: 1405300 6348.1528 12172.2794 5057.3011 258.6763 -113643.9574 1209.2568 1.1194 0.0000 35318.2111 -53278.9606 309.4362 -88597.1717 -53097.2625 308.4266 -12093.3092 -102.3530 455247.5466 -3.8095 -6.0785 SMD 1405400 -20.9642 -8.60781 -7.63026 0 0 -72.6567 PRESSURE: 1405400 -11056.5 0.183347 -102.935 0.183347 -11696.4 6.8763 -86.8816 5.84611 -13235.4 GPRESSURE: 1405400 1189.03 283.388 26.1291 -77.7715 532.635 -185.484 -92.9843 -82.771 -990.625 PRESSAVG: 1405400 820.538 29.4895 57.2209 29.4895 425.759 -157.382 74.7658 -160.235 -1226.91 GPRESSAVG: 1405400 807.226 29.2543 54.0513 32.5322 431.485 -162.314 69.7044 -159.392 -1218.24 ENERGY: 1405400 6325.0511 12298.3655 5022.7636 256.8919 -113961.2809 1592.0116 0.9033 0.0000 35119.7409 -53345.5530 307.6973 -88465.2939 -53157.6496 308.6087 -11996.1153 243.6802 455149.0828 6.4624 6.8230 SMD 1405500 -21.2257 -8.17229 -7.41906 0 0 -87.4002 PRESSURE: 1405500 -11662.5 29.9715 -186.841 29.9715 -11358.1 -226.797 -167.7 -233.3 -13351.4 GPRESSURE: 1405500 731.165 90.1749 -105.522 -28.9194 532.785 -79.9713 -116.85 -63.034 -1299.41 PRESSAVG: 1405500 690.218 26.1867 9.53976 26.1867 564.127 -90.3242 29.5887 -96.7705 -1285.62 GPRESSAVG: 1405500 702.781 31.712 7.08419 35.175 554.421 -91.2374 29.7747 -102.59 -1280.34 ENERGY: 1405500 6376.4163 12231.2471 5068.9902 247.1011 -113791.8511 1239.5690 0.8686 0.0000 35251.5162 -53376.1426 308.8519 -88627.6587 -53189.1811 308.3272 -12123.9993 -11.8192 455268.5812 -10.4263 -7.7127 SMD 1405600 -21.1528 -8.35766 -7.37023 0 0 -90.8623 PRESSURE: 1405600 -11357.9 86.3483 -67.4862 86.3483 -11666.5 -321.178 -59.1351 -327.566 -13504.3 GPRESSURE: 1405600 482.831 5.01785 -134.723 71.428 198.778 79.7571 -131.829 -63.7577 -1452.25 PRESSAVG: 1405600 779.123 54.5855 -20.9539 54.5855 388.2 -131.536 -7.41643 -140.005 -1199.85 GPRESSAVG: 1405600 771.633 53.9613 -22.8139 52.5328 394.972 -125.246 1.81484 -148.479 -1205.94 ENERGY: 1405600 6399.3057 12207.9870 5064.1519 261.5248 -113584.1864 1208.8767 0.6264 0.0000 35133.6475 -53308.0663 307.8192 -88441.7139 -53126.0231 308.2657 -12176.2381 -256.8814 454997.4802 -10.8420 -13.1127 SMD 1405700 -21.1916 -8.61131 -7.63572 0 0 -72.4859 PRESSURE: 1405700 -11012 69.8374 237.137 69.8374 -11678.1 -579.555 248.45 -579.545 -12947.8 GPRESSURE: 1405700 1278.93 127.335 187.427 74.5636 573.943 -317.777 183.603 -364.878 -789.473 PRESSAVG: 1405700 823.131 74.1822 41.0984 74.1822 478.989 -126.253 51.9821 -128.622 -1272.92 GPRESSAVG: 1405700 829.848 67.701 48.1128 68.3879 483.993 -132.458 38.7389 -122.154 -1272.12 ENERGY: 1405700 6425.4461 12139.3248 5057.3388 250.0972 -113849.6502 1591.0264 0.4096 0.0000 35130.8280 -53255.1794 307.7945 -88386.0074 -53074.4006 308.3131 -11879.2991 354.4666 454471.1580 9.7331 13.9082 SMD 1405800 -20.8444 -8.65688 -7.87019 0 0 -56.2648 PRESSURE: 1405800 -11450.2 242.191 76.3209 242.191 -11909.7 -243.624 89.7995 -242.725 -13443 GPRESSURE: 1405800 759.978 270.469 28.2772 130.615 685.942 -315.406 73.5426 -3.96352 -967.307 PRESSAVG: 1405800 752.501 -2.87855 62.4074 -2.87855 427.778 -135.153 77.7507 -133.119 -1247.31 GPRESSAVG: 1405800 753.761 4.97798 55.6733 -15.6111 426.121 -136.048 83.5071 -134.581 -1251.17 ENERGY: 1405800 6452.4963 12239.6680 5050.9605 269.4194 -113239.5503 1072.9401 0.5192 0.0000 34958.0474 -53195.4995 306.2807 -88153.5469 -53016.2751 308.1459 -12267.6223 159.5378 455697.7894 -22.3437 -23.7612 SMD 1405900 -20.5565 -8.18621 -7.57525 0 0 -76.8261 PRESSURE: 1405900 -11609 43.2052 -46.4182 43.2052 -12687.4 -558.504 -42.5554 -555.29 -14317.3 GPRESSURE: 1405900 714.624 75.1376 18.5715 -10.6897 42.1024 -337.033 44.5944 -375.481 -1788.21 PRESSAVG: 1405900 797.691 37.3586 70.0657 37.3586 480.351 -36.5177 81.6419 -35.6671 -1162.69 GPRESSAVG: 1405900 790.452 49.6972 78.8124 43.2667 474.712 -25.0718 72.8765 -43.3024 -1166.07 ENERGY: 1405900 6505.1513 12194.2286 5065.3699 261.4290 -113735.9929 1303.0683 0.3846 0.0000 35251.6014 -53154.7598 308.8526 -88406.3612 -52971.7022 308.0265 -12871.2688 -343.8292 455393.4750 38.4505 33.0324 SMD 1406000 -20.7147 -8.07247 -7.48053 0 0 -83.4768 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1406000 -11321.7 270.755 158.416 270.755 -11922.4 -63.6009 176.364 -74.1669 -13548.3 GPRESSURE: 1406000 924.615 214.235 16.0433 162.131 415.953 -113.272 71.9774 15.0918 -1355.32 PRESSAVG: 1406000 813.094 40.2559 -82.6805 40.2559 353.723 -156.901 -71.0865 -161.65 -1139.81 GPRESSAVG: 1406000 806.681 30.0168 -85.2547 55.4584 351.717 -165.452 -65.8617 -153.22 -1136.44 TIMING: 1406000 CPU: 32707.1, 0.0232751/step Wall: 32707.1, 0.0232751/step, 29.7016 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1406000 6383.4361 12167.9174 5028.3928 253.9698 -113686.9699 1420.0324 1.4066 0.0000 35217.5886 -53214.2261 308.5546 -88431.8147 -53028.5241 309.3516 -12264.1096 -4.9165 455813.3922 9.0031 7.3186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1406000 WRITING COORDINATES TO DCD FILE AT STEP 1406000 WRITING COORDINATES TO RESTART FILE AT STEP 1406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1406000 FINISHED WRITING RESTART VELOCITIES SMD 1406100 -20.6321 -8.41149 -7.64444 0 0 -72.1579 PRESSURE: 1406100 -11694.3 174.131 22.9675 174.131 -11840.1 -256.854 34.1372 -265.216 -13281.9 GPRESSURE: 1406100 315.675 103.199 -7.14816 42.0382 599.236 -168.341 136.56 -211.071 -1339.64 PRESSAVG: 1406100 757.042 73.6749 91.5004 73.6749 457.681 -168.996 105.456 -178.13 -1295.62 GPRESSAVG: 1406100 760.955 71.6049 93.6963 66.1526 460.204 -171.903 113.872 -167.374 -1302.02 ENERGY: 1406100 6469.9761 12280.6391 5044.0917 254.5096 -113455.1610 1143.2895 1.2470 0.0000 35032.5801 -53228.8280 306.9337 -88261.4081 -53050.5601 308.1839 -12272.0930 -141.5748 455685.5154 -26.9657 -26.9525 SMD 1406200 -20.5419 -8.36447 -7.65228 0 0 -71.6832 PRESSURE: 1406200 -11275.2 -95.2497 138.858 -95.2497 -11653.6 -89.5241 149.53 -94.823 -13666.8 GPRESSURE: 1406200 647.643 58.7302 161.997 -125.958 564.544 20.6399 151.181 -155.755 -1292.56 PRESSAVG: 1406200 668.875 58.5052 80.8127 58.5052 611.655 -34.6971 92.4226 -42.3952 -1343.46 GPRESSAVG: 1406200 667.207 52.3398 75.2636 58.1828 612.881 -31.978 87.0016 -54.0923 -1335.12 ENERGY: 1406200 6494.6800 12256.1360 5049.0053 259.0136 -113595.0699 1250.3276 0.7698 0.0000 35085.9053 -53199.2322 307.4009 -88285.1376 -53021.0919 308.4703 -12198.5205 -26.7915 455854.7267 -20.9783 -18.3451 SMD 1406300 -20.5782 -8.38509 -7.60268 0 0 -75.1987 PRESSURE: 1406300 -11450.9 -344.422 352.973 -344.422 -11203.8 -118.595 371.217 -114.768 -13156.6 GPRESSURE: 1406300 704.969 -169.802 302.32 191.518 686.932 -102.708 312.573 -178.345 -1198.06 PRESSAVG: 1406300 758.315 88.6442 65.11 88.6442 598.265 -4.32906 75.946 -6.35764 -1385.21 GPRESSAVG: 1406300 762.005 101.656 63.3304 86.271 592.568 -8.76202 73.0113 -5.54916 -1380.31 ENERGY: 1406300 6337.8462 12278.6277 5033.2763 248.5472 -113655.5460 1189.4221 1.2773 0.0000 35280.1818 -53286.3674 309.1030 -88566.5492 -53106.6828 309.0178 -11937.0833 64.6126 455950.7741 -9.5425 -8.5786 SMD 1406400 -20.9143 -8.06694 -7.27084 0 0 -98.3241 PRESSURE: 1406400 -11314.5 187.32 372.154 187.32 -11204.6 -434.427 385.536 -431.688 -13513.6 GPRESSURE: 1406400 606.377 185.136 361.12 71.9291 920.435 -302.328 384.419 -254.491 -1281.5 PRESSAVG: 1406400 632.704 101.303 79.9528 101.303 552.758 -59.0252 97.2281 -57.5591 -1177.45 GPRESSAVG: 1406400 635.332 88.1062 86.0119 106.356 558.681 -54.6986 99.6169 -56.6676 -1181.5 ENERGY: 1406400 6332.7166 12145.8355 5078.1076 239.3408 -113688.5821 1289.7500 1.1521 0.0000 35331.8324 -53269.8471 309.5555 -88601.6795 -53080.3100 308.3225 -12010.9004 81.7708 456172.1138 2.6713 4.1712 SMD 1406500 -21.1784 -8.27074 -7.53644 0 0 -79.9399 PRESSURE: 1406500 -11564.4 158.362 509.803 158.362 -11625.6 -695.4 513.897 -693.646 -13013.5 GPRESSURE: 1406500 891.658 122.097 388.39 77.9569 702.249 -363.507 356.365 -246.644 -907.495 PRESSAVG: 1406500 713.877 135.676 161.807 135.676 543.736 -158.115 169.488 -158.403 -1304.81 GPRESSAVG: 1406500 722.524 127.195 160.365 126.123 545.995 -156.301 167.051 -150.85 -1304.27 ENERGY: 1406500 6305.5719 12291.7386 5053.1576 249.2546 -113415.9760 1238.8942 0.8155 0.0000 35017.1110 -53259.4326 306.7981 -88276.5436 -53074.1052 308.3757 -12067.8538 228.8039 456037.7980 -15.7340 -11.9155 SMD 1406600 -21.0238 -8.93491 -7.64024 0 0 -72.7974 PRESSURE: 1406600 -12236.7 186.154 344.876 186.154 -12464.5 -37.2879 352.127 -37.1813 -13922.1 GPRESSURE: 1406600 177.427 4.80155 221.282 68.574 -215.061 159.921 258.842 74.6378 -1626.38 PRESSAVG: 1406600 630.204 102.404 115.205 102.404 587.901 -36.5158 122.181 -32.6061 -1138.46 GPRESSAVG: 1406600 628.406 112.985 115.107 106.025 585.058 -27.6767 128.515 -37.6527 -1139.33 ENERGY: 1406600 6324.8048 12225.8277 5018.0237 243.3936 -113455.2609 1245.2743 0.8832 0.0000 35132.1963 -53264.8573 307.8065 -88397.0536 -53075.5101 307.7168 -12874.4392 -554.6729 456683.1155 26.5498 24.7104 SMD 1406700 -21.3078 -8.40386 -7.75166 0 0 -65.1255 PRESSURE: 1406700 -12082 -56.96 305.417 -56.96 -11517.7 -107.66 318.602 -102.312 -13787.7 GPRESSURE: 1406700 520.897 -44.9304 196.77 -122.215 618.954 -66.711 364.339 -109.508 -1370.58 PRESSAVG: 1406700 660.812 55.7966 264.99 55.7966 522.83 64.6812 272.68 67.522 -1154.86 GPRESSAVG: 1406700 654.549 63.3705 262.217 50.8339 521.617 54.6246 261.42 66.9112 -1157.93 ENERGY: 1406700 6299.2959 12280.6984 5087.5724 238.0994 -113533.4473 1258.5017 1.2011 0.0000 35046.8354 -53321.2431 307.0586 -88368.0785 -53138.3667 307.9105 -12462.4631 -76.9083 455895.3848 9.5949 6.0792 SMD 1406800 -21.1671 -7.6512 -7.95737 0 0 -50.9027 PRESSURE: 1406800 -11777.8 7.61452 89.2159 7.61452 -12256.9 21.3231 108.234 13.7889 -13494.3 GPRESSURE: 1406800 535.545 50.2495 229.761 25.5212 148.969 -48.9264 139.938 -138.092 -1209.3 PRESSAVG: 1406800 738.171 55.7042 170.207 55.7042 473.675 76.1845 186.062 75.7381 -1133.04 GPRESSAVG: 1406800 735.033 55.9661 168.842 59.07 469.141 68.3283 194.933 81.6832 -1134.34 ENERGY: 1406800 6375.0871 12230.3193 5081.5245 230.8665 -113215.0728 1060.4862 1.8241 0.0000 34932.0303 -53302.9347 306.0527 -88234.9651 -53120.2628 307.6119 -12509.6530 -174.9272 455843.0879 26.2689 23.2795 SMD 1406900 -21.1524 -8.08688 -7.76248 0 0 -64.5126 PRESSURE: 1406900 -11314.2 69.0846 23.2023 69.0846 -11679.3 -8.05256 28.5759 -27.0794 -12996 GPRESSURE: 1406900 1021.65 47.36 27.0589 155.345 460.564 63.3329 102.771 125.247 -859.241 PRESSAVG: 1406900 708.08 57.5582 131.355 57.5582 379.859 89.2764 142.527 79.0664 -1085.46 GPRESSAVG: 1406900 710.993 46.6838 131.895 75.7965 382.226 97.6115 129.689 78.1089 -1085.61 ENERGY: 1406900 6319.6946 12218.0882 5064.0252 263.9629 -113768.2124 1368.8637 1.1188 0.0000 35129.3935 -53403.0656 307.7819 -88532.4590 -53223.9166 307.8764 -11996.4869 207.6588 454661.0759 0.8256 2.5378 SMD 1407000 -21.3478 -7.98454 -7.40705 0 0 -89.2774 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1407000 -11717.8 43.5545 74.9886 43.5545 -11203.1 240.26 91.4429 213.837 -13572.3 GPRESSURE: 1407000 642.246 51.4502 112.763 187.605 640.12 262.36 -24.9396 137.316 -1287.53 PRESSAVG: 1407000 674.463 123.191 105.85 123.191 533.361 62.6451 117.253 39.1618 -1202 GPRESSAVG: 1407000 682.049 124.307 106.743 113.37 527.535 60.0845 120.753 41.7502 -1203.64 TIMING: 1407000 CPU: 32730.5, 0.0233851/step Wall: 32730.5, 0.0233851/step, 29.8355 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1407000 6359.1075 12137.3822 5047.9573 262.5643 -113669.7047 1226.9240 2.1311 0.0000 35164.3059 -53469.3325 308.0878 -88633.6384 -53285.6810 308.1576 -12164.4017 -1.7219 454102.1781 1.9424 1.9824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1407000 WRITING COORDINATES TO DCD FILE AT STEP 1407000 WRITING COORDINATES TO RESTART FILE AT STEP 1407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1407000 FINISHED WRITING RESTART VELOCITIES SMD 1407100 -21.0613 -7.60458 -7.4811 0 0 -84.2018 PRESSURE: 1407100 -11786.6 101.765 118.904 101.765 -11826.2 15.1658 128.795 -10.2924 -14584.9 GPRESSURE: 1407100 618.23 78.3189 -114.407 69.9372 285.474 -84.3126 77.3006 73.6323 -2134.84 PRESSAVG: 1407100 617.261 203.704 134.924 203.704 561.009 44.2375 150.706 20.4379 -1205.64 GPRESSAVG: 1407100 612.154 198.785 135.722 203.349 572.855 51.3231 160.31 5.33017 -1203.4 ENERGY: 1407100 6348.6116 12168.9527 5044.7243 246.7266 -113174.6565 1084.5818 2.4646 0.0000 34826.9993 -53451.5956 305.1325 -88278.5949 -53266.0047 307.3542 -12732.5268 -410.3801 454621.5886 -9.1236 -6.1290 SMD 1407200 -20.5039 -7.88832 -8.018 0 0 -46.9675 PRESSURE: 1407200 -11192.2 -46.1889 218.926 -46.1889 -10927.2 -0.782053 223.946 -13.6056 -13442.3 GPRESSURE: 1407200 1269.63 54.2769 73.3537 -23.0115 1107.16 34.6638 -63.9014 -50.2343 -1024.68 PRESSAVG: 1407200 741.735 -20.6841 117.366 -20.6841 667.834 -9.40033 123.303 -30.872 -1395.49 GPRESSAVG: 1407200 737.194 -19.0643 123.847 -13.9954 671.497 -28.4154 121.606 -12.5873 -1393.68 ENERGY: 1407200 6353.6691 12259.6201 5063.3088 233.7940 -113931.3360 1319.3035 2.5022 0.0000 35219.7911 -53479.3473 308.5739 -88699.1384 -53297.1639 307.2720 -11853.9163 450.7046 453717.3197 4.6923 5.0043 SMD 1407300 -20.6423 -8.45787 -7.58384 0 0 -77.2026 PRESSURE: 1407300 -11866.9 -274.081 -247.781 -274.081 -11707.2 185.203 -239.078 184.717 -13912.6 GPRESSURE: 1407300 550.612 -171.481 54.7121 -116.533 559.481 303.017 -280.711 16.4495 -1698.63 PRESSAVG: 1407300 591.373 -15.1015 69.5664 -15.1015 699.633 -0.386992 75.8897 -4.77028 -1346.7 GPRESSAVG: 1407300 592.174 -7.75218 65.8658 -22.0457 694.543 12.6851 76.3444 -5.64544 -1347.31 ENERGY: 1407300 6402.5390 12259.8226 5086.2067 240.8609 -113457.3676 1001.2663 1.3255 0.0000 34952.7515 -53512.5951 306.2343 -88465.3466 -53328.3959 307.8591 -12495.5784 -196.1795 455164.9250 -18.5661 -20.1981 SMD 1407400 -21.0711 -8.68455 -7.25225 0 0 -100.31 PRESSURE: 1407400 -12145.5 333.833 57.8855 333.833 -11599.3 -25.5161 59.158 -27.4678 -13678.1 GPRESSURE: 1407400 214.82 220.222 362.343 309.931 681.598 75.7586 245.48 104.309 -1199.94 PRESSAVG: 1407400 616.402 32.0445 58.452 32.0445 662.451 51.2618 61.7551 49.1649 -1267.13 GPRESSAVG: 1407400 621.374 21.1474 60.6018 41.7157 660.617 57.8944 56.6252 43.7068 -1267.68 ENERGY: 1407400 6305.8123 12266.3363 5037.3300 242.3159 -113502.0559 1143.8244 0.7040 0.0000 35000.3918 -53505.3413 306.6517 -88505.7331 -53320.5003 307.6657 -12474.3087 -101.1746 455021.1309 3.9070 4.7699 SMD 1407500 -21.1429 -8.42825 -7.43799 0 0 -87.475 PRESSURE: 1407500 -11300.8 33.1171 -271.034 33.1171 -11637.8 26.6626 -269.719 19.051 -13925 GPRESSURE: 1407500 946.82 -25.9891 -19.3097 -79.1009 389.484 58.0049 -210.893 58.5385 -1587.65 PRESSAVG: 1407500 637.34 -46.1844 -1.5417 -46.1844 750.204 50.7421 3.97426 48.0806 -1328.32 GPRESSAVG: 1407500 635.407 -37.3433 -3.79082 -58.3066 739.354 38.3045 12.8975 38.5032 -1331.09 ENERGY: 1407500 6314.9416 12265.0296 5067.2733 239.4004 -113693.3880 1307.7882 0.9346 0.0000 35139.7762 -53358.2441 307.8729 -88498.0203 -53172.8228 308.3089 -12287.8620 -83.7808 454629.4008 19.7410 14.5585 SMD 1407600 -20.7668 -7.80182 -7.5921 0 0 -76.8366 PRESSURE: 1407600 -11249.9 -24.9536 19.1474 -24.9536 -11610.7 -227.072 27.8192 -250.146 -13815.2 GPRESSURE: 1407600 706.102 -50.5888 118.079 -19.3138 401.757 -216.468 103.456 -135.35 -1538.14 PRESSAVG: 1407600 733.038 13.0442 145.631 13.0442 565.745 107.644 151.1 90.9242 -1366.09 GPRESSAVG: 1407600 727.946 14.7371 142.565 9.16104 569.672 117.684 136.109 82.6931 -1363.86 ENERGY: 1407600 6494.8132 12173.1668 5068.1531 250.1880 -113427.3203 1130.4263 2.1027 0.0000 34861.1520 -53447.3182 305.4317 -88308.4701 -53267.0999 308.2876 -12225.2888 -143.4277 455041.7127 -22.4363 -22.0792 SMD 1407700 -20.7482 -8.20981 -7.46303 0 0 -85.8742 PRESSURE: 1407700 -11047.6 -180.998 132.412 -180.998 -11345.8 100.393 134.489 83.6275 -13727.6 GPRESSURE: 1407700 1037.9 -69.1442 146.488 -142.836 893.628 33.2868 28.9624 36.5136 -1473.65 PRESSAVG: 1407700 696.58 -42.9743 16.2411 -42.9743 644.612 -47.4989 25.4839 -68.5242 -1354.6 GPRESSAVG: 1407700 708.888 -42.7532 17.9619 -37.9896 641.329 -60.9053 25.9542 -48.9646 -1349.7 ENERGY: 1407700 6413.2591 12208.2212 5020.5196 254.7359 -113891.3447 1496.1691 1.3726 0.0000 35215.0786 -53281.9886 308.5326 -88497.0672 -53096.9373 308.1672 -12040.3273 152.6241 454504.9600 -4.4687 0.1721 SMD 1407800 -20.8605 -8.29083 -7.57688 0 0 -78.0335 PRESSURE: 1407800 -11138.3 -58.2177 249.56 -58.2177 -10934.2 205.587 262.67 196.599 -13493.4 GPRESSURE: 1407800 942.173 -5.34155 47.4776 29.9338 1166.13 106.415 -57.5496 -12.2767 -1246 PRESSAVG: 1407800 792.509 17.5968 134.798 17.5968 607.479 143.329 142.51 131.878 -1391.68 GPRESSAVG: 1407800 788.963 22.1417 134.877 19.0805 610.719 152.748 145.139 119.124 -1394.78 ENERGY: 1407800 6363.8788 12349.0469 5045.0612 262.0563 -113767.0595 1382.2749 1.1116 0.0000 35122.7419 -53240.8879 307.7236 -88363.6298 -53058.0094 309.1877 -11855.2854 287.4324 454972.8884 2.7682 1.6359 SMD 1407900 -20.7096 -8.56968 -7.48313 0 0 -84.6165 PRESSURE: 1407900 -11202.4 133.621 266.667 133.621 -11664.8 27.1764 276.505 23.7365 -13539.6 GPRESSURE: 1407900 893.89 148.637 276.9 220.787 596.901 113.452 162.245 131.938 -1146.76 PRESSAVG: 1407900 709.522 64.3557 80.5682 64.3557 509.635 53.4581 88.7946 52.5349 -1320.13 GPRESSAVG: 1407900 710.703 71.6603 76.0759 64.6743 510.889 46.1193 101.325 58.6649 -1316.36 ENERGY: 1407900 6472.7471 12232.5281 5035.4090 251.5975 -113410.2036 1076.0811 0.9722 0.0000 35094.4476 -53246.4209 307.4757 -88340.8685 -53060.4011 309.2837 -12135.5848 114.6773 455303.6998 -33.6579 -31.5886 SMD 1408000 -20.5142 -8.47957 -7.50345 0 0 -83.2743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1408000 -11286.7 76.589 -279.936 76.589 -12188.1 80.8818 -262.322 78.0199 -14131.7 GPRESSURE: 1408000 721.3 -14.4833 -23.7608 3.06758 121.232 -138.433 -91.0868 -1.85121 -1680.29 PRESSAVG: 1408000 772.94 71.8698 134.351 71.8698 574.018 76.7765 147.479 70.8994 -1336.49 GPRESSAVG: 1408000 769.211 68.1523 140.994 66.3402 580.473 82.6521 143.611 64.5818 -1338.63 TIMING: 1408000 CPU: 32753.9, 0.0233449/step Wall: 32753.9, 0.0233449/step, 29.7777 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1408000 6431.3392 12192.7286 5086.0733 248.8775 -113285.5455 984.3528 1.6016 0.0000 35117.5206 -53223.0520 307.6779 -88340.5725 -53044.1377 308.8274 -12535.4934 -279.2536 455635.3363 3.4876 3.6860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1408000 WRITING COORDINATES TO DCD FILE AT STEP 1408000 WRITING COORDINATES TO RESTART FILE AT STEP 1408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1408000 FINISHED WRITING RESTART VELOCITIES SMD 1408100 -20.7517 -8.17237 -7.55755 0 0 -79.5846 PRESSURE: 1408100 -11086.7 217.358 21.4518 217.358 -11676.4 366.19 27.5323 358.313 -13900.3 GPRESSURE: 1408100 1106.9 117.317 115.034 241.08 580.225 183.614 48.2892 182.015 -1484.85 PRESSAVG: 1408100 861.552 37.9527 114.677 37.9527 487.713 101.228 123.676 97.6426 -1246.09 GPRESSAVG: 1408100 856.966 31.736 110.233 47.6058 479.781 104.715 119.631 102.342 -1251.94 ENERGY: 1408100 6410.0687 12231.0332 5076.5907 244.4615 -113402.2418 1081.3564 0.9411 0.0000 35104.6543 -53253.1358 307.5651 -88357.7901 -53067.0365 308.0532 -12221.1311 67.4269 454071.5541 34.3915 28.2705 SMD 1408200 -21.1953 -7.63995 -7.96463 0 0 -51.3705 PRESSURE: 1408200 -11331.6 138.422 -48.7323 138.422 -11722.7 364.973 -57.6411 360.796 -13645.8 GPRESSURE: 1408200 844.644 248.002 -56.4144 5.06504 678.287 74.6133 9.97963 76.1504 -1506.58 PRESSAVG: 1408200 890.216 143.545 125.896 143.545 493.497 187.811 120.873 180.319 -1346.13 GPRESSAVG: 1408200 882.693 132.034 128.16 140.179 498.331 186.652 122.073 178.808 -1344.89 ENERGY: 1408200 6396.7279 12189.4920 4991.9916 234.4090 -113240.7090 1117.3206 1.3811 0.0000 35043.8477 -53265.5392 307.0324 -88309.3869 -53080.4892 308.6533 -12233.3723 5.4495 454699.6297 12.5279 12.0451 LDB: ============= START OF LOAD BALANCING ============== 32802.9 LDB: ============== END OF LOAD BALANCING =============== 32802.9 SMD 1408300 -20.8873 -8.01134 -7.98677 0 0 -49.9021 PRESSURE: 1408300 -11550.2 216.692 -27.8266 216.692 -11887.2 260.112 -25.4704 246.866 -13391.9 GPRESSURE: 1408300 498.669 424.011 166.487 147.144 313.078 160.327 199.152 113.651 -1183.89 PRESSAVG: 1408300 643.573 163.534 141.719 163.534 524.917 28.9615 136.436 16.3549 -1186.09 GPRESSAVG: 1408300 650.757 167.031 136.89 162.6 523.805 22.5629 129.12 12.406 -1189.16 ENERGY: 1408300 6461.4464 12261.9598 5013.1225 239.8873 -113703.6217 1421.3752 2.4466 0.0000 35038.7363 -53264.6476 306.9876 -88303.3839 -53084.0091 308.8330 -12276.4246 -124.0483 455032.0860 -5.8674 -4.8663 LDB: ============= START OF LOAD BALANCING ============== 32805.3 LDB: TIME 32805.3 LOAD: AVG 1.5379 MAX 1.57763 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25628 LDB: TIME 32805.3 LOAD: AVG 1.5379 MAX 1.57763 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25628 LDB: ============== END OF LOAD BALANCING =============== 32805.3 SMD 1408400 -20.5621 -8.39008 -7.77145 0 0 -64.9319 PRESSURE: 1408400 -11008.5 103.005 265.976 103.005 -11422.6 434.094 268.338 419.785 -13364.4 GPRESSURE: 1408400 939.976 43.8376 263.165 45.1159 660.93 276.391 183.75 222.212 -1062.94 PRESSAVG: 1408400 761.354 151.846 194.761 151.846 477.185 83.5554 197.818 71.0204 -1267.81 GPRESSAVG: 1408400 757.226 150.811 197.251 143.609 475.808 80.1552 211.77 79.2689 -1264.75 ENERGY: 1408400 6420.0134 12281.4684 5063.3945 246.7903 -113526.1307 1276.5873 1.5243 0.0000 34943.5050 -53292.8475 306.1533 -88236.3525 -53113.3878 308.3521 -11931.8563 179.3217 454927.6579 -9.7583 -10.5729 SMD 1408500 -20.7903 -7.8842 -7.66857 0 0 -72.1493 PRESSURE: 1408500 -11344.4 -67.9956 546.401 -67.9956 -11733.7 199.205 551.947 188.759 -13141.6 GPRESSURE: 1408500 436.376 -45.8343 368.844 11.3505 310.221 132.243 323.143 -106.807 -1058.71 PRESSAVG: 1408500 832.501 59.7756 66.139 59.7756 363.595 62.4234 67.3045 48.8852 -1197.98 GPRESSAVG: 1408500 835.523 58.6991 66.5997 63.3944 366.677 63.8179 57.9762 43.6396 -1195.5 ENERGY: 1408500 6307.8949 12277.8079 4994.5670 242.4916 -113401.9177 1028.6024 0.9011 0.0000 35392.3897 -53157.2632 310.0861 -88549.6529 -52968.0273 308.3070 -12073.2435 -104.0366 454049.3437 -0.6263 2.2325 SMD 1408600 -20.9713 -7.64094 -7.39916 0 0 -90.9367 PRESSURE: 1408600 -10803.2 -82.2007 34.8559 -82.2007 -11295.3 -36.3785 43.795 -50.8323 -13886.8 GPRESSURE: 1408600 980.229 -52.7774 -15.9978 -270.47 682.755 150.219 134.61 -56.3532 -1403.78 PRESSAVG: 1408600 753.222 13.5503 91.6909 13.5503 424.871 84.3019 97.3329 75.0458 -1275.61 GPRESSAVG: 1408600 758.216 11.8265 95.1167 10.8878 424.071 92.0317 95.7492 85.5004 -1277.8 ENERGY: 1408600 6411.4068 12236.5008 5003.2578 251.2232 -113518.6648 1229.8118 1.1027 0.0000 35352.8064 -53032.5553 309.7393 -88385.3617 -52847.1609 309.0562 -11995.1103 86.4020 453651.9915 -32.5049 -31.8383 SMD 1408700 -20.6924 -8.02251 -8.01062 0 0 -48.5227 PRESSURE: 1408700 -11422.2 225.2 -166.545 225.2 -11665.3 85.8078 -153.48 71.053 -13614.4 GPRESSURE: 1408700 960.671 -10.9321 30.4933 -73.2343 589.084 260.077 20.3595 195.676 -1176.12 PRESSAVG: 1408700 852.028 23.2761 20.1251 23.2761 551.823 58.4033 30.3832 45.7581 -1355.25 GPRESSAVG: 1408700 851.087 25.7657 17.5437 25.3114 556.375 53.6498 33.465 33.4138 -1350.23 ENERGY: 1408700 6431.0958 12242.2146 4995.8402 256.8736 -113558.9002 1200.0660 1.3006 0.0000 35414.1603 -53017.3492 310.2768 -88431.5094 -52833.2695 309.5385 -12233.9521 124.5445 454650.5404 16.2011 19.0782 SMD 1408800 -20.8971 -8.06685 -8.40544 0 0 -21.1603 PRESSURE: 1408800 -12138.3 271.954 95.8369 271.954 -12062.2 87.7489 112.938 74.9997 -13885.4 GPRESSURE: 1408800 594.252 41.7819 153.473 -6.97169 72.2783 77.2085 325.715 225.378 -1548.46 PRESSAVG: 1408800 712.281 -26.2841 15.6872 -26.2841 545.391 70.5529 32.7969 56.9203 -1346.72 GPRESSAVG: 1408800 718.092 -22.0761 19.4289 -21.07 544.484 60.3039 39.7428 61.6325 -1356.46 ENERGY: 1408800 6387.1206 12159.3060 5102.6907 263.1783 -113377.6745 1114.0707 1.8848 0.0000 35238.7852 -53110.6381 308.7403 -88349.4233 -52914.3526 309.4587 -12695.2934 -293.9753 454985.3982 -29.6840 -31.2951 SMD 1408900 -20.8484 -8.01373 -7.85003 0 0 -59.819 PRESSURE: 1408900 -12115.5 -95.2857 422.526 -95.2857 -11881.9 147.302 425.945 132.452 -13824.6 GPRESSURE: 1408900 298.085 -83.9008 277.045 -139.437 439.326 34.6239 46.3325 -17.5216 -1377.37 PRESSAVG: 1408900 853.828 -59.2538 121.652 -59.2538 610.812 93.2253 129.123 81.5691 -1317.24 GPRESSAVG: 1408900 849.241 -61.0979 110.323 -57.3697 596.912 101.788 132.798 77.8118 -1304.23 ENERGY: 1408900 6414.0746 12289.9971 5069.4242 264.2829 -113654.1130 1126.1469 1.3166 0.0000 35347.3503 -53141.5203 309.6915 -88488.8706 -52952.1447 309.7352 -12607.3285 -213.3192 454624.4698 49.1346 47.3067 SMD 1409000 -20.5975 -8.03075 -7.38916 0 0 -91.9099 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1409000 -11502.1 -394.744 -159.194 -394.744 -11775.6 -208.174 -152.582 -222.578 -13793.8 GPRESSURE: 1409000 645.17 -175.871 -72.052 -221.588 294.829 -149.854 -156.436 -314.063 -1384.94 PRESSAVG: 1409000 739.172 -34.5714 115.377 -34.5714 645.496 0.521667 121.771 -14.1907 -1361.59 GPRESSAVG: 1409000 738.608 -30.2963 125.32 -39.9752 644.621 -2.3005 115.491 -20.5189 -1367.25 TIMING: 1409000 CPU: 32777.1, 0.0232779/step Wall: 32777.1, 0.0232779/step, 29.6858 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1409000 6324.2107 12246.1549 5020.6035 249.1944 -113596.4339 1121.1557 1.3418 0.0000 35362.3788 -53271.3941 309.8232 -88633.7729 -53080.5706 309.4306 -12357.1729 -148.3133 454425.3375 7.6940 5.3270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1409000 WRITING COORDINATES TO DCD FILE AT STEP 1409000 WRITING COORDINATES TO RESTART FILE AT STEP 1409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1409000 FINISHED WRITING RESTART VELOCITIES SMD 1409100 -20.499 -8.07599 -7.85597 0 0 -59.5453 PRESSURE: 1409100 -11520.4 -119.482 -147.174 -119.482 -11091.4 138.381 -143.395 126.313 -13568.6 GPRESSURE: 1409100 658.028 282.247 -35.8695 -11.1365 998.319 217.754 -85.4962 244.118 -1101.86 PRESSAVG: 1409100 687.483 -106.869 53.2929 -106.869 503.328 57.2733 58.2717 42.6264 -1267.18 GPRESSAVG: 1409100 689.563 -112.498 49.6497 -103.184 509.767 57.8459 59.3858 45.8448 -1270.34 ENERGY: 1409100 6423.4686 12188.8856 5035.6094 248.3264 -113547.0368 1262.7192 1.1782 0.0000 35154.3538 -53232.4956 308.0006 -88386.8493 -53048.6654 308.9067 -12060.1066 184.8278 454241.5763 -25.4580 -23.6702 SMD 1409200 -20.6086 -8.00228 -8.42683 0 0 -19.9525 PRESSURE: 1409200 -11740.3 -12.9486 -132.714 -12.9486 -11693.9 141.249 -131.909 136.216 -14173.5 GPRESSURE: 1409200 765.713 10.5087 285.58 224.834 620.084 3.48539 -61.1733 215.497 -1558.23 PRESSAVG: 1409200 646.276 0.27406 98.0406 0.27406 605.69 26.6082 97.7673 18.3217 -1401.39 GPRESSAVG: 1409200 650.76 -2.19757 111.679 -2.52786 611.479 32.5987 101.315 24.7359 -1400.23 ENERGY: 1409200 6464.3941 12209.4950 5031.9213 243.1643 -113555.5309 1238.4159 0.3025 0.0000 35111.1306 -53256.7071 307.6219 -88367.8377 -53072.5300 308.8810 -12535.8924 -57.4779 454042.1772 -49.8089 -45.9985 SMD 1409300 -20.9423 -8.54244 -8.01392 0 0 -48.7105 PRESSURE: 1409300 -11596.3 -72.5795 338.002 -72.5795 -12045.3 195.43 343.156 184.341 -13916.2 GPRESSURE: 1409300 847.097 38.9915 229.926 7.64277 99.4024 328.198 170.412 118.892 -1585.5 PRESSAVG: 1409300 852.059 -11.4559 114.619 -11.4559 503.918 224.155 117.357 216.178 -1324.93 GPRESSAVG: 1409300 835.498 -0.267918 93.3764 -14.3841 502.887 221.758 114.41 211.953 -1326 ENERGY: 1409300 6409.2751 12235.2483 5005.9723 245.9585 -113754.3323 1292.4797 0.6181 0.0000 35263.4254 -53301.3549 308.9562 -88564.7802 -53111.6646 308.8584 -12519.2719 -213.0013 454415.2533 10.3505 4.1295 SMD 1409400 -21.1466 -7.91554 -7.48567 0 0 -85.4824 PRESSURE: 1409400 -11256.4 -180.996 -74.4701 -180.996 -11325.5 391.752 -72.8356 386.402 -13343.9 GPRESSURE: 1409400 1172.8 -157.934 -68.0599 -202.13 857.196 452.148 -140.11 340.731 -801.397 PRESSAVG: 1409400 764.501 -74.0513 186.157 -74.0513 491.215 158.451 188.933 152.885 -1141.47 GPRESSAVG: 1409400 770.475 -88.2861 197.777 -68.8141 487.243 155.852 186.156 149.585 -1145.85 ENERGY: 1409400 6389.2327 12204.2559 5006.6280 257.5440 -113660.7067 1328.1105 0.7621 0.0000 35068.3004 -53405.8730 307.2466 -88474.1735 -53220.8693 308.7902 -11975.2352 409.5330 452887.9687 38.0804 37.2896 SMD 1409500 -20.6773 -7.72882 -7.7135 0 0 -69.722 PRESSURE: 1409500 -11525.2 217.665 290.075 217.665 -11312 248.15 295.809 233.077 -13819.5 GPRESSURE: 1409500 826.119 117.636 128.337 254.241 659.727 171.749 265.556 151.073 -1338.71 PRESSAVG: 1409500 780.156 -8.04945 185.089 -8.04945 581.525 175.987 189.552 162.546 -1327.85 GPRESSAVG: 1409500 778.379 3.80615 187.189 -14.1385 585.129 185.72 183.071 170.638 -1320.61 ENERGY: 1409500 6384.9024 12156.0137 5008.5338 251.0680 -113728.6900 1288.5031 1.4305 0.0000 35276.2854 -53361.9531 309.0689 -88638.2385 -53174.9880 308.1372 -12218.8935 49.0447 452764.8817 11.2760 14.3000 SMD 1409600 -20.5952 -8.08212 -7.9493 0 0 -53.4085 PRESSURE: 1409600 -11239.4 -153.01 220.06 -153.01 -11378.5 454.308 227.88 437.129 -13228 GPRESSURE: 1409600 946.519 -115.218 203.188 -184.389 727.923 97.9138 116.373 81.0743 -1070.63 PRESSAVG: 1409600 739.687 8.16173 184.58 8.16173 594.602 253.92 192.727 239.151 -1323.77 GPRESSAVG: 1409600 751.281 4.77265 178.83 8.7151 590.963 248.875 209.736 227.538 -1326.21 ENERGY: 1409600 6478.5239 12287.2244 4983.8268 265.3304 -113412.0277 1099.5275 1.3221 0.0000 35016.2503 -53280.0222 306.7906 -88296.2726 -53097.9109 308.6803 -11948.6418 201.2719 453534.9656 3.5052 5.3448 SMD 1409700 -20.7397 -8.1098 -8.48621 0 0 -16.1741 PRESSURE: 1409700 -11680.6 -186.358 133.925 -186.358 -11838.5 581.311 146.626 577.043 -13255.6 GPRESSURE: 1409700 418.981 -119.623 440.765 -60.9013 420.133 335.779 -3.32848 209.565 -1417.32 PRESSAVG: 1409700 689.3 2.20822 131.802 2.20822 595.993 203.054 139.297 193.203 -1255.46 GPRESSAVG: 1409700 687.344 -4.12552 138.386 1.77794 603.392 193.757 122.457 205.014 -1255.53 ENERGY: 1409700 6508.1135 12390.0021 4972.5095 249.4039 -113506.8293 1158.5676 1.5890 0.0000 34911.9845 -53314.6592 305.8771 -88226.6437 -53124.0508 308.3035 -12258.2477 -192.7370 453746.1097 9.9433 11.7346 SMD 1409800 -20.8313 -7.80809 -8.00626 0 0 -49.5903 PRESSURE: 1409800 -11467.2 43.2783 113.948 43.2783 -12158.4 280.789 134.754 273.27 -13060.8 GPRESSURE: 1409800 560.166 30.0922 255.014 118.714 481.133 125.089 142.514 -7.17437 -1045.02 PRESSAVG: 1409800 769.795 -4.83577 104.975 -4.83577 476.092 113.3 124.652 103.945 -1198.89 GPRESSAVG: 1409800 768.945 4.36437 104.554 -0.32868 483.472 117.667 130.557 111.658 -1197.59 ENERGY: 1409800 6493.2606 12109.8255 4982.5085 263.2972 -113801.2467 1462.8360 1.2699 0.0000 35192.6108 -53295.6383 308.3358 -88488.2491 -53107.2976 308.3712 -12228.7911 -1.2408 453447.6116 15.6657 18.2753 SMD 1409900 -20.9338 -7.68234 -8.23025 0 0 -34.0966 PRESSURE: 1409900 -11971.9 -187.836 44.7073 -187.836 -11917.1 191.309 49.0312 174.174 -12750.9 GPRESSURE: 1409900 625.449 -65.23 73.0795 -183.822 811.244 72.2077 -20.1296 -99.8987 -573.941 PRESSAVG: 1409900 587.789 -101.268 129.891 -101.268 577.141 64.498 140.849 52.4052 -1209.04 GPRESSAVG: 1409900 589.074 -107.373 122.448 -96.7407 574.902 73.5343 136.755 43.5292 -1213.9 ENERGY: 1409900 6533.5374 12110.2062 5020.6166 248.3748 -113913.4943 1374.4700 1.0472 0.0000 35270.0188 -53355.2231 309.0140 -88625.2420 -53168.3370 308.7460 -12213.3387 287.5842 452855.6145 -14.7051 -16.6427 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1410000 -21.2666 -7.90888 -8.19472 0 0 -36.635 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1410000 -11827.5 -120.229 143.599 -120.229 -12178.1 22.5827 153.802 7.74562 -13383.5 GPRESSURE: 1410000 503.718 -44.9579 29.3358 56.6685 297.801 -87.0302 -4.52774 -87.371 -1240.33 PRESSAVG: 1410000 710.453 26.2986 78.967 26.2986 526.693 126.12 90.4407 107.887 -1220.74 GPRESSAVG: 1410000 715.045 27.924 89.17 13.7334 515.263 121.052 89.363 103.009 -1224.76 TIMING: 1410000 CPU: 32800.5, 0.0233767/step Wall: 32800.5, 0.0233767/step, 29.8053 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410000 6454.2050 12242.7066 5078.1296 258.1841 -113667.1919 1078.5686 0.6423 0.0000 35248.2759 -53306.4797 308.8235 -88554.7556 -53115.9933 308.5220 -12463.0215 -146.2689 453556.5661 5.4672 1.8507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1410000 WRITING COORDINATES TO DCD FILE AT STEP 1410000 WRITING COORDINATES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART VELOCITIES SMD 1410100 -21.2033 -7.8156 -8.24447 0 0 -33.2478 PRESSURE: 1410100 -11688 46.6891 490.703 46.6891 -12601.3 202.031 503.26 182.924 -13455.9 GPRESSURE: 1410100 177.667 -59.8598 147 122.438 -302.706 28.009 110.082 291.133 -1323.23 PRESSAVG: 1410100 571.201 11.6583 85.8227 11.6583 494.578 81.4021 98.1006 64.8745 -1104.59 GPRESSAVG: 1410100 567.574 21.2156 72.3869 14.3824 499.258 80.2046 99.4209 65.0786 -1097.65 ENERGY: 1410100 6479.2796 12252.7705 5007.9907 256.5679 -113313.0291 856.4766 1.5274 0.0000 35163.8275 -53294.5889 308.0836 -88458.4164 -53111.3373 308.6927 -12581.7379 -482.7564 453425.9630 -12.9372 -10.2714 SMD 1410200 -20.8375 -7.54635 -8.01881 0 0 -48.9959 PRESSURE: 1410200 -10988.3 -89.0733 -6.99124 -89.0733 -11197.4 101.365 -5.09358 79.388 -13098.9 GPRESSURE: 1410200 1251.61 75.5416 -272.481 64.3242 1057.37 102.892 -92.5535 82.515 -662.816 PRESSAVG: 1410200 739.697 -26.0251 132.93 -26.0251 485.119 35.9523 139.24 13.7582 -1147 GPRESSAVG: 1410200 734.62 -36.0446 137.155 -16.3412 489.82 33.5291 141.22 17.1551 -1138.67 ENERGY: 1410200 6431.0525 12271.0252 4992.7492 250.5310 -113551.6176 1059.6284 1.7872 0.0000 35243.1903 -53301.6538 308.7789 -88544.8441 -53115.2460 308.5825 -11761.5261 548.7214 453076.9197 25.9389 28.5900 SMD 1410300 -21.2014 -7.83562 -7.60891 0 0 -77.5445 PRESSURE: 1410300 -12473.3 -351.459 243.179 -351.459 -12012.5 41.1712 250.332 16.3817 -13950.7 GPRESSURE: 1410300 309.226 -220.124 74.1229 -248.942 17.4098 127.717 26.6759 10.1557 -1680.27 PRESSAVG: 1410300 648.211 52.5007 145.998 52.5007 507.718 59.8569 151.179 36.6759 -1178.75 GPRESSAVG: 1410300 647.661 63.9316 143.163 44.8177 502.462 65.5401 153.662 42.6927 -1187.86 ENERGY: 1410300 6479.9757 12192.2433 5041.0546 255.3543 -113309.4181 1058.1684 2.1542 0.0000 35078.1669 -53202.3007 307.3331 -88280.4675 -53009.8088 308.9326 -12812.1709 -451.2126 454496.1660 -7.6087 -12.5795 SMD 1410400 -21.3635 -8.25807 -7.4815 0 0 -86.4666 PRESSURE: 1410400 -11746.1 -217.149 91.5473 -217.149 -11765.3 40.6681 91.5692 13.39 -13163 GPRESSURE: 1410400 821.3 117.735 33.688 33.7588 565.672 -61.9823 133.304 -42.4069 -1023.11 PRESSAVG: 1410400 770.431 -50.417 123.889 -50.417 489.224 90.6014 128.531 68.3024 -1224.17 GPRESSAVG: 1410400 771.946 -62.6129 127.207 -35.2108 489.249 81.0986 128.211 66.0837 -1220.78 ENERGY: 1410400 6494.8706 12294.5158 5092.8118 261.3740 -113621.8602 1151.2452 2.6060 0.0000 35213.3630 -53111.0739 308.5176 -88324.4369 -52925.8246 308.7086 -12224.7810 121.2868 453325.0074 11.8276 13.4723 SMD 1410500 -21.5332 -8.04549 -7.67012 0 0 -73.431 PRESSURE: 1410500 -11491.5 -269.494 -113.071 -269.494 -12404.6 491.968 -113.29 473.871 -13409.7 GPRESSURE: 1410500 768.13 -22.3386 24.5487 -33.1935 96.5549 333.147 56.9863 410.143 -1492.38 PRESSAVG: 1410500 698.256 -42.4093 78.7062 -42.4093 462.24 81.4255 78.4993 57.3429 -1131.3 GPRESSAVG: 1410500 701.934 -33.3605 82.8411 -55.6593 463.357 84.031 80.0633 61.5099 -1136.54 ENERGY: 1410500 6605.4018 12246.5162 5067.2836 254.8671 -113684.8298 1089.5007 1.0452 0.0000 35267.1724 -53153.0429 308.9890 -88420.2153 -52966.6165 309.7826 -12435.2633 -209.2324 454025.7084 9.7314 9.5833 SMD 1410600 -21.0856 -7.89248 -7.93169 0 0 -55.3265 PRESSURE: 1410600 -11511.4 -147.275 -17.2789 -147.275 -12196.8 -50.7324 -16.0564 -66.5688 -13215.7 GPRESSURE: 1410600 1146.21 -111.407 -93.2245 62.6809 498.593 -167.386 16.4051 -300.772 -880.054 PRESSAVG: 1410600 676.536 -25.2444 81.3218 -25.2444 490.838 49.9816 81.7564 32.154 -1147.57 GPRESSAVG: 1410600 667.003 -30.9951 79.3931 -20.9932 493.127 59.2751 82.3467 20.2977 -1146.23 ENERGY: 1410600 6576.8801 12140.6922 5044.9308 246.7463 -113914.8499 1445.3730 1.2088 0.0000 35288.5941 -53170.4245 309.1767 -88459.0186 -52983.4528 309.9009 -12307.9469 254.9155 452882.6664 6.6023 4.6326 SMD 1410700 -20.8599 -7.65419 -8.23349 0 0 -34.4274 PRESSURE: 1410700 -11306.1 -159.979 133.619 -159.979 -11332.8 -431.404 135.447 -448.362 -13366.4 GPRESSURE: 1410700 938.122 -55.3856 -28.0332 58.9906 832.143 -403.838 78.9428 -405.343 -988.06 PRESSAVG: 1410700 754.156 62.1575 98.7102 62.1575 519.092 -70.6965 101.214 -83.8847 -1234.1 GPRESSAVG: 1410700 753.992 59.4466 95.0537 64.5707 510.292 -72.3655 105.227 -76.8037 -1230.4 ENERGY: 1410700 6466.8843 12184.3784 5058.7089 252.2391 -113860.4044 1499.7795 2.1313 0.0000 35325.4508 -53070.8323 309.4996 -88396.2831 -52878.9596 310.0431 -12001.7569 260.7351 454334.1612 13.0510 11.2953 SMD 1410800 -21.3262 -7.85936 -7.88519 0 0 -58.6965 PRESSURE: 1410800 -12026.6 -364.788 -118.789 -364.788 -12223.9 1.4296 -112.975 -17.8792 -13966.5 GPRESSURE: 1410800 286.464 -163.212 -108.045 -36.2809 -8.75482 -81.934 -91.0349 -1.96188 -1703.4 PRESSAVG: 1410800 656.692 -51.9981 33.5622 -51.9981 474.73 -66.7955 38.5201 -85.6842 -1219.17 GPRESSAVG: 1410800 658.55 -49.8248 39.3583 -50.0332 481.347 -72.1557 32.1776 -87.0581 -1219.1 ENERGY: 1410800 6476.8699 12219.5417 5031.3242 240.9278 -113464.0636 1007.8110 1.1547 0.0000 35356.2286 -53130.2057 309.7693 -88486.4343 -52929.9519 309.4861 -12739.0248 -475.2316 454285.8768 -29.2483 -26.4018 SMD 1410900 -21.4238 -8.43781 -7.33917 0 0 -96.7027 PRESSURE: 1410900 -11486 -281.672 247.589 -281.672 -12193.6 -135.143 257.593 -154.548 -13262.7 GPRESSURE: 1410900 775.362 -67.8074 -84.3182 -194.953 48.514 -62.4586 341.457 -68.0443 -1143.44 PRESSAVG: 1410900 742.562 -59.85 132.608 -59.85 350.484 -82.7824 139.104 -99.0783 -1148.35 GPRESSAVG: 1410900 746.801 -56.835 118.249 -65.5003 352.876 -74.2048 141.162 -91.0032 -1146.46 ENERGY: 1410900 6386.5119 12237.6646 5081.4861 283.5536 -113699.2799 1167.1168 1.7524 0.0000 35421.2467 -53119.9478 310.3389 -88541.1945 -52923.4620 309.2422 -12314.0788 -106.5211 452638.8558 -18.4351 -15.5931 SMD 1411000 -21.0734 -8.23185 -7.05154 0 0 -116.757 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1411000 -11352.3 -85.2686 44.5871 -85.2686 -11563.1 48.6776 49.3309 29.0329 -12986.4 GPRESSURE: 1411000 765.944 -64.3804 125.976 -196.628 591.599 66.719 98.2035 226.698 -930.535 PRESSAVG: 1411000 741.075 14.3329 63.151 14.3329 379.094 -115.283 68.4469 -134.418 -1143.7 GPRESSAVG: 1411000 741.1 9.21711 75.498 9.60704 372.204 -119.576 75.4705 -132.779 -1150.07 TIMING: 1411000 CPU: 32823.8, 0.0233215/step Wall: 32823.8, 0.0233215/step, 29.7284 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1411000 6416.2909 12356.7545 5069.2041 254.4395 -113580.5851 939.8350 1.9717 0.0000 35436.4178 -53105.6715 310.4719 -88542.0893 -52919.4140 309.4701 -11967.2877 142.3362 452646.6865 -7.8445 -12.2565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1411000 WRITING COORDINATES TO DCD FILE AT STEP 1411000 WRITING COORDINATES TO RESTART FILE AT STEP 1411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1411000 FINISHED WRITING RESTART VELOCITIES SMD 1411100 -20.9377 -7.74679 -7.4325 0 0 -90.3574 PRESSURE: 1411100 -11936.2 -73.3613 236.253 -73.3613 -12576.4 81.74 242.345 70.1132 -13060.8 GPRESSURE: 1411100 382.202 181.481 156.722 -78.0241 -267.312 131.065 143.434 121.775 -1112.73 PRESSAVG: 1411100 663.353 37.9636 64.5256 37.9636 294.823 -104.069 70.614 -122.27 -965.473 GPRESSAVG: 1411100 667.2 47.7114 75.6393 37.6697 294.502 -98.9131 58.3471 -125.532 -967.543 ENERGY: 1411100 6417.8498 12176.5516 5125.5568 260.6184 -113576.3164 1052.2298 1.1412 0.0000 35494.7272 -53047.6415 310.9827 -88542.3686 -52864.2832 310.3311 -12524.4553 -332.6139 453929.9547 -2.4321 -1.9469 SMD 1411200 -21.0367 -7.90375 -7.87363 0 0 -59.7779 PRESSURE: 1411200 -11081.3 104.567 264.267 104.567 -12183.1 85.514 263.205 59.9591 -12472.8 GPRESSURE: 1411200 829.306 23.5488 226.872 180.958 273.124 98.18 173.979 218.414 -745.937 PRESSAVG: 1411200 648.134 88.5952 220.929 88.5952 315.048 43.8642 221.617 24.7051 -1024.77 GPRESSAVG: 1411200 644.551 82.9355 213.672 85.2907 322.894 34.4517 230.952 27.0102 -1017.08 ENERGY: 1411200 6431.9971 12307.2094 5043.5584 260.9983 -113404.4550 991.7139 2.6614 0.0000 35365.1264 -53001.1900 309.8472 -88366.3165 -52818.6988 310.1560 -11912.4177 118.8308 454411.2414 -20.5292 -16.5453 SMD 1411300 -21.1275 -8.03217 -8.31914 0 0 -28.8933 PRESSURE: 1411300 -11619.5 -264.557 44.1205 -264.557 -11660.4 95.5737 40.2264 70.6888 -12747.7 GPRESSURE: 1411300 629.567 -53.1093 -71.9721 8.70493 709.007 -82.9104 -96.6477 -6.2225 -816.921 PRESSAVG: 1411300 735.671 68.4735 105.743 68.4735 308.003 85.8037 101.858 60.4589 -1030.28 GPRESSAVG: 1411300 732.609 70.1897 99.2683 75.2431 305.595 80.8587 86.6358 55.4226 -1028.76 ENERGY: 1411300 6414.4270 12262.6488 5067.0563 261.8702 -113363.1330 1068.0553 2.8962 0.0000 35331.0414 -52955.1378 309.5486 -88286.1792 -52761.8360 309.8349 -12009.1823 173.8841 454610.4163 4.4649 3.1465 SMD 1411400 -21.1747 -7.60157 -8.44123 0 0 -20.4801 PRESSURE: 1411400 -11540.9 -162.715 151.926 -162.715 -11871.1 -225.444 148.765 -247.686 -13744.7 GPRESSURE: 1411400 428.926 -59.9601 -48.0977 42.8474 414.167 -53.5494 99.3525 -135.461 -1233.27 PRESSAVG: 1411400 739.358 53.8221 -0.375165 53.8221 328.701 12.6496 -4.33495 -10.0129 -1078.97 GPRESSAVG: 1411400 738.802 42.3159 8.47324 60.3154 326.655 23.8778 1.92982 -12.4146 -1077.23 ENERGY: 1411400 6487.7840 12303.8226 5052.0895 230.8713 -113690.9338 1273.9799 2.6832 0.0000 35358.2297 -52981.4736 309.7868 -88339.7033 -52796.9208 310.4242 -12385.5540 -130.0601 455089.1536 -3.6375 -3.9229 SMD 1411500 -21.6035 -7.95481 -8.34875 0 0 -26.9754 PRESSURE: 1411500 -11370.9 -197.986 203.194 -197.986 -11853.1 -63.4677 210.9 -93.2154 -13390.2 GPRESSURE: 1411500 698.02 -92.866 218.455 26.5847 390.231 -128.308 -20.2029 0.486314 -1290.98 PRESSAVG: 1411500 715.636 -38.7605 99.1033 -38.7605 440.809 45.0916 100.936 18.3155 -1075.09 GPRESSAVG: 1411500 718.955 -27.3503 95.1207 -52.1081 442.179 55.1032 99.8773 15.7908 -1076.06 ENERGY: 1411500 6491.8087 12350.3372 5048.2532 235.0123 -113443.2018 1206.8945 2.5554 0.0000 35033.6808 -53074.6596 306.9433 -88108.3404 -52894.1314 309.7238 -12204.7401 -67.5771 454802.2558 27.1166 28.3571 SMD 1411600 -21.6392 -8.11582 -7.65962 0 0 -74.9246 PRESSURE: 1411600 -11932.8 -277.925 -33.4115 -277.925 -11893 230.211 -20.6329 196.183 -14090.9 GPRESSURE: 1411600 596.703 -113.61 -34.8637 -189.142 492.495 179.894 4.04399 28.8508 -1600.46 PRESSAVG: 1411600 635.833 -21.8665 45.9541 -21.8665 455.747 66.6709 53.7266 40.0337 -1154.49 GPRESSAVG: 1411600 639.851 -25.1427 42.5523 -13.8009 461.403 48.8884 59.153 42.3418 -1158.87 ENERGY: 1411600 6542.1559 12341.2216 5062.6385 246.7556 -113535.1604 1152.8757 3.1068 0.0000 35136.8433 -53049.5632 307.8472 -88186.4064 -52866.4430 309.4210 -12638.9072 -170.4206 454750.4849 -20.9702 -19.2060 SMD 1411700 -21.4611 -8.19596 -7.58473 0 0 -80.1975 PRESSURE: 1411700 -11757.2 -231.539 -292.908 -231.539 -12368.9 -42.3158 -289.888 -81.0361 -13632.8 GPRESSURE: 1411700 816.199 -247.228 33.7647 -90.2832 421.528 136.35 20.3128 -85.1184 -1331.56 PRESSAVG: 1411700 729.397 -65.857 38.0744 -65.857 540.32 -77.9868 46.5448 -113.976 -1169.68 GPRESSAVG: 1411700 731.632 -65.6296 47.4928 -61.9815 539.26 -65.9335 35.0274 -114.958 -1173.27 ENERGY: 1411700 6452.8562 12194.7487 5094.1777 235.9361 -113595.4845 1053.9244 2.9144 0.0000 35431.4212 -53129.5059 310.4281 -88560.9271 -52940.7999 309.2522 -12586.2631 -31.2793 454094.5067 33.3448 32.5394 SMD 1411800 -21.8204 -8.1207 -7.41061 0 0 -92.3646 PRESSURE: 1411800 -11230.1 190.286 -475.183 190.286 -11230 -548.002 -467.298 -573.984 -13181.3 GPRESSURE: 1411800 1184.37 94.4542 -47.1153 179.545 1411.84 -310.362 -80.9775 -456.658 -829.667 PRESSAVG: 1411800 666.829 15.7139 -10.9196 15.7139 484.345 -125.279 -5.52899 -157.053 -1186.29 GPRESSAVG: 1411800 661.148 22.3919 -20.3135 -1.03628 475.908 -131.041 4.10636 -158.469 -1185.59 ENERGY: 1411800 6426.8136 12370.8187 5006.6772 246.9794 -113812.6509 1341.9419 1.6637 0.0000 35345.6061 -53072.1502 309.6762 -88417.7562 -52886.6786 310.2028 -11880.4590 588.8501 454084.8408 -11.7041 -16.1793 SMD 1411900 -21.4161 -7.84236 -7.99033 0 0 -52.1561 PRESSURE: 1411900 -11789.2 -73.0692 99.9189 -73.0692 -12186.5 -87.2672 107.791 -105.229 -13999.4 GPRESSURE: 1411900 554.442 91.9051 197.894 54.7374 147.178 -254.697 69.1347 -100.663 -1697.1 PRESSAVG: 1411900 648.984 -64.2156 104.151 -64.2156 509.473 -23.9247 108.644 -45.5765 -1037.94 GPRESSAVG: 1411900 646.965 -68.058 103.13 -53.1473 498.867 -31.5447 100.596 -42.0023 -1036.86 ENERGY: 1411900 6485.6904 12280.4031 5056.3722 227.5441 -113353.4313 963.2977 1.2237 0.0000 35238.8437 -53100.0565 308.7408 -88338.9002 -52905.1597 309.2843 -12658.3638 -331.8253 455039.2704 40.1737 36.3232 SMD 1412000 -21.727 -8.28812 -8.45915 0 0 -19.6522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1412000 -11472.5 -384.693 411.091 -384.693 -11640.3 46.3105 415.059 23.9892 -13303.1 GPRESSURE: 1412000 873.273 -117.406 253.119 -269.364 608.757 -65.672 63.8247 4.51931 -1200.56 PRESSAVG: 1412000 634.076 -8.10058 64.6513 -8.10058 502.624 -32.3042 71.1843 -52.297 -1071.48 GPRESSAVG: 1412000 638.24 -6.23147 61.6252 0.523877 505.652 -26.9926 75.9187 -65.6806 -1072.09 TIMING: 1412000 CPU: 32847.1, 0.023259/step Wall: 32847.1, 0.023259/step, 29.6423 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1412000 6410.1000 12201.1690 5076.5848 254.8786 -113726.6941 1235.2584 1.5416 0.0000 35439.9686 -53107.1931 310.5030 -88547.1617 -52917.7693 310.1296 -12138.6396 93.8226 454084.6025 21.7391 23.9351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1412000 WRITING COORDINATES TO DCD FILE AT STEP 1412000 WRITING COORDINATES TO RESTART FILE AT STEP 1412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1412000 FINISHED WRITING RESTART VELOCITIES SMD 1412100 -21.0538 -7.86934 -8.27835 0 0 -32.2835 PRESSURE: 1412100 -11632.9 -187.29 262.523 -187.29 -11512.3 -43.8156 263.492 -57.9315 -12866.1 GPRESSURE: 1412100 430.341 -330.135 180.097 -17.1284 286.401 -92.9356 215.536 -47.4616 -1011.27 PRESSAVG: 1412100 608.067 -157.563 114.576 -157.563 592.846 -0.243765 113.905 -17.9458 -1131.47 GPRESSAVG: 1412100 604.689 -158.952 120.346 -163.561 595.595 -0.465209 115.565 -6.5311 -1138.7 ENERGY: 1412100 6379.3712 12367.9806 5120.7817 248.4202 -113622.1733 1066.6639 1.5107 0.0000 35337.6458 -53099.7991 309.6065 -88437.4449 -52913.0575 310.1789 -12003.7570 -98.1779 455291.0067 23.1486 20.5289 SMD 1412200 -21.2667 -7.93934 -8.01902 0 0 -50.3708 PRESSURE: 1412200 -11776.2 -325.385 210.452 -325.385 -11064 65.8153 208.162 49.7852 -13222.9 GPRESSURE: 1412200 486.312 -226.576 -17.8538 -173.649 753.593 127.57 -121.05 10.6656 -1231.3 PRESSAVG: 1412200 638.134 -72.9083 45.9727 -72.9083 505.904 23.0625 43.6533 6.57956 -1166.83 GPRESSAVG: 1412200 634.134 -68.6079 46.8181 -79.6355 507.545 34.4872 51.5489 3.79732 -1152.57 ENERGY: 1412200 6397.9053 12295.3003 5053.3917 238.2653 -113531.5293 1148.2328 1.1202 0.0000 35301.4096 -53095.9042 309.2890 -88397.3138 -52904.7545 310.1429 -12021.0017 2.8677 455057.8784 -7.5960 -3.6287 LDB: ============= START OF LOAD BALANCING ============== 32896.1 LDB: ============== END OF LOAD BALANCING =============== 32896.1 SMD 1412300 -21.2682 -8.23341 -7.67035 0 0 -74.6653 PRESSURE: 1412300 -12687.7 2.833 192.782 2.833 -11541.2 1.74851 182.978 -5.58231 -13456.1 GPRESSURE: 1412300 -171.976 37.2607 21.2953 -62.1516 271.484 20.9028 -24.255 63.611 -1245.52 PRESSAVG: 1412300 614.291 34.8839 73.8506 34.8839 508.935 14.4856 68.3192 0.345497 -1115.2 GPRESSAVG: 1412300 624.004 32.4529 75.451 29.4254 514.881 10.623 61.6332 5.29559 -1117.78 ENERGY: 1412300 6439.4345 12186.4543 5076.0547 265.4185 -113488.3582 1007.5273 1.5581 0.0000 35492.0725 -53019.8383 310.9595 -88511.9107 -52826.5128 310.2414 -12561.6941 -382.0053 455437.9097 2.6747 7.0351 LDB: ============= START OF LOAD BALANCING ============== 32898.5 LDB: TIME 32898.5 LOAD: AVG 1.5424 MAX 1.58343 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26019 LDB: TIME 32898.5 LOAD: AVG 1.5424 MAX 1.58343 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26019 LDB: ============== END OF LOAD BALANCING =============== 32898.5 SMD 1412400 -20.9983 -8.41409 -7.47077 0 0 -88.6014 PRESSURE: 1412400 -12757.4 276.248 54.2664 276.248 -11918.2 136.837 40.1347 126.236 -14000.2 GPRESSURE: 1412400 -307.405 256.641 156.372 137.869 220.099 64.0769 -47.1796 365.715 -1513.38 PRESSAVG: 1412400 572.538 82.0842 111.032 82.0842 660.741 73.968 97.4332 66.4244 -1084.38 GPRESSAVG: 1412400 568.24 80.4947 101.793 90.6538 658.298 71.8834 94.6094 64.5854 -1077.74 ENERGY: 1412400 6477.9997 12353.9962 5028.2952 241.5754 -113401.5814 1040.7303 2.7826 0.0000 35149.0537 -53107.1483 307.9541 -88256.2020 -52921.3078 310.1477 -12891.9245 -533.5606 455152.8642 49.6337 49.6007 SMD 1412500 -21.0232 -7.93243 -7.65016 0 0 -76.2071 PRESSURE: 1412500 -11936 -236.549 257.719 -236.549 -11817.4 297.349 251.167 287.216 -13907.2 GPRESSURE: 1412500 663.901 81.785 26.8508 -49.7698 931.331 77.6563 92.1077 195.34 -1242.58 PRESSAVG: 1412500 613.059 -25.5167 177.432 -25.5167 630.853 74.5022 166.357 63.1069 -1180.8 GPRESSAVG: 1412500 604.181 -29.8028 182.857 -9.42985 634.704 70.9651 171.611 56.0914 -1180.61 ENERGY: 1412500 6523.4961 12298.3095 5019.9512 257.6169 -113696.7681 1212.2195 1.8813 0.0000 35354.0799 -53029.2139 309.7505 -88383.2938 -52845.4338 309.8938 -12553.5391 117.5501 453948.8234 21.0372 19.4257 SMD 1412600 -21.0744 -7.93868 -7.62971 0 0 -77.6979 PRESSURE: 1412600 -11813.7 -157.768 333.294 -157.768 -11707.5 377.782 321.022 364.503 -13448.2 GPRESSURE: 1412600 439.495 -153.042 94.1911 -47.9057 857.025 369.999 127.345 386.86 -914.49 PRESSAVG: 1412600 586.055 26.6487 131.79 26.6487 475.34 28.1202 123.943 17.446 -1034.45 GPRESSAVG: 1412600 586.615 32.5705 143.237 7.15648 467.598 29.3686 121.431 21.4409 -1048.91 ENERGY: 1412600 6469.5120 12271.6532 5035.1602 243.2744 -113614.5400 1305.8113 0.9212 0.0000 35199.8832 -53088.3243 308.3995 -88288.2076 -52910.6452 310.2892 -12323.1660 127.3434 454494.3780 8.9826 1.7684 SMD 1412700 -21.1053 -7.65341 -8.20284 0 0 -37.9469 PRESSURE: 1412700 -11619.2 210.095 -7.46417 210.095 -11663.2 54.101 -18.4404 50.6703 -14036.7 GPRESSURE: 1412700 415.029 101.442 73.5261 86.1295 281.318 278.857 55.5796 186.372 -1629.21 PRESSAVG: 1412700 670.88 -42.9911 117.204 -42.9911 438.727 -0.761353 105.654 -12.26 -1086.35 GPRESSAVG: 1412700 663.235 -50.9882 105.146 -34.1432 434.899 2.20749 112.358 -3.77464 -1083.87 ENERGY: 1412700 6410.8120 12134.3082 5107.8731 261.0512 -113524.3514 1091.3447 0.9830 0.0000 35431.4412 -53086.5380 310.4283 -88517.9793 -52899.1378 309.2066 -12439.6850 -310.9555 456000.4508 7.7520 4.7536 SMD 1412800 -21.467 -7.63525 -8.15482 0 0 -41.3525 PRESSURE: 1412800 -11061.7 103.78 254.371 103.78 -11792.2 -105.541 243.77 -115.401 -13328.6 GPRESSURE: 1412800 600.674 274.821 200 40.4454 338.178 72.7679 312.607 148.769 -935.147 PRESSAVG: 1412800 729.306 -16.6959 86.9211 -16.6959 442.986 18.3588 74.5377 11.9217 -1214.43 GPRESSAVG: 1412800 741.068 -12.9897 88.1346 -21.9424 434.617 21.3452 66.948 11.7019 -1214.23 ENERGY: 1412800 6301.2264 12226.1734 5076.2056 269.7867 -113827.9237 1441.9080 1.1875 0.0000 35386.1779 -53125.2582 310.0317 -88511.4361 -52937.0601 310.0752 -12060.8034 1.2351 455268.0272 -14.0454 -12.8495 SMD 1412900 -21.6361 -7.85471 -7.85459 0 0 -62.2817 PRESSURE: 1412900 -11273.9 231.663 81.7245 231.663 -11511.9 246.165 70.8358 236.78 -13401.6 GPRESSURE: 1412900 659.212 176.417 108.253 1.13827 190.65 408.374 -59.1763 509.159 -1453.84 PRESSAVG: 1412900 773.86 1.17878 165.862 1.17878 388.718 25.7158 154.756 16.689 -1145.27 GPRESSAVG: 1412900 773.702 -0.104201 164.998 9.7592 400.932 16.1035 157.757 6.10683 -1147.31 ENERGY: 1412900 6474.1546 12162.4681 5050.9230 248.1040 -113411.8384 1258.3687 1.6693 0.0000 35091.8249 -53124.3259 307.4527 -88216.1508 -52941.4734 309.1670 -12062.4646 -201.3248 456781.3909 5.7695 9.1084 SMD 1413000 -21.0569 -8.1854 -7.70056 0 0 -73.0527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1413000 -11403.9 83.2462 10.719 83.2462 -11405.4 -229.082 5.30803 -226.187 -13861.6 GPRESSURE: 1413000 820.339 -3.91647 23.2244 23.9573 163.165 -1.71575 -38.644 154.842 -1547.66 PRESSAVG: 1413000 750.146 1.61161 275.569 1.61161 483.55 37.271 266.675 33.5199 -1243.81 GPRESSAVG: 1413000 748.963 2.27606 268.863 3.29941 483.806 33.8308 254.405 36.8911 -1227.41 TIMING: 1413000 CPU: 32870.3, 0.0231704/step Wall: 32870.3, 0.0231704/step, 29.523 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1413000 6423.2867 12144.6759 5013.7286 247.1933 -113484.5946 1194.9608 0.7705 0.0000 35262.3988 -53197.5801 308.9472 -88459.9788 -53009.4465 308.8218 -12223.6353 -188.0514 457055.9467 -3.3723 1.7874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1413000 WRITING COORDINATES TO DCD FILE AT STEP 1413000 WRITING COORDINATES TO RESTART FILE AT STEP 1413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1413000 FINISHED WRITING RESTART VELOCITIES SMD 1413100 -20.9678 -8.40793 -7.79721 0 0 -66.4071 PRESSURE: 1413100 -12179.6 -406.333 -272.982 -406.333 -12200.9 -303.589 -282.412 -308.746 -13358 GPRESSURE: 1413100 335.24 -292.727 -161.33 -337.138 418.421 -172.384 28.8015 -136.2 -1272.13 PRESSAVG: 1413100 627.918 1.71553 115.541 1.71553 573.67 -122.973 104.757 -124.158 -1235.61 GPRESSAVG: 1413100 645.415 8.73697 126.516 -3.61993 576.883 -116.806 125.382 -121.784 -1242.86 ENERGY: 1413100 6448.4458 12295.7259 4988.4166 247.8742 -113692.0811 1319.9888 1.1675 0.0000 35152.0983 -53238.3640 307.9808 -88390.4623 -53049.5472 308.3687 -12579.5073 -172.8218 456425.3078 -11.3413 -6.8535 SMD 1413200 -20.9528 -8.06314 -7.45971 0 0 -89.9257 PRESSURE: 1413200 -11816.7 -301.258 141.009 -301.258 -12310.1 -267.83 136.937 -270.738 -13096.5 GPRESSURE: 1413200 546.017 -321.859 74.387 -96.1021 452.57 -116.042 105.015 -132.743 -769.745 PRESSAVG: 1413200 675.289 -48.0345 99.2698 -48.0345 543.739 -27.6781 92.7042 -33.71 -1201.5 GPRESSAVG: 1413200 661.429 -52.0877 99.938 -49.013 543.377 -28.7973 81.3933 -44.2795 -1204.89 ENERGY: 1413200 6413.2609 12218.3622 5029.7159 251.7600 -113539.1291 1283.9716 1.5935 0.0000 35003.8860 -53336.5791 306.6823 -88340.4651 -53147.8592 308.9169 -12407.7576 76.2806 455868.8331 5.8423 -0.0279 SMD 1413300 -20.7457 -7.90763 -7.32114 0 0 -99.623 PRESSURE: 1413300 -11624.7 -455.877 318.266 -455.877 -12189.7 -360.978 312.582 -361.521 -13514.4 GPRESSURE: 1413300 726.23 -223.937 209.132 -246.124 411.176 -219.021 407.795 -153.309 -1040.54 PRESSAVG: 1413300 621.186 -89.7588 129.267 -89.7588 427.918 -143.411 123.839 -145.709 -1107.69 GPRESSAVG: 1413300 608.562 -85.0466 130.487 -88.6197 425.885 -138.293 123.023 -137.432 -1106.61 ENERGY: 1413300 6433.2188 12281.2573 5040.6317 255.8153 -113907.7499 1341.7164 0.9004 0.0000 35258.6543 -53295.5557 308.9144 -88554.2099 -53111.7501 309.0352 -12442.9348 32.2899 455084.9864 -19.5273 -24.0531 SMD 1413400 -21.1247 -8.32287 -7.72254 0 0 -71.804 PRESSURE: 1413400 -11545.9 -490.381 16.4811 -490.381 -11713.8 -72.7203 15.3567 -69.2873 -13250.1 GPRESSURE: 1413400 711.202 -373.429 159.222 -107.487 601.913 42.2188 143.033 -57.2109 -992.723 PRESSAVG: 1413400 835.591 -80.6408 166.954 -80.6408 361.859 -93.4397 160.583 -91.6792 -1114.13 GPRESSAVG: 1413400 844.895 -84.4331 160.062 -79.5865 355.595 -99.3831 160.257 -99.8802 -1120.03 ENERGY: 1413400 6370.0041 12232.0487 5014.1059 258.5559 -113782.8592 1307.2373 0.6337 0.0000 35178.6835 -53421.5900 308.2137 -88600.2735 -53236.9000 308.4991 -12169.9026 106.7973 456211.4506 27.7737 26.8192 SMD 1413500 -20.9109 -8.38899 -7.66395 0 0 -75.9441 PRESSURE: 1413500 -11287.5 -394.917 174.095 -394.917 -12065.2 -301.317 181.237 -307.91 -13472.2 GPRESSURE: 1413500 548.425 -271.082 190.088 -309.205 25.1836 -34.6844 192.973 -64.9271 -1402.15 PRESSAVG: 1413500 861.075 -71.7453 69.6816 -71.7453 246.259 38.3772 74.0547 31.2337 -1121.96 GPRESSAVG: 1413500 862.144 -66.1696 82.5809 -69.852 246.336 48.1303 77.5976 42.7462 -1117.81 ENERGY: 1413500 6375.0100 12241.7872 4990.0622 254.8279 -113586.1318 1213.1506 1.2420 0.0000 35149.2065 -53360.8454 307.9555 -88510.0519 -53171.7290 308.0663 -12274.9719 -276.1803 457646.0036 -4.8741 -3.1095 SMD 1413600 -21.0464 -8.56722 -7.57504 0 0 -82.1905 PRESSURE: 1413600 -10970.9 -153.534 237.303 -153.534 -11005.7 -330.375 234.103 -330.881 -13198.8 GPRESSURE: 1413600 1022.81 -54.4702 261.928 -30.9647 927.473 -111.66 300.518 -220.976 -977.973 PRESSAVG: 1413600 778.236 -95.8791 128.53 -95.8791 348.635 -56.571 129.523 -59.8854 -1160.45 GPRESSAVG: 1413600 777.805 -100.238 115.135 -101.979 354.564 -66.209 125.86 -64.5964 -1158.84 ENERGY: 1413600 6368.9509 12276.9648 5004.2992 251.7820 -113565.0801 1293.6146 0.2754 0.0000 35067.2319 -53301.9612 307.2373 -88369.1931 -53117.1344 308.0464 -11725.1255 324.1020 457175.5066 -11.1913 -8.8221 SMD 1413700 -21.0716 -8.267 -7.45917 0 0 -90.3108 PRESSURE: 1413700 -11972.7 444.934 -62.0343 444.934 -12247.7 -227.736 -62.7026 -221.352 -13298 GPRESSURE: 1413700 272.843 327.524 -103.183 29.8766 348.341 15.8544 -66.2985 -148.616 -1068.57 PRESSAVG: 1413700 696.973 -58.7435 42.7992 -58.7435 491.574 -28.423 39.2437 -25.919 -1236.22 GPRESSAVG: 1413700 704.892 -63.8956 45.7136 -62.485 488.672 -18.9617 35.5154 -25.9249 -1234.65 ENERGY: 1413700 6341.3958 12252.3574 4995.3972 247.4426 -113760.4004 1301.1302 0.2653 0.0000 35280.1250 -53342.2869 309.1025 -88622.4119 -53153.5737 308.1975 -12506.1072 -149.1302 456299.4655 -15.8921 -13.6941 SMD 1413800 -20.9824 -8.29912 -7.26706 0 0 -103.728 PRESSURE: 1413800 -11408.6 16.3753 379.973 16.3753 -11773.4 -322.364 381.17 -324.075 -13823.4 GPRESSURE: 1413800 810.258 -5.83986 277.035 -156.453 431.978 31.105 261.347 -179.254 -1509.14 PRESSAVG: 1413800 691.279 -5.59701 41.9076 -5.59701 428.779 -79.9345 43.5987 -78.2787 -1192.28 GPRESSAVG: 1413800 684.686 3.861 53.6086 -2.34394 431.908 -78.0561 53.8489 -74.0579 -1198.05 ENERGY: 1413800 6528.5094 12241.6780 5056.3391 232.4054 -113755.9379 1373.3230 0.4731 0.0000 34991.2625 -53331.9473 306.5717 -88323.2098 -53150.5866 308.1273 -12335.1122 -88.9673 456845.6811 -24.0738 -27.1530 SMD 1413900 -20.8047 -8.55151 -7.42714 0 0 -92.6755 PRESSURE: 1413900 -11213.8 161.752 430.538 161.752 -11716.5 121.36 426.752 122.522 -13403.5 GPRESSURE: 1413900 1000.15 113.971 416.912 -92.2695 739.622 77.8818 183.919 74.4294 -1100.75 PRESSAVG: 1413900 853.423 -32.0546 172.051 -32.0546 387.211 -58.7911 171.846 -56.9833 -1255.87 GPRESSAVG: 1413900 847.245 -33.8366 172.873 -35.1991 385.715 -86.7761 162.812 -53.2123 -1252.8 ENERGY: 1413900 6410.9604 12183.2352 5076.7390 253.9256 -113849.5346 1370.7091 1.0841 0.0000 35206.5714 -53346.3098 308.4581 -88552.8812 -53168.4210 307.8527 -12111.2689 213.0080 456346.8774 -5.0774 -6.6123 SMD 1414000 -20.9 -8.67553 -7.59081 0 0 -81.373 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1414000 -11664.8 -288.687 -495.331 -288.687 -12078.9 232.345 -499.497 239.434 -13328.3 GPRESSURE: 1414000 532.658 -316.273 -304.831 -341.995 322.286 75.4133 -117.82 245.577 -1138.08 PRESSAVG: 1414000 687.548 -178.522 3.8704 -178.522 301.174 -52.619 0.769867 -45.7058 -1002.92 GPRESSAVG: 1414000 691.999 -176.274 -7.57999 -176.897 297.334 -41.5711 12.5561 -62.58 -1002.89 TIMING: 1414000 CPU: 32893.5, 0.023274/step Wall: 32893.5, 0.023274/step, 29.6485 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1414000 6391.8905 12167.4431 5046.2421 247.3151 -113513.2224 1244.6940 0.8276 0.0000 35081.8863 -53332.9238 307.3657 -88414.8100 -53148.5523 308.5952 -12357.3406 -94.3776 456614.4353 -4.7334 -4.5175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1414000 WRITING COORDINATES TO DCD FILE AT STEP 1414000 WRITING COORDINATES TO RESTART FILE AT STEP 1414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1414000 FINISHED WRITING RESTART VELOCITIES SMD 1414100 -21.0927 -8.89542 -8.11272 0 0 -45.1811 PRESSURE: 1414100 -11727.2 208.308 -198.331 208.308 -11977.2 -65.617 -206.039 -61.8409 -13178.9 GPRESSURE: 1414100 283.077 19.2988 -151.004 -92.4197 71.9246 102.877 -58.6391 160.368 -1419.96 PRESSAVG: 1414100 782.039 -30.4255 47.2422 -30.4255 273.219 80.6896 38.5625 83.3342 -962.29 GPRESSAVG: 1414100 783.093 -41.2302 45.3242 -20.0019 271.27 91.1617 31.4328 97.0392 -966.224 ENERGY: 1414100 6393.9364 12178.6793 5027.5690 254.8402 -113482.3098 1022.3774 1.0432 0.0000 35226.8357 -53377.0287 308.6356 -88603.8644 -53193.0694 308.0904 -12294.4137 -354.9859 456564.7042 30.9897 29.3796 SMD 1414200 -20.9035 -8.65829 -8.03616 0 0 -50.5697 PRESSURE: 1414200 -11362.6 -225.982 79.1807 -225.982 -11731.4 -238.272 78.0706 -228.094 -13212.2 GPRESSURE: 1414200 638.863 -176.129 106.78 -313.896 276.081 -103.991 -53.0082 -97.3075 -1171.82 PRESSAVG: 1414200 643.743 9.27429 98.1431 9.27429 359.301 40.2288 93.1285 49.348 -1061.07 GPRESSAVG: 1414200 647.403 9.68235 100.243 13.3019 366.183 33.4756 93.2346 38.5863 -1063.9 ENERGY: 1414200 6355.6846 12243.4024 5018.0449 264.7630 -113522.4874 1262.2950 1.6703 0.0000 35050.0727 -53326.5547 307.0869 -88376.6273 -53141.5960 308.0163 -12102.0709 -85.6239 456117.3655 -19.3429 -16.7707 SMD 1414300 -21.1091 -8.40457 -7.61836 0 0 -79.6671 PRESSURE: 1414300 -11939.5 -161.985 225.75 -161.985 -11574.3 220.12 228.984 223.702 -12797.5 GPRESSURE: 1414300 483.673 -116.946 269.017 40.0378 607.491 304.939 134.177 153.425 -940.459 PRESSAVG: 1414300 732.438 -115.461 155.347 -115.461 358.708 0.936035 154.512 6.22875 -1037.56 GPRESSAVG: 1414300 729.442 -103.695 161.856 -120.552 354.784 -9.60125 144.586 10.4278 -1028.2 ENERGY: 1414300 6388.8565 12209.1046 5062.8694 247.9119 -113656.8864 1297.4655 1.4716 0.0000 35195.1212 -53254.0855 308.3578 -88449.2067 -53070.9629 308.2770 -12103.7242 50.2351 456100.6182 17.8634 18.6748 SMD 1414400 -21.0092 -8.52878 -7.58248 0 0 -82.2295 PRESSURE: 1414400 -12070.3 -265.219 195.883 -265.219 -12100.9 114.42 205.232 115.379 -13511.1 GPRESSURE: 1414400 483.839 -191.337 262 -7.75789 253.288 209.803 82.6027 164.249 -1390.62 PRESSAVG: 1414400 669.814 -101.029 115.7 -101.029 461.677 -47.1733 121.267 -47.3084 -1109.75 GPRESSAVG: 1414400 672.405 -112.109 109.158 -105.825 467.043 -32.0331 127.974 -50.302 -1112.74 ENERGY: 1414400 6426.0801 12115.8328 5005.8863 258.7084 -113799.8952 1245.5116 0.9401 0.0000 35437.9049 -53309.0311 310.4849 -88746.9359 -53123.6453 308.9020 -12560.7723 -217.8300 456400.4058 7.2467 8.9033 SMD 1414500 -20.6057 -8.33926 -7.69042 0 0 -74.8 PRESSURE: 1414500 -11887.3 -456.822 354.17 -456.822 -12102.3 -25.4691 358.785 -14.3696 -12868.6 GPRESSURE: 1414500 494.433 -127.351 324.825 36.1655 289.818 -77.2625 323.169 182.603 -919.005 PRESSAVG: 1414500 744.416 -84.885 146.34 -84.885 358.761 50.2967 154.301 56.7308 -1079.53 GPRESSAVG: 1414500 749.249 -81.3392 149.166 -94.2529 361.212 55.3759 161.31 56.8674 -1084.7 ENERGY: 1414500 6356.6525 12241.9765 5045.7369 252.7891 -113881.8130 1429.0576 1.4582 0.0000 35195.9434 -53358.1988 308.3650 -88554.1421 -53174.4765 309.2857 -12286.0526 -44.9180 455658.8376 7.8811 8.5874 SMD 1414600 -20.6543 -8.78579 -7.58756 0 0 -82.0155 PRESSURE: 1414600 -11158 -331.099 -6.56667 -331.099 -11878.8 -98.9236 2.48429 -92.9287 -12628.3 GPRESSURE: 1414600 962.698 -245.467 -52.3225 -5.02652 389.509 -83.1186 -102.431 -108.216 -590.395 PRESSAVG: 1414600 694.59 -79.7916 128.333 -79.7916 370.584 32.3412 133.176 42.4416 -1136.57 GPRESSAVG: 1414600 676.559 -80.4134 129.997 -71.356 358.331 24.8272 130.674 51.1558 -1128.84 ENERGY: 1414600 6435.0146 12141.8724 5040.3797 259.1087 -113335.1969 1044.3347 2.1007 0.0000 35104.1014 -53308.2847 307.5603 -88412.3861 -53127.0141 308.5682 -11888.3895 253.9373 455584.9107 -23.7980 -31.3165 SMD 1414700 -21.0446 -8.91609 -7.47579 0 0 -89.851 PRESSURE: 1414700 -11650.1 -21.5601 -151.949 -21.5601 -12079.1 -242.182 -141.042 -242.028 -13419.7 GPRESSURE: 1414700 422.533 65.1398 105.472 109.213 59.5544 -58.0504 92.9352 -44.1625 -1173.67 PRESSAVG: 1414700 746.928 -28.0153 85.946 -28.0153 357.613 76.1207 95.6943 76.9571 -1122.28 GPRESSAVG: 1414700 755.253 -20.3803 86.4805 -28.5181 355.16 73.3173 86.727 86.8616 -1123.23 ENERGY: 1414700 6418.6598 12208.7668 4999.0133 269.2343 -113631.1772 1225.7370 1.4451 0.0000 35254.1992 -53254.1218 308.8754 -88508.3209 -53074.0776 308.3783 -12382.9541 -230.5267 455535.0348 -5.9135 -4.2719 SMD 1414800 -20.9667 -8.51032 -7.47977 0 0 -89.6438 PRESSURE: 1414800 -11183.3 -13.1321 -319.96 -13.1321 -12084 124.779 -301.381 123.828 -13389.2 GPRESSURE: 1414800 710.729 97.7233 -209.201 215.464 355.941 307.742 -214.688 59.3937 -1193.53 PRESSAVG: 1414800 773.416 11.644 38.5442 11.644 422.11 64.9178 52.9675 63.8163 -1166.21 GPRESSAVG: 1414800 772.383 5.07867 35.4412 16.3198 424.169 65.2363 74.0099 59.0553 -1164.23 ENERGY: 1414800 6444.3909 12264.4584 5018.8646 236.7804 -113659.0990 1318.2869 0.5496 0.0000 35019.1659 -53356.6025 306.8162 -88375.7684 -53174.5441 308.6047 -12218.8699 -42.2859 455488.2303 9.7705 10.7724 SMD 1414900 -20.6244 -8.49643 -7.40857 0 0 -94.66 PRESSURE: 1414900 -11589.5 -214.842 154.172 -214.842 -12039.3 -162.193 170.902 -153.048 -13200.8 GPRESSURE: 1414900 497.42 -66.3506 174.092 -164.351 128.907 37.987 301.266 -84.0395 -1184.27 PRESSAVG: 1414900 732.11 -63.9526 -1.36368 -63.9526 419.996 -25.2313 16.3404 -21.4449 -1119.64 GPRESSAVG: 1414900 730.259 -67.2532 -1.49848 -67.5099 432.031 -29.8268 7.37829 -24.0482 -1119.92 ENERGY: 1414900 6334.6229 12170.0522 5063.3332 251.1374 -113408.2662 1170.0362 0.7546 0.0000 35146.7881 -53271.5416 307.9343 -88418.3297 -53082.2822 307.8753 -12276.5340 -185.9812 455977.1126 10.8214 14.1227 SMD 1415000 -20.9359 -8.53217 -7.72708 0 0 -72.5997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1415000 -11444.3 -174.411 -52.5027 -174.411 -12059.2 -117.007 -46.522 -102.427 -13026.3 GPRESSURE: 1415000 729.614 -61.3597 -85.9347 -10.1677 347.745 -70.7872 31.0035 26.1041 -960.192 PRESSAVG: 1415000 712.034 -0.576176 14.8624 -0.576176 414.037 5.37906 26.3253 16.0049 -1181.74 GPRESSAVG: 1415000 720.769 4.82 17.8539 2.95826 409.556 11.6941 21.8158 14.0765 -1182.44 TIMING: 1415000 CPU: 32916.9, 0.0233207/step Wall: 32916.9, 0.0233207/step, 29.7015 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1415000 6410.7331 12178.8366 4940.9785 241.7040 -113470.8950 1196.5231 0.9572 0.0000 35342.1011 -53159.0614 309.6455 -88501.1625 -52979.9178 308.7208 -12176.6031 39.0555 456097.7482 -18.5560 -17.3715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1415000 WRITING COORDINATES TO DCD FILE AT STEP 1415000 WRITING COORDINATES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART VELOCITIES SMD 1415100 -20.9036 -8.45735 -8.00445 0 0 -53.3978 PRESSURE: 1415100 -11614.7 -29.5978 268.497 -29.5978 -11723.1 130.741 277.361 144.337 -13446.4 GPRESSURE: 1415100 942.741 110.402 174.928 55.5907 347.975 54.1071 116.552 103.193 -1397.11 PRESSAVG: 1415100 615.854 -14.0328 -6.54522 -14.0328 461.059 33.3648 -1.13801 46.5737 -1102.97 GPRESSAVG: 1415100 607.603 -12.0754 -9.02569 -29.6432 462.559 32.1024 -2.47194 44.3736 -1104.35 ENERGY: 1415100 6387.1887 12339.7041 5004.5033 256.6511 -113570.7475 1297.1515 1.2116 0.0000 35217.5496 -53066.7876 308.5543 -88284.3372 -52876.4994 309.8861 -12261.3882 -35.4632 455696.8050 -8.6868 -11.3948 SMD 1415200 -20.9878 -7.8492 -7.46791 0 0 -90.7458 PRESSURE: 1415200 -11575.8 237.662 139.185 237.662 -11568.7 237.382 134.524 252.754 -12703.4 GPRESSURE: 1415200 715.125 203.891 35.3933 237.655 436.35 240.37 -203.722 133.172 -950.907 PRESSAVG: 1415200 657.073 13.6839 -4.69305 13.6839 511.351 -49.3419 1.72432 -37.4674 -1188.68 GPRESSAVG: 1415200 659.59 9.87531 -7.33829 25.434 505.725 -44.6429 -2.96887 -31.6966 -1184.79 ENERGY: 1415200 6376.4338 12212.3755 4997.6480 277.5661 -113303.8733 1259.8896 1.2923 0.0000 35082.7365 -53095.9315 307.3731 -88178.6680 -52908.7891 309.2402 -11949.2915 66.8559 456267.8673 -6.7525 -6.4908 SMD 1415300 -21.3185 -8.14389 -7.39889 0 0 -95.611 PRESSURE: 1415300 -12013.8 588.278 66.5175 588.278 -11631.6 96.1245 47.3993 104.515 -13471.7 GPRESSURE: 1415300 340.361 373.695 -86.1339 332.078 662.076 -106.088 29.5791 131.943 -1262.81 PRESSAVG: 1415300 561.272 24.6262 -31.802 24.6262 419.168 77.8332 -45.4882 90.5911 -1057.24 GPRESSAVG: 1415300 562.517 25.8738 -25.7254 30.6441 422.44 73.4271 -37.7772 80.3081 -1059.08 ENERGY: 1415300 6334.1481 12236.8435 5027.1598 254.8926 -113246.4458 1028.6082 1.6162 0.0000 35262.2142 -53100.9632 308.9456 -88363.1773 -52908.7774 308.9602 -12372.4043 -86.7907 455474.1466 -25.6002 -24.7090 SMD 1415400 -21.1746 -8.41684 -7.53258 0 0 -86.3918 PRESSURE: 1415400 -11634.2 204.899 74.1546 204.899 -12106.1 -73.6984 51.4402 -77.0548 -13352.9 GPRESSURE: 1415400 675.622 96.2795 63.7785 215.928 324.304 -91.4997 89.3628 -11.122 -1255.44 PRESSAVG: 1415400 647.186 18.6886 46.5938 18.6886 533.297 46.7424 26.8915 48.2247 -1140.34 GPRESSAVG: 1415400 635.683 23.8363 39.9795 15.2302 534.855 42.3546 29.1837 51.0214 -1131.52 ENERGY: 1415400 6335.4022 12134.9828 5032.6298 253.0135 -113092.3790 1039.3406 1.5336 0.0000 35138.7479 -53156.7286 307.8639 -88295.4765 -52967.2906 308.7238 -12364.3769 -85.1707 456216.0236 13.3816 13.0063 SMD 1415500 -21.1215 -8.87795 -7.72229 0 0 -73.28 PRESSURE: 1415500 -11382.2 -303.408 -125.377 -303.408 -11368.7 89.0293 -141.621 88.9255 -13033.2 GPRESSURE: 1415500 661.914 -38.3814 -17.7954 -186.087 854.58 24.132 -26.7866 244.17 -968.983 PRESSAVG: 1415500 579.053 76.0169 24.3761 76.0169 550.274 -32.094 4.14049 -34.2953 -1051.48 GPRESSAVG: 1415500 588.443 73.2095 34.9603 78.3724 543.092 -30.127 1.42777 -34.0337 -1068.27 ENERGY: 1415500 6292.8356 12254.4734 4974.0321 254.5582 -113407.6875 1072.5443 1.9515 0.0000 35318.5001 -53238.7924 309.4387 -88557.2925 -53057.8101 308.6301 -11928.0060 182.5037 455936.6202 25.9475 21.0883 SMD 1415600 -20.9732 -8.24162 -8.03304 0 0 -51.7593 PRESSURE: 1415600 -11698.1 53.8607 -93.9921 53.8607 -11974.1 -183.607 -100.271 -193.584 -13726.8 GPRESSURE: 1415600 320.951 92.5764 -3.68385 78.9802 126.814 -183.374 -113.114 -5.37731 -1663.68 PRESSAVG: 1415600 576.504 19.7934 49.1745 19.7934 509.044 97.9435 35.8161 97.1984 -1145.81 GPRESSAVG: 1415600 580.532 16.0236 48.0917 4.4888 508.043 93.1116 35.2864 100.572 -1143.87 ENERGY: 1415600 6385.3750 12342.2736 4989.0061 255.0748 -113399.4242 988.4104 4.5098 0.0000 35144.9324 -53289.8421 307.9180 -88434.7745 -53102.9595 308.9760 -12466.3373 -405.3059 456254.6883 -20.0880 -18.4328 SMD 1415700 -21.0156 -7.99925 -7.73665 0 0 -72.4215 PRESSURE: 1415700 -11765.3 132.224 207.99 132.224 -12349.6 -53.0601 199.73 -60.8907 -13245 GPRESSURE: 1415700 602.315 217.028 326.924 159.417 101.153 -220.445 177.902 -74.399 -1145.47 PRESSAVG: 1415700 574.25 -3.96882 88.1533 -3.96882 554.396 -57.087 81.9361 -65.3398 -1141.8 GPRESSAVG: 1415700 585.169 -1.84249 77.1742 0.982025 557.155 -53.5793 81.2927 -64.1286 -1136.46 ENERGY: 1415700 6363.0093 12279.7593 4978.3044 228.4333 -113453.7262 1230.4791 3.4896 0.0000 35127.7895 -53242.4616 307.7678 -88370.2511 -53057.8156 308.2757 -12453.2818 -147.3341 455964.9468 -4.3842 1.9551 SMD 1415800 -21.0942 -8.50426 -7.23739 0 0 -107.179 PRESSURE: 1415800 -11079.4 -56.043 186.184 -56.043 -12086.9 -91.2529 182.123 -91.4317 -13477.8 GPRESSURE: 1415800 733.04 -10.1253 281.182 -355.302 243.649 59.1236 325.683 -79.3127 -1264.19 PRESSAVG: 1415800 684.796 -68.8888 51.3973 -68.8888 526.272 -65.1772 45.4793 -72.0271 -1184.76 GPRESSAVG: 1415800 674.113 -72.2305 50.5167 -61.9234 529.48 -54.7757 49.3159 -76.3937 -1183.15 ENERGY: 1415800 6359.5661 12174.4847 4975.5246 259.1078 -113058.6223 1011.9267 1.5703 0.0000 35109.6041 -53166.8380 307.6085 -88276.4421 -52986.9769 308.0135 -12214.6947 -95.8344 456134.5397 8.7687 6.8133 SMD 1415900 -21.117 -8.12159 -7.76537 0 0 -70.565 PRESSURE: 1415900 -11641.4 -95.4389 -54.3627 -95.4389 -11740.9 -154.767 -67.5833 -155.17 -13514.7 GPRESSURE: 1415900 765.793 -93.6483 -25.7121 82.9378 600.006 -71.6064 -13.5791 -114.174 -1285.46 PRESSAVG: 1415900 728.552 84.0171 204.908 84.0171 476.564 -89.232 195.905 -88.4613 -1189.85 GPRESSAVG: 1415900 717.217 79.4158 207.74 84.4597 478.297 -98.0455 200.438 -83.3913 -1188.22 ENERGY: 1415900 6424.3797 12232.0844 5012.0084 271.1518 -113366.2406 1176.1962 1.4340 0.0000 35095.7186 -53153.2676 307.4869 -88248.9862 -52966.4100 308.4946 -12299.0150 26.7812 455197.6023 5.0892 2.4322 SMD 1416000 -20.977 -8.39781 -7.49859 0 0 -89.1697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1416000 -11908.6 -200.105 32.4731 -200.105 -12039.6 42.6564 24.8478 39.2433 -13035.7 GPRESSURE: 1416000 606.169 -70.6379 135.649 -151.559 502.986 6.96155 154.859 -25.4332 -756.099 PRESSAVG: 1416000 710.949 50.5994 145.587 50.5994 397.477 -34.0965 136.744 -35.4631 -1194.9 GPRESSAVG: 1416000 716.734 57.229 150.459 48.4644 388.882 -30.3159 128.772 -32.3208 -1190.69 TIMING: 1416000 CPU: 32940.3, 0.023446/step Wall: 32940.3, 0.023446/step, 29.8546 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1416000 6412.3768 12130.8297 5000.4815 240.7955 -113258.7835 1174.3974 0.9262 0.0000 35220.5523 -53078.4242 308.5806 -88298.9764 -52888.9550 308.6941 -12327.9710 117.6852 455380.1334 -28.8233 -28.3597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1416000 WRITING COORDINATES TO DCD FILE AT STEP 1416000 WRITING COORDINATES TO RESTART FILE AT STEP 1416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1416000 FINISHED WRITING RESTART VELOCITIES SMD 1416100 -20.9233 -8.11738 -7.46829 0 0 -91.3448 PRESSURE: 1416100 -11240.2 321.766 177.183 321.766 -11758.3 378.809 164.596 367.729 -13003 GPRESSURE: 1416100 1022.83 17.4549 155.476 21.2107 630.096 338.434 225.046 148.937 -599.17 PRESSAVG: 1416100 641.709 107.258 135.259 107.258 475.639 31.6296 126.247 24.904 -1089.77 GPRESSAVG: 1416100 637.62 96.5532 127.514 113.886 483.482 26.0122 129.132 22.3074 -1103.58 ENERGY: 1416100 6395.6107 12289.5889 4997.8972 250.1549 -113793.0603 1460.5704 1.4911 0.0000 35284.2106 -53113.5365 309.1383 -88397.7470 -52930.9946 309.2647 -12000.5264 351.2523 454676.3202 9.1927 5.8407 SMD 1416200 -21.0763 -8.11909 -8.26063 0 0 -36.363 PRESSURE: 1416200 -11806 187.587 16.9301 187.587 -12375.9 -69.1794 5.88235 -72.1335 -13425.9 GPRESSURE: 1416200 417.188 219.325 85.7787 85.2816 -197.316 -28.3713 108.385 -89.9741 -1384.49 PRESSAVG: 1416200 669.303 38.5343 118.102 38.5343 431.517 40.3349 109.956 32.384 -1018.28 GPRESSAVG: 1416200 670.253 53.3271 122.571 28.906 421.505 49.1963 105.739 26.5941 -1013.94 ENERGY: 1416200 6427.1143 12247.8424 5030.5907 257.2118 -113206.0096 975.4030 0.9355 0.0000 35134.0768 -53132.8350 307.8229 -88266.9118 -52948.1089 309.3825 -12535.9403 -388.2056 455830.4537 27.5118 25.9381 LDB: ============= START OF LOAD BALANCING ============== 32989.4 LDB: ============== END OF LOAD BALANCING =============== 32989.4 SMD 1416300 -21.1493 -8.39717 -7.83283 0 0 -66.1555 PRESSURE: 1416300 -11391.1 -15.06 41.365 -15.06 -11487 -40.2737 25.5162 -40.0653 -12977.6 GPRESSURE: 1416300 629.623 8.48398 66.4133 -88.9784 492.793 24.3066 -120.252 22.7711 -1091.94 PRESSAVG: 1416300 699.494 60.9861 121.553 60.9861 343.075 -59.3755 107.892 -59.8593 -1023.49 GPRESSAVG: 1416300 699.189 58.5983 119.159 74.1841 346.403 -65.3583 110.285 -64.3229 -1020.68 ENERGY: 1416300 6384.8028 12367.9486 4996.0626 253.5752 -113846.0143 1417.6302 1.0258 0.0000 35245.4162 -53179.5528 308.7984 -88424.9690 -52990.8067 309.0649 -11951.8888 10.1575 454103.5246 6.3606 8.3046 LDB: ============= START OF LOAD BALANCING ============== 32991.8 LDB: TIME 32991.8 LOAD: AVG 1.54431 MAX 1.59456 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26312 LDB: TIME 32991.8 LOAD: AVG 1.54431 MAX 1.59456 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26312 LDB: ============== END OF LOAD BALANCING =============== 32991.8 SMD 1416400 -21.2206 -8.36815 -7.99003 0 0 -55.3034 PRESSURE: 1416400 -11266.6 54.2348 179.08 54.2348 -11671.1 -158.967 157.839 -157.506 -13438.4 GPRESSURE: 1416400 690.943 191.343 163.305 295.539 690.283 -146.751 51.2198 -214.849 -1221.85 PRESSAVG: 1416400 724.847 29.5218 159.657 29.5218 366.944 -40.1106 138.097 -36.9723 -1114.88 GPRESSAVG: 1416400 736.601 30.9175 167.9 19.2917 375.163 -50.4503 124.471 -26.7649 -1112.57 ENERGY: 1416400 6430.7314 12125.9318 5080.0857 267.3857 -113733.4556 1367.1856 1.1346 0.0000 35272.5928 -53188.4078 309.0365 -88461.0006 -53000.8407 309.8993 -12125.3622 53.1252 454759.5912 -7.6959 -0.2684 SMD 1416500 -21.1565 -8.43113 -8.35261 0 0 -30.1812 PRESSURE: 1416500 -11818.7 -159.272 -9.22163 -159.272 -11823.9 342.939 -21.3891 345.946 -13493 GPRESSURE: 1416500 619.61 1.54528 -95.5189 -84.4369 430.787 196.25 -146.487 172.372 -1190.18 PRESSAVG: 1416500 710.448 55.5508 32.2105 55.5508 395.549 24.3839 15.0807 24.0381 -1087.27 GPRESSAVG: 1416500 708.564 55.0127 31.6579 57.318 398.086 35.2289 23.5281 23.4569 -1082.31 ENERGY: 1416500 6435.5810 12328.5108 5064.9164 240.2076 -113433.3803 1057.0213 0.9685 0.0000 35176.9519 -53129.2229 308.1986 -88306.1748 -52946.1161 309.4008 -12378.5564 -46.5944 455058.5483 6.2412 8.1131 SMD 1416600 -20.9276 -8.48163 -8.15212 0 0 -44.1805 PRESSURE: 1416600 -12501.5 -163.872 54.7543 -163.872 -12250.7 132.207 47.0176 120.102 -14065.7 GPRESSURE: 1416600 -45.9228 179.035 -7.89567 81.541 -5.51134 9.55916 143.789 6.17021 -1693.93 PRESSAVG: 1416600 677.902 24.0328 23.116 24.0328 448.416 85.7274 11.4095 82.238 -1092.27 GPRESSAVG: 1416600 670.343 21.9317 22.3745 31.426 447.838 81.3269 13.0532 72.1316 -1100.54 ENERGY: 1416600 6506.1525 12291.7982 5001.1138 255.6678 -113601.2804 1259.1691 1.2099 0.0000 35143.7686 -53142.4005 307.9078 -88286.1691 -52961.5928 308.9103 -12939.2811 -581.7890 455857.5159 11.3508 5.8821 SMD 1416700 -20.5137 -7.99741 -8.17766 0 0 -42.4752 PRESSURE: 1416700 -11693 -157.174 169.226 -157.174 -11851.8 501.712 162.692 483.273 -12980.9 GPRESSURE: 1416700 766.076 -55.3188 58.8178 64.2055 721.773 330.416 182.711 232.713 -801.685 PRESSAVG: 1416700 584.095 -47.7319 120.595 -47.7319 451.713 77.9926 112.743 62.9346 -1063.53 GPRESSAVG: 1416700 588.245 -50.9453 125.41 -55.0648 453.754 80.4395 100.531 64.4885 -1064.27 ENERGY: 1416700 6286.6754 12307.3370 5035.5098 250.9815 -113466.7800 1198.8623 2.1373 0.0000 35312.4907 -53072.7858 309.3861 -88385.2766 -52891.6064 310.0898 -12175.2420 228.7213 455191.6642 -9.2406 -7.4248 SMD 1416800 -21.0115 -7.90337 -8.18533 0 0 -42.0117 PRESSURE: 1416800 -11395.5 241.005 91.8706 241.005 -11734.5 360.35 80.7121 351.247 -13637 GPRESSURE: 1416800 651.42 398.519 55.3735 251.086 366.514 363.952 47.0144 300.44 -1513.37 PRESSAVG: 1416800 702.29 21.7026 58.5586 21.7026 573.383 33.4603 49.0471 19.7142 -1200.33 GPRESSAVG: 1416800 693.035 23.8504 52.1012 18.9177 559.855 40.369 63.1093 11.6338 -1199.6 ENERGY: 1416800 6334.5390 12389.4544 5046.9563 243.3793 -113612.3852 1309.7713 0.8335 0.0000 35126.7031 -53160.7483 307.7583 -88287.4514 -52976.9803 309.4196 -12255.6444 -165.1465 455470.0839 25.1138 17.7643 SMD 1416900 -21.1813 -7.89655 -8.50332 0 0 -19.9878 PRESSURE: 1416900 -11754.9 -96.9104 -118.223 -96.9104 -11842.7 -412.971 -124.247 -423.315 -13162.8 GPRESSURE: 1416900 689.736 154.174 -167.437 46.5771 501.319 -371.065 -102.024 -270.588 -929.238 PRESSAVG: 1416900 701.239 112.938 38.7012 112.938 506.976 49.6892 31.786 39.9094 -1196.85 GPRESSAVG: 1416900 703.627 117.123 38.7304 114.402 510.268 40.0958 27.6372 51.6113 -1199.47 ENERGY: 1416900 6350.2783 12232.1019 5037.8459 246.9155 -113779.3216 1428.0596 0.4619 0.0000 35395.4183 -53088.2404 310.1126 -88483.6586 -52897.2397 309.9187 -12253.4630 87.2726 454169.1072 3.7893 4.8078 SMD 1417000 -21.1392 -7.9708 -8.65134 0 0 -9.77263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1417000 -11755.9 85.7505 245.007 85.7505 -11660 -70.2293 243.499 -86.5561 -12926.1 GPRESSURE: 1417000 403.485 111.772 279.668 167.857 351.289 -91.6091 186.368 -53.3278 -901.814 PRESSAVG: 1417000 571.336 88.2435 37.7831 88.2435 529.796 -20.4023 36.8033 -33.584 -1094.5 GPRESSAVG: 1417000 569.854 84.6682 44.5705 82.2515 527.828 -13.2639 35.9078 -32.1203 -1089.77 TIMING: 1417000 CPU: 32963.6, 0.0233213/step Wall: 32963.6, 0.0233213/step, 29.6894 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1417000 6290.4058 12421.8347 5029.2235 247.1887 -113422.6279 1218.0344 0.7910 0.0000 35161.1344 -53054.0152 308.0600 -88215.1497 -52865.1445 309.4482 -12113.9725 -49.0136 454733.1417 2.2125 2.6384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1417000 WRITING COORDINATES TO DCD FILE AT STEP 1417000 WRITING COORDINATES TO RESTART FILE AT STEP 1417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1417000 FINISHED WRITING RESTART VELOCITIES SMD 1417100 -21.0802 -7.99086 -8.49007 0 0 -21.0475 PRESSURE: 1417100 -11316.2 125.066 -84.2196 125.066 -11461 -7.66254 -88.0061 -17.0607 -12759 GPRESSURE: 1417100 1108.12 165.178 -157.777 68.4 693.916 66.7736 -80.5898 245.688 -744.111 PRESSAVG: 1417100 588.656 86.7763 85.0281 86.7763 482.096 59.0855 81.0632 48.6343 -1087.4 GPRESSAVG: 1417100 596.352 90.3892 80.1953 88.004 481.727 59.6761 85.5477 48.2531 -1091.53 ENERGY: 1417100 6411.7237 12372.4834 4997.5757 270.9067 -113552.4343 1320.8320 0.8103 0.0000 35264.8857 -52913.2168 308.9690 -88178.1025 -52734.5542 309.8547 -11845.4003 352.6405 454834.3580 -5.5491 -4.4850 SMD 1417200 -20.7118 -8.09989 -8.30129 0 0 -34.2333 PRESSURE: 1417200 -11674.4 30.1021 -11.9155 30.1021 -11883.6 -392.42 -13.0735 -401.269 -12859.4 GPRESSURE: 1417200 602.226 40.8937 -101.322 7.57296 502.199 -208.751 -0.858966 -129.598 -960.078 PRESSAVG: 1417200 676.32 101.834 25.2251 101.834 501.259 39.7682 22.815 26.8165 -1110.33 GPRESSAVG: 1417200 670.912 103.793 30.7079 116.393 507.981 48.7613 17.702 23.179 -1105.83 ENERGY: 1417200 6406.3190 12407.8555 5089.8306 261.6718 -113353.2388 1145.4920 1.5698 0.0000 35160.1392 -52880.3610 308.0513 -88040.5001 -52689.4876 310.1299 -12139.1280 48.1155 454678.4448 22.4181 24.3546 SMD 1417300 -20.907 -8.1701 -8.10821 0 0 -47.7178 PRESSURE: 1417300 -11957.3 -307.783 204.163 -307.783 -12144.9 51.8472 195.342 35.7573 -13357.8 GPRESSURE: 1417300 308.722 -51.074 -40.6481 -215.545 262.388 47.6868 82.4727 63.1258 -1163.27 PRESSAVG: 1417300 630.654 29.9544 171.102 29.9544 477.746 -127.407 166.716 -139.066 -1070.61 GPRESSAVG: 1417300 641.036 20.668 163.847 35.1514 477.082 -143.486 165.214 -128.696 -1074.81 ENERGY: 1417300 6456.8518 12320.4954 5058.6777 240.3344 -113663.2909 1303.0335 2.3896 0.0000 35346.2357 -52935.2728 309.6817 -88281.5085 -52745.9448 310.0181 -12486.6515 -197.3883 454225.7249 12.5972 14.4348 SMD 1417400 -21.0498 -8.40535 -8.53344 0 0 -18.2421 PRESSURE: 1417400 -11995.8 148.138 43.5788 148.138 -11709.6 -148.286 19.519 -160.772 -13528 GPRESSURE: 1417400 281.559 92.5819 -20.5588 253.144 511.398 -103.177 -48.3334 31.0241 -1211.88 PRESSAVG: 1417400 530.585 73.6848 -10.0031 73.6848 542.958 -16.1214 -27.6945 -32.3402 -1058.43 GPRESSAVG: 1417400 525.653 68.1854 -4.36598 67.6511 547.835 -13.4128 -21.0016 -37.0042 -1056.61 ENERGY: 1417400 6334.2938 12299.1335 5087.1604 240.1993 -113187.1846 1036.8010 2.6641 0.0000 35190.4131 -52996.5195 308.3165 -88186.9325 -52808.8150 309.3166 -12411.0999 -139.6400 454125.5334 5.0383 5.6244 SMD 1417500 -21.402 -8.01804 -8.16266 0 0 -44.073 PRESSURE: 1417500 -12411.6 -153.405 16.6745 -153.405 -12179 -392.113 -8.86149 -399.252 -13228.7 GPRESSURE: 1417500 215.735 -157.561 106.661 -153.502 269.399 106.141 191.373 -81.6188 -952.448 PRESSAVG: 1417500 621.361 -6.65552 15.4441 -6.65552 556.396 -184.875 -10.6168 -192.068 -1123.22 GPRESSAVG: 1417500 618.683 2.23968 15.7305 -10.3804 555.989 -180.42 -10.671 -189.099 -1121.57 ENERGY: 1417500 6422.8552 12280.2021 5051.7223 218.2884 -113406.8097 1062.0123 2.8535 0.0000 35341.2297 -53027.6462 309.6379 -88368.8758 -52844.0522 308.8576 -12606.4454 -155.7714 453814.0877 18.1777 17.6997 SMD 1417600 -21.3708 -8.31093 -8.21716 0 0 -40.356 PRESSURE: 1417600 -11317.4 142.415 184.606 142.415 -11324.9 -65.1334 160.896 -67.3504 -12327.5 GPRESSURE: 1417600 1150.38 241.138 -25.6344 106.911 1088.28 37.912 45.5236 99.4333 -352.102 PRESSAVG: 1417600 658.195 -85.1054 130.533 -85.1054 554.94 -71.8391 101.891 -77.2282 -1050.41 GPRESSAVG: 1417600 657.143 -81.3465 119.969 -82.5195 547.07 -72.7699 97.6555 -76.2398 -1047.39 ENERGY: 1417600 6385.3720 12327.2909 4993.0376 253.9669 -113899.4022 1584.7778 1.5585 0.0000 35296.6107 -53056.7877 309.2470 -88353.3984 -52881.3818 309.8005 -11656.6100 628.8503 454037.8514 54.2399 52.2747 SMD 1417700 -21.2865 -8.36798 -8.30996 0 0 -33.9782 PRESSURE: 1417700 -11542.7 91.8769 306.8 91.8769 -12015.8 -188.029 275.257 -196.314 -13295.8 GPRESSURE: 1417700 600.053 -84.6936 180.618 92.9053 337.952 -183.137 221.737 -114.38 -1215.79 PRESSAVG: 1417700 593.137 -65.9132 53.7735 -65.9132 492.383 15.8412 24.7692 12.2933 -1069.21 GPRESSAVG: 1417700 593.579 -60.8514 50.6356 -70.0831 487.617 17.5939 26.9962 5.94282 -1073.22 ENERGY: 1417700 6409.7566 12332.5657 5065.5080 253.1807 -113259.4727 1048.8026 2.1605 0.0000 35168.0065 -52979.4921 308.1202 -88147.4986 -52791.5429 309.1729 -12284.7904 -92.5949 456454.8661 5.4371 2.6582 SMD 1417800 -20.9851 -8.39519 -8.36949 0 0 -29.9114 PRESSURE: 1417800 -11541.3 -293.802 197.782 -293.802 -11263 -607.801 170.597 -608.149 -13248.2 GPRESSURE: 1417800 855.381 -406.811 221.94 -228.661 633.062 -370.961 204.101 -470.021 -947.429 PRESSAVG: 1417800 653.952 -53.2998 87.9322 -53.2998 604.104 -129.448 58.2298 -132.967 -1140.78 GPRESSAVG: 1417800 660.498 -60.0306 91.4043 -52.1111 604.147 -130.274 52.3928 -133.629 -1140.87 ENERGY: 1417800 6403.9998 12285.5163 5037.4709 234.1086 -113492.6781 1360.4014 1.6410 0.0000 35135.8893 -53033.6507 307.8388 -88169.5401 -52849.8998 309.5106 -12017.5422 180.3378 455330.3384 39.0919 41.2600 SMD 1417900 -21.1149 -8.42966 -8.36867 0 0 -30.0379 PRESSURE: 1417900 -11288.4 32.0407 432.835 32.0407 -11629.9 -55.3204 404.609 -49.55 -13240 GPRESSURE: 1417900 1228.95 6.66669 269.496 63.635 768.957 -100.041 517.121 -41.3464 -938.537 PRESSAVG: 1417900 647.08 -18.4761 86.4669 -18.4761 479.623 -50.0087 58.6714 -47.5768 -1143.31 GPRESSAVG: 1417900 636.657 -18.9567 90.8428 -22.7389 488.433 -47.3102 61.3112 -47.8595 -1141.36 ENERGY: 1417900 6317.8306 12223.1988 5050.0624 239.4405 -113328.8472 1251.8943 1.4484 0.0000 35267.2512 -52977.7209 308.9897 -88244.9721 -52791.8635 308.9704 -12052.7707 353.1241 455994.1444 -5.5349 -5.4243 SMD 1418000 -21.4458 -8.69218 -8.41244 0 0 -27.066 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1418000 -12104 -54.8738 850.254 -54.8738 -11918.1 -88.9471 813.964 -79.2685 -13568.3 GPRESSURE: 1418000 334.443 -120.645 521.063 -85.4326 332.347 -77.1551 425.25 -146.72 -1515.53 PRESSAVG: 1418000 568.015 -28.2348 93.7036 -28.2348 561.845 -50.4811 61.1841 -44.1977 -1087.55 GPRESSAVG: 1418000 570.059 -33.5982 94.5722 -12.9961 556.956 -58.2753 50.7148 -46.6341 -1086.6 TIMING: 1418000 CPU: 32987, 0.0233242/step Wall: 32987, 0.0233242/step, 29.6865 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1418000 6337.2366 12546.4456 5051.0872 288.6869 -113373.0426 1072.4864 2.4729 0.0000 35183.4550 -52891.1720 308.2556 -88074.6270 -52703.1853 310.0641 -12530.1420 -282.9134 456461.5591 14.1015 13.4709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1418000 WRITING COORDINATES TO DCD FILE AT STEP 1418000 WRITING COORDINATES TO RESTART FILE AT STEP 1418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1418000 FINISHED WRITING RESTART VELOCITIES SMD 1418100 -21.5108 -8.47819 -8.08469 0 0 -49.9078 PRESSURE: 1418100 -11633.9 142.148 84.3428 142.148 -11804 -81.6925 58.4398 -79.1588 -13314.9 GPRESSURE: 1418100 636.174 172.296 134.358 103.993 224.759 -196.685 41.1357 -26.5319 -1176.57 PRESSAVG: 1418100 546.202 40.1095 42.8639 40.1095 476.721 -41.8496 9.24835 -36.4467 -992.403 GPRESSAVG: 1418100 547.633 42.6536 43.9705 24.3278 478.058 -38.7168 19.9299 -36.9844 -1000.56 ENERGY: 1418100 6385.2056 12459.1867 5021.3846 245.8319 -113059.4972 954.3746 1.4702 0.0000 35124.4631 -52867.5805 307.7387 -87992.0436 -52683.8081 309.1188 -12250.9265 -105.2116 457389.4280 10.1734 8.3757 SMD 1418200 -21.328 -8.22869 -7.79966 0 0 -69.7804 PRESSURE: 1418200 -11680.9 -244.493 172.278 -244.493 -11854.8 -306.967 152.661 -303.201 -13420.5 GPRESSURE: 1418200 392.945 -106.207 237.837 -68.9382 362.428 -371.696 65.42 -351.129 -1344.48 PRESSAVG: 1418200 596.344 117.986 134.52 117.986 443.122 15.3693 113.456 20.2262 -1029.44 GPRESSAVG: 1418200 594.608 115.849 132.948 117.289 438.785 18.9254 115.02 22.9694 -1028.46 ENERGY: 1418200 6424.1912 12364.2833 4930.2880 251.5318 -113263.6602 1266.0609 0.9743 0.0000 35271.6524 -52754.6783 309.0283 -88026.3308 -52566.9003 309.6034 -12318.6973 -196.3677 457457.8432 3.3412 1.6447 SMD 1418300 -21.1738 -8.56714 -7.62245 0 0 -82.1622 PRESSURE: 1418300 -12026.9 -117.527 579.605 -117.527 -11706.8 -325.146 560.909 -317.984 -13384.2 GPRESSURE: 1418300 432.163 121.209 512.368 240.288 452.897 -388.437 491.135 -271.83 -1343.17 PRESSAVG: 1418300 636.067 44.8532 190.472 44.8532 476.631 -97.382 168.22 -92.9307 -1098.96 GPRESSAVG: 1418300 630.873 35.1044 179.073 59.2968 478.449 -89.5594 188.162 -81.8456 -1094.66 ENERGY: 1418300 6408.1348 12330.4697 4985.1097 253.9180 -113020.6352 1091.6970 1.2444 0.0000 35276.6377 -52673.4238 309.0720 -87950.0616 -52484.8210 309.6502 -12372.6425 -152.7021 456711.1779 4.5791 4.8885 SMD 1418400 -20.9827 -8.96305 -7.68312 0 0 -78.0169 PRESSURE: 1418400 -11420.2 63.4497 571.861 63.4497 -11610.2 -459.198 542.779 -454.518 -13851.2 GPRESSURE: 1418400 824.145 131.518 343.907 280.682 518.279 -225.158 170.871 -39.4097 -1627.21 PRESSAVG: 1418400 707.074 60.5887 182.553 60.5887 488.177 -54.7602 162.191 -49.4073 -1198.1 GPRESSAVG: 1418400 711.762 66.7669 186.904 50.278 485.283 -70.6051 140.07 -44.6548 -1191.11 ENERGY: 1418400 6387.9703 12369.2736 5055.9275 263.8961 -113470.5471 1579.8529 2.9484 0.0000 35181.4613 -52629.2171 308.2381 -87810.6783 -52445.7288 310.7998 -12293.8856 -94.9285 454496.7729 -0.9485 1.9791 SMD 1418500 -21.1721 -8.59612 -7.99417 0 0 -56.4746 PRESSURE: 1418500 -11719.2 69.7353 67.7619 69.7353 -11514.3 -39.7431 46.9125 -34.5866 -12519.2 GPRESSURE: 1418500 699.352 227.331 159.631 128.437 498.82 -59.9276 -112.93 -111.902 -641.371 PRESSAVG: 1418500 592.802 86.477 75.4853 86.477 469.295 -29.9923 50.4403 -28.2243 -1065.27 GPRESSAVG: 1418500 594.862 94.0898 72.7642 85.7285 474.83 -20.8002 56.9624 -33.4085 -1072.73 ENERGY: 1418500 6455.3346 12254.1057 5049.3023 245.2342 -113064.1835 1063.6361 1.7681 0.0000 35420.1188 -52574.6837 310.3291 -87994.8026 -52388.7720 311.2084 -11917.5891 185.6003 456404.4448 -1.0581 -1.0131 SMD 1418600 -21.2491 -8.41069 -7.83113 0 0 -67.8723 PRESSURE: 1418600 -11092.1 -330.638 -500.069 -330.638 -11305 -433.855 -526.863 -433.908 -12297.8 GPRESSURE: 1418600 1189.64 -169.788 -233.587 -124.851 971.868 -299.481 -277.74 -225.624 -400.376 PRESSAVG: 1418600 535.733 -23.2271 29.3717 -23.2271 489.837 4.81159 6.86944 8.70622 -1081.77 GPRESSAVG: 1418600 539.929 -37.8075 36.1114 -25.4036 488.896 3.82462 8.29248 -9.90226 -1079.27 ENERGY: 1418600 6355.6385 12375.8054 5029.7254 240.0774 -113425.1789 1428.2948 1.9009 0.0000 35358.6183 -52635.1182 309.7902 -87993.7366 -52449.8989 310.0679 -11564.9661 587.0451 455601.5246 -18.7347 -16.8155 SMD 1418700 -20.9335 -8.24996 -7.81778 0 0 -68.8692 PRESSURE: 1418700 -11997.9 209.142 -336.367 209.142 -11744 -456.475 -367.114 -457.335 -13372.7 GPRESSURE: 1418700 462.101 270.399 -181.682 335.86 493.006 -432.011 -160.604 -456.996 -1252.49 PRESSAVG: 1418700 681.248 43.3852 -7.21909 43.3852 472.319 -84.2554 -37.0256 -85.3464 -1034.99 GPRESSAVG: 1418700 681.069 44.1467 -0.260355 50.5187 473.733 -85.9561 -40.9589 -71.1778 -1041.66 ENERGY: 1418700 6404.0628 12337.3695 5016.0419 252.7101 -113421.4570 1291.5167 1.8830 0.0000 35439.0073 -52678.8658 310.4945 -88117.8731 -52494.4501 310.9448 -12371.5369 -99.1283 455606.8959 39.5267 37.7136 SMD 1418800 -20.8071 -8.51803 -7.8422 0 0 -67.2415 PRESSURE: 1418800 -12096.9 159.015 -52.9005 159.015 -11465.5 292.83 -89.4141 303.052 -12982.7 GPRESSURE: 1418800 352.6 102.812 -198.042 171.848 695.552 88.0484 -198.127 50.7409 -930.734 PRESSAVG: 1418800 600.457 -0.778967 104.977 -0.778967 493.904 -84.6277 70.179 -81.813 -1094.75 GPRESSAVG: 1418800 598.051 12.0161 96.2771 0.345877 500.235 -86.3238 65.9471 -86.1145 -1098.98 ENERGY: 1418800 6325.5239 12537.1504 5030.8557 262.0012 -113350.0303 1135.1484 3.8253 0.0000 35408.4434 -52647.0820 310.2268 -88055.5254 -52456.6983 310.2880 -12181.6960 39.1389 455657.3799 -0.1306 -0.2304 SMD 1418900 -20.7428 -8.19561 -8.03039 0 0 -54.2359 PRESSURE: 1418900 -12304.9 -95.5303 29.8133 -95.5303 -11949.6 -188.772 -6.78658 -178.459 -13215 GPRESSURE: 1418900 305.997 -111.546 191.397 -107.105 424.813 -2.45895 118.561 -25.8932 -1133.27 PRESSAVG: 1418900 575.634 -70.384 111.663 -70.384 426.788 72.595 75.4453 83.3205 -1047.57 GPRESSAVG: 1418900 567.955 -79.9519 113.529 -76.0679 425.714 74.2196 70.111 93.5245 -1037.89 ENERGY: 1418900 6461.1649 12413.3419 5024.8477 271.9572 -113330.2895 1238.8713 3.7041 0.0000 35227.7865 -52688.6159 308.6440 -87916.4024 -52509.6146 310.8500 -12489.8573 -134.1521 455116.7282 -15.0488 -14.7402 SMD 1419000 -20.4601 -8.61434 -7.75903 0 0 -73.1594 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1419000 -11486.7 215.514 -33.858 215.514 -11923.4 -103.614 -65.3972 -95.2234 -13107.5 GPRESSURE: 1419000 698.124 219.215 50.725 320.326 360.406 -7.05325 -131.135 -21.0806 -998.427 PRESSAVG: 1419000 610.035 81.3755 58.1716 81.3755 448.773 -70.0671 24.0194 -59.7856 -1007.5 GPRESSAVG: 1419000 609.324 80.5676 52.5768 76.9908 440.267 -65.0148 33.3492 -68.136 -1018.36 TIMING: 1419000 CPU: 33010.4, 0.0234279/step Wall: 33010.4, 0.0234279/step, 29.8119 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1419000 6361.1002 12337.4246 5042.6306 270.1523 -113238.6638 1240.7282 2.4082 0.0000 35321.2068 -52663.0128 309.4624 -87984.2196 -52483.1375 310.4604 -12172.5410 20.0344 455250.9220 17.1041 10.4118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1419000 WRITING COORDINATES TO DCD FILE AT STEP 1419000 WRITING COORDINATES TO RESTART FILE AT STEP 1419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1419000 FINISHED WRITING RESTART VELOCITIES SMD 1419100 -20.2654 -8.48029 -7.61171 0 0 -83.4647 PRESSURE: 1419100 -11686.6 -129.612 -292.165 -129.612 -12516.5 152.508 -319.371 157.908 -13636.2 GPRESSURE: 1419100 199.96 -125.131 -242.496 -69.1925 -46.7501 141.969 -156.176 101.269 -1381.26 PRESSAVG: 1419100 636.739 -12.71 81.8737 -12.71 416.237 -115.617 50.7434 -107.9 -1044.74 GPRESSAVG: 1419100 640.669 -7.95068 73.2744 2.84674 416.294 -121.456 50.7242 -109.79 -1035.61 ENERGY: 1419100 6392.1102 12257.3504 5028.5553 246.3209 -113308.9743 1133.6191 2.5120 0.0000 35614.3057 -52634.2006 312.0304 -88248.5063 -52446.4436 310.9950 -12613.0950 -409.3494 456085.4658 2.7454 7.1184 SMD 1419200 -20.0405 -8.56991 -7.50088 0 0 -91.2343 PRESSURE: 1419200 -10969.4 23.8604 -30.0647 23.8604 -11709.3 -182.606 -57.3182 -181.816 -13317.1 GPRESSURE: 1419200 619.364 -111.78 19.5993 52.3354 358.77 134.952 0.052585 49.0043 -1442 PRESSAVG: 1419200 774.188 -3.36175 -68.1076 -3.36175 457.56 -81.4842 -97.6354 -79.5985 -1164.95 GPRESSAVG: 1419200 774.854 8.01578 -64.7475 -15.2 468.747 -77.4513 -89.6013 -79.5224 -1173.78 ENERGY: 1419200 6322.4233 12261.7394 5008.5121 251.9362 -113269.3916 1194.8454 3.2749 0.0000 35589.6477 -52637.0125 311.8144 -88226.6603 -52450.4014 311.1761 -11998.6164 -154.6232 456126.2099 22.2660 23.2725 SMD 1419300 -20.2727 -8.61497 -7.78678 0 0 -71.4395 PRESSURE: 1419300 -10857.1 -180.653 -278.153 -180.653 -11844.7 -287.538 -300.68 -288.733 -12278.2 GPRESSURE: 1419300 1046.88 23.084 -121.707 -87.3811 485.808 -151.891 -97.9758 -195.633 -537.905 PRESSAVG: 1419300 628.617 4.639 49.5937 4.639 387.299 -199.484 25.7922 -198.354 -1121.45 GPRESSAVG: 1419300 637.835 -3.89318 61.3864 -0.318339 382.024 -196.426 16.3122 -197.765 -1122.51 ENERGY: 1419300 6393.1417 12348.7326 5056.6387 258.0668 -113081.9845 1136.1293 1.6979 0.0000 35311.9631 -52575.6144 309.3815 -87887.5775 -52404.7538 310.8309 -11659.9861 331.5952 455375.4972 -35.1768 -34.2160 SMD 1419400 -20.8797 -8.35204 -7.77695 0 0 -72.192 PRESSURE: 1419400 -11552.3 -295.995 -342.785 -295.995 -11847.4 -215.903 -370.987 -220.497 -13133 GPRESSURE: 1419400 951.398 -125.912 -115.314 -208.878 617.016 31.5954 -104.69 -258.111 -980.559 PRESSAVG: 1419400 598.38 -70.5721 12.2583 -70.5721 489.478 -54.3414 -12.0262 -57.6179 -1083.69 GPRESSAVG: 1419400 603.799 -69.7545 7.64773 -60.3966 484.555 -60.2376 -3.41217 -56.3072 -1072.34 ENERGY: 1419400 6394.5126 12381.6136 5070.0732 252.4070 -113444.5833 1355.2281 2.8592 0.0000 35500.2314 -52487.6582 311.0309 -87987.8896 -52305.3021 310.5651 -12177.5550 195.9515 454929.3428 1.3881 5.3368 SMD 1419500 -20.7391 -8.1475 -7.73106 0 0 -75.45 PRESSURE: 1419500 -11204 224.305 34.0698 224.305 -11965.5 -57.3652 15.0822 -65.6865 -13998.8 GPRESSURE: 1419500 1059.09 10.9086 181.077 407.564 542.93 127.86 93.2528 159.242 -1642.35 PRESSAVG: 1419500 847.24 -32.5051 -0.584136 -32.5051 519.589 -19.1756 -25.0571 -27.0902 -1298.01 GPRESSAVG: 1419500 833.33 -33.0087 -2.67513 -41.097 520.829 -19.9724 -41.5882 -28.593 -1293.32 ENERGY: 1419500 6276.7035 12317.7941 5062.4150 243.7229 -113215.9931 1198.8426 2.1332 0.0000 35445.1450 -52669.2369 310.5483 -88114.3819 -52476.7763 310.8603 -12389.3971 -13.4426 455993.9029 22.9384 20.2797 SMD 1419600 -20.7308 -8.34857 -7.37407 0 0 -100.323 PRESSURE: 1419600 -11342.7 -210.945 8.55796 -210.945 -11661.1 -123.03 -5.25807 -134.316 -13254.4 GPRESSURE: 1419600 937.745 -118.653 146.92 54.3535 576.711 -28.2669 -22.7179 -28.5805 -849.666 PRESSAVG: 1419600 749.288 -28.8419 0.448037 -28.8419 426.117 -38.4251 -15.0483 -48.0549 -1276.72 GPRESSAVG: 1419600 747.018 -22.2918 5.22946 -24.4859 425.747 -42.3276 -6.46606 -51.5046 -1277.69 ENERGY: 1419600 6259.8841 12292.0971 5033.2944 245.7991 -113145.7389 1272.9394 1.5415 0.0000 35409.4681 -52630.7151 310.2357 -88040.1832 -52437.9202 309.6177 -12086.0380 221.5968 456316.6704 -33.7728 -34.9759 SMD 1419700 -20.7721 -8.72532 -7.38365 0 0 -99.7268 PRESSURE: 1419700 -11730.9 160.622 513.342 160.622 -11684.1 82.2516 489.37 71.1622 -13772.7 GPRESSURE: 1419700 421.728 250.633 236.013 220.02 370.822 181.871 406.229 152.791 -1340.91 PRESSAVG: 1419700 766.179 11.4986 -43.9392 11.4986 534.031 -72.9142 -58.8201 -83.7868 -1214.58 GPRESSAVG: 1419700 768.432 8.4506 -49.8937 3.53486 540.457 -72.2623 -69.8998 -72.0905 -1223.16 ENERGY: 1419700 6387.2210 12262.1768 4974.0088 240.2424 -113309.1039 1346.5350 2.0527 0.0000 35375.6241 -52721.2430 309.9392 -88096.8671 -52539.4162 309.8775 -12395.9032 -182.7872 456340.8453 28.5445 28.5754 SMD 1419800 -20.8876 -8.75949 -7.03611 0 0 -123.943 PRESSURE: 1419800 -11403.6 -24.1509 -168.241 -24.1509 -11946.3 -104.449 -188.102 -109.16 -14196.9 GPRESSURE: 1419800 296.382 74.5865 -114.636 52.4168 274.816 -244.838 -234.979 -28.3815 -1724.08 PRESSAVG: 1419800 735.634 44.5986 -21.3373 44.5986 540.207 -92.485 -42.8545 -98.2462 -1247.67 GPRESSAVG: 1419800 729.79 33.7391 -23.3127 47.9963 531.274 -98.2487 -23.7026 -102.162 -1242.28 ENERGY: 1419800 6337.6455 12326.0017 5027.9243 254.9502 -113388.1489 1118.6516 2.5973 0.0000 35466.2791 -52854.0990 310.7335 -88320.3781 -52665.9972 310.1986 -12515.5817 -384.2944 457037.9849 9.3901 6.2621 SMD 1419900 -20.8641 -8.5591 -6.99489 0 0 -126.877 PRESSURE: 1419900 -11437 115.683 -204.224 115.683 -11882.2 -320.747 -218.168 -311.003 -13925.3 GPRESSURE: 1419900 662.225 201.192 17.4676 110.543 460.063 -123.773 -277.921 -50.6119 -1806.24 PRESSAVG: 1419900 777.668 52.5662 -45.6555 52.5662 465.869 -179.042 -66.5981 -176.968 -1170.49 GPRESSAVG: 1419900 781.223 50.1439 -31.0126 50.3437 475.982 -178.394 -71.3974 -183.167 -1171.68 ENERGY: 1419900 6410.2662 12232.6839 5000.5691 280.9694 -113534.6520 1438.5011 2.2108 0.0000 35301.1823 -52868.2691 309.2870 -88169.4515 -52677.7483 310.5857 -12414.8322 -227.9838 456162.7013 24.3505 28.5078 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1420000 -20.5852 -8.33283 -7.28444 0 0 -106.828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1420000 -10944.7 283.901 20.5476 283.901 -11982.5 -136.302 -3.70106 -135.222 -13529 GPRESSURE: 1420000 890.238 287.913 57.636 271.462 108.589 -90.4378 -72.1953 -63.1785 -1315.9 PRESSAVG: 1420000 758.767 50.6951 70.9024 50.6951 547.378 -165.817 53.6385 -159.028 -1277.77 GPRESSAVG: 1420000 754.956 51.7477 68.994 54.9948 545.144 -159.622 42.5113 -159.653 -1271.03 TIMING: 1420000 CPU: 33033.8, 0.023377/step Wall: 33033.8, 0.023377/step, 29.7408 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420000 6422.3519 12344.0327 5041.4154 236.6267 -113257.9572 1195.6766 2.1936 0.0000 35082.6323 -52933.0279 307.3722 -88015.6602 -52747.6799 309.9778 -12152.0671 -105.6897 456783.1212 9.4593 9.6899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1420000 WRITING COORDINATES TO DCD FILE AT STEP 1420000 WRITING COORDINATES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART VELOCITIES SMD 1420100 -20.3173 -8.119 -7.49297 0 0 -92.4091 PRESSURE: 1420100 -11704.8 31.0143 -200.766 31.0143 -11796.4 -205.61 -220.6 -203.98 -13064 GPRESSURE: 1420100 781.386 59.7871 -321.175 71.301 617.093 -243.275 -168.602 -264.203 -880.532 PRESSAVG: 1420100 758.52 104.463 -91.3163 104.463 436.679 -40.6751 -112.707 -38.6757 -1232.57 GPRESSAVG: 1420100 766.011 108.626 -100.973 107.693 438.32 -44.5191 -99.4557 -42.1921 -1239.94 ENERGY: 1420100 6385.6207 12150.0104 4982.6396 258.6158 -113653.1123 1540.1964 1.8788 0.0000 35304.8394 -53029.3112 309.3190 -88334.1506 -52848.8371 309.7312 -12188.3992 172.6490 456704.7176 -12.4562 -11.8713 SMD 1420200 -20.2095 -7.66415 -7.31256 0 0 -105.013 PRESSURE: 1420200 -11325.5 198.077 272.536 198.077 -11832.5 -61.6787 253.552 -65.3981 -13138.9 GPRESSURE: 1420200 981.642 296.774 301.314 -48.7231 392.429 -179.447 175.534 -175.131 -1020.21 PRESSAVG: 1420200 751.16 121.763 41.8389 121.763 461.933 -132.991 21.406 -134.232 -1118.34 GPRESSAVG: 1420200 753.65 128.621 42.8815 118.692 456.759 -130.802 19.562 -126.683 -1116.58 ENERGY: 1420200 6267.6600 12325.8551 5121.3604 248.7446 -113699.0968 1406.2350 1.8451 0.0000 35350.8109 -52976.5858 309.7218 -88327.3967 -52785.1300 309.9432 -12098.9316 117.9522 456808.1120 31.5840 31.2775 LDB: ============= START OF LOAD BALANCING ============== 33082.8 LDB: ============== END OF LOAD BALANCING =============== 33082.8 SMD 1420300 -20.6361 -7.55853 -7.13196 0 0 -117.63 PRESSURE: 1420300 -11401.2 128.266 -124.119 128.266 -11939 -170.916 -140.305 -161.625 -13697 GPRESSURE: 1420300 832.623 180.05 -18.7814 74.4504 217.641 -260.584 -174.353 -234.478 -1352.94 PRESSAVG: 1420300 756.117 155.336 83.0801 155.336 396.745 -46.5333 61.6758 -47.7415 -1183.54 GPRESSAVG: 1420300 751.754 141.987 90.9723 156.453 395.844 -49.0453 55.0747 -44.6708 -1186.01 ENERGY: 1420300 6371.0720 12288.2065 5024.4349 256.2557 -113359.3244 1328.8573 2.3670 0.0000 35173.1634 -52914.9675 308.1654 -88088.1309 -52728.9246 309.1750 -12345.7179 -100.8932 457770.5905 -10.2277 -12.8027 LDB: ============= START OF LOAD BALANCING ============== 33085.2 LDB: TIME 33085.2 LOAD: AVG 1.54097 MAX 1.59094 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25784 LDB: TIME 33085.2 LOAD: AVG 1.54097 MAX 1.59094 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25784 LDB: ============== END OF LOAD BALANCING =============== 33085.2 SMD 1420400 -20.7174 -7.78841 -6.84467 0 0 -137.661 PRESSURE: 1420400 -11201.3 116.587 -355.072 116.587 -11661.9 -79.4947 -383.926 -77.2056 -13171.2 GPRESSURE: 1420400 974.347 212.83 -26.7426 287.78 636.762 99.7695 112.729 63.3211 -858.858 PRESSAVG: 1420400 817.617 90.1624 34.1778 90.1624 463.323 -39.6902 13.1554 -32.1875 -1216.18 GPRESSAVG: 1420400 813.904 98.4491 26.5624 82.5594 473.13 -43.0658 15.5384 -30.1575 -1217.87 ENERGY: 1420400 6345.8196 12260.6165 5138.6709 254.3073 -113593.3421 1432.9666 2.4208 0.0000 35383.2598 -52775.2806 310.0061 -88158.5404 -52591.0819 309.9316 -12011.4388 250.7505 456422.4584 21.5868 23.0555 SMD 1420500 -20.2352 -8.29338 -6.91882 0 0 -132.579 PRESSURE: 1420500 -11631.4 52.7974 -301.328 52.7974 -11490.2 -373.497 -326.991 -374.806 -13038.9 GPRESSURE: 1420500 422.085 42.1809 -178.764 -113.124 444.396 -193.169 33.6616 -211.481 -1312.21 PRESSAVG: 1420500 629.252 50.852 10.3682 50.852 565.934 -119.003 -20.1696 -119.533 -1164.52 GPRESSAVG: 1420500 634.957 52.9098 21.539 61.634 559.904 -107.168 -15.9576 -121.348 -1163.34 ENERGY: 1420500 6323.8139 12344.6954 5055.3465 239.0189 -113243.3336 1155.4207 2.6519 0.0000 35333.9828 -52788.4036 309.5744 -88122.3864 -52606.2751 309.7259 -12053.5252 -148.5754 457473.6157 10.2220 10.5085 SMD 1420600 -20.1691 -8.54422 -7.19018 0 0 -113.794 PRESSURE: 1420600 -11196 329.58 373.978 329.58 -11576.9 -473.566 342.962 -465.771 -13406.7 GPRESSURE: 1420600 980.109 19.236 422.985 -16.9912 592.421 -246.208 383.312 -79.3557 -1274.56 PRESSAVG: 1420600 579.899 93.6105 -41.6528 93.6105 534.825 -112.941 -72.7836 -107.014 -1056.37 GPRESSAVG: 1420600 589.831 88.6982 -55.2084 86.8437 531.837 -113.618 -79.4987 -109.648 -1055.24 ENERGY: 1420600 6334.5414 12188.6357 5071.7778 244.0046 -113319.8016 1395.6508 3.9161 0.0000 35251.2632 -52830.0121 308.8496 -88081.2752 -52640.1459 309.4598 -12059.8183 99.3221 456681.3434 19.4499 22.1426 SMD 1420700 -20.4122 -8.63362 -7.28352 0 0 -107.379 PRESSURE: 1420700 -11561.4 232.43 -19.5733 232.43 -11949.2 -361.057 -53.3071 -359.734 -13585.8 GPRESSURE: 1420700 775.559 72.5014 167.555 127.887 416.434 -205.312 -18.3968 -130.356 -1233.17 PRESSAVG: 1420700 732.625 119.47 151.92 119.47 592.228 -139.371 121.678 -134.632 -1278.92 GPRESSAVG: 1420700 725.634 123.703 162.498 116.521 594.802 -133.272 118.992 -132.009 -1280.68 ENERGY: 1420700 6404.0714 12357.5261 5039.0667 265.9602 -113113.8253 1133.7450 3.7239 0.0000 35110.3550 -52799.3770 307.6151 -87909.7319 -52623.5259 309.1508 -12365.4624 -13.7241 456799.6097 15.3120 13.2527 SMD 1420800 -20.42 -8.95769 -7.79336 0 0 -72.0248 PRESSURE: 1420800 -11922.2 207.225 533.582 207.225 -11855.5 -30.3038 498.557 -30.1965 -13575.5 GPRESSURE: 1420800 730.73 244.564 249.913 131.765 578.244 112.044 381.402 -12.0435 -1364.61 PRESSAVG: 1420800 774.552 108.945 -13.1103 108.945 495.676 -102.521 -48.1841 -104.329 -1207.37 GPRESSAVG: 1420800 768.164 105.081 -16.1186 121.177 501.895 -114.377 -47.0002 -106.562 -1201.19 ENERGY: 1420800 6414.0654 12140.7968 5031.1341 247.8790 -113399.9894 1439.2632 3.8838 0.0000 35393.7352 -52729.2319 310.0979 -88122.9671 -52547.5433 309.5976 -12451.0540 -18.5438 456847.2192 20.9542 22.9563 SMD 1420900 -20.6851 -8.65666 -7.85167 0 0 -68.0432 PRESSURE: 1420900 -11753.4 -107.332 141.304 -107.332 -11773 -436.869 107.919 -438.794 -12915.3 GPRESSURE: 1420900 708.994 11.6257 -24.0475 3.29817 372.231 -241.221 -39.6488 -401.715 -936.007 PRESSAVG: 1420900 576.547 29.3055 -53.1062 29.3055 550.592 -53.3941 -88.9154 -54.7872 -1142.25 GPRESSAVG: 1420900 581.04 36.6638 -53.9649 17.0659 541.693 -46.2755 -78.033 -53.4607 -1152.19 ENERGY: 1420900 6408.3556 12383.0076 5043.3147 252.5017 -113319.3847 1314.3794 3.7831 0.0000 35133.7057 -52780.3370 307.8197 -87914.0427 -52602.7718 310.3725 -12147.2334 48.4062 458091.8643 -5.0369 -9.8203 SMD 1421000 -21.2044 -8.20933 -7.86296 0 0 -67.328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1421000 -11916.3 -225.863 365.556 -225.863 -11905.6 -100.397 332.841 -99.7376 -13413.7 GPRESSURE: 1421000 497.425 -95.2241 275.153 -71.2401 591.251 249.683 168.758 -7.2658 -1216.63 PRESSAVG: 1421000 549.214 9.63439 53.5547 9.63439 565.635 -56.9539 16.9093 -55.0457 -1163.5 GPRESSAVG: 1421000 550.394 5.53233 56.3701 22.5976 562.717 -53.9942 15.0243 -54.5613 -1161.81 TIMING: 1421000 CPU: 33057.2, 0.023391/step Wall: 33057.2, 0.023391/step, 29.752 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1421000 6461.1255 12376.9279 5074.9281 249.7382 -113499.6351 1267.7615 3.4068 0.0000 35247.3982 -52818.3489 308.8158 -88065.7471 -52635.4980 309.7475 -12411.8983 -42.6510 457070.0564 -16.2161 -16.2324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1421000 WRITING COORDINATES TO DCD FILE AT STEP 1421000 WRITING COORDINATES TO RESTART FILE AT STEP 1421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1421000 FINISHED WRITING RESTART VELOCITIES SMD 1421100 -21.7324 -8.74745 -8.22022 0 0 -42.5756 PRESSURE: 1421100 -11806.9 93.9751 -331.852 93.9751 -11293.3 -102.517 -355.119 -102.036 -13176.1 GPRESSURE: 1421100 303.721 19.2987 -99.8421 145.478 761.451 132.771 -111.876 -92.4252 -1064.11 PRESSAVG: 1421100 599.567 -72.0967 0.115648 -72.0967 602.833 -33.6349 -25.7416 -31.9959 -1215.11 GPRESSAVG: 1421100 595.339 -74.6408 -2.08748 -74.3088 605.517 -42.0089 -20.136 -36.6631 -1206.38 ENERGY: 1421100 6361.9406 12270.4360 5045.2984 239.7265 -113391.6338 1334.0660 1.6802 0.0000 35237.0752 -52901.4108 308.7253 -88138.4860 -52722.4097 309.8649 -12092.1077 0.3535 456471.8605 -4.2353 -1.8407 SMD 1421200 -21.791 -8.41276 -8.24119 0 0 -41.1878 PRESSURE: 1421200 -11391.1 -172.037 -65.1438 -172.037 -10963 -48.7628 -85.7478 -50.2195 -12704.3 GPRESSURE: 1421200 829.166 -92.391 -0.837237 -157.86 1103.56 84.9701 -1.41111 28.8406 -768.273 PRESSAVG: 1421200 616.413 4.06414 -19.2362 4.06414 560.567 16.2585 -40.261 12.8925 -1181.02 GPRESSAVG: 1421200 614.01 5.28219 -17.4735 1.91896 560.2 19.7744 -37.5006 16.0308 -1181.39 ENERGY: 1421200 6370.0704 12162.2716 5051.2334 251.5128 -113416.3920 1459.4506 1.4711 0.0000 35167.1580 -52953.2241 308.1128 -88120.3821 -52771.0955 309.2886 -11686.1092 388.1501 456397.2291 -1.3459 -2.3919 SMD 1421300 -21.2823 -8.60443 -8.08338 0 0 -52.2219 PRESSURE: 1421300 -11533.3 -536.431 -196.289 -536.431 -12045.4 -223.897 -227.264 -220.121 -13548.1 GPRESSURE: 1421300 648.932 -249.498 54.7159 -176.994 108.361 -214.881 -176.103 -6.2713 -1250.74 PRESSAVG: 1421300 688.808 -42.2772 92.3413 -42.2772 481.054 -57.0269 67.5473 -58.4273 -1150.7 GPRESSAVG: 1421300 689.387 -40.4074 86.9019 -45.7085 490.024 -53.2257 57.9503 -64.6988 -1152.12 ENERGY: 1421300 6343.8144 12237.0583 5062.5379 247.1382 -113511.5621 1436.9821 2.1754 0.0000 35233.4276 -52948.4281 308.6934 -88181.8557 -52773.5806 308.4921 -12375.5762 -164.4806 457321.4824 6.3880 9.0964 SMD 1421400 -21.3021 -8.59996 -8.15695 0 0 -47.1795 PRESSURE: 1421400 -11306.3 87.7558 -97.5234 87.7558 -11647.6 -336.431 -129.1 -334.477 -12973.8 GPRESSURE: 1421400 738.586 307.967 8.86393 273.221 582.833 -184.257 46.4923 -210.694 -811.495 PRESSAVG: 1421400 730.821 58.1006 6.791 58.1006 466.744 83.3621 -26.4001 86.2939 -1277.81 GPRESSAVG: 1421400 724.039 70.0063 16.3609 50.8017 464.311 74.415 -22.0038 83.6311 -1277.44 ENERGY: 1421400 6303.7500 12148.9290 5070.8505 263.7348 -113144.7803 1404.4812 2.3698 0.0000 34984.1154 -52966.5496 306.5091 -87950.6650 -52783.6866 308.3399 -11975.9075 169.9748 456086.5599 -26.7478 -29.6980 SMD 1421500 -21.1693 -8.71304 -8.01357 0 0 -57.2111 PRESSURE: 1421500 -12269.5 -218.817 93.841 -218.817 -12028.2 -249.702 60.6496 -247.127 -13474.4 GPRESSURE: 1421500 533.66 11.3522 -78.7644 -32.2723 416.571 -165.878 14.5996 -161.85 -1478.22 PRESSAVG: 1421500 706.696 -16.8891 60.2054 -16.8891 358.386 -87.954 28.3627 -85.6543 -1105.79 GPRESSAVG: 1421500 717.027 -21.8432 59.2407 -15.8666 360.821 -82.0083 19.3484 -79.6604 -1109.49 ENERGY: 1421500 6365.0479 12236.1344 5063.0108 248.4097 -113486.5346 1294.4834 2.8343 0.0000 35248.2309 -53028.3832 308.8231 -88276.6141 -52842.1799 308.3060 -12590.7079 -175.9968 455898.0826 -13.5702 -10.5478 SMD 1421600 -20.9334 -8.70606 -7.82166 0 0 -70.6142 PRESSURE: 1421600 -11758.9 -8.08513 367.255 -8.08513 -12301.7 -11.2848 337.139 -16.9619 -13705 GPRESSURE: 1421600 592.433 163.255 307.107 83.1017 205.243 -25.7705 345.385 61.5471 -1534.7 PRESSAVG: 1421600 733.835 69.2785 129.217 69.2785 361.86 -8.30955 94.8895 -9.387 -1082.08 GPRESSAVG: 1421600 730.931 62.2767 118.696 72.4645 363.583 -12.8102 86.4373 -8.50692 -1078.61 ENERGY: 1421600 6432.9359 12140.3597 5040.7191 244.7809 -113562.4858 1233.6624 3.4371 0.0000 35365.7592 -53100.8317 309.8528 -88466.5908 -52911.0949 309.2584 -12588.5352 -245.6758 456108.2325 4.5399 5.3004 SMD 1421700 -20.8437 -8.15816 -7.24 0 0 -111.097 PRESSURE: 1421700 -11106.1 -30.0972 287.525 -30.0972 -11633.5 -40.9313 254.547 -43.0085 -12963 GPRESSURE: 1421700 975.375 75.5731 179.178 -65.7415 726.794 73.1119 237.257 116.45 -913.161 PRESSAVG: 1421700 821.721 79.0899 62.2743 79.0899 339.227 -29.5845 30.1656 -35.3119 -1066.08 GPRESSAVG: 1421700 814.313 93.4712 67.2263 82.635 334.993 -14.7187 39.517 -35.5855 -1070.96 ENERGY: 1421700 6312.5053 12186.0823 5054.8797 253.0871 -113575.3394 1545.8532 3.9517 0.0000 35168.0768 -53050.9033 308.1208 -88218.9801 -52863.0071 308.4479 -11900.8797 263.0029 455987.3454 31.6215 26.1143 SMD 1421800 -21.0174 -8.24585 -7.43572 0 0 -97.5678 PRESSURE: 1421800 -11177 340.072 3.62499 340.072 -11620 -85.4093 -23.79 -84.8321 -13162.7 GPRESSURE: 1421800 856.081 210.347 40.4127 344.995 643.595 -57.7591 -54.2347 -159.597 -928.141 PRESSAVG: 1421800 604.181 77.2057 96.0717 77.2057 369.844 39.2084 70.0863 38.4639 -1034.08 GPRESSAVG: 1421800 605.291 71.0858 93.8775 72.8538 369.71 29.4673 70.5408 43.0192 -1027.27 ENERGY: 1421800 6375.1862 12175.5570 5106.6231 247.8814 -113359.9854 1342.9426 2.5912 0.0000 35189.1639 -52920.0400 308.3056 -88109.2038 -52737.7027 309.0580 -11986.5731 190.5115 456435.6559 -20.0180 -17.4236 SMD 1421900 -21.2526 -8.79827 -7.74616 0 0 -76.0686 PRESSURE: 1421900 -11186.5 -38.7047 197.318 -38.7047 -11832.6 214.984 157.97 202.055 -13289.4 GPRESSURE: 1421900 759.218 232.991 118.304 339.79 201.681 42.6092 115.452 65.9121 -1074.8 PRESSAVG: 1421900 683.735 19.0113 105.239 19.0113 398.35 11.7924 71.3528 9.91037 -1068.31 GPRESSAVG: 1421900 690.288 7.92432 99.7005 25.0162 397.28 15.1688 68.4101 0.504759 -1060.85 ENERGY: 1421900 6396.3402 12267.7917 5095.6434 234.0033 -113494.4777 1276.9418 3.9768 0.0000 35205.3753 -53014.4051 308.4476 -88219.7804 -52831.3131 309.2328 -12102.8083 -37.9670 455881.0454 4.5910 8.9062 SMD 1422000 -21.6962 -8.91824 -7.52777 0 0 -91.3117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1422000 -12039.8 55.5972 80.9672 55.5972 -11739.2 554.668 51.4645 543.997 -12880.5 GPRESSURE: 1422000 545.153 170.177 39.3656 -0.454442 410.037 623.558 15.323 374.654 -838.323 PRESSAVG: 1422000 629.001 52.6545 5.82049 52.6545 466.229 -33.1592 -28.7273 -45.6783 -1016.68 GPRESSAVG: 1422000 635.172 63.7854 12.5877 48.9175 467.725 -31.4341 -7.77555 -42.0937 -1032.14 TIMING: 1422000 CPU: 33080.5, 0.0233877/step Wall: 33080.5, 0.0233877/step, 29.7413 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1422000 6496.0955 12218.2533 5078.7663 238.4455 -113237.1225 1104.7416 2.9578 0.0000 35034.7131 -53063.1495 306.9524 -88097.8626 -52884.3989 309.4454 -12219.8337 38.9556 455282.1815 26.1828 23.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1422000 WRITING COORDINATES TO DCD FILE AT STEP 1422000 WRITING COORDINATES TO RESTART FILE AT STEP 1422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1422000 FINISHED WRITING RESTART VELOCITIES SMD 1422100 -22.1402 -8.63312 -7.66315 0 0 -81.9749 PRESSURE: 1422100 -11897.9 -27.5466 250.771 -27.5466 -11262.8 -174.755 234.72 -177.218 -13589.7 GPRESSURE: 1422100 792.841 10.9703 141.504 -82.2226 846.997 -6.57854 171.84 88.103 -1051.33 PRESSAVG: 1422100 560.132 82.4841 66.3274 82.4841 453.147 136.494 42.3918 126.794 -1004.94 GPRESSAVG: 1422100 553.252 76.5958 61.3568 87.2956 448.981 131.525 26.6961 127.73 -999.907 ENERGY: 1422100 6395.1302 12381.9047 5091.2029 241.1187 -113445.4298 1397.2688 1.0998 0.0000 34749.8357 -53187.8690 304.4564 -87937.7047 -53005.4123 307.7524 -12250.1468 196.1712 456018.7471 2.7810 0.7751 SMD 1422200 -21.8795 -8.39194 -7.66091 0 0 -82.1998 PRESSURE: 1422200 -11332.9 324.624 -240.809 324.624 -11761.3 -76.707 -258.925 -77.586 -12670.7 GPRESSURE: 1422200 1081.01 145.78 -165.814 177.534 625.435 -82.1964 -194.736 150.821 -606.282 PRESSAVG: 1422200 578.774 66.3588 51.6893 66.3588 541.369 4.88157 35.6722 5.30486 -1191.17 GPRESSAVG: 1422200 576.869 61.538 57.4043 71.3667 536.726 2.30875 33.9156 10.7911 -1192.95 ENERGY: 1422200 6400.1410 12294.2925 5034.6963 247.2983 -113759.9690 1624.2853 1.2604 0.0000 34942.6190 -53215.3762 306.1455 -88157.9952 -53030.8441 308.1490 -11921.6445 366.7218 455527.4855 -23.6745 -26.4527 SMD 1422300 -21.6208 -8.22176 -7.78929 0 0 -73.3495 PRESSURE: 1422300 -11638.1 -174.366 -116.056 -174.366 -11926.7 92.196 -127.801 93.8357 -13891.3 GPRESSURE: 1422300 520.095 -239.505 88.0722 -167.356 78.2973 301.773 39.5699 228.751 -1663.39 PRESSAVG: 1422300 615.673 33.8599 -52.6164 33.8599 590.767 94.0642 -65.9267 95.601 -1181.89 GPRESSAVG: 1422300 609.801 40.9899 -50.8253 32.1812 592.802 97.0266 -66.7075 90.0623 -1176.86 ENERGY: 1422300 6408.4225 12189.6828 5051.5771 269.9527 -113519.3004 1170.0731 3.1783 0.0000 35216.3420 -53210.0720 308.5437 -88426.4140 -53010.5257 308.7736 -12485.3542 -354.9999 455960.8001 8.1830 8.5801 SMD 1422400 -21.2608 -8.6815 -8.14564 0 0 -48.66 PRESSURE: 1422400 -11065.2 295.952 -295.559 295.952 -11227.4 -56.3611 -301.397 -63.5904 -13541.9 GPRESSURE: 1422400 711.122 252.783 -129.827 314.285 674.1 207.663 -66.8907 -74.1615 -1340.96 PRESSAVG: 1422400 678.58 141.383 45.9353 141.383 529.822 117.647 35.8201 115.719 -1142.72 GPRESSAVG: 1422400 689.074 140.873 44.8389 128.183 520.073 111.835 40.4399 123.472 -1144.95 ENERGY: 1422400 6387.1062 12222.0854 5018.6187 249.4075 -113487.1791 1154.4151 1.9179 0.0000 35241.9423 -53211.6863 308.7680 -88453.6285 -53025.8892 308.7470 -11944.8457 14.7538 457112.9610 21.8953 21.4007 SMD 1422500 -21.1146 -8.49088 -8.24357 0 0 -41.9256 PRESSURE: 1422500 -11283.8 449.307 -250.829 449.307 -11105.3 233.918 -266.84 226.38 -12954.8 GPRESSURE: 1422500 804.26 178.85 88.3317 245.895 617.025 67.0918 83.7125 -11.3531 -1074 PRESSAVG: 1422500 641.379 53.1032 78.7661 53.1032 572.213 62.6047 65.8574 52.0839 -1204.58 GPRESSAVG: 1422500 649.185 52.255 79.1328 54.6104 574.557 65.7085 63.9687 42.2074 -1201.13 ENERGY: 1422500 6372.3889 12167.8589 4988.6022 242.6761 -113491.2375 1440.3172 2.5948 0.0000 35077.7636 -53199.0359 307.3295 -88276.7995 -53010.1598 308.2439 -11781.2844 115.7599 456718.8364 3.0044 7.5378 SMD 1422600 -21.1684 -8.35749 -7.65006 0 0 -83.2315 PRESSURE: 1422600 -11763.5 24.3848 -124.32 24.3848 -11515.5 252.274 -136.838 247.421 -13063.1 GPRESSURE: 1422600 642.605 80.9109 139.556 113.084 297.59 66.9707 187.756 177.96 -1273.16 PRESSAVG: 1422600 767.608 54.0104 104.091 54.0104 416.633 -14.6559 89.9951 -19.3522 -1181.94 GPRESSAVG: 1422600 766.324 54.9102 100.536 41.6624 426.262 -17.3411 100.221 -8.61374 -1173.36 ENERGY: 1422600 6343.8744 12147.8892 4970.5465 264.6237 -113207.9795 1127.1310 3.6926 0.0000 35156.9123 -53193.3098 308.0230 -88350.2221 -53002.5995 307.8868 -12114.0143 -110.9885 456717.9854 0.7669 6.4085 SMD 1422700 -21.093 -8.12834 -7.66358 0 0 -82.362 PRESSURE: 1422700 -12350.6 -74.0615 -257.442 -74.0615 -11425.2 -25.0077 -259.768 -26.1877 -13125.7 GPRESSURE: 1422700 302.912 19.3437 -228.892 -142.618 715.604 95.2036 -19.3912 -117.472 -1144.22 PRESSAVG: 1422700 741.644 34.8844 63.9625 34.8844 392.221 13.2426 55.6386 9.02139 -1134.84 GPRESSAVG: 1422700 741.253 36.8084 63.9422 52.067 397.113 2.49424 41.8011 11.3034 -1141.95 ENERGY: 1422700 6292.9288 12316.0010 5007.2658 258.0301 -113368.5188 1292.1536 2.8159 0.0000 35123.0569 -53076.2666 307.7264 -88199.3235 -52890.8534 308.2162 -12300.5031 -41.9008 457130.8349 -0.3248 -1.1933 SMD 1422800 -21.0485 -7.97294 -7.55441 0 0 -90.0163 PRESSURE: 1422800 -12490 21.2416 -79.7452 21.2416 -12988.1 -87.7526 -84.7077 -85.7755 -13593.5 GPRESSURE: 1422800 245.193 -54.249 -136.766 -3.8374 -180.001 76.7446 -14.2883 6.44718 -1536.38 PRESSAVG: 1422800 621.209 35.5316 -3.11416 35.5316 426.532 -4.39504 -4.19245 -2.63682 -1036.84 GPRESSAVG: 1422800 612.726 26.9088 -2.78441 40.6613 427.479 11.6616 2.54976 -7.78454 -1040.82 ENERGY: 1422800 6467.7824 12237.3584 5034.8411 249.8812 -113435.8475 1188.7211 2.1724 0.0000 35110.6618 -53144.4291 307.6178 -88255.0909 -52954.9527 308.4109 -13023.8504 -490.3967 457345.2545 3.6350 -0.2046 SMD 1422900 -21.1554 -8.20721 -7.48585 0 0 -94.849 PRESSURE: 1422900 -11468.9 -207.737 -57.8641 -207.737 -11753.8 -178.564 -60.3174 -174.342 -13249.9 GPRESSURE: 1422900 799.762 -92.7161 -83.0477 -197.249 817.388 -33.6337 41.6985 -108.977 -948.756 PRESSAVG: 1422900 534.74 20.7866 75.2778 20.7866 579.036 3.05053 69.4454 7.48927 -1081.3 GPRESSAVG: 1422900 537.772 22.911 70.9909 15.7749 566.926 8.77783 69.1388 2.48218 -1080.28 ENERGY: 1422900 6327.0080 12227.3491 5023.7601 254.8520 -113310.6236 1288.6766 1.2008 0.0000 35051.8086 -53135.9684 307.1021 -88187.7769 -52943.0982 307.8848 -12157.5450 222.7979 456563.0258 10.8253 8.1390 SMD 1423000 -21.0831 -8.50982 -7.43463 0 0 -98.4773 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1423000 -11887.8 117.25 254.083 117.25 -11689.7 -310.41 252.41 -303.134 -13160 GPRESSURE: 1423000 371.755 196.932 19.2537 87.7093 550.205 -89.251 192.476 -227.753 -801.762 PRESSAVG: 1423000 553.267 -94.0816 19.9661 -94.0816 477.502 -13.2485 18.9164 -8.44179 -1147.47 GPRESSAVG: 1423000 549.552 -84.941 27.5794 -87.4416 481.478 -19.0395 14.7588 -6.25626 -1153.59 TIMING: 1423000 CPU: 33103.9, 0.0233478/step Wall: 33103.9, 0.0233478/step, 29.6841 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1423000 6327.3277 12223.5369 5042.6722 249.0557 -113254.2995 1224.4588 2.0387 0.0000 35055.8931 -53129.3166 307.1379 -88185.2096 -52939.1066 307.3442 -12245.8259 40.0658 456277.8887 -38.9005 -40.8527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1423000 WRITING COORDINATES TO DCD FILE AT STEP 1423000 WRITING COORDINATES TO RESTART FILE AT STEP 1423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1423000 FINISHED WRITING RESTART VELOCITIES SMD 1423100 -20.8409 -9.1683 -7.54164 0 0 -91.1118 PRESSURE: 1423100 -11795 -377.295 -3.5851 -377.295 -12096.8 62.5366 0.540426 64.9179 -13987.2 GPRESSURE: 1423100 224.701 -268.144 -125.243 -131.263 -28.6376 271.357 58.1366 216.067 -1709.39 PRESSAVG: 1423100 605.029 -36.2344 90.7184 -36.2344 533.401 -25.1279 90.5706 -19.6277 -1119.05 GPRESSAVG: 1423100 610.583 -39.7148 90.0305 -38.687 526.733 -27.1551 91.7828 -17.5864 -1113.49 ENERGY: 1423100 6412.6827 12226.5103 5055.6235 246.4865 -113103.8101 946.9474 1.6075 0.0000 35066.1082 -53147.8440 307.2274 -88213.9522 -52956.4251 308.0005 -12626.3430 -504.4411 456884.8265 6.4603 7.9405 SMD 1423200 -21.0068 -8.87265 -7.97071 0 0 -61.3699 PRESSURE: 1423200 -11135.4 -429.697 175.263 -429.697 -11319.4 93.0259 172.926 87.4314 -13205.4 GPRESSURE: 1423200 697.968 -170.817 179.979 -111.727 621.636 278.564 66.5483 11.6901 -1104.88 PRESSAVG: 1423200 609.728 -17.6886 126.995 -17.6886 519.401 74.1477 129.069 73.5357 -1079.4 GPRESSAVG: 1423200 609.171 -13.7188 120.146 -15.832 527.079 79.1424 125.027 64.1803 -1077.87 ENERGY: 1423200 6256.3599 12239.5928 5003.1218 261.8087 -113230.7344 1131.9553 1.0899 0.0000 35230.0236 -53106.7826 308.6636 -88336.8061 -52919.3094 308.2939 -11886.7218 71.5750 455074.9085 16.5776 19.4592 SMD 1423300 -21.2467 -8.57405 -8.20228 0 0 -45.35 PRESSURE: 1423300 -11121.4 20.8882 -140.553 20.8882 -11582.5 -56.6453 -150.887 -59.5903 -13352.5 GPRESSURE: 1423300 886.664 88.8749 -66.6206 95.7564 530.877 -12.6844 62.235 107.847 -1202.64 PRESSAVG: 1423300 638.712 -70.3565 86.8591 -70.3565 552.97 -0.9292 78.0654 -4.34121 -1263.03 GPRESSAVG: 1423300 644.588 -72.6804 97.422 -75.4691 560.413 -7.00071 80.5804 3.39094 -1261.71 ENERGY: 1423300 6384.9582 12240.9547 5033.6290 236.2301 -113373.2053 1186.5557 1.2225 0.0000 35178.9683 -53110.6868 308.2162 -88289.6551 -52931.5533 308.8360 -12018.8189 71.6347 454930.1624 -23.7813 -18.9024 SMD 1423400 -21.248 -8.1098 -8.44151 0 0 -28.7982 PRESSURE: 1423400 -11567.2 -283.299 9.57922 -283.299 -11682.9 -385.639 -16.4209 -382.304 -13266.4 GPRESSURE: 1423400 585.645 -144.866 72.0739 -108.88 594.51 -160.262 -33.1536 -317.011 -1139.79 PRESSAVG: 1423400 689.843 67.0266 44.8195 67.0266 514.855 -28.298 27.6893 -28.9987 -1213.63 GPRESSAVG: 1423400 685.761 63.0947 51.0866 76.0597 513.288 -26.9628 32.8515 -28.1815 -1216.83 ENERGY: 1423400 6331.3978 12225.5466 5030.3969 241.5788 -113530.9531 1253.0671 3.0395 0.0000 35251.6037 -53194.3225 308.8526 -88445.9262 -53010.2613 308.7188 -12172.1566 13.4558 455574.3602 -2.9782 -5.9261 SMD 1423500 -21.2154 -7.95685 -8.3255 0 0 -36.9282 PRESSURE: 1423500 -11282.6 52.6259 175.883 52.6259 -11959.5 -17.4857 163.259 -25.0321 -13835.7 GPRESSURE: 1423500 987.836 150.828 136.648 227.429 594.042 59.2238 88.3931 -54.0922 -1350.44 PRESSAVG: 1423500 713.422 73.9842 50.2778 73.9842 541.963 -177.143 30.6088 -178.23 -1277.12 GPRESSAVG: 1423500 705.843 75.6833 36.0149 58.465 542.562 -176.335 27.3925 -178.749 -1280.27 ENERGY: 1423500 6358.6580 12202.2848 5026.7446 232.1069 -113406.8371 1283.1086 3.6171 0.0000 35087.3047 -53213.0124 307.4131 -88300.3171 -53032.7814 308.2947 -12359.2875 77.1476 455832.5373 -7.2436 -10.6224 SMD 1423600 -21.3539 -8.06025 -7.99612 0 0 -59.8826 PRESSURE: 1423600 -11521.2 -280.074 186.889 -280.074 -11894.2 -465.76 172.74 -476.569 -13086.9 GPRESSURE: 1423600 912.3 -103.832 140.376 -212.478 544.581 -265.937 286.879 -398.077 -1075.57 PRESSAVG: 1423600 691.66 78.2144 84.3288 78.2144 554.086 -50.4163 70.8288 -60.8438 -1199.71 GPRESSAVG: 1423600 694.271 82.8997 85.9763 83.3336 551.312 -48.5891 63.7634 -64.3092 -1201.02 ENERGY: 1423600 6481.5611 12255.9691 5043.5976 242.7204 -113298.6389 1129.7776 2.2061 0.0000 35091.8645 -53050.9426 307.4531 -88142.8071 -52873.8560 308.3912 -12167.4608 127.1048 456480.8057 15.3446 14.8551 SMD 1423700 -21.1127 -8.58803 -7.59572 0 0 -87.7717 PRESSURE: 1423700 -12006.4 -230.023 -148.454 -230.023 -11571.5 -456.452 -162.4 -469.936 -13703.6 GPRESSURE: 1423700 404.683 220.72 -126.257 37.609 403.222 -185.252 -79.962 -192.582 -1406 PRESSAVG: 1423700 695.217 24.2294 44.5298 24.2294 467.396 -104.577 34.1563 -115.669 -1193.62 GPRESSAVG: 1423700 697.923 10.5072 42.3167 31.7732 459.244 -105.245 42.3277 -107.14 -1187.07 ENERGY: 1423700 6420.9871 12338.9318 5063.3042 256.7865 -113569.0541 1105.2411 1.6261 0.0000 35200.5446 -53181.6327 308.4053 -88382.1773 -52996.5248 308.2797 -12427.2042 -199.3663 456879.5270 -10.3351 -9.9666 SMD 1423800 -20.8331 -8.94082 -7.84341 0 0 -70.6318 PRESSURE: 1423800 -11496.2 -255.821 206.112 -255.821 -11493.2 -232.434 205.498 -246.863 -13550.1 GPRESSURE: 1423800 646.669 -2.91392 158.58 -88.8353 627.344 -168.456 205.52 -193.327 -1262.65 PRESSAVG: 1423800 669.493 -4.89064 -39.2731 -4.89064 477.803 -121.495 -45.6464 -133.607 -1139.79 GPRESSAVG: 1423800 664.033 6.0638 -29.699 -11.544 479.368 -115.601 -44.1442 -139.155 -1140.94 ENERGY: 1423800 6410.6857 12298.5984 5035.6310 256.3913 -113319.6239 1076.6245 1.2439 0.0000 35097.5876 -53142.8616 307.5032 -88240.4492 -52959.5229 309.4316 -12179.8499 3.7862 457354.5724 2.5003 0.8220 SMD 1423900 -21.0907 -8.89196 -8.06171 0 0 -55.5341 PRESSURE: 1423900 -11612.7 202.392 -197.251 202.392 -11607.1 -382.123 -192.775 -401.038 -12805.3 GPRESSURE: 1423900 553.789 270.789 -11.5697 240.434 699.753 -46.9565 66.8665 -199.451 -722.824 PRESSAVG: 1423900 570.153 39.6696 104.083 39.6696 452.18 -60.0493 107.44 -75.8801 -1069.54 GPRESSAVG: 1423900 572.235 35.6311 102.099 39.2905 459.357 -65.4137 100.248 -71.6801 -1071.43 ENERGY: 1423900 6525.0020 12139.6770 5037.3005 237.2486 -113927.7150 1517.2728 2.8208 0.0000 35255.0446 -53213.3487 308.8828 -88468.3933 -53029.3159 309.0946 -12008.3650 176.9058 454894.6538 -15.7341 -13.2790 SMD 1424000 -21.8693 -8.56987 -8.04989 0 0 -56.4247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1424000 -10567 229.875 -542.596 229.875 -11656.1 -561.307 -544.789 -577.257 -13509.1 GPRESSURE: 1424000 1119.89 -18.3842 -205.166 333.451 286.064 -427.756 -278.682 -311.859 -1745.15 PRESSAVG: 1424000 731.686 132.099 62.3666 132.099 455.625 -134.536 63.9025 -149.642 -1098.72 GPRESSAVG: 1424000 732.004 131.934 59.7521 127.843 454.424 -140.489 70.2183 -146.3 -1096.24 TIMING: 1424000 CPU: 33127.2, 0.023274/step Wall: 33127.2, 0.023274/step, 29.5838 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1424000 6442.8995 12336.7891 5063.6320 248.4434 -113484.8458 1332.2439 2.7377 0.0000 34853.0531 -53205.0472 305.3608 -88058.1002 -53023.2987 307.9230 -11910.7585 -113.0651 456512.2612 29.5287 30.0633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1424000 WRITING COORDINATES TO DCD FILE AT STEP 1424000 WRITING COORDINATES TO RESTART FILE AT STEP 1424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1424000 FINISHED WRITING RESTART VELOCITIES SMD 1424100 -21.3116 -7.9068 -9.15143 0 -0 20.0401 PRESSURE: 1424100 -11604.9 182.141 -10.7614 182.141 -11840.8 -403.212 -14.7807 -422.748 -13450 GPRESSURE: 1424100 735.059 136.478 -103.672 220.449 368.943 -191.574 75.6979 -317.517 -1394.7 PRESSAVG: 1424100 777.734 120.497 -17.8854 120.497 528.066 -6.12102 -22.3795 -27.648 -1310.68 GPRESSAVG: 1424100 782.524 123.602 -20.2887 129.264 526.191 -4.67134 -27.265 -37.5028 -1306.6 ENERGY: 1424100 6361.4267 12259.2507 4988.9519 254.1465 -113892.4741 1598.2633 2.0789 0.0000 35296.1912 -53132.1649 309.2433 -88428.3562 -52945.7040 309.3884 -12298.5499 -96.8994 455054.7703 -1.6266 0.7054 SMD 1424200 -21.3304 -7.73647 -9.1902 0 -0 22.6639 PRESSURE: 1424200 -11182.5 437.806 44.7671 437.806 -12095.3 -128.599 43.3435 -149.767 -13150.5 GPRESSURE: 1424200 1152.7 176.058 69.35 159.199 481.676 -313.42 1.73519 -217.213 -1153.54 PRESSAVG: 1424200 658.896 116.449 1.57311 116.449 472.829 24.5293 -1.84234 7.58462 -1176.18 GPRESSAVG: 1424200 660.242 117.208 9.73319 110.072 473.615 30.1147 -8.3559 15.2925 -1186.96 ENERGY: 1424200 6320.1316 12323.0824 5004.7083 252.8933 -113109.7415 1110.1557 1.7379 0.0000 35204.4450 -52892.5873 308.4395 -88097.0323 -52710.2846 309.6716 -12142.7465 160.2770 456364.6289 -14.8176 -17.7013 LDB: ============= START OF LOAD BALANCING ============== 33176.2 LDB: ============== END OF LOAD BALANCING =============== 33176.2 SMD 1424300 -21.9658 -7.59937 -9.10138 0 -0 16.4236 PRESSURE: 1424300 -11469.1 441.789 39.9073 441.789 -12183.2 -365.721 20.8304 -375.095 -13746.7 GPRESSURE: 1424300 537.603 325.157 47.5518 390.912 253.599 -220.193 54.5964 -280.38 -1457.68 PRESSAVG: 1424300 737.288 78.0215 -2.53587 78.0215 473.621 -75.9857 -12.2255 -90.4496 -1235.48 GPRESSAVG: 1424300 737.342 64.721 -4.36219 69.5777 477.592 -78.795 -2.80658 -99.2027 -1238.26 ENERGY: 1424300 6441.2634 12240.7266 5042.1693 242.8955 -113358.6668 1220.9551 1.2339 0.0000 35337.3570 -52832.0660 309.6039 -88169.4230 -52634.9792 309.2200 -12466.3395 -222.1584 455702.1491 -8.1916 -7.7754 LDB: ============= START OF LOAD BALANCING ============== 33178.5 LDB: TIME 33178.5 LOAD: AVG 1.54134 MAX 1.58569 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26087 LDB: TIME 33178.5 LOAD: AVG 1.54134 MAX 1.58569 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26087 LDB: ============== END OF LOAD BALANCING =============== 33178.5 SMD 1424400 -21.371 -7.72499 -9.01688 0 -0 10.4829 PRESSURE: 1424400 -11658.7 127.41 -448.565 127.41 -11936.2 -292.052 -461.069 -301.727 -13464 GPRESSURE: 1424400 702.889 115.494 -231.076 264.033 230.027 -64.8966 -60.1055 -146.065 -1211.54 PRESSAVG: 1424400 691.428 -13.6437 10.3083 -13.6437 555.951 -81.4112 -9.65968 -93.0358 -1229.12 GPRESSAVG: 1424400 693.401 2.35299 9.41379 -3.66669 545.58 -84.4949 -15.9437 -80.9179 -1215.27 ENERGY: 1424400 6428.3239 12275.5329 4982.5786 253.8796 -113195.5391 982.4877 1.0568 0.0000 35432.1173 -52839.5624 310.4342 -88271.6797 -52649.4108 310.1604 -12352.9587 -92.8734 456103.2080 6.0870 7.9040 SMD 1424500 -21.1242 -7.85836 -8.5761 0 0 -20.2117 PRESSURE: 1424500 -11925 340.467 -153.585 340.467 -11079.7 34.1285 -161.734 18.8664 -13303.1 GPRESSURE: 1424500 679.674 289.148 -39.1966 176.874 1008.93 114.345 72.9023 31.1198 -899.762 PRESSAVG: 1424500 692.515 -3.78388 55.9667 -3.78388 458.456 -88.5156 43.0713 -102.248 -1099.84 GPRESSAVG: 1424500 689.453 -0.67366 61.3232 -4.20781 456.533 -78.1923 54.3504 -104.975 -1102.53 ENERGY: 1424500 6417.4313 12319.8213 5012.5069 238.7228 -113568.4031 1342.0320 1.6419 0.0000 35374.9390 -52861.3079 309.9332 -88236.2469 -52670.0024 309.9989 -12102.6137 262.9486 456025.5071 17.0453 14.4859 SMD 1424600 -21.2868 -7.89792 -8.12543 0 0 -51.5933 PRESSURE: 1424600 -11301.4 35.8178 148.169 35.8178 -11783.7 205.299 138.708 194.756 -14046.2 GPRESSURE: 1424600 904.4 -44.8799 72.4706 33.0515 305.368 157.153 103.757 152.378 -1475.8 PRESSAVG: 1424600 729.799 163.776 14.8937 163.776 540.258 -77.2603 9.25646 -90.6596 -1301.24 GPRESSAVG: 1424600 721.685 153.635 16.9138 155.227 541.08 -94.4126 1.19515 -98.3771 -1307.22 ENERGY: 1424600 6456.6792 12249.2294 5056.0886 235.2607 -113489.7058 1307.9353 1.6785 0.0000 35293.6987 -52889.1353 309.2214 -88182.8341 -52708.8465 309.9374 -12377.1105 -88.6771 455259.1576 -10.3927 -14.8179 SMD 1424700 -20.6809 -8.37788 -8.22976 0 0 -44.414 PRESSURE: 1424700 -11481.1 -10.2214 39.5791 -10.2214 -11564.2 -70.5735 34.6049 -82.0456 -14141.5 GPRESSURE: 1424700 567.233 -94.9415 -22.551 -131.546 440.85 -83.5556 204.693 -189.353 -1619.45 PRESSAVG: 1424700 823.502 11.2394 -29.161 11.2394 596.831 -119.453 -34.9912 -132.42 -1266.28 GPRESSAVG: 1424700 828.252 4.45737 -47.1424 25.4368 599.853 -120 -26.2297 -131.103 -1262.08 ENERGY: 1424700 6449.5984 12189.3045 5009.2551 259.4193 -113869.8171 1423.5585 0.8364 0.0000 35582.2952 -52955.5496 311.7499 -88537.8448 -52773.5895 310.3716 -12395.5848 -203.7890 455454.9805 51.3506 55.3422 SMD 1424800 -20.7973 -8.27347 -7.98831 0 0 -61.259 PRESSURE: 1424800 -11498.9 170.484 -112.507 170.484 -11574.5 242.135 -112.125 229.927 -13408.6 GPRESSURE: 1424800 656.932 144.842 -56.2881 98.4405 537.75 96.2655 -118.022 -98.1327 -1176.27 PRESSAVG: 1424800 770.413 27.0493 47.4872 27.0493 387.711 12.3435 45.0554 0.11268 -1235.83 GPRESSAVG: 1424800 777.939 42.8454 49.0957 22.6133 390.61 21.3241 40.8541 2.16984 -1237.57 ENERGY: 1424800 6440.0032 12324.8027 4986.1126 250.0868 -113560.6020 1406.3531 1.0685 0.0000 35228.1394 -52924.0358 308.6470 -88152.1752 -52741.2907 309.9813 -12160.6458 6.1369 456543.2522 -25.9035 -23.0068 SMD 1424900 -21.2751 -8.29926 -7.76328 0 0 -76.9635 PRESSURE: 1424900 -11225.8 -68.1956 -264.236 -68.1956 -11594.8 -134.951 -273.208 -133.2 -13305 GPRESSURE: 1424900 1003.56 25.4592 -174.624 -137.055 723.72 -32.2642 -293.651 -276.732 -1068.55 PRESSAVG: 1424900 657.626 119.22 66.6395 119.22 447.736 11.9827 62.872 5.48962 -1219.87 GPRESSAVG: 1424900 657.454 124.726 75.1583 116.877 447.223 6.84429 54.7912 -0.196599 -1219.56 ENERGY: 1424900 6399.4238 12282.7639 5008.5414 247.2884 -113570.8233 1379.5688 1.3451 0.0000 35229.6630 -53022.2291 308.6604 -88251.8921 -52836.9791 309.7920 -12041.8867 219.5759 456555.4084 -38.1691 -38.2947 SMD 1425000 -20.5097 -8.56004 -8.01217 0 0 -59.7401 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1425000 -11874.2 238.63 288.416 238.63 -12497.6 -321.818 266.211 -325.237 -13452.4 GPRESSURE: 1425000 494.698 138.021 285.27 244.828 194.491 -264.088 334.253 -470.208 -1581.55 PRESSAVG: 1425000 819.318 120.119 91.1063 120.119 442.776 -81.2186 73.2061 -79.6924 -1248.29 GPRESSAVG: 1425000 816.616 105.371 92.0622 115.896 436.739 -77.2913 73.1356 -76.7967 -1246.69 TIMING: 1425000 CPU: 33150.5, 0.0233237/step Wall: 33150.5, 0.0233237/step, 29.6405 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1425000 6435.1655 12214.3128 5043.5006 232.6790 -113441.4316 1306.5652 1.7607 0.0000 35204.2936 -53003.1543 308.4381 -88207.4479 -52818.2589 309.0868 -12608.0811 -297.4530 455692.9114 4.6003 2.2217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1425000 WRITING COORDINATES TO DCD FILE AT STEP 1425000 WRITING COORDINATES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART VELOCITIES SMD 1425100 -20.4158 -8.44523 -8.46124 0 0 -28.6085 PRESSURE: 1425100 -11177.8 -35.2851 -51.2903 -35.2851 -11663 -68.3435 -74.6833 -74.8537 -13822 GPRESSURE: 1425100 1112.27 70.4391 47.6774 289.067 616.82 -189.318 8.68724 -174.578 -1557.85 PRESSAVG: 1425100 848.595 67.1005 189.638 67.1005 432.569 -3.29584 166.313 -8.7749 -1191.01 GPRESSAVG: 1425100 847.432 67.0046 186.031 83.6666 438.613 -0.38049 170.01 -4.14933 -1195.24 ENERGY: 1425100 6459.2141 12229.9729 4977.1598 261.5598 -113776.2978 1362.5334 1.7595 0.0000 35456.1133 -53027.9849 310.6444 -88484.0982 -52841.4760 309.5586 -12220.9716 57.0794 455111.6679 30.0530 30.2670 SMD 1425200 -20.5835 -8.46932 -8.39818 0 0 -33.0596 PRESSURE: 1425200 -11824.6 -106.884 -6.56622 -106.884 -11840.8 142.627 -26.3079 138.159 -13471.4 GPRESSURE: 1425200 569.292 -99.5127 10.3975 105.052 249.632 123.058 51.4276 155.211 -1145.39 PRESSAVG: 1425200 739.622 131.576 107.259 131.576 556.891 144.995 86.7791 142.242 -1280.3 GPRESSAVG: 1425200 735.882 131.16 104.011 120.974 547.613 141.369 84.7688 134.834 -1274.84 ENERGY: 1425200 6447.7409 12146.3579 5030.1348 252.4176 -113332.8442 1043.4863 2.0964 0.0000 35333.1667 -53077.4435 309.5672 -88410.6102 -52894.8487 309.3506 -12378.9091 -108.8231 454885.7892 5.4039 2.8854 SMD 1425300 -21.2394 -8.80332 -8.22186 0 0 -45.3796 PRESSURE: 1425300 -11370.5 287.386 -28.5539 287.386 -11655.6 -133.836 -44.2745 -137.056 -13187.7 GPRESSURE: 1425300 860.459 89.8454 37.303 288.335 681.23 -200.44 -21.4999 -180.791 -1080.05 PRESSAVG: 1425300 738.701 48.1966 15.1177 48.1966 452.488 73.9407 -0.585075 68.2753 -1239.15 GPRESSAVG: 1425300 740.479 37.6471 20.5872 45.8529 460.16 73.6644 -2.50755 65.5703 -1248.98 ENERGY: 1425300 6402.9744 12256.6735 5010.2718 257.6894 -113699.6677 1423.8196 1.5386 0.0000 35266.0332 -53080.6673 308.9790 -88346.7004 -52899.2450 308.8389 -12071.2529 153.8810 454942.3735 -15.9854 -16.1136 SMD 1425400 -21.46 -8.6522 -7.88723 0 0 -68.6989 PRESSURE: 1425400 -11195.4 86.79 -30.3873 86.79 -10954.4 21.6861 -40.3586 13.68 -12908.3 GPRESSURE: 1425400 811.287 41.936 127.22 106.909 1166.83 -68.3496 79.634 11.7517 -1042.14 PRESSAVG: 1425400 688.647 51.8161 -27.673 51.8161 559.359 -32.0279 -41.9872 -37.3552 -1295.18 GPRESSAVG: 1425400 681.305 55.0063 -18.7447 56.6923 555.979 -25.5939 -43.5672 -39.0926 -1292.58 ENERGY: 1425400 6426.9914 12232.3287 4971.6212 250.6710 -113206.2475 1165.0275 0.7504 0.0000 35159.9059 -52998.9514 308.0492 -88158.8573 -52814.7725 309.6152 -11686.0495 311.9950 455079.3868 -15.7263 -18.4315 SMD 1425500 -21.0276 -8.55419 -8.17895 0 0 -48.5 PRESSURE: 1425500 -11699.2 -91.8318 -111.31 -91.8318 -11620.3 283.615 -125.924 279.904 -12900.6 GPRESSURE: 1425500 644.671 -63.5121 -66.5361 -244.72 486.118 138.623 -193.214 47.0578 -978.037 PRESSAVG: 1425500 555.021 143.678 29.4105 143.678 551.454 13.909 18.2184 7.55475 -1179.8 GPRESSAVG: 1425500 564.01 151.786 17.663 136.283 554.528 8.84222 29.0036 24.6 -1173.98 ENERGY: 1425500 6408.8163 12200.1790 5027.4056 246.9655 -113438.7932 1377.0061 1.1087 0.0000 35194.1906 -52983.1213 308.3496 -88177.3119 -52799.5071 308.7423 -12073.3576 50.9173 454610.7022 -24.4411 -18.4819 SMD 1425600 -21.019 -8.2463 -8.31321 0 0 -39.2412 PRESSURE: 1425600 -11402.4 246.322 129.009 246.322 -11415.6 60.1652 98.7905 45.0539 -13195.7 GPRESSURE: 1425600 909.182 108.639 88.2467 70.7233 691.107 -57.8175 -132.574 -88.2799 -1069 PRESSAVG: 1425600 653.526 46.2113 -42.0697 46.2113 519.811 -0.0810036 -58.6255 -11.4901 -1252.12 GPRESSAVG: 1425600 652.957 51.1676 -42.1027 48.6774 518.649 -3.9551 -72.3887 -21.9868 -1248.72 ENERGY: 1425600 6406.6578 12349.9083 5012.3131 222.5630 -113637.3501 1428.2352 2.9104 0.0000 35180.3175 -53034.4448 308.2281 -88214.7623 -52847.4382 309.5903 -12004.5576 177.0958 455197.8836 -26.2610 -25.7035 SMD 1425700 -21.4704 -8.25215 -8.29573 0 0 -40.5248 PRESSURE: 1425700 -11383.8 -45.8419 242.508 -45.8419 -11638 64.8605 226.75 56.6686 -13379.1 GPRESSURE: 1425700 706.949 -53.5865 -0.211867 34.9209 592.261 45.606 73.4985 142.107 -1394.35 PRESSAVG: 1425700 676.017 44.5288 -27.5541 44.5288 472.38 -4.72804 -50.5331 -14.8004 -1150.58 GPRESSAVG: 1425700 668.552 40.8938 -29.4287 48.6038 485.449 1.61653 -40.8735 -16.6975 -1157.14 ENERGY: 1425700 6423.0041 12182.6682 4957.2734 245.5329 -113248.2786 1282.8023 2.4181 0.0000 35073.8000 -53080.7794 307.2948 -88154.5795 -52901.7120 308.7010 -12133.5991 -31.7137 455649.0699 -0.7284 -1.0458 SMD 1425800 -21.6011 -8.23285 -8.48135 0 0 -27.6975 PRESSURE: 1425800 -11921 -102.549 21.7084 -102.549 -11645.9 -91.8845 -6.69969 -103.27 -13722.9 GPRESSURE: 1425800 340.124 94.644 37.5975 46.3555 466.162 13.9536 23.7478 7.33798 -1611.96 PRESSAVG: 1425800 554.612 46.2778 41.3956 46.2778 565.954 -15.2554 19.7821 -26.0922 -1184.84 GPRESSAVG: 1425800 556.148 54.8812 38.102 42.6728 562.648 -14.8182 24.4409 -27.8816 -1187.13 ENERGY: 1425800 6381.2140 12219.0386 5054.2618 257.0442 -113275.2649 1274.2313 2.9017 0.0000 35036.8371 -53049.7362 306.9710 -88086.5734 -52864.0680 308.8018 -12429.9624 -268.5571 455426.1392 -21.4246 -22.7788 SMD 1425900 -21.2032 -8.3752 -8.62339 0 0 -17.8986 PRESSURE: 1425900 -11145.8 566.695 -84.9701 566.695 -11613.5 -23.8061 -108.454 -35.2664 -13646.7 GPRESSURE: 1425900 1030.4 418.812 76.9165 490.765 723.063 124.143 -121.754 133.261 -1077.42 PRESSAVG: 1425900 614.329 102.644 -25.3798 102.644 627.689 58.5028 -50.3484 48.8134 -1219.1 GPRESSAVG: 1425900 613.878 89.7788 -21.5118 112.429 621.805 48.853 -53.2195 44.346 -1211.14 ENERGY: 1425900 6255.8381 12270.1134 5020.0441 230.3806 -113381.3170 1292.2959 1.7783 0.0000 35240.3386 -53070.5280 308.7539 -88310.8667 -52886.1174 308.5993 -12135.3507 225.3460 454936.5797 7.6391 8.1798 SMD 1426000 -21.1465 -8.15992 -8.29701 0 0 -40.6445 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1426000 -10987.5 291.684 -137.639 291.684 -10770.4 -33.6084 -151.689 -44.6894 -13156.8 GPRESSURE: 1426000 1227.3 417.511 15.046 248.304 1496.26 -10.5454 -65.7779 -60.1305 -832.484 PRESSAVG: 1426000 653.772 155.573 -91.0351 155.573 557.471 30.3932 -109.525 17.2009 -1273.66 GPRESSAVG: 1426000 652.102 157.801 -89.473 151.777 560.521 42.5875 -105.75 22.3057 -1266.24 TIMING: 1426000 CPU: 33173.7, 0.0232025/step Wall: 33173.7, 0.0232025/step, 29.4801 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1426000 6357.9415 12247.4026 5019.4097 233.5365 -113560.2982 1456.7387 1.2744 0.0000 35227.5289 -53016.4659 308.6417 -88243.9948 -52827.6041 308.9747 -11638.2102 630.3569 454752.6405 -20.8068 -17.8736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1426000 WRITING COORDINATES TO DCD FILE AT STEP 1426000 WRITING COORDINATES TO RESTART FILE AT STEP 1426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1426000 FINISHED WRITING RESTART VELOCITIES SMD 1426100 -20.9464 -8.29275 -7.96363 0 0 -63.8772 PRESSURE: 1426100 -11534.7 209.435 -141.574 209.435 -11596.2 -96.6115 -149.611 -107.202 -13626.4 GPRESSURE: 1426100 798.206 227.006 -143.912 197.045 647.151 -37.5084 -200.572 -61.4889 -1085.58 PRESSAVG: 1426100 605.293 122.241 -70.0229 122.241 627.836 -0.530086 -81.8301 -11.9031 -1238.61 GPRESSAVG: 1426100 611.402 120.239 -64.9876 118.138 629.13 -1.06731 -86.9439 -9.73222 -1251.98 ENERGY: 1426100 6514.9092 12200.9543 4996.1456 240.9276 -113145.5943 1080.9681 0.8894 0.0000 35019.2677 -53091.5323 306.8170 -88110.8000 -52908.3646 308.8106 -12252.4495 119.9262 456103.1807 -1.8274 -3.8166 SMD 1426200 -21.0366 -8.44605 -7.82104 0 0 -73.8532 PRESSURE: 1426200 -11458 -113.046 44.3152 -113.046 -11834.9 127.512 34.0686 125.398 -13984.1 GPRESSURE: 1426200 715.861 -59.786 -39.0105 116.631 332.89 202.705 123.213 92.4402 -1567.41 PRESSAVG: 1426200 677.584 145.694 -55.6753 145.694 568.139 -22.5642 -63.9905 -26.4093 -1176.83 GPRESSAVG: 1426200 674.791 154.413 -46.9845 137.851 555.988 -35.1715 -65.619 -23.4913 -1180.04 ENERGY: 1426200 6364.2660 12349.2534 4993.6247 257.4527 -113622.8594 1196.1965 0.9770 0.0000 35395.8528 -53065.2363 310.1164 -88461.0892 -52881.9868 308.6648 -12425.6610 -172.8874 455903.5171 22.9649 16.9131 SMD 1426300 -21.5047 -8.77868 -7.48088 0 0 -97.5568 PRESSURE: 1426300 -11457 -35.3938 -69.7323 -35.3938 -11779.1 187.685 -88.4851 184.365 -13658 GPRESSURE: 1426300 1000.39 -46.7603 133.599 129.041 355.717 103.437 79.3472 131.323 -1143.77 PRESSAVG: 1426300 746.532 71.4622 -57.8051 71.4622 461.408 41.5848 -74.3264 41.1392 -1214.34 GPRESSAVG: 1426300 749.635 55.1972 -72.2455 78.5675 459.236 45.337 -75.2452 37.4072 -1211.99 ENERGY: 1426300 6382.7979 12251.4465 5009.4452 256.1991 -113685.1509 1424.5463 2.6462 0.0000 35274.2650 -53083.8046 309.0512 -88358.0697 -52896.2985 309.6247 -12298.0112 70.7762 456138.9020 -2.1321 -1.0384 SMD 1426400 -20.9406 -8.76792 -7.78406 0 0 -76.5617 PRESSURE: 1426400 -11588.4 227.158 -133.429 227.158 -11765.2 49.3441 -151.098 36.3748 -13997.5 GPRESSURE: 1426400 739.542 48.4525 127.837 217.181 327.571 397.36 126.11 153.121 -1592.4 PRESSAVG: 1426400 842.821 91.8052 -113.662 91.8052 466.838 2.14363 -135.399 -8.99817 -1245.42 GPRESSAVG: 1426400 833.187 98.7629 -114.248 101.781 474.888 10.5617 -141.178 0.791271 -1249.19 ENERGY: 1426400 6426.8018 12321.6192 5039.0344 234.4336 -113443.2635 1242.8290 2.0509 0.0000 35080.9251 -53095.5696 307.3572 -88176.4946 -52909.4102 308.7362 -12450.3634 -175.0943 456439.2586 21.4140 19.6269 SMD 1426500 -21.1097 -8.35015 -7.64474 0 0 -86.3106 PRESSURE: 1426500 -11242.4 380.786 -385.392 380.786 -11231.9 -56.8166 -409.761 -66.106 -13412 GPRESSURE: 1426500 936.267 223.14 -173.515 215.223 656.434 161.537 -219.808 -41.1442 -1127.13 PRESSAVG: 1426500 789.285 87.8999 -88.7167 87.8999 489.416 34.2062 -110.975 23.0049 -1232.11 GPRESSAVG: 1426500 796.429 94.2231 -90.1018 77.8987 489.013 35.3279 -97.024 11.8978 -1234.73 ENERGY: 1426500 6442.9742 12135.5659 5052.0719 229.9447 -113497.3965 1304.4159 1.7314 0.0000 35254.9275 -53075.7651 308.8817 -88330.6926 -52885.1046 308.5683 -11962.1157 155.1903 455760.8239 15.5296 16.9037 SMD 1426600 -20.7302 -8.06904 -7.52594 0 0 -94.6345 PRESSURE: 1426600 -11684.6 184.391 109.973 184.391 -11104.6 -73.2467 93.8169 -88.6784 -13373.7 GPRESSURE: 1426600 715.414 165.99 221.275 196.736 469.922 27.2582 197.768 120.721 -1264.35 PRESSAVG: 1426600 715.328 133.216 -126.698 133.216 520.557 35.0839 -146.558 23.0662 -1255.67 GPRESSAVG: 1426600 720.434 124.736 -127.826 138.086 514.599 25.9675 -152.311 29.4886 -1251.84 ENERGY: 1426600 6476.1294 12308.6830 5020.4172 243.5823 -113481.7411 1245.7745 1.6313 0.0000 35137.8921 -53047.6314 307.8564 -88185.5235 -52860.5770 309.2196 -12054.3409 -26.3379 456307.1676 -6.5945 -5.6021 SMD 1426700 -20.4806 -8.01283 -8.32302 0 0 -39.3239 PRESSURE: 1426700 -11391.3 213.838 -158.021 213.838 -11585.5 17.2197 -174.233 4.31923 -13413.3 GPRESSURE: 1426700 837.315 208.052 55.6369 160.615 263.145 123.381 8.63691 132.463 -1164.39 PRESSAVG: 1426700 761.686 31.4685 29.363 31.4685 529.757 12.3316 10.8553 -1.04287 -1286.4 GPRESSAVG: 1426700 754.038 42.7478 18.5847 29.3294 534.09 16.8449 8.0172 -10.2854 -1278.56 ENERGY: 1426700 6373.2341 12257.9873 5060.0720 272.1023 -113633.2702 1248.5831 2.5104 0.0000 35369.9108 -53048.8701 309.8892 -88418.7809 -52855.3488 308.8180 -12130.0314 -21.3083 456580.0982 1.6797 3.1900 SMD 1426800 -20.5125 -8.84269 -8.37408 0 0 -35.8454 PRESSURE: 1426800 -11278.3 296.348 -239.439 296.348 -11596 34.3053 -265.219 24.4934 -13165.9 GPRESSURE: 1426800 962.424 328.81 -138.679 179.422 650.489 -85.4846 -89.6548 121.836 -1117.46 PRESSAVG: 1426800 774.08 212.968 -40.367 212.968 446.476 -24.5401 -62.1179 -35.4833 -1178.23 GPRESSAVG: 1426800 771.911 212.342 -33.0384 213.118 451.292 -27.1215 -59.4069 -25.1242 -1174.49 ENERGY: 1426800 6345.1052 12293.0851 5104.5358 267.3972 -113620.3002 1351.5486 3.7062 0.0000 35198.0248 -53056.8973 308.3832 -88254.9221 -52866.9661 308.3763 -12013.3794 165.1502 456157.2075 14.1089 16.2378 SMD 1426900 -20.5316 -9.2578 -8.19573 0 0 -48.3069 PRESSURE: 1426900 -11214.5 254.082 -279.431 254.082 -11967.1 -397.27 -301.677 -406.092 -13459.6 GPRESSURE: 1426900 649.291 334.22 -242.873 114.11 272.083 -199.139 -87.0068 -221.923 -1482.86 PRESSAVG: 1426900 664.879 39.6249 -19.3659 39.6249 472.074 -100.522 -42.635 -110.504 -1176.83 GPRESSAVG: 1426900 660.994 29.0633 -8.58892 40.6928 468.714 -104.614 -31.8704 -126.29 -1183.16 ENERGY: 1426900 6477.1428 12250.7292 5082.6633 241.1174 -113645.5582 1253.6357 2.5907 0.0000 35308.5738 -53029.1052 309.3518 -88337.6791 -52845.1214 309.1386 -12213.7198 -187.1606 456511.3839 -13.2911 -17.8158 SMD 1427000 -20.9686 -9.11519 -7.8175 0 0 -74.6551 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1427000 -11093.3 -12.1471 -428.739 -12.1471 -11355.1 -190.902 -450.373 -197.437 -13253.3 GPRESSURE: 1427000 1014.72 12.5984 -161.498 -93.1513 675.199 -252.172 -189.835 110.155 -1055.01 PRESSAVG: 1427000 613.021 50.8655 -46.9197 50.8655 554.648 -69.3231 -68.911 -77.8287 -1169.66 GPRESSAVG: 1427000 618.038 57.531 -50.5736 44.6885 557.08 -70.0282 -77.2312 -62.3648 -1170.2 TIMING: 1427000 CPU: 33197, 0.0233516/step Wall: 33197, 0.0233516/step, 29.663 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1427000 6450.9786 12312.1481 5073.3217 246.7610 -113767.0269 1469.8846 2.9013 0.0000 35189.7194 -53021.3121 308.3104 -88211.0315 -52835.0934 309.1871 -11900.5564 211.6338 455873.4451 -0.6636 1.6388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1427000 WRITING COORDINATES TO DCD FILE AT STEP 1427000 WRITING COORDINATES TO RESTART FILE AT STEP 1427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1427000 FINISHED WRITING RESTART VELOCITIES SMD 1427100 -21.1851 -9.20168 -7.95805 0 0 -64.9596 PRESSURE: 1427100 -11830.3 278.762 -208.588 278.762 -11549.2 -212.093 -221.951 -219.526 -13507.5 GPRESSURE: 1427100 395.951 171.362 -29.7544 242.281 523.083 -49.5657 36.21 -38.0543 -1103.77 PRESSAVG: 1427100 677.049 181.002 -14.4883 181.002 584.174 -58.7118 -30.5644 -66.534 -1261.2 GPRESSAVG: 1427100 675.919 174.864 -12.936 184.534 576.103 -52.7344 -30.5337 -65.4062 -1246.11 ENERGY: 1427100 6492.5962 12270.9770 5033.7290 247.5575 -113524.8187 1190.0360 1.4063 0.0000 35250.0528 -53038.4640 308.8390 -88288.5167 -52852.2964 309.3321 -12295.6573 -61.5789 457002.7407 0.0078 1.9709 SMD 1427200 -21.1585 -8.93202 -8.23007 0 0 -46.1295 PRESSURE: 1427200 -11827.2 283.121 -226.866 283.121 -12033.9 -135.316 -237.974 -135.315 -13522.9 GPRESSURE: 1427200 292.053 335.064 -88.917 210.714 287.957 -10.2382 25.7803 -84.2109 -1258.81 PRESSAVG: 1427200 697.878 136.435 -126.734 136.435 493.533 -42.9474 -138.652 -49.4092 -1224.53 GPRESSAVG: 1427200 704.987 138.923 -124.634 139.429 500.374 -37.5461 -144.267 -49.2967 -1242.03 ENERGY: 1427200 6455.6586 12326.9422 5081.0295 269.4513 -113464.6177 1133.8395 1.3451 0.0000 35179.1725 -53017.1790 308.2180 -88196.3515 -52833.8217 309.6447 -12461.3316 -226.2673 455965.2822 -11.0407 -12.2229 SMD 1427300 -21.5806 -8.6977 -7.95718 0 0 -65.1588 PRESSURE: 1427300 -11227.3 49.1715 -102.533 49.1715 -11715.1 -106.477 -121.579 -111.616 -13448.6 GPRESSURE: 1427300 817.388 55.2027 -78.0446 -11.9516 438.535 -7.19351 -34.3753 205.631 -1131.41 PRESSAVG: 1427300 764.377 162.25 -59.664 162.25 436.915 56.9452 -74.5348 53.9064 -1202.62 GPRESSAVG: 1427300 761.057 163.991 -63.9968 165.169 437.498 57.1089 -67.9743 35.5175 -1201.28 ENERGY: 1427300 6369.0013 12164.5724 5127.7390 248.8062 -113525.3366 1233.9032 1.6709 0.0000 35207.9926 -53171.6509 308.4705 -88379.6436 -52986.6296 308.5608 -12130.3078 41.5052 455236.5957 -0.4423 -0.9068 SMD 1427400 -20.9591 -8.34092 -7.8374 0 0 -73.5503 PRESSURE: 1427400 -11565.1 172.81 262.47 172.81 -12208.2 -347.104 238.067 -341.239 -13317.3 GPRESSURE: 1427400 503.417 118.271 84.1325 168.95 120.987 -183.698 349.728 -96.0975 -1176.79 PRESSAVG: 1427400 708.073 140.818 -83.1986 140.818 531.644 58.255 -102.554 58.6562 -1217.72 GPRESSAVG: 1427400 711.283 143.218 -74.4953 141.201 531.288 50.4693 -108.075 70.5803 -1210.91 ENERGY: 1427400 6462.2708 12165.4497 5150.3996 238.9176 -113691.0560 1259.8441 1.7109 0.0000 35297.8406 -53114.6228 309.2577 -88412.4634 -52933.7150 308.7712 -12363.5181 -184.1277 454570.5608 7.3337 10.5543 SMD 1427500 -20.7344 -8.47972 -7.93815 0 0 -66.6202 PRESSURE: 1427500 -11682.9 39.9689 42.8011 39.9689 -12248.3 32.4485 29.4973 39.9802 -13581.3 GPRESSURE: 1427500 585.757 -106.486 170.691 -106.595 588.981 -6.93449 146.422 205.574 -1214.98 PRESSAVG: 1427500 687.7 173.328 72.1972 173.328 472.077 20.4084 56.4737 30.2375 -1172.62 GPRESSAVG: 1427500 690.978 178.274 68.7949 165.26 471.514 22.1412 61.4081 32.5361 -1174.07 ENERGY: 1427500 6364.1442 12143.8813 5104.0345 251.1786 -113527.5046 1230.4182 0.7209 0.0000 35279.5439 -53153.5830 309.0974 -88433.1269 -52965.5022 308.5171 -12504.1462 -13.4132 455419.2104 -4.2796 -3.8588 SMD 1427600 -20.5786 -8.50254 -7.4877 0 0 -97.9865 PRESSURE: 1427600 -11488.7 361.393 -133.746 361.393 -11949.5 -231.039 -146.238 -226.933 -13309 GPRESSURE: 1427600 723.546 293.907 -72.8748 126.138 463.515 -81.2973 -1.97387 -169.006 -1177.35 PRESSAVG: 1427600 675.355 109.625 34.6087 109.625 557.907 -32.9625 18.7661 -28.2616 -1199.23 GPRESSAVG: 1427600 665.216 100.593 37.1694 117.841 558.284 -34.9653 23.2622 -24.8892 -1208.4 ENERGY: 1427600 6480.4855 12177.6680 5054.5452 272.5855 -113724.6932 1333.6709 0.3761 0.0000 35225.5986 -53179.7633 308.6248 -88405.3619 -52995.5455 309.2014 -12249.0760 3.2366 455767.4523 11.3431 5.0334 SMD 1427700 -20.8494 -7.75981 -7.25656 0 0 -114.115 PRESSURE: 1427700 -10883.9 491.663 -82.0537 491.663 -11971.9 -133.867 -86.6025 -125.045 -13556.6 GPRESSURE: 1427700 916.482 335.434 -10.8813 160.823 211.709 -96.8158 -24.1915 24.9901 -1318.96 PRESSAVG: 1427700 812.373 148.125 -52.8674 148.125 322.851 -9.6562 -60.3344 -1.40953 -1209.32 GPRESSAVG: 1427700 821.306 153.877 -62.4554 143.11 309.083 -7.47597 -73.4733 -10.2016 -1199.71 ENERGY: 1427700 6370.2101 12411.4593 5026.7694 252.2613 -113654.1379 1255.5945 0.4191 0.0000 35192.5109 -53144.9133 308.3349 -88337.4242 -52958.0727 309.0678 -12137.4995 -63.5887 455470.5670 -24.6974 -23.1086 SMD 1427800 -20.3791 -8.10078 -7.40174 0 0 -104.097 PRESSURE: 1427800 -11687.4 180.405 -390.817 180.405 -12335.4 -11.5518 -396.952 -3.96538 -13561.6 GPRESSURE: 1427800 573.275 85.4206 -230.42 47.321 -118.765 117.158 -264.537 122.983 -1289.12 PRESSAVG: 1427800 818.426 170.82 -63.6725 170.82 339.422 85.6133 -66.1552 92.6897 -1136.63 GPRESSAVG: 1427800 815.751 167.591 -55.0082 161.087 349.287 84.684 -65.7791 102.383 -1137.67 ENERGY: 1427800 6428.3708 12214.0041 5076.6320 237.8776 -113515.6740 1384.1577 1.1069 0.0000 35071.8800 -53101.6450 307.2780 -88173.5250 -52915.7914 309.0473 -12528.1297 -278.2037 455676.3658 7.0717 9.1216 SMD 1427900 -19.8596 -8.39501 -7.61044 0 0 -89.6672 PRESSURE: 1427900 -11308.5 168.961 -498.26 168.961 -12071.3 34.2012 -506.754 32.0567 -13533.6 GPRESSURE: 1427900 646.297 126.743 -350.727 164.835 -24.4844 215.977 -221.843 145.683 -1390.64 PRESSAVG: 1427900 878.235 101.496 -78.4035 101.496 269.987 121.253 -85.2693 125.012 -1089 GPRESSAVG: 1427900 878.629 107.894 -85.2793 104.626 268.103 126.561 -67.7848 113.989 -1097.01 ENERGY: 1427900 6340.1430 12274.3342 5100.8048 267.5432 -113396.2817 1229.5992 0.7577 0.0000 35062.2031 -53120.8965 307.1932 -88183.0996 -52938.6846 308.7591 -12304.4540 -256.2761 456790.6371 19.7406 16.5748 SMD 1428000 -20.1604 -8.30862 -7.86398 0 0 -72.1205 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1428000 -10864.7 -0.814585 -152.985 -0.814585 -11325.1 -157.097 -171.509 -159.507 -12976 GPRESSURE: 1428000 967.992 124.974 -127.29 196.071 703.888 -46.3694 -209.495 -116.234 -1199.99 PRESSAVG: 1428000 840.449 101.053 -49.369 101.053 305.104 38.9195 -63.8518 33.6022 -1185.29 GPRESSAVG: 1428000 842.229 100.042 -43.7127 111.568 300.963 25.6761 -72.8969 35.9878 -1173.43 TIMING: 1428000 CPU: 33220.3, 0.0232599/step Wall: 33220.3, 0.0232599/step, 29.5401 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1428000 6395.5946 12202.9768 5061.4228 252.1272 -113916.6367 1622.2317 1.8343 0.0000 35319.1334 -53061.3159 309.4443 -88380.4493 -52871.3451 308.3400 -11721.9224 157.2968 456103.3342 -13.2444 -10.0803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1428000 WRITING COORDINATES TO DCD FILE AT STEP 1428000 WRITING COORDINATES TO RESTART FILE AT STEP 1428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1428000 FINISHED WRITING RESTART VELOCITIES SMD 1428100 -20.7158 -8.93622 -7.9372 0 0 -67.1028 PRESSURE: 1428100 -11684.1 -57.2365 56.2957 -57.2365 -11882.1 181.258 35.6246 177.696 -13061.9 GPRESSURE: 1428100 589.306 57.2121 -91.2395 9.08782 314.382 128.923 -79.4104 25.878 -1204.93 PRESSAVG: 1428100 683.103 83.6197 -71.0877 83.6197 382.94 103.27 -90.2197 99.8568 -1067 GPRESSAVG: 1428100 688.361 86.4668 -76.0371 74.8664 402.744 108.656 -91.1639 100.833 -1075.93 ENERGY: 1428100 6375.1062 12317.8248 5070.4076 241.7977 -113563.7126 1295.9366 2.2112 0.0000 35149.1318 -53111.2967 307.9548 -88260.4284 -52923.1740 309.0888 -12209.3793 -100.4127 456957.5355 -0.3204 5.0578 SMD 1428200 -21.4616 -8.87255 -7.98018 0 0 -64.1862 PRESSURE: 1428200 -11515.6 -640.659 -255.185 -640.659 -11826.5 191.854 -276.138 185.696 -13443.7 GPRESSURE: 1428200 753.678 -100.925 22.5076 -313.08 393.928 209.793 -206.804 -154.022 -1156.27 PRESSAVG: 1428200 790.364 59.8375 -119.826 59.8375 366.068 90.9777 -141.413 85.7591 -1163.21 GPRESSAVG: 1428200 790.609 52.9229 -120.313 68.1322 362.687 89.7176 -145.758 84.786 -1155.84 ENERGY: 1428200 6435.3631 12395.2465 5088.8521 249.5518 -113841.9148 1285.1660 2.3480 0.0000 35260.8117 -53124.5755 308.9333 -88385.3872 -52937.0382 309.2278 -12261.9575 -2.8885 455731.0612 -2.2600 -0.8494 LDB: ============= START OF LOAD BALANCING ============== 33269.3 LDB: ============== END OF LOAD BALANCING =============== 33269.3 SMD 1428300 -21.7615 -8.6799 -8.04919 0 0 -59.461 PRESSURE: 1428300 -11656.8 373.161 -93.0724 373.161 -11968 197.054 -110.756 190.835 -13877.6 GPRESSURE: 1428300 667.948 382.254 85.0086 279.727 289.106 116.912 -31.4235 113.279 -1501.2 PRESSAVG: 1428300 873.244 101.999 -123.227 101.999 458.159 44.6911 -145.917 39.8781 -1276.03 GPRESSAVG: 1428300 864.801 106.516 -119.213 107.868 443.454 55.7608 -146.163 40.6969 -1272.59 ENERGY: 1428300 6390.4040 12324.3750 5023.7518 229.5382 -113527.3748 1109.8070 1.5672 0.0000 35268.2888 -53179.6428 308.9988 -88447.9316 -52994.0375 310.1380 -12500.7950 -181.3823 456017.6384 18.4565 11.8886 LDB: ============= START OF LOAD BALANCING ============== 33271.6 LDB: TIME 33271.6 LOAD: AVG 1.54055 MAX 1.5949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25947 LDB: TIME 33271.6 LOAD: AVG 1.54055 MAX 1.5949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25947 LDB: ============== END OF LOAD BALANCING =============== 33271.6 SMD 1428400 -21.6392 -9.05423 -8.14933 0 0 -52.5727 PRESSURE: 1428400 -11923.1 1.38405 -12.0316 1.38405 -12426.7 131.626 -38.7932 121.46 -13342.5 GPRESSURE: 1428400 309.93 161.577 266.46 168.245 146.455 190.739 152.118 173.1 -1239.87 PRESSAVG: 1428400 756.117 172.41 -25.8999 172.41 255.172 97.3899 -50.3497 87.5103 -1131.82 GPRESSAVG: 1428400 750.352 167.442 -22.4481 163.505 262.321 106.33 -54.5694 86.0363 -1134.36 ENERGY: 1428400 6439.2997 12309.6674 5059.7019 257.2729 -113604.9627 1187.1039 3.1069 0.0000 35151.7658 -53197.0442 307.9779 -88348.8100 -53014.2626 308.7798 -12564.0862 -261.1617 455063.7565 -40.1767 -40.5623 SMD 1428500 -21.7872 -8.59739 -8.46885 0 0 -30.4424 PRESSURE: 1428500 -11993.9 112.016 -138.712 112.016 -11783.5 313.475 -167.211 309.586 -13716.1 GPRESSURE: 1428500 481.869 134.032 26.598 340.174 414.153 234.537 -87.9862 66.416 -1438.53 PRESSAVG: 1428500 710.846 178.417 -46.6331 178.417 258.422 167.952 -74.3237 162.047 -934.263 GPRESSAVG: 1428500 724.995 183.465 -47.2311 184.156 259.549 149.371 -65.1911 164.592 -939.532 ENERGY: 1428500 6456.9519 12367.5542 5012.7684 256.7824 -113667.4813 1160.1192 2.5318 0.0000 35260.9446 -53149.8288 308.9345 -88410.7734 -52960.4867 309.1549 -12497.8126 -180.8342 454710.5761 11.6683 15.0041 SMD 1428600 -21.6002 -8.43748 -8.56492 0 0 -23.8367 PRESSURE: 1428600 -11410.5 -28.6747 -94.6358 -28.6747 -12630.8 -128.469 -115.057 -134.992 -13363.1 GPRESSURE: 1428600 669.18 24.3799 -73.2363 -171.247 -36.1322 -91.7672 -1.66345 -109.489 -1141.67 PRESSAVG: 1428600 780.868 68.0348 165.033 68.0348 374.896 125.635 140.648 122.938 -1117.04 GPRESSAVG: 1428600 777.022 65.7826 160.261 69.0688 371.471 124.261 131.739 109.101 -1117.47 ENERGY: 1428600 6392.4501 12369.0345 5067.0158 262.3585 -113378.3131 964.4128 1.2520 0.0000 35178.4761 -53143.3133 308.2119 -88321.7894 -52951.1578 309.2131 -12468.1319 -169.5396 454477.8551 12.9090 10.3421 SMD 1428700 -20.9916 -8.89018 -8.73754 0 0 -11.9129 PRESSURE: 1428700 -11992.1 -9.37436 -72.1224 -9.37436 -11827.4 162.961 -86.2582 149.435 -12953.7 GPRESSURE: 1428700 359.577 -28.344 -145.344 -50.395 617.718 101.954 -219.072 111.195 -879.01 PRESSAVG: 1428700 616.857 48.1415 48.1137 48.1415 392.694 119.369 30.6402 108.609 -1063.11 GPRESSAVG: 1428700 618.988 49.1807 39.3143 44.1373 396.615 128.384 29.338 118.485 -1062.69 ENERGY: 1428700 6344.5939 12306.4853 5064.6771 260.2670 -113593.3300 1229.5856 1.3778 0.0000 35109.0626 -53277.2806 307.6038 -88386.3433 -53088.5755 308.5284 -12257.7401 32.7617 454453.2657 -17.8523 -15.6971 SMD 1428800 -21.0695 -8.68769 -8.13834 0 0 -53.6144 PRESSURE: 1428800 -11733.2 -127.888 -98.4086 -127.888 -11626.1 388.346 -109 371.479 -13550.6 GPRESSURE: 1428800 467.092 83.3626 -235.16 -100.455 919.332 132.523 -104.461 267.567 -1420.54 PRESSAVG: 1428800 622.063 95.1601 38.9126 95.1601 404.936 170.222 24.3706 157.455 -1051.19 GPRESSAVG: 1428800 622.608 93.5561 42.7678 94.0484 406.672 170.047 37.0231 156.217 -1049.19 ENERGY: 1428800 6391.7815 12242.9911 5031.1636 254.7312 -113521.4192 1037.5282 1.9727 0.0000 35148.6056 -53412.6453 307.9502 -88561.2508 -53221.7786 308.3576 -12303.2945 -11.3731 455438.6383 -8.0633 -6.6370 SMD 1428900 -21.1408 -9.09344 -8.21796 0 0 -48.1515 PRESSURE: 1428900 -12041.4 4.99862 39.4149 4.99862 -12017.4 457.629 30.3002 446.808 -13452.4 GPRESSURE: 1428900 383.226 172.906 1.21097 309.268 520.055 320.968 114.828 106.278 -970.695 PRESSAVG: 1428900 660.917 14.9681 47.745 14.9681 366.25 71.8246 39.4506 55.241 -1059.7 GPRESSAVG: 1428900 654.696 20.279 54.6902 11.5469 359.264 67.3456 31.598 52.1099 -1058.26 ENERGY: 1428900 6417.9108 12337.9264 5027.7888 249.1185 -113474.5673 1043.5847 1.6477 0.0000 35024.3433 -53372.2470 306.8615 -88396.5904 -53188.5353 307.5302 -12503.7091 -22.4713 454122.7610 -10.8445 -14.7677 SMD 1429000 -20.6434 -9.41082 -8.45927 0 0 -31.4554 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1429000 -11712.2 -69.2713 145.746 -69.2713 -12306.6 28.8463 126.322 20.5275 -13281.6 GPRESSURE: 1429000 724.617 223.193 -33.3146 230.796 338.336 101.483 36.246 21.7258 -920.84 PRESSAVG: 1429000 734.489 150.04 24.8548 150.04 439.309 89.0391 8.67113 78.9101 -1073.8 GPRESSAVG: 1429000 731.588 140.59 20.0133 143.863 441.362 80.0461 3.35968 92.9749 -1078.81 TIMING: 1429000 CPU: 33243.5, 0.0232212/step Wall: 33243.5, 0.0232212/step, 29.4845 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1429000 6455.5742 12335.9076 5028.1896 246.1597 -113931.8600 1299.3848 1.7297 0.0000 35188.0570 -53376.8573 308.2959 -88564.9144 -53192.2233 308.7318 -12433.4809 47.3710 453743.0484 33.3326 31.3811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1429000 WRITING COORDINATES TO DCD FILE AT STEP 1429000 WRITING COORDINATES TO RESTART FILE AT STEP 1429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1429000 FINISHED WRITING RESTART VELOCITIES SMD 1429100 -21.0588 -9.27866 -8.46514 0 0 -31.1167 PRESSURE: 1429100 -11961.1 -65.2041 -333.906 -65.2041 -12285.9 316.455 -365.23 313.035 -12952.5 GPRESSURE: 1429100 322.175 35.1559 16.1394 -23.9132 -36.6125 197.039 -189.509 70.7785 -1226.91 PRESSAVG: 1429100 599.658 34.9274 64.8031 34.9274 368.389 35.3294 35.3425 32.3726 -1019.5 GPRESSAVG: 1429100 606.061 43.2975 67.6524 45.0718 365.584 44.0805 40.3975 21.0719 -1023.01 ENERGY: 1429100 6428.8160 12257.3191 5026.7006 228.5850 -113419.9728 1093.5513 2.7648 0.0000 35037.9194 -53344.3165 306.9805 -88382.2360 -53151.1704 307.8551 -12399.8302 -313.7818 455112.4527 -17.1510 -17.1222 SMD 1429200 -21.1666 -8.61864 -8.6536 0 0 -18.0925 PRESSURE: 1429200 -12010.3 -212.701 -254.995 -212.701 -11738.4 218.941 -276.121 218.007 -12940.1 GPRESSURE: 1429200 334.336 -38.6439 -0.167343 -104.601 265.742 264.97 -195.856 297.53 -1149.05 PRESSAVG: 1429200 565.797 12.9783 -62.2004 12.9783 505.209 117.638 -85.9563 113.872 -1054.2 GPRESSAVG: 1429200 562.503 9.40703 -55.9091 7.07622 501.138 118.194 -87.3911 113.121 -1050.41 ENERGY: 1429200 6413.8868 12250.7616 5045.2791 250.6462 -113613.6737 1226.6227 1.4459 0.0000 35033.9037 -53391.1277 306.9453 -88425.0314 -53200.5248 307.5453 -12229.6278 -182.9898 456863.5929 5.6016 4.4094 SMD 1429300 -20.9004 -8.28613 -8.12477 0 0 -54.9046 PRESSURE: 1429300 -11118 -76.1089 -122.869 -76.1089 -11332.4 21.6471 -137.543 25.7923 -12349.1 GPRESSURE: 1429300 1076.73 -6.12433 19.3543 13.369 725.247 80.2376 -66.829 89.2503 -714.535 PRESSAVG: 1429300 731.051 -69.6984 -46.4165 -69.6984 335.061 100.2 -66.7055 98.1242 -1078.96 GPRESSAVG: 1429300 734.69 -63.6509 -47.6594 -65.5596 338.606 92.732 -63.0798 100.561 -1070.85 ENERGY: 1429300 6331.9965 12258.8869 4973.1329 255.9708 -114237.5820 1729.2288 1.5030 0.0000 35229.0587 -53457.8045 308.6551 -88686.8631 -53270.2515 307.9474 -11599.8096 362.4818 456381.4616 -4.2835 0.8163 SMD 1429400 -21.2015 -8.20151 -8.11421 0 0 -55.7075 PRESSURE: 1429400 -11311.3 -266.873 90.8142 -266.873 -11907.2 -119.165 75.9168 -104.781 -12616.5 GPRESSURE: 1429400 747.215 -208.775 -103.777 -62.2883 176.087 -350.265 218.308 -89.9365 -818.371 PRESSAVG: 1429400 602.97 -91.146 49.2196 -91.146 410.83 31.9792 31.2303 41.4986 -984.318 GPRESSAVG: 1429400 610.455 -93.7935 39.0779 -98.1734 417.891 41.6259 29.5088 28.9651 -988.135 ENERGY: 1429400 6364.3071 12247.9966 5018.6380 243.0062 -113675.4781 1237.8722 1.6744 0.0000 35094.8366 -53467.1468 307.4791 -88561.9835 -53276.9693 307.6433 -11945.0040 34.9771 456316.3628 9.8274 13.4038 SMD 1429500 -21.5757 -8.44038 -7.97989 0 0 -65.1091 PRESSURE: 1429500 -11579.6 -146.111 172.596 -146.111 -12268.9 101.024 152.045 108.11 -13477.8 GPRESSURE: 1429500 590.491 -115.835 251.035 -108.683 5.20533 -50.6721 1.21652 -79.7352 -1166.68 PRESSAVG: 1429500 801.807 -15.343 128.12 -15.343 387.391 174.364 108.572 185.083 -1143.6 GPRESSAVG: 1429500 797.317 -11.8839 140.511 -18.0303 384.976 170.748 106.8 195.136 -1139.54 ENERGY: 1429500 6500.1031 12191.7338 5044.9401 246.7940 -113763.4135 1280.5630 1.5398 0.0000 35045.3034 -53452.4364 307.0452 -88497.7398 -53266.7932 307.3278 -12442.0924 -190.3284 455725.7752 15.2005 14.2517 SMD 1429600 -21.1914 -8.43313 -7.93939 0 0 -67.9925 PRESSURE: 1429600 -11860.8 71.3514 184.431 71.3514 -12493.7 66.7229 169.761 71.7527 -13724.4 GPRESSURE: 1429600 674.747 142.8 -29.0107 141.464 51.2684 -245.491 65.6688 -35.8673 -1358.71 PRESSAVG: 1429600 849.756 28.2457 187.28 28.2457 272.159 147.941 167.676 156.397 -977.769 GPRESSAVG: 1429600 837.566 25.1558 168.061 35.0486 272.14 154.161 174.072 161.179 -976.247 ENERGY: 1429600 6392.2936 12164.4155 5032.4955 252.6031 -113591.0094 1286.4412 1.6222 0.0000 35049.8953 -53411.2428 307.0854 -88461.1381 -53225.5919 307.9256 -12692.9748 -210.8979 455418.2473 48.0486 44.4863 SMD 1429700 -21.3736 -8.15818 -8.68031 0 0 -16.5837 PRESSURE: 1429700 -11828.6 27.3988 320.155 27.3988 -12181.1 329.905 309.587 340.421 -13572.8 GPRESSURE: 1429700 664.315 118.45 406.364 39.7796 53.2973 152.637 204.675 361.641 -1261.46 PRESSAVG: 1429700 754.202 127.845 117.665 127.845 320.227 101.705 100.905 108.054 -1123.87 GPRESSAVG: 1429700 766.243 125.736 133.51 128.026 312.754 104.133 94.6979 115.59 -1132.11 ENERGY: 1429700 6488.8492 12474.2387 4979.5156 252.1897 -113625.8983 1236.0630 1.4346 0.0000 34789.6853 -53403.9222 304.8056 -88193.6076 -53213.6305 307.4774 -12527.4697 -181.2813 455354.3073 -16.4801 -17.7057 SMD 1429800 -21.8483 -8.32851 -9.5631 0 -0 44.6823 PRESSURE: 1429800 -11215.1 76.8526 18.5384 76.8526 -11518.7 128.53 8.49552 136.48 -12981.2 GPRESSURE: 1429800 820.137 111.074 172.869 166.505 618.769 9.71702 -103.303 122.236 -823.823 PRESSAVG: 1429800 733.674 -69.1726 148.291 -69.1726 233.6 154.948 138.636 161.693 -1030 GPRESSAVG: 1429800 723.075 -58.3521 143.057 -66.5705 239.467 144.908 143.748 156.853 -1027.22 ENERGY: 1429800 6360.2212 12320.9361 5045.7440 246.8439 -113726.9215 1255.5604 1.1997 0.0000 35078.8820 -53417.5341 307.3393 -88496.4161 -53230.2791 308.1591 -11905.0009 205.0272 454262.3477 -20.9084 -21.5606 SMD 1429900 -21.3752 -8.39201 -9.1066 0 -0 12.8954 PRESSURE: 1429900 -11061.2 -95.6716 152.46 -95.6716 -11804.7 141.269 150.423 135.583 -13457.6 GPRESSURE: 1429900 886.807 3.17937 28.3289 -151.637 380.377 167.586 291.18 148.844 -1281.33 PRESSAVG: 1429900 773.036 99.5339 195.711 99.5339 333.696 134.272 187.841 136.002 -1137.08 GPRESSAVG: 1429900 774.564 86.8867 194.413 102.435 333.158 136.205 174.972 134.198 -1140.66 ENERGY: 1429900 6277.6477 12098.4237 5075.5376 236.4865 -113567.8768 1302.6933 1.5365 0.0000 35144.7899 -53430.7616 307.9168 -88575.5515 -53231.5824 307.2172 -12107.8504 -4.7157 455172.3627 -10.1161 -10.9802 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1430000 -21.5691 -7.93759 -7.80071 0 0 -77.9059 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1430000 WRITING COORDINATES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1430000 -10804.5 -76.9355 220.862 -76.9355 -11218 43.4721 223.762 48.7195 -13560.8 GPRESSURE: 1430000 1108.16 -15.6514 255.811 49.579 873.035 168.972 170.571 138.158 -1452.91 PRESSAVG: 1430000 751.449 -33.7326 125.004 -33.7326 496.368 72.3227 129.494 74.9364 -1193.86 GPRESSAVG: 1430000 754.754 -32.5123 124.939 -32.7241 493.604 75.1158 135.844 73.7132 -1191.38 TIMING: 1430000 CPU: 33266.8, 0.0232387/step Wall: 33266.8, 0.0232387/step, 29.5002 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430000 6301.5045 12127.1887 5026.1527 265.0301 -113499.9504 1306.4973 0.9165 0.0000 35055.7592 -53416.9015 307.1368 -88472.6606 -53234.3176 306.6081 -11861.0911 176.0961 456251.8185 17.9856 18.9939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1430000 WRITING VELOCITIES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART VELOCITIES SMD 1430100 -21.3323 -8.75045 -7.63696 0 0 -89.353 PRESSURE: 1430100 -10925 45.5185 337.73 45.5185 -11694.5 -6.06961 326.04 -0.347391 -13046.4 GPRESSURE: 1430100 1192.09 231.075 423.383 188.347 525.762 -12.2831 382.634 152.77 -766.75 PRESSAVG: 1430100 833.194 -50.861 211.248 -50.861 395.864 87.8063 206.719 91.8374 -1184.15 GPRESSAVG: 1430100 835.214 -58.8875 221.384 -47.6424 394.145 96.941 209.688 91.6164 -1181.2 ENERGY: 1430100 6376.8422 12370.1217 5059.4908 243.1331 -113976.2321 1411.3022 1.4983 0.0000 35117.3060 -53396.5379 307.6760 -88513.8439 -53205.0953 307.7581 -11888.6198 317.0356 455196.5780 14.9709 16.0546 SMD 1430200 -20.9632 -9.15644 -7.99472 0 0 -64.5654 PRESSURE: 1430200 -11601.9 -311.826 178.425 -311.826 -12106.5 -101.1 167.889 -96.7063 -13429.9 GPRESSURE: 1430200 655.114 65.0895 296.7 33.8034 353.48 30.4896 277.252 98.9936 -1108.25 PRESSAVG: 1430200 800.785 -9.21846 130.136 -9.21846 290.783 46.0094 116.605 52.6878 -1041.8 GPRESSAVG: 1430200 796.258 1.1262 115.001 -10.9881 294.416 34.5901 118.698 49.4346 -1044.43 ENERGY: 1430200 6496.1231 12195.7435 5038.9697 242.0908 -113748.6616 1341.8251 0.4624 0.0000 35056.6636 -53376.7835 307.1447 -88433.4471 -53192.2957 308.2831 -12379.4348 -33.2194 454983.7510 16.5903 15.4142 SMD 1430300 -20.925 -8.45245 -7.85918 0 0 -74.0518 PRESSURE: 1430300 -10977.3 -424.452 -129.397 -424.452 -11841.4 -212.923 -130.712 -216.771 -13042 GPRESSURE: 1430300 928.766 -98.0109 -111.821 -122.901 532.912 -170.181 110.03 -24.2081 -1050.75 PRESSAVG: 1430300 761.833 -17.0518 99.8644 -17.0518 304.882 21.347 97.4436 22.8734 -1090.36 GPRESSAVG: 1430300 763.036 -17.0085 110.169 -28.6649 309.016 30.0671 87.8285 24.1946 -1097.47 ENERGY: 1430300 6338.8509 12222.3154 5032.6332 248.8685 -113790.4567 1302.3719 0.5044 0.0000 35185.3075 -53459.6050 308.2718 -88644.9125 -53264.1972 307.8895 -11953.5706 136.9751 455319.3285 -7.8812 -8.4733 SMD 1430400 -21.0433 -8.50671 -7.83206 0 0 -76.0059 PRESSURE: 1430400 -12150.9 -180.196 50.054 -180.196 -12124.9 147.229 51.1048 153.302 -13618.8 GPRESSURE: 1430400 -70.8901 105.19 251.247 -154.169 214.613 209.565 218.376 233.715 -1561.85 PRESSAVG: 1430400 644.976 5.77856 145.971 5.77856 399.179 -46.847 145.05 -47.4148 -1010.07 GPRESSAVG: 1430400 649.478 1.88364 146.737 11.6663 395.616 -45.0755 140.611 -49.5571 -1003.58 ENERGY: 1430400 6496.8817 12143.3396 4979.5872 249.1700 -113549.4845 1240.6819 0.6234 0.0000 34868.9708 -53570.2300 305.5002 -88439.2007 -53382.2049 307.9704 -12631.5484 -472.7084 456141.7619 11.3620 13.8366 SMD 1430500 -21.1326 -8.90631 -8.10469 0 0 -57.1336 PRESSURE: 1430500 -11544.1 148.473 178.749 148.473 -11756 -133.874 178.089 -127.264 -13143 GPRESSURE: 1430500 640.45 -61.1561 -23.3877 -47.4596 506.019 -236.754 27.0903 53.4051 -1093.73 PRESSAVG: 1430500 715.985 58.3469 73.1243 58.3469 455.021 22.1209 74.5462 30.9978 -1106.97 GPRESSAVG: 1430500 714.887 58.1528 66.3724 51.824 461.895 12.2557 81.973 32.5403 -1106.93 ENERGY: 1430500 6417.0900 12275.8789 4942.0861 231.9305 -113571.1823 1328.3622 0.1712 0.0000 34895.1424 -53480.5209 305.7295 -88375.6633 -53298.4172 307.9330 -12147.6773 17.5795 456549.4729 21.3457 23.2843 SMD 1430600 -21.266 -8.91556 -7.92012 0 0 -70.0267 PRESSURE: 1430600 -11435.6 283.387 193.568 283.387 -11801.9 -36.7725 175.557 -22.772 -13298.3 GPRESSURE: 1430600 890.773 71.1811 31.6337 -21.6739 594.124 20.2679 84.0182 -102.773 -1141.29 PRESSAVG: 1430600 765.675 -3.03658 119.906 -3.03658 345.98 56.9528 107.544 70.0128 -1140.14 GPRESSAVG: 1430600 761.223 -2.84555 119.415 -6.95345 343.936 56.1124 107.655 70.1331 -1136.13 ENERGY: 1430600 6406.0345 12171.5280 5048.2296 243.7171 -113639.5320 1263.4992 1.3647 0.0000 35036.2969 -53468.8619 306.9662 -88505.1588 -53281.6957 307.8093 -12178.6403 114.5347 456214.2255 -9.4959 -10.3241 SMD 1430700 -21.3441 -8.22651 -7.87511 0 0 -73.2235 PRESSURE: 1430700 -11192 113.974 115.819 113.974 -12080.1 -75.702 91.6859 -55.0637 -13086.5 GPRESSURE: 1430700 836.052 320.561 -132.384 117.445 316.684 -37.3819 -53.2881 172.035 -1125.93 PRESSAVG: 1430700 598.099 78.4185 67.6814 78.4185 460.847 51.5502 46.5314 67.611 -1030.23 GPRESSAVG: 1430700 611.837 81.5828 71.2879 87.3296 454.172 53.7361 52.4512 77.7075 -1041.27 ENERGY: 1430700 6368.8688 12248.1034 4992.3033 250.5564 -113746.6382 1303.1733 2.0564 0.0000 35172.9819 -53408.5946 308.1638 -88581.5765 -53223.5557 308.3628 -12119.5302 8.9345 455891.2952 9.5709 8.2448 SMD 1430800 -21.2276 -8.28453 -7.78201 0 0 -79.7612 PRESSURE: 1430800 -11103 14.0889 327.622 14.0889 -11663.1 178.405 306.188 196.501 -13541.3 GPRESSURE: 1430800 1100.79 131.578 170.888 137.595 677.925 280.966 48.602 357.242 -1174.12 PRESSAVG: 1430800 632.003 99.6225 96.2723 99.6225 406.39 97.771 70.6679 117.377 -1133.71 GPRESSAVG: 1430800 621.436 97.9093 111.391 103.801 406.205 104.958 68.1851 109.77 -1124.3 ENERGY: 1430800 6370.7720 12274.8892 5020.7363 263.5925 -113870.4591 1506.9621 1.9258 0.0000 34944.4797 -53487.1015 306.1618 -88431.5813 -53306.8367 308.4183 -12102.4745 201.5318 455433.8400 -31.7741 -32.2204 SMD 1430900 -21.1943 -8.25038 -7.58976 0 0 -93.188 PRESSURE: 1430900 -12088.5 26.9728 222.315 26.9728 -12333.1 -101.49 198.192 -84.6028 -13733.7 GPRESSURE: 1430900 410.031 7.456 99.3585 175.99 134.328 -34.9421 -4.75416 -52.218 -1330.05 PRESSAVG: 1430900 717.183 108.585 77.5534 108.585 353.94 37.3799 55.511 54.7673 -1017.67 GPRESSAVG: 1430900 718.96 109.082 60.5684 104.075 358.833 33.8019 57.365 55.7649 -1014.58 ENERGY: 1430900 6399.1160 12263.9282 5087.9513 244.0186 -113553.4373 1132.6075 1.9601 0.0000 35006.5670 -53417.2887 306.7058 -88423.8556 -53232.2465 307.1710 -12718.4539 -261.8982 456013.3368 17.8163 21.0721 SMD 1431000 -21.1351 -8.37148 -7.47853 0 0 -100.986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1431000 -12099 64.2642 76.8913 64.2642 -12175 -225.951 58.548 -214.358 -13359 GPRESSURE: 1431000 402.235 37.1539 186.289 138.761 270.278 -53.8185 245.804 -184.037 -1105.61 PRESSAVG: 1431000 702.375 109.079 102.529 109.079 412.149 40.1104 82.1595 53.8264 -1052.39 GPRESSAVG: 1431000 697.977 101.018 112.135 106.516 411.418 37.9751 79.2851 55.311 -1057.73 TIMING: 1431000 CPU: 33290, 0.0232771/step Wall: 33290, 0.0232771/step, 29.5425 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1431000 6416.2807 12269.1035 5068.2394 262.0612 -113801.3426 1335.0912 2.3837 0.0000 35018.6099 -53429.5730 306.8113 -88448.1828 -53240.5860 307.0969 -12544.3372 -144.3651 455925.5413 20.7103 17.2234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1431000 WRITING COORDINATES TO DCD FILE AT STEP 1431000 WRITING COORDINATES TO RESTART FILE AT STEP 1431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1431000 FINISHED WRITING RESTART VELOCITIES SMD 1431100 -21.0968 -8.67712 -7.79419 0 0 -79.1233 PRESSURE: 1431100 -10774.8 65.2017 324.658 65.2017 -11242.7 118.228 306.559 135.016 -13035.7 GPRESSURE: 1431100 1607.83 17.3846 166.138 319.993 1082.22 248.437 297.534 230.566 -575.39 PRESSAVG: 1431100 668.862 79.8857 35.367 79.8857 429.195 135.488 17.5463 150.27 -1102.6 GPRESSAVG: 1431100 670.436 84.8407 23.1316 82.5086 426.768 137.105 24.9848 143.457 -1100.19 ENERGY: 1431100 6318.5022 12229.7141 5043.9034 255.5623 -113889.3865 1691.2280 1.6523 0.0000 34985.3108 -53363.5134 306.5195 -88348.8242 -53181.5294 307.6657 -11684.3785 704.8861 454898.4653 -1.5160 -0.9960 SMD 1431200 -20.9618 -8.32451 -7.59249 0 0 -93.2065 PRESSURE: 1431200 -11799.4 -3.72661 -43.4887 -3.72661 -11916.7 251.477 -65.1505 269.668 -13406.9 GPRESSURE: 1431200 362.641 -5.03356 -46.6239 42.4014 421.511 220.733 81.7734 -11.0927 -1352.67 PRESSAVG: 1431200 609.675 76.9754 146.66 76.9754 395.719 144.805 126.002 160.469 -1070.56 GPRESSAVG: 1431200 611.054 82.2409 151.414 70.032 393.158 138.485 119.125 161.025 -1066.15 ENERGY: 1431200 6388.4497 12158.7012 5007.3989 249.7697 -113457.8286 1243.3639 2.6572 0.0000 35063.1503 -53344.3377 307.2015 -88407.4880 -53153.7380 307.7903 -12374.3571 -189.5049 455203.0223 -21.7209 -20.6445 SMD 1431300 -21.2395 -8.88013 -7.66672 0 0 -88.1187 PRESSURE: 1431300 -12010.1 -155.95 129.291 -155.95 -12061.9 41.5134 112.543 57.327 -12981.7 GPRESSURE: 1431300 258.219 37.4669 25.8025 55.8466 13.7961 133.179 102.503 -26.9247 -1077.19 PRESSAVG: 1431300 660.051 -5.40136 92.7025 -5.40136 399.866 11.5192 75.3638 26.3243 -1044.76 GPRESSAVG: 1431300 655.144 -13.8287 85.6069 15.0763 406.433 16.4943 85.2614 27.1449 -1048.98 ENERGY: 1431300 6462.9337 12200.6834 5065.2358 238.9814 -113657.7822 1144.2079 1.8972 0.0000 35253.7441 -53290.0984 308.8714 -88543.8426 -53097.0058 307.7080 -12351.2146 -268.3917 456363.5143 5.0530 4.1980 SMD 1431400 -20.7874 -8.81245 -7.47199 0 0 -101.718 PRESSURE: 1431400 -11614 -195.945 91.6943 -195.945 -12147.4 -62.3351 68.1612 -48.815 -12860.6 GPRESSURE: 1431400 699.736 145.111 -69.7676 -49.3651 293.615 -95.2095 -199.54 -146.644 -964.604 PRESSAVG: 1431400 648.801 67.6627 47.1219 67.6627 516.572 81.331 25.731 96.8539 -972.073 GPRESSAVG: 1431400 662.45 66.101 57.4933 57.4247 517.121 78.3334 9.10395 95.9232 -971.542 ENERGY: 1431400 6377.1972 12201.5321 5016.9491 244.5952 -113605.5798 1212.1682 2.5517 0.0000 35271.0687 -53279.5175 309.0232 -88550.5862 -53087.3184 309.2837 -12207.3454 9.5824 456028.2842 64.4334 69.3429 SMD 1431500 -20.6114 -8.63833 -7.83496 0 0 -76.5688 PRESSURE: 1431500 -12138 21.6054 -17.3117 21.6054 -11756.9 224.766 -40.3516 239.354 -13355.1 GPRESSURE: 1431500 453.891 194.357 -98.2399 88.8912 546.476 192.796 -59.7154 87.5807 -988.766 PRESSAVG: 1431500 493.044 -10.4488 -93.2168 -10.4488 461.975 95.7258 -119.098 111.485 -1020.53 GPRESSAVG: 1431500 494.998 -7.64286 -96.224 -15.9154 455.529 88.5773 -109.686 114.333 -1024.6 ENERGY: 1431500 6409.8863 12346.9236 5048.3767 249.2627 -114037.8613 1596.1302 2.2075 0.0000 35113.3405 -53271.7338 307.6413 -88385.0743 -53089.5620 308.9060 -12416.6809 3.8669 455700.6949 -21.8359 -24.6896 SMD 1431600 -20.8943 -8.3905 -7.38144 0 0 -108.148 PRESSURE: 1431600 -11434.7 575.469 198.257 575.469 -12252.2 329.43 177.524 333.113 -13375.1 GPRESSURE: 1431600 1088.4 250.209 372.345 502.195 235.789 116.679 161.015 -44.3723 -1015.76 PRESSAVG: 1431600 698.659 105.598 82.6164 105.598 376.697 66.5254 60.9917 73.7089 -1046.88 GPRESSAVG: 1431600 695.029 102.352 76.7467 104.016 374.267 76.5228 68.4891 76.334 -1048.79 ENERGY: 1431600 6460.4551 12164.2650 5013.7031 251.1900 -113861.4723 1466.6975 1.8798 0.0000 35269.7510 -53233.5307 309.0116 -88503.2817 -53049.0710 308.7054 -12353.9971 102.8116 456250.3242 9.4931 6.8349 SMD 1431700 -21.4356 -9.01945 -7.66858 0 0 -88.2677 PRESSURE: 1431700 -11676.5 463.785 -217.679 463.785 -12830 289.964 -238.227 293.758 -13428.5 GPRESSURE: 1431700 636.207 240.851 -56.9008 224.049 -89.4715 51.8635 -121.147 202.576 -1282.46 PRESSAVG: 1431700 749.806 153.7 69.1049 153.7 330.217 97.0608 50.4476 103.065 -1129.64 GPRESSAVG: 1431700 744.95 161.121 78.0343 149.161 333.551 94.5882 45.8088 98.7629 -1124.02 ENERGY: 1431700 6439.4264 12313.0121 5038.1519 249.6065 -113891.8509 1376.7932 1.9924 0.0000 35174.8023 -53298.0661 308.1797 -88472.8684 -53112.7523 309.0346 -12644.9913 -245.2412 456656.3639 -16.5387 -15.1723 SMD 1431800 -21.1763 -8.51736 -8.23253 0 0 -49.1545 PRESSURE: 1431800 -11638.7 26.8871 405.234 26.8871 -12177.3 63.5502 395.331 74.8824 -13418.9 GPRESSURE: 1431800 625.835 -75.2908 338.87 39.5496 383.474 -268.886 251.504 168.377 -1165.62 PRESSAVG: 1431800 752.19 48.0725 44.1743 48.0725 282.507 35.5288 30.4435 44.3111 -944.618 GPRESSAVG: 1431800 750.65 44.1069 48.4024 54.5182 277.535 41.6043 22.3698 43.1854 -947.656 ENERGY: 1431800 6523.1196 12223.4864 5014.9580 257.2186 -113752.2403 1372.4162 1.8069 0.0000 35069.5849 -53289.6497 307.2579 -88359.2346 -53112.9474 308.4773 -12411.6550 -52.1031 456574.6796 30.0262 26.8432 SMD 1431900 -20.9918 -8.05143 -8.09348 0 0 -58.8851 PRESSURE: 1431900 -11016.1 284.372 110.966 284.372 -11996.9 140.034 87.2155 148.576 -12544.1 GPRESSURE: 1431900 1233.1 300.517 151.816 219.634 524.229 80.4305 75.7808 163.642 -574.723 PRESSAVG: 1431900 794.12 121.431 58.9485 121.431 258.738 61.3879 42.4804 72.1685 -1051.52 GPRESSAVG: 1431900 789.009 125.768 57.4067 125.211 263.715 58.4405 39.8776 73.5211 -1057.98 ENERGY: 1431900 6399.0405 12172.4134 5047.8240 246.7720 -113565.2825 1343.4536 1.9604 0.0000 35021.5236 -53332.2951 306.8368 -88353.8187 -53146.0630 308.1645 -11852.3835 394.2005 455921.4205 0.4459 -1.7520 SMD 1432000 -21.3771 -7.91675 -8.84838 0 0 -6.50466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1432000 -11060.4 411.256 190.897 411.256 -11812.2 -229.449 159.919 -217.374 -13073.3 GPRESSURE: 1432000 1374.22 185.524 152.014 200.352 428.617 -151.722 274.192 -100.379 -1028.32 PRESSAVG: 1432000 748.053 103.786 108.11 103.786 306.46 78.3586 81.2045 86.4622 -1126.79 GPRESSAVG: 1432000 759.326 107.762 95.5614 92.8536 297.921 81.1462 93.4842 85.9215 -1122.46 TIMING: 1432000 CPU: 33313.4, 0.0233152/step Wall: 33313.4, 0.0233152/step, 29.5845 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1432000 6390.7615 12229.2201 5052.2071 263.8966 -113807.4945 1453.6929 3.4665 0.0000 35047.9959 -53366.2539 307.0687 -88414.2498 -53177.7742 308.1430 -11981.9626 258.1717 454182.3656 -24.0910 -21.7367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1432000 WRITING COORDINATES TO DCD FILE AT STEP 1432000 WRITING COORDINATES TO RESTART FILE AT STEP 1432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1432000 FINISHED WRITING RESTART VELOCITIES SMD 1432100 -21.4274 -7.87919 -8.59178 0 0 -24.4022 PRESSURE: 1432100 -11697.2 307.84 388.169 307.84 -11925.2 -373.265 364.44 -349.853 -13062.5 GPRESSURE: 1432100 625.804 292.527 469.49 150.02 555.202 -286.502 349.594 -202.596 -996.382 PRESSAVG: 1432100 759.443 96.7593 186.948 96.7593 379.838 -65.2857 161.496 -44.3707 -1155.9 GPRESSAVG: 1432100 756.112 84.9475 195.752 105.875 382.302 -64.5166 156.973 -43.8577 -1157.06 ENERGY: 1432100 6427.5102 12241.3695 5054.9659 244.9923 -113355.4194 1176.0054 3.6681 0.0000 34927.3071 -53279.6009 306.0113 -88206.9079 -53096.0226 307.6894 -12228.3109 61.5413 455965.2927 -5.5399 -6.2152 SMD 1432200 -21.7277 -8.54894 -8.35243 0 0 -41.102 PRESSURE: 1432200 -12269.9 -197.71 17.257 -197.71 -12155.5 110.544 3.13481 131.659 -13839.8 GPRESSURE: 1432200 -6.35013 -229.171 -19.0134 -180.949 -139.73 192.205 -36.1269 187.519 -1862.66 PRESSAVG: 1432200 595.14 120.66 170.783 120.66 492.69 -66.5969 152.248 -45.0092 -1064.13 GPRESSAVG: 1432200 594.396 123.971 169.887 126.655 495.582 -62.5109 161.638 -47.1099 -1065.69 ENERGY: 1432200 6408.7542 12222.8334 5025.5549 258.0136 -113369.4524 1116.2339 2.3406 0.0000 35078.3056 -53257.4162 307.3343 -88335.7218 -53066.9678 308.0007 -12755.0557 -669.5786 457514.4434 7.9000 8.0947 LDB: ============= START OF LOAD BALANCING ============== 33362.4 LDB: ============== END OF LOAD BALANCING =============== 33362.4 SMD 1432300 -21.8712 -9.48195 -7.50412 0 0 -100.111 PRESSURE: 1432300 -11453.6 -41.9724 135.811 -41.9724 -10947.4 187.025 104.233 198.675 -13237.1 GPRESSURE: 1432300 1034.86 100.826 201.65 67.6266 1023 141.257 150.726 186.999 -912.333 PRESSAVG: 1432300 630.766 15.2049 81.0031 15.2049 572.406 41.8659 60.4349 57.7173 -1243.06 GPRESSAVG: 1432300 627.041 27.0781 83.2638 16.5697 568.262 33.7952 55.2829 60.0693 -1242.93 ENERGY: 1432300 6463.2750 12126.4491 5055.2134 293.4165 -113655.4830 1454.0800 3.0007 0.0000 35072.2845 -53187.7637 307.2815 -88260.0483 -53005.7652 309.1345 -11879.3501 381.8401 455285.4351 -13.2961 -15.8747 LDB: ============= START OF LOAD BALANCING ============== 33364.7 LDB: TIME 33364.7 LOAD: AVG 1.5467 MAX 1.58256 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26446 LDB: TIME 33364.7 LOAD: AVG 1.5467 MAX 1.58256 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26446 LDB: ============== END OF LOAD BALANCING =============== 33364.7 SMD 1432400 -22.1623 -9.43231 -7.46932 0 0 -102.598 PRESSURE: 1432400 -12079.6 -244.916 -274.493 -244.916 -12071.7 233.802 -303.926 245.202 -14195.5 GPRESSURE: 1432400 501.773 -107.41 -284.102 53.8518 168.829 67.5251 -32.0862 207.652 -1547.72 PRESSAVG: 1432400 719.018 45.4996 -13.7455 45.4996 477.356 90.6095 -44.9919 101.445 -1195.5 GPRESSAVG: 1432400 710.141 39.6549 -8.78605 39.2039 485.106 94.9973 -45.4762 102.279 -1190.67 ENERGY: 1432400 6426.9796 12263.3247 5050.1366 252.2492 -113473.7794 1262.1802 3.1095 0.0000 34983.9114 -53231.8882 306.5073 -88215.7996 -53045.3483 308.7291 -12782.2559 -292.3714 456601.0433 0.2926 1.5243 SMD 1432500 -22.448 -9.71369 -7.0601 0 0 -131.1 PRESSURE: 1432500 -11357.4 10.4282 -56.4469 10.4282 -11379.5 -87.5948 -78.795 -81.2585 -13150.4 GPRESSURE: 1432500 961.483 207.5 -9.36247 206.04 666.716 68.9451 79.8638 80.1906 -1126.87 PRESSAVG: 1432500 612.266 184.206 -15.9933 184.206 448.493 70.0232 -43.388 77.3902 -1138.6 GPRESSAVG: 1432500 622.165 183.167 -25.9695 188.638 444.104 71.1608 -55.0012 79.9 -1145.29 ENERGY: 1432500 6408.7203 12277.9355 5066.9742 245.7476 -113805.1923 1524.4765 2.3101 0.0000 34978.2168 -53300.8114 306.4574 -88279.0282 -53121.3800 308.2305 -11962.4350 167.1080 455665.8831 -25.9456 -26.3392 SMD 1432600 -22.2853 -9.73028 -7.54117 0 0 -97.7451 PRESSURE: 1432600 -11341.2 -207.073 135.618 -207.073 -11522.6 -116.512 117.007 -108.983 -13823.9 GPRESSURE: 1432600 962.374 10.1195 20.4353 -43.463 582.968 -106.426 138.226 -112.065 -1686.48 PRESSAVG: 1432600 850.228 61.6898 25.2133 61.6898 586.326 99.0896 6.5932 105.308 -1339.7 GPRESSAVG: 1432600 848.567 63.3247 26.3674 52.4265 589.92 91.5446 15.402 103.686 -1342.98 ENERGY: 1432600 6366.1030 12346.4843 4994.8222 233.8793 -113894.8670 1559.2323 2.0149 0.0000 35184.1892 -53208.1420 308.2620 -88392.3312 -53021.9657 308.7244 -12229.2426 -47.0457 456127.6861 32.2837 31.8358 SMD 1432700 -21.7355 -9.54633 -8.39628 0 0 -38.4022 PRESSURE: 1432700 -11859 -203.278 62.6653 -203.278 -11520.4 293.312 43.7283 301.188 -13532.9 GPRESSURE: 1432700 591.222 117.02 25.9222 25.5939 587.608 238.307 -59.4349 9.30326 -1235.78 PRESSAVG: 1432700 779.248 44.3071 6.40144 44.3071 559.634 24.6178 -9.73566 32.5444 -1336.71 GPRESSAVG: 1432700 780.45 50.8096 10.8199 46.0824 559.203 27.0421 -13.2829 36.6553 -1326.2 ENERGY: 1432700 6387.8059 12175.2051 5075.7666 248.4414 -113590.8233 1439.5391 2.0857 0.0000 35094.5277 -53167.4518 307.4764 -88261.9794 -52980.1780 308.6806 -12304.0772 -18.9832 456741.5905 0.7235 4.4841 SMD 1432800 -21.4557 -9.1971 -8.15315 0 0 -55.3645 PRESSURE: 1432800 -10926.6 310.468 153.847 310.468 -10795.7 238.897 134.315 241.107 -14024.8 GPRESSURE: 1432800 1026.07 403.48 133.574 391.255 912.428 171.858 -24.1823 191.562 -1641.64 PRESSAVG: 1432800 770.869 62.0703 -21.7286 62.0703 446.36 111.863 -41.0363 115.017 -1230.43 GPRESSAVG: 1432800 762.26 48.8037 -29.4335 61.6783 444.473 112.178 -32.28 108.746 -1230.49 ENERGY: 1432800 6368.9814 12291.8461 5043.7491 236.0077 -113756.3591 1526.5341 1.4050 0.0000 35189.6823 -53098.1534 308.3101 -88287.8357 -52914.0861 308.0831 -11915.7013 98.9535 456199.7814 -4.4016 -7.9181 SMD 1432900 -21.2009 -8.74339 -8.12717 0 0 -57.2391 PRESSURE: 1432900 -11510.3 9.86461 105.877 9.86461 -11912.4 -2.30549 85.4079 0.589504 -14185.4 GPRESSURE: 1432900 532.74 18.1503 40.578 98.2406 -45.0154 162.117 226.351 -60.368 -1672.03 PRESSAVG: 1432900 856.266 116.98 66.2475 116.98 508.993 66.9005 45.3067 67.0754 -1350.23 GPRESSAVG: 1432900 864.015 114.195 77.4315 128.392 510.027 59.299 39.8753 71.4148 -1352.24 ENERGY: 1432900 6502.9029 12208.4819 5081.0476 254.6350 -113435.2964 1263.8688 1.2729 0.0000 35043.9935 -53079.0938 307.0337 -88123.0873 -52896.0166 308.7476 -12536.0418 -394.7685 456811.1038 5.0113 7.2679 SMD 1433000 -20.948 -8.20112 -7.95273 0 0 -69.428 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1433000 -10810.2 170.742 105.704 170.742 -11315 -20.6308 84.9809 -11.8361 -13350.7 GPRESSURE: 1433000 1184.68 182.818 -71.3097 134.954 703.395 52.7618 97.4885 4.74426 -965.271 PRESSAVG: 1433000 799.509 113.199 177.451 113.199 352.451 12.7292 161.309 15.7901 -1233.36 GPRESSAVG: 1433000 803.195 115.036 173.852 108.21 357.822 12.1061 164.306 15.2189 -1232.2 TIMING: 1433000 CPU: 33336.5, 0.0231903/step Wall: 33336.5, 0.0231903/step, 29.4195 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1433000 6353.2441 12198.2776 5048.4818 269.4159 -113516.9671 1307.2550 1.4796 0.0000 35202.1780 -53136.6350 308.4196 -88338.8130 -52950.5247 308.7084 -11825.2812 307.6016 454952.0446 -27.1341 -23.7262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1433000 WRITING COORDINATES TO DCD FILE AT STEP 1433000 WRITING COORDINATES TO RESTART FILE AT STEP 1433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1433000 FINISHED WRITING RESTART VELOCITIES SMD 1433100 -21.0724 -8.16304 -7.89368 0 0 -73.6004 PRESSURE: 1433100 -10953.5 452.405 39.3529 452.405 -11515.9 109.678 24.8368 110.67 -13114 GPRESSURE: 1433100 1205.6 241.979 -135.993 336.009 965.102 191.736 -241.935 118.848 -728.855 PRESSAVG: 1433100 911.749 116.824 157.013 116.824 468.936 67.3139 135.733 73.0964 -1402.76 GPRESSAVG: 1433100 908.28 126.163 144.053 112.428 470.983 75.7096 136.972 66.0983 -1400.55 ENERGY: 1433100 6343.5687 12349.0476 5075.4228 245.6455 -113603.3395 1319.4930 0.7747 0.0000 35137.7960 -53131.5912 307.8555 -88269.3872 -52945.2820 308.5186 -11861.1547 480.6165 453990.4100 -7.3590 -7.0958 SMD 1433200 -21.311 -8.65783 -7.9518 0 0 -69.6315 PRESSURE: 1433200 -11668.3 -228.017 748.518 -228.017 -12299.2 -45.8678 737.505 -48.168 -13976.7 GPRESSURE: 1433200 531.231 -100.99 445.087 -48.0915 254.392 -175.947 284.714 -70.4658 -1703.55 PRESSAVG: 1433200 958.482 75.7458 82.4341 75.7458 425.726 28.4679 69.7074 26.6342 -1318.21 GPRESSAVG: 1433200 961.258 74.6967 88.5795 69.9512 419.903 23.7305 67.7041 38.5721 -1327.54 ENERGY: 1433200 6358.1060 12180.2150 5048.8603 257.5846 -113284.7761 1170.0421 0.5197 0.0000 35119.5830 -53149.8654 307.6959 -88269.4484 -52965.2140 308.9318 -12648.0728 -305.9758 455621.2455 22.0005 17.8747 SMD 1433300 -21.887 -8.8919 -7.40102 0 0 -107.969 PRESSURE: 1433300 -11243.3 -28.3582 9.50217 -28.3582 -12163.7 137.983 -8.32555 132.405 -14069.7 GPRESSURE: 1433300 772.844 168.987 -202.771 -75.8303 245.735 -161.233 -36.5415 16.2516 -1760.34 PRESSAVG: 1433300 839.586 134.008 84.6361 134.008 543.71 25.3084 68.7572 21.3838 -1406.81 GPRESSAVG: 1433300 839.255 131.173 79.7816 141.763 528.749 26.5569 71.9861 9.54073 -1394.66 ENERGY: 1433300 6457.1220 12225.0009 5076.5354 255.8537 -113493.1608 1198.3984 1.0446 0.0000 35246.6309 -53032.5748 308.8091 -88279.2058 -52842.4537 308.6355 -12492.2387 -247.2544 455951.8267 -7.8387 -8.8868 SMD 1433400 -21.9037 -9.09843 -7.16123 0 0 -124.699 PRESSURE: 1433400 -11583.1 246.6 411.838 246.6 -11833.3 -270.042 399.147 -265.86 -13836.9 GPRESSURE: 1433400 549.862 165.936 182.333 115.307 341.376 -240.627 127.642 -308.097 -1776.45 PRESSAVG: 1433400 797.023 62.2181 49.0855 62.2181 476.426 32.6271 35.0219 32.4329 -1275.45 GPRESSAVG: 1433400 786.778 61.9582 58.6177 59.9391 490.093 30.442 37.7839 29.7841 -1289.16 ENERGY: 1433400 6359.4386 12318.1606 5073.6944 229.2658 -113081.7963 978.6660 0.8274 0.0000 35023.9570 -53097.7865 306.8581 -88121.7435 -52915.1775 308.5681 -12417.7474 -295.0721 456651.0493 -0.6668 -4.0971 SMD 1433500 -21.8702 -8.77985 -7.21633 0 0 -120.94 PRESSURE: 1433500 -11676.4 97.8961 393.211 97.8961 -11623.3 145.816 378.386 153.661 -13965.3 GPRESSURE: 1433500 496.638 62.5409 205.227 49.7015 506.066 -44.6499 67.2166 157.153 -1416.83 PRESSAVG: 1433500 707.382 77.748 124.027 77.748 508.811 18.6534 110.833 25.14 -1198.48 GPRESSAVG: 1433500 725.336 90.116 117.307 72.6126 508.902 22.0203 104.134 20.6262 -1200.12 ENERGY: 1433500 6431.8855 12198.2870 5015.1859 238.8083 -113422.6307 1208.1321 0.8803 0.0000 35290.0200 -53039.4316 309.1892 -88329.4515 -52852.0651 308.6205 -12421.6592 -138.0424 454815.6697 5.9059 11.3720 SMD 1433600 -22.1344 -8.78021 -7.18751 0 0 -123.012 PRESSURE: 1433600 -11160 443.142 388.373 443.142 -11538.7 123.837 378.548 134.843 -12809.3 GPRESSURE: 1433600 1000.35 280.601 166.178 270.173 570.729 19.4564 213.174 120.937 -808.377 PRESSAVG: 1433600 793.855 186.464 101.572 186.464 479.928 -24.7561 86.3015 -12.4898 -1247.87 GPRESSAVG: 1433600 787.983 182.629 105.936 181.989 477.739 -28.1129 82.0502 -7.08849 -1244.55 ENERGY: 1433600 6332.7539 12139.0413 5073.7291 252.2373 -113408.0305 1419.9375 0.9117 0.0000 35211.1723 -52978.2473 308.4984 -88189.4196 -52790.1008 309.2312 -11835.9868 254.2354 455153.5559 8.6374 7.0588 SMD 1433700 -22.0679 -8.97719 -7.56381 0 0 -96.9363 PRESSURE: 1433700 -11010.9 395.335 69.8299 395.335 -11827.4 -8.06044 57.028 -2.86012 -12984.7 GPRESSURE: 1433700 1059.46 310.56 171.012 300.434 612.248 168.31 169.992 51.5174 -1170.7 PRESSAVG: 1433700 835.134 104.895 139.777 104.895 426.488 91.3386 127.854 97.0331 -1226.62 GPRESSAVG: 1433700 826.658 94.0407 143.912 113.367 435.406 91.3 117.752 92.8562 -1229.1 ENERGY: 1433700 6399.6649 12322.2031 5076.4149 257.2393 -113616.4971 1517.8602 1.3665 0.0000 35115.5163 -52926.2320 307.6603 -88041.7483 -52749.6534 308.9438 -11940.9754 167.0017 455933.1197 11.6677 10.9868 SMD 1433800 -22.2086 -8.38694 -8.11433 0 0 -58.756 PRESSURE: 1433800 -11213.1 51.5316 333.505 51.5316 -11886.2 -167.538 322.238 -175.329 -12698.9 GPRESSURE: 1433800 1087.83 238.094 460.276 132.38 345.156 38.4147 281.164 -6.02521 -587.314 PRESSAVG: 1433800 767.722 216.961 118.469 216.961 454.896 55.0961 104.038 53.506 -1199.23 GPRESSAVG: 1433800 776.302 215.495 114.649 215.033 441.766 60.9743 106.357 58.305 -1187.62 ENERGY: 1433800 6388.0186 12266.7354 5002.0218 281.4282 -113346.9491 1232.5935 1.9657 0.0000 35318.5803 -52855.6055 309.4394 -88174.1859 -52675.6303 310.5611 -11932.7450 281.8911 454988.7551 7.7974 10.1498 SMD 1433900 -21.7846 -8.17203 -8.20229 0 0 -52.7145 PRESSURE: 1433900 -11621.9 89.9055 74.0741 89.9055 -11935.7 17.7189 68.2897 17.1399 -13887.6 GPRESSURE: 1433900 684.795 -48.646 -43.449 -13.6869 479.287 -143.004 -20.0534 -208.989 -1492.73 PRESSAVG: 1433900 878.872 57.5496 123.781 57.5496 405.463 -9.03181 116.095 -14.4338 -1296.23 GPRESSAVG: 1433900 873.596 63.3221 119.65 58.3821 400.412 -19.5136 119.545 -20.8049 -1298.24 ENERGY: 1433900 6370.4150 12229.1968 5003.2408 250.7426 -113343.4728 1206.7183 1.3796 0.0000 35499.4792 -52782.3005 311.0244 -88281.7797 -52586.1929 310.3713 -12481.7445 -109.5494 456383.9184 -3.9648 -8.0769 SMD 1434000 -21.5547 -7.84798 -7.94422 0 0 -70.7147 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1434000 -11608.8 321.995 410.274 321.995 -12190.7 34.6928 395.853 37.959 -13676.9 GPRESSURE: 1434000 614.683 317.059 161.813 287.834 96.4247 107.149 277.58 -46.3254 -1325.22 PRESSAVG: 1434000 751.425 171.793 168.636 171.793 519.298 -9.55203 154.71 -9.87881 -1315.5 GPRESSAVG: 1434000 747.297 164.271 168.3 168.776 520.217 -12.7897 166.502 5.039 -1311.63 TIMING: 1434000 CPU: 33360, 0.0234264/step Wall: 33360, 0.0234264/step, 29.7125 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1434000 6469.0739 12384.6698 5121.1624 255.9503 -113274.5100 1131.9192 1.2386 0.0000 35103.2562 -52807.2397 307.5529 -87910.4959 -52624.0480 309.5229 -12492.1467 -204.7039 456255.1012 -14.9253 -14.7066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1434000 WRITING COORDINATES TO DCD FILE AT STEP 1434000 WRITING COORDINATES TO RESTART FILE AT STEP 1434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1434000 FINISHED WRITING RESTART VELOCITIES SMD 1434100 -21.188 -8.8487 -7.88652 0 0 -74.7926 PRESSURE: 1434100 -11600.9 113.044 -97.2184 113.044 -11883.1 109.018 -117.934 113.389 -13685.2 GPRESSURE: 1434100 731.095 16.1304 -173.867 51.2425 222.719 193.424 -228.384 123.459 -1614.37 PRESSAVG: 1434100 723.801 50.0039 115.88 50.0039 421.014 58.117 102.507 62.4205 -1152.37 GPRESSAVG: 1434100 733.937 51.2932 116.543 52.5101 428.112 61.8873 100.595 62.9423 -1162.52 ENERGY: 1434100 6495.2230 12324.3957 5045.4855 253.6006 -113738.6507 1433.6285 1.8567 0.0000 35385.0838 -52799.3770 310.0221 -88184.4608 -52611.1752 310.4332 -12389.7477 -220.1849 454773.6953 -2.5178 -0.1560 SMD 1434200 -21.2848 -8.96719 -8.24566 0 0 -49.9093 PRESSURE: 1434200 -10849 237.752 137.686 237.752 -11298.2 228.228 124.67 235.708 -13565.7 GPRESSURE: 1434200 1262.25 145.215 52.3564 150.229 840.49 171.961 -149.988 -78.4309 -1207.06 PRESSAVG: 1434200 713.742 116.334 30.2646 116.334 485.171 48.9787 11.5005 56.8841 -1216.78 GPRESSAVG: 1434200 707.455 122.048 39.5668 121.024 485.344 50.9964 -6.67805 53.6268 -1212.84 ENERGY: 1434200 6438.0651 12311.3508 5088.4651 238.5471 -113470.7873 1293.5163 1.7017 0.0000 35300.7099 -52798.4314 309.2829 -88099.1413 -52616.6421 310.2644 -11904.3172 298.5598 455488.5642 -5.9548 -6.6803 SMD 1434300 -21.0917 -9.10948 -8.05158 0 0 -63.4636 PRESSURE: 1434300 -11347.8 132.288 -30.2359 132.288 -11573.8 67.4026 -37.65 73.4286 -13308.1 GPRESSURE: 1434300 886.474 18.5815 -55.1995 128.185 454.917 70.5302 -67.6065 394.954 -1163.92 PRESSAVG: 1434300 752.321 189.764 46.0997 189.764 490.596 50.0975 38.8792 57.3887 -1202.33 GPRESSAVG: 1434300 750.137 190.86 39.4745 195.105 486.892 55.3815 64.321 59.1147 -1197.18 ENERGY: 1434300 6409.9663 12287.9976 5053.2904 254.5122 -113480.5185 1433.1588 1.1256 0.0000 35320.7137 -52719.7538 309.4581 -88040.4675 -52534.4119 309.6528 -12076.5449 59.1558 456628.0816 13.5286 13.2822 SMD 1434400 -21.4482 -9.14594 -8.41281 0 0 -38.4348 PRESSURE: 1434400 -11567.7 50.8408 392.716 50.8408 -11416.8 -229.073 381.26 -227.301 -12892.5 GPRESSURE: 1434400 395.714 11.6571 393.091 115.338 619.399 -39.8374 179.725 -44.8821 -980.927 PRESSAVG: 1434400 649.905 66.4694 76.7765 66.4694 458.943 30.7887 66.9082 34.8595 -1077.28 GPRESSAVG: 1434400 654.163 58.2631 81.5878 60.3951 458.413 40.9833 63.3075 36.1357 -1078.7 ENERGY: 1434400 6473.6580 12184.7524 5049.6763 240.1060 -113260.2568 1310.7203 1.1015 0.0000 35355.6055 -52644.6369 309.7638 -88000.2423 -52458.5849 310.1743 -11959.0157 11.3950 456494.0560 10.5213 11.2933 SMD 1434500 -21.4711 -8.69353 -7.84754 0 0 -77.7792 PRESSURE: 1434500 -11479.1 -70.5662 59.86 -70.5662 -11682.8 -147.797 47.3883 -141.892 -12887.2 GPRESSURE: 1434500 671.968 -120.46 96.1531 95.6823 382.271 30.536 61.7982 -27.9738 -847.006 PRESSAVG: 1434500 716.944 107.96 123.074 107.96 383.799 91.5963 111.756 93.5699 -992.066 GPRESSAVG: 1434500 714.006 109.835 122.504 110.279 380.465 75.3283 104.934 87.1498 -997.39 ENERGY: 1434500 6403.8039 12306.2283 5119.0399 269.2318 -113310.9025 1281.4500 0.7827 0.0000 35222.3774 -52707.9885 308.5966 -87930.3659 -52529.7405 310.2885 -12016.3761 69.0778 456031.4884 36.2259 32.3603 SMD 1434600 -21.8525 -8.48642 -7.88452 0 0 -75.2793 PRESSURE: 1434600 -11642.3 158 -475.285 158 -11829 162.447 -476.717 175.608 -12743.7 GPRESSURE: 1434600 708.537 142.714 -131.283 57.2573 567.55 196.71 -182.651 241.248 -561.401 PRESSAVG: 1434600 560.142 170.822 -42.2965 170.822 393.486 45.7481 -46.4131 55.189 -1108.16 GPRESSAVG: 1434600 560.528 174.36 -42.6753 167.862 403.644 54.2533 -39.2993 51.343 -1103.18 ENERGY: 1434600 6401.0760 12264.3769 5091.9680 253.3200 -113341.7045 1370.7123 0.5208 0.0000 35240.8978 -52718.8327 308.7588 -87959.7305 -52536.8098 309.7668 -12071.6844 238.2283 455690.8089 -51.5105 -46.3368 SMD 1434700 -21.5245 -7.92937 -8.19074 0 0 -54.0728 PRESSURE: 1434700 -11722 -214.91 357.444 -214.91 -11777.8 -396.907 354.563 -395.303 -12922.8 GPRESSURE: 1434700 524.875 45.4924 340.023 -62.203 644.421 -284.878 137.848 -65.751 -947.247 PRESSAVG: 1434700 651.219 112.805 106.271 112.805 471.071 61.0085 103.501 68.962 -1061.9 GPRESSAVG: 1434700 654.085 99.1637 102.664 104.887 473.96 51.8087 99.0746 74.2218 -1067.1 ENERGY: 1434700 6434.3901 12311.4685 5061.7088 249.3586 -113315.1932 1288.3937 0.7106 0.0000 35189.9542 -52779.2086 308.3125 -87969.1628 -52603.1665 309.9758 -12140.8768 74.0165 455950.9182 20.1283 20.3144 SMD 1434800 -21.8332 -8.14394 -8.43338 0 0 -37.2841 PRESSURE: 1434800 -12625.1 4.24029 462.081 4.24029 -11814.8 -203.975 452.452 -199.59 -14082.9 GPRESSURE: 1434800 -67.6977 133.049 212.189 -39.4139 206.072 25.1118 93.1114 -157.832 -1464.32 PRESSAVG: 1434800 717.34 115.357 180.094 115.357 488.153 26.3142 174.493 28.6313 -1086.75 GPRESSAVG: 1434800 721.098 128.231 181.11 118.998 474.628 32.2145 172.495 29.5121 -1088.06 ENERGY: 1434800 6422.4891 12338.4736 5062.3951 251.3636 -113115.4578 947.0214 0.5805 0.0000 35354.4162 -52738.7183 309.7534 -88093.1345 -52557.3933 309.9512 -12840.9500 -441.9810 456279.1854 39.5816 35.8895 SMD 1434900 -21.602 -8.31232 -8.11625 0 0 -59.3872 PRESSURE: 1434900 -11682 247.318 296.766 247.318 -10987.7 -24.6363 283.499 -20.5974 -13141.6 GPRESSURE: 1434900 551.058 59.2542 146.689 -77.601 939.6 0.65631 231.949 144.546 -781.817 PRESSAVG: 1434900 587.276 68.6481 146.753 68.6481 537.181 10.7385 132.882 13.3301 -1027.27 GPRESSAVG: 1434900 590.119 65.0004 141.017 55.0334 539.89 9.64651 137.23 6.9834 -1020.26 ENERGY: 1434900 6355.6840 12381.9432 5089.3918 252.7755 -113258.9624 1178.4919 1.4435 0.0000 35400.7886 -52598.4438 310.1597 -87999.2324 -52414.8446 310.7232 -11937.1191 236.2805 455359.7204 32.3957 36.5843 SMD 1435000 -21.4569 -8.28433 -8.06169 0 0 -63.2477 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1435000 -11265.1 441.043 251.588 441.043 -11414.3 -70.5475 241.567 -65.6725 -12716.7 GPRESSURE: 1435000 918.965 104.802 171.976 95.5676 816.441 -76.0273 -1.85856 13.2424 -619.285 PRESSAVG: 1435000 461.684 82.6335 186.493 82.6335 584.103 -71.4487 173.361 -66.4932 -1091.88 GPRESSAVG: 1435000 447.661 78.9408 195.529 94.4975 592.24 -67.7191 173.306 -61.7383 -1096.38 TIMING: 1435000 CPU: 33383.3, 0.0233751/step Wall: 33383.3, 0.0233751/step, 29.6409 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1435000 6396.0976 12252.0201 5044.2694 242.8082 -113466.8219 1443.8343 1.5634 0.0000 35494.0803 -52592.1486 310.9771 -88086.2289 -52413.6640 310.5503 -11798.7189 372.0406 455972.3962 -15.3640 -18.8275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1435000 WRITING COORDINATES TO DCD FILE AT STEP 1435000 WRITING COORDINATES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART VELOCITIES SMD 1435100 -21.4574 -8.55636 -7.70429 0 0 -88.1489 PRESSURE: 1435100 -12036.5 -18.4411 329.51 -18.4411 -11849.3 205.828 334.408 216.734 -13978.9 GPRESSURE: 1435100 358.868 -32.2659 158.66 115.141 157.114 314.165 228.268 118.228 -1771.04 PRESSAVG: 1435100 551.062 124.879 201.836 124.879 506.395 74.9689 197.917 84.8819 -1097.36 GPRESSAVG: 1435100 565.287 127.305 198.101 124.258 504.805 72.9597 202.367 69.4108 -1097.53 ENERGY: 1435100 6426.5188 12438.5395 5068.2573 239.9304 -113115.6800 1141.9301 2.1879 0.0000 35249.1268 -52549.1893 308.8309 -87798.3161 -52364.7426 310.7333 -12621.5582 -418.3513 457098.7031 -13.3020 -9.1452 SMD 1435200 -21.1335 -8.19633 -7.47626 0 0 -104.061 PRESSURE: 1435200 -11744.1 148.047 383.466 148.047 -12048.4 -89.2292 373.54 -79.81 -12778.4 GPRESSURE: 1435200 619.992 184.937 256.453 168.519 172.478 49.4166 99.2085 -41.4047 -575.936 PRESSAVG: 1435200 566.358 49.1647 225.192 49.1647 542.257 62.7704 228.011 73.0854 -1091.43 GPRESSAVG: 1435200 554.786 48.4483 237.454 55.5103 542.954 61.6941 218.305 82.1929 -1086.06 ENERGY: 1435200 6418.3263 12266.0581 5107.0491 244.2697 -113510.7815 1476.4186 1.6767 0.0000 35335.6841 -52661.2992 309.5893 -87996.9832 -52469.9709 310.4799 -12190.3161 72.1781 455888.2713 5.7280 3.8924 SMD 1435300 -21.1352 -8.3601 -7.49278 0 0 -102.983 PRESSURE: 1435300 -12300.4 139.319 158.958 139.319 -11240 327.079 157.612 326.696 -12865.1 GPRESSURE: 1435300 405.586 65.4216 61.3201 146.558 759.822 -12.3126 -14.4825 76.832 -712.242 PRESSAVG: 1435300 538.836 67.8775 217.983 67.8775 482.781 118.128 211.183 120.716 -1029.36 GPRESSAVG: 1435300 533.781 74.2792 202.614 63.3411 487.364 121.891 216.058 118.431 -1036.29 ENERGY: 1435300 6301.4986 12251.1917 5039.2803 258.0619 -113088.8134 1179.9005 0.6225 0.0000 35342.1383 -52716.1197 309.6458 -88058.2579 -52526.5208 309.9258 -12135.1974 151.0554 456940.0568 -2.5806 -5.0479 SMD 1435400 -20.9998 -8.48172 -7.79702 0 0 -81.9142 PRESSURE: 1435400 -11386.1 501.129 78.1817 501.129 -11563.4 333.426 81.5677 329.331 -13410.2 GPRESSURE: 1435400 869.004 431.965 -30.4732 334.899 796.472 252.748 -110.3 77.9089 -1232.92 PRESSAVG: 1435400 597.154 176.981 18.3757 176.981 451.9 13.8106 17.7321 11.051 -1067.79 GPRESSAVG: 1435400 606.282 171.435 24.2541 180.671 449.05 2.94692 23.9532 21.5183 -1064.39 ENERGY: 1435400 6320.3068 12315.5446 5053.5430 256.0234 -113338.1158 1302.1523 0.9109 0.0000 35330.7445 -52758.8904 309.5460 -88089.6349 -52575.2000 309.5697 -12119.9033 144.1842 454712.4179 -6.2472 -3.0177 SMD 1435500 -20.9041 -8.6166 -7.88933 0 0 -75.5702 PRESSURE: 1435500 -11608.4 -45.6869 416.958 -45.6869 -12506.6 210.811 418.081 210.443 -13175 GPRESSURE: 1435500 704.19 -152.634 327.097 48.0354 212.495 144.144 61.867 -118.756 -1028.8 PRESSAVG: 1435500 594.617 107.368 81.7387 107.368 381.567 35.029 83.7639 29.3128 -1056.09 GPRESSAVG: 1435500 593.973 104.444 80.7214 113.613 382.65 41.7959 76.0917 23.5 -1056.49 ENERGY: 1435500 6376.0630 12353.6193 5081.6413 269.6002 -113399.7515 1183.3500 1.1546 0.0000 35379.2374 -52755.0856 309.9709 -88134.3230 -52571.4980 310.3246 -12430.0081 -37.3726 455109.8961 -26.6363 -26.6218 SMD 1435600 -20.9067 -8.75048 -7.58279 0 0 -96.9378 PRESSURE: 1435600 -12715.9 -74.0176 587.17 -74.0176 -12247.1 522.741 583.625 522.826 -13331.7 GPRESSURE: 1435600 -166.927 7.11321 314.572 36.4425 223.267 136.223 387.774 224.398 -1316.22 PRESSAVG: 1435600 541.461 192.021 224.655 192.021 396.448 138.698 223.313 143.333 -902.859 GPRESSAVG: 1435600 540.119 186.089 229 182.515 392.511 136.896 221.373 147.808 -895.126 ENERGY: 1435600 6473.0822 12298.9148 5074.2824 254.0944 -113258.3029 995.5336 1.3244 0.0000 35409.2668 -52751.8043 310.2340 -88161.0711 -52574.5770 310.7817 -12764.9145 -419.9617 455389.0713 11.6836 12.5014 SMD 1435700 -21.0028 -8.00999 -8.07436 0 0 -62.8538 PRESSURE: 1435700 -12055 73.5258 102.313 73.5258 -11855.1 271.949 98.427 271.93 -13050.1 GPRESSURE: 1435700 520.201 225.226 7.40034 129.638 365.285 -11.3455 -17.6552 232.537 -1190.36 PRESSAVG: 1435700 417.63 133.019 119.285 133.019 529.605 108.716 114.069 108.856 -938.295 GPRESSAVG: 1435700 419.033 147.985 118.482 132.555 525.571 109.312 115.015 105.415 -941.226 ENERGY: 1435700 6425.7712 12360.7051 5029.9776 240.5629 -113255.5767 1036.6501 1.4846 0.0000 35397.6937 -52762.7314 310.1326 -88160.4251 -52580.5614 311.1955 -12320.0433 -101.6247 455224.2294 2.9800 1.1260 SMD 1435800 -21.2077 -8.35247 -8.15229 0 0 -57.5087 PRESSURE: 1435800 -11859.2 12.4393 429.004 12.4393 -11490.1 179.415 422.28 174.779 -13437.9 GPRESSURE: 1435800 299.183 75.2314 211.565 -56.3645 402.975 104.944 240.105 154.429 -1379.15 PRESSAVG: 1435800 593.299 174.744 164.503 174.744 449.354 213.647 156.578 210.94 -1057.85 GPRESSAVG: 1435800 598.988 175.155 155.032 179.779 447.633 203.767 154.725 215.18 -1061.82 ENERGY: 1435800 6448.9601 12256.4548 5021.2369 246.1333 -113480.4660 1223.8289 0.9804 0.0000 35450.3742 -52832.4974 310.5941 -88282.8716 -52648.9144 310.1878 -12262.3939 -225.6652 455002.9177 -5.0643 -5.0654 SMD 1435900 -21.7191 -8.50712 -8.15211 0 0 -57.5902 PRESSURE: 1435900 -11330.1 603.565 245.945 603.565 -11519.4 411.308 232.674 404.111 -13083.9 GPRESSURE: 1435900 696.128 362.77 130.12 282.499 596.758 347.156 -11.6069 213.274 -1037.43 PRESSAVG: 1435900 588.949 171.24 47.5615 171.24 419.795 178.081 36.9642 173.094 -1008.53 GPRESSAVG: 1435900 582.977 166.962 49.5998 164.936 424.464 188.613 38.6176 156.271 -1003.22 ENERGY: 1435900 6361.1509 12192.2490 5070.5147 250.2418 -113205.8414 1042.4687 1.3622 0.0000 35322.1274 -52965.7268 309.4705 -88287.8542 -52778.6573 309.8369 -11977.8008 85.1523 455607.4272 0.0706 1.4062 SMD 1436000 -21.6251 -8.74298 -7.56219 0 0 -98.647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1436000 -11484.5 100.945 54.6665 100.945 -11567 87.4658 53.2489 83.5464 -12604 GPRESSURE: 1436000 733.039 124.999 89.5082 -44.5096 562.203 16.7739 -32.0531 -10.6556 -671.646 PRESSAVG: 1436000 719.325 164.688 -71.9463 164.688 455.201 101.817 -79.0968 93.9739 -1076.91 GPRESSAVG: 1436000 724.404 175.885 -67.2858 159.767 462.457 96.1345 -71.2393 104.353 -1079.4 TIMING: 1436000 CPU: 33406.6, 0.0232478/step Wall: 33406.6, 0.0232478/step, 29.473 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1436000 6369.9345 12151.0363 5069.2326 261.6012 -113464.6114 1277.4841 2.6261 0.0000 35342.0572 -52990.6393 309.6451 -88332.6965 -52807.4167 309.8021 -11885.1538 207.8654 455024.2605 32.5378 35.8192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1436000 WRITING COORDINATES TO DCD FILE AT STEP 1436000 WRITING COORDINATES TO RESTART FILE AT STEP 1436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1436000 FINISHED WRITING RESTART VELOCITIES SMD 1436100 -21.6001 -8.41712 -7.37864 0 0 -111.469 PRESSURE: 1436100 -11592.2 155.864 77.2907 155.864 -11798.6 242.477 88.6331 245.61 -12695.4 GPRESSURE: 1436100 726.948 62.1668 173.222 123.728 678.793 27.1092 113.095 72.706 -632.624 PRESSAVG: 1436100 696.095 126.426 28.4559 126.426 423.259 56.4948 33.508 57.611 -1167.18 GPRESSAVG: 1436100 695.257 115.816 20.2137 135.804 420.926 61.9325 35.3116 58.8348 -1163.06 ENERGY: 1436100 6415.1634 12348.5427 4987.1157 258.7382 -113238.7170 1141.8144 2.8227 0.0000 35098.2251 -52986.2948 307.5088 -88084.5199 -52802.0491 308.6645 -12028.7163 257.7056 455146.5175 -15.9411 -15.6256 SMD 1436200 -21.4743 -8.24795 -7.63416 0 0 -93.7855 PRESSURE: 1436200 -11848.8 287.853 166.966 287.853 -12029.3 111.385 178.735 109.217 -13664.9 GPRESSURE: 1436200 749.002 224.158 195.82 233.655 462.682 181.148 281.124 100.017 -1139.02 PRESSAVG: 1436200 730.383 153.978 5.5306 153.978 507.596 107.975 17.9304 108.119 -1194.57 GPRESSAVG: 1436200 739.074 149.732 8.41655 152.899 506.643 100.28 2.36772 111.724 -1200.63 ENERGY: 1436200 6446.8625 12225.1956 5054.1222 263.2487 -113586.0904 1224.0677 1.5119 0.0000 35336.8375 -53034.2444 309.5994 -88371.0818 -52857.4639 308.4733 -12514.3589 24.2213 454237.4688 14.4702 15.0281 LDB: ============= START OF LOAD BALANCING ============== 33455.7 LDB: ============== END OF LOAD BALANCING =============== 33455.7 SMD 1436300 -22.012 -8.33444 -7.15952 0 0 -126.833 PRESSURE: 1436300 -11657 423.523 295.077 423.523 -12519.8 50.315 299.2 44.6996 -14543.7 GPRESSURE: 1436300 543.937 360.509 256.319 470.047 80.4443 90.5328 96.2106 43.9178 -2060.42 PRESSAVG: 1436300 892.835 165.524 30.6218 165.524 587.829 8.21958 37.7435 3.66658 -1362.84 GPRESSAVG: 1436300 873.493 179.035 41.0014 160.315 585.465 15.8281 34.7931 9.35541 -1360.84 ENERGY: 1436300 6402.6481 12329.5915 5039.0080 241.8457 -113417.4179 1082.9553 0.7634 0.0000 35312.2225 -53008.3835 309.3837 -88320.6060 -52818.2314 310.4010 -12906.8167 -478.6796 455239.7186 39.2763 32.7068 LDB: ============= START OF LOAD BALANCING ============== 33458 LDB: TIME 33458 LOAD: AVG 1.54121 MAX 1.58354 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25781 LDB: TIME 33458 LOAD: AVG 1.54121 MAX 1.58354 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25781 LDB: ============== END OF LOAD BALANCING =============== 33458 SMD 1436400 -21.7687 -8.76605 -7.3174 0 0 -115.933 PRESSURE: 1436400 -11405.8 -308.033 -164.079 -308.033 -11914.5 -166.546 -173.459 -169.646 -13460.3 GPRESSURE: 1436400 905.728 -67.0678 -204.348 113.098 415.11 -178.43 -55.7083 42.6552 -1122.23 PRESSAVG: 1436400 792.04 57.6697 7.89723 57.6697 469.077 100.92 7.20592 95.2805 -1269.07 GPRESSAVG: 1436400 791.664 48.8859 -0.134472 70.9333 464.175 110.807 17.6947 89.2576 -1275.02 ENERGY: 1436400 6286.6330 12261.0173 4993.3096 255.0152 -113262.2830 1267.6129 1.4917 0.0000 35209.5616 -52987.6416 308.4843 -88197.2033 -52796.0393 309.5522 -12260.2113 66.2015 456324.8344 -2.6508 -6.3929 SMD 1436500 -21.3246 -8.56031 -8.09767 0 0 -61.7895 PRESSURE: 1436500 -11224.3 114.943 -111.835 114.943 -11496.1 82.5719 -122.024 82.5919 -12859.6 GPRESSURE: 1436500 866.091 39.9561 -217.877 109.815 470.245 122.469 -273.808 -10.4016 -795.398 PRESSAVG: 1436500 749.83 97.3356 112.468 97.3356 333.461 -67.1589 104.684 -67.6045 -1178.26 GPRESSAVG: 1436500 756.257 105.001 121.024 93.9797 329.722 -73.1262 89.7659 -70.7978 -1168.68 ENERGY: 1436500 6342.3198 12331.2983 5035.3047 252.9909 -113604.6635 1405.3928 1.6826 0.0000 35249.3680 -52986.3064 308.8330 -88235.6744 -52805.2364 309.4656 -11860.0044 180.3125 455990.9004 -31.6565 -27.5665 SMD 1436600 -20.5533 -8.09208 -8.48944 0 0 -34.6393 PRESSURE: 1436600 -11708.6 374.517 214.885 374.517 -11851.3 457.652 204.561 457.717 -13213.2 GPRESSURE: 1436600 342.041 256.819 -19.5202 353.453 274.449 203.712 48.3117 274.322 -1273.77 PRESSAVG: 1436600 691.475 196.082 56.2283 196.082 482.481 51.1272 46.5504 51.9345 -1112.57 GPRESSAVG: 1436600 685.414 194.363 47.0074 183.332 493.723 49.447 59.8205 64.4214 -1114.4 ENERGY: 1436600 6361.3397 12141.6907 4977.5220 240.7023 -113075.7982 1012.2619 1.4119 0.0000 35362.7258 -52978.1438 309.8262 -88340.8697 -52788.8125 309.1883 -12257.7066 -219.0922 457287.6886 20.4631 21.5793 SMD 1436700 -20.4476 -8.38217 -8.0636 0 0 -64.2956 PRESSURE: 1436700 -11973.8 49.3994 -141.12 49.3994 -11812.4 227.577 -147.813 232.898 -13357.5 GPRESSURE: 1436700 379.201 50.7751 -296.411 60.7077 350.471 71.7332 -158.062 239.289 -1040.58 PRESSAVG: 1436700 636.347 56.381 -49.1105 56.381 410.924 106.656 -57.606 108.194 -1018.46 GPRESSAVG: 1436700 645.499 48.1392 -42.0006 56.4629 412.659 100.105 -56.2708 103.435 -1025.91 ENERGY: 1436700 6333.7283 12180.6941 4961.6892 253.1854 -113254.1794 1306.1903 0.7212 0.0000 35230.1994 -52987.7714 308.6651 -88217.9708 -52794.5657 309.6039 -12381.1943 -103.6344 456429.5921 9.6050 10.7489 SMD 1436800 -20.9938 -7.9379 -8.24338 0 0 -51.8743 PRESSURE: 1436800 -11461.2 -18.6975 -13.1398 -18.6975 -11296.7 -205.334 -14.6549 -206.62 -13084.4 GPRESSURE: 1436800 602.678 109.414 103.593 56.3519 622.223 -120.867 159.923 85.025 -675.202 PRESSAVG: 1436800 645.594 65.5282 8.81265 65.5282 444.348 3.10774 7.35276 6.6956 -1170.11 GPRESSAVG: 1436800 642.065 58.365 0.4428 76.9401 437.69 11.3551 17.293 6.56617 -1169.35 ENERGY: 1436800 6337.8655 12116.9451 4999.7066 258.7729 -113387.9892 1532.4257 0.3865 0.0000 35204.3240 -52937.5629 308.4384 -88141.8869 -52748.6407 309.1497 -11947.4421 183.2331 457037.4196 -26.7214 -29.8662 SMD 1436900 -20.9188 -7.89609 -8.30988 0 0 -47.3238 PRESSURE: 1436900 -11866.9 110.948 59.9126 110.948 -11751.9 -256.644 61.1598 -256.565 -13506.2 GPRESSURE: 1436900 158.995 90.4123 45.4078 209.607 261.489 -189.949 164.323 -40.7289 -1371.16 PRESSAVG: 1436900 711.102 33.3604 54.7118 33.3604 474.128 -22.2291 55.4014 -23.9182 -1107.38 GPRESSAVG: 1436900 713.276 50.3331 60.4229 34.2726 473.242 -24.0542 54.7949 -40.6738 -1109.78 ENERGY: 1436900 6391.8674 12148.0328 5034.5317 245.6619 -113008.4254 1076.8271 0.4389 0.0000 35220.3459 -52890.7196 308.5788 -88111.0656 -52698.9539 309.4962 -12374.9886 -316.8909 457299.6340 25.9486 25.5799 SMD 1437000 -20.5934 -8.05881 -8.27353 0 0 -49.9185 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1437000 -11472.8 449.673 83.5406 449.673 -11672.9 -289.064 84.1735 -286.864 -13694.6 GPRESSURE: 1437000 671.282 375.825 122.871 106.43 508.333 -153.448 -103.808 -132.496 -1558.82 PRESSAVG: 1437000 652.557 131.45 53.4758 131.45 468.52 -114.412 53.3298 -117.764 -1163.14 GPRESSAVG: 1437000 654.852 119.291 51.6983 117.106 475.454 -125.476 44.3321 -107.55 -1162.71 TIMING: 1437000 CPU: 33429.9, 0.0233499/step Wall: 33429.9, 0.0233499/step, 29.596 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1437000 6301.4590 12225.9083 5030.9791 250.5556 -113171.2140 1087.8058 1.2484 0.0000 35353.5669 -52919.6907 309.7460 -88273.2577 -52731.6114 309.2996 -12280.0782 -126.4021 457122.5240 -14.0199 -10.8011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1437000 WRITING COORDINATES TO DCD FILE AT STEP 1437000 WRITING COORDINATES TO RESTART FILE AT STEP 1437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1437000 FINISHED WRITING RESTART VELOCITIES SMD 1437100 -21.0224 -8.27591 -8.13696 0 0 -59.477 PRESSURE: 1437100 -11173.6 520.935 68.0786 520.935 -11019.3 164.53 66.5109 157.966 -12923.5 GPRESSURE: 1437100 1088.16 349.554 194.146 245.935 1078.62 104.306 98.1692 191.685 -733.001 PRESSAVG: 1437100 764.702 231.705 -86.2651 231.705 429.404 41.6534 -87.5035 37.3195 -1215.39 GPRESSAVG: 1437100 766.646 234.174 -87.0156 231.69 427.168 56.5701 -95.2822 30.3297 -1209.43 ENERGY: 1437100 6332.3567 12239.2501 5023.3892 255.7716 -113395.7627 1410.7419 0.9404 0.0000 35273.5609 -52859.7518 309.0450 -88133.3127 -52672.8492 309.1792 -11705.4647 477.9267 455382.6007 -7.0952 -5.2041 SMD 1437200 -20.8824 -8.27491 -7.94854 0 0 -72.6375 PRESSURE: 1437200 -11441.1 210.124 279.965 210.124 -11956 318.849 273.669 314.789 -13158.2 GPRESSURE: 1437200 607.681 -14.2724 145.66 23.4807 286.405 132.117 205.934 167.148 -1368.55 PRESSAVG: 1437200 753.449 118.903 164.833 118.903 412.638 132.041 160.858 125.867 -1141.79 GPRESSAVG: 1437200 751.051 128.777 160.335 124.755 419.764 128.588 162.669 131.262 -1146.63 ENERGY: 1437200 6484.7369 12214.2931 5052.6209 261.9426 -112980.2688 1184.6103 1.1394 0.0000 34996.0541 -52784.8715 306.6137 -87780.9256 -52611.3088 309.2880 -12185.1119 -158.1559 455684.9738 8.0978 8.0608 SMD 1437300 -20.698 -8.87379 -8.02544 0 0 -67.3639 PRESSURE: 1437300 -11509.2 143.138 242.084 143.138 -12009 360.851 235.335 358.218 -12930.3 GPRESSURE: 1437300 793.618 129.605 166.654 162.448 153.322 327.775 345.504 311.837 -1170.65 PRESSAVG: 1437300 702.078 221.194 261.079 221.194 437.156 76.0132 252.898 72.3365 -1077.82 GPRESSAVG: 1437300 706.488 210.419 264.936 220.317 433.781 73.5204 250.567 78.1009 -1076.65 ENERGY: 1437300 6312.1890 12174.2502 5065.8496 256.8332 -112812.3976 888.4489 1.3177 0.0000 35253.2455 -52860.2633 308.8670 -88113.5088 -52669.0231 308.8431 -12149.4904 -74.5690 456736.5065 20.4700 21.2065 SMD 1437400 -20.8798 -8.94582 -7.95479 0 0 -72.342 PRESSURE: 1437400 -11765.1 59.4904 233.313 59.4904 -11626.7 163.842 218.443 161.02 -13660.2 GPRESSURE: 1437400 631.04 180.551 203.673 95.7596 605.29 129.932 106.633 182.792 -1546.87 PRESSAVG: 1437400 719.246 113.305 120.282 113.305 440.306 20.0035 107.359 16.371 -1189.74 GPRESSAVG: 1437400 718.902 113.416 111.306 119.713 444.23 21.8992 105.734 8.46039 -1189.47 ENERGY: 1437400 6377.6570 12228.8410 4971.8814 263.4644 -112938.5700 949.2677 1.2034 0.0000 35313.4204 -52832.8348 309.3942 -88146.2551 -52649.7289 310.0878 -12350.6514 -103.5134 455843.2225 -10.0631 -8.7795 SMD 1437500 -21.0331 -8.60646 -7.86791 0 0 -78.4478 PRESSURE: 1437500 -11755.3 209.946 375.705 209.946 -12303.1 -298.528 367.824 -295.528 -13494.3 GPRESSURE: 1437500 762.658 289.838 161.342 213.45 356.585 -209.45 -58.3214 -82.6309 -1530.54 PRESSAVG: 1437500 608.948 33.7065 86.6781 33.7065 566.925 20.6466 73.1724 21.8509 -1116.36 GPRESSAVG: 1437500 601.805 35.4591 93.5368 35.3263 568.059 22.1904 79.019 15.9823 -1115.8 ENERGY: 1437500 6448.3239 12222.7558 4992.9124 247.9777 -112931.3956 965.8957 0.3676 0.0000 35286.0546 -52767.1079 309.1545 -88053.1625 -52581.7212 310.0959 -12517.5649 -137.0988 455788.8588 19.8365 18.0221 SMD 1437600 -20.9286 -8.33278 -8.16009 0 0 -58.2171 PRESSURE: 1437600 -12291.1 269.156 102.899 269.156 -11297.2 -8.15096 90.9094 -2.30942 -13218.1 GPRESSURE: 1437600 635.148 155.703 117.259 308.997 1027.62 255.867 -49.9699 -88.4635 -1104.05 PRESSAVG: 1437600 631.989 81.9317 169.069 81.9317 472.576 25.8895 159.829 31.42 -1063.36 GPRESSAVG: 1437600 637.764 80.2819 181.666 77.0618 470.571 25.5955 157.858 31.4727 -1068.45 ENERGY: 1437600 6439.9877 12230.9535 5034.8295 242.1148 -113195.8359 1294.7062 0.5734 0.0000 35166.2543 -52786.4164 308.1048 -87952.6707 -52604.8430 310.1242 -12268.8111 186.2389 455103.1364 13.7338 13.2939 SMD 1437700 -20.7351 -8.28469 -8.34136 0 0 -45.692 PRESSURE: 1437700 -11282.4 201.687 -16.319 201.687 -12300.4 -337.057 -31.4787 -323.802 -13214.6 GPRESSURE: 1437700 1127.78 210.836 0.49315 96.9683 51.3238 14.1172 22.9947 -242.454 -1000.59 PRESSAVG: 1437700 639.055 73.7431 126.24 73.7431 436.088 24.8622 111.266 35.5939 -1122.01 GPRESSAVG: 1437700 638.13 79.6956 114.766 73.4473 426.66 17.9547 118.734 37.8903 -1117.93 ENERGY: 1437700 6451.4811 12202.9330 5004.0734 258.1832 -113264.0656 1236.3159 1.0495 0.0000 35243.0242 -52867.0053 308.7775 -88110.0295 -52688.3949 310.1310 -12265.7964 59.5029 455446.4896 -15.6224 -17.7143 SMD 1437800 -21.1639 -8.28047 -8.25063 0 0 -52.0655 PRESSURE: 1437800 -11224.4 -56.433 -283.335 -56.433 -12231.9 -41.1702 -302.974 -34.5705 -13658 GPRESSURE: 1437800 761.78 -87.9473 -89.4992 -100.549 224.156 74.8967 -98.1992 32.8834 -1745.39 PRESSAVG: 1437800 708.477 57.2856 68.4971 57.2856 463.142 -17.8111 52.455 -8.35345 -1120.38 GPRESSAVG: 1437800 701.433 53.1941 67.958 56.1273 466.611 -8.49967 39.5019 -7.71656 -1125.42 ENERGY: 1437800 6464.8651 12165.0345 5070.5517 246.2183 -113296.7391 1168.0658 1.2862 0.0000 35247.0684 -52933.6492 308.8129 -88180.7176 -52741.6648 309.2302 -12371.3984 -253.1525 456324.6053 17.0790 14.2065 SMD 1437900 -21.3381 -7.9771 -8.09481 0 0 -62.9613 PRESSURE: 1437900 -11051.6 -147.916 29.5113 -147.916 -12096.3 189.223 27.1341 190.924 -13213.5 GPRESSURE: 1437900 919.189 -125.201 21.2834 -160.706 177.266 20.0965 -8.72363 110.137 -1199.15 PRESSAVG: 1437900 812.568 -10.9565 -79.3032 -10.9565 486.765 -23.2677 -91.0886 -14.4836 -1174.9 GPRESSAVG: 1437900 807.735 -14.6367 -84.7357 -2.28152 488.365 -28.9264 -76.7776 -17.0727 -1171.89 ENERGY: 1437900 6396.3708 12243.1938 5034.0469 234.4848 -113178.4681 1029.4318 1.5793 0.0000 35315.3623 -52923.9984 309.4112 -88239.3607 -52733.8930 309.5430 -12120.4762 -34.2299 456242.9333 41.4787 41.4030 SMD 1438000 -21.2896 -7.66463 -7.80022 0 0 -83.4982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1438000 -11223.7 108.053 -20.975 108.053 -11681.2 -25.8086 -35.6802 -21.4255 -13197.6 GPRESSURE: 1438000 822.433 120.611 -190.636 104.78 353.417 -48.6442 33.3375 -56.7886 -1235.65 PRESSAVG: 1438000 716.033 22.9719 80.1291 22.9719 469.563 53.7178 71.9891 58.3079 -1142.6 GPRESSAVG: 1438000 720.474 35.4317 88.104 15.0231 470.418 49.5727 74.4266 67.9905 -1142.14 TIMING: 1438000 CPU: 33453.3, 0.0233714/step Wall: 33453.3, 0.0233714/step, 29.6167 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1438000 6333.8862 12319.6559 4955.1502 251.0642 -113444.3817 1370.1389 1.3958 0.0000 35355.5672 -52857.5234 309.7635 -88213.0905 -52665.5384 309.8620 -12034.1502 -19.9346 455556.4053 14.3308 16.2515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1438000 WRITING COORDINATES TO DCD FILE AT STEP 1438000 WRITING COORDINATES TO RESTART FILE AT STEP 1438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1438000 FINISHED WRITING RESTART VELOCITIES SMD 1438100 -21.0892 -8.25301 -7.60187 0 0 -97.3488 PRESSURE: 1438100 -11195.8 146.563 135.367 146.563 -11303.7 229.055 119.316 238.94 -13425.5 GPRESSURE: 1438100 971.597 139.855 93.9907 -190.622 637.217 -112.466 -57.2906 118.644 -1052.54 PRESSAVG: 1438100 827.173 107.608 34.1051 107.608 357.973 62.1922 20.2758 68.4539 -1242.4 GPRESSAVG: 1438100 825.995 106.623 31.6652 107.366 357.82 68.7807 13.4871 62.4551 -1238.02 ENERGY: 1438100 6289.4555 12350.9307 5042.2615 251.4900 -113340.1574 1235.0963 1.9978 0.0000 35272.4112 -52896.5144 309.0349 -88168.9256 -52707.0289 309.5010 -11975.0040 185.4244 456172.8740 -19.0837 -18.0675 SMD 1438200 -21.4227 -8.65693 -7.66041 0 0 -93.3515 PRESSURE: 1438200 -11478 147.291 442.34 147.291 -12565.5 595.207 435.09 592.249 -13300.9 GPRESSURE: 1438200 785.896 137.776 359.291 52.0529 60.8668 310.256 458.771 315.49 -1096.49 PRESSAVG: 1438200 708.86 67.5702 73.6648 67.5702 364.512 49.1588 63.7683 54.3762 -1152.88 GPRESSAVG: 1438200 711.537 72.5483 82.1096 57.3244 366.626 43.4179 56.6719 55.923 -1155.71 ENERGY: 1438200 6368.8677 12218.6072 5025.3715 255.0591 -113360.9151 1161.9003 1.1840 0.0000 35474.2188 -52855.7066 310.8030 -88329.9254 -52663.8516 309.2628 -12448.1601 -83.2432 455783.2012 -26.5018 -25.8501 SMD 1438300 -21.1726 -8.73672 -7.91911 0 0 -75.4467 PRESSURE: 1438300 -11232.8 96.0085 87.1681 96.0085 -11727.7 -128.315 85.7226 -137.138 -13191 GPRESSURE: 1438300 1090.83 73.0877 -12.315 87.1807 512.262 127.428 83.6021 -82.1659 -993.742 PRESSAVG: 1438300 899.978 49.8592 12.1953 49.8592 436.581 73.0353 5.0638 67.1324 -1257.47 GPRESSAVG: 1438300 898.696 38.4924 19.8822 56.9193 423.502 78.9748 8.71386 72.0009 -1256.02 ENERGY: 1438300 6480.4346 12361.0199 5003.5691 241.7045 -113594.3253 1285.1815 0.8279 0.0000 35333.2191 -52888.3688 309.5677 -88221.5879 -52706.5545 309.9394 -12050.5130 203.1171 454567.0524 26.3644 22.0587 SMD 1438400 -20.5984 -9.15225 -8.24495 0 0 -52.8768 PRESSURE: 1438400 -10772.5 182.403 237.195 182.403 -11187.8 38.2002 242.995 27.6026 -12628 GPRESSURE: 1438400 1320.12 182.63 148.565 179.802 843.796 -49.7191 226.244 65.9268 -456.773 PRESSAVG: 1438400 846.745 78.2985 50.7064 78.2985 297.161 57.3604 55.2983 45.4638 -1097.26 GPRESSAVG: 1438400 840.446 82.9854 35.8582 84.924 308.768 55.5946 52.4996 40.3793 -1102.53 ENERGY: 1438400 6313.7303 12304.4361 4993.3971 244.8367 -113247.2234 1329.4464 0.9170 0.0000 35224.0882 -52836.3716 308.6116 -88060.4598 -52651.3532 310.0876 -11529.4198 569.0470 455066.8953 15.5502 15.5614 SMD 1438500 -20.5582 -8.99537 -8.60479 0 0 -27.945 PRESSURE: 1438500 -11948 99.9924 -26.5847 99.9924 -11330.1 67.0539 -24.9165 64.3469 -13626.9 GPRESSURE: 1438500 228.426 212.367 -193.284 126.298 717.56 155.493 -186.676 21.421 -1477.37 PRESSAVG: 1438500 772.21 88.0265 98.8396 88.0265 430.146 -27.3596 104.023 -33.432 -1247.06 GPRESSAVG: 1438500 780.472 82.0338 94.1693 84.4666 426.559 -23.178 107.224 -26.1736 -1239.42 ENERGY: 1438500 6535.7451 12301.0458 4979.6540 239.5939 -113329.0974 1206.3830 1.3001 0.0000 35335.9835 -52729.3919 309.5919 -88065.3754 -52546.1234 310.0855 -12301.6552 -177.1281 454715.1886 -14.9009 -10.7978 SMD 1438600 -21.3533 -8.47777 -8.0763 0 0 -64.7338 PRESSURE: 1438600 -11589.4 153.763 498.879 153.763 -11667.9 216.482 496.549 218.505 -13410.3 GPRESSURE: 1438600 991.482 136.715 441.564 172.027 724.857 188.909 240.398 359.259 -1075.61 PRESSAVG: 1438600 858.748 63.7699 29.0679 63.7699 417.965 51.811 28.3451 50.6342 -1179.87 GPRESSAVG: 1438600 862.711 70.9691 36.6664 52.1268 420.986 56.2642 28.6 49.7481 -1178.96 ENERGY: 1438600 6389.8889 12369.7184 4991.5294 236.4516 -113352.5775 1032.7474 2.1135 0.0000 35573.3124 -52756.8159 311.6712 -88330.1283 -52568.9887 311.1554 -12222.5512 213.5767 454738.3275 32.2802 34.9135 SMD 1438700 -21.5915 -8.10819 -7.88557 0 0 -78.0547 PRESSURE: 1438700 -11244.9 360.057 249.459 360.057 -11594.1 -57.1821 237.269 -53.2517 -13336.9 GPRESSURE: 1438700 834.871 304.454 32.9606 353.728 682.026 31.4849 23.3133 47.6925 -1059.59 PRESSAVG: 1438700 820.761 128.581 51.2349 128.581 472.068 51.9722 43.9407 52.0994 -1345.44 GPRESSAVG: 1438700 815.935 122.616 42.215 146.575 468.341 42.7259 46.1389 38.3058 -1345.18 ENERGY: 1438700 6429.5417 12315.2298 5082.0996 260.7608 -113361.1305 1220.7065 2.3674 0.0000 35311.0967 -52739.3280 309.3739 -88050.4247 -52551.5032 310.7823 -12058.6141 152.4351 454841.5826 -17.5370 -20.3010 SMD 1438800 -21.0888 -8.32878 -7.855 0 0 -80.248 PRESSURE: 1438800 -11712.2 345.716 246.488 345.716 -11979.3 222.588 236.453 229.242 -13680.6 GPRESSURE: 1438800 369.629 422.123 206.962 230.791 18.7412 168.37 110.333 -19.2801 -1392.13 PRESSAVG: 1438800 819.659 102.293 25.1889 102.293 445.38 35.6423 17.7244 39.7669 -1264.76 GPRESSAVG: 1438800 820.57 104.304 30.3633 96.3963 447.704 36.2405 10.4313 40.9324 -1268.45 ENERGY: 1438800 6395.5978 12374.4945 5044.5546 252.8258 -112964.6957 843.7281 3.4034 0.0000 35466.8774 -52583.2142 310.7387 -88050.0916 -52403.0057 311.0315 -12457.3792 -334.5882 455234.2909 0.0930 -0.0571 SMD 1438900 -20.9933 -9.50742 -8.16117 0 0 -59.0455 PRESSURE: 1438900 -11578.5 70.9885 -140.231 70.9885 -11477.7 91.9446 -153.68 88.8284 -13899.5 GPRESSURE: 1438900 598.478 -8.73866 19.5591 120.954 442.33 -77.3041 -175.31 17.7982 -1581.46 PRESSAVG: 1438900 824.287 73.7336 148.022 73.7336 377.892 71.2724 135.749 73.274 -1094.12 GPRESSAVG: 1438900 821.929 69.5158 158.027 69.8137 376.482 71.539 138.85 68.2127 -1097.58 ENERGY: 1438900 6407.3594 12287.9684 5070.4594 245.4011 -113077.4975 1060.1742 1.7031 0.0000 35326.1687 -52678.2633 309.5059 -88004.4320 -52491.6877 310.8229 -12318.5857 -180.2181 455655.4673 36.0185 33.6114 SMD 1439000 -20.7646 -9.06342 -8.56122 0 0 -31.3195 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1439000 -11324.1 41.5668 14.4894 41.5668 -11070.8 1.47799 -9.93527 6.95198 -13572.8 GPRESSURE: 1439000 664.852 -70.7277 154.545 -1.40776 838.512 -61.1991 119.701 147.923 -1331.37 PRESSAVG: 1439000 811.918 34.8966 101.611 34.8966 347.045 177.278 79.9375 178.02 -1213.88 GPRESSAVG: 1439000 814.807 31.2991 90.4954 28.1675 336.396 174.995 83.0836 195.594 -1205.17 TIMING: 1439000 CPU: 33476.8, 0.0234657/step Wall: 33476.8, 0.0234657/step, 29.7297 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1439000 6341.1908 12312.6593 5051.0000 239.4733 -112978.4952 1051.4327 3.1987 0.0000 35253.9604 -52725.5800 308.8733 -87979.5403 -52537.1946 309.9070 -11989.2238 57.3314 454926.7142 -18.3044 -17.9900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1439000 WRITING COORDINATES TO DCD FILE AT STEP 1439000 WRITING COORDINATES TO RESTART FILE AT STEP 1439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1439000 FINISHED WRITING RESTART VELOCITIES SMD 1439100 -21.3832 -8.8698 -8.17139 0 0 -58.4741 PRESSURE: 1439100 -11341.9 46.132 12.9815 46.132 -11409.6 506.919 -3.11096 509.803 -13569.2 GPRESSURE: 1439100 613.856 108.572 -58.4078 109.559 447.67 247.341 144.585 336.782 -1567.84 PRESSAVG: 1439100 781.202 91.3562 156.681 91.3562 437.712 88.8087 131.308 93.9815 -1221.74 GPRESSAVG: 1439100 777.811 92.9933 162.497 91.717 449.829 92.205 136.342 97.2024 -1226.18 ENERGY: 1439100 6283.9475 12353.0677 5058.1763 236.5315 -112875.4574 970.1828 1.6280 0.0000 35266.4178 -52705.5058 308.9824 -87971.9236 -52518.0568 309.4951 -12106.8706 -168.7720 455552.8825 -0.9408 0.4862 SMD 1439200 -21.7993 -7.87579 -8.13387 0 0 -61.1506 PRESSURE: 1439200 -10997 313.179 -16.8258 313.179 -11234.2 -194.582 -28.7403 -183.403 -12970.6 GPRESSURE: 1439200 1281.63 261.486 -39.5114 347.337 970.953 -134.193 -127.37 -294.084 -866.116 PRESSAVG: 1439200 779.538 212.221 88.8746 212.221 504.672 28.464 76.1829 36.6351 -1321.14 GPRESSAVG: 1439200 779.621 215.895 95.1437 222.101 502.278 37.2579 71.7172 29.5903 -1315.86 ENERGY: 1439200 6350.2043 12358.2751 5055.2999 236.0656 -113496.5622 1342.5754 1.9579 0.0000 35423.9820 -52728.2021 310.3629 -88152.1841 -52537.6069 310.4162 -11733.9102 462.1557 454058.0664 -12.3083 -11.3191 SMD 1439300 -21.5412 -8.0244 -8.16904 0 0 -58.7765 PRESSURE: 1439300 -11095.4 10.2445 59.9438 10.2445 -11785.6 301.448 49.2213 312.57 -13499.1 GPRESSURE: 1439300 980.519 -41.0529 59.3388 -107.434 394.826 234.542 167.596 129.539 -1516.71 PRESSAVG: 1439300 679.653 232.601 43.7093 232.601 416.291 -60.0261 32.4357 -50.4748 -1133.67 GPRESSAVG: 1439300 682.129 227.29 29.8167 229.892 419.393 -73.8261 33.7117 -45.4318 -1137.5 ENERGY: 1439300 6409.8032 12234.5593 5037.5563 248.7879 -112933.0079 911.7273 0.9683 0.0000 35343.6656 -52745.9400 309.6592 -88089.6056 -52558.3912 310.6867 -12126.6988 -47.1207 455323.4486 -12.5756 -11.9942 SMD 1439400 -21.2842 -8.53774 -8.35406 0 0 -45.9908 PRESSURE: 1439400 -11152.5 -72.9406 -71.2767 -72.9406 -11684.1 175.05 -76.1187 182.633 -13544.8 GPRESSURE: 1439400 682.188 -122.529 -26.5572 -146.52 460.54 95.2246 52.8115 162.799 -1508.04 PRESSAVG: 1439400 832.252 93.649 79.2535 93.649 333.746 60.8928 74.1224 71.6106 -980.429 GPRESSAVG: 1439400 828.663 103.627 91.0881 91.4214 332.642 53.5261 76.3436 82.8015 -982.028 ENERGY: 1439400 6405.2919 12156.5459 5079.3728 254.9594 -113066.3882 944.6891 0.2158 0.0000 35439.8026 -52785.5107 310.5015 -88225.3133 -52592.1626 310.0742 -12127.1112 -121.7702 455205.5987 61.8565 59.7588 SMD 1439500 -21.249 -8.6098 -8.24423 0 0 -53.6911 PRESSURE: 1439500 -11664.7 107.196 -39.0106 107.196 -11569.3 79.0581 -52.9844 87.1155 -13565 GPRESSURE: 1439500 553.454 333.706 6.76807 184.443 387.871 229.198 -2.30487 72.0895 -1459.55 PRESSAVG: 1439500 784.761 151.591 -39.3392 151.591 239.624 75.2705 -47.4066 82.3563 -1141.53 GPRESSAVG: 1439500 797.745 142.966 -46.2054 147.247 239.604 82.1046 -47.0218 69.9189 -1139.6 ENERGY: 1439500 6406.9380 12266.8706 5036.8936 229.2189 -112895.9924 894.9652 0.5816 0.0000 35211.0765 -52849.4481 308.4976 -88060.5246 -52665.9575 310.4773 -12266.3410 -172.7402 454980.6248 -39.0482 -34.0848 SMD 1439600 -21.1018 -8.6117 -7.91632 0 0 -76.5435 PRESSURE: 1439600 -11530.6 -100.454 167.891 -100.454 -11970 -254.842 150.693 -245.893 -13515.4 GPRESSURE: 1439600 748.308 -43.712 125.152 38.5452 446.261 -56.9193 229.649 -55.1051 -1177.9 PRESSAVG: 1439600 899.562 -27.2732 21.2104 -27.2732 362.006 77.9677 2.70216 87.8611 -1156.41 GPRESSAVG: 1439600 895.651 -27.4214 16.6663 -22.9349 370.75 90.6032 2.68839 86.2508 -1153.64 ENERGY: 1439600 6463.4794 12334.2252 5024.1370 251.1617 -113327.4898 1203.2443 1.0241 0.0000 35303.0000 -52747.2181 309.3029 -88050.2181 -52571.4772 309.9351 -12338.6620 5.5565 454106.5413 35.0538 37.5871 SMD 1439700 -21.1282 -8.33521 -7.86768 0 0 -79.9924 PRESSURE: 1439700 -10987.9 107.236 261.021 107.236 -12110.7 -155.731 243.393 -147.465 -13584.9 GPRESSURE: 1439700 972.461 203.594 197.646 149.274 283.808 -20.3374 274.077 -94.5821 -1349.31 PRESSAVG: 1439700 872.374 66.1073 -7.60528 66.1073 445.324 0.103589 -27.1197 6.84216 -1315.73 GPRESSAVG: 1439700 867.084 75.0259 3.60743 72.255 437.209 -2.33095 -25.63 11.3706 -1313.44 ENERGY: 1439700 6425.0097 12283.9562 5070.4317 227.5013 -113213.7975 1119.1164 1.3184 0.0000 35329.6079 -52756.8559 309.5361 -88086.4638 -52568.1162 310.0509 -12227.8315 -31.0139 455450.6660 0.6546 -3.0475 SMD 1439800 -20.9874 -8.132 -7.7783 0 0 -86.272 PRESSURE: 1439800 -11226.3 82.0655 -12.0208 82.0655 -11414.4 126.583 -25.8707 137.494 -13183.9 GPRESSURE: 1439800 794.655 -91.7757 -108.562 55.0806 813.544 101.053 -95.6128 170.424 -1084.43 PRESSAVG: 1439800 803.359 158.518 -16.4127 158.518 439.422 -39.0067 -33.1563 -27.121 -1240.45 GPRESSAVG: 1439800 802.317 160.973 -16.8072 150.924 439.72 -45.7613 -39.3376 -34.9588 -1244.76 ENERGY: 1439800 6410.4812 12301.9078 5021.8162 244.6748 -113289.3331 1162.8000 1.0149 0.0000 35331.8118 -52814.8264 309.5554 -88146.6382 -52626.0854 309.6878 -11941.5301 174.5905 454503.3054 0.7771 -0.9085 SMD 1439900 -20.7443 -8.63683 -8.32404 0 0 -48.4242 PRESSURE: 1439900 -11726.7 424.006 13.6065 424.006 -12385.5 -335.062 -5.77082 -322.898 -13532.2 GPRESSURE: 1439900 326.534 321.53 144.329 248.366 -169.762 -215.9 63.9953 -267.082 -1266.91 PRESSAVG: 1439900 810.993 61.8904 -42.3562 61.8904 219.271 -102.429 -62.8346 -87.8375 -1084.58 GPRESSAVG: 1439900 818.951 52.852 -43.9416 62.2716 220.763 -92.8108 -67.8715 -92.4369 -1087.18 ENERGY: 1439900 6417.3443 12238.4996 5101.4823 250.4509 -113074.9882 975.2193 1.6717 0.0000 35187.5407 -52902.7794 308.2913 -88090.3200 -52712.1288 309.8685 -12548.1375 -370.0466 456034.3678 -18.1067 -15.8229 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1440000 -20.5341 -8.27634 -8.29225 0 0 -50.7025 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1440000 -12011.7 480.577 -52.7088 480.577 -12286.7 -256.415 -70.9168 -252.168 -13277.8 GPRESSURE: 1440000 422.063 165.318 -71.7182 291.085 149.2 -251.723 -34.0307 -108.401 -1184.6 PRESSAVG: 1440000 814.637 153.312 -30.8841 153.312 353.868 -73.5889 -51.1949 -70.3678 -1153.67 GPRESSAVG: 1440000 810.991 159.734 -42.3396 154.638 353.877 -77.9125 -42.0294 -68.8165 -1153.24 TIMING: 1440000 CPU: 33500.2, 0.0234177/step Wall: 33500.2, 0.0234177/step, 29.6624 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440000 6393.3955 12281.7353 5069.5842 244.5923 -113234.7806 1071.7942 1.1396 0.0000 35223.4013 -52949.1383 308.6055 -88172.5396 -52766.0973 309.5680 -12525.4033 -204.4451 455535.8191 4.9455 3.8762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1440000 WRITING COORDINATES TO DCD FILE AT STEP 1440000 WRITING COORDINATES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART VELOCITIES SMD 1440100 -20.7783 -8.08612 -8.14898 0 0 -60.7263 PRESSURE: 1440100 -11555.4 148.44 55.9513 148.44 -11366.2 79.4532 51.486 85.2159 -13231.6 GPRESSURE: 1440100 545.601 70.508 26.901 246.86 744.731 204.39 -12.711 138.721 -1160.74 PRESSAVG: 1440100 641.046 123.413 11.3595 123.413 437.874 -23.7216 -2.22371 -20.2808 -1145.8 GPRESSAVG: 1440100 635.413 115.382 18.3457 130.858 427.568 -28.1282 -8.77235 -22.2971 -1145.8 ENERGY: 1440100 6378.7123 12295.8030 5031.0546 259.8951 -113230.0572 1002.5404 1.2367 0.0000 35389.3950 -52871.4201 310.0599 -88260.8151 -52675.5485 310.1946 -12051.0920 43.1963 455351.2316 -22.2942 -27.6074 SMD 1440200 -21.4529 -8.10726 -8.1326 0 0 -61.9335 PRESSURE: 1440200 -11842.6 418.39 -142.169 418.39 -11971.9 -251.566 -139.007 -253.787 -12701.9 GPRESSURE: 1440200 421.497 256.539 -58.2611 458.423 483.442 -118.273 -143.236 -105.289 -836.765 PRESSAVG: 1440200 614.951 170.927 -31.9865 170.927 503.141 -67.1445 -29.5236 -63.5243 -1059.09 GPRESSAVG: 1440200 617.016 169.632 -25.0415 167.23 514.879 -67.0983 -43.3384 -58.2049 -1064.71 ENERGY: 1440200 6450.3744 12228.7830 5041.4030 259.2930 -113346.8576 1173.0789 1.8020 0.0000 35270.5781 -52921.5451 309.0189 -88192.1233 -52736.0534 309.8733 -12172.1442 22.7246 454961.5863 19.6658 22.3959 LDB: ============= START OF LOAD BALANCING ============== 33549.3 LDB: ============== END OF LOAD BALANCING =============== 33549.3 SMD 1440300 -21.247 -8.27943 -8.28162 0 0 -51.6496 PRESSURE: 1440300 -11967.9 393.16 23.0564 393.16 -11701.3 -253.653 20.7965 -258.153 -13604.4 GPRESSURE: 1440300 394.206 168.396 -49.8018 220.218 626.718 -129.904 67.0698 14.284 -1463.78 PRESSAVG: 1440300 678.839 204.063 32.3266 204.063 511.446 -109.944 33.6815 -112.709 -1217.11 GPRESSAVG: 1440300 687.643 210.662 22.515 204.734 509.829 -109.619 48.2491 -120.06 -1220.3 ENERGY: 1440300 6463.3301 12297.3413 5082.8547 241.7619 -113661.8141 1319.7467 1.3804 0.0000 35283.6635 -52971.7355 309.1335 -88255.3990 -52789.8226 309.5851 -12424.5283 -147.6182 455722.4335 -8.9432 -7.6093 LDB: ============= START OF LOAD BALANCING ============== 33551.7 LDB: TIME 33551.7 LOAD: AVG 1.54541 MAX 1.60566 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26199 LDB: TIME 33551.7 LOAD: AVG 1.54541 MAX 1.60566 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26199 LDB: ============== END OF LOAD BALANCING =============== 33551.7 SMD 1440400 -21.2179 -8.4178 -8.66121 0 0 -25.3451 PRESSURE: 1440400 -11399.9 168.199 -108.269 168.199 -11352.9 19.0784 -110.906 7.9134 -13024.4 GPRESSURE: 1440400 814.236 -17.922 -178.613 276.559 600.839 130.364 -313.685 270.125 -918.04 PRESSAVG: 1440400 762.403 150.978 -12.9314 150.978 401.294 2.06376 -14.2707 -7.28053 -1255.65 GPRESSAVG: 1440400 758.757 151.437 -5.77186 149.006 394.855 -3.13569 -18.5452 -9.1866 -1243.68 ENERGY: 1440400 6487.2069 12266.3790 5089.1834 247.9302 -113452.3112 1108.2695 1.0540 0.0000 35185.5575 -53066.7308 308.2740 -88252.2883 -52879.7341 309.8464 -11925.7137 165.6783 455077.8407 -30.6528 -30.0240 SMD 1440500 -20.8033 -8.2655 -8.41435 0 0 -42.5666 PRESSURE: 1440500 -11635.2 255.699 -167.692 255.699 -11687.6 -145.171 -169.806 -151.874 -13320.9 GPRESSURE: 1440500 606.168 330.288 -171.554 317.445 436.412 -106.826 -245.936 46.949 -1207.08 PRESSAVG: 1440500 805.771 202.869 -42.8078 202.869 449.703 -175.597 -46.4385 -183.512 -1184.91 GPRESSAVG: 1440500 803.908 201.512 -52.7736 202.773 456.873 -169.093 -41.8896 -183.082 -1189.9 ENERGY: 1440500 6461.5641 12208.4233 5115.0458 238.1287 -113542.9392 1305.4211 1.2385 0.0000 35177.8071 -53035.3106 308.2061 -88213.1177 -52856.1607 309.5641 -12214.5411 -54.8323 454790.7343 23.5228 23.6276 SMD 1440600 -21.0638 -8.30474 -7.90228 0 0 -78.2142 PRESSURE: 1440600 -11055.1 -333.796 175.147 -333.796 -11495.7 -10.2152 175.986 -12.8536 -13358.6 GPRESSURE: 1440600 1127.35 -238.41 119.533 -112.852 709.56 -26.5487 165.005 79.0401 -1209.66 PRESSAVG: 1440600 755.824 188.806 235.371 188.806 508.022 -110.195 235.763 -114.48 -1252.2 GPRESSAVG: 1440600 754.593 188.271 231.489 193.538 511.903 -113.06 238.854 -105.286 -1249.73 ENERGY: 1440600 6450.5340 12247.5895 5052.0464 246.3828 -113509.5301 1193.0738 0.3463 0.0000 35423.0828 -52896.4746 310.3550 -88319.5574 -52709.7080 309.8023 -11969.7949 209.0845 455655.2806 3.8828 5.5894 SMD 1440700 -21.4245 -8.11064 -7.97168 0 0 -73.4613 PRESSURE: 1440700 -11771.8 101.926 -164.875 101.926 -11435.8 6.39151 -165.915 13.7786 -13804.9 GPRESSURE: 1440700 387.156 181.971 -145.212 -36.5233 411.56 -36.7864 -50.5848 118.327 -1435.59 PRESSAVG: 1440700 701.584 105.67 133.325 105.67 488.662 14.5353 137.733 15.3284 -1211.26 GPRESSAVG: 1440700 703.819 98.8964 139.675 102.047 484.376 16.8091 131.341 12.2324 -1204.55 ENERGY: 1440700 6423.6301 12243.0636 5034.6108 239.4643 -113333.0314 1094.7462 0.6075 0.0000 35433.0944 -52863.8146 310.4427 -88296.9090 -52672.4477 310.2487 -12337.4839 -212.2918 456305.2811 -7.0040 -5.4514 SMD 1440800 -21.3248 -8.07962 -8.23734 0 0 -55.0729 PRESSURE: 1440800 -11489.9 292.98 -172.255 292.98 -11841.6 175.587 -169.247 180.539 -14088.1 GPRESSURE: 1440800 722.192 267.912 -187.774 222.803 370.703 109.395 -264.728 139.249 -1635.36 PRESSAVG: 1440800 701.459 123.975 130.887 123.975 587.726 12.0856 131.572 20.6571 -1161.93 GPRESSAVG: 1440800 699.256 121.479 135.877 125.918 590.883 6.82154 136.857 19.1449 -1168.53 ENERGY: 1440800 6510.8241 12341.0000 5042.5342 209.9978 -113603.0749 1327.8916 1.9699 0.0000 35310.8734 -52857.9840 309.3719 -88168.8574 -52671.9739 309.7881 -12473.1940 -180.8208 456520.3222 42.4171 40.5363 SMD 1440900 -21.7982 -7.75315 -8.25833 0 0 -53.6842 PRESSURE: 1440900 -11675.4 35.7732 -52.7513 35.7732 -12280.3 36.6752 -54.1898 35.3295 -13400.8 GPRESSURE: 1440900 694.634 9.54346 97.7903 190.943 422.433 -44.7294 109.399 280.611 -1275.21 PRESSAVG: 1440900 689.301 115.56 50.3956 115.56 482.272 -55.6841 51.2253 -49.9507 -1236.98 GPRESSAVG: 1440900 692.045 125.983 45.9966 124.66 486.073 -50.2649 66.2581 -45.6872 -1241.24 ENERGY: 1440900 6491.7811 12291.0115 5047.4725 241.2785 -113915.1473 1543.3100 1.2915 0.0000 35501.3231 -52797.6791 311.0405 -88299.0022 -52611.9384 310.8517 -12452.1581 -52.7139 455982.8724 -21.8020 -21.0402 SMD 1441000 -21.8378 -8.31054 -7.86835 0 0 -80.849 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1441000 -12172.8 384.63 13.1936 384.63 -12188.1 220.81 14.1401 216.969 -13440.9 GPRESSURE: 1441000 641.24 40.08 49.7387 313.91 240.948 305.2 80.0682 183.576 -1206.9 PRESSAVG: 1441000 804.593 209.216 106.504 209.216 425.384 94.5913 109.902 92.6084 -1242.39 GPRESSAVG: 1441000 798.993 201.73 107.837 201.891 429.263 101.306 108.056 98.0212 -1241.39 TIMING: 1441000 CPU: 33523.6, 0.0234221/step Wall: 33523.6, 0.0234221/step, 29.6615 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1441000 6444.6889 12232.4562 5086.6175 240.3321 -113872.4123 1548.3697 0.5341 0.0000 35503.6093 -52815.8045 311.0605 -88319.4137 -52632.1432 311.0393 -12600.5842 -108.2388 456070.2121 -4.1376 -4.3779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1441000 WRITING COORDINATES TO DCD FILE AT STEP 1441000 WRITING COORDINATES TO RESTART FILE AT STEP 1441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1441000 FINISHED WRITING RESTART VELOCITIES SMD 1441100 -20.9735 -8.4853 -8.50189 0 0 -36.9007 PRESSURE: 1441100 -11556.6 330.982 -49.9547 330.982 -12106.6 76.8656 -52.2601 76.0424 -13618 GPRESSURE: 1441100 501.975 -22.6066 270.399 183.046 74.7858 -101.613 270.724 97.8236 -1296.66 PRESSAVG: 1441100 703.763 173.004 152.706 173.004 466.798 -18.0107 151.975 -20.2162 -1115.66 GPRESSAVG: 1441100 704.521 169.39 164.085 159.868 452.344 -23.0562 137.496 -24.592 -1108.76 ENERGY: 1441100 6413.7856 12255.9493 5026.1458 256.4650 -113379.9395 1111.8484 0.6871 0.0000 35441.0093 -52874.0490 310.5121 -88315.0584 -52679.8841 310.4600 -12427.0744 -239.9654 456311.6169 18.2997 16.0347 SMD 1441200 -20.7313 -8.05599 -8.26693 0 0 -53.295 PRESSURE: 1441200 -11438.6 182.247 -194.608 182.247 -11849.8 -469.879 -196.829 -469.225 -12925.7 GPRESSURE: 1441200 759.529 92.3352 -21.6273 216.407 411.057 -320.321 -21.4918 -316.257 -757.459 PRESSAVG: 1441200 735.874 187.152 54.5604 187.152 487.802 -121.344 54.2342 -121.268 -1134.57 GPRESSAVG: 1441200 734.877 197.464 43.3057 185.995 483.902 -127.29 42.0085 -126.312 -1136.61 ENERGY: 1441200 6371.3907 12355.7785 5114.3631 244.0015 -113568.1715 1369.1114 0.8295 0.0000 35263.0271 -52849.6697 308.9527 -88112.6968 -52659.3991 310.2564 -12071.3767 137.7090 454512.9865 29.7029 27.3891 SMD 1441300 -21.226 -7.9988 -7.74214 0 0 -89.8269 PRESSURE: 1441300 -10984.7 298.085 299.411 298.085 -11413.6 -104.94 299.832 -100.26 -12644.5 GPRESSURE: 1441300 1423.35 273.623 316.004 176.303 1038.37 33.1683 56.4066 -167.724 -389.819 PRESSAVG: 1441300 667.749 184.801 57.9072 184.801 337.554 -40.8694 59.7863 -35.6979 -1067.49 GPRESSAVG: 1441300 670.367 195.808 59.7216 196.752 345.951 -42.2307 65.9869 -34.7807 -1066.9 ENERGY: 1441300 6515.8295 12421.1574 4990.7091 251.6210 -113741.4886 1507.6192 0.8631 0.0000 35265.5651 -52788.1242 308.9749 -88053.6893 -52602.6241 310.3113 -11680.9162 690.6359 454495.9782 -20.7294 -16.8610 SMD 1441400 -21.2794 -8.82717 -7.51456 0 0 -105.708 PRESSURE: 1441400 -11854 252.918 -244.43 252.918 -12255.6 -313.774 -244.616 -310.903 -13724.5 GPRESSURE: 1441400 326.793 24.9043 -83.0267 29.2618 -121.538 -267.105 -102.755 -413.873 -1688.56 PRESSAVG: 1441400 704.07 175.682 104.369 175.682 468.946 -85.0015 104.978 -79.493 -1077.99 GPRESSAVG: 1441400 698.369 158.668 103.225 174.912 465.654 -69.6284 111.713 -73.5814 -1080.06 ENERGY: 1441400 6462.9806 12453.1443 5058.8460 265.0766 -113097.5816 883.8447 0.6036 0.0000 35132.2178 -52840.8681 307.8066 -87973.0859 -52654.2934 310.5355 -12611.3721 -494.4361 456656.5872 31.6747 27.9861 SMD 1441500 -21.3899 -8.76178 -7.59338 0 0 -100.301 PRESSURE: 1441500 -11290.6 22.4905 41.4494 22.4905 -11988.4 -427.063 27.9128 -424.949 -12965.8 GPRESSURE: 1441500 906.64 240.711 -127.242 210.354 345.864 -323.937 -90.9195 -301.79 -867.564 PRESSAVG: 1441500 635.247 167.31 -67.8874 167.31 382.928 5.64843 -74.5572 7.16911 -1048.35 GPRESSAVG: 1441500 640.685 184.467 -69.4315 170.16 384.991 1.90711 -80.9682 11.2676 -1043.96 ENERGY: 1441500 6437.9773 12228.0636 5047.0930 260.2139 -113517.9496 1194.5225 1.7674 0.0000 35495.8627 -52852.4491 310.9927 -88348.3118 -52668.7294 310.4239 -12081.6018 128.3134 455576.8438 -10.0589 -6.0935 SMD 1441600 -21.4495 -8.74895 -7.8509 0 0 -82.4785 PRESSURE: 1441600 -11689.9 267.942 308.509 267.942 -11521.7 -231.414 297.211 -227.881 -12706.3 GPRESSURE: 1441600 450.129 278.319 229.593 167.932 458.96 -18.3817 195.415 45.3726 -869.056 PRESSAVG: 1441600 691.098 158.251 -20.1044 158.251 441.522 -19.9645 -32.653 -17.064 -1057.19 GPRESSAVG: 1441600 692.641 148.732 -27.7271 151.334 435.233 -22.9058 -32.9331 -41.3249 -1064.62 ENERGY: 1441600 6425.4888 12297.2194 5077.9683 262.8804 -113308.7447 1163.8650 1.2685 0.0000 35219.0760 -52860.9784 308.5676 -88080.0543 -52674.4684 310.3483 -11972.6377 13.3446 455655.5331 25.1452 21.0853 SMD 1441700 -20.9601 -8.28272 -8.21588 0 0 -57.1895 PRESSURE: 1441700 -11667.9 182.19 97.3908 182.19 -12010.9 -189.966 86.5447 -185.363 -13208.8 GPRESSURE: 1441700 502.287 230.039 86.9057 190.56 233.781 108.347 116.073 -53.3767 -1198.53 PRESSAVG: 1441700 665.583 55.078 15.0763 55.078 402.061 -83.4892 -0.968456 -79.3671 -1026.28 GPRESSAVG: 1441700 661.854 57.0756 23.6929 58.0019 403.11 -85.6718 1.9815 -64.4744 -1030.75 ENERGY: 1441700 6388.5176 12279.7811 5072.5943 240.8548 -113250.4319 1037.4801 1.2011 0.0000 35306.7664 -52923.2366 309.3359 -88230.0030 -52732.3435 309.0210 -12295.8764 -154.1526 454754.0936 13.7871 11.4048 SMD 1441800 -21.365 -8.56647 -8.14608 0 0 -62.1088 PRESSURE: 1441800 -11450.5 222.639 -173.006 222.639 -11542.5 -158.832 -187.977 -163.16 -12696.7 GPRESSURE: 1441800 762.143 122.156 -111.771 140.946 667.528 -22.4063 -204.06 -34.1852 -727.971 PRESSAVG: 1441800 582.67 118.362 -6.05253 118.362 396.963 -28.0345 -18.3334 -32.054 -992.688 GPRESSAVG: 1441800 592.661 109.397 -5.24943 131.143 400.487 -20.5995 -11.7065 -39.602 -984.731 ENERGY: 1441800 6330.7361 12264.2506 5080.3603 252.8328 -113374.2833 1217.0067 2.5126 0.0000 35346.5815 -52880.0028 309.6848 -88226.5842 -52687.0592 309.9965 -11896.5483 233.9000 454511.0504 -4.3516 2.8058 SMD 1441900 -21.5132 -8.55197 -7.81155 0 0 -85.4209 PRESSURE: 1441900 -11363.7 -101.477 -22.5885 -101.477 -12199.6 26.6471 -28.6737 34.7021 -13494.1 GPRESSURE: 1441900 676.135 4.12867 -81.4368 132.639 69.517 109.387 -80.0997 -98.4303 -1423.31 PRESSAVG: 1441900 639.756 143.215 -41.7998 143.215 301.404 -16.9478 -54.5786 -12.0196 -939.839 GPRESSAVG: 1441900 631.559 139.26 -44.7439 126.696 297.55 -21.6763 -59.2265 1.89884 -931.109 ENERGY: 1441900 6378.7749 12164.8424 5018.7923 253.7632 -113164.5836 983.8803 0.6972 0.0000 35589.8310 -52774.0023 311.8160 -88363.8333 -52581.9294 310.1426 -12352.4653 -225.8857 455616.4173 0.4403 -0.6666 SMD 1442000 -21.0039 -8.63622 -7.89393 0 0 -79.7665 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1442000 -11862 -457.45 100.212 -457.45 -12322.8 140.568 85.3523 158.336 -13792.6 GPRESSURE: 1442000 147.718 -180.259 309.102 46.5546 1.60524 127.73 125.529 73.7243 -1707.97 PRESSAVG: 1442000 682.751 121.063 54.9887 121.063 374.346 -12.2652 44.1381 0.174434 -1074.5 GPRESSAVG: 1442000 681.238 127.334 61.5117 139.305 373.967 -13.0605 41.4396 -3.54748 -1080.47 TIMING: 1442000 CPU: 33547, 0.0233426/step Wall: 33547, 0.0233426/step, 29.5543 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1442000 6437.8666 12265.4538 5050.0187 252.3782 -112899.4579 814.2386 1.2238 0.0000 35273.7565 -52804.5218 309.0467 -88078.2783 -52622.1460 309.3489 -12659.1480 -519.5500 455988.7777 -5.8012 -8.4206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1442000 WRITING COORDINATES TO DCD FILE AT STEP 1442000 WRITING COORDINATES TO RESTART FILE AT STEP 1442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1442000 FINISHED WRITING RESTART VELOCITIES SMD 1442100 -20.7585 -8.2371 -7.56199 0 0 -102.899 PRESSURE: 1442100 -11212.4 151.549 -175.979 151.549 -11835 -97.3885 -193.105 -90.5944 -13208.1 GPRESSURE: 1442100 1095.49 -2.51501 37.292 164.369 739.736 -161.718 12.3986 -200.517 -820.898 PRESSAVG: 1442100 768.504 84.4005 91.0825 84.4005 401.457 -58.2694 77.8389 -47.8737 -1095.41 GPRESSAVG: 1442100 769.578 74.2977 87.3863 81.9099 408.662 -65.8802 92.5038 -53.5238 -1100.78 ENERGY: 1442100 6317.0052 12328.9489 5075.6732 249.4963 -113575.4078 1300.5998 0.8141 0.0000 35565.1167 -52737.7538 311.5994 -88302.8704 -52546.8385 310.4209 -12085.1868 338.1079 454655.9744 24.8516 25.8193 SMD 1442200 -21.1245 -8.05392 -7.52581 0 0 -105.482 PRESSURE: 1442200 -11463.4 329.902 38.3618 329.902 -11867.7 18.7889 12.7649 23.6416 -13108.2 GPRESSURE: 1442200 822.693 193.388 -85.315 288.839 553.255 -64.1055 60.2135 158.661 -927.122 PRESSAVG: 1442200 692.336 103.038 -35.5289 103.038 340.031 -75.3677 -58.241 -70.0794 -1031.45 GPRESSAVG: 1442200 700.994 117.637 -32.5158 84.4894 333.341 -69.3876 -64.2721 -69.5315 -1026.34 ENERGY: 1442200 6332.2798 12284.6201 5040.6573 265.8608 -113105.7883 1089.8945 1.6974 0.0000 35460.0074 -52630.7709 310.6785 -88090.7784 -52441.5478 310.0482 -12146.4433 149.6087 454440.6174 0.3049 2.6638 SMD 1442300 -21.163 -8.25027 -7.9752 0 0 -74.3285 PRESSURE: 1442300 -11239.4 255.979 -19.158 255.979 -11250.6 -135.407 -32.5589 -133.327 -12563 GPRESSURE: 1442300 952.142 311.257 43.3711 226.07 678.144 -45.3115 -111.725 -85.4137 -608.717 PRESSAVG: 1442300 620.979 109.369 -23.6219 109.369 239.897 14.1127 -41.9248 19.2521 -841.592 GPRESSAVG: 1442300 614.184 109.884 -34.0592 111.086 244.888 16.0157 -45.8462 18.6356 -848.752 ENERGY: 1442300 6335.9177 12344.6721 5111.7581 261.1817 -112977.1033 1016.9610 0.9800 0.0000 35328.4665 -52577.1662 309.5261 -87905.6328 -52391.4414 310.7685 -11684.3440 340.5227 455261.2664 6.4279 3.4402 SMD 1442400 -21.5244 -8.18535 -8.33078 0 0 -49.693 PRESSURE: 1442400 -12018.6 165.512 159.498 165.512 -12478.3 42.8066 143.982 45.8406 -13315 GPRESSURE: 1442400 262.694 55.7167 3.50934 20.1688 -159.003 54.4602 189.775 32.0935 -1163.45 PRESSAVG: 1442400 747.723 37.6226 -28.2521 37.6226 382.834 -0.174294 -45.0186 2.65417 -1020.75 GPRESSAVG: 1442400 747.063 41.6601 -26.0537 43.6538 381.174 -7.39374 -36.8429 6.90937 -1022.89 ENERGY: 1442400 6420.7067 12235.1811 5057.8138 259.2631 -113219.2872 1142.9932 0.8366 0.0000 35593.9811 -52508.5115 311.8523 -88102.4927 -52320.9178 310.8013 -12603.9850 -353.2540 456734.4587 36.6014 35.1151 SMD 1442500 -21.2279 -8.02141 -8.32899 0 0 -49.8869 PRESSURE: 1442500 -11472.9 -6.72806 276.243 -6.72806 -11428.7 -222.62 265.572 -216.391 -12719.4 GPRESSURE: 1442500 668.798 7.42746 92.4627 -47.1771 499.219 -161.367 107.879 -179 -619.873 PRESSAVG: 1442500 586.511 -21.551 3.63552 -21.551 319.513 -3.24416 -5.37139 5.55884 -984.632 GPRESSAVG: 1442500 581.789 -31.6057 3.36061 -15.3634 323.784 7.18953 -7.07334 -3.84457 -980.097 ENERGY: 1442500 6444.0237 12314.7434 5015.8511 251.0385 -113351.4559 1311.6180 1.8400 0.0000 35580.6404 -52431.7008 311.7354 -88012.3412 -52251.7636 311.5743 -11873.6521 182.7146 455945.3362 -26.2027 -24.8414 SMD 1442600 -21.2801 -8.19553 -8.2382 0 0 -56.2638 PRESSURE: 1442600 -11326.8 -365.717 106.318 -365.717 -11449.7 8.2682 99.1609 12.8015 -12946.9 GPRESSURE: 1442600 686.739 -77.3203 123.752 -122.67 525.569 -225.93 -2.78362 23.7519 -886.67 PRESSAVG: 1442600 598.031 -61.0969 50.2925 -61.0969 400.564 -133.593 45.2005 -127.737 -909.244 GPRESSAVG: 1442600 600.8 -54.4729 57.7733 -63.7485 403.326 -136.767 33.3525 -127.024 -903.549 ENERGY: 1442600 6308.9520 12290.9355 5079.4896 249.4618 -113129.1274 1183.5108 0.8171 0.0000 35518.0222 -52497.9384 311.1868 -88015.9607 -52307.3233 311.3046 -11907.8271 108.5461 455706.7562 29.7837 33.5259 SMD 1442700 -21.0145 -7.92841 -7.68048 0 0 -95.0832 PRESSURE: 1442700 -11410.7 231.738 -306.092 231.738 -11554.8 349.564 -309.93 355.483 -13215.3 GPRESSURE: 1442700 980.019 248.55 -28.0713 131.132 574.683 114.056 -204.729 451.779 -953.665 PRESSAVG: 1442700 775.752 2.56976 59.7579 2.56976 294.148 -8.03363 53.6691 -3.81032 -1114.67 GPRESSAVG: 1442700 780.154 10.3784 54.4066 3.50508 297.276 -19.5501 54.2439 -6.87206 -1110.01 ENERGY: 1442700 6415.9268 12246.5988 5011.7476 250.9131 -113633.3841 1585.9291 0.8893 0.0000 35521.3861 -52599.9932 311.2163 -88121.3793 -52424.2100 311.6850 -12060.2682 200.3458 456044.5664 -14.9250 -10.8610 SMD 1442800 -20.9173 -8.27309 -7.51531 0 0 -106.628 PRESSURE: 1442800 -12013.2 -326.377 -380.451 -326.377 -11462 345.289 -393.586 351.441 -13168.4 GPRESSURE: 1442800 349.218 -49.4753 -40.0111 -130.151 331.515 279.305 -148.096 286.457 -1139.78 PRESSAVG: 1442800 746.841 17.2249 -175.084 17.2249 353.67 86.4372 -182.97 94.5286 -1079.93 GPRESSAVG: 1442800 745.506 5.27166 -172.829 13.7551 349.535 87.8102 -169.165 114.694 -1089.18 ENERGY: 1442800 6451.9581 12303.9619 4976.1063 265.9083 -113118.5579 1150.6700 1.0100 0.0000 35391.1978 -52577.7455 310.0757 -87968.9433 -52395.3736 311.1187 -12214.5263 -153.0144 458187.9756 6.8587 1.9535 SMD 1442900 -21.0456 -8.27377 -7.92616 0 0 -78.153 PRESSURE: 1442900 -11780.8 -60.4981 -178.326 -60.4981 -11583.2 -118.771 -190.704 -112.002 -12971.3 GPRESSURE: 1442900 657.297 108.417 -163.08 110.034 572.077 -163.009 -87.1604 40.8681 -808.241 PRESSAVG: 1442900 664.049 59.2331 -16.8421 59.2331 346.644 32.2156 -29.067 40.1867 -963.915 GPRESSAVG: 1442900 659.876 59.2143 -14.9422 65.3216 344.398 41.6572 -42.1169 28.4652 -960.511 ENERGY: 1442900 6381.2101 12262.5879 4970.8379 241.7213 -113387.1059 1398.3085 1.3033 0.0000 35520.0587 -52611.0781 311.2047 -88131.1368 -52421.6480 310.9658 -12111.7647 140.3775 456871.3481 15.5926 14.5875 SMD 1443000 -21.3113 -8.35931 -8.33807 0 0 -49.6033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1443000 -11598.3 25.5717 -69.4315 25.5717 -11889.6 270.951 -82.0518 273.021 -12422.4 GPRESSURE: 1443000 604.86 -60.1095 -55.6249 -137.725 312.097 259.742 -58.4962 285.988 -730.642 PRESSAVG: 1443000 565.911 -32.841 -26.7324 -32.841 397.115 75.2202 -38.3716 78.8624 -1030.06 GPRESSAVG: 1443000 569.62 -28.7542 -34.6756 -40.6567 397.028 72.814 -33.9773 71.2188 -1035.45 TIMING: 1443000 CPU: 33570.3, 0.0233503/step Wall: 33570.3, 0.0233503/step, 29.5576 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1443000 6386.9138 12419.7077 4999.3085 250.7355 -113247.9393 1146.0857 1.4863 0.0000 35426.1788 -52617.5229 310.3821 -88043.7017 -52434.0480 310.6748 -11970.1253 62.1051 457046.9003 -22.3458 -22.9337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1443000 WRITING COORDINATES TO DCD FILE AT STEP 1443000 WRITING COORDINATES TO RESTART FILE AT STEP 1443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1443000 FINISHED WRITING RESTART VELOCITIES SMD 1443100 -21.4686 -8.04813 -8.30194 0 0 -52.1827 PRESSURE: 1443100 -11753.1 213.004 -177.683 213.004 -11864.9 193.064 -195.644 203.081 -12757.6 GPRESSURE: 1443100 285.522 -31.2093 -82.4953 55.8126 236.899 54.8722 -136.001 175.533 -1242.26 PRESSAVG: 1443100 600.285 34.4257 -20.7671 34.4257 346.448 125.967 -36.6091 131.676 -943.112 GPRESSAVG: 1443100 605.095 32.6237 -9.90104 38.8549 341.214 128.907 -33.2183 132.488 -942.475 ENERGY: 1443100 6385.4162 12313.8486 4988.4000 243.5975 -112900.8328 985.3166 2.4265 0.0000 35397.4607 -52584.3667 310.1305 -87981.8274 -52390.5253 310.9567 -12125.2125 -239.9463 456949.4948 1.2069 1.2779 SMD 1443200 -21.4543 -7.60004 -8.53912 0 0 -35.7736 PRESSURE: 1443200 -11753 619.503 -385.721 619.503 -11849.9 -249.583 -398.233 -245.794 -13039.3 GPRESSURE: 1443200 644.275 279.396 -207.852 421.885 146.741 -196.453 -313.62 -114.07 -953.487 PRESSAVG: 1443200 640.722 119.896 -44.3898 119.896 339.125 74.4109 -59.9968 81.2374 -956.57 GPRESSAVG: 1443200 628.907 120.176 -47.1408 106.605 340.29 67.2918 -65.0522 83.8124 -946.481 ENERGY: 1443200 6366.7145 12280.9604 5051.6362 244.4084 -112956.6675 1045.1168 1.7783 0.0000 35299.9233 -52666.1296 309.2760 -87966.0530 -52477.0573 310.3327 -12214.0646 -54.1572 456228.3424 7.7589 7.5723 SMD 1443300 -21.2419 -7.79423 -9.01733 0 0 -2.61732 PRESSURE: 1443300 -11888.9 162.114 57.2922 162.114 -11932.6 -77.2292 56.178 -73.201 -13153.8 GPRESSURE: 1443300 674.129 62.8972 231.125 111.242 221.051 38.6066 316.642 -55.4515 -960.261 PRESSAVG: 1443300 643.009 87.7537 -24.594 87.7537 316.392 7.00249 -31.2632 13.7515 -958.483 GPRESSAVG: 1443300 649.291 86.1103 -26.7177 95.8918 317.123 8.07252 -26.4401 17.3851 -955.705 ENERGY: 1443300 6369.7432 12324.1036 5027.3715 236.3633 -113142.7896 1147.8054 2.3953 0.0000 35328.4810 -52706.5263 309.5262 -88035.0073 -52514.6992 310.4166 -12325.1131 -21.6938 455999.4952 0.3063 3.5695 SMD 1443400 -21.6059 -7.8795 -8.81002 0 0 -17.0903 PRESSURE: 1443400 -11094.1 416.977 -244.593 416.977 -11583.1 32.4266 -242.616 32.8706 -12892.3 GPRESSURE: 1443400 931.911 275.818 214.593 296.762 463.943 150.439 -114.283 82.0827 -866.749 PRESSAVG: 1443400 637.143 93.1961 15.3901 93.1961 302.642 59.1779 13.635 60.9001 -975.472 GPRESSAVG: 1443400 632.367 92.1812 17.3116 92.5809 298.728 65.089 9.30633 57.229 -982.541 ENERGY: 1443400 6397.9301 12233.8566 5046.6600 241.8020 -113035.0408 1050.2953 0.8138 0.0000 35310.6108 -52753.0723 309.3696 -88063.6831 -52574.6809 309.9808 -11856.4935 176.3683 456512.5528 -11.8955 -17.1486 SMD 1443500 -21.2159 -7.43177 -8.63709 0 0 -29.1752 PRESSURE: 1443500 -11463.9 -213.497 36.5397 -213.497 -11956.6 -7.88736 42.124 -15.5989 -13471.7 GPRESSURE: 1443500 431.408 -124.542 81.9838 -61.6324 344.265 -18.5235 179.976 -28.342 -1156.91 PRESSAVG: 1443500 631.398 101.106 -12.8164 101.106 330.663 -12.9766 -13.74 -17.2324 -940.425 GPRESSAVG: 1443500 631.732 108.57 -22.7099 109.318 336.778 -12.2847 -24.8212 -13.462 -943.381 ENERGY: 1443500 6353.0849 12429.5520 5009.3326 250.7779 -113145.9595 1020.4565 1.0179 0.0000 35322.7625 -52758.9752 309.4761 -88081.7378 -52575.1990 309.8332 -12297.4113 -127.0791 456036.9665 7.2121 8.3764 SMD 1443600 -20.6561 -7.88129 -8.58151 0 0 -33.1057 PRESSURE: 1443600 -11001.1 -165.759 -115.463 -165.759 -11745.1 -289.816 -124.877 -287.375 -12831.3 GPRESSURE: 1443600 1114.76 -305.982 -189.451 -175.803 443.626 -293.543 -153.402 -425.78 -662.104 PRESSAVG: 1443600 734.349 -30.1263 -8.98355 -30.1263 278.023 -37.8665 -11.8863 -40.6827 -974.936 GPRESSAVG: 1443600 734.935 -33.1036 -8.54229 -30.0709 281.469 -46.9486 -9.22538 -51.1292 -973.484 ENERGY: 1443600 6386.1088 12311.2822 5051.5320 262.3801 -113147.3489 1025.9494 0.9457 0.0000 35461.0472 -52648.1035 310.6876 -88109.1507 -52460.5694 310.2745 -11859.1896 298.7605 454685.6975 12.4786 14.3065 SMD 1443700 -20.7004 -8.36054 -8.21844 0 0 -58.4015 PRESSURE: 1443700 -11653.1 -31.7679 -282.114 -31.7679 -12134.8 -21.8196 -294.341 -11.2213 -13639.9 GPRESSURE: 1443700 357.229 -18.8648 -167.932 -42.6512 -118.729 -39.0425 -289.071 -211.097 -1725.18 PRESSAVG: 1443700 769.67 68.4674 -7.73044 68.4674 288.49 -45.9003 -21.2562 -39.3829 -1023.31 GPRESSAVG: 1443700 777.844 66.4194 -11.0263 76.1034 279.656 -48.1101 -20.9807 -30.4745 -1024.34 ENERGY: 1443700 6423.4680 12334.0393 5005.2080 267.9233 -112594.5879 608.6455 1.3280 0.0000 35350.2508 -52603.7250 309.7169 -87953.9758 -52423.8725 310.8348 -12475.9430 -495.5605 456737.6443 11.6152 11.0548 SMD 1443800 -21.0763 -8.74622 -7.69327 0 0 -94.9588 PRESSURE: 1443800 -11641.1 -317.358 -44.5666 -317.358 -11893.6 84.3325 -64.075 97.0756 -12589.6 GPRESSURE: 1443800 975.354 20.8315 111.232 -237.619 419.53 331.827 -0.982709 112.616 -561.753 PRESSAVG: 1443800 677.19 5.8906 -26.6726 5.8906 392.91 -86.936 -45.5118 -74.7679 -1001.65 GPRESSAVG: 1443800 679.004 17.4456 -15.9431 -16.1109 402.68 -73.4919 -38.7831 -68.527 -1004.17 ENERGY: 1443800 6433.1566 12297.7887 5035.4296 254.3602 -113345.5659 1296.9702 2.1853 0.0000 35430.5346 -52595.1406 310.4203 -88025.6752 -52410.0184 310.5210 -12041.4505 277.7105 454924.9372 22.8158 25.8375 SMD 1443900 -21.0249 -8.84285 -7.51943 0 0 -107.107 PRESSURE: 1443900 -11588.3 -334.606 -68.6016 -334.606 -11547.8 188.737 -63.9213 188.655 -12887 GPRESSURE: 1443900 1041.15 -280.294 44.9284 -273.038 779.56 23.3379 -126.656 -12.3164 -835.079 PRESSAVG: 1443900 699.119 -113.192 -8.24688 -113.192 539.392 17.3365 -15.5205 21.882 -1232.12 GPRESSAVG: 1443900 692.219 -118.246 -11.3703 -106.554 542.595 14.4543 -15.348 18.5705 -1226.38 ENERGY: 1443900 6397.3303 12211.6549 4980.9104 241.2030 -113241.7732 1244.8160 1.4402 0.0000 35523.3938 -52641.0245 311.2339 -88164.4183 -52450.5965 310.2596 -12007.7128 328.5433 454674.9563 2.1299 2.8113 SMD 1444000 -20.9195 -8.36189 -7.63122 0 0 -99.4088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1444000 -12522.1 138.52 169.384 138.52 -11570.2 -139.305 162.228 -144.453 -13240.1 GPRESSURE: 1444000 241.947 20.1544 -48.7557 -20.2647 582.092 -68.52 28.8304 -100.997 -1292.58 PRESSAVG: 1444000 577.658 21.6584 -5.69113 21.6584 441.313 34.4166 -7.88139 33.8254 -1044.06 GPRESSAVG: 1444000 582.463 13.1097 -6.598 29.0526 438.333 37.832 -3.24855 32.5387 -1047.05 TIMING: 1444000 CPU: 33593.7, 0.0234094/step Wall: 33593.7, 0.0234094/step, 29.6259 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1444000 6335.4690 12237.4126 5043.2805 232.4833 -112979.1557 976.0257 1.7104 0.0000 35454.0024 -52698.7718 310.6259 -88152.7742 -52504.9499 310.5057 -12444.1372 -156.1794 455737.1991 -8.3613 -8.7503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1444000 WRITING COORDINATES TO DCD FILE AT STEP 1444000 WRITING COORDINATES TO RESTART FILE AT STEP 1444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1444000 FINISHED WRITING RESTART VELOCITIES SMD 1444100 -20.955 -8.67015 -8.17364 0 0 -61.792 PRESSURE: 1444100 -11968.9 206.188 -141.816 206.188 -11929.8 -388.766 -159.203 -383.666 -13370.5 GPRESSURE: 1444100 719.984 276.15 -216.7 58.7441 564.805 -380.444 -302.42 -452.544 -1176.91 PRESSAVG: 1444100 518.428 59.5997 -26.6134 59.5997 558.741 -7.44214 -39.2511 -9.91789 -1021.76 GPRESSAVG: 1444100 516.058 63.723 -31.7417 48.6327 555.328 -14.9104 -43.2899 -7.75387 -1020.73 ENERGY: 1444100 6509.9979 12236.0750 5041.3129 257.0821 -113322.8193 1225.8713 1.0278 0.0000 35369.0163 -52682.4361 309.8813 -88051.4524 -52495.0692 309.7650 -12423.0572 35.9591 455561.8389 18.4704 16.8847 SMD 1444200 -21.0939 -8.15625 -8.4349 0 0 -43.7089 PRESSURE: 1444200 -11959.8 178.553 371.256 178.553 -11748.9 52.4811 357.456 53.0731 -12953.2 GPRESSURE: 1444200 458.299 240.39 171.221 358.491 255.467 130.437 352.117 38.0415 -1167.33 PRESSAVG: 1444200 511.172 30.0524 -82.2853 30.0524 336.21 -38.9478 -101.145 -36.887 -857.939 GPRESSAVG: 1444200 506.547 25.5524 -74.6701 40.453 328.069 -32.5364 -106.452 -32.9823 -855.995 ENERGY: 1444200 6385.9879 12278.2878 4997.6466 255.6552 -112969.7193 937.5401 1.3355 0.0000 35324.9438 -52788.3223 309.4952 -88113.2661 -52598.5758 309.9552 -12220.6361 -151.1869 455026.0470 -3.5188 -7.1262 LDB: ============= START OF LOAD BALANCING ============== 33642.8 LDB: ============== END OF LOAD BALANCING =============== 33642.8 SMD 1444300 -21.0251 -8.60654 -8.74489 0 0 -22.2413 PRESSURE: 1444300 -11675.2 343.466 -118.164 343.466 -11677.8 -270.71 -132.224 -276.545 -13186.5 GPRESSURE: 1444300 344.157 276.058 19.4833 303.376 165.699 -178.257 -74.3718 -147.141 -1401.99 PRESSAVG: 1444300 512.928 37.7768 -17.3496 37.7768 446.564 30.8006 -31.8324 29.5503 -909.23 GPRESSAVG: 1444300 511.524 38.2346 -13.9292 38.5961 437.395 14.5044 -26.5314 28.9453 -908.341 ENERGY: 1444300 6548.5420 12311.9415 5020.8901 243.7125 -112868.0569 789.1334 2.5539 0.0000 35179.2794 -52772.0042 308.2190 -87951.2836 -52583.8098 310.2188 -12179.8386 -297.3784 454657.0338 16.7542 13.5260 LDB: ============= START OF LOAD BALANCING ============== 33645.1 LDB: TIME 33645.1 LOAD: AVG 1.54145 MAX 1.59144 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2588 LDB: TIME 33645.1 LOAD: AVG 1.54145 MAX 1.59144 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2588 LDB: ============== END OF LOAD BALANCING =============== 33645.1 SMD 1444400 -20.9917 -8.17379 -8.7585 0 0 -21.3647 PRESSURE: 1444400 -11059.8 -170.141 -38.3351 -170.141 -11054.8 -94.8773 -41.9557 -102.668 -12338 GPRESSURE: 1444400 1094.93 -149.347 -157.284 161.81 896.617 -69.7376 43.6883 -131.376 -596.183 PRESSAVG: 1444400 594.204 51.9413 19.4496 51.9413 404.984 23.0723 9.94789 14.7383 -931.052 GPRESSAVG: 1444400 591.721 45.4462 24.7219 53.4757 425.763 34.1364 5.82216 4.57961 -933.309 ENERGY: 1444400 6378.5522 12328.5995 5040.6721 266.8321 -113116.8657 1118.4969 1.1546 0.0000 35228.1930 -52754.3653 308.6475 -87982.5583 -52564.3874 309.7689 -11484.1926 465.1198 455031.7478 22.7119 28.0584 SMD 1444500 -21.2421 -8.44773 -8.83607 0 0 -16.0447 PRESSURE: 1444500 -11502.3 -48.2903 91.7299 -48.2903 -11659.6 -25.624 79.2172 -30.9789 -13592.2 GPRESSURE: 1444500 834.829 -67.3085 123.457 -75.1587 380.727 40.7296 83.1285 -71.7856 -1379.93 PRESSAVG: 1444500 604.967 -24.695 -121.616 -24.695 446.571 11.4074 -130.765 2.16024 -1007.88 GPRESSAVG: 1444500 612.619 -23.1869 -121.522 -31.3514 442.578 4.98102 -129.167 15.651 -1008.96 ENERGY: 1444500 6417.8915 12180.2224 5088.3338 264.6521 -113303.9511 1080.7749 1.3118 0.0000 35447.7431 -52823.0214 310.5711 -88270.7646 -52629.9642 309.8961 -12251.3575 -54.7916 455283.3074 14.5512 15.4107 SMD 1444600 -21.3734 -8.42216 -8.15286 0 0 -63.5827 PRESSURE: 1444600 -11746.6 -339.082 136.053 -339.082 -12043.9 -55.354 115.339 -65.7262 -13361.5 GPRESSURE: 1444600 858.27 -27.621 156.336 -163.232 213.756 107.55 -71.1447 -61.1642 -987.323 PRESSAVG: 1444600 610.031 -44.7075 -19.9542 -44.7075 479.299 -54.7047 -35.2742 -63.3621 -1036.69 GPRESSAVG: 1444600 615.624 -39.2947 -29.1679 -43.1718 477.154 -49.9895 -42.8878 -62.0318 -1033.77 ENERGY: 1444600 6478.4830 12244.0404 5056.6874 277.4376 -113314.3169 1084.0240 1.8446 0.0000 35442.6709 -52729.1290 310.5266 -88171.7999 -52538.8962 310.3130 -12384.0241 28.2345 454580.5820 17.5473 19.6685 SMD 1444700 -21.4201 -8.60143 -7.80562 0 0 -87.7783 PRESSURE: 1444700 -11355.6 43.9934 -355.679 43.9934 -12076.7 -668.235 -373.018 -673.207 -13806.4 GPRESSURE: 1444700 820.977 171.467 -50.7764 -43.8216 300.438 -322.724 -93.2956 -426.094 -1347.82 PRESSAVG: 1444700 581.745 66.1318 -3.64704 66.1318 357.881 -139.178 -23.3424 -145.911 -999.808 GPRESSAVG: 1444700 586.929 61.6282 -5.22562 62.4857 352.793 -131.048 -9.91695 -147.689 -1004.72 ENERGY: 1444700 6352.2460 12288.1491 5106.4718 249.5481 -113254.7240 1151.0788 1.8503 0.0000 35278.8210 -52826.5589 309.0911 -88105.3799 -52637.4034 309.6065 -12412.8978 -75.4694 455534.3330 -20.0605 -21.6657 SMD 1444800 -21.2267 -8.18131 -7.95071 0 0 -77.7669 PRESSURE: 1444800 -11335.3 -200.6 45.5284 -200.6 -12175.2 53.3154 29.9475 56.8981 -13595.3 GPRESSURE: 1444800 864.07 -0.472199 -12.37 -315.648 294.85 258.506 -82.332 213.229 -1421.32 PRESSAVG: 1444800 703.736 1.61438 -84.9794 1.61438 369.665 -85.4233 -102.489 -82.5835 -1101.91 GPRESSAVG: 1444800 692.367 7.84091 -64.8362 8.08906 374.722 -96.9634 -111.993 -82.9152 -1095.54 ENERGY: 1444800 6561.2129 12149.5055 5014.8406 228.8132 -113222.6151 1167.1948 2.0077 0.0000 35288.7498 -52810.2906 309.1781 -88099.0404 -52631.8918 310.0252 -12368.5816 -87.4652 455587.3146 -9.5044 -9.4843 SMD 1444900 -21.3549 -8.26933 -7.90179 0 0 -81.2358 PRESSURE: 1444900 -11345.8 270.86 16.4986 270.86 -11481.5 168.834 0.9006 166.88 -13653.3 GPRESSURE: 1444900 741.455 148.55 2.65712 31.3907 611.38 151.167 -84.4935 191.532 -1671.89 PRESSAVG: 1444900 669.985 5.13923 -66.9739 5.13922 536.69 22.1965 -82.488 23.663 -1126.05 GPRESSAVG: 1444900 670.756 4.51365 -87.472 6.46877 533.002 23.4034 -83.5129 20.862 -1133.34 ENERGY: 1444900 6464.1097 12284.8349 5029.8917 246.5076 -113190.9966 1191.6938 1.9465 0.0000 35201.2041 -52770.8083 308.4111 -87972.0124 -52589.8794 310.1110 -12160.1992 -106.3531 455855.3281 26.8764 23.4725 SMD 1445000 -21.6855 -8.12045 -7.83394 0 0 -86.0188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1445000 -10630.5 -29.1041 88.8607 -29.1041 -11378.5 -345.299 80.3568 -348.416 -12686.7 GPRESSURE: 1445000 1429.01 -172.97 135.108 88.2438 708.617 -139.379 -2.48002 -74.5998 -643.365 PRESSAVG: 1445000 795.389 -43.5871 -94.798 -43.5871 445.043 -56.1477 -107.686 -59.9557 -1278.87 GPRESSAVG: 1445000 791.741 -45.8444 -92.1867 -53.483 449.189 -45.9658 -103.151 -72.8022 -1283.37 TIMING: 1445000 CPU: 33617, 0.0233077/step Wall: 33617, 0.0233077/step, 29.4907 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1445000 6382.9391 12224.3906 5001.3054 275.8602 -113545.8295 1422.8527 1.1997 0.0000 35413.7956 -52823.4861 310.2737 -88237.2817 -52643.4107 309.6514 -11565.2216 498.0884 454338.3101 -12.8137 -14.1473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1445000 WRITING COORDINATES TO DCD FILE AT STEP 1445000 WRITING COORDINATES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART VELOCITIES SMD 1445100 -21.7804 -8.60151 -7.90963 0 0 -80.8296 PRESSURE: 1445100 -11906.8 -250.678 -193.905 -250.678 -11930.2 119.902 -181.441 120.029 -13462.1 GPRESSURE: 1445100 56.2476 -136.934 -124.243 14.5914 18.6827 48.2389 -21.7413 60.2697 -1514.8 PRESSAVG: 1445100 630.43 53.3956 -75.1767 53.3956 485.104 -29.9149 -71.0604 -31.273 -1141.91 GPRESSAVG: 1445100 628.367 61.7416 -63.7107 55.0124 482.929 -30.8154 -70.1677 -32.1925 -1137.77 ENERGY: 1445100 6530.2482 12264.0181 5005.9640 264.3596 -113357.5869 1004.6537 0.8596 0.0000 35456.1996 -52831.2842 310.6452 -88287.4838 -52645.9823 310.2518 -12433.0329 -479.9553 455987.0874 -8.7910 -8.8242 SMD 1445200 -20.9143 -8.64857 -8.131 0 0 -65.5188 PRESSURE: 1445200 -11710.9 -35.7192 -166.408 -35.7192 -11685.1 446.443 -150.367 449.825 -13394 GPRESSURE: 1445200 459.827 82.5529 159.356 60.2904 370.778 370.629 71.0001 216.125 -1297.52 PRESSAVG: 1445200 613.589 -35.9544 -12.2068 -35.9544 378.604 38.8063 0.457625 40.1388 -981.724 GPRESSAVG: 1445200 617.7 -36.9652 -23.1276 -29.2971 385.569 28.0958 1.02372 45.6986 -978.705 ENERGY: 1445200 6425.8226 12165.6708 4980.9698 256.4636 -113126.9419 1044.2037 0.6002 0.0000 35373.8509 -52879.3603 309.9237 -88253.2112 -52692.3526 309.9186 -12263.3129 -155.6386 455627.6177 3.4895 8.1880 SMD 1445300 -20.2689 -8.32634 -8.25994 0 0 -56.6293 PRESSURE: 1445300 -11503.4 -413.136 -100.872 -413.136 -11516.5 197.008 -92.4079 199.26 -12886.8 GPRESSURE: 1445300 642.371 -104.495 -88.9996 -126.521 566.316 -20.8264 37.6923 113.825 -868.937 PRESSAVG: 1445300 533.121 22.616 -21.8453 22.616 520.969 126.346 -9.15985 130.108 -1088.42 GPRESSAVG: 1445300 536.839 38.5695 -21.6111 16.6935 518.088 137.032 -20.3924 132.906 -1088.18 ENERGY: 1445300 6368.9780 12261.3344 5023.4512 226.0714 -113073.1852 1074.9730 0.7191 0.0000 35230.8238 -52886.8344 308.6706 -88117.6582 -52701.5812 309.3015 -11968.8897 113.2499 455083.9767 -11.4434 -11.0846 SMD 1445400 -20.0781 -7.88813 -8.28305 0 0 -55.0933 PRESSURE: 1445400 -11759 -204.968 -168.133 -204.968 -12481.3 231.063 -156.098 234.013 -12958 GPRESSURE: 1445400 480.798 51.012 -129.408 -21.9709 98.4679 74.5851 36.8064 89.2373 -956.156 PRESSAVG: 1445400 648.862 -0.922743 -13.3205 -0.922743 418.99 75.9088 -2.24856 79.8825 -1005.47 GPRESSAVG: 1445400 652.562 -28.4924 -17.5121 6.40311 421.096 79.8384 2.83346 76.9049 -1008.48 ENERGY: 1445400 6533.8920 12192.8574 5042.4915 241.5405 -113352.8785 1308.2415 0.7701 0.0000 35263.2759 -52769.8095 308.9549 -88033.0854 -52590.5659 309.5952 -12399.4363 -125.6298 455629.2854 20.7930 21.7267 SMD 1445500 -20.2364 -8.18849 -8.45658 0 0 -43.1064 PRESSURE: 1445500 -11496 -167.193 -372.42 -167.193 -11750.7 214.467 -361.804 208.574 -13143.3 GPRESSURE: 1445500 699.577 -74.1342 -207.098 28.9189 314.926 108.947 -224.162 263.779 -1100.53 PRESSAVG: 1445500 585.409 11.0938 1.33881 11.0938 303.675 69.8973 15.5402 66.4311 -976.464 GPRESSAVG: 1445500 584.736 26.0705 0.10084 7.81757 299.622 66.7781 25.0108 68.3161 -971.69 ENERGY: 1445500 6359.3098 12230.4795 5015.0416 249.7924 -113170.4134 1107.2051 0.6898 0.0000 35489.3058 -52718.5893 310.9352 -88207.8951 -52523.3070 310.6132 -12130.0156 -28.6770 455844.5224 -29.1267 -29.1106 SMD 1445600 -20.7537 -8.14457 -8.38919 0 0 -47.858 PRESSURE: 1445600 -11963.9 188.972 37.2553 188.972 -11778.1 263.881 46.188 257.243 -13198.8 GPRESSURE: 1445600 448.863 296.269 -59.9162 211.799 354.953 189.386 -11.309 304.682 -1306.27 PRESSAVG: 1445600 644.331 22.8235 -151.096 22.8235 444.934 142.614 -141.819 136.57 -1046.47 GPRESSAVG: 1445600 640.998 23.3367 -138.596 16.8802 440.958 135.87 -151.175 130.995 -1053.75 ENERGY: 1445600 6440.5010 12328.0229 5023.9748 249.1307 -113210.1589 1186.0997 0.5157 0.0000 35337.6932 -52644.2209 309.6069 -87981.9141 -52461.0243 310.3939 -12313.5724 -167.4834 455647.9423 14.2647 9.4017 SMD 1445700 -21.2118 -7.81627 -8.19454 0 0 -61.4513 PRESSURE: 1445700 -11646.8 148.206 49.4872 148.206 -12424 296.068 55.7901 290.369 -13381.5 GPRESSURE: 1445700 838.433 313.849 -40.6423 188.356 -149.057 107.411 16.2611 223.91 -1409.84 PRESSAVG: 1445700 703.302 65.11 -91.9151 65.11 314.696 86.3685 -82.9672 80.4135 -1018.37 GPRESSAVG: 1445700 700.402 57.9876 -90.1108 73.6476 319.541 77.6784 -80.2793 88.2713 -1023.24 ENERGY: 1445700 6456.6689 12357.5882 5058.3070 238.6321 -113110.9547 1085.2549 0.6450 0.0000 35222.0076 -52691.8510 308.5933 -87913.8586 -52510.8588 310.4543 -12484.1055 -240.1561 455982.1295 -0.1251 -1.0986 SMD 1445800 -20.7612 -8.09058 -8.29011 0 0 -54.881 PRESSURE: 1445800 -11052.1 116.482 -158.083 116.482 -11552.5 568.613 -146.022 557.419 -13593.6 GPRESSURE: 1445800 948.832 29.7368 -157.546 34.3883 285.425 536.559 -45.3167 540.876 -1425.94 PRESSAVG: 1445800 620.501 114.898 -80.4092 114.898 382.517 111.593 -66.489 105.931 -992.205 GPRESSAVG: 1445800 629.049 123.039 -83.5963 112.148 378.964 120.817 -55.1162 99.5671 -985.897 ENERGY: 1445800 6401.4853 12306.3948 5025.7222 236.8356 -113023.7214 1041.8801 0.8050 0.0000 35285.8748 -52724.7235 309.1529 -88010.5983 -52534.0334 310.0006 -12066.0580 -63.8949 455601.5061 3.6044 7.3720 SMD 1445900 -20.5126 -8.27945 -8.48686 0 0 -41.2801 PRESSURE: 1445900 -11836.1 -15.1273 -228.84 -15.1273 -11420.2 201.67 -224.574 206.342 -12935 GPRESSURE: 1445900 991.054 -301.217 -122.716 -63.5579 865.682 185.395 -269.439 108.768 -590.328 PRESSAVG: 1445900 638.169 51.3846 -54.7569 51.3846 423.672 96.9002 -46.5983 94.6278 -1012.06 GPRESSAVG: 1445900 629.849 43.4172 -49.0973 40.8127 423.765 95.7442 -56.0753 112.811 -1002.79 ENERGY: 1445900 6430.3888 12165.2237 5073.9899 275.4616 -113338.5963 1379.0545 0.9441 0.0000 35290.8824 -52722.6514 309.1968 -88013.5337 -52530.8472 309.8418 -12063.7780 422.1358 454611.5077 16.5939 16.9421 SMD 1446000 -20.7681 -8.43747 -8.54143 0 0 -37.558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1446000 -12065.7 79.144 81.4421 79.144 -12314.6 7.50832 77.0386 22.1857 -12793.8 GPRESSURE: 1446000 700.963 -175.248 -29.2826 31.4123 114.91 101.576 135.845 169.774 -983.003 PRESSAVG: 1446000 607.577 38.9922 -1.66178 38.9922 321.911 126.677 -0.298286 132.352 -957.229 GPRESSAVG: 1446000 615.352 39.4514 -14.5348 41.8347 316.208 128.689 -5.1782 122.021 -965.156 TIMING: 1446000 CPU: 33640.4, 0.0233403/step Wall: 33640.4, 0.0233404/step, 29.5255 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1446000 6393.8822 12287.3467 5088.5029 263.3131 -113245.9226 1209.0191 0.6614 0.0000 35268.5462 -52734.6510 309.0011 -88003.1972 -52549.4667 310.7680 -12391.3728 -55.7100 454458.7600 -9.2470 -11.1983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1446000 WRITING COORDINATES TO DCD FILE AT STEP 1446000 WRITING COORDINATES TO RESTART FILE AT STEP 1446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1446000 FINISHED WRITING RESTART VELOCITIES SMD 1446100 -20.7471 -8.91042 -8.0848 0 0 -69.3542 PRESSURE: 1446100 -11582.7 -135.452 -240.097 -135.452 -10886.8 276.13 -236.251 292.376 -12919.4 GPRESSURE: 1446100 604.245 -117.748 -132.41 -56.1331 1041.27 324.101 -148.826 244.111 -1119.67 PRESSAVG: 1446100 673.666 -93.9884 12.7283 -93.9884 302.815 62.3642 10.6998 78.692 -1043.63 GPRESSAVG: 1446100 660.249 -93.1964 23.1101 -87.7823 316.143 74.6587 12.7968 63.7508 -1043.14 ENERGY: 1446100 6378.8305 12322.7718 5069.5960 263.9599 -113177.9563 1108.7207 0.9027 0.0000 35280.9584 -52752.2163 309.1098 -88033.1747 -52560.1785 310.1364 -11796.3090 175.2818 455505.7250 -22.3828 -22.2500 SMD 1446200 -20.8682 -8.98555 -7.32767 0 0 -122.028 PRESSURE: 1446200 -11576.2 341.335 158.664 341.335 -11637.3 350.525 162.7 358.925 -13472.1 GPRESSURE: 1446200 552.054 287.781 95.7786 54.0615 390.851 390.01 147.644 288.223 -1445.16 PRESSAVG: 1446200 692.512 67.4299 5.22915 67.4299 511.316 78.8342 8.75506 91.1455 -1152.17 GPRESSAVG: 1446200 693.242 65.2553 3.55401 74.6077 505.574 60.1835 18.962 97.2526 -1147.11 ENERGY: 1446200 6382.0851 12223.5117 5025.9856 259.5168 -112953.4519 858.7247 0.4205 0.0000 35457.9706 -52745.2369 310.6607 -88203.2075 -52558.8575 310.1077 -12228.5329 -167.4200 455930.4074 17.2190 17.2366 SMD 1446300 -20.5329 -8.34079 -7.27417 0 0 -125.815 PRESSURE: 1446300 -11496.9 -239.455 -55.0565 -239.455 -11853.1 110.977 -52.3503 118.805 -13047.7 GPRESSURE: 1446300 576.885 -78.3636 -43.3343 -220.691 196.824 306.552 47.7612 110.291 -1212.64 PRESSAVG: 1446300 624.179 70.4998 10.1265 70.4998 327.872 90.206 12.0797 94.6552 -933.332 GPRESSAVG: 1446300 638.764 67.5765 -7.69379 57.9283 326.035 102.504 2.08486 93.6096 -942.735 ENERGY: 1446300 6522.6247 12238.2026 5082.9927 233.3123 -113154.6420 1112.7537 1.2561 0.0000 35212.4833 -52751.0166 308.5099 -87963.4999 -52565.5810 310.2590 -12132.5980 -146.3117 456086.6822 6.2396 7.3547 SMD 1446400 -20.5173 -7.92671 -6.80423 0 0 -158.535 PRESSURE: 1446400 -11507.2 213.458 -33.1913 213.458 -12000 313.446 -22.5515 313.642 -13085.1 GPRESSURE: 1446400 587.815 -19.901 72.557 136.75 158.67 362.17 -61.6098 183.206 -1361.21 PRESSAVG: 1446400 702.696 67.7303 5.86037 67.7303 355.509 184.289 12.9582 188.228 -1097.57 GPRESSAVG: 1446400 685.697 71.9528 21.2567 64.9252 358.247 178.436 17.0056 195.395 -1095.88 ENERGY: 1446400 6520.0916 12082.2225 5072.1085 252.6521 -113219.5139 1204.0585 1.0189 0.0000 35283.7408 -52803.6210 309.1342 -88087.3618 -52624.7590 310.2715 -12197.4327 -204.9079 455450.9609 -13.1224 -17.3110 SMD 1446500 -20.8457 -7.80426 -7.27996 0 0 -125.551 PRESSURE: 1446500 -10455 -47.5726 3.35627 -47.5726 -11352.1 328.354 6.1161 325.274 -12618.2 GPRESSURE: 1446500 1307.2 -25.3707 -69.9078 -215.96 576.518 238.763 41.806 162.318 -706.63 PRESSAVG: 1446500 750.678 33.4365 77.2966 33.4365 345.332 91.4572 84.5091 89.7458 -1078.73 GPRESSAVG: 1446500 755.53 31.9171 78.8001 37.2971 340.061 89.3362 86.1398 93.3983 -1073.94 ENERGY: 1446500 6391.5222 12138.1719 5024.8793 259.1381 -113479.2317 1448.1709 1.2006 0.0000 35343.7110 -52872.4377 309.6596 -88216.1487 -52691.0360 309.2352 -11475.1007 392.3622 455926.3433 5.7598 7.2186 SMD 1446600 -21.0227 -8.27571 -7.45496 0 0 -113.462 PRESSURE: 1446600 -11750.8 -119.197 -64.8292 -119.197 -11790.1 388.472 -57.4412 385.53 -12649.6 GPRESSURE: 1446600 431.525 -24.453 63.4039 -126.935 322.897 139.34 156.019 289.391 -762.062 PRESSAVG: 1446600 709.133 21.405 58.5885 21.405 261.185 222.953 64.8123 218.507 -958.748 GPRESSAVG: 1446600 713.537 21.8603 51.274 30.812 270.884 216.868 61.8605 220.84 -958.118 ENERGY: 1446600 6380.9365 12127.4111 5083.4747 259.0999 -113070.4265 987.0198 0.7016 0.0000 35353.5031 -52878.2799 309.7454 -88231.7830 -52684.0379 309.0387 -12063.5072 -2.5468 456161.5495 3.8566 8.7677 SMD 1446700 -21.0137 -8.76146 -7.32685 0 0 -122.432 PRESSURE: 1446700 -11748.7 319.012 -161.27 319.012 -11869.4 242.202 -162.069 249.261 -13393.5 GPRESSURE: 1446700 623.023 188.83 306.666 191.66 280.604 329.223 166.46 111.626 -1255.57 PRESSAVG: 1446700 692.962 -5.03837 23.2086 -5.03837 309.676 30.0971 26.313 33.7561 -962.755 GPRESSAVG: 1446700 700.565 -4.18468 29.5768 -9.39051 304.551 42.3072 23.4082 27.6299 -959.584 ENERGY: 1446700 6497.5440 12275.7549 5017.8021 260.0505 -113779.8841 1420.4650 0.9762 0.0000 35330.6007 -52976.6906 309.5447 -88307.2913 -52789.6555 308.8776 -12337.2126 -117.3154 455614.3605 13.2939 15.1770 SMD 1446800 -20.7749 -8.56208 -7.60646 0 0 -103.075 PRESSURE: 1446800 -11543.6 -150.295 -273.874 -150.295 -11657.2 203.755 -281.325 210.245 -13078 GPRESSURE: 1446800 702.857 -124.225 -199.082 -81.7935 659.125 83.4177 -154.131 47.5164 -928.349 PRESSAVG: 1446800 679.18 2.04248 46.2772 2.04248 360.598 85.4593 43.9562 88.1647 -1055.1 GPRESSAVG: 1446800 674.602 5.45551 48.0765 -5.78441 360.18 77.6211 46.2335 90.8748 -1052.38 ENERGY: 1446800 6359.4509 12263.7564 5000.8802 239.0609 -113262.5348 1228.5778 1.0757 0.0000 35223.8148 -52945.9181 308.6092 -88169.7329 -52762.0136 309.4407 -12092.9669 144.5444 456882.4129 -5.1061 -5.8672 SMD 1446900 -20.7136 -8.236 -7.91423 0 0 -81.7606 PRESSURE: 1446900 -12106.3 -264.222 -54.8274 -264.222 -12219.3 -126.422 -67.1188 -121.222 -13131.1 GPRESSURE: 1446900 405.43 -67.2767 -7.00473 -141.13 24.0496 -257.562 73.5026 71.4577 -1232.34 PRESSAVG: 1446900 642.888 12.5794 5.77973 12.5794 297.871 51.4046 -3.20411 56.6249 -916.143 GPRESSAVG: 1446900 636.55 2.26419 -0.88268 22.6219 304.07 55.6055 -0.0530798 65.3163 -926.334 ENERGY: 1446900 6474.5929 12207.6327 4972.8645 237.1591 -113368.8393 1187.4117 1.8313 0.0000 35338.0884 -52949.2587 309.6104 -88287.3471 -52767.1969 308.4517 -12485.5436 -267.6203 456909.6863 8.2053 4.7618 SMD 1447000 -21.5589 -8.41416 -8.10101 0 0 -68.8528 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1447000 -11428.8 140.826 -119.518 140.826 -11729.5 47.7549 -129.23 58.9788 -12752.3 GPRESSURE: 1447000 949.71 203.651 8.70403 153.358 587.643 12.7152 -202.223 96.328 -522.702 PRESSAVG: 1447000 624.131 57.5064 -59.862 57.5064 285.679 53.3456 -66.7121 62.8161 -941.344 GPRESSAVG: 1447000 629.239 59.2239 -56.0522 54.1698 274.76 49.2265 -74.766 54.2207 -936.614 TIMING: 1447000 CPU: 33663.8, 0.023452/step Wall: 33663.8, 0.023452/step, 29.6603 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1447000 6367.6807 12225.0621 5050.3200 236.2845 -113731.4513 1482.5662 1.3092 0.0000 35380.2450 -52987.9836 309.9797 -88368.2286 -52795.9560 309.0967 -11970.1701 338.2172 455607.0154 -10.5113 -10.8714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1447000 WRITING COORDINATES TO DCD FILE AT STEP 1447000 WRITING COORDINATES TO RESTART FILE AT STEP 1447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1447000 FINISHED WRITING RESTART VELOCITIES SMD 1447100 -21.531 -8.71006 -7.77127 0 0 -91.8328 PRESSURE: 1447100 -11727.5 202.211 89.6908 202.211 -12141.6 -81.6007 86.3547 -68.4415 -12774.5 GPRESSURE: 1447100 328.829 366.768 194.156 168.089 128.239 12.4575 103.463 0.351652 -707.111 PRESSAVG: 1447100 654.938 71.9936 -18.736 71.9936 282.581 62.1541 -22.1425 73.527 -978.073 GPRESSAVG: 1447100 648.028 82.7045 -16.7595 72.1001 288.193 71.3296 -14.8995 63.8987 -980.916 ENERGY: 1447100 6378.5840 12189.0310 5051.6167 261.4853 -113382.2336 1270.5097 1.6876 0.0000 35147.7126 -53081.6067 307.9424 -88229.3193 -52894.1926 309.4361 -12214.5073 -83.3478 456516.2932 -13.5181 -14.8984 SMD 1447200 -21.3424 -9.18439 -8.35051 0 0 -51.6572 PRESSURE: 1447200 -11620.5 -38.1266 -64.4496 -38.1266 -11913.5 19.2535 -56.9258 23.4166 -13200.3 GPRESSURE: 1447200 675.331 6.16285 149.576 105.868 324.107 -25.5902 -84.1128 57.5678 -1035.53 PRESSAVG: 1447200 579.484 43.6569 -80.7084 43.6569 396.437 63.8421 -76.2051 71.3818 -1045.81 GPRESSAVG: 1447200 579.765 41.7449 -84.6939 41.0818 403.851 58.6882 -82.2152 80.2855 -1047.75 ENERGY: 1447200 6463.3539 12231.3486 5061.6732 260.6100 -113862.3543 1439.1889 1.5400 0.0000 35421.0172 -52983.6225 310.3369 -88404.6396 -52793.2822 309.2667 -12244.7576 -12.0320 455921.9807 -23.2953 -21.3795 SMD 1447300 -20.606 -9.20988 -8.34016 0 0 -52.4454 PRESSURE: 1447300 -11984.7 -131.908 -315.778 -131.908 -12197.6 -62.8638 -315.983 -66.2666 -13262.4 GPRESSURE: 1447300 484.305 -192.61 -72.8695 -43.1192 -70.3135 -120.551 -119.302 -104.599 -1121.22 PRESSAVG: 1447300 650.411 29.3996 -42.7162 29.3996 422.586 7.37544 -39.743 5.82599 -1030.66 GPRESSAVG: 1447300 655.766 20.2084 -44.2537 35.536 415.391 1.12151 -41.8757 12.5638 -1025.25 ENERGY: 1447300 6397.5722 12285.5925 5022.4072 267.9381 -113461.1003 1181.9591 0.7989 0.0000 35228.5360 -53076.2962 308.6505 -88304.8322 -52888.6958 309.7460 -12481.5428 -235.7417 456206.6604 14.1134 15.3016 SMD 1447400 -20.0151 -8.83301 -7.92619 0 0 -81.2773 PRESSURE: 1447400 -11771.5 203.986 -107.798 203.986 -11804.5 -88.4786 -106.946 -86.9214 -13199.7 GPRESSURE: 1447400 735.831 195.209 -23.2761 79.5763 524.266 -34.4068 62.1288 -29.6115 -1174.56 PRESSAVG: 1447400 723.247 57.1676 -77.7713 57.1676 298.291 69.0119 -76.9403 67.8332 -943.722 GPRESSAVG: 1447400 726.409 63.7801 -67.5823 53.5886 300.946 71.15 -77.3622 57.4141 -948.538 ENERGY: 1447400 6379.4356 12187.9472 5062.1660 251.1789 -113509.6876 1287.9260 0.9264 0.0000 35292.9220 -53047.1854 309.2146 -88340.1074 -52858.7153 308.6786 -12258.5523 28.5139 456694.7517 25.9390 26.2723 SMD 1447500 -20.6111 -8.6379 -8.0154 0 0 -75.1488 PRESSURE: 1447500 -11109.5 143.42 95.9285 143.42 -11744.5 -101.604 90.4976 -108.699 -12509.3 GPRESSURE: 1447500 1272.83 119.274 101.707 -72.748 954.977 -89.6632 106.757 64.514 -553.952 PRESSAVG: 1447500 719.421 93.5648 35.3624 93.5648 318.302 -62.9461 37.9809 -64.1723 -951.077 GPRESSAVG: 1447500 712.105 90.102 26.5927 97.8979 317.28 -62.9893 43.4547 -54.0228 -950.787 ENERGY: 1447500 6318.0816 12220.0543 4996.0537 243.0143 -113632.1922 1614.2960 1.2969 0.0000 35301.1773 -52938.2181 309.2870 -88239.3955 -52749.5947 309.3966 -11787.7777 557.9510 455598.0969 28.8821 26.1993 SMD 1447600 -21.3482 -8.138 -7.4969 0 0 -111.243 PRESSURE: 1447600 -11282.6 296.972 238.137 296.972 -12134.4 -89.0792 239.215 -101.29 -12882.3 GPRESSURE: 1447600 747.485 43.6774 204.832 10.5915 163.506 75.0247 228.494 65.035 -1283.81 PRESSAVG: 1447600 578.491 71.5191 -8.5495 71.5191 436.459 -83.6679 -7.97294 -91.6322 -971.91 GPRESSAVG: 1447600 575.885 73.2275 -13.9645 69.2685 435.509 -81.587 -2.76047 -89.6705 -977.385 ENERGY: 1447600 6400.8540 12293.5429 5046.8337 230.1433 -113351.9118 1071.6203 1.4419 0.0000 35285.9869 -53021.4887 309.1539 -88307.4756 -52835.8655 308.8313 -12099.7572 -124.2729 455452.4392 14.3466 11.3365 SMD 1447700 -21.3668 -8.19304 -7.51856 0 0 -109.807 PRESSURE: 1447700 -11438.9 126.376 -143.666 126.376 -11579.9 263.777 -142.11 268.299 -12734.5 GPRESSURE: 1447700 785.942 153.374 -200.297 148.347 693.707 220.303 43.5094 367.282 -755.855 PRESSAVG: 1447700 572.91 145.116 135.01 145.116 416.42 160.513 137.037 156.857 -889.733 GPRESSAVG: 1447700 580.789 146.176 134.165 143.988 423.022 153.432 134.825 146.516 -889.95 ENERGY: 1447700 6425.8923 12220.1024 4950.1768 249.1675 -113475.9453 1315.7055 0.5650 0.0000 35365.5397 -52948.7962 309.8509 -88314.3358 -52764.2373 309.6664 -11917.7611 241.2644 454736.3767 33.1988 37.9537 SMD 1447800 -20.9916 -8.36996 -7.62033 0 0 -102.806 PRESSURE: 1447800 -11477.8 -4.78288 -308.042 -4.78288 -11805.9 48.8775 -306.954 42.4161 -12693.8 GPRESSURE: 1447800 658.391 232.587 -205.082 48.1263 893.618 -34.5555 -123.848 5.53648 -441.456 PRESSAVG: 1447800 591.023 -54.4248 27.0401 -54.4248 418.545 61.1665 26.8433 60.0901 -969.702 GPRESSAVG: 1447800 591.758 -53.2329 15.2473 -52.3971 415.407 65.107 36.4313 61.7706 -964.096 ENERGY: 1447800 6336.0666 12142.7874 5022.1537 242.5475 -113645.1372 1444.3602 0.5950 0.0000 35401.0961 -53055.5307 310.1624 -88456.6267 -52863.2191 309.4092 -11992.5076 370.1840 455117.9349 13.2885 14.3563 SMD 1447900 -20.6429 -8.41433 -7.74661 0 0 -94.102 PRESSURE: 1447900 -11466.3 -94.6933 -111.862 -94.6933 -11438.5 513.117 -110.544 506.293 -13372 GPRESSURE: 1447900 713.442 -150.69 -119.983 72.421 741.996 471.536 -60.5067 374.97 -1158.12 PRESSAVG: 1447900 578.719 8.17042 0.502306 8.17042 385.793 55.6663 0.72657 51.315 -1066.6 GPRESSAVG: 1447900 580.888 5.96805 17.1271 7.88175 377.393 58.3162 -21.1193 53.9191 -1062.04 ENERGY: 1447900 6466.8952 12287.8186 5026.6707 247.9331 -113439.9434 1235.7751 0.6081 0.0000 35070.7709 -53103.4717 307.2683 -88174.2426 -52917.7159 309.4340 -12092.2729 99.1050 455634.5542 -34.0303 -34.5866 SMD 1448000 -20.393 -8.17897 -7.91065 0 0 -82.7736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1448000 -11265.8 -186.354 155.656 -186.354 -11795.4 438.075 162.926 433.56 -13134 GPRESSURE: 1448000 914.83 -137.061 105.802 -225.149 698.322 356.399 -16.6199 290.632 -791.031 PRESSAVG: 1448000 591.557 -1.68691 9.64078 -1.68691 479.171 145.53 12.2223 137.216 -1001.66 GPRESSAVG: 1448000 589.812 5.82989 5.5879 -7.27849 484.54 142.781 22.2898 128.517 -999.991 TIMING: 1448000 CPU: 33687, 0.0232095/step Wall: 33687, 0.0232095/step, 29.3471 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1448000 6413.9350 12278.7077 5091.2916 252.1877 -113689.3508 1342.2225 1.0796 0.0000 35279.2691 -53030.6576 309.0950 -88309.9267 -52838.0358 309.2022 -12065.0502 274.0406 455372.8399 23.0213 24.7869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1448000 WRITING COORDINATES TO DCD FILE AT STEP 1448000 WRITING COORDINATES TO RESTART FILE AT STEP 1448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1448000 FINISHED WRITING RESTART VELOCITIES SMD 1448100 -20.8816 -8.07518 -7.84379 0 0 -87.4883 PRESSURE: 1448100 -12324.4 -326.913 -112.506 -326.913 -11931.5 27.7466 -101.089 17.6967 -13113.2 GPRESSURE: 1448100 61.3714 -56.9196 -403.586 -8.39434 216.739 -19.1599 3.82593 -12.4701 -1090.14 PRESSAVG: 1448100 507.635 -92.9227 -25.3492 -92.9227 384.545 56.3205 -13.9983 49.9118 -970.827 GPRESSAVG: 1448100 504.455 -114.251 -22.2294 -76.5637 390.239 60.0987 -8.89463 59.34 -977.657 ENERGY: 1448100 6356.1376 12319.8417 5030.9609 261.4641 -113307.3311 1106.8255 2.5352 0.0000 35162.4521 -53067.1141 308.0715 -88229.5662 -52871.9500 309.6931 -12456.3831 -270.6780 456932.4594 -26.2156 -27.6543 SMD 1448200 -21.4182 -7.96823 -7.91606 0 0 -82.5368 PRESSURE: 1448200 -11635.3 124.459 163.418 124.459 -11833.3 -93.3339 169.448 -106.395 -12658.5 GPRESSURE: 1448200 626.794 247.873 82.8771 232.38 274.26 -98.9864 69.2572 -359.607 -702.229 PRESSAVG: 1448200 675.364 -24.3117 23.0491 -24.3117 296.2 30.2101 28.0512 17.6447 -946.392 GPRESSAVG: 1448200 675.773 -6.22145 17.5533 -47.9585 286.792 24.2054 28.5968 15.7297 -952.853 ENERGY: 1448200 6406.3228 12280.1385 5067.7712 259.0072 -113725.4662 1389.4157 1.3645 0.0000 35325.4753 -52995.9710 309.4998 -88321.4463 -52807.1053 309.5085 -12042.4062 66.2752 455003.7222 8.3906 3.2374 LDB: ============= START OF LOAD BALANCING ============== 33736.1 LDB: ============== END OF LOAD BALANCING =============== 33736.1 SMD 1448300 -21.4881 -7.80189 -7.90511 0 0 -83.367 PRESSURE: 1448300 -11240.5 -114.404 -63.0526 -114.404 -12138.6 -10.4188 -54.6369 -26.9758 -12960.9 GPRESSURE: 1448300 1156.21 -24.4051 -92.6183 35.2776 414.113 -203.403 36.9695 -238.912 -836.452 PRESSAVG: 1448300 626.481 -34.3727 -115.414 -34.3727 322.622 52.0112 -107.393 37.085 -931.146 GPRESSAVG: 1448300 626.808 -36.1791 -106.721 -24.8394 327.494 52.6496 -109.538 40.9946 -921.076 ENERGY: 1448300 6388.8240 12226.7104 5061.2834 247.8091 -113889.4342 1499.8894 2.0047 0.0000 35423.8613 -53039.0519 310.3618 -88462.9132 -52856.3312 310.1393 -12113.3313 244.6243 454502.4411 5.9856 11.0753 LDB: ============= START OF LOAD BALANCING ============== 33738.4 LDB: TIME 33738.4 LOAD: AVG 1.53736 MAX 1.59245 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25528 LDB: TIME 33738.4 LOAD: AVG 1.53736 MAX 1.59245 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25528 LDB: ============== END OF LOAD BALANCING =============== 33738.4 SMD 1448400 -21.6195 -7.94817 -8.05166 0 0 -73.2546 PRESSURE: 1448400 -11549.7 275.008 39.4932 275.008 -12547.9 -1.50025 47.5319 -17.5084 -13352.8 GPRESSURE: 1448400 547.007 215.376 -17.3726 198.036 183.585 -8.15539 151.762 47.2114 -1203.25 PRESSAVG: 1448400 609.606 -18.5219 -63.4449 -18.5219 278.066 46.8415 -53.4143 26.7927 -899.37 GPRESSAVG: 1448400 606.242 -17.2449 -72.2474 -13.2343 282.358 37.0088 -41.7193 24.1551 -901.59 ENERGY: 1448400 6506.5401 12172.7507 5047.3342 247.9654 -113253.5567 1056.9759 0.8518 0.0000 35158.0641 -53063.0746 308.0331 -88221.1386 -52882.3700 309.3327 -12483.4439 -157.5512 454775.8016 -3.8996 -4.3297 SMD 1448500 -21.6422 -8.11803 -7.76504 0 0 -93.2381 PRESSURE: 1448500 -11554.1 -190.804 103.943 -190.804 -12752.7 44.2684 110.348 33.7029 -13171.2 GPRESSURE: 1448500 593.065 -102.244 48.5317 174.773 -217.396 175.159 362.534 52.7704 -1204.17 PRESSAVG: 1448500 584.429 17.4742 94.7712 17.4742 326.149 57.9251 101.675 45.7124 -906.475 GPRESSAVG: 1448500 584.497 17.2295 108.849 23.3945 318.232 71.8217 77.1445 49.6124 -907.556 ENERGY: 1448500 6412.3230 12316.2808 5035.6133 272.2678 -113446.9422 1229.7017 1.0166 0.0000 35108.2826 -53071.4564 307.5969 -88179.7390 -52887.2042 309.2578 -12492.6401 -276.1685 455250.7717 1.3679 -1.6089 SMD 1448600 -20.6858 -8.11788 -7.91758 0 0 -82.7093 PRESSURE: 1448600 -11827.3 -81.2232 -127.834 -81.2232 -11704.5 49.1256 -124.669 48.2784 -12784.7 GPRESSURE: 1448600 599.721 -90.9838 -174.687 -142.641 680.958 27.0664 -127.512 -29.7011 -729.624 PRESSAVG: 1448600 481.625 -141.907 -3.48292 -141.907 392.872 6.18676 -3.19512 -0.16915 -911.801 GPRESSAVG: 1448600 488.907 -143.5 -8.5022 -141.432 399.283 2.71266 3.41352 -5.61412 -913.567 ENERGY: 1448600 6424.2849 12345.9659 4992.0232 249.4413 -113697.8282 1269.8173 0.5674 0.0000 35418.8169 -52996.9113 310.3176 -88415.7282 -52810.8715 310.0179 -12105.4815 183.6850 455963.1424 -12.4344 -8.4587 SMD 1448700 -20.3357 -8.08514 -7.56356 0 0 -107.376 PRESSURE: 1448700 -11560.1 100.502 147.09 100.502 -12080.6 125.829 147.975 132.818 -12805.9 GPRESSURE: 1448700 728.029 30.4453 277.888 139.353 229.661 97.4727 53.1449 24.8295 -932.877 PRESSAVG: 1448700 521.305 49.3777 66.9534 49.3777 351.664 -6.38097 65.9614 -3.93901 -890.419 GPRESSAVG: 1448700 518.484 45.9472 59.9263 47.084 354.114 -8.33195 68.0872 -0.776683 -887.631 ENERGY: 1448700 6366.9398 12317.8805 5050.6843 273.8380 -113520.8765 1216.9314 1.1633 0.0000 35274.0013 -53019.4380 309.0489 -88293.4393 -52835.9790 309.0521 -12148.8726 8.2712 455745.2817 -5.8166 -5.0111 SMD 1448800 -20.7414 -8.16313 -7.60671 0 0 -104.447 PRESSURE: 1448800 -11979.6 117.986 -154.533 117.986 -12325.3 170.897 -149.558 171.893 -12751.8 GPRESSURE: 1448800 302.806 74.9309 -214.222 16.5135 93.9972 342.588 39.8473 65.9298 -995.959 PRESSAVG: 1448800 639.033 82.0325 -73.5984 82.0325 278.663 56.201 -71.4264 61.7696 -942.643 GPRESSAVG: 1448800 640.33 85.0405 -63.1473 76.5385 278.95 63.9619 -72.7018 57.4509 -951.293 ENERGY: 1448800 6421.5484 12336.3008 4974.4172 260.8089 -113693.0023 1296.2443 2.4744 0.0000 35342.6642 -53058.5441 309.6504 -88401.2083 -52874.6565 310.4777 -12352.2262 -199.7187 455098.9521 -8.3157 -10.6711 SMD 1448900 -20.9936 -8.10789 -7.79766 0 0 -91.2494 PRESSURE: 1448900 -12268.1 79.6107 -22.1154 79.6107 -11859.1 -44.3734 -26.5353 -44.5811 -12154.9 GPRESSURE: 1448900 581.198 0.544888 -27.3448 -45.7973 703.648 91.2797 1.29694 -66.3553 -322.021 PRESSAVG: 1448900 525.222 73.8602 84.832 73.8602 409.39 14.6608 86.0176 14.1782 -895.83 GPRESSAVG: 1448900 530.19 74.3603 79.6379 72.6387 406.391 22.1806 79.2529 11.737 -894.648 ENERGY: 1448900 6415.1671 12348.0702 4955.2470 267.6438 -113836.0278 1362.7293 1.8923 0.0000 35488.5841 -52996.6940 310.9289 -88485.2781 -52810.1666 310.0898 -12094.0230 320.9416 456142.1178 12.9270 13.9777 SMD 1449000 -21.3499 -8.02285 -8.1255 0 0 -68.5412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1449000 -11632.5 -7.04365 -118.432 -7.04365 -12048.4 -7.34146 -136.036 -9.23429 -13059.1 GPRESSURE: 1449000 655.577 -0.0468274 -83.6511 -29.6459 254.304 44.9338 -142.19 25.3353 -1032.39 PRESSAVG: 1449000 492.363 14 -105.1 14 383.453 86.343 -111.692 83.7496 -906.193 GPRESSAVG: 1449000 482.374 9.81078 -103.775 20.4728 375.279 85.2315 -95.9979 90.3991 -899.345 TIMING: 1449000 CPU: 33710.2, 0.0231819/step Wall: 33710.2, 0.0231819/step, 29.3058 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1449000 6502.4909 12361.7082 4987.6845 259.2099 -113596.4335 1279.8887 1.4559 0.0000 35242.4650 -52961.5305 308.7726 -88203.9954 -52783.0047 310.1000 -12246.6511 -40.8353 457329.0376 -10.1253 -13.8974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1449000 WRITING COORDINATES TO DCD FILE AT STEP 1449000 WRITING COORDINATES TO RESTART FILE AT STEP 1449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1449000 FINISHED WRITING RESTART VELOCITIES SMD 1449100 -21.3352 -8.04686 -8.87687 0 0 -16.4064 PRESSURE: 1449100 -11669.7 48.1348 216.128 48.1348 -12075 -33.458 193.459 -33.9847 -13167.3 GPRESSURE: 1449100 411.778 12.5031 43.5351 199.423 16.5627 116.65 -107.267 -24.9197 -1168.24 PRESSAVG: 1449100 561.313 60.4726 45.2054 60.4726 304.862 42.5131 24.8533 41.3577 -980.023 GPRESSAVG: 1449100 557.005 60.0028 45.3905 52.853 306.8 23.0751 18.2627 44.0995 -976.853 ENERGY: 1449100 6445.8940 12257.3297 5052.6804 260.2561 -113605.4170 1321.2881 1.6892 0.0000 35355.9786 -52910.3011 309.7671 -88266.2796 -52724.7338 310.2311 -12303.9890 -246.6321 456061.7306 -37.9490 -37.6829 SMD 1449200 -21.7549 -8.07093 -8.37296 0 0 -51.4868 PRESSURE: 1449200 -11106 67.6244 -105.019 67.6244 -11567 -156.27 -127.591 -156.857 -12665 GPRESSURE: 1449200 1059.99 -36.5931 -65.6797 13.3461 472.31 -52.7558 -13.1912 -88.6357 -656.538 PRESSAVG: 1449200 645.667 87.2965 7.13232 87.2965 362.54 186.137 -9.09558 186.515 -893.224 GPRESSAVG: 1449200 649.47 93.6789 9.75029 97.3541 368.083 192.546 -1.41986 184.376 -896.52 ENERGY: 1449200 6536.9636 12322.6177 4997.3716 255.4972 -113779.5407 1489.0362 2.0587 0.0000 35219.9010 -52956.0947 308.5749 -88175.9957 -52774.8827 309.8194 -11779.3101 291.9220 455473.5559 38.3275 40.3441 SMD 1449300 -21.9301 -7.96298 -7.93169 0 0 -82.2151 PRESSURE: 1449300 -11462.6 -7.58231 236.824 -7.58231 -12012.9 -103.434 217.178 -119.405 -13225 GPRESSURE: 1449300 719.094 -77.2534 186.852 6.5094 301.437 -197.989 -30.2705 -121.179 -1063.47 PRESSAVG: 1449300 669.15 86.992 151.164 86.992 318.703 68.5262 128.555 60.3987 -1081.12 GPRESSAVG: 1449300 674.026 88.9253 148.891 79.1213 317.155 73.3131 119.797 58.5788 -1077.09 ENERGY: 1449300 6462.5902 12235.9034 5005.8265 278.2404 -113429.8374 1089.6171 2.7305 0.0000 35367.0720 -52987.8574 309.8643 -88354.9293 -52797.8147 310.2964 -12233.4897 -14.3134 456257.0731 -31.0903 -28.6366 SMD 1449400 -21.0112 -8.49348 -8.10198 0 0 -70.453 PRESSURE: 1449400 -11551.5 -133.461 267.251 -133.461 -12161.6 117.27 250.427 110.63 -12545.2 GPRESSURE: 1449400 808.016 -247.69 191.364 -5.19172 342.081 136.482 28.8028 -46.6441 -756.714 PRESSAVG: 1449400 590.754 108.607 24.2417 108.607 415.416 8.85693 4.81543 0.0476449 -988.785 GPRESSAVG: 1449400 589.325 102.618 29.6764 121.356 425.75 5.77467 0.941502 0.00154225 -989.943 ENERGY: 1449400 6403.2378 12196.2959 4998.8872 261.4179 -113704.0582 1226.7042 2.8022 0.0000 35560.0616 -53054.6514 311.5551 -88614.7130 -52862.4319 310.0710 -12086.0920 131.1278 456188.0760 5.7950 8.3775 SMD 1449500 -20.2755 -8.36086 -8.25207 0 0 -60.0944 PRESSURE: 1449500 -12093.3 13.8288 290.289 13.8288 -13064.9 -86.5061 272.847 -93.9453 -13102 GPRESSURE: 1449500 422.156 8.58049 -79.579 54.5843 -207.946 -84.0138 26.7851 -127.988 -1249.78 PRESSAVG: 1449500 630.215 37.0891 121.105 37.0891 334.942 38.4497 106.324 30.8321 -933.918 GPRESSAVG: 1449500 637.594 47.7088 113.935 16.9251 333.377 37.1205 114.663 31.0766 -938.536 ENERGY: 1449500 6410.4454 12390.2632 5042.7163 233.3467 -113761.9237 1238.8461 1.7759 0.0000 35421.2508 -53023.2793 310.3390 -88444.5301 -52831.2922 310.1386 -12753.3876 -345.1914 455762.0664 10.4133 10.8115 SMD 1449600 -20.4604 -8.05821 -7.8255 0 0 -89.8014 PRESSURE: 1449600 -11939.7 33.3208 221.636 33.3208 -11947.1 338.879 215.446 334.661 -12784.6 GPRESSURE: 1449600 754.291 131.11 -96.3384 66.3846 711.992 108.132 -85.9756 223.316 -752.501 PRESSAVG: 1449600 679.579 100.185 67.3507 100.185 358.622 19.3017 55.3369 11.6849 -1131.74 GPRESSAVG: 1449600 680.52 98.9971 59.7389 104.035 352.471 25.2268 56.5482 4.07845 -1130.37 ENERGY: 1449600 6374.5768 12225.7853 5057.1939 247.9240 -113776.3610 1463.6143 1.0939 0.0000 35317.9907 -53088.1821 309.4343 -88406.1728 -52904.3904 310.0725 -12223.8091 237.9270 456180.4768 -31.1809 -32.4603 SMD 1449700 -21.1172 -8.28742 -7.84343 0 0 -88.6251 PRESSURE: 1449700 -11614 49.0017 426.242 49.0017 -11909.9 349.663 408.187 347.776 -13287.3 GPRESSURE: 1449700 755.969 -9.32739 150.103 106.431 565.81 61.9889 243.274 255.568 -1062.57 PRESSAVG: 1449700 648.581 -30.7371 108.711 -30.7371 395.899 107.295 98.2649 103.01 -888.858 GPRESSAVG: 1449700 643.163 -33.8962 116.175 -33.0807 386.774 113.46 85.4377 108.159 -893.809 ENERGY: 1449700 6435.9984 12211.0779 5063.9788 265.2450 -113827.2440 1401.4669 1.6205 0.0000 35304.6152 -53143.2412 309.3171 -88447.8565 -52955.2842 309.4632 -12270.4064 86.4017 456658.4754 51.8741 45.3760 SMD 1449800 -21.2205 -8.18309 -8.07678 0 0 -72.4821 PRESSURE: 1449800 -12357.5 -154.024 218.238 -154.024 -12575.3 220.98 202.932 210.682 -13721.5 GPRESSURE: 1449800 157.362 -16.2658 189.596 39.4566 -304.415 180.4 197.475 108.877 -1632.91 PRESSAVG: 1449800 721.409 5.92079 11.6544 5.92079 225.128 108.451 -7.37607 103.938 -1013 GPRESSAVG: 1449800 717.974 6.94281 12.3234 10.2461 233.593 105.273 2.24357 118.876 -1010.38 ENERGY: 1449800 6431.5665 12237.8154 5047.9101 248.4362 -113388.4442 1037.9899 1.9845 0.0000 35170.9092 -53211.8324 308.1456 -88382.7415 -53030.1406 308.3154 -12884.7361 -593.3207 456969.5437 -22.1547 -19.6028 SMD 1449900 -21.0102 -8.12229 -8.23483 0 0 -61.5703 PRESSURE: 1449900 -11423.4 266.017 306.159 266.017 -11547.4 8.08271 295.424 3.28614 -12725.1 GPRESSURE: 1449900 727.767 325.158 121.835 235.905 528.039 -126.757 150.662 119.643 -489.144 PRESSAVG: 1449900 660.747 65.9637 113.26 65.9637 375.629 60.8388 98.5022 53.9675 -1005.75 GPRESSAVG: 1449900 660.686 67.9539 116.859 72.5826 374.159 54.9528 98.4569 35.053 -1000.19 ENERGY: 1449900 6493.4101 12275.3028 5090.4879 237.2300 -113876.9365 1393.2772 1.8378 0.0000 35188.2049 -53197.1858 308.2972 -88385.3907 -53016.5312 309.2581 -11898.5978 255.5542 455569.0686 10.2095 11.5507 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1450000 -20.6472 -8.03464 -7.97237 0 0 -79.875 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1450000 WRITING COORDINATES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1450000 -12055.4 -184.158 -30.009 -184.158 -12103.7 139.738 -37.8633 126.062 -13330 GPRESSURE: 1450000 291.933 84.7784 -85.4132 16.4009 165.931 43.0104 -103.774 -4.96709 -1176.53 PRESSAVG: 1450000 564.131 37.5743 97.4215 37.5743 352.907 91.6502 89.5006 80.1084 -993.714 GPRESSAVG: 1450000 565.597 36.3461 88.4956 35.276 351.406 97.3256 85.7305 78.7507 -996.842 TIMING: 1450000 CPU: 33733.4, 0.0232136/step Wall: 33733.4, 0.0232136/step, 29.3394 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450000 6462.6039 12179.2784 5047.7962 246.4944 -113541.0240 1305.4099 2.3945 0.0000 35108.3675 -53188.6791 307.5977 -88297.0466 -53001.6324 308.5997 -12496.3505 -239.5536 457000.4914 -25.5587 -26.6130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450000 WRITING VELOCITIES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART VELOCITIES SMD 1450100 -20.4179 -7.83231 -7.94371 0 0 -81.9361 PRESSURE: 1450100 -12499.7 115.609 200.594 115.609 -11939.9 176.674 192.331 169.433 -13008.1 GPRESSURE: 1450100 49.206 312.918 219.296 331.742 212.652 31.6696 239.403 133.126 -1121.18 PRESSAVG: 1450100 520.055 -30.6662 34.5625 -30.6662 517.08 17.6931 23.4992 9.45267 -982.354 GPRESSAVG: 1450100 522.003 -29.5216 42.6292 -34.8668 516.054 19.2686 27.6201 15.5002 -983.824 ENERGY: 1450100 6391.9903 12408.5538 5027.0134 246.9612 -113741.0390 1292.9814 1.7391 0.0000 35133.5072 -53238.2926 307.8179 -88371.7998 -53051.5134 308.6311 -12482.5385 -286.4401 456383.1003 18.2605 18.0780 SMD 1450200 -20.6107 -7.99205 -7.68674 0 0 -99.8596 PRESSURE: 1450200 -11276.5 -311.377 125.992 -311.377 -11469.4 258.422 116.439 252.962 -12975.6 GPRESSURE: 1450200 924.76 -26.7732 47.6069 153.83 615.243 188.061 85.7317 194.019 -853.216 PRESSAVG: 1450200 425.252 47.0963 133.719 47.0963 470.599 73.035 125.588 66.0146 -1003.43 GPRESSAVG: 1450200 422.277 51.0095 124.044 65.3131 461.095 68.7865 121.083 66.613 -997.34 ENERGY: 1450200 6288.9107 12334.2412 5000.6533 253.2813 -113738.1436 1387.5546 1.8062 0.0000 35211.4393 -53260.2571 308.5007 -88471.6964 -53073.1647 308.4422 -11907.1500 228.9289 457185.1758 -35.8596 -37.9893 SMD 1450300 -20.738 -8.55692 -7.64021 0 0 -103.162 PRESSURE: 1450300 -11801.7 118.205 177.349 118.205 -11411.8 357.908 168.557 350.906 -13658.2 GPRESSURE: 1450300 396.623 191.074 12.2742 126.898 542.39 129.037 -57.5565 257.715 -1466.45 PRESSAVG: 1450300 563.679 110.133 164.537 110.133 453.576 91.0715 154.68 87.6759 -975.046 GPRESSAVG: 1450300 561.565 96.4729 174.004 93.0478 467.567 81.3189 149.383 91.4171 -977.733 ENERGY: 1450300 6361.4806 12286.6281 5035.7053 251.6240 -113477.2136 1039.9737 1.6303 0.0000 35216.3748 -53283.7970 308.5440 -88500.1718 -53094.1813 307.6696 -12290.5774 -175.8120 457646.1169 14.0695 17.1329 SMD 1450400 -20.8661 -8.91865 -7.64101 0 0 -103.176 PRESSURE: 1450400 -11140.1 -308.751 297.667 -308.751 -12022.5 -225.426 298.617 -230.213 -12646.7 GPRESSURE: 1450400 1008.73 -62.1902 123.596 81.7169 153.768 -221.649 124.099 -124.406 -625.274 PRESSAVG: 1450400 697.501 16.4511 146.207 16.4511 381.653 29.4641 144.109 23.8337 -1095.13 GPRESSAVG: 1450400 702.122 23.3272 146.362 18.3978 377.774 37.7863 157.191 21.2754 -1093.12 ENERGY: 1450400 6456.2971 12205.6074 4978.8816 250.3217 -113485.2665 1238.6223 1.2670 0.0000 34984.7494 -53369.5201 306.5146 -88354.2695 -53180.5694 307.0417 -11936.4013 179.0733 457386.9987 -5.3244 -4.4067 SMD 1450500 -20.9935 -8.89798 -7.86401 0 0 -87.7515 PRESSURE: 1450500 -11740.7 -38.425 171.627 -38.425 -12232.7 186.941 171.573 181.69 -13007.5 GPRESSURE: 1450500 422.039 149.398 71.7635 274.003 116.373 190.914 236.89 71.4013 -751.74 PRESSAVG: 1450500 633.431 67.2535 237.623 67.2535 282.357 -5.09951 235.007 -11.6853 -924.031 GPRESSAVG: 1450500 635.523 65.4337 236.361 72.2451 281.026 -11.3164 232.257 -9.34868 -928.732 ENERGY: 1450500 6394.4811 12337.8544 5039.6422 264.2832 -113421.7827 1118.0495 2.4665 0.0000 34885.6936 -53379.3121 305.6468 -88265.0057 -53187.4804 307.7193 -12326.9505 -71.1091 456484.2576 -2.7478 -4.0609 SMD 1450600 -21.1766 -8.21666 -8.45733 0 0 -46.5976 PRESSURE: 1450600 -11807.8 101.402 -211.072 101.402 -12352.9 -152.392 -216.662 -156.535 -13451 GPRESSURE: 1450600 783.755 -121.456 -29.7496 50.4866 257.451 -72.224 -128.566 -124.541 -1178.77 PRESSAVG: 1450600 669.452 97.2652 72.0497 97.2652 364.294 -67.6201 71.5313 -72.3915 -1045.4 GPRESSAVG: 1450600 669.666 77.3347 75.4337 99.963 369.375 -54.3428 80.9323 -81.982 -1047.67 ENERGY: 1450600 6495.3044 12229.8056 5031.0298 244.3254 -113674.8077 1129.1853 1.8812 0.0000 35143.8549 -53399.4209 307.9086 -88543.2759 -53217.4825 307.6131 -12537.2192 -45.8546 455318.4216 -3.8859 -2.8750 SMD 1450700 -20.4515 -7.4598 -8.99685 0 0 -9.18135 PRESSURE: 1450700 -11913 350.562 19.5952 350.562 -11905.8 222.705 10.2788 221.64 -12914 GPRESSURE: 1450700 770.155 56.7104 117.509 286.624 286.861 169.966 253.33 173.332 -936.217 PRESSAVG: 1450700 702.328 35.2004 92.1401 35.2004 451.97 -45.7519 83.3573 -49.8444 -1059.69 GPRESSAVG: 1450700 704.047 59.28 95.0847 26.2202 443.227 -46.3674 74.1186 -43.4921 -1049.48 ENERGY: 1450700 6377.5829 12290.3870 5018.4719 247.2819 -113538.6299 1095.9001 1.4301 0.0000 35146.4205 -53361.1556 307.9311 -88507.5761 -53169.9330 308.2540 -12244.2734 40.2661 455502.3432 31.5348 32.5964 SMD 1450800 -19.8672 -7.78689 -8.72089 0 0 -28.4246 PRESSURE: 1450800 -11507.7 217.152 -408.751 217.152 -11664.5 -84.2941 -415.076 -76.3375 -12619.9 GPRESSURE: 1450800 886.803 40.1891 -197.83 5.45405 555.337 -107.803 -115.294 -218.858 -696.233 PRESSAVG: 1450800 648.532 83.9631 -7.57523 83.9631 448.541 -86.1364 -16.3547 -82.8477 -1140.13 GPRESSAVG: 1450800 636.852 84.5157 -12.1499 91.5815 456.128 -86.3762 -11.5074 -82.3583 -1149.44 ENERGY: 1450800 6304.3627 12214.7273 4983.3924 232.5965 -113595.9850 1216.7957 1.8085 0.0000 35235.6499 -53406.6521 308.7129 -88642.3020 -53216.0751 307.6887 -11930.6930 248.6356 455736.9496 -14.3510 -18.8202 SMD 1450900 -19.7695 -8.19575 -8.50442 0 0 -43.534 PRESSURE: 1450900 -11974.3 156.936 -287.477 156.936 -11711.3 -92.3473 -289.995 -93.1525 -12842.2 GPRESSURE: 1450900 583.51 161.791 -119.201 -31.2598 500.521 36.4898 241.515 222.893 -760.063 PRESSAVG: 1450900 567.001 104.826 10.5074 104.826 337.345 -185.598 6.0219 -183.251 -901.049 GPRESSAVG: 1450900 570.039 94.4618 10.1818 97.0824 330.9 -192.924 -9.74182 -185.24 -900.703 ENERGY: 1450900 6394.6916 12263.5022 4967.6574 224.9197 -113396.8967 1086.0514 0.4728 0.0000 35044.8330 -53414.7684 307.0410 -88459.6015 -53221.9768 307.3556 -12175.9271 107.9891 456452.7270 1.0988 0.0787 SMD 1451000 -19.9779 -7.58366 -8.1432 0 0 -68.7009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1451000 -11496.6 67.8177 -128.543 67.8177 -11801.6 -390.678 -135.124 -392.226 -12734.9 GPRESSURE: 1451000 795.997 221.68 315.231 31.4856 491.247 -249.682 149.017 -298.721 -960.709 PRESSAVG: 1451000 532.001 140.164 -51.411 140.164 430.093 -57.9676 -55.7513 -60.5457 -1040.52 GPRESSAVG: 1451000 535.955 134.657 -48.9069 140.882 425.582 -49.6264 -42.906 -63.1668 -1035.79 TIMING: 1451000 CPU: 33756.7, 0.0232272/step Wall: 33756.7, 0.0232272/step, 29.3501 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1451000 6368.2647 12195.0429 4996.1754 259.9191 -113847.6410 1427.6525 0.8384 0.0000 35101.7705 -53497.9774 307.5399 -88599.7479 -53313.2126 307.5891 -12011.0135 108.8450 455809.4848 -26.1436 -24.7505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1451000 WRITING COORDINATES TO DCD FILE AT STEP 1451000 WRITING COORDINATES TO RESTART FILE AT STEP 1451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1451000 FINISHED WRITING RESTART VELOCITIES SMD 1451100 -20.2944 -7.94489 -7.98417 0 0 -79.8195 PRESSURE: 1451100 -11985.2 286.907 -84.1291 286.907 -11623.6 -364.041 -93.5189 -367.522 -13477.8 GPRESSURE: 1451100 294.052 365.439 -73.2689 305.599 553.169 -291.371 -22.1138 -171.499 -1314.65 PRESSAVG: 1451100 651.943 97.0625 21.2332 97.0625 479.951 -14.8185 18.7563 -16.8696 -1121.65 GPRESSAVG: 1451100 652.558 112.96 14.4901 102.575 485.582 -17.1483 13.5318 -14.9115 -1120.77 ENERGY: 1451100 6431.0092 12129.7929 4958.5839 250.1901 -113476.8611 1213.9134 2.1772 0.0000 35056.8049 -53434.3895 307.1459 -88491.1944 -53250.8107 307.0515 -12362.2147 -155.8095 455891.7262 3.4152 5.7883 SMD 1451200 -21.2936 -7.94879 -8.23792 0 0 -62.259 PRESSURE: 1451200 -11798.1 388.395 299.758 388.395 -11754.7 -334.567 277.995 -333.196 -13263.6 GPRESSURE: 1451200 393.105 135.12 315.558 135.896 500.48 -66.0441 192.064 24.9983 -1096.44 PRESSAVG: 1451200 505.91 268.026 -31.194 268.026 456.552 -102.833 -48.292 -102.961 -970.43 GPRESSAVG: 1451200 505.603 258.684 -27.7751 264.07 461.744 -96.9597 -48.0096 -107.469 -974.564 ENERGY: 1451200 6468.3217 12317.0214 5076.6540 244.5487 -113644.3529 1309.0521 2.8999 0.0000 34749.9915 -53475.8637 304.4578 -88225.8551 -53291.3732 307.9587 -12272.1342 -67.6180 455359.7903 -2.6559 -2.4055 SMD 1451300 -21.4165 -7.61258 -8.26697 0 0 -60.3098 PRESSURE: 1451300 -12422.8 278.427 30.5115 278.427 -11456.9 -378.49 24.3719 -370.687 -12851.8 GPRESSURE: 1451300 274.712 243.968 -172.423 348.013 707.606 -142.117 -35.8157 -294.676 -741.788 PRESSAVG: 1451300 384.132 194.319 -89.0899 194.319 590.961 -146.837 -100.675 -141.148 -1049.93 GPRESSAVG: 1451300 386.824 190.444 -88.3278 187.704 589.65 -157.026 -105.561 -132.761 -1050.56 ENERGY: 1451300 6441.7717 12244.4137 5056.7014 243.2730 -113802.2764 1413.5548 1.9494 0.0000 34906.9464 -53493.6661 305.8330 -88400.6124 -53314.4505 306.9621 -12243.8571 80.1766 455484.5635 -24.9448 -24.6960 SMD 1451400 -20.9936 -8.42222 -8.09107 0 0 -72.6008 PRESSURE: 1451400 -11872.7 264.79 -118.132 264.79 -11422.2 203.007 -124.13 201.116 -12927.1 GPRESSURE: 1451400 814.36 46.868 56.0947 212.727 848.21 117.313 -47.6054 184.67 -876.387 PRESSAVG: 1451400 440.165 178.757 -126.728 178.757 434.033 -16.3375 -132.325 -14.3202 -979.818 GPRESSAVG: 1451400 439.259 177.565 -126.802 173.852 432.775 -17.7205 -123.348 -14.723 -977.532 ENERGY: 1451400 6441.4102 12158.4537 5084.3264 253.9968 -114172.1635 1630.0863 1.2034 0.0000 35092.1465 -53510.5403 307.4556 -88602.6867 -53323.4716 307.7414 -12074.0104 262.0609 454881.8225 -35.2069 -35.1660 SMD 1451500 -20.898 -8.6918 -7.86628 0 0 -88.2882 PRESSURE: 1451500 -12094.4 372.424 -245.414 372.424 -11785.5 89.8699 -248.588 86.6739 -13545.5 GPRESSURE: 1451500 348.475 91.0539 -233.043 178.232 463.689 -80.4642 -274.204 -37.0316 -1330.74 PRESSAVG: 1451500 463.116 140.91 6.88986 140.91 456.183 -97.5486 1.08685 -99.6426 -953.862 GPRESSAVG: 1451500 459.428 141.505 9.17228 148.047 452.642 -87.9052 1.74887 -104.627 -951.243 ENERGY: 1451500 6292.2202 12144.2805 5079.0727 239.8875 -113714.6741 1244.5687 1.1618 0.0000 35190.9486 -53522.5342 308.3212 -88713.4828 -53332.8355 307.6050 -12475.1234 -172.8578 456156.8153 -11.5209 -13.0578 SMD 1451600 -21.1045 -8.32276 -8.03999 0 0 -76.2889 PRESSURE: 1451600 -12434 278.686 -74.8225 278.686 -12151.2 24.7967 -80.9267 19.0563 -13306.5 GPRESSURE: 1451600 -61.3751 107.666 10.6679 125.125 -37.6789 39.2617 -177.62 27.0995 -1461.73 PRESSAVG: 1451600 620.023 119.409 -92.3043 119.409 492.942 -29.9932 -99.1013 -34.4345 -907.24 GPRESSAVG: 1451600 618.342 120.771 -103.138 116.968 501.949 -44.1777 -96.8825 -31.2564 -923.143 ENERGY: 1451600 6303.0113 12286.2073 5033.2917 236.6305 -113769.7504 1245.0426 0.8419 0.0000 35239.0287 -53425.6965 308.7425 -88664.7252 -53238.2942 308.6114 -12630.5781 -520.2604 456745.4575 68.5750 65.7160 SMD 1451700 -21.6154 -7.68291 -7.64022 0 0 -104.134 PRESSURE: 1451700 -11549.8 171.34 -117.564 171.34 -11673.5 123.86 -119.078 115.452 -12530.8 GPRESSURE: 1451700 750.555 -14.0073 -128.764 63.1756 525.227 -7.41362 -207.046 -82.1163 -374.421 PRESSAVG: 1451700 565.888 201.19 27.7094 201.19 443.563 -49.3437 24.3392 -54.0067 -1013.42 GPRESSAVG: 1451700 563.233 201.382 39.3487 197.86 441.235 -39.6866 5.11108 -47.0346 -1006.3 ENERGY: 1451700 6346.7574 12209.3869 5080.6602 245.8798 -113999.0563 1505.6955 1.5252 0.0000 35322.8484 -53286.3029 309.4768 -88609.1513 -53095.0913 308.5285 -11918.0508 300.4535 456144.4387 -1.3234 -0.6118 SMD 1451800 -20.7938 -8.18719 -7.8284 0 0 -91.129 PRESSURE: 1451800 -11606.1 581.573 237.191 581.573 -11616.1 72.9569 235.666 76.0455 -13178.9 GPRESSURE: 1451800 605.888 216.343 159.057 321.685 504.366 -71.1171 55.2582 -49.6774 -939.916 PRESSAVG: 1451800 583.111 157.769 -85.2867 157.769 477.729 -100.881 -86.2205 -103.679 -1039.14 GPRESSAVG: 1451800 583.94 169.244 -89.6691 155.975 485.486 -105.072 -76.3786 -107.796 -1038.18 ENERGY: 1451800 6430.2634 12166.6208 5050.6144 254.2146 -113688.3543 1347.2330 0.8171 0.0000 35172.3680 -53266.2230 308.1584 -88438.5910 -53077.5742 308.4377 -12133.6863 56.7793 455949.1231 7.2337 10.4142 SMD 1451900 -20.3605 -7.97027 -8.12642 0 0 -70.4923 PRESSURE: 1451900 -11718.6 518.447 29.5517 518.447 -11554.3 54.6006 31.182 67.0899 -12700.6 GPRESSURE: 1451900 470.779 237.44 -115.931 234.804 418.428 -158.952 -27.6614 -157.648 -872.619 PRESSAVG: 1451900 553.675 151.271 -74.0768 151.271 405.44 -78.7462 -71.321 -73.5801 -922.729 GPRESSAVG: 1451900 554.229 147.09 -70.4435 157.116 397.537 -68.0633 -73.7842 -78.8973 -918.649 ENERGY: 1451900 6339.3105 12287.0314 5052.1356 250.3893 -113555.8539 1244.4984 1.2174 0.0000 35119.1763 -53262.0948 307.6924 -88381.2712 -53081.1640 308.1291 -11991.1448 5.5295 456807.6883 12.1287 11.0389 SMD 1452000 -20.3137 -7.7709 -8.43462 0 0 -49.1484 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1452000 -11671.4 -61.8819 -515.024 -61.8819 -11827.2 -23.3608 -528.221 -6.63362 -12933.7 GPRESSURE: 1452000 697.665 -108.66 -531.06 -157.303 459.591 -75.101 -331.934 -137.056 -1075.94 PRESSAVG: 1452000 516.536 92.4208 -60.1404 92.4208 518.866 23.4554 -67.7293 42.0912 -1046 GPRESSAVG: 1452000 521.622 94.8262 -68.8142 90.8275 524.488 15.8811 -65.3351 45.3787 -1046.74 TIMING: 1452000 CPU: 33779.9, 0.0232858/step Wall: 33779.9, 0.0232858/step, 29.4178 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1452000 6406.2152 12370.0901 5028.5941 268.1042 -113589.8758 1145.8014 1.3041 0.0000 35113.3396 -53256.4272 307.6412 -88369.7668 -53073.0008 308.8263 -12144.0781 27.1052 457136.5706 -3.5332 -0.2091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1452000 WRITING COORDINATES TO DCD FILE AT STEP 1452000 WRITING COORDINATES TO RESTART FILE AT STEP 1452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1452000 FINISHED WRITING RESTART VELOCITIES SMD 1452100 -20.8884 -7.88939 -8.05197 0 0 -75.8039 PRESSURE: 1452100 -12348.6 246.593 205.105 246.593 -12037.6 -57.1014 202.297 -56.6083 -13189.9 GPRESSURE: 1452100 46.639 173.658 -75.0823 330.349 376.111 -89.2664 67.0457 -220.258 -1243.02 PRESSAVG: 1452100 570.929 84.7753 3.6455 84.7753 393.396 -11.2344 -8.38412 -1.41115 -957.912 GPRESSAVG: 1452100 570.196 86.0996 -4.19975 101.892 399.913 -2.16575 -1.44682 -1.39562 -967.66 ENERGY: 1452100 6400.4933 12147.1579 5026.7001 266.3590 -113399.1012 1109.1110 0.9726 0.0000 35054.7814 -53393.5259 307.1282 -88448.3074 -53205.7196 308.3864 -12525.3451 -273.4246 457514.8522 2.1377 0.8161 SMD 1452200 -21.4327 -8.22911 -7.66181 0 0 -102.981 PRESSURE: 1452200 -11763 -331.821 184.244 -331.821 -11331.1 -135.125 173.542 -131.573 -13785.5 GPRESSURE: 1452200 402.271 -262.111 211.112 -178.998 666.309 -125.279 -79.8552 -77.1635 -1371.81 PRESSAVG: 1452200 597.059 46.8465 -18.7118 46.8465 510.225 -6.83342 -27.022 -5.44274 -1151.7 GPRESSAVG: 1452200 586.286 45.7743 -12.9843 38.4983 495.02 -9.84003 -28.0973 -6.5444 -1131.59 ENERGY: 1452200 6376.8590 12260.0790 5010.7549 255.2494 -113717.3525 1397.8427 1.9519 0.0000 35117.5742 -53297.0413 307.6783 -88414.6155 -53108.5478 307.6648 -12293.2107 -101.0755 456312.9304 -14.8060 -16.7622 LDB: ============= START OF LOAD BALANCING ============== 33829 LDB: ============== END OF LOAD BALANCING =============== 33829 SMD 1452300 -21.1235 -8.22885 -7.56615 0 0 -109.697 PRESSURE: 1452300 -11588.3 117.183 6.18291 117.183 -12163.5 -360.471 -7.5236 -351.954 -12916 GPRESSURE: 1452300 915.251 132.683 -4.11242 -21.4431 374.858 -232.397 71.4965 -224.72 -812.438 PRESSAVG: 1452300 665.43 119.128 27.5327 119.128 483.996 -35.1041 15.8667 -28.2645 -1070.83 GPRESSAVG: 1452300 673.295 122.982 31.5489 109.583 486.391 -39.8586 21.5682 -25.2298 -1079.44 ENERGY: 1452300 6468.0534 12270.3848 5023.9652 247.6596 -113892.5728 1455.6274 2.5056 0.0000 35043.8369 -53380.5400 307.0323 -88424.3769 -53199.6813 307.8683 -12222.5972 159.2236 455711.1559 26.1978 26.7491 LDB: ============= START OF LOAD BALANCING ============== 33831.3 LDB: TIME 33831.3 LOAD: AVG 1.53547 MAX 1.58279 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25061 LDB: TIME 33831.3 LOAD: AVG 1.53547 MAX 1.58279 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25061 LDB: ============== END OF LOAD BALANCING =============== 33831.3 SMD 1452400 -20.9299 -8.09994 -7.85451 0 0 -89.7313 PRESSURE: 1452400 -11497.4 149.355 58.0419 149.355 -11552.3 -330.16 53.9076 -319.819 -13100.1 GPRESSURE: 1452400 842.777 269.799 -10.5545 217.844 822.776 -174.798 59.2326 -233.992 -815.203 PRESSAVG: 1452400 596.338 78.5865 61.0496 78.5865 480.5 -200.925 54.7643 -190.382 -1054.48 GPRESSAVG: 1452400 590.949 74.1287 55.5636 94.7877 483.71 -203.535 54.0503 -175.003 -1050.96 ENERGY: 1452400 6276.7121 12301.6418 5025.8907 252.3468 -113782.1361 1400.7225 2.1717 0.0000 35214.6035 -53308.0471 308.5285 -88522.6506 -53118.7994 307.9923 -12049.9272 283.4501 455788.5966 7.4516 7.9003 SMD 1452500 -20.9533 -8.50669 -7.83974 0 0 -90.8269 PRESSURE: 1452500 -11797 152.549 6.45719 152.549 -12029.8 -68.2668 -4.46499 -68.3313 -13553.8 GPRESSURE: 1452500 456.59 90.7814 88.4977 38.8574 375.156 16.189 71.5914 -77.4987 -1202.89 PRESSAVG: 1452500 664.5 88.0308 -26.7337 88.0308 469.322 3.84353 -35.144 8.08379 -1102.03 GPRESSAVG: 1452500 669.073 86.4394 -17.5902 69.7011 457.102 -0.957629 -42.806 -4.66118 -1107.6 ENERGY: 1452500 6366.3163 12146.2030 4999.6622 246.0848 -113695.1618 1321.1891 2.4017 0.0000 35236.5962 -53376.7084 308.7211 -88613.3046 -53186.2857 308.4978 -12460.1689 -123.7149 456127.8837 10.5966 6.1930 SMD 1452600 -21.1329 -8.06484 -8.28976 0 0 -59.6294 PRESSURE: 1452600 -11420.1 23.9053 -36.935 23.9053 -11788.5 -73.3667 -48.7629 -74.9925 -13131.7 GPRESSURE: 1452600 844.381 118.363 -32.9722 44.8853 626.627 -60.2159 -96.0675 2.25642 -1029.81 PRESSAVG: 1452600 591.823 64.9267 -15.5652 64.9267 434.648 -80.6946 -25.9747 -82.7778 -1030.65 GPRESSAVG: 1452600 596.833 65.0726 -22.2638 76.7781 443.732 -75.5889 -31.0611 -86.2689 -1029.31 ENERGY: 1452600 6465.6067 12166.7030 5064.1911 260.9910 -113723.7623 1451.2482 2.7589 0.0000 34977.3568 -53334.9064 306.4498 -88312.2632 -53150.0089 308.0689 -12113.4460 147.0645 455571.5189 -1.3944 3.7507 SMD 1452700 -21.0221 -8.50834 -8.16538 0 0 -68.3407 PRESSURE: 1452700 -11577.3 -139.212 -153.249 -139.212 -11834.4 -127.301 -170.137 -125.97 -13335.1 GPRESSURE: 1452700 530.714 -74.6183 -164.691 61.7604 518.375 -87.0046 -172.729 -132.721 -1390.06 PRESSAVG: 1452700 722.071 -65.0695 -37.3836 -65.0695 509.066 -136.443 -51.3328 -136.355 -1221.62 GPRESSAVG: 1452700 718.713 -63.0953 -29.6911 -68.5874 506.855 -129.479 -48.1136 -135.669 -1228.87 ENERGY: 1452700 6416.3441 12338.3588 4976.8702 235.7943 -113934.3887 1439.4459 1.6357 0.0000 35248.3938 -53277.5459 308.8245 -88525.9397 -53090.7560 307.3023 -12248.9179 -113.6587 456091.7885 3.1723 -1.1005 SMD 1452800 -20.7854 -8.45204 -7.84452 0 0 -90.7032 PRESSURE: 1452800 -12093.3 -176.145 229.742 -176.145 -11672.7 146.579 223.745 151.426 -13279.6 GPRESSURE: 1452800 338.934 -155.352 286.104 -241.634 549.255 94.0267 200.672 163.299 -1074.55 PRESSAVG: 1452800 613.703 51.5654 9.01979 51.5654 573.705 -75.3909 -1.53929 -71.4992 -1106.58 GPRESSAVG: 1452800 614.087 48.2806 8.25982 52.807 564.689 -85.7616 9.44625 -72.4683 -1097.83 ENERGY: 1452800 6427.7557 12159.7241 5046.0780 253.1263 -113932.3657 1469.0687 1.3142 0.0000 35340.6463 -53234.6523 309.6328 -88575.2986 -53045.7254 308.8456 -12348.5272 -62.1198 456096.5064 26.9426 26.9833 SMD 1452900 -20.8099 -7.78731 -7.85579 0 0 -89.99 PRESSURE: 1452900 -11821 55.5647 -102.859 55.5647 -11207.6 418.636 -97.9933 431.959 -13084.6 GPRESSURE: 1452900 374.815 22.5952 84.5678 74.5533 668.212 304.991 -6.07447 328.905 -1048.67 PRESSAVG: 1452900 449.934 -22.5373 11.3238 -22.5373 529.873 -68.7779 16.3737 -58.7356 -970.65 GPRESSAVG: 1452900 460.232 -13.8018 14.3508 -31.357 532.974 -68.2104 3.77658 -52.7325 -970.769 ENERGY: 1452900 6412.3076 12208.8130 5050.3084 246.9887 -113695.2408 1424.4960 1.7601 0.0000 35164.0768 -53186.4903 308.0858 -88350.5671 -52995.9381 308.3963 -12037.7230 -1.8805 456151.1213 3.0523 7.4792 SMD 1453000 -20.6733 -8.41077 -8.03463 0 0 -77.6335 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1453000 -11654.3 159.91 -51.3832 159.91 -11491.8 -244.968 -57.1417 -230.532 -13140.8 GPRESSURE: 1453000 600.895 218.149 126.107 246.605 667.932 -53.0802 87.7766 -179.989 -1064.93 PRESSAVG: 1453000 627.72 42.5514 54.216 42.5514 431.163 -19.0065 53.5707 -4.98622 -1063.16 GPRESSAVG: 1453000 620.02 32.8912 44.3561 49.6832 442.638 -15.0391 45.4334 -19.3507 -1064.74 TIMING: 1453000 CPU: 33803.2, 0.0232728/step Wall: 33803.2, 0.0232728/step, 29.3948 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1453000 6414.4855 12203.1164 5063.3421 236.9710 -113791.2451 1466.0517 1.8850 0.0000 35262.6410 -53142.7524 308.9493 -88405.3934 -52963.8515 308.6912 -12095.6398 67.9672 455674.8544 -1.4263 -0.6948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1453000 WRITING COORDINATES TO DCD FILE AT STEP 1453000 WRITING COORDINATES TO RESTART FILE AT STEP 1453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1453000 FINISHED WRITING RESTART VELOCITIES SMD 1453100 -20.504 -8.50345 -8.49128 0 0 -45.9759 PRESSURE: 1453100 -11935.8 197.803 173.841 197.803 -11385.9 147.61 159.452 150.58 -13923 GPRESSURE: 1453100 407.934 223.617 78.5512 25.1324 597.898 54.8622 293.503 173.595 -1636.8 PRESSAVG: 1453100 658.494 18.8413 7.83657 18.8413 560.352 71.7774 -2.57953 82.1408 -1177.32 GPRESSAVG: 1453100 661.785 25.7466 9.69319 21.4797 556.843 68.8933 9.83489 87.1987 -1173.62 ENERGY: 1453100 6404.8586 12341.8769 5093.4704 244.9248 -113536.2176 1245.6503 1.0905 0.0000 35171.1818 -53033.1643 308.1480 -88204.3461 -52839.9976 308.4350 -12414.9131 -210.3221 457505.3839 13.8432 15.0036 SMD 1453200 -20.2184 -8.20423 -8.29604 0 0 -59.6099 PRESSURE: 1453200 -11510.1 91.1561 140.709 91.1561 -11078.8 -2.5218 124.318 1.94799 -13110.3 GPRESSURE: 1453200 1048.95 -109.346 72.7526 66.0206 1004.59 22.601 -81.7247 4.40235 -947.705 PRESSAVG: 1453200 552.949 22.9753 45.5149 22.9753 548.236 67.7749 31.5358 70.0793 -1189.83 GPRESSAVG: 1453200 545.635 16.8482 44.3158 15.7182 545.926 76.79 31.8399 69.6405 -1193.55 ENERGY: 1453200 6441.0545 12288.4549 5006.6369 243.9137 -113482.1115 1218.9602 0.7774 0.0000 35261.1189 -53021.1949 308.9360 -88282.3138 -52841.0667 309.2149 -11899.7241 368.6100 456782.8891 -29.5473 -33.9974 SMD 1453300 -19.6649 -7.78013 -8.37597 0 0 -54.1263 PRESSURE: 1453300 -11276.2 12.0151 327.862 12.0151 -11176.3 71.6037 314.156 83.8064 -13437.8 GPRESSURE: 1453300 1131.56 229.658 -75.0915 243.292 799.244 134.582 205.231 205.79 -1109.61 PRESSAVG: 1453300 683.221 9.17246 101.011 9.17246 518.582 2.46086 88.0099 10.3972 -1218.29 GPRESSAVG: 1453300 683.589 13.8577 106.085 9.76557 518.107 -0.925784 77.9015 16.1909 -1217.31 ENERGY: 1453300 6405.3187 12262.8687 5009.6204 241.4491 -113641.7369 1342.6719 1.3993 0.0000 35276.7846 -53101.6242 309.0732 -88378.4088 -52911.6722 308.8821 -11963.4438 273.7312 455823.8576 -5.4948 -5.2042 SMD 1453400 -19.583 -7.82826 -8.33308 0 0 -57.1758 PRESSURE: 1453400 -11732 -96.8977 102.585 -96.8977 -12073.9 88.2425 86.3883 102.533 -13655.6 GPRESSURE: 1453400 577.668 206.11 174.653 34.4603 163.499 85.3349 116.963 156.496 -1371.03 PRESSAVG: 1453400 709.173 -70.6271 66.7528 -70.6271 505.567 77.4715 54.131 92.9983 -1284.71 GPRESSAVG: 1453400 706.531 -68.6672 64.0345 -60.5576 505.339 72.2293 65.8305 88.6412 -1288.04 ENERGY: 1453400 6407.0119 12254.9832 5002.6914 247.6597 -113659.9938 1250.2099 1.5863 0.0000 35315.3779 -53180.4735 309.4114 -88495.8514 -52989.8269 309.5609 -12487.1751 -209.9546 455555.8765 -23.3231 -25.3898 SMD 1453500 -20.2965 -8.06872 -8.18323 0 0 -67.6566 PRESSURE: 1453500 -11772.9 -280.475 45.3602 -280.475 -11602.2 -44.5431 41.7507 -26.5296 -13260.9 GPRESSURE: 1453500 542.03 -265.822 -87.0674 -64.0469 383.674 34.6623 17.9337 246.768 -1068.29 PRESSAVG: 1453500 669.277 -23.3141 70.4914 -23.3141 610.199 -13.158 58.3494 4.54611 -1154.42 GPRESSAVG: 1453500 675.493 -27.6613 65.5308 -26.6068 611.455 -18.6205 55.315 13.0248 -1148.37 ENERGY: 1453500 6441.6379 12306.8492 5045.8579 224.9340 -113824.7609 1281.6885 1.5684 0.0000 35288.1738 -53234.0512 309.1730 -88522.2250 -53050.3279 309.7032 -12211.9539 -47.5289 455357.3670 41.6850 46.1920 SMD 1453600 -21.015 -8.34098 -8.16996 0 0 -68.648 PRESSURE: 1453600 -12023.9 -81.9085 -127.028 -81.9085 -11374.8 -249.171 -128.959 -238.252 -13872.9 GPRESSURE: 1453600 264.332 -20.6281 -354.173 -37.2236 412.912 -303.629 -150.403 -243.748 -1534.7 PRESSAVG: 1453600 672.306 -50.1043 124.722 -50.1043 504.2 7.42483 124.669 22.9208 -1271.64 GPRESSAVG: 1453600 667.989 -49.4374 131.373 -53.0949 506.287 10.0167 128.983 19.5578 -1271.98 ENERGY: 1453600 6463.4922 12363.0987 5050.9640 254.4527 -113671.1170 1207.6392 1.2469 0.0000 35104.4899 -53225.7335 307.5637 -88330.2234 -53039.9504 308.9389 -12423.8923 -285.8176 455787.4091 -31.7096 -32.5677 SMD 1453700 -21.3636 -8.46463 -7.63524 0 0 -105.869 PRESSURE: 1453700 -11913.1 115.952 105.521 115.952 -11813.4 -128.885 93.3183 -127.058 -13641 GPRESSURE: 1453700 492.884 -138.963 61.7925 95.5519 522.909 -124.528 -157.759 -58.4668 -1539.78 PRESSAVG: 1453700 586.661 -78.6137 38.5242 -78.6137 569.258 -73.866 27.4354 -66.1847 -1182.74 GPRESSAVG: 1453700 593.893 -83.7523 40.0144 -76.1925 569.726 -78.7452 24.6246 -58.2896 -1189.14 ENERGY: 1453700 6431.3188 12281.4054 5080.2875 240.2187 -113368.6076 1082.6757 1.5554 0.0000 35018.4643 -53232.6819 306.8100 -88251.1462 -53041.2143 308.6026 -12455.8235 -174.6609 456067.1626 -8.9403 -8.5084 SMD 1453800 -21.2228 -7.62549 -6.91975 0 0 -155.65 PRESSURE: 1453800 -11380.3 -106.355 180.116 -106.355 -12036 223.477 178.388 223.512 -13822 GPRESSURE: 1453800 954.632 40.7113 42.3893 -84.4217 290.661 43.9762 91.261 -5.93413 -1469.89 PRESSAVG: 1453800 650.214 -23.1119 83.2679 -23.1119 596.135 -109.301 73.3897 -108.747 -1288.49 GPRESSAVG: 1453800 646.292 -26.5167 87.9646 -23.7413 594.295 -98.621 67.6552 -120.505 -1284.62 ENERGY: 1453800 6432.2407 12237.8124 5033.4194 244.7081 -113681.1802 1308.4045 0.3774 0.0000 35169.9665 -53254.2511 308.1374 -88424.2176 -53074.3403 308.5602 -12412.7863 -74.8662 456245.9995 -14.0487 -14.6767 SMD 1453900 -21.1912 -8.14302 -7.41962 0 0 -120.989 PRESSURE: 1453900 -11879 -150.852 260.121 -150.852 -12223.5 -83.751 260.643 -85.493 -13557.7 GPRESSURE: 1453900 507.945 -24.1989 298.991 -69.9981 187.89 63.9772 -17.8699 -15.3556 -1266.57 PRESSAVG: 1453900 661.174 -7.36883 96.2582 -7.36883 648.972 20.807 95.3681 18.5496 -1255.54 GPRESSAVG: 1453900 657.343 9.89772 95.0049 1.37114 644.747 21.0852 108.402 16.7579 -1258.66 ENERGY: 1453900 6469.7734 12305.5524 5054.9280 237.6516 -113831.2854 1283.8484 0.7786 0.0000 35220.0131 -53258.7400 308.5758 -88478.7530 -53070.9520 308.9035 -12553.3908 -190.2451 455904.8173 18.2005 14.4753 SMD 1454000 -21.4407 -7.91969 -7.61216 0 0 -107.681 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1454000 -11604.6 -238.016 -21.2066 -238.016 -12040.6 483.236 -20.4484 481.662 -13520.7 GPRESSURE: 1454000 724.58 -68.2492 -121.55 -178.616 358.349 381.309 -98.3189 569.864 -1199.49 PRESSAVG: 1454000 741.765 -98.2601 113.987 -98.2601 545.687 -1.89316 115.349 -2.05137 -1240.35 GPRESSAVG: 1454000 750.522 -98.3524 111.611 -105.11 543.638 3.20014 104.76 -2.59765 -1236.99 TIMING: 1454000 CPU: 33826.4, 0.0231866/step Wall: 33826.4, 0.0231866/step, 29.2796 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1454000 6441.8797 12171.7847 5099.9188 252.8351 -113982.9438 1384.2595 0.7523 0.0000 35354.0917 -53277.4222 309.7506 -88631.5139 -53091.3765 309.4500 -12388.6226 -38.8539 455127.5018 15.7009 19.0552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1454000 WRITING COORDINATES TO DCD FILE AT STEP 1454000 WRITING COORDINATES TO RESTART FILE AT STEP 1454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1454000 FINISHED WRITING RESTART VELOCITIES SMD 1454100 -21.3341 -7.58324 -8.14985 0 0 -70.3928 PRESSURE: 1454100 -11423.8 315.511 -217.467 315.511 -11293 80.6958 -213.166 83.3175 -13178 GPRESSURE: 1454100 875.152 44.8327 -181.413 71.4333 731.003 30.7365 -80.6852 109.952 -1008.25 PRESSAVG: 1454100 726.468 3.08475 121.325 3.08475 485.975 123.366 124.822 124.352 -1279.35 GPRESSAVG: 1454100 725.569 -4.13006 123.993 5.1229 486.169 114.533 127.855 126.075 -1284.82 ENERGY: 1454100 6407.9701 12127.3416 5119.2458 270.1080 -113592.3112 1227.9376 0.3397 0.0000 35194.8216 -53244.5469 308.3551 -88439.3685 -53058.2657 308.5955 -11964.9415 199.3032 455909.3592 -22.3023 -24.3599 SMD 1454200 -21.8996 -7.53465 -8.20844 0 0 -66.3912 PRESSURE: 1454200 -11846.7 327.823 59.4485 327.823 -11323 -92.0652 53.637 -84.8947 -13701 GPRESSURE: 1454200 560.733 137.524 113.563 155.938 653.501 -104.26 1.72365 -4.88235 -1383.46 PRESSAVG: 1454200 569.355 50.9684 158.566 50.9684 580.962 59.0116 155.514 64.9424 -1105.4 GPRESSAVG: 1454200 566.571 44.2885 147.963 52.2947 582.732 55.5848 150.597 68.3333 -1099.9 ENERGY: 1454200 6457.2928 12402.9702 5058.3309 262.4999 -113954.4349 1421.6071 0.5475 0.0000 35145.2333 -53205.9532 307.9207 -88351.1866 -53022.9458 308.8176 -12290.2702 -56.4082 455529.2323 14.9714 16.4686 SMD 1454300 -21.8001 -7.37282 -8.39753 0 0 -53.3231 PRESSURE: 1454300 -12497 154.949 35.158 154.949 -11746.6 78.3773 19.0214 72.9356 -13976.1 GPRESSURE: 1454300 -214.673 -1.38098 -6.68969 76.9145 276.91 -13.7253 -18.6753 72.4988 -1639.54 PRESSAVG: 1454300 699.224 89.1111 131.154 89.1111 625.992 -1.26968 119.329 -0.0773551 -1239.87 GPRESSAVG: 1454300 696.23 97.2012 135.376 90.2821 631.871 6.97743 124.073 -0.859766 -1232.13 ENERGY: 1454300 6422.3957 12310.9857 5065.6428 259.8027 -113591.5407 1228.0849 0.9736 0.0000 35177.1435 -53126.5118 308.2003 -88303.6553 -52943.1676 308.7108 -12739.9108 -525.7670 457005.0231 28.4476 31.9897 SMD 1454400 -21.1501 -7.35225 -8.79715 0 0 -25.6274 PRESSURE: 1454400 -11581.3 310.789 -293.106 310.789 -11196.2 47.8695 -298.635 40.6998 -12692.9 GPRESSURE: 1454400 551.598 97.7294 -152.359 108.265 629.411 -25.4281 -347.103 224.424 -646.098 PRESSAVG: 1454400 538.505 77.1853 -27.1005 77.1853 464.272 113.664 -32.9808 106.306 -1055 GPRESSAVG: 1454400 540.53 79.696 -28.3206 78.7854 461.135 111.758 -34.8362 105.086 -1068.38 ENERGY: 1454400 6442.7813 12399.7418 5027.9206 262.9894 -113895.3910 1474.7587 2.0629 0.0000 35161.5395 -53123.5969 308.0635 -88285.1364 -52942.0714 309.3864 -11823.4631 178.3038 456959.2059 -17.4061 -22.2367 SMD 1454500 -20.9743 -7.62684 -8.67864 0 0 -33.9304 PRESSURE: 1454500 -12107 249.045 159.968 249.045 -11518.6 -128.054 158.175 -137.66 -14317.9 GPRESSURE: 1454500 325.328 255.248 13.2999 148.625 419.19 -54.6091 -82.8911 30.5984 -1892.94 PRESSAVG: 1454500 594.415 41.4588 44.7719 41.4588 590.099 154.72 43.2903 142.24 -1117.19 GPRESSAVG: 1454500 598.578 43.8779 46.174 21.1681 587.958 150.691 46.2126 134.209 -1113.56 ENERGY: 1454500 6463.9073 12212.6968 5069.9766 237.0656 -113547.0122 1271.8916 1.2475 0.0000 35135.8705 -53154.3564 307.8386 -88290.2268 -52970.3010 309.0327 -12647.8336 -382.8064 457089.1066 22.4418 24.3239 SMD 1454600 -20.6647 -8.32047 -7.86898 0 0 -90.2546 PRESSURE: 1454600 -11426.8 101.734 285.966 101.734 -11118.8 -152.256 292.358 -153.871 -13051.8 GPRESSURE: 1454600 875.023 68.8339 41.7123 144.115 1090.91 3.65344 -116.055 -244.294 -701.209 PRESSAVG: 1454600 652.013 92.7935 113.618 92.7935 544.761 -17.5333 117.928 -23.5831 -1219.75 GPRESSAVG: 1454600 643.524 78.6211 114.927 108.925 546.703 -16.0232 104.153 -21.8922 -1215.58 ENERGY: 1454600 6385.2227 12399.0868 5101.6078 243.1554 -113932.9623 1418.0570 1.1280 0.0000 35224.0464 -53160.6582 308.6112 -88384.7046 -52973.8914 308.7459 -11865.7992 421.5759 455587.9793 -7.6579 -8.4517 SMD 1454700 -20.7317 -8.25145 -7.38671 0 0 -123.832 PRESSURE: 1454700 -11718.3 187.198 321.228 187.198 -11613 -61.3623 324.186 -66.4784 -13601.6 GPRESSURE: 1454700 663.998 381.07 170.248 213.565 521.109 37.9111 145.894 -13.922 -1375.42 PRESSAVG: 1454700 545.249 126.871 105.39 126.871 641.757 69.0325 112.528 64.8847 -1116.69 GPRESSAVG: 1454700 541.56 136.04 99.1444 118.089 643.086 66.9304 123.906 69.532 -1119.84 ENERGY: 1454700 6418.8663 12423.8588 5005.3439 267.1594 -114073.6177 1440.4934 0.6068 0.0000 35322.7939 -53194.4952 309.4764 -88517.2891 -53011.6773 309.8288 -12310.9381 -63.4367 455848.3810 23.4399 21.6017 SMD 1454800 -20.3525 -7.87371 -7.46235 0 0 -118.646 PRESSURE: 1454800 -11133.3 -183.757 243.038 -183.757 -11010.1 86.8512 239.581 79.8935 -12850.6 GPRESSURE: 1454800 1402.31 -48.9354 163.897 -37.7954 1048.87 161.756 126.636 98.2015 -495.779 PRESSAVG: 1454800 570.186 49.3292 233.476 49.3292 540.602 102.888 237.609 95.3459 -1136.42 GPRESSAVG: 1454800 574.682 48.9052 240.004 60.2503 546.312 115.313 239.4 84.8344 -1134.1 ENERGY: 1454800 6350.3114 12356.4243 5095.2781 249.5465 -114018.5996 1546.6011 0.8498 0.0000 35176.1118 -53243.4766 308.1912 -88419.5883 -53054.5692 309.7339 -11664.6845 651.8007 455143.8944 -8.5424 -4.3675 SMD 1454900 -20.6054 -8.18233 -7.7852 0 0 -96.2842 PRESSURE: 1454900 -12244.8 -41.2157 171.76 -41.2157 -12054.7 414.667 168.691 407.518 -13785.7 GPRESSURE: 1454900 142.427 20.0501 17.4054 -100.071 243.666 369.676 168.387 374.775 -1380.71 PRESSAVG: 1454900 550.851 37.6718 68.7045 37.6718 537.061 69.3347 62.6724 61.8285 -1096.37 GPRESSAVG: 1454900 552.636 42.275 66.0253 27.7779 535.221 56.7562 59.3347 73.0093 -1094.51 ENERGY: 1454900 6378.3457 12302.2993 5067.6806 273.6015 -113606.4885 1156.5102 1.9232 0.0000 35176.5609 -53249.5671 308.1951 -88426.1280 -53064.7210 309.2029 -12695.0405 -331.5381 456019.9048 -2.8209 -2.2186 SMD 1455000 -20.7399 -7.63342 -8.0846 0 0 -75.5513 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1455000 -11521.1 -87.7511 362.028 -87.7511 -11876.6 169.293 363.007 171.287 -13556.2 GPRESSURE: 1455000 658.81 5.52957 228.782 -121.307 518.419 93.5058 306.175 -57.0817 -1209 PRESSAVG: 1455000 732.899 0.0869125 47.1673 0.0869125 560.345 70.347 42.6774 68.1876 -1324.3 GPRESSAVG: 1455000 731.177 -3.18709 49.3261 7.87399 555.695 60.7422 35.9339 61.7561 -1324.16 TIMING: 1455000 CPU: 33849.6, 0.0231664/step Wall: 33849.6, 0.0231664/step, 29.2476 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1455000 6294.6915 12465.9762 5087.3002 242.3217 -113656.1914 1248.4678 1.1665 0.0000 35076.9246 -53239.3429 307.3222 -88316.2675 -53047.8537 307.9914 -12317.9653 -10.5916 456073.4742 -10.3508 -12.4286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1455000 WRITING COORDINATES TO DCD FILE AT STEP 1455000 WRITING COORDINATES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART VELOCITIES SMD 1455100 -20.7117 -8.00158 -7.60693 0 0 -108.809 PRESSURE: 1455100 -11372 -125.218 303.913 -125.218 -11689.6 8.50019 312.207 10.2567 -14003 GPRESSURE: 1455100 959.354 -6.74892 325.701 -132.986 787.431 -171.912 213.547 66.0551 -1445.26 PRESSAVG: 1455100 754.715 11.2736 84.9864 11.2736 446.481 130.737 91.4132 131.511 -1192.61 GPRESSAVG: 1455100 749.347 16.8041 74.7575 6.0838 448.354 133.052 102.193 140.338 -1191.72 ENERGY: 1455100 6430.3729 12333.1481 5017.6964 251.7860 -113904.1584 1472.0261 1.0761 0.0000 35091.7591 -53306.2937 307.4522 -88398.0528 -53113.0072 308.8871 -12354.8890 100.5082 456629.1906 2.8635 1.9946 SMD 1455200 -21.1288 -8.45759 -7.66186 0 0 -105.062 PRESSURE: 1455200 -11600.3 178.921 -98.6128 178.921 -12022.3 -66.8062 -95.9029 -68.5771 -13527.6 GPRESSURE: 1455200 499.844 1.17823 -191.585 71.986 52.9068 -48.1068 -84.1846 -205.803 -1313.68 PRESSAVG: 1455200 534.027 31.1914 138.46 31.1914 565.433 50.9769 147.358 51.0584 -1116.61 GPRESSAVG: 1455200 529.676 24.6754 145.104 28.5809 556.029 56.1359 144.105 49.9428 -1116.52 ENERGY: 1455200 6500.2647 12184.7941 5079.0656 246.6993 -113597.3633 1153.2194 0.1160 0.0000 35128.2144 -53304.9899 307.7716 -88433.2043 -53120.9596 308.3147 -12383.3637 -253.6432 455829.0011 -5.7170 -10.2712 SMD 1455300 -21.0299 -8.43765 -7.74123 0 0 -99.6171 PRESSURE: 1455300 -10890.1 97.5479 45.3847 97.5479 -11058.5 89.2524 46.5448 85.1757 -13237.2 GPRESSURE: 1455300 1166.9 50.5274 44.7514 -104.319 1071.57 -184.633 -143.216 -56.1956 -1040.51 PRESSAVG: 1455300 579.505 107.815 -49.7306 107.815 628.854 33.1137 -49.2597 27.9038 -1152.15 GPRESSAVG: 1455300 583.385 101.717 -46.5434 109.122 637.577 37.6023 -49.6722 24.1214 -1157.5 ENERGY: 1455300 6422.5268 12271.3132 5099.7582 276.9154 -113977.9017 1567.0621 0.5553 0.0000 35127.3781 -53212.3926 307.7642 -88339.7707 -53027.5457 308.0199 -11728.5996 399.3170 455050.9979 18.7367 21.1537 SMD 1455400 -21.1116 -8.69018 -7.35055 0 0 -126.831 PRESSURE: 1455400 -11328.8 5.87868 -123.763 5.87868 -11407 410.462 -127.626 410.206 -13200.6 GPRESSURE: 1455400 908.59 174.076 -93.2683 -95.9328 849.949 124.42 -110.732 238.767 -750.803 PRESSAVG: 1455400 546.206 208.821 -0.0817558 208.821 690.698 41.163 -3.71976 38.3998 -1235.2 GPRESSAVG: 1455400 554.048 212.696 -7.28238 199.657 689.516 38.534 0.247963 50.6571 -1232.92 ENERGY: 1455400 6450.9057 12192.0713 5059.3706 260.3556 -113713.2578 1259.8581 0.4492 0.0000 35271.3491 -53218.8983 309.0256 -88490.2474 -53038.9547 308.9931 -11978.8212 335.9118 455332.4746 0.5671 3.5497 SMD 1455500 -20.9153 -7.74311 -7.26951 0 0 -132.531 PRESSURE: 1455500 -12399.4 255.758 260.409 255.758 -11613.9 95.9085 260.513 86.4865 -14224.9 GPRESSURE: 1455500 -88.0014 221.085 301.658 178.896 280.798 -100.786 288.347 -178.845 -1856.44 PRESSAVG: 1455500 623.402 132.498 0.139412 132.498 600.359 19.7839 -4.78347 14.2539 -1207.7 GPRESSAVG: 1455500 619.842 129.662 4.56423 146.316 589.604 26.1068 -3.76038 4.68753 -1208.28 ENERGY: 1455500 6433.9932 12330.5149 5071.5845 257.2308 -113694.9439 1096.5357 0.4939 0.0000 35340.8123 -53163.7787 309.6342 -88504.5909 -52977.9811 309.3366 -12746.0466 -554.5484 455885.5670 5.3529 0.3894 SMD 1455600 -20.5586 -7.66977 -7.42874 0 0 -121.537 PRESSURE: 1455600 -11747.4 381.236 -34.8829 381.236 -11202.2 369.635 -39.6265 353.161 -13716.2 GPRESSURE: 1455600 544.174 217.845 -33.514 247.642 560.531 188.029 77.9945 177.492 -1367.07 PRESSAVG: 1455600 596.024 163.772 25.6637 163.772 678.633 43.7579 22.5036 33.0492 -1302.72 GPRESSAVG: 1455600 600.11 173.804 30.1052 146.467 682.243 42.9582 27.9172 26.6578 -1304.52 ENERGY: 1455600 6350.9242 12200.8470 4994.4188 252.8901 -113201.9924 1069.1780 0.7802 0.0000 35152.2001 -53180.7540 307.9817 -88332.9541 -52989.3800 307.9448 -12221.9101 -87.4558 456308.1941 -9.3527 -7.3900 SMD 1455700 -19.9693 -7.74315 -7.55325 0 0 -112.955 PRESSURE: 1455700 -11260.2 276.127 -89.767 276.127 -10788.5 -214.072 -102.588 -231.012 -13236.7 GPRESSURE: 1455700 1190.52 185.774 -8.40868 -7.46581 1242.4 -92.4139 0.23259 -171.288 -694.187 PRESSAVG: 1455700 578.96 168 62.8235 168 701.108 76.8792 54.2738 59.6472 -1278.54 GPRESSAVG: 1455700 582.428 158.29 65.5613 169.164 702.018 59.0699 43.7386 63.3953 -1267.71 ENERGY: 1455700 6371.8178 12246.3276 5075.1502 254.2922 -114067.8988 1603.5739 1.6070 0.0000 35381.8992 -53133.2307 309.9942 -88515.1299 -52946.5242 308.8018 -11761.7927 579.5771 454441.8703 0.5110 5.5780 SMD 1455800 -20.2757 -7.67632 -7.85626 0 0 -91.9723 PRESSURE: 1455800 -12180.5 -10.1658 221.905 -10.1658 -11948.7 70.364 211.005 56.5361 -13839.7 GPRESSURE: 1455800 118.434 118.346 194.04 -77.1268 184.161 37.7022 -63.895 -49.1456 -1580.37 PRESSAVG: 1455800 559.458 166.065 161.786 166.065 748.139 82.5811 152.245 67.6448 -1260.08 GPRESSAVG: 1455800 563.993 157.691 152.935 174.439 746.189 100.71 149.934 60.2893 -1263.1 ENERGY: 1455800 6473.1055 12305.7056 5039.6703 242.4865 -113439.1766 1037.8790 1.4534 0.0000 35229.7911 -53109.0852 308.6615 -88338.8763 -52931.4993 309.3375 -12656.2739 -425.9255 455391.9569 15.8407 15.6955 SMD 1455900 -21.0315 -7.64421 -7.70585 0 0 -102.492 PRESSURE: 1455900 -11698.1 155.147 176.899 155.147 -11723.7 -36.3997 170.238 -51.0766 -13134.2 GPRESSURE: 1455900 564.874 -6.81097 97.6746 50.5239 652.199 -278.921 267.004 47.4444 -1126.38 PRESSAVG: 1455900 624.922 132.724 159.464 132.724 634.376 33.1059 149.678 17.2994 -1286.77 GPRESSAVG: 1455900 606.106 135.002 161.572 142.976 643.942 25.911 155.066 33.7593 -1288.14 ENERGY: 1455900 6394.3144 12317.0127 5005.7785 261.0089 -113584.4198 1151.1964 1.6902 0.0000 35281.5820 -53171.8369 309.1153 -88453.4189 -52987.5674 309.8335 -12185.3456 30.2300 454203.5482 -9.1569 -12.6982 SMD 1456000 -21.4452 -7.92792 -7.63427 0 0 -107.535 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1456000 -11855.6 625.948 -65.9043 625.948 -11855.9 244.034 -71.663 229.215 -13256.9 GPRESSURE: 1456000 774.901 479.266 -31.1465 329.704 458.458 204.003 -298.079 2.01633 -856.236 PRESSAVG: 1456000 704.002 235.45 184.65 235.45 572.017 -2.87392 178.761 -17.4235 -1285.87 GPRESSAVG: 1456000 706.056 245.879 190.851 231.408 570.479 4.19617 175.472 -35.4335 -1285.89 TIMING: 1456000 CPU: 33872.6, 0.0230643/step Wall: 33872.6, 0.0230643/step, 29.1122 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1456000 6365.7220 12181.5489 5062.4307 259.2979 -113465.5863 1013.1597 2.1386 0.0000 35350.2346 -53231.0539 309.7168 -88581.2884 -53043.2048 309.0147 -12322.8107 125.7075 454415.5706 -3.2856 -3.1198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1456000 WRITING COORDINATES TO DCD FILE AT STEP 1456000 WRITING COORDINATES TO RESTART FILE AT STEP 1456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1456000 FINISHED WRITING RESTART VELOCITIES SMD 1456100 -21.2136 -7.8964 -7.70885 0 0 -102.423 PRESSURE: 1456100 -11452.9 -33.8342 427.162 -33.8342 -11565.3 60.6315 420.269 51.091 -12919.3 GPRESSURE: 1456100 994.483 56.0895 253.36 -47.8145 609.334 89.7684 143.058 24.0376 -670.194 PRESSAVG: 1456100 821.56 114.332 61.9046 114.332 452.856 122.943 53.792 109.809 -1282.19 GPRESSAVG: 1456100 825.963 108.126 56.6384 105.53 451.659 118.706 48.6989 120.075 -1291.49 ENERGY: 1456100 6419.6757 12321.7369 5050.4888 240.2710 -113842.4673 1368.5538 1.3746 0.0000 35173.7172 -53266.6493 308.1702 -88440.3665 -53081.1125 308.8524 -11979.1918 311.2076 453785.3558 -2.5911 -4.6225 SMD 1456200 -20.5731 -7.8966 -7.86109 0 0 -91.9141 PRESSURE: 1456200 -10923.7 182.248 -1.91567 182.248 -11519.8 71.8949 -10.1459 57.0344 -13226.5 GPRESSURE: 1456200 1263.75 138.409 69.2572 195.078 982.354 50.1838 -30.4667 22.9082 -785.226 PRESSAVG: 1456200 716.17 98.9315 99.0274 98.9315 524.618 161.942 93.4248 149.069 -1167.16 GPRESSAVG: 1456200 718.028 109.716 99.988 104.892 521.777 162.59 104.732 155.682 -1161.95 ENERGY: 1456200 6362.3792 12314.4719 5012.2205 243.1752 -113863.1632 1453.2674 2.4857 0.0000 35193.7437 -53281.4196 308.3457 -88475.1633 -53097.1471 308.1241 -11890.0100 486.9598 454838.9929 24.5419 25.9522 LDB: ============= START OF LOAD BALANCING ============== 33921.6 LDB: ============== END OF LOAD BALANCING =============== 33921.6 SMD 1456300 -20.259 -8.28199 -7.85245 0 0 -92.5841 PRESSURE: 1456300 -11661.1 268.515 -8.28811 268.515 -11927.8 317.582 -20.8331 298.531 -13738.9 GPRESSURE: 1456300 459.56 276.538 16.4094 145.811 480.15 28.935 -46.4631 26.5584 -1405.73 PRESSAVG: 1456300 703.672 120.372 -46.255 120.372 415.016 97.9231 -56.8479 78.7587 -1053.57 GPRESSAVG: 1456300 696.188 123.717 -43.7761 119.589 412.807 85.2229 -61.1885 76.3307 -1057.93 ENERGY: 1456300 6418.3708 12303.6793 4986.6690 269.0233 -113645.3985 1189.3130 1.9512 0.0000 35228.3204 -53248.0715 308.6486 -88476.3920 -53058.5951 308.8751 -12442.5738 -155.3400 454616.1370 21.7045 17.0201 LDB: ============= START OF LOAD BALANCING ============== 33923.9 LDB: TIME 33923.9 LOAD: AVG 1.54857 MAX 1.60882 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26361 LDB: TIME 33923.9 LOAD: AVG 1.54857 MAX 1.60882 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26361 LDB: ============== END OF LOAD BALANCING =============== 33923.9 SMD 1456400 -20.3113 -8.58501 -7.88273 0 0 -90.5497 PRESSURE: 1456400 -11137.6 475.26 30.6004 475.26 -11224 614.97 12.6841 603.931 -12707.2 GPRESSURE: 1456400 901.671 137.287 -38.3102 117.432 871.944 139.489 119.284 291.367 -646.089 PRESSAVG: 1456400 707.225 201.357 48.7611 201.357 317.351 93.9577 31.3191 78.1479 -1101.29 GPRESSAVG: 1456400 708.443 200.487 54.1466 202.087 320.702 98.1639 31.5175 78.043 -1100.37 ENERGY: 1456400 6398.8631 12201.2777 5022.5595 254.3305 -113491.6068 1329.0484 1.6340 0.0000 35049.8118 -53234.0817 307.0847 -88283.8935 -53056.4585 308.4695 -11689.5958 375.8420 454727.0124 -25.5698 -23.7418 SMD 1456500 -20.9662 -8.58508 -7.71976 0 0 -101.943 PRESSURE: 1456500 -11691.9 388.736 68.9002 388.736 -12442.1 10.6555 42.9339 -7.73288 -13212.8 GPRESSURE: 1456500 245.752 200.693 -34.1405 253.218 -35.96 -73.8437 -166.188 10.99 -1200.01 PRESSAVG: 1456500 666.444 38.7537 15.4291 38.7537 359.818 127.9 -7.60258 113.723 -1108.66 GPRESSAVG: 1456500 671.648 28.0073 16.5726 40.8082 368.731 137.098 -7.94149 112.308 -1106.77 ENERGY: 1456500 6468.7873 12213.4285 5025.8917 266.5384 -113549.4605 1168.5884 3.1290 0.0000 35145.6135 -53257.4837 307.9240 -88403.0972 -53076.1311 308.8298 -12448.9163 -330.0718 455235.8246 -27.4669 -22.1309 SMD 1456600 -21.414 -8.06314 -7.88191 0 0 -90.7456 PRESSURE: 1456600 -12091.4 410.038 -141.996 410.038 -12206.5 -301.673 -156.835 -316.987 -13486.6 GPRESSURE: 1456600 311.376 169.75 13.1803 322.529 181.024 -204.225 -48.2959 -196.131 -1510.74 PRESSAVG: 1456600 710.122 91.3979 -23.7648 91.3979 361.815 23.7139 -44.3179 6.49441 -1026.39 GPRESSAVG: 1456600 713.945 95.7948 -32.1819 93.7312 361.05 16.1497 -50.3135 14.7133 -1032.76 ENERGY: 1456600 6382.5910 12203.9031 5004.0572 243.7780 -113391.0783 1041.1820 2.1953 0.0000 35163.9739 -53349.3979 308.0849 -88513.3717 -53160.3143 308.7261 -12594.8391 -339.4451 455055.7067 15.1819 14.0776 SMD 1456700 -20.8935 -8.08694 -8.66114 0 0 -36.6754 PRESSURE: 1456700 -11749 369.362 308.632 369.362 -12415.9 -85.8651 280.409 -100.366 -13430.1 GPRESSURE: 1456700 933.324 287.763 228.219 321.301 183.487 157.028 398.529 133.716 -1445.08 PRESSAVG: 1456700 741.877 86.5311 88.8683 86.5311 335.993 36.923 67.928 20.5701 -1013.83 GPRESSAVG: 1456700 742.691 80.8575 86.9149 92.1526 329.997 39.5165 77.366 -1.27356 -1007.68 ENERGY: 1456700 6455.0527 12243.8493 5093.4050 249.9647 -113747.3295 1236.9402 2.8235 0.0000 35238.4952 -53226.7990 308.7378 -88465.2941 -53042.1232 309.1299 -12531.6811 -109.4230 454390.9133 21.3473 21.6676 SMD 1456800 -21.2188 -8.11252 -8.21474 0 0 -67.7601 PRESSURE: 1456800 -11798 90.495 -321.983 90.495 -11903.8 -392.298 -342.182 -405.547 -13248.7 GPRESSURE: 1456800 809.016 153.041 -198.378 257.472 369.903 -284.883 -50.4043 -104.985 -1113.25 PRESSAVG: 1456800 558.264 79.2613 -26.9928 79.2613 388.855 -0.92262 -52.1835 -11.8135 -1005.92 GPRESSAVG: 1456800 551.223 81.24 -20.528 78.4591 390.736 -1.94271 -60.8345 -4.25925 -1008.2 ENERGY: 1456800 6337.3427 12193.1627 5036.7550 279.0792 -113367.1109 1138.1538 2.6823 0.0000 35014.0581 -53365.8771 306.7714 -88379.9352 -53178.8050 308.7459 -12316.8388 21.8893 456377.9067 -19.6000 -22.0807 SMD 1456900 -20.9956 -8.19529 -7.72621 0 0 -101.772 PRESSURE: 1456900 -12118.2 274.053 48.4392 274.053 -11894.6 76.4849 31.2442 60.3361 -12998.2 GPRESSURE: 1456900 257.328 153.779 -90.6908 96.2192 341.329 296.538 -21.4362 211.125 -940.931 PRESSAVG: 1456900 539.74 115.353 -21.0355 115.353 434.74 87.8286 -37.1184 74.7285 -970.71 GPRESSAVG: 1456900 543.7 117.823 -24.3853 123.612 428.334 85.8526 -36.9638 82.8101 -966.386 ENERGY: 1456900 6382.3387 12169.2792 5032.4763 261.3118 -113654.4877 1424.2787 2.1159 0.0000 35041.1161 -53341.5710 307.0085 -88382.6872 -53158.9736 307.8455 -12336.9995 -114.0912 456482.0430 1.2568 1.8824 SMD 1457000 -20.3487 -7.66872 -7.84952 0 0 -93.2742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1457000 -12057.2 219.034 83.3075 219.034 -11722.3 275.624 70.9314 254.416 -13469.3 GPRESSURE: 1457000 90.7559 89.3666 139.963 87.7897 543.312 144.711 162.564 -88.7902 -1384.18 PRESSAVG: 1457000 614.925 147.453 -23.8088 147.453 387.265 203.461 -42.1754 184.412 -1039.49 GPRESSAVG: 1457000 611.871 147.896 -24.9723 139.056 390.44 206.955 -43.3473 179.793 -1045.86 TIMING: 1457000 CPU: 33895.8, 0.0231491/step Wall: 33895.8, 0.0231491/step, 29.2129 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1457000 6312.1934 12211.8688 4996.8426 254.2500 -113494.9536 1182.4049 1.6587 0.0000 35247.9970 -53287.7381 308.8210 -88535.7351 -53096.7618 308.4077 -12416.2447 -250.0384 456592.7718 -12.4348 -14.5151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1457000 WRITING COORDINATES TO DCD FILE AT STEP 1457000 WRITING COORDINATES TO RESTART FILE AT STEP 1457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1457000 FINISHED WRITING RESTART VELOCITIES SMD 1457100 -20.0674 -8.05663 -7.76857 0 0 -98.9679 PRESSURE: 1457100 -10754.1 26.7025 -234.509 26.7025 -11161.5 301.441 -252.247 280.456 -12552.1 GPRESSURE: 1457100 1129.58 -3.01343 -59.9685 195.55 570.39 65.742 -241.802 41.0951 -754.13 PRESSAVG: 1457100 747.594 65.3613 -69.8099 65.3613 321.323 164.901 -85.7658 142.318 -1144.03 GPRESSAVG: 1457100 743.615 71.9561 -66.3703 70.1645 317.672 156.649 -83.5656 141.778 -1143.23 ENERGY: 1457100 6248.3958 12337.8144 4981.9206 251.0682 -113485.0018 1285.0456 1.9983 0.0000 35143.2947 -53235.4641 307.9037 -88378.7588 -53047.8202 308.4361 -11489.2528 315.2813 456507.7936 -25.0390 -27.3148 SMD 1457200 -20.0835 -8.33198 -7.91571 0 0 -88.8144 PRESSURE: 1457200 -11663.9 150.036 233.945 150.036 -11913.5 33.0585 206.75 27.314 -12682.7 GPRESSURE: 1457200 413.227 32.7679 303.323 262.141 102.42 -10.7913 197.444 161.559 -850.081 PRESSAVG: 1457200 704.87 50.7158 47.8296 50.7158 382.936 56.9477 22.1498 40.3092 -1040.51 GPRESSAVG: 1457200 708.045 55.1182 45.6323 42.0889 383.321 64.5538 30.3361 43.4022 -1037.99 ENERGY: 1457200 6343.4044 12212.2944 5037.4330 254.1084 -113314.1511 1123.9644 2.0399 0.0000 35118.0488 -53222.8577 307.6825 -88340.9065 -53039.7004 308.8193 -12086.7144 -111.4780 456590.0178 15.7641 17.7922 SMD 1457300 -20.3563 -8.26192 -7.99365 0 0 -83.4687 PRESSURE: 1457300 -11620.1 483.743 -122.895 483.743 -11722.9 120.329 -137.651 122.972 -12858.7 GPRESSURE: 1457300 665.842 330.504 -60.308 361.913 441.776 336.579 -92.036 234.106 -669.818 PRESSAVG: 1457300 640.979 177.426 -24.6216 177.426 396.02 42.0299 -43.9916 44.2176 -998.582 GPRESSAVG: 1457300 640.71 164.715 -21.4678 177.154 400.261 49.7455 -58.7193 46.0421 -995.047 ENERGY: 1457300 6310.1337 12099.6079 5072.8549 248.3030 -113646.3613 1369.1760 0.9149 0.0000 35355.1057 -53190.2652 309.7594 -88545.3709 -52998.7679 308.5741 -12067.2421 145.9332 455965.4368 12.8058 15.3079 SMD 1457400 -20.6447 -7.96517 -8.06704 0 0 -78.439 PRESSURE: 1457400 -11193.1 -42.4815 -107.462 -42.4815 -11545.3 147.944 -122.866 133.75 -12778.3 GPRESSURE: 1457400 916.13 161.121 170.864 -117.637 702.394 182.402 -22.1309 181.534 -555.171 PRESSAVG: 1457400 595.065 137.313 76.0655 137.313 386.684 139.738 63.9708 132.678 -1045.32 GPRESSAVG: 1457400 597.293 135.779 67.1077 124.841 389.986 136.829 69.9465 112.493 -1049.98 ENERGY: 1457400 6355.2657 12301.4199 5056.0062 231.9279 -113859.6760 1482.1364 1.8131 0.0000 35158.0199 -53273.0868 308.0327 -88431.1067 -53088.3746 308.4570 -11838.9134 354.4511 454762.3659 -21.1903 -20.8988 SMD 1457500 -20.7039 -7.77616 -7.65654 0 0 -107.029 PRESSURE: 1457500 -11699.4 -375.232 66.0913 -375.232 -11485 169.753 45.376 165.644 -13421.7 GPRESSURE: 1457500 715.921 -306.674 175.789 -183.829 470.784 353.387 12.3124 204.449 -1136.64 PRESSAVG: 1457500 678.756 -15.838 91.5353 -15.838 431.392 86.9047 73.007 78.3618 -1041.5 GPRESSAVG: 1457500 681.527 -4.90659 98.7287 -2.28806 426.645 82.7056 77.0182 93.9242 -1038.53 ENERGY: 1457500 6367.6616 12197.2077 4996.0320 241.4627 -113382.6304 1170.4521 1.8093 0.0000 35113.1406 -53294.8644 307.6395 -88408.0050 -53112.6604 308.0435 -12202.0144 16.6882 455405.7655 22.8832 23.2130 SMD 1457600 -20.2697 -8.26596 -7.30641 0 0 -131.426 PRESSURE: 1457600 -11744.5 -15.5091 68.7078 -15.5091 -11548.8 203.058 63.9891 196.93 -13327.8 GPRESSURE: 1457600 672.221 145.55 88.1996 179.969 644.915 169.947 -13.6027 28.2226 -1010.95 PRESSAVG: 1457600 633.911 132.463 18.7345 132.463 465.896 132.801 5.38411 126.827 -1022.56 GPRESSAVG: 1457600 628.221 127.397 16.3908 132.794 467.812 129.473 3.04149 124.401 -1015.59 ENERGY: 1457600 6401.2868 12349.0951 5008.4589 257.8929 -113719.8750 1368.9813 0.9805 0.0000 35046.4973 -53286.6820 307.0556 -88333.1793 -53110.9242 308.0181 -12207.0419 102.0623 455894.4998 25.7499 26.8156 SMD 1457700 -20.5455 -8.74388 -7.15123 0 0 -142.277 PRESSURE: 1457700 -11632.3 -23.6778 139.551 -23.6778 -11910.4 231.358 137.382 213.563 -13967.5 GPRESSURE: 1457700 695.339 267.332 -84.7393 61.0036 470.035 -13.4924 74.633 226.022 -1575.47 PRESSAVG: 1457700 612.009 -1.16392 27.0533 -1.16392 531.255 121.33 24.7351 109.16 -1114.98 GPRESSAVG: 1457700 608.687 -2.01918 28.8239 -1.76563 535.62 121.936 21.0805 111.215 -1120.48 ENERGY: 1457700 6347.0193 12197.5227 4980.7128 227.0441 -113581.2860 1324.3422 1.9824 0.0000 35177.9859 -53324.6767 308.2076 -88502.6626 -53138.3813 308.6928 -12503.3965 -136.7000 456501.4389 9.4276 7.9411 SMD 1457800 -20.9428 -8.94073 -6.97594 0 0 -154.526 PRESSURE: 1457800 -11347.6 -205.692 -397.601 -205.692 -11893.8 207.595 -404.635 200.984 -13723.6 GPRESSURE: 1457800 619.028 -85.028 -495.795 -155.46 276.506 -49.0465 -239.697 56.4647 -1643.12 PRESSAVG: 1457800 674.898 63.7158 -26.4861 63.7158 505.349 157.329 -32.3878 145.184 -1239.61 GPRESSAVG: 1457800 675.311 59.4679 -22.213 73.4292 498.252 157.452 -28.6001 147.677 -1242.89 ENERGY: 1457800 6280.9046 12356.6590 4994.0824 254.8640 -113359.5713 1096.3689 2.1562 0.0000 34981.3781 -53393.1581 306.4851 -88374.5362 -53204.9072 308.2223 -12321.6392 -249.1947 457328.0540 -19.7881 -23.1081 SMD 1457900 -20.9399 -8.59776 -7.69804 0 0 -104.424 PRESSURE: 1457900 -10800.4 475.694 -43.2235 475.694 -11203 75.588 -48.7476 76.8622 -13526.3 GPRESSURE: 1457900 1214.03 368.575 -54.8512 538.291 644.921 17.5895 -78.9969 -29.5357 -1239.07 PRESSAVG: 1457900 800.285 -33.1488 -8.87739 -33.1488 460.109 173.016 -14.2312 171.771 -1226.19 GPRESSAVG: 1457900 800.613 -28.3737 -4.32386 -37.6229 454.786 173.692 -10.9505 154.577 -1220.5 ENERGY: 1457900 6372.9204 12303.9052 4994.3295 254.9253 -113825.8225 1498.2941 1.3277 0.0000 35072.0689 -53328.0514 307.2797 -88400.1202 -53141.4112 308.0399 -11843.2163 206.6258 456923.3446 11.4018 11.6327 SMD 1458000 -20.6614 -8.27724 -7.75942 0 0 -100.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1458000 -11466 171.934 -75.4377 171.934 -11668.1 96.1826 -93.8287 92.9429 -13403.2 GPRESSURE: 1458000 685.761 288.082 -4.56166 49.2865 408.383 115.239 -52.5783 98.6147 -1311.01 PRESSAVG: 1458000 766.324 21.5633 26.1709 21.5633 529.92 117.777 13.797 116.216 -1185.89 GPRESSAVG: 1458000 774.161 24.6368 11.162 14.9876 534.013 124.699 18.7489 131.972 -1189.43 TIMING: 1458000 CPU: 33919, 0.0232427/step Wall: 33919, 0.0232427/step, 29.3245 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1458000 6341.4743 12273.8085 4988.4606 259.6818 -113452.6688 1132.1952 1.8123 0.0000 35134.1254 -53321.1106 307.8234 -88455.2361 -53138.5168 308.7042 -12179.1121 -72.2886 455948.0308 36.7851 39.5817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1458000 WRITING COORDINATES TO DCD FILE AT STEP 1458000 WRITING COORDINATES TO RESTART FILE AT STEP 1458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1458000 FINISHED WRITING RESTART VELOCITIES SMD 1458100 -20.5831 -8.72278 -7.8996 0 0 -90.5587 PRESSURE: 1458100 -11645.2 -38.7166 44.2324 -38.7166 -11548.7 -74.1102 13.7359 -66.7491 -13949.9 GPRESSURE: 1458100 730.319 -59.2625 88.9689 -180.687 747.538 28.1077 -84.4573 -89.7106 -1526.64 PRESSAVG: 1458100 700.542 55.0725 7.80771 55.0725 601.798 31.9039 -18.5741 32.5268 -1375.01 GPRESSAVG: 1458100 702.267 56.4022 13.2747 50.1116 599.808 26.9919 -20.4982 32.2845 -1371.45 ENERGY: 1458100 6424.1804 12113.9887 4975.9185 242.2438 -113576.1586 1289.4112 3.0182 0.0000 35220.8653 -53306.5324 308.5833 -88527.3977 -53116.8451 308.1923 -12381.2724 -16.2603 455829.8120 -24.2241 -23.1262 SMD 1458200 -21.0991 -8.71351 -8.21447 0 0 -68.7515 PRESSURE: 1458200 -11507.8 36.8553 130.365 36.8553 -11902.4 -189.455 111.907 -176.663 -13374.8 GPRESSURE: 1458200 836.182 -72.0585 162.706 -245.351 359.992 -37.5443 -16.7037 63.3053 -1376.38 PRESSAVG: 1458200 585.116 29.6705 46.6323 29.6705 570.106 60.5426 23.7306 71.6171 -1145.29 GPRESSAVG: 1458200 581.003 21.8282 42.6796 33.3816 567.755 65.247 17.0328 65.2719 -1144.99 ENERGY: 1458200 6449.0877 12179.5655 5010.4581 248.8223 -113566.8490 1338.4674 2.0208 0.0000 35104.6064 -53233.8208 307.5647 -88338.4272 -53048.4892 308.4783 -12261.6681 -60.0698 456030.6850 3.3114 1.2542 SMD 1458300 -21.2497 -8.41487 -7.94097 0 0 -87.8237 PRESSURE: 1458300 -12518.5 -33.7917 251.594 -33.7917 -11972.6 -11.0521 243.768 -1.98754 -13006.3 GPRESSURE: 1458300 227.229 160.399 216.08 -126.904 414.294 -28.4301 316.829 -6.36381 -747.106 PRESSAVG: 1458300 679.04 71.5771 102.71 71.5771 396.702 144.175 92.06 154.208 -1137.43 GPRESSAVG: 1458300 678.905 75.2695 105.939 81.1153 400.45 134.504 91.1029 158.258 -1134.18 ENERGY: 1458300 6386.5340 12277.0524 5026.0502 250.2790 -113642.9039 1259.2762 1.1158 0.0000 35142.6868 -53299.9096 307.8984 -88442.5964 -53121.6055 308.2400 -12499.1161 -35.1942 455848.6045 -20.5628 -18.2747 SMD 1458400 -21.0739 -8.57704 -7.74612 0 0 -101.431 PRESSURE: 1458400 -11808.2 -198.821 382.176 -198.821 -12274 -47.0349 381.76 -43.2489 -13748.5 GPRESSURE: 1458400 509.015 59.3418 50.5038 -43.841 99.484 -130.387 101.232 8.52722 -1258.64 PRESSAVG: 1458400 612.571 -2.09381 78.1994 -2.09381 448.242 -4.47017 70.4632 5.95891 -1051.21 GPRESSAVG: 1458400 610.1 -4.95973 74.4975 -0.243857 443.798 5.33172 78.0024 7.68208 -1059.36 ENERGY: 1458400 6403.1174 12140.5298 4988.9411 251.5629 -113723.0078 1299.3658 1.2788 0.0000 35413.4271 -53224.7848 310.2704 -88638.2119 -53035.0106 309.0666 -12610.2430 -216.7123 456380.8661 3.2010 -1.8216 SMD 1458500 -20.9911 -8.16687 -7.71222 0 0 -103.856 PRESSURE: 1458500 -11779.5 -223.931 150.943 -223.931 -11907.6 -160.382 149.221 -156.849 -13382.6 GPRESSURE: 1458500 695.358 181.937 -6.77084 -65.9808 202.115 -185.224 145.19 0.378723 -1227.2 PRESSAVG: 1458500 728.982 -94.7926 88.7412 -94.7926 418.544 -103.815 88.7011 -101.484 -1221.19 GPRESSAVG: 1458500 726.195 -89.8291 89.3626 -96.5014 416.59 -114.946 82.7885 -100.963 -1222.44 ENERGY: 1458500 6353.6176 12322.5033 5045.8922 271.3038 -113449.4395 1026.2638 1.2142 0.0000 35190.0532 -53238.5913 308.3134 -88428.6445 -53046.4082 309.3274 -12356.5388 -109.9101 455967.5437 -24.5563 -26.5530 SMD 1458600 -21.2505 -7.95619 -7.42974 0 0 -123.552 PRESSURE: 1458600 -11864.2 -99.856 72.9342 -99.856 -11660.3 -40.1021 78.5567 -36.4397 -13760.2 GPRESSURE: 1458600 320.702 129.027 -75.7515 144.203 344.16 -18.7613 5.76787 105.838 -1747 PRESSAVG: 1458600 791.201 -5.93375 6.12703 -5.93375 396.724 113.846 7.81297 118.013 -1208.52 GPRESSAVG: 1458600 794.955 -4.3513 2.66071 -12.1428 402.734 126.965 16.478 111.656 -1210.9 ENERGY: 1458600 6465.5552 12118.6236 5080.7464 237.1291 -113307.7349 998.1660 1.5929 0.0000 35218.3880 -53187.5338 308.5616 -88405.9218 -53004.8089 308.5391 -12428.2709 -360.7135 455891.6994 -6.8649 -4.4038 SMD 1458700 -20.8793 -7.66738 -7.5137 0 0 -117.788 PRESSURE: 1458700 -10764.2 -200.803 118.35 -200.803 -11534.4 -188.749 125.174 -181.84 -12890.2 GPRESSURE: 1458700 1124.41 -130.684 -9.62014 0.752165 395.341 35.3475 168.317 -20.8838 -1096.82 PRESSAVG: 1458700 658.671 52.4463 -77.268 52.4463 522.066 4.77986 -71.5875 7.57119 -1075.42 GPRESSAVG: 1458700 656.664 49.9893 -69.9336 53.0692 523.698 3.95507 -76.0597 4.62836 -1076.61 ENERGY: 1458700 6330.9240 12306.0081 5099.2317 236.6649 -113489.1821 1075.4066 0.7113 0.0000 35314.6669 -53125.5685 309.4051 -88440.2354 -52934.3673 309.1695 -11729.5947 140.9778 454121.7744 35.1052 34.5825 SMD 1458800 -20.3134 -7.41422 -7.97298 0 0 -85.947 PRESSURE: 1458800 -11500.2 21.2785 -73.3714 21.2785 -11296.8 -292.245 -69.8536 -293.621 -13071.5 GPRESSURE: 1458800 804.62 19.1808 176.43 237.165 1041.39 -46.6262 -16.8822 -155.382 -941.016 PRESSAVG: 1458800 628.691 -22.8934 -92.2218 -22.8934 576.534 -140.364 -84.5274 -136.906 -1308.57 GPRESSAVG: 1458800 632.085 -18.8203 -89.4341 -28.1055 570.439 -136.966 -81.9413 -128.163 -1299.73 ENERGY: 1458800 6451.0222 12159.0361 5026.2814 251.7494 -113467.8697 1100.6036 0.4396 0.0000 35358.4583 -53120.2791 309.7888 -88478.7374 -52936.3720 309.5616 -11956.1834 301.6635 454506.2290 -34.4485 -32.4009 SMD 1458900 -20.5325 -7.76488 -7.63246 0 0 -109.676 PRESSURE: 1458900 -12033.9 -357.311 72.3489 -357.311 -11884.7 -217.326 75.6434 -219.677 -13705.7 GPRESSURE: 1458900 267.66 -335.972 67.3327 -336.517 98.4103 94.4841 -30.966 -14.8648 -1615.46 PRESSAVG: 1458900 631.495 -34.4922 -52.1943 -34.4922 579.897 20.7415 -48.107 17.8106 -1245.2 GPRESSAVG: 1458900 635.607 -32.9842 -62.9571 -39.5855 586.146 18.6029 -48.8329 18.4362 -1242.91 ENERGY: 1458900 6378.4993 12238.8953 5095.4707 266.4460 -113550.7001 1125.9634 0.6920 0.0000 35247.8389 -53196.8945 308.8196 -88444.7334 -53010.2383 309.5678 -12541.4597 -416.4622 455238.3332 -11.2690 -7.0523 SMD 1459000 -21.0984 -8.26566 -7.97734 0 0 -85.7832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1459000 -12212.6 -20.6816 1.47053 -20.6816 -12231.8 -380.307 1.70172 -376.34 -13289.8 GPRESSURE: 1459000 88.649 -68.5338 -130.136 107.322 31.1672 -113.369 -219.841 -163.352 -1224.45 PRESSAVG: 1459000 711.339 11.6812 -27.7122 11.6812 493.266 -111.83 -31.0123 -109.253 -1203.62 GPRESSAVG: 1459000 712.323 7.18227 -11.6377 5.24758 494.62 -116.843 -38.3839 -119.33 -1207.14 TIMING: 1459000 CPU: 33942.3, 0.023314/step Wall: 33942.3, 0.023314/step, 29.4081 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1459000 6411.6048 12322.3211 4981.7098 242.4834 -113249.9061 1021.5664 0.2852 0.0000 35010.1882 -53259.7471 306.7375 -88269.9353 -53073.7233 308.4697 -12578.0681 -368.2096 456343.3872 0.3270 -0.0664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1459000 WRITING COORDINATES TO DCD FILE AT STEP 1459000 WRITING COORDINATES TO RESTART FILE AT STEP 1459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1459000 FINISHED WRITING RESTART VELOCITIES SMD 1459100 -21.1467 -7.87784 -7.85221 0 0 -94.5461 PRESSURE: 1459100 -12081.1 -361.958 -176.552 -361.958 -12073.3 -56.6574 -185.365 -58.533 -13237.3 GPRESSURE: 1459100 566.306 6.07242 -257.283 -219.408 356.643 -47.6141 -226.967 32.5055 -1214.29 PRESSAVG: 1459100 674.96 12.7391 -77.4868 12.7391 437.619 -26.6825 -82.1024 -25.5768 -1017.8 GPRESSAVG: 1459100 671.83 9.38605 -85.6733 30.2741 442.751 -34.6888 -85.716 -10.9643 -1013.56 ENERGY: 1459100 6355.3425 12265.2125 5002.0730 250.9376 -113283.8178 1017.0452 0.7301 0.0000 35045.3102 -53347.1667 307.0452 -88392.4770 -53160.0480 308.2188 -12463.8828 -97.1145 454672.6342 31.5919 33.6748 SMD 1459200 -21.1505 -7.28662 -7.84234 0 0 -95.3013 PRESSURE: 1459200 -12437.7 -202.011 -72.2787 -202.011 -11831.3 4.83227 -73.0784 -0.962842 -13445.6 GPRESSURE: 1459200 362.373 -212.906 -36.6414 -130.499 305.735 -80.1296 -149.19 40.1108 -1486.53 PRESSAVG: 1459200 604.481 -3.22371 -95.7465 -3.22371 493.096 -51.513 -100.324 -54.1597 -1086.91 GPRESSAVG: 1459200 613.468 3.46516 -91.1739 -7.60989 487.849 -50.8776 -99.6565 -55.5124 -1095.09 ENERGY: 1459200 6392.8385 12385.3109 5008.3388 256.2777 -113412.3343 871.5970 0.2137 0.0000 35072.0902 -53425.6674 307.2798 -88497.7575 -53241.1597 308.4771 -12571.5522 -272.8086 453427.3236 3.5572 2.0773 SMD 1459300 -21.1264 -7.47607 -7.9767 0 0 -86.0361 PRESSURE: 1459300 -11760.5 131.983 -363.728 131.983 -11748.8 83.3526 -364.934 72.419 -13376.1 GPRESSURE: 1459300 747.574 12.3553 -125.032 -48.267 636.154 100.832 -272.35 -84.4614 -1098.86 PRESSAVG: 1459300 624.791 -43.7321 19.0414 -43.7321 581.343 48.3093 20.1969 37.7681 -1227.49 GPRESSAVG: 1459300 614.608 -59.5558 17.5392 -42.6082 581.681 63.1526 25.2867 33.9991 -1231.1 ENERGY: 1459300 6353.9624 12245.7154 4980.5111 237.7516 -113408.9858 912.2865 0.6806 0.0000 35278.0332 -53400.0449 309.0842 -88678.0781 -53212.5339 308.3993 -12295.1390 94.9565 453894.0178 -7.1189 -11.6023 SMD 1459400 -20.6755 -7.54789 -8.32223 0 0 -62.0979 PRESSURE: 1459400 -11961.6 266.899 -340.668 266.899 -11189.1 180.332 -344.584 168.345 -13470.1 GPRESSURE: 1459400 407.382 29.6528 -253.072 -11.859 722.399 96.41 -228.456 95.7273 -1250.07 PRESSAVG: 1459400 501.613 53.5395 92.2665 53.5395 653.047 -37.0971 89.1811 -48.553 -1175.92 GPRESSAVG: 1459400 498.851 56.3955 92.4079 50.9454 641.29 -34.8806 89.2871 -44.0268 -1164.75 ENERGY: 1459400 6337.1392 12201.2693 4977.7186 248.1045 -113395.7744 1124.2177 0.4696 0.0000 35106.1991 -53400.6563 307.5787 -88506.8555 -53214.4208 308.0086 -12206.9173 -40.0973 453714.1520 -7.0864 -8.2043 SMD 1459500 -20.0039 -7.7254 -8.67073 0 0 -37.9543 PRESSURE: 1459500 -11899.4 72.257 -284.803 72.257 -11485.5 295.617 -294.381 282.4 -13102.8 GPRESSURE: 1459500 495.108 3.76133 -125.518 146.155 259.239 214.602 -297.17 49.9045 -1319.41 PRESSAVG: 1459500 547.28 49.1184 -47.9453 49.1184 643.327 139.184 -56.1937 123.698 -1192.34 GPRESSAVG: 1459500 554.971 61.37 -44.405 41.9523 646.094 133.413 -66.0178 112.183 -1199.51 ENERGY: 1459500 6398.1668 12095.5290 4982.7597 245.6067 -113398.5319 1112.8670 1.4572 0.0000 35223.4116 -53338.7338 308.6056 -88562.1454 -53152.5614 308.2793 -12162.5673 -188.3553 453630.7447 -0.5770 0.5198 SMD 1459600 -20.3757 -8.03644 -8.54284 0 0 -46.9094 PRESSURE: 1459600 -11054.9 165.578 -177.227 165.578 -10926.1 27.895 -184.607 18.8363 -12901.8 GPRESSURE: 1459600 1136.95 138.46 121.744 65.0423 845.087 310.197 21.5174 89.4134 -880.091 PRESSAVG: 1459600 642.157 26.5575 -108.407 26.5575 423.345 -20.1386 -114.69 -31.4446 -1072.33 GPRESSAVG: 1459600 649.233 20.4199 -105.65 33.1717 426.016 -23.6823 -105.173 -29.3966 -1067.56 ENERGY: 1459600 6262.9336 12295.9775 5070.8984 250.2630 -113213.0103 1052.2687 1.0692 0.0000 35001.8960 -53277.7037 306.6648 -88279.5997 -53083.2775 308.0004 -11627.5903 367.3150 453743.2324 -2.2742 2.5624 SMD 1459700 -20.2773 -7.73604 -7.81706 0 0 -97.4052 PRESSURE: 1459700 -12454.1 110.259 222.078 110.259 -11872.3 -98.3525 214.198 -110.822 -13676.8 GPRESSURE: 1459700 89.9907 90.8111 214.157 -127.449 17.3081 -11.3452 236.414 -163.204 -1572.6 PRESSAVG: 1459700 712.792 61.7548 -24.1387 61.7548 511.847 11.8428 -35.4163 1.40842 -1124.89 GPRESSAVG: 1459700 706.055 64.3194 -28.8473 67.404 509.574 14.0408 -35.1866 -1.60108 -1115.9 ENERGY: 1459700 6362.7977 12322.1472 5041.1814 249.7123 -113233.2513 831.6357 0.8201 0.0000 35100.3706 -53324.5863 307.5276 -88424.9569 -53137.8754 307.9334 -12667.7334 -488.4340 454089.9241 33.2506 33.2432 SMD 1459800 -20.3058 -7.74519 -7.37531 0 0 -128.167 PRESSURE: 1459800 -12230.5 169.303 43.5405 169.303 -11685.3 16.844 38.8049 3.32866 -13445.4 GPRESSURE: 1459800 628.022 -42.8164 -31.1871 85.5318 505.062 20.3084 -107.535 -66.8453 -959.89 PRESSAVG: 1459800 652.877 15.2863 42.309 15.2863 413.966 169.213 34.4567 156.824 -1066.93 GPRESSAVG: 1459800 658.973 7.11129 41.5743 17.8 421.74 168.248 25.9308 161.407 -1075.46 ENERGY: 1459800 6336.2462 12237.2897 4998.8561 258.7701 -113492.7109 1040.4928 0.7005 0.0000 35275.3781 -53344.9774 309.0609 -88620.3555 -53159.3701 307.9323 -12453.7534 57.7314 453260.6474 -0.0285 1.7523 SMD 1459900 -20.2688 -8.03487 -7.11051 0 0 -146.635 PRESSURE: 1459900 -11707 -456.143 305.513 -456.143 -11953.7 155.899 302.526 132.638 -13185.9 GPRESSURE: 1459900 783.126 -221.822 172.847 -341.711 343.46 45.4708 185.02 218.941 -631.046 PRESSAVG: 1459900 591.186 -43.0506 -6.17908 -43.0506 496.033 86.7576 -10.2759 68.4572 -1151.36 GPRESSAVG: 1459900 583.425 -26.2233 -4.40815 -57.0877 482.878 81.8136 -12.7296 74.1084 -1146 ENERGY: 1459900 6308.3421 12290.9310 4976.1274 241.9379 -113402.8260 1109.7717 1.3532 0.0000 35264.5680 -53209.7947 308.9662 -88474.3627 -53022.1144 308.4486 -12282.2336 165.1800 453938.5658 -21.3790 -26.5656 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1460000 -20.2816 -7.83323 -7.3597 0 0 -129.391 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1460000 -12151.6 -199.424 165.843 -199.424 -11736.1 185.647 169.058 167.375 -13209.3 GPRESSURE: 1460000 298.261 -53.3518 180.01 -271.552 498.789 102.036 142.581 110.194 -890.74 PRESSAVG: 1460000 675.623 -94.413 52.0577 -94.413 382.611 139.417 54.6259 120.181 -1092.75 GPRESSAVG: 1460000 677.01 -106.334 39.2684 -85.5062 389.641 139.241 71.6311 111.908 -1098.93 TIMING: 1460000 CPU: 33965.7, 0.0233292/step Wall: 33965.7, 0.0233292/step, 29.4207 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460000 6393.6876 12327.1708 5029.1464 256.3506 -113507.9920 1101.6754 0.8047 0.0000 35300.3637 -53098.7927 309.2798 -88399.1564 -52920.1020 309.4425 -12365.6842 -31.2302 454300.6098 -11.5054 -10.7610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1460000 WRITING COORDINATES TO DCD FILE AT STEP 1460000 WRITING COORDINATES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART VELOCITIES SMD 1460100 -20.8307 -7.82092 -7.55078 0 0 -116.184 PRESSURE: 1460100 -11423.7 -96.7109 -112.215 -96.7109 -11586.7 261.251 -108.068 248.552 -12946 GPRESSURE: 1460100 702.086 -159.349 -74.0636 -65.2114 514.435 335.839 -0.965556 285.409 -844.539 PRESSAVG: 1460100 623.535 -26.246 39.1505 -26.246 583.19 160.06 45.1234 144.703 -1189.25 GPRESSAVG: 1460100 614.666 -21.6155 52.9832 -22.4196 583.217 163.345 36.1657 144.158 -1185.94 ENERGY: 1460100 6381.3948 12298.7375 5033.5625 262.2096 -113552.6263 1151.0167 1.2465 0.0000 35410.5066 -53013.9521 310.2448 -88424.4587 -52830.8146 309.6591 -11985.4412 123.9939 455043.3706 5.8258 3.9811 SMD 1460200 -21.3705 -7.80203 -7.77257 0 0 -100.844 PRESSURE: 1460200 -11275.2 -118.993 -12.4967 -118.993 -11531.1 289.343 -12.8236 269.978 -12952.9 GPRESSURE: 1460200 912.685 19.4962 -29.7899 -57.409 645.676 45.5459 -30.7711 423.309 -796.616 PRESSAVG: 1460200 718.39 -50.2834 54.9212 -50.2834 472.973 67.6075 56.2562 53.9804 -1120.53 GPRESSAVG: 1460200 721.593 -55.0392 41.7719 -53.0335 478.958 64.4984 56.535 47.2459 -1120.88 ENERGY: 1460200 6358.7921 12181.7350 4985.4071 248.2600 -113328.2176 1204.1944 1.3005 0.0000 35344.8188 -53003.7099 309.6693 -88348.5287 -52812.5608 309.2809 -11919.7565 253.9149 454871.0692 23.6108 26.5572 LDB: ============= START OF LOAD BALANCING ============== 34014.8 LDB: ============== END OF LOAD BALANCING =============== 34014.8 SMD 1460300 -21.4416 -7.96084 -7.67736 0 0 -107.529 PRESSURE: 1460300 -12031.4 -83.8439 214.997 -83.8439 -11837.2 233.286 208.634 220.456 -13556.9 GPRESSURE: 1460300 294.269 112.402 87.6422 159.767 233.751 113.708 283.615 36.4777 -1528.94 PRESSAVG: 1460300 691.404 -19.8561 112.317 -19.8561 423.025 75.2737 107.557 58.2747 -1138.51 GPRESSAVG: 1460300 695.529 -16.5344 107.681 -17.7654 426.517 86.6201 107.408 70.9803 -1142.19 ENERGY: 1460300 6406.3961 12278.1715 5042.9876 246.6258 -113283.1476 1023.1451 0.9148 0.0000 35344.0283 -52940.8784 309.6624 -88284.9067 -52749.1508 309.4085 -12475.1945 -333.6401 456096.4249 -8.0272 -6.7133 LDB: ============= START OF LOAD BALANCING ============== 34017.1 LDB: TIME 34017.1 LOAD: AVG 1.55222 MAX 1.62656 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26786 LDB: TIME 34017.1 LOAD: AVG 1.55222 MAX 1.62656 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26786 LDB: ============== END OF LOAD BALANCING =============== 34017.1 SMD 1460400 -21.5735 -8.14985 -7.88769 0 0 -92.9845 PRESSURE: 1460400 -11232.6 -172.083 -235.714 -172.083 -11222.8 147.296 -248.917 138.055 -13171 GPRESSURE: 1460400 1424.61 -59.7068 -66.4845 -180.067 782.743 -45.5414 -289.688 -82.5593 -1114.49 PRESSAVG: 1460400 782.559 -89.1042 69.625 -89.1042 541.569 116.878 60.3101 103.045 -1250.81 GPRESSAVG: 1460400 780.738 -91.4397 89.4595 -89.2927 530.708 105.432 72.8458 92.2151 -1243.78 ENERGY: 1460400 6398.9442 12174.3794 5010.7833 249.7797 -113308.2084 1206.0771 1.4041 0.0000 35194.8790 -53071.9617 308.3556 -88266.8407 -52891.1932 308.3641 -11875.4441 364.2866 454439.8210 24.4387 22.5541 SMD 1460500 -21.1751 -8.16572 -7.8054 0 0 -98.7716 PRESSURE: 1460500 -11995.4 12.4571 255.943 12.4571 -12298.6 198.573 240.523 188.689 -13394.1 GPRESSURE: 1460500 420.78 48.3618 236.587 -27.0133 469.868 201.042 215.325 147.197 -1123.69 PRESSAVG: 1460500 637.357 -47.4697 -38.7949 -47.4697 503.493 76.2176 -51.9166 67.1887 -1147.6 GPRESSAVG: 1460500 638.393 -47.1655 -49.0123 -62.4453 516.971 79.4099 -68.9782 76.684 -1150.44 ENERGY: 1460500 6450.4645 12146.9331 5047.6727 235.2081 -113317.1266 1032.0619 2.4899 0.0000 35290.7178 -53111.5785 309.1953 -88402.2963 -52928.4067 309.0756 -12562.7107 -77.6798 454520.6525 -2.2489 1.6410 SMD 1460600 -21.0396 -8.48868 -7.94613 0 0 -89.0628 PRESSURE: 1460600 -11725.2 -534.357 -420.044 -534.357 -12514 357.739 -433.294 352.153 -13577.6 GPRESSURE: 1460600 515.654 -620.498 -95.3759 -353.622 146.231 156.658 -175.792 198.442 -1309.66 PRESSAVG: 1460600 786.238 -63.4347 -74.4283 -63.4347 569.088 182.992 -88.9561 176.192 -1353.07 GPRESSAVG: 1460600 780.023 -60.4987 -66.7882 -60.2932 565.072 189.846 -77.6192 176.795 -1352.24 ENERGY: 1460600 6461.9127 12257.4915 5038.9648 260.1670 -113180.9674 848.9830 1.5904 0.0000 35182.2971 -53129.5609 308.2454 -88311.8580 -52954.1529 308.9849 -12605.5959 -215.9266 455340.6280 0.7522 -2.3833 SMD 1460700 -21.1744 -8.20744 -7.69387 0 0 -106.659 PRESSURE: 1460700 -11865.9 7.3367 -444.32 7.3367 -12357.8 -28.3564 -456.719 -38.094 -13226.6 GPRESSURE: 1460700 332.503 -95.4748 -180.352 50.6757 132.797 0.471961 -33.9273 -23.6387 -1144.41 PRESSAVG: 1460700 762.566 -127.116 5.60072 -127.116 445.045 95.5242 -10.0527 89.0382 -1083.73 GPRESSAVG: 1460700 759.32 -126.812 7.20448 -119.128 449.645 86.9864 -14.7141 87.9835 -1087.09 ENERGY: 1460700 6450.7083 12241.2015 4986.9353 235.9920 -113496.8711 1165.5536 1.4422 0.0000 35243.8288 -53171.2092 308.7845 -88415.0380 -52985.0132 309.2439 -12483.4579 -226.3683 454490.4356 41.2940 40.6254 SMD 1460800 -21.1536 -7.48727 -7.56745 0 0 -115.512 PRESSURE: 1460800 -11269 -58.2403 80.9933 -58.2403 -11585.1 234.23 73.9559 227.126 -12829.3 GPRESSURE: 1460800 985.973 -74.5361 106.354 -101.086 787.601 94.1095 82.9511 215.692 -765.129 PRESSAVG: 1460800 668.385 -73.3719 41.4226 -73.3719 422.191 68.3198 29.9607 60.6134 -1134.56 GPRESSAVG: 1460800 670.188 -69.6556 33.717 -79.5076 414.729 75.5497 29.6476 57.5983 -1126.04 ENERGY: 1460800 6416.1267 12155.9085 5030.4719 244.9326 -113251.6753 1047.5219 1.3171 0.0000 35233.9771 -53121.4195 308.6982 -88355.3966 -52939.7293 308.5746 -11894.4795 336.1483 454883.7829 -14.6620 -13.7069 SMD 1460900 -20.9385 -7.55618 -7.80836 0 0 -98.8435 PRESSURE: 1460900 -10649.4 3.24887 95.149 3.24887 -11541.1 113.807 90.2746 101.879 -13061.5 GPRESSURE: 1460900 1220.56 87.5191 -51.4773 218.598 698.213 95.7167 140.139 -60.1046 -1041.59 PRESSAVG: 1460900 768.933 -68.3133 34.2417 -68.3133 270.803 58.1218 29.0677 48.6947 -1032.07 GPRESSAVG: 1460900 770.347 -76.9392 32.5404 -64.003 266.508 54.4989 23.7963 44.1624 -1034.97 ENERGY: 1460900 6385.5891 12142.2566 4957.7875 236.0256 -113284.1085 1214.2872 1.2159 0.0000 35345.9793 -53000.9673 309.6795 -88346.9466 -52807.1639 309.1036 -11750.6485 292.3939 454916.7295 2.5543 0.6283 SMD 1461000 -21.2479 -7.96486 -8.25686 0 0 -67.7516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1461000 -11073.6 -51.6461 327.225 -51.6461 -11947.8 355.404 316.441 349.331 -13186 GPRESSURE: 1461000 794.326 138.418 201.148 96.5538 276.718 28.7961 269.674 132.866 -1119.62 PRESSAVG: 1461000 858.09 53.487 75.8904 53.487 343.281 238.296 69.9549 231.064 -1181.75 GPRESSAVG: 1461000 859.797 58.0856 74.9228 45.6512 347.712 234.347 79.3153 236.546 -1181.2 TIMING: 1461000 CPU: 33989.1, 0.0234427/step Wall: 33989.1, 0.0234427/step, 29.5573 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1461000 6365.1874 12248.4868 5069.2468 251.3995 -113381.4534 1198.0879 0.5772 0.0000 35166.5205 -53081.9475 308.1072 -88248.4679 -52899.2942 309.5135 -12069.1376 -16.1906 455247.0924 6.5418 8.7693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1461000 WRITING COORDINATES TO DCD FILE AT STEP 1461000 WRITING COORDINATES TO RESTART FILE AT STEP 1461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1461000 FINISHED WRITING RESTART VELOCITIES SMD 1461100 -20.5588 -8.42408 -8.28606 0 0 -65.7926 PRESSURE: 1461100 -11343.2 158.615 133.104 158.615 -12185.8 326.969 119.405 315.69 -13710.5 GPRESSURE: 1461100 736.782 39.3059 40.0703 100.511 111.435 256.569 112.967 62.2421 -1216.45 PRESSAVG: 1461100 877.636 20.3199 100.956 20.3199 287.362 141.583 84.4023 131.367 -1175.13 GPRESSAVG: 1461100 877.725 16.8153 98.8251 25.0552 282.03 139.167 74.1945 138.97 -1169.47 ENERGY: 1461100 6393.0504 12176.3034 5050.1626 232.0084 -113366.1017 1317.5501 1.4513 0.0000 35141.5489 -53054.0267 307.8884 -88195.5756 -52867.5272 309.3853 -12413.1492 -122.7431 454934.1321 -3.3769 -3.2393 SMD 1461200 -20.6156 -8.61645 -8.2569 0 0 -67.8879 PRESSURE: 1461200 -11969.3 -82.6446 115.264 -82.6446 -11966.8 243.506 105.203 241.555 -13382.6 GPRESSURE: 1461200 200.476 51.2121 -7.65883 4.76267 289.484 221.112 157.321 34.2834 -1174.61 PRESSAVG: 1461200 669.929 75.4728 103.575 75.4728 351.102 27.7063 89.5522 21.4725 -1113.58 GPRESSAVG: 1461200 672.53 76.071 104.296 74.0104 349.168 30.188 99.5291 14.9328 -1119.6 ENERGY: 1461200 6304.6406 12208.2965 5063.1717 249.6581 -113138.4853 995.2208 1.4389 0.0000 35352.4130 -52963.6457 309.7359 -88316.0587 -52771.6445 308.6230 -12439.5536 -228.2168 455829.2962 -30.8492 -32.6346 SMD 1461300 -20.9 -8.11501 -7.74235 0 0 -103.708 PRESSURE: 1461300 -11814.1 289.79 403.75 289.79 -11296.7 128.409 394.343 124.887 -12980.2 GPRESSURE: 1461300 611.361 144.888 319.892 341.508 797.274 283.787 275.877 126.31 -641.989 PRESSAVG: 1461300 676.999 80.7003 30.3831 80.7003 376.448 4.97479 19.9659 4.62571 -1071.57 GPRESSAVG: 1461300 679.573 71.6872 28.0461 80.1506 381.33 19.2929 11.5478 -9.34412 -1068.55 ENERGY: 1461300 6415.1113 12266.3493 4966.8946 248.0997 -113265.1371 1193.7616 1.0251 0.0000 35229.0080 -52944.8874 308.6547 -88173.8955 -52760.4728 309.1732 -12030.3297 255.5486 456285.0146 -6.0418 -2.5501 SMD 1461400 -21.4849 -7.707 -7.78327 0 0 -100.934 PRESSURE: 1461400 -11514 11.0459 145.587 11.0459 -11516.1 -234.761 143.612 -237.327 -13666.1 GPRESSURE: 1461400 737.627 -20.7917 215.597 -32.548 445.153 -277.599 145.84 -39.8663 -1354.36 PRESSAVG: 1461400 523.734 -14.6168 31.338 -14.6168 492.509 -53.7558 23.7295 -59.017 -1064.12 GPRESSAVG: 1461400 526.7 -6.01692 41.2318 -6.77695 492.217 -67.7265 27.344 -36.441 -1065.69 ENERGY: 1461400 6312.1278 12344.5782 5020.2010 261.2278 -113441.0203 1237.0291 0.9919 0.0000 35373.7579 -52891.1066 309.9229 -88264.8645 -52701.7796 309.7581 -12232.0598 -57.1932 456348.3400 -15.9596 -15.5895 SMD 1461500 -21.2154 -7.83889 -7.58422 0 0 -114.834 PRESSURE: 1461500 -11881.5 10.4477 275.784 10.4477 -11733.4 -231.711 263.097 -235.066 -12888.8 GPRESSURE: 1461500 593.404 86.3242 56.5645 -4.06474 199.351 -194.741 91.8181 -187.059 -1036.4 PRESSAVG: 1461500 621.93 63.1975 86.2723 63.1975 472.035 -54.1197 77.5893 -58.9667 -1073.56 GPRESSAVG: 1461500 626.253 59.8128 87.0324 50.2439 475.5 -46.9729 84.1286 -62.7776 -1074.15 ENERGY: 1461500 6333.7488 12157.6112 5081.2722 287.7674 -113290.0482 1244.2927 1.4576 0.0000 35253.0081 -52930.8901 308.8649 -88183.8982 -52740.5243 309.4348 -12167.8851 -81.2136 456078.5786 6.8028 9.2006 SMD 1461600 -20.8349 -7.85989 -7.99757 0 0 -86.1842 PRESSURE: 1461600 -10840.4 -108.325 163.907 -108.325 -11763.2 -140.47 152.398 -137.041 -12766.8 GPRESSURE: 1461600 1491.5 82.4502 119.797 145.976 509.304 -235.352 200.879 -76.7936 -742.944 PRESSAVG: 1461600 632.714 -24.5279 45.5091 -24.5279 373.256 11.2394 31.9003 14.1374 -1054.66 GPRESSAVG: 1461600 630.567 -14.4622 50.1838 -32.2805 366.294 10.8203 18.8827 4.2648 -1060.58 ENERGY: 1461600 6340.4333 12264.4003 5057.8347 259.1421 -113379.5899 1072.8790 1.5355 0.0000 35405.2338 -52978.1313 310.1986 -88383.3650 -52793.7617 310.1541 -11790.1326 419.2868 455185.4439 -16.2292 -21.2412 SMD 1461700 -20.6505 -7.98927 -7.77297 0 0 -101.859 PRESSURE: 1461700 -11606 -134.028 -63.5707 -134.028 -12062.1 -220.452 -73.3468 -218.585 -13401.8 GPRESSURE: 1461700 700.428 -37.2865 109.468 54.1369 163.51 -143.601 80.6408 -181.895 -1421.28 PRESSAVG: 1461700 711.345 -44.862 54.8625 -44.862 320.693 -28.3005 40.3075 -25.9544 -901.662 GPRESSAVG: 1461700 701.675 -40.9871 55.0903 -28.5266 330.725 -37.328 43.6277 -18.161 -902.368 ENERGY: 1461700 6432.3697 12185.2132 5040.1230 251.5449 -113440.5722 1013.3027 0.7318 0.0000 35391.4853 -53125.8016 310.0782 -88517.2869 -52941.3027 309.2443 -12356.6330 -185.7813 454615.5015 43.4587 43.3439 SMD 1461800 -20.8286 -8.0318 -7.66008 0 0 -109.771 PRESSURE: 1461800 -11778.1 -252.898 -16.4006 -252.898 -12079.1 -243.376 -25.9654 -241.437 -13425.8 GPRESSURE: 1461800 663.868 -164.58 127.75 -194.524 132.735 -14.13 41.0181 -35.7359 -1292.6 PRESSAVG: 1461800 603.034 -57.2065 131.433 -57.2065 383.095 -32.5772 123.508 -31.8697 -988.916 GPRESSAVG: 1461800 615.867 -65.5878 124.173 -61.3533 376.407 -25.9456 129.014 -29.1661 -983.732 ENERGY: 1461800 6473.3301 12290.4074 5101.5490 265.7725 -113299.4282 849.9282 0.3700 0.0000 35218.0037 -53100.0674 308.5582 -88318.0711 -52918.1412 309.0104 -12427.6595 -165.3330 454880.0437 -0.9291 2.8470 SMD 1461900 -21.5566 -7.97487 -8.08167 0 0 -80.549 PRESSURE: 1461900 -11705.5 -110.32 70.3291 -110.32 -11690.2 139.249 50.2979 139.262 -13319.2 GPRESSURE: 1461900 651.251 -44.5383 95.7704 -167.083 483.428 42.8389 58.1759 228.543 -1177.5 PRESSAVG: 1461900 631.526 1.09548 10.2035 1.09548 370.17 10.4833 -6.11319 10.6661 -921.817 GPRESSAVG: 1461900 625.349 8.32889 10.8695 -4.70494 373.538 11.2703 -7.90725 7.06949 -913.715 ENERGY: 1461900 6478.0612 12160.6245 5051.0884 248.8855 -113126.0220 958.2625 1.3846 0.0000 35248.5866 -52979.1287 308.8262 -88227.7153 -52788.8601 308.9690 -12238.2788 -14.2743 454831.3643 26.6264 28.3905 SMD 1462000 -21.6709 -8.01703 -7.81124 0 0 -99.4077 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1462000 -11656.2 -118.083 -76.595 -118.083 -11706.8 50.936 -91.1955 45.7782 -12981.8 GPRESSURE: 1462000 707.95 4.60461 -133.288 -43.1856 200.293 177.791 -86.5596 194.525 -938.511 PRESSAVG: 1462000 602.184 -12.7149 80.6127 -12.7149 283.462 107.934 64.5823 104.783 -947.951 GPRESSAVG: 1462000 602.548 -20.8808 84.7528 -6.77981 274.931 110.42 63.4998 100.249 -956.213 TIMING: 1462000 CPU: 34012.4, 0.0232612/step Wall: 34012.4, 0.0232612/step, 29.322 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1462000 6478.7521 12232.2433 5027.3351 256.7851 -113027.7807 890.2263 1.7295 0.0000 35243.9677 -52896.7416 308.7857 -88140.7093 -52710.3725 308.4322 -12114.9056 -10.0894 455806.1556 -20.7684 -26.2446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1462000 WRITING COORDINATES TO DCD FILE AT STEP 1462000 WRITING COORDINATES TO RESTART FILE AT STEP 1462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1462000 FINISHED WRITING RESTART VELOCITIES SMD 1462100 -21.2774 -7.73991 -7.61494 0 0 -113.116 PRESSURE: 1462100 -11373.3 66.3652 -261.523 66.3652 -11273.7 58.7392 -270.703 60.4875 -12349.7 GPRESSURE: 1462100 1160.47 318.1 -105.898 249.08 725.825 16.4653 -123.471 137.784 -398.45 PRESSAVG: 1462100 579.12 72.9735 -49.2422 72.9735 397.889 -46.0083 -61.7294 -49.4681 -964.636 GPRESSAVG: 1462100 582.022 69.4385 -57.6788 75.2252 404.947 -50.5499 -61.0599 -39.5484 -962.368 ENERGY: 1462100 6377.3565 12335.2667 5061.9241 267.7479 -113563.9079 1191.2025 1.6421 0.0000 35418.0709 -52910.6972 310.3111 -88328.7681 -52727.6345 309.7808 -11665.5521 495.9469 454445.9648 4.1243 8.2002 SMD 1462200 -20.962 -8.07729 -7.53739 0 0 -118.574 PRESSURE: 1462200 -11542.2 -50.3867 161.437 -50.3867 -11990.1 238.293 155.18 242.07 -13392.4 GPRESSURE: 1462200 621.066 171.806 247.962 -66.0895 1.91512 132.987 92.4542 -64.1564 -1263.57 PRESSAVG: 1462200 697.496 102.56 -50.2551 102.56 438.854 76.8223 -58.2553 80.7671 -1025.72 GPRESSAVG: 1462200 695.868 108.339 -38.4917 106.288 434.162 75.0162 -51.4325 75.823 -1021.41 ENERGY: 1462200 6446.8712 12224.9745 5066.4089 258.4932 -113065.7005 965.7498 1.5594 0.0000 35272.8933 -52828.7502 309.0392 -88101.6435 -52642.1724 309.6859 -12308.2537 -213.5291 455513.9708 36.8781 36.2074 SMD 1462300 -21.0026 -8.00094 -7.59471 0 0 -114.66 PRESSURE: 1462300 -11831.4 -185.849 -209.043 -185.849 -11932 163.512 -218.271 155.749 -13157.5 GPRESSURE: 1462300 395.525 42.1855 -259.414 -46.6206 242.023 -169.563 -176.765 -44.0137 -1031.92 PRESSAVG: 1462300 680.413 20.724 -126.299 20.724 472.183 174.249 -133.649 170.838 -1174 GPRESSAVG: 1462300 680.045 21.2617 -131.041 26.0329 476.808 167.453 -134.142 173.547 -1187.9 ENERGY: 1462300 6402.2600 12227.4709 5055.9339 253.3989 -113094.8289 1028.8872 2.2349 0.0000 35247.5721 -52877.0711 308.8173 -88124.6432 -52692.2163 309.1387 -12306.9780 -131.4567 454996.4699 -7.1363 -10.3488 SMD 1462400 -20.7972 -7.82107 -8.04185 0 0 -83.663 PRESSURE: 1462400 -11446.4 -66.25 -48.2689 -66.25 -11190.2 159.081 -44.2181 152.212 -13086.2 GPRESSURE: 1462400 844.484 151.326 -183.488 7.68605 1006.73 51.0821 -82.6685 -29.6718 -900.105 PRESSAVG: 1462400 767.355 28.5538 -94.1938 28.5538 406.358 150.879 -98.1618 143.123 -1125.92 GPRESSAVG: 1462400 768.831 28.0609 -91.1803 19.3606 407.164 156.452 -95.7185 140.93 -1117.4 ENERGY: 1462400 6390.8530 12197.0509 5108.1727 242.9656 -113350.3551 1189.3312 1.8071 0.0000 35266.9565 -52953.2183 308.9871 -88220.1748 -52761.7827 309.8190 -11907.5881 317.0380 454574.8656 15.9308 19.5327 SMD 1462500 -20.7357 -7.6729 -8.47782 0 0 -53.4416 PRESSURE: 1462500 -11183 -17.9992 -35.6595 -17.9992 -11910.7 162.941 -30.3535 160.492 -13217.6 GPRESSURE: 1462500 788.739 55.1339 174.474 -18.6571 271.304 155.172 -2.90486 25.2066 -1300.71 PRESSAVG: 1462500 721.254 36.3977 -16.7964 36.3977 373.863 118.965 -14.1271 113.091 -1136.21 GPRESSAVG: 1462500 721.527 40.9613 -19.3956 25.1246 374.256 121.073 -12.2751 109.511 -1144.12 ENERGY: 1462500 6500.0119 12274.7086 5050.1546 280.4396 -113144.1129 912.6234 1.7255 0.0000 35178.3034 -52946.1459 308.2104 -88124.4493 -52767.2947 309.5232 -12103.7741 -80.2236 455091.8406 -13.6966 -16.1128 SMD 1462600 -20.9509 -7.51981 -7.92887 0 0 -91.6517 PRESSURE: 1462600 -11589.7 139.609 -134.679 139.609 -12074.6 -184.474 -119.557 -193.402 -13295.1 GPRESSURE: 1462600 895.073 99.0054 -14.5083 198.971 488.186 -190.2 -302.369 -158.198 -971.63 PRESSAVG: 1462600 692.765 41.547 -49.8397 41.547 420.009 86.9228 -43.9063 83.6395 -1153.33 GPRESSAVG: 1462600 699.097 36.8712 -45.7754 44.6157 414.985 89.9678 -50.4723 83.2238 -1140.16 ENERGY: 1462600 6423.3457 12192.2113 5047.1219 255.0190 -113283.3405 1033.4178 2.7026 0.0000 35466.1145 -52863.4078 310.7320 -88329.5224 -52672.8801 309.2269 -12319.7763 137.2097 455157.9179 -13.5198 -8.6914 SMD 1462700 -21.5572 -7.60906 -7.80765 0 0 -100.143 PRESSURE: 1462700 -12039.3 269.032 -249.872 269.032 -12318.9 329.356 -235.979 323.314 -13566.9 GPRESSURE: 1462700 409.23 308.313 -317.905 247.742 230.975 246.274 -195.288 177.936 -1399.99 PRESSAVG: 1462700 792.012 106.038 -24.8372 106.038 434.218 99.3667 -11.6614 92.8931 -1171.34 GPRESSAVG: 1462700 780.274 107.924 -31.2014 117.861 440.357 94.7878 -7.17835 90.4103 -1172.74 ENERGY: 1462700 6551.4162 12231.0260 5008.5126 242.2252 -113183.1689 1109.7455 1.1882 0.0000 35100.7098 -52938.3453 307.5306 -88039.0552 -52754.2569 310.0631 -12641.6961 -253.2628 456419.1582 18.2971 15.9633 SMD 1462800 -21.1253 -7.85793 -8.40749 0 0 -58.5364 PRESSURE: 1462800 -11684.8 102.665 -257.097 102.665 -11784.4 353.804 -245.415 343.732 -13210.7 GPRESSURE: 1462800 450.661 63.2958 -238.709 117.84 194.674 24.8068 -245.9 80.9387 -1142.32 PRESSAVG: 1462800 672.801 88.763 -104.637 88.763 503.591 204.278 -91.7697 196.329 -1187.72 GPRESSAVG: 1462800 669.774 94.6022 -102.377 70.8359 487.412 207.157 -92.4039 186.371 -1188.19 ENERGY: 1462800 6441.4921 12310.0943 5011.9008 245.3127 -113018.1499 997.6729 1.8423 0.0000 35176.4959 -52833.3389 308.1946 -88009.8348 -52652.5970 308.9214 -12226.6438 -165.6621 456672.5460 -3.7769 -10.3332 SMD 1462900 -20.7307 -8.08154 -8.62527 0 0 -43.4753 PRESSURE: 1462900 -11259.3 -156.396 -335.603 -156.396 -11166.2 259.237 -346.849 255.771 -12874.3 GPRESSURE: 1462900 982.385 -200.403 -263.274 -63.1419 838.681 253.235 -96.4804 24.0672 -990.064 PRESSAVG: 1462900 770.721 20.4833 -33.3014 20.4833 352.496 50.7631 -31.8529 44.5114 -1022.61 GPRESSAVG: 1462900 777.292 4.7975 -31.7714 35.4072 362.198 60.3802 -36.522 54.347 -1028.38 ENERGY: 1462900 6381.5873 12286.8393 5098.9323 249.9599 -113426.6120 1326.6482 2.5230 0.0000 35284.3700 -52795.7520 309.1397 -88080.1220 -52612.4260 309.8182 -11766.6291 277.0009 454437.9088 33.5357 37.0362 SMD 1463000 -20.2973 -7.9946 -8.37774 0 0 -60.7426 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1463000 -11724.9 43.2015 -52.1547 43.2015 -11235.7 508.176 -69.6148 510.523 -12854.5 GPRESSURE: 1463000 540.337 32.5892 246.598 -117.617 717.91 506.003 -61.5025 484.178 -959.458 PRESSAVG: 1463000 756.978 11.908 -125.21 11.908 388.153 187.451 -140.499 186.98 -1145.45 GPRESSAVG: 1463000 757.111 23.2296 -132.986 5.22558 395.167 176.505 -127.751 198.4 -1148.4 TIMING: 1463000 CPU: 34035.7, 0.023361/step Wall: 34035.7, 0.023361/step, 29.4414 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1463000 6335.8623 12219.8243 5116.4518 242.7819 -112931.2939 796.4133 2.4578 0.0000 35515.2736 -52702.2288 311.1627 -88217.5024 -52508.4189 309.5408 -11938.3468 99.5963 454718.0605 -0.1072 1.2926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1463000 WRITING COORDINATES TO DCD FILE AT STEP 1463000 WRITING COORDINATES TO RESTART FILE AT STEP 1463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1463000 FINISHED WRITING RESTART VELOCITIES SMD 1463100 -19.9648 -8.07449 -8.33467 0 0 -63.8045 PRESSURE: 1463100 -11765.3 465.571 -131.601 465.571 -11811.6 37.8513 -129.063 33.7105 -13515.4 GPRESSURE: 1463100 367.909 184.821 8.82725 290.783 282.198 162.442 121.386 20.0524 -1273.1 PRESSAVG: 1463100 570.185 199.253 -107.567 199.253 491.592 78.816 -115.111 78.0768 -1110.01 GPRESSAVG: 1463100 571.67 184.839 -105.265 209.273 481.515 83.1184 -126.522 66.3995 -1101.16 ENERGY: 1463100 6333.6457 12417.5328 5116.8509 257.2575 -112885.7017 805.4210 1.5162 0.0000 35279.7134 -52673.7641 309.0989 -87953.4776 -52479.2682 310.1942 -12364.1142 -207.6639 455532.8905 -16.0781 -15.9898 SMD 1463200 -20.7326 -8.29457 -7.77885 0 0 -102.492 PRESSURE: 1463200 -11903.4 126.379 -224.123 126.379 -12079.4 -229.441 -217.528 -230.631 -13656.8 GPRESSURE: 1463200 561.379 11.7454 -100.436 92.6084 205.754 -78.0693 -35.9441 -96.6748 -1180.78 PRESSAVG: 1463200 672.901 104.922 -46.3387 104.922 443.331 80.1124 -46.2176 76.6041 -1158.6 GPRESSAVG: 1463200 672.048 123.566 -42.3812 87.679 452.572 82.4845 -38.4217 77.0562 -1157.07 ENERGY: 1463200 6456.0239 12286.3241 5074.0593 248.2520 -113475.7891 1224.4505 1.3190 0.0000 35431.5565 -52753.8038 310.4293 -88185.3604 -52570.0850 310.6292 -12546.5583 -137.8827 454470.5707 -14.1228 -10.8179 SMD 1463300 -21.3425 -8.29052 -7.45387 0 0 -125.141 PRESSURE: 1463300 -11800 -32.0973 -61.1707 -32.0973 -11114.3 452.846 -58.6972 449.046 -13124.9 GPRESSURE: 1463300 708.347 81.2815 -1.71621 -157.485 839.14 177.834 -165.058 269.078 -672.528 PRESSAVG: 1463300 666.84 122.995 -97.1363 122.995 474.423 89.9608 -91.029 89.1823 -1147.67 GPRESSAVG: 1463300 667.455 116.426 -92.1933 143.774 466.655 86.8196 -101.639 103.709 -1149.5 ENERGY: 1463300 6460.0619 12257.7765 5029.8795 267.6254 -113062.9879 1054.8195 1.4938 0.0000 35167.7761 -52823.5552 308.1182 -87991.3314 -52642.4978 310.0441 -12013.0373 291.6531 454696.4033 -2.1363 -5.1291 SMD 1463400 -21.418 -8.53331 -7.66466 0 0 -110.565 PRESSURE: 1463400 -11773.4 87.4158 -31.5857 87.4158 -11687.1 69.6659 -25.5693 64.9021 -13251.2 GPRESSURE: 1463400 370.306 -32.859 -7.81207 25.79 294.109 -168.009 -17.4999 -192.45 -1035.97 PRESSAVG: 1463400 637.412 129.876 -47.0536 129.876 440.907 33.0853 -43.9714 30.1829 -1087.89 GPRESSAVG: 1463400 640.011 130.122 -51.605 114.768 436.651 35.2079 -47.5676 22.1453 -1091.16 ENERGY: 1463400 6447.7467 12242.9807 5044.8802 251.9711 -113153.9086 1122.2258 1.6424 0.0000 35183.5032 -52858.9584 308.2560 -88042.4616 -52671.1747 308.9954 -12237.2631 -123.8513 454992.0993 -3.1898 -4.8314 SMD 1463500 -20.5349 -8.61411 -7.61758 0 0 -113.906 PRESSURE: 1463500 -11662.8 -101.8 220.64 -101.8 -11721.6 -27.0526 230.914 -34.8238 -13228.2 GPRESSURE: 1463500 620.207 -40.9283 256.418 45.2754 474.912 -66.3419 221.923 -232.909 -941.356 PRESSAVG: 1463500 703.054 74.7452 -14.7434 74.7452 492.442 53.2434 -7.90033 46.2393 -1124.15 GPRESSAVG: 1463500 692.945 72.3543 -19.6195 80.4759 496.99 41.6352 5.82036 40.0908 -1121.74 ENERGY: 1463500 6547.3452 12238.3882 5092.1515 238.4059 -113217.4055 1035.6593 0.8347 0.0000 35306.9395 -52757.6812 309.3374 -88064.6207 -52571.6025 310.4287 -12204.1902 51.2544 454962.6812 23.7830 22.7303 SMD 1463600 -20.4162 -8.37658 -7.85656 0 0 -97.3709 PRESSURE: 1463600 -11165.5 -196.297 5.02155 -196.297 -11713.4 -181.694 2.67797 -197.494 -13572.5 GPRESSURE: 1463600 925.247 110.736 -42.5991 75.4057 458.931 -79.3821 24.2821 -85.4916 -1460.25 PRESSAVG: 1463600 786.4 120.011 -81.3718 120.011 408.602 43.4818 -81.6144 30.7228 -1148.05 GPRESSAVG: 1463600 791.166 113.368 -82.4269 115.797 413.21 52.2943 -78.4759 28.8252 -1152.99 ENERGY: 1463600 6411.5837 12204.9267 5025.3366 230.0845 -113211.6785 1089.7003 1.1810 0.0000 35516.3621 -52732.5035 311.1723 -88248.8657 -52546.3750 311.1269 -12150.4815 -25.3557 454596.6231 15.6505 17.1297 SMD 1463700 -20.4208 -8.38286 -8.0597 0 0 -83.326 PRESSURE: 1463700 -11264.7 60.4004 -185.962 60.4004 -12007.4 247.471 -181.663 240.225 -13503.8 GPRESSURE: 1463700 877.183 276.666 -232.915 209.365 156.609 88.5254 -70.9834 248.355 -1540.44 PRESSAVG: 1463700 848.115 143.401 -153.711 143.401 481.762 -2.56861 -150.935 -15.848 -1229.76 GPRESSAVG: 1463700 842.386 143.171 -149.947 139.813 478.041 -0.641229 -161.31 -16.1781 -1223.16 ENERGY: 1463700 6347.4809 12051.9677 5070.0435 246.5267 -112994.0281 978.2744 1.1214 0.0000 35576.8555 -52721.7580 311.7023 -88298.6135 -52525.8106 310.7247 -12258.6132 -168.8837 454987.9283 33.3718 32.4212 SMD 1463800 -20.9112 -8.0225 -8.12758 0 0 -78.6797 PRESSURE: 1463800 -10587.1 170.825 -68.9222 170.825 -11501 115.257 -70.3012 113.697 -12796.8 GPRESSURE: 1463800 1226.31 204.835 0.150599 170.572 605.219 81.9998 17.3325 75.422 -749.133 PRESSAVG: 1463800 755.158 50.4118 -1.75185 50.4118 351.604 106.703 1.34636 99.7592 -1094 GPRESSAVG: 1463800 758.074 58.5194 -2.50788 47.9678 357.809 97.3702 6.37106 107.138 -1097.61 ENERGY: 1463800 6419.2526 12267.8788 5067.8001 251.2987 -113025.3990 1144.3085 0.7788 0.0000 35192.8843 -52681.1971 308.3382 -87874.0814 -52496.5754 310.0253 -11628.3193 360.7995 454413.1742 4.2551 6.0924 SMD 1463900 -21.3085 -7.66904 -7.89243 0 0 -95.0868 PRESSURE: 1463900 -11506.8 -168.838 198.774 -168.838 -12155.7 145.883 201.822 138.911 -13267.7 GPRESSURE: 1463900 808.154 79.1514 148.543 -91.5628 38.6225 135.64 37.7551 80.0327 -1391.66 PRESSAVG: 1463900 859.249 -17.5332 22.2587 -17.5332 293.323 88.9637 24.4154 84.3986 -1118.12 GPRESSAVG: 1463900 849.467 -9.2773 25.0349 -10.8363 294.792 96.7198 16.1401 89.0818 -1115.59 ENERGY: 1463900 6496.0197 12403.0150 5057.5680 239.9034 -113056.5322 1033.4899 1.4322 0.0000 35194.3885 -52630.7155 308.3513 -87825.1040 -52445.5265 309.8337 -12310.0645 -181.6281 455985.1912 11.4842 9.5548 SMD 1464000 -20.968 -7.50961 -8.15771 0 0 -76.7251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1464000 -10739 304.674 -140.519 304.674 -11792.3 365.336 -129.982 356.662 -13238.6 GPRESSURE: 1464000 1226.29 -31.5416 -272.008 -92.9439 350.884 208.863 -101.994 160.204 -1094.13 PRESSAVG: 1464000 819.087 73.2567 -106.484 73.2567 280.732 101.968 -101.248 93.6324 -1105.93 GPRESSAVG: 1464000 832.621 77.5294 -105.769 75.2704 277.05 94.6269 -103.36 78.2473 -1101.63 TIMING: 1464000 CPU: 34059, 0.0232322/step Wall: 34059, 0.0232322/step, 29.2726 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1464000 6340.2222 12365.0006 5003.4985 253.7883 -113132.2396 1179.0726 1.2588 0.0000 35323.0774 -52666.3213 309.4788 -87989.3987 -52479.4210 309.9264 -11923.3145 161.0147 456630.9315 -2.0385 2.6815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1464000 WRITING COORDINATES TO DCD FILE AT STEP 1464000 WRITING COORDINATES TO RESTART FILE AT STEP 1464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1464000 FINISHED WRITING RESTART VELOCITIES SMD 1464100 -20.7352 -7.74636 -8.11976 0 0 -79.431 PRESSURE: 1464100 -11297.1 287.848 -196.405 287.848 -12068.7 301.88 -189.467 288.569 -13626.6 GPRESSURE: 1464100 776.435 117.104 -174.832 242.547 133.832 261.413 -255.848 135.002 -1384.31 PRESSAVG: 1464100 820.313 55.9352 -11.8976 55.9352 314.378 56.3155 -3.72314 45.5316 -1116.28 GPRESSAVG: 1464100 820.384 44.5098 -25.7759 43.3821 310.275 62.0121 3.63603 58.5315 -1114.78 ENERGY: 1464100 6366.6322 12357.5374 5062.9157 256.6389 -113024.0127 1168.7284 0.9945 0.0000 35080.4083 -52730.1573 307.3527 -87810.5656 -52546.4732 309.7508 -12330.7744 -158.0132 456216.1580 6.1372 5.2928 SMD 1464200 -20.9095 -8.18185 -8.1265 0 0 -79.0324 PRESSURE: 1464200 -11099.5 354.302 -133.307 354.302 -11593.8 208.24 -131.728 203.623 -13756 GPRESSURE: 1464200 1064.48 326.687 -161.396 421.013 733.29 54.8731 -377.919 72.035 -1365.13 PRESSAVG: 1464200 909.821 141.804 -52.1012 141.804 370.301 118.704 -47.4658 109.16 -1304.78 GPRESSAVG: 1464200 914.986 139.082 -31.1533 147.627 372.621 112.246 -62.8194 109.47 -1312.38 ENERGY: 1464200 6337.7744 12281.0672 4946.8670 261.2917 -112894.1985 1006.5268 0.9452 0.0000 35328.1658 -52731.5604 309.5234 -88059.7262 -52548.9338 309.5247 -12149.7603 144.2133 455366.3135 -8.2185 -8.2566 LDB: ============= START OF LOAD BALANCING ============== 34108 LDB: ============== END OF LOAD BALANCING =============== 34108 SMD 1464300 -21.3499 -8.3372 -7.8163 0 0 -100.654 PRESSURE: 1464300 -11141.2 278.949 -100.998 278.949 -11814.9 162.63 -94.8807 162.3 -13403.6 GPRESSURE: 1464300 925.545 219.637 -86.5702 200.626 598.765 198.755 -62.4198 88.381 -1146.89 PRESSAVG: 1464300 941.308 89.8648 -88.7129 89.8648 335.066 87.5035 -88.1105 85.7143 -1256.24 GPRESSAVG: 1464300 935.964 96.9276 -96.4967 97.0338 333.408 93.6717 -78.3685 86.1219 -1251.07 ENERGY: 1464300 6346.3746 12279.9535 5051.7072 264.8253 -113165.4017 1124.2248 0.8328 0.0000 35476.2319 -52621.2514 310.8207 -88097.4833 -52430.2430 310.0726 -12119.8974 125.8071 455478.5680 6.7101 6.0992 LDB: ============= START OF LOAD BALANCING ============== 34110.3 LDB: TIME 34110.3 LOAD: AVG 1.53847 MAX 1.58123 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2543 LDB: TIME 34110.3 LOAD: AVG 1.53847 MAX 1.58123 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2543 LDB: ============== END OF LOAD BALANCING =============== 34110.3 SMD 1464400 -21.0352 -8.17809 -7.56995 0 0 -117.84 PRESSURE: 1464400 -11305 503.339 211.987 503.339 -11908.9 43.4809 217.682 31.2981 -13678.6 GPRESSURE: 1464400 872.124 82.1533 136.18 369.693 325.74 102.829 18.4958 186.471 -1486.58 PRESSAVG: 1464400 868.872 124.675 -78.5174 124.675 288.332 107.434 -72.7587 101.555 -1218.3 GPRESSAVG: 1464400 866.303 121.329 -85.181 124.405 282.872 108.842 -66.2797 90.1279 -1215.09 ENERGY: 1464400 6444.2474 12290.3362 5046.0838 251.0701 -113252.2646 1329.3492 1.6193 0.0000 35189.8803 -52699.6782 308.3118 -87889.5585 -52516.9281 310.1911 -12297.4866 -96.2382 455590.3403 -20.3653 -21.9713 SMD 1464500 -20.5333 -8.17644 -7.45423 0 0 -125.949 PRESSURE: 1464500 -11123.9 370.833 -189.876 370.833 -12519.2 335.274 -177.321 321.082 -13454.7 GPRESSURE: 1464500 811.225 306.039 -121.928 231.521 -25.2854 308.351 -289.99 220.928 -1286.35 PRESSAVG: 1464500 887.548 145.195 57.292 145.195 340.619 145.135 66.5939 131.272 -1172.08 GPRESSAVG: 1464500 889.869 149.767 56.248 142.696 345.663 141.823 52.2106 137.561 -1179.14 ENERGY: 1464500 6476.5818 12232.9007 5015.3409 252.9994 -113145.9753 1114.2668 1.6421 0.0000 35314.8939 -52737.3497 309.4071 -88052.2436 -52554.9678 310.1954 -12365.9396 -166.8045 456880.3539 18.6956 18.7957 SMD 1464600 -20.5211 -8.33139 -7.71429 0 0 -107.95 PRESSURE: 1464600 -10892.6 290.217 -66.0913 290.217 -11704.6 51.8069 -73.203 45.6863 -13481.8 GPRESSURE: 1464600 1171.39 300.562 -88.9564 338.449 535.43 -65.746 -94.1431 87.55 -1165.71 PRESSAVG: 1464600 874.089 122.701 -14.507 122.701 386.159 164.566 -8.94574 153.838 -1272.66 GPRESSAVG: 1464600 873.367 122.115 1.70043 131.563 389.485 173.682 6.39648 148.033 -1275.84 ENERGY: 1464600 6344.5885 12148.6431 5004.8661 254.6924 -113018.7922 1216.8609 1.2611 0.0000 35225.7058 -52822.1742 308.6257 -88047.8800 -52635.4933 309.4959 -12026.3508 180.3686 455601.6003 -4.1376 -4.3304 SMD 1464700 -20.5446 -7.91831 -7.76049 0 0 -104.81 PRESSURE: 1464700 -11120.7 94.7678 -421.353 94.7678 -11845.6 152.254 -428.076 154.088 -13377 GPRESSURE: 1464700 751.266 188.836 -233.072 134.396 605.465 -42.8907 -273.215 111.5 -1222.54 PRESSAVG: 1464700 891.334 135.213 0.569904 135.213 330.246 80.4491 -8.04459 74.6441 -1219.1 GPRESSAVG: 1464700 893.39 129.332 -2.33222 130.993 327.899 79.3816 -6.19122 77.7986 -1216.53 ENERGY: 1464700 6414.0883 12372.5549 4948.6553 236.7744 -113417.3018 1334.7560 1.0667 0.0000 35326.7719 -52782.6343 309.5112 -88109.4062 -52600.4850 309.5354 -12114.4222 44.7305 455325.3332 0.8253 1.5863 SMD 1464800 -20.736 -7.8194 -7.83822 0 0 -99.4788 PRESSURE: 1464800 -10781.6 305.258 62.9184 305.258 -11811.4 76.0237 50.5058 73.809 -13034.4 GPRESSURE: 1464800 1224.07 395.484 126.114 455.587 563.455 -103.476 -12.6582 -109.933 -834.146 PRESSAVG: 1464800 870.544 228.55 -32.8666 228.55 337.328 88.1956 -43.9724 88.9315 -1236.74 GPRESSAVG: 1464800 862.66 231.226 -37.9336 232.388 351.079 90.5361 -62.4733 93.3581 -1231.67 ENERGY: 1464800 6320.3644 12200.8769 5055.0733 243.9233 -113171.7989 1267.5148 1.4613 0.0000 35278.9962 -52803.5887 309.0926 -88082.5849 -52618.5706 310.2969 -11875.8221 317.7936 455502.6745 -9.6218 -5.9780 SMD 1464900 -20.6168 -7.88993 -7.86818 0 0 -97.4662 PRESSURE: 1464900 -11482.8 69.5991 150.399 69.5991 -12312.4 291.182 139.666 284.081 -13019.6 GPRESSURE: 1464900 521.939 90.7848 133.952 189.157 -50.3775 160.91 144.644 356.819 -1210.24 PRESSAVG: 1464900 828.077 181.366 105.434 181.366 299.744 154.71 92.0371 149.921 -1146.56 GPRESSAVG: 1464900 833.625 181.797 102.408 172.789 300.633 140.516 102.996 143.012 -1156.57 ENERGY: 1464900 6390.2904 12365.7836 5019.1056 257.0751 -112982.3476 979.0390 1.4181 0.0000 35254.7513 -52714.8845 308.8802 -87969.6358 -52531.5763 309.6113 -12271.5887 -246.2247 456501.9004 -6.2466 -7.4369 SMD 1465000 -21.0815 -7.93685 -7.96617 0 0 -90.7277 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1465000 -11769.2 171.92 -82.7491 171.92 -12223.9 -311.99 -90.2107 -328.314 -13342.6 GPRESSURE: 1465000 338.85 232.396 36.726 40.6987 138.322 9.11631 16.4765 -103.803 -1205.21 PRESSAVG: 1465000 913.243 16.211 27.4903 16.211 312.104 124.869 17.8918 115.127 -1215.11 GPRESSAVG: 1465000 910.007 17.8982 20.3306 12.1459 305.118 128.591 18.9345 122.012 -1213.59 TIMING: 1465000 CPU: 34082.2, 0.0232709/step Wall: 34082.2, 0.0232709/step, 29.3149 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1465000 6447.9001 12290.4193 4990.7916 251.7818 -113143.1024 1070.4229 2.7732 0.0000 35545.1389 -52543.8747 311.4244 -88089.0135 -52351.1712 310.6469 -12445.2277 -242.6807 456225.5788 3.4119 0.5100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1465000 WRITING COORDINATES TO DCD FILE AT STEP 1465000 WRITING COORDINATES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART VELOCITIES SMD 1465100 -20.9703 -7.89015 -7.78384 0 0 -103.466 PRESSURE: 1465100 -11482.1 145.837 -302.974 145.837 -12260.6 110.25 -299.688 99.2753 -12961.6 GPRESSURE: 1465100 766.586 -120.279 -39.482 -289.064 27.1317 154.514 -88.3107 292.612 -950.592 PRESSAVG: 1465100 780.664 46.5383 -41.721 46.5383 369.691 129.806 -43.0361 114.769 -1179.56 GPRESSAVG: 1465100 778.747 37.3926 -24.5451 49.563 365.557 141.591 -40.5808 104.243 -1173.81 ENERGY: 1465100 6455.6065 12232.5533 5020.0218 235.9904 -113071.6282 1083.9641 3.0724 0.0000 35359.8480 -52680.5716 309.8010 -88040.4196 -52492.5140 311.1385 -12234.7698 -52.2916 456173.5601 -9.7352 -9.8367 SMD 1465200 -21.0188 -7.67238 -7.80638 0 0 -101.969 PRESSURE: 1465200 -11003.2 -122.308 148.159 -122.308 -11681 143.435 154.679 142.994 -13245.3 GPRESSURE: 1465200 879.067 -114.557 64.7692 -80.9629 481.627 131.56 60.7814 133.328 -1062.15 PRESSAVG: 1465200 788.261 4.89117 65.5631 4.89117 288.067 139.631 70.8491 133.846 -1160.44 GPRESSAVG: 1465200 788.053 10.9623 55.0889 7.6981 286.284 135.079 71.0093 135.621 -1162.25 ENERGY: 1465200 6497.6366 12209.5294 4980.1230 249.9380 -113166.0694 1338.7415 1.5321 0.0000 35250.5123 -52638.0566 308.8431 -87888.5689 -52452.5444 309.8940 -11976.4618 99.5159 455697.0081 -28.0357 -29.3050 SMD 1465300 -20.8018 -7.7241 -7.7865 0 0 -103.42 PRESSURE: 1465300 -10948.9 139.582 405.62 139.582 -11941.3 -156.657 401.44 -155.34 -13550.7 GPRESSURE: 1465300 538.698 19.2806 244.106 20.7809 378.185 4.15626 189.974 -75.028 -1222.05 PRESSAVG: 1465300 790.156 43.0114 124.167 43.0114 368.845 166.474 128.003 165.29 -1240.32 GPRESSAVG: 1465300 788.579 44.8051 115.231 39.2662 371.035 156.207 126.478 174.172 -1241.52 ENERGY: 1465300 6507.2069 12391.7100 4994.9829 245.1899 -113028.8758 1069.4638 2.9079 0.0000 35235.5901 -52581.8242 308.7123 -87817.4143 -52397.9545 310.1399 -12146.9720 -101.7230 456250.1814 -27.1049 -27.3002 SMD 1465400 -20.9882 -7.92903 -7.72335 0 0 -107.877 PRESSURE: 1465400 -11284.7 -357.564 -103.768 -357.564 -11718.1 305.528 -100.064 305.755 -13020.4 GPRESSURE: 1465400 781.295 -274.166 -32.6654 -230.8 259.404 68.2883 46.3999 282.882 -1073.5 PRESSAVG: 1465400 807.412 14.5931 1.73819 14.5931 432.742 79.2065 1.17545 81.7992 -1238.7 GPRESSAVG: 1465400 820.872 12.1751 5.54912 21.6435 433.26 81.9698 -4.28683 76.6392 -1236.24 ENERGY: 1465400 6397.3325 12107.6514 5038.7819 250.7058 -113136.0288 1129.2183 1.9617 0.0000 35585.6131 -52624.7641 311.7790 -88210.3772 -52437.7219 310.1968 -12007.7373 -10.9346 455009.0223 0.4852 5.9640 SMD 1465500 -20.9542 -8.52146 -7.54964 0 0 -120.015 PRESSURE: 1465500 -11166.2 354.253 266.511 354.253 -11876.4 61.8415 265.438 56.0061 -14181.3 GPRESSURE: 1465500 907.922 401.058 221.44 330.58 318.687 -29.0087 62.2438 133.192 -1572.05 PRESSAVG: 1465500 830.397 62.191 72.523 62.191 405.453 124.964 73.635 117.28 -1269.7 GPRESSAVG: 1465500 830.008 72.5292 72.3217 45.7638 409.587 129.35 73.6619 114.887 -1263.01 ENERGY: 1465500 6425.7798 12264.5894 5070.6722 255.0934 -113451.6370 1343.4732 2.0675 0.0000 35421.2457 -52668.7158 310.3389 -88089.9615 -52485.2129 310.4108 -12407.9490 -115.1451 455465.5963 -11.2824 -7.8052 SMD 1465600 -20.764 -8.31464 -7.55466 0 0 -119.736 PRESSURE: 1465600 -11936.7 -27.7417 139.454 -27.7417 -12111.4 219.932 136.537 218.065 -13898.9 GPRESSURE: 1465600 505.961 181.262 29.9903 108.102 339.319 151.143 98.4055 268.931 -1396.53 PRESSAVG: 1465600 735.219 10.3504 83.8328 10.3504 485.063 38.6447 81.0414 34.9042 -1306.49 GPRESSAVG: 1465600 731.041 7.40397 93.6581 14.8146 482.949 39.8894 79.1908 37.1915 -1304.5 ENERGY: 1465600 6505.9343 12355.0035 5040.7127 240.6140 -113453.1861 1274.1511 3.0771 0.0000 35306.9455 -52726.7478 309.3375 -88033.6933 -52537.0232 310.6303 -12648.9926 -183.7507 456062.3472 -28.7374 -30.1714 SMD 1465700 -20.6753 -8.01175 -7.89011 0 0 -96.4989 PRESSURE: 1465700 -11317.9 35.3166 -56.2742 35.3166 -11920.8 140.677 -70.1254 138.695 -13758.5 GPRESSURE: 1465700 949.664 146.375 -52.8709 3.30088 564.078 55.7419 59.6541 88.7268 -1283.48 PRESSAVG: 1465700 740.898 53.0629 100.531 53.0629 453.977 42.4023 92.2747 43.7106 -1252.52 GPRESSAVG: 1465700 741.124 50.5119 107.479 64.3801 439.702 45.7432 94.5357 35.3955 -1249.75 ENERGY: 1465700 6440.4163 12278.5797 5025.2106 238.3935 -113256.5434 1274.6670 2.9580 0.0000 35313.6599 -52682.6583 309.3963 -87996.3182 -52496.5125 310.4045 -12332.3918 76.7545 456844.0712 -19.2154 -22.9751 SMD 1465800 -21.0258 -7.55659 -8.1231 0 0 -80.3803 PRESSURE: 1465800 -11583.4 -111.643 -265.523 -111.643 -11809.7 -176.216 -284.617 -169.4 -13638.3 GPRESSURE: 1465800 643.54 -30.8109 -281.062 -63.2683 595.334 -232.119 7.03985 -133.29 -1432.67 PRESSAVG: 1465800 876.425 105.034 104.862 105.034 463.477 61.3654 93.8019 61.6239 -1267.98 GPRESSAVG: 1465800 871.742 104.664 103.963 102.02 469.276 56.8012 91.5536 76.6441 -1280.94 ENERGY: 1465800 6448.3880 12349.9918 5052.6762 250.1324 -113558.2671 1367.2318 3.7221 0.0000 35428.8391 -52657.2857 310.4055 -88086.1248 -52467.3834 310.3451 -12343.7640 -64.5991 456799.0284 23.9734 20.0253 SMD 1465900 -21.2572 -7.97731 -8.69064 0 0 -41.0179 PRESSURE: 1465900 -11060.6 9.54542 -74.5543 9.54542 -11383.8 254.975 -95.026 258.581 -14201.7 GPRESSURE: 1465900 709.449 205.486 145.372 95.583 595.487 240.473 -85.0662 223.73 -1716.45 PRESSAVG: 1465900 760.256 60.1337 -8.47788 60.1337 474.545 82.8434 -31.387 91.3895 -1216.56 GPRESSAVG: 1465900 766.651 51.0447 -9.85485 56.756 474.282 86.8232 -30.3514 88.2136 -1221.42 ENERGY: 1465900 6420.5491 12211.1297 5051.3197 223.4975 -113221.3449 1085.6202 3.6824 0.0000 35488.7887 -52736.7576 310.9307 -88225.5463 -52548.8359 310.9959 -12215.3618 -137.1712 457036.5059 6.0804 6.5052 SMD 1466000 -21.0737 -7.8688 -8.51958 0 0 -52.9722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1466000 -11502.4 -299.507 174.987 -299.507 -11977.6 -108.244 155.125 -110.685 -13957.4 GPRESSURE: 1466000 658.082 1.95317 87.094 62.6945 96.9423 -30.1885 94.2865 -130.301 -1543.97 PRESSAVG: 1466000 880.033 49.8528 -60.7167 49.8528 432.936 -3.13273 -83.2859 -2.68161 -1240.72 GPRESSAVG: 1466000 873.54 53.4645 -69.3469 46.9871 435.678 -5.26025 -83.0223 -10.2995 -1231.43 TIMING: 1466000 CPU: 34105.6, 0.023347/step Wall: 34105.6, 0.023347/step, 29.4042 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1466000 6507.2628 12185.2854 4969.4259 236.4814 -113309.7346 1246.4758 2.6814 0.0000 35322.9529 -52839.1690 309.4777 -88162.1219 -52656.5756 310.7541 -12479.1179 -262.9803 457082.5420 24.0837 25.9281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1466000 WRITING COORDINATES TO DCD FILE AT STEP 1466000 WRITING COORDINATES TO RESTART FILE AT STEP 1466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1466000 FINISHED WRITING RESTART VELOCITIES SMD 1466100 -20.5957 -7.42997 -8.06597 0 0 -84.5582 PRESSURE: 1466100 -11628.7 109 59.0391 109 -11096 324.827 46.7197 312.411 -13176.3 GPRESSURE: 1466100 609.543 224.127 9.15496 188.508 900.846 196.741 227.308 335.496 -1124.23 PRESSAVG: 1466100 717.354 92.1928 -38.0329 92.1928 480.131 3.11761 -49.2642 -7.28713 -1322.3 GPRESSAVG: 1466100 725.687 90.8183 -40.9201 90.8 485.619 -3.49981 -40.5092 -6.83085 -1322.17 ENERGY: 1466100 6367.0267 12262.4280 5011.8228 250.4691 -113565.8358 1411.9596 2.6357 0.0000 35391.0421 -52868.4519 310.0743 -88259.4940 -52678.9471 309.8122 -11966.9846 128.7202 457198.9014 -41.6059 -36.9558 SMD 1466200 -20.5663 -7.71959 -7.604 0 0 -116.725 PRESSURE: 1466200 -11451.7 269.028 8.99655 269.028 -11300.3 78.622 -9.34089 67.5976 -13112.3 GPRESSURE: 1466200 886.809 30.21 51.0698 -60.1674 682.314 73.518 -104.229 23.0864 -1135.26 PRESSAVG: 1466200 641.778 172.499 -68.8254 172.499 499.619 -63.3652 -82.5548 -77.8611 -1149.31 GPRESSAVG: 1466200 638.348 171.282 -70.223 175.973 498.779 -61.9876 -89.2039 -74.3294 -1149.25 ENERGY: 1466200 6450.6956 12256.6463 4988.8573 239.3298 -113302.0517 1263.4511 3.9167 0.0000 35339.5493 -52759.6056 309.6232 -88099.1549 -52577.0240 310.5942 -11954.7699 144.6214 457355.7579 -2.6367 -4.0402 SMD 1466300 -20.9225 -8.07776 -7.4068 0 0 -130.495 PRESSURE: 1466300 -11959.6 538.885 -55.5979 538.885 -12331.2 203.401 -73.9047 184.898 -13990.8 GPRESSURE: 1466300 422.718 264.063 -84.4923 92.838 190.189 -3.10259 -176.698 73.4636 -1931.16 PRESSAVG: 1466300 744.17 17.268 -16.4929 17.268 571.999 27.1653 -38.2484 12.9262 -1304.75 GPRESSAVG: 1466300 746.342 9.748 -18.2944 19.7311 571.304 27.318 -41.6722 12.7426 -1304.85 ENERGY: 1466300 6511.3717 12384.7456 5063.8944 241.4719 -113310.7515 1252.4220 3.0407 0.0000 35128.0215 -52725.7838 307.7699 -87853.8052 -52542.7824 310.9137 -12760.5194 -439.4162 457626.9860 3.8047 4.2648 SMD 1466400 -20.8585 -8.25752 -8.0169 0 0 -88.1757 PRESSURE: 1466400 -11572.3 104.369 -384.106 104.369 -11641.6 -154.592 -400.75 -172.537 -13130.6 GPRESSURE: 1466400 827.006 43.3144 -272.273 -43.728 689.968 -282.489 -267.919 -212.662 -1003.78 PRESSAVG: 1466400 693.64 63.6068 -84.1106 63.6068 550.795 -24.8727 -101.088 -44.3202 -1267.41 GPRESSAVG: 1466400 687.054 82.0133 -71.2424 58.4826 550.987 -16.3165 -92.5777 -40.4761 -1273.14 ENERGY: 1466400 6455.6579 12182.2765 5041.2187 260.7570 -113268.1332 1179.6011 2.6592 0.0000 35304.9754 -52840.9874 309.3202 -88145.9628 -52652.7374 309.6478 -12114.8382 171.0640 456858.6467 -7.6589 -11.6983 SMD 1466500 -20.7041 -8.37482 -8.28314 0 0 -69.7475 PRESSURE: 1466500 -11769.2 -39.0697 -360.148 -39.0697 -12005.8 9.12161 -373.594 -11.7095 -13632.4 GPRESSURE: 1466500 453.733 -368.205 -328.95 -181.409 379.455 -113.973 -300.651 44.8148 -1338.52 PRESSAVG: 1466500 649.57 105.753 -10.4998 105.753 524.179 -0.536467 -28.1609 -21.093 -1223.51 GPRESSAVG: 1466500 657.634 100.455 -11.6383 104.134 521.886 -5.1194 -25.2798 -15.6689 -1220.99 ENERGY: 1466500 6385.4732 12158.0475 5031.0794 257.1995 -113458.4347 1438.5062 2.7576 0.0000 35359.7545 -52825.6167 309.8002 -88185.3712 -52641.9034 309.9274 -12469.1393 -168.4442 456279.7593 -16.5881 -13.8233 SMD 1466600 -20.8656 -8.20728 -8.56616 0 0 -50.1525 PRESSURE: 1466600 -11338.4 447.353 -231.964 447.353 -11277.5 71.0319 -242.592 54.7906 -13396.5 GPRESSURE: 1466600 841.08 308.275 -147.986 179.009 1013.18 64.6929 -29.4966 58.4271 -913.292 PRESSAVG: 1466600 721.54 204.988 -69.9323 204.988 519.827 8.87389 -83.1475 -8.6279 -1286.61 GPRESSAVG: 1466600 719.684 192.113 -74.2883 212.038 520.568 11.5473 -94.9832 -13.0009 -1286.26 ENERGY: 1466600 6415.0575 12251.6565 4990.7974 245.6288 -113423.1185 1304.5816 1.6833 0.0000 35443.5063 -52770.2072 310.5340 -88213.7135 -52584.6030 310.5426 -12004.1302 313.6553 456054.9299 -15.0809 -15.3372 SMD 1466700 -20.7978 -8.21118 -8.30242 0 0 -68.5465 PRESSURE: 1466700 -10575.4 -111.775 -56.866 -111.775 -10925.7 214.477 -74.8434 198.926 -12678.6 GPRESSURE: 1466700 1240.15 -183.229 156.358 -299.115 1013.3 246.996 -48.358 249.161 -588.274 PRESSAVG: 1466700 721.268 175.361 1.08845 175.361 519.809 -15.1227 -12.0181 -33.0547 -1296.79 GPRESSAVG: 1466700 711.256 183.951 7.99198 175.273 518.976 -23.928 -11.4426 -22.6602 -1295.21 ENERGY: 1466700 6352.5526 12291.4365 5065.3855 245.5187 -113303.5095 1225.2302 2.4129 0.0000 35310.1278 -52810.8453 309.3654 -88120.9731 -52629.5133 310.0525 -11393.2687 555.0585 456259.9488 -18.5711 -21.6599 SMD 1466800 -21.0343 -7.8339 -7.92008 0 0 -95.1806 PRESSURE: 1466800 -11824.4 470.993 -110.738 470.993 -11401.6 453.83 -126.284 432.861 -13612.9 GPRESSURE: 1466800 113.09 233.228 -5.59861 250.79 366.593 265.275 7.7475 227.286 -1481.64 PRESSAVG: 1466800 817.524 116.844 -9.89485 116.844 512.36 137.314 -26.2641 118.394 -1224.87 GPRESSAVG: 1466800 825.207 109.678 -12.089 119.271 516.624 140.534 -20.1934 106.002 -1219.41 ENERGY: 1466800 6459.2965 12422.1858 5053.5542 258.4157 -113404.3849 984.0402 2.9538 0.0000 35442.6258 -52781.3128 310.5262 -88223.9386 -52592.4171 310.4745 -12279.6312 -333.9848 455552.4534 35.0058 40.8062 SMD 1466900 -21.371 -7.66646 -7.96352 0 0 -92.2318 PRESSURE: 1466900 -11104.6 200.868 97.0304 200.868 -11775.2 -216.392 79.9196 -235.068 -13534 GPRESSURE: 1466900 947.255 95.9377 174.22 229.577 504.796 -155.043 -63.018 -155.331 -1227.06 PRESSAVG: 1466900 751.065 150.647 53.3841 150.647 490.286 31.9656 35.8843 11.5604 -1212.52 GPRESSAVG: 1466900 755.225 155.108 55.7311 139.684 493.354 29.3105 29.5717 15.9661 -1211.22 ENERGY: 1466900 6483.3163 12161.6993 5079.5452 255.1536 -113186.7047 1114.7262 2.7378 0.0000 35277.6062 -52811.9201 309.0804 -88089.5263 -52627.7095 310.2161 -12137.9214 74.9956 454450.4283 9.6121 12.4524 SMD 1467000 -21.11 -8.02715 -7.91686 0 0 -95.5435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1467000 -11958.1 40.6805 -75.1165 40.6805 -11951 52.3748 -83.015 24.0253 -13532.4 GPRESSURE: 1467000 219.244 271.166 -45.4884 155.861 247.851 -129.888 -174.442 -93.1587 -1276.44 PRESSAVG: 1467000 686.261 145.752 26.5171 145.752 408.416 -5.92241 18.7197 -32.9234 -1152.84 GPRESSAVG: 1467000 680.271 147.369 24.2074 147.374 398.607 -3.70297 21.2206 -40.8656 -1158.4 TIMING: 1467000 CPU: 34128.8, 0.0232339/step Wall: 34128.8, 0.0232339/step, 29.2553 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1467000 6414.6056 12396.5515 5016.4882 230.1856 -113156.5744 1053.9141 2.8855 0.0000 35345.4602 -52696.4837 309.6749 -88041.9439 -52512.2119 310.5037 -12480.4702 -269.7826 455169.7310 -19.3875 -26.5081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1467000 WRITING COORDINATES TO DCD FILE AT STEP 1467000 WRITING COORDINATES TO RESTART FILE AT STEP 1467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1467000 FINISHED WRITING RESTART VELOCITIES SMD 1467100 -20.5974 -7.76542 -7.83172 0 0 -101.528 PRESSURE: 1467100 -11318.5 30.703 -165.86 30.703 -11827 -159.446 -167.493 -185.991 -13480.5 GPRESSURE: 1467100 700.599 105.928 -0.0791214 -1.66086 596.948 -209.764 -144.243 -160.694 -1123.1 PRESSAVG: 1467100 690.759 140.029 -31.8096 140.029 513.281 34.8402 -35.7594 8.55104 -1255.77 GPRESSAVG: 1467100 681.734 144.573 -37.8587 144.047 518.389 40.3076 -35.4293 9.31707 -1256.83 ENERGY: 1467100 6406.4837 12278.4668 5026.9344 253.2990 -113438.9588 1269.5544 3.0152 0.0000 35518.8519 -52682.3534 311.1941 -88201.2053 -52496.2187 310.5415 -12208.6721 58.1484 455498.1774 -17.2423 -18.9013 SMD 1467200 -20.4689 -7.84861 -7.93154 0 0 -94.6623 PRESSURE: 1467200 -11511.5 -18.4307 -163.291 -18.4307 -11234.5 28.8109 -165.306 10.9974 -13462.9 GPRESSURE: 1467200 313.444 133.376 -110.286 80.2029 559.986 86.613 -47.6573 -53.8051 -1390.74 PRESSAVG: 1467200 735.434 57.2381 -40.6123 57.2381 479.026 24.7357 -45.1728 3.17154 -1225.46 GPRESSAVG: 1467200 738.609 52.1186 -40.2214 58.7889 478.169 15.5215 -39.1522 8.4386 -1221.14 ENERGY: 1467200 6395.1537 12353.4694 5052.5709 240.6528 -113020.8962 983.6105 2.1897 0.0000 35337.3785 -52655.8707 309.6041 -87993.2492 -52467.6496 310.7469 -12069.6086 -172.4350 456966.2835 -3.6675 -1.4537 SMD 1467300 -20.5455 -7.98406 -8.01078 0 0 -89.2264 PRESSURE: 1467300 -11038.1 226.126 -193.612 226.126 -11905.8 229.007 -210.071 212.273 -13898.1 GPRESSURE: 1467300 956.576 -183.921 -183.982 20.0205 112.293 114.931 -258.666 185.412 -1614.95 PRESSAVG: 1467300 765.159 29.9888 30.7689 29.9888 439.525 187.108 19.6258 170.995 -1200.91 GPRESSAVG: 1467300 764.072 29.4304 38.0823 34.2915 439.073 187.183 14.9755 166.003 -1199.73 ENERGY: 1467300 6437.0374 12266.6966 5080.9941 263.7577 -113159.7528 1106.3963 2.5179 0.0000 35290.8539 -52711.4990 309.1965 -88002.3529 -52521.3667 310.3825 -12280.6693 -182.0271 456288.7135 1.2581 1.1388 SMD 1467400 -21.1963 -7.87261 -7.91853 0 0 -95.7055 PRESSURE: 1467400 -10583.6 93.557 -122.326 93.557 -11515.8 167.014 -131.418 144.217 -14050.6 GPRESSURE: 1467400 1172.89 -206.775 -10.6979 -198.409 630.985 9.0016 -111.423 283.202 -1562.46 PRESSAVG: 1467400 754.976 135.47 30.4351 135.47 531.923 113.529 16.8344 92.7293 -1233.8 GPRESSAVG: 1467400 757.295 131.335 22.5541 128.552 525.763 116.524 22.6565 97.2021 -1232.91 ENERGY: 1467400 6444.4786 12389.0356 5005.1359 259.7871 -113207.5320 1087.4455 2.3389 0.0000 35231.3031 -52788.0072 308.6748 -88019.3103 -52595.4979 309.4555 -12049.9666 80.4700 457208.3249 17.7004 16.7171 SMD 1467500 -21.2347 -7.58166 -8.79793 0 0 -34.6748 PRESSURE: 1467500 -11159.4 -47.0753 242.9 -47.0753 -11096.7 17.457 226.799 2.44617 -13506.3 GPRESSURE: 1467500 761.933 -19.6677 258.802 79.3886 710.45 194.812 295.444 5.29581 -1453.63 PRESSAVG: 1467500 717.424 113.694 96.2883 113.694 564.035 114.014 84.8612 100.488 -1404.5 GPRESSAVG: 1467500 723.681 122.772 96.4489 124.742 571.164 110.776 83.344 94.2834 -1405.05 ENERGY: 1467500 6438.4788 12283.1208 5031.6040 243.2397 -113311.1772 1166.6959 2.0219 0.0000 35240.0816 -52905.9346 308.7517 -88146.0161 -52721.9049 309.7727 -11920.7813 6.2497 456845.3305 -41.0127 -36.7340 SMD 1467600 -20.7885 -7.63904 -8.51322 0 0 -54.5256 PRESSURE: 1467600 -11146.4 -10.787 -6.423 -10.787 -11924.2 137.958 -18.5078 123.045 -13466.9 GPRESSURE: 1467600 868.33 289.573 24.0238 -39.6056 80.4928 49.742 -86.3567 29.2048 -1253.27 PRESSAVG: 1467600 728.686 68.0865 -28.8888 68.0865 470.632 191.508 -42.3859 174.974 -1226.21 GPRESSAVG: 1467600 727.325 79.532 -25.4747 55.5374 472.106 199.868 -45.2734 169.932 -1225.18 ENERGY: 1467600 6455.0594 12273.4957 5061.9032 262.2157 -113598.5702 1164.5887 2.8398 0.0000 35488.6851 -52889.7826 310.9298 -88378.4677 -52702.8592 309.5542 -12179.1963 -101.4821 455884.6681 -8.9633 -8.5841 SMD 1467700 -20.4347 -7.88392 -8.28781 0 0 -70.2562 PRESSURE: 1467700 -11893.8 -27.6708 22.1322 -27.6708 -12539.4 441.442 23.2501 424.112 -14003.8 GPRESSURE: 1467700 629.765 37.639 -275.167 12.7457 7.13575 221.743 1.52959 176.771 -1532.25 PRESSAVG: 1467700 726.754 166.947 8.06252 166.947 592.797 132.238 -0.93933 116.964 -1366.41 GPRESSAVG: 1467700 725.348 153.151 6.39158 170.256 596.908 120.745 -6.99326 129.505 -1368.26 ENERGY: 1467700 6523.5869 12188.9296 5064.1073 266.1623 -113390.8720 1139.0220 1.8558 0.0000 35353.9427 -52853.2653 309.7493 -88207.2080 -52663.4472 310.4110 -12812.3419 -298.4484 455677.2524 -15.6202 -15.3361 SMD 1467800 -20.1646 -7.68258 -7.87505 0 0 -99.0042 PRESSURE: 1467800 -11386.7 435.89 169.747 435.89 -12240.7 -14.421 170.926 -28.9366 -13372.4 GPRESSURE: 1467800 684.906 205.07 159.888 461.013 287.56 -77.7235 11.8041 -76.0715 -1011.66 PRESSAVG: 1467800 734.283 151.996 33.5327 151.996 437.945 166.04 34.3923 150.857 -1124.44 GPRESSAVG: 1467800 731.007 159.667 27.4584 154.781 431.311 165.264 45.8233 147.849 -1128.94 ENERGY: 1467800 6479.3329 12253.4794 5046.0994 249.4559 -113138.2245 959.5304 1.3678 0.0000 35254.1982 -52894.7605 308.8754 -88148.9587 -52704.4667 310.1649 -12333.2819 -13.0643 457141.4157 15.9290 11.1252 SMD 1467900 -19.9068 -8.19167 -7.84565 0 0 -101.117 PRESSURE: 1467900 -11619.9 308.255 -400.84 308.255 -11547.7 373.923 -402.784 353.455 -13298 GPRESSURE: 1467900 660.857 204.7 -355.096 367.638 604.727 144.006 -355.203 102.469 -921.029 PRESSAVG: 1467900 682.753 163.904 -92.4594 163.904 496.49 137.917 -96.0563 122.532 -1180.59 GPRESSAVG: 1467900 680.98 155.797 -84.7347 158.486 492.864 152.128 -96.3804 120.433 -1177.89 ENERGY: 1467900 6503.8757 12123.7948 5086.7069 255.0403 -113320.9188 1281.9290 2.5539 0.0000 35233.7153 -52833.3028 308.6959 -88067.0182 -52647.6508 309.3250 -12155.2008 114.8519 457236.5488 -0.4477 -1.3495 SMD 1468000 -20.4706 -8.1057 -7.93942 0 0 -94.6706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1468000 -11427.1 268.017 -268.087 268.017 -11949.9 401.117 -265.933 392.416 -13644.1 GPRESSURE: 1468000 753.95 114.488 -260.602 240.544 72.4679 280.714 -116.264 77.9561 -1355.65 PRESSAVG: 1468000 702.499 195.506 -56.5694 195.506 483.974 151.672 -56.8763 134.565 -1255.72 GPRESSAVG: 1468000 710.551 194.878 -65.1953 201.726 482.191 147 -52.3685 132.616 -1250.4 TIMING: 1468000 CPU: 34152, 0.0232261/step Wall: 34152, 0.0232261/step, 29.239 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1468000 6402.3461 12279.6950 5069.6387 261.3919 -113271.1454 1127.4091 3.2545 0.0000 35198.6981 -52928.7119 308.3891 -88127.4100 -52737.6829 309.0484 -12340.3635 -176.4110 457069.0273 -23.0831 -19.2208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1468000 WRITING COORDINATES TO DCD FILE AT STEP 1468000 WRITING COORDINATES TO RESTART FILE AT STEP 1468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1468000 FINISHED WRITING RESTART VELOCITIES SMD 1468100 -21.1378 -8.53821 -7.75302 0 0 -107.691 PRESSURE: 1468100 -11199.4 58.0894 -2.02455 58.0894 -11439.3 381.38 -0.859438 382.767 -12838.3 GPRESSURE: 1468100 1020.75 30.091 144.336 -7.06931 649.559 278.039 96.3843 174.378 -808.632 PRESSAVG: 1468100 766.018 174.31 -5.47293 174.31 399.228 64.6608 -3.73854 61.1719 -1230.09 GPRESSAVG: 1468100 770.043 183.417 -5.28058 170.381 394.466 70.5883 -14.9592 58.8195 -1236.28 ENERGY: 1468100 6419.6915 12225.5304 5066.9547 252.9994 -113544.2396 1309.2534 3.1537 0.0000 35288.8915 -52977.7650 309.1793 -88266.6565 -52792.8991 309.3890 -11825.6568 287.2252 455678.9663 -21.6146 -23.9237 SMD 1468200 -21.3581 -8.53237 -7.79682 0 0 -104.717 PRESSURE: 1468200 -11623.8 -122.764 -309.701 -122.764 -11667.2 570.294 -305.305 568.072 -13245.1 GPRESSURE: 1468200 790.177 -104.502 -38.4746 -62.6201 549.704 158.815 -8.99747 188.307 -1071.65 PRESSAVG: 1468200 811.342 120.042 -69.3017 120.042 476.556 93.9086 -64.9035 94.5919 -1231.87 GPRESSAVG: 1468200 813.763 117.289 -63.4702 114.753 486.05 82.9988 -61.0067 98.2995 -1228.55 ENERGY: 1468200 6528.5082 12202.7954 5045.8600 259.4703 -113418.0956 1208.9394 1.9192 0.0000 35203.4270 -52967.1760 308.4305 -88170.6030 -52781.5897 309.7546 -12178.6953 89.4102 455421.3158 18.6750 23.7528 LDB: ============= START OF LOAD BALANCING ============== 34201.1 LDB: ============== END OF LOAD BALANCING =============== 34201.1 SMD 1468300 -20.8101 -7.77002 -7.93948 0 0 -94.8749 PRESSURE: 1468300 -11416.5 249.771 -81.5592 249.771 -11890.7 128.325 -71.2523 112.777 -13334.2 GPRESSURE: 1468300 864.662 187.458 47.4192 105.87 391.913 46.8474 140.331 -0.787183 -1120.29 PRESSAVG: 1468300 693.597 95.4382 5.45743 95.4382 506.995 69.0054 11.4225 58.8241 -1227.18 GPRESSAVG: 1468300 689.564 87.6167 6.2737 105.006 509.639 66.5934 10.0222 65.1407 -1231.74 ENERGY: 1468300 6430.0272 12173.0006 5086.9032 254.0862 -113360.1663 1114.7909 1.4939 0.0000 35377.5537 -52922.3104 309.9561 -88299.8641 -52734.4384 309.6703 -12213.7797 45.4279 454695.5965 -8.8625 -10.8467 LDB: ============= START OF LOAD BALANCING ============== 34203.5 LDB: TIME 34203.5 LOAD: AVG 1.53827 MAX 1.58147 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25409 LDB: TIME 34203.5 LOAD: AVG 1.53827 MAX 1.58147 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25409 LDB: ============== END OF LOAD BALANCING =============== 34203.5 SMD 1468400 -20.7446 -7.94801 -7.706 0 0 -111.166 PRESSURE: 1468400 -11211.6 204.886 -80.7075 204.886 -11716.4 180.373 -73.4698 159.978 -13132.4 GPRESSURE: 1468400 804.843 4.22794 -53.265 77.5301 397.165 197.454 209.808 70.6379 -1246.23 PRESSAVG: 1468400 709.096 158.644 1.47005 158.644 564.685 95.4361 10.8477 75.2258 -1169.79 GPRESSAVG: 1468400 707.995 148.254 2.89687 147.428 563.281 88.3606 2.77563 76.5472 -1182.53 ENERGY: 1468400 6408.7770 12134.7075 5066.5089 246.5559 -113392.0690 1076.6396 1.2500 0.0000 35524.8386 -52932.7914 311.2465 -88457.6300 -52739.8901 310.2378 -12020.1296 -14.7402 455609.7610 34.6637 29.5811 SMD 1468500 -21.0521 -8.12372 -7.6963 0 0 -111.91 PRESSURE: 1468500 -11526 526.301 -45.8222 526.301 -12748 311.275 -49.7609 300.654 -13680.8 GPRESSURE: 1468500 566.894 367.93 -11.9878 359.12 80.0286 262.568 -23.9738 112.694 -1425.73 PRESSAVG: 1468500 694.577 157.977 47.5115 157.977 435.111 197.088 46.6206 182.711 -1185.11 GPRESSAVG: 1468500 688.748 159.113 50.2474 165.3 435.315 207.417 50.0964 184.788 -1167.6 ENERGY: 1468500 6444.4783 12178.7657 5084.7494 256.8522 -113518.5443 1200.6161 1.1097 0.0000 35400.6317 -52951.3412 310.1583 -88351.9729 -52767.4756 309.9676 -12651.6265 -259.6023 454300.9806 -18.4735 -14.5116 SMD 1468600 -20.987 -7.76884 -7.52299 0 0 -124.02 PRESSURE: 1468600 -11361.6 258.035 274.49 258.035 -12645.8 -40.2833 278.327 -56.8511 -13222.8 GPRESSURE: 1468600 761.031 174.028 254.375 -5.80505 195.623 -53.1856 77.3033 -2.29303 -1097.49 PRESSAVG: 1468600 805.909 115.84 192.571 115.84 416.908 132.958 190.67 119.697 -1158.41 GPRESSAVG: 1468600 805.408 125.072 176.031 115.26 421.206 132.757 202.063 126.714 -1158.61 ENERGY: 1468600 6544.6977 12152.3767 5075.8853 259.9623 -113255.0291 1245.1245 1.7516 0.0000 35016.6794 -52958.5517 306.7944 -87975.2311 -52776.7744 308.6327 -12410.0743 -46.9453 454186.5694 21.4703 22.6689 SMD 1468700 -20.543 -7.60837 -7.48814 0 0 -126.511 PRESSURE: 1468700 -11140.6 256.275 405.608 256.275 -11470.9 156.439 409.891 134.186 -12621 GPRESSURE: 1468700 793.838 100.423 282.542 56.9873 785.811 118.039 256.377 16.2257 -574.95 PRESSAVG: 1468700 675.591 151.185 108.514 151.185 484.804 51.2526 115.319 29.8004 -1187.66 GPRESSAVG: 1468700 680.121 149.496 124.342 149.302 471.024 54.6575 97.3931 21.8133 -1193.32 ENERGY: 1468700 6365.3054 12300.4779 5081.4035 238.8508 -113641.6469 1428.7875 1.9035 0.0000 35252.1467 -52972.7714 308.8574 -88224.9182 -52789.7999 309.4892 -11744.1722 334.8997 454859.5541 -9.0899 -14.0581 SMD 1468800 -20.43 -7.57606 -7.99132 0 0 -91.6205 PRESSURE: 1468800 -11318 24.9432 136.252 24.9432 -11365.2 -218.367 143.444 -242.632 -13331.3 GPRESSURE: 1468800 600.698 212.219 72.6898 62.7396 902.041 -27.8186 128.184 -157.527 -1167.27 PRESSAVG: 1468800 768.484 95.1632 64.0548 95.1632 486.503 -30.7868 71.6837 -52.1385 -1359.25 GPRESSAVG: 1468800 771.751 97.0665 57.0806 98.6388 491.741 -21.4201 91.8963 -51.9922 -1355.75 ENERGY: 1468800 6345.9154 12208.4835 5031.8200 257.7285 -113314.9102 1136.4217 1.7677 0.0000 35404.9285 -52927.8450 310.1960 -88332.7735 -52738.0371 310.0576 -12004.8214 111.8237 455378.3393 -34.7550 -30.7520 SMD 1468900 -20.6372 -8.07065 -8.43749 0 0 -60.6904 PRESSURE: 1468900 -11215 319.98 608.871 319.98 -11590 143.627 618.81 134.626 -13491.7 GPRESSURE: 1468900 581.215 340.236 337.788 289.849 338.08 -66.534 102.995 25.9246 -1493.06 PRESSAVG: 1468900 890.782 128.36 117.337 128.36 512.646 0.177531 126.919 -16.2208 -1272.93 GPRESSAVG: 1468900 890.209 125.008 117.32 132.806 510.922 -2.5284 111.523 -18.5068 -1272.04 ENERGY: 1468900 6388.8195 12218.8858 4985.8668 240.0667 -113650.7213 1338.5786 1.1086 0.0000 35506.6966 -52970.6987 311.0876 -88477.3953 -52783.5838 309.7327 -12098.9264 -191.2539 455601.1312 43.4977 43.0287 SMD 1469000 -20.5042 -7.70307 -8.41391 0 0 -62.3983 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1469000 WRITING COORDINATES TO RESTART FILE AT STEP 1469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1469000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1469000 -11149.6 -39.2002 -16.3841 -39.2002 -11889 363.102 -9.16322 353.956 -13587 GPRESSURE: 1469000 954.043 37.9596 -146.444 -118.132 502.093 50.6653 102.2 -43.136 -1371.83 PRESSAVG: 1469000 790.392 113.554 68.8397 113.554 449.437 45.0424 76.7371 33.4992 -1285.14 GPRESSAVG: 1469000 795.191 118.379 72.187 112.972 449.464 21.3297 65.3299 34.8056 -1280.77 TIMING: 1469000 CPU: 34175.5, 0.0234375/step Wall: 34175.5, 0.0234375/step, 29.4987 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1469000 6426.6025 12308.0763 4996.0021 249.8864 -113436.1417 1200.3955 2.1252 0.0000 35327.6355 -52925.4182 309.5188 -88253.0537 -52741.2858 310.0143 -12208.5229 28.1023 455216.1039 -15.1023 -12.0381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1469000 SMD 1469100 -20.2811 -7.96257 -8.29959 0 0 -70.411 PRESSURE: 1469100 -11341.2 242.612 -127.892 242.612 -11895.9 -249.354 -132.327 -257.189 -13342.4 GPRESSURE: 1469100 352.436 80.2459 -75.6812 165.629 261.083 -305.053 50.564 -320.546 -1246.19 PRESSAVG: 1469100 799.364 103.676 -50.1288 103.676 305.157 53.4345 -50.9052 44.9447 -1097.82 GPRESSAVG: 1469100 785.994 99.5299 -48.1433 102.132 306.17 76.0227 -31.8098 44.4743 -1094.07 ENERGY: 1469100 6445.3993 12278.5635 5039.7567 244.2526 -113006.8341 857.8945 1.5437 0.0000 35203.6509 -52935.7729 308.4325 -88139.4238 -52752.0145 310.0259 -12193.1815 -210.8913 454924.3361 2.2324 -0.6353 SMD 1469200 -20.384 -8.09005 -8.14604 0 0 -81.1488 PRESSURE: 1469200 -11840.8 518.597 -223.351 518.597 -11428 127.388 -225.154 117.575 -13485 GPRESSURE: 1469200 512.74 353.067 -25.7734 328.856 326.972 145.192 -254.222 284.499 -1419.84 PRESSAVG: 1469200 781.573 135.506 -7.82641 135.506 376.422 118.068 -12.1355 106.89 -1155.92 GPRESSAVG: 1469200 790.317 127.488 -14.3219 127.674 377.265 118.734 -21.4283 108.837 -1162.83 ENERGY: 1469200 6334.3054 12286.7602 5058.5958 245.1544 -113406.3134 997.1850 1.7194 0.0000 35534.3424 -52948.2508 311.3298 -88482.5931 -52760.5214 309.4867 -12251.2683 -193.3762 454866.3619 0.6919 1.5824 SMD 1469300 -20.2054 -7.87748 -8.2831 0 0 -71.6952 PRESSURE: 1469300 -11914 219.772 17.6779 219.772 -11492.1 -13.0062 16.145 -27.321 -13562.2 GPRESSURE: 1469300 703.218 182.428 137.046 140.536 408.884 25.3038 -40.8002 122.003 -1379.62 PRESSAVG: 1469300 733.958 225.229 -74.3252 225.229 428.24 80.3979 -71.5878 70.1487 -1152.38 GPRESSAVG: 1469300 735.073 236.568 -80.9872 235.535 434.996 69.5056 -65.9442 70.6871 -1157.8 ENERGY: 1469300 6438.5091 12247.6893 5055.8503 247.7743 -113123.5092 879.8375 1.4501 0.0000 35254.6615 -52997.7371 308.8794 -88252.3986 -52814.8475 309.7864 -12322.7564 -89.1736 454760.9852 3.2737 4.0906 SMD 1469400 -20.2805 -7.72719 -8.03951 0 0 -88.6892 PRESSURE: 1469400 -11848.9 32.3348 322.25 32.3348 -12179.2 -278.93 317.681 -291.807 -13720.2 GPRESSURE: 1469400 301.308 205.332 46.1297 297.041 -58.1001 -243.042 131.334 -155.985 -1522.23 PRESSAVG: 1469400 708.186 87.9738 74.4405 87.9738 529.423 15.7022 68.6741 -0.326221 -1190.03 GPRESSAVG: 1469400 702.13 84.7469 85.2819 81.3144 530.948 19.2045 71.1429 1.01592 -1184.61 ENERGY: 1469400 6495.0460 12145.2184 5045.4042 261.1061 -113158.5161 844.5157 0.6813 0.0000 35324.3271 -53042.2173 309.4898 -88366.5444 -52857.2251 310.0534 -12582.7530 -426.3418 454562.4041 15.8590 16.1567 SMD 1469500 -20.0934 -8.15651 -8.15167 0 0 -80.9662 PRESSURE: 1469500 -11390.2 -40.037 318.643 -40.037 -11507.9 111.341 312.713 97.9561 -13523.9 GPRESSURE: 1469500 867.876 -51.5505 148.625 -51.0284 568.314 218.9 132.986 206.259 -1234.52 PRESSAVG: 1469500 648.021 28.4397 219.79 28.4397 451.722 -49.1067 215.713 -60.7567 -1151.84 GPRESSAVG: 1469500 649.729 24.2576 227.36 34.453 454.915 -44.5583 213.857 -60.0704 -1152.19 ENERGY: 1469500 6385.6596 12168.8367 5050.9778 252.2237 -113241.8748 1117.8884 0.9086 0.0000 35220.9015 -53044.4786 308.5836 -88265.3801 -52860.0010 309.3003 -12140.6566 67.2221 454875.6429 -17.3659 -15.8489 SMD 1469600 -19.8439 -8.12924 -8.11413 0 0 -83.6439 PRESSURE: 1469600 -11880.5 103.199 4.88252 103.199 -11505.2 -199.216 4.14953 -212.739 -12952.1 GPRESSURE: 1469600 752.826 -28.2405 34.7942 -64.9869 954.119 -98.6145 -40.8935 52.9276 -765.186 PRESSAVG: 1469600 531.748 10.6879 75.9484 10.6879 544.444 -11.4498 70.1985 -27.3575 -1114.15 GPRESSAVG: 1469600 534.508 9.43955 65.7047 13.7033 542.602 -17.0878 71.2358 -29.525 -1108.14 ENERGY: 1469600 6395.4067 12256.8929 4992.0861 260.1638 -113363.5094 1115.0484 1.0804 0.0000 35303.0966 -53039.7345 309.3038 -88342.8311 -52857.5359 309.4359 -12112.6097 313.9199 454370.1752 -12.6534 -10.3431 SMD 1469700 -20.0178 -7.75867 -7.93466 0 0 -96.1829 PRESSURE: 1469700 -11968.5 20.6803 1.65398 20.6803 -11828 138.378 -0.379127 131.352 -13235.5 GPRESSURE: 1469700 598.533 -90.5353 -90.4534 32.8215 456.922 257.536 -124.279 203.058 -1306.73 PRESSAVG: 1469700 602.724 15.9015 -15.9527 15.9015 520.959 -5.46184 -17.9765 -15.6208 -1080.96 GPRESSAVG: 1469700 604.312 31.2464 -16.6143 7.60117 514.937 -4.69496 -19.5291 -19.5839 -1091.32 ENERGY: 1469700 6331.5488 12137.7401 5019.2661 252.3836 -112995.1770 992.6092 1.0856 0.0000 35243.7962 -53016.7474 308.7842 -88260.5436 -52824.5943 309.4751 -12343.9828 -83.7568 455301.7720 14.2422 9.3086 SMD 1469800 -20.7384 -8.11152 -7.81564 0 0 -104.521 PRESSURE: 1469800 -11744.6 -101.052 -267.141 -101.052 -12303.9 -61.5093 -272.839 -71.2081 -13548.1 GPRESSURE: 1469800 460.285 -272.923 -180.659 -116.903 -43.6515 -22.2651 -53.8873 44.2103 -1398.24 PRESSAVG: 1469800 598.762 2.70834 -11.2751 2.70834 487.652 -3.13723 -16.1889 -8.24435 -1067.67 GPRESSAVG: 1469800 593.539 3.73038 -3.19503 4.54656 485.152 5.48101 -21.0794 -9.56757 -1063.07 ENERGY: 1469800 6430.0292 12080.6778 5054.0101 282.7864 -113424.4422 1338.5767 1.4468 0.0000 35187.0453 -53049.8698 308.2870 -88236.9151 -52859.6440 309.0904 -12532.1874 -327.2013 455117.6904 6.2475 5.2081 SMD 1469900 -20.6435 -8.08675 -7.70231 0 0 -112.465 PRESSURE: 1469900 -11523 171.004 14.078 171.004 -11767.2 -7.59641 6.61093 -21.3332 -13595.5 GPRESSURE: 1469900 575.201 -32.7251 -84.5969 126.972 228.284 13.6136 -33.0644 -72.2968 -1246.57 PRESSAVG: 1469900 662.662 -1.02857 -35.2672 -1.02857 480.188 -30.3083 -42.7601 -43.7986 -1119.9 GPRESSAVG: 1469900 655.622 -4.62452 -46.4077 9.34284 473.38 -29.6143 -28.421 -53.2844 -1121.26 ENERGY: 1469900 6424.0794 12198.7488 5031.9968 243.4313 -113296.8555 1089.1019 2.0221 0.0000 35248.3567 -53059.1186 308.8242 -88307.4753 -52874.0009 308.8666 -12295.2409 -147.6959 456348.6730 7.6486 2.5807 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1470000 -20.6042 -8.16109 -7.75181 0 0 -109.095 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1470000 -11897.9 298.555 -45.6281 298.555 -11287.2 -153.981 -55.3782 -168.476 -12941.1 GPRESSURE: 1470000 479.798 100.418 -70.7005 164.556 628.613 -96.5138 107.449 -103.401 -781.92 PRESSAVG: 1470000 562.933 105.607 -76.1411 105.607 375.316 -6.48033 -86.0776 -19.7473 -1006.21 GPRESSAVG: 1470000 567.618 108.587 -64.7082 85.5563 389.161 -17.0293 -98.1029 -5.1231 -1011.23 TIMING: 1470000 CPU: 34198.9, 0.023397/step Wall: 34198.9, 0.023397/step, 29.4412 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470000 6407.9952 12068.7463 5083.7174 220.5125 -113394.0614 1239.4778 1.1339 0.0000 35276.1186 -53096.3596 309.0674 -88372.4783 -52908.4266 308.2163 -12042.0486 108.8303 456555.2063 -22.6529 -18.1499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1470000 WRITING COORDINATES TO DCD FILE AT STEP 1470000 WRITING COORDINATES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART VELOCITIES SMD 1470100 -20.6163 -7.7483 -8.50151 0 0 -57.0763 PRESSURE: 1470100 -11239 -3.44808 -534.312 -3.44808 -11611.6 432.995 -551.367 411.151 -13474.6 GPRESSURE: 1470100 769.188 -132.142 -312.938 12.5477 652.696 249.395 -299.639 180.093 -957.356 PRESSAVG: 1470100 470.509 90.6306 -62.6439 90.6306 458.424 -5.53857 -75.5805 -23.598 -957.091 GPRESSAVG: 1470100 470.959 76.2702 -65.2533 104.599 461.017 3.8837 -78.6739 -29.1667 -953.639 ENERGY: 1470100 6398.7367 12115.3383 5049.7843 263.4386 -113411.6316 1228.2484 2.0857 0.0000 35304.4406 -53049.5591 309.3156 -88353.9997 -52864.8136 308.8917 -12108.3996 154.8427 455543.4482 -9.3859 -7.2209 SMD 1470200 -20.4533 -8.15832 -8.2705 0 0 -73.1965 PRESSURE: 1470200 -11518.4 -76.573 -50.1303 -76.573 -11471.9 -112.792 -78.2951 -130.316 -13478.1 GPRESSURE: 1470200 781.288 -1.53491 40.8582 162.254 696.712 -166.671 -75.1347 -104.429 -1036.09 PRESSAVG: 1470200 586.407 113.287 11 113.287 581.683 -42.7805 -10.8338 -63.4777 -1186.2 GPRESSAVG: 1470200 592.206 115.957 5.56955 98.5889 574.329 -47.5463 -6.19622 -58.5814 -1182.14 ENERGY: 1470200 6401.1262 12266.2643 5055.8413 252.7152 -113313.5864 1153.6139 3.1395 0.0000 35130.0096 -53050.8764 307.7873 -88180.8861 -52862.9634 308.7982 -12156.1423 147.3020 455671.5241 -6.0366 -5.2028 SMD 1470300 -20.4075 -7.86613 -8.50149 0 0 -57.2165 PRESSURE: 1470300 -12171.4 61.2689 -9.79457 61.2689 -11835.2 202.701 -36.7399 188.758 -13238.5 GPRESSURE: 1470300 55.7215 184.756 -36.8042 299.245 311.601 80.4618 -147.623 122.839 -1040.77 PRESSAVG: 1470300 543.213 141.703 59.7866 141.703 422.023 -77.517 29.6209 -90.3672 -948.997 GPRESSAVG: 1470300 542.088 146.912 64.5913 155.576 420.764 -81.8727 28.0032 -94.9301 -954.017 ENERGY: 1470300 6356.5761 12316.2072 5013.7740 252.8812 -113041.2669 1001.8169 3.3628 0.0000 35174.6531 -52921.9956 308.1784 -88096.6487 -52730.4737 308.8527 -12415.0585 -224.4810 456133.4144 5.4131 2.9448 SMD 1470400 -19.9701 -8.1708 -8.12896 0 0 -83.1693 PRESSURE: 1470400 -11551.7 207.992 291.521 207.992 -12169.2 -39.9788 270.419 -51.4568 -13324.8 GPRESSURE: 1470400 897.552 187.802 -12.6329 125.061 507.699 -144.7 291.871 -29.3752 -836.13 PRESSAVG: 1470400 637.433 92.5766 -72.4286 92.5766 432.447 -74.0242 -96.1956 -87.8858 -1099.84 GPRESSAVG: 1470400 628.07 91.0416 -75.1796 85.1366 437.522 -74.5365 -98.2118 -85.9074 -1090.44 ENERGY: 1470400 6389.8707 12253.5763 5052.4325 249.3893 -113508.7159 1140.9205 1.9563 0.0000 35413.8620 -53006.7083 310.2742 -88420.5703 -52816.9700 309.9767 -12348.5679 189.7068 453855.7758 -9.9868 -8.2822 SMD 1470500 -20.1651 -8.24159 -8.13403 0 0 -82.8865 PRESSURE: 1470500 -11661.8 68.959 -94.1379 68.959 -11528.6 -166.253 -108.179 -179.874 -13485.3 GPRESSURE: 1470500 562.705 -60.1084 -76.5008 -44.8765 454.322 -126.373 -200.862 -83.7269 -1296.7 PRESSAVG: 1470500 707.221 175.221 25.6769 175.221 472.46 -53.8809 8.62808 -66.1927 -1135.63 GPRESSAVG: 1470500 701.782 163.839 31.4499 177.263 471.305 -50.7558 19.1008 -73.8353 -1136.6 ENERGY: 1470500 6266.1304 12395.8315 5031.8437 244.7981 -113249.0454 1049.4876 2.3617 0.0000 35213.3460 -53045.2463 308.5174 -88258.5923 -52855.3131 309.1942 -12225.2440 -93.2261 455447.2467 14.6831 12.1629 SMD 1470600 -20.1742 -8.64762 -7.75924 0 0 -108.996 PRESSURE: 1470600 -11492.1 198.989 -184.865 198.989 -11606.7 170.586 -193.927 161.688 -13507.8 GPRESSURE: 1470600 761.07 231.856 -44.2983 187.115 498.165 45.5232 -37.1612 20.0328 -1308.65 PRESSAVG: 1470600 801.259 190.31 -22.1435 190.31 487.945 20.9928 -33.4937 8.67884 -1288.93 GPRESSAVG: 1470600 814.933 202.238 -22.7307 181.525 484.09 23.0942 -42.195 27.4489 -1295.26 ENERGY: 1470600 6423.2128 12244.1205 5051.4745 255.6715 -113407.2230 1328.8854 1.0684 0.0000 35080.7264 -53022.0635 307.3555 -88102.7899 -52840.5266 309.3226 -12202.1860 -16.4728 454992.2881 0.0925 1.2557 SMD 1470700 -20.3527 -8.01682 -7.78007 0 0 -107.618 PRESSURE: 1470700 -11255.6 225.908 98.0389 225.908 -11555 -74.3226 85.9655 -84.6156 -13202 GPRESSURE: 1470700 1109.41 228.406 83.1314 350.655 667.393 -180.851 106.921 -197.945 -986.02 PRESSAVG: 1470700 722.307 115.92 48.1636 115.92 429.35 -41.0201 37.7878 -49.9512 -1242.46 GPRESSAVG: 1470700 723.997 113.37 52.9876 126.667 428.516 -46.3585 47.1836 -58.2499 -1247.01 ENERGY: 1470700 6352.7384 12294.8548 5059.7985 254.5758 -113428.9040 1138.6098 1.0593 0.0000 35356.9012 -52970.3662 309.7752 -88327.2674 -52783.1666 309.9119 -12004.1700 263.5958 455004.9607 -30.2693 -31.4989 SMD 1470800 -20.7272 -7.83166 -7.77165 0 0 -108.273 PRESSURE: 1470800 -11991.6 274.074 106.159 274.074 -12212.4 21.8021 102.079 17.7282 -13550.6 GPRESSURE: 1470800 316.23 258.773 163.067 59.8629 294.106 -8.87461 51.4728 11.0147 -1476 PRESSAVG: 1470800 746.279 115.684 16.7005 115.684 482.474 11.3841 8.16015 3.97942 -1176.14 GPRESSAVG: 1470800 745.33 114.065 14.6791 118.758 488.802 11.3918 -11.9024 0.515368 -1167.56 ENERGY: 1470800 6456.0554 12320.3310 5097.6515 244.6893 -113616.6863 1299.8036 0.6675 0.0000 35320.2392 -52877.2489 309.4540 -88197.4880 -52688.2416 309.7013 -12584.8771 -288.5550 455451.1039 17.5365 22.1894 SMD 1470900 -21.1333 -7.71841 -8.10182 0 0 -85.4024 PRESSURE: 1470900 -11943.2 645.961 -423.222 645.961 -12160.3 71.9808 -426.156 66.349 -13354 GPRESSURE: 1470900 447.9 362.093 50.2521 645.931 160.557 52.8427 -91.3605 55.629 -1351.33 PRESSAVG: 1470900 639.575 72.9837 36.2286 72.9837 407.189 29.942 28.5257 22.7956 -1023.78 GPRESSAVG: 1470900 637.611 72.0945 25.0956 67.196 405.837 27.8625 46.7811 29.0361 -1025.37 ENERGY: 1470900 6373.7926 12393.4241 5047.0456 231.4033 -113142.6487 1016.7803 0.4621 0.0000 35219.6640 -52860.0767 308.5728 -88079.7406 -52676.4886 310.4109 -12485.8386 -247.6257 455135.2915 7.6616 6.0245 SMD 1471000 -20.9656 -7.74675 -8.05361 0 0 -88.8211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1471000 -11467.1 370.787 201.9 370.787 -11432.6 130.49 201.847 112.114 -13226.3 GPRESSURE: 1471000 1079.59 236.773 361.187 32.8607 850.617 -96.6104 309.515 -127.527 -969.634 PRESSAVG: 1471000 626.95 211.552 74.2685 211.552 506.806 67.7477 76.0446 54.0507 -1033.2 GPRESSAVG: 1471000 628.055 218.377 73.6577 209.509 502.177 62.7496 73.0944 48.5028 -1036.38 TIMING: 1471000 CPU: 34222.2, 0.0233004/step Wall: 34222.2, 0.0233004/step, 29.3132 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1471000 6366.6385 12329.0622 5071.5853 244.8625 -113392.3670 1197.8539 1.0726 0.0000 35311.9181 -52869.3739 309.3811 -88181.2920 -52686.7575 309.7659 -12041.9726 320.1921 455229.1047 33.5171 31.2827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1471000 WRITING COORDINATES TO DCD FILE AT STEP 1471000 WRITING COORDINATES TO RESTART FILE AT STEP 1471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1471000 FINISHED WRITING RESTART VELOCITIES SMD 1471100 -20.7959 -8.22157 -8.08758 0 0 -86.5305 PRESSURE: 1471100 -11571.2 -178.602 115.047 -178.602 -11867.8 57.0387 118.041 40.1138 -12978.9 GPRESSURE: 1471100 664.79 -124.461 131.547 -7.12516 498.851 80.5848 186.053 27.3587 -679.613 PRESSAVG: 1471100 649.108 102.133 59.749 102.133 466.657 32.1474 60.8533 12.326 -1191.95 GPRESSAVG: 1471100 646.728 100.949 67.6264 109.153 463.432 38.3635 50.3313 10.2991 -1191.8 ENERGY: 1471100 6370.3950 12254.5836 5081.0870 237.3813 -113530.5028 1279.8216 1.4668 0.0000 35377.8499 -52927.9176 309.9587 -88305.7675 -52744.3829 309.6945 -12139.2880 161.3427 455497.0210 -25.3933 -27.2140 SMD 1471200 -20.4146 -8.17897 -7.71847 0 0 -112.246 PRESSURE: 1471200 -11524.9 -150.748 59.3543 -150.748 -11335.7 154.61 57.796 145.409 -13144.2 GPRESSURE: 1471200 690.939 113.661 212.442 94.2959 758.229 52.61 -0.37042 140.635 -923.812 PRESSAVG: 1471200 622.737 172.622 113.727 172.622 476.293 109.408 115.341 96.9322 -1053.68 GPRESSAVG: 1471200 617.41 175.696 105.308 165.649 476.813 105.798 117.113 102.572 -1052.25 ENERGY: 1471200 6442.7346 12113.1755 5041.2029 243.7241 -113434.4113 1212.0229 1.3035 0.0000 35551.8631 -52828.3848 311.4833 -88380.2479 -52641.5582 310.4602 -12001.6090 175.1187 455530.1064 15.1175 13.9923 SMD 1471300 -20.1108 -8.49906 -7.40151 0 0 -134.337 PRESSURE: 1471300 -12555.3 91.2671 164.967 91.2671 -11606.7 375.942 155.633 375.605 -14299 GPRESSURE: 1471300 -400.774 64.8021 309.73 152.761 194.531 51.6428 111.249 76.009 -2099.19 PRESSAVG: 1471300 604.913 96.1161 93.7719 96.1161 547.132 125.168 88.8573 118.634 -1145.22 GPRESSAVG: 1471300 617.337 98.906 99.9169 97.475 542.645 130.089 88.907 113.158 -1142.2 ENERGY: 1471300 6465.1258 12279.1246 5036.6729 263.8161 -113081.7148 869.5535 0.8297 0.0000 35246.1580 -52920.4344 308.8049 -88166.5924 -52732.7348 310.2272 -12820.3399 -768.4764 457512.4225 2.2752 5.9284 SMD 1471400 -20.2885 -8.40119 -7.53821 0 0 -124.908 PRESSURE: 1471400 -10835.7 141.185 241.943 141.185 -10946.5 212.331 232.031 204.083 -12602.2 GPRESSURE: 1471400 1243.84 -12.0743 194.961 -8.7013 883.28 45.3639 123.638 36.2113 -498.984 PRESSAVG: 1471400 585.875 52.508 68.7487 52.508 585.319 84.5387 57.7209 81.8049 -1160.34 GPRESSAVG: 1471400 576.419 45.2558 65.7944 45.7203 586.771 79.9329 65.9375 88.8993 -1160.72 ENERGY: 1471400 6443.4695 12324.6493 5043.5855 259.1356 -113489.7248 1284.2360 0.9175 0.0000 35223.0841 -52910.6474 308.6028 -88133.7315 -52725.5774 309.7945 -11461.4800 542.7115 455538.5095 3.6182 0.8233 SMD 1471500 -20.4156 -8.69929 -7.95295 0 0 -96.1624 PRESSURE: 1471500 -10892.3 -36.965 203.195 -36.965 -11199.4 471.636 197.606 458.782 -12875.5 GPRESSURE: 1471500 1159.86 -86.793 -31.8072 82.0103 793.91 364.347 -0.7945 226.681 -687.036 PRESSAVG: 1471500 642.419 30.7455 93.6423 30.7455 510.553 117.103 84.2312 107.856 -1172.27 GPRESSAVG: 1471500 639.368 32.3168 94.3377 40.556 520.035 114.746 81.3929 99.9442 -1172.73 ENERGY: 1471500 6393.5453 12077.0893 5026.0077 274.2758 -113489.4322 1333.0561 1.2530 0.0000 35421.5809 -52962.6239 310.3419 -88384.2048 -52768.8741 309.4128 -11655.7274 422.2442 454930.3656 -6.4338 -4.4423 SMD 1471600 -20.4579 -8.25346 -8.26736 0 0 -74.3868 PRESSURE: 1471600 -10872.7 -112.02 150.882 -112.02 -11234.5 176.579 160 168.933 -12958.6 GPRESSURE: 1471600 941.578 129.343 -10.7254 86.4953 667.086 247.76 215.722 88.3837 -934.331 PRESSAVG: 1471600 642.5 15.2488 86.5768 15.2488 522.739 79.1766 89.4777 69.9952 -1248.44 GPRESSAVG: 1471600 642.474 11.6037 79.3989 27.66 524.985 90.1156 89.2398 62.9248 -1243.66 ENERGY: 1471600 6378.0351 12212.4914 5039.7114 238.1292 -113421.7836 1324.6514 2.3845 0.0000 35275.7633 -52950.6172 309.0643 -88226.3805 -52763.1918 309.8377 -11688.5984 224.7777 454587.2522 -27.7344 -25.4016 SMD 1471700 -20.2608 -7.46179 -8.06969 0 0 -88.1902 PRESSURE: 1471700 -11813.5 37.861 15.6258 37.861 -11552.7 -41.0271 22.5324 -51.4393 -13606.8 GPRESSURE: 1471700 598.969 85.0537 73.3244 356.865 495.296 24.6568 159.414 -31.8996 -1426.75 PRESSAVG: 1471700 692.522 79.1005 -31.8692 79.1005 599.539 64.2048 -23.167 55.9646 -1332.16 GPRESSAVG: 1471700 699.432 78.6347 -30.1474 73.1616 603.104 58.6996 -20.2794 65.4364 -1331.42 ENERGY: 1471700 6443.6569 12254.1990 5015.9780 231.8248 -113241.3165 1084.5372 1.7496 0.0000 35220.5136 -52988.8574 308.5802 -88209.3711 -52802.6511 309.7665 -12324.3155 -110.8284 455120.5988 -13.3661 -9.6289 SMD 1471800 -19.7547 -7.96788 -8.01289 0 0 -92.2065 PRESSURE: 1471800 -12062.9 -38.1918 -321.719 -38.1918 -12224.6 484.584 -321.735 476.364 -13588.2 GPRESSURE: 1471800 543.957 58.2015 -49.2441 224.419 414.158 165.604 -10.8447 198.243 -1262.72 PRESSAVG: 1471800 639.581 -12.1034 -10.0458 -12.1034 505.224 62.98 -9.60531 54.4655 -1185.75 GPRESSAVG: 1471800 640.933 -5.96069 -1.48944 -19.568 504.784 61.0939 -13.5673 52.0836 -1189.37 ENERGY: 1471800 6408.5514 12202.8362 5051.8556 247.5631 -113270.2690 981.7059 1.2132 0.0000 35376.5978 -52999.9458 309.9477 -88376.5437 -52816.7180 309.7866 -12625.2216 -101.5334 454856.3921 -13.6471 -14.5509 SMD 1471900 -20.0576 -7.94594 -7.77011 0 0 -109.144 PRESSURE: 1471900 -11597.4 -108.16 -127.763 -108.16 -11887.1 278.668 -131.58 279.339 -13342.3 GPRESSURE: 1471900 787.302 40.5235 -22.3159 -32.4317 573.281 22.6248 -130.489 149.419 -1035.26 PRESSAVG: 1471900 602.965 -4.44046 13.3149 -4.44046 592.269 73.6194 7.99615 69.4399 -1190.39 GPRESSAVG: 1471900 604.683 -9.05943 16.4796 -3.31029 584.398 74.8322 4.15081 72.3942 -1192.66 ENERGY: 1471900 6371.6002 12371.2103 5036.5222 253.1512 -113589.5932 1183.3575 1.8094 0.0000 35367.2465 -53004.6961 309.8658 -88371.9426 -52815.4952 310.2405 -12275.6121 108.4417 454234.7817 1.6144 -1.1941 SMD 1472000 -20.7653 -7.88054 -8.17693 0 0 -80.9478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1472000 WRITING COORDINATES TO RESTART FILE AT STEP 1472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1472000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1472000 -11716 -227.547 -131.714 -227.547 -12567.4 129.236 -134.683 123.567 -13213.8 GPRESSURE: 1472000 740.918 -1.28939 -31.0142 -34.89 128.546 -41.7476 -95.8359 117.083 -915.388 PRESSAVG: 1472000 592.995 31.7421 -36.5282 31.7421 459.756 132.406 -40.3126 130.678 -1096.67 GPRESSAVG: 1472000 586.816 29.642 -46.1762 30.2197 459.06 134.82 -33.3146 126.394 -1092.72 TIMING: 1472000 CPU: 34245.4, 0.0232418/step Wall: 34245.4, 0.0232418/step, 29.233 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1472000 6394.3449 12171.1176 5037.3902 237.2921 -113676.1438 1299.2610 1.7455 0.0000 35556.2346 -52978.7580 311.5216 -88534.9926 -52792.4670 310.4870 -12499.0608 -15.3077 454588.1800 -14.6388 -15.6139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1472000 SMD 1472100 -20.4783 -7.90866 -8.40597 0 0 -65.1038 PRESSURE: 1472100 -11239.4 -116.698 -197.699 -116.698 -11420.5 18.9548 -208.446 16.9657 -13459.7 GPRESSURE: 1472100 981.072 75.6736 -165.181 -3.36707 1043.74 -158.785 -343.69 4.93311 -1128.13 PRESSAVG: 1472100 679.303 22.0112 12.5187 22.0112 637.777 45.4731 4.31983 43.6649 -1245.84 GPRESSAVG: 1472100 682.299 28.8652 20.2726 19.9618 631.199 36.5683 6.512 48.636 -1252.04 ENERGY: 1472100 6374.5516 12137.4366 5025.8262 245.5816 -113728.7310 1672.8144 0.6581 0.0000 35332.5728 -52939.2897 309.5620 -88271.8625 -52765.0410 309.9447 -12039.8572 298.8928 454037.7664 23.7473 20.4867 SMD 1472200 -20.5411 -7.89601 -8.44368 0 0 -62.5534 PRESSURE: 1472200 -11579.3 22.942 -189.103 22.942 -11459 112.739 -191.396 110.343 -13412.9 GPRESSURE: 1472200 890.085 -105.819 -311.71 -172.489 577.4 48.4079 -270.756 149.257 -1377.55 PRESSAVG: 1472200 723.612 111.519 100.84 111.519 625.253 100.263 94.9103 97.4496 -1362.1 GPRESSAVG: 1472200 730.178 106.672 96.3335 120.664 620.326 96.368 83.5726 94.9583 -1366.12 ENERGY: 1472200 6302.1977 12361.1199 5051.9056 246.9238 -113378.3939 1231.0140 0.4865 0.0000 35172.4817 -53012.2647 308.1594 -88184.7464 -52823.2921 309.3648 -12150.4111 29.9794 455914.8065 -4.4108 -5.2047 LDB: ============= START OF LOAD BALANCING ============== 34294.4 LDB: ============== END OF LOAD BALANCING =============== 34294.4 SMD 1472300 -20.2884 -8.07481 -8.36087 0 0 -68.3761 PRESSURE: 1472300 -11703.1 79.5639 185.686 79.5639 -11258.5 75.612 173.499 74.3517 -13700.9 GPRESSURE: 1472300 672.967 -175.212 151.096 -68.5092 755.798 56.4499 166.67 46.4461 -1462.08 PRESSAVG: 1472300 654.556 50.712 19.333 50.712 522.902 131.494 13.6547 129.851 -1226.48 GPRESSAVG: 1472300 645.49 62.4701 20.706 40.1754 529.007 141.978 21.9481 131.137 -1219.83 ENERGY: 1472300 6327.5356 12339.5010 5053.1971 237.3894 -113431.3668 1246.3863 0.9747 0.0000 35179.8682 -53046.5144 308.2241 -88226.3827 -52859.7815 308.9539 -12220.8512 -11.1055 456083.7347 -16.3422 -15.1117 LDB: ============= START OF LOAD BALANCING ============== 34296.8 LDB: TIME 34296.8 LOAD: AVG 1.53609 MAX 1.56447 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2562 LDB: TIME 34296.8 LOAD: AVG 1.53609 MAX 1.56447 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2562 LDB: ============== END OF LOAD BALANCING =============== 34296.8 SMD 1472400 -20.2805 -8.1592 -7.93173 0 0 -98.2622 PRESSURE: 1472400 -11568 -74.8016 -231.582 -74.8016 -11433.6 304 -246.369 305.096 -12892.4 GPRESSURE: 1472400 784.221 -64.4963 -75.6149 -52.9268 539.625 239.394 -51.6506 218.865 -833.709 PRESSAVG: 1472400 731.921 28.7437 15.5839 28.7437 471.804 77.6798 0.815165 75.6461 -1165.41 GPRESSAVG: 1472400 722.237 24.6089 6.89996 34.1011 479.17 82.8624 5.66438 75.8029 -1166.09 ENERGY: 1472400 6333.8433 12265.5027 5021.6783 236.7409 -113579.0137 1357.6548 0.6094 0.0000 35303.4457 -53059.5387 309.3068 -88362.9844 -52877.2261 309.0097 -11964.6792 163.3787 454681.4487 12.7730 11.7736 SMD 1472500 -20.216 -7.82964 -7.88234 0 0 -101.763 PRESSURE: 1472500 -11770.4 308.139 -110.362 308.139 -11730.1 -187.433 -125.304 -187.657 -13290 GPRESSURE: 1472500 454.892 298.284 112.686 183.05 314.296 -209.531 51.3107 -226.54 -1338.21 PRESSAVG: 1472500 675.017 63.13 20.0774 63.13 531.098 13.3903 3.90919 12.5628 -1195.22 GPRESSAVG: 1472500 695.715 66.0167 29.9201 59.2591 525.759 8.55616 -10.9609 14.9782 -1200.58 ENERGY: 1472500 6298.0388 12194.4062 5010.7363 252.1625 -113294.0915 1028.8783 1.1152 0.0000 35412.0935 -53096.6607 310.2587 -88508.7542 -52900.5818 309.2503 -12263.4848 -189.6741 454763.8614 3.6320 6.9655 SMD 1472600 -20.6055 -7.84081 -7.74484 0 0 -111.386 PRESSURE: 1472600 -11380.2 78.0238 -418.327 78.0238 -11426.8 385.269 -433.437 386.843 -13269.9 GPRESSURE: 1472600 735.429 146.646 -142.111 192.358 667.474 170.353 -265.976 79.2127 -963.666 PRESSAVG: 1472600 736.587 51.3558 41.3097 51.3558 529.271 5.03726 22.7047 8.59725 -1205.05 GPRESSAVG: 1472600 722.597 50.5346 39.8837 51.8279 536.329 -0.753899 35.4214 14.7812 -1201.61 ENERGY: 1472600 6363.9309 12180.7674 5014.4397 228.9692 -113391.4033 1173.1365 1.4841 0.0000 35299.4458 -53129.2296 309.2718 -88428.6754 -52943.0026 308.8878 -12025.6481 146.4121 453968.7803 20.2690 19.1058 SMD 1472700 -20.5947 -8.14264 -7.81841 0 0 -106.344 PRESSURE: 1472700 -11707.2 -269.566 16.9828 -269.566 -11263.9 296.142 14.6994 291.708 -13642.5 GPRESSURE: 1472700 853.296 54.9221 -8.2638 38.9403 705.076 4.37233 -102.797 107.028 -1157.08 PRESSAVG: 1472700 657.994 95.9772 -14.1111 95.9772 519.158 85.2243 -18.6104 84.4593 -1199.59 GPRESSAVG: 1472700 660.372 95.935 -18.4157 107.955 513.823 88.9055 -14.9175 81.8445 -1196.62 ENERGY: 1472700 6458.7778 12206.2699 4989.7588 252.6787 -113527.0534 1204.1365 0.8867 0.0000 35329.6413 -53084.9037 309.5363 -88414.5450 -52903.1961 309.5231 -12204.5205 133.7636 453871.9887 -7.4795 -7.4761 SMD 1472800 -20.1791 -8.24402 -8.16931 0 0 -82.0333 PRESSURE: 1472800 -11370 224.627 -182.844 224.627 -11479.1 139.944 -187.883 141.013 -13557.7 GPRESSURE: 1472800 890.031 399.155 -43.2514 430.157 693.813 59.9215 -64.516 181.318 -1410.27 PRESSAVG: 1472800 596.736 86.0165 26.1444 86.0165 655.818 -39.0744 25.4493 -41.1134 -1257.57 GPRESSAVG: 1472800 602.688 84.1687 27.7625 65.552 659.834 -22.4712 26.0214 -48.1063 -1258.72 ENERGY: 1472800 6309.9669 12330.1865 4989.5650 243.5123 -113359.6516 1037.6921 0.9478 0.0000 35316.3928 -53131.3882 309.4203 -88447.7810 -52943.7944 309.4605 -12135.5754 57.8565 454339.5299 -1.6729 1.2680 SMD 1472900 -19.4838 -7.95859 -8.18546 0 0 -80.9806 PRESSURE: 1472900 -11679.3 -38.1086 -77.6726 -38.1086 -12102.2 -63.1093 -81.1819 -64.3163 -13616.9 GPRESSURE: 1472900 322.853 142.581 161.402 2.29695 82.6911 21.1622 86.437 6.80636 -1541.62 PRESSAVG: 1472900 666.542 29.597 92.373 29.597 500.435 16.9461 87.1234 14.534 -1044.64 GPRESSAVG: 1472900 654.12 23.2024 89.7497 42.2031 496.78 5.43554 82.2307 18.1965 -1043.13 ENERGY: 1472900 6302.8848 12255.6236 4978.1773 265.7278 -113114.4858 950.6681 0.9652 0.0000 35193.5289 -53166.9101 308.3438 -88360.4391 -52979.2359 308.9897 -12466.1149 -378.6914 455217.6615 40.7784 35.9249 SMD 1473000 -19.8849 -7.84352 -7.62615 0 0 -119.911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1473000 -11663.1 -189.295 225.258 -189.295 -11611.6 20.5328 217.045 12.0468 -13363.5 GPRESSURE: 1473000 537.172 51.8215 456.193 -104.976 563.079 207.481 96.8468 307.772 -1132.44 PRESSAVG: 1473000 589.481 72.6014 122.612 72.6014 475.044 56.9576 116.559 52.366 -1117.46 GPRESSAVG: 1473000 600.447 75.4542 123.192 65.5229 474.05 55.9888 113.2 60.7294 -1108.71 TIMING: 1473000 CPU: 34268.6, 0.0232177/step Wall: 34268.6, 0.0232177/step, 29.1963 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1473000 6386.7444 12291.4311 5044.5137 237.7581 -113270.4108 1160.0085 1.0456 0.0000 34977.7800 -53171.1295 306.4536 -88148.9095 -52987.8779 307.9983 -12212.7300 -10.7309 455494.9745 -17.6458 -11.4057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1473000 WRITING COORDINATES TO DCD FILE AT STEP 1473000 WRITING COORDINATES TO RESTART FILE AT STEP 1473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1473000 FINISHED WRITING RESTART VELOCITIES SMD 1473100 -20.4381 -8.00597 -7.38027 0 0 -137.064 PRESSURE: 1473100 -11058.7 -215.388 115.755 -215.388 -12260.6 -61.9616 106.412 -70.1 -13203.6 GPRESSURE: 1473100 1346.08 -155.768 107.6 -98.6307 431.499 -36.8542 31.9974 -83.2852 -719.673 PRESSAVG: 1473100 747.134 -23.0618 100.684 -23.0618 482.882 3.53282 91.9059 -6.89787 -1247.54 GPRESSAVG: 1473100 742.157 -26.5087 99.6244 -15.7679 484.195 5.74359 90.9657 -19.0419 -1253.03 ENERGY: 1473100 6348.9746 12287.0809 5043.8237 267.6850 -113647.4857 1382.3587 1.2484 0.0000 35159.1462 -53157.1682 308.0426 -88316.3144 -52975.7862 308.0097 -12174.2774 352.6345 455517.3580 -5.8426 -8.8929 SMD 1473200 -20.5613 -7.84822 -7.64644 0 0 -118.64 PRESSURE: 1473200 -11599.4 -167.79 266.59 -167.79 -12362.5 145.586 268.86 146.377 -13181.5 GPRESSURE: 1473200 706.011 -27.0453 249.003 138.79 423.003 4.14036 194.611 130.876 -941.689 PRESSAVG: 1473200 711.709 1.89608 138.21 1.89608 407.009 45.3511 134.071 41.6947 -1088.42 GPRESSAVG: 1473200 711.858 13.5115 137.234 -6.11878 403.679 46.001 136.12 40.5541 -1094.36 ENERGY: 1473200 6346.4622 12082.8443 5009.6813 233.7814 -113235.1933 1084.4794 0.9106 0.0000 35361.6966 -53115.3375 309.8172 -88477.0340 -52922.6829 308.6220 -12381.0947 62.4417 455535.1689 10.1007 7.0589 SMD 1473300 -20.4069 -7.77439 -8.05806 0 0 -90.1102 PRESSURE: 1473300 -10967.7 47.0091 -99.5095 47.0091 -11714.7 -331.561 -104.549 -337.693 -12984.4 GPRESSURE: 1473300 1298.5 75.2754 -127.115 47.4972 840.71 -204.009 -274.781 -191.756 -606.995 PRESSAVG: 1473300 785.135 53.4279 160.442 53.4279 478.371 63.8058 160.128 59.3142 -1207.76 GPRESSAVG: 1473300 787.68 45.8515 167.204 69.4182 473.291 69.1935 145.793 56.9219 -1207.27 ENERGY: 1473300 6258.9645 12260.1712 5010.0510 247.9891 -113495.2294 1372.9690 1.4111 0.0000 35215.3322 -53128.3413 308.5348 -88343.6735 -52939.5560 308.7941 -11888.9303 510.7375 454712.0559 18.5811 17.9018 SMD 1473400 -20.2542 -7.82473 -8.35224 0 0 -69.7401 PRESSURE: 1473400 -11473.4 181.044 -435.121 181.044 -12132.4 176.607 -448.917 171.374 -12950.3 GPRESSURE: 1473400 692.316 41.5793 -551.005 172.49 432.401 47.2934 -361.646 132.343 -1054.8 PRESSAVG: 1473400 698.074 84.4636 96.0514 84.4636 438.714 28.8533 87.764 25.9004 -1153.94 GPRESSAVG: 1473400 691.53 96.6911 85.2989 64.9934 444.318 26.3034 102.05 28.9616 -1155.2 ENERGY: 1473400 6469.7537 12313.6595 5041.5281 268.0775 -113715.4965 1409.8577 1.2789 0.0000 35076.3355 -53135.0056 307.3170 -88211.3411 -52960.0450 308.2902 -12185.3689 23.3064 455326.0811 -5.7173 -6.4522 SMD 1473500 -20.0628 -7.96125 -8.13296 0 0 -85.0453 PRESSURE: 1473500 -11732.2 415.39 24.8797 415.39 -12328.5 -66.1936 15.4882 -72.476 -13411.3 GPRESSURE: 1473500 276.068 198.645 -143.833 172.087 -318.323 -115.655 -168.33 -132.337 -1620.21 PRESSAVG: 1473500 706.811 185.068 137.357 185.068 469.963 -46.5022 127.327 -51.7863 -1142.2 GPRESSAVG: 1473500 701.961 174.266 148.878 189.404 473.221 -52.0683 118.329 -46.0356 -1138.75 ENERGY: 1473500 6418.4840 12212.7073 5059.6429 249.1086 -113154.6929 961.7357 1.2798 0.0000 35206.2145 -53045.5201 308.4550 -88251.7346 -52861.2691 308.7580 -12490.6719 -554.1550 456794.4280 11.5248 12.1433 SMD 1473600 -20.0125 -8.31016 -8.24574 0 0 -77.2784 PRESSURE: 1473600 -11849 163.316 375.572 163.316 -11994.9 7.17748 377.691 -4.97387 -13298.5 GPRESSURE: 1473600 372.947 72.3617 337.929 65.5512 -71.1975 235.503 219.953 -9.46847 -1430.28 PRESSAVG: 1473600 655.742 174.147 61.8482 174.147 470.538 55.7743 57.1856 46.7098 -1091.88 GPRESSAVG: 1473600 666.033 167.063 54.6299 176.304 465.836 57.1565 57.4804 47.4678 -1089.98 ENERGY: 1473600 6318.8570 12399.3095 5031.0645 229.8730 -113397.8988 958.6981 1.5888 0.0000 35223.1279 -53235.3799 308.6031 -88458.5078 -53045.6370 309.0976 -12380.7924 -376.1775 455688.0287 11.4679 13.9635 SMD 1473700 -20.1652 -8.19542 -7.87766 0 0 -102.922 PRESSURE: 1473700 -11206.6 -17.5548 137.647 -17.5548 -12069.3 228.182 140.022 230.44 -13257.8 GPRESSURE: 1473700 784.211 -49.778 109.422 64.8068 314.632 234.195 231.253 149.459 -1234.11 PRESSAVG: 1473700 679.844 73.5096 199.618 73.5096 452.858 36.5952 201.684 34.2364 -1247.07 GPRESSAVG: 1473700 679.686 79.8569 195.631 75.1189 455.924 26.2186 207.575 41.4723 -1245.07 ENERGY: 1473700 6388.3240 12192.0073 4983.9762 227.9950 -113488.5271 1201.3157 1.9247 0.0000 35233.2766 -53259.7077 308.6921 -88492.9843 -53074.1363 308.3151 -12177.8661 -45.0904 454928.1442 -38.1239 -36.4862 SMD 1473800 -20.504 -7.77342 -7.19324 0 0 -150.544 PRESSURE: 1473800 -11550.5 211.389 98.205 211.389 -11861.6 -61.0922 96.824 -52.5901 -13477.1 GPRESSURE: 1473800 773.499 4.71471 163.886 77.9578 485.744 138.34 156.233 -121.532 -1328.6 PRESSAVG: 1473800 674.901 82.468 141.572 82.468 505.747 99.8272 146.176 105.91 -1216.6 GPRESSAVG: 1473800 678.303 91.8855 150.934 88.5895 507.62 111.914 154.868 98.7837 -1220.14 ENERGY: 1473800 6332.7845 12294.0639 4995.4540 245.3754 -113635.4670 1238.7381 2.4854 0.0000 35275.5262 -53251.0396 309.0622 -88526.5658 -53067.0601 308.8077 -12296.4108 -23.1204 455177.5787 -11.9837 -11.4066 SMD 1473900 -21.1509 -7.57395 -7.5523 0 0 -125.667 PRESSURE: 1473900 -11790.4 7.31347 61.861 7.31347 -12206.7 -109.22 55.4223 -112.485 -13567.8 GPRESSURE: 1473900 606.764 -4.42265 -85.4251 -91.494 153.251 -160.296 119.587 -304.035 -1578.49 PRESSAVG: 1473900 769.858 100.114 143.924 100.114 391.952 -121.914 138.932 -119.939 -1224.02 GPRESSAVG: 1473900 766.393 86.3949 146.454 99.5311 387.593 -121.936 134.116 -119.243 -1216.7 ENERGY: 1473900 6306.9416 12237.7080 4973.6679 253.3889 -113136.3703 908.3339 1.6480 0.0000 35175.8895 -53278.7925 308.1893 -88454.6820 -53094.3467 309.0982 -12521.6205 -272.8262 455426.4196 -20.7370 -20.9045 SMD 1474000 -20.9441 -7.83527 -8.06841 0 0 -89.8774 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1474000 -11457.7 250.393 367.334 250.393 -11733.4 -128.785 352.733 -122.645 -13483.7 GPRESSURE: 1474000 896.032 258.313 249.382 137.932 626.201 -48.8682 297.067 -172.882 -1148.83 PRESSAVG: 1474000 722.873 85.4014 112.81 85.4014 446.983 10.5233 98.0423 8.94899 -1214.56 GPRESSAVG: 1474000 722.431 79.8768 104.881 76.8093 444.788 18.3377 95.9113 3.40936 -1219.03 TIMING: 1474000 CPU: 34291.9, 0.0232933/step Wall: 34291.9, 0.0232933/step, 29.2849 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1474000 6382.4215 12162.3274 5010.8431 264.9435 -113460.1890 1215.9534 2.4849 0.0000 35132.3293 -53288.8858 307.8076 -88421.2151 -53100.9821 308.2399 -12224.9385 124.4685 455243.0413 -14.9021 -17.2718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1474000 WRITING COORDINATES TO DCD FILE AT STEP 1474000 WRITING COORDINATES TO RESTART FILE AT STEP 1474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1474000 FINISHED WRITING RESTART VELOCITIES SMD 1474100 -20.7404 -7.88092 -8.21694 0 0 -79.627 PRESSURE: 1474100 -11493.9 -10.7929 270.881 -10.7929 -11858.8 -329.843 265.939 -327.098 -13486.3 GPRESSURE: 1474100 661.619 15.5991 92.5288 87.3536 469.64 -207.306 101.968 -276.636 -1094.94 PRESSAVG: 1474100 724.19 77.9629 213.268 77.9629 452.41 4.02288 205.521 7.83978 -1130.84 GPRESSAVG: 1474100 717.909 90.771 219.418 84.3279 452.917 -2.08737 202.39 10.0732 -1129.69 ENERGY: 1474100 6314.9423 12256.2752 5021.1560 246.0134 -113414.5080 1219.1481 1.5138 0.0000 35090.8451 -53264.6141 307.4442 -88355.4592 -53076.7020 307.7598 -12279.6484 12.1072 455974.0558 15.2515 13.7131 SMD 1474200 -20.8388 -7.56875 -8.61356 0 0 -52.1399 PRESSURE: 1474200 -10853.2 -43.9033 379.384 -43.9033 -11797.7 -142.7 382.036 -145.123 -13212.9 GPRESSURE: 1474200 1080.96 -76.0855 322.21 -31.7393 673.844 -125.894 141.769 -204.091 -881.434 PRESSAVG: 1474200 741.549 -32.9534 119.917 -32.9534 375.697 -9.65924 118.942 -7.28937 -1116.02 GPRESSAVG: 1474200 751.291 -43.7587 117.365 -40.3563 370.534 -11.5261 122.968 -2.29967 -1123.68 ENERGY: 1474200 6316.2101 12026.5244 5032.7277 231.8974 -113616.4896 1371.9522 0.7073 0.0000 35301.5769 -53334.8935 309.2905 -88636.4704 -53155.1873 308.4946 -11954.6185 291.1236 454826.5439 0.4101 -0.6179 SMD 1474300 -20.1554 -7.86402 -8.53426 0 0 -57.7187 PRESSURE: 1474300 -10830.5 -70.7463 252.692 -70.7463 -11376.6 125.777 244.783 116.807 -13444.5 GPRESSURE: 1474300 1095.77 93.4366 77.6722 -5.9924 514.983 89.528 209.615 9.21362 -1290.13 PRESSAVG: 1474300 755.878 84.9832 130.048 84.9832 532.622 15.294 125.96 7.89689 -1291.05 GPRESSAVG: 1474300 751.834 83.3508 118.195 90.0053 537.676 3.87741 131.366 1.85019 -1288.03 ENERGY: 1474300 6299.9665 12269.6881 5053.6642 259.5790 -113577.2421 1221.5038 1.3547 0.0000 35190.2528 -53281.2328 308.3151 -88471.4856 -53090.9040 308.5603 -11883.8633 106.8740 455775.6551 -0.8494 0.4934 SMD 1474400 -19.4153 -7.19178 -7.94977 0 0 -98.3982 PRESSURE: 1474400 -11420.6 -421.02 546.397 -421.02 -11315.1 -40.1769 540.739 -50.4571 -13168.4 GPRESSURE: 1474400 507.135 -415.674 233.493 -390.238 455.74 -83.1849 113.384 -36.6202 -1217.21 PRESSAVG: 1474400 674.427 3.33645 -10.6095 3.33645 556.131 -23.5084 -18.6049 -32.7415 -1272.46 GPRESSAVG: 1474400 672.693 13.723 7.48277 7.1964 553.152 -15.4305 -35.1305 -35.9679 -1271.59 ENERGY: 1474400 6342.9555 12260.2466 5038.2280 236.7222 -113619.1267 1313.7374 1.1177 0.0000 35158.7689 -53267.3502 308.0393 -88426.1191 -53076.3509 308.7693 -11968.0231 -84.7796 455656.1485 -13.9685 -15.2490 SMD 1474500 -19.2503 -7.82572 -8.21659 0 0 -79.9292 PRESSURE: 1474500 -11297.7 23.6247 178.526 23.6247 -11950.8 98.9963 173.64 94.7884 -12870.9 GPRESSURE: 1474500 620.266 66.3316 233.085 -75.1765 28.6357 -68.8681 -33.3526 146.163 -927.745 PRESSAVG: 1474500 850.439 -2.261 173.401 -2.261 420.444 -26.0425 168.721 -31.9918 -1226.62 GPRESSAVG: 1474500 852.661 -12.3452 163.958 -10.7583 426.546 -26.7428 181.456 -20.1904 -1232.04 ENERGY: 1474500 6338.5082 12239.4730 5069.3549 233.6852 -113453.8261 1137.0269 0.8416 0.0000 35133.4363 -53301.5001 307.8173 -88434.9364 -53116.9471 307.6795 -12039.7922 -92.9478 456005.0824 14.7560 15.7223 SMD 1474600 -19.8202 -8.18124 -8.10859 0 0 -87.5022 PRESSURE: 1474600 -11505.2 -141.451 -57.5391 -141.451 -11656.8 -26.781 -57.8067 -29.4781 -13090.1 GPRESSURE: 1474600 594.98 -32.7685 -70.8381 31.0188 244.586 -290.863 -162.755 -145.359 -1010.95 PRESSAVG: 1474600 626.317 -100.865 71.7577 -100.865 421.988 -72.6176 69.664 -78.1785 -1041.61 GPRESSAVG: 1474600 640.69 -101.764 68.9759 -96.3704 419.466 -75.5346 77.0258 -78.2488 -1038.76 ENERGY: 1474600 6301.7065 12222.9572 5053.2003 251.7878 -113285.3213 1099.2532 0.3580 0.0000 34989.1754 -53366.8829 306.5534 -88356.0583 -53179.0507 308.0308 -12084.0282 -57.1288 456054.1709 2.2317 7.1321 SMD 1474700 -20.5085 -8.1322 -7.97942 0 0 -96.5469 PRESSURE: 1474700 -11359.8 -189.676 -242.178 -189.676 -11583.7 97.5013 -241.773 101.717 -13312.6 GPRESSURE: 1474700 935.744 -11.4177 -126.238 -13.8204 354.627 257.275 -347.121 51.4316 -1202.87 PRESSAVG: 1474700 732.747 -14.6716 -4.52182 -14.6716 471.18 52.5908 -3.0704 52.7233 -1171.72 GPRESSAVG: 1474700 724.177 1.4114 4.0527 -21.203 475.615 51.791 -3.8862 44.5233 -1159.84 ENERGY: 1474700 6390.1521 12274.6005 4968.5452 262.2524 -113772.6391 1164.8189 0.5856 0.0000 35308.7712 -53402.9131 309.3535 -88711.6843 -53220.4821 308.4276 -12085.3483 29.1661 455304.0088 10.7356 13.3168 SMD 1474800 -20.699 -7.7441 -8.01482 0 0 -94.1565 PRESSURE: 1474800 -11748.8 171.322 292.812 171.322 -11596.8 124.503 283.295 124.58 -13921.5 GPRESSURE: 1474800 873.637 241.118 73.7025 157.274 532.883 138.878 72.1184 141.255 -1525.08 PRESSAVG: 1474800 711.972 -2.61165 29.6746 -2.61165 450.081 19.9664 25.9157 22.0364 -1099.73 GPRESSAVG: 1474800 710.684 -6.57151 28.106 4.47491 449.276 25.7544 23.0143 29.4536 -1104.55 ENERGY: 1474800 6447.9385 12211.1522 5042.9925 252.8538 -113542.3203 1137.5113 1.6894 0.0000 35001.7850 -53446.3978 306.6639 -88448.1827 -53259.0949 308.9112 -12422.3500 -39.5214 455478.3137 20.7739 18.4714 SMD 1474900 -20.5198 -7.12945 -8.40196 0 0 -67.3281 PRESSURE: 1474900 -11639.9 -38.033 295.46 -38.033 -11619.9 132.695 264.676 130.21 -13155.3 GPRESSURE: 1474900 1000.12 -61.0086 85.7832 133.59 642.661 -19.121 -12.3363 23.2109 -1059.04 PRESSAVG: 1474900 746.733 22.2263 149.079 22.2263 525.002 -14.8254 128.05 -13.8759 -1257.84 GPRESSAVG: 1474900 742.741 14.7341 153.974 17.3545 521.898 -14.5852 120.84 -20.1366 -1259.36 ENERGY: 1474900 6465.1481 12316.0830 5081.2668 247.1689 -113711.5690 1353.4722 3.2700 0.0000 34857.6458 -53387.5142 305.4010 -88245.1600 -53205.6739 308.4262 -12138.3845 194.5803 455121.5937 4.6318 1.7609 SMD 1475000 -20.644 -7.66748 -8.3152 0 0 -73.4251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1475000 -11565.3 138.853 324.908 138.853 -12085.5 -0.873553 294.836 3.07275 -13094.4 GPRESSURE: 1475000 820.752 121.72 39.0785 285.63 95.3842 89.7051 216.968 36.9048 -1129.47 PRESSAVG: 1475000 760.602 -56.2924 159.159 -56.2924 463.302 -0.990347 127.723 -0.746774 -1220.37 GPRESSAVG: 1475000 749.963 -48.8196 149.677 -52.1738 472.555 -3.54692 130.496 5.77485 -1220.59 TIMING: 1475000 CPU: 34315.2, 0.0232848/step Wall: 34315.2, 0.0232848/step, 29.2676 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1475000 6387.5947 12340.8901 5079.8853 229.5167 -113619.1441 1159.5950 2.5653 0.0000 35026.7833 -53392.3137 306.8829 -88419.0970 -53206.1865 308.4872 -12248.3727 -71.1109 455256.7040 1.1793 0.6435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1475000 WRITING COORDINATES TO DCD FILE AT STEP 1475000 WRITING COORDINATES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART VELOCITIES SMD 1475100 -20.4908 -7.66767 -7.94282 0 0 -99.3674 PRESSURE: 1475100 -11809.2 -349.139 167.168 -349.139 -11525.7 -444.389 150.922 -442.437 -13335.4 GPRESSURE: 1475100 673.111 -146.013 148.527 -125.919 415.451 -301.03 163.104 -373.099 -1280.96 PRESSAVG: 1475100 646.797 14.7835 268.309 14.7835 578.612 -72.9942 242.917 -71.3661 -1206.23 GPRESSAVG: 1475100 652.556 13.7938 260.895 20.6975 573.295 -67.347 238.229 -68.0055 -1204.62 ENERGY: 1475100 6240.4987 12281.6768 5047.4520 235.6010 -113924.5517 1245.5402 1.2332 0.0000 35358.4013 -53514.1486 309.7883 -88872.5499 -53326.6821 308.5539 -12223.4332 -64.1327 455031.8160 6.3946 7.0759 SMD 1475200 -20.5643 -7.80346 -7.81854 0 0 -108.072 PRESSURE: 1475200 -11332.1 -339.896 522.138 -339.896 -11741.7 -391.811 511.287 -394.475 -13575.1 GPRESSURE: 1475200 856.934 -181.34 336.897 -27.2866 326.169 -315.912 168.575 -163.695 -1389.44 PRESSAVG: 1475200 688.327 -22.828 134.722 -22.828 538.979 -90.6818 122.821 -89.2211 -1216.85 GPRESSAVG: 1475200 694.266 -12.8337 144.969 -23.2088 535.448 -96.6202 125.452 -91.6501 -1218.31 ENERGY: 1475200 6308.8587 12303.0361 5054.9901 246.6480 -113565.2465 1125.1581 1.7149 0.0000 35181.5990 -53343.2417 308.2393 -88524.8407 -53154.0795 308.7192 -12216.3310 -68.7784 455769.0229 3.4839 3.8000 SMD 1475300 -20.9457 -7.65814 -7.85651 0 0 -105.503 PRESSURE: 1475300 -11869.8 -247.323 301.045 -247.323 -11766.1 -154.04 280.272 -162.693 -14016.7 GPRESSURE: 1475300 540.39 -162.988 53.2565 98.6321 390.7 37.0118 115.405 -21.5519 -1890.95 PRESSAVG: 1475300 650.886 -7.99153 292.687 -7.99153 580.869 -70.5274 275.507 -74.2253 -1154.58 GPRESSAVG: 1475300 651.32 -9.5762 294.239 -21.0121 588.611 -64.6009 274.574 -80.2116 -1160.67 ENERGY: 1475300 6339.3173 12232.8885 5035.4259 255.1133 -113672.1273 1149.7897 1.6252 0.0000 35408.3898 -53249.5776 310.2263 -88657.9674 -53059.4377 309.5368 -12550.8695 -319.9533 455663.9549 25.7248 26.4201 SMD 1475400 -21.1502 -7.17558 -8.22837 0 0 -79.7363 PRESSURE: 1475400 -12034.6 -272.305 256.941 -272.305 -11955.8 146.973 232.209 134.425 -13643.7 GPRESSURE: 1475400 398.157 4.11944 53.9961 -127.87 186.796 -24.6734 16.995 148.609 -1593.27 PRESSAVG: 1475400 607.439 73.6881 108.044 73.6881 618.443 -42.2053 82.9917 -54.2941 -1205.49 GPRESSAVG: 1475400 600.529 63.6837 109.67 80.2461 611.367 -51.6432 83.8685 -56.1253 -1201.65 ENERGY: 1475400 6311.8924 12270.5480 5004.2221 263.1409 -113573.2782 1054.0073 2.3861 0.0000 35386.6416 -53280.4400 310.0357 -88667.0816 -53096.9343 308.7907 -12544.6840 -336.1063 455557.5869 6.7956 3.4146 SMD 1475500 -20.4936 -7.34405 -8.37247 0 0 -69.7937 PRESSURE: 1475500 -11798.9 61.4938 467.784 61.4938 -11227.4 -437.177 444.44 -449.68 -13054.3 GPRESSURE: 1475500 961.137 61.8393 270.834 -31.5138 1019.21 -245.306 198.321 -310.307 -770.145 PRESSAVG: 1475500 639.129 127.026 73.061 127.026 482.567 -59.5626 49.8566 -74.5339 -1040.87 GPRESSAVG: 1475500 642.597 131.136 69.9936 130.635 481.791 -58.7262 51.4219 -69.4428 -1043.08 ENERGY: 1475500 6271.9988 12260.3107 5092.4700 249.9458 -113930.7557 1378.4173 1.9243 0.0000 35444.9548 -53230.7340 310.5466 -88675.6888 -53046.7107 308.9375 -12026.8490 403.4023 454675.6300 26.9430 27.1015 SMD 1475600 -20.6512 -7.4653 -8.16874 0 0 -84.018 PRESSURE: 1475600 -12350.5 508.818 456.732 508.818 -11810.9 -255.952 442.55 -264.543 -13076.3 GPRESSURE: 1475600 231.942 378.712 215.107 269.004 128.104 -70.8577 312.171 -158.899 -1505.4 PRESSAVG: 1475600 583.229 112.028 44.4005 112.028 500.475 -155.936 27.1966 -165.081 -1078.34 GPRESSAVG: 1475600 577.584 102.291 37.6816 107.465 497.255 -148.938 27.8608 -170.849 -1073.21 ENERGY: 1475600 6364.0637 12249.1474 5054.2609 261.0362 -113719.1364 1187.7691 1.3725 0.0000 35316.6150 -53284.8718 309.4222 -88601.4868 -53095.6578 308.8464 -12412.5487 -381.7858 456448.7059 1.7869 0.5428 SMD 1475700 -20.9796 -7.89161 -8.19591 0 0 -82.2001 PRESSURE: 1475700 -11377.2 427.834 -388.279 427.834 -10425.7 15.8124 -398.164 11.6533 -12355.1 GPRESSURE: 1475700 1124.97 216.252 -195.941 238.943 1313.37 -80.3487 -41.4029 -129.387 -609.137 PRESSAVG: 1475700 615.765 48.285 35.0174 48.285 497.775 -145.556 21.5496 -151.195 -1092.71 GPRESSAVG: 1475700 610.145 49.6756 34.5551 44.1323 497.433 -143.025 28.4874 -141.07 -1089.1 ENERGY: 1475700 6200.7676 12255.8321 5122.3214 248.3907 -113596.7924 1252.6228 0.7245 0.0000 35207.2592 -53308.8739 308.4641 -88516.1332 -53126.8081 307.9751 -11385.9992 609.7346 456062.2467 6.9438 6.1598 SMD 1475800 -21.0723 -7.8169 -8.33878 0 0 -72.343 PRESSURE: 1475800 -11642.9 -132.145 154.333 -132.145 -11249.1 13.6794 139.259 10.8476 -13491.6 GPRESSURE: 1475800 1009.71 -86.4062 238.202 -79.4329 684.448 -67.1888 70.3133 -140.388 -1133.16 PRESSAVG: 1475800 659.836 23.275 -24.3712 23.275 610.959 -36.4745 -34.5646 -43.0276 -1297.28 GPRESSAVG: 1475800 677.319 26.4498 -9.40475 29.0443 615.604 -34.0749 -42.2597 -49.5236 -1300.24 ENERGY: 1475800 6337.9194 12305.5797 5046.5194 249.4449 -113642.4881 1422.3987 0.7840 0.0000 35020.7776 -53259.0644 306.8303 -88279.8420 -53072.4873 307.6434 -12127.8865 186.9989 454742.4421 -8.8295 -2.4395 SMD 1475900 -19.9859 -8.0183 -8.31268 0 0 -74.226 PRESSURE: 1475900 -11334.5 21.9725 7.42048 21.9725 -10919.6 -3.27734 -2.31013 -10.6075 -13362.5 GPRESSURE: 1475900 665.986 14.0946 -99.7881 -3.65804 705.602 -10.5537 204.802 -27.2123 -1434.85 PRESSAVG: 1475900 682.129 -25.7753 7.84272 -25.7753 577.708 -48.9706 -4.06091 -53.7586 -1277.29 GPRESSAVG: 1475900 678.694 -26.8751 -1.22049 -18.3868 580.471 -51.7246 -3.04849 -62.6669 -1273.83 ENERGY: 1475900 6257.5028 12261.1405 5045.3802 222.9186 -113480.2539 1213.3745 0.7704 0.0000 35107.4684 -53371.6984 307.5898 -88479.1669 -53187.4429 307.7085 -11872.1756 -21.0889 455289.1424 -5.8164 -4.8883 SMD 1476000 -19.4137 -8.09717 -8.31863 0 0 -73.8817 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1476000 -11875.2 212.786 293.32 212.786 -11384.7 -408.705 284.531 -411.556 -13596.5 GPRESSURE: 1476000 449.938 105.797 321.346 95.3875 654.028 -301.535 258.174 -328.013 -1576.86 PRESSAVG: 1476000 715.758 49.4951 57.5033 49.4951 614.407 -74.7177 47.0049 -79.8152 -1310.6 GPRESSAVG: 1476000 710.439 52.2158 61.19 44.9576 617.19 -77.7249 49.2938 -71.3191 -1314.92 TIMING: 1476000 CPU: 34338.6, 0.0234099/step Wall: 34338.6, 0.0234099/step, 29.4184 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1476000 6381.4380 12361.7637 5075.0399 239.1623 -113667.4671 1327.8694 0.8247 0.0000 35017.7409 -53263.6282 306.8037 -88281.3691 -53089.5287 308.5049 -12285.4534 -157.6297 455285.0326 6.5219 4.2378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1476000 WRITING COORDINATES TO DCD FILE AT STEP 1476000 WRITING COORDINATES TO RESTART FILE AT STEP 1476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1476000 FINISHED WRITING RESTART VELOCITIES SMD 1476100 -18.979 -8.8306 -8.25205 0 0 -78.5771 PRESSURE: 1476100 -11589 50.6487 453.373 50.6487 -11401.5 53.2731 447.072 46.3604 -12958.9 GPRESSURE: 1476100 1121.3 111.68 340.259 -85.7449 1133.1 -7.79965 322.916 11.7296 -802.391 PRESSAVG: 1476100 589.105 107.042 167.814 107.042 545.462 60.3919 160.534 56.4429 -1132.71 GPRESSAVG: 1476100 608.473 98.2897 161.051 109.345 545.73 52.0201 156.259 60.1801 -1128.63 ENERGY: 1476100 6330.3675 12235.1402 5031.8547 251.9400 -113695.5520 1364.6302 1.5006 0.0000 35220.9858 -53259.1328 308.5844 -88480.1187 -53077.1995 308.1199 -11983.1279 484.0022 454629.5545 0.6188 8.5245 SMD 1476200 -19.1133 -8.06629 -8.98199 0 0 -27.9311 PRESSURE: 1476200 -11876.2 299.809 211.696 299.809 -12154.3 -213.603 199.8 -218.602 -13321.8 GPRESSURE: 1476200 322.726 202.808 25.7441 160.778 156.297 -30.7174 156.703 -14.3469 -1434.92 PRESSAVG: 1476200 632.691 165.649 98.0831 165.649 552.806 -6.15991 85.6777 -11.7302 -1197.9 GPRESSAVG: 1476200 617.41 172.804 101.231 163.908 550.468 -2.5887 90.2903 -18.4375 -1202.95 ENERGY: 1476200 6319.0279 12325.0191 5000.6554 250.3060 -113343.8059 1059.2730 0.9248 0.0000 35121.0011 -53267.5986 307.7084 -88388.5997 -53082.6321 308.4184 -12450.7381 -318.6320 454858.3268 -4.1327 -11.6893 LDB: ============= START OF LOAD BALANCING ============== 34387.7 LDB: ============== END OF LOAD BALANCING =============== 34387.7 SMD 1476300 -19.2874 -7.9439 -8.64194 0 0 -51.627 PRESSURE: 1476300 -11845.1 387.683 311.515 387.683 -11986.5 -93.4674 306.832 -97.3438 -13307.2 GPRESSURE: 1476300 765.742 258.676 314.904 329.736 396.107 -180.938 364.544 -88.0507 -1178.09 PRESSAVG: 1476300 711.128 128.746 143.152 128.746 555.742 -39.8163 132.66 -43.4419 -1165.25 GPRESSAVG: 1476300 708.766 118.281 132.762 127.569 553.748 -35.4449 139.388 -36.6508 -1168 ENERGY: 1476300 6320.7750 12369.6224 5061.2419 236.9937 -113476.1153 1150.3893 1.6493 0.0000 35121.2532 -53214.1905 307.7106 -88335.4437 -53027.3258 308.4417 -12379.5667 -5.4123 456092.8997 33.8737 31.5052 LDB: ============= START OF LOAD BALANCING ============== 34390 LDB: TIME 34390 LOAD: AVG 1.53895 MAX 1.59046 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25613 LDB: TIME 34390 LOAD: AVG 1.53895 MAX 1.59046 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25613 LDB: ============== END OF LOAD BALANCING =============== 34390 SMD 1476400 -20.69 -7.63503 -8.68154 0 0 -48.945 PRESSURE: 1476400 -11855.6 136.458 364.938 136.458 -11805 63.1376 355.789 60.5961 -13585.3 GPRESSURE: 1476400 617.194 127.52 266.289 120.303 449.059 21.9916 360.887 -124.393 -1270.98 PRESSAVG: 1476400 692.1 110.221 103.358 110.221 452.048 26.2877 95.1163 22.5996 -1151.79 GPRESSAVG: 1476400 695.37 119.89 118.198 116.051 451.976 10.2285 71.81 15.9664 -1148.24 ENERGY: 1476400 6350.5685 12318.5009 5102.5923 251.3288 -113335.1926 1011.9897 2.0995 0.0000 35017.1537 -53280.9592 306.7985 -88298.1130 -53097.2580 308.0136 -12415.2983 -68.2439 455660.5605 -2.5471 -0.2995 SMD 1476500 -20.9543 -7.8667 -7.90686 0 0 -102.838 PRESSURE: 1476500 -11645.3 108.446 112.983 108.446 -11459.2 -190.827 97.1103 -190.696 -13080.1 GPRESSURE: 1476500 698.688 194.879 107.606 -8.59237 505.812 -217.086 -55.0447 -231.53 -860.425 PRESSAVG: 1476500 606.978 82.9182 111.4 82.9182 481.211 -104.001 96.6702 -106.112 -1052.36 GPRESSAVG: 1476500 600.557 85.1009 112.341 77.6411 479.555 -96.4281 108.871 -106.281 -1058.41 ENERGY: 1476500 6357.0927 12138.2623 5102.3915 238.0990 -113486.7147 1111.7468 1.4621 0.0000 35272.2363 -53265.4240 309.0334 -88537.6603 -53073.4849 308.0945 -12061.5179 114.6917 455214.7167 11.9423 7.2334 SMD 1476600 -20.9901 -8.01737 -7.72978 0 0 -115.211 PRESSURE: 1476600 -11722.8 2.60852 287.237 2.60852 -11221.4 145.673 277.419 143.41 -13452 GPRESSURE: 1476600 643.861 10.2992 130.144 207.203 697.571 283.417 65.1563 77.8257 -1094.4 PRESSAVG: 1476600 640.942 63.7435 76.3954 63.7435 543.535 58.3974 64.5213 57.1734 -1204.39 GPRESSAVG: 1476600 638.988 65.4671 78.1969 64.1949 546.626 69.7864 65.1824 52.5914 -1195.91 ENERGY: 1476600 6350.8558 12383.5705 5016.6499 257.8906 -113532.5777 1227.6060 1.5315 0.0000 35075.8431 -53218.6303 307.3127 -88294.4734 -53039.4212 308.5978 -12132.0531 82.3454 454761.9138 -6.6361 -3.4316 SMD 1476700 -21.0873 -7.63971 -7.83223 0 0 -108.163 PRESSURE: 1476700 -11194.7 126.848 45.3648 126.848 -11446.9 128.865 40.2353 123.497 -13615.7 GPRESSURE: 1476700 1045.88 155.74 -48.8672 4.22297 562.286 202.098 -207.501 47.0233 -1351.09 PRESSAVG: 1476700 701.517 89.6057 115.998 89.6057 571.067 18.2939 105.533 16.2717 -1306.9 GPRESSAVG: 1476700 703.865 89.348 116.982 86.2966 565.607 14.6345 100.204 20.4228 -1305.11 ENERGY: 1476700 6353.7329 12291.8049 4994.3960 240.6524 -113467.0988 1281.5546 1.7155 0.0000 35073.9291 -53229.3134 307.2960 -88303.2425 -53045.8287 308.0169 -12085.7652 85.6916 454995.6901 -11.4380 -11.8796 SMD 1476800 -21.089 -7.54634 -7.75858 0 0 -113.349 PRESSURE: 1476800 -11203.3 22.4654 215.836 22.4654 -10764 -163.018 207.638 -158.516 -12569.6 GPRESSURE: 1476800 939.121 -210.09 69.0304 -26.5623 970.699 61.536 71.0405 -114.881 -968.745 PRESSAVG: 1476800 670.638 83.4666 -12.5262 83.4666 614.712 33.4085 -15.5859 33.3484 -1224.5 GPRESSAVG: 1476800 667.955 81.5468 -15.9223 79.9074 618.407 21.8549 -12.9119 40.5901 -1234.48 ENERGY: 1476800 6317.2880 12316.2947 5057.6876 260.4578 -113595.9227 1223.2523 0.3222 0.0000 35197.5388 -53223.0814 308.3789 -88420.6202 -53035.3023 308.6359 -11512.3063 313.6917 455285.9637 20.2829 17.2948 SMD 1476900 -21.1353 -7.72458 -8.45735 0 0 -64.8693 PRESSURE: 1476900 -11553.1 145.569 74.4624 145.569 -11985.7 -22.5235 69.9579 -19.4941 -13388.5 GPRESSURE: 1476900 498.286 373.809 116.026 314.578 291.503 -25.1136 -88.2425 -44.9289 -1199.14 PRESSAVG: 1476900 674.42 17.3293 38.7482 17.3293 573.81 -69.1334 30.8585 -61.5762 -1353.82 GPRESSAVG: 1476900 677.759 16.7961 38.4324 21.8504 573.074 -54.8562 32.5042 -65.0687 -1349.46 ENERGY: 1476900 6352.7224 12344.1335 5007.9583 237.8775 -113652.7380 1232.5628 0.1494 0.0000 35120.2821 -53357.0522 307.7021 -88477.3342 -53172.1553 308.7060 -12309.0970 -136.4497 455218.3503 -35.1969 -32.8745 SMD 1477000 -21.1149 -7.55044 -8.05448 0 0 -92.9296 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1477000 -11432.1 -547.74 -94.6884 -547.74 -11774.9 -159.936 -106.084 -155.017 -13245.1 GPRESSURE: 1477000 589.846 -368.655 -126.252 3.88055 455.364 137.71 -263.114 -81.8491 -1067.97 PRESSAVG: 1477000 714.718 8.86544 -13.0219 8.86544 502.828 -47.3875 -23.5095 -44.3406 -1294.83 GPRESSAVG: 1477000 712.818 16.9418 -20.1117 13.9276 509.03 -46.4779 -31.917 -38.7722 -1292.11 TIMING: 1477000 CPU: 34362, 0.0233855/step Wall: 34362, 0.0233855/step, 29.3813 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1477000 6316.4284 12252.7471 5002.9881 268.7318 -113476.4722 1202.6879 0.4116 0.0000 35192.9872 -53239.4901 308.3391 -88432.4773 -53055.3274 308.0735 -12150.6773 -7.5861 455515.6848 -25.7607 -23.4207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1477000 WRITING COORDINATES TO DCD FILE AT STEP 1477000 WRITING COORDINATES TO RESTART FILE AT STEP 1477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1477000 FINISHED WRITING RESTART VELOCITIES SMD 1477100 -20.0923 -7.76797 -8.81096 0 0 -40.4397 PRESSURE: 1477100 -11552.3 -386.779 -336.818 -386.779 -11907 -414.002 -348.172 -415.545 -13173.1 GPRESSURE: 1477100 450.707 -120.447 -264.372 -298.93 493.725 -355.818 -171.73 -159.844 -998.023 PRESSAVG: 1477100 732.68 28.6894 15.8524 28.6894 540.712 -80.3887 6.51508 -77.0812 -1118.6 GPRESSAVG: 1477100 731.017 14.2404 24.124 19.7674 544.309 -76.9972 8.67748 -87.2369 -1124.63 ENERGY: 1477100 6303.0868 12317.2260 4981.8994 234.4747 -113218.1472 1019.9094 0.7809 0.0000 35153.6259 -53207.1441 307.9942 -88360.7699 -53020.9989 307.7308 -12210.8119 -17.8636 456980.1960 51.5956 50.2318 SMD 1477200 -19.5229 -7.95698 -8.27595 0 0 -77.6811 PRESSURE: 1477200 -11723.8 -226.199 -279.751 -226.199 -11360.7 -255.129 -298.624 -256.38 -13970.8 GPRESSURE: 1477200 675.973 113.073 -58.9425 -48.5155 747.938 -126.057 -28.4673 -97.811 -1813.11 PRESSAVG: 1477200 713.417 -2.58447 -20.7998 -2.58447 505.714 44.8721 -35.5729 44.6687 -1250.88 GPRESSAVG: 1477200 712.994 9.13762 -22.8472 1.28749 503.831 40.1848 -29.7483 47.7002 -1248.96 ENERGY: 1477200 6381.9809 12432.0524 5001.6584 248.9121 -113394.1588 1164.1032 1.4740 0.0000 34972.7767 -53191.2011 306.4097 -88163.9778 -53009.0156 308.0664 -12351.7507 -129.7341 456099.1311 -10.5837 -10.7115 SMD 1477300 -19.4247 -7.87289 -8.43411 0 0 -66.7615 PRESSURE: 1477300 -10670.3 -213.134 -252.825 -213.134 -10897 112.721 -274.047 106.922 -12935.2 GPRESSURE: 1477300 1432.32 -117.112 -17.1495 -79.1145 1030.02 122.579 -117.505 336.58 -920.518 PRESSAVG: 1477300 725.46 46.6364 -28.0546 46.6364 624.288 0.628062 -51.4651 -2.50983 -1319.47 GPRESSAVG: 1477300 727.884 43.0868 -25.1959 33.4476 621.852 -3.66549 -53.3193 1.22329 -1314.59 ENERGY: 1477300 6263.6809 12438.5282 5006.3456 264.7517 -113504.0265 1319.6687 1.3903 0.0000 35102.3777 -53107.2834 307.5452 -88209.6611 -52919.0494 308.2663 -11500.8477 513.9434 455001.0260 10.0938 11.7156 SMD 1477400 -19.7297 -8.30864 -8.65063 0 0 -51.7874 PRESSURE: 1477400 -11995.3 147.814 -199.082 147.814 -11538 -408.869 -222.284 -408.51 -13874.7 GPRESSURE: 1477400 367.91 18.7513 -57.0737 -96.1847 319.653 -105.14 -82.626 -283.037 -1728.5 PRESSAVG: 1477400 790.637 -40.1722 -11.8392 -40.1722 547.794 -57.1906 -35.8922 -60.0115 -1304.89 GPRESSAVG: 1477400 787.362 -41.8901 -13.2755 -33.6453 541.499 -53.4535 -38.2716 -60.3067 -1299.55 ENERGY: 1477400 6433.5618 12372.2892 5059.1295 247.2896 -113258.7793 1050.1639 1.4710 0.0000 35044.7792 -53050.0952 307.0406 -88094.8744 -52866.5511 308.0262 -12469.3582 -346.9796 455600.5767 11.1805 9.7699 SMD 1477500 -20.1592 -8.5227 -8.57268 0 0 -57.2728 PRESSURE: 1477500 -11662.1 48.96 -409.807 48.96 -11037.6 -645.297 -438.257 -642.57 -13040.7 GPRESSURE: 1477500 603.942 152.884 -209.505 -15.5291 1042.18 -414.581 -198.408 -403.656 -857.704 PRESSAVG: 1477500 710.728 -3.73354 -100.818 -3.73354 589.328 -82.9781 -123.217 -85.7568 -1258.16 GPRESSAVG: 1477500 710.321 5.56964 -101.581 10.8829 593.311 -69.3222 -115.583 -85.5326 -1259.42 ENERGY: 1477500 6418.0964 12249.8876 5107.9482 240.7029 -113442.4403 1143.6469 2.1687 0.0000 35222.6288 -53057.3608 308.5988 -88279.9896 -52882.2737 308.6282 -11913.4463 262.8062 455002.8399 13.9661 14.7379 SMD 1477600 -20.7019 -7.6401 -8.07769 0 0 -91.7338 PRESSURE: 1477600 -11082.2 -148.865 -36.4605 -148.865 -11948.9 -257.018 -65.8924 -246.892 -13640.9 GPRESSURE: 1477600 893.761 6.47338 221.374 -30.7984 376.899 -169.204 70.0658 -89.6343 -1481.57 PRESSAVG: 1477600 688.668 2.23327 -41.177 2.23327 382.765 -128.757 -69.274 -122.828 -1136.35 GPRESSAVG: 1477600 694.217 2.47741 -53.0379 -8.9062 384.876 -148.3 -57.4565 -117.589 -1135.62 ENERGY: 1477600 6445.4836 12209.1766 5093.9856 221.7549 -113315.5711 1117.8862 2.1511 0.0000 35166.2585 -53058.8745 308.1049 -88225.1331 -52876.6030 309.0368 -12224.0334 -70.3046 456118.3506 -21.6395 -18.8433 SMD 1477700 -20.929 -7.32079 -7.98267 0 0 -98.4054 PRESSURE: 1477700 -11576.6 -47.5369 -5.75221 -47.5369 -12228.5 -160.414 -31.2538 -152.624 -13699.8 GPRESSURE: 1477700 823.084 13.4392 -36.5664 25.5003 539.187 -89.2692 51.528 11.2525 -1177.53 PRESSAVG: 1477700 799.986 37.9756 -44.1199 37.9756 403.233 -74.4534 -72.1399 -66.0879 -1186.62 GPRESSAVG: 1477700 806.583 22.4914 -28.2633 35.9681 406.784 -76.1662 -88.2523 -68.1583 -1197.26 ENERGY: 1477700 6438.3959 12318.6018 5050.8103 233.1217 -113784.3596 1439.2319 2.4156 0.0000 35205.2719 -53096.5105 308.4467 -88301.7825 -52916.8763 308.9528 -12501.6349 61.5813 455439.5468 5.5319 5.3675 SMD 1477800 -20.2168 -8.07584 -8.26756 0 0 -78.6808 PRESSURE: 1477800 -11190.7 13.0519 -325.463 13.0519 -11591.9 -228.211 -363.52 -235.484 -13302 GPRESSURE: 1477800 1239.12 105.511 -181.437 153.04 1056.01 -235.134 -453.258 -219.698 -669.666 PRESSAVG: 1477800 760.769 -5.54583 -123.457 -5.54583 435.287 -70.0096 -157.407 -69.5665 -1277.66 GPRESSAVG: 1477800 755.787 1.79589 -127.626 -1.95012 435.685 -61.0002 -148.214 -68.9929 -1269.99 ENERGY: 1477800 6305.3035 12255.5707 5065.2256 259.7634 -113780.0999 1439.0833 3.0746 0.0000 35359.5331 -53092.5458 309.7982 -88452.0789 -52906.1580 309.2352 -12028.2150 541.8225 454953.9650 -27.2015 -26.1727 SMD 1477900 -19.6761 -8.29676 -8.2701 0 0 -78.5735 PRESSURE: 1477900 -11677 -243.641 -25.4934 -243.641 -11706.1 146.899 -61.7987 134.247 -13443 GPRESSURE: 1477900 391.997 -142.87 39.9691 -100.738 527.029 37.0206 -80.3452 -38.0979 -1239.68 PRESSAVG: 1477900 668.903 14.0734 -48.9701 14.0734 405.665 -27.187 -84.1359 -36.3883 -1113.13 GPRESSAVG: 1477900 651.592 19.0487 -48.2107 20.2722 398.531 -25.0374 -98.0551 -47.025 -1118.45 ENERGY: 1477900 6412.9415 12385.1277 5012.2326 242.6329 -113410.6511 1151.5214 3.3554 0.0000 35047.4857 -53155.3539 307.0643 -88202.8396 -52971.6140 309.2248 -12275.3496 -106.8843 455479.2157 -12.8537 -22.7756 SMD 1478000 -19.7443 -8.19405 -7.79507 0 0 -111.648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1478000 -12047.8 -212.303 145.085 -212.303 -12064.9 -189.388 112.309 -201.409 -13618 GPRESSURE: 1478000 349.286 -425.84 284.139 -228.063 249.359 -143.083 181.708 -134.128 -1375.2 PRESSAVG: 1478000 672.658 -59.9511 72.4733 -59.9511 522.781 -30.631 37.9569 -45.1962 -1141.85 GPRESSAVG: 1478000 691.176 -71.3578 76.7173 -64.3403 522.89 -39.7401 50.2777 -47.5487 -1142.84 TIMING: 1478000 CPU: 34385.2, 0.0232369/step Wall: 34385.2, 0.0232369/step, 29.1881 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1478000 6401.5454 12311.9017 5010.0936 276.7335 -113455.5525 1068.1786 2.6073 0.0000 35316.0838 -53068.4085 309.4176 -88384.4924 -52880.8329 309.4556 -12576.9084 -258.8500 455819.8532 17.8629 23.7416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1478000 WRITING COORDINATES TO DCD FILE AT STEP 1478000 WRITING COORDINATES TO RESTART FILE AT STEP 1478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1478000 FINISHED WRITING RESTART VELOCITIES SMD 1478100 -19.8413 -8.41157 -7.71547 0 0 -117.248 PRESSURE: 1478100 -11143.2 -562.61 262.155 -562.61 -11477.1 -120.271 225.862 -124.284 -13516.3 GPRESSURE: 1478100 720.47 -267.693 103.177 -217.845 757.783 -10.0335 210.945 10.5451 -1382.52 PRESSAVG: 1478100 709.658 -17.6838 71.1094 -17.6838 470.301 -6.89048 35.0535 -14.943 -1130.82 GPRESSAVG: 1478100 710.218 -14.3369 71.9698 -21.384 472.978 -1.67589 30.4442 1.28145 -1132.79 ENERGY: 1478100 6405.3579 12227.5301 5035.7532 255.1894 -113238.2215 1142.4943 2.9141 0.0000 35081.5287 -53087.4537 307.3625 -88168.9824 -52902.3739 309.0354 -12045.5003 31.9126 455937.9097 16.3815 16.8020 SMD 1478200 -19.7627 -8.39569 -8.03999 0 0 -94.7704 PRESSURE: 1478200 -10554.8 155.467 -31.0321 155.467 -11056.4 -90.8321 -81.2125 -96.0976 -12631.2 GPRESSURE: 1478200 1519.04 92.6472 -134.844 217.381 1019.5 -17.4183 119.01 -51.8124 -609.888 PRESSAVG: 1478200 731.545 -10.0791 95.4652 -10.0791 559.46 50.3284 53.372 45.6847 -1246.95 GPRESSAVG: 1478200 716.45 -2.04141 88.5869 -0.23824 567.641 51.0457 55.8382 32.5397 -1249.08 ENERGY: 1478200 6425.8455 12275.8363 5009.5521 244.6037 -113397.6101 1317.1736 4.9992 0.0000 35060.6413 -53058.9585 307.1795 -88119.5998 -52875.9635 308.6122 -11414.1344 642.8851 454784.7476 14.6848 11.6702 SMD 1478300 -19.7732 -8.40826 -8.5266 0 0 -61.0305 PRESSURE: 1478300 -11732.4 -83.3767 -139.189 -83.3767 -11801.6 -107.175 -174.6 -115.96 -13211.7 GPRESSURE: 1478300 549.283 -40.7576 31.0142 -177.241 418.504 -113.504 -122.693 -173.433 -1150.97 PRESSAVG: 1478300 720.057 -57.0218 91.3828 -57.0218 497.645 45.135 47.1355 41.3411 -1164.75 GPRESSAVG: 1478300 737.564 -69.3507 86.0216 -55.8001 489.029 41.8175 47.0666 55.9647 -1162.61 ENERGY: 1478300 6438.5460 12349.3249 5098.0833 257.7143 -113565.8613 1254.1792 3.2499 0.0000 35113.5334 -53051.2303 307.6429 -88164.7637 -52864.6891 308.5975 -12248.5520 -61.0601 455055.3323 17.6511 21.3267 SMD 1478400 -20.3353 -7.99339 -8.96156 0 0 -30.8795 PRESSURE: 1478400 -11727.5 -24.0067 29.8348 -24.0067 -12134 178.096 -7.35281 164.698 -13174.2 GPRESSURE: 1478400 305.494 -18.4713 38.8169 -133.227 62.5625 132.614 158.056 88.1993 -1173.37 PRESSAVG: 1478400 700.692 37.1187 27.5429 37.1187 461.144 -6.33578 -12.6046 -17.9998 -1223.85 GPRESSAVG: 1478400 699.428 38.7971 34.4583 28.509 471.71 -1.07014 -20.7615 -38.1737 -1224.6 ENERGY: 1478400 6328.3123 12182.2715 5049.4994 223.5897 -113239.0783 1000.0275 3.7947 0.0000 35374.3577 -53077.2255 309.9281 -88451.5832 -52887.5013 308.7739 -12345.2290 -268.4366 456428.8859 -20.6714 -17.8191 SMD 1478500 -20.8046 -7.78685 -8.41253 0 0 -69.0947 PRESSURE: 1478500 -11744.5 -26.1882 44.5568 -26.1882 -11512.6 58.0197 23.6371 39.7188 -13558 GPRESSURE: 1478500 361.935 -30.9099 154.223 20.1181 395.948 -66.7004 196.235 -126.667 -1224.55 PRESSAVG: 1478500 663.029 43.8817 63.9304 43.8817 517.701 47.4969 34.1009 30.6673 -1204.84 GPRESSAVG: 1478500 655.021 40.3 56.9917 36.5804 510.053 32.7596 42.6259 45.0017 -1195.23 ENERGY: 1478500 6425.0656 12211.0555 5091.8773 245.4001 -113585.2223 1222.2716 2.3669 0.0000 35229.9951 -53157.1901 308.6633 -88387.1852 -52977.7442 308.7576 -12271.7235 -155.5551 456351.7711 -8.0353 -10.0525 SMD 1478600 -21.0072 -7.66804 -8.27337 0 0 -78.8332 PRESSURE: 1478600 -11361.4 -15.9451 95.3206 -15.9451 -11861 257.076 87.8314 236.113 -13634.3 GPRESSURE: 1478600 829.395 30.3609 82.2584 83.9954 518.649 -29.0505 -49.4525 -193.925 -1167.37 PRESSAVG: 1478600 719.272 8.14587 82.3842 8.14587 418.238 38.8072 66.1549 19.4003 -1232.48 GPRESSAVG: 1478600 725.663 17.8139 79.7512 9.90469 423.621 48.5892 60.4585 13.8909 -1243.06 ENERGY: 1478600 6325.5061 12273.9244 5045.4839 243.2840 -113586.8876 1205.4296 1.8650 0.0000 35280.0452 -53211.3493 309.1018 -88491.3945 -53028.0267 309.3218 -12285.5368 60.2238 456214.5201 -31.6564 -31.2592 SMD 1478700 -20.6342 -8.16339 -8.27932 0 0 -78.4892 PRESSURE: 1478700 -11625.6 108.396 -195.055 108.396 -12046.8 169.691 -209.702 150.675 -13838.7 GPRESSURE: 1478700 405.887 97.3524 -167.765 236.995 365.669 29.8177 -230.838 76.8605 -1648.68 PRESSAVG: 1478700 814.404 -18.4068 105.006 -18.4068 502.105 38.5638 95.5661 19.4801 -1206.47 GPRESSAVG: 1478700 808.647 -14.0423 111.017 -22.5144 504.421 45.7864 97.2655 18.1953 -1205.95 ENERGY: 1478700 6405.3019 12272.5589 5081.4432 269.8615 -113380.5303 1203.4598 2.0654 0.0000 34901.0801 -53244.7594 305.7816 -88145.8395 -53058.2046 308.3998 -12503.7204 -292.3751 456606.2489 36.6790 35.7058 SMD 1478800 -20.6881 -8.15215 -7.98275 0 0 -99.1638 PRESSURE: 1478800 -11248.8 -431.437 -176.33 -431.437 -11614.1 -264.947 -203.564 -277.16 -12462 GPRESSURE: 1478800 1035.97 -165.542 85.7129 -315.163 940.177 -260.732 -262.279 -145.151 -222.063 PRESSAVG: 1478800 630.348 -94.956 18.0786 -94.956 518.441 22.8457 -3.03835 8.94967 -1171.67 GPRESSAVG: 1478800 627.663 -98.8496 12.6289 -91.424 515.143 21.2481 -8.6397 19.5492 -1165.41 ENERGY: 1478800 6299.0130 12205.9430 5093.7033 241.4480 -113810.1571 1505.8692 3.4990 0.0000 35232.8287 -53227.8528 308.6881 -88460.6815 -53047.1651 308.9672 -11774.9576 584.6964 454814.3150 -7.6278 -7.5356 SMD 1478900 -20.2899 -7.84327 -8.14436 0 0 -88.0052 PRESSURE: 1478900 -11426.8 -290.843 140.645 -290.843 -11853.3 -223.369 113.844 -237.831 -13499.8 GPRESSURE: 1478900 649.304 -175.236 271.338 78.2898 405.332 -162.238 277.236 -213.472 -1014.6 PRESSAVG: 1478900 770.164 -36.7288 17.8678 -36.7288 307.186 39.39 -9.41978 27.3081 -1135.44 GPRESSAVG: 1478900 771.722 -51.6457 21.0638 -26.5485 306.902 45.7503 1.23739 16.6036 -1127.79 ENERGY: 1478900 6389.5010 12253.9235 5081.7462 243.2273 -113586.0869 1221.2362 4.6918 0.0000 35205.5062 -53186.2547 308.4488 -88391.7609 -53001.1834 308.5068 -12259.9569 13.3459 455980.5146 -19.3630 -16.3893 SMD 1479000 -19.8445 -7.72768 -8.59314 0 0 -56.8936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1479000 -11520.9 26.7149 -35.6563 26.7149 -11417.5 -201.899 -56.3163 -213.689 -13498.9 GPRESSURE: 1479000 672.108 41.4663 -41.0446 66.3557 692.779 -130.336 -158.423 -71.433 -1364.38 PRESSAVG: 1479000 817.911 -173.6 121.473 -173.6 542.053 -108.904 96.2052 -122.716 -1226.73 GPRESSAVG: 1479000 823.702 -163.638 116.944 -180.477 526.285 -121.601 99.5741 -122.659 -1235 TIMING: 1479000 CPU: 34408.7, 0.0234364/step Wall: 34408.7, 0.0234364/step, 29.4322 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1479000 6425.4204 12250.3063 5075.5932 254.0013 -113471.3367 1191.0465 2.5294 0.0000 35087.6264 -53184.8131 307.4160 -88272.4395 -53005.8229 308.7306 -12145.8012 0.1693 455854.1583 44.4117 38.3295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1479000 WRITING COORDINATES TO DCD FILE AT STEP 1479000 WRITING COORDINATES TO RESTART FILE AT STEP 1479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1479000 FINISHED WRITING RESTART VELOCITIES SMD 1479100 -19.5284 -8.08296 -8.29486 0 0 -77.6872 PRESSURE: 1479100 -11626.3 -341.414 158.756 -341.414 -12253.3 -136.838 136.345 -149.824 -13833.1 GPRESSURE: 1479100 630.488 -231.628 69.7057 -283.508 159.725 -105.489 -0.195933 -10.061 -1365.28 PRESSAVG: 1479100 758.14 -135.584 23.3519 -135.584 309.589 9.32968 2.897 -6.18049 -1232.55 GPRESSAVG: 1479100 758.465 -137.445 46.971 -134.646 318.582 7.40278 7.35773 -0.378499 -1232.64 ENERGY: 1479100 6385.9919 12322.6045 5107.8984 266.9856 -113444.4378 1111.6308 2.9755 0.0000 35116.4458 -53129.9052 307.6685 -88246.3510 -52943.6483 308.3105 -12570.9171 -191.6906 456483.4594 -54.9411 -51.8650 SMD 1479200 -19.8408 -8.27781 -7.82035 0 0 -110.725 PRESSURE: 1479200 -11988.3 252.486 -63.836 252.486 -12145.9 -403.369 -77.9035 -413.755 -13089.7 GPRESSURE: 1479200 204.33 233.425 190.75 163.305 -30.4701 -191.17 99.8147 -285.855 -1140.09 PRESSAVG: 1479200 791.758 -59.7436 8.35115 -59.7436 415.059 -125.356 -11.7185 -135.987 -1160.24 GPRESSAVG: 1479200 790.429 -57.07 3.16904 -60.518 414.508 -117.838 -21.7669 -126.64 -1162.64 ENERGY: 1479200 6351.4270 12262.4355 5095.6518 241.7852 -113186.0984 1104.7979 2.3472 0.0000 35012.6473 -53115.0065 306.7590 -88127.6539 -52928.2985 308.6421 -12407.9926 -322.0764 456978.4710 15.5271 14.0982 SMD 1479300 -20.0809 -8.54709 -7.70193 0 0 -119.022 PRESSURE: 1479300 -11658.7 -507.082 -535.704 -507.082 -12264.7 162.421 -549.547 149.844 -13108.5 GPRESSURE: 1479300 740.31 -172.158 27.7853 -319.564 24.3859 84.7942 -234.066 63.4866 -958.684 PRESSAVG: 1479300 710.998 -86.611 -41.9996 -86.611 290.001 21.3368 -56.5503 8.64029 -973.152 GPRESSAVG: 1479300 708.216 -87.3997 -46.2385 -83.3923 291.486 17.0305 -51.7208 -2.82856 -978.131 ENERGY: 1479300 6321.8575 12183.3615 5136.0140 245.1591 -113512.3314 1150.8714 1.8075 0.0000 35332.5289 -53140.7315 309.5616 -88473.2603 -52953.5721 308.5690 -12343.9560 -64.6627 456001.6726 9.2825 7.1900 SMD 1479400 -19.8731 -8.62492 -7.98373 0 0 -99.5125 PRESSURE: 1479400 -11576.3 -65.551 29.681 -65.551 -11874.9 61.8946 7.47118 56.0292 -13186.6 GPRESSURE: 1479400 683.309 187.046 231.754 0.0819029 404.603 189.917 167.166 44.1417 -1166.91 PRESSAVG: 1479400 667.862 -48.5846 -177.676 -48.5846 374.184 -19.1225 -197.022 -27.7567 -968.958 GPRESSAVG: 1479400 668.964 -59.2617 -185.235 -45.5413 372.263 -16.662 -198.774 -33.1835 -964.367 ENERGY: 1479400 6376.4676 12379.0338 5114.8101 250.5732 -113428.4909 1311.9971 2.8347 0.0000 35016.1374 -52976.6369 306.7896 -87992.7743 -52784.7429 308.8622 -12212.5933 -26.3324 456756.9435 24.3627 25.6201 SMD 1479500 -19.6748 -7.83333 -8.14763 0 0 -88.1948 PRESSURE: 1479500 -11208 -185.008 -28.0762 -185.008 -11700.7 50.3011 -57.9829 41.3969 -12679.9 GPRESSURE: 1479500 832.622 -187.167 52.7045 -132.149 513.316 6.4541 -41.7845 54.5812 -886.559 PRESSAVG: 1479500 633.098 -169.184 17.3388 -169.184 321.568 50.0224 -7.387 39.7916 -981.184 GPRESSAVG: 1479500 626.553 -165.195 15.6407 -164.208 317.532 44.4208 -12.9341 43.5632 -968.909 ENERGY: 1479500 6364.5480 12276.5557 5126.9158 249.9902 -113487.5875 1372.9163 3.4149 0.0000 35158.7684 -52934.4783 308.0393 -88093.2467 -52753.9957 308.4132 -11862.8407 153.1261 457496.3044 -8.8393 -8.2749 SMD 1479600 -20.2348 -7.47561 -8.13138 0 0 -89.3933 PRESSURE: 1479600 -11922.3 -410.971 -50.6167 -410.971 -11852.5 -134.149 -71.3205 -151.517 -12795.1 GPRESSURE: 1479600 719.785 -207.354 -56.9473 -275.489 613.986 46.5753 -110.056 -52.5694 -856.158 PRESSAVG: 1479600 601.801 -106.087 11.953 -106.087 462.902 16.6856 -15.0914 5.63328 -1003.87 GPRESSAVG: 1479600 606.46 -96.7495 14.9774 -114.588 475.636 26.4099 -23.5452 7.62556 -1021.49 ENERGY: 1479600 6423.6611 12316.9980 5026.6989 246.8670 -113318.7710 1332.4490 2.2270 0.0000 34960.4197 -53009.4503 306.3015 -87969.8700 -52830.2233 308.5674 -12189.9918 159.2043 457934.6533 20.2781 20.2039 SMD 1479700 -20.7198 -7.38244 -8.22013 0 0 -83.2964 PRESSURE: 1479700 -11681 -196.002 -296.637 -196.002 -11387.5 -67.3691 -309.681 -87.1338 -12666 GPRESSURE: 1479700 693.414 -32.566 -245.517 -53.1747 809.872 -12.8757 -236.142 111.958 -716.369 PRESSAVG: 1479700 591.649 -134.978 -44.6692 -134.978 331.756 89.1572 -60.8958 67.6396 -997.916 GPRESSAVG: 1479700 591.522 -136.728 -35.613 -133.013 330.499 94.664 -53.094 66.033 -993.559 ENERGY: 1479700 6385.3196 12260.9367 5069.3513 263.0755 -113691.0664 1501.9516 1.8753 0.0000 35319.2453 -52889.3110 309.4453 -88208.5563 -52704.5268 308.6419 -11911.5213 262.3058 457572.0356 -24.8368 -23.8459 SMD 1479800 -20.546 -7.57352 -8.05296 0 0 -94.9806 PRESSURE: 1479800 -11608.4 -439.345 -17.298 -439.345 -11955.4 -51.1222 -35.5148 -66.685 -12678.2 GPRESSURE: 1479800 484.849 -208.45 155.701 -309.12 286.391 -52.865 144.654 32.9154 -1034.27 PRESSAVG: 1479800 603.41 -151.01 -17.5084 -151.01 379.882 25.3368 -31.5771 7.22039 -985.808 GPRESSAVG: 1479800 602.382 -145.555 -24.8402 -149.862 365.31 14.3575 -24.2003 4.2678 -980.068 ENERGY: 1479800 6358.9609 12128.9888 5110.8369 259.7166 -113217.7521 1239.3379 1.8234 0.0000 35209.5084 -52908.5792 308.4838 -88118.0876 -52725.3247 308.8834 -12080.6518 -87.6775 457632.6274 -0.8385 -4.1254 SMD 1479900 -20.0021 -7.95791 -7.75858 0 0 -115.503 PRESSURE: 1479900 -11835.6 -414.144 133.076 -414.144 -12046.6 -178.526 111.72 -196.778 -12910.9 GPRESSURE: 1479900 300.856 -137.229 42.6716 -272.314 170.347 -151.989 199.161 -43.9173 -1357.01 PRESSAVG: 1479900 699.518 -111.744 22.7657 -111.744 408.973 65.4291 0.839009 49.2536 -1022.3 GPRESSAVG: 1479900 703.218 -110.837 25.1333 -120.753 418.21 64.7522 -11.1429 42.4334 -1036.6 ENERGY: 1479900 6401.9471 12279.8138 5126.3199 262.0310 -113217.9829 1014.4228 3.6621 0.0000 35247.0369 -52882.7495 308.8126 -88129.7864 -52698.0881 309.1925 -12264.3617 -295.2695 457782.2797 28.7313 28.2773 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1480000 -19.7828 -8.15275 -7.75833 0 0 -115.59 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1480000 -11356 -677.24 112.92 -677.24 -11544.6 -135.284 91.3594 -147.972 -12765.9 GPRESSURE: 1480000 806.521 -249.287 13.9231 -313.336 426.994 -34.519 203.671 -24.2142 -858.06 PRESSAVG: 1480000 606.137 -99.7801 -38.2002 -99.7801 358.089 82.0727 -57.2718 65.937 -1013.58 GPRESSAVG: 1480000 605.239 -104.922 -47.8996 -91.7585 363.669 81.6742 -46.1935 69.201 -1002.8 TIMING: 1480000 CPU: 34432, 0.0233426/step Wall: 34432, 0.0233426/step, 29.308 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480000 6402.9710 12186.1114 5076.9277 247.4118 -113022.4171 999.6185 3.1602 0.0000 35265.8832 -52840.3333 308.9777 -88106.2165 -52657.3128 309.2443 -11888.8434 125.1515 457175.8329 -16.4499 -11.2972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1480000 WRITING COORDINATES TO DCD FILE AT STEP 1480000 WRITING COORDINATES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART VELOCITIES SMD 1480100 -19.7945 -7.96393 -7.52773 0 0 -131.682 PRESSURE: 1480100 -11588.4 -7.46818 -146.643 -7.46818 -12283.1 -289.032 -164.591 -306.683 -12683.9 GPRESSURE: 1480100 523.882 3.34208 22.4731 79.6266 168.641 -304.353 80.2756 -171.465 -866.447 PRESSAVG: 1480100 662.8 -103.975 78.1265 -103.975 433.589 39.1077 56.8815 24.4549 -1015.72 GPRESSAVG: 1480100 650.476 -96.463 86.4533 -99.624 431.036 49.6141 52.279 35.6334 -1016.15 ENERGY: 1480100 6419.1245 12329.8878 5096.4833 253.1640 -113375.7137 1127.5225 2.7839 0.0000 35315.0286 -52831.7189 309.4083 -88146.7475 -52650.8872 309.9344 -12185.1569 -57.9745 456148.7594 26.8885 21.7880 SMD 1480200 -19.8219 -8.24929 -7.56576 0 0 -129.109 PRESSURE: 1480200 -12018.7 -16.3769 -82.9767 -16.3769 -11695.9 130.46 -102.53 118.377 -13190.8 GPRESSURE: 1480200 527.846 -54.1835 -153.086 -5.66831 564.51 112.547 -132.573 91.3284 -1182.57 PRESSAVG: 1480200 594.21 6.33564 -66.6051 6.33564 418.589 49.4997 -83.2313 36.2027 -1035.17 GPRESSAVG: 1480200 599.342 -8.19405 -58.786 8.99784 421.94 40.9168 -75.638 34.4724 -1033.49 ENERGY: 1480200 6423.8282 12238.0322 5089.4008 238.4083 -113477.2494 1314.0841 2.2058 0.0000 35392.9991 -52778.2909 310.0914 -88171.2899 -52586.6433 309.9347 -12301.7960 -30.0728 455883.8923 -7.4583 -4.0707 LDB: ============= START OF LOAD BALANCING ============== 34481.1 LDB: ============== END OF LOAD BALANCING =============== 34481.1 SMD 1480300 -19.7534 -7.92888 -7.64126 0 0 -123.932 PRESSURE: 1480300 -11744.3 -413.276 27.9887 -413.276 -11610.4 -30.8449 10.6768 -45.5695 -13080.3 GPRESSURE: 1480300 705.554 -227.477 -162.651 -217.511 405.264 -43.205 -269.252 113.083 -1144.33 PRESSAVG: 1480300 748.405 23.3832 139.586 23.3832 480.649 -28.4537 123.542 -44.814 -1204.87 GPRESSAVG: 1480300 752.843 33.1664 124.979 18.496 482.805 -21.9779 129.359 -50.7777 -1209.01 ENERGY: 1480300 6388.9201 12267.7493 5046.4635 247.9630 -113137.6680 1253.7708 3.8151 0.0000 35149.5086 -52779.4776 307.9581 -87928.9862 -52595.1839 309.4846 -12144.9840 -11.1696 457267.7312 8.0599 8.8801 LDB: ============= START OF LOAD BALANCING ============== 34483.4 LDB: TIME 34483.4 LOAD: AVG 1.53704 MAX 1.58261 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25234 LDB: TIME 34483.4 LOAD: AVG 1.53704 MAX 1.58261 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25234 LDB: ============== END OF LOAD BALANCING =============== 34483.4 SMD 1480400 -20.038 -7.6636 -7.90624 0 0 -105.591 PRESSURE: 1480400 -11998.4 -273.793 398.503 -273.793 -12318.3 -45.5079 374.124 -56.4864 -13371.6 GPRESSURE: 1480400 520.241 -121.728 244.88 78.7025 -15.6706 -29.6285 267.121 21.8032 -1262.22 PRESSAVG: 1480400 769.172 0.794583 224.182 0.794583 389.535 60.743 202.66 51.3933 -1142.24 GPRESSAVG: 1480400 773.922 0.771315 228.778 -3.60499 385.342 54.9233 189.729 53.3751 -1134.21 ENERGY: 1480400 6433.9676 12339.3005 5081.6627 264.9151 -113166.5555 1214.1045 3.6638 0.0000 35089.4722 -52739.4691 307.4321 -87828.9413 -52556.6456 309.3424 -12562.7363 -252.5495 456639.0192 5.4900 8.3510 SMD 1480500 -19.9614 -8.18858 -8.13379 0 0 -89.8507 PRESSURE: 1480500 -11530.1 -598.678 413.207 -598.678 -12038.7 -222.027 384.915 -229.712 -13154.2 GPRESSURE: 1480500 899.371 -370.952 203.868 -295.726 420.268 -81.2706 244.06 -192.637 -954.816 PRESSAVG: 1480500 645.936 -27.2227 160.642 -27.2227 457.713 25.9289 132.879 15.0958 -1058.79 GPRESSAVG: 1480500 641.214 -32.3505 167.616 -23.1334 454.875 21.079 136.152 20.6297 -1058 ENERGY: 1480500 6384.0731 12318.3362 5055.7161 239.5718 -113427.0931 1278.7402 3.2418 0.0000 35344.5162 -52802.8976 309.6667 -88147.4138 -52615.5916 309.6964 -12240.9934 121.6076 457069.5821 14.9541 12.6968 SMD 1480600 -20.0419 -7.70577 -8.43514 0 0 -68.9828 PRESSURE: 1480600 -11365 -293.886 -10.346 -293.886 -12197.3 -450.987 -28.7626 -460.111 -13470.4 GPRESSURE: 1480600 720.51 -147.95 -45.2716 56.2501 141.018 -212.176 -166.004 -247.371 -1423.76 PRESSAVG: 1480600 714.155 -41.8943 169.65 -41.8943 450.901 -114.758 143.179 -121.548 -1103.09 GPRESSAVG: 1480600 713.033 -40.1118 164.46 -51.5709 451.891 -108.497 135.042 -128.404 -1114.37 ENERGY: 1480600 6404.8130 12181.7588 5035.0992 244.6355 -113188.8511 1128.9946 3.0490 0.0000 35411.7155 -52778.7855 310.2554 -88190.5010 -52591.8668 309.4200 -12344.2401 -187.4117 457133.1927 20.6562 16.8502 SMD 1480700 -19.7366 -7.58671 -8.40068 0 0 -71.4466 PRESSURE: 1480700 -11279 61.9752 478.202 61.9752 -11370 -446.52 459.865 -456.518 -13021.3 GPRESSURE: 1480700 1080.31 53.4216 355.563 -130.927 833.637 -50.445 170.95 -105.464 -902.283 PRESSAVG: 1480700 680.917 -64.0916 179.05 -64.0916 562.374 -37.9826 161.929 -47.6979 -1277.76 GPRESSAVG: 1480700 684.703 -59.5069 173.121 -64.0971 554.299 -46.0285 155.892 -40.3368 -1274.12 ENERGY: 1480700 6437.6554 12266.6702 5083.6677 243.6035 -113512.2537 1461.1520 3.0594 0.0000 35206.7444 -52809.7011 308.4596 -88016.4455 -52629.2805 309.3726 -11890.1113 337.2201 455312.9234 -11.4911 -11.7071 SMD 1480800 -19.7196 -7.63426 -8.46765 0 0 -66.8629 PRESSURE: 1480800 -11061 62.0851 226.318 62.0851 -11086 -257.385 201.888 -264.96 -12686.6 GPRESSURE: 1480800 1386.44 -150.684 311.96 -140.368 972.532 -0.097803 187.546 -47.3911 -598.646 PRESSAVG: 1480800 705.092 -68.2685 166.638 -68.2685 538.595 21.5832 148.736 10.1728 -1230.75 GPRESSAVG: 1480800 696.702 -79.6616 165.55 -54.9525 548.53 33.0911 150.226 -4.10664 -1226.4 ENERGY: 1480800 6376.9859 12189.1717 5039.7299 232.3334 -113366.3641 1357.4270 2.2872 0.0000 35363.8956 -52804.5334 309.8365 -88168.4290 -52621.4941 309.3106 -11611.2122 586.7758 455721.2061 4.3136 6.2786 SMD 1480900 -20.4663 -7.85304 -8.20664 0 0 -85.0676 PRESSURE: 1480900 -11572.2 -40.9433 238.332 -40.9433 -12011.4 -62.9052 218.862 -62.8248 -13900.5 GPRESSURE: 1480900 569.823 179.132 197.188 126.731 13.8485 -5.03515 117.392 37.3519 -1793.39 PRESSAVG: 1480900 736.339 -39.9504 190.165 -39.9504 502.086 -2.76511 166.939 -8.78852 -1175.72 GPRESSAVG: 1480900 737.551 -38.0278 199.082 -48.7598 501.064 2.12742 169.436 -5.19188 -1177.05 ENERGY: 1480900 6484.9538 12245.5913 5041.7189 272.2087 -113663.2666 1508.6000 0.8973 0.0000 35383.6381 -52725.6584 310.0094 -88109.2965 -52543.9524 310.0073 -12494.6981 -403.2387 456229.9112 20.9026 20.5226 SMD 1481000 -20.769 -8.06958 -8.21166 0 0 -84.7881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1481000 -11588.2 186.982 579.105 186.982 -11524.4 267.149 559.532 271.855 -13572.8 GPRESSURE: 1481000 680.989 284.054 281.861 214.842 471.96 240.837 379.741 170.092 -1429.32 PRESSAVG: 1481000 640.628 32.3679 129.355 32.3679 640.308 -67.9263 109.957 -65.5793 -1276.78 GPRESSAVG: 1481000 655.15 39.7152 122.668 39.8666 637.788 -78.4707 102.163 -62.0464 -1272.99 TIMING: 1481000 CPU: 34455.2, 0.0231816/step Wall: 34455.2, 0.0231816/step, 29.0994 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1481000 6388.8689 12206.5563 5075.6584 250.0906 -113159.1668 1143.7066 0.9273 0.0000 35390.9646 -52702.3942 310.0736 -88093.3588 -52518.6496 310.0274 -12228.4718 -92.1233 456236.7705 1.3854 6.6502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1481000 WRITING COORDINATES TO DCD FILE AT STEP 1481000 WRITING COORDINATES TO RESTART FILE AT STEP 1481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1481000 FINISHED WRITING RESTART VELOCITIES SMD 1481100 -20.5468 -8.40937 -8.09769 0 0 -92.776 PRESSURE: 1481100 -11979.2 54.4533 712.462 54.4533 -11406.8 -307.906 699.044 -304.06 -13686.9 GPRESSURE: 1481100 488.326 147.942 227.495 95.5109 480.153 -280.045 287.332 -12.4234 -1260.69 PRESSAVG: 1481100 777.417 60.4685 168.427 60.4685 533.746 74.3119 152.739 78.8371 -1272.11 GPRESSAVG: 1481100 772.95 50.743 164.069 59.4202 538.285 77.4107 163.557 85.2363 -1276.13 ENERGY: 1481100 6415.2769 12239.3581 5061.3791 253.9123 -113310.8148 1180.2384 1.0139 0.0000 35488.5221 -52671.1140 310.9284 -88159.6361 -52484.8802 309.7527 -12357.6328 -97.4030 455520.4542 13.0161 11.7005 SMD 1481200 -20.6713 -8.18055 -7.97859 0 0 -101.12 PRESSURE: 1481200 -11414 -48.791 358.989 -48.791 -11237 134.875 347.179 133.342 -13658.3 GPRESSURE: 1481200 969.381 -100.935 220.74 -57.582 597.462 150.465 112.465 215.521 -1171.69 PRESSAVG: 1481200 689.809 9.79465 163.322 9.79465 492.737 49.0502 151.489 48.8416 -1285.28 GPRESSAVG: 1481200 683.999 17.7317 169.012 -8.64001 482.62 53.276 144.661 40.4282 -1280.98 ENERGY: 1481200 6424.2074 12244.6635 5061.9373 250.6916 -113210.8223 1226.6188 1.0896 0.0000 35286.7030 -52714.9111 309.1601 -88001.6141 -52526.1952 309.9082 -12103.1045 131.7170 456419.0805 -34.2461 -38.1198 SMD 1481300 -21.0246 -7.77435 -7.63428 0 0 -125.113 PRESSURE: 1481300 -11781.3 156.886 85.5854 156.886 -11405.4 -161.339 69.1767 -169.18 -13629.4 GPRESSURE: 1481300 651.666 -22.401 -42.4672 16.8814 405.335 39.1404 -7.14433 -57.516 -1311.29 PRESSAVG: 1481300 665.533 -44.4087 157.082 -44.4087 556.919 -85.3543 140.534 -89.8167 -1218.17 GPRESSAVG: 1481300 669.156 -50.8841 152.392 -37.6659 553 -85.3525 149.603 -78.2952 -1225.36 ENERGY: 1481300 6421.2403 12234.6948 5079.3719 256.6459 -113294.4484 1299.1315 1.2321 0.0000 35280.7552 -52721.3767 309.1080 -88002.1319 -52536.0081 310.1899 -12272.0402 -84.7643 455893.1516 1.4270 -1.0679 SMD 1481400 -21.0499 -8.10133 -7.91482 0 0 -105.69 PRESSURE: 1481400 -11357.6 -220.952 414.214 -220.952 -11364.4 -34.7385 388.434 -45.2777 -13486.9 GPRESSURE: 1481400 943.184 -192.539 281.105 -141.287 654.866 12.1163 109.606 97.2795 -1337.74 PRESSAVG: 1481400 765.228 -48.985 143.691 -48.985 544.806 88.9343 124.325 80.5143 -1352.45 GPRESSAVG: 1481400 768.027 -45.8412 136.494 -41.477 560.744 91.6439 128.942 79.4315 -1361.95 ENERGY: 1481400 6342.6557 12211.6184 5053.9041 249.5364 -113519.9304 1326.7970 2.0270 0.0000 35592.8693 -52740.5226 311.8426 -88333.3919 -52556.2898 310.6888 -12069.6469 86.7687 455577.5303 -14.1397 -11.0594 SMD 1481500 -20.9551 -8.00442 -8.0327 0 0 -97.5694 PRESSURE: 1481500 -11416.1 21.8453 253.533 21.8453 -11180.2 -78.0574 231.965 -89.5998 -13960.8 GPRESSURE: 1481500 554.775 -73.3163 268.871 32.0923 537.057 266.634 195.549 50.8799 -1940.41 PRESSAVG: 1481500 761.235 -158.925 164.101 -158.925 674.119 182.308 142.484 170.892 -1400.13 GPRESSAVG: 1481500 751.673 -151.601 177.251 -167.813 672.191 177.484 137.912 169.757 -1385.46 ENERGY: 1481500 6337.2214 12292.8407 5061.5850 237.1405 -113136.5853 1013.5424 1.5593 0.0000 35420.7544 -52771.9415 310.3346 -88192.6959 -52583.2707 310.2365 -12185.7280 -282.8598 456399.9397 11.7417 12.8020 SMD 1481600 -20.6043 -8.35793 -8.1046 0 0 -92.6431 PRESSURE: 1481600 -11852.5 234.909 -207.063 234.909 -10986.8 -229.317 -240.173 -225.401 -13767.2 GPRESSURE: 1481600 542.917 1.72443 -14.6148 -50.4383 1020.43 -149.114 63.7282 -62.3002 -1418.61 PRESSAVG: 1481600 699.071 32.2571 61.2429 32.2571 713.332 -27.4209 30.4695 -30.2638 -1366.27 GPRESSAVG: 1481600 703.983 32.6864 55.8734 39.8059 707.768 -24.7073 34.9919 -27.9661 -1363.34 ENERGY: 1481600 6384.7590 12406.1851 5055.9159 236.0965 -113524.4882 1326.5703 2.3496 0.0000 35373.4440 -52739.1678 309.9201 -88112.6118 -52553.8509 310.8292 -12202.1538 48.2470 456517.8476 15.3767 16.1378 SMD 1481700 -20.3046 -7.90066 -8.39599 0 0 -72.4672 PRESSURE: 1481700 -11081.7 159.581 173.892 159.581 -10886.2 44.2252 143.918 38.3899 -13102.4 GPRESSURE: 1481700 1123.23 120.517 85.0768 186.951 1193.19 86.6421 50.2938 205.069 -833.767 PRESSAVG: 1481700 686.735 -51.2883 179.243 -51.2883 576.499 -20.8026 146.784 -22.1699 -1287.35 GPRESSAVG: 1481700 687.588 -47.0619 179.282 -53.5154 577.58 -24.0193 140.702 -26.36 -1291.2 ENERGY: 1481700 6441.8054 12209.0399 5070.3599 249.3252 -113229.5024 1281.9324 2.1039 0.0000 35354.8535 -52620.0823 309.7572 -87974.9358 -52438.7813 310.8535 -11690.1326 494.2183 455630.4026 -8.0379 -8.6787 SMD 1481800 -20.4377 -8.46658 -7.9311 0 0 -104.837 PRESSURE: 1481800 -11652.8 237.899 34.6563 237.899 -11905.6 -244.564 20.2407 -258.228 -13969.5 GPRESSURE: 1481800 490.972 38.9771 134.806 63.1366 203.545 -167.594 -86.0621 -162.775 -1483.31 PRESSAVG: 1481800 742.838 65.3534 151.387 65.3534 564.648 22.5775 126.668 12.0943 -1258.41 GPRESSAVG: 1481800 739.092 53.3065 146.254 62.3818 560.95 23.8326 117.992 -7.12061 -1257.59 ENERGY: 1481800 6357.9728 12316.8894 5041.4986 244.8922 -113087.9923 973.0055 2.2846 0.0000 35473.1353 -52678.3140 310.7935 -88151.4493 -52487.0508 311.2600 -12509.3317 -262.9308 456926.1254 16.3571 14.1514 SMD 1481900 -20.5215 -8.6228 -7.66708 0 0 -123.25 PRESSURE: 1481900 -11657.3 -76.6741 -236.931 -76.6741 -11837.6 47.8927 -249.627 45.6265 -13495.9 GPRESSURE: 1481900 953.855 -136.365 -93.4326 -128.674 393.475 26.082 -140.772 160.348 -1304.42 PRESSAVG: 1481900 664.366 15.8199 8.81502 15.8199 515.112 55.0569 -4.80999 47.0122 -1172.67 GPRESSAVG: 1481900 668.174 11.4339 13.1019 14.8631 525.11 42.0913 -1.56964 66.6631 -1176.93 ENERGY: 1481900 6337.7328 12433.3017 5078.3833 251.6839 -113373.5765 1150.4468 1.0018 0.0000 35391.7087 -52729.3176 310.0801 -88121.0263 -52542.9060 310.4246 -12330.2589 14.3037 456850.9107 2.2697 5.4528 SMD 1482000 -20.4727 -8.65386 -8.27063 0 0 -81.3857 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1482000 -11129.1 -133.384 -112.438 -133.384 -12028.1 405.016 -124.6 406.733 -13209.7 GPRESSURE: 1482000 920.534 -33.768 -114.788 33.3646 335.49 457.919 -105.403 448.242 -1242.87 PRESSAVG: 1482000 770.311 39.4676 -5.14556 39.4676 434.675 127.627 -18.8448 126.323 -1248.93 GPRESSAVG: 1482000 760.294 47.8847 2.11825 42.3827 427.858 139.204 -24.4893 114.127 -1250.96 TIMING: 1482000 CPU: 34478.5, 0.0232575/step Wall: 34478.5, 0.0232575/step, 29.1882 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1482000 6384.6817 12166.5224 5076.6209 248.8808 -112938.1073 1095.0220 1.9513 0.0000 35216.7464 -52747.6818 308.5472 -87964.4282 -52568.3131 310.6218 -12122.3047 4.3844 457041.8024 -14.6491 -20.9361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1482000 WRITING COORDINATES TO DCD FILE AT STEP 1482000 WRITING COORDINATES TO RESTART FILE AT STEP 1482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1482000 FINISHED WRITING RESTART VELOCITIES SMD 1482100 -20.027 -8.88296 -8.50943 0 0 -64.8638 PRESSURE: 1482100 -11303.5 -349.752 -167.766 -349.752 -11351.3 298.739 -184.301 302.956 -13784.9 GPRESSURE: 1482100 560.155 -91.3283 -102.934 115.426 757.321 222.972 93.6313 -1.85812 -1542.92 PRESSAVG: 1482100 721.891 67.8388 48.2441 67.8388 371.111 -43.7063 33.036 -40.4001 -1163.85 GPRESSAVG: 1482100 722.19 67.0459 37.1609 72.7736 367.667 -42.1822 47.9451 -33.9059 -1164.19 ENERGY: 1482100 6429.4063 12335.5865 5030.5722 267.7075 -113276.5758 1232.7900 1.8125 0.0000 35311.5433 -52667.1576 309.3778 -87978.7009 -52485.0604 310.1485 -12146.5790 -75.1484 456209.0767 -23.6155 -24.7779 SMD 1482200 -19.4097 -8.94924 -8.40103 0 0 -72.4644 PRESSURE: 1482200 -10918.9 421.061 -78.4091 421.061 -11481.7 200.34 -106.211 191.679 -13297.7 GPRESSURE: 1482200 839.537 312.598 -107.346 357.266 799.672 112.68 -104.434 -36.942 -1098.78 PRESSAVG: 1482200 672.088 100.523 -26.8344 100.523 482.827 62.8877 -45.0131 63.1553 -1218.97 GPRESSAVG: 1482200 690.861 89.0817 -28.1708 103.44 480.514 61.2515 -45.1151 56.5385 -1216.23 ENERGY: 1482200 6300.1772 12359.5681 4978.2278 244.6875 -113202.0789 1111.0034 1.9356 0.0000 35518.9774 -52687.5019 311.1952 -88206.4793 -52500.4587 309.9482 -11899.4126 180.1427 455974.8318 -21.3529 -14.9517 SMD 1482300 -20.0103 -8.27041 -8.22429 0 0 -84.8136 PRESSURE: 1482300 -11555.3 -48.7311 -435.417 -48.7311 -11856.9 100.442 -463.405 85.0094 -12748.7 GPRESSURE: 1482300 448.495 -87.2724 -279.833 369.464 414.974 130.126 -414.42 -115.274 -854.427 PRESSAVG: 1482300 812.135 119.244 -131.758 119.244 333.169 60.4971 -158.944 50.7748 -1086.9 GPRESSAVG: 1482300 811.22 127.317 -121.94 102.773 338.514 58.8718 -161.387 51.4713 -1087.32 ENERGY: 1482300 6384.7246 12283.8434 5123.0470 254.3675 -113116.5778 1261.8064 3.0497 0.0000 35213.9443 -52591.7949 308.5227 -87805.7392 -52406.3229 310.2762 -12053.6492 3.0142 455641.2092 19.4689 20.8030 SMD 1482400 -20.5143 -8.26551 -8.17538 0 0 -88.2817 PRESSURE: 1482400 -11224.1 106.171 -376.792 106.171 -12335.3 199.126 -403.136 183.304 -13390.2 GPRESSURE: 1482400 921.72 269.75 -221.807 112.824 76.0461 127.2 -211.443 112.772 -1347.8 PRESSAVG: 1482400 716.084 102.429 -101.266 102.429 365.621 26.2466 -129.892 10.7454 -1086.21 GPRESSAVG: 1482400 713.89 109.054 -101.741 101.379 372.219 31.3934 -122.482 13.2431 -1087.83 ENERGY: 1482400 6382.2127 12252.4423 5099.6213 261.6884 -113138.3951 1166.3824 3.0646 0.0000 35370.2447 -52602.7387 309.8921 -87972.9834 -52423.4062 310.3621 -12316.5127 -116.6789 456718.0851 -1.5009 -0.5723 SMD 1482500 -20.6708 -7.94676 -8.32475 0 0 -77.973 PRESSURE: 1482500 -11334.6 162.718 -179.749 162.718 -12324.1 -209.645 -195.274 -211.584 -13526.9 GPRESSURE: 1482500 813.609 64.1317 -4.60535 131.161 60.2293 -77.6558 -191.304 -274.557 -1286.19 PRESSAVG: 1482500 813.785 23.1133 -90.4941 23.1133 296.051 12.5108 -108.167 6.36922 -1240.8 GPRESSAVG: 1482500 809.668 12.1048 -91.0438 31.9973 294.686 5.38235 -113.227 12.2485 -1234.84 ENERGY: 1482500 6322.8585 12337.1208 5113.5725 260.3464 -113053.7725 1052.6359 1.5461 0.0000 35332.9243 -52632.7680 309.5651 -87965.6923 -52452.4047 310.4329 -12395.1983 -137.4500 455645.6476 -43.6563 -43.4947 SMD 1482600 -20.665 -7.7592 -8.43538 0 0 -70.356 PRESSURE: 1482600 -11637 97.5165 -175.795 97.5165 -11883.3 -123.518 -182.296 -140.103 -13267.6 GPRESSURE: 1482600 816.099 234.134 -102.479 -159.342 403.704 -73.276 -88.9776 -105.831 -1176.56 PRESSAVG: 1482600 816.867 -15.1295 -102.404 -15.1295 345.882 -28.4286 -112.474 -34.1336 -1178.42 GPRESSAVG: 1482600 812.64 -16.5057 -103.663 -6.19047 347.765 -24.4408 -102.676 -36.6116 -1184.01 ENERGY: 1482600 6276.9103 12247.1654 5069.7436 257.8400 -112890.5929 945.1149 2.3216 0.0000 35419.8811 -52671.6161 310.3270 -88091.4972 -52484.8320 310.3380 -12262.5990 14.4150 455434.1222 -5.2222 -7.8680 SMD 1482700 -20.6415 -7.73884 -8.31439 0 0 -78.8314 PRESSURE: 1482700 -11063.6 374.111 18.723 374.111 -11875.3 -198.286 4.3545 -235.102 -13108.9 GPRESSURE: 1482700 1145.52 167.439 97.3779 -12.7554 771.186 66.8245 2.54155 -188.32 -879.211 PRESSAVG: 1482700 806.273 64.0443 -64.5383 64.0443 540.447 3.12932 -73.7605 -26.7642 -1292.64 GPRESSAVG: 1482700 806.198 58.8217 -58.5347 50.7039 533.346 6.27167 -91.126 -27.2809 -1295.4 ENERGY: 1482700 6369.3040 12302.1031 5033.6218 233.5708 -113313.8167 1415.6257 4.4323 0.0000 35294.1233 -52661.0356 309.2252 -87955.1590 -52483.0622 309.9952 -12015.9044 345.8309 455114.7719 18.0263 14.7150 SMD 1482800 -20.7537 -8.05824 -8.49722 0 0 -66.1983 PRESSURE: 1482800 -11508.3 156.926 327.032 156.926 -11537 85.2893 304.158 48.5863 -13438 GPRESSURE: 1482800 741.67 15.1617 81.9746 155.957 637.658 145.137 19.3428 80.1164 -1306.36 PRESSAVG: 1482800 875.081 71.5587 -107.816 71.5587 366.867 -4.77895 -125.955 -40.5197 -1242.37 GPRESSAVG: 1482800 869.057 84.0317 -123.605 72.0574 376.262 -12.487 -115.657 -43.1857 -1240.56 ENERGY: 1482800 6359.8470 12315.0876 5048.9090 230.2887 -113025.0198 1058.5223 5.1339 0.0000 35293.2223 -52714.0090 309.2173 -88007.2313 -52523.8187 309.7421 -12161.0954 24.3225 456803.3014 -0.1417 1.5874 SMD 1482900 -20.3913 -8.03845 -8.5509 0 0 -62.5379 PRESSURE: 1482900 -11699 25.6034 17.9544 25.6034 -11570.4 96.4652 -6.48143 75.8873 -13519 GPRESSURE: 1482900 785.976 99.025 -39.7151 117.492 669.362 -29.043 -68.9609 -75.9381 -1284.08 PRESSAVG: 1482900 750.687 72.7549 -142.635 72.7549 487.278 29.0744 -166.997 0.0860733 -1250.78 GPRESSAVG: 1482900 754.825 76.3914 -129.455 77.2613 477.253 38.5459 -180.072 5.98084 -1254.71 ENERGY: 1482900 6389.9721 12335.9200 5015.4136 267.9400 -113175.2833 1166.5662 3.5384 0.0000 35348.2723 -52647.6607 309.6996 -87995.9329 -52459.3254 310.5167 -12262.8153 57.0866 455576.4177 -4.2708 -7.5431 SMD 1483000 -20.1042 -8.10241 -8.25274 0 0 -83.3231 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1483000 -11427.6 93.4481 -253.211 93.4481 -11781 145.05 -273.667 126.342 -13489.2 GPRESSURE: 1483000 646.032 37.0257 -245.358 126.832 327.501 277.131 -257.35 14.8769 -1404.58 PRESSAVG: 1483000 735.598 -0.160788 -134.107 -0.160788 435.789 14.3858 -154.161 -3.46155 -1197.18 GPRESSAVG: 1483000 731.589 2.38382 -141.499 -1.81956 441.972 7.17073 -136.294 -7.51988 -1200.38 TIMING: 1483000 CPU: 34501.7, 0.0232442/step Wall: 34501.7, 0.0232442/step, 29.165 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1483000 6327.4897 12376.0651 5071.8180 254.2555 -113229.2709 1125.3831 2.8126 0.0000 35456.4080 -52615.0390 310.6470 -88071.4470 -52433.4390 310.7333 -12232.5947 -143.6807 456572.9465 -8.5971 -8.9386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1483000 WRITING COORDINATES TO DCD FILE AT STEP 1483000 WRITING COORDINATES TO RESTART FILE AT STEP 1483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1483000 FINISHED WRITING RESTART VELOCITIES SMD 1483100 -20.1491 -8.15871 -8.49813 0 0 -66.3436 PRESSURE: 1483100 -11173.4 -171.325 -343.711 -171.325 -11597.4 26.2408 -368.273 1.62171 -13119.2 GPRESSURE: 1483100 741.243 33.8818 -309.392 36.6256 305.197 107.883 -371.013 156.471 -1087.04 PRESSAVG: 1483100 727.595 -15.1647 -202.91 -15.1647 340.931 5.25986 -223.039 -13.2141 -1145.53 GPRESSAVG: 1483100 726.856 -26.9382 -197.585 -6.13023 338.02 12.3499 -231.532 -19.3433 -1137.52 ENERGY: 1483100 6409.8308 12265.3677 5062.1047 238.9156 -112899.6937 1017.4209 3.9264 0.0000 35315.9994 -52586.1282 309.4168 -87902.1276 -52403.7785 310.6761 -11963.3378 -13.5335 456747.3039 -25.6678 -24.2161 SMD 1483200 -20.2621 -8.00157 -8.13389 0 0 -91.7197 PRESSURE: 1483200 -10866.9 80.0608 -426.746 80.0608 -12149.5 -34.5014 -447.95 -54.9342 -13241 GPRESSURE: 1483200 736.391 -76.1765 -385.829 -161.337 144.388 13.3293 -206.1 51.1675 -1223.66 PRESSAVG: 1483200 874.967 -14.8236 -129.092 -14.8236 325.174 -69.9451 -151.895 -89.7015 -1199.81 GPRESSAVG: 1483200 880.242 -11.5711 -122.148 -30.5096 329.966 -75.3828 -152.559 -80.9695 -1196.51 ENERGY: 1483200 6313.7218 12218.4164 5019.4195 255.9792 -112799.4608 999.1748 2.5959 0.0000 35405.2987 -52584.8546 310.1992 -87990.1533 -52402.4582 310.4597 -12085.8055 -114.2935 456133.1823 0.1116 4.5672 SMD 1483300 -20.7882 -8.17289 -7.99579 0 0 -101.384 PRESSURE: 1483300 -10728 351.133 9.88115 351.133 -11512.3 250.442 -12.5221 238.91 -12856.6 GPRESSURE: 1483300 1141.97 356.321 -105.787 381.093 870.306 89.3289 -164.433 25.0926 -816.356 PRESSAVG: 1483300 743.221 -36.3819 -37.7422 -36.3819 294.818 24.4011 -57.1005 8.12055 -1161.56 GPRESSAVG: 1483300 745.237 -32.4969 -39.0203 -35.2564 285.335 24.7405 -60.3378 2.17617 -1161.36 ENERGY: 1483300 6206.3746 12289.7020 5029.8732 235.6345 -113104.4208 1205.2266 1.9013 0.0000 35380.4316 -52755.2769 309.9813 -88135.7086 -52565.8958 310.4409 -11698.9645 398.6400 455779.8832 -41.1750 -43.5974 SMD 1483400 -21.1043 -7.99106 -8.0541 0 0 -97.4025 PRESSURE: 1483400 -11720.6 -236.145 268.324 -236.145 -12795.4 194.22 251.349 195.511 -14080.2 GPRESSURE: 1483400 423.804 -173.12 185.725 -428.576 -293.51 76.391 219.18 186.556 -1899.1 PRESSAVG: 1483400 871.398 80.5126 -100.542 80.5126 396.619 -2.08996 -120.255 -10.0031 -1172.87 GPRESSAVG: 1483400 877.647 81.3815 -112.546 81.6113 401.689 -5.8116 -108.693 -8.63788 -1178.9 ENERGY: 1483400 6411.0208 12232.0501 5055.0404 247.6879 -113114.3609 1033.5384 1.1411 0.0000 35290.3913 -52843.4909 309.1925 -88133.8821 -52653.8661 309.5868 -12865.4312 -589.6011 457333.3122 31.7150 33.4785 SMD 1483500 -20.9188 -8.02744 -8.12517 0 0 -92.5339 PRESSURE: 1483500 -11392.4 -2.74808 -99.9331 -2.74808 -11820.9 35.0772 -113.949 29.406 -13468.3 GPRESSURE: 1483500 815.41 -38.7357 -88.9985 -21.3896 396.14 1.88846 -100.33 -216.164 -1143.09 PRESSAVG: 1483500 749.83 43.9287 -16.5635 43.9287 467.991 -55.2187 -33.0263 -55.321 -1212.54 GPRESSAVG: 1483500 746.472 36.4251 -2.40385 55.4144 469.291 -50.3725 -43.6094 -56.3505 -1215.35 ENERGY: 1483500 6307.5700 12256.0616 5010.9373 245.2761 -113237.4371 1178.9040 1.4055 0.0000 35304.9470 -52932.3356 309.3200 -88237.2826 -52748.6977 309.7628 -12227.2247 22.8210 456454.7861 1.7585 0.1378 SMD 1483600 -20.7664 -7.53707 -8.37324 0 0 -75.3679 PRESSURE: 1483600 -11145.3 291.266 -409.106 291.266 -11663.6 22.3364 -432.521 11.6077 -13531.7 GPRESSURE: 1483600 951.308 41.7541 -214.141 154.512 391.785 -181.896 -283.819 -65.6983 -1334.66 PRESSAVG: 1483600 809.617 113.491 45.9734 113.491 463.294 56.0706 28.2656 47.0867 -1316.51 GPRESSAVG: 1483600 803.871 114.72 36.8458 102.947 454.862 49.5825 29.2162 58.1438 -1312.3 ENERGY: 1483600 6398.3795 12404.6424 5074.4743 252.9025 -113337.6515 1244.8965 2.2497 0.0000 35038.0688 -52922.0378 306.9818 -87960.1066 -52748.4553 308.7781 -12113.5375 2.8095 456849.5975 -14.5317 -17.8559 SMD 1483700 -20.5962 -7.21613 -8.38008 0 0 -74.9623 PRESSURE: 1483700 -11228.5 190.22 -0.377653 190.22 -11665.2 264.874 -18.9329 265.742 -12482.8 GPRESSURE: 1483700 1019.75 63.0339 60.4089 132.296 578.268 289.309 34.0642 230.838 -508.883 PRESSAVG: 1483700 734.847 53.0923 -110.589 53.0923 429.987 112.566 -133.035 107.332 -1169.31 GPRESSAVG: 1483700 734.926 50.2534 -106.844 60.4327 439.669 115.573 -135.227 96.8635 -1169.92 ENERGY: 1483700 6376.5287 12188.0831 5078.3291 258.6596 -113670.2418 1535.6992 1.7051 0.0000 35247.6190 -52983.6179 308.8177 -88231.2369 -52795.5865 309.0835 -11792.1771 363.0464 455551.7894 -1.4921 1.5592 SMD 1483800 -20.974 -7.92705 -7.88101 0 0 -109.706 PRESSURE: 1483800 -11140 180.147 -381.942 180.147 -11536.3 207.211 -402.556 215.754 -13818.7 GPRESSURE: 1483800 633.583 90.1 -249.306 73.4635 483.228 187.405 -218.163 319.361 -1569.58 PRESSAVG: 1483800 779.363 100.002 -56.087 100.002 366.858 119.273 -75.9785 122.762 -1236.91 GPRESSAVG: 1483800 782.17 95.7306 -54.9867 106.255 366.382 124.495 -85.5434 129.308 -1241.91 ENERGY: 1483800 6457.0850 12280.8796 5001.9302 240.3213 -113447.6906 1260.3939 2.1179 0.0000 35242.6024 -52962.3604 308.7738 -88204.9628 -52775.3171 309.2915 -12165.0009 -150.9239 455875.7709 -30.2295 -31.1190 SMD 1483900 -20.5505 -8.2967 -7.58556 0 0 -130.304 PRESSURE: 1483900 -11047.6 375.157 -323.244 375.157 -11852 35.7991 -340.327 48.9351 -12995.7 GPRESSURE: 1483900 835.119 351.479 -206.514 201.747 403.114 18.0432 -271.452 29.4603 -973.909 PRESSAVG: 1483900 846.768 165.973 -72.4781 165.973 425.803 80.7297 -93.0082 92.9751 -1251.22 GPRESSAVG: 1483900 842.27 176.064 -86.4109 150.605 423.267 75.2034 -77.8833 86.294 -1242.22 ENERGY: 1483900 6257.8504 12334.4986 5041.2338 252.6317 -113297.6441 1223.1412 2.0496 0.0000 35200.1635 -52986.0753 308.4019 -88186.2388 -52792.8966 309.8202 -11965.0897 88.1079 455302.0149 7.1161 7.7719 SMD 1484000 -20.1937 -8.50312 -7.61958 0 0 -128.01 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1484000 -11660.5 156.186 -162.535 156.186 -11704.3 244.769 -184.772 255.46 -13669.7 GPRESSURE: 1484000 729.19 207.011 -113.285 179.159 189.066 231.863 -229.671 -29.0384 -1417.5 PRESSAVG: 1484000 818.871 66.197 -60.7378 66.197 430.61 1.0968 -81.9106 13.0412 -1201.71 GPRESSAVG: 1484000 818.905 70.0688 -59.3459 63.5995 433.795 2.83496 -72.9635 17.3471 -1199.21 TIMING: 1484000 CPU: 34524.9, 0.0231698/step Wall: 34524.9, 0.0231698/step, 29.0652 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1484000 6314.2711 12328.3872 4975.2211 248.2609 -113303.4236 995.8055 1.3576 0.0000 35406.5414 -53033.5789 310.2101 -88440.1203 -52845.0851 309.6868 -12344.8188 -166.4155 456041.0141 15.9233 17.8304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1484000 WRITING COORDINATES TO DCD FILE AT STEP 1484000 WRITING COORDINATES TO RESTART FILE AT STEP 1484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1484000 FINISHED WRITING RESTART VELOCITIES SMD 1484100 -20.9171 -8.07292 -7.39201 0 0 -143.89 PRESSURE: 1484100 -10873.5 -23.0157 97.7631 -23.0157 -11665.8 -191.487 78.843 -198.601 -13447.5 GPRESSURE: 1484100 945.348 -14.4833 134.423 -121.456 444.866 -72.7206 -118.151 -92.5576 -1256.19 PRESSAVG: 1484100 733.826 31.6001 -7.27312 31.6001 467.119 68.5594 -27.9435 67.0641 -1259.33 GPRESSAVG: 1484100 741.661 30.8349 8.10264 40.1428 459.659 59.2105 -45.0904 65.8143 -1260.2 ENERGY: 1484100 6314.8949 12273.6979 5013.1692 244.9055 -113327.7369 1099.8476 1.6654 0.0000 35278.1690 -53101.3875 309.0854 -88379.5565 -52910.5995 309.2555 -11995.5870 44.6749 455391.3986 -19.4603 -19.6269 SMD 1484200 -20.656 -8.27262 -7.53876 0 0 -133.764 PRESSURE: 1484200 -10778.5 338.202 266.614 338.202 -11754.1 12.5099 250.99 -3.18591 -13569.5 GPRESSURE: 1484200 1045.27 23.5283 145.634 248.249 493.585 25.1071 143.819 50.1044 -1336.49 PRESSAVG: 1484200 842.655 97.7373 -36.7185 97.7373 513.544 -111.362 -52.4404 -123.196 -1317.22 GPRESSAVG: 1484200 841.771 95.4527 -45.8711 96.4718 514.037 -91.9898 -53.4876 -120.636 -1313.98 ENERGY: 1484200 6321.7466 12259.8910 5029.1082 243.7048 -113371.3675 1168.7955 1.4007 0.0000 35326.7240 -53019.9967 309.5108 -88346.7207 -52835.2607 308.9903 -12034.0331 67.4554 455977.5628 12.9923 13.9428 LDB: ============= START OF LOAD BALANCING ============== 34574 LDB: ============== END OF LOAD BALANCING =============== 34574 SMD 1484300 -20.2782 -7.85745 -7.83941 0 0 -112.945 PRESSURE: 1484300 -11215.8 -11.0594 -189.135 -11.0594 -12238.9 -79.0091 -208.39 -83.9261 -13709.4 GPRESSURE: 1484300 759.843 44.2166 -122.95 -81.7965 206.886 -44.778 -57.4404 -12.5159 -1758.54 PRESSAVG: 1484300 760.365 41.0104 -35.6141 41.0104 421.503 -21.7439 -51.088 -32.5286 -1200.84 GPRESSAVG: 1484300 760.671 48.2858 -32.64 38.193 428.564 -31.2616 -38.7117 -36.043 -1199.46 ENERGY: 1484300 6418.2215 12301.9569 5058.8739 229.1545 -113199.7390 1077.1773 1.6283 0.0000 35146.7399 -52965.9867 307.9339 -88112.7266 -52784.7834 308.9191 -12388.0582 -263.9375 456751.6716 -6.3249 -3.4087 LDB: ============= START OF LOAD BALANCING ============== 34576.3 LDB: TIME 34576.3 LOAD: AVG 1.53946 MAX 1.6 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25554 LDB: TIME 34576.3 LOAD: AVG 1.53946 MAX 1.6 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25554 LDB: ============== END OF LOAD BALANCING =============== 34576.3 SMD 1484400 -20.1288 -7.82574 -8.3384 0 0 -78.3447 PRESSURE: 1484400 -10901 411.116 11.794 411.116 -11480.5 273.827 -16.7228 254.023 -13297.9 GPRESSURE: 1484400 1000.51 254.288 183.403 167.563 733.506 -78.7122 -13.6617 -66.7914 -1186.37 PRESSAVG: 1484400 796.783 90.9203 -79.7673 90.9203 386.129 -38.455 -102.784 -50.8697 -1188.34 GPRESSAVG: 1484400 798.179 75.8547 -80.9045 103.055 389.855 -38.1037 -107.342 -49.7876 -1196.25 ENERGY: 1484400 6359.7189 12276.0128 5039.9782 226.1454 -113389.0447 1312.8227 2.6201 0.0000 35313.1832 -52858.5634 309.3921 -88171.7466 -52680.5136 309.3291 -11893.1284 182.5502 455805.6278 -1.8091 -2.7404 SMD 1484500 -20.0699 -8.3191 -8.20309 0 0 -87.8152 PRESSURE: 1484500 -11594.2 106.359 -125.856 106.359 -11946.7 55.6957 -151.081 40.7447 -13043.7 GPRESSURE: 1484500 648.985 22.3228 -53.0877 84.248 330.589 90.8697 -63.6503 63.6914 -1090.49 PRESSAVG: 1484500 853.454 127.386 16.5951 127.386 354.797 52.6221 -11.9465 34.9927 -1208.91 GPRESSAVG: 1484500 849.558 137.578 16.7516 121.837 354.217 58.5956 -16.3295 30.3083 -1206.08 ENERGY: 1484500 6399.4607 12311.7362 5036.7454 253.9681 -113449.6423 1252.4208 2.1885 0.0000 35394.9387 -52798.1839 310.1084 -88193.1226 -52612.5712 309.7347 -12194.8451 -36.9721 455433.6846 -0.2197 -0.7696 SMD 1484600 -20.2721 -8.50973 -7.96568 0 0 -104.38 PRESSURE: 1484600 -11500.7 286.189 -266.896 286.189 -12131 286.322 -291.254 281.695 -13137.4 GPRESSURE: 1484600 856.973 149.336 -75.3327 183.111 258.453 268.488 -74.1943 335.66 -1065.78 PRESSAVG: 1484600 759.447 111.455 -12.969 111.455 388.845 82.388 -38.4274 74.0739 -1179.04 GPRESSAVG: 1484600 761.164 107.386 -14.0222 111.196 384.524 84.1749 -42.6964 82.4437 -1173.72 ENERGY: 1484600 6295.7968 12338.9845 5028.1905 245.6157 -113493.4058 1362.9888 1.3960 0.0000 35310.0319 -52910.4016 309.3645 -88220.4335 -52728.1950 309.8973 -12256.3789 16.5474 455570.7708 -10.2504 -9.3450 SMD 1484700 -20.2542 -8.23975 -7.9882 0 0 -102.885 PRESSURE: 1484700 -11543 -413.714 -223.836 -413.714 -11596 168.918 -245.055 168.587 -13299.4 GPRESSURE: 1484700 911.653 -159.111 14.9969 -121.185 642.038 251.602 -40.5292 181.745 -1110.21 PRESSAVG: 1484700 759.338 58.0206 -20.0947 58.0206 380.58 86.2473 -40.1727 84.9976 -1140.97 GPRESSAVG: 1484700 764.524 48.8149 -23.166 59.7933 382.376 83.1214 -27.0629 84.0586 -1145.21 ENERGY: 1484700 6264.2160 12401.3543 5050.9932 267.1397 -113382.3268 1239.1095 1.0528 0.0000 35245.4157 -52913.0457 308.7984 -88158.4614 -52719.6609 309.6197 -12146.1409 147.8264 456176.2886 -0.3502 0.5635 SMD 1484800 -20.375 -8.24403 -8.13687 0 0 -92.6243 PRESSURE: 1484800 -11884.3 -683.597 -205.841 -683.597 -11770.6 -178.971 -226.485 -181.792 -13600.7 GPRESSURE: 1484800 543.735 -66.8857 -115.443 -224.734 501.672 -46.7342 -251.586 97.487 -1442.94 PRESSAVG: 1484800 693.821 -21.5052 -111.844 -21.5052 466.917 68.6306 -133.159 67.4903 -1191.17 GPRESSAVG: 1484800 692.505 -7.3707 -119.361 -23.2189 463.204 59.9519 -138.657 67.607 -1193 ENERGY: 1484800 6354.1460 12183.0965 5077.5562 251.0615 -113109.5627 1089.7031 1.0731 0.0000 35279.0617 -52873.8645 309.0932 -88152.9263 -52690.7397 309.6256 -12418.5089 -132.5124 457271.5405 -10.1437 -12.4310 SMD 1484900 -20.414 -7.81912 -8.25483 0 0 -84.4983 PRESSURE: 1484900 -11539.7 -453.629 -163.163 -453.629 -11785.1 -5.40393 -194.506 -11.6626 -13083.4 GPRESSURE: 1484900 667.522 -136.919 1.58466 -212.42 268.169 103.853 -161.345 95.522 -1112.77 PRESSAVG: 1484900 821.824 -91.9855 -91.0852 -91.9855 373.968 190.757 -112.258 188.163 -1105.98 GPRESSAVG: 1484900 822.193 -97.3009 -72.7514 -97.8559 379.929 188.857 -115.1 189.347 -1103.32 ENERGY: 1484900 6391.8960 12313.7274 5012.9669 241.5438 -113466.7593 1280.2978 2.5102 0.0000 35303.0289 -52920.7883 309.3032 -88223.8172 -52736.3848 309.4846 -12136.0861 -59.0267 455919.4393 29.9382 32.9327 SMD 1485000 -20.3103 -7.50489 -8.02867 0 0 -100.281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1485000 -11891.1 -116.854 -575.277 -116.854 -11931.5 442.161 -596.79 435.205 -13037 GPRESSURE: 1485000 573.492 -183.764 -155.329 -118.429 311.293 348.372 -205.655 150.561 -1276.52 PRESSAVG: 1485000 531.835 -92.2606 -121.644 -92.2606 444.581 178.395 -144.924 170.95 -961.377 GPRESSAVG: 1485000 535.298 -88.2604 -125.599 -99.2238 433.645 186.542 -136.947 152.027 -966.992 TIMING: 1485000 CPU: 34548.3, 0.023374/step Wall: 34548.3, 0.023374/step, 29.3149 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1485000 6349.3243 12223.2329 5016.2484 241.5339 -113032.2621 1118.2383 1.4801 0.0000 35136.5609 -52945.6434 307.8447 -88082.2043 -52763.4999 308.6850 -12286.5453 -130.5791 457259.8920 5.0129 0.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1485000 WRITING COORDINATES TO DCD FILE AT STEP 1485000 WRITING COORDINATES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART VELOCITIES SMD 1485100 -20.8484 -7.81564 -8.05527 0 0 -98.5025 PRESSURE: 1485100 -11289.4 -181.683 -144.919 -181.683 -11580.5 -6.18377 -170.166 -10.4705 -13491.4 GPRESSURE: 1485100 890.342 -0.115542 107.663 -133.387 735.215 -210.17 71.905 -122.901 -1399.79 PRESSAVG: 1485100 753.135 -127.761 -32.5943 -127.761 375.15 85.4869 -55.1551 81.0763 -1164.81 GPRESSAVG: 1485100 747.927 -127.907 -32.7134 -125.538 378.403 86.7441 -65.3403 98.5952 -1159.67 ENERGY: 1485100 6480.9774 12357.4861 5024.8141 237.1319 -113679.7576 1451.7594 2.3585 0.0000 35169.6384 -52955.5918 308.1345 -88125.2303 -52771.1829 309.1622 -12120.4374 75.2560 454920.3690 -12.1740 -11.1123 SMD 1485200 -20.841 -7.96258 -8.22423 0 0 -86.8331 PRESSURE: 1485200 -10776.3 -291.922 -727.662 -291.922 -11185.9 301.734 -755.086 293.51 -12758.1 GPRESSURE: 1485200 1284.09 -98.6737 -204.887 -149.736 779.644 109.761 -235.962 136.569 -866.063 PRESSAVG: 1485200 729.816 -101.47 -34.2524 -101.47 466.216 145.697 -58.2616 141.521 -1123.61 GPRESSAVG: 1485200 727.9 -88.9656 -32.4317 -98.9226 459.305 139.832 -58.7293 144.138 -1124.08 ENERGY: 1485200 6321.9498 12298.5213 4981.9033 261.4427 -113100.0126 1134.5468 3.1941 0.0000 35114.4923 -52983.9623 307.6513 -88098.4546 -52802.4280 309.3699 -11573.4395 399.2247 456039.0941 24.1400 21.0433 SMD 1485300 -20.4734 -7.67722 -8.26687 0 0 -83.9394 PRESSURE: 1485300 -11442.7 -210.163 163.579 -210.163 -12680 446.666 139.504 433.214 -12987.1 GPRESSURE: 1485300 563.238 -129.379 314.913 -226.354 -171.53 209.113 239.169 169.559 -999.557 PRESSAVG: 1485300 696.166 -85.9667 23.897 -85.9667 280.844 66.4127 -2.75664 50.1761 -1027.01 GPRESSAVG: 1485300 694.043 -103.144 26.9318 -85.5019 294.98 68.6665 -4.45286 40.0142 -1029.15 ENERGY: 1485300 6442.0143 12177.3195 4999.6441 250.0507 -113457.0013 1177.8415 2.6298 0.0000 35415.3040 -52992.1975 310.2869 -88407.5015 -52801.8000 309.6101 -12369.9058 -202.6165 455656.0552 -16.6660 -13.3741 SMD 1485400 -20.6075 -7.75503 -7.7584 0 0 -119.337 PRESSURE: 1485400 -11816.7 -93.1634 -311.581 -93.1634 -11983.2 -210.886 -324.219 -222.383 -13461.2 GPRESSURE: 1485400 371.634 -5.0632 -200.815 23.9549 338.986 -20.1689 -211.21 22.5818 -1366.55 PRESSAVG: 1485400 607.767 -50.2496 -79.284 -50.2496 455.996 95.8957 -97.5942 84.0938 -1050.09 GPRESSAVG: 1485400 617.625 -47.1796 -86.4736 -51.7845 456.452 105.453 -95.6532 85.4806 -1045.76 ENERGY: 1485400 6441.9757 12376.4099 4961.2620 236.3280 -113362.9516 1198.5890 1.0382 0.0000 35145.7755 -53001.5732 307.9254 -88147.3488 -52820.1171 309.4913 -12420.3631 -218.6433 455450.0919 4.5593 9.4395 SMD 1485500 -21.0373 -7.75517 -7.74997 0 0 -119.993 PRESSURE: 1485500 -11440.1 -229.009 -265.091 -229.009 -11750.9 283.83 -280.075 288.452 -12872.6 GPRESSURE: 1485500 732.718 -160.3 -100.972 40.0141 651.494 129.389 -125.019 326.58 -533.474 PRESSAVG: 1485500 668.876 30.2487 -103.604 30.2487 366.484 71.1975 -118.029 69.9547 -992.155 GPRESSAVG: 1485500 663.22 27.5778 -93.7124 41.2854 376.303 68.1671 -112.628 66.8298 -990.66 ENERGY: 1485500 6291.9644 12395.5253 5055.6811 230.2447 -113625.4943 1326.1778 2.1830 0.0000 35277.5792 -53046.1389 309.0802 -88323.7181 -52855.3056 309.4624 -12021.2177 283.5793 454553.2401 14.4016 16.2876 SMD 1485600 -21.382 -8.15851 -7.59511 0 0 -130.821 PRESSURE: 1485600 -11150.9 307.313 40.256 307.313 -12324.5 194.519 24.1782 194.868 -14030.7 GPRESSURE: 1485600 817.395 305.457 178.925 416.419 190.122 80.8504 295.431 17.3363 -1380.94 PRESSAVG: 1485600 682.314 52.3831 41.9837 52.3831 367.127 103.994 28.5533 108.218 -1099.77 GPRESSAVG: 1485600 687.907 56.5929 40.807 50.2277 365.307 97.3952 32.4231 113.709 -1106.15 ENERGY: 1485600 6483.5646 12364.6289 4964.8591 253.1219 -113369.6455 1287.9293 2.3599 0.0000 34895.9149 -53117.2670 305.7363 -88013.1819 -52932.1092 308.8728 -12502.0050 -124.4732 455955.8614 -16.7762 -17.6452 SMD 1485700 -20.7714 -8.14424 -8.04501 0 0 -99.6324 PRESSURE: 1485700 -11356.9 -331.006 74.4091 -331.006 -11882.9 240.42 62.3086 232.983 -13845.1 GPRESSURE: 1485700 768.711 16.0189 -27.4029 -17.6511 647.793 74.6504 99.1639 163.951 -1275.69 PRESSAVG: 1485700 839.559 42.9449 21.2078 42.9449 394.528 42.415 4.80969 38.3702 -1157.67 GPRESSAVG: 1485700 833.153 38.1438 12.0254 36.2181 389.417 41.3469 1.72862 42.1057 -1160.32 ENERGY: 1485700 6375.4898 12289.4775 4991.8325 257.5998 -113631.8986 1366.1827 0.9619 0.0000 35278.4951 -53071.8593 309.0882 -88350.3544 -52889.6861 309.2142 -12361.6591 46.9366 455836.0187 25.4716 20.7512 SMD 1485800 -20.5583 -8.35563 -8.15024 0 0 -92.3904 PRESSURE: 1485800 -11396.3 -174.969 -497.315 -174.969 -11501.5 125.24 -507.824 113.067 -13554.8 GPRESSURE: 1485800 739.626 -133.329 20.9079 122.295 551.087 333.606 -231.82 122.024 -1335.95 PRESSAVG: 1485800 820.256 58.1787 -41.3403 58.1787 461.398 55.1269 -51.1443 47.8261 -1277.37 GPRESSAVG: 1485800 817.254 63.8428 -38.9991 67.2989 447.324 53.5751 -58.5783 47.5108 -1275.29 ENERGY: 1485800 6502.5142 12335.7394 5042.0215 237.7696 -113459.9163 1247.6317 2.0251 0.0000 34981.2240 -53110.9907 306.4837 -88092.2147 -52928.3590 309.3168 -12150.8664 -15.0801 457043.2257 1.4266 -3.5694 SMD 1485900 -20.4828 -8.34027 -7.98114 0 0 -104.208 PRESSURE: 1485900 -11081.1 2.7687 -392.326 2.7687 -11688.1 -14.5923 -420.031 -25.3039 -13026.4 GPRESSURE: 1485900 1221.19 68.8838 -52.2294 45.8038 521.344 213.769 -259.782 198.116 -1008.95 PRESSAVG: 1485900 750.542 21.3234 -6.21251 21.3234 410.76 92.6032 -24.3657 78.7954 -1153.31 GPRESSAVG: 1485900 752.067 17.4916 -7.48296 9.10689 411.669 95.6848 -17.5046 72.1874 -1150.12 ENERGY: 1485900 6330.3630 12128.1754 5048.4826 252.2023 -113470.2411 1346.4032 2.7178 0.0000 35244.0085 -53117.8882 308.7861 -88361.8967 -52937.1990 308.3173 -11931.8719 244.5292 456586.3484 2.6631 4.5377 SMD 1486000 -20.4133 -8.60475 -7.6006 0 0 -130.717 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1486000 -11231.3 186.965 -301.992 186.965 -11618 -346.978 -323.237 -355.777 -13190.8 GPRESSURE: 1486000 856.21 225.789 -121.428 262.423 540.688 -158.571 -55.5595 -224.165 -1228.65 PRESSAVG: 1486000 739.144 11.7109 -141.672 11.7109 387.692 -34.0698 -167.337 -45.5185 -1161.72 GPRESSAVG: 1486000 743.345 9.42556 -135.454 14.5595 400.048 -38.8713 -168.67 -48.2821 -1165.45 TIMING: 1486000 CPU: 34571.7, 0.0233958/step Wall: 34571.7, 0.0233958/step, 29.3357 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1486000 6457.7057 12209.2163 4991.9867 254.8514 -113489.5954 1293.1178 1.7154 0.0000 35207.3123 -53073.6897 308.4646 -88281.0020 -52891.0903 309.2979 -12013.3755 56.0814 456005.9670 -11.6279 -7.3506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1486000 WRITING COORDINATES TO DCD FILE AT STEP 1486000 WRITING COORDINATES TO RESTART FILE AT STEP 1486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1486000 FINISHED WRITING RESTART VELOCITIES SMD 1486100 -20.1753 -8.35879 -7.78984 0 0 -117.639 PRESSURE: 1486100 -11574.3 -306.657 -246.289 -306.657 -11600 -43.8268 -279.351 -51.7671 -13670.4 GPRESSURE: 1486100 582.442 -185.652 -168.556 -56.2515 336.32 -119.724 -201.715 -179.78 -1525.39 PRESSAVG: 1486100 680.18 28.8141 -113.671 28.8141 433.69 102.165 -136.99 94.0141 -1122.18 GPRESSAVG: 1486100 684.182 32.4966 -114.873 30.193 427.031 96.3685 -134.206 96.0779 -1117.75 ENERGY: 1486100 6390.2761 12169.7239 5051.5156 231.0282 -113123.2183 1137.7627 2.9894 0.0000 35145.6155 -52994.3068 307.9240 -88139.9223 -52807.4435 308.4694 -12281.5575 -202.2101 456732.1799 -2.7700 -2.1791 SMD 1486200 -20.09 -7.97144 -8.01119 0 0 -102.33 PRESSURE: 1486200 -11551.9 -126.164 -396.356 -126.164 -11478 -280.359 -421.91 -284.426 -13772.9 GPRESSURE: 1486200 817.49 -32.7826 -124.909 -41.7694 804.393 -224.262 -295.546 -269.823 -1076.14 PRESSAVG: 1486200 704.767 59.2135 -202.119 59.2135 559.344 -18.2367 -236.539 -23.7207 -1277.25 GPRESSAVG: 1486200 697.096 64.6738 -197.779 54.1817 561.044 -7.18806 -246.081 -23.7927 -1265.47 ENERGY: 1486200 6355.1850 12301.0412 5001.8262 270.9438 -113608.5284 1224.7557 2.5581 0.0000 35415.0102 -53037.2081 310.2843 -88452.2184 -52844.4717 308.9630 -12267.5949 181.9141 455588.9586 -4.3785 -2.4441 SMD 1486300 -20.5623 -8.28643 -7.98148 0 0 -104.463 PRESSURE: 1486300 -11586.9 -411.986 -242.625 -411.986 -11598.3 -107.02 -266.648 -101.211 -13612.2 GPRESSURE: 1486300 563.052 -299.474 -113.631 -219.531 396.471 78.2842 -275.108 -81.2911 -1432.91 PRESSAVG: 1486300 663.633 75.1699 -89.761 75.1699 623.681 -70.6063 -115.091 -68.2863 -1178.19 GPRESSAVG: 1486300 659.14 59.9895 -110.236 84.4795 621.209 -57.8633 -105.807 -62.8293 -1181.3 ENERGY: 1486300 6334.0148 12256.7889 5021.7049 246.6865 -113276.4610 1204.0285 1.7136 0.0000 35187.7746 -53023.7491 308.2934 -88211.5237 -52837.1981 309.2799 -12265.7902 -157.7954 455953.9116 36.3750 33.0175 SMD 1486400 -20.8204 -8.48167 -7.84607 0 0 -113.941 PRESSURE: 1486400 -11888.8 467.151 -167.486 467.151 -11654.1 -229.175 -180.896 -227.473 -13307.8 GPRESSURE: 1486400 470.231 353.974 154.4 351.764 558.951 -66.146 -185.963 -255.49 -1408.05 PRESSAVG: 1486400 700.072 123.611 -82.2306 123.611 535.743 -4.00912 -103.119 -3.12408 -1188.05 GPRESSAVG: 1486400 702.213 145.499 -70.3873 110.011 542.442 -17.2496 -114.798 3.83567 -1198.96 ENERGY: 1486400 6346.4182 12381.0669 4992.5648 258.3125 -113266.8998 1131.3188 0.5301 0.0000 35181.8305 -52974.8580 308.2413 -88156.6885 -52790.8646 309.4467 -12283.6099 -126.2905 456055.3770 15.9221 15.2323 SMD 1486500 -20.5263 -8.29657 -7.85696 0 0 -113.253 PRESSURE: 1486500 -11591.3 -9.05904 -60.5681 -9.05904 -11603.3 301.432 -76.2438 300.019 -13335.3 GPRESSURE: 1486500 739.574 225.134 63.5468 32.2992 557.902 266.388 -60.7615 309.04 -1270.83 PRESSAVG: 1486500 640.872 49.0894 -122.773 49.0894 575.077 -7.51512 -135.721 -7.61349 -1217.02 GPRESSAVG: 1486500 644.56 40.2641 -115.795 58.849 569.179 -4.4487 -133.599 -17.0466 -1214.79 ENERGY: 1486500 6424.4785 12224.3825 4952.3071 245.8517 -113018.0180 1099.7405 0.8285 0.0000 35086.7885 -52983.6408 307.4086 -88070.4293 -52802.0917 308.7952 -12176.6096 8.8817 457278.6307 -0.3580 -0.3498 SMD 1486600 -20.1252 -7.96159 -7.44666 0 0 -141.83 PRESSURE: 1486600 -11135.8 251.931 94.8077 251.931 -11839 43.5411 82.7165 43.593 -13198.6 GPRESSURE: 1486600 1117.72 379.042 65.6399 129.638 427.219 -108.375 55.6533 218.77 -1314.39 PRESSAVG: 1486600 724.616 118.361 -65.778 118.361 443.486 30.4215 -79.7557 29.789 -1117.09 GPRESSAVG: 1486600 727.524 114.021 -81.2725 121.84 436.899 13.3572 -74.8682 36.6435 -1118.23 ENERGY: 1486600 6391.7175 12140.4335 5055.1772 260.1178 -113129.9388 1159.7126 1.1859 0.0000 35149.1797 -52972.4145 307.9553 -88121.5942 -52786.4530 308.7048 -12057.7994 76.8513 455851.5495 17.0054 15.3980 SMD 1486700 -20.4006 -7.73817 -7.60532 0 0 -130.876 PRESSURE: 1486700 -10964.1 -79.3793 -123.56 -79.3793 -11758.8 -135.99 -140.554 -129.967 -13567.5 GPRESSURE: 1486700 1136.8 8.18418 93.8843 -63.1806 499.308 -9.43967 50.7926 110.315 -1173.09 PRESSAVG: 1486700 723.204 72.4593 -42.3557 72.4593 350.629 83.6193 -57.3998 87.2125 -1047.35 GPRESSAVG: 1486700 716.567 79.5779 -43.8799 64.5732 361.539 96.2006 -56.3305 90.1219 -1049.25 ENERGY: 1486700 6370.3152 12194.6393 4973.1850 230.7834 -113501.0852 1404.7189 1.1369 0.0000 35328.0028 -52998.3037 309.5220 -88326.3065 -52811.4551 309.4077 -12096.7961 154.3384 455386.3304 8.8283 9.6189 SMD 1486800 -20.8452 -8.30814 -7.74084 0 0 -121.53 PRESSURE: 1486800 -11560.2 255.59 -114.537 255.59 -12152.6 29.9533 -131.711 31.9664 -13307.6 GPRESSURE: 1486800 630.276 107.739 164.559 159.928 274.015 140.425 4.36419 31.4222 -1260.85 PRESSAVG: 1486800 730.803 -11.5479 -90.3152 -11.5479 483.21 -57.2276 -102.461 -53.2678 -1088.89 GPRESSAVG: 1486800 737.998 -16.8816 -77.6533 -6.48747 476.751 -60.1826 -98.9588 -68.4199 -1086.59 ENERGY: 1486800 6368.3528 12139.3000 5018.1533 236.8360 -113341.5012 1285.3676 0.7699 0.0000 35374.8787 -52917.8428 309.9327 -88292.7215 -52731.0695 309.5101 -12340.1629 -118.8524 456440.1243 41.7086 42.7184 SMD 1486900 -21.107 -8.1794 -7.56497 0 0 -133.819 PRESSURE: 1486900 -11385.7 -108.924 -99.5658 -108.924 -12543.4 12.2291 -114.004 -0.112733 -12699.1 GPRESSURE: 1486900 694.761 -192.312 -83.0778 -9.94354 -12.4487 261.006 25.3395 155.266 -701.781 PRESSAVG: 1486900 653.948 30.0536 -15.4413 30.0536 341.36 21.7022 -31.2202 16.7942 -1035.32 GPRESSAVG: 1486900 646.104 32.1723 -20.5617 24.2124 347.469 29.0213 -33.9857 21.8505 -1037.96 ENERGY: 1486900 6355.0606 12117.8319 5060.2406 257.8791 -113206.0422 1199.6141 1.2929 0.0000 35222.7632 -52991.3599 308.5999 -88214.1231 -52800.8830 308.8384 -12209.3864 -6.4895 456279.7296 -13.3390 -14.7941 SMD 1487000 -20.75 -8.41113 -7.70018 0 0 -124.494 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1487000 -10960.9 -191.542 42.8777 -191.542 -11832.5 -130.908 36.484 -136.651 -12731.3 GPRESSURE: 1487000 1241.76 -7.44367 126.547 -165.539 630.272 -132.492 84.545 73.9476 -718.846 PRESSAVG: 1487000 718.116 83.4531 -7.11951 83.4531 385.212 -81.1309 -14.6196 -92.0624 -1098.25 GPRESSAVG: 1487000 721.227 79.952 -0.52837 85.3913 381.117 -89.401 -16.1514 -88.2233 -1096.58 TIMING: 1487000 CPU: 34595, 0.0233718/step Wall: 34595, 0.0233718/step, 29.2992 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1487000 6379.4593 12166.2321 4975.0092 247.9797 -113362.8176 1307.1391 0.9006 0.0000 35285.6709 -53000.4267 309.1511 -88286.0976 -52816.9390 307.7851 -11841.5509 384.3963 455744.0215 1.6930 1.9223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1487000 WRITING COORDINATES TO DCD FILE AT STEP 1487000 WRITING COORDINATES TO RESTART FILE AT STEP 1487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1487000 FINISHED WRITING RESTART VELOCITIES SMD 1487100 -20.2024 -8.01099 -7.91512 0 0 -109.63 PRESSURE: 1487100 -11098 -45.3753 -110.386 -45.3753 -11615.3 354.918 -120.937 342.484 -13579.7 GPRESSURE: 1487100 746.873 136.443 -100.848 122.667 544.61 129.483 33.9538 -94.4443 -1452.65 PRESSAVG: 1487100 773.389 34.0877 -96.777 34.0877 410.912 44.4039 -104.271 36.216 -1161.6 GPRESSAVG: 1487100 780.451 32.2651 -99.771 41.7203 404.464 51.0666 -99.7905 32.4797 -1162.3 ENERGY: 1487100 6383.5118 12199.2734 4996.9236 232.8112 -113453.5538 1352.0164 1.0971 0.0000 35275.6205 -53012.2998 309.0630 -88287.9203 -52829.3174 309.9745 -12097.6555 -53.7217 456305.1372 7.5685 7.5372 SMD 1487200 -20.3522 -8.19805 -8.02563 0 0 -102.021 PRESSURE: 1487200 -11247.5 -215.334 -220.573 -215.334 -11707.9 544.156 -233.854 523.07 -13512.2 GPRESSURE: 1487200 592.991 117.468 -189.666 -71.5364 330.796 395.916 -38.872 345.794 -1245.43 PRESSAVG: 1487200 829.381 -3.3546 -44.5578 -3.3546 303.312 106.476 -54.1372 88.0162 -1114 GPRESSAVG: 1487200 819.955 -2.85483 -43.4016 -2.14552 313.14 102.921 -61.9338 79.6424 -1106.58 ENERGY: 1487200 6407.6773 12133.4666 5027.8262 241.9037 -113024.7929 1107.1949 2.2734 0.0000 35082.1122 -53022.3386 307.3676 -88104.4508 -52838.3587 309.1708 -12155.8599 -107.2161 456991.6034 6.2320 8.8379 SMD 1487300 -20.407 -8.44048 -8.116 0 0 -95.8116 PRESSURE: 1487300 -11587.1 -238.758 -425.319 -238.758 -11530.8 190.606 -445.049 170.895 -12956.6 GPRESSURE: 1487300 631.243 91.3583 -233.802 -23.6043 442.395 79.4009 -188.741 102.833 -675.993 PRESSAVG: 1487300 741.079 153.358 -9.83495 153.358 443.673 109.403 -26.7848 90.0308 -1201.17 GPRESSAVG: 1487300 754.967 146.126 -14.0168 150.409 435.554 110.994 -17.2958 96.906 -1208.11 ENERGY: 1487300 6380.3281 12283.2572 5011.3900 252.5554 -113658.8251 1441.5874 1.9540 0.0000 35200.1488 -53087.6042 308.4018 -88287.7530 -52903.8371 308.8685 -12024.8185 132.5482 456427.0362 -5.4733 -5.8626 SMD 1487400 -20.6767 -8.83231 -8.19638 0 0 -90.2962 PRESSURE: 1487400 -12319.1 91.0981 -261.785 91.0981 -11579.6 173.993 -274.586 157.455 -13487.5 GPRESSURE: 1487400 347.506 64.1731 -269.492 111.699 312.216 -28.5634 -199.942 44.4577 -886.044 PRESSAVG: 1487400 662.993 18.3446 -24.3644 18.3446 375.614 116.456 -37.5093 97.9614 -1103.64 GPRESSAVG: 1487400 658.048 22.9341 -19.3964 8.7728 369.353 108.743 -34.3768 103.679 -1098.77 ENERGY: 1487400 6487.9421 12169.4432 5022.1995 244.1893 -113268.3607 1280.2154 1.2264 0.0000 35028.3890 -53034.7558 306.8970 -88063.1448 -52855.9847 308.4026 -12462.0887 -75.4407 458672.5497 -21.6774 -23.7884 SMD 1487500 -20.4733 -8.77402 -8.07297 0 0 -98.9403 PRESSURE: 1487500 -11334.9 436.142 34.5059 436.142 -11072 157.367 15.4867 136.954 -12552.7 GPRESSURE: 1487500 929.337 112.418 -57.4751 208.378 1163.66 -45.3516 -16.7414 11.6054 -547.538 PRESSAVG: 1487500 560.643 -6.75664 -32.1852 -6.75664 432.643 62.2147 -52.0015 44.367 -927.488 GPRESSAVG: 1487500 559.365 0.86508 -37.3209 5.42502 445.491 71.3131 -52.593 36.425 -939.239 ENERGY: 1487500 6468.7536 12183.1239 5046.3891 266.1023 -113372.2665 1418.6206 2.1240 0.0000 35089.1710 -52897.9820 307.4295 -87987.1530 -52722.6649 308.5421 -11653.1802 515.1531 457279.8095 21.9324 21.8725 SMD 1487600 -20.8103 -8.4438 -7.75225 0 0 -121.293 PRESSURE: 1487600 -11713.7 -30.242 -218.148 -30.242 -11618.6 28.2902 -240.784 9.49179 -13246.3 GPRESSURE: 1487600 645.115 -69.0054 -143.458 -146.881 289.077 -11.2016 -173.801 34.3676 -1322.46 PRESSAVG: 1487600 686.075 100.672 -79.8553 100.672 448.02 -17.2385 -99.9648 -39.9308 -1048.15 GPRESSAVG: 1487600 684.124 90.5151 -73.2186 105.508 442.278 -19.558 -102.719 -32.3306 -1050.05 ENERGY: 1487600 6431.9555 12139.4575 4969.6239 240.8332 -113250.2122 1258.2911 2.5853 0.0000 35240.8378 -52966.6278 308.7583 -88207.4656 -52776.8750 308.7114 -12192.8339 -129.4238 458057.4035 28.6472 25.4493 SMD 1487700 -20.7441 -7.82268 -7.7518 0 0 -121.394 PRESSURE: 1487700 -10949.1 242.045 -91.8947 242.045 -11256.2 -232.43 -111.77 -257.868 -12751.5 GPRESSURE: 1487700 1244.83 29.0774 -99.2822 169.973 718.036 -237.372 115.864 -225.058 -755.144 PRESSAVG: 1487700 809.279 3.08171 -116.129 3.08171 421.389 -24.2928 -134.987 -45.7624 -1222.69 GPRESSAVG: 1487700 803.646 11.0682 -121.683 -12.442 426.017 -21.7629 -127.786 -57.0137 -1213.57 ENERGY: 1487700 6308.2495 12193.0186 5077.1113 247.0689 -113314.6996 1353.1795 2.7140 0.0000 35244.6832 -52888.6746 308.7920 -88133.3578 -52704.8715 309.3066 -11652.2615 402.5757 457239.8827 2.6592 5.3656 SMD 1487800 -20.5333 -7.72491 -7.28996 0 0 -153.551 PRESSURE: 1487800 -11794.4 260.452 -335.577 260.452 -11328.5 -327.534 -355.014 -349.639 -13543.2 GPRESSURE: 1487800 432.471 324.764 -307.283 262.874 698.332 -215.506 -97.2411 -56.7635 -1700.58 PRESSAVG: 1487800 685.897 148.012 73.5754 148.012 389.214 -40.9307 56.059 -64.1187 -1024.93 GPRESSAVG: 1487800 691.776 144.359 74.6327 153.069 381.836 -29.628 46.3749 -57.5 -1024.91 ENERGY: 1487800 6519.3111 12176.8644 5052.6692 258.6961 -112999.4060 1022.4942 3.0595 0.0000 34944.2960 -53022.0156 306.1602 -87966.3116 -52834.8579 308.0982 -12222.0293 -189.9251 457955.8703 16.7278 16.2355 SMD 1487900 -20.6965 -8.12567 -7.34 0 0 -150.144 PRESSURE: 1487900 -11401.4 220.137 -112.264 220.137 -11798.5 -3.93534 -130.384 -30.0244 -13193.2 GPRESSURE: 1487900 751.351 204.677 -46.4451 93.5253 441.408 -76.6739 -166.64 -68.5535 -1135.91 PRESSAVG: 1487900 711.427 159.403 -117.005 159.403 429.98 4.58376 -130.93 -16.4536 -1185.36 GPRESSAVG: 1487900 706.138 158.133 -118.811 158.693 431.157 -6.86156 -132.718 -10.0097 -1181.15 ENERGY: 1487900 6284.6075 12202.0576 5027.4065 256.2783 -113028.7726 1009.8776 2.9505 0.0000 35256.7637 -52988.8310 308.8978 -88245.5947 -52803.0437 308.3988 -12131.0589 18.9484 457419.7890 -14.6512 -14.6192 SMD 1488000 -20.6982 -8.08268 -7.40254 0 0 -145.868 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1488000 -11317.9 402.16 -633.991 402.16 -12254.2 -61.7559 -654.268 -78.9723 -13444.8 GPRESSURE: 1488000 1041.01 263.464 -361.169 168.352 316.786 -137.691 -309.704 13.1834 -1413.58 PRESSAVG: 1488000 816.695 234.231 -87.7815 234.231 352.771 -3.82678 -107.052 -24.7798 -1161.35 GPRESSAVG: 1488000 830.197 237.773 -76.7518 228.695 359.342 -1.48228 -111.098 -42.4633 -1170.73 TIMING: 1488000 CPU: 34618.4, 0.0233653/step Wall: 34618.4, 0.0233653/step, 29.2846 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1488000 6417.2944 12265.0754 5048.1730 258.4150 -113507.3833 1364.3977 2.8582 0.0000 35237.2685 -52913.9012 308.7270 -88151.1697 -52727.9370 308.4875 -12338.9741 -18.5931 456491.8039 2.7058 6.2711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1488000 WRITING COORDINATES TO DCD FILE AT STEP 1488000 WRITING COORDINATES TO RESTART FILE AT STEP 1488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1488000 FINISHED WRITING RESTART VELOCITIES SMD 1488100 -20.4552 -8.12773 -7.83215 0 0 -116.089 PRESSURE: 1488100 -11813.6 575.846 63.4467 575.846 -11943.5 -483.804 47.4829 -492.893 -13195.3 GPRESSURE: 1488100 656.617 345.343 -35.0907 486.471 204.557 -89.9467 -51.6194 -59.8978 -937.282 PRESSAVG: 1488100 757.076 175.482 -73.8277 175.482 420.784 -51.7154 -89.4626 -66.5965 -1132.71 GPRESSAVG: 1488100 750.246 165.594 -82.3897 183.19 414.532 -53.626 -78.2053 -54.6985 -1126.48 ENERGY: 1488100 6378.2823 12190.8332 5053.9781 245.1003 -113214.5368 1228.3780 2.6652 0.0000 35295.6965 -52819.6033 309.2389 -88115.2998 -52634.0907 309.5588 -12317.4835 -25.3697 456388.1039 15.0507 12.7653 SMD 1488200 -20.0783 -7.82578 -7.79425 0 0 -118.792 PRESSURE: 1488200 -11118.4 -20.6816 51.5508 -20.6816 -11594.5 -115.88 44.7936 -122.205 -13493.3 GPRESSURE: 1488200 1020.87 176.413 9.82835 167.698 549.228 91.6371 64.7906 -12.5038 -1257.48 PRESSAVG: 1488200 732.971 197.005 -80.7704 197.005 421.831 -43.1033 -91.5383 -48.6662 -1147.92 GPRESSAVG: 1488200 729.054 201.595 -83.5557 193.529 428.587 -41.7795 -101.315 -46.3898 -1152.14 ENERGY: 1488200 6339.8804 12263.7335 5055.6322 232.9092 -113492.1772 1437.8017 0.4382 0.0000 35503.9824 -52657.7996 311.0638 -88161.7820 -52472.4578 309.8158 -12068.7475 104.2043 456685.1982 2.2940 1.8327 LDB: ============= START OF LOAD BALANCING ============== 34667.5 LDB: ============== END OF LOAD BALANCING =============== 34667.5 SMD 1488300 -19.9021 -8.13809 -7.80152 0 0 -118.356 PRESSURE: 1488300 -11357.6 158.65 -408.964 158.65 -11693.1 -197.844 -413.991 -205.03 -12727.3 GPRESSURE: 1488300 772.006 107.673 -203.692 261.449 538.115 -12.5707 -147.104 -188.192 -813.035 PRESSAVG: 1488300 697.04 210.093 -62.4975 210.093 421.252 -8.71806 -69.598 -16.4526 -1171.59 GPRESSAVG: 1488300 694.102 210.971 -53.3695 214.449 410.992 -14.3972 -58.0626 -19.3427 -1167.11 ENERGY: 1488300 6344.0607 12331.1258 5026.1697 253.2799 -113112.4889 1192.3866 0.5935 0.0000 35267.0997 -52697.7729 308.9884 -87964.8727 -52516.9884 310.6207 -11925.9980 165.6953 456326.6981 -17.7676 -20.6716 LDB: ============= START OF LOAD BALANCING ============== 34669.8 LDB: TIME 34669.8 LOAD: AVG 1.53531 MAX 1.58809 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24939 LDB: TIME 34669.8 LOAD: AVG 1.53531 MAX 1.58809 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24939 LDB: ============== END OF LOAD BALANCING =============== 34669.8 SMD 1488400 -20.2162 -7.97518 -7.62384 0 0 -130.77 PRESSURE: 1488400 -11312.3 75.0434 457.99 75.0434 -11820.1 128.907 457.096 116.497 -12977.8 GPRESSURE: 1488400 575.837 -38.459 510.016 129.875 459.021 145.42 515.356 248.612 -957.36 PRESSAVG: 1488400 755.502 114.37 -25.0649 114.37 377.076 -44.6789 -28.876 -55.9579 -1084.82 GPRESSAVG: 1488400 757.949 110.802 -37.1977 119.011 383.115 -48.234 -35.0669 -50.8473 -1086.64 ENERGY: 1488400 6400.8935 12180.9952 5059.8067 239.4068 -112978.2723 1046.9278 0.7243 0.0000 35307.1147 -52742.4033 309.3390 -88049.5180 -52557.6921 309.1396 -12036.7120 25.8328 456735.9269 15.9199 18.1403 SMD 1488500 -20.7648 -8.04308 -7.44921 0 0 -142.973 PRESSURE: 1488500 -11349.7 15.3182 -305.504 15.3182 -11722.3 -190.06 -292.564 -194.188 -12847.3 GPRESSURE: 1488500 823.971 114.178 -136.622 46.7143 502.745 -211.263 -66.1637 -103.303 -924.572 PRESSAVG: 1488500 681.182 55.0113 1.70189 55.0113 404.481 56.8262 3.23772 47.0251 -1044.31 GPRESSAVG: 1488500 680.534 57.5341 0.777381 49.8354 403.507 55.1247 10.3244 40.8341 -1041.56 ENERGY: 1488500 6361.6139 12212.4902 5043.9181 245.2496 -113114.0409 1074.8842 0.3685 0.0000 35438.0320 -52737.4844 310.4860 -88175.5164 -52554.6402 309.4469 -11973.0786 134.0479 455850.7150 13.7858 14.1609 SMD 1488600 -20.4165 -7.85087 -7.64531 0 0 -129.418 PRESSURE: 1488600 -11437.8 -190.894 -531.656 -190.894 -11929.9 34.8024 -529.645 31.5144 -13577.8 GPRESSURE: 1488600 807.055 -85.4888 -317.86 84.4833 265.482 -184.345 -340.41 -22.2195 -1293.13 PRESSAVG: 1488600 665.792 102.526 -160.486 102.526 474.056 -6.04128 -151.386 -10.9365 -1198.05 GPRESSAVG: 1488600 672.337 104.943 -157.386 98.5905 465.656 -2.16889 -166.438 -13.9364 -1195.91 ENERGY: 1488600 6372.1518 12293.2245 5060.0333 234.6846 -113308.1285 1288.3731 0.2234 0.0000 35246.4129 -52813.0249 308.8071 -88059.4378 -52622.2541 309.9851 -12315.1574 -73.5320 456692.2982 -19.4013 -19.3042 SMD 1488700 -20.3306 -7.88117 -7.54404 0 0 -136.523 PRESSURE: 1488700 -11256.2 -32.4409 -454.189 -32.4409 -11836.9 -96.1527 -449.114 -98.4876 -13901.1 GPRESSURE: 1488700 872.606 81.8725 -377.831 215.729 348.26 -105.462 -452.243 -106.725 -1511.3 PRESSAVG: 1488700 734.046 -18.9461 -137.565 -18.9461 439.772 -6.98093 -134.175 -8.49181 -1114.67 GPRESSAVG: 1488700 725.8 -18.2572 -139.256 -6.78132 443.709 -14.307 -133.655 -1.19229 -1110.09 ENERGY: 1488700 6400.8226 12316.5854 5053.0100 240.0582 -113520.8460 1350.7419 0.6836 0.0000 35419.3017 -52739.6425 310.3219 -88158.9442 -52556.2794 310.0832 -12331.4015 -96.8108 456071.5177 19.7167 19.8051 SMD 1488800 -19.7705 -7.68152 -7.89764 0 0 -112.025 PRESSURE: 1488800 -11304.8 -173.72 -57.7372 -173.72 -11362.1 -57.78 -57.0696 -63.3962 -13466.2 GPRESSURE: 1488800 772.466 -41.2025 -51.923 8.98344 817.667 35.6841 -90.1841 -147.407 -1141.62 PRESSAVG: 1488800 723.205 86.279 -85.2 86.279 398.331 25.9242 -82.9769 22.8411 -1164.06 GPRESSAVG: 1488800 714.077 80.9643 -82.619 91.4093 407.856 23.0415 -81.2215 24.5846 -1173.83 ENERGY: 1488800 6345.7457 12363.7715 5052.4459 270.3172 -113183.0912 1149.4950 1.9756 0.0000 35250.6378 -52748.7024 308.8442 -87999.3402 -52564.6853 310.6657 -12044.3656 149.5036 457607.2680 -14.1755 -17.3002 SMD 1488900 -19.3897 -7.90292 -7.74168 0 0 -122.93 PRESSURE: 1488900 -11544.7 348.648 -105.504 348.648 -12048.6 87.4594 -102.944 82.638 -13587 GPRESSURE: 1488900 516.607 191.835 -121.91 359.695 162.808 112.047 21.0736 -59.1783 -1513.54 PRESSAVG: 1488900 702.516 84.4248 -147.808 84.4248 404.891 9.3983 -143.523 2.51886 -1143.11 GPRESSAVG: 1488900 715.66 82.2181 -143.617 62.4482 390.9 15.9693 -134.114 0.34485 -1138.82 ENERGY: 1488900 6332.0455 12315.8099 5062.2498 249.7316 -113164.7782 1197.8819 2.6954 0.0000 35225.1306 -52779.2336 308.6207 -88004.3642 -52590.3933 309.9273 -12393.4449 -278.0409 458351.4054 -11.9002 -10.7520 SMD 1489000 -20.4802 -8.14871 -7.66543 0 0 -128.297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1489000 -11271.9 -284.843 -28.4339 -284.843 -11807.4 287.332 -31.1721 290.467 -12848.1 GPRESSURE: 1489000 707.828 -78.2694 -116.465 -71.7626 187.49 196.132 -179.324 114.739 -964.909 PRESSAVG: 1489000 704.211 134.635 -98.9868 134.635 411.517 54.202 -102.661 56.2217 -1128.94 GPRESSAVG: 1489000 700.379 138.174 -99.8841 135.584 416.908 51.6199 -106.401 56.3582 -1135.01 TIMING: 1489000 CPU: 34641.7, 0.0233585/step Wall: 34641.7, 0.0233585/step, 29.2695 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1489000 6341.9865 12358.5506 5072.1646 250.5719 -113397.1421 1312.1260 0.5580 0.0000 35245.3251 -52815.8594 308.7976 -88061.1845 -52634.8822 310.0971 -11975.8050 -23.1967 457553.3220 -4.4055 -5.9079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1489000 WRITING COORDINATES TO DCD FILE AT STEP 1489000 WRITING COORDINATES TO RESTART FILE AT STEP 1489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1489000 FINISHED WRITING RESTART VELOCITIES SMD 1489100 -20.6202 -8.06207 -7.66132 0 0 -128.653 PRESSURE: 1489100 -11155 -105.645 -155.89 -105.645 -12046.5 241.481 -162.911 237.466 -13205.9 GPRESSURE: 1489100 761.187 139.525 27.233 87.8175 223.076 142.999 -85.8767 108.236 -1020.19 PRESSAVG: 1489100 770.322 61.2459 9.04731 61.2459 365.414 -7.97379 5.52975 -5.8489 -1147.38 GPRESSAVG: 1489100 773.682 68.5367 3.67779 79.9987 378.366 -2.55932 0.340246 -15.7209 -1154.07 ENERGY: 1489100 6339.4001 12329.1083 5052.8750 247.1110 -113417.4483 1368.7354 0.6612 0.0000 35331.9987 -52747.5586 309.5570 -88079.5573 -52561.8719 309.1693 -12135.8036 -11.9770 456972.4020 -3.8804 -0.6755 SMD 1489200 -20.5921 -7.90706 -7.84165 0 0 -116.193 PRESSURE: 1489200 -11234.3 238.195 -680.45 238.195 -12183.7 194.548 -684.814 194.86 -13210.9 GPRESSURE: 1489200 861.391 323.831 -402.024 126.47 234.625 123.625 -264.63 -7.02763 -1241.22 PRESSAVG: 1489200 801.697 104.048 -24.9804 104.048 413.983 -83.4244 -29.1946 -87.0827 -1256.31 GPRESSAVG: 1489200 803.891 92.774 -20.4619 98.2086 405.274 -71.2858 -15.3829 -77.6914 -1242.03 ENERGY: 1489200 6390.5530 12209.0749 5071.4192 259.5858 -113280.4374 1241.4019 1.1922 0.0000 35317.1775 -52790.0329 309.4271 -88107.2104 -52604.2846 309.6449 -12209.6121 -48.4020 457241.4322 -13.5431 -10.9561 SMD 1489300 -20.344 -7.76689 -7.38508 0 0 -147.985 PRESSURE: 1489300 -11396 -181.93 8.38353 -181.93 -12237.3 42.7471 0.586518 41.8589 -13123.9 GPRESSURE: 1489300 723.944 -42.8239 -2.7911 46.5772 309.733 -18.1588 -51.5453 25.2362 -1292.38 PRESSAVG: 1489300 798.668 18.5729 -28.0876 18.5729 326.459 79.4493 -38.4672 79.0567 -1150.58 GPRESSAVG: 1489300 787.433 26.6388 -21.6444 14.9384 323.592 66.551 -55.3775 79.8668 -1158.33 ENERGY: 1489300 6371.6768 12262.7431 5134.6644 256.0565 -113179.5511 1151.7653 1.7645 0.0000 35196.3688 -52804.5118 308.3687 -88000.8805 -52610.5196 309.1057 -12252.4084 -86.2336 457805.1607 -8.4829 -15.7675 SMD 1489400 -20.4866 -7.8505 -7.32423 0 0 -152.282 PRESSURE: 1489400 -11765.6 34.4672 -253.798 34.4672 -12348.1 76.7268 -254.585 84.1291 -13832.1 GPRESSURE: 1489400 424.885 407.076 -40.9644 245.793 -142.348 -26.3835 -73.8617 -25.2713 -1665.85 PRESSAVG: 1489400 741.81 94.2853 45.0934 94.2853 359.554 50.3094 37.0405 53.8261 -1114.53 GPRESSAVG: 1489400 748.65 97.0647 43.5325 89.3375 355.199 52.462 39.28 49.8106 -1107.33 ENERGY: 1489400 6445.1300 12228.7394 5057.1449 263.0935 -112772.8017 818.8288 1.3913 0.0000 35100.9912 -52857.4826 307.5331 -87958.4738 -52674.9315 308.9235 -12648.5734 -461.1033 456850.7288 -4.3883 -1.1588 SMD 1489500 -20.4129 -8.41045 -7.80665 0 0 -118.834 PRESSURE: 1489500 -11362.9 59.9316 -239.809 59.9316 -11339.6 328.172 -234.367 326.882 -13052.1 GPRESSURE: 1489500 749.111 11.9896 -12.846 34.768 594.553 291.202 -125.594 264.658 -953.749 PRESSAVG: 1489500 731.107 123.824 -32.4265 123.824 484.149 94.34 -29.021 98.2725 -1201.36 GPRESSAVG: 1489500 737.816 115.47 -30.7122 122.06 484.254 95.074 -26.7339 98.7888 -1205.72 ENERGY: 1489500 6401.4695 12162.0301 5137.2936 245.5787 -113264.2151 1119.0599 1.6421 0.0000 35276.4166 -52920.7246 309.0700 -88197.1412 -52741.4209 309.3609 -11918.2306 129.9717 456637.0303 4.6334 5.4493 SMD 1489600 -20.4147 -8.35514 -7.8431 0 0 -116.37 PRESSURE: 1489600 -11517.3 -195.434 232.918 -195.434 -11226.9 108.343 239.372 107.63 -13080.9 GPRESSURE: 1489600 711.951 -92.1206 88.1341 -46.6489 822.681 -9.28307 177.729 209.89 -844.739 PRESSAVG: 1489600 856.829 65.2042 46.3528 65.2042 527.376 85.2378 51.9912 83.816 -1248.47 GPRESSAVG: 1489600 846.85 71.9318 39.7369 64.7072 529.635 82.0734 66.2285 91.1667 -1245.75 ENERGY: 1489600 6341.7055 12123.5674 5069.0320 249.9665 -113306.1632 1222.1060 2.1939 0.0000 35289.6598 -53007.9320 309.1861 -88297.5919 -52811.8798 309.1893 -11941.7318 229.9645 455522.9940 45.2449 43.5772 SMD 1489700 -20.2315 -8.44915 -7.55089 0 0 -136.742 PRESSURE: 1489700 -11379.2 -351.595 244.475 -351.595 -11528 610.444 254.908 610.349 -12978.6 GPRESSURE: 1489700 770.445 -145.16 98.7692 -231.646 333.72 423.253 94.0967 316.321 -833.274 PRESSAVG: 1489700 696.601 -27.6765 118.844 -27.6765 527.422 180.298 128.84 177.324 -1303.47 GPRESSAVG: 1489700 698.982 -32.6646 117.057 -24.9234 521.642 177.072 110.84 183.916 -1300.4 ENERGY: 1489700 6309.5688 12172.3174 5122.0147 261.5117 -113108.7832 1150.8702 1.9906 0.0000 35122.3320 -52968.1779 307.7200 -88090.5099 -52779.0052 307.9338 -11961.9461 90.2970 457003.3397 -26.4836 -26.5933 SMD 1489800 -20.2612 -8.77678 -8.05641 0 0 -101.689 PRESSURE: 1489800 -11555.1 182.416 -32.4457 182.416 -11915 164.395 -33.7814 164.606 -13260.2 GPRESSURE: 1489800 674.974 195.985 -115.89 284.341 239.867 287.038 101.269 170.662 -1259.77 PRESSAVG: 1489800 672.333 -48.3832 40.8317 -48.3832 526.546 46.5059 47.4845 46.7066 -1244.98 GPRESSAVG: 1489800 672.95 -47.1307 44.2144 -44.8066 542.914 58.7446 57.1758 35.5086 -1250.07 ENERGY: 1489800 6317.9482 12156.1384 5072.6218 247.3335 -113436.7243 1390.1918 3.0018 0.0000 35339.4557 -52910.0332 309.6223 -88249.4889 -52726.2931 309.1414 -12243.4539 -114.9758 457049.2244 -15.3655 -11.4038 SMD 1489900 -20.6176 -8.84943 -8.02232 0 0 -104.127 PRESSURE: 1489900 -11410.1 61.5836 96.442 61.5836 -11528.7 310.453 95.5632 310.992 -12886.4 GPRESSURE: 1489900 900.012 254.984 28.4121 53.5416 591.611 253.925 -38.6653 244.643 -834.172 PRESSAVG: 1489900 798.75 11.0122 16.0752 11.0122 549.802 117.709 13.576 116.969 -1274.21 GPRESSAVG: 1489900 797.11 16.147 10.6998 4.33382 533.831 102.373 1.97823 126.196 -1276.55 ENERGY: 1489900 6355.4719 12417.4321 5103.3574 255.4545 -113522.4496 1389.0718 1.4251 0.0000 35151.2354 -52849.0014 307.9733 -88000.2368 -52664.3100 308.8148 -11941.7650 219.1504 455746.7174 24.7806 18.1301 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1490000 -20.5589 -7.99385 -7.86475 0 0 -115.144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1490000 -11578.5 -253.021 -62.6767 -253.021 -11423.5 41.5095 -63.5275 40.4894 -13442.8 GPRESSURE: 1490000 594.654 -50.5025 86.8517 -102.198 672.24 91.8597 24.7231 52.176 -1264.64 PRESSAVG: 1490000 564.501 -33.1751 33.1767 -33.1751 501.294 175.383 31.4565 171.637 -1157 GPRESSAVG: 1490000 564.186 -37.993 34.1415 -27.1632 506.736 181.731 40.8992 156.597 -1151.39 TIMING: 1490000 CPU: 34665.1, 0.0233141/step Wall: 34665.1, 0.0233141/step, 29.2074 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490000 6368.0323 12101.6485 5063.2384 248.3020 -113046.5076 1111.1474 0.9094 0.0000 35263.5418 -52889.6878 308.9572 -88153.2296 -52703.9757 309.2180 -12148.2635 0.7504 456386.6787 -30.4017 -26.8215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1490000 WRITING COORDINATES TO DCD FILE AT STEP 1490000 WRITING COORDINATES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART VELOCITIES SMD 1490100 -20.5802 -7.43045 -8.01742 0 0 -104.606 PRESSURE: 1490100 -11390.2 -8.05484 142.983 -8.05484 -11527.6 204.487 128.432 209 -13674.3 GPRESSURE: 1490100 740.701 36.0725 -123.607 51.3595 607.2 141.156 116.922 164.553 -1251.22 PRESSAVG: 1490100 675.72 26.1316 78.1233 26.1316 498.292 115.674 71.8908 116.406 -1232.77 GPRESSAVG: 1490100 675.42 30.0501 78.4211 19.5933 498.94 109.538 68.0477 137.196 -1236.31 ENERGY: 1490100 6406.3449 12156.5106 5024.0473 236.4082 -113552.8353 1289.1497 2.5289 0.0000 35515.1498 -52922.6959 311.1617 -88437.8457 -52733.2174 309.5722 -12197.3628 32.2280 455438.5600 -19.5858 -20.6490 SMD 1490200 -20.8248 -7.97713 -8.3644 0 0 -80.5681 PRESSURE: 1490200 -11882.3 435.05 167.932 435.05 -11938.3 -132.833 143.077 -122.205 -13601.6 GPRESSURE: 1490200 630.927 325.12 237.918 121.718 422.565 -28.3992 220.562 -30.0332 -1273.05 PRESSAVG: 1490200 756.604 24.1075 14.1838 24.1075 458.179 127.025 -5.17005 132.77 -1264.14 GPRESSAVG: 1490200 755.81 21.1745 23.5797 33.8852 462.351 136.659 -3.97498 118.267 -1263.08 ENERGY: 1490200 6435.8138 12173.9592 5041.8667 257.5205 -113399.0903 1311.5476 4.2459 0.0000 35210.8373 -52963.2992 308.4955 -88174.1365 -52782.4883 310.1904 -12474.0998 -73.1870 455815.2172 -16.4517 -14.9730 SMD 1490300 -20.394 -8.20294 -8.25386 0 0 -88.3177 PRESSURE: 1490300 -11461.1 -26.8088 -51.3867 -26.8088 -11626.9 101.407 -63.6175 112.725 -13040.2 GPRESSURE: 1490300 771.831 -49.9032 26.2688 -12.5173 398.325 256.782 -66.8294 104.138 -1085.51 PRESSAVG: 1490300 717.871 -22.7173 63.6654 -22.7173 493.343 79.4205 46.0875 93.8981 -1143.56 GPRESSAVG: 1490300 724.679 -31.439 56.4459 -26.3513 494.155 74.9935 47.7671 85.6241 -1145.13 ENERGY: 1490300 6362.9969 12180.9385 5088.4686 245.5845 -113168.2250 1094.8671 3.2186 0.0000 35298.7428 -52893.4079 309.2656 -88192.1508 -52707.7029 309.4193 -12042.7483 28.2143 455721.9539 22.5497 24.5678 SMD 1490400 -20.0519 -8.28604 -8.04252 0 0 -103.07 PRESSURE: 1490400 -11550.3 206.923 168.93 206.923 -11892.5 123.471 157.475 130.032 -13734.4 GPRESSURE: 1490400 764.251 184.132 119.79 236.564 497.368 43.8808 103.417 122.237 -1512.8 PRESSAVG: 1490400 834.005 59.7017 155.386 59.7017 407.458 15.7689 147.536 23.0618 -1196.59 GPRESSAVG: 1490400 835.844 83.5522 154.601 48.9695 407.15 22.8621 149.862 26.9616 -1194.23 ENERGY: 1490400 6382.9735 12207.7224 5001.0155 256.9702 -113213.9327 1166.1583 2.7069 0.0000 35284.2763 -52912.1095 309.1389 -88196.3858 -52727.6354 309.3749 -12392.4175 -83.7278 454370.3417 14.9592 16.2549 SMD 1490500 -19.7497 -8.45443 -7.59576 0 0 -134.181 PRESSURE: 1490500 -11393.6 -113.8 117.828 -113.8 -11562.8 -14.4319 108.238 -11.4946 -13180.9 GPRESSURE: 1490500 1022.23 -22.4639 105.208 43.4668 795.023 -76.4425 232.824 -42.9031 -908.91 PRESSAVG: 1490500 670.351 34.2744 114.016 34.2744 519.438 85.392 104.607 87.6133 -1205.53 GPRESSAVG: 1490500 669.775 24.0215 109.89 42.7206 514.503 89.2256 95.5678 85.2564 -1208.74 ENERGY: 1490500 6416.3734 12108.0324 5041.5728 255.1560 -113381.2402 1415.8832 1.4969 0.0000 35150.8962 -52991.8293 307.9703 -88142.7255 -52809.7936 309.8638 -12045.7734 302.7796 454983.6632 -5.2482 -8.1544 SMD 1490600 -19.8142 -8.58465 -7.33222 0 0 -152.561 PRESSURE: 1490600 -11353.4 30.0104 62.664 30.0104 -11751.5 -60.6889 54.0281 -60.3636 -12992.1 GPRESSURE: 1490600 871.926 105.785 -86.4982 19.5434 592.612 33.4014 71.0658 -94.9729 -755.349 PRESSAVG: 1490600 836.775 -59.7324 93.6875 -59.7324 487.189 13.5105 82.9461 16.4303 -1230.37 GPRESSAVG: 1490600 820.617 -64.9545 97.5941 -52.9854 487.578 5.06005 80.8417 19.9356 -1229.24 ENERGY: 1490600 6367.0122 12061.2207 5053.2136 252.6393 -113337.4984 1292.2748 1.6896 0.0000 35303.8838 -53005.5645 309.3107 -88309.4483 -52819.7042 308.3186 -12032.3563 236.3963 455821.1735 31.1965 26.3171 SMD 1490700 -19.941 -8.83119 -7.54355 0 0 -137.947 PRESSURE: 1490700 -11984.1 -86.6708 -247.825 -86.6708 -12224.7 -190.719 -253.817 -187.989 -13832.2 GPRESSURE: 1490700 427.571 -171.467 -171.278 -216.701 375.198 -156.396 -218.57 -72.1353 -1452.84 PRESSAVG: 1490700 646.644 7.72989 19.3713 7.72989 429.639 -4.67422 10.531 -4.50716 -1078.93 GPRESSAVG: 1490700 660.706 16.4148 23.5999 -0.690079 427.606 -12.5096 20.2112 2.79492 -1090.07 ENERGY: 1490700 6499.0984 12190.8638 5058.1408 250.4807 -113451.3253 1193.4047 0.6811 0.0000 35242.0367 -53016.6192 308.7688 -88258.6560 -52822.5713 308.6518 -12680.3497 -216.6904 457298.9823 -0.8835 -0.5853 SMD 1490800 -19.8633 -8.79949 -7.83619 0 0 -117.684 PRESSURE: 1490800 -11833.1 -63.6413 -156.747 -63.6413 -12187.2 -232.562 -161.563 -234.446 -13238.9 GPRESSURE: 1490800 651.881 -167.155 -78.0276 -234.191 343.219 -66.2452 -85.8546 -162.181 -1112.16 PRESSAVG: 1490800 681.536 -18.3898 28.642 -18.3898 409.903 -55.1613 26.4463 -55.1697 -1092.07 GPRESSAVG: 1490800 684.282 -30.5229 20.08 -15.1892 401.171 -50.8596 34.4441 -57.1896 -1087.96 ENERGY: 1490800 6438.3969 12268.5402 5036.9065 253.2905 -113226.6965 1099.1668 0.9795 0.0000 35094.0404 -53035.3756 307.4722 -88129.4160 -52852.7917 308.5431 -12419.7071 -39.0216 456616.1850 -0.2093 -0.8353 SMD 1490900 -19.9294 -8.55899 -8.06099 0 0 -102.135 PRESSURE: 1490900 -11804.6 -6.14616 -402.961 -6.14616 -12179.9 154.899 -407.186 140.907 -13362.1 GPRESSURE: 1490900 380.476 144.902 -92.8286 207.932 -49.6542 67.878 -308.511 80.906 -1353.97 PRESSAVG: 1490900 625.771 -3.42184 -12.3157 -3.42184 377.07 -30.6538 -20.9808 -38.6902 -992.722 GPRESSAVG: 1490900 624.218 2.67877 2.09582 4.49977 377.508 -30.627 -24.8018 -43.4078 -990.594 ENERGY: 1490900 6438.2753 12329.7289 5024.1269 248.2131 -113498.4027 1177.8259 1.6310 0.0000 35297.9779 -52980.6236 309.2589 -88278.6015 -52791.8200 309.6940 -12448.8564 -341.0499 455728.2372 3.3730 3.7105 SMD 1491000 -20.015 -8.20936 -7.99202 0 0 -106.997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1491000 -10962 170.319 -418.614 170.319 -11211.2 31.3286 -423.052 25.3438 -12547.2 GPRESSURE: 1491000 1114.2 93.5985 -85.484 274.334 936.558 -130.226 -194.142 -134.888 -649.527 PRESSAVG: 1491000 700.112 25.6182 -73.2905 25.6182 347.265 61.3776 -82.9198 51.9047 -1163.47 GPRESSAVG: 1491000 693.191 28.3634 -86.4157 10.4119 363.837 61.7995 -77.2363 54.7902 -1158.13 TIMING: 1491000 CPU: 34688.4, 0.0233177/step Wall: 34688.4, 0.0233177/step, 29.2054 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1491000 6389.6595 12287.4137 5062.7254 244.6929 -113477.9609 1228.9146 0.8636 0.0000 35247.0747 -53016.6165 308.8129 -88263.6912 -52823.3894 309.8919 -11573.4606 467.0759 455954.9792 -38.6994 -33.7017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1491000 WRITING COORDINATES TO DCD FILE AT STEP 1491000 WRITING COORDINATES TO RESTART FILE AT STEP 1491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1491000 FINISHED WRITING RESTART VELOCITIES SMD 1491100 -20.2203 -8.24865 -7.96776 0 0 -108.751 PRESSURE: 1491100 -11951.3 27.7484 -339.934 27.7484 -12052.9 -443.57 -340.795 -458.235 -13588 GPRESSURE: 1491100 185.338 178.889 -140.922 -15.8499 25.7159 -322.821 -263.633 -269.922 -1762.41 PRESSAVG: 1491100 643.061 73.6274 -108.254 73.6274 463.155 62.425 -110.581 51.15 -1069.02 GPRESSAVG: 1491100 650.287 87.7128 -105.283 77.6737 456.631 69.0319 -115.688 58.8403 -1071.98 ENERGY: 1491100 6400.0727 12250.1058 5064.9253 263.0292 -113676.7246 1207.3632 0.5523 0.0000 35538.9964 -52951.6798 311.3706 -88490.6762 -52758.1726 309.4524 -12530.7261 -517.1185 457028.4587 12.3986 11.6452 SMD 1491200 -20.3786 -7.98865 -7.77339 0 0 -122.325 PRESSURE: 1491200 -11554.8 154.676 -90.7067 154.676 -11521.2 -177.109 -94.8352 -189.074 -12664.3 GPRESSURE: 1491200 869.751 125.772 -101.467 153.958 786.902 -41.5825 -157.822 -82.4932 -733.965 PRESSAVG: 1491200 662.616 57.6509 -121.689 57.6509 527.349 -53.6012 -121.716 -64.8456 -1159.99 GPRESSAVG: 1491200 662.508 40.9704 -116.813 60.1324 533.56 -69.6356 -128.747 -66.263 -1169.31 ENERGY: 1491200 6367.4167 12331.8057 5055.0472 234.5498 -113907.1192 1429.0521 1.0835 0.0000 35434.4443 -53053.7200 310.4546 -88488.1643 -52864.9944 310.2116 -11913.4430 307.5627 455697.9631 9.9912 8.9180 SMD 1491300 -20.6067 -8.15206 -8.05825 0 0 -102.603 PRESSURE: 1491300 -11936.2 208.907 482.878 208.907 -12004.1 -284.872 474.656 -277.34 -13588.2 GPRESSURE: 1491300 620.004 241.323 287.785 224.176 421.275 17.8793 214.181 -86.7625 -1480.9 PRESSAVG: 1491300 626.059 101.083 -62.1826 101.083 410.239 -55.3065 -71.0325 -55.8025 -1099.35 GPRESSAVG: 1491300 629.703 106.355 -66.0319 95.3911 407.67 -42.5121 -71.2755 -64.7869 -1089.72 ENERGY: 1491300 6338.1725 12279.1979 5041.5638 247.4199 -113595.4699 1277.3744 1.3900 0.0000 35317.8925 -53092.4589 309.4334 -88410.3514 -52902.5987 309.8360 -12509.5221 -146.5387 456253.4575 -21.0189 -17.4491 SMD 1491400 -20.5174 -8.11611 -8.13645 0 0 -97.2392 PRESSURE: 1491400 -11212.3 -138.005 161.759 -138.005 -11342.4 -503.907 149.559 -493.488 -12925.9 GPRESSURE: 1491400 1270.35 208.222 171.23 171.271 998.189 -275.22 -29.0298 -11.035 -783.796 PRESSAVG: 1491400 745.497 103.635 60.5412 103.635 498.334 -62.3863 47.1863 -51.7097 -1174.92 GPRESSAVG: 1491400 741.076 105.529 67.3722 114.651 500.587 -72.928 43.0404 -40.7541 -1180.02 ENERGY: 1491400 6275.6847 12442.9411 4970.6539 250.9367 -113861.9425 1624.5580 2.1395 0.0000 35255.6842 -53039.3444 308.8884 -88295.0286 -52854.2843 309.2360 -11826.8655 494.9152 455670.4205 22.9688 20.5489 SMD 1491500 -20.2213 -8.09114 -8.09597 0 0 -100.121 PRESSURE: 1491500 -11951.4 -48.9462 41.7135 -48.9462 -11982.5 -55.1585 33.1003 -52.3799 -13584.3 GPRESSURE: 1491500 694.344 235.539 -50.5929 120.485 460.351 -130.197 19.424 100.295 -1175.21 PRESSAVG: 1491500 632.471 38.4595 -12.5305 38.4595 382.831 -53.9944 -21.3721 -50.0755 -1098.7 GPRESSAVG: 1491500 629.535 32.2937 -12.1117 29.9152 380.665 -50.6269 -18.0839 -57.8041 -1086.91 ENERGY: 1491500 6484.5231 12134.6788 5027.4279 246.1998 -113409.3867 1379.7660 1.9630 0.0000 35053.0762 -53081.7520 307.1133 -88134.8281 -52901.5405 308.7923 -12506.0538 -6.8393 456644.4859 -27.7987 -25.5695 SMD 1491600 -20.0245 -7.7674 -7.59102 0 0 -135.274 PRESSURE: 1491600 -11393.3 208.489 -238.52 208.489 -11430.5 122.247 -247.294 117.443 -13444.8 GPRESSURE: 1491600 903.719 81.3056 -278.361 91.0931 565.027 106.269 -435.101 138.198 -1070.43 PRESSAVG: 1491600 681.601 108.438 -47.4859 108.438 390.529 -9.31073 -49.6258 -12.6179 -989.093 GPRESSAVG: 1491600 690.032 105.927 -51.7949 101.754 379.171 -10.2971 -60.1838 -14.4715 -997.95 ENERGY: 1491600 6407.7026 12237.3282 5005.6509 255.2966 -113346.8133 1207.0716 2.6355 0.0000 35123.0497 -53108.0782 307.7263 -88231.1279 -52922.6277 309.2528 -12089.5240 132.7711 455853.1290 27.6788 23.7510 SMD 1491700 -19.7649 -7.97433 -7.24747 0 0 -159.213 PRESSURE: 1491700 -11188.1 97.7449 -207.338 97.7449 -11153.7 -253.408 -233.462 -256.613 -12612 GPRESSURE: 1491700 1109.56 -57.3724 -149.884 20.0188 810.009 -110.282 -118.676 44.3666 -237.643 PRESSAVG: 1491700 699.562 85.6783 -3.37964 85.6783 299.874 -12.1631 -20.3381 -15.3726 -990.184 GPRESSAVG: 1491700 690.896 80.379 0.139636 94.5141 307.904 -0.0670084 -13.1637 -10.857 -995.036 ENERGY: 1491700 6378.0290 12217.2343 5016.1722 235.6276 -113901.4000 1571.1794 3.8133 0.0000 35361.9592 -53117.3851 309.8195 -88479.3443 -52927.8620 308.7609 -11651.2568 560.6416 455371.2363 3.0841 1.2546 SMD 1491800 -20.0566 -8.10992 -7.4885 0 0 -142.536 PRESSURE: 1491800 -12492.1 259.229 -412.913 259.229 -11998.1 95.8449 -427.37 91.6646 -13808.8 GPRESSURE: 1491800 -174.405 302.631 -488.507 79.8077 238.493 123.033 -429.736 144.726 -1687.46 PRESSAVG: 1491800 664.671 151.099 -22.7789 151.099 442.145 1.08353 -43.0392 -2.29886 -1138.46 GPRESSAVG: 1491800 663.327 154.172 -28.954 149.465 449.778 -5.70461 -42.7278 -3.0265 -1143.76 ENERGY: 1491800 6354.6371 12276.0381 5039.4701 248.6787 -113443.4245 962.0882 2.1966 0.0000 35403.3879 -53156.9279 310.1825 -88560.3158 -52973.9556 310.1920 -12766.3208 -541.1226 457005.1391 -10.5464 -10.2168 SMD 1491900 -20.3767 -7.81402 -7.30229 0 0 -155.543 PRESSURE: 1491900 -11280.9 250.333 -323.567 250.333 -11447.8 -74.9749 -340.515 -77.3255 -12424.1 GPRESSURE: 1491900 860.921 102.976 -103.251 133.38 503.683 43.7827 -142.043 94.5192 -769.976 PRESSAVG: 1491900 601.015 158.347 -44.2149 158.347 411.931 48.7403 -57.8682 43.2769 -1077.13 GPRESSAVG: 1491900 600.965 166.452 -43.8764 147.444 405.183 48.1793 -46.6904 38.0996 -1072.16 ENERGY: 1491900 6477.0319 12098.8215 5052.5001 246.3350 -113484.9943 1288.3820 1.8688 0.0000 35190.5521 -53129.5029 308.3177 -88320.0550 -52942.1344 309.3287 -11717.5968 198.2091 456833.8721 -21.3954 -22.0044 SMD 1492000 -20.2193 -7.94912 -7.50208 0 0 -141.732 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1492000 -11781.6 -62.0908 -189.369 -62.0908 -11784.1 17.0638 -202.554 15.5047 -13096.8 GPRESSURE: 1492000 334.426 -44.1456 159.284 53.7642 227.061 -70.6579 -49.5279 -23.6111 -1236 PRESSAVG: 1492000 622.526 150.13 -19.3729 150.13 440.84 41.319 -31.7536 42.6488 -1058.63 GPRESSAVG: 1492000 617.152 148.28 -22.7629 164.87 436.682 43.7394 -32.6014 51.0236 -1058.65 TIMING: 1492000 CPU: 34711.6, 0.0232456/step Wall: 34711.6, 0.0232456/step, 29.1086 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1492000 6461.8751 12226.8652 5020.3007 268.1855 -113558.0163 1172.1025 2.6033 0.0000 35298.2714 -53107.8126 309.2615 -88406.0840 -52919.5044 309.3995 -12220.8447 -224.8364 456469.4784 1.5798 -1.6048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1492000 WRITING COORDINATES TO DCD FILE AT STEP 1492000 WRITING COORDINATES TO RESTART FILE AT STEP 1492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1492000 FINISHED WRITING RESTART VELOCITIES SMD 1492100 -20.4441 -8.03521 -7.74776 0 0 -124.732 PRESSURE: 1492100 -11944.5 329.265 -229.271 329.265 -11954.9 -152.704 -239.257 -164.387 -13070.8 GPRESSURE: 1492100 454.32 251.234 89.0135 298.001 434 -151.596 -215.754 -328.99 -903.809 PRESSAVG: 1492100 643.933 99.41 -4.57107 99.41 408.874 -111.535 -19.5884 -115.192 -1071.85 GPRESSAVG: 1492100 659.393 101.731 4.51834 93.5517 413.014 -126.614 -27.0853 -112.355 -1069.34 ENERGY: 1492100 6437.9619 12268.5367 5012.7197 253.6612 -113475.5261 1149.0460 1.2772 0.0000 35211.3278 -53140.9957 308.4998 -88352.3235 -52954.9042 309.3865 -12323.4157 -5.1629 455696.9151 -6.3482 1.0236 SMD 1492200 -20.3505 -7.82659 -8.05813 0 0 -103.237 PRESSURE: 1492200 -11817.9 153.565 -355.578 153.565 -12068.3 -224.563 -359.056 -243.659 -13127.3 GPRESSURE: 1492200 314.319 58.9408 -73.697 115.207 74.6841 -145.171 -308.118 -129.618 -1235.25 PRESSAVG: 1492200 679.633 86.5984 -94.0146 86.5984 337.049 -96.0173 -99.2956 -113.802 -1066.79 GPRESSAVG: 1492200 673.052 76.3867 -106.613 80.0121 341.446 -94.7341 -102.978 -125.033 -1065.45 ENERGY: 1492200 6355.3097 12273.6361 5027.2535 262.8413 -113491.5321 1077.2254 1.4040 0.0000 35322.8834 -53170.9787 309.4771 -88493.8621 -52983.4959 308.8619 -12337.8248 -282.0839 455823.2244 -16.7025 -16.9847 LDB: ============= START OF LOAD BALANCING ============== 34760.7 LDB: ============== END OF LOAD BALANCING =============== 34760.7 SMD 1492300 -20.2516 -7.99733 -8.15779 0 0 -96.3817 PRESSURE: 1492300 -11693.8 -125.751 -228.345 -125.751 -12054 111.755 -240.162 93.4696 -13233.7 GPRESSURE: 1492300 592.145 104.126 -122.994 38.8997 191.631 27.0533 33.9943 106.131 -1204.89 PRESSAVG: 1492300 632.583 88.5295 38.7488 88.5295 508.744 -78.9338 33.664 -98.7847 -1069.02 GPRESSAVG: 1492300 634.46 83.3502 47.3617 111.255 505.943 -71.1836 37.8918 -90.1882 -1070.72 ENERGY: 1492300 6347.0731 12276.7543 5036.1364 223.3705 -113378.4862 1006.0975 2.4993 0.0000 35204.5733 -53281.9818 308.4406 -88486.5551 -53099.6289 309.0371 -12327.1647 -140.3698 455424.5224 24.1034 23.2267 LDB: ============= START OF LOAD BALANCING ============== 34763 LDB: TIME 34763 LOAD: AVG 1.53693 MAX 1.59387 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25192 LDB: TIME 34763 LOAD: AVG 1.53693 MAX 1.59387 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25192 LDB: ============== END OF LOAD BALANCING =============== 34763 SMD 1492400 -19.9715 -8.41664 -7.9651 0 0 -109.84 PRESSURE: 1492400 -11954.3 124.435 115.476 124.435 -12368.4 -311.669 99.6163 -323.409 -13480.5 GPRESSURE: 1492400 557.47 219.582 147.062 165.255 230.442 -195.254 51.0073 -454.893 -1385.39 PRESSAVG: 1492400 618.559 105.684 -18.3962 105.684 344.211 -112.92 -34.6717 -129.834 -1036.74 GPRESSAVG: 1492400 619.507 123.474 -14.4768 97.7639 344.475 -106.514 -36.8417 -129.437 -1036.09 ENERGY: 1492400 6399.8270 12280.8275 5023.8863 238.2251 -113568.3534 1210.2830 2.3681 0.0000 35212.6538 -53200.2825 308.5114 -88412.9363 -53017.3940 308.7128 -12601.0382 -199.1604 456597.2826 -24.6569 -24.0364 SMD 1492500 -20.1009 -8.65685 -7.98326 0 0 -108.647 PRESSURE: 1492500 -11773.2 78.5883 197.032 78.5883 -12088.6 27.3766 181.345 19.9463 -13100.1 GPRESSURE: 1492500 388.375 77.3221 209.552 263.134 176.589 -75.7707 100.134 -141.254 -1407.06 PRESSAVG: 1492500 652.98 173.775 -20.1711 173.775 351.931 -63.5386 -39.5822 -73.767 -963.954 GPRESSAVG: 1492500 647.829 173.014 -21.1808 165.504 353.495 -78.9787 -47.0998 -76.0309 -965.834 ENERGY: 1492500 6401.5740 12306.0138 5027.0887 279.7710 -113378.3179 1030.2511 2.2517 0.0000 35088.9427 -53242.4250 307.4275 -88331.3677 -53056.9916 308.4105 -12320.6389 -280.6976 457110.6162 13.6521 11.8300 SMD 1492600 -19.755 -9.00587 -7.99931 0 0 -107.601 PRESSURE: 1492600 -11792.5 -41.123 -226.913 -41.123 -10742.1 -78.4395 -230.492 -90.2962 -12827.7 GPRESSURE: 1492600 878.258 196.67 -81.8255 80.8239 1151.9 -236.509 -71.3706 -55.3986 -723.567 PRESSAVG: 1492600 570.898 137.965 1.71967 137.965 497.052 48.1544 -9.61768 37.1927 -1028.78 GPRESSAVG: 1492600 573.821 125.155 3.76782 140.551 493.57 58.621 -7.24463 37.9524 -1034.37 ENERGY: 1492600 6318.1129 12281.3016 5026.0725 232.6084 -113903.2281 1543.1224 2.8120 0.0000 35232.3080 -53266.8903 308.6836 -88499.1983 -53084.6560 308.4406 -11787.4172 435.5306 455533.5960 13.0552 11.0065 SMD 1492700 -19.4119 -8.90888 -8.4066 0 0 -79.3726 PRESSURE: 1492700 -11755.3 -92.8631 103.041 -92.8631 -11956.4 103.638 105.281 81.7899 -13690.2 GPRESSURE: 1492700 754.924 233.589 22.7598 53.7816 413.16 115.278 173.458 -26.422 -1383.13 PRESSAVG: 1492700 517.482 92.3488 -5.84947 92.3488 485.616 -20.988 -5.40104 -38.8652 -1025.81 GPRESSAVG: 1492700 517.106 91.2327 -9.82236 99.9231 483.637 -31.2019 -0.226627 -38.5856 -1012.96 ENERGY: 1492700 6466.1228 12165.2319 5016.5687 251.9437 -113538.0815 1215.0620 2.4191 0.0000 35107.4834 -53313.2499 307.5899 -88420.7333 -53125.9821 308.1180 -12467.3086 -71.6809 455268.6240 -7.5709 -4.0719 SMD 1492800 -19.2143 -9.06202 -8.30919 0 0 -86.2101 PRESSURE: 1492800 -11914.8 29.686 98.4507 29.686 -11692.6 112.454 103.406 88.3687 -13222.4 GPRESSURE: 1492800 395.034 65.8822 -10.4737 81.812 457.492 192.25 -8.94444 -31.3589 -966.073 PRESSAVG: 1492800 609.851 246.003 -149.316 246.003 426.481 108.694 -145.035 82.5349 -1002.25 GPRESSAVG: 1492800 611.18 254.146 -149.714 235.73 432.794 118.228 -151.921 85.4371 -1002.63 ENERGY: 1492800 6275.3514 12213.6862 5074.0985 258.0807 -113601.2297 1173.8486 1.7657 0.0000 35249.6866 -53354.7120 308.8358 -88604.3986 -53166.6372 308.9787 -12276.5838 -37.8488 454636.8974 11.3598 13.7796 SMD 1492900 -19.7416 -9.02895 -7.81114 0 0 -120.884 PRESSURE: 1492900 -11701.5 -114.928 -18.3583 -114.928 -11753.2 180.274 -23.7881 167.994 -13232 GPRESSURE: 1492900 607.709 -73.9106 -127.185 -13.3879 563.481 94.8624 253.396 -34.3131 -904.403 PRESSAVG: 1492900 571.885 60.6413 23.3881 60.6413 426.454 71.089 21.4474 54.6549 -977.81 GPRESSAVG: 1492900 570.675 58.9088 27.2646 62.5929 421.07 63.4268 21.2038 53.1123 -971.791 ENERGY: 1492900 6339.9881 12316.3016 5027.3218 259.2992 -113431.7106 1055.4229 1.3397 0.0000 35013.4028 -53418.6345 306.7657 -88432.0373 -53232.2840 307.9230 -12228.8876 88.9291 455284.4488 6.8432 6.6515 SMD 1493000 -20.067 -8.88574 -7.85946 0 0 -117.596 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1493000 -11915.5 -144.255 -13.2071 -144.255 -11562.2 -35.5282 -31.4178 -49.4061 -13485.7 GPRESSURE: 1493000 438.658 -74.1233 33.7535 10.6995 538.283 -188.938 126.235 -77.4638 -1444.3 PRESSAVG: 1493000 662.036 76.6467 -16.3979 76.6467 455.639 26.5184 -29.5115 12.7003 -1086.33 GPRESSAVG: 1493000 660.873 78.9431 -16.9405 75.0974 456.086 35.0231 -26.4337 2.74979 -1088.8 TIMING: 1493000 CPU: 34734.8, 0.0232018/step Wall: 34734.8, 0.0232018/step, 29.0474 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1493000 6349.1617 12209.5191 5017.6651 263.1152 -113536.0483 1125.7197 2.2924 0.0000 35119.3488 -53449.2263 307.6939 -88568.5751 -53265.9723 307.8302 -12321.1095 -155.7879 455138.4305 10.4489 9.3871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1493000 WRITING COORDINATES TO DCD FILE AT STEP 1493000 WRITING COORDINATES TO RESTART FILE AT STEP 1493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1493000 FINISHED WRITING RESTART VELOCITIES SMD 1493100 -20.3787 -7.96643 -7.52158 0 0 -141.141 PRESSURE: 1493100 -11371.7 180.993 165.563 180.993 -11847.3 173.8 148.743 157.067 -13334.6 GPRESSURE: 1493100 832.851 -32.7528 135.043 109.176 298.593 202.986 225.298 220.036 -1223.58 PRESSAVG: 1493100 716.892 66.0211 -42.9604 66.0211 433.086 -1.36821 -60.9678 -15.0348 -1139.57 GPRESSAVG: 1493100 713.591 73.5034 -39.1205 62.2795 437.531 7.64876 -56.8204 -6.15025 -1148.49 ENERGY: 1493100 6342.2333 12199.7244 5024.4534 253.8592 -113533.7248 1188.8500 3.9825 0.0000 35057.8068 -53462.8152 307.1547 -88520.6220 -53274.5738 307.2913 -12184.5503 -30.7121 455593.1353 3.4677 0.8768 SMD 1493200 -20.0938 -8.16719 -7.96792 0 0 -110.199 PRESSURE: 1493200 -11199.4 90.8281 222.245 90.8281 -11427.1 266.621 211.802 260.005 -12622.9 GPRESSURE: 1493200 1170.93 42.5833 300.32 11.8578 650.531 108.2 189.061 72.5399 -451.689 PRESSAVG: 1493200 714.447 110.952 120.696 110.952 365.385 76.309 108.206 65.6972 -1096.12 GPRESSAVG: 1493200 713.568 97.354 113.673 120.288 365.232 63.9361 113.636 61.4548 -1102.91 ENERGY: 1493200 6310.8344 12129.2622 5045.5198 272.2254 -113340.3419 1125.2529 1.5543 0.0000 35056.1775 -53399.5154 307.1404 -88455.6929 -53217.7576 308.1502 -11749.7806 456.5912 454725.2291 -5.4303 -8.0349 SMD 1493300 -19.6787 -8.81525 -7.82313 0 0 -120.329 PRESSURE: 1493300 -11735 -132.681 175.585 -132.681 -11947.8 209.809 163.074 206.751 -13251.3 GPRESSURE: 1493300 640.856 57.3622 217.356 -25.3048 241.195 284.456 143.785 -33.6329 -1182.08 PRESSAVG: 1493300 559.818 105.208 16.5357 105.208 374.595 26.9698 6.52834 18.2929 -951.806 GPRESSAVG: 1493300 564.75 118.455 13.893 100.378 376.464 33.2458 -0.23579 14.099 -946.523 ENERGY: 1493300 6367.3020 12329.1482 4989.4297 272.9813 -113498.5695 1147.9372 1.1759 0.0000 35035.7962 -53354.7991 306.9619 -88390.5953 -53173.2208 308.2183 -12311.3624 -100.0086 454446.0890 -5.7980 -1.7697 SMD 1493400 -19.9953 -8.75143 -7.46783 0 0 -145.084 PRESSURE: 1493400 -11671.2 424.171 -188.417 424.171 -11750.6 -464.212 -192.526 -470.168 -13082 GPRESSURE: 1493400 365.624 117.581 -59.4489 377.676 476.228 -253.395 89.3245 -251.787 -925.256 PRESSAVG: 1493400 637.173 146.76 71.8987 146.76 435.076 -14.2091 60.4628 -18.3019 -1053.6 GPRESSAVG: 1493400 630.98 140.054 71.3377 149.533 424.693 -16.7848 63.714 -11.155 -1051.03 ENERGY: 1493400 6370.4192 12220.3192 5094.9345 238.0594 -113546.8396 1179.4306 0.7259 0.0000 34996.4024 -53446.5484 306.6167 -88442.9508 -53264.7688 307.8192 -12167.8952 -27.8013 454755.7936 6.2178 1.5478 SMD 1493500 -20.438 -8.87523 -7.39614 0 0 -150.135 PRESSURE: 1493500 -11244.8 -88.2821 -126.257 -88.2821 -12362.1 -441.506 -120.902 -450.929 -13253.3 GPRESSURE: 1493500 545.593 47.9433 -114.757 -6.99177 -13.8694 -194.17 22.2615 -227.157 -1112.17 PRESSAVG: 1493500 659.044 153.921 -100.265 153.921 355.883 52.89 -97.3401 46.8608 -1036.15 GPRESSAVG: 1493500 648.94 154.82 -98.1715 149.868 361.543 48.9748 -103.66 57.9001 -1028.75 ENERGY: 1493500 6383.7076 12265.6080 5018.8899 246.7644 -113464.9201 1061.4856 1.5571 0.0000 35055.9385 -53430.9689 307.1383 -88486.9074 -53247.5694 307.6470 -12286.7704 -193.4806 455299.7712 -7.0745 -6.0895 SMD 1493600 -20.5335 -8.62654 -7.94487 0 0 -112.079 PRESSURE: 1493600 -11423 189.325 -111.151 189.325 -11895 -225.125 -108.624 -235.304 -12779.3 GPRESSURE: 1493600 793.15 144.192 -7.95357 306.519 201.73 -32.699 115.13 -28.5729 -762.741 PRESSAVG: 1493600 593.169 96.8792 18.7954 96.8792 468.008 -92.8959 20.44 -105.1 -1067.83 GPRESSAVG: 1493600 609.257 92.0934 11.8776 99.6209 471.183 -90.9845 22.7881 -117.403 -1072.22 ENERGY: 1493600 6426.0627 12259.8064 5056.2957 233.6850 -113514.1475 1075.6988 2.0691 0.0000 35035.2109 -53425.3189 306.9567 -88460.5298 -53240.0024 308.0261 -12032.4466 77.3796 454545.8015 -2.2176 2.7389 SMD 1493700 -20.5521 -8.44968 -7.84156 0 0 -119.326 PRESSURE: 1493700 -11910.8 169.775 99.2357 169.775 -11767.5 -328.01 97.1658 -331.378 -12766.1 GPRESSURE: 1493700 229.594 13.045 211.107 144.535 403.201 -143.975 39.2897 -57.2233 -931.315 PRESSAVG: 1493700 522.179 217.673 50.5001 217.673 438.37 -192.066 49.7693 -199.233 -971.496 GPRESSAVG: 1493700 524.178 216.473 55.9128 216.913 427.339 -191.543 50.7563 -196.346 -966.133 ENERGY: 1493700 6313.8493 12325.8364 5057.7320 271.6047 -113509.5417 1058.2702 0.6824 0.0000 35049.0949 -53432.4719 307.0784 -88481.5667 -53250.4447 307.6904 -12148.1513 -99.5066 454249.3610 -3.6493 -4.8723 SMD 1493800 -20.5922 -8.52697 -8.06232 0 0 -104.058 PRESSURE: 1493800 -11400.6 -142.228 45.732 -142.228 -12526.9 78.0242 39.5106 74.6276 -13313.5 GPRESSURE: 1493800 660.309 -75.5238 -78.0924 -294.615 -8.39281 167.133 27.0526 -74.8485 -1113.43 PRESSAVG: 1493800 622.942 153.396 101.578 153.396 489.228 -40.0074 93.0212 -45.0752 -1038.59 GPRESSAVG: 1493800 614.411 161.81 102.59 161.383 499.363 -49.8311 96.4231 -46.5787 -1043.55 ENERGY: 1493800 6335.0035 12263.1625 5043.5622 252.3747 -113697.8487 1157.4422 1.3535 0.0000 35086.2460 -53558.7041 307.4039 -88644.9502 -53372.9377 307.8871 -12413.6717 -153.8396 454732.1454 24.5255 23.4085 SMD 1493900 -20.5989 -8.50097 -7.77876 0 0 -123.828 PRESSURE: 1493900 -11257.9 38.688 64.7994 38.688 -11329.4 479.259 63.0339 473.048 -13246.3 GPRESSURE: 1493900 832.764 2.77182 -170.115 -58.8377 806.987 265.082 53.6739 -62.8363 -999.779 PRESSAVG: 1493900 542.262 222.916 52.7762 222.916 437.799 75.8504 48.4362 71.1934 -874.492 GPRESSAVG: 1493900 552.722 220.854 50.7202 215.722 436.286 75.4593 36.2776 64.4088 -878.924 ENERGY: 1493900 6407.9416 12151.8594 5029.6823 259.8100 -113702.6018 1335.7705 1.0408 0.0000 34979.6243 -53536.8728 306.4697 -88516.4971 -53353.5003 308.4136 -11944.5323 213.3236 455203.6259 35.1897 36.6948 SMD 1494000 -20.4473 -7.79686 -7.91605 0 0 -114.359 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1494000 -11590.9 -118.025 31.9583 -118.025 -12130 -98.9611 19.065 -101.049 -13137.7 GPRESSURE: 1494000 449.326 79.535 -56.2726 24.0406 153.303 -272.404 -70.138 -85.3033 -1148.39 PRESSAVG: 1494000 632.121 42.0436 58.4502 42.0436 409.199 7.05989 51.564 3.10698 -1047.75 GPRESSAVG: 1494000 630.64 36.9452 65.5269 47.2653 402.388 15.9517 49.0268 10.9621 -1053.45 TIMING: 1494000 CPU: 34758, 0.0231939/step Wall: 34758, 0.0231939/step, 29.031 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1494000 6282.9509 12205.2753 5019.8910 228.1418 -113344.7249 1205.5057 1.5534 0.0000 34907.4899 -53493.9169 305.8377 -88401.4068 -53305.9867 306.2239 -12286.1938 -181.9198 455851.1037 -2.1435 -6.8064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1494000 WRITING COORDINATES TO DCD FILE AT STEP 1494000 WRITING COORDINATES TO RESTART FILE AT STEP 1494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1494000 FINISHED WRITING RESTART VELOCITIES SMD 1494100 -20.4407 -8.15489 -8.04103 0 0 -105.745 PRESSURE: 1494100 -11929.7 166.782 245.843 166.782 -12044.3 -91.2196 241.668 -94.7349 -13034 GPRESSURE: 1494100 327.282 475.068 80.8907 273.104 446.422 -106.953 116.788 41.2608 -772.293 PRESSAVG: 1494100 549.796 46.3792 106.012 46.3792 422.21 40.4067 94.0423 40.8108 -1014.03 GPRESSAVG: 1494100 545.28 51.0102 93.7205 28.3316 423.475 35.3802 107.692 43.4351 -1002.4 ENERGY: 1494100 6261.9687 12295.4018 5051.1675 250.6847 -113487.4733 1210.0985 1.0032 0.0000 34923.6540 -53493.4950 305.9793 -88417.1490 -53314.3955 306.8287 -12336.0016 0.4701 455867.1272 -14.0093 -11.2160 SMD 1494200 -20.0217 -8.38217 -8.53419 0 0 -71.5499 PRESSURE: 1494200 -12047.9 -46.5603 109.458 -46.5603 -11750.3 -101.038 97.0999 -95.3713 -13252.5 GPRESSURE: 1494200 181.435 -35.1286 -55.1755 -128.357 324.197 -125.022 -132.39 -73.9071 -984.039 PRESSAVG: 1494200 647.263 111.625 42.3252 111.625 366.266 26.6921 34.4023 29.196 -1035.9 GPRESSAVG: 1494200 651.783 93.2791 55.1866 132.752 364.501 25.9723 29.8967 12.6849 -1037.14 ENERGY: 1494200 6290.2735 12206.7073 5016.4960 247.1938 -113455.9786 1119.0559 1.2706 0.0000 35146.4339 -53428.5475 307.9312 -88574.9814 -53241.6993 306.9183 -12350.2326 -159.4688 455790.7027 -7.4577 -6.9513 SMD 1494300 -20.1016 -8.45582 -7.77037 0 0 -124.689 PRESSURE: 1494300 -11560.3 62.4087 162.75 62.4087 -11771.7 378.185 145.133 380.043 -12638.6 GPRESSURE: 1494300 668.63 49.9632 78.4742 -20.5501 433.312 121.02 74.6343 182.717 -678.221 PRESSAVG: 1494300 659.932 17.436 59.3933 17.436 369.175 51.4822 45.2654 54.7698 -1065.4 GPRESSAVG: 1494300 664.819 25.6301 53.3485 5.77375 372.951 58.1422 46.2549 62.9657 -1074.27 ENERGY: 1494300 6297.4630 12153.2704 5016.4484 258.3088 -113474.5020 1132.1226 1.3025 0.0000 35093.2733 -53522.3129 307.4654 -88615.5861 -53337.4448 307.3890 -11990.2110 141.2404 454193.0509 -12.0966 -12.1665 SMD 1494400 -20.3675 -7.92665 -7.28913 0 0 -158.194 PRESSURE: 1494400 -11785.1 -19.3126 -406.144 -19.3126 -11762.8 346.618 -413.962 346.341 -13376 GPRESSURE: 1494400 661.349 6.69375 -306.254 71.6965 393.703 269.955 -157.935 318.331 -1243.24 PRESSAVG: 1494400 648.055 171.389 -129.352 171.389 391.926 90.1424 -142.859 94.3345 -1076.29 GPRESSAVG: 1494400 639.072 183.275 -126.88 182.672 392.715 81.4716 -145.266 92.4802 -1065.78 ENERGY: 1494400 6365.7972 12175.8431 5028.9604 238.9387 -113390.1468 1007.2463 0.9057 0.0000 35094.8888 -53477.5666 307.4796 -88572.4555 -53292.2775 307.1890 -12307.9737 -62.7284 453852.5758 -12.1044 -11.3314 SMD 1494500 -20.503 -8.48213 -7.67095 0 0 -131.736 PRESSURE: 1494500 -12161.6 -77.8777 6.96209 -77.8777 -11635.7 239.681 -2.37288 239.483 -13578.5 GPRESSURE: 1494500 361.71 28.3724 139.531 2.82153 410.718 171.262 83.1539 80.7929 -1581.93 PRESSAVG: 1494500 627.342 46.2165 -30.5106 46.2165 513.854 28.7338 -38.9688 27.9765 -1061.32 GPRESSAVG: 1494500 629.618 38.1207 -21.9029 41.4949 506.131 36.6549 -40.5475 37.8538 -1065.1 ENERGY: 1494500 6358.1581 12172.3165 5031.0984 240.8461 -113116.7264 822.2540 0.4351 0.0000 34994.2011 -53497.4173 306.5974 -88491.6183 -53308.5756 306.4267 -12458.6191 -269.8337 455859.2633 26.6253 23.5502 SMD 1494600 -20.36 -8.66808 -7.84665 0 0 -119.598 PRESSURE: 1494600 -11222.6 128.525 14.0078 128.525 -11723 248.279 10.7745 247.78 -12947.5 GPRESSURE: 1494600 895.713 8.90689 -47.1169 31.7929 581.275 121.365 -150.751 159.444 -740.612 PRESSAVG: 1494600 626.779 102.134 40.7063 102.134 427.759 88.242 36.095 88.2793 -1095.21 GPRESSAVG: 1494600 628.624 99.9941 30.9262 94.0696 431.784 83.3962 37.4621 80.6338 -1096.95 ENERGY: 1494600 6354.6308 12092.4549 5006.8732 247.7948 -113574.3439 1277.0832 0.6811 0.0000 35085.8424 -53508.9836 307.4003 -88594.8260 -53318.9504 307.1088 -11964.3827 245.4588 454681.8571 -13.5568 -12.1809 SMD 1494700 -20.7901 -8.64487 -7.34373 0 0 -154.609 PRESSURE: 1494700 -11602.1 -30.3242 -140.242 -30.3242 -11986.4 131.569 -137.062 127.164 -13181 GPRESSURE: 1494700 676.13 16.7024 -190.636 157.376 657.132 124.246 -180.091 24.2386 -888.822 PRESSAVG: 1494700 689.128 109.646 56.2856 109.646 400.488 128.449 58.1381 127.429 -1034.25 GPRESSAVG: 1494700 681.908 111.624 61.9709 123.553 407.889 137.673 61.8489 119.053 -1031.65 ENERGY: 1494700 6389.8184 12267.9209 5011.1458 243.1578 -113713.5586 1266.0995 1.5803 0.0000 35123.1395 -53410.6963 307.7271 -88533.8358 -53225.5258 307.6870 -12256.4895 148.1467 454110.5146 18.4550 19.3821 SMD 1494800 -20.6867 -8.6943 -6.99612 0 0 -178.83 PRESSURE: 1494800 -12015.8 -7.94076 -292.741 -7.94076 -11921.1 322.195 -292.464 315.216 -13222.6 GPRESSURE: 1494800 511.189 78.1033 -279.82 203.662 337.532 144.227 -157.349 75.1709 -869.797 PRESSAVG: 1494800 589.7 98.4773 23.8456 98.4773 399.885 125.148 29.0094 119.406 -1015.4 GPRESSAVG: 1494800 597.15 120.713 14.7592 93.7861 391.442 120.25 20.2914 136.906 -1019.09 ENERGY: 1494800 6370.8744 12190.7670 4982.5313 226.5188 -113315.0565 1164.2733 1.0692 0.0000 35112.4488 -53266.5737 307.6334 -88379.0225 -53084.6801 307.6544 -12386.5065 -7.0255 454663.8439 -8.6058 -10.1671 SMD 1494900 -20.428 -8.53106 -7.06553 0 0 -174.077 PRESSURE: 1494900 -11350.9 12.2236 -76.2474 12.2236 -11371.6 123.963 -86.8192 123.704 -12954.4 GPRESSURE: 1494900 897.879 -12.275 -267.275 68.9293 857.452 93.3575 -45.8924 156.893 -1029.65 PRESSAVG: 1494900 566.678 118.071 11.1938 118.071 398.608 190.983 5.62999 186.215 -925.683 GPRESSAVG: 1494900 562.761 106.23 11.4393 100.751 400.224 188.849 20.9872 183.351 -929.344 ENERGY: 1494900 6371.0586 12115.1538 5012.7617 232.4892 -113465.6044 1145.8125 1.0676 0.0000 35297.1004 -53290.1606 309.2512 -88587.2609 -53109.3053 308.2560 -11892.2870 241.8921 454418.5865 13.2008 11.2138 SMD 1495000 -20.2231 -8.10993 -7.2041 0 0 -164.52 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1495000 -12392.3 -219.532 156.444 -219.532 -12242.2 140.017 146.402 128.625 -13331 GPRESSURE: 1495000 -36.9224 -23.4884 263.07 -44.7424 -283.687 -18.5347 83.4332 190.054 -1477.76 PRESSAVG: 1495000 501.923 64.3848 15.2936 64.3848 325.993 124.903 9.94208 121.099 -867.87 GPRESSAVG: 1495000 499.836 59.9227 13.9732 79.0906 329.224 129.535 8.44544 118.832 -861.114 TIMING: 1495000 CPU: 34781.2, 0.0231565/step Wall: 34781.2, 0.0231565/step, 28.9777 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1495000 6255.6976 12329.7392 5029.0041 230.7835 -113266.8526 864.0942 2.1490 0.0000 35230.4048 -53324.9802 308.6669 -88555.3850 -53138.7552 308.5068 -12655.1714 -599.4553 455082.5808 -13.3183 -10.6847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1495000 WRITING COORDINATES TO DCD FILE AT STEP 1495000 WRITING COORDINATES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART VELOCITIES SMD 1495100 -20.0633 -8.15104 -7.81504 0 0 -122.141 PRESSURE: 1495100 -10761.1 9.1699 120.223 9.1699 -10826.6 176.575 109.666 161.846 -12570.3 GPRESSURE: 1495100 1534.12 10.5093 116.023 69.0521 1249.91 16.964 175.493 79.9879 -543.116 PRESSAVG: 1495100 491.468 104.38 12.1566 104.38 459.857 47.4255 0.809116 32.7123 -970.21 GPRESSAVG: 1495100 503.605 111.519 9.6877 112.918 459.997 41.351 -0.406738 30.6654 -972.253 ENERGY: 1495100 6376.5192 12103.7700 4975.5646 236.9368 -113519.5558 1427.4209 1.9609 0.0000 35062.9934 -53334.3901 307.2001 -88397.3835 -53156.1135 308.5734 -11386.0003 746.9709 453431.6980 -6.2947 -2.8840 SMD 1495200 -20.5178 -8.03942 -8.03376 0 0 -107.014 PRESSURE: 1495200 -12051.7 -40.7693 266.349 -40.7693 -12537.4 256.583 273.383 246.879 -13874.3 GPRESSURE: 1495200 72.8203 31.3308 223.578 106.693 -331.594 174.315 312.224 -130.629 -1938.33 PRESSAVG: 1495200 624.423 137.09 73.8751 137.09 468.412 84.4914 74.4964 69.2178 -960.996 GPRESSAVG: 1495200 615.329 136.496 73.4494 126.357 473.241 90.1676 71.5926 72.4003 -963.872 ENERGY: 1495200 6490.3826 12298.0883 5015.2643 236.1211 -113506.9796 1092.4324 1.8355 0.0000 35150.4131 -53222.4423 307.9661 -88372.8554 -53038.3982 308.1128 -12821.1394 -732.3687 455341.6208 43.9463 41.5657 SMD 1495300 -20.8214 -8.31911 -8.11691 0 0 -101.307 PRESSURE: 1495300 -11608.7 182.401 164.101 182.401 -11708.5 240.277 174.555 221.904 -13653.6 GPRESSURE: 1495300 790.277 242.811 85.4603 240.397 758.668 107.118 -21.3858 77.4317 -1444.47 PRESSAVG: 1495300 583.676 170.172 9.09039 170.172 481.063 59.7947 17.9756 46.2658 -1067.22 GPRESSAVG: 1495300 584.312 160.824 9.06906 167.876 473.069 53.2617 15.5892 45.3211 -1058.33 ENERGY: 1495300 6382.5110 12261.0878 4983.7394 234.7878 -113457.6916 1239.3311 2.2640 0.0000 35048.4198 -53305.5507 307.0725 -88353.9705 -53121.5845 308.0753 -12323.6158 34.8255 454583.8448 -0.8283 -0.3149 SMD 1495400 -20.8534 -8.18549 -8.30202 0 0 -88.5146 PRESSURE: 1495400 -11757.7 -123.262 -231.446 -123.262 -12150.3 17.4564 -221.846 -5.02884 -13672.2 GPRESSURE: 1495400 482.839 -22.0975 -219.765 -28.1821 227.33 -234.282 -146.139 -83.0759 -1411.23 PRESSAVG: 1495400 636.235 131.116 -103.611 131.116 457.421 -78.3155 -93.6609 -99.4114 -1096.33 GPRESSAVG: 1495400 633.418 128.048 -94.3342 131.663 460.73 -76.6126 -98.9232 -97.4924 -1096.51 ENERGY: 1495400 6317.8598 12236.6063 5057.1322 241.6569 -113280.9141 1019.6952 3.0975 0.0000 35118.0285 -53286.8377 307.6823 -88404.8662 -53097.7126 308.1375 -12526.7548 -233.6885 454987.6439 -0.8903 -0.7869 SMD 1495500 -20.6092 -8.14055 -8.12271 0 0 -101.042 PRESSURE: 1495500 -11724.7 405.068 67.5982 405.068 -11834.5 -183.658 67.2088 -207.461 -13346.8 GPRESSURE: 1495500 649.392 203.395 162.814 278.277 305.392 -231.959 -30.9582 -123.897 -1230.98 PRESSAVG: 1495500 688.69 230.807 5.29355 230.807 446.76 45.1618 11.865 21.7041 -1033.86 GPRESSAVG: 1495500 693.329 233.882 6.68328 232.9 441.918 46.3247 17.3969 14.4985 -1036.18 ENERGY: 1495500 6349.2936 12270.1351 5060.0739 240.4672 -113377.5950 1106.9464 2.1162 0.0000 35175.5806 -53172.9822 308.1866 -88348.5628 -52980.7965 308.3301 -12301.9896 -92.0638 453981.0535 33.8630 33.0235 SMD 1495600 -20.2589 -8.3216 -8.54447 0 0 -71.8088 PRESSURE: 1495600 -11325.3 69.6348 -181.838 69.6348 -11612.5 -110.895 -188.498 -132.28 -13105.4 GPRESSURE: 1495600 1139.35 -80.8275 -103.746 -62.0741 524.372 5.57716 -42.2884 -44.2496 -598.216 PRESSAVG: 1495600 751.213 195.59 -31.1965 195.59 303.745 -113.478 -35.169 -135.194 -1106.86 GPRESSAVG: 1495600 752.109 195.261 -32.955 199.843 306.13 -115.156 -26.4821 -125.042 -1105.73 ENERGY: 1495600 6345.7506 12319.8504 5038.1981 244.5010 -113569.2558 1234.8115 2.0163 0.0000 35241.4897 -53142.6382 308.7640 -88384.1279 -52960.8711 309.3412 -12014.3819 355.1674 454039.1674 -17.3000 -15.8286 SMD 1495700 -19.4975 -8.61782 -8.10485 0 0 -102.423 PRESSURE: 1495700 -11519.9 472.391 -297.237 472.391 -10990.5 -514.983 -304.409 -529.351 -12881.3 GPRESSURE: 1495700 759.865 243.55 -85.7289 333.214 949.685 -249.38 -273.757 -73.0175 -898.535 PRESSAVG: 1495700 555.942 120.796 -42.214 120.796 524.894 -63.9878 -45.9445 -81.8033 -1102.01 GPRESSAVG: 1495700 556.102 109.72 -44.7995 129.229 532.286 -57.0785 -57.1276 -85.903 -1101.66 ENERGY: 1495700 6401.2644 12312.4998 5090.1622 255.6281 -113532.8371 1324.5402 2.5609 0.0000 34990.3021 -53155.8794 306.5633 -88146.1815 -52975.3873 308.7444 -11797.2286 270.3384 454920.7631 -7.0567 -4.4248 SMD 1495800 -19.0676 -8.75065 -8.01016 0 0 -109.071 PRESSURE: 1495800 -12276.4 126.217 -77.4156 126.217 -11845.9 -27.7186 -83.7611 -36.5481 -13170.4 GPRESSURE: 1495800 88.9505 141.658 120.428 -92.5553 501.999 -153.461 116.301 -53.5914 -1093.5 PRESSAVG: 1495800 643.505 117.313 57.0063 117.313 465.786 -67.8689 47.954 -81.0479 -1108.23 GPRESSAVG: 1495800 640.284 129.679 54.5649 108.079 463.455 -73.3407 52.2306 -77.4132 -1110.81 ENERGY: 1495800 6398.1082 12244.8524 5040.8360 242.0264 -113601.5384 1318.1380 1.5868 0.0000 35120.0074 -53235.9834 307.6997 -88355.9908 -53049.5328 308.3337 -12430.9144 -167.5173 453622.5105 0.3524 -2.3559 SMD 1495900 -19.3847 -8.48297 -7.86961 0 0 -118.906 PRESSURE: 1495900 -12003.9 -242.209 75.4354 -242.209 -11920.3 -177.648 67.315 -180.186 -13500 GPRESSURE: 1495900 635.907 -240.457 177.782 -144.146 397.524 -154.171 85.6511 -160.419 -1217.06 PRESSAVG: 1495900 650.031 92.0737 39.341 92.0737 532.34 -74.7569 30.1247 -77.8412 -1149.28 GPRESSAVG: 1495900 655.196 91.3486 37.1292 90.1934 521.91 -75.5447 24.9597 -80.0184 -1149.37 ENERGY: 1495900 6433.0149 12424.6192 5000.5514 234.5912 -113614.7894 1369.5944 1.7183 0.0000 34822.3636 -53328.3363 305.0919 -88150.6999 -53153.7101 307.9837 -12474.7420 -61.2101 454091.5566 11.0320 9.2457 SMD 1496000 -19.6053 -8.66682 -7.54446 0 0 -141.566 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1496000 -11817.4 22.6007 5.51177 22.6007 -11590 18.9321 1.12353 14.0562 -13733 GPRESSURE: 1496000 690.2 71.0129 -64.6982 17.5302 473.845 -90.2275 -190.752 -203.262 -1310.06 PRESSAVG: 1496000 691.384 117.531 35.2224 117.531 535.257 -78.3602 31.5491 -81.5616 -1226.46 GPRESSAVG: 1496000 688.919 117.614 42.8806 111.262 535.247 -74.3863 37.4632 -83.8135 -1229.41 TIMING: 1496000 CPU: 34804.3, 0.0231744/step Wall: 34804.3, 0.0231744/step, 28.9937 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1496000 6371.4584 12156.8053 5003.9801 256.2913 -113545.1148 1201.7012 2.1343 0.0000 35266.9948 -53285.7492 308.9875 -88552.7440 -53106.0373 308.8147 -12380.1079 -48.6726 454506.4342 0.0607 -1.7477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1496000 WRITING COORDINATES TO DCD FILE AT STEP 1496000 WRITING COORDINATES TO RESTART FILE AT STEP 1496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1496000 FINISHED WRITING RESTART VELOCITIES SMD 1496100 -20.1555 -8.22315 -7.71071 0 0 -130.085 PRESSURE: 1496100 -12112.1 173.349 391.494 173.349 -11632.2 -304.587 372.303 -314.826 -13663.1 GPRESSURE: 1496100 462.848 178.878 149.708 132.813 287.674 -155.539 -3.31317 -337.397 -1147.5 PRESSAVG: 1496100 694.337 100.711 13.9153 100.711 488.354 -159.691 2.32282 -165.425 -1212.42 GPRESSAVG: 1496100 688.422 106.53 11.1912 107.051 487.989 -159.543 -3.17123 -165.71 -1204.47 ENERGY: 1496100 6365.4683 12127.3440 5037.6703 246.2127 -113602.7084 1417.8405 2.8056 0.0000 35009.2669 -53396.1001 306.7294 -88405.3670 -53206.7394 308.2173 -12469.1038 -132.3248 453987.8253 -9.9087 -9.3517 SMD 1496200 -20.4352 -7.90076 -7.35392 0 0 -154.944 PRESSURE: 1496200 -11877.5 198.026 112.276 198.026 -11354.7 -248.085 106.155 -246.535 -13820.7 GPRESSURE: 1496200 732.66 50.6655 -181.662 42.7752 543.44 -31.54 -139.949 -197.66 -1217.04 PRESSAVG: 1496200 692.013 134.786 88.1041 134.786 511.997 -162.651 76.486 -167.445 -1151.55 GPRESSAVG: 1496200 700.94 129.35 79.5004 133.234 512.846 -173.259 74.7259 -157.976 -1154.77 ENERGY: 1496200 6428.4951 12198.7170 4976.9250 232.1036 -113673.9125 1247.0761 1.4679 0.0000 35223.3466 -53365.7812 308.6051 -88589.1278 -53187.2058 308.3516 -12350.9771 19.6854 454129.6213 17.4856 19.6710 LDB: ============= START OF LOAD BALANCING ============== 34853.5 LDB: ============== END OF LOAD BALANCING =============== 34853.5 SMD 1496300 -20.5275 -8.17248 -7.88772 0 0 -117.925 PRESSURE: 1496300 -12061.5 -454.697 341.207 -454.697 -11325.6 51.8457 333.159 42.5774 -13273.9 GPRESSURE: 1496300 380.87 -234.677 257.162 -149.966 528.283 117.436 66.5075 105.764 -990.998 PRESSAVG: 1496300 590.175 40.9525 30.2523 40.9525 590.728 -44.9653 24.542 -50.6203 -1209.67 GPRESSAVG: 1496300 587.987 45.6537 36.8574 47.6675 592.963 -48.6763 22.9027 -56.5452 -1208.34 ENERGY: 1496300 6356.2702 12210.3578 5048.0247 260.2684 -113830.5910 1431.4039 1.8602 0.0000 35159.5518 -53362.8541 308.0461 -88522.4059 -53177.4715 308.3914 -12220.3372 -27.2817 454004.6093 -9.5881 -9.1299 LDB: ============= START OF LOAD BALANCING ============== 34855.8 LDB: TIME 34855.8 LOAD: AVG 1.55371 MAX 1.60534 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26788 LDB: TIME 34855.8 LOAD: AVG 1.55371 MAX 1.60534 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26788 LDB: ============== END OF LOAD BALANCING =============== 34855.8 SMD 1496400 -20.3849 -8.48476 -7.78517 0 0 -125.12 PRESSURE: 1496400 -11417.8 -71.3884 90.7888 -71.3884 -11372.4 -224.425 73.681 -228.987 -12644.6 GPRESSURE: 1496400 799.674 34.0977 2.41105 57.4484 868.987 -72.3009 96.6637 -10.2049 -531.091 PRESSAVG: 1496400 665.35 18.5622 50.8265 18.5622 550.215 -34.737 39.258 -39.0555 -1251.4 GPRESSAVG: 1496400 660.936 20.5767 52.5003 18.3198 556.262 -21.6651 54.1988 -44.6473 -1255.69 ENERGY: 1496400 6496.8728 12199.2132 5009.8854 237.8083 -114035.9034 1441.4227 2.1146 0.0000 35320.7784 -53327.8081 309.4587 -88648.5865 -53144.1498 308.5553 -11811.5736 379.1897 453360.0153 -11.9464 -12.8298 SMD 1496500 -20.4268 -8.26532 -8.53719 0 0 -72.9394 PRESSURE: 1496500 -11437.9 206.974 -74.9225 206.974 -11836.1 211.195 -96.2504 205.272 -13550.9 GPRESSURE: 1496500 640.772 257.848 42.9436 363.993 16.028 84.3936 -21.4356 -50.9596 -1261.99 PRESSAVG: 1496500 675.752 34.6297 8.98246 34.6297 577.639 -115.177 -9.37428 -121.596 -1226.41 GPRESSAVG: 1496500 680.534 20.159 2.11555 33.1963 569.835 -119.867 -17.0586 -123.176 -1225.51 ENERGY: 1496500 6335.6933 12342.0692 5119.4458 261.1952 -113350.3065 1000.7047 2.0810 0.0000 34985.4551 -53303.6622 306.5208 -88289.1173 -53118.3364 308.7720 -12274.9646 -201.7313 455019.1004 8.9938 8.2859 SMD 1496600 -20.5508 -7.92128 -9.09092 0 0 -34.537 PRESSURE: 1496600 -10846.5 -125.433 -384.34 -125.433 -11134.6 108.798 -403.348 104.103 -13029.9 GPRESSURE: 1496600 1370.74 125.316 -451.403 33.3001 1030.3 56.9738 -221.851 20.0837 -694.521 PRESSAVG: 1496600 655.635 143.405 19.4502 143.405 533.999 2.15922 -1.76499 -2.52899 -1295.41 GPRESSAVG: 1496600 657.077 146.57 21.5571 140.636 538.387 13.1037 1.60432 -15.1636 -1293.17 ENERGY: 1496600 6327.9714 12151.7814 5065.5313 254.4602 -113842.8210 1520.6302 2.0482 0.0000 35203.6877 -53316.7107 308.4328 -88520.3984 -53132.2928 308.7234 -11670.3464 568.8399 453270.6306 -35.2599 -32.5705 SMD 1496700 -20.8662 -7.73567 -8.82842 0 0 -52.8445 PRESSURE: 1496700 -11949.1 351.616 169.272 351.616 -11763.3 131.803 161.571 120.87 -13251.5 GPRESSURE: 1496700 656.747 394.258 90.727 300.261 442.317 105.169 -7.53587 150.378 -991.754 PRESSAVG: 1496700 708.329 49.2467 -95.154 49.2467 584.131 -38.7643 -105.362 -48.1641 -1224.74 GPRESSAVG: 1496700 708.862 62.5738 -95.7936 48.1967 586.917 -42.3137 -107.888 -26.0466 -1222.3 ENERGY: 1496700 6402.4052 12153.5433 5044.5361 247.9619 -113941.3326 1547.1332 1.4488 0.0000 35271.0849 -53273.2192 309.0233 -88544.3041 -53091.2710 308.6337 -12321.2984 35.7700 454312.6484 22.5723 24.4935 SMD 1496800 -20.9562 -8.01637 -8.36221 0 0 -85.3053 PRESSURE: 1496800 -11563.1 564.178 -107.762 564.178 -11507.2 271.114 -110.872 253.017 -13850.5 GPRESSURE: 1496800 650.717 494.027 -43.21 522.218 314.425 260.355 103.958 119.459 -1356.79 PRESSAVG: 1496800 670.482 227.047 -37.3316 227.047 614.127 -6.07618 -43.5401 -22.154 -1325.07 GPRESSAVG: 1496800 671.588 222.329 -27.9436 221.567 615.753 -17.0447 -38.2416 -26.1866 -1328.88 ENERGY: 1496800 6420.3392 12271.9021 5043.5434 260.3405 -113816.5741 1277.1819 2.1474 0.0000 35193.9619 -53347.1575 308.3476 -88541.1194 -53157.8111 308.7010 -12306.8933 -130.5499 453654.2285 -13.4864 -13.8473 SMD 1496900 -20.464 -8.14943 -8.45071 0 0 -79.2262 PRESSURE: 1496900 -11267.3 336.982 -95.0317 336.982 -11258.4 -190.312 -97.5731 -194.469 -13665.3 GPRESSURE: 1496900 990.416 362.288 46.7098 179.674 935.297 -146.915 69.7058 -146.088 -1234.19 PRESSAVG: 1496900 648.329 302.903 -9.32208 302.903 646.892 -61.5196 -10.5667 -73.022 -1303.42 GPRESSAVG: 1496900 646.655 306.048 -11.5101 304.748 638.236 -56.9125 -13.3134 -76.0078 -1297.61 ENERGY: 1496900 6340.4957 12205.1896 5002.1886 237.3569 -113635.9863 1405.1728 1.6179 0.0000 35153.5158 -53290.4491 307.9932 -88443.9649 -53101.4053 308.7397 -12063.6898 230.5069 454677.6994 -2.7334 -4.2383 SMD 1497000 -19.2425 -7.77192 -8.23606 0 0 -94.2092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1497000 -11887.8 351.242 88.8151 351.242 -11820.2 -52.4407 73.7643 -56.986 -13992.4 GPRESSURE: 1497000 432.379 404.294 155.889 301.21 395.405 -50.7033 208.66 -32.9472 -1699.84 PRESSAVG: 1497000 707.45 212.216 -81.0565 212.216 562.345 -74.2519 -92.2081 -82.1567 -1254.26 GPRESSAVG: 1497000 705.095 211.385 -89.3452 216.159 575.787 -67.928 -94.3759 -83.0036 -1266.48 TIMING: 1497000 CPU: 34827.7, 0.023368/step Wall: 34827.7, 0.023368/step, 29.2295 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1497000 6439.9498 12152.5070 5002.1722 250.9396 -113753.5772 1302.6223 2.2090 0.0000 35205.9898 -53397.1876 308.4530 -88603.1773 -53210.2254 308.3642 -12566.8114 -290.6854 454927.9932 5.1791 4.8016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1497000 WRITING COORDINATES TO DCD FILE AT STEP 1497000 WRITING COORDINATES TO RESTART FILE AT STEP 1497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1497000 FINISHED WRITING RESTART VELOCITIES SMD 1497100 -18.7927 -8.15699 -8.46526 0 0 -78.3545 PRESSURE: 1497100 -10591.4 33.026 101.068 33.026 -11053.3 -327.869 87.7463 -334.921 -13300.4 GPRESSURE: 1497100 1280.6 187.415 152.808 143.613 1078.49 -293.668 130.489 -101.852 -940.083 PRESSAVG: 1497100 817.707 191.756 -48.6307 191.756 441.8 -93.8344 -64.5312 -97.414 -1276.66 GPRESSAVG: 1497100 810.669 185.248 -44.8938 195.407 446.892 -95.6823 -57.8284 -97.3058 -1271.14 ENERGY: 1497100 6329.1656 12189.6295 5065.2172 258.7111 -113675.2120 1331.1926 1.2391 0.0000 35184.8709 -53315.1861 308.2680 -88500.0570 -53136.2031 308.3420 -11648.3944 473.0006 454656.5045 -5.7178 -4.5264 SMD 1497200 -19.1947 -8.31776 -8.19462 0 0 -97.2272 PRESSURE: 1497200 -11523.6 106.274 -45.3015 106.274 -11697.9 -187.247 -63.4572 -178.307 -13885.7 GPRESSURE: 1497200 532.736 49.5969 -7.95891 40.3371 307.664 -164.74 -239.742 9.19002 -1458.31 PRESSAVG: 1497200 792.872 185.041 41.0679 185.041 512.21 -36.236 24.9128 -34.7825 -1318.93 GPRESSAVG: 1497200 800.265 197.502 38.4116 177.835 498.041 -45.5773 19.5705 -25.6435 -1322.32 ENERGY: 1497200 6403.3644 12203.5382 5090.5142 260.0198 -113503.7603 1085.0567 1.2386 0.0000 35252.8352 -53207.1931 308.8634 -88460.0283 -53019.7385 309.3130 -12369.0573 -205.9691 455758.5926 -4.6170 -8.0056 SMD 1497300 -19.7283 -8.49036 -8.33664 0 0 -87.4298 PRESSURE: 1497300 -11852.1 467.663 216.127 467.663 -12362.2 -116.885 196.297 -103.863 -14445.1 GPRESSURE: 1497300 304.187 104.966 104.739 210.983 77.5732 -133.297 -55.1481 -13.4596 -2044.73 PRESSAVG: 1497300 696.95 178.671 14.7533 178.671 507.295 -96.3878 -6.65012 -86.0391 -1120.56 GPRESSAVG: 1497300 701.855 162.536 18.1516 181.31 507.647 -90.8971 -10.0406 -95.8176 -1117.46 ENERGY: 1497300 6444.7161 12265.1108 5022.3270 234.6475 -113553.8974 1053.2990 1.4280 0.0000 35273.3743 -53258.9947 309.0434 -88532.3691 -53070.5915 309.1648 -12886.5024 -554.3244 455675.4758 27.8968 30.6809 SMD 1497400 -20.3125 -8.88831 -7.88333 0 0 -118.995 PRESSURE: 1497400 -11093.9 189.605 293.064 189.605 -11950.3 -235.84 273.366 -223.949 -13664.4 GPRESSURE: 1497400 680.57 108.774 1.17061 274.649 274.582 -221.828 -70.3689 -152.903 -1206.2 PRESSAVG: 1497400 764.007 51.4599 -24.5656 51.4599 408.312 -53.6437 -45.2723 -39.6838 -1274.88 GPRESSAVG: 1497400 751.769 61.147 -32.4724 45.6938 417.918 -48.7388 -48.7585 -39.0098 -1271.7 ENERGY: 1497400 6415.2341 12258.3142 5038.6406 251.8681 -113403.4821 1156.3281 1.6548 0.0000 34994.5560 -53286.8862 306.6005 -88281.4422 -53101.0965 308.6267 -12236.2168 -83.6835 455728.8814 -34.1884 -34.0049 SMD 1497500 -20.4973 -8.67861 -7.86462 0 0 -120.364 PRESSURE: 1497500 -11287.3 -130.844 374.979 -130.844 -11153.1 238.605 352.928 248.236 -13784.4 GPRESSURE: 1497500 871.969 -4.40144 264.656 71.232 673.801 347.105 12.671 108.371 -1127.98 PRESSAVG: 1497500 748.498 101.03 -53.9226 101.03 500.791 -15.6839 -78.239 -7.96558 -1242.68 GPRESSAVG: 1497500 760.694 96.287 -42.4779 95.9442 494.632 -19.7104 -74.9916 2.56749 -1240.28 ENERGY: 1497500 6397.7496 12225.9268 5055.1910 258.2955 -113787.6428 1408.1381 2.2678 0.0000 35208.5622 -53231.5118 308.4755 -88440.0740 -53051.0175 308.1823 -12074.9201 139.2646 454685.8756 2.2042 5.0160 SMD 1497600 -20.4939 -8.2908 -8.13659 0 0 -101.537 PRESSURE: 1497600 -11245.5 -251.762 215.379 -251.762 -11383.5 38.6169 191.831 38.7528 -13950 GPRESSURE: 1497600 740.11 -62.8668 171.149 -10.2319 576.846 -41.5217 162.397 -71.973 -1622.9 PRESSAVG: 1497600 793.117 1.92224 -11.0942 1.92224 607.907 17.4344 -34.0718 24.6761 -1389.92 GPRESSAVG: 1497600 788.068 9.70467 -7.40513 16.0396 617.829 29.838 -27.3182 5.50834 -1394.52 ENERGY: 1497600 6410.4329 12278.9275 5085.3903 242.3628 -113216.0699 1052.0496 2.6071 0.0000 34914.4654 -53229.8342 305.8988 -88144.2996 -53056.3555 308.2224 -12192.9903 -101.9816 454913.8554 3.6999 3.7940 SMD 1497700 -20.5567 -8.17444 -8.23102 0 0 -95.0458 PRESSURE: 1497700 -11667.8 -26.3012 207.91 -26.3012 -11730.4 55.7312 181.843 62.4409 -13445.7 GPRESSURE: 1497700 921.613 54.1527 265.174 2.7624 649.045 177.065 181.678 -147.888 -984.163 PRESSAVG: 1497700 701.869 -15.8293 141.627 -15.8293 472.632 -42.666 115.605 -40.6816 -1224.04 GPRESSAVG: 1497700 708.062 -21.5792 135.76 -27.2133 469.455 -46.3709 112.007 -39.3786 -1224.53 ENERGY: 1497700 6274.2344 12301.0325 5057.1953 247.8278 -114114.1218 1613.4297 2.9822 0.0000 35436.7690 -53180.6510 310.4749 -88617.4200 -52997.4152 308.9814 -12281.3255 195.4987 453112.0177 -16.5144 -15.6710 SMD 1497800 -20.5128 -8.11439 -7.76201 0 0 -127.702 PRESSURE: 1497800 -11983.8 -296.14 -286.115 -296.14 -12271.4 -13.9728 -305.163 0.347049 -13660.3 GPRESSURE: 1497800 605.739 -133.949 -214.662 61.5734 78.4059 136.771 55.7981 131.077 -1172.1 PRESSAVG: 1497800 757.173 -16.0498 -53.2099 -16.0498 476.595 -20.5489 -72.5961 -12.635 -1266.25 GPRESSAVG: 1497800 758.196 -16.7956 -45.5564 -10.5728 475.393 -28.0099 -72.9411 0.955001 -1267.05 ENERGY: 1497800 6345.4124 12325.2985 5130.7007 247.2512 -113659.7777 1192.2257 1.9388 0.0000 35230.7590 -53186.1914 308.6700 -88416.9504 -53003.1319 310.2906 -12638.5047 -162.6529 454331.9258 -10.8268 -11.1537 SMD 1497900 -20.1208 -7.82672 -7.57173 0 0 -140.992 PRESSURE: 1497900 -11330.1 -134.973 203.058 -134.973 -11612.2 18.0257 181.298 33.4497 -13538.5 GPRESSURE: 1497900 859.906 -17.7761 54.2476 8.51205 686.07 -54.1942 132.257 117.858 -1069.82 PRESSAVG: 1497900 783.474 4.78123 81.9579 4.78123 447.691 92.6233 57.2256 109.941 -1292.72 GPRESSAVG: 1497900 774.26 3.06137 84.9277 7.75258 452.41 99.0121 43.8321 104.423 -1291.07 ENERGY: 1497900 6433.3979 12259.3481 5066.8122 241.9057 -113791.5327 1344.4925 2.8956 0.0000 35314.7056 -53127.9750 309.4055 -88442.6806 -52950.1226 309.1071 -12160.2574 158.7195 454612.1855 -20.5193 -21.4658 SMD 1498000 -19.4169 -8.43368 -7.73852 0 0 -129.473 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1498000 -11139.9 115.125 240.294 115.125 -11747 -104.028 220.346 -91.801 -13604 GPRESSURE: 1498000 960.552 153.859 328.721 188.656 615.074 -107.252 237.428 -145.148 -1377.92 PRESSAVG: 1498000 775.825 -10.7107 81.6768 -10.7107 601.735 45.5751 59.7806 60.246 -1343.58 GPRESSAVG: 1498000 767.329 0.0667679 74.8166 -11.1023 597.364 43.7226 66.5083 51.6043 -1343.32 TIMING: 1498000 CPU: 34851, 0.0232449/step Wall: 34851, 0.0232449/step, 29.0691 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1498000 6491.3065 12227.7220 5052.4974 242.2241 -113498.3643 1243.8280 2.0922 0.0000 35199.7995 -53038.8948 308.3988 -88238.6943 -52862.2728 309.0663 -12163.6439 65.9006 454240.6218 11.3274 7.1257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1498000 WRITING COORDINATES TO DCD FILE AT STEP 1498000 WRITING COORDINATES TO RESTART FILE AT STEP 1498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1498000 FINISHED WRITING RESTART VELOCITIES SMD 1498100 -19.5577 -8.62622 -7.90664 0 0 -117.862 PRESSURE: 1498100 -11567.4 12.1343 188.869 12.1343 -11583.9 217.554 177.978 227.065 -13436.8 GPRESSURE: 1498100 736.231 32.9969 146.606 84.2796 573.594 177.703 141.233 7.04931 -1264.81 PRESSAVG: 1498100 652.336 30.1197 76.3364 30.1197 499.387 -4.17454 62.9155 5.87639 -1251.46 GPRESSAVG: 1498100 659.57 27.4678 70.1213 19.2387 503.731 -8.80302 70.2591 9.20365 -1256.81 ENERGY: 1498100 6371.1190 12204.7460 5105.0803 229.0528 -113727.6688 1488.9675 3.2644 0.0000 35300.1607 -53025.2780 309.2781 -88325.4387 -52839.1480 309.1952 -12196.0155 15.0065 454838.7023 -33.2441 -31.1711 SMD 1498200 -20.2734 -8.30187 -7.85102 0 0 -121.795 PRESSURE: 1498200 -11405 228.836 -142.51 228.836 -11253.2 -46.2963 -155.418 -31.6831 -13713.1 GPRESSURE: 1498200 474.94 278.97 -130.863 216.075 495.895 -160.992 -216.439 -51.8358 -1407.62 PRESSAVG: 1498200 731.985 113.024 36.1976 113.024 604.136 12.4629 27.6934 24.3571 -1325.59 GPRESSAVG: 1498200 726.765 109.489 45.7007 115.593 596.11 23.0748 21.8817 34.109 -1323.26 ENERGY: 1498200 6546.6088 12263.4243 5041.1831 255.1239 -113471.1438 1114.6630 3.9255 0.0000 35272.5258 -52973.6893 309.0359 -88246.2151 -52791.2199 310.4305 -12123.7694 -145.5951 455722.7155 3.5112 -0.1295 SMD 1498300 -20.5849 -8.69325 -7.76119 0 0 -128.106 PRESSURE: 1498300 -11525.6 130.003 -437.228 130.003 -11393 -97.5514 -458.511 -81.1979 -13314.9 GPRESSURE: 1498300 669.61 179.941 -342.285 -23.9781 423.39 -202.442 -102.125 -170.269 -1210.28 PRESSAVG: 1498300 655.149 135.215 -4.78481 135.215 569.019 -24.8043 -22.6134 -10.012 -1214.43 GPRESSAVG: 1498300 666.176 136.776 -5.58665 139.341 576.514 -21.2645 -22.9659 -11.1751 -1210.59 ENERGY: 1498300 6461.8022 12185.0271 4985.2851 242.0474 -113545.3995 1320.8334 4.2605 0.0000 35308.3207 -53037.8232 309.3495 -88346.1439 -52849.1216 309.0526 -12077.8559 -39.0937 455392.9460 3.2458 10.7007 SMD 1498400 -20.5659 -8.7098 -7.95203 0 0 -114.916 PRESSURE: 1498400 -11183.2 224.839 -82.8134 224.839 -12013.6 88.9909 -99.4213 105.074 -13123.7 GPRESSURE: 1498400 782.793 51.9871 71.1897 96.7899 120.332 -62.8365 -0.0044977 110.83 -940.626 PRESSAVG: 1498400 631.562 97.1745 23.0758 97.1745 492.874 -56.4582 3.15667 -43.0667 -1173.04 GPRESSAVG: 1498400 626.979 83.558 27.9848 95.9596 496.33 -66.4409 -1.42814 -41.5015 -1173.79 ENERGY: 1498400 6377.9690 12237.4092 5019.2398 268.1609 -113438.8637 1225.7573 3.5277 0.0000 35260.9810 -53045.8188 308.9348 -88306.7998 -52861.9143 309.7099 -12106.8415 -12.5001 455739.9489 -16.2001 -16.8264 SMD 1498500 -20.5398 -8.4886 -8.27587 0 0 -92.4857 PRESSURE: 1498500 -11894.8 345.673 -67.3455 345.673 -11679.4 -374.598 -82.1181 -361.795 -13009.7 GPRESSURE: 1498500 446.889 308.415 -33.995 281.821 657.148 -219.143 -61.7014 -356.764 -855.245 PRESSAVG: 1498500 697.645 106.759 -85.556 106.759 475.622 -126.258 -101.844 -110.067 -1083.31 GPRESSAVG: 1498500 694.803 119.08 -92.3971 108.819 472.057 -121.238 -88.1259 -117.682 -1079.82 ENERGY: 1498500 6461.9764 12315.3801 5126.8357 255.5978 -113586.5188 1134.0585 1.9118 0.0000 35222.5956 -53068.1629 308.5985 -88290.7585 -52878.4284 309.6264 -12194.6270 82.9305 455321.2518 29.9868 29.0140 SMD 1498600 -20.6785 -8.0601 -8.03181 0 0 -109.512 PRESSURE: 1498600 -11946.4 96.0122 114.667 96.0122 -11420.5 -96.4419 104.972 -86.5669 -13401.6 GPRESSURE: 1498600 726.935 -7.07591 120.591 208.305 979.097 -5.21687 24.2782 -46.691 -1019.3 PRESSAVG: 1498600 662.193 166.665 32.8201 166.665 479.177 -137.747 19.1862 -127.139 -1119.29 GPRESSAVG: 1498600 666.641 169.933 37.5158 161.678 480.508 -132.729 9.28748 -120.244 -1123.08 ENERGY: 1498600 6390.5966 12331.8457 5037.8525 262.6333 -113747.3264 1364.7890 1.8514 0.0000 35294.9257 -53062.8322 309.2322 -88357.7579 -52870.7118 310.4265 -12256.1497 228.9105 454802.5479 7.3600 8.0234 SMD 1498700 -20.659 -8.10325 -7.80205 0 0 -125.545 PRESSURE: 1498700 -11302.5 71.0223 24.8845 71.0223 -11587.4 -227.607 12.3015 -221.76 -13735.7 GPRESSURE: 1498700 693.713 128.891 -18.698 306.154 611.518 -135.789 93.8663 -128.034 -1427.74 PRESSAVG: 1498700 673.267 170.708 151.111 170.708 541.273 -64.3378 140.875 -54.8479 -1221.82 GPRESSAVG: 1498700 667.391 169.091 141.801 183.372 536.831 -71.4274 138.283 -59.4936 -1226.06 ENERGY: 1498700 6320.9324 12354.5308 4965.4358 234.8703 -113157.5045 1001.7284 2.1845 0.0000 35248.8472 -53028.9751 308.8285 -88277.8223 -52844.5549 309.1547 -12208.5304 -40.8368 455315.2771 -2.4264 -7.2799 SMD 1498800 -20.7564 -8.58995 -7.84739 0 0 -122.464 PRESSURE: 1498800 -11823.3 473.502 20.3315 473.502 -12185.9 -74.4294 7.2418 -64.4321 -13981.1 GPRESSURE: 1498800 285.764 310.678 -1.57625 309.223 147.512 86.1681 -107.577 67.3781 -1533.59 PRESSAVG: 1498800 710.564 128.064 17.1697 128.064 520.921 -79.0905 0.416059 -72.3551 -1186.83 GPRESSAVG: 1498800 702.799 123.064 21.5216 122.186 527.666 -76.2946 2.08846 -70.3053 -1195.01 ENERGY: 1498800 6409.9904 12281.0296 5026.4162 240.6841 -113290.6318 916.3321 2.5578 0.0000 35303.4864 -53110.1353 309.3072 -88413.6216 -52922.8132 309.2172 -12663.4269 -366.7706 455436.7664 14.8860 11.8189 SMD 1498900 -20.5832 -8.12119 -8.42927 0 0 -82.1053 PRESSURE: 1498900 -10733.6 589.611 -261.372 589.611 -11530.8 271.073 -263.628 281.931 -13243.7 GPRESSURE: 1498900 1248.2 350.962 46.0189 341.326 734.587 469.743 10.5029 386.977 -929.989 PRESSAVG: 1498900 757.96 129.231 -3.92754 129.231 473.459 -101.831 -14.4642 -90.5218 -1253.68 GPRESSAVG: 1498900 764.654 124.763 0.948833 124.342 471.635 -94.6014 -13.7695 -96.8584 -1246.61 ENERGY: 1498900 6367.0189 12313.1847 5012.6073 264.6409 -113780.9503 1375.1932 1.7943 0.0000 35237.3419 -53209.1692 308.7277 -88446.5111 -53029.1650 308.1818 -11836.0174 350.9318 454516.3391 -7.4198 -3.4402 SMD 1499000 -20.2169 -8.31508 -8.63445 0 0 -67.9194 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1499000 -11096.2 424.363 -105.717 424.363 -11444.6 -127.573 -117.876 -119.958 -13091.8 GPRESSURE: 1499000 886.853 342.479 42.8616 199.146 820.043 -6.00493 4.89223 162.096 -901.904 PRESSAVG: 1499000 729.208 119.592 -43.342 119.592 451.527 -214.765 -48.1331 -205.564 -1236.78 GPRESSAVG: 1499000 735.147 124.802 -46.0688 112.18 452.328 -219.515 -41.5408 -194.282 -1235.18 TIMING: 1499000 CPU: 34874.3, 0.0233066/step Wall: 34874.3, 0.0233066/step, 29.1397 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1499000 6388.7199 12267.5683 5030.2805 256.0981 -113731.8888 1329.4522 3.1735 0.0000 35208.0258 -53248.5705 308.4708 -88456.5963 -53062.9065 308.6994 -11877.5545 268.3307 454290.3759 -18.6831 -15.9008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1499000 WRITING COORDINATES TO DCD FILE AT STEP 1499000 WRITING COORDINATES TO RESTART FILE AT STEP 1499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1499000 FINISHED WRITING RESTART VELOCITIES SMD 1499100 -20.2719 -8.2979 -8.46464 0 0 -79.7866 PRESSURE: 1499100 -11934.4 114.901 101.758 114.901 -11556.7 172.568 97.2836 171.795 -13891 GPRESSURE: 1499100 250.346 183.391 117.634 41.341 655.588 246.758 94.7133 11.9619 -1460.94 PRESSAVG: 1499100 735.282 95.943 32.3169 95.943 495.045 -131.121 24.4046 -126.516 -1201.94 GPRESSAVG: 1499100 735.259 94.0906 38.0592 102.893 497.223 -138.155 16.7682 -120.414 -1197.98 ENERGY: 1499100 6411.7934 12360.8304 5065.2505 258.6689 -113154.6301 839.5644 2.9001 0.0000 34973.0654 -53242.5571 306.4122 -88215.6225 -53056.2832 308.7079 -12460.6719 -185.0021 455721.8283 9.4617 11.5021 SMD 1499200 -20.2982 -8.27609 -8.18104 0 0 -99.5609 PRESSURE: 1499200 -11962.2 242.351 209.46 242.351 -12121.5 -63.9359 212.514 -60.5742 -13409.5 GPRESSURE: 1499200 437.971 160.722 130.25 241.285 379.02 -196.575 90.3004 39.7952 -907.573 PRESSAVG: 1499200 686.508 38.9899 84.2431 38.9899 438.113 -132.776 81.8851 -129.845 -1108.85 GPRESSAVG: 1499200 687.58 42.4882 74.2477 46.1574 431.796 -135.862 84.54 -133.205 -1107.58 ENERGY: 1499200 6469.6842 12206.5554 5034.5770 243.5346 -113726.0133 1209.9436 2.2677 0.0000 35315.3475 -53244.1032 309.4111 -88559.4507 -53064.6980 309.4584 -12497.7594 -30.1937 453878.8382 5.2565 3.9321 SMD 1499300 -20.4272 -8.42559 -7.73478 0 0 -130.636 PRESSURE: 1499300 -11310 -25.7251 -74.3003 -25.7251 -11802 194.369 -82.8115 196.087 -13154.7 GPRESSURE: 1499300 1020.35 -86.7458 -60.9858 -120.532 589.205 149.021 43.6717 -35.0701 -886.667 PRESSAVG: 1499300 711.287 121.403 41.4698 121.403 460.509 -35.4558 42.0248 -30.6351 -1217.38 GPRESSAVG: 1499300 702.32 123.203 36.4169 120.828 461.367 -24.843 42.7449 -34.5725 -1224.83 ENERGY: 1499300 6474.8181 12291.5070 4989.4272 248.6985 -113470.5618 973.4899 1.5607 0.0000 35232.6260 -53258.4343 308.6864 -88491.0604 -53077.2897 308.7397 -12088.8942 240.9615 452960.9021 -15.1930 -20.3796 SMD 1499400 -20.8951 -8.92023 -7.90244 0 0 -119.057 PRESSURE: 1499400 -11528.7 94.0523 -16.7075 94.0523 -11770 30.0443 -21.2328 30.7462 -13408.9 GPRESSURE: 1499400 795.476 174.511 44.2907 -60.9746 554.61 11.9809 32.1361 -31.9996 -1183.64 PRESSAVG: 1499400 747.415 166.672 -9.46621 166.672 520.841 95.4629 -16.5003 94.1741 -1280.2 GPRESSAVG: 1499400 748.635 165.008 -7.5318 151.009 517.949 91.5192 -20.8016 90.5931 -1280.2 ENERGY: 1499400 6400.2990 12281.3460 5034.8691 255.8495 -113457.6996 1078.6329 2.4350 0.0000 35168.5569 -53235.7113 308.1250 -88404.2682 -53047.6565 308.7035 -12235.8962 55.4825 454070.4565 -3.9811 -4.5386 SMD 1499500 -20.7929 -9.15909 -7.77733 0 0 -127.818 PRESSURE: 1499500 -11604.6 291.243 42.6672 291.243 -11848.5 -218.169 34.2881 -213.899 -13260.4 GPRESSURE: 1499500 735.187 235.837 30.791 242.068 376.395 -66.28 -10.1537 -108.374 -1410.2 PRESSAVG: 1499500 747.339 234.546 -46.5666 234.546 369.303 -94.4951 -53.159 -91.976 -1120.85 GPRESSAVG: 1499500 751.051 224.541 -39.921 238.386 373.998 -97.6421 -49.9507 -95.3546 -1126.07 ENERGY: 1499500 6467.5444 12285.0729 5082.5340 251.1860 -113543.7876 1068.4737 1.2007 0.0000 35218.0878 -53169.6882 308.5590 -88387.7760 -52988.2135 309.1361 -12237.8482 -99.5375 454205.2715 -1.4027 -0.3410 SMD 1499600 -20.1621 -8.49993 -7.79056 0 0 -126.969 PRESSURE: 1499600 -11101.8 407.826 74.3601 407.826 -11313.5 -349.978 61.7376 -360.525 -13156.4 GPRESSURE: 1499600 1185.06 364.146 51.6535 249.939 651.435 -189.908 -12.7191 -65.6639 -1256.02 PRESSAVG: 1499600 726.968 148.41 -61.3023 148.41 424.309 -45.7481 -72.6153 -47.0073 -1091.05 GPRESSAVG: 1499600 728.315 159.584 -68.6049 143.266 422.739 -45.8496 -63.1671 -44.8903 -1088.99 ENERGY: 1499600 6486.9846 12196.9715 5068.7130 253.8212 -113363.8130 1115.6828 1.9456 0.0000 35174.5554 -53065.1389 308.1776 -88239.6943 -52881.3849 309.3076 -11857.2475 193.4916 455268.9583 20.0755 20.6893 SMD 1499700 -19.5357 -8.30125 -7.64676 0 0 -137.029 PRESSURE: 1499700 -11831.3 104.333 -146.109 104.333 -11769.7 -31.5043 -144.753 -40.9772 -13649.3 GPRESSURE: 1499700 582.027 94.4248 -45.8891 129.333 199.112 106.212 -67.6301 -27.3885 -1846.64 PRESSAVG: 1499700 709.346 158.758 -0.00639502 158.758 438.054 -80.6962 -5.14986 -92.2871 -1198.71 GPRESSAVG: 1499700 705.412 152.942 -0.457232 165.539 445.932 -80.5311 -14.9113 -88.0637 -1186.09 ENERGY: 1499700 6366.3216 12211.2044 5023.5687 252.9667 -113401.9900 1120.2087 2.2516 0.0000 35300.7917 -53124.6767 309.2836 -88425.4684 -52933.2411 308.3560 -12416.7700 -355.1659 455562.4063 -17.1037 -11.5802 SMD 1499800 -19.8555 -7.87724 -7.90528 0 0 -119.137 PRESSURE: 1499800 -11238.9 133.593 142.908 133.593 -11618.2 -67.0522 141.219 -81.3638 -12653.2 GPRESSURE: 1499800 1146.15 215.314 11.7907 79.8667 784.361 -247.527 5.70134 -67.4681 -966.609 PRESSAVG: 1499800 667.036 15.6958 -12.033 15.6958 464.873 -65.9124 -12.4068 -77.3227 -1168.02 GPRESSAVG: 1499800 671.356 20.8885 0.535683 20.3603 460.012 -74.4673 -10.208 -72.4566 -1177.01 ENERGY: 1499800 6343.3731 12261.7078 5074.0827 240.5454 -113686.2221 1392.5576 2.2872 0.0000 35218.9687 -53152.6994 308.5667 -88371.6681 -52961.5080 308.6067 -11836.7529 321.2992 455832.6024 -12.0376 -15.2156 SMD 1499900 -20.5409 -8.07465 -8.14155 0 0 -102.79 PRESSURE: 1499900 -11717.8 50.9244 304.1 50.9244 -12293.3 256.752 305.76 238.221 -13739.3 GPRESSURE: 1499900 387.969 -62.0601 226.719 52.9325 165.654 33.5604 322.532 147.429 -1503.06 PRESSAVG: 1499900 666.081 150.611 47.5508 150.611 389.478 -105.531 44.984 -121.546 -1014.67 GPRESSAVG: 1499900 675.255 135.152 44.0135 148.761 382.234 -97.9352 45.6202 -127.691 -1010.3 ENERGY: 1499900 6340.7032 12279.2579 5037.2589 246.9301 -113480.4570 1171.0034 3.1608 0.0000 35222.9701 -53179.1726 308.6018 -88402.1427 -52995.1366 308.9371 -12583.4727 -316.4803 456912.0841 13.6288 15.7312 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1500000 -20.5247 -8.05153 -8.30235 0 0 -91.6881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1500000 -11509.8 247.413 56.3849 247.413 -12224.1 23.7263 55.6992 1.77497 -13122.4 GPRESSURE: 1500000 996.02 147.228 66.7497 265.492 556.294 -193.2 -73.146 -118.479 -874.475 PRESSAVG: 1500000 743.757 147.879 42.8536 147.879 489.877 -215.155 44.5472 -237.17 -1217.72 GPRESSAVG: 1500000 738.976 155.83 44.2321 153.135 492.409 -207.125 36.9332 -241.338 -1218.24 TIMING: 1500000 CPU: 34897.5, 0.023266/step Wall: 34897.5, 0.023266/step, 29.0825 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500000 6470.9066 12153.4348 5044.9397 246.6757 -113614.0647 1447.7143 3.5101 0.0000 35009.6581 -53237.2253 306.7329 -88246.8835 -53056.3839 308.0237 -12285.4470 225.9464 455814.2768 5.3048 4.3817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500000 WRITING COORDINATES TO DCD FILE AT STEP 1500000 WRITING COORDINATES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART VELOCITIES SMD 1500100 -20.5451 -7.8453 -8.35535 0 0 -88.0753 PRESSURE: 1500100 -11341.2 37.6106 283.802 37.6106 -11770.9 -663.707 275.626 -677.742 -13191.7 GPRESSURE: 1500100 1049.21 -15.7003 170.558 -95.5539 616.681 -402.514 168.334 -571.279 -873.564 PRESSAVG: 1500100 849.154 188.747 40.5688 188.747 393.645 -98.5682 35.8715 -113.369 -1151.7 GPRESSAVG: 1500100 846.825 199.717 31.1029 182.27 399.055 -98.5509 44.129 -111.653 -1164 ENERGY: 1500100 6423.1993 12308.0412 5032.1156 223.4627 -113579.1406 1252.4328 2.9770 0.0000 35066.7612 -53270.1509 307.2332 -88336.9121 -53085.3874 307.4147 -12101.2685 264.1094 455844.3750 30.3658 27.2921 SMD 1500200 -20.5749 -8.03949 -8.29731 0 0 -92.1769 PRESSURE: 1500200 -11946.7 58.2211 132.486 58.2211 -11508.4 -397.053 121.097 -411.307 -13270.6 GPRESSURE: 1500200 323.203 14.2216 22.0414 3.0776 313.784 -290.971 54.973 -247.937 -1115.94 PRESSAVG: 1500200 698.814 50.0022 20.6953 50.0022 425.664 -263.779 10.6747 -277.8 -1147.02 GPRESSAVG: 1500200 703.553 35.0569 33.0518 52.4078 414.558 -261.242 4.32431 -286.515 -1134.02 ENERGY: 1500200 6460.1289 12347.6322 5009.8291 234.2865 -113287.7774 1080.6246 2.5321 0.0000 34855.3263 -53297.4176 305.3807 -88152.7439 -53118.2761 307.8200 -12241.9103 -159.6510 456471.5934 -7.5153 -5.3014 LDB: ============= START OF LOAD BALANCING ============== 34946.6 LDB: ============== END OF LOAD BALANCING =============== 34946.6 SMD 1500300 -19.9685 -8.35332 -8.00085 0 0 -112.845 PRESSURE: 1500300 -11724.4 -96.9755 -12.8056 -96.9755 -11914.3 -259.62 -17.1952 -277.148 -13282.2 GPRESSURE: 1500300 556.189 36.7551 131.18 17.0846 93.84 -136.994 0.0337824 -239.134 -1078.24 PRESSAVG: 1500300 786.472 88.6633 -110.848 88.6633 431.908 -198.703 -119.241 -210.805 -1086.62 GPRESSAVG: 1500300 793.579 98.1856 -120.077 93.0785 436.324 -205.36 -109.85 -191.845 -1090.88 ENERGY: 1500300 6399.3453 12289.6605 5015.2099 248.5837 -113246.7613 987.9836 2.8102 0.0000 35078.8646 -53224.3036 307.3392 -88303.1683 -53039.2364 308.2442 -12306.9494 -142.7378 455997.3054 43.9198 46.3415 LDB: ============= START OF LOAD BALANCING ============== 34948.9 LDB: TIME 34948.9 LOAD: AVG 1.53202 MAX 1.58927 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24957 LDB: TIME 34948.9 LOAD: AVG 1.53202 MAX 1.58927 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24957 LDB: ============== END OF LOAD BALANCING =============== 34948.9 SMD 1500400 -19.7648 -8.38451 -7.9289 0 0 -117.913 PRESSURE: 1500400 -11486.1 243.111 -176.713 243.111 -11228.7 -670.233 -175.624 -688.225 -12965.3 GPRESSURE: 1500400 1150.75 191.497 55.1221 146.934 964.076 -330.753 -102.855 -183.49 -677.623 PRESSAVG: 1500400 734.698 99.18 -3.49785 99.18 272.147 -74.7906 -4.05279 -89.5665 -1114.8 GPRESSAVG: 1500400 720.958 101.784 -9.36407 102.704 275.594 -78.2599 -11.7567 -98.1563 -1108.64 ENERGY: 1500400 6391.8973 12107.0647 5019.4646 271.7215 -113556.7452 1327.6059 2.6979 0.0000 35217.6165 -53218.6769 308.5549 -88436.2934 -53037.6117 308.0503 -11893.3530 479.0670 454713.7328 -35.9861 -37.3633 SMD 1500500 -19.9031 -8.31071 -7.91417 0 0 -119.006 PRESSURE: 1500500 -12185.4 249.333 -28.7506 249.333 -12430.3 -54.7345 -40.9504 -63.3002 -14183.9 GPRESSURE: 1500500 469.561 262.291 2.64109 259.725 -277.572 137.478 -148.872 277.281 -1876.09 PRESSAVG: 1500500 765.115 101.642 -38.0126 101.642 413.066 -138.31 -43.4958 -152.851 -1125.27 GPRESSAVG: 1500500 765.518 105.987 -17.6543 90.3147 418.213 -144.988 -39.4404 -146.095 -1127.9 ENERGY: 1500500 6390.6134 12217.1501 5003.8853 244.0270 -113380.1641 1143.4241 2.4566 0.0000 35085.3627 -53293.2449 307.3961 -88378.6075 -53101.8376 308.1909 -12933.2124 -561.3684 455867.7377 17.6356 18.6093 SMD 1500600 -19.7432 -8.61489 -8.15248 0 0 -102.518 PRESSURE: 1500600 -12054.8 438.416 -229.859 438.416 -12167.6 -207.462 -237.143 -213.466 -13004.5 GPRESSURE: 1500600 562.647 367.445 -71.246 205.459 283.468 -196.131 -82.5528 70.2672 -882.729 PRESSAVG: 1500600 830.06 158.469 102.644 158.469 301.424 -38.2541 89.5342 -47.6266 -1083.89 GPRESSAVG: 1500600 829.861 150.092 94.1068 163.343 302.915 -29.4798 91.2221 -65.7963 -1089.2 ENERGY: 1500600 6406.5060 12224.6113 5021.8502 245.0382 -113532.2775 1136.8533 1.1807 0.0000 35266.6323 -53229.6055 308.9843 -88496.2379 -53043.5145 308.7776 -12408.9914 -12.2049 454953.1961 15.8637 14.5261 SMD 1500700 -19.8274 -8.5422 -7.7738 0 0 -128.898 PRESSURE: 1500700 -11338.5 214.91 -127.688 214.91 -11915.5 85.1796 -127.925 81.5042 -13696.5 GPRESSURE: 1500700 873.035 24.6195 100.19 78.783 331.704 101.296 225.082 82.8693 -1401.2 PRESSAVG: 1500700 795.619 98.231 48.0686 98.231 465.275 -50.6343 43.745 -57.1751 -1168.32 GPRESSAVG: 1500700 789.244 95.1069 47.6903 97.0209 447.754 -56.094 43.6081 -41.043 -1167.44 ENERGY: 1500700 6372.0695 12332.9982 5018.2622 253.7395 -113377.2718 1129.1294 1.3850 0.0000 35107.2494 -53162.4386 307.5879 -88269.6880 -52967.4710 309.0278 -12316.8175 -65.4869 454579.4523 30.8584 23.1874 SMD 1500800 -20.0069 -8.48584 -7.4983 0 0 -148.109 PRESSURE: 1500800 -11313.7 146.188 -338.678 146.188 -11907.1 59.8199 -341.487 63.372 -13298.3 GPRESSURE: 1500800 612.174 128.1 -12.5548 286.971 222.315 -159.338 -149.502 50.4926 -1530.82 PRESSAVG: 1500800 745.987 124.948 -141.047 124.948 392.203 -39.7347 -144.16 -38.9649 -1223.37 GPRESSAVG: 1500800 744.441 125.738 -133.483 123.214 402.929 -36.4772 -147.61 -35.7095 -1221.97 ENERGY: 1500800 6410.4022 12099.9394 5048.2377 245.8446 -113308.2534 1016.1033 0.9654 0.0000 35155.9073 -53330.8534 308.0142 -88486.7608 -53147.6172 308.7793 -12173.0354 -232.1107 454838.3781 -28.3937 -24.8679 SMD 1500900 -20.0733 -8.1639 -8.14404 0 0 -103.312 PRESSURE: 1500900 -11297.2 197.018 -206.978 197.018 -11504.4 -316.925 -206.251 -313.211 -13429.1 GPRESSURE: 1500900 474.376 177.402 -150.364 245.89 384.326 -61.4226 128.8 -144.565 -1367.67 PRESSAVG: 1500900 642.433 108.607 32.6212 108.607 389.834 -199.914 32.8452 -198.677 -1028.42 GPRESSAVG: 1500900 650.112 112.541 40.2624 112.874 389.117 -192.568 30.9978 -208.029 -1023.34 ENERGY: 1500900 6397.3320 12235.7421 5063.3195 255.4539 -113595.1512 1344.3047 1.2136 0.0000 35093.6281 -53204.1573 307.4685 -88297.7854 -53021.2786 307.8284 -12076.8873 -169.6544 454604.5541 1.2815 5.2971 SMD 1501000 -20.6736 -8.21995 -8.31198 0 0 -91.7139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1501000 -11505.6 272.583 -293.55 272.583 -11571.6 -210.827 -293.842 -204.589 -13222.2 GPRESSURE: 1501000 551.875 119.091 -4.87573 171.428 566.136 -24.6475 -75.0008 -54.4287 -990.428 PRESSAVG: 1501000 698.718 89.1079 29.4106 89.1079 439.849 -180.544 28.618 -174.988 -1204.63 GPRESSAVG: 1501000 707.985 77.3702 12.356 87.3553 439.704 -182.582 34.6525 -179.428 -1204.29 TIMING: 1501000 CPU: 34920.8, 0.0232457/step Wall: 34920.8, 0.0232457/step, 29.0507 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1501000 6441.1990 12227.2259 5067.0517 240.1527 -113478.9453 1191.7293 1.1544 0.0000 35088.2601 -53222.1723 307.4215 -88310.4324 -53042.7468 308.3644 -12099.8227 42.5278 454955.5091 -22.0215 -18.8673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1501000 WRITING COORDINATES TO DCD FILE AT STEP 1501000 WRITING COORDINATES TO RESTART FILE AT STEP 1501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1501000 FINISHED WRITING RESTART VELOCITIES SMD 1501100 -20.9807 -8.09178 -8.54492 0 0 -75.5989 PRESSURE: 1501100 -11181.1 241.595 -312.141 241.595 -12022.4 -457.959 -310.292 -453.061 -13311 GPRESSURE: 1501100 941.166 168.761 -129.729 151.674 454.368 -358.716 7.2358 -399.758 -787.809 PRESSAVG: 1501100 831.382 104.272 -48.7571 104.272 357.111 -167.447 -42.7261 -162.141 -1095.67 GPRESSAVG: 1501100 819.009 114.016 -45.6968 104.087 367.452 -170.067 -51.0445 -159.327 -1089.57 ENERGY: 1501100 6497.4839 12163.1966 5039.5911 244.0187 -113766.4779 1601.5392 0.6092 0.0000 35037.0246 -53183.0147 306.9726 -88220.0393 -53002.6760 307.6207 -12171.5093 202.5749 454847.8235 30.9398 32.2952 SMD 1501200 -20.6906 -8.28008 -8.24914 0 0 -96.2186 PRESSURE: 1501200 -11546.4 393.88 87.7214 393.88 -11863.8 -298.64 83.6647 -288.981 -13392.3 GPRESSURE: 1501200 801.919 125.918 117.707 133.159 502.348 -320.978 213.886 -250.209 -917.544 PRESSAVG: 1501200 829.873 70.2493 18.1259 70.2493 361.653 -125.219 15.039 -115.104 -1210.67 GPRESSAVG: 1501200 833.408 75.7827 18.6775 75.6573 352.307 -121.683 15.6401 -116.528 -1218.85 ENERGY: 1501200 6438.6098 12364.5038 5064.3069 271.3131 -113666.4546 1510.5105 0.9731 0.0000 34877.8012 -53138.4362 305.5776 -88016.2374 -52955.6149 308.3294 -12267.4766 128.9075 455481.9978 -6.3829 -11.0441 SMD 1501300 -20.694 -8.61409 -8.47241 0 0 -80.7759 PRESSURE: 1501300 -11472.6 113.429 -289.484 113.429 -11825.6 -182.413 -291.149 -180.091 -13492.7 GPRESSURE: 1501300 1014.88 89.4642 -331.682 -13.8782 708.506 -40.9995 -159.861 -150.531 -809.479 PRESSAVG: 1501300 834.521 42.3154 28.4577 42.3154 394.519 -42.2264 30.4718 -35.5855 -1196.75 GPRESSAVG: 1501300 832.111 40.616 34.1769 39.4034 391.916 -41.6575 34.1371 -32.5198 -1197.27 ENERGY: 1501300 6398.8246 12180.6708 4975.7960 266.9868 -113733.7433 1658.0538 0.9329 0.0000 35124.3032 -53128.1753 307.7373 -88252.4785 -52945.4324 308.3643 -12263.6537 304.6356 455890.6249 10.7643 8.9204 SMD 1501400 -20.2406 -8.74366 -7.79223 0 0 -128.103 PRESSURE: 1501400 -11297.5 202.421 -495.336 202.421 -12034 -19.0326 -497.86 -22.4631 -13785.3 GPRESSURE: 1501400 1089.56 403.681 -332.262 174.966 435.691 136.111 -454.61 39.8 -1273.51 PRESSAVG: 1501400 870.353 19.6945 -50.4848 19.6945 391.727 -125.769 -53.4289 -127.834 -1206.94 GPRESSAVG: 1501400 876.313 21.9058 -57.2151 21.2313 394.113 -132.466 -49.6954 -123.598 -1214.84 ENERGY: 1501400 6468.4909 12250.2037 4991.8447 255.6161 -113829.7013 1606.1144 2.0544 0.0000 35181.1730 -53074.2041 308.2356 -88255.3771 -52896.8233 308.6070 -12372.2519 83.9154 455582.4666 18.3811 18.5290 SMD 1501500 -19.996 -8.1274 -7.39644 0 0 -155.672 PRESSURE: 1501500 -11107 -335.715 -139.584 -335.715 -12006.5 156.038 -139.629 153.937 -13549.4 GPRESSURE: 1501500 899.004 -168.332 -15.7566 -198.138 315.232 110.379 -126.069 23.2814 -1473.32 PRESSAVG: 1501500 918.011 26.6951 11.3509 26.6951 415.683 -79.1906 11.4684 -81.7496 -1192.52 GPRESSAVG: 1501500 916.349 27.761 4.14801 12.6023 416.173 -69.5627 4.21554 -81.2657 -1192.24 ENERGY: 1501500 6461.5208 12364.1714 5016.3746 237.1466 -113143.6612 1027.3701 1.8629 0.0000 34923.7422 -53111.4724 305.9801 -88035.2147 -52936.2770 309.1022 -12220.9818 -86.3608 456476.1619 47.0581 46.7612 SMD 1501600 -20.3568 -8.44324 -7.22101 0 0 -167.93 PRESSURE: 1501600 -12016.3 -1.7386 -162.646 -1.7386 -11502.5 114.364 -163.862 107.541 -13641.8 GPRESSURE: 1501600 776.109 -136.863 42.8633 34.3583 355.32 17.5522 -116.226 114.042 -1331.43 PRESSAVG: 1501600 878.349 -33.1511 -75.0896 -33.1511 515.318 -113.699 -72.9911 -116.735 -1401.02 GPRESSAVG: 1501600 875.349 -34.3845 -73.184 -19.418 515.514 -117.637 -63.912 -123.852 -1393.65 ENERGY: 1501600 6415.0634 12235.4123 5042.6271 235.7819 -113757.2668 1485.8592 1.3360 0.0000 35280.5489 -53060.6380 309.1062 -88341.1869 -52869.4789 309.7025 -12386.8726 -66.6679 455693.8188 -2.4516 -0.9301 SMD 1501700 -20.3986 -8.54917 -7.29315 0 0 -162.987 PRESSURE: 1501700 -11875.3 105.496 -136.696 105.496 -11966.4 -22.68 -131.05 -27.3384 -13400.1 GPRESSURE: 1501700 488.346 115.789 66.2983 79.233 103.219 55.0816 -135.03 -6.82804 -1449.23 PRESSAVG: 1501700 743.819 70.5926 -12.53 70.5926 373.291 -83.3673 -13.8903 -91.0705 -1102.56 GPRESSAVG: 1501700 744.256 63.7757 -4.98698 66.2709 374.406 -86.1448 -10.5104 -87.3273 -1108.22 ENERGY: 1501700 6310.5694 12392.0595 4998.6290 249.8077 -113382.4401 1088.3870 1.0181 0.0000 35312.3128 -53029.6566 309.3845 -88341.9694 -52843.0800 309.4318 -12413.9370 -285.8888 456231.8821 4.8510 3.4804 SMD 1501800 -20.3098 -8.70604 -7.61184 0 0 -140.915 PRESSURE: 1501800 -11198.4 313.282 119.754 313.282 -11247.1 -17.2299 121.688 -15.4255 -12982.5 GPRESSURE: 1501800 1152.24 372.421 197.612 209.414 655.688 -57.991 70.2203 48.751 -840.561 PRESSAVG: 1501800 681.946 86.3085 -55.6372 86.3085 424.494 -161.763 -51.9296 -161.756 -1136.04 GPRESSAVG: 1501800 684.243 87.8069 -50.2143 84.1366 416.125 -155.025 -71.3261 -158.297 -1130.84 ENERGY: 1501800 6301.2480 12419.4403 5049.1980 246.1692 -113408.2719 1300.8881 0.7019 0.0000 35047.5995 -53043.0268 307.0653 -88090.6263 -52857.4924 309.2369 -11809.3574 322.4545 455407.3760 -9.8650 -10.1565 SMD 1501900 -20.2082 -9.06799 -7.82463 0 0 -126.2 PRESSURE: 1501900 -11507.1 -14.4721 -416.807 -14.4721 -11703.5 -37.0979 -406.394 -45.4557 -13573.3 GPRESSURE: 1501900 748.592 266.272 -225.279 87.6614 284.553 -112.458 -215.015 4.14349 -1399.99 PRESSAVG: 1501900 713.961 62.9331 -104.139 62.9331 365.545 -98.9694 -100.674 -102.57 -1176.55 GPRESSAVG: 1501900 706.946 58.9197 -113.32 73.1243 373.508 -103.86 -79.4964 -98.9867 -1172.14 ENERGY: 1501900 6409.9695 12242.2487 5048.4749 244.3311 -113350.8304 1153.6037 0.9345 0.0000 35141.8775 -53109.3906 307.8913 -88251.2681 -52925.3583 308.1578 -12261.3219 -122.2807 454607.4117 -32.3475 -30.5634 SMD 1502000 -19.5741 -8.61099 -7.89465 0 0 -121.404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1502000 -11546 110.738 -337.409 110.738 -11543.2 -1.03388 -330.597 -7.56665 -13418.6 GPRESSURE: 1502000 739.432 90.2614 -302.307 124.184 587.444 16.7984 -256.157 -58.4235 -974.691 PRESSAVG: 1502000 684.552 56.482 -62.1145 56.482 446.259 -99.6859 -54.4747 -109.326 -1186.75 GPRESSAVG: 1502000 686.36 61.8812 -61.8249 42.9636 452.975 -102.405 -59.8254 -117.374 -1189.57 TIMING: 1502000 CPU: 34944, 0.0232509/step Wall: 34944, 0.0232509/step, 29.0507 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1502000 6324.7783 12243.0285 5022.7088 252.8959 -113265.5105 1130.5109 2.1040 0.0000 35061.4190 -53228.0652 307.1863 -88289.4841 -53043.3074 308.6812 -12169.2529 117.3950 454784.0941 -18.6464 -16.7441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1502000 WRITING COORDINATES TO DCD FILE AT STEP 1502000 WRITING COORDINATES TO RESTART FILE AT STEP 1502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1502000 FINISHED WRITING RESTART VELOCITIES SMD 1502100 -19.4142 -8.13391 -7.80154 0 0 -127.943 PRESSURE: 1502100 -11424.5 -241.458 48.473 -241.458 -12149.5 -391.772 48.4612 -395.847 -13665.7 GPRESSURE: 1502100 696.234 -193.679 58.1068 -114.457 169.909 -335.998 92.6402 -317.469 -1322.15 PRESSAVG: 1502100 794.871 53.2068 15.8939 53.2068 380.034 -135.412 19.1525 -141.049 -1137.77 GPRESSAVG: 1502100 799.793 44.9879 5.43508 53.7123 373.618 -139.786 21.2991 -139.232 -1135.11 ENERGY: 1502100 6334.8529 12452.2100 4977.6097 250.7034 -113248.0988 921.2866 2.2108 0.0000 35134.2365 -53174.9891 307.8243 -88309.2256 -52996.7567 308.1865 -12413.2351 -152.0020 455576.3581 12.3775 12.7674 SMD 1502200 -19.6071 -8.19724 -7.65338 0 0 -138.306 PRESSURE: 1502200 -10969.2 -196.763 116.669 -196.763 -12240.9 -583.441 118.563 -596.55 -13559.5 GPRESSURE: 1502200 915.029 -112.124 57.3241 -255.452 4.64771 -319.511 146.94 -496.461 -1166.8 PRESSAVG: 1502200 840.615 -25.1656 21.0306 -25.1656 338.887 -233.487 19.4961 -241.465 -1179.88 GPRESSAVG: 1502200 839.337 -19.3773 38.4591 -21.7907 334.101 -224.276 11.3733 -240.405 -1181.71 ENERGY: 1502200 6365.3888 12434.0566 5114.4170 241.6625 -113420.5946 1016.5212 2.7975 0.0000 35149.2687 -53096.4822 307.9560 -88245.7509 -52909.1616 308.7486 -12256.5418 -82.3757 455298.7391 -0.1255 -2.7562 SMD 1502300 -19.6495 -8.51031 -7.83185 0 0 -125.976 PRESSURE: 1502300 -11044.2 226.327 126.218 226.327 -12044.4 -445.078 127.724 -456.271 -13750.2 GPRESSURE: 1502300 1176.27 221.188 63.1625 137.164 446.833 -191.096 20.8748 -183.87 -1436.42 PRESSAVG: 1502300 912.511 -94.4678 105.939 -94.4678 322.261 -223.793 108.556 -238.939 -1215.29 GPRESSAVG: 1502300 912.306 -92.0902 105.171 -95.0679 330.028 -231.009 108.306 -247.29 -1215.98 ENERGY: 1502300 6387.4238 12278.2508 5016.7796 239.5641 -113574.9998 1391.8866 1.9933 0.0000 35190.6699 -53068.4317 308.3188 -88259.1017 -52880.0243 309.0038 -12279.6098 62.2264 454547.2334 6.4941 8.7851 SMD 1502400 -19.9973 -8.92481 -8.03377 0 0 -112.016 PRESSURE: 1502400 -11881.7 28.7984 -8.76623 28.7984 -11808.1 -113.748 -7.42334 -127.739 -13447.4 GPRESSURE: 1502400 475.294 -28.942 -18.2019 101.988 265.749 -26.2363 -92.7187 -137.295 -1226.37 PRESSAVG: 1502400 738.734 -17.8471 60.1841 -17.8471 395.479 -91.1518 62.2058 -103.86 -1175.05 GPRESSAVG: 1502400 741.66 -9.31511 51.0929 -14.6434 386.025 -88.2016 64.4893 -97.7967 -1173.69 ENERGY: 1502400 6444.9331 12313.7328 5033.7867 266.3472 -113345.0130 1171.8638 2.6509 0.0000 35020.0663 -53091.6321 306.8240 -88111.6984 -52914.4738 308.9651 -12379.0359 -161.7768 455443.5891 -13.6114 -15.3355 SMD 1502500 -19.9092 -8.98057 -8.32177 0 0 -92.0754 PRESSURE: 1502500 -11735.3 43.5491 -84.2467 43.5491 -11491.8 -125.754 -78.5994 -139.618 -13543.1 GPRESSURE: 1502500 593.971 82.3698 -70.0092 71.291 565.641 5.3915 -140.518 171.697 -1158.99 PRESSAVG: 1502500 792.231 26.1606 89.569 26.1606 450.174 4.16314 94.4492 -10.1309 -1181.13 GPRESSAVG: 1502500 788.325 20.212 96.2945 23.2745 452.258 -7.08734 88.575 5.81763 -1181.07 ENERGY: 1502500 6348.0161 12209.7718 5055.1154 241.9270 -113485.8813 1282.0062 1.3318 0.0000 35259.8195 -53087.8934 308.9246 -88347.7129 -52906.3213 308.9641 -12256.7486 0.2071 455432.1309 20.4261 19.8374 SMD 1502600 -19.9315 -8.98121 -8.0508 0 0 -110.972 PRESSURE: 1502600 -11697 -147.559 -139.385 -147.559 -11330.3 -129.138 -142.263 -138.172 -13269.6 GPRESSURE: 1502600 681.406 -44.0893 -29.9931 17.2546 935.898 -67.3678 -142.262 -116.607 -864.824 PRESSAVG: 1502600 752.401 82.6709 19.1089 82.6709 392.403 15.4113 21.4803 3.98087 -1186.36 GPRESSAVG: 1502600 757.352 74.7268 12.8581 94.2805 394.941 25.2647 33.6066 -12.1488 -1191.7 ENERGY: 1502600 6402.5298 12223.1895 5065.3649 235.0987 -113444.7801 1313.4608 2.2558 0.0000 35215.0573 -52987.8233 308.5324 -88202.8805 -52805.6689 308.8246 -12098.9763 250.8264 455333.9004 -13.8519 -13.1353 SMD 1502700 -19.8918 -8.60886 -8.13849 0 0 -104.949 PRESSURE: 1502700 -10827.6 171.733 -16.9857 171.733 -12213.4 89.7178 -17.5686 85.4511 -13527.1 GPRESSURE: 1502700 1100.41 76.0868 54.5994 62.8554 173.566 90.0282 98.8429 -109.016 -1287.84 PRESSAVG: 1502700 793.954 10.0915 -47.2544 10.0915 404.525 2.89939 -48.9021 -4.83748 -1324.94 GPRESSAVG: 1502700 788.997 6.98908 -42.6363 -2.09199 400.337 3.6525 -54.2235 -13.6015 -1314.07 ENERGY: 1502700 6372.3979 12248.6041 5071.7962 261.6362 -113694.8440 1430.6516 1.2201 0.0000 35396.0495 -52912.4884 310.1182 -88308.5379 -52731.3348 309.5689 -12189.3594 -4.6206 455348.1446 -42.1548 -41.5797 SMD 1502800 -19.9931 -8.56722 -8.42463 0 0 -85.1377 PRESSURE: 1502800 -10816 -46.7805 107.997 -46.7805 -11532.3 37.7018 101.766 35.0862 -12983.8 GPRESSURE: 1502800 1266.58 -3.64479 -52.6194 -102.291 491.683 -108.891 -4.05221 -1.72772 -898.467 PRESSAVG: 1502800 849.59 86.0489 50.011 86.0489 481.101 93.6404 44.5166 91.0374 -1237.46 GPRESSAVG: 1502800 856.241 99.1398 33.1967 84.1293 482.161 88.4208 46.5465 100.762 -1258.53 ENERGY: 1502800 6345.4734 12347.4946 5061.2751 253.2837 -113392.3456 1374.2519 1.8988 0.0000 35166.6876 -52841.9805 308.1086 -88008.6681 -52659.7739 309.0820 -11777.3574 286.5987 455927.2009 31.0779 26.6253 SMD 1502900 -20.1231 -8.40035 -8.28108 0 0 -95.1806 PRESSURE: 1502900 -11488.9 -6.04551 405.265 -6.04551 -11284.7 51.0745 404.236 51.3215 -13141.6 GPRESSURE: 1502900 1007.98 -154.442 253.118 -103.372 765.313 -87.8814 277.996 -249.012 -806.015 PRESSAVG: 1502900 736.069 80.9228 12.2892 80.9228 503.571 -97.4239 9.8412 -96.513 -1216.83 GPRESSAVG: 1502900 736.053 78.0705 24.2202 81.7453 505.278 -98.2538 1.5768 -91.2942 -1202.45 ENERGY: 1502900 6365.2496 12349.4504 5038.8795 231.3420 -113830.8079 1478.9088 2.5249 0.0000 35430.4627 -52933.9899 310.4197 -88364.4526 -52747.9125 309.6707 -11971.7360 322.4268 454740.9129 7.6043 12.9595 SMD 1503000 -20.8936 -7.98781 -7.9005 0 0 -121.693 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1503000 -11766.1 25.204 39.9491 25.204 -11843.3 41.4509 32.5224 45.6523 -13636.3 GPRESSURE: 1503000 605.428 -147.02 -71.8908 -121.444 321.089 85.6494 -91.603 -67.4065 -1391.62 PRESSAVG: 1503000 664.44 45.4226 -2.67967 45.4226 541.525 -113.04 -4.04952 -108.93 -1211.23 GPRESSAVG: 1503000 670.309 32.8808 -4.2998 46.7672 544.017 -110.962 -2.42462 -117.144 -1211.54 TIMING: 1503000 CPU: 34967.3, 0.0232768/step Wall: 34967.3, 0.0232768/step, 29.0765 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1503000 6435.4408 12340.3394 5023.1375 270.1184 -113363.3977 1166.0843 1.4128 0.0000 35160.6709 -52966.1936 308.0559 -88126.8645 -52781.1779 310.0182 -12415.2465 -155.0342 456067.0992 -1.7547 0.9281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1503000 WRITING COORDINATES TO DCD FILE AT STEP 1503000 WRITING COORDINATES TO RESTART FILE AT STEP 1503000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1503000 FINISHED WRITING RESTART VELOCITIES SMD 1503100 -21.2539 -8.37113 -8.01623 0 0 -113.721 PRESSURE: 1503100 -12100.4 -136.768 -323.573 -136.768 -11853.7 -210.924 -330.138 -209.606 -13534.1 GPRESSURE: 1503100 191.22 -262.665 -290.497 -193.774 337.746 -19.8601 -202.173 -139.292 -1493.44 PRESSAVG: 1503100 772.509 40.9901 -64.7417 40.9901 357.745 -149.047 -72.7177 -148.916 -1152.18 GPRESSAVG: 1503100 765.695 52.2109 -55.1203 38.6746 353.278 -140.532 -58.9799 -148.233 -1163.03 ENERGY: 1503100 6475.7392 12225.5368 4990.5957 249.8762 -112991.7005 1011.7831 1.8381 0.0000 35133.6757 -52902.6557 307.8194 -88036.3314 -52720.1536 309.4195 -12496.0568 -321.4904 456963.6231 -7.3072 -14.6856 SMD 1503200 -20.8574 -8.17092 -8.64302 0 0 -70.242 PRESSURE: 1503200 -12397.9 -10.563 -32.9791 -10.563 -12169.1 -482.624 -28.9639 -488.663 -13598.7 GPRESSURE: 1503200 21.348 -81.0732 -142.857 -13.4316 -64.2145 -304.73 -288.04 -152.706 -1472.53 PRESSAVG: 1503200 761.536 -44.3126 -88.8469 -44.3126 488.44 -153.539 -92.6304 -153.465 -1190.57 GPRESSAVG: 1503200 754.117 -43.2642 -94.5191 -35.6218 483.354 -152.312 -97.3044 -154.863 -1180.26 ENERGY: 1503200 6400.1723 12162.7975 4983.8371 244.5483 -113119.0374 1106.2962 2.0988 0.0000 35304.2023 -52915.0849 309.3135 -88219.2872 -52727.5389 309.4627 -12721.8890 -505.1315 457164.5287 19.8029 19.0706 SMD 1503300 -20.6667 -8.3056 -8.61054 0 0 -72.5679 PRESSURE: 1503300 -11317.9 230.998 106.05 230.998 -12257.7 -292.364 111.302 -298.172 -13261.6 GPRESSURE: 1503300 1089.55 72.1623 65.0905 -2.68996 288.374 -205.422 113.115 -275.462 -925.879 PRESSAVG: 1503300 806.768 61.8145 -38.929 61.8145 438.457 -113.771 -35.2529 -121.814 -1277.8 GPRESSAVG: 1503300 811.155 60.5793 -42.1004 62.665 441.852 -118.085 -38.7866 -125.063 -1276.92 ENERGY: 1503300 6366.8836 12152.4762 4928.1707 253.0192 -113577.3529 1465.2455 1.7802 0.0000 35541.5889 -52868.1886 311.3933 -88409.7774 -52676.4572 309.8069 -12279.0505 150.6808 456193.1622 -10.8576 -7.9710 SMD 1503400 -20.6543 -8.31728 -8.42807 0 0 -85.3154 PRESSURE: 1503400 -11523.5 371.02 93.8187 371.02 -11945.4 -427.534 104.453 -431.1 -13448.4 GPRESSURE: 1503400 455 296.299 42.5827 236.797 241.585 -303.711 27.8447 -286.854 -1459.57 PRESSAVG: 1503400 799.424 29.6649 -68.3547 29.6649 455.928 -140.089 -58.0792 -145.211 -1169.05 GPRESSAVG: 1503400 795.215 23.1361 -64.9877 26.7259 449.96 -152.412 -53.7781 -142.908 -1185.92 ENERGY: 1503400 6392.0175 12134.7138 5041.2461 250.2350 -113049.2268 1073.7506 2.6877 0.0000 35134.2414 -53020.3347 307.8244 -88154.5761 -52838.3136 309.1628 -12305.7875 -254.3276 457935.5835 28.7686 19.7524 SMD 1503500 -20.6708 -8.3022 -8.25937 0 0 -97.1061 PRESSURE: 1503500 -10957.3 -87.0544 -351.254 -87.0544 -11447.8 -433.615 -345.166 -429.573 -13709.6 GPRESSURE: 1503500 797.829 -70.5407 -112.995 -35.3054 463.723 -221.27 -66.1797 -366.178 -1568.04 PRESSAVG: 1503500 714.67 -37.8266 -27.9573 -37.8266 378.615 -183.655 -19.3323 -183.364 -1197.21 GPRESSAVG: 1503500 716.043 -37.0102 -16.6144 -39.7961 385.03 -174.103 -22.002 -175.69 -1190.75 ENERGY: 1503500 6377.8474 12265.6349 5062.2588 244.2477 -113284.9504 1064.5315 1.8130 0.0000 35266.5493 -53002.0677 308.9836 -88268.6170 -52814.9568 308.1532 -12038.2457 -102.1629 456757.7477 -34.6425 -29.8922 SMD 1503600 -20.3328 -8.36128 -7.83722 0 0 -126.506 PRESSURE: 1503600 -11398.9 222.907 -171.987 222.907 -11229 -246.348 -161.677 -241.303 -13152.5 GPRESSURE: 1503600 954.24 -93.0021 19.3151 103.411 788.629 -6.03113 -96.8242 -21.0097 -859.147 PRESSAVG: 1503600 795.443 36.1027 -71.6432 36.1027 433.527 -148.845 -62.8429 -144.724 -1268.19 GPRESSAVG: 1503600 799.305 42.706 -82.5964 40.6821 435.924 -152.267 -55.2258 -150.87 -1261.86 ENERGY: 1503600 6471.2954 12261.5948 5020.7851 227.8959 -113279.6190 1143.4979 1.5880 0.0000 35211.7785 -52941.1834 308.5037 -88152.9618 -52755.5592 309.1940 -11926.8055 294.5740 455934.5830 -13.0734 -8.8764 SMD 1503700 -20.134 -8.97942 -7.93099 0 0 -120.06 PRESSURE: 1503700 -11509.2 82.3146 -489.126 82.3146 -11909.8 -401.444 -487.565 -394.313 -13105.8 GPRESSURE: 1503700 659.638 -28.2071 -75.8344 42.7377 79.9101 -193.977 -184.903 -279.778 -1315.71 PRESSAVG: 1503700 799.484 27.8805 -82.8083 27.8805 343.731 -185.218 -78.992 -178.586 -1215.61 GPRESSAVG: 1503700 806.353 31.8354 -89.5165 27.1966 340.332 -189.599 -82.473 -176.28 -1216.87 ENERGY: 1503700 6403.9366 12223.7643 5065.3518 231.3455 -112999.9379 939.1301 1.0505 0.0000 35243.7746 -52891.5847 308.7840 -88135.3593 -52704.2695 309.4358 -12174.9365 -192.0554 456758.0489 -24.1333 -23.3938 SMD 1503800 -20.362 -9.01202 -7.90115 0 0 -122.203 PRESSURE: 1503800 -11100.1 364.508 -737.133 364.508 -12017.1 389.694 -738.079 403.782 -13302.2 GPRESSURE: 1503800 951.949 128.101 -311.46 268.095 312.129 473.958 -319.731 165.699 -1406.76 PRESSAVG: 1503800 842.992 59.8714 -140.94 59.8714 373.368 -65.5659 -142.851 -56.2929 -1186.16 GPRESSAVG: 1503800 845.276 54.4651 -134.034 57.7785 376.355 -64.8454 -141.887 -57.9647 -1181.65 ENERGY: 1503800 6365.7991 12257.6926 5014.3994 225.7513 -113059.1342 1108.8210 0.9490 0.0000 35115.8439 -52969.8779 307.6632 -88085.7218 -52786.6487 309.1760 -12139.8059 -47.5602 456650.5485 10.0654 13.3268 SMD 1503900 -19.9711 -9.02602 -7.88547 0 0 -123.362 PRESSURE: 1503900 -12145.5 135.319 -93.6339 135.319 -11954.3 410.396 -95.3845 419.856 -13783 GPRESSURE: 1503900 596.142 46.7279 32.4266 79.8641 337.154 78.0139 -37.2414 258.259 -1272.75 PRESSAVG: 1503900 799.933 -18.2217 -38.18 -18.2217 398.1 -56.806 -39.7401 -42.503 -1123 GPRESSAVG: 1503900 786.639 -10.6456 -46.9685 -13.1157 398.108 -49.0703 -38.7644 -45.6215 -1120.19 ENERGY: 1503900 6474.8232 12256.1218 5021.3004 235.4571 -113238.8645 1179.9261 1.2326 0.0000 35088.9797 -52981.0235 307.4278 -88070.0032 -52804.9223 308.9586 -12627.6150 -113.1522 455453.0393 25.0104 21.5203 SMD 1504000 -20.2411 -8.99571 -7.91842 0 0 -121.142 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1504000 -11884.7 -227.381 223.099 -227.381 -12138.2 -387.211 219.21 -380.965 -14155.8 GPRESSURE: 1504000 776.904 -185.561 133.069 -51.8461 -63.8767 -259.321 99.0803 -231.177 -1574.73 PRESSAVG: 1504000 790.597 63.8979 -88.2655 63.8979 324.615 -123.91 -89.846 -115.829 -1154.13 GPRESSAVG: 1504000 785.375 58.0548 -78.8627 60.0517 324.101 -122.044 -101.063 -115.207 -1158.41 TIMING: 1504000 CPU: 34990.5, 0.023209/step Wall: 34990.5, 0.023209/step, 28.9855 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1504000 6419.7779 12307.4978 5078.3089 236.1077 -113136.4056 949.6127 1.1866 0.0000 35167.8351 -52976.0789 308.1187 -88143.9140 -52789.3175 308.2917 -12726.2162 -287.2345 455513.6102 -12.9728 -16.3116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1504000 WRITING COORDINATES TO DCD FILE AT STEP 1504000 WRITING COORDINATES TO RESTART FILE AT STEP 1504000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1504000 FINISHED WRITING RESTART VELOCITIES SMD 1504100 -20.8427 -9.02822 -7.9666 0 0 -117.864 PRESSURE: 1504100 -11185.6 229.721 -38.7717 229.721 -11644.6 -769.327 -39.2113 -767.252 -14372.9 GPRESSURE: 1504100 893.104 64.1346 -214.28 221.287 318.566 -588.436 -48.4497 -514.975 -1746.27 PRESSAVG: 1504100 824.897 68.7513 65.5049 68.7513 420.661 -199.065 63.2137 -197.714 -1162.43 GPRESSAVG: 1504100 832.879 63.7538 59.4238 69.9499 413.753 -202.435 69.4202 -193.387 -1162.63 ENERGY: 1504100 6392.2674 12268.9631 5107.5423 241.0843 -113472.9053 1204.3750 2.3923 0.0000 35185.9570 -53070.3238 308.2775 -88256.2808 -52881.6649 308.8956 -12401.0489 -178.1983 454486.3655 27.7082 28.0021 SMD 1504200 -20.768 -9.10762 -7.94845 0 0 -119.195 PRESSURE: 1504200 -11053.6 233.57 -647.271 233.57 -11139.3 -447.545 -642.828 -446.125 -13563.2 GPRESSURE: 1504200 816.57 50.1883 -490.295 170.768 623.233 -295.279 -365.968 -119.951 -1171.87 PRESSAVG: 1504200 749.06 84.8078 -29.8359 84.8078 480.712 -71.9442 -29.3299 -70.0849 -1281.29 GPRESSAVG: 1504200 738.451 84.16 -25.7575 89.6036 482.404 -72.3365 -26.7825 -67.811 -1275.84 ENERGY: 1504200 6400.8114 12267.7282 4985.8620 221.3116 -113249.1241 1142.7746 1.6618 0.0000 35142.9948 -53085.9797 307.9011 -88228.9745 -52899.3455 308.2982 -11918.6995 89.3094 456222.5545 -17.1729 -18.3287 LDB: ============= START OF LOAD BALANCING ============== 35039.5 LDB: ============== END OF LOAD BALANCING =============== 35039.5 SMD 1504300 -20.2904 -9.78921 -7.94309 0 0 -119.637 PRESSURE: 1504300 -11096.1 448.871 46.9135 448.871 -11668.2 -183.861 48.6423 -191.358 -13131.7 GPRESSURE: 1504300 965.223 187.913 -50.4737 129 523.52 -28.0076 191.693 41.546 -795.266 PRESSAVG: 1504300 883.012 83.9639 37.7696 83.9639 357.809 -95.6346 42.3536 -99.1764 -1242.99 GPRESSAVG: 1504300 894.246 86.7552 35.477 71.1758 371.667 -91.0531 37.3157 -96.1167 -1260.27 ENERGY: 1504300 6578.8951 12256.8989 5034.0650 220.9167 -113576.0323 1361.2544 2.7163 0.0000 35124.0099 -52997.2760 307.7347 -88121.2859 -52810.5384 308.5781 -11965.3678 231.1590 455654.2169 -0.7238 1.8794 LDB: ============= START OF LOAD BALANCING ============== 35041.9 LDB: TIME 35041.9 LOAD: AVG 1.54739 MAX 1.6026 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26352 LDB: TIME 35041.9 LOAD: AVG 1.54739 MAX 1.6026 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26352 LDB: ============== END OF LOAD BALANCING =============== 35041.9 SMD 1504400 -20.2846 -9.40289 -7.98721 0 0 -116.641 PRESSURE: 1504400 -11303.8 224.074 -619.243 224.074 -12321.9 15.9369 -619.059 8.19719 -13716 GPRESSURE: 1504400 389.773 90.9241 -436.141 140.305 -16.3335 -27.3162 -529.662 -48.5613 -1664.27 PRESSAVG: 1504400 782.542 73.704 -118.473 73.704 397.525 -60.3258 -117.563 -65.6222 -1239.55 GPRESSAVG: 1504400 780.075 70.2265 -104.487 72.533 392.69 -60.7764 -126.453 -68.9682 -1239.38 ENERGY: 1504400 6409.9016 12255.8841 5130.9817 252.9456 -113269.4322 1046.7435 3.3579 0.0000 35149.7363 -53019.8814 307.9601 -88169.6177 -52827.7828 308.9167 -12447.2285 -430.2768 456273.1262 -19.8275 -22.2056 SMD 1504500 -20.2614 -9.22908 -8.01745 0 0 -114.609 PRESSURE: 1504500 -11581.6 86.0395 22.9626 86.0395 -11891 -39.051 28.2748 -40.1607 -13079.7 GPRESSURE: 1504500 620.256 -108.547 98.4201 4.42576 596.696 5.95114 105.508 19.8857 -1183.26 PRESSAVG: 1504500 815.525 88.0995 -42.776 88.0995 368.56 -123.349 -40.1158 -128.824 -1196.73 GPRESSAVG: 1504500 813.466 96.6209 -52.3976 92.5787 369.995 -125.909 -31.3384 -133.903 -1186.47 ENERGY: 1504500 6378.8701 12295.9372 5101.7170 221.1105 -113361.7054 1166.6225 4.0505 0.0000 35102.1911 -53091.2065 307.5436 -88193.3976 -52907.7609 307.9485 -12184.1120 11.2302 455375.7271 -4.2132 -1.0015 SMD 1504600 -20.7466 -8.72023 -8.64081 0 0 -71.3679 PRESSURE: 1504600 -10809.6 177.212 -105.917 177.212 -11344.1 -152.746 -104.035 -145.506 -13024.1 GPRESSURE: 1504600 1126.72 32.8931 94.9503 65.4436 822.92 2.04266 6.62556 -127.67 -1063.96 PRESSAVG: 1504600 743.588 63.2994 -125.198 63.2994 250.974 -23.9476 -123.698 -18.9105 -1104.86 GPRESSAVG: 1504600 746.983 66.5954 -119.249 70.7896 245.307 -25.312 -118.902 -11.5877 -1102.46 ENERGY: 1504600 6368.9954 12289.4428 5070.0010 225.9025 -113346.5977 1104.7680 3.0034 0.0000 35150.3131 -53134.1715 307.9652 -88284.4847 -52943.1863 308.0592 -11725.9495 295.2277 455199.7905 -36.7665 -36.7226 SMD 1504700 -21.4645 -8.15772 -8.3203 0 0 -93.7066 PRESSURE: 1504700 -10924.1 -84.8663 -65.3086 -84.8663 -11929.9 -93.9007 -60.7917 -93.2297 -13319.2 GPRESSURE: 1504700 996.138 -44.976 -66.0941 -127.845 356.219 25.7367 37.7625 -42.0713 -1282.4 PRESSAVG: 1504700 851.878 -15.3484 -117.678 -15.3484 384.231 -2.6865 -116.313 0.73748 -1269.87 GPRESSAVG: 1504700 847.349 -18.7194 -115.597 -21.7109 375.233 -1.64281 -118.32 -3.44137 -1268.82 ENERGY: 1504700 6457.9999 12304.6512 5043.8665 234.0897 -113227.5183 1115.6393 1.3783 0.0000 34972.7784 -53097.1150 306.4097 -88069.8935 -52914.2317 307.7065 -12057.7558 23.3199 454986.0952 -11.2523 -15.4130 SMD 1504800 -21.1955 -8.35119 -7.87544 0 0 -124.684 PRESSURE: 1504800 -12190.8 49.4158 -118.833 49.4158 -11643.7 -52.2291 -112.707 -58.3749 -13986.8 GPRESSURE: 1504800 334.389 256.508 -12.2323 151.874 257.386 98.7174 201.121 -224.291 -1707.65 PRESSAVG: 1504800 853.4 78.4187 -69.6431 78.4187 379.241 90.9188 -63.8095 87.2709 -1225.01 GPRESSAVG: 1504800 857.916 89.2875 -80.4676 73.2421 385.851 85.8718 -58.2374 85.5081 -1228.64 ENERGY: 1504800 6428.5609 12306.3714 5060.9524 235.3411 -113226.8249 985.8691 1.9769 0.0000 35114.8749 -53092.8781 307.6547 -88207.7531 -52904.3603 307.7322 -12607.1112 -371.9597 454949.3369 2.5450 5.0422 SMD 1504900 -20.558 -8.57394 -8.05277 0 0 -112.433 PRESSURE: 1504900 -11715.3 114.897 -276.409 114.897 -11739.8 -261.832 -261.249 -273.337 -13604.8 GPRESSURE: 1504900 642.61 149.067 -162.949 151.587 363.303 -223.96 -120.235 -375.756 -1221.29 PRESSAVG: 1504900 785.798 148.95 -103.876 148.95 519.851 -64.8942 -99.455 -72.5614 -1267.54 GPRESSAVG: 1504900 791.101 135.112 -99.6026 147.48 518.578 -69.1756 -101.435 -73.3696 -1265.82 ENERGY: 1504900 6369.8493 12349.6262 5038.8412 257.3498 -113364.3173 1135.6565 1.2634 0.0000 35173.3979 -53038.3330 308.1674 -88211.7309 -52850.6324 309.5895 -12353.3062 -71.7935 454485.5506 12.7039 14.6186 SMD 1505000 -20.5911 -8.59322 -7.21582 0 0 -170.653 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1505000 -12267.2 219.164 -461.088 219.164 -11825.5 -441.946 -440.261 -451.336 -14200.3 GPRESSURE: 1505000 55.5788 426.734 -132.401 283.022 260.8 -223.492 -215.542 -247.61 -1890.68 PRESSAVG: 1505000 723.066 76.8916 -101.769 76.8916 449.998 -154.807 -79.7389 -165.149 -1170.91 GPRESSAVG: 1505000 718.837 76.0331 -108.621 76.1523 454.47 -133.074 -75.313 -163.847 -1173.41 TIMING: 1505000 CPU: 35013.7, 0.0231728/step Wall: 35013.7, 0.0231728/step, 28.9338 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1505000 6482.7159 12265.8449 5062.7525 242.8815 -113248.3189 839.8074 1.7742 0.0000 35342.1952 -53010.3473 309.6463 -88352.5425 -52824.6489 309.4637 -12764.3298 -524.7684 455398.2952 0.7168 -0.0357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1505000 WRITING COORDINATES TO DCD FILE AT STEP 1505000 WRITING COORDINATES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART VELOCITIES SMD 1505100 -20.265 -8.82238 -7.31994 0 0 -163.488 PRESSURE: 1505100 -11726.3 110.016 9.93272 110.016 -11541.1 -1.39455 19.7564 -1.96626 -13419.7 GPRESSURE: 1505100 625.417 98.3866 19.3601 -9.78925 580.027 11.6937 4.97627 6.85214 -948.157 PRESSAVG: 1505100 631.821 19.5084 -160.087 19.5084 520.203 -117.669 -148.66 -122.676 -1140.93 GPRESSAVG: 1505100 629.166 12.9204 -166.734 29.0944 522.898 -131.986 -156.657 -116.366 -1133.88 ENERGY: 1505100 6426.6800 12201.7391 5094.2601 241.4418 -113360.3848 1226.1874 1.2162 0.0000 35249.6009 -52919.2594 308.8351 -88168.8602 -52730.3529 309.0636 -12229.0078 85.7625 455374.2634 3.6978 6.0622 SMD 1505200 -20.283 -8.93995 -7.72466 0 0 -135.438 PRESSURE: 1505200 -11658 461.097 -96.0459 461.097 -11919.8 -24.3406 -86.7209 -12.4084 -12397.8 GPRESSURE: 1505200 769.445 65.8054 37.8565 72.6804 288.34 -250.234 -110.213 -136.209 -531.926 PRESSAVG: 1505200 639.228 139.721 -83.5387 139.721 397.424 -46.202 -73.6691 -39.4912 -1085.62 GPRESSAVG: 1505200 637.819 146.126 -69.7399 125.786 392.036 -49.2915 -69.9358 -46.8264 -1089.46 ENERGY: 1505200 6322.6547 12364.7189 5140.8317 245.3751 -113432.7051 1232.7590 1.2639 0.0000 35191.9761 -52933.1257 308.3302 -88125.1019 -52741.5872 309.7384 -11991.8750 175.2862 454684.2036 -16.3218 -19.8688 SMD 1505300 -20.3354 -9.03163 -7.8558 0 0 -126.396 PRESSURE: 1505300 -11812.6 281.676 142.584 281.676 -12157.8 135.494 140.85 146.689 -12694.9 GPRESSURE: 1505300 797.791 95.2 142.784 166.439 219.751 124.479 156.607 172.99 -710.293 PRESSAVG: 1505300 618.272 79.3855 -83.9919 79.3855 416.228 -89.0933 -81.3175 -76.7636 -955.542 GPRESSAVG: 1505300 624.888 79.4475 -83.773 88.4097 420.192 -84.9743 -87.7075 -76.0872 -958.102 ENERGY: 1505300 6462.9813 12232.7322 5069.0905 251.1405 -113621.8277 1237.8759 1.1238 0.0000 35404.4932 -52962.3901 310.1922 -88366.8834 -52779.8189 310.0858 -12221.7947 102.4163 453803.0312 26.3193 28.9925 SMD 1505400 -20.6692 -8.73037 -7.64885 0 0 -140.844 PRESSURE: 1505400 -12093.3 120.46 -25.0828 120.46 -11547.2 112.868 -23.6381 116.192 -13160.1 GPRESSURE: 1505400 530.007 82.1297 -79.6152 -36.5798 578.022 183.888 -220.579 118.603 -1021.35 PRESSAVG: 1505400 555.953 149.497 -69.1147 149.497 288.857 -2.74756 -70.5389 3.75315 -954.697 GPRESSAVG: 1505400 560.722 154.409 -65.4013 151.415 290.503 -6.9422 -75.1393 -4.70158 -957.755 ENERGY: 1505400 6411.0434 12318.6740 5040.5054 259.8062 -113254.4498 1013.7279 1.6149 0.0000 35228.4192 -52980.6587 308.6495 -88209.0779 -52800.5384 309.9817 -12266.8571 28.8928 453365.5764 -36.6290 -35.5100 SMD 1505500 -21.1137 -8.65446 -6.91161 0 0 -192.136 PRESSURE: 1505500 -11385.6 478.726 159.351 478.726 -11754.6 -69.3034 160.274 -74.8083 -13163 GPRESSURE: 1505500 978.275 271.682 -151.504 347.237 503.434 -95.4138 114.488 -169.185 -1121.63 PRESSAVG: 1505500 621.745 95.3624 -42.3319 95.3624 454.711 42.9745 -37.7857 39.986 -1021.51 GPRESSAVG: 1505500 617.036 97.6823 -46.2258 87.9427 452.621 41.4308 -25.0393 55.1206 -1021.88 ENERGY: 1505500 6495.0189 12256.7041 5022.2466 256.0683 -113313.3069 1085.5017 2.0337 0.0000 35268.8195 -52926.9140 309.0035 -88195.7335 -52738.9109 309.7916 -12101.0688 120.0267 453878.0211 18.3149 15.9248 SMD 1505600 -20.8147 -8.64637 -7.20532 0 0 -171.799 PRESSURE: 1505600 -11794.4 491.534 -143.459 491.534 -12090.3 408.151 -122.588 409 -13495.5 GPRESSURE: 1505600 607.547 171.179 -175.837 95.0139 279.238 137.252 -151.744 197.329 -1477.19 PRESSAVG: 1505600 746.141 231.19 -117.59 231.19 337.458 -32.2359 -108.037 -33.5095 -1088.19 GPRESSAVG: 1505600 744.696 217.112 -113.91 234.862 337.488 -26.0856 -117.443 -38.6217 -1089.19 ENERGY: 1505600 6379.4499 12310.6824 5069.0283 250.7751 -113183.9369 958.8379 2.6419 0.0000 35288.4053 -52924.1161 309.1751 -88212.5215 -52735.6384 309.9120 -12460.0730 -196.8028 454708.4789 -1.5311 -2.3345 SMD 1505700 -21.059 -8.39709 -7.46041 0 0 -154.146 PRESSURE: 1505700 -11715.5 55.995 -231.959 55.995 -11812.5 320.523 -213.893 317.109 -12872.6 GPRESSURE: 1505700 727.278 66.6342 -265.505 19.3806 682.869 79.7793 6.65181 -41.0692 -863.2 PRESSAVG: 1505700 693.054 137.05 -59.0775 137.05 297.955 -129.615 -40.5201 -130.93 -1025.99 GPRESSAVG: 1505700 690.958 139.942 -62.1521 153.051 298.884 -124.321 -36.8584 -137.76 -1020.93 ENERGY: 1505700 6400.6305 12246.8021 5059.6315 272.4935 -113258.8164 1126.7411 1.5853 0.0000 35186.2571 -52964.6752 308.2801 -88150.9324 -52778.8628 309.7554 -12133.5250 182.3157 454243.8736 -11.6604 -10.3616 SMD 1505800 -20.8269 -8.83411 -7.97919 0 0 -118.171 PRESSURE: 1505800 -11703.2 385.185 43.8559 385.185 -12003.5 -280.379 54.4646 -280.663 -13356.6 GPRESSURE: 1505800 531.255 130.464 -257.697 145.744 578.613 -181.184 -47.4816 -162.49 -1260.93 PRESSAVG: 1505800 599.182 19.7903 5.73094 19.7903 438.393 -11.813 18.9628 -15.8726 -1062.64 GPRESSAVG: 1505800 591.842 14.6414 -3.40303 15.752 441.054 -12.3279 20.3243 -8.68691 -1059.53 ENERGY: 1505800 6421.1494 12240.0371 5056.5593 237.0313 -113168.0905 914.6236 2.0223 0.0000 35292.1522 -53004.5153 309.2079 -88296.6675 -52821.3271 308.9814 -12354.4406 -50.3548 454529.2796 -8.3560 -8.8770 SMD 1505900 -20.4007 -9.12186 -7.83559 0 0 -128.217 PRESSURE: 1505900 -11189.8 378.868 79.742 378.868 -11972.8 -134.652 97.48 -136.891 -12876.7 GPRESSURE: 1505900 836.29 60.0243 -59.1534 27.6479 248.293 93.5105 90.166 -152.4 -912.192 PRESSAVG: 1505900 739.471 64.6466 -89.9273 64.6466 409.663 -168.046 -78.0195 -171.096 -1090.16 GPRESSAVG: 1505900 743.802 66.411 -84.5554 60.5934 401.17 -163.006 -88.9504 -175.94 -1093 ENERGY: 1505900 6508.0649 12154.5415 5076.8463 246.0942 -113257.4543 1121.3483 2.0432 0.0000 35140.1099 -53008.4061 307.8758 -88148.5159 -52822.0741 308.8356 -12013.0865 57.4640 454854.7193 19.6591 17.3235 SMD 1506000 -20.4376 -9.00891 -7.45322 0 0 -154.853 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1506000 -10699.7 -308.931 -50.2475 -308.931 -11872.6 -37.8004 -28.722 -39.8078 -13059.6 GPRESSURE: 1506000 1169.23 -248.774 -141.581 -215.009 347.409 12.6677 34.3666 -14.6207 -983.498 PRESSAVG: 1506000 799.575 9.87271 -88.6741 9.87271 258.455 -104.094 -71.1828 -103.833 -1117.79 GPRESSAVG: 1506000 807.338 22.6374 -88.0165 13.2231 256.855 -112.919 -69.6308 -100.341 -1114.29 TIMING: 1506000 CPU: 35037.1, 0.0234451/step Wall: 35037.1, 0.0234451/step, 29.2673 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1506000 6388.6238 12361.2353 5093.7205 257.7926 -113657.5520 1290.0243 1.9816 0.0000 35166.5949 -53097.5790 308.1078 -88264.1739 -52908.4451 308.8517 -11877.2974 177.7149 454971.5282 -19.9200 -16.6992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1506000 WRITING COORDINATES TO DCD FILE AT STEP 1506000 WRITING COORDINATES TO RESTART FILE AT STEP 1506000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1506000 FINISHED WRITING RESTART VELOCITIES SMD 1506100 -20.5494 -9.17177 -7.32307 0 0 -163.965 PRESSURE: 1506100 -11822.4 347.394 38.5195 347.394 -11765.6 -318.978 68.6709 -321.893 -14368.6 GPRESSURE: 1506100 513.636 438.703 -127.224 172.061 293.358 -333.394 -84.6656 -222.516 -1859.79 PRESSAVG: 1506100 830.554 5.10251 -31.6134 5.10251 322.756 -97.743 -8.55557 -96.3123 -1117.24 GPRESSAVG: 1506100 834.829 8.01452 -25.5746 -2.29795 320.115 -105.731 2.049 -96.4848 -1122.64 ENERGY: 1506100 6494.1176 12171.1118 5033.5219 256.4713 -113420.8324 1175.4405 1.8714 0.0000 35201.6268 -53086.6712 308.4148 -88288.2980 -52902.7018 309.0267 -12652.2010 -350.9316 455043.7198 12.0232 10.7680 SMD 1506200 -20.5718 -8.93394 -7.13613 0 0 -177.024 PRESSURE: 1506200 -11314.1 14.1936 43.1732 14.1936 -11291.8 -214.04 67.7589 -222.19 -13440.3 GPRESSURE: 1506200 957.13 145.402 -15.1704 164.997 526.308 -70.3771 -83.7075 17.656 -1137.37 PRESSAVG: 1506200 887.947 -13.6364 -68.2032 -13.6364 345.202 -119.545 -39.9422 -125.758 -1225.2 GPRESSAVG: 1506200 882.186 -19.2333 -77.5754 -7.7103 348.631 -112.959 -43.486 -127.832 -1224.62 ENERGY: 1506200 6532.7864 12309.4270 5010.1232 244.0555 -113543.6818 1270.2346 2.3289 0.0000 35101.9642 -53072.7619 307.5416 -88174.7262 -52889.2291 309.4631 -12015.3916 115.3568 455057.4548 2.6497 2.0648 SMD 1506300 -20.7505 -8.642 -7.34749 0 0 -162.408 PRESSURE: 1506300 -11696 -234.834 258.343 -234.834 -11918.8 -129.841 278.657 -135.592 -14311.2 GPRESSURE: 1506300 577.403 -44.7641 148.934 102.941 114.287 13.4597 186.84 -166.071 -1937.85 PRESSAVG: 1506300 752.735 -4.76602 -65.3694 -4.76602 383.142 -168.624 -42.8529 -173.885 -1129.28 GPRESSAVG: 1506300 754.605 -0.144432 -58.9061 -5.11599 389.928 -169.062 -38.8719 -175.094 -1126.55 ENERGY: 1506300 6534.1445 12350.6527 5004.3613 242.2111 -113516.3332 1147.7643 2.2248 0.0000 35212.5773 -53022.3972 308.5107 -88234.9745 -52833.6907 309.6858 -12642.0153 -415.3854 455283.5637 2.2000 5.9934 SMD 1506400 -20.761 -8.57736 -7.85271 0 0 -127.375 PRESSURE: 1506400 -11173.2 36.7126 316.363 36.7126 -11352.8 42.3175 334.983 37.463 -13064.7 GPRESSURE: 1506400 1107.02 127.618 240.677 157.238 569.423 157.45 96.4846 107.228 -993.199 PRESSAVG: 1506400 796.627 68.8694 -3.93265 68.8694 408.559 -39.745 16.0849 -41.9811 -1153.12 GPRESSAVG: 1506400 799.679 67.0452 -0.932156 66.8406 398.892 -31.9595 6.55846 -52.8701 -1147.54 ENERGY: 1506400 6429.2627 12241.2761 5089.0749 250.0419 -113283.7332 1113.8355 2.0784 0.0000 35091.8858 -53066.2779 307.4533 -88158.1637 -52878.8016 309.0099 -11863.5828 227.7483 454692.3673 17.3539 17.0114 SMD 1506500 -21.241 -8.52855 -7.79773 0 0 -131.265 PRESSURE: 1506500 -12201.8 97.613 421.432 97.613 -11945.7 -25.4945 429.444 -24.6395 -13318.5 GPRESSURE: 1506500 69.6779 79.9467 156.323 11.6587 -31.7379 -27.2403 373.417 44.4335 -1402.9 PRESSAVG: 1506500 725.397 -15.1631 -0.828184 -15.1631 365.802 -4.13093 9.83259 -7.63451 -1107.57 GPRESSAVG: 1506500 722.401 -28.9893 -1.84138 -3.55217 371.479 -12.901 12.1244 0.191546 -1111.04 ENERGY: 1506500 6457.1756 12223.1791 5071.3398 262.5219 -113235.3374 961.1039 2.7549 0.0000 35125.8931 -53131.3692 307.7512 -88257.2623 -52949.7749 308.6670 -12488.6444 -454.9865 455783.7370 -5.4586 -5.7196 SMD 1506600 -20.8011 -8.73576 -7.95534 0 0 -120.384 PRESSURE: 1506600 -11824.8 -205.505 221.695 -205.505 -12256.8 223.231 222.667 224.409 -13261.4 GPRESSURE: 1506600 407.827 -76.8423 46.5489 -120.54 145.758 196.164 21.3365 93.875 -1243.97 PRESSAVG: 1506600 770.078 2.9208 8.56698 2.9208 381.729 -20.5529 13.4371 -20.2561 -1055.64 GPRESSAVG: 1506600 763.314 20.8245 5.10606 -8.19475 392.255 -22.4935 16.4775 -18.6619 -1053.48 ENERGY: 1506600 6483.7508 12187.6234 5045.6261 254.2330 -113422.5186 1133.8175 2.3801 0.0000 35224.9502 -53090.1375 308.6191 -88315.0877 -52899.8326 308.6668 -12447.6668 -230.1282 454632.4170 32.0561 34.0291 SMD 1506700 -20.7673 -8.60438 -7.32431 0 0 -164.296 PRESSURE: 1506700 -11656.9 -3.53613 248.614 -3.53613 -11362.7 -324.188 253.194 -320.433 -12973.6 GPRESSURE: 1506700 693.687 12.6411 101.837 -6.69423 815.763 -159.168 198.621 -82.7567 -797.26 PRESSAVG: 1506700 800.901 -24.3651 74.9643 -24.3651 441.022 -120.684 81.3849 -115.32 -1185.21 GPRESSAVG: 1506700 813 -35.6192 75.3113 -24.5332 434.355 -124.45 82.7956 -120.686 -1194.35 ENERGY: 1506700 6461.6288 12326.5501 5022.9751 259.2494 -113712.8995 1452.7336 2.9744 0.0000 35089.4685 -53097.3197 307.4321 -88186.7881 -52910.7657 309.0498 -11997.7419 237.3967 454397.8817 18.9051 17.6684 SMD 1506800 -20.5335 -8.577 -7.36362 0 0 -161.635 PRESSURE: 1506800 -11504.5 186.011 68.2343 186.011 -11560 -101.152 88.1459 -104.835 -13262.3 GPRESSURE: 1506800 869.697 -9.47244 -0.0145918 247.231 892.513 -138.348 -5.90403 -3.23821 -824.147 PRESSAVG: 1506800 649.777 133.5 31.4368 133.5 460.765 -85.362 45.1344 -88.498 -1169.31 GPRESSAVG: 1506800 642.591 128.431 23.9953 128.769 458.501 -75.9175 47.3762 -77.1817 -1170.23 ENERGY: 1506800 6392.6763 12247.3079 4996.0308 240.5312 -113448.4927 1279.0567 2.9024 0.0000 35156.4253 -53133.5621 308.0187 -88289.9874 -52939.5287 308.8021 -12108.9396 312.6876 454530.2158 -19.5905 -23.0469 SMD 1506900 -20.3265 -8.91774 -7.77394 0 0 -133.195 PRESSURE: 1506900 -11518.3 -107.575 441.119 -107.575 -11661.8 195.303 470.086 182.837 -12791.6 GPRESSURE: 1506900 1031.47 15.4762 432.99 -97.0544 574.571 149.409 348.374 198.286 -670.465 PRESSAVG: 1506900 673.013 98.8229 70.9122 98.8229 450.034 -118.755 97.4553 -127.21 -1134.54 GPRESSAVG: 1506900 668.882 103.002 75.6048 105.443 444.668 -129.711 104.648 -144.367 -1133.01 ENERGY: 1506900 6461.8091 12257.3692 5009.8394 253.1644 -113289.4516 1299.5919 2.9646 0.0000 34998.8978 -53005.8152 306.6386 -88004.7130 -52814.3087 308.2272 -11990.5398 311.8584 454360.5246 -3.8311 -6.4852 SMD 1507000 -20.1428 -9.35112 -7.46259 0 0 -154.897 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1507000 -11150.9 -95.9243 72.9566 -95.9243 -11992.8 -140.708 108.375 -149.763 -13226.4 GPRESSURE: 1507000 801.604 44.9921 -6.88369 102.537 360.562 -122.994 190.474 -269.418 -1180.63 PRESSAVG: 1507000 752.376 48.5197 61.6154 48.5197 357.385 -153.673 96.0222 -162.188 -1070.94 GPRESSAVG: 1507000 750.876 49.9841 60.6428 56.8293 357.225 -142.433 83.6239 -163.239 -1069.78 TIMING: 1507000 CPU: 35060.5, 0.0233852/step Wall: 35060.5, 0.0233852/step, 29.1861 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1507000 6462.3884 12290.1224 4938.2475 252.6834 -113576.6963 1133.4258 3.8282 0.0000 35524.7359 -52971.2646 311.2456 -88496.0005 -52782.6849 309.3927 -12123.3484 -6.1532 454025.2309 12.9405 12.7745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1507000 WRITING COORDINATES TO DCD FILE AT STEP 1507000 WRITING COORDINATES TO RESTART FILE AT STEP 1507000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1507000 FINISHED WRITING RESTART VELOCITIES SMD 1507100 -20.3229 -8.6859 -7.51483 0 0 -151.337 PRESSURE: 1507100 -10788.9 290.846 6.15198 290.846 -11153.3 108.937 33.8291 97.6122 -13785.2 GPRESSURE: 1507100 1095.31 26.3243 77.6407 128.243 753.355 141.118 -37.5245 -96.1182 -1613.19 PRESSAVG: 1507100 840.125 33.1503 -31.6477 33.1503 355.493 -129.013 1.91161 -140.016 -1215.07 GPRESSAVG: 1507100 843.96 34.991 -30.6997 21.3166 358.005 -129.779 8.89112 -129.062 -1209.84 ENERGY: 1507100 6488.6160 12315.6196 5031.5232 252.6156 -113185.5654 1030.3341 2.2359 0.0000 35144.7965 -52919.8246 307.9168 -88064.6210 -52729.1609 310.0660 -11909.1212 78.4894 454479.5831 -6.4836 -2.6261 SMD 1507200 -19.7925 -8.74734 -7.68179 0 0 -139.806 PRESSURE: 1507200 -10868.1 118.671 95.4081 118.671 -11544.1 44.6254 129.502 34.6202 -13412.1 GPRESSURE: 1507200 919.634 -203.723 394.943 -20.6412 679.135 150.509 266.874 167.096 -1243.53 PRESSAVG: 1507200 759.746 85.2433 52.9788 85.2433 437.602 -108.096 82.5427 -117.824 -1215.26 GPRESSAVG: 1507200 761.397 83.1048 55.8026 84.207 436.254 -111.472 84.0477 -116.505 -1213.57 ENERGY: 1507200 6401.2059 12261.6746 5020.0489 248.1694 -113184.5555 934.3745 2.9203 0.0000 35428.3054 -52887.8565 310.4008 -88316.1619 -52693.8078 309.3067 -11941.4347 118.4145 454432.1153 -5.9720 -5.3064 SMD 1507300 -19.7762 -9.2368 -7.61415 0 0 -144.576 PRESSURE: 1507300 -10766.9 246.742 -25.2483 246.742 -12055.6 -592.846 -6.36912 -593.906 -13304.9 GPRESSURE: 1507300 1117.51 164.847 -50.7556 196.357 353.94 -265.762 -121.67 -241.645 -1005.79 PRESSAVG: 1507300 777.793 130.218 83.1828 130.218 374.772 -50.931 111.117 -55.2696 -1156.99 GPRESSAVG: 1507300 774.602 137.464 80.1332 134.14 378.066 -42.3588 97.3841 -59.7938 -1150.74 ENERGY: 1507300 6484.7392 12321.6652 5028.0308 242.1709 -113386.5062 1240.5190 2.4577 0.0000 35218.6230 -52848.3003 308.5637 -88066.9233 -52660.1162 309.8262 -12042.4426 155.2187 454118.1484 -1.4763 0.6432 SMD 1507400 -20.5045 -8.44603 -7.65875 0 0 -141.546 PRESSURE: 1507400 -11236.6 -139.018 45.9344 -139.018 -11447.5 -434.665 61.2468 -428.967 -13544.6 GPRESSURE: 1507400 920.075 55.4613 1.19846 64.0804 705.17 -223.653 -114.386 -201.551 -1138.28 PRESSAVG: 1507400 829.432 27.1497 93.1646 27.1497 378.926 -195.89 110.711 -192.841 -1169.42 GPRESSAVG: 1507400 836.669 31.2511 90.0269 33.9107 373.11 -207.087 122.667 -189.501 -1173.47 ENERGY: 1507400 6503.4932 12104.1308 5024.8879 258.9815 -113228.6283 1132.1506 1.9394 0.0000 35350.6268 -52852.4181 309.7202 -88203.0449 -52656.4724 309.5815 -12076.2132 162.3225 454658.0773 12.9804 12.1042 SMD 1507500 -21.1745 -8.21889 -7.32651 0 0 -164.7 PRESSURE: 1507500 -11920 237.854 184.503 237.854 -12177.1 -317.043 200.849 -321.955 -14244.9 GPRESSURE: 1507500 489.705 281.306 75.9134 251.721 -239.867 -273.665 88.1163 -313.135 -1738.11 PRESSAVG: 1507500 867.974 163.536 162.693 163.536 539.989 -163.1 176.643 -162.605 -1408.15 GPRESSAVG: 1507500 868.696 142.626 151.187 168.096 539.285 -165.252 167.807 -157.595 -1418.64 ENERGY: 1507500 6515.8332 12299.0911 5056.0606 231.3267 -113353.7708 1133.7735 1.1713 0.0000 35292.3815 -52824.1330 309.2099 -88116.5145 -52631.7550 310.2454 -12780.6878 -496.0892 455282.8962 -0.0616 -3.5545 SMD 1507600 -20.6838 -8.32494 -7.15881 0 0 -176.42 PRESSURE: 1507600 -11617.6 -278.768 147.178 -278.768 -11838.7 10.6533 165.48 12.6258 -13405.4 GPRESSURE: 1507600 759.346 -82.7883 105.967 -56.6551 466.274 -98.5266 -64.6747 -75.1744 -745.263 PRESSAVG: 1507600 843.937 63.3723 61.895 63.3723 478.689 -121.693 77.4181 -123.817 -1251.31 GPRESSAVG: 1507600 843.459 77.9225 74.9763 58.8649 478.909 -119.896 78.0241 -139.642 -1241.12 ENERGY: 1507600 6541.1447 12340.4791 5022.6264 251.0119 -113487.4918 1272.4444 0.7589 0.0000 35215.3654 -52843.6610 308.5351 -88059.0264 -52661.1025 310.1715 -12287.2123 160.1192 455330.4850 23.7723 27.0844 SMD 1507700 -20.3802 -8.4383 -7.21953 0 0 -172.271 PRESSURE: 1507700 -11750.6 -62.8745 127.845 -62.8745 -11985.9 -353.604 151.977 -354.411 -13891.3 GPRESSURE: 1507700 651.834 187.331 85.3972 -10.3541 195.295 -363.946 89.5924 -262.301 -1513.36 PRESSAVG: 1507700 717.977 47.7556 -6.14965 47.7556 531.125 -123.286 15.5619 -125.934 -1129.6 GPRESSAVG: 1507700 712.243 39.2683 1.29578 51.2198 524.718 -120.649 16.7038 -116.994 -1129.62 ENERGY: 1507700 6471.4609 12137.6805 5067.1012 254.4694 -113580.3250 1342.7751 1.0579 0.0000 35435.8563 -52869.9237 310.4669 -88305.7800 -52686.7611 310.2178 -12542.5939 -222.0753 455229.2739 39.8329 35.7807 SMD 1507800 -20.3523 -8.77488 -7.61564 0 0 -144.819 PRESSURE: 1507800 -11633.9 -224.196 422.077 -224.196 -11677.1 -63.8187 443.823 -69.2002 -13730.7 GPRESSURE: 1507800 856.855 -106.712 282.872 25.8831 426.084 -151.121 205.302 -82.0628 -1342.02 PRESSAVG: 1507800 793.471 19.8698 144.378 19.8698 503.705 -67.9318 167.426 -69.8103 -1256.88 GPRESSAVG: 1507800 795.287 31.8163 133.377 5.86735 509.436 -61.0922 174.193 -75.419 -1254.66 ENERGY: 1507800 6385.1980 12343.0265 5068.4871 255.5753 -113281.5780 1101.5958 1.6274 0.0000 35258.9248 -52867.1431 308.9168 -88126.0679 -52681.8474 309.0236 -12347.2221 -19.6937 456190.8586 13.4319 16.6874 SMD 1507900 -20.4143 -8.45011 -8.08726 0 0 -112.121 PRESSURE: 1507900 -11134.5 -210.913 121.975 -210.913 -11451.6 -125.528 135.604 -132.575 -13461.5 GPRESSURE: 1507900 1056.09 29.467 -12.414 -71.4183 698.015 -101.802 103 -176.562 -1057.11 PRESSAVG: 1507900 683.88 35.1496 5.65886 35.1496 440.122 -30.0084 19.3287 -34.8195 -1127.14 GPRESSAVG: 1507900 697.887 34.1967 15.4872 44.0174 438.479 -46.581 23.081 -28.5053 -1139.16 ENERGY: 1507900 6470.5190 12287.7361 5087.3975 275.0354 -113393.2476 1242.8467 1.2710 0.0000 35237.7663 -52790.6756 308.7314 -88028.4419 -52610.1240 309.9971 -12015.8445 232.3323 455528.8199 -1.0458 -0.9311 SMD 1508000 -20.5825 -8.34577 -8.07836 0 0 -112.809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1508000 -11361.1 413.734 119.106 413.734 -12152.4 -428.169 139.877 -424.857 -13382.4 GPRESSURE: 1508000 624.122 116.265 -24.9264 219.554 325.457 -475.284 110.693 -371.47 -1179.6 PRESSAVG: 1508000 746.047 -16.1753 34.7143 -16.1753 420.04 -86.9128 50.6163 -88.376 -1122.16 GPRESSAVG: 1508000 730.558 -23.9437 40.7431 -29.6793 421.458 -80.5526 52.9232 -84.8256 -1123.98 TIMING: 1508000 CPU: 35083.9, 0.0233665/step Wall: 35083.9, 0.0233665/step, 29.1562 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1508000 6415.4317 12326.5041 5064.3872 254.7368 -113253.1291 1110.8308 1.7750 0.0000 35289.1301 -52790.3334 309.1814 -88079.4635 -52600.1752 309.7624 -12298.6205 -76.6722 456405.8149 14.6420 9.3461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1508000 WRITING COORDINATES TO DCD FILE AT STEP 1508000 WRITING COORDINATES TO RESTART FILE AT STEP 1508000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1508000 FINISHED WRITING RESTART VELOCITIES SMD 1508100 -20.5454 -8.07314 -8.03551 0 0 -115.855 PRESSURE: 1508100 -11936.4 -160.131 35.3847 -160.131 -11920.2 202.879 52.0458 206.281 -13467.6 GPRESSURE: 1508100 288.624 -5.70876 17.3093 -36.0925 166.429 -27.7245 130.552 106.8 -1585.25 PRESSAVG: 1508100 762.18 95.7461 -23.5707 95.7461 349.506 12.0219 -5.30112 17.8605 -1189.52 GPRESSAVG: 1508100 767.444 94.3642 -23.9887 105.963 351.061 16.3328 -6.15423 7.50686 -1183.43 ENERGY: 1508100 6521.0461 12479.1684 4989.6296 248.4509 -113306.8388 1014.7143 1.6490 0.0000 35261.1045 -52791.0761 308.9359 -88052.1806 -52608.3562 310.1143 -12441.4045 -376.7327 455809.8919 -25.9454 -21.6424 SMD 1508200 -20.4228 -7.82636 -8.05605 0 0 -114.498 PRESSURE: 1508200 -11319.3 54.7947 -300.244 54.7947 -11925.8 -57.9397 -293.971 -64.5504 -13321.5 GPRESSURE: 1508200 988.902 20.1531 -206.744 92.4177 452.297 -110.461 -230.727 -189.986 -1298.4 PRESSAVG: 1508200 754.307 -10.371 24.0683 -10.371 343.247 15.3086 35.5211 11.9049 -1083.82 GPRESSAVG: 1508200 755.446 -6.34645 15.0621 -15.5736 342.335 18.2851 35.5865 9.40902 -1090.54 ENERGY: 1508200 6466.8090 12418.3560 5077.1193 232.4589 -113113.5703 1107.8505 1.0453 0.0000 35168.1138 -52641.8176 308.1211 -87809.9314 -52465.4310 310.2918 -12188.8734 47.6010 455358.6167 4.5788 2.4146 LDB: ============= START OF LOAD BALANCING ============== 35132.9 LDB: ============== END OF LOAD BALANCING =============== 35132.9 SMD 1508300 -20.4394 -8.08741 -8.42827 0 0 -88.706 PRESSURE: 1508300 -11986.4 -241.454 -278.855 -241.454 -12115.1 282.838 -273.19 270.018 -13491.2 GPRESSURE: 1508300 546.829 -150.217 -41.2867 -145.925 318.859 90.8323 68.9639 64.3217 -1275.05 PRESSAVG: 1508300 773.229 3.64885 44.1293 3.64885 413.137 -2.84904 49.1018 -15.0906 -1190.44 GPRESSAVG: 1508300 775.972 0.875379 59.6836 9.37373 407.312 -16.4887 46.9588 -1.4962 -1190.23 ENERGY: 1508300 6418.8691 12322.3592 5056.9377 232.0597 -113546.5510 1268.2007 1.0842 0.0000 35541.7393 -52705.3011 311.3946 -88247.0404 -52518.6362 310.8321 -12530.9166 -136.4524 454672.3775 -1.3594 -2.3147 LDB: ============= START OF LOAD BALANCING ============== 35135.2 LDB: TIME 35135.3 LOAD: AVG 1.5441 MAX 1.58994 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26207 LDB: TIME 35135.3 LOAD: AVG 1.5441 MAX 1.58994 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26207 LDB: ============== END OF LOAD BALANCING =============== 35135.3 SMD 1508400 -20.577 -8.4057 -8.37609 0 0 -92.4011 PRESSURE: 1508400 -11105.5 242.338 -278.033 242.338 -11321.2 136.241 -277.321 118.776 -12677.5 GPRESSURE: 1508400 1160.43 8.1374 -176.434 161.569 788.273 15.7217 -42.4685 -64.7008 -611.359 PRESSAVG: 1508400 855.374 -98.8271 -102.457 -98.8271 338.288 11.584 -95.9689 -7.24983 -1133.65 GPRESSAVG: 1508400 838.591 -94.3054 -113.092 -101.17 339.311 19.3096 -104.295 -14.1982 -1120.11 ENERGY: 1508400 6429.9984 12325.6571 5103.3147 247.8754 -113703.2764 1502.6622 1.2557 0.0000 35409.6920 -52682.8210 310.2377 -88092.5129 -52497.6429 311.2850 -11701.4041 445.7826 454832.8407 20.0038 19.2649 SMD 1508500 -20.3538 -8.52899 -7.74342 0 0 -136.428 PRESSURE: 1508500 -11958.7 -98.4681 -270.083 -98.4681 -12304.5 -82.763 -263.74 -97.2618 -13546.7 GPRESSURE: 1508500 489.759 -159.428 -215.434 -63.4819 -60.2655 -260.295 -341.673 67.1628 -1468.57 PRESSAVG: 1508500 768.293 53.7085 -146.494 53.7085 367.802 -51.2993 -139.247 -65.7318 -1154.17 GPRESSAVG: 1508500 779.628 60.8128 -148.086 48.6261 373.141 -52.9443 -137.229 -60.0183 -1165.09 ENERGY: 1508500 6466.5232 12351.3142 5045.1327 254.9005 -113280.5808 1057.8383 1.5873 0.0000 35458.2462 -52645.0383 310.6631 -88103.2846 -52456.7814 311.0736 -12603.2867 -346.3583 455337.0418 -6.0250 -4.1074 SMD 1508600 -20.2308 -8.42896 -7.6948 0 0 -139.875 PRESSURE: 1508600 -11231.9 110.356 232.968 110.356 -12305.9 -89.857 232.266 -94.9233 -13362.2 GPRESSURE: 1508600 780.226 333.712 142.171 181.396 70.7111 -4.10677 46.4695 -39.891 -1001.13 PRESSAVG: 1508600 778.025 0.401841 -90.3749 0.401841 353.182 -104.466 -89.9176 -113.727 -1097.94 GPRESSAVG: 1508600 774.962 -9.13211 -88.0351 10.2499 357.232 -100.173 -104.546 -115.3 -1094.1 ENERGY: 1508600 6499.5421 12324.5043 5048.1947 255.3847 -113238.7726 1250.3378 0.7690 0.0000 35339.1220 -52520.9179 309.6194 -87860.0399 -52337.8324 310.9243 -12299.9745 -50.0657 454410.1459 11.0878 12.6984 SMD 1508700 -20.5345 -8.80845 -7.3654 0 0 -162.831 PRESSURE: 1508700 -11529.9 252.921 32.9543 252.921 -12416 -73.3353 27.3909 -72.6957 -13843.2 GPRESSURE: 1508700 497.41 206.115 -25.4254 369.85 29.7399 -64.7676 -62.8429 -53.5596 -1715.88 PRESSAVG: 1508700 843.13 -117.643 -47.3283 -117.643 192.588 -60.8874 -50.9519 -64.9731 -1058.8 GPRESSAVG: 1508700 845.467 -109.92 -55.3549 -110.024 197.539 -59.065 -38.101 -77.4446 -1068.33 ENERGY: 1508700 6504.2772 12328.9527 5047.3774 235.8463 -113309.3621 1199.7025 0.4173 0.0000 35519.3830 -52473.4057 311.1987 -87992.7887 -52284.6999 311.8707 -12596.3624 -396.2434 455983.7950 -7.6948 -8.4423 SMD 1508800 -20.5745 -8.25071 -7.36301 0 0 -163.067 PRESSURE: 1508800 -11120.7 115.464 129.486 115.464 -12673.1 13.0148 135.654 12.9743 -13195 GPRESSURE: 1508800 851.877 -46.9576 26.8323 147.569 17.1188 35.025 -43.3994 216.507 -1043.78 PRESSAVG: 1508800 824.446 48.0657 20.9398 48.0657 297.725 -115.295 23.5691 -114.613 -1152.05 GPRESSAVG: 1508800 821.394 46.0099 22.6906 43.1039 293.733 -121.309 16.3732 -105.552 -1141.65 ENERGY: 1508800 6482.4670 12297.6384 5110.3532 238.4785 -113309.9526 1306.1638 0.6711 0.0000 35419.4088 -52454.7717 310.3228 -87874.1806 -52271.8170 310.9976 -12329.5660 -58.2615 456608.9694 -9.9590 -8.8397 SMD 1508900 -20.8345 -8.47467 -8.04679 0 0 -115.628 PRESSURE: 1508900 -11396.2 48.1475 172.3 48.1475 -12448.5 -35.181 166.352 -32.6223 -13180.7 GPRESSURE: 1508900 863.213 85.0632 96.1083 186.352 350.55 15.8753 191.893 -96.3672 -788.755 PRESSAVG: 1508900 839.142 66.8926 34.0913 66.8926 238.463 -127.053 36.2783 -126.745 -1059.36 GPRESSAVG: 1508900 840.143 66.2755 39.1473 62.227 242.302 -123.82 40.6934 -122.005 -1066.1 ENERGY: 1508900 6367.4851 12302.0837 5038.8827 252.6435 -113524.2761 1493.4537 1.2077 0.0000 35611.7615 -52456.7582 312.0081 -88068.5197 -52268.2250 310.9727 -12341.7820 141.6692 456635.6080 6.0823 5.4470 SMD 1509000 -20.6785 -8.20929 -8.29497 0 0 -98.4538 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1509000 -11202.8 -270.137 508.291 -270.137 -12313.2 152.085 503.102 148.072 -12975.5 GPRESSURE: 1509000 1059.18 -168.956 304.588 29.2348 328.448 6.10592 398.028 -68.0431 -779.629 PRESSAVG: 1509000 838.781 82.6943 76.0609 82.6943 281.519 -24.245 64.5171 -21.873 -1158.6 GPRESSAVG: 1509000 836.476 78.7967 69.807 87.9373 277.057 -22.0959 68.3369 -31.2064 -1153.31 TIMING: 1509000 CPU: 35107.1, 0.0232602/step Wall: 35107.1, 0.0232602/step, 29.0171 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1509000 6427.4867 12356.4278 5026.0483 242.0902 -113052.0200 1237.9479 1.2870 0.0000 35379.1566 -52381.5755 309.9702 -87760.7321 -52198.3285 311.6166 -12163.8356 202.6677 457541.3881 -12.7653 -13.2605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1509000 WRITING COORDINATES TO DCD FILE AT STEP 1509000 WRITING COORDINATES TO RESTART FILE AT STEP 1509000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1509000 FINISHED WRITING RESTART VELOCITIES SMD 1509100 -21.1369 -7.98226 -8.01918 0 0 -117.685 PRESSURE: 1509100 -11160.3 14.3287 145.959 14.3287 -11763.3 -12.4673 155.043 -22.0798 -13109.1 GPRESSURE: 1509100 1128.72 228.941 198.772 135.274 591.987 -80.2823 61.1302 273.247 -1093.3 PRESSAVG: 1509100 790.863 81.85 73.3759 81.85 336.614 -14.6331 77.1023 -23.0936 -1159.58 GPRESSAVG: 1509100 787.374 86.8524 76.4729 66.0172 322.532 -12.8921 68.6043 -16.8678 -1160.32 ENERGY: 1509100 6535.8321 12415.5593 5058.7531 228.6761 -113193.2435 1298.9974 2.2491 0.0000 35284.5298 -52368.6466 309.1411 -87653.1764 -52187.9152 311.3612 -12010.8792 209.1374 457169.3694 -10.6996 -16.8038 SMD 1509200 -20.993 -8.382 -7.88019 0 0 -127.411 PRESSURE: 1509200 -11402.9 0.837303 329.529 0.837303 -11458.7 -217.664 330.921 -218.844 -13133.2 GPRESSURE: 1509200 742.937 102.135 178.717 119.083 633.956 -26.5657 38.11 -48.8311 -1092.53 PRESSAVG: 1509200 828.812 69.2971 21.5732 69.2971 311.054 -1.62032 27.6553 -6.95166 -1187.85 GPRESSAVG: 1509200 829.975 67.1611 21.6838 68.3006 313.486 -4.48655 37.5265 -13.7351 -1191.46 ENERGY: 1509200 6398.1491 12441.2544 5087.9540 233.0131 -113384.4350 1269.6707 2.4123 0.0000 35569.6371 -52382.3443 311.6390 -87951.9814 -52192.6647 311.6834 -11998.2873 94.7868 455668.7141 -15.9950 -16.0000 SMD 1509300 -20.6483 -8.45595 -7.39856 0 0 -160.944 PRESSURE: 1509300 -11393.9 65.592 247.09 65.592 -11858.2 -224.321 251.06 -224.34 -13386.1 GPRESSURE: 1509300 657.931 119.322 258.331 33.0411 157.914 -219.562 242.503 -211.781 -1531.42 PRESSAVG: 1509300 791.519 57.3388 115.387 57.3388 379.97 -52.9079 117.595 -53.0461 -1159.73 GPRESSAVG: 1509300 790.286 63.3095 106.642 77.0317 392.584 -48.5628 121.82 -58.5987 -1159.81 ENERGY: 1509300 6374.6092 12297.4095 5086.1342 245.0339 -113228.3726 1157.5036 2.7881 0.0000 35676.3290 -52388.5651 312.5738 -88064.8941 -52194.4765 311.4206 -12212.7368 -238.5260 456080.0800 3.9203 7.6877 SMD 1509400 -20.4741 -8.74179 -7.82155 0 0 -131.624 PRESSURE: 1509400 -11471.3 189.872 271.326 189.872 -11610.9 371.223 280.952 368.41 -13337.6 GPRESSURE: 1509400 810.449 219.299 151.91 149.502 326.352 176.178 174.336 172.238 -1319.5 PRESSAVG: 1509400 857.64 60.7785 19.2235 60.7785 378.36 22.2933 24.6942 19.6577 -1198.15 GPRESSAVG: 1509400 866.135 49.6647 26.3891 51.982 371.336 18.0137 24.3314 26.6426 -1202.73 ENERGY: 1509400 6450.8476 12336.1581 5079.9660 258.9729 -112844.5419 941.7844 1.7619 0.0000 35409.6733 -52365.3776 310.2375 -87775.0509 -52176.1458 311.2153 -12139.9303 -60.8994 456777.7047 12.6173 11.5795 SMD 1509500 -20.4122 -8.96523 -8.07751 0 0 -113.91 PRESSURE: 1509500 -11371.2 74.372 183.428 74.372 -11653 104.921 195.568 100.89 -13469.3 GPRESSURE: 1509500 729.929 154.639 81.5783 118.165 421.093 142.651 88.0771 134.165 -1372.94 PRESSAVG: 1509500 772.08 111.659 44.0565 111.659 427.896 72.3189 53.6996 67.3099 -1283.83 GPRESSAVG: 1509500 770.451 112.405 47.6524 104.665 425.194 69.8566 39.5152 68.5712 -1279.61 ENERGY: 1509500 6416.9616 12294.5421 5069.4629 264.8336 -113163.9055 1195.2107 1.2509 0.0000 35578.7649 -52342.8788 311.7190 -87921.6438 -52149.4124 311.1274 -12164.4890 -73.9715 456925.0808 -27.9531 -27.9875 SMD 1509600 -20.3192 -8.60152 -7.52355 0 0 -152.468 PRESSURE: 1509600 -11632.4 239.669 -61.3706 239.669 -11786.5 1.77326 -64.0274 4.10462 -12952.9 GPRESSURE: 1509600 658.471 158.426 -189.178 99.3921 269.009 -73.5111 -150.441 -3.43292 -1001.65 PRESSAVG: 1509600 746.515 138.576 -49.212 138.576 422.68 -74.6331 -43.5773 -75.7036 -1083.59 GPRESSAVG: 1509600 742.742 137.809 -60.1022 142.18 422.433 -68.8899 -41.6071 -69.7954 -1088.51 ENERGY: 1509600 6500.5299 12271.0980 5098.5594 255.5264 -113272.1622 1307.8603 1.1911 0.0000 35429.0960 -52408.3011 310.4077 -87837.3971 -52219.9577 311.3726 -12123.9233 -24.7249 455924.1030 28.5358 25.5563 SMD 1509700 -20.6838 -8.31792 -7.75527 0 0 -136.438 PRESSURE: 1509700 -11851.1 -79.66 42.9682 -79.66 -11153.3 202.077 35.7488 203.838 -13178.5 GPRESSURE: 1509700 324.793 19.3973 -100.527 -13.0019 672.787 -65.9383 22.3405 157.94 -1297.43 PRESSAVG: 1509700 621.109 21.8231 -76.5368 21.8231 463.013 7.85634 -83.5568 6.44896 -1040.08 GPRESSAVG: 1509700 626.337 14.7615 -71.1425 30.9426 466.502 3.74562 -80.7587 -2.93797 -1029.1 ENERGY: 1509700 6398.4426 12376.0869 5073.6101 230.5398 -112989.9018 888.8401 1.6880 0.0000 35485.1158 -52535.5784 310.8985 -88020.6942 -52344.2733 310.8143 -12060.9374 -99.9498 455838.2062 14.6808 21.2475 SMD 1509800 -20.669 -8.16932 -7.95739 0 0 -122.465 PRESSURE: 1509800 -11307.2 124.664 15.3802 124.664 -12337.1 27.5434 20.4986 33.2872 -13709.7 GPRESSURE: 1509800 732.128 224.239 -148.113 243.424 135.64 -329.934 -199.008 -104.435 -1348.03 PRESSAVG: 1509800 739.724 41.8134 -52.893 41.8134 388.579 -31.7795 -56.2866 -27.251 -1155.62 GPRESSAVG: 1509800 730.867 56.2514 -48.6536 26.8432 395.156 -37.8754 -49.0466 -12.794 -1151.18 ENERGY: 1509800 6439.6801 12260.1824 5040.0986 262.8280 -113193.2021 1187.4667 2.0664 0.0000 35446.8804 -52553.9994 310.5635 -88000.8799 -52366.5782 310.6654 -12451.3098 -160.0860 456193.3149 -9.1061 -8.3848 SMD 1509900 -20.6551 -8.2508 -8.11328 0 0 -111.703 PRESSURE: 1509900 -11625.5 4.19227 252.071 4.19227 -11980.3 -39.4154 252.768 -35.823 -13405.9 GPRESSURE: 1509900 744.282 58.8841 42.493 16.2081 316.351 -171.898 18.3772 -148.417 -1157.08 PRESSAVG: 1509900 764.304 73.4953 10.223 73.4953 398.126 78.7578 10.2509 84.844 -1142.93 GPRESSAVG: 1509900 774.912 68.684 2.60861 82.2091 393.679 80.1226 3.67798 76.9982 -1144.88 ENERGY: 1509900 6485.6784 12306.5537 5071.8697 249.8192 -113131.4392 968.3875 0.8925 0.0000 35498.2608 -52549.9774 311.0137 -88048.2382 -52357.6749 310.4487 -12337.2343 -32.1483 455562.3759 6.5011 7.9024 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1510000 -20.6663 -8.33033 -8.34756 0 0 -95.495 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1510000 -11461.4 114.581 -7.20427 114.581 -11883.6 469.266 -18.6251 481.695 -13668.8 GPRESSURE: 1510000 808.976 36.7427 -43.4979 108.941 172.009 109.972 -12.5677 242.131 -1513.88 PRESSAVG: 1510000 696.699 46.4997 -44.6837 46.4997 417.291 41.5038 -51.4828 47.136 -1191.35 GPRESSAVG: 1510000 692.914 49.5746 -33.9106 54.9773 417.772 49.357 -50.2568 43.4703 -1192.97 TIMING: 1510000 CPU: 35130.5, 0.0233494/step Wall: 35130.5, 0.0233494/step, 29.1218 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510000 6420.5999 12298.3725 5107.1535 239.6119 -112827.6405 837.1118 1.5357 0.0000 35404.8762 -52518.3789 310.1955 -87923.2551 -52328.4715 311.0170 -12337.9319 -177.6334 455978.9510 -25.7881 -27.4285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1510000 WRITING COORDINATES TO DCD FILE AT STEP 1510000 WRITING COORDINATES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART VELOCITIES SMD 1510100 -20.4882 -8.34064 -8.19118 0 0 -106.429 PRESSURE: 1510100 -11692.5 133.535 -220.76 133.535 -12139.4 195.959 -220.44 210.509 -13433.1 GPRESSURE: 1510100 774.505 94.0265 -256.664 130.453 98.8665 114.77 -108.567 166.029 -1272.38 PRESSAVG: 1510100 759.399 103.614 -65.4512 103.614 413.04 51.6399 -73.6514 66.6374 -1156.78 GPRESSAVG: 1510100 760.486 102.201 -67.138 90.875 415.693 44.182 -65.1785 63.1087 -1162.79 ENERGY: 1510100 6493.7602 12330.1911 5081.6790 259.0162 -113200.2894 1125.6962 1.5244 0.0000 35324.3004 -52584.1219 309.4896 -87908.4223 -52401.2511 310.5412 -12421.6972 -133.0030 453935.9391 5.2188 4.4637 SMD 1510200 -20.0584 -8.21917 -7.71986 0 0 -139.245 PRESSURE: 1510200 -11701.7 251.796 140.964 251.796 -12165.1 -107.493 148.505 -99.5971 -13433.4 GPRESSURE: 1510200 773.38 21.0369 155.454 131.661 568.01 -35.7905 18.9391 -112.71 -1030.04 PRESSAVG: 1510200 780.862 127.444 2.35644 127.444 403.879 -96.6734 7.01588 -81.1465 -1203.74 GPRESSAVG: 1510200 785.642 114.342 -0.591572 129.621 399.428 -92.9324 2.09227 -67.973 -1200.7 ENERGY: 1510200 6461.8644 12406.0767 5012.1261 245.7978 -113486.7846 1201.7888 1.0138 0.0000 35560.5068 -52597.6102 311.5590 -88158.1170 -52411.4936 310.9967 -12433.3852 103.7842 453990.6566 -6.3332 -5.2093 SMD 1510300 -20.3316 -8.50583 -7.7313 0 0 -138.52 PRESSURE: 1510300 -11717.3 117.603 -139.835 117.603 -11768 53.7034 -141.773 62.424 -13268.8 GPRESSURE: 1510300 528.179 -109.449 -92.8902 224.442 680.657 99.688 97.6881 28.6072 -1324.09 PRESSAVG: 1510300 728.874 64.7228 -29.9559 64.7228 430.555 23.2314 -25.569 29.1819 -1116.99 GPRESSAVG: 1510300 720.716 83.5617 -25.3722 67.5927 433.692 17.7183 -23.5893 18.3215 -1111.22 ENERGY: 1510300 6414.8673 12350.4766 5149.9920 257.7290 -113346.3956 1038.3702 1.3613 0.0000 35463.2285 -52670.3708 310.7068 -88133.5993 -52477.7091 310.9435 -12251.3761 -38.4180 455458.8231 14.1476 14.3964 SMD 1510400 -20.7764 -8.79539 -7.62116 0 0 -146.242 PRESSURE: 1510400 -11157.8 -106.499 -176.302 -106.499 -11755.5 220.573 -178.527 222.601 -13008.6 GPRESSURE: 1510400 1152.99 -26.9261 -242.859 -199.711 576.244 207.672 -61.9906 196.942 -1039.14 PRESSAVG: 1510400 730.851 39.2823 -24.7141 39.2823 491.591 -22.4903 -28.0436 -15.8982 -1214.94 GPRESSAVG: 1510400 737.284 39.5182 -39.522 39.196 487.454 -13.1553 -21.8897 -24.5615 -1217.38 ENERGY: 1510400 6459.3889 12262.8830 5031.2043 240.4396 -113589.6048 1329.5793 0.4081 0.0000 35676.6048 -52589.0970 312.5762 -88265.7018 -52397.1258 310.5570 -11973.9757 230.0318 455682.9019 2.5015 2.4511 SMD 1510500 -20.8144 -8.45122 -7.8985 0 0 -127.043 PRESSURE: 1510500 -12210 -113.979 -335.084 -113.979 -12049.9 60.1024 -332.612 60.0537 -13976.6 GPRESSURE: 1510500 168.568 40.5182 -262.345 30.6367 57.4863 -57.9964 -222.962 -254.593 -1637.7 PRESSAVG: 1510500 788.456 82.6735 -24.7721 82.6735 507.609 -108.787 -22.0853 -107.625 -1265.94 GPRESSAVG: 1510500 783.733 76.4781 -9.73997 81.3725 516.033 -111.931 -25.9283 -111.132 -1269.02 ENERGY: 1510500 6402.6620 12245.5888 5034.1888 222.2374 -112899.3961 1026.2412 0.7932 0.0000 35275.8762 -52691.8086 309.0653 -87967.6848 -52503.2184 310.3243 -12745.5011 -470.5479 457257.2658 10.0420 10.2490 SMD 1510600 -20.7396 -8.27918 -7.83753 0 0 -131.348 PRESSURE: 1510600 -11479.7 207.933 9.36424 207.933 -12302.9 67.2559 -0.638004 62.7409 -13662 GPRESSURE: 1510600 654.679 330.448 73.906 321.975 -41.7419 187.727 10.7129 14.72 -1308.02 PRESSAVG: 1510600 779.772 190.157 -23.7009 190.157 323.691 -71.2762 -32.1432 -73.9497 -1095.31 GPRESSAVG: 1510600 781.403 189.732 -27.8273 190.934 321.915 -69.974 -21.4393 -64.8415 -1097.46 ENERGY: 1510600 6469.9330 12260.5908 5028.2320 231.5297 -113233.4240 1030.8918 1.9796 0.0000 35533.1999 -52677.0672 311.3198 -88210.2671 -52491.5953 309.8944 -12481.5076 -231.6939 455869.3062 2.7191 1.9532 SMD 1510700 -20.7457 -8.28529 -8.18515 0 0 -107.265 PRESSURE: 1510700 -11673.9 365.075 -448.063 365.075 -11255.1 36.084 -465.85 33.4632 -13148.4 GPRESSURE: 1510700 778.823 171.763 -191.616 299.958 767.622 122.07 -237.691 -73.094 -898.597 PRESSAVG: 1510700 672.846 67.5058 -80.1021 67.5058 417.169 -120.65 -96.6431 -126.009 -1139.33 GPRESSAVG: 1510700 663.972 53.261 -77.3929 60.7517 414.559 -131.361 -106.57 -118.716 -1140.32 ENERGY: 1510700 6459.0072 12385.7546 5024.2641 245.7569 -113433.8594 1349.1248 1.7876 0.0000 35287.7400 -52680.4242 309.1692 -87968.1642 -52497.7624 310.2413 -12025.8011 215.9494 454765.0550 -16.4380 -20.5951 SMD 1510800 -20.9132 -8.36051 -8.24398 0 0 -103.247 PRESSURE: 1510800 -12198 243.545 -274.338 243.545 -12233.7 368.835 -282.609 364.008 -13724.4 GPRESSURE: 1510800 -45.9873 175.249 62.9347 355.889 -205.311 142.857 41.1318 39.614 -1607.15 PRESSAVG: 1510800 700.672 138.567 -127.97 138.567 415.249 107.376 -143.305 104.296 -1079.9 GPRESSAVG: 1510800 712.934 147.782 -126.322 132.617 409.294 101.152 -149.878 107.162 -1075 ENERGY: 1510800 6440.6369 12382.3289 5027.8603 260.2857 -113216.8668 1066.5036 0.9209 0.0000 35388.8234 -52649.5072 310.0549 -88038.3306 -52456.1852 310.0930 -12718.7011 -619.4819 457065.7796 12.0081 15.7441 SMD 1510900 -20.8354 -8.39854 -8.17928 0 0 -107.812 PRESSURE: 1510900 -11469 -66.3632 -142.586 -66.3632 -11567.3 -3.26121 -149.548 -7.73822 -12933.9 GPRESSURE: 1510900 628.467 -55.9597 -3.53837 -187.232 460.737 -286.041 19.7548 -187.312 -861.9 PRESSAVG: 1510900 646.046 153.225 -73.2271 153.225 399.994 0.394232 -82.4855 -2.63858 -1106.3 GPRESSAVG: 1510900 639.126 148.799 -80.137 159.995 403.982 12.6733 -80.1673 -6.51342 -1115.2 ENERGY: 1510900 6381.5612 12230.9621 5020.7053 245.9663 -113294.4216 1246.8240 0.7261 0.0000 35441.1512 -52726.5255 310.5133 -88167.6767 -52534.0690 310.2099 -11990.0904 75.7679 456869.1480 -20.0858 -24.0312 SMD 1511000 -20.7878 -8.77662 -8.42171 0 0 -91.0374 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1511000 -10741.7 334.55 -52.6547 334.55 -11842.2 560.346 -64.5493 556.016 -12861.9 GPRESSURE: 1511000 1011.54 55.3661 63.8437 129.451 480.741 199.428 73.6786 265.181 -843.843 PRESSAVG: 1511000 611.071 94.5436 41.6196 94.5436 371.106 93.3519 34.8244 90.0005 -989.336 GPRESSAVG: 1511000 613.67 90.1609 45.115 96.2792 371.696 92.8156 33.4148 92.1702 -988.28 TIMING: 1511000 CPU: 35153.8, 0.0233458/step Wall: 35153.8, 0.0233458/step, 29.1109 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1511000 6454.0450 12289.5512 5053.7130 229.5823 -113355.2065 1260.4200 2.0422 0.0000 35305.3087 -52760.5440 309.3232 -88065.8527 -52574.0288 309.7412 -11815.2696 216.1458 455348.3195 -2.3865 -0.9716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1511000 WRITING COORDINATES TO DCD FILE AT STEP 1511000 WRITING COORDINATES TO RESTART FILE AT STEP 1511000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1511000 FINISHED WRITING RESTART VELOCITIES SMD 1511100 -20.8691 -8.54263 -7.97416 0 0 -122.203 PRESSURE: 1511100 -10775.6 418.793 -41.5588 418.793 -11966.4 257.028 -55.4006 258.495 -12697 GPRESSURE: 1511100 996.438 251.288 -187.854 244.27 462.76 92.5696 84.091 192.261 -675.193 PRESSAVG: 1511100 684.246 185.505 11.7968 185.505 319.648 36.3564 -3.8067 34.1365 -1108.17 GPRESSAVG: 1511100 686.534 189.29 6.80786 195.829 320.178 32.4773 -9.51436 33.6589 -1104.38 ENERGY: 1511100 6385.6091 12236.3505 5043.1185 250.8241 -113431.3910 1226.9735 1.0572 0.0000 35501.2397 -52786.2185 311.0398 -88287.4582 -52597.6373 309.9639 -11812.9857 261.3349 454292.2681 -34.7586 -32.5551 SMD 1511200 -21.0029 -8.63558 -7.60267 0 0 -148.082 PRESSURE: 1511200 -11104.5 466.112 302.43 466.112 -12245.4 -409.684 296.315 -407.616 -13062.7 GPRESSURE: 1511200 728.694 199.426 101.983 289.944 118.476 -274.431 216.154 -394.252 -1238.08 PRESSAVG: 1511200 734.337 200.283 -37.9484 200.283 286.177 -86.1648 -48.9613 -82.1806 -1000.64 GPRESSAVG: 1511200 726.346 204.34 -44.0267 194.705 286.002 -76.3814 -42.9902 -78.4324 -994.74 ENERGY: 1511200 6375.6690 12341.2457 5104.7017 242.6585 -113367.9625 1201.5722 1.8269 0.0000 35223.4770 -52876.8114 308.6062 -88100.2885 -52684.5175 309.9454 -12137.5339 -130.3049 454574.4238 6.6248 5.8694 SMD 1511300 -21.0696 -9.21448 -7.56331 0 0 -150.887 PRESSURE: 1511300 -11461.4 586.574 373.465 586.574 -11505.4 216.806 375.496 211.068 -13598.8 GPRESSURE: 1511300 810.676 455.268 20.3246 338.463 727.419 79.8612 108.423 240.928 -1249.77 PRESSAVG: 1511300 774.7 221.467 40.582 221.467 342.044 -39.788 39.4379 -41.7533 -1111.03 GPRESSAVG: 1511300 781.33 214.305 49.1989 212.25 344.372 -43.4467 40.5294 -48.0656 -1107.93 ENERGY: 1511300 6472.7156 12298.8619 5094.7158 235.4822 -113661.9710 1386.4970 0.7980 0.0000 35354.0835 -52818.8169 309.7505 -88172.9005 -52627.8444 310.0208 -12188.5440 96.1092 454470.5375 1.9044 5.9250 SMD 1511400 -20.4121 -9.01005 -7.70102 0 0 -141.389 PRESSURE: 1511400 -11298.4 213.661 107.515 213.661 -11986.5 198.38 105.005 199.694 -13596.4 GPRESSURE: 1511400 769.121 149.623 24.2812 315.779 413.881 199.037 12.73 115.989 -1441.47 PRESSAVG: 1511400 675.215 227.322 -30.1398 227.322 369.756 -41.01 -32.0418 -43.5916 -1080.8 GPRESSAVG: 1511400 670.858 244.176 -34.438 232.939 366.256 -37.9151 -29.0258 -38.4062 -1076.87 ENERGY: 1511400 6505.3806 12218.4382 5090.3793 247.6243 -113490.1102 1219.1347 0.5563 0.0000 35405.0427 -52803.5541 310.1970 -88208.5968 -52615.2043 310.0354 -12293.7801 -86.1552 454925.2537 -11.9427 -13.2528 SMD 1511500 -19.8036 -8.40191 -7.78911 0 0 -135.337 PRESSURE: 1511500 -11112 98.1475 -81.2165 98.1475 -11659 159.518 -76.6831 156.879 -12711.1 GPRESSURE: 1511500 1024.63 178.064 66.9528 183.504 609.564 55.3079 63.6764 179.297 -497.725 PRESSAVG: 1511500 584.086 194.713 -24.9598 194.713 465.385 20.9618 -24.7359 20.66 -1103.44 GPRESSAVG: 1511500 591.236 182.526 -24.5019 193.914 463.989 22.2707 -29.9814 17.7474 -1115.7 ENERGY: 1511500 6475.6763 12246.5877 5072.1437 258.1553 -113426.1438 1342.2677 0.9515 0.0000 35282.4403 -52747.9212 309.1228 -88030.3616 -52565.7712 309.9591 -11827.3517 378.8221 454653.2176 -17.9888 -20.1569 SMD 1511600 -19.786 -8.39881 -7.71961 0 0 -140.236 PRESSURE: 1511600 -11571.2 486.108 -423.806 486.108 -12195.6 213.702 -423.846 204.084 -13992.3 GPRESSURE: 1511600 637.067 270.34 -224.189 488.633 269.367 170.848 -28.3172 354.504 -1515.27 PRESSAVG: 1511600 604.146 172.497 -109.214 172.497 423.107 -33.3357 -108.552 -39.6158 -1041.59 GPRESSAVG: 1511600 605.209 177.144 -104.963 164.399 426.577 -28.9872 -102.898 -36.7237 -1038.41 ENERGY: 1511600 6412.8523 12272.1106 5104.8009 247.6439 -113546.9633 1353.0188 0.8450 0.0000 35437.8543 -52717.8375 310.4844 -88155.6918 -52523.0505 309.4141 -12586.3768 -202.9461 454736.5742 -4.7782 -2.2067 SMD 1511700 -19.8915 -8.42203 -7.75573 0 0 -137.796 PRESSURE: 1511700 -11601.4 239.759 -219.838 239.759 -11443 -9.44583 -210.003 -16.9018 -13211.4 GPRESSURE: 1511700 874.035 174.765 -193.797 129.745 692.028 10.755 -163.966 -118.199 -1197.84 PRESSAVG: 1511700 697.727 72.1479 -214.161 72.1479 489.048 -80.4276 -207.79 -89.2109 -1163.5 GPRESSAVG: 1511700 695.915 64.3529 -209.344 77.5087 478.022 -86.8361 -209.805 -83.5184 -1168.3 ENERGY: 1511700 6438.5457 12344.1537 5080.3372 256.9247 -113428.2237 1097.1743 0.9328 0.0000 35412.9426 -52797.2126 310.2662 -88210.1552 -52609.7646 310.1888 -12085.2574 122.7401 455203.5730 7.7594 1.8790 SMD 1511800 -20.4393 -8.78186 -8.40052 0 0 -93.0655 PRESSURE: 1511800 -11670.5 338.428 -109.198 338.428 -11849.6 105.905 -99.7679 98.6971 -12760.8 GPRESSURE: 1511800 922.387 233.862 -61.5835 217.878 530.71 31.4952 176.561 102.864 -761.664 PRESSAVG: 1511800 652.758 127.608 -60.7148 127.608 391.373 22.1128 -52.1072 14.436 -985.283 GPRESSAVG: 1511800 650.615 136.127 -71.8242 130.579 409.385 29.67 -52.4251 1.21975 -984.009 ENERGY: 1511800 6471.5040 12339.4847 5040.6874 253.8012 -113832.1013 1393.6083 0.9667 0.0000 35437.1556 -52894.8934 310.4783 -88332.0490 -52710.8172 310.3246 -12093.6243 230.4776 453969.1930 19.6160 25.3302 SMD 1511900 -20.8256 -8.20702 -8.20312 0 0 -106.851 PRESSURE: 1511900 -12091.9 182.902 -25.4073 182.902 -12132.9 248.44 -13.0125 251.483 -13313.6 GPRESSURE: 1511900 188.037 104.948 16.3428 141.412 214.17 171.771 -38.3202 191.963 -1244.5 PRESSAVG: 1511900 666.559 91.2456 -28.4347 91.2456 355.074 50.7362 -15.7221 52.007 -1062.75 GPRESSAVG: 1511900 672.496 86.0526 -17.5251 91.1373 355.159 36.292 -25.1125 57.4877 -1056.83 ENERGY: 1511900 6411.8362 12349.8722 5102.6175 239.6582 -113383.1185 1200.8732 1.1748 0.0000 35143.8492 -52933.2372 307.9085 -88077.0864 -52741.8378 309.3360 -12512.8154 -280.7645 456242.3267 -13.7070 -9.7254 SMD 1512000 -21.2352 -8.09011 -8.33504 0 0 -97.7544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1512000 -11627.1 253.419 -392.237 253.419 -12190.9 -40.5509 -375.767 -42.445 -13273.4 GPRESSURE: 1512000 683.984 231.975 -394.593 282.73 374.186 56.6616 -189.906 219.292 -1141.77 PRESSAVG: 1512000 690.219 75.6794 -68.5069 75.6794 487.946 -43.2439 -51.5148 -42.4903 -1092.5 GPRESSAVG: 1512000 683.028 85.2221 -74.3575 78.2582 480.673 -36.3694 -42.0984 -40.2484 -1095.98 TIMING: 1512000 CPU: 35177.1, 0.0232493/step Wall: 35177.1, 0.0232493/step, 28.9841 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1512000 6403.7186 12341.2748 5046.5663 251.3641 -113494.2218 1161.8113 1.8795 0.0000 35404.7731 -52882.8343 310.1946 -88287.6074 -52699.6952 309.7062 -12363.8331 -27.8672 455067.3542 28.5537 22.5734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1512000 WRITING COORDINATES TO DCD FILE AT STEP 1512000 WRITING COORDINATES TO RESTART FILE AT STEP 1512000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1512000 FINISHED WRITING RESTART VELOCITIES SMD 1512100 -20.8436 -7.9881 -8.04585 0 0 -117.917 PRESSURE: 1512100 -11577.4 133.483 -87.8514 133.483 -11771.7 141.013 -76.1803 135.739 -13779.8 GPRESSURE: 1512100 619.14 -57.0171 -243.936 21.1767 527.727 212.833 -185.45 138.629 -1261.64 PRESSAVG: 1512100 691.685 82.2767 -118.894 82.2767 412.114 21.2347 -103.977 16.8786 -1050.82 GPRESSAVG: 1512100 689.259 73.7415 -117.542 75.6963 415.249 32.7207 -102.206 11.5102 -1052.59 ENERGY: 1512100 6415.5317 12254.1462 5096.6693 241.7066 -113652.6053 1498.2063 0.9917 0.0000 35335.2086 -52810.1450 309.5851 -88145.3536 -52615.2612 310.1120 -12376.3057 -38.2594 455068.6383 17.6598 17.3068 SMD 1512200 -20.8379 -7.74098 -8.02218 0 0 -119.631 PRESSURE: 1512200 -11361.4 136.823 56.4334 136.823 -11091.4 216.457 57.9547 211.478 -12917.6 GPRESSURE: 1512200 836.343 -75.725 14.0671 104.271 1047.43 294.021 123.645 111.458 -817.619 PRESSAVG: 1512200 607.112 87.9228 -2.89356 87.9228 489.308 -65.1272 3.01162 -72.8277 -1085.24 GPRESSAVG: 1512200 608.314 91.2049 -8.73267 81.505 493.748 -83.2271 8.44383 -67.3413 -1086.08 ENERGY: 1512200 6373.7176 12265.1566 5077.1122 242.1864 -113161.5090 1274.3806 1.4202 0.0000 35118.4623 -52809.0731 307.6861 -87927.5353 -52623.7934 309.7019 -11790.1565 355.3859 455724.2600 3.7254 5.3276 LDB: ============= START OF LOAD BALANCING ============== 35226.2 LDB: ============== END OF LOAD BALANCING =============== 35226.2 SMD 1512300 -20.7542 -8.47058 -7.89331 0 0 -128.654 PRESSURE: 1512300 -11498 541.564 320.816 541.564 -11784.9 -336.615 323.438 -336.962 -12833.7 GPRESSURE: 1512300 785.722 382.434 254.283 140.969 474.696 -204.37 179.506 -125.214 -616.723 PRESSAVG: 1512300 605.694 128.608 78.3641 128.608 444.933 -116.427 82.1145 -119.643 -1111.38 GPRESSAVG: 1512300 598.686 121.139 81.85 132.285 437.774 -111.211 69.8117 -114.057 -1110.51 ENERGY: 1512300 6428.4347 12212.1762 5045.1896 256.0158 -113227.1687 1258.8438 1.6675 0.0000 35224.1397 -52800.7013 308.6120 -88024.8410 -52614.5609 309.2915 -12038.8265 214.5651 454982.0063 -20.2516 -24.6826 LDB: ============= START OF LOAD BALANCING ============== 35228.5 LDB: TIME 35228.5 LOAD: AVG 1.54372 MAX 1.57344 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26004 LDB: TIME 35228.5 LOAD: AVG 1.54372 MAX 1.57344 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26004 LDB: ============== END OF LOAD BALANCING =============== 35228.5 SMD 1512400 -20.3363 -8.37168 -8.40557 0 0 -93.132 PRESSURE: 1512400 -11967.7 165.016 308.76 165.016 -11691.1 -397.427 306.789 -393.205 -12961.4 GPRESSURE: 1512400 109.418 170.197 169.377 107.782 417.674 -30.5809 244.091 -181.349 -1053.07 PRESSAVG: 1512400 765.832 133.048 23.0973 133.048 319.484 -147.46 24.444 -147.297 -1091.82 GPRESSAVG: 1512400 769.192 135.874 29.3815 144.089 321.677 -145.573 28.249 -147.76 -1087.12 ENERGY: 1512400 6490.9230 12277.3541 5111.0638 246.6049 -113378.7584 1138.2023 1.2718 0.0000 35354.6945 -52758.6440 309.7558 -88113.3385 -52574.4323 310.0072 -12206.7475 -175.3271 454688.7355 -2.1686 1.2494 SMD 1512500 -20.3423 -8.3717 -8.63689 0 0 -77.1293 PRESSURE: 1512500 -11260.2 261.517 -257.996 261.517 -11952.1 -408.327 -266.838 -405.911 -13277.7 GPRESSURE: 1512500 690.703 38.583 -201.728 190.88 310.856 -210.585 -255.017 -292.953 -1354.51 PRESSAVG: 1512500 732.747 123.884 -27.605 123.884 358.498 -168.327 -39.5206 -164.126 -1043.23 GPRESSAVG: 1512500 738.745 125.733 -39.9488 121.993 356.478 -163.234 -36.5322 -176.591 -1045.85 ENERGY: 1512500 6514.7328 12220.9947 5125.5612 245.5746 -113278.3913 1206.9876 0.9971 0.0000 35303.4721 -52660.0711 309.3071 -87963.5432 -52478.8452 310.7611 -12163.3338 -117.6501 454997.6615 16.0043 16.4573 SMD 1512600 -20.277 -8.78779 -7.68396 0 0 -143.407 PRESSURE: 1512600 -11266.8 226.105 -61.5295 226.105 -11086.9 -424.934 -77.7127 -427.353 -13116.1 GPRESSURE: 1512600 972.201 118.587 124.833 144.957 851.508 -320.767 -116.83 -223.648 -828.715 PRESSAVG: 1512600 619.344 171.627 -127.906 171.627 504.37 -16.5731 -138.691 -17.3592 -1101.15 GPRESSAVG: 1512600 622.383 166.517 -118.838 180.804 501.632 -13.4234 -147.534 -13.2686 -1098.72 ENERGY: 1512600 6453.6353 12163.5146 5055.5198 240.5614 -113394.2970 1285.7731 1.0821 0.0000 35596.1504 -52598.0604 311.8713 -88194.2108 -52410.1771 310.5050 -11823.2374 331.6648 454740.9010 7.5211 8.4316 SMD 1512700 -20.4475 -8.87256 -7.90558 0 0 -128.079 PRESSURE: 1512700 -11316.3 -336.301 -353.488 -336.301 -11259.2 -3.91172 -349.775 -11.7184 -13521.1 GPRESSURE: 1512700 876.204 -169.382 -210.488 -270.213 748.697 2.66729 -55.0543 70.9366 -1107.33 PRESSAVG: 1512700 731.432 86.0987 -203.823 86.0987 459.528 -18.7716 -213.235 -27.2071 -1217.37 GPRESSAVG: 1512700 725.755 90.497 -195.578 69.1819 460.728 -28.433 -202.66 -24.4899 -1214.74 ENERGY: 1512700 6372.4523 12214.2113 5075.7879 251.7208 -113289.5813 1295.1619 0.2560 0.0000 35452.7841 -52627.2070 310.6152 -88079.9911 -52440.9982 310.9608 -12032.2435 172.5253 455068.8669 -8.8020 -9.4190 SMD 1512800 -20.984 -8.46181 -7.82767 0 0 -133.561 PRESSURE: 1512800 -12345.3 319.466 -281.262 319.466 -11476.5 -229.254 -272.571 -241.686 -13617.7 GPRESSURE: 1512800 69.8776 90.2847 35.5217 281.811 209.234 9.40394 -220.595 -247.174 -1482.06 PRESSAVG: 1512800 674.353 62.6442 -139.723 62.6442 570.121 -23.7152 -133.519 -35.9851 -1212.58 GPRESSAVG: 1512800 671.915 65.5413 -143.016 69.6316 565.225 -19.8709 -141.38 -34.8377 -1218.58 ENERGY: 1512800 6486.8388 12268.9426 5091.1048 259.7903 -113310.6675 1110.5846 1.3799 0.0000 35501.7276 -52590.2989 311.0441 -88092.0265 -52397.9717 310.2296 -12479.8375 -400.9824 455745.4737 10.6310 6.1855 SMD 1512900 -20.7152 -8.51031 -7.87359 0 0 -130.44 PRESSURE: 1512900 -11502.3 451.119 -51.2523 451.119 -11870.2 -405.943 -57.4635 -409.947 -13691.5 GPRESSURE: 1512900 743.374 296.546 107.357 353.215 178.565 -305.494 -5.27557 -222.223 -1459.55 PRESSAVG: 1512900 629.742 106.204 -135.443 106.204 455.858 -3.37284 -134.572 -14.5078 -1022.45 GPRESSAVG: 1512900 631.82 95.9376 -143.708 109.099 458.363 -1.30972 -130.595 -16.8323 -1024.42 ENERGY: 1512900 6459.1375 12375.6992 5083.4513 257.0606 -112863.4738 902.2182 1.1336 0.0000 35262.8690 -52521.9044 308.9513 -87784.7734 -52328.3382 311.3604 -12354.6671 -179.2053 455658.7910 21.0488 21.9196 SMD 1513000 -20.2192 -8.61572 -8.14006 0 0 -111.996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1513000 -11417.4 441.63 -214.372 441.63 -11747.9 64.4261 -212.759 70.8092 -12868.9 GPRESSURE: 1513000 805.525 263.78 33.5758 422.548 384.204 -175.972 -189.761 -44.0895 -701.947 PRESSAVG: 1513000 623.393 171.255 -120.765 171.255 499.755 -154.366 -120.376 -154.823 -1069.44 GPRESSAVG: 1513000 628.866 179.77 -122.271 157.997 507.9 -171.144 -117.475 -154.475 -1065.11 TIMING: 1513000 CPU: 35200.5, 0.0233767/step Wall: 35200.5, 0.0233767/step, 29.1365 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1513000 6407.3210 12422.7270 5084.9561 229.6615 -113344.7541 1203.7841 0.4600 0.0000 35391.1975 -52604.6468 310.0757 -87995.8443 -52420.0590 310.7893 -12011.4149 162.5940 454821.1212 17.9023 23.8850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1513000 WRITING COORDINATES TO DCD FILE AT STEP 1513000 WRITING COORDINATES TO RESTART FILE AT STEP 1513000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1513000 FINISHED WRITING RESTART VELOCITIES SMD 1513100 -20.5525 -8.28015 -8.0871 0 0 -115.745 PRESSURE: 1513100 -11514.7 58.123 53.1999 58.123 -11990.5 -138.186 54.3273 -131.68 -13344.1 GPRESSURE: 1513100 740.124 41.7141 284.983 273.265 439.126 -226.963 166.931 -227.858 -1260.13 PRESSAVG: 1513100 657.78 51.4127 -33.6655 51.4127 416.661 -76.6377 -35.7079 -69.5262 -1091.16 GPRESSAVG: 1513100 656.283 58.0358 -27.7379 55.8101 414.088 -65.8524 -39.2811 -75.8743 -1088.23 ENERGY: 1513100 6494.2881 12335.8806 5105.8158 254.9802 -113093.8944 1138.6849 1.3643 0.0000 35126.6943 -52636.1863 307.7582 -87762.8806 -52454.0095 310.2324 -12283.1191 -26.9604 455256.2687 -5.5734 -5.9519 SMD 1513200 -20.5894 -8.85232 -7.86191 0 0 -131.46 PRESSURE: 1513200 -11679.1 142.685 -282.332 142.685 -11610.4 267.987 -286.726 268.344 -12865.1 GPRESSURE: 1513200 829.739 107.339 58.5472 -55.1824 940.16 -12.5198 -93.8292 -67.6024 -700.013 PRESSAVG: 1513200 641.403 105.692 -99.4208 105.692 517.464 -57.0571 -102.157 -53.9264 -1040.05 GPRESSAVG: 1513200 642.205 93.846 -93.7109 101.972 516.262 -54.1304 -110.087 -56.3994 -1048.79 ENERGY: 1513200 6427.1374 12409.6250 5095.9211 246.7677 -113404.7767 1392.1834 0.7389 0.0000 35184.5488 -52647.8544 308.2651 -87832.4032 -52461.1358 309.7510 -12051.5517 356.6288 454403.3347 39.6062 36.5584 SMD 1513300 -21.1547 -9.13865 -8.03964 0 0 -119.182 PRESSURE: 1513300 -11862.3 -29.5996 156.207 -29.5996 -12229.8 -44.1099 139.423 -49.8937 -14190.3 GPRESSURE: 1513300 185.998 -82.9837 276.581 -129.538 69.5535 -210.31 65.5955 -369.038 -1888.35 PRESSAVG: 1513300 561.227 84.3969 -72.5396 84.3969 429.462 -67.922 -81.9612 -72.0117 -1053.44 GPRESSAVG: 1513300 560.714 80.4285 -83.9768 86.4588 424.807 -74.234 -68.7787 -58.4777 -1048.52 ENERGY: 1513300 6506.6585 12306.4591 5049.4228 261.1710 -113069.8778 1016.8813 2.5525 0.0000 35147.7799 -52778.9528 307.9430 -87926.7327 -52597.9057 310.1318 -12760.8048 -544.2650 456626.7612 -20.9171 -20.9992 SMD 1513400 -21.0748 -9.07006 -7.98226 0 0 -123.238 PRESSURE: 1513400 -11638.9 403.756 223.651 403.756 -11565.7 106.108 208.73 101.816 -12810.8 GPRESSURE: 1513400 779.853 164.471 132.698 399.937 825.874 120.257 -21.8398 71.1158 -377.451 PRESSAVG: 1513400 674.198 115.118 -29.3976 115.118 503.03 -115.189 -48.7112 -119.532 -1159.01 GPRESSAVG: 1513400 672.682 125.155 -24.9937 117.264 506.931 -118.155 -52.8671 -129.373 -1168.47 ENERGY: 1513400 6379.9531 12259.0284 5124.5755 259.6428 -113559.9384 1376.4119 3.2015 0.0000 35469.3993 -52687.7257 310.7608 -88157.1250 -52496.3966 309.7868 -12005.1332 409.4250 455409.8556 6.0729 3.7136 SMD 1513500 -20.5143 -9.3919 -7.93612 0 0 -126.513 PRESSURE: 1513500 -11947.9 119.195 82.4377 119.195 -12290.7 -10.4131 72.602 -21.5881 -13555.7 GPRESSURE: 1513500 325.589 223.541 103.487 123.759 -367.666 -84.6935 7.73329 -17.7382 -1535.21 PRESSAVG: 1513500 618.119 172.734 14.056 172.734 513.793 -72.4412 3.36345 -75.9052 -1048.68 GPRESSAVG: 1513500 615.557 164.21 14.9337 173.553 513.877 -64.0936 -2.70543 -67.8946 -1051.62 ENERGY: 1513500 6531.7556 12277.0206 5087.4722 258.6885 -113190.1619 1114.4040 2.2990 0.0000 35386.0212 -52532.5008 310.0303 -87918.5221 -52347.4956 310.9587 -12598.0957 -525.7628 456108.7113 27.7452 25.9384 SMD 1513600 -20.2412 -9.23651 -8.30809 0 0 -100.738 PRESSURE: 1513600 -11373 108.752 274.463 108.752 -11352.1 -158.375 261.822 -164.771 -13087.9 GPRESSURE: 1513600 944.969 -16.1736 305.041 25.9016 462.383 -33.2802 264.66 -146.838 -1126.64 PRESSAVG: 1513600 632.428 88.6981 89.6734 88.6981 414.802 -51.5195 79.666 -63.211 -1184.91 GPRESSAVG: 1513600 633.49 97.9407 89.0235 92.7719 413.513 -52.6491 88.0715 -60.7324 -1175.4 ENERGY: 1513600 6321.8491 12377.4032 5101.2285 252.6230 -113152.7002 1083.9967 2.2886 0.0000 35565.4662 -52447.8448 311.6025 -88013.3111 -52257.3028 310.5564 -11937.6818 93.5708 455803.7393 -45.8931 -42.8001 SMD 1513700 -20.7982 -9.22559 -7.7393 0 0 -140.327 PRESSURE: 1513700 -11848.9 19.9387 188.864 19.9387 -11284.2 -92.8151 179.266 -96.1247 -13383.8 GPRESSURE: 1513700 579.573 76.8119 228.166 -127.731 732.237 69.7846 90.1499 10.2858 -1196.76 PRESSAVG: 1513700 576.713 87.0691 75.6462 87.0691 569.862 -193.48 64.9116 -200.229 -1111.52 GPRESSAVG: 1513700 576.19 85.0894 65.2564 73.0054 571.831 -192.344 60.0089 -198.087 -1112.83 ENERGY: 1513700 6426.6617 12427.5649 5109.5512 247.3759 -113543.8243 1372.8817 2.8397 0.0000 35427.0239 -52529.9254 310.3895 -87956.9493 -52350.0452 311.1330 -12172.3049 38.3499 455563.1662 11.6858 11.7290 SMD 1513800 -20.667 -8.919 -7.83232 0 0 -133.933 PRESSURE: 1513800 -11632 -71.1086 392.523 -71.1086 -11340.2 -600.532 389.438 -604.685 -13171.8 GPRESSURE: 1513800 478.354 5.37197 266.496 -297.195 455.597 -366.877 352.211 -279.551 -1345.96 PRESSAVG: 1513800 572.403 -2.93455 -0.834275 -2.93455 547.464 -201.589 -11.2457 -205.695 -1094.37 GPRESSAVG: 1513800 567.229 -4.12869 3.52484 7.30515 547.975 -202.706 -18.3761 -206.403 -1093.49 ENERGY: 1513800 6352.0386 12325.1142 5106.6160 256.8924 -113098.8717 1040.2658 2.9048 0.0000 35471.4312 -52543.6086 310.7786 -88015.0399 -52348.8247 310.8979 -12047.9868 -137.3346 456108.9748 8.5002 7.2381 SMD 1513900 -19.8233 -9.10932 -7.91771 0 0 -128.07 PRESSURE: 1513900 -11309.8 -91.8023 -21.3791 -91.8023 -11370 -344.217 -13.9443 -326.091 -12893.5 GPRESSURE: 1513900 847.014 -116.142 111.269 99.1788 764.39 -182.394 195.487 -196.848 -983.855 PRESSAVG: 1513900 609.21 88.0208 87.2389 88.0208 494.566 -320.256 90.5397 -314.706 -1123.86 GPRESSAVG: 1513900 609.544 80.8068 90.2278 86.6803 496.754 -315.039 100.875 -306.781 -1121.84 ENERGY: 1513900 6402.3755 12362.5249 5057.5661 252.7676 -113503.1885 1396.2351 2.8523 0.0000 35488.0203 -52540.8468 310.9240 -88028.8670 -52352.6458 310.6590 -11857.7574 209.1830 455491.3153 -6.6961 -5.1801 SMD 1514000 -19.3596 -8.82137 -7.79597 0 0 -136.598 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1514000 -11582.5 -35.3522 -295.762 -35.3522 -11438.9 -807.875 -283.119 -801.833 -13633.3 GPRESSURE: 1514000 499.571 106.922 -240.449 50.2909 444.841 -314.22 -189.761 -560.432 -1498 PRESSAVG: 1514000 629.22 64.3736 13.941 64.3736 703.618 -241.726 22.1361 -232.623 -1212.36 GPRESSAVG: 1514000 642.906 72.2912 17.6771 61.0023 694.309 -254.013 25.9884 -239.677 -1216.49 TIMING: 1514000 CPU: 35223.9, 0.0234002/step Wall: 35223.9, 0.0234002/step, 29.1592 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1514000 6402.1978 12552.1602 5038.9018 256.2645 -113240.5859 1102.6639 1.7888 0.0000 35198.4066 -52688.2024 308.3865 -87886.6090 -52497.7468 310.5538 -12218.2234 -184.5295 457865.7258 40.1588 40.2411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1514000 WRITING COORDINATES TO DCD FILE AT STEP 1514000 WRITING COORDINATES TO RESTART FILE AT STEP 1514000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1514000 FINISHED WRITING RESTART VELOCITIES SMD 1514100 -19.5403 -8.76455 -8.19818 0 0 -108.722 PRESSURE: 1514100 -10931.8 14.625 -416.521 14.625 -10831.3 -327.644 -403.842 -329.684 -12856 GPRESSURE: 1514100 974.054 -9.55973 -654.272 125.608 1278.38 -159.437 -244.136 -241.393 -920.517 PRESSAVG: 1514100 577.331 71.4114 -137.658 71.4114 547.8 -187.929 -123.988 -187.705 -1239.07 GPRESSAVG: 1514100 566.485 69.3885 -139.527 80.0225 553.676 -179.427 -129.792 -203.252 -1237.31 ENERGY: 1514100 6370.0219 12396.4035 5025.6229 244.6226 -113642.9467 1451.8773 2.0898 0.0000 35398.8824 -52753.4264 310.1430 -88152.3088 -52567.6929 310.5187 -11539.7095 443.9735 456184.7731 -37.9781 -39.0495 SMD 1514200 -19.8771 -8.01872 -8.84779 0 0 -63.6573 PRESSURE: 1514200 -12344.6 -211.454 -325.896 -211.454 -11650.3 -287.882 -310.05 -293.881 -13203.4 GPRESSURE: 1514200 99.7391 86.1129 -79.8305 -172.278 440.586 12.7057 -119.132 -96.1269 -1189.13 PRESSAVG: 1514200 560.069 107.389 5.48182 107.389 563.483 -252.003 20.8227 -254.351 -1127.02 GPRESSAVG: 1514200 564.248 106.576 7.16948 101.715 566.245 -248.561 13.6086 -243.696 -1127.59 ENERGY: 1514200 6465.5773 12327.2131 5104.3929 254.3989 -113114.7131 1077.0320 1.6113 0.0000 35185.1769 -52699.3107 308.2706 -87884.4876 -52515.5933 309.4879 -12399.4293 -216.2676 457354.6922 -1.1548 0.9679 SMD 1514300 -20.1761 -8.05917 -8.67621 0 0 -75.6482 PRESSURE: 1514300 -11596.7 393.541 -196.095 393.541 -11293.9 26.6364 -177.735 29.2349 -13555 GPRESSURE: 1514300 624.646 377.26 -82.7571 322.699 788.719 -3.94246 -131.214 65.0785 -1523.67 PRESSAVG: 1514300 457.272 92.9657 -143.528 92.9657 666.587 -221.438 -127.775 -222.66 -1123.53 GPRESSAVG: 1514300 457.578 98.7534 -148.438 95.1496 666.003 -221.235 -122.714 -226.206 -1126.31 ENERGY: 1514300 6502.0317 12258.1604 5121.4278 239.7574 -113310.7738 1314.4276 1.7274 0.0000 35270.0975 -52603.1440 309.0147 -87873.2415 -52421.6982 308.9396 -12148.5024 -36.7691 458283.6221 0.1092 -0.9082 SMD 1514400 -20.7682 -8.68996 -8.18308 0 0 -109.98 PRESSURE: 1514400 -11725.3 24.5148 -402.882 24.5148 -11206.4 85.5697 -397.373 83.8852 -13665.6 GPRESSURE: 1514400 652.562 35.8527 -296.342 54.1472 758.991 -179.962 -344.645 14.1835 -1273.85 PRESSAVG: 1514400 597.339 167.466 -139.726 167.466 614.659 -202.85 -129.039 -204.437 -1211.2 GPRESSAVG: 1514400 591.077 167.712 -139.171 163.972 602.698 -220.613 -122.915 -209.905 -1202.8 ENERGY: 1514400 6379.6881 12404.1333 5073.4431 252.5503 -113638.8596 1335.6354 1.1712 0.0000 35532.4668 -52659.7715 311.3134 -88192.2383 -52477.3155 310.3142 -12199.1288 45.8994 456585.2518 0.2655 -3.0075 SMD 1514500 -20.6148 -8.361 -7.99983 0 0 -122.781 PRESSURE: 1514500 -11529.1 277.227 -195.849 277.227 -11711 -354.771 -197.314 -358.971 -13304.1 GPRESSURE: 1514500 555.145 118.14 20.6285 177.726 313.376 -78.4329 -197.941 -166.583 -995.652 PRESSAVG: 1514500 662.154 88.5998 -169.7 88.5998 468.332 -189.343 -167.998 -195.012 -1164.3 GPRESSAVG: 1514500 658.488 79.0349 -163.981 97.8399 472.008 -178.888 -173.029 -189.821 -1166.27 ENERGY: 1514500 6421.0758 12410.9599 5090.0322 254.4089 -113435.2961 1268.6906 1.2050 0.0000 35252.3385 -52736.5852 308.8591 -87988.9237 -52555.8444 310.9398 -12181.3618 -42.3771 456425.1772 -11.2708 -11.9242 SMD 1514600 -21.6091 -7.76444 -8.36661 0 0 -97.3675 PRESSURE: 1514600 -11920.5 15.614 -290.374 15.614 -11762.7 -295.904 -287.372 -295.398 -13859.2 GPRESSURE: 1514600 301.757 -113.384 -238.44 104.921 139.237 -296.103 -127.718 -99.7749 -1650.14 PRESSAVG: 1514600 640.24 120.623 -109.365 120.623 571.533 -106.927 -107.772 -108.942 -1233.1 GPRESSAVG: 1514600 645.396 119.742 -110.945 124.702 575.668 -116.904 -105.715 -94.4529 -1237.04 ENERGY: 1514600 6461.3241 12288.8535 5112.2027 241.6909 -113254.1785 1148.4465 1.3130 0.0000 35249.4610 -52750.8868 308.8339 -88000.3478 -52563.1902 309.4177 -12514.1613 -403.0493 456609.4308 -7.1094 -5.3261 SMD 1514700 -21.9821 -7.31618 -8.98725 0 0 -54.3154 PRESSURE: 1514700 -11931.2 170.315 -439.756 170.315 -11262.7 -251.69 -439.488 -243.574 -13144.5 GPRESSURE: 1514700 534.914 121.674 -195.849 136.685 657.764 -172.763 -438.352 -102.951 -1182.57 PRESSAVG: 1514700 600.751 132.564 -111.14 132.564 622.335 -236.053 -112.634 -229.279 -1170.2 GPRESSAVG: 1514700 600.33 140.688 -106.12 119.438 620.492 -225.937 -105.975 -231.548 -1166.27 ENERGY: 1514700 6481.1989 12263.0280 5083.5614 261.3180 -113326.8249 1136.2717 2.5825 0.0000 35371.5953 -52727.2691 309.9039 -88098.8644 -52538.9860 310.2814 -12112.8114 3.3679 455921.5360 17.6296 18.1848 SMD 1514800 -21.8863 -7.12098 -9.80934 0 -0 2.73354 PRESSURE: 1514800 -10880.1 100.489 -107.739 100.489 -11428.5 -628.573 -110.292 -628.152 -13458.2 GPRESSURE: 1514800 935.215 149.088 160.424 118.54 584.938 -321.333 -32.1264 -392.842 -1110.82 PRESSAVG: 1514800 703.967 180.517 -66.9296 180.517 568.918 -190.157 -65.8547 -185.141 -1211.08 GPRESSAVG: 1514800 694.583 182.862 -73.9937 192.85 576.623 -190.566 -63.6709 -193.204 -1214.83 ENERGY: 1514800 6446.5031 12534.1792 5083.7704 233.9238 -113349.4072 1266.5385 1.8704 0.0000 35095.3382 -52687.2836 307.4835 -87782.6218 -52505.9993 310.0983 -11922.2870 136.4434 455533.7047 20.6031 18.7909 SMD 1514900 -22.5524 -6.42529 -10.4523 0 -0 47.3377 PRESSURE: 1514900 -11734.1 428.29 -316.644 428.29 -12109.2 27.9572 -328.583 36.9463 -13732.1 GPRESSURE: 1514900 506.755 14.0876 -90.0803 361.538 315.317 59.9531 -27.7363 166.482 -1289.05 PRESSAVG: 1514900 635.449 159.769 -69.2514 159.769 442.09 -183.112 -78.2733 -179.873 -1195.41 GPRESSAVG: 1514900 649.851 158.992 -57.7611 154.548 436.822 -182.233 -90.5641 -173.401 -1191.43 ENERGY: 1514900 6416.8406 12276.7950 5056.8786 266.4225 -113484.2786 1138.9372 2.8471 0.0000 35510.0729 -52815.4847 311.1172 -88325.5576 -52624.5735 309.7256 -12525.1252 -155.6584 455731.7394 -39.2906 -34.9179 SMD 1515000 -22.2187 -6.58996 -10.5879 0 -0 56.6905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1515000 -11634.9 18.7928 -369.279 18.7928 -11515.4 46.1199 -375.451 60.1585 -13305.7 GPRESSURE: 1515000 821.812 84.49 -206.546 -27.4358 829.281 -19.3921 -281.328 -73.1882 -998.47 PRESSAVG: 1515000 825.104 57.6015 -50.7811 57.6015 394.279 -169.03 -58.0299 -158.443 -1277.25 GPRESSAVG: 1515000 820.262 59.8858 -61.4306 47.5381 393.889 -167.123 -48.7389 -164.762 -1280.2 TIMING: 1515000 CPU: 35247.2, 0.0233585/step Wall: 35247.2, 0.0233585/step, 29.1008 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1515000 6439.4889 12379.7350 5057.4542 266.4396 -113579.0009 1418.7327 2.4859 0.0000 35267.2878 -52747.3768 308.9900 -88014.6646 -52554.9628 309.9062 -12152.0104 217.5410 455464.1119 -19.2889 -22.0150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1515000 WRITING COORDINATES TO DCD FILE AT STEP 1515000 WRITING COORDINATES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART VELOCITIES SMD 1515100 -22.5931 -6.96154 -11.0032 0 -0 85.4699 PRESSURE: 1515100 -11579.8 115.623 307.549 115.623 -11889.3 -80.7291 294.854 -75.7076 -13307.5 GPRESSURE: 1515100 607.7 64.1366 315.531 43.9051 238.953 -173.519 199.506 -40.0681 -992.435 PRESSAVG: 1515100 719.088 76.4454 -72.754 76.4454 533.479 -15.9338 -82.7618 -5.7599 -1323.36 GPRESSAVG: 1515100 718.79 74.6104 -69.1466 84.694 527.525 -8.01685 -93.0325 -8.96187 -1327.76 ENERGY: 1515100 6392.4417 12385.3887 5042.7641 269.4836 -113432.3151 1234.6285 1.4929 0.0000 35187.5201 -52918.5956 308.2912 -88106.1157 -52731.9485 309.9522 -12258.8514 -48.5938 456608.3015 -23.5963 -27.1475 SMD 1515200 -22.1382 -6.93268 -10.8474 0 -0 74.5805 PRESSURE: 1515200 -11169 -148.703 1.2007 -148.703 -11582.5 -203.734 -4.83411 -199.276 -13316.5 GPRESSURE: 1515200 760.117 110.37 190.164 47.5906 482.427 -87.6422 255.229 -126.014 -1095.07 PRESSAVG: 1515200 756.55 43.6469 -6.84184 43.6469 462.522 -93.7635 -13.9395 -88.3708 -1090.05 GPRESSAVG: 1515200 759.415 54.2307 -11.1917 42.1061 459.436 -94.3958 -15.5852 -90.5636 -1084.3 ENERGY: 1515200 6441.5547 12326.1335 5038.6955 263.0608 -113540.5009 1256.5643 0.7449 0.0000 35349.1842 -52864.5630 309.7076 -88213.7472 -52678.3941 309.2846 -12022.6676 49.1582 455288.6379 43.0088 44.8490 SMD 1515300 -22.0993 -6.72008 -10.8558 0 -0 75.0916 PRESSURE: 1515300 -11438.4 -171.777 -276.31 -171.777 -11634.7 -241.317 -281.01 -243.502 -13210.1 GPRESSURE: 1515300 728.197 -36.2723 -272.646 -53.2693 477.201 101.99 -281.774 -46.8014 -1329.47 PRESSAVG: 1515300 749.818 48.6857 -83.9649 48.6857 443.085 -17.7101 -89.709 -18.5152 -1160.15 GPRESSAVG: 1515300 745.113 32.0862 -77.58 53.353 437.834 -20.4392 -79.1309 -21.7878 -1163.72 ENERGY: 1515300 6462.6078 12263.6697 5119.8941 233.3123 -113427.7530 1144.3479 1.1856 0.0000 35399.9436 -52802.7919 310.1523 -88202.7355 -52611.3888 310.1021 -12094.4034 -41.3566 455554.7790 10.9163 6.4086 SMD 1515400 -22.3495 -6.98481 -10.1019 0 -0 22.6438 PRESSURE: 1515400 -12125.3 12.5961 -124.036 12.5961 -11249.9 -112.694 -113.618 -107.871 -13323.1 GPRESSURE: 1515400 300.554 -7.00469 -190.482 24.5438 487.466 -5.00914 -151.637 -51.4111 -1338.98 PRESSAVG: 1515400 672.812 -53.196 -34.2965 -53.196 516.829 -119.343 -32.421 -117.258 -1280.26 GPRESSAVG: 1515400 672.442 -52.603 -45.3104 -64.0575 527.103 -124.958 -30.5169 -105.493 -1276.74 ENERGY: 1515400 6450.9725 12259.9239 5060.5309 262.3060 -113345.0902 1246.3714 3.4218 0.0000 35255.1813 -52806.3822 308.8840 -88061.5636 -52615.6357 310.1470 -12232.7418 -183.6524 455152.3493 -30.2058 -25.7322 SMD 1515500 -22.5237 -7.36108 -9.48749 0 0 -20.115 PRESSURE: 1515500 -11520.7 30.6139 -13.7699 30.6139 -10987.4 -103.38 -10.9336 -96.2266 -13248.7 GPRESSURE: 1515500 778.397 159.534 83.7994 157.19 964.137 -168.176 141.276 -56.5441 -1153.94 PRESSAVG: 1515500 664.206 74.219 -9.61089 74.219 501.559 -64.0816 -1.13542 -58.1143 -1182.89 GPRESSAVG: 1515500 673.722 84.4304 10.6208 78.2272 510.55 -66.217 -15.4515 -62.6036 -1184.44 ENERGY: 1515500 6403.2071 12193.5570 5110.7510 246.4158 -113345.9909 1171.9044 3.9289 0.0000 35301.6757 -52914.5509 309.2913 -88216.2266 -52730.9035 308.4791 -11918.9419 196.1980 455468.6296 -5.7070 -0.0571 SMD 1515600 -22.221 -7.36674 -9.33429 0 0 -30.8288 PRESSURE: 1515600 -12065.7 -173.98 -94.0322 -173.98 -11975.4 -378.004 -90.7843 -381.025 -13552.2 GPRESSURE: 1515600 416.748 -212.968 -27.9887 -24.7455 283.866 41.8011 -14.8347 -76.8428 -1155.9 PRESSAVG: 1515600 643.2 -38.8345 -92.3091 -38.8345 369.529 -158.052 -87.9598 -154.685 -1098.53 GPRESSAVG: 1515600 639.442 -41.1751 -105.507 -35.3868 365.601 -164.542 -72.6294 -156.437 -1091.91 ENERGY: 1515600 6453.7998 12298.6203 5077.4621 245.6684 -113503.6216 1277.1453 2.0825 0.0000 35290.1282 -52858.7149 309.1902 -88148.8431 -52668.1190 309.8105 -12531.1088 -151.7615 455095.2510 -28.6012 -28.9571 SMD 1515700 -21.6606 -7.44412 -9.59429 0 0 -12.8337 PRESSURE: 1515700 -11498.2 -319.531 -474.875 -319.531 -11623.9 -342.387 -471.574 -347.625 -13405.7 GPRESSURE: 1515700 816.83 -93.0927 -265.962 -14.3402 741.843 -222.825 -242.102 -251.326 -1117.85 PRESSAVG: 1515700 707.56 -2.28434 -61.4406 -2.28434 486.002 -163.995 -60.0099 -168.111 -1194.37 GPRESSAVG: 1515700 702.55 -8.70222 -59.6103 1.0329 489.271 -154.282 -71.1887 -175.582 -1196.59 ENERGY: 1515700 6483.5755 12391.8995 5104.1011 248.1932 -113483.6483 1456.2868 2.6994 0.0000 34951.6781 -52845.2146 306.2249 -87796.8927 -52664.5244 310.4564 -12175.9271 146.9398 454542.6244 -0.2700 -1.5908 SMD 1515800 -21.6611 -7.6999 -9.71745 0 0 -4.34608 PRESSURE: 1515800 -11028.6 -406.468 -123.669 -406.468 -11674.1 84.9025 -117.958 75.2308 -13086.1 GPRESSURE: 1515800 1168.45 -164.402 -20.8776 -32.8554 666.205 -66.6379 -12.3307 18.7612 -917.358 PRESSAVG: 1515800 757.374 -21.2703 18.3398 -21.2703 436.72 -23.0382 21.0984 -33.1391 -1074.8 GPRESSAVG: 1515800 759.677 -14.443 12.0971 -31.9561 432.115 -25.8979 14.8488 -21.8061 -1083.63 ENERGY: 1515800 6399.2900 12357.9494 5057.9421 246.0246 -113410.8187 1171.8305 2.0080 0.0000 35411.8804 -52763.8937 310.2569 -88175.7741 -52576.4851 309.6832 -11929.5629 305.7667 455072.1058 39.7658 36.0530 SMD 1515900 -22.014 -7.6595 -9.65783 0 0 -8.55765 PRESSURE: 1515900 -11168.1 -253.302 -211.238 -253.302 -11848.8 -230.229 -209.234 -231.971 -13628.6 GPRESSURE: 1515900 815.023 -25.7062 -96.9249 135.215 459.956 -140.016 -18.2304 -60.3441 -1397.22 PRESSAVG: 1515900 808.587 -79.6225 -84.1261 -79.6225 397.548 -128.033 -80.0787 -133.513 -1278.51 GPRESSAVG: 1515900 810.685 -86.5797 -80.1975 -77.7149 394.401 -129.317 -62.7299 -137.927 -1279.21 ENERGY: 1515900 6448.7618 12245.9107 5101.1555 252.9004 -113441.6349 1188.5349 1.3650 0.0000 35400.0722 -52802.9343 310.1534 -88203.0065 -52618.7976 310.6133 -12215.1649 -40.7487 456212.3811 -24.1257 -24.7080 SMD 1516000 -22.4304 -7.57894 -9.54462 0 0 -16.4932 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1516000 -12122.7 66.8841 -122.905 66.8841 -11992.8 113.533 -123.941 109.837 -13622.5 GPRESSURE: 1516000 160.813 106.365 -65.0643 -50.533 243.929 -21.0094 -135.438 -12.951 -1350.06 PRESSAVG: 1516000 805.268 -17.843 -45.2535 -17.843 365.951 -9.93408 -44.887 -12.519 -1145.78 GPRESSAVG: 1516000 805.999 -10.6992 -46.1129 -16.2772 372.623 -14.7345 -47.9513 -8.39577 -1144.23 TIMING: 1516000 CPU: 35270.5, 0.023245/step Wall: 35270.5, 0.023245/step, 28.953 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1516000 6429.3076 12272.6603 5084.6850 259.8562 -113428.7439 1088.2906 0.8560 0.0000 35381.5207 -52911.5675 309.9909 -88293.0882 -52720.0604 309.9488 -12579.3118 -315.1053 455861.4958 8.4806 11.4635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1516000 WRITING COORDINATES TO DCD FILE AT STEP 1516000 WRITING COORDINATES TO RESTART FILE AT STEP 1516000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1516000 FINISHED WRITING RESTART VELOCITIES SMD 1516100 -22.7951 -7.41215 -9.54955 0 0 -16.22 PRESSURE: 1516100 -11080.7 1.19642 -196.859 1.19642 -11887.9 157.582 -206.119 148.709 -13059.1 GPRESSURE: 1516100 802.405 120.867 -70.0841 -48.1424 384.828 45.8192 98.4516 247.704 -993.489 PRESSAVG: 1516100 712.719 -44.9892 -126.471 -44.9892 394.888 21.593 -132.043 15.9548 -1110.65 GPRESSAVG: 1516100 711.859 -53.3692 -126.949 -38.6006 385.777 23.7013 -132.501 27.2532 -1117.22 ENERGY: 1516100 6557.1012 12369.6970 5092.2465 247.7858 -113696.8281 1362.0214 2.2831 0.0000 35186.5095 -52879.1834 308.2823 -88065.6930 -52693.5323 309.5136 -12009.2374 64.5812 454745.9286 -1.0131 -6.5297 SMD 1516200 -22.6906 -7.47248 -9.75129 0 0 -2.27281 PRESSURE: 1516200 -10699.4 -158.677 -128.451 -158.677 -11110.3 270.52 -123.637 262.159 -13218.1 GPRESSURE: 1516200 1245.18 -36.5343 -38.3104 -90.4689 945.228 92.8173 -127.184 46.7773 -902.66 PRESSAVG: 1516200 772.229 -57.4531 -51.9615 -57.4531 448.134 48.8373 -53.7906 39.0165 -1189.1 GPRESSAVG: 1516200 770.892 -50.596 -52.6666 -64.6525 456.693 52.0903 -59.7642 28.1587 -1184.08 ENERGY: 1516200 6363.0176 12213.2148 5051.4246 261.7904 -113478.9325 1385.0816 1.1198 0.0000 35345.5076 -52857.7761 309.6754 -88203.2837 -52662.4861 309.0898 -11675.9233 429.2505 455054.5237 10.4206 14.5029 LDB: ============= START OF LOAD BALANCING ============== 35319.6 LDB: ============== END OF LOAD BALANCING =============== 35319.6 SMD 1516300 -22.3464 -7.64757 -9.94844 0 -0 11.3557 PRESSURE: 1516300 -10810.3 -235.157 198.222 -235.157 -11586 194.846 200.143 188.691 -13266.5 GPRESSURE: 1516300 1054.9 113.06 80.66 -22.1992 512.361 110.852 108.303 123.987 -1174.77 PRESSAVG: 1516300 795.139 -30.0418 -57.4403 -30.0418 403.794 58.5175 -54.1152 51.1607 -1295.57 GPRESSAVG: 1516300 797.167 -48.1072 -54.6599 -26.5862 407.336 48.8716 -52.0842 46.6524 -1293.62 ENERGY: 1516300 6388.5770 12266.0003 5110.3931 253.7539 -113446.1599 1313.7985 0.5522 0.0000 35372.8502 -52740.2347 309.9149 -88113.0849 -52548.3784 309.1730 -11887.6114 130.8306 455787.9076 -32.2128 -29.7045 LDB: ============= START OF LOAD BALANCING ============== 35321.9 LDB: TIME 35321.9 LOAD: AVG 1.5463 MAX 1.59584 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26287 LDB: TIME 35321.9 LOAD: AVG 1.5463 MAX 1.59584 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26287 LDB: ============== END OF LOAD BALANCING =============== 35321.9 SMD 1516400 -22.322 -7.58907 -10.179 0 -0 27.3063 PRESSURE: 1516400 -11332.1 -408.77 -332.313 -408.77 -11584.8 -239.376 -332.407 -236.81 -12943.2 GPRESSURE: 1516400 607.867 -171.256 -192.172 -57.2055 711.214 -43.4023 -135.056 44.5057 -943.505 PRESSAVG: 1516400 763.796 -19.0899 -109.429 -19.0899 511.414 57.9673 -109.83 55.4861 -1154.52 GPRESSAVG: 1516400 761.888 -4.4278 -106.002 -20.168 508.783 70.633 -114.674 62.4285 -1152.78 ENERGY: 1516400 6465.8894 12305.8557 5061.0727 245.3308 -113248.3105 1211.8521 0.6945 0.0000 35256.9629 -52700.6524 308.8996 -87957.6153 -52519.7772 309.4437 -11953.3642 125.1917 456459.7963 40.2301 39.2971 SMD 1516500 -21.8903 -7.26983 -9.97898 0 -0 13.3384 PRESSURE: 1516500 -11688.8 -76.3211 -279.897 -76.3211 -12351.8 54.7521 -260.939 54.4941 -14341.3 GPRESSURE: 1516500 405.36 35.4695 -25.3547 -61.4178 252.368 -52.7602 -100.552 -1.75006 -1886.06 PRESSAVG: 1516500 691.24 -75.2909 -42.2382 -75.2909 522.626 -11.8244 -34.3457 -10.5565 -1218.91 GPRESSAVG: 1516500 694.606 -72.5151 -47.1644 -72.2793 525.556 -15.029 -24.0839 -19.1105 -1216.97 ENERGY: 1516500 6500.4170 12325.6060 5066.4286 257.4735 -113511.3694 1294.7954 1.3390 0.0000 35399.8946 -52665.4154 310.1519 -88065.3099 -52476.1335 310.0106 -12793.9543 -409.4437 456771.2719 -1.6798 1.0624 SMD 1516600 -21.8086 -7.58823 -9.78169 0 0 -0.438419 PRESSURE: 1516600 -11732.5 104.391 -164.266 104.391 -11312.9 23.8215 -144.787 17.5762 -13598.2 GPRESSURE: 1516600 666.598 56.9109 -3.5621 154.003 910.724 -9.26965 -96.7671 -42.6965 -1207.64 PRESSAVG: 1516600 579.769 -28.7595 -90.1403 -28.7595 577.803 5.96107 -73.17 1.81064 -1234.86 GPRESSAVG: 1516600 577.855 -33.9615 -92.0244 -32.6718 568.779 14.8268 -74.1175 -3.29494 -1233.17 ENERGY: 1516600 6472.4122 12384.4431 5071.5682 255.7070 -113582.3308 1472.0386 1.0847 0.0000 35113.1642 -52811.9127 307.6397 -87925.0769 -52623.0616 310.1505 -12214.5353 123.2270 455787.0615 -25.7632 -28.8446 SMD 1516700 -22.3984 -7.43831 -9.76751 0 0 -1.4928 PRESSURE: 1516700 -11393.8 -33.0926 -261.264 -33.0926 -11985.1 -189.83 -240.348 -191.21 -13474.3 GPRESSURE: 1516700 753.535 95.4741 -152.124 -58.557 346.557 -224.241 27.0036 89.5732 -1198.44 PRESSAVG: 1516700 749.167 106.498 -46.4067 106.498 525.217 -82.2697 -24.9008 -85.1337 -1207.29 GPRESSAVG: 1516700 744.355 101.843 -48.2801 120.484 527.381 -86.9351 -31.9247 -86.8474 -1211.67 ENERGY: 1516700 6508.2870 12225.4562 5087.5629 257.0954 -113480.2930 1221.4071 1.9080 0.0000 35361.6718 -52816.9046 309.8170 -88178.5764 -52628.7594 309.5367 -12284.4172 -32.7828 456001.1112 22.3636 20.0224 SMD 1516800 -22.1346 -7.35797 -10.2932 0 -0 34.961 PRESSURE: 1516800 -11333.5 44.4838 -221.456 44.4838 -11761.9 111.059 -208.217 101.511 -13860.3 GPRESSURE: 1516800 783.711 257.98 49.5075 92.7022 305.923 161.23 59.6627 -11.605 -1390.57 PRESSAVG: 1516800 714.376 76.5275 1.04217 76.5275 453.224 -95.7891 20.2145 -99.71 -1237.08 GPRESSAVG: 1516800 710.55 74.5728 2.4043 59.6473 458.009 -102.759 31.4177 -83.6037 -1232.63 ENERGY: 1516800 6462.5927 12338.3889 5025.8645 254.2721 -113553.5724 1404.0169 2.1337 0.0000 35191.2669 -52875.0367 308.3240 -88066.3036 -52689.9311 309.5136 -12318.5727 -100.3134 455541.0293 -23.1612 -21.3566 SMD 1516900 -21.5278 -7.25079 -10.5351 0 -0 51.6996 PRESSURE: 1516900 -11576.6 -58.7138 -462.339 -58.7138 -11924.3 -51.1875 -463.233 -54.2302 -13220 GPRESSURE: 1516900 742.56 -23.8013 -150.213 89.0006 288.36 -101.12 -305.261 48.5869 -973.538 PRESSAVG: 1516900 707.699 64.5707 -128.41 64.5707 565.015 -148.961 -123.912 -151.936 -1203.5 GPRESSAVG: 1516900 713.817 65.9542 -131.584 68.6232 562.923 -141.127 -128.557 -158.299 -1210.23 ENERGY: 1516900 6529.2126 12201.0532 5009.7771 248.8040 -113430.4556 1177.0897 2.8008 0.0000 35403.5267 -52858.1915 310.1837 -88261.7182 -52664.4231 309.9969 -12240.2862 19.1274 456494.2332 23.0723 22.1687 SMD 1517000 -21.9019 -7.29992 -10.5589 0 -0 53.2862 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1517000 -11643.3 -160.264 2.23574 -160.264 -12026.6 -267.31 -5.47227 -266.355 -13180.7 GPRESSURE: 1517000 606.153 11.1101 39.6127 33.7662 832.832 24.6895 113.318 9.82429 -894 PRESSAVG: 1517000 645.744 39.2869 -32.2452 39.2869 474.334 -130.277 -40.9566 -133.722 -1147.71 GPRESSAVG: 1517000 650.996 45.954 -31.3879 46.3286 474.739 -135.708 -43.2694 -131.022 -1152.11 TIMING: 1517000 CPU: 35293.8, 0.0233429/step Wall: 35293.8, 0.0233429/step, 29.0684 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1517000 6491.7929 12382.9480 5082.3827 262.0924 -113753.0648 1480.6188 2.5786 0.0000 35167.8042 -52882.8472 308.1184 -88050.6514 -52693.7879 309.2407 -12283.5312 181.6618 454854.9589 -9.2111 -8.7930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1517000 WRITING COORDINATES TO DCD FILE AT STEP 1517000 WRITING COORDINATES TO RESTART FILE AT STEP 1517000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1517000 FINISHED WRITING RESTART VELOCITIES SMD 1517100 -22.1815 -7.26546 -10.1657 0 -0 25.8975 PRESSURE: 1517100 -11727.9 59.4956 -20.4558 59.4956 -11640.1 -401.156 -16.8423 -392.656 -13331.4 GPRESSURE: 1517100 675.506 111.542 -101.596 152.294 762.496 -217.335 138.547 -184.465 -865.668 PRESSAVG: 1517100 652.651 117.764 43.1374 117.764 530.487 -68.1187 44.1494 -61.9798 -1112.94 GPRESSAVG: 1517100 657.211 126.996 41.759 112.501 529.153 -58.4176 39.7089 -68.9424 -1112 ENERGY: 1517100 6529.8042 12264.9464 5098.8922 261.7578 -113666.9946 1423.7391 1.9005 0.0000 35308.0864 -52777.8681 309.3475 -88085.9545 -52590.9781 310.9594 -12233.1254 190.7776 455300.0035 23.4000 24.7884 SMD 1517200 -22.4663 -7.44381 -10.1873 0 -0 27.3264 PRESSURE: 1517200 -11144.2 285.495 141.275 285.495 -11360 -147.738 142.326 -140.94 -13104.6 GPRESSURE: 1517200 1096.58 420.767 184.263 449.6 794.281 6.07508 72.1595 -44.5604 -862.05 PRESSAVG: 1517200 638.793 148.653 40.3306 148.653 515.658 -59.4145 42.9677 -52.5083 -1106.87 GPRESSAVG: 1517200 633.726 135.736 53.3847 144.015 510.108 -64.2554 32.9699 -45.8098 -1113.3 ENERGY: 1517200 6510.6913 12208.3385 5117.1687 249.7126 -113570.4958 1487.7924 2.2654 0.0000 35226.1270 -52768.3999 308.6294 -87994.5269 -52578.1359 310.1471 -11869.6253 342.9372 455945.7616 15.8590 10.1796 SMD 1517300 -22.0711 -7.30821 -10.2394 0 -0 30.8754 PRESSURE: 1517300 -11292.2 -148.176 -106.15 -148.176 -12038.8 -162.393 -110.541 -162.387 -13224.2 GPRESSURE: 1517300 578.689 -65.4626 -12.6151 106.717 194.622 -116.981 31.8266 -130.743 -1157.6 PRESSAVG: 1517300 638.93 77.9835 5.97534 77.9835 497.448 -29.2253 4.64649 -25.2157 -1179.22 GPRESSAVG: 1517300 627.022 76.7433 -3.29482 86.5678 490.062 -27.652 12.5068 -12.6813 -1164.67 ENERGY: 1517300 6396.5444 12320.5698 5045.8906 259.4470 -113436.1585 1219.5795 1.2305 0.0000 35459.5312 -52733.3654 310.6744 -88192.8966 -52539.0712 310.8206 -12185.1005 -128.0973 455691.4675 -14.2817 -15.8618 SMD 1517400 -22.4582 -7.47178 -10.2593 0 -0 32.1897 PRESSURE: 1517400 -11686.6 270.842 17.2026 270.842 -11652.9 96.348 8.86125 97.2686 -13544.6 GPRESSURE: 1517400 508.687 255.249 -27.5191 373.192 357.915 17.7117 -105.519 43.2532 -1490.06 PRESSAVG: 1517400 666.679 165.876 -64.095 165.876 549.436 145.838 -69.0174 144.298 -1233.84 GPRESSAVG: 1517400 670.88 158.388 -61.9684 160.65 560.718 134.587 -62.0408 126.377 -1239.41 ENERGY: 1517400 6497.5078 12306.1817 5039.6878 255.0076 -113456.6967 1296.3191 2.3660 0.0000 35388.8582 -52670.7685 310.0552 -88059.6267 -52480.7540 310.6188 -12294.7364 -207.8203 454859.7158 -5.9087 -2.6035 SMD 1517500 -22.9248 -7.31918 -9.99503 0 -0 13.7588 PRESSURE: 1517500 -11320.1 120.809 -337.972 120.809 -11305.4 -263.445 -339.159 -255.151 -12949.2 GPRESSURE: 1517500 649.261 98.1065 -50.8053 15.5439 499.855 -185.602 33.6727 -246.4 -1058.36 PRESSAVG: 1517500 644.378 101.007 -18.5275 101.007 492.842 15.4692 -25.892 19.9562 -1120.68 GPRESSAVG: 1517500 639.741 109.109 -11.5257 92.1561 495.227 17.7049 -41.4194 30.3974 -1122.65 ENERGY: 1517500 6481.3980 12230.3172 5014.3427 239.8289 -113275.8326 1254.2735 1.3930 0.0000 35396.0236 -52658.2556 310.1179 -88054.2792 -52468.4123 310.5727 -11858.2721 30.2526 456482.8386 5.5142 4.1049 SMD 1517600 -22.8034 -7.51959 -9.77971 0 0 -1.27045 PRESSURE: 1517600 -11727.7 370.167 94.3312 370.167 -11471.4 -219.392 101.363 -220.777 -13056 GPRESSURE: 1517600 689.778 134.931 44.9595 253.024 524.055 -92.0269 57.2483 -167.417 -950.223 PRESSAVG: 1517600 554.09 75.1195 6.37809 75.1195 647.132 -35.8733 10.8154 -33.122 -1175.27 GPRESSAVG: 1517600 562.189 82.2834 -14.5637 83.1837 647.163 -26.8085 21.0525 -32.6391 -1168.96 ENERGY: 1517600 6495.9532 12361.0571 5049.1181 241.7812 -113437.8782 1406.7099 1.6746 0.0000 35270.9094 -52610.6747 309.0218 -87881.5841 -52423.1308 309.9999 -12085.0737 87.8701 456688.7284 8.6522 13.4634 SMD 1517700 -22.0952 -7.68847 -9.19821 0 0 -41.7421 PRESSURE: 1517700 -11570 400.636 587.456 400.636 -11351.3 48.3574 596.651 44.7086 -13285.7 GPRESSURE: 1517700 939.345 332.577 474.406 296.289 850.236 40.2488 381.383 -93.2345 -1027.43 PRESSAVG: 1517700 549.413 112.58 85.3705 112.58 479.446 -37.5357 94.5169 -39.6493 -1097.59 GPRESSAVG: 1517700 561.337 113.666 95.0272 115.189 480.318 -42.7958 92.4201 -45.8035 -1098.78 ENERGY: 1517700 6493.2237 12176.0450 5057.5827 258.2542 -113535.7218 1442.5220 3.1766 0.0000 35413.7445 -52691.1731 310.2732 -88104.9176 -52497.8297 310.0345 -12069.0004 254.0500 456122.8436 -22.9109 -19.0400 SMD 1517800 -21.8825 -7.83937 -8.91085 0 0 -61.7771 PRESSURE: 1517800 -12479 -25.488 118.743 -25.488 -11499.5 -112.127 131.855 -110.738 -13305.2 GPRESSURE: 1517800 114.046 -101.346 16.8849 83.6134 473.777 -163.748 0.0582332 -273.504 -1433.74 PRESSAVG: 1517800 588.668 116.238 103.913 116.238 628.4 -35.7202 117.283 -36.234 -1161.48 GPRESSAVG: 1517800 584.206 114.461 111.213 107.757 622.016 -32.8224 116.535 -39.7134 -1172.31 ENERGY: 1517800 6499.5145 12328.2729 5021.5844 251.3356 -113453.6892 1295.3040 2.3667 0.0000 35328.6426 -52726.6685 309.5276 -88055.3111 -52535.5903 310.4320 -12427.8914 -281.9714 457552.1083 18.5291 11.3042 SMD 1517900 -22.0193 -8.10218 -8.75225 0 0 -72.8658 PRESSURE: 1517900 -11720.3 149.182 343.028 149.182 -11468.6 -318.725 364.734 -319.808 -13446.3 GPRESSURE: 1517900 672.025 -122.653 370.586 -54.9844 867.815 -415.64 122.07 -306.576 -1239.64 PRESSAVG: 1517900 626.387 151.615 132.936 151.615 509.445 -92.2377 149.355 -91.9328 -1113.61 GPRESSAVG: 1517900 620.049 152.39 130.297 154.749 514.029 -89.0447 160.951 -89.2933 -1110.98 ENERGY: 1517900 6409.6901 12316.1548 5098.5406 236.9345 -113347.0604 1194.1907 2.8975 0.0000 35289.3525 -52799.2995 309.1834 -88088.6520 -52604.4268 309.7935 -12211.7362 100.0655 456272.5698 7.4081 7.7002 SMD 1518000 -21.9353 -8.02936 -8.88267 0 0 -63.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1518000 -12080.5 350.101 -126.08 350.101 -11993.3 74.2016 -110.248 64.547 -14027.7 GPRESSURE: 1518000 422.79 265.354 -112.324 291.701 43.8143 -162.574 -161.103 11.0508 -1822.25 PRESSAVG: 1518000 539.878 32.4565 32.0077 32.4565 630.399 -44.489 52.3327 -49.3961 -1171.02 GPRESSAVG: 1518000 543.226 39.7679 28.5911 45.3517 617.423 -48.1782 47.4039 -41.9339 -1160.39 TIMING: 1518000 CPU: 35317.1, 0.0232389/step Wall: 35317.1, 0.0232389/step, 28.9324 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1518000 6512.2301 12387.3908 5020.5383 242.4597 -113525.7211 1052.4902 2.0732 0.0000 35399.6549 -52908.8839 310.1498 -88308.5388 -52720.5925 309.7835 -12700.5047 -451.8812 456220.4725 -0.2482 0.0860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1518000 WRITING COORDINATES TO DCD FILE AT STEP 1518000 WRITING COORDINATES TO RESTART FILE AT STEP 1518000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1518000 FINISHED WRITING RESTART VELOCITIES SMD 1518100 -22.0434 -7.75099 -9.81799 0 -0 1.04156 PRESSURE: 1518100 -11311.7 55.1544 54.2553 55.1544 -11686.3 -137.37 59.8042 -146.375 -12927.4 GPRESSURE: 1518100 1175.6 -96.2256 119.652 12.4885 653.629 -97.1868 21.235 17.1501 -792.911 PRESSAVG: 1518100 634.848 102.085 53.3894 102.085 406.917 -66.5661 62.7681 -76.5988 -1048.48 GPRESSAVG: 1518100 629.755 88.6669 57.3785 101.948 408.877 -62.8033 65.6024 -72.4397 -1052.89 ENERGY: 1518100 6361.8815 12328.2526 5098.5622 254.3796 -113591.7422 1252.5724 1.4856 0.0000 35326.3109 -52968.2974 309.5072 -88294.6084 -52774.1818 309.2376 -11975.1145 345.4379 455153.9118 -2.2384 -4.7538 SMD 1518200 -22.0954 -7.65675 -10.8382 0 -0 71.8586 PRESSURE: 1518200 -11515.7 -3.31842 0.918502 -3.31842 -12397.1 -82.2216 11.2325 -84.6575 -13391.6 GPRESSURE: 1518200 707.854 -40.9859 184.378 -76.1275 -1.59846 123.517 287.141 98.3128 -1290.52 PRESSAVG: 1518200 623.214 117.815 19.8459 117.815 484.639 -15.7499 23.8842 -24.3139 -1116.68 GPRESSAVG: 1518200 631.843 112.648 22.3062 113.967 494.462 -17.089 25.8224 -32.0724 -1122.86 ENERGY: 1518200 6498.7915 12322.6195 5056.9503 265.9319 -113232.0305 835.7545 0.8969 0.0000 35266.7905 -52984.2953 308.9857 -88251.0858 -52801.9525 310.3312 -12434.7799 -194.7533 455828.5991 -2.9439 1.1469 SMD 1518300 -21.7916 -7.43745 -10.8279 0 -0 71.0681 PRESSURE: 1518300 -12270.4 79.3049 120.472 79.3049 -12095.3 46.3529 136.055 47.6799 -13706.5 GPRESSURE: 1518300 110.04 75.9766 -64.5043 282.801 33.0187 76.0597 285.753 138.44 -1457.81 PRESSAVG: 1518300 627.313 195.403 69.5891 195.403 475.451 36.9879 78.8142 38.1035 -1049.17 GPRESSAVG: 1518300 623.474 211.194 66.5382 189.313 479.02 33.1929 67.9223 35.819 -1047.01 ENERGY: 1518300 6491.4080 12331.9582 5049.7891 241.1122 -113424.3815 932.7016 1.5168 0.0000 35329.1299 -53046.7659 309.5319 -88375.8958 -52859.6069 310.0963 -12690.7401 -438.2490 455723.5322 17.8646 18.4959 SMD 1518400 -21.5253 -7.41661 -10.3673 0 -0 39.0009 PRESSURE: 1518400 -11462.6 14.1517 -16.1257 14.1517 -11896.4 -244.447 -14.293 -241.181 -13056.2 GPRESSURE: 1518400 665.014 -69.1792 -145.925 100.304 530.116 -255.017 75.5671 -259.666 -910.937 PRESSAVG: 1518400 710.073 96.769 125.75 96.769 432.061 -51.6649 134.769 -50.2924 -1051.77 GPRESSAVG: 1518400 703.872 71.9246 120.035 102.253 421.091 -42.0915 144.565 -44.2463 -1051.83 ENERGY: 1518400 6626.3976 12237.1272 5084.6985 240.6434 -113831.0411 1303.8231 0.7253 0.0000 35225.1375 -53112.4884 308.6207 -88337.6259 -52936.1245 309.6831 -12138.4377 94.7310 454492.1060 30.1200 24.3766 SMD 1518500 -21.954 -7.18305 -10.0011 0 -0 13.4861 PRESSURE: 1518500 -11093.1 -141.168 -243.244 -141.168 -11802.2 56.3885 -234.05 57.0633 -13125.3 GPRESSURE: 1518500 1200.54 -224.061 -104.705 -224.5 441.974 95.6843 -297.164 -31.0457 -710.773 PRESSAVG: 1518500 678.968 44.3888 -1.21932 44.3888 438.701 -65.7889 4.01122 -64.8335 -1211.14 GPRESSAVG: 1518500 679.083 56.4297 9.78737 40.4653 442.821 -71.8799 -3.8709 -63.5832 -1199.8 ENERGY: 1518500 6376.5386 12272.5433 5028.1199 264.1028 -113668.0142 1159.2031 0.9548 0.0000 35434.2981 -53132.2537 310.4533 -88566.5518 -52938.5997 309.3730 -12006.8635 310.5797 455040.8242 -31.1571 -25.9655 SMD 1518600 -22.5315 -7.3856 -9.81573 0 -0 0.537084 PRESSURE: 1518600 -11723.7 -342.688 73.442 -342.688 -11617.9 -91.2983 73.8334 -100.195 -13364.5 GPRESSURE: 1518600 555.26 -271.296 3.81393 -402.525 678.298 104.604 -91.7092 -87.9351 -1068.81 PRESSAVG: 1518600 726.562 14.1523 -35.6497 14.1523 480.317 12.264 -33.0096 8.01308 -1113.3 GPRESSAVG: 1518600 731.033 23.8017 -46.3686 10.298 477.835 20.6049 -29.623 -9.90559 -1120.88 ENERGY: 1518600 6509.7688 12161.3202 5057.5430 264.7902 -113783.5328 1433.9232 0.7933 0.0000 35186.9135 -53168.4805 308.2859 -88355.3940 -52981.6299 309.0502 -12235.3342 54.9159 454123.8347 31.1944 29.3307 SMD 1518700 -22.4345 -7.23169 -9.66333 0 0 -10.1209 PRESSURE: 1518700 -11784.4 -152.573 -124.477 -152.573 -12310.1 -76.3858 -113.227 -72.366 -14023.3 GPRESSURE: 1518700 293.265 -121.017 -72.52 -99.1734 22.3409 -176.811 -74.7088 104.035 -1617.4 PRESSAVG: 1518700 681.032 -65.5886 88.5926 -65.5886 553.018 17.8702 97.0198 14.7848 -1259.96 GPRESSAVG: 1518700 687.606 -70.8356 95.2033 -54.7256 548.082 6.5318 96.862 20.0414 -1266.86 ENERGY: 1518700 6448.0002 12281.9040 5094.4311 251.0040 -113560.7364 1109.9087 0.9916 0.0000 35214.3954 -53160.1014 308.5266 -88374.4969 -52972.4989 308.7362 -12705.9359 -433.9322 454899.1733 -8.6376 -10.3912 SMD 1518800 -21.9992 -7.42053 -9.92479 0 -0 7.97549 PRESSURE: 1518800 -12061.1 263.765 274.516 263.765 -11149.9 142.65 275.111 148.794 -13448.9 GPRESSURE: 1518800 748 2.05919 80.9798 11.2388 1070.18 132.84 179.242 99.039 -1054.15 PRESSAVG: 1518800 625.396 109.734 -63.464 109.734 614.507 78.6312 -58.6283 84.4133 -1169.11 GPRESSAVG: 1518800 623.758 101.355 -66.5858 99.7433 617.362 83.0871 -65.9558 90.5346 -1161.5 ENERGY: 1518800 6368.2144 12361.3065 5030.5921 252.0562 -114000.1292 1523.1499 1.5028 0.0000 35265.5294 -53197.7778 308.9746 -88463.3072 -53011.4459 309.2857 -12219.9649 254.6771 454517.5796 23.5987 26.5394 SMD 1518900 -21.9765 -7.48567 -10.1832 0 -0 25.8605 PRESSURE: 1518900 -11788.1 211.245 181.057 211.245 -12136.1 -95.6465 188.114 -95.3953 -13614.8 GPRESSURE: 1518900 438.717 12.0564 237.093 51.5201 145.055 -24.4598 105.461 171.452 -1481.15 PRESSAVG: 1518900 727.63 81.5511 -30.1862 81.5511 568.17 49.2348 -29.5883 55.5361 -1263.67 GPRESSAVG: 1518900 720.866 85.0607 -28.46 87.8347 565.463 43.4195 -25.8777 61.4722 -1265.45 ENERGY: 1518900 6447.6063 12302.6242 5028.2094 252.5459 -113683.8339 1107.5785 2.7974 0.0000 35398.9318 -53143.5405 310.1434 -88542.4723 -52950.4990 309.7788 -12513.0194 -299.1252 454975.2164 10.7091 6.9599 SMD 1519000 -22.4288 -7.68418 -10.4655 0 -0 45.4073 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1519000 -11328.9 114.334 -134.599 114.334 -11189.8 137.827 -134.167 141.063 -12925.2 GPRESSURE: 1519000 998.705 -41.387 -10.0247 17.0245 969.623 78.2341 -96.4609 170.291 -1043.63 PRESSAVG: 1519000 627.957 173.745 33.3995 173.745 598.468 21.3406 38.6485 20.9831 -1264.89 GPRESSAVG: 1519000 624.663 172.505 35.4058 162.763 600.08 30.002 31.5624 8.39621 -1267.29 TIMING: 1519000 CPU: 35340.5, 0.0234811/step Wall: 35340.5, 0.0234811/step, 29.2275 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1519000 6386.1455 12257.5300 5100.1555 247.3551 -113887.7482 1439.9357 1.5037 0.0000 35289.3664 -53165.7564 309.1835 -88455.1228 -52977.3341 309.2524 -11814.6430 308.2329 453843.8848 -12.8206 -14.1812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1519000 WRITING COORDINATES TO DCD FILE AT STEP 1519000 WRITING COORDINATES TO RESTART FILE AT STEP 1519000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1519000 FINISHED WRITING RESTART VELOCITIES SMD 1519100 -23.1172 -7.95633 -10.49 0 -0 47.0392 PRESSURE: 1519100 -11437.3 585.693 -202.719 585.693 -11898.6 -13.5212 -205.369 -11.5782 -13555.7 GPRESSURE: 1519100 764.972 286.78 86.9761 285.628 92.3008 -29.8569 -97.3991 -148.139 -1502.75 PRESSAVG: 1519100 703.676 126.121 -26.8435 126.121 440.086 5.99324 -25.7267 9.0794 -1186.73 GPRESSAVG: 1519100 713.005 126.267 -27.4282 137.743 447.149 -2.04948 -21.2228 9.68834 -1188.12 ENERGY: 1519100 6411.3188 12198.5302 5134.3306 253.9662 -113736.3317 1227.4673 1.3704 0.0000 35287.5502 -53221.7981 309.1676 -88509.3483 -53036.3990 309.0041 -12297.2023 -215.1588 454750.9349 -14.3224 -9.3219 SMD 1519200 -23.5477 -7.8274 -10.3665 0 -0 38.3863 PRESSURE: 1519200 -11538.5 97.2227 -130.489 97.2227 -11468.7 -34.9961 -135.295 -27.8128 -13064.8 GPRESSURE: 1519200 967.662 157.882 -54.8776 119.13 764.136 -44.8993 -38.4377 -183.142 -903.82 PRESSAVG: 1519200 849.754 151.837 -27.9172 151.837 441.048 -64.5977 -33.2712 -60.7497 -1334.28 GPRESSAVG: 1519200 849.922 154.327 -27.4723 150.873 437.808 -68.434 -36.3536 -54.1262 -1326.79 ENERGY: 1519200 6413.9751 12184.3279 5099.1836 267.1904 -113971.3254 1535.2875 1.5099 0.0000 35398.2580 -53071.5929 310.1375 -88469.8509 -52887.6019 309.5313 -12023.9955 275.9928 453799.0855 -14.4919 -13.0217 SMD 1519300 -22.5135 -7.70184 -10.2473 0 -0 30.0323 PRESSURE: 1519300 -11261.3 63.0352 -29.8866 63.0352 -11797.4 112.286 -33.8353 122.073 -13449.9 GPRESSURE: 1519300 967.589 15.8147 -185.174 217.303 739.482 -41.8044 -142.458 -172.201 -940.825 PRESSAVG: 1519300 770.127 44.9658 -40.859 44.9658 436.089 28.3067 -44.9926 37.0968 -1238.43 GPRESSAVG: 1519300 764.571 46.3674 -54.6965 45.1041 438.392 33.665 -31.2361 39.1411 -1245.42 ENERGY: 1519300 6363.4971 12343.0078 5032.6404 239.2695 -113568.5579 1352.2883 2.6762 0.0000 35218.7337 -53016.4451 308.5646 -88235.1787 -52827.5044 309.3400 -12169.5131 255.4155 454741.6402 -10.7384 -14.1530 SMD 1519400 -22.1621 -7.6456 -10.1765 0 -0 25.0503 PRESSURE: 1519400 -11479.7 279.368 -59.3931 279.368 -11796.9 -109.666 -60.589 -110.253 -13564.2 GPRESSURE: 1519400 760.02 149.167 -133.991 68.0154 451.942 -16.455 -36.8994 -22.8627 -1271.52 PRESSAVG: 1519400 693.457 135.763 0.224552 135.763 512.18 -84.8601 -3.0277 -81.3335 -1244.95 GPRESSAVG: 1519400 688.297 131.271 10.0397 115.917 513.246 -78.193 -2.06602 -86.5108 -1240.82 ENERGY: 1519400 6510.4061 12372.5941 5111.1920 236.7506 -113595.1643 1249.9826 1.5791 0.0000 35193.3975 -52919.2624 308.3427 -88112.6598 -52732.3465 309.7291 -12280.2499 -19.8534 454295.0988 -13.1057 -13.0920 SMD 1519500 -22.2655 -7.72051 -10.0145 0 -0 13.7228 PRESSURE: 1519500 -11436.9 67.27 -220.41 67.27 -11798 -142.752 -227.316 -135.379 -13859.3 GPRESSURE: 1519500 399.772 84.5939 -161.86 170.531 301.647 -150.352 -11.4408 -2.76075 -1616.13 PRESSAVG: 1519500 689.767 101.043 -95.5248 101.043 551.8 -163.255 -94.1466 -161.008 -1220.25 GPRESSAVG: 1519500 693.155 105.852 -91.1646 113.597 543.693 -166.204 -100.129 -151.523 -1220.87 ENERGY: 1519500 6576.5970 12308.4977 5068.7599 232.4175 -113792.8336 1259.3866 3.6665 0.0000 35343.6212 -52999.8873 309.6588 -88343.5085 -52810.2495 309.6099 -12364.7198 -304.9049 454071.0011 7.1074 5.3273 SMD 1519600 -22.1876 -7.73447 -10.1359 0 -0 22.0906 PRESSURE: 1519600 -10852.4 -144.441 -169.802 -144.441 -11001.5 163.214 -177.467 159.893 -12957.9 GPRESSURE: 1519600 1122.73 -98.1881 -149.195 -246.621 961.02 179.076 -160.965 139.268 -875.129 PRESSAVG: 1519600 741.488 55.0839 92.0398 55.0839 432.434 -23.118 80.2152 -21.2368 -1180.08 GPRESSAVG: 1519600 746.133 58.7527 96.7023 63.7348 436.844 -25.4152 83.4535 -13.8006 -1178.27 ENERGY: 1519600 6445.1971 12355.6726 5112.5059 234.6913 -113950.7191 1328.3518 3.5475 0.0000 35519.8202 -52950.9326 311.2026 -88470.7528 -52756.8129 310.1667 -11603.9443 402.8728 453359.2655 -2.0535 1.5675 SMD 1519700 -22.1376 -7.48029 -10.1874 0 -0 25.599 PRESSURE: 1519700 -11749.5 191.862 -242.693 191.862 -11323.6 11.7659 -249.714 11.198 -12831.7 GPRESSURE: 1519700 641.052 275.439 -262.699 86.176 400.487 163.544 -204.405 61.8821 -860.017 PRESSAVG: 1519700 698.501 46.8217 -39.0001 46.8217 439.096 42.5136 -46.4282 40.8536 -1149.16 GPRESSAVG: 1519700 708.996 43.9887 -44.2282 27.117 445.867 43.0736 -50.5884 21.6963 -1149.37 ENERGY: 1519700 6436.5891 12252.9830 5058.0030 245.5111 -113398.9802 1068.6329 2.3927 0.0000 35374.1571 -52960.7115 309.9264 -88334.8685 -52767.6019 309.8624 -11968.2397 60.5074 454369.0866 -3.8550 1.8294 SMD 1519800 -22.2177 -7.70888 -10.2763 0 -0 31.7024 PRESSURE: 1519800 -11516.8 36.9132 -75.0686 36.9132 -11527.4 -250.917 -94.8769 -250.288 -12953.6 GPRESSURE: 1519800 895.894 344.944 -90.765 205.072 676.765 -33.1455 -45.2169 -208.93 -933.921 PRESSAVG: 1519800 595.791 59.8103 -45.1946 59.8103 523.552 45.745 -57.3611 46.1902 -1090.82 GPRESSAVG: 1519800 594.04 58.0938 -43.7751 76.2227 522.281 50.5487 -54.1975 47.2791 -1086.92 ENERGY: 1519800 6423.1421 12418.3432 5091.8766 245.3176 -113828.9257 1359.9172 1.5425 0.0000 35415.6272 -52873.1593 310.2897 -88288.7865 -52687.6837 310.3103 -11999.2751 212.9126 453748.8456 9.5078 9.8004 SMD 1519900 -22.2073 -7.33399 -10.1266 0 -0 21.2322 PRESSURE: 1519900 -11940 116.4 -129.706 116.4 -11793.4 36.946 -135.285 41.0964 -12969.8 GPRESSURE: 1519900 833.662 130.233 -6.58602 299.61 548.268 -34.0267 -58.6135 46.6746 -840.561 PRESSAVG: 1519900 773.621 28.082 -7.85887 28.082 532.126 -39.8064 -20.6469 -35.3053 -1230.12 GPRESSAVG: 1519900 774.048 31.0867 -7.05703 32.5855 524.489 -40.4038 -19.9196 -47.9939 -1230.78 ENERGY: 1519900 6392.0069 12454.4891 5032.5328 261.9734 -113775.7789 1376.3598 0.6962 0.0000 35391.1217 -52866.5991 310.0750 -88257.7208 -52676.4027 310.8281 -12234.4034 180.4566 455208.7711 25.2102 22.5850 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1520000 -22.3415 -7.24948 -10.2477 0 -0 29.5806 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1520000 -12620.3 260.202 352.619 260.202 -12304.4 -18.3402 344.211 -17.3462 -13632.5 GPRESSURE: 1520000 265.297 232.121 312.278 207.389 -44.4595 -3.09359 143.911 11.8669 -1302.5 PRESSAVG: 1520000 621.305 154.003 -70.1248 154.003 459.771 6.59391 -78.0929 9.42988 -1071.47 GPRESSAVG: 1520000 619.002 151.862 -72.2542 144.666 458.176 -2.12086 -71.5983 25.8911 -1082.22 TIMING: 1520000 CPU: 35364, 0.0235056/step Wall: 35364, 0.0235056/step, 29.2515 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520000 6468.8913 12392.1479 5006.7237 228.7674 -113383.8154 924.1943 1.5138 0.0000 35559.6508 -52801.9262 311.5515 -88361.5770 -52615.0426 310.8063 -12852.3856 -360.5540 455838.4797 3.2034 -1.6807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1520000 WRITING COORDINATES TO DCD FILE AT STEP 1520000 WRITING COORDINATES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART VELOCITIES SMD 1520100 -22.4867 -7.30935 -10.3734 0 -0 38.2418 PRESSURE: 1520100 -11775.2 136.802 82.6736 136.802 -11358.2 -12.0846 82.3014 -7.58229 -13866 GPRESSURE: 1520100 662.269 111.092 157.434 113.596 819.745 146.587 149.609 -119.011 -1438.06 PRESSAVG: 1520100 646.35 151.763 -40.028 151.763 496.633 -66.5258 -42.63 -64.0393 -1112.57 GPRESSAVG: 1520100 637.178 143.693 -45.5013 151.643 498.4 -57.8358 -49.1887 -54.3895 -1105.06 ENERGY: 1520100 6416.6048 12358.4249 5052.8469 244.7290 -113184.2864 950.8077 1.5230 0.0000 35288.9679 -52870.3822 309.1800 -88159.3501 -52684.9307 311.1259 -12333.1477 14.6506 455462.8612 10.1390 10.1743 SMD 1520200 -22.4795 -7.56337 -10.249 0 -0 29.5278 PRESSURE: 1520200 -11789.5 80.717 -60.0897 80.717 -11744.4 -389.377 -60.545 -382.907 -13953.8 GPRESSURE: 1520200 375.434 14.8703 78.4185 316.679 480.751 -317.36 -56.3072 -344.733 -1519.05 PRESSAVG: 1520200 603.37 52.479 44.3869 52.479 557.46 -63.2481 43.7205 -56.7646 -1151 GPRESSAVG: 1520200 592.591 59.8483 42.1549 55.4101 561.847 -72.0251 42.1022 -69.1966 -1150.4 ENERGY: 1520200 6460.7788 12413.8205 5073.3019 258.1645 -113525.6614 1058.8721 0.5591 0.0000 35379.8157 -52880.3488 309.9759 -88260.1645 -52689.1756 310.5488 -12495.9101 -220.9563 454995.8757 3.2757 1.3452 LDB: ============= START OF LOAD BALANCING ============== 35413.1 LDB: ============== END OF LOAD BALANCING =============== 35413.1 SMD 1520300 -22.2787 -7.62748 -9.89465 0 -0 4.8395 PRESSURE: 1520300 -11789.8 -195.649 -423.597 -195.649 -11868 -422.324 -430.051 -414.236 -12903.4 GPRESSURE: 1520300 498.609 -115.23 -256.39 126.228 255.764 -102.6 -231.896 -189.693 -878.809 PRESSAVG: 1520300 700.939 105.854 24.3109 105.854 588.76 -161.148 26.157 -149.864 -1225.88 GPRESSAVG: 1520300 716.122 101.975 36.3129 98.1069 591.453 -153.588 28.3599 -141.058 -1235.48 ENERGY: 1520300 6498.9724 12288.1176 5079.7367 247.6372 -113699.2263 1348.7676 0.6132 0.0000 35386.0058 -52849.3757 310.0302 -88235.3816 -52663.6156 310.6033 -12187.0679 -41.4785 455033.2458 21.2738 24.0325 LDB: ============= START OF LOAD BALANCING ============== 35415.5 LDB: TIME 35415.5 LOAD: AVG 1.54774 MAX 1.61345 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26563 LDB: TIME 35415.5 LOAD: AVG 1.54774 MAX 1.61345 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26563 LDB: ============== END OF LOAD BALANCING =============== 35415.5 SMD 1520400 -22.0043 -7.6984 -9.84018 0 -0 0.985312 PRESSURE: 1520400 -12102.4 37.2733 227.628 37.2733 -12132.8 -26.3271 212.671 -22.8334 -12729.2 GPRESSURE: 1520400 161.915 202.154 -24.0498 51.4187 87.6161 110.391 138.499 -223.124 -1089.15 PRESSAVG: 1520400 616.047 178.171 -63.9616 178.171 354.607 -28.9329 -74.6549 -22.354 -1017.68 GPRESSAVG: 1520400 612.378 186.661 -75.7427 182.666 356.424 -25.9595 -89.7613 -33.4254 -1011.02 ENERGY: 1520400 6410.1158 12425.5074 5155.7773 263.8936 -113290.5536 893.7834 0.5335 0.0000 35175.4954 -52965.4471 308.1858 -88140.9425 -52780.2999 309.5651 -12321.4796 -279.8726 455681.3529 -15.6747 -14.0735 SMD 1520500 -21.8606 -7.8755 -10.3649 0 -0 37.3727 PRESSURE: 1520500 -11772.5 -100.322 43.9631 -100.322 -12160.1 -45.4405 33.0343 -52.1307 -13120.3 GPRESSURE: 1520500 435.722 -54.2716 -202.461 39.3366 302.734 62.984 3.85012 -144.423 -815.433 PRESSAVG: 1520500 686.411 182.332 -75.3625 182.332 410.096 -137.697 -92.8903 -139.055 -991.973 GPRESSAVG: 1520500 684.982 165.511 -73.1473 183.118 408.901 -149.263 -78.0571 -133.012 -993.643 ENERGY: 1520500 6425.8632 12281.1992 5107.7238 266.2925 -113643.6954 1437.7087 0.6856 0.0000 35179.9929 -52944.2293 308.2252 -88124.2223 -52754.8433 309.5810 -12350.9784 -25.6592 456239.7951 34.8448 33.4137 SMD 1520600 -21.7349 -7.50107 -10.7582 0 -0 64.6271 PRESSURE: 1520600 -11830.4 416.641 -93.9419 416.641 -12020.6 -528.131 -97.3833 -535.477 -13382.9 GPRESSURE: 1520600 428.945 329.694 -210.554 322.108 606.017 -328.919 -119.062 -322.769 -1066.67 PRESSAVG: 1520600 651.828 162.682 -65.409 162.682 397.932 -65.7169 -69.3048 -72.0523 -1027.97 GPRESSAVG: 1520600 650.881 171.282 -61.0653 161.789 394.815 -63.4714 -73.3256 -78.9547 -1022.33 ENERGY: 1520600 6472.1920 12220.7985 5071.0371 224.4630 -113642.5310 1417.9156 0.3783 0.0000 35285.1071 -52950.6394 309.1462 -88235.7465 -52769.2561 309.7817 -12411.3172 -10.5702 456868.7326 7.2628 7.7875 SMD 1520700 -21.7785 -7.27965 -11.1878 0 -0 94.4059 PRESSURE: 1520700 -11979.2 65.4803 -122.305 65.4803 -11731.6 180.38 -123.38 176.05 -13247.9 GPRESSURE: 1520700 483.094 155.442 9.01965 90.6206 278.622 177.912 -41.1155 272.329 -1178.3 PRESSAVG: 1520700 715.164 274.402 -29.5179 274.402 422.867 -5.85266 -32.2497 -13.1269 -1091.69 GPRESSAVG: 1520700 713.929 264.853 -34.4623 269.485 426.835 1.68444 -27.999 -5.20844 -1097.35 ENERGY: 1520700 6466.5275 12235.7109 5075.1985 244.1339 -113658.3184 1301.0490 1.0163 0.0000 35425.0695 -52909.6128 310.3724 -88334.6823 -52730.5282 310.0800 -12319.5745 -138.8615 456066.4563 15.4479 14.4711 SMD 1520800 -22.1603 -7.12585 -11.142 0 -0 91.1569 PRESSURE: 1520800 -11431.9 -117.089 98.3335 -117.089 -11483.5 11.6446 95.2633 3.70659 -13772.4 GPRESSURE: 1520800 879.185 40.9734 60.9565 -76.6157 561.534 -61.1403 -28.6601 12.8056 -1320.31 PRESSAVG: 1520800 716.974 131.692 45.33 131.692 501.216 -16.7807 45.2777 -22.6155 -1184.02 GPRESSAVG: 1520800 722.315 137.545 53.2857 133.781 494.806 -20.1723 49.1425 -25.6666 -1187.23 ENERGY: 1520800 6426.1846 12357.9567 5019.0930 244.2963 -113099.9636 972.5488 0.8062 0.0000 35145.8129 -52933.2651 307.9258 -88079.0779 -52740.9113 309.1216 -12229.2665 40.1363 456012.4140 11.3914 9.9620 SMD 1520900 -22.0905 -7.27839 -11.1693 0 -0 92.9822 PRESSURE: 1520900 -12149.7 569.326 -95.157 569.326 -11730.1 -65.7643 -96.4856 -82.1142 -13353.4 GPRESSURE: 1520900 329.794 390.66 3.72257 272.631 360.958 -207.402 -91.7613 -134.97 -1147.33 PRESSAVG: 1520900 691.649 99.819 18.6422 99.819 451.244 -14.6549 12.9683 -26.853 -1167.84 GPRESSAVG: 1520900 690.377 99.0173 17.9084 104.44 453.483 -20.5745 6.82322 -25.4175 -1163.73 ENERGY: 1520900 6495.8353 12317.6522 5039.6767 250.8003 -113714.6203 1220.9575 0.9787 0.0000 35367.7023 -53021.0173 309.8698 -88388.7196 -52838.4734 309.6554 -12411.0758 -152.1918 454836.7409 -8.3158 -6.6240 SMD 1521000 -21.8012 -7.42675 -11.3412 0 -0 104.859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1521000 -11053.1 -98.0799 -145.554 -98.0799 -12001.1 -230.077 -162.796 -245.389 -13700.6 GPRESSURE: 1521000 1074.53 -115.775 -184.643 -65.7843 388.111 -92.6753 -23.6704 12.4902 -1479.17 PRESSAVG: 1521000 729.917 100.685 -98.466 100.685 434.415 15.6216 -107.719 -1.68837 -1172.88 GPRESSAVG: 1521000 729.258 94.2783 -100.79 96.7637 438.356 27.9276 -101.745 -0.0190616 -1172.76 TIMING: 1521000 CPU: 35387.5, 0.0234527/step Wall: 35387.5, 0.0234527/step, 29.1791 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1521000 6329.3185 12293.5428 5018.5113 226.4469 -113167.7555 952.7112 1.5693 0.0000 35271.6276 -53074.0279 309.0281 -88345.6555 -52883.6787 308.9804 -12251.5948 -5.5109 455341.3795 -2.8481 -1.7158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1521000 WRITING COORDINATES TO DCD FILE AT STEP 1521000 WRITING COORDINATES TO RESTART FILE AT STEP 1521000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1521000 FINISHED WRITING RESTART VELOCITIES SMD 1521100 -21.5997 -7.39397 -10.6422 0 -0 56.2198 PRESSURE: 1521100 -12038.4 434.117 -387.605 434.117 -11976.1 -143.4 -392.169 -152.079 -13366.3 GPRESSURE: 1521100 593.923 128.183 -199.106 468.267 526.606 -105.494 -340.362 -58.533 -994.356 PRESSAVG: 1521100 630.661 172.279 -64.95 172.279 517.876 10.4536 -78.977 -4.11656 -1108.06 GPRESSAVG: 1521100 629.572 181.925 -64.3991 173.389 515.086 0.685635 -71.8214 -2.99042 -1107.64 ENERGY: 1521100 6433.3556 12339.5914 5036.7298 259.4418 -113401.1296 1152.1500 0.4647 0.0000 35174.6764 -53004.7198 308.1786 -88179.3962 -52818.8696 308.8711 -12460.2770 42.0574 455415.1809 13.4912 12.3396 SMD 1521200 -21.7335 -7.8949 -10.0121 0 -0 12.3711 PRESSURE: 1521200 -11940.6 235.258 -154.778 235.258 -11848.7 171.626 -155.104 163.915 -13338.9 GPRESSURE: 1521200 283.317 107.064 -6.77106 289.01 466.507 -54.0054 -28.3371 206.492 -1173.3 PRESSAVG: 1521200 689.171 102.182 -88.9706 102.182 530.869 10.7259 -91.2335 2.0293 -1113.49 GPRESSAVG: 1521200 692.181 101.341 -84.6349 103.676 526.591 16.9659 -99.1612 -2.07999 -1120.51 ENERGY: 1521200 6448.0028 12374.0941 5051.6961 287.3865 -113192.3725 1090.0097 0.4767 0.0000 34939.3516 -53001.3550 306.1169 -87940.7066 -52820.1831 308.9166 -12376.0390 -141.1589 455600.9686 35.5167 32.7553 SMD 1521300 -21.4405 -7.82762 -9.15965 0 0 -46.9223 PRESSURE: 1521300 -11667.7 99.5303 -125.399 99.5303 -12016.1 -67.2078 -135.377 -83.9822 -13287 GPRESSURE: 1521300 544.136 44.6504 61.9447 -194.518 534.107 -36.5787 55.3562 -176.032 -1070.27 PRESSAVG: 1521300 646.045 127.854 -107.642 127.854 441.41 -92.8174 -111.563 -108.348 -1150.4 GPRESSAVG: 1521300 633.181 131.391 -123.742 125.548 449.675 -96.646 -113.227 -107.694 -1144.81 ENERGY: 1521300 6468.1586 12291.1491 5000.1585 237.0375 -113373.8736 1111.0251 1.4697 0.0000 35255.7222 -53009.1528 308.8887 -88264.8750 -52824.1884 309.1364 -12323.5752 2.6582 455765.2878 -20.9827 -20.6522 SMD 1521400 -21.3891 -8.4559 -8.73489 0 0 -76.504 PRESSURE: 1521400 -11956.8 115.176 -202.846 115.176 -11659.6 528.181 -211.255 499.213 -13119.3 GPRESSURE: 1521400 541.603 188.683 47.9672 202.552 638.235 473.993 -53.7125 392.449 -927.539 PRESSAVG: 1521400 694.396 178.345 -18.8203 178.345 447.581 77.4582 -26.6911 54.0269 -1091.39 GPRESSAVG: 1521400 700.122 176.846 -4.7318 177.447 439.517 81.1245 -34.1159 50.7327 -1089.83 ENERGY: 1521400 6411.2178 12280.3262 5028.7447 252.7926 -113198.0133 1058.7346 2.3375 0.0000 35213.1915 -52950.6684 308.5161 -88163.8599 -52766.8787 309.1659 -12245.2469 84.0996 455460.9576 16.8621 16.6036 SMD 1521500 -21.193 -8.14788 -8.43741 0 0 -97.2425 PRESSURE: 1521500 -10142.8 -48.2032 -456.489 -48.2032 -11170.1 -27.6269 -475.216 -49.501 -12680.3 GPRESSURE: 1521500 1578.19 62.5351 -76.0704 117.763 775.011 -39.4864 -202.656 82.3284 -532.406 PRESSAVG: 1521500 699.071 158.917 -64.9433 158.917 400.837 -14.0492 -77.899 -38.8885 -1197.68 GPRESSAVG: 1521500 689.613 161.389 -71.5148 157.269 398.886 -14.1253 -60.0336 -29.6543 -1198.52 ENERGY: 1521500 6434.5801 12272.6248 5017.9463 259.9705 -113409.2199 1353.5265 2.2172 0.0000 35100.9951 -52967.3595 307.5331 -88068.3547 -52781.5178 308.5361 -11331.0274 606.9332 455262.7776 -32.5918 -36.6725 SMD 1521600 -20.8523 -7.97076 -8.48085 0 0 -94.2934 PRESSURE: 1521600 -11380.9 18.0405 -48.8859 18.0405 -11300.6 29.8807 -64.0258 11.4044 -13124.5 GPRESSURE: 1521600 235.782 105.181 222.658 148.138 557.456 43.6065 94.5649 -176.947 -1171.76 PRESSAVG: 1521600 630.548 169.043 -179.791 169.043 464.187 -71.5403 -198.103 -90.442 -1091.49 GPRESSAVG: 1521600 638.593 171.943 -170.445 174.643 472.064 -64.6334 -206.944 -99.9056 -1089.47 ENERGY: 1521600 6479.5556 12230.8655 5046.1050 251.3448 -113304.7114 1240.1963 2.2035 0.0000 35188.7157 -52865.7250 308.3016 -88054.4407 -52682.7988 309.5722 -11935.3427 -126.1747 456340.2404 1.0802 7.0635 SMD 1521700 -21.3601 -8.14759 -8.97861 0 0 -59.7791 PRESSURE: 1521700 -11321.3 25.847 -234.882 25.847 -11210.5 58.7171 -248.032 40.9862 -12905.8 GPRESSURE: 1521700 1061.03 115.427 -52.2044 166.887 975.878 34.8704 41.1606 98.857 -771.484 PRESSAVG: 1521700 657.079 98.1528 2.90319 98.1528 485.749 -30.5769 -10.9213 -48.5395 -1103.18 GPRESSAVG: 1521700 670.758 104.5 -4.76665 92.1856 481.838 -47.9747 -14.9503 -41.7348 -1103.7 ENERGY: 1521700 6323.4503 12205.1952 5047.9195 239.8859 -113670.9881 1401.3232 2.2126 0.0000 35394.0178 -53056.9836 310.1004 -88451.0013 -52864.3116 309.8360 -11812.5291 421.8084 455108.6295 13.2149 16.2982 SMD 1521800 -21.6201 -7.95235 -9.76959 0 0 -4.89187 PRESSURE: 1521800 -11286.8 -222.051 38.0504 -222.051 -11824 -50.4516 25.2431 -73.6584 -12849.7 GPRESSURE: 1521800 1156.85 66.5 273.893 -56.3868 515.831 -110.852 164.728 -178.498 -888.546 PRESSAVG: 1521800 745.286 82.8811 -13.8068 82.8811 481.348 -38.3942 -26.0568 -59.6191 -1238.69 GPRESSAVG: 1521800 749.067 82.2465 -10.2032 96.1419 479.187 -32.4206 -26.0671 -60.9326 -1239.54 ENERGY: 1521800 6303.6102 12249.8844 5034.4202 236.5985 -113479.4317 1320.6865 2.2786 0.0000 35289.3627 -53042.5906 309.1834 -88331.9533 -52853.5855 309.1845 -11986.8365 261.3784 455079.4261 -4.0197 -3.7632 SMD 1521900 -21.923 -7.50509 -10.43 0 -0 40.9248 PRESSURE: 1521900 -11983.2 -99.5716 189.78 -99.5716 -12150.5 143.3 170.755 126.793 -13909.4 GPRESSURE: 1521900 405.48 73.0093 215.114 195.274 258.289 94.8429 153.755 -21.6498 -1912.45 PRESSAVG: 1521900 682.875 69.8613 3.44278 69.8613 424.476 -41.5103 -10.4138 -60.6059 -1186.78 GPRESSAVG: 1521900 673.443 63.6722 -1.79269 65.9977 431.178 -42.9844 2.75993 -62.8912 -1183.87 ENERGY: 1521900 6436.0566 12324.7968 5044.9601 230.0357 -113472.2230 1086.6860 2.7430 0.0000 35274.1238 -53072.8210 309.0499 -88346.9447 -52884.2738 309.7302 -12681.0408 -416.2257 456612.4030 -26.4781 -26.4170 SMD 1522000 -21.4046 -7.37116 -10.8928 0 -0 73.011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1522000 -11426.9 -213.762 -366.986 -213.762 -11796 -170.691 -378.928 -184.178 -14107.3 GPRESSURE: 1522000 706.892 -226.099 -149.942 -160.278 410.68 -237.061 -179.768 -229.559 -1648.03 PRESSAVG: 1522000 780.085 53.2606 16.701 53.2606 437.901 -31.1788 0.742744 -49.1338 -1207.06 GPRESSAVG: 1522000 777.488 47.7957 22.8336 41.4596 446.78 -32.8255 -2.8962 -51.1437 -1201.12 TIMING: 1522000 CPU: 35410.8, 0.0233426/step Wall: 35410.8, 0.0233426/step, 29.0357 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1522000 6416.3225 12392.6118 5065.2637 230.9920 -113409.1227 1102.9607 1.8118 0.0000 35140.2059 -53058.9542 307.8766 -88199.1601 -52881.4268 309.7348 -12443.4119 -176.8190 456792.8845 3.6424 7.7144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1522000 WRITING COORDINATES TO DCD FILE AT STEP 1522000 WRITING COORDINATES TO RESTART FILE AT STEP 1522000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1522000 FINISHED WRITING RESTART VELOCITIES SMD 1522100 -21.254 -7.81495 -10.9438 0 -0 76.4809 PRESSURE: 1522100 -11486.2 59.4615 -393.35 59.4615 -12034.1 105.204 -410.892 90.6052 -13986.5 GPRESSURE: 1522100 802.132 -117.672 -293.622 154.632 267.719 15.3237 -239.577 128.45 -1480.09 PRESSAVG: 1522100 712.239 -17.3034 -93.5144 -17.3034 425.864 -32.5131 -104.133 -44.5834 -1181.09 GPRESSAVG: 1522100 718.719 -10.0962 -96.7115 -15.1953 414.869 -20.9855 -118.06 -48.2499 -1188.99 ENERGY: 1522100 6335.2232 12283.9678 5057.4385 253.5609 -113585.9822 1052.5748 2.5755 0.0000 35552.6515 -53047.9901 311.4902 -88600.6416 -52855.4217 309.5366 -12502.2641 -136.7449 455950.4959 -14.3303 -18.4669 SMD 1522200 -21.5332 -8.44841 -11.092 0 -0 86.7075 PRESSURE: 1522200 -11067.4 158.307 -21.2617 158.307 -11092.5 -446.697 -49.2296 -466.255 -13368.5 GPRESSURE: 1522200 1085.55 180.998 -7.04043 342.437 898.048 -345.78 120.356 -442.551 -967.617 PRESSAVG: 1522200 707.518 5.71367 -53.8531 5.71367 510.792 -60.3459 -75.76 -74.1634 -1283.79 GPRESSAVG: 1522200 701.592 -4.80499 -46.8186 10.4549 517.101 -60.994 -72.9577 -62.4758 -1286.61 ENERGY: 1522200 6355.9594 12250.8445 5030.4992 247.6428 -113395.2383 1201.9078 3.3237 0.0000 35220.7071 -53084.3538 308.5819 -88305.0609 -52906.6453 309.4414 -11842.7570 338.6593 455039.6547 -21.8252 -22.6387 SMD 1522300 -21.5441 -8.16862 -10.9936 0 -0 79.8052 PRESSURE: 1522300 -11378.7 118.937 -65.3779 118.937 -12024.6 -151.209 -87.0813 -168.154 -13271.4 GPRESSURE: 1522300 843.978 35.0128 -149.11 -7.21124 328.868 -270.571 24.2673 -1.40485 -1022.1 PRESSAVG: 1522300 717.707 49.3137 -3.19903 49.3137 406.789 -78.5241 -25.0739 -97.6914 -1112.37 GPRESSAVG: 1522300 716.837 60.6784 -4.18328 48.6064 401.309 -87.7818 -26.0262 -92.4158 -1114.15 ENERGY: 1522300 6378.2106 12136.8667 5078.3473 230.4252 -113421.3517 1021.9687 3.2935 0.0000 35373.1877 -53199.0520 309.9179 -88572.2397 -53009.6272 309.1851 -12224.8982 50.2501 455372.4276 4.0430 1.3333 SMD 1522400 -21.4448 -7.55472 -10.7639 0 -0 63.7717 PRESSURE: 1522400 -11090.3 -351.054 116.909 -351.054 -11787.3 -295.197 98.287 -307.511 -13754 GPRESSURE: 1522400 620.992 -109.096 -153.719 -250.845 174.868 -50.0526 92.7661 -106.797 -1640.75 PRESSAVG: 1522400 755.909 31.2548 -0.159198 31.2548 479.973 -20.4487 -23.874 -31.05 -1238.91 GPRESSAVG: 1522400 749.382 27.7144 -9.96745 45.087 473.95 -10.7581 -5.5113 -40.3858 -1236.45 ENERGY: 1522400 6371.1125 12437.3328 5090.1907 255.5806 -113316.0912 913.6275 2.7740 0.0000 35101.7258 -53143.7474 307.5395 -88245.4732 -52951.6738 308.4517 -12210.5485 -281.6299 455742.2939 -1.0087 -4.3735 SMD 1522500 -21.6196 -7.56496 -10.456 0 -0 42.3102 PRESSURE: 1522500 -10792.6 -193.868 66.8321 -193.868 -11653.7 -94.4473 41.1209 -98.9378 -12835.6 GPRESSURE: 1522500 1352.47 -54.091 -68.4498 -33.6217 546.583 1.02946 -35.2042 -0.121041 -503.754 PRESSAVG: 1522500 814.047 -7.79078 -48.5209 -7.79078 371.275 -132.451 -70.0177 -139.775 -1201.43 GPRESSAVG: 1522500 819.671 -4.65096 -39.6408 -12.1651 375.749 -136.763 -77.312 -142.727 -1197.88 ENERGY: 1522500 6340.9132 12477.9735 5094.8310 237.9024 -113739.4705 1257.8164 3.8325 0.0000 35261.0484 -53065.1532 308.9354 -88326.2016 -52878.4319 309.5882 -11760.6174 465.0989 454124.3672 -5.3688 -0.8209 SMD 1522600 -21.9949 -7.44308 -10.3712 0 -0 36.3514 PRESSURE: 1522600 -11260 -63.7822 -256.986 -63.7822 -11935.9 -317.513 -270.333 -336.073 -13988.8 GPRESSURE: 1522600 631.301 -33.2039 9.43046 76.0402 224.601 61.7256 -188.939 -166.296 -1559.23 PRESSAVG: 1522600 801.997 22.5921 20.3845 22.5921 476.315 -78.5542 0.87464 -86.9149 -1156.33 GPRESSAVG: 1522600 799.307 17.6025 12.9337 21.9651 481.06 -75.8895 2.76537 -77.964 -1150.49 ENERGY: 1522600 6410.5847 12350.3053 5058.9683 242.5550 -113360.4584 1028.3865 4.4898 0.0000 35206.6617 -53058.5070 308.4589 -88265.1687 -52878.7891 309.4040 -12394.9136 -234.4434 456313.2207 40.6606 43.2927 SMD 1522700 -21.9456 -7.72833 -10.4216 0 -0 39.7861 PRESSURE: 1522700 -11332.5 -498.736 -174.563 -498.736 -11850.8 -40.3284 -186.438 -52.5685 -13461.4 GPRESSURE: 1522700 712.735 -275.65 -203.494 -226.335 503.152 175.844 -95.8281 -11.8064 -960.205 PRESSAVG: 1522700 864.922 60.7593 15.8215 60.7593 310.204 -82.8289 0.77225 -99.6901 -1189.14 GPRESSAVG: 1522700 870.13 62.6789 22.3482 66.5483 307.858 -83.669 0.664435 -99.5467 -1181.01 ENERGY: 1522700 6421.6258 12328.3426 5014.0767 245.9358 -113188.0298 1037.4270 3.1760 0.0000 35132.6239 -53004.8219 307.8102 -88137.4459 -52820.3633 308.6482 -12214.8998 85.2275 455301.2077 -4.6720 -1.0085 SMD 1522800 -21.7767 -7.3796 -9.98468 0 -0 9.35709 PRESSURE: 1522800 -11456.7 8.66997 147.033 8.66997 -11746.4 -379.484 121.122 -387.418 -14026.6 GPRESSURE: 1522800 899.749 -26.6437 89.3081 4.94107 633.97 -116.96 61.3145 -316.316 -1502.17 PRESSAVG: 1522800 814.544 83.7047 93.323 83.7047 383.482 -60.6653 75.5267 -70.9765 -1090.13 GPRESSAVG: 1522800 827.53 80.5957 95.3247 66.3038 383.214 -70.8183 68.7324 -81.51 -1098.77 ENERGY: 1522800 6468.2604 12250.7470 5098.4045 246.8302 -113372.9643 1053.3494 2.8869 0.0000 35249.5561 -53002.9297 308.8347 -88252.4858 -52817.7850 309.3164 -12409.9058 10.5174 456057.1623 35.9651 37.3252 SMD 1522900 -21.761 -7.35085 -9.84705 0 0 -0.274594 PRESSURE: 1522900 -12028.1 -398.126 143.522 -398.126 -12452.6 -66.8993 123.788 -70.0714 -13850.7 GPRESSURE: 1522900 456.191 -115.104 300.161 -456.885 55.3222 -216.836 105.737 18.0457 -1418.89 PRESSAVG: 1522900 740.836 -72.3628 25.7332 -72.3628 432.21 33.4169 3.15053 27.3713 -1110.37 GPRESSAVG: 1522900 729.472 -73.7054 15.9509 -60.6911 424.789 40.4987 9.4465 32.8209 -1112.62 ENERGY: 1522900 6369.0051 12301.7284 5078.2238 255.6514 -113141.8136 994.9667 1.4614 0.0000 35153.9897 -52986.7871 307.9974 -88140.7768 -52801.5642 308.4543 -12777.1475 -302.4582 456200.4841 20.8933 13.8817 SMD 1523000 -21.6737 -7.45568 -10.5013 0 -0 45.1128 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1523000 -11562.7 -58.1582 86.937 -58.1582 -12104.7 -232.307 59.9669 -238.356 -13537.4 GPRESSURE: 1523000 1003.37 65.6051 49.8315 167.715 459.782 -339.075 237.271 -317.561 -1359.87 PRESSAVG: 1523000 718.237 20.5429 67.6086 20.5429 347.536 -11.6746 43.7675 -17.6429 -1094.76 GPRESSAVG: 1523000 714.58 18.6327 66.068 11.2829 357.061 -8.17777 46.0894 -18.3265 -1103.54 TIMING: 1523000 CPU: 35434.1, 0.0232892/step Wall: 35434.1, 0.0232892/step, 28.9626 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1523000 6239.3888 12360.9850 5056.0646 260.0816 -113365.7958 1070.4499 2.2740 0.0000 35361.3598 -53015.1921 309.8142 -88376.5519 -52824.1225 308.9884 -12401.6189 34.4256 455758.5780 -9.6625 -10.6343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1523000 WRITING COORDINATES TO DCD FILE AT STEP 1523000 WRITING COORDINATES TO RESTART FILE AT STEP 1523000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1523000 FINISHED WRITING RESTART VELOCITIES SMD 1523100 -21.6792 -7.19753 -10.6344 0 -0 54.2903 PRESSURE: 1523100 -11439.2 -21.7724 -29.9593 -21.7724 -11645 117.878 -57.5673 114.795 -13522 GPRESSURE: 1523100 835.308 -237.433 48.7683 83.225 517.029 41.3041 21.4899 8.6951 -1414.22 PRESSAVG: 1523100 783.705 -8.77617 47.1853 -8.77617 493.273 2.78027 20.4593 1.14405 -1228.79 GPRESSAVG: 1523100 780.111 -2.16503 52.6361 -8.24983 485.868 -4.99277 15.7907 2.85421 -1229.88 ENERGY: 1523100 6365.0279 12314.2122 5042.7126 263.9967 -113454.2931 1169.7267 1.9935 0.0000 35332.2589 -52964.3647 309.5593 -88296.6236 -52779.4080 310.1917 -12202.0699 -20.6288 455902.6710 16.0634 12.0338 SMD 1523200 -21.3259 -7.67787 -10.6807 0 -0 57.4358 PRESSURE: 1523200 -11714.3 227.378 294.157 227.378 -12191.1 206.434 271.988 205.273 -13733.8 GPRESSURE: 1523200 654.517 79.801 378.488 3.41888 285.152 210.73 210.141 266.801 -1363.88 PRESSAVG: 1523200 829.423 162.262 61.6175 162.262 340.703 -13.1209 34.6293 -15.5225 -1134.84 GPRESSAVG: 1523200 833.77 159.882 59.7936 167.996 342.355 -10.9176 29.1816 -21.9846 -1128.73 ENERGY: 1523200 6331.2610 12354.6499 5060.9921 242.1230 -113499.4476 1103.2872 1.2193 0.0000 35383.7969 -53022.1183 310.0108 -88405.9152 -52829.8099 310.1847 -12546.4018 -141.4034 455835.7579 11.7628 15.7990 SMD 1523300 -21.7595 -7.24172 -10.7423 0 -0 61.6513 PRESSURE: 1523300 -11539.5 624.45 230.819 624.45 -11843.2 -370.635 219.052 -370.242 -13266.9 GPRESSURE: 1523300 694.241 298.236 -39.2179 368.518 234.495 -198.225 24.8034 -291.937 -1023.64 PRESSAVG: 1523300 933.86 120.985 76.772 120.985 340.334 -36.4253 63.6023 -37.1408 -1212.13 GPRESSAVG: 1523300 933.985 119.89 76.0759 112.442 333.18 -45.2628 69.3539 -25.9217 -1212.28 ENERGY: 1523300 6406.8524 12329.7313 5054.1181 242.0725 -113450.1185 1162.5835 0.6266 0.0000 35198.4152 -53055.7188 308.3866 -88254.1340 -52867.1346 309.9142 -12216.5351 -31.6338 455424.2170 20.6878 18.2958 SMD 1523400 -22.2138 -7.39059 -10.9243 0 -0 74.2232 PRESSURE: 1523400 -11087.4 179.472 48.6842 179.472 -11736.1 2.40145 30.2092 4.17427 -12978.2 GPRESSURE: 1523400 935.737 161.505 86.5618 74.5714 387.006 -39.5371 -63.7028 -35.9587 -1149.28 PRESSAVG: 1523400 941.362 121.732 140.128 121.732 178.397 -7.05795 126.179 -4.12977 -1115.32 GPRESSAVG: 1523400 938.827 121.497 144.312 133.929 182.333 -4.64416 126.091 -18.0044 -1115.83 ENERGY: 1523400 6308.0866 12339.5867 5113.2338 255.9120 -113254.8347 1071.8086 1.3612 0.0000 35148.3119 -53016.5340 307.9476 -88164.8459 -52830.4531 309.2040 -11933.9216 57.8214 456067.1418 1.4811 1.7770 SMD 1523500 -21.8662 -7.72836 -10.7777 0 -0 63.9692 PRESSURE: 1523500 -11331.2 102.466 84.4121 102.466 -11809.3 -42.2279 61.6639 -51.5476 -13255.3 GPRESSURE: 1523500 868.584 245.101 44.8968 241.044 459.626 136.066 225.918 -7.95394 -1394.54 PRESSAVG: 1523500 991.505 42.0271 11.3647 42.0271 239.187 -3.81866 -7.00203 -7.00118 -1304.52 GPRESSAVG: 1523500 1000.11 43.7788 14.7358 33.2674 246.48 11.2499 -16.4759 -6.97287 -1305.96 ENERGY: 1523500 6337.4123 12262.1142 5059.7509 255.8228 -113140.5406 1047.5390 1.2034 0.0000 35156.8541 -53019.8440 308.0225 -88176.6982 -52838.0687 308.9405 -12131.9225 -22.1099 456454.6941 -24.6107 -19.7877 SMD 1523600 -21.8065 -7.41412 -10.1722 0 -0 21.8303 PRESSURE: 1523600 -11625.4 -1.13753 102.75 -1.13753 -11619 -285.858 79.1792 -292.769 -12962.7 GPRESSURE: 1523600 860.448 153.835 -6.22829 143.438 644.544 -55.7872 -248.342 -79.0063 -979.862 PRESSAVG: 1523600 817.244 132.62 -5.78508 132.62 418.187 -53.2036 -29.6144 -62.2842 -1220.82 GPRESSAVG: 1523600 812.609 131.261 -17.2392 145.797 416.89 -58.2757 -30.9622 -63.4653 -1214.21 ENERGY: 1523600 6363.3116 12218.9494 5067.4812 246.3897 -113715.0003 1341.0214 2.0798 0.0000 35288.1851 -53187.5822 309.1731 -88475.7672 -53002.6826 308.9124 -12069.0479 175.0434 454663.0945 4.8700 5.0953 SMD 1523700 -21.5066 -7.79918 -10.16 0 -0 20.9113 PRESSURE: 1523700 -12033.6 284.327 279.059 284.327 -11432.7 -431.277 258.195 -439.349 -13509.3 GPRESSURE: 1523700 256.375 301.148 73.8606 502.082 527.042 -314.114 63.2849 -120.711 -1173.17 PRESSAVG: 1523700 692.165 163.725 17.5672 163.725 418.931 -106.863 -7.87778 -112.417 -1131.13 GPRESSAVG: 1523700 695.025 163.873 26.0611 159.171 410.898 -110.448 -3.45829 -104.478 -1132.96 ENERGY: 1523700 6400.8419 12302.9918 5072.6603 257.0637 -113190.7375 990.4981 2.4252 0.0000 34962.6696 -53201.5869 306.3212 -88164.2565 -53021.7674 308.3659 -12325.2010 -129.9172 455494.5078 -6.6773 -9.0109 SMD 1523800 -21.0418 -7.60317 -9.83419 0 0 -1.79341 PRESSURE: 1523800 -11376.6 -32.1308 70.5222 -32.1308 -11845.4 -243.508 43.0477 -251.346 -13375.6 GPRESSURE: 1523800 947.718 132.245 -17.9678 -29.487 350.84 -260.194 -71.1675 -186.467 -1007.33 PRESSAVG: 1523800 741.605 90.2077 32.8744 90.2077 512.401 -52.2066 10.6865 -59.0565 -1197.59 GPRESSAVG: 1523800 747.77 93.6002 31.2738 89.8578 516.939 -49.8963 16.5789 -56.7561 -1196 ENERGY: 1523800 6358.1800 12293.6443 5068.0462 250.0758 -113505.3311 1138.0263 2.2058 0.0000 35202.9738 -53192.1789 308.4266 -88395.1527 -53003.0219 308.2540 -12199.1883 97.0770 454557.5758 18.8062 22.9034 SMD 1523900 -21.4749 -7.69027 -9.80888 0 0 -3.62144 PRESSURE: 1523900 -11976.8 236.678 57.5398 236.678 -11794.7 47.3097 38.8175 37.6522 -13126.5 GPRESSURE: 1523900 500.531 307.241 -46.3883 344.822 595.293 46.42 172.484 -131.741 -1101.95 PRESSAVG: 1523900 706.745 101.014 33.7264 101.014 470.53 -54.2107 8.39852 -61.6113 -1184.67 GPRESSAVG: 1523900 702.764 99.3859 37.2205 91.9892 469.175 -53.2499 3.33059 -74.6287 -1188.55 ENERGY: 1523900 6251.1550 12251.7836 5094.9665 258.2679 -113144.8383 959.2791 1.8772 0.0000 35139.0940 -53188.4151 307.8669 -88327.5090 -52998.0574 308.7375 -12299.3445 -2.0412 455479.2554 -2.4637 -5.5366 SMD 1524000 -21.8114 -7.23211 -9.87746 0 -0 1.07383 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1524000 -11434.7 -126.265 -76.0397 -126.265 -11630.4 -222.56 -85.4758 -233.241 -13246.1 GPRESSURE: 1524000 1146.46 -7.72773 22.7365 56.7565 623.212 -138.548 -157.357 -178.324 -971.103 PRESSAVG: 1524000 735.651 31.9889 92.6979 31.9889 424.178 -73.1726 80.2469 -80.2292 -1095.41 GPRESSAVG: 1524000 736.95 23.7419 91.5405 32.4484 424.072 -76.1154 83.7758 -73.1794 -1097.13 TIMING: 1524000 CPU: 35457.5, 0.0233571/step Wall: 35457.5, 0.0233571/step, 29.0406 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1524000 6429.5770 12130.3012 5062.4938 268.7662 -113538.5752 1217.7092 1.4775 0.0000 35277.6858 -53150.5644 309.0811 -88428.2502 -52960.5300 308.2714 -12103.7465 266.1887 455494.9904 21.4741 21.2977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1524000 WRITING COORDINATES TO DCD FILE AT STEP 1524000 WRITING COORDINATES TO RESTART FILE AT STEP 1524000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1524000 FINISHED WRITING RESTART VELOCITIES SMD 1524100 -21.8894 -7.63172 -10.0333 0 -0 11.835 PRESSURE: 1524100 -11807.3 -46.1307 188 -46.1307 -11997.1 -168.727 163.164 -185.4 -13775.4 GPRESSURE: 1524100 467.06 4.44733 148.479 27.8942 156.5 -294.931 179.503 -212.053 -1353.07 PRESSAVG: 1524100 693.053 30.334 -14.1807 30.334 571.055 -84.7759 -31.0028 -98.5919 -1255.63 GPRESSAVG: 1524100 693.641 37.5864 -15.9049 40.7544 564.619 -91.4236 -31.9114 -91.3165 -1254.47 ENERGY: 1524100 6427.6063 12280.0858 5070.2027 254.4271 -113608.4999 1180.7940 2.9249 0.0000 35306.8552 -53085.6039 309.3367 -88392.4591 -52905.3661 309.3063 -12526.5977 -243.1714 456355.5202 2.8261 1.2625 SMD 1524200 -21.882 -7.56701 -9.91399 0 -0 3.47296 PRESSURE: 1524200 -11180.1 -120.564 -60.1294 -120.564 -11578.5 214.652 -87.3305 194.239 -13620.6 GPRESSURE: 1524200 926.955 -40.665 -25.3235 92.3799 739.342 -23.2743 14.6989 -229.615 -1281.22 PRESSAVG: 1524200 648.531 50.109 37.9469 50.109 496.984 -70.9342 11.2159 -89.6298 -1220.9 GPRESSAVG: 1524200 643.872 44.2819 40.5268 54.347 510.41 -58.4788 12.3798 -94.0754 -1217.92 ENERGY: 1524200 6375.4634 12236.3334 5070.5884 263.4477 -113765.5970 1409.2187 3.1848 0.0000 35325.1742 -53082.1865 309.4972 -88407.3606 -52894.2741 309.8800 -12126.3850 128.3587 455455.1041 -25.1271 -21.2113 LDB: ============= START OF LOAD BALANCING ============== 35506.5 LDB: ============== END OF LOAD BALANCING =============== 35506.5 SMD 1524300 -21.7782 -7.34972 -10.1783 0 -0 21.7672 PRESSURE: 1524300 -11103 18.7338 338.938 18.7338 -11487.7 76.902 310.572 62.0598 -13331.4 GPRESSURE: 1524300 937.186 -2.88233 388.298 60.5791 697.987 -75.475 284.682 -150.805 -920.591 PRESSAVG: 1524300 719.089 22.7566 97.0502 22.7566 445.641 -64.791 68.4919 -81.9561 -1200.94 GPRESSAVG: 1524300 718.001 31.9754 91.2985 10.1227 444.607 -70.5289 72.4355 -82.8651 -1200.36 ENERGY: 1524300 6391.3270 12189.1468 5077.5836 279.4691 -113363.4915 1193.0784 3.8673 0.0000 35185.5765 -53043.4427 308.2741 -88229.0193 -52854.4544 308.9520 -11974.0192 238.1938 455414.3549 -12.0687 -12.5841 LDB: ============= START OF LOAD BALANCING ============== 35508.8 LDB: TIME 35508.8 LOAD: AVG 1.54901 MAX 1.6153 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26652 LDB: TIME 35508.8 LOAD: AVG 1.54901 MAX 1.6153 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26652 LDB: ============== END OF LOAD BALANCING =============== 35508.8 SMD 1524400 -21.8492 -7.65578 -10.5435 0 -0 47.072 PRESSURE: 1524400 -12153 106.736 177.088 106.736 -12296.7 -226.888 151.722 -238.798 -13997.1 GPRESSURE: 1524400 -62.7653 185.229 -60.4001 -69.3648 -230.487 -4.61937 58.2133 -33.6453 -1818.17 PRESSAVG: 1524400 784.382 117.668 143.31 117.668 467.918 -45.0807 116.752 -59.5994 -1223.17 GPRESSAVG: 1524400 785.495 117.26 147.706 109.18 458.793 -50.3871 107.617 -53.6614 -1221.13 ENERGY: 1524400 6412.8270 12288.3765 5073.1230 242.5622 -113117.1402 1022.7841 4.2762 0.0000 35054.7986 -53018.3926 307.1283 -88073.1912 -52831.2744 309.0574 -12815.5782 -703.8084 456892.7408 9.7113 7.7184 SMD 1524500 -21.8954 -7.47709 -10.2355 0 -0 25.6001 PRESSURE: 1524500 -11557.9 61.4795 192.187 61.4795 -11815.3 66.1168 158.439 47.0983 -12969.7 GPRESSURE: 1524500 862.818 122.91 18.6896 -72.3723 506.508 192.151 52.9743 80.3165 -797.529 PRESSAVG: 1524500 671.531 16.0879 33.8581 16.0879 423.795 -43.681 3.89961 -58.9579 -1043.18 GPRESSAVG: 1524500 676.638 15.3673 34.1961 26.0567 427.146 -34.2679 3.25879 -58.2906 -1053.05 ENERGY: 1524500 6368.3934 12288.8598 5050.6533 243.3398 -113634.0026 1328.0349 5.1496 0.0000 35296.6755 -53052.8963 309.2475 -88349.5718 -52869.4734 308.6416 -12114.2939 190.5991 455141.1506 17.3821 16.9107 SMD 1524600 -22.0277 -7.49075 -10.36 0 -0 34.1827 PRESSURE: 1524600 -11908 28.4993 422.107 28.4993 -12665 426.931 402.05 423.823 -13590.5 GPRESSURE: 1524600 327.919 -27.8663 292.004 35.2219 -244.489 325.343 286.833 246.677 -1715.41 PRESSAVG: 1524600 786.325 0.475726 14.4196 0.475726 464.555 65.7921 -15.2444 52.4814 -1123.63 GPRESSAVG: 1524600 787.041 -12.8567 19.1047 11.045 463.751 65.4816 -20.225 48.7784 -1125.76 ENERGY: 1524600 6400.0201 12194.6172 5004.6848 250.2151 -113249.3691 907.2044 2.1033 0.0000 35368.7943 -53121.7300 309.8794 -88490.5243 -52931.9788 309.0086 -12721.1765 -543.9941 456613.2177 42.4184 41.6759 SMD 1524700 -21.6661 -7.21442 -10.4737 0 -0 42.0137 PRESSURE: 1524700 -11393.5 136.859 401.98 136.859 -11763.8 -178.26 390.654 -181.377 -13485.2 GPRESSURE: 1524700 886.487 129.223 198.359 48.2387 719.994 -132.647 189.561 -117.117 -1287.24 PRESSAVG: 1524700 641.466 61.8758 174.41 61.8758 511.022 28.6179 162.547 24.7998 -1136.87 GPRESSAVG: 1524700 629.185 60.2452 166.473 54.3129 513.551 26.8153 171.077 17.8813 -1128.79 ENERGY: 1524700 6386.9972 12300.3671 5031.6502 238.2096 -113618.0329 1277.6130 0.5248 0.0000 35135.4178 -53247.2532 307.8347 -88382.6710 -53064.3300 308.9051 -12214.1813 106.4144 455266.5014 5.2073 4.6478 SMD 1524800 -21.5328 -7.66233 -10.1768 0 -0 21.3178 PRESSURE: 1524800 -11296.8 32.8427 658.823 32.8427 -11892.3 -173.996 645.505 -178.744 -13499 GPRESSURE: 1524800 858.941 240.847 173.51 98.5164 503.366 75.2784 362.277 87.2006 -1197.74 PRESSAVG: 1524800 738.813 55.7357 85.5314 55.7357 435.338 4.23011 73.7807 2.59047 -1249.65 GPRESSAVG: 1524800 736.601 69.9918 87.4157 51.5782 443.79 7.76535 68.9521 2.40898 -1251.76 ENERGY: 1524800 6353.3825 12256.7679 5032.4350 260.3007 -113704.4691 1455.9304 1.1049 0.0000 35077.6521 -53266.8955 307.3286 -88344.5477 -53076.5053 308.3958 -12229.4010 54.8550 454451.1490 -25.1648 -23.7910 SMD 1524900 -21.4895 -8.13944 -9.6228 0 0 -17.2447 PRESSURE: 1524900 -11003.6 213.866 461.185 213.866 -11450.9 -18.4536 445.57 -25.1555 -13460.3 GPRESSURE: 1524900 1239.58 -27.9666 196.047 297.98 664.322 78.27 177.207 55.3255 -1025.68 PRESSAVG: 1524900 786.689 51.0295 150.836 51.0295 444.067 -4.70986 133.467 -10.7912 -1313.69 GPRESSAVG: 1524900 796.687 51.7527 141.599 58.018 428.622 -2.58397 132.365 -2.14683 -1309.28 ENERGY: 1524900 6377.6718 12242.4092 5062.7300 250.7350 -113606.0545 1316.0911 1.5078 0.0000 35105.2046 -53249.7050 307.5700 -88354.9096 -53060.7778 308.4201 -11971.5918 292.7412 454901.9852 -27.6458 -27.9911 SMD 1525000 -21.1077 -8.05378 -9.32679 0 0 -37.8809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1525000 -11387.5 356.974 -177.052 356.974 -11888.9 163.974 -181.388 155.459 -13594.2 GPRESSURE: 1525000 819.381 1.44444 -176.158 183.38 510.705 177.773 -166.73 9.72036 -1121.72 PRESSAVG: 1525000 859.382 25.298 48.5335 25.298 444.524 42.7242 42.6489 36.0474 -1216.04 GPRESSAVG: 1525000 860.821 13.7203 57.7975 28.15 444.895 46.6931 58.0912 21.6808 -1220.49 TIMING: 1525000 CPU: 35480.7, 0.0232371/step Wall: 35480.7, 0.0232371/step, 28.8849 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1525000 6392.6090 12280.8065 5028.7402 258.2054 -113520.5912 1143.9610 1.2231 0.0000 35281.6368 -53133.4092 309.1158 -88415.0460 -52945.7618 308.9424 -12290.2095 69.4546 454622.9217 29.2901 28.4084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1525000 WRITING COORDINATES TO DCD FILE AT STEP 1525000 WRITING COORDINATES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART VELOCITIES SMD 1525100 -21.3329 -8.14089 -8.63407 0 0 -86.0799 PRESSURE: 1525100 -11227.3 -153.843 -130.604 -153.843 -11694.5 -215.364 -142.937 -235.521 -12975.2 GPRESSURE: 1525100 910.133 -222.624 -184.249 19.3923 385.289 -210.274 -327.725 -16.9235 -892.784 PRESSAVG: 1525100 775.67 38.217 118.599 38.217 337.778 -13.6243 112.966 -31.0395 -1126.92 GPRESSAVG: 1525100 777.992 40.9933 117.711 32.1021 344.349 -33.8609 110.861 -26.9083 -1132.44 ENERGY: 1525100 6402.9003 12120.4854 5042.9950 259.6041 -113701.2101 1528.5327 3.9336 0.0000 35196.3615 -53146.3977 308.3686 -88342.7592 -52957.4971 309.2523 -11965.6550 134.2126 454418.5035 -4.4916 -3.3678 SMD 1525200 -21.3436 -8.40196 -8.10469 0 0 -122.93 PRESSURE: 1525200 -11510.8 142.472 20.9807 142.472 -12076.7 40.8273 8.64339 17.1657 -13314.6 GPRESSURE: 1525200 775.06 142.768 101.556 -7.38333 -5.91187 27.1074 -59.6181 -89.2785 -1183.75 PRESSAVG: 1525200 885.196 16.2904 64.531 16.2904 235.029 -4.90292 53.7414 -25.6038 -1117.86 GPRESSAVG: 1525200 881.957 19.2718 70.5494 11.0989 236.141 -0.333344 46.3772 -24.6301 -1111.97 ENERGY: 1525200 6466.0534 12106.3810 5017.7086 231.4103 -113437.1388 1166.0739 3.7870 0.0000 35279.5068 -53166.2177 309.0971 -88445.7245 -52980.4212 308.9261 -12300.6844 -138.2001 456041.0302 0.7880 2.0409 SMD 1525300 -20.7573 -8.72426 -8.46919 0 0 -97.6744 PRESSURE: 1525300 -11741.6 92.7478 -215.772 92.7478 -11799.5 -120.158 -233.867 -135.715 -13449 GPRESSURE: 1525300 846.094 37.9853 -83.1521 24.078 241.948 -152.392 -121.087 -218.252 -1356.17 PRESSAVG: 1525300 755.178 111.138 92.1854 111.138 385.921 -56.5178 77.9489 -75.426 -1105.61 GPRESSAVG: 1525300 760.99 118.281 91.2228 110.699 385.263 -51.7819 91.3015 -79.5214 -1105.59 ENERGY: 1525300 6367.0023 12318.3521 5092.2754 253.6664 -113338.4141 1018.6451 4.1953 0.0000 35111.6144 -53172.6631 307.6261 -88284.2774 -52988.3490 308.8263 -12330.0383 -89.3756 456728.0349 11.8296 13.5531 SMD 1525400 -21.0733 -8.52481 -8.25471 0 0 -112.645 PRESSURE: 1525400 -11651.7 132.002 -37.5349 132.002 -12057 -167.297 -59.5643 -180.756 -13252 GPRESSURE: 1525400 506.212 148.484 -110.431 121.084 521.655 -187.613 -89.7299 -189.752 -1222.39 PRESSAVG: 1525400 775.051 83.784 99.5594 83.784 367.419 -62.3881 80.1914 -74.4671 -1046.05 GPRESSAVG: 1525400 773.538 80.5091 95.2606 84.9578 357.768 -55.1225 69.7294 -65.1317 -1051.5 ENERGY: 1525400 6347.5811 12333.4719 5040.3455 221.3354 -113569.2199 1286.5210 4.0560 0.0000 35165.5345 -53170.3744 308.0985 -88335.9088 -52986.3786 309.7192 -12320.2257 -64.8399 455812.2833 32.1414 26.6018 SMD 1525500 -20.7745 -8.27271 -9.18409 0 0 -48.1427 PRESSURE: 1525500 -11401.4 -295.151 -70.0579 -295.151 -12319.5 184.094 -87.0763 171.946 -13170.5 GPRESSURE: 1525500 885.094 -69.3906 198.594 -140.775 34.8227 290.589 61.8243 69.5109 -1069.66 PRESSAVG: 1525500 899.886 93.3704 110.639 93.3704 333.641 -41.1852 92.1332 -56.2964 -1158.31 GPRESSAVG: 1525500 894.396 90.623 107.537 93.213 337.274 -42.21 101.141 -56.9255 -1158.67 ENERGY: 1525500 6309.8940 12333.7192 5020.8557 247.9830 -113426.4492 1190.5196 3.2581 0.0000 35159.2439 -53160.9756 308.0434 -88320.2195 -52971.2157 308.4072 -12297.1696 -49.9155 456385.4386 25.0739 24.3346 SMD 1525600 -20.9845 -7.99166 -10.015 0 -0 9.52151 PRESSURE: 1525600 -11966.6 -145.555 -252.924 -145.555 -12237.1 -274.304 -267.012 -282.873 -13415.5 GPRESSURE: 1525600 162.061 124.099 -53.9204 120.984 58.3467 -135.631 33.8339 -177.55 -1454.61 PRESSAVG: 1525600 739.93 -55.9272 41.8564 -55.9272 317.811 -30.3992 27.5883 -40.2767 -1167.97 GPRESSAVG: 1525600 738.357 -45.567 50.9617 -52.8228 320.975 -36.3031 19.7185 -43.1067 -1168.85 ENERGY: 1525600 6471.6159 12255.5548 5001.2643 236.0050 -113294.9568 1031.6364 2.8359 0.0000 35095.1103 -53200.9341 307.4815 -88296.0444 -53017.4981 307.6978 -12539.7499 -411.3994 457073.3532 -36.7417 -36.5067 SMD 1525700 -21.4104 -7.0322 -10.2161 0 -0 23.4227 PRESSURE: 1525700 -11816.3 -229.753 -107.189 -229.753 -12044.6 -129.485 -124.723 -129.009 -13692.1 GPRESSURE: 1525700 428.378 30.9011 -131.092 2.26217 339.894 -264.741 -193.119 81.8317 -1800.9 PRESSAVG: 1525700 853.449 83.2488 6.45234 83.2488 434.67 -59.0744 -12.4727 -63.269 -1167.4 GPRESSAVG: 1525700 845.13 60.4953 -0.748953 80.3467 440.162 -52.0736 -13.2656 -54.0588 -1165.1 ENERGY: 1525700 6421.8342 12213.2498 5049.9032 250.6761 -113242.3618 1098.7006 3.5134 0.0000 35067.4497 -53137.0348 307.2392 -88204.4845 -52955.7021 308.2361 -12517.6755 -344.2104 456706.6729 40.2402 40.0639 SMD 1525800 -21.5314 -6.52494 -10.4455 0 -0 39.2882 PRESSURE: 1525800 -11543.2 -15.268 73.7325 -15.268 -12212.8 63.58 51.2942 63.3509 -13200.6 GPRESSURE: 1525800 870.744 220.256 84.0681 161.932 410.591 -137.784 109.659 42.2035 -1013.34 PRESSAVG: 1525800 676.768 76.3806 53.4038 76.3806 435.545 23.7776 39.4855 23.5796 -1167.63 GPRESSAVG: 1525800 686.541 83.7493 57.6264 76.7455 434.976 19.0977 40.7399 24.1415 -1170.8 ENERGY: 1525800 6386.5198 12305.5636 5031.4029 243.3989 -113680.3479 1322.9617 3.2261 0.0000 35242.9786 -53144.2963 308.7771 -88387.2749 -52958.5564 308.4775 -12318.8509 89.3305 456391.6057 -18.4381 -16.4283 SMD 1525900 -21.4717 -7.31538 -10.8629 0 -0 68.2187 PRESSURE: 1525900 -11196.9 -123.756 -18.6826 -123.756 -11803.5 -26.004 -43.8868 -22.5302 -13222.2 GPRESSURE: 1525900 745.182 314.222 153.769 62.9073 523.356 -196.44 59.8463 80.9417 -1214.73 PRESSAVG: 1525900 668.121 40.5623 40.7791 40.5623 392.575 58.7092 17.9039 59.7461 -1012.77 GPRESSAVG: 1525900 674.802 49.0273 42.9336 36.0072 378.87 65.2221 8.45058 48.4357 -1016.14 ENERGY: 1525900 6376.1370 12125.9056 5003.0102 247.0609 -113135.5250 1158.3972 2.2536 0.0000 35025.6598 -53197.1007 306.8730 -88222.7605 -53015.5230 308.6157 -12074.1971 17.9367 456067.8507 15.9770 12.5103 SMD 1526000 -21.3845 -7.75254 -10.5607 0 -0 47.1578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1526000 -10889.8 -178.269 -48.506 -178.269 -12316.7 -84.1645 -79.1226 -73.0793 -12493.6 GPRESSURE: 1526000 1128.82 22.3419 -132.978 -124.408 215.601 -12.0214 -179.421 21.3487 -703.499 PRESSAVG: 1526000 828.263 129.094 90.8366 129.094 304.129 48.2455 64.7594 55.567 -1152.37 GPRESSAVG: 1526000 829.192 122.382 88.0555 138.902 301.381 47.8909 70.067 56.9488 -1147.71 TIMING: 1526000 CPU: 35503.9, 0.0231559/step Wall: 35503.9, 0.0231559/step, 28.7776 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1526000 6328.8798 12210.3125 5012.6484 245.2576 -113282.0429 1097.4470 3.4387 0.0000 35256.1815 -53127.8774 308.8927 -88384.0589 -52945.0743 309.0644 -11900.0509 213.6411 455075.7205 -6.6588 -5.7113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1526000 WRITING COORDINATES TO DCD FILE AT STEP 1526000 WRITING COORDINATES TO RESTART FILE AT STEP 1526000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1526000 FINISHED WRITING RESTART VELOCITIES SMD 1526100 -21.4537 -7.64514 -10.4616 0 -0 40.1994 PRESSURE: 1526100 -11637.2 125.999 371.607 125.999 -11967.2 -90.0707 347.107 -80.8133 -13155.8 GPRESSURE: 1526100 425.326 281.033 -21.6471 134.92 536.631 72.6488 177.352 -50.0878 -1239.83 PRESSAVG: 1526100 749.855 21.8828 91.9196 21.8828 317.022 18.056 63.5786 26.3998 -1165.15 GPRESSAVG: 1526100 742.644 18.6084 90.6998 23.8675 321.469 11.1561 58.426 38.1234 -1163.65 ENERGY: 1526100 6353.2638 12261.2643 5001.3664 255.6121 -113240.3973 1083.3807 2.5249 0.0000 35107.0597 -53175.9254 307.5862 -88282.9851 -52992.2671 307.9031 -12253.4024 -92.6237 455539.0917 -32.7591 -33.1797 SMD 1526200 -21.6829 -7.53705 -10.748 0 -0 60.0289 PRESSURE: 1526200 -11584.8 -58.4925 248.095 -58.4925 -12004.8 326.463 221.184 330.934 -13406.7 GPRESSURE: 1526200 405.574 -42.828 -15.6765 55.5182 198.604 121.431 78.9201 157.923 -1467.68 PRESSAVG: 1526200 714.43 36.3205 80.6747 36.3205 442.974 30.4911 56.6027 38.635 -1179.26 GPRESSAVG: 1526200 713.106 36.4069 74.9223 31.8585 444.862 30.1937 57.5583 35.7982 -1178.25 ENERGY: 1526200 6397.3774 12226.7898 5078.6311 250.3604 -113332.4965 1080.4495 2.1190 0.0000 35143.9548 -53152.8146 307.9095 -88296.7694 -52970.5012 308.9858 -12332.1024 -287.8327 454967.6402 -7.2843 -6.7619 SMD 1526300 -22.0103 -7.20195 -10.8881 0 -0 69.6922 PRESSURE: 1526300 -12152.7 -197.765 408.46 -197.765 -11790.5 169.945 383.66 176.423 -13501.4 GPRESSURE: 1526300 322.383 -111.626 291.099 -5.89036 196.24 326.567 308.782 240.39 -1672.18 PRESSAVG: 1526300 654.106 -37.3114 78.7231 -37.3114 356.159 83.7565 54.5501 87.9778 -1042.42 GPRESSAVG: 1526300 662.547 -37.3615 86.5978 -32.9088 354.049 83.5182 58.7817 85.6877 -1049.92 ENERGY: 1526300 6367.1484 12267.1204 5069.5698 251.3976 -112963.9243 820.3156 2.4857 0.0000 35054.6576 -53131.2292 307.1271 -88185.8868 -52943.4287 307.9440 -12481.5091 -384.5183 455607.0467 -10.7180 -11.1078 SMD 1526400 -22.0485 -6.95404 -10.8606 0 -0 67.7124 PRESSURE: 1526400 -11255.7 -28.2077 355.508 -28.2077 -11548.3 270.397 318.648 280.13 -12480.1 GPRESSURE: 1526400 1044.01 -144.007 316.761 -72.2554 535.193 218.893 68.8759 176.681 -459.091 PRESSAVG: 1526400 705.788 38.1982 199.798 38.1982 328.135 51.0062 166.092 63.1923 -1056.42 GPRESSAVG: 1526400 703.331 41.8981 189.827 34.3234 332.144 63.403 170.195 44.1146 -1052.86 ENERGY: 1526400 6336.0924 12111.0996 5046.9000 258.9011 -113297.5654 1180.9090 3.4750 0.0000 35225.2788 -53134.9096 308.6220 -88360.1884 -52948.8450 308.4665 -11761.3731 373.3714 454003.2602 -7.4986 -5.7958 SMD 1526500 -21.8219 -6.68195 -11.0358 0 -0 79.8195 PRESSURE: 1526500 -11480.8 -147.625 114.519 -147.625 -11767 105.381 80.291 111.762 -12930.7 GPRESSURE: 1526500 909.056 -174.78 46.5811 -40.5151 311.818 -27.6644 60.5804 -81.053 -1169.5 PRESSAVG: 1526500 683.307 82.9891 167.379 82.9891 361.287 18.3912 131.747 26.1213 -965.024 GPRESSAVG: 1526500 681.326 90.302 169.738 79.5622 366.298 4.40106 127.285 37.8544 -959.635 ENERGY: 1526500 6305.5416 12271.3816 5029.8345 236.8584 -113473.0305 1185.5427 3.2226 0.0000 35332.3913 -53108.2578 309.5604 -88440.6491 -52918.5029 308.7670 -12059.4935 17.1234 454730.6875 26.5231 29.3293 SMD 1526600 -22.1082 -6.70149 -10.809 0 -0 63.9897 PRESSURE: 1526600 -11210.7 178.624 462.881 178.624 -11388.8 -35.1382 434.078 -36.3553 -12404.8 GPRESSURE: 1526600 1192.41 165.825 450.293 290.38 735.01 -127.894 209.282 42.2155 -521.805 PRESSAVG: 1526600 626.426 83.3117 180.576 83.3117 424.775 -13.1704 147.506 -13.015 -1088.35 GPRESSAVG: 1526600 628.349 78.7984 179.917 95.7752 425.332 -9.29424 157.113 -6.3668 -1093.84 ENERGY: 1526600 6373.2601 12227.8273 5050.8434 247.4322 -113269.4986 1211.3797 2.3414 0.0000 35002.0748 -53154.3397 306.6664 -88156.4144 -52967.8524 308.2832 -11668.1198 468.5381 454485.5375 -12.3838 -13.3863 SMD 1526700 -22.1625 -6.97299 -10.3702 0 -0 33.4315 PRESSURE: 1526700 -11211.4 -167.414 318.712 -167.414 -12474 232.377 300.383 228.32 -13083.1 GPRESSURE: 1526700 790.541 -75.2529 313.65 28.0053 303.216 11.8239 243.869 11.8906 -925.728 PRESSAVG: 1526700 790.23 122.074 234.672 122.074 278.633 20.0449 214.735 20.6004 -1034.79 GPRESSAVG: 1526700 785.274 115.708 232.182 115.334 281.944 16.6642 209.255 21.8277 -1033.09 ENERGY: 1526700 6376.3991 12372.8284 5064.1718 234.8009 -113371.1956 1019.6126 1.2278 0.0000 35176.9568 -53125.1982 308.1986 -88302.1550 -52934.8073 308.5884 -12256.1855 56.0096 455061.8330 11.3581 11.3774 SMD 1526800 -21.8277 -6.93399 -10.5376 0 -0 44.9953 PRESSURE: 1526800 -11772.7 17.7423 181.894 17.7423 -12139 111.306 163.311 108.6 -12984.9 GPRESSURE: 1526800 792.359 88.4538 57.7844 181.114 571.951 -10.5283 226.62 68.4828 -699.877 PRESSAVG: 1526800 691.185 113.148 103.738 113.148 353.85 57.3579 85.3079 55.663 -1053.5 GPRESSAVG: 1526800 692.12 121.581 118.547 96.0876 351.098 67.6201 85.0444 49.9366 -1059.15 ENERGY: 1526800 6300.2007 12191.9628 5021.4651 239.1978 -113448.2037 1282.9744 0.7358 0.0000 35208.6194 -53203.0477 308.4760 -88411.6671 -53018.8163 308.4499 -12298.8543 221.4775 454641.4362 -2.8229 -5.3116 SMD 1526900 -21.5788 -7.15011 -10.435 0 -0 37.7936 PRESSURE: 1526900 -11684.1 203.379 -12.1186 203.379 -12194.4 -1.19704 -34.8696 2.77324 -12788.5 GPRESSURE: 1526900 934.286 123.659 50.3005 375.368 514.117 212.979 -148.345 -72.4986 -683.488 PRESSAVG: 1526900 688.415 120.284 225.169 120.284 395.071 42.0448 205.324 43.8581 -1062.09 GPRESSAVG: 1526900 698.228 109.761 213.216 139.614 386.5 37.7164 208.805 44.6494 -1065.08 ENERGY: 1526900 6417.4737 12291.1794 4986.1123 249.9903 -113393.6696 1188.2194 1.1633 0.0000 35095.6493 -53163.8818 307.4863 -88259.5312 -52984.0653 309.0502 -12222.3089 254.9716 455253.6938 7.1335 6.5502 SMD 1527000 -21.6921 -7.09338 -10.3911 0 -0 34.6794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1527000 -12193.6 -56.162 275.263 -56.162 -12152.1 101.96 264.76 100.219 -13629.6 GPRESSURE: 1527000 96.9545 -97.7145 319.859 -84.7594 254.571 174.59 111.368 149.063 -1440.97 PRESSAVG: 1527000 750.665 128.646 194.938 128.646 445.681 -6.27227 180.082 -4.49309 -1121.87 GPRESSAVG: 1527000 745.236 126.706 198.298 130.318 448.51 -10.9045 167.934 0.901061 -1119.9 TIMING: 1527000 CPU: 35527.1, 0.0231805/step Wall: 35527.1, 0.0231805/step, 28.8018 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1527000 6488.0500 12121.8523 4977.5528 243.9178 -113061.2928 1090.6027 1.3174 0.0000 35056.9113 -53081.0885 307.1469 -88137.9997 -52898.7532 307.8862 -12658.4156 -363.1490 456101.8543 24.8245 24.6157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1527000 WRITING COORDINATES TO DCD FILE AT STEP 1527000 WRITING COORDINATES TO RESTART FILE AT STEP 1527000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1527000 FINISHED WRITING RESTART VELOCITIES SMD 1527100 -21.5067 -7.13565 -10.7477 0 -0 59.3865 PRESSURE: 1527100 -11498.4 155.278 -189.939 155.278 -11936.8 183.259 -207.453 180.749 -12627.1 GPRESSURE: 1527100 763.789 14.0201 -140.238 187.01 478.959 -48.7376 -97.0028 156.482 -406.952 PRESSAVG: 1527100 684.991 47.6166 169.197 47.6166 313.238 55.0342 159.103 52.049 -1026.86 GPRESSAVG: 1527100 681.423 47.8307 169.274 37.7125 311.745 57.4024 162.67 39.1291 -1025.19 ENERGY: 1527100 6382.1800 12181.3720 5046.2006 264.0819 -113696.2443 1431.8829 0.9629 0.0000 35388.1191 -53001.4448 310.0487 -88389.5639 -52809.4200 308.9842 -12020.7738 278.5986 455383.9162 -9.5433 -10.6749 SMD 1527200 -21.9968 -6.95977 -10.8655 0 -0 67.4976 PRESSURE: 1527200 -11484.8 255.941 216.317 255.941 -11837 -288.534 198.556 -298.378 -12329.3 GPRESSURE: 1527200 615.341 51.295 268.935 252.692 156.581 -393.882 31.5086 -237.875 -486.988 PRESSAVG: 1527200 751.407 138.183 163.832 138.183 417.53 -131.795 144.747 -133.215 -1171.31 GPRESSAVG: 1527200 756.422 139.058 162.505 139.995 420.696 -138.849 145.673 -126.215 -1173.2 ENERGY: 1527200 6464.3113 12275.1025 5057.3319 252.6369 -113283.8584 1077.5498 1.2363 0.0000 35217.9006 -52937.7891 308.5573 -88155.6897 -52757.7177 309.6569 -11883.7141 94.9781 455715.5099 -0.7917 1.3046 SMD 1527300 -22.5015 -6.60909 -10.6669 0 -0 53.6335 PRESSURE: 1527300 -11255 259.245 402.201 259.245 -11295.2 -330.089 384.545 -332.32 -12947.7 GPRESSURE: 1527300 841.918 76.6856 287.624 280.567 460.934 -381.145 198.947 -297.003 -994.135 PRESSAVG: 1527300 657.538 169.355 200.351 169.355 422.504 -146.77 180.867 -153.866 -1012.66 GPRESSAVG: 1527300 659.801 183.348 205.78 170.735 415.603 -137.202 175.822 -150.76 -1008.51 ENERGY: 1527300 6481.3631 12156.8916 5063.9699 248.0625 -113271.2730 1248.4445 1.3460 0.0000 35175.8811 -52895.3142 308.1892 -88071.1953 -52720.1578 309.3514 -11832.6300 102.9056 455292.5915 22.4616 22.2992 SMD 1527400 -22.1099 -6.68067 -10.5482 0 -0 45.3128 PRESSURE: 1527400 -11213.4 269.271 115.494 269.271 -11509.2 -162.143 110.93 -178.693 -13098.1 GPRESSURE: 1527400 748.927 145.727 94.2729 139.608 467.329 -90.2112 15.5345 -310.541 -799.429 PRESSAVG: 1527400 717.958 117.188 143.1 117.188 406.951 -57.4741 132.481 -69.7979 -1161.36 GPRESSAVG: 1527400 723.057 110.036 143.393 119.196 404.815 -63.8521 121.964 -64.271 -1156.28 ENERGY: 1527400 6473.6309 12268.6862 5072.6507 243.3350 -113447.3756 1266.5095 1.2661 0.0000 35277.4917 -52843.8055 309.0794 -88121.2972 -52648.9553 309.5330 -11940.2330 138.9424 455193.2184 -12.1499 -9.4685 SMD 1527500 -21.7156 -6.75614 -10.1304 0 -0 16.2144 PRESSURE: 1527500 -11350.6 -1.07945 122.774 -1.07945 -12053.8 -125.004 125.083 -148.005 -13061.5 GPRESSURE: 1527500 680.136 180.869 2.86011 -31.5676 25.1724 -195.485 114.544 -180.105 -978.898 PRESSAVG: 1527500 782.348 101.14 168.63 101.14 353.942 -5.84233 162.689 -26.6128 -1154.4 GPRESSAVG: 1527500 779.439 99.1254 167.939 86.3169 370.014 -12.8015 169.674 -40.8226 -1160.29 ENERGY: 1527500 6395.4656 12352.0324 5098.1131 253.1470 -113285.5640 1166.6165 2.0198 0.0000 35075.5629 -52942.6066 307.3103 -88018.1694 -52755.5193 308.7037 -12155.3128 -91.1967 455517.8038 -6.0362 -3.6109 SMD 1527600 -21.6618 -7.20445 -10.1287 0 -0 16.0267 PRESSURE: 1527600 -11440.4 167.854 175.034 167.854 -11760.4 -439.373 181.649 -461.511 -13012.7 GPRESSURE: 1527600 700.583 213.695 81.503 55.1881 352.452 -160.83 135.709 -292.266 -1006.28 PRESSAVG: 1527600 738.574 62.2823 184.052 62.2823 446.496 -225.274 190.548 -247.01 -1180.56 GPRESSAVG: 1527600 738.911 56.8077 179.425 80.8123 441.461 -224.383 196.38 -234.136 -1178.93 ENERGY: 1527600 6518.9722 12311.5804 5055.7537 244.4854 -113528.5140 1254.5327 2.4876 0.0000 35314.9565 -52825.7455 309.4077 -88140.7020 -52635.9265 309.1097 -12071.1431 15.5839 454382.0152 1.5044 0.4819 SMD 1527700 -21.5509 -6.89506 -10.1974 0 -0 20.7317 PRESSURE: 1527700 -11542.1 13.7081 73.0751 13.7081 -11947.4 -500.342 71.5562 -513.707 -13725.6 GPRESSURE: 1527700 909.946 -111.081 16.2556 -15.1141 554.38 -137.325 57.4103 -270.646 -1413.79 PRESSAVG: 1527700 832.495 34.4619 119.94 34.4619 415.58 -243.386 123.551 -263.692 -1276.17 GPRESSAVG: 1527700 832.976 40.8005 126.18 26.3701 426.089 -237.44 117.429 -274.567 -1275.4 ENERGY: 1527700 6358.8387 12256.6339 5022.8098 233.8415 -113341.8207 1114.3893 0.9275 0.0000 35431.4774 -52922.9025 310.4286 -88354.3799 -52734.0421 310.0214 -12405.0076 16.8465 454292.8938 -9.3664 -5.4444 SMD 1527800 -22.0618 -7.27454 -10.432 0 -0 36.9635 PRESSURE: 1527800 -11484.2 464.031 296.503 464.031 -11920.6 -27.9932 282.705 -29.5439 -12997.6 GPRESSURE: 1527800 978.145 276.467 170.626 164.492 589.959 260.265 167.077 -57.8928 -893.538 PRESSAVG: 1527800 718.219 65.8014 166.305 65.8014 382.589 -206.48 159.271 -213.402 -1231.43 GPRESSAVG: 1527800 717.586 66.2207 166.043 80.4358 372.872 -210.451 171.088 -210.392 -1231.38 ENERGY: 1527800 6379.2733 12335.4339 5038.9812 250.0506 -113472.0676 1237.5960 1.0020 0.0000 35312.5966 -52917.1341 309.3870 -88229.7307 -52742.6260 309.4263 -12134.1183 224.8553 454400.9380 -43.5421 -46.9727 SMD 1527900 -22.1734 -7.30359 -11.1006 0 -0 83.347 PRESSURE: 1527900 -11866.9 61.1008 -30.9069 61.1008 -12036.4 -56.5662 -50.6007 -63.7054 -13408.2 GPRESSURE: 1527900 538.074 -140.131 109.443 -66.1761 338.672 -48.4464 16.9891 23.5299 -1165.16 PRESSAVG: 1527900 859.221 59.2655 66.4129 59.2655 363.27 -139.787 50.7251 -143.9 -1130.8 GPRESSAVG: 1527900 854.792 61.3574 62.5832 40.9593 368.882 -145.004 65.1976 -151.726 -1134.69 ENERGY: 1527900 6393.9307 12222.1552 5025.7126 242.5619 -113358.8046 1059.5045 1.2269 0.0000 35538.8550 -52874.8577 311.3693 -88413.7127 -52683.3864 309.7592 -12437.1548 -96.1387 454039.3188 30.5622 29.6603 SMD 1528000 -21.9414 -6.82034 -11.2253 0 -0 91.9429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1528000 -11884.4 84.004 177.164 84.004 -12464.5 479.76 157.205 468.122 -13754.2 GPRESSURE: 1528000 374.805 80.8253 187.092 103.584 -222.108 343.224 141.939 319.165 -1698.58 PRESSAVG: 1528000 851.633 64.8772 10.5162 64.8772 379.578 0.55564 -7.29407 -8.89236 -1197.17 GPRESSAVG: 1528000 851.487 66.0071 8.95018 68.9204 365.865 1.4894 -16.3024 -8.81465 -1188.2 TIMING: 1528000 CPU: 35550.3, 0.0231944/step Wall: 35550.3, 0.0231944/step, 28.8126 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1528000 6588.2718 12273.9163 5085.8673 247.4501 -113352.1504 1175.4532 1.8265 0.0000 35146.3479 -52833.0173 307.9304 -87979.3652 -52654.5464 310.1474 -12700.9963 -515.2957 455500.1462 11.3473 9.7167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1528000 WRITING COORDINATES TO DCD FILE AT STEP 1528000 WRITING COORDINATES TO RESTART FILE AT STEP 1528000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1528000 FINISHED WRITING RESTART VELOCITIES SMD 1528100 -21.8198 -7.18689 -10.2922 0 -0 27.0442 PRESSURE: 1528100 -10740 -277.94 75.2609 -277.94 -12170 463.427 55.4383 457.607 -13068.5 GPRESSURE: 1528100 1339.89 24.2353 -58.0599 108.399 280.817 177.492 19.6233 198.112 -1005.6 PRESSAVG: 1528100 858.605 72.4872 24.5628 72.4872 291.35 54.3924 5.26632 46.8105 -1093.11 GPRESSAVG: 1528100 856.93 79.8345 25.6031 75.6843 293.196 67.7512 -4.13302 45.9405 -1100.58 ENERGY: 1528100 6447.3082 12205.5031 5083.0782 243.9488 -113327.9832 1206.2751 3.1479 0.0000 35275.0184 -52863.7035 309.0578 -88138.7220 -52675.7219 309.7372 -11992.8435 205.0331 454707.0530 18.9471 16.5139 SMD 1528200 -21.5464 -7.81625 -9.42131 0 0 -33.5372 PRESSURE: 1528200 -10808.5 -717.72 -75.3156 -717.72 -11482.8 119.325 -93.1048 116.299 -12762.5 GPRESSURE: 1528200 1062.99 -223.644 -63.0064 -278.794 563.675 -23.7926 -149.485 -13.5697 -1000.4 PRESSAVG: 1528200 802.172 3.43303 87.8216 3.43303 259.586 149.19 68.5226 147.639 -1138.36 GPRESSAVG: 1528200 794.143 -4.73097 90.9486 4.62072 269.76 143.409 72.6099 153.009 -1137.94 ENERGY: 1528200 6419.3240 12354.7887 5059.6341 243.7613 -113512.7845 1393.0480 1.8063 0.0000 35120.5479 -52919.8741 307.7044 -88040.4220 -52737.1121 309.3598 -11684.6121 208.7545 455280.6184 -25.5352 -24.6804 LDB: ============= START OF LOAD BALANCING ============== 35599.3 LDB: ============== END OF LOAD BALANCING =============== 35599.4 SMD 1528300 -20.9534 -8.0719 -9.2387 0 0 -46.2937 PRESSURE: 1528300 -11478.3 -171.579 -277.674 -171.579 -11176.4 -155.042 -285.003 -166.457 -12663.7 GPRESSURE: 1528300 771.609 43.4795 -191.903 121.907 701.039 -120.985 -240.11 -239.893 -563.675 PRESSAVG: 1528300 635.059 27.6833 -43.3956 27.6833 372.501 -5.42452 -52.0826 -11.4325 -1052.66 GPRESSAVG: 1528300 651.294 30.002 -42.7064 29.898 363.919 -8.60981 -60.9687 -7.39276 -1054.2 ENERGY: 1528300 6447.5021 12223.0886 5050.8055 245.1674 -113523.9930 1358.4328 1.1688 0.0000 35246.0192 -52951.8086 308.8037 -88197.8278 -52765.6717 309.3066 -11772.8010 302.9911 455519.7110 -15.0319 -12.9964 LDB: ============= START OF LOAD BALANCING ============== 35601.7 LDB: TIME 35601.7 LOAD: AVG 1.53966 MAX 1.58024 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25751 LDB: TIME 35601.7 LOAD: AVG 1.53966 MAX 1.58024 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25751 LDB: ============== END OF LOAD BALANCING =============== 35601.7 SMD 1528400 -21.3369 -7.94915 -8.73178 0 0 -81.5837 PRESSURE: 1528400 -11444.5 -191.146 -292.626 -191.146 -11386.3 -3.23724 -313.458 -17.4403 -13381.3 GPRESSURE: 1528400 763.927 31.2922 -179.124 15.5862 637.859 -30.475 -193.265 -18.9653 -1081.33 PRESSAVG: 1528400 762.92 84.3921 27.6277 84.3921 376.588 -39.0404 15.4704 -50.1745 -1171.63 GPRESSAVG: 1528400 765.663 82.2458 29.1444 79.0218 387.544 -29.9693 13.3161 -53.8056 -1169.95 ENERGY: 1528400 6376.3600 12292.3328 4984.9730 256.1059 -113388.9624 1170.0769 1.8195 0.0000 35461.6945 -52845.5998 310.6933 -88307.2943 -52660.7866 310.0696 -12070.6667 106.8196 455619.2481 -10.7071 -5.5813 SMD 1528500 -21.0032 -8.2171 -9.13719 0 0 -53.4857 PRESSURE: 1528500 -11342.8 207.483 -251.111 207.483 -11908.3 -237.737 -265.418 -248.893 -13169.2 GPRESSURE: 1528500 861.468 404.807 -134.479 276.732 467.893 155.587 100.505 -251.151 -1085.34 PRESSAVG: 1528500 682.921 145.857 -9.83647 145.857 437.668 -17.4743 -25.8804 -28.1557 -1021.23 GPRESSAVG: 1528500 679.426 150.315 -7.39995 135.684 439.289 -18.977 -12.292 -31.3715 -1016.92 ENERGY: 1528500 6324.6036 12300.1681 5090.8650 245.8290 -113219.5284 1144.8363 1.9829 0.0000 35301.1406 -52810.1029 309.2866 -88111.2435 -52625.4745 309.4080 -12140.0968 81.3396 455424.7792 33.1207 33.9310 SMD 1528600 -20.9152 -8.28615 -8.91505 0 0 -68.9895 PRESSURE: 1528600 -11868.8 17.0588 -462.459 17.0588 -12026.1 239.836 -468.792 234.501 -13469.1 GPRESSURE: 1528600 595.053 125.629 -5.67477 217.147 549.43 344.246 -238.738 14.4646 -1251.09 PRESSAVG: 1528600 649.937 79.5 47.6219 79.5 450.288 20.9371 39.0969 12.904 -1130.54 GPRESSAVG: 1528600 653.804 76.3178 43.2756 85.4883 447.718 19.7156 34.1393 10.964 -1140.04 ENERGY: 1528600 6415.9206 12311.1350 5071.1926 240.7836 -113415.3756 1267.0795 1.1094 0.0000 35315.0250 -52793.1299 309.4083 -88108.1549 -52605.0779 310.0562 -12454.6661 -35.5355 455222.9920 -10.1045 -12.8397 SMD 1528700 -20.6193 -8.48224 -8.70556 0 0 -83.6135 PRESSURE: 1528700 -11870.3 248.95 -195.081 248.95 -11916.6 1.88132 -198.015 -8.39437 -13257.8 GPRESSURE: 1528700 729.466 265.65 -114.526 154.628 504.058 -179.178 -213.946 -144.291 -1090.25 PRESSAVG: 1528700 657.731 143.521 46.6114 143.521 457.617 27.7899 45.0054 19.8652 -1098.06 GPRESSAVG: 1528700 654.372 141 44.1213 146.932 451.024 25.8464 45.1765 17.9298 -1092.39 ENERGY: 1528700 6490.7974 12269.7500 5089.6488 267.2832 -113556.2766 1239.5528 0.9283 0.0000 35369.4842 -52828.8318 309.8854 -88198.3161 -52639.6508 310.1030 -12348.2455 47.7577 455394.2451 5.7611 4.3343 SMD 1528800 -20.1234 -8.56522 -8.57896 0 0 -92.4793 PRESSURE: 1528800 -11110 -9.35515 161.006 -9.35515 -11828.6 77.8544 158.744 60.0606 -13064.1 GPRESSURE: 1528800 884.164 -155.269 192.382 81.3355 268.639 -88.8052 4.65838 132.872 -1144.15 PRESSAVG: 1528800 741.836 125.382 71.9459 125.382 500.572 -17.8414 66.5222 -30.5722 -1128.51 GPRESSAVG: 1528800 744.21 132.385 68.5433 118.924 488.763 -21.2366 69.8291 -33.8534 -1135.4 ENERGY: 1528800 6373.9236 12467.0960 5053.0093 247.6677 -113365.6319 1230.7028 1.9499 0.0000 35106.4758 -52884.8068 307.5811 -87991.2826 -52696.0027 310.2516 -12000.9130 2.8839 455655.8969 37.9657 32.5247 SMD 1528900 -19.9275 -8.61093 -8.09146 0 0 -126.42 PRESSURE: 1528900 -11866 150.601 45.3226 150.601 -11707.5 -30.2353 41.3241 -51.2306 -13633.6 GPRESSURE: 1528900 531.892 128.451 -88.4008 195.444 350.08 69.5681 92.9409 105.354 -1493.27 PRESSAVG: 1528900 767.46 100.301 -14.1343 100.301 359.782 106.313 -15.2868 86.4322 -1159.69 GPRESSAVG: 1528900 762.161 87.6166 -26.0565 114.687 372.131 112.391 -6.58801 98.4075 -1154.54 ENERGY: 1528900 6474.1550 12403.3915 5022.1308 223.5842 -113119.3058 943.4589 1.9520 0.0000 35214.0111 -52836.6223 308.5233 -88050.6334 -52651.0716 309.4439 -12402.3813 -203.7653 455872.5319 -10.8174 -6.7497 SMD 1529000 -19.9856 -8.63825 -7.69987 0 0 -153.697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1529000 -11422 53.1433 -55.8568 53.1433 -11178 22.725 -59.1486 -2.60181 -12623.7 GPRESSURE: 1529000 840.968 131.117 61.6524 72.3907 591.663 98.85 141.093 380.111 -594.14 PRESSAVG: 1529000 749.593 177.25 -6.86845 177.25 303.673 43.2036 -8.04871 19.5927 -1174.55 GPRESSAVG: 1529000 752.92 193.421 11.9636 163.999 306.913 36.3644 -14.131 20.4095 -1174.16 TIMING: 1529000 CPU: 35573.6, 0.0233336/step Wall: 35573.6, 0.0233337/step, 28.9791 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1529000 6417.3230 12180.5690 5026.1632 250.3684 -113249.9334 1152.8226 3.0875 0.0000 35371.5503 -52848.0495 309.9035 -88219.5998 -52669.1082 309.5074 -11741.2498 279.4970 455932.2406 -40.4292 -38.1092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1529000 WRITING COORDINATES TO DCD FILE AT STEP 1529000 WRITING COORDINATES TO RESTART FILE AT STEP 1529000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1529000 FINISHED WRITING RESTART VELOCITIES SMD 1529100 -20.0915 -8.60092 -8.06642 0 0 -128.298 PRESSURE: 1529100 -10893.7 454.754 267.16 454.754 -11763.6 145.465 261.651 118.658 -12804.1 GPRESSURE: 1529100 988.091 319.008 194.379 152.68 272.239 95.2567 161.828 55.8448 -990.991 PRESSAVG: 1529100 683.582 122.182 124.633 122.182 313.358 74.7024 120.833 49.2753 -961.412 GPRESSAVG: 1529100 690.095 114.81 123.426 122.523 300.183 85.4752 117.063 41.3919 -955.676 ENERGY: 1529100 6390.5056 12330.0036 5060.1799 258.7554 -113151.0713 1170.9503 2.5065 0.0000 35087.9752 -52850.1948 307.4190 -87938.1699 -52665.1226 309.9369 -11820.4745 89.7799 456497.7685 11.8427 11.5341 SMD 1529200 -20.1546 -8.25834 -8.16922 0 0 -121.225 PRESSURE: 1529200 -11489.5 132.538 172.233 132.538 -12247.3 -129.631 165.648 -152.501 -12936.3 GPRESSURE: 1529200 623.897 238.042 147.941 34.3197 336.893 -16.2747 212.058 -84.0916 -891.833 PRESSAVG: 1529200 786.598 142.695 91.1078 142.695 166.21 43.7563 82.6083 17.9203 -917.167 GPRESSAVG: 1529200 775.365 148.172 96.0759 135.396 177.49 40.312 81.7572 10.9095 -918.436 ENERGY: 1529200 6387.4659 12279.7881 5059.4716 251.7046 -113174.6239 1039.1727 1.9085 0.0000 35363.9156 -52791.1969 309.8366 -88155.1125 -52601.4900 309.5720 -12224.3484 22.9856 458098.0673 11.8805 11.4729 SMD 1529300 -20.2675 -8.39842 -8.32157 0 0 -110.71 PRESSURE: 1529300 -11445.9 176.103 139.466 176.103 -12059.1 408.903 131.161 401.501 -12914.9 GPRESSURE: 1529300 577.382 118.633 128.791 160.135 204.14 264.546 133.673 241.655 -843.462 PRESSAVG: 1529300 791.403 85.672 136.535 85.672 293.582 165.57 124.972 149.49 -1033.65 GPRESSAVG: 1529300 784.957 85.7393 132.796 86.16 288.997 169.903 120.685 158.228 -1032.47 ENERGY: 1529300 6446.3883 12308.1881 5028.6357 253.0582 -113203.0238 1194.4737 0.7436 0.0000 35081.2323 -52890.3039 307.3599 -87971.5362 -52703.5888 308.5416 -12139.9762 -20.6467 456771.8457 17.1131 13.8272 SMD 1529400 -20.1948 -8.73384 -8.00155 0 0 -133.014 PRESSURE: 1529400 -11114.6 -57.8602 -101.171 -57.8602 -12188.5 241.377 -107.577 233.782 -12940.6 GPRESSURE: 1529400 1036.31 -49.007 -185.424 38.5613 303.749 212.066 -147.96 230.79 -816.655 PRESSAVG: 1529400 816.873 196.172 28.4748 196.172 220.576 120.019 21.5461 110.323 -1142.15 GPRESSAVG: 1529400 818.583 190.596 28.0754 209.117 224.628 110.226 30.0751 114.148 -1141.54 ENERGY: 1529400 6419.8841 12219.8297 5111.6209 256.8550 -113458.5956 1387.0414 1.2433 0.0000 35180.5758 -52881.5454 308.2303 -88062.1212 -52691.8105 308.7606 -12081.2160 174.4671 455412.2928 -34.8990 -32.7752 SMD 1529500 -20.0492 -8.73346 -7.98764 0 0 -134.05 PRESSURE: 1529500 -11102.1 123.865 5.70815 123.865 -12032.5 82.5093 -0.388127 82.2441 -13152.3 GPRESSURE: 1529500 1090.86 112.459 77.0416 231.942 438.644 -115.394 -219.898 -40.7976 -993.485 PRESSAVG: 1529500 854.207 139.144 170.196 139.144 233.082 91.5006 165.959 87.4766 -1006.51 GPRESSAVG: 1529500 860.623 144.73 163.06 126.741 230.939 95.9435 167.547 86.3435 -1017.18 ENERGY: 1529500 6442.7773 12218.2919 5050.1203 258.1568 -113406.1069 1175.1400 1.8018 0.0000 35355.2996 -52904.5193 309.7611 -88259.8188 -52719.3490 309.3427 -12095.6399 178.6722 455347.4557 26.9265 24.7939 SMD 1529600 -20.1638 -8.99973 -8.64517 0 0 -88.4347 PRESSURE: 1529600 -11337.1 268.659 168.458 268.659 -11654.3 345.339 163.686 341.164 -13417 GPRESSURE: 1529600 742.005 236.125 51.4533 1.48096 331.537 114.685 184.651 89.064 -1390.95 PRESSAVG: 1529600 828.423 155.392 -59.7346 155.392 262.269 76.7158 -70.5872 75.8322 -1155.93 GPRESSAVG: 1529600 829.235 154.946 -58.419 163.649 259.212 76.6499 -78.5094 77.6644 -1151.61 ENERGY: 1529600 6480.8248 12311.5622 5032.2540 258.9399 -113309.1164 1185.2737 1.3166 0.0000 35108.9332 -52930.0119 307.6026 -88038.9451 -52756.8568 310.1986 -12136.1299 -105.8015 455927.8801 -21.7469 -21.0554 SMD 1529700 -20.4733 -8.47962 -8.1657 0 0 -121.818 PRESSURE: 1529700 -11409.9 307.296 36.9454 307.296 -11869.3 281.765 23.4079 279.043 -13039.5 GPRESSURE: 1529700 757.559 74.5636 -107.983 197.917 398.768 119.373 -142.7 60.1097 -965.04 PRESSAVG: 1529700 834.794 196.196 43.1981 196.196 342.022 -20.6181 33.7804 -23.7571 -1204.01 GPRESSAVG: 1529700 832.779 197.612 44.741 188.266 345.045 -17.8544 40.1296 -30.5128 -1195.02 ENERGY: 1529700 6378.5843 12291.9372 5039.6736 255.9817 -113094.3025 986.7707 1.5018 0.0000 35215.0293 -52924.8239 308.5322 -88139.8533 -52736.7174 309.2311 -12106.2411 63.7623 455716.5933 -9.0633 -5.7319 SMD 1529800 -20.6745 -8.48201 -7.54596 0 0 -164.946 PRESSURE: 1529800 -11242.9 111.352 -180.129 111.352 -11923.5 -42.3501 -183.387 -36.0672 -12981.3 GPRESSURE: 1529800 768.915 53.8855 -8.02001 43.2791 280.623 -130.172 40.076 49.7012 -991.541 PRESSAVG: 1529800 854.815 214.257 47.8791 214.257 329.774 -38.5776 39.6626 -33.6946 -1177.09 GPRESSAVG: 1529800 859.179 210.35 56.998 222.839 328.774 -38.4696 45.1873 -20.8773 -1185.29 ENERGY: 1529800 6425.9176 12300.7946 5056.6884 244.1968 -113470.3372 1233.0580 1.2038 0.0000 35180.6464 -53027.8317 308.2309 -88208.4781 -52841.8645 309.3321 -12049.2338 19.3323 455469.5284 2.5001 0.8865 SMD 1529900 -20.43 -8.88256 -7.8466 0 0 -144.127 PRESSURE: 1529900 -11638.8 521.59 404.129 521.59 -11938.6 287.887 409.034 286.933 -13332 GPRESSURE: 1529900 491.012 249.494 345.765 323.486 313.366 91.686 439.223 167.928 -1174.72 PRESSAVG: 1529900 791.216 233.295 57.3421 233.295 327.942 19.4515 56.5652 24.1466 -1124.81 GPRESSAVG: 1529900 790.986 236.135 62.2576 237.209 329.073 12.5552 47.8474 15.5949 -1131.6 ENERGY: 1529900 6394.8747 12219.4287 5013.2648 255.2431 -113289.6600 1145.9716 1.3868 0.0000 35233.0685 -53026.4218 308.6902 -88259.4903 -52840.2099 308.3581 -12303.1631 -123.4462 456310.8477 -1.8855 -3.8463 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1530000 -19.8898 -8.77573 -8.20886 0 0 -119.027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1530000 -11384 102.255 -466.816 102.255 -12066.9 -310.272 -468.317 -313.204 -13064.1 GPRESSURE: 1530000 810.022 245.1 -446.875 47.2864 493.98 -316.144 -235.358 -370.125 -1091.12 PRESSAVG: 1530000 774.049 193.993 -11.1191 193.993 342.155 -95.4473 -10.3022 -98.9438 -1118.32 GPRESSAVG: 1530000 778.582 195.398 -26.6988 184.624 341.85 -92.4788 -13.8202 -82.0123 -1111.84 TIMING: 1530000 CPU: 35596.8, 0.0232014/step Wall: 35596.8, 0.0232014/step, 28.8084 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530000 6378.0340 12205.7948 5027.1812 237.8144 -113571.6650 1391.2172 1.2807 0.0000 35182.6369 -53147.7058 308.2484 -88330.3427 -52958.7916 308.1262 -12171.6554 70.9591 455302.0918 -0.7038 2.8629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1530000 WRITING COORDINATES TO DCD FILE AT STEP 1530000 WRITING COORDINATES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART VELOCITIES SMD 1530100 -19.7749 -8.18772 -7.98425 0 0 -134.702 PRESSURE: 1530100 -11500.2 96.3793 -191.838 96.3793 -12380.2 -239.43 -196.227 -236.909 -13505.4 GPRESSURE: 1530100 688.463 172.529 -156.21 37.0602 142.333 -178.354 -316.093 -136.447 -1390.45 PRESSAVG: 1530100 786.573 170.06 -46.6668 170.06 333.925 -82.2825 -49.9 -79.5848 -1107.46 GPRESSAVG: 1530100 781.774 169.563 -43.8728 175.004 333.007 -86.3516 -39.868 -89.2895 -1112.78 ENERGY: 1530100 6428.4682 12216.0220 5076.2623 234.2389 -113450.1583 1225.2881 1.0369 0.0000 35160.8285 -53108.0134 308.0573 -88268.8419 -52922.7809 307.9232 -12461.9210 -186.5519 455971.4942 4.3457 0.6668 SMD 1530200 -19.7114 -8.51758 -8.50099 0 0 -98.8694 PRESSURE: 1530200 -11424.1 307.432 -225.696 307.432 -11287.1 -432.651 -230.044 -431.624 -13131.2 GPRESSURE: 1530200 808.983 137.334 -251.571 171.732 907.188 -422.635 -259.763 -294.19 -892.064 PRESSAVG: 1530200 843.305 142.685 -63.0373 142.685 331.567 -91.6048 -67.4835 -87.5691 -1143.46 GPRESSAVG: 1530200 838.864 137.143 -55.4753 142.764 332.005 -79.2093 -73.5006 -81.5287 -1146.64 ENERGY: 1530200 6416.8546 12295.9424 5122.1986 244.7316 -113631.1162 1476.6449 0.5012 0.0000 34987.0115 -53087.2315 306.5344 -88074.2430 -52903.4501 308.6631 -11947.4838 274.7020 455377.5248 10.4714 8.0777 SMD 1530300 -19.7602 -8.72481 -8.57731 0 0 -93.636 PRESSURE: 1530300 -11650.4 -212.474 -344.333 -212.474 -12110.6 247.152 -347.067 253.059 -13096.9 GPRESSURE: 1530300 373.046 -155.157 -318.546 -186.122 170.332 73.0704 -115.305 261.913 -1243.37 PRESSAVG: 1530300 733.328 37.9545 -34.6836 37.9545 314.453 0.626909 -38.7386 1.80657 -1018.06 GPRESSAVG: 1530300 732.112 42.7034 -39.4711 40.8252 317.103 -6.34182 -35.3584 -13.9757 -1011.77 ENERGY: 1530300 6422.9538 12254.9456 5062.5879 264.9288 -113593.2581 1274.3168 0.9277 0.0000 35156.2283 -53156.3691 308.0170 -88312.5974 -52968.6653 308.7064 -12285.9305 -233.3295 456176.9088 9.9087 12.4811 SMD 1530400 -20.1923 -8.61941 -8.50298 0 0 -98.87 PRESSURE: 1530400 -11313 -398.33 -423.184 -398.33 -12007 -205.833 -423.495 -210.132 -13628.4 GPRESSURE: 1530400 700.293 -169.653 -283.29 -184.611 278.646 -255.131 -267.816 -125.863 -1590.54 PRESSAVG: 1530400 708.728 -110.01 18.254 -110.01 407.067 -44.7015 16.62 -42.2525 -1128.86 GPRESSAVG: 1530400 714.401 -112.074 23.5505 -114.359 396.973 -40.8143 18.1483 -35.4615 -1122.89 ENERGY: 1530400 6473.2963 12325.9070 4986.1373 249.9956 -113457.5386 1096.8871 0.6762 0.0000 35116.3733 -53208.2658 307.6678 -88324.6390 -53020.4306 309.2259 -12316.1450 -203.8672 455936.5185 -4.3561 -3.8401 SMD 1530500 -20.3931 -8.44882 -7.78576 0 0 -148.771 PRESSURE: 1530500 -11406.3 -68.0806 -212.072 -68.0806 -11691.1 87.3661 -220.838 80.3746 -13293.2 GPRESSURE: 1530500 592.83 64.593 -125.949 23.756 696.804 118.175 -112.818 191.669 -1233.78 PRESSAVG: 1530500 805.12 -72.9449 -89.7375 -72.9449 335.079 -16.747 -95.5259 -22.1499 -1074.78 GPRESSAVG: 1530500 806.125 -62.4135 -90.2809 -74.7064 345.068 -16.8915 -96.8184 -18.0994 -1088.24 ENERGY: 1530500 6398.4608 12127.1681 5066.5733 249.6374 -113699.5017 1395.7007 0.6223 0.0000 35273.1504 -53188.1887 309.0414 -88461.3391 -52998.9488 308.5253 -12130.2051 18.6184 454660.0746 21.8055 20.9848 SMD 1530600 -20.3097 -8.66677 -7.93741 0 0 -138.304 PRESSURE: 1530600 -10943.2 -87.0195 -86.2233 -87.0195 -11701.3 -159.749 -85.7347 -168.557 -12659.8 GPRESSURE: 1530600 764.11 65.331 -88.1285 56.5782 503.357 -102.591 -55.821 -29.767 -707.316 PRESSAVG: 1530600 747.012 71.7042 9.53475 71.7042 245.617 -88.7816 6.89544 -97.086 -1091.39 GPRESSAVG: 1530600 740.16 58.9831 9.96734 66.6348 247.581 -89.5044 3.67029 -94.1986 -1076.11 ENERGY: 1530600 6476.0910 12285.4751 5046.0756 267.3089 -113542.9172 1127.8612 0.6554 0.0000 35157.5055 -53181.9446 308.0282 -88339.4501 -53000.5915 309.1707 -11768.1151 186.7169 454528.6942 -32.9204 -29.4572 SMD 1530700 -20.1248 -8.83302 -8.20258 0 0 -119.95 PRESSURE: 1530700 -11529.8 1.65957 166.817 1.65957 -12123.2 -208.334 171.482 -211.966 -13485.3 GPRESSURE: 1530700 873.78 75.5115 -124.386 38.765 291.485 -160.421 -5.55068 -292.118 -1310.94 PRESSAVG: 1530700 659.323 8.32144 -0.606917 8.32144 357.802 16.4667 1.12056 9.72352 -993.182 GPRESSAVG: 1530700 669.18 11.3962 -16.4879 21.2606 347.383 6.51335 7.34786 1.52393 -992.825 ENERGY: 1530700 6486.9493 12275.5578 5004.5208 263.0878 -113648.3272 1296.8632 0.7524 0.0000 35151.7587 -53168.8372 307.9778 -88320.5959 -52978.6878 308.8252 -12379.4386 -48.5589 454768.7529 7.9809 7.9125 SMD 1530800 -20.7017 -9.21372 -8.22148 0 0 -118.706 PRESSURE: 1530800 -12140.6 -200.826 116.997 -200.826 -12383.4 -92.9928 115.13 -98.396 -13069.2 GPRESSURE: 1530800 505.81 -68.6779 39.5348 -151.72 -0.0144329 -123.737 -30.7291 -291.997 -1208.33 PRESSAVG: 1530800 667.661 91.9415 71.8466 91.9415 281.73 54.6946 73.0653 50.2534 -966.504 GPRESSAVG: 1530800 672.267 95.1456 85.9713 82.7271 283.932 56.5454 62.5031 38.0707 -975.677 ENERGY: 1530800 6421.5312 12257.4130 5072.6397 257.5153 -113506.0816 1114.6187 0.4447 0.0000 35252.4856 -53129.4335 308.8604 -88381.9191 -52941.4327 309.0014 -12531.0811 -234.1773 456115.9809 -5.7039 -6.4927 SMD 1530900 -20.4292 -8.66523 -8.39557 0 0 -106.68 PRESSURE: 1530900 -11880.7 175.795 149.901 175.795 -11816.4 85.6706 131.965 79.7892 -12665 GPRESSURE: 1530900 387.974 73.0061 158.358 101.323 308.852 -13.511 126.396 -212.194 -757.237 PRESSAVG: 1530900 818.576 90.2792 113.089 90.2792 262.622 -87.072 105.829 -94.428 -1057.59 GPRESSAVG: 1530900 806.886 79.1135 103.645 91.242 265.98 -83.1646 120.99 -83.5682 -1055.74 ENERGY: 1530900 6367.9773 12397.6585 5022.2784 253.3426 -113476.3709 1057.9868 0.9289 0.0000 35314.8942 -53061.3042 309.4071 -88376.1984 -52872.6491 309.2357 -12120.7118 -20.1371 455768.1466 7.8702 5.7088 SMD 1531000 -20.2621 -8.80841 -8.43131 0 0 -104.267 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1531000 -11265.9 363.73 -53.5811 363.73 -12096.3 279.735 -62.5828 266.32 -12788.3 GPRESSURE: 1531000 855.621 164.643 -62.275 136.285 182.704 -13.1747 -11.8743 194.281 -691.336 PRESSAVG: 1531000 705.379 151.95 119.769 151.95 226.513 -89.1057 103.612 -98.5446 -880.451 GPRESSAVG: 1531000 709.807 157.039 125.363 150.195 230.933 -87.8515 101.908 -87.3428 -884.504 TIMING: 1531000 CPU: 35620.2, 0.023368/step Wall: 35620.2, 0.023368/step, 29.0088 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1531000 6443.7191 12407.5392 5058.9898 227.8818 -113415.0000 1178.8264 1.0300 0.0000 34998.7919 -53098.2217 306.6376 -88097.0136 -52922.3556 309.0523 -12050.1718 115.6629 455471.4982 17.1472 18.7451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1531000 WRITING COORDINATES TO DCD FILE AT STEP 1531000 WRITING COORDINATES TO RESTART FILE AT STEP 1531000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1531000 FINISHED WRITING RESTART VELOCITIES SMD 1531100 -20.3107 -8.81057 -8.68505 0 0 -86.7066 PRESSURE: 1531100 -11903 357.067 218.56 357.067 -12635.3 326.436 205.898 312.059 -13496 GPRESSURE: 1531100 547.493 190.928 68.2435 268.207 -143.175 129.356 153.712 -126.537 -1319.98 PRESSAVG: 1531100 631.194 96.0032 148.716 96.0032 345.485 57.9595 136.068 40.5559 -1019.55 GPRESSAVG: 1531100 631.017 94.7511 144.398 102.615 347.706 61.9544 126.314 39.0901 -1018.54 ENERGY: 1531100 6447.8526 12342.1626 5078.1160 243.7622 -113455.4405 997.5791 1.1268 0.0000 35232.5485 -53112.2927 308.6857 -88344.8412 -52921.1465 308.8455 -12678.0818 -305.2189 454916.8204 -14.2904 -13.2728 SMD 1531200 -20.909 -8.60231 -8.41191 0 0 -105.754 PRESSURE: 1531200 -11421.7 106.624 130.873 106.624 -11682.9 -0.312162 121.857 -19.628 -12839.3 GPRESSURE: 1531200 950.035 224.569 36.5844 203.465 611.139 -16.1125 -22.6441 10.1653 -747.579 PRESSAVG: 1531200 739.571 73.6155 167.48 73.6155 330.116 139.772 157.703 122.224 -1054.46 GPRESSAVG: 1531200 738.758 74.8826 168.494 71.9993 320.993 137.499 168.254 122.186 -1053.65 ENERGY: 1531200 6421.3343 12247.7310 5100.5625 253.3966 -113661.8377 1327.5079 1.8315 0.0000 35167.5144 -53141.9595 308.1159 -88309.4739 -52961.6671 309.0638 -11981.3250 271.1983 455674.4534 5.0757 2.0322 SMD 1531300 -21.4236 -8.45897 -8.5031 0 0 -99.4867 PRESSURE: 1531300 -11625.9 -169.259 489.384 -169.259 -12381.2 298.663 470.573 286.63 -12748.4 GPRESSURE: 1531300 687.921 -451.098 79.1809 -44.0413 482.191 222.105 294.767 56.2022 -735.877 PRESSAVG: 1531300 723.719 -19.7653 216.318 -19.7653 266.989 94.8398 203.147 80.8064 -1011.81 GPRESSAVG: 1531300 717.772 -13.6857 217.724 -12.8047 273.081 94.4776 186.826 68.4726 -1005.12 ENERGY: 1531300 6362.6797 12323.8657 5073.4889 248.2132 -113762.5128 1510.8575 2.1636 0.0000 35233.9862 -53007.2580 308.6983 -88241.2442 -52814.6507 309.3054 -12251.8798 144.7449 455740.1794 -7.0331 -4.7548 SMD 1531400 -21.6611 -8.16763 -8.86305 0 0 -74.5477 PRESSURE: 1531400 -11426.9 406.165 430.973 406.165 -11808.2 256.361 412.663 245.654 -13247 GPRESSURE: 1531400 1022.53 200.536 -11.309 192.801 507.867 249.277 309.921 50.79 -1149.85 PRESSAVG: 1531400 751.036 41.9705 181.315 41.9705 329.885 149.619 166.321 138.014 -1131.89 GPRESSAVG: 1531400 752.44 39.2093 183.032 37.6532 333.013 152.348 171.268 139.257 -1129.9 ENERGY: 1531400 6406.4532 12456.6479 5052.5299 228.7745 -114056.4225 1530.2958 2.0617 0.0000 35367.2691 -53012.3903 309.8660 -88379.6594 -52818.7887 309.5961 -12160.6908 126.8517 454966.7378 -16.9890 -14.8150 SMD 1531500 -21.6508 -7.94013 -8.75998 0 0 -81.7781 PRESSURE: 1531500 -11393.5 167.442 228.676 167.442 -12013.3 -218.582 219.377 -229.221 -13621.6 GPRESSURE: 1531500 861.32 -152.656 166.084 -123.481 102.737 -34.9594 47.2259 -279.376 -1355.46 PRESSAVG: 1531500 796.853 166.899 213.56 166.899 277.408 136.158 197.568 126.516 -1098.19 GPRESSAVG: 1531500 798.949 154.86 214.025 170.398 267.552 132.334 209.439 126.129 -1107.85 ENERGY: 1531500 6507.9928 12328.2384 5067.1314 221.5292 -113784.7098 1336.5853 1.8115 0.0000 35254.1551 -53067.2660 308.8750 -88321.4211 -52883.9897 309.8749 -12342.8234 -130.4679 455497.7298 -7.9762 -13.7816 SMD 1531600 -21.3751 -8.11891 -9.01252 0 0 -64.3017 PRESSURE: 1531600 -11555.9 217.874 494.575 217.874 -12016.6 217.398 479.995 220.025 -12982 GPRESSURE: 1531600 542.718 236.765 401.956 58.5458 132.637 280.799 175.242 168.403 -1138.91 PRESSAVG: 1531600 802.416 132.182 107.624 132.182 343.112 110.094 100.237 104.965 -1116.05 GPRESSAVG: 1531600 797.531 148.59 108.677 133.315 337.449 114.694 100.209 108.733 -1110.68 ENERGY: 1531600 6351.1772 12327.4603 5057.4266 257.6222 -113621.7114 1073.3350 1.6982 0.0000 35417.3842 -53135.6077 310.3051 -88552.9919 -52938.6549 309.5562 -12184.8076 -154.5189 454480.0417 9.8277 8.1012 SMD 1531700 -21.0668 -7.88619 -9.06579 0 0 -60.6699 PRESSURE: 1531700 -11078.4 124.781 80.2543 124.781 -11761.4 173.226 62.5658 169.971 -13189.7 GPRESSURE: 1531700 918.828 157.743 -93.7732 75.67 192.338 53.5879 -121.082 -9.81125 -1649.08 PRESSAVG: 1531700 768.626 89.276 258.054 89.276 295.761 81.5943 239.281 81.4657 -1118.2 GPRESSAVG: 1531700 776.03 83.1182 258.398 76.8232 311.458 79.8395 238.897 77.2373 -1121.38 ENERGY: 1531700 6456.5080 12320.6655 5035.6742 221.1521 -113789.2659 1324.5402 1.8048 0.0000 35429.1882 -52999.7328 310.4085 -88428.9211 -52815.2846 309.5696 -12009.8370 -179.3045 455439.4712 -17.9379 -11.2981 SMD 1531800 -21.2947 -7.81761 -9.14779 0 0 -55.0423 PRESSURE: 1531800 -11418.9 44.2054 242.887 44.2054 -11710.9 187.303 233.59 182.175 -13679.2 GPRESSURE: 1531800 789.601 27.9589 95.2049 129.138 447.331 200.437 -23.2313 145.214 -1461.97 PRESSAVG: 1531800 850.276 160.986 160.334 160.986 370.985 -18.724 144.462 -22.957 -1223.42 GPRESSAVG: 1531800 856.739 161.919 160.701 167.603 362.26 -19.824 150.473 -27.0384 -1217.26 ENERGY: 1531800 6345.9849 12321.2585 5114.3716 244.0756 -113589.9262 1144.5644 1.5876 0.0000 35396.3963 -53021.6873 310.1212 -88418.0837 -52831.7219 309.6282 -12269.6746 -75.0116 455146.0812 -0.7190 0.5786 SMD 1531900 -21.6252 -8.00708 -9.03274 0 0 -63.1051 PRESSURE: 1531900 -11469.3 -48.612 179.914 -48.612 -11841.3 596.33 176.462 582.243 -13649.9 GPRESSURE: 1531900 832.905 -123.095 82.7751 -0.291914 602.833 331.672 53.1011 427.808 -1311.93 PRESSAVG: 1531900 867.691 37.7456 257.564 37.7456 226.036 198.912 252.546 187.981 -1142.01 GPRESSAVG: 1531900 855.67 36.0801 256.562 37.8837 234.222 196.26 241.978 194.767 -1134.76 ENERGY: 1531900 6343.6041 12284.2393 5110.9034 277.5888 -113408.5408 1213.0877 1.1571 0.0000 35301.0666 -52876.8939 309.2860 -88177.9605 -52687.5947 309.7514 -12320.1465 41.2702 455444.0815 -16.0949 -14.9542 SMD 1532000 -21.4276 -8.06294 -8.96433 0 0 -67.9275 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1532000 -11426.2 -91.2279 81.6231 -91.2279 -11659.2 812.088 72.3491 799.296 -13282 GPRESSURE: 1532000 922.294 118.806 112.011 22.9958 595.57 565.911 117.302 421.879 -913.197 PRESSAVG: 1532000 872.67 31.705 196.122 31.705 325.581 138.721 188.851 125.446 -1197.36 GPRESSAVG: 1532000 869.461 32.7806 198.712 20.4023 324.085 132.925 188.925 128.78 -1205.53 TIMING: 1532000 CPU: 35643.5, 0.0233447/step Wall: 35643.5, 0.0233447/step, 28.9734 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1532000 6394.9872 12354.0292 5101.8016 239.1214 -113651.6237 1392.4028 1.2111 0.0000 35392.3700 -52775.7004 310.0859 -88168.0704 -52586.7226 310.6922 -12122.4838 201.5559 454893.4460 0.2967 -3.9942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1532000 WRITING COORDINATES TO DCD FILE AT STEP 1532000 WRITING COORDINATES TO RESTART FILE AT STEP 1532000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1532000 FINISHED WRITING RESTART VELOCITIES SMD 1532100 -21.3022 -8.37937 -8.77062 0 0 -81.4558 PRESSURE: 1532100 -11470.5 285.529 450.082 285.529 -12052.5 278.31 440.473 267.784 -13596 GPRESSURE: 1532100 851.323 264.65 261.823 237.268 443.869 86.0451 235.031 -8.13241 -1208.01 PRESSAVG: 1532100 834.855 69.4162 130.016 69.4162 404.911 128.687 121.851 115.94 -1174.99 GPRESSAVG: 1532100 834.151 62.3682 119.475 79.5926 397.717 137.966 127.753 107.894 -1181.88 ENERGY: 1532100 6412.8808 12249.1658 5124.1639 253.8943 -113681.8455 1216.8602 2.4282 0.0000 35597.2539 -52825.1983 311.8810 -88422.4523 -52641.1005 311.0467 -12372.9895 29.0594 455910.7891 21.5913 16.6619 SMD 1532200 -21.3569 -8.17396 -8.40516 0 0 -106.917 PRESSURE: 1532200 -11296.6 112.094 668.44 112.094 -11888.9 762.175 673.762 754.184 -13809.8 GPRESSURE: 1532200 693.041 51.8867 348.356 170.211 502.343 465.133 324.338 304.314 -1613.98 PRESSAVG: 1532200 773.533 106.58 149.248 106.58 400.527 45.7701 151.385 37.6789 -1231.25 GPRESSAVG: 1532200 770.179 102.406 158.762 111.218 396.762 42.7581 142.779 36.75 -1223.06 ENERGY: 1532200 6366.8389 12169.1089 5076.3042 244.4027 -113527.5171 1216.3405 1.8384 0.0000 35514.6877 -52937.9957 311.1576 -88452.6834 -52748.6859 310.5715 -12331.7892 -139.5313 457180.9353 -19.0647 -18.7079 LDB: ============= START OF LOAD BALANCING ============== 35692.5 LDB: ============== END OF LOAD BALANCING =============== 35692.5 SMD 1532300 -21.4731 -8.52635 -8.09932 0 0 -128.236 PRESSURE: 1532300 -11065.7 85.0582 -53.9085 85.0582 -10988.1 383.389 -53.8479 371.015 -13334 GPRESSURE: 1532300 904.288 62.1149 64.4612 -11.9671 799.442 132.114 41.056 188.257 -1141.67 PRESSAVG: 1532300 800.6 87.1009 83.4412 87.1009 348.848 87.0249 84.9588 76.0789 -1084.13 GPRESSAVG: 1532300 806.089 90.9799 91.3167 88.5421 339.12 79.1292 87.2559 95.2164 -1087.47 ENERGY: 1532300 6401.6671 12204.7690 5079.5668 252.6421 -113716.4993 1405.4144 1.0078 0.0000 35465.7553 -52905.6767 310.7289 -88371.4320 -52715.0499 310.0391 -11795.9197 187.3537 455603.6943 21.7729 19.2474 LDB: ============= START OF LOAD BALANCING ============== 35694.9 LDB: TIME 35694.9 LOAD: AVG 1.53933 MAX 1.58382 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25718 LDB: TIME 35694.9 LOAD: AVG 1.53933 MAX 1.58382 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25718 LDB: ============== END OF LOAD BALANCING =============== 35694.9 SMD 1532400 -20.7548 -8.84723 -8.49063 0 0 -101.118 PRESSURE: 1532400 -11719.3 -338.439 131.217 -338.439 -11885.1 243.849 123.945 227.626 -13250.3 GPRESSURE: 1532400 622.432 -13.4155 143.995 -168.44 100.142 289.208 14.1469 123.248 -1215.91 PRESSAVG: 1532400 721.835 21.3867 90.7896 21.3867 372.553 162.138 84.5042 148.574 -1153.61 GPRESSAVG: 1532400 729.71 21.9426 86.5429 4.79921 384.609 170.312 77.0106 138.936 -1153.78 ENERGY: 1532400 6445.0094 12234.5662 5046.0529 235.3984 -113376.2900 1210.6653 0.9686 0.0000 35328.9000 -52874.7292 309.5298 -88203.6292 -52688.8432 310.4052 -12284.8844 -164.4442 456932.0955 -19.7417 -13.1523 SMD 1532500 -20.3237 -9.01389 -8.6682 0 0 -88.8496 PRESSURE: 1532500 -11613.5 152.458 401.546 152.458 -11420.8 317.454 390.057 310.47 -13388.6 GPRESSURE: 1532500 747.029 224.719 333.856 157.35 455.688 147.702 330.708 225.226 -1097.78 PRESSAVG: 1532500 772.918 43.9708 74.4286 43.9708 310.012 113.509 67.2154 102.432 -1095 GPRESSAVG: 1532500 768.39 46.2753 72.2658 54.4672 320.449 115.91 66.6178 96.2365 -1094.24 ENERGY: 1532500 6430.6211 12390.8788 5044.0423 256.7330 -113484.2881 1107.7394 0.8115 0.0000 35315.1726 -52938.2895 309.4096 -88253.4620 -52751.1383 309.7100 -12140.9455 34.9798 457199.4577 -4.0233 -1.7991 SMD 1532600 -20.161 -8.79609 -8.83478 0 0 -77.3453 PRESSURE: 1532600 -11698.1 117.168 373.484 117.168 -11823 182.48 357.313 178.922 -13237.8 GPRESSURE: 1532600 713.001 29.091 189.937 -159.259 184.763 126.391 157.568 269.213 -1030.42 PRESSAVG: 1532600 699.263 3.72009 152.444 3.72009 335.106 151.979 135.535 148.695 -1020.64 GPRESSAVG: 1532600 704.964 11.6355 145.821 2.5314 325.188 146.509 133.266 157.927 -1030.69 ENERGY: 1532600 6412.7215 12290.4547 5105.6509 245.8938 -113766.9696 1345.2840 0.8374 0.0000 35417.2358 -52948.8914 310.3038 -88366.1272 -52761.9833 309.8617 -12252.9787 -44.2192 457037.0269 4.5756 -0.1802 SMD 1532700 -20.194 -8.86011 -8.79446 0 0 -80.2161 PRESSURE: 1532700 -11592.8 364.441 680.708 364.441 -12091.9 289.08 669.623 289.581 -13229.6 GPRESSURE: 1532700 943.367 154.062 296.815 255.486 327.021 89.4297 453.694 73.3431 -1164.49 PRESSAVG: 1532700 735.698 65.7007 91.5802 65.7007 342.131 94.447 72.3773 91.024 -1157.59 GPRESSAVG: 1532700 738.168 68.0594 96.6921 63.5424 339.913 104.351 78.4354 92.2039 -1153.25 ENERGY: 1532700 6412.4185 12216.2316 5128.7493 237.1101 -113734.5739 1412.8380 1.1519 0.0000 35321.9667 -53004.1078 309.4691 -88326.0745 -52811.4773 310.0223 -12304.7718 35.3008 456257.5759 -26.5870 -25.0554 SMD 1532800 -20.4549 -8.8395 -8.52842 0 0 -98.77 PRESSURE: 1532800 -11613.5 169.491 702.808 169.491 -11578.4 -5.71804 691.107 -11.3703 -13059.4 GPRESSURE: 1532800 918.153 148.822 299.353 -11.3237 566.096 2.67587 348.814 36.9716 -883.045 PRESSAVG: 1532800 759.566 34.2694 187.72 34.2694 437.939 53.6958 176.842 52.2053 -1060.11 GPRESSAVG: 1532800 744.849 20.428 182.927 38.5018 444.55 42.0874 176.595 47.3508 -1056.4 ENERGY: 1532800 6432.9947 12342.5333 5028.0027 259.2204 -113645.7600 1406.5888 1.5174 0.0000 35190.1347 -52984.7680 308.3141 -88174.9028 -52793.5600 309.0606 -12083.7432 200.4014 455544.8608 45.7983 44.3329 SMD 1532900 -20.2189 -9.06141 -8.53422 0 0 -98.4362 PRESSURE: 1532900 -11493.6 189.734 -65.0397 189.734 -11384.6 132.96 -69.7704 129.353 -12913.3 GPRESSURE: 1532900 868.681 -10.5252 -1.38362 134.955 747.642 201.99 -30.3237 158.518 -986.509 PRESSAVG: 1532900 758.938 43.1723 108.267 43.1723 379.323 71.6571 104.527 68.5225 -1089.2 GPRESSAVG: 1532900 765.632 57.6348 110.238 34.7128 383.74 79.1483 105.213 73.9996 -1095.74 ENERGY: 1532900 6369.8532 12325.2960 5098.6376 255.6632 -113916.9217 1456.2192 1.7846 0.0000 35331.6743 -53077.7935 309.5542 -88409.4677 -52891.7827 309.0868 -11930.4808 209.9382 455106.1164 16.3530 17.8770 SMD 1533000 -19.9175 -8.6936 -7.81092 0 0 -148.76 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1533000 -10315.5 93.6506 197.728 93.6506 -11141.1 69.1635 191.674 59.2927 -12394.3 GPRESSURE: 1533000 1634.29 77.078 156.207 -19.9404 1096.18 -181.307 261.603 -85.9696 -566.484 PRESSAVG: 1533000 716.779 85.0778 184.734 85.0778 302.622 48.1429 179.291 40.0363 -1134.32 GPRESSAVG: 1533000 713.976 81.5468 187.825 96.415 305.384 36.0755 187.624 47.93 -1129.22 TIMING: 1533000 CPU: 35666.8, 0.0232555/step Wall: 35666.8, 0.0232555/step, 28.8563 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1533000 6429.9037 12270.6040 5065.4779 265.0340 -113844.5857 1621.2234 1.7451 0.0000 35108.3480 -53082.2496 307.5975 -88190.5976 -52904.4599 309.2810 -11283.6363 721.3285 456465.3871 -38.3067 -36.6187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1533000 WRITING COORDINATES TO DCD FILE AT STEP 1533000 WRITING COORDINATES TO RESTART FILE AT STEP 1533000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1533000 FINISHED WRITING RESTART VELOCITIES SMD 1533100 -20.3898 -8.97017 -7.73631 0 0 -154.013 PRESSURE: 1533100 -11361.4 230.807 207.97 230.807 -12356.9 124.655 195.283 118.387 -13564.8 GPRESSURE: 1533100 858.293 216.591 156.137 247.827 167.931 -60.7906 124.273 -66.7924 -1375.52 PRESSAVG: 1533100 867.479 41.0733 66.7203 41.0733 237.24 33.0257 55.7579 22.8499 -1073.31 GPRESSAVG: 1533100 866.525 42.1268 70.9874 38.2444 236.147 36.1072 54.1633 8.50375 -1076.4 ENERGY: 1533100 6426.4710 12236.0625 5078.6228 268.3894 -113524.4380 1307.1105 1.2062 0.0000 35119.9913 -53086.5843 307.6995 -88206.5755 -52903.9669 308.7972 -12427.7402 -116.4307 456430.9362 10.4696 8.7560 SMD 1533200 -21.1554 -8.85686 -7.70444 0 0 -156.297 PRESSURE: 1533200 -11824.7 291.627 139.99 291.627 -12610 45.2348 130.541 42.4433 -14071 GPRESSURE: 1533200 450.3 54.0379 -22.7616 279.626 -40.443 -73.5119 91.4753 -93.8003 -1841.48 PRESSAVG: 1533200 880.671 52.1768 125.738 52.1768 234.185 130.418 116.976 125.062 -1109.25 GPRESSAVG: 1533200 885.7 47.4923 123.137 51.206 228.672 138.253 121.895 121.681 -1103.48 ENERGY: 1533200 6489.1030 12172.2386 5017.4979 267.2046 -113452.3904 1172.2392 1.9469 0.0000 35284.3043 -53047.8558 309.1391 -88332.1602 -52864.0751 309.0248 -12835.2545 -477.2088 457166.9839 1.8675 3.6312 SMD 1533300 -21.4474 -8.80143 -7.82759 0 0 -147.81 PRESSURE: 1533300 -10735.4 124.848 -257.926 124.848 -11598.3 243.028 -261.928 249.182 -13448.5 GPRESSURE: 1533300 1117.88 293.713 -90.6532 108.521 588.35 59.9248 -3.186 124.55 -1157.67 PRESSAVG: 1533300 829.523 19.5129 9.37438 19.5129 355.491 45.7162 2.63103 48.2083 -1245.26 GPRESSAVG: 1533300 821.461 25.4392 3.54029 23.2246 352.401 36.1876 -0.659806 59.9145 -1248.26 ENERGY: 1533300 6407.9824 12219.9495 5073.4081 249.2289 -113643.9284 1291.0079 4.0938 0.0000 35310.4355 -53087.8224 309.3681 -88398.2578 -52902.9427 309.3601 -11927.3920 182.8562 456195.3863 -20.0836 -24.7981 SMD 1533400 -20.5646 -8.72199 -8.33732 0 0 -112.465 PRESSURE: 1533400 -11355.8 -51.6536 94.0525 -51.6536 -12353.5 355.949 92.406 357.08 -13428.4 GPRESSURE: 1533400 819.131 -38.9394 147.926 281.638 170.494 160.408 1.0146 10.7094 -1052.94 PRESSAVG: 1533400 878.483 59.7268 3.8983 59.7268 225.043 133.04 1.73732 134.474 -1072.06 GPRESSAVG: 1533400 881.041 53.1966 6.79413 57.1252 230.314 136.611 1.18441 125.027 -1076.03 ENERGY: 1533400 6455.5863 12228.8152 5070.1637 255.6436 -113643.1729 1198.4939 1.9025 0.0000 35282.7770 -53149.7907 309.1257 -88432.5677 -52956.1098 308.5372 -12379.2180 -21.1040 456160.7922 10.4874 11.7744 SMD 1533500 -20.7378 -8.85322 -8.76238 0 0 -83.0007 PRESSURE: 1533500 -11352 -131.742 17.1291 -131.742 -12124.6 213.375 29.31 208.853 -13737.6 GPRESSURE: 1533500 609.806 -96.6493 68.6779 -150.297 -13.0542 60.3261 -3.76622 190.076 -1493.26 PRESSAVG: 1533500 883.861 -7.33352 128.369 -7.33352 279.856 76.6537 129.269 73.6467 -1215.42 GPRESSAVG: 1533500 887.005 -13.453 125.73 4.4864 273.407 83.2872 124.872 82.7095 -1208.05 ENERGY: 1533500 6388.7422 12331.2513 5073.3006 263.0968 -113512.2172 1196.4009 1.9617 0.0000 35112.2449 -53145.2188 307.6317 -88257.4637 -52960.1084 308.5947 -12404.7301 -298.8348 456852.3242 -17.2334 -15.8802 SMD 1533600 -21.2924 -8.5242 -8.53722 0 0 -98.7143 PRESSURE: 1533600 -11349 90.7519 53.3088 90.7519 -11708.9 408.429 61.8028 403.86 -13671.9 GPRESSURE: 1533600 617.523 -9.5262 -44.1979 32.3426 467.703 235.339 -29.7254 275.624 -1459.32 PRESSAVG: 1533600 884.6 38.5738 82.9515 38.5738 281.393 81.6396 91.9394 77.9457 -1151.71 GPRESSAVG: 1533600 881.925 43.9841 84.5447 20.1985 285.639 77.0952 91.9023 73.4183 -1159.02 ENERGY: 1533600 6385.7825 12235.7335 5034.3914 241.3010 -113506.9812 1213.8173 0.8274 0.0000 35362.9269 -53032.2013 309.8280 -88395.1282 -52840.3964 310.0126 -12243.2451 -124.6970 456802.2223 4.7612 2.8479 SMD 1533700 -21.469 -7.88924 -8.36634 0 0 -110.656 PRESSURE: 1533700 -11083.2 -41.7018 198.739 -41.7018 -11949.9 335.8 203.841 342.939 -12836.5 GPRESSURE: 1533700 1038.63 -79.4145 243.503 9.08574 522.675 219.97 129.14 255.16 -744.798 PRESSAVG: 1533700 913.001 -5.81212 143.018 -5.81212 222.952 194.005 147.023 192.485 -1129.95 GPRESSAVG: 1533700 911.033 -7.13186 143.725 -1.82546 221.53 191.479 156.387 197.197 -1128.43 ENERGY: 1533700 6379.4350 12156.8654 5024.9045 249.2529 -113606.5592 1362.6208 0.9937 0.0000 35414.5389 -53017.9479 310.2802 -88432.4868 -52836.3198 309.8473 -11956.5512 272.1686 456039.8216 2.0017 1.3764 SMD 1533800 -21.3541 -8.01959 -8.95273 0 0 -69.9842 PRESSURE: 1533800 -11319.8 -223.003 62.1445 -223.003 -12246.9 261.576 71.5585 272.686 -13056.7 GPRESSURE: 1533800 634.525 -84.5757 39.8515 -251.521 36.2925 55.3519 157.626 203.357 -1072.28 PRESSAVG: 1533800 876.51 -29.0031 5.75214 -29.0031 210.255 32.6824 13.0944 42.8918 -1109.16 GPRESSAVG: 1533800 880.673 -28.7978 10.1805 -24.7803 216.398 35.5345 3.07756 34.7999 -1106.62 ENERGY: 1533800 6457.4031 12089.1232 5042.7476 244.0848 -113456.9901 1315.7129 1.0477 0.0000 35260.7264 -53046.1446 308.9326 -88306.8710 -52860.3883 308.4996 -12207.8359 -133.8194 456681.2239 -7.4642 -3.1818 SMD 1533900 -21.1369 -8.4255 -9.15614 0 0 -55.9206 PRESSURE: 1533900 -11505.2 -29.0388 92.9852 -29.0388 -12017.9 267.527 112.928 276.632 -13006.4 GPRESSURE: 1533900 781.073 41.3774 115.397 -199.616 337.08 32.3706 98.0699 49.081 -848.062 PRESSAVG: 1533900 810.987 4.25531 147.47 4.25531 220.86 136.625 158.22 146.467 -1025.54 GPRESSAVG: 1533900 816.509 -0.158626 146.85 4.28402 211.727 130.154 151.706 141.674 -1022.76 ENERGY: 1533900 6446.0869 12240.1591 5094.7989 258.8575 -113295.8874 1240.0217 1.6974 0.0000 35000.6849 -53013.5809 306.6542 -88014.2658 -52832.5581 309.3697 -12176.4948 90.0306 456028.0952 2.1036 1.8259 SMD 1534000 -21.1489 -8.73208 -8.82223 0 0 -79.1898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1534000 -11805.9 -233.461 106.078 -233.461 -12107.4 223.513 132.934 226.241 -13029.5 GPRESSURE: 1534000 608.492 -47.4732 25.6789 24.7808 272.557 -203.739 75.7807 -44.6257 -1145.95 PRESSAVG: 1534000 799.952 43.0872 48.3598 43.0872 175.962 122.409 71.8072 129.097 -947.314 GPRESSAVG: 1534000 795.796 44.9864 55.4132 38.0855 176.017 128.899 66.9847 135.415 -952.572 TIMING: 1534000 CPU: 35689.9, 0.0231512/step Wall: 35689.9, 0.0231512/step, 28.7203 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1534000 6384.5969 12253.1902 5048.0328 266.7733 -113203.4462 1175.6446 2.3251 0.0000 35117.5841 -52955.2992 307.6784 -88072.8833 -52775.9454 308.5571 -12314.2560 -88.3012 457132.1346 9.5332 6.4137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1534000 WRITING COORDINATES TO DCD FILE AT STEP 1534000 WRITING COORDINATES TO RESTART FILE AT STEP 1534000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1534000 FINISHED WRITING RESTART VELOCITIES SMD 1534100 -21.1154 -8.21358 -8.15226 0 0 -125.809 PRESSURE: 1534100 -11622.8 -115.917 342.367 -115.917 -11863.3 405.277 359.671 403.84 -12372.9 GPRESSURE: 1534100 878.651 212.397 39.4313 102.474 752.063 195.404 1.61238 -75.7888 -562.078 PRESSAVG: 1534100 878.448 -1.54307 42.3523 -1.54307 211.433 132.111 64.365 131.08 -1029.03 GPRESSAVG: 1534100 877.106 -0.332792 38.9301 4.97916 215.521 133.871 72.0411 126.371 -1029.68 ENERGY: 1534100 6415.6305 12208.4806 5046.2193 261.6411 -113766.6746 1536.0703 0.9912 0.0000 35278.0478 -53019.5937 309.0843 -88297.6415 -52833.0632 309.0708 -11952.9672 356.2121 455657.5671 20.2836 20.9822 SMD 1534200 -21.1644 -8.02791 -8.11154 0 0 -128.707 PRESSURE: 1534200 -11102.1 -30.5088 -165.422 -30.5088 -12111.9 590.705 -153.104 585.208 -13754.2 GPRESSURE: 1534200 1114.3 234.961 -135.779 161.82 141.962 393.152 -150.872 356.595 -1687.1 PRESSAVG: 1534200 829.245 95.5429 32.9013 95.5429 245.765 135.122 49.9236 131.057 -1104.42 GPRESSAVG: 1534200 821.072 94.8878 34.2277 91.274 242.107 131.167 50.2184 138.056 -1096.79 ENERGY: 1534200 6318.2645 12203.0894 5073.8431 264.5728 -113205.9694 1142.7486 1.8783 0.0000 35220.0845 -52981.4881 308.5765 -88201.5726 -52792.7286 308.9964 -12322.7409 -143.6134 456747.0341 -9.8041 -11.2048 SMD 1534300 -21.0185 -8.33507 -8.24722 0 0 -119.349 PRESSURE: 1534300 -11663.8 154.541 222.96 154.541 -11957.3 254.319 222.321 248.928 -13249.4 GPRESSURE: 1534300 608.375 127.34 12.7523 276.015 314.974 67.5404 -79.6097 165.505 -1196.93 PRESSAVG: 1534300 755.153 15.8351 17.7641 15.8351 375.009 123.306 20.1726 118.267 -1075.12 GPRESSAVG: 1534300 754.821 13.3708 12.9904 16.3951 373.808 118.399 19.9679 114.923 -1079.08 ENERGY: 1534300 6283.9030 12189.7395 5045.3494 245.0355 -113429.1646 1281.8864 1.6688 0.0000 35389.4785 -52992.1034 310.0606 -88381.5819 -52797.8871 308.7974 -12290.1718 -91.1928 455299.2612 18.3469 16.5173 SMD 1534400 -21.1611 -9.16534 -8.26133 0 0 -118.439 PRESSURE: 1534400 -11329.3 23.6329 12.2809 23.6329 -11580.5 103.228 17.3657 94.909 -12902.3 GPRESSURE: 1534400 856.572 6.51813 -116.485 87.1314 543.939 71.2475 -130.866 50.4269 -1107.11 PRESSAVG: 1534400 911.613 56.7595 76.7812 56.7595 331.122 152.634 75.7072 145.379 -1183.83 GPRESSAVG: 1534400 913.36 53.6004 76.238 51.3631 335.637 154.037 86.7794 148.61 -1179.86 ENERGY: 1534400 6280.0620 12271.6665 5035.4364 262.9184 -113358.8036 1438.7965 3.6863 0.0000 34987.4286 -53078.8089 306.5381 -88066.2375 -52894.4516 308.2911 -11937.3738 97.7998 456661.9297 19.6342 23.0455 SMD 1534500 -20.5345 -9.09934 -8.69067 0 0 -88.6782 PRESSURE: 1534500 -11276.8 -21.2024 -68.0201 -21.2024 -11928 312.609 -50.5099 308.909 -12877.5 GPRESSURE: 1534500 834.251 114.247 -257.644 282.485 420.445 49.2958 -233.509 96.9191 -920.766 PRESSAVG: 1534500 800.693 92.5271 -42.0244 92.5271 260.768 99.1197 -33.7847 92.8378 -1098.25 GPRESSAVG: 1534500 806.241 103.181 -48.1803 92.6626 262.955 99.7733 -40.7216 83.104 -1103.85 ENERGY: 1534500 6409.6518 12216.0230 5016.6699 248.3199 -113366.9611 1166.7486 3.0666 0.0000 35141.1627 -53165.3186 307.8850 -88306.4813 -52977.7633 308.2025 -12027.4216 111.3100 456278.0757 -12.2627 -11.5527 SMD 1534600 -20.4042 -8.55282 -8.36637 0 0 -111.28 PRESSURE: 1534600 -11141.7 -299.566 -12.0195 -299.566 -11791.4 434.004 4.90301 425.108 -13157.3 GPRESSURE: 1534600 1094.91 -7.39743 -25.1647 62.528 507.242 75.3979 -10.2292 170.996 -921.892 PRESSAVG: 1534600 854.359 65.4887 -36.5212 65.4887 381.036 104.89 -16.5143 97.8258 -1108.93 GPRESSAVG: 1534600 842.414 61.1698 -23.9704 72.226 381.925 111.133 -23.3367 98.1768 -1094.58 ENERGY: 1534600 6398.0025 12231.7722 5073.0728 251.1588 -113589.3822 1513.4337 2.2813 0.0000 35087.2886 -53032.3722 307.4130 -88119.6608 -52845.1825 307.7459 -12030.1527 226.7544 455616.0710 42.1545 43.2520 SMD 1534700 -20.5137 -8.95643 -8.67302 0 0 -90.0435 PRESSURE: 1534700 -11439.9 -395.293 -382.758 -395.293 -13041 164.313 -372.429 149.407 -13428.1 GPRESSURE: 1534700 839.243 168.791 -248.773 61.6852 -623.611 -126.46 -274.192 5.60763 -1493.12 PRESSAVG: 1534700 938.911 122.172 -131.846 122.172 287.83 63.5542 -118.52 53.1536 -1187.74 GPRESSAVG: 1534700 950.66 125.903 -133.215 127.348 289.36 64.8019 -113.106 54.1654 -1196.13 ENERGY: 1534700 6385.7465 12261.0891 5073.5211 250.4017 -113103.5306 933.6191 1.7632 0.0000 35174.3342 -53023.0557 308.1756 -88197.3899 -52841.0538 308.7103 -12636.3685 -425.8305 457006.4122 12.9995 14.6314 SMD 1534800 -20.489 -8.84562 -8.08706 0 0 -130.824 PRESSURE: 1534800 -11605.5 -205.441 -79.6314 -205.441 -11856.3 -145.022 -70.7473 -159.859 -13520.8 GPRESSURE: 1534800 634.022 106.702 -31.0052 50.8588 77.817 -258.376 -3.92931 -126.854 -1515.75 PRESSAVG: 1534800 938.275 34.3479 -100.654 34.3479 187.126 -21.8827 -91.216 -37.9587 -1098.52 GPRESSAVG: 1534800 936.819 32.0228 -108.68 28.1524 184.414 -34.2726 -91.0256 -23.5757 -1100.88 ENERGY: 1534800 6288.7469 12240.5136 5099.7876 259.1230 -113270.8012 1145.2356 1.2283 0.0000 35206.1857 -53029.9806 308.4547 -88236.1662 -52836.8733 308.5638 -12327.5446 -267.9691 456447.5936 8.9605 6.7841 SMD 1534900 -20.6156 -9.18631 -8.19413 0 0 -123.455 PRESSURE: 1534900 -11270.4 -243.768 -75.91 -243.768 -12591.5 -438.595 -65.8294 -446.436 -12898.7 GPRESSURE: 1534900 1251.09 38.7491 50.9936 18.9093 13.4836 -147.711 -86.2144 -379.318 -630.26 PRESSAVG: 1534900 758.573 80.6068 -142.064 80.6068 394.381 51.3629 -133.873 40.2914 -1144.06 GPRESSAVG: 1534900 751.074 79.0951 -135.854 80.1733 398.747 60.0515 -136.73 36.2437 -1144.76 ENERGY: 1534900 6447.1305 12172.2627 5032.3737 246.7042 -113315.0024 1151.6714 1.1744 0.0000 35229.5609 -53034.1248 308.6595 -88263.6857 -52850.3290 308.2384 -12253.5134 211.4371 455306.1813 2.9641 1.6881 SMD 1535000 -20.7851 -8.8296 -7.6869 0 0 -158.766 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1535000 -12437.2 -211.048 -97.4479 -211.048 -12593.9 -214.767 -85.4818 -220.418 -13390.9 GPRESSURE: 1535000 213.964 -35.3554 -180.383 121.985 -229.408 -93.0947 -134.983 -172.485 -1539.05 PRESSAVG: 1535000 761.226 64.373 -88.3419 64.373 274.413 -90.8336 -81.02 -97.7665 -1088.56 GPRESSAVG: 1535000 759.262 61.8211 -91.8768 56.2032 266.618 -92.0984 -69.9163 -95.3687 -1088.4 TIMING: 1535000 CPU: 35713.1, 0.0231764/step Wall: 35713.1, 0.0231764/step, 28.7452 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1535000 6375.1314 12301.5635 5095.7073 235.9745 -112952.7011 958.2521 0.7006 0.0000 34959.1082 -53026.2636 306.2900 -87985.3718 -52845.1923 308.7421 -12807.3461 -518.1657 456111.1984 -17.6415 -20.8414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1535000 WRITING COORDINATES TO DCD FILE AT STEP 1535000 WRITING COORDINATES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART VELOCITIES SMD 1535100 -20.8525 -9.10572 -7.11477 0 0 -198.587 PRESSURE: 1535100 -11461.5 66.517 -60.6669 66.517 -11878.7 -253.729 -52.0653 -269.111 -13571.4 GPRESSURE: 1535100 792.497 150.612 -25.4332 63.395 415.565 -167.887 86.7318 -134.763 -1406.53 PRESSAVG: 1535100 773.621 -7.67198 -75.9872 -7.67198 352.272 -106.706 -65.4441 -117.321 -1119.22 GPRESSAVG: 1535100 777.886 3.89525 -67.5852 0.167283 346.017 -109.004 -82.7158 -117.029 -1119.72 ENERGY: 1535100 6387.3773 12186.3293 5084.1029 241.8670 -113200.5692 1162.1860 1.1347 0.0000 35157.5370 -52980.0351 308.0285 -88137.5721 -52796.8799 308.2369 -12303.8356 -66.1571 455171.4259 2.2239 1.3941 SMD 1535200 -20.8857 -8.81027 -7.56445 0 0 -167.413 PRESSURE: 1535200 -11486.7 91.7544 -177.886 91.7544 -11488 7.07135 -179.805 -8.24987 -13177.7 GPRESSURE: 1535200 904.834 83.7139 -66.2737 49.7093 741.768 0.129376 152.61 -203.328 -1002.65 PRESSAVG: 1535200 719.333 83.1305 -160.062 83.1305 347.352 -42.7905 -158.918 -61.8 -1081.78 GPRESSAVG: 1535200 715.54 74.5974 -165.495 89.7931 355.047 -38.3036 -132.054 -66.5856 -1075.53 ENERGY: 1535200 6422.6533 12275.1920 5105.8061 253.0745 -113528.4578 1297.4676 1.5819 0.0000 35358.3427 -52814.3397 309.7878 -88172.6824 -52634.1952 309.4321 -12050.8004 214.6510 454371.9436 -5.0318 -1.6489 SMD 1535300 -20.848 -8.67667 -7.66345 0 0 -160.604 PRESSURE: 1535300 -11272.8 91.2908 -126.015 91.2908 -12171.6 346.104 -123.61 337.872 -13907.2 GPRESSURE: 1535300 609.297 -49.1112 -41.902 96.2437 213.435 217.599 -228.319 91.6791 -1584.87 PRESSAVG: 1535300 747.343 63.3742 -28.4852 63.3742 362.341 -89.6222 -31.7582 -103.789 -1069.69 GPRESSAVG: 1535300 750.965 68.5429 -42.4545 61.4734 362.446 -87.8276 -39.3743 -106.104 -1075.8 ENERGY: 1535300 6380.7235 12192.9885 5132.8423 256.9088 -113089.2122 1055.5260 1.9827 0.0000 35146.8231 -52921.4173 307.9346 -88068.2404 -52732.8821 309.6158 -12450.5076 -254.0468 455817.4388 13.3318 12.5383 SMD 1535400 -21.1967 -8.82669 -8.17025 0 0 -125.462 PRESSURE: 1535400 -10349.8 -315.129 39.1499 -315.129 -11972.2 175.492 43.5475 177.026 -13289.8 GPRESSURE: 1535400 1320.87 -207.251 177.647 -301.719 122.025 27.4769 28.0541 -86.3741 -1190.76 PRESSAVG: 1535400 907.455 -0.336573 -92.9681 -0.336573 429.796 -81.8693 -91.9962 -83.1781 -1289.23 GPRESSAVG: 1535400 911.459 0.769126 -84.096 7.70071 425.158 -87.768 -105.948 -81.1217 -1288.3 ENERGY: 1535400 6325.8246 12232.0822 5105.8486 265.2798 -113247.1224 1163.0602 1.0856 0.0000 35184.1518 -52969.7896 308.2617 -88153.9414 -52777.4300 309.5773 -11870.5745 84.0433 455497.1678 16.0058 16.1058 SMD 1535500 -21.1668 -8.58407 -7.94958 0 0 -140.863 PRESSURE: 1535500 -11092 174.003 -12.4585 174.003 -11751.3 -40.7526 -10.7646 -39.4902 -13267.6 GPRESSURE: 1535500 922.548 177.618 -17.4168 -13.5815 321.626 -151.002 53.0581 -60.077 -1384.56 PRESSAVG: 1535500 937.887 117.297 -55.386 117.297 375.159 -95.8141 -49.0578 -96.0556 -1279.84 GPRESSAVG: 1535500 940.162 112.081 -58.7233 104.034 381.46 -93.1022 -39.1439 -84.5553 -1287.84 ENERGY: 1535500 6389.2488 12181.5408 5124.3875 243.8785 -113370.5774 1185.4572 1.5774 0.0000 35322.5743 -52921.9130 309.4744 -88244.4873 -52736.0064 308.6087 -12036.9707 -46.7965 455709.7908 11.0696 11.2620 SMD 1535600 -21.5794 -8.43836 -8.25688 0 0 -119.581 PRESSURE: 1535600 -11474.9 261.724 -243.358 261.724 -11908.3 -20.9962 -243.269 -27.4078 -13217.6 GPRESSURE: 1535600 803.253 93.9232 -240.79 147.455 309.952 -37.9831 -139.047 -36.3195 -1121.6 PRESSAVG: 1535600 849.71 83.7015 15.2934 83.7015 348.445 18.6297 18.3858 13.458 -1214.42 GPRESSAVG: 1535600 849.836 82.9695 23.6404 88.9524 351.277 17.6903 16.9107 1.80951 -1211.43 ENERGY: 1535600 6466.3600 12255.1978 5038.0016 238.8178 -113455.7003 1368.4659 1.1183 0.0000 35087.7064 -53000.0326 307.4167 -88087.7389 -52816.1845 309.0110 -12200.2412 -2.7970 455234.8560 -5.4218 -3.4389 SMD 1535700 -21.5311 -8.19677 -8.58952 0 0 -96.5397 PRESSURE: 1535700 -11442.3 -119.008 -97.3148 -119.008 -11873.4 -30.5217 -103.576 -43.6481 -13345.3 GPRESSURE: 1535700 860.715 19.0083 -30.1384 58.532 255.853 -105.211 -142.02 -9.05167 -1184.18 PRESSAVG: 1535700 817.872 105.503 -50.4023 105.503 394.199 -68.402 -52.736 -77.1708 -1209.75 GPRESSAVG: 1535700 816.872 114.284 -55.1603 100.277 382.413 -48.5061 -53.9735 -69.7236 -1204.12 ENERGY: 1535700 6363.1577 12224.2900 5118.7779 243.3826 -113659.4859 1304.0447 1.3134 0.0000 35264.9367 -53139.5828 308.9694 -88404.5195 -52951.3181 308.8288 -12220.3398 -22.5380 455119.0371 0.7740 -1.6130 SMD 1535800 -21.7762 -7.86416 -8.89495 0 0 -75.3879 PRESSURE: 1535800 -11221.4 153.384 15.6212 153.384 -11787.4 -176.659 12.8191 -188.111 -13111.2 GPRESSURE: 1535800 824.966 95.0539 138.592 147.739 440.97 -97.6655 154.19 -29.3524 -1095.14 PRESSAVG: 1535800 717.381 175.699 -55.5203 175.699 355.086 76.0769 -57.4847 62.6093 -1035.86 GPRESSAVG: 1535800 719.105 165.248 -57.8062 163.847 352.806 62.1046 -60.7052 63.8614 -1040.65 ENERGY: 1535800 6337.5003 12222.3796 5055.9303 256.0893 -113265.4653 1150.3225 1.2058 0.0000 35202.7208 -53039.3168 308.4243 -88242.0376 -52850.0027 308.3999 -12040.0060 56.9319 455341.0519 12.2013 10.4213 SMD 1535900 -21.9069 -8.01247 -9.08834 0 0 -62.0214 PRESSURE: 1535900 -11593.9 28.2426 -183.121 28.2426 -12361.2 -37.9229 -176.727 -59.4143 -13720.5 GPRESSURE: 1535900 593.825 265.005 -164.191 33.392 249.726 127.31 -201.185 36.5867 -1504.01 PRESSAVG: 1535900 902.581 91.6565 -43.7693 91.6565 313.083 -21.7167 -40.0946 -36.3807 -1197.9 GPRESSAVG: 1535900 903.971 85.3758 -42.9037 106.334 326.164 -15.0134 -28.3723 -41.0865 -1196.79 ENERGY: 1535900 6394.8848 12185.2993 5095.0729 238.0062 -113302.6212 1162.4535 2.3599 0.0000 35117.7431 -53106.8013 307.6798 -88224.5445 -52924.2007 308.7597 -12558.5294 -220.1540 455067.4539 5.9203 11.1164 SMD 1536000 -21.5085 -7.55427 -9.43982 0 0 -37.6704 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1536000 -10929.3 305.588 24.8041 305.588 -11447.4 7.82245 22.8372 -13.5934 -13098.7 GPRESSURE: 1536000 1109.67 183.75 54.9881 238.248 767.794 129.547 0.326036 -0.0168095 -950.196 PRESSAVG: 1536000 918.619 48.7661 -46.0882 48.7661 207.771 -16.0095 -41.2903 -39.6148 -1135.69 GPRESSAVG: 1536000 911.671 57.5854 -38.6877 40.0928 208.914 -19.1796 -45.6426 -41.925 -1133.85 TIMING: 1536000 CPU: 35736.2, 0.0231317/step Wall: 35736.2, 0.0231317/step, 28.6833 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1536000 6392.3419 12264.9775 5072.9776 256.1550 -113298.7072 1087.4655 1.4870 0.0000 35130.8908 -53092.4119 307.7950 -88223.3028 -52913.2824 308.9101 -11825.1383 309.0908 455284.2341 -3.1016 -4.4219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1536000 WRITING COORDINATES TO DCD FILE AT STEP 1536000 WRITING COORDINATES TO RESTART FILE AT STEP 1536000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1536000 FINISHED WRITING RESTART VELOCITIES SMD 1536100 -21.7203 -7.69787 -9.79505 0 0 -13.0583 PRESSURE: 1536100 -11501.8 225.957 112.77 225.957 -12571.3 -368.349 102.809 -387.68 -13489.7 GPRESSURE: 1536100 644.782 39.161 -64.5299 34.9159 -194.449 -172.413 189.926 -146.245 -1225.4 PRESSAVG: 1536100 890.969 53.0833 148.404 53.0833 246.701 3.32299 141.889 -18.0444 -1058.67 GPRESSAVG: 1536100 892.195 55.5342 129.141 47.8525 239.486 2.70842 140.422 -15.1854 -1060.55 ENERGY: 1536100 6397.4991 12191.4349 5112.9528 232.2959 -113312.1766 1183.0544 2.2046 0.0000 35140.8331 -53051.9017 307.8821 -88192.7347 -52866.7497 309.4775 -12520.9247 -258.3543 455693.4019 26.3345 23.7084 SMD 1536200 -21.4742 -7.51926 -10.2387 0 -0 17.6961 PRESSURE: 1536200 -11241.2 364.573 94.8058 364.573 -11584.9 -318.648 84.7294 -332.365 -12647.7 GPRESSURE: 1536200 902.016 107.181 193.698 99.0253 579.197 -97.2142 113.682 -52.2075 -643.806 PRESSAVG: 1536200 815.175 78.2481 -4.96661 78.2481 170.036 14.0637 -15.8314 -1.09143 -982.318 GPRESSAVG: 1536200 813.757 75.434 4.92108 80.1784 170.725 15.4955 -12.8326 -0.254266 -987.162 ENERGY: 1536200 6391.0621 12332.6757 5081.9030 247.5289 -113220.9950 1189.6446 1.5098 0.0000 34944.2318 -53032.4392 306.1596 -87976.6710 -52845.6733 308.8850 -11824.6042 279.1354 455485.6995 0.9640 -0.8933 LDB: ============= START OF LOAD BALANCING ============== 35785.2 LDB: ============== END OF LOAD BALANCING =============== 35785.2 SMD 1536300 -21.4764 -7.35271 -10.3066 0 -0 22.343 PRESSURE: 1536300 -11207.4 85.4527 7.43058 85.4527 -12209.1 -214.517 7.8281 -225.974 -12962.4 GPRESSURE: 1536300 652.212 110.099 -44.4543 127.142 -53.6831 53.0833 21.8862 -92.168 -1234.98 PRESSAVG: 1536300 855.361 112.557 -6.77638 112.557 236.149 37.9806 -11.2249 23.532 -1072.05 GPRESSAVG: 1536300 853.255 112.992 -12.1472 112.665 235.224 41.9013 -24.3467 23.1354 -1072.44 ENERGY: 1536300 6298.5979 12194.2636 5089.2952 243.0519 -113071.7837 986.6046 2.1845 0.0000 35244.9600 -53012.8261 308.7944 -88257.7861 -52821.7210 308.1683 -12126.2947 -212.1516 456463.8513 6.4881 5.3470 LDB: ============= START OF LOAD BALANCING ============== 35787.5 LDB: TIME 35787.5 LOAD: AVG 1.54231 MAX 1.59276 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25841 LDB: TIME 35787.5 LOAD: AVG 1.54231 MAX 1.59276 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25841 LDB: ============== END OF LOAD BALANCING =============== 35787.5 SMD 1536400 -21.723 -7.67444 -10.1635 0 -0 12.3344 PRESSURE: 1536400 -11855.5 -74.2322 -356.445 -74.2322 -12198.9 -234.742 -350.147 -250.842 -13447 GPRESSURE: 1536400 311.968 56.216 -61.2427 -22.2365 -102.549 -137.862 -354.803 -281.432 -1532.21 PRESSAVG: 1536400 898.816 36.9549 -39.8585 36.9549 295.914 -29.9624 -36.7569 -44.6358 -1164.94 GPRESSAVG: 1536400 900.925 35.1214 -37.8888 49.5874 307.157 -39.2449 -17.5033 -47.2152 -1162.01 ENERGY: 1536400 6419.1669 12219.4442 5029.5964 233.1429 -113325.8794 1057.3971 2.0528 0.0000 35370.8397 -52994.2396 309.8973 -88365.0793 -52809.4039 308.7967 -12500.4649 -440.9305 455111.9506 9.9296 15.3573 SMD 1536500 -21.615 -7.80498 -10.0614 0 -0 5.17132 PRESSURE: 1536500 -11350.4 195.72 -482.365 195.72 -11493.9 89.9751 -484.408 72.3961 -13032.6 GPRESSURE: 1536500 715.14 129.335 -237.948 87.338 626.278 221.394 -354.965 -70.347 -968.616 PRESSAVG: 1536500 703.445 80.9793 -46.134 80.9793 383.044 11.632 -40.9208 -5.07715 -1087.06 GPRESSAVG: 1536500 706.122 87.4016 -49.6458 67.2671 378.032 8.9736 -57.2998 -10.6324 -1085.18 ENERGY: 1536500 6391.6102 12254.4195 5047.6707 244.7423 -113192.9850 1062.2916 1.1513 0.0000 35216.0282 -52975.0713 308.5409 -88191.0994 -52782.7487 309.3316 -11958.9499 124.2670 456152.1496 -0.1886 -0.3410 SMD 1536600 -21.5807 -7.61444 -10.4579 0 -0 32.6492 PRESSURE: 1536600 -11623.3 195.437 -445.712 195.437 -11880.7 -57.3271 -445.156 -77.0259 -13471.7 GPRESSURE: 1536600 512.054 122.242 -368.184 -12.9875 246.546 52.9529 -317.075 -20.9688 -1515.6 PRESSAVG: 1536600 692.364 71.2262 -13.3028 71.2262 393.762 -12.8985 -15.4639 -31.5729 -1103.34 GPRESSAVG: 1536600 692.078 70.1324 -7.78623 79.9185 390.807 -5.48304 -2.51295 -38.4453 -1096.43 ENERGY: 1536600 6390.9306 12224.9127 5106.1295 260.3996 -113258.8062 1026.8539 1.2175 0.0000 35326.5854 -52921.7771 309.5096 -88248.3625 -52730.5069 309.6904 -12325.2284 -252.3334 454703.9700 -5.7382 -4.5146 SMD 1536700 -21.5596 -7.33898 -10.5686 0 -0 40.2727 PRESSURE: 1536700 -11410 12.2301 -507.997 12.2301 -11798.3 -15.6983 -497.894 -37.4961 -13118.4 GPRESSURE: 1536700 763.485 38.0326 -216.365 60.8288 668.259 -17.1784 -317.245 63.9604 -1079.03 PRESSAVG: 1536700 768.359 -10.8632 8.55679 -10.8632 390.901 11.5078 12.3074 -8.39231 -1149.74 GPRESSAVG: 1536700 761.119 -5.57199 13.2952 -15.4802 397.341 8.50378 -3.79344 6.58768 -1157.16 ENERGY: 1536700 6413.4813 12182.4783 5100.4098 258.1484 -113234.3359 1164.7545 2.1943 0.0000 35210.6816 -52902.1877 308.4941 -88112.8693 -52713.5926 309.8849 -12108.9166 117.5703 455481.2964 3.1720 0.4331 SMD 1536800 -21.5191 -7.50776 -10.7183 0 -0 50.602 PRESSURE: 1536800 -11863.5 -336.607 -160.605 -336.607 -12184.2 51.7269 -143.445 32.522 -13340.6 GPRESSURE: 1536800 354.154 -162.864 -102.572 -249.785 229.303 8.5208 -212.269 98.9791 -1002.37 PRESSAVG: 1536800 740.346 34.5377 -52.0678 34.5377 381.779 -1.03948 -43.2111 -20.5678 -1098.7 GPRESSAVG: 1536800 746.288 31.5897 -60.6125 36.4562 376.337 1.97011 -39.2127 -18.4949 -1090.22 ENERGY: 1536800 6449.1146 12250.0277 5066.9859 239.1881 -113468.0911 1138.9287 2.6063 0.0000 35366.3060 -52954.9339 309.8576 -88321.2399 -52765.9750 309.2334 -12462.7767 -139.6380 455748.4807 7.8079 10.8011 SMD 1536900 -21.7114 -7.61911 -10.4586 0 -0 32.4918 PRESSURE: 1536900 -11323.2 -67.0525 -199.973 -67.0525 -12039.5 164.707 -196.538 151.414 -13298.9 GPRESSURE: 1536900 816.762 60.9545 -38.177 74.2214 271.918 195.014 20.6227 16.0534 -1346.48 PRESSAVG: 1536900 759.352 43.7842 -52.5491 43.7842 402.803 -73.7682 -39.4734 -92.2148 -1147.15 GPRESSAVG: 1536900 758.043 39.9307 -48.835 29.9154 404.282 -81.8601 -36.6935 -100.075 -1153.45 ENERGY: 1536900 6441.9442 12243.0224 5028.7901 240.8054 -113330.3772 1209.9634 1.0393 0.0000 35204.7235 -52960.0889 308.4419 -88164.8124 -52780.5099 309.2279 -12220.5106 -85.9335 455810.1257 5.0006 2.9573 SMD 1537000 -21.7205 -7.36545 -10.275 0 -0 19.6641 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1537000 -11645.7 328.767 -250.28 328.767 -11759.2 13.7089 -237.864 6.02127 -13148.6 GPRESSURE: 1537000 542.403 145.195 -186.063 352.799 734.947 1.82253 -68.7335 27.6052 -822.194 PRESSAVG: 1537000 731.211 60.5268 17.5884 60.5268 365.603 24.8907 25.0933 15.6367 -1153.45 GPRESSAVG: 1537000 732.113 58.0352 17.2184 72.4265 361.609 21.1075 30.9054 25.0502 -1152.95 TIMING: 1537000 CPU: 35759.3, 0.0231343/step Wall: 35759.3, 0.0231343/step, 28.6801 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1537000 6400.5890 12343.1989 5124.3351 238.5382 -113487.0394 1316.3490 1.2445 0.0000 35026.7001 -53036.0846 306.8822 -88062.7847 -52860.2554 308.9773 -12184.5058 151.7189 456223.9463 -18.8799 -19.7427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1537000 WRITING COORDINATES TO DCD FILE AT STEP 1537000 WRITING COORDINATES TO RESTART FILE AT STEP 1537000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1537000 FINISHED WRITING RESTART VELOCITIES SMD 1537100 -21.4402 -7.48945 -10.3068 0 -0 21.805 PRESSURE: 1537100 -12490.5 286.408 28.5863 286.408 -12299.7 -322.815 29.3599 -322.891 -13944.9 GPRESSURE: 1537100 25.0816 212.173 -161.893 157.148 64.2392 -94.3046 -36.3349 -79.3093 -1636.45 PRESSAVG: 1537100 653.978 157.13 117.572 157.13 424.972 -74.2391 122.794 -76.5197 -1162.46 GPRESSAVG: 1537100 652.183 164.482 118.205 150.92 425.462 -65.5872 117.559 -86.0682 -1164.36 ENERGY: 1537100 6453.0879 12304.3590 5083.8863 263.2708 -113477.3634 1131.0858 1.9658 0.0000 35202.0807 -53037.6270 308.4187 -88239.7078 -52854.4377 308.6898 -12911.6973 -515.7083 455332.0985 -27.8381 -28.9054 SMD 1537200 -21.438 -7.44772 -10.1298 0 -0 9.43654 PRESSURE: 1537200 -11471.7 242.276 -82.9387 242.276 -11724.5 312.252 -76.4828 306.168 -13411.6 GPRESSURE: 1537200 833.192 224.73 -37.2183 168.095 550.887 221.249 52.5819 252.064 -1148.9 PRESSAVG: 1537200 688.521 48.7507 38.6981 48.7507 444.972 92.4267 42.8843 86.6972 -1162.57 GPRESSAVG: 1537200 689.217 36.4631 50.1065 64.0619 443.952 93.6305 45.079 91.3988 -1165.21 ENERGY: 1537200 6416.7511 12281.9747 5037.7358 233.3998 -113280.7852 1230.7790 2.2037 0.0000 35083.3608 -52994.5803 307.3786 -88077.9411 -52815.3922 308.9338 -12202.6267 78.3922 455284.2824 -9.6912 -10.6798 SMD 1537300 -21.7726 -7.37613 -10.3059 0 -0 21.6017 PRESSURE: 1537300 -11261.1 45.1993 -59.9111 45.1993 -11860.4 -203.406 -60.9937 -211.085 -13531.4 GPRESSURE: 1537300 819.708 4.16939 161.747 144.604 471.02 -104.302 33.3073 -133.187 -1280.01 PRESSAVG: 1537300 765.504 14.0428 22.0156 14.0428 380.078 21.5803 24.1296 15.7253 -1144.44 GPRESSAVG: 1537300 767.81 25.6672 5.26913 9.64044 378.724 25.0895 28.0128 7.4944 -1146 ENERGY: 1537300 6426.4169 12358.6133 5072.9404 253.2232 -113532.5591 1254.9692 1.1460 0.0000 35257.1711 -52908.0789 308.9014 -88165.2500 -52726.9993 309.6076 -12217.6141 3.5729 455445.1986 0.3797 0.1779 SMD 1537400 -21.8054 -7.13105 -10.1464 0 -0 10.4479 PRESSURE: 1537400 -11284.8 -176.933 63.7749 -176.933 -11533.7 -73.7451 62.5523 -78.9784 -12945 GPRESSURE: 1537400 801.071 -161.905 87.4149 -143.405 658.47 23.8435 167.677 -19.6608 -915.241 PRESSAVG: 1537400 767.753 -29.0017 -33.0172 -29.0017 414.208 -56.4583 -36.6123 -61.8962 -1169.03 GPRESSAVG: 1537400 767.552 -42.2006 -19.8888 -33.5212 416.934 -63.9276 -44.7587 -51.6612 -1162.03 ENERGY: 1537400 6359.5996 12205.1170 5068.3922 252.0004 -113534.1771 1289.4327 1.3251 0.0000 35366.1288 -52992.1813 309.8560 -88358.3101 -52809.0188 310.2534 -11921.1455 181.4333 456134.3197 4.3114 7.4867 SMD 1537500 -21.6593 -7.41692 -10.6948 0 -0 48.4842 PRESSURE: 1537500 -11628.6 38.2212 25.8698 38.2212 -11812.7 -134.217 22.0462 -141.166 -12891.2 GPRESSURE: 1537500 543.151 175.106 21.6757 205.96 149.815 -155.903 -56.2936 -193.763 -965.406 PRESSAVG: 1537500 712.194 27.3083 15.708 27.3083 327.553 30.4418 12.2957 26.761 -1093.26 GPRESSAVG: 1537500 713.242 35.5266 9.05409 32.7942 320.29 40.8625 17.1309 29.4119 -1096.99 ENERGY: 1537500 6469.3530 12236.1119 5001.0396 254.2579 -113471.9350 1142.3338 2.3419 0.0000 35376.2240 -52990.2728 309.9445 -88366.4968 -52807.1722 309.7445 -12110.8282 -90.8132 456897.0155 -17.8363 -21.1517 SMD 1537600 -21.0807 -7.2237 -10.8625 0 -0 60.0628 PRESSURE: 1537600 -11902.8 -129.655 -106.742 -129.655 -11738.6 -40.0233 -114.266 -55.7499 -12845.5 GPRESSURE: 1537600 554.662 36.4129 -73.871 43.9261 397.405 9.63029 -79.4045 -117.203 -837.717 PRESSAVG: 1537600 654.773 56.1219 25.7226 56.1219 388.698 108.077 18.2983 98.0355 -1095.16 GPRESSAVG: 1537600 655.762 50.5527 24.2302 57.6362 392.253 106.813 16.3276 95.6963 -1097.68 ENERGY: 1537600 6383.6255 12263.6300 5103.0633 256.3927 -113129.0983 1025.2592 3.6437 0.0000 35102.6363 -52990.8474 307.5475 -88093.4837 -52806.6861 309.7493 -12162.2961 38.1171 456654.3127 -17.2281 -16.5546 SMD 1537700 -21.909 -7.17152 -10.7859 0 -0 54.6751 PRESSURE: 1537700 -11957.5 -232.969 -249.629 -232.969 -12257.5 -123.755 -252.029 -132.198 -13711.7 GPRESSURE: 1537700 517.653 -64.1636 -92.5627 -148.317 173.011 -113.689 -99.2334 -3.16202 -1420.74 PRESSAVG: 1537700 693.619 33.7424 -120.679 33.7424 415.832 94.8668 -127.095 80.6445 -1046.9 GPRESSAVG: 1537700 704.638 32.9485 -117.809 40.9165 422.946 83.9391 -119.856 90.0152 -1043.83 ENERGY: 1537700 6363.0587 12173.7396 5032.2042 245.9856 -113167.1591 1090.4557 1.1259 0.0000 35134.2055 -53126.3837 307.8241 -88260.5892 -52941.9875 308.7495 -12642.2436 -243.3592 456190.6444 20.8513 27.9168 SMD 1537800 -22.268 -7.00154 -10.627 0 -0 43.5631 PRESSURE: 1537800 -10906.7 112.16 106.788 112.16 -11928.7 -226.226 94.9233 -230.171 -12727.7 GPRESSURE: 1537800 1227.2 116.932 77.148 189.26 570.962 -78.5231 67.0912 13.4026 -480.417 PRESSAVG: 1537800 778.431 -55.1656 -66.884 -55.1656 274.101 -43.1697 -72.8496 -49.4719 -1019.5 GPRESSAVG: 1537800 765.277 -44.0876 -69.0598 -58.9692 273.417 -32.2664 -74.6468 -53.3159 -1024.32 ENERGY: 1537800 6366.6536 12083.5492 5095.7257 235.7631 -113506.1110 1382.9801 0.9558 0.0000 35048.9903 -53291.4932 307.0775 -88340.4835 -53104.0640 308.1742 -11854.3785 439.2487 455050.4049 11.0109 4.7908 SMD 1537900 -22.1323 -7.13112 -10.1871 0 -0 12.9308 PRESSURE: 1537900 -11799.8 -122.086 -322.577 -122.086 -12470 19.3674 -343.785 12.9039 -13021.9 GPRESSURE: 1537900 523.626 214.894 -206.241 6.12122 148.854 32.0472 -374.185 118.984 -1047.96 PRESSAVG: 1537900 701.857 -21.8034 -28.1211 -21.8034 203.662 10.5759 -43.9076 8.31527 -945.975 GPRESSAVG: 1537900 705.063 -19.8957 -23.9817 -28.1556 201.144 13.8511 -42.9148 -2.97733 -939.325 ENERGY: 1537900 6414.2521 12209.1625 5030.2517 249.1154 -113286.5585 1025.9567 1.3339 0.0000 35112.6136 -53243.8725 307.6349 -88356.4861 -53062.2746 307.6896 -12430.5576 -125.1607 455701.7141 -13.4856 -11.0392 SMD 1538000 -21.6815 -7.41222 -10.0019 0 0 -0.00368655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1538000 -12089.4 356.598 200.99 356.598 -11981.7 -3.30288 189.044 -20.5996 -12925.5 GPRESSURE: 1538000 308.676 309.539 169.885 311.127 267.299 -51.3071 77.9626 69.2576 -1007.01 PRESSAVG: 1538000 776.257 61.7037 6.6251 61.7037 259.172 2.58857 -9.13868 -8.36211 -1060.36 GPRESSAVG: 1538000 773.64 59.3946 9.04974 60.4841 263.011 -4.07269 -13.893 -8.09886 -1060.29 TIMING: 1538000 CPU: 35782.7, 0.0233127/step Wall: 35782.7, 0.0233127/step, 28.8948 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1538000 6434.6827 12103.7557 5022.1631 222.8662 -113405.5967 1281.3641 2.1896 0.0000 35130.0991 -53208.4763 307.7881 -88338.5754 -53024.2146 308.0199 -12332.2001 -143.6782 456226.4977 -8.3105 -7.8790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1538000 WRITING COORDINATES TO DCD FILE AT STEP 1538000 WRITING COORDINATES TO RESTART FILE AT STEP 1538000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1538000 FINISHED WRITING RESTART VELOCITIES SMD 1538100 -20.8716 -7.69521 -9.86937 0 0 -9.28437 PRESSURE: 1538100 -11459.5 -301.142 153.105 -301.142 -12376.9 -231.018 138.926 -257.656 -12991.6 GPRESSURE: 1538100 758.019 -45.3753 160.07 -152.538 14.5304 131.55 -62.8387 -252.966 -1051.53 PRESSAVG: 1538100 670.459 52.0589 60.2986 52.0589 280.57 -68.5075 49.6112 -88.8918 -954.625 GPRESSAVG: 1538100 663.384 34.963 56.8786 55.6504 283.66 -66.3617 53.1322 -81.1534 -961.652 ENERGY: 1538100 6309.7616 12192.3342 5068.5715 236.0493 -113353.8514 1220.6100 2.9523 0.0000 35154.1047 -53169.4677 307.9984 -88323.5724 -52984.2616 307.6189 -12276.0080 -92.9934 456374.7925 -1.1985 -4.8696 SMD 1538200 -21.5869 -7.65517 -9.82478 0 0 -12.4518 PRESSURE: 1538200 -12013.2 -203.313 265.051 -203.313 -12036.2 -277.459 235.53 -307.705 -13185.7 GPRESSURE: 1538200 415.431 100.454 345.72 -116.664 225.448 -76.926 179.645 -31.2039 -936.882 PRESSAVG: 1538200 697.595 34.5864 66.9359 34.5864 339.62 -49.6419 39.7896 -79.7287 -1048.96 GPRESSAVG: 1538200 709.262 46.1041 58.6578 37.1137 335.041 -52.2772 36.0128 -89.1691 -1044.27 ENERGY: 1538200 6374.5979 12159.7652 5036.1764 239.3354 -113353.6292 1226.9282 4.0071 0.0000 35092.4854 -53220.3337 307.4585 -88312.8190 -53040.7108 308.2291 -12411.7137 -98.6676 456312.8228 -3.9140 0.0110 SMD 1538300 -22.0779 -7.30416 -9.58616 0 0 -29.1007 PRESSURE: 1538300 -11414.2 247.13 113.5 247.13 -12422.7 -158.95 95.6657 -188.264 -13051.8 GPRESSURE: 1538300 735.325 140.557 175.612 184.561 110.356 3.24309 190.564 -34.249 -900.191 PRESSAVG: 1538300 756.681 119.102 79.2742 119.102 185.732 5.20407 53.743 -22.4813 -947.146 GPRESSAVG: 1538300 755.709 116.322 78.7756 106.329 176.324 2.76532 58.643 -18.8372 -944.404 ENERGY: 1538300 6377.7334 12140.1145 5081.0262 245.5316 -113490.4425 1221.8207 2.7133 0.0000 35157.2346 -53264.2681 308.0258 -88421.5028 -53084.3533 308.6929 -12296.2388 -18.1700 455070.4280 -1.5776 -4.1234 SMD 1538400 -22.0796 -7.52587 -9.87392 0 0 -9.17712 PRESSURE: 1538400 -11874.8 400.131 114.863 400.131 -12022 -13.2851 103.725 -43.7213 -13510.4 GPRESSURE: 1538400 380.27 137.986 215.749 256.124 311.74 -321.043 -119.259 -245.089 -1352.65 PRESSAVG: 1538400 869.149 111.806 27.6655 111.806 264.671 46.1557 13.1645 14.5758 -1185.53 GPRESSAVG: 1538400 856.638 123.16 38.0674 121.769 267.252 45.0037 11.9777 18.8548 -1179.97 ENERGY: 1538400 6369.4621 12149.8879 5088.2240 243.4314 -113139.5068 983.5339 3.0747 0.0000 35062.3566 -53239.5364 307.1946 -88301.8929 -53056.4579 307.9940 -12469.0695 -220.2126 455304.2906 -17.2368 -18.6942 SMD 1538500 -21.5631 -7.5989 -10.4916 0 -0 33.671 PRESSURE: 1538500 -11083.8 306.766 -11.64 306.766 -12088.3 154.499 -29.7214 135.29 -12795.2 GPRESSURE: 1538500 1044.76 281.728 -152.852 179.916 485.097 -0.0100424 89.1301 181.149 -580.257 PRESSAVG: 1538500 803.22 127.036 -1.30569 127.036 291.224 -7.75189 -17.0466 -29.7291 -1024.22 GPRESSAVG: 1538500 806.113 113.427 -3.19195 133.52 296.912 -10.5666 -22.5153 -40.9081 -1026.08 ENERGY: 1538500 6405.1844 12187.2900 5039.6914 258.1903 -113564.3436 1277.8775 2.5364 0.0000 35067.9480 -53325.6256 307.2436 -88393.5736 -53141.2006 307.7620 -11989.1179 316.5343 454320.2953 23.4082 25.6481 SMD 1538600 -21.3019 -7.33049 -10.4162 0 -0 28.3625 PRESSURE: 1538600 -11241.5 589.177 116.353 589.177 -12251.2 349.436 98.1022 332.035 -13308.6 GPRESSURE: 1538600 897.138 334.131 -94.7172 274.785 239.954 274.155 -57.6076 79.4379 -1230.84 PRESSAVG: 1538600 764.373 158.738 27.858 158.738 263.847 1.30426 13.2188 -18.0432 -1078.27 GPRESSAVG: 1538600 772.214 168.515 24.9505 143.619 260.626 3.9968 8.51495 -2.6944 -1083 ENERGY: 1538600 6379.0217 12060.4774 5078.0687 250.3396 -113441.5708 1194.8334 2.8687 0.0000 35191.7629 -53284.1985 308.3283 -88475.9615 -53104.8457 308.3588 -12267.0847 -31.2507 455358.0396 -16.6840 -16.7190 SMD 1538700 -21.7043 -7.59613 -10.2587 0 -0 17.3487 PRESSURE: 1538700 -10772.8 485.901 -57.0261 485.901 -12041.4 203.292 -71.5864 184.538 -12783.1 GPRESSURE: 1538700 1435.59 120.696 -123.867 70.6252 716.08 201.47 -290.083 77.4012 -701.635 PRESSAVG: 1538700 811.491 127.735 23.8766 127.735 227.445 112.737 5.53397 92.9622 -1083.86 GPRESSAVG: 1538700 802.704 119.391 26.737 133.632 231.207 111.044 15.5845 81.1532 -1083.23 ENERGY: 1538700 6311.5093 12098.2540 5046.4563 237.1788 -113458.7103 1241.5209 2.8433 0.0000 35191.4655 -53329.4822 308.3257 -88520.9478 -53144.1790 308.5792 -11865.7484 483.3456 455140.8783 -14.9755 -16.4411 SMD 1538800 -21.9913 -7.41307 -9.71041 0 0 -20.8149 PRESSURE: 1538800 -11128.8 292.057 340.926 292.057 -12875.2 178.222 325.186 169.234 -13365.8 GPRESSURE: 1538800 1045.83 71.7515 -21.0953 11.393 -211.486 151.946 -58.8102 -30.943 -1216.84 PRESSAVG: 1538800 897.78 114.913 90.4005 114.913 196.592 72.7128 75.7768 60.7225 -1042.86 GPRESSAVG: 1538800 900.146 122.991 84.5052 104.391 197.569 74.6243 68.005 52.5386 -1044.07 ENERGY: 1538800 6388.8223 12073.4232 5090.7037 249.8347 -113676.8731 1307.0006 3.5531 0.0000 35296.7924 -53266.7431 309.2485 -88563.5355 -53082.7692 308.8577 -12456.5851 -127.4986 454232.6922 17.1715 17.8817 SMD 1538900 -22.3102 -7.39383 -9.67197 0 0 -23.5551 PRESSURE: 1538900 -11345.8 287.876 725.857 287.876 -11948.9 -102.775 727.04 -113.137 -13791.5 GPRESSURE: 1538900 639.985 115.762 225.264 138.174 132.281 -83.9737 359.884 -25.1414 -1674.27 PRESSAVG: 1538900 895.518 102.953 160.151 102.953 202.318 13.6454 153.311 4.17227 -1117.47 GPRESSAVG: 1538900 903.522 98.7986 159.603 118.119 195.433 17.2423 156.984 9.66218 -1115.72 ENERGY: 1538900 6392.5861 12101.6240 5043.5009 256.8200 -113243.2799 982.0365 2.1061 0.0000 35231.7017 -53232.9045 308.6783 -88464.6062 -53049.2540 309.3067 -12362.0500 -300.6670 456109.3987 -6.5438 -5.5865 SMD 1539000 -22.3364 -7.31612 -9.87409 0 0 -9.58178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1539000 -11421.5 84.3706 109.954 84.3706 -12280 85.4284 98.2411 66.2611 -13288.2 GPRESSURE: 1539000 729.33 0.363947 156.407 84.6502 -28.2404 196.039 81.4898 -69.8803 -823 PRESSAVG: 1539000 767.807 112.234 176.291 112.234 299.252 37.7494 169.955 25.1198 -958.657 GPRESSAVG: 1539000 764.378 114.853 181.02 113.464 291.385 33.8058 178.079 23.8723 -957.179 TIMING: 1539000 CPU: 35806, 0.0233541/step Wall: 35806, 0.0233541/step, 28.9396 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1539000 6378.4049 12160.9974 5023.7666 236.9319 -113616.4697 1278.2145 2.9013 0.0000 35268.3840 -53266.8691 308.9996 -88535.2531 -53080.0142 308.4030 -12329.8961 -40.6366 456167.9284 36.1342 32.8616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1539000 WRITING COORDINATES TO DCD FILE AT STEP 1539000 WRITING COORDINATES TO RESTART FILE AT STEP 1539000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1539000 FINISHED WRITING RESTART VELOCITIES SMD 1539100 -21.9573 -7.76798 -10.0034 0 0 -0.66991 PRESSURE: 1539100 -11289.4 213.33 61.9563 213.33 -11847.8 80.5359 53.4456 52.6292 -13601.7 GPRESSURE: 1539100 842.208 163.124 61.3377 201.251 359.589 -198.685 57.3848 -10.1263 -1385.45 PRESSAVG: 1539100 882.781 148.089 64.2329 148.089 189.24 100.496 51.6293 78.0003 -1246.26 GPRESSAVG: 1539100 885.138 155.846 75.9859 149.715 197.748 105.253 53.6898 76.3648 -1250.99 ENERGY: 1539100 6375.7060 12130.2197 5046.5734 252.4261 -113624.0529 1384.3883 3.1664 0.0000 35181.9249 -53249.6480 308.2421 -88431.5729 -53061.3717 307.9868 -12246.3158 -61.2174 455625.5418 -58.0794 -56.0348 SMD 1539200 -21.1058 -7.95111 -10.2427 0 -0 15.8874 PRESSURE: 1539200 -11777.3 -215.196 268.758 -215.196 -11989.5 557.451 259.823 536.624 -13248 GPRESSURE: 1539200 459.174 81.9319 355.028 -167.397 319.396 262.05 48.7137 385.877 -1158.76 PRESSAVG: 1539200 776.917 82.8858 54.1588 82.8858 373.407 21.9243 45.6446 -0.434863 -1148.26 GPRESSAVG: 1539200 778.653 75.9809 45.9364 82.2996 373.009 18.0199 37.1008 3.06904 -1144.99 ENERGY: 1539200 6458.7563 12073.8198 5030.5711 253.1624 -113427.0896 1159.0127 4.7301 0.0000 35158.8912 -53288.1460 308.0403 -88447.0372 -53100.3271 308.0725 -12338.2768 -126.7301 456423.8714 0.6866 2.2252 SMD 1539300 -20.6446 -7.86246 -10.0959 0 -0 5.61755 PRESSURE: 1539300 -12087.4 -105.915 55.276 -105.915 -12021.5 390.669 41.1096 371.625 -13599.2 GPRESSURE: 1539300 476.745 54.9598 30.0562 27.3229 176.458 210.82 176.654 45.6768 -1269.24 PRESSAVG: 1539300 815.656 60.7231 124.116 60.7231 337.385 98.5925 112.781 78.6082 -1140.53 GPRESSAVG: 1539300 811.631 53.2215 124.827 63.9011 343.413 107.053 112.458 79.701 -1140.49 ENERGY: 1539300 6410.1288 12257.3812 5000.2729 271.9901 -113389.1239 1130.1946 4.2569 0.0000 35111.6259 -53203.2735 307.6262 -88314.8994 -53019.9461 308.4643 -12569.3844 -205.3461 456257.0691 4.1700 4.8525 SMD 1539400 -21.3573 -7.61605 -10.2072 0 -0 13.2831 PRESSURE: 1539400 -12147.1 -82.1225 454.187 -82.1225 -11867.3 477.503 448.948 464.389 -13514.5 GPRESSURE: 1539400 560.894 0.693646 296.927 73.24 377.286 231.544 223.901 157.858 -1312.64 PRESSAVG: 1539400 766.717 72.673 35.4774 72.673 422.734 -23.0122 22.9341 -39.3049 -1143.12 GPRESSAVG: 1539400 776.642 72.8671 28.9325 61.4117 419.495 -30.1013 24.5724 -36.2322 -1140.72 ENERGY: 1539400 6428.3178 12148.4864 5063.5555 250.1694 -113612.8028 1338.3065 1.9257 0.0000 35078.1748 -53303.8666 307.3332 -88382.0414 -53125.0833 308.1636 -12509.6376 -124.8188 455554.4765 15.4424 18.4729 SMD 1539500 -20.8408 -7.60682 -10.1881 0 -0 11.8896 PRESSURE: 1539500 -11447.9 -220.608 237.694 -220.608 -11995.8 256.775 224.375 245.039 -13169 GPRESSURE: 1539500 919.495 -132.725 213.93 -142.191 735.427 243.831 142.815 98.3022 -999.818 PRESSAVG: 1539500 843.305 46.8833 83.5269 46.8833 291.681 43.8165 73.9121 28.2176 -1031.2 GPRESSAVG: 1539500 829.834 56.6744 82.5061 41.3255 293.617 41.8747 73.0809 21.8345 -1027.71 ENERGY: 1539500 6407.3102 12128.5500 4989.0252 248.8204 -113638.7606 1263.0389 2.4235 0.0000 35277.7683 -53321.8241 309.0819 -88599.5924 -53136.3735 308.4694 -12204.2263 218.3678 455514.4222 34.5955 31.9146 SMD 1539600 -21.2615 -7.28251 -10.9731 0 -0 66.3622 PRESSURE: 1539600 -10835.9 217.962 279.134 217.962 -11888 -67.4478 263.269 -77.3756 -13293.8 GPRESSURE: 1539600 1344.8 62.3389 66.3807 120.048 571.794 162.055 26.4152 -69.7255 -1150.28 PRESSAVG: 1539600 846.344 133.548 150.359 133.548 164.444 5.52647 135.523 -5.09653 -985.281 GPRESSAVG: 1539600 839.308 125.659 149.356 131.259 167.204 5.88985 137.483 7.79052 -994.381 ENERGY: 1539600 6314.4617 12219.6029 5016.7989 255.0051 -113556.3592 1222.0883 1.4258 0.0000 35166.0979 -53360.8785 308.1035 -88526.9764 -53182.8923 308.4163 -12005.8725 255.4380 455542.7263 8.5022 4.0438 SMD 1539700 -21.633 -7.31251 -10.8869 0 -0 60.2987 PRESSURE: 1539700 -11343.8 164.701 533.649 164.701 -11920.1 -310.594 522.932 -332.524 -13456.1 GPRESSURE: 1539700 871.823 109.709 334.143 249.634 243.694 -217.518 107.658 -99.2398 -1020.66 PRESSAVG: 1539700 826.766 64.6365 253.232 64.6365 144.679 17.8375 237.974 2.70313 -992.532 GPRESSAVG: 1539700 830.149 69.8993 263.784 69.0458 136.998 26.3006 223.752 -3.23793 -989.399 ENERGY: 1539700 6352.4749 12063.9794 5025.6388 248.0882 -113486.5475 1334.8153 1.7289 0.0000 35115.8645 -53343.9575 307.6634 -88459.8220 -53164.8144 308.4414 -12240.0186 31.6187 456674.3103 -7.0291 -7.4170 SMD 1539800 -21.8219 -7.20188 -10.3017 0 -0 19.5714 PRESSURE: 1539800 -11395.6 177.037 265.705 177.037 -12081.4 -103.654 257.288 -129.502 -13434.5 GPRESSURE: 1539800 549.988 273.436 53.3633 115.594 -146.185 -16.7951 196.466 -119.716 -1251.54 PRESSAVG: 1539800 899.592 25.9748 269.864 25.9748 215.222 17.7135 259.658 -7.34095 -1080.9 GPRESSAVG: 1539800 902.027 24.8395 256.683 28.2766 215.59 14.4843 277.699 -12.9461 -1080.58 ENERGY: 1539800 6408.7030 12306.5334 5039.6712 245.3912 -113572.6254 1095.3450 2.3991 0.0000 35192.2820 -53282.3005 308.3329 -88474.5824 -53095.2474 308.0839 -12303.8283 -282.5785 457529.5677 11.3042 12.3443 SMD 1539900 -21.7755 -7.63201 -10.022 0 -0 0.0667349 PRESSURE: 1539900 -11024.9 78.7996 24.1969 78.7996 -12063 339.261 9.32331 320.394 -13478.6 GPRESSURE: 1539900 1148.91 356.414 -46.4743 88.3416 303.928 158.056 -142.032 214.186 -1087.87 PRESSAVG: 1539900 928.064 -25.3997 215.955 -25.3997 303.762 93.0365 206.447 71.8066 -1194.74 GPRESSAVG: 1539900 932.844 -31.1605 235.661 -20.0475 307.851 76.9904 198.565 69.5644 -1192.31 ENERGY: 1539900 6328.0084 12370.1736 5061.8474 252.2018 -113620.2254 1239.9676 2.1742 0.0000 35140.6468 -53225.2056 307.8805 -88365.8524 -53040.5577 308.5073 -12188.8404 121.6556 456177.7981 12.3608 16.1277 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1540000 -21.8079 -7.68124 -9.89123 0 0 -9.08565 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1540000 -11848.8 110.582 686.245 110.582 -12655.8 716.666 660.61 695.823 -13203.7 GPRESSURE: 1540000 289.823 -21.2887 347.208 237.916 -93.8189 376.154 178.697 278.234 -1294.47 PRESSAVG: 1540000 794.144 23.5871 206.971 23.5871 260.62 68.2478 190.046 47.8893 -1033.14 GPRESSAVG: 1540000 792.898 23.9782 195.522 33.0801 269.855 72.2465 183.696 52.7278 -1040.44 TIMING: 1540000 CPU: 35829.2, 0.0231426/step Wall: 35829.2, 0.0231426/step, 28.6712 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540000 6439.6008 12227.7327 5066.5909 264.2367 -113652.6899 1199.3079 3.6828 0.0000 35186.6016 -53264.9365 308.2831 -88451.5381 -53076.3673 308.7579 -12569.4397 -366.1559 455450.1569 7.2068 7.4361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1540000 WRITING COORDINATES TO DCD FILE AT STEP 1540000 WRITING COORDINATES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART VELOCITIES SMD 1540100 -21.9138 -7.65498 -9.9498 0 0 -5.08611 PRESSURE: 1540100 -11794.5 -197.111 298.799 -197.111 -11634.1 346.156 269.605 314.644 -13278.4 GPRESSURE: 1540100 625.641 -228.4 -46.6922 -283.932 750.865 177.635 -16.2769 -6.80526 -1221.19 PRESSAVG: 1540100 750.526 10.0674 179.752 10.0674 432.538 70.7792 155.096 44.2911 -1157.62 GPRESSAVG: 1540100 758.229 8.95494 182.767 -7.75768 425.798 67.2699 154.429 45.1578 -1149.36 ENERGY: 1540100 6405.0667 12150.0294 5072.4819 249.8864 -113806.7128 1433.6974 4.7346 0.0000 35142.3199 -53348.4966 307.8952 -88490.8165 -53158.1265 308.4614 -12235.6679 51.7723 455300.1405 8.4821 11.5545 SMD 1540200 -21.7855 -7.54476 -10.0103 0 0 -0.949785 PRESSURE: 1540200 -11339.7 161.71 324.148 161.71 -12077.2 130.043 301.409 106.582 -13291.7 GPRESSURE: 1540200 1117.15 7.56016 26.9775 7.97312 395.893 -54.7826 134.674 -190.974 -894.089 PRESSAVG: 1540200 818.997 -80.8617 85.7372 -80.8617 447.014 87.6122 58.8096 58.1594 -1241.05 GPRESSAVG: 1540200 809.476 -77.7783 88.9152 -74.1083 440.567 102.092 69.7491 49.8732 -1241.39 ENERGY: 1540200 6350.8683 12188.6300 5047.0350 246.0321 -114067.5805 1538.3221 3.8487 0.0000 35307.2618 -53385.5826 309.3403 -88692.8444 -53199.0128 308.2097 -12236.2296 206.3177 454200.3951 8.3206 2.8856 LDB: ============= START OF LOAD BALANCING ============== 35878.2 LDB: ============== END OF LOAD BALANCING =============== 35878.2 SMD 1540300 -21.7577 -7.6503 -10.227 0 -0 14.0345 PRESSURE: 1540300 -11088.1 137.477 87.5746 137.477 -11573.2 448.874 72.2696 425.582 -13281.9 GPRESSURE: 1540300 1225.59 269.306 -61.376 318.562 553.561 276.729 -76.7803 272.973 -1046.88 PRESSAVG: 1540300 752.515 50.7819 131.651 50.7819 391.555 -66.5636 117.831 -91.4971 -1141.09 GPRESSAVG: 1540300 748.502 55.0371 129.175 48.758 394.564 -72.2868 122.481 -94.3913 -1140.38 ENERGY: 1540300 6343.5736 12251.8615 5083.6525 238.6803 -113948.9965 1546.4248 3.0860 0.0000 35152.5312 -53329.1866 307.9846 -88481.7178 -53144.4366 308.9436 -11981.0342 244.0891 454695.5814 0.9951 0.8963 LDB: ============= START OF LOAD BALANCING ============== 35880.5 LDB: TIME 35880.5 LOAD: AVG 1.54662 MAX 1.58593 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2634 LDB: TIME 35880.5 LOAD: AVG 1.54662 MAX 1.58593 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2634 LDB: ============== END OF LOAD BALANCING =============== 35880.5 SMD 1540400 -22.0154 -7.63336 -10.4504 0 -0 29.4889 PRESSURE: 1540400 -11255.6 20.6018 297.616 20.6018 -11648 200.67 281.886 176.541 -12501.7 GPRESSURE: 1540400 1254.44 274.142 20.2416 249.202 657.492 13.5144 -92.4338 134.255 -471.426 PRESSAVG: 1540400 793.467 75.6419 89.7397 75.6419 431.588 24.7842 81.1509 1.15808 -1230.4 GPRESSAVG: 1540400 806.625 78.3319 89.0972 76.6033 434.9 31.017 71.919 7.72997 -1229.08 ENERGY: 1540400 6444.9684 12211.7504 5064.8703 241.8278 -113849.6319 1493.7046 2.8198 0.0000 35114.6977 -53274.9929 307.6531 -88389.6906 -53090.5195 308.0082 -11801.7736 480.1684 454701.9914 -1.7811 4.1482 SMD 1540500 -21.9326 -7.56949 -10.4842 0 -0 31.7675 PRESSURE: 1540500 -11829.6 5.91851 -26.3473 5.91851 -11834.4 283.156 -41.4887 258.421 -13261 GPRESSURE: 1540500 847.449 193.968 100.543 23.9004 128.715 231.769 -126.272 91.9178 -983.08 PRESSAVG: 1540500 741.106 14.2094 67.6668 14.2094 362.424 126.459 51.1062 103.455 -1105.3 GPRESSAVG: 1540500 731.8 8.72212 63.622 11.2927 367.029 124.642 49.4854 110.765 -1103.86 ENERGY: 1540500 6346.5415 12331.7035 5059.0340 256.4666 -113861.5728 1448.3461 3.1890 0.0000 35093.9315 -53322.3606 307.4712 -88416.2921 -53136.6431 308.5625 -12308.3307 -2.3054 454862.4368 -0.5895 -1.6765 SMD 1540600 -21.8754 -7.75418 -10.4797 0 -0 31.3837 PRESSURE: 1540600 -12220.9 205.644 75.9536 205.644 -12004.4 451.551 56.9725 428.876 -13237.4 GPRESSURE: 1540600 381.823 311.038 -76.2218 300.116 233.671 312.018 -191.024 239.614 -923.116 PRESSAVG: 1540600 692.258 120.746 176.677 120.746 428.245 70.0177 164.098 46.423 -1156.89 GPRESSAVG: 1540600 701.731 121.768 177.533 119.249 418.578 73.3816 164.251 43.7069 -1158.32 ENERGY: 1540600 6420.0686 12212.6420 5047.2734 246.4485 -113613.3244 1186.6944 2.9475 0.0000 35236.5701 -53260.6799 308.7209 -88497.2500 -53078.2455 308.5534 -12487.5465 -102.5410 455028.8672 -12.1296 -12.6700 SMD 1540700 -21.6672 -7.61999 -10.193 0 -0 11.3914 PRESSURE: 1540700 -11544.8 150.46 -121.008 150.46 -11816 318.424 -138.504 299.632 -13627.9 GPRESSURE: 1540700 812.03 225.044 -10.0645 295.361 432.875 163.895 -76.1692 120.778 -1311.15 PRESSAVG: 1540700 614.053 136.827 62.1935 136.827 458.067 130.099 42.2157 111.157 -1042.83 GPRESSAVG: 1540700 612.316 144.937 61.2029 138.723 451.595 127.421 39.0646 109.725 -1037.71 ENERGY: 1540700 6422.0430 12238.9352 5051.5223 248.6899 -113594.0342 1254.2668 2.4491 0.0000 35092.4755 -53283.6524 307.4584 -88376.1278 -53094.8598 308.4799 -12329.5700 -22.0802 455268.6869 9.7648 8.7319 SMD 1540800 -21.729 -7.34065 -9.96464 0 0 -4.54107 PRESSURE: 1540800 -11200.7 275.679 251.764 275.679 -11748.1 117.808 234.112 98.7757 -13253.2 GPRESSURE: 1540800 987.775 211.209 -72.7003 85.9963 453.312 139.047 -46.9682 45.6152 -1013.75 PRESSAVG: 1540800 691.855 104.618 -14.6161 104.618 300.28 52.0115 -29.0953 32.2735 -1153.4 GPRESSAVG: 1540800 687.958 99.2044 -20.4931 111.904 309.382 45.319 -24.052 24.2393 -1158.34 ENERGY: 1540800 6411.1654 12219.4097 4994.5546 269.5433 -113326.8789 1096.5340 3.0394 0.0000 35206.0975 -53126.5351 308.4539 -88332.6325 -52951.3982 309.0387 -12067.3215 142.4439 454589.1391 -53.7562 -53.6651 SMD 1540900 -21.8678 -7.05747 -9.69898 0 0 -23.0686 PRESSURE: 1540900 -11472.7 140.237 8.9305 140.237 -12405.3 282.532 -2.9203 271.11 -13332.4 GPRESSURE: 1540900 643.519 67.5948 -203.229 -92.8157 -39.6688 184.688 -186.805 235.216 -1088.17 PRESSAVG: 1540900 761.836 24.8407 73.8448 24.8407 362.228 114.469 61.0021 98.6402 -1095.65 GPRESSAVG: 1540900 762.363 28.4093 81.0691 23.9137 363.742 115.978 67.7458 105.206 -1092.07 ENERGY: 1540900 6390.7783 12295.0686 5025.8080 258.4109 -113158.1843 935.4235 1.8953 0.0000 35174.9095 -53075.8902 308.1807 -88250.7997 -52886.3939 309.0472 -12403.4725 -161.4415 455352.5601 9.4719 11.3458 SMD 1541000 -22.0522 -7.13804 -9.71766 0 0 -21.8403 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1541000 -12024.6 312.178 78.5226 312.178 -12305.6 495.721 72.2764 485.08 -13520.2 GPRESSURE: 1541000 194.708 162.658 49.2819 142.205 72.5935 298.31 53.2968 143.655 -1356.48 PRESSAVG: 1541000 752.318 12.0375 16.5086 12.0375 320.625 21.8965 7.3846 9.25233 -998.388 GPRESSAVG: 1541000 756.641 -3.51289 23.4591 14.3971 319.212 22.8929 -5.96149 10.303 -1008.24 TIMING: 1541000 CPU: 35852.5, 0.0232995/step Wall: 35852.5, 0.0232995/step, 28.8591 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1541000 6402.7076 12273.4244 5064.0702 259.2178 -113219.3511 1050.3681 0.6518 0.0000 35068.9251 -53099.9861 307.2521 -88168.9112 -52909.3409 309.0053 -12616.7765 -363.0607 455693.3329 24.8517 22.5368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1541000 WRITING COORDINATES TO DCD FILE AT STEP 1541000 WRITING COORDINATES TO RESTART FILE AT STEP 1541000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1541000 FINISHED WRITING RESTART VELOCITIES SMD 1541100 -22.0397 -7.12456 -9.91811 0 0 -7.98241 PRESSURE: 1541100 -10838.1 129.473 -2.03904 129.473 -12065.4 269.479 -17.6291 262.017 -12901.4 GPRESSURE: 1541100 1129.39 282.176 -14.3548 183.108 373.667 122.572 -106.829 67.2501 -719.345 PRESSAVG: 1541100 592.743 96.3011 59.7249 96.3011 299.777 138.67 53.5261 131.723 -913.015 GPRESSAVG: 1541100 595.159 112.033 50.5242 95.3238 288.683 134.717 62.6076 136.634 -913.522 ENERGY: 1541100 6421.4968 12225.3113 5088.7800 256.1097 -113432.0757 1230.9879 1.3043 0.0000 35053.0953 -53154.9903 307.1134 -88208.0856 -52972.8424 308.3900 -11934.9810 261.2365 456064.4020 -6.8317 -9.8932 SMD 1541200 -21.516 -7.45038 -10.2294 0 -0 13.5782 PRESSURE: 1541200 -11400.4 -83.0555 -91.8821 -83.0555 -12177.1 115.446 -104.807 108.61 -12975.8 GPRESSURE: 1541200 912.324 -117.887 -49.82 107.944 257.047 60.2004 -89.638 132.841 -962.896 PRESSAVG: 1541200 821.272 -3.99071 81.7907 -3.99071 176.164 140.619 69.6904 132.086 -1052.3 GPRESSAVG: 1541200 818.101 -2.76162 68.2912 4.97284 189.237 149.935 76.7918 117.566 -1051.17 ENERGY: 1541200 6381.5055 12252.4079 5018.8441 237.1329 -113765.4443 1348.5786 2.2012 0.0000 35250.8245 -53273.9495 308.8458 -88524.7740 -53093.4095 308.4478 -12184.4387 68.8252 456170.0141 -18.2868 -14.6092 SMD 1541300 -21.1298 -7.71083 -10.3233 0 -0 20.0318 PRESSURE: 1541300 -11810.3 157.716 55.0803 157.716 -11905.5 35.7835 49.0084 31.0039 -13940.9 GPRESSURE: 1541300 246.348 153.451 26.1161 -22.2697 185.03 -42.7751 96.875 51.5885 -1827.57 PRESSAVG: 1541300 695.104 24.4827 17.265 24.4827 214.016 72.5113 7.71218 65.1874 -983.454 GPRESSAVG: 1541300 688.182 22.8775 36.1985 17.8387 205.958 62.8825 7.32008 73.5764 -978.537 ENERGY: 1541300 6457.8368 12300.8075 5067.9952 249.0960 -113156.9091 844.7720 1.9821 0.0000 35034.4906 -53199.9290 306.9504 -88234.4195 -53012.1632 308.6755 -12552.2356 -465.3988 456869.0527 -24.7780 -28.1321 SMD 1541400 -21.4681 -7.70476 -10.3524 0 -0 21.9853 PRESSURE: 1541400 -11576.4 -91.0473 47.9828 -91.0473 -12218.3 -173.694 34.818 -180.144 -13556.3 GPRESSURE: 1541400 737.7 55.5372 13.4145 -237.772 129.275 -206.831 8.94538 -167.088 -1463.21 PRESSAVG: 1541400 704.474 30.7233 15.7074 30.7233 230.235 -16.5628 4.89877 -22.9813 -924.156 GPRESSAVG: 1541400 717.281 21.8708 25.6278 23.1079 225.374 -4.58525 1.08583 -16.4252 -924.372 ENERGY: 1541400 6450.6774 12304.1055 5041.5916 253.4980 -113435.7747 1159.4773 1.3760 0.0000 35188.7046 -53036.3443 308.3015 -88225.0489 -52845.1312 308.1737 -12450.3493 -198.7445 455271.3481 3.5175 6.0943 SMD 1541500 -21.8811 -7.3633 -10.6428 0 -0 42.0869 PRESSURE: 1541500 -11827.6 -252.973 184.241 -252.973 -12438.6 -135.166 173.151 -138.077 -13350.4 GPRESSURE: 1541500 623.406 -146.807 -15.3991 -260.649 -155.705 -306.515 114.725 -170.035 -1236.91 PRESSAVG: 1541500 729.779 -68.0119 14.0085 -68.0119 134.634 -93.5177 4.35884 -96.1725 -909.231 GPRESSAVG: 1541500 727.825 -73.745 -8.52329 -58.3329 149.968 -95.9912 5.52071 -104.53 -906.725 ENERGY: 1541500 6441.1648 12248.7305 5010.9326 264.1431 -113530.0007 1125.4281 0.5191 0.0000 35365.4116 -53073.6710 309.8497 -88439.0826 -52889.6982 308.9521 -12538.8801 -256.4023 455791.6680 -14.9394 -9.6444 SMD 1541600 -22.228 -7.17032 -10.9357 0 -0 62.3691 PRESSURE: 1541600 -11919.8 -15.3262 260.778 -15.3262 -12282.5 72.3732 241.928 69.8467 -13281.5 GPRESSURE: 1541600 673.169 57.789 270.769 -153.67 90.1436 -197.013 170.992 -114.223 -1040.24 PRESSAVG: 1541600 858.847 -22.0478 62.3341 -22.0478 168.254 4.47123 49.6583 1.9685 -953.589 GPRESSAVG: 1541600 854.356 -20.6071 80.0818 -32.9271 160.834 -9.01808 42.4423 1.10025 -957.044 ENERGY: 1541600 6481.0013 12214.9433 5060.0260 250.1178 -113402.1319 1048.5685 1.4519 0.0000 35247.6923 -53098.3308 308.8184 -88346.0231 -52918.1010 309.0210 -12494.6056 -92.3089 456484.3637 24.5042 19.3821 SMD 1541700 -21.6553 -7.54011 -11.0323 0 -0 69.0124 PRESSURE: 1541700 -11890 -33.0304 36.8542 -33.0304 -12342.2 -425.239 19.5607 -430.339 -13346 GPRESSURE: 1541700 871.007 253.187 -92.0115 25.4711 176.843 -276.51 94.8573 -266.873 -1045.34 PRESSAVG: 1541700 788.631 -24.6716 183.725 -24.6716 214.339 -58.5037 162.102 -64.5338 -873.614 GPRESSAVG: 1541700 783.452 -16.3671 170.115 -24.0739 218.239 -53.6704 162.824 -50.889 -873.167 ENERGY: 1541700 6385.4729 12294.4322 5096.5038 250.4154 -113363.1360 1068.0286 0.9307 0.0000 35197.1405 -53070.2119 308.3755 -88267.3524 -52884.0635 309.2498 -12526.0704 0.8371 456169.4402 43.1185 42.8414 SMD 1541800 -20.9544 -7.43613 -10.2233 0 -0 12.7324 PRESSURE: 1541800 -11789.9 25.1852 123.529 25.1852 -11705.4 -194.662 112.507 -198.747 -12792.1 GPRESSURE: 1541800 826.952 -68.6601 31.3235 -155.244 507.871 11.3012 118.171 28.2933 -924.643 PRESSAVG: 1541800 641.01 18.4984 96.3411 18.4984 280.294 -68.1971 83.8218 -72.9831 -1008.86 GPRESSAVG: 1541800 642.705 14.3579 105.5 21.2176 276.221 -58.8425 85.7834 -82.4486 -1015.18 ENERGY: 1541800 6422.3958 12249.0651 4998.9693 241.2986 -113555.0166 1257.0539 1.6790 0.0000 35207.4676 -53177.0873 308.4659 -88384.5549 -52994.1133 309.6170 -12095.7992 136.7267 456013.4953 -29.1864 -32.0839 SMD 1541900 -21.8179 -7.63899 -9.86391 0 0 -12.3043 PRESSURE: 1541900 -12231.7 63.3076 237.833 63.3076 -11898.6 -390.339 218.973 -398.659 -13465.2 GPRESSURE: 1541900 16.9635 77.8087 332.21 54.9486 -15.9576 -293.192 326.111 -304.366 -1389.16 PRESSAVG: 1541900 608.271 -9.01707 75.7686 -9.01707 432.083 -4.92123 61.1649 -8.93615 -987.899 GPRESSAVG: 1541900 613.018 -9.28499 71.2198 -20.2226 427.743 -9.95565 66.2542 -1.06767 -985.116 ENERGY: 1541900 6394.5539 12299.2103 5096.9718 246.8014 -113321.7590 971.4636 3.3709 0.0000 35118.4068 -53190.9802 307.6856 -88309.3871 -52997.2524 308.9273 -12531.8610 -462.7196 456304.0293 17.4849 18.5483 SMD 1542000 -22.2768 -7.36041 -10.0543 0 -0 0.85214 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1542000 -11456.5 207.009 130.903 207.009 -11446 -150.895 118.494 -150.426 -13516.5 GPRESSURE: 1542000 884.54 108.139 50.2948 116.688 487.455 -174.857 89.6296 -226.384 -1229.54 PRESSAVG: 1542000 671.866 -7.90951 68.5676 -7.90951 435.185 -9.45828 51.4512 -13.7526 -1137.55 GPRESSAVG: 1542000 674.047 -7.99192 75.1088 7.55946 436.746 -6.0942 38.0138 -22.3818 -1134.76 TIMING: 1542000 CPU: 35875.8, 0.0233757/step Wall: 35875.8, 0.0233757/step, 28.9469 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1542000 6332.6302 12263.0430 5024.8525 254.4877 -113304.6073 1069.5599 2.0149 0.0000 35227.8519 -53130.1672 308.6445 -88358.0191 -52943.4827 307.9984 -12139.6671 47.4844 456822.3009 -10.1675 -7.9887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1542000 WRITING COORDINATES TO DCD FILE AT STEP 1542000 WRITING COORDINATES TO RESTART FILE AT STEP 1542000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1542000 FINISHED WRITING RESTART VELOCITIES SMD 1542100 -21.8299 -7.20985 -10.5988 0 -0 38.6147 PRESSURE: 1542100 -11418.8 18.9418 449.959 18.9418 -11614.8 -44.4359 436.769 -33.6577 -13500.2 GPRESSURE: 1542100 807.644 -105.409 266.485 87.3979 454.068 1.29975 291.396 183.357 -1184.52 PRESSAVG: 1542100 725.852 23.8304 151.984 23.8304 449.437 -41.161 139.774 -35.6405 -1213.79 GPRESSAVG: 1542100 722.206 15.8028 136.989 23.6348 456.957 -41.7447 153.553 -32.8086 -1212.62 ENERGY: 1542100 6351.1052 12121.2091 5041.4202 252.3746 -113361.8772 1221.2709 2.3075 0.0000 35294.9836 -53077.2060 309.2327 -88372.1896 -52890.9372 308.4058 -12177.9281 25.7310 455565.5405 -12.8332 -11.1515 SMD 1542200 -21.1266 -7.12272 -10.4835 0 -0 30.5385 PRESSURE: 1542200 -11500.2 240.467 60.6624 240.467 -11051.3 -100.129 52.6449 -99.6999 -12940.9 GPRESSURE: 1542200 868.704 187.148 -182.581 304.18 819.843 140.517 -65.435 -60.7201 -971.828 PRESSAVG: 1542200 685.017 96.7159 103.951 96.7159 464.028 -90.3994 90.2407 -84.0492 -1147.97 GPRESSAVG: 1542200 691.059 102.547 116.344 83.3806 465.403 -102.339 80.8952 -75.7404 -1149.38 ENERGY: 1542200 6400.5104 12301.9386 5085.9668 243.7755 -113302.8712 1107.9152 2.4038 0.0000 35207.2277 -52953.1331 308.4638 -88160.3608 -52772.7385 308.9326 -11830.8065 238.9063 455365.8351 0.3579 2.3597 SMD 1542300 -21.3813 -7.30632 -10.3157 0 -0 18.8045 PRESSURE: 1542300 -11888.2 -308.545 225.018 -308.545 -11491.5 -194.735 214.392 -193.544 -13213 GPRESSURE: 1542300 695.975 9.36837 278.966 97.6257 524.849 -45.8073 41.6952 100.986 -1128.75 PRESSAVG: 1542300 551.637 19.6679 14.4363 19.6679 488.74 -2.97524 6.84873 -4.1379 -1080.86 GPRESSAVG: 1542300 551.535 19.279 18.5286 30.3685 490.842 -0.320502 18.1798 -3.96289 -1082.04 ENERGY: 1542300 6378.4997 12307.9678 5039.5815 245.8640 -113247.8233 1109.3060 1.2869 0.0000 35298.2217 -52867.0956 309.2611 -88165.3173 -52680.7791 309.1066 -12197.5839 30.6925 455166.7773 -13.4954 -13.2206 SMD 1542400 -22.0793 -7.77125 -10.4467 0 -0 27.8416 PRESSURE: 1542400 -11796.6 157.247 374.281 157.247 -12206.1 -155.951 363.47 -150.173 -13711.2 GPRESSURE: 1542400 633.439 92.275 208.503 181.926 97.8607 33.6885 212.292 -255.849 -1369.68 PRESSAVG: 1542400 723.845 -55.5894 45.9405 -55.5894 426.007 -20.6503 35.5151 -15.9207 -1145.91 GPRESSAVG: 1542400 724.148 -52.5084 31.917 -49.9847 423.878 -18.2918 33.0218 -27.6418 -1145.89 ENERGY: 1542400 6428.9475 12173.2537 5031.2101 234.7151 -113463.0137 1303.6037 1.7033 0.0000 35278.3000 -53011.2803 309.0865 -88289.5803 -52825.9575 310.4667 -12571.3209 -212.7940 455944.9442 1.3131 0.7112 SMD 1542500 -22.2247 -7.60745 -10.8042 0 -0 52.6112 PRESSURE: 1542500 -11505.4 -33.0586 195.374 -33.0586 -11384.7 -75.0637 196.65 -69.3346 -12762.2 GPRESSURE: 1542500 839.353 6.12089 178.26 7.8499 729.796 155.25 315.518 54.1113 -468.755 PRESSAVG: 1542500 749.355 126.373 145.997 126.373 438.518 48.7501 142.743 54.6497 -1100.27 GPRESSAVG: 1542500 740.464 135.179 156.113 119.471 434.196 45.6231 136.635 60.6266 -1099.76 ENERGY: 1542500 6364.1517 12340.1202 5025.7986 243.5448 -113424.6537 1319.2552 1.4349 0.0000 35164.2515 -52966.0968 308.0873 -88130.3483 -52781.6795 309.5577 -11884.0608 366.7979 455684.8912 29.1992 24.9677 SMD 1542600 -21.4295 -7.65152 -11.028 0 -0 68.0895 PRESSURE: 1542600 -11960.1 229.341 246.121 229.341 -11913.5 10.5882 241.596 19.903 -13898.2 GPRESSURE: 1542600 430.713 246.063 162.116 353.745 318.335 121.203 198.864 49.4343 -1615.49 PRESSAVG: 1542600 661.192 59.3256 -37.3519 59.3256 419.931 23.1184 -37.3726 30.4916 -1169.44 GPRESSAVG: 1542600 662.723 49.2223 -42.032 63.0766 421.989 43.7278 -35.9673 15.0538 -1167.32 ENERGY: 1542600 6406.4219 12279.6037 5078.8380 245.1862 -113337.0563 1115.8983 1.8691 0.0000 35145.7742 -53063.4650 307.9254 -88209.2392 -52881.6981 309.6538 -12590.5960 -288.8133 455939.0051 -29.4379 -27.5346 SMD 1542700 -21.3952 -7.38172 -11.0434 0 -0 69.0886 PRESSURE: 1542700 -11845.8 -452.609 309.969 -452.609 -12462.2 392.319 302.194 411.338 -13407.8 GPRESSURE: 1542700 523.448 -132.228 292.049 -385.966 -204.301 240.151 256.911 -10.3496 -1164.29 PRESSAVG: 1542700 718.595 75.9367 69.4772 75.9367 388.414 4.37366 60.8332 20.5299 -1068.02 GPRESSAVG: 1542700 723.614 65.7714 73.7799 73.0314 379.582 -10.2214 62.0953 37.7241 -1075.34 ENERGY: 1542700 6330.4957 12431.6327 5073.9231 243.6280 -113410.5980 1117.3827 1.7075 0.0000 35166.0078 -53045.8204 308.1027 -88211.8283 -52856.5760 310.1856 -12571.9351 -281.7136 456334.7713 12.9951 9.2867 SMD 1542800 -21.5104 -7.71645 -10.9176 0 -0 60.2792 PRESSURE: 1542800 -11663.4 -299.309 407.352 -299.309 -12281.7 -19.1465 393.985 -1.91404 -14129.4 GPRESSURE: 1542800 556.875 -216.548 260.988 -109.348 -93.7382 -110.892 157.919 -176.777 -1822.73 PRESSAVG: 1542800 796.922 -92.1696 139.123 -92.1696 409.492 -31.2641 129.906 -13.6711 -1114.81 GPRESSAVG: 1542800 797.387 -77.5894 122.583 -90.9512 409.824 -40.8797 124.322 -14.6565 -1110.37 ENERGY: 1542800 6478.5765 12307.0598 5059.1008 263.1681 -113593.9828 1318.0759 2.0720 0.0000 35133.1428 -53032.7870 307.8147 -88165.9298 -52852.0140 309.3815 -12691.4716 -453.1987 456898.3792 30.5359 32.2799 SMD 1542900 -21.5241 -7.91287 -10.4003 0 -0 24.2658 PRESSURE: 1542900 -10915.5 89.1879 -118.176 89.1879 -10910.9 33.1525 -128.577 46.6024 -12353.8 GPRESSURE: 1542900 1484.02 -2.70719 -123.6 88.2137 1209.26 -48.1055 -14.592 -190.513 -228.167 PRESSAVG: 1542900 809.686 106.762 21.98 106.762 472.918 -102.162 9.8527 -87.3281 -1253.81 GPRESSAVG: 1542900 804.32 106.794 33.3297 110.089 481.224 -98.3889 9.67959 -92.2106 -1259.18 ENERGY: 1542900 6326.5206 12180.9803 5074.4051 235.1779 -113542.6429 1567.2049 1.6172 0.0000 35140.2074 -53016.5295 307.8766 -88156.7368 -52834.8653 309.5019 -11393.3851 821.7025 455767.2589 9.5967 8.7881 SMD 1543000 -21.8056 -7.72115 -10.3248 0 -0 18.9568 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1543000 -11262.4 -124.985 73.1319 -124.985 -11532.7 71.5935 72.0831 78.7439 -13156.5 GPRESSURE: 1543000 950.831 -82.4895 98.0452 -82.2922 463.167 -25.8405 48.0301 -79.5634 -1142.54 PRESSAVG: 1543000 756.731 24.8559 49.8135 24.8559 429.287 -19.783 43.2575 -8.60929 -1139.07 GPRESSAVG: 1543000 754.589 22.5093 46.6014 20.0551 430.866 -19.8664 45.0202 -11.3997 -1140.83 TIMING: 1543000 CPU: 35899, 0.0231974/step Wall: 35899, 0.0231974/step, 28.7196 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1543000 6382.5418 12303.5377 5023.1147 237.6003 -113487.2575 1275.5585 2.0452 0.0000 35232.6457 -53030.2136 308.6865 -88262.8594 -52849.3334 308.8135 -11983.8730 90.4858 457409.6340 15.6478 14.8746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1543000 WRITING COORDINATES TO DCD FILE AT STEP 1543000 WRITING COORDINATES TO RESTART FILE AT STEP 1543000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1543000 FINISHED WRITING RESTART VELOCITIES SMD 1543100 -21.8955 -7.74679 -10.3111 0 -0 17.9292 PRESSURE: 1543100 -11601.4 -148.503 67.2168 -148.503 -12135.3 144.558 63.7054 139.689 -13073.1 GPRESSURE: 1543100 594.569 74.0718 70.6169 -68.3363 104.534 -115.606 134.743 -99.5991 -890.606 PRESSAVG: 1543100 805.548 46.9932 87.047 46.9932 353.019 -115.038 86.5378 -112.851 -1125.6 GPRESSAVG: 1543100 802.757 42.5419 93.8351 47.4576 348.609 -112.02 86.2182 -104.827 -1109.14 ENERGY: 1543100 6270.9276 12201.0936 5082.9833 275.0718 -113539.5118 1189.9440 2.0614 0.0000 35429.9808 -53087.4493 310.4155 -88517.4302 -52903.7601 309.1547 -12269.9312 -63.8341 456691.9866 10.9875 14.0759 SMD 1543200 -21.2315 -8.00532 -9.95403 0 0 -6.94587 PRESSURE: 1543200 -11616.5 -28.6083 -11.6096 -28.6083 -11917.2 -196.921 -7.98113 -200.718 -12983.4 GPRESSURE: 1543200 704.112 104.273 -0.0447137 -135.297 295.213 -321.273 83.3818 -239.326 -1049.99 PRESSAVG: 1543200 710.791 24.7773 76.377 24.7773 310.417 59.5381 77.7976 56.5625 -1138.17 GPRESSAVG: 1543200 716.939 28.3927 73.4587 17.5989 307.346 72.1055 65.9644 47.2835 -1144.07 ENERGY: 1543200 6375.5715 12329.9198 5038.4252 254.2384 -113725.8386 1436.6684 2.3869 0.0000 35209.4332 -53079.1953 308.4832 -88288.6285 -52889.0722 309.2166 -12172.3722 -16.8877 456385.3670 -38.9866 -39.9278 SMD 1543300 -20.9443 -7.87374 -9.82496 0 0 -15.9832 PRESSURE: 1543300 -11739.8 280.423 -36.8766 280.423 -11612.7 -93.094 -28.5913 -100.008 -12971.5 GPRESSURE: 1543300 798.374 217.841 -91.3301 175.669 406.545 -298.27 -96.9129 -231.319 -860.732 PRESSAVG: 1543300 835.605 25.1554 158.771 25.1554 285.509 -20.0541 166.261 -25.1347 -1089.32 GPRESSAVG: 1543300 836.431 23.1384 148.407 34.5775 291.859 -31.0917 179.567 -16.3897 -1092.79 ENERGY: 1543300 6355.5394 12202.6064 5040.3885 243.4511 -113513.7371 1369.5989 3.0594 0.0000 35218.2093 -53080.8842 308.5600 -88299.0935 -52895.3905 308.5550 -12108.0007 114.7286 456317.1915 10.5985 11.8334 SMD 1543400 -21.4531 -8.32849 -10.5361 0 -0 33.3595 PRESSURE: 1543400 -11845 191.931 74.7618 191.931 -11293.6 230.516 71.5665 230.058 -12550.4 GPRESSURE: 1543400 296.88 251.816 47.062 198.618 571.158 16.4877 -13.9671 196.635 -694.642 PRESSAVG: 1543400 606.842 102.111 158.204 102.111 419.532 36.6681 161.413 35.3376 -1043.78 GPRESSAVG: 1543400 610.08 103.779 171.484 97.2266 418.549 40.5537 157.238 24.685 -1049.91 ENERGY: 1543400 6404.9166 12231.1728 5014.2664 235.3847 -113430.9790 1242.2361 1.3888 0.0000 35308.1861 -52993.4276 309.3484 -88301.6137 -52812.8180 309.0043 -11896.3026 57.7985 455740.1199 -5.8020 -7.0933 SMD 1543500 -21.9852 -8.16775 -11.1391 0 -0 75.1844 PRESSURE: 1543500 -11163 130.08 175.229 130.08 -11762.7 -94.9567 169.369 -96.7753 -13003.2 GPRESSURE: 1543500 862.529 -82.832 183.073 -30.4989 446.181 -27.8278 48.1077 -42.9466 -1008.52 PRESSAVG: 1543500 648.853 119.883 180.597 119.883 328.105 62.3477 174.253 61.525 -1081.06 GPRESSAVG: 1543500 647.968 113.431 180.584 121.17 331.362 63.1266 180.537 74.3762 -1080.95 ENERGY: 1543500 6270.8383 12304.8508 5029.2910 265.0002 -113336.3234 1303.5968 1.3851 0.0000 35226.4562 -52934.9049 308.6323 -88161.3611 -52744.9754 309.1429 -11976.2805 100.0629 456065.9458 -34.7003 -33.8721 SMD 1543600 -22.3606 -7.49562 -10.7707 0 -0 49.5189 PRESSURE: 1543600 -11251.6 382.241 -38.0932 382.241 -12140.6 -524.584 -39.4528 -513.488 -13530.9 GPRESSURE: 1543600 885.999 102.195 -14.2174 -56.1588 80.7616 -341.964 -99.5737 -293.362 -1297.96 PRESSAVG: 1543600 785.709 65.4031 137.414 65.4031 380.867 37.0069 137.523 41.9031 -1146.94 GPRESSAVG: 1543600 781.06 70.3418 132.583 66.8666 382.045 36.0586 143.974 35.4228 -1137.92 ENERGY: 1543600 6357.6426 12309.5367 5035.6657 260.8284 -113416.1579 1207.2541 0.8874 0.0000 35308.5108 -52935.8323 309.3512 -88244.3430 -52747.9567 309.5397 -12307.7059 -110.4001 455414.5353 6.5456 8.3941 SMD 1543700 -22.1157 -7.18844 -10.1187 0 -0 4.14947 PRESSURE: 1543700 -11164.8 318.746 -29.6743 318.746 -11969.8 -22.8958 -29.7353 -15.2798 -12957.8 GPRESSURE: 1543700 972.221 90.8384 -36.58 82.8783 316.022 -37.3111 -9.58481 130.78 -1226.72 PRESSAVG: 1543700 883.061 63.3145 101.402 63.3145 296.678 -98.1866 102.218 -88.0393 -1236.22 GPRESSAVG: 1543700 888.433 69.2428 116.581 48.1546 289.302 -106.262 95.2441 -90.1455 -1240.48 ENERGY: 1543700 6343.6372 12277.3226 4967.2403 247.9254 -113297.2051 1245.5906 0.9825 0.0000 35182.0646 -53032.4418 308.2434 -88214.5065 -52844.3238 309.7493 -12030.7858 20.5081 456173.8762 -18.8257 -20.9139 SMD 1543800 -21.3438 -7.69138 -9.98336 0 0 -5.32512 PRESSURE: 1543800 -11679.6 386.286 -27.4933 386.286 -11722.8 -33.6915 -29.4316 -37.5631 -13591.8 GPRESSURE: 1543800 639.091 108.362 3.64752 163.062 74.9154 91.0432 -96.9387 161.467 -1331.19 PRESSAVG: 1543800 858.903 86.7821 120.726 86.7821 325.87 -143.636 115.642 -141.991 -1144.35 GPRESSAVG: 1543800 863.61 88.4253 103.399 102.644 321.804 -144.931 119.564 -122.982 -1138.57 ENERGY: 1543800 6466.3438 12172.1184 4999.0240 272.7950 -113253.2451 1240.3851 1.9048 0.0000 35112.8780 -52987.7958 307.6372 -88100.6738 -52808.3711 309.0340 -12331.3982 -205.7271 457074.8755 13.4731 15.6133 SMD 1543900 -21.1365 -8.02861 -10.2121 0 -0 10.4956 PRESSURE: 1543900 -11290.1 6.53198 229.792 6.53198 -11822.8 22.0529 221.9 20.229 -13548.1 GPRESSURE: 1543900 1206.96 -91.9995 159.486 -154.464 315.514 70.0835 156.774 101.384 -1393.1 PRESSAVG: 1543900 925.621 138.858 193.215 138.858 402.238 -195.759 189.101 -197.773 -1238.73 GPRESSAVG: 1543900 924.931 139.783 204.653 131.321 402.961 -190.075 170.043 -210.459 -1243.3 ENERGY: 1543900 6377.6605 12233.7668 4996.9438 240.9540 -113551.2709 1496.7005 2.9017 0.0000 35195.1345 -53007.2091 308.3579 -88202.3436 -52827.5004 309.7578 -12220.2962 43.1251 456171.4231 29.7105 28.1958 SMD 1544000 -21.3523 -7.88431 -10.523 0 -0 32.0285 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1544000 -11829.8 156.371 -229.556 156.371 -11680.3 -335.965 -229.354 -337.165 -13545.9 GPRESSURE: 1544000 763.061 108.121 -143.307 59.2065 326.074 -230.552 -127.258 -227.878 -1265.92 PRESSAVG: 1544000 791.437 107.235 98.0669 107.235 330.091 -165.04 92.3633 -164.827 -1131.29 GPRESSAVG: 1544000 775.32 96.7983 90.6705 108.589 332.225 -168.802 113.441 -165.05 -1123.26 TIMING: 1544000 CPU: 35922.2, 0.0231776/step Wall: 35922.2, 0.0231776/step, 28.6887 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1544000 6417.9937 12171.9515 5006.0319 229.8113 -113218.5247 1195.3569 1.1761 0.0000 35133.1142 -53063.0889 307.8145 -88196.2032 -52879.0021 308.7518 -12351.9952 -58.9283 456272.4751 -3.2530 -5.2391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1544000 WRITING COORDINATES TO DCD FILE AT STEP 1544000 WRITING COORDINATES TO RESTART FILE AT STEP 1544000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1544000 FINISHED WRITING RESTART VELOCITIES SMD 1544100 -21.2485 -7.74286 -10.1675 0 -0 7.2603 PRESSURE: 1544100 -11844.5 133.849 264.147 133.849 -12031.9 -160.555 267.824 -173.68 -13819.7 GPRESSURE: 1544100 550.555 115.979 135.48 220.264 -144.885 -169.74 79.3224 -322.127 -1603.29 PRESSAVG: 1544100 764.491 -24.636 57.4463 -24.636 412.939 -138.033 61.5909 -144.792 -1168.93 GPRESSAVG: 1544100 763.843 -22.5299 60.0301 -27.5884 411.638 -129.406 62.0104 -153.941 -1172.46 ENERGY: 1544100 6479.3528 12149.3262 5033.6779 247.6873 -113300.3605 1120.5904 2.3668 0.0000 35204.5903 -53062.7687 308.4407 -88267.3590 -52877.8631 309.1396 -12565.3618 -399.2069 456715.1359 2.8343 1.0060 SMD 1544200 -21.0379 -7.71279 -9.83069 0 0 -16.2099 PRESSURE: 1544200 -11408.9 159.78 117.465 159.78 -12033.4 -184.334 111.511 -196.981 -12971.7 GPRESSURE: 1544200 632.585 211.902 -53.2186 279.054 39.7997 -254.845 143.193 -197.944 -981.048 PRESSAVG: 1544200 776.905 119.722 101.892 119.722 395.757 -162.042 100.152 -173.379 -1159.98 GPRESSAVG: 1544200 780.22 123.321 97.5305 132.573 394.431 -161.393 104.629 -171.999 -1167.96 ENERGY: 1544200 6398.5325 12276.2262 5078.2421 248.6006 -113335.6291 1222.7432 2.0564 0.0000 34970.6325 -53138.5954 306.3909 -88109.2279 -52956.0683 308.6263 -12137.9946 -102.8880 456162.6272 4.2274 2.2312 LDB: ============= START OF LOAD BALANCING ============== 35971.3 LDB: ============== END OF LOAD BALANCING =============== 35971.3 SMD 1544300 -21.0827 -7.77906 -10.0877 0 -0 1.57546 PRESSURE: 1544300 -11083.1 -382.511 219.944 -382.511 -11787.4 -257.542 219.317 -273.815 -13054.5 GPRESSURE: 1544300 1069.1 -415.025 405.766 -71.4728 521.769 -297.111 204.029 -392.845 -773.491 PRESSAVG: 1544300 743.981 9.53124 137.438 9.53124 369.915 -157.288 137.931 -171.276 -1145.55 GPRESSAVG: 1544300 747.494 2.8429 146.947 3.97681 373.786 -157.039 122.671 -172.723 -1138.66 ENERGY: 1544300 6310.2663 12205.6467 5025.7950 245.2122 -113504.6802 1419.5700 1.8204 0.0000 35072.5398 -53223.8300 307.2838 -88296.3698 -53040.4921 308.3769 -11975.0023 272.4590 455342.2796 -10.5513 -5.7928 LDB: ============= START OF LOAD BALANCING ============== 35973.6 LDB: TIME 35973.6 LOAD: AVG 1.54229 MAX 1.58936 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25881 LDB: TIME 35973.6 LOAD: AVG 1.54229 MAX 1.58936 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25881 LDB: ============== END OF LOAD BALANCING =============== 35973.6 SMD 1544400 -21.3723 -7.77532 -10.6303 0 -0 39.2088 PRESSURE: 1544400 -11205.2 165.75 -1.41558 165.75 -12380.3 -218.834 -13.2826 -234.619 -13390 GPRESSURE: 1544400 630.632 -58.1586 27.5016 282.748 13.413 -100.937 145.85 -250.252 -1251.97 PRESSAVG: 1544400 821.474 22.2009 71.429 22.2009 340.782 -59.4881 61.1091 -76.7353 -1103.07 GPRESSAVG: 1544400 818.007 27.1326 73.1082 20.3013 337.669 -63.4963 64.6534 -77.6978 -1102.52 ENERGY: 1544400 6391.5621 12166.2123 5065.5397 247.0115 -113387.7095 1182.7484 2.3728 0.0000 35193.0855 -53139.1772 308.3399 -88332.2627 -52954.7585 308.9786 -12325.1461 -202.6433 455760.5180 19.7294 17.7195 SMD 1544500 -21.2061 -7.0575 -10.8223 0 -0 52.4793 PRESSURE: 1544500 -11074.6 -101.801 -54.6517 -101.801 -11800 90.7892 -53.0528 79.9869 -13182.2 GPRESSURE: 1544500 1002.87 249.796 84.3048 -55.5413 495.232 17.383 292.048 16.7798 -1153.79 PRESSAVG: 1544500 858.582 99.3517 4.82861 99.3517 271.598 -82.7878 0.263488 -94.555 -1177.08 GPRESSAVG: 1544500 862.16 94.8342 -0.436802 106.99 272.231 -77.2117 5.60962 -91.4997 -1181.99 ENERGY: 1544500 6399.4295 12183.8070 5080.0259 240.5779 -113482.9159 1385.4882 1.5973 0.0000 35128.2774 -53063.7128 307.7721 -88191.9903 -52883.6192 309.2320 -12018.9245 114.7679 454844.8197 -15.6319 -15.8651 SMD 1544600 -21.5403 -7.06281 -10.0999 0 -0 2.21898 PRESSURE: 1544600 -11345.7 -218.558 -184.723 -218.558 -11948.7 -363.924 -199.118 -368.705 -13384.1 GPRESSURE: 1544600 894.827 15.6038 -44.1517 -36.4559 476.702 -303.867 -94.4509 -364.088 -1105.69 PRESSAVG: 1544600 820.333 -4.78907 21.4957 -4.78907 445.629 -105.669 16.0552 -109.711 -1250.83 GPRESSAVG: 1544600 825.766 8.39092 10.8874 -4.46034 447.961 -113.777 16.889 -113.168 -1244.77 ENERGY: 1544600 6403.7289 12110.7246 5115.8975 239.3765 -113622.4564 1460.3958 1.4591 0.0000 35207.7585 -53083.1154 308.4685 -88290.8740 -52899.1903 308.7938 -12226.1611 88.6123 455314.9742 5.0435 9.6534 SMD 1544700 -21.8238 -7.38772 -9.39483 0 0 -46.8406 PRESSURE: 1544700 -11942.8 394.314 -270.87 394.314 -12450.8 -83.8424 -289.788 -90.8376 -13217.7 GPRESSURE: 1544700 401.755 192.523 -134.18 250.763 105.141 -169.301 -155.309 -282.101 -1157.13 PRESSAVG: 1544700 734.522 144.959 41.4586 144.959 389.675 -126.732 25.4075 -131.371 -1170.21 GPRESSAVG: 1544700 734.462 132.739 52.4633 134.154 381.623 -132.426 18.2718 -128.745 -1171.1 ENERGY: 1544700 6422.0414 11952.1556 5088.2757 257.5843 -113459.8623 1297.4035 2.0169 0.0000 35327.0930 -53113.2918 309.5140 -88440.3848 -52923.9108 308.8033 -12537.0989 -216.7459 456002.2281 -15.3364 -18.3396 SMD 1544800 -21.3936 -7.6684 -9.11293 0 0 -66.496 PRESSURE: 1544800 -11448.5 486.739 278.079 486.739 -12314.5 -126.844 273.208 -143.328 -13462 GPRESSURE: 1544800 732.436 415.287 294.126 655.982 58.6714 -511.052 92.1905 -116.549 -1326.19 PRESSAVG: 1544800 724.879 136.832 -43.1961 136.832 403.483 -73.4706 -57.8258 -79.7414 -1083.8 GPRESSAVG: 1544800 719.057 144.709 -51.2769 132.335 407.241 -67.995 -51.6968 -80.1155 -1088.78 ENERGY: 1544800 6411.5206 12183.7522 5042.6047 252.6402 -113860.1126 1441.4878 3.0036 0.0000 35426.3544 -53098.7493 310.3837 -88525.1036 -52914.0337 309.7943 -12408.3082 -178.3619 456135.9545 14.8542 12.5064 SMD 1544900 -21.2003 -7.86239 -8.80537 0 0 -87.935 PRESSURE: 1544900 -11742.8 272.127 37.2614 272.127 -12083.6 199.413 31.7853 185.176 -13345.2 GPRESSURE: 1544900 522.966 345.347 -85.6649 272.73 97.364 150.699 9.45043 -13.905 -1226.98 PRESSAVG: 1544900 657.723 213.357 53.2729 213.357 383.942 -17.0166 51.9942 -34.5831 -1086.3 GPRESSAVG: 1544900 657.437 212.28 54.31 232.617 390.633 -16.7583 48.6137 -31.1492 -1086.14 ENERGY: 1544900 6394.9350 12186.8803 5059.3248 256.2195 -113194.8337 1016.3796 2.4868 0.0000 35166.5567 -53112.0510 308.1075 -88278.6077 -52923.4211 309.4064 -12390.5240 -202.2152 456642.6967 -14.8776 -12.6915 SMD 1545000 -21.0792 -7.95193 -8.83609 0 0 -85.8695 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1545000 -11012.6 -15.0018 10.65 -15.0018 -11480.5 -47.3195 9.83934 -63.8923 -13117.7 GPRESSURE: 1545000 862.235 -18.9747 18.0722 126.032 624.024 32.8757 -34.4725 -92.515 -1132.37 PRESSAVG: 1545000 600.614 154.45 148.969 154.45 440.5 -85.181 145.323 -102.303 -1030.9 GPRESSAVG: 1545000 603.108 150.108 154.194 146.967 430.97 -84.7561 150.763 -99.9617 -1028.83 TIMING: 1545000 CPU: 35945.5, 0.023255/step Wall: 35945.5, 0.023255/step, 28.7781 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1545000 6317.5528 12158.9005 5011.1218 248.7965 -113288.2831 1091.7567 2.5182 0.0000 35297.8642 -53159.7724 309.2579 -88457.6365 -52969.2908 308.6370 -11870.2714 117.9647 455066.1574 3.4034 1.7490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1545000 WRITING COORDINATES TO DCD FILE AT STEP 1545000 WRITING COORDINATES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART VELOCITIES SMD 1545100 -20.5116 -7.89042 -8.45485 0 0 -112.427 PRESSURE: 1545100 -11320.5 54.4395 -45.776 54.4395 -12175.6 150.954 -47.9188 142.615 -13502.5 GPRESSURE: 1545100 444.598 104.814 -142.216 -74.4781 104.51 170.962 -90.4096 124.221 -1235.73 PRESSAVG: 1545100 745.563 77.6935 27.6682 77.6935 363.076 34.1041 24.4256 25.8018 -1102.9 GPRESSAVG: 1545100 755.61 82.8872 24.754 79.6078 369.254 34.7631 23.0312 15.097 -1106.63 ENERGY: 1545100 6291.8882 12269.2086 5081.8468 245.0167 -113424.0055 1113.2035 1.5197 0.0000 35129.4069 -53291.9151 307.7820 -88421.3221 -53102.7003 308.4292 -12332.8936 -228.8751 455674.7543 1.9115 6.0778 SMD 1545200 -20.1183 -8.10764 -8.10881 0 0 -136.54 PRESSURE: 1545200 -11448.9 9.17275 -209.291 9.17275 -11867.9 123.932 -205.429 110.901 -12847.4 GPRESSURE: 1545200 644.34 43.9919 -97.4286 242.355 530.04 133.273 103.468 -15.588 -824.985 PRESSAVG: 1545200 639.128 20.8343 -75.0937 20.8343 371.562 -24.3295 -73.7704 -36.55 -1051.15 GPRESSAVG: 1545200 641.984 14.6306 -73.6225 12.6754 375.024 -25.7913 -75.0492 -31.4106 -1054.7 ENERGY: 1545200 6389.4986 12192.1281 5056.3795 236.7630 -113545.8222 1092.5847 1.1044 0.0000 35338.3568 -53239.0073 309.6127 -88577.3640 -53045.5228 308.7146 -12054.7164 116.4649 456066.0815 -13.4882 -12.5636 SMD 1545300 -20.0413 -8.37916 -7.7656 0 0 -160.455 PRESSURE: 1545300 -11582.9 -124.801 -218.134 -124.801 -11963.2 -245.217 -207.066 -259.723 -12927.6 GPRESSURE: 1545300 673.841 78.6192 61.021 153.896 615.099 -310.019 126.188 -277.884 -764.928 PRESSAVG: 1545300 762.682 110.855 39.2534 110.855 401.057 -31.1329 43.6473 -44.5162 -1141.97 GPRESSAVG: 1545300 743.382 119.484 38.3782 116.428 402.54 -27.0355 48.3919 -41.3903 -1138.16 ENERGY: 1545300 6323.2390 12278.4642 5023.5117 244.5344 -113757.4428 1366.0393 0.9380 0.0000 35301.7373 -53218.9789 309.2919 -88520.7162 -53032.1142 309.2334 -12157.8942 174.6707 455197.2604 7.2572 2.5878 SMD 1545400 -20.6606 -8.73721 -8.04194 0 0 -141.325 PRESSURE: 1545400 -11368.3 176.334 -259.885 176.334 -12152.5 -144.018 -253.385 -152.885 -13403.6 GPRESSURE: 1545400 984.686 209.795 -292.835 106.366 432.038 -198.653 -310.978 -87.4707 -1170.09 PRESSAVG: 1545400 677.063 73.3302 -23.3346 73.3302 372.072 -155.844 -19.5641 -165.105 -1122.52 GPRESSAVG: 1545400 687.541 77.6091 -21.6714 67.4162 367.849 -155.989 -25.1909 -164.977 -1123.39 ENERGY: 1545400 6427.4566 12309.4199 5063.7644 258.4077 -113905.5364 1519.2247 0.7049 0.0000 35019.1086 -53307.4495 306.8157 -88326.5582 -53121.5421 309.0273 -12308.1078 82.2121 454770.8506 -24.4611 -22.6660 SMD 1545500 -21.1336 -8.42633 -8.36182 0 0 -119.169 PRESSURE: 1545500 -11524.3 308.95 -309.399 308.95 -11848.8 16.8884 -313.779 11.2104 -13440.9 GPRESSURE: 1545500 943.99 148.895 -172.702 147.321 300.659 -91.3575 -90.2948 85.4432 -1300.03 PRESSAVG: 1545500 779.311 171.37 -29.2598 171.37 396.479 -187.792 -29.3007 -194.747 -1008.17 GPRESSAVG: 1545500 777.977 159.737 -21.0836 171.246 402.844 -188.946 -40.2604 -196.488 -1009.66 ENERGY: 1545500 6392.3524 12239.6711 5130.9739 235.9424 -113667.1029 1211.8270 1.5025 0.0000 35161.6383 -53293.1953 308.0644 -88454.8336 -53105.2428 309.1704 -12271.3246 -18.4612 453959.7588 55.8738 57.0526 SMD 1545600 -20.6388 -8.29003 -8.46747 0 0 -111.898 PRESSURE: 1545600 -11720.6 -11.9734 -290.736 -11.9734 -11638.9 203.819 -283.434 202.676 -13494.8 GPRESSURE: 1545600 701.607 0.291899 -272.663 -272.87 605.213 198.799 -16.1133 50.2008 -1387.41 PRESSAVG: 1545600 697.585 112.057 -29.626 112.057 338.64 -18.6091 -24.2939 -21.7844 -1097.59 GPRESSAVG: 1545600 702.57 114.21 -43.3289 116.242 332.383 -29.8064 -9.83477 -12.7782 -1102.29 ENERGY: 1545600 6336.0304 12443.7123 4989.8181 235.7386 -113658.8767 1276.7614 1.7668 0.0000 35154.5596 -53220.4895 308.0024 -88375.0491 -53033.1487 309.0659 -12284.7707 -26.8647 454281.4778 -20.4563 -22.4454 SMD 1545700 -20.8667 -7.99415 -8.66721 0 0 -98.0897 PRESSURE: 1545700 -11585.6 -15.6046 -260.846 -15.6046 -11836.3 -304.356 -254.206 -303.599 -13629.6 GPRESSURE: 1545700 758.476 -11.9343 -70.9346 7.81795 509.939 -278.525 129.776 -147.404 -1420.17 PRESSAVG: 1545700 822.736 7.53242 -11.0325 7.53242 288.924 -102.28 -8.80884 -100.259 -1101.87 GPRESSAVG: 1545700 816.608 9.14794 -6.25372 13.1094 289.712 -97.9812 -7.2676 -106.72 -1095.2 ENERGY: 1545700 6278.7367 12354.5641 5028.8925 255.5161 -113608.4472 1223.2583 1.8718 0.0000 35215.2298 -53250.3779 308.5339 -88465.6077 -53059.2864 308.7857 -12350.5013 -50.5837 455445.5195 3.2646 3.7076 SMD 1545800 -20.8736 -8.20919 -8.68968 0 0 -96.5983 PRESSURE: 1545800 -11558.3 180.842 -112.67 180.842 -11792.9 -357.573 -102.944 -352.717 -13335.5 GPRESSURE: 1545800 729.829 257.976 68.1242 415.052 512.774 -202.16 34.0756 -171.291 -1425.27 PRESSAVG: 1545800 793.309 149.264 -116.829 149.264 464.444 -129.98 -105.866 -126.971 -1191.36 GPRESSAVG: 1545800 795.746 141.877 -117.321 136.052 459.48 -123.092 -105.755 -121.89 -1192.76 ENERGY: 1545800 6339.4861 12203.5038 5037.2635 235.2024 -113207.5778 1126.0258 2.1645 0.0000 34991.1489 -53272.7828 306.5707 -88263.9317 -53090.1781 308.2329 -12228.9054 -60.8885 455067.0411 22.1304 20.8207 SMD 1545900 -20.8951 -8.42271 -8.59631 0 0 -103.155 PRESSURE: 1545900 -11790.4 -28.2194 -182.193 -28.2194 -12028.7 -387.878 -182.316 -395.608 -12983.3 GPRESSURE: 1545900 773.291 121.357 67.2686 -67.2893 519.819 -294.35 -91.5551 -313.409 -873.305 PRESSAVG: 1545900 755.783 55.2841 -48.9692 55.2841 420.988 -219.059 -42.8468 -218.642 -1095.24 GPRESSAVG: 1545900 756.166 67.6034 -46.8203 59.2713 420.258 -213.71 -36.3274 -236.424 -1095.32 ENERGY: 1545900 6399.5493 12187.0357 5094.8560 252.8426 -113628.3248 1317.1685 2.6345 0.0000 35160.2953 -53213.9428 308.0526 -88374.2381 -53026.4138 308.0329 -12267.4596 139.9349 454488.5616 27.1766 27.0334 SMD 1546000 -20.6945 -8.09828 -8.6823 0 0 -97.2496 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1546000 -12331.8 -28.4354 -221.588 -28.4354 -12038.9 -230.496 -234.87 -235.18 -13427.7 GPRESSURE: 1546000 236.407 10.7447 194.197 284.505 318.744 -79.1965 -103.322 -73.1011 -1296.55 PRESSAVG: 1546000 694.993 67.1443 -122.608 67.1443 353.072 -62.5587 -131.203 -70.647 -1058.37 GPRESSAVG: 1546000 692.762 58.2073 -119.626 56.3392 357.505 -68.0483 -137.548 -43.8119 -1054.87 TIMING: 1546000 CPU: 35968.7, 0.0232018/step Wall: 35968.7, 0.0232018/step, 28.7058 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1546000 6358.4574 12215.5346 5050.6806 249.1383 -113143.6402 1116.9731 2.2914 0.0000 35035.4009 -53115.1641 306.9584 -88150.5650 -52927.9001 308.2192 -12599.4578 -247.1341 455891.8225 -3.4356 -1.5358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1546000 WRITING COORDINATES TO DCD FILE AT STEP 1546000 WRITING COORDINATES TO RESTART FILE AT STEP 1546000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1546000 FINISHED WRITING RESTART VELOCITIES SMD 1546100 -20.7156 -7.83816 -8.23447 0 0 -128.434 PRESSURE: 1546100 -11421.5 197.05 56.4414 197.05 -10904.3 81.6976 45.3183 81.464 -13125.3 GPRESSURE: 1546100 860.222 196.242 47.0447 194.365 884.319 57.9421 335.488 55.353 -955.822 PRESSAVG: 1546100 588.54 90.0519 -100.904 90.0519 437.903 -5.00868 -110.139 -7.37339 -1026.5 GPRESSAVG: 1546100 582.707 94.9654 -110.2 97.2492 431.816 5.32073 -115.161 -25.2253 -1028.01 ENERGY: 1546100 6280.1458 12173.2332 5056.3523 247.1447 -113503.4637 1307.5277 2.2284 0.0000 35336.4177 -53100.4139 309.5957 -88436.8316 -52912.4249 308.5461 -11817.0298 262.9065 454765.8269 -0.0200 -4.4966 SMD 1546200 -20.4513 -8.12708 -8.44991 0 0 -113.535 PRESSURE: 1546200 -11897.2 35.5187 62.0536 35.5187 -11551 -368.453 39.9794 -369.092 -13041.4 GPRESSURE: 1546200 586.036 99.5888 114.728 58.6509 603.498 -98.3317 78.4382 -349.407 -983.499 PRESSAVG: 1546200 648.217 114.688 6.32991 114.688 496.43 -164.267 -10.7503 -162.615 -1177.33 GPRESSAVG: 1546200 650.607 113.58 12.0628 122.85 497.975 -174.668 -6.35537 -158.67 -1181.06 ENERGY: 1546200 6417.2077 12209.7716 5057.1618 238.2590 -113490.5158 1309.4250 2.2070 0.0000 35099.0224 -53157.4614 307.5158 -88256.4837 -52976.8021 308.5772 -12163.2228 68.6783 455304.4118 -10.8950 -10.8246 SMD 1546300 -20.8229 -8.28513 -8.39676 0 0 -117.297 PRESSURE: 1546300 -12107.1 334.996 -164.738 334.996 -11840.4 -270.719 -176.694 -276.637 -13051.4 GPRESSURE: 1546300 356.59 299.156 -71.2103 283.568 303.65 -301.726 -74.6988 -119.022 -855.858 PRESSAVG: 1546300 630.378 75.1498 -73.294 75.1498 533.364 -42.5153 -88.5983 -46.2589 -1246.85 GPRESSAVG: 1546300 630.947 68.3308 -68.6867 70.9356 545.732 -47.475 -92.8047 -48.6309 -1242.95 ENERGY: 1546300 6403.5050 12284.4253 5113.3939 259.6387 -113573.7129 1269.8018 2.2345 0.0000 35026.5879 -53214.1258 306.8812 -88240.7137 -53032.5832 308.2380 -12332.9606 -65.2059 455441.3794 -27.7021 -22.0908 SMD 1546400 -20.8582 -8.1187 -8.57255 0 0 -105.153 PRESSURE: 1546400 -11586.7 8.57642 62.2793 8.57642 -11407.2 -85.4873 59.0885 -87.1436 -13300.9 GPRESSURE: 1546400 688.801 172.701 161.787 70.5675 715.412 7.44433 237.751 -195.013 -1130.87 PRESSAVG: 1546400 557.956 93.0866 -95.5846 93.0866 445.804 -14.2498 -105.867 -23.8683 -987.596 GPRESSAVG: 1546400 553.881 98.1061 -96.1711 97.4911 440.343 -14.2017 -99.6052 -18.9709 -984.636 ENERGY: 1546400 6337.8536 12172.8435 5014.4534 249.6384 -113587.2561 1377.1119 3.6271 0.0000 35242.3304 -53189.3978 308.7714 -88431.7282 -53008.2762 308.0943 -12098.2662 91.1150 455241.2873 5.3879 3.1961 SMD 1546500 -20.9498 -8.03452 -8.97973 0 0 -76.932 PRESSURE: 1546500 -11751.6 62.9932 18.6318 62.9932 -11931.1 14.8825 18.1452 2.57689 -13440.1 GPRESSURE: 1546500 541.665 150.031 99.2589 -77.3565 572.945 -60.4685 319.347 -114.053 -1347.76 PRESSAVG: 1546500 690.245 61.7647 24.6259 61.7647 526.074 -22.0435 25.3185 -29.8219 -1168.61 GPRESSAVG: 1546500 694.592 71.6105 16.5151 59.1116 515.049 -21.9628 25.5448 -32.1927 -1166.6 ENERGY: 1546500 6284.5669 12240.8308 5061.7721 248.4522 -113334.6032 1170.2350 2.3300 0.0000 35178.6991 -53147.7171 308.2139 -88326.4162 -52963.5002 308.7674 -12374.2466 -77.7173 455427.4023 15.9018 14.3472 SMD 1546600 -20.4326 -8.20674 -9.3936 0 0 -48.246 PRESSURE: 1546600 -11155.8 -156.993 -293.97 -156.993 -11101.2 -58.5333 -280.08 -67.0025 -12740.9 GPRESSURE: 1546600 1023.83 -22.2581 -96.4158 -118.632 1252.9 -118.562 103.243 -69.0788 -694.238 PRESSAVG: 1546600 629.285 46.5945 26.9365 46.5945 466.376 -1.55549 36.7876 -9.34785 -1120.73 GPRESSAVG: 1546600 624.665 37.1715 30.139 47.6315 478.462 5.44766 32.1297 -8.88116 -1127.87 ENERGY: 1546600 6217.5385 12238.1573 5005.0352 240.0439 -113411.2245 1344.4876 1.2962 0.0000 35202.3459 -53162.3199 308.4211 -88364.6658 -52974.9768 308.4718 -11665.9747 527.4947 455407.8071 -8.3556 -8.2468 SMD 1546700 -20.743 -7.74508 -10.0454 0 0 -3.03214 PRESSURE: 1546700 -11384.8 138.012 -169.794 138.012 -11804.7 528.848 -162.708 518.814 -13541.2 GPRESSURE: 1546700 707.087 167.874 93.0088 137.571 302.555 229.977 23.1332 237.66 -1395.23 PRESSAVG: 1546700 695.486 113.502 -32.6165 113.502 468.863 48.9718 -21.5579 39.5859 -1255.74 GPRESSAVG: 1546700 702.732 111.687 -40.7184 108.288 464.847 37.6947 -21.5414 48.6909 -1254.42 ENERGY: 1546700 6387.6351 12296.2824 5081.7275 252.2772 -113322.9860 1168.3700 2.0063 0.0000 35014.7540 -53119.9335 306.7775 -88134.6875 -52935.5505 308.4648 -12243.5677 -128.5286 455799.3439 -30.4627 -28.9464 SMD 1546800 -21.7367 -7.28255 -10.8436 0 -0 52.3608 PRESSURE: 1546800 -11846.9 319.161 -368.998 319.161 -11693.6 252.866 -376.306 244.44 -14043.9 GPRESSURE: 1546800 372.222 268.796 -251.648 300.866 455.841 119.073 -419.202 66.5387 -1726.14 PRESSAVG: 1546800 759.918 53.9941 -29.8214 53.9941 529.565 47.9588 -32.7261 34.983 -1149.88 GPRESSAVG: 1546800 755.766 57.1404 -25.8428 58.0901 528.628 49.5796 -38.3463 28.1285 -1147.02 ENERGY: 1546800 6511.9772 12262.8071 5046.8013 241.0318 -113061.3364 828.4623 3.6145 0.0000 34968.7269 -53197.9154 306.3742 -88166.6423 -53017.9320 307.4649 -12528.1242 -299.3604 456765.1746 46.5343 45.7911 SMD 1546900 -22.5857 -6.83882 -10.3988 0 -0 21.389 PRESSURE: 1546900 -11786.1 352.461 193.916 352.461 -11700.7 46.194 196.873 41.0824 -13345.8 GPRESSURE: 1546900 514.62 93.7006 13.3278 198.21 387.934 78.9335 91.6539 -34.5825 -1103.54 PRESSAVG: 1546900 730.431 87.6547 -6.03672 87.6547 444.75 21.6748 -9.42081 13.8876 -1185.1 GPRESSAVG: 1546900 729.828 83.3945 -6.77953 77.6835 437.073 33.7381 -5.72085 8.73635 -1188.45 ENERGY: 1546900 6268.8404 12203.3765 5016.1727 244.6876 -113286.5424 1111.0202 2.0380 0.0000 35222.6812 -53217.7260 308.5992 -88440.4072 -53028.8312 308.5656 -12277.5252 -66.9946 456402.1994 -3.3060 -7.1833 SMD 1547000 -22.1456 -7.20917 -10.2322 0 -0 9.7396 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1547000 -11422.7 147.094 228.537 147.094 -11869.5 -292.809 230.211 -289.749 -12617.4 GPRESSURE: 1547000 742.942 -41.0225 142.287 74.7331 438.549 -113.239 207.446 -286.381 -801.217 PRESSAVG: 1547000 661.396 147.473 36.4963 147.473 238.22 52.2714 37.7918 51.4069 -948.315 GPRESSAVG: 1547000 668.178 144.97 37.6459 150.238 241.83 48.3545 40.6892 64.6663 -950.525 TIMING: 1547000 CPU: 35991.8, 0.0231591/step Wall: 35991.8, 0.0231591/step, 28.6466 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1547000 6304.6287 12024.0990 5086.4778 254.6333 -113201.6899 1083.2039 2.0387 0.0000 35201.2639 -53245.3446 308.4116 -88446.6084 -53057.8811 308.2337 -11969.8847 126.7581 456582.3424 -16.2330 -13.5058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1547000 WRITING COORDINATES TO DCD FILE AT STEP 1547000 WRITING COORDINATES TO RESTART FILE AT STEP 1547000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1547000 FINISHED WRITING RESTART VELOCITIES SMD 1547100 -20.9784 -7.60905 -10.3625 0 -0 18.7258 PRESSURE: 1547100 -11338.1 118.925 -97.9425 118.925 -11904.6 296.768 -106.663 301.249 -12950.7 GPRESSURE: 1547100 806.183 163.955 182.368 95.1556 363.154 220.052 -108.529 235.74 -976.123 PRESSAVG: 1547100 711.64 167.396 24.5825 167.396 309.003 46.9937 21.7836 48.3013 -1035.06 GPRESSAVG: 1547100 713.239 179.614 31.2675 182.369 311.839 44.222 15.549 38.7591 -1028.09 ENERGY: 1547100 6396.9225 12223.1750 5068.2596 239.9575 -113467.3244 1271.1604 1.6536 0.0000 35132.3163 -53133.8795 307.8075 -88266.1958 -52953.2859 307.7121 -12064.4857 64.4047 455232.2817 -4.8048 -1.0030 SMD 1547200 -21.0805 -7.61047 -10.5321 0 -0 30.4354 PRESSURE: 1547200 -12045.5 456.551 278.885 456.551 -11721.9 189.177 254.468 203.63 -13274 GPRESSURE: 1547200 478.195 288.2 296.503 270.49 409.806 35.3513 269.86 138.03 -1355.04 PRESSAVG: 1547200 639.818 207.754 137.677 207.754 424.373 33.8928 117.455 43.3298 -1090.79 GPRESSAVG: 1547200 632.07 211.629 134.436 197.685 425.651 32.6687 118.746 41.4866 -1089.83 ENERGY: 1547200 6281.8075 12279.1564 5068.8610 264.3229 -113176.9968 1116.4223 3.3209 0.0000 34886.0266 -53277.0790 305.6497 -88163.1056 -53091.1787 309.0344 -12347.1281 -155.6789 455147.6741 -8.8650 -10.7026 SMD 1547300 -21.3638 -7.21145 -10.266 0 -0 11.883 PRESSURE: 1547300 -11332.5 181.19 67.5998 181.19 -11433.8 438.743 48.4572 457.58 -12582.6 GPRESSURE: 1547300 1218.26 140.939 -13.5577 58.9764 1020.28 243.661 -161.398 201.276 -298.093 PRESSAVG: 1547300 654.593 202.327 -3.43498 202.327 352.563 16.4474 -27.065 32.7423 -944.279 GPRESSAVG: 1547300 654.035 195.87 -17.0855 211.326 352.493 22.0585 -14.9939 33.4865 -947.039 ENERGY: 1547300 6266.6272 12180.4349 5074.3200 235.4771 -113838.6721 1521.0050 2.8984 0.0000 35221.7409 -53336.1686 308.5910 -88557.9096 -53146.8912 308.1332 -11782.9623 646.8128 454048.9816 20.9591 19.8297 SMD 1547400 -21.7498 -7.26649 -10.0949 0 0 -0.0764776 PRESSURE: 1547400 -11892.3 -9.05453 217.242 -9.05453 -11673 130.78 224.577 132.189 -13112.7 GPRESSURE: 1547400 485.813 23.4067 166.197 -88.8642 240.964 -70.5105 63.7752 -123.378 -1068.92 PRESSAVG: 1547400 752.162 111.521 -9.77247 111.521 339.32 -9.27551 -18.2207 -0.450012 -1126.12 GPRESSAVG: 1547400 751.414 106.35 0.244963 101.702 334.8 -14.9659 -33.5666 4.89418 -1129.05 ENERGY: 1547400 6334.9774 12237.0439 5036.4601 245.2605 -113416.0604 1131.9074 3.2096 0.0000 35074.4572 -53352.7443 307.3006 -88427.2015 -53166.7095 307.9330 -12226.0254 -114.0477 455659.4682 -11.5472 -14.2783 SMD 1547500 -21.7513 -7.06817 -10.3364 0 -0 16.6337 PRESSURE: 1547500 -11891.3 -100.705 79.4117 -100.705 -11800 216.452 84.4567 213.967 -13481 GPRESSURE: 1547500 495.833 36.5634 -126.038 148.153 422.651 -144.295 -136.707 -79.4859 -1307.25 PRESSAVG: 1547500 707.655 159.091 55.5774 159.091 422.68 -4.9395 61.364 -9.03647 -1138.29 GPRESSAVG: 1547500 709.473 164.33 55.4444 160.708 412.98 11.6163 67.2776 -18.4968 -1138.01 ENERGY: 1547500 6262.0953 12319.0355 5023.9064 243.6676 -113164.4279 1007.8313 3.1722 0.0000 34985.0041 -53319.7155 306.5168 -88304.7196 -53131.5881 307.7281 -12390.7626 -129.5874 454610.6669 -2.6508 -5.1841 SMD 1547600 -21.5614 -7.08575 -10.7682 0 -0 46.5628 PRESSURE: 1547600 -11854.1 -214.392 481.323 -214.392 -12230.8 11.6813 496.757 15.4496 -13612.7 GPRESSURE: 1547600 385.391 -11.8688 180.881 -36.7587 99.4903 46.6997 156.204 -144.935 -1437.56 PRESSAVG: 1547600 704.105 148.325 135.592 148.325 411.668 87.6806 145.344 88.1828 -997.773 GPRESSAVG: 1547600 704.06 153.692 131.21 151.079 422.904 80.3093 153.652 93.8786 -991.122 ENERGY: 1547600 6383.8021 12283.1816 4989.3623 239.8953 -113431.9614 1095.5475 2.7729 0.0000 35056.8175 -53380.5823 307.1460 -88437.3997 -53195.4658 307.9334 -12565.8937 -317.5601 454523.2752 39.3335 45.2804 SMD 1547700 -21.3498 -7.09481 -10.4694 0 -0 25.7353 PRESSURE: 1547700 -11610.5 -33.3557 495.733 -33.3557 -11318.9 -445.448 507.486 -446.712 -13347.7 GPRESSURE: 1547700 563.31 210.099 192.464 101.38 666.533 -322.385 131.644 -320.345 -1077.36 PRESSAVG: 1547700 778.706 69.2894 94.8219 69.2894 287.427 -22.5321 109.066 -21.8182 -1079.77 GPRESSAVG: 1547700 784.134 61.565 97.2685 65.34 287.706 -26.496 100.394 -21.123 -1083.64 ENERGY: 1547700 6239.8452 12039.3382 5041.0646 241.9375 -113411.1719 1204.6430 2.8716 0.0000 35289.8900 -53351.5818 309.1881 -88641.4718 -53167.1150 307.8284 -12092.3543 50.8276 454437.4865 -4.5443 -3.9325 SMD 1547800 -21.1652 -7.50691 -10.2285 0 -0 8.9301 PRESSURE: 1547800 -10946.5 130.318 140.122 130.318 -11560.3 -321.455 138.073 -320.181 -13231 GPRESSURE: 1547800 1292.91 100.596 65.3343 22.7915 716.381 73.0944 42.172 -114.927 -942.022 PRESSAVG: 1547800 704.697 66.1336 34.3697 66.1336 278.445 -22.4808 38.1469 -22.38 -1128.27 GPRESSAVG: 1547800 705.116 58.1786 31.2297 71.6473 273.134 -21.059 39.0132 -18.3282 -1126.53 ENERGY: 1547800 6354.3976 12285.7970 5110.8247 238.9243 -113889.5261 1410.0865 1.1519 0.0000 35290.0091 -53198.3350 309.1891 -88488.3441 -53014.8688 308.4026 -11912.5994 355.7562 453602.9924 -48.3753 -49.4267 SMD 1547900 -20.7438 -7.51515 -10.0488 0 0 -3.62604 PRESSURE: 1547900 -11253 -256.775 -192.409 -256.775 -12267.1 -68.125 -204.358 -66.955 -13630.6 GPRESSURE: 1547900 645.922 -124.958 -133.22 -198.624 37.1143 83.0255 -206.032 44.3163 -1430.75 PRESSAVG: 1547900 881.427 -22.25 16.0914 -22.25 255.371 -124.561 9.94498 -122.874 -1097.19 GPRESSAVG: 1547900 876.138 -15.0348 28.0241 -22.287 255.899 -125.96 12.1107 -122.164 -1093.88 ENERGY: 1547900 6374.1278 12107.9818 5099.6781 271.4179 -113774.5421 1312.1147 1.8630 0.0000 35465.4404 -53141.9183 310.7261 -88607.3587 -52953.6663 309.0213 -12383.5786 -249.2379 454629.1430 13.2029 12.7199 SMD 1548000 -20.75 -7.73623 -9.97542 0 0 -8.79456 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1548000 -11267.6 -137.175 -243.456 -137.175 -12394 -187.331 -261.53 -195.717 -13057.4 GPRESSURE: 1548000 971.761 -53.2153 -198.102 -42.2154 106.864 -54.4142 -245.492 -77.8725 -1034.96 PRESSAVG: 1548000 869.801 8.10659 18.7782 8.10659 170.502 -57.692 2.2097 -60.5312 -995.01 GPRESSAVG: 1548000 877.33 13.0013 16.1596 9.30161 172.535 -54.3242 7.76342 -71.3288 -1007.53 TIMING: 1548000 CPU: 36015.1, 0.0232753/step Wall: 36015.1, 0.0232753/step, 28.7837 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1548000 6247.7573 12105.7683 5133.8673 237.8854 -113493.8071 1160.8394 3.4198 0.0000 35502.1846 -53102.0849 311.0481 -88604.2695 -52914.5795 309.8596 -12239.6734 14.5560 454681.0720 15.0978 14.1100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1548000 WRITING COORDINATES TO DCD FILE AT STEP 1548000 WRITING COORDINATES TO RESTART FILE AT STEP 1548000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1548000 FINISHED WRITING RESTART VELOCITIES SMD 1548100 -20.7934 -7.66515 -9.71746 0 0 -26.787 PRESSURE: 1548100 -10971.9 3.67921 2.13443 3.67921 -11824.4 -65.4954 -15.0018 -77.8137 -13187.7 GPRESSURE: 1548100 1091.22 159.091 -89.6176 180.464 343.855 45.4742 -255.225 105.067 -637.832 PRESSAVG: 1548100 867.087 65.0194 54.1711 65.0194 277.553 -68.9246 39.104 -81.0648 -1097.4 GPRESSAVG: 1548100 858.896 72.5662 45.0857 60.5686 282.528 -72.5075 31.6689 -71.3737 -1093.37 ENERGY: 1548100 6362.9899 12252.4480 5089.3339 236.0490 -113290.5358 1130.1024 2.2945 0.0000 35105.8684 -53111.4497 307.5758 -88217.3181 -52922.1753 308.5614 -11994.6656 265.7484 454531.9320 15.7474 16.0191 SMD 1548200 -20.8679 -7.68228 -9.67908 0 0 -29.5231 PRESSURE: 1548200 -10876.6 44.123 41.2105 44.123 -11952 -99.4918 13.7517 -108.151 -12550.6 GPRESSURE: 1548200 1230.58 218.734 63.8847 42.4047 547.188 127.867 -41.9168 -56.4538 -222.751 PRESSAVG: 1548200 817.543 107.195 28.9258 107.195 260.696 16.5517 6.37819 7.52872 -1176.71 GPRESSAVG: 1548200 822.244 88.7001 36.4825 117.915 258.968 18.243 9.4283 3.26607 -1166.32 ENERGY: 1548200 6327.9337 12203.6124 5081.8305 258.6919 -113609.3423 1411.0967 3.8118 0.0000 35117.8962 -53204.4692 307.6812 -88322.3653 -53024.8707 308.4790 -11793.0813 518.3381 453698.0846 -32.8250 -28.3682 LDB: ============= START OF LOAD BALANCING ============== 36064.1 LDB: ============== END OF LOAD BALANCING =============== 36064.1 SMD 1548300 -21.025 -7.24997 -9.94297 0 0 -11.258 PRESSURE: 1548300 -11337.8 -412.573 -168.866 -412.573 -12784.6 -441.127 -187.373 -443.398 -13523.8 GPRESSURE: 1548300 729.862 -260.558 -31.5367 -367.525 -160.491 -202.035 -206.925 -166.884 -1151.46 PRESSAVG: 1548300 902.862 28.1615 7.92465 28.1615 272.408 6.65463 -16.7137 4.5726 -1062.03 GPRESSAVG: 1548300 895.14 28.3991 9.2423 18.955 272.63 12.4433 -22.5837 3.99045 -1059.69 ENERGY: 1548300 6338.2679 12223.4629 5112.5087 248.7669 -113081.1712 949.2390 2.0388 0.0000 35061.2143 -53145.6727 307.1846 -88206.8870 -52958.5611 308.1680 -12548.7202 -194.0288 454800.6093 37.7471 36.0267 LDB: ============= START OF LOAD BALANCING ============== 36066.5 LDB: TIME 36066.5 LOAD: AVG 1.54044 MAX 1.57386 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25725 LDB: TIME 36066.5 LOAD: AVG 1.54044 MAX 1.57386 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25725 LDB: ============== END OF LOAD BALANCING =============== 36066.5 SMD 1548400 -21.1836 -7.03779 -10.1787 0 -0 5.05297 PRESSURE: 1548400 -11379.8 -25.2467 -150.417 -25.2467 -12370.9 -232.902 -157.435 -237.828 -13352.7 GPRESSURE: 1548400 669.48 103.336 -68.4265 218.809 168.68 -126.15 -55.5718 -119.458 -1101.9 PRESSAVG: 1548400 829.602 237.907 -36.2179 237.907 229.757 -19.2755 -47.3341 -23.1574 -1100.74 GPRESSAVG: 1548400 839.463 250.203 -35.2722 230.938 229.525 -30.099 -44.5844 -19.7986 -1108.44 ENERGY: 1548400 6428.9244 12130.1652 5081.0445 234.5239 -113537.9586 1173.4275 1.5752 0.0000 35417.3274 -53070.9704 310.3046 -88488.2978 -52888.8957 308.9987 -12367.8272 -87.9144 453963.3634 -13.7926 -13.1510 SMD 1548500 -21.2215 -6.7735 -10.2955 0 -0 13.096 PRESSURE: 1548500 -11187.2 196.724 -177.257 196.724 -11977.7 -206.432 -191.144 -213.76 -12899.8 GPRESSURE: 1548500 951.627 223.611 -4.64268 21.4357 367.612 -141.618 -106.108 43.3656 -972.042 PRESSAVG: 1548500 765.172 194.256 -10.8064 194.256 326.759 -159.114 -21.0646 -164.69 -1111.17 GPRESSAVG: 1548500 763.646 177.477 -22.9833 205.791 324.092 -158.411 -16.481 -162.3 -1112.66 ENERGY: 1548500 6320.7835 12140.1361 5090.3456 255.0055 -113327.0391 1041.8106 0.9026 0.0000 35335.5285 -53142.5267 309.5879 -88478.0552 -52956.6933 308.8523 -12021.5649 115.7324 454122.6695 -6.4126 -8.3085 SMD 1548600 -21.5206 -7.26524 -10.161 0 -0 3.68261 PRESSURE: 1548600 -11813.1 20.3859 17.4907 20.3859 -11722.1 -340.027 -1.55124 -342.407 -13395.7 GPRESSURE: 1548600 626.119 270.208 64.4059 144.274 586.228 -329.094 3.08815 -330.537 -1121.34 PRESSAVG: 1548600 756.926 143.213 -60.7779 143.213 292.751 -25.5188 -76.0014 -29.2202 -1071.43 GPRESSAVG: 1548600 756.053 156.832 -48.7046 136.139 300.039 -26.8976 -74.9094 -28.8211 -1076.65 ENERGY: 1548600 6417.3568 12198.4078 5101.7274 246.8883 -113237.3082 1132.3413 1.5025 0.0000 35006.9970 -53132.0870 306.7095 -88139.0840 -52946.2151 308.3208 -12310.2714 30.3351 454745.0180 -7.2511 -6.8518 SMD 1548700 -21.4425 -7.57518 -10.0678 0 0 -2.86538 PRESSURE: 1548700 -11855.2 -7.264 -189.044 -7.264 -12418.5 -196.221 -198.868 -196.531 -13790.7 GPRESSURE: 1548700 541.474 331.373 55.1345 234.084 68.8616 -16.8873 50.0577 -36.9156 -1484.09 PRESSAVG: 1548700 852.316 41.5857 54.1471 41.5857 271.233 14.1079 38.9466 13.9761 -1123.66 GPRESSAVG: 1548700 851.396 29.8424 51.3576 50.0211 266.306 18.2896 41.5891 17.9876 -1120.18 ENERGY: 1548700 6458.0697 12181.2989 5128.3009 236.4782 -113416.5903 1171.9859 1.0123 0.0000 35051.3961 -53188.0484 307.0985 -88239.4445 -53008.6382 308.8319 -12688.1509 -291.2528 455184.4931 -0.0365 -0.8263 SMD 1548800 -20.7894 -7.58957 -9.90088 0 0 -14.5293 PRESSURE: 1548800 -11492 -386.603 499.555 -386.603 -12703.9 -98.495 497.78 -96.0682 -13333 GPRESSURE: 1548800 428.25 -130.404 598.064 -117.2 -253.282 -184.384 558.834 11.5709 -1153.04 PRESSAVG: 1548800 828.271 27.3927 112.37 27.3927 284.2 49.5577 106.851 52.7623 -1058.03 GPRESSAVG: 1548800 818.409 43.5721 106.513 14.3756 283.674 45.6472 103.264 40.112 -1055.73 ENERGY: 1548800 6450.0863 12271.5655 5048.2719 256.5005 -113160.3159 922.8475 0.5243 0.0000 34987.6692 -53222.8506 306.5402 -88210.5198 -53048.2564 308.4655 -12509.6553 -326.0252 454361.1595 18.1478 15.4510 SMD 1548900 -20.651 -7.99008 -9.74708 0 0 -25.2847 PRESSURE: 1548900 -10922 56.6477 19.8294 56.6477 -11997.3 422.591 7.20326 420.59 -13027.7 GPRESSURE: 1548900 1130.43 108.246 86.0053 -19.1899 675.359 101.642 83.7696 242.269 -736.682 PRESSAVG: 1548900 733.118 33.4909 163.287 33.4909 285.145 112.904 154.434 115.932 -1100 GPRESSAVG: 1548900 741.82 11.7298 171.211 48.4879 288.036 113.2 147.899 107.509 -1095.17 ENERGY: 1548900 6298.9190 12237.4889 5059.2443 258.7073 -113629.3808 1333.2809 1.0600 0.0000 35225.9341 -53214.7464 308.6277 -88440.6804 -53033.4022 307.9412 -11982.3146 356.3694 453864.4021 -27.2441 -21.7716 SMD 1549000 -21.1511 -7.64065 -9.54096 0 0 -39.6754 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1549000 -11145 -86.7581 360.894 -86.7581 -12337.4 33.3587 350.292 35.9074 -13754.8 GPRESSURE: 1549000 800.488 6.71398 206.082 12.0385 133.124 -49.5164 279.813 -32.0176 -1394.65 PRESSAVG: 1549000 767.677 43.6234 106.11 43.6234 328.143 135.883 97.0989 134.15 -1084.4 GPRESSAVG: 1549000 764.569 54.228 103.789 33.7772 325.843 142.119 106.505 148.106 -1088.06 TIMING: 1549000 CPU: 36038.3, 0.0232354/step Wall: 36038.3, 0.0232354/step, 28.728 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1549000 6207.9358 12230.1265 5148.6073 232.3093 -113164.8649 941.1403 0.9977 0.0000 35198.1655 -53205.5826 308.3844 -88403.7481 -53015.3270 308.7610 -12412.4062 -153.6790 455305.0753 3.8075 0.7825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1549000 WRITING COORDINATES TO DCD FILE AT STEP 1549000 WRITING COORDINATES TO RESTART FILE AT STEP 1549000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1549000 FINISHED WRITING RESTART VELOCITIES SMD 1549100 -21.2636 -7.86396 -10.1039 0 0 -0.634576 PRESSURE: 1549100 -11332.6 -57.9366 246.024 -57.9366 -11577 113.95 229.452 119.579 -12982.4 GPRESSURE: 1549100 882.006 -11.1498 224.132 -163.856 788.887 -37.2209 110.584 125.205 -625.62 PRESSAVG: 1549100 779.456 -41.8149 147.091 -41.8149 365.74 65.8264 133.004 70.1418 -1114.72 GPRESSAVG: 1549100 775.578 -40.9559 149.488 -42.5738 363.281 61.797 124.675 74.5144 -1109.07 ENERGY: 1549100 6237.2296 12275.6519 5091.9988 244.9632 -113680.1638 1359.5347 0.8147 0.0000 35309.8158 -53160.1550 309.3626 -88469.9708 -52975.1967 308.4130 -11964.0359 348.4242 454168.4395 10.1595 9.9304 SMD 1549200 -20.9632 -7.64879 -10.8862 0 -0 53.6496 PRESSURE: 1549200 -11796.8 279.431 -71.7036 279.431 -12220.4 174.049 -95.056 173.453 -13164.4 GPRESSURE: 1549200 655.74 114.981 43.7569 -14.7614 64.2218 158.54 -0.835001 153.782 -1113.48 PRESSAVG: 1549200 838.734 -38.4184 70.9619 -38.4184 323.811 92.2981 51.1566 95.5132 -1101.61 GPRESSAVG: 1549200 842.201 -40.4774 68.1255 -34.3221 328.104 92.9017 50.4815 87.6111 -1109.82 ENERGY: 1549200 6456.7984 12135.9806 5060.2477 225.4932 -112990.6037 943.1110 1.2256 0.0000 35017.9434 -53149.8038 306.8054 -88167.7472 -52970.9139 308.9113 -12393.9051 -131.1744 454922.4848 20.3117 20.1610 SMD 1549300 -20.9878 -7.68805 -10.9585 0 -0 58.6087 PRESSURE: 1549300 -12035.1 -67.3983 -287.076 -67.3983 -11770.8 -56.5834 -307.241 -64.8335 -13222 GPRESSURE: 1549300 387.813 -14.7153 -160.276 -106.254 190.084 22.5463 47.8571 -123.086 -1162.26 PRESSAVG: 1549300 730.664 -63.3427 98.1318 -63.3427 342.745 57.5526 75.5209 53.0564 -1091.54 GPRESSAVG: 1549300 733.88 -60.2852 94.2581 -60.187 341.817 58.6999 82.5181 50.9822 -1095.42 ENERGY: 1549300 6339.2768 12211.0909 5088.8455 234.8221 -113130.4041 914.8445 1.1320 0.0000 35185.2872 -53155.1052 308.2716 -88340.3923 -52970.3228 308.5709 -12342.6342 -194.7878 454863.5005 -6.0440 -6.5756 SMD 1549400 -21.0937 -7.90117 -10.6566 0 -0 37.5575 PRESSURE: 1549400 -11087.5 -42.0263 -30.5243 -42.0263 -11113.3 -82.3214 -45.99 -88.1492 -12898.3 GPRESSURE: 1549400 1414.44 81.44 21.348 208.59 842.653 18.1124 226.582 88.8112 -847.197 PRESSAVG: 1549400 754.295 33.0302 68.8957 33.0302 349.692 19.4968 51.8214 10.3337 -1156.9 GPRESSAVG: 1549400 757.409 36.8514 73.9482 31.71 341.294 24.7859 55.8802 13.4304 -1147.22 ENERGY: 1549400 6291.3997 12217.9857 5091.1190 235.8981 -113342.6808 1296.3998 2.2575 0.0000 35128.8975 -53078.7235 307.7776 -88207.6209 -52892.0074 308.5099 -11699.6758 469.9641 454378.5432 -17.6368 -16.1713 SMD 1549500 -21.0463 -7.75225 -10.6455 0 -0 36.7193 PRESSURE: 1549500 -11454.9 79.1682 -442.871 79.1682 -11726 465.338 -456.202 457.432 -13291.1 GPRESSURE: 1549500 721.505 192.838 -372.106 116.949 400.955 314.703 -78.1187 228.1 -1157.92 PRESSAVG: 1549500 734.86 91.3218 126.452 91.3218 395.878 134.14 114.708 125.149 -1144.9 GPRESSAVG: 1549500 732.393 92.2135 133.247 87.7345 399.375 116.224 104.289 126.859 -1149.59 ENERGY: 1549500 6402.1917 12151.1291 5081.2124 266.2873 -112781.9619 731.3574 1.3785 0.0000 35211.4412 -52936.9642 308.5007 -88148.4054 -52751.1407 308.1169 -12157.3643 -11.8217 455626.5877 -4.7217 -5.9397 SMD 1549600 -21.1327 -7.94149 -10.9245 0 -0 56.0325 PRESSURE: 1549600 -11932.3 14.0744 -338.748 14.0744 -11913.7 497.079 -346.354 495.813 -13259.7 GPRESSURE: 1549600 315.117 -67.1707 -11.3584 30.3657 89.8076 181.274 -137.369 74.7185 -1170.79 PRESSAVG: 1549600 804.07 76.4166 -24.7934 76.4166 342.53 53.1254 -40.3353 48.9132 -1155.51 GPRESSAVG: 1549600 802.297 63.6179 -29.7757 83.4425 346.645 60.5323 -40.4156 37.0597 -1157.1 ENERGY: 1549600 6404.0741 12206.9675 5045.1323 241.0064 -113225.3028 1159.8081 2.2231 0.0000 35240.8223 -52925.2690 308.7582 -88166.0913 -52742.4912 309.1480 -12368.5641 -255.2877 456592.8021 -2.9714 -2.7201 SMD 1549700 -21.4355 -7.70446 -10.9616 0 -0 58.5428 PRESSURE: 1549700 -11591.1 -226.036 -221.626 -226.036 -11806.6 170.117 -239.524 171.519 -13252.5 GPRESSURE: 1549700 1030.28 -91.715 -193.078 -55.8583 268.93 -42.2175 -176.802 10.11 -1184.83 PRESSAVG: 1549700 776.085 9.78165 26.7671 9.78165 376.151 147.583 16.5074 150.094 -1127.7 GPRESSAVG: 1549700 776.597 10.106 24.7084 20.3215 371.033 154.419 24.9782 156.145 -1127.5 ENERGY: 1549700 6427.1589 12147.0599 5063.8035 240.8293 -113262.2626 1199.9020 1.6818 0.0000 35264.5818 -52917.2455 308.9663 -88181.8273 -52731.8396 309.8584 -12216.7277 38.1264 455668.4620 8.1797 6.7110 SMD 1549800 -21.5565 -7.32561 -10.7232 0 -0 41.9076 PRESSURE: 1549800 -11913.5 277.762 211.825 277.762 -11768.7 87.7784 195.569 88.3062 -12440.6 GPRESSURE: 1549800 606.033 71.6716 72.2843 271.911 309.024 51.5442 135.868 93.0963 -901.01 PRESSAVG: 1549800 704.821 144.749 22.5625 144.749 424.143 106.584 0.732988 106.317 -1109.05 GPRESSAVG: 1549800 704.437 140.466 25.1914 130.78 428.409 103.125 -5.36717 125.996 -1108.06 ENERGY: 1549800 6339.4251 12269.0749 5093.2910 264.7120 -113083.4182 1208.1751 1.1293 0.0000 35021.1747 -52886.4361 306.8338 -87907.6108 -52701.1782 309.2760 -12040.9030 4.6824 455256.6432 6.6388 8.2621 SMD 1549900 -21.7413 -7.4439 -10.741 0 -0 43.077 PRESSURE: 1549900 -11558.5 -95.101 -122.791 -95.101 -11716.4 69.915 -136.808 72.4828 -13124.7 GPRESSURE: 1549900 789.342 35.1742 -324.721 0.145027 385.839 23.262 -28.4105 121.594 -1208.19 PRESSAVG: 1549900 682.208 52.2188 49.3488 52.2188 338.888 105.109 36.4421 107.357 -931.222 GPRESSAVG: 1549900 681.275 58.6268 44.8357 47.3704 346.028 108 38.8451 97.2179 -924.475 ENERGY: 1549900 6336.0899 12109.5421 5059.0900 256.6688 -113124.7916 1068.8723 0.9139 0.0000 35425.9138 -52867.7007 310.3798 -88293.6145 -52682.5802 309.2150 -12133.1981 -11.0043 455149.4692 29.9579 34.2759 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1550000 -21.6696 -7.70797 -10.1639 0 -0 2.91375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1550000 -11375.7 134.805 43.6052 134.805 -11628.9 132.484 28.8945 143.445 -12969.1 GPRESSURE: 1550000 657.303 -80.9493 9.20212 -13.0751 501.664 53.029 -15.5347 -24.5834 -982.908 PRESSAVG: 1550000 667.89 76.4278 15.8386 76.4278 259.157 169.282 0.934077 177.272 -922.846 GPRESSAVG: 1550000 670.842 81.2157 24.2412 70.6608 253.681 156.746 0.183732 173.077 -919.423 TIMING: 1550000 CPU: 36061.6, 0.0232267/step Wall: 36061.6, 0.0232267/step, 28.7108 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550000 6364.3667 12181.2621 5088.8393 250.1731 -113235.2008 1171.5798 1.6939 0.0000 35343.3582 -52833.9278 309.6565 -88177.2860 -52644.6913 309.6453 -11991.2128 58.6863 454745.4874 1.4004 1.6998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1550000 WRITING COORDINATES TO DCD FILE AT STEP 1550000 WRITING COORDINATES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART VELOCITIES SMD 1550100 -21.3181 -7.79012 -10.0968 0 0 -1.82206 PRESSURE: 1550100 -11884.5 151.161 -294.494 151.161 -11779.5 5.34345 -297.916 12.0113 -12593.6 GPRESSURE: 1550100 993.734 167.008 -26.5788 248.951 775.885 67.4837 -153.028 -155.351 -438.492 PRESSAVG: 1550100 621.808 93.0194 -40.2573 93.0194 441.722 66.0982 -46.4921 71.8475 -1027.63 GPRESSAVG: 1550100 633.654 98.9283 -36.1366 100.049 437.656 69.8605 -51.6229 64.7968 -1033.02 ENERGY: 1550100 6410.9084 12253.5566 5153.1535 238.6433 -113547.3516 1342.4381 0.6380 0.0000 35271.3149 -52876.6989 309.0253 -88148.0138 -52692.3678 310.1199 -12085.8800 443.7090 453776.3522 11.9675 12.7633 SMD 1550200 -20.96 -7.48948 -10.3258 0 -0 14.0189 PRESSURE: 1550200 -11657 609.948 -62.6769 609.948 -12476.3 151.639 -73.5791 150.919 -12752.2 GPRESSURE: 1550200 867.184 462.699 69.0756 469.698 505.674 45.6468 57.082 113.824 -439.877 PRESSAVG: 1550200 660.318 151.115 3.19683 151.115 297.877 114.996 -2.59431 116.52 -946.218 GPRESSAVG: 1550200 645.35 144.405 -0.0534696 158.669 301.514 119.564 4.46357 121.102 -952.815 ENERGY: 1550200 6328.8428 12167.2655 5162.3637 240.4725 -113243.8576 1054.2466 0.5421 0.0000 35383.9031 -52906.2213 310.0118 -88290.1244 -52718.4539 309.9710 -12295.1697 310.9937 454813.6341 3.9921 -1.9835 SMD 1550300 -20.8743 -7.53437 -10.5361 0 -0 28.5618 PRESSURE: 1550300 -11711.1 231.687 -193.855 231.687 -12672.9 105.742 -204.329 107.029 -12831.1 GPRESSURE: 1550300 267.094 417.455 -8.8133 155.739 -77.1436 157.76 -58.273 89.1228 -939.189 PRESSAVG: 1550300 724.749 253.842 -9.1159 253.842 228.131 51.9017 -20.6513 51.1319 -996.428 GPRESSAVG: 1550300 724.358 246.326 -9.48755 254.63 221.603 49.4544 -18.1982 61.8565 -1001.14 ENERGY: 1550300 6375.5265 12318.1986 5097.3079 247.6951 -113316.8477 1017.2063 0.6363 0.0000 35372.2658 -52888.0112 309.9098 -88260.2770 -52703.7437 309.9091 -12405.0329 -249.7462 455857.6018 -14.5160 -18.3944 SMD 1550400 -21.2301 -7.80794 -10.1894 0 -0 4.40525 PRESSURE: 1550400 -11472.7 257.84 23.7766 257.84 -12077.5 191.297 10.2564 191.488 -12911.6 GPRESSURE: 1550400 729.989 207.545 167.693 261.148 467.957 73.651 -76.0649 112.845 -903.997 PRESSAVG: 1550400 707.987 234.265 48.48 234.265 412.714 108.365 34.392 108.817 -1096.43 GPRESSAVG: 1550400 703.472 241.488 45.5433 227.061 412.132 118.655 29.5722 94.8686 -1096.16 ENERGY: 1550400 6449.8971 12248.4260 5142.9725 270.7911 -113185.9864 1098.0809 1.0473 0.0000 35119.1855 -52855.5859 307.6925 -87974.7715 -52671.8752 309.8798 -12153.9546 97.9830 455693.5315 8.0891 6.4820 SMD 1550500 -21.4131 -7.25274 -9.59799 0 0 -36.7549 PRESSURE: 1550500 -11416.2 387.797 -423.84 387.797 -12506.6 -84.5061 -443.441 -87.5477 -12455.9 GPRESSURE: 1550500 821.258 444.775 -224.12 484.92 -92.1388 40.2119 -227.413 -96.7842 -933.948 PRESSAVG: 1550500 674.142 185.829 -5.89066 185.829 249.887 -45.0756 -22.3703 -47.5566 -974.609 GPRESSAVG: 1550500 673.388 187.682 -0.0213719 186.35 255.385 -53.3261 -16.0414 -46.0391 -974.177 ENERGY: 1550500 6433.7292 12263.9769 5084.2988 265.2613 -113213.8120 1025.4652 2.8463 0.0000 35238.3170 -52899.9171 308.7362 -88138.2342 -52712.5483 309.4625 -12126.2364 -68.2764 455550.6190 -16.8602 -15.1350 SMD 1550600 -21.6139 -7.41688 -9.52676 0 0 -41.7735 PRESSURE: 1550600 -11761.9 619.229 -227.345 619.229 -11404.1 -126.395 -239.99 -128.994 -12941.7 GPRESSURE: 1550600 403.608 298.034 -44.3731 423.367 458.415 -215.702 -111.121 -58.6394 -1298.55 PRESSAVG: 1550600 806.279 237.926 -129.521 237.926 285.333 -84.5293 -143.221 -85.3022 -1060.33 GPRESSAVG: 1550600 809.222 236.235 -132.287 242.141 283.925 -79.1003 -139.41 -90.0387 -1059.74 ENERGY: 1550600 6378.4240 12292.3324 5130.5319 247.7254 -113503.7551 1282.7911 3.6344 0.0000 35174.4762 -52993.8398 308.1769 -88168.3160 -52811.0219 309.5002 -12035.8766 -145.5094 455901.9129 10.4275 11.1368 SMD 1550700 -21.4051 -7.45098 -9.74915 0 0 -26.3918 PRESSURE: 1550700 -11832.1 741.791 -218.643 741.791 -11757.1 36.4435 -228.857 29.4426 -13117.4 GPRESSURE: 1550700 418.437 429.975 -98.4327 363.817 122.249 7.4676 -200.296 -195.44 -1153.85 PRESSAVG: 1550700 700.347 264.767 -119.593 264.767 359.235 -41.9726 -132.907 -49.6147 -1091.79 GPRESSAVG: 1550700 703.497 258.774 -118.042 261.68 353.982 -43.7 -139.127 -48.6702 -1082.91 ENERGY: 1550700 6456.1820 12329.1049 5080.1659 236.6475 -113547.2028 1163.9732 5.1364 0.0000 35318.9962 -52956.9966 309.4431 -88275.9928 -52775.3516 308.6444 -12235.5321 -204.3892 456593.4427 -10.7372 -8.4785 SMD 1550800 -21.2692 -7.46815 -10.1109 0 0 -1.3239 PRESSURE: 1550800 -11639.3 773.786 -468.285 773.786 -11921.8 -73.4901 -474.781 -80.4713 -12967.5 GPRESSURE: 1550800 635.266 500.606 -287.73 463.855 261.764 71.2148 -120.036 -80.8776 -827.444 PRESSAVG: 1550800 769.915 207.269 -124.532 207.269 261.272 -37.6244 -132.115 -44.5177 -1038.96 GPRESSAVG: 1550800 773.293 212.799 -125.849 213.318 273.836 -28.3562 -137.782 -48.5487 -1041.89 ENERGY: 1550800 6312.1657 12221.4415 5120.0357 238.1621 -113551.2726 1214.1684 2.6413 0.0000 35517.0090 -52925.6490 311.1779 -88442.6580 -52734.6789 309.8008 -12176.1714 23.1952 456020.6248 -2.5921 1.7470 SMD 1550900 -21.1965 -7.60544 -10.9171 0 -0 54.6189 PRESSURE: 1550900 -11474.7 324.631 -350.468 324.631 -12032.1 200.49 -362.134 199.707 -13952.7 GPRESSURE: 1550900 673.083 84.1205 -131.135 217.446 252.77 187.324 -98.4701 99.6775 -1405.78 PRESSAVG: 1550900 837.408 203.236 -144.212 203.236 306.647 11.7351 -150.379 6.13341 -1139.65 GPRESSAVG: 1550900 836.685 209.318 -148.512 198.164 301.84 2.5351 -143.189 20.6595 -1139.6 ENERGY: 1550900 6495.2383 12330.4886 5101.9929 226.9373 -113552.2253 1345.7322 1.4399 0.0000 35200.9612 -52849.4349 308.4089 -88050.3961 -52669.8867 309.8381 -12486.4818 -159.9764 455610.4804 1.4698 -0.3585 SMD 1551000 -20.7174 -7.5076 -11.1187 0 -0 68.5565 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1551000 -11546.9 228.665 -15.3784 228.665 -12090.7 421.901 -35.2207 421.614 -13506.6 GPRESSURE: 1551000 921.755 239.135 -128.788 334.782 477.027 294.955 -69.4844 122.915 -1108.76 PRESSAVG: 1551000 858.012 179.639 -28.2692 179.639 371.096 19.0888 -42.6363 16.2022 -1255.67 GPRESSAVG: 1551000 854.059 173.292 -32.5633 178.398 371.215 15.9612 -57.2759 12.7305 -1255.24 TIMING: 1551000 CPU: 36084.9, 0.0232995/step Wall: 36084.9, 0.0232995/step, 28.7943 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1551000 6344.0465 12332.1886 5075.8885 258.8470 -113435.3679 1175.6090 1.5972 0.0000 35434.2050 -52812.9861 310.4525 -88247.1911 -52625.7008 310.2098 -12381.3833 96.6745 456032.4345 -8.8537 -9.9877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1551000 WRITING COORDINATES TO DCD FILE AT STEP 1551000 WRITING COORDINATES TO RESTART FILE AT STEP 1551000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1551000 FINISHED WRITING RESTART VELOCITIES SMD 1551100 -20.5296 -7.51617 -10.6124 0 -0 33.311 PRESSURE: 1551100 -11920.5 -25.1901 -360.658 -25.1901 -12172.4 -28.614 -381.238 -21.148 -13847.9 GPRESSURE: 1551100 466.837 77.7093 -334.985 42.7718 112.366 41.6286 -294.704 91.57 -1560.91 PRESSAVG: 1551100 769.298 47.8236 -122.219 47.8236 360.361 36.4082 -147.494 41.6516 -1083.1 GPRESSAVG: 1551100 770.066 47.4558 -119.968 56.7856 361.535 35.6352 -144.322 30.4341 -1091.21 ENERGY: 1551100 6467.9290 12238.3844 5085.5014 248.2535 -113155.3780 1042.7221 4.1273 0.0000 35411.1383 -52657.3220 310.2504 -88068.4603 -52475.7420 310.5297 -12646.9401 -327.2349 457322.2808 15.5204 13.4639 SMD 1551200 -21.8477 -7.2737 -10.2216 0 -0 6.08572 PRESSURE: 1551200 -11746.7 404.624 26.5868 404.624 -12030.6 -273.64 4.56359 -277.461 -13360.6 GPRESSURE: 1551200 650.838 421.457 -31.1342 487.973 250.97 -228.782 -28.6866 -168.231 -1034.81 PRESSAVG: 1551200 794.857 152.774 -157.542 152.774 393.996 -29.3616 -176.859 -30.164 -1176.07 GPRESSAVG: 1551200 785.49 154.787 -151.441 146.629 397.142 -19.2642 -163.904 -28.4591 -1173.45 ENERGY: 1551200 6516.0282 12292.5997 5066.3339 267.4818 -113381.8024 1235.5269 3.3656 0.0000 35253.4438 -52747.0225 308.8687 -88000.4663 -52551.1612 310.2646 -12379.2751 -44.3343 456323.5785 4.2619 3.0611 SMD 1551300 -22.2718 -6.61355 -10.2307 0 -0 6.64588 PRESSURE: 1551300 -11439.9 21.8123 3.64241 21.8123 -12208.8 -49.5515 7.6392 -55.8627 -13314.4 GPRESSURE: 1551300 663.792 36.7674 132.757 114.353 132.053 -85.2175 26.3606 -144.822 -1228.25 PRESSAVG: 1551300 840.946 110.541 49.8983 110.541 394.101 -118.692 39.3513 -125.172 -1269.45 GPRESSAVG: 1551300 847.431 98.1998 42.1482 114.475 386.443 -125.61 34.2253 -120.976 -1267.6 ENERGY: 1551300 6447.4480 12303.0852 5036.4688 258.3216 -113362.9635 1226.3443 1.7242 0.0000 35301.6030 -52787.9685 309.2907 -88089.5715 -52599.7564 310.7220 -12321.0233 -144.1354 456651.4081 -11.4686 -11.2430 SMD 1551400 -22.177 -6.84019 -10.6479 0 -0 35.5647 PRESSURE: 1551400 -10971.8 -394.646 -418.276 -394.646 -11493.1 -230.612 -405.93 -239.789 -12463.6 GPRESSURE: 1551400 1182.34 -266.309 -194.425 -267.285 719.386 -249.946 -67.2878 -277.338 -717.458 PRESSAVG: 1551400 759.942 155.94 -114.329 155.94 349.578 -88.9556 -102.824 -95.088 -1177.96 GPRESSAVG: 1551400 758.806 160.781 -103.872 155.8 347.016 -82.6843 -101.552 -92.132 -1176.82 ENERGY: 1551400 6393.2839 12306.7441 5123.6508 263.0642 -113333.2279 1251.0977 1.2804 0.0000 35233.6282 -52760.4786 308.6951 -87994.1068 -52576.6160 310.0674 -11642.8424 394.7568 455884.4560 -22.8121 -23.6679 SMD 1551500 -21.734 -6.90837 -10.8597 0 -0 50.2138 PRESSURE: 1551500 -11336.9 -179.622 -480.663 -179.622 -11383.2 182.767 -481.748 180.751 -13635 GPRESSURE: 1551500 931.046 -148.598 -150.022 -173.479 703.633 113.955 -229.89 28.832 -1510.28 PRESSAVG: 1551500 896.324 -37.5847 -197.598 -37.5847 458.886 21.4105 -191.058 17.5574 -1264.24 GPRESSAVG: 1551500 895.53 -27.0062 -203.161 -44.7965 460.192 11.1122 -186.016 18.3072 -1265.55 ENERGY: 1551500 6363.6399 12195.9973 5116.7959 244.4691 -113596.2534 1451.3912 3.2423 0.0000 35528.4825 -52692.2353 311.2785 -88220.7178 -52498.7211 310.0780 -12118.3588 41.4652 455777.0065 30.3227 30.0573 SMD 1551600 -21.2415 -7.3047 -10.8213 0 -0 47.4764 PRESSURE: 1551600 -11417.8 286.389 -295.16 286.389 -11826.4 144.635 -292.698 137.822 -13332 GPRESSURE: 1551600 750.348 15.8443 -54.8094 217.623 390.707 89.6997 -210.726 96.9712 -1125.3 PRESSAVG: 1551600 712.394 124.858 -98.8319 124.858 431.882 53.0232 -100.608 49.7215 -1265.12 GPRESSAVG: 1551600 720.537 111.164 -101.476 124.41 425.955 48.7089 -107.271 55.7515 -1261.82 ENERGY: 1551600 6357.8467 12233.5114 5092.8869 278.3163 -113170.2541 1135.7350 2.1232 0.0000 35241.0157 -52828.8190 308.7599 -88069.8346 -52639.8237 310.3645 -12192.0801 5.2530 456307.0321 -40.2808 -38.4419 SMD 1551700 -21.3635 -7.68575 -10.8587 0 -0 50.0062 PRESSURE: 1551700 -11082.2 375.384 -199.657 375.384 -11669.8 -22.2873 -215.014 -30.6994 -12985.8 GPRESSURE: 1551700 1248.39 455.755 -76.6082 376.401 489.991 -2.85373 -100.493 -57.5739 -766.428 PRESSAVG: 1551700 864.855 79.6948 -119.755 79.6948 420.491 41.6184 -127.306 34.8794 -1145.1 GPRESSAVG: 1551700 859.211 97.6631 -119.105 83.0348 424.311 47.0104 -132.071 27.6801 -1145.58 ENERGY: 1551700 6388.1284 12293.9045 5111.4151 247.3136 -113695.4628 1386.9769 2.4894 0.0000 35377.4382 -52887.7969 309.9551 -88265.2351 -52696.3017 309.1983 -11912.6294 323.9830 456039.5313 46.7482 45.9823 SMD 1551800 -21.7565 -7.41665 -10.2135 0 -0 5.10674 PRESSURE: 1551800 -11408.1 -46.4952 -358.362 -46.4952 -12141.9 -137.959 -364.121 -147.313 -13352.9 GPRESSURE: 1551800 678.145 21.2661 -317.929 1.76583 103.931 -157.021 -185.599 -306.508 -1206.6 PRESSAVG: 1551800 797.229 63.6689 -152.964 63.6689 376.7 93.7836 -164.272 81.8185 -1189.82 GPRESSAVG: 1551800 799.532 54.4939 -152.943 68.6662 375.657 106.873 -156.001 71.2339 -1190.31 ENERGY: 1551800 6432.0235 12225.3047 5129.0110 233.2806 -113420.8487 1236.9459 2.4556 0.0000 35256.8534 -52904.9739 308.8986 -88161.8273 -52712.9529 309.0162 -12300.9782 -141.5076 456434.8263 -5.2961 -5.0393 SMD 1551900 -21.5505 -7.54706 -10.1816 0 -0 2.81903 PRESSURE: 1551900 -10391.1 -213.255 -192.481 -213.255 -11215.8 433.581 -205.446 423.284 -13255.3 GPRESSURE: 1551900 1697.81 19.5098 -35.7917 280.927 804.943 210.88 -22.3528 149.688 -803.091 PRESSAVG: 1551900 873.585 97.6013 -132.882 97.6013 437.222 85.4504 -143.51 77.2147 -1323.53 GPRESSAVG: 1551900 879.638 98.6831 -134.46 92.5191 444.351 84.3701 -139.133 84.0146 -1322.95 ENERGY: 1551900 6452.3355 12237.1502 5043.3446 249.0951 -113664.3008 1405.1432 2.3532 0.0000 35435.4317 -52839.4473 310.4632 -88274.8791 -52654.1725 309.4147 -11620.7007 566.5539 455264.6082 -4.2393 0.3470 SMD 1552000 -20.8291 -7.70491 -10.4171 0 -0 19.1171 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1552000 -11522.7 78.7611 -173.889 78.7611 -11849.5 218.789 -185.487 210.866 -13489.2 GPRESSURE: 1552000 283.385 41.1435 -37.8662 161.033 -6.96197 100.295 -166.141 -14.6548 -1518.43 PRESSAVG: 1552000 880.201 76.4944 -126.561 76.4944 430.075 119.846 -138.394 112.031 -1177.84 GPRESSAVG: 1552000 871.055 82.8685 -114.468 80.3905 425.912 106.768 -150.409 113.083 -1172.44 TIMING: 1552000 CPU: 36108, 0.0231746/step Wall: 36108, 0.0231746/step, 28.6335 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1552000 6510.1717 12202.2532 5102.1499 265.9134 -113368.9004 1115.7732 0.7690 0.0000 35393.2565 -52778.6136 310.0937 -88171.8701 -52590.7082 310.5366 -12287.1113 -414.0011 455687.8339 44.1468 41.5077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1552000 WRITING COORDINATES TO DCD FILE AT STEP 1552000 WRITING COORDINATES TO RESTART FILE AT STEP 1552000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1552000 FINISHED WRITING RESTART VELOCITIES SMD 1552100 -21.0551 -7.31655 -10.805 0 -0 45.9935 PRESSURE: 1552100 -11346.1 -138.853 61.3506 -138.853 -11800.6 151.473 51.8752 137.189 -13131.3 GPRESSURE: 1552100 702.396 -238.668 141.837 -204.616 157.099 167.834 98.4118 10.1994 -1020.23 PRESSAVG: 1552100 770.009 88.8486 -158.817 88.8486 406.774 91.3483 -169.923 79.219 -1191.12 GPRESSAVG: 1552100 773.799 66.5772 -162.848 82.2318 406.285 91.5903 -171.93 94.4633 -1193.55 ENERGY: 1552100 6494.0932 12353.6801 5101.6155 233.7468 -113601.1238 1249.1451 1.8394 0.0000 35358.2824 -52808.7214 309.7873 -88167.0038 -52616.4851 309.9529 -12092.6625 -53.5787 455041.6005 -4.7774 -4.4904 SMD 1552200 -21.6158 -7.28972 -10.929 0 -0 54.5386 PRESSURE: 1552200 -11340.6 220.859 -275.793 220.859 -11015.9 122.751 -286.143 105.351 -13096.6 GPRESSURE: 1552200 867.597 281.549 -180.816 117.071 977.821 56.8987 -168.179 196.248 -962.815 PRESSAVG: 1552200 664.23 94.2036 -55.9046 94.2036 469.752 20.327 -68.597 6.95462 -1137.28 GPRESSAVG: 1552200 664.53 103.362 -63.7244 86.9788 473.22 38.4616 -71.1256 -0.751825 -1137.78 ENERGY: 1552200 6468.6786 12232.0154 5110.2266 224.8542 -113682.6783 1268.2347 3.0302 0.0000 35460.9149 -52914.7239 310.6865 -88375.6388 -52725.9969 309.9291 -11817.6861 294.2010 454492.3840 -1.0981 -0.0098 LDB: ============= START OF LOAD BALANCING ============== 36157.1 LDB: ============== END OF LOAD BALANCING =============== 36157.1 SMD 1552300 -22.0809 -7.38099 -10.4477 0 -0 21.034 PRESSURE: 1552300 -11604.6 260.265 -426.431 260.265 -12112.8 -124.497 -437.812 -133.089 -13881.1 GPRESSURE: 1552300 241.602 161.207 -363.712 104.465 -183.557 -63.2729 -494.356 16.2824 -1759.17 PRESSAVG: 1552300 587.841 132.505 -68.7365 132.505 547.877 -32.8996 -77.8445 -45.2132 -1143.44 GPRESSAVG: 1552300 592.963 142.953 -71.3152 144.891 548.553 -42.6481 -65.106 -45.8681 -1143.93 ENERGY: 1552300 6363.4782 12338.3539 5167.4612 253.7932 -113120.3990 978.5022 2.5452 0.0000 35201.7677 -52814.4974 308.4160 -88016.2651 -52614.5327 310.4918 -12532.8018 -567.0400 456505.7410 -2.5754 -0.8041 LDB: ============= START OF LOAD BALANCING ============== 36159.4 LDB: TIME 36159.4 LOAD: AVG 1.5534 MAX 1.59645 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26976 LDB: TIME 36159.4 LOAD: AVG 1.5534 MAX 1.59645 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26976 LDB: ============== END OF LOAD BALANCING =============== 36159.4 SMD 1552400 -21.5698 -7.44965 -10.1122 0 0 -2.34784 PRESSURE: 1552400 -10691.3 245.395 111.959 245.395 -11305.8 -1.66297 108.491 -12.4757 -13415.6 GPRESSURE: 1552400 1338.76 146.061 161.454 168.859 902.242 5.33114 114.309 178.724 -869.728 PRESSAVG: 1552400 667.674 223.224 -100.389 223.224 465.222 -45.0959 -106.552 -53.8096 -1142.23 GPRESSAVG: 1552400 674.269 216.352 -93.9147 217.329 467.752 -47.2311 -104.34 -49.3476 -1138.39 ENERGY: 1552400 6422.0952 12348.8723 5120.5668 231.9850 -113609.9496 1425.9924 1.9690 0.0000 35288.5848 -52769.8842 309.1766 -88058.4689 -52582.2662 310.0648 -11804.2099 457.0898 454228.2833 -3.1123 1.2105 SMD 1552500 -21.0703 -7.5756 -10.4567 0 -0 21.5198 PRESSURE: 1552500 -12460.9 70.2945 -121.038 70.2945 -12551.5 -2.21207 -128.668 -23.7735 -13829.8 GPRESSURE: 1552500 162.99 276.177 -24.3341 210.255 -226.404 28.1197 -149.953 79.4995 -1422.22 PRESSAVG: 1552500 789.842 164.605 -41.8546 164.605 503.775 18.1125 -48.5051 2.55538 -1219.69 GPRESSAVG: 1552500 785.689 151.994 -36.6673 163.482 500.972 15.5548 -57.8289 -4.60847 -1218.99 ENERGY: 1552500 6484.3390 12319.9611 5140.7649 250.3953 -113379.9300 1088.8623 2.8152 0.0000 35326.8147 -52765.9774 309.5116 -88092.7921 -52576.0448 310.2659 -12947.4140 -495.2114 455288.7236 24.6434 22.5580 SMD 1552600 -20.8855 -7.32763 -10.6663 0 -0 36.013 PRESSURE: 1552600 -12342.2 181.568 97.1463 181.568 -12276.4 40.0917 95.7501 19.113 -13120.5 GPRESSURE: 1552600 407.763 173.596 212.562 81.9392 207.495 31.8139 167.898 164.811 -937.308 PRESSAVG: 1552600 672.818 96.6852 -53.2721 96.6852 381.977 54.9216 -54.5805 34.5812 -1093.22 GPRESSAVG: 1552600 672.831 110.183 -54.9521 102.475 377.534 57.0566 -57.8144 37.7913 -1100.76 ENERGY: 1552600 6465.5442 12198.0132 5156.1446 268.1262 -113752.3279 1425.0188 3.0403 0.0000 35406.7527 -52829.6879 310.2119 -88236.4406 -52640.7320 311.2432 -12579.6851 -107.3499 454652.7764 -12.8071 -16.7986 SMD 1552700 -21.0246 -7.38694 -10.3455 0 -0 13.6523 PRESSURE: 1552700 -11279 -191.076 -56.0189 -191.076 -11677.5 -44.4116 -56.4338 -62.2981 -13064.6 GPRESSURE: 1552700 1169.27 -280.614 -23.0185 -190.39 869.131 -120.641 -3.02212 -4.44458 -894.858 PRESSAVG: 1552700 883.202 46.3863 -62.8657 46.3863 374.122 -47.2871 -65.3648 -68.5256 -1136.63 GPRESSAVG: 1552700 877.82 44.0052 -61.0192 37.8142 374.142 -52.6979 -65.9897 -66.5487 -1131.14 ENERGY: 1552700 6313.2732 12234.2749 5104.9687 229.7214 -113713.8445 1547.3205 1.9517 0.0000 35420.8201 -52861.5139 310.3352 -88282.3341 -52669.2712 310.1273 -12007.0149 381.1826 454766.4531 40.2326 40.2736 SMD 1552800 -21.4444 -7.7221 -9.92159 0 0 -15.8695 PRESSURE: 1552800 -11514.4 59.6471 -104.508 59.6471 -12105.8 8.22402 -91.3055 -8.02571 -13146.3 GPRESSURE: 1552800 754.974 -16.9408 42.1298 -234.189 311.59 52.0701 67.8317 28.7366 -1222.04 PRESSAVG: 1552800 744.92 20.8534 35.1352 20.8534 236.972 35.3015 43.249 17.2433 -1069.98 GPRESSAVG: 1552800 739.589 28.262 26.6417 25.5889 235.868 43.761 49.6335 18.3781 -1074 ENERGY: 1552800 6436.8399 12283.7022 5107.1513 248.0058 -113205.0348 1128.5866 2.4995 0.0000 35223.5476 -52774.7018 308.6068 -87998.2494 -52593.5286 310.0426 -12255.5060 -51.8254 456286.4868 -29.3634 -32.8464 SMD 1552900 -21.1718 -7.39103 -9.77493 0 0 -26.1291 PRESSURE: 1552900 -11303.8 272.042 -2.554 272.042 -12383.8 -302.204 -4.81755 -320.776 -12270.5 GPRESSURE: 1552900 908.309 156.35 -97.3029 -15.3491 -7.01645 70.2351 -84.4096 -166.457 -497.364 PRESSAVG: 1552900 733.785 -32.1656 39.5558 -32.1656 374.598 0.036319 45.3343 -13.6566 -1028.06 GPRESSAVG: 1552900 739.586 -45.1308 44.0988 -33.5 372.089 -0.925753 37.3292 -26.6422 -1028.38 ENERGY: 1552900 6432.0496 12308.1258 5076.8375 234.0472 -113676.6146 1418.9192 1.9028 0.0000 35538.9975 -52665.7349 311.3706 -88204.7325 -52483.2660 310.9878 -11986.0510 134.6429 456462.2192 26.7741 27.7641 SMD 1553000 -21.8772 -7.25558 -10.4429 0 -0 20.2096 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1553000 -10751.2 23.2508 -6.59556 23.2508 -11663.5 -44.0604 -11.8853 -58.0564 -12940.4 GPRESSURE: 1553000 1085.33 -22.5407 52.6985 7.54659 223.127 -69.3366 43.439 1.25752 -946.082 PRESSAVG: 1553000 688.545 4.63937 42.9345 4.63937 296.683 63.4424 41.1051 45.5674 -1013.06 GPRESSAVG: 1553000 686.274 11.9669 44.5964 2.96215 302.666 54.984 43.8213 49.1644 -1011.49 TIMING: 1553000 CPU: 36131.2, 0.0232086/step Wall: 36131.2, 0.0232086/step, 28.669 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1553000 6369.6291 12291.5866 5055.6623 238.8274 -113571.9457 1421.1007 2.4644 0.0000 35451.0636 -52741.6117 310.6002 -88192.6754 -52554.8503 310.8628 -11785.0509 120.7930 455687.2265 -9.2760 -7.5162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1553000 WRITING COORDINATES TO DCD FILE AT STEP 1553000 WRITING COORDINATES TO RESTART FILE AT STEP 1553000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1553000 FINISHED WRITING RESTART VELOCITIES SMD 1553100 -22.4311 -6.77485 -11.2211 0 -0 74.2133 PRESSURE: 1553100 -11018 442.455 170.811 442.455 -11353.6 316.14 154.016 306.076 -12983.5 GPRESSURE: 1553100 768.131 218.606 161.914 272.965 539.556 150.701 286.291 -60.178 -687.421 PRESSAVG: 1553100 732.419 103.675 42.4186 103.675 399.368 65.2974 34.4717 54.0121 -1163.87 GPRESSAVG: 1553100 727.07 111.718 41.412 106.682 400.495 71.5678 29.939 57.1478 -1153.13 ENERGY: 1553100 6448.4980 12208.9362 5045.4899 251.5685 -113337.2329 1241.5190 3.3205 0.0000 35442.9144 -52694.9864 310.5288 -88137.9008 -52508.3274 310.3687 -11785.0027 206.7555 455830.4937 -10.6931 -8.5204 SMD 1553200 -22.2569 -6.49826 -11.1284 0 -0 67.6972 PRESSURE: 1553200 -11400.2 110.9 -145.194 110.9 -11705.6 206.414 -153.846 208.505 -12752.6 GPRESSURE: 1553200 860.145 169.226 -123.974 174.366 617.862 247.24 -67.5645 234.493 -804.695 PRESSAVG: 1553200 753.176 98.31 -4.38967 98.31 418.497 18.2408 -20.6345 13.3612 -1091.34 GPRESSAVG: 1553200 760.001 95.7342 -14.071 96.9308 420.597 10.3813 -15.0072 21.2044 -1100.48 ENERGY: 1553200 6463.9019 12290.4676 5079.2784 232.6319 -113378.8419 1199.7886 3.2984 0.0000 35474.9621 -52634.5131 310.8096 -88109.4752 -52451.6068 310.0878 -11952.8207 224.4374 456488.6717 26.7771 26.7053 SMD 1553300 -21.5888 -7.24493 -10.9203 0 -0 53.175 PRESSURE: 1553300 -12035.5 494.398 -41.3654 494.398 -12149.2 288.316 -42.6206 287.215 -14037.5 GPRESSURE: 1553300 242.346 584.535 -72.6855 297.075 265.227 200.211 23.2492 -30.4785 -1930.25 PRESSAVG: 1553300 695.008 162.335 74.4603 162.335 423.978 57.8794 69.2426 56.9447 -1122.46 GPRESSAVG: 1553300 703.596 161.418 76.5797 159.459 415.998 64.8421 70.36 57.3418 -1125.67 ENERGY: 1553300 6439.4154 12267.8999 5081.6806 248.6976 -113556.5048 1276.8190 2.2818 0.0000 35688.9119 -52550.7987 312.6840 -88239.7105 -52367.8889 311.3106 -12740.7151 -474.2243 456324.5494 -1.1577 -2.0259 SMD 1553400 -21.2376 -8.03738 -10.6069 0 -0 31.3261 PRESSURE: 1553400 -11309.6 522.814 45.3925 522.814 -12047.1 606.51 34.6209 601.173 -12993.2 GPRESSURE: 1553400 844.72 379.728 99.3643 334.473 471.477 251.085 180.38 147.611 -1049.84 PRESSAVG: 1553400 763.502 168.787 33.2022 168.787 583.345 103.177 30.3702 101.709 -1333.93 GPRESSAVG: 1553400 754.027 152.593 29.2411 176.509 582.812 105.89 46.0831 95.0088 -1337.27 ENERGY: 1553400 6381.1885 12289.8620 5112.3911 252.1806 -113136.6638 1188.0761 4.0410 0.0000 35280.8288 -52628.0958 309.1087 -87908.9246 -52440.4437 311.1386 -12116.6495 88.7846 456546.9013 4.3047 -0.1429 SMD 1553500 -21.2173 -7.97 -10.0927 0 0 -4.46961 PRESSURE: 1553500 -11235.1 0.505322 143.071 0.505322 -11789.9 101.529 141.166 93.4671 -13549.4 GPRESSURE: 1553500 1250.18 30.9969 130.316 104.047 706.507 148.037 21.0757 114.723 -1279.68 PRESSAVG: 1553500 887.532 134.344 67.6406 134.344 416.987 -8.06801 62.6761 -16.6329 -1249.54 GPRESSAVG: 1553500 881.197 151.128 80.3618 133.168 422.509 -15.8725 52.3209 -17.0389 -1247.75 ENERGY: 1553500 6535.6265 12078.0657 5021.6947 250.9633 -113499.4321 1444.2448 2.8514 0.0000 35559.6611 -52606.3246 311.5516 -88165.9857 -52421.1599 310.2944 -12191.4480 225.6701 455712.7861 18.3250 18.6509 SMD 1553600 -21.4543 -8.08824 -10.0488 0 0 -7.58804 PRESSURE: 1553600 -11385.3 -23.6366 -40.4276 -23.6366 -11469.2 223.1 -42.977 214.387 -13221.7 GPRESSURE: 1553600 600.824 103.397 -107.796 79.5349 420.144 277.836 -17.2707 71.2041 -1294.63 PRESSAVG: 1553600 794.28 160.28 47.077 160.28 485.714 120.309 44.5529 110.026 -1276.75 GPRESSAVG: 1553600 802.717 154.453 45.4922 153.895 480.383 129.825 46.3516 114.66 -1280.34 ENERGY: 1553600 6378.0586 12324.0660 5072.5774 252.8041 -113297.8341 1240.3885 2.3138 0.0000 35477.9852 -52549.6404 310.8360 -88027.6256 -52362.0644 311.3770 -12025.4248 -91.2215 457318.0716 1.0817 0.9188 SMD 1553700 -21.6109 -7.50818 -9.90859 0 0 -17.3981 PRESSURE: 1553700 -11400.2 -185.974 37.1372 -185.974 -11859.5 543.06 29.0938 543.188 -13429.9 GPRESSURE: 1553700 736.998 -192.399 198.133 -79.4647 185.266 128.201 151.602 315.086 -1438.75 PRESSAVG: 1553700 713.889 36.8818 3.72429 36.8818 512.689 78.5082 1.2452 75.3917 -1179.58 GPRESSAVG: 1553700 719.025 42.7769 10.2419 40.6835 507.079 77.4921 -8.3769 79.1037 -1178.27 ENERGY: 1553700 6471.4865 12253.1790 5115.3971 252.5291 -113578.5439 1305.9506 2.5947 0.0000 35583.8221 -52593.5850 311.7633 -88177.4071 -52402.4612 311.2885 -12229.8914 -172.1612 456139.1550 15.6667 15.9436 SMD 1553800 -22.1235 -7.28224 -10.1276 0 0 -2.25199 PRESSURE: 1553800 -11475 255.298 -244.812 255.298 -11221.8 -75.1356 -258.503 -76.8766 -13356.4 GPRESSURE: 1553800 506.653 170.84 -34.9212 141.142 657.07 -227.665 -74.8308 -306.385 -1171.13 PRESSAVG: 1553800 746.175 135.917 -25.2552 135.917 442.042 161.836 -35.7355 160.453 -1148.14 GPRESSAVG: 1553800 741.14 118.571 -21.1295 137.331 447.52 149.694 -34.5746 146.524 -1137.12 ENERGY: 1553800 6475.2394 12206.8736 5112.1815 236.2713 -113584.7861 1432.8882 2.0911 0.0000 35536.4115 -52582.8295 311.3479 -88119.2410 -52396.0031 310.8416 -12017.7492 -2.4686 456649.1282 13.3583 17.1794 SMD 1553900 -22.6051 -6.81109 -10.5126 0 -0 24.4259 PRESSURE: 1553900 -11416.6 275.219 148.984 275.219 -11656.1 -241.624 141.625 -240.695 -13492.9 GPRESSURE: 1553900 659.124 245.699 199.736 198.801 282.687 -116.977 76.9034 -299.429 -1370.51 PRESSAVG: 1553900 772.639 184.078 -49.0028 184.078 410.444 37.5932 -57.3963 37.8876 -1219.45 GPRESSAVG: 1553900 769.337 187.698 -62.8359 184.537 412.644 34.9721 -55.221 46.8798 -1223.48 ENERGY: 1553900 6376.2204 12409.1030 5112.4543 242.5922 -113568.0221 1231.1403 1.6680 0.0000 35510.0707 -52684.7732 311.1172 -88194.8439 -52490.8543 311.7939 -12188.5192 -142.8981 456709.3320 -12.1214 -13.8342 SMD 1554000 -22.6225 -6.84206 -10.6643 0 -0 34.8961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1554000 -11926.3 243.07 -41.4877 243.07 -11758.7 -195.211 -53.9989 -206.403 -13738.2 GPRESSURE: 1554000 259.012 251.917 -19.6773 324.062 497.907 -172.164 7.42505 -132.705 -1524.87 PRESSAVG: 1554000 828.215 83.5749 25.8824 83.5749 550.725 73.9162 16.4199 68.967 -1241.98 GPRESSAVG: 1554000 828.848 89.9598 32.2051 87.0276 548.004 82.3326 17.8731 59.3813 -1241.48 TIMING: 1554000 CPU: 36154.5, 0.0232616/step Wall: 36154.5, 0.0232616/step, 28.728 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1554000 6446.4404 12234.9365 5078.0177 235.4372 -113224.1555 1133.5832 2.5137 0.0000 35496.7848 -52596.4421 311.0008 -88093.2268 -52407.0407 311.1454 -12474.4068 -255.9850 456940.2510 45.6528 45.1258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1554000 WRITING COORDINATES TO DCD FILE AT STEP 1554000 WRITING COORDINATES TO RESTART FILE AT STEP 1554000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1554000 FINISHED WRITING RESTART VELOCITIES SMD 1554100 -22.0248 -7.2507 -10.0491 0 0 -7.917 PRESSURE: 1554100 -11348.7 35.8913 245.677 35.8913 -11716.9 -95.1812 227.954 -108.917 -13409.6 GPRESSURE: 1554100 590.371 128.912 428.625 119.667 476.468 -189.617 148.999 -119.959 -1458.05 PRESSAVG: 1554100 665.032 69.2418 28.3037 69.2418 532.34 3.25952 9.72894 -11.7993 -1192.14 GPRESSAVG: 1554100 665.382 75.8602 34.8931 66.1351 538.676 1.26254 15.9529 -11.1757 -1195.36 ENERGY: 1554100 6420.0525 12334.4787 5022.2614 257.9228 -113261.2645 1121.7089 2.3689 0.0000 35494.2863 -52608.1849 310.9789 -88102.4712 -52417.7358 311.4014 -12158.4066 -130.4028 457070.4322 1.7442 2.9011 SMD 1554200 -21.2826 -7.5939 -9.56875 0 0 -41.3574 PRESSURE: 1554200 -11543.5 196.616 -9.80197 196.616 -11130.9 -71.1737 -19.9043 -77.2124 -13698.5 GPRESSURE: 1554200 625.79 310.169 -59.9713 15.0983 881.77 -15.1385 82.8893 -14.9873 -1558.48 PRESSAVG: 1554200 737.691 74.4414 -30.3962 74.4414 457.87 -53.2334 -41.2317 -63.1645 -1269.3 GPRESSAVG: 1554200 740.394 57.693 -42.3437 72.4056 459.2 -51.5515 -42.7628 -58.1025 -1268.84 ENERGY: 1554200 6412.8677 12309.1180 5056.6539 256.1761 -113152.5782 1042.8522 1.5620 0.0000 35417.8250 -52655.5234 310.3090 -88073.3483 -52464.0122 310.6204 -12124.3122 -16.9747 457314.7011 -24.5809 -23.0824 SMD 1554300 -21.3848 -8.23829 -9.38704 0 0 -54.052 PRESSURE: 1554300 -11418.9 183.803 -255.154 183.803 -11784.6 -96.6042 -279.215 -99.9682 -13455.5 GPRESSURE: 1554300 940.749 168.858 -95.6303 55.3689 648.339 -71.0484 -69.4757 -125.345 -1160.94 PRESSAVG: 1554300 677.5 74.7556 -4.23955 74.7556 599.696 81.4035 -20.9608 76.4464 -1324.53 GPRESSAVG: 1554300 680.826 76.4364 3.83668 84.6674 590.991 71.4541 -27.7892 74.1023 -1318.67 ENERGY: 1554300 6531.6644 12267.7915 5047.4732 260.6342 -113689.5564 1409.6815 2.8801 0.0000 35521.0266 -52648.4048 311.2131 -88169.4314 -52458.4972 310.6458 -12219.6644 142.7169 455731.2843 -15.7789 -15.6180 SMD 1554400 -21.4567 -7.60596 -9.28965 0 0 -60.8877 PRESSURE: 1554400 -11607.7 -69.3056 -209.579 -69.3056 -11598.8 300.03 -234.296 295.812 -13251.1 GPRESSURE: 1554400 905.386 32.9066 67.53 13.7766 609.762 24.9634 -24.5221 131.413 -1035.55 PRESSAVG: 1554400 668.857 12.4668 -1.26456 12.4668 594.711 32.5072 -23.9613 30.8571 -1271.77 GPRESSAVG: 1554400 664.485 28.938 -5.94393 9.20166 593.386 37.6973 -18.6202 25.3046 -1275.64 ENERGY: 1554400 6399.9986 12316.9884 5078.5409 244.8691 -113388.8242 1309.3923 2.4793 0.0000 35425.7788 -52610.7768 310.3786 -88036.5556 -52428.2995 311.2777 -12152.5224 159.8671 456375.2574 -2.7332 -5.9238 SMD 1554500 -21.4009 -7.62411 -9.98942 0 0 -12.3382 PRESSURE: 1554500 -11707.9 -264.174 234.501 -264.174 -11217.2 354.847 211.813 347.597 -12830.4 GPRESSURE: 1554500 612.165 -64.0415 112.361 -72.943 606.326 222.432 -82.5714 215.753 -755.709 PRESSAVG: 1554500 687.072 118.793 -31.8296 118.793 523.046 -38.1499 -51.8316 -45.903 -1182.73 GPRESSAVG: 1554500 672.412 114.552 -30.1972 118.051 528.167 -29.3029 -61.3954 -41.6899 -1187.05 ENERGY: 1554500 6390.3855 12394.3496 5061.1696 238.7307 -113441.4464 1387.4569 2.7739 0.0000 35414.8279 -52551.7522 310.2827 -87966.5802 -52363.0046 311.2756 -11918.4833 154.2608 456333.0938 9.1296 4.5094 SMD 1554600 -21.3432 -7.07326 -10.6767 0 -0 35.346 PRESSURE: 1554600 -12008 -344.369 18.5624 -344.369 -11876.8 -119.788 -8.4062 -133.155 -12740.8 GPRESSURE: 1554600 321.127 -183.971 -42.4912 -120.066 99.7155 -5.69082 177.711 -133.914 -791.556 PRESSAVG: 1554600 608.013 119.924 62.5124 119.924 524.358 7.27162 39.3156 -1.60762 -1113.19 GPRESSAVG: 1554600 614.406 123.172 58.1641 112.51 518.533 4.35463 42.2038 9.93684 -1108.58 ENERGY: 1554600 6462.5168 12346.1786 5090.9897 260.9483 -113497.9659 1315.4182 3.2771 0.0000 35462.6680 -52555.9692 310.7018 -88018.6372 -52363.8895 311.3544 -12208.5265 -123.5713 456657.3842 6.3951 8.1197 SMD 1554700 -21.4593 -7.39913 -11.016 0 -0 58.8521 PRESSURE: 1554700 -11519.3 -122.039 136.855 -122.039 -11327.7 -229.694 111.526 -242.2 -12762 GPRESSURE: 1554700 732.409 22.7088 161.996 -219.677 624.474 -322.565 111.437 -231.775 -867.332 PRESSAVG: 1554700 542.472 37.6242 38.3895 37.6242 557.735 -97.298 12.3415 -108.906 -1091.29 GPRESSAVG: 1554700 543.21 33.3087 32.7877 44.7371 561.981 -97.4373 20.2765 -111.873 -1097.84 ENERGY: 1554700 6579.5500 12294.5803 5100.1808 249.1725 -113680.3034 1428.8916 2.6889 0.0000 35492.8078 -52532.4315 310.9659 -88025.2393 -52347.3617 311.9185 -11869.6728 163.1834 456126.3841 2.9734 2.4519 SMD 1554800 -21.4967 -7.68665 -10.5404 0 -0 25.7384 PRESSURE: 1554800 -11187.9 117.951 56.9826 117.951 -11087.2 -67.3237 34.0134 -83.989 -13207.3 GPRESSURE: 1554800 690.108 211.365 87.9409 79.8757 538.076 -78.3736 57.6224 66.837 -1178.35 PRESSAVG: 1554800 586.979 -4.13132 79.5889 -4.13132 538.023 65.3391 54.8778 50.6389 -1153.02 GPRESSAVG: 1554800 593.026 -7.90772 99.3689 -2.64202 541.423 68.6114 43.3992 60.8343 -1153.46 ENERGY: 1554800 6453.9364 12222.9142 5057.2146 245.6972 -113534.6651 1416.2749 1.7479 0.0000 35652.8378 -52484.0420 312.3680 -88136.8798 -52294.0843 311.0431 -11827.4730 16.6127 457198.5170 -9.3391 -6.3367 SMD 1554900 -21.908 -7.28926 -9.55282 0 0 -42.9509 PRESSURE: 1554900 -11359.2 251.718 -242.304 251.718 -11387.2 -408.872 -278.021 -421.915 -13158.1 GPRESSURE: 1554900 603.561 230.803 -127.272 268.142 624.516 -189.294 -191.164 -104.391 -1189.95 PRESSAVG: 1554900 588.554 233.329 -94.5014 233.329 528.659 -98.0885 -122.734 -112.79 -1025.31 GPRESSAVG: 1554900 596.602 232.457 -106.235 223.523 525.166 -100.611 -112.996 -125.743 -1023.16 ENERGY: 1554900 6387.3520 12228.5589 5040.9015 250.7880 -113258.4932 1163.2496 3.4997 0.0000 35627.8030 -52556.3404 312.1487 -88184.1435 -52364.9217 311.1053 -11968.1500 12.7078 456165.2756 30.6340 32.8678 SMD 1555000 -22.2363 -7.62464 -9.33713 0 0 -58.0057 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1555000 -11229.2 50.9581 9.95653 50.9581 -12144.6 -204.718 -24.0576 -218.823 -13377.7 GPRESSURE: 1555000 676.582 288.994 233.745 132.859 170.317 96.2038 -113.92 -47.7029 -1290.09 PRESSAVG: 1555000 538.017 58.8104 -12.3773 58.8104 525.667 -67.2918 -50.2291 -80.7852 -1054.91 GPRESSAVG: 1555000 543.609 61.6284 -15.4132 59.5132 534.882 -69.5649 -61.0555 -85.0815 -1054.93 TIMING: 1555000 CPU: 36177.7, 0.0232028/step Wall: 36177.7, 0.0232028/step, 28.6491 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1555000 6380.4932 12387.2612 5096.8884 252.0407 -113081.2078 1048.8274 3.0826 0.0000 35296.0522 -52616.5620 309.2421 -87912.6141 -52429.8857 310.7948 -12250.4869 -147.7294 457038.7449 2.9263 7.8542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1555000 WRITING COORDINATES TO DCD FILE AT STEP 1555000 WRITING COORDINATES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART VELOCITIES SMD 1555100 -21.8876 -7.63091 -9.27087 0 0 -62.6791 PRESSURE: 1555100 -11982.8 103.692 -160.579 103.692 -11845.9 -341.211 -188.6 -354.746 -13401.6 GPRESSURE: 1555100 340.17 59.8182 7.02464 -88.3583 420.4 197.092 -126.184 -44.8618 -1126.72 PRESSAVG: 1555100 546.972 80.2136 -13.7602 80.2136 538.489 -20.238 -45.0662 -32.1979 -1103.84 GPRESSAVG: 1555100 541.37 80.9436 -7.80807 81.7939 531.615 -16.2632 -32.0766 -32.3836 -1100.01 ENERGY: 1555100 6420.9957 12427.7594 5081.0640 260.3132 -113425.9565 1316.6158 2.7054 0.0000 35225.8465 -52690.6565 308.6270 -87916.5029 -52503.5526 310.0509 -12410.0800 -122.0513 457748.2536 -6.1273 -9.0075 SMD 1555200 -21.3682 -7.619 -9.49078 0 0 -47.4692 PRESSURE: 1555200 -11580.3 436.129 -77.7887 436.129 -12207.3 -554.983 -106.348 -571.145 -13306.7 GPRESSURE: 1555200 909.829 301.12 -39.5539 141.527 299.931 -304.692 -111.236 -294.876 -982.685 PRESSAVG: 1555200 650.403 129.874 -83.4882 129.874 402.68 -68.5116 -111.719 -84.7704 -1003.92 GPRESSAVG: 1555200 651.079 120.96 -86.1671 140.857 404.8 -75.0762 -115.437 -74.5899 -1009.23 ENERGY: 1555200 6538.8657 12439.9284 5091.0390 231.4084 -113541.0410 1285.8495 2.4790 0.0000 35182.3634 -52769.1076 308.2460 -87951.4710 -52588.6959 310.8369 -12364.7563 75.6917 455595.0128 16.3876 15.5504 SMD 1555300 -21.0339 -7.29024 -9.93083 0 0 -16.9648 PRESSURE: 1555300 -11720.7 624.113 25.8575 624.113 -11850.3 -130.387 2.94529 -149.105 -13815.9 GPRESSURE: 1555300 784.736 368.638 92.8595 595.51 471.172 -42.0119 49.6492 -192.386 -1538.59 PRESSAVG: 1555300 666.178 178.353 56.341 178.353 492.056 -174.612 31.8423 -186.757 -1081.55 GPRESSAVG: 1555300 662.067 188.521 63.269 167.585 490.062 -179.204 27.101 -199.042 -1084.61 ENERGY: 1555300 6605.2184 12357.9937 5020.9435 245.7572 -113506.4563 1199.9027 1.8842 0.0000 35299.7851 -52774.9716 309.2748 -88074.7567 -52599.9628 311.1871 -12462.2993 -94.2279 455679.3703 25.5623 22.5050 SMD 1555400 -21.5502 -6.91941 -10.6331 0 -0 31.7576 PRESSURE: 1555400 -12190.4 221.45 140.901 221.45 -11962.1 -244.772 118.334 -266.73 -13308.3 GPRESSURE: 1555400 261.135 80.6859 160.47 -99.3386 491.382 -39.6597 245.847 -183.714 -1333.23 PRESSAVG: 1555400 588.201 117.455 38.6859 117.455 473.4 -100.36 17.8804 -119.582 -961.221 GPRESSAVG: 1555400 584.122 109.824 31.154 122.029 474.296 -87.9661 18.9715 -111.275 -964.703 ENERGY: 1555400 6463.9764 12181.0592 5079.8153 263.4552 -113261.0458 1025.3994 2.5529 0.0000 35445.7039 -52799.0836 310.5532 -88244.7875 -52610.8309 311.1390 -12486.9490 -193.5711 455292.7820 33.4602 31.2385 SMD 1555500 -21.7459 -6.77455 -10.8712 0 -0 48.2347 PRESSURE: 1555500 -11256.2 -53.6023 -256.626 -53.6023 -10881.1 -209.944 -279.829 -229.856 -12846.8 GPRESSURE: 1555500 1014.86 -277.525 -109.015 -215.581 1302.14 -6.11384 61.8935 106.679 -895.061 PRESSAVG: 1555500 627.794 141.909 5.40491 141.909 458.804 -82.035 -18.245 -104.872 -1170.8 GPRESSAVG: 1555500 625.658 144.153 15.4032 145.392 457.39 -84.7599 -10.6178 -104.592 -1163.48 ENERGY: 1555500 6371.1952 12306.5559 5073.3964 245.3735 -113661.4842 1323.4873 2.8373 0.0000 35516.8730 -52821.7656 311.1768 -88338.6387 -52632.6538 310.9074 -11661.3288 473.9825 454577.0515 -28.0671 -26.8095 SMD 1555600 -22.0129 -7.13276 -11.0409 0 -0 59.9518 PRESSURE: 1555600 -11808.8 -108.24 -82.7167 -108.24 -12249.4 -345.395 -105.354 -358.249 -12756.1 GPRESSURE: 1555600 456.369 34.1978 85.7181 74.646 99.0247 -99.2378 62.9788 -81.3501 -948.829 PRESSAVG: 1555600 663.484 27.1399 8.70333 27.1399 375.309 -62.5079 -10.9981 -79.5447 -982.903 GPRESSAVG: 1555600 670.06 33.7665 0.451965 22.9217 375.517 -59.6277 -19.0817 -86.6884 -985.381 ENERGY: 1555600 6410.5446 12199.6606 5087.8073 259.6294 -113408.1476 1057.7859 4.4643 0.0000 35444.3604 -52943.8951 310.5414 -88388.2556 -52749.1349 310.7310 -12271.4066 -131.1450 456339.3948 18.6299 20.0654 SMD 1555700 -21.8536 -7.35929 -11.0163 0 -0 58.1752 PRESSURE: 1555700 -11888.6 40.0357 4.44703 40.0357 -11203.8 -519.22 -20.3371 -536.678 -13249.2 GPRESSURE: 1555700 254.843 45.0225 136.02 62.1699 747.543 -369.279 44.0284 -262.812 -1221.9 PRESSAVG: 1555700 490.443 -3.92959 42.5335 -3.92959 358.583 -144.193 17.9487 -158.123 -884.054 GPRESSAVG: 1555700 489.8 -11.6459 45.7644 -1.66032 357.008 -155.341 9.55349 -154.521 -874.755 ENERGY: 1555700 6370.0417 12303.8938 5073.1249 271.0077 -113263.0296 1052.5894 2.2060 0.0000 35198.4296 -52991.7364 308.3867 -88190.1660 -52798.7179 309.8095 -12113.8723 -73.1703 456413.8012 -11.6763 -9.3157 SMD 1555800 -21.4247 -7.49715 -10.4649 0 -0 19.7914 PRESSURE: 1555800 -11964.5 -143.554 197.402 -143.554 -11378.4 -210.916 173.018 -219.682 -13128.9 GPRESSURE: 1555800 406.597 -175.332 178.047 -223.261 792.205 -171.768 190.214 -143.589 -1100.84 PRESSAVG: 1555800 523.561 -71.9481 0.704512 -71.9481 500.072 -92.2385 -20.6256 -104.768 -1018.36 GPRESSAVG: 1555800 529.804 -68.784 3.86872 -69.8492 497.139 -92.1775 -14.2186 -104.474 -1023.74 ENERGY: 1555800 6455.6221 12207.0847 5146.8257 261.6492 -113589.1304 1168.2659 2.0468 0.0000 35433.2601 -52914.3759 310.4442 -88347.6360 -52721.6612 309.3236 -12157.2666 32.6522 456540.9212 1.7591 1.0672 SMD 1555900 -21.0551 -7.82074 -10.0578 0 0 -8.5586 PRESSURE: 1555900 -11644.1 -71.5931 392.586 -71.5931 -11499.2 -402.556 368.383 -406.473 -12965 GPRESSURE: 1555900 711.099 92.7808 322.849 157.151 722.836 -200.283 203.9 -314.613 -906.459 PRESSAVG: 1555900 580.357 17.3698 62.3964 17.3698 447.803 -57.585 38.8096 -65.1425 -1024.01 GPRESSAVG: 1555900 573.403 25.3018 48.9213 17.3308 455.598 -49.7778 44.8133 -68.1346 -1025.33 ENERGY: 1555900 6501.1968 12275.0491 5087.2576 248.7305 -113454.3871 1144.3183 2.4676 0.0000 35324.5350 -52870.8323 309.4916 -88195.3673 -52688.2371 310.5170 -12036.1164 175.8250 455794.0542 1.3839 1.2239 SMD 1556000 -20.757 -7.80791 -9.94894 0 0 -16.1929 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1556000 -11627.9 -76.7822 49.67 -76.7822 -11708.2 91.1124 33.3053 79.1086 -12998.4 GPRESSURE: 1556000 598.425 327.975 17.4795 182.56 391.191 -99.6258 131.999 -61.4927 -976.681 PRESSAVG: 1556000 432.551 -56.0307 1.33566 -56.0307 412.273 -5.95389 -16.901 -13.8659 -898.982 GPRESSAVG: 1556000 427.652 -76.7277 7.77958 -55.6241 413.654 -17.5488 -18.7536 -4.27359 -892.272 TIMING: 1556000 CPU: 36200.9, 0.0232017/step Wall: 36200.9, 0.0232017/step, 28.6413 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1556000 6509.3169 12313.8962 5096.1492 240.3564 -113328.8125 1204.6262 3.0985 0.0000 35110.1603 -52851.2089 307.6134 -87961.3692 -52664.1133 310.3089 -12111.4749 4.3119 455654.7533 -18.0527 -16.9889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1556000 WRITING COORDINATES TO DCD FILE AT STEP 1556000 WRITING COORDINATES TO RESTART FILE AT STEP 1556000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1556000 FINISHED WRITING RESTART VELOCITIES SMD 1556100 -21.4093 -7.28214 -10.0787 0 0 -7.2452 PRESSURE: 1556100 -11679.4 -310.373 -219.833 -310.373 -11618.8 290.552 -239.613 275.611 -12686.9 GPRESSURE: 1556100 524.171 98.9757 -187.809 -4.89293 391.082 196.931 -165.628 100.639 -803.99 PRESSAVG: 1556100 550.015 -103.084 31.6967 -103.084 380.662 35.0118 16.0842 20.9544 -887.556 GPRESSAVG: 1556100 550.732 -90.0544 46.7256 -109.193 379.195 47.0123 15.8268 14.3918 -891.851 ENERGY: 1556100 6443.4895 12291.2880 5021.3622 256.6151 -113437.1986 1176.7148 2.5147 0.0000 35442.8866 -52802.3278 310.5285 -88245.2144 -52617.0830 310.0248 -11995.0270 37.0876 455696.8546 14.3738 12.6924 SMD 1556200 -21.881 -7.11047 -10.3452 0 -0 11.2026 PRESSURE: 1556200 -11936 -104.578 249.667 -104.578 -12042.6 -40.0515 225.421 -59.3338 -13102.9 GPRESSURE: 1556200 466.968 -62.3056 295.3 19.8552 30.4683 -149.728 108.857 -147.605 -967.105 PRESSAVG: 1556200 565.164 -59.1124 86.2122 -59.1124 407.835 -30.1369 62.7565 -47.6515 -880.014 GPRESSAVG: 1556200 567.323 -70.1794 75.974 -52.1882 401.223 -27.141 67.6066 -47.2936 -874.137 ENERGY: 1556200 6402.1449 12449.0015 5103.5821 231.6056 -113224.1130 992.8635 2.0033 0.0000 35189.0622 -52853.8499 308.3047 -88042.9121 -52671.0771 310.2688 -12360.5004 -156.5564 456071.6427 30.9952 31.4699 LDB: ============= START OF LOAD BALANCING ============== 36250 LDB: ============== END OF LOAD BALANCING =============== 36250 SMD 1556300 -21.5945 -7.86587 -10.5943 0 -0 28.4362 PRESSURE: 1556300 -11569.6 -490.468 120.91 -490.468 -11895.6 -248.467 89.9131 -255.164 -13390.2 GPRESSURE: 1556300 933.101 -212.008 109.881 -215.772 534.039 -294.949 -6.60192 -166.688 -1016.92 PRESSAVG: 1556300 600.284 -24.6119 74.0043 -24.6119 475.988 -36.0823 47.5977 -50.1719 -1118.89 GPRESSAVG: 1556300 608.971 -12.1493 79.3963 -32.0012 482.974 -38.058 39.6685 -46.2439 -1124.2 ENERGY: 1556300 6482.8242 12242.8715 5055.6827 250.9164 -113695.4363 1298.4589 2.9592 0.0000 35425.2282 -52936.4953 310.3738 -88361.7234 -52748.9440 310.0524 -12285.1408 150.0741 454662.8999 -14.2053 -10.7530 LDB: ============= START OF LOAD BALANCING ============== 36252.3 LDB: TIME 36252.3 LOAD: AVG 1.54152 MAX 1.58177 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25766 LDB: TIME 36252.3 LOAD: AVG 1.54152 MAX 1.58177 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25766 LDB: ============== END OF LOAD BALANCING =============== 36252.3 SMD 1556400 -21.2811 -8.05552 -10.4682 0 -0 19.6044 PRESSURE: 1556400 -12034.2 -419.443 174.262 -419.443 -12162.1 -142.775 139.164 -141.585 -14180.6 GPRESSURE: 1556400 130.52 -218.429 211.522 -143.411 -9.71395 -59.11 141.869 -72.467 -1742.13 PRESSAVG: 1556400 728.243 11.0558 87.1528 11.0558 484.266 -10.8344 55.1828 -14.6957 -1143.95 GPRESSAVG: 1556400 718.896 5.56259 75.3703 10.1376 481.16 -10.8046 44.5783 -9.97451 -1139.29 ENERGY: 1556400 6417.6518 12270.5206 5075.4167 267.3035 -113273.7741 1063.6500 3.4894 0.0000 35231.3304 -52944.4116 308.6750 -88175.7420 -52758.4295 310.3115 -12792.3128 -540.4399 455882.5063 22.8536 20.2549 SMD 1556500 -21.3415 -7.33596 -10.404 0 -0 15.0801 PRESSURE: 1556500 -11992.4 -134.267 333.153 -134.267 -11320.7 -290.063 298.753 -292.653 -13291.1 GPRESSURE: 1556500 606.568 -94.3273 120.438 -62.638 856.479 -128.068 198.708 -171.767 -1077.44 PRESSAVG: 1556500 653.705 -48.469 50.2601 -48.469 488.53 -102.536 15.1621 -104.171 -1165.54 GPRESSAVG: 1556500 654.896 -57.9719 55.2462 -39.6552 484.783 -100.751 29.3466 -112.986 -1164.96 ENERGY: 1556500 6401.2158 12346.8937 5017.2622 264.6304 -113357.9142 1194.1850 3.0086 0.0000 35249.6758 -52881.0427 308.8357 -88130.7186 -52700.1606 309.4280 -12201.4050 128.5344 455094.1506 -7.7680 -8.4255 SMD 1556600 -21.5717 -6.95813 -10.3062 0 -0 8.21199 PRESSURE: 1556600 -11882.2 -75.0378 -78.7468 -75.0378 -11571.1 -88.7859 -124.138 -93.9219 -13086.5 GPRESSURE: 1556600 690.942 67.5839 -199.79 28.5982 549.685 -146.853 -236.136 -173.426 -784.664 PRESSAVG: 1556600 664.696 -13.1912 -61.4029 -13.1912 515.229 20.1204 -100.633 16.6381 -1180.72 GPRESSAVG: 1556600 668.373 -4.59031 -63.7875 -18.4888 516.374 17.2319 -97.0694 17.2167 -1189.77 ENERGY: 1556600 6487.7019 12257.4445 5050.8169 254.6135 -113645.6170 1358.9839 4.0974 0.0000 35353.9838 -52877.9750 309.7496 -88231.9588 -52691.9606 310.1359 -12179.9284 151.9877 454275.1045 -0.2650 -1.6749 SMD 1556700 -21.5792 -7.39907 -10.3893 0 -0 13.9162 PRESSURE: 1556700 -11284.3 53.9433 -223.693 53.9433 -11961.4 156.919 -264.609 152.683 -12909.6 GPRESSURE: 1556700 852.68 131.465 -113.085 -2.69234 347.929 21.4828 -304.156 164.234 -753.379 PRESSAVG: 1556700 616.079 -68.0571 -36.4945 -68.0571 596.876 -16.8634 -76.6724 -22.0621 -1050.19 GPRESSAVG: 1556700 611.758 -61.2414 -29.676 -76.2333 593.871 -21.89 -76.9971 -26.0663 -1057.03 ENERGY: 1556700 6408.5506 12374.7016 5033.7030 260.4573 -113553.4072 1297.9552 2.8382 0.0000 35340.9745 -52834.2267 309.6356 -88175.2012 -52647.1498 310.2405 -12051.8004 149.0767 455291.6741 54.2543 49.5336 SMD 1556800 -21.5368 -7.09889 -10.5232 0 -0 23.1476 PRESSURE: 1556800 -11302.3 396.809 12.9594 396.809 -11425.6 24.4878 -33.5663 24.7681 -12604.1 GPRESSURE: 1556800 705.32 176.124 -92.7267 190.582 747.466 46.2992 -65.5835 -23.5097 -615.081 PRESSAVG: 1556800 580.846 10.0043 14.9171 10.0043 588.243 2.69803 -30.4139 -1.06198 -1096.79 GPRESSAVG: 1556800 582.274 -1.96677 17.9991 20.6671 590.612 4.75134 -33.9709 13.006 -1096.62 ENERGY: 1556800 6397.4212 12315.1543 5094.5984 252.3278 -113341.6212 1261.7061 3.8316 0.0000 35263.9221 -52752.6597 308.9606 -88016.5818 -52563.6825 310.1197 -11777.3355 279.2351 455309.1360 24.0988 25.4213 SMD 1556900 -21.6039 -7.01443 -10.4962 0 -0 21.2056 PRESSURE: 1556900 -11768.2 -82.5032 109.485 -82.5032 -11585.2 -11.3536 68.9811 -19.9993 -13598.6 GPRESSURE: 1556900 690.085 -54.0305 314.638 -110.559 502.353 -28.2649 234.957 -6.65088 -1267.69 PRESSAVG: 1556900 631.028 -40.9759 55.4196 -40.9759 536.822 -37.958 11.5183 -44.0724 -1091 GPRESSAVG: 1556900 635.741 -43.1897 42.7386 -38.6 539.481 -31.8075 14.263 -52.6388 -1083.83 ENERGY: 1556900 6496.2709 12278.6335 5035.3834 257.3938 -113599.2351 1465.1307 3.2598 0.0000 35385.0908 -52678.0722 310.0222 -88063.1629 -52495.7695 310.0344 -12317.3639 -25.0849 455989.3522 25.6151 30.4629 SMD 1557000 -21.6227 -7.11919 -10.3649 0 -0 12.0132 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1557000 -11661.1 282.023 -132.178 282.023 -11478.2 -123.715 -160.424 -138.861 -13108.7 GPRESSURE: 1557000 886.037 123.563 219.014 115.054 733.132 35.8294 84.8999 -128.764 -769.881 PRESSAVG: 1557000 641.226 83.9604 -4.90334 83.9604 486.699 -67.2328 -39.6128 -76.6458 -1181.55 GPRESSAVG: 1557000 640.748 92.5458 -3.77105 81.4359 485.961 -75.7982 -36.3812 -80.923 -1176.75 TIMING: 1557000 CPU: 36224.2, 0.0232458/step Wall: 36224.2, 0.0232458/step, 28.6892 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1557000 6570.7273 12272.3625 5073.3795 241.8708 -113339.0720 1209.0172 3.0962 0.0000 35247.8501 -52720.7684 308.8197 -87968.6185 -52539.0322 310.2365 -12082.6642 283.0962 455699.5652 -17.8759 -16.6817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1557000 WRITING COORDINATES TO DCD FILE AT STEP 1557000 WRITING COORDINATES TO RESTART FILE AT STEP 1557000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1557000 FINISHED WRITING RESTART VELOCITIES SMD 1557100 -21.7858 -7.30171 -10.4331 0 -0 16.6798 PRESSURE: 1557100 -12246.1 394.591 6.72289 394.591 -11853.8 -148.167 -20.1206 -169.956 -13401.5 GPRESSURE: 1557100 254.087 117.361 94.4514 253.632 133.884 71.1412 54.6008 -116.179 -1295.7 PRESSAVG: 1557100 515.761 224.3 10.3276 224.3 455.923 -110.011 -16.267 -127.424 -1050.11 GPRESSAVG: 1557100 516.652 224.305 7.62501 219.855 452.701 -113.016 -22.5048 -122.771 -1054.35 ENERGY: 1557100 6472.3433 12268.2045 5131.2597 240.2837 -113268.9083 1155.4393 2.4886 0.0000 35258.6812 -52740.2079 308.9146 -87998.8891 -52551.8662 309.9648 -12500.4890 -302.5776 455408.5930 -26.1411 -28.3310 SMD 1557200 -21.7641 -7.32178 -10.6759 0 -0 33.4854 PRESSURE: 1557200 -11844 377.851 130.128 377.851 -11955.2 -39.6309 110.818 -57.5044 -14084.6 GPRESSURE: 1557200 703.454 192.397 140.175 80.3111 246.413 -102.643 226.069 -0.226168 -1714.27 PRESSAVG: 1557200 615.36 143.334 46.3392 143.334 423.379 -15.7715 18.6671 -36.4857 -1065.01 GPRESSAVG: 1557200 611.085 141.205 53.6984 142.807 425.843 -8.27307 9.37465 -41.4831 -1061.5 ENERGY: 1557200 6465.3362 12326.6749 5004.8989 241.4731 -113109.8483 1025.4029 2.1707 0.0000 35372.8972 -52670.9943 309.9153 -88043.8915 -52477.0930 309.5637 -12627.9447 -254.8002 456470.9265 -8.7573 -8.1915 SMD 1557300 -21.529 -7.16117 -10.8672 0 -0 46.7034 PRESSURE: 1557300 -12749.1 54.8462 204.166 54.8462 -12132.1 133.848 182.018 104.38 -13543.6 GPRESSURE: 1557300 54.6913 8.67762 165.936 53.7788 20.4834 43.8585 137.235 -9.86844 -1402.51 PRESSAVG: 1557300 588.395 87.8872 80.5699 87.8872 477.153 19.7185 56.8584 -3.10119 -1050.85 GPRESSAVG: 1557300 593.498 81.3188 82.6219 86.7219 480.838 10.8056 58.2338 -5.31879 -1063.61 ENERGY: 1557300 6531.4666 12300.9154 5082.5869 230.4672 -113210.6302 1065.8836 4.1739 0.0000 35345.8165 -52649.3201 309.6781 -87995.1366 -52470.3966 310.6692 -12808.2368 -442.4453 457128.4784 4.8989 3.5763 SMD 1557400 -21.8192 -7.35311 -10.5815 0 -0 26.7845 PRESSURE: 1557400 -11834.1 219.272 6.91058 219.272 -11704.3 247.571 -14.4247 221.502 -13163.2 GPRESSURE: 1557400 495.088 139.602 105.19 237.658 377.916 98.1948 136.581 92.8703 -1331.63 PRESSAVG: 1557400 639.775 8.75053 4.0836 8.75053 436.667 40.1155 -16.3148 13.8392 -1092.76 GPRESSAVG: 1557400 634.399 16.96 6.01284 10.6494 431.031 46.4457 -18.7353 19.5988 -1087.64 ENERGY: 1557400 6451.4680 12347.3917 5035.9279 230.9768 -113226.4756 1123.2818 3.4126 0.0000 35304.0999 -52729.9168 309.3126 -88034.0167 -52542.3074 310.6077 -12233.8503 -152.8765 457291.1825 -5.4392 -7.4048 SMD 1557500 -21.9539 -7.47232 -10.075 0 0 -8.47416 PRESSURE: 1557500 -11756.2 32.532 32.5969 32.532 -11832.2 53.8791 13.6861 33.7002 -12810.5 GPRESSURE: 1557500 703.094 25.7779 -81.746 118.405 692.405 -46.3376 -163.516 47.5957 -931.468 PRESSAVG: 1557500 655.005 13.6305 49.3213 13.6305 488.482 -22.1028 24.9637 -45.2685 -1109.64 GPRESSAVG: 1557500 660.39 1.61292 35.1978 18.9367 490.367 -17.926 45.4791 -41.4667 -1104.85 ENERGY: 1557500 6411.2715 12313.5334 5085.5419 233.6817 -113656.3001 1286.1646 2.4415 0.0000 35561.1286 -52762.5367 311.5645 -88323.6654 -52574.5528 310.5863 -12132.9593 154.6771 455350.4898 11.2835 15.3009 SMD 1557600 -22.0456 -7.39222 -9.81597 0 0 -26.543 PRESSURE: 1557600 -12052.1 191.986 -166.116 191.986 -11931.2 -119.512 -178.573 -128.903 -13367.6 GPRESSURE: 1557600 331.351 113.921 12.7207 -17.1261 365.684 -143.864 49.7259 -4.37258 -1199.17 PRESSAVG: 1557600 742.347 24.3302 -46.3937 24.3302 412.859 22.301 -60.7559 5.90369 -1141.51 GPRESSAVG: 1557600 736.734 41.6692 -40.3044 12.5887 409.006 22.107 -68.0343 2.87065 -1140.74 ENERGY: 1557600 6470.5555 12330.7930 5038.2156 235.4743 -113527.3507 1340.9536 1.1352 0.0000 35282.4434 -52827.7800 309.1228 -88110.2234 -52640.2580 310.0759 -12450.3026 -167.3773 455236.1787 4.5656 1.6651 SMD 1557700 -21.5258 -7.51649 -9.56168 0 0 -44.28 PRESSURE: 1557700 -11187.2 -289.769 -113.678 -289.769 -11539.2 -199.986 -116.463 -215.893 -12658.3 GPRESSURE: 1557700 937.368 -121.346 -160.442 -230.346 467.331 -187.089 -145.646 -8.26399 -532.662 PRESSAVG: 1557700 642.661 43.078 11.0821 43.078 397.453 67.6154 4.40165 58.0808 -1106.96 GPRESSAVG: 1557700 640.262 32.0551 25.156 50.8259 395.066 64.9484 -6.13067 58.1116 -1104.8 ENERGY: 1557700 6414.8676 12353.5835 5053.4062 250.1061 -113411.6129 1197.5848 2.0694 0.0000 35261.0648 -52878.9304 308.9355 -88139.9951 -52689.5568 309.6656 -11794.8869 290.6788 455509.5284 -22.2811 -23.1583 SMD 1557800 -21.5726 -7.78985 -9.22429 0 0 -67.7916 PRESSURE: 1557800 -11462.6 -194.428 -127.879 -194.428 -11793.3 -15.3603 -128.88 -33.6832 -12900.3 GPRESSURE: 1557800 453.917 -158.493 -97.447 -111.075 301.545 35.7484 -31.6402 85.7887 -998.146 PRESSAVG: 1557800 604.819 108.035 -12.7998 108.035 329.929 27.8623 -17.0472 14.2897 -935.731 GPRESSAVG: 1557800 602.877 99.565 -25.7931 111.15 336.645 35.7545 -3.65856 14.9125 -941.255 ENERGY: 1557800 6453.3360 12215.6503 5025.4699 219.9387 -113467.2610 1195.7809 1.8576 0.0000 35469.2472 -52885.9805 310.7595 -88355.2277 -52707.7579 310.0544 -12052.0317 -80.8948 455498.0997 -0.3278 -0.5774 SMD 1557900 -21.4495 -7.86946 -9.27979 0 0 -64.0045 PRESSURE: 1557900 -11700.3 252.567 58.6425 252.567 -12030.7 63.8062 63.5207 37.4579 -14095.6 GPRESSURE: 1557900 567.171 217.328 86.2857 165.744 166.852 223.222 222.686 34.4073 -1840.67 PRESSAVG: 1557900 633.772 90.8849 -14.1398 90.8849 306.567 45.2582 -13.2583 21.8263 -1033.19 GPRESSAVG: 1557900 635.321 102.751 -1.85891 93.626 301.682 46.9693 -22.4016 6.30302 -1028.23 ENERGY: 1557900 6421.7910 12230.9469 5050.4271 235.6484 -113218.2497 955.4194 2.0663 0.0000 35397.6842 -52924.2664 310.1325 -88321.9506 -52733.7840 310.2115 -12608.8703 -368.8827 456591.3507 -30.9507 -30.4086 SMD 1558000 -21.0831 -7.8607 -9.38842 0 0 -56.5268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1558000 -11139.9 -116.207 168.051 -116.207 -11485.7 -112.765 183.447 -139.162 -13422.1 GPRESSURE: 1558000 810 16.57 86.9445 -7.41157 653.91 -33.2257 274.51 -117.446 -1322.09 PRESSAVG: 1558000 745.987 -10.2238 10.2224 -10.2238 453.097 49.4433 18.2272 21.5774 -1115.7 GPRESSAVG: 1558000 754.888 -12.0906 8.81087 -7.10185 456.547 45.7775 17.0279 35.5069 -1115.23 TIMING: 1558000 CPU: 36247.5, 0.0233137/step Wall: 36247.5, 0.0233137/step, 28.7666 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1558000 6531.1386 12219.0684 5078.2241 254.8551 -113538.7780 1334.5764 2.0967 0.0000 35233.7134 -52885.1053 308.6959 -88118.8187 -52699.6292 309.5097 -12015.8785 47.2724 456060.1353 27.7957 32.0672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1558000 WRITING COORDINATES TO DCD FILE AT STEP 1558000 WRITING COORDINATES TO RESTART FILE AT STEP 1558000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1558000 FINISHED WRITING RESTART VELOCITIES SMD 1558100 -21.1969 -7.70565 -9.40715 0 0 -55.2946 PRESSURE: 1558100 -11698.5 32.7068 -192.143 32.7068 -11749.4 -14.4509 -183.773 -38.5296 -13013.6 GPRESSURE: 1558100 568.524 -92.9419 -90.2254 12.2764 267.98 162.464 -151.836 150.793 -1164.06 PRESSAVG: 1558100 698.154 118.854 10.1413 118.854 421.275 -41.9438 21.2331 -68.6439 -1074.76 GPRESSAVG: 1558100 697.879 122.7 3.28934 112.339 417.106 -44.3911 33.6624 -72.4604 -1085.13 ENERGY: 1558100 6454.1348 12391.1938 5040.3869 250.6312 -113203.0793 1140.6843 2.7546 0.0000 35150.1403 -52773.1533 307.9637 -87923.2936 -52587.1634 309.4730 -12153.8090 -109.1867 456761.3800 14.8898 9.9534 SMD 1558200 -21.5343 -7.99748 -9.38254 0 0 -57.0743 PRESSURE: 1558200 -11217.6 159.555 -314.762 159.555 -11801.4 -80.8493 -312.458 -89.8969 -13211.1 GPRESSURE: 1558200 918.23 216.666 -326.226 268.701 614.684 -31.752 -245.777 -47.5916 -971.396 PRESSAVG: 1558200 572.999 156.603 -132.985 156.603 382.667 -22.6541 -127.42 -38.9307 -1038.69 GPRESSAVG: 1558200 572.23 159.702 -124.038 158.13 389.408 -14.966 -126.472 -44.9991 -1026.63 ENERGY: 1558200 6375.9777 12248.4717 5085.1538 246.0086 -113453.1635 1296.1283 0.9735 0.0000 35313.4554 -52886.9944 309.3945 -88200.4498 -52693.4692 309.0625 -12076.7120 187.1726 455110.4375 -27.6759 -21.6654 SMD 1558300 -21.4288 -7.78274 -9.06017 0 0 -79.5414 PRESSURE: 1558300 -12175 53.8141 -511.332 53.8141 -12374.6 -391.798 -507.48 -404.449 -13412.3 GPRESSURE: 1558300 284.69 85.3585 -263.647 71.9797 72.9767 -304.93 -264.227 -281.332 -1162.64 PRESSAVG: 1558300 725.581 99.0764 -228.446 99.0764 354.985 -18.7295 -225.169 -25.3088 -1110.56 GPRESSAVG: 1558300 717.978 96.6868 -230.41 85.7055 366.117 -29.3619 -231.792 -16.3389 -1107.6 ENERGY: 1558300 6453.7379 12225.9144 4988.0882 247.8472 -113630.9117 1220.6303 0.7553 0.0000 35488.3109 -53005.6276 310.9265 -88493.9385 -52813.8434 310.0971 -12653.9449 -268.3242 454708.6198 -9.9964 -7.8357 SMD 1558400 -20.9359 -8.01927 -8.82048 0 0 -96.2644 PRESSURE: 1558400 -11757.2 391.701 -101.175 391.701 -11817.1 -13.6788 -100.993 -25.4622 -12750 GPRESSURE: 1558400 603.341 270.28 22.6777 347.547 376.839 106.74 -199.714 34.5874 -822.941 PRESSAVG: 1558400 615.253 116.156 -160.853 116.156 470.969 -88.7964 -157.142 -99.6902 -1115.56 GPRESSAVG: 1558400 618.721 125.839 -166.852 124.664 457.472 -81.21 -149.259 -104.249 -1120.37 ENERGY: 1558400 6415.6695 12311.6869 5013.4741 241.4646 -113423.0965 1064.1571 0.8566 0.0000 35277.3951 -53098.3925 309.0786 -88375.7876 -52912.5927 309.2130 -12108.1393 52.4126 455468.1816 -9.7788 -14.7253 SMD 1558500 -20.7078 -8.52411 -8.80141 0 0 -97.6588 PRESSURE: 1558500 -11191.8 319.221 -216.695 319.221 -11499.2 75.5273 -216.272 59.835 -12758.9 GPRESSURE: 1558500 974.284 252.561 -133.129 326.001 774.323 8.01655 -171.621 -15.6183 -716.162 PRESSAVG: 1558500 651.823 167.522 -196.38 167.522 411.602 44.4776 -194.969 30.312 -1068.86 GPRESSAVG: 1558500 657.208 153.638 -195.864 167.294 411.702 35.8047 -198.573 29.9232 -1078.92 ENERGY: 1558500 6424.4252 12242.2153 4999.0099 252.7352 -113341.9714 1121.2860 1.5205 0.0000 35156.9303 -53143.8489 308.0232 -88300.7792 -52956.8986 308.7921 -11816.6393 344.1484 454676.9285 -1.8123 -3.3354 SMD 1558600 -20.3544 -8.29718 -8.04468 0 0 -150.305 PRESSURE: 1558600 -11449.8 479.016 -291.65 479.016 -12330.3 -55.76 -289.029 -77.8203 -13520.8 GPRESSURE: 1558600 910.856 427.958 73.9166 361.748 250.579 -338.443 -19.0316 -116.909 -1180.22 PRESSAVG: 1558600 746.264 86.5252 -98.7827 86.5252 460.294 13.8808 -96.5956 -6.29057 -1185.31 GPRESSAVG: 1558600 736.027 94.4604 -101.323 81.937 460.611 11.5118 -100.031 0.278164 -1174.88 ENERGY: 1558600 6403.6412 12234.2954 5011.7681 251.8676 -113304.7215 1117.9579 1.2860 0.0000 35203.3048 -53080.6003 308.4295 -88283.9051 -52895.1210 308.8968 -12433.6201 -6.2633 454898.6290 7.0837 7.2542 SMD 1558700 -20.0381 -8.54337 -7.54238 0 0 -185.274 PRESSURE: 1558700 -11797.4 83.3437 -471.996 83.3437 -11656.8 218.302 -470.82 192.817 -13285.9 GPRESSURE: 1558700 568.529 240.435 -209.453 248.961 406.905 51.0027 -128.806 168.037 -1101.2 PRESSAVG: 1558700 766.741 119.595 -147.464 119.595 407.191 -29.0166 -143.289 -49.0079 -1235.16 GPRESSAVG: 1558700 764.592 111.623 -146.003 137.241 404.629 -23.4369 -148.053 -48.1815 -1241.89 ENERGY: 1558700 6332.2977 12467.4689 5005.5268 244.4511 -113320.6198 1052.1777 2.0012 0.0000 35104.5701 -53112.1264 307.5644 -88216.6965 -52918.5103 307.7648 -12246.7155 -41.9218 455200.2968 -20.4097 -24.2217 SMD 1558800 -20.2463 -8.54747 -7.45794 0 0 -191.21 PRESSURE: 1558800 -11238.1 -89.2781 15.0512 -89.2781 -11568.2 411.01 28.6788 383.977 -13516.6 GPRESSURE: 1558800 810.829 -62.4938 -34.6092 -54.2539 228.157 156.391 155.052 308.435 -1259.14 PRESSAVG: 1558800 713.247 64.1176 -39.1669 64.1176 388.262 23.2583 -28.0568 -2.8535 -1148.02 GPRESSAVG: 1558800 722.606 66.5587 -35.3921 54.503 385.391 23.8158 -15.2615 -2.43938 -1149.8 ENERGY: 1558800 6461.8115 12230.9848 5017.4002 236.2714 -113169.3398 985.9616 2.3015 0.0000 35240.0407 -52994.5682 308.7513 -88234.6089 -52805.1680 308.4386 -12107.6304 -73.3838 456001.4787 -15.5026 -13.9343 SMD 1558900 -21.1276 -8.37702 -7.81348 0 0 -166.577 PRESSURE: 1558900 -11168.8 -56.7141 46.9262 -56.7141 -11533.9 42.9872 55.4126 23.6379 -13472.2 GPRESSURE: 1558900 562.829 -32.9344 -182.221 -22.5346 438.607 115.488 104.115 170.183 -1201.19 PRESSAVG: 1558900 723.623 74.0201 -6.41129 74.0201 604.446 65.8923 3.69166 45.325 -1244.54 GPRESSAVG: 1558900 715.06 82.8375 -8.24331 78.7388 604.35 69.151 -5.16623 39.4003 -1231.76 ENERGY: 1558900 6367.5848 12244.7945 4962.0740 235.3566 -113347.9994 1154.9891 1.3406 0.0000 35393.2146 -52988.6453 310.0933 -88381.8599 -52805.3552 309.3205 -12058.3106 -66.5846 455130.1220 27.8438 29.2182 SMD 1559000 -21.2458 -8.45816 -8.27706 0 0 -134.438 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1559000 -10504.2 22.7184 126.141 22.7184 -11054 24.246 131.453 2.5714 -12571.6 GPRESSURE: 1559000 1366.74 62.0647 121.1 76.5315 1093.38 48.1382 26.328 -71.2246 -494.824 PRESSAVG: 1559000 675.375 89.8753 -41.4751 89.8753 454.051 51.8527 -32.3797 29.6987 -1239.52 GPRESSAVG: 1559000 682.797 86.861 -43.5191 79.2022 466.445 50.9975 -36.5926 37.8923 -1244.01 TIMING: 1559000 CPU: 36270.8, 0.0233344/step Wall: 36270.8, 0.0233344/step, 28.7856 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1559000 6335.8754 12196.0890 5110.6565 238.7097 -113484.3785 1407.5194 1.7065 0.0000 35131.4999 -53062.3221 307.8004 -88193.8220 -52873.4618 309.4339 -11376.5784 655.0978 454479.6028 -36.6975 -31.5896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1559000 WRITING COORDINATES TO DCD FILE AT STEP 1559000 WRITING COORDINATES TO RESTART FILE AT STEP 1559000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1559000 FINISHED WRITING RESTART VELOCITIES SMD 1559100 -21.4653 -8.01311 -8.52872 0 0 -117.022 PRESSURE: 1559100 -11455.7 75.9265 216.277 75.9265 -11253.4 151.301 213.884 134.499 -13734.3 GPRESSURE: 1559100 826.012 142.538 236.625 -68.0152 535.379 158.26 104.304 71.4916 -1561.28 PRESSAVG: 1559100 778.528 114.708 155.623 114.708 437.337 69.6261 151.991 52.0125 -1279.44 GPRESSAVG: 1559100 780.866 106.345 155.269 120.195 439.184 61.9276 152.69 51.7811 -1279.57 ENERGY: 1559100 6313.8781 12331.5303 5029.7343 242.7947 -113425.2890 1254.7771 3.4709 0.0000 35261.2235 -52987.8801 308.9369 -88249.1036 -52795.1753 309.2949 -12147.7979 -66.6283 455142.7981 -21.1905 -19.8401 SMD 1559200 -21.5578 -7.70375 -9.34165 0 0 -60.6101 PRESSURE: 1559200 -11834.9 27.6893 16.7884 27.6893 -11715.5 81.2437 12.9939 68.3772 -13282.6 GPRESSURE: 1559200 663.379 216.18 -98.471 -88.003 426.017 96.4212 -31.753 3.55646 -1191.63 PRESSAVG: 1559200 652.064 121.077 101.193 121.077 552.955 41.7899 98.1041 27.0033 -1155.44 GPRESSAVG: 1559200 665.883 114.023 100.922 126.816 545.284 47.8619 100.424 23.6402 -1156.58 ENERGY: 1559200 6356.9041 12311.8495 4982.1750 235.2803 -113323.6354 1240.8574 2.0712 0.0000 35278.8323 -52915.6657 309.0912 -88194.4980 -52733.7802 309.7827 -12277.6612 -34.0771 455701.0917 16.5255 18.1957 SMD 1559300 -21.2066 -7.25452 -10.0444 0 0 -11.8537 PRESSURE: 1559300 -11388.7 49.1324 361.926 49.1324 -11554 178.037 348.134 157.563 -12678.9 GPRESSURE: 1559300 1227.78 147.587 308.468 110.826 721.49 43.6405 160.281 35.3036 -276.392 PRESSAVG: 1559300 587.104 143.304 23.0717 143.304 522.324 73.9895 17.9173 57.0931 -1157.5 GPRESSAVG: 1559300 579.514 160.103 32.5359 134.443 523.33 68.5379 16.9328 60.9188 -1161.54 ENERGY: 1559300 6353.0265 12342.9192 5083.4558 246.2804 -113710.3332 1431.7713 2.2368 0.0000 35271.7739 -52978.8693 309.0293 -88250.6432 -52800.6199 309.3966 -11873.8949 557.6273 455162.5406 -16.0250 -19.5654 SMD 1559400 -21.3492 -7.92877 -10.9483 0 -0 50.8773 PRESSURE: 1559400 -12530.8 427.175 -135.171 427.175 -12269.3 162.389 -150.845 142.375 -13962 GPRESSURE: 1559400 208.849 365.096 -121.477 297.135 -17.399 -27.794 -206.056 134.144 -1472.61 PRESSAVG: 1559400 657.907 112.054 -10.0476 112.054 527.143 44.395 -27.1138 26.0613 -1171.43 GPRESSAVG: 1559400 645.502 106.841 -13.0435 124.814 522.186 53.6678 -28.6037 17.9743 -1165.35 ENERGY: 1559400 6501.4110 12388.9373 5055.0669 252.2130 -113396.1774 1037.4832 2.1313 0.0000 35171.9137 -52987.0210 308.1544 -88158.9346 -52806.6672 309.1758 -12920.7185 -427.0549 456245.8628 4.5400 0.7781 SMD 1559500 -21.9871 -7.91489 -11.0402 0 -0 57.194 PRESSURE: 1559500 -11743.6 589.478 -159.58 589.478 -11639.9 69.4212 -165.371 54.5881 -13702.4 GPRESSURE: 1559500 721.125 371.403 -67.5477 233.279 634.436 -164.252 -16.81 -139.111 -1166.14 PRESSAVG: 1559500 739.068 214.87 -10.6896 214.87 328.208 88.9972 -22.6884 69.132 -1071.55 GPRESSAVG: 1559500 734.915 211.361 -15.8616 207.391 329.445 82.5244 -16.9273 78.8473 -1078.01 ENERGY: 1559500 6304.6902 12338.2450 5030.9941 247.2206 -113210.8795 983.7398 1.6027 0.0000 35318.9875 -52985.3997 309.4430 -88304.3873 -52792.1123 309.3457 -12361.9830 63.1418 455189.7766 -1.4249 -4.5503 SMD 1559600 -22.4 -7.03604 -10.4557 0 -0 16.5177 PRESSURE: 1559600 -10760.7 386.942 -68.0091 386.942 -12112.1 100.772 -64.234 83.0938 -12835.7 GPRESSURE: 1559600 1147.5 352.662 -81.8091 290.231 0.832442 114.497 -94.6366 149.572 -896.527 PRESSAVG: 1559600 631.075 211.818 25.3467 211.818 398.104 113.526 20.8618 95.8449 -994.571 GPRESSAVG: 1559600 635.293 216.867 31.3965 218.005 397.434 115.37 21.3085 84.5056 -991.692 ENERGY: 1559600 6351.8830 12302.2014 5050.2374 241.1708 -113010.4202 836.6581 2.0811 0.0000 35281.1487 -52945.0398 309.1115 -88226.1885 -52760.1351 309.9455 -11902.8433 83.9366 454308.9202 11.5361 13.6786 SMD 1559700 -22.7048 -6.67802 -10.1846 0 0 -2.3925 PRESSURE: 1559700 -11316 47.5724 133.754 47.5724 -11682.3 -94.1835 135.946 -116.1 -12636.9 GPRESSURE: 1559700 526.856 -7.24693 103.872 95.8052 390.449 -58.0154 36.9539 -5.5192 -724.273 PRESSAVG: 1559700 633.562 308.355 10.5332 308.355 336.963 83.1986 16.6498 65.6812 -1052.11 GPRESSAVG: 1559700 629.395 314.404 15.1966 293.632 342.38 85.759 8.65771 64.5784 -1050.56 ENERGY: 1559700 6410.4923 12348.2677 5020.7309 244.6221 -113091.3991 1000.0960 2.6302 0.0000 35152.7009 -52911.8590 307.9861 -88064.5599 -52736.1382 309.0483 -11878.4115 64.3440 453995.8182 -27.1947 -26.2633 SMD 1559800 -22.9518 -7.23719 -10.5133 0 -0 20.3753 PRESSURE: 1559800 -11914.4 403.383 -288.381 403.383 -11943.7 261.609 -296.847 245.174 -13200.5 GPRESSURE: 1559800 346.849 264.16 -147.423 279.382 402.741 212.753 -223.421 57.8901 -1128.49 PRESSAVG: 1559800 618.742 296.837 -71.9636 296.837 461.311 67.8696 -75.3372 46.6507 -1078.09 GPRESSAVG: 1559800 616.893 281.629 -88.3569 310.709 457.309 65.1789 -62.9856 53.4069 -1076.04 ENERGY: 1559800 6450.9945 12218.8220 5020.0104 264.0842 -112962.8291 928.1793 2.9259 0.0000 35076.1780 -53001.6348 307.3157 -88077.8128 -52822.9455 308.0281 -12352.8622 -126.3010 455203.7168 0.6528 -0.6124 SMD 1559900 -21.6786 -7.22995 -10.7032 0 -0 33.5059 PRESSURE: 1559900 -11181.9 303.092 -100.465 303.092 -11998.8 306.704 -107.838 286.272 -13237.7 GPRESSURE: 1559900 584.915 240.699 2.80251 129.719 261.631 227.695 -102.435 184.463 -1192.31 PRESSAVG: 1559900 646.346 255.125 -159.254 255.125 288.981 67.1283 -166.213 45.098 -1019.97 GPRESSAVG: 1559900 655.628 259.755 -149.849 252.572 290.706 59.0966 -173.774 46.259 -1017.02 ENERGY: 1559900 6477.2883 12136.7038 5018.4465 238.9140 -113349.1614 1291.6501 2.9037 0.0000 35174.3574 -53008.8976 308.1758 -88183.2550 -52835.3501 308.9524 -12139.4621 -115.2561 454241.2492 -28.2152 -23.5625 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1560000 -21.3262 -7.26051 -10.1457 0 0 -5.3024 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1560000 -11014.1 529.613 -171.831 529.613 -11661.4 -224.482 -172.619 -253.124 -13242.6 GPRESSURE: 1560000 986.537 77.4458 -198.679 37.8596 638.744 -170.709 -197.824 -184.501 -1187.81 PRESSAVG: 1560000 696.263 176.848 -24.036 176.848 409.65 101.37 -28.6024 78.7421 -1140.26 GPRESSAVG: 1560000 700.391 176.637 -28.6891 170.29 401.762 105.024 -42.648 78.489 -1143.3 TIMING: 1560000 CPU: 36294, 0.0231819/step Wall: 36294, 0.0231819/step, 28.5911 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560000 6283.6260 12115.3909 5016.8068 244.6357 -113049.2473 939.7131 2.4086 0.0000 35484.8348 -52961.8315 310.8961 -88446.6663 -52768.8755 308.7650 -11972.7150 145.8224 455795.4980 -11.4476 -13.7141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1560000 WRITING COORDINATES TO DCD FILE AT STEP 1560000 WRITING COORDINATES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART VELOCITIES SMD 1560100 -22.1282 -7.27221 -10.0964 0 0 -8.79515 PRESSURE: 1560100 -11961.2 380.38 -22.8917 380.38 -11418.6 187.399 -9.66776 176.713 -13674.9 GPRESSURE: 1560100 348.756 64.0365 -51.7194 204.443 720.498 125.655 -79.7944 38.0807 -1300.74 PRESSAVG: 1560100 591.143 171.384 -156.053 171.384 441.724 102.902 -148.391 84.5779 -1106.12 GPRESSAVG: 1560100 596.073 179.277 -153.5 168.506 438.905 106.125 -144.139 75.1208 -1106.64 ENERGY: 1560100 6316.5474 12218.3085 4981.8663 247.8336 -113244.2111 1266.8479 1.0745 0.0000 35215.5169 -52996.2160 308.5365 -88211.7329 -52806.6578 309.1656 -12351.5581 -77.1610 456034.9392 -24.4181 -23.8871 SMD 1560200 -22.1978 -7.35101 -10.2184 0 0 -0.387959 PRESSURE: 1560200 -11178.8 240.942 -182.228 240.942 -11264.6 457.965 -180.22 447.6 -12909.9 GPRESSURE: 1560200 758.594 264.244 -35.8508 171.291 656.982 223.7 -195.495 419.643 -795.168 PRESSAVG: 1560200 599.775 203.829 -64.8707 203.829 576.757 105.552 -53.4455 93.2386 -1170.87 GPRESSAVG: 1560200 588.188 200.859 -59.7695 208.587 586.696 104.234 -44.0695 100.52 -1167.02 ENERGY: 1560200 6308.8785 12280.1937 5046.0872 253.1478 -113277.2711 1119.3145 0.5129 0.0000 35264.1720 -53004.9645 308.9627 -88269.1365 -52821.0264 308.0300 -11784.4304 206.8024 455354.9843 1.8883 2.6228 LDB: ============= START OF LOAD BALANCING ============== 36343 LDB: ============== END OF LOAD BALANCING =============== 36343 SMD 1560300 -21.7457 -7.24217 -10.4921 0 -0 18.555 PRESSURE: 1560300 -11318.8 6.88113 -182.47 6.88113 -11148.2 293.32 -187.852 278.227 -12517.8 GPRESSURE: 1560300 853.791 142.612 -110.269 128.521 698.128 69.517 -224.145 259.041 -527.688 PRESSAVG: 1560300 589.58 171.357 -98.9376 171.357 564.641 55.5846 -98.1166 43.9712 -1097.91 GPRESSAVG: 1560300 596.797 178.473 -106.101 172.222 556.782 50.7187 -105.621 48.94 -1101.92 ENERGY: 1560300 6276.0606 12308.0297 5030.6828 244.7469 -113468.0940 1278.2610 2.0493 0.0000 35227.5200 -53100.7439 308.6416 -88328.2638 -52908.8163 309.6811 -11661.6131 341.4106 454201.0138 18.7713 17.2204 LDB: ============= START OF LOAD BALANCING ============== 36345.4 LDB: TIME 36345.4 LOAD: AVG 1.53856 MAX 1.58516 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2544 LDB: TIME 36345.4 LOAD: AVG 1.53856 MAX 1.58516 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2544 LDB: ============== END OF LOAD BALANCING =============== 36345.4 SMD 1560400 -21.2217 -7.21925 -10.466 0 -0 16.6723 PRESSURE: 1560400 -12192.4 -20.7154 -118.504 -20.7154 -11776.6 263.471 -115.88 251.327 -12781.7 GPRESSURE: 1560400 180.336 1.4684 -265.526 -24.9588 298.538 214.622 -169.845 91.4573 -639.467 PRESSAVG: 1560400 435.137 226.759 -162.636 226.759 599.369 49.9149 -163.37 36.7737 -1059.39 GPRESSAVG: 1560400 443.797 218.745 -149.862 228.629 605.5 45.606 -172.406 31.852 -1056.78 ENERGY: 1560400 6312.0974 12095.4302 5092.3839 277.1784 -113512.6868 1181.6994 1.6904 0.0000 35382.0146 -53170.1924 309.9952 -88552.2071 -52979.2762 309.6134 -12250.2020 -53.5313 453886.8345 -8.2930 -2.4961 SMD 1560500 -21.4066 -7.50965 -10.3998 0 -0 12.0093 PRESSURE: 1560500 -11766.8 20.7325 -285.77 20.7325 -12096.8 -18.3842 -288.604 -26.3911 -12865.2 GPRESSURE: 1560500 364.104 -139.355 -297.686 2.65547 162.66 -8.87677 -266.529 -89.3171 -906.242 PRESSAVG: 1560500 677.752 200.18 -105.038 200.18 485.731 58.7023 -104.861 48.4184 -1122.44 GPRESSAVG: 1560500 670.115 189.507 -121.967 191.446 491.658 67.8147 -86.6277 47.4726 -1122.61 ENERGY: 1560500 6407.7772 12246.4265 5075.6934 245.2416 -113636.8677 1309.1780 1.1016 0.0000 35163.6571 -53187.7923 308.0821 -88351.4494 -52996.2033 309.3321 -12242.9013 -126.4928 454772.4811 13.6818 13.0556 SMD 1560600 -21.7123 -7.58563 -10.4461 0 -0 15.1528 PRESSURE: 1560600 -12028.6 372.33 440.168 372.33 -11670.7 54.2413 441.044 46.1051 -13041.7 GPRESSURE: 1560600 485.78 333.981 445.945 277.341 531.302 39.7941 361.963 8.94108 -845.943 PRESSAVG: 1560600 659.581 165.113 43.7252 165.113 385.623 69.6552 42.1913 62.3037 -978.276 GPRESSAVG: 1560600 663.672 180.375 56.8703 170.843 382.308 58.8805 41.654 68.2376 -979.341 ENERGY: 1560600 6494.3230 12314.8427 5070.7219 259.2985 -113460.1259 1240.5892 1.5314 0.0000 35011.2161 -53067.6030 306.7465 -88078.8192 -52885.8335 308.6473 -12246.9985 57.0466 455018.2123 22.3093 22.2133 SMD 1560700 -21.5915 -7.41839 -10.5797 0 -0 24.3631 PRESSURE: 1560700 -11957.9 7.35548 -57.1052 7.35548 -12071.8 131.211 -64.5389 128.851 -13200.5 GPRESSURE: 1560700 701.911 -114.254 141.77 127.779 375.821 127.572 -73.1429 89.3375 -858.867 PRESSAVG: 1560700 633.48 266.586 61.6918 266.586 461.583 156.55 59.9739 150.264 -1098.56 GPRESSAVG: 1560700 623.668 262.748 57.1427 269.293 464.233 161.194 52.8793 142.964 -1098.01 ENERGY: 1560700 6463.6082 12177.2526 5078.9920 242.5553 -113325.8074 1169.0526 2.3228 0.0000 35150.1054 -53041.9184 307.9634 -88192.0238 -52862.3470 308.8165 -12410.0767 72.9551 454997.7336 -1.1654 -3.3698 SMD 1560800 -21.559 -7.52142 -10.898 0 -0 46.4097 PRESSURE: 1560800 -11832.8 196.737 39.1527 196.737 -11561.3 84.57 34.6648 85.5494 -12882.5 GPRESSURE: 1560800 816.531 148.572 118.548 -35.6999 633.621 51.3073 73.0244 -46.5549 -684.483 PRESSAVG: 1560800 584.313 120.475 -54.4591 120.475 422.608 39.7419 -58.9461 39.1225 -965.241 GPRESSAVG: 1560800 583.872 119.019 -59.601 123.297 421.049 43.6796 -56.2065 39.2328 -966.944 ENERGY: 1560800 6261.6503 12223.3982 5072.6622 260.5956 -113455.2595 1324.2739 1.6235 0.0000 35218.9055 -53092.1504 308.5661 -88311.0559 -52909.5286 308.7955 -12092.1929 255.2230 454702.4592 13.8935 12.6592 SMD 1560900 -21.8853 -7.23065 -10.862 0 -0 43.8414 PRESSURE: 1560900 -11656.1 -123.304 30.7237 -123.304 -11678.5 -173.817 23.2637 -168.494 -13019.4 GPRESSURE: 1560900 636.254 -7.40128 51.3014 55.9836 644.261 -99.999 16.5143 -326.614 -999.861 PRESSAVG: 1560900 617.327 142.89 -14.2875 142.89 485.165 44.4186 -24.7962 45.8549 -1161.68 GPRESSAVG: 1560900 619.998 145.868 -14.0382 126.403 472.221 43.4767 -18.2455 48.6673 -1162.56 ENERGY: 1560900 6469.6888 12241.3088 4999.2436 239.6980 -113389.5527 1233.1232 1.7850 0.0000 35100.0259 -53104.6793 307.5246 -88204.7052 -52917.6163 309.1942 -12117.9984 93.5513 455852.1592 -19.7304 -23.4469 SMD 1561000 -21.8719 -6.97926 -10.1646 0 0 -4.68438 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1561000 -11283.9 -228.374 -71.3667 -228.374 -11583 39.6425 -70.6462 37.6232 -12975.8 GPRESSURE: 1561000 660.967 119.831 25.3602 183.699 519.61 -145.158 -65.6392 -107.961 -954.465 PRESSAVG: 1561000 674.329 105.346 10.363 105.346 387.354 -31.5201 4.97757 -31.8199 -978.794 GPRESSAVG: 1561000 666.085 106.359 14.3719 122.804 396.562 -35.4598 6.58677 -36.6388 -977.817 TIMING: 1561000 CPU: 36317.3, 0.0232652/step Wall: 36317.3, 0.0232652/step, 28.6873 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1561000 6470.3449 12109.5918 5051.1665 251.6922 -113317.1747 1278.3208 1.5709 0.0000 35115.5521 -53038.9356 307.6606 -88154.4878 -52848.1038 308.1709 -11947.5918 75.3705 456145.4795 27.6298 28.2769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1561000 WRITING COORDINATES TO DCD FILE AT STEP 1561000 WRITING COORDINATES TO RESTART FILE AT STEP 1561000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1561000 FINISHED WRITING RESTART VELOCITIES SMD 1561100 -22.1919 -7.20606 -9.53309 0 0 -48.6292 PRESSURE: 1561100 -11204.9 20.3168 -83.7656 20.3168 -11670.2 101.376 -73.1099 97.7194 -12682.1 GPRESSURE: 1561100 611.395 79.564 -134.701 90.5717 306.025 42.6158 6.03974 51.8183 -908.019 PRESSAVG: 1561100 655.316 126.346 19.6371 126.346 295.651 4.2251 23.7859 2.32824 -1006.54 GPRESSAVG: 1561100 660.231 116.56 19.1273 127.812 292.221 10.6218 14.7677 3.62036 -1003.07 ENERGY: 1561100 6402.4624 12130.3516 5028.9003 239.5126 -113186.6811 1040.4757 1.8274 0.0000 35359.5894 -52983.5617 309.7987 -88343.1510 -52803.3995 308.9042 -11852.3830 3.1336 455819.7926 -18.5231 -16.8739 SMD 1561200 -21.9845 -7.42525 -9.42266 0 0 -56.3712 PRESSURE: 1561200 -11474.3 125.012 338.305 125.012 -11462.3 -136.742 357.323 -147.504 -12313 GPRESSURE: 1561200 826.491 36.0025 215.768 88.4111 565.012 39.6472 306.385 15.3904 -770.579 PRESSAVG: 1561200 692.226 105.127 -12.7613 105.127 366.298 7.12576 1.694 -2.92233 -1052.6 GPRESSAVG: 1561200 701.302 105.031 -3.95833 96.0921 370.025 6.95125 1.47526 0.647964 -1055.73 ENERGY: 1561200 6441.0198 12199.8478 5038.5276 235.7023 -113259.1839 1052.0203 1.2994 0.0000 35160.9528 -53129.8138 308.0584 -88290.7667 -52946.1305 308.7972 -11749.8814 206.9745 455890.1634 1.9747 5.1979 SMD 1561300 -21.7107 -7.49493 -9.55304 0 0 -47.382 PRESSURE: 1561300 -12141.5 153.795 121.108 153.795 -12046.3 120.894 125.828 110.223 -12966.1 GPRESSURE: 1561300 129.249 117.031 130.507 10.9319 241.216 77.4105 131.378 20.944 -941.51 PRESSAVG: 1561300 603.449 124.212 112.598 124.212 361.162 -30.4025 119.908 -42.2107 -936.509 GPRESSAVG: 1561300 604.42 126.731 108.664 124.259 364.21 -30.597 118.294 -38.5608 -942.435 ENERGY: 1561300 6419.1598 12155.7176 5114.6889 266.7651 -113441.6376 1275.3517 0.8263 0.0000 35058.9374 -53150.1908 307.1646 -88209.1282 -52966.4405 308.8381 -12384.6134 -190.3481 455048.9603 9.3672 8.7317 SMD 1561400 -21.7758 -7.41178 -9.73071 0 0 -35.1067 PRESSURE: 1561400 -11708.7 -81.0861 193.946 -81.0861 -11479.2 -356.201 216.405 -364.477 -12980.6 GPRESSURE: 1561400 694.395 100.888 41.731 177.558 700.268 -294.363 244.625 -250.937 -750.743 PRESSAVG: 1561400 576.097 57.7308 101.188 57.7308 390.576 -13.37 115.769 -25.5996 -1002 GPRESSAVG: 1561400 567.893 57.204 88.6291 57.3205 392.042 -11.6574 119.761 -29.0398 -999.942 ENERGY: 1561400 6332.4251 12129.5580 5031.6375 278.8591 -113570.5668 1295.4085 1.2154 0.0000 35351.6305 -53149.8327 309.7290 -88501.4632 -52964.8482 309.2252 -12056.1715 214.6401 455166.2373 -11.7744 -13.3355 SMD 1561500 -21.6611 -7.56922 -9.90438 0 0 -23.1099 PRESSURE: 1561500 -12430.3 108.826 -131.381 108.826 -12377.3 -305.09 -105.473 -321.044 -13132.1 GPRESSURE: 1561500 4.4958 168.041 -41.4499 146.232 -144.703 -307.6 -83.7672 -63.5229 -1105.55 PRESSAVG: 1561500 657.358 22.2179 153.901 22.2179 330.872 -107.749 181.156 -119.624 -996.476 GPRESSAVG: 1561500 654.804 24.9221 161.008 22.9479 330.651 -103.043 180.421 -116.007 -992.211 ENERGY: 1561500 6337.3751 12173.3708 5094.7622 238.2414 -113282.0009 1250.8468 2.6287 0.0000 35071.6443 -53113.1316 307.2759 -88184.7759 -52917.4271 307.6778 -12646.5473 -415.2528 456248.3644 -2.7486 -2.2519 SMD 1561600 -21.6067 -7.4548 -9.99357 0 0 -16.9825 PRESSURE: 1561600 -11898.4 -173.227 88.6323 -173.227 -11619.7 175.154 100.734 167.418 -12619.7 GPRESSURE: 1561600 498.59 -34.8673 44.444 50.2149 415.33 135.563 168.403 213.201 -842.231 PRESSAVG: 1561600 576.438 -16.9646 48.4514 -16.9646 447.522 -209.023 65.018 -222.516 -1013.25 GPRESSAVG: 1561600 585.597 -22.5241 54.6853 -17.6655 435.421 -205.718 70.041 -226.187 -1017.52 ENERGY: 1561600 6293.6740 12127.2234 5029.8377 261.9477 -113384.0419 1225.7641 1.3138 0.0000 35283.0649 -53161.2163 309.1283 -88444.2812 -52971.8775 309.0694 -12045.9436 23.8965 456237.9451 3.5688 1.1666 SMD 1561700 -21.8253 -7.41628 -10.0798 0 0 -11.0593 PRESSURE: 1561700 -11955.4 132.991 392.692 132.991 -10863.9 -199.4 397.259 -191.741 -12192.8 GPRESSURE: 1561700 476.723 -2.18929 322 62.4168 1010.85 -166.956 224.908 -103.461 -450.571 PRESSAVG: 1561700 582.793 113.468 115.861 113.468 360.466 22.6509 122.639 22.9419 -926.601 GPRESSAVG: 1561700 577.065 121.286 106.908 115.474 373.21 20.5598 123.534 15.1565 -932.52 ENERGY: 1561700 6392.9782 12216.0122 5011.3574 245.8466 -113492.1407 1299.8223 1.3765 0.0000 35266.4911 -53058.2565 308.9831 -88324.7476 -52864.4800 309.1421 -11670.7255 345.6669 456285.3165 5.5527 5.9185 SMD 1561800 -21.7084 -7.30428 -9.85281 0 0 -26.9013 PRESSURE: 1561800 -11500.3 166.941 594.081 166.941 -11660 -376.896 600.003 -370.539 -12805.7 GPRESSURE: 1561800 416.21 45.2503 362.024 116.655 474.505 -301.906 402.984 -278.183 -878.988 PRESSAVG: 1561800 490.296 106.95 230.885 106.95 365.727 -118.441 239.654 -113.38 -887.74 GPRESSAVG: 1561800 491.474 109.61 230.186 113.942 371.231 -128.578 228.321 -107.454 -875.975 ENERGY: 1561800 6354.7200 12294.3485 5081.4943 254.1618 -113404.7395 1315.4361 1.4687 0.0000 35042.2105 -53060.8997 307.0181 -88103.1102 -52879.6110 309.5363 -11988.6356 3.9089 456364.5654 -10.5719 -4.4236 SMD 1561900 -21.4512 -7.57024 -9.90313 0 0 -23.475 PRESSURE: 1561900 -11297.5 225.835 24.2788 225.835 -11664 -450.255 20.3396 -449.737 -12708.3 GPRESSURE: 1561900 852.152 161.974 -24.702 148.407 608.259 -224.716 97.1932 -110.382 -745.41 PRESSAVG: 1561900 543.994 85.1457 116.369 85.1457 359.278 -97.3596 117.085 -96.4565 -931.191 GPRESSAVG: 1561900 547.043 84.6827 121.043 81.2371 361.569 -88.0237 123.657 -97.8067 -938.704 ENERGY: 1561900 6344.4802 12268.6028 5049.2874 232.7143 -113622.8865 1409.2840 1.1403 0.0000 35275.8437 -53041.5339 309.0650 -88317.3776 -52851.6136 309.4635 -11889.9484 238.3337 456310.6670 -9.3063 -10.0308 SMD 1562000 -21.7646 -7.35077 -10.1386 0 0 -7.18323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1562000 -12169 -73.8408 344.586 -73.8408 -12246 -479.838 342.379 -475.199 -12990.9 GPRESSURE: 1562000 97.6466 126.029 441.79 118.417 154.435 -201.018 396.461 -307.716 -1000.24 PRESSAVG: 1562000 506.142 63.7516 175.043 63.7516 373.695 -136.996 166.839 -137.166 -832.579 GPRESSAVG: 1562000 505.202 62.5432 182.607 54.4726 372.363 -143.078 165.309 -125.233 -830.454 TIMING: 1562000 CPU: 36340.6, 0.0233458/step Wall: 36340.6, 0.0233458/step, 28.7801 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1562000 6386.8191 12291.0517 5091.0171 252.6737 -113610.1097 1244.3979 1.2478 0.0000 35295.3508 -53047.5516 309.2359 -88342.9023 -52860.0684 309.6923 -12468.6403 -249.3864 457418.3931 15.7525 15.7037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1562000 WRITING COORDINATES TO DCD FILE AT STEP 1562000 WRITING COORDINATES TO RESTART FILE AT STEP 1562000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1562000 FINISHED WRITING RESTART VELOCITIES SMD 1562100 -21.9579 -7.02032 -10.2869 0 -0 3.0497 PRESSURE: 1562100 -11501.6 -310.689 -105.892 -310.689 -11558.8 -148.511 -111.883 -148.514 -12537.6 GPRESSURE: 1562100 876.136 -146.352 -114.85 -73.0455 632.881 -27.1894 38.3098 -274.452 -579.341 PRESSAVG: 1562100 561.669 67.7679 169.689 67.7679 332.826 -46.3024 168.098 -43.7658 -938.364 GPRESSAVG: 1562100 564.089 66.2103 165.611 83.9868 323.609 -49.4979 161.798 -53.9346 -934.998 ENERGY: 1562100 6297.1734 12317.4585 5039.1684 253.1390 -113481.1639 1406.9730 1.3971 0.0000 35120.5119 -53045.3425 307.7041 -88165.8545 -52862.5260 309.6483 -11865.9847 309.8915 456854.4540 -14.6227 -15.7665 SMD 1562200 -21.573 -7.28619 -10.406 0 -0 11.2539 PRESSURE: 1562200 -12105.8 194.167 145.953 194.167 -12332.8 -95.1275 132.791 -90.6896 -12636.2 GPRESSURE: 1562200 537.146 190.195 339.465 83.2474 130.862 -86.9246 394.956 -142.988 -614.051 PRESSAVG: 1562200 586.603 100.718 145.263 100.718 305.647 -35.7285 136.569 -36.5553 -906.262 GPRESSAVG: 1562200 592.428 105.468 138.235 85.605 310.029 -28.7368 138.585 -31.2316 -919.648 ENERGY: 1562200 6396.8999 12205.6441 5099.6079 243.8940 -113291.9876 1174.2234 1.4982 0.0000 35050.6619 -53119.5582 307.0921 -88170.2201 -52935.7531 308.6065 -12358.2639 17.9860 457543.2215 -4.6708 -5.7303 SMD 1562300 -21.2112 -7.68972 -10.1998 0 0 -3.14226 PRESSURE: 1562300 -12378.4 51.0249 350.966 51.0249 -12613.3 -77.1982 351.833 -69.4992 -13055.4 GPRESSURE: 1562300 292.973 228.828 282.518 64.355 -111.248 190.557 266.351 -81.3799 -1068.03 PRESSAVG: 1562300 573.52 88.8236 92.2188 88.8236 298.031 -39.8006 83.3169 -33.3972 -945.432 GPRESSAVG: 1562300 561.324 83.5635 92.0105 98.5324 291.003 -44.2479 85.464 -30.679 -937.995 ENERGY: 1562300 6296.3891 12237.4080 5077.0238 244.5658 -113512.0133 1306.2738 0.6399 0.0000 35162.1034 -53187.6095 308.0685 -88349.7129 -52994.1568 309.1594 -12682.3650 -295.4358 457816.3408 -24.6269 -28.5559 SMD 1562400 -21.2403 -7.66982 -10.1889 0 0 -3.97009 PRESSURE: 1562400 -11870.5 18.1724 -79.9815 18.1724 -11933.5 -81.1982 -66.526 -75.5626 -12927.9 GPRESSURE: 1562400 662.806 78.2684 46.3782 -8.01745 233.89 38.0067 12.8278 43.3228 -1073.46 PRESSAVG: 1562400 719.854 139.561 84.551 139.561 294.216 -33.9517 91.3794 -28.4573 -878.735 GPRESSAVG: 1562400 717.005 129.241 93.8565 137.35 289.196 -36.101 89.7455 -30.9777 -879.403 ENERGY: 1562400 6298.1601 12243.8069 5061.4139 247.5505 -113380.6899 1208.8311 1.3628 0.0000 35123.3999 -53196.1647 307.7294 -88319.5646 -53011.7584 308.8576 -12243.9819 -58.9203 456701.8365 45.1114 42.2661 SMD 1562500 -21.739 -7.48501 -10.4872 0 -0 16.6905 PRESSURE: 1562500 -11902.4 172.347 121.352 172.347 -12057.5 6.20099 118.031 6.86942 -12639.7 GPRESSURE: 1562500 479.505 137.643 139.207 84.0943 -24.2911 -10.7198 148.492 -135.341 -847.962 PRESSAVG: 1562500 493.146 156.93 181.272 156.93 277.945 54.7804 185.789 61.1234 -771.834 GPRESSAVG: 1562500 499.225 166.076 173.49 158.902 281.14 55.6146 191.41 57.6953 -770.202 ENERGY: 1562500 6382.1281 12154.3229 5036.4160 239.5807 -113279.9752 1093.9279 1.6815 0.0000 35212.5530 -53159.3650 308.5105 -88371.9180 -52976.8676 309.1206 -12199.8608 -130.9160 456994.2774 -0.2477 3.3877 SMD 1562600 -22.0051 -7.02409 -10.6546 0 -0 28.2489 PRESSURE: 1562600 -10799.3 269.501 -24.1147 269.501 -11077.2 -53.0393 -31.9862 -46.6895 -11786.9 GPRESSURE: 1562600 1438.75 239.539 -58.9301 52.1234 1009.87 55.8024 195.444 -54.4495 -41.5374 PRESSAVG: 1562600 561.789 93.8152 31.9451 93.8152 215.619 -64.6961 25.6015 -61.3849 -833.642 GPRESSAVG: 1562600 559.46 96.2779 34.0141 82.1959 219.463 -59.3106 23.2329 -59.0647 -831.193 ENERGY: 1562600 6361.4948 12172.1670 5044.8393 248.0410 -113720.1149 1535.3078 2.2706 0.0000 35253.1836 -53102.8108 308.8665 -88355.9945 -52925.4131 308.7543 -11221.1257 802.3602 455873.3775 -18.7445 -17.4232 SMD 1562700 -21.9646 -7.26683 -10.3117 0 -0 4.35564 PRESSURE: 1562700 -12819.5 409.082 111.72 409.082 -12278.6 -84.9933 112.663 -81.2811 -13419.4 GPRESSURE: 1562700 -248.098 250.915 71.1756 406.211 -317.547 -85.011 184.594 -135.533 -1654.28 PRESSAVG: 1562700 632.575 166.266 100.516 166.266 280.578 -0.225891 95.9917 5.36096 -864.899 GPRESSAVG: 1562700 632.625 167.903 98.5294 172.14 282.132 -12.8025 80.6737 3.37301 -868.027 ENERGY: 1562700 6344.3034 12197.6790 5094.8224 253.3178 -113115.3699 760.4024 1.0641 0.0000 35359.7929 -53103.9880 309.8005 -88463.7808 -52915.7571 309.2930 -12839.1688 -739.9761 457578.3059 16.0844 15.5764 SMD 1562800 -21.7878 -7.28377 -9.78688 0 0 -32.1771 PRESSURE: 1562800 -11403.3 380.398 -12.4774 380.398 -11794 -141.875 -17.2561 -134.961 -12846.6 GPRESSURE: 1562800 976.862 347.204 165.859 142.315 494.483 30.5741 68.4496 -169.108 -946.134 PRESSAVG: 1562800 632.625 212.838 181.308 212.838 309.215 -86.9997 178.309 -82.1102 -921.211 GPRESSAVG: 1562800 638.526 209.616 180.875 211.301 312.622 -78.1678 182.2 -82.1663 -924.943 ENERGY: 1562800 6425.8502 12291.3427 5107.4193 253.6537 -113979.2328 1518.3451 2.0367 0.0000 35365.5565 -53015.0285 309.8510 -88380.5850 -52828.9544 309.4439 -12014.6212 175.0703 455159.0901 6.8766 8.7350 SMD 1562900 -21.8659 -7.60862 -9.72399 0 0 -36.6163 PRESSURE: 1562900 -11427.2 47.078 296.526 47.078 -11607.6 -143.345 287.955 -141.925 -12644 GPRESSURE: 1562900 960.725 -10.1105 276.264 68.0604 585.357 -54.7404 163.334 -177.564 -538.588 PRESSAVG: 1562900 645.874 155.033 45.6993 155.033 363.629 -57.6745 38.3234 -56.0716 -1014.57 GPRESSAVG: 1562900 642.127 151.105 51.4353 155.191 360.851 -61.498 52.0565 -47.2608 -1005.67 ENERGY: 1562900 6447.1896 12346.3198 5084.6732 252.9316 -113644.2729 1307.6094 2.7420 0.0000 35203.9110 -52998.8963 308.4348 -88202.8073 -52815.8523 309.6573 -11892.9068 335.8311 455602.6385 -1.6892 -0.8991 SMD 1563000 -21.8542 -7.34336 -9.66149 0 0 -41.0277 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1563000 -11945.8 -379.48 519.857 -379.48 -12047.1 -51.0593 510.296 -50.4677 -13046.6 GPRESSURE: 1563000 732.677 -227.573 310.932 -159.624 354.746 -145.327 177.246 64.7857 -840.296 PRESSAVG: 1563000 665.838 -90.1196 -28.897 -90.1196 263.915 -97.1787 -38.3661 -99.2311 -966.012 GPRESSAVG: 1563000 673.205 -84.1235 -38.5154 -72.747 266.821 -83.0639 -34.5406 -108.387 -971.977 TIMING: 1563000 CPU: 36363.9, 0.0232625/step Wall: 36363.9, 0.0232625/step, 28.6711 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1563000 6403.2673 12257.0556 5094.4349 243.3311 -113780.3149 1510.2580 3.1229 0.0000 35290.2182 -52978.6269 309.1909 -88268.8451 -52798.0177 309.8247 -12346.4866 82.3756 454725.6964 -12.0863 -10.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1563000 WRITING COORDINATES TO DCD FILE AT STEP 1563000 WRITING COORDINATES TO RESTART FILE AT STEP 1563000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1563000 FINISHED WRITING RESTART VELOCITIES SMD 1563100 -21.8461 -7.29558 -9.92737 0 0 -22.6244 PRESSURE: 1563100 -11536.5 181.725 429.146 181.725 -11646 174.817 425.43 171.681 -12686 GPRESSURE: 1563100 807.639 336.383 192.21 173.031 482.181 314.916 163.851 111.715 -670.019 PRESSAVG: 1563100 662.557 39.885 31.068 39.885 310.359 76.7352 25.6496 74.7954 -934.363 GPRESSAVG: 1563100 653.005 41.9218 37.463 27.8507 303.586 67.2381 17.0201 77.857 -930.983 ENERGY: 1563100 6352.2801 12363.9600 5076.9354 244.9590 -113320.2988 1089.7613 2.5936 0.0000 35168.9661 -53020.8431 308.1286 -88189.8093 -52841.5907 310.1922 -11956.1766 206.6003 455179.2827 12.8510 8.5358 SMD 1563200 -21.4476 -7.3671 -9.95703 0 0 -20.6331 PRESSURE: 1563200 -12146.2 -117.815 265.24 -117.815 -12330.4 203.497 268.923 193.474 -13287.9 GPRESSURE: 1563200 101.749 -111.403 94.5499 -48.6797 -63.6832 278.026 137.355 76.9768 -1432.37 PRESSAVG: 1563200 671.354 14.8496 43.5087 14.8496 246.582 126.801 43.4106 121.076 -899.646 GPRESSAVG: 1563200 667.498 15.4709 38.1936 13.4728 250.593 126.688 49.1899 111.746 -906.831 ENERGY: 1563200 6418.2746 12298.7189 5120.2646 244.9614 -113376.8213 1080.9907 1.9309 0.0000 35159.7529 -53051.9274 308.0479 -88211.6803 -52869.9951 308.8512 -12588.1401 -464.7669 455436.8567 6.0964 3.7533 SMD 1563300 -21.3262 -7.64553 -10.038 0 0 -15.0754 PRESSURE: 1563300 -11434.9 96.2607 453.808 96.2607 -11555.3 36.9444 461.991 23.8788 -12527.2 GPRESSURE: 1563300 849.412 305.436 305.042 374.301 733.538 23.8228 279.744 116.245 -398.856 PRESSAVG: 1563300 734.818 38.2688 181.632 38.2688 212.531 -7.36964 191.816 -18.5152 -942.332 GPRESSAVG: 1563300 738.768 35.6195 188.921 46.1784 210.902 -9.062 195.817 -15.6901 -927.672 ENERGY: 1563300 6374.1228 12218.0195 5036.4246 253.9115 -113575.0062 1234.4751 2.1997 0.0000 35425.5025 -53030.3506 310.3762 -88455.8530 -52840.7616 308.8301 -11839.1138 394.6980 454457.9419 1.6722 7.3327 SMD 1563400 -22.0096 -7.20063 -10.2047 0 0 -3.56648 PRESSURE: 1563400 -11138.3 -91.0521 306.989 -91.0521 -11875.3 442.336 303.5 439.494 -12831.7 GPRESSURE: 1563400 830.781 11.8982 293.45 28.5259 403.636 267.35 244.727 261.661 -805.143 PRESSAVG: 1563400 622.212 13.4294 129.039 13.4294 347.986 161.544 131.988 152.39 -919.373 GPRESSAVG: 1563400 630.444 18.0752 129.369 10.7439 353.207 159.93 131.556 155.905 -923.441 ENERGY: 1563400 6406.2084 12273.6768 5091.1666 263.2853 -113321.1588 1077.3678 1.8083 0.0000 35136.0421 -53071.6036 307.8401 -88207.6457 -52884.7225 309.1526 -11948.4479 143.0916 455259.5785 16.9417 20.0697 SMD 1563500 -22.0072 -7.21444 -10.2572 0 -0 0.0170394 PRESSURE: 1563500 -11696.2 198.665 11.1061 198.665 -12582 483.928 12.4661 482.452 -13923.6 GPRESSURE: 1563500 466.413 329.884 196.124 296.516 -62.2493 232.588 -67.0443 253.694 -1751.11 PRESSAVG: 1563500 667.688 51.46 197.614 51.46 174.767 91.4576 192.854 92.3792 -916.166 GPRESSAVG: 1563500 659.31 46.1689 196.255 53.5491 173.742 85.2493 184.865 100.704 -923.146 ENERGY: 1563500 6431.9801 12315.2836 5043.0231 254.9998 -113439.4653 1198.3448 1.6761 0.0000 35109.4394 -53084.7184 307.6071 -88194.1578 -52894.4471 308.7973 -12733.9370 -448.9831 456374.5846 -24.5704 -30.0313 SMD 1563600 -21.7153 -7.79555 -10.6265 0 -0 25.6029 PRESSURE: 1563600 -11474.6 -85.9648 365.491 -85.9648 -11949.5 207.263 357.737 202.711 -12967.4 GPRESSURE: 1563600 867.692 2.13547 276.498 -114.656 581.117 -57.394 291.827 -90.0458 -901.591 PRESSAVG: 1563600 622.962 129.728 82.3111 129.728 286.44 48.878 82.3212 46.1919 -928.507 GPRESSAVG: 1563600 625.623 130.255 78.1185 123.713 286.042 52.7913 80.2158 37.2823 -918.974 ENERGY: 1563600 6354.3007 12286.2002 5074.0111 257.3641 -113571.5388 1230.8655 1.1397 0.0000 35284.7698 -53082.8877 309.1432 -88367.6576 -52896.5035 308.8750 -12130.4866 182.4062 455849.4519 -6.3684 -2.4359 SMD 1563700 -20.9674 -7.21152 -10.8075 0 -0 38.1125 PRESSURE: 1563700 -11497.7 106.042 349.561 106.042 -11911.6 542.314 340.241 532.903 -13539.2 GPRESSURE: 1563700 569.434 -62.6286 355.431 2.33139 145.246 292.441 362.029 186.863 -1605.59 PRESSAVG: 1563700 659.542 33.9468 108.269 33.9468 233.426 115.531 100.05 110.644 -921.582 GPRESSAVG: 1563700 667.305 24.6396 106.957 33.1507 233.591 125.597 101.287 111.712 -928.522 ENERGY: 1563700 6354.4416 12371.9532 5089.9071 260.0188 -113369.2130 1187.8439 1.8517 0.0000 35013.2066 -53089.9901 306.7639 -88103.1967 -52901.3717 308.9328 -12316.1952 -296.9709 455164.4524 -9.5384 -9.2087 SMD 1563800 -20.9638 -7.6259 -10.0872 0 0 -12.0045 PRESSURE: 1563800 -11661.5 246.357 147.168 246.357 -11362.3 121.022 135.85 112.726 -12671.6 GPRESSURE: 1563800 824.603 81.448 332.649 204.495 809.947 119.832 99.8238 125.766 -620.904 PRESSAVG: 1563800 623.74 53.1857 65.506 53.1857 387.805 74.6937 53.9182 67.5063 -1046.98 GPRESSAVG: 1563800 624.997 55.2683 74.2668 63.3296 378.327 77.4592 64.9222 58.135 -1052.05 ENERGY: 1563800 6368.7661 12211.8322 5158.8537 248.3069 -113514.6282 1231.6999 1.6517 0.0000 35240.4986 -53053.0190 308.7553 -88293.5176 -52866.7670 308.9987 -11898.4767 337.8821 454858.0256 -11.8132 -16.2408 SMD 1563900 -21.0093 -7.71116 -9.38686 0 0 -60.7342 PRESSURE: 1563900 -11927.1 210.577 309.146 210.577 -11414.4 110.376 302.974 105.067 -13096.5 GPRESSURE: 1563900 344.034 65.7612 193.324 -41.4527 646.902 86.5943 203.392 136.631 -1123.38 PRESSAVG: 1563900 572.662 159.318 58.5184 159.318 490.957 42.9766 50.0443 35.9329 -1032.05 GPRESSAVG: 1563900 570.79 171.565 59.0247 153.861 495.495 31.894 45.8671 52.667 -1030.72 ENERGY: 1563900 6399.4270 12337.2875 5096.1860 242.8954 -113232.2236 1120.2873 1.7379 0.0000 35037.5140 -52996.8885 306.9769 -88034.4025 -52808.8677 309.1917 -12145.9884 -44.1478 457067.1982 10.5245 11.8551 SMD 1564000 -21.0439 -7.66821 -9.43371 0 0 -57.549 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1564000 -11944.4 250.985 208.15 250.985 -11590.2 300.699 215.298 288.238 -12939.3 GPRESSURE: 1564000 583.969 56.7574 17.955 -94.4023 446.933 239.459 89.7489 117.784 -1009.15 PRESSAVG: 1564000 595.303 41.1334 149.518 41.1334 386.893 110.734 150.654 102.808 -1030.36 GPRESSAVG: 1564000 595.881 26.0852 145.118 46.1692 387.594 123.088 137.317 93.2272 -1021.82 TIMING: 1564000 CPU: 36387.1, 0.0231969/step Wall: 36387.1, 0.023197/step, 28.5838 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1564000 6496.7303 12203.0121 5131.1044 242.7125 -113578.0918 1220.2772 1.9007 0.0000 35360.1282 -52922.2264 309.8035 -88282.3546 -52739.4006 309.2988 -12157.9502 7.2500 455886.9200 -16.0558 -12.7829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1564000 WRITING COORDINATES TO DCD FILE AT STEP 1564000 WRITING COORDINATES TO RESTART FILE AT STEP 1564000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1564000 FINISHED WRITING RESTART VELOCITIES SMD 1564100 -21.1592 -7.61781 -9.90457 0 0 -24.9033 PRESSURE: 1564100 -11635.1 362.913 100.177 362.913 -11656.5 -110.831 104.66 -124.058 -13110.7 GPRESSURE: 1564100 755.701 265.425 129.623 322.402 415.426 -121.994 242.773 -45.5902 -1012.71 PRESSAVG: 1564100 710.333 120.148 46.5041 120.148 446.299 183.123 56.3303 170.871 -1097.28 GPRESSAVG: 1564100 707.761 122.496 53.1251 115.442 451.163 178.472 53.8462 166.817 -1100.64 ENERGY: 1564100 6321.3640 12229.9888 5082.8341 253.5994 -113233.9348 1130.6592 2.3328 0.0000 35202.9526 -53010.2041 308.4264 -88213.1567 -52814.3373 309.5024 -12134.1192 52.8041 455894.3773 19.7825 19.4295 SMD 1564200 -21.7498 -7.39116 -10.5159 0 -0 17.5002 PRESSURE: 1564200 -11518.5 -246.58 360.7 -246.58 -11460.1 179.441 367.706 174.042 -13288.2 GPRESSURE: 1564200 887.54 64.3277 275.47 -171.317 571.163 106.446 307.563 -70.9239 -1051.93 PRESSAVG: 1564200 623.725 39.812 84.6694 39.812 381.986 65.9287 90.4141 57.3717 -1102.79 GPRESSAVG: 1564200 623.622 48.5353 68.8001 47.6777 375.817 66.211 103.379 59.3772 -1096.66 ENERGY: 1564200 6417.1573 12163.2493 5111.1739 239.5153 -113778.7053 1475.9476 2.2558 0.0000 35375.5523 -52993.8539 309.9386 -88369.4062 -52804.3246 310.1243 -12088.9243 135.5908 455402.1421 -32.3590 -32.4082 LDB: ============= START OF LOAD BALANCING ============== 36436.1 LDB: ============== END OF LOAD BALANCING =============== 36436.1 SMD 1564300 -22.035 -7.12957 -10.8291 0 -0 39.1945 PRESSURE: 1564300 -12166.9 -161.405 165.263 -161.405 -12283.2 96.6846 163.87 95.8332 -12990.1 GPRESSURE: 1564300 174.522 -178.068 6.06387 -101.293 91.0751 82.305 126.759 -40.5423 -1263.16 PRESSAVG: 1564300 629.319 49.0806 71.3706 49.0806 399.447 92.5862 74.6655 88.4756 -957.892 GPRESSAVG: 1564300 623.247 48.8148 78.5177 36.4632 401.753 99.2436 67.2787 86.4652 -971.284 ENERGY: 1564300 6515.2473 12273.9381 5083.6380 239.0842 -113502.4236 1138.0375 1.2570 0.0000 35212.6621 -53038.5595 308.5114 -88251.2216 -52857.5989 309.9453 -12480.0599 -332.5204 456248.8196 23.6246 17.9054 LDB: ============= START OF LOAD BALANCING ============== 36438.4 LDB: TIME 36438.4 LOAD: AVG 1.54157 MAX 1.59692 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2571 LDB: TIME 36438.4 LOAD: AVG 1.54157 MAX 1.59692 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2571 LDB: ============== END OF LOAD BALANCING =============== 36438.4 SMD 1564400 -21.9232 -7.28789 -10.9288 0 -0 46.0517 PRESSURE: 1564400 -11308 122.591 447.57 122.591 -12208.4 62.2347 440.409 62.4628 -13425.3 GPRESSURE: 1564400 616.426 155.979 277.075 231.851 115.836 114.413 199.626 67.6173 -1441.98 PRESSAVG: 1564400 622.087 175.115 -31.3387 175.115 425.243 212.014 -37.1685 210.794 -1064.93 GPRESSAVG: 1564400 623.567 160.477 -29.0746 183.576 430.517 208.287 -36.3992 220.341 -1055.91 ENERGY: 1564400 6341.7605 12284.7024 5198.6748 234.3253 -113515.1842 1225.1091 2.4490 0.0000 35076.4459 -53151.7172 307.3180 -88228.1631 -52962.5500 309.0486 -12313.9163 -236.5731 456747.5871 -5.8677 -0.6074 SMD 1564500 -22.2193 -7.04933 -10.8987 0 -0 43.8926 PRESSURE: 1564500 -11273.9 -351.505 -108.592 -351.505 -11526.2 -32.2778 -121.715 -34.422 -13320.1 GPRESSURE: 1564500 828.128 -229.189 -169.23 -165.769 607.291 41.0744 -38.1236 142.875 -1204.75 PRESSAVG: 1564500 708.358 63.8558 21.1064 63.8558 291.949 -37.1717 12.1271 -35.3403 -1002.72 GPRESSAVG: 1564500 713.091 80.8216 20.2068 72.8933 288.696 -39.8815 19.5074 -49.2702 -1002.86 ENERGY: 1564500 6351.2440 12167.0450 5090.2112 255.4537 -113861.2572 1417.6846 4.5281 0.0000 35391.0657 -53184.0247 310.0745 -88575.0904 -52992.5083 308.7462 -12040.0668 76.8905 456027.5334 -0.8057 -0.3573 SMD 1564600 -21.8895 -7.25707 -10.8401 0 -0 39.7463 PRESSURE: 1564600 -11876.5 366.944 -139.569 366.944 -11841.5 -256.257 -148.663 -264.59 -12651.9 GPRESSURE: 1564600 584.702 480.455 -101.732 404.974 491.028 -253.001 -104.309 -84.8778 -641.226 PRESSAVG: 1564600 610.971 82.4763 34.9368 82.4763 497.89 18.6749 25.3408 13.0418 -1014.95 GPRESSAVG: 1564600 606.278 82.6676 37.7998 71.5352 505.654 15.3973 28.6517 22.3877 -1019.24 ENERGY: 1564600 6295.9701 12096.9734 5120.8452 249.7560 -113530.9003 1280.1805 3.2463 0.0000 35233.5272 -53250.4015 308.6943 -88483.9288 -53064.4695 308.0312 -12123.3211 144.8347 456170.3671 31.3046 30.8967 SMD 1564700 -21.5313 -7.15885 -10.5117 0 -0 16.8594 PRESSURE: 1564700 -11553.2 -58.8461 98.367 -58.8461 -11942.6 -14.3162 83.4226 -21.2885 -12983.8 GPRESSURE: 1564700 664.936 205.171 -93.0944 27.2026 348.567 40.3804 -101.68 -0.123785 -1094.01 PRESSAVG: 1564700 700.955 151.301 107.305 151.301 330.936 -46.6773 93.8795 -54.2137 -990.934 GPRESSAVG: 1564700 703.824 144.053 109.395 148.754 325.559 -47.4117 89.4003 -53.9425 -990.787 ENERGY: 1564700 6317.6304 12360.1599 5037.8401 240.4721 -113727.1506 1363.8301 4.1688 0.0000 35190.0280 -53213.0212 308.3131 -88403.0492 -53029.5242 308.7918 -12159.8575 -26.8369 455427.8843 13.6523 12.8652 SMD 1564800 -21.3907 -7.23361 -10.4634 0 -0 13.4349 PRESSURE: 1564800 -11603.4 -273.224 367.712 -273.224 -11857.7 169.258 358.19 166.264 -12665.8 GPRESSURE: 1564800 863.235 -6.22235 172.543 -191.608 539.362 223.615 0.81924 280.945 -678.26 PRESSAVG: 1564800 626.206 55.3877 86.2082 55.3877 361.49 42.8867 73.5841 38.3687 -1028.24 GPRESSAVG: 1564800 628.039 60.3098 81.3651 57.5089 357.603 57.9375 73.158 36.725 -1025.91 ENERGY: 1564800 6352.3330 12311.0460 5067.4147 250.7071 -113592.5739 1318.4646 3.0111 0.0000 35059.0986 -53230.4989 307.1660 -88289.5974 -53053.9840 308.1396 -12042.2814 241.4455 455055.7150 -13.5144 -13.4239 SMD 1564900 -21.1737 -7.64935 -10.4654 0 -0 13.5075 PRESSURE: 1564900 -12405.7 200.673 158.441 200.673 -12271.1 200.685 147.538 203.853 -13270.2 GPRESSURE: 1564900 291.508 152.013 128.231 186.784 188.789 22.2587 -40.349 -42.8604 -1217.19 PRESSAVG: 1564900 684.744 105.468 202.131 105.468 379.653 -8.22495 191.829 -9.21569 -1025.3 GPRESSAVG: 1564900 679.882 104.141 201.562 92.8517 384.373 -21.8971 193.515 -6.0686 -1026.79 ENERGY: 1564900 6420.6350 12222.6861 5044.4696 248.7305 -113476.8637 1198.7770 2.3930 0.0000 35032.0433 -53307.1293 306.9290 -88339.1726 -53121.8461 307.9689 -12648.9750 -245.6316 455914.2694 13.0306 12.4891 SMD 1565000 -21.4344 -7.4909 -10.4823 0 -0 14.6096 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1565000 -11525.8 208.056 216.39 208.056 -11740.4 453.165 207.682 452.868 -12611.6 GPRESSURE: 1565000 1143.66 159.989 123.145 105.794 377.543 216.118 121.485 142.802 -588.292 PRESSAVG: 1565000 696.87 -23.2696 56.066 -23.2696 323.345 51.8535 45.6563 53.5639 -978.417 GPRESSAVG: 1565000 700.048 -14.3493 52.8403 -21.6784 323.249 53.8838 47.537 53.0593 -981.16 TIMING: 1565000 CPU: 36410.3, 0.0232766/step Wall: 36410.3, 0.0232766/step, 28.6755 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1565000 6302.7615 12232.7090 5132.1773 239.5191 -113636.1486 1353.8564 1.5776 0.0000 35080.4858 -53293.0620 307.3534 -88373.5478 -53111.8475 307.7284 -11959.2658 310.9694 455382.0682 13.9329 14.0454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1565000 WRITING COORDINATES TO DCD FILE AT STEP 1565000 WRITING COORDINATES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART VELOCITIES SMD 1565100 -21.3982 -7.68227 -10.5562 0 -0 19.6796 PRESSURE: 1565100 -11760.9 558.418 -201.402 558.418 -12470.4 -343.78 -214.712 -349.547 -13292 GPRESSURE: 1565100 452.458 173.155 -16.0597 179.242 -235.61 -170.478 -152.179 -196.4 -1189.93 PRESSAVG: 1565100 747.138 13.7714 84.129 13.7714 368.513 -55.6292 71.0265 -55.4779 -1142.52 GPRESSAVG: 1565100 741.765 10.9182 92.4406 16.8904 357.827 -58.3577 68.4613 -50.7055 -1136.6 ENERGY: 1565100 6388.1815 12094.8386 5087.1191 247.6001 -113513.0566 1135.0588 1.2548 0.0000 35207.3613 -53351.6424 308.4650 -88559.0036 -53166.2321 308.1036 -12507.7477 -324.3590 455306.9738 -8.9576 -12.3371 SMD 1565200 -21.2106 -7.76975 -10.3052 0 -0 2.16711 PRESSURE: 1565200 -11943.4 8.05647 15.0889 8.05647 -12181.1 -131.116 4.94516 -142.519 -13071.3 GPRESSURE: 1565200 556.514 38.2683 16.3713 35.1989 89.0381 210.831 -22.4295 93.3292 -1164.56 PRESSAVG: 1565200 680.04 2.26429 149.991 2.26429 342.612 -10.8552 138.079 -20.4205 -1014.34 GPRESSAVG: 1565200 683.877 12.0299 150.512 4.09281 344.011 1.53203 134.934 -18.815 -1016.5 ENERGY: 1565200 6345.1280 12249.9185 5030.9357 268.8274 -113291.6342 983.0342 1.4920 0.0000 35153.4225 -53258.8758 307.9924 -88412.2983 -53070.2507 308.3216 -12398.5853 -173.0018 455525.8120 2.7693 3.7949 SMD 1565300 -21.4243 -8.02931 -10.2773 0 -0 0.161707 PRESSURE: 1565300 -11436.5 -80.0873 320.219 -80.0873 -11793.3 -301.413 316.995 -303.305 -12833 GPRESSURE: 1565300 959.091 183.478 247.539 62.9269 532.282 -249.369 362.738 -308.057 -1180.42 PRESSAVG: 1565300 736.326 44.6178 167.814 44.6178 209.719 20.8181 164.306 11.4474 -964.898 GPRESSAVG: 1565300 730.137 39.9209 158.932 53.801 213.653 16.2535 155.487 3.98127 -968.849 ENERGY: 1565300 6443.3324 12109.6418 5026.0650 258.7566 -113313.8181 1224.0305 0.7509 0.0000 35129.1653 -53122.0754 307.7799 -88251.2407 -52939.7093 308.3155 -12020.9060 103.6517 455651.2984 -6.2844 -8.3531 SMD 1565400 -21.4402 -7.88029 -10.1512 0 0 -8.67207 PRESSURE: 1565400 -11605.9 377.088 301.501 377.088 -11855.3 34.1947 298.114 31.7254 -13090.4 GPRESSURE: 1565400 585.391 246.342 415.151 240.155 293.636 143.876 287.147 -64.0052 -1271.28 PRESSAVG: 1565400 729.788 139.87 167.627 139.87 120.648 43.07 162.38 43.2166 -900.576 GPRESSAVG: 1565400 734.149 129.192 172.264 133.328 116.595 35.9613 173.815 34.5909 -894.04 ENERGY: 1565400 6345.1667 12376.0291 5002.6903 243.5489 -113503.3349 1256.4547 1.2408 0.0000 35216.5589 -53061.6456 308.5456 -88278.2045 -52877.5638 308.6230 -12183.8635 -130.7518 455155.3397 -16.7135 -14.4319 SMD 1565500 -21.0692 -7.90112 -10.4006 0 -0 8.58526 PRESSURE: 1565500 -11098.3 245.575 513.287 245.575 -12328.3 -299.988 506.801 -308.14 -13501.7 GPRESSURE: 1565500 928.877 126.347 392.108 -3.14223 -103.732 -87.0302 273.251 -137.848 -1339.79 PRESSAVG: 1565500 780.614 93.7394 116.373 93.7394 243.566 -124.663 110.63 -131.682 -1019.82 GPRESSAVG: 1565500 776.647 91.8012 116.573 95.5137 249.528 -121.543 106.88 -135.437 -1017.46 ENERGY: 1565500 6341.1135 12233.0508 5027.9380 256.1715 -113332.8034 1114.6021 1.1424 0.0000 35247.4538 -53111.3312 308.8163 -88358.7850 -52921.5054 309.0147 -12309.4184 -171.5499 455736.3103 1.4540 2.9064 SMD 1565600 -21.2324 -7.49822 -10.4161 0 -0 9.59701 PRESSURE: 1565600 -11298.8 117.319 -99.3557 117.319 -11529.7 -78.4482 -107.033 -80.3219 -13672.7 GPRESSURE: 1565600 718.19 133.985 -404.647 -152.168 347.695 -54.6583 -246.259 -83.3744 -1487.44 PRESSAVG: 1565600 740.064 130.269 47.4596 130.269 227.473 -56.0186 39.8977 -60.1172 -1015.56 GPRESSAVG: 1565600 735.049 128.503 39.3129 126.187 223.923 -59.0666 33.1309 -50.1994 -1013.44 ENERGY: 1565600 6406.2193 12262.9018 5071.3093 244.8447 -113430.5587 1181.7523 1.7336 0.0000 35181.9868 -53079.8107 308.2427 -88261.7976 -52894.4201 309.2294 -12167.0595 -140.5190 454799.3057 -16.0077 -18.1554 SMD 1565700 -21.652 -7.13994 -10.2187 0 0 -4.18811 PRESSURE: 1565700 -11324.1 -119.63 369.849 -119.63 -11686.6 -316.842 373.601 -315.314 -13348.8 GPRESSURE: 1565700 515.586 -193.874 206.132 -65.5243 417.564 -268.69 189.635 -247.827 -1058.2 PRESSAVG: 1565700 754.453 43.715 50.352 43.715 202.518 2.08497 47.1651 3.34492 -978.492 GPRESSAVG: 1565700 762.123 60.2091 60.9826 44.4959 201.037 -1.68781 52.2452 -4.20288 -985.781 ENERGY: 1565700 6369.1182 12324.1145 5068.6168 230.3198 -113294.2725 993.7435 0.8826 0.0000 35235.2518 -53072.2253 308.7094 -88307.4770 -52882.8820 309.0528 -12119.8323 -41.6820 455159.0540 -7.1736 -7.5404 SMD 1565800 -21.7534 -7.16974 -9.93239 0 0 -24.1514 PRESSURE: 1565800 -11281.7 -218.181 108.898 -218.181 -12172.3 252.195 113.575 247.87 -13434.5 GPRESSURE: 1565800 815.422 -54.495 24.7837 88.0509 114.318 130.098 -6.04267 62.3827 -1073.64 PRESSAVG: 1565800 815.23 52.4032 62.463 52.4032 197.797 -39.0983 69.5075 -39.9879 -1069.18 GPRESSAVG: 1565800 820.108 46.2919 68.8602 61.5305 196.785 -35.512 67.7022 -35.2784 -1063.59 ENERGY: 1565800 6403.4015 12076.1144 5040.0586 237.9897 -113382.5069 1270.1312 0.6553 0.0000 35254.5068 -53099.6495 308.8781 -88354.1563 -52915.5176 308.8982 -12296.1333 -47.9654 454761.0770 -18.7162 -15.5674 SMD 1565900 -21.7628 -7.09914 -9.89489 0 0 -26.8267 PRESSURE: 1565900 -11136.8 -235.47 73.9047 -235.47 -11715.1 203.376 81.0087 205.438 -13460.9 GPRESSURE: 1565900 921.362 2.13371 40.388 -196.734 495.515 36.205 -5.49005 -7.96655 -1098.03 PRESSAVG: 1565900 887.724 88.3094 -6.72309 88.3094 256.568 -27.4007 -2.47878 -32.7463 -1134.71 GPRESSAVG: 1565900 880.991 86.5712 -23.0712 73.5746 261.041 -24.4596 10.7651 -29.7574 -1135.14 ENERGY: 1565900 6362.9589 12241.2101 5090.2837 253.7216 -113719.0516 1507.5831 0.7186 0.0000 35030.6770 -53231.8985 306.9170 -88262.5755 -53048.0505 308.4685 -12104.2505 106.2838 455149.2436 3.1942 2.2957 SMD 1566000 -21.7245 -7.46828 -10.3836 0 -0 7.05837 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1566000 -10755.2 34.4703 -125.306 34.4703 -11643.2 91.4115 -130.755 99.0061 -12823.7 GPRESSURE: 1566000 1348.61 -3.12695 -94.9757 81.6508 843.939 90.3234 -47.6583 37.9512 -582.062 PRESSAVG: 1566000 846.898 55.1929 48.8861 55.1929 259.821 -44.8505 52.0907 -40.0184 -1052.5 GPRESSAVG: 1566000 844.66 48.4043 57.3924 71.3128 266.184 -49.6041 47.9927 -41.5246 -1058.68 TIMING: 1566000 CPU: 36433.6, 0.0232923/step Wall: 36433.6, 0.0232923/step, 28.6883 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1566000 6279.4591 12096.6121 5075.8540 248.0836 -113558.2753 1431.1317 1.5972 0.0000 35233.3247 -53192.2130 308.6925 -88425.5378 -53002.8149 308.3782 -11740.6948 536.8276 455804.0718 18.0716 17.3879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1566000 WRITING COORDINATES TO DCD FILE AT STEP 1566000 WRITING COORDINATES TO RESTART FILE AT STEP 1566000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1566000 FINISHED WRITING RESTART VELOCITIES SMD 1566100 -21.9686 -7.58966 -10.5117 0 -0 15.8907 PRESSURE: 1566100 -11786.4 205.198 12.4681 205.198 -12213.1 -319.089 3.35487 -317.511 -13475.9 GPRESSURE: 1566100 459.015 -44.7067 -65.7212 43.4909 152.115 -223.701 -253.418 -212.31 -1141.22 PRESSAVG: 1566100 759.331 -3.15829 36.9165 -3.15829 199.041 -39.7578 34.31 -35.764 -1008.78 GPRESSAVG: 1566100 764.73 -5.54136 39.0789 -7.3273 200.895 -30.9063 29.3981 -30.6552 -1004.28 ENERGY: 1566100 6401.9774 12106.4976 5056.9937 242.4595 -113710.8447 1434.0860 0.8256 0.0000 35339.9111 -53128.0937 309.6263 -88468.0049 -52944.9441 308.9118 -12491.7902 -176.6972 455223.8168 -16.8039 -12.8838 SMD 1566200 -22.0687 -7.38418 -10.178 0 0 -7.36817 PRESSURE: 1566200 -11185.2 123.579 106.576 123.579 -12071.9 118.467 96.2748 118.406 -13118 GPRESSURE: 1566200 618.359 113.19 -3.29062 5.1354 10.0674 -0.0621206 115.181 -141.555 -1136.7 PRESSAVG: 1566200 744.699 -1.01625 15.8438 -1.01625 265.487 -9.42914 5.54818 -6.25902 -916.567 GPRESSAVG: 1566200 743.16 -6.02583 9.02827 -2.32009 251.273 -12.1542 4.56712 -5.17133 -918.072 ENERGY: 1566200 6393.0998 12130.0244 5050.5726 242.8623 -113062.0202 1048.4071 0.7557 0.0000 35026.3650 -53169.9334 306.8792 -88196.2984 -52984.9455 308.3136 -12125.0075 -169.4233 456029.2122 31.2062 25.4537 SMD 1566300 -21.9667 -7.53495 -10.2849 0 0 -0.00606539 PRESSURE: 1566300 -10791.6 308.696 148.23 308.696 -11785.8 350.553 142.965 346.925 -12529.9 GPRESSURE: 1566300 1309.88 126.287 -123.316 152.118 794.691 107.308 11.7508 91.5197 -611.909 PRESSAVG: 1566300 752.3 87.703 40.8756 87.703 202.572 75.749 32.4877 72.6675 -1095.35 GPRESSAVG: 1566300 764.868 109.409 49.9424 83.8177 205.056 67.8728 34.416 66.9397 -1097.02 ENERGY: 1566300 6289.9180 12106.0731 5072.9667 236.4630 -113329.9445 1347.5155 0.6957 0.0000 35046.4157 -53229.8968 307.0549 -88276.3125 -53041.1508 306.9388 -11702.4521 497.5540 455154.8454 -46.8249 -42.3666 SMD 1566400 -21.4132 -7.52802 -10.1806 0 0 -7.32125 PRESSURE: 1566400 -11604 128.405 270.188 128.405 -12008.6 -183.781 265.566 -186.128 -13176.2 GPRESSURE: 1566400 749.121 4.5491 31.3029 75.9795 451.832 157.018 23.9022 54.9353 -1146.81 PRESSAVG: 1566400 829.351 40.778 91.3499 40.778 357.007 -49.9691 85.2795 -51.2652 -1092.19 GPRESSAVG: 1566400 820.913 21.3436 84.5762 46.5247 359.776 -42.0232 74.6065 -56.5225 -1095.18 ENERGY: 1566400 6425.6788 12192.9114 5038.3120 230.2543 -113290.0086 1237.4188 1.0463 0.0000 34945.3444 -53219.0426 306.1694 -88164.3871 -53036.7991 307.5056 -12262.9493 18.0462 454418.1190 31.3891 28.5045 SMD 1566500 -21.6742 -7.50139 -10.2837 0 0 -0.228043 PRESSURE: 1566500 -11938.9 13.5626 309.936 13.5626 -11880.6 -213.609 305.856 -212.044 -13382.1 GPRESSURE: 1566500 1013.64 129.411 307.177 126.525 710.374 -39.8874 210.045 -101.013 -1239.04 PRESSAVG: 1566500 741.06 32.0151 70.5187 32.0151 392.121 -54.1361 66.1786 -53.7044 -1085.34 GPRESSAVG: 1566500 738.729 41.7545 69.8961 34.1271 384.396 -54.1856 75.0099 -44.1224 -1079.91 ENERGY: 1566500 6457.4918 12190.0220 5154.1134 231.3210 -113490.1835 1174.4526 0.7653 0.0000 35106.7977 -53175.2197 307.5839 -88282.0174 -52989.6515 307.8166 -12400.5344 161.6579 453867.4924 15.9484 14.4047 SMD 1566600 -21.9742 -7.44024 -10.4837 0 -0 13.5994 PRESSURE: 1566600 -11398.3 -282.746 -267.129 -282.746 -12188.4 -20.9296 -272.675 -22.7927 -12880.1 GPRESSURE: 1566600 1265.07 -123.219 -235.382 -97.2055 343.549 66.4134 -331.729 -126.265 -807.967 PRESSAVG: 1566600 788.607 -16.543 -33.8981 -16.543 393.883 -22.5193 -37.6048 -24.2532 -1158.62 GPRESSAVG: 1566600 778.213 -12.4331 -25.4072 -20.5831 399.719 -16.6534 -46.2055 -37.4728 -1158.1 ENERGY: 1566600 6446.0821 12328.4461 4993.4246 238.9658 -113338.9049 1299.9183 0.8827 0.0000 34880.0897 -53151.0957 305.5977 -88031.1854 -52968.4614 308.2292 -12155.6017 266.8826 454543.3132 7.9567 6.6104 SMD 1566700 -21.7514 -7.78613 -10.5316 0 -0 16.8534 PRESSURE: 1566700 -11847.5 -203.813 168.162 -203.813 -12231 205.792 155.202 196.606 -13482.1 GPRESSURE: 1566700 295.933 -134.219 93.3812 -114.149 60.356 15.9135 97.4872 144.116 -1394.59 PRESSAVG: 1566700 725.248 -18.8242 9.50097 -18.8242 405.56 4.34316 -4.52929 -2.84918 -1018.24 GPRESSAVG: 1566700 734.052 -25.1478 4.26249 -11.5645 399.622 -9.56391 -0.992708 4.73838 -1023.87 ENERGY: 1566700 6454.4429 12241.7541 5054.3552 232.5797 -113158.1726 926.1274 1.2054 0.0000 35049.5919 -53198.1158 307.0827 -88247.7078 -53017.8976 308.0417 -12520.2004 -346.1010 455788.5491 37.5220 36.6002 SMD 1566800 -20.9013 -7.71843 -10.526 0 -0 16.3955 PRESSURE: 1566800 -11186.4 40.4613 191.924 40.4613 -11651 -136.793 165.673 -142.336 -13032.7 GPRESSURE: 1566800 856.566 21.5095 -1.88907 -90.2288 477.509 -198.054 103.178 -172.371 -885.874 PRESSAVG: 1566800 705.299 49.53 26.5952 49.53 478.343 -62.7481 6.3798 -71.5945 -1159.32 GPRESSAVG: 1566800 701.97 46.1902 35.0634 46.0765 479.665 -52.2645 8.70266 -75.0673 -1158.36 ENERGY: 1566800 6365.5892 12113.4805 5052.0386 245.2202 -113535.3742 1402.9818 2.1856 0.0000 35260.9912 -53092.8871 308.9349 -88353.8783 -52902.1882 307.8484 -11956.7229 149.4004 454801.3142 8.1076 7.7571 SMD 1566900 -21.1365 -7.73388 -10.6477 0 -0 24.7832 PRESSURE: 1566900 -10967.5 24.2913 167.059 24.2913 -11365 49.9617 149.083 37.0282 -13002 GPRESSURE: 1566900 895.718 -73.6998 117.226 90.5125 449.142 -57.2587 127.7 10.7023 -773.323 PRESSAVG: 1566900 803.231 -4.14585 58.5015 -4.14585 307.458 23.4415 38.741 13.5575 -1178.68 GPRESSAVG: 1566900 803.09 2.48533 44.552 -17.3593 312.572 6.81796 34.9735 13.4399 -1174.86 ENERGY: 1566900 6360.5552 12196.4115 5015.8172 251.5661 -113257.6248 1159.1862 2.3318 0.0000 35096.9025 -53174.8542 307.4972 -88271.7567 -52991.7237 308.0268 -11778.1386 190.5125 455188.9803 -22.6645 -19.7335 SMD 1567000 -21.953 -7.78515 -10.3165 0 -0 1.70056 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1567000 -11256.4 -287.652 287.886 -287.652 -11377.7 -203.361 265.305 -212.59 -13157.5 GPRESSURE: 1567000 926.013 -129.922 180.891 -144.005 436.877 -52.4719 354.131 -32.8352 -828.333 PRESSAVG: 1567000 891.882 15.6665 107.763 15.6665 274 21.6761 86.4702 11.4098 -1102.7 GPRESSAVG: 1567000 896.167 20.7587 115.005 25.8017 283.974 30.7354 84.639 5.38863 -1105.42 TIMING: 1567000 CPU: 36456.8, 0.0232097/step Wall: 36456.8, 0.0232097/step, 28.5802 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1567000 6398.5238 12384.3414 5103.3995 258.7338 -113493.5177 1280.7668 1.7766 0.0000 34933.4783 -53132.4975 306.0654 -88065.9758 -52949.5193 308.5549 -11930.5377 178.1856 454354.5759 21.0619 24.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1567000 WRITING COORDINATES TO DCD FILE AT STEP 1567000 WRITING COORDINATES TO RESTART FILE AT STEP 1567000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1567000 FINISHED WRITING RESTART VELOCITIES SMD 1567100 -22.2947 -7.38177 -10.5548 0 -0 18.1923 PRESSURE: 1567100 -11487.2 92.0848 243.342 92.0848 -11946.1 -62.8627 222.557 -72.745 -13038.5 GPRESSURE: 1567100 863.865 1.76028 -64.4543 123.414 416.823 124.653 190.457 130.398 -914.695 PRESSAVG: 1567100 834.369 -26.7028 104.11 -26.7028 329.391 27.4278 84.3035 17.6446 -1160.98 GPRESSAVG: 1567100 836.727 -36.5366 100.768 -33.0477 327.307 27.79 79.8671 29.1432 -1167.85 ENERGY: 1567100 6370.4757 12232.5529 5020.6920 223.0567 -113626.5707 1354.8005 2.6020 0.0000 35326.8644 -53095.5265 309.5120 -88422.3909 -52908.7182 309.0718 -12157.2654 121.9979 454850.2379 0.9260 -1.2730 SMD 1567200 -21.8524 -7.34025 -10.8466 0 -0 38.3973 PRESSURE: 1567200 -11899.3 -251.937 371.795 -251.937 -12313 169.868 352.054 155.141 -13416.6 GPRESSURE: 1567200 770.587 -145.563 318.31 -174.894 25.1975 105.505 227.542 84.7341 -1294.9 PRESSAVG: 1567200 776.645 -12.4395 157.499 -12.4395 374.025 124.528 136.35 111.991 -1141.26 GPRESSAVG: 1567200 768.646 -6.78934 153.943 -12.4008 370.625 131.765 144.521 114.26 -1130.54 ENERGY: 1567200 6375.5248 12287.0391 4994.1826 237.6439 -113329.2465 1125.3418 3.2979 0.0000 35204.9444 -53101.2721 308.4438 -88306.2164 -52919.7161 309.4311 -12542.9531 -166.3722 455665.2838 3.1368 2.9094 SMD 1567300 -21.5067 -7.39461 -10.6504 0 -0 24.6923 PRESSURE: 1567300 -11834.1 -444.499 327.97 -444.499 -11994.8 138.223 313.644 123.756 -13153.8 GPRESSURE: 1567300 796.668 -195.393 156.537 -195.479 -15.2914 -33.2864 221.881 60.0223 -1086.57 PRESSAVG: 1567300 742.085 68.6204 112.557 68.6204 331.988 84.6439 95.1437 70.8833 -1035.79 GPRESSAVG: 1567300 741.39 71.8389 117.636 71.9192 328.307 71.5245 89.6256 63.2913 -1038.99 ENERGY: 1567300 6469.2949 12214.9850 5010.9650 238.0326 -113318.3001 1037.5595 4.9773 0.0000 35206.5901 -53135.8959 308.4582 -88342.4860 -52950.7839 308.8633 -12327.5408 -101.7322 455838.8947 12.7598 10.2366 SMD 1567400 -21.0866 -7.4787 -10.4188 0 -0 8.52883 PRESSURE: 1567400 -11131.7 47.8004 521.996 47.8004 -11887.4 -347.586 504.531 -354.301 -12948.1 GPRESSURE: 1567400 1057.3 55.8434 393.32 -14.4851 703.735 -251.047 292.921 -284.351 -546.327 PRESSAVG: 1567400 693.244 -42.8133 76.6475 -42.8133 368.485 -31.043 62.1276 -38.5215 -1120.87 GPRESSAVG: 1567400 693.671 -47.8891 79.1539 -40.384 362.028 -23.5182 62.6399 -32.5381 -1115.77 ENERGY: 1567400 6469.7786 12305.0603 5042.1269 228.2283 -113847.0323 1425.8350 4.0591 0.0000 35200.0395 -53171.9046 308.4009 -88371.9441 -52988.9845 308.6035 -11989.0323 404.9025 454000.9836 -19.7147 -20.0234 SMD 1567500 -21.3853 -7.62569 -10.4146 0 -0 8.17372 PRESSURE: 1567500 -12063.2 140.792 211.378 140.792 -12743.3 64.4028 208.502 55.2558 -13653.5 GPRESSURE: 1567500 -51.6722 165.19 92.6293 173.406 -326.643 68.2211 73.1149 45.8099 -1607.96 PRESSAVG: 1567500 751.879 28.9827 68.2384 28.9827 366.378 72.4278 57.9731 62.2652 -1097.15 GPRESSAVG: 1567500 748.509 17.4435 60.9139 28.7653 376.578 76.4823 66.5816 59.6977 -1099.72 ENERGY: 1567500 6444.3940 12136.5140 5112.7360 251.9350 -113114.3399 754.3788 2.4675 0.0000 35298.1516 -53113.7630 309.2605 -88411.9146 -52920.9042 308.8661 -12820.0034 -662.0926 456055.3942 7.0374 8.4547 SMD 1567600 -21.871 -7.54893 -10.4675 0 -0 11.7781 PRESSURE: 1567600 -10760.9 -115.418 -99.1641 -115.418 -11548.3 -64.8303 -113.539 -77.2892 -12120.6 GPRESSURE: 1567600 1492.51 -4.44794 -16.8418 -2.27786 391.23 -166.54 -46.3737 -110.377 -368.37 PRESSAVG: 1567600 736.813 -11.3273 71.4091 -11.3273 279.307 51.1666 60.0325 38.977 -965.382 GPRESSAVG: 1567600 738.225 -0.804824 76.6578 -6.89592 277.283 40.8495 55.9963 39.3187 -967.838 ENERGY: 1567600 6365.3561 12242.6520 5021.8265 244.7327 -113818.8498 1578.9019 2.5581 0.0000 35175.6465 -53187.1759 308.1871 -88362.8224 -53001.9088 309.1592 -11476.6141 505.1238 455212.8940 16.9125 15.8898 SMD 1567700 -21.8015 -7.20033 -10.8616 0 -0 39.0872 PRESSURE: 1567700 -11468.2 -70.945 212.659 -70.945 -11564.7 76.3626 202.827 72.7009 -12747.4 GPRESSURE: 1567700 580.705 4.686 344.692 50.3758 283.423 -87.8794 300.867 -228.744 -847.315 PRESSAVG: 1567700 687.279 19.6501 123.597 19.6501 193.566 74.9583 112.659 65.7542 -1059.39 GPRESSAVG: 1567700 695.51 19.5689 119.352 18.0925 194.196 82.5565 111.163 59.7661 -1057.16 ENERGY: 1567700 6360.5474 12251.6261 5062.0512 233.4304 -113254.6426 1128.3961 1.8673 0.0000 35049.9498 -53166.7743 307.0859 -88216.7241 -52975.5764 308.2323 -11926.7650 5.6044 455942.2633 -59.5154 -55.8192 SMD 1567800 -21.5141 -7.09043 -10.9052 0 -0 42.046 PRESSURE: 1567800 -11783.4 -230.09 70.3342 -230.09 -11914 39.5002 58.7502 43.7598 -12972.3 GPRESSURE: 1567800 381.061 7.19239 87.3416 -31.9799 419.278 -55.5651 -55.1345 -145.114 -972.451 PRESSAVG: 1567800 672.47 34.1805 64.4416 34.1805 304.506 98.049 51.6131 98.4839 -991.47 GPRESSAVG: 1567800 670.959 26.83 65.5467 42.4164 303.79 89.6698 53.3503 106.992 -989.373 ENERGY: 1567800 6494.2715 12297.4482 4984.0686 252.6851 -113661.9851 1269.9813 1.2738 0.0000 35195.4883 -53166.7683 308.3610 -88362.2566 -52980.6530 308.2874 -12223.2571 -57.3707 454790.0487 -4.8313 -4.8748 SMD 1567900 -21.4718 -7.42322 -10.4036 0 -0 7.12791 PRESSURE: 1567900 -11585.9 115.387 13.0023 115.387 -12278.9 398.205 -1.45812 403.639 -13325.2 GPRESSURE: 1567900 538.435 146.478 115.343 109.119 36.8568 240.228 126.179 77.5549 -1169.24 PRESSAVG: 1567900 706.321 -3.82896 -61.9882 -3.82896 418.607 82.8777 -75.4366 87.4376 -1105.77 GPRESSAVG: 1567900 710.091 5.94611 -54.1004 -16.4137 411.177 96.3804 -74.2497 86.0761 -1108.12 ENERGY: 1567900 6446.5354 12338.2378 5056.9617 257.4333 -113296.3842 1021.8753 1.6195 0.0000 35016.1559 -53157.5653 306.7898 -88173.7212 -52977.4078 308.7655 -12396.6743 -197.9817 455100.2353 6.3848 4.3840 SMD 1568000 -21.3224 -7.72103 -9.8187 0 0 -33.5792 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1568000 -11306.8 105.522 -185.031 105.522 -11128.3 -124.195 -206.865 -121.58 -13140.3 GPRESSURE: 1568000 831.287 43.9638 -177.875 53.4745 1045.09 -108.519 -235.12 107.746 -968.412 PRESSAVG: 1568000 716.251 -2.39339 -34.8399 -2.39339 320.167 44.1323 -51.4894 48.4034 -1129.43 GPRESSAVG: 1568000 712.686 0.785301 -36.6875 -2.57504 328.33 42.8955 -50.0196 52.7527 -1125.16 TIMING: 1568000 CPU: 36480.1, 0.0232421/step Wall: 36480.1, 0.0232421/step, 28.6136 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1568000 6491.4276 12284.7232 4988.6360 259.2181 -113701.2306 1335.6472 3.9179 0.0000 35129.1384 -53208.5222 307.7797 -88337.6606 -53025.0912 309.3086 -11858.4705 302.6539 454352.2333 -31.0027 -28.0492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1568000 WRITING COORDINATES TO DCD FILE AT STEP 1568000 WRITING COORDINATES TO RESTART FILE AT STEP 1568000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1568000 FINISHED WRITING RESTART VELOCITIES SMD 1568100 -21.5063 -7.99312 -9.396 0 0 -63.0175 PRESSURE: 1568100 -12118.8 109.509 -55.8419 109.509 -11724.8 170.574 -69.9354 174.314 -13752.8 GPRESSURE: 1568100 297.807 -23.9374 128.847 105.251 258.185 184.711 26.6652 10.144 -1558 PRESSAVG: 1568100 671.042 -43.9565 70.7714 -43.9565 461.365 31.8353 51.5654 32.8911 -1109.33 GPRESSAVG: 1568100 670.713 -46.6462 80.0258 -48.6954 452.961 26.2718 55.2354 36.3361 -1108.59 ENERGY: 1568100 6415.7140 12298.5252 5013.8421 237.9257 -113377.1886 1025.3957 3.4869 0.0000 35212.3313 -53169.9678 308.5085 -88382.2991 -52982.2471 308.8375 -12532.1589 -334.0043 454930.1825 7.6929 5.0276 SMD 1568200 -21.1913 -8.11093 -9.14365 0 0 -80.6196 PRESSURE: 1568200 -11953.7 67.2537 100.103 67.2537 -11566.8 196.416 86.6199 203.447 -13288.2 GPRESSURE: 1568200 442.917 177.108 98.3996 50.2853 561.287 163.524 79.1055 70.4706 -1031.64 PRESSAVG: 1568200 648.274 116.218 22.0664 116.218 548.809 60.6983 7.75237 68.0261 -1200.39 GPRESSAVG: 1568200 650.781 117.716 4.1657 122.296 549.719 57.8743 9.30832 55.2356 -1203.9 ENERGY: 1568200 6434.7439 12332.9662 5032.9423 255.2075 -113756.1080 1275.4672 3.5555 0.0000 35148.7408 -53272.4846 307.9514 -88421.2254 -53087.3707 308.5541 -12269.5713 -9.1441 454607.6817 -1.1016 -1.1328 LDB: ============= START OF LOAD BALANCING ============== 36529.1 LDB: ============== END OF LOAD BALANCING =============== 36529.1 SMD 1568300 -21.0776 -8.15071 -9.07892 0 0 -85.1869 PRESSURE: 1568300 -11820.4 -28.7135 -428.658 -28.7135 -11345.4 -110.916 -441.849 -113.985 -13542.3 GPRESSURE: 1568300 690.442 65.7666 -297.149 76.6727 628.104 -240.362 -252.68 -166.76 -1330.88 PRESSAVG: 1568300 668.353 15.3987 73.7075 15.3987 577.429 -46.3448 62.102 -44.7577 -1220.07 GPRESSAVG: 1568300 668.172 14.3698 86.7811 19.2284 583.389 -38.5564 52.2534 -41.4988 -1219.25 ENERGY: 1568300 6389.9996 12219.8798 5088.0938 262.8979 -113685.9591 1217.5969 1.6901 0.0000 35201.6246 -53304.1764 308.4147 -88505.8010 -53114.3488 308.5843 -12236.0323 -4.1119 455101.1175 8.5718 10.7690 LDB: ============= START OF LOAD BALANCING ============== 36531.5 LDB: TIME 36531.5 LOAD: AVG 1.54335 MAX 1.5949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25942 LDB: TIME 36531.5 LOAD: AVG 1.54335 MAX 1.5949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25942 LDB: ============== END OF LOAD BALANCING =============== 36531.5 SMD 1568400 -21.41 -8.23812 -9.09278 0 0 -84.2933 PRESSURE: 1568400 -11712.3 -233.823 -192.04 -233.823 -11643.7 102.572 -211.898 83.9022 -13718.8 GPRESSURE: 1568400 567.047 -138.461 -168.869 -129.48 268.702 -13.2636 -344.437 -87.2695 -1507.49 PRESSAVG: 1568400 611.898 5.48735 4.64136 5.48735 432.06 17.8397 -11.9244 5.28897 -1186.39 GPRESSAVG: 1568400 606.783 1.78996 -0.287245 6.94592 436.06 9.46877 -9.90923 12.5623 -1188.41 ENERGY: 1568400 6340.3489 12221.5358 5057.0721 262.5187 -113433.9247 1025.9771 2.7336 0.0000 35223.7112 -53300.0273 308.6083 -88523.7385 -53112.4564 308.8870 -12358.2497 -223.9132 454807.9066 -47.4766 -48.5219 SMD 1568500 -20.7606 -8.1573 -9.72311 0 0 -40.5684 PRESSURE: 1568500 -11341.7 -120.495 65.2733 -120.495 -10724.6 164.238 51.1222 152.565 -13182.8 GPRESSURE: 1568500 1016.95 -197.204 152.824 -175.662 1125.57 -112.144 42.6981 134.127 -794.181 PRESSAVG: 1568500 640.343 -57.9048 22.7705 -57.9048 597.055 -21.1074 6.67724 -35.142 -1085.4 GPRESSAVG: 1568500 645.093 -60.5113 14.4594 -63.0435 584.699 -18.8386 14.7696 -41.9314 -1084.12 ENERGY: 1568500 6242.3917 12229.9786 5026.6833 238.0831 -113699.6271 1490.0284 2.1753 0.0000 35179.4466 -53290.8401 308.2204 -88470.2868 -53103.4776 308.2559 -11749.7032 449.4478 453185.3537 50.6659 48.5566 SMD 1568600 -21.3802 -7.81653 -10.4162 0 -0 7.51491 PRESSURE: 1568600 -11723.7 181.706 -194.968 181.706 -11380.1 104.766 -216.264 90.8522 -13345.6 GPRESSURE: 1568600 721.631 72.3492 -109.734 48.9211 620.213 143.339 -296.467 86.5018 -1129.88 PRESSAVG: 1568600 637.486 33.0056 -52.0593 33.0056 534.494 -48.2567 -66.7487 -62.331 -1175.33 GPRESSAVG: 1568600 634.56 37.4288 -41.2155 30.4239 538.688 -57.4812 -78.107 -58.5325 -1169.1 ENERGY: 1568600 6313.9461 12227.1546 4995.4585 259.3008 -113269.8624 1097.1219 2.7462 0.0000 35157.2306 -53216.9038 308.0258 -88374.1344 -53035.5681 308.1050 -12149.8352 70.6539 454670.9581 -1.1168 1.3816 SMD 1568700 -21.7811 -7.02001 -10.6379 0 -0 22.8524 PRESSURE: 1568700 -11649.9 -179.981 -0.132835 -179.981 -11528.6 -280.793 -14.9561 -292.742 -13149.7 GPRESSURE: 1568700 662.779 -127.668 -121.365 -90.1865 686.005 -227.402 -169.595 -186.388 -756.916 PRESSAVG: 1568700 558.308 -28.0951 0.942218 -28.0951 534.391 -15.3462 -15.0988 -26.252 -1075.55 GPRESSAVG: 1568700 558.28 -22.0029 -6.56683 -29.7983 538.368 -11.6585 -8.66545 -23.7471 -1080.31 ENERGY: 1568700 6378.6737 12177.9379 5010.6520 224.6580 -113461.4878 1207.7262 1.2615 0.0000 35295.4070 -53165.1716 309.2364 -88460.5786 -52987.1392 308.7308 -12109.4253 197.2896 455620.9162 5.7150 5.4474 SMD 1568800 -21.7693 -6.99137 -10.5252 0 -0 14.9544 PRESSURE: 1568800 -11353 202.795 108.951 202.795 -12436.6 219.324 91.417 228.787 -14261.2 GPRESSURE: 1568800 707.313 116.105 -123.202 179.037 106.756 165.52 16.4003 191.374 -1763.33 PRESSAVG: 1568800 756.561 -31.471 81.6978 -31.471 490.305 -40.1791 69.5987 -38.6786 -1151.75 GPRESSAVG: 1568800 746.037 -39.1285 86.9872 -21.3313 490.116 -40.1976 69.401 -33.1846 -1155.68 ENERGY: 1568800 6476.8300 12312.1768 5092.6792 254.0796 -113763.4214 1372.0680 1.4837 0.0000 34999.4069 -53254.6974 306.6430 -88254.1043 -53067.2335 308.5462 -12683.6305 -316.4213 455895.0666 31.7049 26.8230 SMD 1568900 -21.5093 -7.19884 -10.4419 0 -0 9.09563 PRESSURE: 1568900 -11451.6 -237.876 90.6689 -237.876 -11308.9 659.099 82.4519 669.222 -13650.1 GPRESSURE: 1568900 743.503 159.82 -160.179 101.603 784.438 433.226 -169.362 348.715 -1548.44 PRESSAVG: 1568900 704.068 80.9512 99.0017 80.9512 592.224 44.1098 89.0727 55.7391 -1316.55 GPRESSAVG: 1568900 712.485 79.2902 99.4606 85.5913 586 47.6069 86.0997 47.0412 -1313.29 ENERGY: 1568900 6401.8973 12206.6381 5062.6191 266.0796 -113630.2597 1256.2646 1.1464 0.0000 35202.7771 -53232.8374 308.4248 -88435.6145 -53043.2604 308.5868 -12136.8546 -6.8319 455206.0041 -6.7530 -4.9340 SMD 1569000 -21.3846 -7.36923 -10.0456 0 0 -18.5094 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1569000 -11298 -332.777 -106.512 -332.777 -11537 85.2447 -122.636 91.2836 -13662.4 GPRESSURE: 1569000 613.982 -248.028 -149.087 -128.973 381.736 -58.6533 -119.552 -21.5137 -1629.28 PRESSAVG: 1569000 720.564 32.5367 77.1364 32.5367 532.729 25.6391 61.6444 35.4636 -1238.62 GPRESSAVG: 1569000 716.47 43.0109 77.8916 22.2495 533.404 30.7463 61.3924 31.4671 -1236.35 TIMING: 1569000 CPU: 36503.3, 0.0232496/step Wall: 36503.3, 0.0232496/step, 28.6164 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1569000 6391.8516 12183.4997 5049.7219 234.4524 -113368.8895 1062.4070 2.1192 0.0000 35238.2393 -53206.5983 308.7355 -88444.8376 -53020.2631 308.5866 -12165.8173 -211.1877 455046.1256 4.8903 4.5097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1569000 WRITING COORDINATES TO DCD FILE AT STEP 1569000 WRITING COORDINATES TO RESTART FILE AT STEP 1569000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1569000 FINISHED WRITING RESTART VELOCITIES SMD 1569100 -21.8514 -7.8936 -10.0635 0 0 -17.3381 PRESSURE: 1569100 -11749.7 -182.663 -265.248 -182.663 -11752.1 54.9677 -279.165 59.3026 -13574.2 GPRESSURE: 1569100 481.445 -98.5518 -236.341 -113.261 372.177 133.878 -235.131 285.792 -1411.61 PRESSAVG: 1569100 629.317 30.0604 31.1219 30.0604 447.329 -69.6565 17.1408 -63.7809 -1191.69 GPRESSAVG: 1569100 633.193 24.2208 28.5651 27.5941 449.036 -62.4628 26.3291 -64.3123 -1196.93 ENERGY: 1569100 6265.2262 12209.0206 5094.2665 252.8130 -113480.4077 1114.5707 1.3760 0.0000 35322.5181 -53220.6166 309.4739 -88543.1347 -53026.0911 309.1343 -12358.6515 -185.9972 455813.9595 -38.3470 -38.2326 SMD 1569200 -21.2207 -7.10493 -10.0259 0 0 -20.0193 PRESSURE: 1569200 -11623.3 407.072 188.902 407.072 -11758.1 -162.873 181.897 -151.229 -13433.6 GPRESSURE: 1569200 755.502 356.368 177.124 284.901 516.476 31.9757 -67.9415 -85.5341 -921.827 PRESSAVG: 1569200 741.239 21.0587 83.0003 21.0587 414.052 68.207 72.6025 78.1692 -1150.91 GPRESSAVG: 1569200 741.732 21.13 81.8605 21.6639 417.504 64.8161 63.1019 87.2868 -1142.06 ENERGY: 1569200 6286.9005 12153.2535 5035.8603 238.6070 -113587.9649 1272.0568 1.1365 0.0000 35319.1255 -53281.0248 309.4442 -88600.1503 -53100.1052 308.7426 -12271.6474 116.7173 455340.4816 1.4617 5.7259 SMD 1569300 -21.0233 -7.29591 -10.2721 0 0 -2.9806 PRESSURE: 1569300 -11187.9 65.8576 233.636 65.8576 -11943.6 -88.679 227.995 -77.8978 -13439.1 GPRESSURE: 1569300 801.802 113.057 120.365 107.09 212.896 18.9247 230.07 39.1873 -1295.07 PRESSAVG: 1569300 762.068 39.9977 99.1679 39.9977 382.864 48.7631 93.3814 54.5125 -1141.46 GPRESSAVG: 1569300 758.517 36.5638 102.827 50.2553 380.371 35.8149 93.2975 50.5304 -1149.46 ENERGY: 1569300 6350.3001 12266.5291 5100.8696 258.3494 -113606.8363 1256.5536 1.4854 0.0000 35125.5448 -53247.2043 307.7482 -88372.7491 -53058.1689 308.7553 -12190.2338 -93.4574 456644.2229 1.1562 -3.5233 SMD 1569400 -21.7267 -7.48121 -10.289 0 0 -1.87601 PRESSURE: 1569400 -11174.2 -192.046 -113.152 -192.046 -11836.3 -177.991 -121.895 -159.961 -12967.7 GPRESSURE: 1569400 986.87 -139.718 186.089 -185.549 554.674 -41.061 180.874 75.3614 -813.675 PRESSAVG: 1569400 695.177 29.9482 49.8923 29.9482 354.356 -15.8611 42.9317 2.19312 -1153.23 GPRESSAVG: 1569400 692.706 36.9409 56.6724 23.6618 358.387 -10.6079 40.5791 -4.69519 -1150.42 ENERGY: 1569400 6285.6091 12097.1414 5074.6694 252.8629 -113762.8838 1455.7403 1.5996 0.0000 35262.4862 -53332.7749 308.9480 -88595.2610 -53146.6926 307.6917 -11992.7505 242.6232 456576.8695 -34.5663 -33.1098 SMD 1569500 -21.683 -7.01047 -10.3053 0 0 -0.815632 PRESSURE: 1569500 -11311.2 230.6 -158.635 230.6 -11975 -96.3017 -174.785 -70.2555 -13647.8 GPRESSURE: 1569500 852.397 176.205 -87.3775 170.451 318.367 -123.175 32.2917 16.5453 -1466.1 PRESSAVG: 1569500 721.954 98.7396 14.5037 98.7396 440.896 32.6515 4.48826 52.4312 -1124.15 GPRESSAVG: 1569500 720.559 96.5957 15.4663 102.258 441.978 24.3124 1.42981 59.5362 -1127.48 ENERGY: 1569500 6419.5804 12186.1606 5068.1629 254.0718 -113734.1517 1355.2990 2.9357 0.0000 35179.2698 -53268.6715 308.2189 -88447.9413 -53079.3093 308.3280 -12311.3346 -98.4469 456966.2515 12.9012 11.6840 SMD 1569600 -21.554 -7.11922 -10.6991 0 -0 26.4791 PRESSURE: 1569600 -11203 310.566 172.339 310.566 -11899.7 -171.798 158.154 -159.014 -13326.5 GPRESSURE: 1569600 916.5 212.27 348.828 241.976 188.807 -137.812 250.705 128.834 -1157.96 PRESSAVG: 1569600 825.729 89.7458 48.9156 89.7458 230.051 18.8038 31.6852 35.7908 -1133.62 GPRESSAVG: 1569600 827.29 88.7432 39.5439 82.6097 222.331 31.8307 34.3853 36.3107 -1135.71 ENERGY: 1569600 6402.3868 12197.3563 5036.8766 242.2128 -113325.8043 1065.4163 1.0126 0.0000 35081.3174 -53299.2255 307.3607 -88380.5429 -53123.3423 308.2945 -12143.0866 -17.5523 456491.5607 -25.9457 -28.6968 SMD 1569700 -21.4837 -7.52204 -10.7336 0 -0 28.8082 PRESSURE: 1569700 -11258.1 255.728 409.709 255.728 -11772.5 -492.568 399.77 -488.709 -13120.6 GPRESSURE: 1569700 1048.73 -3.2466 84.662 203.022 458.112 -407.943 241.933 -187.642 -899.555 PRESSAVG: 1569700 740.699 134.428 20.0144 134.428 355.696 -120.138 7.48128 -110.014 -1079.48 GPRESSAVG: 1569700 739.575 135.779 21.7145 139.974 359.43 -120.63 3.56619 -108.664 -1075.84 ENERGY: 1569700 6476.9719 12170.0442 5084.3347 262.2612 -113542.3185 1223.1893 1.3110 0.0000 34973.7127 -53350.4935 306.4179 -88324.2061 -53167.0844 308.1411 -12050.3898 202.4290 456067.9565 5.6381 7.7228 SMD 1569800 -21.4766 -7.3663 -10.4701 0 -0 10.4306 PRESSURE: 1569800 -11267.6 510.072 541.234 510.072 -12380.6 -157.07 529.952 -158.179 -13330.3 GPRESSURE: 1569800 815.253 305.372 317.04 233.061 248.161 -41.9007 199.252 9.23919 -1232.87 PRESSAVG: 1569800 757.746 169.492 108.548 169.492 413.041 -68.1564 101.407 -64.9832 -1186.14 GPRESSAVG: 1569800 759.779 170.713 112.702 169.945 415.039 -70.4699 107.495 -62.4639 -1182.13 ENERGY: 1569800 6394.1043 12221.3448 5050.6579 264.2071 -113744.5944 1179.7004 1.2570 0.0000 35250.1950 -53383.1280 308.8403 -88633.3230 -53197.0420 308.3757 -12326.1649 -56.4845 455336.7849 -5.1177 -2.4391 SMD 1569900 -21.5689 -7.75794 -10.6554 0 -0 23.2359 PRESSURE: 1569900 -11263.2 590.274 113.158 590.274 -12214.4 -282.608 92.1918 -284.533 -13019.1 GPRESSURE: 1569900 830.792 411.679 48.9385 233.178 336.981 -211.024 1.35404 82.5288 -946.875 PRESSAVG: 1569900 648.21 207.934 146.682 207.934 358.532 -94.4377 126.864 -97.5356 -980.538 GPRESSAVG: 1569900 653.786 193.07 149.644 200.516 357.717 -91.5535 125.752 -94.7183 -986.66 ENERGY: 1569900 6379.7110 12230.1353 5065.8410 245.4080 -113552.2998 1165.9639 1.0198 0.0000 35031.5893 -53432.6316 306.9250 -88464.2209 -53253.0995 308.0610 -12165.5701 73.6329 455579.9153 8.7348 8.2811 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1570000 -21.0505 -7.55035 -10.5364 0 -0 14.8953 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1570000 -11679.3 189.02 225.769 189.02 -12447.6 -349.473 209.55 -352.356 -13713 GPRESSURE: 1570000 645.361 271.928 82.5678 70.519 -44.8452 -273.181 192.315 -194.67 -1299.67 PRESSAVG: 1570000 766.515 165.018 56.2561 165.018 315.28 -128.816 33.4869 -130.265 -1087.5 GPRESSAVG: 1570000 767.371 171.304 57.79 164.197 316.223 -129.128 40.5495 -131.177 -1085.31 TIMING: 1570000 CPU: 36526.5, 0.023203/step Wall: 36526.5, 0.023203/step, 28.5526 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570000 6394.0611 12172.1041 5077.4074 255.7332 -113758.7662 1255.4405 1.1964 0.0000 35195.0309 -53407.7926 308.3570 -88602.8235 -53215.6193 308.2219 -12613.2969 -233.0527 454893.5162 -1.8999 -0.5724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1570000 WRITING COORDINATES TO DCD FILE AT STEP 1570000 WRITING COORDINATES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART VELOCITIES SMD 1570100 -20.9088 -7.89098 -10.2272 0 0 -6.65457 PRESSURE: 1570100 -11534.5 259.227 222.536 259.227 -12055.5 -224.838 200.573 -230.351 -13280.8 GPRESSURE: 1570100 750.167 81.9272 325.389 287.024 322.281 52.0432 177.197 -87.523 -1055.48 PRESSAVG: 1570100 663.558 243.734 103.457 243.734 367.239 0.21059 87.5983 -6.31917 -1074.57 GPRESSAVG: 1570100 669.756 254.757 92.3934 247.195 363.892 9.26841 88.6368 -14.077 -1080.17 ENERGY: 1570100 6398.5208 12278.1416 5129.2496 252.7981 -114043.1645 1397.9116 1.8501 0.0000 35225.6451 -53359.0478 308.6252 -88584.6929 -53171.6138 309.1201 -12290.2830 5.6558 453983.8907 -14.5921 -15.5056 SMD 1570200 -21.4545 -7.87586 -10.1287 0 0 -13.5697 PRESSURE: 1570200 -11468.7 121.847 322.528 121.847 -11489.2 -351.969 297.224 -354.016 -13536.5 GPRESSURE: 1570200 1018.1 -49.9129 386.577 45.7429 620.756 -131.396 345.529 -265.576 -1090.32 PRESSAVG: 1570200 801.694 137.667 156.533 137.667 502.447 18.7946 134.943 12.4958 -1310.96 GPRESSAVG: 1570200 794.714 126.936 165.081 140.543 498.087 7.34715 119.623 9.98157 -1311.05 ENERGY: 1570200 6435.6479 12182.6107 5117.3521 244.4162 -114161.8926 1534.2267 3.3447 0.0000 35402.3053 -53241.9892 310.1730 -88644.2945 -53059.8983 309.1459 -12164.7893 182.8457 454061.4536 -2.2737 -6.0834 SMD 1570300 -21.6081 -7.40431 -10.1087 0 0 -15.031 PRESSURE: 1570300 -11863.4 125.077 21.3908 125.077 -11552.6 -233.971 15.327 -234.621 -13188.5 GPRESSURE: 1570300 466.498 -2.61442 -20.8571 252.801 514.854 13.1015 14.8146 -132.861 -906.046 PRESSAVG: 1570300 665.587 95.6174 157.011 95.6174 547.706 50.025 139.766 47.4826 -1154.79 GPRESSAVG: 1570300 669.131 102.461 146.179 95.7719 553.945 48.8332 144.183 51.7849 -1158.13 ENERGY: 1570300 6377.6953 12221.5561 5061.2635 249.8885 -113863.0157 1506.8872 1.0304 0.0000 35200.1213 -53244.5733 308.4016 -88444.6946 -53060.5604 309.2586 -12201.4988 25.1019 454905.5287 19.5008 21.6499 SMD 1570400 -21.7012 -7.54824 -10.3806 0 -0 3.7942 PRESSURE: 1570400 -11341.3 221.369 294.022 221.369 -11277.3 336.901 283.664 332.265 -12825.2 GPRESSURE: 1570400 712.839 323.288 35.4926 606.385 532.036 86.8705 147.364 47.0988 -906.166 PRESSAVG: 1570400 662.601 87.2157 249.193 87.2157 509.218 110.469 240.686 108.381 -1156.88 GPRESSAVG: 1570400 656.404 86.9939 248.925 84.7207 502.886 111.342 231.508 109.111 -1157.11 ENERGY: 1570400 6319.0595 12233.5714 5063.8553 270.8127 -113618.8557 1306.5900 1.0983 0.0000 35193.8254 -53230.0432 308.3464 -88423.8685 -53040.7504 308.7725 -11814.5892 112.9032 455897.1918 4.9784 0.7259 SMD 1570500 -21.6206 -7.51312 -10.6504 0 -0 22.4706 PRESSURE: 1570500 -11848.1 -249.955 487.304 -249.955 -11674.3 105.972 463.523 97.1058 -13898.5 GPRESSURE: 1570500 632.463 -14.8373 287.212 19.3472 566.416 -8.09299 377.997 2.63335 -1449.33 PRESSAVG: 1570500 683.137 58.2498 147.833 58.2498 471.073 10.5829 133.282 5.65382 -1092.99 GPRESSAVG: 1570500 685.916 58.6548 151.238 62.7181 475.476 14.9938 151.347 5.45589 -1091.58 ENERGY: 1570500 6379.2558 12244.2996 5077.3134 254.7650 -113570.6057 1134.6856 2.4020 0.0000 35245.9264 -53231.9578 308.8029 -88477.8842 -53044.6417 309.1159 -12473.6457 -83.4821 456483.8368 20.4057 23.2718 SMD 1570600 -21.6603 -7.15717 -10.5456 0 -0 15.1161 PRESSURE: 1570600 -11385.7 -366.44 362.906 -366.44 -11748.3 185.41 346.143 174.585 -12918 GPRESSURE: 1570600 838.335 16.3444 140.378 -81.3035 574.506 190.609 244.362 98.8792 -758.427 PRESSAVG: 1570600 719.284 68.5978 216.381 68.5978 461.461 84.5587 195.324 75.4761 -1156.83 GPRESSAVG: 1570600 722.824 66.4552 218.782 59.5626 460.186 86.3965 192.032 77.3171 -1152.57 ENERGY: 1570600 6374.1782 12289.9234 5039.7095 239.7462 -113622.3820 1318.1147 2.4939 0.0000 35277.6197 -53080.5964 309.0806 -88358.2161 -52892.5031 308.3380 -12017.3520 218.1376 456799.5481 7.9726 10.1478 SMD 1570700 -21.9047 -7.50754 -10.1877 0 0 -9.81804 PRESSURE: 1570700 -11330.8 -514.468 261.444 -514.468 -12053.8 353.013 250.407 336.627 -13401.3 GPRESSURE: 1570700 785.301 18.8204 49.9906 -125.22 66.6604 280.042 40.325 220.492 -1346.89 PRESSAVG: 1570700 696.324 7.0394 149.158 7.0394 431.644 66.6741 136.226 50.0913 -1176.71 GPRESSAVG: 1570700 688.769 7.57018 139.722 9.2173 428.828 55.5966 135.47 42.2155 -1178.12 ENERGY: 1570700 6338.5606 12179.4164 5073.4305 242.3521 -113562.4849 1338.8348 2.6737 0.0000 35250.2250 -53136.9917 308.8405 -88387.2167 -52945.4443 308.8639 -12261.9662 -164.9756 457992.6715 -16.2460 -20.1761 SMD 1570800 -21.6062 -7.66598 -9.78621 0 0 -37.782 PRESSURE: 1570800 -11104.5 -189.246 -81.73 -189.246 -11763.1 344.436 -92.4988 329.254 -13024.5 GPRESSURE: 1570800 1281.08 -134.228 -43.9445 -231.981 920.985 356.867 99.078 450.369 -643.146 PRESSAVG: 1570800 825.069 35.9198 157.709 35.9198 436.373 34.3675 146.109 20.9085 -1348.27 GPRESSAVG: 1570800 820.957 35.8729 163.732 43.325 445.43 41.842 147.741 17.5107 -1342.11 ENERGY: 1570800 6450.4906 12386.1516 5092.2436 263.3225 -113896.4806 1663.0635 2.3057 0.0000 34888.7677 -53150.1355 305.6737 -88038.9032 -52973.6197 308.6726 -11964.0220 519.6411 455120.4199 -28.9415 -25.2418 SMD 1570900 -21.5627 -7.83101 -9.76769 0 0 -39.1382 PRESSURE: 1570900 -11655.6 234.811 78.1163 234.811 -12405.6 69.1268 64.32 47.0995 -13160.6 GPRESSURE: 1570900 478.731 134.161 248.338 176.791 109.218 -60.9088 139.407 271.384 -1041.47 PRESSAVG: 1570900 736.812 44.0024 60.5129 44.0024 335.539 44.4504 49.5541 27.0036 -1122.02 GPRESSAVG: 1570900 743.385 39.9952 68.9647 45.5577 325.226 44.1757 53.7335 34.379 -1121.93 ENERGY: 1570900 6407.0695 12240.2934 5136.3251 242.7222 -113663.4742 1319.6680 3.0518 0.0000 35236.1343 -53078.2099 308.7171 -88314.3442 -52897.8855 308.8284 -12407.2980 -151.1737 455438.5820 -16.5576 -17.7741 SMD 1571000 -21.5833 -7.74593 -10.0428 0 0 -20.0899 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1571000 -11477.7 235.571 91.4631 235.571 -11684.3 90.2881 76.118 69.4461 -13418.2 GPRESSURE: 1571000 625.643 170.853 -93.6182 247.63 413.832 -47.761 39.7245 -10.1287 -1230.61 PRESSAVG: 1571000 751.711 70.3167 50.3246 70.3167 409.439 -39.9981 36.4526 -59.7191 -1113.46 GPRESSAVG: 1571000 746.729 73.5172 37.3889 49.2342 409.862 -49.9978 38.9499 -53.295 -1122.23 TIMING: 1571000 CPU: 36549.8, 0.0232413/step Wall: 36549.8, 0.0232413/step, 28.5932 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1571000 6463.6270 12322.3851 5005.1154 258.0431 -113609.4071 1256.1940 2.1289 0.0000 35177.9795 -53123.9343 308.2076 -88301.9137 -52935.9525 309.0296 -12193.4370 -63.7105 455930.0262 15.8959 11.4546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1571000 WRITING COORDINATES TO DCD FILE AT STEP 1571000 WRITING COORDINATES TO RESTART FILE AT STEP 1571000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1571000 FINISHED WRITING RESTART VELOCITIES SMD 1571100 -21.7518 -7.59638 -10.259 0 0 -5.14358 PRESSURE: 1571100 -11822.1 349.238 463.736 349.238 -12557.6 8.08357 447.385 -9.92581 -13512.8 GPRESSURE: 1571100 410.217 219.057 134.194 229.394 -179.617 18.3585 241.149 -76.1342 -1357.19 PRESSAVG: 1571100 702.114 204.96 99.8229 204.96 359.534 -80.6802 80.4422 -100.577 -1075.24 GPRESSAVG: 1571100 716.128 199.672 107.302 205.568 364.019 -63.234 74.3534 -99.1892 -1071.88 ENERGY: 1571100 6357.7726 12320.2921 5043.0051 245.9290 -113707.9211 1286.3443 2.6731 0.0000 35374.0359 -53077.8690 309.9253 -88451.9049 -52891.4420 309.2659 -12630.8180 -375.5296 455412.1572 -4.5308 2.7574 SMD 1571200 -21.9512 -7.24687 -10.602 0 -0 18.6218 PRESSURE: 1571200 -11268.9 210.059 316.581 210.059 -11985.6 -336.842 298.779 -344.853 -13095.7 GPRESSURE: 1571200 878.728 66.4124 98.2966 91.9052 388.052 -30.5892 -16.4182 -192.83 -917.943 PRESSAVG: 1571200 673.758 209.389 58.8549 209.389 409.473 -55.4047 44.3691 -66.6895 -1133.51 GPRESSAVG: 1571200 675.404 216.239 49.1504 216.638 406.602 -55.3499 44.0623 -76.4308 -1136.83 ENERGY: 1571200 6342.2704 12347.2547 5037.3606 262.4297 -113456.5986 1320.5295 3.0496 0.0000 34987.6630 -53156.0410 306.5401 -88143.7040 -52978.1482 309.3022 -12116.7351 116.2788 455808.0700 -16.7591 -18.2744 SMD 1571300 -21.6125 -7.35716 -10.6542 0 -0 22.1803 PRESSURE: 1571300 -11287.3 315.808 323.295 315.808 -12093.1 77.5961 314.21 78.0376 -14489.7 GPRESSURE: 1571300 745.477 265.095 211.726 169.373 264.686 95.0436 78.6701 34.4784 -1898.99 PRESSAVG: 1571300 720.334 202.427 171.16 202.427 417.544 -80.6967 162.064 -82.9496 -1124.78 GPRESSAVG: 1571300 709.721 204.21 167.385 212.329 413.578 -100.577 159.215 -73.7199 -1121.21 ENERGY: 1571300 6506.8794 12279.5114 5056.1505 245.7963 -113446.9266 1148.0420 2.7026 0.0000 35072.6813 -53135.1630 307.2850 -88207.8443 -52957.7875 308.6976 -12623.3836 -296.2758 455533.1502 4.3649 0.6951 SMD 1571400 -21.2404 -7.56709 -10.4542 0 -0 8.21298 PRESSURE: 1571400 -11811.3 -60.9795 214.675 -60.9795 -11836.6 13.1902 196.195 18.5887 -13106.8 GPRESSURE: 1571400 690.058 -25.0509 84.1739 -41.5549 338.934 -117.603 -89.7309 -40.5698 -1127.12 PRESSAVG: 1571400 745.362 73.1992 160.758 73.1992 409.924 57.563 142.879 60.5962 -1114.35 GPRESSAVG: 1571400 742.186 64.9925 175.137 68.0425 419.49 67.9346 141.93 54.1531 -1115.12 ENERGY: 1571400 6475.7597 12221.5049 5033.1669 269.7541 -113271.6562 1104.3058 2.4330 0.0000 34998.1856 -53166.5461 306.6323 -88164.7317 -52986.1496 308.4154 -12251.5473 -32.7100 455419.1061 13.6447 15.5202 SMD 1571500 -21.4814 -7.49904 -10.2137 0 0 -8.56415 PRESSURE: 1571500 -12063 507.064 827.396 507.064 -11929.1 78.4991 804.503 83.5504 -13041 GPRESSURE: 1571500 566.319 354.943 247.201 473.386 355.321 -148.588 537.92 -175.732 -1162.19 PRESSAVG: 1571500 655.048 231.103 -13.9379 231.103 438.93 59.9967 -36.3582 64.2672 -1062.47 GPRESSAVG: 1571500 658.396 233.049 -23.4657 235.637 425.698 63.3163 -34.9243 64.2973 -1061.07 ENERGY: 1571500 6382.0549 12201.1834 5007.8307 262.7788 -113616.1502 1318.8292 2.5859 0.0000 35281.3930 -53159.4943 309.1136 -88440.8873 -52976.5730 308.5867 -12344.3468 -80.1843 454187.2059 10.5011 7.6731 SMD 1571600 -21.8258 -7.92542 -10.3332 0 0 -0.336373 PRESSURE: 1571600 -11853.6 86.1058 173.677 86.1058 -11802.8 109.052 164.271 104.251 -13232 GPRESSURE: 1571600 294.276 -100.732 16.196 -20.5586 431.574 -54.4341 -20.6187 97.6684 -1376.12 PRESSAVG: 1571600 761.91 162.101 110.232 162.101 464.233 -7.53389 96.0495 -5.98545 -1238.63 GPRESSAVG: 1571600 755.494 173.266 126.225 159.047 468.094 -2.52122 108.926 -17.2762 -1237.29 ENERGY: 1571600 6385.2745 12399.1103 4984.7072 239.4887 -113265.5238 959.6327 1.5086 0.0000 35109.0316 -53186.7701 307.6035 -88295.8017 -52998.5196 309.6280 -12296.1239 -216.7576 455238.1411 -4.1617 -4.5684 SMD 1571700 -21.6434 -7.40415 -10.394 0 -0 3.81965 PRESSURE: 1571700 -10926.7 82.0529 67.4847 82.0529 -11145.7 45.7153 69.9278 34.8769 -12938.1 GPRESSURE: 1571700 1010.88 42.2637 170.613 28.4275 708.793 -218.999 116.155 -104.463 -741.29 PRESSAVG: 1571700 756.318 76.2951 174.271 76.2951 382.96 49.927 170.38 42.7367 -1127.86 GPRESSAVG: 1571700 759.852 68.0648 163.574 83.0369 382.659 34.9568 160.112 64.5747 -1128.4 ENERGY: 1571700 6334.5728 12335.7618 5014.4529 228.5170 -113484.3748 1194.8070 2.0655 0.0000 35091.1402 -53283.0577 307.4467 -88374.1978 -53093.3603 308.5311 -11670.1842 326.1284 454678.9350 3.8063 4.7052 SMD 1571800 -21.1278 -7.37528 -10.0499 0 0 -20.1528 PRESSURE: 1571800 -11306.2 66.498 12.0267 66.498 -11667.9 308.814 18.4789 302.652 -13195.1 GPRESSURE: 1571800 651.434 87.8511 -44.9234 52.2058 235.197 95.8118 85.3586 98.7208 -957.045 PRESSAVG: 1571800 770.917 89.3912 48.718 89.3912 377.234 -42.5949 54.5559 -52.3451 -1132.49 GPRESSAVG: 1571800 770.277 91.7203 57.5617 84.7749 377.733 -43.554 57.4347 -61.0795 -1129.59 ENERGY: 1571800 6335.2747 12331.9084 5038.4132 245.3090 -113563.8089 1205.7890 1.3283 0.0000 35152.5427 -53253.2436 307.9847 -88405.7863 -53066.6189 308.5485 -12056.4222 -23.4713 454715.5881 5.2191 6.1399 SMD 1571900 -21.0097 -7.82351 -9.65352 0 0 -47.7653 PRESSURE: 1571900 -11457 83.779 146.426 83.779 -11526 32.1984 151.291 22.925 -13319.1 GPRESSURE: 1571900 906.954 183.73 88.5815 13.2574 521.395 160.721 270.849 -23.8044 -1019.07 PRESSAVG: 1571900 763.758 107.257 103.171 107.257 355.939 36.0375 110.494 30.1777 -1108.14 GPRESSAVG: 1571900 775.633 111.06 87.5777 101.195 359.58 47.9235 120.344 30.0799 -1103.82 ENERGY: 1571900 6467.3401 12191.3381 5013.1474 256.1372 -113379.6025 1013.8511 1.4665 0.0000 35239.2933 -53197.0287 308.7448 -88436.3220 -53018.6882 308.5379 -12100.7006 136.4256 454787.1172 3.8540 10.4656 SMD 1572000 -20.9218 -7.91523 -9.79963 0 0 -37.6835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1572000 -11749.4 506.703 27.6713 506.703 -12363.3 -14.1195 37.6282 -18.4985 -13921.6 GPRESSURE: 1572000 326.4 352.676 33.7465 360.103 -20.2269 165.311 103.145 -16.6642 -1786.93 PRESSAVG: 1572000 770.523 105.051 104.81 105.051 443.029 27.2242 112.279 19.491 -1132.47 GPRESSAVG: 1572000 770.311 96.7379 116.001 123.935 439.394 20.9169 96.5264 20.8913 -1138.29 TIMING: 1572000 CPU: 36572.9, 0.0231683/step Wall: 36572.9, 0.0231683/step, 28.497 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1572000 6483.5428 12233.4340 4974.8567 262.2398 -113155.4707 936.8919 1.0131 0.0000 35011.8534 -53251.6391 306.7521 -88263.4925 -53068.8734 308.0000 -12678.1051 -493.5862 456179.3298 27.0278 23.8044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1572000 WRITING COORDINATES TO DCD FILE AT STEP 1572000 WRITING COORDINATES TO RESTART FILE AT STEP 1572000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1572000 FINISHED WRITING RESTART VELOCITIES SMD 1572100 -21.8749 -7.68554 -10.2313 0 0 -7.76075 PRESSURE: 1572100 -11397.9 249.251 373.821 249.251 -12136.5 239.982 370.273 232.693 -13536.9 GPRESSURE: 1572100 951.04 149.867 302.63 98.4367 714.097 138.84 184.549 189.029 -1003.35 PRESSAVG: 1572100 759.736 115.624 80.55 115.624 432.434 -17.9056 85.4035 -24.7616 -1196.9 GPRESSAVG: 1572100 744.068 111.48 79.9364 104.029 437.937 -14.2753 82.2511 -36.7761 -1187.6 ENERGY: 1572100 6449.2553 12295.7157 5025.4677 273.4917 -113751.8461 1365.1009 1.6532 0.0000 35160.9298 -53180.2319 308.0582 -88341.1616 -53002.7399 308.1829 -12357.0748 220.5965 454579.2298 -1.5769 -1.8637 SMD 1572200 -21.8676 -8.0551 -10.6963 0 -0 24.4768 PRESSURE: 1572200 -11712.1 -291.195 206.757 -291.195 -12870.8 309.705 198.654 307.733 -14017.8 GPRESSURE: 1572200 759.516 -136.829 10.5572 -154.321 -44.6644 -149.325 62.4023 38.1115 -1665.67 PRESSAVG: 1572200 800.931 181.575 137.597 181.575 351.852 -161.324 127.338 -166.582 -1120.8 GPRESSAVG: 1572200 807.318 191.199 130.797 175.862 354.349 -161.415 122.854 -158.744 -1128.97 ENERGY: 1572200 6463.4178 12292.6200 5016.9391 272.7483 -113874.0111 1501.3017 1.5059 0.0000 35241.3756 -53084.1026 308.7630 -88325.4783 -52900.5098 309.2567 -12866.8945 -316.9396 455127.7534 10.6594 10.8982 LDB: ============= START OF LOAD BALANCING ============== 36622 LDB: ============== END OF LOAD BALANCING =============== 36622 SMD 1572300 -21.5254 -8.25466 -9.65484 0 0 -47.9513 PRESSURE: 1572300 -11109.4 429.839 148.796 429.839 -12096.8 248.146 143.73 238.439 -13283.9 GPRESSURE: 1572300 887.952 190.234 66.797 243.593 335.512 194.979 106.47 284.009 -1055.51 PRESSAVG: 1572300 794.964 136.283 130.494 136.283 324.046 31.5379 123.043 26.7384 -1138.79 GPRESSAVG: 1572300 787.386 140.728 130.053 143.942 307.693 30.9729 126.077 25.5778 -1148.9 ENERGY: 1572300 6347.6902 12278.4272 5063.7910 251.5653 -113213.0368 1079.1852 1.7052 0.0000 35064.9581 -53125.7145 307.2174 -88190.6726 -52939.5302 309.3183 -12163.3450 55.9834 454945.8383 -6.5937 -17.9409 LDB: ============= START OF LOAD BALANCING ============== 36624.4 LDB: TIME 36624.4 LOAD: AVG 1.54204 MAX 1.59041 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26075 LDB: TIME 36624.4 LOAD: AVG 1.54204 MAX 1.59041 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26075 LDB: ============== END OF LOAD BALANCING =============== 36624.4 SMD 1572400 -21.3839 -8.22189 -9.13051 0 0 -84.4512 PRESSURE: 1572400 -10693.7 79.865 -29.1239 79.865 -11965.3 -131.026 -34.4402 -144.108 -13110.2 GPRESSURE: 1572400 1329.53 136.279 -103.904 -33.711 339.313 -31.0699 -78.4994 -143.497 -948.253 PRESSAVG: 1572400 795.821 153.465 79.7666 153.465 268.146 -138.325 76.4423 -148.237 -1150.31 GPRESSAVG: 1572400 794.87 144.15 82.0778 149.11 278.456 -133.353 89.4672 -139.966 -1149.52 ENERGY: 1572400 6399.1492 12350.9468 5054.1023 249.8266 -113658.6604 1241.4202 2.0220 0.0000 35188.5790 -53172.6144 308.3004 -88361.1934 -52985.8379 308.4884 -11923.0594 240.1962 454385.2486 -28.7803 -25.3976 SMD 1572500 -21.0075 -8.26281 -9.24571 0 0 -76.5166 PRESSURE: 1572500 -11169.4 415.416 -257.821 415.416 -11772.2 -58.5192 -261.63 -67.7631 -13190.5 GPRESSURE: 1572500 767.999 164.181 -343.963 316.676 286.121 14.4944 -216.597 -1.22199 -1071.95 PRESSAVG: 1572500 823.439 66.4377 14.7948 66.4377 332.972 -61.761 11.3333 -75.2341 -1173.61 GPRESSAVG: 1572500 826.91 71.0049 14.8055 70.6732 329.805 -66.7859 12.3267 -80.0295 -1167.71 ENERGY: 1572500 6378.5555 12184.9007 5080.1210 255.9791 -113647.9416 1301.6112 2.3283 0.0000 35235.4213 -53209.0244 308.7108 -88444.4458 -53025.8572 309.0686 -12044.0120 -5.9421 455189.7918 -5.7345 -3.6661 SMD 1572600 -21.125 -8.71183 -9.10601 0 0 -86.2925 PRESSURE: 1572600 -11725.5 79.645 71.2416 79.645 -12260.3 30.8437 75.9281 20.9526 -12561.4 GPRESSURE: 1572600 773.546 -96.8065 53.34 154.064 100.769 148.634 107.776 159.856 -356.968 PRESSAVG: 1572600 768.161 95.1958 121.792 95.1958 249.079 25.1072 122.973 15.9503 -1034.67 GPRESSAVG: 1572600 776.897 92.6522 120.558 86.7172 254.155 25.8429 130.942 18.9394 -1040.52 ENERGY: 1572600 6397.5472 12323.6448 5021.6134 257.3135 -113683.8135 1258.8052 1.9926 0.0000 35304.0208 -53118.8759 309.3119 -88422.8967 -52929.4643 309.7216 -12182.3786 172.4488 455344.7830 -5.8108 -3.1565 SMD 1572700 -20.5338 -8.25805 -8.78964 0 0 -108.342 PRESSURE: 1572700 -11455.1 37.8498 134.248 37.8498 -11798.6 -108.66 143.3 -116.307 -13440 GPRESSURE: 1572700 875.883 -56.684 154.543 155.616 412.671 -48.4302 -7.27306 8.39081 -1094.53 PRESSAVG: 1572700 759.9 81.79 218.285 81.79 343.498 65.7394 225.737 54.9978 -1084.98 GPRESSAVG: 1572700 755.685 83.797 225.266 84.1212 348.307 68.9187 212.733 57.1852 -1072.75 ENERGY: 1572700 6324.0585 12243.2672 4958.0474 245.9304 -113637.3242 1165.7753 0.9497 0.0000 35567.3086 -53131.9872 311.6186 -88699.2958 -52940.4042 309.6607 -12231.2284 64.6738 454240.3201 6.1399 10.4146 SMD 1572800 -20.9965 -8.44335 -8.766 0 0 -110.055 PRESSURE: 1572800 -11157 26.3904 104.471 26.3904 -11792.3 32.9628 119.809 33.0624 -13019 GPRESSURE: 1572800 808.857 -16.6187 220.65 98.7407 378.885 58.938 243.738 107.231 -1143.73 PRESSAVG: 1572800 879.836 103.37 172.176 103.37 376.757 51.1746 185.621 48.8586 -1167.77 GPRESSAVG: 1572800 877.375 96.2274 161.996 114.53 369.999 43.5562 184.512 57.1949 -1177.43 ENERGY: 1572800 6322.4862 12283.6946 5027.8284 243.4374 -113391.7123 1172.4231 0.8286 0.0000 35207.5244 -53133.4896 308.4664 -88341.0140 -52948.8033 309.5483 -11989.4113 14.6698 455402.2550 29.6058 23.3149 SMD 1572900 -21.2874 -8.31441 -8.76066 0 0 -110.495 PRESSURE: 1572900 -11916.3 79.4144 -56.0466 79.4144 -12104.8 -88.6152 -46.5254 -90.0531 -13571.7 GPRESSURE: 1572900 320.569 -0.0248244 94.2153 -24.7691 91.1455 77.0838 45.357 -2.43946 -1098.22 PRESSAVG: 1572900 833.885 58.2868 221.892 58.2868 391.418 101.44 235.663 99.4701 -1247.78 GPRESSAVG: 1572900 830.542 77.7256 229.411 44.4157 399.869 101.856 226.476 87.1353 -1243.37 ENERGY: 1572900 6557.6165 12369.2640 5000.4760 241.4089 -113837.4641 1283.6219 1.8497 0.0000 35345.2285 -53037.9986 309.6729 -88383.2271 -52853.5773 309.5888 -12530.9209 -228.8343 455345.7164 -7.4916 -4.3202 SMD 1573000 -21.3344 -8.06531 -8.59209 0 0 -122.277 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1573000 -11638.9 421.682 -238.853 421.682 -11802.6 -445.717 -233.008 -458.164 -13840.5 GPRESSURE: 1573000 527.645 217.385 -111.853 259.851 229.291 -327.686 -147.723 -250.212 -1517.22 PRESSAVG: 1573000 846.339 188.696 90.9035 188.696 361.232 -37.5967 96.6005 -44.7089 -1305.7 GPRESSAVG: 1573000 854.645 176.416 86.8764 198.115 349.712 -30.5998 93.7996 -50.8659 -1297.81 TIMING: 1573000 CPU: 36596.3, 0.0233209/step Wall: 36596.3, 0.0233209/step, 28.6783 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1573000 6366.2875 12354.2925 5033.8049 249.7073 -113190.1579 1014.6362 1.3993 0.0000 35127.3632 -53042.6668 307.7641 -88170.0301 -52856.5795 309.4108 -12427.3713 -253.4276 455710.2177 -32.7097 -31.1512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1573000 WRITING COORDINATES TO DCD FILE AT STEP 1573000 WRITING COORDINATES TO RESTART FILE AT STEP 1573000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1573000 FINISHED WRITING RESTART VELOCITIES SMD 1573100 -21.4458 -8.064 -8.84185 0 0 -104.993 PRESSURE: 1573100 -11176.8 344.003 -116.487 344.003 -11735.5 -343.285 -111.787 -349.638 -13315.6 GPRESSURE: 1573100 952.256 175.69 43.6148 309.659 495.326 -512.12 -73.4975 -178.881 -979.452 PRESSAVG: 1573100 916.944 130.591 21.0536 130.591 375.642 -65.8721 27.054 -77.4152 -1257.21 GPRESSAVG: 1573100 910.743 132.48 21.552 132.905 388.972 -69.2169 32.4247 -73.8699 -1266.59 ENERGY: 1573100 6419.7401 12308.7327 5052.8472 224.0853 -113573.7769 1211.0386 1.3242 0.0000 35335.9131 -53020.0958 309.5913 -88356.0088 -52840.0215 309.3432 -12075.9819 156.0433 454844.0763 11.7919 11.0412 SMD 1573200 -21.2579 -8.38725 -9.40456 0 0 -65.966 PRESSURE: 1573200 -11173.9 1.58621 314.867 1.58621 -11570.9 -34.4935 323.387 -41.9011 -13435 GPRESSURE: 1573200 1031.89 -3.28274 75.5816 17.6762 651.016 167.082 214.985 -178.333 -1120.32 PRESSAVG: 1573200 875.186 85.5012 93.1311 85.5012 460.64 -200.489 102.83 -205.087 -1314.24 GPRESSAVG: 1573200 879.12 81.457 91.3013 81.1448 451.656 -191.873 107.522 -207.234 -1312.84 ENERGY: 1573200 6412.1304 12264.9218 5068.7624 240.2755 -113326.9026 1214.3003 0.5241 0.0000 35033.9308 -53092.0573 306.9455 -88125.9881 -52909.8221 309.5217 -12059.9105 187.5285 453872.5211 7.1943 5.9790 SMD 1573300 -21.1565 -8.10763 -9.76959 0 0 -40.6737 PRESSURE: 1573300 -11200.3 -105.517 379.96 -105.517 -11369.7 44.7798 392.944 36.374 -13512.5 GPRESSURE: 1573300 918.003 -76.7233 27.0922 -105.608 689.548 12.0496 9.15479 -108.759 -1047.02 PRESSAVG: 1573300 746.129 44.5702 -23.7971 44.5702 343.173 -174.283 -10.8251 -185.304 -1179.51 GPRESSAVG: 1573300 742.859 46.0753 -20.7246 41.8171 350.042 -181.696 -22.4921 -178.745 -1175.78 ENERGY: 1573300 6371.9620 12303.1033 4974.9555 229.2938 -113497.3271 1285.5159 1.3806 0.0000 35302.2356 -53028.8803 309.2962 -88331.1159 -52846.9096 309.2731 -12027.4948 186.8431 454310.2611 -30.0685 -27.6272 SMD 1573400 -21.6162 -7.9282 -10.1506 0 0 -14.269 PRESSURE: 1573400 -11469.5 190.529 304.099 190.529 -11502.3 -52.2994 312.695 -60.2943 -13178.9 GPRESSURE: 1573400 787.363 4.23988 192.26 -23.1891 582.42 -162.39 323.47 -149.798 -1008.4 PRESSAVG: 1573400 822.749 69.3697 89.8053 69.3697 359.57 -20.491 99.4504 -27.2614 -1224.93 GPRESSAVG: 1573400 833.824 63.6002 85.7281 65.6398 351.269 -19.7668 106.596 -30.7198 -1225.25 ENERGY: 1573400 6366.9212 12364.2435 5031.1242 249.4625 -113351.0047 1162.8194 2.8561 0.0000 35088.2124 -53085.3654 307.4211 -88173.5778 -52897.6280 309.0754 -12050.2472 120.4605 455721.7496 -14.2045 -13.3856 SMD 1573500 -21.1234 -7.75027 -10.1125 0 0 -16.9846 PRESSURE: 1573500 -11875 62.9876 20.6199 62.9876 -11998.8 -114.014 34.4275 -122.453 -14036 GPRESSURE: 1573500 586.852 -71.4562 61.6028 22.2707 370.98 -97.9823 -36.1868 -32.6409 -1722.26 PRESSAVG: 1573500 842.725 15.4067 27.1634 15.4067 353.063 -66.7185 40.4028 -74.721 -1200.85 GPRESSAVG: 1573500 838.239 15.3925 28.5238 17.1636 358.901 -62.1817 50.1064 -72.5257 -1200.6 ENERGY: 1573500 6356.5518 12220.3387 5014.1428 231.7608 -113472.8801 1060.7590 2.0540 0.0000 35476.1594 -53111.1137 310.8200 -88587.2730 -52917.9897 308.4445 -12636.6256 -254.8091 454874.4722 -1.6888 -1.1535 SMD 1573600 -21.3482 -7.83951 -10.0511 0 0 -21.3214 PRESSURE: 1573600 -11504.8 178.321 45.382 178.321 -11726.6 5.05699 49.9142 -2.72648 -13486.8 GPRESSURE: 1573600 695.671 150.349 60.1535 152.608 585.495 144.66 -14.8354 5.73701 -1140.64 PRESSAVG: 1573600 687.255 104.965 -19.3084 104.965 477.954 20.9202 -10.1805 12.9088 -1102.45 GPRESSAVG: 1573600 681.845 110.112 -24.9156 105.767 471.848 15.334 -14.7097 20.1802 -1110.42 ENERGY: 1573600 6379.6643 12301.3668 5035.3023 269.9016 -113457.4233 1075.2569 0.5924 0.0000 35350.0879 -53045.2511 309.7155 -88395.3391 -52854.1470 309.2645 -12239.4242 46.8423 454534.7954 20.9205 14.4226 SMD 1573700 -21.6596 -7.93461 -10.5042 0 -0 10.0918 PRESSURE: 1573700 -11938.3 128.43 61.0628 128.43 -11865.8 33.7415 66.0773 20.0309 -13356.7 GPRESSURE: 1573700 665.106 226.71 -24.6063 188.623 576.335 121.378 -23.3489 45.9285 -1031.35 PRESSAVG: 1573700 661.455 53.4343 24.0921 53.4343 490.971 -59.1809 28.3601 -70.6216 -1108.31 GPRESSAVG: 1573700 668.745 55.1456 29.4577 56.2685 486.638 -60.9849 27.2954 -79.0579 -1107.39 ENERGY: 1573700 6353.1103 12296.9117 5061.8251 264.3711 -113578.3403 1179.0130 0.6661 0.0000 35376.9557 -53045.4874 309.9509 -88422.4430 -52858.6986 309.6382 -12386.9189 70.0305 454420.0835 14.7054 15.9978 SMD 1573800 -21.7216 -7.26077 -11.0302 0 -0 46.5676 PRESSURE: 1573800 -11184.4 -234.168 -134.31 -234.168 -12276.2 196.557 -131.451 180.066 -12762 GPRESSURE: 1573800 886.889 -174.528 -74.5251 -99.0519 180.823 245.95 -0.211979 342.845 -671.917 PRESSAVG: 1573800 643.914 70.3318 -50.9706 70.3318 383.772 45.7977 -44.0495 31.9332 -1077.06 GPRESSAVG: 1573800 637.826 69.4732 -46.0108 69.7895 389.365 50.2676 -42.5965 27.7707 -1070.69 ENERGY: 1573800 6384.7574 12193.9202 5102.6105 247.3297 -113332.3025 1270.8857 1.1634 0.0000 35117.9709 -53013.6646 307.6818 -88131.6355 -52830.5530 308.6701 -12074.1927 131.9319 455829.4924 -16.4571 -14.5010 SMD 1573900 -22.0304 -7.32439 -11.1277 0 -0 53.2724 PRESSURE: 1573900 -11239.1 155.537 -171.681 155.537 -11861.2 -57.7593 -165.797 -70.9806 -12750.4 GPRESSURE: 1573900 1036.67 100.896 -77.6288 144.532 360.363 -31.7795 -81.113 23.8222 -707.064 PRESSAVG: 1573900 674.711 50.3425 -14.2624 50.3425 296.175 -61.3341 -11.1003 -76.1594 -1015.58 GPRESSAVG: 1573900 669.475 57.5635 -11.2617 50.0955 301.589 -69.3511 -18.2938 -70.3895 -1018.27 ENERGY: 1573900 6372.4817 12308.0947 4987.6562 261.2343 -113419.9105 1304.2404 1.1428 0.0000 35091.0378 -53094.0227 307.4458 -88185.0605 -52914.3738 308.7120 -11950.2639 229.9889 455493.6819 -14.8977 -15.7363 SMD 1574000 -22.1881 -7.39712 -10.4134 0 -0 3.56867 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1574000 -11880.8 -97.9616 -191.013 -97.9616 -12265 -17.7934 -176.922 -23.7431 -13922.9 GPRESSURE: 1574000 628.254 -26.242 -96.1505 172.084 -79.9102 59.1071 -246.973 163.656 -1573.68 PRESSAVG: 1574000 736.483 100.631 13.2585 100.631 300.324 -11.4577 23.9399 -22.4295 -988.698 GPRESSAVG: 1574000 743.808 102.271 11.9807 104.008 293.691 -4.22952 26.9031 -30.2077 -986.674 TIMING: 1574000 CPU: 36619.6, 0.0233232/step Wall: 36619.6, 0.0233232/step, 28.6745 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1574000 6378.5749 12219.1793 5049.4129 261.2465 -113358.7792 1214.9249 3.0968 0.0000 35187.0441 -53045.2997 308.2870 -88232.3438 -52857.4763 308.8673 -12689.5496 -341.7794 456201.6805 16.0365 16.9417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1574000 WRITING COORDINATES TO DCD FILE AT STEP 1574000 WRITING COORDINATES TO RESTART FILE AT STEP 1574000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1574000 FINISHED WRITING RESTART VELOCITIES SMD 1574100 -22.4465 -7.74884 -10.1593 0 0 -14.15 PRESSURE: 1574100 -11725.1 69.719 -317.428 69.719 -11644.2 296.85 -311.345 297.554 -12940 GPRESSURE: 1574100 507.529 75.5981 -355.441 53.4207 399.436 239.314 -400.627 215.305 -858.584 PRESSAVG: 1574100 728.833 40.6372 -72.3103 40.6372 398.175 21.4323 -62.3685 18.6558 -1167.27 GPRESSAVG: 1574100 728.392 37.254 -77.4632 40.6857 396.774 30.1035 -60.265 12.6762 -1171.27 ENERGY: 1574100 6295.5188 12316.1976 5087.0224 234.4949 -113456.4335 1209.9246 1.6021 0.0000 35201.0725 -53110.6005 308.4099 -88311.6731 -52929.4223 309.0360 -12103.0999 16.1268 454724.0232 -13.4214 -15.3672 SMD 1574200 -22.234 -7.62554 -9.73396 0 0 -43.7743 PRESSURE: 1574200 -11770.4 22.3278 -173.597 22.3278 -11551 614.311 -173.039 606.61 -13048.1 GPRESSURE: 1574200 570.127 82.7692 -106.184 118.543 633.456 359.597 -172.082 471.856 -897.892 PRESSAVG: 1574200 662.55 21.0653 -94.2068 21.0653 481.85 110.048 -91.1961 107.089 -1115.03 GPRESSAVG: 1574200 666.922 22.6983 -83.9026 15.6778 489.9 98.4911 -97.3131 114.452 -1119.97 ENERGY: 1574200 6423.0071 12135.1971 5082.4884 240.6053 -113606.7524 1303.3832 1.8256 0.0000 35221.5813 -53198.6643 308.5896 -88420.2456 -53012.6493 308.4008 -12123.1834 101.8972 454605.5088 9.7904 12.2833 SMD 1574300 -22.1235 -7.82739 -9.91472 0 0 -31.285 PRESSURE: 1574300 -11742.6 -10.3018 131.308 -10.3018 -12034.3 120.101 128.747 97.1938 -13785.2 GPRESSURE: 1574300 572.749 163.843 -48.4185 -24.6073 45.9948 -33.9486 -77.0136 68.71 -1538.05 PRESSAVG: 1574300 795.746 -10.5219 18.9497 -10.5219 490.536 -3.90664 21.7111 -20.5373 -1266.33 GPRESSAVG: 1574300 789.707 -22.9038 13.0454 -2.16667 486.577 -2.79375 25.7347 -16.6606 -1262.37 ENERGY: 1574300 6322.2596 12118.0268 5022.0068 266.5214 -113344.1927 1096.1144 1.5178 0.0000 35231.9818 -53285.7642 308.6807 -88517.7460 -53095.2178 308.0661 -12520.7044 -306.4355 455989.8089 6.6501 4.6399 SMD 1574400 -22.0101 -7.81692 -10.3249 0 0 -2.85653 PRESSURE: 1574400 -11802.6 6.84004 -68.6745 6.84004 -11987.8 54.0422 -78.7278 41.6889 -13245 GPRESSURE: 1574400 504.516 -16.1638 -65.1022 54.5647 119.234 111.458 157.602 42.2975 -1027.57 PRESSAVG: 1574400 692.783 72.6811 69.5879 72.6811 463.916 17.7151 63.914 1.0316 -1194.77 GPRESSAVG: 1574400 699.468 83.7511 56.4754 79.8729 458.908 22.3085 74.2857 -6.35152 -1188.32 ENERGY: 1574400 6347.0951 12252.4093 5014.7155 234.1757 -113630.0782 1384.3365 2.2023 0.0000 35194.9448 -53200.1990 308.3562 -88395.1438 -53018.4594 307.7458 -12345.1113 -134.6081 455374.3280 -12.6896 -9.9813 SMD 1574500 -22.2017 -7.7886 -10.6254 0 -0 17.9544 PRESSURE: 1574500 -11002.6 210.732 -444.043 210.732 -11663 17.8766 -448.51 15.5668 -12881.8 GPRESSURE: 1574500 982.764 12.9329 -216.333 179.443 331.829 295.311 12.595 170.512 -774.955 PRESSAVG: 1574500 720.143 32.2036 19.1296 32.2036 389.512 49.4764 13.7728 44.4255 -1142.25 GPRESSAVG: 1574500 720.553 23.485 29.1024 22.991 385.736 54.1418 12.2614 55.2117 -1149.32 ENERGY: 1574500 6295.9548 12234.8937 5020.0067 258.5439 -113521.4010 1362.7224 1.9570 0.0000 35219.3606 -53127.9619 308.5701 -88347.3225 -52939.7362 309.1121 -11849.1411 179.8794 456385.1248 -10.8649 -14.3444 SMD 1574600 -21.8012 -7.85404 -10.862 0 -0 34.322 PRESSURE: 1574600 -11749.9 114.84 198.268 114.84 -12394.5 134.974 194.657 124.69 -13640.7 GPRESSURE: 1574600 478.94 44.7451 85.5409 71.8701 -65.2853 202.578 183.439 173.435 -1363.34 PRESSAVG: 1574600 703.074 104.644 -19.673 104.644 424.665 11.9289 -23.6622 3.97288 -1170.99 GPRESSAVG: 1574600 696.549 112.26 -26.4867 108.272 436.164 11.5864 -26.2557 2.20842 -1173.14 ENERGY: 1574600 6352.5562 12323.2825 5054.1359 256.0572 -113588.5123 1252.9755 1.3030 0.0000 35240.7569 -53107.4451 308.7576 -88348.2020 -52922.1885 309.0780 -12595.0316 -316.5616 456050.9121 -14.4167 -13.4754 SMD 1574700 -21.7535 -7.63142 -11.044 0 -0 46.9006 PRESSURE: 1574700 -11608.2 26.9298 128.33 26.9298 -11537.5 -49.5961 110.456 -57.0318 -13124 GPRESSURE: 1574700 1149.73 -1.63942 146.164 163.497 990.78 -146.868 30.7929 -68.0762 -641.079 PRESSAVG: 1574700 652.294 8.99428 97.781 8.99428 472.025 18.5466 88.0144 10.7855 -1125.21 GPRESSAVG: 1574700 660.396 8.98102 102.907 7.49821 473.426 8.61006 89.4121 5.65961 -1122.74 ENERGY: 1574700 6370.1018 12242.2101 5000.5394 254.1070 -113780.0545 1500.4652 0.8691 0.0000 35258.9832 -53152.7786 308.9173 -88411.7618 -52968.5610 309.4930 -12089.9167 499.8088 454811.2725 -0.2983 3.6932 SMD 1574800 -21.8191 -7.51819 -10.9766 0 -0 42.1442 PRESSURE: 1574800 -11658 -7.93849 102.558 -7.93849 -11367.5 310.959 96.1353 305.18 -13429.1 GPRESSURE: 1574800 495.736 41.8321 9.8276 -1.8572 359.588 268.068 260.675 176.825 -1286.73 PRESSAVG: 1574800 641.17 111.318 37.1279 111.318 652.431 -4.1397 26.1802 -13.575 -1234.97 GPRESSAVG: 1574800 633.512 111.703 37.7363 103.137 643.744 1.36342 26.491 -21.1697 -1238.48 ENERGY: 1574800 6331.6479 12412.1441 4974.7309 258.3179 -113555.2161 1162.7290 1.0773 0.0000 35220.6727 -53193.8964 308.5816 -88414.5692 -53008.0973 308.9073 -12151.5587 -143.8025 455622.4829 19.5443 12.9239 SMD 1574900 -21.8218 -7.29284 -10.4101 0 -0 2.71828 PRESSURE: 1574900 -11953 69.053 -120.827 69.053 -11416.8 257.769 -124.311 250.426 -13236.4 GPRESSURE: 1574900 644.785 237.465 5.16084 138.278 628.262 69.6828 179.103 185.134 -944.283 PRESSAVG: 1574900 635.945 79.4102 -52.6074 79.4102 545.659 77.2488 -61.3265 69.7907 -1170.96 GPRESSAVG: 1574900 634.067 69.8562 -50.9036 85.9339 546.991 70.7685 -60.8797 76.7516 -1164.94 ENERGY: 1574900 6319.2354 12271.2170 5031.2114 232.7155 -113499.3554 1213.3536 1.8330 0.0000 35179.8366 -53249.9529 308.2238 -88429.7895 -53059.0799 309.1021 -12202.0786 109.5880 454940.4161 3.5470 5.3731 SMD 1575000 -22.1583 -7.30807 -10.2857 0 0 -5.99394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1575000 -11891.5 -118.422 -462.489 -118.422 -11483 174.741 -448.383 167.232 -13523.9 GPRESSURE: 1575000 448.861 115.342 -128.065 199.63 580.097 285.553 -83.0638 146.641 -1311.78 PRESSAVG: 1575000 662.991 63.202 -58.8216 63.202 548.697 108.584 -54.8598 100.45 -1175.49 GPRESSAVG: 1575000 676.743 64.188 -62.6788 62.8873 549.732 113.125 -56.0727 110.038 -1177.87 TIMING: 1575000 CPU: 36642.9, 0.0232923/step Wall: 36642.9, 0.0232923/step, 28.6301 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1575000 6374.0704 12223.0557 5035.7617 229.6342 -113443.1544 1125.6420 2.1817 0.0000 35153.4622 -53299.3465 307.9928 -88452.8087 -53107.8054 309.0592 -12299.4614 -94.2732 455435.6596 12.0660 16.2009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1575000 WRITING COORDINATES TO DCD FILE AT STEP 1575000 WRITING COORDINATES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART VELOCITIES SMD 1575100 -22.3722 -7.637 -10.6469 0 -0 19.029 PRESSURE: 1575100 -11247.9 42.2419 -24.6862 42.2419 -11154.5 123.103 -25.4711 111.346 -13167.9 GPRESSURE: 1575100 653.492 161.111 -0.847308 207.318 850.042 128.027 63.5561 9.08677 -1022.27 PRESSAVG: 1575100 624.598 2.66004 -79.6918 2.66004 546.44 111.219 -72.542 99.2186 -1216.53 GPRESSAVG: 1575100 612.113 14.6944 -77.6124 -0.759695 552.176 106.239 -80.9124 92.8974 -1227.89 ENERGY: 1575100 6375.5356 12386.2781 5018.9294 239.5215 -113679.8867 1452.4634 1.8884 0.0000 34995.4008 -53209.8695 306.6079 -88205.2703 -53024.2517 308.1489 -11856.7559 160.4208 455050.6968 -15.1655 -21.2004 SMD 1575200 -21.9732 -7.52477 -10.8338 0 -0 31.9441 PRESSURE: 1575200 -11595.3 -65.5275 -129.516 -65.5275 -11484.7 -156.257 -140.354 -156.353 -13248.3 GPRESSURE: 1575200 1071.05 -31.0632 -77.8419 112.663 683.113 -202.408 -109.135 -283.997 -874.36 PRESSAVG: 1575200 674.036 142.258 124.273 142.258 483.799 -52.2873 120.07 -60.6396 -1242.96 GPRESSAVG: 1575200 683.152 137.997 117.909 146.138 476.06 -43.6401 131.634 -62.5952 -1237.52 ENERGY: 1575200 6368.5366 12304.9465 4987.9708 282.7204 -113429.0270 1273.4980 2.0390 0.0000 35051.8161 -53157.4995 307.1022 -88209.3157 -52970.9086 308.8911 -12109.4211 293.2664 455659.6273 -28.3749 -26.1021 SMD 1575300 -21.6213 -7.70405 -10.5445 0 -0 11.7796 PRESSURE: 1575300 -11111.6 334.59 55.0009 334.59 -11424.2 118.512 46.884 115.273 -12652.4 GPRESSURE: 1575300 1106.85 185.916 111.325 177.804 656.787 -1.52039 47.2674 60.4747 -594.002 PRESSAVG: 1575300 729.855 70.8437 -28.7439 70.8437 502.999 21.8798 -39.5461 24.3845 -1252.77 GPRESSAVG: 1575300 724.963 72.4438 -18.9294 62.8318 508.477 22.8801 -43.4359 24.576 -1252.09 ENERGY: 1575300 6325.7497 12399.7194 5042.7849 261.0440 -113378.0302 1268.9213 1.4465 0.0000 35045.8061 -53032.5584 307.0496 -88078.3645 -52850.1304 308.0199 -11729.4381 389.8795 456452.8509 -6.6392 -6.2168 SMD 1575400 -21.7413 -8.20529 -9.85597 0 0 -36.1313 PRESSURE: 1575400 -11779.9 310.264 -246.204 310.264 -11871.5 -79.9543 -253.123 -82.7527 -13401.4 GPRESSURE: 1575400 488.207 207.771 -198.534 183.639 293.987 -158.923 -157.333 -119.081 -1293.74 PRESSAVG: 1575400 692.407 94.6648 13.6365 94.6648 534.806 -17.0838 7.76382 -22.0586 -1160.02 GPRESSAVG: 1575400 686.7 92.8719 20.2043 100.886 530.654 -19.5985 11.3184 -23.9483 -1155.05 ENERGY: 1575400 6387.6083 12287.1640 5055.6267 270.2672 -113348.7800 993.7329 0.7410 0.0000 35327.9214 -53025.7184 309.5213 -88353.6398 -52844.2832 308.9304 -12350.9650 -170.5138 455858.7048 22.3988 20.7683 SMD 1575500 -22.3178 -8.00694 -9.51471 0 0 -59.9111 PRESSURE: 1575500 -11181.3 213.863 -92.5575 213.863 -10750.8 328.769 -103.103 320.16 -13436.6 GPRESSURE: 1575500 1074.17 96.062 -25.5938 237.558 1120.91 104.86 -42.3599 220.566 -1023.11 PRESSAVG: 1575500 640.905 159.277 -9.38154 159.277 460.995 10.5057 -20.6661 6.95577 -1078.26 GPRESSAVG: 1575500 645.996 152.524 -21.7672 160.653 460.859 6.90424 -19.4693 12.6886 -1080.48 ENERGY: 1575500 6337.1408 12312.8211 5017.9909 259.0070 -113625.9303 1442.0543 0.8566 0.0000 35350.6848 -52905.3748 309.7207 -88256.0596 -52724.1225 310.1278 -11789.5663 390.6572 454947.4494 7.8791 8.7905 SMD 1575600 -22.0251 -7.72198 -10.1674 0 0 -14.6337 PRESSURE: 1575600 -11188.5 32.3534 -492.874 32.3534 -11454.5 186.056 -501.522 175.586 -13570.8 GPRESSURE: 1575600 592.137 178.246 -255.417 139.064 143.019 -10.1962 -332.861 -13.1206 -1641.37 PRESSAVG: 1575600 628.251 100.412 5.1228 100.412 653.583 70.3665 -0.858484 62.9183 -1353.59 GPRESSAVG: 1575600 625.886 107.689 7.65781 103.615 654.529 64.4539 -6.18015 67.314 -1352.63 ENERGY: 1575600 6314.8614 12137.9776 5095.6834 247.7229 -113050.0050 969.8439 0.7731 0.0000 35436.5136 -52846.6291 310.4727 -88283.1427 -52655.9018 309.9457 -12071.2830 -302.0711 455505.9245 -23.9177 -24.0727 SMD 1575700 -22.0163 -7.30379 -10.7496 0 -0 25.7466 PRESSURE: 1575700 -11470.1 293.664 61.8862 293.664 -11078.9 135.22 48.8527 119.481 -13228.7 GPRESSURE: 1575700 770.439 584.183 25.799 328.945 838.528 -41.5536 -134.136 115.388 -966.639 PRESSAVG: 1575700 647.08 204.58 -43.3578 204.58 521.835 21.6783 -54.9683 9.61076 -1204.17 GPRESSAVG: 1575700 648.861 210.105 -47.372 195.849 515.619 21.9508 -56.1812 2.49323 -1192.75 ENERGY: 1575700 6387.7382 12218.9301 5025.3847 243.2781 -113402.4008 1161.2081 1.4715 0.0000 35422.2109 -52942.1792 310.3474 -88364.3901 -52751.7377 308.7709 -11925.8931 214.1092 454337.9006 -11.7522 -9.4241 SMD 1575800 -22.1497 -6.58916 -10.8175 0 -0 30.3939 PRESSURE: 1575800 -11966.9 453.505 285.292 453.505 -11410.6 -151.649 271.696 -163.515 -13575.6 GPRESSURE: 1575800 660.703 199.632 167.662 154.462 576.062 -207.476 171.288 -231.166 -1309.63 PRESSAVG: 1575800 586.379 236.654 137.043 236.654 523.467 -62.3761 122.693 -76.6097 -1136.46 GPRESSAVG: 1575800 595.394 235.836 136.772 235.001 528.66 -53.6778 119.635 -76.9831 -1145.19 ENERGY: 1575800 6371.9179 12272.2908 5073.6843 238.0671 -113132.3476 952.2810 1.2158 0.0000 35270.9192 -52951.9714 309.0219 -88222.8906 -52758.4453 309.6401 -12317.7059 -24.2882 454611.7596 -8.8724 -7.0449 SMD 1575900 -21.8748 -6.65939 -10.8966 0 -0 35.8203 PRESSURE: 1575900 -11720.7 240.436 -112.202 240.436 -11847 442.19 -132.315 428.867 -13881.6 GPRESSURE: 1575900 649.644 28.9786 -6.6557 190.511 191.382 274.82 -144.027 124.339 -1648.46 PRESSAVG: 1575900 610.903 215.002 0.912741 215.002 530.459 -35.2756 -17.3527 -48.6154 -1154.38 GPRESSAVG: 1575900 606.31 203.382 9.22262 226.429 537.034 -30.4337 -19.6256 -50.2776 -1154.88 ENERGY: 1575900 6377.2927 12315.1323 5014.2576 265.0138 -113108.6565 939.1556 2.1750 0.0000 35192.5460 -53003.0835 308.3352 -88195.6295 -52815.8760 309.8116 -12483.0973 -269.1438 455578.0475 -4.3392 -3.8444 SMD 1576000 -22.1191 -7.58631 -11.0229 0 -0 44.5281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1576000 -11496.6 110.365 34.1473 110.365 -11668.1 -99.2269 18.4094 -114.024 -13325.7 GPRESSURE: 1576000 1120.56 104.442 -8.4849 -76.3175 734.333 -31.4976 10.7617 -150.895 -979.025 PRESSAVG: 1576000 821.907 84.4522 -8.37869 84.4522 513.228 67.3075 -25.7552 54.7983 -1353.82 GPRESSAVG: 1576000 818.881 100.762 -11.9268 82.597 512.682 63.2471 -18.21 53.6187 -1354.72 TIMING: 1576000 CPU: 36666.2, 0.0233073/step Wall: 36666.2, 0.0233073/step, 28.6421 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1576000 6447.1925 12157.7248 5013.8583 235.5557 -113202.9530 1134.2970 1.3888 0.0000 35201.0336 -53011.9024 308.4096 -88212.9360 -52829.3036 309.7644 -12163.4430 291.9558 454981.1535 -6.2286 -7.7185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1576000 WRITING COORDINATES TO DCD FILE AT STEP 1576000 WRITING COORDINATES TO RESTART FILE AT STEP 1576000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1576000 FINISHED WRITING RESTART VELOCITIES SMD 1576100 -22.1199 -8.01739 -10.445 0 -0 4.30546 PRESSURE: 1576100 -11640.2 214.959 -424.01 214.959 -12145.1 -267.299 -421.479 -275.161 -13685.5 GPRESSURE: 1576100 804.368 354.99 -466.118 29.849 501.807 -232.179 -220.965 -35.042 -1222.72 PRESSAVG: 1576100 809.881 124.647 -10.878 124.647 541.061 -40.3252 -16.0585 -52.3898 -1289.18 GPRESSAVG: 1576100 803.684 106.063 -3.99321 125.106 534.323 -41.572 -7.60049 -47.5511 -1290.96 ENERGY: 1576100 6307.5652 12353.0568 5081.1850 250.8099 -113333.6586 1081.1927 1.8663 0.0000 35287.0707 -52970.9121 309.1634 -88257.9828 -52780.8284 309.3061 -12490.2883 27.8184 455295.2127 20.5868 15.6820 SMD 1576200 -21.8713 -7.93999 -10.4726 0 -0 6.15637 PRESSURE: 1576200 -11064.7 127.548 283.176 127.548 -11318.3 -300.898 283.309 -311.425 -13827.9 GPRESSURE: 1576200 930.746 339.854 141.386 229.998 814.289 -252.592 89.7381 -314.321 -1344.07 PRESSAVG: 1576200 705.048 108.094 -26.6278 108.094 522.538 -167.913 -24.621 -176.43 -1336.97 GPRESSAVG: 1576200 696.131 113.558 -33.4581 103.401 515.296 -171.814 -27.7316 -182.801 -1330.26 ENERGY: 1576200 6376.4037 12119.4956 5078.1228 240.8331 -113604.5356 1387.1531 2.5433 0.0000 35419.7678 -52980.2161 310.3260 -88399.9839 -52790.6553 309.7938 -12070.2786 133.6550 455148.4624 -36.4626 -39.6102 LDB: ============= START OF LOAD BALANCING ============== 36715.2 LDB: ============== END OF LOAD BALANCING =============== 36715.2 SMD 1576300 -21.5518 -7.99989 -10.6442 0 -0 18.0093 PRESSURE: 1576300 -10838.3 325.966 -37.9321 325.966 -11255.2 -203.55 -30.7342 -210.58 -13500.7 GPRESSURE: 1576300 1101.88 372.897 -66.3915 361.074 898.859 -137.112 1.58722 -141.829 -1055.75 PRESSAVG: 1576300 786.4 141.017 104.087 141.017 637.89 10.5714 109.654 1.80465 -1368.03 GPRESSAVG: 1576300 794.919 147.56 109.908 142.96 640.373 7.619 108.454 2.16844 -1372.64 ENERGY: 1576300 6394.6718 12246.9509 4997.7217 257.0395 -113493.6206 1405.5417 2.7462 0.0000 35227.0843 -52961.8645 308.6378 -88188.9488 -52778.1981 309.3470 -11864.7533 314.9948 455166.0095 18.7530 20.8845 LDB: ============= START OF LOAD BALANCING ============== 36717.6 LDB: TIME 36717.6 LOAD: AVG 1.54222 MAX 1.60254 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2582 LDB: TIME 36717.6 LOAD: AVG 1.54222 MAX 1.60254 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2582 LDB: ============== END OF LOAD BALANCING =============== 36717.6 SMD 1576400 -21.5403 -8.01709 -10.5273 0 -0 9.81849 PRESSURE: 1576400 -11306.5 596.216 305.448 596.216 -11573.4 36.7622 315.754 33.5106 -13375.2 GPRESSURE: 1576400 599.069 343.857 306.979 363.945 484.626 -79.8115 302.525 -108.352 -1232.16 PRESSAVG: 1576400 696.011 115.905 6.47945 115.905 492.78 2.54579 10.6994 -0.877707 -1275.61 GPRESSAVG: 1576400 707.165 111.855 -1.07767 110.633 492.589 -2.61316 14.723 4.13634 -1274.48 ENERGY: 1576400 6362.7633 12290.1564 5077.6324 239.6874 -113366.1856 1239.0392 3.2135 0.0000 35256.4163 -52897.2771 308.8948 -88153.6934 -52716.7900 309.2544 -12085.0518 -49.4873 455736.2541 -28.9407 -24.9085 SMD 1576500 -21.5181 -7.81506 -10.3398 0 0 -3.28127 PRESSURE: 1576500 -11617.3 -34.9073 471.981 -34.9073 -11638.2 -123 485.423 -126.782 -13737.5 GPRESSURE: 1576500 273.49 175.916 399.103 263.392 370.551 -276.001 262.631 -228.201 -1744.39 PRESSAVG: 1576500 670.694 149.545 97.1189 149.545 579.524 -25.0173 109.885 -27.2429 -1182.88 GPRESSAVG: 1576500 661.763 148.232 96.883 155.882 587.754 -21.6108 99.4387 -27.6275 -1190.15 ENERGY: 1576500 6491.6070 12271.1685 5049.0640 237.2064 -113179.0398 1058.0696 3.5197 0.0000 35201.0685 -52867.3361 308.4099 -88068.4046 -52680.5651 310.0370 -12330.9857 -366.7820 456902.5038 22.4447 19.7903 SMD 1576600 -21.4393 -7.85741 -10.2862 0 0 -7.07457 PRESSURE: 1576600 -12165.3 -433.783 413.665 -433.783 -11948.8 174.618 423.976 172.131 -13572.9 GPRESSURE: 1576600 505.742 20.2733 94.0388 -61.9196 461.254 297.61 323.071 138.2 -1328.42 PRESSAVG: 1576600 705.997 39.2004 5.73035 39.2004 468.829 37.5789 15.7656 36.5236 -1129.2 GPRESSAVG: 1576600 714.718 44.7869 4.81407 38.3567 470.258 48.2515 13.8021 28.4616 -1126.65 ENERGY: 1576600 6341.5770 12306.8764 5086.5062 244.6803 -113366.1597 1162.8446 3.8343 0.0000 35353.7873 -52866.0535 309.7479 -88219.8409 -52674.1090 309.8498 -12562.3281 -120.4754 456788.8787 15.2075 19.4436 SMD 1576700 -21.3282 -8.11471 -10.1932 0 0 -13.6008 PRESSURE: 1576700 -11939.8 230.616 471.069 230.616 -12036.6 267.48 469.469 255.098 -13177.1 GPRESSURE: 1576700 681.683 117.329 324.042 197.372 583.386 256.286 367.347 153.059 -952.999 PRESSAVG: 1576700 725.179 55.3192 131.636 55.3192 422.409 -4.14378 137.51 -11.816 -1152.15 GPRESSAVG: 1576700 725.745 51.5789 127.711 48.496 415.994 -16.3545 139.52 -13.7614 -1152.03 ENERGY: 1576700 6434.3777 12246.7213 5004.0097 243.5728 -113316.2608 1275.3270 2.1503 0.0000 35318.6644 -52791.4375 309.4402 -88110.1019 -52609.3426 309.7844 -12384.5290 104.0233 455993.4860 -1.5201 -3.4290 SMD 1576800 -21.5483 -8.01532 -10.1778 0 0 -14.7466 PRESSURE: 1576800 -11042.4 348.05 -88.3221 348.05 -11255.7 325.906 -105.528 312.638 -13624.4 GPRESSURE: 1576800 1036.4 175.304 -144.226 136.178 865.411 -36.4765 -92.6521 202.945 -1476.01 PRESSAVG: 1576800 760.122 193.661 -56.3862 193.661 439.254 25.9772 -65.3131 12.4773 -1137.88 GPRESSAVG: 1576800 751.107 189.529 -48.165 197.358 433.961 26.8937 -71.1193 8.61903 -1140.47 ENERGY: 1576800 6471.7566 12152.6468 5033.1589 250.2632 -113217.6455 1182.7505 1.9074 0.0000 35323.9671 -52801.1951 309.4866 -88125.1622 -52617.0456 309.6777 -11974.1593 141.9356 456149.0520 20.4971 14.8646 SMD 1576900 -22.2939 -7.37326 -10.1657 0 0 -15.654 PRESSURE: 1576900 -11822.6 697.948 27.8941 697.948 -11593.7 455.577 17.6229 445.958 -13699.4 GPRESSURE: 1576900 353.969 547.953 58.622 271.236 300.639 65.083 -32.0181 150.18 -1579.45 PRESSAVG: 1576900 739.905 209.422 26.6726 209.422 599.702 146.569 12.1678 134.703 -1332.44 GPRESSAVG: 1576900 738.035 207.936 18.7874 215.321 603.512 148.734 19.859 141.428 -1328.8 ENERGY: 1576900 6341.7700 12256.5619 5039.4573 245.3564 -113268.8467 1096.9195 1.0576 0.0000 35377.1533 -52910.5708 309.9526 -88287.7241 -52724.0481 309.6986 -12371.9140 -308.2822 456277.7156 2.3890 4.2473 SMD 1577000 -22.1408 -7.66686 -10.678 0 -0 19.8739 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1577000 -11461.2 287.81 -58.8742 287.81 -10946.3 -20.228 -64.5105 -14.5337 -13923 GPRESSURE: 1577000 734.122 200.17 -64.3825 240.317 815.968 -122.818 -49.8322 26.6508 -1624.95 PRESSAVG: 1577000 728.712 212.407 -41.4292 212.407 560.22 87.2793 -46.256 83.3703 -1271.91 GPRESSAVG: 1577000 736.601 219.512 -40.7396 206.754 561.96 91.7054 -46.8727 81.0778 -1271.88 TIMING: 1577000 CPU: 36689.5, 0.023286/step Wall: 36689.5, 0.023286/step, 28.6095 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1577000 6374.9032 12206.1169 5064.1218 242.8448 -113309.7385 1104.8919 0.5976 0.0000 35413.8210 -52902.4413 310.2739 -88316.2623 -52707.4192 309.7474 -12110.1686 -24.9517 455150.8065 5.6747 8.8921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1577000 WRITING COORDINATES TO DCD FILE AT STEP 1577000 WRITING COORDINATES TO RESTART FILE AT STEP 1577000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1577000 FINISHED WRITING RESTART VELOCITIES SMD 1577100 -21.4326 -7.78001 -10.9003 0 -0 35.2471 PRESSURE: 1577100 -11383.9 317.863 160.724 317.863 -11455.2 -14.649 152.483 -2.88246 -13084.6 GPRESSURE: 1577100 1028.88 254.375 232.821 184.753 678.223 100.39 189.25 183.137 -912.832 PRESSAVG: 1577100 753.861 208.409 -35.9847 208.409 530.891 75.0463 -45.987 84.5028 -1224.45 GPRESSAVG: 1577100 757.178 207.4 -35.006 210.249 534.476 87.6194 -56.0343 89.1057 -1227 ENERGY: 1577100 6418.5416 12162.5943 5014.0428 231.6657 -113160.2511 1192.8528 1.9884 0.0000 35254.5247 -52884.0409 308.8782 -88138.5656 -52698.1561 309.9349 -11974.5641 264.7574 455109.7211 20.1003 21.5497 SMD 1577200 -21.605 -7.20468 -10.8211 0 -0 29.6712 PRESSURE: 1577200 -11858.5 577.072 148.027 577.072 -11439.8 -74.8802 130.145 -70.0327 -13367.4 GPRESSURE: 1577200 298.351 491.149 50.2513 393.935 582.789 -118.449 -89.8641 93.4742 -1237.9 PRESSAVG: 1577200 740.219 131.939 59.9552 131.939 396.371 58.6923 47.2376 67.8702 -1217.4 GPRESSAVG: 1577200 735.208 123.443 65.2535 134.452 394.752 41.059 52.193 81.1172 -1211.8 ENERGY: 1577200 6468.5190 12246.9228 5061.8246 241.0641 -113259.9223 1111.5158 1.7549 0.0000 35212.9197 -52915.4015 308.5137 -88128.3212 -52733.6196 309.6556 -12221.8732 -118.9210 456246.9481 -26.9354 -27.2798 SMD 1577300 -22.4894 -7.22337 -10.8645 0 -0 32.6235 PRESSURE: 1577300 -11366.9 -231.894 50.2238 -231.894 -11787.5 146.911 27.7788 151.048 -13389.3 GPRESSURE: 1577300 824.547 -55.8409 -29.3478 -28.4842 340.405 82.9444 -53.1188 84.0878 -1437.34 PRESSAVG: 1577300 794.745 68.8233 13.9509 68.8233 403.282 65.74 -3.1455 68.083 -1139.95 GPRESSAVG: 1577300 795.434 77.9129 15.9484 67.8521 410.059 70.7374 2.68463 53.7861 -1144.26 ENERGY: 1577300 6513.3464 12199.8112 5103.9720 245.5994 -113662.2341 1449.5621 1.6075 0.0000 35233.7712 -52914.5642 308.6964 -88148.3355 -52737.6113 309.4914 -12181.2462 -90.7976 455504.1337 19.3602 20.4113 SMD 1577400 -22.1464 -7.66262 -10.9565 0 -0 38.9438 PRESSURE: 1577400 -11198.6 119.741 -140.619 119.741 -11667.6 302.203 -153.812 305.162 -13272.2 GPRESSURE: 1577400 999.253 243.319 71.5637 152.099 678.039 156.766 -85.6497 174.43 -1033.51 PRESSAVG: 1577400 813.223 81.6926 36.9882 81.6926 429.302 52.2176 17.9087 56.5164 -1206.92 GPRESSAVG: 1577400 810.488 82.0017 34.6849 81.0934 425.102 48.4595 19.2791 60.3591 -1206.54 ENERGY: 1577400 6368.7594 12288.9836 5066.4603 252.0032 -113244.0092 1233.7054 0.8235 0.0000 35127.3351 -52905.9388 307.7639 -88033.2739 -52721.7580 309.5161 -12046.1278 214.5930 455439.3833 11.8676 9.6825 SMD 1577500 -22.034 -7.47134 -10.8274 0 -0 29.9027 PRESSURE: 1577500 -11327.3 306.103 107.584 306.103 -12142.4 56.0156 103.639 60.1532 -13452.3 GPRESSURE: 1577500 700.354 334.833 -76.1736 72.5078 265.05 -82.0278 117.502 28.5555 -1339.42 PRESSAVG: 1577500 709.704 139.653 93.0619 139.653 431.983 55.7165 85.048 61.0271 -1212.43 GPRESSAVG: 1577500 710.91 154.915 85.5368 139.203 432.567 64.5597 87.9803 55.9955 -1210.02 ENERGY: 1577500 6426.3782 12119.5175 5035.4944 239.5831 -113145.3897 960.5895 0.2485 0.0000 35476.9989 -52886.5796 310.8274 -88363.5785 -52699.7083 309.6699 -12307.3574 -124.6730 456593.4407 -23.5795 -22.1826 SMD 1577600 -22.3431 -7.51829 -10.5862 0 -0 13.076 PRESSURE: 1577600 -11181.6 -41.5461 37.2107 -41.5461 -11738.2 91.1707 24.4403 83.3368 -13044.3 GPRESSURE: 1577600 572.815 59.1835 203.565 -11.2335 151.894 -17.4289 56.391 -40.3678 -1134.64 PRESSAVG: 1577600 841.8 151.963 43.8465 151.963 367.523 41.0205 34.4295 39.2135 -1106.43 GPRESSAVG: 1577600 841.115 136.277 51.2476 161.958 354.407 35.5187 28.5241 36.355 -1101.14 ENERGY: 1577600 6306.9267 12305.1499 5026.5926 249.8369 -113245.0789 1031.1085 0.4968 0.0000 35412.1595 -52912.8081 310.2593 -88324.9676 -52722.3034 310.3170 -11988.0492 -136.6441 455698.8357 34.2986 31.4599 SMD 1577700 -22.5828 -7.60886 -10.502 0 -0 7.15549 PRESSURE: 1577700 -11075.6 -231.367 79.8277 -231.367 -11905.3 -129.248 62.6269 -135.459 -12898.1 GPRESSURE: 1577700 1098.16 -33.0844 88.6856 -0.999973 272.59 148.393 103.813 -41.8061 -1010.21 PRESSAVG: 1577700 727.634 85.3579 64.0654 85.3579 383.864 6.86972 49.0162 -1.19326 -1104.38 GPRESSAVG: 1577700 725.857 83.7234 61.5208 76.8787 395.981 12.3452 46.4212 3.2315 -1108.92 ENERGY: 1577700 6310.6859 12267.7641 5055.4553 259.7494 -113453.2734 1230.3878 0.7632 0.0000 35382.7617 -52945.7059 310.0018 -88328.4677 -52765.9814 310.2599 -11959.6799 120.1798 455818.6053 2.3721 4.3055 SMD 1577800 -22.2239 -7.48337 -11.0603 0 -0 45.8757 PRESSURE: 1577800 -11543 -8.7772 -127.996 -8.7772 -12205.2 -229.568 -143.355 -225.274 -13754.3 GPRESSURE: 1577800 812.144 84.616 -83.6241 115.07 136.897 112.029 -56.9632 -11.2586 -1575.22 PRESSAVG: 1577800 923.996 207.371 -28.2389 207.371 274.81 14.2321 -43.9295 15.4123 -1157.57 GPRESSAVG: 1577800 931.813 198.461 -29.7633 206.971 275.477 18.4444 -47.7502 7.1025 -1159.39 ENERGY: 1577800 6388.0420 12317.2963 5067.6296 260.5584 -113218.0450 1058.7160 1.0468 0.0000 35232.7251 -52892.0306 308.6872 -88124.7558 -52698.0129 310.1948 -12500.8361 -208.7279 456338.8749 13.7470 15.9656 SMD 1577900 -21.9074 -6.84129 -11.0807 0 -0 47.2231 PRESSURE: 1577900 -11443.3 57.1178 -357.894 57.1178 -11583.2 -128.985 -363.856 -126.374 -13212.1 GPRESSURE: 1577900 758.11 215.61 -275.797 214.981 425.784 -272.438 -202.415 30.5491 -1086.05 PRESSAVG: 1577900 916.974 170.645 82.3498 170.645 224.638 -79.5995 67.3589 -74.2234 -1083.25 GPRESSAVG: 1577900 907.837 183.298 84.442 159.731 219.225 -91.4098 69.8568 -52.419 -1079.27 ENERGY: 1577900 6413.3038 12342.1757 5057.2491 266.6840 -113182.9256 1003.7384 1.0460 0.0000 35232.2512 -52866.4773 308.6831 -88098.7285 -52680.0229 310.1769 -12079.5413 32.6159 454933.9632 19.4522 15.9292 SMD 1578000 -22.082 -7.34138 -10.6005 0 -0 13.7891 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1578000 -10925.2 -136.966 -398.068 -136.966 -11605.3 189.651 -405.59 198.835 -13368.2 GPRESSURE: 1578000 1391.13 -118.114 -213.57 -107.336 478.275 -110.458 -133.773 159.991 -888.98 PRESSAVG: 1578000 811.455 44.5268 -64.2906 44.5268 370.882 33.3349 -71.9521 36.3677 -1263.15 GPRESSAVG: 1578000 813.707 47.1443 -50.311 55.2498 369.648 33.7493 -67.5066 16.1972 -1257.53 TIMING: 1578000 CPU: 36712.7, 0.0232228/step Wall: 36712.7, 0.0232228/step, 28.5253 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1578000 6387.9797 12226.8738 5116.6229 256.7414 -113228.0353 1003.1246 0.4403 0.0000 35524.1957 -52712.0569 311.2409 -88236.2526 -52532.2776 309.9220 -11966.2334 326.8093 454712.8841 -26.9360 -24.7255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1578000 WRITING COORDINATES TO DCD FILE AT STEP 1578000 WRITING COORDINATES TO RESTART FILE AT STEP 1578000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1578000 FINISHED WRITING RESTART VELOCITIES SMD 1578100 -22.162 -7.53937 -10.1794 0 0 -15.5342 PRESSURE: 1578100 -11541.6 188.732 156.276 188.732 -11989.1 269.605 153.472 270.821 -13498.7 GPRESSURE: 1578100 589.973 84.1033 302.239 96.0716 251.772 117.546 338.654 123.488 -1250.23 PRESSAVG: 1578100 834.772 114.443 49.1572 114.443 491.781 -32.1361 42.1172 -26.161 -1260.37 GPRESSAVG: 1578100 832.607 103.284 34.1084 111.324 501.884 -39.3283 43.5766 -17.0858 -1266.86 ENERGY: 1578100 6412.1108 12322.7410 5024.8499 243.7942 -113105.2165 1094.0287 0.4484 0.0000 35348.0924 -52659.1510 309.6980 -88007.2434 -52476.5682 310.6415 -12343.1273 -136.1608 455546.5512 22.0605 22.5425 SMD 1578200 -22.2225 -7.67833 -10.404 0 -0 0.000693427 PRESSURE: 1578200 -11712.9 4.03506 -250.573 4.03506 -11882.8 -79.8942 -254.317 -83.3953 -12935.5 GPRESSURE: 1578200 469.288 288 -238.387 165.874 444.607 -95.5242 -215.555 106.549 -1046.48 PRESSAVG: 1578200 839.593 112.347 81.9762 112.347 395.178 18.133 80.3742 18.5075 -1155.99 GPRESSAVG: 1578200 827.931 120.578 87.7978 113.381 395.087 26.7369 79.8118 23.1753 -1154.98 ENERGY: 1578200 6478.1986 12230.1325 5052.7371 250.5988 -113218.5975 1002.7753 0.9406 0.0000 35519.3032 -52683.9115 311.1980 -88203.2147 -52498.7927 309.9959 -12177.0762 -44.1944 455896.8119 26.2599 22.6781 SMD 1578300 -21.813 -7.70543 -10.8792 0 -0 32.9452 PRESSURE: 1578300 -11422.9 37.0571 -40.2069 37.0571 -11390.7 -170.938 -60.7828 -178.911 -12650.7 GPRESSURE: 1578300 952.361 117.787 42.0355 71.3049 815.592 27.3024 20.0402 -19.9228 -733.333 PRESSAVG: 1578300 746.108 85.5891 66.6302 85.5891 327.062 -3.77843 53.673 -11.7599 -1086.7 GPRESSAVG: 1578300 758.243 88.1756 65.8374 81.4039 323.598 -3.20578 57.2644 -18.9944 -1092.89 ENERGY: 1578300 6366.7686 12386.8726 5048.1353 245.3160 -113140.1818 1122.9526 1.8899 0.0000 35238.5643 -52729.6826 308.7384 -87968.2469 -52551.3883 309.7721 -11821.4592 344.8733 456314.2608 -4.5111 -3.6824 SMD 1578400 -21.9285 -7.75901 -10.5935 0 -0 13.0279 PRESSURE: 1578400 -11236 36.0418 -15.0769 36.0418 -11849.8 -212.379 -33.4708 -217.029 -13315.2 GPRESSURE: 1578400 725.017 46.2368 -65.0096 -77.1448 390.629 -230.885 18.1956 -97.5808 -1157.03 PRESSAVG: 1578400 790.499 111.096 -5.34536 111.096 314.097 -108.769 -27.7961 -113.488 -1188.66 GPRESSAVG: 1578400 793.941 105.477 -8.93693 110.503 319.231 -121.579 -33.8438 -104.613 -1187.23 ENERGY: 1578400 6355.9323 12224.0444 5081.0505 251.9114 -112942.9876 1112.1592 0.8100 0.0000 35164.3360 -52752.7438 308.0880 -87917.0798 -52573.9199 310.2487 -12133.6631 -13.7947 456280.5522 -28.0205 -24.6854 SMD 1578500 -22.4522 -7.8303 -10.3527 0 0 -3.77566 PRESSURE: 1578500 -11221 -218.096 -131.193 -218.096 -12042.9 -119.266 -140.416 -121.121 -12610.8 GPRESSURE: 1578500 887.053 -42.7567 -69.0518 -155.832 405.836 112.92 -62.3768 -117.484 -629.444 PRESSAVG: 1578500 662.995 77.757 -19.3221 77.757 481.888 32.909 -32.4504 27.1257 -1059.86 GPRESSAVG: 1578500 655.715 63.5318 -16.1428 74.3437 472.869 43.003 -32.4723 18.2387 -1053.29 ENERGY: 1578500 6356.6489 12292.7482 5050.9715 236.0941 -113213.1626 1161.9428 0.3027 0.0000 35351.1156 -52763.3389 309.7245 -88114.4545 -52584.5164 309.7458 -11958.2445 221.1482 455464.6899 28.3428 25.0984 SMD 1578600 -22.1727 -7.78249 -10.2815 0 0 -8.79114 PRESSURE: 1578600 -12031.4 -23.5115 -141.634 -23.5115 -12828.8 123.555 -145.54 126.53 -12991.4 GPRESSURE: 1578600 194.091 85.822 -38.1762 17.7662 -259.958 -35.6159 163.92 117.145 -1304.94 PRESSAVG: 1578600 668.656 0.874254 -8.12959 0.874254 375.799 25.3031 -13.5022 25.6211 -1068.63 GPRESSAVG: 1578600 665.577 12.6455 -13.7981 2.74156 377.04 17.1045 -5.85052 26.7804 -1069.44 ENERGY: 1578600 6413.0944 12374.5827 5076.6817 255.9439 -113263.2356 1070.8952 0.4462 0.0000 35415.9441 -52655.6474 310.2925 -88071.5915 -52469.4651 310.0574 -12617.1920 -456.9364 455562.9242 -8.0580 -8.9400 SMD 1578700 -21.1167 -8.29759 -10.5229 0 -0 7.91687 PRESSURE: 1578700 -11277.3 281.688 -206.139 281.688 -12384.3 -156.998 -220.581 -145.064 -13154.5 GPRESSURE: 1578700 729.283 92.4923 -58.1732 173.848 144.459 -124.587 -33.5793 -140.92 -1339.08 PRESSAVG: 1578700 806.13 66.6335 53.4933 66.6335 327.017 -15.3271 43.6817 -6.63145 -1065.15 GPRESSAVG: 1578700 816.045 70.4661 57.4389 66.593 325.716 -3.28183 43.5989 -12.2164 -1068.84 ENERGY: 1578700 6318.9966 12341.5270 5091.3775 248.9239 -112983.4361 996.0076 1.0422 0.0000 35374.9466 -52610.6146 309.9333 -87985.5612 -52417.6023 310.5920 -12272.0514 -155.1139 455645.4379 22.6644 24.3079 SMD 1578800 -20.9634 -7.99622 -11.0126 0 -0 41.8646 PRESSURE: 1578800 -11141.7 44.114 -353.832 44.114 -11806.4 -184.113 -383.574 -169.638 -12843.7 GPRESSURE: 1578800 769.984 104.818 -145.739 224.068 537.774 -232.903 -43.1616 -126.069 -657.484 PRESSAVG: 1578800 781.047 80.0176 9.75113 80.0176 388.858 -23.4511 -8.76499 -8.20392 -1171.19 GPRESSAVG: 1578800 775.419 79.2714 9.4136 74.7897 386.93 -24.6713 -2.52669 -6.07817 -1166.05 ENERGY: 1578800 6374.0870 12247.8313 5041.5866 273.7353 -113257.6889 1211.7800 2.4033 0.0000 35467.1874 -52639.0780 310.7414 -88106.2654 -52454.2232 310.4920 -11930.6128 216.7577 455575.9756 -0.4291 -1.2352 SMD 1578900 -21.7743 -7.8979 -11.2335 0 -0 57.1463 PRESSURE: 1578900 -11589.9 236.004 82.8069 236.004 -11573 3.6573 62.805 14.647 -12593.9 GPRESSURE: 1578900 342.542 21.2487 231.769 231.741 488.293 -115.522 318.381 -61.9155 -916.946 PRESSAVG: 1578900 637.744 147.083 22.553 147.083 358.752 20.5713 -1.44778 34.7238 -1009.64 GPRESSAVG: 1578900 642.842 142.376 27.9857 161.557 366.658 15.9053 -8.0853 40.3207 -1010.49 ENERGY: 1578900 6391.5173 12356.9239 5080.5423 277.6134 -112880.9896 971.4191 1.2924 0.0000 35198.8466 -52602.8346 308.3904 -87801.6813 -52422.4876 310.4394 -11918.9428 -28.7036 456623.7100 -4.3808 -0.3286 SMD 1579000 -21.7147 -8.18664 -10.8275 0 -0 28.868 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1579000 -11387.2 -64.7457 -282.902 -64.7457 -11359 -117.036 -306.161 -111.976 -13331.1 GPRESSURE: 1579000 953.836 5.20721 -160.91 36.4173 780.828 -113.679 -217.72 -84.6563 -822.906 PRESSAVG: 1579000 682.674 168.668 23.4009 168.668 355.479 20.8601 1.93293 24.8017 -1053.18 GPRESSAVG: 1579000 674.742 177.639 17.6718 161.629 358.453 17.0011 0.629799 16.9093 -1047.96 TIMING: 1579000 CPU: 36735.9, 0.0231768/step Wall: 36735.9, 0.0231768/step, 28.4624 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1579000 6498.9143 12229.1478 5097.6426 236.1824 -112929.9595 1065.6176 1.7059 0.0000 35197.4092 -52603.3397 308.3778 -87800.7489 -52424.3116 309.9317 -12025.7373 303.9191 455218.4684 -5.0099 -4.9220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1579000 WRITING COORDINATES TO DCD FILE AT STEP 1579000 WRITING COORDINATES TO RESTART FILE AT STEP 1579000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1579000 FINISHED WRITING RESTART VELOCITIES SMD 1579100 -20.933 -8.26915 -10.6484 0 -0 16.3547 PRESSURE: 1579100 -12132.6 55.4008 233.183 55.4008 -11630.4 -93.635 220.7 -93.1585 -14465.8 GPRESSURE: 1579100 344.953 199.327 158.448 43.8662 356.254 -36.1149 143.278 180.637 -2095.82 PRESSAVG: 1579100 628.878 124.48 -37.8562 124.48 623.5 12.3163 -52.9014 16.2181 -1228.85 GPRESSAVG: 1579100 629.507 125.428 -36.0267 129.113 609.843 22.2501 -61.4104 19.3508 -1238.24 ENERGY: 1579100 6491.4996 12427.5579 5084.2381 245.6272 -112874.9217 948.2391 2.1393 0.0000 35138.5258 -52537.0945 307.8619 -87675.6204 -52352.6897 310.4057 -12742.9170 -464.8703 456633.0244 7.8418 0.3702 SMD 1579200 -21.0925 -7.97306 -10.4686 0 -0 3.79564 PRESSURE: 1579200 -11279.9 327.878 -38.0633 327.878 -11365.2 202.686 -51.1455 213.666 -12871.9 GPRESSURE: 1579200 1027.75 212.939 10.9369 281.771 671.458 132.611 -28.3456 222.352 -677.107 PRESSAVG: 1579200 588.293 54.2929 -68.4051 54.2929 400.3 -13.964 -82.726 -8.60246 -1100.29 GPRESSAVG: 1579200 587.822 56.6026 -56.1803 57.5693 409.076 -17.3207 -82.926 -3.07082 -1108.43 ENERGY: 1579200 6418.1319 12224.1634 5015.4639 269.5875 -113081.9087 1048.3904 1.8202 0.0000 35447.8233 -52656.5281 310.5718 -88104.3514 -52473.7352 310.1296 -11839.0199 340.7008 455855.1664 -37.2319 -37.1787 SMD 1579300 -22.1845 -7.67844 -10.4131 0 0 -0.133541 PRESSURE: 1579300 -11314.8 91.572 295.883 91.572 -11974.4 -135.971 288.972 -125.889 -13073.5 GPRESSURE: 1579300 802.538 124.01 13.926 88.9283 314.826 -193.941 77.7135 -158.345 -1022.42 PRESSAVG: 1579300 669.938 91.0432 -53.2974 91.0432 476.536 -46.7701 -63.5512 -35.8 -1137.98 GPRESSAVG: 1579300 664.736 87.0969 -68.2642 86.8207 476 -46.6618 -53.0916 -36.5273 -1129.95 ENERGY: 1579300 6383.8811 12369.1578 5050.7512 245.7550 -113329.8798 1331.3658 1.6293 0.0000 35096.9833 -52850.3563 307.4979 -87947.3396 -52660.8088 310.1035 -12120.8889 31.6489 455801.1686 2.8326 3.5947 SMD 1579400 -22.0498 -7.11546 -10.7367 0 -0 22.2843 PRESSURE: 1579400 -10957.5 -123.751 246.252 -123.751 -11427.8 -6.56273 229.137 4.25412 -12840.7 GPRESSURE: 1579400 832.221 67.4331 140.516 -97.8791 548.053 43.657 20.8119 -252.91 -815.343 PRESSAVG: 1579400 643.509 133.517 55.4508 133.517 481.629 -12.71 40.6024 -1.49192 -1095.18 GPRESSAVG: 1579400 651.418 131.849 52.6577 136.565 480.227 -9.17708 33.3603 -7.18948 -1097.14 ENERGY: 1579400 6341.7642 12244.2246 4994.5543 248.4556 -113372.6496 1257.5033 0.9702 0.0000 35456.1333 -52829.0442 310.6446 -88285.1775 -52639.8525 309.8398 -11741.9996 188.3104 455990.4415 9.9855 11.5010 SMD 1579500 -22.1277 -7.01186 -11.0089 0 -0 41.1257 PRESSURE: 1579500 -11144.3 103.979 291.136 103.979 -11844.2 -3.96364 283.051 0.50096 -13452.4 GPRESSURE: 1579500 523.895 435.523 76.022 141.985 71.0573 -38.0802 87.5545 71.9829 -1657.75 PRESSAVG: 1579500 761.438 123.754 -4.87043 123.754 406.924 -40.9329 -15.6899 -34.0133 -1153.69 GPRESSAVG: 1579500 756.518 120.595 -5.2068 128.871 407.982 -47.2454 -14.9195 -38.3403 -1151.96 ENERGY: 1579500 6383.2395 12266.8484 5008.2510 228.5740 -113245.8044 1043.3298 0.6672 0.0000 35524.6401 -52790.2545 311.2448 -88314.8946 -52604.1792 309.8290 -12146.9815 -354.2659 456169.4080 4.8915 4.1813 SMD 1579600 -22.0286 -7.29082 -11.0397 0 -0 43.1976 PRESSURE: 1579600 -10665.5 114.612 241.237 114.612 -11525.2 122.227 242.087 125.879 -13503.1 GPRESSURE: 1579600 1346.65 293.011 40.2237 249.396 626.195 78.2272 105.728 69.5041 -1145.82 PRESSAVG: 1579600 767.281 145.581 -7.32823 145.581 403.007 -35.3387 -12.9822 -30.6939 -1230.25 GPRESSAVG: 1579600 785.2 152.534 3.53865 133.81 407.074 -28.9814 -10.0789 -20.7862 -1231.81 ENERGY: 1579600 6389.8454 12343.4807 5062.3332 240.6395 -113561.6232 1497.4309 0.9474 0.0000 35216.7978 -52810.1482 308.5477 -88026.9461 -52623.3304 310.0285 -11897.9475 275.6763 455186.6287 -19.9865 -13.1772 SMD 1579700 -22.0234 -7.69683 -10.6438 0 -0 15.6157 PRESSURE: 1579700 -11365.7 71.8078 -115.698 71.8078 -11347.6 -4.31245 -109.754 -0.445213 -13749.6 GPRESSURE: 1579700 1029.18 256.352 -9.06967 102.034 743.864 -29.2226 -14.4813 -140.225 -1242.68 PRESSAVG: 1579700 747.431 237.16 -82.5294 237.16 430.536 88.2545 -75.1642 91.3573 -1188.05 GPRESSAVG: 1579700 750.954 233.48 -86.3322 231.068 434.119 77.1906 -67.8343 83.0217 -1191.11 ENERGY: 1579700 6355.1189 12304.0139 5025.6326 251.4579 -113421.2287 1299.1091 1.1189 0.0000 35319.1340 -52865.6435 309.4443 -88184.7774 -52683.5079 309.8871 -12154.3063 176.7889 455844.9050 -3.3622 -2.0111 SMD 1579800 -21.648 -7.17323 -10.3113 0 0 -7.5545 PRESSURE: 1579800 -11575.4 -146.273 -123.355 -146.273 -11516 165.422 -118.558 161.024 -13340.7 GPRESSURE: 1579800 995.763 -87.7296 15.135 -29.1654 1090.29 407.731 -122.323 171.795 -1083.84 PRESSAVG: 1579800 753.145 82.3275 -3.02723 82.3275 386.973 -15.2967 1.88026 -16.0622 -1158.9 GPRESSAVG: 1579800 741.972 86.1064 -8.31454 89.2526 387.162 -11.6675 -7.9387 -16.369 -1157.76 ENERGY: 1579800 6356.1497 12304.7680 5071.5582 265.0016 -113427.4937 1308.7871 1.0607 0.0000 35282.2093 -52837.9591 309.1208 -88120.1684 -52656.4333 309.6038 -12144.0504 334.0727 455666.5771 -6.2613 -9.5411 SMD 1579900 -21.9766 -7.05703 -10.8816 0 -0 32.0035 PRESSURE: 1579900 -11013.9 244.194 -372.944 244.194 -12221.7 183.395 -363.234 176.768 -12458 GPRESSURE: 1579900 1379.72 -77.6172 -208.402 -85.3246 533.628 149.684 -50.5679 182.41 -601.995 PRESSAVG: 1579900 632.481 58.1194 40.8543 58.1194 389.432 89.2854 46.2643 82.5561 -1059.73 GPRESSAVG: 1579900 635.176 45.5187 43.0819 53.7589 390.331 96.1649 48.549 82.3788 -1060.53 ENERGY: 1579900 6383.1870 12388.7560 4996.7190 241.9816 -113497.6727 1552.4705 1.6729 0.0000 35134.6888 -52798.1968 307.8283 -87932.8856 -52620.3563 309.9552 -11897.8649 437.1162 455893.5330 -12.6067 -11.6735 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1580000 -21.5296 -7.24038 -10.9026 0 -0 33.391 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1580000 -12117.5 32.5838 155.53 32.5838 -12002.3 86.9587 150.146 85.8921 -13752.9 GPRESSURE: 1580000 414.689 53.3266 161.132 28.3711 250.023 2.7944 21.5316 163.903 -1714.48 PRESSAVG: 1580000 732.798 68.3276 -9.08101 68.3276 432.47 114.098 -4.81376 108.155 -1096.51 GPRESSAVG: 1580000 726.322 76.9786 -10.2974 73.9917 424.66 105.301 -11.1288 114.303 -1096.9 TIMING: 1580000 CPU: 36759.1, 0.0232266/step Wall: 36759.1, 0.0232266/step, 28.5171 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580000 6356.8370 12295.2463 4986.6259 220.3414 -113196.7771 1175.5643 0.6856 0.0000 35363.1371 -52798.3395 309.8298 -88161.4766 -52615.8813 309.6421 -12624.2175 -349.9216 456172.3311 22.9196 18.0272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1580000 WRITING COORDINATES TO DCD FILE AT STEP 1580000 WRITING COORDINATES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART VELOCITIES SMD 1580100 -21.6575 -7.59098 -10.7052 0 -0 19.6066 PRESSURE: 1580100 -11599.6 30.3186 401.65 30.3186 -12098.6 -17.3778 399.773 -17.755 -13662.1 GPRESSURE: 1580100 586.301 -95.8273 378.531 176.836 261.421 48.2637 265.04 64.5846 -1469.16 PRESSAVG: 1580100 754.815 97.8135 77.6012 97.8135 377.631 83.5235 71.0363 81.5578 -1109.04 GPRESSAVG: 1580100 757.86 99.8979 72.6924 104.867 374.298 90.1461 68.983 69.9075 -1109.35 ENERGY: 1580100 6386.9940 12329.2823 5007.6873 242.8057 -113229.6787 1251.7218 1.0477 0.0000 35262.4168 -52747.7229 308.9474 -88010.1398 -52555.7481 309.9635 -12453.4432 -207.1476 455883.7711 7.8021 7.6036 SMD 1580200 -21.9047 -7.71432 -10.8004 0 -0 26.155 PRESSURE: 1580200 -10980.2 471.943 319.923 471.943 -11635.7 95.041 298.527 92.8654 -12419.7 GPRESSURE: 1580200 1204.93 288.084 131.48 396.605 822.727 126.105 117.617 117.753 -426.5 PRESSAVG: 1580200 640.187 160.587 139.509 160.587 375.46 61.7592 129.24 60.1928 -1020.24 GPRESSAVG: 1580200 637.612 159.063 143.962 149.712 378.664 57.1029 128 62.0807 -1012.01 ENERGY: 1580200 6322.9218 12297.0803 5059.9083 241.1683 -113526.6228 1417.0487 2.4756 0.0000 35399.7649 -52786.2550 310.1507 -88186.0198 -52599.0314 309.9182 -11678.5259 533.7197 453743.3379 -1.5297 1.4237 LDB: ============= START OF LOAD BALANCING ============== 36808.2 LDB: ============== END OF LOAD BALANCING =============== 36808.2 SMD 1580300 -21.6856 -7.48205 -11.0207 0 -0 41.3887 PRESSURE: 1580300 -11140.1 -70.6382 129.457 -70.6382 -11076.4 237.991 110.672 234.18 -12682.1 GPRESSURE: 1580300 933.485 14.9727 52.3534 -146.418 768.276 6.16039 -39.3424 21.6229 -603.071 PRESSAVG: 1580300 565.829 212.373 79.9166 212.373 362.551 159.595 59.3275 157.035 -1014.37 GPRESSAVG: 1580300 571.86 207.629 87.5855 217.074 359.471 160.085 66.1313 169.277 -1019.86 ENERGY: 1580300 6366.1769 12468.1707 5044.5755 263.5641 -113363.4750 1301.1892 2.9747 0.0000 35232.0214 -52684.8026 308.6811 -87916.8239 -52507.9482 310.5364 -11632.8547 366.2300 454462.9001 -28.6640 -29.5089 LDB: ============= START OF LOAD BALANCING ============== 36810.5 LDB: TIME 36810.5 LOAD: AVG 1.53877 MAX 1.57629 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.256 LDB: TIME 36810.5 LOAD: AVG 1.53877 MAX 1.57629 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.256 LDB: ============== END OF LOAD BALANCING =============== 36810.5 SMD 1580400 -21.4705 -7.72346 -10.6026 0 -0 12.2677 PRESSURE: 1580400 -11390.6 190.953 343.388 190.953 -12152.8 431.331 328.772 416.329 -13365.9 GPRESSURE: 1580400 675.204 137.159 265.853 192.562 201.238 201.167 -17.2086 331.764 -1105.55 PRESSAVG: 1580400 698.886 108.439 122.634 108.439 465.545 119.55 104.513 108.412 -1177.13 GPRESSAVG: 1580400 690.435 105.985 112.909 105.734 476.338 120.667 103.762 96.2902 -1172.71 ENERGY: 1580400 6311.3531 12310.0930 5009.9929 263.8560 -113049.4873 1099.6670 4.0549 0.0000 35346.3621 -52704.1083 309.6828 -88050.4704 -52521.9532 310.8169 -12303.0844 -76.3685 456186.9992 -4.2334 -1.9780 SMD 1580500 -21.341 -8.37073 -10.7025 0 -0 19.1442 PRESSURE: 1580500 -11549.8 217.206 232.917 217.206 -11937.9 320.344 224.486 314.922 -13669.3 GPRESSURE: 1580500 569.63 82.7859 224.819 210.908 293.25 -194.268 121.73 58.1154 -1513.51 PRESSAVG: 1580500 814.268 142.638 49.4057 142.638 406.323 69.4784 39.3154 58.5079 -1128.34 GPRESSAVG: 1580500 821.028 140.967 53.0296 158.258 408.207 69.4557 46.9132 69.2967 -1130.16 ENERGY: 1580500 6429.4008 12346.5089 5012.5254 256.7005 -113427.9525 1243.7094 2.2606 0.0000 35488.8739 -52647.9729 310.9314 -88136.8468 -52459.1028 310.6077 -12385.6625 -216.8757 456420.9511 30.7512 33.0250 SMD 1580600 -21.5689 -8.39945 -10.7192 0 -0 20.2318 PRESSURE: 1580600 -11329.7 280.843 204.743 280.843 -11702.1 66.4529 196.13 69.1546 -12642.7 GPRESSURE: 1580600 938.157 162.085 189.328 145.833 610.255 -72.3028 47.6931 -121.776 -425.253 PRESSAVG: 1580600 744.146 160.476 68.2899 160.476 420.485 49.5469 61.325 47.0519 -1176.11 GPRESSAVG: 1580600 749.491 166.568 63.9115 157.364 412.727 52.4046 58.5295 49.5007 -1181.07 ENERGY: 1580600 6235.4245 12279.4890 5069.5512 240.6632 -113165.4774 1233.4106 0.7434 0.0000 35482.2641 -52623.9313 310.8735 -88106.1955 -52435.9891 310.6093 -11891.4875 374.3864 455849.4015 -3.8251 -6.2828 SMD 1580700 -21.7621 -7.68957 -10.5979 0 -0 11.7359 PRESSURE: 1580700 -11280.3 192.343 -59.8106 192.343 -11593.3 201.639 -70.7508 196.776 -13663.4 GPRESSURE: 1580700 1039.84 -154.725 -199.323 165.457 799.766 111.587 28.8257 128.872 -1108.46 PRESSAVG: 1580700 728.912 151.808 77.4932 151.808 315.864 -7.52938 66.0244 -11.556 -1128.69 GPRESSAVG: 1580700 722.899 155.052 73.8192 140.589 312.503 -8.63973 54.6465 -6.13315 -1119.88 ENERGY: 1580700 6394.4076 12248.8900 5008.3594 234.4617 -113059.3112 1158.4174 0.5818 0.0000 35401.9577 -52612.2357 310.1699 -88014.1934 -52421.0769 310.0876 -12178.9818 243.7176 456160.7732 -27.9703 -28.1593 SMD 1580800 -22.1653 -7.5858 -11.0248 0 -0 41.3281 PRESSURE: 1580800 -11800.4 110.181 380.362 110.181 -12429.2 239.116 365.837 240.68 -13598.5 GPRESSURE: 1580800 509.033 20.1869 342.937 110.853 -101.069 158.969 345.943 318.16 -1430.19 PRESSAVG: 1580800 725.03 167.389 63.6286 167.389 493.989 8.24341 51.631 6.44179 -1182.63 GPRESSAVG: 1580800 727.934 166.526 68.3363 164.945 493.139 10.8398 60.1163 2.00926 -1186.84 ENERGY: 1580800 6471.2574 12364.7044 5047.3247 233.8604 -113224.2967 1224.5361 1.3290 0.0000 35274.0139 -52607.2709 309.0490 -87881.2848 -52425.3153 310.4084 -12609.3635 -340.7432 456828.0197 12.1310 11.4108 SMD 1580900 -21.5432 -7.4884 -10.9057 0 -0 32.9796 PRESSURE: 1580900 -11553.2 314.308 401.629 314.308 -11230.3 183.435 398.065 184.705 -13027.9 GPRESSURE: 1580900 769.428 264.177 114.68 282.115 507.812 41.2846 200.767 99.4104 -842.988 PRESSAVG: 1580900 569.84 176.416 132.454 176.416 432.349 35.8948 123.063 39.7492 -989.326 GPRESSAVG: 1580900 565.62 171.991 129.214 184.407 433.645 27.8157 129.678 34.3156 -990.3 ENERGY: 1580900 6483.3162 12304.5335 5063.7737 252.1865 -113167.0357 1258.2981 0.8322 0.0000 35225.9067 -52578.1889 308.6275 -87804.0955 -52395.6555 309.5833 -11937.1241 144.7505 457002.6987 4.2876 2.9882 SMD 1581000 -21.507 -7.51297 -10.2831 0 0 -10.3433 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1581000 -11383.7 -9.43537 129.231 -9.43537 -12242.8 -35.44 127.306 -31.7245 -12758.9 GPRESSURE: 1581000 754.238 -169.907 -37.8024 -62.4576 82.6659 -171.667 44.8252 -147.064 -657.221 PRESSAVG: 1581000 623.753 101.378 104.877 101.378 451.978 63.5871 104.36 63.4371 -1027.29 GPRESSAVG: 1581000 620.38 105.416 107.487 100.264 451.905 69.0821 102.251 62.1187 -1022.67 TIMING: 1581000 CPU: 36782.4, 0.0232772/step Wall: 36782.4, 0.0232772/step, 28.5727 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1581000 6467.6891 12252.8634 5058.0177 253.7012 -113264.5728 1252.5366 0.7553 0.0000 35351.4835 -52627.5261 309.7277 -87979.0095 -52446.0010 310.3688 -12128.4605 59.8944 456184.0565 16.1462 16.5394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1581000 WRITING COORDINATES TO DCD FILE AT STEP 1581000 WRITING COORDINATES TO RESTART FILE AT STEP 1581000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1581000 FINISHED WRITING RESTART VELOCITIES SMD 1581100 -22.1786 -7.77484 -9.93108 0 0 -34.8731 PRESSURE: 1581100 -10980 -38.7319 164.039 -38.7319 -11615.7 -141.243 167.712 -142.603 -12038.2 GPRESSURE: 1581100 1150.35 181.579 211.419 33.7887 515.719 -177.222 129.067 -79.6329 -238.531 PRESSAVG: 1581100 675.328 136.432 72.769 136.432 262.374 -18.2532 75.1885 -17.6404 -1058.1 GPRESSAVG: 1581100 676.304 143.389 75.1413 128.526 267.785 -23.1041 72.1767 -20.0164 -1067.21 ENERGY: 1581100 6373.5005 12167.5376 5048.8501 262.2396 -113277.6739 1403.2472 0.8653 0.0000 35487.5196 -52533.9140 310.9196 -88021.4336 -52345.7861 310.5940 -11544.6130 475.8459 455829.2584 -40.1324 -41.0409 SMD 1581200 -22.1657 -7.66835 -9.62986 0 0 -55.8707 PRESSURE: 1581200 -11094.4 286.728 -74.7049 286.728 -11295.8 -410.228 -77.5584 -428.793 -12581.7 GPRESSURE: 1581200 1030.25 216.857 -80.8931 82.5291 676.816 -103.231 -33.8707 -113.877 -653.113 PRESSAVG: 1581200 731.188 169.441 -11.9498 169.441 305.758 -60.6379 -9.64282 -68.5378 -1042.12 GPRESSAVG: 1581200 736.78 157.73 -5.63346 178.402 300.928 -49.0617 -11.4881 -64.863 -1040.22 ENERGY: 1581200 6319.1720 12398.8671 5047.6258 249.7657 -113489.9282 1398.1253 2.5050 0.0000 35364.5037 -52709.3638 309.8418 -88073.8675 -52522.8477 310.7450 -11657.3204 351.3160 455044.7337 -1.7238 -0.8365 SMD 1581300 -21.9136 -7.75013 -10.2468 0 0 -13.0768 PRESSURE: 1581300 -11869.1 217.659 106.061 217.659 -12313.8 -358.092 105.571 -376.248 -13317.6 GPRESSURE: 1581300 281.318 -25.3151 129.263 133.266 -298.137 -122.877 74.4893 -186.146 -1454.6 PRESSAVG: 1581300 799.498 226.876 59.8809 226.876 289.093 -197.864 57.8391 -220.224 -1133.38 GPRESSAVG: 1581300 801.176 248.117 54.1498 216.429 285.849 -190.162 62.6481 -230.664 -1123.78 ENERGY: 1581300 6377.2058 12275.9138 4995.9399 258.9008 -113291.1268 1186.1316 2.2344 0.0000 35536.5644 -52658.2361 311.3493 -88194.8005 -52470.8129 310.7025 -12500.1618 -490.4744 456408.2515 -14.9282 -12.2501 SMD 1581400 -21.8362 -7.68368 -10.8648 0 -0 29.7944 PRESSURE: 1581400 -11337 401.241 -127.919 401.241 -11294.7 -168.069 -130.498 -172.186 -12408.7 GPRESSURE: 1581400 963.544 120.876 190.228 324.504 1127.41 -63.3195 10.0817 25.036 -386.837 PRESSAVG: 1581400 687.073 172.667 -61.53 172.667 399.788 -155.819 -64.6102 -167.056 -1104.46 GPRESSAVG: 1581400 689.426 165.04 -55.5508 175.932 407.228 -173.307 -73.6036 -153.689 -1113.85 ENERGY: 1581400 6279.3512 12097.7448 5038.9365 253.2159 -113144.1788 1366.5438 1.5690 0.0000 35429.9480 -52676.8695 310.4152 -88106.8174 -52485.8322 310.3098 -11680.1179 568.0388 456075.1068 -5.8657 -5.7318 SMD 1581500 -22.2167 -7.83086 -10.4639 0 -0 1.87212 PRESSURE: 1581500 -12006.2 396.759 -258.896 396.759 -12013.2 -410.852 -270.312 -411.216 -13126.1 GPRESSURE: 1581500 499.884 305.413 -122.44 172.828 353.218 -330.922 -128.149 -196.207 -1038.82 PRESSAVG: 1581500 699.661 205.434 -44.7223 205.434 420.226 -163.574 -49.7691 -161.871 -1089.53 GPRESSAVG: 1581500 694.785 204.712 -56.637 209.043 417.826 -161.328 -39.9323 -163.212 -1083.55 ENERGY: 1581500 6315.7519 12404.9571 4980.7917 238.9128 -113216.6499 1262.6308 0.8870 0.0000 35287.0323 -52725.6864 309.1630 -88012.7186 -52536.7117 309.7923 -12381.8114 -61.9045 456307.0134 10.1195 9.6866 SMD 1581600 -21.9786 -7.78023 -10.3118 0 0 -8.76758 PRESSURE: 1581600 -11601.5 232.195 -138.542 232.195 -11675 -43.8158 -146.397 -54.9099 -13254.6 GPRESSURE: 1581600 805.836 32.5701 -86.4711 44.2788 599.184 -172.792 -103.272 -110.563 -1116.84 PRESSAVG: 1581600 680.343 184.748 -53.2968 184.748 396.314 -92.9696 -64.4487 -101.427 -1061.3 GPRESSAVG: 1581600 677.203 178.36 -45.2358 179.275 395.666 -91.3737 -62.1167 -114.691 -1062.65 ENERGY: 1581600 6367.3407 12210.7820 4979.7884 277.3988 -112989.9861 1103.8251 0.7036 0.0000 35339.5029 -52710.6446 309.6227 -88050.1475 -52523.6753 309.5392 -12177.0140 96.0612 456797.5824 5.1189 3.4068 SMD 1581700 -21.3973 -7.90522 -10.4873 0 -0 3.35618 PRESSURE: 1581700 -11867.4 270.958 111.059 270.958 -11657.3 28.1233 102.625 13.5294 -12594.8 GPRESSURE: 1581700 551.327 148.761 281.09 165.062 674.332 -67.0633 265.905 -77.5546 -731.654 PRESSAVG: 1581700 727.358 129.887 12.6928 129.887 389.12 -10.6442 4.81363 -22.2625 -1062.05 GPRESSAVG: 1581700 724.189 126.795 7.09959 125.735 382.07 -14.9072 1.27126 -3.57628 -1064.43 ENERGY: 1581700 6401.3129 12234.9166 5011.2849 258.9492 -113254.8792 1311.6362 2.0031 0.0000 35280.6818 -52754.0946 309.1074 -88034.7764 -52569.7077 310.4001 -12039.7971 164.6684 455806.6903 18.1440 13.9432 SMD 1581800 -21.0387 -8.01588 -10.4435 0 -0 0.241659 PRESSURE: 1581800 -11965.2 23.6942 -29.0695 23.6942 -11754.5 203.407 -32.607 185.005 -12925.2 GPRESSURE: 1581800 160.768 -13.8459 -75.8365 -94.0068 371.118 26.7031 -30.3967 -34.0602 -1203.44 PRESSAVG: 1581800 611.724 7.47299 58.5564 7.47299 390.052 -134.507 49.026 -150.689 -1060.2 GPRESSAVG: 1581800 611.386 14.371 59.2747 26.3981 392.545 -135.845 43.4257 -156.977 -1062.3 ENERGY: 1581800 6360.3226 12294.4040 5042.1845 262.3786 -112818.0110 976.2377 2.2408 0.0000 35207.4190 -52672.8239 308.4655 -87880.2428 -52485.4211 309.5382 -12214.9362 -223.8502 457476.8665 -19.4751 -19.4554 SMD 1581900 -20.8096 -7.98632 -10.4368 0 0 -0.295061 PRESSURE: 1581900 -11117.3 443.922 -171.081 443.922 -10928.9 -249.298 -172.096 -270.367 -12571 GPRESSURE: 1581900 1248.18 415.409 9.60531 436.17 994.945 -102.669 -148.156 -72.1563 -655.651 PRESSAVG: 1581900 629.634 150.004 56.7539 150.004 474.898 -28.3585 55.9833 -47.6557 -1080.37 GPRESSAVG: 1581900 632.828 135.257 56.3328 152.087 478.856 -15.2699 49.3478 -47.5664 -1077.72 ENERGY: 1581900 6484.8559 12245.6161 5046.3579 260.2741 -113268.3849 1271.9277 2.6747 0.0000 35257.3500 -52699.3284 308.9030 -87956.6784 -52523.6487 310.1810 -11539.0799 529.1580 455514.3959 8.0537 11.3204 SMD 1582000 -21.4096 -7.87613 -10.881 0 -0 30.5034 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1582000 -11921.4 4.1028 -302.168 4.1028 -11719.1 90.0653 -307.396 60.3654 -13964.5 GPRESSURE: 1582000 235.939 114.284 -70.6935 161.373 68.4142 -59.9982 -121.646 -39.077 -1637.7 PRESSAVG: 1582000 771.765 141.029 10.0597 141.029 538.489 0.877371 8.42499 -23.1631 -1309.6 GPRESSAVG: 1582000 765.498 147.1 6.71729 124.625 530.486 -6.99164 21.6392 -20.126 -1301.02 TIMING: 1582000 CPU: 36805.8, 0.0233906/step Wall: 36805.8, 0.0233906/step, 28.7054 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1582000 6328.9600 12266.8386 5019.5630 267.6885 -113034.4531 879.7752 3.5918 0.0000 35546.6488 -52721.3873 311.4376 -88268.0361 -52537.3402 310.5182 -12535.0051 -444.4482 456281.7351 0.2180 -1.6777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1582000 WRITING COORDINATES TO DCD FILE AT STEP 1582000 WRITING COORDINATES TO RESTART FILE AT STEP 1582000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1582000 FINISHED WRITING RESTART VELOCITIES SMD 1582100 -22.1112 -7.4412 -10.5584 0 -0 8.02106 PRESSURE: 1582100 -12028.2 -231.966 101.977 -231.966 -11174.7 -77.3092 100.344 -95.0613 -12949.2 GPRESSURE: 1582100 378.05 -160.125 -39.8482 -118.981 700.013 -57.3236 -15.6256 -125.415 -1014.63 PRESSAVG: 1582100 576.653 75.8768 -28.8364 75.8768 489.643 71.6955 -31.9538 48.8192 -1050.92 GPRESSAVG: 1582100 592.471 80.125 -25.0928 74.9141 493.523 75.1468 -34.392 39.8458 -1061 ENERGY: 1582100 6273.4353 12303.9041 4974.4470 245.5880 -113086.1930 1185.8010 2.9195 0.0000 35353.1170 -52746.9812 309.7420 -88100.0981 -52557.4521 309.6941 -12050.7153 21.1443 456258.5755 5.1270 8.3301 SMD 1582200 -21.8801 -7.38348 -10.7042 0 -0 18.0794 PRESSURE: 1582200 -11488.3 178.784 146.534 178.784 -12116.1 -118.834 142.016 -125.784 -12658.8 GPRESSURE: 1582200 772.287 56.3748 186.829 15.2279 336.843 -242.159 52.4527 -221.952 -758.776 PRESSAVG: 1582200 699.366 104.522 40.7519 104.522 412.325 -4.44262 37.3692 -18.84 -1008.03 GPRESSAVG: 1582200 696.262 103.917 40.5667 97.9345 418.153 2.05271 42.8105 -20.0457 -1009.24 ENERGY: 1582200 6224.1339 12296.8834 5052.3309 239.0568 -113040.9640 979.6128 4.1448 0.0000 35506.2208 -52738.5808 311.0834 -88244.8016 -52548.2323 309.5177 -12087.7573 116.7847 456225.2181 34.5545 35.0579 SMD 1582300 -21.0449 -7.87544 -11.0194 0 -0 39.9105 PRESSURE: 1582300 -12023.3 -142.614 -97.4665 -142.614 -11441.5 93.898 -108.357 88.9956 -13467.9 GPRESSURE: 1582300 95.9733 43.5465 -89.0755 116.889 679.879 45.7906 -191.752 271.85 -1435.47 PRESSAVG: 1582300 700.689 116.393 -40.0984 116.393 368.924 -18.1601 -50.4899 -25.4379 -1161.37 GPRESSAVG: 1582300 696.208 110.746 -39.3876 120.32 367.053 -32.7155 -55.2927 -7.74062 -1160.79 ENERGY: 1582300 6478.8828 12293.5579 4965.6111 234.7866 -112987.8990 1032.9672 2.2906 0.0000 35225.3604 -52754.4424 308.6227 -87979.8028 -52573.8133 309.7558 -12310.8905 -219.8731 456479.1795 -30.5849 -32.5106 SMD 1582400 -21.9555 -7.72693 -10.3213 0 0 -8.66459 PRESSURE: 1582400 -10790.8 -359.326 222.509 -359.326 -11391.6 -336.903 213.622 -331.746 -12452 GPRESSURE: 1582400 1398.78 -87.6407 -30.4735 -149.844 1065.49 -61.9952 65.8877 -10.8926 -536.616 PRESSAVG: 1582400 651.443 56.3069 36.1491 56.3069 521.59 50.7603 23.1546 50.8483 -1144.59 GPRESSAVG: 1582400 650.864 68.0155 35.1746 72.3779 526.244 51.2048 27.7716 48.6651 -1140 ENERGY: 1582400 6327.1208 12410.8047 5008.4187 267.7822 -113482.0283 1406.2510 2.1533 0.0000 35289.9186 -52769.5790 309.1883 -88059.4976 -52583.6226 310.0915 -11544.7977 642.5520 456392.0730 9.4798 12.3701 SMD 1582500 -22.8866 -7.44543 -9.76983 0 0 -47.0492 PRESSURE: 1582500 -12249.6 -182.488 -203.62 -182.488 -12295.6 -141.426 -213.737 -140.414 -13583 GPRESSURE: 1582500 -126.527 82.6452 -344.515 81.7627 -62.8819 -56.6822 -248.312 -339.887 -1679.26 PRESSAVG: 1582500 606.441 70.3338 55.2934 70.3338 473.686 -84.5082 43.7954 -80.596 -1131.15 GPRESSAVG: 1582500 603.599 64.5253 55.8182 59.7802 465.951 -78.3176 47.6207 -94.7364 -1138.49 ENERGY: 1582500 6339.4685 12283.2992 5030.2759 262.5867 -113103.2877 954.2260 1.9226 0.0000 35420.6278 -52810.8810 310.3335 -88231.5088 -52622.2171 309.9072 -12709.3892 -622.8907 457664.8827 -17.0074 -22.9784 SMD 1582600 -22.2975 -7.63771 -10.0183 0 0 -29.857 PRESSURE: 1582600 -10854.2 195.973 -182.564 195.973 -11512.8 61.7187 -193.335 59.8839 -12754.3 GPRESSURE: 1582600 1081.08 92.5 -84.2603 79.9623 763.776 -62.1391 -118.853 35.1732 -850.394 PRESSAVG: 1582600 528.045 143.834 -34.0231 143.834 551.794 -31.9843 -44.9858 -30.8174 -1097.73 GPRESSAVG: 1582600 523.533 139.152 -28.3787 147.457 557.153 -40.3217 -45.2124 -25.1802 -1094.63 ENERGY: 1582600 6287.5795 12281.7903 4980.6451 259.3029 -113533.2806 1381.1112 0.8807 0.0000 35440.7145 -52901.2564 310.5095 -88341.9710 -52715.1037 310.3319 -11707.1381 331.4872 456098.6681 -5.9623 -4.6477 SMD 1582700 -21.4684 -7.75504 -10.0598 0 0 -27.0437 PRESSURE: 1582700 -11484.8 -130.489 -139.313 -130.489 -11642.1 503.211 -157.913 502.39 -13323.6 GPRESSURE: 1582700 486.728 -143.043 101.972 -206.342 407.655 403.738 -47.1224 219.172 -1220.12 PRESSAVG: 1582700 615.582 26.7072 -70.9834 26.7072 554.868 26.9274 -88.6978 24.6786 -1088.76 GPRESSAVG: 1582700 626.489 31.567 -77.1845 28.2256 548.018 24.5507 -96.7652 21.9049 -1086.35 ENERGY: 1582700 6396.8944 12224.4088 5048.1209 254.9897 -113052.3005 1006.3685 1.0406 0.0000 35136.6028 -52983.8747 307.8451 -88120.4775 -52795.5499 309.4534 -12150.1437 -108.5799 457029.2509 27.2309 29.3872 SMD 1582800 -21.1778 -7.82524 -10.074 0 0 -26.1213 PRESSURE: 1582800 -12057.8 10.5981 -116.255 10.5981 -12349.8 -175.233 -138.133 -174.42 -13657.4 GPRESSURE: 1582800 -45.9581 -82.7299 77.8287 -58.6667 46.0412 -283.427 -112.011 -293.291 -1643.11 PRESSAVG: 1582800 521.18 -81.9165 -12.5123 -81.9165 361.794 -2.81312 -31.9548 -1.37127 -951.156 GPRESSAVG: 1582800 525.587 -87.4544 -13.2968 -78.616 362.213 7.03466 -30.1222 5.59275 -941.627 ENERGY: 1582800 6395.7065 12178.1476 5055.0622 258.8337 -113038.2889 990.6044 1.5658 0.0000 35103.7610 -53054.6076 307.5573 -88158.3686 -52863.4894 308.3427 -12688.3370 -547.6767 456595.7292 -22.7274 -17.9423 SMD 1582900 -21.0397 -7.46798 -10.0194 0 0 -29.9888 PRESSURE: 1582900 -11701 36.3621 152.884 36.3621 -12030.1 -162.189 137.615 -161.305 -12957.7 GPRESSURE: 1582900 589.95 -18.7495 146.759 56.5469 175.308 -141.742 23.2741 -202.884 -770.873 PRESSAVG: 1582900 672.371 -2.73079 -89.644 -2.73079 300.646 18.5742 -112.013 19.2799 -978.756 GPRESSAVG: 1582900 669.904 1.45139 -85.8279 -0.183266 307.429 6.63088 -112.472 29.5316 -985.77 ENERGY: 1582900 6406.6057 12337.2064 4965.7924 241.3439 -113430.8304 1136.9182 0.9941 0.0000 35307.8099 -53034.1597 309.3451 -88341.9696 -52851.9988 308.8149 -12229.5869 -1.8719 456420.4400 -1.9128 -2.8124 SMD 1583000 -21.4058 -7.46486 -10.2561 0 0 -13.6084 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1583000 -11876.2 -210.857 -560.246 -210.857 -11818.4 100.089 -576.029 104.304 -13019.2 GPRESSURE: 1583000 466.853 -226.235 -295.197 -19.1877 306.398 36.5572 -258.58 -59.8264 -1021.13 PRESSAVG: 1583000 593.105 44.4418 31.2815 44.4418 321.394 -4.02171 18.5888 -1.13108 -957.748 GPRESSAVG: 1583000 584.473 40.8828 38.0637 38.1268 324.378 7.55468 9.48103 -18.6836 -961.84 TIMING: 1583000 CPU: 36829.1, 0.0232956/step Wall: 36829.1, 0.0232956/step, 28.5825 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1583000 6354.9032 12235.8032 4988.0903 254.1744 -113047.8271 913.2801 1.0802 0.0000 35297.3823 -53003.1133 309.2537 -88300.4956 -52814.6286 308.7956 -12237.9426 -82.6262 455717.3838 -14.4162 -17.6630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1583000 WRITING COORDINATES TO DCD FILE AT STEP 1583000 WRITING COORDINATES TO RESTART FILE AT STEP 1583000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1583000 FINISHED WRITING RESTART VELOCITIES SMD 1583100 -21.8505 -7.61715 -10.4899 0 -0 2.56485 PRESSURE: 1583100 -12054.8 -40.5122 -39.6669 -40.5122 -11715 267.46 -47.6719 268.634 -13073.5 GPRESSURE: 1583100 599.371 23.4254 38.4633 7.15321 489.297 16.1528 73.1771 27.891 -1113.96 PRESSAVG: 1583100 587.749 102.668 -27.1994 102.668 430.26 72.1096 -40.4286 74.7935 -1053.87 GPRESSAVG: 1583100 594.02 97.3362 -39.3533 93.7226 428.549 67.5809 -43.457 80.43 -1055.49 ENERGY: 1583100 6348.9524 12215.0139 4990.6411 263.0414 -113328.4147 1204.7762 1.8414 0.0000 35298.3202 -53005.8281 309.2619 -88304.1483 -52825.3638 309.3122 -12281.1164 -8.4301 455391.8746 -11.9541 -10.9734 SMD 1583200 -21.9108 -7.70368 -10.1975 0 0 -17.8212 PRESSURE: 1583200 -11704.7 -42.2057 -209.863 -42.2057 -11721.3 235.597 -210.73 238.666 -12523.8 GPRESSURE: 1583200 673.718 157.643 -170.254 3.07292 665.25 199.392 -46.2012 86.1789 -404.212 PRESSAVG: 1583200 544.309 -71.8627 48.5873 -71.8627 383.9 -20.1943 44.5089 -17.888 -942.372 GPRESSAVG: 1583200 541.082 -57.657 51.3325 -75.6158 388.488 -16.348 52.3276 -19.6662 -946.554 ENERGY: 1583200 6355.7690 12261.4995 5035.1426 255.6617 -113262.5488 1194.3284 0.8541 0.0000 35069.5450 -53089.7484 307.2575 -88159.2934 -52910.0905 309.1440 -11983.2973 311.5850 455543.9791 -4.7209 -5.6615 SMD 1583300 -21.0449 -8.26846 -10.1351 0 0 -22.2238 PRESSURE: 1583300 -11829.8 326.57 449.786 326.57 -12209 126.39 452.325 128.467 -13257.4 GPRESSURE: 1583300 283.547 225.951 312.899 63.6581 220.232 -46.7648 252.662 -6.61075 -1341.22 PRESSAVG: 1583300 558.155 -41.939 89.8229 -41.939 357.62 38.8277 88.5201 41.0657 -881.607 GPRESSAVG: 1583300 552.379 -51.2052 81.5194 -40.1257 351.268 26.7627 89.1436 51.2509 -880.628 ENERGY: 1583300 6449.3808 12216.4422 5020.1940 235.8515 -113162.7909 1105.6038 0.8630 0.0000 35140.2268 -52994.2287 307.8768 -88134.4555 -52810.1374 309.9295 -12432.0828 -279.1486 456250.7350 11.3892 7.6730 SMD 1583400 -21.1949 -8.18735 -10.2894 0 0 -11.578 PRESSURE: 1583400 -11634 228.886 212.343 228.886 -11751.8 134.44 201.411 127.167 -12675.1 GPRESSURE: 1583400 522.714 87.2127 118.351 100.416 444.039 -7.43969 27.5534 88.8473 -818.827 PRESSAVG: 1583400 516.725 29.171 75.8684 29.171 253.816 -7.34504 72.965 -10.2654 -763.561 GPRESSAVG: 1583400 518.901 21.6064 83.8047 41.8501 250.36 -2.14062 62.8683 -30.0508 -758.952 ENERGY: 1583400 6273.6340 12197.6080 5028.3369 259.4689 -112947.0863 916.0056 1.4964 0.0000 35273.7732 -52996.7633 309.0469 -88270.5365 -52805.7845 309.4109 -12020.2790 49.3085 455952.5599 2.3265 3.4365 SMD 1583500 -22.1034 -8.26528 -10.8698 0 -0 28.68 PRESSURE: 1583500 -10792.1 246.391 80.8898 246.391 -11730.2 53.0237 69.799 39.2301 -12913.8 GPRESSURE: 1583500 1091.2 126.038 -11.3096 -86.292 721.57 -89.2717 -39.2643 -109.403 -726.769 PRESSAVG: 1583500 548.626 95.5242 43.7241 95.5242 301.856 -60.4977 33.1373 -68.9618 -916.694 GPRESSAVG: 1583500 544.372 106.164 47.7793 82.6652 304.875 -58.7042 36.0091 -56.754 -916.466 ENERGY: 1583500 6346.7347 12150.6842 5041.7133 239.3280 -113633.2033 1406.3290 1.5198 0.0000 35430.5001 -53016.3942 310.4200 -88446.8943 -52827.5587 308.9082 -11812.0597 362.0000 455334.6484 -22.0706 -22.4064 SMD 1583600 -22.3429 -7.36043 -10.9241 0 -0 32.3863 PRESSURE: 1583600 -11016 427.105 133.113 427.105 -11906.9 149.539 123.311 139.796 -12701.2 GPRESSURE: 1583600 1115.52 283.32 32.0548 218.504 455.249 -64.4778 -13.1143 66.6715 -741.512 PRESSAVG: 1583600 659.727 61.9888 -7.94669 61.9888 320.655 10.2903 -17.6331 -2.7738 -969.779 GPRESSAVG: 1583600 665.907 61.6397 -12.577 70.8055 327.244 20.385 -9.10557 -0.944389 -974.321 ENERGY: 1583600 6367.7415 12349.5075 5004.1310 226.8542 -113482.0510 1444.6687 1.3059 0.0000 35089.8611 -52997.9810 307.4355 -88087.8422 -52814.3094 309.5177 -11874.7243 276.4196 456316.1546 3.5342 6.2769 SMD 1583700 -22.1839 -7.46467 -10.8358 0 -0 26.1784 PRESSURE: 1583700 -10984.4 52.8032 264.9 52.8032 -11203.1 45.5475 263.675 31.9801 -12759.1 GPRESSURE: 1583700 1114.63 136.04 194.398 132.568 868.27 70.3365 428.298 47.3497 -770.269 PRESSAVG: 1583700 635.41 256.387 17.9542 256.387 275.887 18.4446 10.8483 10.8801 -892.22 GPRESSAVG: 1583700 633.926 255.831 22.5483 263.006 267.317 8.38614 20.392 16.8939 -878.68 ENERGY: 1583700 6363.0598 12417.7031 4982.8353 259.7883 -113519.0778 1274.5963 2.5799 0.0000 35204.0539 -53014.4612 308.4360 -88218.5151 -52834.5393 309.0998 -11648.8770 404.2111 455265.8169 6.3588 7.5210 SMD 1583800 -21.8218 -7.68721 -10.5154 0 -0 3.84734 PRESSURE: 1583800 -11459 -3.0146 -51.3576 -3.0146 -11740.8 -139.431 -54.6245 -143.484 -12826.2 GPRESSURE: 1583800 537.463 37.7818 1.60079 -116.116 500.559 23.3995 -43.0536 -21.8245 -919.707 PRESSAVG: 1583800 663.348 109.764 -25.225 109.764 459.497 29.7812 -25.9202 22.4056 -1038.4 GPRESSAVG: 1583800 670.498 114.422 -24.2122 105.103 456.188 35.4139 -37.1451 24.1269 -1040.73 ENERGY: 1583800 6357.2547 12288.5078 5010.6513 245.9246 -113226.8717 1098.1938 2.7264 0.0000 35290.9379 -52932.6751 309.1972 -88223.6130 -52746.7167 309.2092 -12008.6506 39.4382 455670.7883 28.1471 28.6514 SMD 1583900 -21.221 -7.77647 -10.3593 0 0 -7.06885 PRESSURE: 1583900 -11752 11.1051 -479.278 11.1051 -12115.5 25.7799 -486.526 17.9824 -13023.3 GPRESSURE: 1583900 322.25 -154.262 -302.39 167.001 269.417 -30.3064 -261.279 -83.9734 -1130.54 PRESSAVG: 1583900 583.987 94.8438 -53.7427 94.8438 352.803 84.0931 -58.8808 76.5655 -985.037 GPRESSAVG: 1583900 576.249 80.6935 -56.2115 104.375 363.123 83.8226 -53.7848 75.0063 -993.249 ENERGY: 1583900 6385.9200 12336.7767 4995.5577 246.2500 -112693.2079 866.1643 2.0298 0.0000 34938.6295 -52921.8798 306.1105 -87860.5093 -52738.6814 308.8609 -12296.9222 -179.6259 456211.2079 -16.0826 -17.9588 SMD 1584000 -21.3939 -7.90119 -10.6007 0 -0 9.63391 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1584000 -11542.8 212.742 -30.0547 212.742 -11465.5 -192.122 -39.635 -200.016 -13206.5 GPRESSURE: 1584000 628.935 250.66 -85.3891 283.927 572.884 -277.646 -109.684 -168.286 -1234.47 PRESSAVG: 1584000 500.041 84.7398 -32.3145 84.7398 544.809 -25.0671 -39.4372 -33.4052 -1040.88 GPRESSAVG: 1584000 496.607 108.137 -36.0081 68.1798 545.342 -29.2409 -45.1152 -43.044 -1035.5 TIMING: 1584000 CPU: 36852.5, 0.0233992/step Wall: 36852.5, 0.0233992/step, 28.7031 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1584000 6334.9941 12345.9817 5006.6005 247.0161 -113305.4883 1165.8824 1.3608 0.0000 35423.3433 -52780.3095 310.3573 -88203.6528 -52588.6643 308.7923 -12071.6178 -10.8854 456303.0537 1.3245 2.1479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1584000 WRITING COORDINATES TO DCD FILE AT STEP 1584000 WRITING COORDINATES TO RESTART FILE AT STEP 1584000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1584000 FINISHED WRITING RESTART VELOCITIES SMD 1584100 -21.7013 -7.41316 -10.8835 0 -0 29.2139 PRESSURE: 1584100 -12062.6 126.973 98.5265 126.973 -12067.1 -10.9625 88.3586 -20.2325 -13639.2 GPRESSURE: 1584100 282.154 112.134 139.6 -98.6353 -40.998 103.514 -169.186 33.4995 -1535.08 PRESSAVG: 1584100 618.445 142.137 -60.7701 142.137 415.858 -35.2147 -70.0662 -44.867 -1047.61 GPRESSAVG: 1584100 627.435 131.483 -62.6799 142.072 408.803 -43.8245 -63.5159 -45.5546 -1045.64 ENERGY: 1584100 6296.1552 12370.9846 5003.8431 246.2208 -113106.8190 938.8208 0.9469 0.0000 35521.1880 -52728.6596 311.2146 -88249.8476 -52524.6980 310.4180 -12589.6491 -431.3088 456158.8824 -4.4342 -3.1356 SMD 1584200 -22.1357 -7.43094 -10.3281 0 0 -9.44479 PRESSURE: 1584200 -11946.2 -15.9518 417.725 -15.9518 -11849.9 -420.974 404.823 -438.104 -13437.3 GPRESSURE: 1584200 497.492 -27.8985 21.0839 122.468 337.023 -266.72 95.9063 -342.727 -1282.41 PRESSAVG: 1584200 603.882 -52.7374 38.034 -52.7374 380.11 -71.2603 23.9415 -83.5902 -979.967 GPRESSAVG: 1584200 602.912 -48.3143 41.5679 -48.4458 383.782 -49.3547 11.1342 -85.7738 -986.832 ENERGY: 1584200 6415.5099 12427.5988 5065.8986 240.9771 -113364.3265 1345.6279 2.1013 0.0000 35167.4856 -52699.1273 308.1156 -87866.6130 -52512.9656 310.0538 -12411.1295 -149.2978 456825.1507 1.3418 -0.0463 LDB: ============= START OF LOAD BALANCING ============== 36901.5 LDB: ============== END OF LOAD BALANCING =============== 36901.5 SMD 1584300 -22.3058 -7.29249 -9.7035 0 0 -52.908 PRESSURE: 1584300 -11158.1 292.931 -139.854 292.931 -11282.8 -309.068 -158.243 -319.205 -12687 GPRESSURE: 1584300 1029.31 183.885 -129.708 101.784 603.012 -221.328 -206.824 -393.24 -662.019 PRESSAVG: 1584300 717.177 41.5051 129.474 41.5051 409.986 -157.299 114.832 -172.617 -1147.51 GPRESSAVG: 1584300 717.288 32.5601 121.54 45.5044 403.259 -171.572 113.903 -163.476 -1149.73 ENERGY: 1584300 6350.9695 12268.9067 5048.4591 252.8061 -113044.1299 1155.7242 1.7702 0.0000 35129.6552 -52835.8388 307.7842 -87965.4940 -52652.3421 308.4778 -11709.3138 323.4341 457827.1289 -6.7835 -9.7275 LDB: ============= START OF LOAD BALANCING ============== 36903.8 LDB: TIME 36903.8 LOAD: AVG 1.53575 MAX 1.58517 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25406 LDB: TIME 36903.8 LOAD: AVG 1.53575 MAX 1.58517 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25406 LDB: ============== END OF LOAD BALANCING =============== 36903.8 SMD 1584400 -22.0537 -7.38459 -9.93506 0 0 -36.8891 PRESSURE: 1584400 -11241.6 295.709 330.588 295.709 -11579.2 -63.7576 312.388 -73.6063 -13167.8 GPRESSURE: 1584400 744.204 429.678 340.943 234.521 235.861 -162.493 145.436 149.992 -1050.76 PRESSAVG: 1584400 625.999 113.704 107.633 113.704 376.575 -0.195566 88.761 -11.4064 -1066.51 GPRESSAVG: 1584400 624.578 110.682 116.499 114.198 375.682 4.74239 94.109 -11.419 -1052.96 ENERGY: 1584400 6484.4524 12122.7318 5082.0012 253.2028 -112895.3437 944.9070 2.5239 0.0000 35137.7022 -52867.8222 307.8547 -88005.5245 -52693.0657 308.3190 -11996.2032 -23.5659 457761.9417 -21.3107 -17.5681 SMD 1584500 -21.6447 -7.51925 -10.2965 0 0 -11.8474 PRESSURE: 1584500 -11207 -75.3119 338.598 -75.3119 -11059.2 -332.972 310.686 -349.204 -12884.5 GPRESSURE: 1584500 975.809 6.1122 272.12 16.9967 985.464 -136.828 64.1786 -146.421 -592.202 PRESSAVG: 1584500 698.664 27.5872 105.751 27.5872 442.533 -48.2679 79.7221 -62.0063 -1139.93 GPRESSAVG: 1584500 702.972 35.3068 102.811 26.6701 444.097 -55.7813 75.8663 -62.4062 -1144.03 ENERGY: 1584500 6477.5937 12235.6289 5024.6409 257.6566 -113597.8812 1370.9277 3.2589 0.0000 35346.3422 -52881.8322 309.6827 -88228.1744 -52701.3233 308.8935 -11716.8868 456.3570 456318.6980 0.4221 1.0117 SMD 1584600 -21.9003 -7.75886 -10.3343 0 0 -9.28674 PRESSURE: 1584600 -11903.3 232.232 66.9953 232.232 -11771 126.817 63.9899 112.685 -13472.3 GPRESSURE: 1584600 283.898 306.806 102.923 285.319 163.904 306.618 -23.3804 114.268 -1436.71 PRESSAVG: 1584600 723.845 123.009 68.9149 123.009 407.799 -83.1046 53.5492 -99.5985 -1068.53 GPRESSAVG: 1584600 718.749 121.97 71.8767 121.538 409.795 -69.3726 53.7425 -98.5669 -1078.38 ENERGY: 1584600 6400.0620 12313.0334 4986.8876 228.0989 -113279.4959 1028.3090 1.7446 0.0000 35373.6028 -52947.7578 309.9215 -88321.3605 -52763.8946 309.4512 -12382.2016 -329.6345 456934.6803 21.0363 16.7201 SMD 1584700 -21.9924 -7.25041 -10.2432 0 0 -15.6879 PRESSURE: 1584700 -11026.5 -40.8873 170.749 -40.8873 -10968 -64.766 163.16 -75.4997 -13513.5 GPRESSURE: 1584700 999.89 -57.3523 183.815 55.9196 729.604 -188.535 193.664 -126.539 -1330.86 PRESSAVG: 1584700 728.236 49.5273 54.8901 49.5273 499.547 -52.0889 51.7489 -60.8742 -1173.27 GPRESSAVG: 1584700 729.733 47.075 46.9987 52.7625 499.548 -60.5331 54.368 -71.3655 -1169.32 ENERGY: 1584700 6462.7016 12139.4327 5024.8798 248.5745 -113433.1503 1288.0976 1.6091 0.0000 35333.5767 -52934.2785 309.5708 -88267.8551 -52752.5576 310.0397 -11835.9962 132.8782 456806.6058 18.1710 19.9883 SMD 1584800 -21.9448 -7.8385 -10.606 0 -0 9.44985 PRESSURE: 1584800 -11549.3 -207.19 6.97874 -207.19 -12138.8 -387.15 -2.871 -397.438 -13496.5 GPRESSURE: 1584800 632.546 27.0471 -95.4942 -149.254 57.0457 -497.325 -12.8222 -356.966 -1464.08 PRESSAVG: 1584800 787.503 96.6021 78.7171 96.6021 424.391 -160.277 71.7414 -170.852 -1169.68 GPRESSAVG: 1584800 785.943 93.8185 87.9227 95.1842 433.829 -163.673 69.3505 -171.583 -1163.88 ENERGY: 1584800 6342.7627 12235.1070 5058.2289 266.4627 -113134.4402 938.2214 1.3861 0.0000 35345.7095 -52946.5619 309.6771 -88292.2714 -52761.7010 309.5743 -12394.8436 -258.1621 457871.9668 14.0700 18.6307 SMD 1584900 -22.0194 -7.78214 -10.7391 0 -0 18.6265 PRESSURE: 1584900 -12060.5 82.7642 287.852 82.7642 -11812.4 -328.914 275.065 -337.181 -13594.8 GPRESSURE: 1584900 463.423 285.924 140.293 21.055 416.568 -249.198 179.32 -270.474 -1363.4 PRESSAVG: 1584900 647.478 79.1255 -0.501574 79.1255 494.043 -86.6916 -15.2555 -96.4164 -1234.55 GPRESSAVG: 1584900 646.818 83.119 4.30723 80.6674 496.541 -85.9536 -14.1638 -94.6164 -1240.21 ENERGY: 1584900 6405.7123 12410.2478 5003.9801 261.6291 -113590.7529 1437.2106 3.1325 0.0000 35075.3770 -52993.4636 307.3086 -88068.8406 -52808.8374 309.0507 -12489.2320 -161.1365 456772.4295 -31.0102 -32.2838 SMD 1585000 -22.2361 -7.50429 -10.7101 0 -0 16.5421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1585000 -11425.6 -135.597 550.395 -135.597 -11806.1 91.4153 546.633 78.5472 -12887.3 GPRESSURE: 1585000 1016.68 -112.487 197.389 -31.8793 555.04 -297.621 285.984 -263.267 -837.062 PRESSAVG: 1585000 731.761 88.8546 179.2 88.8546 367.578 24.6336 173.995 15.0147 -1073.1 GPRESSAVG: 1585000 733.874 93.9362 167.789 79.2124 358.47 35.5713 175.436 10.6926 -1070.02 TIMING: 1585000 CPU: 36875.7, 0.0232365/step Wall: 36875.7, 0.0232365/step, 28.4969 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1585000 6426.8379 12174.6131 5008.1010 252.2710 -113464.3550 1326.6972 2.1185 0.0000 35293.5490 -52980.1672 309.2201 -88273.7162 -52787.1939 309.0356 -12039.6497 244.8862 456328.6324 8.7467 7.4428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1585000 WRITING COORDINATES TO DCD FILE AT STEP 1585000 WRITING COORDINATES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART VELOCITIES SMD 1585100 -21.8774 -7.52738 -10.6085 0 -0 9.41382 PRESSURE: 1585100 -11368.2 185.535 -87.0192 185.535 -11668.5 237.948 -90.737 219.514 -12704 GPRESSURE: 1585100 653.189 207.979 -191.488 212.945 620.531 -134.94 28.2706 -219.461 -872.818 PRESSAVG: 1585100 645.36 30.7747 94.3992 30.7747 426.45 4.67415 92.1879 -13.0592 -1117.17 GPRESSAVG: 1585100 645.494 29.2177 94.964 33.3491 430.453 -6.5514 90.5739 -3.31696 -1120.42 ENERGY: 1585100 6379.2012 12255.2844 5014.6846 281.2576 -113543.5641 1238.6221 1.3339 0.0000 35362.6738 -53010.5064 309.8258 -88373.1803 -52825.3437 309.9821 -11913.5375 133.6341 455941.0078 -15.1191 -14.8225 SMD 1585200 -21.5571 -8.09358 -10.515 0 -0 2.85084 PRESSURE: 1585200 -11817.1 276.294 328.322 276.294 -11408.1 -84.21 314.071 -94.2761 -13005.7 GPRESSURE: 1585200 730.922 112.603 242.22 397.026 647.897 10.5484 259.872 -112.011 -831.292 PRESSAVG: 1585200 666.337 42.7199 26.8622 42.7199 403.748 -37.3365 21.3612 -51.9851 -1037.61 GPRESSAVG: 1585200 669.466 37.4144 29.6977 52.0111 400.013 -26.4992 24.3704 -60.1202 -1035.93 ENERGY: 1585200 6438.4285 12215.5372 4992.6346 262.0671 -113320.4658 1172.8043 1.6465 0.0000 35185.6967 -53051.6508 308.2752 -88237.3476 -52865.1650 309.1193 -12076.9914 182.5091 455832.8066 10.8232 11.1824 SMD 1585300 -21.7761 -8.16092 -10.6913 0 -0 15.0273 PRESSURE: 1585300 -11651.1 7.85179 58.3315 7.85179 -11710.7 320.819 37.4509 307.373 -13107.2 GPRESSURE: 1585300 753.421 -1.48068 135.513 206.753 504.644 47.4493 123.215 106.996 -834.401 PRESSAVG: 1585300 872.28 95.0703 61.0906 95.0703 423.996 2.45717 41.8233 -9.00954 -1202.69 GPRESSAVG: 1585300 863.124 99.1838 66.9697 94.2577 428.164 -0.670957 47.9822 -1.15865 -1206.66 ENERGY: 1585300 6351.5077 12194.9301 5035.7913 250.2546 -113403.0535 1284.5029 1.2120 0.0000 35186.4151 -53098.4397 308.2815 -88284.8548 -52915.4517 308.3086 -12156.3115 141.2213 455537.4334 31.1937 28.2079 SMD 1585400 -21.6698 -7.61744 -10.3916 0 0 -5.86485 PRESSURE: 1585400 -11179.1 -187.769 -119.445 -187.769 -11142.6 -71.7959 -128.918 -83.0804 -12301.9 GPRESSURE: 1585400 820.339 94.9016 -120.962 -99.4103 920.822 -208.238 47.0127 -89.6557 -454.311 PRESSAVG: 1585400 751.762 -11.4832 57.5985 -11.4832 369.291 36.7045 44.6801 22.1054 -1244.95 GPRESSAVG: 1585400 757.768 -10.3608 66.1504 -14.4028 370.291 24.6716 38.8904 29.7193 -1242.27 ENERGY: 1585400 6440.3189 12175.7318 4969.2511 251.5978 -113325.2528 1283.3854 1.0559 0.0000 35124.4018 -53079.5102 307.7382 -88203.9120 -52901.3255 308.2886 -11541.2083 428.9500 455286.6544 -41.3007 -38.0716 SMD 1585500 -21.167 -7.4315 -10.2262 0 0 -17.4219 PRESSURE: 1585500 -11396.7 126.157 34.5258 126.157 -12474.1 124.801 35.7025 125.479 -14042.6 GPRESSURE: 1585500 366.445 253.513 48.8721 -74.2444 41.7419 -31.1822 62.3458 -121.337 -1717.8 PRESSAVG: 1585500 749.462 102.52 92.5518 102.52 382.554 6.2353 87.1099 0.0175443 -1088.25 GPRESSAVG: 1585500 753.213 103.213 89.6734 103.385 379.865 20.9267 80.63 -8.3137 -1083.43 ENERGY: 1585500 6379.2247 12255.4407 5068.3430 257.1079 -113115.9484 943.4875 1.4359 0.0000 35245.2770 -52965.6316 308.7972 -88210.9087 -52777.3943 308.1006 -12637.8246 -436.5384 455833.7750 14.5872 16.5503 SMD 1585600 -21.3792 -7.48167 -10.1252 0 0 -24.5121 PRESSURE: 1585600 -11639.6 311.031 186.41 311.031 -12646.3 -148.177 180.029 -140.038 -14145.1 GPRESSURE: 1585600 406.926 87.9179 325.741 66.8574 -96.8538 -256.071 175.49 -170.028 -1711.4 PRESSAVG: 1585600 748.621 153.39 153.246 153.39 325.767 -66.2078 151.018 -60.7795 -1060.76 GPRESSAVG: 1585600 743.558 153.165 149.079 139.427 326.703 -80.0981 151.799 -67.5563 -1058.22 ENERGY: 1585600 6291.7296 12236.0782 5010.1469 258.0861 -113166.7078 1016.3861 1.8713 0.0000 35351.4551 -53000.9544 309.7275 -88352.4095 -52804.5019 309.5045 -12810.3604 -467.1095 455975.1506 4.5442 4.0140 SMD 1585700 -21.8679 -7.81498 -10.3242 0 0 -10.7565 PRESSURE: 1585700 -11262.5 -11.7897 -272.914 -11.7897 -11317.2 235.016 -288.335 237.07 -13012.9 GPRESSURE: 1585700 1016.48 43.9331 -67.9122 -25.9908 846.822 65.9885 7.20604 117.424 -554.307 PRESSAVG: 1585700 735.167 108.646 59.8348 108.646 376.326 79.796 49.1092 87.0109 -1139.03 GPRESSAVG: 1585700 733.621 106.013 55.2577 125.149 380.287 91.5778 50.2899 94.7681 -1141.1 ENERGY: 1585700 6293.9997 12191.5532 5030.0272 266.4416 -113353.7758 1365.8139 4.5342 0.0000 35226.1317 -52975.2741 308.6295 -88201.4059 -52789.0278 308.6974 -11864.1633 436.3304 455277.9161 -9.1780 -9.0628 SMD 1585800 -21.2472 -8.38857 -10.4798 0 0 -0.0158217 PRESSURE: 1585800 -12078.9 270.911 42.0977 270.911 -11822.5 -16.7486 33.4645 -13.0953 -13703.4 GPRESSURE: 1585800 384.604 95.1926 101.653 141.229 477.926 18.7417 210.326 8.11561 -1318.57 PRESSAVG: 1585800 643.922 146.449 -10.7891 146.449 374.392 131.021 -20.3343 131.863 -961.83 GPRESSAVG: 1585800 656.529 141.914 -18.4364 146.458 360.315 126.32 -23.6915 138.468 -968.824 ENERGY: 1585800 6376.0926 12201.1100 5007.0479 260.0105 -113054.2994 1189.0913 2.6941 0.0000 35075.6785 -52942.5746 307.3113 -88018.2531 -52758.0418 308.8926 -12534.9337 -152.0146 455711.3752 18.8279 16.0065 SMD 1585900 -21.2528 -7.87572 -10.3291 0 0 -10.552 PRESSURE: 1585900 -11143.9 -55.6694 -98.827 -55.6694 -12038.7 -167.267 -112.329 -159.992 -13196.3 GPRESSURE: 1585900 874.561 -80.3155 80.3338 -9.72783 336.412 -185.682 -167.872 -155.508 -1079.9 PRESSAVG: 1585900 655.464 212.775 18.9784 212.775 505.638 31.7588 6.9683 39.6678 -1136.82 GPRESSAVG: 1585900 643.841 216.943 32.0303 207.313 505.46 23.155 4.77629 29.113 -1140.11 ENERGY: 1585900 6481.5347 12300.6923 4982.1277 233.8366 -113206.5538 1187.9766 1.7839 0.0000 34936.7917 -53081.8105 306.0944 -88018.6021 -52903.1163 308.8861 -12126.3113 43.6897 455815.6021 8.0953 3.0639 SMD 1586000 -21.1938 -7.86982 -10.5448 0 -0 4.36445 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1586000 -11162.9 286.834 -37.45 286.834 -11658.1 -161.92 -44.2068 -159.123 -13057.8 GPRESSURE: 1586000 883.985 307.147 -192.634 277.871 525.726 -39.6517 -171.625 22.5322 -887.673 PRESSAVG: 1586000 727.198 154.605 -58.8874 154.605 471.333 69.4573 -65.0788 75.0792 -1153.56 GPRESSAVG: 1586000 721.304 165.819 -66.2682 156.064 472.55 74.5348 -50.7329 74.2737 -1145.91 TIMING: 1586000 CPU: 36899, 0.023276/step Wall: 36899, 0.023276/step, 28.5389 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1586000 6348.7505 12203.2728 5048.0141 247.8973 -113090.2084 1150.3922 1.1765 0.0000 35118.0391 -52972.6659 307.6824 -88090.7050 -52787.6445 308.3127 -11959.5959 174.0127 456284.2785 14.9892 15.9803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1586000 WRITING COORDINATES TO DCD FILE AT STEP 1586000 WRITING COORDINATES TO RESTART FILE AT STEP 1586000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1586000 FINISHED WRITING RESTART VELOCITIES SMD 1586100 -21.4172 -7.46216 -10.7027 0 -0 15.266 PRESSURE: 1586100 -11366 -70.8308 204.117 -70.8308 -11988 -80.8746 198.894 -83.3873 -12921.8 GPRESSURE: 1586100 588.644 -237.786 198.307 -94.7134 -194.246 0.627955 64.7662 72.5182 -1186.23 PRESSAVG: 1586100 741.33 161.149 114.759 161.149 266.49 73.9948 108.934 76.281 -1103.84 GPRESSAVG: 1586100 745.415 160.423 106.992 160.87 267.606 75.1247 114.242 74.5558 -1104 ENERGY: 1586100 6433.5359 12241.9177 5022.4835 243.4373 -113210.1327 1186.6555 1.0624 0.0000 35108.4959 -52972.5445 307.5988 -88081.0405 -52781.2395 308.3135 -12091.9308 -263.9432 455547.1385 -32.0060 -30.3277 SMD 1586200 -22.1685 -7.62133 -10.8695 0 -0 26.7816 PRESSURE: 1586200 -11206.6 96.1532 30.8412 96.1532 -12110.3 59.0642 14.9982 60.9337 -13298.7 GPRESSURE: 1586200 808.719 162.709 53.9578 -68.895 -62.1453 115.188 -50.5309 60.5238 -1303.51 PRESSAVG: 1586200 798.387 71.9535 79.1389 71.9535 353.596 -37.6146 68.8454 -38.6595 -1071.31 GPRESSAVG: 1586200 804.409 68.2928 84.8886 71.5491 351.791 -33.6858 74.7402 -43.4563 -1062.58 ENERGY: 1586200 6350.7040 12207.7030 5060.7659 261.3047 -113226.0141 1045.7668 0.9211 0.0000 35349.3243 -52949.5243 309.7088 -88298.8486 -52768.7955 309.5796 -12205.1855 -185.6472 455136.5546 26.8910 31.2059 SMD 1586300 -22.2019 -7.62439 -10.4344 0 0 -3.51778 PRESSURE: 1586300 -11054.8 -129.551 20.2832 -129.551 -11429.9 110.522 5.9156 114.979 -13266.8 GPRESSURE: 1586300 1039.41 -156.02 111.25 -99.0455 775.45 18.0511 -140.687 63.8265 -1071.08 PRESSAVG: 1586300 821.292 53.0912 66.8883 53.0912 353.837 66.4312 52.8421 69.0268 -1247.18 GPRESSAVG: 1586300 826.266 52.5153 73.0277 51.0011 362.668 65.6152 33.4106 71.9087 -1248.97 ENERGY: 1586300 6245.5157 12242.7437 5036.5491 249.6082 -113102.1004 1072.0696 0.8831 0.0000 35353.4773 -52901.2537 309.7452 -88254.7310 -52715.4355 309.3470 -11917.1549 247.9259 454251.2732 -24.0177 -20.0137 SMD 1586400 -21.7951 -7.79822 -9.77633 0 0 -49.307 PRESSURE: 1586400 -11430.3 21.0415 233.295 21.0415 -12232.7 161.684 232.049 167.129 -14092.4 GPRESSURE: 1586400 774.808 76.7799 239.232 54.8101 184.571 184.783 33.1672 213.877 -1528.6 PRESSAVG: 1586400 795.89 70.4488 39.1698 70.4488 479.963 -2.24202 32.7106 5.19767 -1256.38 GPRESSAVG: 1586400 793.894 77.5245 37.7898 68.8587 477.783 0.493756 26.8512 4.85363 -1261.27 ENERGY: 1586400 6374.3118 12102.9191 5107.6762 246.3890 -113223.8050 1132.3899 1.6902 0.0000 35353.7027 -52904.7261 309.7472 -88258.4288 -52722.7533 309.2237 -12585.1038 -189.7409 454767.5867 6.4915 3.4673 SMD 1586500 -21.6868 -8.132 -9.42974 0 0 -73.4571 PRESSURE: 1586500 -11442 109.815 144.607 109.815 -12117.8 268.51 138.162 277 -13988.3 GPRESSURE: 1586500 685.62 158.011 171.322 -19.9955 182.82 129.29 12.9244 97.3989 -1510.22 PRESSAVG: 1586500 903.784 61.622 50.8523 61.622 498.163 52.0102 48.1378 56.0255 -1267.6 GPRESSAVG: 1586500 888.559 53.1761 55.1013 65.295 499.902 53.5052 54.5381 65.9875 -1268.86 ENERGY: 1586500 6371.4332 12206.9498 5076.4778 246.2155 -112984.3136 1023.5805 1.3787 0.0000 35029.0670 -53029.2111 306.9029 -88058.2782 -52842.4292 309.0767 -12516.0412 -213.9265 455418.4216 44.7818 39.8660 SMD 1586600 -21.4775 -8.09688 -9.3043 0 0 -82.2423 PRESSURE: 1586600 -11215.7 -243.073 47.7289 -243.073 -11551.1 16.2835 46.1762 29.5616 -13082.6 GPRESSURE: 1586600 1112.05 -156.381 14.0197 -78.5571 514.177 -120.412 -74.4617 102.494 -1148.15 PRESSAVG: 1586600 800.583 14.3918 -35.6309 14.3918 460.152 85.1331 -42.0969 95.592 -1293.84 GPRESSAVG: 1586600 807.492 10.9029 -32.4811 13.298 454.833 90.4145 -36.579 87.0961 -1290.44 ENERGY: 1586600 6244.6005 12295.3782 5039.0083 247.0204 -113117.9258 1015.4233 1.6736 0.0000 35235.6943 -53039.1272 308.7132 -88274.8216 -52852.4424 308.2329 -11949.7978 159.3595 455208.5155 -11.0355 -9.3713 SMD 1586700 -21.587 -7.99988 -9.12838 0 0 -94.5342 PRESSURE: 1586700 -10929.2 187.505 149.674 187.505 -11747.9 88.5579 137.707 87.8755 -13414.4 GPRESSURE: 1586700 1032.83 52.6468 84.4452 34.3243 601.095 143.999 1.86767 119.92 -1103 PRESSAVG: 1586700 785.379 79.5882 20.748 79.5882 541.106 -73.5615 14.6374 -67.9145 -1330.32 GPRESSAVG: 1586700 788.375 85.0794 17.2805 76.5704 547.427 -82.4964 10.9772 -56.9083 -1331.14 ENERGY: 1586700 6374.6726 12201.7418 4943.9599 257.5459 -112998.8185 1069.2234 1.0142 0.0000 35206.1483 -52944.5124 308.4544 -88150.6607 -52768.5142 308.5285 -12030.5061 176.9737 454982.1850 -1.2777 1.5531 SMD 1586800 -21.9658 -7.68505 -9.55847 0 0 -64.7219 PRESSURE: 1586800 -11587.2 31.5879 -70.4147 31.5879 -11516.3 390.28 -85.1591 399.102 -14031.2 GPRESSURE: 1586800 694.343 68.1198 91.5178 80.5033 648.244 182.69 -20.7616 196.948 -1696.64 PRESSAVG: 1586800 792.15 153.553 45.5529 153.553 526.995 49.5709 32.957 49.8673 -1246.15 GPRESSAVG: 1586800 784.762 142.551 38.7768 163.391 521.068 43.8555 39.3144 51.2442 -1245.77 ENERGY: 1586800 6393.4380 12185.0399 5003.3732 247.6280 -113029.4499 1060.6424 2.0070 0.0000 35237.2377 -52900.0836 308.7268 -88137.3213 -52714.2554 309.6691 -12378.2379 -118.0177 455069.2242 24.3313 20.0206 SMD 1586900 -22.362 -7.41052 -10.5098 0 -0 1.30896 PRESSURE: 1586900 -11305.7 -244.23 -376.802 -244.23 -10720.6 326.71 -389.63 337.2 -13829.4 GPRESSURE: 1586900 1002.41 -59.8549 -204.922 -63.1627 862.268 193.104 -217.062 92.7034 -1502.51 PRESSAVG: 1586900 672.237 32.6295 56.478 32.6295 577.353 128.759 44.5628 140.434 -1255.22 GPRESSAVG: 1586900 674.347 41.4688 69.6003 27.1205 570.878 135.164 43.7084 130.443 -1247.74 ENERGY: 1586900 6379.6549 12269.1420 5093.6445 257.4708 -113191.6928 1095.6375 1.5335 0.0000 35134.5610 -52960.0484 307.8272 -88094.6094 -52774.4766 309.8267 -11951.9055 120.7229 455650.4424 -1.8760 -0.8372 SMD 1587000 -22.0735 -7.05182 -10.7558 0 -0 18.3315 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1587000 -11580.1 8.2146 -403.734 8.2146 -11204.9 -193.689 -413.29 -189.548 -13542.8 GPRESSURE: 1587000 747.762 34.7766 -123.999 52.2147 788.403 -215.134 -326.484 -118.556 -1087.76 PRESSAVG: 1587000 660.893 78.2726 -40.1449 78.2726 512.604 13.232 -50.8958 18.5159 -1302.1 GPRESSAVG: 1587000 669.877 80.2186 -50.3223 86.3371 523.005 14.9607 -54.0863 26.2546 -1310.54 TIMING: 1587000 CPU: 36922.3, 0.0233135/step Wall: 36922.3, 0.0233135/step, 28.5785 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1587000 6318.8565 12046.7315 5046.1115 268.8878 -113240.6402 1277.4721 1.6244 0.0000 35285.6644 -52995.2919 309.1510 -88280.9563 -52810.2340 308.5712 -12109.2615 149.4701 455688.1542 -42.8688 -39.2209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1587000 WRITING COORDINATES TO DCD FILE AT STEP 1587000 WRITING COORDINATES TO RESTART FILE AT STEP 1587000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1587000 FINISHED WRITING RESTART VELOCITIES SMD 1587100 -21.8982 -7.37487 -10.9507 0 -0 31.8025 PRESSURE: 1587100 -12406.9 259.71 -66.506 259.71 -11506.5 -7.53337 -59.8906 6.87297 -13673.3 GPRESSURE: 1587100 -2.53186 49.1136 -32.4123 142.598 618.446 -138.218 -20.3152 21.1954 -1349.29 PRESSAVG: 1587100 745.549 57.3653 50.6869 57.3653 570.797 14.659 48.8104 22.3582 -1264.24 GPRESSAVG: 1587100 742.777 50.3583 57.2508 59.7445 561.129 18.8839 45.7945 23.6914 -1259.29 ENERGY: 1587100 6432.3214 12267.9564 4989.9414 247.3987 -113411.9376 1225.8419 1.8231 0.0000 35350.9008 -52895.7538 309.7226 -88246.6545 -52707.1403 309.2092 -12528.9112 -244.4597 455720.4690 17.3693 14.8729 SMD 1587200 -22.1232 -7.60112 -10.3935 0 0 -6.9846 PRESSURE: 1587200 -11749.7 249.523 -183.062 249.523 -10904.2 0.59588 -166.392 6.74159 -13813 GPRESSURE: 1587200 523.033 212.939 55.7878 103.938 910.459 119.168 115.729 26.0958 -1676.04 PRESSAVG: 1587200 650.796 38.6718 43.1343 38.6718 682.389 -57.1522 51.7281 -44.8825 -1203.57 GPRESSAVG: 1587200 643.488 37.4164 33.5505 26.1825 688.103 -55.4715 59.3991 -54.9622 -1211.14 ENERGY: 1587200 6349.4580 12279.9653 5009.4715 249.7953 -113515.8940 1441.1480 1.5745 0.0000 35194.3224 -52990.1590 308.3508 -88184.4814 -52804.2761 309.3698 -12155.6516 -80.8495 455735.8689 43.2033 40.1517 SMD 1587300 -22.108 -7.81006 -10.2191 0 0 -19.1674 PRESSURE: 1587300 -11666.1 -131.374 18.5841 -131.374 -11381.7 54.8492 32.5671 57.2633 -12833.7 GPRESSURE: 1587300 770.538 -18.4858 104.987 11.7987 808.388 -20.3527 205.77 88.7752 -989.202 PRESSAVG: 1587300 601.815 28.31 2.62033 28.31 599.549 8.55166 18.7756 13.6424 -1373.97 GPRESSAVG: 1587300 613.012 38.2127 9.38246 32.2262 613.871 -7.70241 10.5459 37.064 -1368.84 ENERGY: 1587300 6346.5333 12229.6674 5023.8386 238.1476 -113602.6878 1513.6750 0.9327 0.0000 35229.0006 -53020.8928 308.6546 -88249.8934 -52830.2199 309.5370 -11960.4989 196.5748 456343.3591 -57.5351 -47.3194 SMD 1587400 -21.3455 -7.69119 -10.4791 0 0 -1.17706 PRESSURE: 1587400 -11939.8 -89.4208 -153.005 -89.4208 -11619.4 161.666 -145.111 165.619 -13659.7 GPRESSURE: 1587400 444.669 -16.7766 86.539 -41.0204 516.056 71.5857 -15.9966 -59.1612 -1545.53 PRESSAVG: 1587400 666.592 68.1118 16.5949 68.1118 506.021 61.8575 28.3804 62.6885 -1189.67 GPRESSAVG: 1587400 669.178 57.315 7.72904 73.6586 495.854 73.8779 23.1197 41.8815 -1190.5 ENERGY: 1587400 6285.7556 12237.8174 5046.0670 245.8162 -113348.1064 1183.3452 0.5704 0.0000 35295.1266 -53053.6080 309.2339 -88348.7346 -52862.5097 308.7938 -12406.3026 -194.9366 456881.7548 -5.6846 -8.4877 SMD 1587500 -21.3518 -7.80854 -10.4125 0 0 -5.86881 PRESSURE: 1587500 -11725.6 -204.548 -61.7263 -204.548 -11852.6 -291.78 -59.0469 -279.52 -13278.2 GPRESSURE: 1587500 853.749 -110.641 -20.335 -77.1458 916.62 -192.95 86.7495 -242.835 -695.684 PRESSAVG: 1587500 702.749 -34.3979 71.4635 -34.3979 550.781 4.35126 73.8764 13.1059 -1195.32 GPRESSAVG: 1587500 694.004 -30.9431 79.7972 -38.7651 550.627 7.59229 76.6122 13.8893 -1191.93 ENERGY: 1587500 6470.9438 12319.7221 5054.9129 251.9509 -113729.8816 1329.9159 0.9475 0.0000 35197.1483 -53104.3402 308.3755 -88301.4885 -52920.7250 309.3480 -12285.4791 358.2282 454554.9301 19.4033 17.5658 SMD 1587600 -21.6743 -7.67643 -10.4331 0 0 -4.51187 PRESSURE: 1587600 -11726.7 -82.1553 -399.351 -82.1553 -11379.1 47.9978 -393.297 59.4438 -13422.9 GPRESSURE: 1587600 974.899 69.4804 -253.831 117.663 919.267 -116.752 -325.763 30.5689 -779.207 PRESSAVG: 1587600 674.897 -29.5174 -31.9342 -29.5174 535.25 -59.6195 -26.2531 -47.4036 -1250.05 GPRESSAVG: 1587600 672.661 -34.376 -42.1774 -35.4067 538.694 -63.8241 -22.5188 -43.0777 -1258.57 ENERGY: 1587600 6340.5801 12324.1836 5062.2215 246.4319 -113769.0251 1305.2771 1.3874 0.0000 35365.8271 -53123.1165 309.8534 -88488.9436 -52935.8740 309.7586 -12176.2427 371.6532 454077.4356 -13.3016 -15.7384 SMD 1587700 -21.837 -7.47877 -10.6312 0 -0 9.18859 PRESSURE: 1587700 -12030.7 43.1602 2.00524 43.1602 -12456.5 47.1944 14.9125 59.0101 -14052.8 GPRESSURE: 1587700 426.962 258.325 48.704 225.541 -32.7207 56.1415 47.1578 -101.325 -1646.06 PRESSAVG: 1587700 687.371 51.0464 -51.5615 51.0464 498.879 -38.129 -40.2849 -26.285 -1107.09 GPRESSAVG: 1587700 688.508 59.9089 -42.334 43.6804 490.769 -41.4559 -43.4794 -24.8111 -1104.2 ENERGY: 1587700 6492.1490 12249.6967 5061.5020 237.4715 -113402.8466 1178.6985 1.6446 0.0000 35058.8774 -53122.8068 307.1641 -88181.6842 -52940.6145 308.5003 -12846.6609 -417.2721 454727.9727 26.3880 25.0258 SMD 1587800 -22.1047 -7.21951 -10.8314 0 -0 23.0225 PRESSURE: 1587800 -11436.5 54.1765 218.183 54.1765 -11839.5 -202.158 212.027 -197.057 -13137 GPRESSURE: 1587800 797.462 51.1189 178.69 101.213 644.54 -228.778 28.978 -128.988 -968.734 PRESSAVG: 1587800 714.556 136.891 -9.15838 136.891 498.111 92.7738 -9.83905 101.273 -1188.47 GPRESSAVG: 1587800 713.168 132.326 -3.70828 149.232 504.594 94.0301 -9.61177 91.0419 -1185.07 ENERGY: 1587800 6540.7720 12336.1827 4992.1446 237.9028 -113675.1966 1225.9420 0.8878 0.0000 35254.5296 -53086.8351 308.8783 -88341.3647 -52907.6449 309.3692 -12137.6592 157.7562 453838.2711 8.0660 10.8969 SMD 1587900 -22.1644 -7.52827 -10.3079 0 0 -13.4157 PRESSURE: 1587900 -11685 95.7548 -28.9854 95.7548 -11614.2 27.2449 -36.5217 30.1655 -12999.6 GPRESSURE: 1587900 551.268 59.892 -145.38 19.969 521.234 -45.6822 58.1116 -88.0462 -1080.36 PRESSAVG: 1587900 647.358 71.1325 88.8519 71.1325 555.797 54.4422 81.6169 56.8361 -1245.26 GPRESSAVG: 1587900 657.321 71.6134 78.7113 75.3989 551.107 53.2766 85.0284 62.7569 -1245.58 ENERGY: 1587900 6380.9824 12338.9252 5053.1120 241.7023 -113693.1026 1335.7279 1.3241 0.0000 35327.5190 -53013.8098 309.5177 -88341.3288 -52824.9004 309.5802 -12099.5833 -2.6192 454657.2325 -14.0366 -12.3847 SMD 1588000 -22.0973 -7.59741 -10.0725 0 0 -29.8397 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1588000 -11376.6 26.4502 133.161 26.4502 -11689.7 233.081 129.798 241.01 -13165.8 GPRESSURE: 1588000 628.134 32.4701 82.0429 -20.3976 398.127 -35.8349 280.779 -119.457 -1421.34 PRESSAVG: 1588000 618.91 21.7651 125.74 21.7651 537.563 30.4771 120.075 37.4047 -1170.64 GPRESSAVG: 1588000 617.003 20.9272 126.29 17.1352 542.337 27.8188 123.331 37.7715 -1177.46 TIMING: 1588000 CPU: 36945.5, 0.0232303/step Wall: 36945.5, 0.0232303/step, 28.47 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1588000 6357.2890 12343.5270 5037.6098 266.0419 -113408.1592 1196.9992 0.8964 0.0000 35141.1361 -53064.6598 307.8848 -88205.7958 -52870.4492 309.2197 -12077.3481 -131.6948 455361.2140 -4.7212 -6.0410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1588000 WRITING COORDINATES TO DCD FILE AT STEP 1588000 WRITING COORDINATES TO RESTART FILE AT STEP 1588000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1588000 FINISHED WRITING RESTART VELOCITIES SMD 1588100 -21.7857 -7.67891 -9.98551 0 0 -35.9546 PRESSURE: 1588100 -11463.9 139.009 378.422 139.009 -11293.4 -65.7642 375.624 -45.8198 -13471.3 GPRESSURE: 1588100 840.286 60.6048 248.815 100.802 867.128 -82.4095 352.898 -87.0398 -1027.18 PRESSAVG: 1588100 676.857 123.061 69.3898 123.061 491.071 73.4437 66.8061 88.5676 -1162.34 GPRESSAVG: 1588100 674.594 120.828 78.8636 117.239 491.521 73.8636 55.3745 85.5409 -1153.63 ENERGY: 1588100 6463.7821 12268.4247 5041.9441 269.5181 -113553.0007 1222.2997 1.9322 0.0000 35216.5218 -53068.5780 308.5453 -88285.0998 -52887.8005 309.5299 -12076.2092 226.7445 454572.5912 1.8610 4.1606 SMD 1588200 -22.0355 -7.73856 -10.2502 0 0 -17.6305 PRESSURE: 1588200 -12005.9 403.473 -126.685 403.473 -11321.4 51.6299 -128.385 62.6044 -13138.2 GPRESSURE: 1588200 565.84 56.6065 -28.5293 104.869 666.376 135.14 90.3673 -103.015 -858.044 PRESSAVG: 1588200 626.626 189.546 151.209 189.546 571.838 23.9064 145.991 42.5697 -1204.27 GPRESSAVG: 1588200 629.971 182.754 135.375 201.348 562.182 24.3702 159.108 49.8244 -1211.3 ENERGY: 1588200 6333.4296 12146.3072 5050.8498 262.7921 -113439.6498 1336.8160 0.6571 0.0000 35221.1560 -53087.6419 308.5859 -88308.7979 -52900.1661 308.6273 -12155.1672 124.7236 455078.9126 -1.9363 -6.3824 LDB: ============= START OF LOAD BALANCING ============== 36994.6 LDB: ============== END OF LOAD BALANCING =============== 36994.6 SMD 1588300 -22.2165 -7.26287 -10.5638 0 -0 4.08482 PRESSURE: 1588300 -11539.3 27.4338 360.378 27.4338 -11216.7 142.924 357.974 152.859 -13405.6 GPRESSURE: 1588300 1259.44 -109.711 74.9985 32.1536 1088.5 109.842 255.074 -259.04 -916.597 PRESSAVG: 1588300 599.795 66.812 113.942 66.812 577.059 38.7427 114.97 51.1087 -1206.86 GPRESSAVG: 1588300 600.391 79.9826 119.038 69.0699 579.715 34.8111 112.274 45.5621 -1206.19 ENERGY: 1588300 6326.2431 12249.1210 5064.4364 257.5987 -113684.1174 1535.4535 0.7209 0.0000 35142.0076 -53108.5362 307.8924 -88250.5438 -52926.5342 308.4779 -12053.8518 477.1123 454572.8217 -10.0014 -8.6935 LDB: ============= START OF LOAD BALANCING ============== 36996.9 LDB: TIME 36996.9 LOAD: AVG 1.54226 MAX 1.58194 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26038 LDB: TIME 36996.9 LOAD: AVG 1.54226 MAX 1.58194 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26038 LDB: ============== END OF LOAD BALANCING =============== 36996.9 SMD 1588400 -22.0083 -7.56102 -10.8421 0 -0 23.3522 PRESSURE: 1588400 -11704.4 34.7499 476.654 34.7499 -11772.2 173.375 474.828 179.636 -14389 GPRESSURE: 1588400 760.444 26.4899 160.17 174.37 514.112 82.2884 92.3008 95.8563 -1796.59 PRESSAVG: 1588400 741.115 19.0865 30.2109 19.0865 484.574 21.7955 28.6916 28.6872 -1245.43 GPRESSAVG: 1588400 732.948 20.3898 38.2128 22.027 488.686 33.8441 31.1765 27.6495 -1234.62 ENERGY: 1588400 6386.4583 12228.2370 5063.4912 245.0415 -113228.6359 1083.6042 1.0542 0.0000 35107.6494 -53113.1001 307.5914 -88220.7495 -52930.5194 309.2583 -12621.8664 -174.0112 455379.6089 -6.5801 -4.3298 SMD 1588500 -21.8285 -7.99806 -10.7048 0 -0 13.7434 PRESSURE: 1588500 -11924.6 230.89 223.591 230.89 -11811.3 325.492 233.974 328.988 -13871.1 GPRESSURE: 1588500 283.016 230.348 71.3986 121.038 47.2968 162.645 359.453 287.602 -1711.93 PRESSAVG: 1588500 683.017 74.1966 22.3626 74.1966 524.95 2.35245 26.3293 5.73728 -1150.79 GPRESSAVG: 1588500 692.504 70.0003 14.3577 63.0492 514.17 2.22036 23.5145 3.06658 -1160.84 ENERGY: 1588500 6416.5404 12150.0579 5017.6255 239.9859 -113203.9855 1031.4581 0.7056 0.0000 35223.5456 -53124.0665 308.6068 -88347.6121 -52942.3578 308.8029 -12535.6769 -460.5402 455928.4254 19.0574 15.2765 SMD 1588600 -21.5961 -7.95004 -10.5302 0 -0 1.54403 PRESSURE: 1588600 -11750.8 -6.00628 215.531 -6.00628 -10943.8 11.4379 221.871 17.0013 -13176 GPRESSURE: 1588600 586.602 190.881 160.082 40.6478 848.396 -86.7165 4.67465 55.0199 -1119.66 PRESSAVG: 1588600 675.248 54.9337 24.1377 54.9337 454.03 38.9471 34.2664 44.7602 -1072.17 GPRESSAVG: 1588600 671.646 55.3661 26.0869 50.4277 461.704 38.2302 30.4741 45.139 -1073.75 ENERGY: 1588600 6422.2965 12265.9179 5035.7219 256.4751 -113437.8897 1205.8685 0.4898 0.0000 35101.7679 -53149.3522 307.5399 -88251.1201 -52962.4254 308.3404 -11956.8835 105.1141 454683.2982 19.0353 19.8655 SMD 1588700 -21.6867 -8.02891 -10.7171 0 -0 14.4587 PRESSURE: 1588700 -12492.2 -100.891 265.254 -100.891 -11608.3 -29.8437 266.077 -34.7002 -13227.8 GPRESSURE: 1588700 90.6539 124.225 188.858 -73.5072 283.65 -40.208 170.138 -57.9261 -1238.06 PRESSAVG: 1588700 607.086 93.8433 37.073 93.8433 508.542 -22.032 40.5558 -21.2891 -1089.11 GPRESSAVG: 1588700 613.006 94.474 34.5931 92.0942 519.423 -23.0161 47.8025 -15.7445 -1093.87 ENERGY: 1588700 6354.5965 12258.1827 5007.9892 262.2991 -113095.3836 1034.7899 0.2736 0.0000 35080.1371 -53097.1154 307.3503 -88177.2525 -52918.3895 308.9166 -12442.7537 -287.9178 455699.2888 8.8385 12.8517 SMD 1588800 -21.8187 -7.86642 -10.5641 0 -0 3.7589 PRESSURE: 1588800 -11764.6 278.699 122.754 278.699 -11418 160.552 128.104 153.599 -12595.8 GPRESSURE: 1588800 540.852 484.277 170.996 339.641 991.404 264.841 207.272 163.077 -352.292 PRESSAVG: 1588800 497.131 80.5329 -12.6881 80.5329 563.713 21.7748 -12.6834 15.1833 -1138.37 GPRESSAVG: 1588800 486.701 85.374 -12.885 88.2755 559.153 30.0336 -17.391 10.1586 -1127.39 ENERGY: 1588800 6414.8219 12148.9187 5036.2854 279.3262 -113592.6391 1567.1139 0.4085 0.0000 35100.5575 -53045.2070 307.5293 -88145.7645 -52867.7713 308.8223 -11926.1516 393.3213 454927.6073 -25.8406 -27.1790 SMD 1588900 -21.9312 -7.79489 -10.5149 0 -0 0.269595 PRESSURE: 1588900 -11870.7 -240.026 421.327 -240.026 -12135.3 259.561 411.344 249.401 -12651.7 GPRESSURE: 1588900 372.011 -33.7799 371.51 -264.286 346.79 152.91 270.711 202.841 -683.888 PRESSAVG: 1588900 553.954 19.6666 119.025 19.6666 498.15 61.3794 118.472 49.8316 -993.367 GPRESSAVG: 1588900 557.765 15.5125 132.471 27.4365 497.089 56.2348 106.952 49.7692 -995.274 ENERGY: 1588900 6414.2257 12169.1990 5077.2099 252.3131 -113271.7133 1138.6443 0.5135 0.0000 35035.6410 -53183.9667 306.9605 -88219.6077 -53000.4799 308.4623 -12219.2488 11.6377 455848.7585 19.5790 19.8600 SMD 1589000 -21.6166 -7.77653 -10.5002 0 0 -0.817961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1589000 -11838.2 -216.128 81.9406 -216.128 -11848 -275.839 74.5279 -288.957 -13127.9 GPRESSURE: 1589000 461.123 152.991 -75.3946 -47.6051 294.177 -180.688 71.156 -141.584 -850.708 PRESSAVG: 1589000 635.572 38.771 86.4209 38.771 327.089 10.1875 77.9727 -1.01795 -989.938 GPRESSAVG: 1589000 630.785 42.9067 73.6614 28.7788 327.213 -3.46173 83.2134 14.7506 -989.679 TIMING: 1589000 CPU: 36968.8, 0.0233023/step Wall: 36968.8, 0.0233023/step, 28.5518 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1589000 6321.1845 12160.6233 5043.5720 243.5693 -113419.1600 1252.9805 0.7911 0.0000 35110.7633 -53285.6760 307.6187 -88396.4393 -53096.9834 307.6542 -12271.3765 -31.8029 456035.0146 -9.0921 -10.5603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1589000 WRITING COORDINATES TO DCD FILE AT STEP 1589000 WRITING COORDINATES TO RESTART FILE AT STEP 1589000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1589000 FINISHED WRITING RESTART VELOCITIES SMD 1589100 -21.2335 -8.12526 -10.5833 0 -0 4.88405 PRESSURE: 1589100 -12015.2 -263.818 -21.9013 -263.818 -12023.6 -61.4413 -18.6888 -75.3694 -13255.5 GPRESSURE: 1589100 252.806 -74.798 -19.397 -159.479 274.61 16.4732 -67.5854 308.979 -1294.59 PRESSAVG: 1589100 729.324 74.3239 119.06 74.3239 316.74 48.5988 116.403 31.2876 -970.572 GPRESSAVG: 1589100 731.877 76.2522 127.984 73.1974 313.079 53.9564 116.148 28.8842 -971.653 ENERGY: 1589100 6292.8563 12137.7408 5021.8044 249.2559 -113488.2663 1198.5173 1.5321 0.0000 35293.4974 -53293.0621 309.2197 -88586.5594 -53104.4726 308.3142 -12431.4170 -255.7239 456749.6123 25.1638 24.4345 SMD 1589200 -21.4861 -7.68294 -10.1527 0 0 -25.1045 PRESSURE: 1589200 -11190.5 -11.0942 5.93649 -11.0942 -11349.7 -206.551 -0.0691793 -219.963 -13307.7 GPRESSURE: 1589200 771.694 -23.4796 31.35 9.77978 1011.3 -130.584 -103.342 -21.3488 -1275.24 PRESSAVG: 1589200 552.293 66.2532 146.073 66.2532 475.848 74.2531 148.938 60.0018 -961.54 GPRESSAVG: 1589200 551.458 65.2148 140.169 66.1387 475.508 85.8788 158.926 48.9367 -972.615 ENERGY: 1589200 6253.8397 12034.0879 5022.8897 255.1987 -113254.0932 1382.8001 2.4987 0.0000 35034.4194 -53268.3590 306.9498 -88302.7784 -53085.3449 307.9380 -11949.2817 169.2500 455475.8115 22.2004 18.1169 SMD 1589300 -21.7053 -7.905 -10.2486 0 0 -18.5125 PRESSURE: 1589300 -11590.8 29.6973 232.105 29.6973 -11784.6 149.284 221.477 132.447 -13489.4 GPRESSURE: 1589300 587.601 52.2443 289.081 3.65672 336.753 -93.0219 133.37 42.2669 -1419.74 PRESSAVG: 1589300 648.634 42.2127 136.327 42.2127 402.297 164.488 128.071 149.126 -1094.97 GPRESSAVG: 1589300 658.193 32.5796 132.192 51.0388 398.35 154.176 122.94 148.662 -1086.28 ENERGY: 1589300 6303.4498 12238.4473 5033.3832 249.6873 -113264.1648 1176.9621 2.0258 0.0000 35016.1669 -53244.0425 306.7899 -88260.2094 -53050.7514 307.5686 -12288.2707 -165.1279 456339.0322 -14.6804 -9.9107 SMD 1589400 -21.6007 -7.4499 -10.145 0 0 -25.779 PRESSURE: 1589400 -11165.5 15.6439 -334.204 15.6439 -11242 269.927 -353.348 256.754 -13153.7 GPRESSURE: 1589400 1066.62 104.355 -51.6806 110.18 850.351 177.465 -208.407 -59.2636 -997.983 PRESSAVG: 1589400 654.772 -48.5297 18.6558 -48.5297 490.702 66.4646 2.78192 50.5313 -1144.85 GPRESSAVG: 1589400 649.048 -40.8132 24.3958 -51.9029 495.547 63.0757 2.8461 50.7622 -1140.98 ENERGY: 1589400 6275.0658 12158.6375 5055.4121 270.8052 -113686.2885 1602.6916 2.0344 0.0000 35105.5989 -53216.0430 307.5734 -88321.6418 -53024.8928 308.3090 -11853.7344 306.3302 455716.7193 0.2079 1.2050 SMD 1589500 -21.9311 -7.29596 -10.0927 0 0 -29.4774 PRESSURE: 1589500 -11911.2 -46.539 70.3823 -46.539 -12193.5 -130.422 74.89 -150.336 -13749.2 GPRESSURE: 1589500 218.351 168.519 56.6647 153.704 79.7062 -170.977 142.604 -254.477 -1664.89 PRESSAVG: 1589500 792.258 59.6062 -5.67554 59.6062 356.534 -1.88366 -11.8926 -18.5003 -1179.81 GPRESSAVG: 1589500 785.884 62.3536 -15.1548 62.922 347.46 7.39314 -15.6863 -18.0711 -1180.36 ENERGY: 1589500 6390.7333 12223.5029 5030.6662 238.7722 -113051.5599 1050.6736 0.9937 0.0000 34968.8669 -53147.3510 306.3755 -88116.2179 -52964.0109 307.7750 -12617.9874 -455.6099 457368.3664 -10.3404 -15.6719 SMD 1589600 -22.1715 -7.07245 -10.3025 0 0 -14.9729 PRESSURE: 1589600 -11303.4 -322.335 -360.728 -322.335 -11631.3 82.9384 -363.544 59.9896 -13056.2 GPRESSURE: 1589600 905.858 -90.5487 -312.324 61.9922 848.948 42.8729 -347.311 -219.574 -830.958 PRESSAVG: 1589600 760.59 -46.5325 -41.7034 -46.5325 454.95 -49.1133 -45.0503 -70.3217 -1084.19 GPRESSAVG: 1589600 762.867 -39.7342 -37.2076 -50.6391 462.935 -45.3257 -47.6389 -72.1621 -1091.89 ENERGY: 1589600 6344.4194 12068.3455 5070.2792 251.3151 -113292.5264 1343.9870 1.2323 0.0000 35050.1618 -53162.7861 307.0877 -88212.9478 -52976.5324 307.9760 -11996.9813 307.9492 456608.9763 43.7829 44.6384 SMD 1589700 -21.6609 -6.79017 -10.37 0 0 -10.3553 PRESSURE: 1589700 -11335.8 -186.096 -444.396 -186.096 -11622.4 -109.851 -449.845 -124.698 -12905.8 GPRESSURE: 1589700 806.558 -1.36737 -238.69 42.7692 450.531 -161.717 -528.161 -159.07 -758.779 PRESSAVG: 1589700 694.822 70.4665 -86.8466 70.4665 298.503 51.377 -88.3129 31.2725 -1161.25 GPRESSAVG: 1589700 689.732 62.0409 -81.2342 71.1096 298.451 50.4788 -81.5638 41.4387 -1155.2 ENERGY: 1589700 6277.4824 12152.8089 5016.8532 244.3932 -113195.5095 1294.2262 0.7858 0.0000 35048.1756 -53160.7844 307.0703 -88208.9599 -52969.9697 306.9533 -11954.6811 166.1035 457157.5828 -55.9762 -55.6730 SMD 1589800 -21.7967 -7.29041 -10.2063 0 0 -21.7986 PRESSURE: 1589800 -11836.8 -34.6982 -89.4971 -34.6982 -11440 -13.5664 -98.5389 -22.46 -13098.6 GPRESSURE: 1589800 516.925 176.152 -143.655 -132.161 353.607 -115.516 -108.494 47.1401 -947.678 PRESSAVG: 1589800 792.613 15.6804 -56.5897 15.6804 280.031 -68.7181 -64.9484 -81.4627 -1067.8 GPRESSAVG: 1589800 800.479 10.799 -50.7367 8.73202 282.478 -76.5197 -66.0679 -72.8246 -1068.92 ENERGY: 1589800 6478.3125 12106.2890 4989.7271 242.5407 -113213.2204 1266.5182 0.4385 0.0000 34962.2844 -53167.1099 306.3178 -88129.3943 -52988.5622 307.8231 -12125.1217 -25.7158 457218.7629 1.6144 4.6791 SMD 1589900 -21.9175 -7.72073 -10.3169 0 0 -14.1793 PRESSURE: 1589900 -11718.7 -179.517 -149.06 -179.517 -11948.5 -151.183 -160.309 -164.656 -12744.6 GPRESSURE: 1589900 770.255 79.1361 -186.246 -33.8473 262.184 -48.5171 -281.798 -166.848 -514.148 PRESSAVG: 1589900 769.316 11.9301 10.4968 11.9301 317.13 49.5606 -0.771177 38.6983 -1020.11 GPRESSAVG: 1589900 770.338 9.80001 7.64536 19.1914 327.557 48.2445 -4.96202 22.0055 -1021.66 ENERGY: 1589900 6378.3713 12108.0756 5049.0860 247.8365 -113464.5884 1465.7124 0.8368 0.0000 35108.2503 -53106.4196 307.5967 -88214.6698 -52925.0732 307.4488 -12137.2551 172.7635 456666.2061 22.1105 25.4112 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1590000 -21.5606 -7.55108 -10.407 0 0 -7.9885 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1590000 -11921.8 272.072 328.75 272.072 -11992.7 -87.0848 324.184 -102.512 -13471.6 GPRESSURE: 1590000 596.721 239.71 63.9197 294.115 168.202 -10.267 59.3121 46.9981 -1244.22 PRESSAVG: 1590000 686.892 81.1316 81.4851 81.1316 380.706 -58.9112 70.2422 -72.0457 -1002.26 GPRESSAVG: 1590000 692.234 80.9758 85.8687 87.8866 372.569 -58.311 75.5558 -63.9264 -1002.98 TIMING: 1590000 CPU: 36992, 0.023182/step Wall: 36992, 0.023182/step, 28.398 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590000 6385.8733 12179.2891 5032.6348 226.9377 -113149.9419 1026.6564 1.5115 0.0000 35236.8912 -53060.1477 308.7237 -88297.0389 -52875.4876 308.2326 -12462.0272 -159.7655 456492.3318 21.7786 20.6086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1590000 WRITING COORDINATES TO DCD FILE AT STEP 1590000 WRITING COORDINATES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART VELOCITIES SMD 1590100 -21.5746 -6.99033 -10.4876 0 0 -2.45917 PRESSURE: 1590100 -11754 287.922 -77.0477 287.922 -12074.4 -120.091 -77.3336 -142.633 -13430.8 GPRESSURE: 1590100 680.544 283.904 -4.33922 260.028 438.127 -229.295 -133.721 -177.509 -1137.23 PRESSAVG: 1590100 696.253 134.669 79.6504 134.669 399.244 -37.916 76.7431 -55.8991 -1070.9 GPRESSAVG: 1590100 696.51 129.469 80.8607 130.148 392.622 -40.7292 80.4992 -53.5847 -1073.9 ENERGY: 1590100 6475.5492 12108.7996 5071.4438 251.1434 -113514.8599 1432.5974 2.2649 0.0000 34930.2796 -53242.7820 306.0374 -88173.0616 -53069.2122 308.4800 -12419.7373 -6.1860 455837.2984 8.1992 5.0757 SMD 1590200 -21.8042 -6.89173 -10.6272 0 -0 7.16831 PRESSURE: 1590200 -11497.5 225.354 200.873 225.354 -11929.7 82.3235 189.095 58.1861 -13324.8 GPRESSURE: 1590200 794.403 142.366 186.039 243.865 190.569 28.1587 170.51 -116.254 -1113.26 PRESSAVG: 1590200 608.564 105.472 97.8358 105.472 505.751 -83.3643 91.9802 -104.028 -1127.73 GPRESSAVG: 1590200 591.534 106.974 79.1584 110.804 494.153 -73.806 91.779 -109.788 -1120.33 ENERGY: 1590200 6360.8993 12020.4021 5083.2613 256.0666 -113380.8038 1200.0123 2.3124 0.0000 35204.2999 -53253.5500 308.4382 -88457.8499 -53063.7914 307.6441 -12250.6392 -42.7619 456542.3695 -4.4704 -11.5476 SMD 1590300 -21.6177 -7.46438 -10.3543 0 0 -11.8616 PRESSURE: 1590300 -11859.3 133.411 -143.562 133.411 -12048.5 -134.338 -147.629 -156.578 -13673.2 GPRESSURE: 1590300 181.052 76.9292 -117.241 -114.41 -63.8493 -89.7266 -109.367 -86.5236 -1582.89 PRESSAVG: 1590300 712.157 8.14018 60.0641 8.14018 399.349 42.522 56.156 18.1096 -1017.48 GPRESSAVG: 1590300 711.634 0.735635 70.6611 -4.2165 409.154 44.1818 45.7938 20.6919 -1022.41 ENERGY: 1590300 6400.4764 12193.9649 5076.6606 255.4625 -113038.6459 1002.1080 2.2493 0.0000 34880.5455 -53227.1788 305.6016 -88107.7243 -53045.0244 307.4678 -12526.9982 -488.5609 456629.2656 31.3433 32.7928 SMD 1590400 -21.4484 -8.00686 -9.90649 0 0 -43.043 PRESSURE: 1590400 -11080.3 124.327 212.711 124.327 -11045.7 -118.144 211.994 -146.102 -13899.9 GPRESSURE: 1590400 710.065 -39.858 116.124 85.6006 757.573 -16.0595 311.254 -83.1232 -1716.42 PRESSAVG: 1590400 573.784 87.9096 31.0737 87.9096 470.978 26.6989 27.1541 -0.0143934 -1090.75 GPRESSAVG: 1590400 580.509 97.0189 34.2049 86.8305 469.391 17.3707 31.1134 -4.16716 -1088.88 ENERGY: 1590400 6325.3947 12086.8932 5052.4946 254.0726 -113347.4668 1113.9579 1.9707 0.0000 35234.0470 -53278.6361 308.6988 -88512.6831 -53088.4367 307.1612 -12008.6350 -82.9277 456784.3307 -15.3308 -12.9943 SMD 1590500 -21.2796 -7.9088 -9.64821 0 0 -61.0574 PRESSURE: 1590500 -11366.2 22.4993 -159.466 22.4993 -11152.9 -180.224 -156.7 -202.11 -13342.2 GPRESSURE: 1590500 730.586 -193.981 2.3545 90.1437 775.193 -135.542 -16.3195 17.3993 -953.022 PRESSAVG: 1590500 757.398 6.84212 -53.8077 6.84212 419.803 19.9617 -52.5811 -2.92268 -1184.7 GPRESSAVG: 1590500 765.885 10.191 -53.3841 15.9933 423.827 20.5233 -38.5611 2.65115 -1179.49 ENERGY: 1590500 6292.2906 12130.6256 4997.3280 240.4609 -113310.2623 1262.1520 1.7438 0.0000 35078.0514 -53307.6100 307.3321 -88385.6614 -53116.6557 307.1694 -11953.7818 184.2521 457445.6156 -2.5000 3.4063 SMD 1590600 -21.0379 -8.10812 -9.95275 0 0 -39.9675 PRESSURE: 1590600 -12064.7 234.293 -271.952 234.293 -11124.1 -35.0947 -271.235 -48.5107 -13648.4 GPRESSURE: 1590600 77.6822 212.388 -33.7369 60.9907 640.913 39.8181 -121.342 231.772 -1357.88 PRESSAVG: 1590600 579.08 18.4155 -47.603 18.4155 513.971 6.61611 -46.8586 -13.0973 -1062.64 GPRESSAVG: 1590600 582.064 24.1662 -46.2156 2.87889 519.31 4.91362 -69.1835 -14.7026 -1063.01 ENERGY: 1590600 6367.0070 12252.5565 4987.2970 259.6386 -113605.3860 1283.4129 1.2206 0.0000 35136.4638 -53317.7896 307.8438 -88454.2534 -53138.7752 307.9421 -12279.0848 -213.0939 456868.9676 10.1367 12.7877 SMD 1590700 -21.3999 -8.10105 -10.5403 0 -0 0.788289 PRESSURE: 1590700 -11432.5 124.191 146.749 124.191 -11657.2 589.347 137.472 572.995 -13358.3 GPRESSURE: 1590700 895.483 -27.4047 12.8377 -1.80704 301.737 354.847 66.6403 228.471 -1434.41 PRESSAVG: 1590700 554.586 -2.84284 -124.464 -2.84284 490.761 19.7701 -126.177 5.79306 -1094.46 GPRESSAVG: 1590700 546.284 -17.2753 -120.271 2.85538 486.127 14.024 -112.28 10.272 -1093.03 ENERGY: 1590700 6313.5350 12174.9260 4997.5412 254.5065 -113233.5588 1078.1027 1.0693 0.0000 35034.5506 -53379.3274 306.9509 -88413.8780 -53197.7381 307.8344 -12149.3282 -79.0616 456533.3000 -16.3710 -20.2064 SMD 1590800 -21.755 -7.64879 -10.6532 0 -0 8.55662 PRESSURE: 1590800 -11493.2 157.792 -153.368 157.792 -11743.1 404.716 -159.593 384.592 -13515.8 GPRESSURE: 1590800 750.091 172.699 -205.845 269.509 416.993 180.241 -48.0569 34.5654 -1215.93 PRESSAVG: 1590800 631.257 157.84 -9.94578 157.84 391.84 209.831 -20.9208 192.093 -1038.28 GPRESSAVG: 1590800 638.706 162.281 -23.4982 169.332 388.857 213.444 -24.819 180.754 -1049.32 ENERGY: 1590800 6394.5185 12050.6874 4986.2275 225.7594 -113268.2604 1212.4732 1.2256 0.0000 35006.8997 -53390.4691 306.7087 -88397.3688 -53205.0307 307.3484 -12250.6659 -16.2807 456062.8061 -5.0621 -7.2523 SMD 1590900 -21.7087 -6.90272 -10.4758 0 0 -3.83435 PRESSURE: 1590900 -11232.3 27.8542 -233.97 27.8542 -12113.6 741.85 -231.494 734.477 -13618.7 GPRESSURE: 1590900 907.147 -102.562 -40.501 -312.43 84.8768 429.827 -126.986 331.195 -1375.71 PRESSAVG: 1590900 782.457 112.915 -33.8272 112.915 368.089 146.508 -37.229 131.862 -1006.1 GPRESSAVG: 1590900 767.778 110.757 -38.9664 110.274 381.473 146.93 -37.5219 144.29 -1008.86 ENERGY: 1590900 6368.4031 12237.9878 5029.7576 227.1745 -113422.3852 1329.0461 0.8228 0.0000 34902.6165 -53326.5768 305.7950 -88229.1933 -53145.1223 307.5178 -12321.5337 -127.8957 455460.3929 48.1485 46.7960 SMD 1591000 -21.6213 -6.71954 -10.5611 0 -0 2.01896 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1591000 -11432.4 -43.7153 1.11977 -43.7153 -11574 230.463 3.91248 220.638 -13169.5 GPRESSURE: 1591000 768.88 200.006 111.131 -8.13877 779.409 98.725 101.826 86.1329 -872.4 PRESSAVG: 1591000 798.152 69.3542 -14.689 69.3542 499.436 89.0285 -10.6143 82.168 -1211.01 GPRESSAVG: 1591000 809.832 81.4131 -0.392082 62.6416 492.303 88.5939 -15.9901 81.7485 -1203.5 TIMING: 1591000 CPU: 37015.3, 0.0232973/step Wall: 37015.3, 0.0232973/step, 28.5327 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1591000 6276.7274 12222.1889 5005.1785 247.4822 -113334.3952 1150.6482 1.0640 0.0000 34961.9762 -53469.1297 306.3151 -88431.1059 -53282.0795 307.3750 -12058.6347 225.2966 456140.0529 28.8601 32.8777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1591000 WRITING COORDINATES TO DCD FILE AT STEP 1591000 WRITING COORDINATES TO RESTART FILE AT STEP 1591000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1591000 FINISHED WRITING RESTART VELOCITIES SMD 1591100 -21.8615 -7.3695 -10.4453 0 0 -6.09191 PRESSURE: 1591100 -11891.4 -316.203 144.89 -316.203 -12785.3 696.291 141.357 687.202 -14286.8 GPRESSURE: 1591100 400.123 -332.395 77.4328 -277.953 -304.39 370.618 237.785 399.499 -1831.48 PRESSAVG: 1591100 759.531 92.7057 52.3157 92.7057 462.35 168.083 53.7851 160.349 -1301.32 GPRESSAVG: 1591100 754.788 86.3072 50.6725 104.209 457.238 164.877 55.9522 153.878 -1296.3 ENERGY: 1591100 6392.9472 12191.4136 5023.8099 230.1419 -112981.1515 819.9003 0.2957 0.0000 34795.8085 -53526.8344 304.8592 -88322.6428 -53344.3424 306.5596 -12987.8453 -578.5832 456211.1121 -26.4807 -28.0911 SMD 1591200 -21.7005 -7.70301 -10.5226 0 0 -0.789019 PRESSURE: 1591200 -11722 185.984 -158.713 185.984 -11840.8 398.712 -169.712 394.414 -13097.2 GPRESSURE: 1591200 715.374 66.2186 197.401 142.814 758.377 162.908 -47.8447 72.265 -740.095 PRESSAVG: 1591200 802.884 99.0432 48.4765 99.0432 370.751 121.781 40.0279 112.007 -1166.82 GPRESSAVG: 1591200 799.451 109.127 45.6091 84.9363 375.992 134.463 39.85 104.69 -1170.64 ENERGY: 1591200 6314.3072 12101.5884 4975.9238 247.7683 -113353.2379 1227.8711 0.4786 0.0000 34996.9294 -53488.3711 306.6213 -88485.3005 -53302.0345 306.7139 -12220.0053 244.5520 455558.2244 2.2733 1.6004 SMD 1591300 -21.4566 -7.64909 -10.5317 0 0 -0.227237 PRESSURE: 1591300 -11229.8 44.3172 -284.535 44.3172 -11746.1 318.33 -298.988 319.303 -13049.2 GPRESSURE: 1591300 1081.63 159.133 -219.816 164.797 609.063 -53.6092 -10.2916 235.447 -833.209 PRESSAVG: 1591300 731.556 35.338 -16.872 35.338 333.444 93.1035 -33.8983 93.4197 -1156.54 GPRESSAVG: 1591300 734.153 22.0412 -20.0734 35.9086 333.181 86.6334 -29.3353 98.9329 -1157.75 ENERGY: 1591300 6351.9894 12171.1817 5015.8147 253.5200 -113928.1976 1578.6244 0.8091 0.0000 35050.1577 -53506.1005 307.0877 -88556.2582 -53331.6332 307.5795 -12008.3356 285.8271 455362.7955 -30.5147 -30.1394 SMD 1591400 -21.7448 -7.32142 -10.3836 0 0 -10.592 PRESSURE: 1591400 -12067.9 -271.133 -0.0208398 -271.133 -12386.4 317.3 -5.97092 316.732 -13929.8 GPRESSURE: 1591400 486.565 -134.306 -120.435 -237.588 -74.8221 104.359 58.7505 46.3846 -1812.71 PRESSAVG: 1591400 775.434 8.72687 47.3622 8.72687 399.595 43.291 38.1257 45.7724 -1165.78 GPRESSAVG: 1591400 777.915 12.609 39.7582 13.9307 390.29 34.4655 43.4726 55.4189 -1163.78 ENERGY: 1591400 6419.0327 12078.8021 5067.6953 245.5383 -113514.6965 1199.2889 0.8780 0.0000 34978.7972 -53524.6641 306.4625 -88503.4612 -53340.0014 307.1938 -12794.6969 -466.9888 455139.9392 3.0846 1.4752 SMD 1591500 -22.1141 -7.28223 -10.1438 0 0 -27.3206 PRESSURE: 1591500 -11610.8 -149.065 516.992 -149.065 -11919.9 -49.1358 510.083 -49.2466 -13096.1 GPRESSURE: 1591500 756.66 -11.3838 456.582 -126.708 366.627 13.9769 389.171 45.677 -1145.25 PRESSAVG: 1591500 834.534 58.332 89.5377 58.332 310.975 95.1403 81.4342 94.4862 -1152.56 GPRESSAVG: 1591500 821.642 45.7739 101.952 70.2471 315.571 112.25 74.1175 82.2606 -1147.09 ENERGY: 1591500 6331.3665 12178.8537 5072.3544 250.3996 -113625.1469 1285.7293 0.8053 0.0000 34959.3166 -53546.3215 306.2918 -88505.6382 -53359.7735 307.1118 -12208.9507 -7.3199 455598.6746 -2.3517 -3.2908 SMD 1591600 -22.4336 -7.71799 -10.2446 0 0 -20.3817 PRESSURE: 1591600 -11317.6 180.024 290.487 180.024 -11945.2 -135.33 291.179 -134.663 -13545.1 GPRESSURE: 1591600 896.166 358.986 227.064 187.104 290.257 -212.253 110.96 4.25111 -1448 PRESSAVG: 1591600 632.431 82.0845 88.5537 82.0845 513.203 111.441 87.0553 109.885 -1160.95 GPRESSAVG: 1591600 632.715 86.5174 88.6154 70.6217 518.227 107.493 83.8536 112.261 -1168.21 ENERGY: 1591600 6263.3659 12156.1844 5053.3258 239.1283 -113374.4899 1058.1693 0.6750 0.0000 35077.1890 -53526.4523 307.3245 -88603.6412 -53338.2606 306.7352 -12269.2787 -87.1918 455039.0031 -5.1065 -5.7547 SMD 1591700 -22.0909 -7.79374 -10.3578 0 0 -12.5896 PRESSURE: 1591700 -11684.3 -77.3002 284.663 -77.3002 -11560.7 -255.461 303.958 -267.886 -13731.2 GPRESSURE: 1591700 506.741 371.475 231.003 76.1292 627.524 -265.894 65.4146 -157.35 -1420.37 PRESSAVG: 1591700 663.131 115.012 96.7882 115.012 493.839 138.161 104.684 131.931 -1148.44 GPRESSAVG: 1591700 670.514 121.077 92.8596 113.515 493.698 121.622 116.362 132.922 -1143.16 ENERGY: 1591700 6321.5426 12073.6460 5032.3293 247.6287 -113291.6085 994.0360 1.3929 0.0000 35043.0401 -53577.9928 307.0253 -88621.0330 -53395.8162 306.5932 -12325.3977 -95.3677 454769.2388 2.8443 7.0174 SMD 1591800 -21.6562 -7.47053 -10.5142 0 0 -1.79561 PRESSURE: 1591800 -11400.1 -0.346931 333.307 -0.346931 -11416.5 221.371 344.243 217.159 -13051.8 GPRESSURE: 1591800 801.357 91.0165 115.66 50.8487 661.223 52.7052 303.414 229.924 -752.032 PRESSAVG: 1591800 669.191 44.6582 16.9658 44.6582 577.358 19.512 29.2701 13.1127 -1275.95 GPRESSAVG: 1591800 668.559 46.9455 11.913 38.6628 572.553 21.4201 32.6966 16.367 -1270.18 ENERGY: 1591800 6314.6317 12206.2008 5068.3033 257.6261 -113448.2833 1231.1161 0.7794 0.0000 34851.0229 -53518.6030 305.3430 -88369.6259 -53331.1198 307.0109 -11956.1626 236.8495 454269.5242 -9.7997 -9.6878 SMD 1591900 -21.3587 -7.84363 -10.8314 0 -0 20.1802 PRESSURE: 1591900 -11889.9 239.176 264.773 239.176 -11933.4 183.347 262.794 169.191 -13458.1 GPRESSURE: 1591900 350.475 176.121 133.239 423.827 168.329 -23.2864 145.072 69.1798 -1230.71 PRESSAVG: 1591900 655.335 109.791 20.6762 109.791 433.329 71.7879 27.977 61.6323 -1101.75 GPRESSAVG: 1591900 657.583 107.72 28.4897 117.463 445.054 84.6897 30.6644 61.261 -1113.67 ENERGY: 1591900 6271.8577 12243.6905 5026.9358 233.5833 -113240.7367 904.2485 1.0467 0.0000 35040.7140 -53518.6602 307.0049 -88559.3742 -53330.3454 306.4103 -12427.1244 -237.3028 455406.8945 -4.3622 -3.6784 SMD 1592000 -21.3304 -7.56096 -10.7061 0 -0 11.3996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1592000 -11364.9 -156.043 451.458 -156.043 -11748.6 273.449 451.357 261.732 -12561.1 GPRESSURE: 1592000 768.35 -100.079 268.461 -84.7768 369.127 -47.7952 295.403 -25.9653 -667.395 PRESSAVG: 1592000 646.635 85.8467 119.016 85.8467 512.773 178.133 118.108 165.027 -1161.5 GPRESSAVG: 1592000 639.143 87.0908 117.355 85.5337 507.099 168.343 108.523 167.912 -1156.01 TIMING: 1592000 CPU: 37038.5, 0.0231941/step Wall: 37038.5, 0.0231941/step, 28.3999 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1592000 6208.0184 12229.1110 5038.1754 237.9326 -113584.6052 1301.7912 1.6488 0.0000 35027.8415 -53540.0865 306.8922 -88567.9280 -53351.4034 306.5090 -11891.5311 156.6940 454221.0103 -0.6973 -3.2560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1592000 WRITING COORDINATES TO DCD FILE AT STEP 1592000 WRITING COORDINATES TO RESTART FILE AT STEP 1592000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1592000 FINISHED WRITING RESTART VELOCITIES SMD 1592100 -21.4999 -7.61318 -10.4332 0 0 -7.62584 PRESSURE: 1592100 -11424.1 253.158 260.316 253.158 -11770.6 554.944 250.69 549.264 -12686.3 GPRESSURE: 1592100 934.993 142.475 119.135 279.748 618.217 443.465 113.828 197.266 -638.414 PRESSAVG: 1592100 584.532 98.8547 59.5363 98.8547 512.039 126.433 55.7122 119.78 -1119.57 GPRESSAVG: 1592100 592.573 94.3508 56.1677 103.408 520.326 142.268 63.9721 112.398 -1124.85 ENERGY: 1592100 6284.2393 12112.4020 4994.2087 251.8232 -113506.7060 1237.7429 2.1127 0.0000 35111.3260 -53512.8513 307.6236 -88624.1773 -53327.3174 306.7771 -11960.3406 304.9320 455570.0401 -7.6665 -3.9833 SMD 1592200 -21.5933 -7.41911 -10.2012 0 0 -23.8197 PRESSURE: 1592200 -11896.5 184.757 36.8221 184.757 -12342.3 214.602 33.2242 212.359 -13294 GPRESSURE: 1592200 238.669 149.269 103.172 -9.98088 114.641 200.608 0.522738 53.876 -1433.31 PRESSAVG: 1592200 571.905 143.635 173.67 143.635 480.62 198.525 167.315 192.617 -1060.65 GPRESSAVG: 1592200 566.548 155.897 180.542 133.276 479.53 192.544 168.595 198.529 -1060.43 ENERGY: 1592200 6343.2090 12060.0743 5075.3928 233.0912 -113587.9425 1216.4409 1.3361 0.0000 35078.5722 -53579.8259 307.3366 -88658.3982 -53387.8223 306.9394 -12510.9397 -360.0007 457093.3068 -2.7071 -4.7833 LDB: ============= START OF LOAD BALANCING ============== 37087.5 LDB: ============== END OF LOAD BALANCING =============== 37087.5 SMD 1592300 -21.6625 -7.47683 -10.2093 0 0 -23.3233 PRESSURE: 1592300 -11652.9 250.307 -186.043 250.307 -11967 55.4774 -201.135 52.8301 -12923.2 GPRESSURE: 1592300 766.364 142.752 11.742 238.786 495.983 -71.0207 -135.394 27.0155 -685.17 PRESSAVG: 1592300 681.075 156.448 124.602 156.448 393.748 103.144 117.774 102.105 -998.086 GPRESSAVG: 1592300 687.916 152.612 119.59 173.004 384.491 99.6551 107.11 105.512 -1001.92 ENERGY: 1592300 6328.1755 12080.3331 4978.0829 240.4885 -113643.6396 1470.6256 1.7898 0.0000 34959.5491 -53584.5952 306.2938 -88544.1443 -53398.4180 306.8376 -12181.0273 192.3924 455935.1223 25.5790 23.4962 LDB: ============= START OF LOAD BALANCING ============== 37089.9 LDB: TIME 37089.9 LOAD: AVG 1.53593 MAX 1.58783 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2531 LDB: TIME 37089.9 LOAD: AVG 1.53593 MAX 1.58783 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2531 LDB: ============== END OF LOAD BALANCING =============== 37089.9 SMD 1592400 -21.6232 -7.40042 -10.422 0 0 -8.61472 PRESSURE: 1592400 -11397.8 452.29 -58.1048 452.29 -11478.4 296.363 -65.8505 291.856 -13126.4 GPRESSURE: 1592400 1030.23 409.691 192.123 255.774 737.782 305.681 38.9574 289.924 -941.736 PRESSAVG: 1592400 697.572 178.199 17.2112 178.199 352.603 19.9042 4.97863 17.9437 -1129.4 GPRESSAVG: 1592400 702.013 177.35 26.2256 176.995 350.901 29.1987 9.76334 6.08356 -1118.49 ENERGY: 1592400 6279.5556 12201.9266 5007.1764 239.1871 -113555.4997 1190.8142 1.7821 0.0000 35045.9313 -53589.1263 307.0507 -88635.0576 -53406.0367 307.0611 -12000.8977 275.4265 455869.4020 -26.4079 -21.8585 SMD 1592500 -21.6403 -7.05034 -10.7527 0 -0 14.2937 PRESSURE: 1592500 -11302.8 261.569 50.06 261.569 -11585.2 364.15 52.6012 356.683 -13084 GPRESSURE: 1592500 864.006 343.247 50.4909 378.83 543.104 243.332 -38.5661 54.5055 -1066.77 PRESSAVG: 1592500 658.104 139.572 160.311 139.572 280.137 52.2801 159.012 47.5654 -967.331 GPRESSAVG: 1592500 652.748 139.708 150.332 139.698 281.743 53.6886 152.604 47.7818 -969.017 ENERGY: 1592500 6295.8199 12202.4120 5023.3403 237.0349 -113488.5220 1278.6269 1.9588 0.0000 34961.8045 -53487.5246 306.3136 -88449.3291 -53300.9197 306.5797 -11990.6512 113.4460 456540.6982 -9.6969 -11.5083 SMD 1592600 -21.532 -6.8859 -10.6391 0 -0 6.32991 PRESSURE: 1592600 -12142.6 -117.265 -89.0556 -117.265 -11959.8 64.6718 -93.0335 59.9837 -14071.4 GPRESSURE: 1592600 87.704 -51.1671 11.2798 -207.587 -0.00436298 138.266 -85.1642 -102.237 -1852.23 PRESSAVG: 1592600 739.905 227.209 98.3038 227.209 533.762 -9.6508 100.54 -18.4676 -1108.64 GPRESSAVG: 1592600 735.209 233.349 97.3646 215.185 543.996 -21.602 100.427 -9.33196 -1113.88 ENERGY: 1592600 6320.8931 12243.7562 4992.2532 254.2646 -113512.6254 1130.6378 1.1829 0.0000 35127.2393 -53442.3984 307.7630 -88569.6377 -53259.2201 307.1156 -12724.5777 -588.1778 455882.1402 55.0100 55.1071 SMD 1592700 -21.1928 -7.32108 -10.1783 0 0 -25.7584 PRESSURE: 1592700 -11649.2 -123.955 245.817 -123.955 -11196.3 177.897 250.944 168.671 -13430.3 GPRESSURE: 1592700 727.002 -93.6312 108.443 -229.61 667.93 59.4941 113.954 -50.9925 -1271.93 PRESSAVG: 1592700 599.46 129.759 130.33 129.759 480.404 -51.7363 125.046 -58.1556 -1080.14 GPRESSAVG: 1592700 601.407 127.046 135.348 127.558 477.352 -49.4981 118.443 -61.9135 -1076.02 ENERGY: 1592700 6325.6076 12121.6530 5048.5490 261.9529 -113399.0423 1134.0046 1.0083 0.0000 35027.2663 -53479.0007 306.8871 -88506.2670 -53291.4944 308.0295 -12091.9178 41.0023 455009.0349 -0.0921 0.9131 SMD 1592800 -21.5632 -7.83727 -10.0687 0 0 -33.4421 PRESSURE: 1592800 -11592.3 -10.474 228.825 -10.474 -11998.5 349.11 228.874 341.136 -12986.1 GPRESSURE: 1592800 819.016 76.7179 150.704 19.3678 433.871 169.228 -35.457 -42.7342 -923.11 PRESSAVG: 1592800 639.136 107.185 138.262 107.185 501.134 23.3901 141.274 13.8678 -1166.25 GPRESSAVG: 1592800 646.13 99.2577 140.929 114.03 499.743 23.4633 144.464 14.5685 -1156.78 ENERGY: 1592800 6282.9961 12170.9473 5052.7782 276.1377 -113815.0959 1336.4104 0.6179 0.0000 35237.0928 -53458.1155 308.7255 -88695.2083 -53266.7252 307.8447 -12192.3163 109.9260 454299.0189 -8.6589 -3.6343 SMD 1592900 -21.7399 -7.72545 -10.3611 0 0 -13.1934 PRESSURE: 1592900 -12184.5 -6.19086 186.697 -6.19086 -12599.3 111.422 177.14 106.931 -13418.6 GPRESSURE: 1592900 306.196 -64.6699 71.1949 265.753 65.2386 138.237 61.5703 256.373 -1160.08 PRESSAVG: 1592900 720.182 -11.5983 169.736 -11.5983 335.757 -35.744 162.278 -42.491 -1051.5 GPRESSAVG: 1592900 718.326 -7.40099 168.693 -5.26942 336.213 -29.6463 163.07 -40.6138 -1056.02 ENERGY: 1592900 6312.5003 12228.6099 5021.3972 249.9610 -113603.6737 1190.2782 1.0850 0.0000 35163.0014 -53436.8408 308.0763 -88599.8421 -53250.8566 308.6390 -12734.1120 -262.8822 454909.9657 1.4785 -0.4936 SMD 1593000 -22.0033 -7.57867 -10.8278 0 -0 19.1646 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1593000 -12286.8 -207.991 258.498 -207.991 -11631.2 117.63 251.231 112.189 -13164.1 GPRESSURE: 1593000 650.795 -10.9756 307.682 -77.669 554.345 167.377 92.1513 215.677 -693.84 PRESSAVG: 1593000 602.721 95.4528 158.667 95.4528 513.231 -3.0676 146.047 -7.15273 -1053.1 GPRESSAVG: 1593000 610.288 96.2364 159.072 87.545 504.407 -15.2697 148.089 -16.2974 -1060.69 TIMING: 1593000 CPU: 37061.8, 0.0232862/step Wall: 37061.8, 0.0232862/step, 28.5062 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1593000 6350.4565 12175.3803 5055.3889 247.9678 -113622.9518 1430.5356 1.1436 0.0000 34888.1481 -53473.9311 305.6683 -88362.0792 -53295.1777 307.2763 -12360.7161 170.4333 455378.3734 20.9514 18.0027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1593000 WRITING COORDINATES TO DCD FILE AT STEP 1593000 WRITING COORDINATES TO RESTART FILE AT STEP 1593000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1593000 FINISHED WRITING RESTART VELOCITIES SMD 1593100 -21.9158 -7.06612 -10.5948 0 -0 2.9008 PRESSURE: 1593100 -11506.1 -150.74 75.2975 -150.74 -11659.2 -11.7747 57.6475 -6.35687 -13098.2 GPRESSURE: 1593100 797.939 104.482 161.325 5.52377 541.208 116.906 -54.6512 72.2809 -945.447 PRESSAVG: 1593100 566.701 -6.96391 108.602 -6.96391 444.491 -138.248 97.985 -137.631 -1051.81 GPRESSAVG: 1593100 547.218 -13.031 98.0491 -4.94299 440.375 -130.06 107.996 -119.793 -1046.34 ENERGY: 1593100 6380.0143 12209.2280 4994.7822 264.9631 -113175.1094 1049.8793 1.5383 0.0000 34839.5021 -53435.2021 305.2420 -88274.7042 -53256.7793 306.9340 -12087.8235 131.2331 455297.1976 -13.5402 -19.5811 SMD 1593200 -21.7105 -7.36173 -10.4931 0 0 -4.23 PRESSURE: 1593200 -12025.8 -340.709 459.709 -340.709 -12130.1 -44.7228 449.1 -43.1324 -13049.9 GPRESSURE: 1593200 449.915 155.774 367.034 -123.735 141.478 -78.1345 175.093 -28.102 -989.657 PRESSAVG: 1593200 566.801 75.0331 105.203 75.0331 335.124 6.74943 88.088 8.00965 -914.792 GPRESSAVG: 1593200 565.495 75.3326 105.574 68.1324 348.256 1.3378 79.9711 -0.326818 -928.247 ENERGY: 1593200 6329.7986 12217.3410 5071.9801 256.0749 -113436.6545 1257.7472 1.5648 0.0000 34930.2200 -53371.9279 306.0369 -88302.1479 -53185.1017 306.9708 -12401.9421 -132.7546 456269.7665 -4.2888 -4.8320 SMD 1593300 -21.6432 -7.51251 -10.0369 0 0 -35.9942 PRESSURE: 1593300 -12228.5 279.731 25.8996 279.731 -12113.9 17.597 14.259 22.8531 -13733.8 GPRESSURE: 1593300 -145.395 234.738 85.1886 153.186 -80.9458 -71.5481 -7.03608 17.9889 -1855.59 PRESSAVG: 1593300 605.848 140.917 145.855 140.917 447.925 -105.631 131.016 -101.482 -977.885 GPRESSAVG: 1593300 614.47 137.109 149.342 142.649 443.891 -102.916 124.237 -110.134 -971.622 ENERGY: 1593300 6395.8982 12210.9035 4984.1907 243.0616 -113385.9264 1064.5626 1.8604 0.0000 35115.8445 -53369.6050 307.6632 -88485.4494 -53184.6780 307.1488 -12692.0893 -693.9774 457399.8771 25.2962 28.9131 SMD 1593400 -21.4888 -7.49282 -9.79988 0 0 -52.5346 PRESSURE: 1593400 -11785.5 115.164 -43.7391 115.164 -11968.3 132.049 -54.4438 134.601 -12893.7 GPRESSURE: 1593400 346.075 -123.627 1.0332 141.276 287.984 -3.35364 -76.8252 -4.9564 -950.517 PRESSAVG: 1593400 607.606 56.6823 158.417 56.6823 435.234 -130.58 145.088 -128.555 -1014.99 GPRESSAVG: 1593400 613.552 43.2528 156.264 64.9101 428.685 -127.542 151.084 -125.844 -1008.42 ENERGY: 1593400 6344.9733 12382.3671 5043.5277 224.5263 -113541.1669 1171.1019 1.7677 0.0000 35033.8231 -53339.0800 306.9446 -88372.9031 -53154.8616 307.5077 -12215.8208 -105.4859 455821.5454 9.2837 11.2717 SMD 1593500 -21.3236 -7.39346 -10.1625 0 0 -27.4088 PRESSURE: 1593500 -11303.4 200.877 376.828 200.877 -12243.9 -38.5239 373.332 -39.6369 -12759.9 GPRESSURE: 1593500 898.069 142.473 348.763 93.7026 233.254 -74.0415 146.154 -42.1191 -832.427 PRESSAVG: 1593500 670.553 96.4777 73.4985 96.4777 229.522 -144.508 66.1222 -142.74 -973.707 GPRESSAVG: 1593500 664.758 106.457 85.2233 93.233 247.809 -148.144 69.1015 -137.695 -975.105 ENERGY: 1593500 6347.1329 12186.5715 5005.8152 251.8543 -113462.6585 1239.3160 2.8740 0.0000 35225.1176 -53203.9771 308.6206 -88429.0947 -53022.0113 308.1809 -12102.3966 99.6318 456114.1996 -24.5442 -20.8463 SMD 1593600 -21.4491 -7.15764 -10.0484 0 0 -35.4059 PRESSURE: 1593600 -12030.3 279.88 506.372 279.88 -11759.4 -17.8898 507.158 -22.9761 -12809.3 GPRESSURE: 1593600 884.188 359.304 345.55 188.484 738.199 9.21457 371.186 -64.2301 -513.656 PRESSAVG: 1593600 615.38 99.3807 144.936 99.3807 551.515 -77.369 140.355 -81.8068 -1136.26 GPRESSAVG: 1593600 617.741 108.153 146.34 96.5453 535.563 -76.2136 131.912 -94.1385 -1130.55 ENERGY: 1593600 6360.4050 12154.2111 5057.8054 251.0401 -113442.3765 1337.7602 2.2536 0.0000 34996.9942 -53281.9069 306.6219 -88278.9011 -53102.8933 307.7559 -12199.6783 369.5771 455434.9295 10.2129 7.5856 SMD 1593700 -21.7919 -7.36102 -9.51417 0 0 -72.5937 PRESSURE: 1593700 -11734.2 -40.9885 137.619 -40.9885 -12740.2 -120.222 146.969 -129.457 -13694.5 GPRESSURE: 1593700 549.449 -98.521 188.388 96.2011 -192.458 -148.375 137.025 78.9048 -1800.19 PRESSAVG: 1593700 747.292 106.261 137.827 106.261 341.506 26.5074 141.887 17.6244 -1016.13 GPRESSAVG: 1593700 744.008 95.9359 133.081 108.777 338.5 28.0781 151.388 27.2386 -1025.87 ENERGY: 1593700 6383.5339 12396.0169 5040.3070 250.2308 -113287.7451 961.4080 1.3546 0.0000 34911.1410 -53343.7530 305.8697 -88254.8940 -53159.5906 308.0649 -12722.9814 -481.0653 455783.9942 24.2218 18.8791 SMD 1593800 -21.8442 -7.70926 -9.52395 0 0 -71.9837 PRESSURE: 1593800 -11485.4 -99.491 256.043 -99.491 -11730.8 -195.75 243.429 -202.671 -12761.1 GPRESSURE: 1593800 689.213 -30.0782 1.02343 17.8602 606.97 -112.483 201.249 17.7872 -954.024 PRESSAVG: 1593800 643.355 71.572 290.273 71.572 404.785 -64.9986 289.034 -72.6617 -1096.15 GPRESSAVG: 1593800 640.43 89.941 285.358 69.4865 412.792 -63.6375 280.302 -64.9299 -1097.66 ENERGY: 1593800 6384.0706 12122.4766 5023.3387 249.7211 -113538.4845 1278.6230 1.3875 0.0000 35143.0475 -53335.8194 307.9015 -88478.8670 -53153.3575 307.7664 -11992.4106 114.0530 455521.0879 -16.0040 -14.8142 SMD 1593900 -21.6937 -7.09442 -9.80822 0 0 -52.3022 PRESSURE: 1593900 -10774.3 -82.4071 566.778 -82.4071 -11596.4 229.604 552.539 227.817 -13150.9 GPRESSURE: 1593900 1073.52 -62.7354 355.498 213.332 660.699 122.391 457.721 -21.8602 -1194.69 PRESSAVG: 1593900 657.82 60.9 231.469 60.9 352.672 19.7688 214.4 14.333 -1035.11 GPRESSAVG: 1593900 654.271 56.5434 232.783 67.0381 349.311 11.9295 222.342 7.66691 -1036.81 ENERGY: 1593900 6398.2241 12230.4664 5025.9420 239.2760 -113467.4627 1229.2935 0.5923 0.0000 35057.5506 -53286.1178 307.1525 -88343.6684 -53103.5352 307.3600 -11840.5294 179.8449 455152.9468 -8.2061 -11.0751 SMD 1594000 -22.0504 -6.93979 -10.5219 0 0 -2.78312 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1594000 WRITING COORDINATES TO RESTART FILE AT STEP 1594000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1594000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1594000 -11743.5 215.383 -119.623 215.383 -12487.2 -94.4251 -140.756 -92.7339 -13414.9 GPRESSURE: 1594000 356.796 170.164 -127.377 374.748 -75.0191 -123.401 24.0652 -52.5798 -1524.87 PRESSAVG: 1594000 771.62 -32.9189 141.271 -32.9189 404.284 -12.3888 123.338 -12.5983 -1149.08 GPRESSAVG: 1594000 773.72 -36.6238 146.787 -32.6382 403.037 -11.4902 113.835 -22.2587 -1142.74 TIMING: 1594000 CPU: 37085, 0.0232146/step Wall: 37085, 0.0232146/step, 28.4122 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1594000 6317.2609 12113.5297 5006.6451 256.2499 -113401.0498 1137.2615 1.6270 0.0000 35400.2111 -53168.2645 310.1546 -88568.4757 -52974.8516 308.7283 -12548.5339 -414.3635 455758.1765 8.9409 11.3391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1594000 SMD 1594100 -22.1591 -6.87668 -10.8842 0 -0 22.3164 PRESSURE: 1594100 -11265.2 -161.315 316.823 -161.315 -12129.9 -135.371 293.679 -133.716 -12787.4 GPRESSURE: 1594100 753.574 161.893 163.255 72.4165 405.417 -158.258 184.199 -100.711 -805.882 PRESSAVG: 1594100 745.418 19.3114 10.1371 19.3114 319.746 -72.4846 -15.3171 -71.9768 -1061.58 GPRESSAVG: 1594100 756.171 23.2543 1.54139 15.6485 319.639 -68.8011 -7.80126 -65.6346 -1050.39 ENERGY: 1594100 6372.0043 12307.6458 5096.0241 234.8190 -113451.8750 1214.7838 1.6007 0.0000 35065.2824 -53159.7150 307.2202 -88224.9973 -52973.8464 309.1075 -12060.8508 117.7027 455194.4355 1.1932 8.4725 SMD 1594200 -22.0913 -6.94541 -10.7132 0 -0 10.3649 PRESSURE: 1594200 -11074.5 -248.33 147.377 -248.33 -11856.6 23.6371 140.904 10.9927 -12633.3 GPRESSURE: 1594200 1022.68 11.0408 -19.1276 -188.474 601.238 -119.066 4.21771 -16.3736 -705.457 PRESSAVG: 1594200 714.348 14.5451 119.015 14.5451 276.103 -27.6039 107.02 -33.45 -909.514 GPRESSAVG: 1594200 719.658 6.79155 118.431 12.3052 281.741 -24.7224 107.2 -29.9351 -914.066 ENERGY: 1594200 6396.4512 12258.5391 5031.3259 253.2360 -113722.1756 1551.4258 1.2045 0.0000 35170.4706 -53059.5225 308.1418 -88229.9931 -52873.1066 308.9429 -11854.7932 306.1544 455526.7010 26.9788 29.1113 SMD 1594300 -22.1138 -7.63395 -10.8865 0 -0 22.3347 PRESSURE: 1594300 -11972.8 34.2863 126.298 34.2863 -12872.2 75.6427 129.161 66.201 -13756.7 GPRESSURE: 1594300 294.417 314.371 180.781 -4.1025 -201.168 59.6955 117.396 -248.265 -1339.05 PRESSAVG: 1594300 714.01 17.2977 134.672 17.2977 355.922 67.4527 128.454 56.7402 -1032.66 GPRESSAVG: 1594300 709.68 22.9471 145.924 21.9627 350.761 60.5365 126.931 56.7158 -1033.33 ENERGY: 1594300 6411.5997 12290.6238 5050.5571 252.0342 -113411.2223 1104.6085 0.9511 0.0000 35242.5712 -53058.2767 308.7735 -88300.8479 -52872.8680 309.3014 -12867.2361 -415.2655 456643.0981 12.4227 9.0381 SMD 1594400 -21.8534 -7.3265 -10.6394 0 -0 5.09724 PRESSURE: 1594400 -11308 -265.835 42.294 -265.835 -11982.1 155.834 31.8492 149.598 -13311.3 GPRESSURE: 1594400 951.119 72.9216 -178.649 -167.911 427.745 -19.9008 -0.355366 -11.0254 -786.3 PRESSAVG: 1594400 736.679 -38.0444 100.08 -38.0444 360.776 -39.1653 95.8659 -50.4248 -1035.78 GPRESSAVG: 1594400 738.772 -37.7609 104.403 -39.4602 354.36 -31.7238 88.6651 -50.8574 -1039.99 ENERGY: 1594400 6405.3481 12089.9141 5029.9763 245.2413 -113220.9621 1232.0857 0.8966 0.0000 35225.5891 -52991.9110 308.6247 -88217.5000 -52812.1377 308.9422 -12200.4753 197.5212 456320.8708 20.5598 17.7132 SMD 1594500 -22.2641 -7.05973 -10.5964 0 -0 2.04131 PRESSURE: 1594500 -11605 -122.158 -70.4739 -122.158 -12463.9 460.302 -78.9015 444.712 -13512.2 GPRESSURE: 1594500 454.61 -102.124 -164.045 -39.3767 -146.207 372.124 -21.257 196.543 -1488.24 PRESSAVG: 1594500 744.833 -55.0057 58.2761 -55.0057 259.1 -8.10099 46.8561 -17.1789 -1039.31 GPRESSAVG: 1594500 735.017 -56.9155 53.0776 -47.5371 263.091 -18.2259 59.2307 -5.36824 -1041.68 ENERGY: 1594500 6390.5422 12275.1124 5005.0850 231.2316 -112956.3291 980.6558 2.1765 0.0000 35199.1814 -52872.3442 308.3933 -88071.5256 -52684.4570 309.7248 -12527.0284 -393.2797 457216.6895 -11.7909 -14.5227 SMD 1594600 -21.7864 -7.18482 -10.7878 0 -0 15.2694 PRESSURE: 1594600 -11150.9 -491.671 270.554 -491.671 -12170.9 -112.693 265.229 -116.58 -13689.4 GPRESSURE: 1594600 1117.04 -272.936 42.069 -293.701 90.819 -195.14 12.0965 -241.689 -1507.04 PRESSAVG: 1594600 808.916 -65.0132 28.2631 -65.0132 279.365 51.778 19.5466 40.4781 -1068.71 GPRESSAVG: 1594600 811.09 -72.3337 27.6653 -65.2364 285.325 66.3406 15.6793 31.2416 -1069.95 ENERGY: 1594600 6520.6886 12204.3073 4984.5964 249.6589 -113411.8795 1263.5043 0.7799 0.0000 35344.7142 -52843.6299 309.6684 -88188.3441 -52664.7906 309.6133 -12337.0712 -99.7254 455354.8538 6.5250 8.8204 SMD 1594700 -21.6531 -7.19369 -10.5445 0 0 -1.70443 PRESSURE: 1594700 -11613.5 53.0041 272.577 53.0041 -11869.2 209.949 259.17 222.568 -12784.6 GPRESSURE: 1594700 704.742 325.135 72.2043 61.4052 449.644 -150.47 210.065 203.411 -696.866 PRESSAVG: 1594700 725.376 -50.7136 135.489 -50.7136 316.389 -1.29879 129.818 3.40073 -1015.27 GPRESSAVG: 1594700 722.17 -42.3383 137.689 -56.2599 309.171 -14.6202 119.974 8.14756 -1010.62 ENERGY: 1594700 6445.4516 12174.0238 5062.8610 244.9886 -113105.4415 1078.0389 1.8480 0.0000 35251.5222 -52846.7075 308.8519 -88098.2297 -52660.9398 309.4263 -12089.0880 152.5063 455744.9550 8.8312 6.9077 SMD 1594800 -21.9598 -7.33565 -10.5444 0 0 -1.78041 PRESSURE: 1594800 -11249.9 -123.879 224.491 -123.879 -12233.5 138.338 217.081 144.774 -12811 GPRESSURE: 1594800 807.875 -168.873 282.505 -152.109 172.149 144.5 225.277 132.989 -823.898 PRESSAVG: 1594800 829.316 36.0985 121.884 36.0985 173.429 6.19952 111.895 14.7739 -1030.82 GPRESSAVG: 1594800 826.217 33.8905 124.984 29.873 189.661 6.36539 118.098 11.3257 -1039.91 ENERGY: 1594800 6354.5995 12219.5197 5033.8621 252.5335 -113255.8573 1294.8539 1.1378 0.0000 35190.9548 -52908.3960 308.3213 -88099.3509 -52724.6929 308.6255 -12098.1341 52.0420 456466.9579 -9.3571 -8.0103 SMD 1594900 -21.6869 -7.63605 -10.0723 0 0 -34.6489 PRESSURE: 1594900 -11486.6 -26.5469 290.708 -26.5469 -12729.8 -76.1499 280.464 -75.6462 -12538.9 GPRESSURE: 1594900 768.379 101.07 158.905 28.7701 -236.153 -107.373 254.737 -316.249 -776.564 PRESSAVG: 1594900 712.621 52.8798 99.5653 52.8798 315.708 21.0771 93.2791 23.1162 -1010.8 GPRESSAVG: 1594900 720.799 55.3126 99.1408 46.7835 308.558 29.5109 92.5331 15.3192 -1007.61 ENERGY: 1594900 6331.1894 12272.5183 5072.7862 233.6570 -113293.5328 1202.6268 1.7112 0.0000 35217.4655 -52961.5783 308.5535 -88179.0439 -52778.7819 309.2373 -12251.7308 -81.4459 455950.9894 5.8442 7.2485 SMD 1595000 -21.0168 -7.61734 -10.1115 0 0 -31.9952 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1595000 -10866.6 83.5685 -230.441 83.5685 -12003 -21.5789 -231.283 -21.0834 -12839.8 GPRESSURE: 1595000 973.825 131.88 -207.36 48.2655 218.799 -53.1255 -49.012 66.1867 -918.435 PRESSAVG: 1595000 792.37 56.8715 101.25 56.8715 305.186 86.4222 91.5781 83.4669 -977.576 GPRESSAVG: 1595000 791.981 47.5797 90.6109 60.0857 302.75 76.0046 97.4313 89.7549 -972.738 TIMING: 1595000 CPU: 37108.3, 0.0233387/step Wall: 37108.3, 0.0233387/step, 28.5575 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1595000 6407.7741 12266.7837 5057.7853 243.9385 -113209.5911 1145.1638 2.2850 0.0000 35095.1019 -52990.7587 307.4815 -88085.8606 -52812.7612 309.0588 -11903.1638 91.3963 455563.0832 39.9934 40.6644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1595000 WRITING COORDINATES TO DCD FILE AT STEP 1595000 WRITING COORDINATES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART VELOCITIES SMD 1595100 -21.1531 -7.34982 -10.2746 0 0 -20.7347 PRESSURE: 1595100 -11521.7 431.427 -40.3276 431.427 -11964.4 105.219 -45.6574 106.916 -13078.7 GPRESSURE: 1595100 497.455 357.652 281.775 319.257 399.38 -7.81053 -21.8229 -56.5559 -1071.3 PRESSAVG: 1595100 760.839 78.3067 34.5781 78.3067 329.805 57.3599 32.5229 61.8064 -1132.51 GPRESSAVG: 1595100 756.228 84.3599 43.5343 76.7656 332.821 62.6447 32.4467 60.7258 -1135.06 ENERGY: 1595100 6334.2294 12197.6945 5075.7010 245.3335 -113152.1235 1038.4321 1.8526 0.0000 35182.7046 -53076.1757 308.2490 -88258.8803 -52886.5183 308.7900 -12188.2821 -58.1541 455564.4625 -13.9553 -15.3372 SMD 1595200 -21.67 -7.14328 -10.4542 0 0 -8.32019 PRESSURE: 1595200 -10969.7 117.132 -60.2495 117.132 -11499.8 57.0936 -68.3367 53.1191 -12993.5 GPRESSURE: 1595200 1238.5 52.2902 -16.0285 285.041 635.082 201.693 77.1394 -49.103 -1012.58 PRESSAVG: 1595200 739.115 68.6455 110.627 68.6455 374.545 57.3947 107.743 54.663 -1141.63 GPRESSAVG: 1595200 748.834 64.4781 103.041 64.9325 366.678 68.8208 105.708 52.2715 -1137.85 ENERGY: 1595200 6303.9319 12288.0595 5031.5207 263.5186 -113401.8513 1187.4018 2.2337 0.0000 35228.5317 -53096.6535 308.6505 -88325.1852 -52918.5057 308.9404 -11821.0098 287.0019 455003.2269 -9.3233 -7.4470 SMD 1595300 -21.5502 -7.63221 -10.357 0 0 -15.1461 PRESSURE: 1595300 -11692.1 -235.68 -75.8831 -235.68 -12133.2 241.938 -82.436 231.604 -13360.5 GPRESSURE: 1595300 441.243 80.6522 -289.777 15.1573 -82.1957 218.835 -123.039 127.106 -1373.16 PRESSAVG: 1595300 778.707 -8.2601 29.1785 -8.2601 331.913 -48.1123 23.2026 -54.5293 -1063.75 GPRESSAVG: 1595300 771.391 -2.7492 21.0858 6.49497 340.684 -58.3109 37.341 -51.8577 -1061.64 ENERGY: 1595300 6288.4039 12263.0704 5007.6049 250.1212 -113280.3177 1231.4804 2.3824 0.0000 35127.2641 -53109.9903 307.7632 -88237.2545 -52923.7564 308.8399 -12395.2719 -338.0378 455840.0332 15.6221 16.8135 SMD 1595400 -21.2849 -7.58349 -9.96557 0 0 -42.4122 PRESSURE: 1595400 -11256.7 301.146 407.258 301.146 -12105.1 -93.9436 391.647 -106.461 -12817 GPRESSURE: 1595400 1125.86 -111.954 65.843 102.993 341.04 -46.3727 77.3069 -175.93 -697.544 PRESSAVG: 1595400 791.709 40.7867 132.439 40.7867 219.198 -7.61995 124.095 -19.199 -1006.54 GPRESSAVG: 1595400 788.227 38.6443 134.431 29.1484 237.101 -9.88105 108.422 -26.046 -1016.45 ENERGY: 1595400 6325.2830 12081.2470 5020.6851 253.0972 -113498.1836 1387.1896 3.7296 0.0000 35326.5494 -53100.4027 309.5093 -88426.9521 -52908.1902 308.4047 -12059.6202 256.4529 455211.4679 1.4553 2.9602 SMD 1595500 -21.43 -7.77314 -9.875 0 0 -48.7741 PRESSURE: 1595500 -11676.9 148.027 241.629 148.027 -11504.3 -134.046 226.279 -141.374 -13169.6 GPRESSURE: 1595500 601.363 237.925 101.472 -80.5825 339.737 7.4065 57.4412 -19.9398 -1130.19 PRESSAVG: 1595500 774.431 87.749 71.6257 87.749 269.424 -87.4099 57.6697 -94.9505 -1067.39 GPRESSAVG: 1595500 781.792 79.1783 71.248 90.8847 245.99 -84.2061 61.7697 -91.2239 -1063.76 ENERGY: 1595500 6354.4699 12328.4849 5080.5925 236.7777 -113254.2132 1246.7581 1.5894 0.0000 35005.1934 -53000.3474 306.6937 -88005.5408 -52817.9169 308.8477 -12116.9267 -63.0314 456670.2508 -7.8439 -11.9925 SMD 1595600 -21.206 -7.42084 -10.0262 0 0 -38.3375 PRESSURE: 1595600 -11426.2 -264.79 348.572 -264.79 -12027.5 -224.891 336.886 -224.82 -12954 GPRESSURE: 1595600 789.509 -10.3257 176.247 -86.7757 296.637 -117.059 161.074 -100.557 -871.937 PRESSAVG: 1595600 678.629 -19.2488 87.0242 -19.2488 246.963 -104.625 72.2384 -110.6 -1014.2 GPRESSAVG: 1595600 685.523 -16.007 94.551 -12.7489 243.451 -102.36 75.3217 -117.163 -1017.7 ENERGY: 1595600 6367.6783 12251.4847 4985.3362 249.0962 -113519.4614 1327.4634 1.2483 0.0000 35377.5091 -52959.6452 309.9557 -88337.1543 -52771.2783 308.9855 -12135.8609 71.4029 456357.5514 -29.5371 -29.5739 SMD 1595700 -21.1911 -7.35504 -10.594 0 -0 1.04073 PRESSURE: 1595700 -11225.2 55.9778 27.5664 55.9778 -12071.8 -329.328 7.2266 -321.217 -13048.5 GPRESSURE: 1595700 874.94 149.843 -138.239 109.098 225.099 -223.481 -187.083 -221.96 -894.206 PRESSAVG: 1595700 798.013 63.1985 116.381 63.1985 349.073 -206.404 103.358 -205.118 -1091.35 GPRESSAVG: 1595700 796.087 76.2085 113.333 66.0959 362.382 -212.148 94.6718 -199.114 -1095.05 ENERGY: 1595700 6396.8453 12172.5689 5047.9546 275.0765 -113357.1426 1309.0772 1.1373 0.0000 35182.1568 -52972.3259 308.2442 -88154.4827 -52789.3396 309.1268 -12115.1501 68.6111 456967.7935 18.5774 21.1391 SMD 1595800 -21.4905 -7.60155 -10.5369 0 0 -2.99746 PRESSURE: 1595800 -11500.4 -38.6162 -193.556 -38.6162 -11806.8 -303.814 -207.969 -301.414 -13669.5 GPRESSURE: 1595800 886.359 -44.1725 -64.3805 -100.347 418.027 -277.647 -273.993 -305.671 -1341.82 PRESSAVG: 1595800 754.672 52.9252 8.11545 52.9252 312.02 -164.021 -8.27628 -159.159 -1102.2 GPRESSAVG: 1595800 754.315 36.8284 6.28761 51.1122 306.876 -155.382 2.31513 -157.866 -1084.73 ENERGY: 1595800 6400.3311 12101.3509 5036.2336 218.6941 -113558.2153 1368.2225 0.7416 0.0000 35467.6095 -52965.0322 310.7451 -88432.6417 -52781.4657 309.5843 -12325.5508 -12.4781 457043.6628 -11.8349 -7.8461 SMD 1595900 -21.5634 -7.41169 -10.457 0 0 -8.61608 PRESSURE: 1595900 -10880.9 31.9152 170.299 31.9152 -11726.4 -292.154 155.242 -294.515 -12809.2 GPRESSURE: 1595900 1242.49 92.9353 107.09 131.209 470.776 -197.938 122.079 -26.4051 -941.565 PRESSAVG: 1595900 802.264 27.5463 63.6023 27.5463 322.519 -42.3234 51.7796 -44.7469 -1086.73 GPRESSAVG: 1595900 794.473 35.592 66.0627 21.57 319.777 -45.9528 47.5319 -43.9597 -1086.45 ENERGY: 1595900 6385.6275 12169.2779 5038.8448 236.5841 -113234.1478 1255.5699 0.4779 0.0000 35315.3966 -52832.3691 309.4115 -88147.7657 -52646.2102 309.2680 -11805.5216 257.2328 457139.2193 12.6846 9.2684 SMD 1596000 -21.6165 -7.72511 -10.4961 0 0 -5.96595 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1596000 -11238.6 -399.714 449.864 -399.714 -12231.5 -243.567 438.716 -247.524 -13159.2 GPRESSURE: 1596000 913.248 -98.6888 254.414 -69.2682 218.54 29.708 234.536 -62.2228 -1067.89 PRESSAVG: 1596000 892.791 -16.0753 70.5706 -16.0753 270.077 -116.706 52.2762 -120.704 -1080.36 GPRESSAVG: 1596000 902.245 -13.5009 59.1014 -5.45247 272.964 -120.858 50.5565 -119.779 -1093.01 TIMING: 1596000 CPU: 37131.7, 0.0233238/step Wall: 37131.7, 0.0233238/step, 28.5328 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1596000 6433.4432 12256.7549 5033.7171 248.8071 -113381.3510 1347.1477 0.9591 0.0000 35240.8065 -52819.7153 308.7580 -88060.5218 -52637.6696 309.7577 -12209.7804 21.2986 456072.2221 27.5023 27.3986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1596000 WRITING COORDINATES TO DCD FILE AT STEP 1596000 WRITING COORDINATES TO RESTART FILE AT STEP 1596000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1596000 FINISHED WRITING RESTART VELOCITIES SMD 1596100 -21.6429 -7.50508 -9.96401 0 0 -43.0067 PRESSURE: 1596100 -11021.9 58.0282 121.481 58.0282 -12218.6 -112.463 111.386 -106.234 -13435.7 GPRESSURE: 1596100 1237.63 96.6035 -140.952 110.267 146.108 -34.3092 -87.5806 -30.6331 -1175.73 PRESSAVG: 1596100 810.583 12.7053 95.4245 12.7053 366.871 -155.395 86.7753 -154.566 -1185.25 GPRESSAVG: 1596100 806.228 15.568 102.864 2.23139 363.103 -160.372 89.124 -160.624 -1174.45 ENERGY: 1596100 6444.6833 12290.3580 5069.6073 240.5071 -113157.0708 1211.4304 1.7069 0.0000 35143.8250 -52754.9528 307.9083 -87898.7778 -52575.8623 309.6062 -12225.3913 69.3351 457031.9992 -2.5984 -1.7050 SMD 1596200 -21.8042 -7.55433 -9.97476 0 0 -42.3295 PRESSURE: 1596200 -11591.5 -314.886 718.825 -314.886 -11744.1 89.0413 706.153 89.4307 -13960.6 GPRESSURE: 1596200 624.238 -49.3872 455.099 -152.19 178.233 258.169 465.613 79.6277 -1539.4 PRESSAVG: 1596200 849.143 15.631 172.604 15.631 453.509 -100.62 162.664 -99.3835 -1224.33 GPRESSAVG: 1596200 849.029 18.882 186.185 8.02102 448.441 -89.887 156.628 -104.269 -1239.1 ENERGY: 1596200 6364.7682 12264.2685 5057.0983 251.1143 -113193.7644 1121.9615 1.8207 0.0000 35369.7796 -52762.9533 309.8880 -88132.7329 -52581.7325 309.2966 -12432.0764 -245.6438 456410.1923 26.1086 19.4557 LDB: ============= START OF LOAD BALANCING ============== 37180.7 LDB: ============== END OF LOAD BALANCING =============== 37180.7 SMD 1596300 -21.7224 -7.37733 -10.5574 0 0 -1.91854 PRESSURE: 1596300 -10776.8 -71.3745 263.184 -71.3745 -11684.9 -617.749 247.175 -624.462 -13134.4 GPRESSURE: 1596300 1247.67 13.9268 150.201 -55.8613 682.339 -315.263 178.658 -250.974 -867.114 PRESSAVG: 1596300 884.658 -34.4221 198.068 -34.4221 293.24 -241.789 181.773 -246.688 -1199.04 GPRESSAVG: 1596300 881.372 -31.2911 188.548 -23.3764 289.824 -244.927 186.408 -234.434 -1190.05 ENERGY: 1596300 6389.0342 12244.2853 5024.7547 241.7695 -113314.3088 1440.2798 1.6668 0.0000 35191.8642 -52780.6543 308.3292 -87972.5185 -52599.4363 309.9220 -11865.3626 354.2998 456673.9330 -7.0474 -6.2842 LDB: ============= START OF LOAD BALANCING ============== 37183 LDB: TIME 37183.1 LOAD: AVG 1.54078 MAX 1.59543 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25635 LDB: TIME 37183.1 LOAD: AVG 1.54078 MAX 1.59543 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25635 LDB: ============== END OF LOAD BALANCING =============== 37183.1 SMD 1596400 -21.866 -7.21654 -10.3881 0 0 -13.7531 PRESSURE: 1596400 -11029.2 -366.345 120.373 -366.345 -11869.5 -355.691 102.85 -365.41 -13307.1 GPRESSURE: 1596400 842.374 -261.146 183.952 -201.47 457.127 -136.35 53.9346 64.805 -1186.92 PRESSAVG: 1596400 798.802 -44.4219 157.408 -44.4219 246.056 25.051 143.399 18.831 -1094.24 GPRESSAVG: 1596400 797.424 -47.0605 151.208 -36.5568 255.956 34.4568 138.33 7.00309 -1099.22 ENERGY: 1596400 6448.8965 12213.8848 5046.0976 256.1197 -112939.8882 1069.1977 1.9843 0.0000 35076.7427 -52826.9650 307.3206 -87903.7077 -52648.3077 308.8210 -12068.5897 37.5261 456721.3197 -16.4607 -15.2784 SMD 1596500 -22.1007 -7.23107 -10.2016 0 0 -26.7755 PRESSURE: 1596500 -11791 -85.0556 13.76 -85.0556 -12145.8 2.60875 5.63982 -4.16261 -13579.2 GPRESSURE: 1596500 518.131 49.2151 91.4346 -100.559 4.98606 -299.491 31.2048 35.3428 -1611.17 PRESSAVG: 1596500 630.74 -23.1609 112.896 -23.1609 402.749 34.0985 101.978 26.6089 -1029.49 GPRESSAVG: 1596500 626.147 -22.3064 115.803 -32.0705 397.062 19.2008 94.6623 41.9484 -1028.68 ENERGY: 1596500 6402.1729 12292.6053 5007.8204 250.0169 -113201.0475 1135.0375 0.8621 0.0000 35263.5106 -52849.0218 308.9569 -88112.5325 -52662.6663 309.2875 -12505.3589 -362.6853 456208.1457 1.3326 -1.8242 SMD 1596600 -21.4943 -7.11916 -10.3924 0 0 -13.5922 PRESSURE: 1596600 -11871.8 130.561 144.242 130.561 -11945.2 229.016 116.621 221.701 -13331.5 GPRESSURE: 1596600 437.25 157.101 143.949 268.024 422.981 -88.592 148.941 34.2798 -1085.86 PRESSAVG: 1596600 630.397 12.3054 74.3929 12.3054 399.199 -3.34789 56.5074 -9.6203 -1005.12 GPRESSAVG: 1596600 642.467 11.9415 72.8074 12.7336 406.571 -5.38521 75.6445 -18.0651 -1008.16 ENERGY: 1596600 6356.2850 12310.5643 5031.7208 257.0912 -113359.1389 1245.3920 3.6178 0.0000 35204.2977 -52950.1701 308.4382 -88154.4678 -52761.1131 309.9211 -12382.8116 -75.2113 456229.8395 8.1589 13.6255 SMD 1596700 -21.4825 -7.75175 -10.3023 0 0 -19.923 PRESSURE: 1596700 -11085.1 -177.125 311.892 -177.125 -11633.3 366.028 285.671 354.271 -12571.3 GPRESSURE: 1596700 1143.41 -28.4447 131.68 38.0666 653.258 69.0707 104.758 61.9093 -660.002 PRESSAVG: 1596700 698.532 -9.69513 88.4712 -9.69513 312.566 103.301 61.0535 93.1474 -1058.18 GPRESSAVG: 1596700 694.079 -14.6312 98.2669 -7.91312 299.041 113.396 55.609 88.7487 -1046.1 ENERGY: 1596700 6348.4504 12192.9977 5057.0893 258.0712 -113626.0498 1374.4042 4.4604 0.0000 35398.9787 -52991.5978 310.1438 -88390.5765 -52810.5845 309.6707 -11763.2212 378.8886 455917.6701 -15.6930 -17.6611 SMD 1596800 -22.1392 -7.78955 -10.0211 0 0 -39.5291 PRESSURE: 1596800 -11521.7 -212.136 258.378 -212.136 -12003.8 -33.4804 241.087 -42.7412 -12486.9 GPRESSURE: 1596800 854.84 16.417 24.1346 -84.6209 374.56 -231.498 127.375 -129.551 -655.611 PRESSAVG: 1596800 621.361 54.4727 85.1527 54.4727 358.086 147.617 68.8264 138.63 -1012.55 GPRESSAVG: 1596800 625.312 54.0112 75.0205 52.0706 369.326 144.111 63.7652 151.365 -1033.49 ENERGY: 1596800 6454.0967 12229.3315 4989.6886 252.0639 -113477.7182 1224.9252 2.5586 0.0000 35386.5331 -52938.5206 310.0348 -88325.0537 -52757.1144 308.7666 -12004.1238 191.2629 456176.8248 -11.0337 -12.9506 SMD 1596900 -21.9789 -7.92216 -10.3337 0 0 -17.8779 PRESSURE: 1596900 -11652 -321.051 342.156 -321.051 -11819 35.4573 324.383 32.7216 -12708.8 GPRESSURE: 1596900 700.207 30.4498 248.998 -22.0284 543.012 21.6073 151.156 -28.987 -689.299 PRESSAVG: 1596900 646.977 23.491 0.809157 23.491 408.129 2.45661 -11.8053 -1.50499 -1021.31 GPRESSAVG: 1596900 645.405 25.2323 -3.1996 20.8606 403.463 8.01969 -7.19683 -6.63473 -1015.56 ENERGY: 1596900 6352.1340 12309.7548 5031.8480 237.5696 -113532.1344 1208.4468 3.6606 0.0000 35420.8657 -52967.8548 310.3356 -88388.7205 -52777.9899 310.2452 -12059.9336 184.6398 455192.4071 11.2662 11.1026 SMD 1597000 -21.9043 -7.58835 -10.3272 0 0 -18.3997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1597000 -11824.5 -403.627 60.4696 -403.627 -11790.2 -36.7066 35.6902 -43.8162 -13306.7 GPRESSURE: 1597000 338.489 -89.6461 -147.207 -279.322 272.953 22.2985 32.348 -99.0601 -1190.34 PRESSAVG: 1597000 643.724 -8.7208 51.9928 -8.7208 358.243 112.003 28.9519 110.425 -972.843 GPRESSAVG: 1597000 640.408 -3.91066 68.1575 7.03538 355.278 113.621 19.4646 118.949 -962.806 TIMING: 1597000 CPU: 37155, 0.0233143/step Wall: 37155, 0.0233143/step, 28.5147 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1597000 6413.0617 12323.3226 5062.1233 251.1305 -112975.7930 949.2105 4.3475 0.0000 35083.4023 -52889.1945 307.3790 -87972.5968 -52702.7486 309.4747 -12307.1349 -192.9660 455611.0071 9.7079 10.9597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1597000 WRITING COORDINATES TO DCD FILE AT STEP 1597000 WRITING COORDINATES TO RESTART FILE AT STEP 1597000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1597000 FINISHED WRITING RESTART VELOCITIES SMD 1597100 -22.37 -7.40789 -10.4979 0 0 -6.60979 PRESSURE: 1597100 -11530.9 183.646 -160.293 183.646 -11939.9 -93.4868 -195.358 -100.121 -13243.8 GPRESSURE: 1597100 300.256 137.351 -227.496 32.5756 280.517 -128.543 -125.167 -134.26 -1289.14 PRESSAVG: 1597100 680.348 65.8886 -33.5119 65.8886 508.806 33.0336 -66.3536 23.5971 -1168.77 GPRESSAVG: 1597100 679.273 61.4359 -38.0798 48.4702 508.49 17.5259 -64.7907 16.0301 -1170.9 ENERGY: 1597100 6284.7849 12247.1492 5062.7106 263.1752 -113170.1632 1169.1255 3.2165 0.0000 35326.5251 -52813.4761 309.5090 -88140.0012 -52631.7812 309.2525 -12238.1935 -236.1235 456331.9492 6.7949 5.6216 SMD 1597200 -22.2177 -7.37239 -10.7277 0 -0 9.29015 PRESSURE: 1597200 -12088.6 196.284 9.3063 196.284 -11196.1 185.75 -10.787 187.667 -13140 GPRESSURE: 1597200 426.772 370.039 166.123 178.739 1069.65 -146.988 28.968 309.62 -990.319 PRESSAVG: 1597200 609.244 72.2488 57.2866 72.2488 475.997 -5.62058 29.7682 -6.89078 -1182.29 GPRESSAVG: 1597200 614.741 73.247 54.488 71.6792 480.829 4.8847 34.0721 1.16429 -1187.57 ENERGY: 1597200 6336.6527 12162.6236 5093.4560 241.4905 -113357.3345 1372.8751 1.7180 0.0000 35222.9797 -52925.5387 308.6018 -88148.5185 -52737.8894 308.9575 -12141.5450 168.7026 455556.5540 -32.3490 -30.6661 SMD 1597300 -21.6991 -7.65537 -10.7822 0 -0 13.0043 PRESSURE: 1597300 -11571.1 37.0197 -38.7177 37.0197 -11340.1 36.4435 -45.2046 44.0424 -12939.8 GPRESSURE: 1597300 766.528 129.608 -26.4877 173.109 790.358 -69.7426 -18.4365 27.1095 -1065.56 PRESSAVG: 1597300 614.798 177.116 15.8886 177.116 516.184 9.63873 -1.02109 11.2907 -1063.6 GPRESSAVG: 1597300 612.041 179.671 8.56035 185.217 529.549 7.64528 3.68542 7.88648 -1069.31 ENERGY: 1597300 6349.0358 12299.7964 5058.0199 243.4531 -113317.7848 1219.1344 1.6570 0.0000 35099.7588 -53046.9295 307.5223 -88146.6883 -52866.7173 309.0623 -11950.3390 163.7748 455707.1315 22.4604 24.0933 SMD 1597400 -21.33 -7.65301 -10.1597 0 0 -30.312 PRESSURE: 1597400 -12271.5 222.103 -155.504 222.103 -11749.5 116.365 -162.84 118.018 -13076.5 GPRESSURE: 1597400 518.052 109.38 -114.523 -38.1109 328.671 180.586 68.6232 155.262 -996.582 PRESSAVG: 1597400 546.898 92.1767 72.0145 92.1767 550.75 -10.2196 64.2999 -4.44142 -1022.83 GPRESSAVG: 1597400 546.334 81.6251 74.5362 90.2377 544.643 -11.679 73.1145 -4.65919 -1017.24 ENERGY: 1597400 6370.6228 12256.4234 5041.0174 254.3331 -113470.1422 1178.5722 2.1307 0.0000 35355.4173 -53011.6254 309.7622 -88367.0427 -52828.9002 309.4252 -12365.8274 -49.9528 455127.2525 24.9397 24.5794 SMD 1597500 -21.0655 -7.85984 -9.78163 0 0 -56.6511 PRESSURE: 1597500 -12366.3 50.0288 -82.496 50.0288 -11778.1 3.37981 -93.6248 1.61576 -12823.2 GPRESSURE: 1597500 345.591 -11.9977 -71.6505 -56.6523 495.495 147.737 -135.773 54.6777 -969.835 PRESSAVG: 1597500 468.485 40.1763 36.0662 40.1763 629.792 -93.3441 26.0337 -90.0896 -1167.84 GPRESSAVG: 1597500 476.558 45.19 38.9134 46.1326 617.657 -97.0565 11.0676 -86.2813 -1161.81 ENERGY: 1597500 6397.6667 12399.5412 5084.4513 248.2355 -113450.6396 1247.1759 2.4706 0.0000 35092.0987 -52978.9998 307.4551 -88071.0985 -52789.5473 309.4494 -12322.5447 -42.9164 455333.5965 -23.1886 -22.5317 SMD 1597600 -21.4304 -7.8173 -9.28383 0 0 -91.3076 PRESSURE: 1597600 -11684.3 64.5991 -246.997 64.5991 -12349.6 129.87 -262.823 129.454 -13019.4 GPRESSURE: 1597600 532.079 173.153 -27.6245 -3.02963 28.0147 285.681 -152.074 17.2273 -1030.02 PRESSAVG: 1597600 601.189 -45.6 24.5961 -45.6 566.967 27.9635 16.173 28.6481 -1043.91 GPRESSAVG: 1597600 594.149 -37.7598 30.165 -50.5938 570.754 35.0762 21.8493 19.9739 -1048.03 ENERGY: 1597600 6399.9094 12211.3511 4993.0413 252.6778 -113521.5373 1315.5704 1.5824 0.0000 35290.8799 -53056.5249 309.1967 -88347.4048 -52874.9801 309.3594 -12351.0994 -156.6411 455764.3928 41.4163 38.9577 SMD 1597700 -21.9168 -7.69753 -9.53606 0 0 -73.8521 PRESSURE: 1597700 -11712.8 -460.753 -177.005 -460.753 -11468.1 190.965 -182.879 189.453 -12655 GPRESSURE: 1597700 596.46 -65.379 -101.056 -140.806 689.474 -51.4474 28.3104 99.6442 -728.252 PRESSAVG: 1597700 637.514 -108.223 -168.632 -108.223 432.059 -14.2282 -178.865 -16.7174 -1146.57 GPRESSAVG: 1597700 637.718 -114.623 -171.072 -95.0376 430.729 -18.1844 -171.281 -16.553 -1150.78 ENERGY: 1597700 6324.5502 12229.0364 5095.1353 263.5043 -113300.3439 1285.9011 2.5809 0.0000 35024.9903 -53074.6454 306.8672 -88099.6357 -52893.5604 309.0387 -11945.2878 185.8942 455274.3540 -25.6656 -27.4458 SMD 1597800 -21.627 -7.20151 -10.2157 0 0 -26.6998 PRESSURE: 1597800 -11685.3 12.4391 -191.031 12.4391 -11371.3 592.315 -191.012 586.088 -12648.6 GPRESSURE: 1597800 905.109 249.909 -34.9009 -34.4869 839.811 186.445 -60.8521 286.789 -440.503 PRESSAVG: 1597800 593.392 3.13633 17.8968 3.13633 574.259 -24.4483 14.351 -28.2504 -1142.84 GPRESSAVG: 1597800 596.267 7.11412 21.4208 -6.64556 581.446 -18.7386 8.11481 -42.2425 -1137.69 ENERGY: 1597800 6400.5239 12244.0176 5056.8921 237.5249 -113438.5870 1378.7863 2.0604 0.0000 35160.4139 -52958.3679 308.0537 -88118.7818 -52764.9850 308.1570 -11901.7521 434.8054 454610.6277 8.2707 13.3406 SMD 1597900 -21.3247 -7.12402 -10.3357 0 0 -18.4315 PRESSURE: 1597900 -12119.6 68.8369 17.9207 68.8369 -11663.4 306.632 18.603 301.103 -13602.8 GPRESSURE: 1597900 125.77 217.423 -25.7178 188.428 206.251 7.52996 -145.158 47.153 -1574.88 PRESSAVG: 1597900 649.228 -29.426 -111.664 -29.426 595.552 120.562 -108.656 112.139 -1180.74 GPRESSAVG: 1597900 652.339 -28.7592 -120.732 -28.1551 587.469 115.684 -110.284 122.361 -1179.82 ENERGY: 1597900 6468.9571 12217.9527 5080.6631 267.6123 -113204.1381 1080.5374 2.0039 0.0000 35118.3430 -52968.0687 307.6851 -88086.4117 -52784.9415 309.2665 -12461.9383 -414.2862 455568.1074 21.3476 19.9974 SMD 1598000 -21.3288 -7.8375 -10.0469 0 0 -38.5675 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1598000 -11687.5 -173.305 -286.161 -173.305 -11243.8 92.5794 -281.731 83.5871 -13409.7 GPRESSURE: 1598000 686.897 158.773 -93.4252 71.3363 704.242 4.51095 -131.882 -84.799 -1219.58 PRESSAVG: 1598000 590.63 0.643661 -99.2307 0.643661 436.627 -71.182 -99.7088 -76.5692 -1009.97 GPRESSAVG: 1598000 585.764 -2.89376 -84.0113 2.96113 444.927 -62.2438 -106.089 -80.177 -1011.56 TIMING: 1598000 CPU: 37178.2, 0.0232427/step Wall: 37178.2, 0.0232427/step, 28.4207 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1598000 6276.0336 12241.2987 5057.5540 248.5304 -113256.6117 1212.2096 2.3628 0.0000 35247.6217 -52971.0010 308.8177 -88218.6227 -52790.4217 309.5711 -12113.6643 57.1854 455106.6437 5.7639 6.3754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1598000 WRITING COORDINATES TO DCD FILE AT STEP 1598000 WRITING COORDINATES TO RESTART FILE AT STEP 1598000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1598000 FINISHED WRITING RESTART VELOCITIES SMD 1598100 -21.0872 -8.24603 -9.58303 0 0 -70.8664 PRESSURE: 1598100 -12172.5 -256.451 -547.317 -256.451 -12230.2 -50.1091 -547.532 -62.2207 -13861.8 GPRESSURE: 1598100 610.904 -126.403 -332.453 -93.1454 179.871 -183.986 -203.993 -358.926 -1423.18 PRESSAVG: 1598100 550.513 -31.9135 -130.972 -31.9135 570.175 -49.1571 -125.561 -59.1832 -1093.92 GPRESSAVG: 1598100 557.511 -38.039 -145.791 -27.9036 568.538 -50.9544 -115.354 -55.8135 -1090.35 ENERGY: 1598100 6449.1996 12300.3797 5035.9138 255.3489 -113387.0315 1159.1332 2.0434 0.0000 35242.1649 -52942.8478 308.7699 -88185.0127 -52759.3739 309.1310 -12754.8033 -210.8031 454725.1994 8.9215 11.8998 SMD 1598200 -20.8411 -8.01152 -8.89591 0 0 -118.676 PRESSURE: 1598200 -11814.2 -295.483 -16.3113 -295.483 -11431.7 -17.675 -5.54126 -27.6566 -13902.3 GPRESSURE: 1598200 698.505 -158.937 -70.7347 -124.778 668.772 -282.711 82.6784 -122.164 -1424.67 PRESSAVG: 1598200 703.754 47.9884 -18.2044 47.9884 525.999 -22.7795 -15.2278 -37.0022 -1202.82 GPRESSAVG: 1598200 700.827 51.5189 -9.94056 43.3757 520.719 -22.3245 -25.9119 -42.8998 -1201.65 ENERGY: 1598200 6367.3101 12212.2403 5097.0062 272.8774 -113232.4695 1258.5931 1.1727 0.0000 35022.5850 -53000.6847 306.8461 -88023.2697 -52821.0245 309.6972 -12382.7530 -19.1302 454691.4847 8.9762 6.6332 SMD 1598300 -21.1907 -8.23108 -9.16887 0 0 -99.7808 PRESSURE: 1598300 -11568.7 25.2947 -50.4337 25.2947 -11376.5 -109.962 -46.9115 -121.251 -13400.7 GPRESSURE: 1598300 944.262 -129.103 148.692 41.457 852.02 102 202.841 13.4596 -1101.86 PRESSAVG: 1598300 515.316 28.1004 60.4022 28.1004 589.686 -6.91034 68.9106 -15.4408 -1112.31 GPRESSAVG: 1598300 504.533 29.4211 55.4511 27.8397 583.689 -16.1557 68.6745 5.61811 -1112.3 ENERGY: 1598300 6341.9515 12297.1525 5080.5785 258.3138 -113418.6068 1295.9768 1.2580 0.0000 35176.0015 -52967.3742 308.1902 -88143.3756 -52785.9185 309.1663 -12115.3021 231.4744 454493.3465 -2.4348 -8.0254 SMD 1598400 -21.0474 -7.88105 -9.9441 0 0 -45.9885 PRESSURE: 1598400 -11644.4 353.979 -46.5762 353.979 -11406.8 15.3776 -48.5685 4.50823 -13266.4 GPRESSURE: 1598400 977.797 57.9277 -65.5473 199.225 850.817 -170.275 17.0127 -54.3772 -1431.96 PRESSAVG: 1598400 622.535 65.1416 6.39989 65.1416 556.174 -50.6218 10.7482 -60.0447 -1136.69 GPRESSAVG: 1598400 631.008 62.199 13.6083 50.7669 562.903 -35.6831 9.0894 -76.1107 -1142.88 ENERGY: 1598400 6305.3703 12237.6540 5040.0179 224.4320 -113405.8444 1263.0118 1.1464 0.0000 35248.7939 -53085.4182 308.8280 -88334.2121 -52896.7353 309.1617 -12105.8871 132.2178 454651.2479 14.0063 17.0088 SMD 1598500 -21.4965 -7.55302 -10.3487 0 0 -17.946 PRESSURE: 1598500 -11777.5 111.63 -212.351 111.63 -11980.5 -320.561 -221.232 -333.697 -13616.9 GPRESSURE: 1598500 301.54 -56.1247 -318.55 -50.1629 -26.4439 -220.691 -156.648 -278.221 -1472.98 PRESSAVG: 1598500 581.367 25.1989 58.1765 25.1989 650.59 -121.265 47.6303 -133.553 -1105.88 GPRESSAVG: 1598500 577.642 22.0231 42.6133 38.8218 652.595 -132.434 52.771 -118.303 -1103.39 ENERGY: 1598500 6285.8949 12294.7531 5042.7822 264.0838 -113283.3895 936.2938 2.0909 0.0000 35299.3389 -53158.1520 309.2709 -88457.4908 -52971.1498 308.7796 -12458.3133 -399.2962 453727.5309 42.0265 42.2810 SMD 1598600 -21.4505 -8.07053 -9.88916 0 0 -49.9442 PRESSURE: 1598600 -11526.3 -234.983 138.168 -234.983 -11376.6 -75.8262 145.804 -87.2767 -13224 GPRESSURE: 1598600 771.28 -199.121 218.08 -312.441 970.022 90.1115 314.331 -133.137 -572.04 PRESSAVG: 1598600 504.796 -41.492 -27.74 -41.492 606.199 -76.7618 -24.7712 -90.285 -1173.7 GPRESSAVG: 1598600 498.755 -34.3457 -17.3978 -36.102 607.007 -67.6515 -14.465 -101.814 -1166.03 ENERGY: 1598600 6280.0392 12221.2421 5042.0031 246.9182 -113526.4770 1358.4111 1.3397 0.0000 35288.0660 -53088.4576 309.1721 -88376.5236 -52900.1488 309.1666 -12042.2791 389.7538 452651.8535 -20.9030 -20.0907 SMD 1598700 -21.324 -8.02516 -9.34443 0 0 -87.8612 PRESSURE: 1598700 -11628.5 272.579 157.932 272.579 -11644.8 -309.376 168.832 -307.076 -13328.2 GPRESSURE: 1598700 760.719 220.952 179.772 75.9419 533.111 -156.155 -46.2724 -221.418 -942.941 PRESSAVG: 1598700 641.82 -12.3873 51.3921 -12.3873 495.546 -40.5719 60.9093 -44.4813 -1066.05 GPRESSAVG: 1598700 649.392 -4.23352 51.2531 -27.3847 498.256 -40.9114 59.4121 -46.4561 -1075.36 ENERGY: 1598700 6400.6783 12195.6430 5045.4269 241.1281 -113809.2057 1450.3274 1.7688 0.0000 35506.7273 -52967.5059 311.0879 -88474.2332 -52788.1567 310.0753 -12200.4804 116.9629 454075.5974 23.7707 24.0957 SMD 1598800 -21.8801 -8.19577 -9.21368 0 0 -97.0149 PRESSURE: 1598800 -11880.4 176.499 -25.5388 176.499 -12685.7 -16.2832 -12.5603 -18.2198 -13543.9 GPRESSURE: 1598800 535.061 363.311 -47.4675 373.719 -116.143 -99.0382 3.04379 110.403 -1208.53 PRESSAVG: 1598800 643.744 54.6981 -27.7628 54.6981 440.164 34.2447 -16.2482 33.1891 -1109.51 GPRESSAVG: 1598800 641.294 55.5682 -27.8903 60.6954 440.325 24.6112 -16.1874 32.9274 -1114.62 ENERGY: 1598800 6435.7801 12293.0713 5021.9860 246.3695 -113537.6321 1352.1693 2.2499 0.0000 35255.6935 -52930.3124 308.8885 -88186.0060 -52749.3123 310.7184 -12703.3111 -263.2044 455172.3499 -8.5351 -10.9996 SMD 1598900 -21.5054 -7.37291 -10.0633 0 0 -38.0505 PRESSURE: 1598900 -12044.9 95.8969 -27.0852 95.8969 -12237.2 -14.2493 -24.4832 -23.0385 -13286.7 GPRESSURE: 1598900 396.519 -24.0458 93.5411 -17.9924 662.019 -59.3435 129.474 -17.8038 -974.305 PRESSAVG: 1598900 716.333 53.5769 29.0119 53.5769 459.6 30.6022 38.7467 24.6271 -1173.2 GPRESSAVG: 1598900 714.267 48.9479 25.8616 46.1529 451.599 31.1449 38.0368 19.4713 -1164.92 ENERGY: 1598900 6469.5529 12295.6486 5004.5709 236.4230 -113198.4230 1162.0673 1.7905 0.0000 35049.6840 -52978.6858 307.0835 -88028.3698 -52809.4075 309.5391 -12522.9528 28.0775 455091.8149 0.9105 0.3170 SMD 1599000 -21.6365 -7.13662 -11.2102 0 -0 41.5629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1599000 -11844.1 172.925 46.1161 172.925 -12405.5 -25.0404 46.1135 -35.7905 -13846.2 GPRESSURE: 1599000 366.014 186.506 163.905 45.0516 167.651 -95.3616 61.6318 -45.0554 -1625.23 PRESSAVG: 1599000 710.236 85.0209 97.014 85.0209 525.595 49.0978 95.3736 41.4936 -1142.22 GPRESSAVG: 1599000 708.654 84.2115 93.0921 80.1511 520.876 53.3073 93.5519 44.1515 -1146.09 TIMING: 1599000 CPU: 37201.4, 0.023189/step Wall: 37201.4, 0.023189/step, 28.3486 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1599000 6377.6674 12211.5151 5039.0707 238.4541 -113339.8450 1224.2312 1.7666 0.0000 35168.1869 -53078.9531 308.1218 -88247.1399 -52903.1248 309.9565 -12698.6391 -363.8538 454854.6159 31.2036 27.8135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1599000 WRITING COORDINATES TO DCD FILE AT STEP 1599000 WRITING COORDINATES TO RESTART FILE AT STEP 1599000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1599000 FINISHED WRITING RESTART VELOCITIES SMD 1599100 -21.6682 -7.28417 -10.1667 0 0 -31.0091 PRESSURE: 1599100 -11089.9 98.9637 -19.8772 98.9637 -11084.4 -159.562 -21.8276 -176.565 -13322 GPRESSURE: 1599100 872.788 89.8099 -19.9279 208.956 698.246 -119.326 18.5732 -166.339 -1146.15 PRESSAVG: 1599100 722.528 151.911 63.6662 151.911 479.209 -44.7364 66.0248 -61.3789 -1259.84 GPRESSAVG: 1599100 724.41 147.727 74.574 156.688 480.165 -48.6761 60.8544 -56.8328 -1261.27 ENERGY: 1599100 6300.5083 12244.4226 5092.4213 261.2395 -113241.9697 1185.5945 1.2812 0.0000 35089.0472 -53067.4550 307.4284 -88156.5022 -52892.0779 308.7360 -11832.0860 141.6278 454036.4757 -19.3677 -18.8985 SMD 1599200 -21.5017 -8.03405 -9.49677 0 0 -77.6237 PRESSURE: 1599200 -11679.9 -11.4966 136.93 -11.4966 -11392.8 261.318 130.418 257.795 -13397.2 GPRESSURE: 1599200 473.895 171.135 267.425 234.064 683.185 320.538 66.7677 164.099 -1288.44 PRESSAVG: 1599200 761.377 161.763 15.6613 161.763 513.502 31.7563 10.8973 24.9212 -1229.79 GPRESSAVG: 1599200 765.02 160.075 7.80118 169.901 515.186 29.5845 12.733 18.381 -1223.84 ENERGY: 1599200 6238.2244 12148.7932 5066.5314 265.5491 -113595.9155 1385.6447 1.3346 0.0000 35448.8280 -53041.0100 310.5806 -88489.8380 -52850.2124 309.6426 -12156.6246 -43.7866 454268.8797 15.0293 18.7891 SMD 1599300 -21.026 -8.48738 -9.26179 0 0 -94.0193 PRESSURE: 1599300 -11393.7 403.974 42.1841 403.974 -11639.7 320.008 41.1673 306.561 -13482.8 GPRESSURE: 1599300 856.76 145.966 22.2871 244.098 343.334 350.215 17.3744 314.085 -1283.33 PRESSAVG: 1599300 817.823 115.947 11.1407 115.947 543.783 -41.2291 6.8864 -48.7825 -1366.34 GPRESSAVG: 1599300 815.435 113.506 22.3212 116.146 554.459 -43.4096 1.80923 -48.0246 -1368.5 ENERGY: 1599300 6176.8151 12194.4206 5040.1745 248.8052 -113486.5951 1266.8948 1.6218 0.0000 35495.0873 -53062.7756 310.9859 -88557.8630 -52865.6465 309.2986 -12172.0765 -27.7439 454414.1088 -1.5784 0.4645 SMD 1599400 -20.5829 -8.56152 -8.74786 0 0 -129.796 PRESSURE: 1599400 -11359.6 155.1 -175.132 155.1 -11163.4 -8.44486 -171.577 -20.2951 -13495.8 GPRESSURE: 1599400 1009.64 -113.903 15.67 27.5668 840.388 46.1512 -38.3323 69.055 -1073.47 PRESSAVG: 1599400 820.887 132.952 41.0453 132.952 530.301 -17.7483 45.713 -32.3889 -1282.66 GPRESSAVG: 1599400 822.207 124.762 41.4405 124.706 522.65 -16.0625 48.3386 -29.6725 -1285.18 ENERGY: 1599400 6197.7803 12374.2606 5125.7879 256.7936 -113392.3898 1195.4060 2.6056 0.0000 35155.7936 -53083.9621 308.0132 -88239.7557 -52897.2069 308.9585 -12006.2691 258.8556 454577.2396 22.8439 19.8919 SMD 1599500 -21.0114 -9.20887 -8.0956 0 0 -175.185 PRESSURE: 1599500 -11536 319.147 -108.668 319.147 -11777.9 163.467 -106.01 158.707 -13284 GPRESSURE: 1599500 827.141 161.358 29.318 14.4119 367.379 96.8526 -10.9928 95.6054 -934.708 PRESSAVG: 1599500 748.691 90.601 29.5942 90.601 506.594 64.1697 31.9295 56.2742 -1247.72 GPRESSAVG: 1599500 744.968 108.388 16.839 91.0753 497.711 68.6514 27.3091 49.4603 -1240.91 ENERGY: 1599500 6322.7252 12241.7427 5050.2584 252.4489 -113340.7250 1273.0474 2.0127 0.0000 35089.2327 -53109.2569 307.4300 -88198.4897 -52928.5477 308.6968 -12199.3170 86.6041 455843.0758 2.5225 0.5908 SMD 1599600 -20.9088 -9.13081 -7.82637 0 0 -193.96 PRESSURE: 1599600 -11572.8 470.626 84.051 470.626 -11684 163.506 87.4817 147.323 -13345.7 GPRESSURE: 1599600 863.452 214.98 152.071 430.845 530.9 -64.8573 170.798 -49.0845 -1123.93 PRESSAVG: 1599600 709.724 204.726 45.9882 204.726 421.588 53.8728 47.5586 40.9391 -1176.44 GPRESSAVG: 1599600 717.644 211.041 50.1285 203.654 429.99 53.4299 53.0322 45.9226 -1188.06 ENERGY: 1599600 6279.7687 12198.1308 5090.3819 260.3805 -113390.4176 1261.6892 1.5486 0.0000 35154.7509 -53143.7670 308.0041 -88298.5179 -52953.4694 308.9099 -12200.8227 90.1405 455332.8428 -15.0416 -13.4754 SMD 1599700 -21.2871 -8.48223 -8.11997 0 0 -173.63 PRESSURE: 1599700 -11586 303.896 404.418 303.896 -12514.9 105.072 411.51 85.1615 -13694.1 GPRESSURE: 1599700 674.688 162.795 381.706 184.561 -40.8442 -161.23 348.358 -27.3534 -1425.32 PRESSAVG: 1599700 769.029 152.66 83.201 152.66 578.445 68.2785 86.4898 49.735 -1196.27 GPRESSAVG: 1599700 760.897 156.929 84.6423 161.676 577.475 66.9321 73.2765 45.8767 -1194.47 ENERGY: 1599700 6314.4837 12201.5890 5059.5220 259.8288 -113284.1783 1099.8911 1.1025 0.0000 35181.5907 -53166.1706 308.2392 -88347.7613 -52978.5124 308.3363 -12598.3205 -263.8245 455257.2106 50.3998 47.9679 SMD 1599800 -21.2484 -8.20694 -8.6284 0 0 -138.374 PRESSURE: 1599800 -11541.7 102.263 -139.533 102.263 -11698.3 109.991 -117.612 93.7983 -13784.9 GPRESSURE: 1599800 762.874 3.32079 -80.1837 -29.6709 249.699 6.58319 5.80371 -92.9345 -1481.77 PRESSAVG: 1599800 764.928 81.6453 -60.8894 81.6453 390.325 -11.4971 -48.0467 -29.7644 -1186.89 GPRESSAVG: 1599800 767.934 64.0791 -59.2501 80.4371 391.828 -0.773218 -37.7667 -18.6027 -1191 ENERGY: 1599800 6363.5818 12259.5293 5026.4436 245.6155 -113565.9711 1185.2377 2.3084 0.0000 35354.6009 -53128.6540 309.7550 -88483.2549 -52939.0155 309.1315 -12341.6111 -156.3989 454663.8904 -10.5443 -10.4141 SMD 1599900 -20.9114 -8.14674 -9.31617 0 0 -90.6581 PRESSURE: 1599900 -11378.1 95.1243 92.2575 95.1243 -11101.2 -55.632 116.179 -62.0822 -12905.2 GPRESSURE: 1599900 1064.46 116.808 131.415 279.644 752.516 -63.0009 30.6594 -50.7658 -1062.95 PRESSAVG: 1599900 633.383 99.8565 91.1662 99.8565 530.959 65.9299 114.021 56.5744 -1181.91 GPRESSAVG: 1599900 634.356 101.853 95.5581 108.043 525.924 59.7314 112.198 54.4598 -1170.75 ENERGY: 1599900 6249.9295 12210.1095 5036.5724 225.5097 -113440.8035 1306.3136 1.6242 0.0000 35278.2842 -53132.4604 309.0864 -88410.7446 -52942.1808 308.6625 -11794.8436 251.3431 455655.0281 -5.8572 -3.4906 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1600000 -20.8313 -7.72238 -10.0698 0 0 -38.365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1600000 -11589.3 -153.052 529.708 -153.052 -11426.7 -3.51477 543.397 -8.23428 -13159.3 GPRESSURE: 1600000 760.109 -58.4782 286.775 43.5764 759.681 104.615 431.098 153.688 -1376.29 PRESSAVG: 1600000 621.541 55.3876 116.191 55.3876 579.368 -50.9309 135.956 -54.8773 -1269.27 GPRESSAVG: 1600000 627.307 54.3637 119.478 48.727 585.717 -46.8345 131.132 -53.7493 -1273.31 TIMING: 1600000 CPU: 37224.6, 0.0232328/step Wall: 37224.6, 0.0232328/step, 28.3957 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600000 6197.5268 12344.4102 5038.2499 234.1168 -113486.2813 1305.9154 0.7407 0.0000 35272.4211 -53092.9005 309.0350 -88365.3216 -52906.3832 309.2834 -12058.4373 47.8330 455444.7132 -22.7861 -20.0936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600000 WRITING COORDINATES TO DCD FILE AT STEP 1600000 WRITING COORDINATES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART VELOCITIES SMD 1600100 -21.1341 -7.28412 -10.6247 0 -0 0.116871 PRESSURE: 1600100 -11176.7 274.697 38.936 274.697 -11804.2 -204.002 33.1602 -208.878 -13134.2 GPRESSURE: 1600100 1105.66 368.942 115.89 303.637 597.927 -73.6453 33.4309 65.8612 -963.814 PRESSAVG: 1600100 597.159 71.9348 -50.6032 71.9348 528.272 -46.1784 -47.5018 -50.9535 -1188.06 GPRESSAVG: 1600100 597.197 76.7441 -50.2338 74.2937 535.527 -56.644 -41.5014 -47.3741 -1192.07 ENERGY: 1600100 6270.4801 12264.1168 5077.0186 242.7956 -113494.4011 1268.2238 0.3496 0.0000 35227.0817 -53144.3349 308.6378 -88371.4166 -52959.0389 309.2032 -12038.3687 246.5903 454994.0375 -20.8761 -19.7806 SMD 1600200 -21.5734 -7.70249 -10.2674 0 0 -24.7771 PRESSURE: 1600200 -12266.1 -198.177 55.6044 -198.177 -11941.9 -121.017 56.3212 -126.657 -13615.4 GPRESSURE: 1600200 437.22 -128.292 101.181 -121 454.506 -151.43 112.91 158.324 -1362.47 PRESSAVG: 1600200 643.9 61.929 20.3891 61.929 457.386 -46.1422 16.8053 -51.4365 -1079.32 GPRESSAVG: 1600200 641.856 55.8894 18.5056 73.8977 457.966 -38.7516 21.7778 -57.4207 -1077.41 ENERGY: 1600200 6289.5674 12400.3462 5036.1801 257.9418 -113625.9971 1302.4126 0.7210 0.0000 35228.2854 -53110.5426 308.6483 -88338.8280 -52926.4713 309.1848 -12607.7862 -156.9162 455136.4689 7.3227 7.4709 LDB: ============= START OF LOAD BALANCING ============== 37273.7 LDB: ============== END OF LOAD BALANCING =============== 37273.7 SMD 1600300 -21.5837 -7.25064 -9.82867 0 0 -55.3279 PRESSURE: 1600300 -12111.1 -201.685 -57.9461 -201.685 -11733 40.7536 -58.6295 42.9362 -13752.6 GPRESSURE: 1600300 405.121 4.37277 48.5851 -172.659 566.884 33.933 41.0391 -77.8408 -1606.62 PRESSAVG: 1600300 586.079 100.442 67.175 100.442 616.693 -71.0075 69.8252 -70.7276 -1225 GPRESSAVG: 1600300 582 97.9625 64.675 77.7024 607.092 -71.8807 60.384 -79.5621 -1220.33 ENERGY: 1600300 6337.5907 12253.0115 5115.4551 250.5133 -113443.8220 1210.3140 0.1139 0.0000 35131.9497 -53144.8739 307.8043 -88276.8236 -52965.6955 308.8386 -12532.2508 -211.5366 455066.6654 -7.4102 -10.4134 LDB: ============= START OF LOAD BALANCING ============== 37276 LDB: TIME 37276 LOAD: AVG 1.54634 MAX 1.59426 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26128 LDB: TIME 37276 LOAD: AVG 1.54634 MAX 1.59426 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26128 LDB: ============== END OF LOAD BALANCING =============== 37276 SMD 1600400 -21.9593 -7.66815 -10.1993 0 0 -29.6452 PRESSURE: 1600400 -11781 -36.9273 288.476 -36.9273 -11780.6 376.375 277.695 369.039 -13381.8 GPRESSURE: 1600400 767.927 -3.51999 144.292 121.561 579.984 404.695 472.735 138.85 -1141.78 PRESSAVG: 1600400 679.426 134.439 -15.5731 134.439 487.301 -32.3812 -23.8401 -35.2647 -1062.83 GPRESSAVG: 1600400 682.819 143.88 -16.6112 142.614 485.07 -25.8749 -12.3181 -34.8027 -1067.33 ENERGY: 1600400 6294.7207 12303.6415 5047.9576 263.0978 -113687.3837 1362.3466 1.0621 0.0000 35186.0906 -53228.4667 308.2786 -88414.5573 -53036.4549 308.9277 -12314.5001 68.7097 454329.5077 34.6328 33.5190 SMD 1600500 -22.1118 -7.90666 -10.349 0 0 -19.3127 PRESSURE: 1600500 -11802.9 208.418 106.443 208.418 -12471.4 78.3386 98.7288 72.6705 -13200.9 GPRESSURE: 1600500 487.453 392.13 171.63 187.466 -207.499 -10.0234 10.078 -81.3829 -1131.91 PRESSAVG: 1600500 675.997 95.5143 139.601 95.5143 424.473 -32.677 124.721 -37.0681 -1089.24 GPRESSAVG: 1600500 675.901 93.2001 139.532 89.5566 423.432 -36.6055 120.446 -29.2339 -1092.64 ENERGY: 1600500 6406.9008 12173.0396 5009.9092 232.7047 -113344.5718 1217.9480 0.4201 0.0000 34991.8994 -53311.7500 306.5773 -88303.6493 -53131.1765 307.8945 -12491.7360 -283.9852 455767.0521 3.7427 2.2318 SMD 1600600 -21.7628 -7.94726 -10.1868 0 0 -30.6575 PRESSURE: 1600600 -11403.5 320.69 -52.5437 320.69 -11422.9 -149.858 -65.3933 -154.695 -12863.2 GPRESSURE: 1600600 810.619 182.505 115.561 189.962 679.356 -85.0384 24.7558 -9.40071 -854.518 PRESSAVG: 1600600 703.167 49.4646 56.6334 49.4646 276.401 9.29344 46.0299 1.6185 -1011.43 GPRESSAVG: 1600600 696.749 42.8613 44.9892 49.2727 281.983 7.41791 46.5238 -4.97154 -1012.68 ENERGY: 1600600 6364.9656 12178.3101 5042.9148 244.5932 -113837.0587 1463.2537 1.1840 0.0000 35080.5217 -53461.3156 307.3537 -88541.8373 -53277.2527 306.9868 -11896.5419 211.8193 455104.9204 -10.6197 -11.3154 SMD 1600700 -21.4485 -7.97676 -9.98662 0 0 -44.6322 PRESSURE: 1600700 -11568.9 199.089 77.4467 199.089 -12051 49.4711 50.2655 42.2922 -13097.8 GPRESSURE: 1600700 412.032 77.774 7.92718 227.881 147.476 114.438 2.00882 -172.141 -1145.96 PRESSAVG: 1600700 613.76 120.776 7.14636 120.776 458.251 -7.39242 -16 -13.8533 -1086.95 GPRESSAVG: 1600700 609.318 120.093 19.1472 119.529 462.753 -10.4308 -23.1415 -13.5278 -1084.74 ENERGY: 1600700 6394.6327 12179.8310 5015.8650 238.4532 -113393.8876 1113.5735 2.1513 0.0000 34945.2460 -53504.1350 306.1685 -88449.3810 -53320.6816 306.8933 -12239.2695 -195.4837 456217.9559 -4.9784 -4.2220 SMD 1600800 -21.9886 -8.21901 -10.0936 0 0 -37.2694 PRESSURE: 1600800 -11386.7 141.17 368.919 141.17 -12099.9 290.568 350.188 284.929 -13238.6 GPRESSURE: 1600800 537.982 78.6456 232.712 264.421 7.78916 200.619 223.415 109.976 -1438.04 PRESSAVG: 1600800 665.695 105.367 72.192 105.367 419.044 57.6884 48.0151 51.3936 -1109.4 GPRESSAVG: 1600800 675.608 113.566 66.9268 118.695 416.199 57.1069 62.5278 46.0875 -1101.83 ENERGY: 1600800 6454.8849 12331.0577 5029.2112 264.0642 -113573.6388 1108.9702 1.2889 0.0000 34816.7921 -53567.3694 305.0431 -88384.1616 -53382.7567 307.1121 -12241.7381 -297.4246 455284.1588 -8.2214 -3.3421 SMD 1600900 -21.9338 -7.66365 -10.6341 0 -0 0.213867 PRESSURE: 1600900 -11647.8 192.353 176.935 192.353 -11942 139.908 159.599 139.614 -13139.2 GPRESSURE: 1600900 919.085 150.118 195.748 197.843 524.864 -17.0487 169.501 4.01427 -1003.23 PRESSAVG: 1600900 702.152 109.308 138.513 109.308 530.018 10.8094 123.246 6.22366 -1128.42 GPRESSAVG: 1600900 712.435 115.623 134.457 92.0887 534.923 5.19989 118.513 17.1017 -1131.28 ENERGY: 1600900 6360.0319 12270.5063 5067.7841 244.8632 -113928.3922 1328.2367 1.6951 0.0000 35150.4481 -53504.8267 307.9664 -88655.2749 -53317.3568 307.2649 -12242.9926 146.9071 454517.0931 34.5843 38.6922 SMD 1601000 -21.8968 -7.33895 -11.2169 0 -0 40.6366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1601000 -12365.8 -37.8149 -258.507 -37.8149 -12005.9 421.833 -273.655 418.801 -14034.1 GPRESSURE: 1601000 202.916 257.77 -60.609 77.7401 248.093 85.9263 54.8038 293.584 -1560.02 PRESSAVG: 1601000 828.349 104.38 -6.61628 104.38 461.003 -26.3302 -23.8177 -27.0723 -1216.81 GPRESSAVG: 1601000 823.452 95.0982 2.20639 112.495 447.617 -22.1805 -23.69 -27.5712 -1211.93 TIMING: 1601000 CPU: 37247.8, 0.023178/step Wall: 37247.8, 0.023178/step, 28.3222 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1601000 6432.4887 12126.5279 5071.5494 245.6944 -113637.9250 1202.1182 1.1057 0.0000 34986.0221 -53572.4186 306.5258 -88558.4407 -53387.6333 307.2060 -12801.9429 -369.6693 456469.1240 24.1798 19.7132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1601000 WRITING COORDINATES TO DCD FILE AT STEP 1601000 WRITING COORDINATES TO RESTART FILE AT STEP 1601000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1601000 FINISHED WRITING RESTART VELOCITIES SMD 1601100 -22.0003 -7.7064 -10.8336 0 -0 13.9371 PRESSURE: 1601100 -11358.3 -141.992 77.6973 -141.992 -11570.7 30.4924 67.551 32.9643 -12814.9 GPRESSURE: 1601100 997.451 1.50582 139.313 76.1109 698.376 -224.813 181.183 -114.169 -592.648 PRESSAVG: 1601100 704.551 50.4488 73.4988 50.4488 287.938 -50.5311 58.5157 -53.248 -1067.75 GPRESSAVG: 1601100 696.278 57.5029 72.0834 62.6489 293.192 -51.4641 56.6459 -47.6849 -1081.3 ENERGY: 1601100 6395.1935 12242.6126 5008.0742 243.5737 -113716.4322 1486.2071 0.3874 0.0000 34849.1197 -53491.2639 305.3263 -88340.3836 -53317.5495 307.1738 -11914.6414 367.7264 455515.5827 -25.0855 -30.6106 SMD 1601200 -22.1611 -7.8531 -10.4186 0 0 -14.9655 PRESSURE: 1601200 -11848.2 144.333 228.395 144.333 -11852.8 324.06 230.09 327.468 -13879.6 GPRESSURE: 1601200 388.916 324.119 157.051 166.305 34.2813 203.125 25.1965 150.918 -1490.36 PRESSAVG: 1601200 704.634 61.6467 3.5517 61.6467 492.603 81.5121 0.726217 84.2375 -1118.56 GPRESSAVG: 1601200 705.83 49.8969 -3.4494 50.0721 487.174 77.5068 -2.80169 74.3854 -1117.67 ENERGY: 1601200 6402.8712 12027.8150 5073.0538 248.9684 -113330.9011 1149.0483 0.4241 0.0000 35079.2862 -53349.4340 307.3429 -88428.7202 -53161.5583 307.2721 -12526.8561 -355.7196 456206.0936 26.2246 25.1112 SMD 1601300 -22.7081 -7.93782 -10.2454 0 0 -27.0677 PRESSURE: 1601300 -12137 -35.0881 232.818 -35.0881 -11766.6 176.318 231.37 171.698 -13158.5 GPRESSURE: 1601300 43.8885 110.401 -11.5607 -35.9085 164.532 147.847 114.173 158.556 -842.2 PRESSAVG: 1601300 616.896 62.0389 195.325 62.0389 444.579 43.5349 194.712 46.778 -1058.9 GPRESSAVG: 1601300 620.265 72.0458 193.002 54.6599 451.999 62.1847 188.596 47.0684 -1056.43 ENERGY: 1601300 6353.3269 12210.8920 5016.3173 237.2127 -113637.9900 1246.4150 0.3811 0.0000 35270.6441 -53302.8009 309.0194 -88573.4450 -53107.9714 307.6180 -12354.0544 -211.2599 455000.0499 0.8572 5.2775 SMD 1601400 -21.6032 -7.0376 -10.7763 0 -0 9.7473 PRESSURE: 1601400 -11762.1 1.02387 -39.2272 1.02387 -11630.5 115.005 -47.5042 101.854 -13323.6 GPRESSURE: 1601400 523.491 -105.265 -6.40545 130.911 597.682 -3.17049 3.27312 66.063 -885.663 PRESSAVG: 1601400 569.606 34.3343 153.781 34.3343 453.58 23.3322 148.009 14.0154 -939.992 GPRESSAVG: 1601400 568.545 28.2472 153.933 32.6643 454.518 7.18013 160.22 16.2805 -936.353 ENERGY: 1601400 6361.4800 12230.1135 5029.9783 236.1932 -113642.4087 1299.0588 1.3618 0.0000 35136.5996 -53347.6236 307.8450 -88484.2231 -53160.5881 307.8764 -12238.7209 78.5033 454818.6003 27.7312 28.9034 SMD 1601500 -21.3872 -7.44095 -11.0942 0 -0 31.7689 PRESSURE: 1601500 -11847.6 233.004 68.3122 233.004 -12113.2 388.175 54.5599 379.622 -13705 GPRESSURE: 1601500 516.315 185.873 40.8028 250.261 508.692 188.825 -115.71 108.291 -1412.03 PRESSAVG: 1601500 597.139 39.5217 103.184 39.5217 421.915 59.4056 88.3212 47.8375 -1002.57 GPRESSAVG: 1601500 595.422 45.4114 108.841 47.1334 424.618 62.7152 73.5734 48.8527 -1009.7 ENERGY: 1601500 6350.5942 12238.0910 5150.6772 241.3239 -113611.4564 1271.5637 2.6029 0.0000 35026.8781 -53329.7255 306.8837 -88356.6036 -53146.4719 307.6283 -12555.2803 -129.0083 454868.9817 5.4954 3.4481 SMD 1601600 -21.5794 -7.89414 -10.4832 0 0 -10.7583 PRESSURE: 1601600 -11483.7 192.702 10.1678 192.702 -12502.1 404.825 -3.0018 398.344 -13720.8 GPRESSURE: 1601600 472.211 91.4531 191.831 120.31 -45.0783 190.102 96.2119 171.747 -1595.12 PRESSAVG: 1601600 591.598 50.3299 16.4938 50.3299 503.528 33.7431 2.68745 24.7499 -1110.57 GPRESSAVG: 1601600 587.043 48.3671 22.9709 45.3254 502.987 41.6543 -3.59437 32.6716 -1103.42 ENERGY: 1601600 6348.1995 12307.5962 5042.9900 246.8690 -113283.6711 1172.5278 0.9854 0.0000 34913.2472 -53251.2560 305.8882 -88164.5031 -53059.7932 307.2923 -12568.8302 -389.3281 455704.8824 -5.1480 -4.4627 SMD 1601700 -21.3812 -7.9588 -9.97166 0 0 -46.3664 PRESSURE: 1601700 -11254.5 220.986 -48.257 220.986 -11692.3 201.427 -64.3167 186.456 -13215.6 GPRESSURE: 1601700 867.671 90.7821 97.9777 16.0567 495.638 -10.0849 99.6808 -93.0309 -1026.37 PRESSAVG: 1601700 739.879 13.186 124.715 13.186 492.904 12.8415 107.518 2.76515 -1232.93 GPRESSAVG: 1601700 740.805 7.06523 118.499 16.2839 484.987 2.59696 120.056 -7.66733 -1234.45 ENERGY: 1601700 6441.4799 12193.2599 5006.5568 257.5809 -113583.0030 1331.9034 1.3922 0.0000 35049.9726 -53300.8573 307.0861 -88350.8299 -53114.6863 307.6421 -12054.1713 112.3128 455700.6625 -0.0500 -2.8850 SMD 1601800 -20.8432 -7.85048 -9.7938 0 0 -58.7934 PRESSURE: 1601800 -11108.6 -216.99 21.8891 -216.99 -11404.5 -189.511 21.4931 -202.735 -13886 GPRESSURE: 1601800 720.029 -201.703 38.2531 -290.578 562.654 -136.457 -59.327 21.7557 -1334.88 PRESSAVG: 1601800 752.996 8.79262 68.062 8.79262 410.731 34.9765 59.1619 21.2998 -1177.8 GPRESSAVG: 1601800 751.318 10.7653 73.4349 20.6342 413.748 37.6 51.6951 26.5074 -1172.01 ENERGY: 1601800 6426.8682 12259.4809 5000.6773 260.3904 -113269.8951 1128.1383 1.1505 0.0000 34911.8514 -53281.3381 305.8759 -88193.1896 -53103.6694 307.3575 -12133.0409 -17.3986 456694.8757 -4.6901 -2.3144 SMD 1601900 -20.8613 -8.06966 -10.0508 0 0 -41.0032 PRESSURE: 1601900 -11281.5 500.968 285.901 500.968 -11470.8 -215.444 284.357 -215.194 -13539.4 GPRESSURE: 1601900 747.213 173.693 95.2778 468.265 504.729 -202.433 189.473 -66.7187 -1339.77 PRESSAVG: 1601900 720.88 37.3206 175.497 37.3206 571.567 -56.5064 175.526 -63.3566 -1294.62 GPRESSAVG: 1601900 718.842 38.4855 164.816 25.3912 579.926 -57.2202 187.564 -60.9598 -1295.23 ENERGY: 1601900 6457.5075 12212.3389 5047.0980 260.5171 -113450.9159 1274.4460 1.4233 0.0000 35017.7264 -53179.8588 306.8035 -88197.5852 -52999.1714 307.5282 -12097.2320 -29.2761 456085.3206 -0.7243 1.1791 SMD 1602000 -21.8089 -7.44709 -10.1711 0 0 -32.7143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1602000 -11836.9 28.9218 177.973 28.9218 -11465.3 -289.617 183.804 -284.843 -13236 GPRESSURE: 1602000 626.807 -8.81073 -185.211 247.865 619.301 -90.6759 93.0321 -1.17514 -1122.13 PRESSAVG: 1602000 637.1 -5.58353 82.6211 -5.58353 425.126 -48.0834 85.6424 -45.658 -1155.09 GPRESSAVG: 1602000 647.991 -9.96572 75.1443 -7.61462 423.886 -27.5539 82.3673 -58.7464 -1157.5 TIMING: 1602000 CPU: 37271.3, 0.023445/step Wall: 37271.3, 0.023445/step, 28.642 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1602000 6427.8031 12394.1718 5028.9218 253.9107 -113444.9374 1357.9424 2.4687 0.0000 34802.9464 -53176.7726 304.9218 -87979.7190 -52989.3961 307.7422 -12179.3714 41.3271 456039.4462 -30.9559 -28.5416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1602000 WRITING COORDINATES TO DCD FILE AT STEP 1602000 WRITING COORDINATES TO RESTART FILE AT STEP 1602000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1602000 FINISHED WRITING RESTART VELOCITIES SMD 1602100 -21.86 -7.04204 -10.6648 0 -0 1.51225 PRESSURE: 1602100 -12003.6 1.73642 439.692 1.73642 -11847.8 -394.36 440.886 -398.496 -13575 GPRESSURE: 1602100 606.12 -20.0976 255.239 -40.8633 543.105 -231.428 496.356 -248.317 -1223.52 PRESSAVG: 1602100 673.498 54.6478 113.157 54.6478 494.458 -14.6245 116.131 -13.4 -1100.85 GPRESSAVG: 1602100 676.056 56.5056 121.139 63.4375 492.317 -36.351 122.318 -2.27442 -1100.7 ENERGY: 1602100 6272.3758 12290.1373 4995.3671 254.3166 -113678.5855 1274.8314 1.5240 0.0000 35389.2644 -53200.7689 310.0587 -88590.0333 -53012.3919 308.0331 -12475.4624 -24.7638 455496.7979 22.3677 22.5580 SMD 1602200 -21.9924 -7.46566 -10.4542 0 0 -13.1859 PRESSURE: 1602200 -11387 -317.278 10.0574 -317.278 -11698.5 -63.7829 18.2178 -66.9992 -13130.3 GPRESSURE: 1602200 837.518 -212.004 -72.4987 -166.614 485.655 -62.7873 17.2152 -80.5136 -1015.01 PRESSAVG: 1602200 787.787 -41.3023 27.3035 -41.3023 353.142 -39.3547 32.5619 -42.0207 -1096.68 GPRESSAVG: 1602200 778.074 -37.0334 44.8695 -29.175 350.824 -33.9884 25.7986 -55.0519 -1100.28 ENERGY: 1602200 6400.9955 12372.0331 5040.6807 259.3406 -113659.6730 1559.8583 1.0942 0.0000 34905.3274 -53120.3432 305.8188 -88025.6705 -52949.7786 308.8509 -12071.9268 102.7219 455450.6432 14.7504 9.5407 SMD 1602300 -21.8486 -7.81819 -10.6224 0 0 -1.56966 PRESSURE: 1602300 -11742.9 -199.951 86.2635 -199.951 -11845.3 132.774 88.3536 126.551 -13342.8 GPRESSURE: 1602300 740.348 -67.5699 128.231 -119.11 16.6077 259.616 73.0989 100.72 -1282.37 PRESSAVG: 1602300 773.295 -117.437 99.342 -117.437 325.698 -60.0659 102.237 -65.4631 -1121.32 GPRESSAVG: 1602300 776.036 -118.453 81.5304 -145.554 333.537 -65.4847 112.035 -47.1811 -1125.27 ENERGY: 1602300 6348.8189 12359.8008 5065.7379 254.2118 -113481.5557 1207.8538 0.8245 0.0000 35082.5775 -53161.7305 307.3717 -88244.3080 -52981.3637 308.6319 -12310.3022 -175.1380 455945.8257 -7.4420 -5.2326 SMD 1602400 -21.6213 -7.72029 -10.7397 0 -0 6.51164 PRESSURE: 1602400 -11757.9 -84.3141 157.923 -84.3141 -11813.2 91.6008 161.676 78.6035 -13638.6 GPRESSURE: 1602400 550.067 110.706 170.706 69.1904 298.544 28.7795 216.645 49.1654 -1245.76 PRESSAVG: 1602400 764.75 -88.3577 91.6925 -88.3577 391.294 -60.4881 95.7979 -68.3457 -1068.29 GPRESSAVG: 1602400 759.119 -97.5406 92.7325 -78.3279 394.164 -63.4778 88.744 -71.228 -1065.25 ENERGY: 1602400 6358.2959 12115.1548 5042.6237 257.3352 -113563.0910 1233.3674 0.5695 0.0000 35375.7357 -53180.0089 309.9402 -88555.7446 -52990.3192 308.9627 -12403.2555 -132.3822 454750.2084 29.2516 29.3438 SMD 1602500 -21.0215 -8.02986 -10.7565 0 -0 7.60513 PRESSURE: 1602500 -11566 -161.767 -87.8739 -161.767 -11806 -66.5623 -92.2439 -79.2288 -13629.7 GPRESSURE: 1602500 680.34 -43.9067 11.7213 49.1697 260.185 4.19778 111.989 -88.4532 -1227.44 PRESSAVG: 1602500 757.279 -25.6456 156.027 -25.6456 383.754 -89.0027 152.874 -102.188 -1100.28 GPRESSAVG: 1602500 756.591 -22.9744 166.684 -28.2782 369.307 -86.1677 147.156 -93.7418 -1091.54 ENERGY: 1602500 6442.1831 12236.0552 5077.9181 263.5983 -113368.7004 1054.3119 1.0039 0.0000 35103.2896 -53190.3402 307.5532 -88293.6298 -53006.9537 309.0133 -12333.9111 -95.6388 455198.2541 13.5835 11.4540 SMD 1602600 -21.1206 -8.04427 -10.8871 0 -0 16.6123 PRESSURE: 1602600 -11262.8 7.61606 -212.4 7.61606 -11965 1.28459 -206.366 -20.6487 -13602.8 GPRESSURE: 1602600 658.173 24.284 -211.74 164.163 137.388 -7.30762 64.4952 -113.852 -1535.66 PRESSAVG: 1602600 695.205 -166.164 19.4115 -166.164 397.485 83.9448 19.9886 65.1603 -1031.46 GPRESSAVG: 1602600 698.85 -165.415 12.4723 -164.664 399.889 85.9026 29.8184 58.2535 -1038.93 ENERGY: 1602600 6349.2396 12335.3540 5052.0714 246.6623 -113360.3126 1001.3261 1.1758 0.0000 35119.9840 -53254.4993 307.6995 -88374.4833 -53065.9769 308.3934 -12276.8596 -246.7001 454784.9558 20.4105 19.9354 SMD 1602700 -21.6729 -7.49467 -10.8058 0 -0 10.8971 PRESSURE: 1602700 -11369.7 59.6542 106.675 59.6542 -11396.5 259.625 118.496 245.671 -13363.2 GPRESSURE: 1602700 825.552 -30.2422 16.3412 -19.299 618.941 252.694 72.629 192.952 -983.443 PRESSAVG: 1602700 796.866 -18.0394 68.424 -18.0394 393.087 74.2972 72.9714 57.7636 -1118.58 GPRESSAVG: 1602700 800.551 -24.5057 71.5746 -21.7887 399.318 81.5525 67.4334 46.7624 -1119.91 ENERGY: 1602700 6352.0695 12412.5959 5024.9625 239.6981 -113530.6284 1057.5119 1.3351 0.0000 35089.3557 -53353.0998 307.4311 -88442.4554 -53176.8460 308.4505 -12043.1266 153.6833 454328.3213 23.7893 26.6544 SMD 1602800 -21.2367 -7.6877 -10.4455 0 0 -14.2072 PRESSURE: 1602800 -11500 255.389 -32.7475 255.389 -11732 149.393 -14.8216 157.218 -13091.8 GPRESSURE: 1602800 986.485 303.618 45.0081 -18.5881 564.684 149.675 29.7397 6.84112 -770.323 PRESSAVG: 1602800 799.675 -22.6893 109.057 -22.6893 396.74 116.469 125.909 112.864 -1215.16 GPRESSAVG: 1602800 797.49 -15.9258 99.0382 -11.8277 399.608 109.415 131.19 113.562 -1206.51 ENERGY: 1602800 6446.0917 12214.3357 5094.5159 263.6004 -113917.0147 1504.3268 1.1972 0.0000 34968.4805 -53424.4665 306.3721 -88392.9470 -53245.1668 308.0459 -12107.9403 260.2820 454004.4655 -6.2479 -3.1369 SMD 1602900 -21.5567 -7.56373 -10.3435 0 0 -21.368 PRESSURE: 1602900 -11197.2 -199.689 -77.6092 -199.689 -12101.8 383.948 -72.8802 386.363 -13766.5 GPRESSURE: 1602900 798.166 4.91894 73.25 21.3722 125.127 223.991 194.25 -41.8971 -1560.42 PRESSAVG: 1602900 877.924 22.3884 26.8229 22.3884 320.407 135.699 37.4415 139.871 -1178.86 GPRESSAVG: 1602900 873.568 23.574 34.6037 9.85698 316.889 130.045 32.7306 146.957 -1178.2 ENERGY: 1602900 6360.6277 12207.1472 4994.2846 259.3415 -113795.6045 1246.2070 0.4121 0.0000 35204.6530 -53522.9313 308.4413 -88727.5844 -53329.7117 308.5134 -12355.2024 -212.3772 454318.3977 6.4909 4.0847 SMD 1603000 -21.8492 -7.35091 -10.595 0 0 -3.96302 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1603000 -10690.2 99.0359 -122.206 99.0359 -11724.3 309.905 -121.921 314.545 -12773.8 GPRESSURE: 1603000 1299.92 65.5892 -207.536 61.5511 638.351 122.524 -134.098 118.046 -574.708 PRESSAVG: 1603000 753.086 32.285 113.83 32.285 436.009 156.966 117.386 158.458 -1145.62 GPRESSAVG: 1603000 748.261 19.9561 110.766 33.3638 431.94 168.744 126.014 154.163 -1151.06 TIMING: 1603000 CPU: 37294.6, 0.0233644/step Wall: 37294.6, 0.0233644/step, 28.537 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1603000 6295.6717 12129.8861 5028.5272 248.6467 -113663.3368 1277.1961 0.8572 0.0000 35180.8911 -53501.6608 308.2331 -88682.5519 -53308.4349 308.0008 -11729.4152 454.5216 454225.4517 14.4930 9.7150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1603000 WRITING COORDINATES TO DCD FILE AT STEP 1603000 WRITING COORDINATES TO RESTART FILE AT STEP 1603000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1603000 FINISHED WRITING RESTART VELOCITIES SMD 1603100 -21.8741 -7.08153 -10.8577 0 -0 14.2246 PRESSURE: 1603100 -11189.7 179.909 190.564 179.909 -12168.3 -136.614 197.3 -138.1 -13616.1 GPRESSURE: 1603100 730.875 248.942 145.593 91.6186 135.136 -138.071 -33.1478 -185.381 -1255.55 PRESSAVG: 1603100 779.538 1.25996 172.383 1.25996 375.623 131.101 171.449 133.269 -1120.63 GPRESSAVG: 1603100 778.271 12.3035 172.368 -0.797353 380.411 136.839 155.786 133.6 -1115.44 ENERGY: 1603100 6425.5635 12199.0506 4996.9433 254.8088 -113796.0152 1300.0220 0.6661 0.0000 35184.4501 -53434.5107 308.2643 -88618.9608 -53255.5904 308.3729 -12324.6999 -129.8450 453905.9571 11.5106 14.4156 SMD 1603200 -22.0722 -6.90248 -10.8669 0 -0 14.7888 PRESSURE: 1603200 -10928.4 -203.599 260.604 -203.599 -11299.7 52.5087 268.862 54.7906 -13190.4 GPRESSURE: 1603200 910.351 -200.135 252.327 44.5826 532.34 29.0319 133.422 -13.8505 -1150.33 PRESSAVG: 1603200 766.253 34.3507 157.106 34.3507 325.392 90.6004 161.524 90.0333 -1152.32 GPRESSAVG: 1603200 770.248 33.7856 150.13 46.5313 325.088 84.4121 167.331 89.0532 -1152.24 ENERGY: 1603200 6238.8025 12326.1829 5092.1336 245.6358 -113510.3183 1074.9233 0.7593 0.0000 35050.7430 -53481.1380 307.0928 -88531.8809 -53297.3927 307.5794 -11806.1620 97.4542 454828.1327 -20.2238 -18.9677 SMD 1603300 -21.7488 -6.73654 -11.1161 0 -0 32.0383 PRESSURE: 1603300 -10827 413.263 212.915 413.263 -11598.6 57.4579 211.206 60.1792 -13042.9 GPRESSURE: 1603300 1009.57 172.629 21.5759 364.825 557.633 -24.0937 111.808 68.2109 -1043.24 PRESSAVG: 1603300 763.903 132.1 -57.1117 132.1 364.286 83.8423 -52.6166 90.0332 -1163.74 GPRESSAVG: 1603300 770.646 118.873 -46.5774 128.902 361.163 79.2769 -53.3187 91.6916 -1164.18 ENERGY: 1603300 6326.8442 12179.4072 5049.6278 243.6259 -113798.9510 1419.5870 1.3313 0.0000 35097.4560 -53481.0716 307.5021 -88578.5276 -53293.7879 307.3427 -11822.8565 174.6561 454825.2550 -11.8501 -10.7896 SMD 1603400 -21.1243 -6.95038 -10.6655 0 -0 0.658175 PRESSURE: 1603400 -10861.7 189.866 -5.15522 189.866 -11774.9 -216.688 -7.18031 -217.315 -13495.4 GPRESSURE: 1603400 1051.34 152.137 -22.5078 220.35 516.085 -168.45 1.67923 -166.156 -1315.08 PRESSAVG: 1603400 845.081 77.6968 35.9679 77.6968 441.298 20.9018 33.1607 20.4352 -1367.7 GPRESSAVG: 1603400 851.76 82.6613 27.7948 81.3901 444.218 16.6907 40.65 21.962 -1364.29 ENERGY: 1603400 6325.7002 12303.7846 5014.7059 248.5037 -113734.2814 1232.3383 1.3243 0.0000 35101.2193 -53506.7052 307.5351 -88607.9245 -53319.8537 307.3962 -12044.0220 84.1146 454519.8716 -27.1067 -22.7716 SMD 1603500 -20.8897 -7.5392 -10.5756 0 0 -5.6535 PRESSURE: 1603500 -11789.2 -1.06258 -89.3513 -1.06258 -12098.3 70.9915 -97.535 67.5188 -13756.1 GPRESSURE: 1603500 386.196 208.018 -0.865898 243.281 87.3574 38.8655 22.8705 -31.3411 -1627.12 PRESSAVG: 1603500 796.263 76.6302 9.19753 76.6302 390.499 -8.22948 2.94843 -12.2375 -1153.59 GPRESSAVG: 1603500 794.558 86.5863 15.656 72.3535 389.976 0.208275 -0.575514 -17.292 -1148.63 ENERGY: 1603500 6390.8925 12144.7684 5068.1025 245.5527 -113474.0941 1004.9143 1.1553 0.0000 35159.0140 -53459.6944 308.0414 -88618.7084 -53273.9274 308.1152 -12547.8473 -384.5212 455646.8378 11.0583 11.9663 SMD 1603600 -21.4786 -7.15174 -10.9242 0 -0 18.4962 PRESSURE: 1603600 -11715 -57.2504 175.233 -57.2504 -12169.6 -280.417 155.574 -286.38 -13807.9 GPRESSURE: 1603600 823.169 54.8772 -1.74867 -0.168442 443.929 -250.108 121.205 -371.532 -1384.19 PRESSAVG: 1603600 766.287 -6.77813 24.3924 -6.77813 379.186 -51.0532 11.5904 -57.2849 -1107.09 GPRESSAVG: 1603600 765.891 -4.90403 19.5182 -12.9184 382.876 -56.771 13.3641 -54.2292 -1122.12 ENERGY: 1603600 6504.3970 12258.4152 5016.2318 237.2287 -114100.2062 1464.1029 1.4073 0.0000 35201.9770 -53416.4463 308.4178 -88618.4233 -53234.6215 308.3115 -12564.1591 -39.0299 454348.9165 12.7956 8.8822 SMD 1603700 -21.8356 -6.8414 -11.5138 0 -0 59.3885 PRESSURE: 1603700 -11794.3 -16.9722 38.1137 -16.9722 -12346.1 -126.098 21.6763 -140.785 -12904.8 GPRESSURE: 1603700 603.892 59.7708 91.0944 -84.0599 552.209 -135.638 120.122 -51.6932 -602.981 PRESSAVG: 1603700 731.634 32.1942 163.887 32.1942 403.974 113.175 146.873 103.975 -1122.29 GPRESSAVG: 1603700 731.139 27.7697 168.199 22.585 409.594 114.127 148.635 98.882 -1122.85 ENERGY: 1603700 6335.2862 12241.2422 5043.4556 239.3275 -113898.5510 1347.0218 2.2539 0.0000 35240.3623 -53449.6013 308.7541 -88689.9636 -53262.2387 308.8573 -12348.4126 184.3734 454423.7683 4.4391 5.9612 SMD 1603800 -21.6737 -6.90425 -11.1611 0 -0 34.8134 PRESSURE: 1603800 -11114 179.823 -215.622 179.823 -11953.2 360.539 -212.29 344.55 -13289.3 GPRESSURE: 1603800 1204.63 -17.542 -309.407 177.819 588.446 167.65 -146.7 75.5722 -979.588 PRESSAVG: 1603800 735.707 130.315 159.592 130.315 429.3 -15.7034 154.718 -30.3281 -1161.78 GPRESSAVG: 1603800 734.727 118.794 162.112 147.064 418.436 -13.2263 158.869 -25.1836 -1158.51 ENERGY: 1603800 6397.9044 12266.1232 5053.4903 236.9671 -113811.4048 1425.3969 3.2596 0.0000 34952.7546 -53475.5086 306.2343 -88428.2632 -53290.2555 308.3672 -12118.8287 271.1615 454481.4326 1.0754 -1.7819 SMD 1603900 -21.196 -6.99376 -10.8057 0 -0 10.052 PRESSURE: 1603900 -11991.8 -70.1325 414.293 -70.1325 -12285.9 215.506 422.178 201.361 -13760.6 GPRESSURE: 1603900 408.192 -114.255 212.489 -140.015 24.357 129.815 302.351 51.347 -1807.13 PRESSAVG: 1603900 716.815 -20.5299 88.9064 -20.5299 457.839 -4.88224 93.8474 -22.5874 -1164.78 GPRESSAVG: 1603900 717.793 -3.84904 87.2557 -16.4693 453.37 -9.85879 93.1157 -16.6078 -1162.55 ENERGY: 1603900 6481.7932 12111.5116 5113.7152 247.8864 -113738.4640 1171.1811 3.0520 0.0000 35204.5543 -53404.7703 308.4404 -88609.3245 -53219.0468 307.8740 -12679.4502 -458.1925 454799.3200 3.2925 2.8717 SMD 1604000 -20.9869 -7.29029 -10.6511 0 0 -0.760197 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1604000 -11553 138.389 26.8706 138.389 -11690.2 56.6641 28.5487 34.4739 -13077.3 GPRESSURE: 1604000 557.267 -53.0013 62.3279 -46.2228 367.626 -37.8124 -66.6926 141.03 -1303.16 PRESSAVG: 1604000 607.94 -46.4931 -12.6421 -46.4931 453.567 31.8495 -11.6351 11.5973 -1047 GPRESSAVG: 1604000 603.32 -59.7421 -14.6333 -43.0687 459.614 33.8203 -18.0502 -0.598999 -1046.18 TIMING: 1604000 CPU: 37317.9, 0.0232503/step Wall: 37317.9, 0.0232503/step, 28.3913 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1604000 6422.8759 12323.4623 5050.2688 243.1375 -113665.5359 1122.9466 1.9030 0.0000 35135.9182 -53365.0236 307.8391 -88500.9418 -53178.1388 308.9031 -12106.8519 -126.0904 454613.4727 4.8344 5.5853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1604000 WRITING COORDINATES TO DCD FILE AT STEP 1604000 WRITING COORDINATES TO RESTART FILE AT STEP 1604000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1604000 FINISHED WRITING RESTART VELOCITIES SMD 1604100 -21.2478 -7.27899 -10.4531 0 0 -14.5866 PRESSURE: 1604100 -12211.4 104.425 -19.6507 104.425 -12466.3 26.1026 -12.6311 10.5083 -14409.5 GPRESSURE: 1604100 190.568 57.3971 119.681 8.54014 -78.4135 120.856 29.4294 192.731 -2252.31 PRESSAVG: 1604100 708.533 26.6062 53.3467 26.6062 488.709 51.7441 57.6361 32.0177 -1125.27 GPRESSAVG: 1604100 711.242 33.8542 55.5498 10.6734 490.007 54.7603 45.3002 47.3431 -1116.98 ENERGY: 1604100 6470.1495 12148.4745 5010.9731 248.3427 -113517.5535 967.5905 1.5710 0.0000 35320.0828 -53350.3694 309.4526 -88670.4522 -53156.1324 309.5465 -13029.0343 -713.3837 455610.6459 23.9917 28.0908 SMD 1604200 -21.2447 -7.31619 -10.5557 0 0 -7.52647 PRESSURE: 1604200 -11190.7 382.207 494.011 382.207 -11694.6 321.826 498.981 306.595 -13005.6 GPRESSURE: 1604200 1249.35 261.49 421.58 138.057 842.507 56.9175 303.18 32.8367 -631.317 PRESSAVG: 1604200 699.342 48.0041 145.124 48.0041 400.757 13.1541 150.956 -2.55949 -1143.62 GPRESSAVG: 1604200 700.701 43.1874 149.282 50.306 402.16 14.5391 147.153 -24.3854 -1148.85 ENERGY: 1604200 6452.9274 12262.5922 5089.1810 241.8208 -113681.4262 1293.4520 0.7196 0.0000 35026.1240 -53314.6091 306.8771 -88340.7331 -53131.9037 308.4993 -11963.6654 486.8454 454179.9885 -14.5055 -15.3315 LDB: ============= START OF LOAD BALANCING ============== 37367 LDB: ============== END OF LOAD BALANCING =============== 37367 SMD 1604300 -21.0299 -7.52466 -10.42 0 0 -17.0204 PRESSURE: 1604300 -12239.8 45.7725 465.062 45.7725 -12328.2 -34.2549 473.043 -48.0872 -13956.4 GPRESSURE: 1604300 151.885 73.5104 220.947 -93.0523 -31.3997 88.7819 260.122 97.1657 -1562.71 PRESSAVG: 1604300 747.86 -73.8157 173.615 -73.8157 507.475 -0.16374 180.031 -13.4018 -1177.21 GPRESSAVG: 1604300 753.016 -73.8462 168.801 -67.2313 504.836 -6.23532 201.538 -11.4757 -1179.14 ENERGY: 1604300 6419.4486 12284.9736 5045.7380 232.5623 -113405.4822 962.0856 1.6024 0.0000 35092.6606 -53366.4112 307.4601 -88459.0718 -53179.0451 308.3730 -12841.4791 -480.7409 455104.7287 26.0402 26.2378 LDB: ============= START OF LOAD BALANCING ============== 37369.3 LDB: TIME 37369.3 LOAD: AVG 1.53668 MAX 1.57417 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25311 LDB: TIME 37369.3 LOAD: AVG 1.53668 MAX 1.57417 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25311 LDB: ============== END OF LOAD BALANCING =============== 37369.3 SMD 1604400 -20.9996 -7.45784 -10.4817 0 0 -12.8083 PRESSURE: 1604400 -11010.2 66.689 -56.1555 66.689 -11420.8 -220.029 -56.0137 -240.912 -12929.8 GPRESSURE: 1604400 1122.44 -5.89298 57.2901 65.7568 976.432 -117.076 133.521 -39.004 -476.273 PRESSAVG: 1604400 574.694 41.3986 128.998 41.3986 488.258 4.89048 135.235 -11.2905 -1120.36 GPRESSAVG: 1604400 564.194 47.6106 132.988 41.7431 493.473 13.0537 123.904 -3.86016 -1125.05 ENERGY: 1604400 6421.8263 12228.3998 5087.4137 248.3969 -113889.6248 1544.1626 1.5742 0.0000 35040.5404 -53317.3108 307.0034 -88357.8513 -53128.8913 308.3268 -11786.9302 540.8650 453539.3980 -19.1368 -22.4600 SMD 1604500 -20.7842 -7.28909 -10.7384 0 -0 4.95839 PRESSURE: 1604500 -11365.7 56.0092 54.0333 56.0092 -11110 -62.4475 56.146 -80.3907 -13205.8 GPRESSURE: 1604500 878.579 124.239 202.291 170.571 910.319 -99.4109 178.414 -120.442 -722.015 PRESSAVG: 1604500 701.527 -3.08492 63.5285 -3.08492 484.336 -62.9973 66.2109 -78.5069 -1133.8 GPRESSAVG: 1604500 704.61 -0.626676 70.7422 4.83986 482.018 -60.8218 65.8345 -73.4468 -1135.54 ENERGY: 1604500 6334.4108 12135.0985 5098.4844 265.3731 -113931.7037 1557.1540 1.1677 0.0000 35176.6596 -53363.3556 308.1960 -88540.0152 -53178.4386 309.2072 -11893.8019 355.6277 454690.7295 17.3533 17.0297 SMD 1604600 -21.1334 -7.36774 -10.3639 0 0 -21.1318 PRESSURE: 1604600 -12212.6 -493.038 -134.277 -493.038 -11962.5 -125.693 -132.526 -135.544 -13961.1 GPRESSURE: 1604600 -107.76 -142.82 137.779 -161.697 151.575 -13.1793 -152.037 35.3422 -1771 PRESSAVG: 1604600 564.838 -71.6605 112.41 -71.6605 549.271 -48.2286 115.781 -59.759 -1158.76 GPRESSAVG: 1604600 564.978 -80.5421 113.145 -78.2608 554.202 -54.3362 115.851 -58.5814 -1158.28 ENERGY: 1604600 6419.1640 12239.9398 5071.4423 256.0367 -113631.4864 1276.4076 1.2926 0.0000 35106.8752 -53260.3283 307.5846 -88367.2035 -53080.8528 308.2852 -12712.0587 -575.7277 456440.7438 -14.8822 -13.0330 SMD 1604700 -21.484 -7.54501 -10.0937 0 0 -39.9725 PRESSURE: 1604700 -11106.3 -143.067 147.651 -143.067 -10742.8 -202.472 146.131 -210.196 -12385.5 GPRESSURE: 1604700 1407.41 27.338 375.989 -56.3881 1280.36 63.4133 249.196 11.8569 -451.749 PRESSAVG: 1604700 565.958 2.28991 35.8109 2.28991 619.988 18.8681 38.311 9.23471 -1273.3 GPRESSAVG: 1604700 569.62 3.17593 16.9116 -12.9717 611.906 32.349 37.2008 -3.26716 -1273.02 ENERGY: 1604700 6338.9126 12287.7421 5137.3755 245.3750 -113845.2424 1553.0180 0.6616 0.0000 34972.9354 -53309.2221 306.4111 -88282.1575 -53125.4514 308.1542 -11411.5343 745.3392 454903.6941 -29.1191 -30.4990 SMD 1604800 -21.9929 -7.28142 -10.2678 0 0 -27.942 PRESSURE: 1604800 -11831.5 -267.134 2.55614 -267.134 -11416.7 41.196 -0.577941 31.9088 -13377.3 GPRESSURE: 1604800 743.434 -208.801 90.7261 -194.299 523.466 35.7648 67.22 -82.1651 -1148.99 PRESSAVG: 1604800 567.97 49.5262 -71.8998 49.5262 524.798 24.004 -73.5671 14.5559 -1027.17 GPRESSAVG: 1604800 570.251 56.6129 -65.6416 61.1075 521.285 9.08123 -75.7764 20.7005 -1017.24 ENERGY: 1604800 6269.4858 12250.4181 5038.6343 244.1580 -113529.9930 1224.5929 1.2848 0.0000 35278.5048 -53222.9144 309.0883 -88501.4192 -53036.2556 308.0558 -12208.5187 39.3044 455528.8442 21.8643 24.7643 SMD 1604900 -21.9333 -7.21801 -10.4673 0 0 -14.1552 PRESSURE: 1604900 -12637.5 -43.9659 283.834 -43.9659 -12101.4 -153.076 279.971 -156.83 -13832.2 GPRESSURE: 1604900 -0.527917 -39.7848 223.992 110.119 -4.13055 -16.5019 383.96 -21.6427 -1754.88 PRESSAVG: 1604900 560.299 -40.3095 9.61338 -40.3095 475.426 -23.9247 1.85084 -29.7152 -983.685 GPRESSAVG: 1604900 561.002 -32.1985 10.363 -39.9067 475.104 -24.1667 5.76428 -32.7156 -986.163 ENERGY: 1604900 6442.9218 12337.9762 5056.5530 244.0899 -113471.5961 999.1253 1.3030 0.0000 35101.6560 -53287.9710 307.5389 -88389.6270 -53110.2758 308.5142 -12857.0307 -586.5119 456995.7655 17.3465 16.6477 SMD 1605000 -21.7025 -7.09731 -10.6624 0 0 -0.664245 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1605000 -12066.8 -128.876 131.692 -128.876 -11851 -429.927 119.225 -428.333 -13459.4 GPRESSURE: 1605000 644.188 -34.0681 16.1607 -133.997 848.297 -320.75 52.1704 -318.18 -1149.88 PRESSAVG: 1605000 586.191 22.4999 58.5501 22.4999 591.456 -105.428 48.0408 -107.448 -1137.95 GPRESSAVG: 1605000 576.611 6.5593 56.6117 16.7947 604.888 -92.0282 45.0572 -106.759 -1141.43 TIMING: 1605000 CPU: 37341.2, 0.0233713/step Wall: 37341.2, 0.0233713/step, 28.5324 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1605000 6304.2904 12296.1914 5042.1109 237.2046 -113899.3579 1418.8364 1.5511 0.0000 35394.3416 -53204.8316 310.1032 -88599.1732 -53017.6901 309.0418 -12459.0644 114.2012 455040.8260 13.2321 13.3565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1605000 WRITING COORDINATES TO DCD FILE AT STEP 1605000 WRITING COORDINATES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART VELOCITIES SMD 1605100 -21.5761 -7.35337 -10.9862 0 -0 21.759 PRESSURE: 1605100 -12357.2 56.6961 78.4481 56.6961 -12008.5 121.215 51.2385 119.845 -13596.8 GPRESSURE: 1605100 529.674 -1.03512 -121.217 -9.60097 208.652 158.98 -65.1071 171.491 -1427.9 PRESSAVG: 1605100 507.369 3.86748 -5.22848 3.86748 558.932 9.48371 -21.6068 12.805 -1105.05 GPRESSAVG: 1605100 508.568 -0.954688 -10.5111 16.15 546.322 -0.847726 -16.3887 21.1949 -1115.99 ENERGY: 1605100 6488.0687 12271.6138 5026.3474 233.2877 -113829.8457 1391.8641 2.5553 0.0000 35199.5550 -53216.5538 308.3966 -88416.1087 -53040.2933 309.6250 -12654.1580 -229.8586 454560.2238 -12.9173 -20.3666 SMD 1605200 -21.8658 -7.2939 -10.7487 0 -0 5.19198 PRESSURE: 1605200 -11510.8 -260.603 114.487 -260.603 -11350.1 -37.7186 94.6287 -33.7016 -13384.2 GPRESSURE: 1605200 696.499 -162.757 -24.7118 -69.8774 701.335 47.2148 142.198 -51.6995 -1202.05 PRESSAVG: 1605200 628.916 -69.3445 88.9735 -69.3445 474.09 -36.9094 66.7416 -35.7924 -1148.01 GPRESSAVG: 1605200 628.712 -57.8091 96.1096 -74.9 468.411 -44.7195 67.9742 -37.9339 -1142.6 ENERGY: 1605200 6428.2824 12325.5147 5050.1608 251.4005 -113564.1205 1222.5201 2.1858 0.0000 35058.4124 -53225.6437 307.1600 -88284.0561 -53042.1206 308.6433 -12081.7136 65.2618 455033.8088 -15.0003 -15.1576 SMD 1605300 -22.0668 -6.91403 -10.5115 0 0 -11.3585 PRESSURE: 1605300 -11909.9 -190.667 -176.099 -190.667 -11654.5 -346.881 -195.994 -344.156 -13189.9 GPRESSURE: 1605300 508.357 144.497 -168.317 61.3055 383.182 -145.677 -130.8 -196.6 -1223.15 PRESSAVG: 1605300 613.968 24.2738 -51.8386 24.2738 504.968 -41.809 -69.658 -39.9496 -1104.87 GPRESSAVG: 1605300 618.604 27.3833 -45.7052 18.9251 507.164 -27.1141 -67.2412 -51.4915 -1093.04 ENERGY: 1605300 6448.7787 12347.7061 4989.2779 264.7029 -113547.5909 1133.1946 2.3111 0.0000 35137.4036 -53224.2160 307.8521 -88361.6196 -53039.9622 308.3433 -12251.4703 -110.5352 455135.1755 4.6894 10.9092 SMD 1605400 -21.9398 -6.75625 -10.7208 0 -0 3.11307 PRESSURE: 1605400 -11797.1 361.36 152.568 361.36 -11091.6 -476.911 138.058 -477.157 -13741.3 GPRESSURE: 1605400 570.686 223.161 135.76 113.123 596.076 -408.855 109.177 -94.9158 -1406.39 PRESSAVG: 1605400 550.986 10.7615 -32.039 10.7615 556.182 -29.1766 -50.6998 -27.6638 -1128.7 GPRESSAVG: 1605400 546.738 6.46299 -32.2211 3.78079 557.715 -36.413 -53.6199 -7.56896 -1132.94 ENERGY: 1605400 6407.6008 12295.6300 5046.5032 242.7564 -113725.8829 1361.8848 1.7152 0.0000 35227.1499 -53142.6425 308.6384 -88369.7924 -52956.8895 308.9482 -12209.9907 -79.8761 454772.7979 -7.1777 -9.4973 SMD 1605500 -21.7508 -6.69643 -9.86232 0 0 -56.603 PRESSURE: 1605500 -11262.2 -138.966 -358.971 -138.966 -11722.3 -559.182 -375.131 -572.172 -13163 GPRESSURE: 1605500 904.493 -176.412 -298.112 31.2155 507.975 -340.846 -305.887 -256.013 -922.17 PRESSAVG: 1605500 557.035 38.8489 -27.909 38.8489 637.085 -142.837 -43.901 -148.905 -1109.91 GPRESSAVG: 1605500 566.523 39.0019 -34.6252 48.157 639.938 -145.553 -41.9514 -166.149 -1118.31 ENERGY: 1605500 6302.5328 12209.0769 5026.3487 246.3274 -113625.9049 1340.1083 1.4518 0.0000 35297.8430 -53202.2161 309.2577 -88500.0591 -53014.5362 308.7615 -12049.1597 163.4325 454699.3520 28.0699 29.3823 SMD 1605600 -21.4967 -7.30258 -9.37639 0 0 -90.4345 PRESSURE: 1605600 -11342.2 -148.444 -423.544 -148.444 -12172.8 -231.529 -432.502 -252.728 -13763.7 GPRESSURE: 1605600 667.992 -169.672 -369.267 -10.6541 409.829 138.767 -145.655 -48.9849 -1099.06 PRESSAVG: 1605600 656.399 -87.0891 -63.3276 -87.0891 508.131 -110.456 -73.9953 -125.402 -1192.51 GPRESSAVG: 1605600 653.057 -89.9672 -65.1517 -79.8665 513.287 -107.534 -74.6716 -125.201 -1186.15 ENERGY: 1605600 6319.2809 12198.2579 5020.8334 233.4873 -113632.0398 1311.4616 1.4673 0.0000 35418.8947 -53128.3568 310.3183 -88547.2515 -52943.6475 309.2550 -12426.2362 -7.0809 454534.6301 -9.3269 -6.6036 SMD 1605700 -21.0083 -8.00899 -9.30549 0 0 -95.4302 PRESSURE: 1605700 -11449.1 264.288 17.0508 264.288 -11985.2 -102.153 13.1827 -115.532 -13396.4 GPRESSURE: 1605700 825.704 297.666 46.2674 290.317 570.833 70.7699 -31.604 120.888 -806.885 PRESSAVG: 1605700 728.178 26.9453 74.9191 26.9453 377.693 -66.6304 67.4695 -82.52 -1032.07 GPRESSAVG: 1605700 718.662 23.7952 70.6795 22.1276 373.534 -64.1595 68.1905 -82.2702 -1028.83 ENERGY: 1605700 6429.5738 12354.4393 5028.0174 233.6071 -114046.6985 1518.1081 1.1166 0.0000 35288.9529 -53192.8834 309.1799 -88481.8363 -53009.8042 309.8896 -12276.9250 196.5505 454386.1334 24.6002 21.1207 SMD 1605800 -20.8716 -7.82143 -9.14284 0 0 -106.8 PRESSURE: 1605800 -11505.5 21.6767 392.904 21.6767 -12406.4 -169.187 399.631 -187.609 -13802.3 GPRESSURE: 1605800 611.03 21.8649 118.53 164.026 57.2629 -148.372 280.372 -130.953 -1451.93 PRESSAVG: 1605800 837.442 -6.70228 19.1521 -6.70228 462.868 -37.1725 21.345 -50.6792 -1315.35 GPRESSAVG: 1605800 835.061 3.28622 26.1548 -10.0416 461.34 -43.0683 22.9148 -40.9524 -1317.59 ENERGY: 1605800 6482.4094 12211.5135 5016.9828 250.7888 -113556.7703 1225.9315 0.8405 0.0000 35259.6395 -53108.6644 308.9230 -88368.3038 -52927.8138 309.2519 -12571.3938 -261.2141 456434.9185 -5.0130 -7.0640 SMD 1605900 -20.9172 -7.75011 -9.27097 0 0 -97.9677 PRESSURE: 1605900 -11270.6 177.56 -48.1984 177.56 -12072.8 140.071 -37.9741 124.675 -13325.7 GPRESSURE: 1605900 626.095 77.4247 -1.71713 198.455 153.363 -88.5597 51.0334 -63.1967 -1097.3 PRESSAVG: 1605900 726.643 157.071 108.884 157.071 517.872 -10.7021 117.26 -30.8737 -1251.7 GPRESSAVG: 1605900 730.554 149.448 108.728 157.126 516.329 -3.20562 113.187 -40.9927 -1256.61 ENERGY: 1605900 6385.8356 12294.2442 5007.1002 248.5189 -113487.9206 1165.0363 0.7828 0.0000 35329.0147 -53057.3879 309.5309 -88386.4026 -52863.9095 309.1889 -12223.0022 -105.9463 455665.5659 -2.3960 -3.2436 SMD 1606000 -20.5258 -7.70614 -9.41301 0 0 -88.168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1606000 -11428.5 74.425 -122.17 74.425 -11624.7 56.7168 -124.011 36.9539 -13925.6 GPRESSURE: 1606000 566.718 127.945 152.296 275.184 568.743 -45.6534 101.638 -239.503 -1622.29 PRESSAVG: 1606000 843.174 14.6876 32.2796 14.6876 458.004 39.4203 36.488 24.0633 -1287.71 GPRESSAVG: 1606000 849.922 19.9997 28.6363 14.8246 460.597 29.1251 36.8879 34.2746 -1283.28 TIMING: 1606000 CPU: 37364.6, 0.0233835/step Wall: 37364.6, 0.0233835/step, 28.5409 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1606000 6465.7950 12282.6877 4979.2741 240.7637 -113638.8718 1204.4134 1.4806 0.0000 35356.5966 -53107.8606 309.7725 -88464.4573 -52921.2539 309.2330 -12326.2558 -162.2757 454930.6242 4.4907 9.0811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1606000 WRITING COORDINATES TO DCD FILE AT STEP 1606000 WRITING COORDINATES TO RESTART FILE AT STEP 1606000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1606000 FINISHED WRITING RESTART VELOCITIES SMD 1606100 -20.7476 -7.99568 -9.52581 0 0 -80.4002 PRESSURE: 1606100 -11443.3 -169.527 24.1626 -169.527 -11936 -251.459 9.31142 -268.145 -13823 GPRESSURE: 1606100 603.464 -23.8242 159.039 -113.176 111.724 -126.077 7.73452 -124.973 -1560.92 PRESSAVG: 1606100 827.855 12.3831 -26.0598 12.3831 437.598 -38.1088 -34.5567 -55.4361 -1241.12 GPRESSAVG: 1606100 830.454 11.0947 -13.5439 16.682 442.63 -29.8441 -40.4866 -54.6507 -1245.39 ENERGY: 1606100 6425.9892 12198.8997 5005.3140 249.4013 -113285.4118 1057.7921 1.2042 0.0000 35213.0997 -53133.7117 308.5153 -88346.8113 -52949.9390 309.2412 -12400.7492 -281.9096 454664.0886 8.1121 9.2322 SMD 1606200 -21.1141 -7.80301 -9.25512 0 0 -99.2774 PRESSURE: 1606200 -11465 382.947 -273.129 382.947 -11764.2 -156.431 -291.343 -181.163 -12914.7 GPRESSURE: 1606200 837.621 203.153 -52.1395 326.322 655.285 -33.4185 -214.334 -15.7126 -955.61 PRESSAVG: 1606200 840.719 48.8671 -15.7661 48.8671 397.274 40.6283 -33.8129 18.24 -1271.14 GPRESSAVG: 1606200 832.231 43.0783 -27.2127 29.0473 389.837 45.1405 -35.2027 9.06961 -1261.6 ENERGY: 1606200 6406.0809 12039.6904 5025.4236 260.2877 -113473.9482 1297.6777 2.5409 0.0000 35279.1583 -53163.0887 309.0940 -88442.2470 -52975.0394 308.2264 -12047.9681 179.0987 454856.1074 -11.0483 -13.1770 SMD 1606300 -21.8108 -7.72367 -9.32604 0 0 -94.4191 PRESSURE: 1606300 -11676.4 62.5332 -343.183 62.5332 -11722.5 -342.568 -357.209 -362.476 -14073.2 GPRESSURE: 1606300 678.749 151.005 -298.965 -88.0569 372.354 -29.0924 -202.893 -262.992 -1739.87 PRESSAVG: 1606300 884.495 66.4625 -126.014 66.4625 397.177 -39.2451 -139.476 -61.843 -1305.52 GPRESSAVG: 1606300 889.407 67.1002 -116.978 86.3996 398.966 -48.2875 -138.44 -66.4963 -1308.13 ENERGY: 1606300 6444.2760 12309.7410 5038.8631 241.3660 -113674.2279 1141.9848 1.9056 0.0000 35326.1109 -53169.9805 309.5054 -88496.0913 -52990.2495 309.3270 -12490.7044 -229.5888 454353.4304 -7.9489 -6.5860 SMD 1606400 -21.6718 -7.23597 -9.42312 0 0 -87.7439 PRESSURE: 1606400 -11610.3 70.0013 -33.2603 70.0013 -11986.3 -25.9413 -51.2952 -51.9484 -13501.9 GPRESSURE: 1606400 819.292 70.3476 1.12764 36.0321 279.245 128.694 -185.83 -144.16 -1314.68 PRESSAVG: 1606400 932.582 111.407 -34.1613 111.407 427.358 38.7347 -50.7064 16.1761 -1292.83 GPRESSAVG: 1606400 929.403 119.343 -43.5848 94.9215 429.911 40.4481 -45.6037 21.2463 -1290.76 ENERGY: 1606400 6476.3597 12195.9103 5018.4464 236.0231 -113319.6739 1048.4595 2.2611 0.0000 35170.4550 -53171.7588 308.1417 -88342.2138 -52991.4871 309.6659 -12366.1542 -72.0486 455520.4477 22.3691 22.8516 SMD 1606500 -21.4786 -7.29092 -10.0409 0 0 -44.8914 PRESSURE: 1606500 -11591.3 24.4971 -161.249 24.4971 -12481.3 68.5158 -176.363 46.327 -13894.8 GPRESSURE: 1606500 758.01 -90.7687 -17.8524 -123.428 -205.541 148.157 -211.359 103.238 -1507.9 PRESSAVG: 1606500 870.298 -13.8826 -8.58787 -13.8826 367.45 25.9886 -23.8531 0.593609 -1294.75 GPRESSAVG: 1606500 876.363 -15.986 -9.75643 -3.72972 365.475 19.7878 -17.8072 -5.5373 -1296.87 ENERGY: 1606500 6458.5032 12290.3413 5030.8556 245.0710 -113538.3625 1148.7510 2.0384 0.0000 35103.7831 -53259.0189 307.5575 -88362.8019 -53075.7641 308.2207 -12655.7864 -318.4780 455263.2647 -19.0011 -18.3434 SMD 1606600 -21.3342 -7.31917 -10.8808 0 -0 13.3966 PRESSURE: 1606600 -11673.1 511.228 48.7118 511.228 -11767.8 17.9644 29.4531 -1.64073 -13369.9 GPRESSURE: 1606600 684.728 356.138 -67.8337 198.309 579.361 -32.1514 119.751 -48.1758 -1055.96 PRESSAVG: 1606600 826.693 71.599 -39.457 71.599 458.761 -59.306 -59.4232 -80.9807 -1353.03 GPRESSAVG: 1606600 819.049 74.8145 -36.8111 70.2456 466.61 -51.3091 -59.856 -69.511 -1353.03 ENERGY: 1606600 6389.6680 12200.0415 5106.2554 263.8297 -113745.8719 1184.9961 1.9392 0.0000 35294.8196 -53304.3223 309.2313 -88599.1419 -53114.5045 308.9512 -12270.2610 69.3753 454845.9636 -22.5245 -22.4562 SMD 1606700 -21.2533 -7.13383 -10.6586 0 0 -2.11391 PRESSURE: 1606700 -11122.4 201.233 -180.682 201.233 -11607 -618.68 -217.206 -635.152 -12805.7 GPRESSURE: 1606700 1186.57 214.901 -234.881 89.6274 895.236 -409.72 -169.253 -522.869 -651.898 PRESSAVG: 1606700 780.848 136.068 -47.1665 136.068 507.634 -27.2331 -74.1445 -44.8764 -1166.73 GPRESSAVG: 1606700 775.867 119.328 -41.2591 149.792 500.656 -26.8453 -76.0336 -49.7006 -1165.87 ENERGY: 1606700 6379.0195 12188.7191 5043.6627 243.8641 -113870.5686 1473.1063 3.2569 0.0000 35313.7472 -53225.1928 309.3971 -88538.9400 -53035.7924 308.8387 -11845.0578 476.6356 454436.5031 40.5846 36.8850 SMD 1606800 -21.4703 -6.97848 -9.83184 0 0 -59.6239 PRESSURE: 1606800 -11262.9 48.083 410.204 48.083 -12086 248.673 390.324 225.16 -12805.5 GPRESSURE: 1606800 875.927 106.89 372.565 -87.5502 421.964 189.083 244.034 227.095 -826.344 PRESSAVG: 1606800 823.077 1.53202 84.9112 1.53202 339.344 -19.865 54.0891 -41.19 -1151.57 GPRESSAVG: 1606800 827.47 13.9129 89.6419 2.01161 342.21 -32.8626 39.6988 -37.4284 -1155.41 ENERGY: 1606800 6364.8220 12258.0857 5073.3640 245.7790 -113699.4340 1393.6169 2.5789 0.0000 35176.7372 -53184.4504 308.1967 -88361.1876 -52999.5902 309.0536 -12051.4658 157.1825 455197.8951 3.6164 4.7568 SMD 1606900 -21.5374 -6.85432 -9.57102 0 0 -77.8151 PRESSURE: 1606900 -11282.9 72.6817 -53.8867 72.6817 -11703.8 -152.339 -64.5159 -174.773 -13429.1 GPRESSURE: 1606900 680.37 -87.076 -13.1473 19.6321 818.082 -15.4241 -28.6253 -129.024 -1109.81 PRESSAVG: 1606900 713.06 103.262 23.0393 103.262 414.48 2.45788 6.16301 -18.834 -1101.45 GPRESSAVG: 1606900 712.476 107.289 12.3373 100.013 410.566 14.0436 16.4136 -23.5883 -1103.43 ENERGY: 1606900 6382.2609 12270.4922 5068.2438 245.3054 -113859.3243 1247.6150 2.4793 0.0000 35428.5596 -53214.3681 310.4030 -88642.9277 -53017.3127 309.2047 -12138.6205 129.5489 455537.4048 8.6967 6.5386 SMD 1607000 -21.4775 -6.98734 -9.95054 0 0 -51.5156 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1607000 WRITING COORDINATES TO RESTART FILE AT STEP 1607000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1607000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1607000 -11294.2 -284.501 204.403 -284.501 -12509.4 51.1421 200.679 26.852 -13558.9 GPRESSURE: 1607000 704.732 29.2247 184.191 -50.5582 157.784 -64.4936 73.8512 19.5772 -1154.98 PRESSAVG: 1607000 697.624 82.5554 35.0036 82.5554 471.034 -127.651 27.145 -150.913 -1126.99 GPRESSAVG: 1607000 695.872 75.4704 39.5422 85.3554 468.35 -129.965 37.3435 -146.288 -1123.73 TIMING: 1607000 CPU: 37388, 0.0233918/step Wall: 37388, 0.0233918/step, 28.5445 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1607000 6413.4479 12333.4056 5013.1512 247.0005 -113627.7130 1252.3965 1.9990 0.0000 35105.0879 -53261.2246 307.5689 -88366.3125 -53074.8393 309.2709 -12454.1889 -97.4896 454090.2404 13.8904 13.4988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1607000 SMD 1607100 -21.0117 -7.06234 -10.6442 0 0 -3.39375 PRESSURE: 1607100 -10909.3 57.2987 393.253 57.2987 -12207.8 136.877 373.04 111.688 -12668.4 GPRESSURE: 1607100 1084.99 172.615 287.489 203.028 498.745 41.4607 103.669 105.621 -582.153 PRESSAVG: 1607100 766.772 37.5034 -6.36279 37.5034 345.601 41.5703 -15.4962 14.3293 -1156.65 GPRESSAVG: 1607100 772.549 47.4674 -5.59656 27.9466 344.694 33.3694 -25.2281 18.5713 -1155.91 ENERGY: 1607100 6368.1041 12207.2519 5056.7295 242.3736 -114024.0859 1543.0285 2.5930 0.0000 35348.9239 -53255.0815 309.7053 -88604.0054 -53070.3225 309.0362 -11928.4901 333.8620 453611.7816 -14.7600 -12.8903 SMD 1607200 -20.4772 -7.14367 -11.1448 0 -0 31.3233 PRESSURE: 1607200 -11373.4 213.835 80.2676 213.835 -11481.2 -238.808 57.9792 -264.391 -12927.4 GPRESSURE: 1607200 483.208 374.495 42.1545 177.242 596.677 -151.152 24.2528 -247.891 -833.049 PRESSAVG: 1607200 732.893 2.03801 116.933 2.03801 311.188 -94.4157 98.8365 -121.801 -1026.69 GPRESSAVG: 1607200 740.139 5.27603 123.396 6.15267 299.907 -90.4272 106.115 -132.327 -1027.87 ENERGY: 1607200 6336.6652 12113.8389 5027.1961 252.9527 -113626.8483 1157.3394 2.4900 0.0000 35415.0733 -53321.2926 310.2848 -88736.3660 -53130.7320 308.7415 -11927.3385 82.2786 455069.3274 5.7977 4.0593 SMD 1607300 -21.1131 -7.30275 -11.3245 0 -0 43.7341 PRESSURE: 1607300 -11677.3 -80.2746 -100.023 -80.2746 -12023 81.9669 -122.855 64.6436 -13115.7 GPRESSURE: 1607300 540.753 -27.6815 -19.1039 41.0799 375.358 -22.272 66.5728 -107.985 -985.799 PRESSAVG: 1607300 626.742 65.339 116.14 65.339 353.42 -104.862 94.4027 -122.412 -1109.05 GPRESSAVG: 1607300 627.391 51.5906 101.011 58.2936 363.782 -102.286 104.676 -121.056 -1110.06 ENERGY: 1607300 6481.4700 12277.1271 4976.1609 252.5569 -113875.3747 1313.1372 1.8015 0.0000 35338.7051 -53234.4159 309.6158 -88573.1211 -53048.8502 308.3737 -12272.0041 -23.2295 454168.6307 -42.9627 -39.6293 SMD 1607400 -22.0282 -7.17697 -10.7705 0 -0 5.17851 PRESSURE: 1607400 -12050.5 -254.505 -206.686 -254.505 -12047.5 55.9672 -219.641 35.7692 -13247.4 GPRESSURE: 1607400 690.814 -97.0577 -124.161 -163.169 219.478 -45.122 -102.038 -43.6213 -1063.45 PRESSAVG: 1607400 756.298 -77.5329 45.738 -77.5329 449.983 15.1319 30.7441 -5.03478 -1160.47 GPRESSAVG: 1607400 755.032 -78.2525 53.2265 -75.0902 450.112 7.44939 0.514075 -0.191061 -1151.7 ENERGY: 1607400 6515.4224 12331.2054 5033.1960 260.0283 -113789.2726 1232.5317 1.9163 0.0000 35119.5881 -53295.3843 307.6960 -88414.9724 -53113.8631 309.1727 -12448.4451 -51.0528 454729.0627 15.2714 17.8147 SMD 1607500 -22.1947 -7.03325 -9.63285 0 0 -73.936 PRESSURE: 1607500 -11705.9 -180.645 -82.0406 -180.645 -11822.3 232.051 -87.3676 212.136 -13802.5 GPRESSURE: 1607500 689.599 -27.5442 98.5603 -69.1547 118.204 225.918 13.6357 221.063 -1514.87 PRESSAVG: 1607500 773.638 -49.9416 93.4159 -49.9416 355.622 25.5179 81.9409 6.39435 -1126.84 GPRESSAVG: 1607500 767.165 -51.6686 94.0483 -47.42 354.157 36.5604 87.9406 8.97288 -1139.8 ENERGY: 1607500 6429.0909 12259.3268 5025.8129 256.2246 -113990.5150 1517.9715 1.8793 0.0000 35200.8954 -53299.3135 308.4084 -88500.2089 -53109.3958 309.1222 -12443.5784 -235.6891 454748.6325 0.8059 -6.1592 SMD 1607600 -22.1124 -7.19485 -9.4421 0 0 -87.2586 PRESSURE: 1607600 -10663.9 -188.488 -176.283 -188.488 -11832.4 -360.327 -190.398 -375.85 -12585.5 GPRESSURE: 1607600 1523.88 -127.491 -256.874 -127.204 700.874 -343.534 -302.56 -367.89 -260.642 PRESSAVG: 1607600 846.098 -69.8989 -42.6102 -69.8989 386.663 68.1524 -50.1731 52.3683 -1194.67 GPRESSAVG: 1607600 843.638 -56.1111 -45.2678 -72.5903 386.223 82.5285 -32.4386 54.5694 -1191.06 ENERGY: 1607600 6535.0329 12294.6390 5040.5965 243.2876 -114203.0716 1577.2925 1.9612 0.0000 35255.7874 -53254.4746 308.8893 -88510.2620 -53073.8969 309.3173 -11693.9321 654.7040 454037.9343 12.6985 12.9344 SMD 1607700 -21.5644 -7.41056 -10.0227 0 0 -46.9919 PRESSURE: 1607700 -11100.8 1.01465 28.1869 1.01465 -11646.9 167.52 18.0537 147.455 -12862.9 GPRESSURE: 1607700 1025.83 -52.5168 128.215 -15.4048 493.462 79.4633 -62.4647 42.4938 -838.683 PRESSAVG: 1607700 793.894 26.0005 14.1583 26.0005 319.292 30.1902 6.75019 13.0081 -1153.1 GPRESSAVG: 1607700 794.932 23.3828 19.5535 23.3171 322.659 12.377 -5.67008 10.7893 -1149.33 ENERGY: 1607700 6413.1839 12335.4808 5062.6513 259.9189 -113567.2036 1111.3085 2.2887 0.0000 35061.0773 -53321.2942 307.1834 -88382.3715 -53137.4369 308.8036 -11870.2048 226.8692 455130.7351 -13.3035 -10.5796 SMD 1607800 -20.7296 -7.05738 -10.5042 0 0 -13.6065 PRESSURE: 1607800 -11419.3 -239.934 -202.642 -239.934 -11492.6 234.457 -210.717 214.532 -13337.9 GPRESSURE: 1607800 818.597 -233.946 -56.61 -91.2731 833.723 231.226 -97.583 184.295 -980.386 PRESSAVG: 1607800 706.399 -70.6386 27.9021 -70.6386 478.855 -52.2378 19.1374 -74.8381 -1253.65 GPRESSAVG: 1607800 706.943 -67.3115 18.1975 -66.1373 482.503 -63.3597 13.8623 -62.7762 -1252.51 ENERGY: 1607800 6562.0706 12203.1846 4979.9496 243.5246 -113576.6830 1252.0772 2.4339 0.0000 34911.5149 -53421.9276 305.8730 -88333.4425 -53241.7285 307.7745 -12083.2390 223.9778 454773.3777 -22.7978 -21.0214 SMD 1607900 -20.9855 -6.95391 -10.6194 0 0 -5.66642 PRESSURE: 1607900 -11987.7 47.0931 -158.685 47.0931 -11776.8 38.6315 -179.895 23.1377 -13348.4 GPRESSURE: 1607900 602.285 179.02 -100.725 -7.03425 449.66 81.0745 -65.2546 -17.4637 -1066.71 PRESSAVG: 1607900 779.66 -32.2106 -59.5327 -32.2106 374.942 -81.5317 -75.1201 -96.8461 -1181.46 GPRESSAVG: 1607900 779.913 -40.2912 -61.5467 -31.9679 374.904 -69.9745 -57.9588 -115.949 -1178.53 ENERGY: 1607900 6491.1893 12279.4872 5008.5195 237.4787 -113922.9936 1455.9590 1.8458 0.0000 35009.3383 -53439.1758 306.7300 -88448.5141 -53248.9575 308.7635 -12370.9572 -4.9213 454137.1744 -8.9537 -7.9038 SMD 1608000 -21.3461 -6.95012 -10.1526 0 0 -38.1736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1608000 -11603.9 351.118 -555.41 351.118 -12464.1 134.868 -573.105 114.072 -13053.3 GPRESSURE: 1608000 511.653 158.974 -335.617 265.349 19.6165 106.399 -398.518 158.195 -973.929 PRESSAVG: 1608000 756.741 20.3518 4.6082 20.3518 454.534 -69.2337 -17.3173 -87.7015 -1131.23 GPRESSAVG: 1608000 750.902 21.5818 15.2865 22.9511 461.311 -68.125 -28.0407 -78.609 -1137.71 TIMING: 1608000 CPU: 37411.3, 0.0232912/step Wall: 37411.3, 0.0232912/step, 28.4153 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1608000 6417.6851 12263.7456 5062.7646 248.1463 -113780.0327 1287.6819 2.2856 0.0000 35091.6570 -53406.0666 307.4513 -88497.7236 -53215.5036 308.1322 -12373.7543 -147.5532 455924.8575 26.6823 24.8337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1608000 WRITING COORDINATES TO DCD FILE AT STEP 1608000 WRITING COORDINATES TO RESTART FILE AT STEP 1608000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1608000 FINISHED WRITING RESTART VELOCITIES SMD 1608100 -21.2442 -7.19452 -11.1245 0 -0 29.2879 PRESSURE: 1608100 -11825.4 123.184 -454.579 123.184 -12281.5 -92.2718 -466.102 -105.578 -13063.9 GPRESSURE: 1608100 488.368 173.797 -206.716 -2.5369 174.358 -231.395 -175.766 61.0692 -924.544 PRESSAVG: 1608100 695.127 22.5073 -57.2104 22.5073 424.855 -32.6321 -68.4815 -48.8033 -1071.26 GPRESSAVG: 1608100 690.565 26.5326 -59.7696 16.1333 420.31 -25.4307 -64.5927 -55.2726 -1066.7 ENERGY: 1608100 6330.8598 12155.3223 5025.1866 250.4258 -113489.0864 1257.6839 1.3525 0.0000 35111.4151 -53356.8404 307.6244 -88468.2555 -53166.2147 308.2513 -12390.2762 -87.2725 455657.9802 16.2403 14.7263 SMD 1608200 -20.864 -7.34868 -11.7737 0 -0 74.3221 PRESSURE: 1608200 -11218.9 -194.616 -326.21 -194.616 -11653 -74.0758 -335.878 -86.7669 -13326.2 GPRESSURE: 1608200 845.487 -53.8399 -209.896 -95.8679 486.961 -54.8182 -88.041 24.0816 -1413.84 PRESSAVG: 1608200 668.916 -10.0128 -49.0716 -10.0128 481.84 -28.2947 -61.0765 -42.175 -1131.94 GPRESSAVG: 1608200 667.06 -22.1799 -52.27 -1.26779 474.68 -36.0554 -71.6252 -40.0516 -1135.71 ENERGY: 1608200 6380.9714 12143.5768 4995.5800 245.9241 -113706.0138 1387.9760 1.4888 0.0000 35198.1707 -53352.3260 308.3845 -88550.4967 -53163.0899 307.6460 -12066.0397 -27.1292 454991.6718 6.2737 2.0100 LDB: ============= START OF LOAD BALANCING ============== 37460.4 LDB: ============== END OF LOAD BALANCING =============== 37460.4 SMD 1608300 -20.578 -6.85274 -11.4952 0 -0 54.9056 PRESSURE: 1608300 -11112.5 -504.832 -236.592 -504.832 -11114.1 49.8249 -241.703 29.5961 -12515.2 GPRESSURE: 1608300 1112.53 -215.688 -272.552 -189.772 865.173 -72.3068 -155.245 83.8347 -553.714 PRESSAVG: 1608300 734.684 24.5382 -56.1212 24.5382 346.642 -103.97 -62.2046 -120.061 -1182.62 GPRESSAVG: 1608300 749.009 32.1397 -55.3261 22.5657 346.814 -108.761 -53.7358 -119.044 -1183.49 ENERGY: 1608300 6400.2192 12293.2485 4941.7027 234.9195 -113939.3182 1539.7793 1.3171 0.0000 35235.3034 -53292.8284 308.7098 -88528.1318 -53104.3502 308.0124 -11580.6120 474.6646 454002.2002 -33.7650 -29.2219 LDB: ============= START OF LOAD BALANCING ============== 37462.7 LDB: TIME 37462.7 LOAD: AVG 1.54105 MAX 1.5942 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25909 LDB: TIME 37462.7 LOAD: AVG 1.54105 MAX 1.5942 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25909 LDB: ============== END OF LOAD BALANCING =============== 37462.7 SMD 1608400 -21.4114 -6.28694 -10.7236 0 -0 1.22304 PRESSURE: 1608400 -11428.7 -189.697 106.573 -189.697 -12146.5 363.814 101.894 338.126 -14072 GPRESSURE: 1608400 579.25 55.3431 39.5547 95.8241 -82.1567 237.103 197.931 200.952 -1915.72 PRESSAVG: 1608400 710.055 -7.8616 -16.0965 -7.8616 392.414 55.9923 -23.3084 28.8012 -1019.63 GPRESSAVG: 1608400 713.774 -1.06988 -14.0494 -6.49501 396.747 63.951 -21.4205 30.3141 -1016.16 ENERGY: 1608400 6458.0169 12349.7551 5018.5624 249.2425 -113525.3289 1053.8512 2.2178 0.0000 35142.6693 -53251.0135 307.8982 -88393.6828 -53056.3212 308.4913 -12549.0520 -472.8758 455266.3599 27.6134 31.4547 SMD 1608500 -22.1453 -6.72105 -10.7285 0 -0 1.49665 PRESSURE: 1608500 -11289.6 91.3248 -205.686 91.3248 -11728 -67.8901 -206.02 -81.5517 -12770.2 GPRESSURE: 1608500 1040.33 252.794 77.6171 213.405 695.162 -97.5484 71.6151 139.687 -626.339 PRESSAVG: 1608500 738.135 61.3527 -121.479 61.3527 340.743 -16.2379 -122.076 -33.2597 -1065.15 GPRESSAVG: 1608500 736.449 53.5612 -113.488 58.1479 345.579 -16.6628 -126.606 -39.4872 -1061.77 ENERGY: 1608500 6442.1168 12098.5824 5040.4623 249.9579 -113821.1164 1543.4811 1.5677 0.0000 35215.3332 -53229.6150 308.5348 -88444.9482 -53045.9825 308.1345 -11929.2809 369.7174 454588.8419 4.5769 6.7516 SMD 1608600 -21.5417 -6.74658 -10.6462 0 0 -4.29103 PRESSURE: 1608600 -11454.4 -87.5311 66.7917 -87.5311 -12296.1 304.191 60.3523 288.458 -13486.7 GPRESSURE: 1608600 903.871 -115.451 90.6324 -63.6276 -0.363949 183.005 240.062 189.243 -1377.31 PRESSAVG: 1608600 675.985 -14.8834 3.028 -14.8834 436.137 114.994 2.09287 101.823 -1082.79 GPRESSAVG: 1608600 679.196 -8.84551 -7.61307 -17.4748 432.751 108.673 7.16427 101.715 -1082.65 ENERGY: 1608600 6435.6005 12301.0626 5027.1868 235.2274 -113510.9006 1156.5579 1.1115 0.0000 35138.8088 -53215.3450 307.8644 -88354.1538 -53035.6170 308.1791 -12412.3950 -157.9353 455282.9741 9.7780 9.7648 SMD 1608700 -20.9438 -6.39525 -10.7524 0 -0 3.01746 PRESSURE: 1608700 -11148.5 -168.658 -27.2767 -168.658 -11845.4 -107.359 -23.5168 -117.833 -12721.6 GPRESSURE: 1608700 1170.58 -52.6464 -172.493 57.1373 572.111 -191.833 115.623 -2.23515 -646.811 PRESSAVG: 1608700 652.02 -45.1459 -10.2062 -45.1459 445.828 -31.0256 -13.1284 -43.8852 -1107.58 GPRESSAVG: 1608700 646.702 -48.3224 -9.98926 -34.2077 446.091 -24.6988 -22.6455 -34.6865 -1107.08 ENERGY: 1608700 6459.0259 12105.8392 5065.5062 254.6533 -113937.3207 1553.5978 0.9157 0.0000 35192.3221 -53305.4606 308.3332 -88497.7827 -53123.4303 308.7879 -11905.1623 365.2923 454692.3926 -3.2438 -4.7632 SMD 1608800 -20.9547 -6.65019 -10.549 0 0 -11.1838 PRESSURE: 1608800 -11196.4 -71.0027 54.2719 -71.0027 -11881.8 -101.51 57.9665 -107.145 -13464.9 GPRESSURE: 1608800 1158.06 -68.6276 28.951 -13.4384 513.093 -158.4 4.89258 -149.689 -922.037 PRESSAVG: 1608800 780.174 28.9529 91.6895 28.9529 447.839 -69.3229 96.3261 -78.3419 -1160.98 GPRESSAVG: 1608800 767.798 27.3696 87.4534 31.1993 441.94 -62.1622 104.646 -80.6023 -1159.47 ENERGY: 1608800 6399.3650 12249.6294 5042.6909 248.0563 -113761.5623 1404.5613 0.2499 0.0000 35124.8993 -53292.1103 307.7425 -88417.0096 -53106.9063 309.1081 -12181.0271 249.7044 455315.0247 22.3449 16.7562 SMD 1608900 -21.0473 -7.12583 -10.3024 0 0 -28.388 PRESSURE: 1608900 -11323.6 -29.7469 222.362 -29.7469 -11628.9 -425.363 205.731 -427.332 -13435.1 GPRESSURE: 1608900 947.853 64.3924 69.2912 -73.0483 633.798 -396.299 269.883 -322.144 -1017.04 PRESSAVG: 1608900 744.88 20.819 47.7896 20.819 271.876 31.4815 42.5519 26.3546 -1103.69 GPRESSAVG: 1608900 753.148 17.6533 56.9164 7.86362 276.318 21.9694 45.4756 22.0927 -1111.37 ENERGY: 1608900 6375.1905 12386.7388 5032.0439 258.2305 -114068.6849 1535.7715 0.9118 0.0000 35171.7027 -53308.0953 308.1526 -88479.7980 -53115.7883 308.3556 -12129.1891 188.2045 454582.2581 -28.9783 -27.3024 SMD 1609000 -21.2689 -7.13966 -10.3979 0 0 -21.8203 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1609000 -11254.4 107.624 115.372 107.624 -12150.3 -366.99 104.846 -381.374 -13808.5 GPRESSURE: 1609000 647.579 144.15 142.01 130.533 82.1139 -252.139 125.65 -236.141 -1241.16 PRESSAVG: 1609000 837.233 69.6023 49.849 69.6023 380.17 -17.0888 33.8647 -25.8215 -1141.42 GPRESSAVG: 1609000 836.223 68.7709 52.6122 78.1232 375.852 -17.2105 32.9721 -20.5042 -1132.19 TIMING: 1609000 CPU: 37434.6, 0.0232803/step Wall: 37434.6, 0.0232803/step, 28.3955 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1609000 6423.3649 12260.4181 5004.1558 254.0969 -113676.9972 1131.8101 0.9569 0.0000 35278.8625 -53323.3321 309.0915 -88602.1946 -53139.8024 308.9309 -12404.4158 -170.4885 454964.9465 25.3273 26.6297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1609000 WRITING COORDINATES TO DCD FILE AT STEP 1609000 WRITING COORDINATES TO RESTART FILE AT STEP 1609000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1609000 FINISHED WRITING RESTART VELOCITIES SMD 1609100 -21.5698 -6.85207 -10.0367 0 0 -46.9907 PRESSURE: 1609100 -11879.7 -240.5 86.7923 -240.5 -12470.2 15.3429 84.7024 -8.52992 -13284.4 GPRESSURE: 1609100 626.074 -43.6867 32.6612 -46.881 -328.405 188.958 327.58 -24.1924 -1301.76 PRESSAVG: 1609100 710.693 -21.4223 -6.60814 -21.4223 340.061 -50.9403 -12.1677 -70.3273 -1129.19 GPRESSAVG: 1609100 708.251 -12.9508 -6.45969 -30.6103 352.255 -51.98 -7.67315 -69.7936 -1137.85 ENERGY: 1609100 6348.6858 12424.3059 4985.7537 251.8278 -113285.7388 1025.2351 1.4788 0.0000 34955.9601 -53292.4917 306.2624 -88248.4518 -53099.1168 308.5123 -12544.7676 -334.6960 455492.2513 -26.1447 -25.7809 SMD 1609200 -21.7721 -6.76736 -9.98337 0 0 -50.7634 PRESSURE: 1609200 -11883 19.1032 -263.289 19.1032 -11667.1 1.22587 -269.9 -25.5822 -13007 GPRESSURE: 1609200 610.305 19.1223 -267.497 162.433 440.071 13.2088 -125.371 -38.4368 -968.698 PRESSAVG: 1609200 712.491 -58.5174 -29.402 -58.5174 433.067 -3.15027 -31.7196 -28.4612 -1105.04 GPRESSAVG: 1609200 719.8 -61.4497 -35.18 -61.6243 416.792 12.4164 -27.6041 -31.3703 -1101.3 ENERGY: 1609200 6287.6060 12284.7103 4988.9017 240.9388 -113496.5136 1121.5426 2.0437 0.0000 35282.8744 -53287.8960 309.1266 -88570.7704 -53093.4384 308.0530 -12185.7044 27.2257 455353.2402 13.5062 11.7648 SMD 1609300 -21.3451 -6.99711 -10.5818 0 0 -9.25503 PRESSURE: 1609300 -11783.7 -129.62 -243.952 -129.62 -11278 119.018 -257.152 93.4117 -13427.2 GPRESSURE: 1609300 381.934 -35.4798 -160.845 -35.0943 568.673 115.731 -82.479 -7.86646 -1279.72 PRESSAVG: 1609300 687.508 -45.6893 -28.537 -45.6893 451.889 -37.7942 -40.7465 -63.1611 -1181.98 GPRESSAVG: 1609300 685.87 -43.978 -21.5995 -36.539 454.087 -44.7218 -48.859 -67.3869 -1183.92 ENERGY: 1609300 6435.1206 12254.3359 5045.5020 262.5232 -113741.3540 1373.7822 2.0769 0.0000 35045.0241 -53322.9891 307.0427 -88368.0132 -53136.9955 309.0795 -12162.9974 -109.7030 454730.1376 -14.1929 -14.6557 SMD 1609400 -20.9236 -7.14768 -10.6851 0 0 -2.14572 PRESSURE: 1609400 -11773.9 56.2204 -190.268 56.2204 -11829 -322.986 -204.385 -348.052 -13199 GPRESSURE: 1609400 495.043 160.161 74.5342 38.9768 397.795 -294.523 -32.0148 -309.491 -1088.68 PRESSAVG: 1609400 757.116 -29.0864 78.3707 -29.0864 509.027 -100.094 66.0256 -127.565 -1209.33 GPRESSAVG: 1609400 751.827 -28.6403 72.4028 -27.1411 520.932 -106.536 62.8193 -124.465 -1202.44 ENERGY: 1609400 6390.9520 12168.1488 4994.2268 267.7808 -113820.6555 1260.7404 2.0825 0.0000 35346.8864 -53389.8380 309.6874 -88736.7244 -53205.1218 308.8785 -12267.2903 -65.2812 454533.1477 18.9388 23.4389 SMD 1609500 -20.8364 -7.26452 -10.358 0 0 -24.9444 PRESSURE: 1609500 -11648.5 482.977 -165.601 482.977 -11935 -333.212 -159.363 -351.079 -13058.7 GPRESSURE: 1609500 858.814 158.96 26.9098 223.565 497.073 -263.566 -2.65605 -176.441 -815.961 PRESSAVG: 1609500 768.508 -101.453 82.9891 -101.453 389.153 90.5638 76.7475 68.7998 -1189.16 GPRESSAVG: 1609500 766.596 -103.909 76.778 -105.94 383.511 102.375 83.8157 63.6983 -1188.87 ENERGY: 1609500 6392.3078 12190.3959 5075.5160 269.9125 -113500.3659 1067.2772 1.1539 0.0000 35085.9815 -53417.8211 307.4015 -88503.8026 -53231.6426 307.7190 -12214.0480 179.9754 454835.9708 -10.4988 -12.9215 SMD 1609600 -20.9208 -7.34063 -10.2506 0 0 -32.4769 PRESSURE: 1609600 -11753.8 236.088 -225.309 236.088 -12321.1 -7.54862 -223.753 -29.9994 -13554.5 GPRESSURE: 1609600 443.982 125.431 -51.3472 117.812 -44.43 26.2035 53.2966 85.2763 -1218.18 PRESSAVG: 1609600 748.557 74.736 39.1275 74.736 376.947 -31.6612 44.0248 -49.6613 -1122.45 GPRESSAVG: 1609600 747.034 75.7926 42.1873 71.1037 367.007 -43.2018 39.0215 -42.1948 -1123.53 ENERGY: 1609600 6483.7925 12364.3904 4993.5280 256.0039 -113624.4350 1067.5375 1.3889 0.0000 35162.3372 -53295.4567 308.0705 -88457.7938 -53113.9343 308.2565 -12543.1444 -272.8774 454681.5478 1.0191 -3.1632 SMD 1609700 -20.6606 -7.12822 -10.4743 0 0 -17.0036 PRESSURE: 1609700 -11395.5 -235.947 -16.3583 -235.947 -11617.5 132.974 -22.331 120.542 -13956.6 GPRESSURE: 1609700 706.876 -165.59 72.4709 -158.009 390.291 280.922 52.5484 93.2617 -1583.54 PRESSAVG: 1609700 717.687 38.8681 51.9517 38.8681 363.274 -14.0943 51.3638 -33.5921 -1095.17 GPRESSAVG: 1609700 728.787 35.9862 49.7616 37.535 372.369 -7.5062 46.0816 -32.0798 -1101.93 ENERGY: 1609700 6375.6138 12258.4692 4986.6514 251.3735 -113650.7492 1179.0946 1.3201 0.0000 35262.7956 -53335.4310 308.9507 -88598.2267 -53147.8012 308.7178 -12323.1934 -162.1255 453309.7109 -4.7360 -0.2587 SMD 1609800 -20.6256 -7.34561 -10.7447 0 -0 1.71918 PRESSURE: 1609800 -11596.2 113.957 -24.8924 113.957 -11721.7 92.1288 -33.5479 87.0639 -13159 GPRESSURE: 1609800 624.664 186.485 35.5289 198.619 325.689 -29.4025 97.4673 135.435 -997.867 PRESSAVG: 1609800 664.245 -22.9435 185.13 -22.9435 395.99 -54.6093 179.025 -65.583 -1152.85 GPRESSAVG: 1609800 660.457 -18.2699 192.634 -20.5636 392.822 -53.4505 176.148 -76.6009 -1149.65 ENERGY: 1609800 6433.3301 12304.6248 5015.8958 249.2478 -113544.6421 1085.9731 1.8865 0.0000 35215.4064 -53238.2776 308.5355 -88453.6840 -53055.8325 309.1979 -12158.9479 -15.8381 454507.3072 -30.8717 -32.1251 SMD 1609900 -21.2483 -7.3297 -11.1961 0 -0 33.008 PRESSURE: 1609900 -11227.8 103.088 111.492 103.088 -11966.1 -13.4185 103.238 -30.862 -13369.7 GPRESSURE: 1609900 1024.22 18.6673 -19.4283 37.5661 434.172 143.984 -32.5852 65.5451 -920.824 PRESSAVG: 1609900 667.977 -21.6028 75.6151 -21.6028 423.438 -68.4045 67.592 -79.4613 -1099.53 GPRESSAVG: 1609900 665.262 -16.6195 71.9764 -11.4496 435.224 -70.5211 63.3104 -65.2422 -1101.31 ENERGY: 1609900 6403.7744 12286.3244 5010.5448 272.6818 -113964.8097 1454.0101 1.8888 0.0000 35286.1634 -53249.4221 309.1554 -88535.5855 -53061.8236 308.7589 -12187.8713 179.1900 453592.1252 -2.7050 -0.2748 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1610000 -21.7958 -7.27956 -10.7331 0 -0 0.77015 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1610000 -11396.1 -119.961 145.09 -119.961 -12358.2 -191.396 140.398 -212.79 -14007.8 GPRESSURE: 1610000 621.849 -81.25 35.3343 -42.7661 -77.0063 -29.912 120.03 -62.6091 -1523.41 PRESSAVG: 1610000 780.718 -42.8559 37.8823 -42.8559 420.204 -106.673 32.3611 -124.508 -1138.84 GPRESSAVG: 1610000 786.29 -44.9668 39.7424 -51.7723 414.969 -114.07 47.0009 -129.091 -1138.69 TIMING: 1610000 CPU: 37457.7, 0.0231182/step Wall: 37457.7, 0.0231182/step, 28.1913 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610000 6428.3628 12256.6741 4996.9728 268.6680 -113482.0325 1123.4726 1.8813 0.0000 35081.5162 -53324.4847 307.3624 -88406.0009 -53142.6468 308.9878 -12587.3693 -326.1900 453929.6586 20.6926 20.8559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1610000 WRITING COORDINATES TO DCD FILE AT STEP 1610000 WRITING COORDINATES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART VELOCITIES SMD 1610100 -21.8071 -7.21839 -10.3114 0 0 -28.5982 PRESSURE: 1610100 -12052.2 -216.645 100.356 -216.645 -12181.6 -564.777 98.2987 -582.537 -12723.5 GPRESSURE: 1610100 253.535 183.645 30.3308 -24.5024 305.829 -162.756 41.1554 -231.712 -529.945 PRESSAVG: 1610100 752.287 -14.7855 123.337 -14.7855 377.158 -149.34 116.692 -173.086 -1184.79 GPRESSAVG: 1610100 751.59 -26.462 124.22 -1.28306 372.441 -153.214 113.774 -175.719 -1187.13 ENERGY: 1610100 6452.7565 12362.6865 5039.5068 237.1581 -113460.2183 1099.9126 0.9365 0.0000 35036.1092 -53231.1522 306.9646 -88267.2614 -53046.2105 307.8260 -12319.1002 9.8066 454924.3029 -18.4476 -21.0330 SMD 1610200 -21.6877 -7.2326 -10.508 0 0 -15.0061 PRESSURE: 1610200 -11630.4 -31.419 475.551 -31.419 -11828.9 -325.174 470.449 -336.625 -12969.9 GPRESSURE: 1610200 971.783 200.009 61.3694 206.344 728.836 -31.0125 269.318 -40.2111 -783.599 PRESSAVG: 1610200 795.411 33.0016 137.941 33.0016 396.093 -103.092 133.157 -117.616 -1144.52 GPRESSAVG: 1610200 792.195 39.7212 142.219 22.308 399.049 -91.7965 132.622 -125.233 -1140.76 ENERGY: 1610200 6430.5712 12260.0162 4971.4729 245.0302 -113497.1614 1268.8420 0.7663 0.0000 35139.7787 -53180.6839 307.8729 -88320.4626 -52997.6565 309.3376 -12143.0409 305.6734 453880.8699 15.6627 16.8277 SMD 1610300 -21.5805 -6.76844 -10.7286 0 -0 0.247602 PRESSURE: 1610300 -12320.2 -2.88247 -357.66 -2.88247 -12105.3 -272.667 -355.509 -280.326 -13571.7 GPRESSURE: 1610300 415.71 140.047 -151.006 34.6609 188.233 -177.987 -228.898 -37.3672 -1643.37 PRESSAVG: 1610300 710.163 -14.2042 67.6204 -14.2042 469.25 28.2483 66.3869 16.6191 -1213.41 GPRESSAVG: 1610300 711.414 -11.2845 74.3752 -13.8138 463.958 16.2649 60.7126 19.8557 -1219.52 ENERGY: 1610300 6408.3296 12270.3830 4936.1717 259.4270 -113142.6178 980.1699 1.6942 0.0000 35043.0914 -53243.3510 307.0258 -88286.4424 -53054.2479 308.4728 -12665.7220 -346.4761 455342.9417 -11.3315 -14.7156 SMD 1610400 -21.7566 -6.86499 -10.6051 0 0 -8.39957 PRESSURE: 1610400 -11998.7 -155.622 29.1949 -155.622 -11046.6 -172.525 29.7925 -176.971 -13096.4 GPRESSURE: 1610400 787.772 64.7095 140.802 170.035 1165.11 -29.6865 91.6475 -87.2013 -855.989 PRESSAVG: 1610400 684.978 13.5673 98.6816 13.5673 396.227 -139.763 99.4805 -146.199 -1200.63 GPRESSAVG: 1610400 686.443 8.7008 96.9456 11.1032 398.046 -138.777 102.324 -142.235 -1199.09 ENERGY: 1610400 6444.3454 12343.5049 5029.2787 248.1198 -113754.3063 1335.3055 0.8368 0.0000 35154.7742 -53198.1409 308.0043 -88352.9152 -53014.3900 308.8104 -12047.2292 365.6315 454462.8712 -39.8092 -38.2015 SMD 1610500 -21.387 -6.79183 -10.469 0 0 -17.9264 PRESSURE: 1610500 -12284.5 -185.08 11.9647 -185.08 -12005.1 356.967 0.17199 346.683 -13877.6 GPRESSURE: 1610500 141.762 -16.243 47.5301 -108.784 178.717 98.0965 -20.202 111.402 -1574.63 PRESSAVG: 1610500 621.474 -64.6919 -4.8896 -64.6919 488.299 -89.0287 -11.0422 -97.8523 -1084.62 GPRESSAVG: 1610500 616.418 -58.0765 -14.7713 -62.3434 487.631 -91.2443 -6.59032 -102.262 -1077.29 ENERGY: 1610500 6494.4630 12272.4793 5036.7130 251.6059 -113578.0950 1222.2637 1.3246 0.0000 35104.8244 -53194.4212 307.5666 -88299.2456 -53008.5793 309.0918 -12722.4018 -418.0498 456213.0474 8.3856 8.9188 SMD 1610600 -21.3764 -6.77171 -10.2131 0 0 -35.7723 PRESSURE: 1610600 -11359.6 -180.701 -8.63869 -180.701 -11733.2 384.189 -23.2055 384.825 -13497.8 GPRESSURE: 1610600 938.934 116.47 103.8 90.5308 381.827 153.821 68.8318 194.463 -989.244 PRESSAVG: 1610600 613.135 -46.519 8.12073 -46.519 442.259 31.1464 -7.71634 28.0041 -1085.96 GPRESSAVG: 1610600 612.499 -56.0534 10.6609 -47.1399 441.873 28.4219 -14.9728 28.4194 -1088.38 ENERGY: 1610600 6414.6742 12231.6967 5006.1782 261.1593 -113406.8527 1121.8047 1.1375 0.0000 35143.7367 -53226.4655 307.9076 -88370.2022 -53043.0847 308.9960 -12196.9005 110.5057 455762.8843 -10.1892 -11.3357 SMD 1610700 -21.7412 -6.96107 -10.3579 0 0 -25.7829 PRESSURE: 1610700 -10784 87.1654 25.3598 87.1654 -11593.9 295.208 11.746 295.108 -13398.3 GPRESSURE: 1610700 1113.03 18.4993 218.843 -81.1691 653.34 84.9796 177.896 118.423 -1074.31 PRESSAVG: 1610700 804.34 -5.32583 69.724 -5.32583 458.933 7.39732 57.538 7.64875 -1104.68 GPRESSAVG: 1610700 803.604 -17.9177 65.3824 5.17059 457.864 24.1867 63.9879 24.411 -1100.79 ENERGY: 1610700 6403.4323 12359.9653 5038.7680 257.1313 -113571.8539 1215.3735 1.5643 0.0000 35202.5199 -53093.0992 308.4226 -88295.6191 -52917.3061 309.0100 -11925.4020 230.6857 455393.6336 52.8631 53.5588 SMD 1610800 -21.6151 -6.76761 -10.8189 0 -0 6.17666 PRESSURE: 1610800 -10955.5 181.104 -35.5407 181.104 -11902 267.608 -44.4468 263.06 -12793.3 GPRESSURE: 1610800 1466.52 143.342 1.81322 124.918 586.423 83.2706 1.47949 -58.3259 -657.855 PRESSAVG: 1610800 784.656 32.1394 -51.2939 32.1394 372.691 -10.8323 -59.393 -14.6348 -1301.32 GPRESSAVG: 1610800 788.799 44.4526 -42.4309 18.5782 378.951 -19.0504 -63.202 -29.0774 -1304.36 ENERGY: 1610800 6460.0198 12244.6037 4981.5378 258.2928 -113979.3847 1634.3229 1.4249 0.0000 35294.5274 -53104.6554 309.2287 -88399.1828 -52918.0659 309.7478 -11883.5723 465.0279 454584.3359 -47.9911 -45.5370 SMD 1610900 -21.3395 -7.09062 -11.0502 0 -0 22.1806 PRESSURE: 1610900 -11645.3 -426.023 -218.787 -426.023 -11756.5 -269.129 -216.956 -280.754 -13308.5 GPRESSURE: 1610900 262.044 -423.949 -225.084 -353.865 487.032 -53.0392 -21.169 -174.73 -1139.1 PRESSAVG: 1610900 796.806 -51.947 28.2193 -51.947 374.839 12.501 23.9081 6.2511 -1115.38 GPRESSAVG: 1610900 791.593 -52.8683 16.8472 -45.9645 364.986 14.9477 24.9124 13.5934 -1114.72 ENERGY: 1610900 6422.6478 12326.8859 5082.1970 254.5565 -113281.2572 1114.0112 1.0998 0.0000 35052.3513 -53027.5078 307.1069 -88079.8591 -52849.3862 309.3907 -12236.7868 -130.0087 456056.7132 18.7556 13.9531 SMD 1611000 -21.1207 -7.31307 -10.4615 0 0 -18.792 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1611000 -11407.8 -168.949 -90.9536 -168.949 -11739.3 -237.197 -95.0595 -247.138 -13161.9 GPRESSURE: 1611000 598.864 -98.9372 -77.119 -215.225 396.708 -72.5175 -171.509 1.8445 -1030.09 PRESSAVG: 1611000 728.846 -103.64 -45.4723 -103.64 404.144 -63.0218 -46.7591 -75.0784 -1183.47 GPRESSAVG: 1611000 729.634 -101.959 -46.7102 -101.315 409.579 -57.3425 -41.66 -84.6944 -1181.02 TIMING: 1611000 CPU: 37481, 0.0232714/step Wall: 37481, 0.0232714/step, 28.3717 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1611000 6566.5840 12165.6327 5056.5769 254.0549 -113369.4657 1052.7489 1.7953 0.0000 35165.7949 -53106.2782 308.1008 -88272.0731 -52920.9027 309.1149 -12102.9597 -11.5078 455148.1878 -16.8267 -13.9347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1611000 WRITING COORDINATES TO DCD FILE AT STEP 1611000 WRITING COORDINATES TO RESTART FILE AT STEP 1611000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1611000 FINISHED WRITING RESTART VELOCITIES SMD 1611100 -21.6271 -7.35319 -10.3361 0 0 -27.5732 PRESSURE: 1611100 -11202.2 194.855 -83.0851 194.855 -12149 51.3725 -88.7045 39.2479 -13044.5 GPRESSURE: 1611100 896.831 87.7541 -57.5255 116.046 135.622 50.8015 54.0937 78.0124 -714.959 PRESSAVG: 1611100 842.631 -15.5077 -16.6844 -15.5077 254.68 9.01543 -21.4872 -2.16467 -1168.77 GPRESSAVG: 1611100 845.863 -11.5439 -14.107 -21.9282 254.024 -0.302931 -29.7801 -14.2837 -1160.92 ENERGY: 1611100 6435.1969 12121.6970 5038.3669 261.1945 -113506.3112 1203.7426 2.4808 0.0000 35290.4806 -53153.1519 309.1932 -88443.6325 -52963.1616 309.2474 -12131.9132 105.8314 455552.1919 -23.8184 -20.3443 SMD 1611200 -21.9291 -7.02181 -10.8589 0 -0 8.67937 PRESSURE: 1611200 -11176.7 -240.291 198.886 -240.291 -12050.8 313.713 184.429 310.099 -13213.8 GPRESSURE: 1611200 914.141 -215.707 205.757 -184.822 251.759 153.566 115.07 188.893 -946.339 PRESSAVG: 1611200 954.497 -69.7045 37.9112 -69.7045 157.458 38.3659 25.9228 28.747 -1058.4 GPRESSAVG: 1611200 961.517 -68.7123 45.9998 -59.8561 162.501 43.7857 27.4196 41.9853 -1067.99 ENERGY: 1611200 6466.9637 12138.7711 5069.0038 260.1365 -113755.6930 1311.2291 1.9564 0.0000 35303.5663 -53204.0661 309.3079 -88507.6324 -53014.0911 308.8307 -12147.1041 73.1868 455518.6526 17.8519 18.6769 SMD 1611300 -21.8796 -7.14357 -10.8875 0 -0 10.5974 PRESSURE: 1611300 -11323.5 158.316 14.2834 158.316 -11937.4 192.976 -0.97685 185.538 -13863.8 GPRESSURE: 1611300 809.753 -165.563 174.014 74.375 584.925 156.268 70.0877 81.6382 -1260.65 PRESSAVG: 1611300 921.81 69.6242 97.6632 69.6242 272.363 75.8124 83.5577 67.2725 -1119.49 GPRESSAVG: 1611300 919.997 72.2797 99.1333 61.6694 272.486 69.0589 89.7028 72.4903 -1119.41 ENERGY: 1611300 6443.8472 12296.9224 5026.7874 251.4232 -113481.7511 1140.3787 2.0072 0.0000 35184.4547 -53135.9303 308.2643 -88320.3850 -52944.8540 308.3564 -12374.9285 44.6749 455058.4361 24.8945 24.3595 SMD 1611400 -21.4222 -7.59929 -10.3376 0 0 -27.6813 PRESSURE: 1611400 -11239.5 156.846 -314.451 156.846 -12267.7 144.479 -324.64 139.95 -13635.7 GPRESSURE: 1611400 889.507 133.633 -180.221 55.948 135.539 -135.004 -141.149 128.943 -1314.07 PRESSAVG: 1611400 794.42 85.224 69.178 85.224 315.197 32.0004 58.5062 24.6956 -1086.39 GPRESSAVG: 1611400 792.601 75.6369 63.353 85.0413 320.611 36.4409 55.585 19.1687 -1091.2 ENERGY: 1611400 6379.6171 12181.7828 5032.2302 235.6672 -113456.4733 1128.7675 1.1838 0.0000 35174.3102 -53322.9145 308.1754 -88497.2247 -53137.9845 308.1933 -12380.9632 -96.3422 454574.6000 7.7430 7.3387 SMD 1611500 -21.614 -7.52125 -10.4153 0 0 -22.3506 PRESSURE: 1611500 -11748.1 127.187 -159.171 127.187 -12818.6 3.98934 -172.707 -9.57233 -13338.4 GPRESSURE: 1611500 530.448 56.7472 30.5258 144.807 -203.25 -224.975 24.588 -194.565 -1377.65 PRESSAVG: 1611500 888.609 145.889 49.1509 145.889 240.9 -8.39848 40.3293 -16.5382 -1140.69 GPRESSAVG: 1611500 877.664 142.64 53.0634 138.629 241.23 -9.5929 47.7849 -17.7678 -1138.41 ENERGY: 1611500 6314.5421 12406.3807 5038.9852 274.4228 -113681.6348 1152.9934 1.4264 0.0000 35174.9325 -53317.9517 308.1809 -88492.8842 -53129.7835 308.0549 -12634.9938 -350.1505 454835.6394 -3.7278 -6.5042 SMD 1611600 -22.2396 -6.84474 -10.587 0 0 -10.4904 PRESSURE: 1611600 -12052.9 -51.1581 -42.5613 -51.1581 -12264.7 -11.18 -57.6658 -35.1217 -13614.7 GPRESSURE: 1611600 671.003 -12.0522 88.352 124.872 81.1114 5.87121 -224.835 -194.438 -1346.81 PRESSAVG: 1611600 897.173 -6.88523 147.373 -6.88523 301.974 72.7919 132.648 51.8215 -1095.74 GPRESSAVG: 1611600 906.839 1.40021 145.266 -0.43945 295.986 77.4222 115.908 56.3608 -1092.21 ENERGY: 1611600 6389.6680 12258.7060 5019.1518 245.9093 -113539.6651 1010.0603 2.2829 0.0000 35151.6211 -53462.2658 307.9766 -88613.8869 -53274.9937 308.6551 -12644.0757 -198.2305 453583.5504 34.4677 36.8728 SMD 1611700 -21.6647 -7.06468 -10.5645 0 0 -12.1257 PRESSURE: 1611700 -11196.7 273.129 -35.4468 273.129 -11993.2 62.9783 -57.2678 43.3684 -13265.8 GPRESSURE: 1611700 1099.26 286.154 -58.4642 365.038 212.087 27.6642 73.4778 30.9741 -1092.21 PRESSAVG: 1611700 778.706 191.243 55.8667 191.243 187.153 52.9517 34.2274 29.8059 -1037.84 GPRESSAVG: 1611700 774.496 189.89 45.8199 184.07 189.288 48.5451 44.2843 26.3133 -1037.86 ENERGY: 1611700 6353.2491 12328.1838 5057.8270 245.1529 -113642.9403 1186.7229 2.8983 0.0000 34962.5710 -53506.3353 306.3203 -88468.9063 -53317.8636 308.1230 -12151.9025 73.0452 454360.9648 -23.9926 -24.6913 SMD 1611800 -21.3953 -7.20787 -10.326 0 0 -28.7639 PRESSURE: 1611800 -11365.4 367.639 -136.572 367.639 -11833.8 26.0346 -164.354 4.95772 -13122.1 GPRESSURE: 1611800 796.837 163.369 92.3809 -25.3256 682.537 9.25433 8.89829 -87.4475 -849.282 PRESSAVG: 1611800 700.51 147.394 28.6599 147.394 261.656 -32.3526 2.3977 -50.7324 -885.084 GPRESSAVG: 1611800 686.351 136.608 38.2754 160.137 271.893 -34.3719 1.52237 -43.6495 -888.816 ENERGY: 1611800 6371.8858 12160.3114 5077.5919 264.3823 -113605.2637 1150.4170 2.8268 0.0000 35052.8530 -53524.9955 307.1113 -88577.8485 -53336.8165 307.9815 -12107.1214 210.0304 454311.6980 25.6939 23.1427 SMD 1611900 -21.7804 -7.50306 -9.93944 0 0 -55.6917 PRESSURE: 1611900 -11650.7 326.574 90.5741 326.574 -12336.5 517.066 77.2536 497.057 -13071.9 GPRESSURE: 1611900 267.556 222.743 -25.7084 239.056 253.212 294.703 110.542 235.883 -777.4 PRESSAVG: 1611900 658.418 192.104 10.4013 192.104 382.474 69.8604 -8.3069 46.8324 -993.841 GPRESSAVG: 1611900 670.391 193.18 7.93738 182.526 373.579 63.7031 -17.356 45.6038 -991.996 ENERGY: 1611900 6384.1988 12229.8732 5080.3614 269.6553 -113516.3254 1150.3490 2.2730 0.0000 34923.3672 -53476.2475 305.9768 -88399.6147 -53296.7445 307.0027 -12353.0353 -85.5440 455096.4325 15.6840 17.3250 SMD 1612000 -21.8547 -7.5244 -10.0718 0 0 -46.5665 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1612000 -11271 308.79 43.8546 308.79 -12092.9 10.4334 33.6997 -10.3336 -12713.3 GPRESSURE: 1612000 662.957 232.303 -81.0193 185.953 225.63 18.9234 29.5055 -71.6886 -766.92 PRESSAVG: 1612000 695.472 205.363 47.474 205.363 252.773 94.2266 37.7873 76.9309 -969.409 GPRESSAVG: 1612000 700.596 210.216 40.3315 199.34 249.75 91.2611 43.2407 78.0671 -971.979 TIMING: 1612000 CPU: 37504.4, 0.023392/step Wall: 37504.4, 0.023392/step, 28.5122 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1612000 6359.5521 12349.9495 5039.0181 251.4034 -113632.1413 1100.0819 2.4617 0.0000 35052.1855 -53477.4891 307.1054 -88529.6746 -53285.5890 307.9684 -12025.7147 40.5555 454703.8534 -7.0545 -7.2111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1612000 WRITING COORDINATES TO DCD FILE AT STEP 1612000 WRITING COORDINATES TO RESTART FILE AT STEP 1612000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1612000 FINISHED WRITING RESTART VELOCITIES SMD 1612100 -21.7671 -7.17135 -10.3553 0 0 -26.9381 PRESSURE: 1612100 -11533.8 -19.4591 243.332 -19.4591 -12308.4 -42.9967 231.237 -51.2782 -13496.1 GPRESSURE: 1612100 527.837 7.4026 235.389 -142.55 156.757 -27.6485 250.136 1.73638 -1415.49 PRESSAVG: 1612100 756.303 110.973 116.128 110.973 288.304 -50.1028 106.419 -65.0298 -995.607 GPRESSAVG: 1612100 749.759 123.757 113.758 114.116 285.643 -41.0115 106.527 -65.5985 -996.482 ENERGY: 1612100 6411.0307 12182.4526 5023.0506 254.8807 -113647.3661 1173.6186 0.9523 0.0000 35126.0086 -53475.3719 307.7522 -88601.3805 -53291.7997 307.9900 -12446.0991 -243.6332 454582.4054 16.3332 12.9730 SMD 1612200 -21.7818 -7.29918 -10.4278 0 0 -21.9669 PRESSURE: 1612200 -11710.6 313.506 101.865 313.506 -11871.4 -49.874 76.5885 -58.6525 -13147 GPRESSURE: 1612200 287.571 16.2298 34.684 55.3929 346.286 -83.6245 95.8893 22.3118 -1040.13 PRESSAVG: 1612200 696.142 155.877 96.1298 155.877 388.301 -42.3298 77.209 -52.3559 -1060.48 GPRESSAVG: 1612200 692.04 146.109 104.348 163.471 387.757 -49.3899 85.3606 -52.0726 -1048.66 ENERGY: 1612200 6347.8503 12297.1551 5009.8244 232.5071 -113630.3153 1149.3007 2.3999 0.0000 35059.8150 -53531.4628 307.1723 -88591.2778 -53347.7229 307.7138 -12243.0147 -135.4231 454465.3921 7.9861 10.3772 LDB: ============= START OF LOAD BALANCING ============== 37553.4 LDB: ============== END OF LOAD BALANCING =============== 37553.4 SMD 1612300 -21.9544 -7.33098 -10.5359 0 0 -14.5307 PRESSURE: 1612300 -11660.5 216.67 170.816 216.67 -11158.1 1.75026 150.592 -13.612 -13015.8 GPRESSURE: 1612300 588.523 290.687 -48.5838 270.464 683.182 -44.0971 -127.327 -48.1629 -834.625 PRESSAVG: 1612300 642.487 152.291 139.167 152.291 463.008 -61.9666 118.931 -74.7342 -1092.86 GPRESSAVG: 1612300 659.151 146.049 137.535 148.916 466.828 -51.2895 115.04 -80.7477 -1097.93 ENERGY: 1612300 6278.5477 12257.0223 5038.8527 257.1183 -113945.2321 1385.0594 2.8852 0.0000 35166.0555 -53559.6910 308.1031 -88725.7464 -53366.6237 307.6336 -11944.7755 145.6932 454184.8553 4.2111 9.3508 LDB: ============= START OF LOAD BALANCING ============== 37555.8 LDB: TIME 37555.8 LOAD: AVG 1.53879 MAX 1.6088 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25725 LDB: TIME 37555.8 LOAD: AVG 1.53879 MAX 1.6088 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25725 LDB: ============== END OF LOAD BALANCING =============== 37555.8 SMD 1612400 -21.9283 -6.95955 -10.6868 0 0 -4.10993 PRESSURE: 1612400 -11601.5 -305.929 189.294 -305.929 -12080.5 19.0725 176.296 8.72164 -13622.6 GPRESSURE: 1612400 421.334 -64.9192 13.8386 -90.9327 190.373 -82.6995 48.2332 -160.267 -1411.85 PRESSAVG: 1612400 694.592 95.34 -38.7337 95.34 488.181 -156.893 -56.0498 -169.351 -1086.27 GPRESSAVG: 1612400 689.442 102.862 -38.4685 89.2545 483.552 -157.603 -52.6869 -157.753 -1088.6 ENERGY: 1612400 6321.0764 12248.3689 5039.1360 254.1366 -113764.4925 1176.9756 2.9606 0.0000 35148.3301 -53573.5084 307.9478 -88721.8385 -53388.1360 307.1468 -12434.8632 -266.7148 455795.2927 32.1689 28.1300 SMD 1612500 -21.9126 -6.91433 -11.064 0 -0 22.0229 PRESSURE: 1612500 -11185.3 -94.3777 -185.595 -94.3777 -11521.8 -304.492 -191.566 -320.122 -13313.9 GPRESSURE: 1612500 1158.35 51.8311 80.9727 123.923 744.634 -135.156 -66.1649 -395.694 -824.336 PRESSAVG: 1612500 699.426 59.1711 24.9444 59.1711 500.404 -71.3458 17.1638 -86.2576 -1222.07 GPRESSAVG: 1612500 699.459 57.0124 29.9883 66.8539 504.678 -78.7825 20.6548 -89.8637 -1216.94 ENERGY: 1612500 6339.9993 12239.3791 5046.7464 243.9665 -114030.5737 1619.3815 3.7502 0.0000 35003.4735 -53533.8773 306.6787 -88537.3508 -53353.9268 307.8226 -12007.0215 359.5510 454525.1121 -7.4141 -4.2663 SMD 1612600 -22.0469 -7.219 -11.1284 0 -0 26.427 PRESSURE: 1612600 -11664.5 23.4592 -333.998 23.4592 -11327.6 -402.948 -335.119 -431.225 -13552 GPRESSURE: 1612600 495.19 26.7844 -94.1244 -51.4447 615.646 -347.696 -111.137 -368.397 -1272.91 PRESSAVG: 1612600 680.373 54.8233 -101.55 54.8233 479.825 -137.464 -103.187 -160.496 -1135.73 GPRESSAVG: 1612600 677.259 58.0915 -103.147 55.9391 474.93 -126.804 -103.522 -171.225 -1137.7 ENERGY: 1612600 6332.1294 12025.4139 5054.8024 242.4502 -113409.1342 1022.4932 4.1487 0.0000 35217.7670 -53509.9294 308.5562 -88727.6964 -53315.9628 307.9182 -12181.3996 -54.0253 456178.8804 8.1552 4.8285 SMD 1612700 -21.4417 -6.89368 -10.7124 0 0 -2.54196 PRESSURE: 1612700 -11693.3 -40.9542 89.0669 -40.9542 -11898 -230.697 84.32 -253.969 -13428.2 GPRESSURE: 1612700 485.952 51.7143 158.096 -90.83 280.583 -91.0575 134.378 -381.06 -1070.69 PRESSAVG: 1612700 689.889 42.3017 50.7918 42.3017 315.75 -229.901 45.0348 -260.929 -1010.65 GPRESSAVG: 1612700 693.047 39.1971 46.6909 53.0809 313.373 -228.855 38.4976 -246.645 -1014.82 ENERGY: 1612700 6389.6653 12192.2037 5012.6908 236.5579 -113752.6085 1351.9759 3.8151 0.0000 35073.1750 -53492.5249 307.2893 -88565.6999 -53303.0251 307.5043 -12339.8510 -101.3841 455202.6920 -1.6694 -2.8003 SMD 1612800 -21.515 -6.96583 -10.5403 0 0 -14.5688 PRESSURE: 1612800 -11160.6 -109.544 -310.369 -109.544 -11877.1 -152.027 -306.944 -158.832 -13418.8 GPRESSURE: 1612800 877.998 -105.417 -267.5 -131.1 367.78 -149.243 -104.246 -153.48 -1199.45 PRESSAVG: 1612800 814.87 41.5153 32.4353 41.5153 365.729 -178.724 30.4917 -191.479 -1118.54 GPRESSAVG: 1612800 810.32 39.7935 35.6015 28.5244 379.278 -186.79 35.8491 -200.535 -1113.36 ENERGY: 1612800 6374.2003 12217.8725 5007.2292 267.9288 -113578.6962 1077.6915 1.9251 0.0000 35145.6948 -53486.1539 307.9247 -88631.8487 -53300.5636 308.3293 -12152.1738 15.4426 455260.2498 20.6854 25.4135 SMD 1612900 -21.757 -7.24404 -10.365 0 0 -26.8206 PRESSURE: 1612900 -11448.7 321.057 1.22621 321.057 -12357.8 -366.154 5.8032 -363.85 -13510.6 GPRESSURE: 1612900 648.233 106.188 2.44627 315.393 -118.092 -160.658 105.522 -173.091 -1339.38 PRESSAVG: 1612900 687.175 34.9781 70.6321 34.9781 395.293 -88.1674 72.5048 -91.6907 -1126.83 GPRESSAVG: 1612900 680.063 29.089 67.1962 43.3468 383.756 -84.4361 63.9897 -92.2037 -1124.07 ENERGY: 1612900 6512.0288 12136.5198 5034.8157 238.1965 -113487.2652 1105.8896 2.2301 0.0000 34963.5493 -53494.0355 306.3289 -88457.5847 -53314.2290 307.5145 -12439.0659 -269.7446 455888.1026 -14.7887 -20.0824 SMD 1613000 -21.7677 -7.00756 -10.3953 0 0 -24.7849 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1613000 -11333.4 308.611 -11.6185 308.611 -12014.9 -458.133 -9.02885 -460.619 -13216.5 GPRESSURE: 1613000 1167.69 211.584 76.8767 333.315 488.692 -269.996 46.0036 -311.594 -771.215 PRESSAVG: 1613000 765.83 157.898 64.5983 157.898 331.405 -132.524 69.091 -130.35 -1051.41 GPRESSAVG: 1613000 767.319 166.48 67.2856 150.926 329.123 -135.866 68.212 -134.698 -1054.11 TIMING: 1613000 CPU: 37527.7, 0.0233046/step Wall: 37527.7, 0.0233046/step, 28.3992 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1613000 6466.3679 12153.8295 5068.7807 252.0594 -113630.6394 1153.7799 0.2807 0.0000 35042.5095 -53493.0318 307.0207 -88535.5412 -53306.2258 308.0050 -12188.2634 295.0563 454790.8640 15.2760 14.1105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1613000 WRITING COORDINATES TO DCD FILE AT STEP 1613000 WRITING COORDINATES TO RESTART FILE AT STEP 1613000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1613000 FINISHED WRITING RESTART VELOCITIES SMD 1613100 -21.3729 -6.83793 -10.3922 0 0 -25.0652 PRESSURE: 1613100 -11236.1 329.279 483.629 329.279 -12129.6 -330.257 465.205 -342.835 -13302.7 GPRESSURE: 1613100 902.258 142.427 498.129 368.57 197.243 -267.104 238.869 -287.955 -936.513 PRESSAVG: 1613100 783.72 -0.662864 115.533 -0.662864 315.063 -172.006 108.923 -180.44 -1123.96 GPRESSAVG: 1613100 795.017 4.84912 118.706 -4.8534 319.217 -167.655 104.655 -175.812 -1131.16 ENERGY: 1613100 6505.6105 12022.6696 5031.2769 248.7352 -113876.5435 1385.5752 1.8933 0.0000 35215.0286 -53465.7542 308.5322 -88680.7828 -53282.0193 308.0863 -12222.8213 54.3295 454433.6130 -8.3915 -5.6432 SMD 1613200 -21.2958 -7.17804 -10.5374 0 0 -15.0494 PRESSURE: 1613200 -11410.6 -8.79518 121.175 -8.79518 -11845.2 -259.235 109.177 -273.714 -12844.3 GPRESSURE: 1613200 714.298 102.678 148.564 288.857 459.451 -202.147 127.026 -276.376 -769.524 PRESSAVG: 1613200 719.293 26.7699 276.388 26.7699 258.101 -77.9461 263.261 -91.862 -1001.99 GPRESSAVG: 1613200 716.264 22.2443 274.391 36.8769 265.392 -80.3317 271.669 -91.9898 -1011.95 ENERGY: 1613200 6376.7335 12231.2299 5064.3172 221.8033 -113502.2869 1290.7164 1.6258 0.0000 34836.9221 -53478.9388 305.2194 -88315.8609 -53299.9051 307.5246 -12033.3557 134.7416 455910.3756 -8.1996 -10.0973 SMD 1613300 -21.2565 -7.13568 -10.4977 0 0 -17.8802 PRESSURE: 1613300 -11241.5 76.2979 223.717 76.2979 -11905 -311.116 216.474 -322.714 -13451.4 GPRESSURE: 1613300 1144.73 37.2039 178.594 -29.4499 615.002 -236.588 397.335 -422.673 -1113.72 PRESSAVG: 1613300 751.569 58.1947 83.6583 58.1947 328.489 -49.7165 72.296 -65.4457 -1066.41 GPRESSAVG: 1613300 759.614 58.4211 81.4726 54.7071 321.628 -48.3138 67.5012 -61.2996 -1056.07 ENERGY: 1613300 6470.1148 12269.8472 5040.5091 243.9667 -114008.5633 1335.0397 2.0274 0.0000 35136.7485 -53510.3100 307.8463 -88647.0584 -53329.4279 307.5567 -12199.3006 215.3357 455017.0181 4.5503 8.3908 SMD 1613400 -21.6281 -7.04643 -10.4716 0 0 -19.7594 PRESSURE: 1613400 -11975.9 234.83 118.829 234.83 -12227.2 -94.9428 117.703 -111.869 -13518.5 GPRESSURE: 1613400 540.832 160 87.3037 193.341 -162.985 -179.506 79.5409 -234.876 -1713.76 PRESSAVG: 1613400 773.764 169.859 128.644 169.859 233.676 -118.86 124.631 -131.732 -1100.19 GPRESSAVG: 1613400 765.286 170.112 125.678 161.988 228.408 -119.655 135.09 -130.109 -1099.17 ENERGY: 1613400 6548.2512 12171.7331 5037.8203 255.0703 -113503.4629 1069.1112 1.2041 0.0000 34911.7456 -53508.5271 305.8750 -88420.2728 -53323.9908 307.5456 -12573.8825 -445.3042 455998.7469 -30.9162 -35.1592 SMD 1613500 -21.8306 -6.72052 -10.6605 0 0 -6.70221 PRESSURE: 1613500 -11106.1 19.9982 -92.538 19.9982 -11891.5 51.3213 -95.1428 43.5799 -12874.1 GPRESSURE: 1613500 1179.97 99.623 -30.2448 58.584 418.863 30.1535 80.0524 -10.692 -874.958 PRESSAVG: 1613500 756.558 61.8562 71.5791 61.8562 239.982 -40.7219 72.862 -55.6259 -995.991 GPRESSAVG: 1613500 754.733 58.7045 73.8818 73.4785 238.951 -39.7703 67.4381 -60.6929 -998.146 ENERGY: 1613500 6404.9535 12218.6417 5013.9468 247.3944 -114050.0595 1458.5073 0.9589 0.0000 35180.0817 -53525.5752 308.2260 -88705.6568 -53334.2910 307.7379 -11957.2024 241.2907 455052.0663 0.1830 -1.4871 SMD 1613600 -21.9175 -6.6081 -10.674 0 0 -5.83742 PRESSURE: 1613600 -11236.8 191.179 126.394 191.179 -11955.3 -63.9348 125.603 -76.4686 -12872.4 GPRESSURE: 1613600 813.922 135.328 189.043 168.789 327.808 46.4035 164.706 -43.122 -1003.13 PRESSAVG: 1613600 732.653 79.7006 127.641 79.7006 320.283 -65.3523 127.773 -74.4162 -1083.39 GPRESSAVG: 1613600 734.232 85.5312 131.161 74.1602 324.894 -73.0765 124.27 -77.9404 -1080.17 ENERGY: 1613600 6420.0523 12089.9308 4981.5016 245.0594 -113672.4579 1295.9739 0.7354 0.0000 35095.4288 -53543.7757 307.4843 -88639.2045 -53348.8299 307.8308 -12021.5439 46.1992 455636.2653 -10.1526 -7.0151 SMD 1613700 -22.3119 -6.96979 -10.583 0 0 -12.227 PRESSURE: 1613700 -10959.3 184.317 178.262 184.317 -11650.9 -57.9548 185.056 -70.109 -12418.2 GPRESSURE: 1613700 1252.96 78.9434 26.6418 58.9586 514.007 100.662 190.673 150.862 -539.179 PRESSAVG: 1613700 719.195 93.3341 116.898 93.3341 307.514 -133.525 122.619 -146.009 -1033.14 GPRESSAVG: 1613700 718.1 83.1804 120.468 91.2061 310.615 -128.189 118.336 -140.971 -1033.69 ENERGY: 1613700 6446.7594 12081.2862 5021.2618 248.1283 -113970.8587 1540.2760 0.8072 0.0000 35150.9660 -53481.3737 307.9709 -88632.3398 -53296.5149 308.4002 -11676.1479 409.2626 454690.3870 -2.1435 -1.6587 SMD 1613800 -22.5019 -7.07965 -10.6472 0 0 -7.8389 PRESSURE: 1613800 -11619.9 100.324 6.82474 100.324 -12220.9 246.443 6.35651 230.361 -13443.4 GPRESSURE: 1613800 553.501 83.6863 106.788 96.6614 -58.6356 3.5075 188.083 96.5855 -1532.13 PRESSAVG: 1613800 754.328 140.283 20.8947 140.283 314.772 3.26616 23.1918 -9.42656 -937.935 GPRESSAVG: 1613800 752.111 144.474 16.5365 149.515 310.416 9.63736 26.8616 -11.518 -933.358 ENERGY: 1613800 6491.7126 12208.5633 5032.9623 261.2156 -113631.8339 1092.6358 1.3388 0.0000 35086.3268 -53457.0786 307.4046 -88543.4054 -53275.0324 307.8495 -12428.0653 -345.7538 456173.5497 43.7219 43.0565 SMD 1613900 -22.5445 -7.35098 -10.6215 0 0 -9.69146 PRESSURE: 1613900 -11544.5 202.403 -2.65094 202.403 -11752.6 -193.908 9.1975 -212.873 -13199.2 GPRESSURE: 1613900 819.997 198.6 44.6843 95.2019 687.378 -219.368 230.892 21.7296 -1159.37 PRESSAVG: 1613900 707.189 161.851 44.3705 161.851 248.973 -154.034 48.6917 -172.185 -1074.89 GPRESSAVG: 1613900 717.315 156.177 35.5357 143.614 263.619 -164.975 44.2836 -166.007 -1077.56 ENERGY: 1613900 6360.8609 12093.3160 5035.7631 241.5561 -113454.4714 1241.4349 1.5627 0.0000 35096.6963 -53383.2815 307.4954 -88479.9778 -53197.6576 307.6150 -12165.4449 116.0004 455133.0338 -39.5774 -32.2092 SMD 1614000 -22.657 -7.12905 -10.6598 0 0 -7.09901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1614000 -11313 222.897 144.808 222.897 -12028.2 95.1479 144.089 67.4687 -13642.6 GPRESSURE: 1614000 923.588 276.896 103.001 255.457 511.22 19.1434 56.8175 18.3401 -1019.1 PRESSAVG: 1614000 834.456 224.896 24.5842 224.896 166.101 -172.466 32.6353 -197.057 -999.592 GPRESSAVG: 1614000 830.442 227.74 30.5428 231.46 160.434 -165.871 42.2244 -200.202 -1002.84 TIMING: 1614000 CPU: 37550.9, 0.0232687/step Wall: 37550.9, 0.0232687/step, 28.349 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1614000 6439.5494 12238.1632 5009.3374 256.7036 -113685.4977 1386.8027 1.7368 0.0000 34985.7839 -53367.4207 306.5237 -88353.2045 -53181.1115 308.1036 -12327.9527 138.5699 454488.2194 0.3215 -3.9880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1614000 WRITING COORDINATES TO DCD FILE AT STEP 1614000 WRITING COORDINATES TO RESTART FILE AT STEP 1614000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1614000 FINISHED WRITING RESTART VELOCITIES SMD 1614100 -22.6372 -7.22683 -10.4422 0 0 -22.2895 PRESSURE: 1614100 -11889.1 288.05 314.431 288.05 -12342.3 11.019 312.043 -11.0684 -13419.4 GPRESSURE: 1614100 260.059 333.124 204.944 362.416 81.2512 -124.825 86.1932 -55.0623 -1221.88 PRESSAVG: 1614100 657.76 159.513 26.4416 159.513 355.012 -216.981 23.87 -242.714 -1065.12 GPRESSAVG: 1614100 649.213 166.836 26.723 156.729 348.359 -216.195 12.362 -239.856 -1066.72 ENERGY: 1614100 6419.5181 12284.7952 5052.1844 246.5582 -113443.9829 1138.7229 1.7310 0.0000 34986.6785 -53313.7947 306.5315 -88300.4731 -53131.2767 307.7996 -12550.2680 -293.5230 455666.8443 -17.4490 -23.0478 SMD 1614200 -22.2506 -7.33807 -10.7132 0 0 -3.53221 PRESSURE: 1614200 -11510.6 451.326 -242.694 451.326 -11664.2 -112.633 -262.043 -122.248 -13110.2 GPRESSURE: 1614200 637.206 297.773 -145.896 131.531 447.23 -238.362 -44.5886 -64.3201 -1104.88 PRESSAVG: 1614200 689 145.564 18.7757 145.564 346.929 -120.798 8.04797 -135.425 -982.655 GPRESSAVG: 1614200 689.132 144.981 24.5351 156.4 344.024 -125.585 9.66872 -135.46 -980.154 ENERGY: 1614200 6365.0979 12246.1630 4989.1395 269.5761 -113399.6851 1173.6491 2.6406 0.0000 35132.5569 -53220.8619 307.8096 -88353.4188 -53036.8622 307.8311 -12094.9984 -6.8143 456179.7064 17.7582 17.6673 SMD 1614300 -22.1049 -6.90713 -11.4189 0 -0 45.4303 PRESSURE: 1614300 -11869.4 229.472 -34.7197 229.472 -11934.4 -36.6998 -42.8553 -47.957 -13248.4 GPRESSURE: 1614300 276.537 175.664 -130.552 121.22 93.0493 -81.3892 19.2599 -44.4391 -1271.86 PRESSAVG: 1614300 688.252 198.244 -13.2653 198.244 239.176 -109.942 -24.8614 -117.245 -974.879 GPRESSAVG: 1614300 691.174 199.332 -14.8984 186.037 249.379 -118.296 -12.6899 -114.233 -978.736 ENERGY: 1614300 6389.9667 12190.6448 5057.6499 265.7426 -113372.8869 1022.3416 1.1250 0.0000 35240.3552 -53205.0610 308.7541 -88445.4162 -53015.7023 308.3974 -12350.7276 -300.7579 455240.9985 -15.8168 -12.7279 SMD 1614400 -21.7389 -6.75601 -10.9306 0 -0 11.4352 PRESSURE: 1614400 -11517.1 272.945 52.3963 272.945 -12015.7 -26.2976 36.8452 -44.3504 -13170.4 GPRESSURE: 1614400 735.475 72.8985 -16.9196 2.52816 460.48 -127.669 -115.33 -52.4059 -1060.66 PRESSAVG: 1614400 743.544 209.023 -33.9655 209.023 449.615 -215.191 -46.209 -229.641 -1120.43 GPRESSAVG: 1614400 741.79 202.753 -39.7725 217.546 448.866 -208.813 -58.738 -244.134 -1115.65 ENERGY: 1614400 6358.6322 12226.3500 5041.6900 249.6145 -114007.0045 1490.4882 2.5843 0.0000 35330.3853 -53307.2600 309.5429 -88637.6453 -53118.5584 308.7895 -12234.3863 45.0990 454145.1345 24.2431 25.0023 SMD 1614500 -21.6824 -7.49094 -10.1788 0 0 -40.8652 PRESSURE: 1614500 -11426 488.147 230.233 488.147 -12406.6 38.34 229.063 28.3053 -13518.3 GPRESSURE: 1614500 820.974 138.347 187.198 142.66 272.361 -160.133 71.7258 -32.8007 -1325.78 PRESSAVG: 1614500 792.475 189.031 40.761 189.031 323.871 -181.985 29.6063 -194.966 -1156.36 GPRESSAVG: 1614500 797.558 176.95 46.94 189.762 320.551 -180.403 35.3129 -181.627 -1161.09 ENERGY: 1614500 6543.1442 12189.4857 5024.4087 255.3900 -113707.5546 1288.4394 1.5938 0.0000 35113.4459 -53291.6468 307.6422 -88405.0928 -53104.2721 308.8521 -12450.3326 -77.4816 454225.6852 -13.3375 -14.3288 SMD 1614600 -21.5932 -7.63771 -10.2775 0 0 -34.0824 PRESSURE: 1614600 -11258.8 255.723 -23.4444 255.723 -11765.3 -151.989 -23.8314 -166.954 -13914.8 GPRESSURE: 1614600 845.501 291.615 18.4127 312.489 485.881 -321.137 -60.918 -165.98 -1764.11 PRESSAVG: 1614600 802.772 166.621 131.13 166.621 459.549 -91.3499 133.931 -100.548 -1317.72 GPRESSAVG: 1614600 794.259 174.454 139.372 155.099 450.124 -94.8158 134.591 -105.088 -1306.41 ENERGY: 1614600 6418.2022 12229.4503 4996.7917 250.1347 -113478.6534 1172.1462 2.4338 0.0000 35134.7297 -53274.7647 307.8287 -88409.4945 -53088.8906 308.0210 -12312.9875 -144.2422 454277.3169 -18.4663 -20.6768 SMD 1614700 -22.3258 -7.5461 -10.6979 0 0 -4.94138 PRESSURE: 1614700 -11965.5 256.159 30.9377 256.159 -11627.6 -69.3337 45.5596 -81.7972 -13060.6 GPRESSURE: 1614700 344.472 436.352 -15.6041 193.621 454.204 -188.682 2.50306 -25.7353 -1226.67 PRESSAVG: 1614700 721.121 -30.8548 56.6483 -30.8548 405.441 -114.792 66.7077 -124.876 -1058.58 GPRESSAVG: 1614700 729.003 -22.9883 40.5633 -27.5999 411.203 -109.565 69.7634 -122.291 -1063.24 ENERGY: 1614700 6464.8245 12201.5592 5014.6550 236.0693 -113126.2958 972.9380 3.0733 0.0000 34896.2545 -53336.9220 305.7393 -88233.1766 -53153.7348 308.3767 -12217.8997 -142.6640 456021.5257 22.6620 25.6554 SMD 1614800 -22.3182 -6.86334 -10.725 0 0 -3.12666 PRESSURE: 1614800 -11377.2 90.131 45.0738 90.131 -12253 -119.556 55.8424 -122.397 -12966.6 GPRESSURE: 1614800 788.137 5.65159 -3.57987 110.64 153.033 -270.946 -82.9473 -168.492 -734.562 PRESSAVG: 1614800 690.036 101.919 36.7815 101.919 354.788 49.8605 50.5322 45.2438 -1114.34 GPRESSAVG: 1614800 689.909 94.1768 37.2215 111.627 357.269 50.0402 48.6092 37.6613 -1111.85 ENERGY: 1614800 6370.1159 12091.9178 5089.8662 234.2559 -113856.8782 1418.4335 2.4860 0.0000 35295.0630 -53354.7399 309.2334 -88649.8029 -53159.1481 307.5427 -12198.9249 68.8697 454971.1146 -23.1727 -21.5579 SMD 1614900 -21.7614 -6.97283 -10.4925 0 0 -19.3485 PRESSURE: 1614900 -10813.4 -160.812 238.673 -160.812 -11791.7 -162.322 246.844 -178.915 -12920.1 GPRESSURE: 1614900 1001.17 -51.8839 33.575 -77.5784 338.274 -111.907 145.164 -194.528 -709.285 PRESSAVG: 1614900 656.531 45.4607 109.843 45.4607 361.233 -44.089 117.639 -56.3213 -1066.64 GPRESSAVG: 1614900 652.797 47.3653 115.988 37.3432 358.447 -59.0187 108.789 -55.2842 -1059.93 ENERGY: 1614900 6408.0419 12186.1922 5041.3376 240.0722 -113747.7402 1395.4607 1.4510 0.0000 35104.4249 -53370.7596 307.5631 -88475.1846 -53190.4785 308.1500 -11841.7457 210.0517 455561.6994 -16.2918 -16.2273 SMD 1615000 -21.2596 -7.12159 -10.089 0 0 -47.4507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1615000 -11355.6 73.5924 -230.485 73.5924 -12206.2 177.608 -238.199 167.902 -13380.1 GPRESSURE: 1615000 786.393 68.6523 -151.178 -15.5806 353.558 166.334 -48.6283 94.5773 -1259.67 PRESSAVG: 1615000 720.881 55.0285 18.5792 55.0285 346.22 9.44 18.347 -5.7286 -995.694 GPRESSAVG: 1615000 730.108 46.6877 21.1681 56.0321 344.354 15.6942 26.8943 -5.12366 -1002.45 TIMING: 1615000 CPU: 37574.3, 0.0233638/step Wall: 37574.3, 0.0233638/step, 28.4584 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1615000 6509.7768 12227.3451 5044.0863 246.5786 -113395.2094 1153.9752 0.6087 0.0000 34986.4591 -53226.3797 306.5296 -88212.8387 -53046.8213 307.5244 -12313.9620 -39.9060 456046.0905 23.8023 24.0033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1615000 WRITING COORDINATES TO DCD FILE AT STEP 1615000 WRITING COORDINATES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART VELOCITIES SMD 1615100 -21.3148 -7.44532 -10.103 0 0 -46.5486 PRESSURE: 1615100 -12031.7 438.301 -445.972 438.301 -12040.5 419.369 -455.251 411.167 -13342.7 GPRESSURE: 1615100 357.109 183.84 -199.873 83.2793 204.352 326.397 -313.91 141.502 -1298.35 PRESSAVG: 1615100 641.082 95.0265 20.2777 95.0265 297.832 -45.7616 9.45618 -52.8694 -966.235 GPRESSAVG: 1615100 645.635 106.45 13.5345 91.1007 293.963 -42.8814 6.97628 -51.4667 -970.926 ENERGY: 1615100 6543.6004 12365.0717 5046.9853 251.3742 -113196.4305 966.5799 0.5569 0.0000 34854.4403 -53167.8219 305.3729 -88022.2622 -52982.9926 307.5534 -12471.6335 -245.6292 455341.9952 -9.1072 -10.4429 SMD 1615200 -21.723 -7.54532 -10.4076 0 0 -25.4552 PRESSURE: 1615200 -11601.4 120.861 -264.862 120.861 -12115.4 145.386 -259.381 134.094 -13643.5 GPRESSURE: 1615200 654.78 4.38203 -15.5899 189.373 105.681 34.967 -77.8559 59.0846 -1476.85 PRESSAVG: 1615200 643.674 105.341 76.5939 105.341 448.959 43.9796 74.4424 36.8066 -1094.69 GPRESSAVG: 1615200 632.974 106.226 80.2699 113.825 450.891 35.997 77.4889 45.671 -1085.23 ENERGY: 1615200 6409.7526 12209.3310 5047.2415 270.6550 -113496.5717 983.5657 0.3680 0.0000 35369.9195 -53205.7384 309.8892 -88575.6579 -53014.5860 308.5917 -12453.4334 -238.7965 454494.4231 -0.6843 -0.4553 SMD 1615300 -21.8345 -7.26053 -10.976 0 -0 13.9655 PRESSURE: 1615300 -11451.6 148.805 -391.576 148.805 -11733.1 -58.5673 -389.415 -71.2705 -13583.1 GPRESSURE: 1615300 1044.28 42.5827 -165.852 136.626 283.607 -2.5908 -175.125 -0.0676008 -1228.64 PRESSAVG: 1615300 695.116 146.506 24.7482 146.506 262.844 -86.6897 27.9815 -97.802 -985.954 GPRESSAVG: 1615300 694.204 151.949 27.7579 136.885 261.245 -77.2341 21.6772 -103.393 -991.433 ENERGY: 1615300 6384.6917 12154.6066 4989.7488 255.2064 -113455.9577 1236.4586 1.0603 0.0000 35214.6268 -53219.5585 308.5287 -88434.1853 -53018.7810 309.2042 -12255.9117 33.0833 455686.5011 -9.3310 -11.9950 SMD 1615400 -21.9595 -6.57693 -10.4915 0 0 -19.7699 PRESSURE: 1615400 -11751.9 230.103 -83.6282 230.103 -11802.1 -211.473 -86.1164 -220.448 -13801 GPRESSURE: 1615400 683.066 162.109 85.6433 196.223 421.194 -203.954 -58.0388 -143.729 -1320.75 PRESSAVG: 1615400 739.078 64.8016 51.4171 64.8016 298.908 -18.1946 51.7671 -30.0978 -1112.54 GPRESSAVG: 1615400 742.187 54.442 46.356 65.8641 299.05 -27.8481 57.7147 -23.6656 -1121.19 ENERGY: 1615400 6460.8550 12291.3351 5032.4085 273.3423 -113753.6802 1320.8184 1.3446 0.0000 35196.0457 -53177.5304 308.3659 -88373.5762 -52990.0733 308.9057 -12451.6818 -72.1637 454732.2219 -24.8528 -26.6509 SMD 1615500 -22.1544 -6.33104 -10.2027 0 0 -39.9034 PRESSURE: 1615500 -11091.2 -219.44 -49.5448 -219.44 -11771 -251.004 -56.6636 -259.608 -13139.6 GPRESSURE: 1615500 1247.21 -105.08 -49.7366 -204.487 518.3 101.918 -270.085 -145.108 -510.106 PRESSAVG: 1615500 711.549 145.979 51.2338 145.979 373.068 -27.6255 48.5766 -35.5625 -1184.3 GPRESSAVG: 1615500 707.793 153.31 49.9129 140.775 374.308 -17.4858 50.0181 -48.597 -1171.45 ENERGY: 1615500 6569.7011 12120.9256 5022.9264 250.7648 -113534.0897 1190.5956 0.7503 0.0000 35253.7181 -53124.7077 308.8712 -88378.4258 -52944.9532 309.6938 -12000.6280 418.4693 453449.4416 -33.2260 -29.7829 SMD 1615600 -21.9873 -6.67165 -10.81 0 -0 2.2226 PRESSURE: 1615600 -12200.3 400.677 234.85 400.677 -12220.3 -283.598 216.252 -294.518 -14113.6 GPRESSURE: 1615600 177.896 336.298 61.5213 322.378 19.6777 -137.541 104.854 -190.113 -1751.46 PRESSAVG: 1615600 820.804 34.8435 8.99002 34.8435 281.626 -192.052 -2.22171 -199.653 -1117.17 GPRESSAVG: 1615600 816.167 33.3273 13.1508 45.9979 282.84 -194.446 -16.0521 -192.489 -1117.95 ENERGY: 1615600 6568.0627 12166.0398 5042.8903 238.5264 -113287.8833 879.9968 2.2200 0.0000 35199.6485 -53190.4988 308.3974 -88390.1474 -53004.5398 309.4907 -12844.7270 -517.9613 454871.3418 -4.9130 -6.3131 SMD 1615700 -22.1902 -6.82268 -10.6863 0 0 -6.43908 PRESSURE: 1615700 -11869.7 31.6204 333.784 31.6204 -11592.6 -33.1737 307.731 -33.2186 -13013.2 GPRESSURE: 1615700 532 53.7874 251.206 38.7728 612.457 64.2962 97.0574 -67.2871 -806.058 PRESSAVG: 1615700 719.354 96.9866 84.2518 96.9866 348.851 -23.4146 62.3536 -27.4447 -1046.87 GPRESSAVG: 1615700 721.457 90.4007 84.2794 107.136 354.745 -22.9388 68.9608 -28.8191 -1055.19 ENERGY: 1615700 6475.0455 12210.7684 5048.4714 276.1236 -113475.1857 1098.7989 2.3306 0.0000 35128.6926 -53234.9547 307.7758 -88363.6473 -53044.9502 308.7819 -12158.5012 112.7997 454803.5148 7.1119 7.0038 SMD 1615800 -22.6133 -6.71874 -10.7773 0 0 -0.187675 PRESSURE: 1615800 -11008.9 132.714 93.1967 132.714 -11656.8 -17.6569 71.0417 -20.6039 -12263.3 GPRESSURE: 1615800 1182.17 -29.5133 -81.5966 -237.16 755.04 68.4362 123.217 -200.141 -524.961 PRESSAVG: 1615800 596.399 101.895 -21.6971 101.895 387.961 -117.63 -43.5046 -119.18 -1105.75 GPRESSAVG: 1615800 591.916 104.253 -25.701 89.9822 390.222 -113.277 -30.2594 -132.217 -1104.18 ENERGY: 1615800 6373.8590 12206.3097 5047.1027 251.9817 -113777.5630 1346.8824 2.3376 0.0000 35316.5011 -53232.5889 309.4212 -88549.0900 -53043.8324 308.3133 -11642.9811 470.7505 454301.4045 -40.4625 -40.6803 SMD 1615900 -22.383 -6.3141 -11.0789 0 -0 20.7002 PRESSURE: 1615900 -11615.5 268.754 233.413 268.754 -12362.4 38.2593 214.096 38.1251 -13599.3 GPRESSURE: 1615900 428.806 115.419 -34.87 -14.7352 144.819 -5.68137 -15.4704 17.2961 -1521.15 PRESSAVG: 1615900 802.574 153.094 11.6879 153.094 391.617 -144.374 -7.64853 -148.361 -1137.06 GPRESSAVG: 1615900 800.539 156.75 14.9519 151.683 395.509 -139.851 -9.59234 -139.993 -1141.52 ENERGY: 1615900 6448.9975 12206.8943 5002.4345 227.8062 -113449.8307 1046.7771 2.1051 0.0000 35375.7684 -53139.0474 309.9405 -88514.8158 -52953.9017 309.0159 -12525.7363 -315.8414 455342.4542 19.0439 18.1758 SMD 1616000 -22.4238 -6.46528 -11.0748 0 -0 20.346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1616000 -11407 54.4886 -1.8773 54.4886 -11998.1 -162.882 -10.2202 -162.026 -13197.7 GPRESSURE: 1616000 370.054 -27.6277 -164.088 50.6572 366.174 -151.64 -322.603 -245.39 -1129.72 PRESSAVG: 1616000 712.573 79.8262 25.6967 79.8262 333.813 -178.058 10.9198 -178.607 -1079.88 GPRESSAVG: 1616000 714.498 80.6391 16.9113 87.7649 321.401 -182.856 13.6163 -171.465 -1075.01 TIMING: 1616000 CPU: 37597.8, 0.0234789/step Wall: 37597.8, 0.0234789/step, 28.5921 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1616000 6427.7989 12126.8290 4997.3218 244.2289 -113633.1369 1295.2449 0.8915 0.0000 35402.7012 -53138.1207 310.1764 -88540.8219 -52945.6509 309.6385 -12200.9343 -131.1643 454774.8335 -11.1653 -13.0377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1616000 WRITING COORDINATES TO DCD FILE AT STEP 1616000 WRITING COORDINATES TO RESTART FILE AT STEP 1616000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1616000 FINISHED WRITING RESTART VELOCITIES SMD 1616100 -22.3333 -6.86724 -10.7847 0 -0 0.114666 PRESSURE: 1616100 -10727.6 128.645 209.481 128.645 -12242.3 21.6639 202.808 16.3026 -12642.5 GPRESSURE: 1616100 774.586 129.779 351.43 89.7812 223.197 5.80555 218.382 81.1214 -797.185 PRESSAVG: 1616100 770.585 138.832 41.5127 138.832 258.461 -173.956 31.9867 -175.698 -1031.56 GPRESSAVG: 1616100 768.294 133.57 47.2536 137.413 265.454 -172.706 30.5116 -177.856 -1032.05 ENERGY: 1616100 6412.9543 12236.8581 5061.0930 252.0781 -113593.9368 1172.2350 1.0794 0.0000 35308.3960 -53149.2428 309.3502 -88457.6388 -52959.7309 309.3342 -11870.8155 66.8658 454775.4269 -0.8373 0.5654 SMD 1616200 -21.5415 -7.38518 -10.3502 0 0 -30.1376 PRESSURE: 1616200 -11207.6 62.6438 -122.797 62.6438 -11731 5.64327 -119.494 -1.26563 -13149.4 GPRESSURE: 1616200 993.065 -28.9936 -114.152 158.789 699.843 -1.75412 -160.055 187.142 -998.554 PRESSAVG: 1616200 728.339 151.687 -20.1377 151.687 305.265 -15.5266 -21.3367 -22.7063 -1023.88 GPRESSAVG: 1616200 747.799 157.602 -14.4442 146.043 301.54 -10.87 -22.475 -14.6495 -1024.7 ENERGY: 1616200 6469.0108 12262.8320 5054.5480 245.8337 -113827.6547 1307.3300 0.4012 0.0000 35256.6312 -53231.0678 308.8967 -88487.6990 -53045.3926 309.3290 -12029.3276 231.4513 454572.6811 3.2407 8.2144 LDB: ============= START OF LOAD BALANCING ============== 37646.8 LDB: ============== END OF LOAD BALANCING =============== 37646.8 SMD 1616300 -21.4842 -7.43533 -9.79382 0 0 -68.8664 PRESSURE: 1616300 -11023.7 -3.71534 65.23 -3.71534 -12750.1 -199.467 66.158 -203.391 -13299.5 GPRESSURE: 1616300 1078.23 -94.3541 -115.334 -10.8663 43.3371 -63.6199 184.173 -120.677 -785.27 PRESSAVG: 1616300 808.491 6.20273 113.586 6.20273 292.557 -78.2361 114.617 -84.3807 -1105.66 GPRESSAVG: 1616300 802.979 4.97701 97.6031 -2.07863 301.079 -97.9865 117.285 -80.2698 -1108.78 ENERGY: 1616300 6523.8155 12281.6896 5004.9202 262.1932 -113691.2772 1186.4422 0.5015 0.0000 35220.7937 -53210.9212 308.5827 -88431.7149 -53024.9930 308.7891 -12357.7779 112.1000 454911.1230 -1.5357 -1.5746 LDB: ============= START OF LOAD BALANCING ============== 37649.2 LDB: TIME 37649.2 LOAD: AVG 1.53926 MAX 1.58542 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25634 LDB: TIME 37649.2 LOAD: AVG 1.53926 MAX 1.58542 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25634 LDB: ============== END OF LOAD BALANCING =============== 37649.2 SMD 1616400 -22.0248 -7.26401 -9.35689 0 0 -99.2928 PRESSURE: 1616400 -11771.7 200.186 -67.82 200.186 -12401.8 -90.9047 -65.237 -84.3769 -13255.9 GPRESSURE: 1616400 441.759 255.705 18.387 244.893 -119.43 150.488 48.4224 31.0322 -1137 PRESSAVG: 1616400 766.934 -28.3125 64.7928 -28.3125 285.277 -119.456 65.8358 -120.061 -1095.99 GPRESSAVG: 1616400 756.568 -29.2867 72.8001 -11.5176 275.412 -104.063 56.9048 -119.256 -1093.32 ENERGY: 1616400 6436.8572 12299.2071 5070.0585 253.2937 -113523.9974 948.3698 0.7657 0.0000 35281.7711 -53233.6743 309.1169 -88515.4454 -53041.8472 308.0119 -12476.4565 -271.5579 456699.6022 -14.5938 -20.4482 SMD 1616500 -22.2829 -7.05289 -9.73434 0 0 -73.1374 PRESSURE: 1616500 -12015.8 177.535 133.885 177.535 -11966.7 -379.849 126.733 -371.403 -13656.9 GPRESSURE: 1616500 581.335 327.328 156.473 133.189 430.615 -331.246 39.3514 -260.801 -1405.31 PRESSAVG: 1616500 837.56 115.305 88.1448 115.305 325.259 -123.6 85.5364 -112.108 -1100.48 GPRESSAVG: 1616500 849.965 123.463 78.9258 103.189 325.766 -126.724 88.3651 -124.352 -1108.68 ENERGY: 1616500 6461.4902 12247.7026 5018.5556 254.6533 -113541.9558 1254.2298 1.3160 0.0000 35041.5860 -53262.4222 307.0126 -88304.0082 -53079.5232 307.7965 -12546.4745 -131.1195 457437.5656 20.7810 22.3499 SMD 1616600 -21.8551 -6.71844 -10.6592 0 0 -8.94673 PRESSURE: 1616600 -12139.2 167.54 -121.207 167.54 -11598.2 -234.22 -139.197 -219.942 -13155.6 GPRESSURE: 1616600 577.058 60.0209 -80.528 116.896 831.037 -48.834 11.3244 -8.93918 -757.978 PRESSAVG: 1616600 683.206 47.1551 2.6699 47.1551 431.231 -89.8088 -6.83883 -79.3893 -1074.72 GPRESSAVG: 1616600 676.354 35.318 17.947 68.1201 427.269 -89.9508 -1.88389 -79.4248 -1065.3 ENERGY: 1616600 6456.0296 12233.0013 5046.2245 263.0336 -113888.2380 1390.8917 1.1373 0.0000 35232.2872 -53265.6327 308.6834 -88497.9199 -53080.5877 308.5916 -12297.6702 216.7057 455184.3627 13.2380 12.7753 SMD 1616700 -21.2242 -7.28862 -10.6061 0 0 -12.7101 PRESSURE: 1616700 -11707.6 -208.054 -350.895 -208.054 -11624.9 -124.517 -367.548 -108.349 -13107.7 GPRESSURE: 1616700 649.084 -36.9365 -79.9261 -53.1803 501.477 109.247 -228.692 267.537 -935.866 PRESSAVG: 1616700 767.421 82.9108 -16.4684 82.9108 332.983 -149.619 -33.7299 -135.99 -1120.92 GPRESSAVG: 1616700 755.819 86.9265 -10.9682 71.4312 337.394 -147.271 -41.9964 -123.775 -1127.32 ENERGY: 1616700 6403.3060 12100.0882 5055.2260 254.7165 -113493.1475 1289.4168 1.1514 0.0000 35161.0632 -53228.1794 308.0594 -88389.2426 -53034.5490 308.8637 -12146.7452 71.5652 455812.0937 -6.8385 -11.3697 SMD 1616800 -21.0084 -7.65009 -10.8358 0 -0 3.18056 PRESSURE: 1616800 -12036 20.2295 153.863 20.2295 -11837.3 -36.8535 133.16 -24.403 -13690.9 GPRESSURE: 1616800 272.347 353.756 204.603 393.242 180.502 -72.3659 144.483 80.5159 -1228.67 PRESSAVG: 1616800 853.084 38.9043 4.3439 38.9043 232.081 -67.3238 -15.8593 -53.6131 -1032.21 GPRESSAVG: 1616800 857.801 44.9707 -10.0459 47.1675 234.363 -66.3969 -16.5509 -60.5701 -1028.64 ENERGY: 1616800 6442.1437 12241.8865 5033.9079 243.6657 -113326.0076 1073.8640 1.1697 0.0000 34987.2893 -53302.0807 306.5369 -88289.3701 -53113.9889 308.3058 -12521.3988 -258.6063 456251.3698 17.6528 21.1754 SMD 1616900 -21.6293 -7.05536 -11.0393 0 -0 17.2493 PRESSURE: 1616900 -11301.6 57.59 264.797 57.59 -11837.9 -102.835 251.054 -98.9843 -13607.8 GPRESSURE: 1616900 755.95 -14.0599 292.118 164.197 131.376 -2.48187 239.656 -7.38405 -1248.89 PRESSAVG: 1616900 719.322 71.0716 125.293 71.0716 429.261 -86.9198 109.292 -76.4925 -1245.61 GPRESSAVG: 1616900 722.579 66.9947 131.05 66.2693 430.43 -79.6672 109.608 -82.2054 -1241.06 ENERGY: 1616900 6479.4720 12292.1070 5063.3054 248.1038 -113650.4495 1190.4287 1.0141 0.0000 34953.1804 -53422.8379 306.2380 -88376.0183 -53237.5447 307.7249 -12249.1205 -120.5216 456200.0047 -32.3431 -29.3522 SMD 1617000 -22.6377 -7.11541 -10.7112 0 0 -5.61383 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1617000 -11097.9 -372.17 321.647 -372.17 -11586.8 -4.44561 314.003 -3.44334 -13327.6 GPRESSURE: 1617000 975.608 -95.8243 338.993 -8.1276 673.426 -126.207 322.262 140.612 -1414.55 PRESSAVG: 1617000 768.897 -28.4831 88.4873 -28.4831 427.862 -82.8982 80.2065 -82.9964 -1101.66 GPRESSAVG: 1617000 766.853 -37.8036 92.4119 -25.0305 426.731 -93.388 81.063 -79.3742 -1110.32 TIMING: 1617000 CPU: 37621.1, 0.0233046/step Wall: 37621.1, 0.0233046/step, 28.3734 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1617000 6397.1135 12287.2563 5090.1004 266.5285 -113801.0358 1367.1117 0.8120 0.0000 34820.1701 -53571.9434 305.0727 -88392.1135 -53388.3042 308.2592 -12004.0935 78.1624 454993.7170 31.7004 27.7556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1617000 WRITING COORDINATES TO DCD FILE AT STEP 1617000 WRITING COORDINATES TO RESTART FILE AT STEP 1617000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1617000 FINISHED WRITING RESTART VELOCITIES SMD 1617100 -22.8446 -7.09792 -10.3491 0 0 -30.8399 PRESSURE: 1617100 -12027.5 -268.511 105.313 -268.511 -11827.3 -268.799 112.312 -263.577 -13335.5 GPRESSURE: 1617100 363.925 12.4212 6.88485 35.2006 332.085 -181.937 286.335 -147.522 -1223.27 PRESSAVG: 1617100 560.848 78.5486 135.76 78.5486 423.605 42.5742 136.137 46.1978 -1020.66 GPRESSAVG: 1617100 570.156 89.1859 132.108 70.961 429.795 59.0926 126.629 45.189 -1021.74 ENERGY: 1617100 6393.8013 12253.4460 5019.3917 250.9829 -113719.0037 1207.1411 0.9978 0.0000 34928.0565 -53665.1864 306.0179 -88593.2429 -53480.9852 306.9702 -12396.7515 -175.7530 455842.3989 -12.0685 -7.2645 SMD 1617200 -22.1588 -6.92743 -10.4188 0 0 -26.0679 PRESSURE: 1617200 -11683.9 -286.698 -16.3111 -286.698 -11955.1 -215.368 -16.2718 -207.904 -13125.6 GPRESSURE: 1617200 634.46 -177.297 -210.414 -10.3192 173.982 -100.659 -12.6281 -113.754 -1206.79 PRESSAVG: 1617200 674.181 94.0696 95.4018 94.0696 528.59 -93.986 98.063 -87.6912 -1077.55 GPRESSAVG: 1617200 670.711 93.5139 98.6044 100.048 523.62 -108.025 106.832 -93.027 -1075.47 ENERGY: 1617200 6410.8843 12222.3679 5072.6509 232.8285 -113963.1571 1400.2130 1.5706 0.0000 34915.8511 -53706.7909 305.9110 -88622.6420 -53522.0678 307.1867 -12254.8645 -132.7833 455432.6264 41.7390 39.6188 SMD 1617300 -21.5836 -7.31777 -10.5056 0 0 -20.1038 PRESSURE: 1617300 -11210 -148.78 6.61289 -148.78 -11554.8 -263.127 14.1173 -261.673 -12983 GPRESSURE: 1617300 1034.58 -64.8279 -21.573 -65.589 1133.39 -284.25 38.8444 -9.03535 -721.881 PRESSAVG: 1617300 588.47 -28.4479 23.6075 -28.4479 454.877 -164.575 30.4363 -156.561 -1162.62 GPRESSAVG: 1617300 585.905 -29.746 21.748 -34.6602 457.488 -170.774 29.9441 -151.099 -1155.2 ENERGY: 1617300 6372.0706 12149.3798 4986.2115 268.8661 -113835.2902 1296.8425 1.7327 0.0000 35059.4411 -53700.7459 307.1690 -88760.1870 -53516.6248 307.3951 -11915.9457 482.0291 455090.1719 -39.7583 -37.2693 SMD 1617400 -21.3037 -7.16306 -10.1567 0 0 -44.4176 PRESSURE: 1617400 -11626.6 205.446 -134.073 205.446 -12012.9 -206.24 -127.147 -205.546 -13205.9 GPRESSURE: 1617400 579.002 23.5392 -230.685 43.3429 650.186 -102.75 -188.519 -46.3947 -1258.47 PRESSAVG: 1617400 670.862 39.6766 66.188 39.6766 397.424 -43.8773 73.8611 -42.3422 -1113.8 GPRESSAVG: 1617400 681.266 39.1972 71.2971 36.1013 396.21 -19.2296 75.7103 -41.6223 -1119.07 ENERGY: 1617400 6371.7815 12287.8151 4981.8110 241.3813 -113731.0514 1236.3340 1.1455 0.0000 34941.3386 -53669.4446 306.1343 -88610.7831 -53480.8331 307.4070 -12281.8132 -9.7605 455542.9780 -15.1715 -13.8651 SMD 1617500 -21.8197 -6.97854 -10.4003 0 0 -27.5641 PRESSURE: 1617500 -11790.4 67.8179 345.031 67.8179 -12107.3 -228.432 360.539 -228.748 -13659.2 GPRESSURE: 1617500 533.663 -109 54.6824 -142.543 662.073 67.1741 167.777 49.2129 -1329.12 PRESSAVG: 1617500 568.157 67.4695 134.229 67.4695 534.29 -55.7706 145.873 -56.4575 -1091.68 GPRESSAVG: 1617500 571.569 71.2015 117.304 62.6039 523.381 -68.3132 144.599 -58.9443 -1093.44 ENERGY: 1617500 6353.6066 12092.6157 5060.2956 239.7006 -113583.4199 1132.2815 1.8575 0.0000 35023.8332 -53679.2293 306.8570 -88703.0625 -53488.4264 306.8120 -12518.9834 -44.4599 455281.4776 3.5890 0.5036 SMD 1617600 -22.3177 -6.77849 -10.4124 0 0 -26.7877 PRESSURE: 1617600 -12832.1 197.795 84.27 197.795 -12596 -141.665 89.3593 -150.096 -14177.6 GPRESSURE: 1617600 -120.937 236.201 -216.69 199.415 77.0209 189.663 42.0646 -13.0202 -1777.85 PRESSAVG: 1617600 621.937 86.74 118.752 86.74 475.74 -9.05773 125.748 -13.1894 -1091.01 GPRESSAVG: 1617600 616.814 88.9281 133.145 92.4397 474.948 -21.8209 128.276 -10.957 -1092.43 ENERGY: 1617600 6498.6860 12303.4543 5051.3983 260.9753 -113794.7558 1174.7695 2.6354 0.0000 34901.7759 -53601.0610 305.7877 -88502.8369 -53419.9272 306.8534 -13201.9118 -607.2571 455085.6881 2.2229 -0.2236 SMD 1617700 -22.6128 -6.96434 -10.0712 0 0 -50.5681 PRESSURE: 1617700 -11058.5 314.686 338.856 314.686 -10721.3 65.2392 347.678 56.6027 -13188.7 GPRESSURE: 1617700 1072.07 167.591 197.137 155.507 1381.24 247.184 243.256 252.721 -860.686 PRESSAVG: 1617700 596.768 47.5106 274.263 47.5106 479.921 46.4724 284.681 37.8897 -1069.22 GPRESSAVG: 1617700 604.138 34.72 274.47 53.959 480.426 60.3712 290.454 39.8169 -1073.18 ENERGY: 1617700 6236.6438 12113.4436 5038.5594 236.6858 -113843.6417 1478.5333 1.4644 0.0000 35128.5666 -53609.7448 307.7747 -88738.3114 -53425.9144 307.6722 -11656.1615 530.8725 454094.6616 2.4885 3.7939 SMD 1617800 -22.3277 -7.24034 -10.2443 0 0 -38.6113 PRESSURE: 1617800 -11301.2 265.238 121.318 265.238 -11562.3 151.95 129.822 141.573 -13545.2 GPRESSURE: 1617800 555.129 296.46 236.214 144.631 507.296 268.785 94.2145 185.718 -1452.87 PRESSAVG: 1617800 560.89 43.0195 192.037 43.0195 633.601 -25.8417 201.843 -35.0294 -1268.01 GPRESSAVG: 1617800 545.923 51.539 188.059 37.5696 636.011 -24.0656 206.267 -32.6664 -1263.45 ENERGY: 1617800 6393.9319 12193.3331 5050.3247 262.3925 -113572.4423 1081.0597 1.6519 0.0000 34994.8645 -53594.8840 306.6032 -88589.7485 -53406.6784 307.5024 -12136.2276 -130.1479 455324.9742 -24.5073 -27.1729 SMD 1617900 -21.7113 -7.00774 -10.2702 0 0 -36.8776 PRESSURE: 1617900 -12060.3 203.659 298.635 203.659 -11335.9 -380.799 302.163 -387.889 -13437.6 GPRESSURE: 1617900 537.056 186.707 410.486 179.76 254.783 -210.835 479.356 -90.2175 -1130.04 PRESSAVG: 1617900 730.283 57.7665 207.306 57.7665 508.655 1.56553 212.978 -8.62738 -1250.05 GPRESSAVG: 1617900 738.075 62.3912 211.844 55.0807 511.166 -2.505 207.61 -13.9611 -1244.98 ENERGY: 1617900 6440.4299 12268.6566 5068.4942 253.8654 -113738.2733 1267.3455 0.5818 0.0000 34906.2598 -53532.6401 305.8269 -88438.8998 -53343.6856 307.4628 -12277.9200 -112.7341 455432.6414 -3.7036 1.4211 SMD 1618000 -22.028 -6.94844 -10.9265 0 -0 8.65052 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1618000 -11475.8 283.13 15.4515 283.13 -11064.9 57.3173 26.8733 46.219 -12993.9 GPRESSURE: 1618000 812.366 85.5138 91.5271 231.456 853.772 38.2429 178.547 104.385 -843.213 PRESSAVG: 1618000 627.389 50.5515 173.939 50.5515 510.925 -34.3185 182.077 -44.7219 -1126.06 GPRESSAVG: 1618000 628.022 45.2449 176.356 60.366 521.647 -29.6958 179.355 -46.0932 -1134.01 TIMING: 1618000 CPU: 37644.4, 0.023285/step Wall: 37644.4, 0.023285/step, 28.343 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1618000 6323.9343 12150.1568 5075.2129 264.8098 -113841.6369 1325.8927 1.0881 0.0000 35093.1533 -53607.3890 307.4644 -88700.5423 -53414.4084 307.3059 -11844.8636 274.3085 454544.3841 4.0844 5.2194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1618000 WRITING COORDINATES TO DCD FILE AT STEP 1618000 WRITING COORDINATES TO RESTART FILE AT STEP 1618000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1618000 FINISHED WRITING RESTART VELOCITIES SMD 1618100 -22.2821 -7.16005 -11.0618 0 -0 17.9828 PRESSURE: 1618100 -11651.7 199.795 313.198 199.795 -12150.1 -383.21 331.377 -395.099 -13618.5 GPRESSURE: 1618100 723.888 172.913 169.217 54.4976 328.097 -455.986 270.551 -349.259 -1578.4 PRESSAVG: 1618100 704.724 22.6894 119.082 22.6894 614.2 -105.012 133.203 -114.337 -1186.44 GPRESSAVG: 1618100 703.764 26.2023 110.118 17.8794 610.518 -115.9 126.38 -107.521 -1180.43 ENERGY: 1618100 6360.2243 12204.3992 5036.8876 250.2475 -113711.5825 1211.4953 1.8048 0.0000 35038.9381 -53607.5856 306.9894 -88646.5237 -53417.4660 307.8493 -12473.4009 -175.4716 455618.1538 44.1601 44.6166 SMD 1618200 -22.019 -7.26974 -10.8937 0 -0 6.22981 PRESSURE: 1618200 -12097.8 160.166 262.322 160.166 -11496.5 184.118 275.437 170.031 -13544.2 GPRESSURE: 1618200 590.95 224.36 -13.9798 194.011 687.787 89.5974 196.163 235.822 -1306.83 PRESSAVG: 1618200 698.237 119.498 6.88135 119.498 507.3 39.093 22.9326 26.2589 -1247.04 GPRESSAVG: 1618200 696.583 122.073 1.86585 111.668 499.422 40.4528 18.5782 30.837 -1245.94 ENERGY: 1618200 6315.7342 12216.2846 5014.1795 247.8492 -113337.1621 994.1452 2.4234 0.0000 34925.7045 -53620.8414 305.9973 -88546.5459 -53433.5824 306.9519 -12379.4954 -9.3630 456263.4648 -13.8344 -16.6446 SMD 1618300 -22.4758 -7.25778 -10.5814 0 0 -15.5368 PRESSURE: 1618300 -12281.8 301.965 391.912 301.965 -11490.1 78.8876 402.905 70.6819 -13193.1 GPRESSURE: 1618300 353.325 148.337 181.625 251.677 911.184 187.824 183.595 -97.7621 -950.035 PRESSAVG: 1618300 627.826 141.431 77.8193 141.431 506.927 76.3911 88.4243 66.5177 -1094.45 GPRESSAVG: 1618300 633.254 134.359 79.746 142.243 498.505 81.3819 97.3536 55.6128 -1096.7 ENERGY: 1618300 6263.0677 12336.7766 5088.3110 247.3660 -113947.8226 1326.5728 1.8857 0.0000 35044.1745 -53639.6683 307.0353 -88683.8428 -53451.0407 307.2604 -12321.6564 104.8245 456451.7118 13.4349 11.6874 SMD 1618400 -22.3581 -7.28808 -10.2518 0 0 -38.5042 PRESSURE: 1618400 -11527.7 63.7266 557.666 63.7266 -11822.2 321.461 573.301 309.921 -13391.2 GPRESSURE: 1618400 713.578 -95.0175 155.164 -40.0361 590.892 228.259 209.248 363.364 -1077.07 PRESSAVG: 1618400 722.61 171.942 92.8054 171.942 547.02 114.232 107.738 106.103 -1261.17 GPRESSAVG: 1618400 707.073 165.249 92.7663 178.755 552.48 113.721 101.847 103.618 -1260.02 ENERGY: 1618400 6349.0934 12212.6837 5012.8193 240.9418 -113806.0880 1280.7549 1.7797 0.0000 35059.1502 -53648.8651 307.1665 -88708.0153 -53465.4039 307.6750 -12246.9960 75.8014 456650.5424 2.8186 -0.1551 SMD 1618500 -22.0079 -7.67414 -10.435 0 0 -25.847 PRESSURE: 1618500 -11965.1 220.07 117.524 220.07 -11935.3 275 121.651 271.087 -13601.4 GPRESSURE: 1618500 592.055 163.982 -62.6467 41.4202 246.447 97.3883 -47.7104 165.781 -1357.17 PRESSAVG: 1618500 644.046 102.725 111.865 102.725 486.396 113.265 119.267 104.447 -1054.04 GPRESSAVG: 1618500 648.088 109.254 118.141 109.693 482.634 108.005 123.595 111.138 -1050.14 ENERGY: 1618500 6370.2810 12192.4181 5040.9888 267.5889 -113762.3087 1133.6563 0.3770 0.0000 35122.8154 -53634.1832 307.7243 -88756.9986 -53453.9702 307.6045 -12500.6237 -172.8901 456096.4898 25.4678 26.8606 SMD 1618600 -21.6794 -7.26768 -10.3954 0 0 -28.6703 PRESSURE: 1618600 -11592.5 175.511 232.569 175.511 -11921.6 32.0417 233.448 23.6504 -12836.2 GPRESSURE: 1618600 749.697 -37.2239 198.161 202.474 113.324 -45.6114 268.681 -58.878 -1011.18 PRESSAVG: 1618600 684.626 103.51 112.975 103.51 276.597 117.468 115.196 113.91 -1013.75 GPRESSAVG: 1618600 693.656 102.618 110.133 99.2839 280.46 117.879 116.435 120.376 -1027.81 ENERGY: 1618600 6331.7165 12232.9167 5116.4813 235.4333 -113752.5752 1231.8892 0.3681 0.0000 34999.1802 -53604.5899 306.6410 -88603.7702 -53417.6724 307.6555 -12116.7531 -49.3867 455495.9803 -17.5104 -17.8982 SMD 1618700 -21.7233 -7.03918 -10.4492 0 0 -24.9994 PRESSURE: 1618700 -11397.1 343.64 -100.913 343.64 -11551.6 18.9936 -96.8157 15.3573 -12868.1 GPRESSURE: 1618700 642.219 35.43 -36.3378 314.252 597.479 23.4172 26.1247 43.1686 -906.757 PRESSAVG: 1618700 703.689 181.579 151.801 181.579 341.968 97.7479 148.859 91.8968 -1028.53 GPRESSAVG: 1618700 705.954 184.631 150.819 181.241 350.258 96.7533 150.042 93.1149 -1025.73 ENERGY: 1618700 6409.7094 12308.2197 5033.4262 257.9477 -114017.2842 1473.9152 0.3664 0.0000 34979.7523 -53553.9473 306.4708 -88533.6996 -53377.3929 307.8626 -11938.9197 110.9802 454701.9825 5.7106 10.1598 SMD 1618800 -21.4843 -7.02882 -10.5108 0 0 -20.7849 PRESSURE: 1618800 -11372.5 325.4 175.691 325.4 -12265.2 -28.9173 178.503 -32.1944 -13020.6 GPRESSURE: 1618800 1031.24 257.602 206.286 124.687 7.35625 -128.362 15.9366 81.8297 -1030.55 PRESSAVG: 1618800 747.53 198.839 43.6032 198.839 331.059 90.7452 49.8873 86.9369 -1126.05 GPRESSAVG: 1618800 741.64 203.43 53.428 190.837 336.785 92.6417 52.4682 80.8264 -1118.45 ENERGY: 1618800 6409.9034 12359.0322 5053.3922 239.5562 -113706.5038 1315.3579 1.2819 0.0000 34780.9661 -53547.0140 304.7292 -88327.9800 -53363.7038 307.4217 -12219.4228 2.6840 455315.8926 -15.8211 -13.3407 SMD 1618900 -21.321 -7.16835 -10.5458 0 0 -18.4244 PRESSURE: 1618900 -11821.7 439.077 211.179 439.077 -11426.2 184.31 218.838 173.021 -13377.2 GPRESSURE: 1618900 815.171 295.248 73.1891 254.102 496.755 -21.5485 58.5085 134.235 -1395.81 PRESSAVG: 1618900 714.359 204.929 160.045 204.929 312.611 64.1064 164.543 56.2098 -1072.55 GPRESSAVG: 1618900 716.399 193.654 148.346 203.472 310.241 62.7499 162.917 51.6668 -1077.01 ENERGY: 1618900 6406.1519 12101.4948 5031.3538 249.0749 -113636.7286 1361.3923 0.3419 0.0000 34947.8995 -53539.0194 306.1918 -88486.9190 -53354.4164 307.2985 -12208.3876 -27.9604 455125.7255 -15.1918 -16.7911 SMD 1619000 -21.5389 -6.88598 -10.7133 0 0 -6.85809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1619000 -11717.5 65.0365 105.219 65.0365 -11868.9 -33.5586 109.558 -37.5469 -13125.9 GPRESSURE: 1619000 753.011 20.6696 172.669 104.973 388.384 1.49392 108.763 -209.864 -1240.08 PRESSAVG: 1619000 764.851 89.5316 97.0062 89.5316 387.284 61.1893 103.601 50.9498 -1179.53 GPRESSAVG: 1619000 761.893 101.548 102.135 93.6991 377.807 61.3324 98.6885 51.093 -1173.27 TIMING: 1619000 CPU: 37667.6, 0.023213/step Wall: 37667.6, 0.023213/step, 28.2489 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1619000 6453.2321 12159.5341 5031.9629 242.7156 -113705.3045 1367.7643 0.3225 0.0000 34856.4601 -53593.3126 305.3906 -88449.7728 -53423.5096 306.7172 -12237.4436 -32.8941 455805.0193 -9.1320 -11.1893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1619000 WRITING COORDINATES TO DCD FILE AT STEP 1619000 WRITING COORDINATES TO RESTART FILE AT STEP 1619000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1619000 FINISHED WRITING RESTART VELOCITIES SMD 1619100 -21.7712 -6.8416 -10.367 0 0 -30.9872 PRESSURE: 1619100 -11846.7 310.542 407.048 310.542 -12530.7 -74.6482 395.826 -75.9311 -13425.2 GPRESSURE: 1619100 831.66 91.7536 463.984 270.467 248.045 98.4671 444.905 20.3765 -1223.18 PRESSAVG: 1619100 754.806 140.791 181.972 140.791 407.029 13.123 179.707 9.98834 -1149.42 GPRESSAVG: 1619100 754.943 129.318 179.691 142.194 415.744 16.5538 178.52 21.2066 -1152.63 ENERGY: 1619100 6289.8450 12136.8237 5049.4813 238.6753 -113911.2287 1405.5780 0.9096 0.0000 35158.5886 -53631.3272 308.0377 -88789.9158 -53439.5098 307.4218 -12600.8721 -47.8257 454925.7765 4.1370 6.0195 SMD 1619200 -21.7807 -7.48845 -9.69308 0 0 -77.8805 PRESSURE: 1619200 -11910.1 162.914 236.096 162.914 -12225.2 -229.661 226.669 -227.723 -12748 GPRESSURE: 1619200 803.953 84.9353 386.909 146.988 439.217 7.11461 252.716 -15.2471 -665.151 PRESSAVG: 1619200 666.96 154.165 157.166 154.165 284.571 -12.7157 148.088 -11.9498 -1007.98 GPRESSAVG: 1619200 668.366 160.452 153.201 146.288 282.982 -6.80369 168.553 -13.8849 -1012.02 ENERGY: 1619200 6371.6643 12118.9705 5070.1856 261.8496 -113726.3756 1237.0754 0.4059 0.0000 35108.4227 -53557.8017 307.5982 -88666.2244 -53369.4790 307.5653 -12294.4355 192.6730 453837.6297 -18.8175 -20.2250 SMD 1619300 -21.4576 -7.47521 -9.70656 0 0 -77.0136 PRESSURE: 1619300 -11256.4 268.465 110.722 268.465 -12104.1 24.697 108.104 26.8296 -12964.6 GPRESSURE: 1619300 949.501 324.994 216.735 269.56 544.94 -75.2174 -156.528 57.6968 -739.94 PRESSAVG: 1619300 739.601 239.399 143.733 239.399 306.774 -69.3835 138.762 -70.3316 -961.906 GPRESSAVG: 1619300 728.49 241.611 155.721 245.596 303.691 -89.5493 119.66 -71.3146 -951.274 ENERGY: 1619300 6377.1274 12240.3333 5018.6711 218.0336 -113958.5135 1526.7982 0.3987 0.0000 35179.5687 -53397.5825 308.2215 -88577.1512 -53204.8290 307.9142 -12108.3501 251.5004 455078.5100 28.1563 26.9694 SMD 1619400 -21.1181 -7.44853 -10.1374 0 0 -47.1495 PRESSURE: 1619400 -11266.6 -7.95884 157.705 -7.95884 -11841.7 219.524 160.996 217.836 -13213.8 GPRESSURE: 1619400 723.784 19.4655 -44.4006 76.4695 405.237 131.522 67.6642 48.3007 -1120.05 PRESSAVG: 1619400 658.071 225.643 88.1641 225.643 313.363 -59.1527 89.9283 -56.036 -976.696 GPRESSAVG: 1619400 662.224 231.271 74.472 228.232 312.417 -55.0808 95.605 -57.4442 -983.751 ENERGY: 1619400 6405.8922 12256.3514 5055.5320 246.6332 -113597.7183 1321.1991 0.6222 0.0000 35020.7424 -53290.7457 306.8300 -88311.4881 -53106.7155 308.0619 -12107.3639 2.9891 455848.5238 -1.7540 -3.0369 SMD 1619500 -21.6389 -7.12884 -10.4055 0 0 -28.5913 PRESSURE: 1619500 -12118.5 76.4368 51.4931 76.4368 -12121.6 -167.903 42.4731 -173.136 -13202.2 GPRESSURE: 1619500 369.127 155.579 120.688 230.785 198.496 -53.8114 127.506 29.6982 -972.691 PRESSAVG: 1619500 685.137 136.265 159.68 136.265 336.813 -34.1473 159.972 -38.6174 -1032.25 GPRESSAVG: 1619500 692.781 135.943 155.071 131.3 329.836 -27.1971 160.028 -48.9087 -1037.12 ENERGY: 1619500 6361.0674 12152.6010 5052.0235 253.7255 -113464.5535 1244.0481 2.2644 0.0000 35012.5238 -53386.2998 306.7580 -88398.8236 -53198.8247 307.6707 -12480.7646 -135.0224 456996.9029 -3.4344 -4.8352 SMD 1619600 -22.0719 -7.09108 -10.4382 0 0 -26.3862 PRESSURE: 1619600 -11797.7 -74.8868 40.2902 -74.8868 -11879.8 178.447 26.9068 165.871 -13547.6 GPRESSURE: 1619600 562.005 -85.9238 133.99 -259.278 647.446 91.293 42.7174 201.486 -1183.61 PRESSAVG: 1619600 663.334 96.6908 101.16 96.6908 406.382 -89.3035 87.1586 -97.6366 -1033.66 GPRESSAVG: 1619600 660.728 90.8228 114.727 92.8742 409.396 -88.4528 80.9997 -87.5808 -1030.88 ENERGY: 1619600 6428.6153 12304.7035 5003.8140 249.0406 -113877.7391 1494.0336 1.9156 0.0000 35089.7618 -53305.8547 307.4347 -88395.6165 -53121.6437 307.4158 -12408.3754 8.6126 456243.6412 12.0181 13.0805 SMD 1619700 -21.7985 -7.09822 -10.3949 0 0 -29.4638 PRESSURE: 1619700 -11056.9 260.897 -213.934 260.897 -11386.6 -145.272 -209.028 -152.119 -12957.5 GPRESSURE: 1619700 1023.6 45.0641 -183.651 311.362 463.385 -149.044 -196.309 -226.097 -852.351 PRESSAVG: 1619700 719.256 53.1239 23.1521 53.1239 257.395 -31.8202 16.2859 -42.4099 -1055.74 GPRESSAVG: 1619700 717.591 63.1069 30.2966 52.4799 258.86 -35.056 18.3403 -45.25 -1049.8 ENERGY: 1619700 6236.1150 12243.9570 5057.4980 253.3246 -113385.8014 1358.9302 1.0121 0.0000 34935.3142 -53299.6504 306.0815 -88234.9646 -53118.8475 307.7619 -11800.3399 211.5457 457365.0166 -26.3640 -24.4497 SMD 1619800 -21.3092 -7.14732 -10.471 0 0 -24.2512 PRESSURE: 1619800 -11611.7 195.664 -5.50406 195.664 -11892.9 17.7368 7.60434 -2.34574 -13179.4 GPRESSURE: 1619800 704.187 136.367 232.844 48.7214 480.413 23.0975 118.045 -78.0644 -1202.19 PRESSAVG: 1619800 702.903 74.0428 -45.5625 74.0428 325.475 -6.77597 -31.5574 -18.7773 -994.259 GPRESSAVG: 1619800 704.67 55.9016 -51.7256 80.6864 324.906 -1.74653 -35.6355 -15.2077 -1003.37 ENERGY: 1619800 6301.2940 12351.4387 5031.9144 237.2213 -113826.4297 1436.4556 2.0407 0.0000 35127.7789 -53338.2861 307.7678 -88466.0650 -53146.5774 308.1436 -12228.0090 -5.8618 456207.6735 11.3731 8.7348 SMD 1619900 -21.2784 -7.29707 -10.7696 0 0 -3.5729 PRESSURE: 1619900 -11880.3 -48.7319 -190.265 -48.7319 -11861.8 87.2666 -180.976 70.2164 -13595.5 GPRESSURE: 1619900 392.592 -190.148 107.651 -157.475 249.886 -25.7644 -151.101 77.3084 -1427.72 PRESSAVG: 1619900 657.407 102.316 136.089 102.316 407.238 18.8823 146.502 1.00119 -1117.24 GPRESSAVG: 1619900 647.281 107.208 131.038 93.0839 409.329 11.2869 147.13 -3.95717 -1116.07 ENERGY: 1619900 6439.6047 12343.7037 5032.0425 244.2265 -113266.7138 960.5500 1.7907 0.0000 34984.3378 -53260.4578 306.5110 -88244.7956 -53079.2178 308.6054 -12445.8602 -261.7476 457422.4354 -17.5319 -19.8199 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1620000 -21.9348 -7.31337 -11.134 0 -0 21.6794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1620000 -11773.2 356.152 70.4672 356.152 -11993.3 118.119 68.6442 105.665 -13177.7 GPRESSURE: 1620000 203.52 201.412 317.779 238.871 179.731 6.797 88.4028 -203.125 -1226.87 PRESSAVG: 1620000 714.323 153.388 153.529 153.388 447.119 108.491 158.258 95.0335 -1079.85 GPRESSAVG: 1620000 722.262 158.246 168.347 159.241 449.11 106.332 164.109 92.7516 -1080.6 TIMING: 1620000 CPU: 37690.8, 0.0232197/step Wall: 37690.8, 0.0232197/step, 28.2507 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620000 6410.3145 12219.8737 5070.4701 245.1360 -113480.4774 1072.8406 1.1949 0.0000 35157.8754 -53302.7723 308.0314 -88460.6477 -53118.8239 307.6630 -12314.7489 -281.2063 456528.2154 27.1963 30.2558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1620000 WRITING COORDINATES TO DCD FILE AT STEP 1620000 WRITING COORDINATES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART VELOCITIES SMD 1620100 -21.9121 -7.24464 -11.2431 0 -0 29.1913 PRESSURE: 1620100 -11085.1 254.358 336.197 254.358 -11916.2 340.306 333.881 327.595 -13140.9 GPRESSURE: 1620100 903.215 256.225 138.582 311.666 704.046 145.66 212.239 95.0967 -829.705 PRESSAVG: 1620100 723.52 77.7305 61.058 77.7305 323.676 147.157 61.9168 132.046 -1123.08 GPRESSAVG: 1620100 723.658 82.2408 55.027 85.4005 332.12 151.209 48.3809 128.273 -1123.59 ENERGY: 1620100 6422.5557 12221.9678 5114.1365 240.7895 -113525.2986 1310.2515 1.4921 0.0000 34878.4620 -53335.6435 305.5834 -88214.1055 -53146.6945 307.7358 -12047.3902 259.1853 455306.3360 -25.2931 -22.6048 SMD 1620200 -21.5401 -7.32906 -10.2914 0 0 -37.0078 PRESSURE: 1620200 -11142.4 -179.919 -96.1233 -179.919 -12037.7 97.2353 -83.7139 79.4721 -12787.5 GPRESSURE: 1620200 1111.51 78.6816 118.45 111.669 659.028 41.3992 -63.1823 -136.414 -643.26 PRESSAVG: 1620200 723.583 90.8659 54.6262 90.8659 387.561 83.9522 62.6888 73.708 -1097.89 GPRESSAVG: 1620200 721.484 87.1308 52.0715 90.2845 382.576 82.121 68.8932 85.7785 -1093.93 ENERGY: 1620200 6419.7743 12236.2943 5043.6235 262.2899 -114058.5085 1590.9378 1.2749 0.0000 35102.5501 -53401.7636 307.5467 -88504.3137 -53217.4439 308.3697 -11989.2004 375.7592 454644.7965 4.4164 3.3751 LDB: ============= START OF LOAD BALANCING ============== 37739.8 LDB: ============== END OF LOAD BALANCING =============== 37739.8 SMD 1620300 -21.4765 -7.64991 -9.45757 0 0 -95.0076 PRESSURE: 1620300 -11939.2 43.9215 323.597 43.9215 -12294.7 63.4611 330.373 53.7364 -13701.3 GPRESSURE: 1620300 287.726 11.8628 271.681 -55.9883 240.584 63.5946 268.579 -40.2418 -1583.35 PRESSAVG: 1620300 670.68 150.359 126.838 150.359 427.941 41.803 140.473 29.9471 -1044.04 GPRESSAVG: 1620300 676.062 151.547 116.161 143.039 423.278 48.7576 137.948 8.3845 -1046.49 ENERGY: 1620300 6375.4426 12170.2163 5027.3312 234.3519 -113696.3888 1337.5623 0.5277 0.0000 35161.9181 -53389.0387 308.0669 -88550.9568 -53199.7934 307.3984 -12645.0923 -351.6801 455582.0457 18.1947 17.6161 LDB: ============= START OF LOAD BALANCING ============== 37742.2 LDB: TIME 37742.2 LOAD: AVG 1.53461 MAX 1.56777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25243 LDB: TIME 37742.2 LOAD: AVG 1.53461 MAX 1.56777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25243 LDB: ============== END OF LOAD BALANCING =============== 37742.2 SMD 1620400 -21.6638 -7.7558 -9.27804 0 0 -107.551 PRESSURE: 1620400 -11677.3 38.5632 77.1256 38.5632 -11968.7 20.0668 89.4988 17.2363 -12970 GPRESSURE: 1620400 782.628 15.9405 -81.0321 -25.2005 517.58 35.985 -45.1709 -203.675 -1005.72 PRESSAVG: 1620400 704.776 120.479 40.954 120.479 317.727 33.5492 49.8624 26.9783 -1022.42 GPRESSAVG: 1620400 702.624 112.915 46.158 128.04 324.174 38.9643 70.9256 32.0504 -1024.04 ENERGY: 1620400 6326.6042 12312.6333 5007.3586 244.4958 -113679.4146 1387.9479 0.5845 0.0000 35087.1978 -53312.5926 307.4122 -88399.7904 -53130.8825 309.1056 -12205.3259 98.1618 456104.1134 0.0262 0.9190 SMD 1620500 -21.6651 -7.4327 -9.37997 0 0 -100.538 PRESSURE: 1620500 -11441.5 413.2 -25.7207 413.2 -11691.3 95.0466 -16.8988 92.6698 -13148.4 GPRESSURE: 1620500 739.59 194.037 32.9224 216.972 660.103 -131.261 -40.4565 139.098 -1056.06 PRESSAVG: 1620500 736.278 153.02 73.9921 153.02 266.284 53.0729 84.6 53.1055 -1005.7 GPRESSAVG: 1620500 732.15 158.748 78.4555 153.121 260.61 44.8407 75.8444 62.385 -997.802 ENERGY: 1620500 6338.8792 12131.5743 5048.5336 239.7646 -113434.4914 1330.2233 1.2290 0.0000 35038.8594 -53305.4280 306.9887 -88344.2874 -53117.0476 308.5130 -12093.7677 114.5431 455590.3950 -1.0467 -1.6807 SMD 1620600 -21.8216 -7.23349 -10.1375 0 0 -47.9733 PRESSURE: 1620600 -11424.7 183.946 126.353 183.946 -12203.5 56.2235 143.37 57.655 -13038.4 GPRESSURE: 1620600 902.857 139.851 185.903 126.405 56.7354 77.9862 244.45 33.407 -977.69 PRESSAVG: 1620600 637.147 249.659 101.085 249.659 401.924 90.6171 109.695 94.3555 -988.863 GPRESSAVG: 1620600 638.017 246.147 100.316 252.656 402.399 84.4699 104.481 96.4874 -1001.06 ENERGY: 1620600 6363.3518 12255.0624 5034.6142 255.0814 -113669.5692 1412.3459 0.8904 0.0000 35038.5573 -53309.6658 306.9860 -88348.2231 -53119.8682 307.6714 -12222.2076 -6.0325 456318.4507 16.7358 13.1176 SMD 1620700 -21.4795 -6.71804 -10.8903 0 -0 4.25602 PRESSURE: 1620700 -11390.5 170.247 519.471 170.247 -11303.9 46.5602 534.83 40.5444 -13344.4 GPRESSURE: 1620700 777.191 161.103 294.72 50.8385 612.583 -9.6801 418.753 -27.99 -1000.71 PRESSAVG: 1620700 717.614 149.894 -33.9189 149.894 442.787 35.4181 -18.234 29.8906 -1156.94 GPRESSAVG: 1620700 716.822 160.379 -35.4369 147.093 439.467 36.861 -24.0342 33.6787 -1153.35 ENERGY: 1620700 6348.4521 12344.8617 4996.7344 236.5176 -113674.5624 1413.8080 1.1598 0.0000 35046.7542 -53286.2746 307.0579 -88333.0288 -53104.0940 308.3013 -12012.9443 129.6894 455755.1721 1.1552 0.9807 SMD 1620800 -21.7702 -7.18569 -10.75 0 0 -5.55776 PRESSURE: 1620800 -11957.5 322.72 -87.6755 322.72 -11983.4 201.467 -72.2006 191.223 -13016.3 GPRESSURE: 1620800 490.278 239.644 -173.634 285.628 446.281 330.689 -36.8595 255.602 -1032.2 PRESSAVG: 1620800 600.342 198.26 92.8533 198.26 476.561 175.858 108.891 164.861 -1107.65 GPRESSAVG: 1620800 606.834 191.174 93.4265 193.609 476.399 179.158 102.859 154.587 -1096.15 ENERGY: 1620800 6391.8858 12158.5134 5029.7300 248.0595 -113681.4811 1283.7407 1.6419 0.0000 35278.4736 -53289.4361 309.0880 -88567.9097 -53106.5584 308.9011 -12319.0825 -31.8820 455851.3724 -10.2480 -4.3049 SMD 1620900 -22.3949 -7.14624 -10.4505 0 0 -26.4393 PRESSURE: 1620900 -11187.3 227.307 18.3931 227.307 -11592.5 161.782 30.6939 162.419 -12762.6 GPRESSURE: 1620900 829.991 257.7 48.9457 274.99 546.57 249.562 60.182 300.223 -818.176 PRESSAVG: 1620900 775.441 131.232 15.3141 131.232 430.688 26.7781 25.9328 22.6265 -1185.65 GPRESSAVG: 1620900 769.122 135.561 13.3345 124.737 434.908 30.0255 42.305 33.5857 -1192.35 ENERGY: 1620900 6380.3427 12262.7966 4995.4230 258.5881 -113688.9501 1385.2573 1.3076 0.0000 35144.8072 -53260.4275 307.9169 -88405.2348 -53072.2176 308.7445 -11847.4805 186.1282 455479.8199 6.8270 3.8947 SMD 1621000 -22.4795 -7.11803 -10.5318 0 0 -20.8544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1621000 -10741.8 261.044 -150.635 261.044 -11468.5 29.9869 -138.64 32.4155 -12930.4 GPRESSURE: 1621000 1225.86 83.4509 28.1152 293.457 512.842 78.9621 -14.1045 -23.4261 -802.195 PRESSAVG: 1621000 817.421 286.671 161.657 286.671 507.092 73.2615 171.431 75.114 -1298.86 GPRESSAVG: 1621000 814.579 291.365 162.489 291.53 509.062 76.7038 172.874 70.1894 -1292.45 TIMING: 1621000 CPU: 37714, 0.0231705/step Wall: 37714, 0.0231705/step, 28.1844 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1621000 6392.9056 12240.4875 5052.0619 251.7433 -113739.4535 1374.9194 0.6203 0.0000 35072.0256 -53354.6899 307.2793 -88426.7155 -53177.7241 308.6801 -11713.5545 312.1683 455263.0198 8.5505 10.3975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1621000 WRITING COORDINATES TO DCD FILE AT STEP 1621000 WRITING COORDINATES TO RESTART FILE AT STEP 1621000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1621000 FINISHED WRITING RESTART VELOCITIES SMD 1621100 -22.0077 -7.2217 -10.3381 0 0 -34.3882 PRESSURE: 1621100 -11846.6 379.643 -324.161 379.643 -11727.3 235.38 -305.477 239.807 -13602.3 GPRESSURE: 1621100 340.544 273.331 -180.214 342.426 376.164 94.1982 -319.449 198.177 -1583.78 PRESSAVG: 1621100 771.346 225.799 -0.703915 225.799 376.374 64.6273 14.0446 67.6768 -1125.71 GPRESSAVG: 1621100 771.164 210.195 -6.70123 227.941 374.165 56.0832 7.43269 56.157 -1129.82 ENERGY: 1621100 6554.1076 12221.2772 5014.3646 240.0905 -113562.7509 1132.7717 1.1875 0.0000 35016.7673 -53382.1844 306.7951 -88398.9517 -53201.4827 308.6629 -12392.0581 -289.0253 456001.1709 7.3358 5.1695 SMD 1621200 -21.383 -7.66969 -10.4104 0 0 -29.4319 PRESSURE: 1621200 -11347.2 -13.5996 -191.311 -13.5996 -11418.1 -195.404 -172.403 -180.042 -12867.9 GPRESSURE: 1621200 1288.38 65.1052 -67.8259 0.1171 1029.08 -155.358 -61.8862 -98.8629 -691.733 PRESSAVG: 1621200 728.606 204.517 19.1234 204.517 346.292 -30.5327 36.1748 -19.6537 -1046.53 GPRESSAVG: 1621200 736.316 207.578 16.2653 201.851 347.668 -33.1522 38.2731 -15.8014 -1050.22 ENERGY: 1621200 6493.7869 12205.4526 4982.5504 244.1795 -114091.1087 1432.0222 1.5578 0.0000 35425.2541 -53306.3051 310.3740 -88731.5591 -53120.1287 308.7547 -11877.7610 541.9110 454071.1556 9.4574 11.2555 SMD 1621300 -21.277 -7.44746 -10.5438 0 0 -20.2316 PRESSURE: 1621300 -11595.4 297.74 -204.388 297.74 -11893 -17.6853 -190.81 -19.9534 -13180.1 GPRESSURE: 1621300 753.716 259.63 -334.543 431.361 545.328 22.7813 -53.2961 -107.856 -815.558 PRESSAVG: 1621300 745.366 149.343 5.00651 149.343 375.274 -24.5266 21.2985 -16.927 -1172.77 GPRESSAVG: 1621300 740.294 157.381 9.64453 150.414 375.327 -24.3131 28.6175 0.111388 -1174.19 ENERGY: 1621300 6499.4663 12206.3318 5063.6604 245.5301 -113992.4843 1492.6519 0.8792 0.0000 35150.1168 -53333.8477 307.9635 -88483.9645 -53153.4131 308.7464 -12222.8398 161.1622 454769.3428 -17.3767 -19.5215 SMD 1621400 -21.6966 -7.12456 -10.9123 0 -0 5.30123 PRESSURE: 1621400 -11682.9 85.2097 106.159 85.2097 -12020.4 177.265 109.081 177.377 -13479.6 GPRESSURE: 1621400 243.972 271.191 31.1915 145.308 603.613 7.15743 -194.423 270.298 -1158.11 PRESSAVG: 1621400 659.584 148.898 23.7452 148.898 463.464 96.0573 32.9837 92.983 -1141.09 GPRESSAVG: 1621400 655.365 145.079 22.9343 159.491 462.428 99.5457 39.0899 83.4557 -1130.9 ENERGY: 1621400 6498.2060 12254.1801 5034.7411 237.7216 -113369.9166 1073.7130 0.7742 0.0000 35077.1205 -53193.4601 307.3239 -88270.5806 -53010.4418 308.7314 -12394.2913 -103.5078 455454.4748 -6.0123 -4.3678 SMD 1621500 -21.7497 -6.80851 -10.4939 0 0 -23.8375 PRESSURE: 1621500 -11504.6 -112.998 322.189 -112.998 -11974.7 -5.3983 321.409 -5.52379 -13503.1 GPRESSURE: 1621500 1065.65 24.3631 140.885 -15.921 370.596 6.09176 109.239 -8.23056 -1304.5 PRESSAVG: 1621500 799.106 77.4007 129.381 77.4007 395.761 102.757 129.178 100.59 -1101.77 GPRESSAVG: 1621500 793.265 80.6056 133.389 68.8612 406.286 107.211 113.819 90.4968 -1106.99 ENERGY: 1621500 6514.4122 12261.4311 5102.9160 248.1619 -113799.7435 1338.2324 0.4567 0.0000 35181.6503 -53152.4828 308.2397 -88334.1331 -52969.5835 309.0421 -12327.4408 43.9138 454679.6993 31.0318 30.8519 SMD 1621600 -22.2587 -6.85691 -10.5892 0 0 -17.286 PRESSURE: 1621600 -11093 65.0887 -13.3357 65.0887 -11974.3 -0.463636 -10.4334 -10.3077 -12859.9 GPRESSURE: 1621600 1064.26 142.5 84.4083 122.749 266.03 -182.716 143.835 8.27902 -904.089 PRESSAVG: 1621600 707.701 106.935 149.546 106.935 346.44 -6.39509 149.232 -12.6847 -1150.88 GPRESSAVG: 1621600 718.134 103.724 145.053 107.418 336.958 -9.90682 154.909 -6.30469 -1150.15 ENERGY: 1621600 6405.8993 12206.5973 5005.7053 224.0774 -113315.9105 902.4178 1.1605 0.0000 35368.2446 -53201.8082 309.8746 -88570.0528 -53009.6914 309.2301 -11975.7121 142.0674 454938.0368 -32.2473 -31.6873 SMD 1621700 -22.3554 -6.61714 -10.5457 0 0 -20.3788 PRESSURE: 1621700 -11743.1 283.438 176.453 283.438 -11859.4 -625.011 180.547 -626.791 -13583.1 GPRESSURE: 1621700 373.538 221.43 295.554 90.8257 261.166 -328.074 16.1097 -274.655 -1338.32 PRESSAVG: 1621700 646.321 76.193 111.769 76.193 478.936 34.1829 118.111 28.7548 -1092.33 GPRESSAVG: 1621700 637.72 75.8923 105.501 77.3192 482.944 43.2277 130.693 35.2123 -1091.93 ENERGY: 1621700 6360.6689 12190.9210 5018.6924 244.2100 -113549.9092 1156.3986 1.3060 0.0000 35350.0287 -53227.6836 309.7150 -88577.7124 -53039.7417 308.7441 -12395.1965 -234.5395 455733.4148 10.9741 9.5795 SMD 1621800 -22.3818 -6.24987 -10.5774 0 0 -18.2458 PRESSURE: 1621800 -12039.4 373.945 240.857 373.945 -11529.2 -510.919 244.856 -514.009 -13330.2 GPRESSURE: 1621800 495.912 169.378 369.598 73.7287 524.659 -402.018 115.615 -164.693 -1191.17 PRESSAVG: 1621800 742.288 213.008 128.021 213.008 458.54 -72.9123 129.92 -74.4897 -1169.96 GPRESSAVG: 1621800 752.788 213.68 136.726 202.013 459.282 -79.369 122.368 -83.0126 -1171.14 ENERGY: 1621800 6331.6334 12186.8011 4969.1334 233.5540 -113463.4531 1109.0689 1.9849 0.0000 35292.8306 -53338.4468 309.2138 -88631.2774 -53147.8675 308.2977 -12299.5912 -56.8672 456188.8133 10.2899 13.6446 SMD 1621900 -22.2972 -6.15484 -10.8704 0 -0 2.04311 PRESSURE: 1621900 -11896.7 420.988 420.198 420.988 -12019.7 18.8598 421.111 17.748 -13315.9 GPRESSURE: 1621900 413.213 177.754 271.632 170.94 241.18 -53.1938 282.564 92.3642 -974.066 PRESSAVG: 1621900 638.609 166.04 67.7623 166.04 470.635 -41.0897 71.1177 -44.139 -987.323 GPRESSAVG: 1621900 634.419 158.252 69.6687 175.129 469.813 -49.1277 59.0906 -32.4412 -992.726 ENERGY: 1621900 6449.5770 12231.6429 5080.7456 276.7564 -113643.6691 1128.2107 0.9496 0.0000 35228.5643 -53247.2226 308.6508 -88475.7869 -53061.2675 307.9225 -12410.7975 -106.5577 456471.4205 40.6405 37.1685 SMD 1622000 -22.5537 -6.39471 -10.5019 0 0 -23.6296 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1622000 -10973 378.392 313.569 378.392 -11378.9 107.952 318.629 103.314 -13007.6 GPRESSURE: 1622000 1368.72 203.501 310.359 9.22584 786.91 -0.127861 177.079 13.1648 -935.558 PRESSAVG: 1622000 561.617 135.249 193.187 135.249 445.617 -75.2481 193.859 -79.4869 -1028.94 GPRESSAVG: 1622000 560.142 141.209 189.832 137.711 448.715 -66.8832 205.977 -84.9284 -1027.52 TIMING: 1622000 CPU: 37737.1, 0.023172/step Wall: 37737.1, 0.023172/step, 28.1797 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1622000 6397.5639 12171.2000 5025.9400 249.3318 -113810.5099 1524.1433 0.7825 0.0000 35250.5976 -53190.9510 308.8438 -88441.5486 -53002.1092 308.5710 -11786.5033 406.6905 456254.8167 -7.2346 -6.2219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1622000 WRITING COORDINATES TO DCD FILE AT STEP 1622000 WRITING COORDINATES TO RESTART FILE AT STEP 1622000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1622000 FINISHED WRITING RESTART VELOCITIES SMD 1622100 -22.4372 -7.36743 -10.4999 0 0 -23.8378 PRESSURE: 1622100 -11615.7 427.595 275.192 427.595 -11168.6 -224.521 278.194 -225.175 -12886.8 GPRESSURE: 1622100 853.813 220.939 401.122 166.776 896.439 -283.084 370.262 -246.781 -664.469 PRESSAVG: 1622100 545.844 128.457 95.6914 128.457 379.702 3.57167 97.374 2.328 -1089.27 GPRESSAVG: 1622100 551.852 135.874 95.9195 126.009 370.733 2.96613 89.4268 10.9466 -1083 ENERGY: 1622100 6397.2755 12173.2650 5064.3481 256.4138 -113547.1647 1348.7263 0.6690 0.0000 35016.2066 -53290.2603 306.7902 -88306.4669 -53106.5797 307.7513 -11890.3408 361.9277 457000.9873 -54.5735 -53.4731 SMD 1622200 -21.4379 -7.60425 -10.3883 0 0 -31.663 PRESSURE: 1622200 -11925.8 99.2761 -12.3168 99.2761 -11960.6 -213.198 -24.019 -214.137 -13335.4 GPRESSURE: 1622200 542.661 68.9529 46.3338 85.8714 277.732 -163.563 108.91 -249.51 -925.623 PRESSAVG: 1622200 667.284 42.7605 136.091 42.7605 399.349 -21.8613 136.642 -24.8151 -992.349 GPRESSAVG: 1622200 666.579 46.1766 139.872 47.8766 399.949 -16.4407 144.269 -28.8364 -996.863 ENERGY: 1622200 6538.8893 12195.2873 4993.2129 243.3955 -113441.3650 1167.2183 1.4652 0.0000 35116.3305 -53185.5661 307.6674 -88301.8965 -53001.7156 308.5174 -12407.2593 -35.0767 456694.6490 24.7612 23.2216 SMD 1622300 -20.9142 -7.08384 -10.2436 0 0 -41.7838 PRESSURE: 1622300 -11561.9 152.951 -113.836 152.951 -12035.4 -425.81 -111.816 -431.677 -13568.3 GPRESSURE: 1622300 511.942 209.939 -121.822 -42.6346 206.846 -212.704 16.325 -335.467 -1351.5 PRESSAVG: 1622300 665.186 213.132 144.116 213.132 435.842 -50.5062 137.08 -52.8024 -1048.16 GPRESSAVG: 1622300 662.342 200.667 138.402 208.893 434.58 -48.4995 125.266 -55.3728 -1049.52 ENERGY: 1622300 6437.5951 12212.5057 5037.1724 225.4380 -113295.2342 1112.2947 2.0279 0.0000 35057.1522 -53211.0482 307.1490 -88268.2004 -53026.2538 307.6268 -12388.5173 -210.9044 457144.6458 17.6222 15.8012 SMD 1622400 -21.3844 -7.54512 -9.96289 0 0 -61.3578 PRESSURE: 1622400 -11552.5 -7.82962 146.852 -7.82962 -11940.9 -315.875 153.839 -327.154 -13243.9 GPRESSURE: 1622400 555.709 78.623 298.147 130.254 270.759 -29.5865 278.371 9.76268 -1311.02 PRESSAVG: 1622400 654.617 88.497 123.442 88.497 369.039 -183.035 130.09 -192.213 -1008.9 GPRESSAVG: 1622400 649.64 105.658 124.679 83.4842 373.444 -182.916 139.503 -191.6 -1008.61 ENERGY: 1622400 6442.4283 12193.3224 5022.3277 258.5480 -113604.5105 1284.5906 1.6641 0.0000 35184.3552 -53217.2742 308.2634 -88401.6294 -53036.5933 308.8645 -12245.7833 -161.5159 457002.8650 4.9183 4.8252 SMD 1622500 -21.644 -7.15868 -9.84595 0 0 -69.552 PRESSURE: 1622500 -12190 58.1668 -108.044 58.1668 -11640.9 -370.399 -113.664 -382.309 -13248.2 GPRESSURE: 1622500 476.763 -51.8987 -128.345 72.2606 400.815 -107.204 -44.5684 -107.681 -1000.77 PRESSAVG: 1622500 716.356 81.297 92.4302 81.297 419.196 -77.5046 98.6012 -90.893 -1186.11 GPRESSAVG: 1622500 725.853 73.1958 98.4671 83.861 419.798 -86.6259 90.6984 -81.8186 -1184.75 ENERGY: 1622500 6442.0344 12136.0065 5021.2202 239.4516 -113687.1378 1546.6841 1.1753 0.0000 35020.5963 -53279.9693 306.8287 -88300.5656 -53094.3695 308.9385 -12359.7138 -41.0653 455878.6981 -16.8541 -13.0343 SMD 1622600 -22.0907 -7.01308 -10.2819 0 0 -39.33 PRESSURE: 1622600 -11439.9 237.514 -6.57693 237.514 -11614.2 -249.027 -13.4809 -249.899 -13455 GPRESSURE: 1622600 981.767 37.4356 124.316 54.6167 567.908 -165.016 -52.9392 -209.845 -1076.25 PRESSAVG: 1622600 642.707 108.747 -18.3237 108.747 547.103 -76.5819 -22.2474 -81.9355 -1095.71 GPRESSAVG: 1622600 632.912 106.291 -22.8375 105.793 550.106 -81.9185 -16.6628 -93.3439 -1098.16 ENERGY: 1622600 6365.8110 12219.3990 5003.4578 243.6128 -113522.3378 1339.4747 0.4683 0.0000 35090.2164 -53259.8977 307.4387 -88350.1142 -53070.2902 307.9344 -12169.7192 157.8084 456091.2505 31.3681 28.2853 SMD 1622700 -22.126 -6.81049 -10.3958 0 0 -31.4846 PRESSURE: 1622700 -12366.7 -103.18 110.59 -103.18 -12252.6 -58.9221 102.829 -57.7368 -13693.6 GPRESSURE: 1622700 -216.4 10.6774 6.86015 -20.5745 -252.237 -44.7169 164.42 24.2721 -1801.6 PRESSAVG: 1622700 628.608 134.512 -22.1079 134.512 498.775 -72.4706 -29.5153 -69.0172 -1138.6 GPRESSAVG: 1622700 628.152 129.899 -13.4636 132.685 490.01 -73.2142 -35.2635 -70.1173 -1140.71 ENERGY: 1622700 6380.3085 12291.3202 5023.0967 248.4131 -112919.5080 726.1282 0.1911 0.0000 35075.2426 -53174.8075 307.3075 -88250.0501 -52985.9770 308.6129 -12770.9422 -756.7466 457068.7086 -3.7385 -7.5161 SMD 1622800 -21.5857 -7.11237 -10.2413 0 0 -42.2935 PRESSURE: 1622800 -11373.2 108.615 48.3027 108.615 -11367 -92.7887 26.7187 -100.68 -12877.2 GPRESSURE: 1622800 777.109 9.90566 125.386 -48.575 794.232 -31.6433 78.5542 -276.388 -915.855 PRESSAVG: 1622800 653.541 96.6264 15.5974 96.6264 550.626 -100.086 -0.669125 -104.378 -1173.26 GPRESSAVG: 1622800 658.486 96.3753 3.37996 106.381 553.006 -97.4351 9.46698 -101.36 -1175.92 ENERGY: 1622800 6420.3930 12160.1234 5066.0217 294.8426 -113321.4798 1327.4606 1.0937 0.0000 34930.5579 -53120.9869 306.0398 -88051.5448 -52950.9024 309.0928 -11872.4665 218.4951 455746.5601 10.3007 11.8589 SMD 1622900 -21.7109 -7.36619 -10.1302 0 0 -50.0828 PRESSURE: 1622900 -11782.8 89.6188 -2.68717 89.6188 -11466.3 -25.1571 -10.3529 -36.868 -13222.9 GPRESSURE: 1622900 347.409 -2.69435 187.051 -11.5069 453.106 -90.5575 38.563 -103.631 -1147.95 PRESSAVG: 1622900 667.137 134.468 13.7878 134.468 487.232 -27.6069 2.22755 -34.6167 -1155.84 GPRESSAVG: 1622900 666.892 134.636 20.7138 132.515 484.628 -17.1584 5.51288 -41.4394 -1146.23 ENERGY: 1622900 6450.5171 12093.8778 5042.7677 261.7995 -113242.6843 1241.5897 1.9022 0.0000 35080.2974 -53069.9328 307.3517 -88150.2303 -52883.6092 308.6743 -12157.3637 -115.8110 456866.4472 -0.4916 1.7618 SMD 1623000 -21.8593 -7.17681 -10.14 0 0 -49.4661 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1623000 -11580.2 41.1587 -222.02 41.1587 -11242.1 -424.042 -228.382 -433.934 -13266.4 GPRESSURE: 1623000 496.478 68.2971 -49.3984 198.765 701.956 -208.635 -82.213 -372.141 -1043.23 PRESSAVG: 1623000 700.063 59.1607 43.9889 59.1607 435.145 52.9622 38.1796 40.5617 -1160.96 GPRESSAVG: 1623000 708.429 58.2823 47.9325 61.1333 430.51 45.3356 28.5317 39.6415 -1157.28 TIMING: 1623000 CPU: 37760.4, 0.0232042/step Wall: 37760.4, 0.0232042/step, 28.2124 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1623000 6389.6772 12130.0008 4989.2899 259.0454 -113321.0494 1275.5549 1.9252 0.0000 35259.4856 -53016.0704 308.9217 -88275.5561 -52827.4675 308.8476 -12029.5700 51.7337 456736.4969 -8.5835 -6.1141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1623000 WRITING COORDINATES TO DCD FILE AT STEP 1623000 WRITING COORDINATES TO RESTART FILE AT STEP 1623000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1623000 FINISHED WRITING RESTART VELOCITIES SMD 1623100 -21.7588 -7.18857 -10.1203 0 0 -50.9089 PRESSURE: 1623100 -12048.5 188.935 -51.074 188.935 -12392 142.017 -67.6048 133.798 -13775.4 GPRESSURE: 1623100 374.466 264.613 1.71408 144.979 -62.5029 121.289 40.031 148.929 -1515.69 PRESSAVG: 1623100 697.884 73.8945 57.4251 73.8945 409.928 82.2705 41.075 70.7 -1082.93 GPRESSAVG: 1623100 699.625 78.8908 38.9601 61.1956 417.848 75.902 45.1767 78.2002 -1083.96 ENERGY: 1623100 6449.6815 12106.2604 5026.7801 252.8227 -113183.1771 974.1697 1.3021 0.0000 35289.6315 -53082.5292 309.1858 -88372.1606 -52894.7328 308.2788 -12738.6630 -401.2436 456929.3767 8.2925 11.1697 SMD 1623200 -21.6885 -7.04404 -10.2263 0 0 -43.6086 PRESSURE: 1623200 -11991.8 29.8819 268.38 29.8819 -11808.3 -95.0777 257.635 -104.688 -12771.6 GPRESSURE: 1623200 535.173 232.615 71.6908 106.711 356.601 -131.932 127.277 -249.674 -760.729 PRESSAVG: 1623200 514.229 100.611 75.377 100.611 426.545 42.7098 61.2657 36.8436 -984.322 GPRESSAVG: 1623200 513.131 96.5769 92.3448 110.292 427.892 49.5506 64.8657 24.7709 -990.479 ENERGY: 1623200 6352.2608 12222.6774 4988.3166 259.5792 -113236.7221 1076.6164 1.0664 0.0000 35212.5303 -53123.6749 308.5103 -88336.2052 -52939.3008 309.0864 -12190.5835 43.6815 455794.6676 -14.5159 -16.4853 SMD 1623300 -21.7546 -7.0715 -10.4225 0 0 -30.0527 PRESSURE: 1623300 -11944.8 284.114 458.688 284.114 -11629.6 295.125 452.839 285.526 -12844.2 GPRESSURE: 1623300 475.551 175.568 264.339 228.934 427.12 108.177 253.263 -97.0113 -766.541 PRESSAVG: 1623300 530.314 187.529 45.7077 187.529 410.997 12.7899 39.2028 5.69788 -929.376 GPRESSAVG: 1623300 522.988 190.236 43.4242 187.373 397.364 5.93348 34.9664 18.0109 -929.53 ENERGY: 1623300 6389.5383 12173.6271 5041.2452 251.5351 -113155.0679 1116.5235 0.8702 0.0000 35071.8439 -53109.8846 307.2777 -88181.7284 -52922.2885 308.1298 -12139.5379 45.3769 456033.2633 3.9784 -3.0591 SMD 1623400 -22.1569 -6.9575 -10.4986 0 0 -24.8345 PRESSURE: 1623400 -11642.8 390.729 -50.6275 390.729 -11730.2 -7.82926 -53.5216 -21.1438 -13094.1 GPRESSURE: 1623400 679.966 115.617 -35.3445 428.934 183.165 -223.783 -277.13 -86.8337 -946.728 PRESSAVG: 1623400 561.765 119.414 77.6539 119.414 343.67 26.6384 71.5387 13.7072 -896.5 GPRESSAVG: 1623400 561.677 118.033 75.2295 103.51 359.472 32.8829 73.7683 5.04253 -899.388 ENERGY: 1623400 6397.4653 12136.1275 5015.4836 271.0630 -113403.7164 1314.4752 1.0355 0.0000 35207.1316 -53060.9348 308.4630 -88268.0664 -52874.1264 308.8019 -12155.7218 -27.8656 455715.0116 2.9784 7.2539 SMD 1623500 -22.1837 -7.02065 -10.3572 0 0 -34.7228 PRESSURE: 1623500 -11460.6 47.3062 182.453 47.3062 -10692 66.0796 183.806 52.0972 -12765.8 GPRESSURE: 1623500 996.748 87.1193 41.6367 37.3938 805.8 76.4215 182.671 93.9358 -740.882 PRESSAVG: 1623500 629.735 199.398 105.856 199.398 375.203 -20.6133 103.721 -35.1483 -986.538 GPRESSAVG: 1623500 635.159 196.004 107.245 214.655 373.583 -18.7739 105.102 -35.4375 -988.597 ENERGY: 1623500 6337.0537 12091.5707 4997.8307 293.8394 -113494.5810 1344.8551 1.8385 0.0000 35270.6479 -53156.9450 309.0195 -88427.5929 -52963.0133 308.6183 -11639.4722 353.8885 455867.7769 6.1331 6.7148 SMD 1623600 -21.5898 -7.24533 -9.77709 0 0 -75.1006 PRESSURE: 1623600 -11625.6 171.425 162.451 171.425 -11291.4 259.929 158.167 257.253 -13366.9 GPRESSURE: 1623600 621.589 20.5833 58.5825 169.319 734.241 379.768 71.8415 123.407 -1231.89 PRESSAVG: 1623600 646.507 46.6802 -3.66605 46.6802 412.154 12.9485 -1.19223 2.7012 -1129.65 GPRESSAVG: 1623600 649.465 47.3499 -13.7481 43.0521 406.755 13.7812 1.01746 15.1288 -1130.08 ENERGY: 1623600 6344.1611 12126.5433 5009.7373 247.6679 -113534.2349 1276.8209 2.4105 0.0000 35502.2015 -53024.6923 311.0482 -88526.8938 -52836.5671 308.5145 -12094.6370 41.3114 456056.5221 -23.6620 -24.6213 SMD 1623700 -21.3657 -7.38516 -9.24005 0 0 -112.483 PRESSURE: 1623700 -11633.4 -74.1571 59.9788 -74.1571 -12052.8 210.136 57.3574 206.456 -13139.7 GPRESSURE: 1623700 641.731 305.72 92.9267 193.208 474.232 226.749 94.8669 231.943 -1136.71 PRESSAVG: 1623700 610.323 167.229 83.604 167.229 472.406 85.6921 83.3257 81.2836 -1040.94 GPRESSAVG: 1623700 612.243 163.747 89.5613 171.747 477.867 82.2427 84.8682 85.6695 -1036.36 ENERGY: 1623700 6432.8390 11995.0505 5010.0748 271.1057 -113352.6844 1256.0920 1.6497 0.0000 35433.5877 -52952.2851 310.4471 -88385.8728 -52769.7391 309.3787 -12275.2985 -6.9152 456434.9345 13.9306 17.9152 SMD 1623800 -21.9007 -7.63383 -9.09622 0 0 -122.546 PRESSURE: 1623800 -11712.9 158.849 89.804 158.849 -11928.3 23.9342 80.6912 28.2373 -13311.5 GPRESSURE: 1623800 391.111 -20.8031 30.7087 176.696 365.778 231.861 93.8001 19.4654 -1566.54 PRESSAVG: 1623800 623.806 66.1032 81.2151 66.1032 482.32 36.2122 71.7355 35.6418 -1013.23 GPRESSAVG: 1623800 613.362 61.6451 77.0897 64.8039 485.913 35.2669 68.3301 21.1074 -1012.39 ENERGY: 1623800 6450.3968 12093.1446 5114.5601 262.0473 -113297.5090 1251.4531 1.6066 0.0000 35171.9536 -52952.3470 308.1548 -88124.3006 -52769.4454 309.4061 -12317.5919 -269.8843 457224.3028 30.9646 28.9601 SMD 1623900 -21.9586 -7.41327 -9.63554 0 0 -85.1437 PRESSURE: 1623900 -11815.8 -169.153 -156.408 -169.153 -12156.1 48.1534 -174.821 53.0669 -13217.7 GPRESSURE: 1623900 444.17 -63.9669 -194.514 -12.1691 330.359 143.629 -54.0689 -100.481 -985.388 PRESSAVG: 1623900 483.831 151.723 103.168 151.723 517.431 48.6088 85.7322 51.8584 -1005.19 GPRESSAVG: 1623900 489.965 161.406 109.388 144.325 510.982 40.084 83.3942 67.7607 -1013.31 ENERGY: 1623900 6459.7286 12091.8871 5059.0678 254.6709 -113276.6237 1321.8589 1.0613 0.0000 35290.7479 -52797.6012 309.1956 -88088.3491 -52613.3666 308.9100 -12396.5245 -70.2864 456613.3360 -1.3093 -4.1222 SMD 1624000 -21.8605 -6.91276 -10.3186 0 0 -37.7525 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1624000 -11747.8 -14.8311 128.881 -14.8311 -11595.4 182.782 116.917 178.944 -13148.3 GPRESSURE: 1624000 734.814 59.0484 225.843 39.0496 683.806 105.859 88.6661 1.24932 -1015.13 PRESSAVG: 1624000 502.597 57.9332 143.592 57.9332 584.498 -14.106 132.52 -14.0933 -1129.19 GPRESSAVG: 1624000 508.293 65.9775 136.178 60.9919 577.317 -2.44534 139.397 -15.5169 -1122.27 TIMING: 1624000 CPU: 37783.7, 0.0233757/step Wall: 37783.7, 0.0233757/step, 28.4145 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1624000 6437.0967 12213.3804 5041.3161 253.4339 -113368.0297 1306.8625 1.1722 0.0000 35388.2502 -52726.5177 310.0498 -88114.7679 -52535.8599 309.9111 -12163.8442 134.4962 456910.7200 -14.0314 -12.2215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1624000 WRITING COORDINATES TO DCD FILE AT STEP 1624000 WRITING COORDINATES TO RESTART FILE AT STEP 1624000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1624000 FINISHED WRITING RESTART VELOCITIES SMD 1624100 -21.87 -6.88374 -10.3595 0 0 -34.9809 PRESSURE: 1624100 -12281.4 -95.7626 255.427 -95.7626 -11895.4 99.2113 236.324 87.8799 -13584.5 GPRESSURE: 1624100 24.6129 3.19535 265.399 142.526 156.108 -19.2649 241.689 -60.4609 -1410.11 PRESSAVG: 1624100 565.856 37.5524 193.174 37.5524 625.598 -41.4598 179.15 -43.9519 -1148.58 GPRESSAVG: 1624100 559.541 31.421 202.889 37.8222 631.124 -40.5546 175.139 -49.613 -1151.67 ENERGY: 1624100 6351.4026 12203.0266 5040.8928 254.7572 -113212.6007 1191.1852 2.3902 0.0000 35413.5978 -52755.3482 310.2719 -88168.9460 -52565.1944 310.1957 -12587.1196 -409.7960 457737.0051 14.2920 12.9994 SMD 1624200 -21.7534 -6.98763 -10.0912 0 0 -53.6905 PRESSURE: 1624200 -11631.4 226.363 -284.372 226.363 -11745.2 99.3278 -294.602 91.4526 -13488.6 GPRESSURE: 1624200 673.614 113.276 -263.558 312.992 233.175 -25.695 -195.683 15.47 -1222.77 PRESSAVG: 1624200 590.166 75.246 66.7275 75.246 560.27 33.5914 49.931 24.4962 -1237.92 GPRESSAVG: 1624200 585.678 68.7545 64.7973 79.6782 558.55 26.3243 47.5985 12.8028 -1233.75 ENERGY: 1624200 6423.2135 12336.9531 5035.1259 264.5823 -113361.8893 1178.9266 1.2133 0.0000 35370.9740 -52750.9007 309.8985 -88121.8747 -52564.1629 309.8809 -12288.3970 -105.3275 456831.7503 -29.1625 -29.8408 LDB: ============= START OF LOAD BALANCING ============== 37832.8 LDB: ============== END OF LOAD BALANCING =============== 37832.8 SMD 1624300 -21.6486 -7.16776 -9.84802 0 0 -70.6585 PRESSURE: 1624300 -11467.1 -24.2037 -45.3348 -24.2037 -10792.6 -28.9428 -58.1129 -37.7579 -12708.5 GPRESSURE: 1624300 741.339 106.016 116.327 -215.078 1302.17 -201.461 -116.249 -176.254 -514.852 PRESSAVG: 1624300 596.155 103.381 184.004 103.381 562.656 -34.2791 171.041 -42.8813 -1202.36 GPRESSAVG: 1624300 593.909 115.456 184.286 91.7513 560.949 -27.8102 159.856 -39.6984 -1200.67 ENERGY: 1624300 6403.1875 12103.3213 5029.5419 256.7207 -113317.4411 1326.7827 1.5274 0.0000 35448.2254 -52748.1342 310.5753 -88196.3596 -52562.9829 310.2710 -11656.0677 509.5535 456048.8822 -14.5179 -15.2703 LDB: ============= START OF LOAD BALANCING ============== 37835.1 LDB: TIME 37835.1 LOAD: AVG 1.54075 MAX 1.60033 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25914 LDB: TIME 37835.1 LOAD: AVG 1.54075 MAX 1.60033 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25914 LDB: ============== END OF LOAD BALANCING =============== 37835.1 SMD 1624400 -21.8412 -7.08632 -9.92711 0 0 -65.2331 PRESSURE: 1624400 -11476.9 -7.30723 178.664 -7.30723 -10958.5 240.702 163.456 241.289 -13225.2 GPRESSURE: 1624400 562.881 -23.265 141.47 -29.3095 980.803 116.211 178.343 159.893 -1197.12 PRESSAVG: 1624400 615.738 84.3949 68.0374 84.3949 514.152 77.2223 57.3369 76.8743 -1109.98 GPRESSAVG: 1624400 622.491 85.0592 67.1114 97.8546 509.221 73.1337 53.8138 82.6671 -1109.82 ENERGY: 1624400 6338.2597 12161.1758 5004.9555 251.8198 -113100.7578 1163.8473 1.3622 0.0000 35430.1863 -52749.1512 310.4173 -88179.3376 -52562.1128 309.2654 -11886.8621 115.5222 457055.0778 6.6383 7.2964 SMD 1624500 -21.8464 -6.9257 -10.1383 0 0 -50.6277 PRESSURE: 1624500 -11727.6 41.12 10.6359 41.12 -11480.5 85.6307 -10.4991 91.7575 -12663.9 GPRESSURE: 1624500 479.947 116.305 -11.0239 -47.9618 526.553 141.212 -46.6745 183.942 -802.099 PRESSAVG: 1624500 581.948 88.7277 40.1164 88.7277 498.187 29.9599 21.2966 34.6911 -967.229 GPRESSAVG: 1624500 582.014 88.992 33.9142 82.6205 504.836 35.4842 34.1275 25.5378 -965.227 ENERGY: 1624500 6397.1500 12232.1557 4986.8528 258.5203 -113081.9296 1235.7081 1.2405 0.0000 35292.3000 -52678.0023 309.2092 -87970.3023 -52490.9535 310.1700 -11957.3342 68.1339 457297.3892 37.6354 40.5408 SMD 1624600 -22.1196 -7.10091 -10.2518 0 0 -42.8116 PRESSURE: 1624600 -11594.1 275.341 -65.3264 275.341 -11634.4 434.318 -88.4633 438.446 -13170.9 GPRESSURE: 1624600 630.979 273.889 -227.548 558.705 526.054 222.785 -283.493 287.611 -992.397 PRESSAVG: 1624600 608.232 31.3359 16.2452 31.3359 505.52 240.387 -4.88615 244.382 -1070.74 GPRESSAVG: 1624600 608.128 26.1196 18.3904 34.2228 518.594 243.387 3.37634 245.299 -1073.46 ENERGY: 1624600 6426.5288 12234.7033 5082.6662 252.4124 -113431.2781 1296.0934 1.5153 0.0000 35420.4444 -52716.9143 310.3319 -88137.3587 -52532.6572 309.9732 -12133.1149 54.8786 457090.8270 14.3370 17.7526 SMD 1624700 -22.0133 -6.68297 -10.4739 0 0 -27.4527 PRESSURE: 1624700 -12541.7 144.37 -115.623 144.37 -12046.5 301.343 -130.807 306.41 -13666.6 GPRESSURE: 1624700 -76.095 10.238 -225.593 -8.42107 23.9704 114.551 -151.028 249.172 -1387.31 PRESSAVG: 1624700 576.139 104.796 86.6062 104.796 477.945 170.784 68.4556 174.017 -1010.62 GPRESSAVG: 1624700 579.012 109.658 86.3972 101.565 472.981 167.879 70.3987 181.142 -1011.76 ENERGY: 1624700 6403.3038 12167.3073 5071.5670 244.4616 -112873.8139 988.0874 1.1244 0.0000 35212.6209 -52785.3414 308.5111 -87997.9623 -52599.9467 309.5219 -12751.6088 -479.8128 457123.0301 14.4868 13.4115 SMD 1624800 -21.985 -6.82447 -11.3866 0 -0 35.8903 PRESSURE: 1624800 -12306.6 409.404 115.509 409.404 -12331.7 -79.4535 105.957 -75.6891 -13955.5 GPRESSURE: 1624800 171.437 99.5485 108.323 23.4329 51.5034 -182.701 209.027 -44.1524 -1589.45 PRESSAVG: 1624800 641.342 189.443 101.139 189.443 556.445 99.6971 87.0207 103.105 -1155.95 GPRESSAVG: 1624800 632.642 169.036 104.77 202.565 553.332 91.3866 88.9733 110.51 -1148.5 ENERGY: 1624800 6439.0981 12327.1654 5065.4345 257.9344 -113161.2390 1110.6486 1.5300 0.0000 35255.8109 -52703.6172 308.8895 -87959.4282 -52522.8893 309.8530 -12864.6111 -455.5040 456059.1517 13.9444 12.4903 SMD 1624900 -22.0758 -7.28906 -11.6579 0 -0 54.6697 PRESSURE: 1624900 -11768.1 482.003 25.9852 482.003 -11582.5 198.803 7.07435 209.22 -13244.3 GPRESSURE: 1624900 676.822 437.039 73.1518 250.454 559.462 188.778 144.675 311.505 -901.46 PRESSAVG: 1624900 568.008 211.685 123.328 211.685 467.913 87.8474 106.662 95.2656 -1011.11 GPRESSAVG: 1624900 571.865 227.166 124.429 196.914 461.778 98.9451 104.721 76.082 -1019.97 ENERGY: 1624900 6356.0571 12265.8406 5002.4794 242.2756 -113298.1356 1317.4977 1.3720 0.0000 35328.9613 -52783.6519 309.5304 -88112.6132 -52600.7880 310.5497 -12198.3078 111.6080 455482.5360 8.2694 4.5560 SMD 1625000 -21.6063 -7.40774 -10.6569 0 0 -14.9467 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1625000 -11520.9 381.59 294.045 381.59 -12313.5 -271.02 265.639 -250.339 -13578.7 GPRESSURE: 1625000 507.464 187.886 450.642 140.761 151.359 -149.271 298.494 -168.736 -1361.89 PRESSAVG: 1625000 557.017 189.956 119.555 189.956 526.333 79.1835 92.6243 92.5448 -1036.76 GPRESSAVG: 1625000 558.554 186.386 114.909 199.474 522.474 76.3026 78.8552 95.9359 -1038.71 TIMING: 1625000 CPU: 37807, 0.0232354/step Wall: 37807, 0.0232354/step, 28.2375 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1625000 6333.1712 12140.7202 5102.1105 239.8636 -113195.7531 1118.7265 2.3367 0.0000 35387.1567 -52871.6678 310.0403 -88258.8244 -52686.5918 309.6516 -12471.0417 -234.3564 455826.6559 15.5285 14.1077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1625000 WRITING COORDINATES TO DCD FILE AT STEP 1625000 WRITING COORDINATES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART VELOCITIES SMD 1625100 -21.46 -7.23743 -10.0192 0 0 -59.318 PRESSURE: 1625100 -11661.8 -24.6213 88.0914 -24.6213 -11577.6 -8.72509 67.0243 10.1348 -12731.6 GPRESSURE: 1625100 820.417 24.0788 100.845 25.265 514.446 -57.6465 118.862 307.031 -699.357 PRESSAVG: 1625100 534.719 203.069 87.8621 203.069 558.236 -40.2758 61.2095 -21.0833 -1106.65 GPRESSAVG: 1625100 527.054 205.574 92.6357 196.323 562.552 -43.2333 68.3136 -14.1766 -1104.2 ENERGY: 1625100 6339.6637 12280.2034 5067.8727 264.0984 -113151.6263 1124.8734 2.5243 0.0000 35307.6553 -52764.7352 309.3437 -88072.3904 -52576.7863 309.1243 -11990.3406 211.8353 455751.5060 -4.5665 -4.8643 SMD 1625200 -21.9752 -6.92152 -10.019 0 0 -59.4038 PRESSURE: 1625200 -12102.9 46.7379 173.181 46.7379 -12022.2 -200.938 156.689 -173.781 -13582.1 GPRESSURE: 1625200 176.958 -197.614 78.365 30.5531 -46.7209 -149.733 40.0627 55.2426 -1518.38 PRESSAVG: 1625200 732.372 199.027 64.7301 199.027 424.342 -67.3891 48.2482 -43.4795 -1156.12 GPRESSAVG: 1625200 739.531 200.815 53.7991 199.098 428.107 -60.9715 57.0814 -35.0961 -1154.8 ENERGY: 1625200 6385.8103 12212.3149 5032.5235 247.8227 -112991.8307 977.9863 2.6131 0.0000 35315.7674 -52816.9925 309.4148 -88132.7599 -52630.8363 309.5341 -12569.0577 -462.7151 456545.3420 0.1988 4.2794 SMD 1625300 -21.6578 -7.24077 -10.51 0 0 -25.3583 PRESSURE: 1625300 -11944.8 602.016 136.466 602.016 -12342.5 -278.644 109.82 -258.069 -12836.7 GPRESSURE: 1625300 440.962 357.278 125.266 270.461 80.8666 -324.44 107.457 -185.998 -938.87 PRESSAVG: 1625300 720.893 168.648 120.48 168.648 371.198 -59.5737 97.2717 -34.6929 -1091.08 GPRESSAVG: 1625300 724.649 160.849 140.64 173.647 372.616 -62.7066 82.4613 -41.7438 -1088.55 ENERGY: 1625300 6426.5163 12070.4312 5051.3252 252.6060 -113042.3097 1094.3247 3.0769 0.0000 35238.9469 -52905.0826 308.7417 -88144.0295 -52727.5727 308.7412 -12374.6641 -139.0137 455075.3237 0.3361 2.9063 SMD 1625400 -21.5526 -7.05928 -11.0742 0 -0 13.7742 PRESSURE: 1625400 -11245.1 -174.268 84.9862 -174.268 -11011.6 -24.1193 40.2864 -1.76004 -12567 GPRESSURE: 1625400 1150.03 -172.251 192.182 -78.8628 1035.22 44.1605 235.849 -8.34362 -590.026 PRESSAVG: 1625400 715.607 135.048 112.668 135.048 424.347 -28.4623 77.6776 -8.58664 -1151.84 GPRESSAVG: 1625400 706.277 140.764 96.2914 138.193 411.661 -31.5871 100.015 -6.48995 -1150.47 ENERGY: 1625400 6257.0072 12235.6601 5090.1224 255.9898 -113033.7670 1063.3303 4.9448 0.0000 35184.7026 -52942.0099 308.2665 -88126.7125 -52757.4049 308.5376 -11607.8888 531.7435 454091.6194 -3.9604 -10.8442 SMD 1625500 -21.5849 -7.19409 -10.7489 0 0 -8.90121 PRESSURE: 1625500 -11404.6 488.119 -13.8338 488.119 -11467.4 109.637 -43.5333 128.577 -13472.8 GPRESSURE: 1625500 642.582 349.458 178.915 315.689 398.281 170.202 77 93.6991 -1341.95 PRESSAVG: 1625500 715.842 115.783 123.795 115.783 395.626 -13.8512 87.5244 6.21299 -1172.07 GPRESSAVG: 1625500 712.887 120.313 128.551 113.907 398.833 -10.0014 75.7013 4.77043 -1177.02 ENERGY: 1625500 6354.4301 12034.2700 5063.5643 272.6406 -112827.1256 928.6229 3.6620 0.0000 35189.6981 -52980.2377 308.3102 -88169.9358 -52795.4255 308.7630 -12114.9445 -100.3608 454949.1046 -20.2007 -21.7678 SMD 1625600 -21.5011 -6.82869 -10.483 0 0 -27.4445 PRESSURE: 1625600 -11080.9 16.1341 40.8909 16.1341 -11254.5 113.082 13.5523 140.121 -13356.1 GPRESSURE: 1625600 1031.91 108.603 160.133 -35.6887 670.157 30.5994 199.776 48.6589 -1094.67 PRESSAVG: 1625600 691.944 170.426 35.8195 170.426 486.755 26.234 3.45827 49.0066 -1111 GPRESSAVG: 1625600 701.216 165.677 35.2346 166.181 491.099 24.6648 -2.82345 51.4409 -1111.67 ENERGY: 1625600 6377.4619 12050.4402 5074.8399 262.3214 -113396.4889 1253.6474 3.6044 0.0000 35348.1653 -53026.0084 309.6986 -88374.1737 -52840.7868 309.1136 -11897.1502 202.4669 454501.1529 22.5678 26.8823 SMD 1625700 -21.6747 -6.8531 -10.7534 0 0 -8.7262 PRESSURE: 1625700 -11607.7 184.693 200.882 184.693 -11900.5 47.3984 174.875 69.5211 -13647.8 GPRESSURE: 1625700 343.939 88.4116 352.707 42.7157 126.75 -88.7706 389.777 -31.3951 -1391.8 PRESSAVG: 1625700 675.663 159.384 55.1353 159.384 443.965 40.4758 31.613 65.41 -1068.41 GPRESSAVG: 1625700 667.28 154.908 55.3119 155.269 445.834 33.3735 26.1593 67.1779 -1067.77 ENERGY: 1625700 6330.3511 12203.5687 5041.9351 245.2836 -113004.7672 942.8419 2.1806 0.0000 35172.9419 -53065.6643 308.1634 -88238.6062 -52874.5181 308.4719 -12385.3339 -307.0363 456163.1497 17.0739 15.1162 SMD 1625800 -21.7649 -6.80044 -10.828 0 0 -3.61615 PRESSURE: 1625800 -11909.2 178.308 13.1368 178.308 -11691.6 -32.7953 -13.6033 -18.6188 -13533.6 GPRESSURE: 1625800 -50.4013 208.786 183.483 124.028 184.336 -152.134 266.987 -142.36 -1247.61 PRESSAVG: 1625800 722.232 82.8616 28.9654 82.8616 388.812 -98.236 0.042696 -79.9211 -1048.06 GPRESSAVG: 1625800 737.52 92.9574 28.964 76.2376 386.15 -93.2206 6.06883 -87.0482 -1048.64 ENERGY: 1625800 6381.4395 12195.8566 5035.2303 259.3430 -112875.3410 837.4470 2.1484 0.0000 35220.3290 -52943.5471 308.5786 -88163.8761 -52756.3456 308.7455 -12378.1337 -371.2257 456812.1827 20.9929 25.0100 SMD 1625900 -21.9067 -6.78519 -10.3186 0 0 -39.0756 PRESSURE: 1625900 -11203.5 200.826 167.192 200.826 -11672 7.05651 142.162 22.2049 -13140.8 GPRESSURE: 1625900 805.166 136.094 -32.2837 -20.3185 705.309 34.6111 173.791 56.7549 -1196.68 PRESSAVG: 1625900 678.579 71.8149 -20.8597 71.8149 521.345 7.50908 -45.2853 21.7425 -1127.16 GPRESSAVG: 1625900 675.733 65.7454 -27.1183 87.1966 530.41 15.8829 -45.1917 19.5429 -1125.79 ENERGY: 1625900 6444.3171 12112.1717 5005.4830 250.3459 -113119.0199 1201.7047 2.9927 0.0000 35175.4930 -52926.5117 308.1858 -88102.0047 -52742.1620 308.2061 -12005.4181 104.5981 456025.6959 24.2536 26.7854 SMD 1626000 -21.9578 -7.09632 -9.79806 0 0 -75.3108 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1626000 -11840.3 415.455 217.04 415.455 -11544.2 325.992 200.7 342.526 -13489.8 GPRESSURE: 1626000 499.498 147.732 232.851 -48.8773 530.493 156.33 -31.9665 264.11 -1345.84 PRESSAVG: 1626000 540.903 151.011 -16.3636 151.011 551.512 89.719 -39.1302 105.795 -1108.1 GPRESSAVG: 1626000 542.541 152.808 -16.1419 145.441 538.571 78.479 -39.2695 107.949 -1108.26 TIMING: 1626000 CPU: 37830.1, 0.0231695/step Wall: 37830.1, 0.0231695/step, 28.151 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1626000 6423.7162 12100.7653 5011.0617 245.0521 -112935.8837 1202.9614 2.8253 0.0000 35032.6841 -52916.8177 306.9346 -87949.5018 -52733.0411 308.6537 -12291.4642 -105.2821 456825.0796 -5.2271 -9.0484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1626000 WRITING COORDINATES TO DCD FILE AT STEP 1626000 WRITING COORDINATES TO RESTART FILE AT STEP 1626000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1626000 FINISHED WRITING RESTART VELOCITIES SMD 1626100 -21.7944 -7.31467 -9.60453 0 0 -88.8265 PRESSURE: 1626100 -11277.5 446.29 -130.012 446.29 -11347.5 65.6787 -145.175 92.619 -12902.6 GPRESSURE: 1626100 895.031 19.6538 -52.742 174.4 703.675 -2.32134 -24.6595 -28.7683 -943.487 PRESSAVG: 1626100 627.295 48.3941 51.1999 48.3941 602.367 57.7717 40.1182 81.4054 -1255.09 GPRESSAVG: 1626100 627.366 50.2918 58.2368 44.8979 605.4 64.6097 45.7571 78.9796 -1255.34 ENERGY: 1626100 6304.4517 12247.4273 4973.1362 246.6381 -113329.7077 1346.6113 4.3939 0.0000 35323.3314 -52883.7178 309.4811 -88207.0492 -52692.7663 309.1567 -11842.5557 218.4064 456280.0356 -8.4746 -7.5251 SMD 1626200 -21.9164 -7.22109 -9.93733 0 0 -65.7738 PRESSURE: 1626200 -11428.9 263.908 32.7698 263.908 -11446.1 241.079 16.3772 263.061 -13248.5 GPRESSURE: 1626200 519.327 239.401 141.879 170.979 442.262 88.7807 -31.3917 257.108 -1214.06 PRESSAVG: 1626200 637.769 79.2048 55.2974 79.2048 527.452 42.778 42.2662 67.7118 -1167.03 GPRESSAVG: 1626200 627.39 84.1829 61.2541 94.3152 537.129 43.1492 38.8117 57.5896 -1172.36 ENERGY: 1626200 6418.4262 12190.4815 5015.3602 251.3339 -113137.4008 1179.0932 2.2700 0.0000 35142.4465 -52937.9893 307.8963 -88080.4358 -52752.6435 308.8510 -12041.1716 -84.1571 455968.9351 -0.6030 -2.6129 SMD 1626300 -21.7555 -6.82818 -10.444 0 0 -30.6427 PRESSURE: 1626300 -11397.9 231.067 338.523 231.067 -11327.5 186.16 315.139 218.149 -13537.6 GPRESSURE: 1626300 665.75 219.397 116.295 150.425 753.36 267.141 194.622 247.877 -1164.85 PRESSAVG: 1626300 603.656 83.0064 187.238 83.0064 431.109 180.704 164.987 207.301 -1152.51 GPRESSAVG: 1626300 601.741 81.9799 166.592 76.2748 430.322 180.86 159.418 226.02 -1139.37 ENERGY: 1626300 6486.0019 12103.3369 4937.8523 241.9781 -113040.3796 1094.3911 4.2068 0.0000 35264.0279 -52908.5846 308.9615 -88172.6125 -52731.3679 308.7835 -12087.6958 84.7544 455948.1075 -39.2494 -35.7699 SMD 1626400 -22.0951 -6.68871 -10.548 0 0 -23.4853 PRESSURE: 1626400 -12111.2 203.664 124.785 203.664 -11790.5 -127.144 92.6418 -103.042 -13317.5 GPRESSURE: 1626400 83.8421 102.983 -47.6629 10.6747 193.076 -36.3155 -178.203 -99.8828 -1079.02 PRESSAVG: 1626400 654.327 175.686 73.8784 175.686 483.938 8.24959 45.2755 35.2662 -1028.39 GPRESSAVG: 1626400 660.371 164.622 81.8072 170.098 486.049 6.54062 55.7277 27.1008 -1034.73 ENERGY: 1626400 6491.5315 12269.4078 5003.6200 255.2764 -113190.4573 931.2427 3.7593 0.0000 35300.1140 -52935.5056 309.2776 -88235.6196 -52747.6486 310.1660 -12406.4340 -267.3683 456584.5812 36.6263 37.2304 SMD 1626500 -22.4105 -6.73005 -9.94702 0 0 -65.3085 PRESSURE: 1626500 -11789.1 -56.6086 395.931 -56.6086 -12158.2 180.544 383.241 189.63 -13492.4 GPRESSURE: 1626500 549.418 -43.4708 230.461 -43.5587 199.737 32.3614 180.325 194.694 -1172.24 PRESSAVG: 1626500 692.153 142.459 86.486 142.459 496.133 94.4883 61.4787 112.104 -1265.41 GPRESSAVG: 1626500 694.431 148.872 96.6334 142.814 496.594 88.9411 58.4595 118.615 -1267.84 ENERGY: 1626500 6405.2005 12201.2094 4974.6692 270.3357 -113347.2875 1282.8297 1.0239 0.0000 35299.5386 -52912.4805 309.2726 -88212.0191 -52730.1742 310.0343 -12479.9313 -141.0293 455436.4407 -25.7084 -25.6051 SMD 1626600 -22.2283 -6.96417 -9.25347 0 0 -113.566 PRESSURE: 1626600 -11584.4 193.122 382.704 193.122 -11939.1 597.054 370.245 612.705 -12959.1 GPRESSURE: 1626600 616.117 144.311 362.588 167.95 433.186 413.625 336.408 388.857 -666.904 PRESSAVG: 1626600 691.964 111.378 102.203 111.378 436.228 64.0716 85.77 74.2253 -1142.38 GPRESSAVG: 1626600 697.378 109.278 100.133 116.485 436.384 65.4062 77.8914 76.3778 -1137.86 ENERGY: 1626600 6405.6910 12265.7139 5036.7039 241.6708 -113136.5322 1037.6012 1.8532 0.0000 35237.2062 -52910.0921 308.7265 -88147.2982 -52721.7605 309.5487 -12160.8559 127.4667 455340.7559 -4.7300 -1.3659 SMD 1626700 -22.0347 -7.1121 -9.20353 0 0 -117.105 PRESSURE: 1626700 -12334.6 417.278 -173.91 417.278 -12154.7 89.0099 -179.425 99.3798 -13229 GPRESSURE: 1626700 -103.399 291.452 -49.9973 156.43 223.59 175.27 -66.9485 -145.632 -1198.19 PRESSAVG: 1626700 686.635 232.999 135.375 232.999 511.065 25.1453 126.842 35.341 -1083.38 GPRESSAVG: 1626700 677.006 229.461 135.148 216.957 502.086 25.2274 133.153 28.8856 -1079.65 ENERGY: 1626700 6321.0099 12246.5486 5049.9651 239.0078 -112979.7641 1024.3416 0.9936 0.0000 35240.5456 -52857.3518 308.7557 -88097.8975 -52674.8402 309.9548 -12572.7733 -359.3314 456642.2708 38.1055 33.1476 SMD 1626800 -21.7373 -7.36065 -9.44074 0 0 -100.693 PRESSURE: 1626800 -11446.4 66.2998 -73.1951 66.2998 -11518.4 203.892 -79.0319 215.292 -12527 GPRESSURE: 1626800 891.704 94.1055 162.623 37.5828 696.001 60.4318 21.7705 76.7042 -474.766 PRESSAVG: 1626800 635.075 212.245 116.642 212.245 486.614 104.027 110.955 117.435 -1102.52 GPRESSAVG: 1626800 632.974 226.802 119.156 216.601 485.623 102.67 109.527 121.142 -1111.9 ENERGY: 1626800 6373.9745 12325.0665 5016.9784 246.9294 -113293.6293 1231.3989 0.5474 0.0000 35170.3088 -52928.4254 308.1404 -88098.7343 -52745.7528 308.7560 -11830.6262 370.9797 455393.2869 6.3900 2.2318 SMD 1626900 -21.7241 -7.36646 -10.0297 0 0 -59.845 PRESSURE: 1626900 -11451.3 727.383 -201.338 727.383 -11473.5 -46.5154 -211.321 -53.4512 -13470.4 GPRESSURE: 1626900 598.458 311.313 -29.8633 408.716 323.429 -14.56 -20.121 -233.306 -1533.51 PRESSAVG: 1626900 653.348 245.827 129.452 245.827 489.461 48.694 125.136 51.3566 -1142.52 GPRESSAVG: 1626900 659.583 243.154 132.214 249.405 488.541 45.0566 117.772 60.7598 -1138.29 ENERGY: 1626900 6365.7626 12183.9035 5079.8574 235.8602 -112872.7154 872.8784 0.8031 0.0000 35265.3864 -52868.2638 308.9734 -88133.6502 -52680.8942 309.2945 -12131.7299 -203.8729 456398.3934 0.0965 3.2786 SMD 1627000 -21.8897 -6.98189 -10.6312 0 0 -18.1229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1627000 -11702.3 446.055 -276.328 446.055 -11864.6 56.7058 -287.79 56.4322 -13596.4 GPRESSURE: 1627000 175.264 87.1263 -116.025 347.843 129.439 -108.263 -26.9225 161.204 -1494.13 PRESSAVG: 1627000 605.458 281.656 125.418 281.656 472.75 -6.21754 116.147 -9.96583 -1164.61 GPRESSAVG: 1627000 602.544 273.424 113.191 278.525 480.803 4.03908 129.744 -16.144 -1165.01 TIMING: 1627000 CPU: 37853.3, 0.0232078/step Wall: 37853.3, 0.0232078/step, 28.191 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1627000 6341.4405 12194.1396 5054.4654 263.0577 -113304.8055 1182.0955 1.1019 0.0000 35331.5556 -52936.9494 309.5531 -88268.5049 -52745.6870 309.2149 -12387.7570 -396.4761 456820.1197 -28.8021 -27.2200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1627000 WRITING COORDINATES TO DCD FILE AT STEP 1627000 WRITING COORDINATES TO RESTART FILE AT STEP 1627000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1627000 FINISHED WRITING RESTART VELOCITIES SMD 1627100 -21.7959 -6.16462 -10.6813 0 0 -14.7063 PRESSURE: 1627100 -12034.5 228.37 47.013 228.37 -11890.9 384.751 33.6867 383.229 -13306.6 GPRESSURE: 1627100 322.357 223.976 100.078 140.489 372.113 180.21 -29.9138 195.253 -1032.6 PRESSAVG: 1627100 604.851 193.26 126.116 193.26 493.863 81.234 111.364 78.786 -1014.95 GPRESSAVG: 1627100 606.95 195.36 128.427 197.005 489.632 80.3464 116.981 70.0058 -1014.6 ENERGY: 1627100 6488.8056 12361.4811 5080.7929 227.8614 -113405.9485 1123.5705 1.2112 0.0000 35232.7475 -52889.4783 308.6874 -88122.2257 -52707.2519 309.6724 -12410.6425 -112.7098 456851.1471 27.9198 27.3265 SMD 1627200 -22.3293 -6.80937 -10.8378 0 0 -3.90443 PRESSURE: 1627200 -11876 484.087 165.607 484.087 -12099.2 -225.661 157.042 -228.922 -13556.9 GPRESSURE: 1627200 410.603 267.143 78.987 57.231 117.298 -44.7814 242.353 -105.878 -1118.63 PRESSAVG: 1627200 632.963 201.814 93.739 201.814 455.988 -28.5074 79.1138 -27.4711 -1116.97 GPRESSAVG: 1627200 634.198 203.517 91.5177 203.349 458.573 -33.5091 62.953 -13.0498 -1109.78 ENERGY: 1627200 6355.7999 12199.6479 5034.7470 242.1062 -113299.3775 1176.5770 0.8973 0.0000 35300.4618 -52989.1404 309.2807 -88289.6022 -52802.4520 309.4006 -12510.7131 -196.9106 455979.9598 -9.3390 -5.6693 SMD 1627300 -21.9679 -6.90473 -11.2548 0 -0 25.0016 PRESSURE: 1627300 -11085.1 407.909 364.104 407.909 -11096.2 -141.38 361.418 -143.3 -13224.2 GPRESSURE: 1627300 752.242 100.593 232.132 164.48 791.959 184.798 383.804 49.4957 -1195.99 PRESSAVG: 1627300 605.022 178.763 108.406 178.763 397.451 -40.9157 102.837 -41.5976 -1088.34 GPRESSAVG: 1627300 605.188 171.66 107.011 180.552 389.676 -38.5149 104.634 -44.252 -1088.13 ENERGY: 1627300 6364.5151 12171.7753 5033.6164 247.5560 -113172.3407 1298.1869 1.3115 0.0000 35097.4341 -52957.9454 307.5019 -88055.3795 -52768.2870 309.4708 -11801.8191 116.0702 456294.7064 -28.6236 -31.0883 SMD 1627400 -21.5075 -7.21541 -11.0344 0 -0 9.61785 PRESSURE: 1627400 -11776.3 310.058 77.9533 310.058 -12175 -140.842 69.2966 -137.146 -13239.5 GPRESSURE: 1627400 320.429 143.365 -113.984 145.25 80.445 3.74007 -65.8751 -111.68 -1273.46 PRESSAVG: 1627400 723.709 106.772 82.1897 106.772 517.21 37.0513 70.1961 40.5129 -1130.35 GPRESSAVG: 1627400 724.295 106.096 87.4247 101.702 520.244 42.0004 79.133 27.1671 -1136.56 ENERGY: 1627400 6321.1521 12325.8286 4999.7727 253.5234 -113286.1113 1109.2999 2.2963 0.0000 35255.2560 -53018.9823 308.8846 -88274.2382 -52828.7414 309.0211 -12396.9426 -290.8603 457278.4547 36.8577 35.9928 SMD 1627500 -21.8727 -7.29204 -10.1782 0 0 -49.9431 PRESSURE: 1627500 -11601.8 441.937 360.706 441.937 -11888.6 -40.8529 345.061 -40.6808 -13513.1 GPRESSURE: 1627500 638.835 237.176 113.567 264.243 314.719 58.1804 232.883 -12.9751 -1509.14 PRESSAVG: 1627500 740.473 85.5192 161.048 85.5192 371.118 123.534 145.561 126.716 -1167.77 GPRESSAVG: 1627500 735.04 89.881 166.271 85.9733 374.786 114.012 132.411 130.124 -1168.69 ENERGY: 1627500 6440.0924 12220.4738 4938.2331 257.9773 -113352.9522 1284.7561 1.5409 0.0000 35179.0599 -53030.8186 308.2170 -88209.8784 -52846.9249 309.0446 -12334.5433 -185.1942 457162.0040 -18.7276 -19.6215 SMD 1627600 -21.993 -7.7634 -10.1275 0 0 -53.5361 PRESSURE: 1627600 -11511.7 56.4573 417.019 56.4573 -11284.7 379.615 408.53 377.748 -13421.9 GPRESSURE: 1627600 639.97 -1.93395 178.303 -7.67476 802.839 262.534 372.955 179.174 -1281.76 PRESSAVG: 1627600 823.196 167.753 148.855 167.753 425.074 152.728 140.806 149.01 -1207.44 GPRESSAVG: 1627600 824.971 158.052 146.98 171.331 423.252 154.103 147.512 149.518 -1207.7 ENERGY: 1627600 6334.3574 12243.5040 5040.1471 244.2430 -113512.6572 1287.0313 1.3186 0.0000 35340.9642 -53021.0916 309.6355 -88362.0559 -52836.5926 309.5357 -12072.7811 53.6838 456901.4898 13.6099 13.5060 SMD 1627700 -21.9656 -7.47426 -10.3614 0 0 -37.3495 PRESSURE: 1627700 -12011.2 -172.206 299.003 -172.206 -12580.7 132.971 289.367 131.216 -13626.4 GPRESSURE: 1627700 266.471 -102.104 424.919 -233.468 -177.144 143.723 404.927 -69.8652 -1386.8 PRESSAVG: 1627700 623.43 116.161 149.358 116.161 376.954 148.398 137.274 149.609 -1016.84 GPRESSAVG: 1627700 628.898 129.226 144.621 118.039 380.197 143.573 136.68 168.117 -1019.3 ENERGY: 1627700 6300.1590 12257.7920 5084.4669 259.3026 -113200.0967 1093.0445 0.7774 0.0000 35195.8625 -53008.6916 308.3643 -88204.5541 -52816.9938 308.5106 -12739.4385 -432.4916 457779.1839 -5.4853 -3.4001 SMD 1627800 -22.406 -7.13381 -10.6732 0 0 -15.7559 PRESSURE: 1627800 -11179.6 226.481 118.48 226.481 -11992.5 426.637 111.743 424.339 -13127.4 GPRESSURE: 1627800 781.863 80.7602 -13.1005 173.156 736.029 196.246 244.048 343.346 -853.757 PRESSAVG: 1627800 707.565 55.7305 126.763 55.7305 387.548 132.835 117.15 129.39 -1174.32 GPRESSAVG: 1627800 702.879 56.7927 120.587 46.1675 394.45 146.778 119.815 119.537 -1167.13 ENERGY: 1627800 6399.7084 12297.0348 5001.1738 247.6120 -113740.9345 1483.0778 1.9754 0.0000 35282.1030 -53028.2493 309.1198 -88310.3522 -52841.5130 309.6354 -12099.8129 221.3781 457936.4887 -26.4034 -23.2664 SMD 1627900 -22.4441 -7.30079 -10.7834 0 0 -8.16991 PRESSURE: 1627900 -11562.7 35.6389 -170.704 35.6389 -12593.9 153.927 -169.275 153.291 -13337 GPRESSURE: 1627900 574.74 178.515 41.199 94.3128 346.316 93.0955 13.0461 108.432 -1478.53 PRESSAVG: 1627900 671.238 115.979 104.754 115.979 416.706 83.5567 103.24 82.0321 -1066.57 GPRESSAVG: 1627900 664.324 105.652 105.321 123.433 419.44 67.961 105.116 85.3612 -1077.68 ENERGY: 1627900 6408.7008 12339.9299 4994.4008 261.8922 -113327.9513 1188.3890 1.4355 0.0000 35049.3266 -53083.8765 307.0804 -88133.2031 -52900.4728 308.6809 -12497.8805 -185.8233 457542.2148 7.1258 2.0266 SMD 1628000 -22.2107 -6.7903 -10.4518 0 0 -31.2767 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1628000 -11863.9 117.968 -196.629 117.968 -12184.8 125.519 -205.514 130.271 -13235.5 GPRESSURE: 1628000 508.332 271.201 0.593884 189.096 443.028 172.14 -71.9359 219.658 -1404.1 PRESSAVG: 1628000 567.003 183.535 44.1744 183.535 443.252 91.0913 42.3921 92.4463 -1056.66 GPRESSAVG: 1628000 577.839 188.858 52.6256 179.311 432.837 98.879 35.7303 78.8412 -1053.35 TIMING: 1628000 CPU: 37876.6, 0.0232649/step Wall: 37876.6, 0.0232649/step, 28.2539 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1628000 6377.8325 12145.8744 5023.3442 215.8281 -113397.5997 1162.4694 1.5691 0.0000 35318.3671 -53152.3148 309.4376 -88470.6819 -52964.9778 308.6303 -12428.0642 -150.9120 455704.5837 -15.4697 -14.2254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1628000 WRITING COORDINATES TO DCD FILE AT STEP 1628000 WRITING COORDINATES TO RESTART FILE AT STEP 1628000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1628000 FINISHED WRITING RESTART VELOCITIES SMD 1628100 -22.569 -6.57252 -10.5168 0 0 -26.8352 PRESSURE: 1628100 -10954.3 122.311 249.693 122.311 -11616.3 154.589 231.774 159.715 -12491.9 GPRESSURE: 1628100 921.087 15.3557 258.688 34.5538 694.659 35.7414 341.845 86.158 -1037.27 PRESSAVG: 1628100 602.472 3.01192 61.7075 3.01192 456.776 54.0733 48.313 59.0961 -970.797 GPRESSAVG: 1628100 597.934 13.4943 53.0179 3.774 445.757 59.9906 46.1246 71.6281 -964.179 ENERGY: 1628100 6421.9237 12354.9291 5022.9741 240.1387 -113473.5192 1166.8890 1.9090 0.0000 35081.7766 -53182.9790 307.3647 -88264.7556 -52996.6826 308.5020 -11687.5019 192.8242 456052.8558 29.4834 26.5043 SMD 1628200 -22.6168 -6.76824 -10.5291 0 0 -26.0448 PRESSURE: 1628200 -11496 568.644 297.889 568.644 -11821.6 -74.9512 295.431 -71.7713 -13154.5 GPRESSURE: 1628200 896.203 382.592 206.474 353.701 271.883 -80.9038 271.673 -148.606 -1245.43 PRESSAVG: 1628200 591.712 40.4495 171.906 40.4495 363.969 46.141 159.564 51.5804 -957.094 GPRESSAVG: 1628200 596.393 22.938 176.88 44.2883 370.469 37.6176 167.777 43.1626 -959.839 ENERGY: 1628200 6329.6956 12140.6521 5017.3159 228.1304 -113713.5883 1481.2118 1.5131 0.0000 35272.5479 -53242.5213 309.0361 -88515.0693 -53050.3530 308.8316 -12157.3719 -25.7813 456883.3816 -0.4709 2.3408 LDB: ============= START OF LOAD BALANCING ============== 37925.7 LDB: ============== END OF LOAD BALANCING =============== 37925.7 SMD 1628300 -22.0609 -7.08832 -9.73306 0 0 -81.4255 PRESSURE: 1628300 -11689.5 428.084 333.619 428.084 -11745.9 350.993 329.493 366.527 -13443.3 GPRESSURE: 1628300 393.424 184.935 179.252 99.4287 25.3564 249.785 195.968 252.951 -1340.72 PRESSAVG: 1628300 604.162 148.448 126.719 148.448 479.299 -9.98381 122.954 0.10358 -1067.6 GPRESSAVG: 1628300 598.336 151.991 127.997 145.018 479.125 -10.5057 108.254 6.89971 -1062.86 ENERGY: 1628300 6367.8371 12246.0291 5026.4349 256.1431 -113283.9948 1139.8112 2.3631 0.0000 34997.5954 -53247.7808 306.6272 -88245.3763 -53056.3201 307.8509 -12292.9073 -307.3125 457117.0555 5.2887 4.8655 LDB: ============= START OF LOAD BALANCING ============== 37928.1 LDB: TIME 37928.1 LOAD: AVG 1.54177 MAX 1.58377 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26057 LDB: TIME 37928.1 LOAD: AVG 1.54177 MAX 1.58377 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26057 LDB: ============== END OF LOAD BALANCING =============== 37928.1 SMD 1628400 -22.1551 -7.30463 -9.45185 0 0 -101.033 PRESSURE: 1628400 -11391.4 241.573 538.211 241.573 -11721.2 -217.108 523.854 -194.61 -12229.9 GPRESSURE: 1628400 668.691 151.788 311.662 62.5085 796.61 -210.839 296.487 -222.394 -283.737 PRESSAVG: 1628400 566.582 91.1597 239.472 91.1597 402.725 -15.8146 230.408 3.75129 -994.889 GPRESSAVG: 1628400 576.386 98.0527 240.769 96.0926 403.541 7.45942 231.846 -13.0901 -999.67 ENERGY: 1628400 6377.5182 12148.5142 5017.7601 251.2980 -113530.4756 1307.0990 2.7718 0.0000 35132.6428 -53292.8715 307.8104 -88425.5143 -53112.8761 308.1011 -11780.8349 393.8544 455409.6189 -8.5273 -6.5808 SMD 1628500 -22.1417 -6.96778 -9.64947 0 0 -87.3721 PRESSURE: 1628500 -11563.2 624.486 148.836 624.486 -12318.4 -78.4736 142.388 -68.0716 -13240.6 GPRESSURE: 1628500 553.322 196.463 38.0705 380.294 251.577 -151.752 44.4973 -96.0592 -1125.4 PRESSAVG: 1628500 549.497 117.919 163.319 117.919 323.619 -75.6411 153.946 -56.4603 -861.521 GPRESSAVG: 1628500 542.265 120.386 161.233 115.198 328.433 -91.9705 152.079 -37.658 -852.892 ENERGY: 1628500 6362.6301 12155.6221 5034.9438 217.3214 -113439.1775 1148.4463 0.9795 0.0000 35134.3791 -53384.8552 307.8256 -88519.2343 -53200.3788 307.8384 -12374.0613 -106.8336 456035.3450 3.8653 5.9352 SMD 1628600 -21.8048 -6.75132 -10.1933 0 0 -49.6534 PRESSURE: 1628600 -12002.7 87.4918 366.164 87.4918 -12246.7 -78.7719 349.587 -74.6022 -13377.1 GPRESSURE: 1628600 286.734 194.912 216.314 83.3756 162.628 -145.126 40.7833 -226.848 -1335.69 PRESSAVG: 1628600 599.83 115.902 206.993 115.902 291.7 -15.4888 196.457 -9.36728 -899.491 GPRESSAVG: 1628600 597.79 102.364 205.998 120.576 288.781 -21.2494 202.798 -21.3267 -911.728 ENERGY: 1628600 6485.7470 12170.1578 4980.1727 235.5760 -113475.3405 1200.9323 0.9396 0.0000 35125.0623 -53276.7528 307.7440 -88401.8151 -53092.6653 308.4224 -12542.1487 -295.4440 455606.9192 -2.6536 -8.3855 SMD 1628700 -21.3432 -6.69748 -10.2499 0 0 -45.7909 PRESSURE: 1628700 -11430.4 204.972 280.731 204.972 -11411.3 104.383 277.447 103.535 -12607.2 GPRESSURE: 1628700 857.729 213.262 144.633 231.107 926.833 65.9694 33.3244 33.008 -594.983 PRESSAVG: 1628700 640.154 163.199 135.966 163.199 362.487 48.7541 128.699 46.9846 -1000.84 GPRESSAVG: 1628700 648.14 167.365 135.167 157.992 359.366 48.1432 133.904 50.3879 -1004.06 ENERGY: 1628700 6344.1648 12356.1522 5044.9596 249.9736 -113571.6967 1159.3433 0.6267 0.0000 35169.8153 -53246.6613 308.1360 -88416.4766 -53059.9324 308.0966 -11816.2979 396.5263 454986.5553 0.5996 1.1474 SMD 1628800 -21.1805 -6.9869 -9.86712 0 0 -72.4585 PRESSURE: 1628800 -11197.5 158.359 163.559 158.359 -11628.2 60.9215 156.867 60.3833 -12946 GPRESSURE: 1628800 696.627 25.1379 123.089 210.851 460.01 -6.5075 185.373 -104.167 -831.203 PRESSAVG: 1628800 577.914 90.2573 163.817 90.2573 413.909 -85.4757 161.416 -87.9207 -1044.48 GPRESSAVG: 1628800 574.828 87.8245 176.575 87.3504 410.035 -76.1338 153.322 -94.083 -1035.12 ENERGY: 1628800 6355.6260 12244.2213 5073.1567 244.2559 -113404.5873 1163.2679 0.8040 0.0000 35108.9883 -53214.2672 307.6031 -88323.2556 -53030.9587 308.4108 -11923.9032 108.4780 455935.8844 -17.5514 -16.7515 SMD 1628900 -21.3575 -7.10526 -9.67456 0 0 -85.9068 PRESSURE: 1628900 -11049.1 -48.787 112.935 -48.787 -11679 75.5623 106.898 79.0312 -12976.3 GPRESSURE: 1628900 1098.14 0.193842 267.865 -77.5492 539.471 -23.1474 4.63705 128.146 -921.246 PRESSAVG: 1628900 640.384 99.7052 176.884 99.7052 356.855 29.2581 171.641 31.4497 -935.748 GPRESSAVG: 1628900 636.171 102.355 171.006 101.808 361.48 22.1032 177.789 42.0557 -931.286 ENERGY: 1628900 6336.4401 12126.3445 5089.7632 235.9563 -113366.4490 1223.2719 0.7537 0.0000 35229.2102 -53124.7091 308.6564 -88353.9193 -52940.3419 308.4143 -11901.5089 238.7887 455101.4332 20.4969 22.1217 SMD 1629000 -21.6193 -7.49609 -9.86675 0 0 -72.623 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1629000 -11938.1 -370.945 626.82 -370.945 -11804.3 -247.057 622.139 -245.699 -12824.1 GPRESSURE: 1629000 593.754 -21.072 594.724 0.548137 311.19 -270.634 470.913 -182.969 -561.26 PRESSAVG: 1629000 574.303 124.245 154.761 124.245 425.291 43.8346 149.818 43.0381 -1033.53 GPRESSAVG: 1629000 581.762 130.586 157.413 131.131 433.534 48.5956 143.956 31.3354 -1044.56 TIMING: 1629000 CPU: 37900, 0.0233669/step Wall: 37900, 0.0233669/step, 28.3713 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1629000 6320.7851 12202.3699 5110.1439 269.5589 -113511.7757 1279.1957 1.4075 0.0000 35191.0339 -53137.2809 308.3220 -88328.3148 -52956.6687 308.6486 -12188.8563 114.5614 455265.9556 -11.3132 -9.7537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1629000 WRITING COORDINATES TO DCD FILE AT STEP 1629000 WRITING COORDINATES TO RESTART FILE AT STEP 1629000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1629000 FINISHED WRITING RESTART VELOCITIES SMD 1629100 -22.0269 -7.16621 -10.0229 0 0 -61.8434 PRESSURE: 1629100 -11700.9 225.929 311.486 225.929 -12128.2 103.128 306.653 106.898 -13559.5 GPRESSURE: 1629100 573.68 161.962 377.163 154.957 30.4536 118.615 512.654 184.148 -1327.83 PRESSAVG: 1629100 692.654 71.3841 113.12 71.3841 455.499 -23.3274 105.324 -19.0184 -1034.17 GPRESSAVG: 1629100 685.196 64.3258 107.529 65.3614 446.498 -40.4158 102.919 -10.5547 -1027.44 ENERGY: 1629100 6288.8100 12259.0949 5076.1881 268.1307 -113366.2098 1140.3653 1.4013 0.0000 35174.6058 -53157.6137 308.1780 -88332.2195 -52975.1813 308.6993 -12462.8731 -241.2320 456665.2494 37.9945 34.7509 SMD 1629200 -22.4953 -6.64755 -10.278 0 0 -44.1882 PRESSURE: 1629200 -11278 394.253 82.3171 394.253 -11446 -37.1694 84.7108 -37.5171 -13225.5 GPRESSURE: 1629200 687.826 255.458 175.673 514.158 551.008 -22.0651 135.127 15.786 -1006.69 PRESSAVG: 1629200 618.911 192.15 104.473 192.15 509.303 -85.6826 102.541 -86.0953 -1208.63 GPRESSAVG: 1629200 610.975 188.729 107.042 180.382 509.677 -71.9522 111.265 -89.3516 -1206.03 ENERGY: 1629200 6393.9496 12166.4329 5035.8652 249.7340 -113182.3060 1200.9717 1.1056 0.0000 35046.5596 -53087.6874 307.0562 -88134.2470 -52905.6096 308.4439 -11983.1630 77.3815 456620.5217 -26.8044 -28.4578 SMD 1629300 -22.4398 -6.93787 -10.4823 0 0 -30.0644 PRESSURE: 1629300 -11832.9 171.946 171.131 171.946 -11328.3 388.31 179.348 392.234 -13755.4 GPRESSURE: 1629300 333.108 227.983 312.693 214.104 702.632 92.0438 143.453 -76.1849 -1527.97 PRESSAVG: 1629300 669.148 107.806 33.8758 107.806 463.377 -47.954 39.2447 -46.8078 -1177.9 GPRESSAVG: 1629300 677.169 112.493 39.4197 114.211 469.352 -53.1347 39.7703 -46.6971 -1180.71 ENERGY: 1629300 6329.0102 12152.7994 5123.6320 272.7400 -113283.3443 1114.1707 1.3503 0.0000 35172.4187 -53117.2229 308.1589 -88289.6416 -52932.1964 308.2364 -12305.4996 -164.0764 456454.4609 -15.1257 -11.3959 SMD 1629400 -21.7263 -7.2143 -10.3062 0 0 -42.3664 PRESSURE: 1629400 -10976 197.426 166.307 197.426 -11736.2 16.1276 179.928 22.2589 -13391.6 GPRESSURE: 1629400 1165.56 253.128 -65.6965 -26.369 652.414 -179.076 369.49 -142.983 -1262.41 PRESSAVG: 1629400 698.783 150.832 33.3956 150.832 510.183 -109.799 44.5251 -107.892 -1171.13 GPRESSAVG: 1629400 695.576 158.485 26.805 148.645 506.595 -107.714 38.4479 -111.055 -1172.53 ENERGY: 1629400 6412.2736 12136.6539 5102.7556 242.5906 -113334.5552 1206.3559 2.2977 0.0000 35117.3923 -53114.2356 307.6768 -88231.6279 -52926.2027 308.7285 -12034.5930 185.1895 455725.5185 12.6114 9.8809 SMD 1629500 -21.2762 -6.72334 -10.2454 0 0 -46.6611 PRESSURE: 1629500 -11476.1 102.83 -467.297 102.83 -11845.4 -295.023 -458.083 -286.317 -13280.4 GPRESSURE: 1629500 497.704 -5.35666 -299.678 43.4667 559.753 -347.959 -223.633 -324.124 -1230.14 PRESSAVG: 1629500 688.85 53.7788 -37.6091 53.7788 541.548 -112.092 -26.655 -104.754 -1283.35 GPRESSAVG: 1629500 690.348 47.222 -38.7766 58.2219 545.751 -106.808 -14.3167 -99.1426 -1281.52 ENERGY: 1629500 6401.4144 12194.7983 5074.2045 267.9976 -113136.8694 1081.7324 2.2471 0.0000 35086.4194 -53028.0558 307.4054 -88114.4752 -52846.1058 308.8015 -12200.6376 -57.5611 456077.8300 -17.6515 -15.1405 SMD 1629600 -21.7828 -7.08592 -10.0917 0 0 -57.4122 PRESSURE: 1629600 -11284 185.122 -111.247 185.122 -11735.3 4.49229 -100.807 16.0464 -12877.8 GPRESSURE: 1629600 788.213 266.265 0.526105 -53.447 733.427 73.0027 -14.937 10.6755 -818.114 PRESSAVG: 1629600 596.987 58.2935 85.5229 58.2935 517.811 -106.337 92.6016 -98.5133 -1103.34 GPRESSAVG: 1629600 602.1 51.4008 83.7127 59.9109 520.133 -99.8451 91.8434 -100.049 -1107.65 ENERGY: 1629600 6383.3010 12100.0980 5086.1051 254.8139 -113511.0801 1317.2444 1.5846 0.0000 35343.9365 -53023.9964 309.6616 -88367.9329 -52833.3595 309.9848 -11965.6964 234.5087 455615.3662 3.8203 4.8600 SMD 1629700 -22.1386 -7.06634 -9.40565 0 0 -105.146 PRESSURE: 1629700 -11415 8.64689 134.131 8.64689 -11455.1 217.654 161.397 212.632 -13411.6 GPRESSURE: 1629700 948.862 93.1661 193.281 107.543 936.196 115.595 195.442 94.6438 -1173.22 PRESSAVG: 1629700 761.375 69.5989 23.5565 69.5989 507.999 -41.09 39.6987 -40.4849 -1176.38 GPRESSAVG: 1629700 764.462 69.9556 27.7482 78.2629 495.883 -59.5808 37.6175 -40.1488 -1172.09 ENERGY: 1629700 6365.8688 12147.8852 5072.5601 252.6904 -113736.7979 1572.4506 2.3990 0.0000 35292.4198 -53030.5240 309.2102 -88322.9438 -52841.9908 309.3076 -12093.8791 237.2787 456520.5789 30.9997 29.4193 SMD 1629800 -22.3545 -7.38753 -9.31891 0 0 -111.242 PRESSURE: 1629800 -11835.8 269.105 170.937 269.105 -12128.5 -134.686 193.232 -142.033 -13418.9 GPRESSURE: 1629800 546.286 359.683 175.704 397.148 234.887 -45.1338 3.63384 13.7311 -1270.64 PRESSAVG: 1629800 696.362 41.0476 62.6262 41.0476 393.163 -78.7886 85.5022 -84.1262 -1156.02 GPRESSAVG: 1629800 693.737 52.8306 72.5518 37.6816 405.365 -67.8234 69.597 -85.0868 -1162.45 ENERGY: 1629800 6356.3530 12240.3603 5083.6802 252.2493 -113752.2735 1365.7028 0.8646 0.0000 35339.8001 -53113.2632 309.6253 -88453.0633 -52926.0871 309.0037 -12461.0884 -163.1564 455976.9513 -22.1662 -21.1160 SMD 1629900 -22.005 -7.36608 -9.50639 0 0 -98.286 PRESSURE: 1629900 -11457.9 -169.96 -36.2223 -169.96 -11856.7 -15.6118 -22.6912 -21.9975 -13328.8 GPRESSURE: 1629900 531.558 -107.227 -106.15 129.109 302.749 65.7481 -121.282 -158.044 -1302.29 PRESSAVG: 1629900 739.857 124.155 -8.80628 124.155 353.083 0.619034 6.83604 -9.40124 -1098.31 GPRESSAVG: 1629900 737.297 134.935 -13.0024 117.934 350.97 -2.28723 19.2849 -2.08653 -1096.29 ENERGY: 1629900 6365.6493 12244.5480 5112.0428 246.2406 -113532.6818 1319.0535 0.2993 0.0000 35200.0026 -53044.8457 308.4005 -88244.8483 -52863.4345 309.5782 -12214.4463 -155.9933 455758.2040 -1.7914 -2.6749 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1630000 -22.1803 -7.29912 -9.66766 0 0 -87.1505 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1630000 -11383.9 235.364 -40.3168 235.364 -11747.9 199.348 -29.0905 192.515 -13436.4 GPRESSURE: 1630000 659.586 234.792 -76.9938 129.345 640.056 148.357 22.1591 274.176 -1041.57 PRESSAVG: 1630000 669.624 114.412 -12.5915 114.412 524.231 -37.5829 -1.26002 -43.9476 -1236.05 GPRESSAVG: 1630000 669.359 102.086 -12.166 118.122 529.426 -28.6877 1.31923 -47.8629 -1237.21 TIMING: 1630000 CPU: 37923.3, 0.0233076/step Wall: 37923.3, 0.0233076/step, 28.2928 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630000 6409.0885 12410.5890 5067.4437 254.4394 -113667.6734 1310.2376 0.3915 0.0000 35141.9953 -53073.4886 307.8923 -88215.4838 -52892.6615 309.7124 -12189.4019 86.0242 455832.2840 -14.0666 -12.8065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1630000 WRITING COORDINATES TO DCD FILE AT STEP 1630000 WRITING COORDINATES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART VELOCITIES SMD 1630100 -22.4834 -7.01084 -10.4106 0 0 -35.6035 PRESSURE: 1630100 -11533.8 38.0257 74.2445 38.0257 -11916.8 75.6069 83.3178 69.2072 -13574.8 GPRESSURE: 1630100 1051.6 103.316 56.0477 -102.089 649.514 56.1907 -17.883 113.031 -1365.6 PRESSAVG: 1630100 789.695 -3.19747 15.0483 -3.19747 503.121 -25.4823 24.9107 -29.4192 -1296.1 GPRESSAVG: 1630100 798.602 -5.47735 18.0681 -6.5062 500.351 -31.1993 23.5951 -28.7046 -1296.51 ENERGY: 1630100 6512.3558 12077.3997 5045.7729 262.7106 -113722.9437 1399.6252 0.3902 0.0000 35346.9819 -53077.7074 309.6883 -88424.6893 -52893.2775 309.0808 -12341.8074 111.8385 455593.5514 -1.0932 0.8129 SMD 1630200 -22.3642 -6.4987 -10.5479 0 0 -26.1332 PRESSURE: 1630200 -12131.9 -193.848 -121.599 -193.848 -11742.2 -49.8402 -120.01 -59.8925 -13589.5 GPRESSURE: 1630200 -22.0263 -174.486 -52.691 -148.872 271.822 -54.8091 -169.233 98.1127 -1501.06 PRESSAVG: 1630200 792.727 -75.748 51.8417 -75.748 438.337 94.3495 55.5364 85.6103 -1222.01 GPRESSAVG: 1630200 779.721 -74.8796 46.2144 -75.8712 431.201 94.3264 51.8982 90.4586 -1218.28 ENERGY: 1630200 6412.7588 12243.6711 5040.5462 240.6799 -113311.0158 1074.2023 0.9133 0.0000 35229.0396 -53069.2046 308.6549 -88298.2442 -52886.5826 309.0855 -12487.8420 -417.0890 456722.9746 3.0194 -2.4524 SMD 1630300 -22.6521 -6.76664 -10.6335 0 0 -20.2506 PRESSURE: 1630300 -11429.7 -392.847 68.835 -392.847 -11413.6 -163.083 50.7302 -165.168 -13327.2 GPRESSURE: 1630300 613.72 -87.495 99.2586 -123.161 531.287 -40.1561 76.0997 -115.849 -1173.97 PRESSAVG: 1630300 615.57 -129.547 2.20574 -129.547 510.402 -52.7767 -2.22124 -55.7566 -1118.83 GPRESSAVG: 1630300 621.586 -126.587 7.58945 -119.462 510.234 -52.4494 -5.5517 -62.5522 -1119.56 ENERGY: 1630300 6388.2831 12223.6204 5028.7017 231.9460 -113517.0744 1322.3869 0.8260 0.0000 35247.3298 -53073.9806 308.8152 -88321.3104 -52891.8911 309.1481 -12056.8316 -9.6552 456667.9274 2.3811 4.0859 SMD 1630400 -22.3779 -7.09822 -10.3226 0 0 -41.9208 PRESSURE: 1630400 -11308.5 -124.658 -128.875 -124.658 -11272.2 -582.752 -134.53 -586.271 -13138.1 GPRESSURE: 1630400 817.508 0.186601 -58.7544 -18.1554 638.554 -280.473 -14.288 -348.794 -990.957 PRESSAVG: 1630400 593.247 -53.8487 16.7767 -53.8487 548.976 -116.438 4.903 -117.543 -1174.79 GPRESSAVG: 1630400 596.151 -54.3182 19.5298 -60.1128 543.715 -116.511 4.15419 -114.069 -1167.41 ENERGY: 1630400 6448.7010 12363.7264 5036.2510 228.5932 -113583.1931 1312.9680 0.7151 0.0000 35198.9580 -52993.2805 308.3914 -88192.2384 -52806.3096 309.2083 -11906.2917 155.0348 455993.7301 -10.8554 -9.1807 SMD 1630500 -22.0076 -7.35127 -10.1755 0 0 -52.2153 PRESSURE: 1630500 -11124.8 -374.711 -72.258 -374.711 -11447.1 -103.58 -83.599 -93.188 -13270.2 GPRESSURE: 1630500 989.147 -119.485 -168.495 -55.8746 662.629 -86.7595 126.197 -130.867 -998.721 PRESSAVG: 1630500 699.77 -101.621 -0.35058 -101.621 503.071 -183.631 -8.82673 -182.347 -1124.17 GPRESSAVG: 1630500 691.64 -92.7496 -7.70148 -101.568 506.861 -186.393 -4.50422 -179.909 -1125.78 ENERGY: 1630500 6364.6976 12233.6852 5111.5133 258.5777 -113559.8714 1354.7318 0.9189 0.0000 35206.1620 -53029.5849 308.4545 -88235.7469 -52847.9512 309.2748 -11947.3655 217.6849 455722.7561 26.2231 24.2410 SMD 1630600 -22.0634 -7.61891 -10.0607 0 0 -60.2587 PRESSURE: 1630600 -11305.2 -592.103 -269.704 -592.103 -11506.6 -73.1363 -281.108 -75.1736 -13707.4 GPRESSURE: 1630600 866.54 -330.562 -141.659 -359.833 511.742 17.7413 -70.4966 -153.746 -1412.65 PRESSAVG: 1630600 678.937 -127.48 -62.8886 -127.48 519.392 -99.8355 -74.7139 -94.7334 -1210.64 GPRESSAVG: 1630600 691.916 -150.706 -54.0218 -119.632 517.168 -100.405 -73.1945 -112.304 -1214.35 ENERGY: 1630600 6400.7939 12213.1553 5072.3243 253.0721 -113547.4506 1249.0646 0.5918 0.0000 35295.3160 -53063.1326 309.2356 -88358.4486 -52880.5762 309.1637 -12173.0604 -11.4549 455389.0707 -4.1021 -1.7542 SMD 1630700 -22.0564 -7.52017 -10.1178 0 0 -56.3614 PRESSURE: 1630700 -11612.1 -350.966 -329.884 -350.966 -11455.6 -329.821 -344.563 -334.662 -13960.8 GPRESSURE: 1630700 504.047 -91.0211 -176.246 -56.0632 675.183 -223.945 -344.914 -205.224 -1377.95 PRESSAVG: 1630700 681.61 -118.011 -8.79188 -118.011 539.4 -131.409 -18.7247 -135.875 -1246.08 GPRESSAVG: 1630700 675.989 -102.364 -6.96352 -134.798 548.644 -120.718 -23.5102 -131.338 -1241.82 ENERGY: 1630700 6383.6725 12197.3393 5073.0288 257.9820 -113447.3714 1266.2236 0.6690 0.0000 35215.9089 -53052.5474 308.5399 -88268.4563 -52866.8401 309.1968 -12342.8453 -66.2391 457135.1331 -8.3576 -5.7293 SMD 1630800 -22.137 -6.88161 -10.4757 0 0 -31.5662 PRESSURE: 1630800 -11376.5 161.15 85.1534 161.15 -11307.5 104.241 66.0126 100.733 -13707.7 GPRESSURE: 1630800 1004.81 45.8267 248.405 231.382 755.735 -67.8313 48.9687 -80.3308 -1175.86 PRESSAVG: 1630800 502.341 33.8773 31.4831 33.8773 513.72 -81.5394 15.9381 -87.3043 -986.16 GPRESSAVG: 1630800 504.272 32.1815 20.3521 37.4816 512.095 -94.7209 27.854 -80.7534 -985.396 ENERGY: 1630800 6395.2056 12246.4238 5038.1027 287.1163 -113411.3275 1186.0944 0.8644 0.0000 35267.1147 -52990.4056 308.9885 -88257.5202 -52804.2393 309.5494 -12130.5760 194.8960 455820.4853 9.9670 10.3236 SMD 1630900 -22.2217 -6.99693 -10.599 0 0 -23.0659 PRESSURE: 1630900 -11406.1 -183.943 -137.167 -183.943 -12141.8 -11.1201 -138.722 -20.5937 -13434.4 GPRESSURE: 1630900 527.303 -43.0454 91.1692 -140.522 226.263 58.5056 105.494 63.4259 -1195.07 PRESSAVG: 1630900 527.382 41.9943 33.7012 41.9943 627.501 -45.2072 19.6969 -52.8792 -1124.78 GPRESSAVG: 1630900 524.112 30.2948 37.3026 51.3794 627.758 -44.2384 4.02251 -43.9273 -1134.9 ENERGY: 1630900 6329.4158 12422.6007 4991.1190 246.4928 -113430.9587 1204.8992 1.0669 0.0000 35262.5228 -52972.8416 308.9483 -88235.3644 -52784.3263 309.2255 -12327.4154 -147.1669 456759.2284 10.0328 5.6573 SMD 1631000 -21.8102 -7.46925 -10.6921 0 0 -16.6681 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1631000 -11944.5 123.719 -362.667 123.719 -11439.2 -167.973 -371.402 -172.306 -13323.7 GPRESSURE: 1631000 453.073 102.579 -220.592 79.6181 888.175 80.2912 -170.23 -109.894 -944.87 PRESSAVG: 1631000 550.297 27.9081 4.56032 27.9081 690.371 -104.415 0.283297 -113.022 -1183.31 GPRESSAVG: 1631000 555.388 37.3787 4.94256 22.9051 682.601 -102.357 16.8179 -113.381 -1177.84 TIMING: 1631000 CPU: 37946.7, 0.0234211/step Wall: 37946.7, 0.0234211/step, 28.4241 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1631000 6365.4766 12363.0366 5085.3088 263.2215 -113499.7603 1399.5558 0.4298 0.0000 35153.1431 -52869.5880 307.9900 -88022.7311 -52681.4358 310.1564 -12235.7774 132.1260 456136.2427 19.1184 20.0483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1631000 WRITING COORDINATES TO DCD FILE AT STEP 1631000 WRITING COORDINATES TO RESTART FILE AT STEP 1631000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1631000 FINISHED WRITING RESTART VELOCITIES SMD 1631100 -21.3464 -7.75691 -10.8543 0 0 -5.46888 PRESSURE: 1631100 -11955.7 95.0536 4.39081 95.0536 -12060.9 -384.892 -4.48998 -390.587 -13300.5 GPRESSURE: 1631100 254.887 -25.5107 120.734 -24.4152 202.607 -225.048 -140.99 -68.992 -1068.11 PRESSAVG: 1631100 544.391 -13.2874 -40.1602 -13.2874 620.641 -208.321 -48.7869 -214.214 -1112.67 GPRESSAVG: 1631100 543.346 -22.5087 -36.8997 -17.4833 630.197 -207.454 -52.0135 -216.127 -1107.06 ENERGY: 1631100 6434.7959 12221.1005 5077.2060 265.2992 -113514.2858 1331.8760 1.8299 0.0000 35288.1879 -52893.9903 309.1732 -88182.1782 -52710.5155 309.5979 -12439.0388 -203.5393 455873.3011 17.4548 22.1615 SMD 1631200 -21.0926 -7.55088 -10.8033 0 0 -9.08102 PRESSURE: 1631200 -11190.3 -14.124 -37.1231 -14.124 -11568.7 -700.885 -44.1576 -704.565 -13213.2 GPRESSURE: 1631200 795.749 0.990454 6.93719 -18.6458 539.109 -353.11 -9.88705 -322.314 -771.566 PRESSAVG: 1631200 500.882 29.7701 68.8923 29.7701 656.513 -101.931 59.5148 -105.513 -1178.43 GPRESSAVG: 1631200 500.239 32.9813 63.0588 25.9666 645.74 -101.837 59.948 -108.823 -1187.59 ENERGY: 1631200 6392.6080 12224.8148 5040.9787 272.0315 -113466.0488 1302.9019 1.8836 0.0000 35210.6231 -53020.2072 308.4936 -88230.8303 -52834.8713 309.5352 -11990.7068 187.7641 455789.7631 -7.0128 -13.8712 SMD 1631300 -20.8224 -7.7057 -10.52 0 0 -28.8324 PRESSURE: 1631300 -11325.9 184.82 131.125 184.82 -11980.4 -477.259 124.926 -489.646 -13263.6 GPRESSURE: 1631300 784.443 -65.4966 144.524 161.695 413.689 -283.428 231.854 -269.198 -1009.83 PRESSAVG: 1631300 684.188 -28.4893 140.363 -28.4893 573.684 -213.109 133.223 -222.32 -1255.41 GPRESSAVG: 1631300 678.518 -27.8887 141.731 -22.0718 581.284 -198.874 122.268 -227.988 -1254.91 ENERGY: 1631300 6392.5068 12213.2534 5095.2959 258.8305 -113538.0269 1331.7822 1.7324 0.0000 35130.9895 -53113.6361 307.7959 -88244.6256 -52929.7723 309.0584 -12189.9781 62.7659 456431.6007 0.8206 1.6316 SMD 1631400 -20.6296 -7.51947 -10.2392 0 0 -48.4116 PRESSURE: 1631400 -11408.7 115.92 206.295 115.92 -12063.4 -152.287 192.411 -161.844 -13243.2 GPRESSURE: 1631400 713.34 -50.5009 363.324 60.9495 406.932 -39.2286 194.156 -49.3988 -1045.18 PRESSAVG: 1631400 568.542 -9.20234 112.409 -9.20234 597.235 -51.1427 103.194 -61.4109 -1161.71 GPRESSAVG: 1631400 573.01 -2.24498 104.035 -7.95 600.212 -63.9534 113.608 -52.9117 -1161.26 ENERGY: 1631400 6349.8436 12289.0694 5069.2291 271.4295 -114016.4684 1566.5127 1.6305 0.0000 35332.0552 -53136.6984 309.5575 -88468.7536 -52953.0598 309.2422 -12238.4142 25.0301 455131.8989 1.3563 3.9885 SMD 1631500 -20.832 -7.0478 -10.0231 0 0 -63.4986 PRESSURE: 1631500 -11614.7 93.4934 -29.0959 93.4934 -11489.1 -359.167 -43.9623 -366.198 -13526.3 GPRESSURE: 1631500 394.649 174.32 56.6112 -14.5685 506.547 -213.746 -21.0937 66.9695 -1127.62 PRESSAVG: 1631500 698.229 -19.0398 21.9472 -19.0398 472.439 -113.118 11.6394 -122.834 -1173.56 GPRESSAVG: 1631500 693.614 -19.7844 30.5527 -13.2355 468.449 -115.575 1.10992 -129.229 -1174.01 ENERGY: 1631500 6274.4618 12228.0398 5070.3214 248.8481 -113593.6510 1336.2065 1.5618 0.0000 35297.6197 -53136.5919 309.2558 -88434.2116 -52948.0080 309.2906 -12210.0480 -75.4763 456561.0317 -0.9654 -3.9812 SMD 1631600 -21.0207 -7.14619 -10.4603 0 0 -33.1927 PRESSURE: 1631600 -11969.3 -221.734 181.491 -221.734 -11262.8 -6.75719 168.803 -15.1726 -12909.5 GPRESSURE: 1631600 411.115 -106.505 12.5018 -113.017 745.4 33.911 -201.511 104.493 -548.43 PRESSAVG: 1631600 567.929 46.7601 -12.2544 46.7601 598.604 7.60006 -27.5084 0.0120667 -1111.45 GPRESSAVG: 1631600 576.752 48.4924 -11.8635 37.985 592.595 13.6506 -24.8983 -1.35911 -1110.87 ENERGY: 1631600 6333.7787 12226.5731 5098.7060 251.9986 -113741.6669 1491.9827 0.8547 0.0000 35267.6810 -53070.0922 308.9935 -88337.7731 -52886.8585 308.5019 -12047.2035 202.6951 455512.5926 18.3608 19.4928 SMD 1631700 -21.0761 -7.63569 -11.0007 0 -0 4.28952 PRESSURE: 1631700 -11145.7 -141.793 72.8674 -141.793 -11532.4 30.6475 55.4392 24.902 -13443.7 GPRESSURE: 1631700 974.547 -66.0243 85.2625 82.5688 728.371 71.634 -29.9068 -99.0856 -1093.13 PRESSAVG: 1631700 726.458 -15.6179 60.6579 -15.6179 479.425 -71.201 44.5621 -80.2056 -1271.13 GPRESSAVG: 1631700 717.601 -16.4052 59.5626 -15.2254 482.852 -75.9388 48.8208 -77.5713 -1262.26 ENERGY: 1631700 6416.9313 12129.1811 5062.6164 247.4784 -113569.9347 1411.9492 1.0342 0.0000 35198.8515 -53101.8925 308.3904 -88300.7440 -52911.7608 308.9290 -12040.6062 203.2635 454778.0892 -21.7472 -20.6028 SMD 1631800 -21.3556 -7.37578 -10.9133 0 0 -1.85491 PRESSURE: 1631800 -11791.7 101.193 -6.97435 101.193 -11172.9 -138.56 -19.4565 -144.151 -13253.7 GPRESSURE: 1631800 522.711 350.764 -2.21167 146.313 603.41 111.535 -205.586 0.358736 -1093.57 PRESSAVG: 1631800 694.984 -42.9853 34.6049 -42.9853 598.822 39.1968 21.4682 34.6867 -1167.19 GPRESSAVG: 1631800 696.747 -45.5767 39.5618 -37.3722 600.159 37.879 19.6249 39.0037 -1170.85 ENERGY: 1631800 6347.3505 12229.0693 5076.4009 258.4303 -113595.9641 1319.4158 1.5117 0.0000 35339.3978 -53024.3880 309.6218 -88363.7858 -52836.4991 309.2087 -12072.7688 10.8515 454343.8588 42.2050 42.0174 SMD 1631900 -20.8167 -7.09644 -10.5775 0 0 -25.2549 PRESSURE: 1631900 -11525.6 -8.437 -253.747 -8.437 -11830 354.652 -261.645 352.119 -13786.5 GPRESSURE: 1631900 341.36 -46.0696 -88.3393 136.97 356.739 335.865 -457.716 324.76 -1478.7 PRESSAVG: 1631900 624.449 17.1589 -32.0782 17.1589 544.315 22.2937 -39.9975 18.7784 -1206.02 GPRESSAVG: 1631900 629.461 9.66123 -36.8201 15.934 553.25 34.5401 -48.3733 16.3703 -1212.91 ENERGY: 1631900 6491.2857 12201.8264 5051.2807 255.1540 -113147.4252 1011.0652 1.7973 0.0000 35048.8944 -53086.1216 307.0766 -88135.0159 -52904.8481 308.7552 -12380.6942 -260.2001 455976.1957 -12.4176 -10.0654 SMD 1632000 -20.1994 -7.08554 -10.6918 0 0 -17.3828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1632000 -11081.3 -305.854 -86.6552 -305.854 -11200 -215.254 -96.7224 -219.302 -13315.5 GPRESSURE: 1632000 1214.57 -170.386 -86.9883 -213.364 894.271 -198.133 -99.8106 -334.136 -971.064 PRESSAVG: 1632000 704.675 -16.5628 -15.7592 -16.5628 496.246 -15.9784 -23.7635 -20.6703 -1160.14 GPRESSAVG: 1632000 713.05 -19.1335 -11.2117 -14.3367 494.169 -25.1229 -18.0192 -27.7138 -1158.45 TIMING: 1632000 CPU: 37969.9, 0.0232111/step Wall: 37969.9, 0.0232111/step, 28.1628 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1632000 6358.7621 12191.1723 5072.7172 242.4228 -113567.4252 1385.1141 2.0987 0.0000 35221.0432 -53094.0947 308.5849 -88315.1379 -52917.2311 307.7739 -11865.5860 379.2574 455247.3917 13.5920 16.2549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1632000 WRITING COORDINATES TO DCD FILE AT STEP 1632000 WRITING COORDINATES TO RESTART FILE AT STEP 1632000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1632000 FINISHED WRITING RESTART VELOCITIES SMD 1632100 -20.7803 -6.75348 -10.9099 0 0 -2.30128 PRESSURE: 1632100 -11766.9 29.5079 401.035 29.5079 -11504.9 51.3279 388.539 37.9961 -12785.9 GPRESSURE: 1632100 697.25 220.443 219.739 232.06 870.856 -23.9864 252.512 16.9105 -572.51 PRESSAVG: 1632100 671.488 -8.93626 110.628 -8.93626 432.187 17.2851 100.065 8.32019 -1047.76 GPRESSAVG: 1632100 664.538 0.775879 109.195 -14.0234 426.972 18.004 102.174 2.84156 -1048.99 ENERGY: 1632100 6352.6136 12305.0062 5033.0981 232.4696 -113655.6614 1351.2773 2.5864 0.0000 35266.8556 -53111.7547 308.9863 -88378.6103 -52923.6646 308.9205 -12019.2329 331.8652 454908.4305 18.6386 14.1738 SMD 1632200 -20.3896 -7.00014 -10.8768 0 0 -4.66884 PRESSURE: 1632200 -11877.8 16.5401 214.551 16.5401 -12066.7 -301.451 190.408 -308.029 -13628.5 GPRESSURE: 1632200 532.34 89.2978 140.619 -4.4528 287.988 -146.11 133.006 -33.6944 -1383.12 PRESSAVG: 1632200 688.756 37.7581 132.341 37.7581 424.119 -10.6022 115.463 -18.3034 -1155.83 GPRESSAVG: 1632200 684.086 35.8904 123.384 37.3024 422.207 -6.5419 117.594 -15.9656 -1158.93 ENERGY: 1632200 6337.3751 12185.4139 5054.0259 230.6929 -113296.6531 971.2680 1.8033 0.0000 35380.5364 -53135.5376 309.9823 -88516.0739 -52949.1314 308.9469 -12524.3244 -187.5971 455340.9107 -14.3172 -17.5468 LDB: ============= START OF LOAD BALANCING ============== 38019 LDB: ============== END OF LOAD BALANCING =============== 38019 SMD 1632300 -20.3758 -6.74951 -10.5272 0 0 -29.0292 PRESSURE: 1632300 -11478.6 151.166 289.508 151.166 -11014.3 -68.8041 286.538 -71.7366 -12837.7 GPRESSURE: 1632300 630.065 106.439 288.048 131.398 998.659 -251.836 62.5942 -155.957 -685.976 PRESSAVG: 1632300 643.784 69.1721 115.577 69.1721 510.848 -5.51552 101.381 -9.93938 -1030.04 GPRESSAVG: 1632300 651.163 64.9965 121.07 65.9012 497.882 -16.3548 99.5938 -5.97902 -1026.49 ENERGY: 1632300 6410.3208 12186.7720 5010.8525 250.3865 -113567.8767 1338.0145 2.2003 0.0000 35251.7911 -53117.5389 308.8543 -88369.3301 -52931.1283 309.3713 -11776.8915 314.2492 455733.8657 41.5308 40.8521 LDB: ============= START OF LOAD BALANCING ============== 38021.3 LDB: TIME 38021.3 LOAD: AVG 1.53793 MAX 1.58556 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25414 LDB: TIME 38021.3 LOAD: AVG 1.53793 MAX 1.58556 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25414 LDB: ============== END OF LOAD BALANCING =============== 38021.3 SMD 1632400 -20.7597 -7.19079 -10.3638 0 0 -40.4497 PRESSURE: 1632400 -11523.1 27.6249 394.049 27.6249 -11628.4 3.18548 393.489 -0.812347 -12916.6 GPRESSURE: 1632400 882.133 -89.4488 314.383 83.6911 630.704 -172.469 246.263 -81.6805 -798.465 PRESSAVG: 1632400 501.818 -1.85926 22.8861 -1.85926 449.971 46.509 21.6978 41.95 -1086.49 GPRESSAVG: 1632400 494.085 1.65436 16.3255 4.16247 460.803 54.9939 14.0827 46.9133 -1083.92 ENERGY: 1632400 6446.8188 12307.8936 5060.2232 254.4988 -113529.1030 1229.7672 0.8839 0.0000 35131.8856 -53097.1318 307.8037 -88229.0174 -52912.6680 308.5997 -12022.7032 238.1238 454975.0144 -44.9002 -43.0120 SMD 1632500 -20.7943 -7.20816 -10.3353 0 0 -42.4988 PRESSURE: 1632500 -11935.4 254.392 417.886 254.392 -12310.6 122.198 424.611 120.029 -13447.5 GPRESSURE: 1632500 400.869 204.864 283.103 138.717 49.2547 1.91324 336.797 -186.246 -1312.38 PRESSAVG: 1632500 525.315 59.9517 70.3419 59.9517 466.463 72.0778 73.9207 68.1301 -947.394 GPRESSAVG: 1632500 536.491 72.1584 69.1761 60.2099 463.693 70.5287 80.2496 65.0308 -954.077 ENERGY: 1632500 6537.7335 12145.9979 5090.4863 239.2042 -113455.5172 970.2953 0.3910 0.0000 35327.7865 -53143.6224 309.5201 -88471.4089 -52947.6000 308.8776 -12564.5151 -287.4191 454227.6764 14.7948 15.3690 SMD 1632600 -20.8991 -7.00844 -10.6189 0 0 -22.8661 PRESSURE: 1632600 -11614.5 32.6697 92.879 32.6697 -11346.7 -10.441 102.92 -26.1248 -13622.8 GPRESSURE: 1632600 598.137 -5.12279 -19.5232 -94.7108 533.444 -114.604 26.2506 -21.8227 -1305.56 PRESSAVG: 1632600 558.959 64.6199 110.28 64.6199 485.755 107.487 114.371 104.326 -974.304 GPRESSAVG: 1632600 558.48 59.7727 111.911 57.0828 489.988 107.186 124.321 112.72 -975.713 ENERGY: 1632600 6438.1244 12386.5787 5056.9724 255.2339 -113812.9956 1253.3957 1.5844 0.0000 35202.7824 -53218.3238 308.4249 -88421.1061 -53035.7066 309.6943 -12194.6509 -57.9943 454752.8360 23.4699 24.2521 SMD 1632700 -20.8724 -7.34925 -10.5601 0 0 -27.0204 PRESSURE: 1632700 -11528.6 35.1679 472.059 35.1679 -11515.3 53.5093 487.589 37.3301 -13775.4 GPRESSURE: 1632700 866.167 19.9119 301.503 -206.802 855.943 86.0961 343.961 -176.088 -1348.96 PRESSAVG: 1632700 627.368 -29.3407 268.724 -29.3407 567.353 26.8308 283.142 9.02242 -1241.44 GPRESSAVG: 1632700 622.218 -30.6209 269.255 -33.8292 566.454 27.8467 274.123 3.8942 -1232.86 ENERGY: 1632700 6318.7760 12128.9031 5133.5716 247.4937 -113663.4726 1334.0836 1.7489 0.0000 35267.0942 -53231.8015 308.9883 -88498.8957 -53042.9860 309.0325 -12273.1017 124.3845 455509.1900 -15.5718 -14.7305 SMD 1632800 -20.967 -7.22249 -10.7865 0 0 -11.3612 PRESSURE: 1632800 -11791.6 191.112 94.1379 191.112 -11816 -204.973 91.3593 -216.842 -13259.2 GPRESSURE: 1632800 507.643 -22.7361 110.828 68.9027 498.211 -212.176 214.375 -84.9323 -1089.38 PRESSAVG: 1632800 570.815 32.9218 197.91 32.9218 627.798 79.5841 206.654 69.7307 -1079.14 GPRESSAVG: 1632800 562.824 26.4141 194.149 42.5562 633.862 82.7805 208.141 61.5134 -1080.83 ENERGY: 1632800 6388.2779 12238.1447 5062.6528 245.2102 -113558.8001 1243.1043 1.0673 0.0000 35122.3790 -53257.9640 307.7204 -88380.3430 -53071.3254 308.3658 -12288.9531 -27.8424 456108.3028 39.8243 38.6197 SMD 1632900 -20.6759 -7.11714 -10.6912 0 0 -18.0515 PRESSURE: 1632900 -12121.4 265.487 227.801 265.487 -11874.8 55.5236 214.856 51.5683 -13295.2 GPRESSURE: 1632900 64.5452 139.223 344.829 186.409 341.547 -42.8379 209.08 -85.3741 -1288.82 PRESSAVG: 1632900 471.501 -16.1382 108.509 -16.1382 535.501 -5.95819 97.0422 -13.0585 -1027.8 GPRESSAVG: 1632900 481.14 -9.66753 123.322 -15.5102 523.767 -1.00716 97.9691 -15.9513 -1026.86 ENERGY: 1632900 6313.9546 12324.3321 5048.7608 241.2444 -113439.0401 1167.7619 1.2165 0.0000 35206.4247 -53135.3451 308.4568 -88341.7698 -52946.5320 308.8659 -12430.5048 -294.2429 456579.3783 -6.9310 -7.3171 SMD 1633000 -20.9061 -7.22479 -11.1271 0 -0 12.165 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1633000 -10900.3 184.784 131.752 184.784 -10948.3 9.13228 123.379 -5.32434 -12709.2 GPRESSURE: 1633000 1496.06 131.346 185.848 247.783 1270.84 -102.859 46.7664 -284.192 -540.809 PRESSAVG: 1633000 509.591 -24.1588 203.234 -24.1588 621.352 31.2681 193.427 21.708 -1177.16 GPRESSAVG: 1633000 509.369 -29.2695 198.225 -25.101 621.261 17.1138 198.934 31.2881 -1178.25 TIMING: 1633000 CPU: 37993.2, 0.0232431/step Wall: 37993.2, 0.0232431/step, 28.1952 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1633000 6352.1553 12332.5046 5037.5303 237.3970 -113736.1910 1461.0704 1.2805 0.0000 35160.9825 -53153.2704 308.0587 -88314.2528 -52972.0757 308.8489 -11519.2886 742.0285 455437.8007 -15.4046 -15.8723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1633000 WRITING COORDINATES TO DCD FILE AT STEP 1633000 WRITING COORDINATES TO RESTART FILE AT STEP 1633000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1633000 FINISHED WRITING RESTART VELOCITIES SMD 1633100 -20.6459 -7.04005 -10.8305 0 0 -8.51189 PRESSURE: 1633100 -11960.9 -111.002 89.9252 -111.002 -11891.7 32.4272 84.9162 19.3691 -13799.8 GPRESSURE: 1633100 216.469 169.881 225.627 -7.28334 226.039 -154.854 49.8982 -70.933 -1729.17 PRESSAVG: 1633100 662.586 55.442 57.1539 55.442 541.673 -0.94344 43.9214 -14.0515 -1191.1 GPRESSAVG: 1633100 656.127 54.7406 48.4243 54.764 541.851 12.8044 36.8494 -15.2595 -1189.05 ENERGY: 1633100 6299.5883 12221.0365 5065.9246 240.2543 -113287.2890 1075.7898 0.6931 0.0000 35189.9080 -53194.0944 308.3121 -88384.0024 -53009.0440 308.8861 -12550.7973 -428.8876 457787.0243 4.3853 2.9749 SMD 1633200 -20.2566 -7.22855 -10.2308 0 0 -50.2481 PRESSURE: 1633200 -11880.6 250.538 86.5572 250.538 -10815.7 130.65 92.4628 119.4 -13514.1 GPRESSURE: 1633200 241.63 127.618 290.57 214.95 659.277 161.331 207.97 -58.9991 -1383.88 PRESSAVG: 1633200 668.255 77.9045 176.742 77.9045 549.563 -10.0189 176.092 -19.9569 -1177.17 GPRESSAVG: 1633200 670.616 81.9975 182.229 87.877 552.251 -17.5266 180.235 -14.0375 -1182.93 ENERGY: 1633200 6380.3456 12123.0674 5071.2927 232.0119 -113451.7900 1304.4735 1.4051 0.0000 35142.3520 -53196.8419 307.8954 -88339.1939 -53009.9418 308.8006 -12070.1174 -160.9899 458165.3607 13.5491 13.3126 SMD 1633300 -20.5433 -6.75678 -10.3082 0 0 -44.9424 PRESSURE: 1633300 -11413.9 71.3815 147.001 71.3815 -11185.2 -133.51 137.137 -145.681 -13529.4 GPRESSURE: 1633300 854.711 7.66181 67.1884 -59.0101 807.574 -65.7037 36.4058 -224.99 -1353.87 PRESSAVG: 1633300 543.164 -2.71131 125.208 -2.71131 543.848 -16.173 122.23 -28.3777 -1149.89 GPRESSAVG: 1633300 541.206 -8.60298 133.948 -16.4339 550.034 -20.02 120.199 -32.9944 -1141.19 ENERGY: 1633300 6400.9908 12172.9928 5036.6339 233.8843 -113686.8483 1458.5678 1.7510 0.0000 35257.2618 -53124.7659 308.9022 -88382.0277 -52941.2572 309.2614 -12042.8383 102.8046 457348.8006 -20.9584 -16.6486 SMD 1633400 -20.2697 -6.75177 -10.5266 0 0 -29.8325 PRESSURE: 1633400 -11661.8 171.005 -256.893 171.005 -11372.9 110.346 -264.509 89.8964 -13438.9 GPRESSURE: 1633400 527.37 201.025 -101.458 3.47342 573.311 152.037 -121.167 -22.3614 -1209.26 PRESSAVG: 1633400 483.59 50.8465 104.613 50.8465 531.431 27.0929 94.7049 8.7939 -1160.01 GPRESSAVG: 1633400 480.858 56.0416 106.34 48.7619 531.414 28.9839 90.7403 10.3539 -1159.71 ENERGY: 1633400 6401.3603 12263.8870 5007.7372 251.0703 -113495.6045 1239.7383 1.7440 0.0000 35175.5305 -53154.5369 308.1861 -88330.0674 -52963.6361 308.5042 -12157.8826 -36.1936 457931.3158 -48.3278 -49.1450 SMD 1633500 -20.2997 -6.85593 -10.3991 0 0 -38.7611 PRESSURE: 1633500 -11200.2 32.2452 203.61 32.2452 -11552 1.36127 194.339 -21.6534 -13096.8 GPRESSURE: 1633500 828.179 86.3886 158.564 -64.0887 782.999 15.6392 219.974 -5.06214 -963.018 PRESSAVG: 1633500 545.841 68.064 85.5784 68.064 537.666 45.3535 74.7305 22.8119 -928.555 GPRESSAVG: 1633500 545.136 55.6367 71.036 78.3904 538.43 49.0387 76.2211 10.7061 -932.736 ENERGY: 1633500 6375.9268 12190.1254 5023.2540 259.8071 -113743.4143 1376.0917 2.4875 0.0000 35372.7760 -53142.9459 309.9143 -88515.7218 -52950.1115 309.3595 -11949.6692 216.0532 457228.4104 51.6508 50.2770 SMD 1633600 -20.5517 -6.86103 -10.8777 0 0 -5.57672 PRESSURE: 1633600 -11536.1 133.314 438.22 133.314 -11313.7 80.3503 427.694 61.9997 -13329.5 GPRESSURE: 1633600 629.107 60.7394 164.268 448.705 818.797 -26.1776 272.053 -106.884 -1292.15 PRESSAVG: 1633600 530.903 139.481 97.3301 139.481 605.669 173.245 89.7914 151.891 -1190.79 GPRESSAVG: 1633600 536.628 147.733 97.4176 142.176 608.248 158.65 82.367 162.402 -1195.58 ENERGY: 1633600 6370.4552 12193.6806 5094.8156 264.4804 -113344.8899 1163.6883 1.3619 0.0000 35188.7736 -53067.6345 308.3021 -88256.4080 -52884.3937 309.3861 -12059.7506 51.9194 457416.6468 -18.0729 -16.9027 SMD 1633700 -20.2461 -7.23138 -10.6063 0 0 -24.5067 PRESSURE: 1633700 -11608.9 37.3895 424.147 37.3895 -11882.6 312.655 413.731 295.16 -12596.4 GPRESSURE: 1633700 619.874 -190.704 276.813 -134.77 308.489 257.149 133.094 27.6577 -872.38 PRESSAVG: 1633700 691.326 108.989 125.259 108.989 463.601 40.7565 111.61 24.1037 -1041.46 GPRESSAVG: 1633700 693.122 119.774 129.866 95.5409 461.152 56.1176 123.854 20.2229 -1032.58 ENERGY: 1633700 6438.1348 12296.6222 5064.3577 235.2194 -113795.4304 1390.9994 1.6778 0.0000 35254.0427 -53114.3764 308.8740 -88368.4190 -52927.8925 309.5156 -12029.3190 18.6609 456700.5371 37.8226 40.5659 SMD 1633800 -20.2423 -6.92025 -10.7177 0 0 -16.8344 PRESSURE: 1633800 -12090.9 179.381 -160.551 179.381 -11942.3 430.395 -177.192 422.675 -13163.7 GPRESSURE: 1633800 330.129 215.269 -177.746 268.118 360.796 178.691 -66.8229 231.837 -1116.35 PRESSAVG: 1633800 614.762 54.9302 -20.9165 54.9302 462.51 89.5707 -35.5567 78.1412 -1104.75 GPRESSAVG: 1633800 619.909 33.305 -14.3431 68.4678 463.032 90.2097 -36.6765 77.8898 -1102.84 ENERGY: 1633800 6347.4310 12105.7707 5028.7533 247.1978 -113511.7336 1291.0598 1.7493 0.0000 35212.4067 -53277.3649 308.5092 -88489.7717 -53094.5398 309.0755 -12398.9675 -141.8073 457264.4936 -9.1590 -6.6343 SMD 1633900 -20.2381 -6.97908 -10.771 0 0 -13.1983 PRESSURE: 1633900 -11697.3 -62.7287 -241.697 -62.7287 -12046.8 461.234 -254.456 463.324 -13303.1 GPRESSURE: 1633900 695.491 177.492 -289.774 282.253 634.158 266.212 -173.972 226.045 -959.176 PRESSAVG: 1633900 593.003 65.4597 38.9103 65.4597 417.953 67.1121 24.3843 65.7111 -1061.61 GPRESSAVG: 1633900 582.44 78.8529 33.1949 55.5189 423.271 63.9197 17.4533 65.7894 -1062.04 ENERGY: 1633900 6371.4520 12096.9528 5010.7201 251.0177 -113560.6829 1272.9310 1.5750 0.0000 35284.8037 -53271.2307 309.1435 -88556.0343 -53080.2633 307.8534 -12349.0782 123.4907 456001.2193 -16.8858 -18.7768 SMD 1634000 -20.1116 -6.86952 -10.2575 0 0 -48.9448 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1634000 -11898.1 -573.958 66.4906 -573.958 -11650.4 115.083 47.8033 108.539 -13295.9 GPRESSURE: 1634000 744.201 -195.057 86.9957 -204.378 438.416 264.826 44.0325 189.18 -731.078 PRESSAVG: 1634000 639.319 -1.50717 -27.4142 -1.50717 466.098 104.385 -41.5333 101.863 -1036.35 GPRESSAVG: 1634000 641.268 5.74983 -29.1616 2.7761 458.273 100.55 -45.1703 98.6968 -1043.03 TIMING: 1634000 CPU: 38016.5, 0.0233067/step Wall: 38016.5, 0.0233067/step, 28.2659 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1634000 6349.0891 12315.1648 5098.4488 246.3508 -113617.5702 1289.6425 2.3154 0.0000 35001.5501 -53315.0087 306.6618 -88316.5587 -53132.3178 307.8388 -12281.4454 150.5129 456210.5924 23.0213 18.8364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1634000 WRITING COORDINATES TO DCD FILE AT STEP 1634000 WRITING COORDINATES TO RESTART FILE AT STEP 1634000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1634000 FINISHED WRITING RESTART VELOCITIES SMD 1634100 -20.4072 -6.67182 -10.3323 0 0 -43.8197 PRESSURE: 1634100 -11977.9 -68.3026 -306.065 -68.3026 -12183.9 18.5068 -319.936 12.0545 -13699.3 GPRESSURE: 1634100 466.662 1.82453 -203.39 145.276 41.6174 -45.4094 -112.491 161.044 -1353.9 PRESSAVG: 1634100 573.76 4.35798 -89.2588 4.35798 504.2 25.2108 -106.492 19.8281 -1032.02 GPRESSAVG: 1634100 570.569 2.17534 -86.2321 -3.68338 494.783 32.0405 -94.0777 33.962 -1021.48 ENERGY: 1634100 6406.9006 12200.7445 5004.1167 246.1737 -113703.4929 1219.3550 0.9493 0.0000 35379.5946 -53245.6585 309.9740 -88625.2531 -53060.2266 308.4529 -12620.3739 -281.8735 455680.4852 15.3142 14.6245 SMD 1634200 -20.8085 -6.70614 -10.4143 0 0 -38.1905 PRESSURE: 1634200 -11266.4 -255.784 -40.4693 -255.784 -11516.7 106.678 -48.2158 107.323 -12867.2 GPRESSURE: 1634200 1117.5 -156.379 -121.2 -20.7968 593.574 71.5827 -199.632 9.84828 -646.513 PRESSAVG: 1634200 567.528 44.9448 -88.5713 44.9448 438.723 56.536 -99.448 57.5152 -1054.26 GPRESSAVG: 1634200 573.69 45.6891 -87.6656 49.6729 452.939 51.6655 -101.458 56.2996 -1069.27 ENERGY: 1634200 6382.2781 12127.7911 5036.3156 258.6673 -113747.7746 1521.0815 1.2811 0.0000 35204.4664 -53215.8935 308.4396 -88420.3599 -53032.3532 308.8463 -11883.4418 354.8547 455199.6952 -16.0033 -14.2121 SMD 1634300 -20.5492 -7.29695 -10.5068 0 0 -31.8371 PRESSURE: 1634300 -12132.4 -252.69 -445.441 -252.69 -12184.6 -253.433 -443.59 -263.795 -13420.8 GPRESSURE: 1634300 -103.785 52.3413 -350.678 6.6267 -253.499 -32.4383 -74.1625 -119.515 -1499.29 PRESSAVG: 1634300 534.029 -31.2439 -101.113 -31.2439 476.083 27.6869 -101.633 24.5193 -916.049 GPRESSAVG: 1634300 530.66 -38.5601 -105.312 -31.1565 469.74 29.5671 -100.675 22.8208 -916.582 ENERGY: 1634300 6376.2849 12221.0773 5024.3117 247.4237 -113258.7516 1021.2814 1.4853 0.0000 35250.0526 -53116.8346 308.8390 -88366.8872 -52927.5590 308.8021 -12579.2824 -618.8563 457296.3654 31.3544 27.9394 SMD 1634400 -20.3669 -7.63047 -10.1747 0 0 -54.9818 PRESSURE: 1634400 -11533.5 140.724 -81.533 140.724 -11536.3 -171.603 -80.2647 -188.25 -12721.6 GPRESSURE: 1634400 259.684 163.24 108.4 145.373 323.517 -51.0745 157.774 -76.508 -685.789 PRESSAVG: 1634400 619.9 20.5819 -88.7945 20.5819 373.619 60.7637 -88.296 45.6044 -950.884 GPRESSAVG: 1634400 619.195 25.3102 -89.5282 13.0006 376.178 56.3363 -89.0565 32.7602 -938.477 ENERGY: 1634400 6302.1083 12265.6607 5029.3537 243.2861 -113173.7885 1077.8612 1.3582 0.0000 35221.9943 -53032.1660 308.5932 -88254.1602 -52847.3523 308.2195 -11930.4791 -34.1960 456784.2151 14.2118 18.9650 SMD 1634500 -19.9925 -6.83371 -10.1985 0 0 -53.3944 PRESSURE: 1634500 -12120.1 69.0708 -187.52 69.0708 -11879.6 51.3751 -188.894 32.1473 -13538.7 GPRESSURE: 1634500 259.603 185.044 -33.7859 188.691 384.615 18.4158 95.5033 177.045 -1257.45 PRESSAVG: 1634500 538.634 -60.0454 -80.37 -60.0454 432.155 54.9589 -80.4718 35.9707 -957.507 GPRESSAVG: 1634500 544.368 -67.1964 -74.5803 -44.0566 433.513 50.6451 -83.5483 55.4555 -954.516 ENERGY: 1634500 6403.6895 12339.3459 5040.6005 234.1375 -113559.3626 1278.9378 2.0100 0.0000 35221.9975 -53038.6441 308.5932 -88260.6415 -52863.1669 308.7909 -12512.7939 -204.4122 456108.9541 4.4273 7.7883 SMD 1634600 -19.9576 -6.8047 -10.6023 0 0 -25.4083 PRESSURE: 1634600 -11763.3 123.498 -422.857 123.498 -11773.8 246.751 -430.748 232.027 -13479.9 GPRESSURE: 1634600 480.91 77.6151 -242.782 98.9666 466.61 167.601 -243.932 -63.9208 -1051.64 PRESSAVG: 1634600 669.142 -14.2819 -20.7621 -14.2819 518.217 43.5649 -26.0638 24.735 -1116.73 GPRESSAVG: 1634600 667.786 -15.736 -17.8301 -23.1654 519.969 55.5089 -25.4364 4.12069 -1125.19 ENERGY: 1634600 6283.2388 12096.9401 5087.3912 259.3694 -113504.6544 1336.7864 2.0349 0.0000 35521.4720 -52917.4217 311.2170 -88438.8936 -52727.6161 309.1385 -12338.9893 -34.7062 456258.4108 23.5417 20.8536 SMD 1634700 -19.9304 -6.27399 -10.6887 0 0 -19.4753 PRESSURE: 1634700 -11127.5 -78.3384 51.6936 -78.3384 -11303 44.668 26.7114 42.4221 -13076 GPRESSURE: 1634700 882.9 -120.912 137.998 6.52984 738.791 -143.453 1.63416 3.93233 -737.665 PRESSAVG: 1634700 610.199 -22.8316 7.20532 -22.8316 523.481 16.8813 -11.4395 9.04438 -1154.24 GPRESSAVG: 1634700 599.785 -10.8728 6.46383 -23.9649 514.831 18.2473 -18.8107 21.9634 -1151.19 ENERGY: 1634700 6361.6263 12276.3682 5046.9863 248.0819 -113527.8819 1414.9424 1.2405 0.0000 35183.1769 -52995.4593 308.2531 -88178.6362 -52814.7576 308.7104 -11835.5018 294.6753 456849.7517 -6.8519 -12.1899 SMD 1634800 -19.5369 -6.02782 -10.6057 0 0 -25.3126 PRESSURE: 1634800 -11656.9 75.1152 8.56408 75.1152 -11571.8 75.2162 -15.9119 78.3916 -13774.6 GPRESSURE: 1634800 467.083 208.988 -73.9632 188.243 427.549 -86.104 -252.815 -53.1691 -1409.97 PRESSAVG: 1634800 641.832 28.0254 11.5731 28.0254 526.366 3.7809 -12.8353 3.50736 -1174.39 GPRESSAVG: 1634800 650.976 28.596 4.3726 28.9797 529.787 2.07859 -6.3672 1.86799 -1175.95 ENERGY: 1634800 6289.5512 12318.6864 5036.8683 235.1202 -113318.6197 1183.1188 1.6839 0.0000 35223.7438 -53029.8472 308.6085 -88253.5909 -52839.8177 308.5746 -12334.4244 -171.7790 457315.7922 -2.0648 1.6030 SMD 1634900 -19.716 -5.69777 -10.4946 0 0 -33.0968 PRESSURE: 1634900 -11251.2 49.2936 21.8902 49.2936 -10847.5 43.704 -0.999678 48.2098 -13187.7 GPRESSURE: 1634900 747.407 49.7208 -157.869 -46.3316 1235.28 43.7465 -103.503 -24.3932 -887.387 PRESSAVG: 1634900 499.969 32.4423 35.1379 32.4423 631.344 63.7049 11.0463 70.6031 -1180.63 GPRESSAVG: 1634900 500.139 27.5703 36.1512 29.4819 626.553 61.4184 7.78944 69.3874 -1180.1 ENERGY: 1634900 6286.4107 12182.4394 5081.1558 258.9462 -113491.4347 1382.7634 1.8215 0.0000 35261.9867 -53035.9111 308.9436 -88297.8977 -52847.8766 309.1145 -11762.1487 365.0987 457739.2935 -16.4381 -17.8035 SMD 1635000 -20.0796 -6.18625 -10.6336 0 0 -23.5114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1635000 -11542.7 199.783 -113.009 199.783 -11830.2 68.9828 -133.398 68.2591 -13094.5 GPRESSURE: 1635000 394.965 151.568 -62.8592 119.44 293.469 42.8215 -53.7413 37.8809 -1333.24 PRESSAVG: 1635000 497.086 35.4203 -31.9049 35.4203 529.563 48.324 -53.188 48.5225 -1037.98 GPRESSAVG: 1635000 496.5 33.2447 -35.2121 39.5217 531.108 53.1446 -44.2199 54.3999 -1043.99 TIMING: 1635000 CPU: 38039.7, 0.0232138/step Wall: 38039.7, 0.0232138/step, 28.1467 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1635000 6390.9208 12299.6799 5089.1372 260.3248 -113288.2406 1205.8289 1.0686 0.0000 35019.2871 -53021.9933 306.8172 -88041.2804 -52841.0292 308.3461 -12155.7858 -214.9351 457949.6952 -3.7774 -5.4604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1635000 WRITING COORDINATES TO DCD FILE AT STEP 1635000 WRITING COORDINATES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART VELOCITIES SMD 1635100 -20.4796 -7.45433 -10.543 0 0 -29.8732 PRESSURE: 1635100 -11679.2 17.8953 90.5906 17.8953 -11154.2 -601.775 80.5917 -602.543 -12682.8 GPRESSURE: 1635100 715.816 -4.92551 37.1001 108.354 618.446 -394.117 20.3588 -235.528 -769.647 PRESSAVG: 1635100 478.596 -70.0772 -76.172 -70.0772 557.434 36.9721 -92.25 37.0621 -1041.85 GPRESSAVG: 1635100 487.283 -70.1459 -76.294 -72.8515 560.924 31.7151 -95.3687 33.367 -1040.94 ENERGY: 1635100 6317.9202 12127.3873 5069.4493 236.8658 -113532.9489 1321.7824 1.5031 0.0000 35419.3097 -53038.7310 310.3220 -88458.0408 -52848.5793 308.8358 -11838.7172 188.2049 456303.8376 -1.9402 2.4209 SMD 1635200 -20.5632 -7.09874 -10.4984 0 0 -33.0454 PRESSURE: 1635200 -11622.3 46.035 -21.5643 46.035 -11410.4 153.527 -36.5238 154.074 -12723.5 GPRESSURE: 1635200 593.808 62.9887 16.1455 195.638 526.117 63.4014 149.11 160.405 -799.863 PRESSAVG: 1635200 471.458 -22.9491 -48.0395 -22.9491 578.647 20.2706 -58.3279 18.7216 -1078.78 GPRESSAVG: 1635200 473.662 -19.5958 -52.9009 -16.2313 578.183 18.4427 -52.6283 22.5962 -1074.95 ENERGY: 1635200 6386.5403 12334.7008 5062.5836 243.1884 -113424.2327 1206.6723 1.5449 0.0000 35127.0927 -53061.9098 307.7617 -88189.0025 -52877.4712 308.8256 -11918.7337 106.6874 456513.0750 -9.5594 -7.7011 SMD 1635300 -20.7631 -6.95184 -10.5432 0 0 -29.9981 PRESSURE: 1635300 -12504 -43.7367 -434.605 -43.7367 -11488.2 -67.7902 -458.77 -68.1748 -13101.2 GPRESSURE: 1635300 229.618 167.258 -318.816 -37.9347 642.318 80.2643 -355.108 -7.60621 -895.344 PRESSAVG: 1635300 410.654 -39.3178 -69.0742 -39.3178 633.262 38.1333 -93.3232 41.1489 -1036.71 GPRESSAVG: 1635300 403.281 -41.0206 -61.48 -35.7063 628.616 41.3513 -99.2768 33.1703 -1022.86 ENERGY: 1635300 6462.9486 12300.1112 5033.4324 249.4426 -113626.0149 1383.1657 2.2331 0.0000 35160.3390 -53034.3423 308.0530 -88194.6813 -52859.8914 308.8027 -12364.4536 -7.8029 457335.4205 2.4025 3.0132 SMD 1635400 -20.5145 -6.83156 -10.6627 0 0 -21.7658 PRESSURE: 1635400 -11718.5 268.855 -20.8357 268.855 -11433.4 98.7446 -32.1922 101.865 -13357.7 GPRESSURE: 1635400 475.658 268.302 -25.9219 48.8712 618.064 -3.30802 -28.3605 218.46 -1388.36 PRESSAVG: 1635400 479.353 3.19147 -111.588 3.19147 504.184 -74.6044 -128.696 -71.9533 -954.549 GPRESSAVG: 1635400 475.479 -2.08667 -108.13 -3.66812 508.166 -71.0221 -139.346 -70.4183 -961.699 ENERGY: 1635400 6365.8140 12236.9698 5014.6706 227.1304 -113506.3472 1368.2791 1.3660 0.0000 35289.6963 -53002.4210 309.1864 -88292.1173 -52822.1902 309.3522 -12169.8773 -98.2137 457754.9314 9.6625 7.3155 SMD 1635500 -19.8015 -6.90336 -10.7788 0 0 -13.7732 PRESSURE: 1635500 -11830.4 231.49 -488.379 231.49 -11350.1 304.799 -494.062 305.413 -13273 GPRESSURE: 1635500 779.513 156.361 -234.484 334.516 647.594 150.883 -337.019 270.727 -1122.54 PRESSAVG: 1635500 563.574 51.3175 -83.8074 51.3175 491.815 36.6227 -92.8703 39.9534 -1010.84 GPRESSAVG: 1635500 557.825 55.7157 -82.7276 57.9483 494.492 33.6931 -88.4509 40.0562 -1007.05 ENERGY: 1635500 6375.0541 12317.5674 5050.6454 243.1434 -113562.1754 1368.6467 0.5077 0.0000 35232.2493 -52974.3614 308.6831 -88206.6107 -52792.6915 309.3764 -12151.1509 101.5225 457372.6640 14.8499 15.0894 SMD 1635600 -20.1859 -6.87314 -10.8678 0 0 -7.6553 PRESSURE: 1635600 -11981.8 -115.295 -105.177 -115.295 -11066.1 197.964 -114.166 198.06 -13381.2 GPRESSURE: 1635600 471.95 138.1 50.3261 -1.3131 795.121 139.448 -29.4545 59.3817 -1153.6 PRESSAVG: 1635600 465.343 69.9563 -153.498 69.9563 524.08 54.4188 -160.327 52.1842 -1034.16 GPRESSAVG: 1635600 475.942 73.7408 -151.561 72.8546 508.673 52.1399 -154.098 54.9244 -1038.18 ENERGY: 1635600 6383.3115 12188.4587 5060.2181 247.2954 -113546.0300 1274.7122 0.7761 0.0000 35392.9001 -52998.3579 310.0906 -88391.2580 -52806.3389 309.2284 -12143.0344 37.8246 458070.3365 -14.9124 -17.8550 SMD 1635700 -20.4302 -7.29225 -10.8369 0 0 -9.87426 PRESSURE: 1635700 -12257 259.45 -201.17 259.45 -11439.6 196.966 -202.434 190.689 -13160.3 GPRESSURE: 1635700 308.717 192.287 -106.553 282.315 354.22 314.754 -216.368 273.795 -1069.12 PRESSAVG: 1635700 382.846 96.1725 -77.0754 96.1725 562.187 80.2338 -81.9661 77.4183 -1019.46 GPRESSAVG: 1635700 387.845 90.1243 -82.3296 88.2585 566.214 80.1556 -74.4082 74.043 -1028.92 ENERGY: 1635700 6450.4800 12147.8768 4989.3933 243.1437 -113671.4628 1465.2790 0.6981 0.0000 35424.4694 -52950.1225 310.3672 -88374.5919 -52770.2332 309.0347 -12285.6156 -135.3928 457505.2073 -24.8091 -24.9534 SMD 1635800 -20.5393 -7.4654 -10.2291 0 0 -52.1702 PRESSURE: 1635800 -12047.3 62.1594 -281.362 62.1594 -11703.8 142.221 -277.391 142.812 -13030.1 GPRESSURE: 1635800 432.309 -188.288 -141.306 -21.1659 385.902 113.232 -140.601 7.52906 -829.229 PRESSAVG: 1635800 464.164 91.4871 -85.5486 91.4871 628.869 38.2969 -82.5424 35.847 -1060.27 GPRESSAVG: 1635800 457.387 90.5369 -90.799 98.4125 634.149 36.5591 -83.1203 29.0757 -1043.54 ENERGY: 1635800 6324.8280 12269.1136 5048.1815 248.1527 -113725.1780 1420.6573 1.8499 0.0000 35361.0226 -53051.3723 309.8113 -88412.3950 -52865.9499 309.6717 -12260.4124 -3.6728 456927.6976 10.9226 15.9996 SMD 1635900 -20.3142 -7.50301 -10.7697 0 0 -14.6813 PRESSURE: 1635900 -12235.7 204.789 -139.162 204.789 -11495.9 78.7295 -144.856 96.0962 -12908.3 GPRESSURE: 1635900 458.501 169.594 17.5942 405.483 489.086 -200.598 215.681 -29.8431 -728.305 PRESSAVG: 1635900 477.845 52.5482 -74.5675 52.5482 570.492 33.2876 -75.7439 43.0345 -974.65 GPRESSAVG: 1635900 477.687 51.5237 -71.7523 49.6632 574.905 34.0945 -87.0625 43.2433 -985.9 ENERGY: 1635900 6327.7745 12349.5052 5028.8900 254.0853 -113562.4151 1376.1492 3.1742 0.0000 35194.6986 -53028.1380 308.3541 -88222.8366 -52841.1809 309.3134 -12213.3166 73.0939 456568.0309 24.5623 22.2307 SMD 1636000 -20.3227 -7.48224 -10.8249 0 0 -10.9118 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1636000 -11999.6 111.544 -166.934 111.544 -11673.6 176.634 -158.936 186.333 -13397.7 GPRESSURE: 1636000 339.55 103.582 119.148 70.7369 374.63 109.26 -11.7255 135.219 -975.174 PRESSAVG: 1636000 443.124 4.98739 -71.5166 4.98739 528.102 85.254 -67.9974 100.478 -903.898 GPRESSAVG: 1636000 434.933 12.6454 -70.1223 2.69581 528.642 95.6441 -70.1431 99.511 -901.886 TIMING: 1636000 CPU: 38062.9, 0.0232622/step Wall: 38062.9, 0.0232622/step, 28.1989 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1636000 6445.4027 12302.5726 5089.3264 228.8390 -113424.3030 1119.7789 1.2978 0.0000 35236.4795 -53000.6061 308.7201 -88237.0855 -52815.0306 308.9570 -12356.9652 -86.9978 457091.5799 22.4427 20.5632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1636000 WRITING COORDINATES TO DCD FILE AT STEP 1636000 WRITING COORDINATES TO RESTART FILE AT STEP 1636000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1636000 FINISHED WRITING RESTART VELOCITIES SMD 1636100 -20.1071 -7.42274 -10.9666 0 0 -1.1392 PRESSURE: 1636100 -11653.7 240.527 -383.212 240.527 -11044.6 421.366 -383.113 424.373 -13072.5 GPRESSURE: 1636100 466.257 309.738 -211.056 212.988 866.167 182.518 -439.196 171.411 -868.346 PRESSAVG: 1636100 339.67 96.6688 -89.816 96.6688 534.594 79.4776 -88.0485 87.8836 -938.355 GPRESSAVG: 1636100 341.233 99.9261 -97.3 104.005 527.236 64.1437 -87.7491 89.6638 -938.097 ENERGY: 1636100 6410.6095 12278.5963 5091.2835 254.2028 -113322.3252 1178.0307 1.5932 0.0000 35100.5738 -53007.4354 307.5294 -88108.0092 -52829.7253 309.8030 -11923.6067 154.6923 456967.0201 -21.3634 -23.2096 SMD 1636200 -19.972 -6.95211 -11.5231 0 -0 37.4545 PRESSURE: 1636200 -11896.9 -23.4363 -240.694 -23.4363 -11347.5 427.22 -257.425 434.994 -12518.6 GPRESSURE: 1636200 542.301 20.9017 -69.5603 -0.77065 669.578 20.4425 -123.301 232.209 -528.911 PRESSAVG: 1636200 304.317 21.6726 -129.043 21.6726 423.676 96.9214 -135.284 99.4422 -782.466 GPRESSAVG: 1636200 310.462 11.8322 -132.848 17.8717 437.607 100.768 -124.38 96.3558 -787.647 ENERGY: 1636200 6419.2845 12335.6377 5004.2425 241.1500 -113833.8858 1477.5427 1.7902 0.0000 35254.0741 -53100.1640 308.8743 -88354.2382 -52916.4268 308.9214 -11920.9928 227.6557 456497.5567 -18.1579 -13.1926 LDB: ============= START OF LOAD BALANCING ============== 38111.9 LDB: ============== END OF LOAD BALANCING =============== 38111.9 SMD 1636300 -20.2814 -7.23804 -10.9506 0 0 -2.38914 PRESSURE: 1636300 -12179.3 -646.826 -99.5854 -646.826 -12187.2 665.829 -102.329 673.499 -13394.9 GPRESSURE: 1636300 283.72 -460.387 19.1309 -210.431 110.115 337.548 -6.26904 301.547 -1311.18 PRESSAVG: 1636300 411.799 39.1037 -60.843 39.1037 491.42 138.995 -70.8209 147.658 -842.159 GPRESSAVG: 1636300 417.281 39.4668 -45.7894 40.0885 490.638 138.264 -78.0495 150.675 -844.857 ENERGY: 1636300 6387.8300 12350.2171 5059.7447 254.4086 -113424.1333 1188.1286 0.9749 0.0000 35026.5259 -53156.3037 306.8806 -88182.8296 -52975.7521 308.6231 -12587.1698 -305.7800 457347.0396 20.3535 21.0205 LDB: ============= START OF LOAD BALANCING ============== 38114.3 LDB: TIME 38114.3 LOAD: AVG 1.53659 MAX 1.57935 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25394 LDB: TIME 38114.3 LOAD: AVG 1.53659 MAX 1.57935 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25394 LDB: ============== END OF LOAD BALANCING =============== 38114.3 SMD 1636400 -19.884 -6.95814 -10.7518 0 0 -16.2695 PRESSURE: 1636400 -11421.5 -141.554 -184.666 -141.554 -11461.6 293.429 -193.603 312.425 -12641.6 GPRESSURE: 1636400 865.481 163.706 -85.5202 64.5803 831.073 181.34 -86.4337 57.009 -730.611 PRESSAVG: 1636400 489.828 -28.2138 -30.0751 -28.2138 504.84 168.473 -37.2492 181.911 -926.7 GPRESSAVG: 1636400 481.839 -20.3607 -27.8198 -34.7851 499.246 170.795 -39.9569 185.493 -919.695 ENERGY: 1636400 6340.3636 12237.5715 5079.1456 227.6234 -113735.1120 1391.4478 1.3921 0.0000 35338.6630 -53118.9050 309.6154 -88457.5680 -52937.9672 309.1827 -11841.5789 321.9809 455823.2385 22.6562 20.4630 SMD 1636500 -19.6674 -7.03549 -10.5416 0 0 -30.9446 PRESSURE: 1636500 -11714.8 -14.2211 -273.101 -14.2211 -11776.3 218.151 -281.032 242.196 -12451.7 GPRESSURE: 1636500 445.843 -3.67315 -157.989 89.3741 627.756 349.409 -188.182 150.745 -540.605 PRESSAVG: 1636500 426.843 72.2447 -69.4296 72.2447 354.201 124.815 -80.5274 146.637 -827.476 GPRESSAVG: 1636500 434.383 64.9787 -77.7902 69.3364 357.076 127.322 -81.6857 146.549 -825.281 ENERGY: 1636500 6429.0470 12299.3509 5047.3421 251.9304 -113524.4953 1203.8417 1.5714 0.0000 35132.9715 -53158.4403 307.8132 -88291.4118 -52975.1360 308.5015 -11980.9113 177.6646 456474.3365 -15.4773 -11.2737 SMD 1636600 -19.7167 -6.94564 -10.4361 0 0 -38.3489 PRESSURE: 1636600 -12572.7 -17.7131 -267.691 -17.7131 -12429.4 -114.938 -272.502 -96.1554 -12498.8 GPRESSURE: 1636600 228.076 -225.203 -340.654 97.1346 272.763 -46.5318 -135.174 -71.4011 -588.405 PRESSAVG: 1636600 386.446 -103.501 -189.948 -103.501 390.153 79.7269 -198.145 98.5829 -826.42 GPRESSAVG: 1636600 390.465 -108.905 -196.664 -95.7412 392.82 84.1849 -192.259 95.4798 -830.442 ENERGY: 1636600 6360.7323 12102.8670 5045.5174 244.1845 -113606.9725 1290.9721 1.0922 0.0000 35371.8748 -53189.7322 309.9064 -88561.6070 -53000.3995 308.9333 -12500.3243 -29.1886 456062.0236 -16.6072 -15.7191 SMD 1636700 -19.6924 -7.14383 -10.666 0 0 -22.4425 PRESSURE: 1636700 -12444 101.251 -97.6342 101.251 -12135.3 516.779 -102.237 536.116 -13242.5 GPRESSURE: 1636700 147.146 -3.59641 -301.611 5.42366 282.551 340.363 -202.744 299.947 -1281.79 PRESSAVG: 1636700 505.091 15.9248 -82.0263 15.9248 366.731 76.2351 -87.5568 97.5253 -890.538 GPRESSAVG: 1636700 501.088 21.4334 -70.1893 4.93085 355.459 68.2161 -89.5524 95.016 -889.662 ENERGY: 1636700 6395.1639 12292.9860 5042.4240 233.8149 -113302.2346 1127.5458 0.9635 0.0000 34931.2160 -53278.1203 306.0456 -88209.3363 -53094.7593 309.0215 -12607.2433 -284.0324 456292.1943 -6.2388 -11.0382 SMD 1636800 -19.8588 -7.0186 -10.9855 0 0 -0.316012 PRESSURE: 1636800 -11262.1 49.6914 -338.486 49.6914 -12051.1 456.325 -347.787 480.724 -12644.5 GPRESSURE: 1636800 930.22 79.8897 -134.263 140.786 273.644 202.797 -222.125 273.937 -792.758 PRESSAVG: 1636800 526.072 -75.8987 -87.4437 -75.8987 431.476 171.287 -95.7214 191.292 -894.277 GPRESSAVG: 1636800 516.029 -66.5507 -82.9776 -62.1494 436.83 169.152 -89.649 195.164 -890.478 ENERGY: 1636800 6330.5811 12160.4511 5069.8509 254.1628 -113734.6484 1389.2742 1.3362 0.0000 35266.7469 -53262.2451 308.9853 -88528.9920 -53069.6183 308.0252 -11985.8952 137.0356 455397.7181 21.0902 20.7937 SMD 1636900 -19.842 -7.05531 -10.9507 0 0 -2.79955 PRESSURE: 1636900 -11518.5 -57.4007 -297.696 -57.4007 -11741.7 204.1 -305.64 229.206 -12637 GPRESSURE: 1636900 593.617 0.860077 -182.243 87.3974 382.165 76.913 -308.847 163.63 -868.383 PRESSAVG: 1636900 514.907 43.7055 -91.8302 43.7055 480.92 194.605 -97.0192 220.667 -1016.39 GPRESSAVG: 1636900 523.093 23.2017 -97.6149 35.1676 478.763 206.542 -109.394 221.859 -1006.83 ENERGY: 1636900 6253.6451 12219.9503 5037.5122 240.8160 -113409.9112 1245.6477 1.6788 0.0000 35080.3428 -53330.3184 307.3521 -88410.6612 -53143.7568 307.2901 -11965.7241 35.7996 456047.7129 -6.8526 -1.6581 SMD 1637000 -19.9007 -7.18209 -10.8571 0 0 -9.37055 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1637000 -12527.5 -216.165 -236.251 -216.165 -12392.1 324.982 -232.643 349.775 -13127.7 GPRESSURE: 1637000 147.752 -374.659 -60.4993 62.6441 158.248 180.978 -22.7382 167.559 -1043.96 PRESSAVG: 1637000 586.693 -107.101 -33.4117 -107.101 430.449 158.795 -32.9138 181.021 -967.071 GPRESSAVG: 1637000 586.932 -98.218 -28.2765 -104.337 431.36 153.519 -32.739 187.874 -969.7 TIMING: 1637000 CPU: 38086.2, 0.0233094/step Wall: 38086.2, 0.0233094/step, 28.2497 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1637000 6340.6596 12260.8601 4996.7008 245.6431 -113600.4528 1253.6946 1.7989 0.0000 35214.0729 -53287.0228 308.5238 -88501.0958 -53092.8043 308.0399 -12682.4146 -245.9882 455698.0035 16.6905 16.1975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1637000 WRITING COORDINATES TO DCD FILE AT STEP 1637000 WRITING COORDINATES TO RESTART FILE AT STEP 1637000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1637000 FINISHED WRITING RESTART VELOCITIES SMD 1637100 -20.0669 -7.02895 -10.9206 0 0 -5.03059 PRESSURE: 1637100 -11612.2 -230.895 65.7407 -230.895 -12254.1 465.206 65.2725 492.656 -12881.3 GPRESSURE: 1637100 791.066 -45.1574 -48.1675 -171.866 464.957 331.221 137.6 160.571 -600.332 PRESSAVG: 1637100 593.329 -8.50434 -1.78947 -8.50434 325.102 169.327 -0.349053 196.858 -959.461 GPRESSAVG: 1637100 592.809 -2.58899 -1.42138 0.698543 324.177 174.927 11.9736 193.24 -967.941 ENERGY: 1637100 6370.8050 12311.3222 5095.9337 239.5086 -113789.4384 1409.7704 1.8044 0.0000 35088.0247 -53272.2694 307.4195 -88360.2941 -53090.0571 308.1393 -12249.1816 218.5636 456073.1608 -13.6766 -16.9851 SMD 1637200 -19.9248 -6.84142 -10.6465 0 0 -24.1433 PRESSURE: 1637200 -11608 -276.972 -133.516 -276.972 -11994.3 78.5219 -122.991 103.968 -12840.6 GPRESSURE: 1637200 626.695 -46.2806 -161.706 -67.7577 401.874 -161.595 0.720779 144.294 -848.878 PRESSAVG: 1637200 578.094 85.4006 -75.3951 85.4006 220.179 64.0257 -73.4587 89.8132 -800.579 GPRESSAVG: 1637200 567.932 73.8676 -73.5835 84.8437 221.216 59.5256 -84.8331 95.3173 -805.87 ENERGY: 1637200 6336.2775 12235.7432 5058.1489 265.3725 -113559.2075 1335.1349 2.1190 0.0000 35013.4467 -53312.9648 306.7660 -88326.4115 -53124.1620 307.9173 -12147.6255 59.8969 456591.2926 -0.7687 -5.5740 SMD 1637300 -19.643 -6.8872 -10.9221 0 0 -5.0618 PRESSURE: 1637300 -11886.9 -513.215 -79.6142 -513.215 -12080.5 -30.2521 -71.6079 -6.0571 -13045.7 GPRESSURE: 1637300 337.623 -234.933 -120.59 -240.715 56.8477 0.0527281 -43.0029 17.4947 -990.576 PRESSAVG: 1637300 569.112 -91.9111 -16.7954 -91.9111 330.418 33.1879 -7.0289 58.6444 -896.147 GPRESSAVG: 1637300 573.853 -84.6667 -30.2879 -94.7592 330.425 37.4855 -2.40101 61.5438 -893.235 ENERGY: 1637300 6418.3457 12293.4617 5010.4645 246.7982 -113807.6029 1464.4854 1.7345 0.0000 35175.3338 -53196.9792 308.1844 -88372.3130 -53013.6909 308.1430 -12337.6894 -198.7016 457072.0777 1.1278 3.6808 SMD 1637400 -19.9829 -6.81193 -10.8783 0 0 -8.18056 PRESSURE: 1637400 -11242.2 -245.299 175.251 -245.299 -11735.7 -22.4574 179.107 5.62696 -12638.9 GPRESSURE: 1637400 886.444 123.059 68.3511 61.7599 334.194 60.5852 281.148 158.788 -694.312 PRESSAVG: 1637400 622.741 37.6438 84.2043 37.6438 329.678 -14.6362 90.7991 13.2051 -962.866 GPRESSAVG: 1637400 618.002 39.6159 79.0148 34.0235 324.219 -16.1202 100.996 17.1319 -966.193 ENERGY: 1637400 6329.4213 12319.6815 5053.7729 246.4476 -113694.8834 1426.8754 2.7849 0.0000 35130.2198 -53185.6799 307.7891 -88315.8997 -53002.6398 308.3438 -11872.2971 175.4421 457426.8355 -3.4824 -7.9909 SMD 1637500 -20.0673 -6.87637 -10.9735 0 0 -1.63083 PRESSURE: 1637500 -11349.3 -134.645 149.703 -134.645 -11587.5 286.829 151.473 307.758 -13281.4 GPRESSURE: 1637500 374.058 103.452 120.665 -88.3648 366.719 82.4163 17.7143 28.9979 -1302.33 PRESSAVG: 1637500 578.766 71.3726 -9.00583 71.3726 362.62 96.1274 -11.1582 120.064 -950.799 GPRESSAVG: 1637500 581.248 66.0294 6.6952 70.8831 373.872 93.1506 -9.93742 103.4 -953.196 ENERGY: 1637500 6334.9808 12274.4816 5044.7631 253.8342 -113501.0644 1313.5838 1.2252 0.0000 35193.4228 -53084.7730 308.3429 -88278.1958 -52898.6531 308.9155 -12072.7451 -187.1848 456936.4925 -3.1376 0.6414 SMD 1637600 -20.0937 -7.47362 -11.1249 0 -0 8.81656 PRESSURE: 1637600 -11563.2 -186.35 168.095 -186.35 -12093.4 -80.3685 176.791 -61.2174 -13028 GPRESSURE: 1637600 364.705 -228.864 103.589 -136.231 254.791 -206.849 280.159 -25.5638 -1213.53 PRESSAVG: 1637600 574.132 9.0775 -47.8611 9.0775 590.969 -55.0202 -44.6458 -31.4249 -1060.79 GPRESSAVG: 1637600 578.019 12.3494 -48.0614 3.21859 593.505 -51.4581 -62.1507 -30.6143 -1058.74 ENERGY: 1637600 6421.0643 12305.7953 5052.1709 245.0363 -113675.9272 1320.4126 1.3085 0.0000 35230.3177 -53099.8217 308.6661 -88330.1394 -52913.6145 308.7285 -12228.2011 -198.0113 457518.4231 34.7711 37.5962 SMD 1637700 -20.4211 -7.47275 -10.9825 0 0 -1.14403 PRESSURE: 1637700 -11563.9 -48.2491 -48.584 -48.2491 -11142 30.6362 -36.8867 55.3503 -12335.8 GPRESSURE: 1637700 780.119 -1.30281 165.562 -87.9954 1222.78 -221.256 74.4717 45.5601 -441.302 PRESSAVG: 1637700 541.617 42.7823 71.2156 42.7823 464.498 -110.821 81.821 -90.3411 -944.293 GPRESSAVG: 1637700 535.049 48.7053 67.086 46.9959 463.627 -114.142 97.3785 -83.0746 -933.656 ENERGY: 1637700 6266.1946 12434.8295 5012.0966 240.3689 -113821.3158 1515.8775 2.1365 0.0000 35172.1469 -53177.6652 308.1565 -88349.8121 -52991.3539 308.6565 -11680.5665 520.5337 456309.5725 20.6074 21.6735 SMD 1637800 -20.1698 -7.306 -10.5005 0 0 -34.7053 PRESSURE: 1637800 -12256.2 26.4597 -158.742 26.4597 -12027.8 -95.7002 -140.318 -69.9765 -12923.8 GPRESSURE: 1637800 334.041 108.866 -144.011 131.481 396.916 -190.209 -95.6697 72.6026 -939.939 PRESSAVG: 1637800 432.503 86.0606 -102.106 86.0606 535.124 32.1336 -86.2086 57.7558 -1068.09 GPRESSAVG: 1637800 441.907 85.1234 -95.5491 78.6877 539.737 19.8331 -88.4782 57.0765 -1078.3 ENERGY: 1637800 6309.4230 12337.8595 5074.6409 264.1371 -113511.0804 1332.2093 2.1798 0.0000 35028.7913 -53161.8395 306.9005 -88190.6308 -52972.2615 308.8454 -12402.6035 -69.6606 456559.2993 -33.4869 -32.2193 SMD 1637900 -19.8297 -7.25059 -10.5983 0 0 -27.9799 PRESSURE: 1637900 -11918.9 -339.387 -5.84174 -339.387 -11884.7 -32.7322 0.867128 -9.18001 -13353.6 GPRESSURE: 1637900 522.346 -150.497 -232.144 -172.191 713.519 -23.6352 -104.916 188.443 -1119.02 PRESSAVG: 1637900 551.769 18.3861 53.3258 18.3861 595.692 9.45745 67.1812 33.3919 -1113.37 GPRESSAVG: 1637900 554.924 13.9033 41.8366 28.2407 582.566 13.1139 61.4226 36.2507 -1113.39 ENERGY: 1637900 6475.0517 12254.0085 5037.9875 249.7448 -113901.6690 1561.9460 1.5304 0.0000 35017.9197 -53303.4803 306.8052 -88321.4001 -53123.1130 308.2169 -12385.7460 38.9482 456688.4060 11.3624 8.0334 SMD 1638000 -19.9684 -7.05947 -11.0093 0 -0 0.50606 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1638000 -12852.9 337.409 19.069 337.409 -11568.9 -265.813 24.307 -236.726 -13267.1 GPRESSURE: 1638000 326.405 288.761 -89.0151 195.294 957.067 -147.87 -156.139 -120.246 -823.234 PRESSAVG: 1638000 523.85 23.5109 -27.4304 23.5109 592.409 -16.121 -24.1673 9.92021 -1012.53 GPRESSAVG: 1638000 520.693 11.5787 -26.8651 24.5015 588.287 -0.0320223 -35.1127 7.95277 -1003.82 TIMING: 1638000 CPU: 38109.5, 0.0232873/step Wall: 38109.5, 0.0232873/step, 28.2164 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1638000 6432.9315 12195.1595 5042.9772 246.6250 -113572.4229 1391.1096 2.9190 0.0000 34967.0359 -53293.6652 306.3594 -88260.7011 -53112.7627 307.5519 -12562.9855 153.4127 458181.0779 34.5759 35.0538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1638000 WRITING COORDINATES TO DCD FILE AT STEP 1638000 WRITING COORDINATES TO RESTART FILE AT STEP 1638000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1638000 FINISHED WRITING RESTART VELOCITIES SMD 1638100 -19.6351 -7.00606 -10.6005 0 0 -27.9649 PRESSURE: 1638100 -12071.5 -74.9636 86.5072 -74.9636 -11506.3 -129.886 90.7895 -107.316 -13332.8 GPRESSURE: 1638100 172.565 -62.9215 18.2338 -21.2831 464.762 -23.0963 29.8308 -15.5895 -1261.52 PRESSAVG: 1638100 493.015 60.1746 8.6152 60.1746 392.776 -21.8314 12.2265 1.17068 -982.492 GPRESSAVG: 1638100 481.718 73.9316 7.15248 59.5292 398.92 -37.4163 25.162 5.17815 -988.989 ENERGY: 1638100 6355.1210 12272.7134 5075.6349 254.0991 -113612.3797 1320.5887 3.2131 0.0000 35062.6880 -53268.3215 307.1975 -88331.0095 -53077.6170 307.5495 -12303.5363 -208.0652 457551.9959 -32.2335 -36.1167 SMD 1638200 -19.7809 -6.59294 -10.657 0 0 -24.1085 PRESSURE: 1638200 -11524.8 -342.946 373.074 -342.946 -11776.4 -17.655 373.539 9.10804 -13054.8 GPRESSURE: 1638200 598.771 -33.5252 204.429 -114.297 163.474 24.9857 263.689 -140.424 -1318.45 PRESSAVG: 1638200 574.336 -0.295841 84.1548 -0.295841 520.105 -10.8373 85.1683 12.5642 -1087.35 GPRESSAVG: 1638200 570.273 -8.91749 82.6007 5.7446 520.497 -5.14435 85.324 2.33232 -1089.27 ENERGY: 1638200 6390.6046 12303.1726 5079.1835 240.3655 -113663.7024 1325.5048 3.6079 0.0000 35026.2607 -53295.0029 306.8783 -88321.2635 -53112.7406 308.2218 -12118.6808 -185.4007 456551.5169 2.3640 0.4993 SMD 1638300 -19.807 -6.78343 -11.0265 0 -0 1.49511 PRESSURE: 1638300 -12291.8 -190.057 106.161 -190.057 -11863.6 -267.447 115.778 -241.41 -13106.8 GPRESSURE: 1638300 412.08 -152.673 172.156 -8.9807 290.336 -236.471 38.5988 -162.854 -1284.73 PRESSAVG: 1638300 590.172 -93.367 -10.904 -93.367 551.327 2.0899 -9.3622 29.1087 -1119.07 GPRESSAVG: 1638300 606.539 -74.6067 -7.21882 -104.494 551.452 1.37658 -8.59886 40.2103 -1119.51 ENERGY: 1638300 6403.4925 12181.9751 5076.4826 246.8609 -113580.6324 1312.2359 2.9128 0.0000 35056.5975 -53300.0751 307.1441 -88356.6726 -53113.5240 308.0658 -12420.7692 -194.1038 456745.9594 7.4771 12.8255 SMD 1638400 -19.4072 -6.5486 -10.7048 0 0 -20.927 PRESSURE: 1638400 -11555.7 -318.302 319.98 -318.302 -11287.4 -92.2157 331.535 -71.4627 -12350.5 GPRESSURE: 1638400 743.278 -43.9333 150.212 60.2835 947.283 30.0701 276.249 14.0007 -442.774 PRESSAVG: 1638400 579.278 -72.8316 -33.5869 -72.8316 415.186 -76.6831 -20.9108 -52.8037 -1048.95 GPRESSAVG: 1638400 586.285 -80.5793 -33.0882 -73.6342 410.689 -71.3463 -23.1615 -57.9025 -1043.19 ENERGY: 1638400 6367.4893 12167.0829 5066.7156 252.9612 -113878.2933 1480.5383 3.0569 0.0000 35132.8649 -53407.5842 307.8123 -88540.4491 -53226.9427 307.7760 -11731.1780 415.9289 455857.7767 -18.1607 -15.4063 SMD 1638500 -19.4371 -6.74246 -10.9915 0 0 -1.07829 PRESSURE: 1638500 -11475 -315.55 148.112 -315.55 -11833.5 -77.2462 156.459 -61.3852 -12924.4 GPRESSURE: 1638500 658.453 -69.9609 84.2997 -105.719 211.186 21.8529 17.2715 132.37 -910.489 PRESSAVG: 1638500 699.844 -31.5434 23.0973 -31.5434 347.007 -1.22364 33.7685 17.2623 -1054.65 GPRESSAVG: 1638500 682.061 -38.0161 25.6326 -21.9852 352.77 -11.2667 23.4957 21.4898 -1054.87 ENERGY: 1638500 6340.3201 12150.9205 4983.0422 269.1987 -113727.0712 1342.2043 1.7187 0.0000 35173.9170 -53465.7497 308.1720 -88639.6666 -53285.1470 308.1746 -12077.6446 -13.6169 456995.1767 -2.6006 -6.6808 SMD 1638600 -19.7697 -6.98997 -10.992 0 0 -1.11026 PRESSURE: 1638600 -11763.8 -153.447 31.4462 -153.447 -12113.3 116.944 37.25 127.283 -13197.4 GPRESSURE: 1638600 544.361 -99.1264 -218.709 -60.2282 160.45 152.723 -248.689 80.943 -971.293 PRESSAVG: 1638600 744.365 -58.2701 -8.09627 -58.2701 292.512 -28.829 -2.39935 -16.1538 -972.436 GPRESSAVG: 1638600 748.018 -56.4512 -11.1027 -58.3132 294.896 -19.1625 -5.83591 -13.6782 -971.684 ENERGY: 1638600 6338.4416 12213.9769 5065.8436 247.3321 -113754.0784 1439.9381 0.8531 0.0000 34991.4658 -53456.2272 306.5735 -88447.6929 -53265.7823 307.5642 -12358.1433 -88.8270 457304.9413 21.4806 23.7433 SMD 1638700 -19.604 -6.98969 -10.9331 0 0 -5.27203 PRESSURE: 1638700 -11396.6 11.341 -126.902 11.341 -12227.1 -39.6279 -122.67 -27.4167 -12978.6 GPRESSURE: 1638700 658.709 130.159 -63.346 119.441 119.451 32.4073 -91.7231 5.51179 -834.441 PRESSAVG: 1638700 649.469 9.43036 -32.857 9.43036 304 40.8066 -25.6406 52.2754 -971.047 GPRESSAVG: 1638700 650.243 12.0765 -27.1302 9.97935 303.918 45.3048 -21.2658 50.0173 -969.082 ENERGY: 1638700 6292.8470 12243.3746 5091.0933 250.2076 -113694.6466 1254.7618 1.4433 0.0000 35182.3623 -53378.5566 308.2460 -88560.9189 -53196.1352 308.5033 -12200.7586 -18.7604 457130.3624 -5.8592 -4.9736 SMD 1638800 -19.4473 -7.21629 -10.8406 0 0 -11.7726 PRESSURE: 1638800 -11840.2 -14.8521 -133.925 -14.8521 -12469.3 -221.492 -128.877 -211.534 -13684.1 GPRESSURE: 1638800 245.365 -117.61 137.367 -136.544 -75.2812 -56.0071 -4.78977 -49.8685 -1507.63 PRESSAVG: 1638800 643.898 23.4517 -11.095 23.4517 370.021 -77.909 -8.18357 -66.2873 -998.871 GPRESSAVG: 1638800 642.462 28.3529 -12.6601 17.1452 369.871 -84.6935 -1.21136 -70.7554 -1005.93 ENERGY: 1638800 6432.9729 12289.1511 5066.3162 240.4496 -113726.4557 1216.7405 1.1084 0.0000 35216.7226 -53262.9943 308.5470 -88479.7169 -53077.4516 309.1009 -12664.5369 -445.8475 456867.2585 5.0160 2.1348 SMD 1638900 -19.976 -7.08796 -10.9074 0 0 -7.19934 PRESSURE: 1638900 -11661.2 31.3682 34.0376 31.3682 -12025.5 -277.532 36.184 -268.315 -13257.6 GPRESSURE: 1638900 661.447 17.4659 149.942 -16.2616 205.433 -161.544 74.1001 -191.934 -1108.23 PRESSAVG: 1638900 619.804 129.428 58.2184 129.428 330.958 -102.174 58.2957 -90.4629 -1037.21 GPRESSAVG: 1638900 630.163 119.248 56.7406 131.108 324.049 -99.086 51.4539 -86.1107 -1037.62 ENERGY: 1638900 6355.6083 12155.9955 5034.8850 245.1088 -113684.1269 1362.1129 1.8117 0.0000 35334.0123 -53194.5923 309.5746 -88528.6046 -53007.8296 309.0865 -12314.7393 -80.4483 457129.4375 -28.8165 -27.8025 SMD 1639000 -20.5018 -6.76088 -10.9169 0 0 -6.60701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1639000 -11348.8 -8.06374 40.4015 -8.06374 -11593.6 211.577 34.0805 237.209 -12530.1 GPRESSURE: 1639000 778.789 -50.9619 185.106 167.654 552.87 159.809 44.8195 -59.743 -803.619 PRESSAVG: 1639000 653.834 82.3782 104.071 82.3782 406.436 -77.7065 102.695 -59.4979 -1090.46 GPRESSAVG: 1639000 649.495 86.1291 95.8672 83.5834 405.877 -77.312 110.838 -64.5865 -1092.89 TIMING: 1639000 CPU: 38132.9, 0.0233642/step Wall: 38132.9, 0.0233642/step, 28.3031 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1639000 6442.9178 12275.8291 5074.6485 245.2543 -113784.6443 1333.6313 2.5247 0.0000 35226.5164 -53183.3223 308.6328 -88409.8387 -52997.6830 308.6100 -11824.1744 176.0134 456994.9421 -10.0625 -12.5065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1639000 WRITING COORDINATES TO DCD FILE AT STEP 1639000 WRITING COORDINATES TO RESTART FILE AT STEP 1639000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1639000 FINISHED WRITING RESTART VELOCITIES SMD 1639100 -20.1184 -7.18231 -11.0832 0 -0 4.87673 PRESSURE: 1639100 -11718 67.7339 361.237 67.7339 -11806.7 -174.146 359.106 -149.271 -13027 GPRESSURE: 1639100 679.596 -49.3823 428.135 44.3886 323.61 -175.661 208.862 -142.961 -1065.13 PRESSAVG: 1639100 609.254 20.7754 99.8259 20.7754 377.588 -139.056 99.2691 -115.963 -1012.52 GPRESSAVG: 1639100 612.827 26.1434 102.515 12.717 381.015 -142.493 87.3871 -103.105 -1011.2 ENERGY: 1639100 6413.1525 12115.2151 5058.7904 258.3185 -113481.1589 1223.8712 2.5930 0.0000 35170.7179 -53238.5002 308.1440 -88409.2181 -53054.0919 308.5625 -12183.9212 -20.6421 457448.3770 -8.5586 -5.7868 SMD 1639200 -19.9764 -7.16278 -10.7117 0 0 -21.0057 PRESSURE: 1639200 -11388.7 -216.164 728.658 -216.164 -11801.9 -288.341 724.504 -262.44 -12906.1 GPRESSURE: 1639200 1244.93 -279.953 389.372 45.6173 485.031 -172.74 471.943 -168.749 -593.035 PRESSAVG: 1639200 712.125 47.2562 191.596 47.2562 433.552 -138.048 188.256 -110.26 -1073.62 GPRESSAVG: 1639200 708.373 51.7326 193.492 42.3203 442.656 -139.234 189.296 -116.029 -1070.06 ENERGY: 1639200 6505.6600 12213.0807 5071.6683 263.0616 -114011.3499 1604.6492 2.0402 0.0000 35118.0354 -53233.1546 307.6824 -88351.1900 -53045.3094 308.8958 -12032.2159 378.9740 455955.2178 24.0180 26.9900 SMD 1639300 -20.0833 -7.34739 -10.5456 0 0 -32.616 PRESSURE: 1639300 -11738.1 166.272 45.2746 166.272 -11654.6 -371.803 49.2449 -340.079 -13624.7 GPRESSURE: 1639300 621.705 109.537 65.6652 82.498 468.22 -205.035 -209.488 -63.4777 -1383.2 PRESSAVG: 1639300 715.573 34.3026 67.5541 34.3026 341.766 0.9221 63.1923 28.8954 -1118.16 GPRESSAVG: 1639300 716.078 22.5405 70.0451 49.7194 327.383 6.15287 62.0969 19.3406 -1112.71 ENERGY: 1639300 6415.4123 12301.8687 5106.3827 247.7833 -113705.6222 1261.3826 2.7194 0.0000 35235.9299 -53134.1433 308.7153 -88370.0732 -52952.4523 308.6870 -12339.1120 -97.7582 456101.2262 -20.2746 -23.0825 SMD 1639400 -20.5887 -7.67116 -11.0633 0 -0 3.2856 PRESSURE: 1639400 -12628.6 -76.3923 311.225 -76.3923 -11368.2 -227.052 319.94 -213.399 -13303.3 GPRESSURE: 1639400 62.3663 -36.924 53.6357 25.2121 302.64 -50.47 224.38 -188.176 -1302.4 PRESSAVG: 1639400 631.088 -47.3465 20.69 -47.3465 432.286 -120.363 27.315 -97.3703 -1013.66 GPRESSAVG: 1639400 628.717 -39.164 22.6569 -40.8078 431.446 -107.555 35.9562 -100.453 -1019.38 ENERGY: 1639400 6409.4594 12229.8380 5033.6761 260.0731 -113106.0571 969.3361 1.8451 0.0000 35089.5735 -53112.2557 307.4330 -88201.8293 -52930.7497 308.5553 -12433.3754 -312.4641 457181.0294 16.5708 13.5951 SMD 1639500 -20.9506 -7.59394 -10.8719 0 0 -10.0803 PRESSURE: 1639500 -11874.4 274.425 69.8057 274.425 -11085.5 1.94261 86.8958 8.19392 -12421.3 GPRESSURE: 1639500 539.153 -9.242 44.437 103.489 971.008 226.528 -4.42626 124.769 -276.639 PRESSAVG: 1639500 675.954 64.0265 93.5235 64.0265 491.965 -95.5976 107.256 -86.3018 -1119.69 GPRESSAVG: 1639500 673.644 46.9071 89.7274 63.8995 502.089 -106.544 113.162 -77.1425 -1115.92 ENERGY: 1639500 6298.4275 12191.5748 5090.1888 247.1860 -113605.8919 1327.9089 1.1267 0.0000 35413.5939 -53035.8852 310.2719 -88449.4791 -52844.1239 308.4178 -11793.7161 411.1738 456073.9741 16.0761 19.9378 SMD 1639600 -20.3907 -7.50173 -10.8177 0 0 -13.9152 PRESSURE: 1639600 -11351.2 276.831 -19.1551 276.831 -11367.7 26.1443 3.87662 34.243 -13118.1 GPRESSURE: 1639600 756.327 223.753 -140.869 404.329 549.529 248.655 109.156 6.61566 -950.795 PRESSAVG: 1639600 657.7 85.3253 98.6233 85.3253 434.659 -172.708 116.995 -168.286 -1148.55 GPRESSAVG: 1639600 646.615 101.63 105.329 71.9983 442.788 -172.67 111.779 -174.476 -1150.31 ENERGY: 1639600 6327.9756 12360.5873 5033.4883 232.3170 -113633.8561 1330.0945 1.6042 0.0000 35269.4011 -53078.3880 309.0086 -88347.7891 -52893.5061 310.0680 -11945.6831 118.3538 455838.4944 -18.7309 -20.3029 SMD 1639700 -19.9007 -7.37058 -10.5004 0 0 -36.0298 PRESSURE: 1639700 -11841.6 186.608 338.057 186.608 -12057.2 -578.743 355.584 -572.774 -13295.6 GPRESSURE: 1639700 500.405 200.635 215.527 266.637 193.298 -428.544 269.399 -313.46 -1040.11 PRESSAVG: 1639700 600.314 73.968 52.3364 73.968 503.281 -134.007 72.9374 -129.618 -1113.93 GPRESSAVG: 1639700 613.021 67.588 38.3925 78.2008 492.091 -135.484 85.3909 -131.532 -1114.78 ENERGY: 1639700 6277.0510 12193.8241 5043.5702 237.1870 -113637.0898 1409.3092 1.1077 0.0000 35305.3780 -53169.6626 309.3238 -88475.0406 -52986.2518 310.2897 -12398.1482 -115.4696 455449.3061 -3.4464 -3.2218 SMD 1639800 -20.3049 -7.30739 -10.7122 0 0 -21.3874 PRESSURE: 1639800 -11381.1 -29.7421 450.246 -29.7421 -12119.3 -139.184 466.098 -131.741 -13229.9 GPRESSURE: 1639800 872.236 -72.0571 327.082 51.8307 139.99 -96.2327 250.851 -249.918 -1077.97 PRESSAVG: 1639800 696.11 62.8261 105.016 62.8261 481.972 -124.352 121 -116.911 -1094 GPRESSAVG: 1639800 690.328 70.558 108.405 67.4044 480.891 -137.227 108.227 -96.3121 -1093.07 ENERGY: 1639800 6339.9769 12387.1456 5049.5407 231.5745 -113497.0169 1164.4510 0.9350 0.0000 35135.4538 -53187.9394 307.8350 -88323.3933 -53004.0325 308.1571 -12243.4383 -21.9134 456536.1621 28.0258 26.0478 SMD 1639900 -20.5009 -6.55734 -10.8613 0 0 -11.0986 PRESSURE: 1639900 -11642.1 -384.274 99.6284 -384.274 -12023.8 -101.03 117.922 -99.1438 -13609.9 GPRESSURE: 1639900 830.632 -143.28 128.611 -230.679 332.749 -209.054 -57.4136 -110.367 -1032.21 PRESSAVG: 1639900 713.529 74.493 43.0902 74.493 394.811 -64.3874 61.5185 -63.0607 -1124.22 GPRESSAVG: 1639900 719.314 67.777 53.8086 72.3248 400.894 -63.8024 65.6265 -81.274 -1127.68 ENERGY: 1639900 6399.3384 12351.8978 5060.5886 220.3519 -113853.9116 1366.6259 0.9338 0.0000 35286.7835 -53167.3917 309.1609 -88454.1751 -52980.4786 309.3460 -12425.2932 43.7249 455528.8408 -5.2945 -2.4917 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1640000 -20.2123 -6.96783 -10.1645 0 0 -59.5795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1640000 -11866 -23.5861 488.005 -23.5861 -11771.7 -348.565 500.577 -344.631 -13590.2 GPRESSURE: 1640000 593.91 72.9268 341.97 116.531 315.226 -229.986 287.914 -205.951 -1206.85 PRESSAVG: 1640000 773.166 118.709 135.904 118.709 490.27 -157.596 152.326 -156.225 -1174.63 GPRESSAVG: 1640000 766.81 128.359 129.302 111.235 482.403 -148.676 143.31 -151.659 -1176.52 TIMING: 1640000 CPU: 38156.4, 0.0234805/step Wall: 38156.4, 0.0234805/step, 28.4375 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640000 6465.9523 12245.6792 5056.2050 250.4408 -113747.1192 1388.7362 0.6521 0.0000 35136.3783 -53203.0754 307.8431 -88339.4536 -53019.5454 309.3109 -12409.2990 -99.2390 455859.6383 29.6021 24.2312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1640000 WRITING COORDINATES TO DCD FILE AT STEP 1640000 WRITING COORDINATES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART VELOCITIES SMD 1640100 -20.0601 -7.0655 -10.2823 0 0 -51.4642 PRESSURE: 1640100 -11333.4 -395.127 93.1296 -395.127 -11274.5 -403.288 96.7889 -393.207 -13288.4 GPRESSURE: 1640100 711.45 -223.02 177.119 -45.3754 501.397 -216.456 224.978 -198.764 -1386.87 PRESSAVG: 1640100 777.018 85.3572 43.6402 85.3572 527.502 -100.855 52.2166 -93.9603 -1208.74 GPRESSAVG: 1640100 777.761 79.1003 39.1962 86.3352 518.436 -97.0398 71.1527 -98.1557 -1208.02 ENERGY: 1640100 6355.9495 12301.4444 5057.6839 255.3270 -113767.0038 1223.3000 0.4951 0.0000 35266.5943 -53306.2097 308.9840 -88572.8040 -53118.0885 308.3732 -11965.4364 -58.0060 456452.9067 31.9276 29.3932 SMD 1640200 -20.0846 -7.072 -11.14 0 -0 8.06269 PRESSURE: 1640200 -11019.3 157.535 -90.1539 157.535 -11332.1 -434.959 -88.1451 -422.57 -13065.1 GPRESSURE: 1640200 927.059 284.868 65.423 149.048 496.398 -130.706 -113.161 -137.49 -916.715 PRESSAVG: 1640200 715.703 82.5939 117.417 82.5939 402.983 -219.812 121.948 -206.181 -1209.66 GPRESSAVG: 1640200 717.985 79.2366 131.967 78.6866 427.973 -226.335 109.689 -197.388 -1206.31 ENERGY: 1640200 6328.9824 12435.5788 5073.1951 226.5877 -114024.5049 1426.8394 0.5420 0.0000 35285.5937 -53247.1860 309.1504 -88532.7797 -53066.0770 308.6319 -11805.5145 168.9140 455402.2541 -30.3243 -20.1167 LDB: ============= START OF LOAD BALANCING ============== 38205.4 LDB: ============== END OF LOAD BALANCING =============== 38205.5 SMD 1640300 -19.9798 -6.8637 -11.2145 0 -0 13.1682 PRESSURE: 1640300 -11279.6 274.352 -42.6905 274.352 -11854.5 -481.55 -37.6912 -466.84 -13206.3 GPRESSURE: 1640300 881.923 -112.778 -151.771 -38.7087 571.593 -299.261 23.0797 -223.011 -1039.32 PRESSAVG: 1640300 727.495 148.496 6.43347 148.496 370.733 -135.303 10.4036 -120.46 -1119.7 GPRESSAVG: 1640300 731.16 149.304 -9.07742 145.165 369.253 -129.006 13.0604 -120.51 -1115.48 ENERGY: 1640300 6425.8175 12203.3126 5022.8037 240.6035 -113855.2660 1336.6374 0.5875 0.0000 35463.3919 -53162.1120 310.7082 -88625.5039 -52976.7889 309.6856 -12113.4854 138.0667 455787.3458 -7.1582 -5.0216 LDB: ============= START OF LOAD BALANCING ============== 38207.8 LDB: TIME 38207.8 LOAD: AVG 1.53495 MAX 1.57847 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25261 LDB: TIME 38207.8 LOAD: AVG 1.53495 MAX 1.57847 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25261 LDB: ============== END OF LOAD BALANCING =============== 38207.8 SMD 1640400 -19.5604 -6.80114 -10.4455 0 0 -40.3298 PRESSURE: 1640400 -11610.2 93.4723 561.327 93.4723 -12096.4 -273.109 569.422 -251.667 -13948 GPRESSURE: 1640400 675.372 -139.498 248.566 -178.355 294.346 -138.103 349.305 -87.7775 -1665.74 PRESSAVG: 1640400 731.508 83.4733 49.9771 83.4733 464.216 -120.948 57.8896 -102.598 -1078.07 GPRESSAVG: 1640400 729.753 75.4798 56.887 91.459 456.873 -113.044 59.0819 -107.129 -1078.61 ENERGY: 1640400 6371.8724 12328.4859 5021.3434 243.9930 -113566.1275 1164.3405 1.2764 0.0000 35291.6130 -53143.2029 309.2032 -88434.8159 -52958.3998 309.0935 -12551.5292 -232.0085 455345.7088 39.2168 36.0052 SMD 1640500 -19.9938 -6.66372 -10.7957 0 0 -16.0738 PRESSURE: 1640500 -11475.9 355.831 181.807 355.831 -12258.1 -477.184 188.407 -461.994 -13598.1 GPRESSURE: 1640500 924.613 7.70913 161.829 -72.707 523.116 -304.742 1.29114 -388.582 -1208.19 PRESSAVG: 1640500 860.82 134.774 139.179 134.774 305.861 39.6158 148.821 57.6851 -1188.3 GPRESSAVG: 1640500 855.195 137.75 137.121 142.019 307.382 36.7917 139.113 55.0637 -1188.3 ENERGY: 1640500 6336.9522 12378.9289 5017.8927 258.5603 -113918.6859 1370.7879 1.4790 0.0000 35378.6948 -53175.3901 309.9661 -88554.0849 -52992.9747 309.4007 -12444.0502 79.8457 454525.3175 -7.2055 -8.5735 SMD 1640600 -20.294 -7.09861 -11.0322 0 -0 0.291795 PRESSURE: 1640600 -11736.8 -83.6792 301.791 -83.6792 -12673.1 -56.0835 299.612 -37.7818 -14181.2 GPRESSURE: 1640600 398.376 -238.77 195.336 -232.197 -72.5488 175.533 -60.8351 166.618 -1953.92 PRESSAVG: 1640600 734.231 58.1644 100.808 58.1644 448.25 -118.009 102.107 -101.032 -1064.1 GPRESSAVG: 1640600 744.017 71.5666 104.523 51.1283 444.18 -126.436 110.992 -104.24 -1072.5 ENERGY: 1640600 6589.8859 12238.6812 5096.3935 260.6613 -113606.4977 1290.3057 1.4874 0.0000 34971.9411 -53157.1416 306.4024 -88129.0827 -52971.9044 308.9718 -12863.7161 -542.6966 454857.0193 39.4591 38.5659 SMD 1640700 -20.0045 -7.52699 -10.785 0 0 -16.95 PRESSURE: 1640700 -12013.9 497.979 282.35 497.979 -12547.7 -208.241 281.753 -186.514 -13986.9 GPRESSURE: 1640700 492.606 255.229 115.177 164.691 175.119 64.4833 86.4132 -20.131 -1477.84 PRESSAVG: 1640700 769.561 84.6925 80.8683 84.6925 372.863 -108.297 78.1203 -87.7811 -1136.26 GPRESSAVG: 1640700 762.028 83.3264 84.2105 81.1776 375.895 -116.098 82.7544 -79.0763 -1131.94 ENERGY: 1640700 6504.5958 12205.3163 5072.2745 247.7050 -113480.0205 1099.0544 1.6845 0.0000 35274.1951 -53075.1949 309.0506 -88349.3900 -52893.0715 308.8100 -12849.5026 -270.0376 454868.4054 2.0540 1.9956 SMD 1640800 -20.2217 -7.35751 -10.7001 0 0 -22.922 PRESSURE: 1640800 -11075.6 97.6664 471.415 97.6664 -11828 -119.481 452.542 -99.4242 -12281 GPRESSURE: 1640800 1299.86 120.255 309.457 249.567 765.727 -193.77 210.679 31.697 -244.418 PRESSAVG: 1640800 695.408 115.488 153.001 115.488 382.686 -34.5836 144.918 -14.4452 -1193.51 GPRESSAVG: 1640800 698.918 108.627 150.943 116.235 391.576 -22.701 135.026 -18.0038 -1200.03 ENERGY: 1640800 6342.9607 12482.8189 5077.5885 250.4264 -113776.4856 1464.6183 2.2192 0.0000 35180.5704 -52975.2833 308.2303 -88155.8537 -52790.5808 309.5363 -11728.2126 607.0553 453881.4883 -38.4716 -36.5118 SMD 1640900 -20.0966 -7.29164 -11.3195 0 -0 20.0444 PRESSURE: 1640900 -12262.8 100.103 263.112 100.103 -12391.3 -189.172 254.447 -171.288 -13599.8 GPRESSURE: 1640900 36.5859 267.996 17.9237 72.0115 -158.055 -76.1405 103.406 -435.725 -1659.93 PRESSAVG: 1640900 739.603 70.1351 91.2523 70.1351 375.181 -123.424 77.4528 -105.572 -1048.76 GPRESSAVG: 1640900 736.901 62.2198 82.1361 80.7764 366.159 -123.586 88.4021 -105.79 -1043.94 ENERGY: 1640900 6481.9678 12185.0471 5104.4279 243.3938 -113286.2560 944.4409 1.4035 0.0000 35334.4916 -52991.0834 309.5788 -88325.5750 -52803.5247 309.8152 -12751.2902 -593.7990 455720.7753 22.0077 19.7068 SMD 1641000 -19.6287 -6.87954 -10.9196 0 0 -7.80936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1641000 -11510.2 -86.1332 -319.955 -86.1332 -11271.5 -181.084 -332.431 -169.685 -12471.5 GPRESSURE: 1641000 995.139 116.88 -279.828 -10.4505 849.61 -226.256 -306.071 -253.929 -501.656 PRESSAVG: 1641000 704.473 54.8534 113.948 54.8534 365.278 -159.256 102.81 -145.146 -1106.57 GPRESSAVG: 1641000 709.872 63.4646 123.191 52.8254 361.618 -173.129 95.1804 -140.359 -1105.25 TIMING: 1641000 CPU: 38179.7, 0.0232782/step Wall: 38179.7, 0.0232782/step, 28.186 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1641000 6316.3622 12339.6817 5023.4580 254.5500 -113588.2900 1343.8013 1.6691 0.0000 35319.7284 -52989.0392 309.4495 -88308.7676 -52809.1047 309.7736 -11751.0383 447.6974 454109.4636 -12.2728 -11.2542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1641000 WRITING COORDINATES TO DCD FILE AT STEP 1641000 WRITING COORDINATES TO RESTART FILE AT STEP 1641000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1641000 FINISHED WRITING RESTART VELOCITIES SMD 1641100 -19.6087 -6.55916 -11.2227 0 -0 13.1794 PRESSURE: 1641100 -11535.4 96.654 330.424 96.654 -11559.1 -219.045 319.001 -214.12 -13249 GPRESSURE: 1641100 519.198 167.611 30.0532 187.282 629.729 -359.147 -113.799 -142.153 -1119.81 PRESSAVG: 1641100 714.777 90.411 71.7057 90.411 401.348 -71.0086 61.2192 -62.6107 -1140.84 GPRESSAVG: 1641100 710.053 91.9388 61.1601 89.9204 403.163 -72.7808 67.4071 -52.94 -1143.58 ENERGY: 1641100 6408.0335 12312.6262 5021.2816 239.2792 -113211.7413 992.7327 1.8196 0.0000 35211.1307 -53024.8380 308.4980 -88235.9687 -52838.9286 309.9427 -12114.4713 9.7074 455897.1698 -8.2379 -10.1232 SMD 1641200 -19.8507 -7.02873 -10.8939 0 0 -9.7352 PRESSURE: 1641200 -11117.5 -274.176 -47.2703 -274.176 -12257.5 -13.5367 -56.6985 -6.90311 -13171.5 GPRESSURE: 1641200 867.998 -152.507 56.9168 -72.2628 147.908 -5.77709 -174.63 15.5569 -945.261 PRESSAVG: 1641200 616.278 52.2935 37.7214 52.2935 368.573 -97.6671 28.0264 -94.3558 -1034.56 GPRESSAVG: 1641200 620.584 61.9855 49.5924 40.8254 364.518 -80.1396 33.7092 -112.096 -1038.64 ENERGY: 1641200 6393.0800 12325.7626 5075.0514 273.8855 -113617.2283 1260.5660 2.2557 0.0000 35318.8294 -52967.7976 309.4416 -88286.6270 -52777.8374 309.4791 -12182.1735 23.5480 456374.5921 -16.5688 -17.8463 SMD 1641300 -20.055 -6.92579 -10.8125 0 0 -15.4588 PRESSURE: 1641300 -11756.3 128.409 -290.714 128.409 -11638.4 -221.506 -309.436 -215.611 -12939.3 GPRESSURE: 1641300 631.197 194.521 -145.365 167.44 510.588 -249.927 -353.207 -271.005 -669.847 PRESSAVG: 1641300 645.695 3.11246 122.052 3.11246 388.571 -11.8618 113.594 -5.81653 -1006 GPRESSAVG: 1641300 647.994 -4.62148 126.473 15.4291 396.019 -23.6755 103.209 -9.78963 -1007.64 ENERGY: 1641300 6417.8051 12207.7814 5083.4273 252.9485 -113730.8676 1424.2685 2.2489 0.0000 35394.0325 -52948.3553 310.1005 -88342.3878 -52758.4613 309.9734 -12111.3452 157.3127 455816.7126 9.4225 12.1246 SMD 1641400 -20.0557 -7.28297 -10.5769 0 0 -31.895 PRESSURE: 1641400 -11258.1 40.9598 -5.5456 40.9598 -11857.3 -339.76 -6.81592 -331.044 -13614.3 GPRESSURE: 1641400 784.093 149.956 200.358 -125.935 187.748 -83.1768 186.966 -33.6568 -1570.64 PRESSAVG: 1641400 743.659 121.276 82.5362 121.276 390.647 88.211 74.5317 93.7608 -1111.89 GPRESSAVG: 1641400 746.284 114.641 73.4633 111.656 379.943 90.8748 66.7057 102.745 -1106.94 ENERGY: 1641400 6404.6503 12394.6304 5046.5482 242.3147 -113606.4169 1359.1334 1.1712 0.0000 35325.5851 -52832.3837 309.5008 -88157.9688 -52645.0482 309.8881 -12243.2244 -199.5991 456691.3261 7.4723 6.4278 SMD 1641500 -19.9391 -7.50185 -10.3824 0 0 -45.4841 PRESSURE: 1641500 -11432.8 145.054 -262.513 145.054 -11543.3 -36.0725 -264.401 -20.2915 -12925.6 GPRESSURE: 1641500 909.383 192.196 -93.3092 50.1008 569.192 -23.5539 -152.819 -34.764 -854.861 PRESSAVG: 1641500 661.584 170.779 -17.2497 170.779 480.799 -61.8293 -20.4031 -52.1884 -1093.23 GPRESSAVG: 1641500 657.349 169.701 -17.07 165.984 491.7 -68.7375 -16.0031 -45.5857 -1096.52 ENERGY: 1641500 6421.8743 12264.1684 5070.3203 254.5031 -113539.7825 1354.6258 1.4168 0.0000 35323.0011 -52849.8727 309.4782 -88172.8738 -52666.3216 310.1582 -11967.2312 207.9046 456391.2343 16.3854 17.5103 SMD 1641600 -20.2421 -7.62782 -10.4514 0 0 -40.7535 PRESSURE: 1641600 -11336 -256.811 -191.199 -256.811 -11779.3 79.6995 -199.794 89.7962 -13916.6 GPRESSURE: 1641600 1026 -118.464 -187.852 -63.7868 482.486 60.2136 -354.881 -209.121 -1262.07 PRESSAVG: 1641600 667.162 50.162 58.9559 50.162 470.343 15.6047 57.2351 27.5252 -1170.94 GPRESSAVG: 1641600 660.534 45.4258 57.0276 63.4171 468.466 23.471 63.8537 5.50086 -1159.9 ENERGY: 1641600 6465.0424 12447.6453 5069.9522 245.3179 -113866.5249 1409.9962 1.0039 0.0000 35377.5622 -52850.0048 309.9562 -88227.5670 -52658.6645 309.9905 -12343.9854 82.1357 455304.4760 -11.1462 -10.2987 SMD 1641700 -20.1737 -7.2453 -10.2112 0 0 -57.5144 PRESSURE: 1641700 -11152 -9.60724 120.305 -9.60724 -11513.8 -51.445 112.293 -41.5927 -13036.1 GPRESSURE: 1641700 1092 -147.336 -19.1061 -12.8919 509.133 -246.988 -140.904 -30.9207 -954.453 PRESSAVG: 1641700 708.6 -6.06772 -37.215 -6.06772 550.312 -56.4332 -47.0455 -44.8743 -1238.69 GPRESSAVG: 1641700 704.642 -1.69393 -39.6571 -14.2019 554.571 -62.3887 -52.1236 -29.254 -1242.74 ENERGY: 1641700 6456.4936 12228.0731 5034.7243 260.3180 -113631.2916 1473.6482 0.9564 0.0000 35289.1937 -52887.8842 309.1820 -88177.0779 -52702.9765 311.0290 -11900.6215 215.5600 455720.0088 6.7398 5.4916 SMD 1641800 -20.0664 -7.23416 -10.3006 0 0 -51.3746 PRESSURE: 1641800 -11687.2 284.206 -263.391 284.206 -11183 -283.811 -263.254 -286.674 -12653.3 GPRESSURE: 1641800 589.409 252.235 -307.265 218.515 836.559 -270.881 -223.988 -266.953 -563.486 PRESSAVG: 1641800 561.588 84.9105 -41.6566 84.9105 533.443 -86.3054 -41.4724 -81.1374 -1074.64 GPRESSAVG: 1641800 575.956 92.2975 -36.1592 84.6364 529.401 -80.88 -37.712 -84.4329 -1080.4 ENERGY: 1641800 6505.0924 12234.0975 5108.2073 251.4174 -113710.4961 1456.6233 0.8591 0.0000 35308.3049 -52845.8942 309.3494 -88154.1991 -52665.4013 310.4722 -11841.1767 287.4941 456652.6397 6.7972 8.3201 SMD 1641900 -20.005 -6.83034 -10.671 0 0 -25.7065 PRESSURE: 1641900 -11680.1 304.024 114.715 304.024 -11764.3 -417.265 115.497 -413.072 -13495.4 GPRESSURE: 1641900 401.726 244.897 161.195 267.128 721.519 -254.812 -47.0092 -183.986 -1260.51 PRESSAVG: 1641900 547.907 246.897 101.82 246.897 559.152 -162.734 102.375 -163.413 -1129.53 GPRESSAVG: 1641900 536.158 248.768 100.81 247.929 561.015 -155.205 101.099 -159.411 -1129.63 ENERGY: 1641900 6400.9062 12208.7962 5068.3145 255.9823 -113712.8347 1444.5524 1.8346 0.0000 35518.8301 -52813.6185 311.1939 -88332.4486 -52624.0801 309.9937 -12313.2643 -45.7560 457636.6276 -7.4888 -10.8181 SMD 1642000 -19.9075 -6.53508 -10.8863 0 0 -10.8159 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1642000 -11647 60.6548 177.082 60.6548 -11252.4 -272.628 165.059 -260.397 -13232.1 GPRESSURE: 1642000 666.589 7.94762 185.576 -2.85137 667.456 -222.2 31.8132 -139.595 -1132.75 PRESSAVG: 1642000 642.817 184.761 -76.8346 184.761 474.92 -74.3362 -81.9059 -64.3483 -1122.57 GPRESSAVG: 1642000 642.544 176.123 -74.4137 181.936 471.118 -72.9506 -80.0866 -67.4062 -1119.46 TIMING: 1642000 CPU: 38202.9, 0.0232618/step Wall: 38202.9, 0.0232618/step, 28.1597 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1642000 6466.5454 12263.2651 5097.6900 270.1738 -113580.0021 1325.0681 2.0631 0.0000 35367.5824 -52787.6141 309.8688 -88155.1965 -52604.1047 310.2915 -12043.8063 67.0984 457158.5839 -1.6108 -1.9322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1642000 WRITING COORDINATES TO DCD FILE AT STEP 1642000 WRITING COORDINATES TO RESTART FILE AT STEP 1642000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1642000 FINISHED WRITING RESTART VELOCITIES SMD 1642100 -19.9962 -6.74189 -11.0042 0 0 -2.69636 PRESSURE: 1642100 -12058 297.667 -613.354 297.667 -11734.6 -190.346 -644.259 -179.538 -13554 GPRESSURE: 1642100 319.122 365.458 -454.817 353.715 176.587 -119.605 -485.699 -17.3057 -1245.23 PRESSAVG: 1642100 528.996 73.9128 -172.112 73.9128 514.899 -71.6298 -194.894 -57.8228 -1033.83 GPRESSAVG: 1642100 530.253 72.0662 -182.478 75.3684 515.414 -88.8771 -184.676 -48.5358 -1032.41 ENERGY: 1642100 6460.6609 12311.1485 5088.8102 247.6204 -113530.7381 1241.5040 2.4795 0.0000 35315.4624 -52863.0522 309.4121 -88178.5146 -52669.0628 310.1721 -12448.8751 -249.8409 456635.8653 3.3553 4.4185 SMD 1642200 -20.0267 -6.73368 -11.1436 0 -0 6.91696 PRESSURE: 1642200 -11312.8 86.4816 -495.912 86.4816 -11001.8 -186.058 -526.38 -185.408 -13099 GPRESSURE: 1642200 995.049 -17.1918 -392.372 53.9673 862.287 -101.927 -294.601 52.2816 -588.78 PRESSAVG: 1642200 635.487 165.159 -202.626 165.159 427.003 -45.3456 -232.53 -37.0543 -1059.91 GPRESSAVG: 1642200 633.96 162.906 -192.189 164.54 429.455 -44.3037 -239.436 -40.3043 -1057.57 ENERGY: 1642200 6357.1316 12208.0013 5102.8468 221.0756 -113803.1032 1512.0461 1.9443 0.0000 35587.2272 -52812.8303 311.7932 -88400.0576 -52619.7611 309.9759 -11804.5031 422.8516 454793.1178 0.8589 1.9482 SMD 1642300 -20.0202 -7.13532 -11.1964 0 -0 10.5199 PRESSURE: 1642300 -11340.8 142.59 5.92459 142.59 -11466.7 161.677 -15.6883 164.518 -13471.5 GPRESSURE: 1642300 754.577 112.095 95.4769 82.622 517.517 -21.2017 299.28 4.64337 -1195.11 PRESSAVG: 1642300 708.594 94.0236 -88.7045 94.0236 432.338 -123.294 -112.87 -124.258 -1091.03 GPRESSAVG: 1642300 713.51 101.189 -99.3005 91.9555 433.298 -107.505 -104.064 -134.991 -1091.5 ENERGY: 1642300 6532.1677 12253.7979 5027.2458 248.2086 -113457.2920 1112.2440 1.4645 0.0000 35510.5780 -52771.5853 311.1216 -88282.1634 -52584.7067 310.7207 -12092.9906 25.6617 455403.4196 16.6356 18.4359 SMD 1642400 -20.1088 -7.26401 -11.2204 0 -0 12.1197 PRESSURE: 1642400 -11289.2 26.7289 75.0516 26.7289 -11570 -62.2043 59.9931 -67.9421 -13001 GPRESSURE: 1642400 765.343 -132.642 160.548 9.83138 558.492 -69.6193 -37.4692 118.85 -1015.01 PRESSAVG: 1642400 604.419 33.679 -56.2732 33.679 430.687 -101.612 -74.705 -104.923 -1097.3 GPRESSAVG: 1642400 593.319 38.198 -52.9191 37.9972 441.695 -119.298 -79.6779 -100.049 -1100.57 ENERGY: 1642400 6430.1020 12305.3429 5046.9316 244.5431 -113251.1914 1071.6470 1.4947 0.0000 35323.8140 -52827.3160 309.4853 -88151.1300 -52635.6967 310.9589 -11953.3608 102.9425 456679.4228 -20.7318 -21.8515 SMD 1642500 -20.5714 -7.43608 -11.0962 0 -0 3.41926 PRESSURE: 1642500 -11674.6 420.298 -155.785 420.298 -12058.5 -347.664 -172.115 -354.165 -13403 GPRESSURE: 1642500 438.879 250.621 -8.83578 69.6522 318.126 -138.595 8.73531 -176.512 -1588.3 PRESSAVG: 1642500 640.971 96.4907 -12.2396 96.4907 371.574 -49.4893 -33.1165 -56.3109 -1047.79 GPRESSAVG: 1642500 647.77 103.071 -6.86838 96.1352 367.518 -37.4047 -39.5619 -54.2494 -1045.41 ENERGY: 1642500 6440.0263 12273.9087 5070.0102 259.8662 -113166.5238 953.2720 0.7592 0.0000 35357.7597 -52810.9216 309.7827 -88168.6813 -52621.8748 310.4595 -12378.7270 -277.0997 456275.4160 -11.7479 -10.0420 SMD 1642600 -20.3666 -7.12062 -11.4287 0 -0 26.4504 PRESSURE: 1642600 -11515.6 559.948 -266.332 559.948 -12143.8 -495.292 -293.365 -487.522 -12741 GPRESSURE: 1642600 572.204 399.553 248.802 447.398 164.889 -116.092 54.5031 -169.562 -969.273 PRESSAVG: 1642600 679.761 115.541 -16.4753 115.541 375.713 -176.353 -34.934 -173.565 -985.117 GPRESSAVG: 1642600 678.985 108.351 -10.5103 116.236 365.119 -176.416 -33.9817 -171.816 -988.01 ENERGY: 1642600 6418.3977 12331.8120 5043.2952 261.5277 -113395.8705 1224.2019 1.8885 0.0000 35230.7572 -52883.9903 308.6700 -88114.7475 -52694.7833 309.8570 -12133.4675 -77.3933 456061.7319 23.4524 18.6981 SMD 1642700 -19.7759 -6.74403 -10.5383 0 0 -35.4858 PRESSURE: 1642700 -11372.1 -353.301 -44.342 -353.301 -12043 -206.568 -68.529 -189.675 -12838.5 GPRESSURE: 1642700 919.852 -155.134 116.842 -322.59 403.501 -15.679 16.6047 -188.738 -647.058 PRESSAVG: 1642700 622.075 28.4459 58.4834 28.4459 294.52 -114.482 33.2093 -100.642 -946.509 GPRESSAVG: 1642700 627.151 27.3946 52.3468 23.7955 285.981 -122.413 37.5127 -107.067 -936.999 ENERGY: 1642700 6463.6923 12294.2283 5017.7956 258.1356 -113540.3294 1261.1543 2.6941 0.0000 35277.1620 -52965.4672 309.0766 -88242.6292 -52782.8727 309.3744 -12084.5403 225.4316 455763.7362 -9.9710 -7.9559 SMD 1642800 -19.6461 -5.98822 -11.0641 0 -0 0.978214 PRESSURE: 1642800 -11243.2 395.041 -77.4928 395.041 -12060.4 121.398 -105.468 138.991 -13144.7 GPRESSURE: 1642800 655.605 331.36 -53.3955 375.551 231.648 28.3208 -159.739 206.458 -934.788 PRESSAVG: 1642800 630.209 -103.94 1.95628 -103.94 325.563 -120.693 -25.6975 -104.385 -1023.79 GPRESSAVG: 1642800 620.674 -107.06 6.79485 -93.5726 340.626 -120.621 -31.9451 -109.548 -1024.8 ENERGY: 1642800 6448.7892 12321.9439 5011.7078 255.1931 -113701.4364 1310.8907 3.0349 0.0000 35339.5250 -53010.3518 309.6229 -88349.8768 -52816.9249 309.2298 -12149.4336 -15.8451 456330.3977 -22.6727 -21.1683 SMD 1642900 -19.1818 -6.21307 -10.7548 0 0 -20.5785 PRESSURE: 1642900 -11855.4 75.5097 -405.034 75.5097 -12139 84.1758 -419.789 89.4668 -13384.6 GPRESSURE: 1642900 417.956 192.678 -113.275 -161.841 123.564 96.8964 -28.4333 82.1905 -944.016 PRESSAVG: 1642900 582.017 -28.176 -71.8386 -28.176 361.874 -67.7511 -92.2161 -55.4572 -934.533 GPRESSAVG: 1642900 590.182 -19.383 -70.7107 -31.6289 360.765 -65.591 -82.9277 -43.5935 -940.29 ENERGY: 1642900 6475.1681 12282.5017 5053.5089 267.7971 -113472.9609 1034.8364 1.3075 0.0000 35290.8243 -53067.0170 309.1963 -88357.8413 -52879.6472 309.6856 -12459.6722 -134.1653 456079.6515 3.1194 3.5524 SMD 1643000 -19.3708 -6.32155 -10.7893 0 0 -18.254 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1643000 -11188.8 -33.321 -320.708 -33.321 -11524 -38.9443 -343.809 -27.2338 -13063.9 GPRESSURE: 1643000 657.926 -2.75825 -118.822 -15.1338 613.618 -48.9918 -137.778 -93.8483 -969.91 PRESSAVG: 1643000 575.667 -9.49499 -20.592 -9.49499 271.819 -119.44 -41.105 -107.374 -942.225 GPRESSAVG: 1643000 582.465 -22.2793 -24.324 -4.88352 268.628 -114.235 -49.3122 -107.188 -940.466 TIMING: 1643000 CPU: 38226.4, 0.0234788/step Wall: 38226.4, 0.0234788/step, 28.4159 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1643000 6524.5684 12218.3901 5025.4764 250.6940 -113478.3456 1309.2505 2.0166 0.0000 35052.7636 -53095.1861 307.1105 -88147.9496 -52914.1787 308.3401 -11925.5576 100.5448 455642.6712 -31.5798 -29.7906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1643000 WRITING COORDINATES TO DCD FILE AT STEP 1643000 WRITING COORDINATES TO RESTART FILE AT STEP 1643000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1643000 FINISHED WRITING RESTART VELOCITIES SMD 1643100 -20.0295 -6.50793 -11.0984 0 -0 3.15326 PRESSURE: 1643100 -11610.3 32.5796 -100.353 32.5796 -11229.5 -140.268 -122.446 -129.047 -12356.1 GPRESSURE: 1643100 649.475 158.357 -75.4111 112.77 911.475 -199.924 -15.7029 -148.255 -656.764 PRESSAVG: 1643100 585.351 -93.4946 -19.8105 -93.4946 339.815 -86.2954 -39.0135 -74.1519 -918.192 GPRESSAVG: 1643100 585.634 -84.0358 -19.7677 -92.0155 340.997 -86.3421 -36.5331 -80.5806 -917.069 ENERGY: 1643100 6337.6599 12186.3298 5082.9269 250.6806 -113327.0031 1117.8545 1.3562 0.0000 35295.4119 -53054.7832 309.2364 -88350.1951 -52860.8576 308.1774 -11731.9696 301.3951 455997.8731 2.3245 3.1874 SMD 1643200 -20.3905 -6.72987 -11.213 0 -0 11.0501 PRESSURE: 1643200 -11854.6 -167.21 380.666 -167.21 -12634.4 -133.863 360.368 -121.305 -13318.8 GPRESSURE: 1643200 704.636 -28.7443 309.61 126.149 -235.797 18.9606 95.8651 -76.2616 -1194.8 PRESSAVG: 1643200 526.908 57.0948 87.619 57.0948 437.671 -27.867 66.4125 -16.4283 -891.907 GPRESSAVG: 1643200 526.419 51.9075 80.6898 56.4324 438.255 -28.7746 64.0682 -8.33495 -894.844 ENERGY: 1643200 6511.4318 12211.7459 5053.0191 248.3305 -113498.1339 1134.6794 1.6423 0.0000 35300.1191 -53037.1656 309.2777 -88337.2847 -52848.0467 308.9578 -12602.5961 -241.9873 455541.0748 24.2241 23.2766 SMD 1643300 -20.6131 -6.72276 -11.0473 0 0 -0.535926 PRESSURE: 1643300 -12157.9 -217.205 57.2278 -217.205 -11708.1 -125.6 46.9868 -123.584 -13100.6 GPRESSURE: 1643300 491.433 85.5536 76.4749 -148.888 417.171 -181.049 -116.409 -51.0332 -876.612 PRESSAVG: 1643300 453.656 39.9389 59.5297 39.9389 469.229 -5.55028 43.2254 -0.557935 -924.572 GPRESSAVG: 1643300 454.933 38.8089 72.4031 31.3549 463.2 -8.62324 37.0599 -6.13751 -925.41 ENERGY: 1643300 6496.9442 12302.3390 4978.3866 237.0621 -113474.7025 1215.8480 0.7120 0.0000 35226.2502 -53017.1604 308.6305 -88243.4106 -52834.2900 310.0229 -12322.1707 10.6639 456716.0397 -0.5621 -2.4256 SMD 1643400 -20.4106 -7.10669 -11.0675 0 -0 0.800095 PRESSURE: 1643400 -12178.4 -48.9737 -178.492 -48.9737 -11745.3 161.634 -180.367 166.5 -13318.8 GPRESSURE: 1643400 147.184 -7.025 -78.1555 5.24211 339.366 128.985 -199.545 61.1703 -1103.51 PRESSAVG: 1643400 510.46 17.9014 24.711 17.9014 449.267 -2.72373 16.6747 1.02974 -955.675 GPRESSAVG: 1643400 506.448 14.8618 25.3694 14.5952 447.419 0.657609 25.2575 -6.35339 -955.735 ENERGY: 1643400 6416.9674 12327.2545 5024.0840 250.4759 -113486.0511 1100.1321 1.5664 0.0000 35265.5511 -53100.0197 308.9748 -88365.5708 -52905.6301 309.4377 -12414.1734 -205.6547 457312.4033 1.3508 -0.6226 SMD 1643500 -19.9809 -6.9378 -11.2213 0 -0 11.4126 PRESSURE: 1643500 -11816.7 -41.7246 65.7179 -41.7246 -11135.1 209.306 54.3351 219.814 -13414.9 GPRESSURE: 1643500 692.082 -121.319 -33.7046 -118.422 904.426 166.519 -2.36522 107.648 -1105.49 PRESSAVG: 1643500 532.178 -24.5408 -72.9176 -24.5408 514.02 54.84 -79.8565 62.9745 -1070.42 GPRESSAVG: 1643500 528.698 -21.4982 -72.2652 -26.2588 520.991 56.8015 -90.2512 58.0339 -1064.65 ENERGY: 1643500 6477.4024 12245.0241 5090.0738 279.4419 -113628.6161 1455.4155 4.0332 0.0000 34958.5388 -53118.6866 306.2850 -88077.2253 -52933.1361 309.1110 -12122.2270 163.6737 455829.0846 -8.0726 -4.9870 SMD 1643600 -19.6273 -6.76071 -11.2689 0 -0 14.6561 PRESSURE: 1643600 -11591.5 61.2039 -1.68166 61.2039 -11753.6 -53.4334 -3.76295 -32.801 -13351.1 GPRESSURE: 1643600 631.249 62.9018 -148.766 52.958 415.593 -101.162 -127.497 49.1503 -1354.53 PRESSAVG: 1643600 574.976 24.3711 -14.0075 24.3711 546.496 -17.9062 -20.5539 -1.90582 -1149.86 GPRESSAVG: 1643600 571.568 25.6536 -27.8378 20.8571 546.571 -18.498 -12.1305 3.15452 -1150.13 ENERGY: 1643600 6449.5726 12282.2954 4962.8094 249.6488 -113488.0893 1152.2046 2.9808 0.0000 35232.2844 -53156.2932 308.6834 -88388.5776 -52969.6211 308.4169 -12232.0590 -102.5636 457197.7993 -9.4640 -10.6645 SMD 1643700 -19.5991 -6.65941 -10.6964 0 0 -25.1932 PRESSURE: 1643700 -11342.5 -190.176 176.653 -190.176 -11895.4 32.5011 170.083 48.2944 -12905.8 GPRESSURE: 1643700 910.556 -164.756 -10.3517 -148.318 635.85 -101.528 -38.1381 42.9495 -999.99 PRESSAVG: 1643700 642.105 -22.9602 131.813 -22.9602 430.05 -4.34303 129.101 13.1929 -1137.41 GPRESSAVG: 1643700 650.551 -19.0918 146.447 -14.9283 435.554 -16.0544 134.331 28.1308 -1145.23 ENERGY: 1643700 6492.6868 12172.1067 5052.5327 247.7888 -113845.3995 1437.0112 1.7501 0.0000 35384.7925 -53056.7306 310.0195 -88441.5232 -52876.3042 309.2924 -12047.8846 182.1385 456075.8402 -21.7530 -19.7092 SMD 1643800 -19.9106 -6.62461 -10.8739 0 0 -12.9274 PRESSURE: 1643800 -11173.9 372.419 196.468 372.419 -12051.2 406.36 194.873 410.692 -13153.2 GPRESSURE: 1643800 819.043 87.0843 72.6335 -98.6406 414.059 289.103 86.3203 216.309 -1289.99 PRESSAVG: 1643800 640.414 -6.96668 102.818 -6.96668 499.472 112.101 96.9549 120.71 -1168 GPRESSAVG: 1643800 638.034 -6.41014 95.7574 -10.7774 501.268 107.998 90.1977 110.388 -1170.98 ENERGY: 1643800 6373.1727 12278.0776 5057.7163 261.6793 -113727.8464 1343.0690 1.9741 0.0000 35223.4985 -53188.6589 308.6064 -88412.1574 -52997.9780 309.4422 -12126.0939 -18.9627 455549.7089 -9.3700 -10.5581 SMD 1643900 -19.9564 -6.91241 -10.8777 0 0 -12.7328 PRESSURE: 1643900 -11895 23.5596 148.16 23.5596 -11755.9 129.377 158.674 136.246 -13164.5 GPRESSURE: 1643900 459.046 -29.7043 -92.0304 -194.954 425.467 171.537 -94.4795 101.075 -1214.95 PRESSAVG: 1643900 647.888 -90.1024 56.2175 -90.1024 437.796 22.2033 58.0601 28.9289 -1107.77 GPRESSAVG: 1643900 654.984 -93.3318 57.3495 -90.3973 427.361 35.9715 54.5311 25.0454 -1107.22 ENERGY: 1643900 6446.4960 12164.6189 4999.1154 249.7174 -113672.7929 1330.4224 2.0023 0.0000 35282.7581 -53197.6623 309.1256 -88480.4205 -53011.7594 309.2245 -12271.7992 -110.1453 456652.8575 -7.3612 -8.2930 SMD 1644000 -20.0779 -7.05797 -11.2382 0 -0 12.2447 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1644000 -12346.1 -373.268 413.684 -373.268 -11923.7 172.576 420.628 185.329 -13333.6 GPRESSURE: 1644000 176.288 -328.719 330.339 -214.033 170.924 -36.2959 313.163 86.3831 -1160.49 PRESSAVG: 1644000 642.578 -3.08758 82.1847 -3.08758 458.596 20.6075 91.7084 28.6504 -1027.92 GPRESSAVG: 1644000 638.22 2.4655 77.2695 8.36498 458.076 14.5206 92.8954 32.2152 -1023.78 TIMING: 1644000 CPU: 38249.7, 0.0233311/step Wall: 38249.7, 0.0233311/step, 28.2306 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1644000 6480.4359 12088.2268 5018.0822 239.7550 -113511.3814 1095.5116 2.2258 0.0000 35395.2695 -53191.8746 310.1113 -88587.1441 -53001.6645 309.3271 -12534.4611 -271.0912 456410.0671 24.4178 24.1721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1644000 WRITING COORDINATES TO DCD FILE AT STEP 1644000 WRITING COORDINATES TO RESTART FILE AT STEP 1644000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1644000 FINISHED WRITING RESTART VELOCITIES SMD 1644100 -20.4439 -7.18541 -10.8019 0 0 -18.1437 PRESSURE: 1644100 -11418.4 49.2893 18.9336 49.2893 -11290 57.7878 27.6831 75.0348 -13147.1 GPRESSURE: 1644100 979.724 84.5716 -4.30489 -66.736 682.063 -63.2096 -47.0308 63.5133 -706.809 PRESSAVG: 1644100 625.109 -62.7626 -28.6132 -62.7626 287.261 120.456 -23.4943 137.294 -984.611 GPRESSAVG: 1644100 625.127 -61.9923 -18.1936 -59.9352 286.161 120.386 -12.1149 130.945 -987.519 ENERGY: 1644100 6483.1033 12161.0986 5005.9731 233.6013 -113897.8019 1576.6543 2.4874 0.0000 35307.3084 -53127.5756 309.3407 -88434.8839 -52933.3944 308.7882 -11951.8433 318.3263 457033.0359 -24.0805 -25.4102 SMD 1644200 -20.9125 -7.02113 -10.2704 0 0 -55.1371 PRESSURE: 1644200 -11382.3 -132.461 17.7944 -132.461 -11033.1 -105.216 16.3568 -86.8571 -13177.4 GPRESSURE: 1644200 778.262 -2.9357 11.6049 4.43787 689.539 0.863283 90.5062 -101.989 -1089.45 PRESSAVG: 1644200 629.685 -82.0913 -87.5119 -82.0913 453.611 -71.1527 -82.9826 -54.6323 -1104.97 GPRESSAVG: 1644200 621.127 -78.8369 -92.4062 -85.0906 457.065 -71.2679 -81.2195 -40.7488 -1096.45 ENERGY: 1644200 6361.9682 12160.3229 5052.1332 264.7274 -113775.8307 1590.2671 3.0550 0.0000 35227.0328 -53116.3241 308.6374 -88343.3569 -52925.8018 309.3689 -11864.2901 126.1166 458199.1272 -7.2234 -6.0871 LDB: ============= START OF LOAD BALANCING ============== 38298.8 LDB: ============== END OF LOAD BALANCING =============== 38298.8 SMD 1644300 -21.3196 -7.09514 -10.6948 0 0 -25.7199 PRESSURE: 1644300 -11825 -232.153 201.755 -232.153 -11746.1 -201.82 211.53 -191.222 -13357 GPRESSURE: 1644300 397.031 -182.844 288.282 11.9817 349.652 -37.436 336.167 -103.246 -1244.08 PRESSAVG: 1644300 617.384 -7.39893 34.5909 -7.39893 456.963 -7.09138 35.6709 5.40754 -1073.99 GPRESSAVG: 1644300 625.834 -9.98557 43.791 -16.4843 454.8 -13.8123 24.2099 -4.04268 -1071.92 ENERGY: 1644300 6528.6245 12192.0218 5053.5263 236.3058 -113406.5764 1107.9872 1.4648 0.0000 35164.5319 -53122.1142 308.0898 -88286.6460 -52936.1508 309.2450 -12309.3812 -165.7997 459036.6268 0.1191 2.9050 LDB: ============= START OF LOAD BALANCING ============== 38301.2 LDB: TIME 38301.2 LOAD: AVG 1.53592 MAX 1.59441 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2549 LDB: TIME 38301.2 LOAD: AVG 1.53592 MAX 1.59441 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2549 LDB: ============== END OF LOAD BALANCING =============== 38301.2 SMD 1644400 -21.237 -7.23946 -11.0765 0 -0 0.730269 PRESSURE: 1644400 -11016.3 99.5433 -25.1568 99.5433 -11706.2 -289.857 -25.9494 -288.49 -13207.3 GPRESSURE: 1644400 867.292 264.01 34.4305 211.054 478.676 5.56177 -40.3629 -234.808 -1261.98 PRESSAVG: 1644400 663.351 -45.7437 88.8837 -45.7437 347.553 -123.173 92.0614 -118.881 -1006.17 GPRESSAVG: 1644400 654.699 -43.7233 79.5579 -38.1283 360.664 -113.686 81.8969 -114.699 -1007.85 ENERGY: 1644400 6493.3538 12158.7365 5023.5858 247.3921 -113286.9360 1104.4780 0.9974 0.0000 35171.4785 -53086.9138 308.1506 -88258.3923 -52897.7021 308.5710 -11976.6168 27.9956 457706.5664 1.5762 2.5032 SMD 1644500 -20.9178 -7.44246 -11.3768 0 -0 21.5222 PRESSURE: 1644500 -11283.2 19.4828 -240.452 19.4828 -11681.2 -46.2329 -241.493 -28.6658 -12877.2 GPRESSURE: 1644500 804.046 123.124 -161.304 71.0704 638.768 -111.944 -59.7052 -114.203 -797.896 PRESSAVG: 1644500 657.261 54.972 56.4953 54.972 311.195 -76.9276 55.4761 -68.7271 -1055.77 GPRESSAVG: 1644500 660.918 53.3742 44.7781 39.5686 299.415 -77.2084 67.5574 -83.277 -1065.81 ENERGY: 1644500 6477.6171 12317.4598 5060.8687 257.0619 -113756.7943 1428.3768 2.5612 0.0000 35114.0699 -53098.7790 307.6476 -88212.8489 -52913.6452 308.7092 -11947.1981 214.9726 456083.3865 -29.1044 -35.1573 SMD 1644600 -21.1064 -6.97938 -11.5553 0 -0 33.8537 PRESSURE: 1644600 -11582.6 460.838 30.0494 460.838 -12243.6 -349.656 25.5254 -327.576 -12914.1 GPRESSURE: 1644600 578.814 167.795 -140.198 111.976 61.3511 -261.906 79.7407 -172.366 -905.116 PRESSAVG: 1644600 570.315 113.858 -42.2949 113.858 475.534 -34.6663 -45.1691 -17.7825 -1054.09 GPRESSAVG: 1644600 576.577 95.8474 -29.4954 127.839 471.622 -43.7183 -53.055 -4.8615 -1054.66 ENERGY: 1644600 6467.5312 12402.4035 5042.2868 232.8710 -113566.6474 1218.8028 2.8583 0.0000 35132.4762 -53067.4177 307.8089 -88199.8939 -52879.8367 308.8878 -12246.7545 -88.3170 456543.1986 -2.7481 -2.1532 SMD 1644700 -21.1352 -7.93449 -10.8619 0 0 -14.3874 PRESSURE: 1644700 -11353.8 201.277 221.192 201.277 -12509.6 -139.918 215.452 -127.885 -12919.7 GPRESSURE: 1644700 684.337 88.0532 -87.3831 138.283 -194.753 -203.433 114.874 -304.031 -960.089 PRESSAVG: 1644700 630.049 132.55 20.3525 132.55 385.844 -158.014 16.0347 -142.721 -1072.72 GPRESSAVG: 1644700 622.805 143.262 16.0723 127.15 395.468 -157.092 20.88 -146.509 -1065.03 ENERGY: 1644700 6459.2000 12215.6287 5042.7781 238.2157 -113467.6217 1349.5041 1.1240 0.0000 35091.9653 -53069.2058 307.4540 -88161.1710 -52893.7064 308.0864 -12261.0431 -156.8350 456947.2493 -18.9409 -15.5864 SMD 1644800 -21.1 -7.60134 -10.2436 0 0 -57.418 PRESSURE: 1644800 -11253 369.134 346.728 369.134 -12157 -28.2462 339.426 -22.2883 -12954.9 GPRESSURE: 1644800 836.478 150.06 283.259 205.822 116.164 80.7767 246.634 -83.3584 -567.258 PRESSAVG: 1644800 642.302 175.562 126.415 175.562 280.47 44.5087 121.523 55.0201 -954.533 GPRESSAVG: 1644800 639.651 173.247 133.824 173.317 277.785 52.8342 118.183 50.4864 -958.198 ENERGY: 1644800 6443.0872 12239.8969 5060.7313 254.1206 -113455.3703 1214.1572 0.8444 0.0000 35113.1670 -53129.3657 307.6397 -88242.5327 -52944.3687 308.0240 -12121.6365 128.4616 457108.4334 -10.5869 -13.5872 SMD 1644900 -20.9758 -7.78028 -10.5503 0 0 -36.1789 PRESSURE: 1644900 -11321.1 271.583 -303.283 271.583 -12355.5 -21.3569 -312.951 -7.35733 -13387.5 GPRESSURE: 1644900 855.589 205.646 16.3323 154.573 151.335 -103.295 -22.6079 -10.9663 -1052.33 PRESSAVG: 1644900 695.601 113.438 128.038 113.438 328.881 -9.61985 121.31 1.66924 -1117.1 GPRESSAVG: 1644900 701.57 112.792 135.922 121.16 323.794 -16.7583 124.248 5.38779 -1113.26 ENERGY: 1644900 6472.6318 12097.1946 5029.3770 248.4462 -113432.3921 1324.7645 1.1884 0.0000 35225.6350 -53033.1545 308.6251 -88258.7894 -52845.6724 307.9998 -12354.7213 -15.1356 456405.6157 -30.8734 -29.3003 SMD 1645000 -20.7797 -7.6239 -11.1588 0 -0 6.0288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1645000 -11442.5 229.83 -15.2496 229.83 -12081 88.3243 -17.7745 107.208 -13523.9 GPRESSURE: 1645000 497.911 225.128 -10.2618 125.369 133.446 123.611 78.5306 19.0982 -1324.21 PRESSAVG: 1645000 695.328 183.082 37.7053 183.082 345.326 -18.5118 29.0751 -2.85317 -988.554 GPRESSAVG: 1645000 693.948 195.781 23.574 175.212 347.947 -16.1927 34.5929 -3.23089 -997.113 TIMING: 1645000 CPU: 38273.2, 0.0235157/step Wall: 38273.2, 0.0235157/step, 28.4474 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1645000 6444.7151 12173.8883 5007.1499 268.5550 -113289.3111 1200.0807 2.3557 0.0000 35180.3881 -53012.1783 308.2287 -88192.5664 -52824.0897 308.9261 -12349.1296 -230.9500 457475.7699 17.3670 14.9270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1645000 WRITING COORDINATES TO DCD FILE AT STEP 1645000 WRITING COORDINATES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART VELOCITIES SMD 1645100 -20.8476 -7.16575 -11.3402 0 -0 18.5669 PRESSURE: 1645100 -11723.8 485.176 -144.536 485.176 -11490.2 -288.354 -137.047 -275.881 -13281.8 GPRESSURE: 1645100 519.671 284.916 58.0115 467.679 573.862 -253.848 116.742 -49.5141 -1192.86 PRESSAVG: 1645100 617.361 108.228 -12.5161 108.228 397.917 6.76484 -8.3011 21.7161 -993.662 GPRESSAVG: 1645100 615.495 107.314 -9.96599 117.035 396.763 1.89809 -16.794 30.1905 -990.644 ENERGY: 1645100 6385.0389 12111.1350 5078.3506 250.9575 -113614.9186 1347.3224 1.9270 0.0000 35356.6552 -53083.5319 309.7730 -88440.1871 -52897.8694 308.6203 -12165.3126 -33.1075 456568.1726 7.2054 7.2045 SMD 1645200 -20.6856 -7.37357 -11.0206 0 0 -3.71364 PRESSURE: 1645200 -11722.6 119.538 319.389 119.538 -11306.5 17.6819 338.733 23.423 -12921.5 GPRESSURE: 1645200 905.372 115.898 325.97 142.294 583.537 47.4912 374.945 103.863 -1155.75 PRESSAVG: 1645200 624.961 243.122 10.9601 243.122 381.345 -87.8009 26.6612 -78.1963 -993.127 GPRESSAVG: 1645200 621.192 233.551 9.4684 246.454 377.962 -84.345 31.9217 -80.2183 -988.302 ENERGY: 1645200 6364.1823 12132.4796 5081.8194 242.3724 -113584.7415 1225.2007 3.2754 0.0000 35403.8619 -53131.5497 310.1866 -88535.4116 -52940.7572 309.1725 -11983.5412 111.0531 456532.8168 4.3932 3.6169 SMD 1645300 -20.7976 -7.43675 -10.6628 0 0 -28.6399 PRESSURE: 1645300 -12152 24.1429 -143.3 24.1429 -11910.5 -82.8364 -123.099 -79.126 -13502.6 GPRESSURE: 1645300 278.553 191.381 -66.678 171.208 131.741 -158.117 160.25 11.8041 -1485.98 PRESSAVG: 1645300 627.435 178.235 48.3482 178.235 427.569 -22.6355 67.9171 -19.3128 -1175.84 GPRESSAVG: 1645300 628.149 181.075 50.8198 180.639 435.84 -18.8662 58.6219 -27.1179 -1178.96 ENERGY: 1645300 6452.7766 12229.9554 5022.5006 247.2695 -113576.2364 1131.8944 1.6041 0.0000 35334.9159 -53155.3200 309.5826 -88490.2358 -52969.9648 309.0402 -12521.6986 -358.5604 456348.5570 -40.2774 -38.3236 SMD 1645400 -21.1378 -7.04028 -10.322 0 0 -52.3887 PRESSURE: 1645400 -11497.8 4.80281 -103.259 4.80281 -11779.3 -167.827 -85.0189 -158.556 -13359.9 GPRESSURE: 1645400 689.477 71.2258 -281.772 203.982 514.039 -179.371 -92.5214 -81.9997 -1162.82 PRESSAVG: 1645400 666.811 65.6143 -6.51607 65.6143 515.526 -36.0454 9.63384 -29.5478 -1077.72 GPRESSAVG: 1645400 668.444 52.7261 -11.8427 69.6206 512.384 -31.5724 1.57462 -25.2921 -1072.15 ENERGY: 1645400 6484.7363 12323.4975 5058.4099 246.4757 -113467.3225 1175.1498 0.9441 0.0000 35033.7102 -53144.3989 306.9436 -88178.1091 -52963.8400 309.0515 -12212.3357 13.5655 455974.9127 34.8737 36.2261 SMD 1645500 -21.6577 -7.16318 -10.3325 0 0 -51.7262 PRESSURE: 1645500 -11660.9 70.962 69.1451 70.962 -11833.3 -115.317 76.7843 -99.0337 -13755 GPRESSURE: 1645500 551.066 117.73 -53.4776 282.105 361.011 -164.472 28.1158 -121.572 -1436.36 PRESSAVG: 1645500 715.685 90.2433 -65.7084 90.2433 394.34 -111.564 -52.6569 -100.948 -1102.11 GPRESSAVG: 1645500 717.484 96.1204 -55.2848 85.634 393.291 -111.083 -46.2458 -95.4291 -1104.28 ENERGY: 1645500 6419.1081 12309.1390 5127.2025 253.2993 -113394.6144 1029.0677 1.3208 0.0000 35226.1044 -53029.3726 308.6292 -88255.4770 -52842.6309 309.0671 -12416.3723 -174.7598 455353.0117 2.6384 2.1645 SMD 1645600 -21.7395 -7.10575 -10.3219 0 0 -52.5361 PRESSURE: 1645600 -11751.1 194.459 245.728 194.459 -12083.8 -368.632 246.422 -348.426 -13249.5 GPRESSURE: 1645600 556.153 245.997 61.3467 157.453 127.708 -204.469 96.0681 -36.6657 -1063.99 PRESSAVG: 1645600 731.557 20.9868 -34.7124 20.9868 469.565 16.7037 -30.4414 38.0457 -1270.59 GPRESSAVG: 1645600 727.78 24.2894 -44.8868 16.5991 468.781 15.8089 -19.848 35.3185 -1268.74 ENERGY: 1645600 6393.8310 12252.9062 5038.1355 247.2496 -113486.6455 1157.1443 1.9577 0.0000 35384.5124 -53010.9087 310.0171 -88395.4211 -52822.0888 309.0515 -12361.4549 -126.7095 456394.8223 -23.1556 -24.0591 SMD 1645700 -21.8329 -6.54295 -10.5124 0 0 -39.3667 PRESSURE: 1645700 -11333.9 338.267 -67.5315 338.267 -11879.1 -584.101 -62.8636 -567.748 -13209.6 GPRESSURE: 1645700 799.427 248.625 -329.781 205.175 228.763 -309.279 -71.8751 -186.7 -1317.32 PRESSAVG: 1645700 584.814 87.2668 41.7316 87.2668 417.509 -89.5634 43.3755 -69.6807 -1084.68 GPRESSAVG: 1645700 582.953 89.43 37.1097 94.6051 419.051 -91.4929 44.7529 -74.6908 -1088.47 ENERGY: 1645700 6427.5979 12222.9387 5061.0191 253.7906 -113301.0863 1255.6808 2.6817 0.0000 35105.4420 -52971.9355 307.5720 -88077.3775 -52788.0663 309.0993 -12140.8460 -96.3774 456869.4112 -27.4528 -28.8228 SMD 1645800 -21.9218 -6.62517 -10.7982 0 0 -19.5791 PRESSURE: 1645800 -11315 209.461 379.032 209.461 -10786.6 -141.362 381.158 -137.057 -13233.4 GPRESSURE: 1645800 715.948 62.4944 249.775 323.753 860.502 44.092 166.338 101.174 -1196.66 PRESSAVG: 1645800 635.539 81.1211 100.935 81.1211 516.81 18.7862 101.999 29.0174 -1118.85 GPRESSAVG: 1645800 640.962 87.9252 117.241 64.0104 509.687 20.991 93.1109 35.3015 -1118.28 ENERGY: 1645800 6441.9426 12183.2109 5040.4921 256.6040 -113525.2000 1309.2102 2.0542 0.0000 35396.5656 -52895.1203 310.1227 -88291.6859 -52714.7313 309.0172 -11778.3186 126.5971 456584.2942 11.1653 10.7883 SMD 1645900 -22.0715 -6.84929 -10.8711 0 0 -14.5826 PRESSURE: 1645900 -11604.5 355.787 301.319 355.787 -11417.1 283.473 302.786 288.067 -13628.5 GPRESSURE: 1645900 606.501 242.69 149.86 287.685 618.084 267.712 279.268 121.446 -1509.43 PRESSAVG: 1645900 646.11 77.561 40.2486 77.561 551.813 11.7114 42.8906 14.2762 -1254.65 GPRESSAVG: 1645900 642.916 65.5093 28.1011 92.0255 555.389 7.92536 48.7031 12.6409 -1252.09 ENERGY: 1645900 6420.9769 12227.5797 5063.2478 276.0249 -113269.6632 1135.3813 1.9696 0.0000 35221.9527 -52922.5304 308.5928 -88144.4831 -52742.6301 308.9137 -12216.7040 -94.9470 457529.6948 -18.9091 -17.9274 SMD 1646000 -21.8498 -6.78622 -10.6245 0 0 -31.7864 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1646000 -11339.7 173.539 218.192 173.539 -11856.6 -44.9419 227.383 -32.7087 -13427.1 GPRESSURE: 1646000 839.016 315.077 114.808 139.152 164.225 -55.7047 74.3705 17.07 -1208.81 PRESSAVG: 1646000 652.581 107.536 156.598 107.536 437.097 33.3341 160.141 43.1908 -1108.64 GPRESSAVG: 1646000 649.91 106.194 159.059 98.6278 448.081 22.0962 161.284 41.3621 -1111.14 TIMING: 1646000 CPU: 38296.6, 0.0233672/step Wall: 38296.6, 0.0233672/step, 28.2614 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1646000 6469.9902 12248.3902 5070.1108 229.7968 -113261.6558 1247.4163 1.5831 0.0000 35072.5582 -52921.8103 307.2839 -87994.3684 -52739.5324 309.3866 -12207.7979 -68.5233 457515.5653 -6.3198 -4.3825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1646000 WRITING COORDINATES TO DCD FILE AT STEP 1646000 WRITING COORDINATES TO RESTART FILE AT STEP 1646000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1646000 FINISHED WRITING RESTART VELOCITIES SMD 1646100 -21.6116 -7.26354 -10.52 0 0 -39.1201 PRESSURE: 1646100 -11238.5 -58.7982 -286.441 -58.7982 -11000.8 -81.5068 -282.34 -71.0657 -13456.8 GPRESSURE: 1646100 1106.63 -19.1406 -165.889 0.446817 946.72 24.2819 -169.674 77.5379 -1111.81 PRESSAVG: 1646100 724.728 71.0902 -19.6369 71.0902 377.821 18.8334 -15.4439 28.8909 -1149.24 GPRESSAVG: 1646100 733.435 80.6833 -27.3479 72.0768 372.799 32.1957 -16.7222 28.5318 -1155.22 ENERGY: 1646100 6375.0754 12201.6194 5004.5140 255.5901 -113262.1822 1086.9704 0.8138 0.0000 35289.2329 -53048.3662 309.1823 -88337.5992 -52859.4713 309.3141 -11898.6954 313.8461 457598.0755 -15.5624 -16.3292 SMD 1646200 -21.4056 -7.57223 -10.1043 0 0 -68.069 PRESSURE: 1646200 -12026.9 24.4489 -130.422 24.4489 -11524.2 355.842 -130.637 359.338 -13730.4 GPRESSURE: 1646200 542.217 54.3147 -27.4789 97.2588 429.224 -7.29029 -65.9309 272.943 -1505.57 PRESSAVG: 1646200 650.097 47.2557 -31.6337 47.2557 465.688 114.184 -31.9156 119.707 -1098.31 GPRESSAVG: 1646200 645.695 33.5364 -28.0849 37.273 462.454 113.22 -21.5373 112.231 -1089.78 ENERGY: 1646200 6402.8286 12161.8327 5066.2922 254.0855 -113410.7996 1185.4241 1.0072 0.0000 35249.3860 -53089.9433 308.8332 -88339.3293 -52900.6419 308.6231 -12427.1395 -178.0422 457535.6465 5.8257 6.1236 SMD 1646300 -21.2176 -7.83966 -10.0913 0 0 -69.0439 PRESSURE: 1646300 -12146.3 -53.4518 -341.374 -53.4518 -11998.6 432.542 -322.013 435.956 -13317 GPRESSURE: 1646300 357.039 -98.1606 -177.846 -81.7924 204.873 165.494 -69.4855 127.439 -1177.04 PRESSAVG: 1646300 695.424 17.8509 5.62625 17.8509 433.467 61.5406 17.1287 68.6336 -1121.76 GPRESSAVG: 1646300 698.315 23.1687 8.07777 24.4856 434.518 63.8081 9.51674 74.1202 -1128.91 ENERGY: 1646300 6368.7425 12237.9997 5044.9159 247.0928 -113734.8480 1349.4965 1.9208 0.0000 35431.2136 -53053.4661 310.4263 -88484.6797 -52865.2922 308.9948 -12487.3325 -205.0437 456212.4302 2.3779 1.3063 SMD 1646400 -21.4368 -7.48483 -10.3547 0 0 -50.8131 PRESSURE: 1646400 -11464.7 259.044 -321.602 259.044 -12291 666.637 -301.493 657.993 -13255.8 GPRESSURE: 1646400 548.194 -108.629 -131.323 -97.5915 -7.23636 266.911 -196.92 279.364 -1349.36 PRESSAVG: 1646400 724.946 50.1972 -82.989 50.1972 493.004 88.5073 -61.9854 84.1276 -1179.59 GPRESSAVG: 1646400 717.61 44.3903 -77.0892 57.5598 491.156 80.6533 -57.212 94.2016 -1176.13 ENERGY: 1646400 6278.1767 12345.6045 5016.1790 250.6868 -113502.6574 1258.5643 2.1259 0.0000 35233.4688 -53117.8514 308.6937 -88351.3202 -52926.6393 309.2888 -12337.1645 -269.4676 457424.0126 12.7867 10.8802 SMD 1646500 -21.8976 -7.04768 -10.9301 0 0 -10.9016 PRESSURE: 1646500 -11132.9 305.429 -266.173 305.429 -11793 656.982 -257.593 651.53 -12576.9 GPRESSURE: 1646500 930.82 5.06638 -102.815 -12.2737 498.782 373.799 -20.6313 481.079 -712.493 PRESSAVG: 1646500 672.244 29.1748 16.2436 29.1748 418.775 112.694 28.5283 104.612 -1095.37 GPRESSAVG: 1646500 673 36.4692 23.629 29.4611 427.1 123.366 15.0265 89.4803 -1104.53 ENERGY: 1646500 6433.1492 12289.5125 5066.2865 246.5183 -113531.1473 1251.8313 1.5067 0.0000 35225.4769 -53016.8658 308.6237 -88242.3427 -52836.2772 309.6097 -11834.2567 239.0363 455992.3083 -1.4506 -1.4751 SMD 1646600 -22.1753 -6.80446 -11.2998 0 -0 14.7176 PRESSURE: 1646600 -11461.8 233.386 29.5612 233.386 -11792.3 205.354 39.7538 200.922 -13403.4 GPRESSURE: 1646600 233.891 62.6591 80.5442 115.291 318.287 -19.0873 -46.2294 151.81 -1386.68 PRESSAVG: 1646600 674.334 70.5768 32.3218 70.5768 513.691 84.3841 43.2663 77.0924 -1131.43 GPRESSAVG: 1646600 673.565 75.8376 17.8256 66.5064 507.027 74.2852 48.3064 82.0884 -1126.95 ENERGY: 1646600 6395.7709 12204.4175 5056.6534 246.3090 -113538.4393 1265.6803 0.5975 0.0000 35310.2522 -53058.7585 309.3665 -88369.0107 -52871.5189 309.8125 -12219.1386 -278.1682 456084.3910 18.8641 17.8813 SMD 1646700 -22.4918 -6.8518 -11.1662 0 -0 5.36436 PRESSURE: 1646700 -10590.2 188.298 102.469 188.298 -11392.1 -115.891 107.126 -113.668 -13125.8 GPRESSURE: 1646700 902.179 8.30484 -117.936 0.865753 794.035 57.5337 212.019 -0.313366 -919.812 PRESSAVG: 1646700 641.622 76.4469 -50.1577 76.4469 517.154 98.4446 -45.9267 96.6101 -1174.24 GPRESSAVG: 1646700 644.439 73.8406 -37.7093 74.326 516.562 100.998 -40.4014 91.7273 -1172.85 ENERGY: 1646700 6429.8199 12296.3512 5036.6565 264.9631 -113729.3356 1317.0764 0.5246 0.0000 35359.1023 -53024.8415 309.7945 -88383.9439 -52846.5391 310.0219 -11702.6884 258.8008 456383.0087 -5.1563 -3.9499 SMD 1646800 -22.519 -6.87647 -10.7656 0 0 -22.5422 PRESSURE: 1646800 -10682.3 215.888 198.304 215.888 -11445.5 32.6658 197.022 44.6104 -13223.6 GPRESSURE: 1646800 1142.58 -1.35924 173.499 207.461 823.429 -16.7212 109.452 -8.07704 -761.704 PRESSAVG: 1646800 744.597 111.394 -67.0996 111.394 542.461 115.292 -64.915 122.895 -1255.24 GPRESSAVG: 1646800 743.299 103.829 -67.0087 120.689 550.765 113.616 -64.1809 135.292 -1243.99 ENERGY: 1646800 6376.9853 12297.2471 5063.3993 251.9189 -113759.3488 1499.5023 1.5850 0.0000 35243.3725 -53025.3385 308.7805 -88268.7110 -52834.9110 309.4931 -11783.8128 401.4346 456324.3227 10.6059 16.6918 SMD 1646900 -21.8005 -6.8466 -11.097 0 -0 0.41991 PRESSURE: 1646900 -11358.4 75.9087 -313.883 75.9087 -12354.6 -160.834 -296.263 -144.528 -14067.1 GPRESSURE: 1646900 423.253 198.824 49.6957 93.7966 -367.16 -85.1452 -176.63 -7.26398 -1901.14 PRESSAVG: 1646900 843.24 170.897 -62.5974 170.897 444.919 103.92 -56.3066 121.862 -1275.63 GPRESSAVG: 1646900 838.933 183.194 -66.081 162.132 448.837 111.394 -58.4971 112.091 -1286.5 ENERGY: 1646900 6425.4132 12265.4430 5098.8202 243.3761 -113348.5542 1178.0812 2.3480 0.0000 35210.6692 -52924.4033 308.4940 -88135.0725 -52735.8083 309.1430 -12593.3649 -615.0149 457612.9702 4.1764 0.4233 SMD 1647000 -20.9923 -7.06125 -11.311 0 -0 15.2187 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1647000 -10656.4 17.6713 -56.425 17.6713 -11347.1 -71.6768 -53.9137 -63.5267 -13027.4 GPRESSURE: 1647000 1293.84 148.42 -38.7627 -91.0744 977.081 -149.44 -23.3105 -87.3599 -793.797 PRESSAVG: 1647000 667.494 30.0312 48.0329 30.0312 643.576 111.771 56.5853 123.968 -1275.9 GPRESSAVG: 1647000 684.198 22.7911 42.0939 45.992 634.028 99.5772 59.6871 135.072 -1269.21 TIMING: 1647000 CPU: 38319.9, 0.0233005/step Wall: 38319.9, 0.0233005/step, 28.1742 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1647000 6244.9950 12385.8566 5059.1670 243.2701 -113820.3972 1583.4361 0.5466 0.0000 35384.4783 -52918.6474 310.0168 -88303.1257 -52730.9926 309.3718 -11676.9977 492.3733 456457.5665 11.7239 16.3382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1647000 WRITING COORDINATES TO DCD FILE AT STEP 1647000 WRITING COORDINATES TO RESTART FILE AT STEP 1647000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1647000 FINISHED WRITING RESTART VELOCITIES SMD 1647100 -19.993 -7.31048 -11.1541 0 -0 4.24387 PRESSURE: 1647100 -11615.5 121.337 -133.91 121.337 -11718.5 294.538 -124.439 288.491 -13785.7 GPRESSURE: 1647100 575.307 343.073 126.847 296.027 783.791 372.253 32.6384 165.492 -1384.34 PRESSAVG: 1647100 723.347 71.8115 -24.2389 71.8115 471.411 44.0392 -17.708 44.8158 -1242.99 GPRESSAVG: 1647100 719.411 76.8355 -18.5215 52.1536 469.571 52.6068 -21.5697 36.5613 -1246.14 ENERGY: 1647100 6389.3562 12320.1948 5088.5486 264.7514 -113507.2921 1390.3727 0.7133 0.0000 35131.1150 -52922.2401 307.7970 -88053.3551 -52734.3550 309.6906 -12373.2488 -8.4135 456918.2641 -16.0782 -19.0542 SMD 1647200 -19.2269 -7.36314 -11.4107 0 -0 22.001 PRESSURE: 1647200 -11368.9 139.643 -226.518 139.643 -11921.2 219.161 -213.938 222.482 -13677.9 GPRESSURE: 1647200 616.463 206.938 -70.4229 343.625 407.57 146.714 -124.877 270.533 -1381.4 PRESSAVG: 1647200 773.519 73.3409 4.94697 73.3409 540.442 90.6493 16.2737 90.8216 -1294.81 GPRESSAVG: 1647200 758.92 81.8111 5.09992 79.8348 542.033 87.654 7.24319 93.7568 -1289.27 ENERGY: 1647200 6501.5125 12242.6038 4987.0245 233.7996 -113227.5569 1203.6850 0.8422 0.0000 35168.5021 -52889.5871 308.1245 -88058.0892 -52702.9061 309.2504 -12322.6940 -119.1214 457746.2475 6.3841 3.8955 SMD 1647300 -19.5204 -7.07013 -11.3942 0 -0 20.7897 PRESSURE: 1647300 -10958.5 -14.1925 -160.378 -14.1925 -10994.7 286.104 -151.925 290.025 -13224 GPRESSURE: 1647300 1001.76 100.623 -257.236 46.2342 949.246 104.795 -42.9883 277.986 -1152.17 PRESSAVG: 1647300 688.921 168.094 -95.286 168.094 538.459 84.1717 -85.1993 86.3705 -1207.16 GPRESSAVG: 1647300 699.637 155.75 -100.142 168.712 538.51 81.9207 -88.552 88.8898 -1213.22 ENERGY: 1647300 6359.9627 12280.0169 5050.3097 252.6971 -113528.9147 1479.7538 0.4773 0.0000 35240.2904 -52865.4069 308.7535 -88105.6972 -52681.5843 309.1665 -11725.7280 266.2783 457803.4876 6.7392 8.3108 SMD 1647400 -19.752 -6.90248 -11.3646 0 -0 18.6628 PRESSURE: 1647400 -11379.8 -368.979 -278.093 -368.979 -11456.8 40.9492 -266.361 49.3228 -13488.4 GPRESSURE: 1647400 900.789 -33.0252 -174.183 -227.746 545.217 -255.535 -250.688 -73.1847 -943.511 PRESSAVG: 1647400 679.031 143.962 -62.7347 143.962 560.887 -31.7495 -51.4279 -22.7797 -1275.9 GPRESSAVG: 1647400 685.996 142.465 -61.204 144.922 559.557 -33.0612 -40.6496 -27.8537 -1273.45 ENERGY: 1647400 6375.9076 12429.7157 5041.1049 251.3145 -113530.3385 1387.4341 0.7144 0.0000 35237.8179 -52806.3295 308.7318 -88044.1473 -52620.8140 309.4803 -12108.3514 167.4985 457802.8507 -11.9946 -9.2990 SMD 1647500 -19.8631 -7.0227 -11.0868 0 0 -0.710887 PRESSURE: 1647500 -11407.8 83.0023 -176.057 83.0023 -11817.7 176.804 -172.821 171.691 -13868 GPRESSURE: 1647500 582.689 250.901 -50.9539 299.069 341.604 112.894 -141.7 64.9602 -1730.59 PRESSAVG: 1647500 816.724 96.3581 -19.657 96.3581 472.904 82.5282 -14.4357 83.149 -1355.41 GPRESSAVG: 1647500 806.683 102.598 -14.8151 90.7875 473.463 85.3541 -18.7108 75.483 -1353.48 ENERGY: 1647500 6451.2292 12278.0867 5073.3238 251.7509 -113375.0512 1343.7698 0.8721 0.0000 35230.3620 -52745.6567 308.6665 -87976.0187 -52566.0824 309.5389 -12364.5016 -268.7664 458358.1593 -21.9268 -24.4460 SMD 1647600 -19.9621 -6.63207 -10.6942 0 0 -28.0554 PRESSURE: 1647600 -11684.1 83.3873 -299.654 83.3873 -11175.6 68.7169 -294.997 68.91 -13480.5 GPRESSURE: 1647600 468.282 257.526 27.3593 311.033 912.411 93.0157 -119.2 -106.437 -1447.41 PRESSAVG: 1647600 724.096 124.225 -133.236 124.225 583.145 25.0738 -129.487 21.7997 -1186.49 GPRESSAVG: 1647600 721.877 121.874 -134.426 128.225 589.056 22.396 -127.094 34.0031 -1187.71 ENERGY: 1647600 6440.2304 12313.4885 5014.9050 241.1724 -113360.7348 1249.7218 0.9896 0.0000 35295.7151 -52804.5120 309.2391 -88100.2271 -52620.7251 309.6286 -12113.4111 -22.2382 457859.5732 40.2485 41.0736 SMD 1647700 -19.8656 -6.53125 -10.6169 0 0 -33.4959 PRESSURE: 1647700 -11517.8 224.814 -13.0108 224.814 -10668.2 -111.437 -14.2219 -113.435 -13348.6 GPRESSURE: 1647700 827.666 314.841 -17.1226 251.026 1447.36 -88.2618 207.352 -181.867 -1162.06 PRESSAVG: 1647700 615.189 50.3 -4.15012 50.3 582.84 -18.8689 -0.626697 -19.0391 -1292.59 GPRESSAVG: 1647700 624.866 44.4606 -13.4125 55.5528 580.33 -12.6483 2.678 -28.5951 -1289.36 ENERGY: 1647700 6368.5814 12320.9744 5080.4268 246.6990 -113655.0733 1548.0942 0.6107 0.0000 35272.9074 -52816.7795 309.0393 -88089.6868 -52627.6440 310.0842 -11844.8362 370.9879 457179.6389 -31.5211 -28.0548 SMD 1647800 -19.9659 -6.86832 -10.4824 0 0 -42.9113 PRESSURE: 1647800 -11944.8 350.492 -82.3559 350.492 -11443.6 70.0046 -92.6509 69.4972 -13745.5 GPRESSURE: 1647800 356.239 307.136 29.6884 358.364 510.153 121.868 -9.65701 25.0169 -1658.21 PRESSAVG: 1647800 632.213 157.45 -82.3942 157.45 572.745 -96.1048 -87.4105 -100.325 -1205.61 GPRESSAVG: 1647800 627.646 157.855 -80.9565 148.928 576.835 -100.428 -87.686 -80.9045 -1211.34 ENERGY: 1647800 6428.7022 12263.1069 5046.3544 263.5499 -113190.1896 1159.1560 0.2911 0.0000 35215.1875 -52813.8415 308.5336 -88029.0291 -52625.9063 309.5728 -12377.9734 -263.9379 457005.7861 -0.2167 -2.2878 SMD 1647900 -20.1613 -6.72668 -11.2751 0 -0 12.0993 PRESSURE: 1647900 -11400.1 254.026 -312.733 254.026 -11919 -77.4061 -328.347 -72.0389 -14244.8 GPRESSURE: 1647900 590.795 357.686 -200.086 138.626 185.324 109.219 -161.969 -197.896 -1731.19 PRESSAVG: 1647900 839.644 164.801 -15.8223 164.801 462.502 -87.286 -28.9748 -87.2159 -1328.61 GPRESSAVG: 1647900 835.264 168.225 -13.6218 167.755 461.309 -78.3775 -23.246 -96.2822 -1327.76 ENERGY: 1647900 6458.7633 12358.9788 5038.9912 257.2092 -113545.3460 1354.1640 1.1666 0.0000 35215.3733 -52860.6996 308.5352 -88076.0729 -52676.5294 309.3828 -12521.3101 -318.3586 456664.9590 -8.8203 -10.3973 SMD 1648000 -20.223 -6.87364 -11.1156 0 -0 0.942023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1648000 -11183.4 40.602 212.277 40.602 -11286.7 -142.794 195.331 -136.83 -13283.1 GPRESSURE: 1648000 1203.75 -168.371 299.161 -119.115 883.242 -14.8183 254.336 -152.668 -837.481 PRESSAVG: 1648000 776.599 125.323 -60.3722 125.323 599.746 -79.0515 -78.5158 -75.9522 -1386.78 GPRESSAVG: 1648000 781.915 125.895 -51.4405 120.726 595.182 -78.404 -87.5324 -80.8833 -1386.57 TIMING: 1648000 CPU: 38343.2, 0.0233122/step Wall: 38343.2, 0.0233122/step, 28.1818 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1648000 6463.9158 12223.8222 5095.4129 254.7060 -113576.8089 1570.2661 0.8361 0.0000 35166.6944 -52801.1555 308.1087 -87967.8499 -52621.6270 309.4777 -11917.7363 416.5038 456159.6261 -3.4773 -3.1571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1648000 WRITING COORDINATES TO DCD FILE AT STEP 1648000 WRITING COORDINATES TO RESTART FILE AT STEP 1648000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1648000 FINISHED WRITING RESTART VELOCITIES SMD 1648100 -19.8584 -6.97811 -10.9133 0 0 -13.183 PRESSURE: 1648100 -11195.9 367.316 -31.8741 367.316 -11559.4 61.723 -43.1296 68.2435 -13272.4 GPRESSURE: 1648100 962.894 127.389 282.284 259.195 546.462 150.273 -43.1419 62.5254 -775.66 PRESSAVG: 1648100 720.27 97.4864 33.1222 97.4864 637.877 -65.4185 16.1615 -58.2437 -1320.56 GPRESSAVG: 1648100 715.321 92.039 26.5923 97.3218 633.664 -68.9411 22.3882 -53.9477 -1323.87 ENERGY: 1648100 6497.2513 12200.8648 5042.1284 239.6982 -113750.7081 1516.0639 1.5896 0.0000 35398.1802 -52854.9317 310.1368 -88253.1119 -52660.0911 309.3966 -12009.2726 244.5652 456676.6486 12.5285 8.3718 SMD 1648200 -20.0018 -7.14291 -10.7277 0 0 -26.1474 PRESSURE: 1648200 -11231.2 161.9 17.1539 161.9 -11407.5 12.2984 21.9623 15.428 -13765.2 GPRESSURE: 1648200 863.777 -137.294 0.954547 34.0077 550.368 282.489 32.7221 193.293 -1230.32 PRESSAVG: 1648200 703.519 120.486 -39.6574 120.486 519.837 19.0442 -45.3383 24.8471 -1345.5 GPRESSAVG: 1648200 707.186 124.263 -42.0842 122.928 514.225 20.7172 -50.8807 21.2984 -1346.57 ENERGY: 1648200 6554.5471 12270.8088 5081.0632 265.7601 -113387.8698 1298.6082 0.7077 0.0000 35159.4737 -52756.9010 308.0454 -87916.3746 -52578.3348 310.2122 -12134.6224 61.2758 457244.9664 -40.7135 -41.7198 LDB: ============= START OF LOAD BALANCING ============== 38392.3 LDB: ============== END OF LOAD BALANCING =============== 38392.3 SMD 1648300 -20.3904 -7.23089 -10.7567 0 0 -24.2008 PRESSURE: 1648300 -11342 491.076 93.6885 491.076 -11652.9 -7.58084 96.7274 -3.24625 -13357.3 GPRESSURE: 1648300 667.85 257.167 178.21 392.327 764.447 76.4441 247.532 172.225 -1158.71 PRESSAVG: 1648300 719.544 153.17 -8.94551 153.17 530.958 125.524 -1.50839 129.473 -1255 GPRESSAVG: 1648300 715.673 162.071 -17.7529 157.395 540.412 113.306 0.00702156 133.79 -1245.63 ENERGY: 1648300 6454.4155 12234.8866 5043.4895 254.8622 -113521.9741 1378.5957 0.7469 0.0000 35441.7080 -52713.2697 310.5182 -88154.9777 -52524.7863 310.6611 -12117.3766 91.1948 456110.0909 -1.4986 3.4858 LDB: ============= START OF LOAD BALANCING ============== 38394.7 LDB: TIME 38394.7 LOAD: AVG 1.54182 MAX 1.58486 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25828 LDB: TIME 38394.7 LOAD: AVG 1.54182 MAX 1.58486 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25828 LDB: ============== END OF LOAD BALANCING =============== 38394.7 SMD 1648400 -20.7135 -7.13879 -10.5571 0 0 -38.137 PRESSURE: 1648400 -11684.7 228.601 9.29129 228.601 -12257.9 144.846 8.45226 140.16 -13496.9 GPRESSURE: 1648400 317.094 124.915 31.4265 223.926 13.5529 257.785 183.628 237.332 -1437.03 PRESSAVG: 1648400 721.018 169.109 -56.3424 169.109 579.466 31.9541 -54.2184 31.0084 -1192.1 GPRESSAVG: 1648400 724.436 164.825 -48.3666 163.239 580.321 48.7042 -53.6028 20.1449 -1194.88 ENERGY: 1648400 6415.5368 12243.2486 5072.0514 258.5958 -113395.2616 1256.6004 0.7045 0.0000 35465.2049 -52683.3192 310.7241 -88148.5241 -52487.3364 310.6549 -12479.8373 -368.7951 457937.0672 36.1282 36.6258 SMD 1648500 -20.0898 -6.6775 -10.3441 0 0 -53.0082 PRESSURE: 1648500 -10705.6 72.7528 -217.956 72.7528 -11436.1 -37.4493 -209.221 -32.2207 -12853 GPRESSURE: 1648500 1228.54 345.052 -121.557 297.955 619.563 -152.646 -185.495 17.9699 -582.838 PRESSAVG: 1648500 711.606 213.259 -98.0512 213.259 485.278 -13.4821 -94.4531 -10.5831 -1183.58 GPRESSAVG: 1648500 711.834 210.729 -91.4451 218.505 483.584 -12.5735 -87.3136 -10.5691 -1186.63 ENERGY: 1648500 6306.0966 12365.1161 5098.8943 265.2660 -113442.5007 1572.9686 1.1070 0.0000 35207.0894 -52625.9627 308.4626 -87833.0521 -52435.8668 310.1879 -11664.8965 421.7549 457728.2948 4.4354 2.9309 SMD 1648600 -20.228 -6.5395 -11.1222 0 -0 0.983153 PRESSURE: 1648600 -11504.5 -110.691 -48.1219 -110.691 -11620.9 166.862 -28.0574 175.308 -13626.5 GPRESSURE: 1648600 699.405 128.153 -68.1832 243.48 521.136 108.868 -133.657 -126.785 -1177.81 PRESSAVG: 1648600 686.464 104.499 -36.1235 104.499 519.193 -19.5432 -20.0216 -12.8691 -1271.97 GPRESSAVG: 1648600 689.049 114.603 -36.6327 104.716 529.913 -27.569 -33.8932 -6.81227 -1273.07 ENERGY: 1648600 6445.9240 12330.3432 5070.1303 250.6901 -113388.5573 1424.2518 2.7385 0.0000 35228.7758 -52635.7035 308.6526 -87864.4793 -52450.8384 310.2410 -12250.6099 14.2437 458057.2020 -22.1030 -18.0353 SMD 1648700 -20.0098 -6.90039 -11.4127 0 -0 21.0996 PRESSURE: 1648700 -11711.6 130.404 75.8407 130.404 -11503.3 114.542 83.9101 129.41 -13313.3 GPRESSURE: 1648700 415.84 130.275 -92.9247 409.552 759.771 210.804 -278.923 37.9116 -1203.77 PRESSAVG: 1648700 565.258 151.518 21.9174 151.518 692.329 80.942 34.7989 95.0363 -1229.82 GPRESSAVG: 1648700 560.112 142.252 15.9819 149.209 687.169 78.5266 35.9023 90.7699 -1239.97 ENERGY: 1648700 6444.9177 12379.2925 5023.0291 246.2090 -113342.5011 1165.7736 1.9167 0.0000 35513.7150 -52567.6476 311.1491 -88081.3625 -52383.3619 310.0718 -12176.0753 -9.3867 457980.6962 9.2548 2.4377 SMD 1648800 -19.8841 -6.61295 -11.053 0 0 -3.95736 PRESSURE: 1648800 -11862.6 267.358 253.967 267.358 -11795.8 -292.225 258.127 -274.8 -13277.3 GPRESSURE: 1648800 588.581 308.569 153.487 269.975 525.59 -139.264 246.369 -118.631 -1359.33 PRESSAVG: 1648800 551.446 200.611 29.9699 200.611 621.051 -84.5637 34.01 -69.6274 -1237.48 GPRESSAVG: 1648800 545.399 203.896 39.5033 196.896 613.409 -77.4067 38.6714 -60.6406 -1221.57 ENERGY: 1648800 6401.2243 12393.9941 5066.0330 246.8488 -113430.1532 1201.3805 1.6857 0.0000 35530.4268 -52588.5600 311.2955 -88118.9868 -52410.2270 310.3182 -12311.9126 -81.7206 458025.0969 -21.6596 -20.9206 SMD 1648900 -19.377 -6.9778 -11.1271 0 -0 1.11667 PRESSURE: 1648900 -11568.3 -125.76 -136.677 -125.76 -11028.5 -387.792 -136.877 -361.094 -12969 GPRESSURE: 1648900 730.36 87.4054 -110.637 78.4661 984.57 -203.613 -113.407 -176.138 -1036.91 PRESSAVG: 1648900 467.928 168.216 7.78515 168.216 658.767 -92.1058 12.1016 -70.7868 -1113.59 GPRESSAVG: 1648900 476.943 162.342 5.14015 170.763 662.443 -101.391 26.1553 -67.8217 -1119.23 ENERGY: 1648900 6486.5220 12380.5659 5054.8513 258.5830 -113488.3483 1409.6913 2.1257 0.0000 35307.6603 -52588.3490 309.3438 -87896.0093 -52403.3567 310.4559 -11855.2731 226.0081 457198.9333 4.3691 6.7200 SMD 1649000 -19.6756 -7.40816 -11.0506 0 0 -4.26522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1649000 -11681.4 -30.0084 -11.3671 -30.0084 -10850 -304.34 -13.4204 -273.476 -13545.3 GPRESSURE: 1649000 467.235 10.4087 64.6344 99.1647 902.809 -142.95 55.2858 -206.322 -1590.01 PRESSAVG: 1649000 519.94 106.189 80.8237 106.189 723.084 -121.365 76.4749 -91.5048 -1265.13 GPRESSAVG: 1649000 518.254 110.227 85.7128 101.944 712.108 -114.584 56.9675 -96.5262 -1263.85 TIMING: 1649000 CPU: 38366.7, 0.0234403/step Wall: 38366.7, 0.0234403/step, 28.3302 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1649000 6450.2267 12322.9987 5029.6577 263.7860 -113239.2199 1259.7627 2.0703 0.0000 35378.8502 -52531.8674 309.9675 -87910.7176 -52345.9179 310.8384 -12025.5684 -73.3230 457291.6356 -7.3700 -11.1623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1649000 WRITING COORDINATES TO DCD FILE AT STEP 1649000 WRITING COORDINATES TO RESTART FILE AT STEP 1649000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1649000 FINISHED WRITING RESTART VELOCITIES SMD 1649100 -19.6074 -7.0383 -11.129 0 -0 1.11021 PRESSURE: 1649100 -10504.9 272.438 -510.767 272.438 -10641.5 297.097 -510.275 327.07 -12408.7 GPRESSURE: 1649100 1531.58 262.741 -181.885 226.631 1284.81 257.874 -285.355 351.131 -318.574 PRESSAVG: 1649100 457.354 50.1777 4.75155 50.1777 522.034 13.2447 4.19812 40.3488 -1086.81 GPRESSAVG: 1649100 461.398 44.5839 -9.35917 55.9078 533.994 18.6085 15.2937 41.3277 -1084.37 ENERGY: 1649100 6406.6413 12275.3477 5102.9372 243.7052 -113493.3446 1462.9760 2.2882 0.0000 35411.9850 -52587.4640 310.2578 -87999.4490 -52396.1810 310.6791 -11185.0275 832.6045 456721.6159 -35.8072 -29.6609 SMD 1649200 -19.5061 -7.36146 -10.7272 0 0 -26.8729 PRESSURE: 1649200 -11800.1 121.478 -301.03 121.478 -11454.3 -88.202 -305.136 -70.7666 -13943.4 GPRESSURE: 1649200 216.387 263.117 -47.2996 8.5871 440.32 -43.9031 -92.9029 82.3811 -1627.91 PRESSAVG: 1649200 519.178 8.48374 -30.7211 8.48374 541.362 15.0356 -32.4777 39.0399 -1099.54 GPRESSAVG: 1649200 522.471 16.2202 -25.0858 19.5328 554.546 2.16833 -40.1303 43.1907 -1098.52 ENERGY: 1649200 6404.4091 12299.1262 5101.6045 246.6923 -113345.5756 1250.2595 1.6354 0.0000 35346.8839 -52694.9648 309.6874 -88041.8487 -52510.6055 310.2159 -12399.2846 -323.7326 457161.1835 -13.0003 -7.1682 SMD 1649300 -19.53 -7.17503 -10.892 0 0 -15.4917 PRESSURE: 1649300 -11953.1 -136.018 -382.502 -136.018 -11575.4 -289.571 -377.232 -274.764 -13501.7 GPRESSURE: 1649300 562.148 72.8447 -163.207 -71.248 534.148 74.1193 -245.856 33.5894 -1276.49 PRESSAVG: 1649300 477.063 121.303 -2.36601 121.303 589.527 -8.44137 -2.09438 12.5924 -1092.69 GPRESSAVG: 1649300 478.773 123.121 -8.8057 110.686 576.635 9.81565 11.0739 3.32496 -1091.18 ENERGY: 1649300 6358.1438 12403.5988 5107.2137 259.8970 -113553.5224 1340.2896 1.1911 0.0000 35415.6665 -52667.5220 310.2900 -88083.1885 -52479.2351 310.4499 -12343.3888 -60.0652 457076.2018 -8.6988 -11.9234 SMD 1649400 -19.7401 -6.88102 -10.4339 0 0 -47.3905 PRESSURE: 1649400 -11775 204.237 -56.5571 204.237 -12140.3 3.66887 -35.8075 16.306 -12913.5 GPRESSURE: 1649400 753.276 246.041 -31.928 278.202 624.816 97.5371 -47.9845 11.1609 -860.829 PRESSAVG: 1649400 522.893 121.161 -58.5714 121.161 567.792 -10.0881 -45.7855 4.61063 -1098.85 GPRESSAVG: 1649400 518.951 121.902 -47.9386 112.197 567.774 -24.1455 -56.6785 5.89318 -1106.45 ENERGY: 1649400 6490.2825 12142.5256 5076.0604 247.5633 -113378.0159 1338.2503 1.8120 0.0000 35395.5319 -52685.9900 310.1136 -88081.5218 -52502.9719 310.2591 -12276.2715 172.4210 457572.6579 -2.7226 -6.5746 SMD 1649500 -19.6402 -6.83482 -10.502 0 0 -42.7268 PRESSURE: 1649500 -12039.5 209.311 -73.5116 209.311 -12265.2 -102.857 -46.9503 -92.6428 -12675.2 GPRESSURE: 1649500 307.265 56.9017 -132.887 166.804 92.1287 -0.568307 -152.643 -126.381 -685.969 PRESSAVG: 1649500 509.074 119.131 106.417 119.131 540.114 69.5917 128.956 80.9159 -928.173 GPRESSAVG: 1649500 501.897 103.993 105.747 121.191 539.848 69.9941 122.003 75.2641 -936.163 ENERGY: 1649500 6440.4086 12308.5250 5015.3404 236.1592 -113459.0314 1312.4332 2.3186 0.0000 35366.6153 -52777.2311 309.8603 -88143.8464 -52592.2590 310.1447 -12326.6191 -95.5250 457201.8812 40.3383 35.1942 SMD 1649600 -19.8922 -6.6894 -10.8316 0 0 -19.8975 PRESSURE: 1649600 -11931 -270.582 156.488 -270.582 -10815.2 -434.054 179.458 -421.849 -12715.9 GPRESSURE: 1649600 606.658 -229.847 80.8306 -93.2501 927.738 -163.595 -35.1432 -209.399 -713.405 PRESSAVG: 1649600 490.849 10.6626 6.92397 10.6626 619.809 36.8507 33.2661 48.5201 -1057.85 GPRESSAVG: 1649600 492.973 20.1533 0.227679 25.1052 614.815 37.6256 46.8056 58.5768 -1052.12 ENERGY: 1649600 6389.5861 12336.3620 5058.2220 235.2650 -113400.0955 1262.6778 2.4435 0.0000 35357.6071 -52757.9321 309.7814 -88115.5391 -52573.2778 309.4694 -11820.6991 273.6640 456152.0244 17.6041 18.5573 SMD 1649700 -19.8934 -7.11283 -10.7843 0 0 -23.2517 PRESSURE: 1649700 -11738.9 -13.0663 276.837 -13.0663 -11435.2 181.184 294.998 196.179 -13268.3 GPRESSURE: 1649700 476.032 120.209 221.764 38.8038 580.823 290.97 88.6494 136.832 -1073.92 PRESSAVG: 1649700 648.385 11.7596 93.3318 11.7596 396.06 -43.2197 112.022 -27.744 -1029.75 GPRESSAVG: 1649700 650.254 29.5112 96.1357 8.77869 398.281 -43.6226 112.679 -34.7007 -1025.09 ENERGY: 1649700 6411.9780 12236.3344 5016.8297 228.3037 -113264.7035 1200.9982 3.0382 0.0000 35365.5847 -52801.6366 309.8513 -88167.2213 -52610.8422 310.0284 -12147.4774 -5.6871 456193.3836 4.8975 7.8145 SMD 1649800 -20.3812 -6.94063 -10.921 0 0 -13.8239 PRESSURE: 1649800 -11242.9 322.387 43.3393 322.387 -11614 253.28 61.7511 274.117 -12929.4 GPRESSURE: 1649800 801.415 263.176 54.6744 158.16 430.733 303.494 376.707 412.936 -955.602 PRESSAVG: 1649800 724.282 72.4911 109.827 72.4911 407.314 89.1735 129.609 107.896 -1057.15 GPRESSAVG: 1649800 721.787 66.3813 103.729 72.6826 413.593 81.499 118.079 113.226 -1060.63 ENERGY: 1649800 6421.5101 12273.5537 5093.4491 212.5862 -113226.8558 1323.9630 2.6519 0.0000 35150.4104 -52748.7313 307.9660 -87899.1417 -52564.1748 309.6586 -11928.7458 92.1822 456509.1356 24.8146 24.9182 SMD 1649900 -20.697 -7.07287 -10.8124 0 0 -21.4442 PRESSURE: 1649900 -11759.5 -190.175 37.2678 -190.175 -11391.1 -178.105 49.3114 -156.567 -13393.6 GPRESSURE: 1649900 512.491 -164.708 -116.864 -210.079 437.163 -124.462 56.1769 -137.56 -1362.52 PRESSAVG: 1649900 680.548 49.4404 81.7488 49.4404 379.387 -30.0339 95.8944 -8.68096 -1063.37 GPRESSAVG: 1649900 682.854 39.8099 93.6977 48.1526 373.693 -25.8517 87.2822 -14.938 -1057.46 ENERGY: 1649900 6463.9410 12306.0325 5062.8044 248.0195 -113164.4864 1147.1802 1.7520 0.0000 35211.6345 -52723.1224 308.5024 -87934.7569 -52536.9384 309.5447 -12181.3951 -137.6214 456928.6447 -1.1432 -0.3058 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1650000 -20.2529 -6.88957 -10.9162 0 0 -14.3011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1650000 -11436.3 273.139 168.635 273.139 -11676.9 250.473 180.218 273.954 -13258.7 GPRESSURE: 1650000 656.381 307.368 8.03029 261.132 622.712 111.78 42.4672 214.913 -1206.86 PRESSAVG: 1650000 626.695 101.047 40.2975 101.047 407.333 36.4361 52.608 60.4647 -1075 GPRESSAVG: 1650000 630.613 103.322 31.6631 100.341 402.938 40.0775 66.2053 63.148 -1078.68 TIMING: 1650000 CPU: 38390.1, 0.0233931/step Wall: 38390.1, 0.0233931/step, 28.2667 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650000 6346.1240 12344.5309 5099.8827 245.4363 -113280.2219 1165.6398 1.8884 0.0000 35265.5525 -52811.1673 308.9748 -88076.7198 -52621.5782 309.3852 -12123.9871 24.0783 456961.4155 -13.6563 -15.0435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1650000 WRITING COORDINATES TO DCD FILE AT STEP 1650000 WRITING COORDINATES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART VELOCITIES SMD 1650100 -20.0753 -7.22066 -10.708 0 0 -28.8312 PRESSURE: 1650100 -12165.8 378.33 388.208 378.33 -12424.7 119.003 395.978 139.381 -13701.6 GPRESSURE: 1650100 468.911 351.102 211.988 262.092 126.443 -19.5059 49.6764 -44.006 -1550.92 PRESSAVG: 1650100 693.674 201.134 111.121 201.134 379.418 85.6456 121.587 109.248 -1121.05 GPRESSAVG: 1650100 688.071 205.761 115.066 198.1 393.749 83.1543 115.799 112.32 -1117.04 ENERGY: 1650100 6392.5832 12203.2309 5073.4260 250.3028 -113443.8129 1251.8946 2.5126 0.0000 35438.7679 -52831.0951 310.4924 -88269.8630 -52642.5624 309.6287 -12764.0305 -318.5211 456617.9221 -15.9867 -11.7402 SMD 1650200 -20.2424 -6.66524 -10.8409 0 0 -19.6666 PRESSURE: 1650200 -11413.4 109.395 -0.990735 109.395 -12126.9 540.891 8.3973 571.523 -13258.3 GPRESSURE: 1650200 901.199 76.2147 -147.749 160.467 88.606 285.144 -197.376 235.049 -1172.88 PRESSAVG: 1650200 725.622 151.471 52.3061 151.471 334.064 168.877 61.9994 193.633 -1050.88 GPRESSAVG: 1650200 725.228 144.143 47.685 153.45 322.643 164.832 69.0203 192.875 -1052.81 ENERGY: 1650200 6327.5155 12494.8575 5015.1852 232.9804 -113229.8844 1158.1195 3.7119 0.0000 35226.0173 -52771.4971 308.6285 -87997.5143 -52587.4919 309.9826 -12266.1951 -61.0251 456477.5176 2.9344 -1.6461 SMD 1650300 -20.3166 -6.76278 -10.7782 0 0 -24.0957 PRESSURE: 1650300 -11411.7 107.258 44.1604 107.258 -11491.6 502.212 51.9186 527.154 -12868 GPRESSURE: 1650300 732.623 232.879 -31.9805 148.256 660.064 190.962 -162.938 321.689 -734.706 PRESSAVG: 1650300 745.503 198.006 69.0984 198.006 351.18 125.725 81.3982 155.516 -1093.04 GPRESSAVG: 1650300 743.125 197.69 70.7439 193.491 355.142 133.058 82.045 155.908 -1096.27 ENERGY: 1650300 6349.2577 12437.7025 5065.7293 252.5182 -113628.2444 1406.1261 2.5107 0.0000 35316.5275 -52797.8725 309.4214 -88114.3999 -52616.3317 309.9323 -11923.7607 219.3269 456081.5645 1.2131 0.6654 SMD 1650400 -20.0624 -7.18555 -10.598 0 0 -36.6815 PRESSURE: 1650400 -11177.1 394.948 16.9138 394.948 -10763.9 461.504 11.3986 490.909 -12754.6 GPRESSURE: 1650400 1036.31 345.368 37.6559 311.869 707.572 301.215 208.047 312.867 -739.18 PRESSAVG: 1650400 730.471 48.1764 102.369 48.1764 407.374 231.001 106.991 257.331 -1123.29 GPRESSAVG: 1650400 732.13 41.7027 111.412 54.6665 401.894 230.08 99.5316 257.066 -1118.38 ENERGY: 1650400 6326.5830 12414.7336 5025.7171 241.9630 -113577.2552 1473.6310 3.7281 0.0000 35315.6651 -52775.2342 309.4139 -88090.8993 -52596.7419 310.2086 -11565.1828 334.8993 456323.4001 4.8511 5.2135 SMD 1650500 -20.8167 -7.28321 -10.9984 0 0 -8.93335 PRESSURE: 1650500 -11785.4 93.6075 -191.496 93.6075 -11907.1 400.024 -193.638 420.397 -13331.9 GPRESSURE: 1650500 335.1 96.7601 -86.5032 59.443 328.264 342.625 -199.179 178.677 -1432.63 PRESSAVG: 1650500 589.244 73.581 101.223 73.581 500.726 68.2297 96.2798 94.3244 -1087.04 GPRESSAVG: 1650500 597.662 83.7344 95.1974 70.9186 510.657 78.2045 101.225 91.6546 -1089.41 ENERGY: 1650500 6272.0665 12400.7166 5021.4828 241.6739 -113260.9382 1184.0939 1.8849 0.0000 35310.1806 -52828.8391 309.3658 -88139.0197 -52640.8582 310.0016 -12341.4684 -256.4234 456538.6332 0.9756 6.3041 SMD 1650600 -21.1039 -7.0248 -11.0255 0 0 -7.12368 PRESSURE: 1650600 -11263 240.824 -62.2541 240.824 -11516.1 748.721 -64.5155 771.121 -12827.1 GPRESSURE: 1650600 1173.82 50.379 -39.9395 207.603 823.614 588.035 -196.803 670.205 -692.697 PRESSAVG: 1650600 611.301 65.3451 47.4226 65.3451 485.445 129.444 46.5222 149.335 -1184.02 GPRESSAVG: 1650600 611.611 69.7953 43.5945 56.2188 478.781 120.418 41.2726 156.551 -1181.16 ENERGY: 1650600 6361.2305 12256.1488 5056.6908 252.5867 -113448.9452 1305.1554 3.4297 0.0000 35345.8481 -52867.8554 309.6783 -88213.7035 -52678.4023 309.2721 -11868.7087 434.9107 455212.8874 -29.0914 -30.2573 SMD 1650700 -21.2774 -6.75451 -11.041 0 0 -6.11504 PRESSURE: 1650700 -11896.5 -116.959 -34.8961 -116.959 -11542 217.69 -29.4225 232.89 -13123.8 GPRESSURE: 1650700 411.538 -41.5602 -5.12084 -24.0036 495.626 167.145 -211.033 166.732 -1242.49 PRESSAVG: 1650700 690.73 34.8812 -83.2829 34.8812 491.562 73.8701 -80.8091 92.9835 -1113.3 GPRESSAVG: 1650700 677.17 26.2072 -84.9138 42.5375 495.816 76.3724 -66.5096 94.7734 -1114.22 ENERGY: 1650700 6395.8804 12366.0124 5038.9484 243.9157 -113370.5009 1195.0574 3.0502 0.0000 35289.4471 -52838.1893 309.1842 -88127.6364 -52649.8004 309.1990 -12187.4378 -111.7761 456214.3056 22.9970 19.5900 SMD 1650800 -21.1657 -7.01069 -11.2773 0 -0 10.2372 PRESSURE: 1650800 -11844.8 112.42 -58.6454 112.42 -11643.7 268.323 -45.608 283.989 -13826.3 GPRESSURE: 1650800 545.734 114.468 -143.875 242.963 460.373 227.967 -127.85 30.7027 -1494.32 PRESSAVG: 1650800 666.611 -8.77614 28.5318 -8.77614 467.6 141.32 35.4843 158.384 -1160.49 GPRESSAVG: 1650800 667.933 -9.26745 31.2466 -11.0797 468.85 147.292 23.6614 137.125 -1153.68 ENERGY: 1650800 6383.3132 12359.9354 5008.5993 244.4257 -113272.5066 1164.1937 2.1712 0.0000 35275.2816 -52834.5865 309.0601 -88109.8681 -52649.9943 309.4857 -12438.2640 -162.7384 456670.2498 -8.7589 -5.6317 SMD 1650900 -20.7594 -6.94309 -11.1864 0 -0 3.85174 PRESSURE: 1650900 -11711.7 -67.0757 183.695 -67.0757 -11517.8 281.918 202.063 292.916 -13486.8 GPRESSURE: 1650900 662.941 63.5419 190.86 192.662 807.409 105.783 93.3316 157.741 -1213.2 PRESSAVG: 1650900 629.932 70.1209 32.1187 70.1209 527.203 153.549 49.011 169.144 -1174.06 GPRESSAVG: 1650900 641.6 84.0815 27.5313 76.6827 519.399 145.872 53.2066 168.622 -1175.61 ENERGY: 1650900 6406.5355 12413.1010 5055.8119 237.2137 -113567.0048 1314.0207 1.7690 0.0000 35298.8622 -52839.6908 309.2667 -88138.5529 -52659.0117 309.8640 -12238.7879 85.7156 456329.0498 -5.6412 -4.8704 SMD 1651000 -20.4136 -6.53702 -10.9549 0 0 -12.3049 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1651000 -11919.7 151.895 -54.3633 151.895 -11854.7 166.626 -32.5804 172.578 -13738.1 GPRESSURE: 1651000 214.187 296.492 -99.8768 -22.3378 271.339 19.0931 -55.3345 153.614 -1711.95 PRESSAVG: 1651000 571.948 93.091 82.0451 93.091 609.197 119.127 99.8594 126.373 -1248.84 GPRESSAVG: 1651000 563.869 93.6975 79.0306 81.0776 611.608 119.307 97.1181 129.497 -1252.27 TIMING: 1651000 CPU: 38413.6, 0.0235278/step Wall: 38413.6, 0.0235278/step, 28.4229 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1651000 6355.6146 12279.8692 5090.4028 242.1803 -113379.3801 1188.6011 2.2140 0.0000 35436.2707 -52784.2274 310.4706 -88220.4981 -52592.4986 309.7102 -12504.1662 -408.8095 457354.5419 -22.5639 -25.5969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1651000 WRITING COORDINATES TO DCD FILE AT STEP 1651000 WRITING COORDINATES TO RESTART FILE AT STEP 1651000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1651000 FINISHED WRITING RESTART VELOCITIES SMD 1651100 -19.7403 -6.17695 -11.0349 0 0 -6.81659 PRESSURE: 1651100 -11522.2 -131.756 142.391 -131.756 -11732.5 241.807 162.719 259.323 -13332.3 GPRESSURE: 1651100 596.69 -47.7438 148.396 175.96 337.491 163.29 43.5757 54.9102 -1421.76 PRESSAVG: 1651100 695.105 51.3749 120.053 51.3749 562.944 171.346 144.864 184.865 -1250.67 GPRESSAVG: 1651100 693.414 39.5116 127.745 62.2224 569.164 167.939 142.34 195.079 -1252.8 ENERGY: 1651100 6318.1220 12337.8846 5169.9567 251.0105 -113201.9368 1202.2694 2.1744 0.0000 35194.6406 -52725.8786 308.3536 -87920.5192 -52542.3151 309.9894 -12195.6639 -162.5276 457333.7673 2.4603 3.2592 SMD 1651200 -19.6 -6.67395 -10.5859 0 0 -38.0848 PRESSURE: 1651200 -11812 -99.8948 163.512 -99.8948 -11635.7 297.339 165.127 310.846 -13625.2 GPRESSURE: 1651200 560.188 -17.4928 107.165 -14.446 523.54 143.698 135.936 114.193 -1401.02 PRESSAVG: 1651200 719.929 146.325 90.8697 146.325 478.424 98.9513 104.489 113.205 -1163.38 GPRESSAVG: 1651200 718.477 150.791 90.1967 144.471 477.631 107.727 111.444 104.593 -1158.69 ENERGY: 1651200 6353.2661 12355.3223 5098.4134 246.4008 -113384.7136 1250.3142 1.6410 0.0000 35395.1772 -52684.1786 310.1105 -88079.3558 -52502.6814 309.5707 -12357.6285 -105.7632 456591.6759 11.6565 12.4727 SMD 1651300 -19.62 -6.69723 -10.8832 0 0 -17.4926 PRESSURE: 1651300 -11151.8 95.3903 -6.16401 95.3903 -11848.8 533.014 -16.3054 549.638 -13074 GPRESSURE: 1651300 1234.56 145.195 225.86 -4.51822 678.655 169.328 210.148 384.127 -621.579 PRESSAVG: 1651300 659.56 69.5824 29.44 69.5824 566.546 146.456 23.9257 164.17 -1279.95 GPRESSAVG: 1651300 661.012 65.6057 42.3011 65.1582 563.33 149.014 18.8403 171.283 -1281.1 ENERGY: 1651300 6374.7606 12291.4377 5073.9623 243.2487 -113775.5988 1635.8405 1.3390 0.0000 35527.2581 -52627.7519 311.2677 -88155.0100 -52442.9836 311.1763 -12024.8814 430.5467 454465.8292 -17.9484 -18.9184 SMD 1651400 -19.8048 -7.08217 -10.5486 0 0 -40.8131 PRESSURE: 1651400 -11453.8 30.3052 -213.542 30.3052 -11210.5 556.292 -226.82 588.663 -13026.6 GPRESSURE: 1651400 766.404 -68.243 -6.84858 -34.9856 1030.89 253.297 22.0155 302.718 -877.631 PRESSAVG: 1651400 799.168 100.127 25.0486 100.127 417.44 159.576 12.8811 185.945 -1204.3 GPRESSAVG: 1651400 797.01 94.4218 12.8927 106.497 421.241 149.439 8.84061 181.422 -1213.85 ENERGY: 1651400 6355.8960 12509.5775 5097.4345 248.4334 -113274.9857 1260.0389 3.0886 0.0000 35072.5181 -52727.9986 307.2836 -87800.5167 -52543.2681 310.7120 -11896.9827 306.5546 454937.6184 4.1021 1.4661 SMD 1651500 -19.6727 -6.97162 -10.5073 0 0 -43.7494 PRESSURE: 1651500 -11778.4 317.773 -73.4619 317.773 -12020.8 271.358 -78.7642 298.059 -13528.6 GPRESSURE: 1651500 185.604 163.131 226.191 106.195 85.3797 -112.658 100.446 84.9763 -1448.35 PRESSAVG: 1651500 841.748 210.568 74.9693 210.568 447.363 151.306 65.8241 181.696 -1270.86 GPRESSAVG: 1651500 846.692 214.834 73.5711 213.917 450.971 142.338 75.9747 194.221 -1268.26 ENERGY: 1651500 6417.8879 12299.0741 5092.4581 271.4101 -113183.5029 1008.8406 1.8021 0.0000 35326.0506 -52765.9794 309.5049 -88092.0301 -52580.5429 310.0900 -12442.6042 -392.4557 456231.4929 6.0851 9.8026 SMD 1651600 -19.5672 -6.97712 -10.5308 0 0 -42.1883 PRESSURE: 1651600 -11522.3 127.458 148.903 127.458 -11491.8 104.115 138.061 124.708 -13262 GPRESSURE: 1651600 774.684 -128.052 355.318 -108.841 512.985 -121.414 211.343 -152.248 -1231.29 PRESSAVG: 1651600 674.284 175.345 75.0089 175.345 584.328 83.3026 65.7169 106.859 -1312.56 GPRESSAVG: 1651600 672.447 176.789 75.436 161.95 581.728 89.8326 63.5288 101.355 -1302.43 ENERGY: 1651600 6285.1568 12473.4451 5055.9287 262.5912 -113674.7185 1327.9295 2.3721 0.0000 35515.1362 -52752.1589 311.1615 -88267.2951 -52562.9658 311.1557 -12092.0176 18.7932 455755.6694 -17.9819 -16.0832 SMD 1651700 -20.1451 -7.0599 -10.8563 0 0 -19.6393 PRESSURE: 1651700 -11838.8 159.629 147.656 159.629 -12158.6 -248.765 154.769 -222.777 -14111.9 GPRESSURE: 1651700 659.88 70.2891 287.74 -100.348 420.669 -317.915 92.9584 -174.031 -1751.1 PRESSAVG: 1651700 722.363 52.9094 162.189 52.9094 599.737 157.766 159.498 179.78 -1210.89 GPRESSAVG: 1651700 728.92 51.9108 160.724 47.6416 592.337 166.535 152.723 176.996 -1214.77 ENERGY: 1651700 6407.9251 12382.4471 5001.2515 220.8920 -113524.8939 1284.9795 2.2763 0.0000 35507.7253 -52717.3972 311.0966 -88225.1225 -52528.9052 311.1735 -12703.1143 -223.5170 456950.7014 37.0692 35.4959 SMD 1651800 -20.4179 -6.90409 -10.7774 0 0 -25.1945 PRESSURE: 1651800 -11470.9 -59.484 208.234 -59.484 -11724.9 499.207 220.001 520.689 -12722.8 GPRESSURE: 1651800 671.823 103.901 280.808 -63.3138 672.982 367.603 365.144 105.615 -744.01 PRESSAVG: 1651800 664.249 59.99 199.128 59.99 495.637 172.982 209.374 196.476 -1211.15 GPRESSAVG: 1651800 661.001 60.2086 197.855 72.1312 501.295 175.262 211.2 199.241 -1216.93 ENERGY: 1651800 6356.4971 12315.6672 5126.6030 243.8825 -113350.8081 1270.2040 3.0249 0.0000 35194.8762 -52840.0533 308.3556 -88034.9295 -52660.7708 310.0477 -11972.8592 200.2650 455897.6743 -17.0894 -18.2105 SMD 1651900 -19.8444 -6.9286 -10.7589 0 0 -26.5465 PRESSURE: 1651900 -11610.4 122.099 226.45 122.099 -11790.8 557.692 233.373 576.141 -13261.4 GPRESSURE: 1651900 693.508 32.3351 393.913 -13.6045 542.757 252.514 283.07 183.218 -915.737 PRESSAVG: 1651900 708.691 96.9195 146.428 96.9195 449.04 72.2462 153.818 91.9095 -1217.04 GPRESSAVG: 1651900 708.247 94.493 153.273 107.324 449.981 67.4177 155.519 88.2933 -1213.67 ENERGY: 1651900 6392.9948 12280.3237 5063.4259 252.7876 -113423.5009 1258.1156 2.6911 0.0000 35317.8190 -52855.3433 309.4328 -88173.1623 -52670.8948 309.8548 -12220.8900 106.8426 455444.6114 -19.7697 -18.4795 SMD 1652000 -19.8327 -6.75059 -10.7499 0 0 -27.2438 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1652000 -11242.9 572.972 307.471 572.972 -11945 135.304 307.118 164.557 -13567.3 GPRESSURE: 1652000 1060.64 399.387 268.142 479.09 575.627 308.977 -3.49581 128.01 -1093.77 PRESSAVG: 1652000 743.889 38.942 168.901 38.942 459.62 23.8918 170.031 48.2564 -1159.51 GPRESSAVG: 1652000 748.056 42.4211 161.831 34.2917 460.672 28.6918 173.705 44.0289 -1155.13 TIMING: 1652000 CPU: 38437, 0.0233986/step Wall: 38437, 0.0233986/step, 28.2603 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1652000 6476.8921 12434.6922 5050.6613 255.8672 -113638.5293 1365.9180 2.9540 0.0000 35288.7393 -52762.8053 309.1780 -88051.5446 -52586.2751 310.5564 -12251.7513 180.8331 455794.0206 14.6646 17.8647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1652000 WRITING COORDINATES TO DCD FILE AT STEP 1652000 WRITING COORDINATES TO RESTART FILE AT STEP 1652000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1652000 FINISHED WRITING RESTART VELOCITIES SMD 1652100 -19.8538 -6.39499 -10.9866 0 0 -10.8663 PRESSURE: 1652100 -11832.6 174.595 829.512 174.595 -11989 13.4072 827.894 43.3008 -13604.6 GPRESSURE: 1652100 567.293 34.467 586.696 211.467 470.098 156.316 673.751 6.01849 -1268.79 PRESSAVG: 1652100 681.021 76.443 195.032 76.443 421.109 -9.26974 198.118 20.8373 -1036.49 GPRESSAVG: 1652100 671.843 75.3523 200.782 72.4842 417.259 -18.2991 187.02 35.7835 -1040.32 ENERGY: 1652100 6411.7031 12346.3314 5002.3419 246.5793 -113453.4679 1160.5159 2.4293 0.0000 35543.0050 -52740.5620 311.4057 -88283.5670 -52552.6941 310.9781 -12475.4101 -77.1341 456250.1189 21.8808 16.2610 SMD 1652200 -19.895 -6.51563 -10.8973 0 0 -17.1396 PRESSURE: 1652200 -12439.5 -106.568 511.707 -106.568 -12013.3 16.5068 518.014 46.1957 -13364.5 GPRESSURE: 1652200 327.172 122.934 201.65 -4.15341 547.12 118.331 345.161 -67.5719 -1194.05 PRESSAVG: 1652200 515.282 24.2847 197.101 24.2847 471.628 42.2602 194.358 74.4367 -1012 GPRESSAVG: 1652200 518.92 21.5941 192.286 25.61 472.707 43.2554 189.945 65.4561 -1017.74 ENERGY: 1652200 6411.6266 12341.5831 5021.9141 266.3596 -113531.5193 1384.4087 2.5695 0.0000 35284.3198 -52818.7379 309.1393 -88103.0577 -52635.3857 311.0232 -12605.7653 -106.5845 456764.5198 -8.3636 -8.7042 LDB: ============= START OF LOAD BALANCING ============== 38486.1 LDB: ============== END OF LOAD BALANCING =============== 38486.1 SMD 1652300 -20.4336 -6.77666 -10.8812 0 0 -18.3279 PRESSURE: 1652300 -12569.5 -230.726 313.122 -230.726 -11115.3 186.066 303.293 209.644 -12806.6 GPRESSURE: 1652300 202.987 -324.038 179.752 -156.865 834.804 5.01642 26.27 170.831 -856.008 PRESSAVG: 1652300 527.221 13.3118 121.258 13.3118 564.845 78.9852 123.233 102.543 -1053.7 GPRESSAVG: 1652300 526.075 14.1855 117.957 14.8517 559.05 78.6387 135.436 92.3238 -1043.84 ENERGY: 1652300 6447.1584 12177.3017 5025.1371 239.0588 -113656.7034 1367.2630 1.8486 0.0000 35672.6864 -52726.2494 312.5419 -88398.9359 -52550.0615 310.6623 -12163.7811 60.5945 455885.6774 12.7896 13.7626 LDB: ============= START OF LOAD BALANCING ============== 38488.4 LDB: TIME 38488.4 LOAD: AVG 1.53562 MAX 1.59885 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2519 LDB: TIME 38488.4 LOAD: AVG 1.53562 MAX 1.59885 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2519 LDB: ============== END OF LOAD BALANCING =============== 38488.4 SMD 1652400 -20.4415 -6.77629 -10.8273 0 0 -22.1426 PRESSURE: 1652400 -11755.7 -32.792 1.07625 -32.792 -11100.4 196.08 -1.26523 227.969 -13038.1 GPRESSURE: 1652400 736.622 -22.3068 101.612 -48.3173 827.778 214.979 -204.627 128.913 -896.153 PRESSAVG: 1652400 438.007 65.6529 134.549 65.6529 524.943 28.9465 131.195 55.067 -969.958 GPRESSAVG: 1652400 436.117 70.5733 133.778 65.7893 515.329 35.52 124.305 74.0961 -975.666 ENERGY: 1652400 6357.7703 12208.7870 5083.3134 238.2386 -113780.3606 1553.7166 3.7662 0.0000 35579.4151 -52755.3532 311.7247 -88334.7683 -52563.7315 311.4415 -11964.7194 222.7490 455879.4682 -2.3362 -8.0734 SMD 1652500 -20.0338 -7.20469 -10.4266 0 0 -50.0499 PRESSURE: 1652500 -12013.4 -212.737 -236.727 -212.737 -11690.8 -91.1169 -235.527 -67.6422 -13341.1 GPRESSURE: 1652500 244.164 -110.054 -165.483 -143.432 438.887 29.363 -147.581 13.8924 -1460.83 PRESSAVG: 1652500 535.611 15.7551 175.513 15.7551 615.059 56.5351 175.742 87.2578 -1148.04 GPRESSAVG: 1652500 534.145 10.0697 181.093 18.181 617.874 56.1252 174.729 74.937 -1144.34 ENERGY: 1652500 6362.8021 12292.9442 5067.3122 253.1581 -113381.5096 1125.9900 3.4544 0.0000 35430.2221 -52845.6266 310.4176 -88275.8487 -52648.2792 310.6342 -12348.4320 -259.2601 456305.4340 0.8778 2.5604 SMD 1652600 -19.8784 -6.88891 -10.637 0 0 -35.5012 PRESSURE: 1652600 -11704.6 23.8636 170.322 23.8636 -11325.5 -91.656 177.4 -67.7627 -13177.1 GPRESSURE: 1652600 433.751 -24.3548 124.792 109.524 503.075 5.6308 81.0884 211.79 -1315.68 PRESSAVG: 1652600 451.702 20.1178 100.535 20.1178 601.26 94.7623 105.592 114.02 -1013.82 GPRESSAVG: 1652600 451.945 28.2309 97.3694 2.50245 608.642 87.4166 115.115 112.112 -1023.47 ENERGY: 1652600 6400.9138 12286.0388 5048.2461 245.1513 -113825.1202 1399.8448 3.6107 0.0000 35524.6922 -52916.6225 311.2453 -88441.3147 -52729.7552 310.2340 -12069.0858 -126.2856 454945.3358 13.0466 12.3715 SMD 1652700 -19.9948 -7.20571 -11.3619 0 -0 14.7931 PRESSURE: 1652700 -11772 -266.494 -265.181 -266.494 -11187.8 -172.94 -268.979 -152.699 -12730.8 GPRESSURE: 1652700 446.609 -320.804 -145.317 -217.574 590.109 -101.98 -100.625 -85.7491 -838.235 PRESSAVG: 1652700 418.783 46.3634 92.5311 46.3634 498.698 8.25492 93.9206 28.8422 -996.659 GPRESSAVG: 1652700 427.874 45.5112 93.4686 65.5466 493.404 14.7074 93.031 33.1301 -989.048 ENERGY: 1652700 6375.9949 12228.8339 5000.8682 251.7491 -113487.6670 1314.7449 2.3603 0.0000 35422.3296 -52890.7862 310.3484 -88313.1158 -52693.9825 310.1062 -11896.8848 66.1613 455670.7747 -26.3922 -22.5901 SMD 1652800 -20.0938 -6.87086 -11.0667 0 0 -5.79015 PRESSURE: 1652800 -12196.6 435.607 22.6808 435.607 -12149.9 -168.352 19.036 -144.756 -13024.3 GPRESSURE: 1652800 578.195 327.365 150.359 268.938 311.106 -96.7328 174.356 -161.01 -849.345 PRESSAVG: 1652800 486.684 40.9379 49.4885 40.9379 400.628 -75.0607 45.9251 -52.4473 -918.52 GPRESSAVG: 1652800 495.17 33.9233 48.1993 31.3182 415.574 -83.3998 44.7606 -50.4376 -920.309 ENERGY: 1652800 6407.6477 12336.0273 4896.2774 262.5521 -113668.9247 1377.4992 1.5726 0.0000 35418.6270 -52968.7214 310.3160 -88387.3485 -52779.7373 310.1359 -12456.9237 13.3186 455032.8476 -10.4027 -3.1884 SMD 1652900 -19.6277 -6.72578 -11.0351 0 0 -8.05175 PRESSURE: 1652900 -11927.1 346.837 244.561 346.837 -11957.6 -147.376 238.837 -129.559 -12591.4 GPRESSURE: 1652900 843.506 149.662 56.7479 311.342 368.54 -115.603 136.058 -128.845 -718.33 PRESSAVG: 1652900 465.332 70.6011 105.212 70.6011 450.743 -70.4983 101.92 -50.8865 -859.1 GPRESSAVG: 1652900 456.229 70.2384 109.616 69.188 449.391 -66.6149 100.513 -44.0647 -856.209 ENERGY: 1652900 6357.3716 12404.4064 4992.8070 234.8397 -113662.3780 1360.8669 1.7616 0.0000 35259.2423 -53051.0824 308.9196 -88310.3247 -52860.8276 310.4554 -12158.6645 164.5719 455850.8392 18.9918 16.4704 SMD 1653000 -19.4422 -6.75788 -10.7186 0 0 -30.1089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1653000 -11836.4 -232.126 192.616 -232.126 -11621.1 -39.1372 200.296 -22.6345 -12588.1 GPRESSURE: 1653000 804.662 -83.3554 100.327 94.8535 594.339 -44.2695 49.3056 -40.0282 -783.602 PRESSAVG: 1653000 547.077 131.761 32.5805 131.761 332.538 -21.315 36.0095 -5.53841 -978.615 GPRESSAVG: 1653000 543.972 134.31 30.0758 131.489 320.344 -19.0972 29.2129 -4.91256 -979.993 TIMING: 1653000 CPU: 38460.3, 0.0232917/step Wall: 38460.3, 0.0232917/step, 28.1247 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1653000 6293.4525 12259.0790 5053.0392 240.9236 -113565.0370 1364.1137 2.3840 0.0000 35259.7424 -53092.3027 308.9239 -88352.0450 -52895.5387 309.1908 -12015.2064 205.1333 456136.5873 -32.9997 -38.5591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1653000 WRITING COORDINATES TO DCD FILE AT STEP 1653000 WRITING COORDINATES TO RESTART FILE AT STEP 1653000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1653000 FINISHED WRITING RESTART VELOCITIES SMD 1653100 -19.678 -6.53254 -10.8277 0 0 -22.5998 PRESSURE: 1653100 -12481.7 84.6565 458.781 84.6565 -12009.4 100.675 456.056 122.251 -13302.6 GPRESSURE: 1653100 164.763 82.6346 309.003 171.727 154.244 -105.378 136.708 -173.323 -1319.95 PRESSAVG: 1653100 403.091 76.2031 48.9755 76.2031 434.751 -58.1364 50.9391 -37.3072 -838.638 GPRESSAVG: 1653100 401.158 82.4413 52.329 84.9764 430.225 -61.2671 59.0432 -42.5636 -832.997 ENERGY: 1653100 6265.7372 12225.9403 5051.6382 239.4658 -113661.8395 1281.1028 2.5588 0.0000 35576.8212 -53018.5753 311.7020 -88595.3965 -52824.7184 309.6379 -12597.9084 -333.6474 455375.0183 -0.2654 -0.5381 SMD 1653200 -19.8316 -7.02354 -10.7673 0 0 -26.8688 PRESSURE: 1653200 -12182.1 48.0839 -212.244 48.0839 -11909.7 353.235 -214.805 383.306 -12569 GPRESSURE: 1653200 224.9 67.8757 -305.753 26.8194 247.875 321.688 -171.64 335.383 -805.571 PRESSAVG: 1653200 442.225 38.9012 -34.4234 38.9012 443.446 20.2515 -37.5777 42.5135 -979.069 GPRESSAVG: 1653200 441.849 24.4352 -35.7404 39.8439 457.768 21.3729 -37.9972 44.9383 -990.393 ENERGY: 1653200 6381.3708 12289.8385 5053.1237 264.4252 -113660.8224 1354.7925 2.6929 0.0000 35331.0683 -52983.5104 309.5488 -88314.5787 -52804.0188 310.3844 -12220.2479 -110.9321 454997.4199 -31.1326 -30.2588 SMD 1653300 -20.2397 -6.9677 -10.4451 0 0 -49.3205 PRESSURE: 1653300 -12108.4 -96.7535 -95.4307 -96.7535 -11374.7 419.637 -107.374 446.043 -13344.3 GPRESSURE: 1653300 416.956 -64.0487 6.95328 -178.279 655.956 318.214 136.061 136.429 -1299.28 PRESSAVG: 1653300 485.704 80.0662 -23.5962 80.0662 557.521 30.1453 -30.9935 54.9574 -1007.85 GPRESSAVG: 1653300 478.553 80.0156 -25.8033 70.1626 551.21 30.6247 -37.3955 55.1911 -998.669 ENERGY: 1653300 6449.4834 12254.6990 5045.2758 245.2859 -113593.6494 1217.3410 2.3649 0.0000 35454.3774 -52924.8219 310.6292 -88379.1993 -52737.2937 309.8016 -12275.7830 -75.4573 456077.1322 11.7915 10.3648 SMD 1653400 -20.0021 -6.94982 -10.9006 0 0 -17.7473 PRESSURE: 1653400 -11888.7 100.108 -654.488 100.108 -11836 366.495 -671.415 388.93 -13803.7 GPRESSURE: 1653400 444.312 80.3555 -418.313 -48.5999 239.102 120.571 -563.018 228.483 -1745.38 PRESSAVG: 1653400 643.724 126.473 -30.7349 126.473 422.457 -33.1048 -46.7043 -6.48527 -1099.24 GPRESSAVG: 1653400 645.811 139.65 -27.0863 120.243 423.222 -30.4117 -38.6195 -14.1585 -1098.45 ENERGY: 1653400 6457.0524 12311.8974 5051.1014 247.6041 -113516.2203 1299.3362 4.2225 0.0000 35299.3410 -52845.6651 309.2709 -88145.0061 -52660.4031 310.2557 -12509.4662 -353.9874 456179.6319 -11.0206 -9.8058 SMD 1653500 -19.729 -6.68878 -10.6251 0 0 -36.9535 PRESSURE: 1653500 -11987.3 71.2643 -26.1504 71.2643 -12368.8 -452.889 -33.9724 -441.203 -13193.4 GPRESSURE: 1653500 408.327 110.324 230.413 63.934 98.8429 -321.029 24.4159 -217.984 -993.023 PRESSAVG: 1653500 631.188 120.883 -59.5431 120.883 528.993 -43.2329 -72.7496 -24.8762 -1131.8 GPRESSAVG: 1653500 637.668 115.25 -63.679 138.691 536.83 -52.3886 -76.1428 -9.50788 -1137.23 ENERGY: 1653500 6449.1594 12527.6237 5049.9205 228.0442 -113553.8373 1269.6751 2.4957 0.0000 35175.8433 -52851.0753 308.1889 -88026.9186 -52664.8827 310.4928 -12516.5246 -161.9509 456075.5718 9.4589 12.4214 SMD 1653600 -19.5593 -6.61038 -10.811 0 0 -24.1099 PRESSURE: 1653600 -11672.6 20.4782 -100.134 20.4782 -12260 14.6596 -118.285 28.0248 -12898.7 GPRESSURE: 1653600 588.037 -116.413 46.2226 4.02182 133.047 132.944 -102.761 -62.9962 -723.607 PRESSAVG: 1653600 559.289 115.436 113.556 115.436 421.995 -4.87457 99.2499 6.86684 -1031.47 GPRESSAVG: 1653600 555.46 121.599 113.536 108.96 410.433 10.3474 98.3217 -5.98655 -1021.95 ENERGY: 1653600 6416.1198 12353.2736 5098.8092 247.9991 -113454.2076 1311.8853 2.6584 0.0000 35262.0237 -52761.4386 308.9439 -88023.4623 -52573.4393 310.4929 -12277.0758 -0.8410 456242.4457 -16.7274 -18.6868 SMD 1653700 -19.8531 -6.90936 -10.8727 0 0 -19.8922 PRESSURE: 1653700 -11522 218.128 -210.433 218.128 -11395.7 -100.851 -239.114 -81.2244 -12953.1 GPRESSURE: 1653700 705.396 277.12 28.5985 133.038 546.398 -155.038 -177.56 -59.6404 -911.686 PRESSAVG: 1653700 606.509 98.0298 -16.8254 98.0298 400.939 -60.0206 -37.4941 -42.7454 -970.637 GPRESSAVG: 1653700 604.474 100.763 -12.0865 106.387 401.519 -63.6332 -39.523 -49.0853 -973.412 ENERGY: 1653700 6441.5537 12347.3423 5088.1974 235.2577 -113621.9986 1460.5239 3.2559 0.0000 35314.4347 -52731.4330 309.4031 -88045.8677 -52544.4768 310.0814 -11956.8989 113.3692 455463.0022 12.2702 10.8601 SMD 1653800 -19.887 -7.6142 -10.4082 0 0 -52.2352 PRESSURE: 1653800 -11372 -0.467169 -294.921 -0.467169 -11679.3 238.456 -318.581 259.417 -12845.6 GPRESSURE: 1653800 545.936 11.3692 -231.715 -86.7308 480.904 288.363 -104.91 98.2979 -941.294 PRESSAVG: 1653800 617.27 141.88 1.43829 141.88 397.963 -8.01466 -24.9472 14.3338 -957.808 GPRESSAVG: 1653800 618.976 131.076 -1.46887 142.289 396.276 -8.69878 -23.6299 18.8383 -959.794 ENERGY: 1653800 6390.6586 12304.0614 5045.5757 234.8816 -113447.0981 1306.0468 2.6135 0.0000 35452.8050 -52710.4555 310.6154 -88163.2606 -52516.3936 310.4559 -11965.6576 28.5153 457479.8525 19.1418 18.4862 SMD 1653900 -20.4107 -7.31627 -10.4754 0 0 -47.6354 PRESSURE: 1653900 -11994.1 -27.5732 -346.993 -27.5732 -11988.6 -61.115 -362.828 -39.4189 -13459.9 GPRESSURE: 1653900 270.933 13.8903 -228.122 -43.6124 70.2971 -13.2109 -105.962 92.7092 -1421.85 PRESSAVG: 1653900 541.952 60.0009 -14.3229 60.0009 521.866 -13.7773 -31.5648 4.37091 -1081.34 GPRESSAVG: 1653900 538.601 66.0641 -16.3366 50.4387 524.567 -25.3625 -27.088 13.7356 -1078.23 ENERGY: 1653900 6501.6703 12330.3184 5006.4905 243.8531 -113453.9449 1170.1728 2.5861 0.0000 35458.6442 -52740.2095 310.6666 -88198.8536 -52550.8375 310.5949 -12480.8796 -360.2071 457226.3140 -5.8419 -5.0197 SMD 1654000 -20.241 -6.83548 -11.1937 0 -0 2.20327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1654000 -11910.4 11.6339 5.86603 11.6339 -11403.5 -16.0415 -17.0869 6.95734 -13425.6 GPRESSURE: 1654000 484.235 121.54 7.6603 155.253 760.49 78.1527 72.3628 65.9581 -1229.32 PRESSAVG: 1654000 643.361 42.9556 23.5404 42.9556 526.705 33.7173 3.48815 54.739 -1065.19 GPRESSAVG: 1654000 650.925 39.9875 16.0867 44.0443 529.413 44.8354 3.61258 48.4039 -1071.51 TIMING: 1654000 CPU: 38483.7, 0.02343/step Wall: 38483.7, 0.02343/step, 28.2852 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1654000 6440.8690 12414.8774 5098.4977 243.0483 -113585.6649 1415.7381 1.8722 0.0000 35230.6958 -52740.0663 308.6694 -87970.7621 -52556.3036 310.9607 -12246.4965 5.1358 456413.0454 34.9596 36.2762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1654000 WRITING COORDINATES TO DCD FILE AT STEP 1654000 WRITING COORDINATES TO RESTART FILE AT STEP 1654000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1654000 FINISHED WRITING RESTART VELOCITIES SMD 1654100 -20.2418 -7.28256 -10.545 0 0 -42.9394 PRESSURE: 1654100 -11529.7 -202.352 -180.418 -202.352 -11520.9 276.364 -201.755 291.125 -13185.5 GPRESSURE: 1654100 932.224 -185.958 -264.286 -225.144 666.93 87.5386 -222.768 234.646 -927.113 PRESSAVG: 1654100 686.868 34.3425 -52.0583 34.3425 403.193 -28.9187 -72.5156 -9.93997 -1097.63 GPRESSAVG: 1654100 689.764 39.434 -40.9283 30.9133 402.353 -28.8173 -67.6366 -10.0859 -1099.31 ENERGY: 1654100 6372.3042 12242.0641 5097.6896 246.5574 -113745.8582 1534.4093 1.7885 0.0000 35439.8053 -52811.2399 310.5015 -88251.0452 -52620.8126 310.5289 -12078.6982 224.0137 456541.8572 -2.5236 -2.3970 SMD 1654200 -20.0926 -7.05424 -10.3862 0 0 -54.0392 PRESSURE: 1654200 -12059.3 94.6251 249.983 94.6251 -11949.1 75.649 228.286 96.9698 -13538.8 GPRESSURE: 1654200 244.94 69.1458 158.806 -143.405 286.685 -7.57287 124.161 -159.216 -1527.88 PRESSAVG: 1654200 531.25 5.44714 44.7731 5.44714 467.706 63.5481 27.3373 82.1791 -1047.31 GPRESSAVG: 1654200 526.746 -4.84077 43.5028 11.1323 472.559 57.9676 27.371 74.8461 -1053.82 ENERGY: 1654200 6405.8692 12254.2025 5017.4458 257.5899 -113260.7108 1165.2878 2.3694 0.0000 35349.3327 -52808.6136 309.7089 -88157.9462 -52619.2312 308.9930 -12515.7635 -332.0865 457367.0380 -16.1187 -18.1714 SMD 1654300 -20.5405 -7.06461 -10.9335 0 0 -16.0865 PRESSURE: 1654300 -11653.4 23.8283 99.7793 23.8283 -11585.2 -87.6952 84.4763 -72.52 -13279 GPRESSURE: 1654300 746.161 56.4134 55.6857 -117.175 469.742 -21.8238 239.034 -182.436 -1153.85 PRESSAVG: 1654300 617.73 8.38649 54.2218 8.38649 501.694 -81.0056 35.8419 -61.9767 -1037.84 GPRESSAVG: 1654300 610.943 14.0927 53.0799 1.33218 499.778 -77.1887 39.9921 -68.341 -1027.77 ENERGY: 1654300 6445.9774 12232.3584 5063.9074 261.1081 -113627.5720 1394.3368 3.2189 0.0000 35459.7754 -52766.8897 310.6765 -88226.6652 -52569.6183 310.0491 -12172.5421 20.6848 457358.9527 27.1938 27.6520 SMD 1654400 -20.9776 -7.34965 -10.8817 0 0 -19.7524 PRESSURE: 1654400 -11912.5 -171.446 311.512 -171.446 -11759.7 59.9626 291.505 68.4091 -13110.2 GPRESSURE: 1654400 357.599 -57.9067 260.119 133.913 381.591 33.7596 206.887 8.67149 -1280.23 PRESSAVG: 1654400 577.333 42.09 129.104 42.09 447.904 41.3359 107.296 54.1373 -1058.48 GPRESSAVG: 1654400 585.146 32.0524 132.122 50.9941 442.892 46.1219 92.5185 71.5242 -1058.27 ENERGY: 1654400 6350.9578 12317.4534 4990.8037 245.0828 -113266.2139 1131.6644 3.9639 0.0000 35470.8343 -52755.4535 310.7734 -88226.2878 -52561.4523 310.3951 -12260.7939 -180.3465 458061.0031 -11.0803 -10.0764 SMD 1654500 -20.7811 -7.18794 -10.9855 0 0 -12.6119 PRESSURE: 1654500 -11047.1 -10.242 270.938 -10.242 -11426.7 -39.3479 250.207 -29.3271 -12423 GPRESSURE: 1654500 830.62 144 225.691 64.2631 519.43 26.5431 160.568 16.8369 -920.686 PRESSAVG: 1654500 617.079 -35.2365 31.2979 -35.2365 349.004 72.2506 14.2197 79.6489 -986.875 GPRESSAVG: 1654500 617.54 -28.493 28.0884 -36.6928 349.711 64.1385 12.8013 76.3353 -997.081 ENERGY: 1654500 6390.3446 12363.3597 4996.4358 245.3243 -113495.9662 1424.6518 2.7169 0.0000 35263.0850 -52810.0482 308.9532 -88073.1331 -52615.9422 309.8754 -11632.2753 143.1209 457688.3468 -6.9307 -9.9436 SMD 1654600 -20.4739 -6.90569 -10.7292 0 0 -30.4889 PRESSURE: 1654600 -11436.4 -40.7882 62.3134 -40.7882 -11310.2 247.074 43.9156 261.841 -13391.8 GPRESSURE: 1654600 543.228 -126.146 155.497 -23.9141 679.093 68.6076 -55.5465 93.5141 -1407.11 PRESSAVG: 1654600 615.137 9.37353 90.5624 9.37353 340.943 105.651 71.0893 118.596 -983.267 GPRESSAVG: 1654600 614.901 13.7491 101.116 3.1084 342.914 109.603 76.087 115.157 -974.258 ENERGY: 1654600 6362.6668 12404.5801 5033.3193 252.2880 -112987.0141 980.4541 2.0658 0.0000 35164.8673 -52786.7726 308.0927 -87951.6399 -52599.4532 309.5454 -12046.1100 -61.5964 458400.3091 -9.0622 -5.4812 SMD 1654700 -20.1126 -7.20398 -11.1157 0 0 -3.70069 PRESSURE: 1654700 -11419.4 359.222 100.761 359.222 -11259.6 -111.675 85.5753 -83.8526 -13750.9 GPRESSURE: 1654700 877.285 228.718 35.8791 300.781 825.738 65.024 69.8185 -6.18972 -1320.87 PRESSAVG: 1654700 593.872 111.661 104.117 111.661 457.111 69.0572 86.2091 89.3943 -1067.11 GPRESSAVG: 1654700 594.622 110.841 94.5956 125.026 461.75 64.2359 84.8012 96.139 -1052.36 ENERGY: 1654700 6431.4593 12227.6304 5041.6672 241.3355 -113638.3483 1460.0277 4.1076 0.0000 35354.9280 -52877.1926 309.7579 -88232.1205 -52689.4063 309.4985 -12143.3169 127.3837 456542.3709 -5.3755 1.3379 SMD 1654800 -20.159 -6.70081 -10.9783 0 0 -13.3207 PRESSURE: 1654800 -11697.1 210.642 206.848 210.642 -11833.1 103.872 203.127 126.146 -13327.1 GPRESSURE: 1654800 546.254 108.399 232.982 208.687 269.484 269.501 248.25 245.554 -1287.54 PRESSAVG: 1654800 743.933 172.03 103.145 172.03 474.565 106.095 94.0446 132.427 -1092.73 GPRESSAVG: 1654800 744.701 174.673 105.345 161.328 472.707 108.299 97.7895 133.498 -1102.37 ENERGY: 1654800 6380.3542 12476.2445 5075.1498 261.2397 -113094.8139 939.4892 3.3305 0.0000 35187.4234 -52771.5825 308.2903 -87959.0060 -52589.5110 309.8638 -12285.7794 -157.2676 457888.2520 41.9225 38.3446 SMD 1654900 -19.8176 -6.67778 -10.3529 0 0 -56.8417 PRESSURE: 1654900 -12097.1 76.5115 50.09 76.5115 -11996.9 203.087 46.8772 222.128 -13290.1 GPRESSURE: 1654900 575.625 88.7401 103.017 -72.1997 449.833 289.268 154.249 195.516 -1154.77 PRESSAVG: 1654900 624.915 120.825 157.263 120.825 492.041 178.246 155.316 196.978 -1063.44 GPRESSAVG: 1654900 623.806 109.87 169.033 126.624 488.602 180.379 149.029 195.426 -1072.31 ENERGY: 1654900 6452.1884 12360.2415 4998.5960 254.1315 -113472.5377 1279.6256 1.8044 0.0000 35329.6564 -52796.2939 309.5365 -88125.9503 -52612.0407 309.9529 -12461.3546 -43.1046 458055.7749 17.8394 13.3648 SMD 1655000 -19.7485 -6.82538 -10.1421 0 0 -71.5581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1655000 -12098.5 86.1068 256.438 86.1068 -12333.3 155.233 254.258 173.815 -13146.9 GPRESSURE: 1655000 530.051 206.29 340.546 170.806 88.1554 244.38 234.162 397.477 -766.51 PRESSAVG: 1655000 647.664 101.833 166.13 101.833 440.475 83.0102 161.136 103.199 -1008.93 GPRESSAVG: 1655000 643.559 117.675 151.908 105.517 440.362 85.8304 157.723 103.6 -1015.55 TIMING: 1655000 CPU: 38507.1, 0.02335/step Wall: 38507.1, 0.02335/step, 28.1822 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1655000 6323.0522 12314.8449 5019.6645 263.5216 -113563.6123 1308.9795 1.4656 0.0000 35520.4039 -52811.6802 311.2077 -88332.0841 -52623.1212 310.6038 -12526.2400 -49.4348 457707.0461 26.4026 22.7913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1655000 WRITING COORDINATES TO DCD FILE AT STEP 1655000 WRITING COORDINATES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART VELOCITIES SMD 1655100 -20.2025 -6.76313 -10.5628 0 0 -42.3973 PRESSURE: 1655100 -11902.5 188.051 169.879 188.051 -11683.8 418.625 170.215 437.33 -13155.4 GPRESSURE: 1655100 598.291 72.6503 338.295 99.4501 228.681 501.452 -65.38 376.645 -1088.83 PRESSAVG: 1655100 526.593 61.6921 99.2492 61.6921 456.779 152.779 96.2842 172.961 -1044.84 GPRESSAVG: 1655100 525.389 61.6053 89.5699 73.9561 450.457 143.223 103.782 166.164 -1039.9 ENERGY: 1655100 6454.4352 12360.7143 5081.6315 254.1041 -113576.9302 1360.0932 2.1399 0.0000 35170.6630 -52893.1490 308.1435 -88063.8120 -52713.6699 310.1784 -12247.2072 -87.2855 457644.9384 -20.4887 -21.3518 SMD 1655200 -20.5953 -6.8016 -11.055 0 0 -8.2697 PRESSURE: 1655200 -11390.9 347.316 16.7412 347.316 -11451.3 79.9726 -3.55086 100.741 -12415.8 GPRESSURE: 1655200 647.18 222.337 49.9364 144.211 494.189 46.6801 -88.7581 61.6615 -603.35 PRESSAVG: 1655200 487.856 45.9026 103.083 45.9026 537.581 125.503 92.4451 143.856 -989.531 GPRESSAVG: 1655200 488.591 35.1018 121.295 27.9607 546.95 122.026 80.3906 146.022 -999.163 ENERGY: 1655200 6350.1806 12349.0827 5070.6762 245.7310 -113745.0538 1519.7961 3.4250 0.0000 35337.4894 -52868.6728 309.6051 -88206.1621 -52678.1169 310.3794 -11752.6890 179.3396 456387.5768 11.9686 12.1260 SMD 1655300 -20.5412 -6.81979 -11.1393 0 0 -2.48123 PRESSURE: 1655300 -11636.4 31.7951 145.111 31.7951 -11920.3 54.0366 129.981 73.6487 -13850.7 GPRESSURE: 1655300 166.063 187.537 149.635 55.2713 -158.124 -132.3 132.955 -7.91018 -1717.65 PRESSAVG: 1655300 557.393 108.546 112.328 108.546 548.877 56.5621 92.8412 77.2154 -1055.05 GPRESSAVG: 1655300 555.018 115.72 106.006 114.322 551.994 59.5026 96.9678 80.1974 -1038.85 ENERGY: 1655300 6426.5154 12334.3718 5032.0785 251.3080 -113420.6012 1193.0999 3.0877 0.0000 35355.6748 -52824.4651 309.7644 -88180.1399 -52635.8447 310.0643 -12469.1127 -569.9048 456604.1976 17.0743 22.7219 SMD 1655400 -19.9923 -7.1556 -11.0533 0 0 -8.52722 PRESSURE: 1655400 -10830 -185.919 -351.087 -185.919 -10360.4 177.986 -358.961 197.972 -12747.6 GPRESSURE: 1655400 1199.82 60.3339 -344.124 -48.0192 1582.19 130.801 -282.58 -7.25908 -489.446 PRESSAVG: 1655400 608.009 66.0581 -6.22936 66.0581 522.792 126.845 -23.5635 149.074 -1235.42 GPRESSAVG: 1655400 606.988 68.307 2.04437 60.2551 516.551 127.41 -22.7451 152.174 -1224.27 ENERGY: 1655400 6380.7570 12254.6011 5027.1602 245.9400 -113804.4023 1525.9634 2.8318 0.0000 35527.3705 -52839.7782 311.2687 -88367.1487 -52652.5483 310.6000 -11312.6429 764.1858 455142.4225 -34.8743 -33.5780 SMD 1655500 -20.0434 -7.15348 -10.8737 0 0 -21.0726 PRESSURE: 1655500 -11234 -57.7923 94.1951 -57.7923 -11709.5 126.592 82.6379 140.191 -13343.3 GPRESSURE: 1655500 902.652 33.5238 104.951 9.81851 636.667 277.207 91.1377 66.7037 -1094.84 PRESSAVG: 1655500 653.28 65.8258 -79.3284 65.8258 513.916 28.0309 -92.8594 44.889 -1120.36 GPRESSAVG: 1655500 662.387 56.1779 -91.7529 73.5667 524.549 40.8463 -87.9116 35.7745 -1129.06 ENERGY: 1655500 6392.6600 12474.5749 5116.2049 229.4395 -113636.1724 1427.7471 2.8986 0.0000 35187.5304 -52805.1171 308.2913 -87992.6476 -52621.5025 310.6825 -12095.5872 148.1608 455776.6381 15.6110 19.2934 SMD 1655600 -20.2593 -6.842 -11.0344 0 0 -9.97849 PRESSURE: 1655600 -11860.7 207.739 -29.9581 207.739 -11888.1 64.6403 -39.3912 75.7382 -14198.8 GPRESSURE: 1655600 572.664 246.55 -92.7403 74.0942 395.432 4.81456 -187.551 1.49313 -1604.12 PRESSAVG: 1655600 661.712 167.939 -60.8659 167.939 584.547 -27.7799 -71.963 -15.723 -1231.44 GPRESSAVG: 1655600 667.133 168.959 -56.4324 159.846 574.987 -39.0705 -75.7672 -1.55018 -1229.26 ENERGY: 1655600 6369.4215 12311.1488 5089.1579 255.5173 -113379.9474 1202.7286 3.5851 0.0000 35368.5497 -52779.8386 309.8772 -88148.3883 -52592.3553 310.4213 -12649.2124 -212.0068 456838.3203 4.9395 4.2850 SMD 1655700 -20.8634 -7.13306 -10.9261 0 0 -17.569 PRESSURE: 1655700 -11990 389.582 -291.147 389.582 -12127.8 154.991 -309.258 163.181 -13445.2 GPRESSURE: 1655700 565.928 180.571 -179.709 39.0882 265.537 126.313 -230.855 52.0887 -1391.76 PRESSAVG: 1655700 677.941 187.504 -12.6804 187.504 566.519 85.7913 -24.4846 97.0133 -1068 GPRESSAVG: 1655700 670.058 192.732 -17.2238 184.824 562.604 82.4212 -23.9942 89.411 -1074.64 ENERGY: 1655700 6372.9480 12366.3626 5096.8668 273.7123 -113379.8711 1208.4342 3.2996 0.0000 35275.3390 -52782.9085 309.0606 -88058.2475 -52595.1039 309.8429 -12521.0187 -186.7657 456518.8758 58.8200 52.6750 SMD 1655800 -21.2661 -7.54843 -10.9473 0 0 -16.1685 PRESSURE: 1655800 -11941.7 25.9096 -46.4587 25.9096 -11715.3 81.1588 -63.693 96.5366 -13364.2 GPRESSURE: 1655800 449.98 64.8643 -71.0675 17.6824 427.474 -80.968 -5.7069 8.25477 -1228.99 PRESSAVG: 1655800 515.954 121.736 67.9945 121.736 605.719 -15.2523 48.8764 -5.00109 -1185.82 GPRESSAVG: 1655800 515.432 124.806 67.0131 125.107 598.712 -24.9081 58.6341 -3.1655 -1190.11 ENERGY: 1655800 6394.8817 12349.2934 5019.0327 248.9053 -113346.7704 1158.2164 1.9215 0.0000 35377.0453 -52797.4741 309.9517 -88174.5194 -52610.7135 310.2121 -12340.3948 -117.1772 457260.6543 -21.3814 -25.3207 SMD 1655900 -21.1131 -7.35976 -10.882 0 0 -20.7762 PRESSURE: 1655900 -11649.8 -175.98 224.854 -175.98 -11548.9 -63.9867 213.972 -50.351 -12756.1 GPRESSURE: 1655900 690.135 28.7035 28.7285 -5.47644 788.457 -341.451 142.152 -93.3486 -739.51 PRESSAVG: 1655900 594.671 70.5621 57.5387 70.5621 493.856 29.3421 43.1236 45.3016 -1039.33 GPRESSAVG: 1655900 600.977 72.7707 65.2595 71.4658 496.722 47.3985 39.32 42.4784 -1042.9 ENERGY: 1655900 6361.1019 12310.9193 5055.9425 239.7643 -113525.9036 1381.4396 1.6064 0.0000 35385.3288 -52789.8008 310.0242 -88175.1296 -52600.3021 310.3112 -11984.9391 246.3607 457547.3921 16.4003 18.2653 SMD 1656000 -21.2382 -7.83718 -10.9079 0 0 -19.0464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1656000 -11343.8 -290.692 124.266 -290.692 -11463.4 23.956 105.006 40.0381 -13089.5 GPRESSURE: 1656000 692.242 -159.607 111.696 -238.138 547.148 -352.806 42.439 -55.2982 -1099.42 PRESSAVG: 1656000 626.174 76.7614 104.412 76.7614 416.15 71.1245 89.0993 86.0574 -1032.54 GPRESSAVG: 1656000 610.983 63.2623 99.4902 77.7777 423.72 60.2995 90.3299 90.2248 -1026.2 TIMING: 1656000 CPU: 38530.4, 0.0233479/step Wall: 38530.4, 0.0233479/step, 28.1731 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1656000 6346.2328 12196.7147 5079.4385 240.3203 -113398.6630 1424.8261 2.2374 0.0000 35349.8890 -52759.0042 309.7137 -88108.8932 -52574.3875 310.9631 -11965.5598 46.6560 457559.7300 3.2610 2.8330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1656000 WRITING COORDINATES TO DCD FILE AT STEP 1656000 WRITING COORDINATES TO RESTART FILE AT STEP 1656000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1656000 FINISHED WRITING RESTART VELOCITIES SMD 1656100 -21.3333 -8.14806 -11.0693 0 0 -7.89773 PRESSURE: 1656100 -11431.1 -42.5933 -143.368 -42.5933 -11789.3 35.8629 -165.655 42.3887 -13207.8 GPRESSURE: 1656100 681.05 97.1291 -31.4202 94.596 198.21 124.149 -144.836 -3.66431 -1129.32 PRESSAVG: 1656100 509.126 48.8779 -10.6983 48.8779 424.093 -6.56145 -29.9889 4.57093 -904.228 GPRESSAVG: 1656100 516.311 51.5465 -6.24712 51.6501 417.915 -3.67161 -42.219 2.36123 -898.846 ENERGY: 1656100 6280.9537 12353.3248 5031.4936 261.4505 -113502.5788 1370.4479 2.8267 0.0000 35416.0959 -52785.9857 310.2938 -88202.0816 -52594.2835 310.5373 -12142.7258 -83.3535 457462.5685 9.6638 11.7935 SMD 1656200 -20.4301 -7.74007 -11.3513 0 -0 11.6265 PRESSURE: 1656200 -11017.3 -300.979 -174.699 -300.979 -11547.4 -15.006 -192.367 -11.4777 -12560.8 GPRESSURE: 1656200 1048.44 -158.415 -203.911 -111.622 590.345 155.75 -35.6931 155.266 -625.915 PRESSAVG: 1656200 500.2 -41.6228 -63.8668 -41.6228 372.676 102.046 -85.8884 103.773 -926.663 GPRESSAVG: 1656200 508.155 -42.1251 -65.0526 -44.8161 382.88 112.951 -93.118 105.547 -935.157 ENERGY: 1656200 6443.3702 12157.6632 5077.3849 240.3431 -113412.4767 1551.8787 2.2902 0.0000 35165.1621 -52774.3843 308.0953 -87939.5463 -52597.1241 309.9380 -11708.5223 337.6230 457782.1878 -17.9293 -14.7075 LDB: ============= START OF LOAD BALANCING ============== 38579.4 LDB: ============== END OF LOAD BALANCING =============== 38579.4 SMD 1656300 -19.6977 -7.4266 -11.3119 0 -0 8.81754 PRESSURE: 1656300 -11282.4 -6.63583 71.049 -6.63583 -11732 45.8031 58.8334 46.5733 -13512.7 GPRESSURE: 1656300 908.671 182.039 -25.3693 91.1582 55.897 308.971 -1.35366 408.429 -1500.24 PRESSAVG: 1656300 610.518 7.6594 2.70171 7.6594 492.914 6.80083 -10.596 6.3972 -1096.77 GPRESSAVG: 1656300 603.103 6.78582 -4.29556 6.56392 493.062 -6.13941 10.0045 14.8039 -1088.48 ENERGY: 1656300 6404.8439 12407.7717 5039.0716 247.4540 -113496.8285 1437.3030 1.1547 0.0000 35141.1776 -52818.0519 307.8851 -87959.2295 -52635.6366 308.7349 -12175.7154 -178.5573 457924.3093 2.2221 2.5623 LDB: ============= START OF LOAD BALANCING ============== 38581.8 LDB: TIME 38581.8 LOAD: AVG 1.5414 MAX 1.58907 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25823 LDB: TIME 38581.8 LOAD: AVG 1.5414 MAX 1.58907 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25823 LDB: ============== END OF LOAD BALANCING =============== 38581.8 SMD 1656400 -19.8913 -7.53667 -11.1098 0 0 -5.29168 PRESSURE: 1656400 -11475.1 267.061 -269.894 267.061 -11063.9 61.9815 -280.63 67.1887 -13244 GPRESSURE: 1656400 710.257 258.168 -377.599 159.572 806.222 156.72 -255.748 284.17 -1058.54 PRESSAVG: 1656400 653.207 99.1448 -51.0288 99.1448 516.817 88.6354 -65.2119 92.6361 -1135 GPRESSAVG: 1656400 656.494 104.588 -43.7163 87.5466 511.845 85.9437 -68.2013 83.1783 -1136.77 ENERGY: 1656400 6375.3814 12224.2065 5040.2178 243.0352 -113551.4421 1450.1141 1.1512 0.0000 35273.4493 -52943.8867 309.0440 -88217.3360 -52766.5657 309.8293 -11927.6859 152.6449 457584.3786 11.6760 10.5216 SMD 1656500 -20.4204 -7.63281 -10.8753 0 0 -21.6592 PRESSURE: 1656500 -11931.7 -231.074 -192.375 -231.074 -11429.2 134.015 -200.929 148.315 -12960.9 GPRESSURE: 1656500 465.036 -141.975 -52.0184 -21.3248 665.633 185.435 -190.509 332.23 -827.869 PRESSAVG: 1656500 567.676 51.5379 -8.59813 51.5379 504.953 49.692 -14.95 58.932 -1116.68 GPRESSAVG: 1656500 562.882 52.1253 -7.66741 67.9185 507.053 55.692 -13.1924 59.131 -1116.51 ENERGY: 1656500 6371.5316 12295.8649 5018.2864 254.3578 -113838.5903 1585.1290 1.1490 0.0000 35297.4558 -53014.8157 309.2544 -88312.2715 -52829.6873 308.9165 -12107.2948 100.9329 457367.6008 -14.6831 -15.5246 SMD 1656600 -20.7968 -7.66717 -10.6486 0 0 -37.4769 PRESSURE: 1656600 -11703.9 -385.709 -199.646 -385.709 -11656.8 62.9878 -209.549 69.1986 -12974.5 GPRESSURE: 1656600 736.091 -194.453 46.9416 -228.674 368.66 -74.6322 -102.356 138.447 -854.304 PRESSAVG: 1656600 585.056 85.4863 50.761 85.4863 525.818 -37.6192 41.1615 -29.2049 -1082.42 GPRESSAVG: 1656600 594.287 84.2862 52.5934 89.275 527.197 -36.1985 36.2544 -40.4932 -1087.23 ENERGY: 1656600 6423.5275 12298.4738 5035.4716 258.7577 -113441.0374 1326.2800 0.7736 0.0000 35097.0956 -53000.6576 307.4989 -88097.7532 -52817.2690 309.6601 -12111.7506 83.4822 457169.5176 9.4839 11.4193 SMD 1656700 -21.0186 -7.18803 -10.356 0 0 -57.8737 PRESSURE: 1656700 -12246.5 -198.35 -235.241 -198.35 -11978 329.008 -249.223 335.372 -13796.7 GPRESSURE: 1656700 287.279 56.2801 -37.0868 -144.228 100.505 442.795 -128.453 357.598 -1380.38 PRESSAVG: 1656700 570.041 58.1179 -14.5312 58.1179 455.994 32.0256 -25.1453 38.5068 -1043.11 GPRESSAVG: 1656700 561.318 59.7457 -21.9462 46.0762 452.215 38.5576 -22.0836 47.9243 -1035.92 ENERGY: 1656700 6354.0181 12317.3352 5060.7685 237.1039 -113463.8298 1149.1544 1.8657 0.0000 35373.5728 -52970.0111 309.9212 -88343.5839 -52783.4810 309.6045 -12673.7121 -330.8648 457365.5740 -5.6923 -7.4637 SMD 1656800 -21.2828 -6.87694 -10.4627 0 0 -50.5317 PRESSURE: 1656800 -11849 -224.959 -137.347 -224.959 -11511.1 138.113 -150.419 154.735 -13429.9 GPRESSURE: 1656800 366.487 95.917 -158.622 -83.3912 493.932 103.085 -104.037 99.2334 -1022.1 PRESSAVG: 1656800 608.993 91.898 -24.1806 91.898 505.022 97.8099 -35.9449 111.131 -1057.55 GPRESSAVG: 1656800 619.065 94.0605 -18.8206 85.443 505.933 102.47 -38.8781 105.474 -1063.29 ENERGY: 1656800 6445.5968 12162.7876 5016.9234 232.4721 -113539.3922 1333.8134 2.5110 0.0000 35287.0971 -53058.1908 309.1636 -88345.2879 -52879.5552 309.5720 -12263.3133 -53.8926 457161.9520 18.8228 20.5694 SMD 1656900 -21.5411 -7.21763 -10.8535 0 0 -23.4474 PRESSURE: 1656900 -12545.7 -157.203 189.558 -157.203 -11787.7 -294.189 177.378 -287.569 -13818.4 GPRESSURE: 1656900 -148.743 -159.016 276.718 -24.9327 406.189 -121.712 196.577 -53.9628 -1275.73 PRESSAVG: 1656900 506.034 -43.4785 7.95813 -43.4785 535.963 -12.8271 -5.95802 0.899642 -1091.35 GPRESSAVG: 1656900 503.662 -47.987 3.79645 -34.1351 544.563 -27.8258 -4.38724 8.62438 -1098.42 ENERGY: 1656900 6363.8268 12229.0061 5024.4926 250.9446 -113616.7034 1172.0071 1.3196 0.0000 35420.0421 -53155.0644 310.3284 -88575.1065 -52964.6998 309.4691 -12717.2792 -339.4263 457152.4489 -16.4521 -16.7328 SMD 1657000 -21.4979 -7.80312 -11.3306 0 -0 9.63144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1657000 -11889.4 495.14 255.337 495.14 -11894.6 -347.577 249.693 -342.167 -12978.4 GPRESSURE: 1657000 590.654 311.194 375.279 295.786 272.407 -194.096 225.65 -153.017 -880.779 PRESSAVG: 1657000 463.5 129.504 37.5935 129.504 509.979 -118.434 26.7607 -110.371 -959.868 GPRESSAVG: 1657000 455.147 120.496 38.5241 127.518 499.728 -105.229 14.1601 -109.305 -956.611 TIMING: 1657000 CPU: 38553.8, 0.0233783/step Wall: 38553.8, 0.0233783/step, 28.2033 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1657000 6430.0510 12398.2312 5001.7522 256.1653 -113559.5318 1291.3101 1.3321 0.0000 34992.2286 -53188.4613 306.5801 -88180.6899 -53009.1597 308.1719 -12254.1396 -5.9060 456012.5495 4.5371 -0.5786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1657000 WRITING COORDINATES TO DCD FILE AT STEP 1657000 WRITING COORDINATES TO RESTART FILE AT STEP 1657000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1657000 FINISHED WRITING RESTART VELOCITIES SMD 1657100 -21.4218 -8.12257 -11.4229 0 -0 15.9727 PRESSURE: 1657100 -11675.8 107.132 -3.60103 107.132 -11645.7 165.661 -13.0216 169.519 -13296.7 GPRESSURE: 1657100 590.866 82.9562 82.8782 106.317 347.26 77.3963 176.661 165.795 -1389.53 PRESSAVG: 1657100 646.231 49.5744 39.7841 49.5744 487.749 43.2049 34.0597 46.5266 -1064.86 GPRESSAVG: 1657100 657.116 56.7628 38.328 49.5466 486.518 27.4017 37.4475 48.4841 -1064.25 ENERGY: 1657100 6388.2105 12329.5249 4994.1150 253.1619 -113782.0647 1377.2571 1.3871 0.0000 35215.9218 -53222.4865 308.5400 -88438.4082 -53033.6831 308.8503 -12206.0633 -150.4694 455170.7394 23.0409 26.4601 SMD 1657200 -21.4782 -7.79177 -11.0874 0 0 -7.40793 PRESSURE: 1657200 -11850.5 -103.664 -105.28 -103.664 -12204.7 97.0411 -116.54 106.017 -12998 GPRESSURE: 1657200 428.004 -1.45403 -143.863 -78.1371 169.68 53.3843 -218.774 35.6757 -1093.31 PRESSAVG: 1657200 721.227 35.7653 45.2704 35.7653 448.621 -26.1762 33.3091 -20.0044 -1133.68 GPRESSAVG: 1657200 717.656 43.3667 43.2746 37.8025 455.731 -23.0959 38.7291 -25.8248 -1128.81 ENERGY: 1657200 6402.4293 12353.8491 4919.4033 254.8727 -113599.9383 1242.4944 1.6754 0.0000 35185.2533 -53239.9607 308.2713 -88425.2141 -53055.6680 308.7531 -12351.0949 -165.2100 455568.7599 12.0544 14.8596 SMD 1657300 -21.5415 -7.15237 -10.6213 0 0 -39.8629 PRESSURE: 1657300 -11481.4 147.794 -61.7881 147.794 -11647 -279.054 -78.8146 -261.819 -12948.2 GPRESSURE: 1657300 1008.97 -53.6836 42.3821 -91.5029 826.565 -298.04 -87.2943 -184.928 -883.646 PRESSAVG: 1657300 666.92 -20.0662 47.4909 -20.0662 390.2 21.6289 32.8348 35.4795 -1074.21 GPRESSAVG: 1657300 663.969 -25.661 53.4441 -23.7669 393.64 27.1106 35.8303 29.8806 -1075.11 ENERGY: 1657300 6401.3603 12469.4519 4996.0667 210.6429 -113997.5084 1588.6617 1.5430 0.0000 35172.2262 -53157.5556 308.1572 -88329.7818 -52970.4843 308.7341 -12025.5458 317.2980 455271.8574 -5.6952 -5.8344 SMD 1657400 -21.7662 -7.44666 -10.8863 0 0 -21.5197 PRESSURE: 1657400 -11476.3 201.106 610.554 201.106 -12095.1 10.424 593.342 36.2777 -13286.6 GPRESSURE: 1657400 883.145 91.0868 513.837 113.79 293.249 55.259 411.67 -46.9945 -1167.54 PRESSAVG: 1657400 613.599 -11.4884 38.0279 -11.4884 468.137 -7.63983 23.494 13.4353 -1053.44 GPRESSAVG: 1657400 619.247 -14.2163 40.9992 -8.50809 453.468 -2.16216 18.3772 11.2916 -1047.53 ENERGY: 1657400 6378.6083 12247.4189 4994.8095 251.6505 -113726.8636 1513.4937 2.4996 0.0000 35247.6470 -53090.7362 308.8180 -88338.3832 -52897.8481 308.7855 -12285.9925 2.9523 456426.8235 9.4310 8.3948 SMD 1657500 -21.3569 -7.57302 -10.5817 0 0 -42.7519 PRESSURE: 1657500 -11472 394.462 158.067 394.462 -11601.6 -131.033 136.132 -119.087 -12941.9 GPRESSURE: 1657500 711.395 13.2457 7.66579 197.847 519.922 54.2553 -12.0514 138.45 -870.886 PRESSAVG: 1657500 690.138 30.8929 18.2061 30.8929 345.501 -20.3436 0.742676 -3.21 -1036.62 GPRESSAVG: 1657500 693.493 28.2604 12.2201 30.8146 343.911 -33.5683 5.39848 3.81185 -1042.4 ENERGY: 1657500 6345.6903 12286.6190 5037.0787 249.6477 -113862.2271 1608.2716 1.6799 0.0000 35221.7982 -53111.4419 308.5915 -88333.2400 -52928.5350 309.1859 -12005.2121 120.1438 456811.2515 -0.3262 -1.6661 SMD 1657600 -20.713 -7.59323 -10.1604 0 0 -72.0944 PRESSURE: 1657600 -11551.8 -222.789 -275.464 -222.789 -11788.3 -0.946301 -292.15 3.92868 -12767.9 GPRESSURE: 1657600 738.108 -200.062 -192.745 39.4995 85.4201 154.554 -275.723 314.325 -741.027 PRESSAVG: 1657600 692.959 -41.8915 97.2712 -41.8915 306.873 -12.6091 75.5013 -2.997 -975.561 GPRESSAVG: 1657600 683.034 -41.1092 97.3711 -36.708 310.814 -3.36056 71.7425 0.193951 -976.238 ENERGY: 1657600 6426.0855 12285.3989 5024.3871 240.5063 -113593.5758 1419.9845 2.7730 0.0000 35112.2098 -53082.2307 307.6313 -88194.4405 -52900.1462 309.1672 -12036.0159 27.5004 456933.3021 8.0901 5.8697 SMD 1657700 -20.319 -7.54956 -9.65938 0 0 -106.971 PRESSURE: 1657700 -11324.4 -445.082 199.082 -445.082 -11639.5 -198.675 195.188 -190.691 -13070.7 GPRESSURE: 1657700 901.563 -133.906 182.228 -224.263 321.052 -224.741 61.322 -114.839 -1070.98 PRESSAVG: 1657700 589.363 -65.5732 91.7677 -65.5732 486.644 -18.7072 79.3493 -11.8894 -1098.88 GPRESSAVG: 1657700 594.949 -56.199 92.3654 -61.6928 484.003 -19.0081 72.0155 -17.6004 -1094.56 ENERGY: 1657700 6368.7506 12276.3728 4996.9208 258.4704 -113368.2367 1219.7565 1.3887 0.0000 35136.8029 -53109.7740 307.8468 -88246.5769 -52922.8123 309.3470 -12011.5295 50.5440 456022.1977 -7.6232 -5.2028 SMD 1657800 -20.7923 -7.30696 -10.0809 0 0 -77.7512 PRESSURE: 1657800 -11487.5 -234.308 -55.2641 -234.308 -11662.7 -108.973 -56.2002 -102.236 -12575.8 GPRESSURE: 1657800 891.87 -11.1557 -39.6489 -16.5627 674.994 21.7879 159.999 -178.132 -352.973 PRESSAVG: 1657800 573.558 -138.668 78.4661 -138.668 352.112 48.41 76.934 54.7076 -993.904 GPRESSAVG: 1657800 581.192 -138.695 80.2833 -149.704 361.18 42.8811 78.216 64.2819 -1001.51 ENERGY: 1657800 6424.1077 12274.8635 5012.1497 246.2783 -113945.5883 1663.6499 1.4622 0.0000 35156.7254 -53166.3515 308.0214 -88323.0769 -52980.9675 308.6036 -11908.6872 404.6305 455589.7485 -22.7448 -19.7111 SMD 1657900 -21.4998 -7.23481 -10.5534 0 0 -44.9915 PRESSURE: 1657900 -11409.8 -563.994 74.9121 -563.994 -12165.2 39.7303 69.5927 35.6397 -13479.6 GPRESSURE: 1657900 1214.97 -246.749 91.0725 -394.882 309.464 140.88 13.0131 8.01158 -1051.05 PRESSAVG: 1657900 613.971 -15.9416 49.842 -15.9416 370.961 -20.4845 48.3255 -17.4018 -1080.08 GPRESSAVG: 1657900 605.866 -11.442 48.4746 -12.8357 376.221 -23.4029 40.5345 -11.1455 -1071.29 ENERGY: 1657900 6379.0983 12247.9240 5042.4159 248.5721 -113708.6540 1483.0072 0.7977 0.0000 35135.9418 -53170.8969 307.8393 -88306.8387 -52982.9958 309.0902 -12351.5292 157.7947 457139.2378 -31.7175 -29.7348 SMD 1658000 -22.4322 -7.32806 -10.4388 0 0 -53.0242 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1658000 -12329.2 -22.6286 100.367 -22.6286 -12385.3 -267.417 86.5197 -271.129 -13873.4 GPRESSURE: 1658000 111.431 127.286 207.774 -55.4043 -261.573 -168.765 31.1106 -28.0136 -1807.61 PRESSAVG: 1658000 636.025 23.5085 125.088 23.5085 488.076 70.7117 117.792 66.6552 -1092.03 GPRESSAVG: 1658000 637.658 11.4763 125.149 17.147 486.577 70.077 131.767 52.5577 -1104.04 TIMING: 1658000 CPU: 38577.1, 0.0233298/step Wall: 38577.1, 0.0233298/step, 28.1384 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1658000 6449.1965 12350.4816 4967.7987 246.7300 -113454.2081 1169.0306 0.7579 0.0000 35019.4248 -53250.7881 306.8184 -88270.2128 -53073.3884 308.8353 -12862.6208 -652.5829 457369.2200 10.6890 6.7328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1658000 WRITING COORDINATES TO DCD FILE AT STEP 1658000 WRITING COORDINATES TO RESTART FILE AT STEP 1658000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1658000 FINISHED WRITING RESTART VELOCITIES SMD 1658100 -22.7024 -7.33583 -9.98518 0 0 -84.6129 PRESSURE: 1658100 -11268.6 53.7332 -243.56 53.7332 -11476.4 -265.57 -252 -252.597 -13537.4 GPRESSURE: 1658100 770.552 207.344 -47.8216 192.378 523.365 -143.034 -240.195 -115.355 -1242.34 PRESSAVG: 1658100 616.782 4.79909 71.1893 4.79909 546.702 26.3577 60.9345 30.5352 -1056.4 GPRESSAVG: 1658100 618.022 7.13472 77.1907 6.78583 531.04 28.3968 56.4854 40.2159 -1059.53 ENERGY: 1658100 6478.8279 12156.2660 5035.1357 260.1762 -113584.2227 1335.7987 1.1053 0.0000 35043.4573 -53273.4556 307.0290 -88316.9130 -53089.5422 307.9870 -12094.1417 17.1928 456526.6522 35.6932 29.8440 SMD 1658200 -22.2249 -7.26577 -9.58922 0 0 -112.194 PRESSURE: 1658200 -11665.3 10.1522 -132.657 10.1522 -11336.4 57.7039 -137.964 82.4326 -14006.8 GPRESSURE: 1658200 715.463 -139.892 -284.707 83.3939 606.099 132.243 -109.296 134.087 -1433.89 PRESSAVG: 1658200 610.571 60.9684 86.0835 60.9684 469.622 18.6178 75.1295 37.3988 -1071.02 GPRESSAVG: 1658200 599.074 60.0475 69.0763 63.6875 480.014 9.32581 80.1537 36.1432 -1061.57 ENERGY: 1658200 6354.9801 12242.5943 4992.1686 248.8060 -113771.7018 1304.2307 2.4375 0.0000 35328.4312 -53298.0533 309.5257 -88626.4846 -53108.0691 308.4691 -12336.1346 -37.4430 456244.4682 3.0579 5.8391 SMD 1658300 -21.9997 -7.66071 -9.72566 0 0 -102.783 PRESSURE: 1658300 -11633.1 299.351 417.435 299.351 -11350 -142.365 418.262 -134.014 -12922 GPRESSURE: 1658300 916.851 258.49 182.433 265.319 669.873 56.4781 311.402 -16.2376 -830.343 PRESSAVG: 1658300 654.941 85.9834 -36.962 85.9834 378.126 88.2844 -38.4252 102.408 -1140.93 GPRESSAVG: 1658300 656.634 82.8046 -33.4938 77.8727 374.749 93.4466 -28.2359 89.0762 -1142.28 ENERGY: 1658300 6344.8377 12257.6551 5041.0527 247.6830 -113814.1706 1516.1768 1.2108 0.0000 35112.9128 -53292.6418 307.6375 -88405.5546 -53106.8686 308.5949 -11968.3862 252.1272 456063.5573 -35.9554 -36.9659 SMD 1658400 -21.5356 -7.58604 -10.128 0 0 -74.8963 PRESSURE: 1658400 -11485.9 347.936 52.5507 347.936 -12086.5 154.163 52.0487 140.728 -13134.6 GPRESSURE: 1658400 657.705 164.225 29.5086 175.833 297.204 131.278 -144.099 121.33 -1085.17 PRESSAVG: 1658400 493.322 136.883 -26.5566 136.883 397.944 60.6571 -26.4252 59.2095 -879.382 GPRESSAVG: 1658400 497.471 142.427 -32.5107 139.061 401.395 73.7283 -24.2879 56.4229 -877.88 ENERGY: 1658400 6413.3573 12192.4263 5036.8726 249.7868 -113951.0554 1501.0456 1.3923 0.0000 35286.0423 -53270.1322 309.1544 -88556.1745 -53088.0526 308.8359 -12235.6686 -43.4202 456032.3077 3.9615 6.9954 SMD 1658500 -21.3299 -7.22264 -10.6707 0 0 -37.2633 PRESSURE: 1658500 -12039.2 293.482 15.0486 293.482 -11842.2 -31.1822 15.7092 -42.3183 -13233.4 GPRESSURE: 1658500 465.137 -138.904 55.1145 11.9096 498.001 -222.961 100.544 -58.434 -1001.13 PRESSAVG: 1658500 553.853 59.8127 26.3555 59.8127 329.226 -26.2637 28.9261 -37.9722 -906.719 GPRESSAVG: 1658500 556.284 60.7549 39.8823 63.3953 336.888 -32.6984 12.8868 -32.8923 -908.583 ENERGY: 1658500 6317.6805 12165.1997 5066.0941 253.4956 -113708.2398 1408.4456 0.8494 0.0000 35132.5481 -53363.9267 307.8095 -88496.4748 -53181.1020 308.6027 -12371.5705 -12.6653 455502.1728 -7.8799 -5.1371 SMD 1658600 -21.6258 -7.33965 -10.3896 0 0 -56.8603 PRESSURE: 1658600 -11442.6 409.517 -266.794 409.517 -12293.4 214.849 -269.198 209.218 -12921.2 GPRESSURE: 1658600 842.396 172.162 -234.524 228.552 203.369 172.463 -324.552 21.3831 -729.142 PRESSAVG: 1658600 550.651 201.739 -53.4745 201.739 383.305 50.4145 -52.2159 39.5998 -980.375 GPRESSAVG: 1658600 543.743 193.632 -70.7345 197.149 374.601 50.2381 -36.682 37.2849 -979.641 ENERGY: 1658600 6376.7115 12172.1610 4986.6099 251.9810 -113584.8133 1135.5643 1.0878 0.0000 35299.4497 -53361.2480 309.2718 -88660.6977 -53179.5495 308.9089 -12219.0527 105.5405 455481.5037 -15.4732 -20.4324 SMD 1658700 -22.1323 -7.61991 -9.69108 0 0 -105.463 PRESSURE: 1658700 -11701.1 71.781 158.437 71.781 -11444.1 -284.002 159.625 -285.832 -12552.9 GPRESSURE: 1658700 276.987 -17.8782 -20.108 -38.1173 452.743 -140.162 153.402 -208.786 -554.582 PRESSAVG: 1658700 516.212 186.532 -14.8129 186.532 476.093 -11.4654 -14.5522 -14.3089 -999.189 GPRESSAVG: 1658700 512.272 194.681 -1.56804 193.244 472.59 -11.4801 -25.5274 -12.0547 -998.136 ENERGY: 1658700 6397.7555 12265.9559 5056.5983 253.5382 -113476.7886 1174.8855 0.9891 0.0000 34922.0521 -53405.0141 305.9653 -88327.0662 -53225.6251 307.6678 -11899.3541 58.3828 456467.3597 -2.2944 -4.4245 SMD 1658800 -22.129 -7.64292 -9.38024 0 0 -127.13 PRESSURE: 1658800 -11555.4 378.396 -229.729 378.396 -10996.5 -387.192 -225.219 -385.106 -12888.5 GPRESSURE: 1658800 440.97 177.064 -284.253 198.406 914.88 -207.122 -137.348 -267.644 -996.036 PRESSAVG: 1658800 515.256 146.53 -15.1703 146.53 543.679 119.763 -7.48958 118.033 -1108.8 GPRESSAVG: 1658800 526.005 141.192 -12.5049 148.417 543.197 123.466 -14.6321 117.806 -1108.95 ENERGY: 1658800 6248.2676 12155.8611 4963.2193 244.9934 -113669.5762 1554.4307 2.3597 0.0000 35034.8472 -53465.5971 306.9535 -88500.4443 -53279.7324 307.2018 -11813.4276 119.9379 456110.6507 -16.6203 -13.2475 SMD 1658900 -21.6114 -7.49783 -9.43823 0 0 -123.171 PRESSURE: 1658900 -11711.4 382.076 -274.68 382.076 -11344.9 -222.259 -269.88 -224.576 -13142.4 GPRESSURE: 1658900 757.676 211.951 -222.964 281.151 631.975 -11.5094 -190.563 -54.0595 -808.201 PRESSAVG: 1658900 589.889 111.981 -56.6903 111.981 498.045 -60.3271 -50.3089 -60.5546 -1134.61 GPRESSAVG: 1658900 589.557 117.454 -54.5125 106.946 501.623 -73.8506 -44.1331 -54.2536 -1137.09 ENERGY: 1658900 6440.0921 12237.3711 5037.9651 260.2857 -113634.9358 1380.0960 2.0608 0.0000 34917.8931 -53359.1719 305.9289 -88277.0650 -53180.2521 307.6995 -12066.2265 193.8167 456063.8799 -15.5571 -15.3020 SMD 1659000 -21.5333 -7.49686 -9.94218 0 0 -88.2258 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1659000 -12313.7 -79.0519 27.1559 -79.0519 -11669.5 -3.49098 20.4883 -11.3518 -13385.2 GPRESSURE: 1659000 644.643 140.942 -99.3959 -12.36 685.524 -125.755 27.4984 -165.248 -729.331 PRESSAVG: 1659000 544.129 63.5576 17.4189 63.5576 572.143 70.6052 17.1363 63.7786 -1035.91 GPRESSAVG: 1659000 551.837 58.489 11.0261 67.4676 574.017 84.201 21.3407 55.6074 -1030.64 TIMING: 1659000 CPU: 38600.4, 0.0232586/step Wall: 38600.4, 0.0232586/step, 28.046 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1659000 6448.1289 12156.6449 5006.8933 233.3335 -113607.9235 1340.8342 0.9485 0.0000 35094.7722 -53326.3679 307.4786 -88421.1400 -53146.4207 307.6360 -12456.1398 200.2787 456304.0312 26.7867 31.7390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1659000 WRITING COORDINATES TO DCD FILE AT STEP 1659000 WRITING COORDINATES TO RESTART FILE AT STEP 1659000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1659000 FINISHED WRITING RESTART VELOCITIES SMD 1659100 -21.4852 -7.39167 -10.3428 0 0 -60.4593 PRESSURE: 1659100 -11913.3 -64.7074 -221.873 -64.7074 -11433.4 -68.244 -231.996 -75.6107 -13009.3 GPRESSURE: 1659100 605.021 247.232 33.4707 112.188 715.026 121.133 -42.4381 -114.179 -946.346 PRESSAVG: 1659100 565.136 130.067 21.8039 130.067 497.559 11.4999 12.1388 3.48435 -1009.29 GPRESSAVG: 1659100 554.521 139.579 26.9925 121.536 486.5 10.0838 8.7664 6.37532 -1002.51 ENERGY: 1659100 6332.7243 12242.6632 5037.1706 267.0852 -113546.8151 1302.5592 1.1953 0.0000 34963.1457 -53400.2717 306.3253 -88363.4173 -53220.6587 308.1299 -12118.6610 124.5672 455557.0793 17.8014 12.8372 SMD 1659200 -21.4758 -6.81831 -10.8254 0 0 -26.9986 PRESSURE: 1659200 -12050 -62.777 -78.2429 -62.777 -11890.8 87.1224 -82.2485 97.1624 -12927.9 GPRESSURE: 1659200 672.119 12.9086 -185.878 -44.3589 451.416 148.878 -83.9429 196.274 -775.668 PRESSAVG: 1659200 577.789 190.758 -7.78625 190.758 409.118 -33.7739 -12.8847 -33.0161 -966.506 GPRESSAVG: 1659200 576.116 190.272 -7.57365 178.615 419.99 -34.333 -13.9846 -29.8188 -972.685 ENERGY: 1659200 6348.8639 12196.3919 5048.3991 249.5762 -113867.8155 1470.5839 1.2777 0.0000 35216.3038 -53336.4190 308.5434 -88552.7227 -53147.5050 308.2145 -12289.5691 115.9556 456110.3740 6.8006 7.8071 SMD 1659300 -22.0508 -6.72354 -10.8439 0 0 -25.783 PRESSURE: 1659300 -11800.4 355.317 49.2575 355.317 -11670.9 133.234 40.4367 142.83 -13295.5 GPRESSURE: 1659300 588.341 197.018 -108.517 176.951 137.606 71.4076 -60.2383 54.2898 -1114.72 PRESSAVG: 1659300 582.162 120.042 76.1663 120.042 365.206 133.292 70.6831 144.26 -930.819 GPRESSAVG: 1659300 584.691 114.274 68.1247 135.87 363.526 134.164 73.8972 141.023 -934.667 ENERGY: 1659300 6249.6915 12224.6580 5042.1192 273.0570 -113326.3655 1121.6628 2.3119 0.0000 35169.9131 -53242.9520 308.1369 -88412.8650 -53054.2696 307.9778 -12255.6248 -129.5911 457464.6779 5.5163 4.5167 SMD 1659400 -22.6499 -6.98094 -10.4301 0 0 -54.606 PRESSURE: 1659400 -11516.6 472.91 -42.6903 472.91 -11409.2 59.8282 -60.2 69.5441 -13239.2 GPRESSURE: 1659400 714.072 280.655 -58.7783 72.2513 743.814 -73.7913 -261.841 84.4689 -1090.58 PRESSAVG: 1659400 660.824 149.593 79.483 149.593 387.518 53.4536 67.0501 65.3613 -993.213 GPRESSAVG: 1659400 667.307 144.523 79.1984 150.515 380.572 53.4647 62.8064 68.2759 -991.427 ENERGY: 1659400 6384.5497 12202.4071 4947.5740 232.5751 -113680.0379 1616.7135 2.4000 0.0000 35046.8651 -53246.9534 307.0588 -88293.8185 -53056.9770 307.9366 -12054.9902 122.4363 456274.7466 18.3763 18.8174 SMD 1659500 -22.324 -6.72515 -10.4805 0 0 -51.1714 PRESSURE: 1659500 -11697.5 298.452 -141.236 298.452 -11815.9 -475.836 -148.326 -469.152 -13007.8 GPRESSURE: 1659500 516.463 85.0244 6.82387 131.88 505.985 -163.069 -268.282 -359.609 -928.989 PRESSAVG: 1659500 679.241 218.407 65.4026 218.407 383.676 13.7134 53.2705 20.8731 -1082.08 GPRESSAVG: 1659500 669.005 218.887 60.8437 214.795 392.571 13.1511 55.2261 20.7242 -1078.59 ENERGY: 1659500 6348.6706 12221.3052 5052.5846 256.5137 -113599.9320 1310.9924 1.2917 0.0000 35182.3357 -53226.2381 308.2457 -88408.5738 -53045.6130 308.6174 -12173.7595 31.1527 455746.2996 -6.3880 -5.6720 SMD 1659600 -21.6457 -6.91435 -11.2704 0 -0 3.63845 PRESSURE: 1659600 -12115.4 241.561 -131.926 241.561 -12394.9 -159.426 -143.978 -155.405 -12882.9 GPRESSURE: 1659600 277.949 193.652 -63.8781 211.733 -32.0533 190.928 -162.976 47.8099 -945.758 PRESSAVG: 1659600 658.199 147.385 -41.6224 147.385 336.368 71.375 -50.191 74.7065 -939.367 GPRESSAVG: 1659600 662.42 151.331 -26.5692 146.531 336.013 77.7704 -56.9895 76.3125 -951.337 ENERGY: 1659600 6455.7905 12158.8150 5024.5662 257.7259 -113593.7180 1174.0726 2.0353 0.0000 35337.4393 -53183.2733 309.6047 -88520.7126 -53002.8588 309.0074 -12464.4331 -233.2874 455206.5590 18.4000 15.6987 SMD 1659700 -21.2229 -7.635 -11.3512 0 -0 9.18476 PRESSURE: 1659700 -11597.8 -27.4579 -64.7031 -27.4579 -12240 -15.6813 -70.1273 -14.4292 -13035.3 GPRESSURE: 1659700 717.77 -52.1765 -103.542 -39.5864 292.212 74.9209 -137.417 159.983 -1007.54 PRESSAVG: 1659700 601.205 -8.67589 11.5518 -8.67589 345.958 139.594 0.978858 143.414 -920.772 GPRESSAVG: 1659700 602.467 -2.76321 2.62934 -3.9518 341.779 132.673 6.40773 144.597 -910.156 ENERGY: 1659700 6346.6948 12124.4583 5071.3611 259.6789 -113590.9523 1412.5396 1.2691 0.0000 35124.9788 -53249.9716 307.7432 -88374.9505 -53064.5880 309.3581 -12291.0570 0.8130 454634.6365 8.7971 11.3633 SMD 1659800 -21.0472 -7.84913 -11.3414 0 -0 8.43166 PRESSURE: 1659800 -12037.1 35.5617 -186.405 35.5617 -12150.2 211.52 -204.89 206.14 -13542.8 GPRESSURE: 1659800 217.198 0.0684806 -30.3787 43.5599 55.8418 136.467 -120.332 191.446 -1379.22 PRESSAVG: 1659800 647.219 55.6124 -31.6969 55.6124 334.032 136.152 -41.8202 132.549 -1018.45 GPRESSAVG: 1659800 645.55 54.2655 -16.7568 53.9618 334.324 124.049 -45.4889 118.061 -1021.17 ENERGY: 1659800 6452.8865 12198.7315 5066.2794 228.2665 -113248.3735 1072.6434 2.0370 0.0000 35045.8938 -53181.6354 307.0503 -88227.5292 -52995.3972 308.5747 -12576.6998 -368.7251 455539.8148 -12.3982 -13.7652 SMD 1659900 -21.0696 -7.19985 -11.4845 0 -0 18.3093 PRESSURE: 1659900 -11149.5 280.784 -45.8123 280.784 -11475.3 -469.61 -51.8818 -471.764 -13188.5 GPRESSURE: 1659900 1116.98 254.648 6.34508 148.559 567.059 -220.1 127.628 -291.612 -1180.28 PRESSAVG: 1659900 657.673 71.5044 44.2669 71.5044 451.248 36.9824 27.7777 33.4296 -1066.86 GPRESSAVG: 1659900 650.522 67.9379 34.6106 70.9955 459.98 47.9307 26.1363 39.9487 -1062.75 ENERGY: 1659900 6354.8185 12120.0079 5011.2944 256.4450 -113460.5170 1236.1538 1.1537 0.0000 35259.6956 -53220.9480 308.9235 -88480.6436 -53028.4959 308.3171 -11937.7493 167.9187 455206.1844 14.0193 15.9189 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1660000 -21.6092 -6.68955 -10.8333 0 0 -27.0084 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1660000 -11252.6 7.55511 163.983 7.55511 -11767.5 -41.5564 151.054 -33.4406 -12795 GPRESSURE: 1660000 875.778 122.032 42.7717 31.3063 310.387 -76.0004 109.741 9.73524 -1054.7 PRESSAVG: 1660000 543.955 151.94 -37.6074 151.94 390.99 41.5371 -42.4423 40.8333 -1097.51 GPRESSAVG: 1660000 548.556 158.044 -54.7401 156.812 381.698 45.4491 -44.3576 48.2504 -1091.77 TIMING: 1660000 CPU: 38623.8, 0.0233914/step Wall: 38623.8, 0.0233914/step, 28.1997 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660000 6414.1895 12366.1105 5057.4103 241.7266 -113489.1377 1236.2565 1.1135 0.0000 35101.7471 -53070.5837 307.5397 -88172.3308 -52887.7288 308.5205 -11938.3638 43.8206 455692.8988 -54.1879 -53.8396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1660000 WRITING COORDINATES TO DCD FILE AT STEP 1660000 WRITING COORDINATES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART VELOCITIES SMD 1660100 -21.9634 -6.63743 -10.4456 0 0 -54.0148 PRESSURE: 1660100 -11854.5 702.382 -300.274 702.382 -11953.4 -63.1783 -313.888 -64.6649 -13044.2 GPRESSURE: 1660100 351.975 372.436 -248.599 441.057 196.891 -192.854 -314.527 -170.835 -1181.45 PRESSAVG: 1660100 712.253 205.471 10.7687 205.471 356.103 90.6832 -1.57587 93.611 -943.734 GPRESSAVG: 1660100 712.913 200.916 26.1175 204.399 360.477 86.4212 -6.33524 91.3922 -945.622 ENERGY: 1660100 6453.3118 12168.2245 5038.3240 246.2889 -113533.0034 1291.7109 2.9060 0.0000 35316.5355 -53015.7018 309.4215 -88332.2373 -52824.1768 308.7219 -12284.0172 -210.8627 456775.4009 41.5406 42.5891 SMD 1660200 -22.3058 -6.84107 -10.7691 0 0 -31.6038 PRESSURE: 1660200 -11317.4 -47.302 -33.2662 -47.302 -11765.2 -274.804 -50.3955 -268.269 -12948 GPRESSURE: 1660200 894.46 -175.03 -11.3114 -135.357 411.755 -152.857 115.8 -25.6382 -695.431 PRESSAVG: 1660200 556.13 126.829 15.274 126.829 338.778 -52.8085 -0.833635 -51.569 -963.722 GPRESSAVG: 1660200 558.946 132.224 9.92719 123.306 337.715 -52.5751 10.9801 -41.2007 -966.578 ENERGY: 1660200 6397.0727 12261.8881 5014.9729 251.5287 -113423.5791 1255.2359 3.7547 0.0000 35191.2149 -53047.9113 308.3235 -88239.1262 -52864.1069 309.6447 -12010.2136 203.5947 456133.3558 -22.9380 -23.3056 LDB: ============= START OF LOAD BALANCING ============== 38672.9 LDB: ============== END OF LOAD BALANCING =============== 38672.9 SMD 1660300 -22.2274 -6.27687 -10.6151 0 0 -42.3774 PRESSURE: 1660300 -12054.7 -84.99 70.6055 -84.99 -12028.6 -267.955 61.9196 -250.891 -13447.7 GPRESSURE: 1660300 446.536 -189.942 265.002 -176.598 263.962 -161.08 -138.23 -168.805 -1190.69 PRESSAVG: 1660300 565.416 67.2918 60.4971 67.2918 490.263 -97.6033 47.8627 -88.1595 -945.46 GPRESSAVG: 1660300 563.022 67.7038 69.2998 62.6416 494.403 -98.7648 45.2776 -91.4212 -946.09 ENERGY: 1660300 6376.4453 12320.1304 4987.5629 242.7986 -113653.3893 1347.6122 3.8113 0.0000 35321.9470 -53053.0817 309.4689 -88375.0287 -52865.0388 309.4728 -12510.3019 -160.0649 456547.9122 36.7396 37.1117 LDB: ============= START OF LOAD BALANCING ============== 38675.2 LDB: TIME 38675.2 LOAD: AVG 1.53411 MAX 1.60358 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25109 LDB: TIME 38675.2 LOAD: AVG 1.53411 MAX 1.60358 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25109 LDB: ============== END OF LOAD BALANCING =============== 38675.2 SMD 1660400 -22.5772 -6.64186 -10.791 0 0 -30.2236 PRESSURE: 1660400 -12306.5 150.52 -154.984 150.52 -11792.2 214.517 -163.035 219.321 -14151.8 GPRESSURE: 1660400 7.60481 8.63821 145.802 -22.031 232.224 232.626 111.714 182.21 -1637.72 PRESSAVG: 1660400 584.391 71.2449 9.95731 71.2449 437.785 -82.2573 -1.54549 -69.3515 -1049.73 GPRESSAVG: 1660400 580.962 68.3362 3.60971 77.7589 430.993 -77.9467 -3.49256 -69.9291 -1051.44 ENERGY: 1660400 6434.4345 12335.7594 5080.3414 256.4683 -113334.3373 1096.6811 2.6310 0.0000 35039.3292 -53088.6924 306.9928 -88128.0215 -52908.0515 309.0927 -12750.1781 -465.9638 457163.3856 -9.1829 -13.1629 SMD 1660500 -22.1111 -6.85061 -11.5262 0 -0 20.7849 PRESSURE: 1660500 -12079.5 95.8543 -277.793 95.8543 -11591.2 -245.981 -282.001 -237.569 -13537 GPRESSURE: 1660500 256.066 134.623 92.7491 -8.22849 577.165 -106.719 -112.432 45.3636 -1208.18 PRESSAVG: 1660500 488.056 74.251 59.7737 74.251 612.025 11.8587 57.5587 15.6988 -1083.94 GPRESSAVG: 1660500 492.835 70.8827 58.7675 83.1659 606.913 7.70137 64.1287 12.9552 -1083.85 ENERGY: 1660500 6424.4223 12261.3510 5053.9660 250.5599 -113309.1144 1171.9034 1.6297 0.0000 35191.6419 -52953.6402 308.3273 -88145.2821 -52769.0197 309.3593 -12402.5495 -124.9844 455974.3876 5.3795 5.2999 SMD 1660600 -21.654 -7.42372 -11.4369 0 -0 14.5111 PRESSURE: 1660600 -11398.3 127.57 -3.532 127.57 -11420.9 -107.709 -13.4247 -103.751 -12981.8 GPRESSURE: 1660600 825.971 14.2615 270.476 103.883 842.927 7.39589 183.257 129.122 -856.651 PRESSAVG: 1660600 656.737 38.869 93.6528 38.869 484.513 -100.684 85.4842 -91.8721 -1144.05 GPRESSAVG: 1660600 655.507 32.9661 95.8184 40.8352 493.788 -97.0571 73.5048 -99.1189 -1141.08 ENERGY: 1660600 6343.7235 12101.8204 5035.7733 248.0511 -113420.8599 1480.7592 1.5170 0.0000 35229.1107 -52980.1047 308.6556 -88209.2154 -52795.3613 309.2879 -11933.6684 270.7487 456437.1330 -0.9327 2.7379 SMD 1660700 -21.7845 -7.71374 -11.0432 0 0 -12.9121 PRESSURE: 1660700 -11297.6 423.463 -12.5031 423.463 -11212.5 -307.481 -26.7733 -297.091 -12763 GPRESSURE: 1660700 834.085 327.276 21.4769 209.29 622.867 -114.218 40.4303 -153.192 -723.39 PRESSAVG: 1660700 609.926 138.604 121.765 138.604 534.89 -100.678 108.265 -93.4126 -1088.44 GPRESSAVG: 1660700 612.061 143.452 118.983 132.061 529.39 -101.283 105.217 -99.9615 -1087.11 ENERGY: 1660700 6362.1096 12196.5713 5037.9154 249.5096 -113684.1376 1483.0973 1.0172 0.0000 35423.6216 -52930.2958 310.3597 -88353.9174 -52738.5627 309.6900 -11757.7227 244.5206 456176.5711 18.7928 18.1121 SMD 1660800 -22.2917 -7.22116 -10.8504 0 0 -26.3773 PRESSURE: 1660800 -11147.2 -70.1111 269.942 -70.1111 -11568.3 -310.376 267.436 -296.787 -13104.1 GPRESSURE: 1660800 938.214 64.0369 224.449 -81.3397 140.526 -226.352 -5.36012 -152.581 -987.459 PRESSAVG: 1660800 757.713 94.5841 17.7714 94.5841 417.362 -138.323 11.0185 -124.692 -1151.82 GPRESSAVG: 1660800 754.94 94.9724 21.0751 88.1476 417.133 -129.628 13.4962 -106.994 -1155.51 ENERGY: 1660800 6378.4360 12305.1594 5051.7608 250.4722 -113280.3949 1064.8687 1.0735 0.0000 35265.7820 -52962.8425 308.9768 -88228.6245 -52781.2753 308.8145 -11939.8635 30.4267 456386.1075 7.7516 5.5200 SMD 1660900 -22.3307 -6.75012 -10.774 0 0 -31.7492 PRESSURE: 1660900 -11505.9 129.842 107.07 129.842 -11783.9 234.137 106.049 248.529 -13326.4 GPRESSURE: 1660900 608.248 4.24825 137.657 42.5492 288.733 89.294 -21.4289 212.113 -1008.03 PRESSAVG: 1660900 688.484 104.817 154.621 104.817 369.703 -113.421 152.767 -99.2678 -1029.16 GPRESSAVG: 1660900 688.942 99.1299 151.953 109.006 369.307 -117.663 153.242 -105.787 -1028.66 ENERGY: 1660900 6391.5718 12272.6892 5052.0487 249.6818 -113647.4424 1266.6406 1.0293 0.0000 35477.8728 -52935.9082 310.8351 -88413.7810 -52745.4309 310.0942 -12205.4141 -37.0177 455446.5496 9.6749 9.8638 SMD 1661000 -22.265 -6.79207 -10.6206 0 0 -42.4795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1661000 -11563.8 -123.77 -12.3796 -123.77 -12063.3 416.651 -15.5386 419.536 -13296.5 GPRESSURE: 1661000 850.263 97.5107 -5.79192 -114.043 298.384 193.327 79.7255 304.682 -1102.08 PRESSAVG: 1661000 730.87 100.74 -8.00948 100.74 371.278 45.3676 -8.10361 55.6598 -1112.59 GPRESSAVG: 1661000 733.036 97.5136 -3.12839 107.465 377.771 29.1271 2.50407 59.4584 -1114.75 TIMING: 1661000 CPU: 38647.1, 0.0233601/step Wall: 38647.1, 0.0233601/step, 28.1554 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1661000 6494.3592 12318.1548 5056.8374 265.2479 -113445.0280 1152.7762 0.7869 0.0000 35127.5679 -53029.2976 307.7659 -88156.8655 -52848.7399 309.8372 -12307.9043 15.5208 455486.1839 -3.4791 -1.3139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1661000 WRITING COORDINATES TO DCD FILE AT STEP 1661000 WRITING COORDINATES TO RESTART FILE AT STEP 1661000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1661000 FINISHED WRITING RESTART VELOCITIES SMD 1661100 -21.8433 -6.82667 -10.8472 0 0 -26.8066 PRESSURE: 1661100 -11270.2 -105.063 89.2585 -105.063 -11543.8 172.142 79.7388 176.321 -13332 GPRESSURE: 1661100 1034.67 -142.807 50.3991 32.8207 898.076 -17.4002 185.967 -89.8728 -1110.28 PRESSAVG: 1661100 732.585 241.681 83.3305 241.681 427.243 -49.1255 76.8395 -47.1316 -1175.55 GPRESSAVG: 1661100 739.507 253.988 87.729 235.053 427.11 -35.065 68.2819 -50.5402 -1178.73 ENERGY: 1661100 6428.3461 12274.4594 4989.5534 250.8941 -113633.6844 1376.0454 0.6851 0.0000 35241.9823 -53071.7186 308.7683 -88313.7009 -52892.3770 309.6821 -12048.6695 274.1556 455108.0519 -5.2397 -4.0367 SMD 1661200 -21.5416 -7.12804 -10.894 0 0 -23.6199 PRESSURE: 1661200 -12107.7 22.3219 -42.0003 22.3219 -12317 244.84 -43.4606 249.917 -13841.3 GPRESSURE: 1661200 151.354 157.925 58.6331 225.838 5.85739 53.3847 5.27642 137.887 -1700.55 PRESSAVG: 1661200 672.322 127.486 44.5098 127.486 434.626 64.3824 35.7655 71.146 -1003.14 GPRESSAVG: 1661200 667.751 131.506 33.6005 135.26 433.364 55.5094 34.3195 68.9438 -1000.97 ENERGY: 1661200 6452.4262 12290.5899 5080.5377 243.0599 -113218.3422 827.3395 0.9202 0.0000 35236.8477 -53086.6211 308.7233 -88323.4688 -52902.7021 309.2104 -12755.3357 -514.4451 456286.0474 34.6020 33.3812 SMD 1661300 -21.2909 -7.54921 -10.7289 0 0 -35.1607 PRESSURE: 1661300 -11822.7 -197.453 362.404 -197.453 -12215.1 -4.31826 352.593 -3.88611 -13219.9 GPRESSURE: 1661300 731.197 -99.0624 380.221 30.1067 312.267 -15.3037 151.627 -22.2314 -1115.72 PRESSAVG: 1661300 591.754 122.985 -33.9649 122.985 420.161 -68.7341 -46.4503 -66.4715 -998.114 GPRESSAVG: 1661300 591.519 108.362 -27.2724 119.699 425.988 -55.2926 -38.316 -66.6489 -1000.99 ENERGY: 1661300 6371.5256 12293.4555 5025.1766 238.5395 -113473.4600 1214.0546 1.3192 0.0000 35215.4460 -53113.9429 308.5358 -88329.3889 -52927.3058 308.8142 -12419.2368 -24.0836 455323.4153 4.6003 5.5050 SMD 1661400 -21.655 -6.92383 -11.0013 0 0 -16.3089 PRESSURE: 1661400 -11543.6 -113.416 291.997 -113.416 -11861.1 457.157 271.257 461.59 -12693.4 GPRESSURE: 1661400 958.767 65.88 90.0495 78.4334 598.879 278.442 81.078 141.966 -445.151 PRESSAVG: 1661400 685.043 18.3851 67.741 18.3851 367.693 -23.5424 52.5264 -20.1444 -1002.98 GPRESSAVG: 1661400 685.849 31.1812 61.6595 10.6744 352.281 -16.1784 57.9792 -27.4395 -1000.05 ENERGY: 1661400 6384.7126 12342.7407 5043.7490 251.0264 -113412.3705 1355.8387 2.7406 0.0000 35021.0194 -53010.5430 306.8324 -88031.5624 -52825.7075 308.8620 -12032.7057 370.8317 455120.0880 16.5844 12.6919 SMD 1661500 -22.2401 -6.18618 -11.0576 0 0 -12.4666 PRESSURE: 1661500 -11694.3 94.7485 464.168 94.7485 -12168.9 221.907 454.212 221.228 -13138.5 GPRESSURE: 1661500 773.378 116.08 274.163 319.06 99.373 91.1083 129.104 66.0433 -1136.07 PRESSAVG: 1661500 566.391 116.309 101.279 116.309 262.233 106.839 89.5823 106.627 -866.541 GPRESSAVG: 1661500 561.579 113.653 105.552 123.757 266.615 93.7574 75.2668 114.75 -864.905 ENERGY: 1661500 6447.6435 12240.1494 5006.3075 273.1813 -113133.9992 1072.7239 2.4763 0.0000 35094.6013 -52996.9159 307.4771 -88091.5173 -52811.0147 307.7736 -12333.9064 -87.7744 456953.8591 -12.6390 -12.2368 SMD 1661600 -22.7715 -6.79317 -11.1186 0 0 -8.2934 PRESSURE: 1661600 -11875.8 -32.4078 3.33146 -32.4078 -11932.1 -108.528 -10.7482 -115.011 -13115.9 GPRESSURE: 1661600 563.325 -36.0252 -150.527 165.419 272.865 102.814 -74.4388 64.9875 -1153.37 PRESSAVG: 1661600 646.367 52.5424 12.3263 52.5424 342.888 23.2732 -2.39083 21.8875 -999.605 GPRESSAVG: 1661600 648.878 52.5398 14.2555 52.6227 343.304 25.0686 -7.41225 21.6596 -1002.45 ENERGY: 1661600 6408.4181 12234.7555 5062.0971 245.3094 -113404.4872 1240.8334 3.4166 0.0000 35229.0016 -52980.6555 308.6546 -88209.6571 -52792.8686 308.8373 -12307.9641 -105.7285 456621.8619 -3.4500 -3.4210 SMD 1661700 -22.4064 -6.714 -11.7633 0 -0 36.4255 PRESSURE: 1661700 -11525.8 199.725 -595.49 199.725 -11687.3 -483.761 -615.629 -481.379 -12963.7 GPRESSURE: 1661700 870.702 44.8892 -416.254 57.7172 441.442 -148.356 -464.568 -46.0756 -807.601 PRESSAVG: 1661700 584.308 25.835 23.4623 25.835 341.791 -45.626 6.48045 -48.1048 -908.991 GPRESSAVG: 1661700 588.208 22.2526 31.7732 30.7818 337.76 -43.76 26.7752 -38.1035 -911.205 ENERGY: 1661700 6448.4154 12166.7156 5045.9333 259.5096 -113417.9186 1196.6173 3.0821 0.0000 35280.5125 -53017.1327 309.1059 -88297.6453 -52832.3063 308.6416 -12058.9393 168.1811 456676.9898 5.7024 4.9209 SMD 1661800 -22.6448 -6.39015 -11.1827 0 0 -3.97957 PRESSURE: 1661800 -11922.9 -102.739 -251.624 -102.739 -12125.1 -130.442 -269.384 -122.457 -13454.5 GPRESSURE: 1661800 362.842 -44.0305 2.84378 -79.6139 -143.267 -148.562 -19.5664 64.9609 -1409.53 PRESSAVG: 1661800 695.28 34.2131 24.213 34.2131 361.765 -107.27 5.10886 -102.556 -1005.25 GPRESSAVG: 1661800 686.463 36.752 23.1392 16.2669 362.191 -117.361 -7.39328 -107.79 -995.969 ENERGY: 1661800 6431.3862 12248.7614 5053.0249 265.7609 -113606.5965 1285.1842 2.6384 0.0000 35266.2881 -53053.5524 308.9813 -88319.8405 -52868.6153 308.6185 -12500.8538 -396.6503 456989.6242 17.2659 17.5616 SMD 1661900 -22.4531 -6.02415 -11.3905 0 -0 10.3867 PRESSURE: 1661900 -10952.9 262.503 -208.06 262.503 -11486.9 -230.419 -227.14 -231.071 -13218 GPRESSURE: 1661900 945.304 162.054 -77.9066 263.001 470.778 -143.015 -74.4576 -20.0888 -952.857 PRESSAVG: 1661900 792.111 103.195 2.9276 103.195 292.926 -68.5919 -13.5244 -64.4327 -1094.46 GPRESSAVG: 1661900 786.176 97.2544 -8.06917 104.665 296.63 -75.4695 -1.25966 -63.8474 -1092.83 ENERGY: 1661900 6413.6484 12297.8551 5044.5116 227.0230 -113496.4546 1484.5629 1.6795 0.0000 34932.7301 -53094.4441 306.0589 -88027.1742 -52910.0351 308.1349 -11885.9453 154.4087 456353.2549 -3.1423 -3.3412 SMD 1662000 -22.6174 -5.96918 -11.8957 0 -0 45.4194 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1662000 -11678.8 291.623 150.084 291.623 -11969.9 -165.498 130.841 -160.703 -13610.6 GPRESSURE: 1662000 545.098 119.417 40.7681 205.418 92.0505 -45.8356 -127.197 3.17425 -1304.18 PRESSAVG: 1662000 697.059 151.09 23.3907 151.09 387.655 -61.464 2.29122 -57.3493 -1064.19 GPRESSAVG: 1662000 704.894 158.708 30.3411 146.115 380.245 -54.4535 -4.86349 -58.9866 -1063 TIMING: 1662000 CPU: 38670.5, 0.0233975/step Wall: 38670.5, 0.0233975/step, 28.194 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1662000 6428.9346 12232.8493 4997.0139 245.9856 -113587.8019 1295.3339 1.4214 0.0000 35327.8456 -53058.4176 309.5206 -88386.2632 -52869.3235 308.5725 -12419.7772 -222.3440 456491.7177 6.8411 7.3781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1662000 WRITING COORDINATES TO DCD FILE AT STEP 1662000 WRITING COORDINATES TO RESTART FILE AT STEP 1662000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1662000 FINISHED WRITING RESTART VELOCITIES SMD 1662100 -22.3097 -5.72406 -11.6219 0 -0 26.3226 PRESSURE: 1662100 -11379.8 596.677 -112.166 596.677 -11817.5 -294.182 -123.168 -293.71 -13125 GPRESSURE: 1662100 773.474 271.155 -147.795 256.614 48.2174 -218.889 -126.463 36.4938 -838.93 PRESSAVG: 1662100 685.925 165.634 60.3166 165.634 361.087 -37.505 40.7873 -32.6304 -979.421 GPRESSAVG: 1662100 689.475 148.877 55.7599 181.288 376.608 -31.0189 44.7008 -29.0519 -985.046 ENERGY: 1662100 6356.2948 12283.1619 5011.7109 248.2501 -113377.2932 1219.1744 1.6580 0.0000 35179.1296 -53077.9133 308.2177 -88257.0430 -52890.5758 308.7961 -12107.4499 -5.7464 455894.9673 22.5300 27.0124 SMD 1662200 -22.5854 -6.0424 -12.0932 0 -0 59.0017 PRESSURE: 1662200 -11319.5 62.0089 242.106 62.0089 -11270.4 9.40557 224.729 5.01628 -13524.6 GPRESSURE: 1662200 1142.8 -6.79822 34.0418 30.0411 602.647 104.883 147.608 261.063 -1186.34 PRESSAVG: 1662200 744.99 163.393 -69.1629 163.393 438.141 -80.8346 -82.9457 -82.6752 -1172.86 GPRESSAVG: 1662200 747.12 169.919 -65.499 158.587 427.228 -81.8312 -87.3365 -91.5941 -1174.42 ENERGY: 1662200 6349.9324 12341.6427 5030.0590 249.5611 -113079.2677 1048.8379 1.7120 0.0000 34887.3998 -53170.1228 305.6617 -88057.5226 -52978.8796 308.3294 -12038.1769 186.3692 456572.8697 3.4237 -0.0241 SMD 1662300 -22.6539 -6.13547 -11.9023 0 -0 45.6719 PRESSURE: 1662300 -12402.9 172.979 364.402 172.979 -11982.2 -122.623 335.808 -120.483 -14053.6 GPRESSURE: 1662300 -36.0847 152.48 313.255 231.897 215.597 100.079 235.01 213.979 -1743.43 PRESSAVG: 1662300 753.098 161.394 36.5609 161.394 490.161 -35.1421 14.3317 -41.336 -1176.05 GPRESSAVG: 1662300 749.878 156.11 36.5163 163.531 491.07 -41.7486 11.5061 -34.2788 -1179.83 ENERGY: 1662300 6415.7000 12139.3603 4999.9154 237.8503 -113183.5173 1044.9411 3.3133 0.0000 35188.0059 -53154.4311 308.2954 -88342.4370 -52964.1424 307.5895 -12812.8884 -521.3054 456756.6686 22.4046 20.3723 SMD 1662400 -22.6608 -6.46606 -11.4797 0 -0 16.2339 PRESSURE: 1662400 -11735.4 87.0643 -14.5682 87.0643 -11886.5 -83.3462 -19.1733 -80.1359 -13589.9 GPRESSURE: 1662400 816.852 184.938 177.105 258.6 502.824 294.454 216.691 179.213 -1482.24 PRESSAVG: 1662400 685 164.747 120.269 164.747 372.817 33.3893 104.982 36.6442 -1041.1 GPRESSAVG: 1662400 677.893 166.747 112.888 157.663 375.879 41.1587 116.248 30.8809 -1041.26 ENERGY: 1662400 6378.9781 12226.3107 5028.0249 267.0302 -113585.7039 1403.1232 2.6818 0.0000 35095.7289 -53183.8260 307.4869 -88279.5549 -53004.0114 308.3529 -12403.9307 -54.1869 456280.8657 5.5738 4.1694 SMD 1662500 -22.1705 -6.59444 -11.366 0 -0 8.26736 PRESSURE: 1662500 -11518.5 176.306 8.93454 176.306 -12024.9 42.0916 -0.410995 35.5874 -12867.1 GPRESSURE: 1662500 951.317 115.626 59.9537 354.498 487.897 93.896 -70.0082 80.3622 -937.225 PRESSAVG: 1662500 731.443 88.6969 21.7486 88.6969 445.05 89.8984 14.6586 87.817 -1216.36 GPRESSAVG: 1662500 734.743 94.855 28.2823 94.0626 442.518 85.8335 14.5418 83.3609 -1215.06 ENERGY: 1662500 6369.1761 12202.2738 4949.7801 236.3881 -113514.1101 1155.6289 3.0876 0.0000 35342.9737 -53254.8018 309.6532 -88597.7755 -53071.3742 309.3535 -12136.8254 167.3298 456529.0404 -13.2905 -12.6002 SMD 1662600 -22.0113 -6.99734 -10.9647 0 0 -19.6823 PRESSURE: 1662600 -11117 -266.532 170.74 -266.532 -11949 416.552 155.213 422.364 -13794.9 GPRESSURE: 1662600 1022.05 -308.37 38.0267 -245.604 181.457 418.678 149.465 398.285 -1821.84 PRESSAVG: 1662600 746.967 27.4564 30.8356 27.4564 334.673 -2.40577 24.2789 -5.21756 -1148.03 GPRESSAVG: 1662600 749.288 35.795 29.2206 33.9139 329.235 -3.2471 11.363 2.07315 -1149.57 ENERGY: 1662600 6386.9788 12279.9125 5018.6030 248.3737 -113493.5510 1325.4711 2.3221 0.0000 35009.4109 -53222.4789 306.7307 -88231.8899 -53037.3492 308.1992 -12286.9591 -206.1095 456668.6961 -22.1316 -23.6812 SMD 1662700 -22.1928 -6.80376 -10.9519 0 0 -20.6396 PRESSURE: 1662700 -11672.2 -478.338 -53.9138 -478.338 -11668.3 -139.851 -67.7001 -129.214 -13012.2 GPRESSURE: 1662700 310.471 -97.1656 -162.051 -390.834 162.665 -69.3251 -153.062 -42.4088 -1179.94 PRESSAVG: 1662700 764.474 -4.30686 59.5346 -4.30686 294.335 103.862 45.4746 113.154 -1063.53 GPRESSAVG: 1662700 761.17 -0.976854 57.2656 -12.258 294.035 108.581 42.0766 108.252 -1062.91 ENERGY: 1662700 6425.9563 12250.7175 5001.6096 233.1740 -113656.1917 1409.2242 1.6081 0.0000 35182.8633 -53151.0386 308.2504 -88333.9019 -52962.4599 308.6881 -12117.5604 -235.6028 455907.0183 -1.5720 -2.5675 SMD 1662800 -22.2071 -5.79928 -10.9825 0 0 -18.585 PRESSURE: 1662800 -11021.6 -287.326 160.921 -287.326 -11490.2 77.55 154.56 91.7436 -12476.7 GPRESSURE: 1662800 1187.74 -85.5064 53.6262 42.7416 613.699 -151.312 264.233 -134.799 -555.382 PRESSAVG: 1662800 778.938 -8.81459 -15.3984 -8.81459 357.317 -32.4063 -19.1389 -19.9132 -1149.43 GPRESSAVG: 1662800 785.355 -14.3836 -15.0392 -3.32505 372.812 -38.1661 -12.712 -25.9739 -1145.84 ENERGY: 1662800 6369.8208 12231.3756 5024.8593 238.4277 -113523.6927 1362.1727 1.1498 0.0000 35267.3659 -53028.5208 308.9907 -88295.8867 -52844.5942 308.3475 -11662.8299 415.3522 455621.8387 -4.3900 4.1092 SMD 1662900 -22.4728 -5.93235 -11.1345 0 0 -8.0939 PRESSURE: 1662900 -11839.8 -350.189 185.644 -350.189 -11766.1 513.444 162.904 525.198 -12761.9 GPRESSURE: 1662900 596.513 70.4971 253.369 89.3649 564.497 362.928 196.008 321.453 -861.41 PRESSAVG: 1662900 676.582 -96.7661 107.303 -96.7661 257.45 70.239 89.6375 83.1236 -892.46 GPRESSAVG: 1662900 684.956 -94.6487 105.89 -91.0434 251.967 73.0184 95.0898 96.755 -891.719 ENERGY: 1662900 6394.9554 12324.0314 4999.0248 257.7842 -113455.6471 1239.0559 2.6370 0.0000 35173.5476 -53064.6108 308.1687 -88238.1583 -52881.1139 308.4396 -12122.5911 99.8669 454688.8399 13.8574 15.0680 SMD 1663000 -21.9575 -6.43241 -11.6374 0 -0 26.7802 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1663000 -12264.3 -386.841 -66.5297 -386.841 -12156.1 83.7775 -87.913 96.4473 -13206.1 GPRESSURE: 1663000 381.93 -176.695 -108.499 -97.2417 226.714 115.748 128.478 19.3861 -1199.21 PRESSAVG: 1663000 678.078 -12.1137 56.6006 -12.1137 362.671 23.5734 31.3148 35.5477 -983.278 GPRESSAVG: 1663000 675.773 -20.6041 62.2536 -8.31088 365.022 15.5078 17.9773 38.6056 -987.82 TIMING: 1663000 CPU: 38694, 0.0234724/step Wall: 38694, 0.0234724/step, 28.2777 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1663000 6489.1216 12249.9281 4990.3541 259.0641 -113316.4203 1216.9774 2.0745 0.0000 35019.0712 -53089.8295 306.8153 -88108.9007 -52910.7059 308.4785 -12542.1755 -196.8560 455053.7659 19.1569 17.6584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1663000 WRITING COORDINATES TO DCD FILE AT STEP 1663000 WRITING COORDINATES TO RESTART FILE AT STEP 1663000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1663000 FINISHED WRITING RESTART VELOCITIES SMD 1663100 -22.2377 -6.74289 -11.2856 0 -0 2.26495 PRESSURE: 1663100 -12127 -127.361 35.4004 -127.361 -12179.7 131.042 30.7324 148.664 -13085 GPRESSURE: 1663100 385.842 -88.2606 -84.0064 -10.7813 277.684 -78.5094 107.969 82.4984 -1259.57 PRESSAVG: 1663100 575.878 -54.9251 5.01921 -54.9251 433.965 128.051 -8.45151 146.659 -859.182 GPRESSAVG: 1663100 572.794 -51.9547 7.14778 -69.9036 434.469 127.09 -1.78621 144.733 -864.831 ENERGY: 1663100 6351.0815 12198.4265 4912.4174 244.5747 -113163.0670 989.2703 2.0754 0.0000 35370.5510 -53094.6701 309.8948 -88465.2211 -52913.2195 308.8504 -12463.8993 -198.6808 456847.2962 50.2203 47.4772 SMD 1663200 -22.637 -6.62536 -10.5304 0 0 -50.2743 PRESSURE: 1663200 -11502.8 -264.443 -51.5289 -264.443 -11772.1 -22.524 -72.7492 -9.50151 -12313.4 GPRESSURE: 1663200 822.525 82.235 27.5403 -92.7407 725.719 100.364 -108.564 -133.628 -491.704 PRESSAVG: 1663200 508.108 -61.1112 -53.8145 -61.1112 345.258 65.5941 -64.7579 78.7659 -904.347 GPRESSAVG: 1663200 501.546 -68.9992 -62.2906 -62.0651 340.134 73.9313 -65.0869 71.1409 -901.065 ENERGY: 1663200 6334.8840 12283.8950 4952.8786 240.5285 -113447.7722 1296.8117 2.9819 0.0000 35184.9514 -53150.8411 308.2687 -88335.7925 -52967.2323 308.9748 -11862.7415 352.1800 455200.9853 -16.9937 -19.7949 SMD 1663300 -22.3712 -6.38645 -11.3185 0 -0 4.41314 PRESSURE: 1663300 -12432.6 -22.2782 47.5622 -22.2782 -12173.2 887.343 29.2185 898.92 -13373.1 GPRESSURE: 1663300 -15.607 -26.5676 38.8477 -60.3199 191.016 575.902 27.3356 718.29 -1378.46 PRESSAVG: 1663300 473.52 17.8807 -75.1253 17.8807 325.775 158.764 -98.095 172.031 -826.767 GPRESSAVG: 1663300 475.289 28.9644 -73.0097 9.97939 325.498 158.47 -90.8066 174.374 -830.383 ENERGY: 1663300 6362.2070 12270.4810 4997.4004 253.6469 -113366.3504 1019.0860 2.0460 0.0000 35430.2594 -53031.2237 310.4179 -88461.4831 -52839.6568 309.1078 -12659.6304 -401.0181 456082.9368 -9.1574 -9.8653 SMD 1663400 -22.2773 -5.83536 -11.518 0 -0 18.2029 PRESSURE: 1663400 -11131.9 -30.9072 168.037 -30.9072 -11836.5 301.47 152.111 312.308 -12572.5 GPRESSURE: 1663400 966.028 -38.2834 -67.9379 -8.90979 515.446 265.7 97.6458 116.732 -579.614 PRESSAVG: 1663400 405.979 -5.83526 -28.9974 -5.83526 394.284 187.865 -46.0034 199.912 -826.97 GPRESSAVG: 1663400 418.501 -16.3568 -32.2681 9.41601 388.214 187.139 -53.053 198.354 -822.901 ENERGY: 1663400 6307.1977 12309.0590 5012.5663 264.5708 -113264.7609 1133.5347 1.1860 0.0000 35202.8129 -53033.8336 308.4252 -88236.6465 -52851.2774 308.6801 -11846.9355 300.6200 455756.6192 -8.9024 -5.3955 SMD 1663500 -21.9831 -5.69176 -11.1915 0 0 -4.5521 PRESSURE: 1663500 -11718.4 -48.1102 404.245 -48.1102 -11623.4 81.4671 395.56 89.4922 -12454.4 GPRESSURE: 1663500 635.621 -4.00786 6.74812 112.924 505.277 192.292 224.508 -9.7983 -465.077 PRESSAVG: 1663500 445.429 -59.3954 124.8 -59.3954 206.444 80.4231 113.534 88.6628 -730.701 GPRESSAVG: 1663500 437.149 -52.059 123.549 -59.0663 207.489 90.3211 127.725 81.3201 -734.259 ENERGY: 1663500 6336.1972 12262.8390 5038.8488 266.9415 -113280.5730 1112.7279 1.0218 0.0000 35204.1012 -53057.8955 308.4364 -88261.9968 -52870.7502 308.3595 -11932.0761 225.2738 454822.2755 -26.2760 -29.8736 SMD 1663600 -22.3323 -6.23024 -11.1412 0 0 -8.11431 PRESSURE: 1663600 -12335.8 -300.419 -5.95492 -300.419 -12002 -7.5351 -14.4952 -8.22578 -12823.1 GPRESSURE: 1663600 292.63 -220.071 -135.803 -45.9294 188.958 -12.8791 51.0428 86.9811 -962.892 PRESSAVG: 1663600 624.097 -32.369 163.347 -32.369 249.941 119.348 152.474 120.057 -763.808 GPRESSAVG: 1663600 626.557 -26.3952 167.868 -36.2994 252.948 117.022 145.825 125.552 -758.397 ENERGY: 1663600 6419.1067 12239.8314 5089.7315 241.2680 -113466.1429 1137.8646 1.0041 0.0000 35249.5003 -53087.8362 308.8342 -88337.3365 -52910.1326 309.0578 -12386.9619 -160.4348 455018.5576 36.7430 40.3696 SMD 1663700 -22.126 -6.72563 -11.5002 0 -0 16.7555 PRESSURE: 1663700 -12006.4 -78.1713 -14.9773 -78.1713 -11895.7 324.012 -33.7817 331.79 -12684.1 GPRESSURE: 1663700 351.791 4.93529 -62.0939 54.1865 159.295 182.629 -125.91 294.423 -800.554 PRESSAVG: 1663700 570.197 -45.3475 67.1355 -45.3475 233.758 7.7315 53.8147 11.1674 -748.44 GPRESSAVG: 1663700 568.302 -49.287 63.4471 -38.2981 230.399 1.94227 57.5725 4.74925 -752.337 ENERGY: 1663700 6423.5751 12277.1900 5100.1608 259.2714 -113230.6833 1133.2411 1.0847 0.0000 34998.3237 -53037.8366 306.6335 -88036.1603 -52858.3428 309.0499 -12195.3887 -96.4892 455492.4557 18.5051 15.4546 SMD 1663800 -22.2985 -6.85973 -11.1585 0 0 -7.04889 PRESSURE: 1663800 -11708.4 -87.0364 102.248 -87.0364 -12037 -219.78 77.1251 -211.789 -12293.9 GPRESSURE: 1663800 549.63 -12.9378 -135.016 83.8205 115.567 -229.941 24.317 -208.705 -537.362 PRESSAVG: 1663800 569.199 70.108 37.9742 70.108 278.269 129.138 17.3591 137.512 -792.619 GPRESSAVG: 1663800 570.297 62.2775 42.032 62.2325 273.381 126.008 16.2669 139.278 -789.007 ENERGY: 1663800 6303.7718 12327.3633 5053.5917 253.8563 -113476.5029 1286.3735 1.2506 0.0000 35221.1658 -53029.1298 308.5859 -88250.2956 -52838.6829 308.8553 -12013.1048 42.6116 455618.8911 18.2831 18.2234 SMD 1663900 -22.2392 -6.856 -10.7779 0 0 -33.5641 PRESSURE: 1663900 -11437.8 -174.851 -16.8017 -174.851 -11938.4 60.352 -40.6384 67.1782 -12311.9 GPRESSURE: 1663900 747.965 -5.69248 -150.56 -84.3614 135.097 149.22 -39.8464 46.3305 -504.176 PRESSAVG: 1663900 551.102 51.2158 112.193 51.2158 219.653 -30.609 88.4711 -23.6966 -840.561 GPRESSAVG: 1663900 555.359 58.6715 109.52 61.6178 232.688 -27.1457 85.7119 -18.3897 -844.898 ENERGY: 1663900 6396.9063 12250.7186 5066.5551 248.4718 -113489.3620 1277.2953 1.2327 0.0000 35252.2848 -52995.8974 308.8586 -88248.1822 -52808.3449 308.5748 -11896.0154 126.2955 455304.6167 -23.2687 -18.9505 SMD 1664000 -21.7363 -6.75802 -11.5321 0 -0 18.7655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1664000 -11393.9 -38.8765 -94.3697 -38.8765 -11812.4 112.058 -121.756 126.846 -12799.8 GPRESSURE: 1664000 653.356 59.5102 81.5553 103.909 288.269 -202.413 -67.3416 -82.5087 -1025.01 PRESSAVG: 1664000 661.301 47.3827 5.71171 47.3827 316.975 -46.6658 -25.283 -35.5529 -903.465 GPRESSAVG: 1664000 661.619 50.1108 4.91347 40.8389 312.225 -45.858 -28.4854 -36.9336 -893.398 TIMING: 1664000 CPU: 38717.3, 0.0232802/step Wall: 38717.3, 0.0232802/step, 28.0398 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1664000 6327.2178 12263.3486 4979.4131 239.4017 -113348.4882 1161.2142 2.1081 0.0000 35265.5182 -53110.2665 308.9745 -88375.7847 -52922.8695 309.2497 -12002.0551 -27.7954 456182.3457 24.9372 26.8152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1664000 WRITING COORDINATES TO DCD FILE AT STEP 1664000 WRITING COORDINATES TO RESTART FILE AT STEP 1664000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1664000 FINISHED WRITING RESTART VELOCITIES SMD 1664100 -22.1411 -6.43223 -11.5787 0 -0 21.9371 PRESSURE: 1664100 -11796.5 -275.305 90.8847 -275.305 -12685.9 40.7857 67.1257 55.7638 -13433.7 GPRESSURE: 1664100 431.825 -63.785 33.8326 68.5339 -163.264 -88.7009 -4.93704 -85.2026 -1558.13 PRESSAVG: 1664100 665.867 -8.03726 -39.4327 -8.03726 236.817 95.7216 -66.729 111.177 -962.125 GPRESSAVG: 1664100 668.173 -12.841 -32.142 3.19903 235.324 86.2704 -69.2493 121.18 -967.272 ENERGY: 1664100 6453.6514 12363.7203 5032.9213 243.8323 -113389.5081 1100.8673 2.2441 0.0000 35023.5592 -53168.7122 306.8546 -88192.2715 -52987.1623 308.9650 -12638.6850 -429.8574 455904.9779 -19.8137 -21.2587 SMD 1664200 -21.9409 -6.51484 -11.1756 0 0 -6.13983 PRESSURE: 1664200 -11370.1 180.895 131.699 180.895 -11751.8 -47.2961 109.293 -27.8928 -12129.7 GPRESSURE: 1664200 1385.26 -7.06198 60.7171 184.218 755.782 -66.3126 -159.132 194.643 -131.039 PRESSAVG: 1664200 632.406 82.9532 10.4876 82.9532 351.923 61.1781 -13.6316 81.9043 -935.314 GPRESSAVG: 1664200 621.304 74.3783 1.45022 70.2256 360.987 74.0838 -9.43845 72.677 -931.871 ENERGY: 1664200 6376.5670 12326.6535 5001.0481 233.7583 -113613.5668 1413.6899 3.0637 0.0000 35032.5963 -53226.1900 306.9338 -88258.7863 -53049.9379 308.9771 -11750.5234 670.0006 454629.4973 16.3384 16.8064 LDB: ============= START OF LOAD BALANCING ============== 38766.4 LDB: ============== END OF LOAD BALANCING =============== 38766.4 SMD 1664300 -22.4021 -6.31393 -11.0143 0 0 -17.4157 PRESSURE: 1664300 -12119.9 331.289 11.627 331.289 -12208.8 332.552 -15.886 350.921 -12893.7 GPRESSURE: 1664300 542.331 75.904 43.7045 279.802 268.611 294.583 -124.885 353.753 -806.927 PRESSAVG: 1664300 536.938 7.33002 -4.06778 7.33002 297.707 56.1912 -26.0203 71.1533 -974.775 GPRESSAVG: 1664300 544.617 14.0307 -4.73776 6.84408 293.703 49.2577 -30.617 74.2507 -986 ENERGY: 1664300 6475.5238 12249.4328 5026.5518 249.2681 -113428.7626 1189.3758 4.0138 0.0000 35025.2089 -53209.3877 306.8691 -88234.5966 -53038.4056 308.9637 -12407.4419 1.3383 455724.5349 -46.7100 -49.2265 LDB: ============= START OF LOAD BALANCING ============== 38768.7 LDB: TIME 38768.7 LOAD: AVG 1.53356 MAX 1.58798 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25336 LDB: TIME 38768.7 LOAD: AVG 1.53356 MAX 1.58798 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25336 LDB: ============== END OF LOAD BALANCING =============== 38768.7 SMD 1664400 -22.2654 -5.81236 -10.8494 0 0 -28.9425 PRESSURE: 1664400 -12015.4 294.955 -129.354 294.955 -11918.9 -110.898 -151.187 -100.342 -13426 GPRESSURE: 1664400 218.063 332.369 251.947 214.623 395.91 -20.8275 -118.225 4.10562 -1177.27 PRESSAVG: 1664400 636.559 150.958 -61.0214 150.958 396.147 -19.7095 -86.7363 -3.16745 -906.296 GPRESSAVG: 1664400 627.909 146.689 -63.2468 152.158 387.057 -20.2636 -77.2135 3.19059 -900.169 ENERGY: 1664400 6471.2481 12271.4146 5057.6849 245.9945 -113846.8520 1454.5229 1.4777 0.0000 35091.1914 -53253.3179 307.4472 -88344.5093 -53063.5295 308.8977 -12453.4408 -187.7667 455168.1575 42.1365 38.2656 SMD 1664500 -22.2733 -6.52953 -10.9742 0 0 -20.3418 PRESSURE: 1664500 -12006.8 401.111 -120.732 401.111 -11634.7 -29.3514 -146.709 -14.9673 -13432.3 GPRESSURE: 1664500 354.256 453.892 -26.9709 194.898 557.472 -13.2388 -180.789 103.86 -1436.43 PRESSAVG: 1664500 575.614 116.274 -8.75807 116.274 452.285 -63.2554 -33.475 -54.021 -1012.84 GPRESSAVG: 1664500 571.733 120.818 -4.97 115.508 463.93 -51.6598 -37.8791 -69.5095 -1021.8 ENERGY: 1664500 6507.8873 12395.2350 5074.3385 238.8436 -113550.5621 1139.3664 2.3371 0.0000 35007.8624 -53184.6916 306.7171 -88192.5540 -53007.9317 308.7311 -12357.9244 -174.9010 455988.7926 5.0190 4.6199 SMD 1664600 -22.0786 -7.27944 -10.9584 0 0 -21.5127 PRESSURE: 1664600 -11544.6 181.137 211.329 181.137 -11954.3 372.437 191.794 383.791 -13301.4 GPRESSURE: 1664600 494.698 83.29 343.577 173.004 -52.96 151.076 80.5439 270.125 -1416.43 PRESSAVG: 1664600 550.143 184.689 21.3425 184.689 546.795 128.439 2.7389 141.386 -1096.49 GPRESSAVG: 1664600 553.849 186.373 18.2019 181.347 542.996 109.36 2.70915 146.12 -1097.43 ENERGY: 1664600 6422.4713 12287.2526 5008.7518 252.3757 -113374.7982 1117.7327 1.7991 0.0000 35130.3664 -53154.0484 307.7904 -88284.4148 -52968.4901 308.5465 -12266.7544 -324.8986 455756.5531 0.1498 -0.1943 SMD 1664700 -21.4585 -6.83121 -10.7952 0 0 -32.9206 PRESSURE: 1664700 -11809.1 474.92 200.716 474.92 -11636.1 115.74 184.375 132.539 -13063.8 GPRESSURE: 1664700 306.231 385.009 108.341 321.572 483.542 46.237 180.068 58.0873 -1010.06 PRESSAVG: 1664700 698.693 161.472 77.0684 161.472 410.44 68.7525 54.4272 80.4784 -1040.35 GPRESSAVG: 1664700 707.893 156.355 79.6252 161.551 410.114 78.549 46.9898 82.8522 -1031.47 ENERGY: 1664700 6408.4507 12358.1630 5045.5646 265.9954 -113624.2496 1206.3172 1.5767 0.0000 35201.3746 -53136.8074 308.4126 -88338.1820 -52952.2478 308.2398 -12169.6892 -73.4284 455342.8363 22.9275 28.8458 SMD 1664800 -21.8307 -6.60163 -10.6073 0 0 -46.0422 PRESSURE: 1664800 -11640.7 122.993 96.4685 122.993 -11289.2 55.8963 78.4087 68.0684 -13134.6 GPRESSURE: 1664800 882.104 17.1604 152.695 117.082 856.231 57.4777 88.0264 143.455 -1013.12 PRESSAVG: 1664800 613.01 196.122 70.9195 196.122 523.462 64.7579 55.024 79.3978 -1058.81 GPRESSAVG: 1664800 610.975 201.284 77.3268 197.056 521.39 59.6892 63.6784 86.1594 -1052.24 ENERGY: 1664800 6351.9724 12295.0183 5014.8046 244.0312 -113625.0565 1349.4947 2.6256 0.0000 35274.7148 -53092.3949 309.0551 -88367.1098 -52906.3682 309.1038 -12021.5034 241.7368 454611.7344 25.8879 26.7076 SMD 1664900 -21.9312 -6.49547 -10.6843 0 0 -40.7629 PRESSURE: 1664900 -11398.5 110.316 -199.061 110.316 -11700.2 275.066 -220.615 289.637 -13401.4 GPRESSURE: 1664900 1127.29 83.3402 -232.687 -0.00667832 543.9 -91.8059 -296.942 106.948 -1187.44 PRESSAVG: 1664900 611.868 126.311 62.8493 126.311 418.388 147.362 43.5823 159.555 -1067.16 GPRESSAVG: 1664900 616.139 124.209 54.6024 123.897 422.573 150.925 42.6311 148.848 -1074.36 ENERGY: 1664900 6395.0504 12301.1688 5027.5178 262.2363 -113689.3462 1337.4182 4.3379 0.0000 35287.1739 -53074.4428 309.1643 -88361.6167 -52887.7588 308.7831 -12166.7182 161.2521 454396.2856 -12.3011 -11.8823 SMD 1665000 -22.2371 -6.29988 -11.1674 0 0 -7.26509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1665000 -11329.6 -124.594 -190.906 -124.594 -11931.6 280.179 -214.506 297.258 -13341.1 GPRESSURE: 1665000 964.045 70.371 -103.667 -88.8918 390.633 90.2455 -25.8321 39.8951 -1151.61 PRESSAVG: 1665000 720.037 18.6239 -11.9355 18.6239 433.787 149.892 -31.073 165.741 -1096.79 GPRESSAVG: 1665000 717.459 13.2793 -7.02002 29.7733 426.497 156.761 -32.4834 165.199 -1091.62 TIMING: 1665000 CPU: 38740.5, 0.0232639/step Wall: 38740.5, 0.0232639/step, 28.0136 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1665000 6430.1863 12207.1224 5076.8407 249.7198 -113600.0516 1183.6572 1.9487 0.0000 35395.5457 -53055.0309 310.1138 -88450.5766 -52866.5660 309.3157 -12200.7827 67.6891 454535.5504 19.0120 17.4435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1665000 WRITING COORDINATES TO DCD FILE AT STEP 1665000 WRITING COORDINATES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART VELOCITIES SMD 1665100 -21.9205 -6.5664 -10.9017 0 0 -25.7971 PRESSURE: 1665100 -12206 109.283 -34.6272 109.283 -11845.6 182.42 -59.9325 193.129 -13185.9 GPRESSURE: 1665100 346.722 58.248 -171.455 70.5379 482.673 300.36 31.9006 293.488 -980.763 PRESSAVG: 1665100 649.342 77.9977 34.674 77.9977 433.642 27.7363 6.49454 42.6353 -1031.53 GPRESSAVG: 1665100 645.328 84.3666 36.7828 75.8003 445.032 26.5573 2.30139 45.2222 -1037.25 ENERGY: 1665100 6359.0339 12389.2633 5008.7123 255.0378 -113379.6419 1134.8366 2.7386 0.0000 35196.8985 -53033.1208 308.3733 -88230.0194 -52840.7393 309.1464 -12412.4974 -50.4561 454602.8759 17.1519 17.7047 SMD 1665200 -22.2268 -6.49215 -11.0468 0 0 -15.7841 PRESSURE: 1665200 -11088.3 315.802 -62.5447 315.802 -11283.2 14.4362 -79.1196 27.1643 -12813.1 GPRESSURE: 1665200 1215.94 60.5004 -107.875 6.56559 796.471 125.463 29.9104 36.7491 -466.029 PRESSAVG: 1665200 655.955 255.968 131.928 255.968 404.521 146.873 111.648 160.379 -993.066 GPRESSAVG: 1665200 652.315 255.515 129.786 249.943 392.15 141.832 113.158 168.803 -983.137 ENERGY: 1665200 6375.0162 12180.9999 5031.1281 248.4954 -113476.0860 1138.5630 2.0676 0.0000 35427.2488 -53072.5670 310.3915 -88499.8158 -52878.0969 309.2459 -11728.1854 515.4611 453610.8030 22.4699 20.4428 SMD 1665300 -22.2104 -6.73834 -11.513 0 -0 16.534 PRESSURE: 1665300 -11737.2 225.58 133.34 225.58 -11809.7 101.55 109.961 113.952 -13088.9 GPRESSURE: 1665300 687.539 224.795 38.0569 189.599 284.465 84.353 113.904 63.3782 -897.418 PRESSAVG: 1665300 649.178 126.553 97.089 126.553 356.922 96.3523 76.2267 109.822 -1022.3 GPRESSAVG: 1665300 657.679 132.91 90.004 126.652 348.187 104.244 78.56 105.664 -1031.78 ENERGY: 1665300 6387.2745 12351.6402 4990.4223 263.2301 -113450.0650 1076.1188 2.4911 0.0000 35242.1820 -53136.7060 308.7701 -88378.8881 -52951.4824 309.7669 -12211.9376 24.8621 454623.0647 -5.3996 -8.6370 SMD 1665400 -21.8414 -6.68816 -11.9108 0 -0 44.102 PRESSURE: 1665400 -11551.5 -51.301 394.554 -51.301 -12088.2 183.138 366.687 200.702 -13189.2 GPRESSURE: 1665400 751.191 32.9654 101.871 -20.4114 166.772 -17.364 134.711 121.354 -1152.84 PRESSAVG: 1665400 683.574 118.132 162.355 118.132 276.602 222.348 138.069 236.349 -925.725 GPRESSAVG: 1665400 685.094 112.332 168.306 130.858 292.279 213.924 126.953 234.313 -921.611 ENERGY: 1665400 6404.9499 12333.8945 5025.1820 239.2829 -113423.8441 1046.7143 3.5596 0.0000 35177.8994 -53192.3615 308.2069 -88370.2609 -53002.1743 309.1690 -12276.2930 -78.2918 454356.0178 11.4837 18.5872 SMD 1665500 -21.4465 -6.66778 -11.5662 0 -0 20.0946 PRESSURE: 1665500 -11994.6 409.13 248.029 409.13 -11404.4 -52.7656 219.337 -42.4378 -13377.3 GPRESSURE: 1665500 522.877 170.243 11.8725 289.196 559.085 -38.8315 -35.5804 -222.523 -1406.96 PRESSAVG: 1665500 727.629 57.9557 124.166 57.9557 366.025 59.8213 95.674 74.6436 -1023.83 GPRESSAVG: 1665500 727.839 55.2536 116.788 49.3102 362.987 64.1696 100.96 71.1863 -1022.08 ENERGY: 1665500 6336.1050 12341.9404 4944.1600 263.4602 -113500.8617 1117.2817 2.5949 0.0000 35233.6259 -53261.6936 308.6951 -88495.3195 -53072.7143 308.2142 -12258.7773 -108.3315 455764.2353 23.2745 22.9150 SMD 1665600 -21.3672 -6.95986 -10.8306 0 0 -31.0854 PRESSURE: 1665600 -11614.3 -63.1457 312.048 -63.1457 -11293.3 -63.2376 293.612 -62.7772 -12929 GPRESSURE: 1665600 1045.22 -234.119 -20.7428 16.4875 1166.4 -84.1164 313.566 -172.795 -685.559 PRESSAVG: 1665600 696.357 130.02 130.081 130.02 385.29 49.9113 104.428 55.2691 -980.765 GPRESSAVG: 1665600 689.358 133.849 141.354 122.82 393.763 51.9829 104.114 57.7978 -982.869 ENERGY: 1665600 6422.4361 12306.3875 4995.9876 256.6003 -114083.3961 1657.1635 1.4526 0.0000 35182.1304 -53261.2382 308.2439 -88443.3685 -53074.8806 309.3336 -11945.5665 508.6863 454171.2291 33.6274 33.4175 SMD 1665700 -21.8133 -6.95471 -10.3787 0 0 -62.5554 PRESSURE: 1665700 -11940.1 -137.314 60.688 -137.314 -12163.6 -154.426 47.4816 -153.483 -13474.5 GPRESSURE: 1665700 573.271 -203.891 7.01997 -113.778 105.774 -339.74 7.12885 -218.479 -1399.62 PRESSAVG: 1665700 659.056 56.7024 54.5923 56.7024 314.467 47.8148 41.3258 47.4738 -1003.05 GPRESSAVG: 1665700 668.257 55.1533 47.5139 66.9151 310.726 45.224 45.2914 44.3891 -1008.19 ENERGY: 1665700 6554.5541 12287.2836 4990.7236 256.1114 -113365.5557 1141.4610 1.2378 0.0000 34924.2083 -53209.9759 305.9842 -88134.1842 -53026.3866 307.5309 -12526.0590 -240.1906 455835.3627 -9.8418 -9.7347 SMD 1665800 -22.232 -6.98761 -10.2784 0 0 -69.5876 PRESSURE: 1665800 -12201.7 282.34 -110.945 282.34 -12235.6 123.285 -126.143 133.602 -13439.6 GPRESSURE: 1665800 363.438 209.198 -165.65 211.296 -107.451 127.584 -84.8253 133.257 -1309.02 PRESSAVG: 1665800 784.499 56.5859 57.8098 56.5859 342.74 9.08784 44.9067 15.6698 -1130.42 GPRESSAVG: 1665800 774.927 50.2782 64.1203 57.7956 339.337 7.13945 41.1779 17.8941 -1120.37 ENERGY: 1665800 6425.4498 12191.4397 4981.9707 234.0757 -113351.3948 1099.5403 2.6248 0.0000 35213.5677 -53202.7262 308.5194 -88416.2938 -53014.9642 307.6556 -12625.6216 -351.0113 456540.3334 -1.0591 -2.0365 SMD 1665900 -22.1349 -6.47048 -10.6904 0 0 -41.0367 PRESSURE: 1665900 -11916.1 -1.99158 -190.632 -1.99158 -12125.7 370.453 -213.69 381.221 -13056.3 GPRESSURE: 1665900 809.107 105.948 -47.8324 -28.7591 239.582 327.585 78.9781 200.816 -921.33 PRESSAVG: 1665900 728.891 17.4796 91.5711 17.4796 267.295 104.296 73.1394 113.323 -927.783 GPRESSAVG: 1665900 734.193 20.1463 79.2738 15.612 270.664 102.934 87.9997 119.621 -935.528 ENERGY: 1665900 6332.3244 12362.1660 5017.7633 267.5375 -113449.6574 1082.4713 2.3617 0.0000 35158.7018 -53226.3314 308.0387 -88385.0332 -53037.9608 308.4940 -12366.0294 42.4529 455847.3937 22.8007 23.1097 SMD 1666000 -22.2035 -6.39129 -11.111 0 0 -11.8804 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1666000 -11572.2 20.3301 121.096 20.3301 -12537.4 425.843 97.9269 435.516 -13230.6 GPRESSURE: 1666000 333.003 258.397 44.543 -13.7872 -270.045 303.813 172.782 288.686 -1280.29 PRESSAVG: 1666000 623.665 4.13918 97.428 4.13918 301.295 134.44 69.9215 146.843 -919.162 GPRESSAVG: 1666000 614.193 7.35882 105.543 6.37451 295.689 125.864 67.5943 141.16 -916.49 TIMING: 1666000 CPU: 38763.8, 0.0232926/step Wall: 38763.8, 0.0232926/step, 28.0417 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1666000 6497.4430 12127.0109 5021.7206 245.5828 -113379.6426 1174.6419 2.4821 0.0000 35051.6511 -53259.1102 307.1008 -88310.7613 -53071.5457 308.5223 -12446.7237 -405.7786 455686.5469 1.9330 -2.2026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1666000 WRITING COORDINATES TO DCD FILE AT STEP 1666000 WRITING COORDINATES TO RESTART FILE AT STEP 1666000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1666000 FINISHED WRITING RESTART VELOCITIES SMD 1666100 -22.1151 -6.5131 -10.8663 0 0 -28.9486 PRESSURE: 1666100 -11437.8 144.508 265.197 144.508 -11576.7 -71.0198 247.132 -63.4108 -12867.3 GPRESSURE: 1666100 778.698 286.548 55.8331 7.57749 428.031 98.5683 105.515 -122.045 -772.786 PRESSAVG: 1666100 730.014 26.972 67.6944 26.972 335.882 -79.7989 45.0066 -71.2931 -1022.29 GPRESSAVG: 1666100 730.623 23.4548 68.3106 14.7975 338.027 -71.7231 30.055 -55.9534 -1022.33 ENERGY: 1666100 6373.2077 12280.9455 5011.2711 245.1167 -113733.4480 1292.6542 3.1315 0.0000 35270.3768 -53256.7445 309.0171 -88527.1213 -53069.7643 308.3003 -11960.5924 144.6476 455366.0811 14.5342 15.4414 SMD 1666200 -21.9841 -6.56408 -10.7138 0 0 -39.6141 PRESSURE: 1666200 -11352.3 312.003 147.48 312.003 -11922.6 45.8438 134.628 56.9369 -13365 GPRESSURE: 1666200 691.536 125.831 -26.9819 53.2011 186.664 304.567 141.429 161.464 -1263.62 PRESSAVG: 1666200 653.824 69.5561 -9.45276 69.5561 297.832 -51.4944 -24.8811 -41.8031 -1068.61 GPRESSAVG: 1666200 658.31 76.5779 -9.71567 72.1774 300.374 -42.2513 -15.6671 -53.5966 -1069.29 ENERGY: 1666200 6425.8027 12184.1085 5048.0868 226.5274 -113340.4293 1102.8148 3.9330 0.0000 35175.8756 -53173.2805 308.1891 -88349.1561 -52991.8349 308.9723 -12213.3171 -128.4740 455535.2140 -38.9838 -36.8693 SMD 1666300 -22.2554 -6.32412 -10.9234 0 0 -25.1237 PRESSURE: 1666300 -11496.7 17.18 319.943 17.18 -11545.6 -289.2 302.25 -270.422 -13502.1 GPRESSURE: 1666300 521.335 -249.25 46.807 72.3577 618.066 10.7575 6.35476 108.578 -1490.56 PRESSAVG: 1666300 595.8 6.37666 27.2622 6.37666 460.105 -42.648 13.9841 -28.6858 -1060.82 GPRESSAVG: 1666300 590.814 0.454814 33.9497 15.8949 465.939 -46.8338 8.56806 -41.2399 -1053.24 ENERGY: 1666300 6463.8457 12311.3631 4958.4410 239.7393 -113464.7885 1100.2581 4.1105 0.0000 35198.6198 -53188.4109 308.3884 -88387.0307 -53007.1234 308.2368 -12181.4509 -117.0518 455797.9843 -1.6382 1.1708 SMD 1666400 -22.3368 -5.68257 -11.0339 0 0 -17.5158 PRESSURE: 1666400 -11517.4 124.716 356.828 124.716 -12043.3 -128.723 339.812 -111.974 -13773.3 GPRESSURE: 1666400 722.339 -13.1774 31.1751 5.72486 355.216 -35.8139 40.9036 -13.1448 -1393.18 PRESSAVG: 1666400 514.292 -41.7753 112.305 -41.7753 555.508 -83.0556 94.2888 -64.908 -1077.51 GPRESSAVG: 1666400 522.192 -28.8758 100.765 -52.3546 557.282 -85.6948 101.642 -47.6133 -1081.06 ENERGY: 1666400 6350.6111 12370.1984 5007.7367 250.4740 -113427.2109 1147.4680 3.3598 0.0000 35153.4286 -53143.9343 307.9925 -88297.3629 -52959.4408 309.1601 -12444.6583 -105.2083 456271.2457 -2.5684 -0.5279 SMD 1666500 -22.0757 -5.66437 -11.4428 0 -0 10.8234 PRESSURE: 1666500 -11405 -176.455 -31.8461 -176.455 -11834.8 180.836 -51.4713 190.265 -13324.8 GPRESSURE: 1666500 800.529 -94.9951 -223.493 -161.094 512.511 277.314 -122.24 143.843 -1115.24 PRESSAVG: 1666500 700.408 -28.5459 103.308 -28.5459 336.007 -113.274 83.3432 -97.2616 -1042.97 GPRESSAVG: 1666500 708.254 -34.6478 116.611 -17.9256 326.466 -116.375 75.8757 -93.1248 -1045.23 ENERGY: 1666500 6456.5717 12313.9116 5007.2391 260.4373 -113478.1733 1313.5035 3.3750 0.0000 34975.1585 -53147.9767 306.4306 -88123.1351 -52961.6639 308.3044 -12188.1865 65.9325 456339.2681 -2.1865 -3.5042 SMD 1666600 -22.4618 -6.16505 -11.772 0 -0 33.6274 PRESSURE: 1666600 -10836.3 -392.182 313.984 -392.182 -11663.6 19.4451 290.798 27.0949 -13067.4 GPRESSURE: 1666600 1341.6 -209.956 73.0109 -95.001 718.875 -247.051 180.395 -150.67 -792.889 PRESSAVG: 1666600 611.56 -3.39869 36.6782 -3.39869 430.053 50.9866 16.7342 56.6436 -1007.75 GPRESSAVG: 1666600 602.664 -0.85127 34.4934 0.197625 427.91 38.3696 22.0292 48.1306 -1015.4 ENERGY: 1666600 6384.3434 12372.3405 4992.7758 241.7560 -113304.7045 1296.1911 4.4201 0.0000 34969.8703 -53043.0073 306.3843 -88012.8776 -52866.0300 308.4131 -11855.7692 422.5282 456655.9812 11.2870 5.0587 SMD 1666700 -22.5276 -6.60149 -11.5294 0 -0 16.7025 PRESSURE: 1666700 -11730 -329.883 130.052 -329.883 -11808.7 -16.3974 107.664 -3.30262 -13469.5 GPRESSURE: 1666700 724.444 -68.3893 147.116 -23.0292 502.358 168.683 97.1775 -54.0489 -1149.21 PRESSAVG: 1666700 602.604 -2.47216 81.1518 -2.47216 439.844 49.9958 58.4087 60.731 -1043.38 GPRESSAVG: 1666700 606.053 -2.1032 82.8855 -6.50492 437.025 61.1397 53.3741 59.6472 -1041.8 ENERGY: 1666700 6398.0822 12286.5990 4954.5922 238.3786 -113653.0516 1358.6415 4.6532 0.0000 35324.2921 -53087.8128 309.4895 -88412.1049 -52904.2641 309.0135 -12336.0330 25.8655 455952.8720 -0.3119 0.4269 SMD 1666800 -22.3581 -6.782 -11.4514 0 -0 11.2174 PRESSURE: 1666800 -11258.9 114.477 190.704 114.477 -11651.9 211.936 167.294 230.22 -12863 GPRESSURE: 1666800 801.973 122.3 1.28544 25.1331 595.927 -49.8419 274.698 162.308 -757.176 PRESSAVG: 1666800 696.431 -5.02852 4.43932 -5.02852 336.994 -19.3514 -15.5862 -3.35839 -1027.5 GPRESSAVG: 1666800 691.071 -3.42 -2.03152 -11.8665 338.927 -20.8751 -4.7412 -0.0608442 -1020.8 ENERGY: 1666800 6357.5626 12289.1250 5020.4028 268.5378 -113729.4594 1526.8088 4.8171 0.0000 35118.9652 -53143.2400 307.6905 -88262.2052 -52950.0326 308.2461 -11924.6266 213.5746 455589.4167 1.9761 3.0651 SMD 1666900 -22.2787 -6.79111 -10.9795 0 0 -21.6449 PRESSURE: 1666900 -11655.8 -81.1659 216.104 -81.1659 -12241 -201.13 204.254 -183.375 -13189.9 GPRESSURE: 1666900 719.394 36.3936 230.523 -158.635 35.9254 -129.394 237.047 -251.451 -1244.03 PRESSAVG: 1666900 755.185 17.5303 1.59855 17.5303 325.672 18.1472 -17.36 32.0864 -1050.86 GPRESSAVG: 1666900 762.544 3.87466 3.03668 32.6008 333.201 14.4725 -20.005 37.0737 -1059.26 ENERGY: 1666900 6458.9199 12210.7367 5003.7437 244.8645 -113676.3258 1346.4519 4.4515 0.0000 35279.2177 -53127.9399 309.0946 -88407.1576 -52940.4619 309.1803 -12362.2037 -162.9052 456514.5824 9.9997 12.1622 SMD 1667000 -22.1795 -6.75647 -11.0475 0 0 -16.9863 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1667000 -11167.9 22.4409 239.078 22.4409 -11564.6 -430.189 214.423 -423.742 -12486.5 GPRESSURE: 1667000 1024.36 -5.49712 247.931 186.967 704.971 -297.856 117.237 -305.869 -591.69 PRESSAVG: 1667000 781.971 -51.3605 -50.248 -51.3605 300.729 65.6603 -68.7167 78.3425 -1085.45 GPRESSAVG: 1667000 774.008 -45.7211 -50.1201 -52.3841 295.563 72.6451 -67.7316 63.6754 -1077.78 TIMING: 1667000 CPU: 38787.2, 0.0233527/step Wall: 38787.2, 0.0233527/step, 28.1075 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1667000 6293.0592 12252.4751 5036.5665 254.2957 -113543.8997 1369.7185 4.3323 0.0000 35198.3926 -53135.0599 308.3864 -88333.4524 -52946.6108 308.9322 -11739.6921 379.2125 456763.9917 -0.9163 -2.7361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1667000 WRITING COORDINATES TO DCD FILE AT STEP 1667000 WRITING COORDINATES TO RESTART FILE AT STEP 1667000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1667000 FINISHED WRITING RESTART VELOCITIES SMD 1667100 -22.0243 -6.53556 -11.0036 0 0 -20.1056 PRESSURE: 1667100 -11560.8 -151.986 -194.342 -151.986 -12084.1 -94.6263 -222.75 -87.5949 -13156.8 GPRESSURE: 1667100 692.424 -142.972 -142.875 -60.3003 363.468 -126.171 -198.793 -23.1475 -1294.37 PRESSAVG: 1667100 693.368 -22.97 -37.0055 -22.97 380.889 -110.304 -64.9306 -102.835 -1065.34 GPRESSAVG: 1667100 686.598 -23.8301 -35.5343 -31.4513 387.544 -103.78 -65.7773 -99.5489 -1061.23 ENERGY: 1667100 6325.4454 12312.6456 5011.4698 255.5536 -113322.7925 1156.5962 3.7564 0.0000 35057.3595 -53199.9659 307.1508 -88257.3255 -53012.0213 308.6547 -12267.2421 -79.4915 456737.3932 2.9711 4.3049 SMD 1667200 -22.4004 -6.36948 -10.8357 0 0 -31.8405 PRESSURE: 1667200 -11268.3 -64.0239 125.495 -64.0239 -11952.6 -152.554 110.11 -150.431 -13229.4 GPRESSURE: 1667200 1146.45 -142.989 144.578 -24.9008 61.7525 -54.2633 18.8366 -100.478 -1284.61 PRESSAVG: 1667200 736.024 14.2737 -61.3821 14.2737 356.58 -20.8451 -81.3686 -15.7452 -1080.68 GPRESSAVG: 1667200 738.392 20.8369 -67.0491 9.04809 354.897 -32.2626 -84.9626 -16.3664 -1082.95 ENERGY: 1667200 6438.0259 12195.1559 4974.3265 243.6197 -113113.8254 1058.7564 1.8968 0.0000 35131.3882 -53070.6561 307.7994 -88202.0443 -52892.8920 308.1936 -12150.1133 -25.4690 456564.2192 3.9740 3.4463 SMD 1667300 -22.3423 -6.01035 -10.9481 0 0 -24.1006 PRESSURE: 1667300 -11623.3 24.0895 -283.816 24.0895 -11699.5 217.606 -287.377 217.413 -13461.2 GPRESSURE: 1667300 546.7 -4.86388 -233.688 28.4673 520.951 267.034 -194.753 317.575 -1342.77 PRESSAVG: 1667300 644.087 -29.6639 -51.7448 -29.6639 441.249 75.3681 -64.2814 75.708 -1095.89 GPRESSAVG: 1667300 651.79 -31.0535 -45.0342 -22.7088 423.064 76.268 -64.1435 77.4292 -1085.09 ENERGY: 1667300 6349.8602 12326.1147 5036.3201 254.7612 -113528.8791 1273.4568 1.7326 0.0000 35286.3014 -53000.3322 309.1566 -88286.6336 -52817.4658 309.1780 -12261.3143 -91.7051 457414.4026 -3.5185 -3.4117 SMD 1667400 -22.099 -6.05436 -10.7561 0 0 -37.5115 PRESSURE: 1667400 -12070.1 412.965 -197.109 412.965 -11865.9 75.8865 -197.04 77.0415 -12804.8 GPRESSURE: 1667400 21.2928 207.042 -255.127 186.846 406.554 63.1723 -145.662 263.821 -979.037 PRESSAVG: 1667400 591.832 71.5269 -132.764 71.5269 500.969 79.6878 -133.709 79.7166 -1091.51 GPRESSAVG: 1667400 588.011 67.8172 -136.451 63.8662 518.309 78.0306 -125.637 87.081 -1106.19 ENERGY: 1667400 6267.2800 12409.9312 5024.4416 249.3928 -113123.3848 1118.4121 1.3693 0.0000 35130.6840 -52921.8739 307.7932 -88052.5579 -52740.3793 308.7168 -12246.9661 -183.7302 457962.3566 0.4285 0.0418 SMD 1667500 -22.2214 -6.47841 -10.7665 0 0 -36.8558 PRESSURE: 1667500 -12021.9 118 -16.0751 118 -11723.3 -216.638 -28.8975 -204.463 -13608.3 GPRESSURE: 1667500 200.596 91.7665 75.2075 -80.3395 467.828 -125.193 57.4765 -193.109 -1423.51 PRESSAVG: 1667500 519.721 24.9135 -18.9871 24.9135 459.309 -83.3447 -24.9097 -76.9592 -946.798 GPRESSAVG: 1667500 524.218 29.9594 -15.359 31.7418 459.583 -85.4237 -31.0471 -75.8988 -945.072 ENERGY: 1667500 6404.5983 12196.4912 5035.1789 259.8452 -113345.2752 1157.1589 1.5772 0.0000 35429.2170 -52861.2085 310.4088 -88290.4255 -52675.4188 309.3542 -12451.1534 -251.6963 457421.7435 10.7440 12.9097 SMD 1667600 -22.0154 -6.52569 -11.2068 0 0 -6.3383 PRESSURE: 1667600 -11132.4 -132.711 -113.223 -132.711 -11889.4 228.884 -127.258 227.42 -13169.6 GPRESSURE: 1667600 1049.65 -161.901 -118.262 -0.519094 583.533 303.032 -91.6034 200.56 -1027.22 PRESSAVG: 1667600 591.473 15.7583 -62.6423 15.7583 456.859 -26.8007 -74.3301 -17.418 -1027.45 GPRESSAVG: 1667600 593.377 12.5231 -66.0901 20.7181 444.922 -20.401 -78.6596 -14.2295 -1017.65 ENERGY: 1667600 6292.3856 12292.2058 5093.1039 261.1972 -113284.2870 1278.3050 1.8878 0.0000 35191.9673 -52873.2345 308.3301 -88065.2018 -52693.7946 310.0737 -12063.7872 201.9867 457654.9472 6.9615 6.8827 SMD 1667700 -22.0247 -6.74608 -10.6573 0 0 -44.5875 PRESSURE: 1667700 -11171.7 6.96243 -63.3818 6.96243 -11858.6 7.98949 -76.8956 0.520414 -12919.2 GPRESSURE: 1667700 1141.85 -246.665 -55.9861 -67.4284 502.226 -105.245 -23.0368 -84.3362 -751.545 PRESSAVG: 1667700 568.573 34.5852 -28.571 34.5852 250.878 -15.0084 -41.0289 -18.792 -903.514 GPRESSAVG: 1667700 562.402 21.177 -19.1795 34.1616 262.471 -19.8569 -36.1116 -31.2543 -912.287 ENERGY: 1667700 6335.3487 12312.2998 5041.5331 254.8022 -113451.2370 1358.1831 1.9717 0.0000 35214.0153 -52933.0831 308.5233 -88147.0984 -52746.7030 309.4217 -11983.1505 297.5088 457328.3034 -28.0210 -29.1383 SMD 1667800 -21.925 -6.55661 -10.4527 0 0 -58.8666 PRESSURE: 1667800 -12081.7 16.3679 -329.403 16.3679 -11873.5 291.481 -349.437 293.218 -13257 GPRESSURE: 1667800 101.546 -71.1802 -257.338 228.039 -158.623 -118.544 -402.032 -71.1684 -1493.11 PRESSAVG: 1667800 656.497 -10.0632 -9.24784 -10.0632 343.239 33.5114 -29.3273 29.0178 -964.591 GPRESSAVG: 1667800 658.155 -5.59432 -32.1167 -13.7077 343.845 24.5884 -22.975 38.0473 -971.318 ENERGY: 1667800 6330.2369 12358.0850 5011.3413 244.2795 -112975.5470 931.1957 3.5662 0.0000 35121.1421 -52975.7003 307.7096 -88096.8424 -52791.0360 309.3034 -12404.0765 -516.7286 458206.0803 11.7148 10.2275 SMD 1667900 -21.9351 -6.44557 -10.6657 0 0 -44.138 PRESSURE: 1667900 -11429.6 40.6759 12.7513 40.6759 -11465.6 118.435 -0.834819 120.541 -12930.8 GPRESSURE: 1667900 859.389 88.0546 -137.896 239.794 640.013 -84.9674 -80.5627 -328.315 -770.012 PRESSAVG: 1667900 505.577 73.7532 116.895 73.7532 318.251 96.9833 99.9808 96.5799 -858.836 GPRESSAVG: 1667900 508.207 86.1775 123.157 76.1839 318.037 109.855 108.094 105.532 -853.882 ENERGY: 1667900 6232.6955 12236.5498 4952.0882 253.5416 -113110.7185 1160.4036 1.8661 0.0000 35277.9608 -52995.6130 309.0836 -88273.5738 -52815.6498 309.0965 -11942.0333 243.1300 456616.6909 -11.6693 -9.2128 SMD 1668000 -21.6795 -6.11327 -10.8982 0 0 -28.0587 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1668000 -11829.4 -13.0216 229.556 -13.0216 -11993.1 -115.37 219.911 -119.985 -13119.4 GPRESSURE: 1668000 730.171 20.6255 30.3204 25.1556 275.465 -158.819 48.419 -96.6658 -679.529 PRESSAVG: 1668000 542.826 140.433 41.7386 140.433 339.675 68.8915 29.7553 68.2792 -846.053 GPRESSAVG: 1668000 542.796 140.623 54.9403 137.518 340.408 67.6555 6.2801 58.3464 -843.499 TIMING: 1668000 CPU: 38810.4, 0.0232498/step Wall: 38810.4, 0.0232498/step, 27.9773 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1668000 6276.0805 12287.2051 5023.7648 268.0763 -113424.2091 1131.5259 3.0893 0.0000 35238.9491 -53195.5181 308.7418 -88434.4672 -53010.4190 309.1017 -12313.9737 108.7024 456115.2348 12.1494 13.2349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1668000 WRITING COORDINATES TO DCD FILE AT STEP 1668000 WRITING COORDINATES TO RESTART FILE AT STEP 1668000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1668000 FINISHED WRITING RESTART VELOCITIES SMD 1668100 -21.8733 -6.32491 -11.1894 0 0 -7.89399 PRESSURE: 1668100 -12532.1 -230.829 173.775 -230.829 -11633.9 301.295 172.645 294.98 -13088.6 GPRESSURE: 1668100 266.519 -38.9413 -5.92673 -145.717 336.243 205.501 205.852 204.71 -818.696 PRESSAVG: 1668100 534.981 144.433 -5.68341 144.433 327.671 80.7047 -11.4262 79.0959 -922.188 GPRESSAVG: 1668100 525.472 130.63 -12.571 145.237 323.833 80.3607 2.95397 81.0759 -926.597 ENERGY: 1668100 6397.4504 12186.6962 5052.8630 260.4268 -113591.1121 1331.0373 2.6922 0.0000 35165.5275 -53194.4186 308.0985 -88359.9461 -53012.2176 308.1487 -12418.2336 -71.9780 455671.7461 -19.8450 -25.7640 SMD 1668200 -21.7828 -6.24728 -11.2661 0 0 -2.63598 PRESSURE: 1668200 -11620.8 139.075 332.313 139.075 -11791.1 13.9406 344.322 9.73776 -12949.1 GPRESSURE: 1668200 509.124 156.858 330.225 244.739 179.099 22.646 242.175 102.109 -821.56 PRESSAVG: 1668200 508.704 45.6697 62.8781 45.6697 368.198 99.0095 70.8533 92.2723 -870.788 GPRESSAVG: 1668200 510.765 55.3566 56.0386 36.6016 361.456 104.516 59.7318 94.4992 -868.52 ENERGY: 1668200 6312.6429 12287.2315 5087.5878 266.5039 -113057.8792 941.9273 3.2486 0.0000 34863.4000 -53295.3372 305.4514 -88158.7372 -53112.2579 308.2249 -12120.3383 -44.4457 456056.5214 2.0380 1.2334 LDB: ============= START OF LOAD BALANCING ============== 38859.5 LDB: ============== END OF LOAD BALANCING =============== 38859.5 SMD 1668300 -22.1256 -6.65423 -11.0141 0 0 -20.2087 PRESSURE: 1668300 -12129.9 243.186 115.351 243.186 -11852.3 215.532 125.296 216.472 -13380.1 GPRESSURE: 1668300 482.151 383.153 195.383 452.548 328.222 160.956 314.715 83.6804 -1200.31 PRESSAVG: 1668300 554.574 124.108 117.162 124.108 322.872 71.9365 126.386 69.9476 -784.067 GPRESSAVG: 1668300 551.633 124.65 127.136 127.013 330.516 68.4884 134.149 65.9732 -781.48 ENERGY: 1668300 6326.8094 12169.4936 5112.3739 254.7315 -113392.4070 1304.1801 3.5594 0.0000 35052.7309 -53168.5282 307.1102 -88221.2591 -52987.9683 308.3348 -12454.1242 -129.9783 455520.1914 31.1265 33.5564 LDB: ============= START OF LOAD BALANCING ============== 38861.9 LDB: TIME 38861.9 LOAD: AVG 1.53728 MAX 1.60029 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25606 LDB: TIME 38861.9 LOAD: AVG 1.53728 MAX 1.60029 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25606 LDB: ============== END OF LOAD BALANCING =============== 38861.9 SMD 1668400 -22.4092 -6.31621 -10.8483 0 0 -31.8011 PRESSURE: 1668400 -11947.8 -118.056 -132.471 -118.056 -12165.6 98.2028 -133.667 98.8286 -13060.9 GPRESSURE: 1668400 607.8 -229.781 -8.41528 -71.5799 272.927 -51.9921 -10.1065 81.7632 -970.656 PRESSAVG: 1668400 558.517 69.3931 96.1375 69.3931 308.171 80.6382 103.481 81.2721 -856.146 GPRESSAVG: 1668400 558.604 57.9397 90.0399 82.4542 314.846 84.1865 101.764 78.7842 -859.859 ENERGY: 1668400 6351.5024 12309.5132 5102.6307 258.3662 -113333.6076 1222.2970 2.4822 0.0000 34914.3548 -53172.4610 305.8979 -88086.8158 -52989.4464 308.4250 -12391.4225 -29.9764 455976.1787 3.5138 4.5302 SMD 1668500 -22.0487 -6.25635 -10.83 0 0 -33.1415 PRESSURE: 1668500 -11610.2 373.565 89.9393 373.565 -11688.9 187.168 81.2801 179.365 -12337.3 GPRESSURE: 1668500 687.781 312.092 79.361 178.519 302.511 104.976 58.5437 90.8035 -546.369 PRESSAVG: 1668500 632.459 169.835 92.1922 169.835 317.508 109.69 84.4619 106.714 -917.3 GPRESSAVG: 1668500 626.498 175.012 102.362 155.302 310.485 103.494 82.8046 111.455 -915.864 ENERGY: 1668500 6286.7451 12327.4590 5140.1123 253.8001 -113465.8729 1188.3261 2.2640 0.0000 35173.0820 -53094.0843 308.1647 -88267.1663 -52906.4922 307.7850 -11878.7951 147.9743 455485.2994 10.8890 7.0396 SMD 1668600 -21.9831 -6.35064 -11.4367 0 -0 8.9388 PRESSURE: 1668600 -11557.1 99.611 -167.673 99.611 -11764.6 378.212 -177.423 370.585 -13157.3 GPRESSURE: 1668600 592.554 1.68528 -92.4649 -132.613 300.073 336.586 66.4059 127.765 -987.65 PRESSAVG: 1668600 517.167 82.6165 -10.2217 82.6165 418.988 72.119 -18.9307 66.2556 -924.577 GPRESSAVG: 1668600 523.869 91.7948 -20.0393 77.9247 410.165 68.4471 -8.29385 58.118 -920.852 ENERGY: 1668600 6263.0189 12264.6575 5110.8520 263.4554 -113315.8552 1251.7125 1.9856 0.0000 35138.9521 -53021.2210 307.8656 -88160.1732 -52839.1308 309.0816 -12159.6504 -31.6742 456869.8504 3.8594 4.3939 SMD 1668700 -22.2342 -5.9725 -11.0012 0 0 -21.3833 PRESSURE: 1668700 -11637.7 169.841 -476.601 169.841 -11680.5 129 -483.53 130.636 -13823.8 GPRESSURE: 1668700 527.344 185.994 -232.618 147.756 359.658 -62.9847 -227.215 -20.4222 -1716.75 PRESSAVG: 1668700 524.698 151.809 76.0111 151.809 538.179 86.1311 70.3856 84.7721 -1053.14 GPRESSAVG: 1668700 526.535 143.655 84.0612 156.338 543.46 89.4508 52.8816 81.5592 -1058.03 ENERGY: 1668700 6277.6129 12149.4464 5035.5189 258.1549 -113152.5888 1123.0538 4.4452 0.0000 35209.8395 -53094.5171 308.4867 -88304.3566 -52902.9277 307.7302 -12380.6574 -276.5835 456425.5492 3.2467 3.9897 SMD 1668800 -22.2316 -5.74071 -11.0412 0 0 -18.678 PRESSURE: 1668800 -11354.4 362.723 -200.324 362.723 -11742.3 121.688 -196.408 116.219 -13038 GPRESSURE: 1668800 644.857 183.49 -159.333 69.2139 368.616 178.627 54.006 -49.5672 -912.965 PRESSAVG: 1668800 685.561 130.416 19.2728 130.416 448.056 61.1044 19.4519 57.9248 -1178.92 GPRESSAVG: 1668800 675.536 130.578 -2.23039 145.458 446.222 56.4121 33.3526 59.9447 -1168.47 ENERGY: 1668800 6375.9595 12009.4421 5041.5262 227.6313 -113539.9435 1334.9854 3.4816 0.0000 35409.3355 -53137.5819 310.2346 -88546.9174 -52949.0795 307.7134 -12044.8975 33.5026 456674.6221 -15.0999 -15.5711 SMD 1668900 -22.1131 -5.85446 -10.9811 0 0 -22.9237 PRESSURE: 1668900 -11999.7 522.727 -41.9143 522.727 -11531.5 161.111 -34.1228 152.167 -13113.5 GPRESSURE: 1668900 310.117 227.124 18.8112 442.907 664.51 -43.1398 -110.519 -69.3346 -980.183 PRESSAVG: 1668900 583.072 73.1429 38.1515 73.1429 487.16 22.0008 43.3263 16.9742 -1015.73 GPRESSAVG: 1668900 589.254 74.58 56.2121 55.7078 499.397 25.1255 32.2052 20.3181 -1018.44 ENERGY: 1668900 6309.7871 12203.1264 5023.5149 237.3719 -113449.0193 1302.6688 2.0473 0.0000 35170.7872 -53199.7156 308.1446 -88370.5029 -53007.3058 308.4001 -12214.9083 -1.8520 457292.8858 18.1660 23.4031 SMD 1669000 -21.8152 -6.0411 -10.9683 0 0 -23.8832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1669000 -11301.1 -15.1611 -9.33949 -15.1611 -11608.3 353.959 -7.99433 357.149 -13597.7 GPRESSURE: 1669000 875.204 -7.95533 -91.8199 8.99452 522.834 140.816 -69.5825 124.447 -1120.22 PRESSAVG: 1669000 679.81 124.436 134.582 124.436 405.655 40.4458 139.838 33.6444 -1098.99 GPRESSAVG: 1669000 682.861 122.372 125.267 131.308 398.954 36.2296 139.247 35.2641 -1097.37 TIMING: 1669000 CPU: 38833.9, 0.0234462/step Wall: 38833.9, 0.0234462/step, 28.2071 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1669000 6346.8257 12124.0480 4993.8848 245.9252 -113449.3830 1327.4429 2.6149 0.0000 35178.6993 -53229.9421 308.2139 -88408.6414 -53046.1386 308.2224 -12169.0234 92.6054 455929.3615 -4.5088 -5.1863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1669000 WRITING COORDINATES TO DCD FILE AT STEP 1669000 WRITING COORDINATES TO RESTART FILE AT STEP 1669000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1669000 FINISHED WRITING RESTART VELOCITIES SMD 1669100 -21.7223 -6.53008 -10.7242 0 0 -40.9095 PRESSURE: 1669100 -11581.2 245.387 158.527 245.387 -11616.4 102.702 157.965 111.186 -12843.8 GPRESSURE: 1669100 662.6 203.693 -27.8239 273.399 475.752 -100.206 41.718 -56.987 -675.29 PRESSAVG: 1669100 660.023 150.642 135.567 150.642 468.991 34.6653 136.569 41.5724 -1065.87 GPRESSAVG: 1669100 658.406 139.976 132.359 149.966 462.734 45.8347 140.7 29.6443 -1070.25 ENERGY: 1669100 6301.7900 12328.9417 5060.6985 257.1792 -113311.0838 1131.9520 3.4539 0.0000 35074.8817 -53152.1867 307.3043 -88227.0685 -52968.5677 308.5749 -12013.8066 154.3540 456747.5914 21.0473 16.9639 SMD 1669200 -21.4372 -6.6496 -10.1645 0 0 -79.8646 PRESSURE: 1669200 -11579.7 26.7645 60.662 26.7645 -12109.3 486.48 57.4598 482.254 -12979.6 GPRESSURE: 1669200 660.958 -10.5134 3.66338 -47.2844 396.655 96.8663 -16.6527 106.777 -908.325 PRESSAVG: 1669200 710.792 125.257 -61.2259 125.257 398.702 156.367 -62.2825 158.457 -1108.8 GPRESSAVG: 1669200 714.131 133.845 -43.4293 125.48 402.841 163.23 -60.7974 161.598 -1116.4 ENERGY: 1669200 6284.4879 12109.5657 5052.6756 261.3626 -113263.9787 1228.0948 3.7941 0.0000 35154.1960 -53169.8021 307.9992 -88323.9980 -52976.4132 308.2241 -12222.8730 49.7625 456763.1003 0.2322 0.1921 SMD 1669300 -21.2629 -6.87377 -10.3395 0 0 -67.7743 PRESSURE: 1669300 -10994.7 199.909 -49.772 199.909 -11490 437.738 -67.1988 424.778 -12855.1 GPRESSURE: 1669300 1106.31 185.397 -221.181 222.701 315.734 247.471 -171.184 -15.684 -803.108 PRESSAVG: 1669300 683.798 143.005 -108.035 143.005 395.258 103.44 -119.792 95.4248 -1198.67 GPRESSAVG: 1669300 681.689 142.939 -110.953 144.419 387.422 92.7057 -124.956 100.148 -1195.05 ENERGY: 1669300 6331.7659 12249.7995 4963.7502 224.8418 -113455.8184 1278.2428 3.9676 0.0000 35241.1646 -53162.2861 308.7612 -88403.4507 -52976.3292 307.8822 -11779.9219 206.3120 456604.7427 -39.8723 -41.9811 SMD 1669400 -21.3554 -6.80858 -10.7002 0 0 -42.7826 PRESSURE: 1669400 -11389.5 0.607751 272.299 0.607751 -11550.7 425.521 267.73 418.55 -13083.1 GPRESSURE: 1669400 279 222.437 52.1265 60.291 165.386 424.05 110.234 92.0083 -1087.8 PRESSAVG: 1669400 624.605 117.155 20.8605 117.155 477.691 245.897 12.124 232.277 -1079.38 GPRESSAVG: 1669400 630.947 114.175 13.73 116.033 479.958 247.172 9.08871 228.946 -1084.64 ENERGY: 1669400 6289.2299 12162.8507 5008.2261 243.5318 -113177.3168 985.1076 3.3654 0.0000 35328.3401 -53156.6652 309.5249 -88485.0053 -52961.4311 307.7114 -12007.7580 -214.4706 456791.3198 7.6379 8.7557 SMD 1669500 -21.9141 -6.76152 -10.6577 0 0 -45.8042 PRESSURE: 1669500 -11112 137.075 227.78 137.075 -11191.8 192.451 212.681 182.11 -13233.9 GPRESSURE: 1669500 1052.36 32.6619 148.558 -19.2566 706.111 134.605 313.676 -43.6256 -921.626 PRESSAVG: 1669500 726.639 153.673 48.4367 153.673 473.96 141.432 39.499 137.005 -1237.24 GPRESSAVG: 1669500 719.848 162.239 51.2982 161.327 486.081 142.985 38.9635 140.724 -1231.06 ENERGY: 1669500 6391.6948 12226.5743 4984.2110 251.8981 -113123.0805 1029.8057 4.1923 0.0000 35205.2879 -53029.4164 308.4468 -88234.7043 -52832.7890 308.4306 -11845.9044 278.9471 457437.6923 -12.2137 -8.3763 SMD 1669600 -22.5852 -6.63554 -10.7167 0 0 -41.7745 PRESSURE: 1669600 -11454.7 188.305 -241.519 188.305 -11337.7 134.36 -258.144 117.163 -13103.2 GPRESSURE: 1669600 970.807 -51.0422 -162.119 221.17 621.954 76.6709 -82.477 52.0824 -925.836 PRESSAVG: 1669600 610.057 96.2338 -45.8641 96.2338 551.477 25.904 -60.6539 12.5226 -1140.21 GPRESSAVG: 1669600 617.301 86.6321 -36.2193 91.2772 552.858 30.5674 -60.7773 14.9753 -1136.28 ENERGY: 1669600 6334.3084 12205.7007 5011.6641 264.0666 -113426.5183 1339.1323 2.1723 0.0000 35209.2112 -53060.2627 308.4812 -88269.4738 -52873.9732 308.3662 -11965.1891 222.3086 457600.5213 7.1076 11.2946 SMD 1669700 -22.3765 -6.55582 -10.5192 0 0 -55.5664 PRESSURE: 1669700 -11906.9 102.688 -53.4651 102.688 -11741.8 140.463 -60.8322 126.845 -13753.8 GPRESSURE: 1669700 259.253 -70.6357 -162.58 -60.2383 36.6603 85.4376 -207.468 228.895 -1553.8 PRESSAVG: 1669700 687.623 172.222 3.03233 172.222 483.439 89.8689 -8.52921 70.5782 -1162.18 GPRESSAVG: 1669700 683.012 176.224 -7.14058 169.417 477.513 78.5319 -1.93046 73.6769 -1168.77 ENERGY: 1669700 6528.9307 12214.4678 5016.3960 237.7677 -113161.4599 1051.6408 2.2383 0.0000 35031.8493 -53078.1693 306.9273 -88110.0187 -52897.3112 308.0322 -12467.5261 -419.2940 457045.1711 2.9592 -2.7494 SMD 1669800 -22.2055 -6.65138 -10.2578 0 0 -73.8014 PRESSURE: 1669800 -11690.6 278.759 172.918 278.759 -12243 314.729 167.62 310.944 -13671.2 GPRESSURE: 1669800 592.673 194.201 7.62106 190.96 175.512 122.379 -37.7312 273.129 -1154.85 PRESSAVG: 1669800 714.229 56.6405 33.429 56.6405 481.426 64.102 22.2393 57.2603 -1063.84 GPRESSAVG: 1669800 716.616 64.9159 32.0764 61.1461 495.126 71.9333 15.0388 54.964 -1066.06 ENERGY: 1669800 6483.5482 12159.8224 5048.4185 232.6568 -113139.7821 1116.1729 2.1793 0.0000 35035.3930 -53061.5910 306.9583 -88096.9840 -52877.5562 308.6298 -12534.9233 -128.8871 456295.2198 43.9375 48.5604 SMD 1669900 -21.7502 -6.61435 -10.3363 0 0 -68.4171 PRESSURE: 1669900 -11592 337.825 238.357 337.825 -11773.1 506.507 241.358 508.503 -12594.6 GPRESSURE: 1669900 775.72 226.25 204.349 209.234 476.447 381.827 223.318 357.427 -516.213 PRESSAVG: 1669900 714.961 172.027 75.0896 172.027 427.605 216.092 77.4888 212.83 -1120.35 GPRESSAVG: 1669900 715.309 174.166 72.14 171.878 413.801 212.279 90.3637 208.79 -1114.17 ENERGY: 1669900 6543.5044 12169.2292 5049.9647 250.1029 -113576.3116 1391.2947 2.7013 0.0000 35061.9696 -53107.5448 307.1912 -88169.5145 -52932.9096 308.1757 -11986.5687 245.3177 455704.0616 7.4067 4.9799 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1670000 -21.5809 -6.61005 -10.6588 0 0 -46.0804 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1670000 -11828.9 -335.315 -218.181 -335.315 -11934.8 350.851 -218.436 353.852 -13830 GPRESSURE: 1670000 552.038 6.24109 -196.647 -160.246 333.884 233.4 -332.076 77.6333 -1297.19 PRESSAVG: 1670000 612.41 13.9662 45.0203 13.9662 572.25 122.629 40.8995 122.245 -1129.82 GPRESSAVG: 1670000 608.969 5.72157 43.2679 16.1647 568.728 125.618 45.0983 118.911 -1126.36 TIMING: 1670000 CPU: 38857.2, 0.0233067/step Wall: 38857.2, 0.0233067/step, 28.0327 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670000 6444.4605 12205.0939 5033.0794 261.4236 -113507.6104 1332.2198 3.9350 0.0000 35113.4138 -53113.9843 307.6419 -88227.3981 -52929.1221 308.6921 -12531.2349 -137.0890 455730.9147 18.2806 17.1130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1670000 WRITING COORDINATES TO DCD FILE AT STEP 1670000 WRITING COORDINATES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART VELOCITIES SMD 1670100 -21.7172 -6.81135 -10.4075 0 0 -63.6091 PRESSURE: 1670100 -11829.9 36.8987 365.481 36.8987 -11610.5 362.069 351.337 365.605 -13387.2 GPRESSURE: 1670100 584.834 136.817 447.666 71.126 513.644 37.4316 247.277 24.9037 -1095.34 PRESSAVG: 1670100 700.046 78.3843 63.3859 78.3843 476.473 121.478 54.8256 125.559 -1107.2 GPRESSAVG: 1670100 695.743 75.8363 69.2263 81.8888 487.125 116.297 42.1996 128.667 -1099.36 ENERGY: 1670100 6404.0562 12210.3052 5028.1536 258.8829 -113447.7698 1189.1268 2.7068 0.0000 35114.5384 -53240.0000 307.6517 -88354.5384 -53053.9242 308.8267 -12275.8512 1.0458 455026.7873 23.1058 27.8345 SMD 1670200 -22.007 -7.02976 -9.91064 0 0 -98.1991 PRESSURE: 1670200 -12243.6 198.886 -306.003 198.886 -11301.9 -36.6222 -319.723 -30.4963 -13072 GPRESSURE: 1670200 153.439 133.975 -25.2206 80.4582 638.273 -272.046 -174.91 -251.64 -877.047 PRESSAVG: 1670200 501.199 61.0322 90.938 61.0322 508.215 104.393 76.4092 109.329 -1092.91 GPRESSAVG: 1670200 504.056 68.643 92.9581 57.0336 495.437 103.241 73.6931 123.928 -1103.14 ENERGY: 1670200 6506.9303 12177.9879 4977.9484 229.9405 -113246.6511 913.9486 3.9714 0.0000 35240.0214 -53195.9027 308.7512 -88435.9241 -53009.4848 307.7334 -12205.8091 -28.4449 454518.7343 -27.8313 -34.5488 SMD 1670300 -21.842 -6.78597 -10.0212 0 0 -90.5879 PRESSURE: 1670300 -11776.2 171.914 40.1562 171.914 -11935.3 196.669 24.6075 201.615 -13028.9 GPRESSURE: 1670300 495.722 106.75 95.9776 -112.884 463.991 279.931 114.682 96.2012 -690.628 PRESSAVG: 1670300 688.508 88.6551 55.0194 88.6551 486.107 96.1084 41.6965 96.8421 -1066.45 GPRESSAVG: 1670300 689.227 83.8278 58.2541 87.093 495.547 104.48 42.609 76.5962 -1069.48 ENERGY: 1670300 6463.2278 12210.6551 5073.6027 224.6930 -113524.9671 1348.0616 2.1110 0.0000 35040.7982 -53161.8178 307.0057 -88202.6160 -52974.1287 308.2082 -12246.7824 89.6952 453533.7216 36.0535 38.4314 SMD 1670400 -21.7958 -6.33919 -10.3227 0 0 -69.7091 PRESSURE: 1670400 -11275.1 -46.3694 435.468 -46.3694 -11868 -183.231 422.554 -190.461 -13084.2 GPRESSURE: 1670400 859.899 -72.3028 272.896 -109.783 410.252 177.454 347.777 29.4837 -538.815 PRESSAVG: 1670400 712.819 110.16 183.943 110.16 459.357 109.27 169.773 108.401 -1186.49 GPRESSAVG: 1670400 711.387 113.502 179.147 113.06 453.623 111.201 162.025 126.249 -1178.21 ENERGY: 1670400 6342.7742 12237.4230 5025.2787 270.9908 -113466.3074 1258.9731 2.7874 0.0000 35155.4305 -53172.6497 308.0100 -88328.0802 -52979.3411 308.0158 -12075.7840 243.7788 453829.7020 -4.7712 -4.3991 SMD 1670500 -21.9008 -6.23371 -10.4822 0 0 -58.6957 PRESSURE: 1670500 -11229.9 153.213 12.1441 153.213 -11585.6 207.893 7.37073 207.917 -13000.3 GPRESSURE: 1670500 824.218 -63.9414 82.1703 42.3803 435.93 77.826 -54.4371 131.161 -702.922 PRESSAVG: 1670500 690.826 148.602 93.0409 148.602 477.226 104.499 83.0786 102.256 -1127.67 GPRESSAVG: 1670500 687.559 146.292 95.0796 145.937 482.595 99.9445 89.1537 92.0187 -1133.16 ENERGY: 1670500 6303.0923 12306.7008 5056.0396 247.1136 -113325.5955 1192.7432 1.4327 0.0000 35024.8545 -53193.6189 306.8660 -88218.4734 -53003.2330 307.9770 -11938.5972 185.7422 455189.8919 13.4611 12.3314 SMD 1670600 -21.9405 -6.34551 -10.6527 0 0 -46.9215 PRESSURE: 1670600 -11640.3 250.229 237.842 250.229 -11733.5 336.725 240.644 346.74 -13737.1 GPRESSURE: 1670600 802.063 309.065 72.9849 84.3427 295.59 223.867 142.418 344.433 -1178.88 PRESSAVG: 1670600 689.564 78.6142 144.703 78.6142 373.638 122.116 144.995 126.906 -1118.78 GPRESSAVG: 1670600 695.222 84.9821 136.621 80.5817 374.504 112.32 149.965 129.676 -1114.56 ENERGY: 1670600 6414.2141 12199.6087 5007.2788 242.7926 -113520.3478 1336.0625 3.4665 0.0000 35184.4828 -53132.4418 308.2646 -88316.9246 -52953.4054 308.2917 -12370.2887 -27.0770 455107.7671 -18.5255 -14.9456 SMD 1670700 -22.1072 -6.29763 -10.986 0 0 -23.8286 PRESSURE: 1670700 -11610.3 104.789 242.561 104.789 -11831.2 192.574 231.937 202.359 -13449.8 GPRESSURE: 1670700 632.478 170.523 174.814 81.7633 350.928 103.494 -78.4265 311.349 -1045.77 PRESSAVG: 1670700 618.522 98.4218 80.4399 98.4218 442.724 135.493 73.9611 145.994 -1024.55 GPRESSAVG: 1670700 623.505 98.8478 84.092 103.659 445.704 143.841 73.1566 139.213 -1035.17 ENERGY: 1670700 6321.2135 12352.0497 5010.9356 248.4466 -113652.3724 1286.4893 2.8246 0.0000 35281.8887 -53148.5243 309.1180 -88430.4130 -52962.9109 309.4650 -12297.0800 -20.7877 454711.5831 12.2319 11.3450 SMD 1670800 -21.5018 -6.29139 -11.3801 0 -0 3.48413 PRESSURE: 1670800 -11731.8 106.228 -87.6845 106.228 -11740.4 105.745 -98.3998 113.155 -13233.1 GPRESSURE: 1670800 366.387 54.3071 -69.5472 196.912 395.789 197.079 -54.138 123.66 -1120.06 PRESSAVG: 1670800 733.368 99.5613 4.55942 99.5613 420.229 116.818 -4.1655 126.983 -1199.15 GPRESSAVG: 1670800 718.202 95.8132 5.03722 102.445 408.557 115.4 -10.7454 126.574 -1191.76 ENERGY: 1670800 6317.4301 12376.4369 5042.8743 239.0543 -113413.3688 1065.8020 2.4083 0.0000 35238.5081 -53130.8549 308.7379 -88369.3629 -52943.7692 309.3037 -12235.0825 -119.2941 455932.1120 -15.1850 -21.6672 SMD 1670900 -21.3699 -6.64475 -10.9712 0 0 -24.9985 PRESSURE: 1670900 -11687 91.0121 -295.399 91.0121 -11964.7 126.063 -310.73 129.176 -13777.7 GPRESSURE: 1670900 756.82 -125.638 -160.611 24.5242 320.953 121.306 -199.001 120.468 -1501.36 PRESSAVG: 1670900 654.742 104.84 -6.69301 104.84 480.522 82.8721 -23.1847 88.2998 -1225.63 GPRESSAVG: 1670900 656.093 95.3341 3.17861 97.6226 482.437 85.5141 -24.2917 92.3051 -1221.52 ENERGY: 1670900 6454.1043 12269.8507 5049.8823 239.3295 -113667.5594 1254.7378 1.9549 0.0000 35252.9738 -53144.7262 308.8646 -88397.7000 -52958.2541 309.1038 -12476.4690 -141.1953 455889.2906 -30.1230 -27.6616 SMD 1671000 -21.3645 -6.78118 -10.3558 0 0 -67.8276 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1671000 -11062.6 207.353 -233.512 207.353 -11403 113.581 -243.053 112.461 -12646.4 GPRESSURE: 1671000 955.669 220.822 -178.305 85.2441 675.513 163.378 -185.97 76.5173 -869.449 PRESSAVG: 1671000 688.402 113.163 -17.4828 113.163 495.829 122.238 -23.4418 123.045 -1224.03 GPRESSAVG: 1671000 696.374 118.614 -24.5413 109.139 490.216 116.1 -13.2481 125.108 -1228.9 TIMING: 1671000 CPU: 38880.5, 0.0233383/step Wall: 38880.5, 0.0233383/step, 28.0643 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1671000 6381.2966 12314.4795 5042.4032 228.3574 -113579.8124 1316.2905 2.4947 0.0000 35175.8983 -53118.5921 308.1893 -88294.4904 -52937.0784 308.6312 -11704.0173 253.9110 456234.3735 -13.2646 -14.1026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1671000 WRITING COORDINATES TO DCD FILE AT STEP 1671000 WRITING COORDINATES TO RESTART FILE AT STEP 1671000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1671000 FINISHED WRITING RESTART VELOCITIES SMD 1671100 -21.5408 -6.9353 -10.3103 0 0 -71.056 PRESSURE: 1671100 -11743.6 64.6524 -150.916 64.6524 -11561.1 138.202 -169.784 128.399 -13623.8 GPRESSURE: 1671100 593.704 67.6815 48.6065 -6.36657 522.308 103.925 -241.798 -36.1125 -1359.01 PRESSAVG: 1671100 619.228 -30.5003 -10.5031 -30.5003 511.677 183.698 -24.17 178.931 -1137.52 GPRESSAVG: 1671100 617.486 -24.2378 -16.1098 -33.7872 519.939 185.906 -22.5461 176.148 -1143.72 ENERGY: 1671100 6386.5473 12174.8996 5096.8795 242.0901 -113650.8073 1345.7713 2.6484 0.0000 35253.3708 -53148.6001 308.8681 -88401.9709 -52959.7220 309.0604 -12309.4958 -80.9981 456683.8338 -2.2043 -2.0996 SMD 1671200 -21.9901 -6.63824 -10.5426 0 0 -54.9877 PRESSURE: 1671200 -11480.7 -147.832 153.664 -147.832 -11876.1 128.861 138.388 118.519 -13325.3 GPRESSURE: 1671200 655.546 100.091 138.431 -117.228 522.352 -55.0378 189.278 99.8713 -907.706 PRESSAVG: 1671200 688.437 51.7929 23.9295 51.7929 471.563 148.253 6.25704 136.416 -1136.02 GPRESSAVG: 1671200 692.491 44.3729 35.4179 66.7636 470.392 150.022 -4.25285 136.197 -1127.74 ENERGY: 1671200 6387.0346 12277.2757 5025.0856 245.3706 -113713.2432 1447.3140 2.4732 0.0000 35235.6038 -53093.0857 308.7124 -88328.6895 -52908.5064 309.1764 -12227.3716 90.0638 455964.6635 7.9943 11.7150 SMD 1671300 -21.7162 -6.68982 -10.633 0 0 -48.7756 PRESSURE: 1671300 -11278.7 -89.6744 340.879 -89.6744 -11894.7 44.4522 327.566 42.2539 -12758.6 GPRESSURE: 1671300 674.25 -36.8958 107.312 7.25272 599.557 -46.4583 178.301 33.8692 -963.595 PRESSAVG: 1671300 644.547 111.682 -57.0812 111.682 419.979 120.499 -74.0417 114.101 -1046.52 GPRESSAVG: 1671300 637.357 110.907 -64.1815 109.134 426.788 124.035 -57.9479 122.425 -1050.93 ENERGY: 1671300 6428.4798 12225.0645 5060.4474 260.4090 -113677.1424 1391.6077 3.0681 0.0000 35151.8606 -53156.2054 307.9787 -88308.0659 -52974.1709 308.9764 -11977.3344 103.4039 456045.2762 6.0022 4.4057 SMD 1671400 -21.1419 -6.47834 -10.6887 0 0 -44.9758 PRESSURE: 1671400 -12260.2 74.37 92.1988 74.37 -12573.9 210.184 85.8006 203.704 -13442.5 GPRESSURE: 1671400 14.4235 108.712 9.82092 169.032 -40.9388 136.472 93.8008 116.707 -1432.32 PRESSAVG: 1671400 524.262 -2.40792 61.8401 -2.40792 440.705 120.524 51.2212 116.74 -939.694 GPRESSAVG: 1671400 519.094 -4.0551 60.0696 -9.52225 445.034 112.08 44.7 114.058 -942.076 ENERGY: 1671400 6521.5033 12189.5125 5041.9397 257.4919 -113735.9013 1271.9639 2.3734 0.0000 35285.0347 -53166.0819 309.1455 -88451.1166 -52976.4972 308.9972 -12758.8507 -486.2777 456393.6011 8.4242 7.3508 SMD 1671500 -21.1376 -6.74713 -10.4128 0 0 -64.2105 PRESSURE: 1671500 -11722.9 2.03007 205.138 2.03007 -11472 -339.17 200.478 -354.83 -12939.8 GPRESSURE: 1671500 816.432 223.077 116.44 155.337 605.268 -171.567 -36.7541 -263.191 -727.648 PRESSAVG: 1671500 561.412 21.2462 16.5341 21.2462 528.581 15.8884 7.71819 3.54907 -998.993 GPRESSAVG: 1671500 567.623 29.5445 15.4307 18.5321 515.675 33.5237 -1.81803 0.465188 -994.831 ENERGY: 1671500 6340.8626 12215.4913 5115.5408 231.3346 -113628.0649 1424.3902 3.4184 0.0000 35164.1416 -53132.8852 308.0863 -88297.0269 -52941.8624 309.0391 -12044.8887 231.3506 456180.9294 30.3332 29.4890 SMD 1671600 -21.3728 -7.44658 -9.87512 0 0 -101.639 PRESSURE: 1671600 -11466.8 -114.983 -68.5562 -114.983 -11444.5 130.32 -78.4585 125.415 -13233.3 GPRESSURE: 1671600 864.347 -214.411 -31.8062 -108.428 450.381 141.905 205.562 155.836 -1056.25 PRESSAVG: 1671600 597.933 30.4991 43.1972 30.4991 479.081 53.7713 35.0591 43.5062 -1099.94 GPRESSAVG: 1671600 596.194 23.8404 52.209 40.599 477.521 36.0093 33.0591 44.7086 -1094.06 ENERGY: 1671600 6402.0233 12169.1759 5086.0753 243.8956 -113427.8207 1361.2825 3.8625 0.0000 35049.7319 -53111.7737 307.0840 -88161.5056 -52929.6862 308.6557 -12048.2020 86.1581 456501.6459 -7.6408 -6.7831 SMD 1671700 -21.7548 -7.54707 -9.46076 0 0 -130.498 PRESSURE: 1671700 -11815.8 -376.26 204.539 -376.26 -11731.2 -22.2969 196.497 -16.4666 -13208.9 GPRESSURE: 1671700 688.477 -280.425 -101.633 -213.58 666.873 -2.52524 -30.1198 -45.2912 -906.842 PRESSAVG: 1671700 568.997 0.698786 91.5892 0.698786 591.738 15.4696 81.6876 17.5826 -1139.1 GPRESSAVG: 1671700 572.95 5.30656 85.0292 -3.80445 608.042 13.4293 88.76 18.2944 -1148.25 ENERGY: 1671700 6387.4540 12129.5554 5086.0958 252.8892 -113757.8056 1447.6631 4.5188 0.0000 35238.2108 -53211.4185 308.7353 -88449.6292 -53033.8221 309.0122 -12251.9690 149.5027 455907.3006 7.2113 10.9155 SMD 1671800 -21.9261 -6.83245 -9.3841 0 0 -135.894 PRESSURE: 1671800 -11950.6 -393.332 113.878 -393.332 -11962.1 -123.567 108.391 -112.576 -13384.4 GPRESSURE: 1671800 335.71 -225.881 -165.748 -155.941 443.81 -99.5016 -136.839 -25.0023 -1077.36 PRESSAVG: 1671800 487.759 -12.7528 15.2377 -12.7528 476.83 118.973 8.97154 125.311 -1024.69 GPRESSAVG: 1671800 483.807 -21.4059 10.2486 -10.7663 474.265 123.242 4.18384 127.105 -1030.19 ENERGY: 1671800 6295.5903 12178.6601 5095.5656 232.3794 -113948.2650 1465.9616 3.3495 0.0000 35527.7830 -53148.9756 311.2723 -88676.7586 -52964.5723 308.9475 -12432.3406 -99.2811 455179.2374 -20.0322 -24.0389 SMD 1671900 -22.0398 -6.16725 -9.92161 0 0 -98.6175 PRESSURE: 1671900 -11219.8 -228.528 62.3598 -228.528 -11344.8 150.002 47.4557 160.732 -12965.5 GPRESSURE: 1671900 734.776 -234.955 148.806 -198.382 974.254 -102.67 198.887 73.9008 -911.938 PRESSAVG: 1671900 579.312 23.793 13.3633 23.793 579.118 -28.3185 3.97298 -18.1625 -1050.56 GPRESSAVG: 1671900 575.136 38.0393 18.3948 16.9005 565.916 -24.0438 5.55571 -24.4835 -1049.27 ENERGY: 1671900 6274.3628 12337.7511 5102.8972 234.2548 -113648.2132 1401.3634 3.5642 0.0000 35045.2887 -53248.7310 307.0450 -88294.0197 -53059.5966 309.0477 -11843.3675 265.6972 455069.7884 35.9551 30.5932 SMD 1672000 -22.6031 -6.6977 -10.0324 0 0 -90.9887 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1672000 -11644.5 347.888 -131.146 347.888 -11912.6 202.985 -130.993 205.51 -12925.7 GPRESSURE: 1672000 677.28 349.036 31.9143 32.1722 226.539 17.5671 -150.773 110.042 -1098.5 PRESSAVG: 1672000 605.184 7.4989 56.4933 7.4989 433.819 90.7561 47.7698 97.1744 -1142.75 GPRESSAVG: 1672000 614.086 2.3051 64.2371 15.3315 441.123 97.724 45.8629 98.4175 -1149.16 TIMING: 1672000 CPU: 38903.9, 0.0234009/step Wall: 38903.9, 0.0234009/step, 28.1331 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1672000 6345.9493 12156.7608 5085.5546 240.2481 -113359.8431 1142.4613 2.1627 0.0000 35168.0545 -53218.6517 308.1206 -88386.7062 -53038.2626 308.1056 -12160.9569 -64.8937 455401.8474 -34.5831 -31.3152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1672000 WRITING COORDINATES TO DCD FILE AT STEP 1672000 WRITING COORDINATES TO RESTART FILE AT STEP 1672000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1672000 FINISHED WRITING RESTART VELOCITIES SMD 1672100 -22.6107 -7.07728 -10.0386 0 0 -90.628 PRESSURE: 1672100 -11653.7 -84.3211 292.684 -84.3211 -11534.3 -1.58515 303.438 -3.20483 -13046.6 GPRESSURE: 1672100 519.135 33.7329 209.506 -153.534 639.216 58.2366 352.234 -28.0307 -1087.84 PRESSAVG: 1672100 677.47 54.8437 38.5371 54.8437 414.751 17.6743 47.0055 17.9549 -1042.33 GPRESSAVG: 1672100 675.288 47.2804 28.3417 58.6948 417.496 2.3797 52.3137 19.5952 -1039.36 ENERGY: 1672100 6409.0425 12229.0866 5124.6978 252.8467 -113376.2137 1156.4409 1.6131 0.0000 35041.8920 -53160.5942 307.0153 -88202.4862 -52982.9345 307.9764 -12078.1785 23.5024 454650.2523 16.6313 17.8073 SMD 1672200 -22.414 -6.99916 -9.95362 0 0 -96.6024 PRESSURE: 1672200 -10551.1 -153.635 -146.36 -153.635 -11265.4 9.86012 -135.711 13.8398 -12950.5 GPRESSURE: 1672200 1405.61 38.2348 -108.9 253.407 931.321 -4.81243 -97.1361 156.125 -857.41 PRESSAVG: 1672200 648.754 -11.8597 141.85 -11.8597 508.244 -17.4705 149.149 -15.9539 -1150.28 GPRESSAVG: 1672200 648.664 -9.14747 143.612 -17.9705 509.181 -20.8103 149.092 -14.7378 -1146.42 ENERGY: 1672200 6245.5571 12272.6218 5101.7737 247.3934 -113573.9634 1335.2516 2.2719 0.0000 35123.7094 -53245.3845 307.7321 -88369.0938 -53063.5641 308.1169 -11589.0112 493.1720 455202.9265 2.2381 3.8086 LDB: ============= START OF LOAD BALANCING ============== 38953 LDB: ============== END OF LOAD BALANCING =============== 38953 SMD 1672300 -21.8864 -6.96017 -9.85293 0 0 -103.667 PRESSURE: 1672300 -11622.5 223.499 249.5 223.499 -11285 -223.957 259.246 -220.145 -13158.1 GPRESSURE: 1672300 928.255 226.268 255.879 18.5538 803.243 -22.4429 280.961 13.3874 -1025.81 PRESSAVG: 1672300 593.559 53.0254 -37.1352 53.0254 475.526 -6.0162 -28.9178 -2.08306 -1198.27 GPRESSAVG: 1672300 597.366 61.5952 -28.0589 45.9278 474.606 -1.69636 -30.4641 -8.8067 -1188.04 ENERGY: 1672300 6399.9925 12093.9113 5045.2974 251.4793 -113658.7908 1234.2646 2.1098 0.0000 35268.3189 -53363.4170 308.9991 -88631.7359 -53173.5221 308.4680 -12021.8590 235.2301 455383.2564 -43.0615 -38.6879 LDB: ============= START OF LOAD BALANCING ============== 38955.4 LDB: TIME 38955.4 LOAD: AVG 1.54661 MAX 1.60348 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26415 LDB: TIME 38955.4 LOAD: AVG 1.54661 MAX 1.60348 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26415 LDB: ============== END OF LOAD BALANCING =============== 38955.4 SMD 1672400 -21.5319 -7.39671 -10.1784 0 0 -81.1212 PRESSURE: 1672400 -11922 201.999 -355.972 201.999 -11677.3 -164.448 -352.059 -164.017 -13508 GPRESSURE: 1672400 308.167 -18.0093 -405.139 -103.891 449.089 -125.304 -127.359 -81.3665 -1363.06 PRESSAVG: 1672400 631.444 77.4311 3.40966 77.4311 535.778 -61.5936 10.9449 -61.1433 -1079.57 GPRESSAVG: 1672400 632.133 67.7197 -7.15574 79.8642 531.072 -53.7397 5.69651 -49.3416 -1084.17 ENERGY: 1672400 6375.1978 12314.7010 5064.9657 244.9656 -113512.9923 1109.6251 1.3025 0.0000 35055.6375 -53346.5973 307.1357 -88402.2347 -53157.8459 308.8668 -12369.1059 -201.9342 455469.3407 29.2157 26.3455 SMD 1672500 -21.4963 -7.34424 -10.6049 0 0 -51.5606 PRESSURE: 1672500 -11708.9 234.749 -18.7768 234.749 -11403.8 138.15 -15.4513 125.795 -13523 GPRESSURE: 1672500 687.873 255.307 -3.19201 114.608 459.346 70.3089 54.1736 69.6558 -1180.4 PRESSAVG: 1672500 638.018 138.319 27.995 138.319 414.616 -98.12 31.9409 -104.596 -1142.07 GPRESSAVG: 1672500 633.298 138.539 26.1988 139.037 419.069 -95.3798 42.5732 -109 -1146.03 ENERGY: 1672500 6361.6304 12269.6926 5063.6924 264.0690 -113499.8677 1251.5182 1.4402 0.0000 35043.0246 -53244.8002 307.0252 -88287.8248 -53058.0573 307.6327 -12211.9132 -11.0587 455295.1966 -29.8112 -31.2225 SMD 1672600 -22.0962 -6.93794 -10.6024 0 0 -51.8024 PRESSURE: 1672600 -11546.2 171.942 -57.3385 171.942 -11557 -46.3284 -66.4733 -61.5959 -13335.9 GPRESSURE: 1672600 720.024 228.702 -184.742 187.765 474.759 -85.2288 -52.0907 14.3306 -1011.94 PRESSAVG: 1672600 607.301 122.191 -33.0662 122.191 575.401 -53.731 -35.5109 -69.8347 -1138.57 GPRESSAVG: 1672600 605.131 125.283 -21.751 121.178 574.659 -63.8952 -42.3185 -61.5011 -1140.42 ENERGY: 1672600 6422.4224 12208.1551 5059.6935 257.0020 -113952.8382 1525.1070 2.1409 0.0000 35234.3920 -53243.9253 308.7018 -88478.3173 -53063.8949 308.4546 -12146.3520 60.9464 454365.2418 14.7120 13.1216 SMD 1672700 -22.3438 -6.62418 -10.1899 0 0 -80.5304 PRESSURE: 1672700 -11449.7 -65.9333 -425.501 -65.9333 -10796.3 -235.758 -426.651 -249.092 -13312.5 GPRESSURE: 1672700 819.527 -33.1511 -301.209 -32.1861 1114.78 -263.682 -330.306 -102.678 -812.719 PRESSAVG: 1672700 542.727 28.6017 0.39569 28.6017 548.892 -24.6315 -3.36465 -37.4419 -1119.43 GPRESSAVG: 1672700 541.194 29.4914 -5.34255 38.1341 540.749 -30.8363 -11.7957 -43.6588 -1106.94 ENERGY: 1672700 6401.9635 12334.2467 5051.8510 274.6979 -113583.2508 1223.5168 2.0877 0.0000 34998.1982 -53296.6890 306.6324 -88294.8872 -53111.9924 308.7399 -11852.8577 373.8609 456870.4140 -9.2719 -8.3318 SMD 1672800 -22.1814 -6.69638 -10.243 0 0 -76.913 PRESSURE: 1672800 -11890.1 181.672 55.0717 181.672 -11727.5 -134.592 52.8293 -150.762 -13940.4 GPRESSURE: 1672800 236.34 79.2326 -14.4738 0.08383 395.857 -164.591 -3.53633 -82.1043 -1494.81 PRESSAVG: 1672800 504.378 65.8328 -38.5348 65.8328 490.5 -2.73373 -38.8615 -14.5642 -984.245 GPRESSAVG: 1672800 512.533 61.8961 -37.9483 62.7545 492.05 6.48167 -34.5171 -22.4177 -986.636 ENERGY: 1672800 6467.6255 12297.7027 5069.8873 273.7024 -113714.5335 1387.9833 1.7507 0.0000 34972.9506 -53242.9309 306.4112 -88215.8815 -53063.1546 308.8375 -12519.3470 -287.5369 456198.6796 3.5440 5.9822 SMD 1672900 -22.1666 -6.92763 -10.6018 0 0 -52.0533 PRESSURE: 1672900 -11183.5 -101.053 92.0321 -101.053 -11896.8 152.557 78.1746 138.801 -12753.8 GPRESSURE: 1672900 701.158 -189.484 -10.5075 -7.79174 518.307 32.9361 83.2929 138.306 -546.377 PRESSAVG: 1672900 471.703 6.5243 75.6894 6.5243 521.178 7.48955 68.7339 -6.35405 -1007.58 GPRESSAVG: 1672900 465.562 13.0811 71.6436 3.36284 517.773 16.4057 83.7755 -4.02624 -1010.33 ENERGY: 1672900 6328.7389 12267.9650 5010.4436 260.5115 -113696.3631 1434.5125 1.4321 0.0000 35119.6967 -53273.0628 307.6969 -88392.7595 -53084.8603 307.9003 -11944.6768 224.3624 456190.2316 -4.9000 -8.9978 SMD 1673000 -22.1292 -7.56634 -10.7046 0 0 -44.9807 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1673000 -12206.4 -112.324 192.482 -112.324 -11933.9 -70.8574 180.748 -90.32 -13180.5 GPRESSURE: 1673000 153.781 -150.893 -18.0146 -217.21 431.466 -65.5392 -82.5902 154.478 -898.609 PRESSAVG: 1673000 396 14.0947 75.6374 14.0947 410.738 -25.0927 58.2991 -47.6273 -834.996 GPRESSAVG: 1673000 393.421 10.6225 81.8168 23.1655 418.893 -36.2342 44.1415 -48.2945 -843.658 TIMING: 1673000 CPU: 38927.2, 0.0232697/step Wall: 38927.2, 0.0232697/step, 27.9688 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1673000 6336.2751 12135.5128 5042.5236 249.6245 -113593.9360 1311.6050 3.2871 0.0000 35247.7546 -53267.3533 308.8189 -88515.1079 -53075.0826 307.5930 -12440.2674 -104.4540 455688.6967 -9.4193 -10.4482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1673000 WRITING COORDINATES TO DCD FILE AT STEP 1673000 WRITING COORDINATES TO RESTART FILE AT STEP 1673000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1673000 FINISHED WRITING RESTART VELOCITIES SMD 1673100 -22.2971 -7.94148 -10.8571 0 0 -34.4577 PRESSURE: 1673100 -12111.5 -249.608 157.245 -249.608 -11053.7 -460.592 155.168 -467.036 -13040.3 GPRESSURE: 1673100 332.118 -280.117 121.771 -172.543 672.733 -240.554 -116.424 -93.5933 -1096.95 PRESSAVG: 1673100 544.082 -37.196 102.047 -37.196 372.892 -24.9507 92.0227 -40.0699 -940.672 GPRESSAVG: 1673100 549.072 -31.5074 97.2961 -46.5541 374 -27.5526 101.75 -35.3497 -936.745 ENERGY: 1673100 6318.3639 12266.3084 5062.6181 247.8275 -113580.5541 1229.9097 2.3344 0.0000 35127.4605 -53325.7315 307.7650 -88453.1921 -53140.1725 307.6890 -12068.5199 -30.7008 455646.0813 -7.8995 -4.5574 SMD 1673200 -21.9026 -7.56471 -11.4317 0 -0 5.39892 PRESSURE: 1673200 -11651.6 -376.737 193.74 -376.737 -11272 -407.18 185.144 -401.551 -12815 GPRESSURE: 1673200 510.885 -202.029 86.6848 -287.659 851.051 -274.533 -1.70099 -230.321 -725.521 PRESSAVG: 1673200 541.513 -66.643 29.6663 -66.643 523.892 6.06432 26.0004 5.29283 -1112.88 GPRESSAVG: 1673200 544.493 -70.6516 28.124 -73.8628 512.563 1.21156 31.5605 1.09574 -1103.61 ENERGY: 1673200 6376.1624 12293.2786 5032.5762 240.9171 -114067.7392 1637.1188 2.7294 0.0000 35096.0511 -53388.9056 307.4898 -88484.9567 -53203.6915 308.8005 -11912.8888 212.1384 453802.0343 -15.8239 -15.5184 SMD 1673300 -21.415 -7.42732 -11.382 0 -0 1.87378 PRESSURE: 1673300 -12052.1 -36.6197 248.699 -36.6197 -11710.5 -137.164 249.652 -135.472 -12921 GPRESSURE: 1673300 297.898 41.8884 169.346 -41.0089 543.619 -180.372 73.2338 -116.852 -891.913 PRESSAVG: 1673300 565.658 -53.4899 -31.7298 -53.4899 544.697 -129.037 -34.4078 -124.701 -1058.1 GPRESSAVG: 1673300 563.195 -57.5524 -27.5358 -46.0121 552.853 -121.617 -43.8686 -126.934 -1063.5 ENERGY: 1673300 6278.4860 12205.6880 5041.3314 241.3242 -113447.6695 1178.9793 3.5530 0.0000 35144.1047 -53354.2029 307.9108 -88498.3077 -53163.1745 308.4595 -12227.8630 -16.7988 456012.0351 17.4170 17.5148 SMD 1673400 -21.3467 -8.31494 -10.5961 0 0 -52.7966 PRESSURE: 1673400 -12284.4 252.826 104.196 252.826 -12141.2 -185.437 121.081 -181.881 -13479.5 GPRESSURE: 1673400 126.906 153.724 -38.6013 104.78 60.9711 -67.9774 146.371 -276.394 -1269.58 PRESSAVG: 1673400 527.319 -63.7166 25.1979 -63.7166 425.958 -52.5478 33.3981 -48.3034 -1007.22 GPRESSAVG: 1673400 528.661 -64.4574 28.6679 -62.0182 433.155 -48.9115 27.8222 -38.2214 -1008.74 ENERGY: 1673400 6272.9702 12172.7011 5018.5963 250.1688 -113528.5530 1425.5372 3.2594 0.0000 35100.8546 -53284.4655 307.5319 -88385.3201 -53096.8076 308.1228 -12635.0290 -360.5673 455846.1532 -17.9814 -15.6398 SMD 1673500 -21.5987 -8.33664 -10.1396 0 0 -84.5839 PRESSURE: 1673500 -11537.6 -49.147 -5.37047 -49.147 -11622.6 136.951 6.28449 143.873 -12869.3 GPRESSURE: 1673500 985.33 -54.2054 103.613 -179.381 894.885 115.779 -21.1697 190.141 -529.396 PRESSAVG: 1673500 560.07 6.1329 2.93783 6.1329 401.316 -70.7989 18.533 -66.5943 -986.629 GPRESSAVG: 1673500 561.072 7.80387 -4.00975 3.54837 399.097 -75.2636 30.8751 -76.1763 -984.831 ENERGY: 1673500 6323.8835 12287.9763 5040.9175 235.6555 -113839.4439 1539.5821 2.7733 0.0000 35100.1717 -53308.4839 307.5259 -88408.6556 -53126.4020 307.6050 -12009.8508 450.2728 456060.8672 -8.4144 -8.2207 SMD 1673600 -21.8065 -7.69553 -10.2295 0 0 -78.4065 PRESSURE: 1673600 -11464.2 98.4417 -112.486 98.4417 -11725.7 -201.129 -104.677 -197.786 -13149.2 GPRESSURE: 1673600 1071.7 292.84 -224.914 -91.7451 714.85 73.063 -11.9872 -52.0781 -879.199 PRESSAVG: 1673600 651.009 70.1183 -41.425 70.1183 437.78 -33.1835 -32.2639 -26.6534 -1097.59 GPRESSAVG: 1673600 652.64 74.6493 -41.6802 59.9401 429.694 -23.5784 -30.4582 -21.0525 -1101.62 ENERGY: 1673600 6415.5958 12236.2088 5048.8683 244.4897 -113861.6985 1639.2938 1.6363 0.0000 34930.8575 -53344.7484 306.0424 -88275.6059 -53162.7818 307.4478 -12113.0420 302.4503 453947.8197 -2.9327 -6.4275 SMD 1673700 -21.7048 -6.9256 -10.3074 0 0 -73.0622 PRESSURE: 1673700 -11681 -138.679 -33.1374 -138.679 -11867.9 369.559 -22.6611 372.402 -13028.4 GPRESSURE: 1673700 664.019 82.9026 -61.8014 12.1076 739.851 252.974 110.077 269.111 -637.091 PRESSAVG: 1673700 646.38 58.2785 -75.9074 58.2785 481.093 -84.8271 -65.9567 -83.3238 -1072.9 GPRESSAVG: 1673700 642.732 47.1017 -76.3789 70.473 478.714 -89.2012 -69.7368 -90.0856 -1073.49 ENERGY: 1673700 6460.3979 12125.0285 5054.0375 244.8332 -113821.4228 1472.4458 2.3982 0.0000 35163.0224 -53299.2592 308.0765 -88462.2817 -53118.5821 307.9674 -12192.4266 255.5928 454148.5844 18.1907 15.9842 SMD 1673800 -21.8468 -6.83162 -10.6923 0 0 -46.3887 PRESSURE: 1673800 -11617.1 118.035 -155.876 118.035 -12131.9 562.459 -142.751 560.7 -12890.3 GPRESSURE: 1673800 626.261 80.8655 -145.796 44.5553 218.569 419.618 -158.248 446.086 -885.487 PRESSAVG: 1673800 592.661 53.9349 -142.261 53.9349 552.72 42.9009 -125.856 44.4697 -1167.04 GPRESSAVG: 1673800 585.635 61.8578 -141.361 60.2143 557.048 32.7677 -129.081 39.2675 -1167.3 ENERGY: 1673800 6443.2898 12256.6001 4991.5539 250.6574 -113621.7979 1382.7028 2.6287 0.0000 34984.8194 -53309.5458 306.5152 -88294.3652 -53129.7796 307.7954 -12213.0949 -13.5521 455733.9731 -7.2214 -8.2072 SMD 1673900 -22.1844 -6.74844 -10.9056 0 0 -31.6378 PRESSURE: 1673900 -11379.6 -343.705 293.727 -343.705 -11183.3 178.391 316.896 163.65 -12770.6 GPRESSURE: 1673900 903.955 -282.414 226.648 -292.947 941.109 216.409 106.098 45.7791 -786.449 PRESSAVG: 1673900 676.06 12.2261 17.6959 12.2261 377.4 111.351 32.7457 98.0985 -1095.99 GPRESSAVG: 1673900 680.161 11.7853 28.4667 -2.64525 374.538 127.384 32.6036 108.803 -1090.86 ENERGY: 1673900 6356.9973 12194.1791 4995.1641 244.1613 -113970.9432 1570.0785 3.8017 0.0000 35399.0644 -53207.4967 310.1446 -88606.5611 -53020.8982 308.6795 -11777.8128 352.8717 454783.0894 -14.1771 -12.0552 SMD 1674000 -22.4159 -6.50518 -10.7633 0 0 -41.5968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1674000 -11090.1 -135.229 35.5636 -135.229 -12002.1 -274.328 44.0028 -287.363 -13285.2 GPRESSURE: 1674000 795.952 69.3138 43.576 111.299 348.104 -469.132 -2.83401 -234.712 -1212.1 PRESSAVG: 1674000 706.688 -83.3133 -3.17072 -83.3133 374.264 108.878 11.9836 93.0074 -1099.62 GPRESSAVG: 1674000 709.664 -92.8291 -11.9387 -79.9566 374.484 103.29 17.2708 99.7731 -1105.36 TIMING: 1674000 CPU: 38950.5, 0.0232675/step Wall: 38950.5, 0.0232675/step, 27.9598 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1674000 6404.1761 12179.5582 5044.1207 284.7092 -113425.7779 1260.6481 5.4012 0.0000 35060.5644 -53186.6000 307.1789 -88247.1644 -52995.5761 308.5215 -12125.8236 -22.6798 456659.8187 -6.2240 -7.0704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1674000 WRITING COORDINATES TO DCD FILE AT STEP 1674000 WRITING COORDINATES TO RESTART FILE AT STEP 1674000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1674000 FINISHED WRITING RESTART VELOCITIES SMD 1674100 -22.128 -6.77544 -11.011 0 0 -24.4555 PRESSURE: 1674100 -11515.2 -136.666 -176.295 -136.666 -12081.7 -169.029 -171.056 -184.694 -13223.6 GPRESSURE: 1674100 857.583 -169.619 12.2586 -189.043 424.587 -104.048 -47.7196 -228.58 -1039.38 PRESSAVG: 1674100 677.614 15.1066 -137.855 15.1066 382.67 29.5826 -126.333 13.0965 -1120.07 GPRESSAVG: 1674100 685.774 20.2993 -140.556 11.4056 388.84 27.501 -133.761 -2.00755 -1122.54 ENERGY: 1674100 6458.2547 12248.5272 5030.7707 258.6728 -113802.5956 1574.7121 3.3838 0.0000 35137.7060 -53090.5683 307.8547 -88228.2743 -52905.1856 308.7084 -12273.4974 80.9285 455478.8491 -19.9275 -15.9741 SMD 1674200 -21.8179 -7.10752 -11.4718 0 -0 7.48868 PRESSURE: 1674200 -12008.1 12.4852 108.87 12.4852 -12358.5 -45.0012 111.07 -68.4348 -13865 GPRESSURE: 1674200 212.91 9.12487 181.336 -363.155 14.4636 14.1742 97.7079 44.4976 -1541.85 PRESSAVG: 1674200 682.187 -13.9205 -40.106 -13.9205 471.954 -9.82659 -37.4324 -27.4948 -1047.3 GPRESSAVG: 1674200 673.565 -18.7455 -41.1188 -9.72283 466.174 -14.7904 -31.4831 -23.0651 -1042.21 ENERGY: 1674200 6455.5728 12292.0202 5108.3454 246.4347 -113584.8650 1209.2639 2.9555 0.0000 35145.0867 -53125.1859 307.9194 -88270.2726 -52935.4127 309.3836 -12743.8723 -438.1579 456918.4145 35.6131 32.5098 SMD 1674300 -21.4819 -7.448 -11.488 0 -0 8.54414 PRESSURE: 1674300 -11470.4 8.33756 -252.427 8.33756 -11445.5 -275.361 -249.559 -286.03 -13589.7 GPRESSURE: 1674300 787.878 109.106 -127.84 85.2458 865.669 -177.897 -24.9229 -100.599 -1377.92 PRESSAVG: 1674300 618.76 25.5023 -36.3072 25.5023 432.289 -5.04324 -31.7922 -22.4571 -1073.26 GPRESSAVG: 1674300 614.745 34.223 -31.2429 25.1193 429.836 -7.07854 -34.3712 -14.6468 -1068.59 ENERGY: 1674300 6351.2830 12277.7948 5025.9799 265.4018 -113707.8726 1372.1191 3.6065 0.0000 35301.4737 -53110.2139 309.2896 -88411.6876 -52920.8713 308.5172 -12168.5451 91.8754 456330.7500 -7.4037 -8.0027 SMD 1674400 -21.2712 -7.63113 -11.6268 0 -0 18.1174 PRESSURE: 1674400 -11796.5 -155.32 221.372 -155.32 -11408.7 -205.566 222.321 -219.577 -13435.1 GPRESSURE: 1674400 708.244 -125.136 145.557 -289.586 705.773 -291.714 66.4494 -257.958 -1255.34 PRESSAVG: 1674400 608.619 -60.994 12.7531 -60.994 445.489 -75.8121 11.7791 -86.3439 -1094.71 GPRESSAVG: 1674400 608.399 -66.9589 10.4 -55.7066 448.328 -73.7132 1.50932 -94.9227 -1097.38 ENERGY: 1674400 6457.3050 12306.8741 4980.4681 265.7593 -113559.4879 1374.1937 4.1568 0.0000 35087.9891 -53082.7418 307.4191 -88170.7309 -52903.9183 309.3211 -12213.4308 52.8935 457383.6495 -13.5343 -13.5516 SMD 1674500 -20.7537 -7.58596 -11.8632 0 -0 34.4752 PRESSURE: 1674500 -11609 229.649 205.74 229.649 -11616.2 122.242 210.04 104.882 -13735 GPRESSURE: 1674500 681.65 319.3 233.621 87.7367 648.792 66.905 277.697 78.6279 -1260.98 PRESSAVG: 1674500 572.295 -66.9717 40.1467 -66.9717 461.898 48.2517 42.1573 32.5541 -1138.13 GPRESSAVG: 1674500 578.239 -51.3739 38.1013 -74.5409 462.017 51.1147 43.1375 32.7756 -1139 ENERGY: 1674500 6373.9614 12289.9141 5040.8762 256.6703 -113647.2870 1246.3819 6.7802 0.0000 35286.8096 -53145.8932 309.1611 -88432.7028 -52956.3414 308.6900 -12320.0702 23.1541 457193.6814 -34.6441 -32.9149 SMD 1674600 -20.5622 -7.89344 -11.8495 0 -0 33.455 PRESSURE: 1674600 -11382.3 211.877 21.7337 211.877 -11845.2 247.775 19.3776 227.42 -13214.9 GPRESSURE: 1674600 739.029 186.935 -105.789 125.325 466.776 132.229 -99.8002 113.717 -1017.07 PRESSAVG: 1674600 607.846 113.382 -2.08513 113.382 511.207 104.59 -0.645415 82.1906 -1044.57 GPRESSAVG: 1674600 602.252 101.1 2.48931 117.002 511.346 108.667 -2.68395 93.2388 -1051.64 ENERGY: 1674600 6335.9192 12275.1438 5051.7235 250.0330 -113703.8882 1377.5770 6.0533 0.0000 35187.8660 -53219.5724 308.2942 -88407.4383 -53036.2137 309.3038 -12147.4692 62.9131 455960.1596 24.8269 20.6541 SMD 1674700 -20.5678 -8.08611 -12.0487 0 -0 47.228 PRESSURE: 1674700 -11254.2 -366.755 154.731 -366.755 -11530.5 372.976 150.512 361.257 -13788.1 GPRESSURE: 1674700 623.718 -97.9567 16.8189 -148.955 356.907 149.143 103.927 206.141 -1719.72 PRESSAVG: 1674700 734.343 63.1822 -9.11458 63.1822 498.037 65.1061 -13.0478 51.0746 -1222.3 GPRESSAVG: 1674700 745.94 73.4307 -16.4302 57.0942 494.689 65.1087 -1.68633 48.2507 -1220.57 ENERGY: 1674700 6374.5451 12166.2612 5052.4061 242.9784 -113415.6004 1031.3292 4.0808 0.0000 35217.9134 -53326.0864 308.5575 -88543.9998 -53137.7812 308.7894 -12190.8993 -246.3660 457147.1126 3.3612 6.6858 SMD 1674800 -20.648 -8.00615 -12.156 0 -0 54.61 PRESSURE: 1674800 -11291.5 -44.397 -278.368 -44.397 -11618.4 -170.51 -268.295 -184.061 -13589.4 GPRESSURE: 1674800 846.351 -119.375 -149.521 31.2506 550.385 -21.5787 -26.1885 -111.542 -1275.06 PRESSAVG: 1674800 759.442 -17.6401 -5.66401 -17.6401 542.091 57.4142 -0.111046 44.0382 -1258.8 GPRESSAVG: 1674800 746.247 -23.3744 2.36209 -7.30752 551.536 61.521 -0.160554 44.9959 -1251.74 ENERGY: 1674800 6398.8266 12152.2795 5006.7172 244.2922 -113678.3719 1274.1324 5.0043 0.0000 35300.4949 -53296.6249 309.2810 -88597.1198 -53104.1171 307.4188 -12166.4629 40.5575 457169.9415 14.2455 15.3482 SMD 1674900 -20.7672 -7.77736 -12.4024 0 -0 71.6606 PRESSURE: 1674900 -11661.2 -77.9269 -128.689 -77.9269 -12155.5 -17.9988 -119.232 -35.8906 -13332.5 GPRESSURE: 1674900 702.195 82.7893 -74.9817 -50.2951 84.6161 150.93 22.9728 448.491 -1134.37 PRESSAVG: 1674900 763.498 -0.546283 -71.3424 -0.546283 476.427 -11.1186 -61.4885 -27.6853 -1264.3 GPRESSAVG: 1674900 774.851 -0.364509 -71.706 -7.87046 470.888 -19.8969 -59.4976 -25.8758 -1262.98 ENERGY: 1674900 6316.5477 12274.9506 5054.9367 246.7988 -113519.3396 1139.7511 3.4877 0.0000 35206.7153 -53276.1518 308.4593 -88482.8671 -53083.3467 308.3710 -12383.0490 -115.8528 457227.0850 -8.1260 -5.7467 SMD 1675000 -21.0714 -8.12541 -12.0113 0 -0 44.4209 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1675000 -11501.7 -218.478 48.3486 -218.478 -11657.2 80.3985 55.2831 70.7444 -13358.1 GPRESSURE: 1675000 757.634 -208.606 -0.309595 -188.07 536.828 465.106 -48.3706 311.648 -1206.76 PRESSAVG: 1675000 637.68 -59.0874 -59.2292 -59.0874 395.58 -2.16097 -50.3589 -13.9517 -1098.07 GPRESSAVG: 1675000 638.646 -57.0935 -68.9838 -63.1433 397.746 12.7731 -53.9423 -21.2427 -1102.47 TIMING: 1675000 CPU: 38973.7, 0.023209/step Wall: 38973.7, 0.023209/step, 27.8831 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1675000 6384.5779 12349.3354 5039.7881 247.9104 -113861.5670 1337.2658 3.6127 0.0000 35280.9455 -53218.1312 309.1097 -88499.0767 -53032.6942 308.7686 -12172.3540 29.2345 456834.2663 -21.6048 -22.0259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1675000 WRITING COORDINATES TO DCD FILE AT STEP 1675000 WRITING COORDINATES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART VELOCITIES SMD 1675100 -21.1 -8.00571 -11.9216 0 -0 38.1157 PRESSURE: 1675100 -11745.8 -177.641 -210.627 -177.641 -12486.6 93.5595 -199.031 83.2634 -13363 GPRESSURE: 1675100 825.504 -191.163 -135.924 -34.0933 145.55 187.426 -19.704 254.425 -932.612 PRESSAVG: 1675100 701.204 28.3253 17.6516 28.3253 397.139 -67.5373 25.2529 -77.6164 -997.539 GPRESSAVG: 1675100 695.968 26.2574 12.4945 39.319 396.999 -76.0726 27.6399 -82.0354 -989.054 ENERGY: 1675100 6393.3693 12289.0320 5048.7982 249.0211 -113878.7187 1397.9164 5.3639 0.0000 35239.0989 -53256.1189 308.7431 -88495.2178 -53074.8992 309.6585 -12531.8218 12.8138 456959.6784 33.6012 34.6378 SMD 1675200 -21.2648 -7.49302 -11.5491 0 -0 12.1683 PRESSURE: 1675200 -11796.8 -160.052 218.377 -160.052 -12223.8 48.9396 234.838 37.7021 -13370.5 GPRESSURE: 1675200 614.278 -160.571 113.678 -164.28 229.571 214.019 233.894 58.0154 -1200.26 PRESSAVG: 1675200 604.09 5.89596 -6.30128 5.89596 451.366 78.6032 8.04908 65.4565 -1111.82 GPRESSAVG: 1675200 592.219 3.85224 7.49831 5.37132 452.255 67.5853 8.3329 73.387 -1116.74 ENERGY: 1675200 6376.0418 12332.9314 4985.9423 234.4902 -113530.6703 1207.9782 5.7162 0.0000 35107.1214 -53280.4488 307.5868 -88387.5702 -53091.9066 308.6029 -12463.7034 -118.8045 456692.1229 -18.7886 -24.0894 SMD 1675300 -21.1251 -7.2588 -11.6198 0 -0 17.0106 PRESSURE: 1675300 -10920.5 110.721 -16.4998 110.721 -11959.7 -158.717 3.71337 -173.19 -12484 GPRESSURE: 1675300 968.203 179.851 41.5347 173.434 372.091 -152.136 -27.964 -233.074 -674.687 PRESSAVG: 1675300 610.789 68.4354 -13.8126 68.4354 375.084 -18.5959 6.49652 -33.2948 -993.491 GPRESSAVG: 1675300 620.618 72.32 -13.4298 65.3794 368.666 -9.26207 17.537 -30.214 -1000.83 ENERGY: 1675300 6317.1132 12119.7033 5046.3028 271.1168 -113598.5910 1341.7862 2.8924 0.0000 35074.8082 -53424.8680 307.3037 -88499.6762 -53241.6652 307.2146 -11788.0336 221.8690 456214.9043 -2.5393 -3.8496 SMD 1675400 -21.4527 -6.90823 -11.5656 0 -0 13.1702 PRESSURE: 1675400 -10833.8 -73.5231 -327.623 -73.5231 -11776.3 237.162 -316.982 216.681 -12988.7 GPRESSURE: 1675400 792.513 33.8372 -220.121 -112.568 557.167 78.4104 -56.9395 97.1324 -712.407 PRESSAVG: 1675400 563.442 47.5887 35.1077 47.5887 445.746 13.5318 49.6917 -4.48252 -1035.71 GPRESSAVG: 1675400 563.528 40.6345 42.1759 54.2115 456.902 7.56567 45.8594 -13.6091 -1023.88 ENERGY: 1675400 6532.1318 12172.7065 5088.6810 263.1723 -113781.0594 1397.6586 2.4638 0.0000 35014.2045 -53310.0408 306.7727 -88324.2452 -53130.4104 307.6466 -11866.2908 212.4242 455171.5193 -8.8415 -1.1515 SMD 1675500 -21.5674 -7.06493 -11.4036 0 -0 1.84727 PRESSURE: 1675500 -12221.7 128.383 -52.1124 128.383 -12178.6 348.75 -38.7443 335.915 -13523.8 GPRESSURE: 1675500 47.584 342.681 87.3934 147.349 209.615 286.727 -98.0958 233.014 -1359.82 PRESSAVG: 1675500 471.081 28.1365 -7.5394 28.1365 468.624 12.4044 6.63842 -2.75608 -985.813 GPRESSAVG: 1675500 478.058 21.0953 -10.744 20.6012 459.058 15.1954 -10.2803 0.226284 -983.257 ENERGY: 1675500 6448.0623 12287.5270 5056.5535 241.4316 -113671.2588 1178.1911 3.8847 0.0000 35104.5505 -53351.0580 307.5642 -88455.6086 -53164.4972 308.1579 -12641.3622 -367.5387 455848.8705 -15.3695 -15.3804 SMD 1675600 -21.9002 -6.82948 -11.2417 0 0 -9.47116 PRESSURE: 1675600 -11999.5 54.8955 -135.318 54.8955 -12127.9 54.2018 -116.268 46.9963 -13419.7 GPRESSURE: 1675600 440.386 201.145 -12.1893 88.0664 556.629 52.1348 100.618 -227.967 -1209.08 PRESSAVG: 1675600 661.774 -21.3695 -37.8385 -21.3695 531.692 156.843 -26.7824 145.161 -1095.21 GPRESSAVG: 1675600 662.521 -15.3779 -39.2328 -21.209 529.093 154.4 -27.5885 137.564 -1097.64 ENERGY: 1675600 6378.6189 12296.0930 5067.7652 240.3442 -113735.5444 1317.9580 3.0286 0.0000 35027.8553 -53403.8813 306.8923 -88431.7365 -53217.7754 307.9839 -12515.6814 -70.6885 456024.6562 32.7512 31.3232 SMD 1675700 -22.0788 -7.20454 -11.2958 0 0 -5.78397 PRESSURE: 1675700 -11567.5 -43.8538 -237.886 -43.8538 -11998.1 64.9516 -214.35 50.504 -13039.1 GPRESSURE: 1675700 1055.9 54.6031 -144.842 -52.0484 629.379 119.61 77.4981 -4.01564 -904.724 PRESSAVG: 1675700 567.582 -58.1385 -57.992 -58.1385 398.282 87.583 -31.2639 75.3703 -1034.2 GPRESSAVG: 1675700 565.95 -66.1667 -55.3561 -43.965 398.883 98.7416 -24.6445 87.0166 -1043.29 ENERGY: 1675700 6290.5505 12229.7523 5043.0778 250.4029 -114073.7402 1563.1238 3.9484 0.0000 35393.9402 -53298.9444 310.0997 -88692.8846 -53111.7433 308.3475 -12201.5792 260.1860 456130.1992 -22.7785 -26.1534 SMD 1675800 -22.2137 -7.39844 -11.0743 0 0 -21.2366 PRESSURE: 1675800 -11774.1 -145.801 -299.418 -145.801 -11622.5 -212.399 -278.506 -225.587 -12941.1 GPRESSURE: 1675800 806.794 -157.112 -97.8871 -196.064 770.876 -39.7032 -202.424 -57.1893 -477.587 PRESSAVG: 1675800 631.456 -29.7877 -103.18 -29.7877 446.181 63.2187 -82.1155 48.848 -978.832 GPRESSAVG: 1675800 631.856 -35.5334 -112.394 -35.1204 442.593 55.8617 -77.4043 46.7666 -982.79 ENERGY: 1675800 6350.9346 12317.3010 4989.5819 234.6640 -113766.2871 1484.7413 3.3758 0.0000 35078.6457 -53307.0428 307.3373 -88385.6885 -53122.7995 307.7637 -12112.5607 366.6945 455495.8018 32.9350 30.5530 SMD 1675900 -21.9934 -7.29857 -11.1291 0 0 -17.5042 PRESSURE: 1675900 -11972.9 -2.82894 -361.018 -2.82894 -11648.5 -248.302 -348.93 -252.93 -13864.3 GPRESSURE: 1675900 388.855 -15.8534 -64.071 -34.3121 434.079 -35.3486 -278.548 -201.265 -1519.82 PRESSAVG: 1675900 604.247 -98.8557 -177.101 -98.8557 435.153 46.4531 -162.388 37.883 -975.046 GPRESSAVG: 1675900 602.757 -92.2663 -175.826 -98.7207 428.721 53.9627 -166.356 33.0665 -966.777 ENERGY: 1675900 6423.7355 12266.8750 5078.5396 246.9211 -113388.5586 1023.9970 1.9449 0.0000 35051.5324 -53295.0131 307.0997 -88346.5455 -53107.1652 307.1262 -12495.2370 -232.2966 456076.8005 21.4515 21.5669 SMD 1676000 -21.9627 -7.38855 -11.4977 0 -0 8.03981 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1676000 -10853.7 -21.6172 -226.899 -21.6172 -10966.3 -77.4519 -217.753 -87.0294 -12923.2 GPRESSURE: 1676000 1056.37 72.3173 30.947 -61.4359 970.279 34.8969 -13.2138 -223.087 -884.276 PRESSAVG: 1676000 634.522 -113.193 -101.95 -113.193 498.132 64.814 -91.2599 58.1805 -1142.38 GPRESSAVG: 1676000 622.436 -95.7616 -97.4864 -116.455 507.048 60.0622 -86.6156 57.2811 -1142.68 TIMING: 1676000 CPU: 38996.9, 0.0232323/step Wall: 38996.9, 0.0232323/step, 27.9046 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1676000 6416.9376 12377.1649 5053.7762 221.2427 -113685.4393 1412.9636 2.9292 0.0000 34898.8357 -53301.5895 305.7619 -88200.4252 -53119.6520 307.9169 -11581.1072 380.7920 455546.4365 -3.2417 -4.3998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1676000 WRITING COORDINATES TO DCD FILE AT STEP 1676000 WRITING COORDINATES TO RESTART FILE AT STEP 1676000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1676000 FINISHED WRITING RESTART VELOCITIES SMD 1676100 -21.7013 -7.73466 -11.7961 0 -0 28.7002 PRESSURE: 1676100 -12217.4 -401.77 -46.2571 -401.77 -11354 230.55 -29.3768 234.919 -13428.4 GPRESSURE: 1676100 -22.5511 -347.714 11.8512 -280.591 516.373 128.162 97.9756 219.083 -1325.59 PRESSAVG: 1676100 541.488 -67.1253 -31.5963 -67.1253 557.72 64.5033 -16.5122 62.5839 -1149.77 GPRESSAVG: 1676100 553.208 -72.4808 -27.2865 -64.5493 559.689 57.2752 -17.9413 59.8126 -1162.74 ENERGY: 1676100 6427.8904 12295.1934 4975.4768 249.9700 -113276.5516 1003.8943 3.2533 0.0000 35111.1816 -53209.6917 307.6223 -88320.8733 -53028.4715 308.0355 -12333.2570 -277.2554 456867.0670 -16.8535 -16.6133 SMD 1676200 -21.3379 -8.04941 -11.5194 0 -0 9.41063 PRESSURE: 1676200 -11932 78.8366 -75.4984 78.8366 -11360.8 116.975 -57.6667 125.864 -13299.8 GPRESSURE: 1676200 223.941 221.908 -144.144 124.321 366.355 92.6173 7.18081 156.016 -1150.58 PRESSAVG: 1676200 456.149 -50.4821 -72.5434 -50.4821 629.927 -14.5816 -56.0875 -7.39244 -1180.12 GPRESSAVG: 1676200 459.333 -47.8544 -77.3786 -52.7087 629.962 -2.06977 -56.2088 -12.7964 -1170.92 ENERGY: 1676200 6370.2096 12325.0819 5026.3666 216.9869 -113742.8975 1416.0120 5.6302 0.0000 35207.2066 -53175.4037 308.4636 -88382.6103 -52988.9903 308.2021 -12197.5648 -186.7625 457732.0420 -31.3489 -27.2073 LDB: ============= START OF LOAD BALANCING ============== 39046 LDB: ============== END OF LOAD BALANCING =============== 39046 SMD 1676300 -21.2884 -8.11294 -11.9474 0 -0 39.0759 PRESSURE: 1676300 -11900.8 -25.2693 -238.748 -25.2693 -11332.8 -9.62246 -224.953 -10.0697 -12909.2 GPRESSURE: 1676300 204.627 -51.9137 -130.321 55.493 540.327 101.844 -41.6339 267.702 -823.171 PRESSAVG: 1676300 618.595 41.3966 21.7632 41.3966 536.02 161.917 35.9362 167.613 -1064.92 GPRESSAVG: 1676300 610.47 36.5309 25.5244 44.492 535.401 149.488 37.4696 173.18 -1054.21 ENERGY: 1676300 6421.6634 12237.5436 5040.1053 256.6338 -113657.4042 1366.1268 3.5988 0.0000 35283.5832 -53048.1493 309.1328 -88331.7325 -52860.5973 308.8391 -12047.6033 -26.0724 456861.5407 29.8976 30.5540 LDB: ============= START OF LOAD BALANCING ============== 39048.3 LDB: TIME 39048.3 LOAD: AVG 1.5411 MAX 1.59117 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25867 LDB: TIME 39048.3 LOAD: AVG 1.5411 MAX 1.59117 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25867 LDB: ============== END OF LOAD BALANCING =============== 39048.3 SMD 1676400 -21.1585 -7.90215 -12.3805 0 -0 69.0976 PRESSURE: 1676400 -11300.9 -19.982 -199.229 -19.982 -11301.3 -45.7142 -201.258 -51.3532 -12619.8 GPRESSURE: 1676400 909.798 95.704 -176.407 131.835 937.204 188.922 -112.533 26.0555 -467.787 PRESSAVG: 1676400 421.442 -64.3556 -32.3738 -64.3556 534.002 78.2018 -26.7121 73.6862 -982.509 GPRESSAVG: 1676400 421.049 -57.9634 -44.4492 -65.388 539.399 79.2889 -22.8188 92.1155 -990.485 ENERGY: 1676400 6371.1908 12389.6004 5063.2244 249.9839 -113971.3913 1568.4974 1.9451 0.0000 35244.0831 -53082.8660 308.7867 -88326.9492 -52894.8776 309.5201 -11740.6769 459.7384 455707.9382 -9.0215 -10.0124 SMD 1676500 -20.6597 -8.04707 -11.7771 0 -0 27.1047 PRESSURE: 1676500 -11990.5 -511.348 88.1267 -511.348 -12111.9 371.743 95.7929 365.536 -13307.4 GPRESSURE: 1676500 272.019 -48.1626 204.213 -221.567 190.492 251.308 -78.1666 336.771 -1170.84 PRESSAVG: 1676500 531.803 -84.8791 -55.4865 -84.8791 575.301 177.954 -51.6379 172.052 -1040.58 GPRESSAVG: 1676500 536.467 -82.05 -45.1884 -85.111 579.13 178.876 -51.7867 148.697 -1050.72 ENERGY: 1676500 6447.9590 12280.6363 5065.0228 264.4352 -113412.7181 1118.4264 2.5559 0.0000 35215.4090 -53018.2734 308.5355 -88233.6824 -52824.1846 309.6168 -12469.9317 -236.1088 457607.5789 22.1738 21.6246 SMD 1676600 -20.3092 -7.76733 -11.7161 0 -0 22.7993 PRESSURE: 1676600 -11360.8 -413.693 -124.04 -413.693 -11398.8 -31.6201 -133.671 -36.543 -13334.1 GPRESSURE: 1676600 965.367 -158.999 -92.3683 96.2927 718.29 103.04 -109.913 -119.947 -1174.91 PRESSAVG: 1676600 454.149 25.6101 -99.995 25.6101 546.587 28.4808 -101.218 21.239 -968.124 GPRESSAVG: 1676600 454.235 13.6802 -102.502 20.2041 532.106 33.5613 -114.41 42.2471 -958.271 ENERGY: 1676600 6491.1163 12467.8705 5016.2644 238.0974 -113580.0331 1393.3649 2.5488 0.0000 35128.6295 -52842.1413 307.7752 -87970.7708 -52665.0174 309.4624 -12031.2275 169.5818 456726.3134 10.8703 9.3570 SMD 1676700 -20.1715 -8.14414 -11.8851 0 -0 34.4711 PRESSURE: 1676700 -12184.2 -180.594 -53.8901 -180.594 -11718.5 133.728 -55.6838 134.033 -13610.2 GPRESSURE: 1676700 74.6607 -59.8968 34.9318 163.422 705.504 254.285 -29.2041 185.702 -1388.53 PRESSAVG: 1676700 520.928 -33.1138 -151.074 -33.1138 618.503 -4.15516 -156.592 -7.41912 -1118.82 GPRESSAVG: 1676700 520.131 -29.9871 -150.039 -26.2892 617.705 -10.8863 -147.935 -10.1633 -1118.55 ENERGY: 1676700 6369.2128 12359.5418 5078.1339 256.9668 -113546.4905 1339.9734 1.7931 0.0000 35332.4198 -52808.4488 309.5607 -88140.8686 -52620.2815 309.7736 -12504.2962 -202.7877 457134.4893 6.8692 6.4282 SMD 1676800 -19.9518 -7.93068 -11.7791 0 -0 27.0347 PRESSURE: 1676800 -11504 215.645 -161.183 215.645 -11074.5 -438.365 -159.828 -441.59 -13120 GPRESSURE: 1676800 579.52 148.728 -51.8599 135.565 825.224 -138.671 -28.8816 -182.265 -941.048 PRESSAVG: 1676800 443.55 75.4132 -167.749 75.4132 595.213 -119.736 -168.2 -121.173 -1055 GPRESSAVG: 1676800 444.812 68.2833 -168.031 65.4148 602.119 -112.311 -167.467 -126 -1057.35 ENERGY: 1676800 6352.8464 12346.2592 5020.3693 254.9962 -113431.5533 1394.5235 3.0572 0.0000 35125.4584 -52934.0432 307.7474 -88059.5016 -52747.2305 309.5841 -11899.4920 154.5650 457350.3673 -5.4128 -3.4730 SMD 1676900 -19.6643 -8.25896 -11.8819 0 -0 34.1087 PRESSURE: 1676900 -10806.2 -97.6329 152.504 -97.6329 -10730 -231.736 140.193 -231.856 -12762.6 GPRESSURE: 1676900 1111.32 74.7144 7.25102 -150.543 992.3 22.442 61.871 0.71865 -753.391 PRESSAVG: 1676900 580.526 -9.46447 -137.079 -9.46447 502.044 -49.3776 -139.12 -50.7879 -1102.98 GPRESSAVG: 1676900 581.639 -1.656 -137.06 -8.145 496.593 -44.5623 -140.73 -57.1004 -1106.22 ENERGY: 1676900 6255.4656 12345.8414 4983.9549 260.8253 -113524.1888 1417.2428 2.5391 0.0000 35469.8121 -52788.5076 310.7644 -88258.3198 -52597.7130 309.7630 -11432.9135 450.0754 456703.2643 -6.8037 -9.3285 SMD 1677000 -20.5531 -8.03235 -11.9901 0 -0 41.5552 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1677000 -11785.2 -37.296 -498.123 -37.296 -12163.9 22.7043 -520.637 33.4272 -13437.4 GPRESSURE: 1677000 409.36 98.8285 -460.256 90.882 16.2436 217.307 -365.896 51.7422 -1305.45 PRESSAVG: 1677000 619.112 12.5766 -102.866 12.5766 456.941 -24.308 -117.788 -18.559 -1124.23 GPRESSAVG: 1677000 618.299 11.4482 -111.033 10.4768 462.342 -34.9542 -119.036 -18.2944 -1118.3 TIMING: 1677000 CPU: 39020.2, 0.0232875/step Wall: 39020.2, 0.0232875/step, 27.9644 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1677000 6383.4716 12269.7123 5041.3452 254.4379 -113336.8715 1208.7953 3.7998 0.0000 35472.5595 -52702.7499 310.7885 -88175.3094 -52518.4680 310.4020 -12462.1694 -293.2808 457365.6238 -16.0592 -12.5544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1677000 WRITING COORDINATES TO DCD FILE AT STEP 1677000 WRITING COORDINATES TO RESTART FILE AT STEP 1677000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1677000 FINISHED WRITING RESTART VELOCITIES SMD 1677100 -20.9297 -8.13384 -11.8546 0 -0 32.071 PRESSURE: 1677100 -11930.5 200.399 -408.759 200.399 -11145.5 3.6424 -427.399 9.51019 -13053.8 GPRESSURE: 1677100 604.087 150.853 -516.299 120.414 675.134 129.358 -273.048 213.398 -900.257 PRESSAVG: 1677100 651.816 48.5244 -83.1677 48.5244 515.155 -24.4766 -104.811 -15.6239 -1111.27 GPRESSAVG: 1677100 652.604 38.7734 -81.611 59.0505 515.509 -25.9353 -106.999 -10.9663 -1110.36 ENERGY: 1677100 6468.3874 12275.7675 5079.9898 244.4447 -113331.3711 1266.3632 3.2267 0.0000 35256.3795 -52736.8123 308.8945 -87993.1918 -52558.4532 310.3250 -12043.2709 126.3214 456879.8965 18.5664 19.2508 SMD 1677200 -20.9198 -7.96095 -11.253 0 0 -9.79589 PRESSURE: 1677200 -12462 -75.5289 -124.098 -75.5289 -12257.8 -312.17 -134.126 -313.243 -13414.9 GPRESSURE: 1677200 -64.0178 -26.9544 -14.181 -32.0603 -176.889 -127.917 -104.748 -220.141 -1387.39 PRESSAVG: 1677200 483.736 4.96905 -29.9958 4.96905 504.238 9.39337 -43.909 13.7378 -1046.07 GPRESSAVG: 1677200 478.395 7.32001 -16.6472 5.39726 501.837 19.2624 -34.771 11.9749 -1044.8 ENERGY: 1677200 6447.3537 12265.9977 5074.5361 241.7753 -113080.8975 1053.0623 2.1693 0.0000 35260.0168 -52735.9863 308.9263 -87996.0030 -52555.7068 309.6045 -12711.5735 -542.7668 457930.0840 -19.3643 -21.5231 SMD 1677300 -20.6261 -8.04138 -11.8273 0 -0 30.036 PRESSURE: 1677300 -11580.2 -318.17 0.0285274 -318.17 -11723.4 -150.508 -16.5681 -158.257 -13476.1 GPRESSURE: 1677300 642.635 -74.3429 11.2788 -218.855 81.4121 -75.1472 -135.405 128.378 -1288 PRESSAVG: 1677300 532.72 -8.68848 -44.8269 -8.68848 424.457 -5.49795 -59.0267 -9.71314 -983.279 GPRESSAVG: 1677300 533.191 -2.6785 -55.7823 -17.0797 430.692 -13.5666 -59.1863 1.83107 -987.258 ENERGY: 1677300 6462.4159 12329.8853 5085.1137 251.2466 -113070.2658 1031.2920 2.5942 0.0000 35141.0492 -52766.6690 307.8840 -87907.7182 -52583.2528 309.6708 -12259.8853 -187.9836 457859.4594 -8.7008 -7.7917 SMD 1677400 -20.7357 -7.96121 -12.5765 0 -0 82.0209 PRESSURE: 1677400 -12449.3 33.9335 1.75743 33.9335 -11233.9 154.143 -18.959 153.692 -13515.3 GPRESSURE: 1677400 312.226 -61.036 -88.8956 57.9101 506.046 303.745 -65.3035 217.221 -1544.84 PRESSAVG: 1677400 586.001 -67.0282 -27.3024 -67.0282 511.427 50.3734 -50.3539 46.5575 -1052.98 GPRESSAVG: 1677400 595.109 -66.5374 -23.8804 -64.7239 502.365 57.6112 -63.8036 52.801 -1047.88 ENERGY: 1677400 6414.9682 12194.9724 5058.1964 249.2951 -112947.5051 802.4097 1.9974 0.0000 35419.5369 -52806.1289 310.3240 -88225.6658 -52617.0761 310.0682 -12399.5002 -242.1901 457168.4304 14.8160 16.5331 SMD 1677500 -20.8601 -8.40898 -12.2248 0 -0 57.5121 PRESSURE: 1677500 -11641 0.353689 169.332 0.353689 -11098.4 196.705 146.981 204.498 -12956.2 GPRESSURE: 1677500 700.838 -26.3049 59.738 43.0828 576.282 217.086 286.951 233.658 -1032.93 PRESSAVG: 1677500 551.707 -32.6446 40.5539 -32.6446 496.114 37.7001 20.8127 39.2339 -1129.83 GPRESSAVG: 1677500 546.932 -36.0618 38.9426 -29.6682 499.136 41.3247 24.1828 27.2122 -1132.28 ENERGY: 1677500 6374.2926 12303.5079 5087.8124 246.5559 -113258.1535 1307.8508 2.1478 0.0000 35180.0119 -52755.9742 308.2254 -87935.9861 -52571.3491 310.1091 -11898.5111 81.3970 457301.8451 -27.3357 -28.7359 SMD 1677600 -21.1697 -7.68293 -12.0547 0 -0 45.6236 PRESSURE: 1677600 -11450 -306.724 -77.6151 -306.724 -11520 122.691 -91.5697 118.645 -13096.4 GPRESSURE: 1677600 652.543 6.72469 61.6048 -10.8798 564.92 87.079 9.27985 229.494 -1025.09 PRESSAVG: 1677600 547.055 50.9234 -26.0542 50.9234 628.978 26.1153 -45.2373 28.8876 -1188.24 GPRESSAVG: 1677600 547.977 57.3579 -26.9743 57.1214 634.913 15.2253 -39.5827 26.1712 -1188.72 ENERGY: 1677600 6484.8262 12278.4158 5131.9343 227.7798 -113259.1884 1238.8962 2.9442 0.0000 35034.4471 -52859.9449 306.9500 -87894.3920 -52679.5279 309.5377 -12022.1262 64.1240 457134.3072 -4.0674 -1.9425 SMD 1677700 -21.585 -7.35058 -12.223 0 -0 57.2532 PRESSURE: 1677700 -11400.3 -81.193 269.376 -81.193 -11658.2 -475.82 253.412 -482.94 -13860.7 GPRESSURE: 1677700 651.006 41.8186 69.4238 -55.8961 452.94 -275.03 82.2254 -359.689 -1662.47 PRESSAVG: 1677700 694.604 28.6579 48.5176 28.6579 570.689 47.4667 34.9424 40.5028 -1155.27 GPRESSAVG: 1677700 685.294 31.1878 42.9054 13.5654 569.938 59.4964 27.8732 40.454 -1153.59 ENERGY: 1677700 6434.1074 12260.8158 5069.1973 267.0468 -113238.0139 1311.7504 1.7794 0.0000 35062.7491 -52830.5677 307.1980 -87893.3169 -52645.7455 309.7759 -12306.4187 -186.1731 456916.3018 36.6732 33.8813 SMD 1677800 -22.0282 -7.50422 -12.3189 0 -0 63.841 PRESSURE: 1677800 -11139.4 -336.51 488.887 -336.51 -11863.4 248.566 478.67 249.106 -13148.9 GPRESSURE: 1677800 935.05 -68.8467 357.931 -74.9689 421.076 188.082 319.01 207.263 -935.842 PRESSAVG: 1677800 728.199 94.6266 140.858 94.6266 453.062 -34.7149 130.664 -38.8247 -1119.11 GPRESSAVG: 1677800 736.612 91.2463 140.763 105.515 447.392 -50.8426 133.422 -47.6955 -1121.12 ENERGY: 1677800 6299.7105 12340.4961 5097.0847 243.8320 -113318.9693 1342.9278 1.6417 0.0000 35201.4905 -52791.7860 308.4136 -87993.2765 -52602.1383 309.3100 -12050.5767 140.0949 457127.4448 20.7165 20.9618 SMD 1677900 -21.9647 -7.38221 -11.9313 0 -0 36.847 PRESSURE: 1677900 -11184.7 15.5948 -222.835 15.5948 -11657 -63.9608 -227.098 -63.9395 -13218.5 GPRESSURE: 1677900 816.372 284.983 -78.2973 246.32 637.138 79.3308 -314.684 65.2044 -1095.97 PRESSAVG: 1677900 538.254 73.7266 65.8646 73.7266 439.038 51.4399 58.4421 52.5184 -1071.72 GPRESSAVG: 1677900 538.416 70.3499 73.3199 65.3556 443.413 70.7599 57.178 54.4707 -1077.23 ENERGY: 1677900 6292.6813 12384.8433 5165.5092 265.6400 -113551.0833 1429.5970 1.7441 0.0000 35210.7047 -52800.3637 308.4943 -88011.0684 -52612.8670 308.7595 -12020.0816 119.1785 457202.2025 -31.4763 -31.8016 SMD 1678000 -21.7099 -7.16577 -11.8085 0 -0 28.2445 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1678000 -11466.6 -192.119 147.974 -192.119 -12217.4 -235.078 144.68 -231.56 -13208.6 GPRESSURE: 1678000 769.275 -129.823 46.1108 138.302 378.66 -46.4114 -79.9441 -105.289 -1069.94 PRESSAVG: 1678000 614.623 -55.0129 27.4912 -55.0129 410.54 -34.0733 26.5366 -35.9076 -1008.86 GPRESSAVG: 1678000 613.898 -47.3732 32.2963 -54.3286 411.262 -40.9257 29.1907 -23.5832 -998.839 TIMING: 1678000 CPU: 39043.5, 0.0233019/step Wall: 39043.5, 0.0233019/step, 27.9752 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1678000 6427.1136 12194.3160 5064.3435 249.2480 -113264.4119 1326.8560 1.6610 0.0000 35334.8164 -52666.0575 309.5817 -88000.8739 -52479.2861 310.1632 -12297.5153 25.9987 457246.1320 5.4354 8.7736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1678000 WRITING COORDINATES TO DCD FILE AT STEP 1678000 WRITING COORDINATES TO RESTART FILE AT STEP 1678000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1678000 FINISHED WRITING RESTART VELOCITIES SMD 1678100 -21.4753 -7.41281 -11.6954 0 -0 20.3175 PRESSURE: 1678100 -11399.3 -102.756 -450.55 -102.756 -11827.1 200.202 -451.427 199.67 -12698.6 GPRESSURE: 1678100 785.355 -67.5271 -202.952 20.0566 552.558 307.992 -180.637 126.328 -481.928 PRESSAVG: 1678100 545.379 54.7624 24.5117 54.7624 401.135 48.9661 25.9852 51.2598 -907.863 GPRESSAVG: 1678100 550.16 49.2652 19.3146 49.6216 395.142 53.9542 24.2705 44.3189 -920.375 ENERGY: 1678100 6368.8901 12239.5030 5134.0132 255.7669 -113196.0024 1160.0752 1.6794 0.0000 35340.1963 -52695.8784 309.6288 -88036.0746 -52506.7203 309.8325 -11975.0016 285.3282 455915.4480 12.8837 8.3090 SMD 1678200 -21.4846 -7.32584 -11.744 0 -0 23.6205 PRESSURE: 1678200 -11691.9 169.975 49.9628 169.975 -12495.8 -207.258 36.4175 -204.812 -13640.4 GPRESSURE: 1678200 428.603 -227.652 184.558 -63.856 -210.475 -203.547 142.683 -178.925 -1625.43 PRESSAVG: 1678200 590.995 -8.1634 119.317 -8.1634 407.717 51.5564 109.016 55.3883 -945.075 GPRESSAVG: 1678200 589.706 -8.77546 125.202 -2.3253 405.505 40.936 101.272 46.8882 -937.77 ENERGY: 1678200 6448.2372 12183.3741 5094.8894 246.1730 -113276.8377 1236.3643 1.8939 0.0000 35309.6713 -52756.2345 309.3614 -88065.9059 -52563.6265 310.2603 -12609.3630 -469.1006 457154.4675 17.8789 19.1472 SMD 1678300 -21.603 -7.24814 -12.0573 0 -0 45.3188 PRESSURE: 1678300 -10887.7 300.963 203.567 300.963 -11813 -206.458 186.212 -205.889 -12940.4 GPRESSURE: 1678300 1001.68 46.4221 283.299 54.2178 385.069 -48.1721 221.683 4.94029 -1049.48 PRESSAVG: 1678300 636.691 116.75 89.9383 116.75 419.891 -88.3695 75.9693 -84.0787 -1021.28 GPRESSAVG: 1678300 630.593 114.458 85.2677 120.603 429.709 -88.126 91.8916 -75.8027 -1025.76 ENERGY: 1678300 6471.9367 12337.8100 5141.6669 246.6829 -113290.3176 1308.9954 1.5549 0.0000 35057.1633 -52724.5075 307.1491 -87781.6708 -52544.9308 309.8356 -11880.3812 112.4231 456890.0137 11.7661 11.5153 SMD 1678400 -21.7044 -7.16367 -12.7193 0 -0 91.2479 PRESSURE: 1678400 -11836.7 510.413 27.7272 510.413 -11141.6 89.6207 5.83382 85.3661 -12622 GPRESSURE: 1678400 429.685 125.099 144.651 216.902 789.468 93.1428 29.5849 245.431 -723.083 PRESSAVG: 1678400 581.923 135.4 80.3156 135.4 298.413 82.6749 60.9398 81.8531 -924.113 GPRESSAVG: 1678400 588.185 130.904 88.4921 127.766 293.923 82.4971 54.1315 80.8309 -923.677 ENERGY: 1678400 6500.1592 12398.0113 5092.8425 261.8412 -113594.5045 1403.5258 1.7519 0.0000 35249.7182 -52686.6543 308.8361 -87936.3725 -52500.6444 309.9107 -11866.7360 165.3568 456587.8359 -14.5921 -13.8566 SMD 1678500 -21.8117 -7.42415 -12.8376 0 -0 99.3998 PRESSURE: 1678500 -11306.2 299.142 283.696 299.142 -11885 58.5316 275.272 35.6872 -12709.6 GPRESSURE: 1678500 832.952 80.4519 167.171 197.324 486.897 140.948 64.262 131.967 -629.494 PRESSAVG: 1678500 545.768 84.0412 44.5654 84.0412 398.486 9.26239 32.668 -3.47202 -1000.13 GPRESSAVG: 1678500 542.123 86.3109 30.451 95.1346 401.521 7.75905 42.0638 -5.01394 -994.373 ENERGY: 1678500 6476.6926 12238.0513 5125.0287 244.4594 -113648.0932 1560.2915 2.6975 0.0000 35315.2337 -52685.6386 309.4101 -88000.8723 -52493.1515 310.2849 -11966.9509 230.1181 456428.2791 -18.6244 -16.9096 SMD 1678600 -21.6555 -7.94552 -12.7665 0 -0 94.3881 PRESSURE: 1678600 -11683 276.757 216.236 276.757 -12190.4 322.577 225.962 302.488 -12618.1 GPRESSURE: 1678600 527.903 294.708 181.797 235.806 440.464 -73.6329 -63.8386 198.701 -644.685 PRESSAVG: 1678600 648.787 152.538 29.338 152.538 300.654 100.105 29.586 78.8454 -918.173 GPRESSAVG: 1678600 649.386 145.574 30.3713 150.098 309.747 102.413 24.1047 66.6849 -918.495 ENERGY: 1678600 6414.6675 12365.1194 5141.3042 234.0109 -113720.8746 1570.5564 1.7293 0.0000 35326.8097 -52666.6773 309.5115 -87993.4870 -52482.4513 310.5419 -12163.8333 107.8941 457159.6266 10.4228 13.5462 SMD 1678700 -21.6857 -8.08281 -12.4079 0 -0 69.4049 PRESSURE: 1678700 -12045.7 -27.1956 -73.5746 -27.1956 -12039.4 91.4948 -69.0164 73.2675 -12880.3 GPRESSURE: 1678700 424.738 82.2906 -23.3719 25.1545 319.208 -4.21419 -322.521 -99.9485 -771.556 PRESSAVG: 1678700 590.465 105.054 -14.8081 105.054 352.282 -63.0794 -9.99856 -83.0511 -949.062 GPRESSAVG: 1678700 594.372 118.914 -4.91612 94.5587 346.336 -70.8062 -20.0291 -72.9365 -950.719 ENERGY: 1678700 6427.4345 12324.2231 5105.3699 242.2228 -113526.5047 1291.2004 1.0829 0.0000 35395.2289 -52739.7422 310.1110 -88134.9711 -52557.5270 310.3061 -12321.8157 -9.2034 457393.1198 -2.1054 -3.3368 SMD 1678800 -22.0991 -7.85299 -12.3528 0 -0 65.5031 PRESSURE: 1678800 -11708 -15.3581 56.388 -15.3581 -11727.3 2.70271 48.934 -11.6513 -12911.6 GPRESSURE: 1678800 597.642 22.7402 124.992 -41.7413 522.205 48.0164 -110.602 5.58609 -699.219 PRESSAVG: 1678800 624.501 56.886 35.4288 56.886 320.87 -47.4987 33.7582 -65.0276 -959.691 GPRESSAVG: 1678800 628.05 52.2378 32.2778 60.9077 316.574 -39.7168 48.9053 -59.9223 -961.568 ENERGY: 1678800 6470.8568 12348.0843 5056.4230 243.6400 -113567.8105 1422.1931 0.9484 0.0000 35350.8411 -52674.8238 309.7221 -88025.6649 -52489.0754 310.9505 -12115.6548 140.2093 456525.2656 -4.7731 -5.6480 SMD 1678900 -22.2189 -7.93291 -12.0747 0 -0 46.1154 PRESSURE: 1678900 -10841.6 -304.863 538.94 -304.863 -11717.1 -205.63 538.439 -231.121 -12894.7 GPRESSURE: 1678900 1211.5 28.4429 480.615 1.00989 845.818 -233.713 204.03 -121.322 -869.785 PRESSAVG: 1678900 723.431 54.0117 26.2728 54.0117 390.098 80.6163 23.8676 63.1441 -1127.48 GPRESSAVG: 1678900 710.574 49.3535 19.5179 57.7422 398.636 85.5966 7.44628 64.4358 -1125.48 ENERGY: 1678900 6408.4658 12252.8414 5064.5514 262.0083 -113636.0195 1482.0776 2.1005 0.0000 35483.1710 -52680.8035 310.8815 -88163.9745 -52497.1635 311.4961 -11817.7920 395.8445 456561.1258 -4.6501 -5.4223 SMD 1679000 -22.4367 -8.11156 -11.5988 0 -0 12.9789 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1679000 -11505.4 -566.299 94.679 -566.299 -12381.3 -197.571 91.4222 -222.646 -13265.1 GPRESSURE: 1679000 813.736 -165.905 166.082 -73.3001 83.1667 73.1391 137.268 -149.58 -1177.88 PRESSAVG: 1679000 697.666 54.9666 37.6893 54.9666 278.21 -52.2713 33.7193 -77.6501 -1010.82 GPRESSAVG: 1679000 705.156 63.3844 46.5562 47.9192 272.169 -61.869 41.2341 -76.023 -1010.53 TIMING: 1679000 CPU: 39066.7, 0.0232558/step Wall: 39066.7, 0.0232558/step, 27.9135 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1679000 6409.5044 12416.7673 5061.6976 246.9487 -113586.4473 1400.6367 1.9678 0.0000 35326.5842 -52722.3406 309.5096 -88048.9248 -52533.2263 310.7806 -12383.9134 -93.6576 456990.7355 -11.6488 -11.0699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1679000 WRITING COORDINATES TO DCD FILE AT STEP 1679000 WRITING COORDINATES TO RESTART FILE AT STEP 1679000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1679000 FINISHED WRITING RESTART VELOCITIES SMD 1679100 -22.4293 -7.86991 -11.5869 0 -0 12.0844 PRESSURE: 1679100 -11658.3 -303.895 91.6229 -303.895 -12422.3 -181.681 85.6269 -196.905 -13336.6 GPRESSURE: 1679100 647.425 17.2906 29.2688 -19.6118 33.2561 4.6797 -26.3095 -47.7843 -1239.82 PRESSAVG: 1679100 768.145 -26.2493 87.9804 -26.2493 356.197 -50.0911 81.4859 -73.0133 -1041.43 GPRESSAVG: 1679100 765.265 -25.6296 83.4893 -22.3655 361.352 -42.0203 84.243 -82.2248 -1044.99 ENERGY: 1679100 6403.8378 12267.8660 5110.5193 242.2664 -113200.1522 1095.5190 1.9880 0.0000 35362.2687 -52715.8869 309.8222 -88078.1557 -52523.2467 310.8612 -12472.4312 -186.3786 457723.6212 27.6375 27.2104 SMD 1679200 -22.7839 -8.2369 -11.6046 0 -0 13.2419 PRESSURE: 1679200 -11950.3 28.0144 251.996 28.0144 -12101.8 -163.413 242.876 -177.221 -13297.7 GPRESSURE: 1679200 518.376 108.923 20.1462 3.14413 478.175 -62.2832 29.1168 -33.0716 -1110.57 PRESSAVG: 1679200 657.6 60.3719 124.044 60.3719 263.402 46.2309 114.084 32.1398 -928.802 GPRESSAVG: 1679200 663.224 60.489 115.89 58.0059 262.945 48.9886 106.835 23.2182 -931.627 ENERGY: 1679200 6385.8742 12229.3581 5111.7193 251.6821 -113444.1106 1217.1768 1.8291 0.0000 35478.4766 -52767.9945 310.8403 -88246.4711 -52582.1753 310.3620 -12449.9248 -38.0056 456118.9275 -2.6000 -1.8193 SMD 1679300 -23.2709 -8.17457 -11.353 0 0 -4.31007 PRESSURE: 1679300 -11543.2 54.4256 142.517 54.4256 -12471.7 -456.845 123.512 -466.961 -13114.6 GPRESSURE: 1679300 867.548 209.409 -96.1242 96.144 5.5547 -358.6 238.532 -159.204 -751.693 PRESSAVG: 1679300 652.958 82.6255 88.1366 82.6255 307.533 -124.941 70.8214 -135.282 -951.615 GPRESSAVG: 1679300 649.377 74.8247 84.6608 85.2521 301.606 -129.294 70.3548 -121.861 -947.689 ENERGY: 1679300 6411.9694 12304.8375 5100.9508 258.7147 -113199.1505 1066.8179 2.6452 0.0000 35290.0571 -52763.1579 309.1895 -88053.2150 -52583.3363 310.5381 -12376.4961 40.4700 456858.3515 2.9588 1.0983 SMD 1679400 -23.2033 -8.11393 -11.7898 0 -0 25.9685 PRESSURE: 1679400 -11318.3 250.923 -425.733 250.923 -12129 -105.755 -438.173 -121.071 -13363.6 GPRESSURE: 1679400 889.419 56.8596 -213.957 184.71 111.104 105.495 -195.043 -141.428 -1012.29 PRESSAVG: 1679400 742.53 138.422 34.5192 138.422 311.887 -58.0941 20.0456 -72.8711 -1065.2 GPRESSAVG: 1679400 730.75 144.913 44.2759 132.451 312.324 -54.9252 22.4374 -73.1816 -1063.23 ENERGY: 1679400 6487.6748 12273.8504 5103.3385 218.0310 -113635.5522 1415.2016 1.9727 0.0000 35443.8239 -52691.6593 310.5367 -88135.4832 -52506.9658 311.0294 -12270.2823 -3.9236 455113.5972 -3.5935 -6.7204 SMD 1679500 -23.3059 -7.65029 -11.3876 0 0 -2.04183 PRESSURE: 1679500 -11132.5 195.869 -204.963 195.869 -11541.1 -71.1982 -223.956 -86.9639 -13091.3 GPRESSURE: 1679500 790.566 -55.0588 -23.8184 146.405 648.157 -1.00182 -149.304 59.7688 -914.093 PRESSAVG: 1679500 656.214 88.8726 20.508 88.8726 377.944 -91.0249 3.35506 -107.423 -1089.99 GPRESSAVG: 1679500 664.254 80.7955 22.7391 92.8149 371.709 -89.7418 9.26232 -111.715 -1094.66 ENERGY: 1679500 6494.6159 12109.8818 5090.4579 237.7177 -113090.1952 1128.8520 1.8894 0.0000 35336.9461 -52689.8342 309.6003 -88026.7804 -52503.3300 311.2060 -11921.6027 174.8768 455653.6389 -18.6098 -19.5660 SMD 1679600 -23.8438 -7.47592 -11.8757 0 -0 31.7977 PRESSURE: 1679600 -11001.8 -170.576 27.1433 -170.576 -12066.3 -458.074 2.74931 -470.095 -13334.2 GPRESSURE: 1679600 620.699 -104.806 89.1184 -84.6998 -71.3535 -214.014 127.388 -287.076 -1187.44 PRESSAVG: 1679600 706.118 52.9344 104.477 52.9344 301.692 -154.277 82.2573 -166.245 -955.414 GPRESSAVG: 1679600 708.641 56.8857 110.196 57.9693 302.933 -152.02 76.6825 -170.372 -961.271 ENERGY: 1679600 6423.9763 12219.5115 5074.4178 248.6290 -113318.4337 1234.1535 2.2923 0.0000 35355.6429 -52759.8105 309.7642 -88115.4534 -52577.1102 310.0610 -12134.1051 -212.6978 455619.8028 17.4653 16.7678 SMD 1679700 -23.8724 -7.38127 -11.7401 0 -0 22.3102 PRESSURE: 1679700 -11359.6 109.257 346.083 109.257 -12218.2 -415.764 325.839 -420.457 -13340 GPRESSURE: 1679700 537.159 124.384 178.535 144.153 134.361 -20.2423 326.158 -127.091 -1232.22 PRESSAVG: 1679700 663.872 108.973 95.6575 108.973 382.807 -56.6519 71.6912 -64.8426 -1082.15 GPRESSAVG: 1679700 665.445 114.154 84.0274 102.271 395.782 -52.8887 70.1262 -61.9111 -1081.26 ENERGY: 1679700 6422.6531 12248.4823 5033.6677 250.9369 -113298.7915 1074.6453 2.1873 0.0000 35551.6787 -52714.5403 311.4817 -88266.2190 -52527.7967 310.6307 -12305.9319 -186.8984 455884.4068 -11.8244 -6.6769 SMD 1679800 -23.504 -7.74851 -12.415 0 -0 69.1286 PRESSURE: 1679800 -11339.9 441.419 -555.771 441.419 -11568.2 -153.814 -575.121 -151.476 -12901.9 GPRESSURE: 1679800 917.442 304.175 -261.342 346.459 534.722 47.6407 -382.645 -8.95845 -834.456 PRESSAVG: 1679800 653.215 113.671 -47.7348 113.671 364.772 -63.9352 -68.7379 -64.7378 -1049.07 GPRESSAVG: 1679800 661.434 99.7369 -39.4255 115.286 359.015 -65.4863 -60.926 -55.2255 -1039.33 ENERGY: 1679800 6389.2308 12302.1482 5070.4935 233.3206 -113367.3747 1364.0483 1.9539 0.0000 35314.1545 -52692.0249 309.4007 -88006.1794 -52513.5679 310.4745 -11936.6842 205.9027 455622.4806 -10.3600 -6.2926 SMD 1679900 -22.6265 -7.22066 -12.1277 0 -0 49.1017 PRESSURE: 1679900 -11253.5 386.013 -362.02 386.013 -11478.9 -42.9222 -380.411 -42.3452 -12766 GPRESSURE: 1679900 1088.48 280.61 -332.158 72.2068 727.672 5.05689 -127.85 35.1396 -610.235 PRESSAVG: 1679900 732.931 220.125 -57.1479 220.125 356.787 -23.9923 -74.9956 -24.8197 -976.766 GPRESSAVG: 1679900 728.475 227.392 -73.5169 223.259 353.423 -31.6101 -76.0004 -33.8911 -979.248 ENERGY: 1679900 6509.4785 12174.5164 5074.7181 246.9568 -113215.9059 1409.7922 1.4084 0.0000 35149.1406 -52649.8950 307.9549 -87799.0356 -52470.9936 309.5017 -11832.7656 401.9715 456069.0702 37.6507 34.2168 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1680000 -22.2612 -7.28945 -12.2445 0 -0 57.1474 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1680000 -11753.6 4.90104 65.4296 4.90104 -12276.1 -180.12 58.922 -185.747 -13619.8 GPRESSURE: 1680000 634.829 -101.649 15.0634 195.866 189.495 -22.4261 92.6972 -22.0478 -1252.21 PRESSAVG: 1680000 678.962 94.1712 10.4081 94.1712 325.894 -31.791 -1.97613 -34.4443 -1064.98 GPRESSAVG: 1680000 679.953 107.711 11.2752 106.704 324.153 -43.7979 -5.5761 -27.4207 -1069.64 TIMING: 1680000 CPU: 39090.1, 0.0233665/step Wall: 39090.1, 0.0233665/step, 28.0399 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680000 6433.8303 12311.6677 5040.1414 236.7811 -113325.4277 1267.1905 1.7989 0.0000 35422.3200 -52611.6978 310.3483 -88034.0178 -52419.6582 309.9297 -12549.8220 -142.6274 456568.6892 -20.0427 -21.8456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1680000 WRITING COORDINATES TO DCD FILE AT STEP 1680000 WRITING COORDINATES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART VELOCITIES SMD 1680100 -22.3726 -7.12306 -11.9428 0 -0 36.1176 PRESSURE: 1680100 -11590.5 -32.2999 525.167 -32.2999 -11707.1 -466.662 523.743 -471.384 -13458.3 GPRESSURE: 1680100 780.995 23.4322 315.588 63.6716 615.743 -81.1981 342.914 -224.761 -1298.81 PRESSAVG: 1680100 772.459 109.607 90.7463 109.607 504.814 -61.9802 86.3618 -64.7508 -1240.25 GPRESSAVG: 1680100 768.688 102.269 99.9538 101.102 499.648 -56.767 82.0173 -63.2539 -1231.68 ENERGY: 1680100 6472.0408 12241.8994 5124.2232 245.8995 -113585.3719 1432.6427 0.6470 0.0000 35432.1884 -52635.8310 310.4348 -88068.0193 -52447.0692 310.7791 -12251.9810 32.6412 456259.0728 12.3392 12.2187 SMD 1680200 -22.2094 -7.28377 -11.1599 0 0 -18.3472 PRESSURE: 1680200 -11142.4 211.171 -19.8378 211.171 -11702.7 165.416 -20.744 158.049 -13201 GPRESSURE: 1680200 833.102 198.062 66.714 195.748 244.361 124.272 129.697 -16.5949 -1120.72 PRESSAVG: 1680200 768.441 112.988 78.7961 112.988 407.082 61.1081 79.7026 55.2718 -1172.87 GPRESSAVG: 1680200 758.652 116.529 80.4622 111.184 404.713 54.6747 73.6262 44.6362 -1182.57 ENERGY: 1680200 6417.8469 12206.0840 5050.5260 253.0923 -113358.5856 1313.9206 1.5377 0.0000 35460.5596 -52655.0185 310.6834 -88115.5781 -52468.8766 310.0527 -12015.3562 -14.4177 457855.7785 0.8855 -6.4009 LDB: ============= START OF LOAD BALANCING ============== 39139.2 LDB: ============== END OF LOAD BALANCING =============== 39139.2 SMD 1680300 -22.0716 -6.87714 -11.2702 0 0 -10.7584 PRESSURE: 1680300 -10893.3 -61.3876 -310.941 -61.3876 -11824.2 312.733 -309.034 309.507 -13246.1 GPRESSURE: 1680300 1144.59 -42.3094 -116.08 -109.42 422.185 44.2908 -128.582 134.183 -988.164 PRESSAVG: 1680300 738.152 161.908 83.543 161.908 335.482 64.7474 84.7932 60.2964 -1064.22 GPRESSAVG: 1680300 744.113 149.068 86.1019 170.163 343.977 65.6173 100.491 70.0096 -1061.03 ENERGY: 1680300 6349.5020 12323.1864 5095.3151 254.8700 -113491.1780 1321.0050 0.4185 0.0000 35436.2526 -52710.6286 310.4704 -88146.8812 -52520.4448 309.9413 -11987.8764 192.8710 457985.7611 3.1366 9.0204 LDB: ============= START OF LOAD BALANCING ============== 39141.5 LDB: TIME 39141.5 LOAD: AVG 1.52365 MAX 1.5631 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2421 LDB: TIME 39141.5 LOAD: AVG 1.52365 MAX 1.5631 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2421 LDB: ============== END OF LOAD BALANCING =============== 39141.5 SMD 1680400 -21.5888 -6.62536 -11.0948 0 0 -23.0093 PRESSURE: 1680400 -11097.3 157.354 -182.117 157.354 -11530.8 -136.231 -191.276 -132.502 -12531.4 GPRESSURE: 1680400 673.202 71.8114 -1.85812 181.142 465.678 84.2596 -66.2651 -50.552 -622.087 PRESSAVG: 1680400 686.109 118.984 53.3954 118.984 375.34 -14.1052 49.5403 -10.0967 -1124.53 GPRESSAVG: 1680400 683.402 112.157 51.7884 98.8523 369.918 -4.62195 50.0815 -12.2441 -1116.65 ENERGY: 1680400 6407.4830 12215.2767 5112.1797 266.9738 -113416.5821 1467.9717 1.2262 0.0000 35208.7894 -52736.6816 308.4775 -87945.4710 -52548.0284 308.6862 -11719.7959 172.2643 458832.8045 -21.0255 -21.1086 SMD 1680500 -22.0271 -6.77895 -10.7784 0 0 -45.0672 PRESSURE: 1680500 -11648.2 419.557 273.681 419.557 -11862.8 2.16566 271.291 9.75824 -13172.1 GPRESSURE: 1680500 157.648 265.75 96.051 236.699 -143.426 160.162 284.878 98.6297 -1386.17 PRESSAVG: 1680500 644.866 176.011 23.9545 176.011 324.835 -61.3227 17.5282 -53.9087 -955.093 GPRESSAVG: 1680500 638.609 191.449 16.4348 175.696 328.919 -57.4354 15.1418 -51.5119 -955.27 ENERGY: 1680500 6359.2035 12267.6315 5067.5666 247.1235 -113068.4849 1066.4075 2.1309 0.0000 35333.3697 -52725.0517 309.5690 -88058.4214 -52533.9285 308.8051 -12227.6968 -457.3168 458607.4447 4.8692 4.0860 SMD 1680600 -22.6118 -6.50624 -10.9946 0 0 -30.1111 PRESSURE: 1680600 -11626.2 553.017 93.1019 553.017 -11208.5 138.016 101.519 135.334 -13125.1 GPRESSURE: 1680600 587.528 174.099 224.402 94.89 673.19 130.949 94.6675 28.8861 -1306.2 PRESSAVG: 1680600 567.95 106.522 102.668 106.522 454.065 59.384 104.113 62.7275 -1009.37 GPRESSAVG: 1680600 580.554 105.034 113.553 110.776 454.816 55.6769 108.123 53.8525 -1008.88 ENERGY: 1680600 6335.2877 12430.0073 5036.6082 254.5700 -113045.2708 1100.9653 2.3017 0.0000 35108.2701 -52777.2606 307.5968 -87885.5307 -52586.2898 308.8073 -11986.6356 -15.1596 458130.9482 4.2151 8.8314 SMD 1680700 -22.3581 -6.52509 -11.8761 0 -0 31.0656 PRESSURE: 1680700 -11561.6 288.685 415.522 288.685 -11767.2 86.0278 419.349 76.7786 -12860.4 GPRESSURE: 1680700 838.754 22.7611 327.123 55.0669 721.943 174.226 407.039 95.85 -813.644 PRESSAVG: 1680700 556.038 243.804 191.177 243.804 521.323 77.3302 196.619 71.0089 -1125.16 GPRESSAVG: 1680700 555.064 238.863 179.564 244.799 527.159 77.3553 196.666 80.3849 -1128.57 ENERGY: 1680700 6393.7915 12198.8970 5043.3432 241.1278 -113625.0792 1615.4715 2.5528 0.0000 35284.3241 -52845.5714 309.1393 -88129.8955 -52661.7102 309.7610 -12063.0361 249.0176 456815.8903 -15.9325 -15.4499 SMD 1680800 -22.8341 -6.46919 -11.6332 0 -0 14.1184 PRESSURE: 1680800 -11818.7 349.089 -53.2399 349.089 -12194.4 32.7441 -36.6744 9.50494 -13354.2 GPRESSURE: 1680800 723.494 234.886 -33.9072 150.224 257.148 162.22 -10.0256 181.774 -1173.88 PRESSAVG: 1680800 549.207 268.306 254.204 268.306 459.704 80.1905 266.071 65.4204 -947.831 GPRESSAVG: 1680800 549.092 273.8 256.963 277.692 455.061 82.6951 254.692 61.559 -957.898 ENERGY: 1680800 6348.8919 12277.2845 5022.4895 245.6266 -113018.8420 946.5259 3.9915 0.0000 35341.7471 -52832.2850 309.6424 -88174.0321 -52642.6337 309.7152 -12455.7716 -64.4117 456837.3611 20.3600 15.4184 SMD 1680900 -22.3244 -6.7659 -11.712 0 -0 19.5239 PRESSURE: 1680900 -11863.6 153.177 -51.301 153.177 -11795 -25.8416 -30.742 -37.0925 -13778.9 GPRESSURE: 1680900 557.202 102.231 -81.0837 216.833 612.709 189.831 48.4639 183.103 -1438.99 PRESSAVG: 1680900 691.225 203.17 50.1784 203.17 534.12 95.3874 69.7291 78.3389 -1125.41 GPRESSAVG: 1680900 682.906 194.368 55.7633 204.691 535.931 97.1019 67.8634 91.1518 -1125.7 ENERGY: 1680900 6480.9955 12382.8046 5056.6231 239.0396 -113569.1882 1394.3158 2.8289 0.0000 35187.7183 -52824.8625 308.2929 -88012.5808 -52648.7746 309.9531 -12479.1537 -89.6930 456571.2682 33.3100 31.0461 SMD 1681000 -21.6612 -7.21696 -11.4645 0 -0 2.2587 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1681000 -11497.8 406.445 50.62 406.445 -11578.9 0.453417 75.0661 0.822033 -12511.2 GPRESSURE: 1681000 565.915 310.821 154.624 387.065 443.507 64.6349 -14.8414 117.415 -658.088 PRESSAVG: 1681000 577.18 188.166 89.6773 188.166 456.421 83.338 112.22 78.9583 -1058.4 GPRESSAVG: 1681000 577.813 195.075 80.9923 176.261 440.989 83.0881 116.196 60.9901 -1046.2 TIMING: 1681000 CPU: 39113.6, 0.0234685/step Wall: 39113.6, 0.0234685/step, 28.1556 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1681000 6422.1566 12403.7076 4994.0006 244.0101 -112924.4091 1026.8922 2.5433 0.0000 34919.4637 -52911.6350 305.9426 -87831.0987 -52727.2048 309.7033 -11862.6399 117.1113 457093.0217 -8.2669 -9.1319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1681000 WRITING COORDINATES TO DCD FILE AT STEP 1681000 WRITING COORDINATES TO RESTART FILE AT STEP 1681000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1681000 FINISHED WRITING RESTART VELOCITIES SMD 1681100 -21.3399 -6.93522 -11.2016 0 0 -16.074 PRESSURE: 1681100 -10551.7 367.878 -394.094 367.878 -11319.7 -191.799 -382.347 -200.035 -12252.2 GPRESSURE: 1681100 1463.59 153.509 -40.6579 102.266 869.448 137.546 -283.229 64.4582 -64.3409 PRESSAVG: 1681100 705.426 222.737 20.6987 222.737 354.132 38.7107 40.2032 34.9844 -1080.41 GPRESSAVG: 1681100 715.265 217.858 34.5528 228.389 363.499 34.0375 45.0777 32.1501 -1087.99 ENERGY: 1681100 6397.5191 12254.0391 5070.3537 232.9187 -113585.4631 1555.0398 2.4484 0.0000 35206.2616 -52866.8826 308.4554 -88073.1442 -52685.5923 308.5767 -11374.5242 756.2338 456029.7843 -6.9522 -3.0766 SMD 1681200 -21.5075 -6.77236 -11.1386 0 0 -20.5222 PRESSURE: 1681200 -11595.6 285.685 -138.291 285.685 -11922.8 -349.109 -133.651 -359.396 -13589.1 GPRESSURE: 1681200 386.187 69.8541 -96.1919 201.096 133.734 -101.462 -114.583 -76.7717 -1605.28 PRESSAVG: 1681200 636.143 204.444 -9.07216 204.444 356.019 -41.9857 -3.13109 -49.8276 -1020.62 GPRESSAVG: 1681200 627.709 201 -10.8775 199.346 355.523 -27.149 -7.26481 -46.7001 -1015.54 ENERGY: 1681200 6341.7101 12249.8825 5079.1268 234.5621 -112918.9675 928.4821 2.1570 0.0000 35032.8050 -53050.2418 306.9356 -88083.0468 -52866.3697 309.4498 -12369.1651 -361.7863 457307.3759 -9.4874 -10.7690 SMD 1681300 -22.2701 -6.20463 -11.3562 0 0 -5.47526 PRESSURE: 1681300 -11899.9 333.674 119.614 333.674 -11648.2 35.132 115.593 24.524 -13231.2 GPRESSURE: 1681300 418.156 194.682 217.91 167.351 405.436 -95.9146 117.929 206.596 -1427.88 PRESSAVG: 1681300 798.555 124.547 -35.7228 124.547 471.08 67.3999 -35.3814 55.5798 -1187.33 GPRESSAVG: 1681300 797.184 136.249 -33.8568 125.443 473.243 56.5561 -38.778 59.1054 -1185.93 ENERGY: 1681300 6406.4340 12108.5435 5040.2547 246.8215 -113428.9866 1360.3168 2.3173 0.0000 35150.8403 -53113.4585 307.9698 -88264.2988 -52926.4297 308.1782 -12259.7615 -201.4307 456696.7295 27.4351 28.1666 SMD 1681400 -22.2231 -6.08284 -11.4642 0 -0 1.95654 PRESSURE: 1681400 -11708.5 601.863 46.2277 601.863 -12230.3 -204.803 37.8011 -217.357 -13293.1 GPRESSURE: 1681400 718.536 278.511 102.65 337.861 210.334 -246.667 149.442 -123.465 -1333.75 PRESSAVG: 1681400 690.744 108.304 -14.4755 108.304 406.923 -57.2879 -19.823 -69.9214 -1162.66 GPRESSAVG: 1681400 691.547 111.37 -20.5081 110.62 414.36 -62.5246 -4.7629 -64.21 -1158.49 ENERGY: 1681400 6380.1173 12208.6106 5031.0791 251.3381 -113313.8421 1243.4357 3.7750 0.0000 35090.6232 -53104.8630 307.4422 -88195.4862 -52918.0656 308.0753 -12410.6425 -134.9611 456752.5933 -21.6639 -17.5276 SMD 1681500 -21.956 -6.13428 -11.5254 0 -0 6.14224 PRESSURE: 1681500 -12448.5 484.674 85.5219 484.674 -11965.6 -111.676 89.7726 -106.516 -12722.2 GPRESSURE: 1681500 335.982 247.263 34.0509 335.934 285.583 135.73 92.9869 -17.0255 -694.738 PRESSAVG: 1681500 578.697 145.052 -14.0457 145.052 390.732 9.00378 -21.5587 5.55903 -990.138 GPRESSAVG: 1681500 583.335 139.52 -10.8259 149.629 382.592 16.7903 -26.5503 -4.39065 -997.59 ENERGY: 1681500 6391.5779 12030.9385 5031.4008 244.4970 -113389.2902 1234.2422 3.2619 0.0000 35235.7177 -53217.6542 308.7134 -88453.3719 -53028.7061 308.9005 -12378.7535 -24.3908 456564.3312 -6.9031 -10.5543 SMD 1681600 -22.1934 -6.3168 -11.0393 0 0 -27.7037 PRESSURE: 1681600 -11937.5 373.444 -132.78 373.444 -11736.7 -468.586 -132.806 -456.862 -13357.5 GPRESSURE: 1681600 565.648 377.602 -153.995 355.938 604.219 -93.4176 -184.432 12.3814 -1204.3 PRESSAVG: 1681600 562.848 211.521 75.0582 211.521 569.277 -35.3756 78.691 -29.4191 -1070.23 GPRESSAVG: 1681600 565.775 207.678 72.1772 207.419 569.982 -39.7925 75.6357 -25.8992 -1075.18 ENERGY: 1681600 6471.9876 12157.8847 5074.6057 243.6902 -113662.1434 1398.3232 1.7191 0.0000 35025.7840 -53288.1490 306.8741 -88313.9329 -53106.9901 308.8669 -12343.9057 -11.4785 455820.4211 20.6320 20.1928 SMD 1681700 -22.1999 -6.31127 -10.7931 0 0 -44.8763 PRESSURE: 1681700 -11795 -163.88 -108.374 -163.88 -11930.8 -181.091 -119.225 -172.498 -13071.7 GPRESSURE: 1681700 763.873 150.264 -105.371 12.7263 489.561 -80.7738 59.5756 16.1987 -802.21 PRESSAVG: 1681700 550.112 144.269 -58.9258 144.269 490.972 -17.4316 -65.8903 -5.52692 -1014.5 GPRESSAVG: 1681700 543.062 158.043 -48.3227 146.726 494.778 -16.8339 -69.0042 -9.76704 -1010.31 ENERGY: 1681700 6502.7664 12321.8650 4980.5368 231.9657 -113373.6949 1181.5778 2.0947 0.0000 34952.2588 -53200.6296 306.2300 -88152.8884 -53021.8368 308.2651 -12265.8431 150.4080 456392.0889 8.8605 9.1782 SMD 1681800 -22.0763 -6.30173 -10.9089 0 0 -36.9001 PRESSURE: 1681800 -11942.2 -80.5154 -246.021 -80.5154 -11332.5 -41.5281 -251.583 -37.1103 -12676 GPRESSURE: 1681800 701.309 134.544 -21.9409 144.27 705.131 -9.88484 -18.9854 98.8569 -639.333 PRESSAVG: 1681800 610.962 108.221 -4.3622 108.221 395.042 19.085 -8.55714 28.673 -1006.42 GPRESSAVG: 1681800 616.225 91.8939 -5.97022 111.595 394.873 17.9677 -9.64053 36.1233 -1005.4 ENERGY: 1681800 6375.7814 12118.7123 5052.7731 241.9831 -113578.3209 1315.9281 2.5067 0.0000 35249.7103 -53220.9259 308.8360 -88470.6362 -53032.5386 308.4016 -11983.5618 255.7021 456140.4635 -0.1403 1.8994 SMD 1681900 -22.4498 -6.0503 -11.2699 0 0 -11.8901 PRESSURE: 1681900 -11401.4 -2.21537 -336.242 -2.21537 -11977.6 -73.17 -334.232 -68.6143 -13586.7 GPRESSURE: 1681900 567.976 180.659 -91.6628 34.9341 178.495 33.2011 -129.078 69.0634 -1271.05 PRESSAVG: 1681900 579.676 30.6147 -100.771 30.6147 427.807 12.8706 -103.377 15.8227 -987.803 GPRESSAVG: 1681900 574.043 36.3356 -101.435 36.4295 421.026 5.42448 -98.6886 11.0953 -978.57 ENERGY: 1681900 6381.2030 12276.3704 4976.9891 230.9185 -113263.4296 1041.9999 2.1991 0.0000 35179.3825 -53174.3672 308.2199 -88353.7497 -52990.6150 308.3324 -12321.9123 -174.8599 457230.7111 6.5597 5.4997 SMD 1682000 -22.2617 -6.14963 -11.0797 0 0 -25.1716 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1682000 -11621 159.903 -199.681 159.903 -12539.8 -372.089 -198.093 -375.715 -13358.6 GPRESSURE: 1682000 531.09 -10.4008 -164.765 85.3137 65.0833 -177.225 -11.9 28.5167 -1343.37 PRESSAVG: 1682000 654.646 78.4527 -118.24 78.4527 444.071 -49.4493 -117.436 -47.1484 -1059.04 GPRESSAVG: 1682000 657.593 67.1119 -116.908 72.3676 452.309 -39.8102 -111.412 -44.0987 -1068.04 TIMING: 1682000 CPU: 39136.9, 0.0233498/step Wall: 39136.9, 0.0233498/step, 28.0068 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1682000 6519.5006 12135.5268 5028.5149 246.4676 -112999.1985 938.6035 0.5972 0.0000 35029.0732 -53100.9147 306.9030 -88129.9879 -52917.2497 308.0706 -12506.4642 -249.0665 457482.5494 13.2265 13.9535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1682000 WRITING COORDINATES TO DCD FILE AT STEP 1682000 WRITING COORDINATES TO RESTART FILE AT STEP 1682000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1682000 FINISHED WRITING RESTART VELOCITIES SMD 1682100 -22.5252 -6.1228 -11.1053 0 0 -23.4641 PRESSURE: 1682100 -11494 78.2805 27.0353 78.2805 -11661.6 -225.265 21.6657 -230.988 -13356.4 GPRESSURE: 1682100 839.254 7.01005 148.929 -54.8436 425.493 -269.744 -4.17676 -68.3958 -1153.53 PRESSAVG: 1682100 602.302 150.389 -27.1637 150.389 504.831 -44.4605 -31.2552 -48.5084 -1008.98 GPRESSAVG: 1682100 604.601 160.333 -35.5617 139.997 499.748 -51.4874 -37.2803 -45.8166 -1014.57 ENERGY: 1682100 6358.6546 12360.0651 5004.8606 237.7044 -113455.3842 1326.9378 0.4540 0.0000 35140.5259 -53026.1817 307.8794 -88166.7076 -52840.9658 309.0972 -12170.6823 37.0728 456870.5433 32.7167 29.9269 SMD 1682200 -22.0626 -6.48167 -11.2503 0 0 -13.4588 PRESSURE: 1682200 -11651.4 -10.0706 -221.991 -10.0706 -11712.5 -334.28 -227.468 -335.726 -13172.7 GPRESSURE: 1682200 741.932 -39.9628 -160.014 -26.9813 735.949 13.4144 23.5542 -322.97 -886.903 PRESSAVG: 1682200 539.967 -1.56929 45.0096 -1.56929 509.73 -116.355 40.6335 -120.79 -1100.34 GPRESSAVG: 1682200 533.627 -1.10012 55.5496 3.46324 506.676 -114.804 30.3555 -129.871 -1091.51 ENERGY: 1682200 6393.5282 12121.1742 5065.4688 247.8744 -113446.5555 1351.0786 0.6836 0.0000 35208.5122 -53058.2355 308.4751 -88266.7476 -52871.5473 308.8203 -12178.8675 196.9927 457000.1643 -16.8807 -17.0682 SMD 1682300 -22.3043 -6.57465 -11.1099 0 0 -23.2806 PRESSURE: 1682300 -11775.9 172.862 8.66052 172.862 -11279.3 193.337 9.51462 185.042 -12494.8 GPRESSURE: 1682300 552.449 -10.0192 2.11843 -79.5371 753.373 193.947 263.44 165.023 -365.886 PRESSAVG: 1682300 640.577 171.76 26.3187 171.76 406.244 16.7321 25.4106 11.721 -1002.94 GPRESSAVG: 1682300 646.478 167.775 13.5592 164.951 410.205 10.4022 42.5233 13.2979 -1004.26 ENERGY: 1682300 6254.5889 12132.6046 5086.6142 254.1418 -113301.1240 1327.0756 0.4058 0.0000 35223.2802 -53022.4129 308.6045 -88245.6931 -52837.3864 308.7230 -11849.9918 313.3119 456268.8454 14.6261 17.4728 SMD 1682400 -21.7833 -6.09475 -10.7917 0 0 -45.457 PRESSURE: 1682400 -12404.8 215.313 98.643 215.313 -11922.1 -43.2091 94.8221 -51.213 -13686.8 GPRESSURE: 1682400 174.164 -47.4114 157.584 92.6618 203.976 -53.4094 176.967 -152.982 -1438.04 PRESSAVG: 1682400 531.119 90.9064 1.35889 90.9064 524.983 40.3959 -3.14231 32.3328 -1053.44 GPRESSAVG: 1682400 530.105 91.0297 6.53717 94.2405 521.483 49.2669 -0.508221 33.4226 -1049.12 ENERGY: 1682400 6409.8089 12219.0761 5067.1936 233.3680 -113406.4701 1123.6096 0.5200 0.0000 35363.8386 -52989.0554 309.8360 -88352.8940 -52802.2029 308.9091 -12671.2289 -353.3004 456914.8106 0.8886 0.8223 SMD 1682500 -21.7486 -6.24853 -10.6253 0 0 -57.0917 PRESSURE: 1682500 -11382.1 208.655 -107.825 208.655 -11507.9 -263.419 -105.298 -281.114 -12846.8 GPRESSURE: 1682500 860.904 51.023 16.7535 140.316 746.638 -321.671 82.4491 -224.298 -737.951 PRESSAVG: 1682500 659.105 55.3464 -6.21692 55.3464 541.296 -52.8368 -6.45747 -66.1364 -1117.94 GPRESSAVG: 1682500 658.911 58.2355 -6.19851 55.7851 544.919 -54.2987 -14.8826 -57.1536 -1128.42 ENERGY: 1682500 6457.6704 12394.7657 5002.3687 241.7123 -113473.2619 1352.2509 1.1832 0.0000 34992.5879 -53030.7228 306.5833 -88023.3107 -52853.6006 309.4435 -11912.2756 289.8633 456421.2939 27.4865 25.1357 SMD 1682600 -21.4161 -6.42011 -10.8765 0 0 -39.7079 PRESSURE: 1682600 -12120.5 238.833 -402.817 238.833 -12487.8 -114.329 -386.122 -126.189 -13509.5 GPRESSURE: 1682600 203.671 175.643 -507.371 137.409 -155.42 -126.147 -205.807 49.3335 -1381.76 PRESSAVG: 1682600 533.051 74.9773 12.314 74.9773 500.588 71.339 17.9675 56.8292 -963.479 GPRESSAVG: 1682600 525.185 68.9749 10.4531 90.796 505.821 72.1043 15.3924 49.3539 -958.385 ENERGY: 1682600 6391.3259 12212.4460 5027.9450 241.9753 -113274.3976 1124.5268 1.6341 0.0000 35201.4970 -53073.0475 308.4136 -88274.5445 -52882.4047 309.0272 -12705.9246 -444.5023 456986.4989 23.3868 24.2072 SMD 1682700 -21.5486 -6.53889 -10.9269 0 0 -36.2721 PRESSURE: 1682700 -11707.8 56.509 -3.35129 56.509 -11700.2 101.374 14.2905 107.883 -13201.9 GPRESSURE: 1682700 587.415 -30.8515 -49.326 -79.8391 571.429 26.5773 19.9813 52.3725 -1265.92 PRESSAVG: 1682700 619.655 30.4726 34.8198 30.4726 393.196 8.58128 51.5922 4.73202 -1042.75 GPRESSAVG: 1682700 621.577 42.8348 42.9564 25.9813 390.692 12.7137 58.2877 0.50001 -1046.32 ENERGY: 1682700 6370.2188 12174.7399 5098.9006 219.4388 -113291.1893 1099.4431 1.7684 0.0000 35226.5633 -53100.1165 308.6332 -88326.6798 -52917.9314 309.1510 -12203.3104 -35.6926 456669.2995 -9.9661 -11.3494 SMD 1682800 -21.7362 -6.98473 -11.0017 0 0 -31.1456 PRESSURE: 1682800 -11607.7 420.98 209.234 420.98 -11559.8 103.976 226.017 122.612 -12809.4 GPRESSURE: 1682800 468.445 365.927 121.185 290.483 739.005 186.638 210.827 201.983 -881.886 PRESSAVG: 1682800 627.271 2.0008 28.3103 2.0008 591.607 21.5985 44.7734 31.1669 -1174.05 GPRESSAVG: 1682800 633.231 -1.49653 16.5732 -5.49329 590.748 22.0857 51.1642 32.5028 -1173.8 ENERGY: 1682800 6385.8750 12171.9060 5073.2568 233.7463 -113574.1578 1369.4171 3.5452 0.0000 35273.7249 -53062.6864 309.0464 -88336.4113 -52877.5459 308.6611 -11992.2681 108.5212 456369.3574 14.9428 16.7260 SMD 1682900 -21.7482 -6.46338 -10.8558 0 0 -41.3533 PRESSURE: 1682900 -11865.3 20.6097 -11.0451 20.6097 -11863.2 14.7526 -0.0512611 25.3058 -13301.9 GPRESSURE: 1682900 367.069 -133.901 275.178 63.2079 236.267 65.1368 85.3618 113.342 -1330.49 PRESSAVG: 1682900 503.513 3.92626 103.566 3.92626 483.494 92.5447 118.191 108.259 -1010.6 GPRESSAVG: 1682900 502.498 5.20031 111.351 8.42211 489.636 74.6526 111.039 114.058 -1008.85 ENERGY: 1682900 6332.7591 12166.2883 5080.9035 245.7001 -113135.0088 1143.7378 3.3100 0.0000 35044.2360 -53118.0739 307.0358 -88162.3100 -52928.4951 308.0047 -12343.4401 -242.3840 457915.1433 -7.8642 -5.5711 SMD 1683000 -21.5339 -6.29039 -10.768 0 0 -47.5262 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1683000 -11869.7 308.124 -244.447 308.124 -11641.5 130.973 -245.537 144.936 -13351.9 GPRESSURE: 1683000 668.466 189.507 214.725 136.798 622.196 323.491 44.6946 214.979 -1094.54 PRESSAVG: 1683000 568.769 44.5349 42.8979 44.5349 549.181 7.073 46.9052 17.4581 -1157.6 GPRESSAVG: 1683000 567.577 45.1728 38.1589 46.6652 544.417 17.6924 54.2063 14.895 -1154.91 TIMING: 1683000 CPU: 39160.3, 0.0233921/step Wall: 39160.3, 0.0233921/step, 28.0511 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1683000 6358.8727 12265.9416 5009.1221 245.3120 -113833.7996 1613.9483 2.4705 0.0000 35202.0227 -53136.1097 308.4182 -88338.1324 -52952.4986 308.1569 -12287.6955 65.3736 456361.7251 -13.2152 -14.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1683000 WRITING COORDINATES TO DCD FILE AT STEP 1683000 WRITING COORDINATES TO RESTART FILE AT STEP 1683000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1683000 FINISHED WRITING RESTART VELOCITIES SMD 1683100 -21.7596 -6.47018 -11.057 0 0 -27.5109 PRESSURE: 1683100 -11907.7 236.821 -251.122 236.821 -11471.1 -138.663 -257.912 -120.563 -12826 GPRESSURE: 1683100 587.102 283.849 -1.68061 298.534 763.013 -54.7801 -194.52 -98.6262 -766.851 PRESSAVG: 1683100 634.399 81.6123 -23.5792 81.6123 529.779 4.26911 -27.6911 17.7635 -1079.89 GPRESSAVG: 1683100 634.508 75.2118 -13.885 81.3896 530.751 4.20446 -35.4446 22.6366 -1078.56 ENERGY: 1683100 6369.1771 12232.8280 5054.4613 253.2489 -113440.4371 1306.8859 2.0984 0.0000 35221.3222 -53000.4153 308.5873 -88221.7375 -52815.4316 309.1662 -12068.3117 194.4213 456334.3337 28.0943 28.9007 SMD 1683200 -22.0099 -6.53379 -10.9709 0 0 -33.5634 PRESSURE: 1683200 -11364 63.2777 -108.785 63.2777 -11589.3 215.03 -122.811 222.269 -13515.2 GPRESSURE: 1683200 800.253 75.3666 199.537 188.857 539.268 306.503 78.1609 221.609 -1439.52 PRESSAVG: 1683200 687.752 151.073 4.21907 151.073 462.496 38.7304 -4.4588 50.526 -1180.23 GPRESSAVG: 1683200 685.934 165.269 0.826505 149.711 451.955 46.1367 -0.825559 52.6819 -1175.38 ENERGY: 1683200 6426.1293 12236.5875 4995.9835 254.2846 -113295.0726 1178.3444 2.3522 0.0000 35180.2903 -53021.1007 308.2278 -88201.3911 -52835.2073 308.8775 -12156.1459 -33.3320 455914.0591 -9.9947 -12.4972 SMD 1683300 -22.3924 -6.13964 -10.6703 0 0 -54.5201 PRESSURE: 1683300 -11113.2 -386.577 -146.505 -386.577 -12093.3 221.31 -144.33 224.869 -13341.3 GPRESSURE: 1683300 1124.6 -276.167 29.2167 -215.56 354.735 331.582 -45.5307 257.571 -1050.28 PRESSAVG: 1683300 786.859 128.884 27.3472 128.884 419.898 -21.6966 21.968 -18.1088 -1156.51 GPRESSAVG: 1683300 784.01 115.849 22.6282 118.686 424.64 -25.9535 19.1939 -32.0712 -1152.59 ENERGY: 1683300 6244.5466 12282.7003 5051.6993 265.1412 -113040.3254 1024.5560 3.0271 0.0000 35221.9424 -52946.7125 308.5928 -88168.6550 -52757.5502 309.5388 -12182.5872 143.0185 455665.1352 16.7485 18.6857 SMD 1683400 -22.4917 -5.98655 -10.5245 0 0 -64.7193 PRESSURE: 1683400 -10889.5 98.286 -10.8083 98.286 -12109.9 -86.5316 -12.5143 -75.507 -14100.5 GPRESSURE: 1683400 1172.23 56.9558 23.4724 -77.3685 460.707 -182.231 31.0237 -94.6906 -1645.8 PRESSAVG: 1683400 778.96 -0.293307 45.6261 -0.293307 430.331 6.26769 44.9731 16.5967 -1117.02 GPRESSAVG: 1683400 779.45 1.69095 48.0099 -2.24293 428.128 0.0195431 43.9258 17.5285 -1124.15 ENERGY: 1683400 6263.9645 12310.1740 5040.4883 241.4801 -113365.0649 1197.8061 2.2154 0.0000 35353.2232 -52955.7134 309.7430 -88308.9366 -52769.0072 309.1384 -12366.6519 -4.2859 455631.6944 30.7573 27.8100 SMD 1683500 -21.9913 -5.84503 -10.836 0 0 -43.1441 PRESSURE: 1683500 -11455.6 -77.6112 259.369 -77.6112 -11367.6 395.432 247.222 408.884 -13662.4 GPRESSURE: 1683500 339.897 -164.965 92.3152 -188.502 419.86 334.39 24.4337 391.162 -1621.75 PRESSAVG: 1683500 759.702 -34.3293 104.61 -34.3293 451.168 6.15717 100.876 17.0444 -1181.98 GPRESSAVG: 1683500 757.943 -41.3135 104.204 -29.3636 445.055 11.4411 104.311 30.2711 -1187.24 ENERGY: 1683500 6339.9077 12287.7425 5088.9438 252.7870 -113014.2808 914.7249 1.7964 0.0000 35214.7737 -52913.6050 308.5299 -88128.3787 -52725.1269 309.1860 -12161.8816 -287.3300 457654.7476 9.6313 5.2544 SMD 1683600 -21.8887 -6.21802 -10.9933 0 0 -32.2836 PRESSURE: 1683600 -11826.9 45.1427 60.4807 45.1427 -11536.6 218.329 42.2504 221.114 -12986 GPRESSURE: 1683600 443.416 77.7434 42.2868 38.9668 539.703 216.58 -89.1198 176.246 -1107.91 PRESSAVG: 1683600 672.598 -28.6039 54.5808 -28.6039 458.432 179.552 36.4379 187.041 -1170.03 GPRESSAVG: 1683600 679.152 -27.1761 47.8624 -24.3205 468.661 175.668 40.0857 179.345 -1169.19 ENERGY: 1683600 6291.9804 12095.8921 5067.5575 233.8311 -113063.1506 1103.1462 2.8585 0.0000 35356.6007 -52911.2840 309.7725 -88267.8847 -52729.9846 308.4449 -12116.5255 -41.5964 457179.7891 -12.9986 -7.1252 SMD 1683700 -22.2859 -6.76088 -10.8615 0 0 -41.5161 PRESSURE: 1683700 -11484.5 -98.2309 -146.834 -98.2309 -11523.8 1.21268 -164.819 4.68098 -13715 GPRESSURE: 1683700 588.696 -126.158 -182.474 -66.5468 369.216 57.1122 -40.1679 156.253 -1689.04 PRESSAVG: 1683700 712.624 -120.962 148.827 -120.962 435.695 51.1263 126.822 54.1817 -1196.37 GPRESSAVG: 1683700 719.266 -108.748 155.912 -120.481 438.405 56.4124 116.336 47.9663 -1204.32 ENERGY: 1683700 6384.0974 12250.5325 5037.8335 252.1556 -113306.0869 1322.3159 2.7277 0.0000 35236.0961 -52820.3282 308.7168 -88056.4242 -52628.8300 309.5174 -12241.0867 -243.7100 456426.5684 -16.0186 -15.5491 SMD 1683800 -22.0016 -6.57215 -11.061 0 0 -27.7223 PRESSURE: 1683800 -11221.1 -25.9703 83.584 -25.9703 -11712.6 491.281 71.1242 494.727 -13444.9 GPRESSURE: 1683800 639.248 37.1443 86.8617 -134.852 377.882 150.991 190.056 334.867 -1479.99 PRESSAVG: 1683800 774.782 33.338 137.679 33.338 493.073 24.3979 122.154 26.9729 -1175.73 GPRESSAVG: 1683800 761.139 20.3012 129.4 24.1339 486.185 14.874 129.787 28.8878 -1160.77 ENERGY: 1683800 6371.3674 12122.6875 5022.6850 243.8126 -112976.3622 1092.3261 3.5392 0.0000 35264.6357 -52855.3086 308.9668 -88119.9444 -52670.4777 309.3591 -12126.2120 -154.2860 457187.2298 30.7097 28.8527 SMD 1683900 -21.888 -6.2814 -11.1543 0 0 -21.3124 PRESSURE: 1683900 -11334.6 -178.388 543.843 -178.388 -11605.8 -57.2014 537.839 -52.1013 -12933.4 GPRESSURE: 1683900 500.733 -101.831 398.686 -183.805 542.102 -138.761 537.618 -98.2584 -1040.08 PRESSAVG: 1683900 640.663 -2.50035 48.5377 -2.50035 476.588 35.7475 40.9739 40.2998 -1082.35 GPRESSAVG: 1683900 643.968 4.19373 53.2671 -0.44131 489.026 46.9516 32.4251 40.1572 -1090.4 ENERGY: 1683900 6262.9525 12192.3045 5002.4709 239.9155 -112931.6574 1270.2732 4.7604 0.0000 35136.0622 -52822.9180 307.8403 -87958.9803 -52639.8906 308.6065 -11957.9210 0.9187 458388.3919 11.6350 14.1980 SMD 1684000 -22.0851 -6.26662 -10.8919 0 0 -39.61 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1684000 -11800.3 -212.783 -7.28345 -212.783 -11637.3 -174.661 -16.1407 -171.586 -13058.1 GPRESSURE: 1684000 350.789 -218.238 112.471 -284.919 441.933 -250.688 3.18816 -101.046 -784.311 PRESSAVG: 1684000 584.85 -28.6374 150.842 -28.6374 462.471 -76.3023 137.672 -72.0825 -1129.68 GPRESSAVG: 1684000 594.652 -24.8961 153.966 -24.1812 453.781 -72.4296 140.405 -69.4723 -1124.23 TIMING: 1684000 CPU: 39183.6, 0.0233186/step Wall: 39183.6, 0.0233186/step, 27.9564 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1684000 6410.9714 12213.3491 5050.4580 238.5720 -113208.9264 1308.9649 3.6394 0.0000 35056.8231 -52926.1486 307.1461 -87982.9717 -52741.2483 309.4277 -12165.2420 2.8037 457704.3495 -27.4540 -25.2660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1684000 WRITING COORDINATES TO DCD FILE AT STEP 1684000 WRITING COORDINATES TO RESTART FILE AT STEP 1684000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1684000 FINISHED WRITING RESTART VELOCITIES SMD 1684100 -22.4492 -6.61769 -11.0891 0 0 -25.9758 PRESSURE: 1684100 -11790.9 -247.031 317.16 -247.031 -11765.3 265.801 318.285 263.966 -13135.5 GPRESSURE: 1684100 776.602 -128.81 108.89 -353.802 392.757 266.518 284.894 303.463 -778.233 PRESSAVG: 1684100 563.401 89.2118 161.617 89.2118 491.159 18.2209 153.544 16.8446 -943.66 GPRESSAVG: 1684100 558.332 85.4536 165.565 92.4248 493.991 9.91529 153.326 22.7159 -949.659 ENERGY: 1684100 6321.1555 12136.3354 5081.5299 253.8674 -113312.7775 1382.6949 2.2227 0.0000 35323.8167 -52811.1550 309.4853 -88134.9718 -52626.1978 309.3463 -12230.5564 130.3754 456420.3530 36.9669 34.2213 SMD 1684200 -22.2821 -6.46828 -11.2731 0 0 -13.2629 PRESSURE: 1684200 -11766.5 -115.145 4.30002 -115.145 -12006.7 424.348 12.0463 423.626 -13911.5 GPRESSURE: 1684200 540.659 -42.9454 66.0374 -3.09675 90.6225 331.937 168.364 439.62 -1372.73 PRESSAVG: 1684200 573.548 13.9522 86.5145 13.9522 476.58 116.249 91.0657 113.373 -1166.76 GPRESSAVG: 1684200 576.748 11.8067 86.1245 6.17141 469.785 115.499 89.38 114.083 -1159.68 ENERGY: 1684200 6305.9237 12350.2459 5019.8627 258.1980 -112797.1417 941.3282 3.2913 0.0000 35174.9022 -52743.3896 308.1806 -87918.2918 -52560.6247 309.9291 -12561.5837 -247.1482 457221.5033 -38.8770 -37.7162 LDB: ============= START OF LOAD BALANCING ============== 39232.7 LDB: ============== END OF LOAD BALANCING =============== 39232.7 SMD 1684300 -22.4197 -5.93159 -11.1756 0 0 -20.1053 PRESSURE: 1684300 -11496.6 -69.7196 144.273 -69.7196 -11165.1 -9.75286 141.268 -8.16301 -12270.7 GPRESSURE: 1684300 991.674 48.7818 13.6547 -126.99 859.161 74.8347 73.4624 -1.0904 -477.683 PRESSAVG: 1684300 674.011 5.56633 84.2736 5.56633 462.962 88.071 88.9873 88.8235 -1075.41 GPRESSAVG: 1684300 670.871 5.4718 79.0652 11.5499 460.523 87.8757 86.1662 88.9122 -1080.03 ENERGY: 1684300 6216.6456 12301.2082 5042.6843 259.3082 -113243.2106 1303.2684 2.4097 0.0000 35368.9640 -52748.7223 309.8809 -88117.6862 -52560.5364 310.0499 -11644.1357 457.7174 455718.3954 20.5199 17.1220 LDB: ============= START OF LOAD BALANCING ============== 39235 LDB: TIME 39235 LOAD: AVG 1.54096 MAX 1.57536 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25874 LDB: TIME 39235 LOAD: AVG 1.54096 MAX 1.57536 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25874 LDB: ============== END OF LOAD BALANCING =============== 39235 SMD 1684400 -22.2092 -5.94951 -11.2639 0 0 -14.0447 PRESSURE: 1684400 -11979.1 134.62 194.035 134.62 -12099.2 227.931 197.861 231.398 -13443.5 GPRESSURE: 1684400 459.056 -43.1059 344.986 262.689 -13.7256 30.7405 148.794 159.491 -1627.75 PRESSAVG: 1684400 663.917 -19.5248 159.183 -19.5248 410.069 117.702 161.611 118.893 -1039.78 GPRESSAVG: 1684400 656.849 -21.4009 160.241 -20.3812 416.097 118.646 160.762 111.698 -1049.25 ENERGY: 1684400 6411.8849 12227.8562 5018.5860 231.6002 -112860.7592 1022.1706 1.9861 0.0000 35251.7172 -52694.9580 308.8536 -87946.6752 -52512.3536 309.9717 -12507.2983 -394.1403 457491.4378 11.4024 7.8979 SMD 1684500 -22.6907 -6.17558 -11.2637 0 0 -14.1277 PRESSURE: 1684500 -11493.3 369.917 115.89 369.917 -11878.1 243.983 128.904 246.519 -12798.7 GPRESSURE: 1684500 932.606 184.523 78.6337 279.023 539.239 -27.6473 176.507 235.692 -779.948 PRESSAVG: 1684500 576.61 106.167 193.34 106.167 345.03 93.0702 198.052 100.29 -1005.99 GPRESSAVG: 1684500 578.408 105.683 196.732 107.529 359.537 88.3537 198.396 106.374 -997.69 ENERGY: 1684500 6334.2477 12248.5010 5026.3285 260.4923 -113367.7773 1333.1136 2.6868 0.0000 35482.9020 -52679.5055 310.8791 -88162.4074 -52497.6797 310.4894 -12056.7266 230.6323 456452.4096 -28.1159 -19.9149 SMD 1684600 -22.3049 -6.17189 -10.9845 0 0 -33.5902 PRESSURE: 1684600 -11424 -71.5254 -108.387 -71.5254 -11878.1 246.275 -108.573 245.405 -12863.4 GPRESSURE: 1684600 613.656 -173.441 30.2614 -68.8237 419.378 78.7506 -102.426 91.2893 -1170.52 PRESSAVG: 1684600 590.765 27.0191 201.945 27.0191 518.009 85.6449 207.353 86.4245 -1100.03 GPRESSAVG: 1684600 588.382 37.014 204.025 24.4909 499.157 96.4525 223.139 78.1135 -1090.56 ENERGY: 1684600 6409.4607 12154.4556 5115.2070 259.5795 -113024.2643 1159.8058 1.8274 0.0000 35241.8316 -52682.0968 308.7670 -87923.9284 -52498.2829 310.0324 -12055.1678 -45.8303 457141.8648 2.9134 -1.0079 SMD 1684700 -21.5718 -6.63021 -11.1704 0 0 -20.7448 PRESSURE: 1684700 -10878.9 64.607 -254.925 64.607 -11701.1 197.784 -257.727 198.084 -12663.3 GPRESSURE: 1684700 1264.88 18.736 -23.5894 27.069 865.786 197.173 -88.9857 25.919 -626.411 PRESSAVG: 1684700 640.73 80.2883 90.4157 80.2883 260.352 97.4773 88.6801 97.141 -980.48 GPRESSAVG: 1684700 643.414 73.1392 91.3772 81.0638 267.8 96.7622 75.9439 98.0395 -988.606 ENERGY: 1684700 6436.1246 12229.1090 5074.8207 262.3175 -113009.4851 1258.3243 1.4515 0.0000 35106.7703 -52640.5671 307.5837 -87747.3374 -52456.3974 309.0761 -11747.7931 501.4185 456208.0289 -26.4660 -25.7972 SMD 1684800 -21.1983 -6.47048 -10.4421 0 0 -71.42 PRESSURE: 1684800 -11550.6 657.886 35.3916 657.886 -11432.7 -390.076 35.2961 -378.185 -13149.6 GPRESSURE: 1684800 445.109 429.778 66.5587 399.568 701.641 -361.17 63.0849 -245.171 -1243 PRESSAVG: 1684800 629.152 98.5721 111.682 98.5721 461.712 47.0844 103.865 57.0565 -965.645 GPRESSAVG: 1684800 632.33 103.963 105.378 80.6671 450.358 45.1813 100.374 76.8047 -964.538 ENERGY: 1684800 6439.4726 12336.5652 5086.9804 269.9994 -113112.2764 1104.4788 0.8653 0.0000 35233.6830 -52640.2317 308.6956 -87873.9146 -52458.4397 309.7295 -12044.2914 -32.0822 457507.3577 41.7395 39.3831 SMD 1684900 -22.0617 -6.61195 -10.4022 0 0 -74.2587 PRESSURE: 1684900 -10748.1 361.982 471.33 361.982 -12064.5 81.4624 460.752 92.1764 -12733 GPRESSURE: 1684900 1347.21 254.239 182.323 127.594 155.162 -55.5398 299.875 103.356 -691.713 PRESSAVG: 1684900 679.239 170.608 106.774 170.608 356.87 90.1744 101.092 102.842 -1113 GPRESSAVG: 1684900 680.721 168.222 99.012 184.369 364.921 89.3043 108.68 90.4297 -1112.54 ENERGY: 1684900 6353.7817 12279.5483 5065.2759 241.7973 -113237.1340 1245.6818 1.4725 0.0000 35377.8285 -52671.7480 309.9585 -88049.5765 -52483.8691 310.1151 -11848.5481 270.2192 456179.4862 -25.6299 -22.2996 SMD 1685000 -21.7322 -6.75228 -10.8428 0 0 -43.7139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1685000 -11092.4 269.141 56.9437 269.141 -11900.4 51.1127 41.3002 50.9148 -13327.4 GPRESSURE: 1685000 785.494 254.946 -32.1655 288.149 232.384 39.2614 20.3649 144.53 -1251.91 PRESSAVG: 1685000 719.708 9.49067 80.7689 9.49067 478.747 33.3171 65.5932 35.4203 -1101.76 GPRESSAVG: 1685000 718.948 8.03941 79.0642 14.5284 474.186 31.4393 72.3939 39.6065 -1103.47 TIMING: 1685000 CPU: 39206.9, 0.0232328/step Wall: 39206.9, 0.0232328/step, 27.8471 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1685000 6323.1027 12392.5593 5045.6685 235.7201 -112963.8612 1184.9154 1.7947 0.0000 35173.4594 -52606.6411 308.1680 -87780.1005 -52420.3450 309.8533 -12106.7404 -78.0115 457283.8222 32.2319 29.8873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1685000 WRITING COORDINATES TO DCD FILE AT STEP 1685000 WRITING COORDINATES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART VELOCITIES SMD 1685100 -21.7652 -6.65604 -10.9064 0 0 -39.3645 PRESSURE: 1685100 -11286.1 -211.249 103.736 -211.249 -11874.9 -15.9819 90.072 -27.1641 -13408.1 GPRESSURE: 1685100 582.819 -328.935 138.708 -155.258 413.225 79.047 89.9257 -66.4138 -1189.42 PRESSAVG: 1685100 659.36 41.5186 97.8468 41.5186 539.232 -6.78996 83.3466 -12.1499 -1192.03 GPRESSAVG: 1685100 655.638 38.5953 108.223 38.2579 541.228 -3.86059 74.0187 -18.9808 -1183.77 ENERGY: 1685100 6343.3646 12216.5911 5002.3851 251.8195 -112867.3021 1111.6037 0.9504 0.0000 35398.2584 -52542.3293 310.1375 -87940.5876 -52353.9527 310.2287 -12189.6701 -64.4587 457008.7313 2.1877 4.3661 SMD 1685200 -22.2694 -6.53431 -10.8989 0 0 -39.9542 PRESSURE: 1685200 -11076.9 -192.464 498.828 -192.464 -11467.4 122.475 494.679 122.911 -13028.3 GPRESSURE: 1685200 1017.41 -277.641 229.343 -118.719 710.307 25.8976 185.707 -105.103 -936.128 PRESSAVG: 1685200 617.167 24.4207 173.905 24.4207 417.688 118.382 163.313 113.892 -1082.41 GPRESSAVG: 1685200 620.041 22.7394 170.643 17.0369 420.966 112.025 162.18 116.084 -1091.72 ENERGY: 1685200 6366.5163 12278.1569 5026.7566 259.8896 -112863.4949 1148.5789 0.6512 0.0000 35191.3887 -52591.5567 308.3251 -87782.9454 -52409.8174 309.9359 -11857.5353 263.8619 456366.9168 -15.8527 -16.9055 SMD 1685300 -21.9123 -6.42444 -11.2109 0 0 -18.3486 PRESSURE: 1685300 -11919 83.9963 695.937 83.9963 -12312.9 -231.315 692.628 -238.891 -13066.3 GPRESSURE: 1685300 457.951 268.694 411.068 86.7375 -70.6161 -99.9389 411.253 63.2405 -1117.08 PRESSAVG: 1685300 713.417 19.2975 130.275 19.2975 394.508 28.032 127.928 25.7354 -1040.21 GPRESSAVG: 1685300 709.814 35.7282 125.856 20.6109 392.751 34.9809 115.747 21.1991 -1043.63 ENERGY: 1685300 6380.4574 12230.5201 5047.7833 245.6163 -112812.4209 914.5979 0.8580 0.0000 35463.2008 -52529.3871 310.7065 -87992.5879 -52346.1698 310.0704 -12432.7115 -243.2496 457845.5050 22.5726 19.6434 SMD 1685400 -21.9486 -6.55257 -11.1479 0 0 -22.7961 PRESSURE: 1685400 -11441.3 1.24999 198.167 1.24999 -11326.7 161.332 194.842 142.87 -12908.1 GPRESSURE: 1685400 806.28 208.838 135.081 85.796 648.616 520.094 365.272 222.362 -717.473 PRESSAVG: 1685400 693.002 62.4398 165.976 62.4398 349.425 30.4782 164.441 19.02 -995.749 GPRESSAVG: 1685400 688.712 50.2897 167.124 65.8918 357.505 35.3866 173.805 22.7318 -988.406 ENERGY: 1685400 6290.2504 12325.2479 5051.5741 237.5715 -113251.7477 1283.9063 1.8542 0.0000 35611.8562 -52449.4871 312.0089 -88061.3433 -52264.5179 310.5641 -11892.0158 245.8077 457155.0316 15.5591 19.2702 SMD 1685500 -22.303 -6.36746 -11.2936 0 0 -12.7407 PRESSURE: 1685500 -10833.5 169.987 -31.445 169.987 -10569.2 -118.209 -29.4713 -134.586 -12544.3 GPRESSURE: 1685500 1115.88 35.5121 -136.937 84.1124 1099.51 85.3944 -149.182 146.332 -445.507 PRESSAVG: 1685500 655.475 207.554 -10.7239 207.554 489.123 38.8596 -11.8114 18.275 -1110.14 GPRESSAVG: 1685500 653.583 200.578 -10.2105 200.321 488.799 34.0778 -4.12544 12.5446 -1112.13 ENERGY: 1685500 6328.7242 12280.3998 5060.9298 253.0165 -113221.6504 1305.4218 1.7970 0.0000 35513.7697 -52477.5916 311.1496 -87991.3612 -52285.6142 310.8986 -11315.6538 589.9605 456712.1603 11.4855 10.0838 SMD 1685600 -22.4197 -6.03574 -11.642 0 -0 11.3968 PRESSURE: 1685600 -11838.5 617.598 466.024 617.598 -11866.3 48.0681 463.038 32.8048 -13494.3 GPRESSURE: 1685600 490.107 396.31 166.559 359.411 176.26 3.86311 165.867 47.2347 -1428.5 PRESSAVG: 1685600 629.852 126.349 92.2781 126.349 400.157 71.7152 90.3107 56.7655 -1129.72 GPRESSAVG: 1685600 634.331 131.568 88.64 139.331 400.466 71.8505 93.0799 48.478 -1132.74 ENERGY: 1685600 6455.8239 12247.6473 5044.4733 261.5870 -112951.6251 1106.6487 2.6326 0.0000 35318.7292 -52514.0830 309.4407 -87832.8123 -52327.5534 310.5183 -12399.6909 -254.0453 457203.3206 -33.2359 -32.6489 SMD 1685700 -22.3788 -6.27332 -11.9604 0 -0 33.4463 PRESSURE: 1685700 -11807.5 610.404 44.8727 610.404 -11924.6 43.8898 63.3989 38.5474 -13322.9 GPRESSURE: 1685700 431.062 282.657 192.789 391.395 238.818 17.0986 81.8629 -94.5473 -1256.55 PRESSAVG: 1685700 636.925 272.659 78.6148 272.659 489.125 28.7845 86.1762 19.2554 -1142.27 GPRESSAVG: 1685700 641.734 284.872 81.5741 264.03 485.544 25.4724 86.1038 25.0336 -1142.78 ENERGY: 1685700 6489.5561 12331.3059 5019.0168 251.5478 -112864.4363 1014.5883 2.4547 0.0000 35134.9763 -52620.9904 307.8308 -87755.9667 -52441.2986 309.8087 -12351.6898 -195.5574 457563.9620 -5.4059 -5.1661 SMD 1685800 -21.9854 -6.12835 -11.779 0 -0 20.7726 PRESSURE: 1685800 -11949.5 162.722 226.521 162.722 -12328.5 171.825 220.156 172.784 -13921.7 GPRESSURE: 1685800 351.226 -105.646 343.177 18.2894 -25.3042 187.66 204.803 110.281 -1829.75 PRESSAVG: 1685800 704.846 104.841 136.823 104.841 454.958 112.905 141.362 111.132 -1063.57 GPRESSAVG: 1685800 701.438 102.196 134.354 104.213 451.553 119.848 141.68 114.772 -1065.82 ENERGY: 1685800 6434.4419 12229.0398 5028.9241 246.8237 -113021.2270 1135.6108 1.1179 0.0000 35198.1070 -52747.1619 308.3839 -87945.2689 -52564.2263 309.5408 -12733.2368 -501.2747 456468.4175 32.0771 29.0556 SMD 1685900 -21.951 -6.15152 -10.8507 0 0 -43.7922 PRESSURE: 1685900 -11334.1 435.428 186.964 435.428 -11260.4 7.35168 163.856 6.40983 -13160.6 GPRESSURE: 1685900 830.958 257.157 76.375 361.567 798.714 119.159 311.131 180.117 -979.414 PRESSAVG: 1685900 752.226 213.342 205.623 213.342 397.713 22.8353 190.79 22.2416 -1167.16 GPRESSAVG: 1685900 745.845 208.015 207.401 214.128 390.252 21.7822 179.53 17.6588 -1149.38 ENERGY: 1685900 6371.9611 12163.9681 4997.4201 248.0539 -113198.4855 1192.9638 1.6778 0.0000 35415.2522 -52807.1885 310.2864 -88222.4407 -52618.7005 309.8543 -11918.3569 216.7526 456611.3889 -5.7398 -4.4286 SMD 1686000 -22.0199 -6.46137 -11.0213 0 0 -32.0101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1686000 -10932.6 118.565 88.7781 118.565 -11485.4 18.6874 76.0221 13.5794 -12777.1 GPRESSURE: 1686000 855.931 37.785 -138.436 50.3692 659.854 112.713 -199.854 85.2175 -944.066 PRESSAVG: 1686000 688.968 67.1831 144.079 67.1831 276.957 143.587 130.023 140.706 -989.895 GPRESSAVG: 1686000 694.417 70.6253 139.579 70.0349 279.18 142.608 140.358 139.501 -1000.57 TIMING: 1686000 CPU: 39230.2, 0.0233588/step Wall: 39230.2, 0.0233588/step, 27.9916 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1686000 6385.5516 12211.5768 5016.7835 258.6435 -113146.7420 1155.4848 1.2505 0.0000 35277.8098 -52839.6415 309.0822 -88117.4513 -52656.6457 309.2184 -11731.7102 190.5728 456482.6131 -7.9899 -8.9921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1686000 WRITING COORDINATES TO DCD FILE AT STEP 1686000 WRITING COORDINATES TO RESTART FILE AT STEP 1686000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1686000 FINISHED WRITING RESTART VELOCITIES SMD 1686100 -21.9699 -6.6044 -11.2169 0 0 -18.4917 PRESSURE: 1686100 -11419.6 153.828 2.96957 153.828 -11586.3 426.484 -4.49957 411.419 -13024.8 GPRESSURE: 1686100 626.601 -36.1123 13.9533 -158.311 557.08 327.69 134.678 298.482 -933.772 PRESSAVG: 1686100 577.504 36.3993 117.33 36.3993 370.011 114.489 105.087 104.733 -1019.82 GPRESSAVG: 1686100 579.628 35.1108 120.842 34.7578 374.541 107.657 106.656 124.656 -1029.16 ENERGY: 1686100 6423.7946 12363.6664 5080.9068 242.3516 -113699.8374 1318.5511 1.9205 0.0000 35486.5162 -52782.1301 310.9108 -88268.6463 -52599.0369 310.3947 -12010.2335 83.3032 455688.7202 -24.1007 -24.9953 SMD 1686200 -21.8125 -6.56295 -11.0643 0 0 -29.1635 PRESSURE: 1686200 -11085.2 223.096 -3.32835 223.096 -11272.7 -117.965 3.87542 -133.229 -12796.1 GPRESSURE: 1686200 1021.72 225.901 -53.1513 118.016 953.393 -123.871 9.41211 -64.7617 -424.057 PRESSAVG: 1686200 723.697 74.0389 88.5371 74.0389 438.332 111.163 92.1133 95.2909 -1125.56 GPRESSAVG: 1686200 731.13 74.7984 102.97 67.2128 438.105 118.806 78.3155 79.697 -1126.09 ENERGY: 1686200 6437.1033 12277.3764 5045.8445 266.0606 -113418.3658 1339.6328 1.6817 0.0000 35203.8255 -52846.8410 308.4340 -88050.6664 -52666.6555 310.3308 -11717.9915 517.0176 456291.9317 12.1559 14.3828 SMD 1686300 -22.361 -6.83838 -11.2988 0 0 -12.9402 PRESSURE: 1686300 -11731.2 -32.5376 -13.3996 -32.5376 -11531.9 -72.9293 -15.2972 -92.6262 -13122.8 GPRESSURE: 1686300 575.606 -63.0961 92.3028 50.9558 745.633 -57.117 55.8426 104.373 -928.185 PRESSAVG: 1686300 592.42 29.1514 132.682 29.1514 394.726 -7.75412 134.657 -27.3927 -1033.15 GPRESSAVG: 1686300 591.665 37.481 121.785 38.4372 390.737 -10.515 143.609 -21.8526 -1025.82 ENERGY: 1686300 6420.9672 12253.2019 5017.4496 261.8076 -113531.9236 1376.0598 3.8685 0.0000 35328.5359 -52870.0330 309.5267 -88198.5689 -52687.3676 309.5287 -12128.6192 131.0180 456517.5648 -15.3330 -14.4731 SMD 1686400 -22.0358 -6.99181 -11.0919 0 0 -27.3844 PRESSURE: 1686400 -12110.1 18.4482 43.293 18.4482 -12079.1 162.54 31.2698 142.331 -13139.3 GPRESSURE: 1686400 350.72 -97.3322 -177.523 -3.62723 37.0512 -24.3557 -201.168 120.285 -1245.35 PRESSAVG: 1686400 753.884 126.014 122.336 126.014 308.05 58.4574 114.788 39.4907 -1020.6 GPRESSAVG: 1686400 748.23 116.322 124.475 132.175 309.822 57.3412 107.579 38.8324 -1021.14 ENERGY: 1686400 6469.7471 12340.6720 5096.9006 252.4719 -113349.8886 1091.0468 3.9245 0.0000 35231.2809 -52863.8448 308.6746 -88095.1257 -52676.3545 309.3497 -12442.8152 -285.8599 456906.8563 13.7795 12.3025 SMD 1686500 -22.2504 -6.61959 -10.5995 0 0 -61.6606 PRESSURE: 1686500 -11894.8 184.403 -55.4157 184.403 -11825.6 -27.2551 -71.3091 -35.7913 -13122.6 GPRESSURE: 1686500 501.92 188.352 -120.71 71.4919 122.254 25.7306 27.2918 63.4482 -1185.64 PRESSAVG: 1686500 681.092 88.0632 151.09 88.0632 292.342 12.052 136.101 -0.481788 -943.709 GPRESSAVG: 1686500 687.03 89.2633 149.263 78.8182 290.738 12.3942 137.43 8.43596 -946.373 ENERGY: 1686500 6496.9848 12305.1758 5009.1758 250.3940 -113029.3957 907.9580 2.2529 0.0000 35209.2340 -52848.2204 308.4814 -88057.4544 -52664.1832 310.0975 -12281.0366 -187.1546 456934.2430 9.9080 10.4651 SMD 1686600 -21.859 -6.70766 -10.5344 0 0 -66.2544 PRESSURE: 1686600 -10858.8 214.098 168.172 214.098 -11822.1 -91.7563 161.807 -98.1238 -13239.7 GPRESSURE: 1686600 1184.81 342.063 127.074 260.743 491.49 -159.729 219.363 -72.3499 -1059.73 PRESSAVG: 1686600 729.555 165.922 76.4117 165.922 315.222 -17.0094 63.3805 -24.7528 -1073.14 GPRESSAVG: 1686600 717.564 162.661 70.7673 160.17 320.155 -16.0761 84.2249 -28.1325 -1067.64 ENERGY: 1686600 6512.5551 12265.7133 5059.8110 253.2683 -113303.4976 1352.0912 0.9944 0.0000 35039.2806 -52819.7838 306.9924 -87859.0644 -52633.3334 310.0113 -11973.5220 205.5216 456240.9349 -9.4542 -9.9746 SMD 1686700 -22.1401 -6.70061 -11.2385 0 0 -17.4038 PRESSURE: 1686700 -11750 -32.8003 -13.2836 -32.8003 -12225.1 4.97873 -16.8646 -7.18274 -13068.8 GPRESSURE: 1686700 588.895 -117.321 -103.364 -109.558 407.887 -90.7988 -50.6094 53.6105 -922.091 PRESSAVG: 1686700 720.124 88.0335 83.8805 88.0335 315.962 18.3454 82.0073 11.0313 -978.926 GPRESSAVG: 1686700 730.688 84.6231 91.4875 90.9753 315.91 15.0948 72.0524 7.73056 -983.964 ENERGY: 1686700 6443.2965 12228.4975 5059.0148 247.5521 -113379.7722 1277.5167 0.9766 0.0000 35277.3822 -52845.5358 309.0785 -88122.9181 -52657.7234 309.7835 -12347.9934 24.8971 456169.8513 19.0534 20.8780 SMD 1686800 -22.2323 -6.54075 -11.3032 0 0 -12.9761 PRESSURE: 1686800 -11961 301.94 353.194 301.94 -11733.1 171.533 349.867 162.075 -12949.4 GPRESSURE: 1686800 427.303 48.8655 206.828 -58.3435 529.325 69.5688 176.855 113.703 -1162.75 PRESSAVG: 1686800 721.608 113.214 26.3089 113.214 337.441 60.3763 26.5883 47.9649 -1075.25 GPRESSAVG: 1686800 726.098 119.797 24.8391 112.195 322.299 64.8112 31.9284 48.1011 -1076.86 ENERGY: 1686800 6418.1691 12173.7701 5107.5327 248.4709 -113458.6514 1315.4722 0.6447 0.0000 35405.2214 -52789.3703 310.1985 -88194.5917 -52607.3207 309.4137 -12214.5136 -68.7087 456594.1240 -5.4003 -9.4892 SMD 1686900 -21.8598 -6.3107 -11.1334 0 0 -24.8468 PRESSURE: 1686900 -11570.8 264.442 -44.8047 264.442 -11838.6 209.897 -53.6514 209.814 -13446 GPRESSURE: 1686900 450.524 108.353 129.794 40.9544 101.5 212.302 -61.5582 68.8786 -1379.81 PRESSAVG: 1686900 741.806 50.0655 -19.4752 50.0655 484.472 28.2824 -27.5781 25.8995 -1197.2 GPRESSAVG: 1686900 730.719 43.6231 -16.6905 55.4938 486.953 29.6386 -40.8916 19.2895 -1191.04 ENERGY: 1686900 6403.8154 12372.0028 5074.2994 253.9876 -113337.4842 1031.4740 0.6528 0.0000 35505.1230 -52696.1293 311.0738 -88201.2523 -52504.7111 310.5444 -12285.1369 -275.9284 456709.8618 9.6911 8.8764 SMD 1687000 -22.4999 -6.25295 -11.0682 0 0 -29.4436 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1687000 -11824.3 -139.372 -493.93 -139.372 -11683.8 348.293 -490.585 347.537 -13876.7 GPRESSURE: 1687000 532.231 -87.5425 -102.978 -200.101 110.825 397.705 -212.089 190.021 -1616.06 PRESSAVG: 1687000 700.102 3.72814 34.6889 3.72814 459.249 8.92404 25.9512 7.88116 -1074.68 GPRESSAVG: 1687000 704.166 8.69799 27.1571 1.49662 468.641 6.60306 37.4487 9.71405 -1078.31 TIMING: 1687000 CPU: 39253.5, 0.0232593/step Wall: 39253.5, 0.0232593/step, 27.8659 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1687000 6579.0912 12254.9326 5087.8520 255.8639 -112891.5646 958.8489 1.2479 0.0000 35122.7590 -52630.9691 307.7238 -87753.7281 -52448.9339 310.8425 -12461.6265 -324.3350 457771.5938 28.2242 31.4999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1687000 WRITING COORDINATES TO DCD FILE AT STEP 1687000 WRITING COORDINATES TO RESTART FILE AT STEP 1687000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1687000 FINISHED WRITING RESTART VELOCITIES SMD 1687100 -21.6682 -6.92295 -11.7176 0 -0 15.6046 PRESSURE: 1687100 -11694.8 -33.2637 3.84581 -33.2637 -11643.3 37.0352 4.52895 34.9798 -13851 GPRESSURE: 1687100 789.315 -60.3264 69.9952 -5.57687 379.872 40.8918 72.3674 185.34 -1530.77 PRESSAVG: 1687100 776.88 61.5841 -0.0924527 61.5841 439.232 -2.47269 1.13209 -6.13034 -1202.79 GPRESSAVG: 1687100 771.206 59.4931 4.19919 66.7535 435.401 0.576385 -4.17242 2.03767 -1198.07 ENERGY: 1687100 6579.6404 12213.0823 5020.5450 265.6236 -113234.8644 1159.1908 1.5180 0.0000 35356.0563 -52639.2079 309.7678 -87995.2641 -52456.1298 310.2799 -12396.3661 -120.5279 456567.9418 4.4397 2.8451 SMD 1687200 -21.9032 -7.09689 -11.5677 0 -0 5.11955 PRESSURE: 1687200 -11512.5 -99.2642 -169.705 -99.2642 -11283.8 124.722 -181.878 124.515 -13185.3 GPRESSURE: 1687200 572.003 89.5686 71.5171 -27.6389 653.404 124.327 -104.956 74.1684 -980.218 PRESSAVG: 1687200 650.505 -32.2034 20.7715 -32.2034 495.665 191.148 10.9609 188.597 -1118.41 GPRESSAVG: 1687200 653.575 -27.754 21.633 -31.0963 491.535 187.801 5.88024 182.426 -1129.18 ENERGY: 1687200 6390.7963 12374.1969 4973.3534 245.1389 -112992.6747 1074.6075 1.5677 0.0000 35288.8464 -52644.1676 309.1789 -87933.0140 -52455.1864 310.1410 -11993.8561 81.7296 456164.2338 9.2539 5.3111 SMD 1687300 -21.751 -7.23058 -10.8646 0 0 -43.8017 PRESSURE: 1687300 -11670.8 -152.179 -331.172 -152.179 -11387.9 -123.059 -338.788 -129.642 -13508.6 GPRESSURE: 1687300 444.385 190.102 -96.8093 107.427 601.409 -44.3722 -41.4447 -114.451 -1415.56 PRESSAVG: 1687300 734.811 79.3756 94.1183 79.3756 562.988 -19.3877 83.8049 -23.1825 -1317.74 GPRESSAVG: 1687300 734.3 86.2374 93.8634 78.1811 569.863 -23.3525 94.4251 -20.1804 -1311.03 ENERGY: 1687300 6493.0973 12355.5773 4992.4973 255.3698 -113241.8758 1045.4693 1.8950 0.0000 35372.4888 -52725.4808 309.9117 -88097.9697 -52536.7787 309.7795 -12189.0907 -123.2557 456194.5830 -6.6474 -2.2881 SMD 1687400 -21.8662 -7.67231 -11.2733 0 0 -15.474 PRESSURE: 1687400 -11212.9 244.034 -26.3419 244.034 -11454.1 -286.316 -19.2579 -300.694 -13454.1 GPRESSURE: 1687400 657.509 157.376 65.6906 248.455 606.579 -195.838 53.6103 -191.746 -1225.12 PRESSAVG: 1687400 744.512 87.974 40.4304 87.974 534.915 -99.1653 38.4024 -106.965 -1191.51 GPRESSAVG: 1687400 745.794 82.8195 42.5352 81.367 540.806 -92.6886 32.5926 -106.999 -1195.97 ENERGY: 1687400 6440.2300 12265.6454 4964.4293 264.1947 -113307.2714 1326.7150 2.7457 0.0000 35280.2837 -52763.0275 309.1039 -88043.3112 -52572.3089 310.1940 -12040.3567 12.9891 456547.8054 29.3065 30.2106 SMD 1687500 -22.3378 -7.53049 -11.4424 0 0 -3.79377 PRESSURE: 1687500 -11040.2 245.197 306.325 245.197 -11658.8 -249.947 322.418 -266.538 -13447.5 GPRESSURE: 1687500 835.009 15.8726 326.691 50.6474 343.742 -375.307 332.182 -135.887 -1402.38 PRESSAVG: 1687500 766.856 106.221 124.625 106.221 478.782 -50.0828 136.144 -66.6799 -1183.16 GPRESSAVG: 1687500 765.244 105.538 119.755 103.925 472.466 -60.2458 134.532 -71.227 -1180.23 ENERGY: 1687500 6403.4201 12185.1171 5041.2534 250.3469 -113101.1432 1058.2902 3.6901 0.0000 35345.5927 -52813.4326 309.6761 -88159.0253 -52629.3903 309.6759 -12048.8470 -74.5425 456653.1188 20.8253 19.1601 SMD 1687600 -22.3677 -6.86615 -11.4798 0 0 -1.26266 PRESSURE: 1687600 -11725.2 -104.274 -170.653 -104.274 -11954.5 83.1591 -153.193 66.1628 -12745.6 GPRESSURE: 1687600 582.046 -72.4498 -84.696 -33.9946 601.071 243.825 -153.395 -41.0154 -913.714 PRESSAVG: 1687600 794.688 54.848 100.818 54.848 399.09 -29.3322 113.801 -49.2716 -1180.03 GPRESSAVG: 1687600 799.981 56.0583 104.791 58.2335 403.424 -22.9961 113.346 -40.3748 -1179.9 ENERGY: 1687600 6508.5129 12196.4735 5089.3571 249.4965 -113300.3552 1213.1599 4.1516 0.0000 35252.5778 -52786.6259 308.8612 -88039.2037 -52604.1822 309.9676 -12141.7610 89.8014 456113.6311 4.5834 7.8352 SMD 1687700 -21.884 -6.34944 -11.3609 0 0 -9.5952 PRESSURE: 1687700 -10940.2 145.875 11.5968 145.875 -12009 -120.71 16.6378 -139.309 -13100.8 GPRESSURE: 1687700 1148.31 95.1815 -10.5268 251.267 518.962 26.8291 18.4634 -112.804 -1148.11 PRESSAVG: 1687700 815.045 114.491 -2.20137 114.491 298.393 -97.1674 9.51784 -113.136 -1032.24 GPRESSAVG: 1687700 814.515 118.081 -2.5053 119.284 300.713 -93.369 9.47175 -116.14 -1032.11 ENERGY: 1687700 6414.4686 12184.7786 5044.6818 239.6243 -113268.8356 1268.1223 4.2554 0.0000 35315.1150 -52797.7896 309.4091 -88112.9045 -52614.4387 310.1001 -12016.6522 173.0520 455404.6445 27.0644 27.7043 SMD 1687800 -21.9636 -6.08232 -10.9105 0 0 -40.9612 PRESSURE: 1687800 -11300.4 66.4592 -34.8914 66.4592 -12092.8 336.858 -28.4218 314.946 -13303.2 GPRESSURE: 1687800 756.593 75.9429 64.0079 -53.7193 233.139 125.481 145.41 182.447 -1369.13 PRESSAVG: 1687800 857.9 52.2785 -7.71283 52.2785 248.458 46.7641 1.00603 28.2712 -1088.67 GPRESSAVG: 1687800 849.048 41.5367 -0.742853 54.0288 244.342 35.9655 3.60946 26.1852 -1081.51 ENERGY: 1687800 6437.9472 12310.7833 5018.8419 246.2300 -113466.4338 1397.1821 3.9409 0.0000 35251.2388 -52800.2696 308.8494 -88051.5084 -52611.9299 310.2490 -12232.1430 -126.4669 455692.1736 5.8947 3.9588 SMD 1687900 -21.8044 -6.95354 -10.6152 0 0 -61.5422 PRESSURE: 1687900 -12075.8 -92.7616 -101.813 -92.7616 -12341.3 -49.1336 -92.9802 -63.7945 -13036.3 GPRESSURE: 1687900 238.447 41.3436 79.8184 -67.6238 70.2767 -36.5724 39.5337 -68.9658 -918.614 PRESSAVG: 1687900 744.859 144.452 13.7404 144.452 350.148 115.767 20.2358 98.9316 -1090.5 GPRESSAVG: 1687900 746.699 146.601 5.12857 131.963 343.415 122.981 24.8557 93.6546 -1096.15 ENERGY: 1687900 6438.8566 12202.3897 5004.0814 237.4594 -113323.2221 1238.2734 4.1942 0.0000 35408.6759 -52789.2916 310.2288 -88197.9675 -52597.8415 310.2574 -12484.4636 -203.2966 456121.6394 1.5025 -2.0115 SMD 1688000 -21.5816 -6.78849 -10.7437 0 0 -52.6858 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1688000 -11645.3 -135.242 -624.605 -135.242 -11850.5 -274.853 -619.581 -284.09 -13185.9 GPRESSURE: 1688000 444.172 54.179 -429.055 -45.7583 275.773 -187.72 -224.563 40.0636 -820.062 PRESSAVG: 1688000 697.087 37.0235 5.33082 37.0235 273.67 133.403 14.3317 122.391 -993.969 GPRESSAVG: 1688000 696.81 40.478 10.1215 46.4629 278.727 134.582 12.4362 123.21 -993.452 TIMING: 1688000 CPU: 39276.8, 0.0232907/step Wall: 39276.8, 0.0232907/step, 27.897 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1688000 6471.1391 12348.5698 4967.6415 257.7083 -113342.8716 1294.1653 4.0112 0.0000 35206.0447 -52793.5918 308.4535 -87999.6364 -52606.5063 309.1807 -12227.1908 -33.3722 456295.9107 -7.7373 -5.9718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1688000 WRITING COORDINATES TO DCD FILE AT STEP 1688000 WRITING COORDINATES TO RESTART FILE AT STEP 1688000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1688000 FINISHED WRITING RESTART VELOCITIES SMD 1688100 -21.8565 -6.60255 -11.0011 0 0 -34.8706 PRESSURE: 1688100 -11240.9 127.333 -285.071 127.333 -11775.9 246.69 -279.865 239.637 -12856.4 GPRESSURE: 1688100 928.446 116.371 -223.204 276.304 356.915 259.281 -8.68524 311.088 -789.481 PRESSAVG: 1688100 727.602 6.55752 -12.1893 6.55752 212.743 96.0911 -8.39882 90.7342 -993.26 GPRESSAVG: 1688100 726.951 9.73306 -13.6435 4.30588 217.022 94.9023 -14.4419 103.923 -994.577 ENERGY: 1688100 6493.1094 12254.7512 5005.9221 239.4504 -113358.2949 1161.4716 2.3549 0.0000 35313.7797 -52887.4556 309.3974 -88201.2353 -52706.4064 309.6056 -11957.7308 165.2934 455999.5136 -17.6380 -16.8679 SMD 1688200 -21.9446 -7.18012 -10.724 0 0 -54.1957 PRESSURE: 1688200 -11634.5 322.037 -78.7346 322.037 -11442.6 300.711 -70.974 288.745 -12355.5 GPRESSURE: 1688200 889.026 218.01 -179.168 143.893 645.822 254.775 -158.635 95.1609 -198.369 PRESSAVG: 1688200 627.865 39.9345 -17.9857 39.9345 336.824 287.811 -11.3359 276.447 -950.078 GPRESSAVG: 1688200 637.931 36.2585 -22.1226 40.775 327.658 279.751 -12.817 270.863 -950.239 ENERGY: 1688200 6498.8573 12153.2418 4960.5504 248.2036 -113358.5512 1323.2652 1.6401 0.0000 35279.2356 -52893.5572 309.0947 -88172.7928 -52714.5081 309.3985 -11810.8761 445.4931 455207.3146 4.8704 5.1166 LDB: ============= START OF LOAD BALANCING ============== 39325.9 LDB: ============== END OF LOAD BALANCING =============== 39325.9 SMD 1688300 -21.9112 -6.82732 -10.529 0 0 -67.809 PRESSURE: 1688300 -11682.1 -28.8485 84.7726 -28.8485 -11924.8 158.293 96.3382 147.858 -13302.1 GPRESSURE: 1688300 803.352 50.2513 81.4937 91.8264 599.759 28.2542 48.8719 -84.4265 -1116.02 PRESSAVG: 1688300 633.041 72.6839 6.08662 72.6839 344.513 94.6906 14.1197 81.498 -1022.22 GPRESSAVG: 1688300 632.477 57.754 7.69959 79.4283 351.224 93.3836 15.5163 76.5679 -1021.69 ENERGY: 1688300 6422.4698 12193.8017 5028.6993 238.0684 -113512.6982 1304.3113 1.3074 0.0000 35518.7474 -52805.2928 311.1932 -88324.0402 -52619.7980 310.1494 -12303.0077 95.6973 456348.5679 -14.8896 -12.6618 LDB: ============= START OF LOAD BALANCING ============== 39328.2 LDB: TIME 39328.2 LOAD: AVG 1.54429 MAX 1.59439 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26054 LDB: TIME 39328.2 LOAD: AVG 1.54429 MAX 1.59439 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26054 LDB: ============== END OF LOAD BALANCING =============== 39328.2 SMD 1688400 -22.0793 -6.30008 -10.949 0 0 -38.6974 PRESSURE: 1688400 -11176.3 155.311 -297.487 155.311 -11738.5 -75.045 -288.139 -84.0734 -12734.3 GPRESSURE: 1688400 1031.71 21.1798 -79.1398 146.489 491.852 111.075 -165.222 -80.146 -920.093 PRESSAVG: 1688400 761.158 1.55103 -131.431 1.55103 330.148 115.968 -121.681 109.486 -1048.1 GPRESSAVG: 1688400 748.632 13.557 -130.426 -2.12635 324.736 127.726 -123.588 111.236 -1055.4 ENERGY: 1688400 6403.9182 12241.3468 5049.5932 230.2807 -113337.4721 1296.1420 1.2584 0.0000 35359.8030 -52755.1297 309.8006 -88114.9327 -52565.3340 310.3114 -11883.0368 201.1555 456339.7595 14.4032 5.9889 SMD 1688500 -22.1545 -6.90837 -11.2661 0 0 -16.7351 PRESSURE: 1688500 -11068.4 91.3075 -139.354 91.3075 -12493.3 -4.93886 -129.776 -17.0038 -13084 GPRESSURE: 1688500 1029.6 123.9 -6.87389 288.498 -96.4318 -126.484 28.1055 -105.66 -1286.91 PRESSAVG: 1688500 874.975 125.809 -152.294 125.809 210.033 72.9053 -140.619 61.7854 -1128.48 GPRESSAVG: 1688500 875.281 133.71 -144.726 124.085 214.441 77.5904 -125.934 64.0781 -1128.66 ENERGY: 1688500 6536.9619 12156.3502 5063.9711 280.6241 -113107.3568 1034.7636 0.6426 0.0000 35309.7157 -52724.3276 309.3618 -88034.0434 -52539.0312 309.9911 -12215.2272 -117.9150 456626.0008 -14.4896 -12.9809 SMD 1688600 -22.2007 -6.65694 -11.2168 0 0 -20.23 PRESSURE: 1688600 -11797.1 382.846 -344.829 382.846 -12129.2 9.98497 -332.824 6.461 -12733.5 GPRESSURE: 1688600 257.371 108.76 -158.457 149.629 259.387 -43.5866 -35.4112 -78.8707 -1075.05 PRESSAVG: 1688600 848.052 48.6981 35.9734 48.6981 295.264 155.429 43.0552 146.097 -1114.56 GPRESSAVG: 1688600 849.25 40.4124 41.7265 44.8205 299.224 139.719 27.1637 138.796 -1111.37 ENERGY: 1688600 6452.2502 12309.2951 5045.2797 275.6308 -113290.3051 1179.2196 0.4699 0.0000 35240.1989 -52787.9609 308.7527 -88028.1598 -52603.6642 309.4440 -12219.9392 -186.0983 457344.7981 9.5868 12.3680 SMD 1688700 -21.9916 -6.48971 -10.8466 0 0 -46.023 PRESSURE: 1688700 -11823 142.414 29.6086 142.414 -12406.4 174.91 40.0574 180.226 -12867.4 GPRESSURE: 1688700 560.179 140.311 -52.3337 61.3339 107.6 232.233 100.611 82.6263 -958.525 PRESSAVG: 1688700 705.829 76.8518 13.95 76.8518 349.757 137.109 28.3409 138.876 -1108.76 GPRESSAVG: 1688700 706.131 78.4598 -6.15276 82.1318 351.314 143.073 33.6647 138.183 -1114.25 ENERGY: 1688700 6484.1213 12205.6272 5023.7625 236.4271 -113097.9996 1067.9271 0.8132 0.0000 35421.4011 -52657.9200 310.3403 -88079.3211 -52471.9343 309.6377 -12365.6328 -96.9153 455920.9139 -17.7246 -18.9359 SMD 1688800 -21.6345 -6.79017 -10.9343 0 0 -40 PRESSURE: 1688800 -11362.4 -70.1258 -117.169 -70.1258 -12046.5 173.299 -112.599 163.729 -13031.1 GPRESSURE: 1688800 767.012 -45.4117 -150.861 -58.2778 138.38 149.578 -224.708 165.774 -1063.16 PRESSAVG: 1688800 676.265 45.551 -27.1542 45.551 396.534 39.3511 -17.9975 37.5503 -1006.42 GPRESSAVG: 1688800 679.607 59.9533 -26.3109 47.8289 387.333 43.0871 -23.5999 38.0443 -995.887 ENERGY: 1688800 6382.2468 12323.3451 4933.6946 238.8091 -112902.2950 1048.9894 2.0677 0.0000 35282.4879 -52690.6544 309.1232 -87973.1423 -52497.8513 309.8786 -12146.6842 -52.5893 455815.7193 22.1273 23.6842 SMD 1688900 -21.7169 -6.78522 -10.9926 0 0 -36.0168 PRESSURE: 1688900 -11292.5 156.865 155.59 156.865 -12195.7 267.017 153.08 246.862 -13155.5 GPRESSURE: 1688900 818.566 -61.8975 163.786 211.384 205.518 48.0605 62.3072 79.8774 -1140.65 PRESSAVG: 1688900 741.401 -1.30921 35.6164 -1.30921 300.474 1.77403 33.4385 -13.9335 -946.488 GPRESSAVG: 1688900 738.396 -8.99446 40.1479 -6.60319 301.766 -10.5145 39.3309 -10.8616 -951.591 ENERGY: 1688900 6382.1952 12238.6283 5038.9890 238.3361 -113031.1913 1075.0223 2.6316 0.0000 35354.1796 -52701.2093 309.7513 -88055.3888 -52511.1768 309.6347 -12214.5489 -38.8542 455895.5000 31.7956 29.5238 SMD 1689000 -21.8923 -6.7049 -11.2176 0 0 -20.4563 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1689000 -11227 -15.9353 105.024 -15.9353 -12031.1 155.768 97.2421 143.352 -12350.7 GPRESSURE: 1689000 989.113 46.8413 96.2973 -88.1312 431.667 90.2894 157.554 80.2529 -482.138 PRESSAVG: 1689000 703.436 50.9725 -30.463 50.9725 192.125 35.9651 -33.7891 18.4572 -1014.37 GPRESSAVG: 1689000 702.325 44.4267 -30.1614 51.2483 196.32 46.0734 -44.8322 13.3952 -1016.69 TIMING: 1689000 CPU: 39300.2, 0.023369/step Wall: 39300.2, 0.023369/step, 27.9843 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1689000 6407.5040 12270.7414 5004.9771 233.4622 -113303.6895 1169.3037 1.9135 0.0000 35527.7577 -52688.0298 311.2721 -88215.7875 -52498.8411 310.1169 -11869.5755 312.8804 455078.7868 -39.6044 -39.3468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1689000 WRITING COORDINATES TO DCD FILE AT STEP 1689000 WRITING COORDINATES TO RESTART FILE AT STEP 1689000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1689000 FINISHED WRITING RESTART VELOCITIES SMD 1689100 -21.7809 -6.3572 -11.004 0 0 -35.3673 PRESSURE: 1689100 -11421.6 56.8347 -50.6867 56.8347 -12434.7 105.9 -61.5487 90.0664 -13078.2 GPRESSURE: 1689100 753.217 186.075 91.6195 25.4841 -110.595 -14.3806 -9.06649 -63.4422 -1156.74 PRESSAVG: 1689100 710.537 81.8063 63.9768 81.8063 289.223 -51.0199 57.5901 -64.1482 -1042.95 GPRESSAVG: 1689100 714.952 83.6147 67.9994 77.3941 291.696 -39.8787 57.3797 -55.7617 -1040.18 ENERGY: 1689100 6395.6613 12208.6724 5024.6949 251.9618 -113200.7358 1117.7177 2.6537 0.0000 35474.3525 -52725.0215 310.8042 -88199.3740 -52540.6492 311.0462 -12311.5317 -171.3739 455170.0126 -14.3982 -11.1761 SMD 1689200 -21.8956 -6.35584 -11.0313 0 0 -33.5353 PRESSURE: 1689200 -10960.7 221.343 168.749 221.343 -11666 -60.3689 149.928 -75.9146 -13151.4 GPRESSURE: 1689200 1138.51 -55.8753 221.824 144.622 459.431 -107.527 54.2816 43.3479 -1234.24 PRESSAVG: 1689200 818.369 79.2844 221.795 79.2844 319.876 35.9444 208.258 18.7862 -1088.29 GPRESSAVG: 1689200 820.371 78.2834 216.949 89.2024 311.473 20.802 218.756 19.8788 -1077.92 ENERGY: 1689200 6366.8113 12251.0927 5099.2305 238.5394 -113142.7510 1062.8859 2.3609 0.0000 35387.3060 -52734.5242 310.0416 -88121.8303 -52547.7874 309.9138 -11926.0224 121.2336 455069.0165 16.6508 17.9736 SMD 1689300 -22.4004 -6.57935 -10.4345 0 0 -75.0691 PRESSURE: 1689300 -11863.4 181.01 237.427 181.01 -12230.9 220.01 221.38 207.612 -13645.7 GPRESSURE: 1689300 460.992 -67.9814 203.325 86.7826 374.441 323.938 250.045 289.465 -1530.4 PRESSAVG: 1689300 738.955 32.3202 139.599 32.3202 266.876 88.8721 119.288 75.5797 -1037.13 GPRESSAVG: 1689300 746.083 27.2147 142.487 31.4317 276.177 91.6926 117.082 63.4253 -1046.99 ENERGY: 1689300 6462.9659 12165.5608 4996.9110 240.4209 -113248.3600 1047.5355 1.9839 0.0000 35576.2318 -52756.7503 311.6968 -88332.9821 -52565.4308 310.6232 -12579.9953 -231.6558 455105.7826 -10.4315 -8.2446 SMD 1689400 -21.9476 -7.08575 -10.0134 0 0 -104.397 PRESSURE: 1689400 -11711.8 32.0525 165.841 32.0525 -12533.8 3.44226 160.299 -7.38744 -13997.5 GPRESSURE: 1689400 799.978 -15.462 109.133 -17.0074 24.3523 -19.4305 124.477 86.3832 -1566.69 PRESSAVG: 1689400 732.441 -76.8175 51.7315 -76.8175 285.177 93.5759 38.1007 80.531 -1044.59 GPRESSAVG: 1689400 723.404 -72.0274 50.7504 -79.6663 284.376 88.9342 47.5469 89.7514 -1043.77 ENERGY: 1689400 6475.7401 12353.5236 4993.1001 254.4511 -113094.9146 987.4328 0.8313 0.0000 35271.4896 -52758.3460 309.0269 -88029.8356 -52568.1627 309.6995 -12747.6858 -247.4533 455988.8814 -8.9893 -11.9971 SMD 1689500 -21.9196 -7.03855 -10.7084 0 0 -56.1778 PRESSURE: 1689500 -11162.4 -278.561 -156.142 -278.561 -11974.7 -199.896 -161.321 -211.32 -13110.4 GPRESSURE: 1689500 1023.9 -205.131 -13.9686 -119.292 329.381 -99.6568 -244.109 -175.629 -1111.5 PRESSAVG: 1689500 778.211 -61.3072 -91.3562 -61.3072 260.211 41.9648 -93.7943 34.5626 -1063.13 GPRESSAVG: 1689500 770.806 -54.1348 -87.6557 -71.9361 251.436 48.0967 -101.439 44.1861 -1061.23 ENERGY: 1689500 6367.4962 12391.3301 5009.8694 250.3590 -112900.8652 978.9003 1.7668 0.0000 35151.3778 -52749.7656 307.9745 -87901.1434 -52563.5053 309.4930 -12082.5066 80.5957 455511.8528 -8.2358 -12.9967 SMD 1689600 -22.2787 -6.64756 -10.9632 0 0 -38.5454 PRESSURE: 1689600 -11703.6 -486.922 59.5238 -486.922 -11405.8 -28.434 56.2986 -47.3377 -13259.8 GPRESSURE: 1689600 779.371 -345.972 -13.3516 -205.727 858.325 42.5239 87.2357 -21.1132 -968.429 PRESSAVG: 1689600 736.618 -67.6452 105.668 -67.6452 383.284 21.5312 104.626 7.37493 -1059.16 GPRESSAVG: 1689600 740.311 -71.4377 107.98 -53.6351 386.038 27.9595 106.745 -11.3133 -1063.87 ENERGY: 1689600 6421.6491 12220.8400 5004.1941 244.2733 -113428.0604 1295.0266 1.5257 0.0000 35508.8097 -52731.7419 311.1061 -88240.5516 -52539.7918 310.8331 -12123.0848 223.0892 455586.8876 20.2483 20.8273 SMD 1689700 -22.596 -6.77826 -10.9 0 0 -43.0069 PRESSURE: 1689700 -11555.2 -172.981 -48.3731 -172.981 -11293.6 -325.949 -40.9471 -348.508 -12983.2 GPRESSURE: 1689700 901.779 -66.1938 -94.5751 24.6851 808.95 -72.0948 -125.182 -219.624 -1052.76 PRESSAVG: 1689700 623.09 -75.8646 76.8156 -75.8646 360.81 -86.298 77.8551 -107.563 -1048.46 GPRESSAVG: 1689700 633.71 -84.2469 72.9894 -82.3693 354.133 -96.8415 71.9883 -103.324 -1055.09 ENERGY: 1689700 6343.9035 12352.4882 5038.7056 232.8880 -113350.0130 1279.3259 2.9064 0.0000 35368.0197 -52731.7757 309.8726 -88099.7954 -52544.2146 310.6108 -11943.9925 219.3213 456173.2475 -21.5215 -22.4157 SMD 1689800 -22.221 -6.93815 -10.8547 0 0 -46.2229 PRESSURE: 1689800 -11962.8 -60.5249 107.023 -60.5249 -11803.9 -393.389 98.4713 -413.691 -13509.7 GPRESSURE: 1689800 272.165 99.7016 14.9012 -53.1522 205.91 -394.624 90.3282 -549.203 -1638.03 PRESSAVG: 1689800 677.681 -18.8791 4.21872 -18.8791 452.091 -29.8256 4.4535 -53.5776 -1101.52 GPRESSAVG: 1689800 667.847 -11.7297 0.719585 -30.4415 452.019 -28.7879 -0.381384 -52.8215 -1091.08 ENERGY: 1689800 6424.5985 12293.6608 5017.6038 245.5451 -113390.8513 1313.9367 3.6860 0.0000 35376.8633 -52714.9571 309.9501 -88091.8204 -52528.2678 310.5790 -12425.4418 -386.6505 456779.6339 9.4187 9.5966 SMD 1689900 -22.1314 -6.7596 -10.625 0 0 -62.2536 PRESSURE: 1689900 -11414.8 229.803 -23.8545 229.803 -11475.5 -28.103 -29.1026 -45.0141 -12793.8 GPRESSURE: 1689900 871.466 337.944 116.228 240.344 640.491 17.9691 -90.0633 -109.161 -927.573 PRESSAVG: 1689900 651.908 46.4171 49.6834 46.4171 418.338 24.7027 45.3537 7.12088 -1070.51 GPRESSAVG: 1689900 657.992 50.6389 51.0089 55.688 421.406 17.7551 57.0461 8.63262 -1069.97 ENERGY: 1689900 6421.4314 12276.2292 5063.9486 271.1360 -113549.7776 1560.2477 2.6121 0.0000 35250.6717 -52703.5010 308.8445 -87954.1727 -52519.5791 310.7706 -11894.6952 194.7947 457152.0257 -0.0878 3.1428 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1690000 -21.8721 -6.383 -10.8591 0 0 -46.056 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1690000 -12027.7 114.239 299.702 114.239 -11723.8 -21.1724 296.897 -40.1259 -13345.7 GPRESSURE: 1690000 604.251 143.105 228.01 178.653 492.384 -54.0622 154.191 49.0893 -1058.93 PRESSAVG: 1690000 638.363 74.7535 -32.0809 74.7535 367.162 -34.8302 -35.4731 -50.2672 -1085.69 GPRESSAVG: 1690000 647.519 74.4483 -30.8703 74.209 374.35 -28.4057 -40.5628 -50.5668 -1090.56 TIMING: 1690000 CPU: 39323.5, 0.0233212/step Wall: 39323.5, 0.0233212/step, 27.9207 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690000 6462.4991 12139.4385 5073.0010 249.4853 -113526.8916 1497.1379 2.1314 0.0000 35440.5785 -52662.6198 310.5083 -88103.1983 -52473.6939 311.0305 -12365.7248 12.5673 457251.3696 -26.7207 -22.8981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1690000 WRITING COORDINATES TO DCD FILE AT STEP 1690000 WRITING COORDINATES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART VELOCITIES SMD 1690100 -22.1845 -6.91798 -10.8072 0 0 -49.7347 PRESSURE: 1690100 -11789.3 -34.0821 230.452 -34.0821 -11764.9 -219.969 227.6 -235.757 -12887.5 GPRESSURE: 1690100 503.958 108.018 175.75 111.427 382.062 -294.403 42.3075 -285.322 -911.816 PRESSAVG: 1690100 725.735 50.8382 -8.78182 50.8382 259.204 42.9243 -14.594 25.6199 -929.738 GPRESSAVG: 1690100 715.392 50.6237 -15.5976 49.4582 253.637 26.4879 -10.1095 26.0732 -930.672 ENERGY: 1690100 6459.2852 12329.8468 5034.4720 256.8387 -113295.7772 1327.1359 2.3566 0.0000 35151.2254 -52734.6167 307.9732 -87885.8421 -52544.6273 310.1734 -12147.2297 -8.5985 457125.9247 18.4007 12.7857 SMD 1690200 -21.8076 -7.08382 -11.02 0 0 -35.0147 PRESSURE: 1690200 -11795.7 -120.786 -31.3471 -120.786 -11614.4 -254.559 -34.133 -270.41 -13066.1 GPRESSURE: 1690200 765.854 -45.7743 -45.3978 -22.6218 561.102 -171.954 77.16 -176.278 -850.075 PRESSAVG: 1690200 720.098 50.5782 28.329 50.5782 439.08 -50.9337 26.9935 -69.8144 -1144.34 GPRESSAVG: 1690200 714.192 52.3268 33.0235 44.5912 433.014 -24.817 14.4589 -61.6329 -1141.84 ENERGY: 1690200 6418.3985 12220.8415 5122.3781 254.2134 -113322.2182 1251.2248 2.8930 0.0000 35419.6505 -52632.6183 310.3249 -88052.2688 -52445.6452 310.2817 -12158.7393 158.9604 456671.9907 4.9443 1.7877 SMD 1690300 -21.1257 -7.26661 -10.9701 0 0 -38.5518 PRESSURE: 1690300 -11306.6 181.967 143.87 181.967 -10986 -89.1469 132.2 -114.73 -12551.7 GPRESSURE: 1690300 1067.72 87.2984 94.2068 76.6671 741.733 -53.6096 165.215 -119.697 -733.854 PRESSAVG: 1690300 655.449 64.4104 103.892 64.4104 457.416 -45.9851 95.4631 -66.7875 -1064.21 GPRESSAVG: 1690300 662.604 61.2309 118.85 68.6646 455.1 -60.0034 93.0915 -77.0478 -1070.31 ENERGY: 1690300 6455.3448 12322.7604 5053.0176 242.2063 -113231.8434 1343.2504 4.1857 0.0000 35255.8828 -52555.1955 308.8901 -87811.0783 -52375.0191 309.9239 -11614.7488 358.5326 457088.4007 16.2196 15.7967 SMD 1690400 -21.4902 -7.31097 -11.0763 0 0 -31.2455 PRESSURE: 1690400 -11630.5 60.3152 -114.936 60.3152 -11612.3 148.707 -125.002 118.889 -12900.9 GPRESSURE: 1690400 491.624 121.573 -229.336 227.61 258.893 179.139 -238.884 -3.80094 -823.28 PRESSAVG: 1690400 743.661 59.6589 75.9891 59.6589 355.915 -73.5042 66.5298 -99.1111 -1138.82 GPRESSAVG: 1690400 740.612 50.4317 71.1375 71.0653 358.231 -70.7519 80.1144 -94.6567 -1128.44 ENERGY: 1690400 6446.8017 12248.2274 5047.6335 236.3521 -113250.3546 1406.8075 4.8534 0.0000 35305.7010 -52553.9780 309.3266 -87859.6790 -52368.4384 310.5650 -12047.8852 -24.2546 457503.6530 -13.0822 -9.8666 SMD 1690500 -22.0136 -7.2145 -10.6614 0 0 -60.143 PRESSURE: 1690500 -11622.7 -336.535 295.618 -336.535 -11362.6 38.1357 289.82 3.51555 -12642.8 GPRESSURE: 1690500 476.098 -231.759 -12.0458 -158.441 539.549 12.9526 193.511 -16.2038 -635.701 PRESSAVG: 1690500 630.654 50.3596 94.876 50.3596 345.22 -41.362 87.445 -72.1672 -902.15 GPRESSAVG: 1690500 621.359 53.2405 88.5545 42.9112 353.259 -37.0991 82.6592 -74.7065 -901.014 ENERGY: 1690500 6496.4712 12309.0886 5066.0926 264.3610 -113278.2157 1354.7517 4.4729 0.0000 35127.5397 -52655.4379 307.7657 -87782.9776 -52479.7925 310.1118 -11876.0395 126.6487 457215.3563 24.5745 24.5345 SMD 1690600 -21.8489 -7.20598 -10.3131 0 0 -84.411 PRESSURE: 1690600 -11841.8 -35.8141 -4.64317 -35.8141 -11451.1 169.817 -7.89928 135.165 -13134.4 GPRESSURE: 1690600 256.536 42.8008 115.927 24.0884 608.08 -74.4377 -30.8461 -160.338 -890.145 PRESSAVG: 1690600 645.229 -7.58394 71.5984 -7.58394 421.813 -58.5599 65.6835 -93.2121 -1101.55 GPRESSAVG: 1690600 649.364 -11.4621 74.715 -3.70243 430.851 -61.9129 56.251 -84.7286 -1104.75 ENERGY: 1690600 6406.8988 12237.1724 5057.9658 247.8373 -113228.8926 1320.8588 4.0235 0.0000 35400.4074 -52553.7285 310.1564 -87954.1359 -52366.4649 310.8574 -12142.4433 -8.5095 456929.2396 -11.5029 -8.1779 SMD 1690700 -21.9139 -6.55015 -10.5464 0 0 -68.2677 PRESSURE: 1690700 -11049 17.6042 136.63 17.6042 -12184.1 134.176 130.662 101.048 -13711.8 GPRESSURE: 1690700 891.805 116.311 50.0413 71.6721 269.75 -73.2212 112.094 -26.7505 -1312.5 PRESSAVG: 1690700 645.309 94.9489 144.988 94.9489 404.957 6.38362 142.923 -26.6127 -1129.28 GPRESSAVG: 1690700 655.149 100.52 141.557 91.9852 392.76 3.41591 138.603 -31.56 -1117.99 ENERGY: 1690700 6490.1887 12340.7167 5053.7021 238.8177 -113418.5257 1239.2643 4.2304 0.0000 35499.6674 -52551.9384 311.0260 -88051.6059 -52368.3916 311.2439 -12314.9649 -50.3141 456737.5112 -26.3384 -23.3608 SMD 1690800 -22.3988 -6.9359 -10.7376 0 0 -55.0525 PRESSURE: 1690800 -11493.2 -44.9239 408.818 -44.9239 -11469.4 -459.003 417.295 -490.787 -13153.1 GPRESSURE: 1690800 787.257 -56.3126 246.495 142.048 865.219 -314.858 212.889 -390.11 -863.39 PRESSAVG: 1690800 726.57 104.663 128.784 104.663 447.156 -122.957 129.607 -158.466 -1099.36 GPRESSAVG: 1690800 728.653 98.6675 126.511 100.574 451.418 -120.965 139.244 -156.086 -1111.84 ENERGY: 1690800 6440.3213 12278.9188 5040.6693 235.4734 -113493.0589 1474.5578 3.7261 0.0000 35352.1112 -52667.2809 309.7332 -88019.3921 -52475.3857 311.4240 -12038.5506 263.0288 456727.1792 24.7884 22.7455 SMD 1690900 -21.8601 -6.51473 -11.0041 0 0 -36.6103 PRESSURE: 1690900 -11653.7 -79.4493 -341.932 -79.4493 -11764.1 -151.888 -327.465 -183.3 -13802.7 GPRESSURE: 1690900 914.558 -157.034 -384.455 -118.72 492.282 -38.0611 -307.184 7.57183 -1313.17 PRESSAVG: 1690900 725.412 -12.5302 33.8808 -12.5302 396.695 -219.875 45.2512 -250.459 -1153.83 GPRESSAVG: 1690900 724.598 0.378307 33.5393 -9.06826 388.122 -211.698 41.7673 -260.518 -1152.4 ENERGY: 1690900 6428.1506 12340.1590 5063.9066 265.6709 -113250.4249 1207.8834 4.7201 0.0000 35274.3779 -52665.5564 309.0522 -87939.9343 -52476.1977 309.9112 -12406.8284 31.2235 456865.5848 -10.5741 -13.2259 SMD 1691000 -22.1469 -6.86983 -10.8066 0 0 -50.3998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1691000 -12002.7 -140.034 -58.7925 -140.034 -12003.9 -245.998 -50.6635 -269.47 -12992.7 GPRESSURE: 1691000 626.622 -9.88137 111.413 -103.071 331.46 -90.3203 41.5065 -49.6743 -834.949 PRESSAVG: 1691000 645.896 -21.8684 4.18119 -21.8684 429.935 -93.4656 14.7157 -124.035 -1131.76 GPRESSAVG: 1691000 638.904 -24.2729 0.552536 -27.0539 434.003 -98.024 23.8575 -120.01 -1127.63 TIMING: 1691000 CPU: 39346.8, 0.023304/step Wall: 39346.8, 0.023304/step, 27.8936 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1691000 6572.2938 12204.6147 5043.3873 243.6908 -113580.1287 1570.8856 2.4274 0.0000 35310.0397 -52632.7894 309.3646 -87942.8291 -52454.5918 310.1111 -12333.0981 41.0445 456447.4831 -18.6437 -18.2416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1691000 WRITING COORDINATES TO DCD FILE AT STEP 1691000 WRITING COORDINATES TO RESTART FILE AT STEP 1691000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1691000 FINISHED WRITING RESTART VELOCITIES SMD 1691100 -21.8509 -6.83022 -10.9509 0 0 -40.4454 PRESSURE: 1691100 -11508.3 133.347 -203.738 133.347 -11644.4 -128.513 -199.188 -138.603 -12879.5 GPRESSURE: 1691100 889.796 51.0699 -163.608 149.648 375.957 117.712 -211.377 62.3285 -1165.5 PRESSAVG: 1691100 684.813 -41.2851 -69.6145 -41.2851 372.628 -140.612 -63.4623 -154.635 -1054.75 GPRESSAVG: 1691100 685.979 -44.6901 -68.2986 -32.9315 367.437 -146.579 -65.7917 -148.607 -1055.35 ENERGY: 1691100 6469.6776 12324.1138 5070.3661 250.7817 -113537.1165 1421.7729 1.3942 0.0000 35296.3085 -52702.7017 309.2443 -87999.0102 -52511.6097 310.2353 -12010.7482 33.4183 457196.1029 0.8971 -0.6431 SMD 1691200 -21.8904 -7.08834 -10.8256 0 0 -49.2175 PRESSURE: 1691200 -11588.5 -345.195 29.4589 -345.195 -10801.2 -143.001 22.0476 -149.103 -12890.3 GPRESSURE: 1691200 569.421 28.9364 50.5604 -145.619 830.247 25.8863 66.4368 114.028 -892.042 PRESSAVG: 1691200 722.54 -38.1871 -11.5364 -38.1871 477.908 2.53991 -12.819 -5.84645 -1104.41 GPRESSAVG: 1691200 717.004 -39.0035 -5.38333 -37.5253 485.182 6.87941 -11.2825 -1.59796 -1111.27 ENERGY: 1691200 6380.7676 12177.7270 5120.5378 254.1531 -113301.9368 1430.8917 0.8408 0.0000 35270.9826 -52666.0363 309.0224 -87937.0189 -52482.0978 310.3208 -11759.9814 169.2085 457325.5193 32.0118 30.3039 SMD 1691300 -22.2204 -6.91157 -10.4902 0 0 -72.5943 PRESSURE: 1691300 -11320.7 -229.083 293.87 -229.083 -11385.3 -304.565 296.053 -312.078 -13093.2 GPRESSURE: 1691300 649.497 15.6116 246.243 26.1616 403.433 -108.438 172.021 -114.759 -1023.94 PRESSAVG: 1691300 561.843 -46.9901 59.3439 -46.9901 482.472 -49.4352 56.3602 -57.3486 -1135.69 GPRESSAVG: 1691300 563.122 -38.0998 58.2406 -41.2107 483.521 -42.8963 56.9659 -67.7146 -1121.9 ENERGY: 1691300 6332.4924 12251.2379 5061.5815 242.4820 -113262.9199 1307.2224 0.6391 0.0000 35400.4860 -52666.7784 310.1570 -88067.2645 -52466.9811 309.7066 -11933.0713 9.6619 457651.1578 -30.4565 -25.0869 SMD 1691400 -21.9912 -6.89518 -10.6165 0 0 -63.8872 PRESSURE: 1691400 -12050.9 339.503 -45.5746 339.503 -11919 378.037 -41.0681 367.724 -13303.3 GPRESSURE: 1691400 8.68535 324.124 1.6557 337.299 145.553 185.611 -162.908 216.759 -1333.48 PRESSAVG: 1691400 590.659 -3.77837 -66.384 -3.77837 397.874 -13.0961 -63.4786 -21.5603 -1018.24 GPRESSAVG: 1691400 597.659 -11.3547 -60.7555 -20.6601 402.872 -16.355 -69.5803 -20.2129 -1026.87 ENERGY: 1691400 6427.9756 12284.9153 5066.8844 268.6092 -113297.9779 1082.5890 1.4189 0.0000 35425.4956 -52740.0897 310.3762 -88165.5854 -52556.3314 309.5600 -12424.4030 -393.0823 458063.9538 -9.9018 -8.7792 SMD 1691500 -22.2956 -6.65459 -11.2038 0 0 -23.15 PRESSURE: 1691500 -11174.8 -64.5548 5.88862 -64.5548 -11212.2 128.863 -1.06229 117.269 -12655.5 GPRESSURE: 1691500 1035.12 -51.3431 22.7612 103.299 1175.4 153.514 -90.7938 -108.01 -452.658 PRESSAVG: 1691500 684.17 64.7009 -70.3889 64.7009 310.458 19.1852 -69.3784 8.4919 -1022.16 GPRESSAVG: 1691500 678.998 64.552 -72.3181 80.1927 315.404 8.11173 -75.066 10.1652 -1020.59 ENERGY: 1691500 6343.5405 12265.1906 5043.4170 252.1748 -113842.3880 1727.0517 1.8046 0.0000 35391.5034 -52817.7052 310.0783 -88209.2086 -52626.7877 309.6597 -11680.8514 585.9535 456584.9212 -9.1774 -8.7290 SMD 1691600 -22.553 -7.3598 -10.6517 0 0 -61.5785 PRESSURE: 1691600 -11635.4 -210.643 14.0631 -210.643 -12385.4 159.135 11.8316 141.328 -13140.3 GPRESSURE: 1691600 418.676 19.2338 -202.059 -165.481 -225.637 -33.3033 100.961 73.1375 -939.715 PRESSAVG: 1691600 629.715 62.8895 -126.331 62.8895 329.731 4.79624 -129.72 -12.8599 -1058.65 GPRESSAVG: 1691600 630.06 66.2602 -124.56 51.8502 324.141 17.8057 -113.663 -21.4532 -1056.69 ENERGY: 1691600 6446.5528 12360.6540 5050.4115 257.7587 -113361.8387 1270.7172 2.0380 0.0000 35198.2303 -52775.4763 308.3850 -87973.7066 -52596.1570 309.9106 -12387.0457 -248.8923 457420.9830 -33.0671 -34.1641 SMD 1691700 -21.8345 -7.04869 -10.8497 0 0 -47.8932 PRESSURE: 1691700 -12240 28.4072 226.977 28.4072 -11664.1 -128.54 224.736 -139.74 -13432.8 GPRESSURE: 1691700 295.382 -61.0795 180.724 129.134 298.166 -286.551 -62.3824 -409.992 -1196.54 PRESSAVG: 1691700 744.691 16.9913 103.171 16.9913 374.629 20.9752 102.486 7.07225 -1095.57 GPRESSAVG: 1691700 755.685 13.8103 106.263 29.6244 373.858 12.3314 106.48 22.1051 -1098.64 ENERGY: 1691700 6473.2118 12343.1094 5045.2544 247.9230 -113304.2839 1097.1048 0.7568 0.0000 35232.0538 -52864.8699 308.6813 -88096.9237 -52680.5565 309.9421 -12445.6168 -200.9978 457369.7142 7.9162 10.3014 SMD 1691800 -21.3958 -6.83877 -11.3117 0 0 -15.8647 PRESSURE: 1691800 -11586.6 4.16995 170.845 4.16995 -11764.4 485.72 156.859 478.822 -13025.7 GPRESSURE: 1691800 1034.64 -43.1854 39.7563 93.2419 530.023 291.284 45.4728 396.776 -597.338 PRESSAVG: 1691800 729.38 -0.367253 99.6533 -0.367253 374.567 -10.901 90.7775 -18.1886 -1121.7 GPRESSAVG: 1691800 735.086 -5.52735 93.5235 -13.4895 373.532 -15.8707 78.6397 -5.55969 -1127.42 ENERGY: 1691800 6414.5752 12407.6743 5007.3861 251.1506 -113917.4301 1664.8657 1.4769 0.0000 35271.1265 -52899.1747 309.0237 -88170.3012 -52716.6122 309.8466 -12125.5674 322.4411 456476.3095 -5.9189 -6.2665 SMD 1691900 -21.4265 -6.65828 -11.114 0 0 -29.6688 PRESSURE: 1691900 -11845.6 95.4772 -168.609 95.4772 -12075.6 168.843 -186.512 167.274 -13331.5 GPRESSURE: 1691900 607.241 -160.423 -20.748 77.4376 309.264 167.894 -3.50799 -1.21693 -1057.99 PRESSAVG: 1691900 689.817 68.3267 3.94457 68.3267 314.497 90.0977 -13.6181 84.5277 -1069.6 GPRESSAVG: 1691900 673.473 77.6002 -1.65659 69.6353 317.984 103.478 1.50501 74.8202 -1068.97 ENERGY: 1691900 6430.7655 12361.2300 5099.7933 263.6941 -113618.6177 1280.0501 1.7757 0.0000 35324.0296 -52857.2794 309.4872 -88181.3090 -52669.8382 309.9745 -12417.5773 -47.1623 457095.9665 -21.7621 -25.8372 SMD 1692000 -22.3023 -6.77927 -10.7569 0 0 -54.5466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1692000 WRITING COORDINATES TO RESTART FILE AT STEP 1692000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1692000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1692000 -12042.1 78.0347 -418.297 78.0347 -11385.7 170.995 -417.659 175.205 -13709.8 GPRESSURE: 1692000 499.159 -136.964 -61.4145 31.1105 784.498 254.48 -267.12 262.952 -1387.28 PRESSAVG: 1692000 709.523 -4.0687 -2.85111 -4.0687 337.593 26.3729 -10.1413 26.4868 -1138.42 GPRESSAVG: 1692000 711.893 -14.7791 5.97009 4.20938 329.378 22.8069 -14.6983 17.3015 -1139.16 TIMING: 1692000 CPU: 39370.3, 0.0235239/step Wall: 39370.3, 0.0235239/step, 28.1503 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1692000 6453.6696 12482.4090 5051.3828 250.9646 -113418.9326 1134.4574 1.3288 0.0000 35272.7441 -52771.9762 309.0378 -88044.7204 -52591.5381 310.2096 -12379.1994 -34.5410 457021.9189 -30.4340 -32.6315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1692000 SMD 1692100 -21.8889 -6.6744 -11.159 0 0 -26.6765 PRESSURE: 1692100 -11535.7 70.7873 -124.668 70.7873 -11772.9 8.43713 -129.132 13.5523 -13341.3 GPRESSURE: 1692100 542.282 -169.582 48.8373 -134.941 121.878 133.272 -138.869 58.3215 -1369.3 PRESSAVG: 1692100 733.527 -25.5725 -2.42688 -25.5725 431.482 95.1019 -3.22903 102.692 -1179.18 GPRESSAVG: 1692100 738.21 -25.298 -6.48556 -22.7274 428.253 91.6655 -3.52354 105.83 -1179.34 ENERGY: 1692100 6365.8886 12435.3483 5073.3001 231.0114 -113387.2489 1289.3802 0.3423 0.0000 35226.3490 -52765.6290 308.6314 -87991.9780 -52572.8241 309.9220 -12216.6155 -235.0479 457754.4615 -4.7253 -4.2912 SMD 1692200 -21.8259 -6.57812 -11.7284 0 -0 12.8134 PRESSURE: 1692200 -10996.6 -29.4342 -192.955 -29.4342 -11513 41.8586 -198.296 33.5273 -12917.2 GPRESSURE: 1692200 894.605 29.0791 3.38577 51.8111 602.433 221.651 -84.3389 80.7087 -1057.44 PRESSAVG: 1692200 819.94 -21.7679 -5.1431 -21.7679 382.885 17.694 -12.8949 12.7913 -1181.18 GPRESSAVG: 1692200 819.108 -12.4998 -10.9268 -24.8866 390.603 24.987 -24.009 13.7374 -1180.78 ENERGY: 1692200 6379.7767 12358.7421 5006.2774 259.6785 -113386.1892 1170.6341 1.0025 0.0000 35360.6318 -52849.4461 309.8079 -88210.0778 -52663.2243 309.9974 -11808.9282 146.5317 456575.8263 7.2152 9.6434 LDB: ============= START OF LOAD BALANCING ============== 39419.4 LDB: ============== END OF LOAD BALANCING =============== 39419.4 SMD 1692300 -22.046 -6.35091 -11.1033 0 0 -30.6855 PRESSURE: 1692300 -11318.9 146.625 81.4883 146.625 -11700.2 82.5828 67.758 83.6542 -13248.7 GPRESSURE: 1692300 814.532 45.4994 -34.5809 42.2298 276.31 284.87 -48.8456 271.917 -1218.24 PRESSAVG: 1692300 658.825 19.8021 20.9351 19.8021 368.318 83.9309 6.5931 81.4564 -1078.99 GPRESSAVG: 1692300 656.391 12.8383 27.4676 16.7219 368.844 79.4396 4.57538 75.5663 -1079.96 ENERGY: 1692300 6359.1209 12345.8355 5037.5134 256.2267 -113181.8428 1066.6084 0.8743 0.0000 35264.9498 -52850.7138 308.9696 -88115.6636 -52662.9924 310.0727 -12089.2605 -42.4663 457378.8438 -17.2823 -18.2415 LDB: ============= START OF LOAD BALANCING ============== 39421.8 LDB: TIME 39421.8 LOAD: AVG 1.54555 MAX 1.60912 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25953 LDB: TIME 39421.8 LOAD: AVG 1.54555 MAX 1.60912 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25953 LDB: ============== END OF LOAD BALANCING =============== 39421.8 SMD 1692400 -22.0819 -6.34009 -11.0956 0 0 -31.2949 PRESSURE: 1692400 -11806.7 41.1945 -379.652 41.1945 -12378.1 130.142 -390.854 135.174 -13758.3 GPRESSURE: 1692400 235.392 -29.1799 -297.034 93.9682 -143.698 8.94032 -228.666 103.631 -1504.65 PRESSAVG: 1692400 812.27 50.3686 149.818 50.3686 418.395 18.7059 135.792 19.1256 -1171.24 GPRESSAVG: 1692400 815.053 53.9374 150.41 66.995 420.373 17.8661 142.475 18.1133 -1161.18 ENERGY: 1692400 6424.6877 12384.0700 4982.3883 246.3098 -113452.6311 935.0497 0.4568 0.0000 35549.9149 -52929.7538 311.4662 -88479.6687 -52743.5128 309.8921 -12647.6994 -470.9846 456978.2640 19.8073 24.7486 SMD 1692500 -22.5109 -6.92968 -11.2924 0 0 -17.6898 PRESSURE: 1692500 -11347.6 91.6263 -117.454 91.6263 -12392.6 329.673 -132.321 322.03 -13153.7 GPRESSURE: 1692500 865.858 125.539 -91.2862 15.464 196.838 185.183 -14.3138 252.35 -910.853 PRESSAVG: 1692500 842.922 76.0807 81.708 76.0807 311.624 73.5485 66.9237 72.2364 -1140.74 GPRESSAVG: 1692500 839.873 89.8809 80.5525 56.2791 312.096 74.4669 64.6211 71.9507 -1146.53 ENERGY: 1692500 6307.4065 12307.7248 5044.5834 242.3011 -113532.9352 1307.4417 1.2229 0.0000 35370.1599 -52952.0950 309.8913 -88322.2549 -52762.5893 310.0525 -12297.9603 50.6142 456483.3981 4.6007 1.8132 SMD 1692600 -21.911 -7.28054 -11.5211 0 0 -1.86918 PRESSURE: 1692600 -12205.5 292.499 -104.194 292.499 -12381.6 -65.3564 -120.181 -77.2855 -13490.7 GPRESSURE: 1692600 310.117 315.357 -58.9141 414.287 174.569 -62.4287 82.7049 157.194 -1021.38 PRESSAVG: 1692600 767.341 69.2435 39.3181 69.2435 334.121 57.054 21.5788 49.1119 -1096.63 GPRESSAVG: 1692600 768.939 57.5448 38.5161 75.3274 333.593 59.2384 39.0315 56.4241 -1093.15 ENERGY: 1692600 6496.5408 12368.7405 5021.4691 253.2018 -113370.5870 1265.3369 1.3147 0.0000 34969.5175 -52994.4656 306.3812 -87963.9831 -52812.3110 309.0301 -12692.6249 -178.8991 457191.5219 1.6113 3.1291 SMD 1692700 -21.6261 -7.16788 -11.5698 0 -0 1.44211 PRESSURE: 1692700 -11401.4 156.698 -113.937 156.698 -12070.7 379.743 -128.433 367.401 -13828.5 GPRESSURE: 1692700 929.787 188.468 -99.8592 -49.6603 382.694 193.204 -72.5374 353.426 -1350.68 PRESSAVG: 1692700 754.213 101.83 101.242 101.83 412.995 167.362 87.5997 157.154 -1189.83 GPRESSAVG: 1692700 755.489 91.0011 97.0885 95.7888 407.072 168.099 71.6666 157.254 -1194.91 ENERGY: 1692700 6473.1183 12291.6093 5048.0239 238.7420 -113554.9316 1432.1306 1.9661 0.0000 35178.4097 -52890.9316 308.2113 -88069.3413 -52719.6654 309.3497 -12433.5158 -12.7317 456965.0064 -7.5396 -10.7825 SMD 1692800 -21.9714 -7.18381 -11.0008 0 0 -38.1611 PRESSURE: 1692800 -11889.6 45.7922 105.964 45.7922 -12253.1 -19.3671 86.7136 -21.9159 -13615.5 GPRESSURE: 1692800 473.197 76.3905 -32.9499 35.3843 -119.211 -172.306 284.942 53.193 -1411.2 PRESSAVG: 1692800 824.118 29.2836 83.0375 29.2836 497.75 83.2404 67.7124 73.6019 -1237.54 GPRESSAVG: 1692800 816.328 42.3241 81.3688 34.0116 489.681 93.9354 67.78 61.3325 -1235.43 ENERGY: 1692800 6418.2393 12351.4318 5009.9662 241.0005 -113443.3095 1193.4090 2.3975 0.0000 35244.4405 -52982.4248 308.7899 -88226.8652 -52797.0630 309.3713 -12586.0796 -352.4048 457206.5712 28.1091 23.5273 SMD 1692900 -22.3839 -6.46441 -10.8389 0 0 -49.4781 PRESSURE: 1692900 -11364.4 -350.441 301.448 -350.441 -11455.3 444.643 289.111 450.248 -13093.6 GPRESSURE: 1692900 905.437 -225.993 463.14 -228.976 596.307 385.018 339.507 389.813 -1106.67 PRESSAVG: 1692900 699.192 -60.2972 95.1996 -60.2972 433.112 116.727 78.7546 118.666 -1131.83 GPRESSAVG: 1692900 697.016 -59.8007 103.315 -64.045 439.276 106.726 81.088 126.08 -1130.93 ENERGY: 1692900 6337.9738 12210.9924 5050.4842 263.5395 -113380.4333 1196.1980 1.5978 0.0000 35287.1405 -53032.5072 309.1640 -88319.6477 -52848.9545 308.9665 -11971.1184 131.6912 457153.9234 0.1568 1.7885 SMD 1693000 -22.6034 -6.20322 -11.1231 0 0 -29.8001 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1693000 -12004.1 -448.23 111.037 -448.23 -11955.2 57.787 89.2579 68.6466 -13176.2 GPRESSURE: 1693000 370.97 -146.011 324.573 -125.453 108.326 117.196 270.569 161.755 -1308.74 PRESSAVG: 1693000 742.67 -177.997 169.353 -177.997 344.508 138.459 151.546 147.969 -1117.01 GPRESSAVG: 1693000 746.53 -172.611 167.798 -181.358 342.331 135.29 143.722 151.361 -1115.92 TIMING: 1693000 CPU: 39393.7, 0.0234449/step Wall: 39393.7, 0.0234449/step, 28.0492 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1693000 6342.4207 12325.1431 5069.9988 246.5379 -113392.7646 1180.6305 2.2569 0.0000 35141.7133 -53084.0635 307.8898 -88225.7768 -52893.4228 309.2661 -12378.4936 -276.4806 456676.9347 -9.9443 -9.0181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1693000 WRITING COORDINATES TO DCD FILE AT STEP 1693000 WRITING COORDINATES TO RESTART FILE AT STEP 1693000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1693000 FINISHED WRITING RESTART VELOCITIES SMD 1693100 -22.4626 -6.43317 -11.5198 0 0 -2.30773 PRESSURE: 1693100 -11953.3 -30.7431 -253.656 -30.7431 -12235.3 -6.81825 -270.577 0.67603 -13839.7 GPRESSURE: 1693100 563.493 20.5513 88.5564 47.877 -112.49 67.933 -28.0449 -168.612 -1646.19 PRESSAVG: 1693100 818.06 -89.2163 9.25295 -89.2163 355.825 165.436 -10.8655 173.676 -1215.42 GPRESSAVG: 1693100 828.145 -93.5069 7.60328 -87.8413 358.447 168.9 -8.84895 171.164 -1222.84 ENERGY: 1693100 6406.3249 12257.0569 5007.1589 235.7823 -113595.8686 1228.7397 1.4193 0.0000 35336.0827 -53123.3038 309.5928 -88459.3865 -52934.9346 308.8075 -12676.0718 -398.3966 456657.4953 -13.8451 -12.0842 SMD 1693200 -22.3563 -7.21076 -11.448 0 0 -7.36643 PRESSURE: 1693200 -11380.3 22.6444 -47.9122 22.6444 -11578.3 -58.7995 -58.0848 -60.8909 -13099.2 GPRESSURE: 1693200 1127.41 27.5991 -53.0988 140.437 587.493 -47.2669 39.8634 -9.739 -745.896 PRESSAVG: 1693200 796.291 -44.8381 31.3196 -44.8381 407.715 63.746 18.5551 66.3261 -1100.17 GPRESSAVG: 1693200 791.432 -52.4716 34.9696 -43.3692 400.111 57.9711 19.2247 63.7175 -1086.61 ENERGY: 1693200 6448.4507 12325.6856 4936.0381 250.4681 -113671.1658 1447.2135 1.0437 0.0000 35130.5285 -53131.7375 307.7918 -88262.2661 -52953.0328 309.3406 -12019.2460 323.0009 455779.1330 34.6128 34.9782 SMD 1693300 -22.275 -6.97943 -11.0196 0 0 -37.1978 PRESSURE: 1693300 -11404.1 -135.297 25.6142 -135.297 -11999.7 -8.66497 17.8966 -6.66782 -13108.5 GPRESSURE: 1693300 1142.34 -54.9406 -41.7764 -153.461 535.912 -1.15033 22.6701 160.598 -825.786 PRESSAVG: 1693300 726.15 -20.3205 92.3872 -20.3205 301.449 40.7892 82.8022 37.5836 -1116.23 GPRESSAVG: 1693300 719.352 -23.5565 84.5826 -15.2069 313.345 46.468 92.0951 37.9661 -1118.56 ENERGY: 1693300 6390.3742 12317.0918 5043.9089 235.8685 -113562.6584 1182.5617 0.8289 0.0000 35183.5923 -53208.4320 308.2568 -88392.0243 -53021.6356 308.6205 -12170.7722 284.1542 455431.7907 -29.5448 -28.6217 SMD 1693400 -22.2958 -6.13012 -11.0123 0 0 -37.7737 PRESSURE: 1693400 -11579.8 312.485 -245.455 312.485 -11429.8 372.166 -249.137 364.933 -13009.5 GPRESSURE: 1693400 874.895 224.365 -163.429 261.815 807.07 87.5135 -91.8745 391.033 -853.799 PRESSAVG: 1693400 749.296 -58.8595 99.7075 -58.8595 442.385 222.179 95.2907 219.051 -1135.99 GPRESSAVG: 1693400 744.106 -43.6055 99.6873 -68.9958 439.466 213.681 89.67 217.804 -1134.3 ENERGY: 1693400 6346.0507 12252.7239 4993.6523 235.6988 -113671.9777 1414.1061 0.7735 0.0000 35220.6430 -53208.3295 308.5814 -88428.9725 -53022.7783 308.8385 -12006.3736 276.0555 454511.4313 18.5640 16.4238 SMD 1693500 -22.6315 -6.28793 -11.3111 0 0 -17.0874 PRESSURE: 1693500 -11379.3 34.3012 198.568 34.3012 -12131.2 14.0738 201.502 8.04952 -13203.4 GPRESSURE: 1693500 545.032 3.81296 337.486 155.324 -147.198 -2.81111 207.774 100.822 -1294.54 PRESSAVG: 1693500 781.632 27.6727 106.434 27.6727 304.049 151.266 106.273 145.362 -1180.11 GPRESSAVG: 1693500 785.878 10.1295 103.753 40.6972 304.455 162.771 113.839 154.2 -1189.29 ENERGY: 1693500 6351.1064 12409.6242 5044.9354 257.4511 -113271.2419 1030.6626 0.5153 0.0000 35036.7156 -53140.2313 306.9699 -88176.9469 -52951.7018 308.9513 -12237.9622 -298.9014 455370.2339 -31.4758 -32.9870 SMD 1693600 -22.67 -6.246 -11.8352 0 -0 19.2624 PRESSURE: 1693600 -11064.5 -493.698 27.5698 -493.698 -12229.4 297.635 35.391 279.58 -12941.6 GPRESSURE: 1693600 680.809 -228.774 65.8991 -195.797 36.2228 271.068 -50.4699 240.652 -998.721 PRESSAVG: 1693600 773.024 21.3869 29.8302 21.3869 269.674 79.3294 35.5529 68.8802 -1126.5 GPRESSAVG: 1693600 761.832 29.4659 34.9063 15.6956 272.161 82.307 26.0047 63.6419 -1118.1 ENERGY: 1693600 6317.5054 12286.0007 5046.1456 247.5362 -113251.8424 1034.9123 1.1314 0.0000 35164.9732 -53153.6377 308.0936 -88318.6109 -52962.7456 307.7929 -12078.4977 -93.8964 455433.4848 -27.9323 -28.0371 SMD 1693700 -22.6194 -6.13387 -11.3314 0 0 -15.8126 PRESSURE: 1693700 -11886.1 -48.4264 265.869 -48.4264 -12037.9 182.286 278.736 163.528 -13671.6 GPRESSURE: 1693700 355.114 10.2394 174.5 121.792 13.2592 197.184 214.43 33.533 -1607.1 PRESSAVG: 1693700 834.184 -1.68513 51.9559 -1.68513 260.211 96.0691 63.69 75.5894 -1099.11 GPRESSAVG: 1693700 848.207 7.0156 48.8362 -3.43175 263.639 83.8356 62.7504 80.8245 -1106.38 ENERGY: 1693700 6398.3607 12269.9173 5045.8712 241.5321 -113477.1626 1141.7506 1.5165 0.0000 35138.5452 -53239.6690 307.8621 -88378.2143 -53057.4202 308.4116 -12531.8327 -412.9100 456797.1976 -1.5700 1.8230 SMD 1693800 -22.5691 -6.54911 -11.3259 0 0 -16.268 PRESSURE: 1693800 -10463.3 -298.138 -29.8535 -298.138 -11477.1 -40.7234 -15.6516 -46.0581 -12798.8 GPRESSURE: 1693800 1410.82 -132.779 3.2548 41.2231 540.117 143.115 -184.34 185.777 -601.528 PRESSAVG: 1693800 712.579 -113.917 32.3893 -113.917 348.99 116.561 46.7313 101.78 -1126.17 GPRESSAVG: 1693800 718.62 -120.718 31.3488 -113.593 341.881 122.291 50.1089 97.1277 -1125.73 ENERGY: 1693800 6378.4087 12228.3571 5010.8766 252.5997 -113232.2810 1285.1737 0.8698 0.0000 35039.4241 -53036.5713 306.9936 -88075.9954 -52858.1489 308.3346 -11579.6935 449.8017 456466.0640 -21.5327 -21.7430 SMD 1693900 -23.0594 -6.81752 -11.1316 0 0 -29.831 PRESSURE: 1693900 -11370 -57.5041 101.713 -57.5041 -11544.4 4.62238 99.5316 -0.024047 -12998.9 GPRESSURE: 1693900 865.688 -70.7842 -17.5707 118.771 721.367 84.1467 84.2765 153.223 -805.879 PRESSAVG: 1693900 712.182 -76.8328 -20.8807 -76.8328 399.325 62.5902 -14.6127 56.2161 -1138.74 GPRESSAVG: 1693900 715.312 -72.4418 -22.1668 -81.927 398.07 52.9991 -8.8766 56.1819 -1138.61 ENERGY: 1693900 6364.9526 12238.7124 5088.7300 242.2805 -113477.7089 1275.5715 1.0308 0.0000 35284.6461 -52981.7850 309.1421 -88266.4311 -52787.0441 308.4534 -11971.0920 260.3918 455602.6283 -9.0764 -8.4090 SMD 1694000 -23.0101 -6.75606 -11.4041 0 0 -10.9725 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1694000 -11543 -228.957 99.6447 -228.957 -11944.5 -27.8762 100.576 -33.3252 -13142.3 GPRESSURE: 1694000 692.063 -72.2856 180.722 20.725 273.483 74.114 231.629 22.0641 -807.045 PRESSAVG: 1694000 727.579 -173.241 37.8207 -173.241 397.729 -39.9554 35.2417 -42.6548 -1056.92 GPRESSAVG: 1694000 729.798 -186.453 53.1074 -164.458 405.075 -33.3126 31.9059 -49.6855 -1063.8 TIMING: 1694000 CPU: 39417.2, 0.0234497/step Wall: 39417.2, 0.0234497/step, 28.0484 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1694000 6417.8765 12380.8972 5053.5126 243.2992 -113499.1518 1191.2102 0.5353 0.0000 35203.6580 -53008.1627 308.4326 -88211.8208 -52819.7572 309.2016 -12209.9502 52.8335 455209.9849 22.7955 23.6914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1694000 WRITING COORDINATES TO DCD FILE AT STEP 1694000 WRITING COORDINATES TO RESTART FILE AT STEP 1694000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1694000 FINISHED WRITING RESTART VELOCITIES SMD 1694100 -22.9836 -6.84137 -11.4874 0 0 -5.25195 PRESSURE: 1694100 -11561.8 -78.0152 -174.975 -78.0152 -11845.8 25.0554 -174.419 18.9297 -12989.2 GPRESSURE: 1694100 599.028 40.2021 -298.804 -46.9832 264.758 31.0385 -20.7197 -25.9727 -936.612 PRESSAVG: 1694100 697.235 -33.6148 -6.00743 -33.6148 334.92 18.5849 -2.17975 11.3431 -1094.43 GPRESSAVG: 1694100 691.83 -24.6564 -5.3153 -39.7804 330.839 22.4611 -1.58295 11.7169 -1084.62 ENERGY: 1694100 6484.6197 12223.6841 5117.4874 259.9311 -113283.5956 1062.9201 1.0924 0.0000 35159.9548 -52973.9059 308.0497 -88133.8607 -52789.3762 309.8279 -12132.2712 -24.2750 455212.2975 -20.7581 -20.6501 SMD 1694200 -23.0268 -6.45669 -11.5332 0 0 -2.14194 PRESSURE: 1694200 -11542.9 -83.025 -214.244 -83.025 -11928.5 108.919 -213.633 106.968 -12850.5 GPRESSURE: 1694200 706.248 -102.968 77.5616 -159.166 501.775 108.084 -77.9429 106.991 -786.431 PRESSAVG: 1694200 695.967 -50.2513 88.0411 -50.2513 323.906 3.34485 86.3354 -2.75898 -1075.24 GPRESSAVG: 1694200 696.533 -55.9594 73.8279 -56.5455 325.189 -0.0955902 88.478 -2.99657 -1076.72 ENERGY: 1694200 6331.1918 12488.5452 5077.0305 256.0373 -113629.3976 1190.9722 1.2697 0.0000 35327.2368 -52957.1141 309.5153 -88284.3509 -52767.7375 309.3354 -12107.2815 140.5307 454204.4637 -18.4569 -18.3330 SMD 1694300 -22.6377 -6.13773 -11.5605 0 0 -0.314293 PRESSURE: 1694300 -12024.7 -35.8704 -29.3587 -35.8704 -12490.2 201.537 -29.3986 198.336 -14235.7 GPRESSURE: 1694300 277.569 -66.7309 202.952 186.313 -217.655 157.779 179.42 51.1159 -2013.96 PRESSAVG: 1694300 834.129 -43.8129 -25.9344 -43.8129 358.886 -7.59541 -25.1472 -9.79783 -1170.07 GPRESSAVG: 1694300 832.887 -42.2418 -18.2773 -32.7646 360.517 -7.61284 -32.4791 -12.4763 -1171.21 ENERGY: 1694300 6469.9182 12382.0261 5060.7556 241.9589 -113268.8454 836.8970 1.6847 0.0000 35340.0785 -52935.5264 309.6278 -88275.6049 -52743.8910 310.6715 -12916.8609 -651.3502 454204.9749 7.6478 7.3984 SMD 1694400 -22.8822 -5.41943 -11.9222 0 -0 24.7449 PRESSURE: 1694400 -11427.4 -30.7094 -193.836 -30.7094 -11799 64.2204 -199.111 59.2344 -12959 GPRESSURE: 1694400 769.317 -106.694 16.0108 -99.6056 300.003 103.191 -135.625 26.2462 -671.06 PRESSAVG: 1694400 774.836 -10.6208 -4.28761 -10.6208 373.574 -69.2032 -8.76411 -73.3688 -1076.21 GPRESSAVG: 1694400 779.273 -16.5452 -11.7159 -5.99377 366.02 -78.4906 5.77373 -51.9143 -1078.25 ENERGY: 1694400 6387.9004 12366.3788 5053.5207 286.0146 -113478.3151 1148.5798 1.7349 0.0000 35307.7248 -52926.4610 309.3443 -88234.1858 -52737.9287 309.7022 -12061.8064 132.7530 453931.6310 24.0660 22.3484 SMD 1694500 -22.8743 -5.02528 -11.8023 0 -0 16.3489 PRESSURE: 1694500 -11892.6 7.66927 -327.533 7.66927 -11903.2 -181.344 -336.839 -179.28 -13226.9 GPRESSURE: 1694500 474.103 179.249 -90.3215 34.9185 74.1467 -169.012 -199.656 -169.264 -1143.67 PRESSAVG: 1694500 792.639 -93.1283 49.7328 -93.1283 358.543 -98.9834 44.4779 -105.363 -1196.16 GPRESSAVG: 1694500 793.182 -77.266 53.1826 -105.621 365.464 -82.6161 39.1876 -113.722 -1192.51 ENERGY: 1694500 6437.4175 12447.6515 5031.6963 257.9794 -113452.1138 1160.4735 1.5359 0.0000 35271.1821 -52844.1775 309.0242 -88115.3595 -52659.2636 309.7733 -12340.8837 -198.4721 454483.9229 -14.9940 -11.2873 SMD 1694600 -22.9167 -4.33399 -11.3958 0 0 -11.9639 PRESSURE: 1694600 -11669.2 -179.616 -61.7083 -179.616 -11728.8 -285.224 -72.1206 -274.505 -12929.8 GPRESSURE: 1694600 432.524 -173.047 19.9252 -99.546 493.074 -145.473 34.8426 -373.79 -1006.17 PRESSAVG: 1694600 671.752 -2.21733 -39.3686 -2.21733 325.014 -167.7 -48.5906 -162.372 -1070.42 GPRESSAVG: 1694600 664.883 -12.0023 -45.7435 3.36304 325.786 -188.768 -47.8072 -166.175 -1072.82 ENERGY: 1694600 6358.5741 12273.1553 5093.0303 252.6653 -113325.6391 1049.5027 2.3320 0.0000 35357.1098 -52939.2695 309.7770 -88296.3793 -52756.7485 309.6932 -12109.2487 -26.8581 455141.7933 -24.5507 -27.3826 SMD 1694700 -23.6449 -3.72398 -11.6939 0 -0 8.68013 PRESSURE: 1694700 -11768.9 -32.4896 22.7942 -32.4896 -11787.7 236.179 18.1713 245.332 -13216 GPRESSURE: 1694700 557.859 8.07625 -28.2439 63.7142 305.43 255.706 126.931 244.922 -1027.77 PRESSAVG: 1694700 658.332 114.353 126.893 114.353 391.76 -50.2044 119.552 -39.4617 -1039.95 GPRESSAVG: 1694700 653.787 124.537 135.057 106.595 394.745 -40.5505 115.747 -38.6859 -1046.05 ENERGY: 1694700 6464.7020 12417.9660 5053.9211 253.5768 -113551.1318 1255.1458 3.4589 0.0000 35074.3322 -53028.0291 307.2995 -88102.3613 -52846.8816 309.3102 -12257.5516 -54.8276 455441.9294 3.3795 0.8262 SMD 1694800 -24.0321 -3.576 -12.0148 0 -0 30.9027 PRESSURE: 1694800 -11479.2 93.0237 116.887 93.0237 -12022.4 -2.81449 103.606 3.6463 -13734.6 GPRESSURE: 1694800 701.872 -69.3963 47.2319 121.489 65.3519 212.822 -67.9983 14.7268 -1500.74 PRESSAVG: 1694800 695.286 -6.3521 76.6092 -6.3521 492.583 -74.3809 71.8796 -65.44 -1164.36 GPRESSAVG: 1694800 706.882 -11.6802 68.6318 -0.856656 490.639 -70.6392 75.6196 -60.9672 -1153.9 ENERGY: 1694800 6482.3133 12342.3591 5003.4300 233.6919 -113537.1615 1171.4765 2.7922 0.0000 35182.5684 -53118.5301 308.2478 -88301.0985 -52933.7025 309.3781 -12412.0618 -244.5069 455395.3246 7.8375 14.5386 SMD 1694900 -24.0795 -3.59525 -12.62 0 -0 72.8826 PRESSURE: 1694900 -11026 52.5406 105.562 52.5406 -11576.4 12.195 94.5473 18.3217 -13249.7 GPRESSURE: 1694900 992.366 72.7741 50.1245 110.264 661.942 -79.8241 -272.779 34.1556 -1158.19 PRESSAVG: 1694900 791.828 104.36 45.2171 104.36 405.057 -6.51955 32.1578 -2.37142 -1156.44 GPRESSAVG: 1694900 786.854 100.144 42.4949 102.112 408.636 -5.20891 31.2637 -7.81051 -1155.03 ENERGY: 1694900 6336.9375 12225.5371 5031.2987 273.7956 -113734.3949 1272.8955 2.1224 0.0000 35503.6067 -53088.2016 311.0605 -88591.8083 -52896.3580 309.7673 -11950.6790 165.3730 454979.0637 13.4803 13.4854 SMD 1695000 -24.059 -3.92413 -12.971 0 -0 97.2018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1695000 -11424.1 -291.781 135.653 -291.781 -12163.4 144.926 125.387 146.82 -13614.4 GPRESSURE: 1695000 806.074 -161.325 86.6886 -230.277 440.772 35.9365 38.4484 55.4016 -994.731 PRESSAVG: 1695000 765.259 20.3802 6.73279 20.3802 395.898 15.5926 -4.99734 18.9387 -1190.96 GPRESSAVG: 1695000 764.168 23.4171 18.8225 21.5532 394.717 8.7036 -19.4022 18.9222 -1186.65 TIMING: 1695000 CPU: 39440.6, 0.0233543/step Wall: 39440.6, 0.0233543/step, 27.9279 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1695000 6402.6200 12230.7749 5025.7419 258.9576 -113647.6429 1329.0248 1.5176 0.0000 35317.8716 -53081.1344 309.4332 -88399.0060 -52890.1985 309.2529 -12400.6604 84.0383 454761.4822 -9.9352 -9.2566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1695000 WRITING COORDINATES TO DCD FILE AT STEP 1695000 WRITING COORDINATES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART VELOCITIES SMD 1695100 -24.2233 -3.72301 -13.1092 0 -0 106.734 PRESSURE: 1695100 -10942.3 33.1831 -229.831 33.1831 -11485 331.26 -234.293 342.336 -13278 GPRESSURE: 1695100 1229.92 50.5709 91.5117 106.603 896.689 -34.2103 -72.4931 66.0746 -1021.62 PRESSAVG: 1695100 754.332 125.578 -2.58541 125.578 327.983 96.8904 -9.13391 102.888 -1048.95 GPRESSAVG: 1695100 751.059 122.173 -7.50273 126.236 332.782 92.596 3.67793 108.139 -1053.93 ENERGY: 1695100 6481.6396 12025.6064 4990.0459 256.0501 -113697.7938 1492.3811 1.8227 0.0000 35325.7173 -53124.5307 309.5020 -88450.2480 -52944.8639 309.3480 -11901.7381 368.3301 454710.5752 11.1207 9.9695 SMD 1695200 -24.9097 -2.83772 -12.9883 0 -0 98.2615 PRESSURE: 1695200 -11236.3 -139.418 440.945 -139.418 -11730.4 -36.7562 451.228 -27.4134 -13154.6 GPRESSURE: 1695200 776.928 125.179 359.23 146.905 351.562 -20.3612 456.098 -71.2536 -1180.29 PRESSAVG: 1695200 672.303 -14.1433 -46.8234 -14.1433 414.628 118.461 -47.609 132.364 -1082.77 GPRESSAVG: 1695200 677.052 -16.5584 -46.6166 -4.02126 394.898 120.262 -54.6324 125.635 -1089.7 ENERGY: 1695200 6403.7371 12243.3542 5024.0871 272.9353 -113552.5590 1257.3298 2.4879 0.0000 35129.5382 -53219.0894 307.7832 -88348.6276 -53031.9834 309.1955 -12040.4381 -17.2656 455072.4696 1.3869 -5.9157 SMD 1695300 -23.6958 -3.06319 -13.2117 0 -0 113.718 PRESSURE: 1695300 -11336.4 353.533 59.6533 353.533 -11670.9 149.416 52.9179 155.649 -13384 GPRESSURE: 1695300 852.919 433.316 -91.0749 310.155 486.096 85.7878 -117.389 100.481 -883.461 PRESSAVG: 1695300 725.509 -35.1466 40.467 -35.1466 454.056 42.513 35.6135 53.2772 -1201.55 GPRESSAVG: 1695300 724.106 -23.5411 35.2639 -43.0111 464.044 41.4166 26.6988 59.3737 -1196.03 ENERGY: 1695300 6335.5607 12150.9382 5058.1097 221.8988 -113412.8567 1233.1321 1.0381 0.0000 35258.4930 -53153.6862 308.9130 -88412.1792 -52966.3359 308.6194 -12130.4430 151.8511 455073.5263 -7.3292 -2.6271 SMD 1695400 -23.5678 -2.85492 -13.1212 0 -0 107.36 PRESSURE: 1695400 -11788.5 151.428 -38.0446 151.428 -12196.2 282.822 -40.5572 279.104 -13467.9 GPRESSURE: 1695400 374.94 205.126 113.014 163.882 -5.84216 159.808 -29.605 75.3767 -1340.84 PRESSAVG: 1695400 757.299 141.012 8.82857 141.012 490.215 133.409 2.23212 131.589 -1206 GPRESSAVG: 1695400 756.664 124.236 17.0824 145.306 494.328 136.862 4.76431 125.766 -1207.11 ENERGY: 1695400 6392.1313 12461.8160 4993.7391 242.6326 -113726.2645 1098.9383 1.4218 0.0000 35282.5437 -53253.0416 309.1237 -88535.5854 -53064.8878 309.7069 -12484.2288 -323.9153 454532.3701 13.8371 14.6262 SMD 1695500 -24.2424 -3.67308 -12.6068 0 -0 71.5508 PRESSURE: 1695500 -11879.1 -51.2039 54.1443 -51.2039 -12129.6 295.005 46.7841 291.898 -13761.2 GPRESSURE: 1695500 413.96 137.314 -73.4894 -123.536 238.335 82.3817 3.6332 70.1267 -1339.42 PRESSAVG: 1695500 660.292 89.0335 49.688 89.0335 466.49 49.0679 45.1157 43.5682 -1111.74 GPRESSAVG: 1695500 665.7 99.4488 49.3912 77.7555 458.667 48.3828 47.0472 38.5712 -1114.96 ENERGY: 1695500 6374.2755 12304.5218 5007.3661 243.7220 -113398.7168 1087.5560 3.4696 0.0000 35061.7726 -53316.0333 307.1894 -88377.8058 -53125.5123 308.8575 -12589.9486 -229.0414 455462.8708 5.0159 3.1365 SMD 1695600 -24.6258 -3.75229 -12.4164 0 -0 58.2532 PRESSURE: 1695600 -11402.9 70.2783 128.755 70.2783 -10905.6 26.9052 120.379 28.4537 -13356 GPRESSURE: 1695600 1054.04 23.2835 96.2098 -39.4891 1323.16 47.6611 19.0852 -7.54529 -1130.09 PRESSAVG: 1695600 560.049 33.8263 56.383 33.8263 532.72 19.5015 53.844 19.8901 -1131.89 GPRESSAVG: 1695600 558.33 34.9953 52.3159 41.1841 540.157 23.1372 52.6287 31.8031 -1127.68 ENERGY: 1695600 6394.1006 12309.8483 5003.3251 254.4632 -113764.0465 1528.9844 3.7513 0.0000 35078.3919 -53191.1817 307.3351 -88269.5735 -53000.4754 308.5727 -11888.2000 415.7041 455214.3538 -13.0399 -9.7318 SMD 1695700 -23.9902 -3.26441 -12.5962 0 -0 70.6751 PRESSURE: 1695700 -11811.7 282.093 -201.028 282.093 -11595 401.089 -201.982 392.354 -13764.9 GPRESSURE: 1695700 766.293 38.4642 -369.981 97.8108 277.787 389.108 -216.254 334.362 -1662.81 PRESSAVG: 1695700 723.018 -59.1269 86.9909 -59.1269 475.008 105.118 79.5311 103.387 -1229.22 GPRESSAVG: 1695700 718.577 -59.0779 85.8953 -55.6341 467.921 94.8923 74.0156 97.2086 -1230.15 ENERGY: 1695700 6417.7163 12204.0103 4998.1011 257.0402 -113595.9730 1338.2891 3.6478 0.0000 35173.8832 -53203.2850 308.1717 -88377.1682 -53023.9161 308.7555 -12390.5066 -206.2444 456169.9126 -10.3965 -14.5512 SMD 1695800 -23.7254 -3.48416 -13.386 0 -0 125.482 PRESSURE: 1695800 -11785.6 1.63848 -190.875 1.63848 -12024.4 5.96046 -195.673 -3.12419 -13585.6 GPRESSURE: 1695800 867.802 -27.3628 -179.974 44.0402 197.48 -304.383 -5.86059 56.4634 -1118.22 PRESSAVG: 1695800 762.337 72.7166 4.49082 72.7166 440.484 18.5883 0.388578 4.50877 -1246.68 GPRESSAVG: 1695800 768.455 72.6936 7.90238 65.0209 441.167 23.6118 16.0825 10.7748 -1244.77 ENERGY: 1695800 6344.3945 12235.1750 5095.3821 262.8864 -113710.1425 1460.7609 2.7045 0.0000 35175.2620 -53133.5769 308.1838 -88308.8390 -52949.0715 308.6857 -12465.2045 -17.6451 456207.2141 -14.6182 -11.7178 SMD 1695900 -23.7877 -4.02009 -13.6632 0 -0 144.671 PRESSURE: 1695900 -11657.2 -187.085 266.834 -187.085 -11884.6 -98.4034 246.458 -109.334 -13496.6 GPRESSURE: 1695900 472.109 -150.61 304.503 155.604 513.53 -138.795 142.507 -126.219 -1032.1 PRESSAVG: 1695900 740.915 -25.8784 -44.3643 -25.8784 537.13 17.4737 -57.4488 7.68139 -1317.47 GPRESSAVG: 1695900 736.789 -26.0165 -43.8658 -19.019 538.81 21.6597 -66.3915 5.59753 -1313.58 ENERGY: 1695900 6340.3216 12352.3652 4996.8237 246.7862 -113948.7222 1536.8971 2.7117 0.0000 35342.0605 -53130.7562 309.6452 -88472.8167 -52940.4233 308.9484 -12346.1101 -15.4876 454967.8533 -13.1423 -12.6613 SMD 1696000 -23.8474 -3.92498 -13.2854 0 -0 118.353 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1696000 -11305.4 453.323 187.897 453.323 -11606.6 384.621 167.237 368.722 -13215.1 GPRESSURE: 1696000 773.004 258.804 2.23892 263.498 506.911 210.728 198.275 169.398 -1020.42 PRESSAVG: 1696000 776.135 5.65836 17.1351 5.65836 471.009 58.1394 -2.71838 45.6172 -1221.46 GPRESSAVG: 1696000 764.998 3.23617 11.8894 3.46135 477.06 48.6372 4.05038 39.6154 -1226.43 TIMING: 1696000 CPU: 39464, 0.023479/step Wall: 39464, 0.023479/step, 28.0705 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1696000 6310.0347 12285.2215 5005.3772 248.9852 -113334.5786 1236.2534 2.5118 0.0000 35035.0219 -53211.1728 306.9551 -88246.1947 -53030.9935 308.7299 -12042.4036 86.4981 455493.9331 8.5607 5.2080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1696000 WRITING COORDINATES TO DCD FILE AT STEP 1696000 WRITING COORDINATES TO RESTART FILE AT STEP 1696000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1696000 FINISHED WRITING RESTART VELOCITIES SMD 1696100 -23.6927 -3.48237 -12.4422 0 -0 59.6962 PRESSURE: 1696100 -11744.5 435.09 -188.183 435.09 -11734.4 311.091 -209.406 288.545 -13241.2 GPRESSURE: 1696100 431.361 398.242 -144.153 182.398 319.632 87.6191 -26.869 31.4555 -926.174 PRESSAVG: 1696100 587.966 12.971 2.80106 12.971 517.528 56.3528 -16.3375 36.3429 -1086.94 GPRESSAVG: 1696100 601.175 16.9976 7.68398 -0.197705 509.701 70.3914 -11.6056 40.5837 -1086.4 ENERGY: 1696100 6275.9402 12268.9665 5059.0825 247.4399 -113651.0041 1297.5246 3.5718 0.0000 35255.3007 -53243.1781 308.8850 -88498.4788 -53051.5727 308.1309 -12240.0294 -58.3937 455830.0165 6.1861 8.1594 SMD 1696200 -23.7354 -3.3607 -12.6611 0 -0 74.8379 PRESSURE: 1696200 -11739.2 164.435 -117.949 164.435 -11500.5 218.821 -141.997 205.634 -14023.1 GPRESSURE: 1696200 417.621 112.421 -67.1854 188.391 372.958 61.7283 34.8142 -138.053 -1593.07 PRESSAVG: 1696200 768.725 92.3866 -0.14394 92.3866 437.659 128.403 -20.0082 106.006 -1133.24 GPRESSAVG: 1696200 762.654 92.0731 1.83557 101.781 445.667 124.923 -27.6761 112.325 -1134.1 ENERGY: 1696200 6409.9333 12305.4066 5003.7742 243.9414 -113425.2725 1165.7658 2.5473 0.0000 35111.6985 -53182.2055 307.6269 -88293.9039 -52998.2393 307.9057 -12420.9363 -267.4978 456060.6437 24.3824 24.7414 LDB: ============= START OF LOAD BALANCING ============== 39513.1 LDB: ============== END OF LOAD BALANCING =============== 39513.1 SMD 1696300 -23.6019 -3.77043 -12.8735 0 -0 89.5245 PRESSURE: 1696300 -11020.1 185.668 -60.8036 185.668 -11072.9 354.174 -84.7447 344.623 -13166.9 GPRESSURE: 1696300 1264.84 176.148 -66.2436 22.6133 1086.22 226.196 -9.16735 62.9822 -955.424 PRESSAVG: 1696300 752.858 123.59 -22.2064 123.59 518.008 133.832 -45.2068 125.252 -1255.4 GPRESSAVG: 1696300 761.338 120.663 -27.1673 129.206 523.389 131.298 -40.8751 119.089 -1259.85 ENERGY: 1696300 6342.5709 12282.4718 5056.4178 235.9029 -113561.8681 1356.5715 2.6954 0.0000 35180.8558 -53104.3820 308.2328 -88285.2378 -52918.5530 308.4984 -11753.3318 465.2143 456316.9829 5.1566 8.2938 LDB: ============= START OF LOAD BALANCING ============== 39515.5 LDB: TIME 39515.5 LOAD: AVG 1.5282 MAX 1.56791 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24779 LDB: TIME 39515.5 LOAD: AVG 1.5282 MAX 1.56791 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24779 LDB: ============== END OF LOAD BALANCING =============== 39515.5 SMD 1696400 -24.381 -3.93774 -13.1495 0 -0 108.632 PRESSURE: 1696400 -11727.1 415.786 -26.5065 415.786 -11869.3 173.034 -40.5716 165.278 -14049.6 GPRESSURE: 1696400 529.755 150.27 -10.1556 235.85 149.482 174.648 147.632 86.063 -1953.36 PRESSAVG: 1696400 718.027 139.575 24.7626 139.575 460.579 229.296 7.69289 224.208 -1187.66 GPRESSAVG: 1696400 714.032 146.591 32.3941 136.369 456.703 228.72 0.538977 223.84 -1189.11 ENERGY: 1696400 6472.1353 12331.3770 5000.9117 252.0538 -113348.8335 1125.3039 2.9948 0.0000 35042.7521 -53121.3049 307.0228 -88164.0570 -52938.1477 308.5283 -12548.6528 -424.7081 456819.3890 -3.0183 -6.1246 SMD 1696500 -24.9093 -4.11098 -13.3645 0 -0 123.5 PRESSURE: 1696500 -11802.7 213.688 105.792 213.688 -11804.7 159.763 90.9826 153.384 -13768.6 GPRESSURE: 1696500 553.675 50.9809 -85.8643 36.4436 434.066 -114.14 182.456 118.638 -1307.46 PRESSAVG: 1696500 761.484 82.7317 9.59158 82.7317 472.006 207.673 -1.52427 200.55 -1260.28 GPRESSAVG: 1696500 758.879 75.526 5.58538 86.6143 470.265 197.317 -1.01065 209.864 -1257.71 ENERGY: 1696500 6383.5101 12262.1152 5003.3242 242.6443 -113432.0238 1242.0476 4.9380 0.0000 35111.3454 -53182.0990 307.6238 -88293.4444 -52997.4167 308.0443 -12458.6437 -106.5737 455880.7084 -8.9298 -9.5239 SMD 1696600 -24.2838 -3.85242 -12.8642 0 -0 88.6675 PRESSURE: 1696600 -12011.5 58.7964 -19.4164 58.7964 -12152.3 184.005 -41.6665 174.512 -13560.4 GPRESSURE: 1696600 542.551 -39.5585 110.412 220.445 399.766 36.5313 -43.6905 -50.7672 -1196.41 PRESSAVG: 1696600 665.671 -26.6055 68.9996 -26.6055 441.191 158.636 51.2953 150.321 -1081.49 GPRESSAVG: 1696600 670.776 -31.3064 74.0411 -30.5542 443.493 167.981 49.548 143.913 -1081.38 ENERGY: 1696600 6354.8822 12228.8370 4996.3573 252.3018 -113502.7605 1203.8726 4.1175 0.0000 35294.9173 -53167.4749 309.2321 -88462.3922 -52981.4108 308.9329 -12574.7502 -84.6990 454896.9800 8.4559 10.9616 SMD 1696700 -23.7414 -3.41272 -12.3114 0 -0 50.1935 PRESSURE: 1696700 -11706 183.696 68.5063 183.696 -11804.9 467.677 41.3171 450.073 -13436.1 GPRESSURE: 1696700 491.832 226.335 -78.222 175.834 416.523 160.463 21.153 253.58 -1339.16 PRESSAVG: 1696700 643.648 134.698 82.7894 134.698 377.39 191.855 58.0541 176.377 -1036.22 GPRESSAVG: 1696700 640.759 142.127 79.7525 133.755 370.112 189.529 66.7215 173.82 -1035.58 ENERGY: 1696700 6413.3884 12213.3589 5033.8148 231.1239 -113308.8266 1072.5169 3.9704 0.0000 35130.8750 -53209.7782 307.7949 -88340.6532 -53023.2763 308.1557 -12315.6575 -143.6001 455512.1222 -5.0622 -8.2363 SMD 1696800 -23.4749 -3.48232 -12.7002 0 -0 77.1364 PRESSURE: 1696800 -10809.7 382.422 135.664 382.422 -11507 423.382 122.882 409.554 -13778.1 GPRESSURE: 1696800 1153.32 336 -111.334 283.974 614.724 262.745 -81.5648 184.666 -1309.95 PRESSAVG: 1696800 869.533 60.649 80.4875 60.649 425.586 234.196 60.2638 216.644 -1254.11 GPRESSAVG: 1696800 866.401 63.1332 77.0632 53.6105 428.032 232.002 61.0151 222.631 -1255.36 ENERGY: 1696800 6380.1024 12383.1228 4979.3141 251.9409 -113729.7934 1365.1711 3.1090 0.0000 35078.5758 -53288.4573 307.3367 -88367.0331 -53104.9409 308.5804 -12031.6135 152.6994 454388.1261 13.6687 13.0253 SMD 1696900 -24.067 -3.11586 -13.0297 0 -0 99.9604 PRESSURE: 1696900 -10755 76.9086 -140.544 76.9086 -11326 -13.3206 -155.358 -40.0231 -13226.9 GPRESSURE: 1696900 1360.49 144.459 84.1909 69.6759 781.52 -235.489 -91.0242 -160.463 -964.096 PRESSAVG: 1696900 918.241 60.8708 15.4193 60.8708 416.068 116.535 2.27284 98.5884 -1268.39 GPRESSAVG: 1696900 915.33 55.7762 19.784 59.9723 420.61 113.871 -1.81219 98.0424 -1265.16 ENERGY: 1696900 6274.0337 12254.3406 5052.2940 243.8357 -113745.0036 1291.8186 3.9321 0.0000 35184.6549 -53440.0941 308.2661 -88624.7490 -53253.8900 307.6117 -11769.2936 392.6368 454255.5074 21.9716 23.5921 SMD 1697000 -24.3471 -2.84168 -13.3146 0 -0 119.684 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1697000 -11854.4 -132.46 289.145 -132.46 -11844.9 100.633 286.668 80.8625 -13709.3 GPRESSURE: 1697000 325.332 -205.68 390.205 -21.0771 85.0362 42.6576 316.915 9.11216 -1358.83 PRESSAVG: 1697000 803.346 36.5581 163.372 36.5581 430.034 100.239 153.536 75.5682 -1173.99 GPRESSAVG: 1697000 812.111 30.3138 162.43 43.3254 420.31 101.988 149.559 61.3957 -1174.59 TIMING: 1697000 CPU: 39487.4, 0.0233739/step Wall: 39487.4, 0.0233739/step, 27.9383 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1697000 6338.9849 12240.2753 5028.1512 270.3046 -113182.2298 958.4804 4.1961 0.0000 34965.5650 -53376.2722 306.3465 -88341.8372 -53188.9339 307.2796 -12469.5134 -316.1536 456192.7466 19.7952 19.2772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1697000 WRITING COORDINATES TO DCD FILE AT STEP 1697000 WRITING COORDINATES TO RESTART FILE AT STEP 1697000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1697000 FINISHED WRITING RESTART VELOCITIES SMD 1697100 -23.8721 -2.7641 -12.5387 0 -0 65.7086 PRESSURE: 1697100 -11120.4 -0.137096 555.752 -0.137096 -11420.1 313.102 552.538 288.952 -13244.3 GPRESSURE: 1697100 1014.49 58.9393 170.385 66.6734 856.367 272.145 177.788 380.892 -1083.16 PRESSAVG: 1697100 804.904 133.609 140.283 133.609 555.479 50.8827 137.564 29.379 -1204.52 GPRESSAVG: 1697100 808.726 136.283 139.541 137.563 564.327 57.7237 128.692 36.3415 -1211.53 ENERGY: 1697100 6346.7856 12372.7990 5034.8818 252.1248 -113729.0983 1454.0760 3.9334 0.0000 34980.6914 -53283.8062 306.4791 -88264.4976 -53094.2645 307.6772 -11928.2793 262.5655 454683.5191 51.9535 53.8409 SMD 1697200 -23.6294 -3.13968 -12.5355 0 -0 65.4153 PRESSURE: 1697200 -11390.7 187.857 319.547 187.857 -11733.7 417.853 316.308 396.785 -13293.5 GPRESSURE: 1697200 792.13 52.3384 84.8042 273.376 593.295 140.41 -131.955 333.66 -959.556 PRESSAVG: 1697200 725.086 142.654 54.3746 142.654 481.589 192.25 51.1283 172.349 -1396.7 GPRESSAVG: 1697200 721.109 145.757 49.591 140.206 480.32 187.088 53.0497 182.423 -1388.06 ENERGY: 1697200 6338.3437 12245.2604 5025.6177 243.0115 -113181.1243 1087.7734 2.1072 0.0000 34889.9706 -53349.0398 305.6842 -88239.0104 -53166.2065 307.9561 -12139.2957 141.9562 455513.2773 -63.3433 -62.2101 SMD 1697300 -23.6311 -3.83191 -11.9894 0 -0 27.4057 PRESSURE: 1697300 -11728.4 -110.102 211.71 -110.102 -12067.8 370.364 200.811 358.689 -13481.6 GPRESSURE: 1697300 487.204 -122.568 111.873 28.7859 482.719 254.316 105.432 155.904 -1280.66 PRESSAVG: 1697300 784.267 213.879 49.0717 213.879 414.276 59.7512 42.4009 42.9137 -1187.47 GPRESSAVG: 1697300 785.607 215.347 50.0823 213.893 422.146 53.562 46.436 45.6085 -1190.24 ENERGY: 1697300 6432.9867 12228.4332 4936.2454 249.5194 -113392.2721 1322.9048 1.9838 0.0000 34963.9135 -53256.2853 306.3321 -88220.1988 -53067.2660 307.2581 -12425.9267 -103.5805 454843.1357 3.6900 5.8383 SMD 1697400 -23.5227 -4.25679 -12.0231 0 -0 29.6762 PRESSURE: 1697400 -11291.9 -302.696 -43.492 -302.696 -12027.9 178.447 -50.0789 167.943 -13533.2 GPRESSURE: 1697400 985.487 24.7105 97.9367 49.8807 398.061 251.747 146.782 216.091 -1435.46 PRESSAVG: 1697400 779.093 117.724 20.9538 117.724 363.773 125.877 13.0355 114.257 -1179.84 GPRESSAVG: 1697400 776.122 109.096 22.9835 117.983 358.314 127.979 18.1553 101.319 -1188.05 ENERGY: 1697400 6404.7479 12235.2797 5025.7071 254.7543 -113395.0255 1287.9024 2.0864 0.0000 34950.2647 -53234.2831 306.2125 -88184.5477 -53050.5336 307.5820 -12284.2946 -17.3040 455805.1654 -12.3264 -17.8701 SMD 1697500 -22.8312 -4.42001 -12.025 0 -0 29.7384 PRESSURE: 1697500 -11372.5 -406.993 -64.8304 -406.993 -11700.5 -94.4222 -66.0549 -112.485 -13127.1 GPRESSURE: 1697500 809.029 -18.6411 8.44654 -5.08122 734.128 -33.2991 65.0043 -175.599 -1094.45 PRESSAVG: 1697500 761.268 87.4539 -10.3096 87.4539 477.705 112.772 -13.2227 99.715 -1229.59 GPRESSAVG: 1697500 763.983 98.8337 -5.81398 93.1583 474.21 109.773 -24.0999 118.348 -1227.08 ENERGY: 1697500 6255.4526 12150.3844 5043.8516 236.5687 -113748.3203 1479.5501 1.7096 0.0000 35293.5766 -53287.2266 309.2204 -88580.8032 -53095.1758 308.2954 -12066.6965 149.5698 455557.6233 3.1279 3.7035 SMD 1697600 -23.1233 -4.28148 -12.03 0 -0 30.0127 PRESSURE: 1697600 -11095.2 432.321 -439.21 432.321 -11284.4 205.839 -446.803 189.971 -12856.1 GPRESSURE: 1697600 1066.49 165.815 -288.243 349.847 717.705 184.038 -222.779 71.9949 -912.13 PRESSAVG: 1697600 797.153 50.9254 -131.976 50.9254 395.244 26.539 -141.847 9.81767 -1242.35 GPRESSAVG: 1697600 797.843 43.5534 -138.879 49.302 393.583 29.2261 -126.328 -4.87125 -1239.16 ENERGY: 1697600 6359.8357 12195.5528 4983.4447 253.8106 -113795.6316 1555.6001 3.2909 0.0000 35183.1402 -53260.9566 308.2528 -88444.0968 -53077.9126 309.2164 -11745.2597 290.6894 456695.9918 -16.6497 -15.9116 SMD 1697700 -23.0173 -4.2672 -12.0316 0 -0 30.0571 PRESSURE: 1697700 -11823.5 -28.3729 -130.085 -28.3729 -11870.6 35.2369 -132.27 22.5402 -13534.3 GPRESSURE: 1697700 490.118 -1.20488 -55.7903 -79.2656 200.167 84.0164 122.015 20.5011 -1564.02 PRESSAVG: 1697700 690.878 47.5808 -76.9492 47.5808 405.255 59.0717 -80.6844 42.4963 -1085.05 GPRESSAVG: 1697700 690.706 52.4345 -75.1879 47.35 402.375 58.1244 -80.6759 44.9451 -1083.57 ENERGY: 1697700 6333.7462 12087.2164 5016.5040 254.0193 -113298.0013 1253.3630 2.3480 0.0000 35070.1703 -53280.6342 307.2630 -88350.8045 -53091.0037 307.6773 -12409.4461 -291.2433 457569.7292 3.6960 3.1717 SMD 1697800 -22.9839 -3.9852 -12.3553 0 -0 52.4789 PRESSURE: 1697800 -11549.7 126.773 88.8284 126.773 -10977.2 1.07338 98.8343 -16.2211 -13082.9 GPRESSURE: 1697800 852.835 21.1438 -195.247 -2.25119 813.714 182.548 80.047 -41.4079 -1051.41 PRESSAVG: 1697800 706.941 -20.796 -19.0416 -20.796 513.59 101.506 -17.3543 85.3652 -1153.79 GPRESSAVG: 1697800 710.056 -26.3158 -24.7914 -22.2304 511.483 105.833 -20.8632 83.9155 -1151.88 ENERGY: 1697800 6285.2277 12288.0461 4977.8318 237.2230 -113955.4437 1631.1137 2.8334 0.0000 35282.1403 -53251.0277 309.1202 -88533.1680 -53061.1576 308.6807 -11869.9272 205.0461 456651.9709 22.2469 23.2199 SMD 1697900 -23.5455 -4.28402 -12.8586 0 -0 87.3802 PRESSURE: 1697900 -11651.6 261.127 276.215 261.127 -11465.1 -331.126 287.768 -347.485 -13848.6 GPRESSURE: 1697900 411.798 -92.0252 137.522 -125.156 501.945 -187.028 219.202 -294.18 -1440.42 PRESSAVG: 1697900 738.716 -75.1636 22.2456 -75.1636 512.762 6.50519 32.7454 -6.24694 -1258.53 GPRESSAVG: 1697900 734.391 -76.3748 27.2705 -73.2781 523.319 13.974 29.3184 -9.99152 -1258.46 ENERGY: 1697900 6381.3217 12192.1857 4993.8442 251.2675 -113740.1382 1395.3741 3.3259 0.0000 35386.6164 -53136.2027 310.0355 -88522.8191 -52944.2116 309.3064 -12321.7824 -175.5594 456845.3430 -2.3514 -0.2491 SMD 1698000 -23.7918 -4.83804 -12.7944 0 -0 82.8498 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1698000 -11066.6 -25.142 214.925 -25.142 -11418.3 -30.7879 221.048 -51.8556 -13426.1 GPRESSURE: 1698000 1226.96 -184.075 250.646 -2.98209 679.793 130.428 254.121 28.3098 -884.85 PRESSAVG: 1698000 786.594 -2.4601 26.1846 -2.4601 405.641 -26.4519 41.8908 -43.3549 -1246.64 GPRESSAVG: 1698000 791.404 9.91188 36.8476 -1.44539 402.269 -32.4732 38.0715 -32.8856 -1241.61 TIMING: 1698000 CPU: 39510.7, 0.0232904/step Wall: 39510.7, 0.0232904/step, 27.832 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1698000 6424.3231 12231.6895 5028.4112 232.8401 -113667.7574 1456.8324 3.0201 0.0000 35164.2954 -53126.3455 308.0877 -88290.6409 -52948.6118 308.2156 -11970.3142 340.6349 455940.3282 -18.1365 -15.9796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1698000 WRITING COORDINATES TO DCD FILE AT STEP 1698000 WRITING COORDINATES TO RESTART FILE AT STEP 1698000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1698000 FINISHED WRITING RESTART VELOCITIES SMD 1698100 -23.6121 -4.44916 -12.4428 0 -0 58.3505 PRESSURE: 1698100 -11577.9 -300.866 66.7677 -300.866 -11835.8 -122.312 87.148 -141.584 -13717.6 GPRESSURE: 1698100 939.309 -23.7505 186.672 -25.3909 295.698 -92.2004 230.433 -91.2196 -1455.68 PRESSAVG: 1698100 859.418 87.1901 -41.9792 87.1901 404.087 81.1183 -29.8708 61.0629 -1240.55 GPRESSAVG: 1698100 850.371 78.8095 -50.5833 90.5182 402.633 73.9046 -27.5114 69.3986 -1243.69 ENERGY: 1698100 6376.4221 12250.6865 5075.3090 241.2442 -113638.4543 1297.8487 3.1860 0.0000 35303.7673 -53089.9905 309.3097 -88393.7578 -52905.8507 309.0686 -12377.1146 -73.5562 456904.4802 7.6530 3.1049 SMD 1698200 -23.4834 -4.41258 -12.2746 0 -0 46.5898 PRESSURE: 1698200 -11759.6 -222.287 -134.076 -222.287 -11931.2 248.939 -128.56 228.589 -13626.5 GPRESSURE: 1698200 761.784 19.595 239.993 26.6986 300.854 153.921 9.51838 59.8771 -1593.1 PRESSAVG: 1698200 722.51 3.57237 51.6706 3.57237 468.195 26.7725 61.6706 6.5603 -1185.37 GPRESSAVG: 1698200 724.855 8.56779 58.0419 -0.3659 466.384 29.8142 59.7206 -9.27582 -1186.8 ENERGY: 1698200 6484.9503 12249.2314 5062.3867 246.8124 -113622.7990 1401.7717 2.2354 0.0000 35081.2368 -53094.1744 307.3600 -88175.4111 -52910.3883 308.5955 -12439.1049 -176.8208 456906.9109 1.7802 1.4812 SMD 1698300 -23.3066 -4.38374 -11.8344 0 -0 15.9411 PRESSURE: 1698300 -11651.9 131.566 -114.66 131.566 -11254.1 124.16 -108.56 103.687 -13354 GPRESSURE: 1698300 848.632 140.714 75.4229 76.4347 816.334 126.881 -184.649 195.587 -1257.07 PRESSAVG: 1698300 721.021 -1.2731 3.38399 -1.2731 611.219 50.0596 9.06704 27.6538 -1266.86 GPRESSAVG: 1698300 726.442 -1.23114 -7.17533 2.73451 613.039 51.7087 10.6664 25.2624 -1272.08 ENERGY: 1698300 6497.7359 12189.0087 5053.4870 239.4304 -113610.6443 1477.5320 3.1059 0.0000 35075.5785 -53074.7659 307.3104 -88150.3443 -52891.4510 309.0784 -12086.6897 135.9649 456819.1327 21.7924 22.4680 SMD 1698400 -23.5416 -4.3988 -11.9319 0 -0 22.6419 PRESSURE: 1698400 -11414.1 104.397 297.457 104.397 -11582.1 257.623 317.004 232.036 -14047.5 GPRESSURE: 1698400 633.841 -38.6623 174.428 156.393 488.655 163.929 173.577 43.1947 -1856.53 PRESSAVG: 1698400 691.249 7.60814 101.534 7.60814 455.882 191.097 117.696 166.688 -1191.85 GPRESSAVG: 1698400 680.726 -3.93402 100.425 2.3852 455.219 192.42 121.135 170.936 -1189.23 ENERGY: 1698400 6377.2156 12267.0414 5043.0284 268.0503 -113586.4492 1260.5146 4.0412 0.0000 35196.6292 -53169.9284 308.3710 -88366.5577 -52980.1364 308.3872 -12347.8903 -244.6781 457443.9254 -14.9073 -17.7627 SMD 1698500 -23.2222 -4.12786 -12.4425 0 -0 58.0512 PRESSURE: 1698500 -10740.7 182.891 177.038 182.891 -10632.6 210.138 194.914 191.904 -12774.2 GPRESSURE: 1698500 1352.71 25.3396 152.106 272.004 1347.29 151.023 234.082 25.5538 -503.173 PRESSAVG: 1698500 672.43 13.4261 38.0589 13.4261 536.396 148.351 58.4109 124.622 -1156.22 GPRESSAVG: 1698500 677.242 22.6295 33.5562 7.81849 533.666 149.536 62.284 118.918 -1146.93 ENERGY: 1698500 6322.2685 12190.1916 5018.2582 274.5576 -113968.8220 1646.0340 2.8208 0.0000 35216.5211 -53298.1702 308.5453 -88514.6913 -53113.7315 308.0595 -11382.4980 732.2751 455734.0340 17.5369 21.3273 SMD 1698600 -23.1332 -3.79961 -12.248 0 -0 44.4689 PRESSURE: 1698600 -11621.1 -128.258 -186.51 -128.258 -11254.9 -96.7305 -170.519 -111.627 -13525.9 GPRESSURE: 1698600 551.796 -74.4694 -200.17 55.5908 528.047 -167.834 -138.687 -97.2438 -1319.5 PRESSAVG: 1698600 658.812 81.5259 130.697 81.5259 521.518 155.051 146.587 140.632 -1188.44 GPRESSAVG: 1698600 664.455 79.8655 131.131 85.9873 524.748 159.665 146.165 149.376 -1194.44 ENERGY: 1698600 6396.2266 12150.1982 5001.7443 257.8428 -113342.1808 1061.8342 4.5924 0.0000 35206.0514 -53263.6909 308.4535 -88469.7423 -53080.6372 308.2218 -12133.9652 -79.8842 457099.0422 -2.7039 -1.7440 SMD 1698700 -23.7171 -3.50506 -12.336 0 -0 50.5116 PRESSURE: 1698700 -11402.4 -157.2 -243.144 -157.2 -11526.6 -26.3776 -230.31 -35.4988 -13511.3 GPRESSURE: 1698700 747.725 -81.3445 -106.269 -54.6079 265.976 87.1452 -99.9743 149.383 -1039.57 PRESSAVG: 1698700 616.089 7.59091 -45.4605 7.59091 598.367 50.7812 -32.508 38.0297 -1273.48 GPRESSAVG: 1698700 605.952 10.6502 -37.7779 -2.49593 597.514 46.906 -36.8594 40.932 -1271.76 ENERGY: 1698700 6454.4502 12155.7480 5011.0979 237.4578 -113558.7471 1275.3792 2.2580 0.0000 35079.1502 -53343.2058 307.3417 -88422.3559 -53160.1918 307.6839 -12146.7621 -8.6234 456687.3962 -19.6747 -22.7639 SMD 1698800 -24.0551 -3.4778 -12.0707 0 -0 32.0058 PRESSURE: 1698800 -11945.2 141.474 266.671 141.474 -11640.5 425.068 270.264 413.49 -13716.5 GPRESSURE: 1698800 328.717 -51.5176 159.237 33.4202 477.285 211.043 369.493 429.911 -1507.07 PRESSAVG: 1698800 591.009 97.1343 57.2449 97.1343 528.295 142.462 66.0662 131.284 -1152.39 GPRESSAVG: 1698800 599.159 81.0944 61.0007 118.21 536.256 143.718 60.8439 123.16 -1158.74 ENERGY: 1698800 6407.9384 12405.9330 5017.2974 253.2521 -113677.8995 1326.3189 3.1025 0.0000 34877.0998 -53386.9574 305.5715 -88264.0572 -53199.5902 307.9759 -12434.0578 -233.6889 455710.7574 -11.0290 -7.7735 SMD 1698900 -23.8697 -3.15984 -12.2019 0 -0 41.0581 PRESSURE: 1698900 -11741.1 80.6626 -231.874 80.6626 -11750.3 166.409 -223.081 155.019 -14193.8 GPRESSURE: 1698900 409.379 -21.7767 -117.393 121.905 347.185 60.7074 -79.1671 7.6145 -1928.07 PRESSAVG: 1698900 687.609 40.4803 43.6065 40.4803 546.312 220.775 48.3265 209.775 -1223.13 GPRESSAVG: 1698900 688.378 47.1945 43.6797 27.3827 550.199 217.679 49.7671 207.028 -1227.68 ENERGY: 1698900 6410.0522 12194.0500 4983.7927 231.0800 -113164.8529 951.9666 1.7750 0.0000 34974.0577 -53418.0787 306.4209 -88392.1364 -53232.8334 307.7458 -12561.7297 -390.5031 456562.3328 3.5977 3.6319 SMD 1699000 -23.0466 -3.93087 -12.6095 0 -0 69.302 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1699000 -11366.3 334.568 -63.1502 334.568 -11534.6 386.704 -43.4645 370.73 -13008.2 GPRESSURE: 1699000 773.758 75.3139 -83.3396 180.644 561.896 210.757 -7.58069 152.956 -943.058 PRESSAVG: 1699000 655.002 20.1245 15.5831 20.1245 513.386 113.919 29.3413 100.268 -1193.57 GPRESSAVG: 1699000 649.835 27.5878 10.0695 8.30264 503.102 122.414 31.9147 92.5869 -1181.44 TIMING: 1699000 CPU: 39534.2, 0.0234629/step Wall: 39534.2, 0.0234629/step, 28.0316 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1699000 6191.9849 12420.1533 4977.8461 235.7885 -113613.9467 1311.4257 2.2044 0.0000 35093.7409 -53380.8028 307.4695 -88474.5437 -53193.5197 307.3117 -11969.7203 130.8652 455895.8963 -8.3941 -9.5001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1699000 WRITING COORDINATES TO DCD FILE AT STEP 1699000 WRITING COORDINATES TO RESTART FILE AT STEP 1699000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1699000 FINISHED WRITING RESTART VELOCITIES SMD 1699100 -23.1736 -4.12123 -12.3392 0 -0 50.4568 PRESSURE: 1699100 -11575.7 117.401 -217.326 117.401 -11985.1 291.775 -207.345 273.735 -13359.6 GPRESSURE: 1699100 747.52 -116.574 -188.308 92.4305 251.841 85.5562 -18.5441 221.287 -1236.69 PRESSAVG: 1699100 712.516 67.4356 72.7195 67.4356 431.439 39.4904 86.077 20.5816 -1174.49 GPRESSAVG: 1699100 715.023 54.0873 71.4947 81.0387 437.672 22.952 81.1575 28.2894 -1179.7 ENERGY: 1699100 6395.7655 12085.0296 4988.1386 262.8541 -113714.9399 1348.7962 3.0860 0.0000 35201.6952 -53429.5747 308.4154 -88631.2699 -53244.8758 307.6626 -12306.8024 -79.1108 456975.1192 -10.1780 -9.0002 SMD 1699200 -23.3203 -3.76864 -12.5885 0 -0 67.7086 PRESSURE: 1699200 -11878 147.98 6.29776 147.98 -11735.6 586.486 14.0657 566.787 -13287.7 GPRESSURE: 1699200 526.289 -31.6202 155.803 -2.66957 324.841 299.591 29.7367 254.801 -1216.57 PRESSAVG: 1699200 724.223 12.3435 24.3098 12.3435 504.621 145.083 34.066 123.975 -1126.58 GPRESSAVG: 1699200 725.789 10.9841 28.6494 12.7978 500.317 151.374 41.7529 119.178 -1122.03 ENERGY: 1699200 6403.0908 12194.8230 4982.5042 245.6528 -113489.0791 1018.4880 2.4576 0.0000 35285.4401 -53356.6226 309.1491 -88642.0627 -53168.3157 308.2499 -12300.4489 -121.8121 457523.6031 34.0885 34.6918 SMD 1699300 -23.4383 -3.53582 -13.0457 0 -0 99.4045 PRESSURE: 1699300 -11170.1 270.878 143.746 270.878 -11865 373.041 145.562 351.914 -13261.4 GPRESSURE: 1699300 769.233 102.027 151.232 9.35953 321.116 183.412 248.892 138.417 -1288.38 PRESSAVG: 1699300 701.493 137.379 73.4469 137.379 468.788 123.015 75.126 103.245 -1101.55 GPRESSAVG: 1699300 700.772 150.747 72.6945 136.494 465.879 118.343 74.1615 111.532 -1110 ENERGY: 1699300 6369.1398 12119.4529 4971.1241 243.7346 -113547.0948 1366.3170 2.4358 0.0000 35158.9136 -53315.9769 308.0405 -88474.8905 -53131.9183 307.8256 -12098.8358 -66.0098 457382.2336 22.9094 18.8842 SMD 1699400 -23.4299 -3.54456 -13.2438 0 -0 113.096 PRESSURE: 1699400 -11594.7 366.111 30.2403 366.111 -11943.8 176.396 26.663 151.199 -13082.8 GPRESSURE: 1699400 719.691 236.315 58.1679 236.168 451.704 11.6707 21.099 -72.2598 -1163.21 PRESSAVG: 1699400 628.114 119.288 149.892 119.288 448.193 59.4181 150.921 38.8552 -1192.37 GPRESSAVG: 1699400 627.417 113.94 149.585 123.482 457.725 62.8815 146.964 37.8908 -1190.98 ENERGY: 1699400 6413.0021 12087.9620 4984.4958 264.4651 -113435.6380 1292.7501 2.8372 0.0000 35232.4354 -53157.6903 308.6847 -88390.1257 -52973.3455 307.5012 -12207.1267 2.7273 457265.5422 -38.6868 -35.2802 SMD 1699500 -23.2644 -2.76272 -13.9686 0 -0 163.388 PRESSURE: 1699500 -11798 -190.962 307.749 -190.962 -11669.1 457.309 310.355 429.878 -13287.9 GPRESSURE: 1699500 256.417 -71.9592 100.367 56.3911 501.35 337.938 115.091 202.081 -1364.82 PRESSAVG: 1699500 682.986 121.704 147.849 121.704 514.044 65.9371 148.942 39.2033 -1149.15 GPRESSAVG: 1699500 681.892 124.393 143.957 122.994 503.273 66.2871 164.138 47.8864 -1147.94 ENERGY: 1699500 6424.0711 12267.9691 5017.2081 257.4800 -113090.1208 864.9763 2.9863 0.0000 35137.0647 -53118.3651 307.8491 -88255.4298 -52927.1302 308.0810 -12251.6634 -202.3509 457401.8313 15.9611 12.4069 SMD 1699600 -23.2076 -2.39534 -14.3996 0 -0 193.261 PRESSURE: 1699600 -11661.9 63.4306 67.5271 63.4306 -12039.8 139.204 69.9786 114.212 -13798.2 GPRESSURE: 1699600 471.156 70.4449 29.4929 90.5822 178.739 -14.4855 3.28369 51.4872 -1568.6 PRESSAVG: 1699600 655.395 36.9139 76.9987 36.9139 490.096 70.6438 79.9555 45.4367 -1079.71 GPRESSAVG: 1699600 652.427 27.4654 96.2584 33.8142 494.728 72.1108 57.8548 40.104 -1076.53 ENERGY: 1699600 6530.2156 12156.7190 5025.3297 231.7707 -113389.8604 1214.4491 3.9311 0.0000 35107.8972 -53119.5480 307.5936 -88227.4452 -52936.1832 307.9193 -12499.9696 -306.2356 458124.4459 21.9272 23.5410 SMD 1699700 -23.297 -2.17373 -13.9579 0 -0 162.504 PRESSURE: 1699700 -11202.7 355.635 230.053 355.635 -11253.4 635.572 225.533 611.882 -12781.1 GPRESSURE: 1699700 1344.82 152.809 45.077 115.118 872.853 499.947 128.886 88.2787 -604.155 PRESSAVG: 1699700 613.856 110.266 145.238 110.266 458.331 102.412 146.582 79.059 -1094.6 GPRESSAVG: 1699700 623.348 118.787 126.032 107.963 456.107 108.206 158.436 74.3875 -1088.49 ENERGY: 1699700 6406.9768 12268.3686 5043.7921 245.7884 -113938.6885 1594.3840 4.3633 0.0000 35292.9397 -53082.0756 309.2148 -88375.0153 -52895.9345 308.4720 -11745.7361 537.8390 456268.8814 -7.4715 -3.0115 SMD 1699800 -23.3866 -2.35271 -13.3231 0 -0 118.331 PRESSURE: 1699800 -12045.3 98.3981 184.076 98.3981 -12045.9 -100.363 178.722 -127.042 -13370.8 GPRESSURE: 1699800 243.634 110.716 -74.6329 292.126 215.978 -146.636 55.5813 -35.9632 -1428.77 PRESSAVG: 1699800 637.881 97.5089 22.3462 97.5089 314.259 233.702 19.339 208.333 -929.88 GPRESSAVG: 1699800 633.365 96.2679 15.0018 93.7046 319.8 218.762 25.6357 218.326 -943.726 ENERGY: 1699800 6362.9083 12099.4819 4997.3915 259.5934 -113531.7104 1397.7767 3.3079 0.0000 35324.1518 -53087.0989 309.4882 -88411.2507 -52901.5058 309.7120 -12487.3490 -323.0515 457024.6952 7.4203 3.1464 SMD 1699900 -23.842 -2.75588 -12.6074 0 -0 68.5351 PRESSURE: 1699900 -11414.9 232.868 489.607 232.868 -11955 -142.044 479.734 -170.502 -12912.1 GPRESSURE: 1699900 694.391 182.78 94.8094 129.069 393.619 29.1953 213.662 3.51335 -878.223 PRESSAVG: 1699900 710.646 13.2986 69.8244 13.2986 310.881 108.392 66.3686 82.9846 -973.414 GPRESSAVG: 1699900 716.553 29.0193 77.3422 16.7297 312.212 113.672 46.9733 79.9672 -974.477 ENERGY: 1699900 6317.2046 12296.9148 5022.1797 260.2494 -113662.4588 1344.6956 3.4630 0.0000 35313.9578 -53103.7939 309.3989 -88417.7516 -52917.6097 309.2842 -12093.9848 69.9291 456789.6644 16.0377 18.0961 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1700000 -23.9794 -3.16744 -12.8077 0 -0 82.3823 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1700000 -11633.4 -49.5556 11.7208 -49.5556 -11835.9 118.537 4.46798 98.1894 -13042.1 GPRESSURE: 1700000 652.02 -37.2363 -2.40319 46.0298 350.202 253.908 101.098 65.9366 -1154.21 PRESSAVG: 1700000 700.732 5.90564 27.9317 5.90564 402.264 -9.27941 18.9568 -34.9559 -1060.39 GPRESSAVG: 1700000 698.702 -7.59972 33.984 6.60682 402.359 2.40108 26.1142 -34.2467 -1058.59 TIMING: 1700000 CPU: 39557.6, 0.0234165/step Wall: 39557.6, 0.0234165/step, 27.9698 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700000 6335.0085 12300.7998 5036.0560 244.3521 -113684.8610 1488.3119 2.5646 0.0000 35267.4474 -53010.3207 308.9914 -88277.7681 -52823.9632 309.1645 -12170.4903 -50.6632 457724.2533 14.2021 14.1570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700000 WRITING COORDINATES TO DCD FILE AT STEP 1700000 WRITING COORDINATES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART VELOCITIES SMD 1700100 -23.8454 -3.47491 -12.8021 0 -0 81.9259 PRESSURE: 1700100 -11324.3 -144.593 -36.37 -144.593 -12086.7 -32.4451 -42.3793 -45.5335 -13144.8 GPRESSURE: 1700100 829.692 -218.957 35.3421 -182.389 361.419 -90.9158 107.079 -49.6295 -1032.56 PRESSAVG: 1700100 708.528 -109.915 41.2545 -109.915 410.286 43.574 37.9453 29.04 -1113.06 GPRESSAVG: 1700100 705.719 -109.701 34.8587 -115.612 413.332 40.2588 47.7807 23.1886 -1105.15 ENERGY: 1700100 6410.1309 12281.5991 5048.3286 242.4509 -113525.1891 1377.5303 3.3422 0.0000 35227.5342 -52934.2730 308.6417 -88161.8071 -52751.6716 309.6579 -12185.2683 52.8519 458342.3469 1.9174 4.6342 SMD 1700200 -23.5391 -3.60322 -12.5966 0 -0 67.5731 PRESSURE: 1700200 -10860.2 -29.5386 271.985 -29.5386 -11631.4 46.3604 270.611 31.0657 -12834.5 GPRESSURE: 1700200 1444.32 107.993 223.278 -72.2332 1000.64 -42.038 174.45 140.031 -495.04 PRESSAVG: 1700200 703.681 -81.2382 21.596 -81.2382 390.852 94.6466 16.2541 83.1733 -1109.85 GPRESSAVG: 1700200 708.586 -72.9311 28.0634 -77.0488 388.017 89.924 9.94918 83.6393 -1113.12 ENERGY: 1700200 6371.1021 12282.0727 5011.5721 244.6396 -113436.6120 1365.1201 2.0098 0.0000 35239.9637 -52920.1318 308.7506 -88160.0955 -52736.9824 308.9478 -11775.3782 649.9739 456709.3235 -5.1062 -5.5044 LDB: ============= START OF LOAD BALANCING ============== 39606.6 LDB: ============== END OF LOAD BALANCING =============== 39606.6 SMD 1700300 -23.7004 -3.49791 -12.6075 0 -0 68.2645 PRESSURE: 1700300 -11981.4 -15.6868 -499.941 -15.6868 -12775.3 112.613 -508.152 99.0995 -13553.7 GPRESSURE: 1700300 502.041 -81.7551 -342.294 34.0545 -82.9876 206.285 -218.185 146.987 -1390.86 PRESSAVG: 1700300 815.706 37.703 68.9229 37.703 353.288 115.157 65.0131 100.549 -1043.26 GPRESSAVG: 1700300 814.16 33.0465 73.1816 37.0887 345.495 111.782 59.7051 103.112 -1044.8 ENERGY: 1700300 6422.5843 12360.9528 4995.3481 252.4175 -113533.8229 1308.0585 2.2713 0.0000 35335.7071 -52856.4833 309.5895 -88192.1904 -52672.7799 309.5743 -12770.1250 -323.9344 457277.3631 41.9115 38.2858 LDB: ============= START OF LOAD BALANCING ============== 39608.9 LDB: TIME 39608.9 LOAD: AVG 1.55155 MAX 1.61082 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26774 LDB: TIME 39608.9 LOAD: AVG 1.55155 MAX 1.61082 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26774 LDB: ============== END OF LOAD BALANCING =============== 39608.9 SMD 1700400 -23.4388 -3.15654 -12.3942 0 -0 53.374 PRESSURE: 1700400 -10968 -139.331 6.12467 -139.331 -11814.2 385.147 2.46162 374.148 -13161.3 GPRESSURE: 1700400 1004.5 -56.4205 -18.4232 -33.1903 458.746 190.589 -32.3697 216.712 -1221.75 PRESSAVG: 1700400 724.395 -89.5927 36.3018 -89.5927 388.827 179.503 34.2347 166.349 -1152.44 GPRESSAVG: 1700400 717.552 -88.5514 21.1077 -77.1727 389.684 178.351 46.8914 160.578 -1155.57 ENERGY: 1700400 6427.6020 12196.0241 5055.8627 244.5806 -113144.2682 1165.8201 1.8922 0.0000 35204.2233 -52848.2631 308.4375 -88052.4865 -52660.5793 309.3820 -11981.1654 80.4975 457255.4305 -13.0712 -16.1096 SMD 1700500 -23.3834 -2.92416 -12.4463 0 -0 56.9215 PRESSURE: 1700500 -10870.7 -34.7956 35.0167 -34.7956 -11205 24.3342 36.809 9.59626 -13023.8 GPRESSURE: 1700500 940.513 -84.7766 166.389 -37.1964 447.661 -51.8434 -18.5176 -66.099 -1152.04 PRESSAVG: 1700500 710.848 -42.232 59.0332 -42.232 379.087 50.2308 56.3275 41.6549 -1083.41 GPRESSAVG: 1700500 708.042 -53.0727 70.0505 -49.4634 378.515 58.1844 56.9888 38.1289 -1085.32 ENERGY: 1700500 6527.8068 12236.0535 5053.9613 250.9729 -113356.7733 1343.2020 2.2826 0.0000 35162.5422 -52779.9520 308.0723 -87942.4941 -52603.5112 309.3033 -11699.8376 78.7114 457485.6775 2.1762 0.4123 SMD 1700600 -23.7537 -3.34451 -12.4052 0 -0 54.0003 PRESSURE: 1700600 -11693.9 -7.39989 126.451 -7.39989 -11641.6 481.711 143.537 475.834 -13645.9 GPRESSURE: 1700600 314.57 29.9946 53.8251 -168.941 201.139 367.115 415.218 267.158 -1583.2 PRESSAVG: 1700600 701.412 -33.011 50.198 -33.011 397.488 -5.07549 57.4925 -16.3378 -1095.9 GPRESSAVG: 1700600 707.892 -30.4595 52.4768 -41.4428 399.449 -9.33467 48.7263 -4.42494 -1085.45 ENERGY: 1700600 6498.5518 12054.2391 5044.4749 265.9599 -113236.2092 1155.5478 2.3576 0.0000 35434.9013 -52780.1767 310.4586 -88215.0780 -52589.0772 309.1306 -12327.1288 -355.8304 459037.4820 0.9992 7.2981 SMD 1700700 -23.6591 -3.96994 -12.4477 0 -0 56.8845 PRESSURE: 1700700 -11237.6 -171.321 142.797 -171.321 -11161.3 389.56 158.258 380.232 -13233 GPRESSURE: 1700700 712.682 -161.509 168.63 57.5174 662.244 309.144 196.86 288.922 -1174.41 PRESSAVG: 1700700 733.589 -31.7592 50.5005 -31.7592 486.622 6.74719 69.215 -2.31286 -1182.51 GPRESSAVG: 1700700 736.43 -28.5716 41.2434 -21.8924 498.222 1.67791 64.8946 -4.92676 -1192.34 ENERGY: 1700700 6447.0611 12306.1802 5040.0287 242.2917 -113303.3174 1207.7226 1.6922 0.0000 35273.4017 -52784.9393 309.0436 -88058.3409 -52602.7505 309.0644 -11877.2882 66.8385 457823.8631 12.5671 14.1034 SMD 1700800 -23.5096 -4.4663 -12.5194 0 -0 61.7966 PRESSURE: 1700800 -11292.6 -228.08 -245.573 -228.08 -11898.4 156.908 -227.243 142.414 -13647.2 GPRESSURE: 1700800 888.199 49.7796 -62.6561 29.1511 231.256 158.14 -185.926 107.791 -1533.64 PRESSAVG: 1700800 855.601 -135.245 -19.4831 -135.245 434.691 78.3045 -5.28779 67.8759 -1260.11 GPRESSAVG: 1700800 848.795 -122.449 -12.7795 -131.923 432.365 92.7919 1.46986 63.5476 -1246.88 ENERGY: 1700800 6437.8562 12386.9353 5055.3727 248.0866 -113426.2582 1487.4770 1.8802 0.0000 35008.5255 -52800.1247 306.7229 -87808.6502 -52620.1551 309.2623 -12279.4013 -138.0608 456375.4080 10.0600 11.4279 SMD 1700900 -23.246 -4.74804 -12.2438 0 -0 42.5749 PRESSURE: 1700900 -11962.5 -350.048 9.22642 -350.048 -12272.9 23.719 25.0053 9.41821 -13803.3 GPRESSURE: 1700900 325.33 29.3001 138.271 -165.641 0.167499 63.4776 220.505 -83.5201 -1473.86 PRESSAVG: 1700900 734.499 -29.3716 133.451 -29.3716 419.017 -16.2669 152.18 -31.5428 -1238.43 GPRESSAVG: 1700900 741.894 -45.7444 128.325 -29.0668 415.747 -10.2549 149.38 -32.2608 -1244.83 ENERGY: 1700900 6417.6764 12290.7056 5032.3743 254.8069 -113072.4043 952.5927 1.6316 0.0000 35284.5480 -52838.0688 309.1413 -88122.6167 -52654.2900 308.9425 -12679.5728 -382.7874 458084.3742 -28.3050 -29.0614 SMD 1701000 -23.2819 -4.41365 -12.3103 0 -0 47.1267 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1701000 -11606 -99.5093 -27.0941 -99.5093 -12317.5 -227.252 -23.9383 -240.205 -13927.1 GPRESSURE: 1701000 512.247 41.3931 -157.04 191.166 376.558 -84.8768 -128.915 -71.8084 -1519 PRESSAVG: 1701000 688.182 -33.6482 13.0593 -33.6482 426.337 47.3153 20.3931 33.1735 -1133.38 GPRESSAVG: 1701000 681.082 -29.9342 11.7436 -47.3101 425.685 35.9217 26.7722 33.0054 -1132.8 TIMING: 1701000 CPU: 39580.8, 0.0232456/step Wall: 39580.8, 0.0232456/step, 27.7591 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1701000 6401.2887 12227.5748 5061.2584 265.1866 -113122.7019 1091.6987 3.0621 0.0000 35148.1367 -52924.4959 307.9461 -88072.6326 -52730.8163 308.4900 -12616.8541 -210.0633 458196.3328 -6.2877 -8.6781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1701000 WRITING COORDINATES TO DCD FILE AT STEP 1701000 WRITING COORDINATES TO RESTART FILE AT STEP 1701000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1701000 FINISHED WRITING RESTART VELOCITIES SMD 1701100 -24.076 -3.8474 -12.0653 0 -0 30.0342 PRESSURE: 1701100 -11320.9 -174.024 201.97 -174.024 -11635.8 22.9465 203.428 6.60022 -13199.6 GPRESSURE: 1701100 541.755 191.516 75.3467 207.325 747.814 132.943 120.439 40.1168 -985.744 PRESSAVG: 1701100 710.034 -6.39371 -37.5945 -6.39371 380.498 6.67671 -34.499 -6.21499 -1064.01 GPRESSAVG: 1701100 708.931 -1.91259 -32.7213 -2.88521 376.768 1.49832 -35.7785 -6.42853 -1068.15 ENERGY: 1701100 6435.9489 12217.6191 5037.1537 259.5087 -113227.6639 1284.1159 2.0908 0.0000 35098.5466 -52892.6802 307.5116 -87991.2268 -52708.0815 308.2757 -12052.1007 101.2752 456801.8372 8.8394 5.8491 SMD 1701200 -24.4683 -3.19633 -12.0403 0 -0 28.2315 PRESSURE: 1701200 -11125.7 213.147 319.228 213.147 -11510 21.0354 325.053 20.9457 -13198.1 GPRESSURE: 1701200 937.159 253.07 123.704 -5.31393 759.65 120.527 232.596 181.241 -1005.74 PRESSAVG: 1701200 661.561 75.0236 17.393 75.0236 429.238 -15.5807 21.3982 -23.0492 -1138.53 GPRESSAVG: 1701200 661.83 62.9506 20.947 79.4238 433.762 -7.90473 17.0183 -25.8053 -1131.15 ENERGY: 1701200 6410.1459 12231.1976 5014.1052 239.2594 -113241.6688 1234.9027 1.8564 0.0000 35103.8736 -53006.3281 307.5583 -88110.2017 -52819.9688 308.7817 -11944.6275 230.3566 457180.4206 -15.9109 -11.8522 SMD 1701300 -24.1043 -3.39466 -12.4931 0 -0 59.62 PRESSURE: 1701300 -11513.4 110.846 350.045 110.846 -11385.9 456.306 363.615 463.16 -13422 GPRESSURE: 1701300 833.386 67.2878 269.991 129.947 585.961 166.091 68.9301 296.197 -1361.85 PRESSAVG: 1701300 640.936 72.4946 131.71 72.4946 467.185 118.131 139.67 124.218 -1057.1 GPRESSAVG: 1701300 643.681 74.4502 129.34 72.4335 465.74 101.678 140.322 122.86 -1058.61 ENERGY: 1701300 6384.9598 12286.8786 4980.5882 245.5485 -113462.9392 1348.0310 2.4930 0.0000 35259.1108 -52955.3294 308.9184 -88214.4403 -52769.3788 308.9187 -12107.0845 19.1655 457471.9539 17.0060 16.9360 SMD 1701400 -23.7707 -3.50912 -12.6762 0 -0 72.2718 PRESSURE: 1701400 -11235.6 -253.566 228.044 -253.566 -11591.6 337.361 231.955 337.283 -12644.2 GPRESSURE: 1701400 678.902 -29.7022 159.34 -106.666 477.016 168.83 42.7979 260.855 -767.432 PRESSAVG: 1701400 707.229 90.2999 177.855 90.2999 466.263 58.0011 185.322 61.9807 -1248.76 GPRESSAVG: 1701400 705.592 86.6233 170.627 89.8478 461.43 67.2288 182.925 67.8202 -1259.75 ENERGY: 1701400 6398.8872 12208.7663 4980.2866 225.9949 -113721.7362 1462.9934 4.1181 0.0000 35407.9924 -53032.6973 310.2228 -88440.6897 -52842.8960 309.4671 -11823.7967 129.4954 456885.6299 -25.0902 -30.9103 SMD 1701500 -23.755 -3.55071 -12.9136 0 -0 88.6973 PRESSURE: 1701500 -11358.2 178.692 421.518 178.692 -11515.2 -154.147 425.672 -149.762 -13616 GPRESSURE: 1701500 596.939 196.062 339.293 134.812 443.389 -80.9364 206.945 21.3947 -1499.12 PRESSAVG: 1701500 698.845 80.6368 131.724 80.6368 497.372 62.0523 137.454 63.1701 -1219.65 GPRESSAVG: 1701500 702.768 78.2864 137.67 66.2019 496.868 69.3133 138.596 58.1208 -1213.99 ENERGY: 1701500 6368.1077 12370.2658 5039.7444 251.3566 -113525.0078 1267.7529 4.3726 0.0000 35135.9785 -53087.4293 307.8396 -88223.4078 -52901.7425 308.6414 -12163.1316 -152.9305 457131.7891 -7.8110 -4.7842 SMD 1701600 -23.9387 -3.34417 -12.0997 0 -0 32.0793 PRESSURE: 1701600 -11314.2 294.044 345.501 294.044 -11509.1 -165.848 346.209 -166.09 -13359.7 GPRESSURE: 1701600 598.644 279.974 372.054 173.007 640.709 -131.664 94.2733 -311.797 -1261.1 PRESSAVG: 1701600 631.607 20.9195 108.8 20.9195 525.015 41.6924 111.301 44.5249 -1156.4 GPRESSAVG: 1701600 637.62 26.4323 114.944 35.3622 521.653 29.7983 113.115 48.4602 -1146.32 ENERGY: 1701600 6415.2828 12160.1883 5010.9055 241.3383 -113521.7401 1263.0477 3.2024 0.0000 35262.0745 -53165.7007 308.9444 -88427.7752 -52982.7206 308.5239 -12060.9801 -7.2507 455996.8701 0.0734 4.3192 SMD 1701700 -23.8821 -3.60572 -11.7853 0 -0 10.1644 PRESSURE: 1701700 -11272.4 316.584 186.153 316.584 -11641.4 -322.745 189.299 -329.722 -13102.9 GPRESSURE: 1701700 1073.46 88.0362 193.585 7.43309 587.367 -373.414 190.917 -181.417 -822.185 PRESSAVG: 1701700 677.333 117.549 42.7637 117.549 453.395 12.4928 45.4936 10.5963 -1119.76 GPRESSAVG: 1701700 675.284 115.778 42.9849 115.461 461.768 19.8673 39.3182 16.4245 -1122.66 ENERGY: 1701700 6390.7651 12332.5098 5040.3066 242.0192 -113713.2158 1559.3115 2.9993 0.0000 35062.8729 -53082.4313 307.1991 -88145.3043 -52893.0713 308.6448 -12005.5721 279.5476 456073.4682 3.6546 4.7984 SMD 1701800 -23.5135 -3.9438 -11.7028 0 -0 4.36403 PRESSURE: 1701800 -12370.4 360.406 98.5009 360.406 -11939.4 65.422 108.069 57.4924 -13619.8 GPRESSURE: 1701800 256.564 247.149 52.1492 327.816 127.945 55.9584 33.2176 124.571 -1430.62 PRESSAVG: 1701800 651.974 44.9006 -9.1017 44.9006 463.619 131.676 -2.39775 127.165 -1103.13 GPRESSAVG: 1701800 655.95 48.99 -10.9894 47.4696 466.343 136.534 0.000346127 124.128 -1103.46 ENERGY: 1701800 6421.0491 12321.8125 5037.1365 253.5503 -113284.4942 1093.8227 2.5929 0.0000 35030.6843 -53123.8459 306.9171 -88154.5303 -52935.1676 308.6792 -12643.1932 -348.7048 457257.8001 4.1544 6.2780 SMD 1701900 -23.0454 -4.55615 -12.0316 0 -0 27.1407 PRESSURE: 1701900 -10896.5 -164.092 -365.349 -164.092 -11209.7 414.049 -365.74 411.447 -12795.6 GPRESSURE: 1701900 1283.07 -61.8976 -386.913 -150.757 1077.49 490.151 -401.225 259.174 -263.648 PRESSAVG: 1701900 671.699 16.837 0.360768 16.837 456.347 61.0414 5.18804 52.3278 -1097.75 GPRESSAVG: 1701900 657.875 21.3631 2.99566 12.8607 454.137 57.4423 5.35619 47.8596 -1094.77 ENERGY: 1701900 6414.6870 12359.4582 5060.3445 262.8568 -113796.4062 1641.2030 1.5883 0.0000 34976.0478 -53080.2206 306.4384 -88056.2684 -52897.7376 308.6582 -11633.9304 698.9706 456193.7606 10.0972 5.7467 SMD 1702000 -23.6305 -4.88525 -12.3628 0 -0 50.0835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1702000 -11639.4 275.773 -338.763 275.773 -11931.2 389.418 -349.259 375.884 -13535.7 GPRESSURE: 1702000 587.177 124.46 -178.74 166.535 338.438 336.59 -369.025 218.046 -1242.25 PRESSAVG: 1702000 645.155 34.2947 -72.3926 34.2947 456.739 152.761 -75.0682 147.178 -1159.71 GPRESSAVG: 1702000 637.328 28.5074 -85.3558 33.7655 460.338 145.682 -61.1236 161.896 -1167.04 TIMING: 1702000 CPU: 39604.3, 0.0234346/step Wall: 39604.3, 0.0234346/step, 27.9783 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1702000 6407.4348 12335.3276 5010.2169 259.1601 -113396.9458 1144.9924 2.5392 0.0000 35156.1143 -53081.1605 308.0160 -88237.2748 -52898.5589 308.6157 -12368.7833 -105.5456 457586.0991 -19.2734 -23.1251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1702000 WRITING COORDINATES TO DCD FILE AT STEP 1702000 WRITING COORDINATES TO RESTART FILE AT STEP 1702000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1702000 FINISHED WRITING RESTART VELOCITIES SMD 1702100 -23.5748 -4.5686 -12.3247 0 -0 47.3629 PRESSURE: 1702100 -11466.3 38.7965 -28.5096 38.7965 -11901.1 -138.458 -34.0309 -146.378 -12550.7 GPRESSURE: 1702100 1094.54 37.1551 27.0247 4.81965 301.549 -185.104 203.539 -77.1682 -479.748 PRESSAVG: 1702100 658.988 91.0208 15.6793 91.0208 430.824 63.8717 7.32267 54.4956 -1144.35 GPRESSAVG: 1702100 667.885 100.349 24.7242 90.2157 421.476 64.851 -0.865539 45.9676 -1147.35 ENERGY: 1702100 6418.0921 12158.2561 5029.2664 244.3860 -113570.3932 1368.5211 2.5713 0.0000 35268.6555 -53080.6447 309.0020 -88349.3002 -52900.0319 309.3746 -11972.7080 305.4463 456277.4318 -18.1800 -19.3307 SMD 1702200 -23.6511 -4.13991 -11.9077 0 -0 18.3213 PRESSURE: 1702200 -11718.7 -300.093 29.2658 -300.093 -11971.8 -243.868 29.8958 -237.804 -13217.2 GPRESSURE: 1702200 493.222 -207.151 204.588 -140.064 97.8447 -172.906 59.7246 45.3812 -1208.47 PRESSAVG: 1702200 701.327 5.77564 37.4151 5.77564 387.536 104.087 34.5964 104.459 -979.533 GPRESSAVG: 1702200 703.11 2.30764 27.4321 14.1404 380.182 111.22 30.5328 107.491 -975.895 ENERGY: 1702200 6515.1902 12385.2278 5035.1589 252.4708 -113599.4971 1136.5212 3.7586 0.0000 35157.9634 -53113.2063 308.0322 -88271.1697 -52933.3161 309.6973 -12302.5254 -205.8014 456158.6662 36.4432 35.7991 SMD 1702300 -23.7007 -3.6678 -11.852 0 -0 14.3849 PRESSURE: 1702300 -11658 -75.1791 -200.815 -75.1791 -11970 -17.1617 -202.051 -21.5186 -13720.8 GPRESSURE: 1702300 452.732 6.27259 -50.8399 8.3646 234.439 48.7475 -58.9112 -177.636 -1405.96 PRESSAVG: 1702300 541.375 93.4614 -43.1994 93.4614 398.176 88.3974 -46.9804 87.8958 -978.521 GPRESSAVG: 1702300 540.054 84.1004 -35.0451 85.4402 410.861 82.9865 -55.8298 83.4277 -978.526 ENERGY: 1702300 6437.4068 12311.2505 5019.3587 234.4633 -113628.6555 1214.1190 2.3428 0.0000 35243.9185 -53165.7960 308.7853 -88409.7144 -52982.5616 308.9373 -12449.6025 -239.5973 456651.3522 -12.9902 -9.2039 SMD 1702400 -23.0588 -3.6149 -11.8097 0 -0 11.3705 PRESSURE: 1702400 -11421.2 -155.012 -255.397 -155.012 -11408 371.295 -253.789 372.305 -13135.3 GPRESSURE: 1702400 1135.05 79.2074 -97.4689 78.2374 672.908 302.057 -161.881 154.168 -742.26 PRESSAVG: 1702400 624.076 154.183 11.5261 154.183 386.396 -21.4234 14.3409 -24.6616 -1010.97 GPRESSAVG: 1702400 626.24 168.313 12.1311 154.727 385.229 -26.1141 21.5987 -33.2448 -1002.54 ENERGY: 1702400 6350.7893 12283.7025 5072.6352 258.1548 -113769.4689 1418.9953 2.1928 0.0000 35190.8746 -53192.1244 308.3206 -88382.9990 -53004.7431 308.4743 -11988.1810 355.2312 455822.0923 -0.1662 2.9754 SMD 1702500 -22.9072 -3.95752 -11.6511 0 -0 0.283721 PRESSURE: 1702500 -12345.9 3.82594 -184.937 3.82594 -11827.9 262.586 -173.255 268.087 -13560.1 GPRESSURE: 1702500 348.274 36.5611 -332.117 61.4957 448.846 232.177 -0.937433 224.537 -1186.44 PRESSAVG: 1702500 611.703 86.2667 -28.0989 86.2667 408.621 -12.895 -21.5966 -9.77103 -1009.65 GPRESSAVG: 1702500 617.47 79.6506 -34.0961 89.6687 400.422 -7.45455 -5.10376 5.2534 -1015.81 ENERGY: 1702500 6529.4975 12243.0668 4998.5429 245.7241 -113604.3155 1128.3254 3.4791 0.0000 35200.8858 -53254.7939 308.4083 -88455.6797 -53062.4338 309.1127 -12577.9562 -129.7738 455884.9634 3.5580 0.6927 SMD 1702600 -23.158 -4.37467 -11.496 0 0 -10.5642 PRESSURE: 1702600 -11520.1 139.764 230.963 139.764 -11815.8 -113.377 247.864 -107.569 -12897.3 GPRESSURE: 1702600 722.272 48.5293 261.454 68.7135 702.187 -137.567 223.056 -244.111 -781.082 PRESSAVG: 1702600 612.375 107.339 -61.1293 107.339 386.249 14.8469 -50.0598 23.0838 -1008.06 GPRESSAVG: 1702600 609.411 100.456 -70.1221 104.912 397.022 23.0155 -66.289 7.50397 -1009.18 ENERGY: 1702600 6467.3058 12231.0140 5042.2399 240.6145 -113676.8442 1313.7107 3.4178 0.0000 35182.2637 -53196.2778 308.2451 -88378.5415 -53017.8364 309.0038 -12077.7393 214.4592 455921.6403 -3.1457 -0.9142 SMD 1702700 -22.8624 -4.42701 -11.7991 0 -0 10.4276 PRESSURE: 1702700 -12105.3 198.358 -208.772 198.358 -12119.9 160.333 -210.687 174.085 -13213.9 GPRESSURE: 1702700 331.347 137.871 4.02349 205.51 28.2382 39.5017 99.7141 132.981 -1263.24 PRESSAVG: 1702700 676.544 163.235 3.66668 163.235 226.831 68.5455 8.21232 77.0706 -830.804 GPRESSAVG: 1702700 671.397 173.204 7.12379 164.2 226.578 59.6554 17.1517 90.6351 -827.318 ENERGY: 1702700 6454.5641 12275.7806 5049.5899 247.7581 -113536.8936 1166.5860 3.8433 0.0000 35220.3219 -53118.4497 308.5786 -88338.7716 -52929.5210 309.4991 -12479.6699 -301.2193 454631.9291 24.1900 23.5522 SMD 1702800 -23.2175 -3.58215 -11.8821 0 -0 16.1252 PRESSURE: 1702800 -11941.3 94.6569 -20.9633 94.6569 -11828.9 12.7934 -19.581 23.7964 -12977.2 GPRESSURE: 1702800 805.969 103.556 -110.664 115.65 667.721 -118.018 -0.753089 120.476 -668.497 PRESSAVG: 1702800 593.515 90.425 -25.3186 90.425 254.713 23.0047 -25.1218 36.1063 -900.41 GPRESSAVG: 1702800 594.111 82.7821 -10.6696 85.7458 250.539 21.0764 -39.9604 37.6912 -904.776 ENERGY: 1702800 6355.4392 12393.6873 5031.9789 247.2939 -113372.4412 1191.8883 4.2160 0.0000 35066.9070 -53081.0306 307.2344 -88147.9376 -52893.3960 309.5539 -12249.1481 268.3977 454561.4627 -17.3939 -20.0420 SMD 1702900 -24.0544 -3.20823 -11.9113 0 -0 18.0852 PRESSURE: 1702900 -11679.8 228.352 114.647 228.352 -11782.3 225.385 114.142 238.07 -12729.4 GPRESSURE: 1702900 956.381 233.336 -57.6446 -7.42356 536.558 91.7489 -71.5405 215.684 -555.278 PRESSAVG: 1702900 624.569 127.945 39.4652 127.945 297.22 156.049 37.4252 166.24 -891.018 GPRESSAVG: 1702900 621.184 123.248 27.8664 128.744 299.961 148.723 38.0595 164.926 -887.423 ENERGY: 1702900 6345.9663 12252.1691 5045.6491 255.6604 -113720.9952 1405.2670 3.3482 0.0000 35387.7471 -53025.1880 310.0454 -88412.9351 -52837.5337 309.4311 -12063.8250 312.5540 453904.5576 10.2570 11.2408 SMD 1703000 -23.8854 -3.51926 -12.381 0 -0 50.6486 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1703000 -11614.8 241.543 -21.2468 241.543 -11897.5 13.6052 -16.9821 20.6898 -13318.2 GPRESSURE: 1703000 662.467 -134.184 -77.095 38.6379 157.346 47.8233 -138.639 2.40709 -1252.12 PRESSAVG: 1703000 616.842 37.7785 19.4918 37.7785 302.65 63.2282 22.5916 71.8638 -922.999 GPRESSAVG: 1703000 614.35 50.1831 18.654 34.9527 303.249 68.5083 36.632 77.9327 -926.558 TIMING: 1703000 CPU: 39627.6, 0.0233002/step Wall: 39627.6, 0.0233001/step, 27.8113 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1703000 6384.9041 12290.9186 5005.8907 247.7329 -113538.6462 1134.6390 2.7539 0.0000 35389.4733 -53082.3336 310.0606 -88471.8069 -52890.0920 309.4202 -12276.8254 -144.1040 455110.6059 -1.1693 -2.9865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1703000 WRITING COORDINATES TO DCD FILE AT STEP 1703000 WRITING COORDINATES TO RESTART FILE AT STEP 1703000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1703000 FINISHED WRITING RESTART VELOCITIES SMD 1703100 -23.3211 -3.60168 -12.4905 0 -0 58.1896 PRESSURE: 1703100 -12068.7 133.171 229.343 133.171 -11657 417.444 238.249 421.117 -12815.7 GPRESSURE: 1703100 607.333 113.812 85.0318 9.79995 701.427 200.295 -95.4511 222.589 -628.44 PRESSAVG: 1703100 683.037 44.423 0.0705552 44.423 391.01 122.551 5.9624 130.103 -1004.56 GPRESSAVG: 1703100 697.226 36.6026 0.662705 42.9538 386.933 130.079 -3.3293 119.554 -1006.97 ENERGY: 1703100 6403.0630 12310.1855 5054.9494 240.7974 -113676.1554 1336.6675 4.5758 0.0000 35230.4192 -53095.4975 308.6670 -88325.9167 -52910.4101 309.8010 -12180.4877 226.7735 454509.3476 23.1608 25.7299 SMD 1703200 -22.9581 -3.96198 -12.5797 0 -0 64.3162 PRESSURE: 1703200 -12362.9 -191.937 288.27 -191.937 -12263.6 346.08 300.803 344.76 -12957.6 GPRESSURE: 1703200 168.136 43.8342 125.344 19.2609 -167.474 81.1396 131.551 100.895 -1153.56 PRESSAVG: 1703200 622.891 -8.36608 44.4875 -8.36608 335.328 206.884 55.1324 206.754 -911.933 GPRESSAVG: 1703200 610.988 2.99612 54.044 3.39768 336.556 202.16 51.1934 203.264 -909.967 ENERGY: 1703200 6408.9050 12417.5537 5058.2601 233.4187 -113661.8678 1267.5415 4.3923 0.0000 35161.1155 -53110.6809 308.0598 -88271.7965 -52922.0743 309.3334 -12528.0145 -384.2983 454398.7803 15.4285 12.5256 SMD 1703300 -23.2758 -4.0078 -11.9166 0 -0 18.1729 PRESSURE: 1703300 -11594.8 60.8508 299.925 60.8508 -11839.5 524.056 307.912 513.122 -12620.8 GPRESSURE: 1703300 792.142 248.982 148.965 216.887 310.105 306.649 91.8277 440.977 -972.792 PRESSAVG: 1703300 676.83 59.9688 -2.76041 59.9688 402.384 194.939 5.59418 186.318 -1020.1 GPRESSAVG: 1703300 683.761 63.7253 -17.7706 54.1985 407.958 215.811 21.1066 183.783 -1027.66 ENERGY: 1703300 6430.7824 12189.3979 5120.9454 239.6450 -113408.3141 1151.4963 3.3200 0.0000 35288.2110 -52984.5161 309.1734 -88272.7271 -52807.8603 309.1764 -12018.3626 43.1518 454003.0281 19.7031 21.3523 SMD 1703400 -23.4523 -3.70419 -11.999 0 -0 23.8292 PRESSURE: 1703400 -11566.7 127.654 -20.8539 127.654 -12002.8 218.23 -28.3735 210.856 -13119.5 GPRESSURE: 1703400 655.025 125.97 81.8141 60.6341 599.033 72.3058 24.1712 256.984 -1122.58 PRESSAVG: 1703400 571.045 83.0416 -60.8055 83.0416 422.457 170.633 -61.8223 162.975 -1048.14 GPRESSAVG: 1703400 570.635 67.5833 -44.9286 86.4837 417.889 148.044 -66.7709 165.793 -1038.36 ENERGY: 1703400 6310.8500 12224.4635 5012.9694 234.5590 -113457.8197 1142.4894 2.3803 0.0000 35424.9438 -53105.1642 310.3713 -88530.1079 -52920.5690 309.1734 -12229.6953 43.8249 453939.6202 -18.2133 -16.6118 SMD 1703500 -23.4838 -3.79434 -12.1278 0 -0 32.7091 PRESSURE: 1703500 -11423.2 46.7442 -94.24 46.7442 -11926.6 734.047 -102.018 732.66 -13319.1 GPRESSURE: 1703500 803.706 11.9722 22.0906 71.5084 435.938 278.405 79.151 418.677 -1053.27 PRESSAVG: 1703500 685.914 17.6496 -46.4623 17.6496 392.872 247.303 -53.0153 241.389 -1036.67 GPRESSAVG: 1703500 679.22 17.9962 -60.7359 5.99335 395.457 241.638 -55.142 236.061 -1042.7 ENERGY: 1703500 6263.3880 12214.4197 5054.7453 253.1181 -113655.8483 1218.9356 4.5402 0.0000 35555.5850 -53091.1164 311.5159 -88646.7014 -52898.0634 310.4364 -12222.9360 62.1240 453764.7713 14.0375 10.6594 SMD 1703600 -23.25 -3.8034 -12.1355 0 -0 33.1736 PRESSURE: 1703600 -11124.5 -199.442 195.69 -199.442 -11691.4 234.92 187.292 234.911 -13709.2 GPRESSURE: 1703600 1011.14 -17.1549 273.386 -181.067 464.524 144.796 13.7892 76.9231 -1337.39 PRESSAVG: 1703600 761.735 21.0673 -64.9779 21.0673 372.916 198.637 -74.9694 196.448 -1095.36 GPRESSAVG: 1703600 761.979 28.1705 -50.7831 24.2572 373.487 203.856 -79.027 197.56 -1098.13 ENERGY: 1703600 6443.6795 12188.8795 5056.2005 270.6596 -113449.6767 1116.0258 3.0752 0.0000 35274.2812 -53096.8755 309.0513 -88371.1566 -52915.3196 309.3654 -12175.0440 46.0900 455196.2809 13.0974 12.4460 SMD 1703700 -22.8682 -3.82774 -11.9143 0 -0 17.735 PRESSURE: 1703700 -11413.9 416.831 108.951 416.831 -11721.3 124.5 106.257 124.137 -13479.2 GPRESSURE: 1703700 591.243 161.924 53.0288 336.511 476.291 -109.272 -63.6183 65.272 -1279.51 PRESSAVG: 1703700 626.133 57.3935 46.418 57.3935 476.211 210.436 40.3523 212.595 -1186.97 GPRESSAVG: 1703700 626.505 57.9563 36.1068 58.4591 468.351 218.6 48.9805 210.863 -1177.65 ENERGY: 1703700 6405.1312 12319.1343 5062.7456 256.0974 -113395.5069 1151.5205 2.4917 0.0000 35179.7151 -53018.6710 308.2228 -88198.3861 -52834.5482 309.6171 -12204.8038 -70.6584 455429.8000 -28.2098 -27.5981 SMD 1703800 -23.2471 -4.16011 -11.7648 0 -0 7.28359 PRESSURE: 1703800 -11491.3 -137.657 161.697 -137.657 -12074.9 548.974 178.148 549.47 -13470 GPRESSURE: 1703800 518.707 -41.6356 44.7953 -98.4768 16.9954 429.254 108.039 357.538 -1181.49 PRESSAVG: 1703800 794.807 134.4 107.472 134.4 336.003 173.182 114.297 170.749 -1157.43 GPRESSAVG: 1703800 789.769 126.168 111.678 133.175 337.771 157.413 104.197 183.488 -1150.25 ENERGY: 1703800 6455.6720 12250.1873 5058.0692 254.0593 -113259.1998 1018.7500 1.9946 0.0000 35202.9271 -53017.5403 308.4262 -88220.4674 -52825.8349 309.0304 -12345.4075 -215.2629 455678.6992 -8.8736 -7.5710 SMD 1703900 -23.4017 -4.37588 -11.5897 0 0 -4.95287 PRESSURE: 1703900 -11030.5 47.4687 -354.747 47.4687 -11479 108.824 -345.701 103.717 -13002.4 GPRESSURE: 1703900 844.284 -36.6357 -328.109 23.4534 601.126 263.992 -225.356 112.532 -745.711 PRESSAVG: 1703900 843.421 36.17 -40.3487 36.17 298.438 107.654 -22.1223 105.064 -1229.8 GPRESSAVG: 1703900 845.209 40.1417 -36.47 40.2751 302.955 119.529 -15.5653 96.9731 -1241.16 ENERGY: 1703900 6279.1570 12220.4015 5098.2229 240.3941 -113195.5930 1115.5533 1.5167 0.0000 35110.9565 -53129.3909 307.6204 -88240.3474 -52943.9065 307.8560 -11837.2960 233.2329 455225.4922 -29.3142 -31.0000 SMD 1704000 -23.3832 -4.50139 -12.3882 0 -0 50.4588 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1704000 -11916.4 107.068 85.4945 107.068 -11593.7 83.4708 92.5997 73.5592 -13689.7 GPRESSURE: 1704000 135.885 182.786 224.327 -15.2282 386.211 165.527 42.6929 144.686 -1457.52 PRESSAVG: 1704000 731.81 90.2676 -66.5534 90.2676 495.097 96.8264 -59.7415 90.7652 -1147.99 GPRESSAVG: 1704000 735.631 94.0033 -65.9053 74.648 489.199 106.6 -64.8122 98.9505 -1149.14 TIMING: 1704000 CPU: 39651, 0.0234105/step Wall: 39651, 0.0234105/step, 27.9366 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1704000 6395.6421 12316.0461 5023.1837 264.5325 -113411.6952 1036.2135 1.9520 0.0000 35227.0599 -53147.0654 308.6376 -88374.1253 -52966.0163 308.0364 -12399.8965 -311.8074 456533.0378 26.3054 25.2308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1704000 WRITING COORDINATES TO DCD FILE AT STEP 1704000 WRITING COORDINATES TO RESTART FILE AT STEP 1704000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1704000 FINISHED WRITING RESTART VELOCITIES SMD 1704100 -22.8622 -4.37777 -12.4286 0 -0 53.193 PRESSURE: 1704100 -11307.1 -222.35 19.8579 -222.35 -11087.7 70.7848 31.6978 72.5197 -13315 GPRESSURE: 1704100 992.387 -55.7275 79.4545 -126.381 717.653 145.612 54.7447 24.2344 -1104.69 PRESSAVG: 1704100 779.861 45.7803 82.1781 45.7803 290.151 37.0721 91.889 32.8463 -1158.85 GPRESSAVG: 1704100 783.551 45.829 84.8871 67.0686 293.12 23.8145 86.0045 35.4022 -1148.76 ENERGY: 1704100 6378.1256 12313.0074 5025.9409 260.1332 -113462.3823 1228.9886 1.1427 0.0000 35111.3232 -53143.7206 307.6236 -88255.0439 -52965.5919 308.0249 -11903.2455 201.7826 454972.8225 -29.6140 -24.0290 SMD 1704200 -23.3973 -4.2605 -12.5104 0 -0 58.8049 PRESSURE: 1704200 -11409.2 -202.778 -34.471 -202.778 -11820.3 143.388 -20.6387 136.796 -13399.3 GPRESSURE: 1704200 560.564 -110.533 -22.4575 -229.509 360.659 256.693 75.7333 75.9467 -1289.28 PRESSAVG: 1704200 722.189 -132.671 3.70155 -132.671 261.095 204.324 15.9654 200.007 -1061.45 GPRESSAVG: 1704200 724.325 -141.771 7.48398 -136.954 269.006 201.721 24.3623 183.919 -1066.41 ENERGY: 1704200 6269.0347 12396.7587 5009.3890 242.6402 -113287.9696 1015.4039 1.2491 0.0000 35209.3277 -53144.1663 308.4822 -88353.4940 -52952.3585 308.9874 -12209.6347 -122.6857 455571.6079 -26.0568 -24.3586 LDB: ============= START OF LOAD BALANCING ============== 39700.1 LDB: ============== END OF LOAD BALANCING =============== 39700.1 SMD 1704300 -23.1456 -3.58727 -11.9634 0 -0 20.7339 PRESSURE: 1704300 -12004.3 -233.971 -515.67 -233.971 -12448.1 367.394 -498.913 352.434 -13594.1 GPRESSURE: 1704300 471.378 32.149 -263.308 -114.171 85.6301 176.634 -212.777 231.076 -1284.57 PRESSAVG: 1704300 850.21 -113.354 -49.6674 -113.354 311.949 92.1301 -37.3083 79.1847 -1087.56 GPRESSAVG: 1704300 846.908 -116.47 -48.3511 -111.926 303.995 102.858 -30.8316 91.3109 -1089.35 ENERGY: 1704300 6384.5092 12187.2152 5050.9699 245.8163 -113699.6052 1373.5864 2.0798 0.0000 35446.9705 -53008.4580 310.5643 -88455.4285 -52826.6519 308.9309 -12682.1812 -242.5222 455647.6039 24.8672 20.5165 LDB: ============= START OF LOAD BALANCING ============== 39702.4 LDB: TIME 39702.4 LOAD: AVG 1.53571 MAX 1.58256 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2551 LDB: TIME 39702.4 LOAD: AVG 1.53571 MAX 1.58256 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2551 LDB: ============== END OF LOAD BALANCING =============== 39702.4 SMD 1704400 -23.3575 -2.98947 -11.8716 0 -0 14.2844 PRESSURE: 1704400 -11607.8 -85.0079 18.1475 -85.0079 -12693.3 357.336 40.664 350.42 -13505.8 GPRESSURE: 1704400 594.754 101.158 -11.345 22.0252 -158.283 47.2403 -10.9206 -118.333 -1216.87 PRESSAVG: 1704400 826.96 -0.818433 -51.9699 -0.818433 279.421 184.33 -33.8965 172.351 -1113.21 GPRESSAVG: 1704400 830.349 5.70031 -71.7869 -2.49884 279.685 176.683 -35.099 170.661 -1117.71 ENERGY: 1704400 6411.2839 12163.8146 5058.7673 252.7673 -113291.6794 1120.4107 2.1873 0.0000 35245.9383 -53036.5101 308.8030 -88282.4484 -52850.9024 309.3273 -12602.3111 -260.1337 456574.9782 -2.2750 -2.5599 SMD 1704500 -23.5721 -2.92443 -12.1078 0 -0 30.6256 PRESSURE: 1704500 -11653.3 -304.925 119.128 -304.925 -12414 230.165 134.552 239.679 -13747.3 GPRESSURE: 1704500 464.751 -140.082 137.272 -98.0424 -39.3247 -41.7267 -1.30842 -56.3935 -1636.67 PRESSAVG: 1704500 854.133 -10.6966 69.9184 -10.6966 338.524 103.217 87.5528 103.645 -1159.78 GPRESSAVG: 1704500 845.79 -10.2994 75.8514 -11.4309 328.555 103.824 83.7331 98.8044 -1152.45 ENERGY: 1704500 6357.6061 12282.2885 5004.1037 255.9220 -113231.3271 991.3702 3.3599 0.0000 35253.9093 -53082.7675 308.8728 -88336.6768 -52890.7491 309.1547 -12604.8382 -403.7466 456494.8281 10.9579 7.2977 SMD 1704600 -23.624 -3.15518 -11.8278 0 -0 11.0996 PRESSURE: 1704600 -11025.1 67.2039 407.47 67.2039 -11932 33.7222 433.91 39.9631 -12987.1 GPRESSURE: 1704600 1092.36 -15.9886 300.731 159.722 368.557 -140.246 303.127 -3.12335 -971.809 PRESSAVG: 1704600 805.112 8.41 -90.7812 8.41 344.316 52.9749 -75.301 61.7733 -1138.8 GPRESSAVG: 1704600 815.156 20.0694 -92.5002 -2.78632 354.207 48.588 -61.5669 78.4167 -1149.26 ENERGY: 1704600 6309.3923 12343.5276 4993.2618 265.3897 -113701.1825 1470.0429 2.4047 0.0000 35310.1206 -53007.0430 309.3653 -88317.1635 -52815.6780 309.0148 -11981.4105 163.0362 455893.5484 3.5426 6.7023 SMD 1704700 -23.1629 -3.60714 -11.8021 0 -0 9.24668 PRESSURE: 1704700 -11292.3 239.856 383.531 239.856 -12076.8 42.3661 393.483 37.0438 -13086.1 GPRESSURE: 1704700 516.126 134.394 155.101 -45.2734 65.7054 7.42934 195.556 -87.0752 -1092.27 PRESSAVG: 1704700 821.879 23.9444 85.7732 23.9444 364.552 92.3927 108.168 94.8716 -1142.4 GPRESSAVG: 1704700 813.872 15.0504 91.8422 29.5078 362.741 106.911 98.8685 96.9284 -1133.46 ENERGY: 1704700 6357.4688 12088.2246 5054.5129 243.2980 -113540.7391 1358.3942 1.6568 0.0000 35443.4418 -52993.7418 310.5334 -88437.1836 -52805.0242 309.3118 -12151.7549 -170.1448 456597.7632 14.6784 14.3836 SMD 1704800 -23.1213 -4.045 -11.7316 0 -0 4.27824 PRESSURE: 1704800 -11082.4 -147.831 31.3116 -147.831 -10792.8 270.112 40.8435 265.114 -13439.8 GPRESSURE: 1704800 1109.71 -24.3258 -16.0752 -138.558 1144.45 484.332 201.386 289.762 -713.907 PRESSAVG: 1704800 684.424 10.9482 75.1123 10.9482 343.388 147.403 82.1 140.055 -1140.37 GPRESSAVG: 1704800 692.505 10.8831 75.6479 18.8565 338.24 141.867 73.0395 131.635 -1139.53 ENERGY: 1704800 6304.3309 12201.6366 5067.6844 253.8727 -113610.5520 1446.7753 1.5799 0.0000 35371.9662 -52962.7058 309.9072 -88334.6721 -52774.6809 309.2653 -11771.6846 513.4186 454567.6028 -37.5185 -36.2630 SMD 1704900 -23.1466 -4.02447 -11.7713 0 -0 6.9654 PRESSURE: 1704900 -12133.9 -26.4722 -116.199 -26.4722 -12122.2 298.858 -112.367 303.723 -13954.2 GPRESSURE: 1704900 49.5499 17.7389 -30.752 80.9554 -64.6003 298.641 254.874 157.7 -1464.6 PRESSAVG: 1704900 712.109 -17.1501 -47.1721 -17.1501 388.921 64.101 -40.6583 67.1272 -1175.32 GPRESSAVG: 1704900 707.349 -18.6974 -45.2702 -11.1326 386.681 64.5521 -25.5311 49.8595 -1168.5 ENERGY: 1704900 6402.2456 12332.7573 5124.5612 243.6538 -113419.0827 1256.1118 2.2570 0.0000 35123.9033 -52933.5928 307.7338 -88057.4961 -52750.3874 308.9653 -12736.7610 -493.2179 456170.9290 -24.7645 -24.8227 SMD 1705000 -23.4305 -3.68437 -11.8355 0 -0 11.3573 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1705000 -11710.2 55.9732 364.158 55.9732 -11839.9 420.487 362.436 427.085 -13491.6 GPRESSURE: 1705000 531.126 114.713 299.261 74.5565 166.823 203.912 300.747 245.617 -1238.45 PRESSAVG: 1705000 686.941 -66.9565 135.958 -66.9565 423.858 14.4381 141.304 17.429 -1089.19 GPRESSAVG: 1705000 685.02 -60.7061 136.845 -78.272 434.972 4.7634 134.568 30.5473 -1108.31 TIMING: 1705000 CPU: 39674.2, 0.0232414/step Wall: 39674.2, 0.0232414/step, 27.7283 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1705000 6393.9415 12353.3575 4995.2114 248.6443 -113415.5929 1201.5144 1.8092 0.0000 35354.5671 -52866.5474 309.7547 -88221.1145 -52680.3444 309.3450 -12347.2404 -180.1663 455921.0414 7.2027 3.8955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1705000 WRITING COORDINATES TO DCD FILE AT STEP 1705000 WRITING COORDINATES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART VELOCITIES SMD 1705100 -23.8414 -4.41979 -12.2067 0 -0 37.0804 PRESSURE: 1705100 -11047.2 -113.594 157.071 -113.594 -11370 236.694 153.117 244.33 -13041.8 GPRESSURE: 1705100 1190.22 -30.877 211.253 -164.803 752.053 16.1255 -21.041 166.176 -1057.15 PRESSAVG: 1705100 721.78 -48.3509 82.2475 -48.3509 394.63 119.847 79.842 126.224 -1155.42 GPRESSAVG: 1705100 727.991 -48.4949 70.7382 -44.9042 396.952 128.656 73.2983 121.663 -1148.09 ENERGY: 1705100 6324.2245 12200.3905 4992.3490 257.0920 -113327.8680 1287.6497 1.3316 0.0000 35462.1925 -52802.6383 310.6977 -88264.8309 -52614.2383 309.4361 -11819.6536 295.0442 455397.0885 -13.0023 -7.7146 SMD 1705200 -23.7915 -4.35585 -12.2752 0 -0 41.7695 PRESSURE: 1705200 -11171.2 -282.767 -226.882 -282.767 -11421.5 499.028 -235.92 496.368 -13027.8 GPRESSURE: 1705200 710.182 -197.274 -110.658 -97.8844 718.633 245.202 12.5548 204.421 -791.467 PRESSAVG: 1705200 722.668 -5.06718 74.2276 -5.06718 512.165 65.4214 68.6211 68.0503 -1201.03 GPRESSAVG: 1705200 724.572 -10.4123 89.3967 -7.70164 508.503 67.3469 69.7318 64.1726 -1203.16 ENERGY: 1705200 6379.3256 12283.5129 5018.4211 246.0712 -113283.6571 1116.9472 1.0931 0.0000 35479.2033 -52759.0828 310.8467 -88238.2861 -52572.5943 310.1952 -11873.4815 212.4491 455063.2629 11.2690 9.9722 SMD 1705300 -23.5692 -3.93476 -12.8831 0 -0 83.9407 PRESSURE: 1705300 -11840.4 -6.44829 148.782 -6.44829 -11722 519.964 135.968 527.642 -13522.3 GPRESSURE: 1705300 493.133 2.70606 24.4175 -4.05222 488.049 157.544 159.811 141.92 -1268.86 PRESSAVG: 1705300 708.836 -18.3002 10.1081 -18.3002 470.615 78.6091 1.01684 81.1385 -1134.99 GPRESSAVG: 1705300 702.937 -19.0505 7.95289 -21.1092 474.255 75.1425 -0.655334 84.4843 -1136.32 ENERGY: 1705300 6435.2099 12214.2356 5008.9471 266.8744 -113200.3523 1097.0007 2.2103 0.0000 35416.9312 -52758.9431 310.3011 -88175.8744 -52574.8843 311.2705 -12361.5774 -95.8925 455520.0251 14.8202 13.6254 SMD 1705400 -23.6179 -3.76818 -13.1355 0 -0 101.405 PRESSURE: 1705400 -12203.7 81.748 -245.829 81.748 -11598.8 232.28 -251.526 237.191 -12798.6 GPRESSURE: 1705400 479.737 143.635 -188.953 244.951 561.03 136.055 -236.994 6.49779 -938.977 PRESSAVG: 1705400 572.37 -6.53221 0.0561831 -6.53221 576.842 92.9952 -5.55294 98.8023 -1167.18 GPRESSAVG: 1705400 575.048 -6.72364 -11.7538 1.54236 570.259 86.9231 -0.593467 105.99 -1159.86 ENERGY: 1705400 6454.4224 12272.5280 5042.6569 282.8867 -113676.5478 1403.9408 1.9051 0.0000 35499.9987 -52718.2092 311.0289 -88218.2079 -52532.3290 310.8657 -12200.3769 33.9297 455048.1305 -5.9906 -4.8500 SMD 1705500 -23.832 -3.6976 -12.632 0 -0 66.35 PRESSURE: 1705500 -11638.2 -15.5426 86.6151 -15.5426 -11489.8 56.0717 86.5422 59.5413 -12921.7 GPRESSURE: 1705500 445.24 51.6126 -39.9775 50.5087 837.886 104.73 70.5725 -199.774 -898.485 PRESSAVG: 1705500 561.931 26.8902 0.730716 26.8902 530.586 135.814 -3.19662 139.304 -1162.91 GPRESSAVG: 1705500 564.531 19.454 1.71301 21.8944 535.471 149.55 -6.28585 123.195 -1171.93 ENERGY: 1705500 6502.1080 12308.8594 5027.7073 248.8132 -113563.6258 1447.4465 1.7490 0.0000 35368.6517 -52658.2907 309.8781 -88026.9424 -52470.3469 310.2418 -12016.5652 128.2135 455271.5257 -23.4632 -23.9761 SMD 1705600 -23.9349 -3.7266 -12.6389 0 -0 66.7601 PRESSURE: 1705600 -11475.8 -54.8932 -11.6649 -54.8932 -12284.9 34.6054 -16.0553 41.8283 -13802.2 GPRESSURE: 1705600 676.471 70.1414 -54.9058 141.257 -62.9219 70.9589 -199.852 86.1304 -1471.54 PRESSAVG: 1705600 663.062 -36.7999 1.30017 -36.7999 403.014 42.0977 -4.11728 47.0262 -1119.53 GPRESSAVG: 1705600 660.066 -29.2449 10.5712 -35.1545 410.495 30.9712 2.19937 65.1816 -1108.84 ENERGY: 1705600 6389.9399 12405.7504 5060.2095 250.2619 -113418.6830 1155.2498 2.4511 0.0000 35466.9721 -52687.8482 310.7396 -88154.8204 -52495.5385 310.7536 -12520.9584 -285.9971 456152.6660 -17.8172 -12.7608 SMD 1705700 -23.7136 -3.81384 -12.5536 0 -0 60.7689 PRESSURE: 1705700 -11387.2 148.879 20.7021 148.879 -11994.3 430.05 20.2343 430.637 -13727 GPRESSURE: 1705700 637.36 232.922 -0.543947 256.301 449.833 233.813 -114.285 247.961 -1416.91 PRESSAVG: 1705700 788.654 86.1368 38.1563 86.1368 381.365 112.626 36.3372 114.688 -1128.23 GPRESSAVG: 1705700 785.646 90.3942 35.3771 71.2156 375.371 110.266 30.3231 108.509 -1127.2 ENERGY: 1705700 6344.2007 12363.5409 5012.8941 238.0818 -113645.4144 1298.6495 2.3921 0.0000 35660.0261 -52725.6292 312.4310 -88385.6553 -52535.4099 310.9568 -12369.5140 -109.9062 455503.4271 13.9292 11.2716 SMD 1705800 -23.7022 -3.98749 -12.5546 0 -0 60.7645 PRESSURE: 1705800 -11775.6 104.709 98.8758 104.709 -12223.5 -56.49 101.83 -67.9686 -13845 GPRESSURE: 1705800 621.028 118.298 -59.1829 120.326 254.18 -154.479 111.589 -233.09 -1510.78 PRESSAVG: 1705800 705.129 164.171 29.4487 164.171 437.612 122.486 26.0596 116.816 -1118.34 GPRESSAVG: 1705800 703.863 154.844 25.9711 181.166 438.858 123.688 31.8246 121.481 -1124.43 ENERGY: 1705800 6500.8582 12280.2854 5022.7044 268.1508 -113384.4525 1203.6624 2.9287 0.0000 35419.2032 -52686.6596 310.3210 -88105.8627 -52498.4866 311.0268 -12614.7011 -211.8564 455648.2793 8.1338 6.0957 SMD 1705900 -24.2161 -3.94709 -12.3743 0 -0 48.1676 PRESSURE: 1705900 -11445.5 601.767 5.98809 601.767 -11987.3 620.287 15.3533 614.573 -13618.9 GPRESSURE: 1705900 773.069 322.899 -61.2162 349.527 498.409 448.766 87.4883 271.251 -1369.85 PRESSAVG: 1705900 680.012 78.7223 92.4505 78.7223 452.114 72.9846 100.708 65.4742 -1228.72 GPRESSAVG: 1705900 681.735 69.2186 90.8376 68.9785 444.328 72.3159 98.3662 58.1018 -1230.76 ENERGY: 1705900 6463.9863 12237.0656 4994.0218 249.8156 -113394.5058 1157.9223 3.8790 0.0000 35510.5432 -52777.2720 311.1213 -88287.8151 -52590.8014 311.0455 -12350.5906 -32.7891 455610.4240 -32.1981 -34.8977 SMD 1706000 -24.0414 -3.34981 -12.1349 0 -0 31.469 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1706000 -11275.6 318.003 -395.728 318.003 -11837.5 46.1016 -397.068 45.7895 -13872.9 GPRESSURE: 1706000 652.067 -53.4376 -439.921 182.414 540.032 100.547 -400.467 44.7005 -1523.38 PRESSAVG: 1706000 728.601 37.4963 -90.045 37.4963 563.643 75.9228 -85.9964 74.9785 -1253.66 GPRESSAVG: 1706000 723.036 49.9706 -90.4605 46.9385 557.786 72.6611 -82.1007 83.8859 -1249.77 TIMING: 1706000 CPU: 39697.7, 0.0234673/step Wall: 39697.7, 0.0234673/step, 27.9913 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1706000 6438.4596 12278.3916 5066.2834 250.3381 -113303.8888 1220.7094 1.9686 0.0000 35202.7570 -52844.9812 308.4247 -88047.7381 -52664.0964 310.8131 -12328.6513 -110.4280 456290.9132 12.8615 10.3518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1706000 WRITING COORDINATES TO DCD FILE AT STEP 1706000 WRITING COORDINATES TO RESTART FILE AT STEP 1706000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1706000 FINISHED WRITING RESTART VELOCITIES SMD 1706100 -23.7403 -3.22778 -12.5427 0 -0 59.7317 PRESSURE: 1706100 -11931.7 499.19 -100.533 499.19 -11689.1 239.367 -111.399 245.646 -13709.4 GPRESSURE: 1706100 376.344 387.273 -149.316 488.493 461.485 233.796 -314.116 161.073 -1347.79 PRESSAVG: 1706100 721.409 -24.0079 -82.9908 -24.0079 465.744 179.767 -88.9469 186.208 -1294.98 GPRESSAVG: 1706100 736.959 -21.9375 -83.4831 -18.7071 465.525 189.773 -85.0368 186.305 -1296.18 ENERGY: 1706100 6414.1094 12141.1904 5052.9254 242.4738 -113491.2301 1353.4704 1.2903 0.0000 35545.1516 -52740.6188 311.4245 -88285.7704 -52546.8481 310.0345 -12443.4205 -169.9885 455965.0677 -35.9414 -31.2307 SMD 1706200 -23.6881 -3.39451 -12.3237 0 -0 44.4482 PRESSURE: 1706200 -10716.7 242.698 -113.155 242.698 -11496.9 520.779 -121.45 527.386 -13202 GPRESSURE: 1706200 1173.54 187.504 64.0755 189.059 554.396 449.843 91.2928 472.593 -1012.18 PRESSAVG: 1706200 769.066 155.604 -36.1006 155.604 447.396 254.34 -47.2864 260.528 -1076.59 GPRESSAVG: 1706200 761.887 150.606 -33.2335 145.967 448.019 255.481 -56.0551 258.327 -1073.83 ENERGY: 1706200 6387.5799 12326.2287 5071.4006 246.5407 -113614.4681 1538.6131 1.5273 0.0000 35212.2145 -52830.3633 308.5075 -88042.5778 -52644.2654 310.4423 -11805.1897 238.5854 456216.4388 46.6231 45.3601 SMD 1706300 -23.8859 -3.59196 -12.2109 0 -0 36.5385 PRESSURE: 1706300 -11574.5 10.2314 55.736 10.2314 -11451.6 83.7921 47.4091 87.2054 -13323.3 GPRESSURE: 1706300 421.793 134.99 241.319 -23.4975 278.677 54.4275 211.818 71.9513 -1296.03 PRESSAVG: 1706300 697.664 67.0408 -79.2248 67.0408 442.705 178.03 -87.0295 183.48 -1117.14 GPRESSAVG: 1706300 703.056 73.3457 -79.5197 76.8441 444.095 166.454 -87.3921 179.034 -1115.98 ENERGY: 1706300 6363.6257 12270.5102 5044.4185 248.8512 -113395.7409 1233.0949 1.1480 0.0000 35321.4120 -52912.6804 309.4642 -88234.0924 -52727.8743 309.5775 -12116.4571 -198.5198 455682.7514 7.7426 10.3915 SMD 1706400 -23.8386 -3.59827 -12.3279 0 -0 44.5953 PRESSURE: 1706400 -11540.8 -35.0822 -75.1794 -35.0822 -11566.6 17.9889 -93.3233 22.9806 -12895.9 GPRESSURE: 1706400 655.261 42.9378 -10.8648 24.0101 376.618 43.619 197.311 28.1183 -925.135 PRESSAVG: 1706400 641.438 9.53752 -118.912 9.53752 391.437 40.0192 -130.937 46.5171 -1108.96 GPRESSAVG: 1706400 640.998 7.79364 -110.282 5.18742 398.351 46.9651 -121.31 49.7712 -1115.98 ENERGY: 1706400 6285.5672 12254.0702 5056.9044 244.1094 -113220.9339 1172.4896 1.7233 0.0000 35330.3812 -52875.6887 309.5428 -88206.0698 -52690.7715 309.6019 -12001.0869 35.5812 456045.0406 -25.3602 -25.5449 SMD 1706500 -23.9695 -3.81907 -12.4599 0 -0 53.7005 PRESSURE: 1706500 -11891.8 -194.816 167.792 -194.816 -11519.9 277.068 156.751 273.484 -12952.4 GPRESSURE: 1706500 581.716 -20.5824 221.85 -171.75 444.282 284.101 264.62 398.183 -585.353 PRESSAVG: 1706500 572.555 33.8692 -94.8746 33.8692 464.373 130.909 -107.585 131.52 -1041.4 GPRESSAVG: 1706500 568.272 32.6802 -97.0065 29.7163 463.719 132.922 -111.727 135.971 -1034.98 ENERGY: 1706500 6448.1640 12305.2454 4916.3628 243.0213 -113482.5899 1431.5473 2.1138 0.0000 35248.8657 -52887.2697 308.8286 -88136.1354 -52702.1527 309.3552 -12121.3559 146.8820 456014.6198 -1.4892 -0.9957 SMD 1706600 -23.9062 -4.22071 -12.4617 0 -0 53.7537 PRESSURE: 1706600 -11966.1 -94.2345 -39.0809 -94.2345 -12196.5 402.858 -46.4131 397.151 -13682.5 GPRESSURE: 1706600 240.073 -8.16372 51.3821 -156.861 -48.5979 307.538 -63.4476 344.219 -1398.87 PRESSAVG: 1706600 604.473 4.15759 -23.7307 4.15759 476.477 80.0187 -31.0884 76.011 -1050.95 GPRESSAVG: 1706600 601.355 3.93965 -29.1245 4.53397 473.661 75.7223 -39.4617 72.2768 -1049.47 ENERGY: 1706600 6370.7422 12338.6105 5016.7433 231.7012 -113022.0059 1046.8951 1.6114 0.0000 35179.1770 -52836.5254 308.2181 -88015.7023 -52652.6121 308.8897 -12615.0545 -402.4657 456944.6712 9.9993 8.5161 SMD 1706700 -23.4427 -4.14241 -11.7701 0 -0 5.63396 PRESSURE: 1706700 -11505.2 227.196 99.3231 227.196 -11671.9 156.307 79.1943 146.755 -13424.9 GPRESSURE: 1706700 936.11 136.23 69.1845 223.127 625.411 141.721 106.985 170.147 -1100.96 PRESSAVG: 1706700 621.514 132.531 34.6024 132.531 418.213 112.485 21.9244 105.232 -1105.06 GPRESSAVG: 1706700 619.982 128.991 41.8276 135.586 423.052 103.602 28.9756 100.502 -1108.44 ENERGY: 1706700 6356.2247 12379.8462 4997.9172 230.3936 -113229.5639 1262.2341 1.9235 0.0000 35196.1661 -52804.8585 308.3669 -88001.0246 -52619.5841 309.0575 -12200.6813 153.5200 455899.6834 -21.7761 -21.8007 SMD 1706800 -23.2856 -3.62091 -11.956 0 -0 18.4795 PRESSURE: 1706800 -11244.4 -130.606 249.176 -130.606 -11411.1 -309.645 236.766 -313.759 -13561.7 GPRESSURE: 1706800 934.254 -1.55616 21.4312 -58.8472 622.55 -90.6674 170.788 31.7116 -1017.97 PRESSAVG: 1706800 686.682 3.6459 70.827 3.6459 454.414 121.884 56.7768 115.04 -1138.99 GPRESSAVG: 1706800 679.685 12.4434 59.3249 7.80168 457.163 125.559 62.6697 119.779 -1133.15 ENERGY: 1706800 6405.5198 12260.5834 4965.6172 249.0917 -113369.0849 1307.6497 1.3406 0.0000 35404.3073 -52774.9753 310.1905 -88179.2826 -52592.1105 310.5438 -12072.4100 179.6109 454959.3237 0.7005 1.2330 SMD 1706900 -23.3589 -3.97486 -11.8899 0 -0 13.8185 PRESSURE: 1706900 -11022.3 189.189 -84.7432 189.189 -11459.7 308.453 -93.7722 294.48 -13182.4 GPRESSURE: 1706900 1216.28 162.619 -107.691 -6.39377 618.083 326.522 -301.504 385.294 -1055.03 PRESSAVG: 1706900 802.616 122.877 108.623 122.877 428.129 97.2025 97.7002 86.4705 -1257.82 GPRESSAVG: 1706900 813.096 112.659 118.965 112.913 423.36 105.527 82.4437 86.5078 -1264.13 ENERGY: 1706900 6360.6512 12349.6033 5002.7228 255.6092 -113457.8463 1399.3433 1.5795 0.0000 35304.7823 -52783.5548 309.3185 -88088.3371 -52598.1149 310.1461 -11888.1567 259.7771 454642.1288 -9.0259 -9.2257 SMD 1707000 -23.4532 -4.38791 -12.2193 0 -0 36.6387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1707000 -11483.1 232.104 332.282 232.104 -12284.8 116.752 324.003 109.229 -12862.4 GPRESSURE: 1707000 725.904 262.412 532.23 143.616 186.905 79.8847 265.85 24.7114 -838.066 PRESSAVG: 1707000 783.37 81.5122 -58.6978 81.5122 386.298 98.1789 -68.2305 89.6567 -1125.14 GPRESSAVG: 1707000 783.061 87.6481 -67.5327 74.5732 389.849 95.8111 -58.8531 93.4529 -1126.67 TIMING: 1707000 CPU: 39721, 0.0233474/step Wall: 39721, 0.0233474/step, 27.8418 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1707000 6347.5465 12332.6348 5045.7844 240.6614 -113275.1657 1147.6458 1.0900 0.0000 35347.4565 -52812.3464 309.6924 -88159.8028 -52628.0460 310.2487 -12210.1110 24.9144 454016.9399 14.8431 15.4127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1707000 WRITING COORDINATES TO DCD FILE AT STEP 1707000 WRITING COORDINATES TO RESTART FILE AT STEP 1707000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1707000 FINISHED WRITING RESTART VELOCITIES SMD 1707100 -23.5599 -4.27657 -12.5879 0 -0 62.1778 PRESSURE: 1707100 -11553.5 -61.4562 44.1388 -61.4562 -12370.2 -273.355 35.979 -269.219 -13381.4 GPRESSURE: 1707100 806.879 -281.972 238.056 -153.916 236.339 -113.579 272.509 -218.001 -1409.5 PRESSAVG: 1707100 744.917 29.8596 9.58623 29.8596 436.68 57.6247 3.09426 56.4181 -1197.57 GPRESSAVG: 1707100 739.991 31.1324 15.8549 52.6342 439.213 45.5036 6.58659 52.4718 -1197.19 ENERGY: 1707100 6420.7667 12193.3347 5019.3322 242.9497 -113363.6471 1137.4230 2.1737 0.0000 35446.6848 -52900.9823 310.5618 -88347.6671 -52708.4124 310.0997 -12435.0348 -122.0946 453781.8914 -5.3232 -5.9947 SMD 1707200 -23.7383 -3.92735 -11.9796 0 -0 19.842 PRESSURE: 1707200 -11447.1 89.4087 41.5478 89.4087 -12002 96.1987 35.4058 97.5343 -13451.5 GPRESSURE: 1707200 739.186 79.3002 156.207 -96.0912 621.247 157.581 242.271 61.0546 -1486.91 PRESSAVG: 1707200 878.999 65.0934 71.3318 65.0934 298.063 -25.1806 61.9877 -22.467 -1165.02 GPRESSAVG: 1707200 876.513 67.5305 67.2817 59.2164 301.265 -5.95366 61.8675 -31.2311 -1165.23 ENERGY: 1707200 6309.8131 12156.4405 5041.8801 242.7302 -113047.5161 956.0895 2.2940 0.0000 35451.5329 -52886.7360 310.6043 -88338.2688 -52699.0925 309.6321 -12300.1835 -42.1591 453821.5919 4.0134 4.1833 SMD 1707300 -23.3192 -3.53175 -11.9868 0 -0 20.2766 PRESSURE: 1707300 -11716.7 336.143 -225.45 336.143 -11743.7 102.352 -233.649 97.5588 -13067.6 GPRESSURE: 1707300 855.011 289.247 -83.3139 296.931 720.825 116.489 48.3902 142.717 -931.776 PRESSAVG: 1707300 680.101 37.1921 -73.9992 37.1921 433.922 40.0579 -80.954 36.2023 -1086.64 GPRESSAVG: 1707300 685.413 40.1902 -71.8442 31.3448 426.074 34.2624 -86.5477 46.7539 -1086.59 ENERGY: 1707300 6493.0779 12265.3155 5016.7259 248.5796 -113614.5836 1339.0767 2.6912 0.0000 35403.3906 -52845.7263 310.1825 -88249.1169 -52661.5761 309.8579 -12175.9962 214.6868 453364.6466 9.1284 8.2992 SMD 1707400 -22.9904 -3.66803 -11.7673 0 -0 4.9546 PRESSURE: 1707400 -11704.2 380.979 -44.7382 380.979 -12063.5 168.676 -59.4436 168.902 -13671.3 GPRESSURE: 1707400 279.38 395.205 42.989 60.5312 34.5891 57.3434 67.5772 147.216 -1756.41 PRESSAVG: 1707400 651.122 59.0059 46.4886 59.0059 425.347 147.215 33.1041 143.4 -1165.47 GPRESSAVG: 1707400 654.076 55.1366 50.03 53.1845 423.35 134.26 32.2748 139.641 -1163.3 ENERGY: 1707400 6405.0092 12283.8743 5013.7583 230.2985 -112597.3350 785.3730 1.8103 0.0000 35140.6037 -52736.6077 307.8801 -87877.2114 -52549.0249 309.2743 -12479.6771 -480.8138 455525.0078 -29.6671 -28.6253 SMD 1707500 -22.9039 -3.55309 -11.6328 0 0 -4.45971 PRESSURE: 1707500 -12032.7 -158.594 -272.375 -158.594 -11994.4 217.003 -291.422 222.747 -13440 GPRESSURE: 1707500 244.651 19.285 47.2682 128.077 238.76 -22.8071 -161.387 106.127 -1530.4 PRESSAVG: 1707500 692.754 151.455 -95.8003 151.455 346.051 147.667 -111.301 147.439 -1009.08 GPRESSAVG: 1707500 684.026 153.093 -106.345 152.544 353.559 158.139 -102.61 148.198 -1017.99 ENERGY: 1707500 6431.4544 12256.4218 5055.3780 240.3612 -112883.4490 957.4460 2.8883 0.0000 35148.9307 -52790.5686 307.9531 -87939.4992 -52600.7201 308.6272 -12489.0172 -348.9949 455096.2456 9.9084 6.5301 SMD 1707600 -23.3359 -3.61721 -11.6692 0 0 -2.00213 PRESSURE: 1707600 -11491 37.3545 -210.981 37.3545 -11806.2 -20.516 -239.543 -15.6893 -13786.9 GPRESSURE: 1707600 746.163 44.7091 -19.3202 38.6017 293.39 -93.439 105.307 22.0352 -1355.53 PRESSAVG: 1707600 645.762 41.1322 21.2572 41.1322 502.531 89.0206 -3.5877 96.4057 -1068.38 GPRESSAVG: 1707600 652.016 33.2124 23.6341 52.6483 497.585 89.1315 -4.74663 104 -1059.89 ENERGY: 1707600 6403.7234 12237.5164 5108.6951 265.0366 -113301.8252 1173.9873 4.8383 0.0000 35318.7981 -52789.2300 309.4413 -88108.0281 -52601.9063 310.3937 -12361.3789 -105.3260 454349.0803 26.6377 29.9044 SMD 1707700 -23.7219 -3.71655 -11.6265 0 0 -5.04013 PRESSURE: 1707700 -11926.9 44.1869 -195.235 44.1869 -12050 528.16 -209.772 526.714 -13774.3 GPRESSURE: 1707700 361.489 -102.694 -97.039 -0.229162 117.741 355.585 66.7036 490.341 -1627.42 PRESSAVG: 1707700 590.647 40.3369 6.84231 40.3369 436.595 159.017 -12.4872 158.47 -982.688 GPRESSAVG: 1707700 585.709 45.0319 11.0651 34.1204 435.148 160.555 -17.3311 148.527 -981.363 ENERGY: 1707700 6365.9299 12250.7257 5037.2147 237.7466 -112951.4522 891.0588 2.4305 0.0000 35238.4440 -52927.9020 308.7373 -88166.3461 -52738.1304 310.1677 -12583.7245 -382.7302 455622.9191 14.8512 13.1650 SMD 1707800 -24.213 -3.77825 -11.98 0 -0 19.4551 PRESSURE: 1707800 -11427.9 445.973 -152.857 445.973 -11496.9 342.105 -168.245 330.648 -13152.2 GPRESSURE: 1707800 965.308 144.076 40.0546 307.549 599.923 232.819 -112.201 113.239 -1172.14 PRESSAVG: 1707800 582.252 38.9213 -14.8828 38.9213 585.387 151.489 -30.2129 143.438 -1135.45 GPRESSAVG: 1707800 582.075 34.1088 -6.68123 42.4822 586.926 147.496 -28.7119 141.435 -1144.17 ENERGY: 1707800 6442.5258 12176.8931 5042.0095 257.0480 -113190.4897 1088.2221 1.7533 0.0000 35309.2115 -52872.8264 309.3574 -88182.0379 -52684.4332 308.3914 -12025.6678 131.0304 454501.5166 10.7295 8.2788 SMD 1707900 -24.4516 -3.32388 -12.2636 0 -0 39.0864 PRESSURE: 1707900 -11288.7 -134.979 118.343 -134.979 -11444.4 307.079 96.2947 297.018 -13178.2 GPRESSURE: 1707900 909.941 -76.9104 8.92407 -120.795 698.422 311.104 70.0495 263.708 -940.95 PRESSAVG: 1707900 607.253 114.305 113.145 114.305 454.663 98.0615 93.8333 86.3125 -1098.5 GPRESSAVG: 1707900 605.703 117.895 90.8561 102.673 466.99 96.2739 97.2147 88.3496 -1092.15 ENERGY: 1707900 6456.9045 12229.3501 5055.5840 251.8814 -113395.4885 1251.0319 1.7149 0.0000 35281.4362 -52867.5855 309.1140 -88149.0217 -52681.6908 309.5496 -11970.4457 222.4711 455298.1731 -12.1944 -6.4867 SMD 1708000 -24.6254 -3.02174 -12.2909 0 -0 40.9151 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1708000 -11413.7 -416.458 -21.1395 -416.458 -12301.2 -68.9546 -44.501 -73.046 -13483.5 GPRESSURE: 1708000 362.385 -228.663 28.309 -274.798 -12.8213 85.2154 -264.392 136.862 -1404.89 PRESSAVG: 1708000 608.204 2.95318 13.1516 2.95318 451.759 86.8814 -7.05005 80.5638 -1040.3 GPRESSAVG: 1708000 608.401 15.6133 31.2295 -0.253562 445.634 84.25 -11.838 84.0019 -1043.17 TIMING: 1708000 CPU: 39744.4, 0.0233425/step Wall: 39744.4, 0.0233425/step, 27.8295 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1708000 6580.3777 12187.4593 5065.7062 252.3789 -112919.3973 940.3869 2.7651 0.0000 35191.3208 -52699.0024 308.3245 -87890.3232 -52515.3172 310.0283 -12399.4566 -351.7748 456569.8646 6.5530 3.6213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1708000 WRITING COORDINATES TO DCD FILE AT STEP 1708000 WRITING COORDINATES TO RESTART FILE AT STEP 1708000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1708000 FINISHED WRITING RESTART VELOCITIES SMD 1708100 -24.6719 -3.1289 -12.2794 0 -0 40.0473 PRESSURE: 1708100 -12199.4 -55.1858 230.545 -55.1858 -12178.3 53.251 218.752 39.7533 -13999.8 GPRESSURE: 1708100 296.307 33.6107 24.0597 26.0725 137.714 176.185 214.182 256.922 -1784.19 PRESSAVG: 1708100 594.084 -57.6439 -49.0475 -57.6439 453.092 28.8311 -68.1741 19.5166 -1047.86 GPRESSAVG: 1708100 604.916 -64.7275 -53.3554 -51.1057 446.028 46.9802 -76.7813 13.5011 -1045.03 ENERGY: 1708100 6431.7203 12295.1093 5002.7775 270.9531 -113378.3075 1206.1719 1.3881 0.0000 35475.3191 -52694.8681 310.8127 -88170.1872 -52509.0770 310.2998 -12792.5087 -450.0567 455807.4488 -0.2271 1.9710 SMD 1708200 -24.1151 -3.07264 -12.2673 0 -0 39.1372 PRESSURE: 1708200 -11970.7 200.55 -2.94889 200.55 -11347.3 254.858 -31.1734 253.212 -12455 GPRESSURE: 1708200 871.453 50.1708 211.872 17.4836 708.209 64.1265 64.1256 230.022 -423.511 PRESSAVG: 1708200 523.558 27.8083 11.0391 27.8083 465.449 107.177 -10.5709 98.5579 -974.352 GPRESSAVG: 1708200 525.212 21.4684 8.55908 34.5953 469.746 88.6784 4.40977 103.806 -975.764 ENERGY: 1708200 6345.4957 12258.8084 5055.5180 256.9368 -113236.4470 1128.9963 3.5324 0.0000 35400.8607 -52786.2987 310.1603 -88187.1594 -52598.7049 310.6139 -11924.3192 385.3837 455248.4696 4.8849 6.3981 LDB: ============= START OF LOAD BALANCING ============== 39793.5 LDB: ============== END OF LOAD BALANCING =============== 39793.5 SMD 1708300 -24.2017 -3.2841 -12.2423 0 -0 37.3303 PRESSURE: 1708300 -11927.4 303.37 -52.6069 303.37 -12202.8 278.157 -66.9344 277.663 -12892.1 GPRESSURE: 1708300 880.852 -9.00325 107.452 127.747 -9.50731 6.14232 -63.8381 -79.3116 -1039.86 PRESSAVG: 1708300 588.882 52.4459 -55.712 52.4459 479.314 12.3808 -76.6652 11.6065 -991.917 GPRESSAVG: 1708300 582.455 51.0621 -45.4586 51.7094 480.102 16.8715 -71.7293 11.1734 -996.465 ENERGY: 1708300 6469.0952 12247.7041 5054.5568 265.2796 -113318.4926 1173.6723 2.1699 0.0000 35256.4846 -52849.5300 308.8954 -88106.0147 -52665.9683 309.8802 -12340.7871 -56.1703 454914.2978 25.4263 22.0307 LDB: ============= START OF LOAD BALANCING ============== 39795.8 LDB: TIME 39795.8 LOAD: AVG 1.53574 MAX 1.57932 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25509 LDB: TIME 39795.8 LOAD: AVG 1.53574 MAX 1.57932 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25509 LDB: ============== END OF LOAD BALANCING =============== 39795.8 SMD 1708400 -24.1434 -3.59318 -11.8667 0 -0 11.1676 PRESSURE: 1708400 -12047 -86.604 79.3183 -86.604 -11780.9 82.8457 69.9149 79.1761 -13590.8 GPRESSURE: 1708400 318.804 -162.87 118.84 -136.722 547.449 127.43 -12.4 9.41131 -1622.08 PRESSAVG: 1708400 660.156 99.9827 44.4623 99.9827 458.619 76.6348 33.6693 73.0094 -1151.67 GPRESSAVG: 1708400 659.661 102.235 43.7837 97.4352 454.684 82.2619 34.1362 67.9028 -1146.02 ENERGY: 1708400 6459.3095 12287.9337 5023.4773 238.4119 -112911.8972 977.5631 3.2871 0.0000 35033.0180 -52888.8967 306.9375 -87921.9146 -52702.2696 309.8267 -12472.9149 -251.9416 456592.4167 -10.9638 -10.5588 SMD 1708500 -23.7529 -3.49627 -12.0357 0 -0 22.8356 PRESSURE: 1708500 -11374.8 186.905 -62.6795 186.905 -11361.7 86.9323 -71.5079 77.0244 -13219.8 GPRESSURE: 1708500 987.379 115.932 -17.3379 158.052 765.776 158.969 105.439 48.3585 -1252.34 PRESSAVG: 1708500 583.662 93.9202 63.5001 93.9202 509.998 39.2856 52.8504 30.7417 -1085.11 GPRESSAVG: 1708500 579.378 81.6378 59.3065 92.6838 506.659 43.9815 46.533 42.4667 -1084.57 ENERGY: 1708500 6403.4119 12245.9990 5013.3859 244.9038 -113191.0379 1170.3758 4.7038 0.0000 35305.5678 -52802.6898 309.3254 -88108.2576 -52623.7132 309.7809 -11985.4138 166.9401 456186.7590 2.8510 0.4890 SMD 1708600 -23.4873 -3.59628 -12.4662 0 -0 52.6769 PRESSURE: 1708600 -11666 139.951 211.219 139.951 -11633.8 -208.589 190.132 -216.717 -13189.6 GPRESSURE: 1708600 699.996 67.9972 106.194 66.1119 399.305 -113.322 261.588 -2.57925 -1207.24 PRESSAVG: 1708600 755.158 132.906 -40.1173 132.906 415.735 96.4162 -55.535 89.7446 -1166.46 GPRESSAVG: 1708600 753.262 142.812 -40.6369 139.834 419.828 86.7942 -50.1817 91.0498 -1168.87 ENERGY: 1708600 6540.2396 12329.0084 5023.9546 260.2063 -113378.3250 1282.3924 3.9364 0.0000 35124.9220 -52813.6653 307.7427 -87938.5873 -52637.2853 310.4377 -12163.1401 -35.9808 455671.7245 1.4764 1.4072 SMD 1708700 -23.2582 -3.87429 -12.6478 0 -0 65.2303 PRESSURE: 1708700 -11432.8 235.642 35.4281 235.642 -10872.4 0.230983 15.2079 -1.3451 -13026 GPRESSURE: 1708700 990.249 94.5592 104.257 129.958 1191.57 19.688 31.8744 -66.0225 -760.641 PRESSAVG: 1708700 579.319 23.331 124.936 23.331 503.023 11.2494 108.459 6.1363 -1120.93 GPRESSAVG: 1708700 585.549 25.693 127.24 25.6007 497.163 10.7441 94.7311 -4.13047 -1109.96 ENERGY: 1708700 6359.3872 12342.9404 5002.8165 263.7082 -113466.9561 1360.1956 3.9115 0.0000 35197.0626 -52936.9340 308.3748 -88133.9967 -52748.8874 309.2836 -11777.0858 473.7253 455591.2730 -12.8637 -9.0836 SMD 1708800 -23.6119 -4.55275 -12.4267 0 -0 49.7947 PRESSURE: 1708800 -11825.5 187.373 45.6673 187.373 -11901.6 -116.414 27.6309 -119.963 -13778.8 GPRESSURE: 1708800 480.513 192.969 -44.7098 149.075 404.582 -113.542 -75.1624 -84.1601 -1256.24 PRESSAVG: 1708800 637.044 39.4294 35.1622 39.4294 378.535 98.2065 14.719 93.545 -1134.27 GPRESSAVG: 1708800 632.584 34.9999 31.7519 27.9225 381.631 94.5841 16.2805 97.4379 -1137.54 ENERGY: 1708800 6340.6488 12249.8135 4983.2056 243.5863 -113374.7466 1153.9464 2.2220 0.0000 35366.7351 -53034.5888 309.8613 -88401.3239 -52843.9062 309.8707 -12501.9897 -123.7153 456505.0395 -39.5635 -41.1088 SMD 1708900 -23.4221 -4.41502 -12.1805 0 -0 32.619 PRESSURE: 1708900 -11444.5 -49.268 147.84 -49.268 -12039.9 62.2625 127.242 59.9142 -13544.9 GPRESSURE: 1708900 640.302 -74.5746 96.9532 154.914 144.088 34.7684 164.018 144.691 -1246.86 PRESSAVG: 1708900 575.475 -17.5614 60.3618 -17.5614 522.732 106.674 43.1001 102.705 -1044.16 GPRESSAVG: 1708900 578.467 -17.238 61.7278 -14.7627 518.743 113.424 41.1488 98.1614 -1049.8 ENERGY: 1708900 6515.1362 12206.1648 5016.1827 242.6436 -113346.6829 1217.3017 2.7476 0.0000 35218.0422 -52928.4641 308.5586 -88146.5063 -52739.6529 309.1939 -12343.1061 -154.1566 455870.2999 18.0170 15.8017 SMD 1709000 -23.6303 -4.00028 -12.3347 0 -0 43.2625 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1709000 -12096.8 -15.0692 248.887 -15.0692 -11527.3 -190.073 231.222 -189.819 -13210.2 GPRESSURE: 1709000 363.381 72.2211 -93.8872 258.883 483.093 -106.188 -28.9569 -158.371 -1125.02 PRESSAVG: 1709000 647.684 10.2023 103.321 10.2023 534.36 40.3081 82.4091 39.3883 -1145.68 GPRESSAVG: 1709000 650.773 5.29993 99.092 9.89397 542.232 42.5454 76.9166 39.6642 -1147.89 TIMING: 1709000 CPU: 39767.9, 0.0235243/step Wall: 39767.9, 0.0235243/step, 28.0397 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1709000 6428.9799 12257.7300 4988.5998 252.8396 -113301.4933 1184.3450 2.6158 0.0000 35106.0598 -53080.3235 307.5775 -88186.3833 -52891.7268 308.7862 -12278.1089 -92.8491 455800.7559 12.1208 15.0366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1709000 WRITING COORDINATES TO DCD FILE AT STEP 1709000 WRITING COORDINATES TO RESTART FILE AT STEP 1709000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1709000 FINISHED WRITING RESTART VELOCITIES SMD 1709100 -24.221 -3.68587 -12.611 0 -0 62.3934 PRESSURE: 1709100 -11729.7 -28.1743 451.227 -28.1743 -12056.8 -179.715 431.271 -172.606 -12681.9 GPRESSURE: 1709100 543.868 80.3067 134.305 78.9454 147.198 -45.6531 149.81 -193.535 -838.67 PRESSAVG: 1709100 606.518 -110.415 56.2156 -110.415 520.889 35.4805 37.3758 38.5366 -1105.89 GPRESSAVG: 1709100 602.159 -92.1763 58.2862 -116.228 519.186 29.8943 38.9198 52.1942 -1103.79 ENERGY: 1709100 6504.5563 12351.0164 5033.5637 261.2921 -113442.2336 1328.8718 1.6129 0.0000 34961.2734 -53000.0470 306.3089 -87961.3204 -52816.8145 308.1099 -12156.0955 -49.2014 456144.7704 7.1736 5.8520 SMD 1709200 -24.3646 -3.68541 -12.33 0 -0 42.802 PRESSURE: 1709200 -12154.9 -182.486 140.757 -182.486 -11632.8 -69.516 115.953 -63.1394 -13121.8 GPRESSURE: 1709200 260.093 -65.7295 -25.6133 -269.859 360.869 -175.973 -55.7769 -129.88 -1102.47 PRESSAVG: 1709200 549.414 -99.0788 85.1173 -99.0788 406.265 2.27747 61.9502 9.76903 -993.804 GPRESSAVG: 1709200 550.343 -105.777 90.2133 -101.396 407.726 1.74953 59.861 3.40378 -995.499 ENERGY: 1709200 6346.0868 12196.4984 4973.7986 253.0062 -113210.4320 943.9498 1.9337 0.0000 35329.0014 -53166.1570 309.5307 -88495.1584 -52976.0750 308.4667 -12303.1506 -160.5028 455851.3329 -12.7085 -12.4764 SMD 1709300 -24.5221 -3.63281 -12.2429 0 -0 36.6799 PRESSURE: 1709300 -11605.6 -341.703 -219.296 -341.703 -11848.5 431.607 -246.092 436.464 -13471.1 GPRESSURE: 1709300 690.277 -192.843 -141.506 -274.943 60.6879 381.645 -93.7009 431.358 -1158.79 PRESSAVG: 1709300 540.71 -44.7537 -59.5822 -44.7537 504.836 29.007 -87.3254 36.4729 -1116.57 GPRESSAVG: 1709300 543.544 -53.4219 -59.5777 -45.3344 508.161 29.0317 -68.9286 32.2017 -1116.91 ENERGY: 1709300 6491.2668 12370.3368 5009.3012 248.2893 -113398.0383 1140.7922 2.4235 0.0000 35003.1179 -53132.5106 306.6755 -88135.6285 -52944.1717 308.0811 -12308.3725 -135.9406 457300.9240 -23.6734 -21.7358 SMD 1709400 -24.2789 -3.53303 -12.3388 0 -0 43.2725 PRESSURE: 1709400 -11564.6 62.2068 439.808 62.2068 -11690.9 125.106 416.831 128.484 -13222.4 GPRESSURE: 1709400 680.542 32.8643 227.25 71.6959 480.484 154.705 201.477 172.983 -1043.14 PRESSAVG: 1709400 643.655 2.83833 26.5912 2.83833 460.982 51.4355 0.259487 52.5117 -1035.78 GPRESSAVG: 1709400 640.782 7.94416 23.4947 17.6335 458.782 46.8506 -7.26082 46.6643 -1032.06 ENERGY: 1709400 6501.3308 12188.8520 4989.6274 237.2412 -113541.9244 1137.5879 1.7326 0.0000 35390.7961 -53094.7564 310.0721 -88485.5525 -52914.0362 308.4454 -12159.2939 39.2968 455973.4024 22.9523 22.5009 SMD 1709500 -23.8743 -3.25621 -12.5391 0 -0 57.1155 PRESSURE: 1709500 -11755.8 355.676 -391.426 355.676 -11983.9 -45.6318 -404.892 -39.7931 -13113.3 GPRESSURE: 1709500 478.709 282.302 -62.6815 127.899 205.848 -125.072 -284.824 44.642 -1188.3 PRESSAVG: 1709500 691.688 7.59514 87.6171 7.59514 345.479 -4.56661 69.3711 0.0825689 -1134.46 GPRESSAVG: 1709500 695.963 -4.87355 89.1657 -2.34521 346.593 6.32156 63.5677 0.099756 -1133.81 ENERGY: 1709500 6413.3037 12171.2712 5012.8688 241.2173 -113253.0139 1191.6316 1.1190 0.0000 35072.5764 -53149.0259 307.2841 -88221.6023 -52964.3254 308.2216 -12284.3367 -167.9143 456006.2162 -32.4321 -30.4190 SMD 1709600 -23.0205 -3.30453 -12.6429 0 -0 64.2594 PRESSURE: 1709600 -11419.3 -121.419 -218.392 -121.419 -11705.1 21.776 -232.075 31.8176 -13183.1 GPRESSURE: 1709600 837.475 -58.6519 -181.107 58.2982 593.098 59.1923 -123.413 -142.121 -807.251 PRESSAVG: 1709600 578.84 -69.8471 66.0167 -69.8471 489.937 33.7774 55.5976 40.8905 -1000.41 GPRESSAVG: 1709600 580.502 -65.4291 66.5371 -67.8711 490.076 36.8541 54.9072 37.612 -1002.36 ENERGY: 1709600 6444.9492 12313.0198 5061.0188 253.1692 -113343.4808 1273.8925 0.9691 0.0000 35028.5642 -52967.8981 306.8985 -87996.4623 -52788.1169 308.0807 -12102.5052 207.7741 455181.5966 22.7891 22.7391 SMD 1709700 -23.2696 -3.33986 -12.346 0 -0 43.564 PRESSURE: 1709700 -11479.7 -195.955 391.744 -195.955 -11965.1 -19.8555 376.471 -12.6345 -12899.2 GPRESSURE: 1709700 504.979 56.9201 108.205 -73.5265 294.714 -42.8778 11.1993 -0.227153 -827.46 PRESSAVG: 1709700 587.375 -39.5988 110.9 -39.5988 448.789 -46.6113 94.4013 -38.5616 -1014.2 GPRESSAVG: 1709700 584.266 -28.9711 114.846 -30.9129 443.139 -58.9465 89.6318 -33.904 -1011.19 ENERGY: 1709700 6438.4249 12288.4461 5057.7616 246.2937 -113704.3927 1401.7600 0.8916 0.0000 35374.9894 -52895.8256 309.9337 -88270.8149 -52715.2360 309.6657 -12114.6981 -9.2557 455279.3295 7.3224 5.4052 SMD 1709800 -23.6408 -3.23767 -12.076 0 -0 24.7372 PRESSURE: 1709800 -12326.4 -208.406 762.805 -208.406 -11666.5 -143.771 746.284 -141.192 -13424.1 GPRESSURE: 1709800 124.501 -80.9484 291.179 -140.919 402.291 -188.106 279.957 -96.9917 -1393.23 PRESSAVG: 1709800 581.818 -35.0825 153.008 -35.0825 534.853 -60.425 136.518 -55.9296 -1018.63 GPRESSAVG: 1709800 586.363 -35.4822 143.852 -45.7425 535.68 -57.6186 141.783 -61.4221 -1021.42 ENERGY: 1709800 6357.9002 12293.0291 5025.2391 241.3488 -113100.8748 1105.7267 0.6499 0.0000 35258.1852 -52818.7958 308.9103 -88076.9810 -52632.6900 310.0924 -12472.3404 -288.8131 455683.7208 32.6797 33.5417 SMD 1709900 -24.018 -3.52739 -12.0956 0 -0 26.0234 PRESSURE: 1709900 -12114.2 125.926 94.3145 125.926 -12453.2 316.433 82.6825 310.83 -13308.4 GPRESSURE: 1709900 399.205 188.571 50.4546 168.225 34.5695 277.207 87.1729 193.815 -1203.39 PRESSAVG: 1709900 564.701 64.1526 135.286 64.1526 493.06 109.63 120.319 106.546 -1070.17 GPRESSAVG: 1709900 563.525 65.6897 137.666 73.7683 497.809 109.851 115.481 113.465 -1067.9 ENERGY: 1709900 6375.9194 12293.6151 5059.9956 255.2228 -113356.8200 1230.2827 0.6367 0.0000 35347.2440 -52793.9036 309.6906 -88141.1476 -52608.8066 310.0569 -12625.2551 -256.5375 455722.4674 -4.1353 -2.1886 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1710000 -24.0143 -3.48204 -12.245 0 -0 36.3348 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1710000 -11914.9 -47.2961 -101.36 -47.2961 -11997 69.1116 -108.078 62.597 -12702.6 GPRESSURE: 1710000 533.983 43.3774 -90.3822 122.413 580.831 -54.3313 -134.851 70.0395 -591.56 PRESSAVG: 1710000 641.83 69.0654 79.7686 69.0654 327.091 106.139 70.2065 101.27 -947.285 GPRESSAVG: 1710000 631.432 63.9423 78.8068 62.999 331.403 107.351 80.5907 101.911 -952.498 TIMING: 1710000 CPU: 39791.3, 0.0234334/step Wall: 39791.3, 0.0234334/step, 27.9248 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710000 6368.9515 12354.1665 5005.4659 250.3599 -113680.8700 1422.5821 2.9567 0.0000 35446.7124 -52829.6750 310.5620 -88276.3874 -52641.7651 310.0492 -12204.8286 174.4182 454692.7387 7.2119 3.4459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1710000 WRITING COORDINATES TO DCD FILE AT STEP 1710000 WRITING COORDINATES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART VELOCITIES SMD 1710100 -23.9887 -3.22059 -12.0952 0 -0 25.8628 PRESSURE: 1710100 -11550.2 47.8842 137.804 47.8842 -11952 -258.449 139.793 -252.925 -13155 GPRESSURE: 1710100 786.564 232.93 137.695 181.152 58.7857 -359.34 62.1562 -12.3252 -1272.42 PRESSAVG: 1710100 601.146 93.4674 174.776 93.4674 368.107 31.5987 172.472 31.213 -935.512 GPRESSAVG: 1710100 610.276 99.3505 161.667 102.09 365.965 23.4209 171.553 30.6094 -945.875 ENERGY: 1710100 6439.3701 12355.5814 5003.6164 239.2582 -113303.4159 1170.2393 2.3350 0.0000 35284.8971 -52808.1185 309.1443 -88093.0156 -52623.7091 309.9578 -12219.0798 -142.3575 456173.9773 11.2471 10.1220 SMD 1710200 -23.8902 -3.30854 -12.4388 0 -0 49.6628 PRESSURE: 1710200 -11465.4 -378.125 33.6151 -378.125 -11897.4 -119.454 35.3545 -121.698 -13381.1 GPRESSURE: 1710200 528.683 -154.655 24.2877 -37.7463 319.518 11.3162 -80.8072 129.233 -1510.49 PRESSAVG: 1710200 694.657 96.8519 180.775 96.8519 310.122 86.6925 181.677 85.3688 -1011.29 GPRESSAVG: 1710200 686.842 97.256 182.695 91.4377 307.905 90.9247 178.198 87.6156 -996.826 ENERGY: 1710200 6476.2013 12247.6620 4967.0903 243.7261 -113229.7363 1284.7854 2.6333 0.0000 35167.2178 -52840.4200 308.1133 -88007.6378 -52654.2544 308.6234 -12247.9953 -220.7620 456895.4661 -2.1692 -0.6928 SMD 1710300 -23.6979 -3.38227 -12.4736 0 -0 52.0102 PRESSURE: 1710300 -11103.7 -171.73 88.0538 -171.73 -11827.3 -159.412 89.5939 -164.939 -12818.7 GPRESSURE: 1710300 690.26 -30.7428 -145.162 58.8272 455.738 7.26399 46.1463 54.468 -903.089 PRESSAVG: 1710300 735.525 -12.6956 143.327 -12.6956 344.63 5.48291 144.537 0.741624 -1076.23 GPRESSAVG: 1710300 729.257 -22.0805 146.673 -13.0614 345.569 17.5394 148.581 -8.52133 -1078.8 ENERGY: 1710300 6371.8062 12318.1578 4974.1657 254.3954 -113473.1357 1325.5616 2.1072 0.0000 35426.5203 -52800.4215 310.3851 -88226.9418 -52616.3626 309.5658 -11916.5718 80.9697 457235.5444 1.3095 -1.3240 SMD 1710400 -23.2846 -3.68192 -12.2242 0 -0 34.6143 PRESSURE: 1710400 -11206.9 -461.108 81.8567 -461.108 -11778.5 -204.857 75.5408 -209.545 -13101.9 GPRESSURE: 1710400 1055.45 -211.602 61.2403 -260.544 478.891 -34.2847 90.8061 -90.1379 -982.57 PRESSAVG: 1710400 671.49 -42.2581 150.932 -42.2581 333.042 33.5159 152.939 26.9241 -1021.14 GPRESSAVG: 1710400 679.129 -40.5776 151.503 -48.4556 336.661 31.9563 154.159 32.9868 -1020.77 ENERGY: 1710400 6390.2207 12308.8174 5054.4162 247.0720 -113704.0909 1587.4230 3.0526 0.0000 35345.7134 -52767.3756 309.6772 -88113.0890 -52581.1429 309.9855 -12029.1254 183.9243 457686.1087 -5.5373 -1.6617 SMD 1710500 -23.0668 -4.16924 -12.5049 0 -0 54.0453 PRESSURE: 1710500 -11276.2 -505.105 438.553 -505.105 -11830.3 169.959 439.6 169.482 -13006.8 GPRESSURE: 1710500 832.735 -82.1083 183.183 -257.715 509.328 251.451 387.824 145.388 -1087.5 PRESSAVG: 1710500 710.001 -150.198 127.621 -150.198 358.288 68.5294 126.563 63.8429 -1117.23 GPRESSAVG: 1710500 712.309 -141.696 124.37 -153.873 356.495 69.3792 120.289 61.773 -1118.52 ENERGY: 1710500 6399.5612 12309.0392 5030.2387 264.0695 -113449.4167 1417.9309 1.8947 0.0000 35244.1182 -52782.5643 308.7870 -88026.6825 -52596.4113 309.3114 -12037.7709 84.8539 457519.4994 -16.3139 -16.5716 SMD 1710600 -23.3753 -4.08833 -12.9124 0 -0 82.2901 PRESSURE: 1710600 -11328.8 55.2082 291.802 55.2082 -11719.9 -7.85007 292.291 -1.67813 -12476.9 GPRESSURE: 1710600 965.444 9.58858 108.777 100.403 792.987 120.289 307.026 58.6547 -361.074 PRESSAVG: 1710600 718.896 70.255 170.357 70.255 454.269 150.184 166.501 154.323 -1129.96 GPRESSAVG: 1710600 724.475 60.2148 184.625 75.4342 449.535 137.735 174.8 154.626 -1130.78 ENERGY: 1710600 6369.6687 12309.3484 5075.2964 250.4062 -113682.6423 1667.1697 2.1445 0.0000 35213.5459 -52795.0626 308.5192 -88008.6085 -52611.6322 308.9690 -11841.8576 465.7856 456601.5430 14.4015 14.4090 SMD 1710700 -23.9074 -3.96159 -12.4847 0 -0 52.5034 PRESSURE: 1710700 -11645.3 46.4609 -249.398 46.4609 -12029.9 -96.2122 -258.862 -82.6022 -13632 GPRESSURE: 1710700 617.478 -140.05 -13.4889 -73.2544 211.363 172.001 -171.28 82.9162 -1296.13 PRESSAVG: 1710700 823.294 70.713 47.2038 70.713 354.296 8.38429 42.5978 21.0822 -1113.91 GPRESSAVG: 1710700 817.85 64.3578 41.9431 77.4973 356.549 11.921 39.4191 24.8585 -1108.45 ENERGY: 1710700 6438.8266 12359.0075 5046.9146 249.2652 -113377.9709 1387.1439 1.9167 0.0000 35247.6854 -52647.2110 308.8183 -87894.8964 -52466.0050 309.7949 -12435.7394 -155.7643 457135.2179 21.2255 21.9813 SMD 1710800 -23.593 -3.51462 -12.4022 0 -0 46.7025 PRESSURE: 1710800 -11545.9 128.296 -297.189 128.296 -11195.2 -90.3879 -298.268 -85.7624 -12538 GPRESSURE: 1710800 784.859 105.515 -17.6609 63.9754 642.617 81.5191 100.405 -108.747 -559.454 PRESSAVG: 1710800 704.388 -55.1346 69.535 -55.1346 271.401 63.7616 62.4232 72.2582 -967.628 GPRESSAVG: 1710800 707.223 -56.6704 58.0149 -60.7592 268.515 64.702 60.3373 74.0156 -971.961 ENERGY: 1710800 6375.0071 12284.1585 5015.5262 252.9075 -113633.8796 1479.5488 1.5328 0.0000 35544.0784 -52681.1203 311.4151 -88225.1986 -52493.5990 310.2983 -11759.6958 289.3403 457103.7246 2.7205 1.2588 SMD 1710900 -23.5188 -3.95231 -12.4768 0 -0 51.8189 PRESSURE: 1710900 -11444.2 104.539 146.163 104.539 -12216.6 -53.8959 143.07 -48.0418 -13561.3 GPRESSURE: 1710900 1026.06 -93.2618 66.9271 14.8381 -77.7316 -67.0121 131.839 -2.69097 -1323.26 PRESSAVG: 1710900 684.774 -3.59042 161.992 -3.59042 375.594 48.5688 160.63 57.2155 -1073.59 GPRESSAVG: 1710900 675.617 9.0014 173.996 -17.9015 374.139 50.9776 149.546 53.4867 -1073.68 ENERGY: 1710900 6518.4015 12393.3627 5009.9209 262.9844 -113413.7171 1244.0189 1.1592 0.0000 35276.3367 -52707.5327 309.0693 -87983.8694 -52520.5973 310.1375 -12407.3261 -124.9778 458525.2707 -4.4057 -7.9744 SMD 1711000 -23.8342 -4.28014 -12.6128 0 -0 61.1973 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1711000 -11880.5 138.004 203.1 138.004 -11749.5 -350.318 214.473 -341.14 -13361.4 GPRESSURE: 1711000 622.354 -17.0614 304.373 99.3167 351.226 -153.456 143.627 -81.2637 -1035.41 PRESSAVG: 1711000 638.211 125.948 126.182 125.948 387.117 13.0076 131.344 19.7476 -1071.56 GPRESSAVG: 1711000 643.837 130.269 124.949 136.602 388.719 9.51955 129.374 29.3415 -1067.07 TIMING: 1711000 CPU: 39814.9, 0.0236209/step Wall: 39814.9, 0.0236209/step, 28.1417 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1711000 6537.8416 12303.4201 5084.1431 261.0322 -113714.0476 1567.2370 1.0099 0.0000 35306.5578 -52652.8059 309.3341 -87959.3637 -52473.4439 310.6630 -12330.4452 -20.6084 457567.5058 -15.4095 -11.5033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1711000 WRITING COORDINATES TO DCD FILE AT STEP 1711000 WRITING COORDINATES TO RESTART FILE AT STEP 1711000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1711000 FINISHED WRITING RESTART VELOCITIES SMD 1711100 -24.3105 -3.97048 -12.7222 0 -0 68.7254 PRESSURE: 1711100 -11893.1 182.111 603.345 182.111 -12219.6 -186.209 605.719 -185.737 -13073.5 GPRESSURE: 1711100 437.523 37.6621 474.729 158.864 147.66 -110.188 344.15 -183.278 -1036.31 PRESSAVG: 1711100 754.051 86.5357 92.5938 86.5357 303.161 -20.2054 100.506 -11.6907 -994.264 GPRESSAVG: 1711100 748.893 77.1259 99.3343 93.7181 309.569 -17.9694 99.1904 -24.4541 -997.226 ENERGY: 1711100 6481.3408 12259.1492 5066.4829 243.1304 -113662.5485 1287.4150 1.6394 0.0000 35606.1298 -52717.2609 311.9588 -88323.3907 -52531.0958 310.4263 -12395.4168 -150.3751 457492.5924 20.9825 20.4120 SMD 1711200 -24.589 -3.81873 -12.7822 0 -0 72.8282 PRESSURE: 1711200 -11325.4 -107.531 510.806 -107.531 -11896.9 -63.4099 513.107 -51.9172 -12824.5 GPRESSURE: 1711200 1154.28 89.0209 361.584 68.6264 544.745 -81.9441 225.809 86.4577 -841.543 PRESSAVG: 1711200 715.409 18.6102 185.214 18.6102 373.524 -63.64 189.659 -55.6911 -1134.78 GPRESSAVG: 1711200 721.757 15.4054 168.621 21.0583 372.306 -61.958 201.412 -58.5628 -1144.59 ENERGY: 1711200 6497.0997 12278.9430 5020.3679 236.9357 -113438.8474 1349.9249 1.6586 0.0000 35289.2874 -52764.6303 309.1828 -88053.9176 -52581.3138 310.2444 -12015.6130 285.8264 456774.3497 -15.2807 -16.8418 SMD 1711300 -24.445 -4.00434 -12.458 0 -0 50.2323 PRESSURE: 1711300 -11731.9 -110.3 111.377 -110.3 -12218.7 -180.297 112.05 -168.914 -13427.5 GPRESSURE: 1711300 513.745 119.337 173.984 81.2738 -85.6817 -0.671385 73.2405 129.578 -1156.38 PRESSAVG: 1711300 672.918 55.8224 161.261 55.8224 397.821 25.7201 161.928 36.6727 -991.264 GPRESSAVG: 1711300 669.68 72.1153 175.827 47.2777 392.197 26.0932 163.724 49.5786 -981.976 ENERGY: 1711300 6443.4135 12373.9573 5036.6791 252.9488 -113757.4091 1455.4103 1.0870 0.0000 35379.3968 -52814.5162 309.9723 -88193.9131 -52629.4707 310.6115 -12459.3734 -242.7720 456811.4390 26.4915 26.6335 SMD 1711400 -23.9151 -3.71317 -12.6123 0 -0 60.8876 PRESSURE: 1711400 -11410.2 -20.2836 -34.6218 -20.2836 -11535.2 -188.255 -22.4873 -175.223 -12845.7 GPRESSURE: 1711400 800.2 138.805 -242.681 41.4401 614.096 -122.02 123.243 86.1301 -920.125 PRESSAVG: 1711400 641.787 61.9401 87.7138 61.9401 313.544 20.4663 93.2331 31.6829 -1054.4 GPRESSAVG: 1711400 642.622 52.5134 88.6022 60.4217 326.144 13.5107 85.2528 30.0848 -1066.22 ENERGY: 1711400 6501.3935 12308.7052 5095.0957 251.7097 -113639.3557 1275.2824 1.5378 0.0000 35465.9142 -52739.7171 310.7303 -88205.6313 -52553.2461 310.7210 -11930.3635 164.7236 456189.1007 -33.0234 -32.4851 SMD 1711500 -24.0716 -3.89933 -12.4888 0 -0 52.2363 PRESSURE: 1711500 -11626.1 118.474 465.944 118.474 -12365.8 -243.939 483.221 -242.281 -13271.1 GPRESSURE: 1711500 390.884 181.993 206.202 186.59 -2.48432 -155.921 334.393 -165.43 -1161.11 PRESSAVG: 1711500 513.054 48.1444 149.658 48.1444 446.107 -0.488335 165.62 6.63561 -894.493 GPRESSAVG: 1711500 511.215 52.4616 140.836 42.8278 442.079 9.1831 170.301 9.82109 -885.081 ENERGY: 1711500 6470.0197 12216.9752 5032.5521 259.0717 -113253.1800 1072.5082 0.9383 0.0000 35419.4558 -52781.6592 310.3232 -88201.1150 -52589.7037 310.5938 -12420.9803 -257.5688 457328.2909 21.5561 22.7379 SMD 1711600 -24.3265 -4.0396 -12.2789 0 -0 37.5827 PRESSURE: 1711600 -11616.5 131.569 330.924 131.569 -11797.6 -43.9202 346.369 -33.4282 -13078.8 GPRESSURE: 1711600 495.526 250.02 175.52 107.226 435.502 77.2399 361.903 62.3353 -1098.11 PRESSAVG: 1711600 565.692 129.564 170.516 129.564 358.929 -58.2927 187.226 -52.8552 -925.657 GPRESSAVG: 1711600 570.006 115.664 168.963 135.64 359.07 -68.4098 193.865 -48.3896 -927.043 ENERGY: 1711600 6494.2599 12286.1633 5012.3543 263.4256 -113634.5571 1414.7740 0.7475 0.0000 35338.0455 -52824.7870 309.6100 -88162.8325 -52639.5977 310.3338 -12164.2809 -55.6946 455573.6325 -0.3454 0.6777 SMD 1711700 -24.292 -4.08979 -12.5152 0 -0 53.9313 PRESSURE: 1711700 -11707.6 115.248 451.824 115.248 -11552.9 -151.225 457.157 -147.704 -12564.6 GPRESSURE: 1711700 729.768 8.41887 302.921 208.775 914.378 34.2826 408.276 -42.0817 -538.38 PRESSAVG: 1711700 523.396 -15.0355 198.367 -15.0355 486.171 32.2384 211.772 39.6896 -1006.74 GPRESSAVG: 1711700 520.946 -4.88636 205.411 -6.39543 490.603 30.6389 204.328 21.3742 -1012.33 ENERGY: 1711700 6363.0414 12262.4356 5029.0063 248.1246 -113681.6841 1374.0251 1.0402 0.0000 35420.4240 -52983.5869 310.3317 -88404.0109 -52790.0824 309.6681 -11941.7164 368.5889 456185.4344 0.9428 -0.2607 SMD 1711800 -23.7869 -4.12504 -12.5454 0 -0 55.9554 PRESSURE: 1711800 -12024.2 217.853 -173.815 217.853 -11987.7 -80.3541 -168.927 -77.3339 -13006.6 GPRESSURE: 1711800 443.607 109.798 41.7285 19.7793 358.68 64.9532 58.9132 261.764 -1118.46 PRESSAVG: 1711800 603.703 75.6888 135.283 75.6888 397.543 48.8719 140.274 52.4454 -975.826 GPRESSAVG: 1711800 604.42 68.6768 130.177 66.1778 389.867 57.0464 143.435 60.1947 -963.614 ENERGY: 1711800 6449.6353 12283.0532 4980.2163 240.5264 -113735.7813 1480.9458 2.4043 0.0000 35279.0083 -53019.9916 309.0927 -88298.9999 -52833.8439 308.9998 -12339.4743 -105.3897 456323.3616 8.4731 10.2239 SMD 1711900 -23.9135 -4.064 -12.4123 0 -0 46.642 PRESSURE: 1711900 -11623.2 -47.9959 380.056 -47.9959 -11988.1 273.893 389.2 271.143 -13138.4 GPRESSURE: 1711900 544.08 -207.916 403.885 -245.486 74.4797 306.762 339.571 345.391 -1128.86 PRESSAVG: 1711900 585.938 -12.4889 221.49 -12.4889 299.911 -90.5396 230.134 -89.1123 -967.68 GPRESSAVG: 1711900 588.566 -21.3897 216.741 -10.7703 300.134 -84.16 218.238 -80.5511 -967.543 ENERGY: 1711900 6447.4523 12343.9943 5066.5760 229.2539 -113735.9432 1417.2471 1.3407 0.0000 35260.7986 -52969.2803 308.9332 -88230.0789 -52784.1721 309.2550 -12249.9258 -170.1013 456960.4828 -27.2771 -26.2808 SMD 1712000 -23.8292 -4.08764 -12.1353 0 -0 27.326 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1712000 -12137.1 -182.228 132.862 -182.228 -11686.5 269.987 134.077 275.72 -13231.3 GPRESSURE: 1712000 510.66 -122.435 80.8081 -17.8846 649.22 34.6726 165.423 147.216 -764.969 PRESSAVG: 1712000 533.048 68.5084 191.399 68.5084 382.669 43.2397 199.175 46.6345 -904.472 GPRESSAVG: 1712000 526.843 90.8205 198.562 66.7826 384.391 30.8912 200.288 40.1842 -906.081 TIMING: 1712000 CPU: 39838.4, 0.02346/step Wall: 39838.4, 0.02346/step, 27.9435 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1712000 6407.0383 12420.4642 5008.3446 245.7883 -113848.8961 1472.9750 0.9945 0.0000 35192.3760 -53100.9153 308.3337 -88293.2913 -52909.7333 309.4814 -12351.6175 131.6370 456806.3675 3.7482 1.7176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1712000 WRITING COORDINATES TO DCD FILE AT STEP 1712000 WRITING COORDINATES TO RESTART FILE AT STEP 1712000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1712000 FINISHED WRITING RESTART VELOCITIES SMD 1712100 -23.7341 -4.09272 -12.4352 0 -0 48.0966 PRESSURE: 1712100 -12676.7 -50.5265 473.187 -50.5265 -12013.4 269.526 479.672 272.77 -13250.2 GPRESSURE: 1712100 146.534 -167.928 283.989 -104.255 244.389 89.1998 279.972 297.838 -847.109 PRESSAVG: 1712100 492.187 -84.517 240.788 -84.517 522.522 198.55 246.467 198.852 -1037.74 GPRESSAVG: 1712100 489.745 -87.9185 240.863 -81.0933 520.356 190.989 259.555 196.486 -1046.5 ENERGY: 1712100 6411.5214 12306.6341 4970.5137 246.3242 -113630.1574 1317.8749 1.6577 0.0000 35329.9031 -53045.7284 309.5386 -88375.6314 -52860.1960 309.4679 -12646.7534 -152.0619 456785.7640 -7.6786 -12.1328 SMD 1712200 -23.8051 -3.92051 -12.3574 0 -0 42.616 PRESSURE: 1712200 -11858.2 128.214 326.752 128.214 -11261.6 71.7627 333.08 64.9956 -12458.2 GPRESSURE: 1712200 855.744 -156.494 33.9506 -11.7583 622.151 -56.5532 106.295 84.1749 -461.737 PRESSAVG: 1712200 439.256 -12.1485 55.1015 -12.1485 517.641 29.8804 60.6665 26.8898 -920.343 GPRESSAVG: 1712200 436.761 -20.2438 50.6404 -5.84626 518.96 37.7883 48.7381 33.0869 -924.971 ENERGY: 1712200 6332.1897 12310.8195 5026.4164 247.0328 -113427.5383 1240.3415 2.8485 0.0000 35205.5391 -53062.3508 308.4490 -88267.8899 -52873.0069 308.9361 -11859.3405 338.7194 456509.6540 12.1847 10.2499 LDB: ============= START OF LOAD BALANCING ============== 39887.5 LDB: ============== END OF LOAD BALANCING =============== 39887.5 SMD 1712300 -24.5553 -3.75381 -11.944 0 -0 13.8273 PRESSURE: 1712300 -11693.6 -31.4055 -145.177 -31.4055 -12086.2 402.068 -139.364 407.176 -13278.4 GPRESSURE: 1712300 504.687 -62.0856 -193.085 -110.164 32.5986 271.279 -150.994 98.7779 -1394.9 PRESSAVG: 1712300 558.31 -3.30617 -25.8694 -3.30617 522.347 151.265 -19.1115 151.078 -1038.09 GPRESSAVG: 1712300 553.84 1.04998 -41.3172 -15.6776 520.685 157.122 -11.8124 147.006 -1033.5 ENERGY: 1712300 6469.2268 12355.6072 4984.2867 242.8641 -113601.2041 1118.6552 2.3369 0.0000 35225.2950 -53202.9322 308.6221 -88428.2272 -53015.3304 308.5029 -12352.7149 -285.8707 456568.2874 14.1883 13.6741 LDB: ============= START OF LOAD BALANCING ============== 39889.8 LDB: TIME 39889.8 LOAD: AVG 1.54632 MAX 1.58463 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26502 LDB: TIME 39889.8 LOAD: AVG 1.54632 MAX 1.58463 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26502 LDB: ============== END OF LOAD BALANCING =============== 39889.8 SMD 1712400 -24.7657 -3.02685 -12.3911 0 -0 44.8227 PRESSURE: 1712400 -11447.6 -188.22 297.44 -188.22 -11923.6 614.38 289.084 621.023 -13188.9 GPRESSURE: 1712400 432.31 -44.9662 429.446 43.589 156.479 273.083 218.536 456.24 -1248.82 PRESSAVG: 1712400 470.244 -45.2828 5.34474 -45.2828 489.917 169.148 4.96873 175.845 -1040.4 GPRESSAVG: 1712400 479.409 -46.303 21.5466 -38.4469 491.809 170.037 3.93177 175.994 -1039.25 ENERGY: 1712400 6480.9732 12230.7452 5072.2740 240.1777 -113753.4095 1236.1589 1.0626 0.0000 35149.2002 -53342.8177 307.9554 -88492.0179 -53161.2070 308.7768 -12186.6928 -220.0114 455883.3102 -26.7450 -22.6771 SMD 1712500 -24.6227 -2.84259 -12.761 0 -0 70.4534 PRESSURE: 1712500 -11630.9 -100.997 280.903 -100.997 -11194.9 372.403 266.342 369.534 -13267.8 GPRESSURE: 1712500 410.618 58.2371 44.2061 64.4426 586.191 305.969 101.245 460.378 -1049.09 PRESSAVG: 1712500 512.17 17.5807 177.589 17.5807 583.327 212.814 163.288 214.911 -1059.02 GPRESSAVG: 1712500 521.484 15.592 183.76 19.9114 571.933 210.357 154.166 214.49 -1051.68 ENERGY: 1712500 6380.2249 12238.9226 5048.2042 248.2426 -113942.0937 1567.8640 1.4052 0.0000 35191.9771 -53265.2531 308.3302 -88457.2301 -53073.9540 308.1473 -12031.1708 -17.4279 456333.1940 12.1590 13.9114 SMD 1712600 -24.227 -3.25358 -12.7931 0 -0 72.6134 PRESSURE: 1712600 -11729.2 41.2325 159.618 41.2325 -11416.2 469.564 132.226 459.169 -12968.5 GPRESSURE: 1712600 614.96 214.231 110.351 -32.961 561.451 372.528 110.919 323.124 -1039.23 PRESSAVG: 1712600 477.961 54.2487 42.9266 54.2487 536.328 184.03 19.7052 180.069 -1086.04 GPRESSAVG: 1712600 479.642 45.8791 34.7998 59.3391 550.519 174.52 29.7869 175.399 -1089.28 ENERGY: 1712600 6379.5471 12356.0251 5026.6645 240.8099 -113643.6083 1296.6657 2.9528 0.0000 35096.4520 -53244.4911 307.4933 -88340.9431 -53055.3662 308.4064 -12037.9769 45.7275 457023.8716 -23.9162 -19.7073 SMD 1712700 -23.6247 -3.505 -13.0929 0 -0 93.376 PRESSURE: 1712700 -12275.4 68.502 38.3232 68.502 -11137.5 653.167 17.2023 634.129 -12715.4 GPRESSURE: 1712700 717.116 -62.3883 -153.299 5.65539 786.773 425.879 -64.5497 288.216 -794.144 PRESSAVG: 1712700 487.408 64.8874 57.9338 64.8874 550.376 197.969 35.6425 182.703 -1020.68 GPRESSAVG: 1712700 483.845 61.8883 61.7326 66.6979 543.193 200.73 33.3009 190.087 -1012.6 ENERGY: 1712700 6503.0599 12252.5595 5041.3049 250.6227 -113919.1484 1518.9474 3.5174 0.0000 35145.2178 -53203.9187 307.9205 -88349.1365 -53022.0479 308.7543 -12042.7433 236.5817 456468.7283 5.7011 4.8121 SMD 1712800 -23.9856 -3.80241 -12.6552 0 -0 62.8956 PRESSURE: 1712800 -12364.5 172.463 322.097 172.463 -11844.1 325.371 309.101 299.562 -12993.1 GPRESSURE: 1712800 536.106 127.005 129.131 134.029 392.909 -9.10514 -49.5071 -3.97603 -1052.31 PRESSAVG: 1712800 469.283 -39.2372 -30.1352 -39.2372 573.541 154.865 -41.4507 133.121 -1066.61 GPRESSAVG: 1712800 469.41 -29.5033 -25.1444 -57.9999 580.587 163.68 -37.5247 115.386 -1077.09 ENERGY: 1712800 6466.5127 12323.9458 5019.6863 237.9417 -113934.2576 1443.6385 2.9096 0.0000 35225.1268 -53214.4962 308.6207 -88439.6230 -53023.1988 308.4374 -12400.5578 -41.0983 455974.6569 -7.9289 -9.0310 SMD 1712900 -24.3223 -3.49341 -12.5246 0 -0 53.7486 PRESSURE: 1712900 -12349.3 -289.534 90.0642 -289.534 -12423.5 180.425 82.7168 160.341 -13898.4 GPRESSURE: 1712900 199.407 -210.112 36.6997 -268.016 -204.439 2.60838 36.9675 107.513 -1729.8 PRESSAVG: 1712900 589.193 31.8363 58.4193 31.8363 465.973 221.541 48.1531 199.136 -984.853 GPRESSAVG: 1712900 579.296 34.4144 52.4348 47.9626 465.518 220.174 46.2915 212.582 -986.138 ENERGY: 1712900 6384.2117 12301.8069 5046.0954 243.0166 -113598.6494 1159.5953 2.7151 0.0000 35253.2793 -53207.9291 308.8673 -88461.2084 -53016.4284 309.3952 -12890.3956 -578.2788 455197.9516 23.4375 19.5585 SMD 1713000 -24.9464 -3.39318 -12.078 0 -0 22.6501 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1713000 -11051.6 -432.872 165.081 -432.872 -10881.8 14.5619 153 -3.38335 -13246.4 GPRESSURE: 1713000 966.804 -64.6896 -29.5904 -234.224 1115.86 114.637 114.296 42.4308 -1031.21 PRESSAVG: 1713000 576.175 -19.1659 30.5478 -19.1659 446.097 179.667 16.8924 157.893 -1084.96 GPRESSAVG: 1713000 573.577 -22.3797 27.9634 -14.1451 440.996 182.951 18.4537 166.193 -1073.98 TIMING: 1713000 CPU: 39861.9, 0.0234885/step Wall: 39861.9, 0.0234885/step, 27.9709 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1713000 6431.3080 12355.4219 5098.8650 243.6692 -113955.1707 1562.9143 3.4227 0.0000 35062.9696 -53196.5999 307.1999 -88259.5695 -53021.4199 308.2661 -11726.5968 350.4839 454818.3248 -20.8965 -19.8019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1713000 WRITING COORDINATES TO DCD FILE AT STEP 1713000 WRITING COORDINATES TO RESTART FILE AT STEP 1713000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1713000 FINISHED WRITING RESTART VELOCITIES SMD 1713100 -24.934 -3.55053 -12.3671 0 -0 42.6657 PRESSURE: 1713100 -11088.6 -159.721 -82.4934 -159.721 -10868.9 106.477 -93.704 84.5227 -12982.2 GPRESSURE: 1713100 990.55 15.5818 52.5426 145.457 1174.55 2.2175 -45.4444 41.6993 -717.665 PRESSAVG: 1713100 468.886 -113.852 49.3332 -113.852 614.049 217.642 40.6368 196.484 -1099.16 GPRESSAVG: 1713100 486.414 -113.707 57.008 -113.844 615.43 208.094 28.381 193.813 -1104.2 ENERGY: 1713100 6432.1732 12293.6863 5075.1679 237.5819 -113930.2710 1510.9976 3.0193 0.0000 35172.6768 -53204.9681 308.1611 -88377.6449 -53029.0554 308.1922 -11646.5596 482.4788 455194.7287 -5.4076 -0.7839 SMD 1713200 -24.9288 -3.65312 -12.142 0 -0 26.9589 PRESSURE: 1713200 -12035.3 -113.108 -198.335 -113.108 -12048.5 289.475 -215.284 271.148 -13423.2 GPRESSURE: 1713200 290.895 35.5217 21.2349 108.143 132.819 264.718 -117.477 129.519 -1517.24 PRESSAVG: 1713200 560.095 -77.8561 125.775 -77.8561 626.418 25.9092 114.794 8.21088 -1129.74 GPRESSAVG: 1713200 564.077 -80.0856 122.435 -91.3961 634.502 34.395 117.34 -5.48277 -1137.52 ENERGY: 1713200 6379.0508 12273.3532 5104.0681 253.5610 -113535.6698 1202.1527 2.1508 0.0000 35090.5124 -53230.8208 307.4412 -88321.3332 -53041.0333 308.3712 -12502.3381 -364.5086 455030.4628 18.9233 20.3512 SMD 1713300 -24.6296 -3.86867 -12.2064 0 -0 31.3651 PRESSURE: 1713300 -11936.7 -521.074 191.719 -521.074 -11709.2 431.572 185.473 412.589 -13144.3 GPRESSURE: 1713300 464.59 -359.553 204.391 -72.651 358.281 276.297 176.541 305.335 -984.725 PRESSAVG: 1713300 520.616 -27.5677 38.8549 -27.5677 490.577 164.93 27.1245 146.277 -1015.99 GPRESSAVG: 1713300 517.869 -22.6663 31.8011 -13.4694 481.615 166.118 24.3331 144.733 -1011.81 ENERGY: 1713300 6448.2413 12352.7602 5028.7138 248.0767 -113704.2610 1240.9484 1.5692 0.0000 35130.8277 -53253.1237 307.7945 -88383.9514 -53065.2098 307.9414 -12263.3878 -53.9515 454930.4741 -1.5981 -4.1072 SMD 1713400 -23.7098 -3.5251 -12.1641 0 -0 28.3555 PRESSURE: 1713400 -12290.3 -386.93 225.633 -386.93 -12035 -41.2515 216.815 -63.891 -13417.1 GPRESSURE: 1713400 471.202 -144.743 165.808 -420.219 478.145 56.6772 197.028 118.659 -1131.65 PRESSAVG: 1713400 544.029 9.51756 77.367 9.51756 516.582 103.031 68.316 82.1919 -988.912 GPRESSAVG: 1713400 545.94 4.6334 86.553 15.6378 516.737 102.497 82.123 89.6044 -987.361 ENERGY: 1713400 6454.5284 12384.4218 5004.4690 248.4348 -113721.7630 1270.5448 1.7503 0.0000 35146.9385 -53210.6753 307.9356 -88357.6139 -53025.6522 309.6104 -12580.8023 -60.7691 455098.3170 23.8997 25.1055 SMD 1713500 -23.6881 -3.48451 -11.9714 0 -0 14.8938 PRESSURE: 1713500 -12014.6 51.4899 71.0209 51.4899 -11135 64.2642 48.3335 40.2841 -12813 GPRESSURE: 1713500 554.342 143.294 152.539 179.492 942.421 74.0736 66.4132 209.493 -453.711 PRESSAVG: 1713500 512.121 1.29363 81.7906 1.29363 440.142 259.493 68.1012 237.394 -961.477 GPRESSAVG: 1713500 506.065 12.4393 79.6783 -25.6694 445.056 256.55 48.3326 234.401 -954.484 ENERGY: 1713500 6433.7328 12148.3262 5026.3116 251.9661 -113673.3384 1355.6422 3.0101 0.0000 35188.6781 -53265.6713 308.3013 -88454.3494 -53077.5643 308.8177 -11987.4955 347.6843 454484.4161 -3.0711 -1.1210 SMD 1713600 -23.9286 -3.73668 -11.9883 0 -0 16.0019 PRESSURE: 1713600 -11549.2 -192.206 -266.989 -192.206 -11767.6 272.114 -279.009 258.538 -13611.4 GPRESSURE: 1713600 732.36 -38.8754 13.9306 -80.1363 393.666 82.5098 -8.76048 140.9 -1212.65 PRESSAVG: 1713600 531.105 80.3185 64.8171 80.3185 538.764 199.291 47.7011 178.834 -1116.29 GPRESSAVG: 1713600 528.42 78.2288 64.9653 84.9222 528.02 202.707 73.3271 177.465 -1118.49 ENERGY: 1713600 6360.4587 12326.7545 5012.6530 257.8898 -113567.8641 1184.5090 3.2449 0.0000 35296.5901 -53125.7639 309.2468 -88422.3540 -52937.7669 309.0882 -12309.4047 -28.8743 454987.0719 -15.4740 -20.6842 SMD 1713700 -23.7111 -3.35113 -12.5482 0 -0 54.835 PRESSURE: 1713700 -11406.6 125.238 42.9015 125.238 -12378.8 243.672 38.7967 238.359 -13631.6 GPRESSURE: 1713700 724.063 23.7271 99.7683 104.595 224.046 -14.6717 221.777 154.962 -1141.64 PRESSAVG: 1713700 631.453 176.149 9.72972 176.149 489.373 105.307 -0.894193 98.0365 -1112.59 GPRESSAVG: 1713700 632.924 167.255 14.085 176.636 492.557 99.6208 -13.172 95.6777 -1120.08 ENERGY: 1713700 6345.3916 12357.8056 4995.8236 243.6591 -113307.0884 1144.9126 2.2513 0.0000 35206.8795 -53010.3651 308.4608 -88217.2446 -52822.2377 309.4321 -12472.3655 -64.5109 455663.6729 2.7449 1.8015 SMD 1713800 -24.2017 -3.24585 -13.2489 0 -0 103.445 PRESSURE: 1713800 -11168.4 206.946 -142.668 206.946 -11719.7 78.7459 -142.931 90.7894 -13616 GPRESSURE: 1713800 898.769 62.108 264.247 314.909 500.114 -61.5307 185.672 -179.626 -1353.52 PRESSAVG: 1713800 652.732 52.4203 41.6976 52.4203 473.631 136.083 39.0847 138.151 -1107.11 GPRESSAVG: 1713800 653.896 54.4209 42.2108 52.0809 469.636 127.284 37.3175 149.056 -1106.07 ENERGY: 1713800 6346.8132 12346.8984 5070.3249 254.6279 -113583.4502 1347.9344 2.8090 0.0000 35209.8618 -53004.1806 308.4869 -88214.0424 -52823.9323 309.2370 -12168.0230 15.1219 454687.5650 6.4168 5.8218 SMD 1713900 -24.3912 -3.59757 -13.4801 0 -0 119.443 PRESSURE: 1713900 -11060 393.906 -467.803 393.906 -11590.1 241.049 -474.995 239.014 -12890.3 GPRESSURE: 1713900 798.243 297.737 -286.414 282.017 803.026 147.573 -307.112 54.7034 -839.596 PRESSAVG: 1713900 734.297 24.745 -45.4556 24.745 347.883 165.911 -46.9449 173.286 -1165.07 GPRESSAVG: 1713900 730.856 18.3845 -54.8507 39.3303 350.382 173.421 -43.4239 171.016 -1164.8 ENERGY: 1713900 6392.1342 12162.2202 5022.1673 248.3724 -113266.3522 1298.9268 1.9543 0.0000 35148.3154 -52992.2617 307.9477 -88140.5771 -52808.0543 308.5775 -11846.7897 253.8910 454710.9384 -27.6287 -27.8542 SMD 1714000 -24.8986 -3.79489 -13.3413 0 -0 109.725 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1714000 -12302.3 306.498 384.186 306.498 -12680 313.033 367.968 295.969 -14090.7 GPRESSURE: 1714000 -154.665 316.06 356.347 208.72 -399.102 333.575 305.689 343.711 -1943.89 PRESSAVG: 1714000 671.352 158.62 -31.0098 158.62 360.426 17.7826 -41.2572 8.89162 -1028.09 GPRESSAVG: 1714000 677.171 163.393 -25.3368 150.622 363.03 29.3469 -43.4485 1.95369 -1029.5 TIMING: 1714000 CPU: 39885.4, 0.0235413/step Wall: 39885.4, 0.0235414/step, 28.0273 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1714000 6463.3778 12220.7982 4997.5929 226.1251 -113046.3309 736.8126 2.8124 0.0000 35367.9086 -53030.9033 309.8716 -88398.8119 -52841.0787 308.6150 -13024.3250 -832.5510 456149.8322 1.2305 3.5677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1714000 WRITING COORDINATES TO DCD FILE AT STEP 1714000 WRITING COORDINATES TO RESTART FILE AT STEP 1714000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1714000 FINISHED WRITING RESTART VELOCITIES SMD 1714100 -24.7656 -3.26969 -13.4711 0 -0 118.674 PRESSURE: 1714100 -11454.7 141.799 -183.585 141.799 -12265.1 -380.345 -195.59 -391.435 -12922.5 GPRESSURE: 1714100 827.488 177.194 -103.281 119.448 259.533 -150.144 -266.141 -104.578 -1049.33 PRESSAVG: 1714100 702.585 162.403 -76.8351 162.403 388.884 92.3158 -91.0662 75.1669 -1108.45 GPRESSAVG: 1714100 704.939 161.671 -84.5242 162.196 390.872 87.2864 -87.166 80.1117 -1110.25 ENERGY: 1714100 6432.5841 12292.4386 4959.4264 238.7159 -113715.3492 1281.8029 1.9574 0.0000 35475.8639 -53032.5599 310.8175 -88508.4239 -52848.6833 309.6305 -12214.1280 12.5633 454600.8260 -5.6609 -4.8131 SMD 1714200 -24.0511 -3.5184 -13.4215 0 -0 115.163 PRESSURE: 1714200 -11586.4 371.541 -377.424 371.541 -11951.6 13.7355 -390.729 12.4707 -12710.3 GPRESSURE: 1714200 690.79 493.744 -278.316 321.714 397.66 86.513 -523.524 381.896 -761.201 PRESSAVG: 1714200 658.645 131.859 -245.555 131.859 334.476 154.48 -256.725 151.586 -1021.01 GPRESSAVG: 1714200 652.534 131.519 -238.73 135.561 340.045 155.665 -249.143 161.081 -1020.66 ENERGY: 1714200 6421.2544 12133.3600 5080.6931 242.2803 -113628.6001 1383.8926 1.9377 0.0000 35349.4151 -53015.7670 309.7096 -88365.1821 -52833.8812 309.9157 -12082.7760 109.0830 454631.8984 -9.2952 -9.3601 SMD 1714300 -24.1637 -3.56719 -13.4611 0 -0 117.84 PRESSURE: 1714300 -10569.1 144.175 -65.6988 144.175 -11261.3 -14.9829 -72.4471 -21.8161 -12780.6 GPRESSURE: 1714300 1348.27 90.0059 30.8109 -171.966 819.81 -49.8068 -132.931 -186.391 -679.381 PRESSAVG: 1714300 764.029 91.5801 -205.611 91.5801 352.433 103.655 -212.337 101.043 -1163.4 GPRESSAVG: 1714300 771.868 92.5353 -202.577 81.8146 346.57 111.338 -224.334 90.03 -1147.86 ENERGY: 1714300 6349.4768 12248.7502 5100.2900 251.7979 -113668.4836 1455.6733 1.5803 0.0000 35205.6633 -53055.2519 308.4501 -88260.9151 -52868.7381 309.2041 -11536.9840 496.2313 454715.8983 -15.6460 -9.8068 SMD 1714400 -23.8143 -3.84332 -12.8821 0 -0 77.5455 PRESSURE: 1714400 -11268 -86.1141 -593.036 -86.1141 -12552.7 398.038 -594.902 388.423 -13048.4 GPRESSURE: 1714400 1086.85 -92.515 -24.9256 -54.7476 283.024 265.863 -53.5996 225.266 -883.883 PRESSAVG: 1714400 741.437 149.473 -201.283 149.473 309.832 140.32 -205.796 131.557 -1009.21 GPRESSAVG: 1714400 731.837 149.337 -200.229 160.929 321.983 118.422 -202.758 135.361 -1015.08 ENERGY: 1714400 6493.3459 12192.8369 5086.3207 241.4001 -113422.2689 1286.6790 2.1030 0.0000 35044.4330 -53075.1502 307.0375 -88119.5832 -52896.5949 309.4959 -12289.7042 161.9960 455396.2166 14.0197 12.9150 SMD 1714500 -23.7714 -3.67071 -12.601 0 -0 57.9453 PRESSURE: 1714500 -12249.1 413.261 -711.367 413.261 -12063.2 44.2822 -720.4 36.1807 -12795.4 GPRESSURE: 1714500 324.384 146.45 -358.808 279.689 475.345 14.3108 -463.18 148.243 -683.335 PRESSAVG: 1714500 673.984 211.332 -193.315 211.332 411.529 41.1133 -197.451 31.0483 -1052.76 GPRESSAVG: 1714500 673.461 209.82 -192.324 206.915 396.934 52.6695 -187.1 28.5166 -1060.98 ENERGY: 1714500 6406.2655 12307.0462 5057.5360 243.3251 -113565.5449 1272.9685 1.5267 0.0000 35164.1821 -53112.6948 308.0867 -88276.8770 -52931.2401 308.2363 -12369.2187 38.7978 454931.0052 10.9172 3.1375 SMD 1714600 -23.8656 -3.47294 -12.5109 0 -0 51.6137 PRESSURE: 1714600 -10981.7 74.0465 -653.841 74.0465 -12498.4 301.49 -663.832 291.397 -13407.9 GPRESSURE: 1714600 836.923 -3.56393 -444.865 155.24 -36.291 441.961 -482.956 161.497 -1298.24 PRESSAVG: 1714600 679.256 144.605 -154.192 144.605 270.894 91.3215 -167.178 81.2936 -1017.13 GPRESSAVG: 1714600 675.909 146.128 -154.306 148.212 269.707 91.1301 -178.333 93.195 -1015.69 ENERGY: 1714600 6302.6081 12160.8031 5092.8126 258.2659 -113241.0616 1061.6564 2.2453 0.0000 35255.3179 -53107.3522 308.8852 -88362.6701 -52916.6454 308.7055 -12295.9886 -165.8685 455045.0351 -22.3257 -23.3589 SMD 1714700 -23.6807 -4.14137 -12.4317 0 -0 46.0419 PRESSURE: 1714700 -10378.8 -114.81 -335.724 -114.81 -11247.2 58.7713 -330.756 51.0778 -12696.4 GPRESSURE: 1714700 1545.19 85.5206 -125.196 -193.589 1054.74 181.535 23.8683 88.6406 -669.189 PRESSAVG: 1714700 692.712 143.528 -177.798 143.528 290.895 2.75353 -181.046 -7.74672 -1042.01 GPRESSAVG: 1714700 690.512 150.159 -172.511 147.371 290.22 6.74428 -184.276 -19.2382 -1041.73 ENERGY: 1714700 6282.4700 12217.3315 5098.1831 226.3860 -113581.6810 1399.4989 3.2554 0.0000 35269.5467 -53085.0093 309.0098 -88354.5560 -52899.0859 309.1966 -11440.7770 643.5789 454942.1668 -19.4663 -20.3339 SMD 1714800 -23.8991 -4.60774 -12.4516 0 -0 47.357 PRESSURE: 1714800 -11702 241.767 -352.894 241.767 -11914.6 -90.3096 -357.537 -99.051 -13577.5 GPRESSURE: 1714800 511.846 67.4801 -143.742 293.143 338.059 24.1846 -257.875 18.5367 -1639.68 PRESSAVG: 1714800 708.869 178.094 -106.047 178.094 354.608 72.8961 -104.506 68.6739 -1029.63 GPRESSAVG: 1714800 717.067 173.449 -113.101 174.945 357.179 70.6069 -99.2939 73.9684 -1028.49 ENERGY: 1714800 6344.5007 12248.5079 5106.0153 248.4647 -113217.0300 1182.0336 2.7088 0.0000 35059.6974 -53025.1016 307.1713 -88084.7989 -52842.2734 308.4227 -12398.0475 -263.2595 456524.5416 11.2817 15.2516 SMD 1714900 -23.2827 -4.22008 -12.5132 0 -0 51.5688 PRESSURE: 1714900 -12235.2 352.347 -226.097 352.347 -11444.9 -343.228 -232.562 -349.747 -13564.5 GPRESSURE: 1714900 381.01 373.457 -170.185 255.553 356.152 -260.685 38.4663 -116.718 -1596.57 PRESSAVG: 1714900 627.922 133.639 -207.537 133.639 508.272 18.6666 -214.147 9.33212 -1079.84 GPRESSAVG: 1714900 631.287 133.84 -198.919 125.605 510.432 21.5013 -216.498 11.9793 -1081.48 ENERGY: 1714900 6499.2676 12373.8617 5061.5201 250.3266 -113311.4366 1082.5407 1.2902 0.0000 35113.6202 -52929.0096 307.6437 -88042.6298 -52743.9765 309.0334 -12414.8462 -286.4692 456890.1195 18.7840 20.0781 SMD 1715000 -23.1322 -4.13045 -11.8856 0 -0 7.89444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1715000 -11667.4 640.645 -118.426 640.645 -11566.2 162.8 -131.798 161.742 -13519.8 GPRESSURE: 1715000 703.855 339.821 105.662 374.478 707.889 80.4276 222.282 34.9902 -1296.71 PRESSAVG: 1715000 668.686 192.543 -36.3862 192.543 532.407 20.2154 -45.6493 19.3287 -1101.39 GPRESSAVG: 1715000 668.673 193.567 -37.3468 195.713 534.563 13.2585 -48.9238 17.727 -1100.65 TIMING: 1715000 CPU: 39909.5, 0.0240828/step Wall: 39909.5, 0.0240828/step, 28.6652 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1715000 6385.5331 12309.4294 5069.2239 250.6538 -113542.6728 1271.5540 2.6406 0.0000 35285.5794 -52968.0586 309.1503 -88253.6380 -52776.7218 309.4241 -12251.1326 38.3443 455368.2621 33.2350 34.1950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1715000 WRITING COORDINATES TO DCD FILE AT STEP 1715000 WRITING COORDINATES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART VELOCITIES SMD 1715100 -22.894 -4.15938 -11.6173 0 0 -10.8181 PRESSURE: 1715100 -11112.3 305.537 -30.9915 305.537 -11249.4 -397.155 -36.6012 -399.927 -12441 GPRESSURE: 1715100 1016.85 227.855 256.644 92.6271 900.205 -40.9491 194.04 -240.303 -508.789 PRESSAVG: 1715100 677.445 201.45 -79.1616 201.45 438.429 35.8559 -89.2309 33.2851 -1160.93 GPRESSAVG: 1715100 679.053 196.524 -77.7386 195.462 430.525 37.4371 -91.4173 29.7598 -1163.1 ENERGY: 1715100 6269.4741 12230.5051 5047.5091 232.1248 -113585.7771 1440.5535 0.9712 0.0000 35392.5766 -52972.0627 310.0877 -88364.6393 -52783.9795 309.5670 -11600.8994 469.4222 456187.3990 -15.0195 -17.8396 SMD 1715200 -23.3564 -4.0583 -11.8171 0 -0 2.99267 PRESSURE: 1715200 -11579.9 113.163 -367.325 113.163 -12276.2 -144.462 -366.035 -153.576 -13512.6 GPRESSURE: 1715200 522.587 134.745 -98.0439 114.922 1.5545 -51.1243 93.3794 -105.444 -1592.64 PRESSAVG: 1715200 719.824 220.984 -4.51786 220.984 403.668 49.1431 -4.53417 45.8903 -1075.23 GPRESSAVG: 1715200 708.01 216.292 -2.83463 223.904 403.152 52.2527 -3.7541 49.5073 -1071.79 ENERGY: 1715200 6420.1540 12315.3280 5066.2897 239.7875 -113375.1568 1085.0593 1.1689 0.0000 35263.9424 -52983.4270 308.9607 -88247.3694 -52806.9141 309.6728 -12456.2296 -356.1660 456528.5506 16.0872 13.1231 SMD 1715300 -23.322 -3.7187 -11.4817 0 0 -20.378 PRESSURE: 1715300 -11630.6 206.272 88.6698 206.272 -12146.4 -114.754 83.9862 -120.86 -13416.8 GPRESSURE: 1715300 635.795 156.455 103.364 85.1743 98.7336 104.294 70.8563 45.8066 -1392.8 PRESSAVG: 1715300 682.376 143.119 -36.8741 143.119 332.286 88.3272 -38.3321 79.4808 -1056.53 GPRESSAVG: 1715300 693.917 155.367 -43.9168 142.317 330.792 89.3358 -39.2934 75.5213 -1059.86 ENERGY: 1715300 6375.9794 12246.8567 5023.0494 258.0772 -113458.1573 1203.5880 1.6531 0.0000 35279.5347 -53069.4188 309.0973 -88348.9535 -52880.9454 308.8866 -12397.9287 -219.4224 456197.2552 -13.9569 -11.7180 SMD 1715400 -23.3286 -3.43093 -11.9896 0 -0 14.84 PRESSURE: 1715400 -11355.1 93.5212 521.215 93.5212 -11411 -53.364 505.339 -61.2068 -13451.2 GPRESSURE: 1715400 710.76 115.077 382.533 20.6733 436.624 -8.89113 373.6 126.697 -1321.44 PRESSAVG: 1715400 676.941 85.4093 -43.8869 85.4093 429.821 80.0014 -52.2576 73.0384 -1039.87 GPRESSAVG: 1715400 670.351 80.6286 -47.2588 92.6279 434.603 85.7421 -48.9735 73.0118 -1041.56 ENERGY: 1715400 6414.1495 12258.2410 4996.3718 250.6120 -113223.0409 1163.3311 2.1901 0.0000 35118.0609 -53020.0844 307.6826 -88138.1454 -52832.1301 308.8277 -12072.4276 -58.0180 456833.9659 22.2984 21.1308 SMD 1715500 -24.0634 -3.00573 -12.4929 0 -0 49.7373 PRESSURE: 1715500 -11259.5 -109.422 270.9 -109.422 -11243 71.9016 256.029 54.2286 -13056.1 GPRESSURE: 1715500 861.222 -200.074 238.998 -161.625 527.016 34.2672 72.8894 9.35489 -760.863 PRESSAVG: 1715500 607.709 -33.1898 118.342 -33.1898 404.968 91.497 104.308 80.5249 -964.439 GPRESSAVG: 1715500 608.878 -35.2341 113.412 -37.8926 407.078 78.3325 100.639 80.9471 -960.939 ENERGY: 1715500 6311.8888 12292.6608 4952.3178 242.5974 -113318.8386 1311.4396 2.8878 0.0000 35247.7778 -52957.2687 308.8191 -88205.0465 -52772.9045 308.3447 -11852.8506 209.1249 456029.4169 16.0795 18.3390 SMD 1715600 -24.8448 -3.35599 -12.5518 0 -0 53.7641 PRESSURE: 1715600 -11820.4 191.575 -44.7454 191.575 -11763.3 15.0872 -67.7821 -0.762709 -13496 GPRESSURE: 1715600 474.589 253.213 52.2006 175.629 146.108 -116.011 -41.6859 -169.656 -1191.96 PRESSAVG: 1715600 713.945 115.415 -55.9401 115.415 287.326 74.9068 -77.7665 56.3721 -1030.66 GPRESSAVG: 1715600 719.132 101.484 -52.4932 122.337 291.856 84.7725 -66.4181 46.7112 -1031.42 ENERGY: 1715600 6329.0736 12309.8699 5062.5317 240.9104 -113088.9390 1016.3432 3.2384 0.0000 35235.8509 -52891.1210 308.7146 -88126.9719 -52698.5851 309.1686 -12359.9229 -190.4207 456148.1570 -9.7951 -6.8112 SMD 1715700 -24.1773 -3.30099 -12.3521 0 -0 39.8153 PRESSURE: 1715700 -10927.3 -159.482 -267.945 -159.482 -11818 239.153 -291.11 226.015 -12951.3 GPRESSURE: 1715700 1319.31 -107.72 63.646 -85.9133 546.339 153.68 -127.306 131.571 -673.646 PRESSAVG: 1715700 694.501 18.0338 -45.3845 18.0338 318.662 133.888 -70.0814 120.977 -1141.93 GPRESSAVG: 1715700 698.261 34.8393 -45.692 18.1753 324.865 119.895 -70.7868 134.994 -1139.48 ENERGY: 1715700 6327.4291 12307.3631 5091.0429 252.0614 -113408.8811 1306.0985 1.7835 0.0000 35154.7167 -52968.3860 308.0038 -88123.1027 -52783.4392 309.1916 -11898.8645 397.3359 455367.5894 -42.9238 -38.7857 SMD 1715800 -23.5538 -3.05954 -12.3069 0 -0 36.6103 PRESSURE: 1715800 -11607.2 105.096 -176.555 105.096 -12308.2 128.713 -193.068 118.078 -13422.1 GPRESSURE: 1715800 584.019 1.79324 25.102 75.099 295.768 2.97832 81.2095 -120.415 -1080.79 PRESSAVG: 1715800 729.916 71.5747 -0.794846 71.5747 330.637 108.828 -18.3313 99.6386 -942.295 GPRESSAVG: 1715800 724.203 79.9313 4.60728 68.328 319.049 109.622 -24.8495 97.2196 -944.365 ENERGY: 1715800 6429.0205 12264.3936 5065.1939 266.4689 -113461.2824 1234.3560 1.3965 0.0000 35252.1588 -52948.2942 308.8575 -88200.4530 -52765.8790 309.1673 -12445.8316 -67.0018 455482.4024 39.4194 32.9622 SMD 1715900 -23.7698 -3.14727 -11.7369 0 0 -3.06744 PRESSURE: 1715900 -11902.2 280.37 296.76 280.37 -12263.1 156.991 275.582 154.714 -13104.2 GPRESSURE: 1715900 618.212 258.419 241.602 182.656 421.045 68.0927 309.09 241.807 -1024.36 PRESSAVG: 1715900 696.942 32.1912 -16.6988 32.1912 422.168 153.306 -39.3096 145.924 -1037.72 GPRESSAVG: 1715900 692.874 14.1533 -28.1862 29.7156 423.487 158.035 -39.8934 134.307 -1041.33 ENERGY: 1715900 6432.1798 12156.6444 5114.1057 242.1958 -113213.1022 1167.7519 1.5363 0.0000 35251.7038 -52846.9844 308.8535 -88098.6882 -52666.4165 309.8360 -12423.1676 4.9655 456410.1740 27.1296 25.0113 SMD 1716000 -24.0259 -3.54685 -11.6601 0 0 -8.47251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1716000 -11586 69.0445 -294.441 69.0445 -11936.7 322.922 -311.749 321.315 -13184.1 GPRESSURE: 1716000 599.215 87.4075 -234.004 193.161 301.434 167.86 -74.6204 153.78 -1149.97 PRESSAVG: 1716000 707.118 131.72 -71.3802 131.72 433.447 50.254 -91.3199 46.1548 -1083.1 GPRESSAVG: 1716000 704.56 133.53 -74.6223 143.753 428.799 59.8472 -82.7435 52.4122 -1086.39 TIMING: 1716000 CPU: 39933, 0.0234394/step Wall: 39933, 0.0234394/step, 27.8929 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1716000 6457.7740 12218.3621 5078.1311 249.6952 -113538.2127 1314.1133 0.9201 0.0000 35446.0816 -52773.1353 310.5565 -88219.2169 -52582.3793 309.4980 -12235.6033 -83.1059 456270.2090 19.1543 15.6552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1716000 WRITING COORDINATES TO DCD FILE AT STEP 1716000 WRITING COORDINATES TO RESTART FILE AT STEP 1716000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1716000 FINISHED WRITING RESTART VELOCITIES SMD 1716100 -24.0244 -3.59955 -12.3031 0 -0 36.1326 PRESSURE: 1716100 -11130.6 2.40758 -211.364 2.40758 -11754 -270.169 -235.786 -272.101 -12738.8 GPRESSURE: 1716100 1021.01 -158.696 26.339 -134.745 683.914 -230.135 -152.554 -187.573 -738.722 PRESSAVG: 1716100 659.857 65.1792 -38.101 65.1792 359.118 200.336 -60.5787 202.802 -1095.69 GPRESSAVG: 1716100 653.689 66.0191 -38.5127 59.1999 354.415 200.806 -59.5809 212.754 -1091.53 ENERGY: 1716100 6386.5588 12172.7148 5019.4998 247.3640 -113526.3630 1457.2220 0.9089 0.0000 35411.2516 -52830.8432 310.2514 -88242.0947 -52646.3531 310.0696 -11874.4471 322.0656 456765.3850 -25.5707 -27.8087 SMD 1716200 -23.8607 -3.54237 -12.8478 0 -0 73.9149 PRESSURE: 1716200 -11644.4 277.421 72.569 277.421 -11954.7 34.9308 53.6028 31.374 -12699.2 GPRESSURE: 1716200 364.914 32.2716 -198.608 -4.35825 383.463 159.564 -197.171 221.591 -864.157 PRESSAVG: 1716200 684.281 127.117 -61.0742 127.117 303.039 23.9272 -81.1906 20.0165 -971.983 GPRESSAVG: 1716200 698.432 134.434 -55.7841 117.55 316.862 26.5482 -93.4062 5.64671 -972.652 ENERGY: 1716200 6425.2060 12275.4945 5011.2421 246.0282 -113403.4692 1293.0094 0.9506 0.0000 35351.1043 -52800.4341 309.7244 -88151.5384 -52619.5324 310.1718 -12099.4453 -38.5933 457267.2128 5.1121 14.2139 LDB: ============= START OF LOAD BALANCING ============== 39982.1 LDB: ============== END OF LOAD BALANCING =============== 39982.1 SMD 1716300 -23.7728 -3.83526 -12.6483 0 -0 59.9833 PRESSURE: 1716300 -11757.3 177.912 -134.805 177.912 -11855.3 149 -150.662 132.358 -12722.7 GPRESSURE: 1716300 492.779 98.8915 -204.93 -32.0694 483.178 316.01 -83.7856 298.412 -850.982 PRESSAVG: 1716300 611.436 34.5682 -2.21791 34.5682 456.112 111.688 -23.0162 103.054 -1021.3 GPRESSAVG: 1716300 607.127 31.9965 3.51305 28.8828 454.557 85.3359 -12.3802 111.622 -1009.33 ENERGY: 1716300 6328.5591 12260.2569 5073.6427 244.7243 -113522.0189 1444.6288 1.3281 0.0000 35288.1542 -52880.7248 309.1729 -88168.8789 -52696.9575 309.5428 -12111.7589 41.6581 456164.8720 15.4146 17.4502 LDB: ============= START OF LOAD BALANCING ============== 39984.4 LDB: TIME 39984.5 LOAD: AVG 1.54078 MAX 1.58878 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25859 LDB: TIME 39984.5 LOAD: AVG 1.54078 MAX 1.58878 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25859 LDB: ============== END OF LOAD BALANCING =============== 39984.5 SMD 1716400 -23.7555 -3.82818 -12.6236 0 -0 58.1949 PRESSURE: 1716400 -12121.4 20.1271 -281.687 20.1271 -11897.8 221.427 -290.644 203.047 -13511.1 GPRESSURE: 1716400 217.99 -44.8947 -97.8046 1.88219 374.525 331.657 -205.167 225.945 -1180.4 PRESSAVG: 1716400 654.198 26.2222 -51.6792 26.2222 461.704 116.642 -62.862 97.3739 -1051.4 GPRESSAVG: 1716400 656.015 24.8284 -47.2326 34.8234 456.055 135.785 -67.2738 101.064 -1053.6 ENERGY: 1716400 6454.9921 12370.2420 5043.2332 253.8651 -113503.5211 1322.5660 1.9727 0.0000 35145.0504 -52911.5997 307.9191 -88056.6501 -52731.0285 309.2091 -12510.1027 -195.9630 457512.9648 21.4994 19.4890 SMD 1716500 -23.849 -3.43412 -12.4723 0 -0 47.6107 PRESSURE: 1716500 -11155 244.348 -15.1109 244.348 -12086.4 106.101 -23.3153 89.1793 -12049.1 GPRESSURE: 1716500 1220.47 -151.994 -130.292 -29.4733 510.307 12.5405 -43.2821 89.0077 -163.652 PRESSAVG: 1716500 662.59 69.5386 9.25984 69.5386 437.794 15.776 2.75593 2.2511 -1055.6 GPRESSAVG: 1716500 673.887 68.6417 5.05978 73.0557 444.075 8.72449 6.32765 9.67221 -1068.19 ENERGY: 1716500 6398.5296 12155.4587 4999.3048 253.0807 -113843.8198 1635.5330 1.7867 0.0000 35366.0691 -53034.0571 309.8555 -88400.1263 -52850.6201 309.5213 -11763.5158 522.3766 455726.9311 14.9292 16.5918 SMD 1716600 -24.0447 -3.91787 -12.7807 0 -0 68.9714 PRESSURE: 1716600 -11389.7 372.99 225.756 372.99 -11969.3 140.575 213.059 119.019 -12868.2 GPRESSURE: 1716600 977.331 55.3764 121.938 166.818 359.576 62.0609 12.8351 65.1399 -777.335 PRESSAVG: 1716600 612.083 101.056 113.944 101.056 347.43 142.504 105.767 122.642 -997.591 GPRESSAVG: 1716600 601.139 110.521 107.231 97.6801 345.934 146.285 103.847 109.287 -999.369 ENERGY: 1716600 6415.5508 12316.5667 5060.6381 256.8855 -113494.0775 1354.1886 2.5280 0.0000 35033.8452 -53053.8745 306.9448 -88087.7197 -52875.1487 308.9427 -12075.7377 186.5240 455778.0287 -12.6925 -17.4320 SMD 1716700 -24.2588 -4.01563 -12.8037 0 -0 70.5012 PRESSURE: 1716700 -12366.3 -25.8233 359.969 -25.8233 -12351.2 525.231 345.613 506.571 -13517.9 GPRESSURE: 1716700 259.351 -204.617 84.8214 -217.313 144.696 354.094 -133.915 329.87 -1313.85 PRESSAVG: 1716700 747.67 49.8021 71.8936 49.8021 310.794 120.705 58.4268 99.0522 -1052.17 GPRESSAVG: 1716700 748.853 46.4055 70.8807 57.0878 307.756 118.56 62.165 101.73 -1041.29 ENERGY: 1716700 6385.1364 12180.1187 5005.4328 267.0352 -113460.8163 1395.8837 3.1779 0.0000 35160.1950 -53063.8366 308.0518 -88224.0316 -52873.4419 308.5492 -12745.1459 -303.2690 455805.3003 2.0975 5.1057 SMD 1716800 -24.2551 -3.52235 -12.4884 0 -0 48.5213 PRESSURE: 1716800 -11483.3 -152.191 100.681 -152.191 -12275.2 22.8695 83.5587 15.6239 -13391.3 GPRESSURE: 1716800 805.779 -151.399 -85.7798 94.8479 251.973 -75.2214 -104.944 -187.368 -1037.02 PRESSAVG: 1716800 715.819 113.647 70.0625 113.647 355.289 51.5926 53.14 38.7826 -1033.75 GPRESSAVG: 1716800 713.153 111.526 76.8959 121.162 351.429 58.2346 50.3291 37.3265 -1035.66 ENERGY: 1716800 6323.5708 12319.1679 5112.6196 237.5451 -113710.5662 1452.6200 2.1004 0.0000 35250.4737 -53012.4687 308.8427 -88262.9425 -52819.9952 308.7571 -12383.2360 6.9116 455612.4897 12.4539 9.6402 SMD 1716900 -24.0766 -3.26533 -12.4901 0 -0 48.5718 PRESSURE: 1716900 -11559 96.2467 -180.67 96.2467 -12010.7 155.014 -191.963 144.227 -13479.5 GPRESSURE: 1716900 836.556 156.87 -134.241 251.087 288.109 -21.0279 -303.734 -14.9708 -1143.7 PRESSAVG: 1716900 764.139 57.9473 145.58 57.9473 377.698 112.432 132.04 103.451 -1063.6 GPRESSAVG: 1716900 765.922 58.8806 142.123 46.1545 378.524 106.651 138.809 98.0708 -1070.5 ENERGY: 1716900 6369.0469 12299.3321 5058.6845 253.3253 -113522.0298 1258.4211 2.1019 0.0000 35325.4710 -52955.6469 309.4998 -88281.1179 -52770.6219 309.3067 -12349.7736 -6.3459 456218.0548 26.0776 24.6483 SMD 1717000 -24.0594 -3.37724 -12.6669 0 -0 60.79 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1717000 -11417.7 -418.02 -276.39 -418.02 -11866.2 85.8231 -290.318 65.8666 -12800.3 GPRESSURE: 1717000 864.248 -278.841 -100.028 -134.962 432.068 76.5706 -86.9054 153.289 -527.097 PRESSAVG: 1717000 787.474 64.3278 94.12 64.3278 327.146 30.2576 78.2812 13.3527 -1068.39 GPRESSAVG: 1717000 783.684 67.4749 101.176 64.9679 330.774 35.3597 70.158 12.1131 -1073.53 TIMING: 1717000 CPU: 39956.5, 0.0235129/step Wall: 39956.5, 0.0235129/step, 27.9739 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1717000 6448.4061 12280.7755 4989.9283 249.4654 -113733.0563 1492.1901 2.2133 0.0000 35305.2991 -52964.7785 309.3231 -88270.0776 -52783.0379 309.7375 -12028.0632 256.4060 455896.5955 15.4085 13.6419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1717000 WRITING COORDINATES TO DCD FILE AT STEP 1717000 WRITING COORDINATES TO RESTART FILE AT STEP 1717000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1717000 FINISHED WRITING RESTART VELOCITIES SMD 1717100 -24.4886 -3.98853 -12.486 0 -0 48.1492 PRESSURE: 1717100 -10971.2 -18.392 110.455 -18.392 -11575.7 -122.52 88.7892 -146.281 -13416.3 GPRESSURE: 1717100 799.257 23.9979 97.1404 56.0221 266.539 -50.0644 70.5996 -147.11 -1344.63 PRESSAVG: 1717100 738.833 42.2233 33.9684 42.2233 341.251 66.3714 14.9214 42.668 -1144.82 GPRESSAVG: 1717100 736.214 37.5579 22.5825 32.5692 340.049 63.3895 25.2149 50.2979 -1139.61 ENERGY: 1717100 6321.7418 12382.1506 5019.1124 248.0592 -113306.3880 1079.2566 3.4018 0.0000 35300.7022 -52951.9635 309.2828 -88252.6657 -52761.4428 309.1772 -11987.7207 -92.9454 457721.2476 -21.5772 -21.1157 SMD 1717200 -24.5476 -4.18055 -12.3702 0 -0 40.0358 PRESSURE: 1717200 -10518.4 76.5631 -58.5582 76.5631 -10738.8 -89.5716 -71.8244 -105.448 -12678.2 GPRESSURE: 1717200 1456.88 209.218 -143.932 241.355 1156.39 4.20587 19.2791 -20.3562 -729.39 PRESSAVG: 1717200 708.429 36.5612 46.8733 36.5612 339.537 152.041 31.3643 131.632 -1054.92 GPRESSAVG: 1717200 711.668 32.8483 51.9369 59.771 334.671 144.308 18.839 132.346 -1051.81 ENERGY: 1717200 6374.4120 12166.9434 5081.1852 242.0242 -113558.7934 1471.7891 3.2474 0.0000 35251.5786 -52967.6136 308.8524 -88219.1922 -52780.7605 309.2872 -11311.8129 627.9605 456474.6661 -2.3193 -1.8241 SMD 1717300 -24.2203 -4.26635 -12.3863 0 -0 41.083 PRESSURE: 1717300 -11894.4 17.6327 509.285 17.6327 -12306.7 118.135 494.728 110.894 -13739.9 GPRESSURE: 1717300 540.294 12.9346 243.327 -99.4321 -188.253 84.0639 352.914 103.83 -1546.79 PRESSAVG: 1717300 787.345 33.1473 48.7921 33.1473 351.291 23.981 36.3353 14.3792 -1074.1 GPRESSAVG: 1717300 788.56 39.6756 45.745 20.7228 356.922 30.6064 32.8319 0.981706 -1070.69 ENERGY: 1717300 6383.8334 12274.5013 5038.2932 233.8633 -113310.5332 1175.3875 2.2597 0.0000 35211.8164 -52990.5785 308.5040 -88202.3949 -52796.1567 309.0417 -12647.0053 -398.2495 457172.6423 21.5125 24.9309 SMD 1717400 -23.6642 -4.29268 -12.4739 0 -0 47.0966 PRESSURE: 1717400 -11422.1 242.764 271.169 242.764 -11327.6 14.7317 254.147 11.1025 -13079.6 GPRESSURE: 1717400 1088.17 314.544 309.269 225.207 732.593 21.2871 84.3913 -43.6695 -869.461 PRESSAVG: 1717400 723.559 122.742 18.1389 122.742 494.892 133.452 4.61508 129.818 -1074.67 GPRESSAVG: 1717400 726.337 117.155 30.8125 122.275 485.389 129.46 11.6445 134.207 -1072.43 ENERGY: 1717400 6493.6445 12225.2317 5021.2933 239.8211 -113382.1519 1266.0063 1.5188 0.0000 35240.5286 -52894.1077 308.7556 -88134.6363 -52709.9732 309.0118 -11943.0865 317.1014 457471.9818 47.9273 46.4311 SMD 1717500 -23.4182 -4.45556 -12.4211 0 -0 43.365 PRESSURE: 1717500 -11799.1 49.8896 409.975 49.8896 -11889.4 387.625 390.907 375.629 -13508.8 GPRESSURE: 1717500 617.376 61.8425 217.951 38.0209 322.753 40.7638 426.302 121.902 -1123.11 PRESSAVG: 1717500 783.633 130.802 52.4977 130.802 335.444 14.7722 33.014 8.03346 -1097.88 GPRESSAVG: 1717500 775.572 127.681 40.2252 129.493 339.361 15.9261 39.0453 11.656 -1096.88 ENERGY: 1717500 6386.7322 12343.8764 5108.3911 253.2149 -113669.5624 1491.2519 1.5192 0.0000 35184.4346 -52900.1421 308.2641 -88084.5768 -52707.8585 309.5658 -12399.1037 -60.9937 457644.0993 7.0655 6.0185 SMD 1717600 -23.4405 -4.50901 -12.1744 0 -0 26.1488 PRESSURE: 1717600 -11544.2 304.954 477.246 304.954 -11799.3 273.216 464.706 257.824 -13629 GPRESSURE: 1717600 815.023 336.823 380.504 214.059 412.204 56.859 474.446 79.9003 -1150.22 PRESSAVG: 1717600 673.651 76.5307 151.195 76.5307 267.374 120.905 136.168 109.366 -972.095 GPRESSAVG: 1717600 680.777 86.4804 152.922 68.4556 269.131 120.641 134.425 97.4614 -982.582 ENERGY: 1717600 6474.9770 12259.6606 5019.6321 240.6017 -113608.4809 1544.3172 1.7250 0.0000 35174.7552 -52892.8122 308.1793 -88067.5674 -52704.6455 309.0127 -12324.1646 25.6692 457671.3950 -10.3568 -10.8916 SMD 1717700 -22.8986 -4.30161 -12.4342 0 -0 44.1317 PRESSURE: 1717700 -11517.7 -21.0626 26.9258 -21.0626 -11453.3 303.827 11.429 289.712 -12775.8 GPRESSURE: 1717700 562.451 -132.872 70.9608 -15.5606 492.827 22.078 153.017 233.136 -611.604 PRESSAVG: 1717700 595.256 72.2723 66.5921 72.2723 413.68 30.9158 56.8097 15.455 -968.523 GPRESSAVG: 1717700 591.495 79.8561 65.6323 81.8419 414.793 24.338 54.6879 22.5621 -964.19 ENERGY: 1717700 6421.5191 12314.1139 5001.1154 243.9060 -113659.0710 1521.5434 3.4704 0.0000 35308.5514 -52844.8515 309.3516 -88153.4029 -52658.0432 310.0493 -11915.5872 147.8916 457086.6069 13.4709 14.0326 SMD 1717800 -23.9266 -4.07791 -12.2476 0 -0 31.0978 PRESSURE: 1717800 -11502.8 -352.932 460.056 -352.932 -12023 414.76 451.573 403.848 -13078.7 GPRESSURE: 1717800 496.166 -63.101 346.384 -169.397 180.381 384.613 278.508 277.671 -1265.92 PRESSAVG: 1717800 691.419 59.6417 135.645 59.6417 277.835 54.1794 124.749 40.5352 -991.379 GPRESSAVG: 1717800 689.747 53.6236 137.111 56.6038 278.923 72.2142 131.275 37.6177 -993.236 ENERGY: 1717800 6372.8283 12332.9884 5031.6426 259.8338 -113440.9820 1279.1680 3.2436 0.0000 35305.0355 -52856.2417 309.3208 -88161.2773 -52672.0598 310.1638 -12201.5019 -196.4569 456487.0833 -7.3752 -8.1889 SMD 1717900 -24.2603 -3.87505 -12.137 0 -0 23.3463 PRESSURE: 1717900 -11403.3 -169.228 446.023 -169.228 -11221.4 -273.142 435.716 -274.955 -12503.9 GPRESSURE: 1717900 913.935 -42.8911 310.556 40.6919 986.297 -50.3544 187.173 -178.725 -646.583 PRESSAVG: 1717900 762.684 50.011 -4.12984 50.011 324.424 10.7312 -16.79 6.68805 -1105.01 GPRESSAVG: 1717900 768.29 44.0884 -8.96935 51.1508 324.625 6.36242 -20.204 10.1195 -1099.07 ENERGY: 1717900 6357.8733 12252.9788 5063.4169 247.8309 -113612.6298 1421.4690 1.9169 0.0000 35573.9461 -52693.1979 311.6768 -88267.1440 -52509.4225 310.7572 -11709.5410 417.8829 456713.4243 -5.9673 -2.0510 SMD 1718000 -24.2665 -4.08819 -12.3452 0 -0 37.7426 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1718000 -11885.7 88.7698 -141.874 88.7698 -12705.1 138.6 -158.295 135.242 -13417.7 GPRESSURE: 1718000 352.35 75.2817 -58.5077 179.152 -208.224 141.686 -161.967 211.427 -1480.68 PRESSAVG: 1718000 652.179 16.6005 24.7359 16.6005 303.968 -94.4146 7.25834 -97.7363 -1000.13 GPRESSAVG: 1718000 652.56 13.4178 32.7887 20.2568 302.071 -94.5148 8.33327 -102.409 -1003.11 TIMING: 1718000 CPU: 39979.9, 0.0234717/step Wall: 39979.9, 0.0234717/step, 27.9183 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1718000 6450.2073 12457.1248 4979.5771 247.9751 -113573.0822 1172.5149 2.1087 0.0000 35532.4396 -52731.1347 311.3131 -88263.5743 -52547.0028 312.1562 -12669.5096 -445.5192 456794.3357 -14.6619 -16.1602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1718000 WRITING COORDINATES TO DCD FILE AT STEP 1718000 WRITING COORDINATES TO RESTART FILE AT STEP 1718000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1718000 FINISHED WRITING RESTART VELOCITIES SMD 1718100 -23.9256 -3.60036 -12.1574 0 -0 24.6251 PRESSURE: 1718100 -11449.8 -255.342 -31.0299 -255.342 -12309.9 -542.907 -50.8264 -545.246 -13071.9 GPRESSURE: 1718100 699.9 70.0264 -42.6566 -176.646 235.834 -429.502 -174.461 -324.585 -1048.35 PRESSAVG: 1718100 673.761 75.7654 -20.8009 75.7654 298.358 1.91729 -41.0246 1.07567 -990.918 GPRESSAVG: 1718100 668.062 82.8946 -24.2374 71.2683 283.999 -1.52278 -47.0488 14.1781 -994.691 ENERGY: 1718100 6474.8230 12412.2658 5013.0267 249.8256 -113218.8802 1144.2060 2.0396 0.0000 35192.1101 -52730.5835 308.3314 -87922.6935 -52548.3083 310.4870 -12277.1991 -37.5377 457515.3219 -6.2664 -14.2100 SMD 1718200 -23.3958 -3.73947 -12.4268 0 -0 43.2701 PRESSURE: 1718200 -11545.1 53.71 -59.0129 53.71 -11810.9 116.338 -70.6328 113.52 -12879.9 GPRESSURE: 1718200 608.553 149.18 -230.726 140.554 470.327 -59.7087 -27.437 46.4968 -824.143 PRESSAVG: 1718200 680.217 36.3458 -21.8701 36.3458 261.329 -65.5465 -35.5121 -64.7864 -1014.57 GPRESSAVG: 1718200 682.519 46.6089 -23.2376 29.0229 272.119 -73.9152 -42.6099 -66.9216 -1008.23 ENERGY: 1718200 6438.5035 12360.6776 4991.0400 249.9165 -113837.7918 1626.4102 3.2859 0.0000 35409.2620 -52758.6959 310.2339 -88167.9579 -52574.1424 310.5959 -12078.6561 84.9125 455600.0117 -24.3409 -17.8636 SMD 1718300 -23.6437 -3.29859 -12.3675 0 -0 39.0796 PRESSURE: 1718300 -10898.5 104.778 -218.92 104.778 -12238.3 138.639 -238.669 135.769 -13229.8 GPRESSURE: 1718300 804.333 89.7854 -96.4701 118.182 35.0843 -40.7191 -167.88 306.332 -1200.31 PRESSAVG: 1718300 735.586 45.984 46.0691 45.984 337.624 34.4222 27.5813 30.7707 -1071.11 GPRESSAVG: 1718300 727.705 34.0752 46.2652 40.1479 343.533 45.0094 38.3951 26.4939 -1068.65 ENERGY: 1718300 6430.5905 12296.0230 5024.7964 244.7642 -113530.9541 1385.5056 4.0082 0.0000 35335.6165 -52809.6498 309.5887 -88145.2663 -52624.9681 311.0051 -12122.1713 -120.2976 456683.4155 0.6986 0.8614 SMD 1718400 -23.9382 -3.41491 -12.7643 0 -0 66.5824 PRESSURE: 1718400 -11175.7 87.9727 510.88 87.9727 -11923.2 353.817 503.54 343.945 -13036.8 GPRESSURE: 1718400 901.4 129.972 243.687 -91.5542 759.88 254.111 240.713 275.003 -863.301 PRESSAVG: 1718400 721.354 114.785 57.8097 114.785 355.437 158.562 43.0898 153.432 -1097.23 GPRESSAVG: 1718400 735.26 111.372 58.3204 120.537 358.888 157.717 35.6282 166.84 -1107.22 ENERGY: 1718400 6381.6279 12342.9254 5012.8044 237.4838 -113445.1141 1349.0157 1.7172 0.0000 35259.4238 -52860.1159 308.9211 -88119.5397 -52683.7905 309.6304 -12045.2383 265.9931 455848.0032 -6.8140 -4.3564 SMD 1718500 -24.4134 -3.46511 -12.7171 0 -0 63.2341 PRESSURE: 1718500 -11563.4 -39.6162 679.337 -39.6162 -12193.7 -32.152 674.39 -48.1982 -13182.2 GPRESSURE: 1718500 611.463 1.93058 412.974 -87.2503 337.18 23.9161 317.797 -69.3615 -1218.83 PRESSAVG: 1718500 662.208 6.66394 141.712 6.66394 382.677 215.005 137.273 205.099 -1090.96 GPRESSAVG: 1718500 667.249 6.88959 144.358 -1.67954 378.263 203.343 139.703 189.998 -1093.5 ENERGY: 1718500 6538.5338 12257.6071 5103.8845 261.3453 -113545.2606 1353.9595 2.7324 0.0000 35203.3087 -52823.8893 308.4295 -88027.1980 -52641.1721 309.8471 -12313.0798 -90.0614 456012.1008 -15.3590 -15.9977 SMD 1718600 -24.3693 -3.26978 -12.8596 0 -0 73.0615 PRESSURE: 1718600 -11665.3 15.1408 -179.573 15.1408 -11522.5 45.083 -176.368 27.6956 -13314.8 GPRESSURE: 1718600 555.598 -111.403 -135.294 0.429073 817.132 16.4581 -171.494 169.463 -1159.91 PRESSAVG: 1718600 725.612 13.9353 334.348 13.9353 444.506 68.6278 335.486 50.8373 -1249.96 GPRESSAVG: 1718600 725.319 19.7867 323.922 19.1871 442.702 79.5942 339.311 54.0013 -1241.01 ENERGY: 1718600 6398.3320 12243.9477 5055.4853 260.5114 -113497.7463 1253.3341 3.3903 0.0000 35381.7497 -52900.9957 309.9929 -88282.7454 -52707.6789 310.1441 -12167.5046 70.9400 455524.5870 -26.6138 -24.3296 SMD 1718700 -23.9302 -3.22013 -12.8107 0 -0 69.5966 PRESSURE: 1718700 -11399.6 197.685 354.833 197.685 -11441.3 104.557 349.727 84.7805 -12699 GPRESSURE: 1718700 992.827 73.7999 192.737 103.063 609.135 67.7566 113.093 204.886 -518.046 PRESSAVG: 1718700 799.898 76.392 153.282 76.392 379.047 27.3438 153.039 9.48733 -1185.45 GPRESSAVG: 1718700 787.072 78.4426 156.753 86.308 376.715 28.7822 157.299 7.7182 -1188.17 ENERGY: 1718700 6399.2691 12429.7657 4998.3033 230.8370 -113588.9061 1349.4298 3.5857 0.0000 35239.9345 -52937.7811 308.7504 -88177.7156 -52756.6234 309.7981 -11846.6202 361.3053 455336.3462 -2.1692 -8.1291 SMD 1718800 -23.3257 -3.54392 -12.5054 0 -0 48.3187 PRESSURE: 1718800 -11456 -36.272 -31.1573 -36.272 -11713 138.758 -43.9775 122.856 -13453 GPRESSURE: 1718800 585.706 -88.7169 109.447 -158.414 604.052 27.2929 98.9195 149.498 -1306.39 PRESSAVG: 1718800 742.599 -41.3991 184.182 -41.3991 347.185 -39.5027 176.228 -54.4681 -1161.69 GPRESSAVG: 1718800 740.974 -40.4365 191.448 -41.0973 352.736 -42.8175 171.031 -47.221 -1171.04 ENERGY: 1718800 6402.7093 12382.2191 5061.5449 240.2464 -113290.3431 1214.7616 2.1675 0.0000 35067.5570 -52919.1373 307.2401 -87986.6943 -52734.0320 309.2993 -12207.3711 -38.8785 455505.6078 -23.9697 -25.7781 SMD 1718900 -23.4921 -4.19922 -12.3263 0 -0 35.7995 PRESSURE: 1718900 -11519.4 -181.776 -5.99012 -181.776 -11572.8 -287.398 -15.213 -300.929 -13087.2 GPRESSURE: 1718900 773.662 -217.081 -76.7761 -51.9005 608.693 -18.8671 -120.533 12.6698 -946.176 PRESSAVG: 1718900 786.198 -44.3338 16.0445 -44.3338 385.951 26.064 4.23522 11.3849 -1080.58 GPRESSAVG: 1718900 794.452 -51.6742 4.00503 -38.8038 380.571 24.5374 11.4695 15.8727 -1079.63 ENERGY: 1718900 6382.7683 12274.2512 4990.3995 266.8850 -113632.1723 1398.9453 2.3964 0.0000 35283.1608 -53033.3659 309.1291 -88316.5267 -52846.6721 309.2224 -12059.8211 145.3932 455827.9251 30.5235 31.7981 SMD 1719000 -23.5594 -3.83035 -12.144 0 -0 23.0667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1719000 -11677.3 -234.32 9.91479 -234.32 -11938.8 318.83 -4.74472 314.375 -13823.3 GPRESSURE: 1719000 538.471 -148.003 -249.969 32.3985 70.2901 234.692 -6.08592 342.704 -1729.49 PRESSAVG: 1719000 756.198 -39 -34.281 -39 372.082 81.4572 -45.4394 73.6209 -1166.68 GPRESSAVG: 1719000 753.909 -29.9816 -33.5964 -51.165 372.346 88.1644 -51.664 69.6522 -1161.72 TIMING: 1719000 CPU: 40003.3, 0.0233297/step Wall: 40003.3, 0.0233297/step, 27.7429 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1719000 6395.6990 12197.5734 5022.5910 255.2852 -113368.8054 1169.4700 2.0822 0.0000 35287.5518 -53038.5528 309.1676 -88326.1046 -52845.9418 309.5413 -12479.8123 -373.5773 455946.0879 -12.7991 -11.8206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1719000 WRITING COORDINATES TO DCD FILE AT STEP 1719000 WRITING COORDINATES TO RESTART FILE AT STEP 1719000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1719000 FINISHED WRITING RESTART VELOCITIES SMD 1719100 -23.813 -3.24429 -11.8157 0 -0 0.188505 PRESSURE: 1719100 -11711.9 -145.045 -175.366 -145.045 -11570.9 51.2364 -195.995 39.9724 -13383.1 GPRESSURE: 1719100 812.449 39.9542 24.134 92.7142 689.288 149.353 -148.188 106.345 -959.205 PRESSAVG: 1719100 743.43 16.917 11.873 16.917 357.997 118.206 -1.98453 107.608 -1076.14 GPRESSAVG: 1719100 754.317 11.676 12.8944 24.8031 354.21 116.523 -1.66009 102.868 -1068.45 ENERGY: 1719100 6401.0241 12200.2646 4960.0229 247.4100 -113502.6446 1300.5437 3.2129 0.0000 35313.0163 -53077.1502 309.3907 -88390.1665 -52892.8494 309.8193 -12221.9672 180.8439 454439.3505 8.4282 13.3596 SMD 1719200 -23.9935 -3.70337 -11.6307 0 0 -12.7387 PRESSURE: 1719200 -11552.2 -163.748 70.7747 -163.748 -12053 73.4272 47.7645 57.3443 -13211.5 GPRESSURE: 1719200 613.801 -140.605 333.866 -83.3648 227.936 141.366 127.456 221.512 -1288.66 PRESSAVG: 1719200 743.79 85.9182 -20.0069 85.9182 350.085 45.1422 -41.5562 36.0538 -1122.05 GPRESSAVG: 1719200 732.872 83.6451 -10.7778 85.6073 343.622 40.0692 -39.5912 39.6306 -1126.24 ENERGY: 1719200 6391.7560 12417.4460 5020.8045 243.9465 -113118.3892 886.3997 2.8553 0.0000 35090.0137 -53065.1677 307.4369 -88155.1813 -52869.1795 309.6317 -12272.2340 -148.9733 455031.1761 -9.3910 -16.5828 SMD 1719300 -23.7757 -4.00652 -12.1749 0 -0 25.0054 PRESSURE: 1719300 -11425.7 -331.647 -17.0269 -331.647 -11370.3 -5.29466 -31.6594 -12.4871 -12902.2 GPRESSURE: 1719300 863.237 -93.701 31.7401 -298.767 579.225 179.567 -9.68601 -49.4573 -909.282 PRESSAVG: 1719300 805.999 27.5923 -40.9243 27.5923 426.778 145.84 -53.7717 131.892 -1215.93 GPRESSAVG: 1719300 802.822 37.4715 -41.3674 19.908 433.072 146.44 -63.0255 125.498 -1220.93 ENERGY: 1719300 6332.9924 12291.6422 4975.3631 244.7076 -113475.0303 1219.0257 2.8860 0.0000 35287.1586 -53121.2546 309.1641 -88408.4132 -52936.1873 309.1856 -11899.3853 177.7269 453935.1899 5.6152 4.9885 SMD 1719400 -23.6698 -4.09868 -12.1985 0 -0 26.5779 PRESSURE: 1719400 -11095.4 323.345 -408.706 323.345 -11558.9 -106.423 -408.885 -103.943 -12739.7 GPRESSURE: 1719400 1042.33 261.262 -277.348 189.663 517.537 -39.2342 -323.848 141.437 -582.893 PRESSAVG: 1719400 839.721 -2.17714 -3.59057 -2.17714 371.236 15.4278 -12.5307 14.8286 -1143.87 GPRESSAVG: 1719400 846.452 -19.334 5.67314 7.99873 378.032 17.9354 -10.3855 25.9629 -1139.39 ENERGY: 1719400 6383.7088 12258.7104 4952.0834 258.7169 -113348.7786 1101.2921 3.0393 0.0000 35242.7728 -53148.4549 308.7753 -88391.2277 -52963.8606 308.5756 -11797.9964 325.6595 454427.1104 22.3616 28.3648 SMD 1719500 -23.6354 -4.12331 -12.1534 0 -0 23.371 PRESSURE: 1719500 -11405.9 32.43 105.776 32.43 -11561.7 -433.951 109.166 -418.359 -13287.8 GPRESSURE: 1719500 1065.18 242.878 41.3196 285.288 649.256 -92.1923 -50.1346 -249.246 -879.09 PRESSAVG: 1719500 885.33 55.424 -106.251 55.424 299.701 17.1346 -107.125 29.1824 -1138.96 GPRESSAVG: 1719500 884.704 65.036 -120.599 49.0769 305.966 13.2995 -98.7251 29.6024 -1141.83 ENERGY: 1719500 6351.8586 12288.3740 5022.6653 241.4413 -113506.6021 1347.7197 4.2602 0.0000 35079.0945 -53171.1884 307.3412 -88250.2830 -52983.1503 308.4360 -12085.1132 278.4501 454461.7180 15.3566 16.2795 SMD 1719600 -23.0315 -3.76347 -12.0302 0 -0 14.7415 PRESSURE: 1719600 -12002.6 -191.025 -193.919 -191.025 -11924 -169.339 -192.78 -168.435 -14021.9 GPRESSURE: 1719600 554.377 -230.133 -8.14804 -141.111 499.883 -107.191 -208.147 61.1583 -1586.23 PRESSAVG: 1719600 831.821 28.7223 49.4019 28.7223 295.57 -6.26864 54.4542 3.48788 -1133.7 GPRESSAVG: 1719600 831.408 22.4116 44.507 33.7134 286.807 -1.92635 58.6975 -0.0562425 -1135.2 ENERGY: 1719600 6427.8659 12391.4913 4968.2392 253.6500 -113691.2113 1287.1924 3.1953 0.0000 35236.0645 -53123.5125 308.7165 -88359.5771 -52940.4388 309.2978 -12649.5283 -177.3237 455382.3310 -2.1041 -5.6632 SMD 1719700 -23.1495 -4.60422 -12.2419 0 -0 29.3814 PRESSURE: 1719700 -11094.9 106.06 -171.593 106.06 -11809.7 -364.398 -168.884 -357.987 -13174.8 GPRESSURE: 1719700 1054.48 -25.3303 -20.6243 -92.9959 617.988 -290.266 -62.7689 -221.26 -979.813 PRESSAVG: 1719700 769.144 22.2823 -24.4397 22.2823 347.692 -23.8262 -18.1993 -20.0343 -1129.67 GPRESSAVG: 1719700 763.281 24.7839 -16.8332 20.4258 350.396 -21.2585 -24.8835 -28.1855 -1127.65 ENERGY: 1719700 6406.4895 12293.1597 5013.4529 232.2377 -113689.7338 1432.3671 1.7110 0.0000 35077.5556 -53232.7602 307.3277 -88310.3158 -53058.9530 309.2236 -12026.4614 230.8860 454920.5898 -4.2773 -4.6581 SMD 1719800 -23.7766 -5.21166 -12.2249 0 -0 28.1313 PRESSURE: 1719800 -11109.3 38.3276 314.144 38.3276 -12181.8 -161.005 305.908 -163.207 -13595.6 GPRESSURE: 1719800 884.05 56.8411 152.109 -88.4922 272.466 -177.7 232.893 -63.5636 -1477.52 PRESSAVG: 1719800 855.161 57.5155 85.9895 57.5155 299.056 -111.602 85.1546 -110.796 -1245.12 GPRESSAVG: 1719800 854.778 44.7911 86.218 56.2674 298.376 -116.534 89.3782 -92.0808 -1241.83 ENERGY: 1719800 6384.8828 12282.2554 4997.8920 250.9929 -113604.1019 1229.2221 1.8552 0.0000 35142.0344 -53314.9672 307.8926 -88457.0016 -53127.5828 308.1378 -12295.5977 -107.0032 455817.7384 -30.3016 -29.5592 SMD 1719900 -23.6866 -4.55167 -12.0129 0 -0 13.3359 PRESSURE: 1719900 -12068.1 -61.0633 211.978 -61.0633 -12314.1 -226.129 191.15 -216.603 -14299.2 GPRESSURE: 1719900 274.85 -87.5532 71.7919 116.429 -78.2373 -138.214 -29.9317 -203.216 -1948.13 PRESSAVG: 1719900 902.589 43.5073 71.8075 43.5073 324.206 -43.1974 54.4108 -39.8486 -1123.86 GPRESSAVG: 1719900 906.172 64.7202 76.6034 32.0196 319.883 -36.6908 61.0003 -61.5239 -1120.76 ENERGY: 1719900 6440.5503 12161.2405 5037.2520 227.4018 -113471.0322 1035.6228 3.1535 0.0000 35352.9805 -53212.8308 309.7408 -88565.8113 -53026.4832 308.5971 -12893.7926 -583.8395 456427.3341 34.3111 35.1001 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1720000 -23.3625 -4.1745 -12.04 0 -0 15.1497 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1720000 -11403.8 -25.7058 172.484 -25.7058 -11283.4 -103.012 149.641 -96.6603 -13062 GPRESSURE: 1720000 1221.97 109.891 112.936 -38.5156 618.894 124.505 -55.7232 -115.446 -758.478 PRESSAVG: 1720000 822.122 -8.36288 1.12956 -8.36288 384.568 46.6304 -18.7078 52.6964 -1193.74 GPRESSAVG: 1720000 823.052 -13.1999 2.41536 6.98474 383.397 50.855 -34.8902 61.9589 -1203.47 TIMING: 1720000 CPU: 40026.7, 0.0234226/step Wall: 40026.7, 0.0234226/step, 27.8468 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720000 6363.6289 12256.1705 5045.8014 240.1261 -113486.8523 1337.5434 2.2723 0.0000 35080.7300 -53160.5797 307.3555 -88241.3097 -52978.4260 308.3216 -11916.4040 360.7958 454720.5369 4.3169 0.9921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1720000 WRITING COORDINATES TO DCD FILE AT STEP 1720000 WRITING COORDINATES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART VELOCITIES SMD 1720100 -23.3482 -3.93859 -12.5929 0 -0 53.4935 PRESSURE: 1720100 -11857.9 203.708 68.7904 203.708 -11604.8 -599.363 60.6268 -602.074 -12978.1 GPRESSURE: 1720100 594.251 108.631 51.8872 115.641 544.284 -453.521 93.4699 -476.739 -1052.21 PRESSAVG: 1720100 584.962 119.558 -23.0991 119.558 472.363 -29.8659 -38.1091 -28.0436 -1152.3 GPRESSAVG: 1720100 583.135 116.085 -30.484 123.621 478.482 -38.4649 -36.5121 -32.6771 -1154.27 ENERGY: 1720100 6409.4837 12396.6003 5063.4930 254.1499 -113408.3541 1175.2966 1.3318 0.0000 35009.6581 -53098.3407 306.7329 -88107.9988 -52920.6432 307.7820 -12146.9257 28.7751 456579.2344 -31.6582 -30.8851 SMD 1720200 -23.754 -3.79129 -12.2712 0 -0 31.0716 PRESSURE: 1720200 -11542.9 49.5387 265.238 49.5387 -11845.6 -184.681 242.714 -191.383 -13104.2 GPRESSURE: 1720200 834.681 176.714 50.9554 -51.5401 750.125 147.761 137.603 10.2049 -1116.23 PRESSAVG: 1720200 604.471 107.24 97.4948 107.24 416.581 -27.0723 85.4418 -33.6296 -1072.25 GPRESSAVG: 1720200 600.721 103.831 90.282 90.7402 425.446 -31.0541 98.8724 -22.888 -1072.35 ENERGY: 1720200 6482.3618 12234.1424 5029.7072 252.6946 -113357.4719 1235.2278 3.6003 0.0000 35060.4888 -53059.2489 307.1782 -88119.7378 -52876.7220 308.2056 -12164.2249 156.1920 455502.3460 -17.0649 -15.3939 LDB: ============= START OF LOAD BALANCING ============== 40075.8 LDB: ============== END OF LOAD BALANCING =============== 40075.8 SMD 1720300 -24.0398 -3.6326 -11.8743 0 -0 3.42652 PRESSURE: 1720300 -12039.7 81.5302 464.275 81.5302 -12540.4 -15.1054 439.68 -29.69 -12912.9 GPRESSURE: 1720300 388.789 185.881 213.769 266.216 -2.019 111.342 115.2 -148.054 -1063.35 PRESSAVG: 1720300 667.878 29.7054 84.6593 29.7054 327.327 -53.6431 62.882 -64.7268 -1062.41 GPRESSAVG: 1720300 666.792 37.0576 92.0643 35.6559 322.573 -41.4923 41.9432 -68.8897 -1065.75 ENERGY: 1720300 6483.0021 12385.1937 5062.3389 248.6876 -113380.0147 1134.2873 4.3800 0.0000 35007.8880 -53054.2370 306.7173 -88062.1250 -52871.3518 308.9388 -12497.6462 -225.5279 455631.3169 -22.4032 -25.4611 LDB: ============= START OF LOAD BALANCING ============== 40078.2 LDB: TIME 40078.2 LOAD: AVG 1.54919 MAX 1.59388 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26637 LDB: TIME 40078.2 LOAD: AVG 1.54919 MAX 1.59388 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26637 LDB: ============== END OF LOAD BALANCING =============== 40078.2 SMD 1720400 -23.999 -3.62777 -11.6171 0 0 -14.5124 PRESSURE: 1720400 -11348.2 249.082 185.329 249.082 -11799 -212.772 158.178 -219.642 -12507.5 GPRESSURE: 1720400 857.157 152.104 -24.0736 197.63 681.005 -243.231 42.5494 -254.859 -486.379 PRESSAVG: 1720400 748.43 124.209 88.4434 124.209 323.425 -78.615 62.4603 -84.734 -1063.78 GPRESSAVG: 1720400 742.682 116.163 91.8263 125.543 315.748 -81.2147 59.4086 -93.0258 -1062.18 ENERGY: 1720400 6288.3815 12243.7662 4995.3515 263.7821 -113283.6812 1224.0293 3.2661 0.0000 35201.8343 -53063.2702 308.4166 -88265.1045 -52875.0607 309.5570 -11884.8878 350.5942 455628.1563 2.6922 -1.2500 SMD 1720500 -23.5163 -3.71004 -12.1955 0 -0 25.6025 PRESSURE: 1720500 -11440.9 216.898 -30.8011 216.898 -11672.5 249.541 -46.8514 245.234 -12533 GPRESSURE: 1720500 509.312 111.722 -66.3834 140.902 516.827 -11.5894 -53.0095 217.282 -611.654 PRESSAVG: 1720500 595.336 36.0956 43.7472 36.0956 299.665 -75.3974 26.5626 -80.3195 -915.074 GPRESSAVG: 1720500 601.773 42.9442 41.2101 32.5516 291.066 -87.9435 38.5978 -70.7824 -906.171 ENERGY: 1720500 6280.8375 12247.3752 5052.6555 255.1464 -113438.7825 1288.4825 2.1581 0.0000 35306.5941 -53005.5332 309.3344 -88312.1272 -52813.0395 308.4131 -11882.1665 138.1617 455595.8259 -6.6911 -4.4441 SMD 1720600 -23.2406 -3.95958 -12.6435 0 -0 56.6595 PRESSURE: 1720600 -11374.8 139.475 -77.3535 139.475 -11428.2 -90.7257 -92.0293 -92.7386 -13277.7 GPRESSURE: 1720600 469.169 151.931 -304.146 110.026 513.53 -35.3499 -277.349 -79.0688 -1325.03 PRESSAVG: 1720600 655.962 109.776 58.1122 109.776 326.844 -33.4613 43.4958 -34.2187 -1017.44 GPRESSAVG: 1720600 657.23 108.837 59.4967 121.475 343.745 -27.5061 33.3099 -35.1449 -1027.93 ENERGY: 1720600 6390.6739 12185.1897 5029.7382 236.8930 -113614.7660 1422.7543 1.2682 0.0000 35424.1125 -52924.1362 310.3640 -88348.2487 -52735.7861 309.2025 -12026.9145 -114.1092 456095.2493 -11.5452 -8.9862 SMD 1720700 -23.8289 -3.91832 -12.5715 0 -0 51.5907 PRESSURE: 1720700 -11574.2 168.718 379.224 168.718 -12187.1 -111.833 366.1 -127.417 -13616.6 GPRESSURE: 1720700 443.793 73.6183 92.6867 132.664 -68.3323 -61.5287 310.408 -160.016 -1183.55 PRESSAVG: 1720700 768.838 81.2101 86.4373 81.2101 295.342 57.478 71.1076 45.4626 -983.361 GPRESSAVG: 1720700 767.692 83.1647 79.9446 73.2586 300.553 63.1236 85.194 38.9529 -981.443 ENERGY: 1720700 6388.3512 12332.1953 5013.6751 265.5246 -113371.1929 1300.0818 1.5815 0.0000 35039.5105 -53030.2729 306.9944 -88069.7834 -52848.6847 309.4333 -12459.3130 -269.3617 456174.5764 26.9399 28.9339 SMD 1720800 -24.1947 -3.61855 -12.4692 0 -0 44.4126 PRESSURE: 1720800 -11294 -79.1736 263.205 -79.1736 -11399.5 -29.0042 240.522 -41.738 -13218.4 GPRESSURE: 1720800 819.515 114.692 170.696 79.2348 630.893 -89.9454 41.5489 209.41 -977.001 PRESSAVG: 1720800 827.325 -8.17767 93.1515 -8.17767 287.523 -23.7025 74.8251 -35.3105 -1196.66 GPRESSAVG: 1720800 835.261 -11.977 95.9618 2.44732 275.521 -34.0643 68.8929 -26.8202 -1191.13 ENERGY: 1720800 6400.0479 12301.1653 5051.7769 238.1831 -113289.6929 1267.0359 2.1012 0.0000 35117.4767 -52911.9059 307.6775 -88029.3826 -52733.9227 308.4639 -11970.6065 157.8024 455156.5488 -27.2702 -26.7820 SMD 1720900 -24.462 -3.45457 -12.6578 0 -0 57.4449 PRESSURE: 1720900 -11547.1 -28.7389 267.428 -28.7389 -11531.3 -164.402 238.033 -170.63 -13092.2 GPRESSURE: 1720900 687.306 188.399 216.898 121.182 487.455 -65.6971 48.8485 76.4222 -1070.29 PRESSAVG: 1720900 825.913 101.861 -17.1211 101.861 309.712 -13.4772 -43.7741 -23.628 -1077.92 GPRESSAVG: 1720900 824.5 109.947 -12.3808 86.6615 307.387 -1.01003 -35.676 -33.185 -1084.34 ENERGY: 1720900 6462.0567 12249.8589 5024.7347 264.0317 -113289.3131 1149.0347 3.4923 0.0000 35212.2580 -52923.8461 308.5079 -88136.1041 -52739.8062 309.4061 -12056.8771 34.8252 456927.4344 19.2357 15.8497 SMD 1721000 -24.2713 -3.56687 -12.4919 0 -0 45.8481 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1721000 -11718.5 -152.586 129.568 -152.586 -12275.2 -256.975 95.8563 -262.558 -13372 GPRESSURE: 1721000 820.056 -47.3391 109.243 -44.5559 113.128 -125.68 3.32381 -123.817 -985.341 PRESSAVG: 1721000 778.479 61.8572 94.8368 61.8572 362.156 66.2642 59.7334 59.4314 -1098.3 GPRESSAVG: 1721000 773.347 58.7075 91.4391 56.2815 365.242 64.2475 53.8185 72.5763 -1091.83 TIMING: 1721000 CPU: 40050.1, 0.0234054/step Wall: 40050.1, 0.0234054/step, 27.8199 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1721000 6401.5024 12237.1883 5009.8421 256.7240 -113108.4997 1086.6132 3.9136 0.0000 35114.1658 -52998.5502 307.6485 -88112.7160 -52815.0446 309.0874 -12455.2252 -17.3857 456984.4065 14.1123 15.5875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1721000 WRITING COORDINATES TO DCD FILE AT STEP 1721000 WRITING COORDINATES TO RESTART FILE AT STEP 1721000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1721000 FINISHED WRITING RESTART VELOCITIES SMD 1721100 -23.5538 -3.7925 -12.1076 0 -0 19.0816 PRESSURE: 1721100 -11784.6 179.666 100.452 179.666 -12558.1 220.673 72.0426 216.091 -13511.2 GPRESSURE: 1721100 640.592 274.095 -83.7448 223.553 -435.764 104.483 -30.6239 2.56067 -1306.5 PRESSAVG: 1721100 764.785 19.1118 114.874 19.1118 290.396 -1.86804 83.5128 -8.41291 -1106.01 GPRESSAVG: 1721100 763.737 5.22864 110.403 33.0565 287.461 -19.9484 83.4739 -8.82099 -1098.9 ENERGY: 1721100 6405.8627 12395.4291 4968.1379 226.8997 -113282.4088 1042.7577 3.1094 0.0000 35230.8778 -53009.3345 308.6710 -88240.2123 -52826.0585 309.0633 -12617.9681 -367.2225 456124.3398 -16.9414 -15.9023 SMD 1721200 -23.405 -3.96639 -11.8823 0 -0 3.35511 PRESSURE: 1721200 -11875.4 126.763 22.565 126.763 -11914.5 179.836 -1.22033 182.056 -13208.7 GPRESSURE: 1721200 530.707 79.785 117.026 220.792 360.259 135.355 -92.9524 167.595 -758.257 PRESSAVG: 1721200 753.056 -52.1134 145.522 -52.1134 276.158 49.794 117.945 49.768 -964.201 GPRESSAVG: 1721200 744.241 -36.0157 149.2 -48.9035 278.809 53.217 117.318 45.7004 -963.902 ENERGY: 1721200 6452.0759 12174.0593 5035.6228 264.2716 -113355.1877 1218.6123 3.8809 0.0000 35280.2534 -52926.4115 309.1036 -88206.6649 -52744.3164 308.8028 -12332.8857 44.2367 456228.0541 21.6708 19.7159 SMD 1721300 -23.5377 -3.96059 -12.0896 0 -0 17.6862 PRESSURE: 1721300 -12121.3 116.026 132.039 116.026 -11563.1 114.781 109.398 108.131 -13055.5 GPRESSURE: 1721300 356.847 -67.1855 112.106 49.6891 313.504 5.76546 215.545 63.0326 -927.268 PRESSAVG: 1721300 654.432 14.5229 10.1762 14.5229 344.626 62.5243 -11.4514 58.8808 -991.525 GPRESSAVG: 1721300 661.125 6.44127 5.80625 1.51123 333.78 74.6459 -9.77467 51.9086 -1001.33 ENERGY: 1721300 6349.0376 12349.1608 5029.3258 258.7166 -113107.8373 1003.4342 4.1759 0.0000 35142.8079 -52971.1785 307.8994 -88113.9864 -52777.5842 308.9758 -12246.6651 -85.6391 456561.6033 2.5111 -2.1423 SMD 1721400 -23.5816 -3.56067 -12.2922 0 -0 31.697 PRESSURE: 1721400 -11659.2 -116.364 244.075 -116.364 -11636.1 -146.786 229.23 -158.626 -13025.8 GPRESSURE: 1721400 640.101 -150.325 53.1619 198.809 164.597 -0.843439 159.752 -134.183 -891.101 PRESSAVG: 1721400 700.544 -93.119 147.386 -93.119 326.251 108.372 131.749 98.7754 -1084.1 GPRESSAVG: 1721400 700.235 -89.1289 145.79 -85.6046 342.004 107.299 136.001 96.1843 -1079.3 ENERGY: 1721400 6344.9331 12236.6596 5010.4447 246.2469 -113128.3542 1051.2869 3.0892 0.0000 35275.0042 -52960.6897 309.0576 -88235.6939 -52773.0554 307.9735 -12107.0106 -28.8012 456504.5867 -19.1026 -12.3544 SMD 1721500 -23.8271 -2.92174 -12.0961 0 -0 18.002 PRESSURE: 1721500 -11497.1 -53.855 754.571 -53.855 -11685.1 80.2735 744.272 75.2403 -13160.9 GPRESSURE: 1721500 896.109 68.2082 582.825 -174.361 355.105 246.926 167.307 -4.93816 -971.619 PRESSAVG: 1721500 799.792 25.6729 114.907 25.6729 335.815 68.7817 104.695 61.6895 -1074.97 GPRESSAVG: 1721500 801.729 14.4245 122.021 30.0218 326.978 63.0563 102.14 70.0391 -1073.62 ENERGY: 1721500 6442.6670 12314.3440 4969.9002 236.7832 -113192.1581 1116.8174 2.3843 0.0000 35067.0249 -53042.2371 307.2355 -88109.2620 -52863.3410 308.7461 -12114.3457 93.1981 456436.5392 20.2117 18.3609 SMD 1721600 -23.9882 -3.3791 -12.2183 0 -0 26.4195 PRESSURE: 1721600 -10994.1 -42.6425 643.042 -42.6425 -12104.1 -111.903 630.385 -113.223 -13396.2 GPRESSURE: 1721600 912.212 52.0081 367.357 139.17 286.189 -79.6598 546.207 95.9069 -1267.27 PRESSAVG: 1721600 784.274 -18.3471 184.54 -18.3471 271.041 -21.4977 167.751 -26.2652 -1050.69 GPRESSAVG: 1721600 778.074 -10.1503 180.962 -27.6198 282.316 -27.3741 171.006 -27.1018 -1060.22 ENERGY: 1721600 6342.5015 12334.1341 5029.0477 237.3792 -113324.5786 1108.7267 2.7068 0.0000 35257.6582 -53012.4244 308.9057 -88270.0826 -52827.7755 309.3333 -12164.7752 -22.9563 456669.0994 1.5410 0.0580 SMD 1721700 -23.7406 -3.60041 -12.473 0 -0 44.0479 PRESSURE: 1721700 -10872.5 -150.849 -91.6245 -150.849 -12123.9 171.996 -86.0702 169.83 -13244.3 GPRESSURE: 1721700 1137.54 -170.27 -173.798 -51.3198 468.502 152.95 -115.554 182.286 -1124.02 PRESSAVG: 1721700 885.075 2.28325 158.851 2.28325 341.215 162.799 158.303 160.292 -1190.77 GPRESSAVG: 1721700 887.449 0.929737 159.418 6.66292 333.992 174.651 150.319 155.781 -1190.09 ENERGY: 1721700 6366.0840 12313.5123 5005.7618 223.7197 -113590.0853 1312.4068 1.5240 0.0000 35297.1273 -53069.9494 309.2515 -88367.0767 -52876.4258 308.9190 -12080.1942 160.6755 455902.0985 11.8384 10.4510 SMD 1721800 -24.0527 -3.30216 -12.4866 0 -0 44.9255 PRESSURE: 1721800 -11790.9 -71.1301 49.4483 -71.1301 -12090.5 237.376 35.1612 240.511 -13079.6 GPRESSURE: 1721800 346.959 13.6116 2.41998 -47.7704 322.308 117.91 -9.76941 -155.47 -1058.27 PRESSAVG: 1721800 934.931 5.78276 22.3616 5.78276 309.994 -4.24443 19.6012 -4.14645 -1236.17 GPRESSAVG: 1721800 939.551 4.21062 31.2195 12.4494 306.423 -6.59858 25.7888 4.40069 -1228.33 ENERGY: 1721800 6472.1973 12301.0096 5044.8542 258.8865 -113242.2629 1033.0117 1.7684 0.0000 35066.8457 -53063.6896 307.2339 -88130.5352 -52875.9876 309.0474 -12320.3224 -129.6663 455229.2952 2.9190 5.8802 SMD 1721900 -24.3832 -3.04093 -12.2845 0 -0 30.8122 PRESSURE: 1721900 -11292.2 352.815 -287.42 352.815 -11980.3 45.7962 -299.862 45.8544 -13501.5 GPRESSURE: 1721900 706.913 324.704 -280.943 284.17 357.937 26.5769 -127.054 65.4216 -1441.14 PRESSAVG: 1721900 865.493 -12.6453 -130.369 -12.6453 276.707 105.158 -144.913 102.94 -1132.52 GPRESSAVG: 1721900 870.408 -13.612 -135.332 -17.5131 268.081 108.048 -148.334 94.0502 -1130.2 ENERGY: 1721900 6463.8196 12266.0770 5024.4839 262.1127 -113177.8266 953.4854 1.0538 0.0000 35156.7970 -53049.9972 308.0220 -88206.7942 -52864.4504 308.5302 -12258.0091 -125.4300 455992.9752 3.2267 2.7630 SMD 1722000 -24.2049 -3.09057 -12.2529 0 -0 28.5489 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1722000 -10737 197.99 11.6934 197.99 -12244.1 197.33 8.36937 198.264 -13121 GPRESSURE: 1722000 1246.76 180.472 -158.266 84.9438 182.802 413.008 93.514 183.259 -906.912 PRESSAVG: 1722000 870.776 25.2395 24.0451 25.2395 202.596 108.63 12.243 107.026 -1152.29 GPRESSAVG: 1722000 865.253 22.0294 22.1324 17.7643 213.541 114.93 20.4502 108.119 -1154.86 TIMING: 1722000 CPU: 40073.5, 0.0233519/step Wall: 40073.5, 0.0233519/step, 27.7499 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1722000 6352.3592 12297.3263 5013.6795 249.0892 -113457.9729 1285.5297 1.9792 0.0000 35216.4496 -53041.5602 308.5446 -88258.0098 -52858.2175 309.1533 -12034.0617 174.2158 456447.4422 -26.3064 -25.3565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1722000 WRITING COORDINATES TO DCD FILE AT STEP 1722000 WRITING COORDINATES TO RESTART FILE AT STEP 1722000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1722000 FINISHED WRITING RESTART VELOCITIES SMD 1722100 -23.7165 -2.86252 -12.2409 0 -0 27.6447 PRESSURE: 1722100 -11214.5 -150.315 -108.278 -150.315 -11810.4 306.506 -108.566 300.609 -13098 GPRESSURE: 1722100 1078.64 -76.597 -160.105 -51.7543 259.588 263.103 -23.363 391.106 -1202.52 PRESSAVG: 1722100 872.096 44.6563 8.27902 44.6563 265.688 50.5794 7.00739 46.2403 -1091.22 GPRESSAVG: 1722100 875.914 47.3686 8.55484 53.4378 269.664 44.417 2.21193 56.8613 -1093.09 ENERGY: 1722100 6473.6059 12234.6700 5016.4529 241.7792 -113541.3239 1436.9958 1.9440 0.0000 35093.8583 -53042.0178 307.4706 -88135.8761 -52861.3626 309.1350 -12040.9434 45.2327 456829.4892 15.5204 17.4963 SMD 1722200 -23.6068 -3.39484 -12.6094 0 -0 53.1777 PRESSURE: 1722200 -10878.2 172.877 156.938 172.877 -11515.5 116.982 158.208 107.547 -13214.1 GPRESSURE: 1722200 993.445 169.247 176.25 102.447 330.787 228.735 158.859 -93.8196 -1167.77 PRESSAVG: 1722200 1007.37 80.9866 4.19031 80.9866 276.357 29.9371 0.512011 23.1628 -1291.98 GPRESSAVG: 1722200 1007.98 80.3326 5.88377 64.9797 280.033 23.1086 5.71684 13.9187 -1296.96 ENERGY: 1722200 6330.2611 12380.1838 4992.9176 242.7682 -113556.1441 1330.4174 1.3810 0.0000 35172.6743 -53105.5407 308.1611 -88278.2150 -52916.5417 309.2262 -11869.2609 52.1545 457895.6666 -2.7497 -2.9832 SMD 1722300 -23.668 -3.41233 -12.559 0 -0 49.611 PRESSURE: 1722300 -11395 -141.948 -117.365 -141.948 -12002.4 -0.978262 -113.888 -5.71605 -13797.5 GPRESSURE: 1722300 624.285 -65.4555 -75.7485 -8.84667 180.148 127.857 -54.3443 -141.038 -1391.4 PRESSAVG: 1722300 915.874 38.5131 -15.4661 38.5131 286.533 -27.5986 -18.514 -33.8693 -1162.53 GPRESSAVG: 1722300 918.844 36.4342 -16.0657 46.2077 280.183 -26.0612 -27.5509 -37.8934 -1154.76 ENERGY: 1722300 6444.3279 12157.8383 4966.7875 248.1036 -113169.1089 1146.6823 1.0143 0.0000 35137.0329 -53067.3221 307.8488 -88204.3549 -52887.3441 308.3512 -12398.3018 -195.6560 458008.6907 13.2941 14.7565 SMD 1722400 -23.9005 -3.40468 -12.2254 0 -0 26.3598 PRESSURE: 1722400 -11477 -85.9458 54.8107 -85.9458 -12083.4 -95.6027 55.5717 -92.3978 -13465.7 GPRESSURE: 1722400 763.516 93.2854 86.5945 -128.511 376.69 -23.1378 55.8837 35.8867 -1181.67 PRESSAVG: 1722400 841.8 -36.5379 -6.02112 -36.5379 232.709 -7.36135 -2.49077 -9.66906 -1185.18 GPRESSAVG: 1722400 839.542 -30.0032 -9.48476 -33.7475 237.841 6.02812 11.1665 -3.04128 -1184.75 ENERGY: 1722400 6407.5241 12367.2489 4980.0232 252.4904 -113381.8433 1225.9631 2.0743 0.0000 35092.5442 -53053.9751 307.4590 -88146.5193 -52868.3681 308.9439 -12342.0475 -13.8219 457229.4267 -36.8913 -35.7891 SMD 1722500 -24.3574 -2.9407 -11.8646 0 -0 1.22151 PRESSURE: 1722500 -11819.6 216.028 48.0627 216.028 -12268.2 268.305 38.1673 264.02 -14159 GPRESSURE: 1722500 511.983 72.3422 -87.3937 -54.063 -15.891 309.464 -58.8004 93.0214 -1797.16 PRESSAVG: 1722500 841.602 86.907 -18.9289 86.907 571.265 61.4202 -29.0609 60.7941 -1242.99 GPRESSAVG: 1722500 837.387 74.8645 -22.6199 101.912 565.429 55.4152 -43.2347 58.7795 -1242.39 ENERGY: 1722500 6462.0069 12409.6348 4973.0432 273.2409 -113433.9620 1200.6468 2.0960 0.0000 35075.9158 -53037.3777 307.3134 -88113.2935 -52852.4259 308.8109 -12748.9509 -433.6890 457281.5393 56.6254 53.4753 SMD 1722600 -24.7593 -3.20697 -12.2006 0 -0 24.4975 PRESSURE: 1722600 -11174.4 12.0783 88.3218 12.0783 -11661.4 282.009 74.5135 289.939 -13100.3 GPRESSURE: 1722600 1159.28 -41.8347 -26.5661 4.46001 814.892 136.382 -41.1817 224.483 -936.963 PRESSAVG: 1722600 706.374 79.5023 5.01331 79.5023 428.061 116.495 -5.35261 116.931 -1174.42 GPRESSAVG: 1722600 710.807 86.5087 9.14081 56.9562 430.057 111.863 3.56164 113.696 -1186.21 ENERGY: 1722600 6488.7049 12295.0396 4943.6670 249.9407 -113822.1584 1624.4315 2.3316 0.0000 35118.5895 -53099.4536 307.6872 -88218.0430 -52918.7460 309.3015 -11978.6784 345.7372 457218.6352 -13.3278 -15.1150 SMD 1722700 -24.0493 -3.41182 -12.1744 0 -0 22.6116 PRESSURE: 1722700 -11801.3 -301.577 211.092 -301.577 -11904.2 150.37 196.136 153.968 -13956.9 GPRESSURE: 1722700 494.749 -6.38696 219.644 48.9542 352.242 88.2301 270.827 285.59 -1529.15 PRESSAVG: 1722700 751.63 6.68045 76.5455 6.68045 400.362 172.833 63.1111 182.322 -1127.67 GPRESSAVG: 1722700 749.201 15.5832 77.9876 8.11829 399.321 164.215 74.6282 187.098 -1128.42 ENERGY: 1722700 6451.2314 12346.8014 5013.6421 251.2066 -113702.5219 1430.4668 3.8177 0.0000 35036.7571 -53168.5989 306.9703 -88205.3560 -52984.3819 308.5281 -12554.1286 -227.3849 457906.0189 8.1075 6.7020 SMD 1722800 -23.4482 -3.79573 -12.1989 0 -0 24.2402 PRESSURE: 1722800 -11704.6 -343.405 91.336 -343.405 -11659.6 -107.526 69.8594 -108.249 -13047 GPRESSURE: 1722800 487.036 -72.8224 140.307 -232.803 613.157 -46.5646 40.1333 -148.93 -959.795 PRESSAVG: 1722800 739.403 -9.39314 96.4583 -9.39314 375.252 17.1004 79.8871 20.1483 -1100.77 GPRESSAVG: 1722800 736.289 -9.15377 93.1116 -1.70731 377.044 22.0385 62.0747 17.1764 -1087.3 ENERGY: 1722800 6474.7914 12266.5350 4982.4070 248.3184 -113930.5957 1568.9849 3.0865 0.0000 35228.1145 -53158.3579 308.6468 -88386.4724 -52979.2458 308.9875 -12137.0824 46.7991 456553.3849 4.6282 8.6765 SMD 1722900 -23.6664 -3.90745 -11.9807 0 -0 9.01184 PRESSURE: 1722900 -12099.2 61.2171 151.552 61.2171 -11863.4 -177.622 143.887 -177.747 -13413.1 GPRESSURE: 1722900 85.5631 14.0526 195.704 17.0867 308.902 -102.348 188.712 -367.573 -1411.63 PRESSAVG: 1722900 638.89 -14.3972 59.9944 -14.3972 341.498 -63.2578 46.8227 -65.4541 -1017.92 GPRESSAVG: 1722900 645.456 -4.72545 64.393 -20.2136 339.237 -60.9997 46.7391 -61.7784 -1026.09 ENERGY: 1722900 6424.6113 12280.0275 4991.1441 253.8084 -113534.8001 1325.0322 1.3898 0.0000 35159.0331 -53099.7537 308.0416 -88258.7868 -52910.4295 308.9873 -12458.5438 -339.0555 457341.9856 -12.5116 -13.8007 SMD 1723000 -23.832 -3.88535 -11.7931 0 0 -4.09495 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1723000 -11470.6 -287.484 34.1557 -287.484 -11737.5 71.4523 29.7322 79.6575 -12839.6 GPRESSURE: 1723000 981.386 -28.1849 -65.4729 -268.399 531.241 -80.264 -3.90124 45.0028 -730.012 PRESSAVG: 1723000 693.291 40.2718 85.6695 40.2718 410.264 -42.5629 80.6287 -39.5373 -1000.73 GPRESSAVG: 1723000 693.964 28.2212 83.7684 56.5266 406.828 -38.666 82.3719 -43.1029 -996.866 TIMING: 1723000 CPU: 40096.8, 0.0233679/step Wall: 40096.8, 0.0233679/step, 27.7623 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1723000 6455.1024 12187.0336 4991.9435 248.4731 -113640.8199 1511.6873 1.5836 0.0000 35068.1648 -53176.8317 307.2454 -88244.9965 -52998.0621 308.9392 -12015.8925 260.8720 456312.8958 34.2739 34.6420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1723000 WRITING COORDINATES TO DCD FILE AT STEP 1723000 WRITING COORDINATES TO RESTART FILE AT STEP 1723000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1723000 FINISHED WRITING RESTART VELOCITIES SMD 1723100 -23.6012 -3.49412 -12.2895 0 -0 30.3252 PRESSURE: 1723100 -11519.9 -238.977 199.644 -238.977 -11916.3 420.199 190.231 426.794 -13128.5 GPRESSURE: 1723100 687.507 -6.14618 115.475 133.06 355.924 282.802 187.087 430.232 -1007.64 PRESSAVG: 1723100 783.149 4.04639 13.0505 4.04639 277.829 168.083 7.80656 175.581 -1121.26 GPRESSAVG: 1723100 776.444 -0.0949478 21.0439 -1.33832 281.633 152.605 -6.37522 185.093 -1116.7 ENERGY: 1723100 6435.2251 12212.2841 4882.6539 229.2977 -113601.2473 1443.5139 1.8879 0.0000 35225.9363 -53170.4484 308.6277 -88396.3848 -52988.5943 308.8026 -12188.2003 11.9311 456812.9947 -20.0929 -19.5427 SMD 1723200 -23.5136 -3.35759 -12.938 0 -0 75.313 PRESSURE: 1723200 -12106.2 -441.48 -142.946 -441.48 -12070.3 -435.537 -155.914 -429.837 -13705.2 GPRESSURE: 1723200 214.461 -176.232 -141.271 -345.056 154.262 -157.537 -124.28 -154.132 -1450.28 PRESSAVG: 1723200 709.69 -89.2332 68.6587 -89.2332 381.818 65.5008 59.2326 74.4408 -1031.26 GPRESSAVG: 1723200 718.193 -82.6827 64.7363 -92.8322 374.656 77.7188 63.6586 66.4575 -1027.22 ENERGY: 1723200 6471.2306 12246.7842 5007.7578 245.4213 -113557.8384 1295.5121 0.9188 0.0000 35187.1616 -53103.0520 308.2880 -88290.2136 -52909.2080 308.2447 -12627.2418 -360.5198 457210.1540 20.0828 21.8772 SMD 1723300 -24.0632 -3.62468 -13.2575 0 -0 97.444 PRESSURE: 1723300 -11162.8 -131.301 -47.8616 -131.301 -11834.1 46.1447 -59.5721 43.0699 -13049.3 GPRESSURE: 1723300 1137.69 14.8175 -40.1908 -204.171 621.95 119.383 -245.543 248.134 -687.359 PRESSAVG: 1723300 727.571 -33.7047 43.1691 -33.7047 358.163 25.4377 26.8392 25.224 -1007.71 GPRESSAVG: 1723300 728.22 -30.8428 50.3403 -35.733 362.915 35.514 32.789 24.197 -1020.05 ENERGY: 1723300 6474.4605 12377.8973 4984.9353 242.9652 -113802.4075 1518.2813 0.4817 0.0000 35142.0096 -53061.3767 307.8924 -88203.3863 -52875.0701 308.7384 -12015.3982 357.4262 456110.8466 26.0066 23.6939 SMD 1723400 -24.385 -3.95635 -13.2426 0 -0 96.34 PRESSURE: 1723400 -11962.9 -410.728 -238.527 -410.728 -11751.6 251.96 -248.208 254.323 -13465.9 GPRESSURE: 1723400 443.784 -237.696 -250.378 -99.1569 356.631 8.615 -54.0764 281.981 -1367.03 PRESSAVG: 1723400 665.83 -73.928 12.2244 -73.928 352.589 101.069 -0.758096 100.967 -1018.02 GPRESSAVG: 1723400 662.658 -73.6325 9.50801 -68.2661 356.913 91.0254 -5.89451 112.202 -1015.64 ENERGY: 1723400 6465.7484 12309.5599 5045.4549 249.2550 -113297.8794 1146.3705 1.0499 0.0000 35070.7957 -53009.6451 307.2685 -88080.4408 -52824.5879 308.5952 -12393.4922 -188.8727 457196.4282 0.1344 1.3113 SMD 1723500 -24.355 -3.99606 -12.8253 0 -0 67.2746 PRESSURE: 1723500 -12022.4 -387.893 -202.773 -387.893 -12037.9 265.528 -220.322 257.44 -12684.1 GPRESSURE: 1723500 313.139 -36.9484 -252.701 -84.5458 127.582 141.486 -209.503 261.91 -878.656 PRESSAVG: 1723500 616.095 -82.1643 141.654 -82.1643 321.016 92.7913 128.604 84.4185 -935.445 GPRESSAVG: 1723500 614.235 -86.0864 131.139 -76.2925 317.276 93.6587 127.863 74.1404 -946.176 ENERGY: 1723500 6419.4670 12129.3645 5002.4338 251.8795 -113405.2121 1203.9314 2.3698 0.0000 35281.0871 -53114.6788 309.1109 -88395.7660 -52925.8479 307.9199 -12248.1286 -145.9784 455884.6957 0.5555 -4.8881 SMD 1723600 -24.2589 -3.82834 -12.3005 0 -0 30.741 PRESSURE: 1723600 -11561.4 -205.693 344.786 -205.693 -11675.1 262.777 343.336 249.784 -12871 GPRESSURE: 1723600 555.749 -50.9488 182.522 168.373 510.594 190.812 340.763 228.639 -833.291 PRESSAVG: 1723600 619.387 36.1242 64.2544 36.1242 379.035 142.924 57.083 131.347 -865.115 GPRESSAVG: 1723600 621.109 28.9076 68.0685 37.6254 379.325 138.389 67.0452 132.223 -860.129 ENERGY: 1723600 6367.6654 12338.0830 5075.1411 254.3511 -113764.2672 1367.9568 1.4485 0.0000 35212.6474 -53146.9738 308.5113 -88359.6212 -52956.6520 308.4916 -12035.8229 77.6841 455904.7021 44.4357 46.7680 SMD 1723700 -23.5032 -3.49182 -11.9256 0 -0 4.62603 PRESSURE: 1723700 -11383 -379.138 -153.681 -379.138 -11653.1 146.201 -147.835 126.727 -12529.8 GPRESSURE: 1723700 849.485 -176.83 -467.185 -150.956 453.967 74.5688 72.6679 141.86 -680.017 PRESSAVG: 1723700 564.083 -49.8261 48.668 -49.8261 366.695 112.146 52.0576 97.2787 -1000.48 GPRESSAVG: 1723700 565.034 -52.0125 51.8779 -59.7557 366.277 117.517 51.0671 109.197 -996.805 ENERGY: 1723700 6393.8458 12354.1512 4989.0574 255.2338 -113470.4160 1103.0642 1.4237 0.0000 35151.0501 -53222.5898 307.9716 -88373.6399 -53030.7622 308.9000 -11855.2923 207.8114 455915.0842 -23.2346 -21.8312 SMD 1723800 -23.4722 -2.91486 -11.9238 0 -0 4.42996 PRESSURE: 1723800 -11647.1 -434.329 269.576 -434.329 -11914.4 133.683 264.854 123.173 -12952.1 GPRESSURE: 1723800 469.678 -118.788 141.172 -311.958 264.675 -18.0764 184.22 309.447 -1107.77 PRESSAVG: 1723800 639.892 -116.98 84.9469 -116.98 468.429 113.971 83.084 98.305 -1040.52 GPRESSAVG: 1723800 634.617 -105.505 88.8577 -119.352 464.666 129.298 79.5462 86.9807 -1039.65 ENERGY: 1723800 6467.3465 12233.1485 5005.8402 242.7134 -113584.5689 1131.7532 2.1006 0.0000 35262.4844 -53239.1823 308.9480 -88501.6666 -53056.8010 308.7671 -12171.1971 -124.4715 455985.8310 22.6019 19.8767 SMD 1723900 -23.9174 -2.61986 -12.241 0 -0 26.4045 PRESSURE: 1723900 -11689 -133.655 243.892 -133.655 -11899.6 506.977 234.586 494.21 -12618.9 GPRESSURE: 1723900 385.925 -3.88489 188.36 -17.8558 381.026 401.293 142.836 445.911 -791.284 PRESSAVG: 1723900 526.171 -133.991 135.635 -133.991 320.556 254.199 125.717 241.063 -853.711 GPRESSAVG: 1723900 534.465 -139.288 128.897 -129.17 323.542 236.27 126.351 236.918 -857.334 ENERGY: 1723900 6420.2780 12237.0266 4977.7662 243.2694 -113762.7775 1366.8449 2.8741 0.0000 35289.0660 -53225.6522 309.1808 -88514.7182 -53035.5280 308.8535 -12069.1568 -8.1110 455032.3836 -2.3279 0.2243 SMD 1724000 -24.4842 -3.04297 -12.4668 0 -0 42.023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1724000 -11747.2 -275.523 268.88 -275.523 -12303.5 223.29 265.656 219.699 -13260.1 GPRESSURE: 1724000 407.613 -303.545 293.654 -281.041 -39.4314 150.385 174.114 68.1089 -1303.99 PRESSAVG: 1724000 711.201 -161.297 58.8125 -161.297 322.768 79.7787 49.2871 70.5354 -982.739 GPRESSAVG: 1724000 712.852 -156.586 52.4392 -164.713 329.876 86.8971 55.3424 74.6692 -978.021 TIMING: 1724000 CPU: 40120.3, 0.0235266/step Wall: 40120.3, 0.0235266/step, 27.9443 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1724000 6556.2360 12129.0197 5005.8826 246.9523 -113332.4819 1101.9845 2.1370 0.0000 35045.7141 -53244.5556 307.0488 -88290.2697 -53060.0286 308.5793 -12436.9133 -311.9375 454936.7710 17.0766 21.5694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1724000 WRITING COORDINATES TO DCD FILE AT STEP 1724000 WRITING COORDINATES TO RESTART FILE AT STEP 1724000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1724000 FINISHED WRITING RESTART VELOCITIES SMD 1724100 -24.7539 -3.60504 -12.4527 0 -0 40.9708 PRESSURE: 1724100 -12026.4 -351.608 41.8662 -351.608 -12102.5 -120.463 37.3683 -125.316 -13267.3 GPRESSURE: 1724100 526.737 -178.751 22.7741 -316.649 318.619 50.0901 24.5793 28.4954 -1031.44 PRESSAVG: 1724100 614.11 -119.433 86.326 -119.433 177.578 79.96 86.7892 78.3215 -866.437 GPRESSAVG: 1724100 616.909 -120.412 90.0617 -127.616 181.673 82.0657 89.3676 78.3023 -865.65 ENERGY: 1724100 6489.8653 12335.8475 4991.0596 236.9350 -113428.9188 1242.0907 1.8362 0.0000 35056.6609 -53074.6235 307.1447 -88131.2844 -52889.7191 308.1634 -12465.3811 -62.0271 454716.9324 -24.9165 -22.3561 SMD 1724200 -23.8837 -3.96952 -12.7572 0 -0 62.0602 PRESSURE: 1724200 -11986.5 -152.16 -197.846 -152.16 -12379 100.689 -210.934 89.073 -13721 GPRESSURE: 1724200 456.354 -165.929 -77.7692 -48.1617 61.967 -47.2179 -160.139 -55.5638 -1473.94 PRESSAVG: 1724200 772.719 -150.916 44.6488 -150.916 321.134 154.197 31.4762 145.2 -1036.1 GPRESSAVG: 1724200 762.898 -154.363 47.543 -144.336 313.261 148.441 27.2809 142.16 -1032.49 ENERGY: 1724200 6484.2961 12347.8711 5030.4578 252.1313 -113105.5407 846.9628 2.7559 0.0000 35153.3300 -52987.7357 307.9916 -88141.0656 -52803.0056 309.4559 -12695.5015 -318.5393 456419.7238 19.2501 14.5551 LDB: ============= START OF LOAD BALANCING ============== 40169.5 LDB: ============== END OF LOAD BALANCING =============== 40169.5 SMD 1724300 -23.8109 -4.51253 -12.1029 0 -0 16.5313 PRESSURE: 1724300 -11484.5 196.688 -163.702 196.688 -12597.8 -271.688 -167.369 -288.981 -12988.7 GPRESSURE: 1724300 1027.78 136.33 -178.492 148.741 -67.603 -155.27 -142.91 -273.246 -1089.88 PRESSAVG: 1724300 766.469 -121.908 12.4922 -121.908 257.641 -0.148302 1.58468 -14.0667 -1029.75 GPRESSAVG: 1724300 766.649 -122.287 22.221 -120.548 250.106 -3.61318 -12.9702 -12.4768 -1034.06 ENERGY: 1724300 6437.8964 12302.9880 5058.7149 243.1700 -113274.0300 1124.8146 2.2302 0.0000 35125.2068 -52979.0090 307.7452 -88104.2159 -52795.9357 308.9166 -12356.9962 -43.2312 455554.8571 -1.8788 -5.7698 LDB: ============= START OF LOAD BALANCING ============== 40171.8 LDB: TIME 40171.8 LOAD: AVG 1.54146 MAX 1.58231 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26005 LDB: TIME 40171.8 LOAD: AVG 1.54146 MAX 1.58231 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26005 LDB: ============== END OF LOAD BALANCING =============== 40171.8 SMD 1724400 -23.9451 -4.38043 -12.0986 0 -0 16.1625 PRESSURE: 1724400 -11702.8 -61.9313 -40.1964 -61.9313 -11872.1 -184.261 -54.576 -198.658 -13165.4 GPRESSURE: 1724400 827.665 -9.66664 16.6085 -105.48 458.523 -52.3639 202.686 -140.83 -966.503 PRESSAVG: 1724400 787.153 -131.661 -42.076 -131.661 283.305 71.7117 -52.8136 55.9182 -1042.43 GPRESSAVG: 1724400 790.149 -122.986 -53.403 -130.629 278.66 73.243 -48.0633 67.3164 -1041.68 ENERGY: 1724400 6510.5000 12241.8541 4989.8097 253.5003 -113590.6638 1247.3716 2.3409 0.0000 35384.9435 -52960.3436 310.0209 -88345.2871 -52772.4930 309.3296 -12246.7941 106.5618 455472.9723 9.3432 9.0424 SMD 1724500 -23.9401 -4.30574 -12.0716 0 -0 14.2175 PRESSURE: 1724500 -11781 -214.13 -365.778 -214.13 -12041.7 423.983 -366.428 412.6 -13352.3 GPRESSURE: 1724500 285.532 -218.399 -160.731 -125.128 -171.55 225.641 -115.917 195.013 -1341.79 PRESSAVG: 1724500 677.874 -105.611 -47.568 -105.611 426.637 13.8896 -53.8289 2.66686 -1093.17 GPRESSAVG: 1724500 677.129 -121.908 -37.5165 -100.711 434.592 14.0511 -47.483 -2.41772 -1096.18 ENERGY: 1724500 6540.4551 12324.6383 4998.6528 240.0647 -113481.3779 1242.8104 1.0758 0.0000 35188.7795 -52944.9012 308.3022 -88133.6807 -52766.1398 310.0845 -12391.6680 -409.2691 455242.0504 3.7791 5.1792 SMD 1724600 -23.8706 -3.98068 -12.3595 0 -0 34.1484 PRESSURE: 1724600 -11867.2 -158.416 -31.9509 -158.416 -11482.4 462.684 -45.9952 446.721 -13059.1 GPRESSURE: 1724600 482.227 -51.0231 -126.685 -79.6927 308.034 226.228 25.5019 349.432 -998.923 PRESSAVG: 1724600 606.396 -51.9602 80.6358 -51.9602 416.22 105.525 75.8965 93.434 -1037.29 GPRESSAVG: 1724600 608.257 -39.0314 68.1343 -56.6299 415.099 100.244 84.1203 93.5753 -1035.23 ENERGY: 1724600 6442.6570 12419.5528 5020.6854 242.5276 -113500.3020 1306.7516 3.1339 0.0000 35231.1462 -52833.8476 308.6734 -88064.9938 -52652.7666 309.6283 -12136.2248 -69.5540 455154.7169 -4.8924 -3.9566 SMD 1724700 -23.9247 -3.58641 -12.6751 0 -0 56.0095 PRESSURE: 1724700 -11546.8 -672.766 186.911 -672.766 -11449.8 163.052 173.16 149.372 -13348.5 GPRESSURE: 1724700 702.647 -304.534 268.07 -193.472 855.89 144.854 -4.02621 208.579 -893.645 PRESSAVG: 1724700 658.961 -98.266 55.4332 -98.266 391.522 51.3972 40.4462 35.6508 -1057.04 GPRESSAVG: 1724700 661.297 -90.2982 56.1558 -103.42 399.237 52.084 27.8689 30.1097 -1053.5 ENERGY: 1724700 6430.8165 12276.3595 4998.5272 244.9075 -113617.3375 1363.1401 4.0919 0.0000 35393.5912 -52905.9036 310.0966 -88299.4948 -52718.4296 309.7706 -12115.0269 221.6308 454751.2034 -2.1872 2.3433 SMD 1724800 -24.0331 -3.67314 -12.6316 0 -0 52.9153 PRESSURE: 1724800 -11474.2 -512.258 -53.9506 -512.258 -11958.4 282.23 -54.3715 274.083 -12883.3 GPRESSURE: 1724800 851.94 -261.978 71.1697 -201.376 183.77 11.877 -93.8859 206.792 -857.465 PRESSAVG: 1724800 667.445 -223.727 35.4954 -223.727 370.237 127.288 34.2026 113.053 -984.275 GPRESSAVG: 1724800 662.319 -231.417 41.991 -217.459 369.817 124.772 37.0023 119.41 -986.016 ENERGY: 1724800 6404.2889 12309.4474 4988.0697 249.6297 -113386.9302 1282.4595 3.2833 0.0000 35207.5810 -52942.1707 308.4669 -88149.7517 -52757.6242 309.5810 -12105.2965 59.4149 455799.3258 17.8021 15.3733 SMD 1724900 -24.0237 -3.72439 -12.4189 0 -0 38.0642 PRESSURE: 1724900 -11784.8 -587.661 102.298 -587.661 -11918.2 576.579 106.291 580.052 -13380.6 GPRESSURE: 1724900 601.186 -206.594 49.8547 -231.745 180.298 576.755 -86.7506 321.545 -980.174 PRESSAVG: 1724900 677.495 -45.879 38.1758 -45.879 373.992 150.134 41.5436 150.029 -1034.09 GPRESSAVG: 1724900 681.274 -43.357 32.1915 -45.1904 369.424 154.885 53.2865 153.994 -1040.52 ENERGY: 1724900 6535.3429 12225.1750 5029.0809 247.6200 -113882.0176 1481.1446 3.9761 0.0000 35386.9074 -52972.7708 310.0381 -88359.6781 -52783.2796 309.4276 -12361.2343 -66.2298 456109.9636 5.7979 3.3925 SMD 1725000 -24.0509 -3.48446 -12.334 0 -0 32.0964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1725000 WRITING COORDINATES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1725000 -11576 -225.873 280.836 -225.873 -11685.4 37.3974 288.181 40.7469 -13405 GPRESSURE: 1725000 765.605 29.5944 137.492 -11.4691 373.792 45.9685 148.037 88.574 -1160.45 PRESSAVG: 1725000 662.306 -74.4279 160.028 -74.4279 516.861 139.734 166.277 143.349 -1138.97 GPRESSAVG: 1725000 661.089 -82.5039 154.23 -72.0777 512.486 142.985 161.733 133.774 -1134 TIMING: 1725000 CPU: 40143.8, 0.023488/step Wall: 40143.8, 0.023488/step, 27.892 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1725000 6424.9570 12291.8380 5060.2905 250.9687 -113570.3943 1287.7718 2.9060 0.0000 35222.3576 -53029.3046 308.5964 -88251.6623 -52844.3150 309.2593 -12222.1565 -7.0164 456535.2849 13.3990 13.1929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1725000 SMD 1725100 -24.0093 -3.53428 -12.0962 0 -0 15.5094 PRESSURE: 1725100 -11647.8 -191.048 5.86314 -191.048 -11711 53.6988 6.95413 35.8889 -12806.9 GPRESSURE: 1725100 551.307 -218.126 147.485 -80.7286 522.739 147.326 -126.987 -34.3241 -816.377 PRESSAVG: 1725100 838.004 -21.5676 42.9624 -21.5676 315.392 201.556 47.0563 191.275 -1106.39 GPRESSAVG: 1725100 828.035 -19.9306 50.8742 -23.4709 326.013 192.404 45.5162 192.04 -1108.46 ENERGY: 1725100 6533.9002 12258.1370 5085.9570 247.9098 -113802.3884 1414.0960 3.0955 0.0000 35406.9036 -52852.3892 310.2133 -88259.2928 -52671.2452 309.2750 -12055.2128 85.8893 455381.0464 15.6694 15.1972 SMD 1725200 -23.6435 -3.55841 -12.0769 0 -0 14.0941 PRESSURE: 1725200 -11269.5 -104.537 137.953 -104.537 -11513.8 207.429 146.618 194.645 -13047.8 GPRESSURE: 1725200 887.018 37.5205 72.7648 -64.3366 851.438 337.355 211.023 32.7023 -1143.37 PRESSAVG: 1725200 649.539 -62.2323 106.431 -62.2323 366.314 81.0626 112.54 62.6878 -945.731 GPRESSAVG: 1725200 660.938 -60.2478 109.348 -69.0031 355.14 83.6011 114.572 59.0436 -945.909 ENERGY: 1725200 6458.7223 12338.4293 5014.1278 281.7244 -113511.2346 1285.1453 2.5627 0.0000 35327.8603 -52802.6623 309.5207 -88130.5226 -52620.2735 310.5110 -11943.6803 198.3610 456007.6009 23.3742 23.3898 SMD 1725300 -23.5613 -3.50441 -12.2977 0 -0 29.3706 PRESSURE: 1725300 -11143.4 164.68 293.796 164.68 -12407.1 312.384 302.068 303.036 -13210.8 GPRESSURE: 1725300 680.953 220.808 452.839 182.478 -3.55811 330.437 427.794 88.2147 -1467.02 PRESSAVG: 1725300 807.343 28.993 69.5484 28.993 311.46 162.144 77.046 150.993 -1090.76 GPRESSAVG: 1725300 808.82 30.0916 64.0169 28.3971 320.64 168.558 86.8464 142.336 -1085.45 ENERGY: 1725300 6502.4210 12287.8161 5050.4151 241.8173 -113354.0626 1320.5507 1.8886 0.0000 35091.5638 -52857.5901 307.4505 -87949.1539 -52676.6574 309.2948 -12253.7684 -263.2099 456501.8935 9.3464 14.6700 SMD 1725400 -23.7941 -3.72006 -11.9782 0 -0 7.09851 PRESSURE: 1725400 -11210.7 67.1979 320.043 67.1979 -12142.2 407.794 321.264 403.732 -12962.6 GPRESSURE: 1725400 889.919 -125.6 255.93 -84.2439 435.694 193.292 303.956 129.688 -901.059 PRESSAVG: 1725400 787.018 11.7723 80.2143 11.7723 264.39 167.945 88.5255 164.61 -1027.43 GPRESSAVG: 1725400 782.717 4.22821 81.0627 10.9642 263.157 163.982 73.5616 177.288 -1027.43 ENERGY: 1725400 6448.3593 12212.7527 5060.9903 244.7054 -113433.4547 1295.7050 1.7111 0.0000 35261.1832 -52908.0478 308.9366 -88169.2310 -52718.0933 309.3287 -12105.1566 141.5179 455789.9389 7.9922 6.1466 SMD 1725500 -23.9913 -3.51982 -12.2277 0 -0 24.3677 PRESSURE: 1725500 -11820.7 361.534 371.015 361.534 -12456.9 364.706 357.121 342.808 -13940.8 GPRESSURE: 1725500 639.355 167.651 345.78 119.782 169.699 -49.848 278.8 251.218 -1456.33 PRESSAVG: 1725500 647.504 -26.7373 169.836 -26.7373 344.45 141.614 162.032 128.454 -1034.96 GPRESSAVG: 1725500 651.988 -20.7283 168.575 -24.6277 339.783 158.419 158.564 123.108 -1033.67 ENERGY: 1725500 6537.5926 12275.9891 5093.2374 260.5059 -113661.8466 1313.8362 3.1322 0.0000 35330.5531 -52847.0000 309.5443 -88177.5531 -52660.6219 310.2127 -12739.4820 -215.7570 454889.0883 -14.3343 -13.9652 SMD 1725600 -24.096 -3.80057 -12.11 0 -0 16.1222 PRESSURE: 1725600 -11587.2 123.574 97.2273 123.574 -11906 224.352 89.0648 191.057 -12732.5 GPRESSURE: 1725600 724.009 -24.4472 -42.4045 -67.7136 453.409 292.7 96.1645 130.063 -780.124 PRESSAVG: 1725600 740.758 -16.783 113.533 -16.783 303.321 191.381 97.217 161.773 -1031.28 GPRESSAVG: 1725600 736.658 -15.2069 105.761 -11.4188 300.081 183.729 108.937 161.756 -1032.98 ENERGY: 1725600 6354.9448 12156.7119 5023.8802 250.8440 -113469.6157 1216.6132 2.7933 0.0000 35635.2854 -52828.5430 312.2142 -88463.8284 -52641.1827 310.6056 -12075.2447 132.4313 456274.7423 4.2656 1.2529 SMD 1725700 -23.617 -4.52232 -12.1837 0 -0 21.1723 PRESSURE: 1725700 -11813 9.92044 673.018 9.92044 -11620.2 112.419 659.042 94.1531 -12310.6 GPRESSURE: 1725700 803.767 -62.3743 190.134 2.91324 746.414 -13.645 298.094 101.777 -557.754 PRESSAVG: 1725700 671.4 28.4609 109.963 28.4609 321.71 107.203 98.7018 83.3995 -1040.56 GPRESSAVG: 1725700 664.331 25.2739 111.361 24.7809 327.896 106.435 93.9151 86.5922 -1043.39 ENERGY: 1725700 6501.3221 12269.5821 5085.7306 250.2985 -114076.9682 1699.6283 1.7167 0.0000 35383.6836 -52885.0062 310.0098 -88268.6898 -52703.4481 310.5753 -11914.5978 330.8088 455269.9771 -15.8156 -17.0533 SMD 1725800 -23.8097 -5.10379 -12.6501 0 -0 53.5092 PRESSURE: 1725800 -11525.9 -79.7207 384.458 -79.7207 -11456.1 225.64 377.017 217.318 -12716.6 GPRESSURE: 1725800 970.563 67.2257 196.091 -50.4508 541.269 -116.965 214.766 48.4082 -632.813 PRESSAVG: 1725800 720.953 4.68028 150.198 4.68028 351.4 131.941 144.079 117.132 -993.245 GPRESSAVG: 1725800 726.878 5.03171 150.527 4.25484 348.113 117.754 147.797 121.401 -987.325 ENERGY: 1725800 6573.6739 12164.5691 5030.0353 257.0198 -113573.3067 1363.4055 0.4602 0.0000 35401.7245 -52782.4185 310.1679 -88184.1429 -52604.7889 310.9255 -11899.5318 293.0064 455737.2952 26.3694 29.2221 SMD 1725900 -23.7397 -4.75983 -12.5771 0 -0 48.3654 PRESSURE: 1725900 -11857.1 171.819 265.539 171.819 -11740.2 342.304 251.308 334.43 -13054.4 GPRESSURE: 1725900 401.275 233.579 69.9183 321.142 311.904 111.658 124.015 172.931 -986.262 PRESSAVG: 1725900 568.662 10.0814 90.2617 10.0814 355.994 92.0292 77.7941 83.0284 -951.985 GPRESSAVG: 1725900 570.254 12.4353 101.001 10.1128 355.383 92.5785 80.5629 78.1896 -960.821 ENERGY: 1725900 6480.1333 12351.2559 5001.7816 263.0244 -113317.4197 1172.3080 1.0798 0.0000 35338.1506 -52709.6860 309.6109 -88047.8367 -52524.6660 310.3604 -12217.2210 -91.0275 456363.9095 -9.1096 -11.7277 SMD 1726000 -24.1451 -3.6633 -12.1021 0 -0 15.2953 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1726000 -11441 -308.803 91.4454 -308.803 -11782.1 -57.6803 82.9836 -69.4517 -13594.9 GPRESSURE: 1726000 718.269 -171.263 49.7823 -249.945 367.862 -104.588 99.6491 -72.2097 -1583.62 PRESSAVG: 1726000 711.703 37.0409 51.8504 37.0409 303.75 -10.5464 39.5821 -18.0168 -1069.14 GPRESSAVG: 1726000 703.295 31.097 52.2765 37.9354 306.793 2.20017 33.4035 -16.2931 -1066.09 TIMING: 1726000 CPU: 40167.2, 0.0233848/step Wall: 40167.2, 0.0233848/step, 27.763 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1726000 6408.6109 12355.5548 5114.6678 249.8741 -113384.8745 1244.9646 1.7120 0.0000 35289.8076 -52719.6827 309.1873 -88009.4903 -52534.1739 311.0692 -12272.6796 -165.8302 456442.5754 -17.8952 -18.6668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1726000 WRITING COORDINATES TO DCD FILE AT STEP 1726000 WRITING COORDINATES TO RESTART FILE AT STEP 1726000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1726000 FINISHED WRITING RESTART VELOCITIES SMD 1726100 -24.5676 -3.33079 -12.2567 0 -0 25.9658 PRESSURE: 1726100 -11717.1 -40.0176 216.114 -40.0176 -12582.9 -90.9226 207.624 -117.029 -13600 GPRESSURE: 1726100 481.602 74.7003 149.103 35.2047 -378.659 -88.3217 161.859 -191.409 -1750.74 PRESSAVG: 1726100 713.025 51.8852 51.138 51.8852 330.547 -97.7395 41.9089 -118.221 -1001.47 GPRESSAVG: 1726100 717.726 53.7972 42.4861 55.4018 330.697 -104.12 44.5586 -120.747 -990.406 ENERGY: 1726100 6487.8729 12362.5165 5025.0331 245.8069 -113527.9912 1183.8294 2.9547 0.0000 35439.6267 -52780.3512 310.5000 -88219.9779 -52596.8277 310.9306 -12633.3283 -549.2667 456780.4945 14.0338 19.3390 SMD 1726200 -24.5843 -3.48526 -12.0655 0 -0 12.6081 PRESSURE: 1726200 -10621.6 -445.614 208.827 -445.614 -11583.3 58.4113 201.724 25.5902 -12563.1 GPRESSURE: 1726200 1238.66 -172.06 -96.643 -309.021 474.499 94.3086 211.651 -8.18919 -514.387 PRESSAVG: 1726200 747.028 -47.8593 67.2281 -47.8593 218.204 -11.5126 58.1143 -38.8361 -935.68 GPRESSAVG: 1726200 743.367 -30.7079 64.2511 -48.0787 223.866 -7.63176 65.7376 -44.1591 -952.461 ENERGY: 1726200 6311.7970 12281.7130 5051.5417 249.7364 -113419.9608 1440.8059 2.9003 0.0000 35393.8268 -52687.6398 310.0987 -88081.4666 -52497.0697 310.5038 -11589.3039 399.5898 456352.9701 9.8506 4.9241 SMD 1726300 -23.8839 -3.65151 -12.4502 0 -0 39.2692 PRESSURE: 1726300 -11318.7 -30.8618 166.755 -30.8618 -11986.4 233.831 157.681 206.166 -12887.1 GPRESSURE: 1726300 925.049 155.904 120.764 -159.724 323.161 162.649 186.039 358.502 -695.049 PRESSAVG: 1726300 709.626 -21.0367 153.453 -21.0367 261.292 -18.2943 144.453 -49.6107 -984.937 GPRESSAVG: 1726300 713.065 -33.0938 159.359 -31.0432 260.785 -29.0597 137.415 -32.8798 -976.656 ENERGY: 1726300 6431.1114 12337.0745 4937.2818 229.8296 -113388.3607 1245.9062 3.0461 0.0000 35486.4345 -52717.6766 310.9101 -88204.1111 -52528.9016 311.0102 -12064.0608 184.3869 456378.3485 -4.6728 -0.9351 SMD 1726400 -23.7096 -3.33131 -12.5277 0 -0 44.5865 PRESSURE: 1726400 -11559.4 -319.127 -50.263 -319.127 -12007.9 139.497 -59.4196 106.082 -12537.3 GPRESSURE: 1726400 575.566 -131.445 83.7203 -255.221 178.463 89.8823 3.04724 -17.5673 -648.404 PRESSAVG: 1726400 688.565 40.2753 185.278 40.2753 258.439 24.7892 175.064 -5.38591 -929.779 GPRESSAVG: 1726400 690.719 36.313 180.51 52.5183 254.399 34.8259 166.222 -16.3569 -929.51 ENERGY: 1726400 6388.9915 12332.8041 5056.6818 247.5368 -113328.4414 1220.5272 3.4684 0.0000 35315.6401 -52762.7916 309.4137 -88078.4317 -52569.9351 310.6028 -12034.8933 35.2081 456451.4302 5.7414 5.2026 SMD 1726500 -23.8168 -3.32213 -12.1555 0 -0 18.6565 PRESSURE: 1726500 -11484.9 -35.4328 -175.438 -35.4328 -12120.3 -88.9231 -172.089 -116.629 -12542.9 GPRESSURE: 1726500 769.94 -42.9002 -140.181 -161.381 205.495 -83.3648 -93.6569 -355.944 -763.473 PRESSAVG: 1726500 696.438 -41.3864 119.598 -41.3864 315.157 10.4766 115.417 -20.1239 -891.826 GPRESSAVG: 1726500 701.162 -46.2633 127.348 -46.3465 313.484 9.69114 123.913 -24.5725 -894.87 ENERGY: 1726500 6428.7878 12384.9963 5009.5409 251.5575 -113496.3721 1317.3860 2.2190 0.0000 35238.0057 -52863.8789 308.7335 -88101.8846 -52678.9791 310.7085 -12049.3975 70.6540 455205.0855 39.9232 39.9253 SMD 1726600 -23.8941 -3.3637 -12.1609 0 -0 18.9585 PRESSURE: 1726600 -11724.9 -299.065 195.099 -299.065 -12169.8 -59.7305 188.003 -82.3705 -13140.3 GPRESSURE: 1726600 851.332 -147.295 133.369 -143.914 360.021 19.4279 219.093 -127.76 -793.269 PRESSAVG: 1726600 704.67 5.99882 7.47262 5.99882 194.553 -84.3901 4.48313 -109.883 -984.75 GPRESSAVG: 1726600 706.765 10.2539 7.1692 5.88978 196.578 -74.0223 6.73054 -97.5517 -984.608 ENERGY: 1726600 6423.2395 12416.3224 5051.8915 281.9435 -113487.8794 1167.7065 3.9569 0.0000 35196.6122 -52946.2069 308.3708 -88142.8191 -52765.0800 309.9079 -12344.9631 139.3613 455413.8553 -28.5087 -27.0884 SMD 1726700 -23.7007 -3.20337 -11.9893 0 -0 6.96538 PRESSURE: 1726700 -10964.2 -141.039 245.165 -141.039 -11927.2 -196.665 243.242 -223.677 -12979.5 GPRESSURE: 1726700 1231.53 79.1994 184.066 86.8293 624.472 -190.141 188.274 -92.5806 -749.086 PRESSAVG: 1726700 722.257 -34.0764 137.712 -34.0764 268.05 -16.783 134.062 -41.3115 -1004.05 GPRESSAVG: 1726700 715.789 -31.3789 129.548 -32.7075 266.624 -27.8051 128.768 -37.9291 -998.998 ENERGY: 1726700 6457.5987 12372.8781 5012.6705 253.7170 -113642.8954 1510.9071 5.3872 0.0000 35116.3900 -52913.3468 307.6680 -88029.7368 -52729.9963 310.3487 -11956.9562 368.9720 454615.4434 -4.5807 -5.5284 SMD 1726800 -23.824 -3.08496 -12.178 0 -0 20.0125 PRESSURE: 1726800 -11539.6 16.8986 27.6863 16.8986 -12820.5 -153.376 29.1987 -177.437 -13766.4 GPRESSURE: 1726800 443.559 -19.0906 -85.3906 -121.491 -264.443 -30.6628 13.4099 13.1754 -1754.58 PRESSAVG: 1726800 887.931 -20.9593 82.5082 -20.9593 158.635 -45.9986 85.8678 -69.1596 -990.225 GPRESSAVG: 1726800 884.437 -13.0537 88.1794 -25.2397 151.951 -45.1065 76.6685 -78.0657 -995.389 ENERGY: 1726800 6490.2969 12343.2168 5040.9007 254.4290 -113560.7198 1220.4282 4.0551 0.0000 35289.9579 -52917.4352 309.1887 -88207.3930 -52738.3045 310.4795 -12708.8221 -525.1545 456335.8434 18.7804 13.6665 SMD 1726900 -23.928 -3.82094 -12.9734 0 -0 75.2042 PRESSURE: 1726900 -11194 -74.9897 -107.932 -74.9897 -11743.7 112.054 -113.201 84.7806 -13038.4 GPRESSURE: 1726900 1258.19 155.973 -37.7708 -81.9897 680.267 130.596 -114.67 245.066 -696.419 PRESSAVG: 1726900 888.342 -0.699911 80.9097 -0.699911 220.497 -133.638 78.0606 -159.991 -1057.65 GPRESSAVG: 1726900 893.926 -15.5293 81.6615 2.46712 227.54 -133.6 86.4479 -154.83 -1059.07 ENERGY: 1726900 6449.4337 12149.2934 5095.6252 243.7125 -113590.6734 1391.3556 3.7243 0.0000 35342.1799 -52915.3488 309.6462 -88257.5287 -52733.8110 310.1181 -11992.0558 414.0139 454894.0394 17.0636 20.7975 SMD 1727000 -23.5048 -3.61319 -13.1608 0 -0 88.1527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1727000 -11232.2 -306.221 199.453 -306.221 -11600.4 -104.574 196.851 -126.199 -13032.5 GPRESSURE: 1727000 831.552 -312.514 199.623 -167.743 374.175 4.96169 44.4108 -135.056 -869.984 PRESSAVG: 1727000 776.195 94.561 150.318 94.561 190.202 -67.3849 151.065 -89.6427 -1018.58 GPRESSAVG: 1727000 778.986 106.616 154.168 83.6108 188.769 -62.1598 146.026 -91.3081 -1013.72 TIMING: 1727000 CPU: 40190.5, 0.0233085/step Wall: 40190.5, 0.0233085/step, 27.6659 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1727000 6389.9837 12190.3296 5052.3917 240.9524 -113286.0046 1189.9768 2.4741 0.0000 35342.5788 -52877.3175 309.6497 -88219.8963 -52700.0351 309.7493 -11955.0308 111.9143 454556.0868 -17.3937 -15.3204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1727000 WRITING COORDINATES TO DCD FILE AT STEP 1727000 WRITING COORDINATES TO RESTART FILE AT STEP 1727000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1727000 FINISHED WRITING RESTART VELOCITIES SMD 1727100 -23.9343 -3.07047 -13.2043 0 -0 91.1048 PRESSURE: 1727100 -11790 -31.366 139.818 -31.366 -11680.6 -7.77614 133.55 -23.2277 -13486.5 GPRESSURE: 1727100 667.715 -13.2027 50.3791 -255.694 328.831 74.7464 -28.5346 -76.2038 -1259.12 PRESSAVG: 1727100 781.055 45.3538 162.11 45.3538 207.838 2.43031 159.762 -13.5834 -1087.87 GPRESSAVG: 1727100 784.151 43.4106 153.708 58.8155 211.659 -11.6384 155.657 -23.8263 -1096.19 ENERGY: 1727100 6451.8730 12224.8740 5055.8898 266.2895 -113130.7879 1117.3125 1.7602 0.0000 35161.4072 -52851.3816 308.0624 -88012.7888 -52664.3161 309.1911 -12319.0281 -87.5258 454726.2766 -32.9909 -33.4591 SMD 1727200 -24.5276 -3.34679 -13.3795 0 -0 103.211 PRESSURE: 1727200 -11541.4 143.85 131.956 143.85 -11642.8 -214.349 118.3 -226.195 -13222.8 GPRESSURE: 1727200 961.543 54.825 -51.0039 -57.5226 831.877 -144.394 39.8556 -53.7462 -979.045 PRESSAVG: 1727200 835.385 13.6934 60.809 13.6934 206.046 -98.7754 50.7807 -110.169 -985.029 GPRESSAVG: 1727200 832.548 13.0629 64.5849 4.00353 217.46 -90.6557 59.3627 -100.894 -988.541 ENERGY: 1727200 6421.1300 12195.3047 5038.8188 247.5118 -113620.0192 1477.8166 1.0430 0.0000 35416.7777 -52821.6166 310.2998 -88238.3943 -52631.0993 309.9981 -12135.6667 271.4582 455171.1109 18.8006 20.4890 SMD 1727300 -24.7377 -3.54724 -13.4811 0 -0 110.198 PRESSURE: 1727300 -11635.3 75.8057 73.237 75.8057 -12409.7 -160.605 73.049 -178.403 -13702.9 GPRESSURE: 1727300 391.566 -84.2673 4.8537 73.8256 -117.695 -64.7245 -169.748 -128.283 -1522.17 PRESSAVG: 1727300 734.952 3.85784 74.902 3.85784 350.171 -69.723 70.8049 -83.6056 -1053.25 GPRESSAVG: 1727300 722.728 -3.18856 77.0131 14.9629 340.874 -64.2987 79.8892 -88.4652 -1048.61 ENERGY: 1727300 6374.2916 12389.0339 5005.4166 261.9202 -113364.5480 1158.6458 1.7853 0.0000 35425.2438 -52748.2108 310.3740 -88173.4547 -52556.3634 310.8312 -12582.6290 -416.1004 455212.7645 10.6250 4.9966 SMD 1727400 -24.6268 -3.19232 -13.2669 0 -0 95.249 PRESSURE: 1727400 -11593.7 -31.0882 602.982 -31.0882 -11664 -155.453 608.038 -169.675 -13121 GPRESSURE: 1727400 756.468 195.666 179.06 61.1347 891.407 -101.337 52.4239 -172.726 -885.819 PRESSAVG: 1727400 727.96 -10.9776 139.707 -10.9776 356.458 -119.094 140.466 -133.027 -1019.53 GPRESSAVG: 1727400 729.806 -5.88906 150.424 -17.4247 361.39 -119.797 122.825 -125.394 -1026.55 ENERGY: 1727400 6437.1782 12188.9544 5004.5908 252.0425 -113267.0680 1306.6739 2.6389 0.0000 35295.9226 -52779.0668 309.2409 -88074.9894 -52592.4837 310.6672 -12126.2112 254.0184 455000.9340 21.6296 21.5501 SMD 1727500 -24.7593 -3.17801 -12.9865 0 -0 75.6946 PRESSURE: 1727500 -11145.2 -291.971 382.61 -291.971 -11570.4 -373.131 383.98 -392.668 -12824.3 GPRESSURE: 1727500 1159.23 -95.9744 147.878 -58.0563 609.519 -281.621 76.7046 -286.509 -592.699 PRESSAVG: 1727500 676.201 -5.91317 119.084 -5.91317 314.949 -182.865 125.197 -199.471 -1003.32 GPRESSAVG: 1727500 680.028 -4.07636 104.919 7.01763 310.15 -184.634 129.488 -206.174 -991.785 ENERGY: 1727500 6441.7173 12326.2199 5031.2667 250.9581 -113614.5428 1404.1935 2.5915 0.0000 35381.1072 -52776.4887 309.9873 -88157.5960 -52593.8525 309.6957 -11846.6197 392.0160 455078.7343 -4.0566 -0.5359 SMD 1727600 -24.2892 -3.56498 -12.4809 0 -0 40.4975 PRESSURE: 1727600 -11072.1 -417.835 -39.5307 -417.835 -11754.2 -322.415 -36.5511 -339.997 -12491.1 GPRESSURE: 1727600 835.705 42.6418 -32.5468 -121.577 521.722 -269.283 -73.6881 -211.868 -713.621 PRESSAVG: 1727600 661.676 -116.605 35.1039 -116.605 321.499 -186.645 39.7004 -206.496 -945.64 GPRESSAVG: 1727600 656.971 -113.246 49.0224 -119.606 318.114 -193.22 46.9192 -202.508 -955.035 ENERGY: 1727600 6457.6039 12054.6295 4970.6405 247.2316 -113218.5628 1345.7121 2.0471 0.0000 35268.1063 -52872.5918 308.9972 -88140.6981 -52686.5481 309.1802 -11772.4894 214.6019 455881.5065 12.5114 6.6835 SMD 1727700 -23.8915 -4.06625 -12.6072 0 -0 49.2054 PRESSURE: 1727700 -12136 -426.519 207.797 -426.519 -12015.1 -248.711 204.482 -264.705 -12908.5 GPRESSURE: 1727700 432.478 -248.182 -22.5212 -338.851 367.044 -204.422 -80.1301 -192.366 -1218.15 PRESSAVG: 1727700 633.11 -15.4035 72.2701 -15.4035 268.673 -158.379 70.8025 -177.337 -867.604 GPRESSAVG: 1727700 647.838 -17.1113 68.5836 -23.9769 270.179 -159.033 67.3908 -176.968 -863.489 ENERGY: 1727700 6511.3715 12117.3808 5080.5651 236.0228 -113505.2862 1324.8157 1.7872 0.0000 35343.6620 -52889.6810 309.6592 -88233.3431 -52712.4682 308.9108 -12353.2097 -139.5436 455907.4765 11.3929 18.1763 SMD 1727800 -23.7523 -4.63998 -12.1547 0 -0 17.6971 PRESSURE: 1727800 -11532.4 -85.9446 29.4549 -85.9446 -12269.7 -207.594 27.095 -225.081 -12745.4 GPRESSURE: 1727800 978.166 -74.0626 -90.2046 -101.697 149.588 -147.958 15.0721 -190.745 -1000.89 PRESSAVG: 1727800 730.398 -95.5723 134.833 -95.5723 223.718 -86.2919 131.111 -102.96 -935.194 GPRESSAVG: 1727800 727.899 -91.1667 127.329 -94.2825 225.438 -84.5453 132.916 -105.559 -931.477 ENERGY: 1727800 6412.7039 12270.6988 5014.0894 230.7155 -113354.4305 1332.6445 2.3563 0.0000 35255.1171 -52836.1050 308.8834 -88091.2220 -52642.3711 309.6485 -12182.4994 42.2878 456587.5924 6.3076 7.2867 SMD 1727900 -23.6558 -4.95625 -12.1469 0 -0 17.0873 PRESSURE: 1727900 -11824.7 47.5418 142.823 47.5418 -11755.8 -22.0143 130.296 -45.3368 -12783.3 GPRESSURE: 1727900 766.935 -82.3277 110.286 4.11841 566.215 -89.8964 105.424 -9.61919 -894.088 PRESSAVG: 1727900 803.766 4.53417 77.4594 4.53417 143.887 -39.8536 70.1149 -60.3069 -1000.66 GPRESSAVG: 1727900 803.487 -3.50167 86.1189 2.07158 137.079 -49.3575 68.6741 -63.1762 -1008.43 ENERGY: 1727900 6376.5752 12329.4954 5005.2221 233.8880 -113420.4423 1393.6266 2.7451 0.0000 35139.3043 -52939.5855 307.8687 -88078.8898 -52756.8408 309.6080 -12121.2719 146.3539 455772.3588 -17.6691 -22.6211 SMD 1728000 -23.2786 -5.20349 -12.3814 0 -0 33.3113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1728000 -11751.6 -6.36797 155.907 -6.36797 -12314.2 -173.621 158.291 -196.59 -12930 GPRESSURE: 1728000 689.36 87.4642 121.387 167.041 133.884 -225.768 -0.425681 -67.7752 -1029.98 PRESSAVG: 1728000 806.84 8.76525 139.708 8.76525 238.728 -162.071 134.052 -184.154 -1021.4 GPRESSAVG: 1728000 810.063 13.7759 135.047 14.4002 240.302 -143.645 126.602 -183.411 -1006.33 TIMING: 1728000 CPU: 40214, 0.0234397/step Wall: 40214, 0.0234397/step, 27.8151 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1728000 6358.2989 12228.5728 4982.0697 243.7900 -113282.1314 1306.0254 1.9507 0.0000 35263.3549 -52898.0689 308.9556 -88161.4238 -52706.6732 309.4176 -12331.9318 -68.9110 456325.0688 8.0570 14.6770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1728000 WRITING COORDINATES TO DCD FILE AT STEP 1728000 WRITING COORDINATES TO RESTART FILE AT STEP 1728000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1728000 FINISHED WRITING RESTART VELOCITIES SMD 1728100 -23.2569 -4.82291 -12.5087 0 -0 42.0856 PRESSURE: 1728100 -11672 -197.091 102.654 -197.091 -12093.3 -107.945 117.198 -116.116 -12857.4 GPRESSURE: 1728100 603.691 55.5805 45.2915 -49.2647 203.776 -15.1108 180.792 -186.112 -1028.37 PRESSAVG: 1728100 804.686 6.76273 133.081 6.76273 269.134 -57.1703 146.747 -70.1978 -1060.49 GPRESSAVG: 1728100 799.011 11.6988 129.688 17.7932 272.619 -57.1861 151.065 -71.8856 -1061.34 ENERGY: 1728100 6417.7165 12477.3854 4976.4010 242.7456 -113307.4064 1216.0182 1.0879 0.0000 35118.4435 -52857.6082 307.6860 -87976.0517 -52669.0908 309.9754 -12207.5765 -73.6329 456837.3249 4.4425 3.4300 SMD 1728200 -23.2843 -4.23411 -12.243 0 -0 23.5548 PRESSURE: 1728200 -11698.9 -127.789 162.925 -127.789 -12340.5 -110.053 156.712 -117.3 -12938.8 GPRESSURE: 1728200 718.708 -213.686 57.8949 -29.9709 -26.0962 -187.487 -34.4846 -66.1048 -904.936 PRESSAVG: 1728200 753.59 13.617 59.418 13.617 309.307 -34.9972 64.0543 -43.6853 -1097.3 GPRESSAVG: 1728200 747.329 8.16947 54.5352 -1.11544 300.228 -44.5359 60.2851 -42.8818 -1100.42 ENERGY: 1728200 6439.9939 12273.4594 5047.0832 253.0663 -113355.4481 1253.4937 1.1651 0.0000 35231.3693 -52855.8171 308.6753 -88087.1864 -52677.8372 309.9598 -12326.0777 -70.7747 456741.4278 -11.4668 -17.6206 LDB: ============= START OF LOAD BALANCING ============== 40263 LDB: ============== END OF LOAD BALANCING =============== 40263 SMD 1728300 -23.8359 -3.90281 -11.9307 0 -0 1.78408 PRESSURE: 1728300 -11558.8 164.662 153.174 164.662 -11602.3 117.301 154.355 102.41 -12774.2 GPRESSURE: 1728300 817.581 308.993 55.2309 257.639 447.031 44.1103 32.3169 35.4292 -550.183 PRESSAVG: 1728300 738.39 -7.18051 163.685 -7.18051 218.804 -33.9166 161.595 -43.3349 -902.979 GPRESSAVG: 1728300 743.549 -13.3748 158.754 -2.90001 214.57 -42.1023 172.779 -42.5822 -909.654 ENERGY: 1728300 6429.6755 12238.6939 4970.1049 226.8084 -113094.2713 1028.9701 1.4331 0.0000 35389.5626 -52809.0228 310.0613 -88198.5854 -52622.6809 310.2974 -11978.4428 238.1430 457352.8010 18.0715 16.1553 LDB: ============= START OF LOAD BALANCING ============== 40265.3 LDB: TIME 40265.3 LOAD: AVG 1.53765 MAX 1.58632 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25442 LDB: TIME 40265.3 LOAD: AVG 1.53765 MAX 1.58632 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25442 LDB: ============== END OF LOAD BALANCING =============== 40265.3 SMD 1728400 -24.1401 -3.47226 -12.0184 0 -0 7.81051 PRESSURE: 1728400 -12015.4 -517.464 -23.9023 -517.464 -11355.3 9.47001 -27.1036 -8.74901 -12479.3 GPRESSURE: 1728400 175.26 -305.319 39.119 -160.143 464.496 -177.575 -122.755 161.391 -620.99 PRESSAVG: 1728400 714.057 -55.3388 29.7813 -55.3388 170.664 23.3958 29.3252 3.57409 -979.284 GPRESSAVG: 1728400 716.504 -40.295 38.9502 -57.3938 173.25 28.5917 30.1374 0.81636 -978.342 ENERGY: 1728400 6416.9929 12307.0901 4974.2874 250.7606 -113163.6391 1152.1568 4.1607 0.0000 35212.2819 -52845.9087 308.5081 -88058.1906 -52654.8123 309.4795 -11950.0140 6.2554 456780.1893 -31.5209 -29.5293 SMD 1728500 -23.9555 -3.30693 -12.0707 0 -0 11.3755 PRESSURE: 1728500 -11305.8 -217.919 328.208 -217.919 -11962.8 152.458 331.22 142.692 -12920.5 GPRESSURE: 1728500 846.388 -30.3265 150.843 -25.8974 -152.303 96.7713 269.196 32.3001 -939.546 PRESSAVG: 1728500 745.394 -71.9437 99.199 -71.9437 170.796 -44.0851 98.8637 -60.738 -878.498 GPRESSAVG: 1728500 742.452 -78.609 88.431 -68.9502 174.181 -38.128 94.446 -58.4992 -875.01 ENERGY: 1728500 6424.1073 12318.6723 4983.5663 233.8002 -112907.6504 1012.6741 2.7628 0.0000 35022.5224 -52909.5450 306.8456 -87932.0674 -52726.2394 309.1384 -12063.0235 -81.8202 457559.2837 12.5638 13.8743 SMD 1728600 -23.9213 -3.6496 -12.1928 0 -0 19.7868 PRESSURE: 1728600 -11357.9 -53.2643 -78.4497 -53.2643 -12340.1 384.371 -72.1166 372.703 -13566.3 GPRESSURE: 1728600 585.009 14.7955 -289.993 18.0579 -238.36 170.093 -216.613 256.752 -1489.85 PRESSAVG: 1728600 791.687 88.1163 68.0067 88.1163 255.241 7.46993 72.6774 0.062649 -1121 GPRESSAVG: 1728600 788.736 84.502 77.1257 78.1198 265.631 11.469 72.3684 3.94703 -1118.81 ENERGY: 1728600 6437.1794 12201.2232 4899.3376 243.6196 -113077.0903 1131.3820 2.3808 0.0000 35242.9350 -52919.0328 308.7767 -88161.9677 -52731.9840 309.2911 -12421.4269 -381.0659 456992.9334 -24.6892 -21.4823 SMD 1728700 -23.721 -3.95906 -12.2639 0 -0 24.6551 PRESSURE: 1728700 -11146.1 239.806 -10.2208 239.806 -11624.6 13.434 -8.63604 4.6725 -13346.7 GPRESSURE: 1728700 623.631 221.023 -93.502 134.484 508.75 111.803 -223.483 -71.792 -1271.12 PRESSAVG: 1728700 805.621 66.3527 -29.1721 66.3527 353.619 -52.81 -27.9331 -61.3814 -1184.21 GPRESSAVG: 1728700 805.257 66.1181 -25.0174 76.0141 346.12 -61.9779 -30.0882 -59.2098 -1180.21 ENERGY: 1728700 6342.4133 12302.0403 4939.8659 256.3769 -113226.4021 1030.3505 2.2014 0.0000 35419.0659 -52934.0879 310.3198 -88353.1538 -52751.5603 309.5208 -12039.1272 -46.2473 455859.5760 -8.3228 -9.6094 SMD 1728800 -23.8511 -3.96053 -11.8954 0 0 -1.01478 PRESSURE: 1728800 -11320.2 89.2565 286.254 89.2565 -11711.4 -144.93 294.116 -149.007 -13284.4 GPRESSURE: 1728800 983.427 -144.855 210.538 203.424 577.003 81.4362 23.7144 55.3215 -1024.92 PRESSAVG: 1728800 831.623 127.634 -27.2376 127.634 278.596 -4.92956 -21.2427 -11.6752 -1152.49 GPRESSAVG: 1728800 835.881 114.963 -39.1508 116.095 285.826 9.09256 -13.2669 -22.6047 -1153.16 ENERGY: 1728800 6420.6799 12204.2482 4957.5102 259.6082 -113601.2258 1419.2456 1.2111 0.0000 35400.0307 -52938.6920 310.1531 -88338.7227 -52751.6921 310.0331 -12105.2991 178.5016 455814.7414 -14.0895 -10.4846 SMD 1728900 -24.1207 -4.05512 -11.9961 0 -0 5.91587 PRESSURE: 1728900 -11675.6 114.03 -168.978 114.03 -12409.5 -2.57254 -172.713 -6.09152 -13056.8 GPRESSURE: 1728900 489.606 91.1236 54.2499 137.083 5.62175 4.5823 -140.013 18.2893 -870.307 PRESSAVG: 1728900 785.049 85.7399 3.57911 85.7399 263.312 33.2031 6.27968 28.2554 -1083.13 GPRESSAVG: 1728900 784.454 99.02 18.949 92.2149 255.39 22.7427 2.94906 40.7646 -1092.15 ENERGY: 1728900 6388.2742 12201.9666 5007.2162 252.8996 -113020.9509 1062.4250 1.9009 0.0000 35171.5906 -52934.6778 308.1516 -88106.2684 -52744.9895 309.5608 -12380.6143 -125.0265 456223.2022 -11.5899 -17.4347 SMD 1729000 -23.8656 -4.25668 -12.4485 0 -0 37.278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1729000 -11386.9 506.37 59.9817 506.37 -11751.2 -130.439 52.9624 -136.118 -13024.8 GPRESSURE: 1729000 912.756 220.025 117.73 244.254 831.93 -248.201 144.947 -261.251 -751.271 PRESSAVG: 1729000 591.746 130.359 -15.7331 130.359 414.841 -23.672 -22.0393 -29.3159 -1010.77 GPRESSAVG: 1729000 591.267 133.209 -23.0915 122.298 423.984 -23.8007 -27.2321 -39.7706 -1011.44 TIMING: 1729000 CPU: 40237.3, 0.0232913/step Wall: 40237.3, 0.0232913/step, 27.6325 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1729000 6264.1326 12264.8971 5010.4874 252.7020 -113453.6255 1376.5771 3.6160 0.0000 35279.8226 -53001.3906 309.0999 -88281.2132 -52807.9938 309.0032 -12054.3107 331.1384 456028.9756 -1.3937 1.2709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1729000 WRITING COORDINATES TO DCD FILE AT STEP 1729000 WRITING COORDINATES TO RESTART FILE AT STEP 1729000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1729000 FINISHED WRITING RESTART VELOCITIES SMD 1729100 -24.2565 -4.16904 -12.531 0 -0 42.9371 PRESSURE: 1729100 -11178.4 517.908 -156.212 517.908 -11690.3 81.306 -156.833 65.9901 -12864.7 GPRESSURE: 1729100 1023.12 182.996 -86.6437 241.036 673.125 -81.175 -136.803 149.194 -904.411 PRESSAVG: 1729100 814.266 180.113 -59.5433 180.113 318.224 -49.5141 -64.0085 -61.6851 -1188.83 GPRESSAVG: 1729100 816.478 177.864 -49.3143 181.6 306.663 -56.9413 -75.2626 -48.3667 -1181.56 ENERGY: 1729100 6465.3095 12255.4305 4947.3795 276.6410 -113405.5572 1268.8130 3.0322 0.0000 35137.6242 -53051.3273 307.8540 -88188.9515 -52864.4556 309.1486 -11911.1087 263.9436 456339.6883 -18.7800 -19.4733 SMD 1729200 -24.4203 -3.69651 -12.2991 0 -0 26.7529 PRESSURE: 1729200 -11267.3 103.916 -272.454 103.916 -11511 370.76 -280.457 367.488 -12896.4 GPRESSURE: 1729200 964.052 240.957 -16.0009 -25.6828 640.37 268.086 28.0458 207.801 -982.25 PRESSAVG: 1729200 766.256 95.7021 -58.569 95.7021 386.76 -22.7217 -61.4226 -30.9917 -1101.29 GPRESSAVG: 1729200 761.852 92.1329 -59.1775 92.3955 393.167 -15.8506 -48.3922 -30.6623 -1104.67 ENERGY: 1729200 6452.1638 12235.3528 4955.3469 252.5557 -113513.8373 1257.4388 1.8754 0.0000 35260.2713 -53098.8324 308.9286 -88359.1037 -52921.7055 309.6600 -11891.5839 207.3907 455626.0177 17.2417 16.7823 SMD 1729300 -24.5752 -3.26766 -12.3993 0 -0 33.6492 PRESSURE: 1729300 -11535.7 92.0843 -7.11332 92.0843 -11721.3 10.0422 -31.6231 8.55362 -13257.9 GPRESSURE: 1729300 848.614 156.689 128.008 150.826 184.375 22.3398 160.505 -6.57183 -1147.49 PRESSAVG: 1729300 778.279 -30.8183 22.0884 -30.8183 278.56 121.544 1.70063 119.412 -1026.21 GPRESSAVG: 1729300 785.201 -28.4791 14.4104 -29.8159 283.328 124.042 -2.16988 112.24 -1027.41 ENERGY: 1729300 6393.8917 12256.8025 4947.3890 247.3295 -113476.2441 1250.6648 2.0736 0.0000 35203.1991 -53174.8940 308.4285 -88378.0931 -52986.5407 309.9988 -12171.6211 -38.1665 455174.0108 10.2101 13.7052 SMD 1729400 -24.5216 -2.98441 -12.2679 0 -0 24.4492 PRESSURE: 1729400 -11627.6 272.743 -138.367 272.743 -12130 71.7071 -149.136 73.7673 -13641.2 GPRESSURE: 1729400 756.41 237.376 -75.998 235.841 307.792 77.9126 -50.2624 138.126 -1650.02 PRESSAVG: 1729400 838.465 80.5024 15.2539 80.5024 318.009 8.56903 -4.0582 8.55303 -1160.77 GPRESSAVG: 1729400 829.401 77.9479 17.2817 87.3262 315.986 10.3312 1.8244 -2.0386 -1152.26 ENERGY: 1729400 6467.4823 12220.2992 4943.4074 222.9340 -113476.5338 1313.1915 0.8471 0.0000 35117.2446 -53191.1277 307.6755 -88308.3723 -53005.5031 308.7328 -12466.2720 -195.2716 456579.3722 -1.4300 -2.2897 SMD 1729500 -24.1396 -2.99205 -12.7048 0 -0 54.736 PRESSURE: 1729500 -11424.9 -60.9151 -131.079 -60.9151 -12055.8 255.283 -140.891 266.812 -13264 GPRESSURE: 1729500 938.1 -15.7438 -38.0649 -2.3214 139.667 71.5965 19.3119 175.931 -1096.17 PRESSAVG: 1729500 842.542 56.4271 27.9737 56.4271 406.165 25.5398 16.2371 31.1398 -1134.07 GPRESSAVG: 1729500 845.484 55.4681 28.2663 66.7202 396.742 20.711 19.6097 39.4421 -1132.52 ENERGY: 1729500 6437.0306 12332.7391 4948.0373 253.9234 -113338.7073 1090.8248 1.2277 0.0000 35069.7044 -53205.2200 307.2589 -88274.9244 -53018.1224 307.9609 -12248.2715 -6.1352 457749.1426 38.2110 36.5701 SMD 1729600 -24.0997 -3.52758 -12.6228 0 -0 48.972 PRESSURE: 1729600 -11157.1 -99.9684 78.1565 -99.9684 -12165.7 15.7655 64.4333 18.8141 -13703.9 GPRESSURE: 1729600 977.118 -82.4936 201.738 -44.9176 348.768 9.56556 -145.685 -155.191 -1157.41 PRESSAVG: 1729600 822.661 83.3914 47.6243 83.3914 360.853 44.0044 36.1983 51.8167 -1075.49 GPRESSAVG: 1729600 818.828 82.3565 58.0966 77.9087 366.748 45.1394 42.6226 46.654 -1071.88 ENERGY: 1729600 6421.7835 12076.4885 4949.0010 249.7106 -113647.4983 1511.3373 2.5265 0.0000 35196.7227 -53239.9283 308.3718 -88436.6509 -53049.5524 308.6595 -12342.2317 56.1586 456861.9299 36.0096 37.8999 SMD 1729700 -24.2788 -3.46289 -12.7661 0 -0 58.8525 PRESSURE: 1729700 -11243.8 -36.9746 -223.902 -36.9746 -11958.1 48.7834 -235.717 45.7199 -13218.9 GPRESSURE: 1729700 781.287 -119.412 -97.6674 28.9406 310.092 -5.17079 -134.629 79.0751 -1087.1 PRESSAVG: 1729700 753.166 21.1883 46.7791 21.1883 462.122 22.9401 31.9571 23.6468 -1275.57 GPRESSAVG: 1729700 753.911 23.2557 35.0254 7.29107 465.876 30.5514 24.822 21.0458 -1287.81 ENERGY: 1729700 6403.8982 12163.5663 4963.2978 259.0563 -113403.7692 1294.2598 1.7030 0.0000 34939.7001 -53378.2877 306.1199 -88317.9878 -53199.7204 307.9689 -12140.2674 1.4248 457228.6954 -20.0948 -22.6733 SMD 1729800 -24.2525 -3.40733 -12.272 0 -0 24.4572 PRESSURE: 1729800 -11837.1 -96.1744 182.459 -96.1744 -11795 -51.2144 174.156 -53.5662 -13093.1 GPRESSURE: 1729800 694.957 138.524 146.721 32.7049 609.344 42.1022 173.917 -187.899 -660.613 PRESSAVG: 1729800 724.416 -52.9344 86.7398 -52.9344 446.47 -25.5752 77.9898 -30.0534 -1185.14 GPRESSAVG: 1729800 732.584 -59.8335 92.4036 -39.5205 446.879 -29.3272 77.4316 -28.0247 -1188.08 ENERGY: 1729800 6355.5267 12198.2001 4983.7919 270.8757 -113665.7571 1460.3592 1.4114 0.0000 35175.3939 -53220.1982 308.1849 -88395.5921 -53036.0960 307.7192 -12241.7380 214.5629 455641.8304 -4.7530 -2.8714 SMD 1729900 -23.7558 -3.12649 -12.1744 0 -0 17.6088 PRESSURE: 1729900 -11611.1 -27.1782 157.955 -27.1782 -12081.7 178.956 150.245 178.037 -13321.1 GPRESSURE: 1729900 809.404 -27.3332 254.955 -86.9844 251.031 -10.5294 48.4154 109.899 -974.466 PRESSAVG: 1729900 651.618 39.3997 77.9415 39.3997 436.484 -39.611 68.2466 -42.7059 -1069.92 GPRESSAVG: 1729900 650.914 48.3039 73.1767 34.1567 430.735 -46.4736 70.8922 -27.7123 -1062.95 ENERGY: 1729900 6403.4558 12228.6182 4989.1333 269.7142 -113372.9681 1277.8577 1.3298 0.0000 34998.6573 -53204.2019 306.6365 -88202.8591 -53014.9741 308.5951 -12337.9568 28.6562 456174.9737 6.0602 6.2317 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1730000 -23.388 -3.29357 -12.1231 0 -0 13.9748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1730000 -11117 -47.2621 -152.509 -47.2621 -11108.7 382.569 -163.671 383.753 -12956.8 GPRESSURE: 1730000 1219.57 7.65021 -107.025 -10.2284 980.803 313.715 -162.377 147.331 -758.802 PRESSAVG: 1730000 695.85 36.0709 -41.3329 36.0709 368.534 2.88046 -49.955 7.09568 -1131.23 GPRESSAVG: 1730000 697.189 29.798 -41.269 26.8331 372.929 2.21589 -55.6491 3.62392 -1137.67 TIMING: 1730000 CPU: 40260.6, 0.0233719/step Wall: 40260.6, 0.0233719/step, 27.7217 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730000 6315.8640 12247.3423 4965.2666 248.6627 -113779.5538 1509.5019 0.8585 0.0000 35264.6135 -53227.4442 308.9666 -88492.0577 -53039.3820 308.7650 -11727.4831 480.5253 455464.4052 -22.2813 -22.5187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1730000 WRITING COORDINATES TO DCD FILE AT STEP 1730000 WRITING COORDINATES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART VELOCITIES SMD 1730100 -24.3437 -4.02221 -12.6317 0 -0 49.2432 PRESSURE: 1730100 -11973.4 209.853 31.3827 209.853 -12089.9 134.269 16.6005 137.446 -13799.1 GPRESSURE: 1730100 358.586 263.916 51.7198 186.76 248.558 -75.7366 -139.149 97.1765 -1520.06 PRESSAVG: 1730100 739.089 49.8323 -44.9721 49.8323 405.577 -9.4834 -57.4045 -7.61689 -1153.4 GPRESSAVG: 1730100 731.016 62.7989 -41.6286 56.108 409.547 -11.405 -61.3161 -6.36195 -1150.25 ENERGY: 1730100 6441.5742 12166.3840 4985.6706 252.1504 -113334.5729 1184.4155 0.8714 0.0000 35043.4994 -53260.0073 307.0293 -88303.5067 -53076.9558 308.5395 -12620.8260 -304.3057 456100.9803 -2.9126 -3.2296 SMD 1730200 -24.872 -3.96581 -13.1129 0 -0 82.6044 PRESSURE: 1730200 -11621.9 146.228 -109.339 146.228 -12076.6 299.683 -126.003 301.932 -13282.9 GPRESSURE: 1730200 672.244 118.913 -210.975 273.263 581.097 43.6748 -121.203 126.161 -1051.34 PRESSAVG: 1730200 688.912 38.8318 -95.474 38.8318 418.92 -23.4154 -110.318 -18.3565 -1031.41 GPRESSAVG: 1730200 690.468 28.6548 -104.555 35.5161 423.785 -12.8066 -94.9726 -32.7657 -1038.14 ENERGY: 1730200 6396.4885 12272.7037 5009.1443 238.0336 -113325.8445 1305.0883 0.7998 0.0000 34855.1305 -53248.4557 305.3790 -88103.5862 -53064.0390 308.0923 -12327.1265 67.3326 456533.6730 25.4747 25.3712 SMD 1730300 -24.9405 -3.70054 -13.2181 0 -0 89.8447 PRESSURE: 1730300 -11392 -22.4636 52.687 -22.4636 -11804.7 -308.332 28.6445 -310.63 -13300.1 GPRESSURE: 1730300 658.614 -163.641 77.7147 27.3728 429.103 -202.903 -52.3599 -154.312 -1345.68 PRESSAVG: 1730300 737.613 39.1135 13.3258 39.1135 321.273 75.4331 -5.26438 74.2481 -1148.49 GPRESSAVG: 1730300 734.325 37.2673 19.1771 46.1586 309.602 67.6321 -6.75691 86.3174 -1146.6 ENERGY: 1730300 6416.5841 12187.6639 5030.2911 248.9089 -113471.3632 1242.2402 1.1886 0.0000 35066.1889 -53278.2976 307.2281 -88344.4865 -53085.3405 307.8671 -12165.5809 -85.9872 457003.4462 -29.8690 -34.2227 SMD 1730400 -24.4226 -3.27175 -12.9939 0 -0 74.1992 PRESSURE: 1730400 -11193.2 -153.381 -9.39274 -153.381 -11808.4 -308.684 -30.4307 -302.477 -13294.1 GPRESSURE: 1730400 828.497 -73.5535 -17.7576 114.884 289.056 -87.578 -3.43217 -207.508 -1324.58 PRESSAVG: 1730400 743.288 105.616 -85.1972 105.616 348.075 -90.6122 -111.364 -89.7739 -1116.22 GPRESSAVG: 1730400 748.319 106.841 -88.8097 105.811 345.174 -89.6119 -118.68 -90.8016 -1105.97 ENERGY: 1730400 6371.1383 12107.3595 5013.6365 229.2181 -113335.1328 1172.2794 1.1263 0.0000 35146.1204 -53294.2544 307.9284 -88440.3748 -53103.5145 307.6081 -12098.5651 -69.0080 457274.0738 -8.2850 -4.1593 SMD 1730500 -23.8898 -3.45454 -12.8712 0 -0 65.5997 PRESSURE: 1730500 -11357.8 209.632 236.16 209.632 -11592.3 9.8869 226.05 19.5653 -13340.5 GPRESSURE: 1730500 1026.82 159.781 -16.1707 28.2017 710.688 -80.7338 17.5401 110.823 -1199.2 PRESSAVG: 1730500 852.471 87.1408 -47.4841 87.1408 330.338 -39.9051 -61.6494 -35.2103 -1263.36 GPRESSAVG: 1730500 855.249 90.2461 -38.5935 76.5746 342.339 -37.8801 -70.1051 -44.3333 -1267.99 ENERGY: 1730500 6419.0394 12222.6592 4999.2153 247.8986 -113525.4466 1397.1146 0.8659 0.0000 34927.4436 -53311.2100 306.0125 -88238.6536 -53134.3737 307.9596 -12096.8835 179.4369 456559.0382 -26.8513 -23.4681 SMD 1730600 -23.8754 -3.74157 -12.8112 0 -0 61.3615 PRESSURE: 1730600 -11439.5 267.457 -152.466 267.457 -11665.7 109.237 -157.978 101.641 -13531.1 GPRESSURE: 1730600 974.452 310.192 -268.111 89.595 550.552 14.6914 -238.457 -57.4606 -1231.78 PRESSAVG: 1730600 822.501 138.532 -10.2641 138.532 482.278 -33.5879 -20.8777 -32.9323 -1298.4 GPRESSAVG: 1730600 817.347 142.53 -9.81169 143.145 477.466 -30.0892 -12.2264 -21.2326 -1303.47 ENERGY: 1730600 6354.5816 12334.7783 4978.6883 238.5694 -113821.3705 1508.5519 1.0756 0.0000 35197.8705 -53207.2550 308.3819 -88405.1254 -53026.0282 307.8041 -12212.1125 97.7425 455713.5957 2.1271 -2.8871 SMD 1730700 -24.187 -3.4783 -12.4061 0 -0 33.1492 PRESSURE: 1730700 -11852.9 22.2013 -191.287 22.2013 -11913.8 24.4943 -198.026 5.71826 -13901.7 GPRESSURE: 1730700 461.327 -46.5675 -229.898 30.4509 215.756 -30.8716 31.369 -85.6274 -1609.89 PRESSAVG: 1730700 832.055 147.516 -68.6561 147.516 476.814 -47.4548 -75.7824 -60.8177 -1265.09 GPRESSAVG: 1730700 837.213 148.63 -71.675 148.569 473.303 -52.1685 -69.2904 -69.3963 -1256.27 ENERGY: 1730700 6377.3087 12120.9084 4980.2453 236.9000 -113239.8599 1024.8027 1.3992 0.0000 35223.1390 -53275.1566 308.6032 -88498.2956 -53084.6204 309.0236 -12556.1143 -310.9360 454996.7779 14.5940 18.0829 SMD 1730800 -24.3003 -3.63783 -12.3366 0 -0 28.2515 PRESSURE: 1730800 -11650.5 26.6455 -152.759 26.6455 -11840.3 151.524 -159.649 139.024 -13343 GPRESSURE: 1730800 635.558 -89.6042 -211.484 84.1391 458.08 141.765 -15.4094 14.8661 -968.9 PRESSAVG: 1730800 805.623 88.6828 -72.09 88.6828 381.323 -35.3229 -80.016 -52.8286 -1179.65 GPRESSAVG: 1730800 806.319 87.97 -75.0994 92.2114 394.643 -34.0856 -84.8741 -49.4019 -1182.85 ENERGY: 1730800 6400.6620 12148.4284 4972.8462 244.3371 -113305.8072 1097.5892 2.3651 0.0000 35208.6356 -53230.9436 308.4762 -88439.5792 -53050.8345 308.5931 -12277.9310 41.5795 455433.4451 2.4327 6.0357 SMD 1730900 -23.9582 -3.7109 -12.8265 0 -0 62.2184 PRESSURE: 1730900 -11524.8 -75.278 -87.8036 -75.278 -12252.9 -6.4113 -97.2149 -11.6945 -13556 GPRESSURE: 1730900 614.06 8.98695 72.9033 18.3485 146.533 -168.301 -111.79 -125.513 -1118.73 PRESSAVG: 1730900 827.769 50.9925 -48.7793 50.9925 393.951 -31.8149 -55.8943 -41.5382 -1177.26 GPRESSAVG: 1730900 830.718 40.3422 -47.2103 47.6903 387.363 -32.7821 -46.8331 -42.7752 -1177.2 ENERGY: 1730900 6415.8007 12170.0425 4997.1639 235.5130 -113327.8657 1179.9758 1.3172 0.0000 35127.1573 -53200.8952 307.7623 -88328.0525 -53013.4032 308.7927 -12444.5672 -119.3792 455923.8077 14.8191 13.6272 SMD 1731000 -23.7165 -3.61654 -13.1918 0 -0 87.5295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1731000 -11639.2 -111.364 39.7872 -111.364 -12039.4 148.507 25.3782 144.159 -13328.6 GPRESSURE: 1731000 682.85 35.4815 58.0485 39.1276 357.406 175.956 42.3748 -46.8144 -984.74 PRESSAVG: 1731000 926.729 74.1737 68.2827 74.1737 371.888 -27.3669 55.0304 -30.0579 -1170.65 GPRESSAVG: 1731000 922.547 85.3256 68.2118 82.2442 367.197 -31.9476 41.1965 -29.6007 -1173.87 TIMING: 1731000 CPU: 40283.8, 0.0232115/step Wall: 40283.8, 0.0232115/step, 27.5249 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1731000 6389.0486 12152.9160 5009.6193 237.9962 -113360.6570 1298.7770 1.4682 0.0000 35142.5441 -53128.2874 307.8971 -88270.8315 -52943.6505 308.6037 -12335.7404 18.5051 455601.2263 42.6562 38.6231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1731000 WRITING COORDINATES TO DCD FILE AT STEP 1731000 WRITING COORDINATES TO RESTART FILE AT STEP 1731000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1731000 FINISHED WRITING RESTART VELOCITIES SMD 1731100 -23.7711 -3.25904 -12.48 0 -0 38.0038 PRESSURE: 1731100 -11178.6 313.574 -133.153 313.574 -11757.2 285.456 -136.329 271.612 -13540.2 GPRESSURE: 1731100 1105.27 234.06 -54.9021 261.106 652.401 129.678 -66.2202 265.915 -1293.87 PRESSAVG: 1731100 805.296 57.6334 73.6805 57.6334 398.767 15.1846 65.6595 7.63031 -1198.1 GPRESSAVG: 1731100 802.425 58.6941 72.2918 56.0019 398.359 26.1777 59.7811 -2.3579 -1198.06 ENERGY: 1731100 6387.0277 12132.1319 4996.7659 241.2523 -113554.6932 1392.5267 1.3852 0.0000 35291.4645 -53112.1391 309.2019 -88403.6036 -52929.6408 309.1663 -12158.6707 154.6027 455088.8978 1.9892 0.9088 SMD 1731200 -23.7083 -3.32174 -12.8579 0 -0 64.191 PRESSURE: 1731200 -11079.8 130.25 16.2194 130.25 -11743.7 127.976 5.97967 114.323 -13356 GPRESSURE: 1731200 891.142 10.0749 22.982 -15.1493 543.894 -150.494 35.9714 -65.9516 -1209.26 PRESSAVG: 1731200 752.146 109.569 99.4642 109.569 450.319 -48.4257 93.8989 -60.5127 -1223.75 GPRESSAVG: 1731200 748.821 101.561 83.5224 106.028 455.016 -52.6751 104.667 -57.0586 -1229.56 ENERGY: 1731200 6405.6836 12161.2264 4953.0163 244.6526 -113691.1332 1597.0514 1.5871 0.0000 35226.1086 -53101.8072 308.6293 -88327.9158 -52915.2751 308.3804 -12059.8557 75.2569 454940.4139 -7.0963 -8.5733 SMD 1731300 -24.176 -3.52309 -12.8531 0 -0 63.7909 PRESSURE: 1731300 -11090.1 136.025 78.2117 136.025 -11870.3 -221.53 74.1562 -229.368 -12851.8 GPRESSURE: 1731300 724.817 -42.6755 200.833 36.7929 487.503 -279.637 130.271 -131.326 -981.199 PRESSAVG: 1731300 717.312 51.8758 8.64117 51.8758 510.838 -178.016 0.194398 -189.166 -1218.61 GPRESSAVG: 1731300 714.922 67.2838 19.9038 40.5201 509.662 -185.244 1.62553 -174.731 -1215.97 ENERGY: 1731300 6406.5117 12220.8047 5021.9191 241.1727 -113430.2061 1371.5186 1.5687 0.0000 35100.0095 -53066.7011 307.5245 -88166.7106 -52885.2451 308.4382 -11937.4133 77.0405 455938.7059 3.1812 2.8709 SMD 1731400 -24.4689 -3.76488 -12.7136 0 -0 54.0248 PRESSURE: 1731400 -11259.1 135.006 -253.851 135.006 -11991.5 -230.988 -263.179 -234.328 -13314.3 GPRESSURE: 1731400 775.469 -228.62 -182.751 -32.8201 379.253 -213.714 -146.253 -235.639 -1094.51 PRESSAVG: 1731400 728.499 53.0876 32.3075 53.0876 399.473 -120.765 22.012 -126.839 -1067.58 GPRESSAVG: 1731400 738.448 45.8909 25.1223 61.2295 399.377 -109.539 21.2282 -141.772 -1062.11 ENERGY: 1731400 6410.4990 12240.3354 4932.1516 250.4532 -113822.1511 1534.1324 1.2407 0.0000 35408.9099 -53044.4289 310.2308 -88453.3388 -52861.4132 309.4810 -12188.3027 20.0707 455389.9495 20.1289 25.2368 SMD 1731500 -24.4779 -4.08516 -12.239 0 -0 20.9816 PRESSURE: 1731500 -11553.4 418.734 27.5412 418.734 -11797.9 104.353 21.7397 94.089 -12529.2 GPRESSURE: 1731500 806.738 34.3154 41.5003 276.883 458.739 -44.5491 -128.536 9.62713 -394.097 PRESSAVG: 1731500 707.186 100.263 -12.4265 100.263 381.637 48.0864 -21.9574 42.0219 -1077.42 GPRESSAVG: 1731500 705.851 91.7519 -1.55648 96.2321 379.929 29.9998 -20.6093 53.1137 -1077.31 ENERGY: 1731500 6406.7070 12312.6077 4942.2549 261.4287 -113459.7504 1302.3624 1.7292 0.0000 35109.4349 -53123.2256 307.6070 -88232.6605 -52943.3795 309.4982 -11960.1663 290.4600 455919.8800 3.8005 2.8242 SMD 1731600 -23.8656 -4.25026 -12.1127 0 -0 12.1385 PRESSURE: 1731600 -11635.2 477.802 338.764 477.802 -12450 185.469 333.71 174.134 -13284.8 GPRESSURE: 1731600 760.688 248.229 447.813 234.037 195.024 15.004 176.882 111.533 -1092.15 PRESSAVG: 1731600 689.632 79.2159 -14.067 79.2159 449.902 150.905 -20.6831 139.478 -1065.68 GPRESSAVG: 1731600 691.039 85.5989 -18.4382 86.6323 455.577 168.248 -27.7033 120.348 -1068.18 ENERGY: 1731600 6356.4014 12136.0441 5000.1152 255.3888 -113516.6680 1275.2772 1.5867 0.0000 35246.8649 -53244.9897 308.8111 -88491.8546 -53052.5244 308.8508 -12456.6525 -45.4799 454837.1356 24.6165 26.1458 SMD 1731700 -23.2345 -3.69365 -12.3539 0 -0 28.8267 PRESSURE: 1731700 -11925.9 229.394 211.253 229.394 -11786.2 136.296 191.169 124.108 -13717.3 GPRESSURE: 1731700 446.358 -53.1868 -15.2895 323.266 518.13 82.7126 -118.223 141.798 -1506.96 PRESSAVG: 1731700 662.464 40.1219 -45.2629 40.1219 497.388 40.5144 -58.1235 28.3598 -1146.95 GPRESSAVG: 1731700 659.12 40.6961 -52.8888 46.8134 485.143 39.4643 -47.8356 40.3842 -1140.85 ENERGY: 1731700 6357.9933 12303.9876 4953.3980 262.5367 -113432.3880 1312.4998 2.0737 0.0000 35048.1899 -53191.7089 307.0704 -88239.8989 -53012.3909 309.0280 -12476.4648 -180.8236 454800.1767 4.3006 1.1382 SMD 1731800 -23.3649 -3.69855 -11.6607 0 0 -19.4073 PRESSURE: 1731800 -12158.1 -114.627 801.355 -114.627 -11846.6 236.807 775.257 216.668 -13433.6 GPRESSURE: 1731800 156.563 -30.4254 520.661 -20.9776 368.936 57.9146 376.796 -18.201 -1323.9 PRESSAVG: 1731800 621.745 161.61 74.162 161.61 380.367 77.8656 54.9018 61.1939 -1012.59 GPRESSAVG: 1731800 625.578 163.125 92.1597 160.942 374.902 75.0253 52.4709 58.4216 -1023.56 ENERGY: 1731800 6442.3097 12232.0904 4961.9850 231.3295 -113476.3251 1101.1531 3.6186 0.0000 35304.0540 -53199.7849 309.3122 -88503.8388 -53018.4170 309.1351 -12479.4424 -266.1337 454742.1995 -3.4933 -7.6930 SMD 1731900 -23.3522 -4.00586 -11.7399 0 0 -13.9707 PRESSURE: 1731900 -10894.1 71.9032 245.956 71.9032 -11352.4 182.809 225.11 160.859 -12563 GPRESSURE: 1731900 1117.49 22.8838 141.07 120.729 894.881 -38.5446 81.4194 142.338 -540.836 PRESSAVG: 1731900 662.032 128.379 197.14 128.379 380.454 24.7447 169.798 6.69277 -992.116 GPRESSAVG: 1731900 651.175 129.91 187.878 123.766 384.082 23.953 167.845 7.65035 -986.951 ENERGY: 1731900 6269.5391 12155.6090 5013.1771 254.5292 -113343.4088 1250.7316 3.8424 0.0000 35335.7749 -53060.2054 309.5901 -88395.9804 -52863.8883 309.3671 -11603.1238 490.5103 453625.9981 16.7901 16.1019 SMD 1732000 -23.6379 -3.87167 -12.3627 0 -0 29.2282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1732000 -11270.9 70.9913 532.338 70.9913 -11694.3 -12.826 508.805 -31.9149 -13143.9 GPRESSURE: 1732000 886.138 82.8135 351.642 212.502 449.319 -89.471 310.871 -44.4757 -996.936 PRESSAVG: 1732000 678.057 1.79434 268.999 1.79434 255.615 5.98536 254.239 -14.9219 -1052.35 GPRESSAVG: 1732000 689.226 0.654113 275.042 -1.52818 260.041 3.06071 260.021 -16.6701 -1057.78 TIMING: 1732000 CPU: 40307.1, 0.0232846/step Wall: 40307.1, 0.0232846/step, 27.6052 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1732000 6370.9787 12042.0826 4975.6539 244.0532 -113374.6738 1268.2733 3.1207 0.0000 35384.8364 -53085.6749 310.0199 -88470.5113 -52890.3980 309.1289 -12036.3678 112.8402 455070.2580 -39.5598 -36.1706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1732000 WRITING COORDINATES TO DCD FILE AT STEP 1732000 WRITING COORDINATES TO RESTART FILE AT STEP 1732000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1732000 FINISHED WRITING RESTART VELOCITIES SMD 1732100 -23.6095 -3.98602 -12.6795 0 -0 51.1706 PRESSURE: 1732100 -11160.3 -83.7268 546.978 -83.7268 -11110.4 128.857 523.762 111.189 -12646.5 GPRESSURE: 1732100 1111.45 11.6407 301.875 22.4163 975.704 98.2975 453.413 -8.61692 -422.572 PRESSAVG: 1732100 755.999 15.3568 117.72 15.3568 348.738 -13.0279 94.3408 -33.267 -1064.36 GPRESSAVG: 1732100 754.208 0.838379 114.483 15.2517 354.2 -14.9968 92.2641 -16.2742 -1061.7 ENERGY: 1732100 6348.6569 12285.4646 4987.5335 252.4122 -113757.7538 1555.7193 1.7381 0.0000 35232.5050 -53093.7242 308.6853 -88326.2292 -52908.8551 309.9352 -11639.0891 554.8615 454408.1846 13.4580 15.5702 SMD 1732200 -23.7446 -3.82082 -12.5084 0 -0 39.2113 PRESSURE: 1732200 -12167.9 -70.8138 -105.291 -70.8138 -12240.5 -62.1249 -119.786 -75.905 -14375.6 GPRESSURE: 1732200 189.096 52.7491 -135.969 -13.5021 -98.5298 -13.8686 21.2843 64.3052 -2070.08 PRESSAVG: 1732200 770.775 36.9305 156.292 36.9305 357.723 82.4835 140.893 67.0715 -1089.92 GPRESSAVG: 1732200 768.402 53.0351 159.849 44.4931 367.35 97.5915 134.294 46.7855 -1090.11 ENERGY: 1732200 6400.5212 12279.7762 4972.1861 244.4579 -113280.3258 1096.8016 0.8489 0.0000 35156.0682 -53129.6657 308.0156 -88285.7339 -52941.5517 309.2094 -12928.0121 -659.8377 455156.2920 12.8595 15.2137 LDB: ============= START OF LOAD BALANCING ============== 40356.2 LDB: ============== END OF LOAD BALANCING =============== 40356.2 SMD 1732300 -23.7221 -3.41975 -12.7738 0 -0 57.5851 PRESSURE: 1732300 -11481.2 76.5868 187.973 76.5868 -12116.2 -90.5897 175.744 -101.465 -12864.2 GPRESSURE: 1732300 767.885 137.422 144.262 -21.7438 375.253 -77.57 -82.8932 279.437 -718.617 PRESSAVG: 1732300 692.446 75.9848 199.569 75.9848 357.334 117.687 187.387 107.103 -1006.19 GPRESSAVG: 1732300 695.684 74.4231 193.517 72.7985 340.58 109.01 193.002 115.433 -1003.17 ENERGY: 1732300 6380.0961 12280.8841 4983.8712 241.5199 -113419.3573 1247.5791 1.3769 0.0000 35084.3757 -53199.6543 307.3875 -88284.0300 -53012.3418 309.2233 -12153.8770 141.5069 455142.2811 14.5298 11.0301 LDB: ============= START OF LOAD BALANCING ============== 40358.6 LDB: TIME 40358.6 LOAD: AVG 1.53998 MAX 1.58054 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25771 LDB: TIME 40358.6 LOAD: AVG 1.53998 MAX 1.58054 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25771 LDB: ============== END OF LOAD BALANCING =============== 40358.6 SMD 1732400 -23.6018 -3.40774 -12.2173 0 -0 18.8491 PRESSURE: 1732400 -11460.9 208.804 2.79029 208.804 -12058 -3.53152 -9.68992 -20.0366 -13094.7 GPRESSURE: 1732400 966.058 87.5718 -23.8887 120.091 412.631 63.9309 100.744 -94.6552 -918.378 PRESSAVG: 1732400 695.71 103.238 140.396 103.238 379.753 -1.95559 130.71 -18.1386 -1055.63 GPRESSAVG: 1732400 695.342 98.8912 131.951 102.057 382.453 -5.50885 134.817 -14.1861 -1065.31 ENERGY: 1732400 6441.9083 12271.5413 4998.2879 232.6511 -113463.1788 1258.8519 2.2050 0.0000 35216.0086 -53041.7247 308.5408 -88257.7334 -52850.6122 308.6200 -12204.5522 153.4370 454123.1540 6.6100 4.1609 SMD 1732500 -23.1144 -3.55945 -12.3516 0 -0 28.1112 PRESSURE: 1732500 -11152 117.043 751.186 117.043 -11635 202.4 746.074 181.678 -12904.8 GPRESSURE: 1732500 1106.13 147.277 429.692 109.889 693.319 146.318 437.296 175.323 -1027.76 PRESSAVG: 1732500 786.856 67.988 120.169 67.988 274.45 58.9696 108.928 37.6386 -1061.79 GPRESSAVG: 1732500 788.026 67.8885 139.286 74.2984 277.769 61.624 100.947 32.5971 -1060.83 ENERGY: 1732500 6354.8131 12279.7144 4972.1809 244.6498 -113417.0425 1311.7350 1.5934 0.0000 35178.8732 -53073.4827 308.2154 -88252.3559 -52888.8656 309.1917 -11897.2486 257.2287 455113.8296 -0.1616 1.6536 SMD 1732600 -23.4036 -4.04997 -12.5468 0 -0 41.607 PRESSURE: 1732600 -11466.2 -93.2945 514.896 -93.2945 -11617.3 146.203 514.47 128.871 -12804.3 GPRESSURE: 1732600 641.766 -28.6706 286.293 -113.721 540.275 -32.0256 193.325 207.498 -1008.74 PRESSAVG: 1732600 677.526 139.549 139.821 139.549 393.548 82.6437 138.157 62.2507 -1128.17 GPRESSAVG: 1732600 679.315 141.619 137.671 128.369 384.926 79.695 133.459 69.0249 -1130.34 ENERGY: 1732600 6368.5544 12239.4144 4905.9494 265.3714 -113025.2419 1008.0831 1.0450 0.0000 35181.9195 -53054.9049 308.2421 -88236.8244 -52867.1127 309.0967 -11962.5989 57.7670 455938.2279 -19.0313 -22.0334 SMD 1732700 -24.3033 -3.79864 -12.4018 0 -0 31.4609 PRESSURE: 1732700 -12215.8 86.7429 -18.6781 86.7429 -11991.5 -306.583 -36.591 -326.946 -13325 GPRESSURE: 1732700 27.3438 8.89783 184.67 130.262 -30.3148 -159.515 174.426 -375.042 -1446.22 PRESSAVG: 1732700 619.672 110.694 176.441 110.694 375.258 -61.099 169.026 -81.166 -971.918 GPRESSAVG: 1732700 615.207 109.678 168.863 112.108 377.995 -54.4502 169.757 -74.5847 -964.254 ENERGY: 1732700 6424.6057 12211.4345 5014.4803 277.0861 -112843.9314 726.4705 2.1589 0.0000 35062.9279 -53124.7675 307.1996 -88187.6954 -52942.3036 307.8441 -12510.7870 -483.0622 456623.4297 7.6707 9.6491 SMD 1732800 -24.5469 -3.41242 -12.171 0 -0 15.3566 PRESSURE: 1732800 -11357.1 59.0402 -129.346 59.0402 -11086.2 -51.4708 -153.368 -70.0695 -13013.7 GPRESSURE: 1732800 1097.6 -85.7279 -86.773 84.3256 1024.67 207.248 -147.036 20.332 -931.326 PRESSAVG: 1732800 604.394 71.0601 -0.729841 71.0601 382.954 -39.2175 -24.9126 -57.1971 -1003.68 GPRESSAVG: 1732800 612.412 69.359 6.13079 77.3836 379.894 -39.0043 -23.668 -67.6816 -1002.08 ENERGY: 1732800 6389.9788 12140.4534 5041.5651 258.5499 -113375.4582 1269.4908 2.2721 0.0000 35237.3088 -53035.8393 308.7274 -88273.1482 -52846.1015 308.5732 -11819.0138 396.9814 455229.9371 -5.4427 -3.2585 SMD 1732900 -23.5779 -3.59443 -12.3252 0 -0 25.9977 PRESSURE: 1732900 -11955.2 13.2269 79.1905 13.2269 -11814.3 -332.75 49.5669 -350.292 -13220 GPRESSURE: 1732900 633.736 -15.0933 67.2062 23.6779 447.949 -107.064 176.812 -80.16 -1278.16 PRESSAVG: 1732900 642.959 101.283 110.724 101.283 393.97 -161.911 85.5741 -179.765 -953.745 GPRESSAVG: 1732900 637.069 111.562 106.026 92.9645 398.115 -159.62 90.989 -182.531 -952.511 ENERGY: 1732900 6425.6291 12251.6020 4948.3579 246.7937 -113037.6264 1074.8573 3.4655 0.0000 35013.9551 -53072.9660 306.7705 -88086.9210 -52893.7559 308.7345 -12329.8408 -65.4915 456506.6076 27.7283 27.5575 SMD 1733000 -23.3002 -3.52834 -12.2664 0 -0 21.8467 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1733000 -12308.8 -175.045 77.539 -175.045 -12461.7 38.2284 70.3748 17.9693 -13765.3 GPRESSURE: 1733000 335.186 41.6279 254.756 -18.0645 136.594 185.16 226.143 118.073 -1274.07 PRESSAVG: 1733000 533.823 16.5272 25.6048 16.5272 395.939 -136.897 11.3973 -154.796 -977.027 GPRESSAVG: 1733000 534.316 7.97309 35.6543 20.3966 400.33 -138.841 9.60136 -151.378 -976.846 TIMING: 1733000 CPU: 40330.6, 0.0234304/step Wall: 40330.6, 0.0234304/step, 27.7715 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1733000 6477.3067 12021.7313 5011.1268 244.3152 -113380.5437 1211.7900 2.1146 0.0000 35332.8252 -53079.3340 309.5642 -88412.1591 -52893.1571 308.6044 -12845.2458 -267.4299 455999.3697 -15.7548 -14.0667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1733000 WRITING COORDINATES TO DCD FILE AT STEP 1733000 WRITING COORDINATES TO RESTART FILE AT STEP 1733000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1733000 FINISHED WRITING RESTART VELOCITIES SMD 1733100 -23.3822 -3.40208 -12.2643 0 -0 21.6307 PRESSURE: 1733100 -11890.8 -220.156 27.1522 -220.156 -11469.5 -8.21928 18.2866 -16.8207 -13143.2 GPRESSURE: 1733100 593.887 -94.4619 203.999 19.5052 653.324 340.809 154.114 -8.82621 -1013.63 PRESSAVG: 1733100 612.083 -18.0902 84.259 -18.0902 433.2 -9.44546 78.9841 -21.675 -978.716 GPRESSAVG: 1733100 604.223 -22.495 77.2593 -15.9714 425.518 -20.5478 78.5535 -23.1929 -984.299 ENERGY: 1733100 6341.8176 12258.2729 5031.0351 237.9833 -113574.5626 1333.0905 1.5426 0.0000 35279.1102 -53091.7104 309.0936 -88370.8206 -52904.6582 309.0426 -12167.8221 77.8590 456249.1151 22.1890 15.1473 SMD 1733200 -23.3594 -3.1282 -11.9855 0 -0 2.1886 PRESSURE: 1733200 -11789.6 -156.875 -183.133 -156.875 -12006.2 -439.589 -200.755 -448.29 -13227.7 GPRESSURE: 1733200 298.054 40.5984 278.034 -21.5328 135.41 -224.167 -19.4115 -107.304 -1119.04 PRESSAVG: 1733200 612.836 -53.7263 89.7933 -53.7263 326.14 -38.5313 74.5517 -47.6298 -945.199 GPRESSAVG: 1733200 613.209 -52.9516 91.9123 -56.78 322.567 -28.6314 72.6552 -48.7989 -945.549 ENERGY: 1733200 6384.8922 12204.9390 5058.9453 234.0615 -113115.1576 1030.9268 2.4986 0.0000 35072.8285 -53126.0657 307.2863 -88198.8942 -52943.1593 308.6994 -12341.1622 -228.5268 455112.3932 -2.0746 -3.2577 SMD 1733300 -23.7739 -3.49322 -11.7113 0 0 -16.931 PRESSURE: 1733300 -10862.5 98.6745 255.301 98.6745 -11493.8 46.9393 229.023 34.4697 -12736.4 GPRESSURE: 1733300 1089.29 -160.253 234.327 22.0461 648.864 138.622 311.979 118.975 -536.765 PRESSAVG: 1733300 682.885 -85.4272 28.6539 -85.4272 301.978 -14.4045 6.13038 -24.5609 -911.96 GPRESSAVG: 1733300 682.521 -80.1066 16.2892 -85.4583 308.89 -19.5087 8.82625 -18.4346 -909.895 ENERGY: 1733300 6337.8460 12251.0574 5014.0965 249.0143 -113654.2716 1454.6066 2.2939 0.0000 35251.7443 -53093.6127 308.8539 -88345.3569 -52906.4527 309.1383 -11697.5503 400.4632 454778.7727 24.3008 27.1721 SMD 1733400 -23.8467 -3.80911 -12.4775 0 -0 36.2303 PRESSURE: 1733400 -11441.4 -161.954 -149.004 -161.954 -11659.4 113.494 -182.452 97.055 -12924.1 GPRESSURE: 1733400 860.352 -137.288 1.46302 -135.087 455.221 -214.856 75.087 6.17793 -572.336 PRESSAVG: 1733400 714.084 40.4258 53.5926 40.4258 152.314 74.2059 21.2474 61.5086 -873.829 GPRESSAVG: 1733400 719.563 29.7986 68.172 43.4343 156.637 71.5797 14.4061 51.5815 -874.338 ENERGY: 1733400 6264.4495 12158.9325 5075.8917 252.0091 -113164.5350 1138.1567 2.8132 0.0000 35258.0617 -53014.2205 308.9092 -88272.2822 -52824.3638 309.3409 -12008.3092 247.7457 455903.9695 -2.4769 0.6206 SMD 1733500 -23.8997 -4.14347 -12.2776 0 -0 22.2751 PRESSURE: 1733500 -11833.1 -81.0909 26.1185 -81.0909 -12599.3 48.6928 4.45405 33.9594 -13151.2 GPRESSURE: 1733500 232.627 39.3318 95.178 -0.584158 -332.45 -126.441 34.6355 -97.18 -1105.9 PRESSAVG: 1733500 707.119 -65.8881 78.8102 -65.8881 220.4 31.2008 49.5791 14.7634 -945.16 GPRESSAVG: 1733500 706 -56.4415 80.8751 -64.4586 215.256 24.2564 50.7983 25.9138 -942.68 ENERGY: 1733500 6359.7118 12311.7619 5036.6128 252.5929 -113108.6552 1048.4170 1.9958 0.0000 35122.4888 -52975.0741 307.7214 -88097.5629 -52784.3642 308.0965 -12527.8732 -401.9064 457158.2207 -5.8806 -7.1414 SMD 1733600 -23.2173 -3.77501 -12.3865 0 -0 29.7687 PRESSURE: 1733600 -11366.5 136.194 236.4 136.194 -12479.2 238.427 211.632 222.654 -14023.5 GPRESSURE: 1733600 594.998 101.933 90.8363 287.555 -256.213 67.1058 170.544 -80.6618 -1647.11 PRESSAVG: 1733600 687.364 -35.3695 -40.9248 -35.3695 373.347 102.362 -66.8665 87.3457 -1078.83 GPRESSAVG: 1733600 684.419 -33.9517 -47.6078 -40.8929 373.659 114.311 -63.2538 83.2239 -1077.47 ENERGY: 1733600 6368.5428 12276.9061 5052.9522 245.1123 -113507.9917 1233.3826 2.1858 0.0000 35344.3655 -52984.5446 309.6653 -88328.9100 -52802.3533 309.4902 -12623.0683 -436.1068 456718.4158 -6.0395 -6.4640 SMD 1733700 -23.5978 -3.68232 -12.2737 0 -0 21.8623 PRESSURE: 1733700 -11179.2 -216.655 109.793 -216.655 -12009.2 29.951 87.2988 11.8411 -13238.7 GPRESSURE: 1733700 1066.52 -151.761 -103.173 -201.047 358.804 120.437 50.8853 -62.2076 -1129.26 PRESSAVG: 1733700 787.237 60.7664 50.9729 60.7664 230.8 182.148 28.5112 163.894 -1092.14 GPRESSAVG: 1733700 790.287 59.0181 51.8255 61.3539 234.148 182.941 32.0006 159.63 -1093.95 ENERGY: 1733700 6343.4351 12351.5139 5043.7520 272.8717 -113564.5190 1444.1486 2.5135 0.0000 35071.1051 -53035.1791 307.2712 -88106.2842 -52847.4081 309.8656 -12142.3446 98.6876 456678.0260 -24.7018 -23.1733 SMD 1733800 -23.6255 -3.05951 -12.0345 0 -0 5.17363 PRESSURE: 1733800 -11336.7 21.9517 129.035 21.9517 -11825 199.433 100.257 172.233 -13292.5 GPRESSURE: 1733800 1111.64 110.566 -90.2218 -113.937 717.285 146.541 -11.5399 123.123 -1113.74 PRESSAVG: 1733800 707.905 -90.8044 -46.5391 -90.8044 313.508 50.884 -72.7221 25.4489 -1155.09 GPRESSAVG: 1733800 717.579 -92.105 -41.9756 -91.0031 316.268 49.9443 -81.3662 31.5116 -1158.6 ENERGY: 1733800 6369.1084 12228.8864 5009.2307 248.4764 -113794.3327 1519.2379 4.7610 0.0000 35332.3391 -53082.2928 309.5600 -88414.6319 -52898.9498 309.1402 -12151.4033 238.3980 456348.3882 -44.5607 -41.5858 SMD 1733900 -23.7907 -3.39841 -12.1397 0 -0 12.4155 PRESSURE: 1733900 -11554.2 108.193 -30.68 108.193 -12139.7 -414.383 -46.1647 -440.948 -12387.1 GPRESSURE: 1733900 465.387 104.236 89.5007 8.99025 138.427 -338.876 -59.2835 -344.375 -575.086 PRESSAVG: 1733900 848.861 -32.0155 -7.20505 -32.0155 155.107 76.6931 -27.8351 51.1551 -982.431 GPRESSAVG: 1733900 837.102 -29.3041 -3.69468 -31.8892 152.858 81.4156 -25.8112 46.8687 -982.241 ENERGY: 1733900 6354.6068 12377.4203 5054.5384 237.9653 -113334.7092 1185.5335 3.3759 0.0000 35005.0534 -53116.2156 306.6925 -88121.2690 -52930.7718 309.0976 -12027.0215 9.5760 457439.4227 7.1790 2.5732 SMD 1734000 -23.637 -3.4768 -12.4868 0 -0 36.4638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1734000 -11629.2 13.7486 170.61 13.7486 -12444.7 163.442 159.047 137.613 -12802.2 GPRESSURE: 1734000 623.395 32.9197 345.609 44.3842 149.092 62.004 173.445 217.613 -954.293 PRESSAVG: 1734000 664.449 -86.6728 -49.5106 -86.6728 234.495 3.65376 -64.0034 -24.4185 -939.869 GPRESSAVG: 1734000 667.05 -83.2966 -63.5008 -77.2425 233.774 4.69025 -56.6172 -19.1013 -936.906 TIMING: 1734000 CPU: 40353.9, 0.0233778/step Wall: 40353.9, 0.0233778/step, 27.7027 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1734000 6387.8075 12171.4883 4985.3527 251.8103 -113457.6616 1204.1782 2.2940 0.0000 35389.5374 -53065.1931 310.0611 -88454.7306 -52880.3749 309.0132 -12292.0372 -60.6020 456375.0709 -13.6416 -12.0276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1734000 WRITING COORDINATES TO DCD FILE AT STEP 1734000 WRITING COORDINATES TO RESTART FILE AT STEP 1734000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1734000 FINISHED WRITING RESTART VELOCITIES SMD 1734100 -23.6276 -3.94056 -12.0321 0 -0 4.80245 PRESSURE: 1734100 -11200.1 132.717 140.677 132.717 -12181.3 86.5856 135.054 55.4023 -12720.6 GPRESSURE: 1734100 821.706 -75.4667 138.129 36.4239 134.412 58.3708 112.575 42.4858 -587.256 PRESSAVG: 1734100 773.086 15.7128 99.146 15.7128 230.715 -26.5061 92.11 -56.6007 -950.285 GPRESSAVG: 1734100 774.673 23.3702 107.684 9.46073 228.283 -29.4018 86.4002 -58.629 -956.229 ENERGY: 1734100 6455.0204 12260.4995 5035.6394 253.6155 -113488.5891 1348.6994 3.4304 0.0000 35114.8466 -53016.8380 307.6544 -88131.6846 -52831.2423 309.3448 -12034.0203 122.9541 456268.7096 17.8387 15.5754 SMD 1734200 -23.2914 -3.66961 -12.0102 0 -0 3.21127 PRESSURE: 1734200 -11295.5 378.752 18.8101 378.752 -12047.9 309.975 9.04496 278.352 -12745.8 GPRESSURE: 1734200 973.895 138.863 -2.40274 344.765 209.511 150.666 62.6225 201.407 -603.711 PRESSAVG: 1734200 735.809 19.4002 156.769 19.4002 181.056 110.344 148.231 76.4839 -920.501 GPRESSAVG: 1734200 742.886 8.60465 148.962 21.5125 176.179 102.329 142.883 76.0918 -919.358 ENERGY: 1734200 6255.2794 12199.5250 5095.5928 255.0376 -113579.5387 1456.2233 3.3480 0.0000 35290.3128 -53024.2198 309.1918 -88314.5326 -52834.1456 309.1726 -12029.7272 193.2316 456595.4566 -1.2121 -0.0976 SMD 1734300 -23.565 -3.6013 -11.7184 0 0 -17.1362 PRESSURE: 1734300 -11723.4 108.979 -154.495 108.979 -11831.2 224.905 -172.037 196.482 -13690.9 GPRESSURE: 1734300 590.705 91.8955 -83.5449 124.635 200.131 151.033 16.3287 141.985 -1421.46 PRESSAVG: 1734300 760.082 79.0877 46.3102 79.0877 224.067 25.9408 34.6596 -2.04719 -1036.86 GPRESSAVG: 1734300 756.049 79.0116 58.7273 74.6303 227.516 32.552 36.8186 -5.9062 -1030.37 ENERGY: 1734300 6472.8605 12277.6722 5012.8598 240.3810 -113430.5797 1207.5977 2.7935 0.0000 35126.6984 -53089.7164 307.7583 -88216.4148 -52901.3566 309.4798 -12415.1620 -210.2079 457117.0671 -17.5705 -15.6008 SMD 1734400 -23.5912 -3.86828 -12.0318 0 -0 4.57422 PRESSURE: 1734400 -11856.1 -0.634407 142.764 -0.634407 -12350.8 93.1859 136.685 70.977 -13452.6 GPRESSURE: 1734400 518.474 20.946 201.219 113.128 -30.4451 120.228 185.637 282.071 -1240.54 PRESSAVG: 1734400 764.487 112.582 97.3417 112.582 322.256 -7.00095 83.5645 -32.4723 -1024.73 GPRESSAVG: 1734400 755.637 114.218 104.519 115.523 322.333 -14.6181 83.217 -24.2714 -1032.46 ENERGY: 1734400 6452.3539 12308.3586 5058.9979 242.8707 -113718.0657 1330.7092 1.3994 0.0000 35109.1981 -53214.1779 307.6050 -88323.3759 -53033.5512 308.6946 -12553.1852 -250.8374 457227.5526 20.6695 15.1708 SMD 1734500 -23.2022 -4.14143 -12.1866 0 -0 15.2594 PRESSURE: 1734500 -11864.4 128.279 517.527 128.279 -11738.7 16.7534 518.201 -2.33489 -13414 GPRESSURE: 1734500 578.256 127.277 184.205 122.49 374.318 87.6546 147.731 -5.28616 -1105.93 PRESSAVG: 1734500 799.915 28.8804 95.9948 28.8804 394.493 -94.5646 96.1128 -113.152 -1167.52 GPRESSAVG: 1734500 799.692 20.1749 77.9769 27.7814 393.606 -95.2709 93.6973 -122.806 -1168.44 ENERGY: 1734500 6374.4470 12219.9153 5030.8945 262.2487 -113599.8475 1234.4190 1.6332 0.0000 35240.7593 -53235.5304 308.7576 -88476.2897 -53041.1802 308.8091 -12339.0469 -51.1193 455976.0086 8.9629 8.2855 SMD 1734600 -23.0999 -4.1991 -12.3792 0 -0 28.5683 PRESSURE: 1734600 -11473 -58.7328 474.334 -58.7328 -11287.8 -1.6908 467.695 -15.0314 -13165.1 GPRESSURE: 1734600 601.594 -0.633135 238.406 46.4884 435.035 -22.127 471.832 -133.14 -1256.07 PRESSAVG: 1734600 698.17 40.9571 208.664 40.9571 417.571 -49.3587 207.056 -67.5437 -1117.64 GPRESSAVG: 1734600 696.048 38.6402 208.69 43.3823 410.951 -40.3013 206.544 -58.8784 -1105.98 ENERGY: 1734600 6387.4197 12245.9488 5106.2448 251.9626 -113543.4052 1252.2144 1.6568 0.0000 35169.3920 -53128.5662 308.1323 -88297.9582 -52941.4841 308.9766 -11975.2709 -73.1464 456966.1971 -0.6325 0.3381 SMD 1734700 -23.2698 -4.00552 -12.4053 0 -0 30.312 PRESSURE: 1734700 -11298.3 62.2173 401.731 62.2173 -11936.3 138.909 399.538 125.634 -13157.7 GPRESSURE: 1734700 536.561 44.1379 353.622 -66.8599 143.97 -119.641 295.235 -174.936 -957.524 PRESSAVG: 1734700 664.129 4.53112 107.534 4.53112 344.368 -32.134 101.12 -45.4492 -1048.68 GPRESSAVG: 1734700 661.262 10.4073 101.259 12.9778 352.695 -36.0823 111.917 -57.7408 -1047.38 ENERGY: 1734700 6383.8295 12177.1247 5015.8407 261.4153 -113543.0559 1260.9433 1.3634 0.0000 35308.7694 -53133.7698 309.3535 -88442.5391 -52945.4672 308.5122 -12130.7403 -92.3310 456402.9322 -13.3931 -11.1419 SMD 1734800 -23.3166 -3.86028 -12.2851 0 -0 21.8917 PRESSURE: 1734800 -11755.2 159.908 -44.065 159.908 -11873.2 121.342 -51.7873 119.525 -13104.2 GPRESSURE: 1734800 405.323 -93.2848 -202.389 -19.5703 527.295 35.166 -40.2555 1.77746 -727.949 PRESSAVG: 1734800 780.277 24.1068 106.508 24.1068 372.416 16.7963 99.9031 6.82496 -1059.9 GPRESSAVG: 1734800 795.107 19.4795 120.569 18.2796 371.915 18.2674 97.9145 12.5437 -1067.93 ENERGY: 1734800 6338.5701 12126.4934 5076.2973 260.4955 -113548.1169 1339.9503 1.2015 0.0000 35180.1061 -53225.0028 308.2262 -88405.1089 -53032.9118 308.8248 -12244.2229 68.2228 455046.9318 30.9297 33.0312 SMD 1734900 -23.3534 -3.85869 -12.3233 0 -0 24.4778 PRESSURE: 1734900 -11452.1 42.5385 523.198 42.5385 -11679.7 237.278 512.025 236.815 -13038.6 GPRESSURE: 1734900 709.035 -84.0865 261.791 -23.9706 395.063 177.975 353.111 148.522 -763.72 PRESSAVG: 1734900 612.18 84.6471 108.461 84.6471 335.128 29.5502 101.527 29.3 -1018.53 GPRESSAVG: 1734900 599.297 88.5477 101.909 70.0301 333.116 30.6331 102.005 23.5497 -1007.55 ENERGY: 1734900 6371.9042 12113.1088 5044.1814 258.7769 -113599.7752 1362.9083 1.1237 0.0000 35254.5166 -53193.2553 308.8781 -88447.7719 -52998.8629 308.2360 -12056.8201 113.4592 455498.9503 -23.7395 -25.0463 SMD 1735000 -23.3461 -3.85719 -12.2687 0 -0 20.6133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1735000 -11158.6 -44.6933 114.043 -44.6933 -12098.5 189.614 103.101 190.992 -13066.6 GPRESSURE: 1735000 1038.64 -68.4378 87.4348 -25.5345 331.33 384.567 129.299 313.893 -795.159 PRESSAVG: 1735000 706.899 54.1041 76.1745 54.1041 287.44 10.5877 64.5736 11.801 -1001.09 GPRESSAVG: 1735000 711.793 60.0627 78.0712 67.5973 287.875 14.176 58.8628 19.1134 -1001.97 TIMING: 1735000 CPU: 40377.4, 0.0234553/step Wall: 40377.4, 0.0234553/step, 27.788 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1735000 6416.5739 12248.4637 4942.6496 257.9581 -113350.6965 1299.8572 2.3521 0.0000 35027.6473 -53155.1948 306.8905 -88182.8421 -52962.0968 308.3366 -12107.8925 191.6034 455721.5132 -2.2500 -0.7686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1735000 WRITING COORDINATES TO DCD FILE AT STEP 1735000 WRITING COORDINATES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART VELOCITIES SMD 1735100 -23.9074 -3.94486 -12.3135 0 -0 23.6594 PRESSURE: 1735100 -11971.2 50.077 335.334 50.077 -11830.4 -287.994 323.627 -288.824 -13569.5 GPRESSURE: 1735100 379.472 49.4784 242.146 220.367 363.158 -80.9314 123.251 -147.854 -1249.52 PRESSAVG: 1735100 644.076 -41.3929 134.332 -41.3929 355.672 -39.2831 119.411 -38.723 -1026.33 GPRESSAVG: 1735100 646.773 -40.7644 126.521 -36.254 351.65 -49.7424 112.527 -32.6663 -1033.63 ENERGY: 1735100 6400.8144 12242.9079 5033.1533 243.2087 -113690.4554 1330.4547 2.2487 0.0000 35331.4524 -53106.2153 309.5522 -88437.6677 -52922.3116 309.0433 -12457.0317 -168.9629 456484.3385 -8.8593 -11.7354 SMD 1735200 -23.9364 -3.45866 -12.3449 0 -0 25.7666 PRESSURE: 1735200 -11909.9 16.6468 378.867 16.6468 -11617.6 -48.7185 367.26 -53.7643 -12794.7 GPRESSURE: 1735200 364.737 19.8997 188.715 198.298 464.032 247.818 102.286 36.5932 -786.083 PRESSAVG: 1735200 704.041 57.4961 169.218 57.4961 370.643 -37.6872 159.195 -36.6802 -1028.09 GPRESSAVG: 1735200 698.332 60.009 174.969 41.2179 378.848 -28.1599 164.469 -44.0691 -1035.85 ENERGY: 1735200 6364.3595 12359.7596 4986.4410 228.3129 -113606.6050 1316.8626 1.4587 0.0000 35140.7986 -53208.6122 307.8818 -88349.4108 -53021.8802 308.8209 -12107.3907 14.2288 455746.8741 15.5301 13.7775 SMD 1735300 -23.8362 -3.13214 -12.5197 0 -0 37.8471 PRESSURE: 1735300 -11468.2 -53.279 25.8914 -53.279 -11963.5 -441.206 15.112 -442.297 -13681.6 GPRESSURE: 1735300 525.95 -141.352 -112.979 117.753 108.93 -139.458 -7.59001 -266.449 -1478.71 PRESSAVG: 1735300 763.953 31.572 144.898 31.572 351.942 -13.5937 136.751 -16.7418 -1090.49 GPRESSAVG: 1735300 756.676 19.6461 147.8 43.6705 345.221 -15.6791 146.368 -14.3323 -1079.36 ENERGY: 1735300 6338.3296 12132.4355 5065.9380 260.6409 -113469.8021 1222.1504 1.5469 0.0000 35237.2100 -53211.5508 308.7265 -88448.7608 -53021.9010 308.4154 -12371.0868 -281.2781 456415.5333 8.4689 7.5124 SMD 1735400 -23.9818 -3.07154 -12.8806 0 -0 62.8541 PRESSURE: 1735400 -11204.6 -221.507 296.602 -221.507 -11788.8 201.135 290.449 196.86 -12775.6 GPRESSURE: 1735400 847.998 11.3048 154.446 -29.7745 712.558 349.298 114.097 127.463 -544.354 PRESSAVG: 1735400 647.468 43.7736 126.928 43.7736 286.158 23.2541 117.786 19.767 -962.994 GPRESSAVG: 1735400 660.407 54.673 122.455 34.8916 286.092 21.9234 103.008 17.2895 -965.444 ENERGY: 1735400 6327.8666 12234.1739 5001.5645 263.9835 -113720.6639 1396.8931 2.0470 0.0000 35256.6143 -53237.5211 308.8965 -88494.1354 -53051.6158 308.8489 -11922.9766 338.7339 455444.2044 -9.7893 -6.3148 SMD 1735500 -24.0615 -3.15964 -12.8242 0 -0 58.8595 PRESSURE: 1735500 -11656 233.205 366.96 233.205 -12510.7 -330.094 364.745 -338.045 -13236.5 GPRESSURE: 1735500 462.325 236.152 97.5495 265.814 122.131 -205.548 226.977 -385.759 -1127.72 PRESSAVG: 1735500 708.126 97.2149 134.732 97.2149 294.699 36.628 130.525 31.8769 -977.405 GPRESSAVG: 1735500 703.747 103.281 138.381 104.713 301.696 32.3766 133.768 37.3646 -989.354 ENERGY: 1735500 6350.6392 12297.1572 5048.6934 246.4996 -113614.9954 1261.4919 1.6671 0.0000 35181.9898 -53226.8572 308.2427 -88408.8470 -53046.6548 309.0350 -12467.7344 -181.0873 455624.5213 8.4735 5.3630 SMD 1735600 -23.9416 -3.05737 -12.8086 0 -0 57.7069 PRESSURE: 1735600 -12267.8 26.9245 306.222 26.9245 -12501 92.7971 309.102 90.3203 -13590.8 GPRESSURE: 1735600 103.657 -194.758 146.355 39.0887 -184.021 164.332 230.224 367.464 -1415.97 PRESSAVG: 1735600 745.262 -0.395767 185.611 -0.395767 275.721 91.3604 186.662 87.8063 -1043.71 GPRESSAVG: 1735600 746.338 -9.1434 189.325 -0.90177 264.252 94.6862 189.374 85.4269 -1037.61 ENERGY: 1735600 6371.1444 12344.0027 5039.9845 244.6256 -113482.2011 1139.2084 1.3534 0.0000 35099.5209 -53242.3611 307.5202 -88341.8820 -53055.9938 308.8365 -12786.5267 -498.7791 456602.0672 -7.5752 -9.0055 SMD 1735700 -24.0224 -3.14399 -12.5293 0 -0 38.2346 PRESSURE: 1735700 -11187 302.772 191.03 302.772 -11767.6 -50.2499 177.81 -56.2693 -12880.7 GPRESSURE: 1735700 1312.45 61.7552 -52.7501 285.126 543.452 107.951 211.768 98.1187 -732.32 PRESSAVG: 1735700 729.755 -25.493 99.2238 -25.493 175.51 -20.2248 95.4879 -25.6229 -967.171 GPRESSAVG: 1735700 732.539 -16.5846 94.7006 -38.2527 180.999 -24.0965 99.667 -17.5937 -963.966 ENERGY: 1735700 6352.7835 12232.0858 4980.5565 251.7135 -113754.3050 1352.4752 1.6159 0.0000 35366.0400 -53217.0346 309.8552 -88583.0746 -53034.4861 309.0927 -11945.1079 374.5285 455261.6823 -20.6351 -16.8092 SMD 1735800 -24.1195 -3.08455 -12.503 0 -0 36.3361 PRESSURE: 1735800 -11757.8 73.7602 302.846 73.7602 -12296.8 -22.6085 305.707 -41.1691 -12734.7 GPRESSURE: 1735800 435.361 109.96 64.7359 21.1151 -15.537 -41.8472 321.709 137.868 -1007.17 PRESSAVG: 1735800 691.29 6.91153 161.572 6.91153 233.901 -67.7735 154.215 -79.7981 -988.987 GPRESSAVG: 1735800 684.197 -3.76494 163.054 19.5413 231.274 -68.1292 158.627 -89.1751 -995.967 ENERGY: 1735800 6322.1621 12126.4882 5048.9712 241.9994 -113171.0682 1195.9198 2.2996 0.0000 35025.3600 -53207.8679 306.8704 -88233.2279 -53023.0299 308.8968 -12263.0957 -195.7824 457100.9355 -21.2654 -26.8323 SMD 1735900 -24.1101 -3.35972 -12.1749 0 -0 13.4689 PRESSURE: 1735900 -11577.8 318.857 325.848 318.857 -12044.5 109.238 331.371 94.7176 -12797.5 GPRESSURE: 1735900 558.348 175.136 129.189 250.998 321.692 91.3086 95.1536 2.39162 -766.07 PRESSAVG: 1735900 752.889 54.0981 178.349 54.0981 276.512 90.9032 184.844 74.0395 -1089.33 GPRESSAVG: 1735900 753.503 52.9499 171.694 55.5433 278.511 93.9879 183.516 74.7529 -1087.65 ENERGY: 1735900 6456.6591 12251.0320 5023.3475 245.7628 -113788.8460 1417.1951 1.3035 0.0000 35131.8473 -53261.6986 307.8034 -88393.5460 -53079.1593 307.9847 -12139.9534 37.9900 456472.1568 -19.9770 -18.5460 SMD 1736000 -23.8873 -3.1964 -12.4305 0 -0 31.1597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1736000 -11303.8 117.13 208.686 117.13 -11944.8 68.0233 216.172 57.392 -12219.5 GPRESSURE: 1736000 541.956 276.048 -68.0355 298.924 202.758 20.1941 156.744 -30.7833 -678.978 PRESSAVG: 1736000 623.676 81.0376 217.774 81.0376 382.487 106.22 223.357 92.346 -990.544 GPRESSAVG: 1736000 623.119 90.592 229.724 77.2746 380.626 109.291 220.672 98.3198 -981.785 TIMING: 1736000 CPU: 40400.7, 0.0232991/step Wall: 40400.7, 0.0232991/step, 27.5965 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1736000 6341.1860 12267.5774 4984.1259 241.2413 -113420.5663 1224.7818 1.9736 0.0000 35097.9861 -53261.6942 307.5067 -88359.6803 -53082.1232 308.6184 -11822.7067 21.9121 456239.7108 5.2064 7.3199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1736000 WRITING COORDINATES TO DCD FILE AT STEP 1736000 WRITING COORDINATES TO RESTART FILE AT STEP 1736000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1736000 FINISHED WRITING RESTART VELOCITIES SMD 1736100 -23.6401 -3.21957 -12.1045 0 -0 8.4383 PRESSURE: 1736100 -11507.7 216.804 57.2031 216.804 -11906.8 -88.8539 53.0528 -98.6784 -13439.5 GPRESSURE: 1736100 668.778 197.483 -116.71 217.034 419.964 60.6227 -50.4515 -199.255 -1623.87 PRESSAVG: 1736100 634.426 5.81181 129.344 5.81181 331.736 82.5817 128.946 68.7942 -1030.8 GPRESSAVG: 1736100 638.834 -8.38556 124.496 14.5285 338.065 70.2611 135.311 67.6855 -1032.37 ENERGY: 1736100 6331.8955 12140.7075 5034.5438 249.1314 -113687.5700 1375.9050 1.6178 0.0000 35227.7590 -53326.0100 308.6437 -88553.7691 -53138.8000 308.4928 -12284.6550 -178.3745 455568.8656 -21.5465 -18.4908 SMD 1736200 -23.835 -3.34523 -12.2844 0 -0 20.8697 PRESSURE: 1736200 -12013.9 191.103 8.65264 191.103 -12167 -297.122 -2.46425 -301.887 -13229.4 GPRESSURE: 1736200 647.399 268.92 127.993 194.632 380.958 -243.271 -117.335 -68.8762 -1092.62 PRESSAVG: 1736200 701.763 24.3598 76.5918 24.3598 481.531 18.0124 66.2285 14.2032 -1145.92 GPRESSAVG: 1736200 710.239 35.5285 75.1443 23.8673 481.699 18.1061 59.4457 16.5256 -1143.79 ENERGY: 1736200 6421.1549 12174.4834 5019.8214 232.1474 -113734.8536 1294.6366 1.2574 0.0000 35297.2717 -53294.0808 309.2527 -88591.3524 -53109.0190 308.8815 -12470.1100 -21.4193 455026.3415 12.4567 16.0496 LDB: ============= START OF LOAD BALANCING ============== 40449.8 LDB: ============== END OF LOAD BALANCING =============== 40449.8 SMD 1736300 -23.9225 -3.42399 -12.4717 0 -0 33.8158 PRESSURE: 1736300 -11702.8 -71.8488 -56.0473 -71.8488 -12595.5 67.1413 -73.1626 66.2971 -13168.6 GPRESSURE: 1736300 725.078 167.695 -8.62681 -132.331 -88.6741 23.8198 50.0454 -40.6433 -1001.19 PRESSAVG: 1736300 812.036 -38.6855 18.9623 -38.6855 342.082 39.3394 4.85416 35.6033 -1070.33 GPRESSAVG: 1736300 807.056 -42.1914 25.3947 -45.4455 338.043 44.8185 6.21441 31.2922 -1069.33 ENERGY: 1736300 6407.9455 12309.1916 5068.1624 242.7059 -113631.0707 1337.3136 1.3078 0.0000 35013.1681 -53251.2757 306.7636 -88264.4438 -53071.0649 308.2372 -12488.9590 -121.5949 455791.0608 27.9294 25.2550 LDB: ============= START OF LOAD BALANCING ============== 40452.2 LDB: TIME 40452.2 LOAD: AVG 1.53643 MAX 1.58004 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25447 LDB: TIME 40452.2 LOAD: AVG 1.53643 MAX 1.58004 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25447 LDB: ============== END OF LOAD BALANCING =============== 40452.2 SMD 1736400 -24.1087 -3.32092 -12.7729 0 -0 54.6703 PRESSURE: 1736400 -11942.7 -236.363 345.334 -236.363 -11575.7 229.438 328.159 229.416 -13369.6 GPRESSURE: 1736400 861.106 -18.3044 428.406 -129.001 743.692 47.5664 208.861 147.196 -706.705 PRESSAVG: 1736400 727.501 58.6696 55.8229 58.6696 361.451 107.81 37.9293 108.558 -1094.48 GPRESSAVG: 1736400 728.632 67.5745 53.5696 59.43 366.274 92.2136 22.3339 110.608 -1096.31 ENERGY: 1736400 6372.3177 12308.6801 4991.7039 254.7890 -113639.9596 1348.6447 0.9689 0.0000 35138.9778 -53223.8774 307.8659 -88362.8552 -53040.8907 308.9557 -12295.9566 299.3642 454548.4919 -1.8432 -0.4672 SMD 1736500 -24.4645 -3.35891 -13.1475 0 -0 80.6309 PRESSURE: 1736500 -12097.9 -145.097 -232.319 -145.097 -12617.1 57.6434 -251.946 55.0264 -14155.4 GPRESSURE: 1736500 531.76 -283.747 -151.235 -38.1798 -167.968 -51.7794 18.2259 -33.1802 -1547.11 PRESSAVG: 1736500 790.586 -24.0975 32.3715 -24.0975 365.492 23.4995 16.7469 24.0892 -1159.55 GPRESSAVG: 1736500 788.218 -29.2941 27.3738 -18.3158 356.483 42.8087 39.6702 27.2871 -1159.97 ENERGY: 1736500 6325.9457 12344.2182 5041.4101 231.5633 -113273.6983 1066.4539 1.4365 0.0000 34989.8901 -53272.7804 306.5597 -88262.6706 -53087.5752 307.9529 -12956.8113 -394.4397 455916.8701 -1.1566 -5.0910 SMD 1736600 -24.5638 -3.85458 -13.2721 0 -0 89.2153 PRESSURE: 1736600 -11680.5 -350.144 157.385 -350.144 -11866.4 236.559 156.025 228.591 -13384.8 GPRESSURE: 1736600 850.942 -202.979 85.3545 -177.014 267.313 205.819 104.353 69.9505 -1138.32 PRESSAVG: 1736600 605.269 -30.5741 73.3392 -30.5741 484.804 144.879 65.4599 136.935 -1155.59 GPRESSAVG: 1736600 609.639 -34.1039 79.1089 -29.1644 476.057 139.962 57.5656 124.213 -1155.72 ENERGY: 1736600 6304.8884 12272.1666 5028.4842 253.6294 -113535.0760 1296.4459 2.1915 0.0000 35123.8043 -53253.4656 307.7329 -88377.2699 -53074.9313 308.3633 -12310.5863 -6.6900 455770.6683 -21.8400 -23.3430 SMD 1736700 -24.654 -4.10905 -13.2089 0 -0 84.7579 PRESSURE: 1736700 -11522.1 -254.82 -130.203 -254.82 -11892.5 -226.672 -140.353 -229.758 -13222.9 GPRESSURE: 1736700 952.296 -194.308 -36.356 -152.929 173.772 -53.9355 -196.207 -22.3531 -1003.9 PRESSAVG: 1736700 619.321 -105.767 26.134 -105.767 391.658 -143.439 21.1423 -149.951 -961.684 GPRESSAVG: 1736700 613.58 -109.845 29.5942 -116.498 401.77 -145.798 17.955 -139.254 -974.412 ENERGY: 1736700 6461.5846 12132.8883 5034.4775 250.5722 -113618.6369 1362.8761 3.2238 0.0000 35102.9465 -53270.0679 307.5502 -88373.0144 -53093.6971 308.2571 -12212.4974 40.7214 454624.5942 16.4317 13.6460 SMD 1736800 -24.6879 -4.08979 -12.7735 0 -0 54.4341 PRESSURE: 1736800 -11578.6 -253.592 115.746 -253.592 -11530.5 180.868 107.626 182.714 -13675.3 GPRESSURE: 1736800 604.843 172.836 200.676 -271.938 334.352 143.151 144.702 49.295 -1182.8 PRESSAVG: 1736800 522.043 -73.2678 129.931 -73.2678 501.089 46.2131 120.538 46.7663 -1062.51 GPRESSAVG: 1736800 524.627 -56.3183 121.278 -77.9576 497.149 54.101 119.321 40.7163 -1059.04 ENERGY: 1736800 6334.8378 12244.2507 5018.0452 245.8067 -113476.1906 1372.3026 2.6086 0.0000 35031.7003 -53226.6388 306.9260 -88258.3390 -53041.2993 308.0043 -12261.4551 -81.2033 455375.0216 -13.1279 -12.4212 SMD 1736900 -24.4789 -3.85317 -11.9754 0 0 -1.08063 PRESSURE: 1736900 -11608.4 -203.073 96.7745 -203.073 -11597.7 362.892 90.1715 370.724 -13300.2 GPRESSURE: 1736900 605.491 -43.5361 116.954 -47.9336 76.0679 248.336 38.4118 269.609 -1139.91 PRESSAVG: 1736900 717.078 -124.946 166.311 -124.946 464.306 20.6678 156.731 18.303 -1173.62 GPRESSAVG: 1736900 714.435 -127.416 171.005 -123.436 467.136 19.0797 160.305 17.6905 -1174.19 ENERGY: 1736900 6487.8617 12209.5189 5002.5453 244.0882 -113382.6313 1255.5865 3.3329 0.0000 35100.9704 -53078.7273 307.5329 -88179.6978 -52901.9190 308.2733 -12168.7377 -152.7847 455692.9538 2.5890 2.4597 SMD 1737000 -24.3465 -3.43196 -11.9825 0 0 -0.662502 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1737000 -11519.8 -245.417 40.9544 -245.417 -11930.6 -166.874 33.592 -171.648 -13139.4 GPRESSURE: 1737000 587.706 -92.4861 45.7239 -219.934 8.01991 49.179 25.2817 -68.5995 -1075.63 PRESSAVG: 1737000 576.773 -48.1912 87.6247 -48.1912 437.296 -61.7374 79.2426 -63.2766 -973.666 GPRESSAVG: 1737000 582.349 -48.9402 86.2202 -48.248 428.874 -59.1129 78.2009 -72.4389 -967.675 TIMING: 1737000 CPU: 40424.1, 0.0234249/step Wall: 40424.1, 0.0234249/step, 27.7389 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1737000 6415.4612 12278.6765 4969.3718 241.9726 -113167.2751 1167.6015 1.5768 0.0000 35054.0140 -53038.6007 307.1215 -88092.6148 -52857.5382 308.3500 -12196.6077 -159.9680 456297.3135 13.4680 14.5157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1737000 WRITING COORDINATES TO DCD FILE AT STEP 1737000 WRITING COORDINATES TO RESTART FILE AT STEP 1737000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1737000 FINISHED WRITING RESTART VELOCITIES SMD 1737100 -24.2411 -3.33926 -12.3058 0 -0 21.7355 PRESSURE: 1737100 -11514.6 10.3776 663.87 10.3776 -12002.8 -165.398 665.658 -177.085 -12874.8 GPRESSURE: 1737100 709.185 -3.60601 143.552 124.513 301.486 -118.576 236.637 147.648 -828.696 PRESSAVG: 1737100 564.476 -49.6387 162.578 -49.6387 329.395 58.354 160.102 51.4372 -933.046 GPRESSAVG: 1737100 562.717 -52.7738 164.444 -40.7277 344.39 49.6927 162.472 64.9039 -935.589 ENERGY: 1737100 6378.7566 12237.8837 5063.7483 252.7959 -113230.3890 1122.0981 1.3950 0.0000 35073.9935 -53099.7178 307.2965 -88173.7113 -52915.2846 308.7448 -12130.7440 60.6583 455165.6978 -13.0584 -9.4939 SMD 1737200 -23.814 -3.29883 -12.4955 0 -0 34.8457 PRESSURE: 1737200 -11798.5 -228.886 329.949 -228.886 -11876.8 489.1 342.649 480.526 -13221 GPRESSURE: 1737200 510.705 -110.743 79.1885 -203.177 388.178 333.05 136.142 470.326 -1096.99 PRESSAVG: 1737200 770.064 5.78108 121.392 5.78108 288.355 -2.40446 128.204 -13.3133 -1034.63 GPRESSAVG: 1737200 763.829 5.37635 116.391 -6.21922 285.179 2.31109 128.131 -13.7691 -1023.23 ENERGY: 1737200 6368.1236 12230.4727 4983.1108 234.1817 -113637.7034 1401.7087 2.1573 0.0000 35261.4863 -53156.4623 308.9392 -88417.9486 -52969.7131 308.2869 -12298.7780 -66.0356 454593.1503 7.9311 8.5928 SMD 1737300 -23.1656 -3.16429 -12.7996 0 -0 55.9012 PRESSURE: 1737300 -11660.6 -319.193 78.288 -319.193 -11857.4 369.038 75.778 360.833 -13118.5 GPRESSURE: 1737300 642.228 -165.804 20.2524 -86.9247 395.352 226.41 69.3569 159.573 -897.391 PRESSAVG: 1737300 659.19 -26.47 127.76 -26.47 291.014 154 134.899 143.464 -1000.26 GPRESSAVG: 1737300 667.962 -29.5045 137.463 -18.889 292.961 154.217 138.756 137.843 -1013.68 ENERGY: 1737300 6308.2875 12312.7286 5016.0562 248.1136 -113612.8597 1430.6328 2.8033 0.0000 35121.6644 -53172.5735 307.7142 -88294.2378 -52989.3281 308.1072 -12212.1559 46.7297 455093.4934 -16.6848 -17.5842 SMD 1737400 -23.8871 -3.38435 -13.2112 0 -0 84.4299 PRESSURE: 1737400 -11366.4 -354.206 175.395 -354.206 -12123.5 -159.122 165.012 -166.563 -13520.5 GPRESSURE: 1737400 974.54 -270.95 315.222 -134.478 122.705 -144.549 -3.62741 29.603 -1355.3 PRESSAVG: 1737400 761.895 -3.54871 181.945 -3.54871 284.602 12.5312 172.558 6.24108 -930.196 GPRESSAVG: 1737400 757.699 -4.89285 174.83 -4.37001 274.469 8.95326 169.426 13.3146 -929.969 ENERGY: 1737400 6295.8010 12206.9048 4995.6860 248.5075 -113200.1482 908.8726 2.4712 0.0000 35411.7935 -53130.1117 310.2561 -88541.9051 -52939.2309 309.1409 -12336.7938 -86.0187 455616.5957 38.7671 34.0664 SMD 1737500 -24.0206 -3.33512 -13.1181 0 -0 77.8954 PRESSURE: 1737500 -11500.8 -809.922 374.1 -809.922 -12511.9 228.942 363.597 224.406 -13318.8 GPRESSURE: 1737500 596.785 -476.481 296.906 -579.12 -120.969 97.1819 108.123 128.906 -1286.07 PRESSAVG: 1737500 803.755 -91.1885 -23.746 -91.1885 169.759 53.0609 -34.7436 46.0532 -1031.56 GPRESSAVG: 1737500 805.35 -95.6524 -21.9418 -91.88 176.252 42.9505 -37.7278 48.7163 -1028.47 ENERGY: 1737500 6318.4605 12370.2977 4986.9550 261.3985 -113623.4550 1263.2445 1.4223 0.0000 35278.1037 -53143.5727 309.0848 -88421.6764 -52950.8537 309.7609 -12443.8362 -270.0853 455360.3245 -19.3493 -15.6231 SMD 1737600 -24.0195 -3.23897 -12.5089 0 -0 35.4972 PRESSURE: 1737600 -10685.9 -133.568 89.5815 -133.568 -12008.8 225.719 86.7083 216.546 -12817.1 GPRESSURE: 1737600 1533.12 191.883 21.7656 249.306 503.784 186.352 118.623 120.574 -682.308 PRESSAVG: 1737600 814.93 -31.422 183.798 -31.422 237.54 -36.0776 174.956 -41.2783 -1105.93 GPRESSAVG: 1737600 815.97 -16.5022 178.208 -28.9278 241.416 -18.178 178.196 -43.7752 -1108.41 ENERGY: 1737600 6306.2449 12231.3942 5001.9871 247.1685 -113756.5914 1602.0581 2.7011 0.0000 35220.0567 -53144.9809 308.5762 -88365.0376 -52960.3787 309.2695 -11837.2627 451.5324 454755.5151 -17.8194 -17.0066 SMD 1737700 -24.1182 -3.21565 -12.2582 0 -0 18.0109 PRESSURE: 1737700 -11821.8 -321.205 36.5753 -321.205 -12153.9 282.855 30.4651 275.539 -13532.2 GPRESSURE: 1737700 534.586 -141.928 28.8153 -144.901 153.903 68.0127 -43.6284 267.627 -1487.25 PRESSAVG: 1737700 802.719 -40.8811 -126.733 -40.8811 316.281 66.0267 -130.598 56.9414 -1116.46 GPRESSAVG: 1737700 802.454 -39.1067 -119.587 -37.1072 316.174 59.6439 -133.074 47.6019 -1116.64 ENERGY: 1737700 6300.3908 12381.6034 5057.8742 236.3076 -113309.2226 991.9426 1.8204 0.0000 35123.5738 -53215.7098 307.7309 -88339.2836 -53029.6870 309.6681 -12502.6192 -266.2541 455686.5332 0.8464 0.6633 SMD 1737800 -24.1546 -3.52237 -12.2385 0 -0 16.574 PRESSURE: 1737800 -11868.5 -255.184 -160.422 -255.184 -12141.3 -209.79 -165.771 -221.976 -13133.7 GPRESSURE: 1737800 820.642 -116.434 -185.557 -129.739 358.677 -31.8947 -3.47542 -140.708 -1074.4 PRESSAVG: 1737800 859.99 -81.5265 -29.9407 -81.5265 378.325 34.8616 -38.9437 28.5919 -1177.7 GPRESSAVG: 1737800 864.698 -95.2405 -29.6098 -74.9437 370.193 40.0727 -32.94 37.3783 -1171.82 ENERGY: 1737800 6327.7848 12076.9128 5023.4618 261.9342 -113485.4049 1228.6754 1.1275 0.0000 35177.1623 -53388.3462 308.2004 -88565.5084 -53207.2178 308.3482 -12381.1711 34.9717 454713.8576 20.2039 21.0224 SMD 1737900 -24.129 -3.86213 -12.2238 0 -0 15.4809 PRESSURE: 1737900 -11428.7 -257.544 -106.407 -257.544 -11671.2 62.3697 -110.912 37.3421 -13572.7 GPRESSURE: 1737900 850.294 151.856 27.8408 -184.354 376.331 209.452 -146.803 200.866 -1279.02 PRESSAVG: 1737900 771.301 -1.7631 -7.12257 -1.7631 400.792 67.8593 -14.6518 48.4792 -1122.86 GPRESSAVG: 1737900 762.294 -2.04738 -0.027091 -14.4562 408.923 53.5305 -21.4277 58.2283 -1122.62 ENERGY: 1737900 6260.4933 12307.7134 5006.0024 267.0963 -113695.8997 1386.5675 1.5676 0.0000 35122.8128 -53343.6466 307.7242 -88466.4593 -53159.9528 307.8532 -12224.1786 -17.4663 455022.3498 16.4126 16.1984 SMD 1738000 -23.6915 -3.74203 -12.2391 0 -0 16.4742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1738000 -11718.4 29.059 -33.5045 29.059 -11507.4 193.387 -33.2953 167.647 -13482.1 GPRESSURE: 1738000 672.371 194.564 -70.7304 77.8627 637.642 277.477 0.725521 179.173 -903.721 PRESSAVG: 1738000 749.445 -70.6023 47.0065 -70.6023 451.482 115.555 43.3308 89.9931 -1184.76 GPRESSAVG: 1738000 752.92 -67.6787 40.9105 -70.1913 448.392 126.951 44.3913 89.5452 -1186.12 TIMING: 1738000 CPU: 40447.3, 0.0232288/step Wall: 40447.3, 0.0232288/step, 27.5003 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1738000 6316.5376 12232.6777 4981.0605 258.4654 -113521.9511 1295.8192 1.7692 0.0000 35209.0232 -53226.5985 308.4796 -88435.6217 -53041.8312 308.5730 -12235.9743 135.4311 455299.8475 5.3888 5.0625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1738000 WRITING COORDINATES TO DCD FILE AT STEP 1738000 WRITING COORDINATES TO RESTART FILE AT STEP 1738000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1738000 FINISHED WRITING RESTART VELOCITIES SMD 1738100 -23.857 -3.29609 -12.216 0 -0 14.8007 PRESSURE: 1738100 -11578.8 18.8824 252.715 18.8824 -11133.6 -46.7109 249.196 -63.9245 -13725.1 GPRESSURE: 1738100 893.633 125.054 294.443 -23.8677 601.488 43.9256 355.907 18.0545 -1304.75 PRESSAVG: 1738100 776.354 -26.8967 -0.0894264 -26.8967 587.495 81.4719 -2.53441 57.9531 -1276.13 GPRESSAVG: 1738100 768.121 -33.6363 6.00891 -23.2035 585.799 84.3058 -3.03848 40.5708 -1275.25 ENERGY: 1738100 6386.2863 12235.3949 5055.8497 248.8737 -113396.9472 1267.8646 0.7374 0.0000 34930.3223 -53271.6183 306.0378 -88201.9406 -53091.7538 307.6144 -12145.8336 63.4582 455338.2688 29.2393 26.2227 SMD 1738200 -24.2036 -3.01149 -12.4377 0 -0 30.1344 PRESSURE: 1738200 -11583.6 -32.4799 -219.347 -32.4799 -11413.9 -316.346 -226.365 -334.965 -13559.9 GPRESSURE: 1738200 858.997 -68.7442 -7.10736 -145.972 727.486 -124.922 -15.2212 -34.9545 -1292.2 PRESSAVG: 1738200 706.325 10.3992 152.561 10.3992 625.253 19.9613 144.496 2.59615 -1269.58 GPRESSAVG: 1738200 710.548 10.791 147.697 -0.894911 622.816 18.5297 141.208 10.8781 -1260.92 ENERGY: 1738200 6347.9686 12250.9223 5057.6776 249.5096 -113619.1343 1273.3991 0.9918 0.0000 35088.9825 -53349.6829 307.4278 -88438.6654 -53166.6919 308.5383 -12185.8057 98.0931 455568.6313 20.6657 24.1477 SMD 1738300 -24.2316 -2.95424 -12.4533 0 -0 31.1496 PRESSURE: 1738300 -11215.1 -334.594 19.9744 -334.594 -10743.8 523.178 8.38163 505.827 -13169.3 GPRESSURE: 1738300 1407.6 -131.811 19.8778 -91.798 1479.05 613.845 -7.33711 628.026 -834.973 PRESSAVG: 1738300 737.073 12.6154 59.7828 12.6154 506.333 -40.9113 48.0866 -58.976 -1302.17 GPRESSAVG: 1738300 741.302 22.0913 61.7139 27.8878 512.228 -38.588 49.7656 -57.9438 -1311.94 ENERGY: 1738300 6335.2336 12249.5460 5020.1943 248.3962 -113780.6487 1506.7161 1.1095 0.0000 35138.6869 -53280.7662 307.8633 -88419.4531 -53098.4743 309.1570 -11709.4314 683.8928 454240.9571 -19.5894 -19.4708 SMD 1738400 -23.8449 -3.29541 -12.8455 0 -0 58.3293 PRESSURE: 1738400 -11530.8 -66.3425 -43.3775 -66.3425 -12155.8 -439.547 -65.7682 -457.47 -13616.3 GPRESSURE: 1738400 843.458 174.586 -64.2036 -10.6882 309.769 -172.546 62.7689 -318.985 -1318.61 PRESSAVG: 1738400 650.836 -23.2766 88.8184 -23.2766 493.09 30.809 70.529 13.9061 -1143.27 GPRESSAVG: 1738400 644.201 -12.7513 85.9318 -36.5123 493.19 26.7043 76.7958 8.60995 -1140.07 ENERGY: 1738400 6348.5334 12312.4853 4994.4007 259.0507 -113588.3264 1255.6058 1.5573 0.0000 35192.9430 -53223.7501 308.3387 -88416.6931 -53038.7360 308.6088 -12434.2782 -55.1274 454100.1324 0.2177 -0.8944 SMD 1738500 -23.6847 -3.40082 -13.1928 0 -0 82.3862 PRESSURE: 1738500 -11829.7 -405.07 118.459 -405.07 -11632.2 -213.976 114.481 -237.767 -13660.6 GPRESSURE: 1738500 632.803 -273.937 146.651 -240.054 589.464 -29.9973 135.5 -49.9444 -1456.4 PRESSAVG: 1738500 811.941 -23.5665 32.4928 -23.5665 327.764 -53.544 21.2324 -71.478 -1136.98 GPRESSAVG: 1738500 811.468 -44.4961 32.5145 -15.2895 320.506 -49.3323 19.6121 -70.1499 -1132.53 ENERGY: 1738500 6282.1818 12284.5554 5003.4369 248.6351 -113678.3531 1295.7344 1.4217 0.0000 35394.4370 -53167.9509 310.1040 -88562.3878 -52981.1900 309.8558 -12374.1669 -78.0456 455164.4055 0.9075 -0.1843 SMD 1738600 -24.2819 -3.6266 -13.0152 0 -0 69.978 PRESSURE: 1738600 -10841.8 160.705 -192.717 160.705 -11575.1 -1.92231 -198.937 -31.9592 -12533.2 GPRESSURE: 1738600 1372.48 218.587 -28.4995 297.126 674.087 126.57 -1.52965 -63.0005 -415.691 PRESSAVG: 1738600 700.728 34.7634 59.0233 34.7634 436.243 28.486 52.3257 -0.420201 -1082.06 GPRESSAVG: 1738600 700.081 37.7505 46.625 31.0314 441.553 30.8681 51.5712 -0.984009 -1090.08 ENERGY: 1738600 6334.7113 12366.9512 4995.5264 249.3286 -113898.1309 1648.0553 2.6905 0.0000 35234.3846 -53066.4831 308.7018 -88300.8677 -52889.1870 309.8455 -11649.9994 543.6262 455106.6831 18.3050 17.1862 SMD 1738700 -24.5599 -3.41136 -12.8162 0 -0 56.0838 PRESSURE: 1738700 -11326.1 196.165 241.953 196.165 -11348.9 393.775 223.789 366.299 -13683.2 GPRESSURE: 1738700 550.451 37.9961 24.3661 34.618 562.157 140.224 156.691 238.361 -1261.05 PRESSAVG: 1738700 796.331 4.2328 100.756 4.2328 314.388 43.166 88.736 11.659 -1151.8 GPRESSAVG: 1738700 809.587 17.0017 113.96 7.22819 310.593 33.7448 97.7216 16.5187 -1142.87 ENERGY: 1738700 6338.6875 12339.3968 4998.0083 257.8576 -113516.6957 1336.7059 2.9410 0.0000 35093.9999 -53149.0987 307.4718 -88243.0986 -52966.5756 309.9296 -12119.4001 -49.4805 456228.3009 -13.6933 -7.5650 SMD 1738800 -25.1289 -3.67799 -13.112 0 -0 76.5676 PRESSURE: 1738800 -11614.3 283.412 94.106 283.412 -11538.4 259.249 85.7052 243.571 -13380.7 GPRESSURE: 1738800 536.015 188.126 2.23388 167.632 476.502 251.393 106.895 88.6277 -1123.01 PRESSAVG: 1738800 820.103 60.8474 34.6323 60.8474 389.916 97.9413 22.6713 77.5792 -1169.92 GPRESSAVG: 1738800 810.086 57.1834 29.3595 49.6811 398.072 101.134 13.3824 65.5206 -1174.15 ENERGY: 1738800 6396.3444 12355.2986 5003.9093 257.4892 -113449.3838 1213.3584 1.6750 0.0000 35047.3711 -53173.9379 307.0633 -88221.3090 -52990.7102 309.0052 -12177.8015 -36.8302 455923.3632 13.3682 11.3352 SMD 1738900 -24.8726 -4.05757 -13.3739 0 -0 94.6914 PRESSURE: 1738900 -11557.9 -42.352 106.851 -42.352 -12579.4 -343.826 104.51 -366.634 -13725.4 GPRESSURE: 1738900 841.002 -27.1842 105.83 90.5716 -65.9402 -87.9053 208.243 -2.72306 -1424.46 PRESSAVG: 1738900 802.678 6.20641 102.94 6.20641 351.381 130.138 96.2555 107.777 -1084.88 GPRESSAVG: 1738900 811.742 5.39609 105.409 11.7495 351.38 128.79 104.361 116.205 -1093.71 ENERGY: 1738900 6443.2901 12119.8174 5030.7321 249.3874 -113475.3223 1254.1769 2.5633 0.0000 35162.0541 -53213.3010 308.0680 -88375.3552 -53040.8471 308.2340 -12620.8954 -216.4670 456292.4681 23.0589 23.1380 SMD 1739000 -24.4256 -4.14534 -13.3255 0 -0 91.2578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1739000 -11505.3 -85.0515 479.2 -85.0515 -12906.6 251.247 472.539 233.308 -13900.3 GPRESSURE: 1739000 766.996 50.2049 498.686 -105.328 -141.014 200.735 322.588 285.837 -1760.91 PRESSAVG: 1739000 825.197 7.31522 104.846 7.31522 244.011 135.26 100.005 115.107 -1014.17 GPRESSAVG: 1739000 809.41 0.486097 107.728 8.07772 249.412 137.008 94.7807 120.021 -1005.08 TIMING: 1739000 CPU: 40470.5, 0.0231887/step Wall: 40470.5, 0.0231887/step, 27.4465 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1739000 6420.8971 12219.9129 5005.8748 239.9986 -113959.4179 1510.4214 1.8217 0.0000 35267.9427 -53292.5488 308.9958 -88560.4915 -53109.2892 308.8437 -12770.7101 -378.3086 455821.2956 18.3444 17.9135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1739000 WRITING COORDINATES TO DCD FILE AT STEP 1739000 WRITING COORDINATES TO RESTART FILE AT STEP 1739000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1739000 FINISHED WRITING RESTART VELOCITIES SMD 1739100 -24.2364 -4.31857 -13.2218 0 -0 83.9867 PRESSURE: 1739100 -11447.2 312.972 -296.44 312.972 -11751.5 220.935 -315.931 209.656 -12704.7 GPRESSURE: 1739100 986.737 245.439 -158.505 199.805 762.409 113.67 -324.229 66.8538 -798.562 PRESSAVG: 1739100 746.863 -45.3204 57.1128 -45.3204 298.895 37.7709 42.5976 25.3068 -1017.14 GPRESSAVG: 1739100 748.852 -42.2256 48.2264 -37.3798 283.716 33.5186 33.6825 16.1492 -1019.61 ENERGY: 1739100 6324.6503 12205.5465 5028.7465 239.2807 -113603.4885 1308.6773 1.9986 0.0000 35128.7831 -53365.8056 307.7765 -88494.5886 -53186.3556 308.8604 -11967.8244 316.8612 456071.9556 9.5400 4.3193 SMD 1739200 -24.09 -4.1414 -12.3905 0 -0 26.1582 PRESSURE: 1739200 -11473.8 266.273 83.0412 266.273 -12115 -23.1062 70.6804 -24.4338 -12434.4 GPRESSURE: 1739200 744.86 162.869 -87.8389 169.016 196.516 55.09 78.7608 1.3684 -517.917 PRESSAVG: 1739200 702.954 32.3261 72.7017 32.3261 358.789 113.993 59.9743 105.256 -1058.72 GPRESSAVG: 1739200 711.97 32.4714 69.9849 31.7792 354.47 117.729 65.5852 110.768 -1067.71 ENERGY: 1739200 6383.4512 12293.3718 5023.0688 241.6544 -113698.5756 1334.0030 1.8818 0.0000 35048.5512 -53372.5934 307.0736 -88421.1446 -53191.9137 308.0847 -12007.7452 141.1532 456299.6343 1.0083 -0.4243 SMD 1739300 -23.913 -3.8874 -11.8965 0 0 -8.23542 PRESSURE: 1739300 -11397.9 341.137 246.501 341.137 -11603.7 79.8406 232.049 75.6304 -13266.2 GPRESSURE: 1739300 399.83 -25.1936 25.7997 75.3959 257.996 97.6123 120.387 209.332 -1239.47 PRESSAVG: 1739300 742.659 61.969 5.5441 61.969 329.8 135.655 -8.43734 131.264 -1086.52 GPRESSAVG: 1739300 739.198 62.7884 16.6165 52.6937 332.531 135.504 -14.3802 136.634 -1074.85 ENERGY: 1739300 6322.7322 12332.8994 4995.0772 251.3540 -113677.5124 1223.9041 3.9029 0.0000 35137.6048 -53410.0378 307.8538 -88547.6426 -53219.2966 307.5204 -12089.2809 -193.8828 456410.8799 -4.6864 -1.0404 SMD 1739400 -23.5058 -3.74354 -11.9001 0 0 -8.04935 PRESSURE: 1739400 -11064.5 187.269 126.041 187.269 -11495.6 172.914 125.797 164.933 -13081.5 GPRESSURE: 1739400 758.71 41.1446 -14.332 150.926 607.851 170.944 66.4029 208.745 -1009.53 PRESSAVG: 1739400 732.778 83.4247 90.5948 83.4247 423.158 205.867 82.9443 200.491 -1088.44 GPRESSAVG: 1739400 733.303 89.01 90.1991 96.8184 435.307 208.76 94.1115 194.85 -1089.27 ENERGY: 1739400 6317.6079 12163.7700 5026.2990 267.0268 -113389.9347 1094.5554 3.5280 0.0000 34972.8319 -53544.3157 306.4102 -88517.1476 -53360.0243 306.8400 -11880.5438 119.0114 456634.0131 22.4975 26.4475 SMD 1739500 -23.6434 -3.90233 -11.6786 0 0 -23.511 PRESSURE: 1739500 -10992.3 214.105 423.256 214.105 -11942.1 94.8653 417.528 86.27 -13503.8 GPRESSURE: 1739500 1190.11 23.5857 215.924 126.13 640.806 172.881 58.7289 -8.22014 -1016.4 PRESSAVG: 1739500 708.785 84.1021 22.1731 84.1021 392.299 170.195 23.1864 160.542 -1120.5 GPRESSAVG: 1739500 708.255 79.093 13.0139 76.906 391.922 168.463 25.4887 156.833 -1118.19 ENERGY: 1739500 6354.1101 12109.2513 5039.4513 250.2871 -113853.3024 1449.2414 1.9282 0.0000 35067.8255 -53581.2074 307.2425 -88649.0329 -53394.5038 307.5006 -12146.0559 271.5051 455047.0736 -6.4707 -6.0035 SMD 1739600 -23.7175 -3.95387 -12.2829 0 -0 18.4079 PRESSURE: 1739600 -11546.8 338.225 -151.366 338.225 -12016.3 190.371 -160.356 179.485 -13376.9 GPRESSURE: 1739600 670.83 362.161 -104.775 234.535 390.448 228.978 -259.184 168.143 -1132.9 PRESSAVG: 1739600 705.961 149.059 61.7174 149.059 434.191 109.633 51.635 97.2607 -1151.36 GPRESSAVG: 1739600 704.372 147.675 74.2448 139.802 424.254 100.264 38.0424 109.156 -1150.08 ENERGY: 1739600 6426.4478 12240.2235 5052.1744 246.7000 -113654.1383 1293.6787 2.0148 0.0000 34841.7365 -53551.1625 305.2616 -88392.8990 -53364.9180 307.2702 -12313.3491 -23.8736 454942.4496 -3.7348 -7.1498 SMD 1739700 -24.0448 -4.20598 -13.2752 0 -0 87.2809 PRESSURE: 1739700 -11654.4 -173.046 -8.407 -173.046 -11984.3 47.6204 -30.8067 31.1799 -12669.3 GPRESSURE: 1739700 937.684 -98.0555 -58.2637 -132.247 508.504 -25.6255 81.2591 -62.2026 -736.675 PRESSAVG: 1739700 785.857 71.8253 45.7623 71.8253 344.303 167.068 29.0598 154.896 -1039.74 GPRESSAVG: 1739700 785.491 67.838 36.017 80.4952 347.072 173 36.7924 153.166 -1040.93 ENERGY: 1739700 6438.3042 12257.2360 5007.9809 254.9374 -113942.6578 1528.5311 2.1565 0.0000 34981.7173 -53471.7945 306.4881 -88453.5118 -53285.1291 307.3783 -12102.6514 236.5044 454788.9518 30.1392 30.5442 SMD 1739800 -24.625 -4.0565 -13.339 0 -0 91.6411 PRESSURE: 1739800 -11308.6 213.838 692.198 213.838 -12147.3 -216.434 669.087 -236.144 -13521.5 GPRESSURE: 1739800 946.38 244.137 384.188 102.982 104.569 -90.9338 441.984 -141.281 -1110 PRESSAVG: 1739800 696.419 183.675 128.378 183.675 348.064 99.5062 105.944 82.9656 -1103.03 GPRESSAVG: 1739800 692.217 190.817 129.22 176.195 346.883 101.116 100.895 78.0876 -1105.79 ENERGY: 1739800 6459.4902 12092.1900 5021.2467 256.8957 -113612.3226 1306.7762 3.1256 0.0000 35020.0769 -53452.5212 306.8241 -88472.5981 -53265.7301 307.1963 -12325.7840 -19.6833 455869.1468 -19.5171 -22.2284 SMD 1739900 -24.8261 -4.21007 -12.8038 0 -0 54.3879 PRESSURE: 1739900 -11529.9 470.559 305.062 470.559 -11545.8 -16.0672 294.209 -40.788 -13348.8 GPRESSURE: 1739900 612.775 123.381 365.73 265.357 321.895 -6.5235 220.51 -56.7509 -1201.14 PRESSAVG: 1739900 688.347 86.1114 177.074 86.1114 361.249 196.118 163.472 174.326 -1019.79 GPRESSAVG: 1739900 687.798 87.6933 174.223 88.1836 359.39 199.965 173.568 164.209 -1019.82 ENERGY: 1739900 6444.5865 12151.9936 5053.4229 274.5693 -113472.5462 1226.6701 4.1600 0.0000 34910.3851 -53406.7588 305.8631 -88317.1439 -53228.3235 307.3034 -12141.4916 -88.8226 455795.3177 9.9355 9.1225 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1740000 -24.6086 -3.95308 -12.4499 0 -0 29.7289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1740000 -10671 -17.9661 197.992 -17.9661 -11842 137.881 186.869 117.095 -13226.1 GPRESSURE: 1740000 1178.6 -174.111 58.9232 -312.562 467.795 179.506 228.326 179.346 -1114.82 PRESSAVG: 1740000 804.145 16.2666 183.886 16.2666 307.862 156.012 172.574 132.811 -1138.86 GPRESSAVG: 1740000 804.692 14.3794 190.999 18.8683 322.696 152.507 155.988 138.287 -1140.83 TIMING: 1740000 CPU: 40493.9, 0.0233631/step Wall: 40493.9, 0.0233631/step, 27.6463 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740000 6433.7116 12153.5345 5003.9314 254.2125 -113955.8518 1415.4099 2.8741 0.0000 35145.7171 -53546.4609 307.9249 -88692.1779 -53359.8475 307.7255 -11913.0031 177.1904 455815.9409 -8.9500 -4.4802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1740000 WRITING COORDINATES TO DCD FILE AT STEP 1740000 WRITING COORDINATES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART VELOCITIES SMD 1740100 -24.2961 -3.95563 -12.8698 0 -0 58.8363 PRESSURE: 1740100 -10835.1 -264.626 324.296 -264.626 -12079.3 253.326 315.808 243.309 -13542.6 GPRESSURE: 1740100 989.982 -263.233 4.26559 -235.826 471.335 298.726 339.849 127.34 -1267.99 PRESSAVG: 1740100 831.895 50.2746 189.394 50.2746 351.692 214.32 180.793 198.161 -1163.79 GPRESSAVG: 1740100 832.244 54.3205 179.369 41.5334 349.693 217.603 197.741 202.031 -1158.84 ENERGY: 1740100 6341.5576 12185.6221 5032.0453 245.1392 -113832.8799 1396.6436 2.6911 0.0000 35050.5611 -53578.6200 307.0912 -88629.1811 -53395.0346 307.9581 -12152.3160 64.4432 455963.0154 6.5990 7.6994 SMD 1740200 -24.1637 -4.29801 -13.065 0 -0 72.3304 PRESSURE: 1740200 -11308.6 154.615 140.656 154.615 -12282.3 -7.07484 136.091 -10.8729 -13072.9 GPRESSURE: 1740200 616.919 26.8584 196.527 98.3717 434.789 24.8219 4.49066 -61.2426 -1052.25 PRESSAVG: 1740200 792.772 -71.499 174.435 -71.499 234.934 91.9624 169.18 86.1878 -1082.26 GPRESSAVG: 1740200 797.557 -85.1916 181.865 -66.4379 232.655 84.3122 162.195 84.9818 -1088.05 ENERGY: 1740200 6399.3513 12156.5791 5010.2450 241.0028 -114149.0772 1611.8336 1.7578 0.0000 35114.7422 -53613.5654 307.6535 -88728.3076 -53428.6620 307.4086 -12221.2683 -0.1792 455088.3888 -18.1843 -19.2799 LDB: ============= START OF LOAD BALANCING ============== 40543 LDB: ============== END OF LOAD BALANCING =============== 40543 SMD 1740300 -23.6667 -4.47977 -12.8124 0 -0 54.7075 PRESSURE: 1740300 -11181.9 -133.486 118.342 -133.486 -12117.2 447.863 121.446 444.343 -13525.2 GPRESSURE: 1740300 1045.71 -129.085 180.994 -74.8748 211.328 421.421 -41.4949 351.035 -1185.74 PRESSAVG: 1740300 721.505 9.8578 77.8755 9.8578 353.586 110.186 77.3684 108.222 -1028.04 GPRESSAVG: 1740300 719.976 20.7318 80.1739 18.7062 349.679 107.319 75.3372 107.901 -1018.11 ENERGY: 1740300 6382.9683 12179.4213 5028.5335 253.1565 -114164.6650 1536.8414 4.6078 0.0000 35201.5501 -53577.5861 308.4141 -88779.1362 -53392.4291 308.0996 -12274.7392 23.7661 455236.8562 15.6824 17.1829 LDB: ============= START OF LOAD BALANCING ============== 40545.3 LDB: TIME 40545.3 LOAD: AVG 1.54392 MAX 1.58563 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25985 LDB: TIME 40545.3 LOAD: AVG 1.54392 MAX 1.58563 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25985 LDB: ============== END OF LOAD BALANCING =============== 40545.3 SMD 1740400 -23.412 -3.9176 -12.4929 0 -0 32.4406 PRESSURE: 1740400 -11861.8 -238.789 303.628 -238.789 -11787.9 -116.824 298.77 -116.483 -13378.9 GPRESSURE: 1740400 513.311 -15.01 237.429 -258.163 483.238 22.6358 15.3063 110.908 -1147.46 PRESSAVG: 1740400 566.813 -4.3486 88.8178 -4.3486 463.448 42.602 87.023 44.3479 -990.769 GPRESSAVG: 1740400 571.836 -6.8361 85.0508 -8.34087 457.23 56.3049 90.3962 47.8582 -997.706 ENERGY: 1740400 6429.3440 12118.9181 5030.0051 244.1092 -113646.6463 1275.8800 3.0340 0.0000 34992.0260 -53553.3299 306.5784 -88545.3559 -53372.2189 308.1144 -12342.8513 -50.3049 456934.2707 13.1636 10.4533 SMD 1740500 -23.899 -3.51568 -12.3907 0 -0 25.2685 PRESSURE: 1740500 -11628.8 -237.174 742.244 -237.174 -11386.4 348.218 729.935 353.214 -13169.2 GPRESSURE: 1740500 557.172 222.543 284.027 -123.739 597.539 305.238 283.39 268.073 -874.992 PRESSAVG: 1740500 570.14 -4.76168 146.469 -4.76168 538.132 157.971 136.92 159.289 -1120.56 GPRESSAVG: 1740500 568.574 -16.1938 148.267 1.06579 540.126 149.109 124.889 170.352 -1125.56 ENERGY: 1740500 6384.9664 12198.0620 5032.2153 245.9182 -113992.5514 1427.2275 0.6217 0.0000 35025.2972 -53678.2431 306.8699 -88703.5403 -53493.5580 307.4365 -12061.4599 93.2397 455281.4833 -4.0970 -5.6192 SMD 1740600 -24.6078 -3.9101 -12.6252 0 -0 41.4958 PRESSURE: 1740600 -11687.5 -457.42 432.392 -457.42 -11348.6 232.078 425.198 232.95 -12983.7 GPRESSURE: 1740600 577.043 -170.965 256.044 -295.169 724.6 383.554 109.964 143.233 -941.241 PRESSAVG: 1740600 558.886 -3.71565 267.591 -3.71565 399.072 39.6635 262.146 42.9625 -961.355 GPRESSAVG: 1740600 558.844 9.15032 267.002 -8.97476 403.728 47.1573 264.72 34.5042 -962.121 ENERGY: 1740600 6324.6034 12230.5608 5026.6043 252.1024 -113687.8275 1219.7441 0.5352 0.0000 34992.7494 -53640.9279 306.5847 -88633.6773 -53449.0323 307.2763 -12006.6123 120.1341 455769.6833 -1.1323 0.1504 SMD 1740700 -24.7011 -4.22732 -13.1803 0 -0 79.9921 PRESSURE: 1740700 -12339.2 331.982 323.623 331.982 -12516.2 284.961 304.034 287.745 -13069.1 GPRESSURE: 1740700 326.902 315.775 47.3528 248.843 -215.103 138.56 122.401 119.719 -1030.15 PRESSAVG: 1740700 625.852 150.726 142.707 150.726 362.135 63.7085 130.395 65.671 -1035.24 GPRESSAVG: 1740700 632.593 141.421 139.219 140.842 363.87 59.8096 141.165 71.4014 -1036.29 ENERGY: 1740700 6353.6509 12299.8000 5023.3504 258.8856 -113743.0111 1205.3943 1.5223 0.0000 34918.3291 -53682.0786 305.9327 -88600.4076 -53496.6430 307.2650 -12641.4936 -306.1159 455962.4046 -15.7501 -13.2767 SMD 1740800 -24.5372 -4.02325 -13.4212 0 -0 96.661 PRESSURE: 1740800 -11498.2 67.1555 259.023 67.1555 -11958.7 404.922 242.653 400.558 -12958.6 GPRESSURE: 1740800 701.422 183.611 148.273 52.9823 283.636 77.0891 262.56 246.219 -633.605 PRESSAVG: 1740800 619.045 140.526 141.31 140.526 338.13 84.7225 124.397 81.6475 -943.308 GPRESSAVG: 1740800 613.685 144.61 145.113 145.279 340.299 88.282 116.49 72.3913 -932.685 ENERGY: 1740800 6373.1682 12198.9769 5030.7076 237.9265 -113955.5221 1459.7942 1.2961 0.0000 35022.4105 -53631.2421 306.8446 -88653.6526 -53446.1944 306.6449 -12138.5184 117.1513 455635.0472 4.6222 7.0996 SMD 1740900 -24.239 -3.98201 -13.2062 0 -0 81.652 PRESSURE: 1740900 -11418.4 -49.741 153.785 -49.741 -11813.8 69.4531 136.535 59.8628 -12714.2 GPRESSURE: 1740900 863.658 19.5284 36.1712 30.7898 563.499 -105.274 -279.364 -10.3464 -468.036 PRESSAVG: 1740900 734.394 115.493 84.0469 115.493 273.803 52.2907 66.1328 42.7903 -1068.52 GPRESSAVG: 1740900 725.851 122.43 82.9118 108.447 273.234 51.4924 71.2795 39.2702 -1084.92 ENERGY: 1740900 6409.5120 12096.2450 5015.0886 253.9985 -113746.5094 1409.1290 1.7500 0.0000 34772.9492 -53787.8370 304.6590 -88560.7862 -53601.8081 307.2973 -11982.1048 319.7068 455364.3055 -20.1072 -28.6117 SMD 1741000 -24.2672 -3.67284 -12.8171 0 -0 54.5462 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1741000 -11213.4 -19.0305 113.379 -19.0305 -11335.5 13.922 109.094 0.248996 -12860 GPRESSURE: 1741000 1012.13 82.9623 -80.9181 -90.7767 750.817 73.5755 148.05 -246.424 -591.145 PRESSAVG: 1741000 699.634 59.4443 129.474 59.4443 302.072 39.7686 120.978 25.9441 -944.266 GPRESSAVG: 1741000 703.085 56.439 129.363 67.1252 298.77 41.2684 122.961 26.7422 -929.888 TIMING: 1741000 CPU: 40517.1, 0.0232143/step Wall: 40517.1, 0.0232143/step, 27.4638 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1741000 6337.8378 12305.1425 4962.5441 254.7729 -114021.7843 1431.0494 2.6176 0.0000 34952.7104 -53775.1097 306.2339 -88727.8201 -53587.7816 306.7323 -11802.9892 390.6007 454199.7635 19.1467 23.9890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1741000 WRITING COORDINATES TO DCD FILE AT STEP 1741000 WRITING COORDINATES TO RESTART FILE AT STEP 1741000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1741000 FINISHED WRITING RESTART VELOCITIES SMD 1741100 -24.1667 -3.1513 -12.5245 0 -0 34.1467 PRESSURE: 1741100 -11088.5 -12.6376 277.853 -12.6376 -12281.5 46.327 286.201 25.8468 -13504.3 GPRESSURE: 1741100 856.223 161.428 79.326 22.4951 1.07778 -45.7941 210.542 14.8721 -1303.64 PRESSAVG: 1741100 773.71 29.4491 109.876 29.4491 316.583 160.459 110.367 142.139 -1039.84 GPRESSAVG: 1741100 777.468 26.2791 111.831 35.917 315.398 157.875 107.924 157.137 -1044.96 ENERGY: 1741100 6342.4807 12278.2640 4970.7859 234.8184 -113838.7821 1259.4295 3.0868 0.0000 34977.5038 -53772.4128 306.4511 -88749.9167 -53582.2467 307.4073 -12291.4174 -148.7800 455004.7703 16.8183 15.9694 SMD 1741200 -24.0485 -3.25666 -12.585 0 -0 38.2845 PRESSURE: 1741200 -11162.1 -69.2386 379.425 -69.2386 -12224.8 246.926 379.87 226.782 -12962.8 GPRESSURE: 1741200 730.26 95.096 343.361 71.6369 308.098 197.98 318.796 228.769 -920.664 PRESSAVG: 1741200 768.951 88.0704 83.0554 88.0704 264.531 176.818 89.6402 157.36 -1074.81 GPRESSAVG: 1741200 765.026 95.7174 80.152 81.7239 274.199 176.531 87.466 145.89 -1078.32 ENERGY: 1741200 6361.3377 12334.0845 4990.6329 254.5766 -113713.7961 1120.3978 3.0029 0.0000 34939.8380 -53709.9257 306.1211 -88649.7637 -53524.0039 307.2322 -12116.5743 39.2315 455191.2406 -13.7745 -13.0314 SMD 1741300 -24.2079 -3.83732 -12.8184 0 -0 54.4302 PRESSURE: 1741300 -11167.3 130.521 244.663 130.521 -11831.6 19.2635 237.221 2.37056 -13528.4 GPRESSURE: 1741300 1084.02 246.888 158.544 373.67 275.443 37.3903 -44.3574 -117.693 -1146.42 PRESSAVG: 1741300 818.959 62.7436 192.373 62.7436 367.388 113.45 186.693 95.2909 -1194.7 GPRESSAVG: 1741300 827.613 64.8953 194.677 59.1023 359.937 122.753 186.739 92.9724 -1190.94 ENERGY: 1741300 6397.4676 12189.3331 4988.6771 248.9214 -113630.0157 1158.2614 1.8353 0.0000 35071.2391 -53574.2807 307.2724 -88645.5198 -53390.6568 307.7761 -12175.7380 71.0148 454425.6845 -2.7851 -1.1317 SMD 1741400 -24.6581 -4.00214 -12.6645 0 -0 43.6683 PRESSURE: 1741400 -11249.7 249.461 480.827 249.461 -11863.3 250.983 478.013 233.889 -13010.1 GPRESSURE: 1741400 965.574 285.934 307.05 154.417 457.542 221.708 182.006 267.93 -886.366 PRESSAVG: 1741400 809.054 16.6435 173.14 16.6435 285.292 114.916 168.592 97.335 -1124.87 GPRESSAVG: 1741400 805.479 4.72153 170.482 15.5831 289.135 106.554 165.422 93.9098 -1126.32 ENERGY: 1741400 6395.8799 12288.2853 5051.5614 275.2523 -114044.3686 1552.7071 1.6792 0.0000 34883.6823 -53595.3211 305.6291 -88479.0034 -53414.7437 307.8255 -12041.0297 178.9166 454322.9745 -10.1732 -10.5697 SMD 1741500 -24.5297 -3.33405 -12.5029 0 -0 32.3674 PRESSURE: 1741500 -11754.3 264.648 543.75 264.648 -12343.1 275.459 547.183 264.851 -13640.9 GPRESSURE: 1741500 672.78 227.149 327.553 221.68 244.737 168.984 377.667 98.0099 -1611.71 PRESSAVG: 1741500 875.048 116.634 126.562 116.634 345.289 111.862 127.859 98.0676 -1130.09 GPRESSAVG: 1741500 878.006 115.208 130.556 128.364 341.386 109.008 127.925 101.55 -1123.28 ENERGY: 1741500 6314.2928 12197.5598 5063.8308 242.3298 -114054.3728 1495.4069 0.9015 0.0000 35194.9091 -53545.1420 308.3559 -88740.0511 -53356.5633 308.1868 -12579.4288 -231.3983 454988.2918 30.0825 32.0373 SMD 1741600 -24.64 -3.26137 -12.6494 0 -0 42.4808 PRESSURE: 1741600 -11617.9 30.9419 221.378 30.9419 -11370.6 62.093 231.168 54.0313 -13679.3 GPRESSURE: 1741600 766.269 48.1054 108.8 214.429 752.744 23.1702 -27.2184 -33.1856 -1162.58 PRESSAVG: 1741600 652.532 148.262 170.035 148.262 541.174 102.319 176.679 93.3541 -1165.59 GPRESSAVG: 1741600 649.797 148.663 166.55 143.781 540.331 109.812 169.56 87.2311 -1169.63 ENERGY: 1741600 6421.8806 12360.7083 5031.7229 251.8809 -113725.1055 1154.0962 0.9958 0.0000 35008.0354 -53495.7854 306.7186 -88503.8208 -53309.7217 308.0789 -12222.5835 118.8092 455304.5758 9.3735 6.8343 SMD 1741700 -24.1007 -3.43652 -12.0445 0 -0 0.383838 PRESSURE: 1741700 -11674.1 -75.7168 100.175 -75.7168 -12155 75.1424 115.303 76.5295 -13258.3 GPRESSURE: 1741700 634.595 57.0758 120.375 65.2491 367.982 31.044 125.305 5.34432 -951.369 PRESSAVG: 1741700 721.447 106.176 173.859 106.176 444.691 129.018 184.181 126.367 -1144.2 GPRESSAVG: 1741700 716.875 100.648 166.114 108.215 442.824 137.784 198.891 131.209 -1143.03 ENERGY: 1741700 6380.0534 12199.2174 5005.4447 239.4733 -113658.9765 1134.7309 2.0276 0.0000 35159.7524 -53538.2768 308.0479 -88698.0291 -53351.5547 308.2870 -12362.4376 17.0694 455834.3803 7.3121 5.5568 SMD 1741800 -23.495 -3.45017 -12.2309 0 -0 13.2651 PRESSURE: 1741800 -11325.1 -83.6302 -110.263 -83.6302 -11525.4 398.018 -104.975 400.326 -13787.1 GPRESSURE: 1741800 918.412 -207.914 -176.842 -56.6518 601.825 405.379 -127.05 290.15 -1644.06 PRESSAVG: 1741800 684.176 97.2882 134.805 97.2882 410.938 87.4604 143.548 88.624 -1116.95 GPRESSAVG: 1741800 678.355 113.331 141.855 87.3761 407.804 86.1804 141.606 89.2683 -1122.82 ENERGY: 1741800 6443.6292 12415.0717 4974.0235 240.8918 -113825.4724 1203.8629 1.5561 0.0000 34960.3661 -53586.0711 306.3010 -88546.4372 -53404.3446 307.8508 -12212.5505 -41.2726 456021.3197 -7.2782 -12.2216 SMD 1741900 -23.5658 -3.90933 -12.2717 0 -0 16.0283 PRESSURE: 1741900 -11559.1 132.546 -41.2183 132.546 -11972.8 -45.8884 -44.0385 -55.2393 -13531.6 GPRESSURE: 1741900 537.447 73.915 -44.8016 161.048 341.592 64.3929 -57.9788 5.03589 -1421.69 PRESSAVG: 1741900 640.772 32.7363 74.8337 32.7363 467.337 141.533 75.9252 135.324 -1110.76 GPRESSAVG: 1741900 646.422 33.0204 74.1185 35.2688 470.501 136.111 70.9919 135.702 -1110.52 ENERGY: 1741900 6350.2583 12075.1583 4999.0841 260.1546 -113672.7443 1083.1895 1.1505 0.0000 35304.0192 -53599.7298 309.3119 -88903.7489 -53411.0514 307.3696 -12354.5102 -180.8853 455785.4570 -0.8828 2.1344 SMD 1742000 -23.9115 -3.87967 -12.5408 0 -0 34.6566 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1742000 -10687.7 -23.2476 51.0111 -23.2476 -11786.5 -136.254 38.8805 -143.557 -12774.1 GPRESSURE: 1742000 838.025 42.5936 48.8696 63.8369 519.408 58.002 279.211 -76.9965 -699.365 PRESSAVG: 1742000 622.934 31.4566 116.091 31.4566 414.834 105.05 108.938 99.1247 -1091.65 GPRESSAVG: 1742000 627.88 14.2674 106.727 37.8643 417.533 103.036 116.154 108.415 -1084.66 TIMING: 1742000 CPU: 40540.3, 0.0232167/step Wall: 40540.3, 0.0232167/step, 27.4602 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1742000 6328.5559 12244.1237 5034.2039 252.7183 -113717.2207 1182.7519 2.2848 0.0000 35015.8492 -53656.7329 306.7871 -88672.5821 -53470.8674 307.5572 -11749.4046 219.3560 454591.5128 -17.9605 -13.0828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1742000 WRITING COORDINATES TO DCD FILE AT STEP 1742000 WRITING COORDINATES TO RESTART FILE AT STEP 1742000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1742000 FINISHED WRITING RESTART VELOCITIES SMD 1742100 -24.2147 -4.39314 -12.773 0 -0 50.7174 PRESSURE: 1742100 -11750.8 0.320797 119.875 0.320797 -12613.2 300.096 121.518 298.243 -13633.2 GPRESSURE: 1742100 -24.2366 -64.2114 202.809 101.668 -336.282 399.037 252.864 327.207 -1537.32 PRESSAVG: 1742100 825.182 31.6104 115.459 31.6104 290.054 147.827 110.993 142.61 -1127.17 GPRESSAVG: 1742100 834.46 46.0772 124.143 30.7177 282.522 148.724 112.935 120.311 -1132.85 ENERGY: 1742100 6357.8578 12274.3402 5024.0751 255.1201 -113337.1942 949.9165 2.5742 0.0000 34902.0585 -53571.2517 305.7901 -88473.3101 -53382.7831 307.3946 -12665.7297 -632.6130 456492.3248 -3.9763 -5.2905 SMD 1742200 -24.3211 -4.36305 -13.0309 0 -0 68.5714 PRESSURE: 1742200 -11834 -76.809 78.3817 -76.809 -12420.2 189.024 72.966 179.819 -13379.7 GPRESSURE: 1742200 610.617 -56.0774 247.867 -56.2331 105.957 54.8661 219.274 181.545 -1189.67 PRESSAVG: 1742200 756.527 28.6971 133.636 28.6971 383.251 250.85 130.472 240.626 -1139.35 GPRESSAVG: 1742200 755.06 27.1073 141.841 29.0834 396.163 243.082 124.348 257.817 -1137.86 ENERGY: 1742200 6423.3152 12288.2536 5012.3061 251.9125 -113675.1800 1122.6804 2.7675 0.0000 35075.0880 -53498.8566 307.3061 -88573.9446 -53312.5011 307.3353 -12544.6595 -157.7002 455808.2657 0.1419 4.4551 SMD 1742300 -23.8576 -3.95883 -12.7297 0 -0 47.5705 PRESSURE: 1742300 -11375 -311.576 235.464 -311.576 -11862.7 312.98 232.142 315.069 -12806.1 GPRESSURE: 1742300 864.357 -137.099 148.097 -228.997 806.152 0.232475 117.547 100.152 -808.388 PRESSAVG: 1742300 682.574 -61.619 152.902 -61.619 387.319 109.595 147.075 105.577 -1068.02 GPRESSAVG: 1742300 679.048 -56.6784 141.505 -65.5392 386.032 112.539 147.293 94.9084 -1066.37 ENERGY: 1742300 6461.3624 12291.8606 5021.7165 243.8207 -113581.4371 1091.3589 1.8849 0.0000 34901.6981 -53567.7351 305.7870 -88469.4331 -53386.4886 307.6775 -12014.5900 287.3737 454847.8257 0.6246 -0.4307 SMD 1742400 -23.6021 -3.84144 -12.3723 0 -0 22.6687 PRESSURE: 1742400 -11801.7 -253.389 467.345 -253.389 -12059.4 353.019 471.411 352.624 -13137.7 GPRESSURE: 1742400 669.647 -77.5888 246.103 -136.081 326.385 132.529 298.511 87.2869 -1029.49 PRESSAVG: 1742400 719.54 -6.2495 161.107 -6.2495 375.001 183.185 160.24 184.826 -991.647 GPRESSAVG: 1742400 711.595 -11.821 159.586 -8.29092 366.172 181.996 162.907 194.276 -989.449 ENERGY: 1742400 6479.6615 12152.9746 5057.1693 285.0687 -113642.5966 1325.5999 1.7942 0.0000 34796.6009 -53543.7274 304.8662 -88340.3283 -53363.1625 306.6615 -12332.9139 -11.1528 455106.3977 34.2979 29.4392 SMD 1742500 -23.5296 -3.72259 -12.3721 0 -0 22.5848 PRESSURE: 1742500 -11481.6 -235.292 372.705 -235.292 -11976.1 108.883 388.808 104.517 -13459.9 GPRESSURE: 1742500 1021.71 -9.36195 300.701 38.6841 708.727 -117.589 169.427 53.701 -1138.06 PRESSAVG: 1742500 704.562 -13.0077 215.68 -13.0077 392.049 115.066 229.363 113.194 -1059.24 GPRESSAVG: 1742500 707.461 -8.60024 222.368 1.74564 408.054 127.575 219.457 111.959 -1063.75 ENERGY: 1742500 6383.7134 12184.1679 5090.7146 244.7458 -114035.0225 1437.1671 1.4516 0.0000 34999.1492 -53693.9128 306.6408 -88693.0621 -53508.9258 307.2997 -12305.8558 197.4594 453845.2805 12.4573 17.2537 SMD 1742600 -23.476 -3.69429 -12.3971 0 -0 24.2523 PRESSURE: 1742600 -11961.8 -264.487 34.0724 -264.487 -12153.2 82.8465 49.1331 83.3373 -14106.3 GPRESSURE: 1742600 499.91 -150.02 149.617 -106.479 407.254 163.487 171.427 90.5324 -1617.33 PRESSAVG: 1742600 761.257 18.5298 105.658 18.5298 464.471 19.283 118.869 16.9236 -1209.48 GPRESSAVG: 1742600 758.768 6.82068 107.246 16.2125 450.702 18.1008 123.121 24.259 -1205.13 ENERGY: 1742600 6386.4886 12172.2437 5076.6690 233.4806 -114338.0992 1621.4095 2.0517 0.0000 35089.8157 -53755.9403 307.4351 -88845.7561 -53565.7450 306.7901 -12740.4511 -236.7223 454031.5803 5.4159 1.4483 SMD 1742700 -23.6605 -3.50007 -12.6339 0 -0 40.6389 PRESSURE: 1742700 -11482.5 -460.672 167.1 -460.672 -12280.5 84.2742 183.296 90.7997 -13043.6 GPRESSURE: 1742700 850.885 -123.879 168.638 -404.57 496.032 48.908 7.66328 139.791 -823.834 PRESSAVG: 1742700 759.198 1.37183 75.1562 1.37183 398.314 28.3648 91.5031 32.903 -1090.78 GPRESSAVG: 1742700 754.491 5.61041 73.0378 -4.62071 398.07 14.5806 93.1775 29.3077 -1090.71 ENERGY: 1742700 6343.1120 12192.3072 5034.0114 264.5171 -114016.2670 1405.7124 2.2413 0.0000 35094.2368 -53680.1289 307.4739 -88774.3657 -53488.5571 307.6754 -12268.8599 174.3612 454821.5031 22.2438 20.6162 SMD 1742800 -23.6937 -3.36994 -12.5842 0 -0 37.1159 PRESSURE: 1742800 -11370.5 -587.425 284.998 -587.425 -11457.9 -592.345 307.989 -597.225 -13039.1 GPRESSURE: 1742800 825.722 -338.986 229.048 -481.265 719.822 -268.253 309.525 -226.132 -903.183 PRESSAVG: 1742800 651.005 -9.2568 113.618 -9.2568 394.166 -48.062 131.948 -49.9821 -1010.01 GPRESSAVG: 1742800 664.694 -9.99326 119.568 -19.118 397.213 -30.6507 124.444 -51.0133 -1017.07 ENERGY: 1742800 6432.6765 12074.0253 5025.8053 264.8382 -114019.0390 1437.2696 2.0045 0.0000 35149.6298 -53632.7897 307.9592 -88782.4194 -53446.2730 307.8415 -11955.8391 214.1202 454708.6079 11.7217 14.9450 SMD 1742900 -23.9999 -4.06112 -12.7405 0 -0 47.9026 PRESSURE: 1742900 -11548.8 73.641 -25.4871 73.641 -12145.3 -295.621 -12.7875 -301.773 -13427.6 GPRESSURE: 1742900 449.806 193.727 -44.8989 42.5155 72.1096 -335.15 -118.566 -342.634 -1346.51 PRESSAVG: 1742900 775.256 -22.2522 60.4097 -22.2522 373.146 -43.5661 73.0869 -50.1513 -1120.03 GPRESSAVG: 1742900 771.604 -12.029 51.2671 -19.0506 371.512 -56.1686 80.3059 -53.7736 -1118.13 ENERGY: 1742900 6512.4948 12288.6327 5046.4013 240.7462 -113954.4420 1222.5649 1.3240 0.0000 35117.1478 -53525.1303 307.6746 -88642.2781 -53340.3827 307.7246 -12373.9070 -274.8654 454786.4196 9.4558 8.3298 SMD 1743000 -23.9225 -4.01091 -12.4472 0 -0 27.4605 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1743000 -11626.7 7.66598 -81.5475 7.66598 -11559.5 35.0155 -73.0853 36.7022 -12894.9 GPRESSURE: 1743000 674.21 34.9044 -230.739 -66.4176 556.008 53.7586 -174.379 122.463 -674.265 PRESSAVG: 1743000 717.245 73.9511 122.493 73.9511 408.829 -54.8851 129.156 -58.8454 -1100.8 GPRESSAVG: 1743000 715.465 67.766 131.949 65.807 416.454 -52.0442 129.765 -60.0255 -1100.79 TIMING: 1743000 CPU: 40563.5, 0.0232197/step Wall: 40563.5, 0.0232197/step, 27.4573 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1743000 6381.7643 12193.8457 5036.3584 242.3816 -113903.9534 1387.6751 1.0273 0.0000 35036.0132 -53624.8877 306.9638 -88660.9009 -53435.0432 307.9177 -12027.0261 185.3175 454099.8381 8.4240 10.3777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1743000 WRITING COORDINATES TO DCD FILE AT STEP 1743000 WRITING COORDINATES TO RESTART FILE AT STEP 1743000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1743000 FINISHED WRITING RESTART VELOCITIES SMD 1743100 -23.6974 -3.52671 -12.1812 0 -0 8.90684 PRESSURE: 1743100 -11411.4 195.677 377.205 195.677 -11951.8 -68.5154 391.123 -64.0647 -12952.1 GPRESSURE: 1743100 571.799 28.1527 169.234 7.33499 383.693 -89.3254 33.423 24.0824 -864.491 PRESSAVG: 1743100 708.221 99.3972 61.6129 99.3972 206.13 -53.359 74.875 -52.6047 -957.525 GPRESSAVG: 1743100 705.526 94.7202 46.8174 113.653 206.454 -47.9222 81.6543 -57.0436 -949.173 ENERGY: 1743100 6384.1822 12195.3677 5024.7362 257.7742 -113847.6025 1498.8584 1.2347 0.0000 34907.1247 -53578.3245 305.8345 -88485.4492 -53397.3759 307.2500 -12105.1043 30.3338 454272.3223 -14.3914 -12.3975 SMD 1743200 -23.4203 -3.70273 -12.3768 0 -0 22.4305 PRESSURE: 1743200 -11591.5 402.608 320.57 402.608 -12025.1 -53.4659 325.293 -41.3687 -13539.3 GPRESSURE: 1743200 747.122 152.501 126.569 197.783 564.158 -85.9127 272.393 -55.2727 -1159.97 PRESSAVG: 1743200 654.034 116.182 84.9432 116.182 232.618 -15.3334 96.7692 -8.33678 -917.583 GPRESSAVG: 1743200 661.333 121.719 89.6314 113.135 231.798 -15.6153 89.8796 -1.96587 -928.662 ENERGY: 1743200 6455.8107 12087.7841 5034.3230 253.7155 -113615.3316 1182.2855 1.3998 0.0000 35199.2351 -53400.7779 308.3938 -88600.0130 -53212.6073 307.5095 -12385.3041 50.4377 453693.9014 -10.3105 -11.8439 SMD 1743300 -23.3329 -4.15773 -12.5029 0 -0 31.123 PRESSURE: 1743300 -11919.9 470.051 677.433 470.051 -12563.1 -350.509 690.433 -348.807 -13964.6 GPRESSURE: 1743300 480.402 356.119 566.627 312.711 -126.127 -202.682 506.643 -166.983 -1216.66 PRESSAVG: 1743300 737.775 83.4477 55.2714 83.4477 469.663 1.10777 64.8285 9.09053 -1176.82 GPRESSAVG: 1743300 744.421 79.4102 67.3494 87.8977 458.114 -6.15359 71.9967 0.835955 -1175.37 ENERGY: 1743300 6378.9317 12237.1481 5057.1871 228.1805 -113651.6124 1078.4598 1.8656 0.0000 35190.2612 -53479.5785 308.3152 -88669.8397 -53292.9105 308.0518 -12815.8713 -287.4614 453821.1951 10.2074 9.0554 SMD 1743400 -23.8371 -4.30816 -12.6137 0 -0 38.7507 PRESSURE: 1743400 -11524.6 202.64 -87.8372 202.64 -11788.3 -98.8952 -73.0017 -91.4242 -13611.4 GPRESSURE: 1743400 680.512 182.815 -94.5553 156.082 312.674 -177.053 -148.241 -83.2996 -1174.41 PRESSAVG: 1743400 722.854 126.166 77.3773 126.166 349.858 -19.69 91.2294 -14.16 -1181.73 GPRESSAVG: 1743400 704.313 123.133 77.556 119.762 362.27 -25.0063 85.4179 -13.4912 -1184.04 ENERGY: 1743400 6446.4092 12225.0303 5013.7369 257.2283 -113887.7413 1372.8612 3.0854 0.0000 35137.5342 -53431.8557 307.8532 -88569.3899 -53244.7274 308.0621 -12308.0941 -60.4064 453939.6579 -36.3380 -39.1516 SMD 1743500 -23.9291 -3.60496 -12.5183 0 -0 32.0513 PRESSURE: 1743500 -11404.4 367.218 50.114 367.218 -11436.6 12.8868 66.8428 23.435 -12734.7 GPRESSURE: 1743500 929.003 207.468 -7.816 376.551 899.078 -62.4466 76.8174 88.8341 -772.088 PRESSAVG: 1743500 743.3 134.902 68.6977 134.902 495.25 -35.1631 83.9921 -27.0743 -1157.22 GPRESSAVG: 1743500 760.164 129.834 57.5971 134.429 487.326 -34.0259 78.8617 -16.0288 -1156.67 ENERGY: 1743500 6477.0730 12088.2459 5038.9405 243.9570 -114032.0148 1510.6152 2.9103 0.0000 35217.6101 -53452.6629 308.5548 -88670.2730 -53267.9362 308.3183 -11858.5634 351.9977 453347.2515 27.1099 30.2744 SMD 1743600 -24.1719 -3.30549 -12.2784 0 -0 15.3153 PRESSURE: 1743600 -12276.5 266.177 242.468 266.177 -11684 -23.4127 253.062 -7.2545 -13247.5 GPRESSURE: 1743600 55.0863 174.081 239.619 147.73 397.129 183.805 198.28 235.306 -1138.11 PRESSAVG: 1743600 688.773 105.05 125.141 105.05 452.186 -7.35475 143.184 6.34274 -1242.65 GPRESSAVG: 1743600 689.208 113.973 134.19 115.287 450.579 3.16736 146.22 4.60126 -1240.15 ENERGY: 1743600 6591.0256 12156.8090 5021.7650 241.9481 -113875.2089 1464.8634 2.8384 0.0000 34994.0563 -53401.9031 306.5962 -88395.9594 -53221.8032 308.8245 -12402.6384 -228.6327 454998.2416 -33.8971 -33.4538 SMD 1743700 -23.8316 -3.66019 -12.4237 0 -0 25.3399 PRESSURE: 1743700 -11479.2 150.216 -13.3234 150.216 -11709.6 -402.487 -1.95885 -390.241 -12934.9 GPRESSURE: 1743700 983.652 -63.1526 160.486 42.6123 707.697 -397.247 240.25 -308.069 -607.019 PRESSAVG: 1743700 662.627 134.501 163.332 134.501 377.767 -13.1691 173.478 1.58386 -1090.4 GPRESSAVG: 1743700 658.337 132.742 163.671 141.256 374.447 -21.6708 175.483 -3.03998 -1082.67 ENERGY: 1743700 6373.0093 12215.1778 5036.4788 253.6819 -114000.5126 1549.6947 4.2633 0.0000 35257.9360 -53310.2709 308.9081 -88568.2069 -53118.9987 308.4482 -12041.2357 361.4435 454865.9389 -16.6672 -16.6274 SMD 1743800 -23.4493 -4.29644 -11.9475 0 0 -7.81922 PRESSURE: 1743800 -11156.7 210.732 95.588 210.732 -12131.6 185.252 107.688 188.153 -13204.4 GPRESSURE: 1743800 1084.37 -9.13727 -125.334 -28.6231 191.442 257.133 -76.3006 33.6867 -945.98 PRESSAVG: 1743800 784.46 124.17 49.807 124.17 281.14 -40.1043 61.2372 -31.3761 -1006.9 GPRESSAVG: 1743800 769.651 125.446 47.0332 111.04 286.525 -36.1558 59.8234 -32.1858 -1010.01 ENERGY: 1743800 6358.8131 12189.5207 4992.4589 257.7883 -113897.2363 1456.2355 5.1697 0.0000 35317.1279 -53320.1222 309.4267 -88637.2501 -53124.4419 307.9692 -12164.2624 109.9446 454984.3422 19.5681 15.3903 SMD 1743900 -23.7303 -4.65401 -12.4992 0 -0 30.448 PRESSURE: 1743900 -11720.6 -0.650939 -63.9085 -0.650939 -11838.4 26.2433 -54.1934 35.0069 -13700 GPRESSURE: 1743900 740.05 -34.4618 -9.90287 26.5023 458.454 48.5522 52.8773 186.369 -1363.52 PRESSAVG: 1743900 734.528 101.876 83.5513 101.876 358.791 85.5685 94.2737 93.7509 -1182.33 GPRESSAVG: 1743900 743.016 106.972 77.5139 95.0489 363.674 86.0248 86.6869 90.2078 -1185.23 ENERGY: 1743900 6538.0406 12172.0846 5048.1537 246.4497 -113491.3272 1094.1838 5.7498 0.0000 35147.5232 -53239.1416 307.9407 -88386.6648 -53057.4596 309.1299 -12419.6545 -55.0059 454048.3778 -29.6712 -26.1810 SMD 1744000 -24.4942 -4.54155 -12.8579 0 -0 55.2974 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1744000 -11706.2 -232.373 -124.81 -232.373 -12083.2 52.1112 -107.103 60.2442 -13440.3 GPRESSURE: 1744000 438.333 -223.781 -5.28475 -194.55 32.5664 186.027 -29.1115 75.999 -1087.71 PRESSAVG: 1744000 662.356 52.7167 45.1232 52.7167 399.985 64.5419 58.2362 72.3273 -1104.87 GPRESSAVG: 1744000 666.549 42.7301 56.2542 54.4077 389.053 53.6257 53.3353 86.644 -1094.39 TIMING: 1744000 CPU: 40586.8, 0.0232124/step Wall: 40586.8, 0.0232124/step, 27.4423 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1744000 6444.1375 12442.5504 4926.6160 256.6906 -113607.5807 1070.6338 4.4555 0.0000 35213.4389 -53249.0580 308.5183 -88462.4969 -53062.5475 308.8011 -12409.8971 -205.6034 453768.7649 -14.1778 -12.9276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1744000 WRITING COORDINATES TO DCD FILE AT STEP 1744000 WRITING COORDINATES TO RESTART FILE AT STEP 1744000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1744000 FINISHED WRITING RESTART VELOCITIES SMD 1744100 -24.3342 -4.11541 -12.7998 0 -0 51.1943 PRESSURE: 1744100 -11954 418.678 188.66 418.678 -11836.3 228.873 207.398 236.953 -13445.5 GPRESSURE: 1744100 482.398 437.352 327.706 198.34 571.839 106.439 105.023 -57.4267 -1214.67 PRESSAVG: 1744100 711.127 -16.2223 20.7671 -16.2223 401.238 46.528 36.6032 55.2885 -1093.97 GPRESSAVG: 1744100 698.12 -21.219 6.2088 -14.8427 407.794 46.5664 56.5827 39.9452 -1097.54 ENERGY: 1744100 6408.0063 12284.3119 4977.3027 234.8554 -113632.6504 1310.6058 5.1622 0.0000 35227.8292 -53184.5767 308.6443 -88412.4060 -52998.9285 309.1106 -12411.9496 -53.4765 453502.2042 6.1310 2.7924 SMD 1744200 -23.993 -3.21088 -12.3267 0 -0 18.2541 PRESSURE: 1744200 -11828 -214.997 161.71 -214.997 -11670.3 214.724 187.315 219.246 -13139.3 GPRESSURE: 1744200 624.477 -108.615 345.375 47.6684 453.833 148.202 266.603 188.171 -867.132 PRESSAVG: 1744200 691.74 52.9771 140.486 52.9771 514.911 -1.00998 163.702 5.16762 -1221.88 GPRESSAVG: 1744200 699.386 63.6594 131.491 57.5017 519.4 2.48939 157.688 14.5709 -1224.29 ENERGY: 1744200 6418.0657 12399.1254 5039.5982 256.8119 -113704.7348 1383.2445 4.6469 0.0000 34989.0169 -53214.2252 306.5520 -88203.2421 -53035.6892 308.7342 -12212.5194 70.3927 454375.0937 -5.0756 -1.8343 LDB: ============= START OF LOAD BALANCING ============== 40635.8 LDB: ============== END OF LOAD BALANCING =============== 40635.8 SMD 1744300 -23.9154 -3.01224 -12.5895 0 -0 36.44 PRESSURE: 1744300 -12000.5 -186.558 -275.458 -186.558 -11592.8 -83.593 -254.193 -82.2374 -13705.8 GPRESSURE: 1744300 345.041 11.5415 -38.4832 103.951 732.728 78.0859 -11.4537 -157.964 -1295.7 PRESSAVG: 1744300 738.854 -4.09186 24.3147 -4.09186 528.685 98.248 47.0763 100.698 -1240.94 GPRESSAVG: 1744300 745.185 4.93797 40.818 -2.88813 526.641 103.082 49.4591 101.2 -1244.28 ENERGY: 1744300 6379.8968 12195.5574 5011.0805 247.4554 -113647.7660 1258.9184 1.9924 0.0000 35388.0990 -53164.7660 310.0485 -88552.8651 -52973.4600 309.2697 -12433.0339 -72.6447 454471.0942 8.8667 9.1828 LDB: ============= START OF LOAD BALANCING ============== 40638.1 LDB: TIME 40638.1 LOAD: AVG 1.54342 MAX 1.58066 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26083 LDB: TIME 40638.1 LOAD: AVG 1.54342 MAX 1.58066 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26083 LDB: ============== END OF LOAD BALANCING =============== 40638.1 SMD 1744400 -23.9795 -3.56142 -12.8233 0 -0 52.6146 PRESSURE: 1744400 -11627.8 146.892 45.6038 146.892 -11960.1 334.289 54.9333 349.259 -13401.2 GPRESSURE: 1744400 756.713 184.476 -66.099 157.264 422.536 242.424 53.5376 121.72 -1097.06 PRESSAVG: 1744400 659.461 32.1115 35.5241 32.1115 518.704 44.7519 51.7673 52.5344 -1162.47 GPRESSAVG: 1744400 648.126 21.2243 28.308 34.5354 509.158 42.0367 53.9113 48.2302 -1160.96 ENERGY: 1744400 6466.0209 12280.5440 5029.8154 248.8735 -113457.4970 1155.5443 3.0656 0.0000 35136.3994 -53137.2339 307.8433 -88273.6333 -52947.3379 309.0021 -12329.7032 27.3953 454716.7127 5.2326 -1.2258 SMD 1744500 -23.9989 -3.81611 -13.2687 0 -0 83.491 PRESSURE: 1744500 -11941 -110.581 -78.2849 -110.581 -12262.7 202.203 -70.4129 212.775 -13625.3 GPRESSURE: 1744500 528.233 117.504 -91.5582 3.12059 121.057 -16.9805 -127.463 81.817 -1318.43 PRESSAVG: 1744500 677.63 27.1351 69.3682 27.1351 405.698 210.702 79.3152 225.206 -1109.82 GPRESSAVG: 1744500 675.946 22.4182 80.9708 25.0818 417.706 209.984 74.1505 228.16 -1111.28 ENERGY: 1744500 6538.6874 12225.2897 4957.3057 250.9235 -113679.9102 1287.6562 1.6215 0.0000 35318.6311 -53099.7952 309.4399 -88418.4262 -52917.4179 309.9496 -12609.6452 -223.0474 453855.1208 -8.8310 -5.8753 SMD 1744600 -24.4472 -3.32563 -13.3536 0 -0 89.3241 PRESSURE: 1744600 -10629 -215.237 422.203 -215.237 -11048.7 402.225 436.473 409.49 -13196.7 GPRESSURE: 1744600 1402.94 -39.092 50.1467 -228.024 870.897 166.979 194.267 215.552 -1014.18 PRESSAVG: 1744600 683.366 -7.67864 116.386 -7.67864 539.711 201.044 127.111 210.086 -1278.08 GPRESSAVG: 1744600 695.072 0.759015 116.314 -6.67762 536.828 204.959 128.743 207.759 -1273.94 ENERGY: 1744600 6438.7119 12184.6518 5063.0637 236.0372 -113656.5771 1327.8426 1.9739 0.0000 35183.8270 -53220.4690 308.2588 -88404.2960 -53035.8564 310.1406 -11624.7932 419.8859 453831.4322 -18.3339 -14.0149 SMD 1744700 -24.4745 -3.07151 -12.8518 0 -0 54.3889 PRESSURE: 1744700 -11292.2 -138.301 291.608 -138.301 -12098.4 20.7148 300.357 30.5934 -13052.1 GPRESSURE: 1744700 820.635 -121.538 129.183 -10.8294 160.98 128.635 43.9727 59.2671 -815.752 PRESSAVG: 1744700 763.879 -117.454 242.638 -117.454 467.173 119.971 255.066 126.291 -1142.14 GPRESSAVG: 1744700 762.869 -112.865 239.932 -121.666 466.229 111.835 248.895 120.28 -1145.98 ENERGY: 1744700 6378.1824 12192.4396 5021.0158 257.2531 -113533.6865 1205.8529 2.6362 0.0000 35284.9991 -53191.3075 309.1452 -88476.3066 -52999.2742 309.2541 -12147.5991 55.2875 454150.1006 29.6375 27.7075 SMD 1744800 -24.1067 -3.02757 -12.5193 0 -0 31.2171 PRESSURE: 1744800 -11650.1 -138.199 -87.2889 -138.199 -11695.4 213.448 -78.747 214.747 -13360.6 GPRESSURE: 1744800 699.381 -41.4059 -121.861 49.4924 332.111 210.376 69.2832 76.9306 -988.977 PRESSAVG: 1744800 691.706 -25.2649 112.855 -25.2649 482.791 40.3215 121.4 46.2865 -1233.17 GPRESSAVG: 1744800 701.345 -36.6798 106.824 -23.7235 484.754 56.6381 126.055 44.3104 -1228.94 ENERGY: 1744800 6472.8648 12190.2898 4959.8064 268.9379 -113701.8877 1285.6610 2.6279 0.0000 35307.2075 -53214.4924 309.3398 -88521.6999 -53030.2639 309.4052 -12235.3745 14.1713 454012.9737 -19.5583 -14.2816 SMD 1744900 -24.0822 -3.08757 -12.4883 0 -0 28.9903 PRESSURE: 1744900 -11007.9 228.79 -188.119 228.79 -12015.5 171.982 -180.716 178.831 -13106 GPRESSURE: 1744900 987.916 153.524 -304.054 224.048 102.178 224.688 -62.0641 102.397 -1072.8 PRESSAVG: 1744900 816.086 -35.5867 64.4811 -35.5867 469.844 136.539 75.1821 142.577 -1156.58 GPRESSAVG: 1744900 803.695 -33.346 56.8714 -33.2758 459.688 129.078 74.2256 155.917 -1154.24 ENERGY: 1744900 6405.8253 12387.2860 5035.1033 250.2382 -113606.0962 1206.3037 2.2791 0.0000 35206.3374 -53112.7233 308.4560 -88319.0607 -52930.1651 309.6504 -12043.1211 5.7656 455037.8835 43.1180 36.3799 SMD 1745000 -24.2287 -3.46364 -12.5354 0 -0 32.1977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1745000 -11668.6 -19.263 245.521 -19.263 -12611.2 204.708 257.482 213.376 -13986.5 GPRESSURE: 1745000 654.779 -137.089 250.465 -70.8616 -22.5529 -0.252483 239.985 111.821 -1451.93 PRESSAVG: 1745000 796.503 15.2371 81.584 15.2371 304.409 125.312 90.1367 136.399 -1130.79 GPRESSAVG: 1745000 799.041 28.1019 87.5294 13.5203 316.323 120.485 85.4789 127.735 -1129.51 TIMING: 1745000 CPU: 40610, 0.0232586/step Wall: 40610, 0.0232586/step, 27.4904 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1745000 6576.6389 12241.1740 5059.0604 252.9215 -113888.6724 1464.9424 2.5010 0.0000 35209.7500 -53081.6842 308.4859 -88291.4342 -52898.3108 309.6208 -12755.4606 -273.2341 454740.4604 -9.9592 -4.7150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1745000 WRITING COORDINATES TO DCD FILE AT STEP 1745000 WRITING COORDINATES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART VELOCITIES SMD 1745100 -24.594 -3.44522 -12.5622 0 -0 33.9883 PRESSURE: 1745100 -11549.3 -223.463 27.9867 -223.463 -12012.4 429.566 30.0324 452.024 -13355.7 GPRESSURE: 1745100 876.579 -203.957 -12.3734 -39.6288 378.79 296.9 9.15515 260.839 -1163.21 PRESSAVG: 1745100 770.034 -37.3482 102.757 -37.3482 401.914 134.345 108.646 148.827 -1122.78 GPRESSAVG: 1745100 772.639 -47.7236 105.269 -38.3031 397.232 132.748 126.1 140.181 -1130.82 ENERGY: 1745100 6413.7386 12301.2706 5054.5951 256.7697 -113758.9107 1375.9150 3.8958 0.0000 35245.2595 -53107.4664 308.7970 -88352.7259 -52915.8856 309.3470 -12305.8113 30.7195 454895.3828 16.3882 13.0172 SMD 1745200 -24.672 -3.16132 -12.5579 0 -0 33.6231 PRESSURE: 1745200 -11507.8 40.8065 512.294 40.8065 -12564.5 -213.716 512.692 -184.803 -13559.3 GPRESSURE: 1745200 612.298 238.978 268.851 109.278 -233.738 -41.3389 311.897 -237.194 -1175.99 PRESSAVG: 1745200 745.897 29.2959 158.554 29.2959 339.631 66.251 161.64 91.6159 -1145.81 GPRESSAVG: 1745200 743.126 35.7811 160.936 35.8428 332.628 77.433 138.17 96.8233 -1146.73 ENERGY: 1745200 6485.1128 12320.9051 5025.2078 244.6079 -113814.2519 1407.0439 5.8287 0.0000 35269.4846 -53056.0612 309.0093 -88325.5457 -52864.2574 309.5940 -12543.8741 -265.8116 454766.5750 -20.0931 -23.6593 SMD 1745300 -24.1183 -3.05923 -12.5707 0 -0 34.4434 PRESSURE: 1745300 -11504.3 -125.479 542.439 -125.479 -12105.1 230.339 544.723 250.408 -13539.2 GPRESSURE: 1745300 954.511 -56.5633 431.558 -92.9522 445.621 131.84 195.094 68.224 -1167.46 PRESSAVG: 1745300 752.978 14.2939 44.7861 14.2939 392.116 38.9226 43.7317 65.2885 -1109.93 GPRESSAVG: 1745300 754.53 4.45876 46.4574 6.28805 395.071 37.4861 49.5179 74.8828 -1103.45 ENERGY: 1745300 6522.1005 12314.1280 5016.2805 254.0379 -113823.1326 1379.0291 4.4437 0.0000 35208.7311 -53124.3817 308.4770 -88333.1129 -52940.3769 309.9197 -12382.8627 77.5568 454306.4736 11.7224 15.3833 SMD 1745400 -23.7343 -3.28498 -12.7198 0 -0 44.7334 PRESSURE: 1745400 -11369 135.034 315.827 135.034 -12277 414.843 315.686 449.624 -12296.7 GPRESSURE: 1745400 733.666 103.514 267.016 37.0047 264.559 223.819 60.084 499.443 -456.133 PRESSAVG: 1745400 801.53 26.165 117.489 26.165 177.686 151.099 120.374 179.57 -987.352 GPRESSAVG: 1745400 805.902 22.6859 115.643 19.944 179.231 157.045 126.347 175.976 -995.378 ENERGY: 1745400 6381.7924 12187.2545 5005.9303 236.4411 -113552.3667 1346.3786 6.2599 0.0000 35149.7492 -53238.5606 307.9602 -88388.3098 -53044.5081 309.3429 -11980.8819 180.6975 454337.7765 -2.7118 -3.4152 SMD 1745500 -23.6799 -3.49449 -12.9121 0 -0 58.0233 PRESSURE: 1745500 -11496.4 -269.776 427.437 -269.776 -12005.2 546.606 430.748 579.657 -12869.7 GPRESSURE: 1745500 682.499 -10.3619 292.859 -133.291 127.041 363.923 182.63 507.267 -884.464 PRESSAVG: 1745500 736.252 -40.684 182.86 -40.684 245.752 259.95 183.565 292.474 -953.201 GPRESSAVG: 1745500 731.444 -26.1308 181.24 -45.8789 247.54 249.297 189.581 288.435 -954.032 ENERGY: 1745500 6378.3496 12302.0567 5027.3703 268.7444 -113619.3904 1149.4612 7.5755 0.0000 35215.3125 -53270.5201 308.5347 -88485.8327 -53078.3998 308.2047 -12123.7599 -24.9745 454679.3434 9.6012 8.3173 SMD 1745600 -23.9479 -3.3365 -12.9343 0 -0 59.4983 PRESSURE: 1745600 -11611.1 -312.553 327.781 -312.553 -12096.9 111.645 324.953 145.012 -13626.1 GPRESSURE: 1745600 570.056 -174.065 252.053 25.5376 187.096 11.6188 313.379 219.772 -1394.86 PRESSAVG: 1745600 608.544 -82.3781 124.897 -82.3781 383.037 165.566 122.21 195.91 -1041.27 GPRESSAVG: 1745600 610.878 -72.0075 126.679 -80.4516 383.491 166.112 100.177 204.24 -1029.99 ENERGY: 1745600 6501.9488 12340.0414 4996.1326 248.0365 -113523.3923 1100.4665 5.6393 0.0000 34964.9942 -53366.1330 306.3415 -88331.1272 -53185.9991 308.6376 -12444.7237 -212.5691 454592.3502 -16.5640 -11.8730 SMD 1745700 -23.8475 -3.45222 -12.8395 0 -0 52.8382 PRESSURE: 1745700 -11779.3 -294.77 -136.947 -294.77 -12042.7 -375.812 -137.299 -351.108 -13148.4 GPRESSURE: 1745700 585.503 -161.321 7.75181 -9.23591 251.153 -155.366 226.175 -21.618 -1188.33 PRESSAVG: 1745700 715.058 -97.0705 65.4108 -97.0705 319.798 168.84 65.2923 200.106 -1005.41 GPRESSAVG: 1745700 708.063 -114.167 57.0101 -84.384 318.779 175.576 76.0625 197.344 -1009.41 ENERGY: 1745700 6330.0572 12345.2990 5033.5024 263.0128 -113901.2247 1321.2548 5.4951 0.0000 35256.2284 -53346.3751 308.8931 -88602.6034 -53155.8602 308.4031 -12323.4348 -117.2256 454838.4027 9.8148 5.8116 SMD 1745800 -23.9173 -3.36786 -12.6939 0 -0 42.6503 PRESSURE: 1745800 -11689.5 -132.641 -136.886 -132.641 -12437 82.8127 -132.452 106.76 -13556.5 GPRESSURE: 1745800 945.783 -7.07555 -210.478 -15.7808 197.003 -14.0477 63.1329 116.877 -1238.21 PRESSAVG: 1745800 680.252 19.3175 89.3669 19.3175 371.736 109.791 92.0623 136.099 -1101.05 GPRESSAVG: 1745800 687.666 18.1349 98.2589 8.84864 368.507 107.035 98.3738 127.815 -1110.02 ENERGY: 1745800 6397.7712 12292.5260 4985.8128 267.0732 -113957.5298 1452.9633 4.4286 0.0000 35301.4834 -53255.4711 309.2896 -88556.9546 -53061.0370 308.9411 -12560.9846 -31.8070 454889.0467 -16.3523 -17.9475 SMD 1745900 -23.8588 -3.19589 -12.3389 0 -0 17.9203 PRESSURE: 1745900 -12262.9 -205.323 -31.995 -205.323 -12516.9 142.871 -16.6539 151.582 -13574.5 GPRESSURE: 1745900 288.739 156.701 -67.7815 18.1157 -30.1105 173.223 -189.847 85.7743 -1389.3 PRESSAVG: 1745900 691.838 2.45188 79.9439 2.45188 348.158 84.3127 89.859 96.3291 -931.116 GPRESSAVG: 1745900 684.57 -0.832451 70.3508 17.1172 351.956 83.8515 87.692 111.632 -925.394 ENERGY: 1745900 6464.1465 12387.7334 4984.4191 265.1112 -113708.6677 1147.0474 2.6843 0.0000 35154.9599 -53302.5658 308.0059 -88457.5258 -53111.8092 308.8541 -12784.7889 -376.8911 455548.3965 36.2931 37.0442 SMD 1746000 -24.0278 -3.02053 -11.8411 0 0 -16.7409 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1746000 -11189.5 -215.844 182.18 -215.844 -11409.4 87.1064 201.623 95.5056 -13382.6 GPRESSURE: 1746000 919.225 -16.3753 161.946 182.916 586.137 219.244 331.873 110.56 -1188.96 PRESSAVG: 1746000 551.414 69.1784 97.1231 69.1783 360.255 47.119 115.343 53.4304 -990.499 GPRESSAVG: 1746000 548.331 76.8917 98.478 66.3619 355.518 49.3318 112.985 40.5412 -991.862 TIMING: 1746000 CPU: 40633.3, 0.023281/step Wall: 40633.3, 0.023281/step, 27.5104 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1746000 6361.9479 12286.3932 5056.7568 248.5469 -113773.7559 1330.6850 2.8747 0.0000 35210.3805 -53276.1709 308.4915 -88486.5514 -53091.1479 308.2876 -11993.8327 105.4687 454351.4099 -26.2765 -29.3374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1746000 WRITING COORDINATES TO DCD FILE AT STEP 1746000 WRITING COORDINATES TO RESTART FILE AT STEP 1746000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1746000 FINISHED WRITING RESTART VELOCITIES SMD 1746100 -24.2319 -2.78923 -11.5836 0 0 -34.7007 PRESSURE: 1746100 -11681.1 -179.449 112.667 -179.449 -11891.6 -135.152 133.723 -127.818 -13256.3 GPRESSURE: 1746100 528.92 -5.85781 92.1596 -133.778 406.553 59.5825 155.333 -28.7123 -1042.79 PRESSAVG: 1746100 625.006 -15.3745 177.621 -15.3745 395.611 26.0824 196.268 32.775 -1015.02 GPRESSAVG: 1746100 635.848 -21.9889 185.791 -9.87968 399.059 24.5479 205.139 46.9601 -1015.11 ENERGY: 1746100 6377.0334 12356.8119 5020.8380 239.1347 -113551.7983 1289.7040 3.8112 0.0000 35061.5988 -53202.8664 307.1879 -88264.4651 -53017.0529 308.2905 -12276.3254 -35.7740 455346.7938 1.8668 6.5977 SMD 1746200 -24.0767 -2.97578 -12.2494 0 -0 11.4908 PRESSURE: 1746200 -11742.8 -148.545 449.338 -148.545 -11528 -15.9348 462.751 -8.189 -13441.6 GPRESSURE: 1746200 626.126 74.0095 355.013 136.668 753.135 78.6784 407.781 82.7667 -1076.52 PRESSAVG: 1746200 627.758 54.8333 93.769 54.8333 411.253 -40.3213 114.062 -33.3964 -1026.24 GPRESSAVG: 1746200 629.878 64.254 87.773 39.8513 417.816 -38.2248 116.746 -38.6715 -1030.87 ENERGY: 1746200 6536.1185 12349.9439 5024.2353 246.8227 -113954.3205 1360.1009 2.9050 0.0000 35223.6934 -53210.5008 308.6081 -88434.1942 -53027.4537 309.0207 -12237.4597 100.9145 454556.2200 4.2580 5.6091 SMD 1746300 -23.9492 -3.56669 -12.7332 0 -0 45.0374 PRESSURE: 1746300 -11451.5 -387.109 151.348 -387.109 -11596.8 -526.804 169.062 -523.504 -13327.3 GPRESSURE: 1746300 864.362 -64.8762 158.201 -69.8053 511.754 -64.1571 232.634 -221.561 -1026.82 PRESSAVG: 1746300 675.425 37.6493 200.318 37.6493 311.357 -31.3492 219.667 -25.4317 -1010.51 GPRESSAVG: 1746300 668.358 40.5629 195.445 44.1679 308.532 -30.4974 216.141 -24.1221 -1009.32 ENERGY: 1746300 6441.2920 12334.2021 5072.2009 250.7456 -113771.8016 1303.3804 1.7484 0.0000 35165.4597 -53202.7725 308.0979 -88368.2322 -53018.1570 309.2762 -12125.2121 116.4305 454510.9178 -7.9094 -10.8109 SMD 1746400 -24.3593 -3.47314 -12.852 0 -0 53.2183 PRESSURE: 1746400 -11517.6 -745.253 181.844 -745.253 -12330.6 -358.443 208.276 -347.419 -13200.4 GPRESSURE: 1746400 688.379 -421.64 267.181 -258.9 -114.891 -84.0883 423.121 -148.278 -1014.73 PRESSAVG: 1746400 599.111 -10.9354 206.329 -10.9354 290.774 -54.5005 229.921 -46.3283 -887.683 GPRESSAVG: 1746400 596.288 -22.0773 205.92 -9.51829 284.726 -61.9373 224.241 -53.3799 -884.308 ENERGY: 1746400 6417.1448 12373.3594 5017.0275 233.0812 -113357.8940 1133.7984 3.0225 0.0000 35034.3989 -53146.0613 306.9496 -88180.4602 -52957.7720 309.2373 -12349.5290 -147.0804 455472.3962 0.7338 -1.0979 SMD 1746500 -24.4926 -3.44681 -12.1106 0 -0 1.64187 PRESSURE: 1746500 -12099.4 -127.981 124.473 -127.981 -11969.8 -231.898 147.517 -224.351 -12801.5 GPRESSURE: 1746500 535.191 120.047 71.1145 -5.6354 178.064 -159.162 67.4351 -77.1695 -932.627 PRESSAVG: 1746500 673.906 30.8869 176.555 30.8869 292.24 -47.3622 200.687 -39.8775 -990.571 GPRESSAVG: 1746500 683.419 43.1103 190.212 29.7953 291.018 -43.2585 204.43 -31.9028 -988.713 ENERGY: 1746500 6376.3890 12394.8581 5044.5139 256.6037 -113887.8904 1416.6416 2.8721 0.0000 35254.9289 -53141.0830 308.8818 -88396.0119 -52955.8157 309.4873 -12290.2405 -73.1241 454762.9238 -8.1415 -4.7587 SMD 1746600 -24.6148 -3.35845 -12.1108 0 -0 1.58667 PRESSURE: 1746600 -11521.9 -94.5742 165.913 -94.5742 -11965.4 116.035 198.819 125.397 -12889.3 GPRESSURE: 1746600 617.828 9.1798 -7.91422 -41.5563 338.12 264.065 143.206 221.203 -1049.14 PRESSAVG: 1746600 598.373 77.7141 112.142 77.7141 356.744 -22.8494 139.791 -15.9176 -966.941 GPRESSAVG: 1746600 593.143 76.2047 116.056 72.8811 357.941 -27.0705 125.308 -16.8777 -970.719 ENERGY: 1746600 6356.2373 12392.8876 5035.1055 259.6811 -113855.3566 1263.6438 4.3236 0.0000 35433.4820 -53109.9955 310.4461 -88543.4776 -52924.4335 310.3217 -12125.5130 -31.0633 454996.2453 -3.9414 -6.5450 SMD 1746700 -24.3727 -3.46066 -12.0567 0 0 -2.24403 PRESSURE: 1746700 -11487.5 125.057 307.547 125.057 -12153.6 -200.854 336.138 -190.916 -13127.7 GPRESSURE: 1746700 837.935 17.3746 160.896 131.247 141.453 -132.231 242.3 -116.144 -832.195 PRESSAVG: 1746700 675.052 81.6732 177.718 81.6732 238.243 -98.0175 208.356 -89.1437 -922.38 GPRESSAVG: 1746700 676.934 78.4535 170.804 77.1039 239.378 -79.5748 213.344 -92.3935 -917.458 ENERGY: 1746700 6415.8347 12357.4851 5058.6798 256.2919 -113989.5390 1322.7718 4.2166 0.0000 35326.0129 -53248.2462 309.5046 -88574.2590 -53058.6036 310.5145 -12256.2633 49.0644 455099.0916 -3.0282 -0.3820 SMD 1746800 -24.0787 -3.9654 -12.3939 0 -0 21.1148 PRESSURE: 1746800 -11812.8 173.01 -91.9492 173.01 -12105.5 114.385 -65.5932 111.032 -12655.5 GPRESSURE: 1746800 622.406 -44.0768 -139.08 5.80881 -37.7844 292.295 -104.675 84.9352 -1053.55 PRESSAVG: 1746800 710.068 58.2577 121.356 58.2577 308.958 -41.6727 150.248 -40.7913 -1069.32 GPRESSAVG: 1746800 715.742 55.6915 121.374 66.2444 307.699 -41.3475 154.088 -38.05 -1072.68 ENERGY: 1746800 6416.2052 12317.6989 5026.3849 251.5956 -113724.1906 1152.3215 2.7391 0.0000 35450.8128 -53106.4326 310.5980 -88557.2454 -52921.7520 310.0118 -12191.2509 -156.3088 455585.0477 -16.7657 -16.4141 SMD 1746900 -23.6123 -3.73367 -12.6342 0 -0 37.7389 PRESSURE: 1746900 -11627.3 132.824 407.176 132.824 -12061.9 -331.387 437.899 -337.885 -13014.6 GPRESSURE: 1746900 449.767 43.317 186.146 91.6278 117.068 -213.513 414.793 18.5076 -999.549 PRESSAVG: 1746900 664.863 -39.7622 229.614 -39.7622 333.324 0.471563 258.537 -7.9443 -937.571 GPRESSAVG: 1746900 660.286 -34.9655 222.109 -42.0163 329.921 -5.08394 262.483 -13.1077 -943.701 ENERGY: 1746900 6429.9561 12403.8303 5057.6648 247.2369 -113523.8428 1182.9145 4.6584 0.0000 35107.2571 -53090.3248 307.5880 -88197.5820 -52904.4103 309.2864 -12234.6200 -144.2377 456040.1857 20.2053 15.5023 SMD 1747000 -23.5228 -3.43454 -12.6809 0 -0 40.9176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1747000 -11186 -181.661 696.946 -181.661 -11872.5 -216.633 729.337 -221.157 -12936.3 GPRESSURE: 1747000 841.74 -58.4307 448.353 72.1288 354.918 -136.549 434.187 -103.015 -732.208 PRESSAVG: 1747000 747.453 13.1634 82.6091 13.1634 278.218 -77.3083 114.453 -86.7613 -993.183 GPRESSAVG: 1747000 745.045 12.3311 80.3768 22.0833 284.506 -91.657 114.521 -74.6994 -984.874 TIMING: 1747000 CPU: 40656.6, 0.0233237/step Wall: 40656.6, 0.0233237/step, 27.5543 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1747000 6396.9690 12353.8558 5006.6847 239.8530 -113651.2101 1301.0602 4.0866 0.0000 35309.3212 -53039.3796 309.3583 -88348.7008 -52846.2332 309.1988 -11998.2610 154.8167 455959.6294 10.8294 14.8924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1747000 WRITING COORDINATES TO DCD FILE AT STEP 1747000 WRITING COORDINATES TO RESTART FILE AT STEP 1747000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1747000 FINISHED WRITING RESTART VELOCITIES SMD 1747100 -24.3998 -3.10047 -12.8963 0 -0 55.8131 PRESSURE: 1747100 -11498.3 45.3607 37.4511 45.3607 -11805.4 -119.845 60.1483 -114.943 -13237.6 GPRESSURE: 1747100 805.416 92.4906 156.575 98.5272 225.487 -1.25988 -48.0844 28.6413 -1216.71 PRESSAVG: 1747100 784.676 -12.8543 194.445 -12.8543 299.182 -39.4148 218.174 -37.6555 -1103.65 GPRESSAVG: 1747100 788.23 -10.0783 196.739 -24.5554 309.112 -29.4486 217.649 -56.8739 -1107.99 ENERGY: 1747100 6457.3533 12298.7398 5045.0458 254.2882 -113631.6326 1241.7986 2.4993 0.0000 35304.0607 -53027.8469 309.3122 -88331.9076 -52843.7739 309.7226 -12180.4060 -61.9356 455584.7560 -6.5972 -3.5497 SMD 1747200 -25.1855 -3.29674 -12.707 0 -0 42.5881 PRESSURE: 1747200 -12013.6 -260.498 316.368 -260.498 -12374.1 91.3746 344.967 101.783 -13391.7 GPRESSURE: 1747200 657.764 -302.428 98.9275 -220.551 189.068 196.002 206.47 113.468 -1306.33 PRESSAVG: 1747200 728.616 -0.798792 305.864 -0.798792 360.486 48.1723 332.163 56.7214 -1023.58 GPRESSAVG: 1747200 735.058 -8.30058 305.999 1.15189 345.584 48.7056 331.467 72.1418 -1030.27 ENERGY: 1747200 6453.2754 12288.3385 5022.0818 266.2505 -113608.2882 1260.5261 3.9455 0.0000 35359.6844 -52954.1860 309.7996 -88313.8704 -52769.6956 310.3783 -12593.1412 -153.1658 455993.0871 21.8418 16.7913 SMD 1747300 -24.5627 -2.89645 -13.0033 0 -0 63.1065 PRESSURE: 1747300 -12472.7 -252.331 45.3492 -252.331 -11970.7 347.883 72.7174 357.683 -13415.1 GPRESSURE: 1747300 198.42 -142.285 -289.949 -37.2998 302.625 287.649 44.9329 219.22 -1302.26 PRESSAVG: 1747300 694.883 -6.11727 110.948 -6.11727 325.488 -49.2354 138.117 -39.4227 -993.434 GPRESSAVG: 1747300 687.009 -0.405235 114.86 0.38058 324.357 -46.3177 133.386 -48.0249 -986.388 ENERGY: 1747300 6383.3486 12366.2106 4969.3404 247.4780 -113529.9905 1162.2237 3.3432 0.0000 35375.6948 -53022.3512 309.9398 -88398.0460 -52832.8608 309.6949 -12619.4907 -267.0720 455540.3797 8.9787 8.3261 SMD 1747400 -24.2635 -2.7365 -13.314 0 -0 84.6221 PRESSURE: 1747400 -11437.5 125.134 251.87 125.134 -12093.8 -72.8474 267.026 -73.941 -12945 GPRESSURE: 1747400 933.219 172.893 18.1484 273.662 59.2524 127.01 43.7122 -20.4146 -582.44 PRESSAVG: 1747400 749.033 7.45356 153.928 7.45356 259.232 -86.2386 177.945 -84.5106 -974.703 GPRESSAVG: 1747400 740.27 5.36429 147.438 6.34055 260.983 -88.8734 176.085 -84.8849 -973.136 ENERGY: 1747400 6362.2763 12350.1313 5064.4289 262.2374 -113763.4847 1316.2239 4.3540 0.0000 35408.5499 -52995.2830 310.2277 -88403.8329 -52799.7902 309.2730 -12158.7674 136.6771 454177.1700 11.1871 9.3724 SMD 1747500 -24.1449 -2.87123 -13.1324 0 -0 71.9384 PRESSURE: 1747500 -11220.1 -69.5574 381.709 -69.5574 -12019.4 -50.1845 394.184 -61.9064 -12879.1 GPRESSURE: 1747500 914.735 108.644 184.322 75.9758 562.343 -24.5813 193.214 -92.4256 -559.435 PRESSAVG: 1747500 737.976 77.1083 242.692 77.1083 271.567 -6.37413 255.867 -9.98471 -1003.49 GPRESSAVG: 1747500 741.085 83.4299 247.068 72.2134 276.144 -18.2833 260.298 -5.31076 -1003.25 ENERGY: 1747500 6356.4176 12457.3903 5040.2999 245.6038 -113785.8242 1414.4526 2.7336 0.0000 35269.7408 -52999.1857 309.0115 -88268.9265 -52812.8725 309.9407 -12039.5264 305.8809 454973.8555 2.0167 4.6587 SMD 1747600 -23.9423 -2.78433 -12.6728 0 -0 39.935 PRESSURE: 1747600 -11580 -135.221 533.8 -135.221 -12475.2 -252.438 546.699 -258.35 -13413.8 GPRESSURE: 1747600 402.859 107.275 433.399 25.3679 -142.936 -351.784 283.608 -347.836 -1336.73 PRESSAVG: 1747600 749.195 5.12278 129.099 5.12278 244.917 -50.2464 142.622 -58.4896 -939.947 GPRESSAVG: 1747600 744.658 -1.75685 135.537 14.0326 249.244 -53.6016 155.814 -53.2542 -941.365 ENERGY: 1747600 6445.4276 12202.1225 5050.1112 234.0718 -113464.4035 1187.1341 2.0788 0.0000 35379.3879 -52964.0695 309.9722 -88343.4575 -52774.9901 309.2180 -12489.6672 -358.9356 455604.6372 18.0547 17.5124 SMD 1747700 -23.8558 -2.9243 -12.3434 0 -0 16.9786 PRESSURE: 1747700 -11451.6 150.591 223.687 150.591 -11840.1 -82.738 250.781 -93.4844 -13137.4 GPRESSURE: 1747700 603.437 109.429 325.272 197.415 155.974 -147.193 265.837 -178.882 -1053.71 PRESSAVG: 1747700 769.427 44.447 172.179 44.447 306.987 -97.7505 191.652 -107.005 -1019.84 GPRESSAVG: 1747700 771.239 37.1919 165.787 28.9692 299.064 -87.3938 167.901 -113.792 -1020.24 ENERGY: 1747700 6371.5008 12281.3890 5024.8548 237.7266 -113623.4396 1379.3803 2.7754 0.0000 35370.7485 -52955.0641 309.8965 -88325.8126 -52762.3531 309.2625 -12143.0214 -98.1002 455189.1863 18.8582 16.6876 SMD 1747800 -23.9864 -2.99101 -12.1883 0 -0 6.13228 PRESSURE: 1747800 -10980 -98.1519 27.287 -98.1519 -12116.3 -261.824 48.9136 -264.207 -13451.3 GPRESSURE: 1747800 715.924 -94.9936 251.712 82.3672 162.069 -267.175 190.348 -274.659 -1154.12 PRESSAVG: 1747800 678.542 117.594 132.147 117.594 282.53 -19.0033 155.54 -27.6408 -919.605 GPRESSAVG: 1747800 682.879 104.472 144.127 128.785 294.478 -6.95647 155.763 -27.0236 -921.445 ENERGY: 1747800 6436.4782 12393.7806 5042.9316 251.7465 -113631.1257 1371.1753 2.4034 0.0000 35200.2223 -52932.3878 308.4025 -88132.6101 -52746.5711 308.8706 -12182.5008 -92.0439 455965.4427 13.8223 18.6375 SMD 1747900 -23.9894 -3.09093 -12.072 0 0 -2.01275 PRESSURE: 1747900 -10600.9 75.7925 410.097 75.7925 -12171.7 75.6562 426.59 79.5292 -13003.8 GPRESSURE: 1747900 1173.31 86.1556 475.814 -18.8024 88.1547 -3.28414 395.057 170.151 -768.61 PRESSAVG: 1747900 803.524 114.797 134.693 114.797 194.738 43.6366 149.963 43.5499 -1030.83 GPRESSAVG: 1747900 793 128.735 127.301 108.22 195.172 39.4897 162.461 48.3065 -1014.78 ENERGY: 1747900 6416.8020 12372.6975 5004.8959 269.1730 -113562.1533 1224.9652 3.8180 0.0000 35296.8457 -52972.9560 309.2490 -88269.8017 -52786.9330 308.5764 -11925.4314 164.2840 455650.3802 -10.8546 -8.8705 SMD 1748000 -24.2016 -2.96804 -12.4566 0 -0 24.638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1748000 WRITING COORDINATES TO RESTART FILE AT STEP 1748000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1748000 -11476.4 -158.521 205.081 -158.521 -12006.7 210.36 209.77 227.786 -13128.4 GPRESSURE: 1748000 717.61 -158.65 287.385 -57.9046 287.078 72.5358 295.168 363.366 -943.515 PRESSAVG: 1748000 805.656 43.3184 218.544 43.3184 177.929 10.2783 229.111 19.9245 -965.877 GPRESSAVG: 1748000 816.56 39.333 223.951 43.988 173.316 5.51072 220.574 21.2781 -980.176 TIMING: 1748000 CPU: 40680, 0.0233494/step Wall: 40680, 0.0233494/step, 27.5782 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1748000 6443.9748 12393.7338 5049.7969 249.7244 -113584.3941 1296.7717 5.7427 0.0000 35189.6751 -52954.9748 308.3100 -88144.6498 -52760.8689 309.8789 -12203.8382 20.3908 455553.4798 5.9024 3.2334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1748000 WRITING VELOCITIES TO RESTART FILE AT STEP 1748000 FINISHED WRITING RESTART VELOCITIES SMD 1748100 -24.3093 -3.06535 -12.5406 0 -0 30.4007 PRESSURE: 1748100 -11513.2 496.033 -58.6033 496.033 -11882.7 82.0202 -51.6554 99.2506 -12809.3 GPRESSURE: 1748100 717.248 216.917 -51.8653 313.238 371.097 108.283 -75.0369 83.7058 -810.848 PRESSAVG: 1748100 698.542 172.915 227.946 172.915 279.651 69.81 238.03 85.8953 -988.223 GPRESSAVG: 1748100 704.249 179.183 218.376 179.95 282.09 60.3265 249.657 75.8352 -988.045 ENERGY: 1748100 6492.8100 12337.8537 4986.5236 242.8905 -113503.6047 1359.3709 4.1642 0.0000 35211.0139 -52868.9779 308.4970 -88079.9918 -52688.5140 309.2357 -12068.4319 92.4988 455594.1203 -3.3434 -0.5687 SMD 1748200 -24.2403 -3.65139 -12.6849 0 -0 40.3624 PRESSURE: 1748200 -11624.1 33.1289 69.0596 33.1289 -12726.4 -50.706 75.2949 -34.8761 -13499.3 GPRESSURE: 1748200 599.682 -17.6462 -81.6522 -49.8007 -294.197 -21.7518 23.3274 116.848 -1638.97 PRESSAVG: 1748200 715.235 231.69 110.164 231.69 265.508 -20.7818 115.152 -2.60506 -1003.96 GPRESSAVG: 1748200 706.296 225.148 111.609 233.976 268.887 -17.1738 108.59 1.72263 -1005.97 ENERGY: 1748200 6493.3220 12386.7124 5039.6776 258.7310 -113634.9159 1253.8324 4.7560 0.0000 35289.5962 -52908.2883 309.1855 -88197.8845 -52718.7547 309.7241 -12616.6090 -444.4962 455778.3678 -7.7405 -10.2629 LDB: ============= START OF LOAD BALANCING ============== 40729 LDB: ============== END OF LOAD BALANCING =============== 40729 SMD 1748300 -24.5814 -3.26957 -13.1418 0 -0 72.0333 PRESSURE: 1748300 -11000.7 375.284 475.609 375.284 -11562.1 -11.6919 471.86 2.34222 -12425.6 GPRESSURE: 1748300 1178.97 171.037 370.142 206.757 673.362 -16.2996 322.158 61.6164 -387.923 PRESSAVG: 1748300 742.408 97.5983 101.077 97.5983 313.859 67.2317 104.965 82.6949 -1093.71 GPRESSAVG: 1748300 740.704 105.257 94.2637 88.7148 302.044 65.6213 100.495 95.2204 -1084.72 ENERGY: 1748300 6450.7951 12408.9250 5043.5435 258.2626 -113507.5592 1395.4378 4.1286 0.0000 35090.6284 -52855.8382 307.4423 -87946.4666 -52674.5378 310.1755 -11662.8041 488.1375 454993.5927 -12.4796 -13.9922 LDB: ============= START OF LOAD BALANCING ============== 40731.3 LDB: TIME 40731.3 LOAD: AVG 1.53181 MAX 1.56927 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24841 LDB: TIME 40731.3 LOAD: AVG 1.53181 MAX 1.56927 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24841 LDB: ============== END OF LOAD BALANCING =============== 40731.3 SMD 1748400 -24.6116 -2.9603 -12.5363 0 -0 29.8996 PRESSURE: 1748400 -11509.2 -131.727 220.644 -131.727 -12304.3 -52.9332 222.652 -42.3537 -12820.4 GPRESSURE: 1748400 483.18 60.462 128.704 -205.056 175.838 11.532 -1.83929 16.7416 -1113.82 PRESSAVG: 1748400 636.379 91.5787 58.5682 91.5787 320.002 74.811 59.7095 89.6104 -953.682 GPRESSAVG: 1748400 643.816 92.9554 63.7459 97.7763 322.77 87.8004 63.943 76.2321 -957.339 ENERGY: 1748400 6474.0941 12475.0084 5058.5552 237.4674 -113532.1411 1029.9095 3.4018 0.0000 35405.6863 -52848.0184 310.2026 -88253.7048 -52662.9597 310.1705 -12211.2989 -151.5996 456416.5373 0.8998 3.0820 SMD 1748500 -24.7099 -3.05177 -12.4156 0 -0 21.4382 PRESSURE: 1748500 -11687.2 300.031 270.729 300.031 -11949.1 469.882 267.232 462.886 -12833.3 GPRESSURE: 1748500 675.862 413.153 72.9887 448.488 389.234 221.558 72.9861 386.472 -889.436 PRESSAVG: 1748500 665.27 115.818 151.861 115.818 279.049 87.7784 149.614 89.7661 -1013.11 GPRESSAVG: 1748500 667.511 113.422 156.664 117.882 279.039 75.3332 153.068 95.2905 -1013.12 ENERGY: 1748500 6466.0479 12334.9085 4950.2714 240.1814 -113722.6369 1362.0111 1.5953 0.0000 35470.0971 -52897.5241 310.7669 -88367.6212 -52705.6174 310.4127 -12156.5187 58.5534 455105.8363 -22.9312 -22.1912 SMD 1748600 -24.4153 -3.1699 -13.0001 0 -0 61.9813 PRESSURE: 1748600 -12357.5 -357.754 611.538 -357.754 -11867.7 224.878 606.723 224.552 -13142.3 GPRESSURE: 1748600 343.27 -10.5756 103.28 -178.006 607.057 154.102 123.331 165.405 -1025.86 PRESSAVG: 1748600 703.802 164.017 186.516 164.017 381.98 76.9963 182.283 70.3405 -997.327 GPRESSAVG: 1748600 704.567 163.15 188.732 178.776 389.372 85.4858 173.201 64.3894 -995.108 ENERGY: 1748600 6397.3321 12405.5468 5071.6054 255.8650 -113809.9045 1327.9995 3.7816 0.0000 35459.9695 -52887.8046 310.6782 -88347.7741 -52691.7966 311.1727 -12455.8375 -25.1768 454490.2090 29.4850 32.9437 SMD 1748700 -24.0678 -3.54053 -13.5336 0 -0 98.979 PRESSURE: 1748700 -11850.6 -190.423 486.029 -190.423 -12350 -148.229 482.184 -147.706 -13365 GPRESSURE: 1748700 539.103 29.7981 194.075 -68.286 -177.636 -49.3278 59.338 -67.5739 -1054.39 PRESSAVG: 1748700 576.528 1.8769 166.178 1.8769 280.002 44.359 159.371 44.8083 -923.989 GPRESSAVG: 1748700 574.512 -3.43497 165.613 -17.7527 265.272 45.9364 173.343 44.6587 -916.792 ENERGY: 1748700 6413.8818 12432.2273 5055.1383 241.3381 -113374.1808 1081.0365 3.5194 0.0000 35220.9638 -52926.0756 308.5842 -88147.0393 -52733.9834 310.7772 -12521.8381 -230.9742 454996.0328 -22.4862 -25.6697 SMD 1748800 -23.8151 -3.55228 -13.793 0 -0 116.935 PRESSURE: 1748800 -11309.8 -174.708 13.6229 -174.708 -11074 8.65621 19.3846 13.4363 -12482.6 GPRESSURE: 1748800 1161.44 -154.552 15.4433 -92.6967 910.228 111.056 -13.5813 319.245 -564.637 PRESSAVG: 1748800 706.905 -46.2554 147.056 -46.2554 372.899 41.1677 148.613 45.2667 -1073.25 GPRESSAVG: 1748800 704.367 -48.9539 136.812 -46.1916 369.411 33.2537 139.456 55.02 -1078.65 ENERGY: 1748800 6330.4541 12484.3460 5017.4593 257.6603 -113732.8824 1236.9152 2.3920 0.0000 35358.2427 -53045.4128 309.7869 -88403.6555 -52858.8963 309.9096 -11622.1339 502.3441 453583.0373 2.1848 -1.6233 SMD 1748900 -24.0241 -2.95539 -13.8684 0 -0 122.101 PRESSURE: 1748900 -11684.8 -118.08 61.81 -118.08 -12109.6 -28.1529 67.3482 -22.6397 -13446.5 GPRESSURE: 1748900 459.803 -0.550734 9.09807 -1.17625 123.223 -41.9811 197.811 -42.7758 -1397.27 PRESSAVG: 1748900 663.877 -35.8491 150.672 -35.8491 397.863 12.2652 152.137 20.439 -975.287 GPRESSAVG: 1748900 655.697 -21.2428 157.047 -37.198 403.495 20.3702 151.704 10.1456 -976.448 ENERGY: 1748900 6406.5044 12345.9198 4997.0480 262.4638 -113340.6544 1056.9486 2.3511 0.0000 35234.4856 -53034.9331 308.7026 -88269.4187 -52847.9486 310.1452 -12413.6592 -271.4157 455039.7726 28.8176 27.5811 SMD 1749000 -24.0381 -2.82075 -13.8889 0 -0 123.46 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1749000 -11518.5 -159.546 399.53 -159.546 -11687.9 -47.9921 408.188 -49.6998 -12916.8 GPRESSURE: 1749000 486.608 -151.01 186.613 -166.88 216.714 103.841 159.979 151.022 -808.778 PRESSAVG: 1749000 581.336 -8.69238 80.3928 -8.69238 287.683 95.7417 89.9392 95.8087 -896.905 GPRESSAVG: 1749000 586.95 -10.4627 83.3588 -13.3617 292.426 83.1003 87.4465 93.0258 -899.78 TIMING: 1749000 CPU: 40703.3, 0.0233138/step Wall: 40703.3, 0.0233138/step, 27.5297 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1749000 6455.5284 12461.6609 5028.7886 237.8249 -113461.6326 1085.1548 1.8217 0.0000 35154.9450 -53035.9084 308.0058 -88190.8534 -52851.7567 308.9043 -12041.0384 -35.1521 455301.6870 -9.2956 -6.8013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1749000 WRITING COORDINATES TO DCD FILE AT STEP 1749000 WRITING COORDINATES TO RESTART FILE AT STEP 1749000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1749000 FINISHED WRITING RESTART VELOCITIES SMD 1749100 -24.1115 -2.82784 -13.7902 0 -0 116.53 PRESSURE: 1749100 -12018.7 172.385 255.104 172.385 -11443.9 -280.774 261.374 -282.719 -13445.6 GPRESSURE: 1749100 295.653 33.3141 38.5707 -33.5013 362.56 -129.113 110.665 16.5515 -1214.66 PRESSAVG: 1749100 588.906 40.9011 157.753 40.9011 231.423 148.905 159.985 149.411 -821.189 GPRESSAVG: 1749100 593.012 30.2597 151.761 43.2928 232.555 156.346 153.27 152.734 -824.712 ENERGY: 1749100 6363.9461 12362.8320 5016.7072 249.1186 -113510.7519 1300.5358 2.8624 0.0000 35158.4161 -53056.3338 308.0362 -88214.7499 -52866.9373 308.8246 -12302.7310 -185.4810 455991.2621 -0.2866 0.2850 SMD 1749200 -24.1071 -2.89158 -13.3398 0 -0 85.169 PRESSURE: 1749200 -11875.4 436.527 179.536 436.527 -12009.9 -163.898 176.689 -152.93 -13545.8 GPRESSURE: 1749200 374.373 188.156 141.372 89.7601 228.295 -111.991 81.3242 -178.537 -1053.81 PRESSAVG: 1749200 667.7 130.743 190.484 130.743 308.841 137.914 191.45 140.679 -940.697 GPRESSAVG: 1749200 674.042 133.31 196.4 130.557 312.048 138.31 189.803 140.782 -928.943 ENERGY: 1749200 6415.2487 12361.6819 5026.7725 242.8869 -113891.8148 1387.0600 2.1478 0.0000 35400.1931 -53055.8239 310.1545 -88456.0170 -52871.7642 309.7393 -12477.0503 -150.3807 454660.5944 11.9482 19.0491 SMD 1749300 -24.0939 -3.10038 -12.9461 0 -0 57.744 PRESSURE: 1749300 -10819.4 100.606 15.178 100.606 -11786.4 32.1156 8.00574 29.84 -12600.1 GPRESSURE: 1749300 1512.86 29.4179 -117.298 -150.999 758.316 29.9619 -245.922 -61.8402 -381.485 PRESSAVG: 1749300 637.849 19.7284 -12.0882 19.7284 366.805 87.485 -16.4232 90.327 -1013.3 GPRESSAVG: 1749300 637.712 16.8259 -18.1013 31.7245 366.022 89.9677 0.231698 84.2488 -1022.52 ENERGY: 1749300 6383.4824 12427.8208 4976.7768 240.0685 -114061.6911 1643.8947 2.7499 0.0000 35384.6898 -53002.2082 310.0186 -88386.8980 -52820.3986 309.7622 -11735.3088 629.8969 453894.3488 -2.8829 -6.2608 SMD 1749400 -24.6648 -3.5251 -12.8418 0 -0 50.428 PRESSURE: 1749400 -11938.9 273.064 -147.074 273.064 -12435.5 380.95 -146.196 379.534 -13655.3 GPRESSURE: 1749400 737.25 130.73 -254.418 125.634 225.799 176.603 -405.921 156.002 -1246.3 PRESSAVG: 1749400 752.94 67.0352 15.3794 67.0352 349.353 163.552 12.8444 160.643 -1006.67 GPRESSAVG: 1749400 750.893 62.2431 21.1536 66.4746 352.081 158.636 5.93865 171.303 -1012.05 ENERGY: 1749400 6497.3649 12331.8951 4948.5437 245.3100 -113489.1371 1082.8451 1.5692 0.0000 35243.3419 -53138.2673 308.7802 -88381.6092 -52954.0810 309.7937 -12676.5760 -94.4179 454646.1905 31.8730 30.3083 SMD 1749500 -24.9979 -3.67358 -12.8882 0 -0 53.5839 PRESSURE: 1749500 -11610.6 218.208 -170.632 218.208 -12485.2 -99.5012 -162.111 -100.682 -13096.3 GPRESSURE: 1749500 598.601 123.318 -187.026 68.9356 82.382 -217.95 -206.739 150.415 -1021.94 PRESSAVG: 1749500 789.058 108.969 48.8487 108.969 241.159 99.3946 56.6913 94.2578 -1112.34 GPRESSAVG: 1749500 781.153 115.493 48.6545 113.204 238.444 98.8293 49.4541 95.5413 -1106.27 ENERGY: 1749500 6543.2630 12189.7215 4994.4221 246.9228 -113833.1650 1377.0946 1.7755 0.0000 35334.9672 -53144.9984 309.5830 -88479.9655 -52960.3989 309.9095 -12397.4004 -113.6532 454399.0474 -27.3738 -28.8912 SMD 1749600 -24.5692 -3.71098 -12.9622 0 -0 58.6568 PRESSURE: 1749600 -11301.7 -200.993 48.5146 -200.993 -11938.7 280.292 54.2199 286.052 -12415.8 GPRESSURE: 1749600 784.67 -139.524 131.865 -188.897 198.705 297.451 -13.1381 253.998 -811.523 PRESSAVG: 1749600 788.014 97.8297 -42.4345 97.8297 235.913 59.9382 -34.2141 66.8247 -1010.19 GPRESSAVG: 1749600 791.054 102.232 -42.3038 94.9719 228.297 67.1083 -29.5452 66.2636 -1018.8 ENERGY: 1749600 6570.6230 12350.9378 4973.0942 262.4436 -113805.8756 1218.3724 2.5934 0.0000 35352.0291 -53075.7821 309.7325 -88427.8112 -52896.7072 309.5536 -11885.4325 57.2839 454106.0481 4.5777 0.1836 SMD 1749700 -23.7591 -3.2668 -12.4694 0 -0 24.3461 PRESSURE: 1749700 -11267.7 31.3093 -66.3631 31.3093 -12418.9 487.108 -57.2862 484.747 -13257 GPRESSURE: 1749700 755.086 179.634 108.991 64.072 27.316 481.243 -149.223 456.422 -1119.32 PRESSAVG: 1749700 784.944 68.1207 82.9151 68.1207 287.616 77.1961 88.7184 78.159 -1076.77 GPRESSAVG: 1749700 786.531 64.7388 82.9751 62.9876 296.909 69.737 92.8188 74.089 -1067.29 ENERGY: 1749700 6464.3653 12336.4426 5027.1298 251.8150 -113588.6454 1123.1563 2.3879 0.0000 35332.8397 -53050.5089 309.5644 -88383.3486 -52865.5551 309.8245 -12314.5410 -112.3069 454712.1774 -1.4035 5.3814 SMD 1749800 -23.5306 -3.10031 -12.5848 0 -0 32.2949 PRESSURE: 1749800 -11189.8 -13.8838 193.085 -13.8838 -12260.7 -81.5087 204.108 -89.7549 -13183.5 GPRESSURE: 1749800 919.41 127.415 99.6881 15.6929 -3.79708 -31.8431 199.024 32.5942 -1334.84 PRESSAVG: 1749800 732.866 31.9835 154.826 31.9835 187.454 73.4439 162.696 64.5884 -981.335 GPRESSAVG: 1749800 735.959 31.7376 155.528 33.8415 176.903 74.0992 159.437 65.2318 -984.304 ENERGY: 1749800 6502.3137 12463.4361 5040.3232 257.8941 -113719.1042 1423.5992 2.0582 0.0000 35049.4031 -52980.0764 307.0811 -88029.4794 -52798.4346 309.5145 -12211.3424 -139.7440 455252.4021 -20.3385 -23.8140 SMD 1749900 -23.4482 -3.57617 -12.4252 0 -0 21.1368 PRESSURE: 1749900 -11672.9 -13.8566 261.389 -13.8566 -12022.1 211.181 259.549 216.475 -12978.3 GPRESSURE: 1749900 711.387 106.891 160.186 73.9189 11.4377 21.2087 152.887 213.339 -1003.11 PRESSAVG: 1749900 875.727 113.776 80.9983 113.776 255.796 50.3119 87.138 51.6633 -1073.85 GPRESSAVG: 1749900 872.891 112.42 87.0006 109.566 259.184 46.1639 92.5962 52.0051 -1074.52 ENERGY: 1749900 6421.4038 12292.1886 5058.7460 257.9349 -113646.3913 1177.6888 1.4042 0.0000 35387.4784 -53049.5467 310.0431 -88437.0251 -52861.8021 310.3506 -12224.4179 -93.4277 454565.8569 19.2244 19.1864 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1750000 -23.3133 -3.48796 -12.1697 0 -0 3.31648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1750000 -11686.2 -506.974 149.356 -506.974 -11666.4 251.35 155.389 245.908 -12483.2 GPRESSURE: 1750000 778.054 -374.747 223.716 -228.783 683.305 94.5549 254.398 20.7218 -450.381 PRESSAVG: 1750000 637.806 60.0122 132.217 60.0122 212.869 17.4854 133.334 16.0231 -959.619 GPRESSAVG: 1750000 643.19 61.7042 126.143 64.7539 218.271 27.6477 128.219 10.2665 -960.169 TIMING: 1750000 CPU: 40726.6, 0.0232908/step Wall: 40726.6, 0.0232908/step, 27.4961 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750000 6436.7969 12381.9050 5065.6574 250.6236 -113669.1272 1282.0346 0.6820 0.0000 35287.7722 -52963.6555 309.1695 -88251.4277 -52770.2130 310.3543 -11945.2733 336.9928 453815.9543 -36.3148 -32.9026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750000 WRITING COORDINATES TO DCD FILE AT STEP 1750000 WRITING COORDINATES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART VELOCITIES SMD 1750100 -23.6152 -3.94689 -12.2392 0 -0 8.07168 PRESSURE: 1750100 -11761.5 -84.2549 -352.24 -84.2549 -12330.9 -206.573 -343.705 -215.604 -13309.2 GPRESSURE: 1750100 753.623 77.272 -107.908 65.0373 194.917 -89.0971 79.6154 -101.403 -1034.15 PRESSAVG: 1750100 788.544 0.299087 79.853 0.299087 326.828 -27.4913 85.6581 -35.4865 -998.74 GPRESSAVG: 1750100 784.55 1.31371 79.9802 -0.213563 327.054 -30.2576 89.8325 -24.88 -1000.79 ENERGY: 1750100 6368.4064 12331.3264 5048.6923 232.9156 -113596.9609 1223.7348 2.5719 0.0000 35494.2857 -52895.0278 310.9789 -88389.3135 -52704.7165 310.4547 -12467.2204 -28.5372 454394.6876 38.8773 36.9383 SMD 1750200 -23.8629 -4.21546 -12.3456 0 -0 15.3948 PRESSURE: 1750200 -12065 106.334 -467.372 106.334 -12053.6 132.478 -455.926 125.056 -12945.3 GPRESSURE: 1750200 441.344 66.2608 -143.571 58.5481 289.406 34.6148 -153.696 -24.1588 -844.024 PRESSAVG: 1750200 741.51 99.3323 -23.2158 99.3323 320.725 68.2047 -8.60679 58.6467 -1001.73 GPRESSAVG: 1750200 738.248 100.087 -18.8074 102.876 311.196 68.2036 -15.0139 51.5141 -997.15 ENERGY: 1750200 6451.1213 12480.1503 5058.0418 251.9195 -113511.3914 1000.3972 1.3420 0.0000 35346.8957 -52921.5235 309.6875 -88268.4192 -52732.0025 310.6759 -12354.6165 -37.7578 454580.0637 20.1669 17.4315 SMD 1750300 -23.8731 -4.18432 -12.443 0 -0 22.0975 PRESSURE: 1750300 -11605.5 -30.2174 -239.604 -30.2174 -11854.2 -93.7574 -231.191 -92.1772 -13421 GPRESSURE: 1750300 465.744 -84.1149 -104.774 -234.388 166.189 -72.6426 29.032 -123.739 -1472.67 PRESSAVG: 1750300 682.408 74.5429 -26.2807 74.5429 327.545 19.5926 -17.0698 18.273 -1092.27 GPRESSAVG: 1750300 675.72 67.094 -22.9023 71.2107 337.982 23.8075 -19.8069 20.082 -1094.31 ENERGY: 1750300 6368.4320 12370.1593 5046.0686 246.9491 -113198.9532 1002.9160 0.8959 0.0000 35220.3058 -52943.2265 308.5784 -88163.5323 -52754.6412 309.5629 -12293.5455 -280.2464 455442.9550 -27.4401 -26.8691 SMD 1750400 -23.7641 -4.13624 -12.7305 0 -0 41.9973 PRESSURE: 1750400 -11756.8 -364.13 392.443 -364.13 -11999.6 183.016 401.551 186.635 -12763 GPRESSURE: 1750400 681.145 -77.8575 439.107 -226.01 -48.3514 348.262 646.617 224.094 -634.818 PRESSAVG: 1750400 694.794 -106.737 79.8457 -106.737 367.623 -18.3237 90.9243 -15.285 -972.428 GPRESSAVG: 1750400 709.649 -99.4173 72.6913 -111.099 357.426 -21.4875 87.6429 -8.88461 -971.387 ENERGY: 1750400 6478.6566 12320.1991 5042.2726 247.3502 -113470.1135 1159.5079 2.1864 0.0000 35346.0708 -52873.8700 309.6803 -88219.9407 -52690.1835 309.4393 -12173.1593 -0.6747 455240.4259 29.9964 31.8960 SMD 1750500 -23.7227 -3.57133 -12.4876 0 -0 25.0531 PRESSURE: 1750500 -11808.5 -353.286 135.842 -353.286 -11597.6 -248.479 149.71 -243.431 -13156.2 GPRESSURE: 1750500 615.581 -255.743 43.6113 -119.646 560.306 -148.98 170.802 -156.907 -935.561 PRESSAVG: 1750500 676.749 -70.5348 4.83917 -70.5348 359.918 34.178 19.9903 33.7217 -1079.9 GPRESSAVG: 1750500 669.772 -60.4426 9.48486 -61.1963 365.797 38.3657 38.1448 28.0509 -1078.05 ENERGY: 1750500 6430.4457 12390.1950 5118.5786 264.0080 -113887.5396 1434.0774 1.7166 0.0000 35341.3839 -52907.1343 309.6392 -88248.5182 -52712.5702 310.1126 -12187.4151 80.1091 454365.4299 -14.4112 -14.1613 SMD 1750600 -23.9854 -3.40486 -11.8988 0 0 -15.9267 PRESSURE: 1750600 -11481.9 -359.256 -274.277 -359.256 -11299.8 352.76 -255.724 356.428 -12857.4 GPRESSURE: 1750600 1044.81 -120.433 -33.6611 -238.58 955.07 76.3633 -129.464 199.774 -820.562 PRESSAVG: 1750600 641.538 -90.3004 -37.2532 -90.3004 451.565 78.7108 -22.7004 84.8512 -1097.81 GPRESSAVG: 1750600 633.084 -96.0365 -51.2346 -96.6535 462.674 71.4534 -25.9773 84.2811 -1105 ENERGY: 1750600 6355.3298 12339.4286 5052.9136 242.9812 -113674.4014 1393.6785 1.9671 0.0000 35506.2096 -52781.8929 311.0833 -88288.1025 -52592.4887 310.7909 -11879.6977 393.1054 454290.6673 -1.5679 -3.0809 SMD 1750700 -24.2352 -3.43575 -12.0528 0 0 -5.29097 PRESSURE: 1750700 -11803.3 -410.295 -395.276 -410.295 -12288.2 -3.38921 -385.912 -0.516157 -13445.2 GPRESSURE: 1750700 461.989 -135.321 -273.078 -172.856 14.5593 59.7032 -100.993 198.347 -1553.64 PRESSAVG: 1750700 640.118 -57.6795 26.0189 -57.6795 372.335 78.4749 40.6392 84.8025 -1058.68 GPRESSAVG: 1750700 648.026 -75.5124 32.8663 -55.7938 370.564 67.4045 37.3014 102.608 -1059.51 ENERGY: 1750700 6467.1659 12444.9136 4991.6330 261.2453 -113448.8003 1205.9740 1.8580 0.0000 35393.7360 -52682.2744 310.0979 -88076.0104 -52503.0929 310.9129 -12512.2363 -359.0298 455337.9021 -15.4096 -13.6410 SMD 1750800 -24.1103 -3.58194 -12.5503 0 -0 29.2017 PRESSURE: 1750800 -11317.3 -294.702 -66.9452 -294.702 -11764.5 -273.078 -48.6857 -276.291 -13701 GPRESSURE: 1750800 765.387 -36.256 -8.03213 -41.459 526.723 -179.268 79.3263 -48.3507 -1476.85 PRESSAVG: 1750800 767.628 -68.116 -29.6399 -68.116 345.218 9.76636 -16.4284 9.92636 -1102.83 GPRESSAVG: 1750800 762.352 -58.8979 -25.215 -67.2482 336.144 17.8918 -11.4018 -2.33428 -1096.02 ENERGY: 1750800 6432.3918 12244.5010 5070.7728 271.6346 -113613.3462 1322.6088 1.5345 0.0000 35536.3271 -52733.5757 311.3472 -88269.9027 -52547.3681 310.6442 -12260.8998 -61.5807 454646.2915 3.3389 0.8255 SMD 1750900 -24.2908 -3.79406 -12.7784 0 -0 44.9829 PRESSURE: 1750900 -11877.6 -727.258 -266.695 -727.258 -11819.8 -39.8778 -246.074 -43.596 -12820.5 GPRESSURE: 1750900 367.944 -345.255 223.311 -503.739 523.566 110.88 50.0356 199.459 -1031.37 PRESSAVG: 1750900 680.691 -74.9031 -40.0286 -74.9031 364.675 59.3776 -18.287 53.6198 -998.574 GPRESSAVG: 1750900 682.368 -68.5587 -33.9433 -69.3431 368.556 65.7775 -19.5659 43.977 -999.606 ENERGY: 1750900 6386.0960 12320.6175 5138.9078 265.3537 -113725.9024 1268.0323 2.2172 0.0000 35651.9639 -52692.7140 312.3603 -88344.6779 -52504.1225 310.8206 -12172.6213 -46.6201 454940.3969 15.5974 17.1058 SMD 1751000 -24.1936 -3.73464 -12.6254 0 -0 34.2798 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1751000 -11275.9 -9.18999 288.469 -9.18999 -11658.4 -38.2146 298.011 -43.2752 -13021.9 GPRESSURE: 1751000 922.978 169.653 177.841 159.874 608.152 -12.5005 -8.01295 -60.5592 -1046.97 PRESSAVG: 1751000 695.568 -71.1312 64.6595 -71.1312 309.763 43.1044 81.9532 39.3308 -999.575 GPRESSAVG: 1751000 701.14 -79.8746 47.6412 -71.1195 307.204 40.7902 64.6005 46.074 -993.806 TIMING: 1751000 CPU: 40749.8, 0.0232616/step Wall: 40749.8, 0.0232616/step, 27.4552 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1751000 6345.3152 12433.9162 5079.0239 264.4285 -113667.1697 1281.1751 3.0213 0.0000 35552.2437 -52708.0458 311.4866 -88260.2895 -52518.0161 311.3848 -11985.4181 161.3854 454095.5879 1.9186 4.8459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1751000 WRITING COORDINATES TO DCD FILE AT STEP 1751000 WRITING COORDINATES TO RESTART FILE AT STEP 1751000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1751000 FINISHED WRITING RESTART VELOCITIES SMD 1751100 -23.4701 -3.425 -12.5336 0 -0 27.8343 PRESSURE: 1751100 -11503 -115.36 -200.26 -115.36 -11807.4 68.8336 -195.819 76.0798 -13210.1 GPRESSURE: 1751100 950.252 113.643 -73.1601 191.274 261.822 -14.352 -21.4518 112.652 -812.705 PRESSAVG: 1751100 754.753 -41.0112 -26.6053 -41.0112 335.694 -24.6682 -19.9267 -25.5018 -1133.56 GPRESSAVG: 1751100 766.537 -38.616 -11.9838 -39.209 341.052 -31.822 -9.46726 -23.9859 -1137.7 ENERGY: 1751100 6332.6717 12390.3094 5092.9037 253.0445 -113941.3061 1550.7574 2.7023 0.0000 35637.0793 -52681.8377 312.2299 -88318.9170 -52494.1307 311.4417 -12173.5021 133.1229 455031.6094 -14.3700 -10.0364 SMD 1751200 -23.2096 -3.85135 -12.5718 0 -0 30.4184 PRESSURE: 1751200 -11600.1 -253.839 -39.9785 -253.839 -11982 -187.926 -31.5158 -176.064 -13503.4 GPRESSURE: 1751200 611.581 -130.003 -26.7295 22.5783 -104.044 -210.408 -73.7924 -141.051 -1246.63 PRESSAVG: 1751200 832.88 32.619 -52.3513 32.619 327.035 -117.77 -46.2451 -106.787 -1170.21 GPRESSAVG: 1751200 822.669 31.1437 -47.608 25.7506 320.857 -108.94 -42.281 -107.467 -1162.45 ENERGY: 1751200 6446.1563 12508.2079 5080.6477 252.6004 -113820.2975 1478.8364 1.9319 0.0000 35390.8410 -52661.0760 310.0725 -88051.9170 -52476.6576 311.5361 -12361.8192 -246.3634 455627.2228 -3.4321 -6.3069 SMD 1751300 -23.3773 -4.30675 -12.4968 0 -0 25.1361 PRESSURE: 1751300 -11471.4 -112.424 142.357 -112.424 -12230.3 -18.3156 144.964 -16.0574 -12977.9 GPRESSURE: 1751300 741.42 -60.046 189.917 -60.4249 -48.0533 -216.961 -40.7474 -1.34035 -678.738 PRESSAVG: 1751300 794.328 0.417451 -47.7042 0.417451 340.288 11.5371 -44.8073 15.9976 -1141.97 GPRESSAVG: 1751300 795.701 -4.22656 -50.9671 0.282182 336.98 13.3113 -54.9147 16.8838 -1145.27 ENERGY: 1751300 6498.1169 12546.4825 5135.6397 264.1127 -113537.1160 1258.9662 2.9096 0.0000 35171.2171 -52659.6712 308.1483 -87830.8884 -52480.2859 310.7333 -12226.5334 4.8762 456410.8589 -2.4503 -4.1974 SMD 1751400 -23.4838 -4.08529 -12.482 0 -0 24.038 PRESSURE: 1751400 -11795.8 200.768 168.009 200.768 -12080.6 161.381 174.384 162.033 -13257.3 GPRESSURE: 1751400 475.034 130.6 258.502 35.2105 347.823 128.065 17.5161 63.1822 -935.128 PRESSAVG: 1751400 795.097 -28.3113 81.0734 -28.3113 259.525 -8.11216 87.09 -7.02762 -967.28 GPRESSAVG: 1751400 791.271 -28.6371 76.1873 -20.7013 266.698 -15.8934 96.2842 0.82254 -973.573 ENERGY: 1751400 6371.0064 12510.4527 5044.5403 253.6943 -113563.5379 1209.4470 2.7195 0.0000 35521.9232 -52649.7545 311.2210 -88171.6777 -52459.3382 311.0401 -12377.9054 -37.4235 456478.7247 29.1139 28.1318 SMD 1751500 -23.3817 -4.05461 -12.5936 0 -0 31.721 PRESSURE: 1751500 -11723.4 55.8407 48.3847 55.8407 -12060.1 -260.949 53.1466 -257.825 -13066.7 GPRESSURE: 1751500 852.813 48.7157 121.904 14.1062 255.918 -213.564 -46.025 -177.678 -718.885 PRESSAVG: 1751500 660.66 74.4974 -9.74047 74.4974 285.337 1.30839 -3.69875 1.04549 -985.505 GPRESSAVG: 1751500 660.69 84.0064 -5.70454 68.8457 283.877 2.71262 -3.31194 -6.49552 -978.406 ENERGY: 1751500 6368.3103 12476.5834 5103.3748 241.8492 -113867.3579 1524.1267 2.0650 0.0000 35554.0798 -52596.9687 311.5027 -88151.0485 -52413.1540 311.8789 -12283.3947 129.9488 456008.5634 -13.1694 -11.2799 SMD 1751600 -23.3718 -3.67669 -12.4325 0 -0 20.4619 PRESSURE: 1751600 -12106.7 27.1618 -71.763 27.1618 -12210.5 -189.853 -72.3467 -176.606 -12960.6 GPRESSURE: 1751600 540.06 -164.388 -42.2583 -53.3364 172.324 -120.744 -27.9824 32.3579 -837.824 PRESSAVG: 1751600 682.03 -63.9151 -11.6994 -63.9151 257.219 -67.8491 -7.52517 -58.1157 -930.768 GPRESSAVG: 1751600 677.676 -61.5919 -11.9684 -56.5092 257.126 -65.0272 -18.8272 -52.2198 -932.984 ENERGY: 1751600 6434.7542 12448.3100 5096.8627 257.5934 -113602.6270 1277.6408 1.6259 0.0000 35530.2721 -52555.5678 311.2941 -88085.8399 -52372.7422 311.0549 -12425.9323 -41.8134 456004.6087 2.8272 0.6061 SMD 1751700 -23.5888 -3.29455 -12.4451 0 -0 21.2709 PRESSURE: 1751700 -11754.4 -53.1343 -342.129 -53.1343 -12406.9 40.5592 -350.263 55.8631 -13313.5 GPRESSURE: 1751700 529.931 -72.0223 12.9801 -83.5977 -134.213 77.6508 -257.378 105.968 -1268.84 PRESSAVG: 1751700 698.011 -1.96858 90.5777 -1.96858 272.848 -12.0441 86.2021 3.38132 -929.036 GPRESSAVG: 1751700 697.452 -2.55842 96.057 -21.6504 268.596 -7.27761 81.0122 -1.43712 -933.723 ENERGY: 1751700 6496.2648 12445.4366 5033.9744 257.3870 -113773.1232 1336.6973 1.4028 0.0000 35628.7124 -52573.2479 312.1566 -88201.9603 -52380.2778 312.2599 -12491.6399 -291.0400 455325.9601 13.9406 10.7748 SMD 1751800 -23.718 -3.55033 -12.4802 0 -0 23.6394 PRESSURE: 1751800 -11640.8 -77.0326 380.669 -77.0326 -11847.1 -53.9317 384.77 -36.6479 -13153.7 GPRESSURE: 1751800 650.163 -208.225 375.045 -107.387 449.955 -52.0041 310.95 -1.96201 -1173.41 PRESSAVG: 1751800 669.532 -4.14827 67.0706 -4.14827 307.279 25.3344 64.6383 39.2555 -1031.18 GPRESSAVG: 1751800 673.927 -1.53422 60.5532 -1.00644 309.139 15.4686 81.2443 35.5905 -1029.81 ENERGY: 1751800 6495.6645 12583.9938 5086.1227 261.3924 -113734.7482 1384.7844 1.3933 0.0000 35464.0893 -52457.3077 310.7143 -87921.3971 -52274.5671 311.6776 -12213.8643 -24.4308 456444.6897 -18.1229 -15.5797 SMD 1751900 -23.6263 -3.44155 -12.5085 0 -0 25.5346 PRESSURE: 1751900 -11430 -6.24486 43.4776 -6.24486 -12167.8 -281.699 51.6051 -259.853 -13175.9 GPRESSURE: 1751900 682.353 -60.3273 -20.5223 -25.4333 33.3867 -229.574 61.8189 -238.924 -1137.7 PRESSAVG: 1751900 748.984 36.1505 105.012 36.1505 428.98 -52.6705 110.736 -33.7738 -1059.29 GPRESSAVG: 1751900 752.348 31.5511 112.211 52.6289 423.501 -42.7084 110.283 -27.6218 -1057.84 ENERGY: 1751900 6520.5637 12442.9862 5063.1974 254.6904 -113466.4795 1097.0919 2.6326 0.0000 35576.2648 -52509.0526 311.6971 -88085.3175 -52327.4680 311.7783 -12257.8828 -140.6520 456233.2874 39.5598 39.3379 SMD 1752000 -22.9176 -3.56455 -12.4848 0 -0 23.8165 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1752000 -11153.4 -456.535 -38.0181 -456.535 -11925.8 104.077 -34.5922 117.784 -13208.5 GPRESSURE: 1752000 801.826 -259.973 -48.8107 -316.86 375.333 -64.3122 -197.579 78.0002 -833.251 PRESSAVG: 1752000 749.939 -99.7296 6.3952 -99.7296 394.735 -33.6462 11.1441 -15.9074 -1175.73 GPRESSAVG: 1752000 748.192 -95.2353 0.436842 -112.391 400.057 -46.1889 3.78809 -17.0773 -1176.63 TIMING: 1752000 CPU: 40773.2, 0.0233243/step Wall: 40773.2, 0.0233243/step, 27.5226 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1752000 6460.3271 12469.5369 5013.5262 265.6092 -113813.1650 1433.6635 1.9626 0.0000 35624.5215 -52544.0179 312.1199 -88168.5394 -52356.8183 311.8139 -12095.9113 114.6362 455453.7473 -10.3522 -9.4604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1752000 WRITING COORDINATES TO DCD FILE AT STEP 1752000 WRITING COORDINATES TO RESTART FILE AT STEP 1752000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1752000 FINISHED WRITING RESTART VELOCITIES SMD 1752100 -22.4963 -3.79233 -12.5424 0 -0 27.7499 PRESSURE: 1752100 -11161.5 -510.539 84.7337 -510.539 -11681.5 39.9277 85.6072 48.4686 -13460.5 GPRESSURE: 1752100 1014.41 -83.9263 18.4405 -140.945 655.19 -14.8728 118.938 -38.2892 -1050.07 PRESSAVG: 1752100 782.532 -66.4598 139.496 -66.4598 363.592 41.3597 141.031 50.3181 -1101.53 GPRESSAVG: 1752100 776.18 -61.771 132.704 -68.4779 370.495 48.098 146.739 49.9486 -1096.99 ENERGY: 1752100 6440.4163 12487.2293 5037.8359 247.1319 -113653.4433 1426.4046 0.6974 0.0000 35432.2142 -52581.5137 310.4350 -88013.7279 -52395.1109 311.7456 -12101.1490 206.5081 455631.6201 14.8654 16.5620 SMD 1752200 -22.4461 -4.08319 -12.5593 0 -0 28.8535 PRESSURE: 1752200 -11853.2 -297.978 -64.3825 -297.978 -12372.7 -54.3587 -62.449 -53.0742 -13106.7 GPRESSURE: 1752200 560.009 20.6598 142.191 -228.21 115.653 -17.7455 -15.0669 -26.6457 -893.345 PRESSAVG: 1752200 733.155 -48.6691 26.3569 -48.6691 226.893 88.6341 28.0096 92.0359 -1054.97 GPRESSAVG: 1752200 737.145 -57.6233 30.0926 -43.5963 225.754 88.1102 34.6679 84.2127 -1059.18 ENERGY: 1752200 6504.0342 12313.1998 5067.9173 251.3896 -113416.7463 1319.0720 1.4342 0.0000 35304.4717 -52655.2274 309.3158 -87959.6992 -52462.7522 311.0390 -12444.2038 -72.5607 455496.3735 -31.6418 -32.0953 LDB: ============= START OF LOAD BALANCING ============== 40822.3 LDB: ============== END OF LOAD BALANCING =============== 40822.3 SMD 1752300 -22.3743 -3.90072 -12.2918 0 -0 10.1971 PRESSURE: 1752300 -11738.9 -258.751 -309.129 -258.751 -12372.5 275.655 -303.935 272.601 -13252.6 GPRESSURE: 1752300 592.53 -108.995 -53.4846 -81.4872 7.74318 249.272 -322.298 297.302 -1264.87 PRESSAVG: 1752300 751.506 -79.5843 22.7333 -79.5843 303.204 96.2128 25.951 96.6395 -1001.18 GPRESSAVG: 1752300 758.774 -78.2008 22.6051 -83.8245 295.127 88.8092 16.4393 108.552 -1008.6 ENERGY: 1752300 6383.0439 12497.7248 4998.2996 248.1496 -113359.6518 1110.3257 1.2372 0.0000 35427.4411 -52693.4300 310.3932 -88120.8711 -52508.1171 311.2774 -12454.6825 -221.5337 456291.6714 17.8437 15.1014 LDB: ============= START OF LOAD BALANCING ============== 40824.6 LDB: TIME 40824.6 LOAD: AVG 1.53798 MAX 1.58657 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25654 LDB: TIME 40824.6 LOAD: AVG 1.53798 MAX 1.58657 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25654 LDB: ============== END OF LOAD BALANCING =============== 40824.6 SMD 1752400 -23.0313 -3.59426 -12.4503 0 -0 21.1425 PRESSURE: 1752400 -11501.5 -26.6534 -296.528 -26.6534 -11423.2 118.248 -297.435 115.279 -13140.5 GPRESSURE: 1752400 733.012 108.092 -221.194 260.469 742.145 -5.69609 -150.682 -31.4957 -838.343 PRESSAVG: 1752400 805.584 2.15497 -3.3554 2.15497 291.753 125.944 -0.340644 121.216 -1070.99 GPRESSAVG: 1752400 803.467 1.41265 -9.18775 14.7827 287.444 136.315 -0.587302 115.263 -1067.66 ENERGY: 1752400 6443.1877 12448.4726 5099.9777 258.0896 -113469.5471 1224.0615 1.4329 0.0000 35253.2280 -52741.0971 308.8669 -87994.3251 -52558.3688 311.3466 -12021.7472 212.2715 455650.3905 8.7820 7.7511 SMD 1752500 -24.0464 -3.89032 -12.4607 0 -0 21.796 PRESSURE: 1752500 -11210.2 16.8534 243.073 16.8534 -12145.6 67.8722 250.699 69.3616 -13487.5 GPRESSURE: 1752500 692.296 -115.974 152.929 214.62 -103.418 31.6178 205.912 79.395 -1143.77 PRESSAVG: 1752500 739.346 -20.8494 36.0701 -20.8494 319.638 87.8562 43.1493 90.0385 -1146.4 GPRESSAVG: 1752500 728.553 -25.617 36.1118 -29.5118 317.945 79.9713 40.0895 90.074 -1135.53 ENERGY: 1752500 6431.0447 12368.2122 5072.6653 241.6010 -113210.9554 1045.4969 2.1480 0.0000 35366.1103 -52683.6769 309.8559 -88049.7873 -52496.9631 311.0147 -12281.1308 -184.9653 456803.2511 -29.1379 -29.6780 SMD 1752600 -24.6937 -4.43024 -12.2517 0 -0 7.20397 PRESSURE: 1752600 -11290.1 -91.9922 328.578 -91.9922 -11695.2 253.731 333.507 254.22 -12965.2 GPRESSURE: 1752600 742.044 -5.3837 99.3855 -13.4948 284.987 215.452 353.959 291.965 -960.825 PRESSAVG: 1752600 790.011 6.93696 125.314 6.93696 241.818 -27.8816 131.94 -26.4527 -1073.16 GPRESSAVG: 1752600 793.891 4.97843 140.793 9.2771 252.171 -22.9828 128.886 -40.5652 -1076.82 ENERGY: 1752600 6376.0169 12349.5462 5066.3014 258.0214 -113395.5743 1100.1084 0.8487 0.0000 35554.4359 -52690.2953 311.5059 -88244.7312 -52498.6224 310.3516 -11983.4960 22.0687 456620.7199 -13.7772 -10.2534 SMD 1752700 -24.6485 -4.80988 -12.5666 0 -0 29.0166 PRESSURE: 1752700 -11303.5 57.7792 -41.9884 57.7792 -12014.9 11.3327 -36.8085 11.9861 -13190.9 GPRESSURE: 1752700 942.078 206.339 -170.277 138.22 138.318 -37.2888 -265.52 24.2296 -1010.18 PRESSAVG: 1752700 812.513 61.8915 96.698 61.8915 263.097 28.2585 104.764 27.9005 -991.438 GPRESSAVG: 1752700 814.718 72.4822 93.7118 62.9121 266.27 27.3359 104.294 43.8457 -998.346 ENERGY: 1752700 6507.3457 12392.0990 5039.0039 234.7636 -113479.8903 1205.1350 3.0466 0.0000 35339.7626 -52758.7341 309.6250 -88098.4967 -52585.1054 310.4306 -12169.7598 23.4052 456807.3489 28.0574 27.5471 SMD 1752800 -24.099 -4.84689 -12.8112 0 -0 45.9366 PRESSURE: 1752800 -11349.9 -20.4888 290.325 -20.4888 -11960.3 4.07669 286.727 0.578496 -13274.2 GPRESSURE: 1752800 922.528 31.798 60.6552 108.061 311.074 -106.396 149.626 9.98055 -948.937 PRESSAVG: 1752800 719.106 -25.2465 231.961 -25.2465 301.386 60.8469 233.578 58.9868 -1039.72 GPRESSAVG: 1752800 719.338 -27.0221 221.265 -31.515 301.261 61.7189 244.598 67.1408 -1037.19 ENERGY: 1752800 6512.4697 12411.1858 5052.6608 253.5066 -113670.6090 1415.3653 1.4165 0.0000 35306.1015 -52717.9027 309.3301 -88024.0043 -52536.0375 310.8851 -12194.8123 94.8885 455849.3852 -6.4092 -5.5304 SMD 1752900 -23.534 -4.71689 -12.5371 0 -0 26.8225 PRESSURE: 1752900 -11475.7 -15.4399 289.392 -15.4399 -11919.6 357.517 292.706 360.846 -13107.9 GPRESSURE: 1752900 851.463 -10.5605 125.567 106.575 464.329 253.178 174.536 401.465 -1183.32 PRESSAVG: 1752900 740.252 59.947 132.286 59.947 339.572 64.3191 132.856 64.1984 -1071.72 GPRESSAVG: 1752900 733.397 60.5945 138.546 70.3607 333.434 60.1488 131.301 48.4331 -1066.93 ENERGY: 1752900 6472.6581 12425.9884 5042.8723 250.1314 -113825.9710 1457.8751 1.6023 0.0000 35421.2157 -52753.6276 310.3387 -88174.8433 -52569.1816 310.9727 -12167.7464 44.1566 456226.2063 2.7000 -0.0338 SMD 1753000 -23.3295 -4.04154 -13.1621 0 -0 70.1793 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1753000 -11572.6 34.0296 153.098 34.0296 -11607.2 -90.6671 159.179 -91.9078 -13103.2 GPRESSURE: 1753000 492.685 43.0001 190.276 74.6446 362.925 -60.45 164.512 -179.516 -1040.68 PRESSAVG: 1753000 743.015 115.914 235.406 115.914 319.81 60.4553 241.745 59.0977 -1158.23 GPRESSAVG: 1753000 750.754 111.785 235.408 117.553 311.987 62.9517 235.415 61.555 -1161.85 TIMING: 1753000 CPU: 40796.6, 0.0234242/step Wall: 40796.6, 0.0234242/step, 27.6341 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1753000 6387.0025 12522.4004 4974.5356 244.6171 -113677.5015 1316.2060 1.4804 0.0000 35465.2975 -52765.9622 310.7249 -88231.2596 -52577.6304 310.8104 -12094.3325 -61.6889 456365.1142 -31.8017 -33.0366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1753000 WRITING COORDINATES TO DCD FILE AT STEP 1753000 WRITING COORDINATES TO RESTART FILE AT STEP 1753000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1753000 FINISHED WRITING RESTART VELOCITIES SMD 1753100 -23.2942 -3.56078 -12.6784 0 -0 36.5045 PRESSURE: 1753100 -11661.8 -57.5689 -56.9298 -57.5689 -11632.2 89.2512 -53.7191 91.2082 -13392.2 GPRESSURE: 1753100 654.668 41.0106 85.8247 67.045 425.776 160.946 -111.971 -12.9945 -1002.7 PRESSAVG: 1753100 772.29 54.158 116.94 54.158 250.361 57.852 117.092 58.7682 -988.829 GPRESSAVG: 1753100 769.317 57.5125 112.63 53.5736 257.803 61.0137 123.98 54.3222 -988.626 ENERGY: 1753100 6428.1497 12385.7962 4996.2268 239.3046 -113542.3945 1316.8628 2.2185 0.0000 35476.7252 -52697.1108 310.8250 -88173.8360 -52506.8250 310.7743 -12228.7526 25.9164 456088.1151 11.2741 12.8316 SMD 1753200 -23.5613 -3.63792 -12.59 0 -0 30.2907 PRESSURE: 1753200 -11627.9 -162.312 285.415 -162.312 -12134.1 234.826 286.769 235.425 -13459.7 GPRESSURE: 1753200 474.617 87.9391 177.388 36.7646 80.7326 256.781 64.1016 103.12 -1324.2 PRESSAVG: 1753200 866.016 -38.1158 91.248 -38.1158 257.782 93.9563 93.0239 95.3648 -1222.84 GPRESSAVG: 1753200 861.212 -25.202 95.8176 -46.1725 259.673 96.6514 88.6965 90.9596 -1218.37 ENERGY: 1753200 6473.8854 12267.3302 5023.2191 265.4788 -113733.8250 1329.0291 1.2494 0.0000 35646.3134 -52727.3195 312.3108 -88373.6329 -52541.3927 310.9580 -12407.2587 -256.2831 456221.7823 -33.0144 -32.4953 SMD 1753300 -23.9483 -4.26938 -12.5814 0 -0 29.628 PRESSURE: 1753300 -11430.4 -347.398 724.969 -347.398 -12089.8 323.91 722.968 317.687 -13323.9 GPRESSURE: 1753300 566.376 -163.411 455.415 -94.5737 -74.5781 89.285 267.121 -7.01509 -1236.9 PRESSAVG: 1753300 820.359 14.356 70.8546 14.356 239.748 136.648 68.2169 135.123 -1029.95 GPRESSAVG: 1753300 825.526 4.35897 62.0722 10.802 243.097 132.645 68.1087 134.282 -1038.32 ENERGY: 1753300 6466.5502 12443.3054 5027.7616 235.6683 -113155.0746 867.3523 1.8197 0.0000 35338.4239 -52774.1932 309.6133 -88112.6170 -52589.8783 310.4891 -12281.3590 -248.3690 457269.3232 10.0515 10.0996 SMD 1753400 -23.9875 -4.47186 -12.5442 0 -0 26.9684 PRESSURE: 1753400 -11365.8 -241.423 198.947 -241.423 -11344.8 -67.1815 201.483 -73.4817 -12818.1 GPRESSURE: 1753400 1089.39 19.5256 209.682 -200.475 754.533 -178.733 203.937 -156.932 -625.18 PRESSAVG: 1753400 732.287 -82.4017 57.6595 -82.4017 291.47 53.6337 60.903 48.358 -1082.88 GPRESSAVG: 1753400 742.121 -86.2781 67.7842 -73.0066 291.283 52.3959 60.8656 59.4723 -1080.51 ENERGY: 1753400 6499.1824 12405.5630 4943.5574 259.3328 -113382.8026 1284.0640 2.6497 0.0000 35111.4998 -52876.9535 307.6251 -87988.4534 -52696.6535 310.1671 -11842.8662 406.2489 455694.5692 -19.7068 -15.7028 SMD 1753500 -23.9532 -4.35087 -12.4974 0 -0 23.6477 PRESSURE: 1753500 -11890.8 -47.0337 202.173 -47.0337 -12016.3 257.825 210.361 253.98 -13034.6 GPRESSURE: 1753500 717.93 54.4842 131.772 129.302 104.075 142.232 232.643 223.672 -1294.87 PRESSAVG: 1753500 763.561 -88.186 95.5985 -88.186 243.941 78.4915 103.481 74.1448 -937.245 GPRESSAVG: 1753500 755.374 -79.1764 105.123 -85.8104 239.105 81.363 102.729 75.7399 -935.7 ENERGY: 1753500 6446.0459 12404.6407 4994.4903 252.6849 -113254.9147 1066.3931 1.0051 0.0000 35247.7793 -52841.8755 308.8191 -88089.6547 -52661.4549 310.0003 -12313.9102 -157.6210 456626.1556 23.4189 19.5931 SMD 1753600 -23.9026 -3.88772 -12.5511 0 -0 27.3142 PRESSURE: 1753600 -11543.7 -281.156 -118.481 -281.156 -11546 -247.325 -117.64 -253.708 -12971.2 GPRESSURE: 1753600 760.245 -72.758 72.8322 -115.18 461.132 -57.2377 -17.2955 -94.1233 -1046.88 PRESSAVG: 1753600 682.81 -27.4781 135.31 -27.4781 315.694 110.188 140.105 104.352 -1039.93 GPRESSAVG: 1753600 678.596 -39.1446 126.429 -38.0768 315.519 111.888 147.723 108.204 -1033.99 ENERGY: 1753600 6461.5242 12435.8844 4995.2880 239.5230 -113560.2297 1304.9327 1.0389 0.0000 35320.7343 -52801.3042 309.4583 -88122.0385 -52613.1479 310.1614 -12020.3046 58.1641 456559.3430 -13.8092 -13.2910 SMD 1753700 -23.6504 -3.90502 -12.3707 0 -0 14.7117 PRESSURE: 1753700 -11540.9 -255.13 276.184 -255.13 -11742.3 -505.969 281.113 -517.287 -13449.2 GPRESSURE: 1753700 676.15 -111.519 412.84 -151.405 475.487 -205.901 155.411 -360.931 -1080.09 PRESSAVG: 1753700 769.131 -47.5245 140.038 -47.5245 258.718 60.8368 140.238 53.1817 -1011.73 GPRESSAVG: 1753700 772.249 -57.5204 145.892 -44.9655 260.51 67.4023 132.211 54.5465 -1009.98 ENERGY: 1753700 6397.1617 12323.7427 4976.7685 243.9730 -113566.7544 1139.7907 1.7304 0.0000 35657.4999 -52826.0875 312.4088 -88483.5873 -52636.7192 310.8706 -12244.1268 23.8476 456784.5027 5.3721 7.5941 SMD 1753800 -23.8056 -4.29102 -12.3954 0 -0 16.3531 PRESSURE: 1753800 -11716.5 -129.49 310.115 -129.49 -12164.8 309.823 310.693 298.092 -13129.7 GPRESSURE: 1753800 351.971 38.8069 178.877 -30.0243 238.572 191.06 323.469 258.116 -1107.62 PRESSAVG: 1753800 829.119 -163.894 116.003 -163.894 279.337 129.348 120.091 119.122 -1090.79 GPRESSAVG: 1753800 822.615 -146.164 101.579 -158.253 280.51 119.005 128.608 116.806 -1092.53 ENERGY: 1753800 6440.3240 12462.8737 4944.2988 256.6955 -113675.2123 1257.9611 1.7093 0.0000 35429.2364 -52882.1134 310.4089 -88311.3498 -52692.5855 311.0641 -12336.9652 -172.3597 457214.5771 5.8872 3.5323 SMD 1753900 -24.0759 -4.23487 -12.4405 0 -0 19.4181 PRESSURE: 1753900 -11113.9 129.15 -84.3907 129.15 -12199.4 201.986 -85.1628 189.308 -13418.1 GPRESSURE: 1753900 701.556 73.0287 -10.8301 1.56042 154.586 258.547 -45.4203 60.0867 -1096.55 PRESSAVG: 1753900 706.933 -54.1935 158.681 -54.1935 306.286 218.84 157.426 207.943 -1096.32 GPRESSAVG: 1753900 715.563 -53.4807 167.434 -55.8901 302.023 216.515 167.28 203.678 -1090.44 ENERGY: 1753900 6486.9059 12331.3880 5012.2776 260.4504 -113557.5876 1295.6598 1.4154 0.0000 35245.4476 -52924.0428 308.7987 -88169.4904 -52734.5322 309.8943 -12243.8071 -80.1363 457385.6941 -27.7011 -24.2839 SMD 1754000 -24.2423 -3.98329 -12.8271 0 -0 46.2105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1754000 -11852 -267.198 252.277 -267.198 -11711.4 19.1452 250.851 6.42242 -13665 GPRESSURE: 1754000 245.542 -131.128 381.281 -163.068 330.195 25.2816 273.031 -38.7627 -1525.74 PRESSAVG: 1754000 815.762 -23.4472 119.181 -23.4472 342.135 34.5553 115.784 20.8067 -1114.22 GPRESSAVG: 1754000 821.631 -33.8842 114.15 -26.9835 346.331 40.9551 105.02 23.3236 -1126.89 TIMING: 1754000 CPU: 40819.9, 0.0233582/step Wall: 40819.9, 0.0233582/step, 27.5497 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1754000 6395.8249 12333.0473 4989.1604 259.3545 -113253.9003 1192.9035 2.7196 0.0000 35178.7459 -52902.1442 308.2143 -88080.8901 -52708.1524 309.5759 -12409.4667 -316.6686 458320.4226 14.5580 13.6910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1754000 WRITING COORDINATES TO DCD FILE AT STEP 1754000 WRITING COORDINATES TO RESTART FILE AT STEP 1754000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1754000 FINISHED WRITING RESTART VELOCITIES SMD 1754100 -24.0868 -4.00608 -12.87 0 -0 49.1186 PRESSURE: 1754100 -11459 17.5671 11.7556 17.5671 -12443.8 69.7816 2.68284 57.1881 -12898 GPRESSURE: 1754100 765.154 97.885 -69.262 134.633 169.959 64.247 181.547 -79.2539 -830.73 PRESSAVG: 1754100 647.555 -71.383 193.008 -71.383 257.495 69.6871 187.696 59.2522 -980.265 GPRESSAVG: 1754100 646.944 -64.6482 199.285 -69.7195 260.217 71.9368 187.758 55.3683 -976.865 ENERGY: 1754100 6409.8221 12438.5672 4976.6080 260.5945 -113579.5549 1304.5935 3.0388 0.0000 35352.5173 -52833.8135 309.7368 -88186.3308 -52650.2526 309.0377 -12266.9493 34.7942 456459.9631 -25.0715 -23.2344 SMD 1754200 -24.2565 -3.82993 -12.9259 0 -0 52.9391 PRESSURE: 1754200 -11749.1 -98.6525 483.832 -98.6525 -12020.4 191.994 475.956 179.979 -13269.4 GPRESSURE: 1754200 604.652 -2.25148 360.554 -7.26706 -13.283 70.1203 438.684 -27.5534 -1037.94 PRESSAVG: 1754200 699.173 -78.6837 207.226 -78.6837 251.436 118.434 200.562 106.46 -941.448 GPRESSAVG: 1754200 692.592 -80.9861 206.679 -81.1186 248.557 118.07 208.08 108.499 -942.775 ENERGY: 1754200 6432.7305 12328.3438 5049.7850 258.5193 -113520.4560 1256.5411 3.7799 0.0000 35273.7268 -52917.0297 309.0465 -88190.7565 -52730.0880 309.7143 -12346.2836 -148.8564 457039.1994 3.0535 -0.5422 SMD 1754300 -24.5669 -3.74574 -12.6953 0 -0 36.8431 PRESSURE: 1754300 -11222.5 -276.533 132.871 -276.533 -11276 172.96 127.196 159.736 -13335.9 GPRESSURE: 1754300 659.851 -180.388 126.13 -31.9522 643.12 10.9823 177.505 -18.9566 -1254.57 PRESSAVG: 1754300 708.84 83.4658 264.155 83.4658 352.852 48.3935 255.667 34.9617 -1091.7 GPRESSAVG: 1754300 706.594 89.4929 263.426 86.4847 340.715 42.2916 246.209 30.6518 -1083.83 ENERGY: 1754300 6288.4822 12381.8747 4961.9623 246.0388 -113578.8710 1440.6999 3.2383 0.0000 35246.7869 -53009.7878 308.8104 -88256.5746 -52821.1172 310.4393 -11944.8109 16.1333 456213.5621 -10.0035 -12.1735 SMD 1754400 -24.6981 -3.64649 -12.5723 0 -0 28.2317 PRESSURE: 1754400 -11284.5 -232.254 105.109 -232.254 -11068.6 49.5013 98.6768 58.0037 -12861.3 GPRESSURE: 1754400 788.657 69.6617 196.837 10.3115 820.35 -48.1504 110.81 28.5586 -678.002 PRESSAVG: 1754400 660.908 -69.3658 141.31 -69.3658 405.064 -9.62543 136.848 -8.51943 -1116.56 GPRESSAVG: 1754400 670.757 -75.9648 129.25 -72.2362 423.481 -3.65095 141.889 -16.8066 -1123.91 ENERGY: 1754400 6437.8070 12393.3158 4983.8095 250.1048 -113767.9860 1416.0619 1.8445 0.0000 35295.6427 -52989.3997 309.2385 -88285.0424 -52807.7472 309.3590 -11738.1479 310.3349 456321.5928 -16.8610 -9.8921 SMD 1754500 -24.3714 -3.74768 -12.2862 0 -0 8.28056 PRESSURE: 1754500 -11282.8 -33.8985 359.028 -33.8985 -12158.6 303.052 354.808 318.484 -13278.3 GPRESSURE: 1754500 750.967 92.2711 196.29 147.188 25.873 -57.0171 220.945 122.816 -1212.44 PRESSAVG: 1754500 722.981 43.8524 221.893 43.8524 343.232 121.988 219.832 134.717 -950.815 GPRESSAVG: 1754500 718.68 55.5778 240.276 38.7623 342.56 107.377 209.121 144.007 -945.74 ENERGY: 1754500 6466.2850 12282.4490 5062.5058 252.8493 -113630.2453 1450.8955 1.2624 0.0000 35035.6439 -53078.3543 306.9605 -88113.9982 -52899.3308 309.2202 -12239.8840 -145.1990 456928.8101 38.4662 38.4999 SMD 1754600 -24.0817 -4.34635 -12.1642 0 0 -0.262834 PRESSURE: 1754600 -11944.3 210.078 307.068 210.078 -11886.8 120.655 300.5 131.101 -13025.1 GPRESSURE: 1754600 552.759 255.923 129.017 322.229 271.687 -49.8794 156.205 -70.3284 -705.511 PRESSAVG: 1754600 775.12 56.5411 80.3685 56.5411 168.892 133.797 76.7653 148.315 -984.365 GPRESSAVG: 1754600 784.388 35.8874 77.4696 69.4468 161.918 141.31 86.2388 149.041 -989.568 ENERGY: 1754600 6501.2786 12379.3025 4976.5017 237.9282 -113584.0834 1329.1058 1.3029 0.0000 35092.7176 -53065.9461 307.4606 -88158.6637 -52890.0615 308.6064 -12285.3809 39.6450 456194.9853 -13.4511 -14.4204 SMD 1754700 -23.5189 -4.24281 -11.9833 0 0 -12.9043 PRESSURE: 1754700 -11808.2 98.4539 203.053 98.4539 -12458.5 119.295 192.995 127.52 -13005.9 GPRESSURE: 1754700 879.303 -175.658 239.799 -62.5985 49.4359 -173.544 21.9334 39.4083 -1050.2 PRESSAVG: 1754700 725.272 22.4921 129.91 22.4921 194.569 -33.5988 119.553 -24.7629 -862.575 GPRESSAVG: 1754700 721.771 34.1842 127.141 12.3769 199.608 -37.2238 104.158 -14.0972 -865.27 ENERGY: 1754700 6455.8050 12217.2734 5048.8894 262.5024 -113557.0183 1254.3105 1.7289 0.0000 35346.8558 -52969.6529 309.6872 -88316.5087 -52788.4160 309.4328 -12424.1808 -40.4863 456308.1914 19.0885 18.7028 SMD 1754800 -23.586 -4.54593 -12.4395 0 -0 18.7263 PRESSURE: 1754800 -12159.4 61.0049 -87.8812 61.0049 -12410.1 331.877 -87.1754 336.409 -13397.7 GPRESSURE: 1754800 445.572 10.6278 -87.7604 -78.5968 -136.749 151.245 -76.2171 162.463 -1409.66 PRESSAVG: 1754800 699.083 11.2003 163.977 11.2003 192.536 130.316 158.541 135.334 -915.569 GPRESSAVG: 1754800 679.297 6.99222 167.173 4.40364 187.321 137.944 181.925 124.876 -910.14 ENERGY: 1754800 6465.9443 12358.0373 4986.9112 246.2484 -113359.2672 1032.3680 0.9880 0.0000 35307.1498 -52961.6202 309.3393 -88268.7700 -52776.8469 309.0711 -12655.7630 -366.9442 456255.2914 -7.9835 -14.5073 SMD 1754900 -23.4651 -5.03452 -12.6585 0 -0 33.8727 PRESSURE: 1754900 -11268 -204.406 377.451 -204.406 -12156.5 45.888 367.09 46.5016 -12878.8 GPRESSURE: 1754900 1027.01 -204.924 150.82 -117.515 482.254 -66.7521 101.841 -10.8668 -811.827 PRESSAVG: 1754900 768.936 -69.204 87.8636 -69.204 293.2 12.0032 84.3472 14.6177 -1026.99 GPRESSAVG: 1754900 774.592 -72.7347 83.9411 -45.9219 291.208 7.49522 75.6368 17.4755 -1027.99 ENERGY: 1754900 6390.3816 12369.5777 5073.4928 247.1399 -113911.0678 1502.8726 0.9471 0.0000 35355.1500 -52971.5061 309.7598 -88326.6561 -52786.7638 310.0076 -12101.1052 232.4796 455698.7880 11.7155 12.6033 SMD 1755000 -23.3986 -4.79575 -12.6278 0 -0 31.667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1755000 -11267.5 -101.636 -25.4835 -101.636 -11912.2 169.612 -26.5751 177.118 -12432.1 GPRESSURE: 1755000 613.044 96.9668 -63.3835 46.6606 552.859 -42.1192 125.558 99.954 -748.689 PRESSAVG: 1755000 686.387 73.8572 165.376 73.8572 314.983 89.1441 157.571 94.0428 -899.72 GPRESSAVG: 1755000 679.329 81.804 152.964 62.8704 318.823 86.6204 164.199 94.4213 -897.974 TIMING: 1755000 CPU: 40843.5, 0.0235193/step Wall: 40843.5, 0.0235193/step, 27.7332 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1755000 6405.6194 12242.2789 5076.0796 250.2316 -113578.4558 1346.1267 1.3372 0.0000 35217.3362 -53039.4461 308.5524 -88256.7823 -52853.5945 308.9719 -11870.5938 139.0712 456403.2563 33.8835 33.3925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1755000 WRITING COORDINATES TO DCD FILE AT STEP 1755000 WRITING COORDINATES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART VELOCITIES SMD 1755100 -23.5028 -4.31815 -12.2865 0 -0 7.88264 PRESSURE: 1755100 -11440.9 69.4159 152.514 69.4159 -12270.3 -227.534 149.004 -226.2 -13036.6 GPRESSURE: 1755100 486.549 94.4566 176.261 131.537 44.9579 -158.668 198.302 -46.4999 -1065.28 PRESSAVG: 1755100 680.087 120.089 -6.74891 120.089 289.479 53.837 -7.65818 58.937 -962.322 GPRESSAVG: 1755100 691.169 117.968 4.06129 122.396 292.627 60.3461 -13.8717 52.8604 -966.034 ENERGY: 1755100 6390.9339 12265.1951 5117.8465 256.6113 -113496.2409 1343.8673 1.0793 0.0000 35053.7503 -53066.9572 307.1192 -88120.7075 -52879.2696 308.6562 -12249.2348 -177.9247 455796.2575 2.4149 5.9206 SMD 1755200 -24.1795 -3.85647 -12.2728 0 -0 6.86794 PRESSURE: 1755200 -11935.3 401.59 215.196 401.59 -12623.4 -18.4593 211.598 -26.4175 -13079.2 GPRESSURE: 1755200 582.94 469.184 240.83 352.671 -158.011 58.0316 142.032 274.817 -897.705 PRESSAVG: 1755200 710.638 94.9251 64.0176 94.9251 211.49 30.423 61.0902 25.2787 -922.808 GPRESSAVG: 1755200 714.062 95.6171 62.8627 90.1722 214.342 29.294 72.434 33.5306 -918.045 ENERGY: 1755200 6436.9990 12169.8156 5098.4841 252.5649 -113271.4618 1081.8490 1.2756 0.0000 35135.7971 -53094.6764 307.8380 -88230.4735 -52914.1686 309.0553 -12545.9888 -157.5921 455586.8346 -0.2267 3.4531 SMD 1755300 -24.3114 -3.70987 -12.2106 0 -0 2.47408 PRESSURE: 1755300 -11853.6 372.983 83.6607 372.983 -12104.2 222.746 60.1626 221.708 -13484.8 GPRESSURE: 1755300 592.296 110.811 74.7556 178.953 218.374 285.474 124.538 271.022 -897.561 PRESSAVG: 1755300 630.185 145.076 65.8016 145.076 344 -57.7869 53.6015 -63.2395 -923.575 GPRESSAVG: 1755300 634.376 133.727 68.2915 146.076 334.884 -61.158 35.5924 -67.8583 -928.537 ENERGY: 1755300 6461.6325 12267.2567 5050.8674 247.6516 -113389.3743 1065.0447 1.8270 0.0000 35180.2700 -53114.8243 308.2276 -88295.0943 -52920.8637 308.6533 -12480.8698 -28.9638 454416.8417 16.8699 13.5745 SMD 1755400 -24.0121 -3.86004 -12.571 0 -0 27.4443 PRESSURE: 1755400 -11231.6 306.082 -329.23 306.082 -11864.4 -170.8 -353.979 -176.379 -12816.4 GPRESSURE: 1755400 1206.48 -67.1682 -138.387 77.2326 638.724 87.3954 -161.171 -18.9392 -551.134 PRESSAVG: 1755400 632.176 94.1725 76.7054 94.1725 297.172 -74.8624 52.0487 -75.4813 -905.025 GPRESSAVG: 1755400 627.105 99.3563 73.4831 83.572 300.953 -70.3257 55.1914 -74.4734 -902.316 ENERGY: 1755400 6345.7864 12252.2452 5077.4519 234.4390 -113450.8065 1209.3609 1.9629 0.0000 35275.8070 -53053.7534 309.0647 -88329.5604 -52865.7758 308.6170 -11970.7947 431.3578 453400.3862 8.1077 8.5805 SMD 1755500 -24.1559 -3.5937 -13.1543 0 -0 67.9002 PRESSURE: 1755500 -11295.1 439.958 67.2779 439.958 -11879.7 163.115 33.4031 155.165 -13068.9 GPRESSURE: 1755500 979.922 270.967 122.415 79.3066 393.205 257.043 55.2791 180.99 -1187.26 PRESSAVG: 1755500 694.36 62.1023 27.3519 62.1023 361.935 75.9842 -1.29764 66.4086 -1083.06 GPRESSAVG: 1755500 689.481 60.858 31.7316 77.3395 355.411 76.0047 -4.0614 69.3336 -1083.59 ENERGY: 1755500 6424.7071 12166.9876 5143.3168 252.0462 -113539.1472 1239.8844 3.5693 0.0000 35232.5431 -53076.0928 308.6856 -88308.6359 -52891.8257 308.7829 -12081.2150 61.9573 453441.2627 -8.9208 -12.8978 SMD 1755600 -24.3637 -3.52905 -13.0601 0 -0 61.2843 PRESSURE: 1755600 -11118.4 -80.6369 361.51 -80.6369 -11784.6 98.5982 335.591 83.0821 -13297.1 GPRESSURE: 1755600 914.007 -78.5169 380.049 -63.9546 247.29 -0.858655 191.965 11.0468 -1388.44 PRESSAVG: 1755600 744.742 47.7346 145.759 47.7346 332.585 -7.64109 112.964 -16.9117 -1030.45 GPRESSAVG: 1755600 742.467 58.5244 136.433 42.8019 335.027 -7.1876 124.315 -12.845 -1035.93 ENERGY: 1755600 6388.9875 12343.0122 5041.7862 239.2186 -113520.8198 1259.3582 1.9257 0.0000 35141.9571 -53104.5742 307.8920 -88246.5313 -52911.6223 309.1811 -12066.7162 -75.7143 454074.0724 15.6273 13.8558 SMD 1755700 -24.3943 -3.49735 -12.5286 0 -0 24.2903 PRESSURE: 1755700 -11288.8 125.309 380.525 125.309 -12162.3 3.99259 362.221 -2.17415 -13114.8 GPRESSURE: 1755700 855.188 -108.563 438.527 -28.2483 -135.62 -7.3004 437.877 4.36243 -821.968 PRESSAVG: 1755700 694.81 152.127 118.707 152.127 244.058 -66.1522 94.9331 -75.2424 -949.58 GPRESSAVG: 1755700 697.251 154.665 121.685 149.771 241.184 -71.1953 90.8642 -80.3792 -932.831 ENERGY: 1755700 6506.6633 12163.7976 5017.1137 252.4066 -113563.6852 1281.0157 1.2824 0.0000 35159.5100 -53181.8959 308.0458 -88341.4059 -52999.7100 308.7883 -12188.6453 -34.1335 454871.8187 -3.5708 1.8679 SMD 1755800 -24.271 -3.80472 -12.6813 0 -0 34.8268 PRESSURE: 1755800 -11484.5 611.529 -210.5 611.529 -11846.9 -46.8536 -223.956 -57.2449 -13025.6 GPRESSURE: 1755800 823.809 318.855 -245.799 369.689 447.492 -185.533 -171.741 -88.4818 -984.985 PRESSAVG: 1755800 603.652 93.9626 28.3607 93.9626 218.001 -2.17171 15.1311 -10.0372 -836.12 GPRESSAVG: 1755800 612.404 92.7402 31.3198 95.0955 231.759 1.48596 14.0686 -11.3292 -846.71 ENERGY: 1755800 6445.4566 12306.8065 5024.5600 263.1563 -113697.1183 1248.1391 0.8222 0.0000 35130.1039 -53278.0736 307.7881 -88408.1775 -53090.0120 308.5371 -12119.0080 95.4385 455463.9005 -4.8223 -0.8489 SMD 1755900 -23.8361 -3.96452 -12.6344 0 -0 31.5006 PRESSURE: 1755900 -12062.1 243.599 21.8152 243.599 -12075 -89.4036 14.9472 -102.273 -12965.2 GPRESSURE: 1755900 524.876 190.114 128.825 326.507 342.829 -221.137 121.372 -58.2239 -1022.23 PRESSAVG: 1755900 696.588 82.1691 -0.320518 82.1691 284.126 -0.442211 -12.6579 -10.356 -934.865 GPRESSAVG: 1755900 698.454 73.0021 4.45204 84.0114 274.166 -7.34113 -15.7322 -3.54373 -933.758 ENERGY: 1755900 6458.3380 12272.0082 5044.1773 245.3176 -113329.8524 1079.9746 1.3010 0.0000 35111.7475 -53116.9881 307.6273 -88228.7356 -52928.5540 309.1940 -12367.4227 -51.5086 454720.9421 15.2829 12.9539 SMD 1756000 -23.8227 -4.04804 -12.3784 0 -0 13.6461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1756000 -11835.1 -25.991 -135.742 -25.991 -12436.4 97.3591 -144.961 86.1488 -13239 GPRESSURE: 1756000 651.142 198.485 159.479 -33.15 142.515 46.4727 -74.9383 9.33652 -1194.86 PRESSAVG: 1756000 619.683 70.9093 158.683 70.9093 278.302 -144.595 151.986 -157.726 -875.324 GPRESSAVG: 1756000 617.505 75.353 155.137 75.1829 279.935 -136.486 155.406 -159.926 -874.294 TIMING: 1756000 CPU: 40866.7, 0.02324/step Wall: 40866.7, 0.02324/step, 27.3973 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1756000 6442.8028 12219.4094 4966.1690 232.6441 -113416.0271 1163.9074 1.7934 0.0000 35314.1035 -53075.1974 309.4002 -88389.3009 -52888.5431 309.2422 -12503.4888 -133.7334 455071.5195 7.5540 7.7153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1756000 WRITING COORDINATES TO DCD FILE AT STEP 1756000 WRITING COORDINATES TO RESTART FILE AT STEP 1756000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1756000 FINISHED WRITING RESTART VELOCITIES SMD 1756100 -23.88 -4.38871 -12.1192 0 0 -4.43165 PRESSURE: 1756100 -11963.8 90.2314 -78.9431 90.2314 -11999 151.108 -86.2199 148.468 -13253.2 GPRESSURE: 1756100 443.807 -5.86894 -145.442 40.1424 611.399 360.557 -115.842 176.704 -1451.17 PRESSAVG: 1756100 799.95 31.0545 69.2305 31.0545 226.998 105.08 58.7285 100.286 -905.379 GPRESSAVG: 1756100 782.938 35.2347 71.5459 19.2433 240.826 108.351 58.3728 91.2812 -904.273 ENERGY: 1756100 6430.8175 12227.8150 4975.9287 265.9441 -113391.8283 1109.6857 1.9008 0.0000 35215.4401 -53164.2965 308.5358 -88379.7365 -52974.0549 309.6176 -12405.3174 -131.9882 456639.0457 40.5228 39.8303 SMD 1756200 -23.6974 -4.41428 -12.4024 0 -0 15.1729 PRESSURE: 1756200 -11799.9 28.2236 58.8363 28.2236 -12223.9 98.7804 52.3949 94.4542 -12918.4 GPRESSURE: 1756200 419.847 -181.532 51.9868 -161.313 69.1388 126.134 63.9454 394.695 -927.048 PRESSAVG: 1756200 666.653 5.24611 105.274 5.24611 230.84 44.4766 95.5592 45.9609 -936.758 GPRESSAVG: 1756200 673.256 5.69362 111.446 5.80522 216.513 46.7535 91.2892 54.2502 -946.808 ENERGY: 1756200 6455.8194 12271.8015 4990.2167 255.1920 -113521.5461 1239.4933 1.9907 0.0000 35232.8182 -53074.2142 308.6880 -88307.0324 -52890.5327 308.4377 -12314.0849 -146.0206 456038.5610 -13.0882 -19.0131 LDB: ============= START OF LOAD BALANCING ============== 40915.8 LDB: ============== END OF LOAD BALANCING =============== 40915.8 SMD 1756300 -23.0242 -4.25128 -12.3218 0 -0 9.50478 PRESSURE: 1756300 -11688.6 97.7898 481.005 97.7898 -12035.9 151.825 475.755 146.599 -12912.6 GPRESSURE: 1756300 500.45 103.496 243.617 100.763 117.05 102.846 257.995 308.297 -777.168 PRESSAVG: 1756300 680.849 -37.8633 105.697 -37.8633 116.281 33.5485 102.819 29.3302 -846.767 GPRESSAVG: 1756300 680.152 -40.4248 103.84 -36.9448 112.245 35.1236 94.1691 34.3807 -840.305 ENERGY: 1756300 6460.9845 12189.6712 5023.8792 250.5423 -113780.8902 1346.5124 2.9857 0.0000 35375.0985 -53131.2165 309.9346 -88506.3150 -52937.7933 309.2140 -12212.3354 -53.2225 455921.5171 -16.5459 -15.9691 LDB: ============= START OF LOAD BALANCING ============== 40918.1 LDB: TIME 40918.1 LOAD: AVG 1.54652 MAX 1.59094 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26313 LDB: TIME 40918.1 LOAD: AVG 1.54652 MAX 1.59094 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26313 LDB: ============== END OF LOAD BALANCING =============== 40918.1 SMD 1756400 -23.3018 -3.96296 -12.3709 0 -0 12.844 PRESSURE: 1756400 -11807.7 -26.7358 -1.00641 -26.7358 -11774.2 112.591 -4.8603 103.787 -12675.6 GPRESSURE: 1756400 395.851 -91.8353 -41.249 -48.1319 71.6433 134.861 117.384 147.958 -828.561 PRESSAVG: 1756400 701.331 32.696 178.11 32.696 193.947 77.8723 173.456 68.2279 -895.082 GPRESSAVG: 1756400 709.36 36.0736 167.553 39.7691 199.612 65.0935 179.721 59.8129 -901.595 ENERGY: 1756400 6388.8587 12149.7652 5012.7358 245.0758 -113441.3271 1128.7302 1.4154 0.0000 35269.1116 -53245.6344 309.0060 -88514.7459 -53056.2195 308.9944 -12085.8452 -120.3555 455620.9620 0.0652 2.4591 SMD 1756500 -23.2367 -3.84573 -12.4531 0 -0 18.4858 PRESSURE: 1756500 -11396.6 95.7535 -95.9983 95.7535 -11356.7 51.4165 -117.691 49.1759 -12721.6 GPRESSURE: 1756500 1160.03 110.294 -84.9845 -9.27912 906.391 97.2013 -73.6629 94.7191 -845.452 PRESSAVG: 1756500 672.304 49.1392 32.0812 49.1392 190.184 -61.7683 16.8479 -68.9756 -975.217 GPRESSAVG: 1756500 672.687 46.9742 33.278 54.8169 197.551 -59.5004 30.9793 -64.1288 -967.752 ENERGY: 1756500 6396.6706 12259.1300 5021.7851 249.5698 -113808.2684 1374.6449 1.3640 0.0000 35287.4233 -53217.6808 309.1665 -88505.1041 -53036.1486 309.2083 -11824.9640 406.9900 454770.9570 -37.5762 -32.5048 SMD 1756600 -23.1924 -3.89823 -12.9589 0 -0 53.5596 PRESSURE: 1756600 -11326.9 -417.076 -75.4056 -417.076 -12276 -228.252 -97.1097 -225.168 -13224.8 GPRESSURE: 1756600 1173.59 -132.037 32.2967 -28.2309 321.736 -189.642 10.4078 -307.635 -1105.77 PRESSAVG: 1756600 944.593 38.2946 7.03422 38.2946 219.546 -29.0619 -13.9033 -30.3516 -1121.69 GPRESSAVG: 1756600 940.87 37.4401 15.3398 31.4841 212.123 -20.5354 -18.0073 -36.7385 -1118.45 ENERGY: 1756600 6418.2725 12321.6684 4939.6680 231.8956 -113783.0036 1448.7271 2.3680 0.0000 35242.2606 -53178.1435 308.7708 -88420.4041 -52995.4490 309.9533 -12275.9223 129.8504 454750.2493 14.1501 11.5128 SMD 1756700 -23.243 -4.17641 -12.8779 0 -0 47.8661 PRESSURE: 1756700 -11504.9 -152.733 97.1398 -152.733 -12254.4 -274.526 75.7302 -277.266 -13511.3 GPRESSURE: 1756700 535.901 53.9833 218.042 56.6665 128.282 15.4676 263.661 -104.019 -1434.2 PRESSAVG: 1756700 930.837 74.3113 29.675 74.3113 212.872 76.5208 8.42317 78.6144 -1116.87 GPRESSAVG: 1756700 927.7 70.6647 22.644 71.2676 214.617 78.8009 4.04544 84.3314 -1119.48 ENERGY: 1756700 6411.9063 12185.0446 5016.5604 253.8885 -113549.9953 1304.3650 1.7428 0.0000 35243.5682 -53132.9194 308.7822 -88376.4876 -52942.4835 309.6560 -12423.5474 -256.6729 454655.5107 8.9456 7.6119 SMD 1756800 -23.3284 -3.72368 -12.6943 0 -0 35.0414 PRESSURE: 1756800 -11489.3 -303.056 -32.4024 -303.056 -12027.4 -171.646 -54.8856 -169.26 -12897 GPRESSURE: 1756800 631.536 -87.6575 -127.99 -32.1114 -18.6294 39.4268 -139.346 -106.889 -956.509 PRESSAVG: 1756800 854.652 -61.0228 -56.7312 -61.0228 333.32 15.394 -76.8791 16.7879 -1103.32 GPRESSAVG: 1756800 847.937 -50.0452 -60.4783 -62.998 338.914 2.57865 -79.5549 14.7131 -1108.85 ENERGY: 1756800 6378.6968 12230.8129 5012.8601 254.4908 -113540.2319 1262.3465 1.2376 0.0000 35201.0296 -53198.7576 308.4095 -88399.7872 -53006.7150 308.8622 -12137.9215 -114.5342 454552.5838 28.2189 26.0010 SMD 1756900 -23.3957 -3.7885 -12.3663 0 -0 12.1775 PRESSURE: 1756900 -11524.8 -113.64 -26.7722 -113.64 -11990.6 107.16 -42.9711 109.032 -13173.7 GPRESSURE: 1756900 660.353 -35.6734 -112.199 51.9683 122.828 334.462 -263.444 -32.7489 -1264.82 PRESSAVG: 1756900 734.214 -30.9174 45.9129 -30.9174 330.481 -46.2541 26.5156 -45.6777 -1143.73 GPRESSAVG: 1756900 748.053 -38.7616 59.5457 -32.7225 327.639 -40.8219 15.8377 -46.2674 -1138.59 ENERGY: 1756900 6397.6564 12315.4327 4991.4330 237.4123 -113352.5167 1198.5776 1.1279 0.0000 35110.1868 -53100.6900 307.6136 -88210.8768 -52916.0342 308.6517 -12229.6704 -160.5477 454649.0280 -26.3445 -20.9665 SMD 1757000 -23.9056 -4.16051 -12.6476 0 -0 31.6527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1757000 -11765.1 -7.15321 -139.766 -7.15321 -12409.1 350.731 -162.453 357.108 -13291.3 GPRESSURE: 1757000 622.792 73.0086 -202.059 35.5739 109.035 190.03 -47.4461 244.694 -1542.84 PRESSAVG: 1757000 823.549 -4.85993 -87.7475 -4.85993 284.438 8.85316 -108.506 13.6777 -1044.77 GPRESSAVG: 1757000 818.664 -1.39798 -94.988 1.31597 284.428 1.72727 -93.1976 6.5168 -1042.62 TIMING: 1757000 CPU: 40890.1, 0.0233982/step Wall: 40890.1, 0.0233982/step, 27.5774 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1757000 6441.9569 12186.2416 4992.0248 242.0979 -113265.7904 1024.9998 1.3530 0.0000 35251.6642 -53125.4522 308.8532 -88377.1164 -52933.7637 309.0236 -12488.5034 -270.3373 454935.0160 21.0727 20.1582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1757000 WRITING COORDINATES TO DCD FILE AT STEP 1757000 WRITING COORDINATES TO RESTART FILE AT STEP 1757000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1757000 FINISHED WRITING RESTART VELOCITIES SMD 1757100 -23.8181 -4.19528 -12.5612 0 -0 25.5854 PRESSURE: 1757100 -11649.1 -435.244 -30.8855 -435.244 -12142.8 299.868 -48.0237 305.963 -13347.4 GPRESSURE: 1757100 821.889 -311.076 69.136 -286.47 326.407 212.278 -224.523 -61.9495 -1130.09 PRESSAVG: 1757100 843.244 54.7994 -22.8127 54.7994 233.289 12.8682 -43.8307 22.072 -1083.28 GPRESSAVG: 1757100 851.12 54.8374 -23.5636 55.9177 231.939 17.3659 -45.9796 23.5805 -1087.39 ENERGY: 1757100 6414.8293 12255.6950 4937.4816 245.8159 -113370.1426 1138.5465 2.6827 0.0000 35314.1380 -53060.9535 309.4005 -88375.0915 -52867.3636 308.6953 -12379.7806 6.0695 454162.3206 -2.2483 -1.4450 SMD 1757200 -23.148 -4.21675 -12.167 0 0 -1.87472 PRESSURE: 1757200 -11504.1 54.5825 -201.319 54.5825 -11764.2 75.8462 -216.248 77.947 -13286.2 GPRESSURE: 1757200 1228.15 -134.495 -103.609 61.6472 447.73 47.2882 4.82351 -108.738 -875.276 PRESSAVG: 1757200 762.447 -36.1778 -32.6332 -36.1778 224.265 36.882 -48.1652 42.7097 -1076.25 GPRESSAVG: 1757200 765.326 -35.7211 -24.5169 -42.135 222.654 37.9852 -42.5769 46.7239 -1074.86 ENERGY: 1757200 6374.4969 12301.6717 4976.2215 244.3284 -113482.2964 1298.6343 1.2275 0.0000 35184.3414 -53101.3746 308.2633 -88285.7160 -52915.5899 308.8162 -12184.8341 266.8686 454434.6807 -29.8446 -28.9615 SMD 1757300 -22.7699 -4.09672 -11.7828 0 0 -28.6382 PRESSURE: 1757300 -11787.4 215.945 83.3838 215.945 -12038.1 -110.085 65.4242 -119.156 -14686.5 GPRESSURE: 1757300 476.776 171.458 -34.0362 254.13 -21.6372 -250.539 40.9415 -186.42 -2007.63 PRESSAVG: 1757300 898.039 115.82 6.07242 115.82 218.743 71.495 -12.9493 68.7947 -1066.95 GPRESSAVG: 1757300 888.953 115.875 5.11076 126.91 209.894 76.7748 -18.0911 73.2785 -1068.54 ENERGY: 1757300 6419.7888 12361.1077 4982.9777 239.5136 -113172.7875 1004.0636 1.9058 0.0000 35172.8332 -52990.5970 308.1625 -88163.4303 -52806.6457 309.2183 -12837.2969 -517.4974 455118.5110 16.6110 10.1029 SMD 1757400 -23.1079 -4.27745 -11.4976 0 0 -48.5256 PRESSURE: 1757400 -11295.4 126.154 -294.65 126.154 -12165.2 -44.4733 -314.783 -60.0369 -13758.9 GPRESSURE: 1757400 604.407 -3.32804 -75.1767 79.615 86.7789 -50.3888 -250.517 -94.9725 -1373.96 PRESSAVG: 1757400 823.014 23.0495 10.9922 23.0495 309.299 65.5805 -9.66797 50.5674 -1147.58 GPRESSAVG: 1757400 815.21 18.7141 9.05916 7.8103 315.994 62.1919 -4.50893 40.3773 -1147.75 ENERGY: 1757400 6433.0779 12240.5386 5005.7978 243.0504 -113378.5015 1018.1640 2.3756 0.0000 35442.8177 -52992.6795 310.5279 -88435.4972 -52800.9660 309.6404 -12406.5052 -227.5929 454982.6123 -5.0882 -5.5150 SMD 1757500 -23.2115 -4.39894 -11.4177 0 0 -54.1436 PRESSURE: 1757500 -11328.4 161.581 -320.767 161.581 -11923.8 -15.7748 -340.414 -29.9844 -13290.1 GPRESSURE: 1757500 673.513 79.6478 -92.479 150.697 -106.828 -230.157 -301.666 27.496 -1267.56 PRESSAVG: 1757500 955.617 -15.5307 -24.3709 -15.5307 222.784 119.503 -45.1531 104.507 -1176.32 GPRESSAVG: 1757500 955.324 -7.0092 -24.6517 -12.3256 225.98 121.297 -50.0143 115.85 -1179.67 ENERGY: 1757500 6367.5060 12239.2114 4964.1280 240.9127 -113300.7999 1202.8906 2.1685 0.0000 35306.2217 -52977.7610 309.3312 -88283.9826 -52794.2610 310.0965 -12180.7413 -233.6253 455127.7954 0.6935 0.5458 SMD 1757600 -22.7881 -4.34249 -12.0413 0 0 -10.8894 PRESSURE: 1757600 -10822 132.658 -125.781 132.658 -11419.6 165.664 -146.615 148.426 -13176 GPRESSURE: 1757600 1327.76 118.309 -5.22561 193.335 625.793 219.871 7.83778 -25.666 -911.244 PRESSAVG: 1757600 964.469 -24.8972 9.48045 -24.8972 211.953 83.6322 -9.52171 68.0675 -1238.56 GPRESSAVG: 1757600 973.231 -29.3648 5.1967 -18.9875 210.672 92.9705 -0.980874 56.5215 -1237.59 ENERGY: 1757600 6362.6219 12300.7666 5001.9097 238.3568 -113570.0670 1265.0537 2.9473 0.0000 35461.7919 -52936.6191 310.6942 -88398.4110 -52749.5612 309.8041 -11805.8388 347.4364 454821.6207 -20.7117 -17.8954 SMD 1757700 -22.8521 -4.50404 -12.5016 0 -0 21.0218 PRESSURE: 1757700 -11430.6 15.9287 10.7349 15.9287 -12339.9 -32.0676 -2.08912 -46.0871 -13184.2 GPRESSURE: 1757700 653.462 37.5379 160.752 111.602 27.3161 131.858 134.74 126.174 -1188.84 PRESSAVG: 1757700 911.096 -6.47985 64.5635 -6.47984 171.834 92.9869 50.546 77.2961 -1086.94 GPRESSAVG: 1757700 909.916 -18.9613 60.7092 -4.04152 169.344 83.0793 50.4871 79.2011 -1074.5 ENERGY: 1757700 6427.3096 12371.7310 4988.9333 245.6884 -113414.2234 1103.3088 3.6885 0.0000 35357.4005 -52916.1633 309.7796 -88273.5638 -52730.0733 310.2199 -12318.2333 -169.3524 454215.7042 -1.3369 1.5877 SMD 1757800 -22.9882 -3.99104 -12.3255 0 -0 8.72092 PRESSURE: 1757800 -11096.4 -148.496 -81.257 -148.496 -12574.5 -281.667 -88.1168 -293.386 -13361.9 GPRESSURE: 1757800 1051.03 -141.895 -144.947 -218.283 -9.76514 -146.731 24.0644 104.672 -1437.16 PRESSAVG: 1757800 864.488 74.2736 45.9567 74.2736 215.559 79.5655 35.7237 68.5107 -1074.38 GPRESSAVG: 1757800 864.083 86.6375 54.4968 66.9942 217.175 76.883 33.2067 77.2786 -1082.81 ENERGY: 1757800 6426.2610 12236.7682 4986.6826 253.7814 -113404.4400 1189.0447 4.0116 0.0000 35390.9504 -52916.9401 310.0735 -88307.8905 -52729.7278 310.3096 -12344.2623 -131.9663 454586.8943 1.8889 -0.5176 SMD 1757900 -23.3906 -3.59708 -12.4097 0 -0 14.498 PRESSURE: 1757900 -11489.8 -202.767 -61.331 -202.767 -12333.1 70.5112 -65.2357 49.6515 -12846.3 GPRESSURE: 1757900 563.058 -205.042 62.6622 -132.703 -68.5115 315.29 -268.121 308.72 -618.159 PRESSAVG: 1757900 804.001 -32.9967 40.9053 -32.9967 173.302 115.242 36.3888 102.002 -972.266 GPRESSAVG: 1757900 800.27 -34.2101 38.4384 -29.4716 176.175 112.27 36.6242 110.938 -962.929 ENERGY: 1757900 6403.4818 12329.3264 5034.9813 235.8747 -113161.2430 1020.3688 3.6524 0.0000 35135.5158 -52998.0417 307.8355 -88133.5575 -52809.2139 309.8023 -12223.0868 -41.2042 454555.8735 1.6787 4.5055 SMD 1758000 -23.4243 -3.9613 -12.505 0 -0 21.0503 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1758000 -11376.5 -249.375 -62.4257 -249.375 -11646.5 111.469 -73.0248 102.815 -13393 GPRESSURE: 1758000 1017.54 -123.807 -11.2689 -221.314 471.348 226.069 -107.256 138.396 -899.068 PRESSAVG: 1758000 724.363 -7.89759 67.3142 -7.89759 232.326 183.851 60.5068 168.763 -1035 GPRESSAVG: 1758000 733.396 -9.69564 70.8021 -13.0856 222.793 181.306 39.5777 158.311 -1044.82 TIMING: 1758000 CPU: 40913.3, 0.0231939/step Wall: 40913.3, 0.0231939/step, 27.3301 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1758000 6483.6299 12161.4638 5043.4336 253.7332 -113634.7208 1371.0045 2.3207 0.0000 35180.2774 -53138.8578 308.2277 -88319.1353 -52957.1979 308.6467 -12138.6408 196.6071 454064.1969 -26.1047 -29.5436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1758000 WRITING COORDINATES TO DCD FILE AT STEP 1758000 WRITING COORDINATES TO RESTART FILE AT STEP 1758000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1758000 FINISHED WRITING RESTART VELOCITIES SMD 1758100 -23.4235 -3.86114 -12.8358 0 -0 43.967 PRESSURE: 1758100 -10816.3 -232.606 155.057 -232.606 -11547.2 12.9998 128.105 2.90878 -13003.9 GPRESSURE: 1758100 1402.14 -159.377 285.558 -238.704 298.132 -64.1694 177.26 -19.2595 -543.545 PRESSAVG: 1758100 840.906 -171.61 195.895 -171.61 295.774 -0.868169 177.8 -8.50148 -1145.29 GPRESSAVG: 1758100 838.261 -176.178 196.845 -151.717 296.406 8.57539 193.221 -6.68876 -1140.99 ENERGY: 1758100 6370.6760 12254.1177 4948.0769 247.9190 -113657.0727 1308.6128 5.2087 0.0000 35361.4186 -53161.0429 309.8148 -88522.4615 -52975.3505 308.9607 -11789.1252 385.5763 454192.2267 -2.8690 -2.1066 SMD 1758200 -24.1938 -3.43511 -12.6164 0 -0 28.6552 PRESSURE: 1758200 -11622.2 20.0884 335.3 20.0884 -12122.9 -48.6116 307.993 -60.7797 -13565 GPRESSURE: 1758200 525.247 107.701 426.722 -150.451 50.3716 -52.1033 235.596 -146.378 -1369.21 PRESSAVG: 1758200 964.072 81.7644 49.0529 81.7644 144.08 -42.9464 19.1743 -52.5709 -1088.62 GPRESSAVG: 1758200 962.22 81.8065 49.9855 63.0688 152.632 -43.7315 23.164 -50.4094 -1088.21 ENERGY: 1758200 6449.4160 12237.4988 5087.1087 247.9835 -113376.5689 1164.0915 5.7277 0.0000 35129.6476 -53055.0952 307.7841 -88184.7427 -52869.9339 308.8748 -12436.7145 -264.5304 454436.3960 6.5095 8.8808 SMD 1758300 -24.4297 -2.87459 -12.3107 0 -0 7.34585 PRESSURE: 1758300 -11750 -128.678 -300.929 -128.678 -11894.3 -250.508 -314.879 -255.804 -13428 GPRESSURE: 1758300 639.362 69.8349 -124.98 47.6621 376.135 -51.8282 -83.853 -366.892 -1226.79 PRESSAVG: 1758300 826.426 12.5816 27.4865 12.5816 260.092 -35.1349 8.73155 -42.495 -1145.45 GPRESSAVG: 1758300 830.106 20.2609 16.6629 22.6736 261.353 -30.6597 0.115174 -51.5493 -1151.28 ENERGY: 1758300 6460.3939 12188.4195 5090.1593 259.0347 -113531.0525 1307.0691 3.7998 0.0000 35165.0110 -53057.1652 308.0940 -88222.1763 -52871.8403 309.4863 -12357.4385 -70.4293 453572.0152 -19.6440 -19.9391 SMD 1758400 -24.328 -2.59336 -12.3803 0 -0 12.1112 PRESSURE: 1758400 -12193.1 -540.142 -69.7298 -540.142 -12285.3 -451.065 -93.4791 -459.075 -14367.1 GPRESSURE: 1758400 174.63 -427.735 -4.17524 -323.436 81.0316 -187.298 -134.712 -269.97 -2023.81 PRESSAVG: 1758400 886.106 15.5854 23.9701 15.5854 399.671 -7.70112 5.29716 -15.392 -1171.3 GPRESSAVG: 1758400 887.119 3.78807 31.4264 15.1598 387.149 -20.9732 13.0782 -10.0526 -1167.27 ENERGY: 1758400 6431.0301 12246.3387 5072.7591 251.7052 -113594.2674 1219.5059 3.1423 0.0000 35306.7508 -53063.0353 309.3358 -88369.7860 -52871.7654 309.8521 -12948.5043 -589.3836 453927.9817 38.1595 35.6665 SMD 1758500 -24.2389 -2.72609 -12.5053 0 -0 20.7286 PRESSURE: 1758500 -10855.7 30.289 -67.2399 30.289 -11853.5 -125.799 -85.9268 -132.96 -12881.9 GPRESSURE: 1758500 1380.6 78.1332 -187.299 19.0697 509.959 -49.0128 0.0295946 -179.331 -500.432 PRESSAVG: 1758500 928.673 -9.42423 69.3948 -9.42423 342.43 -142.553 47.7664 -150.468 -1230.74 GPRESSAVG: 1758500 919.035 -7.67586 64.1718 -13.497 350.945 -134.652 55.2638 -150.061 -1224.29 ENERGY: 1758500 6416.1854 12347.1392 5045.5683 263.6691 -113556.2152 1340.1632 2.6021 0.0000 35065.1815 -53075.7064 307.2193 -88140.8879 -52892.5333 309.9111 -11863.7184 463.3760 453511.8414 13.4549 15.2299 SMD 1758600 -24.091 -3.22129 -13.0702 0 -0 59.9018 PRESSURE: 1758600 -10692.7 -378.65 -47.1111 -378.65 -11478.3 -47.9066 -81.5376 -54.4266 -13149.6 GPRESSURE: 1758600 1492.06 -146.685 -151.985 -65.6401 900.278 -145.76 -57.7696 -77.7433 -571.145 PRESSAVG: 1758600 817.723 3.16516 19.492 3.16516 284.526 -22.2854 -10.0793 -31.0308 -1131.75 GPRESSAVG: 1758600 820.244 12.3711 21.5289 -3.92195 277.921 -18.691 -24.3217 -33.6425 -1132.89 ENERGY: 1758600 6459.5936 12224.9389 5074.5540 245.7001 -113686.5657 1430.5458 4.3386 0.0000 35104.2910 -53142.6037 307.5620 -88246.8948 -52962.2047 309.8390 -11773.5312 607.0649 453920.6528 -9.8352 -11.5746 SMD 1758700 -23.5903 -3.27612 -13.455 0 -0 86.5737 PRESSURE: 1758700 -11632.1 -342.935 -199.522 -342.935 -12468.4 159.081 -228.491 148.468 -13366.2 GPRESSURE: 1758700 498.561 -362.29 -231.172 -256.225 -20.7253 159.695 -13.6724 220.023 -1178.18 PRESSAVG: 1758700 902.782 -103.021 134.519 -103.021 285.105 -0.342878 101.211 -7.95405 -1191.58 GPRESSAVG: 1758700 900.942 -100.638 139.914 -99.9474 291.64 -7.61469 101.18 -11.1563 -1198.75 ENERGY: 1758700 6485.8455 12149.2636 5021.5492 252.4712 -113493.7809 1117.6387 3.2449 0.0000 35338.2819 -53125.4859 309.6120 -88463.7678 -52943.6720 310.0554 -12488.9121 -233.4488 454752.5199 -1.2307 -2.0575 SMD 1758800 -23.3229 -3.18715 -13.1091 0 -0 62.4668 PRESSURE: 1758800 -10891.9 -7.54861 264.703 -7.54861 -11494 27.5911 244.947 15.5581 -12947.4 GPRESSURE: 1758800 1031.11 12.7058 99.7931 -41.6169 554.631 -58.1064 179.784 85.3723 -1096.33 PRESSAVG: 1758800 755.993 -85.7937 184.03 -85.7937 359.651 51.7854 164.831 38.6834 -1170.07 GPRESSAVG: 1758800 765.629 -93.7237 172.695 -86.2653 358.357 63.0089 168.241 50.2252 -1167.28 ENERGY: 1758800 6320.7189 12194.1894 5044.0796 252.6402 -113444.8239 1355.5229 2.6384 0.0000 35072.3710 -53202.6634 307.2823 -88275.0344 -53013.6834 308.9017 -11777.7634 163.1372 455219.7730 -18.1426 -14.4312 SMD 1758900 -23.1688 -3.36262 -12.9357 0 -0 50.349 PRESSURE: 1758900 -11211.5 90.306 467.856 90.306 -12106.6 139.704 442.03 135.305 -12742 GPRESSURE: 1758900 935.119 314.791 157.725 164.839 326.127 196.531 157.949 84.5567 -793.624 PRESSAVG: 1758900 811.663 -73.1758 156.084 -73.1758 380.941 124.683 136.049 113.745 -1214.55 GPRESSAVG: 1758900 806.711 -67.4958 156.092 -71.0213 381.984 119.756 138.432 104.676 -1215.78 ENERGY: 1758900 6370.6828 12243.4037 5065.6006 238.1456 -113457.4838 1101.1922 2.0076 0.0000 35293.7346 -53142.7167 309.2218 -88436.4513 -52961.3498 308.8848 -12020.0030 155.8737 454892.6397 -7.3169 -9.0274 SMD 1759000 -23.2821 -3.94905 -12.8917 0 -0 47.2218 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1759000 -12210.8 -140.108 -125.405 -140.108 -12411.2 -2.93753 -159.765 -0.239884 -13291.7 GPRESSURE: 1759000 507.227 -42.2325 21.7001 -29.3945 62.5824 1.44997 -78.3489 34.1255 -1033.5 PRESSAVG: 1759000 793.718 -119.853 124.022 -119.853 353.961 31.5906 91.9955 34.1766 -1179.46 GPRESSAVG: 1759000 793.628 -112.456 125.826 -113.176 365.707 39.3449 93.2521 28.9586 -1175.45 TIMING: 1759000 CPU: 40936.6, 0.0232833/step Wall: 40936.6, 0.0232833/step, 27.429 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1759000 6451.6310 12190.2830 5021.4899 253.4832 -113771.3171 1436.7900 2.4273 0.0000 35241.6124 -53173.6005 308.7651 -88415.2129 -52992.7741 309.2344 -12637.9160 -154.5651 455166.6089 -10.5925 -5.3723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1759000 WRITING COORDINATES TO DCD FILE AT STEP 1759000 WRITING COORDINATES TO RESTART FILE AT STEP 1759000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1759000 FINISHED WRITING RESTART VELOCITIES SMD 1759100 -23.2322 -4.37569 -13.0227 0 -0 56.2602 PRESSURE: 1759100 -11864 -299.736 -31.6614 -299.736 -11797.7 -96.4405 -68.1337 -91.8036 -13194.8 GPRESSURE: 1759100 587.211 -135.355 172.223 -157.732 467.51 -32.7308 144.847 79.1148 -1140.47 PRESSAVG: 1759100 839.208 -68.4633 242.08 -68.4633 399.233 39.6736 207.358 43.1448 -1190.15 GPRESSAVG: 1759100 838.462 -77.5813 245.415 -73.8803 386.439 24.2219 203.336 54.2055 -1187.47 ENERGY: 1759100 6389.8518 12233.3724 5085.4891 269.4223 -113506.4108 1242.4069 2.4163 0.0000 35065.9337 -53217.5182 307.2259 -88283.4519 -53026.0778 308.1145 -12285.5055 -28.5835 456032.4042 16.0969 12.4780 SMD 1759200 -23.2324 -4.49636 -12.8665 0 -0 45.3343 PRESSURE: 1759200 -12059.2 58.3271 267.225 58.3271 -11987.3 -434.43 236.015 -434.527 -13821.4 GPRESSURE: 1759200 278.045 89.4371 151.68 91.6161 393.213 -157.675 321.481 -239.642 -1674.58 PRESSAVG: 1759200 713.686 36.7063 117.055 36.7063 408.738 32.7704 78.889 33.5025 -1168.91 GPRESSAVG: 1759200 717.078 20.7902 123.064 44.2439 406.589 41.9712 78.92 28.6865 -1178.83 ENERGY: 1759200 6466.0564 12218.9374 5058.2518 240.8024 -113529.8419 1234.5405 1.9271 0.0000 35048.3244 -53261.0020 307.0716 -88309.3264 -53082.0516 308.3578 -12622.6611 -334.4413 456097.7017 -15.4966 -18.3880 SMD 1759300 -23.4709 -3.99913 -12.5472 0 -0 23.0837 PRESSURE: 1759300 -11453 -194.004 -119.956 -194.004 -11828 208.146 -146.04 219.484 -13759.4 GPRESSURE: 1759300 674.611 -107.254 -33.37 7.56839 537.839 77.9106 80.3437 53.6922 -1433.23 PRESSAVG: 1759300 799.845 -18.4139 122.023 -18.4139 482.148 7.89688 96.8883 15.096 -1298.64 GPRESSAVG: 1759300 787.398 2.04863 113.072 -34.9378 490.788 -0.377617 99.1424 15.2018 -1290.87 ENERGY: 1759300 6412.6293 12148.9392 5034.3869 243.0783 -113661.6560 1297.3213 1.5317 0.0000 35383.3276 -53140.4418 310.0067 -88523.7693 -52960.7169 308.6065 -12346.8261 -73.5947 454039.2975 -5.5507 -4.2273 SMD 1759400 -23.4842 -4.31751 -12.9285 0 -0 49.5037 PRESSURE: 1759400 -12131 -179.313 94.0548 -179.313 -11828.5 42.6712 71.3704 53.8216 -13487.8 GPRESSURE: 1759400 381.613 -134.42 93.5891 -199.209 213.842 13.9665 125.611 -174.196 -1235.18 PRESSAVG: 1759400 790.137 -9.93336 154.234 -9.93336 385.512 43.4407 131.664 55.3291 -1184.38 GPRESSAVG: 1759400 804.207 -13.5628 147.356 -3.13705 375.338 48.9232 135.399 55.7566 -1190.88 ENERGY: 1759400 6473.5913 12145.8411 5023.4276 236.3536 -113507.4484 1312.2623 1.2388 0.0000 35202.7453 -53111.9884 308.4246 -88314.7336 -52932.9147 309.4552 -12482.4542 -213.2400 454964.2627 -2.9093 -3.7790 SMD 1759500 -23.7708 -4.76737 -12.6871 0 -0 32.6629 PRESSURE: 1759500 -11364.1 55.8833 89.5702 55.8833 -12019.9 195.348 66.1582 213.094 -13697.1 GPRESSURE: 1759500 1053.52 69.09 37.2733 52.3175 255.311 145.848 -37.4755 12.2268 -1291.94 PRESSAVG: 1759500 795.947 44.2119 180.459 44.2119 317.871 49.2145 160.427 65.0416 -1092.35 GPRESSAVG: 1759500 794.064 52.381 192.2 45.8882 325.312 51.0567 142.812 62.925 -1090.17 ENERGY: 1759500 6543.1024 12279.0908 5034.1153 240.8847 -113752.4171 1360.3055 2.9473 0.0000 35215.7400 -53076.2312 308.5384 -88291.9711 -52896.4294 308.7391 -12360.3731 5.6310 454657.4187 7.1559 9.7362 SMD 1759600 -23.1301 -4.35563 -12.4384 0 -0 15.3146 PRESSURE: 1759600 -11532.4 -171.189 53.8287 -171.189 -11956.3 -34.6345 24.0478 -33.9391 -13704.9 GPRESSURE: 1759600 816.016 45.6606 182.719 -70.799 351.781 -11.6979 184.166 11.3047 -1368.72 PRESSAVG: 1759600 773.115 -25.7698 119.364 -25.7698 407.51 -42.7089 91.0664 -31.4559 -1258.43 GPRESSAVG: 1759600 768.56 -44.3636 121.564 -22.5608 415.035 -41.4391 101.711 -33.6009 -1256.27 ENERGY: 1759600 6376.3449 12279.4207 5018.3728 256.0339 -113742.9596 1284.8870 2.4253 0.0000 35250.5373 -53274.9378 308.8433 -88525.4751 -53085.3143 308.6998 -12397.8396 -66.9729 455094.2604 -25.9368 -24.2246 SMD 1759700 -23.0405 -4.2868 -12.7881 0 -0 39.5439 PRESSURE: 1759700 -11584.9 79.7761 297.278 79.7761 -11698.6 196.249 250.216 194.607 -13090.5 GPRESSURE: 1759700 742.457 150.002 370.375 374.28 475.907 226.599 186.778 186.029 -880.324 PRESSAVG: 1759700 785.748 14.4858 175.051 14.4858 432.806 134.579 138.067 132.276 -1188.05 GPRESSAVG: 1759700 783.599 22.1557 169.501 16.5104 431.595 126.211 144.537 135.726 -1188.88 ENERGY: 1759700 6403.7961 12274.9890 5072.6228 247.7703 -113841.3648 1233.6458 3.6203 0.0000 35412.1055 -53192.8150 310.2588 -88604.9204 -52999.7530 308.9782 -12124.6891 112.6799 454532.3384 10.1683 8.7696 SMD 1759800 -23.2564 -4.36204 -12.4084 0 -0 13.088 PRESSURE: 1759800 -11410.9 -214.903 265.857 -214.903 -11449.5 43.5059 226.411 46.6955 -13176.7 GPRESSURE: 1759800 926.849 -115.657 396.16 -71.8356 579.674 73.1915 381.803 14.0346 -938.975 PRESSAVG: 1759800 842.535 -33.3181 92.7446 -33.3181 436.871 -2.40608 50.1011 -1.02713 -1227.63 GPRESSAVG: 1759800 845.034 -44.5123 98.424 -24.4597 436.36 -1.86254 55.4217 0.41589 -1231.36 ENERGY: 1759800 6424.2900 12261.5888 5073.2860 238.9029 -113483.4513 1355.1762 2.4283 0.0000 35019.8148 -53107.9644 306.8218 -88127.7792 -52921.3942 308.2929 -12012.3641 189.1828 454998.2314 17.2597 16.6797 SMD 1759900 -23.1025 -4.61955 -12.6422 0 -0 29.2649 PRESSURE: 1759900 -11227.6 -11.2595 356.125 -11.2595 -11476.6 348.091 321.21 345.836 -13044.1 GPRESSURE: 1759900 1206.12 -106.783 420.408 -69.7232 943.352 141.329 231.142 267.571 -926.037 PRESSAVG: 1759900 852.44 28.4854 93.6463 28.4854 302.804 158.488 54.415 161.506 -1150.15 GPRESSAVG: 1759900 853.992 35.6388 96.5405 12.8094 303.665 167.731 58.6644 152.856 -1151.33 ENERGY: 1759900 6480.4035 12076.7076 5066.0606 245.1210 -113800.9787 1428.8222 1.8351 0.0000 35422.6438 -53079.3848 310.3512 -88502.0287 -52891.2191 308.5323 -11916.1178 407.8119 454564.1703 1.6985 2.1079 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1760000 -22.8422 -5.04397 -12.4766 0 -0 17.6908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1760000 -11408.3 242.939 31.5898 242.939 -11923.4 108.803 5.45141 110.577 -13645.9 GPRESSURE: 1760000 976.666 104.575 181.141 80.0244 257.233 -9.81486 51.136 118.519 -1362.3 PRESSAVG: 1760000 890.287 48.0029 124.489 48.0029 339.072 57.6901 95.8648 57.439 -1150.96 GPRESSAVG: 1760000 889.382 48.08 119.026 46.9807 322.407 47.0535 88.978 67.5975 -1143.04 TIMING: 1760000 CPU: 40959.9, 0.0233587/step Wall: 40959.9, 0.0233587/step, 27.5114 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760000 6406.0735 12218.5983 5034.1026 241.9621 -113464.1047 1171.5949 1.2409 0.0000 35321.4462 -53069.0862 309.4645 -88390.5324 -52876.3688 309.6490 -12325.8852 -42.8017 455699.9557 26.1314 22.9176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1760000 WRITING COORDINATES TO DCD FILE AT STEP 1760000 WRITING COORDINATES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART VELOCITIES SMD 1760100 -22.7179 -4.99002 -12.4629 0 -0 16.6666 PRESSURE: 1760100 -11939.7 103.215 -156.51 103.215 -12505.6 230.178 -162.566 235.354 -13762.8 GPRESSURE: 1760100 360.573 74.8202 157.802 212.623 -138.355 164.349 -10.6932 34.1469 -1625.42 PRESSAVG: 1760100 931.435 -29.827 44.4787 -29.827 166.932 48.9315 31.0861 50.7064 -1055.93 GPRESSAVG: 1760100 924.787 -22.1689 42.5989 -30.7977 186.221 45.8874 29.1616 50.786 -1067.14 ENERGY: 1760100 6487.7675 12193.4656 5011.1186 262.5597 -113561.8042 1173.1954 1.0940 0.0000 35440.2332 -52992.3703 310.5053 -88432.6036 -52800.7896 310.1215 -12736.0385 -467.7331 456439.0730 14.1461 14.6214 SMD 1760200 -22.8178 -4.81517 -12.0392 0 0 -12.8397 PRESSURE: 1760200 -11370.6 46.2032 115.691 46.2032 -11561.3 117.681 105.052 123.983 -13110 GPRESSURE: 1760200 643.393 26.3459 308.212 54.6143 154.725 101.451 51.8143 62.5614 -975.361 PRESSAVG: 1760200 912.586 12.7275 120.666 12.7275 239.818 106.189 112.096 110.4 -1124.33 GPRESSAVG: 1760200 917.566 7.5419 129.498 29.3999 225.596 116.264 114.466 93.0557 -1112.64 ENERGY: 1760200 6394.5554 12425.0848 5037.3380 272.0133 -113560.2676 1328.7636 1.5285 0.0000 35120.2265 -52980.7575 307.7016 -88100.9840 -52790.6412 309.7017 -12013.9569 -59.0808 456494.9987 9.3582 10.1730 LDB: ============= START OF LOAD BALANCING ============== 41009.1 LDB: ============== END OF LOAD BALANCING =============== 41009.1 SMD 1760300 -23.1231 -4.43697 -12.0138 0 0 -14.6766 PRESSURE: 1760300 -11294.9 89.985 271.412 89.985 -11335.1 407.96 255 416.061 -13546.9 GPRESSURE: 1760300 952.596 23.8974 133.541 197.569 865.728 292.047 109.339 369.858 -1052.17 PRESSAVG: 1760300 839.352 12.4552 122.901 12.4552 296.369 95.2965 108.073 106.423 -1141.66 GPRESSAVG: 1760300 838.449 13.3447 121.328 4.59643 296.294 88.3134 105.532 122.369 -1139.97 ENERGY: 1760300 6458.1959 12094.5828 5066.9800 246.8779 -113685.9979 1576.4149 1.4810 0.0000 35298.0405 -52943.4249 309.2595 -88241.4655 -52753.7339 309.6994 -12058.9980 255.3859 455498.0704 -1.9813 -1.7416 LDB: ============= START OF LOAD BALANCING ============== 41011.4 LDB: TIME 41011.4 LOAD: AVG 1.54107 MAX 1.58945 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25852 LDB: TIME 41011.4 LOAD: AVG 1.54107 MAX 1.58945 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25852 LDB: ============== END OF LOAD BALANCING =============== 41011.4 SMD 1760400 -23.0877 -4.18173 -12.3533 0 -0 8.84682 PRESSURE: 1760400 -11384 7.7331 22.4645 7.7331 -11544.6 65.5991 -3.70103 62.1506 -13319.3 GPRESSURE: 1760400 1007.88 25.3949 109.804 -71.2287 544.993 263.797 28.3571 135.56 -968.383 PRESSAVG: 1760400 815.554 28.1381 185.881 28.1381 350.427 91.5897 164.402 91.3284 -1210.56 GPRESSAVG: 1760400 823.335 28.4613 181.078 28.8876 356.558 90.5419 166.037 98.3388 -1214.34 ENERGY: 1760400 6413.3518 12324.6374 5005.7176 265.4239 -113799.1387 1581.7317 1.7390 0.0000 35269.0796 -52937.4578 309.0057 -88206.5374 -52749.8849 310.1439 -12082.6453 194.8284 455269.2701 -14.8608 -11.4816 SMD 1760500 -23.1022 -3.97044 -12.6448 0 -0 29.0304 PRESSURE: 1760500 -12047.8 -158.66 462.057 -158.66 -11809.4 -136.842 448.134 -146.02 -13359.1 GPRESSURE: 1760500 496.163 -151.723 397.766 -21.4118 289.343 38.2134 158.115 -226.678 -875.825 PRESSAVG: 1760500 815.265 39.1475 173.846 39.1475 395.267 52.8485 156.035 49.3749 -1090.24 GPRESSAVG: 1760500 816.485 39.7717 174.423 38.3657 391.981 50.7531 149.091 40.2494 -1086.85 ENERGY: 1760500 6457.2292 12090.0189 5034.8616 256.1559 -113384.9516 1464.8958 0.7243 0.0000 35158.0116 -52923.0542 308.0326 -88081.0658 -52744.3798 309.6020 -12405.4447 -30.1066 456650.2524 40.0986 40.5400 SMD 1760600 -23.4789 -3.75037 -12.5281 0 -0 20.8477 PRESSURE: 1760600 -11842.1 -72.1979 182.814 -72.1979 -11666.4 -227.434 158.846 -240.858 -12848.9 GPRESSURE: 1760600 690.299 4.00494 76.7949 12.0993 459.715 -60.2174 171.138 -35.1886 -503.946 PRESSAVG: 1760600 610.043 -27.2488 175.354 -27.2488 384.523 4.09122 159.906 -6.25917 -999.59 GPRESSAVG: 1760600 608.208 -31.5151 181.091 -25.2374 384.506 5.35777 155.73 -0.663839 -1000.28 ENERGY: 1760600 6433.9091 12275.5260 5067.6325 271.9633 -113547.1359 1395.0629 2.6599 0.0000 35178.5209 -52921.8613 308.2123 -88100.3822 -52737.5134 310.0940 -12119.1295 215.3559 456987.4797 -1.6746 -2.5206 SMD 1760700 -23.5679 -3.98911 -12.0345 0 0 -13.5167 PRESSURE: 1760700 -11688.9 -91.8608 -104.664 -91.8608 -11645.5 174.054 -128.157 164.617 -12955.8 GPRESSURE: 1760700 614.927 13.0333 -162.268 -92.4212 415.573 212.118 -162.656 195.377 -750.735 PRESSAVG: 1760700 673.996 -17.91 245.813 -17.91 339.805 136.733 222.273 123.479 -983.615 GPRESSAVG: 1760700 663.623 -7.13657 230.831 -31.016 347.584 144.916 244.567 111.085 -988.376 ENERGY: 1760700 6418.9168 12293.8462 5007.1950 251.6801 -113134.5017 1104.5164 2.1192 0.0000 35065.1360 -52991.0921 307.2189 -88056.2281 -52803.9493 309.6792 -12096.7260 93.2551 456015.2393 10.0619 7.6103 SMD 1760800 -23.3239 -3.98719 -12.132 0 0 -6.80783 PRESSURE: 1760800 -12015.3 2.41906 179.292 2.41906 -11810.7 107.423 159.53 97.4263 -13460 GPRESSURE: 1760800 245.626 41.1844 145.276 -0.741176 164.3 -86.4573 203.193 131.106 -1411.61 PRESSAVG: 1760800 743.025 65.2692 95.8808 65.2692 295.184 73.5094 73.4756 63.6967 -1091.27 GPRESSAVG: 1760800 749.304 52.264 107.992 76.1988 288.09 68.6266 71.5768 70.0927 -1095.56 ENERGY: 1760800 6440.5678 12382.9815 5024.6647 242.8405 -113333.2728 1231.5398 1.6659 0.0000 35042.7453 -52966.2674 307.0227 -88009.0127 -52783.7935 309.2934 -12428.6763 -333.8961 457364.2722 -17.6872 -19.3886 SMD 1760900 -23.502 -4.08053 -12.3775 0 -0 10.1814 PRESSURE: 1760900 -11264.5 107.412 556.6 107.412 -11700.5 202.385 536.299 195.616 -13819.7 GPRESSURE: 1760900 878.432 74.7241 400.482 124.473 512.937 -15.3184 554.347 142.898 -1551.82 PRESSAVG: 1760900 808.157 33.6401 277.361 33.6401 370.493 170.6 258.654 163.849 -1127.83 GPRESSAVG: 1760900 807.265 39.7116 271.423 35.5172 368.332 171.359 249.305 160.394 -1126.31 ENERGY: 1760900 6411.9246 12297.3835 5028.5503 246.5927 -113679.6005 1405.7741 0.9129 0.0000 35322.5048 -52965.9576 309.4738 -88288.4624 -52776.5036 309.6742 -12261.5975 -53.4851 456466.6266 16.9415 16.4294 SMD 1761000 -23.3613 -4.32461 -12.9138 0 -0 47.3683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1761000 WRITING COORDINATES TO RESTART FILE AT STEP 1761000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1761000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1761000 -11090.6 353.457 184.233 353.457 -11999.6 -7.76448 174.521 -5.94911 -12536.4 GPRESSURE: 1761000 1087.59 175.872 185.445 334.117 404.874 118.86 139.986 94.1251 -682.69 PRESSAVG: 1761000 817.615 11.8138 148.575 11.8138 301.838 75.2977 132.186 73.4153 -1085.27 GPRESSAVG: 1761000 824.061 12.5326 151.637 16.0896 305.437 82.173 128.358 79.4548 -1089.83 TIMING: 1761000 CPU: 40983.3, 0.0233544/step Wall: 40983.3, 0.0233544/step, 27.4998 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1761000 6425.0106 12230.5574 5066.0691 258.0984 -113299.3116 1210.7704 0.6288 0.0000 35183.1997 -52924.9773 308.2533 -88108.1769 -52741.4545 308.8070 -11875.5254 269.9258 456263.1839 11.3955 13.2238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1761000 SMD 1761100 -23.1158 -4.81466 -12.7602 0 -0 36.6286 PRESSURE: 1761100 -10757.7 393.61 -115.696 393.61 -11861.6 -13.4947 -123.105 -10.6473 -13414.7 GPRESSURE: 1761100 1184.89 22.3561 19.7426 255.592 365.485 -28.6019 -54.8213 250.224 -1098.36 PRESSAVG: 1761100 868.922 153.814 65.5168 153.814 181.19 75.2647 55.58 76.1494 -1157.24 GPRESSAVG: 1761100 860.59 153.366 65.7403 131.916 185.954 69.2402 58.3935 74.9458 -1152.21 ENERGY: 1761100 6473.7249 12165.7452 5110.7625 267.7992 -113442.2367 1329.7056 0.4232 0.0000 35157.3891 -52936.6871 308.0272 -88094.0762 -52751.9096 309.6240 -12011.3429 150.6742 455408.0525 -35.7104 -35.2207 SMD 1761200 -23.8327 -4.5665 -12.2559 0 -0 1.52147 PRESSURE: 1761200 -10990.4 137.717 292.585 137.717 -12021.2 143.098 290.748 147.804 -13234.6 GPRESSURE: 1761200 1120.75 153.029 301.19 133.797 355.202 48.7575 229.829 115.356 -1043.63 PRESSAVG: 1761200 906.342 115.453 49.0308 115.453 349.35 89.4417 43.4116 91.2031 -1238.92 GPRESSAVG: 1761200 909.467 108.563 55.8214 130.821 355.271 97.6282 52.3156 86.4488 -1237.96 ENERGY: 1761200 6357.2997 12271.9023 5052.7725 243.1300 -113258.2198 1158.3667 0.1381 0.0000 35137.3489 -53037.2616 307.8516 -88174.6105 -52849.1275 308.7764 -12082.0913 144.1074 455405.2417 5.5892 8.9259 SMD 1761300 -23.6636 -4.36294 -12.2368 0 -0 0.126966 PRESSURE: 1761300 -11118.5 8.76313 451.749 8.76313 -11745.8 251.306 451.65 238.354 -13515.4 GPRESSURE: 1761300 958.493 72.4769 400.538 100.664 443.488 256.429 457.982 118.515 -1084.54 PRESSAVG: 1761300 836.985 146.464 184.793 146.464 297.322 163.787 189.234 158.829 -1154.65 GPRESSAVG: 1761300 840.188 147.108 173.437 145.993 287.403 166.533 187.586 154.846 -1156.14 ENERGY: 1761300 6382.1223 12263.9623 5035.8221 244.6057 -113859.1169 1570.4020 0.7408 0.0000 35419.1098 -52942.3517 310.3202 -88361.4616 -52756.3677 309.0963 -12126.5704 105.8132 455067.9490 -6.7813 -9.5161 SMD 1761400 -23.5169 -4.28764 -12.3408 0 -0 7.2818 PRESSURE: 1761400 -11201.5 -83.5946 290.069 -83.5946 -11763.2 316.893 279.937 316.762 -13101.3 GPRESSURE: 1761400 1067.02 163.978 298.186 107.502 302.756 200.624 252.75 189.075 -1140.38 PRESSAVG: 1761400 853.5 149.836 124.617 149.836 142.313 64.4945 119.82 59.1153 -1113.42 GPRESSAVG: 1761400 858.529 144.545 123.97 147.011 137.067 50.5712 110.049 71.8513 -1108.83 ENERGY: 1761400 6433.9660 12122.9635 5056.3080 256.2261 -113408.4504 1268.9898 0.3821 0.0000 35344.6702 -52924.9447 309.6680 -88269.6149 -52740.9279 310.5570 -12021.9889 76.4660 457246.3944 -39.2023 -37.7449 SMD 1761500 -23.4679 -4.2368 -12.7182 0 -0 33.4344 PRESSURE: 1761500 -11841.7 -118.912 -145.845 -118.912 -12176.1 -98.5728 -162.061 -87.6352 -13323.6 GPRESSURE: 1761500 669.38 -74.3126 -116.599 31.7734 317.562 -34.5547 3.30335 -41.2913 -1092.99 PRESSAVG: 1761500 870.266 69.4686 82.0547 69.4686 321.419 101.468 65.1698 103.971 -1152.94 GPRESSAVG: 1761500 863.997 69.5149 82.9227 80.8649 333.013 102.476 78.7558 100.972 -1151.82 ENERGY: 1761500 6358.2514 12272.0105 5021.2512 249.4129 -113570.9593 1350.4284 0.7862 0.0000 35454.8232 -52863.9954 310.6331 -88318.8186 -52671.0755 310.5281 -12447.1446 -35.3483 455941.9728 12.9153 15.0642 SMD 1761600 -23.4215 -4.77293 -12.5953 0 -0 24.8264 PRESSURE: 1761600 -11738 130.018 167.71 130.018 -12814 -376.197 160.345 -370.665 -13575.8 GPRESSURE: 1761600 440.195 -0.573497 193.579 -26.6736 -275.508 -258.261 219.894 -128.758 -1282.53 PRESSAVG: 1761600 832.217 -45.5331 60.8599 -45.5331 225.266 48.4193 46.0514 56.8345 -1067.64 GPRESSAVG: 1761600 828.809 -38.573 65.5062 -61.1344 218.277 61.6496 37.1566 53.6192 -1070.22 ENERGY: 1761600 6392.1218 12376.7187 5010.7504 278.4803 -113025.4027 925.6079 0.4569 0.0000 35153.5419 -52887.7248 307.9935 -88041.2667 -52698.3870 310.4008 -12709.2859 -372.6141 456501.9224 -3.3869 -7.7109 SMD 1761700 -23.4688 -4.61639 -12.1868 0 0 -3.62451 PRESSURE: 1761700 -11673.7 150.199 -323.463 150.199 -12448.9 88.0968 -322.779 90.9589 -13440.3 GPRESSURE: 1761700 553.598 132.794 -88.1793 33.3489 70.8475 -11.1269 -211.696 89.1987 -1088.45 PRESSAVG: 1761700 805.701 54.2756 -8.80032 54.2756 242.859 -34.0809 -11.5609 -28.28 -1134.19 GPRESSAVG: 1761700 804.168 56.9425 -12.4972 57.9211 242.584 -38.809 -10.8754 -24.4632 -1131.23 ENERGY: 1761700 6408.2418 12270.8459 4991.3339 254.5441 -113339.3018 1150.3492 0.6929 0.0000 35546.2425 -52717.0515 311.4341 -88263.2940 -52527.4093 310.2930 -12520.9568 -154.6664 456297.0533 -28.5438 -28.1593 SMD 1761800 -23.3555 -4.42411 -11.8602 0 0 -26.389 PRESSURE: 1761800 -10896.3 131.958 -158.672 131.958 -12055.4 -74.4234 -153.174 -76.8079 -13184.6 GPRESSURE: 1761800 1132.96 31.8736 -8.15557 27.4835 704.558 219.156 -154.273 72.6714 -799.994 PRESSAVG: 1761800 798.015 -8.16077 82.4988 -8.16077 291.887 16.4313 85.2437 12.8227 -1108.74 GPRESSAVG: 1761800 792.464 -20.795 79.3736 -6.84641 294.854 14.7817 87.297 14.675 -1111.65 ENERGY: 1761800 6392.5340 12312.2588 5030.7867 258.3283 -113345.6942 1167.0173 0.5394 0.0000 35350.8652 -52833.3646 309.7223 -88184.2298 -52645.2816 310.7863 -12045.4190 345.8424 454715.3047 -6.2805 -8.1107 SMD 1761900 -23.4702 -3.87147 -12.2099 0 0 -2.16151 PRESSURE: 1761900 -11201.5 9.0507 111.869 9.0507 -11828.3 -389.821 110.232 -391.16 -12997.3 GPRESSURE: 1761900 895.476 -34.7838 255.841 106.327 591.569 -162.963 72.0526 -157.764 -924.388 PRESSAVG: 1761900 848.123 31.4323 23.727 31.4323 289.292 -8.69934 25.5199 -10.9311 -1203.74 GPRESSAVG: 1761900 847.599 46.5174 29.1532 38.4991 286.336 -14.9188 24.8292 -20.8984 -1214.03 ENERGY: 1761900 6498.1837 12303.0398 4996.6265 242.3932 -113161.0848 1178.4892 1.1140 0.0000 35151.5834 -52789.6551 307.9763 -87941.2385 -52603.1965 310.5713 -12009.0442 187.5523 454619.1212 -22.1071 -26.6995 SMD 1762000 -23.3131 -4.0957 -12.5254 0 -0 19.6877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1762000 -11325.2 -311.887 200.905 -311.887 -12329.2 -740.957 193.205 -740.473 -13318.5 GPRESSURE: 1762000 617.561 -250.931 56.8793 -111.089 -304.731 -358.098 158.184 -358.226 -1436.22 PRESSAVG: 1762000 869.531 166.838 99.4573 166.838 268.187 -102.772 94.3381 -103.059 -1059.35 GPRESSAVG: 1762000 868.552 157.854 93.4564 163.115 270.181 -109.341 93.5984 -88.0782 -1052.46 TIMING: 1762000 CPU: 41006.6, 0.0233499/step Wall: 41006.6, 0.0233499/step, 27.488 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1762000 6478.7055 12150.1798 4981.2018 233.1872 -113205.7741 1149.4210 0.7875 0.0000 35333.2228 -52879.0685 309.5677 -88212.2913 -52688.9530 310.2765 -12324.3286 -374.4617 455613.1730 26.1229 28.7582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1762000 WRITING COORDINATES TO DCD FILE AT STEP 1762000 WRITING COORDINATES TO RESTART FILE AT STEP 1762000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1762000 FINISHED WRITING RESTART VELOCITIES SMD 1762100 -23.2782 -4.94518 -12.8577 0 -0 42.7057 PRESSURE: 1762100 -10960.2 -267.14 74.2786 -267.14 -11925.4 -365.681 74.9573 -373.943 -12598.5 GPRESSURE: 1762100 891.962 -193.432 162.487 -139.661 85.1721 -122.564 125.892 -165.325 -846.964 PRESSAVG: 1762100 852.004 -85.7101 206.988 -85.7101 164.055 -26.6939 201.187 -31.5328 -1073.7 GPRESSAVG: 1762100 860.613 -81.3991 209.83 -83.38 155.742 2.0951 206.305 -46.737 -1077.21 ENERGY: 1762100 6542.2880 12383.9814 5035.5923 255.3022 -113358.0649 1085.5964 1.2206 0.0000 35134.4809 -52919.6031 307.8265 -88054.0840 -52737.8243 310.4413 -11828.0435 43.3903 456914.3506 -19.2144 -20.2850 SMD 1762200 -23.4613 -4.87825 -12.4603 0 -0 15.0266 PRESSURE: 1762200 -11376.3 -11.6184 278.184 -11.6184 -12068.2 -133.64 274.255 -133.591 -13035.6 GPRESSURE: 1762200 582.878 24.1098 200.577 -4.49752 30.8427 -92.3563 300.323 -148.441 -1344.04 PRESSAVG: 1762200 794.954 -40.4274 127.217 -40.4274 213.636 -51.1339 125.27 -56.199 -985.009 GPRESSAVG: 1762200 804.459 -30.2856 135.663 -45.4207 219.778 -83.8594 104.245 -41.7857 -983.014 ENERGY: 1762200 6484.0373 12226.4620 5006.2338 265.9993 -113364.9818 1017.1587 1.8211 0.0000 35511.4033 -52851.8663 311.1288 -88363.2696 -52664.5142 310.2729 -12160.0270 -243.4404 456993.8304 7.8604 13.7411 SMD 1762300 -23.2884 -4.29094 -12.1107 0 0 -9.33214 PRESSURE: 1762300 -12045.6 38.5497 90.4497 38.5497 -12111.6 -93.1341 84.8824 -84.9407 -12758.9 GPRESSURE: 1762300 293.546 -232.378 -10.1861 -26.3735 59.8718 -55.6874 -80.9038 -109.924 -879.558 PRESSAVG: 1762300 779.756 -32.6343 114.139 -32.6343 281.052 1.26106 111.665 1.59478 -1042.34 GPRESSAVG: 1762300 784.416 -33.397 106.179 -48.4141 281.556 15.9988 125.384 -5.5426 -1035.22 ENERGY: 1762300 6505.2312 12304.2611 5033.9092 249.6971 -113498.0006 1282.2822 1.7065 0.0000 35321.6073 -52799.3060 309.4660 -88120.9133 -52615.8686 310.1986 -12305.3817 -175.3799 455852.2767 6.1553 10.2498 SMD 1762400 -23.0833 -4.29206 -12.2769 0 -0 2.14368 PRESSURE: 1762400 -11243.3 -142.849 13.9553 -142.849 -11956.5 202.237 9.16838 211.178 -13342.3 GPRESSURE: 1762400 846.127 -170.627 105.45 -178.19 320.232 220.351 56.1107 147.83 -1050.52 PRESSAVG: 1762400 805.296 15.0526 22.2182 15.0526 289.615 2.97172 16.772 10.8218 -1116.93 GPRESSAVG: 1762400 791.527 2.52163 26.1706 31.5416 293.779 1.7862 12.756 3.54047 -1110.01 ENERGY: 1762400 6470.6096 12374.7383 5014.1785 265.7948 -113774.3571 1501.7718 1.8952 0.0000 35330.1881 -52815.1810 309.5411 -88145.3691 -52625.2767 310.2574 -12180.6788 38.6143 455812.7395 -7.3381 -8.2333 SMD 1762500 -22.8469 -4.34828 -12.519 0 -0 18.8986 PRESSURE: 1762500 -11842.6 -207.079 -170.94 -207.079 -11534.9 61.2754 -177.651 60.1017 -13228.8 GPRESSURE: 1762500 497.853 -90.2793 207.304 -103.156 529.142 -95.7688 -12.0877 10.0047 -1051.77 PRESSAVG: 1762500 786.785 55.5672 74.5396 55.5672 312.256 -19.2014 67.4498 -17.2562 -1143.18 GPRESSAVG: 1762500 789.401 74.9943 69.8211 60.5215 310.636 -21.1494 72.8136 -17.6363 -1153.96 ENERGY: 1762500 6450.6514 12224.4631 4999.8373 252.0254 -113291.1486 1185.2802 0.8453 0.0000 35362.8287 -52815.2171 309.8271 -88178.0458 -52619.3873 309.5784 -12202.1326 -8.2595 456985.9408 -14.7138 -17.9758 SMD 1762600 -22.8436 -4.20162 -12.5 0 -0 17.5096 PRESSURE: 1762600 -10859.5 248.66 2.92195 248.66 -11750.1 -115.287 -10.0763 -120.164 -13183.6 GPRESSURE: 1762600 1290.72 189.093 285.107 -6.87564 404.956 156.708 6.67114 107.938 -855.972 PRESSAVG: 1762600 798.519 87.4502 26.6692 87.4502 294.597 -5.69603 15.6505 -9.13728 -1008.21 GPRESSAVG: 1762600 806.718 77.4307 33.5799 75.1698 285.219 -4.04469 3.00036 -1.11425 -1012.13 ENERGY: 1762600 6480.0267 12297.7585 5018.5590 253.8722 -113384.2174 1129.1786 1.2736 0.0000 35447.6999 -52755.8489 310.5707 -88203.5488 -52568.4153 310.2754 -11931.0557 279.9010 456363.5894 28.3033 26.6018 SMD 1762700 -23.5108 -4.26896 -12.3593 0 -0 7.66615 PRESSURE: 1762700 -11369.4 -156.694 252.865 -156.694 -12361.8 1.11105 237.444 2.37273 -13646.4 GPRESSURE: 1762700 567.658 -59.5682 350.468 -8.06647 -326.287 -26.4057 252.308 -117.175 -1573.05 PRESSAVG: 1762700 818.51 117.73 38.3331 117.73 241.946 -120.907 23.1744 -123.331 -1040.31 GPRESSAVG: 1762700 802.222 113.471 35.3456 119.589 250.871 -118.312 24.5738 -130.887 -1041.53 ENERGY: 1762700 6555.1629 12319.4606 5071.5340 259.0742 -113258.3975 1157.6772 0.6734 0.0000 35223.8090 -52671.0063 308.6091 -87894.8153 -52488.2164 310.8400 -12459.2112 -443.8929 456119.6156 6.7150 3.8545 SMD 1762800 -23.9518 -4.24897 -12.334 0 -0 5.83426 PRESSURE: 1762800 -10888.5 138.455 64.3221 138.455 -11794.3 -310.865 52.6699 -304.327 -13351.6 GPRESSURE: 1762800 1082.4 9.01255 364.145 153.361 166.477 -183.042 378.679 -104.784 -1131.65 PRESSAVG: 1762800 767.774 73.3617 17.5216 73.3617 350.81 -11.6534 -0.642054 -5.51533 -1124.11 GPRESSAVG: 1762800 778.292 75.6523 12.3899 74.7181 356.587 -8.5351 -3.18659 -3.76414 -1127.49 ENERGY: 1762800 6529.5097 12277.9420 5085.0298 237.2281 -113266.0265 1171.2969 0.5310 0.0000 35324.5222 -52639.9667 309.4915 -87964.4889 -52446.9406 310.2439 -12011.4851 39.0751 456998.9128 -1.8412 2.4621 SMD 1762900 -23.9157 -4.11395 -12.4454 0 -0 13.5095 PRESSURE: 1762900 -11298.2 107.653 177.002 107.653 -12406 -181.307 172.255 -180.497 -13829.2 GPRESSURE: 1762900 671.425 -7.61829 302.11 104.516 -184.184 -115.49 80.6043 -131.021 -1789.97 PRESSAVG: 1762900 719.822 46.5213 71.9714 46.5213 391.668 -53.3586 65.9596 -50.5903 -1055.69 GPRESSAVG: 1762900 715.112 40.1052 69.9701 40.825 390.901 -69.4453 70.857 -34.2322 -1046.03 ENERGY: 1762900 6472.8469 12257.3024 5067.3684 270.7766 -113179.4641 1145.3476 0.6721 0.0000 35314.7832 -52650.3669 309.4062 -87965.1501 -52461.7388 310.6696 -12511.1272 -434.2435 456399.5746 18.6011 19.9936 SMD 1763000 -23.4922 -3.75877 -12.325 0 -0 5.07235 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1763000 -11309.3 171.748 322.185 171.748 -11644.7 16.7331 332.432 12.2654 -13621.5 GPRESSURE: 1763000 779.687 57.616 305.822 244.931 566.11 26.4307 240.908 -18.7074 -1607.94 PRESSAVG: 1763000 802.726 96.773 205.001 96.773 308.219 -100.307 204.395 -102.353 -1168.74 GPRESSAVG: 1763000 808.548 98.5803 202.231 112.344 298.054 -90.5435 210.45 -116.494 -1175.09 TIMING: 1763000 CPU: 41030, 0.0233567/step Wall: 41030, 0.0233567/step, 27.4895 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1763000 6525.3625 12379.6766 5059.6526 240.5091 -113257.1734 1096.8603 0.5662 0.0000 35368.0363 -52586.5099 309.8727 -87954.5462 -52402.5783 310.9310 -12191.8536 -87.3803 455945.4055 -19.2638 -22.8300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1763000 WRITING COORDINATES TO DCD FILE AT STEP 1763000 WRITING COORDINATES TO RESTART FILE AT STEP 1763000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1763000 FINISHED WRITING RESTART VELOCITIES SMD 1763100 -23.1128 -3.61146 -12.1047 0 0 -10.3049 PRESSURE: 1763100 -10745.3 77.9936 -23.1496 77.9936 -11982.8 76.6848 -19.2517 79.3342 -13295.1 GPRESSURE: 1763100 1024.28 -130.955 113.554 -177.47 308.337 -3.67623 41.9734 63.2366 -1229.6 PRESSAVG: 1763100 736.692 166.476 77.5197 166.476 391.384 102.995 81.9674 99.9069 -1103.29 GPRESSAVG: 1763100 737.033 169.186 75.6957 155.28 399.093 97.4404 85.2154 110.728 -1101.35 ENERGY: 1763100 6475.8453 12263.6307 5079.2893 242.8943 -113496.6931 1280.2917 0.7240 0.0000 35519.9848 -52634.0331 311.2040 -88154.0179 -52441.4602 311.0254 -12007.7241 34.3381 455919.2576 8.2617 11.5906 SMD 1763200 -23.2058 -3.74597 -12.219 0 0 -2.42924 PRESSURE: 1763200 -11356.2 327.629 110.228 327.629 -12030.1 -290.27 110.888 -294.641 -13395.7 GPRESSURE: 1763200 654.761 52.8011 80.967 219.834 164.611 -108.619 221.231 -279.526 -1257.56 PRESSAVG: 1763200 818.003 110.981 163.636 110.981 231.633 3.62376 168.887 1.8553 -1091.65 GPRESSAVG: 1763200 814.78 110.572 174.112 109.473 236.708 14.1705 162.798 2.56242 -1083.91 ENERGY: 1763200 6493.8468 12318.9355 5039.2203 242.5839 -113732.0634 1395.9564 0.4666 0.0000 35567.9894 -52673.0646 311.6246 -88241.0539 -52489.5944 311.2415 -12260.6743 -146.0639 456963.0357 -14.0038 -10.8061 SMD 1763300 -23.3118 -3.79479 -11.9613 0 0 -20.4084 PRESSURE: 1763300 -11301.4 235.596 240.679 235.596 -11937 -419.959 249.968 -413.445 -13158.4 GPRESSURE: 1763300 1048.44 262.833 236.629 279.508 510.339 -223.199 123.297 -206.579 -970.827 PRESSAVG: 1763300 771.521 103.052 202.359 103.052 374.628 -79.5901 207.794 -77.6483 -1165.65 GPRESSAVG: 1763300 780.308 110.057 196.789 96.0374 366.592 -75.7734 212.62 -89.3657 -1169.12 ENERGY: 1763300 6472.6671 12301.6542 5059.5013 258.5428 -113561.9867 1267.3643 0.6806 0.0000 35424.9772 -52776.5990 310.3716 -88201.5763 -52591.5483 311.1906 -12132.2569 195.9852 456468.0243 -6.4987 -7.4052 SMD 1763400 -23.237 -4.2446 -12.1024 0 0 -10.6692 PRESSURE: 1763400 -11704.6 52.3943 389.894 52.3943 -12451.5 -354.363 386.766 -350.775 -13708.2 GPRESSURE: 1763400 686.778 121.286 173.059 27.9678 4.31242 -135.676 269.245 -103.403 -1430.37 PRESSAVG: 1763400 808.504 68.4576 124.006 68.4576 309.374 -25.9596 127.71 -20.5233 -1119.46 GPRESSAVG: 1763400 802.772 64.5882 125.371 76.7635 306.422 -33.9589 120.328 -19.5442 -1115.23 ENERGY: 1763400 6497.9995 12259.4781 5106.1393 229.2373 -113415.6311 1252.1423 0.4969 0.0000 35273.4134 -52796.7244 309.0437 -88070.1378 -52610.8258 309.4059 -12621.4420 -246.4257 456250.0934 -0.5289 -2.0133 SMD 1763500 -23.2457 -4.64099 -12.2956 0 -0 2.68023 PRESSURE: 1763500 -11369.2 -129.155 318.568 -129.155 -11915.9 -484.413 307.155 -484.981 -13525.7 GPRESSURE: 1763500 974.68 43.1395 289.17 20.7486 377.66 -202.729 320.833 -339.641 -1250.27 PRESSAVG: 1763500 773.005 89.3064 229.675 89.3064 393.197 -56.3775 223.448 -51.6574 -1240.84 GPRESSAVG: 1763500 759.117 89.6954 234.55 86.1091 397.831 -64.7432 218.954 -44.3522 -1240.04 ENERGY: 1763500 6482.9510 12275.6334 5024.4108 254.3799 -113461.9381 1408.3772 0.3715 0.0000 35205.1710 -52810.6434 308.4458 -88015.8143 -52621.9580 310.3615 -12270.2498 34.0238 456647.6699 -24.8804 -27.6969 SMD 1763600 -23.5107 -4.43793 -12.5683 0 -0 21.562 PRESSURE: 1763600 -11768.4 122.764 -1.2743 122.764 -11537 -110.266 -15.5003 -105.402 -13386.2 GPRESSURE: 1763600 647.69 132.045 66.5114 146.001 668.46 -49.7737 177.017 -127.444 -1219.15 PRESSAVG: 1763600 824.45 104.891 153.093 104.891 437.86 -101.121 143.738 -96.0614 -1220.16 GPRESSAVG: 1763600 830.353 99.16 155.593 112.299 438.554 -103.568 160.191 -102.075 -1225.92 ENERGY: 1763600 6448.1483 12256.3218 4981.6443 272.2419 -113570.1047 1310.8461 0.5214 0.0000 35423.2975 -52877.0833 310.3569 -88300.3808 -52693.7728 310.3476 -12230.5406 32.3326 455743.1301 14.0493 14.3281 SMD 1763700 -23.7698 -4.29743 -12.2825 0 -0 1.63434 PRESSURE: 1763700 -11127.3 220.277 139.501 220.277 -11862.9 48.0919 131.954 59.1397 -13116.5 GPRESSURE: 1763700 974.39 109.869 248.216 250.22 280.305 -62.0919 295.739 -82.1572 -968.123 PRESSAVG: 1763700 831.449 135.356 186.621 135.356 412.452 48.4993 174.607 57.4712 -1202.81 GPRESSAVG: 1763700 832.019 134.311 172.79 132.401 409.148 51.3065 173.077 59.8756 -1194.37 ENERGY: 1763700 6447.3889 12227.4382 5063.6533 241.0265 -113349.0085 1278.7306 0.5389 0.0000 35201.7060 -52888.5262 308.4155 -88090.2322 -52708.7704 309.5970 -12035.5681 95.5239 455931.2580 13.6985 15.5972 SMD 1763800 -23.4824 -3.96554 -12.4231 0 -0 11.3326 PRESSURE: 1763800 -11099.4 200.112 222.373 200.112 -12594 -302.285 215.914 -299.431 -12889.7 GPRESSURE: 1763800 922.08 196.251 236.015 206.268 -110.326 -105.75 191.135 -261.739 -1007.25 PRESSAVG: 1763800 837.586 97.6586 66.3146 97.6586 226.158 -119.461 59.2525 -110.461 -1166.59 GPRESSAVG: 1763800 834.631 107.249 78.8274 92.3179 230.314 -110.586 54.719 -110.415 -1168.9 ENERGY: 1763800 6384.9703 12234.8089 5029.7225 248.4743 -113403.5244 1245.7504 0.8797 0.0000 35377.4531 -52881.4651 309.9552 -88258.9182 -52687.6001 309.4967 -12194.3685 -65.1654 456130.7707 -34.2809 -34.6527 SMD 1763900 -23.2121 -4.23192 -12.6855 0 -0 29.4955 PRESSURE: 1763900 -11624.7 53.0352 -57.6162 53.0352 -12118.1 -406.876 -76.313 -416.253 -13154.7 GPRESSURE: 1763900 957.059 113.721 35.3261 100.707 437.381 -144.283 -44.1817 -319.58 -985.76 PRESSAVG: 1763900 858.221 119.546 80.3239 119.546 240.031 -19.1768 67.7279 -20.6204 -1080.86 GPRESSAVG: 1763900 867.871 110.614 75.3132 125.28 238.789 -29.7529 67.328 -19.1598 -1086.47 ENERGY: 1763900 6440.6192 12374.5860 5109.2379 243.8520 -113551.8814 1387.4341 1.2887 0.0000 35140.3438 -52854.5199 307.8778 -87994.8637 -52672.2482 309.8240 -12299.1528 136.2270 456215.3759 5.7958 6.7311 SMD 1764000 -23.9722 -4.75192 -13.1235 0 -0 59.8595 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1764000 -11578.6 52.6901 -259.146 52.6901 -12386.5 184.06 -270.862 174.562 -13162.9 GPRESSURE: 1764000 731.818 164.546 -37.3549 266.396 125.391 264.22 -137.38 177.055 -1031.59 PRESSAVG: 1764000 823.66 13.414 161.679 13.414 292.632 -5.54549 142.692 -16.0717 -1141.32 GPRESSAVG: 1764000 815.943 13.1596 166.357 15.7286 293.717 8.77333 148.731 -15.478 -1137.71 TIMING: 1764000 CPU: 41053.4, 0.0233644/step Wall: 41053.4, 0.0233644/step, 27.4921 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1764000 6448.8660 12259.5183 5014.5868 236.7435 -113128.3609 1128.7049 1.7827 0.0000 35191.9658 -52846.1929 308.3301 -88038.1586 -52657.6068 308.8327 -12375.9987 -58.1271 457008.4734 -8.3438 -9.3505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1764000 WRITING COORDINATES TO DCD FILE AT STEP 1764000 WRITING COORDINATES TO RESTART FILE AT STEP 1764000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1764000 FINISHED WRITING RESTART VELOCITIES SMD 1764100 -24.321 -4.9646 -12.9753 0 -0 49.4884 PRESSURE: 1764100 -11476.9 109.002 163.59 109.002 -11773.6 -516.064 157.316 -522.032 -12309.7 GPRESSURE: 1764100 1004.13 204.486 227.244 11.2758 463.866 -257.181 215.139 -241.566 -365.68 PRESSAVG: 1764100 712.097 147.63 164.799 147.63 243.958 -68.6769 154.253 -77.2595 -992.302 GPRESSAVG: 1764100 707.434 155.531 161.686 149.637 240.589 -71.0662 148.643 -72.0324 -995.125 ENERGY: 1764100 6476.6494 12255.9443 5039.3516 247.0512 -113648.2784 1442.8716 0.6842 0.0000 35328.6619 -52857.0642 309.5278 -88185.7260 -52673.2113 310.3335 -11853.4005 367.4401 455314.8311 -12.0825 -15.7006 SMD 1764200 -23.4541 -4.05685 -12.5865 0 -0 22.4097 PRESSURE: 1764200 -11069.3 66.0951 -82.6902 66.0951 -12161.7 127.45 -78.6178 128.691 -13047 GPRESSURE: 1764200 828.552 208.665 32.4202 -62.2877 15.2367 48.3303 57.8691 214.496 -1027.94 PRESSAVG: 1764200 725.747 93.6129 167.891 93.6129 386.407 8.74252 164.842 10.5353 -1107.74 GPRESSAVG: 1764200 736.524 93.8664 173.742 83.4318 391.99 -0.770675 163.002 8.65195 -1106.94 ENERGY: 1764200 6381.0704 12211.1618 5063.3114 238.1547 -113291.2296 1132.7217 0.5202 0.0000 35247.0416 -53017.2478 308.8127 -88264.2894 -52836.4619 309.6255 -12092.6929 -61.3830 456195.1954 1.4706 7.1914 LDB: ============= START OF LOAD BALANCING ============== 41102.5 LDB: ============== END OF LOAD BALANCING =============== 41102.5 SMD 1764300 -22.9296 -4.17819 -13.1075 0 -0 58.5353 PRESSURE: 1764300 -11486.9 284.31 -52.1315 284.31 -12201.4 -23.2929 -48.3384 -23.548 -12789.3 GPRESSURE: 1764300 535.967 372.717 -53.5625 -63.3255 -17.3596 50.6336 102.317 -12.2882 -736.542 PRESSAVG: 1764300 724.375 65.3128 166.964 65.3128 366.712 -21.0086 173.855 -21.0088 -1090.64 GPRESSAVG: 1764300 723.555 60.3616 165.297 67.8031 366.993 -23.5895 178.894 -27.0935 -1086.89 ENERGY: 1764300 6309.4409 12350.4571 5050.9806 257.0545 -113388.1245 1106.8141 0.2038 0.0000 35225.1549 -53088.0187 308.6209 -88313.1736 -52891.8140 308.8819 -12159.1959 -72.6450 455173.3607 0.1485 1.2178 LDB: ============= START OF LOAD BALANCING ============== 41104.8 LDB: TIME 41104.8 LOAD: AVG 1.54441 MAX 1.60156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26069 LDB: TIME 41104.8 LOAD: AVG 1.54441 MAX 1.60156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26069 LDB: ============== END OF LOAD BALANCING =============== 41104.8 SMD 1764400 -23.5374 -4.46585 -13.4958 0 -0 85.4458 PRESSURE: 1764400 -10858.9 303.898 122.601 303.898 -11660.3 -432.465 127.81 -431.493 -13355.7 GPRESSURE: 1764400 1122.58 209.096 227.098 189.128 421.069 -268.766 277.166 -289.85 -854.751 PRESSAVG: 1764400 793.827 92.0463 164.764 92.0463 379.23 -51.1215 165.135 -52.0015 -1120.43 GPRESSAVG: 1764400 787.057 94.0408 165.187 89.5363 381.986 -41.3604 163.891 -51.3707 -1126.67 ENERGY: 1764400 6431.6066 12244.6026 5013.0936 266.7380 -113463.6444 1290.5313 0.1578 0.0000 35212.5676 -53004.3469 308.5106 -88216.9145 -52813.1800 309.1218 -11958.2965 229.6332 455005.2247 17.5422 14.1244 SMD 1764500 -24.1729 -4.24223 -13.0453 0 -0 54.0751 PRESSURE: 1764500 -11607 35.7223 -399.102 35.7223 -11946.2 159.807 -400.135 155.365 -14107 GPRESSURE: 1764500 439.92 -89.5923 -229.887 -137.637 265.911 102.996 -207.091 272.263 -1654.28 PRESSAVG: 1764500 814.394 38.7631 114.576 38.7631 475.314 -9.6073 116.835 -8.63037 -1291.07 GPRESSAVG: 1764500 815.166 36.8335 106.204 35.849 466.155 -16.329 111.644 -8.4294 -1284.05 ENERGY: 1764500 6542.6904 12333.7058 5079.2600 241.3612 -113348.2582 1151.5152 0.8407 0.0000 35098.1896 -52900.6954 307.5085 -87998.8849 -52720.8249 309.1561 -12553.3955 -316.1498 455048.2287 -0.4544 -0.9110 SMD 1764600 -24.2058 -3.53204 -12.9049 0 -0 44.2478 PRESSURE: 1764600 -11426.2 -18.0461 146.796 -18.0461 -12623.5 53.7715 150.042 48.0618 -13929.9 GPRESSURE: 1764600 690.053 -201.363 292.611 30.4052 -200.519 -78.9406 334.232 83.6515 -1823.45 PRESSAVG: 1764600 895.862 59.0037 68.5953 59.0037 402.268 4.0915 67.741 -1.64702 -1322.15 GPRESSAVG: 1764600 899.796 48.9393 72.0098 70.7752 409.53 1.57023 70.9521 -4.71895 -1326.5 ENERGY: 1764600 6460.6303 12191.3488 5088.7532 247.3802 -113283.1445 983.8387 0.6919 0.0000 35257.6491 -53052.8524 308.9056 -88310.5015 -52865.2462 309.0378 -12659.8545 -444.6399 455835.2528 -8.0053 -5.7233 SMD 1764700 -24.1162 -2.99343 -12.9745 0 -0 49.0196 PRESSURE: 1764700 -10961.8 67.3382 201.96 67.3382 -11959.7 -192.38 194.179 -196.469 -13070.3 GPRESSURE: 1764700 998.704 50.0605 237.583 188.213 448.578 -130.928 99.7402 -63.3446 -1044.68 PRESSAVG: 1764700 937.492 53.3697 189.576 53.3697 226.625 -25.0111 188.261 -29.9373 -1193.34 GPRESSAVG: 1764700 937.391 58.2258 192.554 48.5755 225.926 -21.094 189.177 -27.0578 -1197.16 ENERGY: 1764700 6485.2180 12318.0379 5061.8546 264.8102 -113688.0019 1318.1525 1.1649 0.0000 35209.7274 -53029.0363 308.4857 -88238.7637 -52845.1398 309.4499 -11997.2803 134.2008 454077.0263 -9.7422 -11.2800 SMD 1764800 -23.9974 -3.382 -13.5538 0 -0 89.1971 PRESSURE: 1764800 -10757.6 -100.643 109.124 -100.643 -12121 103.474 104.617 100.5 -13611.7 GPRESSURE: 1764800 1003.54 0.0207998 139.517 1.61475 249.174 328.475 97.5532 128.569 -1215.35 PRESSAVG: 1764800 907.548 52.2905 149.257 52.2905 391.543 38.9114 138.923 35.7553 -1256.51 GPRESSAVG: 1764800 899.089 58.3717 150.375 50.2271 386.648 44.0422 128.578 33.1464 -1251.22 ENERGY: 1764800 6556.0346 12253.4425 5062.2278 267.6011 -113378.0512 1033.5718 1.1880 0.0000 35218.4052 -52985.5801 308.5618 -88203.9853 -52799.7898 310.4146 -12163.4147 12.4581 454387.7843 14.1924 11.5071 SMD 1764900 -23.6801 -3.68942 -13.6244 0 -0 94.0345 PRESSURE: 1764900 -11056.2 169.848 -203.255 169.848 -11355.1 -252.626 -211.219 -260.593 -13097.2 GPRESSURE: 1764900 924.658 -15.8399 65.8827 -64.7185 590.569 -205.67 22.9139 -183.009 -1049.42 PRESSAVG: 1764900 852.902 31.9878 138.995 31.9878 288.842 -34.3004 130.401 -40.6431 -1201.34 GPRESSAVG: 1764900 859.888 33.8774 139.837 34.9257 298.283 -40.7861 138.956 -27.1649 -1200.7 ENERGY: 1764900 6341.9671 12359.7394 5122.7114 252.1569 -113028.8841 882.1294 1.2454 0.0000 35197.3947 -52871.5397 308.3777 -88068.9344 -52683.7561 309.7513 -11836.1595 155.2699 455916.2820 -19.8666 -14.1765 SMD 1765000 -23.4779 -3.77543 -13.9772 0 -0 118.473 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1765000 -11627.4 382.185 51.3015 382.185 -11876.4 -498.197 30.0106 -511.61 -13278.9 GPRESSURE: 1765000 571.113 280.972 193.503 115.241 387.058 -396.737 -62.6469 -501.785 -1067.77 PRESSAVG: 1765000 835.029 110.061 269.645 110.061 429.225 1.05019 253.497 -12.0652 -1237.07 GPRESSAVG: 1765000 833.155 117.684 267.183 99.895 431.077 -3.23556 248.995 -28.1795 -1237.37 TIMING: 1765000 CPU: 41076.8, 0.0234006/step Wall: 41076.8, 0.0234006/step, 27.5283 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1765000 6430.5440 12323.6057 5097.1467 268.2029 -113472.4496 1135.5477 2.5904 0.0000 35374.2843 -52840.5278 309.9275 -88214.8121 -52653.4537 309.8242 -12260.8999 -36.5323 455178.0542 9.0599 8.9543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1765000 WRITING COORDINATES TO DCD FILE AT STEP 1765000 WRITING COORDINATES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART VELOCITIES SMD 1765100 -23.6889 -3.75566 -13.9393 0 -0 115.772 PRESSURE: 1765100 -11815.4 17.8826 453.657 17.8826 -12145.9 -273.778 438.802 -286.972 -14089.8 GPRESSURE: 1765100 394.317 -22.5769 300.621 -73.1715 68.0152 -164.643 183.761 -126.567 -1841.82 PRESSAVG: 1765100 742.243 105.384 217.021 105.384 538.105 -100.999 202.306 -112.221 -1277.29 GPRESSAVG: 1765100 743.701 98.2288 218.126 108.381 530.158 -82.6483 195.438 -99.036 -1276.42 ENERGY: 1765100 6490.3175 12315.7591 5075.2965 251.2464 -113012.6467 847.0549 1.9607 0.0000 35293.9659 -52737.0458 309.2238 -88031.0117 -52543.8101 310.6139 -12683.7188 -459.8310 456169.2425 1.0207 -0.8549 SMD 1765200 -23.836 -3.65681 -13.7269 0 -0 100.946 PRESSURE: 1765200 -11710.9 189.826 292.791 189.826 -11717.6 60.2225 286.18 55.6884 -13370.5 GPRESSURE: 1765200 483.449 140.764 50.1691 177.819 451.104 40.8128 157.62 -127.976 -1151.54 PRESSAVG: 1765200 911.529 43.2555 260.907 43.2555 438.846 -11.7801 249.011 -17.8713 -1316.93 GPRESSAVG: 1765200 911.613 44.3302 254.291 47.5418 443.761 -18.9484 272.133 -12.806 -1312.2 ENERGY: 1765200 6398.4252 12211.1363 5098.8410 259.3253 -113519.0131 1114.4370 1.5759 0.0000 35684.5405 -52750.7319 312.6458 -88435.2724 -52565.3358 310.9348 -12266.3440 -72.3290 455426.8161 11.1469 14.3912 SMD 1765300 -23.7158 -4.09507 -13.3265 0 -0 73.0582 PRESSURE: 1765300 -11467.3 364.169 389.913 364.169 -11536 -192.019 383.234 -200.404 -13425.9 GPRESSURE: 1765300 758.86 242.731 293.248 235.193 414.061 -40.8944 131.82 -244.544 -1135.54 PRESSAVG: 1765300 801.774 81.7975 93.1357 81.7975 606.591 -28.7247 81.5216 -35.5675 -1296.51 GPRESSAVG: 1765300 799.28 78.3859 92.0916 87.0411 597.008 -31.1076 70.7872 -49.4344 -1298.92 ENERGY: 1765300 6298.1955 12369.3494 5107.6533 254.5839 -113643.8421 1433.3678 0.7724 0.0000 35458.7746 -52721.1453 310.6677 -88179.9199 -52527.1708 310.4850 -12143.0811 12.4591 455485.9411 37.2838 32.4560 SMD 1765400 -23.9238 -3.82202 -13.2928 0 -0 70.6467 PRESSURE: 1765400 -11327.2 426.156 56.7773 426.156 -11807.9 -403.19 51.1748 -414.596 -13384.6 GPRESSURE: 1765400 650.842 162.644 -49.816 282.551 268.342 -112.978 -36.1023 -249.84 -1189.94 PRESSAVG: 1765400 801.021 25.0114 86.3989 25.0114 469.612 -4.66568 79.79 -17.5231 -1299.37 GPRESSAVG: 1765400 804.622 28.3572 88.8706 13.7476 476.097 -3.16077 77.6254 -5.30864 -1305.96 ENERGY: 1765400 6382.2794 12226.9403 5105.2287 260.2409 -113244.2255 1106.9778 1.4577 0.0000 35445.5084 -52715.5924 310.5515 -88161.1008 -52531.9257 310.3960 -12173.2285 -90.2529 456761.2774 -9.5796 -8.4119 SMD 1765500 -24.1949 -4.066 -13.1918 0 -0 63.5567 PRESSURE: 1765500 -11539.8 396.921 -50.4148 396.921 -11210.3 130.784 -56.2044 131.665 -13256.3 GPRESSURE: 1765500 465.448 309.89 62.85 439.504 673.101 265.571 14.2423 4.84528 -1160.06 PRESSAVG: 1765500 837.626 83.1661 5.40186 83.1661 528.093 -41.6644 2.6604 -42.9882 -1394.97 GPRESSAVG: 1765500 830.862 82.2783 6.13505 88.0345 528.521 -47.1149 0.478591 -45.6945 -1388.64 ENERGY: 1765500 6417.3102 12204.1025 5075.6651 265.9400 -113455.6790 1361.6580 1.5042 0.0000 35451.0424 -52678.4566 310.6000 -88129.4990 -52494.2524 310.4390 -12002.1631 -7.1689 456897.5861 -9.7516 -9.7508 SMD 1765600 -23.9228 -4.1362 -12.8119 0 -0 37.0954 PRESSURE: 1765600 -11465.6 228.015 113.053 228.015 -11255.7 111.79 105.533 107.827 -13699.2 GPRESSURE: 1765600 964.216 149.253 115.924 175.067 734.085 163.072 278.95 105.459 -1349.49 PRESSAVG: 1765600 827.89 81.5873 93.2952 81.5873 475.888 52.1756 85.299 51.6678 -1280.99 GPRESSAVG: 1765600 839.555 84.9012 103.208 78.3856 471.327 52.2654 86.0454 50.4455 -1277.69 ENERGY: 1765600 6394.2926 12257.0601 5040.5323 242.0147 -113181.6032 1227.5681 1.4890 0.0000 35306.5898 -52712.0566 309.3344 -88018.6464 -52522.8731 310.5886 -12140.1387 116.2712 456287.2020 7.5948 11.0632 SMD 1765700 -23.2399 -3.68301 -12.7067 0 -0 29.7168 PRESSURE: 1765700 -11147 513.748 -206.966 513.748 -11689.1 -165.744 -210.43 -175.246 -13226 GPRESSURE: 1765700 972.287 203.033 -160.228 276.839 221.55 2.50018 -109.244 -102.087 -891.519 PRESSAVG: 1765700 857.985 86.2983 46.9325 86.2983 376.424 72.4556 45.5255 66.2987 -1228.33 GPRESSAVG: 1765700 848.868 82.3242 45.7644 91.3125 379.522 75.4996 50.5463 66.7023 -1232.15 ENERGY: 1765700 6328.2347 12322.9877 5059.1610 283.1363 -113187.2806 1202.2135 0.8281 0.0000 35266.1560 -52724.5633 308.9801 -87990.7192 -52531.2783 309.9248 -12020.7176 100.7727 456603.8763 2.0248 -1.2548 SMD 1765800 -23.5643 -4.0885 -12.2554 0 0 -1.70574 PRESSURE: 1765800 -10839.7 79.1111 156.81 79.1111 -11423.7 -180.968 136.855 -195.242 -13422.1 GPRESSURE: 1765800 973.855 112.173 230.167 29.9119 321.582 51.0963 151.481 -37.713 -1179.27 PRESSAVG: 1765800 786.679 35.3693 12.6567 35.3693 371.247 -101.656 1.34217 -113.182 -1260.35 GPRESSAVG: 1765800 785.469 44.7894 12.1763 31.5303 366.898 -98.7772 -4.51075 -103.815 -1258.81 ENERGY: 1765800 6288.8882 12224.7894 5098.4800 254.5408 -113395.5956 1373.2920 1.1932 0.0000 35334.0320 -52820.3800 309.5748 -88154.4120 -52633.6274 309.9494 -11895.1789 38.7218 455994.4320 -34.1418 -35.4802 SMD 1765900 -23.1961 -3.48372 -12.4412 0 -0 11.131 PRESSURE: 1765900 -11170 -163.602 357.137 -163.602 -11578.5 -103.867 353.676 -116.818 -13938.8 GPRESSURE: 1765900 662.535 -133.209 266.817 -178.044 167.334 97.0412 353.76 -38.9299 -1616.57 PRESSAVG: 1765900 801.799 -6.17248 -3.15882 -6.17248 422.559 15.7579 -15.5673 2.34618 -1173.66 GPRESSAVG: 1765900 803.311 -16.8313 -0.665495 13.1757 426.624 12.1641 -23.1076 -7.03338 -1172.09 ENERGY: 1765900 6389.7857 12219.1481 5100.5064 255.5810 -113175.0453 1159.2254 1.3303 0.0000 35244.9496 -52804.5187 308.7943 -88049.4683 -52621.6347 310.4005 -12229.1039 -262.2326 456083.5726 16.8996 19.2822 SMD 1766000 -23.3611 -3.49418 -12.0691 0 0 -14.792 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1766000 -10794.3 -128.533 -269.336 -128.533 -11620.9 -174.661 -271.063 -189.452 -13245.7 GPRESSURE: 1766000 1248.92 -41.2674 -194.489 -104.281 688.212 66.4838 -264.358 81.3181 -824.18 PRESSAVG: 1766000 918.455 -54.6275 4.99065 -54.6275 410.611 57.1239 4.03336 44.1029 -1283.41 GPRESSAVG: 1766000 920.361 -58.0083 -3.51712 -62.6533 417.933 54.6592 8.28685 42.3285 -1287.24 TIMING: 1766000 CPU: 41100.3, 0.0235304/step Wall: 41100.3, 0.0235304/step, 27.6743 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1766000 6306.3004 12234.6358 5101.5367 260.6187 -113459.7030 1425.8306 2.7247 0.0000 35296.5493 -52831.5067 309.2464 -88128.0560 -52646.4208 309.7178 -11886.9404 370.9829 455764.6239 15.2171 17.0190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1766000 WRITING COORDINATES TO DCD FILE AT STEP 1766000 WRITING COORDINATES TO RESTART FILE AT STEP 1766000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1766000 FINISHED WRITING RESTART VELOCITIES SMD 1766100 -23.3093 -4.00966 -12.1203 0 0 -11.3074 PRESSURE: 1766100 -11115.6 43.2731 -153.963 43.2731 -11381.7 -5.93607 -163.583 -14.4431 -13361.4 GPRESSURE: 1766100 1330.82 294.041 -122.501 200.893 883.064 223.952 -125.098 163.644 -761.748 PRESSAVG: 1766100 819.696 85.2527 7.91939 85.2527 430.385 -30.1272 3.67717 -41.9778 -1254.74 GPRESSAVG: 1766100 827.384 94.5581 6.87383 75.248 419.986 -32.3348 11.3576 -38.6941 -1257.63 ENERGY: 1766100 6400.2075 12328.5852 5076.0090 251.7492 -113477.7872 1325.7457 2.4113 0.0000 35330.5844 -52762.4949 309.5446 -88093.0793 -52576.8563 309.9806 -11952.8932 484.0455 455759.3904 -1.5530 -3.4200 SMD 1766200 -23.2116 -4.30322 -12.6163 0 -0 23.0847 PRESSURE: 1766200 -11384.5 390.505 -321.294 390.505 -11964.2 -136.738 -334.56 -133.121 -13673.6 GPRESSURE: 1766200 858.014 244.371 -409.288 79.4242 202.909 66.777 -190.698 53.2537 -1397.41 PRESSAVG: 1766200 832.429 100.952 35.939 100.952 417.219 27.2498 23.2085 25.2467 -1218.92 GPRESSAVG: 1766200 825.629 110.044 32.6033 98.2311 418.304 35.7318 22.6673 27.3432 -1220.97 ENERGY: 1766200 6323.2486 12232.9362 5093.7094 259.4894 -113162.0801 1002.5120 2.2146 0.0000 35380.7638 -52867.2061 309.9842 -88247.9699 -52678.2379 310.2497 -12340.7838 -112.1625 456131.9858 10.2418 7.6555 SMD 1766300 -23.695 -4.231 -12.5581 0 -0 18.975 PRESSURE: 1766300 -12125.9 39.6323 48.1751 39.6323 -12253.6 43.1262 37.132 37.329 -14015.3 GPRESSURE: 1766300 85.6505 29.1731 130.511 -145.961 -94.8298 233.557 65.0335 190.964 -1849.99 PRESSAVG: 1766300 937.985 13.2925 22.3076 13.2925 410.826 107.597 8.39909 106.713 -1334.34 GPRESSAVG: 1766300 932.978 5.99255 17.7284 33.6301 416.935 105.549 2.60693 102.105 -1333.66 ENERGY: 1766300 6350.3319 12171.8702 5069.9927 272.3108 -113123.2518 896.4880 2.2563 0.0000 35469.3084 -52890.6935 310.7600 -88360.0019 -52708.0600 309.8792 -12798.2607 -619.7216 456876.4125 4.8233 5.4178 SMD 1766400 -23.665 -4.41551 -12.565 0 -0 19.3828 PRESSURE: 1766400 -10681.1 -63.8805 371.651 -63.8805 -11709.5 -102.433 357.511 -118.023 -13406.2 GPRESSURE: 1766400 1096.63 -31.8744 217.007 2.85106 590.978 -236.872 302.669 -2.4478 -1241.73 PRESSAVG: 1766400 978.86 49.799 31.4285 49.799 552.885 99.8227 18.9088 88.48 -1393.63 GPRESSAVG: 1766400 974.392 37.7175 34.9633 38.997 545.818 98.7289 31.7571 81.185 -1391.58 ENERGY: 1766400 6339.9725 12154.0962 5075.9210 248.3295 -113400.3332 1270.6293 3.2889 0.0000 35279.9776 -53028.1181 309.1012 -88308.0957 -52838.9876 309.6742 -11932.2849 148.6242 456234.0105 46.0387 42.8780 SMD 1766500 -23.6713 -3.85971 -12.9473 0 -0 45.8783 PRESSURE: 1766500 -11101.8 -63.4744 -2.02288 -63.4744 -11702.7 -159.646 -11.7968 -174.903 -13685.6 GPRESSURE: 1766500 730.739 176.531 -57.6938 176.857 92.0217 56.7391 -143.136 -200.713 -1845.18 PRESSAVG: 1766500 968.704 124.141 73.2853 124.141 398.491 -19.7578 62.5305 -33.1148 -1483.74 GPRESSAVG: 1766500 963.448 135.57 79.1375 114.879 389.626 -26.0361 64.4944 -13.9619 -1479.74 ENERGY: 1766500 6314.1094 12429.2821 5114.2657 262.3962 -113253.4554 1092.6047 2.6996 0.0000 34995.8046 -53042.2930 306.6115 -88038.0977 -52856.2285 308.3588 -12163.3333 -340.8073 457055.4529 -38.8486 -42.2233 SMD 1766600 -23.6272 -3.9008 -12.8392 0 -0 38.2971 PRESSURE: 1766600 -11523.1 115.351 555.981 115.351 -11696 -40.0927 542.733 -51.2009 -13489.5 GPRESSURE: 1766600 479.038 336.668 375.845 80.4605 260.29 224.565 432.422 -26.2278 -1508.67 PRESSAVG: 1766600 984.449 58.7967 85.8294 58.7967 258.822 15.6333 75.639 0.627474 -1223.44 GPRESSAVG: 1766600 997.136 43.5948 84.2717 72.5213 268.669 26.147 63.785 -14.2452 -1224.58 ENERGY: 1766600 6365.3139 12123.8405 5081.8273 259.8429 -113299.1648 1222.4803 2.3617 0.0000 35120.4260 -53123.0723 307.7033 -88243.4983 -52934.6159 308.1637 -12236.1881 -256.4462 456414.7668 6.6116 13.7432 SMD 1766700 -23.9891 -4.31594 -13.1698 0 -0 61.1972 PRESSURE: 1766700 -11087.6 128.174 156.148 128.174 -11593.6 -144.926 140.204 -156.498 -13405.2 GPRESSURE: 1766700 760.682 108.867 66.9214 49.2386 108.535 99.6558 87.1768 52.2997 -1493.81 PRESSAVG: 1766700 895.416 -13.6669 62.8701 -13.6669 316.562 143.238 43.6857 133.413 -1203.49 GPRESSAVG: 1766700 902.814 0.557263 64.7747 -25.7329 318.679 134.388 47.8503 145.073 -1207.71 ENERGY: 1766700 6301.7464 12173.8438 5069.1003 241.5805 -113131.9880 1088.6123 3.1230 0.0000 35126.0109 -53127.9709 307.7523 -88253.9818 -52942.0288 308.5819 -12028.7897 -208.1975 456567.2257 2.8284 4.5949 SMD 1766800 -24.2172 -4.61434 -12.7883 0 -0 34.6238 PRESSURE: 1766800 -11335.2 184.815 1.68199 184.815 -11323.4 117.426 -22.5826 106.67 -13366.6 GPRESSURE: 1766800 1041.76 112.305 94.4451 22.1588 658.144 309.573 116.104 162.795 -858.132 PRESSAVG: 1766800 832.28 97.8147 140.622 97.8147 396.718 133.053 118.231 120.626 -1314.34 GPRESSAVG: 1766800 827.64 85.9364 142.292 96.6593 394.63 133.85 115.817 113.003 -1301.98 ENERGY: 1766800 6391.5731 12167.6227 5057.7365 264.2663 -113663.6776 1493.1675 2.9552 0.0000 35177.2292 -53109.1270 308.2010 -88286.3562 -52926.2225 308.8706 -12008.3980 280.5909 455456.7223 -28.4480 -26.5700 SMD 1766900 -24.0249 -4.00524 -13.1854 0 -0 62.1388 PRESSURE: 1766900 -11427.6 154.526 -122.369 154.526 -11981.2 203.001 -150.002 192.485 -13515.5 GPRESSURE: 1766900 1007.7 257.577 7.37212 90.6963 244.773 157.69 45.4033 195.064 -1324.78 PRESSAVG: 1766900 887.789 60.5071 122.164 60.5071 393.047 73.0561 94.9902 62.566 -1170.21 GPRESSAVG: 1766900 891.689 70.6086 122.885 69.101 397.329 78.055 98.0997 64.0843 -1172.29 ENERGY: 1766900 6369.3398 12061.8724 5177.7076 237.0121 -113467.0615 1288.8807 3.9823 0.0000 35253.0687 -53075.1981 308.8655 -88328.2667 -52894.6943 308.4732 -12308.1162 -24.1005 456135.1318 36.8765 38.9077 SMD 1767000 -23.632 -3.53238 -12.7915 0 -0 34.7027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1767000 -11405.7 56.7751 129.79 56.7751 -11738.6 200.114 93.0204 195.219 -12844.8 GPRESSURE: 1767000 911.829 107.547 96.2523 48.2893 623.281 213.65 210.053 150.478 -773.232 PRESSAVG: 1767000 925.765 -31.7371 138.177 -31.7371 244.45 92.1929 104.826 85.1926 -1104.49 GPRESSAVG: 1767000 923.215 -39.8482 141.356 -34.5535 240.765 91.9276 100.943 90.5325 -1109.49 TIMING: 1767000 CPU: 41123.7, 0.0233633/step Wall: 41123.7, 0.0233633/step, 27.4714 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1767000 6363.3275 12156.1582 5101.2553 247.6710 -113348.7238 1356.5057 2.9348 0.0000 35109.4371 -53011.4342 307.6071 -88120.8713 -52832.6050 309.4502 -11996.3769 253.9595 455599.5121 21.9086 18.1622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1767000 WRITING COORDINATES TO DCD FILE AT STEP 1767000 WRITING COORDINATES TO RESTART FILE AT STEP 1767000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1767000 FINISHED WRITING RESTART VELOCITIES SMD 1767100 -23.4905 -3.71484 -12.5687 0 -0 19.1542 PRESSURE: 1767100 -11704.2 5.26124 337.599 5.26124 -12294.4 393.669 300.58 378.885 -13248.9 GPRESSURE: 1767100 549.113 -67.4986 283.295 -87.0441 192.001 275.319 94.4501 219.586 -1058.49 PRESSAVG: 1767100 902.901 69.4601 137.443 69.4601 272.006 98.7292 100.883 90.0914 -1158.46 GPRESSAVG: 1767100 897.934 68.2843 132.825 69.5948 270.722 97.7344 96.1298 79.5551 -1162.05 ENERGY: 1767100 6455.0100 12168.6274 5065.8749 261.0336 -113156.5192 1043.5503 3.4995 0.0000 35104.5446 -53054.3788 307.5642 -88158.9234 -52876.6416 309.2213 -12415.8359 -105.7927 455927.9352 5.4835 2.2008 SMD 1767200 -23.5249 -4.46391 -12.2256 0 0 -4.75471 PRESSURE: 1767200 -11651.8 175.081 141.514 175.081 -11763.6 204.591 111.107 189.477 -13514.3 GPRESSURE: 1767200 722.755 151.035 -12.3336 144.828 370.888 205.626 15.476 75.9824 -1080.9 PRESSAVG: 1767200 845.419 160.943 146.283 160.943 188.356 125.921 112.664 112.036 -991.744 GPRESSAVG: 1767200 840.356 162.326 134.452 160.312 186.934 132.99 117.254 114.872 -987.496 ENERGY: 1767200 6416.1380 12079.4510 5087.5645 250.2068 -113262.7919 1089.7034 3.6883 0.0000 35152.4912 -53183.5487 307.9843 -88336.0399 -53000.4885 308.9167 -12309.8981 4.2479 456281.1297 14.0101 13.2648 SMD 1767300 -22.9282 -4.43061 -12.2091 0 0 -5.96542 PRESSURE: 1767300 -11635.2 359.34 337.997 359.34 -12077.5 389.578 320.016 368.357 -13415.3 GPRESSURE: 1767300 441.231 304.084 195.412 179.643 -80.2905 327.638 133.594 105.056 -1393.55 PRESSAVG: 1767300 796.061 16.4597 55.7464 16.4597 250.616 123.844 27.3491 104.87 -1033.99 GPRESSAVG: 1767300 798.211 24.1474 64.6983 13.0034 248.916 126.691 19.8173 96.5338 -1040.77 ENERGY: 1767300 6331.2592 12174.9143 5089.4516 258.0428 -113274.1177 1113.9259 3.7064 0.0000 35077.3065 -53225.5110 307.3255 -88302.8175 -53049.4765 308.0963 -12375.9897 -344.2032 457506.7308 4.2306 2.1184 SMD 1767400 -23.2797 -4.34565 -12.0091 0 0 -19.9311 PRESSURE: 1767400 -11589.4 46.9068 123.202 46.9068 -12163.1 108.355 107.524 88.8671 -12999.5 GPRESSURE: 1767400 801.698 45.1906 119.163 119.745 69.465 -59.3283 73.9912 29.4566 -769.29 PRESSAVG: 1767400 809.46 154.165 103.751 154.165 223.778 149.359 85.4059 131.006 -1098.54 GPRESSAVG: 1767400 813.441 146.233 99.2328 159.637 231.476 137.145 91.7159 138.272 -1091.97 ENERGY: 1767400 6315.6845 12175.0000 5046.6078 257.6576 -113358.0867 1277.4258 2.7993 0.0000 35127.8707 -53155.0410 307.7686 -88282.9118 -52970.3329 308.1418 -12250.6805 33.9576 456972.9621 -21.7672 -15.6831 SMD 1767500 -23.4465 -4.31266 -12.165 0 0 -9.17002 PRESSURE: 1767500 -11468.2 308.252 -37.5176 308.252 -12272.4 272.903 -40.4813 248.297 -13520.4 GPRESSURE: 1767500 1062.15 238.922 -175.51 77.211 121.645 380.914 -53.4698 258.068 -1393.03 PRESSAVG: 1767500 741.727 47.334 76.4796 47.334 328.887 100.56 63.8967 77.1463 -1021.41 GPRESSAVG: 1767500 742.465 43.2861 88.1773 44.3534 324.354 108.63 61.6998 74.8572 -1027.67 ENERGY: 1767500 6293.5830 12107.6504 5083.7430 248.4923 -113267.2841 1156.3483 2.2863 0.0000 35176.1126 -53199.0683 308.1912 -88375.1808 -53009.1500 308.2201 -12420.3384 -69.7439 456558.1951 16.4029 13.0493 SMD 1767600 -23.3467 -4.26762 -12.6665 0 -0 25.6054 PRESSURE: 1767600 -11560.9 -5.88876 474.122 -5.88876 -11803.6 -81.5615 471.649 -111.018 -12961.4 GPRESSURE: 1767600 808.666 -85.5344 109.065 16.1931 598.306 73.6403 358.021 149.795 -755 PRESSAVG: 1767600 656.857 41.446 207.692 41.446 287.471 120.952 205.548 92.7891 -997.402 GPRESSAVG: 1767600 658.594 48.9127 193.537 39.831 282.442 116.67 209.555 103.981 -998.018 ENERGY: 1767600 6320.9450 12138.9159 5081.7478 254.1931 -113463.0282 1288.4467 3.0134 0.0000 35170.8899 -53204.8764 308.1455 -88375.7663 -53018.2925 307.7153 -12108.6302 217.3236 455430.7878 -17.6911 -18.9941 SMD 1767700 -23.8353 -4.08396 -12.4829 0 -0 12.7779 PRESSURE: 1767700 -11389.6 -37.8422 339.674 -37.8422 -11852.5 -198.181 332.7 -233.36 -13173.2 GPRESSURE: 1767700 1065.18 46.5667 74.5218 62.831 520.936 -268.551 140.89 28.0702 -946.354 PRESSAVG: 1767700 858.214 35.1815 277.689 35.1815 315.642 75.4059 273.848 44.4175 -1194.95 GPRESSAVG: 1767700 853.97 34.1537 275.412 32.3066 322.06 79.6914 275.961 35.185 -1197.53 ENERGY: 1767700 6236.1437 12216.9222 5064.9324 249.1140 -113511.6609 1287.0594 4.0814 0.0000 35169.4475 -53283.9602 308.1328 -88453.4077 -53093.1267 308.3971 -12138.4198 213.2552 455064.7340 -7.0326 -7.1654 SMD 1767800 -24.0085 -3.32346 -12.7694 0 -0 32.6115 PRESSURE: 1767800 -11579.6 125.098 352.907 125.098 -11838.8 -165.443 339.746 -190.153 -12874.6 GPRESSURE: 1767800 729.48 164.162 325.689 -7.28018 208.782 -10.3103 182.545 -44.2518 -1020.92 PRESSAVG: 1767800 885.423 14.228 285.337 14.228 295.072 -21.0298 275.461 -51.1514 -1188.1 GPRESSAVG: 1767800 885.834 7.05371 298.094 17.7482 292.619 -33.3189 268.912 -51.5246 -1184.97 ENERGY: 1767800 6334.0305 12176.4513 5086.0269 251.1081 -113570.9180 1223.9677 2.5481 0.0000 35288.0523 -53208.7330 309.1720 -88496.7853 -53019.9559 308.4217 -12097.6576 -27.5526 455057.4655 -2.5349 -2.1729 SMD 1767900 -24.2868 -3.00458 -13.3973 0 -0 76.1687 PRESSURE: 1767900 -11298.3 89.158 602.727 89.158 -11624 -24.4291 585.333 -49.5127 -13728.7 GPRESSURE: 1767900 842.465 41.9696 286.185 -184.701 157.301 199 333.927 100.567 -1464.2 PRESSAVG: 1767900 712.835 95.1854 320.53 95.1854 292.666 53.6166 305.06 29.4116 -1104.32 GPRESSAVG: 1767900 713.596 106.577 324.927 89.0441 285.008 66.3088 308.399 27.9374 -1104.34 ENERGY: 1767900 6281.0337 12068.7688 5069.4791 253.2102 -113116.2866 1040.7701 2.4779 0.0000 35114.1777 -53286.3692 307.6486 -88400.5469 -53101.4280 308.7327 -12216.9804 -154.8123 456121.7853 -32.9390 -35.2454 SMD 1768000 -24.7774 -3.61498 -13.55 0 -0 86.708 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1768000 -11370.6 -169.609 497.819 -169.609 -12058.5 -34.8336 465.483 -61.0303 -13579.1 GPRESSURE: 1768000 650.202 -257.171 403.552 -226.917 363.212 -139.855 314.482 -29.5128 -1432.81 PRESSAVG: 1768000 786.252 95.0906 266.748 95.0906 376.194 75.4378 241.893 51.6865 -1038.07 GPRESSAVG: 1768000 785.47 102.978 249.947 95.5838 388.076 58.8865 244.025 60.7353 -1038.74 TIMING: 1768000 CPU: 41147.1, 0.0234337/step Wall: 41147.1, 0.0234337/step, 27.5477 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1768000 6296.4204 12253.3458 5112.4085 237.6277 -113086.5615 945.9315 4.8561 0.0000 35011.0202 -53224.9513 306.7448 -88235.9715 -53047.3420 307.9172 -12336.0891 -139.7992 455952.8387 41.4604 44.9360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1768000 WRITING COORDINATES TO DCD FILE AT STEP 1768000 WRITING COORDINATES TO RESTART FILE AT STEP 1768000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1768000 FINISHED WRITING RESTART VELOCITIES SMD 1768100 -24.7184 -3.86679 -13.9261 0 -0 112.775 PRESSURE: 1768100 -11557.3 248.979 200.754 248.979 -11919 193.925 167.311 173.517 -13445.8 GPRESSURE: 1768100 340.025 253.35 52.6725 81.4913 440.956 94.9388 151.449 70.2027 -1394.36 PRESSAVG: 1768100 754.609 71.7747 218.333 71.7747 307.13 62.829 185.213 39.3368 -1125.69 GPRESSAVG: 1768100 749.943 64.8895 231.423 78.613 307.381 63.7653 172.342 26.5357 -1128.05 ENERGY: 1768100 6242.9293 12085.4688 5142.9058 259.8047 -113494.6630 1275.5713 4.0308 0.0000 35209.2077 -53274.7447 308.4812 -88483.9523 -53088.7138 307.9088 -12307.3588 -204.4582 456447.5920 -21.3180 -23.5764 SMD 1768200 -24.4875 -4.14171 -13.4405 0 -0 78.9651 PRESSURE: 1768200 -11216.9 457.277 584.49 457.277 -11673.7 317.821 553.346 308.312 -13260.7 GPRESSURE: 1768200 836.997 198.42 397.324 164.056 414.936 151.077 325.267 198.371 -1252.43 PRESSAVG: 1768200 785.865 62.3866 265.462 62.3866 300.715 116.837 230.613 105.668 -1148.72 GPRESSAVG: 1768200 795.533 59.5415 261.819 57.5142 295.203 125.001 245.45 108.121 -1153.27 ENERGY: 1768200 6281.5789 12241.7107 5112.3047 263.4887 -113446.1353 1287.8004 3.2623 0.0000 34942.3755 -53313.6141 306.1434 -88255.9896 -53131.7487 307.7270 -12050.4190 -0.1646 456561.5341 -20.7143 -20.8442 LDB: ============= START OF LOAD BALANCING ============== 41196.2 LDB: ============== END OF LOAD BALANCING =============== 41196.2 SMD 1768300 -23.75 -3.61615 -13.1533 0 -0 58.9415 PRESSURE: 1768300 -11939.7 -12.7117 455.916 -12.7117 -12595.6 70.1045 435.004 58.677 -13652 GPRESSURE: 1768300 280.591 -31.3338 488.492 -61.7767 -457.659 -110.703 204.861 208.53 -1819.68 PRESSAVG: 1768300 842.859 54.9773 174.241 54.9773 394.847 75.0159 146.689 63.413 -1191.53 GPRESSAVG: 1768300 839.451 57.2534 171.079 59.3322 390.762 73.8056 147.007 67.5835 -1178.09 ENERGY: 1768300 6317.6444 12256.9591 5103.3784 264.8339 -113292.1339 1116.4607 2.3841 0.0000 34953.3111 -53277.1623 306.2392 -88230.4733 -53086.9891 307.6956 -12729.1275 -665.5815 456642.0925 15.3905 17.3728 LDB: ============= START OF LOAD BALANCING ============== 41198.5 LDB: TIME 41198.5 LOAD: AVG 1.53256 MAX 1.59921 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24831 LDB: TIME 41198.5 LOAD: AVG 1.53256 MAX 1.59921 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24831 LDB: ============== END OF LOAD BALANCING =============== 41198.5 SMD 1768400 -23.314 -3.38325 -12.6642 0 -0 24.8878 PRESSURE: 1768400 -11260 -133.86 -53.2455 -133.86 -11772.7 148.571 -64.2705 145.664 -12605.1 GPRESSURE: 1768400 1049.96 -147.517 81.6113 -163.123 538.601 42.9023 41.2333 176.955 -794.213 PRESSAVG: 1768400 643.266 101.89 228.34 101.89 340.806 2.87422 212.033 -5.935 -928.948 GPRESSAVG: 1768400 643.012 96.956 228.606 109.44 347.136 15.4263 205.125 -13.6534 -940.1 ENERGY: 1768400 6227.6440 12149.8613 5131.9908 256.9536 -112976.5913 929.7404 1.5473 0.0000 35039.2062 -53239.6477 306.9917 -88278.8539 -53045.5405 307.3853 -11879.2529 264.7813 455501.8030 18.3748 16.6831 SMD 1768500 -23.5149 -3.83307 -12.7109 0 -0 28.0631 PRESSURE: 1768500 -11905.1 -338.682 177.437 -338.682 -11584.3 78.4568 162.18 82.8315 -13328.5 GPRESSURE: 1768500 678.485 -229.194 -125.062 -66.091 452.595 207.24 -75.3257 267.713 -1129.74 PRESSAVG: 1768500 696.732 18.9491 127.415 18.9491 368.443 73.8671 111.805 73.336 -1071.95 GPRESSAVG: 1768500 699.34 27.7149 133.332 25.1818 371.887 60.818 120.844 85.9329 -1067.43 ENERGY: 1768500 6307.1215 12135.5060 5090.6895 257.2642 -113708.1746 1350.1130 2.0873 0.0000 35253.9658 -53311.4274 308.8733 -88565.3933 -53122.1192 308.0931 -12272.6410 0.4481 455756.2604 -2.2585 1.2650 SMD 1768600 -23.8184 -4.05543 -12.8348 0 -0 36.6009 PRESSURE: 1768600 -12080.5 103.911 41.5177 103.911 -11692.5 216.566 43.002 212.413 -13622.3 GPRESSURE: 1768600 471.307 77.1415 71.9994 190.556 420.653 160.828 26.6688 163.735 -1380.49 PRESSAVG: 1768600 773.764 2.37497 193.387 2.37497 510.795 2.95083 186.287 4.23263 -1144.38 GPRESSAVG: 1768600 765.062 -4.51263 190.719 -6.78989 504.542 7.00182 182.607 2.97451 -1139.88 ENERGY: 1768600 6383.9608 12141.6972 5087.4622 255.1279 -113364.3634 1167.0457 0.8062 0.0000 34965.0958 -53363.1676 306.3424 -88328.2634 -53183.7935 308.0856 -12465.0780 -162.8449 455956.0482 46.7265 43.2398 SMD 1768700 -23.6142 -3.9131 -13.0037 0 -0 48.2673 PRESSURE: 1768700 -11457 161.099 278.365 161.099 -12142.5 -383.087 273.569 -390.552 -13649.7 GPRESSURE: 1768700 867.335 341.174 297.209 274.392 84.7211 -113.081 343.582 -353.56 -1473.09 PRESSAVG: 1768700 739.866 46.6933 25.7058 46.6933 519.447 -20.5338 25.8964 -27.9207 -1230.13 GPRESSAVG: 1768700 740.581 48.1101 14.3542 34.0918 519.861 -15.7603 34.267 -23.7715 -1230.97 ENERGY: 1768700 6343.7699 12235.9711 5063.7415 264.7226 -113424.5262 1221.4637 1.4471 0.0000 34989.8126 -53303.5977 306.5590 -88293.4102 -53129.3328 308.1262 -12416.4031 -173.6768 456093.3063 9.7286 9.8237 SMD 1768800 -23.4234 -4.16158 -12.6096 0 -0 20.8176 PRESSURE: 1768800 -11850.8 -84.9434 -268.046 -84.9434 -11479.1 -179.416 -291.461 -186.673 -13352.8 GPRESSURE: 1768800 287.728 189.756 21.1128 163.109 673.825 21.8331 -130.885 34.0155 -1180.18 PRESSAVG: 1768800 604.81 -6.40383 121.759 -6.40383 570.954 9.69685 106.032 0.790769 -1193.41 GPRESSAVG: 1768800 608.654 -1.14473 135.729 3.0651 570.822 12.6116 99.3178 -3.44402 -1198.45 ENERGY: 1768800 6424.9327 12202.8509 5031.0292 258.4780 -113562.5940 1188.0797 2.0105 0.0000 35216.4096 -53238.8033 308.5443 -88455.2130 -53061.0205 309.1924 -12227.5561 -72.8743 455059.7005 -5.8831 -6.3258 SMD 1768900 -23.0686 -3.95753 -12.4512 0 -0 9.73961 PRESSURE: 1768900 -10869.1 -83.5843 -417.577 -83.5843 -11449.6 -166.813 -439.802 -178.243 -12486.7 GPRESSURE: 1768900 1296.81 103.548 -103.281 -105.137 728.825 -82.7847 -244.598 -11.9225 -583.309 PRESSAVG: 1768900 701.164 64.9538 63.8644 64.9538 482.712 17.8066 42.5078 10.83 -1124.2 GPRESSAVG: 1768900 696.475 72.354 55.7156 59.3009 486.03 12.4316 39.3936 7.42777 -1119.39 ENERGY: 1768900 6206.5282 12320.8709 5069.5350 253.5495 -113533.0333 1290.9258 2.5121 0.0000 35151.9781 -53237.1338 307.9798 -88389.1119 -53058.0105 308.9201 -11601.8129 480.7763 455814.3014 19.8918 21.0372 SMD 1769000 -23.1777 -3.83124 -12.1343 0 0 -12.3485 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1769000 -11362.2 102.257 62.3485 102.257 -11854.9 -305.746 38.1858 -318.497 -12919.5 GPRESSURE: 1769000 928.813 21.026 75.1123 83.3318 462.6 -156.696 66.1104 -72.7899 -862.233 PRESSAVG: 1769000 686.426 110.473 93.4519 110.473 384.578 -28.4187 72.8167 -40.3573 -1108.62 GPRESSAVG: 1769000 695.183 99.7743 99.3287 110.672 387.47 -29.4795 79.2814 -32.8076 -1113.39 TIMING: 1769000 CPU: 41170.4, 0.0233336/step Wall: 41170.4, 0.0233336/step, 27.4235 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1769000 6214.8317 12238.9123 5070.6097 259.9792 -113601.2348 1346.8133 3.6507 0.0000 35108.9914 -53357.4466 307.6031 -88466.4379 -53171.9388 307.5791 -12045.5434 176.3930 455786.0929 -12.5381 -10.2445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1769000 WRITING COORDINATES TO DCD FILE AT STEP 1769000 WRITING COORDINATES TO RESTART FILE AT STEP 1769000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1769000 FINISHED WRITING RESTART VELOCITIES SMD 1769100 -23.4302 -4.34689 -12.143 0 0 -11.8141 PRESSURE: 1769100 -10925.6 284.854 108.724 284.854 -11901 -300.381 93.8965 -305.972 -13258.9 GPRESSURE: 1769100 1200.68 358.878 209.588 281.007 386.288 -91.4763 270.267 -222.05 -774.55 PRESSAVG: 1769100 856.316 71.0114 93.6601 71.0114 329.171 -14.1809 77.2297 -22.1774 -1088.84 GPRESSAVG: 1769100 855.42 62.1091 88.5842 74.9861 319.592 -16.0351 72.8256 -25.7836 -1083.83 ENERGY: 1769100 6407.2985 12288.3452 5069.7015 244.1734 -113454.9414 1181.7413 3.4635 0.0000 34863.8221 -53396.3958 305.4551 -88260.2180 -53222.6529 307.2273 -12028.5193 270.8051 455478.5308 32.2150 30.3929 SMD 1769200 -23.1207 -4.27801 -12.4453 0 -0 9.12314 PRESSURE: 1769200 -11643.3 183.094 -448.11 183.094 -12189.6 101.193 -464.929 90.5131 -13614.4 GPRESSURE: 1769200 534.786 254.784 -185.603 167.431 208.87 271.38 -56.9193 -21.6512 -1088.91 PRESSAVG: 1769200 839.568 20.8627 104.989 20.8627 324.495 75.846 92.1255 69.0776 -1023.96 GPRESSAVG: 1769200 834.84 13.2637 102.306 23.8518 334.121 72.6073 105.439 68.2341 -1030.31 ENERGY: 1769200 6406.8357 12228.5906 5049.6163 246.1858 -113582.5322 1286.8080 3.4325 0.0000 34987.7294 -53373.3340 306.5407 -88361.0634 -53189.9079 306.9778 -12482.4262 -115.0845 455853.1825 46.7002 46.2152 SMD 1769300 -23.8037 -4.29285 -12.2155 0 0 -6.91507 PRESSURE: 1769300 -11204.9 146.517 -112.065 146.517 -11994.7 462.648 -146.507 447.734 -13566.1 GPRESSURE: 1769300 780.735 -70.1075 -17.7269 -21.1559 269.499 333.746 -53.1431 283.09 -1140.92 PRESSAVG: 1769300 729.403 98.6136 59.8715 98.6136 466.588 35.4494 33.6537 23.2322 -1180.34 GPRESSAVG: 1769300 726.419 109.699 59.7905 93.0423 460.015 39.7512 27.1897 26.1443 -1175.3 ENERGY: 1769300 6309.9325 12237.8366 5103.4352 241.4077 -113619.9083 1313.8997 5.9114 0.0000 34994.1994 -53413.2858 306.5974 -88407.4852 -53229.5453 308.0357 -12255.2066 -30.2296 455826.8663 5.2175 3.7106 SMD 1769400 -24.1035 -3.72254 -12.3876 0 -0 4.97316 PRESSURE: 1769400 -11441.9 339.64 58.8041 339.64 -11718.9 341.332 19.7646 337.678 -13291.2 GPRESSURE: 1769400 427.838 119.212 367.648 279.796 270.829 286.751 169.117 329.954 -1196.01 PRESSAVG: 1769400 807.171 33.3231 164.451 33.3231 365.558 152.653 129.493 142.854 -1259.16 GPRESSAVG: 1769400 808.035 27.5375 176.911 45.8507 355.708 148.181 121.16 138.151 -1261.6 ENERGY: 1769400 6259.8347 12160.1324 5093.2948 264.2656 -113667.9011 1194.9698 4.5196 0.0000 35199.9927 -53490.8916 308.4004 -88690.8843 -53304.1222 307.4342 -12150.6575 -165.7817 456006.2734 -28.8093 -32.6173 SMD 1769500 -24.0851 -3.3757 -12.2506 0 0 -4.61333 PRESSURE: 1769500 -11239.6 513.506 -408.172 513.506 -11431 109.275 -440.588 101.859 -13655.7 GPRESSURE: 1769500 909.018 298.107 -322.56 146.267 536.393 313.12 -247.881 154.104 -1620.3 PRESSAVG: 1769500 746.74 -16.1197 30.4632 -16.1197 413.459 73.9393 -7.02811 70.313 -1093.01 GPRESSAVG: 1769500 747.746 -4.06752 21.0484 -25.5086 422.394 67.3388 -7.61893 72.3102 -1098.44 ENERGY: 1769500 6254.7205 12033.5098 5070.4370 272.2706 -113635.7175 1318.3629 6.6422 0.0000 35200.5790 -53479.1954 308.4056 -88679.7744 -53289.6518 307.6941 -12108.7670 -58.2950 455674.2472 22.3980 23.9002 SMD 1769600 -23.8578 -3.50759 -12.7787 0 -0 32.01 PRESSURE: 1769600 -11082.2 8.5565 -174.088 8.5565 -11615.6 -79.1059 -201.813 -89.792 -13259.7 GPRESSURE: 1769600 1189.7 34.2157 -256.895 -93.7327 572.366 10.7258 -12.8854 1.57206 -1011.54 PRESSAVG: 1769600 776.158 17.8084 89.2806 17.8084 428.523 23.9788 60.9788 14.472 -1307.13 GPRESSAVG: 1769600 779.12 22.0812 85.394 16.8253 428.353 36.8159 60.8414 15.7521 -1293.33 ENERGY: 1769600 6295.2513 12256.6005 5111.0943 243.3362 -113912.6076 1362.5876 4.9697 0.0000 35179.7793 -53458.9886 308.2233 -88638.7679 -53271.0233 308.4407 -11985.8278 250.1761 455093.9648 -34.1510 -28.6200 SMD 1769700 -23.6737 -3.34401 -12.9094 0 -0 41.0228 PRESSURE: 1769700 -11513.8 27.3886 305.327 27.3886 -11258.1 -284.156 286.007 -293.923 -12774.2 GPRESSURE: 1769700 806.829 -171.095 208.291 -156.367 719.505 -31.3577 279.386 -161.066 -646.744 PRESSAVG: 1769700 767.864 -65.7453 112.072 -65.7453 436.286 -119.839 88.2301 -129.371 -1227.15 GPRESSAVG: 1769700 762.891 -74.7816 119.305 -61.9844 437.659 -119.961 92.1214 -122.8 -1232.1 ENERGY: 1769700 6299.6238 12116.0592 5131.1792 229.0142 -113658.2905 1352.7142 3.5649 0.0000 34974.0352 -53552.0998 306.4207 -88526.1350 -53373.4421 307.3222 -11848.6866 293.1966 455065.6231 -7.6648 -10.5153 SMD 1769800 -23.8437 -3.1625 -12.3438 0 -0 1.65028 PRESSURE: 1769800 -12006 538.665 507.182 538.665 -12129.6 -98.2387 485.34 -102.644 -13672.8 GPRESSURE: 1769800 275.756 461.953 409.537 444.493 -51.559 83.8646 278.861 -107.917 -1378.76 PRESSAVG: 1769800 705.78 94.5759 229.559 94.5759 542 -113.52 210.822 -122.623 -1144.43 GPRESSAVG: 1769800 711.603 92.0433 232.69 86.6212 537.64 -112.128 208.507 -133.924 -1148.27 ENERGY: 1769800 6313.8422 12068.2629 5067.6238 241.6279 -113300.2544 998.0231 4.7858 0.0000 34976.9597 -53629.1289 306.4464 -88606.0886 -53439.7137 306.9585 -12602.8134 -384.8551 456097.1757 34.4493 33.6577 SMD 1769900 -23.8106 -3.59211 -12.3069 0 0 -0.979992 PRESSURE: 1769900 -11396.1 76.3399 729.087 76.3399 -11460.6 243.506 710.961 231.344 -12982.2 GPRESSURE: 1769900 905.954 -99.7629 257.715 36.5754 730.321 198.97 317.024 162.893 -763.215 PRESSAVG: 1769900 639.117 96.3928 241.134 96.3928 378.628 -46.3818 218.46 -54.8884 -1100.94 GPRESSAVG: 1769900 640.575 96.0287 235.655 108.051 387.692 -50.8939 213.012 -56.1042 -1100.55 ENERGY: 1769900 6272.4673 12388.3606 5083.7435 252.3446 -113989.5956 1528.2866 3.9837 0.0000 34888.2062 -53572.2029 305.6688 -88460.4092 -53388.6927 306.8432 -11946.2766 291.0199 455689.0468 -27.7324 -24.0933 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1770000 -23.6129 -4.28915 -12.5146 0 -0 13.3802 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1770000 -11940 569.469 175.008 569.469 -11816.3 -34.2942 149.792 -42.999 -13525.8 GPRESSURE: 1770000 670.442 398.074 -67.3936 131.065 567.536 39.1254 187.73 -26.1021 -1089.02 PRESSAVG: 1770000 730.168 70.8057 269.147 70.8057 572.643 6.71998 251.388 -3.92674 -1263.93 GPRESSAVG: 1770000 724.435 67.4309 266.714 72.4149 557.577 4.94767 256.225 -2.85593 -1256.09 TIMING: 1770000 CPU: 41193.8, 0.0233659/step Wall: 41193.8, 0.0233659/step, 27.455 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770000 6292.5162 12033.3532 5088.3974 242.7345 -113776.9405 1420.6216 4.7415 0.0000 35164.8308 -53529.7453 308.0924 -88694.5761 -53348.5425 307.5866 -12427.3840 49.6531 455617.1839 12.9600 8.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1770000 WRITING COORDINATES TO DCD FILE AT STEP 1770000 WRITING COORDINATES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART VELOCITIES SMD 1770100 -23.4283 -3.92493 -12.8379 0 -0 35.7759 PRESSURE: 1770100 -11722.6 199.156 226.158 199.156 -11891.8 -238.479 214.824 -245.27 -13611.9 GPRESSURE: 1770100 650.227 5.2901 260.82 90.7707 402.515 -178.524 180.165 -255.888 -1305.91 PRESSAVG: 1770100 697.088 48.6002 235.812 48.6002 472.586 33.8785 217.786 23.7955 -1193.53 GPRESSAVG: 1770100 700.325 51.1391 236.671 50.1086 478.382 35.5795 217.04 19.474 -1201.36 ENERGY: 1770100 6348.6897 12275.8810 5046.7745 267.9597 -113768.4397 1305.3249 4.2493 0.0000 35032.1562 -53487.4044 306.9300 -88519.5606 -53307.6683 307.1134 -12408.7702 -84.3877 455717.7004 -7.9531 -7.5520 SMD 1770200 -23.5042 -3.50844 -12.9338 0 -0 42.3652 PRESSURE: 1770200 -10561.5 240.102 426.161 240.102 -11156.8 -58.1429 419.376 -61.2059 -13309.4 GPRESSURE: 1770200 1249.55 88.177 403.205 197.149 951.202 -93.3533 377.324 -49.1209 -1160.54 PRESSAVG: 1770200 699.977 87.5441 179.155 87.5441 473.13 -0.307623 168.907 -5.73161 -1208.45 GPRESSAVG: 1770200 698.004 86.2941 176.898 80.5772 475.067 -5.11819 164.243 2.69984 -1207.95 ENERGY: 1770200 6316.2475 12158.8092 4990.4954 250.5598 -113508.4593 1446.9712 2.5880 0.0000 34840.1440 -53502.6441 305.2477 -88342.7881 -53323.0978 307.0969 -11675.8968 346.7370 455453.3462 -11.7824 -11.6250 SMD 1770300 -24.2005 -3.13654 -12.7276 0 -0 27.9694 PRESSURE: 1770300 -11230.6 273.808 470.421 273.808 -11602.5 -93.1565 467.83 -99.935 -13570.7 GPRESSURE: 1770300 741.27 295.897 266.408 305.492 389.627 -108.512 358.627 -14.633 -1286.61 PRESSAVG: 1770300 710.169 205.166 234.95 205.166 498.645 75.9699 228.945 69.719 -1247.71 GPRESSAVG: 1770300 704.931 213.564 235.976 198.184 495.774 75.866 227.954 65.7673 -1242.52 ENERGY: 1770300 6306.2482 12099.8355 5058.3497 245.2752 -113587.5925 1262.9294 4.8313 0.0000 35110.0860 -53500.0372 307.6127 -88610.1233 -53321.2886 307.3899 -12134.5983 -51.9032 455771.6605 -12.9641 -13.9370 SMD 1770400 -24.8504 -2.53958 -12.2952 0 0 -2.13913 PRESSURE: 1770400 -11507 219.665 463.307 219.665 -12089.9 -1.70513 487.479 -18.7998 -13390.4 GPRESSURE: 1770400 449.35 198.959 176.376 30.8391 73.681 34.6972 278.417 94.5903 -1294.27 PRESSAVG: 1770400 807.047 66.0691 238.353 66.0691 349.84 1.81315 241.303 -2.85651 -1068.81 GPRESSAVG: 1770400 818.938 65.5005 231.228 66.1657 349.599 3.65235 252.171 -4.88704 -1077.06 ENERGY: 1770400 6331.5265 12229.7814 5034.6459 252.9374 -113642.9037 1330.7766 2.8831 0.0000 35043.6096 -53416.7433 307.0303 -88460.3529 -53231.9124 307.5879 -12329.0873 -257.0812 456325.7918 29.3606 30.4914 SMD 1770500 -24.3985 -3.03544 -12.8328 0 -0 35.1404 PRESSURE: 1770500 -10654.8 376.331 565.127 376.331 -11759.9 73.5805 572.362 66.5681 -13381.8 GPRESSURE: 1770500 1295.89 67.4063 509.764 123.851 525.633 318.155 425.349 301.579 -1116.74 PRESSAVG: 1770500 880.801 177.275 158.518 177.275 381.708 114.587 171.925 100.139 -1231.05 GPRESSAVG: 1770500 872.656 168.409 169.606 185 385.587 114.896 165.03 98.1081 -1221.12 ENERGY: 1770500 6218.7162 12196.3059 5108.9649 259.4941 -113662.6737 1456.0970 3.4234 0.0000 35008.7215 -53410.9507 306.7246 -88419.6722 -53233.0846 307.7970 -11932.1716 234.9281 455706.7429 10.4849 12.3748 SMD 1770600 -23.308 -3.95548 -13.1629 0 -0 58.0049 PRESSURE: 1770600 -11145.9 243.85 64.6241 243.85 -12641.5 69.42 71.6359 68.4137 -13402.4 GPRESSURE: 1770600 851.585 333.267 349.736 184.903 -51.3975 104.862 46.7954 108.352 -1289.2 PRESSAVG: 1770600 916.541 109.514 143.38 109.514 400.02 189.445 151.64 183.206 -1315.21 GPRESSAVG: 1770600 922.905 119.911 142.273 111.809 399.319 188.975 158.049 187.962 -1318.9 ENERGY: 1770600 6276.1275 12274.1697 5097.4212 265.3640 -113455.2902 1227.9378 2.5840 0.0000 34887.8102 -53423.8758 305.6653 -88311.6860 -53233.8433 306.5361 -12396.5786 -163.0052 455908.3960 0.4498 1.1084 SMD 1770700 -23.6437 -4.3441 -12.9481 0 -0 43.0123 PRESSURE: 1770700 -11546 7.6863 276.497 7.6863 -11860.9 285.415 276.808 280.592 -13561.9 GPRESSURE: 1770700 848.166 179.483 250.565 100.895 524.868 375.168 405.527 446.23 -1099.81 PRESSAVG: 1770700 793.203 36.3407 277.249 36.3407 317.062 204.68 281.559 202.757 -1191.69 GPRESSAVG: 1770700 789.381 39.7403 275.08 33.7171 318.799 210.012 277.196 196.271 -1192.02 ENERGY: 1770700 6360.1259 12038.1984 5090.2994 271.2961 -113310.0356 1056.8438 1.5330 0.0000 35113.1053 -53378.6338 307.6392 -88491.7390 -53196.4767 306.8626 -12322.9341 91.0744 454605.1530 -27.1402 -27.9451 SMD 1770800 -23.5288 -4.13854 -12.9309 0 -0 41.7521 PRESSURE: 1770800 -11591.9 -83.1244 118.943 -83.1244 -12042.4 78.1521 115.612 69.3031 -14195.2 GPRESSURE: 1770800 595.706 -159.984 143.115 -111.197 189.326 78.5852 218.98 177.001 -1821.93 PRESSAVG: 1770800 655.221 102.451 243.319 102.451 463.486 16.7415 238.941 10.3475 -1020.2 GPRESSAVG: 1770800 658.689 102.615 243.008 102.103 452.688 7.16793 240.657 23.1942 -1022.09 ENERGY: 1770800 6417.2629 12092.0676 5074.4694 233.4481 -113544.2034 1236.1808 1.8727 0.0000 35151.2716 -53337.6303 307.9736 -88488.9019 -53153.0203 308.1575 -12609.8220 -345.6329 455198.3730 32.8344 29.7621 SMD 1770900 -23.7342 -3.7343 -12.6019 0 -0 18.8219 PRESSURE: 1770900 -11307.7 321.603 634.502 321.603 -11800.2 277.341 617.709 269.609 -13385.9 GPRESSURE: 1770900 706.47 300.6 457.894 15.4159 450.833 144.502 348.758 165.026 -1456.56 PRESSAVG: 1770900 896.079 171.313 175.743 171.313 346.733 65.0331 166.811 56.2603 -1209.78 GPRESSAVG: 1770900 889.093 164.863 176.78 165.502 351.74 75.4275 157.138 52.3699 -1217.17 ENERGY: 1770900 6226.7668 12242.6711 5061.5493 249.7498 -113296.9427 1034.1166 1.8490 0.0000 35187.4676 -53292.7724 308.2907 -88480.2400 -53094.0825 308.1851 -12164.6158 -99.7538 456238.5994 11.0092 7.8870 SMD 1771000 -23.8903 -3.17365 -12.7955 0 -0 32.2062 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1771000 -11459.9 231.326 100.742 231.326 -11730 22.5687 87.2148 19.6796 -12948.7 GPRESSURE: 1771000 783.629 236.592 49.0393 114.539 685.087 -171.682 89.7957 158.798 -1113.24 PRESSAVG: 1771000 768.229 99.9624 216.401 99.9624 347.061 0.0155691 203.815 -5.28855 -1137.06 GPRESSAVG: 1771000 767.959 99.6629 214.356 83.476 350.749 -0.536956 208.51 -10.4164 -1138.52 TIMING: 1771000 CPU: 41217.1, 0.0233128/step Wall: 41217.1, 0.0233128/step, 27.3861 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1771000 6343.7930 12103.0989 5053.3440 260.6638 -113389.0984 1179.1568 1.2254 0.0000 35196.5400 -53251.2766 308.3702 -88447.8166 -53063.2686 307.2867 -12046.1898 118.4934 456435.2063 -7.2579 -6.6059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1771000 WRITING COORDINATES TO DCD FILE AT STEP 1771000 WRITING COORDINATES TO RESTART FILE AT STEP 1771000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1771000 FINISHED WRITING RESTART VELOCITIES SMD 1771100 -24.0594 -3.17105 -12.4434 0 -0 7.66795 PRESSURE: 1771100 -11124.1 230.726 206.361 230.726 -11679 298.799 197.558 285.953 -13621.8 GPRESSURE: 1771100 762.327 261.729 159.799 74.7404 397.787 -19.6222 108.425 57.9733 -1421.83 PRESSAVG: 1771100 869.229 102.282 136.703 102.282 391.49 18.9129 125.08 13.944 -1198.37 GPRESSAVG: 1771100 870.326 113.259 142.702 114.74 390.219 9.45968 131.381 18.0152 -1196.9 ENERGY: 1771100 6282.9633 12221.1121 5053.5501 239.8992 -113352.4455 1135.8141 1.3595 0.0000 35160.6462 -53257.1009 308.0557 -88417.7471 -53071.6734 307.9392 -12141.6402 -87.2385 456796.4989 20.7838 21.2162 SMD 1771200 -24.2079 -3.61043 -12.6862 0 -0 24.4717 PRESSURE: 1771200 -11177 512.795 77.1529 512.795 -11641.4 157.125 69.399 140.284 -13131.3 GPRESSURE: 1771200 815.964 326.896 93.149 537.879 420.777 -47.9394 -22.7908 26.1519 -1057.79 PRESSAVG: 1771200 856.288 95.9053 185.496 95.9053 300.065 1.35797 177.588 -14.1439 -1159.21 GPRESSAVG: 1771200 865.107 94.7834 180.339 100.544 300.172 12.5573 174.78 -16.6241 -1161.61 ENERGY: 1771200 6294.0776 12170.9398 5092.2737 271.0676 -113326.8610 1151.3055 2.5230 0.0000 35113.4267 -53231.2472 307.6420 -88344.6738 -53041.6198 308.4690 -11983.2453 59.6505 455225.6347 -0.9509 1.2231 SMD 1771300 -24.213 -3.91969 -12.9742 0 -0 44.4123 PRESSURE: 1771300 -11607.1 430.764 50.5205 430.764 -11872.9 311.932 46.6806 301.484 -13311.5 GPRESSURE: 1771300 442.426 240.564 218.688 193.453 200.516 252.069 136.942 80.0132 -1248.64 PRESSAVG: 1771300 866.707 174.349 245.494 174.349 398.906 63.1935 238.888 47.3111 -1242.85 GPRESSAVG: 1771300 865.815 158.747 247.594 182.287 401.372 57.0834 235.543 55.569 -1240.41 ENERGY: 1771300 6260.4919 12124.7651 5115.5682 272.3957 -113272.9970 1044.0919 2.5432 0.0000 35165.6229 -53287.5179 308.0993 -88453.1409 -53094.9658 307.5361 -12263.8155 -201.8978 455585.8312 7.5863 8.9253 SMD 1771400 -23.9289 -3.66675 -13.1947 0 -0 59.6597 PRESSURE: 1771400 -11257.5 -70.3625 200.111 -70.3625 -11659.1 377.61 206.939 367.804 -13933.2 GPRESSURE: 1771400 1033.49 -36.4393 43.9307 -134.717 354.991 318.743 139.316 63.3736 -1715.07 PRESSAVG: 1771400 914.325 181.972 110.929 181.972 364.869 193.93 113.198 183.174 -1291.2 GPRESSAVG: 1771400 910.662 183.018 107.516 173.22 368.402 198.508 123.779 172.925 -1284.64 ENERGY: 1771400 6377.9651 12195.8789 5084.2199 265.7288 -113420.6624 1188.5006 1.8620 0.0000 35183.7745 -53122.7327 308.2583 -88306.5071 -52946.4083 308.9215 -12283.2982 -108.8622 454596.8335 -4.0006 -1.8594 SMD 1771500 -24.0345 -3.81635 -12.6755 0 -0 23.5208 PRESSURE: 1771500 -11270 -81.674 147.257 -81.674 -11122.2 -48.3698 154.905 -50.6119 -13101.1 GPRESSURE: 1771500 1286.86 -187.999 234.29 -64.0362 750.6 48.8809 91.3075 -79.7721 -935.605 PRESSAVG: 1771500 929.151 83.0221 285.85 83.0221 444.779 -35.4905 292.468 -41.0889 -1423 GPRESSAVG: 1771500 926.683 91.9967 280.351 84.5297 443.29 -38.6443 286.08 -37.5833 -1422.47 ENERGY: 1771500 6291.1155 12121.3733 5080.2350 265.3370 -113373.8639 1280.5395 1.2760 0.0000 35309.2314 -53024.7561 309.3575 -88333.9875 -52842.1984 309.9160 -11831.1036 367.2840 454174.0247 -16.3576 -17.4986 SMD 1771600 -24.0891 -3.69076 -12.4365 0 -0 6.84389 PRESSURE: 1771600 -11590.1 -30.3716 225.295 -30.3716 -11523.9 -31.659 223.939 -32.8322 -13876.4 GPRESSURE: 1771600 820.414 -98.7931 131.941 81.2122 548.977 237.696 221.941 102.128 -1505.8 PRESSAVG: 1771600 844.181 32.6896 249.227 32.6896 401.936 102.328 253.58 99.7777 -1205.11 GPRESSAVG: 1771600 840.29 30.8129 255.971 34.7892 402.201 108.153 248.383 98.9747 -1201.55 ENERGY: 1771600 6209.3163 12116.0403 5139.4338 270.8259 -113037.6859 1013.1130 1.9330 0.0000 35190.1408 -53096.8828 308.3141 -88287.0236 -52912.8382 308.7709 -12330.1106 -45.4695 455084.2548 13.6682 13.6484 SMD 1771700 -23.946 -3.81757 -12.1672 0 0 -11.9398 PRESSURE: 1771700 -11632.2 -44.3318 201.293 -44.3318 -11668.7 -231.287 197.357 -230.51 -13073.3 GPRESSURE: 1771700 962.038 -40.0747 199.391 -105.339 403.456 -44.1287 182.016 -41.4516 -899.666 PRESSAVG: 1771700 772.586 32.9731 172.849 32.9731 456.013 136.964 170.628 136.132 -1210.25 GPRESSAVG: 1771700 774.024 29.8139 179.164 29.7589 451.084 125.669 176.114 137.462 -1212.85 ENERGY: 1771700 6241.8767 12241.4460 5101.7017 237.0252 -113121.7561 1003.7558 1.0708 0.0000 35239.2422 -53055.6377 308.7443 -88294.8798 -52870.0871 308.3464 -12124.7342 155.2757 455580.7049 6.1165 4.0853 SMD 1771800 -23.2483 -4.87336 -12.5455 0 -0 14.2808 PRESSURE: 1771800 -11461.5 153.764 111.54 153.764 -11887 -115.298 98.1079 -108.778 -13942.2 GPRESSURE: 1771800 760.951 122.206 220.079 165.282 499.765 -92.1991 223.422 11.7097 -1657.37 PRESSAVG: 1771800 849.347 64.2818 125.987 64.2818 417.811 78.61 117.927 82.609 -1240.47 GPRESSAVG: 1771800 849.521 72.0214 127.272 65.8117 412.955 91.7863 114.919 65.3332 -1250.52 ENERGY: 1771800 6482.1381 12181.0028 5119.1433 255.2431 -113258.6347 1001.0934 1.2235 0.0000 35224.4311 -52994.3592 308.6146 -88218.7903 -52806.8884 309.1563 -12430.2419 -132.2165 455951.7455 8.8950 3.9849 SMD 1771900 -22.9054 -5.289 -12.116 0 0 -15.6313 PRESSURE: 1771900 -11853.1 35.5135 -42.1925 35.5135 -11518.1 204.903 -60.6456 209.829 -13987.6 GPRESSURE: 1771900 386.594 221.003 53.8507 35.2127 572.069 281.12 -20.7448 153.341 -1558.77 PRESSAVG: 1771900 785.109 22.7509 67.6085 22.7509 398.082 45.0712 49.2942 49.8409 -1295.07 GPRESSAVG: 1771900 789.383 19.3588 63.7814 32.061 402.08 33.3787 49.952 73.3748 -1295.32 ENERGY: 1771900 6398.1596 12146.6916 5095.9388 247.7680 -112915.2101 984.9533 2.5072 0.0000 35123.5272 -52915.6644 307.7305 -88039.1916 -52730.2541 308.7980 -12452.9481 -200.0357 456591.7891 -37.2941 -34.6175 SMD 1772000 -22.8022 -5.00937 -12.3196 0 0 -1.55796 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1772000 -11456.7 57.6388 -64.1428 57.6388 -11508 68.8524 -80.5779 66.2986 -13892.6 GPRESSURE: 1772000 667.365 124.026 -43.3998 55.9088 563.496 85.7336 -79.2658 94.6934 -1529.47 PRESSAVG: 1772000 623.592 114.329 84.5928 114.329 562.423 35.4393 65.7738 37.4169 -1211.35 GPRESSAVG: 1772000 618.05 112.919 82.5996 112.049 561.004 44.0191 64.4128 36.0479 -1198.74 TIMING: 1772000 CPU: 41240.5, 0.0234187/step Wall: 41240.5, 0.0234187/step, 27.5039 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1772000 6350.2606 12220.8206 5050.7676 243.5695 -113245.3900 1065.7579 2.9769 0.0000 35185.3870 -53125.8499 308.2725 -88311.2369 -52944.5135 309.2544 -12285.7673 -99.5374 456171.9499 -8.4457 -6.5628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1772000 WRITING COORDINATES TO DCD FILE AT STEP 1772000 WRITING COORDINATES TO RESTART FILE AT STEP 1772000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1772000 FINISHED WRITING RESTART VELOCITIES SMD 1772100 -22.5752 -4.70578 -11.8867 0 0 -31.7036 PRESSURE: 1772100 -11383.5 -39.4849 -168.8 -39.4849 -11518.3 -218.676 -191.974 -232.421 -13427.9 GPRESSURE: 1772100 798.843 8.99037 -82.9175 -21.9464 517.713 -69.963 123.86 -120.008 -1325.72 PRESSAVG: 1772100 767.617 101.935 110.332 101.935 498.34 19.9187 90.624 11.3135 -1179.91 GPRESSAVG: 1772100 769.2 110.36 124.205 84.5831 499.456 16.9247 88.3759 6.10328 -1187.52 ENERGY: 1772100 6296.2900 12295.4070 5105.1996 229.7372 -113569.6195 1396.1293 4.0662 0.0000 35195.2380 -53047.5522 308.3588 -88242.7902 -52865.2116 309.2340 -12109.9187 -3.0541 455647.0685 28.6826 27.0441 SMD 1772200 -22.4787 -4.40248 -11.6372 0 0 -49.111 PRESSURE: 1772200 -11440 436.186 -71.2411 436.186 -10812.1 -488.622 -83.6208 -500.88 -12777.6 GPRESSURE: 1772200 903.631 246.674 243.798 412.972 1057.69 -169.919 82.6351 -188.484 -711.553 PRESSAVG: 1772200 664.538 126.177 61.7535 126.177 523.333 42.3106 44.2313 26.2547 -1214.6 GPRESSAVG: 1772200 671.373 116.668 54.248 137.052 521.507 43.6272 46.4554 32.1095 -1210.61 ENERGY: 1772200 6195.5128 12117.4116 5014.7228 270.6996 -113560.9308 1560.8834 3.5468 0.0000 35296.5273 -53101.6265 309.2462 -88398.1538 -52920.7388 309.4899 -11676.5714 416.5903 456157.7953 -8.9102 -5.9113 LDB: ============= START OF LOAD BALANCING ============== 41289.6 LDB: ============== END OF LOAD BALANCING =============== 41289.6 SMD 1772300 -22.611 -4.59513 -12.3527 0 -0 0.534304 PRESSURE: 1772300 -11914.5 293.473 -194.958 293.473 -11832.4 173.869 -210.753 163.906 -13393.8 GPRESSURE: 1772300 472.512 174.131 -133.895 194.122 -14.2483 331.049 -24.4298 176.467 -1260.56 PRESSAVG: 1772300 699.576 124.191 47.8132 124.191 448.842 39.7259 34.6211 29.2452 -1099.83 GPRESSAVG: 1772300 690.878 125.309 43.3577 116.425 447.638 42.3626 45.1556 15.1847 -1094.61 ENERGY: 1772300 6431.4704 12102.7364 5053.6774 230.5086 -113373.7637 1382.3416 3.8395 0.0000 35089.4088 -53079.7810 307.4316 -88169.1898 -52894.9978 308.6538 -12380.2276 -267.4306 457400.7001 16.1955 14.6347 LDB: ============= START OF LOAD BALANCING ============== 41291.9 LDB: TIME 41291.9 LOAD: AVG 1.53574 MAX 1.58416 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25329 LDB: TIME 41291.9 LOAD: AVG 1.53574 MAX 1.58416 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25329 LDB: ============== END OF LOAD BALANCING =============== 41291.9 SMD 1772400 -22.8429 -5.17132 -12.2352 0 0 -7.69652 PRESSURE: 1772400 -11668 -156.349 -30.5302 -156.349 -11929.5 259.884 -42.2358 247.547 -13448.9 GPRESSURE: 1772400 690.982 70.9344 77.2732 18.7345 213.33 196.173 144.555 143.599 -1362.11 PRESSAVG: 1772400 733.197 101.263 116.464 101.263 430.503 63.244 102.323 54.1831 -1096.54 GPRESSAVG: 1772400 739.782 102.605 120.888 109.306 429.302 59.1196 94.0515 60.1231 -1104.96 ENERGY: 1772400 6326.3297 12204.5346 4953.6628 253.5752 -113246.5296 1167.7284 3.3743 0.0000 35216.3896 -53120.9351 308.5441 -88337.3247 -52933.7185 308.6531 -12348.7879 -152.5989 456684.3109 22.3856 21.3758 SMD 1772500 -23.2525 -4.80987 -12.8498 0 -0 34.9331 PRESSURE: 1772500 -11651.3 -197.992 350.953 -197.992 -11668.5 138.047 334.56 129.03 -13628.1 GPRESSURE: 1772500 644.424 2.95109 434.333 -78.9798 561.577 46.858 348.224 70.4916 -1446.93 PRESSAVG: 1772500 844.484 77.6652 97.5796 77.6652 341.099 62.3704 82.4427 52.675 -1128.5 GPRESSAVG: 1772500 837.136 75.151 88.0453 79.7537 342.423 53.2757 88.8685 51.898 -1126.01 ENERGY: 1772500 6235.4112 12329.2431 5051.3519 262.3891 -113403.8420 1192.3108 3.5904 0.0000 35285.6574 -53043.8881 309.1510 -88329.5454 -52859.1578 308.8038 -12315.9516 -80.3097 456617.3787 19.0259 17.8496 SMD 1772600 -23.1648 -4.81559 -12.6002 0 -0 17.521 PRESSURE: 1772600 -11522.7 95.7057 -72.7754 95.7057 -12202.1 -87.6848 -95.2096 -101.12 -12849.5 GPRESSURE: 1772600 691.773 -76.8647 -3.24568 104.109 99.6263 -46.1651 173.999 -36.0627 -814.35 PRESSAVG: 1772600 803.151 116.007 174.53 116.007 340.795 -73.1933 150.584 -84.5282 -1092.83 GPRESSAVG: 1772600 805.149 109.606 185.153 120.612 343.422 -50.3943 146.829 -89.2797 -1094 ENERGY: 1772600 6345.2894 12132.0870 5084.8441 252.7432 -113098.1062 1065.3695 3.3485 0.0000 35194.7327 -53019.6919 308.3544 -88214.4246 -52831.8599 308.6565 -12191.4548 -7.6500 456198.6620 17.0375 18.1887 SMD 1772700 -23.5453 -4.82263 -12.8275 0 -0 33.2487 PRESSURE: 1772700 -11605.2 205.129 -312.696 205.129 -12008.6 327.647 -320.22 311.466 -13548.8 GPRESSURE: 1772700 525.03 155.374 -161.286 215.491 39.8236 215.963 -205.255 290.909 -1489.43 PRESSAVG: 1772700 720.756 -7.33695 165.022 -7.33695 333.562 48.9328 150.31 32.6824 -1048.75 GPRESSAVG: 1772700 719.415 -0.388241 155.253 -24.8871 329.498 48.0608 149.42 33.8029 -1050.44 ENERGY: 1772700 6500.0481 12176.9419 5063.3439 258.1923 -113038.7865 923.9441 1.6746 0.0000 35110.3941 -53004.2473 307.6154 -88114.6414 -52829.3172 308.8310 -12387.5282 -308.1935 457245.7490 1.8557 -0.5101 SMD 1772800 -23.4869 -4.96002 -12.7835 0 -0 30.1177 PRESSURE: 1772800 -11503.5 17.8087 306.78 17.8087 -11785.3 -68.1797 293.595 -87.3931 -13191.5 GPRESSURE: 1772800 615.486 63.2414 183.883 -48.6959 225.251 -47.5217 333.286 -82.8952 -1230.42 PRESSAVG: 1772800 752.637 -54.9948 114.034 -54.9948 372.2 9.39402 104.648 -7.83074 -1031.54 GPRESSAVG: 1772800 761.058 -61.6964 111.422 -55.4861 370.252 3.78056 112.935 -1.47543 -1023.9 ENERGY: 1772800 6361.3489 12162.1979 5116.4752 252.0150 -113103.9782 1074.6638 2.7613 0.0000 35044.6460 -53089.8701 307.0394 -88134.5161 -52906.9543 308.7491 -12160.0780 -129.8936 457013.4603 31.1002 35.8041 SMD 1772900 -23.5127 -5.0677 -13.0978 0 -0 51.889 PRESSURE: 1772900 -11341.7 90.6542 315.023 90.6542 -11801.3 122.598 306.296 105.152 -13216.8 GPRESSURE: 1772900 862.121 32.9608 177.234 -126.36 528.428 205.044 74.2112 187.448 -1130.11 PRESSAVG: 1772900 667.007 32.0089 210.184 32.0089 376.672 -18.5267 202.929 -38.2364 -1031.99 GPRESSAVG: 1772900 662.452 40.5312 208.297 49.9976 378.086 -19.5451 193.613 -48.4236 -1032.55 ENERGY: 1772900 6409.4531 12166.5842 5044.8237 231.5632 -113395.1478 1267.3089 3.3412 0.0000 35180.1489 -53091.9246 308.2266 -88272.0734 -52906.8426 308.1638 -12119.9394 86.8121 456126.5013 3.8952 2.6644 SMD 1773000 -23.3181 -4.56001 -12.6762 0 -0 22.5243 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1773000 -10908.2 506.318 429.958 506.318 -11452.4 -89.0426 423.65 -103.672 -12506.7 GPRESSURE: 1773000 1096.58 339.857 365.584 76.3755 713.492 -113.398 190.857 23.204 -333.583 PRESSAVG: 1773000 724.64 3.23399 208.981 3.23399 450.518 -33.4315 203.631 -50.122 -1089.1 GPRESSAVG: 1773000 721.904 0.102067 212.01 0.926383 457.693 -37.7567 200.5 -50.4988 -1093.5 TIMING: 1773000 CPU: 41263.9, 0.0233334/step Wall: 41263.9, 0.0233334/step, 27.3973 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1773000 6279.4009 12238.9228 5074.9448 249.6156 -113682.2041 1518.8241 5.0297 0.0000 35154.2767 -53161.1896 307.9999 -88315.4663 -52985.8129 308.5230 -11622.4340 492.1613 456067.2527 28.6866 28.6979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1773000 WRITING COORDINATES TO DCD FILE AT STEP 1773000 WRITING COORDINATES TO RESTART FILE AT STEP 1773000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1773000 FINISHED WRITING RESTART VELOCITIES SMD 1773100 -23.4892 -3.99186 -12.4166 0 -0 4.42021 PRESSURE: 1773100 -11465.2 54.2781 589.826 54.2781 -11531.3 -26.7116 580.84 -30.0535 -13590 GPRESSURE: 1773100 435.142 -43.9255 431.658 -45.7969 423.341 -87.271 331.504 -99.2683 -1422.17 PRESSAVG: 1773100 717.878 122.229 223.546 122.229 427.627 -26.7001 213.788 -36.1493 -1143.75 GPRESSAVG: 1773100 721.311 119.957 224.885 114.684 420.873 -32.7649 223.185 -27.7882 -1145.76 ENERGY: 1773100 6354.9262 12247.8066 5064.3807 244.6947 -113174.6141 1016.0173 2.9357 0.0000 35070.7002 -53173.1528 307.2677 -88243.8530 -52987.8314 307.7862 -12195.5248 -187.8965 456645.8856 0.5858 -1.1912 SMD 1773200 -23.9327 -4.24468 -12.29 0 0 -4.44805 PRESSURE: 1773200 -11144 405.704 365.846 405.704 -11788.1 -30.6641 345.721 -39.9151 -13880.2 GPRESSURE: 1773200 684.626 153.861 288.276 148.792 292.152 -0.435983 118.738 -127.995 -1689.55 PRESSAVG: 1773200 773.732 109.377 135.247 109.377 485.112 -96.9033 116.93 -102.159 -1233.38 GPRESSAVG: 1773200 769.64 112.373 129.511 110.268 488.814 -90.6634 111.928 -107.358 -1227.61 ENERGY: 1773200 6390.9505 12222.9976 5071.4646 240.2392 -113477.3224 1215.9411 3.5446 0.0000 35187.1339 -53145.0508 308.2878 -88332.1846 -52971.0825 308.8582 -12270.7893 -237.5917 456498.3312 8.4896 10.2802 SMD 1773300 -23.6797 -4.52997 -12.3518 0 0 -0.223513 PRESSURE: 1773300 -11547.1 279.739 251.584 279.739 -12045.6 131.937 232.081 126.275 -13410.7 GPRESSURE: 1773300 592.625 173.245 350.834 155.141 114.549 176.881 188.31 38.4743 -1392.83 PRESSAVG: 1773300 757.559 114.048 203.181 114.048 335.984 -12.8662 182.899 -18.6479 -1146.28 GPRESSAVG: 1773300 766.635 106.862 206.644 115.322 335.152 -18.046 181.415 -17.4474 -1152.46 ENERGY: 1773300 6364.8953 12189.4784 4992.7605 221.5080 -113056.1317 1015.7544 2.2848 0.0000 35046.7324 -53222.7180 307.0577 -88269.4504 -53047.7501 308.2486 -12334.4413 -228.5507 456855.7861 -17.5775 -16.8900 SMD 1773400 -23.5267 -4.90397 -12.2957 0 0 -4.19293 PRESSURE: 1773400 -11960.5 -27.4425 225.579 -27.4425 -11581.1 259.009 202.271 261.773 -13061 GPRESSURE: 1773400 393.501 78.808 41.1209 64.3293 263.532 172.583 147.863 248.335 -1089.67 PRESSAVG: 1773400 691.837 48.792 165.796 48.792 468.99 -15.5083 141.156 -17.4536 -1168.45 GPRESSAVG: 1773400 683.196 47.5767 168.841 52.0248 478.558 -0.967737 126.487 -20.6493 -1164.43 ENERGY: 1773400 6343.9548 12227.4909 5038.1572 241.8169 -113061.4042 1070.6408 2.0521 0.0000 34859.7970 -53277.4945 305.4199 -88137.2915 -53094.4566 307.7673 -12200.8636 -144.2129 456047.5893 -2.5414 -0.8924 SMD 1773500 -23.9596 -4.81092 -12.3958 0 -0 2.69535 PRESSURE: 1773500 -11722.2 -209.83 220.567 -209.83 -11923.5 101.598 193.13 111.29 -13252.5 GPRESSURE: 1773500 660.139 -16.6784 194.143 -0.719049 549.772 23.3779 169.005 178.839 -1006.53 PRESSAVG: 1773500 649.708 67.9319 125.435 67.9319 340.515 10.5821 104.556 19.0178 -1075.23 GPRESSAVG: 1773500 651.948 90.1742 121.013 57.6853 340.294 -0.561231 119.837 29.6784 -1072.42 ENERGY: 1773500 6332.9817 12304.3872 5028.4925 251.4646 -113435.0955 1169.4790 4.2423 0.0000 35003.7186 -53340.3296 306.6808 -88344.0482 -53161.6874 307.7802 -12299.3954 67.7946 454970.1415 -28.3372 -26.7261 SMD 1773600 -23.9187 -4.09773 -12.7673 0 -0 28.4384 PRESSURE: 1773600 -11889.1 186.475 146.583 186.475 -12087.2 -69.9043 118.308 -66.3832 -13089 GPRESSURE: 1773600 736.117 120.129 -101.178 73.1847 532.571 -19.384 154.38 9.09184 -855.531 PRESSAVG: 1773600 774.747 80.1323 235.311 80.1323 395.812 105.162 205.121 114.355 -1063.96 GPRESSAVG: 1773600 775.216 73.9891 238.566 82.4018 391.246 111.347 198.873 115.144 -1064.05 ENERGY: 1773600 6293.3375 12324.6199 5053.4938 251.5358 -113545.1910 1187.0124 3.9331 0.0000 35023.2440 -53408.0145 306.8519 -88431.2585 -53229.5715 308.6215 -12355.1042 137.7192 453975.4588 35.5323 34.1388 SMD 1773700 -23.8866 -3.80643 -12.7957 0 -0 30.3399 PRESSURE: 1773700 -12013.6 156.331 232.348 156.331 -12554.2 161 206.412 160.089 -13175.3 GPRESSURE: 1773700 497.646 71.2734 83.0344 23.6661 156.54 138.939 40.2399 137.592 -1160.88 PRESSAVG: 1773700 781.933 64.3988 85.8244 64.3988 365.843 34.782 60.7404 34.73 -1168.83 GPRESSAVG: 1773700 779.72 63.4957 83.1834 63.0877 366.203 24.3319 62.1559 35.0328 -1177.52 ENERGY: 1773700 6348.2873 12214.5425 5038.9375 233.6650 -113349.0092 1190.0253 4.2010 0.0000 34952.6452 -53366.7053 306.2333 -88319.3505 -53185.1963 307.7371 -12581.0436 -168.8967 454616.5702 -7.0166 -10.5309 SMD 1773800 -23.8775 -3.69449 -12.6569 0 -0 20.6278 PRESSURE: 1773800 -11080.9 -70.5717 142.816 -70.5717 -12424 -25.3366 120.434 -32.1077 -13378.6 GPRESSURE: 1773800 920.866 -26.1969 -12.2209 88.3723 -40.6745 -95.913 -66.4002 48.799 -1356.17 PRESSAVG: 1773800 810.506 54.4594 60.1094 54.4594 331.229 64.8091 34.2454 60.2086 -1117.51 GPRESSAVG: 1773800 806.558 51.6129 66.3545 60.9983 328.863 64.975 41.0167 46.2296 -1119.31 ENERGY: 1773800 6264.2245 12172.6640 5085.3496 259.8584 -113301.6371 1057.6797 2.8772 0.0000 35140.9741 -53318.0096 307.8834 -88458.9837 -53130.6717 308.1254 -12294.5208 -158.6591 455531.4296 8.0762 5.3696 SMD 1773900 -23.478 -3.70806 -12.4471 0 -0 5.98126 PRESSURE: 1773900 -11077.9 79.0651 317.335 79.0651 -12353.4 115.669 297.02 114.069 -13171.7 GPRESSURE: 1773900 1082.59 241.616 245.018 83.3636 143.032 84.1351 151.26 130.985 -891.094 PRESSAVG: 1773900 852.339 115.743 110.747 115.743 372.46 143.382 90.6763 135.79 -1131.45 GPRESSAVG: 1773900 852.569 108.532 104.822 113.509 366.976 149.099 97.0892 142.169 -1130.44 ENERGY: 1773900 6312.0277 12123.1540 5124.1352 233.9760 -113446.2591 1297.9748 3.0799 0.0000 34966.8416 -53385.0699 306.3577 -88351.9115 -53191.7200 307.2809 -12201.0011 111.5091 455479.9199 31.1152 29.7019 SMD 1774000 -23.493 -3.56027 -12.5619 0 -0 13.8883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1774000 -10919.7 243.25 190.223 243.25 -11747.4 17.6638 163.554 13.4777 -12957 GPRESSURE: 1774000 1215.71 130.723 162.036 263.125 602.828 -71.6019 114.075 65.8524 -883.854 PRESSAVG: 1774000 893.733 191.468 106.666 191.468 270.633 98.4661 84.7933 94.0774 -1235.51 GPRESSAVG: 1774000 893.743 193.822 105.875 196.742 275.68 102.998 75.6154 98.6009 -1231.27 TIMING: 1774000 CPU: 41287.1, 0.0232569/step Wall: 41287.1, 0.0232569/step, 27.301 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1774000 6331.2832 12078.7592 5068.0561 234.8088 -113496.5288 1318.2906 3.1578 0.0000 35108.9097 -53353.2634 307.6024 -88462.1731 -53172.3623 306.9528 -11874.6928 311.5604 455733.4051 -23.7142 -20.6166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1774000 WRITING COORDINATES TO DCD FILE AT STEP 1774000 WRITING COORDINATES TO RESTART FILE AT STEP 1774000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1774000 FINISHED WRITING RESTART VELOCITIES SMD 1774100 -23.5328 -3.47011 -12.4373 0 -0 5.16561 PRESSURE: 1774100 -11184.1 470.147 146.633 470.147 -12034.3 153.792 132.59 158.555 -13566.3 GPRESSURE: 1774100 723.97 210.626 68.7638 228.71 26.9296 340.366 210.417 75.3898 -1333.82 PRESSAVG: 1774100 745.96 187.693 64.6411 187.693 358.122 102.691 47.1247 106.516 -1042.42 GPRESSAVG: 1774100 748.17 186.537 65.7788 174.941 358.828 96.4466 47.5997 110.612 -1049.23 ENERGY: 1774100 6378.9461 12130.8002 5071.7521 262.8304 -113520.3286 1271.4716 1.7296 0.0000 35059.0103 -53343.7882 307.1652 -88402.7985 -53155.9398 307.7635 -12261.5561 -194.3055 455654.8757 20.5530 19.2554 SMD 1774200 -23.5956 -3.71442 -12.5051 0 -0 9.80553 PRESSURE: 1774200 -11410 419.053 -13.5307 419.053 -12054.5 423.217 -20.5014 429.982 -13288.3 GPRESSURE: 1774200 566.652 184.979 -123.901 127.012 104.434 243.884 -25.5732 174.358 -1427.15 PRESSAVG: 1774200 728.103 70.6839 72.8923 70.6839 456.217 0.635588 61.9721 4.81093 -1169.54 GPRESSAVG: 1774200 731.345 73.0518 73.8727 78.6303 459.389 1.2763 63.2094 -2.10041 -1165.77 ENERGY: 1774200 6367.3120 12328.7416 5043.5782 263.5938 -113114.4206 996.2796 1.0559 0.0000 34756.5923 -53357.2672 304.5156 -88113.8595 -53174.7127 308.0575 -12250.9407 -252.0202 456493.4838 4.9272 8.3199 SMD 1774300 -23.4742 -3.86425 -12.7142 0 -0 24.2652 PRESSURE: 1774300 -11005.5 164.134 238.585 164.134 -11401.8 82.8687 225.966 78.6299 -12679.1 GPRESSURE: 1774300 1243.09 35.5728 70.5083 10.2782 995.229 60.2986 176.418 -35.757 -645.506 PRESSAVG: 1774300 706.089 136.743 97.3055 136.743 434.81 34.8893 90.379 33.2347 -1139.48 GPRESSAVG: 1774300 706.975 146.4 112.83 133.647 439.011 42.3318 84.3852 35.2835 -1134.5 ENERGY: 1774300 6352.2323 12250.9573 5017.4370 251.8487 -113558.8558 1396.2200 1.9341 0.0000 34973.4203 -53314.8060 306.4154 -88288.2263 -53140.1927 307.8708 -11695.4851 530.9365 455679.9987 0.4735 3.8273 SMD 1774400 -23.4923 -4.04844 -12.6867 0 -0 22.2799 PRESSURE: 1774400 -11597.4 574.471 177.776 574.471 -12284.9 -37.584 161.042 -50.5888 -13915.6 GPRESSURE: 1774400 497.29 488.007 366.327 234.698 118.613 117.164 80.517 -207.136 -1887.6 PRESSAVG: 1774400 791.744 129.99 127.483 129.99 347.596 -4.48966 114.498 -12.3706 -1078.54 GPRESSAVG: 1774400 788.204 123.402 130.91 129.135 342.224 -7.305 121.09 -24.6637 -1079.38 ENERGY: 1774400 6455.3814 12118.5865 5058.1963 236.5962 -113253.0380 1171.8657 1.8463 0.0000 34930.6131 -53279.9524 306.0403 -88210.5655 -53096.7358 307.5377 -12599.2926 -423.8976 456627.2409 20.2663 17.0149 SMD 1774500 -24.0209 -4.18871 -12.5168 0 -0 10.4093 PRESSURE: 1774500 -11076.8 52.265 -132.401 52.265 -11484.3 -8.75215 -151.465 -31.316 -12704.5 GPRESSURE: 1774500 1244.39 43.7676 -43.2596 88.2114 772.45 10.1999 -132.797 17.1862 -611.569 PRESSAVG: 1774500 706.636 183.82 85.747 183.82 508.177 -35.3421 63.6107 -56.7353 -1175.8 GPRESSAVG: 1774500 713.186 179.716 65.9497 197.046 497.475 -30.4617 53.3799 -46.0443 -1175.28 ENERGY: 1774500 6319.2025 12141.9352 5045.7864 244.8508 -113268.5142 1207.5267 2.4262 0.0000 34899.6074 -53407.1791 305.7687 -88306.7865 -53220.3959 307.1640 -11755.2256 468.4249 454865.6090 13.0048 11.7939 SMD 1774600 -23.7841 -3.9331 -12.1408 0 0 -15.7881 PRESSURE: 1774600 -11945.2 386.394 161.7 386.394 -11677.3 166.081 160.002 145.546 -13805.3 GPRESSURE: 1774600 587.823 220.561 63.6023 244.62 274.086 99.0191 214.792 -42.7164 -1538.89 PRESSAVG: 1774600 619.298 203.785 145.428 203.785 486.285 21.4638 134.449 -2.32096 -1201.91 GPRESSAVG: 1774600 614.065 203.133 136.161 200.071 485.212 15.4381 131.891 -6.21316 -1197.37 ENERGY: 1774600 6368.4562 12144.3587 5013.3250 251.9681 -113531.3933 1120.3868 1.6573 0.0000 35221.5338 -53409.7073 308.5892 -88631.2411 -53223.8101 307.8499 -12475.9667 -225.6610 455674.8522 -32.1075 -32.6969 SMD 1774700 -23.4445 -3.74716 -12.3269 0 0 -2.92692 PRESSURE: 1774700 -11507.4 400.27 307.214 400.27 -12215.5 233.569 297.808 212.148 -13829.7 GPRESSURE: 1774700 575.864 342.423 -88.3279 181.731 -99.5118 -13.2983 125.452 12.9732 -1642.12 PRESSAVG: 1774700 642.399 133.232 121.661 133.232 494.31 85.0615 111.453 65.8489 -1117.42 GPRESSAVG: 1774700 644.772 135.477 131.917 124.707 487.46 84.4541 123.163 66.8789 -1120.93 ENERGY: 1774700 6316.4941 12170.5643 5009.6043 235.8963 -113261.4385 964.7892 2.3295 0.0000 35169.8652 -53391.8956 308.1365 -88561.7608 -53202.7947 307.9268 -12517.5333 -388.5890 456567.4494 6.4310 3.7681 SMD 1774800 -23.6708 -4.16834 -12.3168 0 0 -3.69609 PRESSURE: 1774800 -11273.3 106.273 734.556 106.273 -11622.1 -60.9206 723.594 -84.3293 -14043.5 GPRESSURE: 1774800 757.783 -193.939 395.298 -107.559 628.941 -0.887428 424.469 63.0093 -1611.97 PRESSAVG: 1774800 861.417 78.9927 214.281 78.9927 431.864 164.922 205.541 141.429 -1237.47 GPRESSAVG: 1774800 860.099 83.9113 216.832 86.8683 450.266 169.314 198.216 137.759 -1242.53 ENERGY: 1774800 6387.4998 12228.8797 4998.4581 246.7917 -113622.1264 1207.1667 2.9470 0.0000 35220.6269 -53329.7566 308.5812 -88550.3835 -53147.1582 308.2613 -12312.9536 -75.0817 455386.8681 18.6047 22.6119 SMD 1774900 -23.8412 -4.71612 -12.619 0 -0 17.2278 PRESSURE: 1774900 -10927.8 476.406 242.122 476.406 -11408.9 -528.791 234.263 -550.334 -13763.1 GPRESSURE: 1774900 1103.74 35.9525 213.64 337.251 639.337 -313.038 214.549 -307.678 -1309.7 PRESSAVG: 1774900 758.682 155.154 189.391 155.154 430.775 11.1517 183.224 -13.5336 -1287.57 GPRESSAVG: 1774900 759.527 155.951 192.477 149.199 430.681 14.0167 185.659 -2.70802 -1278.51 ENERGY: 1774900 6439.2323 12176.6915 4991.5722 238.4030 -113710.6006 1412.4928 2.4585 0.0000 35134.5898 -53315.1605 307.8274 -88449.7503 -53130.9195 308.7133 -12033.2698 144.4598 454930.7183 -32.7052 -29.4344 SMD 1775000 -23.5445 -4.98571 -12.5818 0 -0 14.5792 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1775000 -11096.4 81.9106 73.5364 81.9106 -11344.4 295.72 63.1751 272.405 -13388.9 GPRESSURE: 1775000 984.719 51.838 128.436 186.412 689.505 333.863 258.552 27.0102 -1141.29 PRESSAVG: 1775000 722.514 68.6132 211.155 68.6132 402.924 15.7093 201.996 -3.78123 -1144.04 GPRESSAVG: 1775000 721.301 61.2584 205.965 77.4715 396.31 7.69739 206.863 -3.73387 -1148.28 TIMING: 1775000 CPU: 41310.5, 0.0233491/step Wall: 41310.5, 0.0233491/step, 27.4027 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1775000 6333.6619 12148.5385 5017.0252 267.7096 -113318.8833 1206.6826 2.2759 0.0000 35140.8670 -53202.1225 307.8824 -88342.9895 -53025.1693 308.6248 -11943.2303 177.6439 454688.4524 -6.2001 -10.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1775000 WRITING COORDINATES TO DCD FILE AT STEP 1775000 WRITING COORDINATES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART VELOCITIES SMD 1775100 -23.1777 -4.54743 -12.2093 0 0 -11.3736 PRESSURE: 1775100 -12236.7 -20.2695 110.079 -20.2695 -12059.6 -15.8644 112.62 -46.3456 -13799.4 GPRESSURE: 1775100 61.5272 10.9834 132.656 42.8732 -69.7916 -67.2739 231.913 -5.14131 -1606.71 PRESSAVG: 1775100 725.531 117.403 225.009 117.403 431.612 58.1998 222.651 31.2381 -1181.51 GPRESSAVG: 1775100 731.798 125.318 222.362 100.322 438.15 60.7966 223.768 24.3358 -1186.01 ENERGY: 1775100 6351.9092 12259.9899 5007.7503 261.3401 -113116.6415 971.0522 3.9902 0.0000 35006.0337 -53254.5758 306.7011 -88260.6096 -53067.9162 307.4176 -12698.5601 -538.3244 455898.5472 -8.1221 -5.3526 SMD 1775200 -23.6618 -4.24538 -12.2263 0 0 -10.2608 PRESSURE: 1775200 -11333.6 -52.3959 453.071 -52.3959 -11772.5 83.6594 447.898 63.7897 -13116.4 GPRESSURE: 1775200 1079.79 -133.345 390.222 -127.047 461.592 189.132 560.574 135.99 -984.708 PRESSAVG: 1775200 699.339 -36.7152 138.949 -36.7152 502.947 9.79436 135.187 -15.0573 -1148.84 GPRESSAVG: 1775200 691.967 -39.6271 145.194 -23.0896 499.611 4.02347 136.18 -8.72642 -1152.46 ENERGY: 1775200 6396.0525 12195.8536 4985.3665 259.1754 -113396.7417 1168.6638 3.1109 0.0000 35147.4187 -53241.1004 307.9398 -88388.5190 -53052.6438 308.2693 -12074.1556 185.5572 454530.4382 17.8143 13.0389 SMD 1775300 -24.2248 -4.87898 -12.1718 0 0 -14.1147 PRESSURE: 1775300 -12000 178.252 120.76 178.252 -11422.5 7.16631 113.798 -6.7753 -13356.6 GPRESSURE: 1775300 681.684 84.3617 48.8623 6.87577 507.165 82.4393 121.14 -77.8169 -945.706 PRESSAVG: 1775300 799.798 16.6265 148.75 16.6265 430.653 37.7669 142.238 22.8605 -1227.05 GPRESSAVG: 1775300 794.949 12.8529 145.186 21.2699 423.112 43.9787 141.214 9.41306 -1221.95 ENERGY: 1775300 6466.2395 12259.1649 5068.8097 243.9079 -113394.8393 1233.5030 2.3693 0.0000 34932.8917 -53187.9532 306.0603 -88120.8449 -53005.2826 308.9869 -12259.6723 81.0473 454916.5868 1.1319 -1.2980 SMD 1775400 -23.8851 -4.58354 -12.4753 0 -0 6.8971 PRESSURE: 1775400 -11668.4 -174.212 113.922 -174.212 -11542.7 182.719 110.283 169.301 -13527.1 GPRESSURE: 1775400 746.007 -26.0851 22.4352 -7.18702 663.792 83.14 48.6999 140.197 -935.847 PRESSAVG: 1775400 665.949 75.8787 93.2567 75.8787 562.913 -2.15874 84.6088 -14.5647 -1248.68 GPRESSAVG: 1775400 669.048 82.138 86.6634 68.3387 570.518 5.8803 79.7074 -9.58549 -1249.52 ENERGY: 1775400 6444.2668 12080.2322 5043.7671 240.8347 -113377.6606 1401.6289 3.0071 0.0000 34966.0208 -53197.9030 306.3505 -88163.9238 -53020.1510 308.4714 -12246.0754 157.9840 454917.3369 -6.6072 -3.3182 SMD 1775500 -23.5836 -4.80727 -12.6507 0 -0 19.0172 PRESSURE: 1775500 -11525.8 130.366 719.345 130.366 -11537.5 30.0948 720.646 5.70186 -14030.1 GPRESSURE: 1775500 350.07 190.761 304.128 28.4127 281.127 217.28 473.412 91.8659 -1662.98 PRESSAVG: 1775500 752.309 82.6475 198.581 82.6475 489.453 6.40824 197.456 -13.9335 -1204.33 GPRESSAVG: 1775500 740.521 85.635 208.989 88.5893 492.266 -13.2723 202.462 -5.44714 -1210.89 ENERGY: 1775500 6457.8679 12218.1648 5022.4224 252.5691 -113369.2652 1079.7641 2.6269 0.0000 35251.6579 -53084.1922 308.8531 -88335.8501 -52898.8935 308.7304 -12364.4754 -343.9275 455709.5985 12.4765 7.2984 SMD 1775600 -23.1425 -4.88869 -12.6944 0 -0 21.9838 PRESSURE: 1775600 -10839.4 -32.746 422.231 -32.746 -11555.9 442.006 424.722 420.749 -13418.2 GPRESSURE: 1775600 774.634 -44.2213 1.60705 -64.2315 334.008 253.792 111.833 282.956 -1419.92 PRESSAVG: 1775600 797.56 101.615 156.075 101.615 477.014 102.236 157.231 80.7621 -1239.38 GPRESSAVG: 1775600 806.732 88.7153 159.828 110.914 470.618 111.249 147.45 72.2475 -1231.76 ENERGY: 1775600 6361.4390 12232.3146 5129.2558 267.8285 -113313.9571 1160.2628 1.8357 0.0000 35041.3078 -53119.7128 307.0101 -88161.0206 -52939.1775 309.2202 -11937.8286 -103.7588 455815.8317 11.7301 15.1957 SMD 1775700 -23.4878 -4.93632 -12.596 0 -0 15.0741 PRESSURE: 1775700 -11369.8 86.7551 176.231 86.7551 -11173.9 178.713 169.806 165.658 -13063.6 GPRESSURE: 1775700 586.361 57.3197 12.4293 -8.50839 815.45 147.854 -36.7802 46.2596 -1000.37 PRESSAVG: 1775700 748.066 22.1125 201.106 22.1125 440.856 27.3994 200.81 8.66107 -1184.02 GPRESSAVG: 1775700 756.573 40.7352 197.904 7.86691 444.696 39.222 195.821 6.88948 -1182.1 ENERGY: 1775700 6328.0601 12220.4864 5109.9255 258.7316 -113380.9340 1103.8012 1.0700 0.0000 35205.0471 -53153.8121 308.4447 -88358.8592 -52960.9030 308.9658 -11869.1160 133.8127 454915.0092 1.6346 6.3897 SMD 1775800 -23.5535 -4.1211 -12.1546 0 0 -15.6616 PRESSURE: 1775800 -11068.5 204.502 111.699 204.502 -11758.8 -137.317 97.2619 -151.254 -12898 GPRESSURE: 1775800 805.892 66.8771 144.365 -25.3637 369.491 -152.73 206.145 -164.445 -1168.63 PRESSAVG: 1775800 731.188 35.1378 118.987 35.1378 436.012 19.2384 107.849 3.53586 -1137.94 GPRESSAVG: 1775800 725.506 25.1547 113.668 37.2377 437.462 7.17853 110.103 6.74366 -1138.48 ENERGY: 1775800 6366.0056 12218.5025 5104.3964 277.8509 -113464.3957 1126.0720 0.9936 0.0000 35173.8555 -53196.7193 308.1714 -88370.5748 -53010.8988 309.2338 -11908.4333 2.2518 454724.4916 9.7540 8.1617 SMD 1775900 -23.8902 -4.13151 -12.2355 0 0 -10.107 PRESSURE: 1775900 -11319.7 -260.727 97.474 -260.727 -12122.8 38.1554 76.1501 32.9969 -13231.4 GPRESSURE: 1775900 772.621 -12.0688 4.90962 -35.9466 318.869 245.85 9.83622 58.9377 -1057.24 PRESSAVG: 1775900 765.157 43.6638 121.47 43.6638 393.005 -24.5647 102.311 -33.942 -1141.03 GPRESSAVG: 1775900 766.843 47.9984 126.655 46.7832 394.962 -18.2911 115.897 -28.1618 -1141.59 ENERGY: 1775900 6478.3766 12160.3230 5063.8026 242.1731 -113500.6411 1132.2716 1.3179 0.0000 35281.2129 -53141.1634 309.1120 -88422.3763 -52959.3459 308.4077 -12224.6247 11.4170 455486.4663 5.7118 6.7367 SMD 1776000 -23.9542 -4.4003 -12.1709 0 0 -14.6673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1776000 -11686.7 -54.8466 252.971 -54.8466 -11898.9 -74.4594 237.466 -80.5354 -14029.6 GPRESSURE: 1776000 683.568 168.174 34.1367 -46.712 335.489 -213.222 14.4919 81.2501 -1531.16 PRESSAVG: 1776000 710.982 -17.355 153.441 -17.355 387.286 101.069 139.698 96.1671 -1171.42 GPRESSAVG: 1776000 711.157 -13.3917 151.219 -14.9778 382.363 96.6127 130.052 84.6203 -1163.34 TIMING: 1776000 CPU: 41333.9, 0.0234659/step Wall: 41333.9, 0.0234659/step, 27.5333 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1776000 6463.8826 12258.8552 5040.2865 260.7709 -113255.8135 1238.9817 0.8574 0.0000 34834.6214 -53157.5578 305.1993 -87992.1792 -52978.5116 308.4522 -12538.3933 -170.7015 456211.0696 -24.3833 -23.2750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1776000 WRITING COORDINATES TO DCD FILE AT STEP 1776000 WRITING COORDINATES TO RESTART FILE AT STEP 1776000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1776000 FINISHED WRITING RESTART VELOCITIES SMD 1776100 -23.2911 -4.92663 -12.1313 0 0 -17.4894 PRESSURE: 1776100 -11535 313.601 -96.4176 313.601 -11369.3 65.4625 -108.893 55.9365 -12814.8 GPRESSURE: 1776100 1003.19 122.975 -157.425 82.0947 654.477 -98.3597 84.3611 115.232 -558.149 PRESSAVG: 1776100 737.667 31.0385 73.4282 31.0385 429.629 6.01104 56.0624 -1.0041 -1136.83 GPRESSAVG: 1776100 739.959 16.2001 78.6469 30.6974 428.968 6.14171 56.2221 5.58259 -1149.26 ENERGY: 1776100 6313.2034 12251.6591 5071.9592 247.6682 -113585.7948 1205.7115 1.4968 0.0000 35291.0811 -53203.0155 309.1985 -88494.0967 -53019.6095 308.4392 -11906.3822 366.5050 455988.2611 10.1552 6.5542 SMD 1776200 -23.2677 -5.12803 -12.3728 0 0 -0.776726 PRESSURE: 1776200 -12208.8 193.454 316.198 193.454 -11839.9 -48.2992 306.807 -61.7879 -13587.7 GPRESSURE: 1776200 404.435 213.42 207.746 -42.0437 55.5904 -54.1218 277.562 -115.756 -1309.33 PRESSAVG: 1776200 720.168 117.111 322.61 117.111 459.154 33.4219 311.478 22.4989 -1161.41 GPRESSAVG: 1776200 723.358 120.328 308.537 111.009 454.61 33.8257 312.317 27.5957 -1156.42 ENERGY: 1776200 6382.7872 12189.7605 5050.0466 276.4911 -113641.8567 1195.5999 2.6991 0.0000 35314.1781 -53230.2942 309.4009 -88544.4723 -53037.4119 309.7973 -12545.4672 -283.1007 456572.8176 5.9696 7.1826 LDB: ============= START OF LOAD BALANCING ============== 41383 LDB: ============== END OF LOAD BALANCING =============== 41383 SMD 1776300 -23.3263 -5.20903 -12.6032 0 -0 15.1584 PRESSURE: 1776300 -11676.4 427.872 487.641 427.872 -11503.8 -42.0113 477.33 -59.5674 -13128.5 GPRESSURE: 1776300 517.652 467.195 157.709 120.096 446.719 32.0129 82.8113 -107.907 -1216.57 PRESSAVG: 1776300 687 24.7849 227.473 24.7849 502.259 -43.5047 216.095 -61.6318 -1142.65 GPRESSAVG: 1776300 680.292 20.3862 232.954 32.7894 501.061 -52.9953 215.122 -65.3155 -1141.46 ENERGY: 1776300 6317.3568 12323.1018 5053.7920 245.3681 -113534.2425 1142.6209 2.4131 0.0000 35270.0162 -53179.5735 309.0139 -88449.5897 -52987.0905 309.3554 -12102.9039 -84.0673 455815.5976 15.5359 13.2982 LDB: ============= START OF LOAD BALANCING ============== 41385.3 LDB: TIME 41385.3 LOAD: AVG 1.54405 MAX 1.59542 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26161 LDB: TIME 41385.3 LOAD: AVG 1.54405 MAX 1.59542 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26161 LDB: ============== END OF LOAD BALANCING =============== 41385.3 SMD 1776400 -23.7027 -4.75003 -12.567 0 -0 12.5752 PRESSURE: 1776400 -11923.8 265.504 52.277 265.504 -12131.6 7.31633 34.727 -24.7771 -13890.2 GPRESSURE: 1776400 155.333 63.9911 25.8862 141.05 202.605 -5.86614 85.736 77.0343 -1724.92 PRESSAVG: 1776400 669.772 19.0154 224.725 19.0154 507.93 47.416 212.933 22.1513 -1173.22 GPRESSAVG: 1776400 677.401 31.8239 219.5 -0.902143 518.373 49.7375 215.94 19.1408 -1179.98 ENERGY: 1776400 6501.6638 12250.7270 5093.8451 253.9219 -113906.8461 1423.9704 5.3594 0.0000 35224.4131 -53152.9454 308.6144 -88377.3585 -52972.1501 309.0022 -12648.5725 -455.6601 455020.7763 1.4928 5.2647 SMD 1776500 -23.8739 -4.18011 -12.3951 0 -0 0.562859 PRESSURE: 1776500 -10948.9 -56.0709 131.084 -56.0709 -11147.5 -410.672 127.893 -437.849 -12528 GPRESSURE: 1776500 1253.51 60.132 -129.695 -14.6081 772.496 -507.133 125.305 -441.932 -258.981 PRESSAVG: 1776500 660.727 -4.50285 216.633 -4.50285 560.599 -4.96469 205.344 -39.9876 -1264.08 GPRESSAVG: 1776500 666.983 -4.57752 221.477 5.60994 563.284 5.15343 207.681 -31.9321 -1260.1 ENERGY: 1776500 6390.2516 12258.9937 5074.6492 257.2050 -114107.1664 1828.4800 4.3875 0.0000 35178.1075 -53115.0920 308.2087 -88293.1995 -52939.4620 310.0399 -11541.4549 589.0094 454451.0461 -14.2527 -9.9452 SMD 1776600 -23.8583 -3.92655 -12.0809 0 0 -21.3402 PRESSURE: 1776600 -11393.9 -121.204 212.672 -121.204 -11716.3 -151.98 211.875 -171.5 -13327.7 GPRESSURE: 1776600 992.219 10.3983 70.6908 -47.946 307.522 -183.314 239.072 -141.361 -1146.91 PRESSAVG: 1776600 750.869 -0.48868 226.791 -0.488681 480.822 -35.6365 226.575 -58.8862 -1290.18 GPRESSAVG: 1776600 746.135 -6.51473 217.48 8.95388 475.546 -40.1393 231.497 -55.2367 -1286.46 ENERGY: 1776600 6433.5312 12313.5119 5074.7592 251.0863 -113365.6748 1105.6677 5.3203 0.0000 35119.1241 -53062.6742 307.6919 -88181.7982 -52883.2148 309.1108 -12145.9438 50.9437 456202.6654 -19.4956 -21.5917 SMD 1776700 -24.0951 -4.07009 -12.0685 0 0 -22.266 PRESSURE: 1776700 -12466 62.5961 642.774 62.5961 -12358.8 -152.595 636.492 -165.177 -14405.7 GPRESSURE: 1776700 341.305 -77.6407 278.437 -110.923 -173.579 -87.4798 471.905 -46.9776 -1844.08 PRESSAVG: 1776700 816.004 32.5473 269.904 32.5473 454.692 -18.6982 265.792 -35.4329 -1257.03 GPRESSAVG: 1776700 815.374 26.7944 277.806 29.3412 458.705 -17 259.504 -40.8103 -1256.9 ENERGY: 1776700 6435.4950 12288.9798 5136.4965 262.7999 -113631.0305 1255.0786 3.6010 0.0000 35178.3593 -53070.2203 308.2109 -88248.5797 -52884.3886 309.3649 -13076.8159 -558.7845 456182.5580 4.5545 5.7263 SMD 1776800 -24.3145 -4.2028 -12.0579 0 0 -23.0755 PRESSURE: 1776800 -11406.4 191.548 454.429 191.548 -11242.6 -16.1285 451.931 -28.9713 -13289.5 GPRESSURE: 1776800 1212.82 91.857 225.352 238.499 1134.79 129.515 333.217 37.5179 -613.271 PRESSAVG: 1776800 878.727 37.8487 322.901 37.8487 406.223 55.561 316.66 42.0892 -1291.22 GPRESSAVG: 1776800 872.243 37.7639 320.918 35.3446 398.828 64.6862 322.511 40.7117 -1284.78 ENERGY: 1776800 6399.4557 12226.6814 5154.3892 272.1579 -113806.9235 1529.2595 2.6999 0.0000 35218.4924 -53003.7876 308.5625 -88222.2800 -52820.4048 310.1490 -11979.4745 578.1140 454950.1580 -2.0885 -4.5682 SMD 1776900 -24.0636 -4.25765 -12.3208 0 0 -4.87821 PRESSURE: 1776900 -11122.3 65.4143 469.041 65.4143 -11443.8 202.254 468.332 181.998 -13825.7 GPRESSURE: 1776900 1092.31 185.125 180.639 229.723 634.114 19.5668 313.408 194.055 -1516.69 PRESSAVG: 1776900 820.799 -19.8115 287.064 -19.8115 500.506 94.0399 284.855 77.5851 -1323.22 GPRESSAVG: 1776900 812.984 -9.31641 282.522 -14.2891 499.042 83.4156 284.425 78.9054 -1332.88 ENERGY: 1776900 6417.9755 12186.1281 5131.8528 253.5734 -113568.4800 1427.5705 3.3971 0.0000 35143.4454 -53004.5371 307.9050 -88147.9825 -52816.7050 309.2852 -12130.6143 69.9125 455537.0535 -0.6373 -6.9505 SMD 1777000 -23.2695 -4.15185 -12.7221 0 -0 22.937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1777000 -10829.6 -84.5026 445.58 -84.5026 -11950.4 174.546 447.682 149.984 -14473.6 GPRESSURE: 1777000 1245.98 34.0172 171.492 49.3874 461.494 216.066 205.218 32.6085 -2182.82 PRESSAVG: 1777000 899.314 63.779 160.057 63.779 538.56 99.2744 158.815 73.8656 -1411.27 GPRESSAVG: 1777000 901.819 64.2203 163.53 61.916 543.532 96.2915 147.552 84.7253 -1407.37 TIMING: 1777000 CPU: 41357.3, 0.0233686/step Wall: 41357.3, 0.0233686/step, 27.4126 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1777000 6540.5096 12306.9273 5049.9142 267.8856 -113463.6957 1294.0899 3.3807 0.0000 35063.8104 -52937.1779 307.2073 -88000.9883 -52750.4212 309.5285 -12417.8603 -158.4477 455579.6257 8.8665 12.6600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1777000 WRITING COORDINATES TO DCD FILE AT STEP 1777000 WRITING COORDINATES TO RESTART FILE AT STEP 1777000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1777000 FINISHED WRITING RESTART VELOCITIES SMD 1777100 -22.7723 -4.5948 -12.7842 0 -0 27.1819 PRESSURE: 1777100 -10906.5 41.2162 255.162 41.2162 -11715 -60.2416 260.512 -81.4112 -13828.5 GPRESSURE: 1777100 1119.32 113.447 292.628 136.493 484.075 -49.269 193.797 -384.83 -1582.65 PRESSAVG: 1777100 936.711 86.9391 300.815 86.9391 515.132 123.577 300.475 98.3675 -1402.46 GPRESSAVG: 1777100 943.082 75.2857 315.305 85.0998 519.739 124.666 293.773 92.0979 -1405.37 ENERGY: 1777100 6425.1599 12220.3854 5078.4180 256.0979 -113570.2087 1292.2011 1.8433 0.0000 35405.2188 -52890.8844 310.1985 -88296.1032 -52696.1855 309.3654 -12149.9923 6.9168 455841.3506 16.4618 19.1497 SMD 1777200 -23.3231 -4.56043 -12.3908 0 0 -0.225031 PRESSURE: 1777200 -11492 -201.699 421.325 -201.699 -11794.2 174.355 417.588 145.635 -13982.1 GPRESSURE: 1777200 524.136 -48.2882 393.776 -40.8955 283.853 -71.0092 415.005 -73.21 -1683.77 PRESSAVG: 1777200 880.355 82.7534 292.462 82.7534 378.981 66.8294 290.494 39.2905 -1232.19 GPRESSAVG: 1777200 876.41 84.0604 280.365 81.7387 366.972 73.1006 305.654 21.6377 -1220.6 ENERGY: 1777200 6445.3151 12260.2423 5135.7217 248.1745 -113517.7330 1243.3752 2.6088 0.0000 35302.5307 -52879.7648 309.2988 -88182.2954 -52692.4575 310.3665 -12422.7574 -291.9261 455939.9258 9.0490 7.5929 SMD 1777300 -23.7374 -4.04642 -12.6291 0 -0 16.2663 PRESSURE: 1777300 -11147.3 198.685 9.03748 198.685 -11291.1 72.578 15.0795 38.4188 -13340.1 GPRESSURE: 1777300 1099.29 260.771 -86.6413 94.1616 857.323 118.185 29.8636 -26.8065 -847.914 PRESSAVG: 1777300 779.797 20.6548 257.311 20.6548 439.144 -33.0561 257.941 -64.7723 -1208.13 GPRESSAVG: 1777300 787.665 28.5656 257.61 12.3528 444.18 -34.0804 257.225 -49.041 -1213.64 ENERGY: 1777300 6493.8223 12252.1392 5126.4374 257.4956 -113573.4375 1298.5773 4.7799 0.0000 35272.6417 -52867.5441 309.0369 -88140.1858 -52680.5860 309.8617 -11926.1748 369.5652 455831.2630 3.6042 6.0701 SMD 1777400 -23.9093 -3.79861 -12.1664 0 0 -15.9531 PRESSURE: 1777400 -11980.3 104.794 528.41 104.794 -11663.5 -30.7011 527.118 -67.6205 -13759.1 GPRESSURE: 1777400 238.191 188.711 233.174 30.8333 481.95 193.436 186.298 -67.3656 -1474.11 PRESSAVG: 1777400 743.143 57.3676 194.428 57.3676 494.757 34.6245 197.532 0.25688 -1286.73 GPRESSAVG: 1777400 737.657 51.6298 198.134 70.8097 498.551 34.9362 192.076 -3.48448 -1294.42 ENERGY: 1777400 6445.6599 12265.7937 5135.8671 258.4821 -113711.0540 1344.6189 4.8948 0.0000 35392.5873 -52863.1501 310.0878 -88255.7374 -52678.0302 309.8012 -12467.6188 -251.3220 454753.3702 -16.2749 -19.4038 SMD 1777500 -24.0659 -3.22266 -12.1332 0 0 -18.3285 PRESSURE: 1777500 -11484.2 -245.717 338.396 -245.717 -12328.6 19.3128 341.893 -6.99168 -13182.6 GPRESSURE: 1777500 534.615 41.1796 121.351 -45.5065 92.2701 -113.377 105.199 -190.749 -1250.19 PRESSAVG: 1777500 647.519 34.22 208.343 34.22 587.212 42.8093 205.632 13.3679 -1104.04 GPRESSAVG: 1777500 645.515 29.9754 210.808 33.0201 592.636 42.3262 206.124 14.5378 -1115.87 ENERGY: 1777500 6430.6575 12362.2639 5157.0999 255.4690 -113282.8847 1058.7728 3.8853 0.0000 35222.9417 -52791.7945 308.6015 -88014.7363 -52605.9792 310.0178 -12331.7763 -207.7675 456010.2246 43.5629 40.7609 SMD 1777600 -24.2757 -2.85678 -12.1967 0 0 -13.9873 PRESSURE: 1777600 -10984 92.9731 191.287 92.9731 -11710.7 -79.6177 191.435 -107.507 -13621 GPRESSURE: 1777600 769.668 68.3432 149.964 242.51 548.259 -43.109 125.699 -27.586 -1635.94 PRESSAVG: 1777600 745.531 -0.81577 120.589 -0.81577 494.208 49.9467 124.041 24.8832 -1211.99 GPRESSAVG: 1777600 754.15 14.553 121.601 -1.44141 485.827 54.4026 124.097 18.9522 -1204.31 ENERGY: 1777600 6378.6127 12359.6957 5096.0583 247.1032 -113471.7589 1205.4102 3.4042 0.0000 35444.7240 -52736.7506 310.5446 -88181.4746 -52550.7045 310.6000 -12105.2105 -106.0051 456186.7294 9.2498 11.8883 SMD 1777700 -24.5005 -2.9452 -12.3636 0 0 -2.45716 PRESSURE: 1777700 -11522.7 257.141 526.42 257.141 -11924.5 -75.9658 519.229 -93.3875 -13304.5 GPRESSURE: 1777700 644.342 157.215 158.023 301.381 -58.0097 -166.045 587.919 -104.622 -1327.98 PRESSAVG: 1777700 687.47 35.9661 257.47 35.9661 481.381 45.64 251.649 24.2764 -1211.64 GPRESSAVG: 1777700 694.385 28.0567 246.101 31.7564 465.962 34.848 260.395 29.2618 -1201.27 ENERGY: 1777700 6545.2927 12283.3421 5108.7329 244.0857 -113210.8144 994.6607 2.2775 0.0000 35240.4883 -52791.9345 308.7552 -88032.4228 -52616.3037 310.6112 -12250.5811 -247.2168 456991.7300 -14.2613 -13.6412 SMD 1777800 -24.3289 -2.97168 -12.5353 0 -0 9.39929 PRESSURE: 1777800 -10838.4 -61.3636 91.4031 -61.3636 -11685.3 -95.0115 84.5512 -114.832 -13205.9 GPRESSURE: 1777800 1336.84 54.3935 9.15565 -47.3561 637.025 -97.8799 148.344 -86.886 -997.463 PRESSAVG: 1777800 913.281 140.967 123.333 140.967 444.9 -4.07136 115.615 -21.6268 -1256.94 GPRESSAVG: 1777800 896.821 141.638 140.43 150.142 469.214 8.36788 112.539 -17.3905 -1252.2 ENERGY: 1777800 6459.9959 12250.1689 5049.2041 246.5422 -113400.6490 1227.4981 2.3454 0.0000 35382.1562 -52782.7382 309.9964 -88164.8944 -52600.3127 310.2081 -11909.8650 325.4667 456915.9879 33.7478 37.9443 SMD 1777900 -23.8826 -3.25261 -13.2763 0 -0 60.8171 PRESSURE: 1777900 -11596.9 -13.0539 709.548 -13.0539 -11616.2 496.317 698.518 475.534 -13730.8 GPRESSURE: 1777900 686.342 55.4672 358.632 185.522 497.27 208.714 656.405 237.98 -1541.94 PRESSAVG: 1777900 767.704 -23.3554 131.365 -23.3554 332.357 13.4924 120.02 -3.17461 -1252.36 GPRESSAVG: 1777900 769.966 -34.6193 122.503 -26.7926 337.805 6.80359 118.539 -7.67808 -1256.31 ENERGY: 1777900 6379.7450 12338.0696 5089.6180 259.3863 -113426.1086 1158.2028 2.8472 0.0000 35325.2493 -52872.9906 309.4979 -88198.2399 -52683.3382 309.9058 -12314.6323 -119.4421 455941.5959 -50.7672 -49.5137 SMD 1778000 -23.7633 -3.89053 -13.4238 0 -0 70.9907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1778000 -11796.6 7.31767 328.229 7.31767 -11816.2 -108.549 329.286 -126.906 -13405 GPRESSURE: 1778000 614.467 -5.62712 331.71 -50.6665 379.777 -50.2395 216.407 -16.1595 -1125.51 PRESSAVG: 1778000 748.679 9.89398 160.465 9.89398 592.336 48.0606 154.497 26.6685 -1195.08 GPRESSAVG: 1778000 753.24 17.9537 167.226 10.2273 578.451 46.1501 150.059 23.5922 -1192.83 TIMING: 1778000 CPU: 41380.6, 0.0233145/step Wall: 41380.6, 0.0233145/step, 27.3428 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1778000 6466.4906 12274.5204 5082.3384 228.3393 -113302.6504 1044.7144 2.1374 0.0000 35339.3692 -52864.7407 309.6216 -88204.1099 -52677.0678 309.8395 -12339.2721 -43.7564 455439.8628 48.6444 46.2862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1778000 WRITING COORDINATES TO DCD FILE AT STEP 1778000 WRITING COORDINATES TO RESTART FILE AT STEP 1778000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1778000 FINISHED WRITING RESTART VELOCITIES SMD 1778100 -24.2639 -3.82377 -13.2365 0 -0 57.9083 PRESSURE: 1778100 -11424.6 136.75 500.797 136.75 -11541.6 -139.755 516.49 -147.934 -13968.3 GPRESSURE: 1778100 928.743 13.0888 263.202 -30.3644 453.66 -109.353 344.428 59.9081 -1349.89 PRESSAVG: 1778100 703.721 29.8258 262.715 29.8258 471.109 46.6967 271.679 31.2038 -1165.52 GPRESSAVG: 1778100 700.067 35.0556 251.649 21.5217 470.907 48.4989 266.226 37.244 -1170.81 ENERGY: 1778100 6454.1040 12346.5187 5091.6352 251.1010 -113480.8674 1166.7916 1.9751 0.0000 35267.5897 -52901.1521 308.9927 -88168.7418 -52710.3383 309.6637 -12311.4884 10.8384 454973.9132 3.1024 0.0538 SMD 1778200 -24.4875 -3.84332 -12.9709 0 -0 39.3866 PRESSURE: 1778200 -11954.9 136.802 362.581 136.802 -11950.4 26.8733 370.008 21.5675 -13683.6 GPRESSURE: 1778200 521.424 245.386 46.0747 -0.344656 296.714 90.8956 313.75 201.775 -1451.27 PRESSAVG: 1778200 743.5 37.5138 157.067 37.5138 452.173 109.022 166.102 104.39 -1192.01 GPRESSAVG: 1778200 742.771 35.2561 160.635 54.8242 453.263 111.616 175.265 108.154 -1191.97 ENERGY: 1778200 6385.6114 12297.9498 5077.6987 266.2099 -113312.4213 1003.6125 1.2202 0.0000 35203.3045 -53076.8143 308.4295 -88280.1188 -52888.7347 309.4374 -12529.6118 -211.0453 455289.7440 1.2203 1.3541 SMD 1778300 -24.7005 -3.79639 -12.9335 0 -0 36.7171 PRESSURE: 1778300 -11904.3 281.575 311.93 281.575 -11893.8 94.8341 312.418 89.2949 -13645.4 GPRESSURE: 1778300 495.621 32.401 114.679 48.1264 126.407 -65.3777 173.736 39.7652 -1280.89 PRESSAVG: 1778300 651.642 59.1259 213.917 59.1259 496.55 30.1101 218.627 24.4524 -1133.31 GPRESSAVG: 1778300 651.653 60.5464 217.567 39.0584 498.7 31.9087 209.324 19.4684 -1134.14 ENERGY: 1778300 6426.8704 12208.8702 5021.7115 260.4689 -113335.1044 1161.0529 1.5814 0.0000 35290.4925 -52964.0567 309.1933 -88254.5491 -52778.7023 309.1910 -12481.1748 -219.6208 455040.0550 4.9592 5.4044 SMD 1778400 -24.8223 -3.84147 -12.446 0 -0 2.77601 PRESSURE: 1778400 -11668.7 260.623 401.525 260.623 -11455.7 49.4277 399.19 41.2571 -13485.6 GPRESSURE: 1778400 813.914 77.7861 221.38 176.708 344.698 -85.3143 161.579 116.347 -971.694 PRESSAVG: 1778400 667.409 62.3871 281.562 62.3871 492.305 68.6954 278.334 59.5261 -1091.76 GPRESSAVG: 1778400 674.683 55.3558 271.883 69.195 482.345 56.2097 283.551 57.4248 -1095.76 ENERGY: 1778400 6442.2916 12183.0164 5076.4016 243.4128 -113391.3460 1084.7577 1.0645 0.0000 35429.8619 -52930.5395 310.4144 -88360.4013 -52744.8988 310.0029 -12203.3528 62.3059 455694.2337 22.6526 20.4231 SMD 1778500 -24.3514 -3.76227 -12.3261 0 0 -5.62401 PRESSURE: 1778500 -11320.3 148.247 321.329 148.247 -11390 9.38531 318.499 5.39093 -12594.1 GPRESSURE: 1778500 904.498 8.11815 183.814 -57.8876 645.976 85.6527 139.186 215.661 -522.632 PRESSAVG: 1778500 603.416 58.6952 186.111 58.6952 562.506 178.149 186.857 172.945 -1183.3 GPRESSAVG: 1778500 600.113 72.0886 195.123 59.8498 567.907 187.008 194.468 179.769 -1174.48 ENERGY: 1778500 6418.9507 12436.7377 5072.5394 253.2494 -113440.7813 1249.7171 1.0647 0.0000 35145.6644 -52862.8580 307.9245 -88008.5224 -52677.0599 309.4852 -11768.1606 342.6140 455525.9746 -5.7931 -2.1532 SMD 1778600 -23.8594 -4.15616 -12.2457 0 0 -11.2748 PRESSURE: 1778600 -11498.8 36.55 210.966 36.55 -11429.2 152.28 214.875 131.21 -12754.3 GPRESSURE: 1778600 720.007 -128.44 79.0721 -104.468 686.43 168.333 123.276 171.017 -749.799 PRESSAVG: 1778600 596.143 70.1178 143.301 70.1178 415.317 81.3175 144.757 70.6967 -1153.53 GPRESSAVG: 1778600 592.047 65.0028 134.529 69.7729 416.086 84.8563 157.821 71.1847 -1164.02 ENERGY: 1778600 6358.7445 12258.3414 5067.7514 252.1538 -113473.5952 1235.6593 1.6046 0.0000 35353.3081 -52946.0322 309.7437 -88299.3403 -52759.6296 310.1198 -11894.1276 218.8792 455796.8984 -47.3577 -51.9625 SMD 1778700 -23.5346 -4.44764 -12.6636 0 -0 17.6868 PRESSURE: 1778700 -12218.6 184.683 158.909 184.683 -11760.1 589.645 154.149 569.052 -13729.6 GPRESSURE: 1778700 147.276 115.326 77.9455 141.046 169.365 451.137 9.64198 510.778 -1650.63 PRESSAVG: 1778700 675.176 138.878 83.5328 138.878 478.959 229.2 83.1441 208.784 -1130.89 GPRESSAVG: 1778700 673.268 132.841 98.5574 132.558 479.979 219.506 58.0421 197.397 -1132.81 ENERGY: 1778700 6441.9406 12277.1833 5046.2249 247.5831 -113277.0762 1094.0278 2.1158 0.0000 35136.4538 -53031.5469 307.8438 -88168.0007 -52841.1577 309.3908 -12569.4029 -444.6617 456697.7660 7.7491 6.8111 SMD 1778800 -23.7682 -4.78679 -13.1515 0 -0 51.5171 PRESSURE: 1778800 -11433.7 70.7457 567.237 70.7457 -11318 -30.3812 557.45 -50.3643 -13484.3 GPRESSURE: 1778800 955.898 58.5241 567.479 104.34 419.376 56.3846 305.349 192.649 -1201.92 PRESSAVG: 1778800 669.204 64.0939 218.712 64.0939 461.34 142.875 210.96 125.425 -1128.33 GPRESSAVG: 1778800 679.262 63.0756 214.234 75.4762 450.407 138.529 232.083 127.24 -1121.6 ENERGY: 1778800 6466.9982 12193.5517 5043.1086 252.1487 -113351.8932 1174.2873 2.4364 0.0000 35188.5646 -53030.7977 308.3003 -88219.3623 -52849.3908 309.4623 -12078.6586 57.7852 456250.9750 0.7390 2.6914 SMD 1778900 -23.7291 -5.51339 -12.6172 0 -0 14.3252 PRESSURE: 1778900 -11339.8 325.641 58.015 325.641 -11290.4 49.2066 48.1919 27.1177 -12984.6 GPRESSURE: 1778900 700.881 150.822 40.6645 337.265 479.052 133.889 185.617 139.101 -986.048 PRESSAVG: 1778900 662.367 125.411 203.783 125.411 448.781 155.823 195.714 134.903 -1192.04 GPRESSAVG: 1778900 653.148 122.646 211.64 124.44 453.057 157.218 188.961 140.276 -1194.41 ENERGY: 1778900 6326.0210 12261.2193 5051.2808 234.9024 -113538.5123 1310.3045 1.7020 0.0000 35297.0522 -53056.0301 309.2508 -88353.0823 -52872.7823 309.0176 -11871.5813 64.6284 455504.9552 -26.9646 -29.4020 SMD 1779000 -23.5861 -5.19062 -13.0436 0 -0 43.8824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1779000 -11829.5 369.404 66.9504 369.404 -11694.3 63.989 46.4117 49.8568 -13291.1 GPRESSURE: 1779000 366.214 454.635 155.086 350.426 325.937 155.87 437.963 43.9405 -1088.05 PRESSAVG: 1779000 616.499 82.7005 128.253 82.7005 518.124 150.567 114.618 129.935 -1195.91 GPRESSAVG: 1779000 617.129 90.8535 125.154 77.9776 528.831 163.272 113.461 132.132 -1192.8 TIMING: 1779000 CPU: 41403.9, 0.0232552/step Wall: 41403.9, 0.0232552/step, 27.2667 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1779000 6344.5962 12266.6837 5092.0973 246.7784 -113374.9150 1125.5246 2.2154 0.0000 35189.3028 -53107.7167 308.3068 -88297.0195 -52917.9555 308.8817 -12271.6258 -131.9678 455676.1815 -20.4300 -15.6138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1779000 WRITING COORDINATES TO DCD FILE AT STEP 1779000 WRITING COORDINATES TO RESTART FILE AT STEP 1779000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1779000 FINISHED WRITING RESTART VELOCITIES SMD 1779100 -23.6795 -5.02133 -12.9349 0 -0 36.2623 PRESSURE: 1779100 -11614.6 -56.1956 153.295 -56.1956 -11581.7 548.565 129.585 540.679 -13883.8 GPRESSURE: 1779100 398.457 16.3252 117.065 19.523 315.751 275.337 71.3541 340.563 -1555.43 PRESSAVG: 1779100 709.363 119.457 108.376 119.457 480.609 176.258 81.2719 160.955 -1156.67 GPRESSAVG: 1779100 717.521 113.386 106.378 120.836 471.586 164.939 68.5682 150.795 -1154.28 ENERGY: 1779100 6426.6658 12249.0876 5027.4748 243.5864 -113417.5891 1131.3431 2.2968 0.0000 35189.1145 -53148.0200 308.3051 -88337.1346 -52957.9697 309.4378 -12360.0176 -280.4066 455389.3669 11.1012 11.6091 SMD 1779200 -23.442 -4.93135 -12.6006 0 -0 12.963 PRESSURE: 1779200 -11526.9 54.9611 -14.1605 54.9611 -12182.4 481.45 -33.9666 471.334 -13581.8 GPRESSURE: 1779200 711.399 127.428 -91.7613 45.7421 112.817 120.197 -100.126 348.41 -1453.34 PRESSAVG: 1779200 672.396 -41.4794 96.7375 -41.4794 468.196 150.307 72.8083 140.178 -1225.45 GPRESSAVG: 1779200 668.236 -47.4013 90.5509 -57.6999 473.785 144.29 83.4751 143.715 -1231.57 ENERGY: 1779200 6502.1351 12105.9134 5041.6466 241.6136 -113292.0588 1085.7450 1.4568 0.0000 35113.3002 -53200.2481 307.6409 -88313.5483 -53018.8451 308.4204 -12430.3672 -209.7090 456973.3249 -28.2856 -29.8496 SMD 1779300 -23.5355 -4.75109 -11.5133 0 0 -62.6505 PRESSURE: 1779300 -11893 165.466 180.189 165.466 -11736.2 400.62 161.71 386.831 -13200.5 GPRESSURE: 1779300 562.278 284.699 148.099 306.971 551.774 114.224 74.7991 179.549 -960.766 PRESSAVG: 1779300 661.137 94.7414 153.745 94.7414 531.586 85.055 134.923 71.4392 -1135.24 GPRESSAVG: 1779300 656.643 103.906 155.338 96.6605 528.059 99.3547 138.828 68.0381 -1136.36 ENERGY: 1779300 6403.1563 12213.9759 5028.2991 234.9846 -113535.3222 1402.7530 1.9450 0.0000 35041.2380 -53208.9704 307.0095 -88250.2084 -53019.2270 308.6969 -12276.5279 51.0952 456608.0567 19.1613 16.1126 SMD 1779400 -23.2801 -5.21287 -11.7018 0 0 -49.6224 PRESSURE: 1779400 -11415.8 138.537 132.863 138.537 -11880.1 169.926 104.497 157.316 -13531.8 GPRESSURE: 1779400 552.106 27.6266 57.798 12.1031 382.241 -31.3877 189.789 54.7622 -1347.17 PRESSAVG: 1779400 722.327 66.7721 93.5835 66.7721 503.325 123.905 73.8565 107.083 -1231.55 GPRESSAVG: 1779400 720.029 64.4159 98.5694 71.8786 503.336 114.496 72.3834 110.308 -1228.29 ENERGY: 1779400 6432.6397 12258.4459 5023.9133 263.0458 -113481.9341 1348.6643 4.6589 0.0000 34924.5195 -53226.0467 305.9869 -88150.5662 -53047.6372 307.6091 -12275.9055 -137.6073 457323.7246 -1.9666 -1.6402 SMD 1779500 -22.9384 -5.24607 -11.7663 0 0 -45.2093 PRESSURE: 1779500 -10915.3 475.63 242.682 475.63 -10483.3 122.959 216.799 114.604 -12994.4 GPRESSURE: 1779500 1335.24 20.4213 151.071 32.7812 1514.7 72.7994 162.964 30.783 -933.288 PRESSAVG: 1779500 681.613 78.3847 80.1723 78.3847 561.92 -59.335 50.6729 -66.6957 -1276.43 GPRESSAVG: 1779500 680.778 71.607 78.3003 88.6337 560.015 -54.5486 41.8014 -69.7198 -1273.94 ENERGY: 1779500 6348.6773 12309.9484 5038.6197 240.0958 -113811.6059 1473.9413 6.0445 0.0000 35151.9504 -53242.3285 307.9795 -88394.2789 -53052.1431 307.9324 -11464.3262 638.8818 455321.1621 -10.9672 -11.0494 SMD 1779600 -22.5182 -5.01162 -12.0341 0 0 -26.6755 PRESSURE: 1779600 -11654.8 193.655 89.6325 193.655 -11689.1 138.984 69.7476 134.332 -13446.2 GPRESSURE: 1779600 703.134 88.4339 81.6958 115.477 271.602 4.81628 184.218 222.583 -1433.2 PRESSAVG: 1779600 671.89 96.1956 127.048 96.1956 543.355 37.5841 102.393 27.5881 -1267.08 GPRESSAVG: 1779600 681.161 103.133 121.873 93.0051 539.743 40.3369 101.951 35.1141 -1267.82 ENERGY: 1779600 6446.0396 12263.2038 5008.1577 265.6482 -113478.2445 1142.5921 4.7358 0.0000 35110.1971 -53237.6702 307.6137 -88347.8673 -53047.6394 308.6282 -12263.3539 -152.8208 456235.6478 -17.2799 -15.6400 SMD 1779700 -22.5268 -5.01055 -11.8132 0 0 -42.091 PRESSURE: 1779700 -11529.6 407.657 111.278 407.657 -11640.6 203.801 83.7842 201.679 -13437.4 GPRESSURE: 1779700 940.217 328.4 -125.383 384.079 579.871 252.111 65.5102 128.341 -1270.95 PRESSAVG: 1779700 662.25 42.1439 128.546 42.1439 520.428 21.0569 103.348 19.4652 -1110.01 GPRESSAVG: 1779700 659.254 53.1686 123.855 44.3111 526.011 17.6662 103.324 17.2052 -1110.19 ENERGY: 1779700 6423.3283 12215.4910 4997.1770 253.5321 -113436.3923 1220.7094 3.5284 0.0000 35120.8200 -53201.8062 307.7068 -88322.6262 -53021.0895 308.4863 -12202.5355 83.0475 455687.3411 24.2219 25.0261 SMD 1779800 -23.1115 -4.91036 -12.5586 0 -0 9.62867 PRESSURE: 1779800 -11459.8 -166.877 432.856 -166.877 -11280.5 301.557 397.016 305.404 -13734.7 GPRESSURE: 1779800 1014.57 -65.9659 28.9758 -37.1033 731.034 388.328 260.836 202.956 -1232 PRESSAVG: 1779800 677.221 65.7886 156.238 65.7886 526.983 65.4446 126.411 67.6001 -1197.91 GPRESSAVG: 1779800 667.343 56.6237 165.522 56.103 520.689 68.6402 129.154 70.5184 -1192.23 ENERGY: 1779800 6412.8545 12168.6773 5007.8101 247.9860 -113637.1059 1189.0848 3.1671 0.0000 35307.3733 -53300.1527 309.3412 -88607.5259 -53117.0836 308.5577 -12158.3377 171.2016 454929.0300 2.0967 -1.3983 SMD 1779900 -23.7213 -4.8743 -12.5764 0 -0 10.7989 PRESSURE: 1779900 -12054.3 18.2695 56.2264 18.2695 -12366.7 124.298 30.7724 112.987 -13262.3 GPRESSURE: 1779900 427.343 233.077 -87.2754 41.701 190.483 64.3397 -19.7302 128.027 -1201.93 PRESSAVG: 1779900 565.654 39.9511 113.793 39.9511 478.679 24.5401 80.9505 20.7643 -1116.12 GPRESSAVG: 1779900 565.461 36.0886 109.008 48.6914 481.121 25.7749 84.3463 7.78223 -1119.79 ENERGY: 1779900 6449.1179 12106.4880 5012.8011 230.6674 -113831.6598 1371.5486 2.0144 0.0000 35327.1553 -53331.8670 309.5146 -88659.0222 -53139.4573 308.0365 -12561.0968 -194.6998 455273.4227 -23.9277 -24.4016 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1780000 -24.33 -4.48136 -12.432 0 -0 0.694625 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1780000 -11809.6 430.436 -68.7701 430.436 -11545.9 -288.169 -100.72 -300.662 -12784.7 GPRESSURE: 1780000 574.812 81.9345 106.18 309.704 343.936 -4.68314 47.0617 -103.026 -846.94 PRESSAVG: 1780000 731.097 30.2488 154.528 30.2488 498.767 31.4804 124.398 18.6637 -1130.79 GPRESSAVG: 1780000 745.432 34.1139 161.079 19.7193 487.09 30.855 116.619 28.2754 -1134.49 TIMING: 1780000 CPU: 41427.2, 0.0233293/step Wall: 41427.2, 0.0233293/step, 27.3471 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780000 6365.4945 12168.3276 5082.1819 246.4722 -113513.6735 1207.5601 2.7514 0.0000 35169.1276 -53271.7583 308.1300 -88440.8859 -53085.6493 308.8081 -12046.7587 23.9357 455855.0064 33.0264 32.6777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1780000 WRITING COORDINATES TO DCD FILE AT STEP 1780000 WRITING COORDINATES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART VELOCITIES SMD 1780100 -24.5447 -4.3329 -12.4119 0 0 -0.772951 PRESSURE: 1780100 -11860.8 35.6818 -6.46679 35.6818 -12515.1 -53.9305 -30.4 -64.8852 -13276.6 GPRESSURE: 1780100 261.081 -157.505 54.3911 7.51802 -154.606 164.023 200.214 108.705 -1344.95 PRESSAVG: 1780100 699.837 -4.79196 118.894 -4.79196 473.761 -2.86274 90.0734 -15.6272 -1160.84 GPRESSAVG: 1780100 695.546 -0.368906 119.645 12.3826 485.615 -9.73985 103.41 -19.6465 -1169.95 ENERGY: 1780100 6466.9307 12279.9525 5066.5889 249.2584 -113770.2326 1256.5800 1.4917 0.0000 35189.4669 -53259.9636 308.3082 -88449.4305 -53073.3595 308.4176 -12550.8384 -412.8253 456797.2452 4.2524 3.7378 SMD 1780200 -24.0635 -4.90419 -12.4392 0 -0 1.05934 PRESSURE: 1780200 -11253.3 50.5128 -163.514 50.5128 -11331.6 184.52 -186.451 181.762 -12881.5 GPRESSURE: 1780200 1002.78 132.199 -42.0504 70.3454 762.729 212.732 0.0339416 128.809 -726.51 PRESSAVG: 1780200 610.362 -71.8263 146.027 -71.8263 393.958 152.89 120.024 146.218 -1109.1 GPRESSAVG: 1780200 609.957 -82.6902 134.279 -71.5167 392.561 158.155 119.926 157.073 -1096.16 ENERGY: 1780200 6322.7453 12331.3979 5055.6403 258.6606 -113596.8827 1391.1579 1.1416 0.0000 34929.5548 -53306.5844 306.0310 -88236.1391 -53118.2960 308.7299 -11822.0920 346.3344 455774.0459 -34.9258 -31.2139 LDB: ============= START OF LOAD BALANCING ============== 41476.3 LDB: ============== END OF LOAD BALANCING =============== 41476.3 SMD 1780300 -23.8301 -4.77499 -12.6873 0 -0 18.2274 PRESSURE: 1780300 -11331.9 283.582 -104.634 283.582 -11500.3 143.648 -127.91 132.656 -13245.4 GPRESSURE: 1780300 864.674 145.515 84.4739 236.941 580.639 -1.02731 168.109 133.252 -1083.65 PRESSAVG: 1780300 658.78 38.0062 85.9592 38.0062 465.818 131.865 61.497 125.195 -1022.26 GPRESSAVG: 1780300 666.02 51.8597 95.4316 27.1288 473.074 128.591 58.7989 118.088 -1029.97 ENERGY: 1780300 6301.6877 12254.1322 5082.5636 229.0951 -113913.7197 1464.8131 1.5474 0.0000 35234.7488 -53345.1318 308.7050 -88579.8806 -53156.2522 308.5029 -12025.8700 120.5534 454687.3631 34.1119 36.3748 LDB: ============= START OF LOAD BALANCING ============== 41478.6 LDB: TIME 41478.6 LOAD: AVG 1.53782 MAX 1.57886 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25566 LDB: TIME 41478.6 LOAD: AVG 1.53782 MAX 1.57886 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25566 LDB: ============== END OF LOAD BALANCING =============== 41478.6 SMD 1780400 -23.6168 -4.54963 -12.4101 0 0 -1.10622 PRESSURE: 1780400 -12392.7 -240.797 -52.8143 -240.797 -12504.6 389.696 -81.0863 380.175 -13719.9 GPRESSURE: 1780400 44.5433 -302.834 -75.62 -350.318 -68.7162 133.009 21.9235 125.792 -1464.2 PRESSAVG: 1780400 734.972 65.5787 150.121 65.5787 444.247 62.1932 126.585 54.4503 -1147.84 GPRESSAVG: 1780400 731.458 67.6954 156.21 70.9464 441.488 55.9331 130.489 50.4544 -1148.93 ENERGY: 1780400 6334.8865 12260.5269 5062.7031 263.8599 -113572.2234 1070.2402 1.7934 0.0000 35207.0150 -53371.1983 308.4620 -88578.2133 -53184.4476 308.2241 -12872.4033 -496.1244 455331.6092 10.4585 8.0039 SMD 1780500 -23.5492 -4.19336 -12.319 0 0 -7.50566 PRESSURE: 1780500 -11197.6 -148.153 65.0394 -148.153 -11787.8 355.585 40.4102 340.041 -12652.3 GPRESSURE: 1780500 1074.78 -0.987071 87.0662 -184.045 691.801 198.788 163.356 54.4988 -394.973 PRESSAVG: 1780500 679.7 69.5023 182.776 69.5023 321.348 27.9712 157.077 17.2327 -1034.23 GPRESSAVG: 1780500 667.663 65.5521 179.911 67.6992 324.68 37.983 159.321 17.7279 -1028.24 ENERGY: 1780500 6377.5910 12246.7320 5031.5944 259.7069 -113672.4979 1389.8836 1.8318 0.0000 34922.1898 -53442.9682 305.9665 -88365.1580 -53255.7783 308.2273 -11879.2415 457.2017 454989.0054 -11.0597 -11.9649 SMD 1780600 -23.4493 -3.82778 -12.2662 0 0 -11.2411 PRESSURE: 1780600 -12038 12.1803 -34.9999 12.1803 -12086.6 -171.047 -54.281 -187.13 -13374.1 GPRESSURE: 1780600 116.467 -6.80941 -65.7071 51.4442 50.2117 -158.693 2.6489 -42.5955 -1495.27 PRESSAVG: 1780600 707.657 65.0754 92.4934 65.0754 334.72 8.38121 68.6323 -7.17562 -1005.63 GPRESSAVG: 1780600 712.302 55.5891 87.6249 73.9455 322.239 -0.194547 63.1348 -3.5752 -1014.09 ENERGY: 1780600 6281.7548 12273.2120 5077.4200 249.1882 -113483.7175 1017.3611 3.0958 0.0000 35125.5069 -53456.1787 307.7478 -88581.6856 -53264.1269 308.1359 -12499.5844 -442.8651 455687.5100 12.2503 6.8160 SMD 1780700 -23.2738 -4.02532 -12.0551 0 0 -25.9804 PRESSURE: 1780700 -11898.9 -166.848 146.161 -166.848 -12066.6 -489.505 123.467 -496.249 -13082.3 GPRESSURE: 1780700 522.269 -43.8215 50.6969 -29.0701 215.701 -254.158 -27.6433 -382.154 -912.036 PRESSAVG: 1780700 706.222 -39.7409 165.924 -39.7409 392.269 30.171 144.224 18.7043 -1055.45 GPRESSAVG: 1780700 712.394 -34.0367 170.804 -53.9556 398.858 43.8803 138.587 25.0139 -1050.91 ENERGY: 1780700 6310.7231 12250.8375 5085.9236 265.7800 -113723.2019 1259.7179 3.4113 0.0000 35166.7053 -53380.1031 308.1088 -88546.8084 -53194.9749 308.2099 -12349.2949 -58.0219 454882.5862 14.3456 20.1138 SMD 1780800 -23.5873 -4.09706 -12.4695 0 -0 2.74145 PRESSURE: 1780800 -11288.7 -24.4138 -89.3796 -24.4138 -12059.9 -468.348 -120.334 -478.524 -13173 GPRESSURE: 1780800 724.412 -23.1491 -38.1982 -155.064 322.918 -239.081 -59.5186 -243.915 -1072.15 PRESSAVG: 1780800 820.513 32.0528 178.979 32.0528 222.408 -80.2575 156.181 -91.5269 -1094.17 GPRESSAVG: 1780800 819.529 38.2575 163.928 35.2344 222.885 -84.6167 165.094 -95.0689 -1087.6 ENERGY: 1780800 6367.1056 12221.8476 5076.5162 253.2923 -113498.2672 1202.9961 3.2765 0.0000 35022.1327 -53351.1002 306.8421 -88373.2329 -53171.7294 307.5917 -12173.8436 -8.2745 456592.6850 -17.0839 -15.0618 SMD 1780900 -23.6833 -4.37443 -12.8032 0 -0 25.8591 PRESSURE: 1780900 -11445.8 182.004 441.011 182.004 -11909.8 -134.65 416.681 -129.904 -13458.2 GPRESSURE: 1780900 715.032 294.713 339.394 87.6351 228.722 -126.323 333.958 49.7081 -1241.02 PRESSAVG: 1780900 750.422 -14.5064 98.9996 -14.5064 307.975 -63.727 71.0837 -70.5972 -1092.66 GPRESSAVG: 1780900 745.908 -32.909 109.327 -10.2599 312.306 -72.5757 63.6392 -65.4975 -1087.34 ENERGY: 1780900 6313.6939 12244.3088 5029.9564 251.2221 -113972.2531 1484.5239 3.1056 0.0000 35314.2829 -53331.1595 309.4018 -88645.4424 -53141.5402 308.8400 -12271.2482 -99.0885 456375.8768 -11.4219 -9.7072 SMD 1781000 -23.7893 -4.2748 -12.9326 0 -0 34.7822 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1781000 -11174.9 -315.151 67.654 -315.151 -11993 -268.313 43.8069 -260.284 -12847.8 GPRESSURE: 1781000 1292.21 -180.375 253.584 -243.846 570.574 -114.7 47.3372 -110.048 -531.787 PRESSAVG: 1781000 846.754 -15.1832 88.6573 -15.1832 302.914 46.8256 62.4551 53.4861 -1082.96 GPRESSAVG: 1781000 851.363 -4.01041 86.9507 -20.699 301.737 51.5504 70.5973 53.1993 -1088.3 TIMING: 1781000 CPU: 41450.5, 0.0232963/step Wall: 41450.5, 0.0232963/step, 27.302 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1781000 6335.2482 12322.7610 5013.8169 235.7292 -113767.2543 1470.4500 2.4479 0.0000 35023.1905 -53363.6107 306.8514 -88386.8012 -53181.9041 308.6560 -12005.2012 443.6645 456277.4290 22.2366 21.6009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1781000 WRITING COORDINATES TO DCD FILE AT STEP 1781000 WRITING COORDINATES TO RESTART FILE AT STEP 1781000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1781000 FINISHED WRITING RESTART VELOCITIES SMD 1781100 -23.8061 -4.15807 -13.189 0 -0 52.5273 PRESSURE: 1781100 -11148.1 -24.379 -94.5985 -24.379 -11883.5 51.8767 -116.97 54.2687 -13198.1 GPRESSURE: 1781100 979.066 79.8214 -112.942 -124.798 669.23 28.8052 -49.0795 179.171 -936.608 PRESSAVG: 1781100 768.136 14.7702 95.8783 14.7702 384.844 40.3753 68.6182 45.4268 -1095.07 GPRESSAVG: 1781100 769.698 10.5372 113.838 20.7158 383.642 45.8132 58.9679 41.2393 -1101.25 ENERGY: 1781100 6345.1956 12140.3284 5015.8972 258.9389 -113347.0577 1227.6452 2.9820 0.0000 35052.7902 -53303.2802 307.1107 -88356.0703 -53115.5282 308.0798 -12076.5796 237.2293 456428.5288 19.3036 17.3642 SMD 1781200 -24.0334 -4.10072 -12.9624 0 -0 36.7111 PRESSURE: 1781200 -11644.3 -17.0001 -73.7511 -17.0001 -12419.4 -215.992 -94.949 -217.336 -13624.9 GPRESSURE: 1781200 503.655 200.752 -100.765 -19.1789 -339.791 54.7072 -46.5611 -104.132 -1479.37 PRESSAVG: 1781200 678.854 47.9013 22.9107 47.9013 404.314 -17.7028 -1.54081 -16.2419 -1127.68 GPRESSAVG: 1781200 667.173 55.2024 13.1277 45.3122 404.222 -21.2987 0.952218 -27.1331 -1127.83 ENERGY: 1781200 6390.8255 12036.1114 4980.3916 252.5515 -113159.9849 874.3872 3.2203 0.0000 35314.7820 -53307.7154 309.4062 -88622.4974 -53123.0041 307.9432 -12562.8948 -438.5035 457562.1836 -14.8383 -18.8124 SMD 1781300 -24.42 -4.12858 -12.8116 0 -0 26.1654 PRESSURE: 1781300 -11223.4 -271.159 216.092 -271.159 -11713.8 137.472 190.013 125.724 -13311 GPRESSURE: 1781300 974.665 16.4425 283.026 -279.72 392.652 180.921 207.98 137.59 -1130.81 PRESSAVG: 1781300 788.842 -30.5771 75.2314 -30.5771 310.148 -48.1747 54.3718 -54.4828 -1112.82 GPRESSAVG: 1781300 788.042 -33.1191 63.0802 -29.4222 314.76 -44.7326 57.8322 -48.5987 -1106.94 ENERGY: 1781300 6403.1799 12195.1215 5063.4530 252.9099 -113466.8582 1123.2888 4.5887 0.0000 35058.3934 -53365.9230 307.1598 -88424.3164 -53183.6829 307.9525 -12082.7118 78.8345 456691.4642 -4.6117 -1.3786 SMD 1781400 -24.0527 -4.15404 -12.5635 0 -0 8.85958 PRESSURE: 1781400 -11691.4 -269.477 210.939 -269.477 -11718.4 336.752 191.309 318.404 -13062 GPRESSURE: 1781400 278.055 -71.0292 145.538 -162.211 362.246 219.706 196.413 182.399 -985.346 PRESSAVG: 1781400 687.458 52.7891 49.0333 52.7891 305.756 61.4831 26.3984 46.1846 -1095.71 GPRESSAVG: 1781400 691.976 45.3755 59.231 51.0519 311.821 54.9139 26.5241 49.2325 -1097.38 ENERGY: 1781400 6343.6320 12132.8511 5014.8952 254.9166 -113462.3185 1221.2077 3.0687 0.0000 35051.0164 -53440.7308 307.0952 -88491.7471 -53255.8325 307.5258 -12157.2687 -115.0148 456512.8289 -34.1638 -31.1947 SMD 1781500 -23.6846 -4.11265 -12.5735 0 -0 9.48541 PRESSURE: 1781500 -11486.2 130.244 -148.494 130.244 -11634.8 -204.904 -165.69 -223.44 -13134.6 GPRESSURE: 1781500 641.393 22.8917 -102.291 165.425 626.582 -163.871 -6.79777 -257.604 -1217.98 PRESSAVG: 1781500 625.393 -4.99971 15.1636 -4.99971 362.593 10.4978 -4.33047 -5.38378 -989.818 GPRESSAVG: 1781500 631.843 0.440293 18.8946 -11.2638 354.526 14.5736 5.66909 -5.5107 -990.805 ENERGY: 1781500 6293.8594 12189.3296 5051.0695 246.1993 -113623.4017 1333.8096 3.4991 0.0000 35008.8623 -53496.7729 306.7259 -88505.6352 -53304.5165 307.2007 -12085.2218 16.6643 455797.4182 -0.6106 -1.4788 SMD 1781600 -23.3039 -4.1572 -12.4784 0 -0 2.80414 PRESSURE: 1781600 -11302.4 17.4289 -368.697 17.4289 -11606.3 62.8353 -397.872 49.9157 -13337.6 GPRESSURE: 1781600 887.722 89.2239 -119.043 -157.219 767.494 -2.964 -333.889 12.5535 -1032.27 PRESSAVG: 1781600 635.403 23.0236 54.2994 23.0236 453.02 42.0178 30.349 28.3664 -1106.08 GPRESSAVG: 1781600 633.905 18.427 48.5168 24.386 449.425 44.9572 18.7218 28.7149 -1100.22 ENERGY: 1781600 6318.9368 12235.8216 5014.6930 245.5291 -113609.0517 1215.6120 2.9155 0.0000 35045.2340 -53530.3096 307.0445 -88575.5436 -53340.9174 308.3691 -12082.1079 207.6482 455016.1098 -5.8859 -5.6310 SMD 1781700 -23.4497 -3.93194 -12.2076 0 0 -16.0748 PRESSURE: 1781700 -11709.2 -30.3807 -322.227 -30.3807 -11822.7 268.574 -333.516 263.418 -12960.5 GPRESSURE: 1781700 698.759 176.55 -134.756 63.8503 573.639 209.157 -261.136 123.362 -974.909 PRESSAVG: 1781700 659.87 -15.9751 83.1745 -15.9751 484.575 -26.777 62.9593 -37.3348 -1145.1 GPRESSAVG: 1781700 656.043 -6.04763 75.9371 -9.3519 487.682 -31.1563 71.5359 -33.1547 -1150.07 ENERGY: 1781700 6372.3600 12250.1776 5016.2686 251.3510 -113680.2603 1225.4795 0.8942 0.0000 35039.2458 -53524.4836 306.9921 -88563.7295 -53336.0788 307.3134 -12164.1119 99.1627 454504.5936 -0.2198 -2.1150 SMD 1781800 -23.4224 -4.1363 -12.0375 0 0 -27.9637 PRESSURE: 1781800 -11711.7 172.051 133.546 172.051 -11810.2 -354.381 135.763 -352.759 -13489.6 GPRESSURE: 1781800 630.901 209.302 282.645 284.334 354.964 -260.193 189.849 -71.8181 -1413.43 PRESSAVG: 1781800 601.03 12.5955 20.1254 12.5955 454.475 55.8711 17.0693 54.7536 -962.285 GPRESSAVG: 1781800 600.293 10.2551 27.071 9.74327 447.824 62.6926 -1.00917 47.3584 -961.412 ENERGY: 1781800 6408.6885 12039.6872 5074.6579 242.3698 -113315.6320 892.3402 1.3906 0.0000 35154.6305 -53501.8673 308.0030 -88656.4977 -53313.0310 307.6634 -12337.1575 -142.5220 455313.4036 31.0733 28.9016 SMD 1781900 -23.1861 -4.38727 -12.0409 0 0 -27.7957 PRESSURE: 1781900 -11305 11.9537 -175.317 11.9537 -11168.1 -194.536 -169.102 -200.074 -12898.4 GPRESSURE: 1781900 867.85 75.1246 -151.555 101.003 736.812 -281.158 -223.387 -229.842 -760.302 PRESSAVG: 1781900 593.333 49.3845 23.0122 49.3845 490.02 48.5356 29.7648 44.5155 -1099.28 GPRESSAVG: 1781900 598.879 38.2037 23.7468 51.5538 481.658 43.6326 37.334 44.9275 -1097.43 ENERGY: 1781900 6301.4592 12217.0694 5053.5256 250.5945 -113529.9119 1165.7038 1.5726 0.0000 35022.1571 -53517.8297 306.8424 -88539.9869 -53330.3764 307.7052 -11790.5034 281.4533 454254.6037 -5.3103 -5.6309 SMD 1782000 -23.6481 -4.31543 -12.2368 0 0 -14.2579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1782000 -12051.1 427.094 23.1028 427.094 -11889.9 -172.978 21.2125 -180.713 -13373.8 GPRESSURE: 1782000 136.111 243.809 -12.9131 312.274 54.3521 -122.739 -84.7499 -98.0573 -1509.67 PRESSAVG: 1782000 645.277 -18.9678 42.9477 -18.9678 328.603 -79.8511 44.7785 -86.4 -986.774 GPRESSAVG: 1782000 653.562 -9.01972 41.2778 -23.3973 338.273 -85.5053 53.2364 -88.0222 -986.218 TIMING: 1782000 CPU: 41473.9, 0.0233958/step Wall: 41473.9, 0.0233958/step, 27.4121 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1782000 6375.1219 12170.4140 5045.1241 275.2659 -113354.2046 812.9678 1.7787 0.0000 35084.1447 -53589.3877 307.3855 -88673.5324 -53411.7018 307.2148 -12438.2413 -439.7367 454873.8614 -4.2979 1.8721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1782000 WRITING COORDINATES TO DCD FILE AT STEP 1782000 WRITING COORDINATES TO RESTART FILE AT STEP 1782000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1782000 FINISHED WRITING RESTART VELOCITIES SMD 1782100 -23.7318 -4.05264 -12.1625 0 0 -19.4865 PRESSURE: 1782100 -11161.1 394.989 149.099 394.989 -11978.9 -236.466 135.629 -240.445 -13425.7 GPRESSURE: 1782100 1161.29 337.58 214.748 204.381 192.586 -341.577 19.72 -137.033 -1084.92 PRESSAVG: 1782100 695.609 84.6109 139.35 84.6109 342.699 -14.4154 129.402 -22.5904 -1051.13 GPRESSAVG: 1782100 695.142 80.6399 133.853 89.6411 348.225 -17.8969 121.833 -21.1105 -1051.53 ENERGY: 1782100 6328.4568 12121.5192 5057.5984 249.8066 -113894.7592 1385.5281 2.5421 0.0000 35215.5966 -53533.7113 308.5372 -88749.3080 -53352.7585 307.9863 -12188.5841 89.6525 453800.2823 -4.2733 -2.7194 SMD 1782200 -23.663 -3.97594 -12.4521 0 -0 0.566231 PRESSURE: 1782200 -12264.7 -147.497 104.827 -147.497 -12059.4 -112.861 97.6759 -114.916 -13495.7 GPRESSURE: 1782200 188.505 -172.801 300.268 -267.484 149.534 -29.7378 222.652 -344.483 -1127.97 PRESSAVG: 1782200 813.205 -52.3268 98.8665 -52.3268 373.073 10.96 87.7364 8.45773 -1133.41 GPRESSAVG: 1782200 806.866 -43.4342 108.093 -59.722 372.874 15.3851 76.4733 12.5087 -1127.06 ENERGY: 1782200 6334.8305 12274.5923 5041.2197 249.2527 -113614.2470 1055.3098 1.7321 0.0000 35124.8734 -53532.4366 307.7423 -88657.3100 -53347.0550 308.2998 -12606.5978 -263.3087 453833.2092 17.6223 17.5597 SMD 1782300 -23.6586 -4.3343 -12.7414 0 -0 20.5913 PRESSURE: 1782300 -12147.5 248.125 39.2568 248.125 -11625.4 364.62 33.0172 360.844 -13030.3 GPRESSURE: 1782300 686.913 126.126 94.0492 150.545 794.79 202.83 67.8674 10.7809 -572.836 PRESSAVG: 1782300 685.791 -85.4759 165.43 -85.4759 485.845 -39.4266 160.482 -42.7027 -1180.43 GPRESSAVG: 1782300 687.091 -86.5575 166.863 -64.6168 476.159 -43.6512 163.033 -43.1038 -1179.47 ENERGY: 1782300 6296.6153 12280.6118 5007.8773 242.9612 -113552.9421 1245.3305 2.6785 0.0000 35043.3929 -53433.4746 307.0284 -88476.8675 -53251.2341 308.2764 -12267.7571 302.9558 453123.0289 -2.9331 -5.4057 SMD 1782400 -23.8086 -4.41659 -12.8707 0 -0 29.5104 PRESSURE: 1782400 -12003.7 189.218 244.71 189.218 -11826.5 120.022 250.011 122.215 -13652.1 GPRESSURE: 1782400 875.324 -69.2947 73.4467 144.007 498.601 -36.7397 90.0024 -124.21 -1189.67 PRESSAVG: 1782400 743.197 89.3318 73.9366 89.3318 450.388 42.209 74.516 41.5815 -1149.14 GPRESSAVG: 1782400 733.043 93.5082 70.3099 72.2387 460.103 55.9238 89.8169 35.1311 -1160.85 ENERGY: 1782400 6382.1970 12219.7185 5063.9470 256.0980 -113531.6727 1183.1734 2.4911 0.0000 35082.5942 -53341.4535 307.3719 -88424.0477 -53163.0321 308.2317 -12494.0803 61.4179 454230.3290 14.8144 10.7669 SMD 1782500 -23.9237 -4.3856 -12.5316 0 -0 5.87975 PRESSURE: 1782500 -11673.8 30.0171 143.563 30.0171 -11550.6 -79.4431 158.68 -82.4017 -13092.8 GPRESSURE: 1782500 802.504 -95.0563 99.7607 -92.258 727.401 -90.5994 127.946 -113.742 -1019.96 PRESSAVG: 1782500 752.518 59.3288 206.504 59.3288 457.035 24.9731 217.687 27.3821 -1300.27 GPRESSAVG: 1782500 750.257 43.4129 205.176 63.8855 448.398 15.4083 211.946 24.9085 -1297.5 ENERGY: 1782500 6314.5168 12263.3460 5059.5761 242.1328 -113832.2362 1388.5613 2.7766 0.0000 35300.0363 -53261.2902 309.2770 -88561.3265 -53073.2575 309.1041 -12105.7436 169.9807 453988.2032 -30.2400 -32.9472 SMD 1782600 -23.5784 -4.32821 -12.476 0 -0 1.94836 PRESSURE: 1782600 -11388 -262.361 69.9601 -262.361 -11418.5 -365.143 86.2308 -363.282 -13067.5 GPRESSURE: 1782600 794.238 176.407 206.57 71.1402 758.816 -165.515 117.913 -313.403 -788.745 PRESSAVG: 1782600 808.331 27.1493 182.7 27.1493 421.481 -19.2143 203.077 -18.2801 -1290.94 GPRESSAVG: 1782600 806.566 32.9056 186.341 35.7937 432.32 -8.90799 201.924 -4.85246 -1288.93 ENERGY: 1782600 6347.7491 12160.7907 5105.7183 258.3049 -113476.2261 1222.7899 2.7995 0.0000 35109.7116 -53268.3620 307.6095 -88378.0736 -53081.2674 308.9695 -11957.9825 254.7694 453520.5494 -20.3758 -16.6810 SMD 1782700 -23.9031 -4.44284 -12.1011 0 0 -24.1684 PRESSURE: 1782700 -11507.4 48.3102 81.3936 48.3102 -11614.2 -319.47 84.5096 -330.558 -13666.1 GPRESSURE: 1782700 772.759 152.134 187.686 210.833 449.777 -171.977 293.021 -249.619 -1235.99 PRESSAVG: 1782700 620.497 106.734 91.3106 106.734 490.582 -69.6428 102.83 -73.7233 -1046.93 GPRESSAVG: 1782700 630.375 108.934 91.8311 105.346 487.193 -80.2151 92.9284 -75.2624 -1050.48 ENERGY: 1782700 6449.6649 12278.5001 5098.7283 248.8572 -113389.7058 1031.4225 3.9562 0.0000 35036.2147 -53242.3619 306.9655 -88278.5766 -53061.0441 309.2940 -12262.5641 -4.4841 453525.0795 21.3830 22.3619 SMD 1782800 -23.9038 -4.18889 -11.9049 0 0 -37.8747 PRESSURE: 1782800 -11872.8 76.3643 142.241 76.3643 -11556.7 -543.94 147.975 -552.165 -13375.7 GPRESSURE: 1782800 391.942 155.705 146.43 60.0749 352.667 -269.894 157.106 -367.83 -1233.16 PRESSAVG: 1782800 628.241 32.3349 56.2487 32.3349 543.543 -43.7374 59.4581 -55.1679 -1272.92 GPRESSAVG: 1782800 627.498 37.129 42.7154 27.9829 536.243 -34.6285 74.5156 -54.6584 -1272.28 ENERGY: 1782800 6328.6102 12304.5718 5029.0106 259.4581 -113299.5384 1061.5900 3.6051 0.0000 35110.2049 -53202.4876 307.6138 -88312.6925 -53017.3415 309.2109 -12268.3902 -162.8496 454901.5493 -33.7138 -36.1796 SMD 1782900 -23.7212 -3.92582 -11.9245 0 0 -36.582 PRESSURE: 1782900 -11827.6 43.1539 107.544 43.1539 -11981.9 -32.1196 108.595 -36.7093 -13664.7 GPRESSURE: 1782900 242.491 9.49218 10.7732 183.293 6.52699 97.1074 -31.595 -49.0543 -1473.75 PRESSAVG: 1782900 763.219 37.8475 17.0527 37.8475 527.473 -158.738 21.221 -165.2 -1160.57 GPRESSAVG: 1782900 752.642 27.2219 19.9528 39.9092 528.983 -165.507 17.5452 -165.416 -1160.4 ENERGY: 1782900 6378.5498 12268.7755 5020.7546 240.8278 -113278.5591 966.9966 2.2813 0.0000 35178.2697 -53222.1038 308.2101 -88400.3735 -53033.8017 308.7239 -12491.3814 -408.2448 456252.1487 43.3734 40.4069 SMD 1783000 -23.5768 -4.30695 -11.6969 0 0 -52.4617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1783000 -11746.4 -175.176 253.438 -175.176 -11404.2 -491.065 285.414 -492.419 -13203.5 GPRESSURE: 1783000 508.738 -48.9919 147.015 18.258 461.423 -138.405 367.213 -323.982 -1103.19 PRESSAVG: 1783000 581.635 -9.24791 89.6224 -9.24791 478.615 -104.95 107.151 -108.023 -1162.62 GPRESSAVG: 1783000 594.071 -1.93704 103.815 -7.85595 482.736 -104.543 111.227 -120.517 -1160.91 TIMING: 1783000 CPU: 41497, 0.0231241/step Wall: 41497, 0.0231241/step, 27.0873 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1783000 6350.6137 12270.8461 5020.2443 247.6964 -113299.0797 1137.8160 3.1487 0.0000 35073.7310 -53194.9836 307.2942 -88268.7146 -53006.0681 308.0359 -12118.0505 -44.3445 456171.5593 -34.1229 -28.0344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1783000 WRITING COORDINATES TO DCD FILE AT STEP 1783000 WRITING COORDINATES TO RESTART FILE AT STEP 1783000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1783000 FINISHED WRITING RESTART VELOCITIES SMD 1783100 -23.3953 -4.92358 -11.7831 0 0 -46.5474 PRESSURE: 1783100 -11194.9 164.5 113.738 164.5 -11861.1 -249.29 144.798 -258.83 -13185.4 GPRESSURE: 1783100 867.99 281.73 179.612 157.546 407.411 -139.288 178.691 -134.005 -791.355 PRESSAVG: 1783100 673.756 71.3374 123.332 71.3374 404.984 -142.522 157.713 -146.364 -1067.02 GPRESSAVG: 1783100 667.386 65.0775 113.323 73.7305 404.721 -136.849 165.001 -145.764 -1064.15 ENERGY: 1783100 6355.4900 12245.0210 5012.8802 257.4885 -113139.6770 1003.9952 3.1097 0.0000 35042.0457 -53219.6466 307.0166 -88261.6923 -53032.2135 308.4671 -12080.4527 161.3488 455066.3820 3.9065 2.6520 SMD 1783200 -23.0321 -5.00425 -12.1022 0 0 -24.4441 PRESSURE: 1783200 -12035.7 31.6125 -19.821 31.6125 -12173 -3.01786 2.13169 1.52083 -13638.4 GPRESSURE: 1783200 405.359 148.245 274.369 31.7679 22.958 85.8495 388.086 -52.5899 -1406.4 PRESSAVG: 1783200 783.879 103.913 187.979 103.913 341.73 -115.286 210.038 -118.996 -1102.53 GPRESSAVG: 1783200 786.348 99.2769 186.154 103.842 337.254 -116.638 206.793 -104.388 -1103.47 ENERGY: 1783200 6504.9862 12241.0486 5037.3630 248.6030 -113339.8494 946.0247 2.8288 0.0000 35129.1501 -53229.8451 307.7798 -88358.9951 -53049.1710 308.5808 -12615.7125 -326.0278 455273.3311 7.6938 6.7098 SMD 1783300 -23.1091 -5.08916 -12.1138 0 0 -23.7033 PRESSURE: 1783300 -11729.8 168.116 121.615 168.116 -11993.8 138.836 145.275 134.421 -13321.2 GPRESSURE: 1783300 689.497 101.96 136.276 -37.8855 237.529 84.7377 316.581 92.5359 -1207.63 PRESSAVG: 1783300 755.419 142.85 137.917 142.85 441.74 45.5208 162.241 46.6252 -1204.23 GPRESSAVG: 1783300 754.081 156.699 144.937 129.798 447.759 43.5033 163.969 37.7646 -1205.7 ENERGY: 1783300 6505.2428 12165.4670 5023.5593 243.3458 -113610.3842 1128.2190 2.7847 0.0000 35267.8706 -53273.8949 308.9951 -88541.7655 -53092.3316 309.5203 -12348.2505 -93.5353 455320.1387 -2.3582 -1.2868 SMD 1783400 -23.4371 -4.83536 -12.4956 0 -0 2.7509 PRESSURE: 1783400 -11568.9 126.326 45.246 126.326 -11909 -109.28 60.0385 -119.2 -13529.7 GPRESSURE: 1783400 851.121 147.504 -10.4602 222.087 178.828 -130.84 104.72 69.8719 -1439.79 PRESSAVG: 1783400 761.907 28.0973 145.16 28.0973 358.001 -43.3221 163.266 -48.9168 -1089.53 GPRESSAVG: 1783400 765.387 25.4521 137.95 35.092 358.84 -48.0051 154.828 -32.6394 -1088.46 ENERGY: 1783400 6463.8058 12277.2863 5011.9341 217.9838 -113313.7412 998.7243 2.0383 0.0000 35050.4836 -53291.4851 307.0905 -88341.9687 -53108.2299 308.1962 -12335.9015 -136.6140 455385.9503 10.1278 11.9209 SMD 1783500 -23.9519 -4.66086 -13.1887 0 -0 50.8377 PRESSURE: 1783500 -11775 168.615 240.678 168.615 -11644.7 136.147 241.159 128.888 -13723.3 GPRESSURE: 1783500 686.257 141.772 331.683 37.6932 587.343 280.671 407.728 158.755 -1154.53 PRESSAVG: 1783500 765.692 16.7308 52.3197 16.7308 454.598 77.8693 57.9876 68.0652 -1156.3 GPRESSAVG: 1783500 761.046 19.3828 55.1767 18.0238 459.736 82.7941 55.9416 66.7593 -1162.42 ENERGY: 1783500 6426.3576 12158.7211 5008.9426 253.3853 -113791.1945 1365.1310 2.0959 0.0000 35360.7433 -53215.8178 309.8088 -88576.5611 -53025.3506 308.8173 -12380.9901 39.6906 454548.7555 21.3311 19.4547 SMD 1783600 -24.1908 -4.65804 -13.6096 0 -0 80.0127 PRESSURE: 1783600 -11480 61.1948 -127.296 61.1948 -11815.5 259.755 -137.312 250.525 -13596 GPRESSURE: 1783600 797.459 9.41067 -28.6553 53.8015 479.539 129.837 -110.335 87.671 -999.003 PRESSAVG: 1783600 846.977 -14.7206 10.494 -14.7206 326.458 146.519 5.24532 141.552 -1255.24 GPRESSAVG: 1783600 844.344 -9.57827 15.4526 -24.2238 319.818 149.477 16.9394 127.983 -1246.35 ENERGY: 1783600 6396.6850 12367.9997 5052.3962 245.5247 -113316.3450 1095.0064 1.9651 0.0000 34984.3924 -53172.3754 306.5115 -88156.7679 -52982.8142 309.0480 -12297.1721 92.6653 454950.3756 -27.2669 -27.3958 SMD 1783700 -23.9969 -4.79967 -13.2459 0 -0 54.6737 PRESSURE: 1783700 -11457.6 -142.662 -194.616 -142.662 -12020.6 -185.842 -201.972 -187.863 -14026 GPRESSURE: 1783700 564.975 -92.4336 -247.49 -196.43 68.9869 -158.177 -166.786 -165.77 -1623.36 PRESSAVG: 1783700 896.597 -15.258 -10.9187 -15.258 353.493 86.9801 -21.7984 82.399 -1174.41 GPRESSAVG: 1783700 895.612 -17.7931 -8.84886 -12.3615 355.751 94.3404 -20.1984 79.2377 -1181.43 ENERGY: 1783700 6308.4780 12376.2266 5045.1742 266.5852 -113383.8146 949.7604 1.5515 0.0000 35259.0371 -53177.0016 308.9178 -88436.0387 -52993.4310 309.2030 -12501.4253 -329.8001 455040.2896 25.2267 23.3113 SMD 1783800 -23.7105 -4.62379 -12.4136 0 0 -3.2269 PRESSURE: 1783800 -11507.6 -151.427 27.7821 -151.427 -11869.8 84.3537 8.6831 89.6333 -13752.1 GPRESSURE: 1783800 616.892 -10.5491 19.9388 37.9724 344.989 104.189 144.275 13.3549 -1598.88 PRESSAVG: 1783800 881.359 96.238 -21.2096 96.238 337.339 21.4322 -33.9027 21.2636 -1193.21 GPRESSAVG: 1783800 884.516 93.6425 -15.4513 103.657 340.282 12.0553 -40.3837 23.0621 -1193.35 ENERGY: 1783800 6322.9571 12343.9761 5087.0361 256.3314 -113334.1036 954.4400 2.0957 0.0000 35153.8186 -53213.4486 307.9959 -88367.2673 -53022.9655 308.6869 -12376.4878 -212.3340 454495.7958 8.4961 10.4833 SMD 1783900 -23.6185 -4.74237 -11.677 0 0 -54.4687 PRESSURE: 1783900 -11163.1 147.667 -248.7 147.667 -12089.6 2.1059 -266.025 3.15672 -13507.1 GPRESSURE: 1783900 1049.91 353.887 -42.7303 277.485 467.974 -33.7253 147.52 -59.4299 -1181.8 PRESSAVG: 1783900 802.662 28.6658 42.4096 28.6658 347.317 -94.7751 23.4198 -91.9363 -1081.48 GPRESSAVG: 1783900 810.082 19.7183 32.7167 23.6838 346.328 -93.0794 28.6366 -88.6196 -1077.65 ENERGY: 1783900 6402.6920 12354.7270 5026.8608 235.5113 -113217.0791 818.6398 2.4384 0.0000 35284.6726 -53091.5373 309.1424 -88376.2098 -52906.1060 308.8265 -12253.2595 112.0262 454422.2786 22.8344 26.2522 SMD 1784000 -23.4316 -4.62763 -11.8842 0 0 -40.1417 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1784000 -11722 -248.358 -341.496 -248.358 -12561.4 119.663 -352.24 119.363 -13886.1 GPRESSURE: 1784000 568.867 -176.174 -157.577 -295.403 136.576 122.426 -207.916 188.176 -1545.08 PRESSAVG: 1784000 749.697 -41.5452 -35.6008 -41.5452 295.059 -36.7774 -51.0097 -35.9183 -1087.44 GPRESSAVG: 1784000 744.929 -35.8308 -35.2941 -38.4138 292.017 -37.7786 -55.5526 -34.7019 -1094.61 TIMING: 1784000 CPU: 41520.3, 0.0233385/step Wall: 41520.3, 0.0233385/step, 27.3319 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1784000 6405.7214 12386.5440 5065.5736 259.1895 -113718.9565 1153.8198 1.9021 0.0000 35264.3186 -53181.8874 308.9640 -88446.2060 -52994.8418 309.9262 -12723.1650 -279.8808 453510.3344 -14.2291 -19.2230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1784000 WRITING COORDINATES TO DCD FILE AT STEP 1784000 WRITING COORDINATES TO RESTART FILE AT STEP 1784000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1784000 FINISHED WRITING RESTART VELOCITIES SMD 1784100 -23.6272 -5.02357 -12.252 0 0 -14.6617 PRESSURE: 1784100 -12004.2 -208.527 -384.604 -208.527 -11781.5 -55.0482 -389.728 -58.913 -13780.1 GPRESSURE: 1784100 381.375 -129.924 -286.486 -46.3229 562.364 114.954 -272.326 -52.713 -1487.38 PRESSAVG: 1784100 777.684 30.1561 -155.925 30.1561 284.799 44.0067 -163.786 40.398 -1128 GPRESSAVG: 1784100 763.34 24.5134 -150.6 26.2141 292.006 34.6256 -164.468 43.6847 -1128.37 ENERGY: 1784100 6314.8545 12355.4378 5037.2604 248.2965 -113717.6577 1260.8352 0.9090 0.0000 35283.3166 -53216.7477 309.1305 -88500.0643 -53031.8862 310.1235 -12521.9129 -181.2134 453986.2460 -21.8381 -24.3403 SMD 1784200 -23.3346 -4.8878 -12.4091 0 0 -3.81181 PRESSURE: 1784200 -11212.6 125.505 -150.233 125.505 -11417.5 -224.49 -159.869 -216.554 -13034.2 GPRESSURE: 1784200 1192.83 44.0751 17.2482 191.625 535.177 -189.71 -108.796 -184.462 -678.311 PRESSAVG: 1784200 675.809 -90.4344 -65.5902 -90.4344 334.519 -67.0989 -74.1735 -67.6809 -1102.72 GPRESSAVG: 1784200 694.798 -91.7978 -66.5773 -88.6656 323.062 -64.717 -80.737 -72.9077 -1094.87 ENERGY: 1784200 6405.8467 12186.2733 5050.1131 239.8815 -113553.7224 1355.7380 0.7730 0.0000 35102.9605 -53212.1364 307.5503 -88315.0968 -53037.1416 308.6066 -11888.1317 349.8987 454733.6108 -30.7980 -25.6705 LDB: ============= START OF LOAD BALANCING ============== 41569.5 LDB: ============== END OF LOAD BALANCING =============== 41569.5 SMD 1784300 -23.2789 -4.39303 -12.4504 0 0 -1.016 PRESSURE: 1784300 -12045.2 -2.49039 92.683 -2.49039 -12318.7 -125.263 94.7012 -122.407 -13938.1 GPRESSURE: 1784300 284.4 28.9193 160.715 -62.2157 -228.677 40.4187 -72.6362 -43.8429 -1736.74 PRESSAVG: 1784300 729.798 38.4267 -47.3423 38.4267 362.212 -53.1217 -51.661 -47.1654 -1118.55 GPRESSAVG: 1784300 734.042 32.3763 -59.9584 38.4797 356.446 -47.6039 -46.2975 -40.7718 -1127.97 ENERGY: 1784300 6402.5770 12207.3056 5059.7315 241.2023 -113479.6096 1020.9173 0.2142 0.0000 35287.1390 -53260.5227 309.1640 -88547.6617 -53075.5046 309.1213 -12767.3155 -560.3384 454827.1129 -8.8457 -12.4951 LDB: ============= START OF LOAD BALANCING ============== 41571.9 LDB: TIME 41571.9 LOAD: AVG 1.53742 MAX 1.59455 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25177 LDB: TIME 41571.9 LOAD: AVG 1.53742 MAX 1.59455 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25177 LDB: ============== END OF LOAD BALANCING =============== 41571.9 SMD 1784400 -23.434 -4.25731 -12.5005 0 -0 2.39771 PRESSURE: 1784400 -11194.1 -313.463 101.32 -313.463 -11920.8 -24.2398 106.711 -22.3516 -12967.5 GPRESSURE: 1784400 1066.25 -190.383 243.25 -386.952 402.998 -27.3918 -19.4527 -129.009 -941.325 PRESSAVG: 1784400 850.722 -0.748909 -128.713 -0.748909 392.651 -43.5133 -127.376 -38.6387 -1181.78 GPRESSAVG: 1784400 843.792 5.93679 -114.422 -1.97526 403.278 -47.3302 -120.779 -49.3614 -1175.31 ENERGY: 1784400 6337.0694 12166.7716 5015.8579 262.3255 -113835.7342 1427.7088 0.3157 0.0000 35268.7155 -53356.9697 309.0026 -88625.6853 -53168.1008 308.9161 -12027.4761 175.9754 454239.9745 20.5310 23.9190 SMD 1784500 -23.9051 -4.51518 -12.6353 0 -0 11.6934 PRESSURE: 1784500 -11451 206.867 -183.594 206.867 -11637.2 85.0184 -175.614 80.0728 -13508.6 GPRESSURE: 1784500 825.237 102.931 17.9388 189.761 601.969 135.55 -88.7022 131.532 -925.727 PRESSAVG: 1784500 871.43 42.1545 -44.4557 42.1545 362.774 -42.9391 -37.3234 -46.1064 -1104.54 GPRESSAVG: 1784500 875.55 45.5247 -45.6392 41.8165 366.633 -46.0845 -49.5611 -41.417 -1104.06 ENERGY: 1784500 6315.6895 12273.4132 5031.7917 267.4348 -113475.7678 1117.2423 0.5503 0.0000 35186.1337 -53283.5124 308.2790 -88469.6461 -53100.1457 308.7137 -12198.9230 167.1594 454970.6666 43.2213 46.0396 SMD 1784600 -24.1256 -4.79714 -12.6718 0 -0 14.1625 PRESSURE: 1784600 -11483.8 -404.982 -174.742 -404.982 -11742.7 -193.262 -170.429 -194.465 -13311.5 GPRESSURE: 1784600 800.493 -293.507 -55.3341 -274.214 459.007 -48.5942 -119.608 -201.316 -930.553 PRESSAVG: 1784600 740.269 -29.5135 -25.4723 -29.5135 257.603 -98.2563 -17.1308 -101.075 -1165.82 GPRESSAVG: 1784600 740.945 -35.2886 -22.1185 -31.9804 254.679 -91.8808 -16.4932 -102.986 -1163.31 ENERGY: 1784600 6324.6286 12340.6358 5047.5131 266.6205 -113434.7173 1110.2039 0.2908 0.0000 35126.0567 -53218.7680 307.7527 -88344.8247 -53031.0926 308.6789 -12179.3564 109.6491 455049.2467 -55.9812 -55.8937 SMD 1784700 -23.8425 -4.70375 -12.6378 0 -0 11.7271 PRESSURE: 1784700 -11956.9 -106.19 -372.844 -106.19 -11931 -362.918 -365.21 -357.157 -13466.9 GPRESSURE: 1784700 515.622 111.348 -125.2 -26.4443 263.269 -258.044 -217.562 -361.917 -1115.77 PRESSAVG: 1784700 780.958 -79.285 1.9618 -79.285 433.94 -140.426 9.16844 -137.607 -1149.18 GPRESSAVG: 1784700 777.463 -70.3915 0.487572 -70.8512 426.495 -150.946 19.2132 -135.454 -1146.06 ENERGY: 1784700 6390.8385 12270.7468 4991.6774 265.1288 -113305.4086 959.5776 0.6636 0.0000 35298.9413 -53127.8344 309.2674 -88426.7757 -52938.0051 309.0595 -12451.6100 -112.2923 454150.1914 21.9072 19.2981 SMD 1784800 -23.3519 -4.25811 -12.9036 0 -0 30.1237 PRESSURE: 1784800 -11742.3 100.05 -70.6281 100.05 -11836.4 -58.2511 -62.4852 -53.8316 -13470.7 GPRESSURE: 1784800 506.311 93.4865 122.62 55.9064 401.998 -152.145 27.572 -77.4019 -1387.97 PRESSAVG: 1784800 768.738 -11.2375 -33.265 -11.2375 323.293 -166.803 -24.651 -162.082 -1086.2 GPRESSAVG: 1784800 775.371 -16.1936 -30.0548 -8.83118 324.734 -157.919 -24.668 -162.17 -1091.21 ENERGY: 1784800 6394.9741 12331.6937 5002.9842 235.0659 -113335.5059 968.0224 0.7743 0.0000 35292.0088 -53109.9826 309.2066 -88401.9914 -52918.4134 309.9053 -12349.7775 -159.8871 454443.3750 1.9445 2.9653 SMD 1784900 -23.158 -4.24472 -12.9968 0 -0 36.5317 PRESSURE: 1784900 -11289.1 -271.64 -55.8272 -271.64 -11725.6 37.4535 -54.1802 37.0563 -12564.5 GPRESSURE: 1784900 937.875 -139.37 194.281 -210.519 778.102 -11.2185 -64.922 -96.3165 -617.736 PRESSAVG: 1784900 791.365 -27.426 -44.1121 -27.426 427.027 -91.573 -37.389 -90.0983 -1111.44 GPRESSAVG: 1784900 782.726 -26.8781 -46.5172 -33.1855 432.667 -94.6079 -33.5749 -96.9005 -1107.46 ENERGY: 1784900 6325.0546 12252.2827 5044.4230 274.6203 -113311.2133 1114.5026 1.1578 0.0000 35297.2791 -53001.8932 309.2528 -88299.1723 -52815.8689 309.5611 -11859.7380 366.0805 454782.2320 35.6516 35.9765 SMD 1785000 -23.5899 -4.31467 -12.9094 0 -0 30.389 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1785000 -11397.1 3.36038 -353.857 3.36038 -12089 -25.8721 -368.457 -26.4545 -12593.3 GPRESSURE: 1785000 992.747 -43.956 -115.525 153.14 395.77 154.338 -193.135 76.5632 -630.589 PRESSAVG: 1785000 819.72 -54.9475 -16.6867 -54.9475 327.231 -56.7519 -23.8883 -57.6728 -1138.56 GPRESSAVG: 1785000 818.002 -47.9115 -20.2952 -53.3621 325.368 -49.1483 -25.7367 -45.2273 -1147.28 TIMING: 1785000 CPU: 41543.7, 0.0233516/step Wall: 41543.7, 0.0233516/step, 27.3409 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1785000 6305.1227 12312.1371 5045.2946 246.6046 -113570.6761 1359.1036 1.1470 0.0000 35220.1039 -53081.1624 308.5766 -88301.2663 -52895.0725 309.4271 -12026.4390 252.6425 454325.4753 2.7962 -1.3047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1785000 WRITING COORDINATES TO DCD FILE AT STEP 1785000 WRITING COORDINATES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART VELOCITIES SMD 1785100 -23.0954 -3.70386 -12.7011 0 -0 15.8458 PRESSURE: 1785100 -10994.1 -602.535 -173.959 -602.535 -11969.8 -304.38 -188.668 -298.301 -12917.4 GPRESSURE: 1785100 1201.46 -349.566 13.458 -288.932 711.695 -169.807 -23.221 -15.9162 -646.303 PRESSAVG: 1785100 815.4 -98.0796 75.5162 -98.0796 253.051 111.24 56.7952 111.734 -1119.18 GPRESSAVG: 1785100 817.243 -101.506 75.2378 -100.781 254.379 112.973 42.2672 102.157 -1118 ENERGY: 1785100 6381.2977 12241.1213 4992.8696 256.2153 -113623.7203 1493.3850 0.8849 0.0000 35178.8336 -53079.1130 308.2151 -88257.9467 -52891.0699 308.6554 -11960.4309 422.2842 454781.0064 -16.9100 -15.4601 SMD 1785200 -22.803 -4.01022 -12.6106 0 -0 9.49064 PRESSURE: 1785200 -11467.6 -622.22 231.469 -622.22 -11970.9 159.916 215.78 162.56 -13478.2 GPRESSURE: 1785200 677.327 -192.222 285.93 -303.301 285.946 100.166 233.556 2.32577 -1064.16 PRESSAVG: 1785200 784.021 -68.4955 103.578 -68.4955 328.136 28.2787 88.7668 30.8845 -1059.01 GPRESSAVG: 1785200 786.815 -72.4293 102.826 -63.1975 326.371 23.8325 99.6152 26.2545 -1061.63 ENERGY: 1785200 6434.6152 12369.2539 5028.7298 253.9537 -113663.6731 1287.7501 0.5763 0.0000 35229.6035 -53059.1907 308.6599 -88288.7942 -52873.1889 309.0086 -12305.5630 -33.6275 454373.9941 17.7159 17.1853 SMD 1785300 -23.3926 -4.30092 -12.5085 0 -0 2.32934 PRESSURE: 1785300 -11597.6 -116.929 -56.0329 -116.929 -11646.7 -111.381 -68.983 -105.183 -13906.3 GPRESSURE: 1785300 644.954 -39.69 94.3147 -70.4817 338.699 -91.0849 -30.5556 -0.638664 -1639.4 PRESSAVG: 1785300 742.835 -32.1583 41.5685 -32.1583 464.64 -76.8296 30.8067 -72.8692 -1163.4 GPRESSAVG: 1785300 740.947 -29.0021 30.8127 -44.8742 458.403 -84.8912 32.3731 -67.1427 -1159.05 ENERGY: 1785300 6594.9132 12322.3277 5062.5247 260.1146 -113557.9867 1140.1114 1.8308 0.0000 35059.9719 -53116.1923 307.1737 -88176.1642 -52934.9513 308.6610 -12383.4956 -218.5832 454583.7076 14.6916 13.4340 SMD 1785400 -24.0215 -4.53421 -12.3741 0 0 -7.07817 PRESSURE: 1785400 -11134.4 214.265 261.524 214.265 -11326.4 152.176 251.632 146.488 -13022 GPRESSURE: 1785400 1137.92 116.255 205.673 98.8033 764.782 216.931 193.378 176.211 -904.821 PRESSAVG: 1785400 811.69 48.9713 32.6722 48.9713 372.031 32.7659 18.7408 34.5796 -1081.99 GPRESSAVG: 1785400 809.628 51.295 44.3004 46.545 391.864 41.2296 16.872 34.2108 -1082.89 ENERGY: 1785400 6410.6259 12160.1929 5050.8354 235.8043 -113574.6871 1403.5324 1.6453 0.0000 35210.0877 -53101.9634 308.4889 -88312.0511 -52915.5400 309.9782 -11827.5728 332.6282 454223.3764 33.9108 39.5337 SMD 1785500 -23.529 -4.13838 -12.511 0 -0 2.36005 PRESSURE: 1785500 -11766.6 -103.891 186.977 -103.891 -11373.7 165.706 170.152 157.93 -13092.1 GPRESSURE: 1785500 804.04 -177.263 271.353 -10.9699 501.159 31.8773 -15.0786 5.5097 -994.7 PRESSAVG: 1785500 719.474 16.0427 74.6587 16.0427 332.047 -112.655 60.0082 -123.58 -1084.05 GPRESSAVG: 1785500 724.492 15.8208 69.2294 37.5648 318.747 -121.578 71.8794 -117.057 -1087.72 ENERGY: 1785500 6438.0736 12262.0629 5057.5387 264.7544 -113613.0081 1230.3616 2.1452 0.0000 35246.1881 -53111.8835 308.8052 -88358.0716 -52932.9713 309.0055 -12077.4562 103.5000 454132.7178 -10.8438 -14.8263 SMD 1785600 -23.1932 -4.04728 -12.5953 0 -0 8.14842 PRESSURE: 1785600 -11497.7 183.117 -107.794 183.117 -11741.1 424.628 -139.031 423.76 -12886.2 GPRESSURE: 1785600 824.686 172.956 156.273 299.521 505.558 185.873 -37.938 361.948 -931.275 PRESSAVG: 1785600 812.341 24.343 18.7044 24.343 335.864 46.3268 -2.54901 38.9408 -1147.36 GPRESSAVG: 1785600 816.027 27.3029 36.5959 11.0907 345.922 43.6394 -15.873 31.2654 -1147.71 ENERGY: 1785600 6508.3124 12382.2392 5059.6790 258.7191 -113338.1322 1119.4624 3.0020 0.0000 34875.6591 -53131.0591 305.5588 -88006.7181 -52946.1840 308.8387 -12041.6670 132.9897 454163.5361 0.2817 4.7462 SMD 1785700 -23.1701 -3.73618 -12.7878 0 -0 21.4547 PRESSURE: 1785700 -11996.8 -295.465 -165.71 -295.465 -12280.6 129.434 -196.902 122.615 -13479.8 GPRESSURE: 1785700 339.462 -55.5541 163.651 27.2396 -164.599 159.649 -37.4039 152.129 -1547.22 PRESSAVG: 1785700 782.859 26.7382 19.6194 26.7382 403.42 201.404 -9.99936 197.674 -1056.73 GPRESSAVG: 1785700 775.89 22.9491 13.1251 29.5561 403.545 197.414 -7.6447 194.871 -1054.7 ENERGY: 1785700 6468.2051 12330.8464 4986.7623 254.3353 -113238.1143 1045.7501 2.5207 0.0000 35013.9240 -53135.7705 306.7702 -88149.6945 -52947.9063 308.2471 -12585.7308 -457.4531 454073.8322 43.1841 41.5774 SMD 1785800 -23.4782 -3.87643 -12.7523 0 -0 18.9181 PRESSURE: 1785800 -11541 480.084 -373.298 480.084 -11627.5 175.087 -408.808 169.956 -13353.5 GPRESSURE: 1785800 1024.51 306.658 12.6044 437.07 505.411 222.039 -264.755 120.848 -1145.21 PRESSAVG: 1785800 743.809 29.2214 -41.2434 29.2214 348.088 84.4673 -76.4506 81.5101 -1133.55 GPRESSAVG: 1785800 749.242 32.0771 -48.7626 22.2708 348.101 95.9697 -78.8909 80.201 -1130.91 ENERGY: 1785800 6452.8625 12241.9357 5093.3765 249.4377 -113609.2433 1226.5024 4.5332 0.0000 35255.3935 -53085.2018 308.8858 -88340.5952 -52901.8196 308.5541 -12174.0098 128.2359 453962.6302 -13.8834 -11.1888 SMD 1785900 -23.3811 -3.52919 -12.7231 0 -0 16.8236 PRESSURE: 1785900 -11688.7 75.1213 -71.7261 75.1213 -11863.2 -103.645 -96.8625 -106.044 -13787.6 GPRESSURE: 1785900 762.053 198.722 51.9279 89.5027 434.837 -220.685 189.854 -163.233 -1646.52 PRESSAVG: 1785900 761.188 73.7656 28.8032 73.7656 465.847 66.1172 1.32468 63.4006 -1302.14 GPRESSAVG: 1785900 762.248 59.9307 22.5384 78.9087 463.405 62.4869 9.21336 62.1269 -1302.93 ENERGY: 1785900 6437.2093 12420.1816 5080.9160 240.8816 -113559.4598 1140.8844 4.6294 0.0000 35138.3877 -53096.3697 307.8607 -88234.7574 -52913.7195 309.6854 -12446.5068 -149.8754 454908.5318 -25.0338 -25.7577 SMD 1786000 -23.3334 -3.48572 -12.8498 0 -0 25.5557 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1786000 -12247 21.8983 -58.3303 21.8983 -11910.6 263.05 -87.5801 262.092 -13408.4 GPRESSURE: 1786000 339.125 31.9049 109.002 176.959 511.16 284.278 -227.545 113.195 -1305.07 PRESSAVG: 1786000 796.71 30.0197 112.314 30.0197 376.911 85.3741 82.1469 82.2963 -1223.36 GPRESSAVG: 1786000 797.517 38.1304 121.808 26.9267 380.863 79.7923 70.1467 92.5778 -1230 TIMING: 1786000 CPU: 41566.9, 0.0232081/step Wall: 41566.9, 0.0232081/step, 27.1664 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1786000 6418.6973 12268.1168 5099.1295 260.4549 -113620.9109 1154.9663 4.8262 0.0000 35280.6855 -53134.0344 309.1074 -88414.7199 -52945.4352 309.4243 -12521.9973 -151.5955 454124.6859 -16.5791 -17.2061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1786000 WRITING COORDINATES TO DCD FILE AT STEP 1786000 WRITING COORDINATES TO RESTART FILE AT STEP 1786000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1786000 FINISHED WRITING RESTART VELOCITIES SMD 1786100 -23.2388 -3.55206 -12.6364 0 -0 10.6555 PRESSURE: 1786100 -11751.1 194.784 23.8859 194.784 -12435.6 148.646 -9.83419 140.929 -13723.1 GPRESSURE: 1786100 793.404 33.4384 0.633775 198.906 281.61 -66.3331 -49.1179 5.66731 -1091.33 PRESSAVG: 1786100 804.25 -18.9204 -28.3359 -18.9204 356.606 -67.2362 -61.7234 -69.6143 -1205.78 GPRESSAVG: 1786100 804.825 -29.2435 -25.7704 -10.3218 351.684 -56.8046 -63.5336 -72.5447 -1197.51 ENERGY: 1786100 6410.2460 12282.4281 5010.8957 246.9849 -113681.8608 1347.7311 6.2887 0.0000 35222.6827 -53154.6035 308.5992 -88377.2862 -52969.0300 309.3197 -12636.6049 -5.4372 453956.9772 -14.9740 -13.6662 SMD 1786200 -22.9745 -4.04609 -12.5548 0 -0 4.92002 PRESSURE: 1786200 -12318.1 -289.243 255.259 -289.243 -12178.4 3.32067 226.012 1.9953 -14170.1 GPRESSURE: 1786200 368.817 -294.681 137.434 -304.933 101.793 -163.093 16.9618 129.749 -1751.99 PRESSAVG: 1786200 877.32 25.3087 28.8017 25.3087 332.765 -73.945 -1.82732 -82.6147 -1085.55 GPRESSAVG: 1786200 875.591 36.1698 24.0572 10.3774 336.705 -76.3333 9.05263 -76.4368 -1089.19 ENERGY: 1786200 6476.4054 12342.3801 5042.0766 262.8288 -113611.4420 1065.2399 4.5839 0.0000 35162.3003 -53255.6270 308.0702 -88417.9273 -53074.7914 308.8616 -12888.8742 -427.1257 454447.2363 41.5121 41.0357 SMD 1786300 -22.856 -4.11189 -11.9388 0 0 -37.9498 PRESSURE: 1786300 -11879.4 -346.129 219.463 -346.129 -12276.6 -420.094 189.69 -419.126 -12972.8 GPRESSURE: 1786300 748.5 -11.5007 207.19 -151 7.70323 -240.059 145.115 -4.97559 -782.468 PRESSAVG: 1786300 893.926 -36.2816 69.3748 -36.2816 253.787 -104.82 42.6683 -102.68 -1125.74 GPRESSAVG: 1786300 896.249 -34.6455 69.7633 -27.083 243.822 -99.8662 39.0197 -97.7755 -1133.64 ENERGY: 1786300 6331.0956 12236.6276 5083.5295 250.8959 -113814.0680 1238.6439 3.9302 0.0000 35421.0235 -53248.3217 310.3370 -88669.3453 -53057.8241 309.6793 -12376.2707 -8.7549 453662.3892 7.3237 2.1423 SMD 1786400 -23.2919 -3.98995 -11.9905 0 0 -34.4253 PRESSURE: 1786400 -11740 -326.461 -314.243 -326.461 -11658.4 -155.157 -335.355 -145.558 -13218.7 GPRESSURE: 1786400 722.165 -294.629 -341.493 -161.191 542.019 43.933 -112.119 -41.9819 -1194.31 PRESSAVG: 1786400 830.802 -22.0957 68.327 -22.0957 127.002 -115.385 42.5315 -112.925 -1027.87 GPRESSAVG: 1786400 822.647 -29.4097 76.0702 -9.5971 130.925 -122.75 50.1269 -114.362 -1026.27 ENERGY: 1786400 6423.2005 12286.4875 5060.2641 279.2832 -113419.7330 1067.7836 3.8472 0.0000 35239.6639 -53059.2029 308.7480 -88298.8669 -52879.6571 309.1159 -12205.7039 23.2910 454129.4849 -23.3551 -24.2330 SMD 1786500 -23.2131 -3.86926 -12.0838 0 0 -28.0161 PRESSURE: 1786500 -11261.7 291.902 -152.423 291.902 -11658.6 -163.578 -180.22 -156.521 -13047.6 GPRESSURE: 1786500 847.515 126.999 -135.418 226.325 620.69 -10.6502 -210.1 123.916 -1373.08 PRESSAVG: 1786500 883.451 -22.6248 17.0381 -22.6248 233.809 -64.2972 -0.553309 -55.4105 -1104.12 GPRESSAVG: 1786500 883.154 -14.1521 14.2841 -27.8823 232.145 -59.2066 -0.911833 -57.8058 -1101.64 ENERGY: 1786500 6367.2488 12235.5744 5055.8753 269.7444 -113339.9531 1150.4112 5.5685 0.0000 35178.6199 -53076.9104 308.2132 -88255.5303 -52889.1091 309.2188 -11989.3096 31.7072 454913.0466 4.3794 4.5522 SMD 1786600 -23.042 -4.03418 -12.6521 0 -0 11.4007 PRESSURE: 1786600 -11018.9 -151.92 56.7941 -151.92 -11849.5 -256.317 22.9646 -248.608 -12902.9 GPRESSURE: 1786600 1127.01 -79.2442 190.463 -70.5316 473.291 -203.685 -34.6623 -194.506 -1024.15 PRESSAVG: 1786600 801.01 -5.39512 117.315 -5.39512 262.932 -75.7134 83.5189 -70.4876 -952.674 GPRESSAVG: 1786600 806.794 -11.9727 111.216 -17.6727 268.083 -68.0092 77.7663 -81.3126 -947.133 ENERGY: 1786600 6355.0179 12348.4763 5090.7269 235.3631 -113718.2105 1247.9317 4.8449 0.0000 35386.4142 -53049.4356 310.0338 -88435.8498 -52862.1555 309.5079 -11923.7413 192.0518 453974.7218 37.0897 42.5815 SMD 1786700 -23.4732 -3.96667 -12.7212 0 -0 16.1306 PRESSURE: 1786700 -11403.6 79.331 251.614 79.331 -12136.1 -460.824 234.732 -457.119 -13103.1 GPRESSURE: 1786700 985.472 226.928 49.8954 12.2774 431.422 -271.501 108.163 -371.807 -918.882 PRESSAVG: 1786700 838.58 22.7769 108.674 22.7769 201.494 -170.82 83.8031 -166.181 -1012.2 GPRESSAVG: 1786700 837.713 26.902 102.22 17.3845 202.946 -175.093 87.6618 -156.352 -1007.95 ENERGY: 1786700 6383.9833 12250.5524 5090.6214 247.8970 -113856.0717 1387.9305 3.2621 0.0000 35328.0300 -53163.7950 309.5222 -88491.8250 -52979.2752 309.6540 -12214.2786 166.0038 454206.0132 9.2927 10.9017 SMD 1786800 -24.1318 -3.88153 -12.8686 0 -0 26.3043 PRESSURE: 1786800 -12061.6 -83.7046 -19.4165 -83.7046 -12529.2 29.05 -32.5131 28.4456 -14071.5 GPRESSURE: 1786800 357.453 -27.7734 -35.83 60.4684 -166.797 93.3912 57.5626 127.069 -1639.77 PRESSAVG: 1786800 812.916 38.8028 175.714 38.8028 334.629 -107.494 163.59 -103.294 -1117.03 GPRESSAVG: 1786800 808.291 36.9672 180.247 48.7695 326.763 -102.492 164.253 -118.407 -1118.33 ENERGY: 1786800 6480.8950 12263.0154 5050.3243 241.7695 -113620.3409 1075.5753 4.0644 0.0000 35333.6819 -53171.0152 309.5717 -88504.6971 -52984.1275 309.5566 -12887.4232 -483.0394 453605.1598 10.1715 5.5753 SMD 1786900 -24.1288 -3.69046 -13.1116 0 -0 43.1195 PRESSURE: 1786900 -11322.8 -158.253 156.292 -158.253 -11972.4 112.735 141.188 118.154 -13533.7 GPRESSURE: 1786900 976.948 -93.3228 183.769 -132.905 488.77 215.792 191.428 197.238 -1316.6 PRESSAVG: 1786900 902.295 -32.0731 201.25 -32.0731 391.334 -95.1493 186.07 -94.1894 -1196.03 GPRESSAVG: 1786900 902.674 -32.3479 202.791 -39.5633 397.209 -97.9413 181.981 -91.3521 -1195.92 ENERGY: 1786900 6337.1960 12352.1564 5054.4907 258.6196 -114047.3026 1471.9965 2.4231 0.0000 35338.5279 -53231.8925 309.6142 -88570.4204 -53042.8418 309.6785 -12276.3021 49.7043 453203.6564 32.5328 34.6528 SMD 1787000 -24.2154 -3.86791 -13.5328 0 -0 72.3103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1787000 -11560 -260.371 -32.689 -260.371 -12122.9 -59.903 -50.2374 -53.2519 -13116.7 GPRESSURE: 1787000 956.896 -344.506 23.3608 -202.24 222.005 -182.258 285.329 -112.827 -880.792 PRESSAVG: 1787000 703.941 -95.057 186.154 -95.057 320.568 -55.9487 166.747 -52.8345 -1026.09 GPRESSAVG: 1787000 711.373 -99.177 185.869 -90.3121 313.512 -61.0371 172.225 -43.8678 -1028.95 TIMING: 1787000 CPU: 41590.2, 0.0232663/step Wall: 41590.2, 0.0232663/step, 27.228 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1787000 6488.1909 12224.4410 5053.2353 259.7231 -113655.5373 1232.8874 1.2580 0.0000 35186.1330 -53209.6685 308.2790 -88395.8016 -53027.1282 309.7146 -12266.4944 99.3698 453288.3922 -0.5254 -1.3549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1787000 WRITING COORDINATES TO DCD FILE AT STEP 1787000 WRITING COORDINATES TO RESTART FILE AT STEP 1787000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1787000 FINISHED WRITING RESTART VELOCITIES SMD 1787100 -24.4951 -4.23542 -13.7462 0 -0 87.0712 PRESSURE: 1787100 -11084 206.573 -67.2445 206.573 -11678.3 260.736 -89.915 264.791 -13003.8 GPRESSURE: 1787100 1325.53 184.933 -30.9718 43.357 688.609 257.433 56.6856 269.114 -683.832 PRESSAVG: 1787100 835.02 41.1703 116.118 41.1703 288.431 -31.3659 93.3821 -26.1827 -1126.17 GPRESSAVG: 1787100 823.34 56.2709 114.35 38.5986 292.793 -39.7172 88.4532 -29.0415 -1117.8 ENERGY: 1787100 6412.9581 12236.2676 5091.9791 241.0310 -113471.7622 1105.6100 1.0270 0.0000 35198.1050 -53184.7843 308.3839 -88382.8893 -52989.6843 309.8313 -11922.0509 443.4361 453498.2340 -0.9068 -0.5571 SMD 1787200 -24.257 -4.2716 -13.8665 0 -0 95.3596 PRESSURE: 1787200 -11376.3 -211.232 -230.19 -211.232 -11878.2 -530.656 -260.676 -524.518 -12900.7 GPRESSURE: 1787200 1055.86 -187.23 -179.85 -171.839 166.965 -183.462 13.2362 -278.107 -994.556 PRESSAVG: 1787200 859.265 66.4347 200.209 66.4347 296.001 -181.408 174.337 -177.636 -1077.83 GPRESSAVG: 1787200 872.818 57.7584 199.201 70.5688 296.936 -180.704 172.324 -166.14 -1093.18 ENERGY: 1787200 6434.8328 12241.0394 5042.8310 223.8189 -113716.3003 1153.6700 2.4878 0.0000 35341.2356 -53276.3849 309.6379 -88617.6205 -53093.9705 308.7373 -12051.7245 76.0900 452908.7899 25.8105 25.5234 SMD 1787300 -23.5966 -3.99421 -13.3916 0 -0 62.2922 PRESSURE: 1787300 -11345.6 107.561 83.6043 107.561 -11855 -265.948 59.8616 -258.875 -13410.9 GPRESSURE: 1787300 899.197 -41.7589 150.059 38.0693 351.52 44.4543 276.73 -102.87 -1453.39 PRESSAVG: 1787300 730.342 -114.263 112.27 -114.263 391.179 2.59417 87.5811 9.37389 -1129.94 GPRESSAVG: 1787300 724.57 -119.069 109.828 -120.815 392.423 21.4979 96.3772 2.02311 -1123.84 ENERGY: 1787300 6429.6228 12362.3581 5089.6617 225.3779 -113239.2047 739.0937 1.2157 0.0000 35102.2806 -53289.5941 307.5444 -88391.8748 -53110.4007 309.1852 -12203.8257 -67.5575 453365.2336 -2.8061 -2.2831 SMD 1787400 -23.7307 -3.51372 -12.4203 0 0 -5.26024 PRESSURE: 1787400 -11209.9 310.388 102.147 310.388 -11887.1 -9.49399 81.1838 -8.61919 -12960.2 GPRESSURE: 1787400 913.718 194.479 151.756 117.679 464.13 99.4952 -7.02714 -136.471 -812.978 PRESSAVG: 1787400 693.915 -26.8873 65.9699 -26.8873 226.55 -135.205 42.4241 -129.461 -991.435 GPRESSAVG: 1787400 684.56 -21.8694 73.5319 -20.5867 234.805 -146.965 38.6354 -122.299 -985.709 ENERGY: 1787400 6486.0266 12273.8049 5059.6677 261.1048 -113799.1899 1207.0940 2.0205 0.0000 35263.0083 -53246.4630 308.9525 -88509.4713 -53074.8494 308.6373 -12019.0478 188.2899 452958.8459 -23.6567 -22.1147 SMD 1787500 -24.2595 -3.33912 -12.1853 0 0 -21.6564 PRESSURE: 1787500 -11995.8 79.3457 42.6335 79.3457 -12207.9 -56.0602 19.9127 -58.6992 -13558 GPRESSURE: 1787500 307.223 -19.3876 -50.1462 24.4713 12.6292 -118.719 193.285 -25.7194 -1323.69 PRESSAVG: 1787500 753.915 19.5031 -5.90765 19.5031 389.303 -132.695 -29.4921 -134.328 -1075.41 GPRESSAVG: 1787500 750.711 22.3568 -5.23599 16.4561 388.869 -134.037 -29.5409 -143.061 -1078.86 ENERGY: 1787500 6464.4030 12173.6279 5048.7125 249.0864 -113498.6815 1125.5714 2.6530 0.0000 35296.5856 -53138.0416 309.2467 -88434.6273 -52948.2428 309.3865 -12587.2436 -334.6129 453970.9673 22.6042 20.2405 SMD 1787600 -24.2659 -3.74317 -12.7134 0 -0 14.9661 PRESSURE: 1787600 -12328.1 -134.935 -201.774 -134.935 -12426.3 -428.604 -232.018 -441.903 -13933.4 GPRESSURE: 1787600 58.3071 -103.254 -174.931 143.892 -136.851 -521.016 -39.9525 -292.75 -1606.27 PRESSAVG: 1787600 606.967 -108.91 168.77 -108.91 388.693 -20.8132 141.724 -29.1403 -1068.86 GPRESSAVG: 1787600 621.991 -108.836 164.58 -105.818 380.305 -16.6972 138.08 -29.8076 -1062.01 ENERGY: 1787600 6481.8042 12360.1021 5077.6835 265.2724 -113446.0586 1068.6554 3.3222 0.0000 35034.7928 -53154.4261 306.9531 -88189.2190 -52976.4973 308.8109 -12895.9449 -561.6034 455208.6849 -24.3996 -19.9038 SMD 1787700 -23.6615 -4.07046 -13.0029 0 -0 35.0116 PRESSURE: 1787700 -11548.1 -163.834 -47.5618 -163.834 -12192.9 -114.916 -82.6241 -109.681 -13187.8 GPRESSURE: 1787700 880.541 -70.9889 96.6334 21.5546 373.206 -58.0324 194.283 -253.87 -853.678 PRESSAVG: 1787700 620.289 -14.3986 151.345 -14.3986 452.833 -155.233 117.046 -160.154 -1054.96 GPRESSAVG: 1787700 619.34 -12.1789 151.127 -17.9406 448.172 -148.591 125.351 -156.023 -1053.16 ENERGY: 1787700 6403.6604 12157.7813 5039.0589 247.1496 -113595.0916 1243.6736 2.7682 0.0000 35362.9105 -53138.0890 309.8278 -88500.9995 -52949.5079 309.1137 -12309.5852 133.3564 454081.6333 6.0531 4.7840 SMD 1787800 -23.0961 -4.2371 -12.949 0 -0 31.1961 PRESSURE: 1787800 -11797.9 -224.357 -115.017 -224.357 -12443 149.58 -137.602 156.062 -13414.2 GPRESSURE: 1787800 653.849 9.32348 50.4141 -174.79 229.628 31.3718 38.0531 63.1557 -968.267 PRESSAVG: 1787800 643.316 -26.7 209.021 -26.7 414.118 50.1229 180.745 57.0307 -1084.8 GPRESSAVG: 1787800 639.792 -33.7131 214.051 -12.0494 416.015 43.9741 183.781 55.2452 -1094.75 ENERGY: 1787800 6513.3546 12307.1149 5122.4898 232.1224 -113564.6332 1305.1585 1.2433 0.0000 34985.4390 -53097.7108 306.5207 -88083.1498 -52915.6327 309.2030 -12551.7053 -28.2631 454120.4401 -9.1230 -12.9825 SMD 1787900 -24.2364 -4.02569 -13.2316 0 -0 50.7585 PRESSURE: 1787900 -11671.8 -184.712 14.6811 -184.712 -11833.5 386.984 -10.4294 397.758 -13067.7 GPRESSURE: 1787900 784.055 -122.037 60.7301 -9.27139 578.558 256.37 83.7444 313.45 -576.16 PRESSAVG: 1787900 625.695 -28.2522 31.8731 -28.2522 302.032 75.1531 5.32999 81.3012 -994.035 GPRESSAVG: 1787900 626.118 -29.579 22.9476 -32.0705 304.837 66.106 -12.5203 88.4826 -995.277 ENERGY: 1787900 6366.5317 12248.8630 5081.2728 257.6116 -113530.5914 1157.8226 1.2267 0.0000 35202.7353 -53214.5279 308.4245 -88417.2632 -53020.8142 309.1627 -12191.0203 262.1508 454451.4319 -22.1026 -21.4407 SMD 1788000 -24.8066 -4.38267 -13.1451 0 -0 44.6822 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1788000 -11220.4 -44.286 -145.709 -44.286 -11794.3 104.23 -166.252 112.346 -13058.2 GPRESSURE: 1788000 923.583 -139.937 303.349 -168.03 879.292 205.673 60.7039 14.6082 -765.823 PRESSAVG: 1788000 733.822 -28.1413 75.9027 -28.1413 356.89 66.699 54.2775 75.5649 -1036.48 GPRESSAVG: 1788000 728.424 -21.9276 74.1913 -44.4925 358.675 77.6508 53.2359 62.2617 -1036.68 TIMING: 1788000 CPU: 41613.6, 0.0233963/step Wall: 41613.6, 0.0233963/step, 27.3737 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1788000 6280.4325 12201.2982 5063.2640 230.4740 -113813.6943 1403.6000 1.5499 0.0000 35385.0829 -53247.9928 310.0221 -88633.0756 -53060.4705 308.5180 -12024.3199 345.6837 454064.6682 18.0780 16.8057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1788000 WRITING COORDINATES TO DCD FILE AT STEP 1788000 WRITING COORDINATES TO RESTART FILE AT STEP 1788000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1788000 FINISHED WRITING RESTART VELOCITIES SMD 1788100 -24.2589 -4.54083 -13.3491 0 -0 58.789 PRESSURE: 1788100 -12017.3 -321.462 -191.154 -321.462 -12005.6 -222.066 -225.445 -206.011 -13172.2 GPRESSURE: 1788100 487.566 -308.096 -108.262 -240.199 182.649 -175.885 -43.2345 -29.9026 -804.978 PRESSAVG: 1788100 721.449 -28.6295 84.8816 -28.6295 312.579 61.5652 57.181 74.5726 -1013.27 GPRESSAVG: 1788100 721.836 -45.4423 88.9071 -19.6836 313.584 63.9616 62.7834 73.2877 -1021.65 ENERGY: 1788100 6465.6869 12305.6229 5061.8233 238.1740 -113592.0829 1296.3544 2.6059 0.0000 35058.5089 -53163.3067 307.1609 -88221.8155 -52978.2742 308.7349 -12398.3690 -44.9209 454842.9042 6.9203 4.5913 SMD 1788200 -23.2435 -4.35876 -13.6275 0 -0 78.0593 PRESSURE: 1788200 -11730.7 -96.06 -225.738 -96.06 -12199.1 -157.121 -251.084 -141.843 -13090.7 GPRESSURE: 1788200 480.908 -152.596 -63.2699 -168.322 315.862 -16.2844 -269.456 63.0039 -1129.42 PRESSAVG: 1788200 781.649 -106.799 7.66614 -106.799 308.979 -146.858 -22.0269 -131.602 -1042.28 GPRESSAVG: 1788200 769.631 -93.363 4.32344 -116.546 309.059 -146.925 -20.2063 -122.4 -1031.39 ENERGY: 1788200 6459.1771 12102.6374 5079.2615 254.4569 -113693.9436 1288.9758 2.0609 0.0000 35229.1031 -53278.2708 308.6555 -88507.3739 -53088.7628 308.9419 -12340.1602 -110.8848 454427.4721 16.1160 15.7680 LDB: ============= START OF LOAD BALANCING ============== 41662.7 LDB: ============== END OF LOAD BALANCING =============== 41662.7 SMD 1788300 -23.3097 -4.22443 -12.9801 0 -0 33.0083 PRESSURE: 1788300 -11030.2 320.724 182.011 320.724 -11286 -198.77 164.304 -192.671 -12498.2 GPRESSURE: 1788300 1111.63 103.592 183.134 112.401 680.994 -21.2383 66.9207 49.061 -983.179 PRESSAVG: 1788300 797.532 -43.9093 84.8381 -43.9093 215.243 -60.451 65.6905 -48.5684 -1011.09 GPRESSAVG: 1788300 803.464 -45.9281 84.0855 -32.4379 206.073 -68.1426 60.5516 -51.2991 -1020.44 ENERGY: 1788300 6354.2906 12238.5257 5092.7801 259.6649 -113353.1808 1098.4937 1.8478 0.0000 35107.9873 -53199.5908 307.5943 -88307.5781 -53019.5603 308.0420 -11604.8253 269.8134 454981.5074 0.5610 -3.6336 LDB: ============= START OF LOAD BALANCING ============== 41665 LDB: TIME 41665 LOAD: AVG 1.5403 MAX 1.58318 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25753 LDB: TIME 41665 LOAD: AVG 1.5403 MAX 1.58318 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25753 LDB: ============== END OF LOAD BALANCING =============== 41665 SMD 1788400 -24.3226 -4.01195 -12.4889 0 0 -1.1857 PRESSURE: 1788400 -11278.5 -263.587 99.5278 -263.587 -11865.9 -201.25 87.0876 -191.552 -13121.4 GPRESSURE: 1788400 819.99 -312.253 297.656 -309.269 192.563 70.3214 248.217 -42.1361 -1502.52 PRESSAVG: 1788400 822.963 14.9922 91.1746 14.9922 312.703 -79.8768 76.9394 -73.3916 -1112.36 GPRESSAVG: 1788400 828.702 11.0049 98.2931 19.0231 317.226 -80.3887 82.5339 -70.3502 -1101.15 ENERGY: 1788400 6358.8316 12136.7976 5066.3548 250.6310 -113281.9582 1081.3534 2.0622 0.0000 35148.7210 -53237.2067 307.9512 -88385.9277 -53046.7051 308.4712 -12088.6097 -163.3233 454916.3646 7.7682 14.9266 SMD 1788500 -24.3468 -3.81884 -12.7221 0 -0 14.9483 PRESSURE: 1788500 -11395.8 80.154 211.798 80.154 -11915.8 -191.77 191.729 -176.506 -13001.7 GPRESSURE: 1788500 776.261 -16.0901 160.585 49.336 18.2278 -200.902 65.8357 46.7051 -1193.19 PRESSAVG: 1788500 757.711 -73.9889 24.1656 -73.9889 237.304 -18.8532 10.4981 -5.28698 -1006.73 GPRESSAVG: 1788500 757.016 -66.1818 8.15924 -79.0789 230.665 -13.344 15.0662 -3.26113 -1007.07 ENERGY: 1788500 6385.4627 12094.5577 5126.7953 255.8663 -113337.5092 1228.6580 2.2942 0.0000 35043.3567 -53200.5184 307.0281 -88243.8750 -53015.0152 307.6740 -12104.4535 -132.8998 455663.4239 -3.9061 -6.4623 SMD 1788600 -23.8318 -3.69448 -12.9539 0 -0 30.9826 PRESSURE: 1788600 -11199 147.236 -18.1223 147.236 -11864.2 -162.298 -43.5582 -148.381 -13180 GPRESSURE: 1788600 796.376 196.443 52.2593 82.6714 478.878 -40.7833 -117.109 -151.801 -825.185 PRESSAVG: 1788600 763.383 -11.3135 -59.2664 -11.3135 336.533 -53.5095 -81.8983 -38.3921 -1053.25 GPRESSAVG: 1788600 756.048 -20.9654 -47.6074 -6.78032 343.159 -57.0967 -76.6639 -33.5488 -1051.9 ENERGY: 1788600 6396.4475 12311.6963 5000.2858 271.3050 -113547.2125 1172.4415 2.2423 0.0000 35178.4601 -53214.3338 308.2118 -88392.7939 -53029.9205 308.3729 -12081.0482 150.0231 455506.8743 15.5559 15.7677 SMD 1788700 -23.2646 -3.73626 -13.0476 0 -0 37.4208 PRESSURE: 1788700 -11299.9 99.0441 40.5098 99.0441 -12068.9 -141.367 26.6482 -135.097 -13292.5 GPRESSURE: 1788700 816.015 78.4107 51.875 155.649 87.2041 -53.6302 -67.6994 -209.596 -1164.52 PRESSAVG: 1788700 725.328 96.4538 18.0477 96.4538 318.54 22.5011 -4.03573 33.6908 -1119.37 GPRESSAVG: 1788700 733.095 114.343 16.9684 90.4833 321.378 35.1913 -11.0737 23.4298 -1120.92 ENERGY: 1788700 6368.2779 12287.3897 5067.2810 251.5399 -113250.7748 998.3446 0.9239 0.0000 35067.2367 -53209.7812 307.2373 -88277.0178 -53023.4519 309.1817 -12220.4544 -87.0994 455231.3126 -25.1659 -22.1502 SMD 1788800 -23.6322 -3.58507 -13.2585 0 -0 52.0042 PRESSURE: 1788800 -11579.9 297.112 29.2302 297.112 -12389.5 -223.414 9.49932 -228.03 -13312.7 GPRESSURE: 1788800 725.853 221.088 -85.6464 49.6539 -38.6899 -64.2293 77.5528 -165.631 -1322.99 PRESSAVG: 1788800 735.626 122.766 -0.714355 122.766 358.936 102.048 -19.6548 105.961 -1109.94 GPRESSAVG: 1788800 734.837 121.388 9.08563 112.181 356.539 93.5065 -25.9704 99.2476 -1113.21 ENERGY: 1788800 6338.7757 12207.8559 5133.4333 270.7891 -113257.8797 972.5404 1.6309 0.0000 35181.6205 -53151.2339 308.2395 -88332.8544 -52956.8467 308.2717 -12427.3593 -211.9432 456720.3481 -5.1249 -7.2789 SMD 1788900 -23.6272 -4.02587 -13.2987 0 -0 54.7279 PRESSURE: 1788900 -11611.9 0.292291 -498.765 0.292291 -12560.7 -17.711 -513.567 -12.995 -13001.8 GPRESSURE: 1788900 833.321 189.891 -296.999 2.88887 269.691 17.6646 -251.539 -10.1089 -622.13 PRESSAVG: 1788900 835.054 55.0093 -8.8659 55.0093 181.812 120.52 -26.6779 121.986 -999.956 GPRESSAVG: 1788900 838.01 37.1558 -28.3361 75.1369 188.528 114.964 -19.1817 140.747 -996.727 ENERGY: 1788900 6514.8406 12350.4589 5076.4542 255.4636 -113868.7681 1483.4657 1.1478 0.0000 35116.0226 -53070.9146 307.6647 -88186.9372 -52885.8739 308.5007 -12391.4844 160.2940 454862.3575 5.6368 9.9370 SMD 1789000 -24.0993 -4.13648 -13.5129 0 -0 69.539 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1789000 -11448.9 -144.032 -229.446 -144.032 -11769.3 49.5425 -243.867 60.2449 -13087.3 GPRESSURE: 1789000 815.461 -50.076 9.9716 -142.772 466.771 63.5424 70.4356 67.0481 -860.304 PRESSAVG: 1789000 738.198 0.774671 -15.7481 0.774671 252.909 209.468 -29.5253 213.723 -1032.66 GPRESSAVG: 1789000 736.221 3.60373 -1.50527 6.69309 246.169 211.827 -28.0681 209.505 -1035.86 TIMING: 1789000 CPU: 41637, 0.0234195/step Wall: 41637, 0.0234195/step, 27.3943 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1789000 6384.0284 12243.8122 5089.5667 255.5251 -113500.8619 1168.0451 0.7724 0.0000 35251.0311 -53108.0809 308.8476 -88359.1120 -52921.2031 309.0329 -12101.8258 140.6428 455796.7523 -13.8521 -17.8244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1789000 WRITING COORDINATES TO DCD FILE AT STEP 1789000 WRITING COORDINATES TO RESTART FILE AT STEP 1789000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1789000 FINISHED WRITING RESTART VELOCITIES SMD 1789100 -24.0421 -3.79396 -13.5156 0 -0 69.6578 PRESSURE: 1789100 -12086.2 -156.127 -107.045 -156.127 -12446.8 -216.621 -122.184 -208.819 -13768.3 GPRESSURE: 1789100 623.55 -20.4793 32.9424 50.1443 -54.521 -34.1956 -87.8912 52.6075 -1644.87 PRESSAVG: 1789100 817.566 -76.9747 -17.5028 -76.9747 404.232 65.6768 -35.6015 77.0116 -1189.4 GPRESSAVG: 1789100 818.574 -65.472 -8.75219 -93.3879 403.001 60.8859 -45.0953 71.2237 -1180.05 ENERGY: 1789100 6479.1449 12228.8815 5089.0082 261.8889 -113476.0319 1225.3604 0.8624 0.0000 35073.8871 -53116.9984 307.2956 -88190.8855 -52934.3197 309.0626 -12767.1272 -358.6151 456020.7495 10.8006 13.8405 SMD 1789200 -24.0536 -3.79086 -13.5136 0 -0 69.4534 PRESSURE: 1789200 -11545.4 14.8495 -147.067 14.8495 -11553.6 -197.578 -173.082 -194.526 -13091.1 GPRESSURE: 1789200 777.66 3.577 -168.62 58.4966 946.489 -27.0074 -170.038 41.0786 -824.179 PRESSAVG: 1789200 732.718 9.89828 -80.8303 9.89828 364.657 140.813 -101.505 144.107 -1119.81 GPRESSAVG: 1789200 737.337 8.27495 -89.1584 10.8963 365.169 147.163 -93.5362 138.899 -1127.62 ENERGY: 1789200 6429.9747 12209.3958 4998.4630 252.2156 -113398.6314 1117.8183 3.4599 0.0000 35217.2533 -53170.0508 308.5517 -88387.3041 -52990.1745 308.2273 -12063.3838 299.9900 454622.8205 -7.4788 -8.3710 SMD 1789300 -23.7346 -4.02852 -13.0534 0 -0 37.4045 PRESSURE: 1789300 -11368.7 -128.563 -185.891 -128.563 -11912.8 -194 -217.692 -187.252 -12608.5 GPRESSURE: 1789300 1160.45 -116.702 -216.532 -107.352 497.443 -154.531 -101.754 -78.5932 -347.848 PRESSAVG: 1789300 784.098 -65.7793 77.4061 -65.7793 248.508 158.853 46.4528 165.479 -985.122 GPRESSAVG: 1789300 772.196 -64.9019 67.2038 -76.5265 253.956 147.791 40.4533 174.828 -988.994 ENERGY: 1789300 6411.1535 12259.6554 5013.1676 253.0027 -113550.9589 1269.1387 3.2549 0.0000 35166.4000 -53175.1861 308.1061 -88341.5861 -52985.1235 308.9363 -11963.3275 436.6823 453498.9708 15.8280 12.3860 SMD 1789400 -23.8276 -4.22071 -12.8801 0 -0 25.2984 PRESSURE: 1789400 -12172.1 -347.451 134.542 -347.451 -12374.8 111.378 109.037 118.721 -13281.7 GPRESSURE: 1789400 385.396 -196.7 140.469 -189.597 -26.247 132.194 301.176 255.59 -999.472 PRESSAVG: 1789400 781.604 -24.0224 -50.5907 -24.0224 388.311 126.505 -81.1182 134.654 -1102.17 GPRESSAVG: 1789400 784.237 -32.9402 -43.6849 -11.896 381.926 130.342 -83.664 124.134 -1100.97 ENERGY: 1789400 6427.0138 12299.3128 5029.8807 260.0007 -113462.7229 1030.4951 2.5273 0.0000 35291.2786 -53122.2139 309.2002 -88413.4926 -52932.8021 309.0616 -12609.5247 -213.4410 454429.9902 22.5829 21.7305 SMD 1789500 -24.1743 -4.62022 -12.8346 0 -0 22.0689 PRESSURE: 1789500 -11666.6 105.339 -62.0182 105.339 -11996.2 -14.9632 -88.6484 -0.629031 -12849.9 GPRESSURE: 1789500 844.236 56.061 52.6609 -5.45124 415.363 216.869 -137.984 22.8375 -755.172 PRESSAVG: 1789500 624.06 -24.4359 -45.1933 -24.4359 436.772 19.6635 -70.6081 28.3008 -975.349 GPRESSAVG: 1789500 628.3 -15.8425 -43.393 -32.7492 437.883 27.8745 -72.3661 36.9416 -976.416 ENERGY: 1789500 6427.8055 12379.1023 5034.2668 261.0483 -113366.4493 1059.1686 2.2472 0.0000 35075.4925 -53127.3181 307.3097 -88202.8106 -52945.7689 308.2799 -12170.8716 168.1425 453860.4492 28.4943 29.9223 SMD 1789600 -24.3903 -4.49972 -13.1946 0 -0 47.0088 PRESSURE: 1789600 -11304 287.985 35.6048 287.985 -11393.8 459.558 18.506 479.37 -13526.7 GPRESSURE: 1789600 676.022 130.928 166.992 149.672 578.068 171.606 36.2484 406.277 -1224.34 PRESSAVG: 1789600 577.229 46.3978 51.9005 46.3978 356.779 59.3268 31.5802 78.3961 -985.925 GPRESSAVG: 1789600 576.842 45.3667 46.2379 52.1995 358.001 62.0625 33.6961 81.2975 -985.359 ENERGY: 1789600 6299.3508 12142.8347 5020.9062 245.6181 -113657.2307 1254.4390 2.5271 0.0000 35552.8406 -53138.7143 311.4919 -88691.5549 -52944.8151 308.7805 -12074.8681 9.9157 453647.2719 -17.3058 -16.8391 SMD 1789700 -23.9234 -4.16935 -13.0298 0 -0 35.4874 PRESSURE: 1789700 -11389.4 324.447 248.528 324.447 -11507.1 -16.1214 238.585 2.30663 -13228.4 GPRESSURE: 1789700 687.915 43.6009 125.905 115.286 407.367 -86.2343 300.81 86.4477 -1218.69 PRESSAVG: 1789700 716.599 -2.38181 68.1583 -2.38181 381.388 -51.0858 57.1456 -33.9884 -1057.03 GPRESSAVG: 1789700 717.103 -2.51948 67.7867 5.57635 379.075 -54.0133 55.5897 -27.0218 -1054.44 ENERGY: 1789700 6458.4803 12305.1512 5040.0237 235.8102 -113322.3234 1022.1296 1.7740 0.0000 35030.3723 -53228.5822 306.9143 -88258.9545 -53043.8482 309.5383 -12041.6169 -41.1350 454504.4660 13.6532 13.9116 SMD 1789800 -23.1919 -3.56434 -12.5955 0 -0 5.24883 PRESSURE: 1789800 -11525.1 295.999 270.711 295.999 -11845.7 -31.9612 258.166 -20.1161 -12987.4 GPRESSURE: 1789800 778.588 -21.4461 260.551 208.79 364.158 117.156 136.299 130.712 -974.904 PRESSAVG: 1789800 749.348 72.0084 42.0327 72.0084 419.379 15.8332 30.4083 31.7922 -1125.53 GPRESSAVG: 1789800 744.323 55.105 39.6583 59.9462 419.074 10.0515 29.3657 27.9122 -1119.69 ENERGY: 1789800 6418.5986 12202.7435 5058.7681 252.7274 -113521.8875 1325.5261 1.7412 0.0000 35017.7312 -53244.0514 306.8036 -88261.7826 -53061.4283 307.6755 -12119.3968 55.9474 454518.0469 14.3979 14.5692 SMD 1789900 -23.5748 -3.45789 -12.2617 0 0 -18.0151 PRESSURE: 1789900 -11724 -462.367 -108.791 -462.367 -11750.9 -290.077 -121.494 -282.519 -13039.2 GPRESSURE: 1789900 468.394 -264.699 139.938 -300.687 423.483 -130.139 100.089 -123.95 -967.477 PRESSAVG: 1789900 749.039 -4.71547 -43.48 -4.71547 301.219 -69.2364 -57.8488 -59.6935 -974.704 GPRESSAVG: 1789900 749.71 7.38266 -45.658 7.24029 307.41 -60.453 -53.0974 -63.683 -988.51 ENERGY: 1789900 6444.0351 12351.3103 5097.7814 250.3590 -113581.8734 1214.1427 1.7107 0.0000 34987.6809 -53234.8533 306.5403 -88222.5342 -53048.2989 308.2207 -12171.3302 -25.2002 455206.9061 25.1845 22.8699 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1790000 -23.3518 -3.51285 -12.54 0 -0 1.25039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1790000 -10795.5 -47.302 -196.78 -47.302 -11591.8 -107.014 -217.509 -105.859 -12801.6 GPRESSURE: 1790000 1421.96 -277.215 -35.0888 -213.415 491.174 80.1174 40.3516 -15.2241 -437.706 PRESSAVG: 1790000 780.93 -86.6826 -46.6303 -86.6826 325.426 -70.7833 -62.6264 -67.9764 -1071.74 GPRESSAVG: 1790000 785.88 -83.0223 -45.9281 -95.7794 327.693 -63.3087 -59.0635 -70.278 -1067.46 TIMING: 1790000 CPU: 41660.4, 0.0234058/step Wall: 41660.4, 0.0234058/step, 27.3718 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790000 6320.8518 12222.6892 5117.9265 219.2321 -113759.6491 1481.1262 1.5602 0.0000 35208.8115 -53187.4516 308.4777 -88396.2632 -52997.4893 308.9889 -11729.6148 491.8093 454643.1619 11.5394 15.3726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1790000 WRITING COORDINATES TO DCD FILE AT STEP 1790000 WRITING COORDINATES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART VELOCITIES SMD 1790100 -23.4447 -3.83267 -12.6362 0 -0 7.86264 PRESSURE: 1790100 -11144.3 -0.912905 -87.273 -0.912905 -12316.7 22.1926 -104.487 33.6366 -13345.8 GPRESSURE: 1790100 802.905 -96.9781 49.4488 56.9575 122.934 13.5869 -104.93 130.76 -1185.64 PRESSAVG: 1790100 731.661 -11.845 -70.9606 -11.845 294.812 -78.4345 -90.1702 -72.5818 -1087.42 GPRESSAVG: 1790100 723.309 -10.2893 -65.4398 -14.1528 295.502 -85.4012 -95.5602 -69.5173 -1083.72 ENERGY: 1790100 6431.3054 12181.3659 5090.0567 254.3786 -113304.9243 1219.7037 2.3994 0.0000 35035.9528 -53089.7617 306.9632 -88125.7145 -52898.7739 308.8897 -12268.9446 -86.5990 456193.2617 -20.3157 -21.6345 SMD 1790200 -24.2443 -4.74032 -12.8867 0 -0 25.2035 PRESSURE: 1790200 -11050.4 -199.821 249.504 -199.821 -11774.4 -133.806 228.945 -122.284 -12294.3 GPRESSURE: 1790200 1191.63 -40.6678 321.733 -170.197 601.72 -113.227 149.489 45.0878 -203.784 PRESSAVG: 1790200 764.835 3.42107 43.8489 3.42107 265.089 -18.5141 25.658 -7.92999 -1004.38 GPRESSAVG: 1790200 776.064 -3.96871 51.7618 9.178 259.642 -16.6684 23.6335 -4.17905 -1001.01 ENERGY: 1790200 6494.4077 12153.5797 5047.7366 253.3062 -113767.9739 1501.4055 2.7097 0.0000 35234.7296 -53080.0990 308.7048 -88314.8285 -52897.0144 309.2201 -11706.3605 529.8537 455324.2359 8.5150 11.5636 SMD 1790300 -24.4958 -4.92714 -12.7777 0 -0 17.5556 PRESSURE: 1790300 -11230.4 -304.885 -274.692 -304.885 -12033 -397.994 -289.903 -390.102 -13388.5 GPRESSURE: 1790300 639 -354.604 -165.248 -241.646 131.643 -377.016 -62.753 -238.799 -1601.18 PRESSAVG: 1790300 798.838 -1.83304 -3.98924 -1.83304 329.005 -67.6249 -23.2792 -59.5152 -1109.29 GPRESSAVG: 1790300 791.775 -1.58781 -8.02368 0.560121 327.476 -81.6823 -22.5866 -65.074 -1113.18 ENERGY: 1790300 6474.2562 12292.2703 5052.4457 270.1311 -113230.2254 991.7155 1.9230 0.0000 35140.1075 -53007.3761 307.8758 -88147.4836 -52819.7925 309.3036 -12217.2918 -276.8443 457341.1928 6.1850 2.0220 SMD 1790400 -24.3855 -4.50854 -12.4839 0 0 -2.92275 PRESSURE: 1790400 -11096.1 261.715 442.928 261.715 -12143.4 9.13939 432.354 14.8682 -12814.9 GPRESSURE: 1790400 942.281 152.729 433.345 124.118 189.287 284.94 343.045 235.753 -963.767 PRESSAVG: 1790400 799.881 21.5106 72.1659 21.5106 233.882 -50.4788 57.3506 -42.2727 -1026.75 GPRESSAVG: 1790400 802.049 21.6296 65.6855 19.4012 242.519 -33.3701 58.9775 -46.1152 -1027.9 ENERGY: 1790400 6422.4132 12252.0940 5103.3610 245.4773 -113408.8556 1057.8994 2.8005 0.0000 35296.3850 -53028.4252 309.2450 -88324.8102 -52840.9367 309.4499 -12018.1347 55.9338 455770.7354 2.3373 5.5558 SMD 1790500 -23.7727 -4.23883 -12.5074 0 0 -1.35934 PRESSURE: 1790500 -11039.5 -16.7092 143.968 -16.7092 -12085.5 -139.934 133.324 -139.568 -12909.3 GPRESSURE: 1790500 889.203 153.688 122.382 -90.8652 43.1821 103.098 99.6565 133.256 -820.548 PRESSAVG: 1790500 732.024 90.3012 39.4966 90.3012 312.544 -78.0598 30.9409 -78.2644 -1076.12 GPRESSAVG: 1790500 736.95 90.6621 39.0721 88.8902 310.927 -88.3447 25.0883 -73.1239 -1078.15 ENERGY: 1790500 6476.4324 12370.4878 5044.0032 245.7339 -113263.6825 1009.8876 3.0283 0.0000 35067.6867 -53046.4227 307.2413 -88114.1094 -52856.7326 309.1383 -12011.4344 37.2791 455843.1651 -10.5165 -10.0913 SMD 1790600 -23.3966 -4.12705 -12.3598 0 0 -11.6864 PRESSURE: 1790600 -11939.7 162.91 13.3785 162.91 -12522.3 -21.1274 4.72273 -22.658 -13932.8 GPRESSURE: 1790600 524.891 121.809 202.326 -41.3323 49.8921 60.4173 102.453 2.48481 -1648.59 PRESSAVG: 1790600 800.669 24.6964 -27.4332 24.6964 344.941 -51.0737 -36.9717 -52.0196 -1087.06 GPRESSAVG: 1790600 801.68 18.9045 -24.8781 19.7179 331.308 -54.8788 -33.8044 -55.4329 -1076.26 ENERGY: 1790600 6496.5543 12187.6000 5091.6239 245.8310 -113735.9240 1340.7996 2.1899 0.0000 35344.8280 -53026.4973 309.6694 -88371.3253 -52838.5328 309.8184 -12798.2706 -357.9349 455205.4310 19.5150 18.9079 SMD 1790700 -23.3501 -3.71768 -12.5754 0 -0 3.22712 PRESSURE: 1790700 -11151.7 -40.7124 277.851 -40.7124 -12138.4 190.007 262.925 187.928 -12676.7 GPRESSURE: 1790700 1184.32 -263.441 154.37 -67.8459 544.838 117.33 27.2288 -26.8699 -694.181 PRESSAVG: 1790700 821.115 22.91 34.3062 22.91 267.989 -39.0729 24.2961 -38.3219 -1118.22 GPRESSAVG: 1790700 818.323 28.1599 21.053 33.9227 277.887 -34.1445 33.4251 -35.2464 -1133.79 ENERGY: 1790700 6404.9398 12268.1042 5054.0988 239.1661 -113374.2613 1310.3338 1.7542 0.0000 35115.2648 -52980.5995 307.6581 -88095.8644 -52800.2312 309.3929 -11988.9276 344.9933 456086.1997 -9.7056 -12.5260 SMD 1790800 -23.5205 -3.54317 -12.4665 0 0 -4.40871 PRESSURE: 1790800 -11304.6 179.9 41.2653 179.9 -12807.7 90.4247 33.4876 91.0939 -13249.7 GPRESSURE: 1790800 830.345 15.5236 135.157 -167.14 -168.287 164.57 130.367 90.5052 -1246.96 PRESSAVG: 1790800 850.487 -36.8389 70.8426 -36.8389 273.176 44.3875 56.7446 40.6475 -1070.05 GPRESSAVG: 1790800 845.27 -35.2676 75.9853 -43.5163 275.516 45.2546 44.3794 33.1883 -1066.47 ENERGY: 1790800 6425.3695 12247.6949 5126.2323 239.2101 -113462.2362 1131.9422 2.5462 0.0000 35271.9327 -53017.3084 309.0307 -88289.2411 -52827.9660 309.3812 -12454.0082 -194.9668 456672.4943 17.8699 18.1055 SMD 1790900 -23.5481 -3.87721 -12.4813 0 0 -3.45323 PRESSURE: 1790900 -10969.2 -256.137 128.508 -256.137 -12411.1 -329.393 128.928 -318.579 -13086 GPRESSURE: 1790900 1250.86 -276.286 53.9423 -284.989 188.646 -152.99 52.8413 -240.639 -923.929 PRESSAVG: 1790900 848.902 -71.4002 82.9841 -71.4002 197.348 -45.314 81.6469 -38.1389 -1067.57 GPRESSAVG: 1790900 850.948 -78.7294 89.6592 -71.3676 196.43 -51.7924 78.8086 -30.5219 -1059.94 ENERGY: 1790900 6488.2479 12183.4624 5091.4380 255.9874 -113837.2507 1492.8680 3.3332 0.0000 35340.9519 -52980.9620 309.6354 -88321.9138 -52795.5937 309.5385 -12155.4484 171.8605 455460.0158 -7.1073 -4.1872 SMD 1791000 -23.8381 -4.14775 -12.2111 0 0 -22.2932 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1791000 -11596.9 216.055 67.5992 216.055 -11790.1 -234.513 56.0252 -230.419 -13215.4 GPRESSURE: 1791000 807.178 93.1207 160.282 212.19 547.182 -195.482 66.3444 -306.906 -898.491 PRESSAVG: 1791000 818.084 24.7337 84.593 24.7337 378.853 -30.0536 82.1031 -24.3984 -1157.53 GPRESSAVG: 1791000 820.521 34.1585 79.2848 20.987 370.496 -22.6587 81.3259 -30.5195 -1156.85 TIMING: 1791000 CPU: 41683.9, 0.0234646/step Wall: 41683.9, 0.0234646/step, 27.4341 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1791000 6511.0295 12079.8540 5099.2498 259.0344 -113822.4502 1497.7088 5.5822 0.0000 35411.4500 -52958.5416 310.2531 -88369.9916 -52771.9967 309.7698 -12200.7965 151.9563 455489.6216 13.1370 11.3878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1791000 WRITING COORDINATES TO DCD FILE AT STEP 1791000 WRITING COORDINATES TO RESTART FILE AT STEP 1791000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1791000 FINISHED WRITING RESTART VELOCITIES SMD 1791100 -23.6313 -4.62474 -12.0756 0 0 -31.7777 PRESSURE: 1791100 -11171.9 227.934 24.8961 227.934 -12237.1 44.2871 15.7765 40.2589 -13672.4 GPRESSURE: 1791100 935.447 3.39484 191.734 17.3146 115.128 39.4753 124.815 4.06403 -1396.68 PRESSAVG: 1791100 869.675 81.3434 77.8568 81.3434 411.297 -15.1449 67.0304 -17.0552 -1273.44 GPRESSAVG: 1791100 870.187 74.4283 88.618 85.8977 409.625 -13.5969 72.8259 -3.12247 -1277.79 ENERGY: 1791100 6467.0525 12208.0156 5128.0123 244.9756 -113781.2979 1485.1806 3.2617 0.0000 35220.2163 -53024.5832 308.5776 -88244.7996 -52837.2147 309.3046 -12360.4751 -115.3694 456001.2814 2.5096 0.6751 SMD 1791200 -23.3269 -4.34169 -11.6971 0 0 -58.1439 PRESSURE: 1791200 -11572.4 132.106 281.274 132.106 -12234.6 2.32259 272.332 -8.19557 -13469.1 GPRESSURE: 1791200 551.227 203.752 185.755 174.958 186.516 15.1253 467.205 -48.0795 -1232.34 PRESSAVG: 1791200 916.67 -65.956 72.6708 -65.956 349.344 -69.1122 63.2903 -76.9713 -1261.65 GPRESSAVG: 1791200 911.972 -67.3994 82.0599 -66.2337 354.07 -79.4148 55.8626 -91.1049 -1262.23 ENERGY: 1791200 6451.9932 12160.9624 5070.2617 260.9180 -113444.9477 1311.5177 1.9927 0.0000 35183.3525 -53003.9495 308.2547 -88187.3021 -52818.7588 309.1110 -12425.3614 -164.8660 456692.5865 1.4563 1.2703 SMD 1791300 -23.1985 -3.7096 -11.7052 0 0 -57.6561 PRESSURE: 1791300 -11545.1 68.8521 225.7 68.8521 -12072.5 -44.7803 223.047 -47.2439 -13549.6 GPRESSURE: 1791300 693.718 147.391 242.035 -76.6387 119.908 69.7393 187.494 15.7989 -1176.74 PRESSAVG: 1791300 715.753 25.9361 156.688 25.9361 290.864 -40.8336 151.631 -48.0266 -1023.5 GPRESSAVG: 1791300 711.435 42.3629 128.263 17.8189 301.464 -35.7314 152.335 -43.1394 -1027.74 ENERGY: 1791300 6335.8769 12249.4930 5095.0042 265.2004 -113613.6747 1318.3180 0.7306 0.0000 35386.4388 -52962.6128 310.0340 -88349.0516 -52773.8208 309.4943 -12389.0319 -121.0379 457249.3672 -5.6267 -4.9471 SMD 1791400 -23.5194 -3.74264 -11.9926 0 0 -37.7545 PRESSURE: 1791400 -11396.5 245.742 97.8991 245.742 -11574.2 -179.492 96.03 -184.282 -13781.9 GPRESSURE: 1791400 773.792 111.1 -3.65764 146.282 239.187 -82.6404 49.5246 -150.429 -1629.88 PRESSAVG: 1791400 844.165 37.8955 98.6789 37.8955 341.646 -46.5228 92.188 -46.6774 -1215 GPRESSAVG: 1791400 840.457 28.0789 116.941 51.1909 323.069 -35.7164 102.091 -48.0933 -1209.1 ENERGY: 1791400 6438.5132 12221.5693 5076.1047 241.8631 -113355.0802 1341.4792 1.6302 0.0000 35234.8510 -52799.0694 308.7059 -88033.9204 -52615.0498 310.0015 -12250.8749 -205.6340 457096.3929 -9.7312 -15.1905 SMD 1791500 -23.8353 -4.26979 -12.2802 0 0 -17.8399 PRESSURE: 1791500 -10694.8 -162.706 -111.923 -162.706 -11020.8 -169.55 -116.678 -182.38 -12619.9 GPRESSURE: 1791500 1139.08 74.5006 225.766 -87.1883 793.805 -21.4149 213.39 -26.8877 -455.385 PRESSAVG: 1791500 818.415 12.731 80.4941 12.731 252.945 -21.0856 77.0599 -30.7445 -1141.94 GPRESSAVG: 1791500 824.618 22.492 74.3971 4.1339 261.208 -29.5929 77.2047 -26.1455 -1140.76 ENERGY: 1791500 6328.1748 12308.2955 5095.2060 252.9309 -113670.0506 1703.3350 1.5007 0.0000 35122.8643 -52857.7432 307.7247 -87980.6076 -52676.7528 310.2625 -11445.1662 492.5013 456369.4686 -23.5282 -18.3126 SMD 1791600 -23.5621 -4.29149 -12.7032 0 -0 11.4789 PRESSURE: 1791600 -10957.1 14.0498 119.105 14.0498 -12035.6 -424.013 124.4 -425.209 -13828.8 GPRESSURE: 1791600 926.074 82.2646 348.737 172.355 34.6329 -63.7056 241.809 -230.82 -1549.62 PRESSAVG: 1791600 880.707 103.562 43.2778 103.562 325.294 -25.5073 43.0568 -32.4761 -1195.27 GPRESSAVG: 1791600 882.976 95.1634 38.0442 99.7983 327.286 -22.637 48.5971 -31.4884 -1194.19 ENERGY: 1791600 6373.8423 12260.6260 5031.8957 263.1957 -113229.0578 1080.9922 1.2003 0.0000 35420.7158 -52796.5897 310.3343 -88217.3055 -52614.6663 310.3513 -12273.8396 -196.3044 457064.2826 3.5754 5.3568 SMD 1791700 -23.7553 -4.02823 -12.5012 0 0 -2.62929 PRESSURE: 1791700 -11454.2 50.4936 95.1395 50.4936 -11713.4 -200.161 101.612 -211.262 -13840.1 GPRESSURE: 1791700 760.574 63.8177 34.7103 -105.537 437.348 -35.9649 60.8141 -23.3832 -1499.37 PRESSAVG: 1791700 911.812 44.9236 21.2951 44.9236 435.193 37.8257 25.0924 31.4102 -1294.04 GPRESSAVG: 1791700 915.334 53.9605 35.9139 39.6559 433.322 28.7503 12.5734 31.0031 -1297.02 ENERGY: 1791700 6477.0519 12338.3211 5092.0011 253.1203 -113733.4194 1416.6639 1.1731 0.0000 35342.0710 -52813.0171 309.6452 -88155.0880 -52628.5857 310.7413 -12335.9078 -100.4838 457408.5902 17.6544 17.2135 SMD 1791800 -24.2203 -3.86091 -12.4769 0 0 -4.38077 PRESSURE: 1791800 -11510.7 360.11 -165.443 360.11 -11952.4 234.591 -157.504 225.641 -13588.8 GPRESSURE: 1791800 573.215 170.699 -116.133 135.469 80.116 234.476 -97.7691 235.473 -1574.57 PRESSAVG: 1791800 774.377 107.595 137.654 107.595 352.886 104.562 144.158 94.1843 -1179.14 GPRESSAVG: 1791800 769.491 95.2426 120.284 123.489 351.859 112.387 150.759 87.0064 -1177.12 ENERGY: 1791800 6431.9373 12337.5193 5029.3719 243.7567 -113464.0478 1217.7439 1.2840 0.0000 35384.4352 -52817.9995 310.0164 -88202.4347 -52636.8371 310.0586 -12350.6138 -307.0803 458032.7741 -17.2911 -18.5885 SMD 1791900 -24.1554 -3.79348 -12.4701 0 0 -4.92376 PRESSURE: 1791900 -11403.2 390.41 52.7362 390.41 -11841.2 241.779 41.5553 234.731 -13358.7 GPRESSURE: 1791900 713.633 137.303 87.5212 110.099 317.613 335.271 159.822 98.5277 -1217.31 PRESSAVG: 1791900 778.415 54.8776 -17.8475 54.8776 260.428 142.453 -20.0065 133.658 -1101.91 GPRESSAVG: 1791900 784.82 55.6717 -7.63844 48.1829 266.685 147.265 -25.7308 125.394 -1110.54 ENERGY: 1791900 6468.3197 12411.9654 5037.4410 257.3254 -113588.4600 1350.6930 0.7258 0.0000 35280.4803 -52781.5095 309.1056 -88061.9898 -52594.3222 310.4321 -12201.0304 -62.0227 456271.6602 -21.0237 -19.6781 SMD 1792000 -23.6359 -4.146 -12.5749 0 -0 2.28699 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1792000 -10827 145.161 -87.0556 145.161 -11709 -84.5389 -109.468 -93.4275 -13417.3 GPRESSURE: 1792000 1335.46 58.5934 -125.202 -25.6433 675.803 -50.4956 93.3004 -157.442 -1147.46 PRESSAVG: 1792000 871.997 144.557 108.327 144.557 491.241 60.1477 88.6237 50.2957 -1362.3 GPRESSAVG: 1792000 866.649 141.985 104.394 137.115 489.317 60.0307 88.0713 54.5938 -1351.83 TIMING: 1792000 CPU: 41707.3, 0.0234108/step Wall: 41707.3, 0.0234108/step, 27.3647 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1792000 6427.3777 12373.7630 5073.7452 233.1741 -113610.3067 1400.2001 1.6734 0.0000 35314.5927 -52785.7806 309.4045 -88100.3732 -52602.7537 310.1324 -11984.4559 287.9342 455874.1988 0.3126 1.3772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1792000 WRITING COORDINATES TO DCD FILE AT STEP 1792000 WRITING COORDINATES TO RESTART FILE AT STEP 1792000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1792000 FINISHED WRITING RESTART VELOCITIES SMD 1792100 -23.4294 -4.53416 -13.0478 0 -0 35.0697 PRESSURE: 1792100 -11346.9 -22.8769 236.424 -22.8769 -11673.5 159.759 216.265 144.484 -13334.2 GPRESSURE: 1792100 832.29 168.739 167.36 -34.8874 497.231 -37.5268 153.774 31.0269 -1319.47 PRESSAVG: 1792100 875.042 95.0451 62.6853 95.0451 342.366 104.29 46.1169 90.3443 -1260.45 GPRESSAVG: 1792100 884.24 100.385 66.7191 103.053 337.504 95.6264 49.4106 95.1483 -1258.75 ENERGY: 1792100 6463.8429 12332.0078 5073.0938 234.1815 -113339.6804 1303.1270 3.3306 0.0000 35113.3418 -52816.7550 307.6413 -87930.0968 -52638.1166 309.7463 -12118.1930 3.3502 457254.2970 -14.3473 -12.3363 SMD 1792200 -23.2879 -5.18435 -12.9223 0 -0 26.2829 PRESSURE: 1792200 -11261.9 -182.384 -212.244 -182.384 -11702 15.9814 -216.949 12.5096 -13245.8 GPRESSURE: 1792200 1065.37 -165.99 -78.1542 -79.7441 579.981 -1.03775 -103.338 -188.129 -1006.97 PRESSAVG: 1792200 831.411 57.0015 34.2106 57.0015 431.505 161.341 20.2917 153.644 -1233.87 GPRESSAVG: 1792200 821.327 61.5301 37.1091 55.3078 438.52 161.992 13.2667 156.108 -1230.55 ENERGY: 1792200 6299.8540 12335.8566 5073.6257 251.0130 -113361.3899 1450.4408 2.0767 0.0000 35084.7000 -52863.8229 307.3903 -87948.5229 -52672.8606 308.5693 -12069.9092 212.7950 457458.6034 9.6828 9.7658 LDB: ============= START OF LOAD BALANCING ============== 41756.4 LDB: ============== END OF LOAD BALANCING =============== 41756.4 SMD 1792300 -23.4253 -4.72914 -12.542 0 0 -0.211412 PRESSURE: 1792300 -11300 155.861 15.2701 155.861 -11203.5 366.728 9.58554 362.07 -13281.8 GPRESSURE: 1792300 1099.85 137.31 -151.11 49.1188 719.049 326.439 -238.039 209.633 -1042.12 PRESSAVG: 1792300 858.884 64.2408 -48.6937 64.2408 368.132 93.8489 -53.6497 91.8921 -1177.87 GPRESSAVG: 1792300 863.166 59.53 -57.6111 71.6167 365.906 94.784 -37.0107 105.266 -1181.2 ENERGY: 1792300 6386.3423 12167.9186 5104.5239 257.2610 -113344.4040 1404.7929 0.5257 0.0000 35101.8062 -52921.2333 307.5402 -88023.0395 -52731.7436 308.7660 -11928.4138 258.9285 456656.1403 16.3832 15.9570 LDB: ============= START OF LOAD BALANCING ============== 41758.7 LDB: TIME 41758.7 LOAD: AVG 1.54037 MAX 1.59098 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25831 LDB: TIME 41758.7 LOAD: AVG 1.54037 MAX 1.59098 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25831 LDB: ============== END OF LOAD BALANCING =============== 41758.7 SMD 1792400 -23.0865 -4.62564 -12.2116 0 0 -23.2306 PRESSURE: 1792400 -11740.2 215.182 124.327 215.182 -12217.8 -145.443 116.752 -144.952 -13703.4 GPRESSURE: 1792400 327.654 128.592 -87.9316 154.671 -119.543 -199.167 119.587 -91.4391 -1583.52 PRESSAVG: 1792400 842.573 18.9922 -5.41443 18.9922 432.129 132.06 -11.433 124.436 -1254.6 GPRESSAVG: 1792400 833.424 28.6301 -3.11593 13.8011 427.05 138.434 -19.7062 110.809 -1255.06 ENERGY: 1792400 6439.8152 12338.0584 5068.7434 262.3752 -113006.4815 970.7495 0.7954 0.0000 35150.5648 -52775.3795 307.9674 -87925.9444 -52590.1768 309.4704 -12553.7819 -458.4713 457881.5789 6.7006 1.8054 SMD 1792500 -23.1675 -4.48363 -12.2875 0 0 -18.027 PRESSURE: 1792500 -11387.5 -39.9647 120.204 -39.9647 -12344.2 431.218 117.791 420.752 -13275.2 GPRESSURE: 1792500 803.224 129.576 -84.2222 -157.246 274.64 412.357 90.4912 378.912 -1154.33 PRESSAVG: 1792500 862.973 50.7437 65.6175 50.7437 318.887 149.484 61.5334 142.018 -1142.68 GPRESSAVG: 1792500 863.102 39.4735 77.6657 47.0002 324.537 146.053 59.123 148.004 -1143.28 ENERGY: 1792500 6412.1285 12281.5319 5045.0490 239.3312 -113288.0192 1108.8134 1.2707 0.0000 35360.3464 -52839.5481 309.8054 -88199.8945 -52661.1627 309.7045 -12335.6448 -25.4873 456703.7608 13.0586 14.7855 SMD 1792600 -23.9005 -4.97339 -12.0099 0 0 -37.3841 PRESSURE: 1792600 -11468.2 -497.432 39.9785 -497.432 -12038.2 296.945 39.9348 286.59 -12907.1 GPRESSURE: 1792600 528.673 -254.447 56.4692 -224.631 90.0481 345.987 -70.3922 331.067 -1043.97 PRESSAVG: 1792600 843.446 4.71884 87.3746 4.71884 333.895 184.654 86.4187 176.069 -1147.86 GPRESSAVG: 1792600 849.653 20.0676 79.5176 13.9551 336.41 183.411 89.4292 168.509 -1156.45 ENERGY: 1792600 6294.9819 12264.6335 5064.4436 241.7656 -113233.3808 1249.2520 1.1520 0.0000 35225.1666 -52891.9856 308.6210 -88117.1522 -52709.7016 309.7907 -12137.8089 -141.7486 456838.7523 9.8286 9.8699 SMD 1792700 -23.8973 -5.34916 -12.3704 0 0 -12.4121 PRESSURE: 1792700 -11500.4 -93.033 -55.2658 -93.033 -11585.7 476.227 -60.7923 465.75 -12604.8 GPRESSURE: 1792700 693.99 -81.2721 -21.2668 16.0103 576.123 322.963 -44.6915 324.979 -670.693 PRESSAVG: 1792700 819.983 11.8686 -36.8295 11.8686 235.275 149.601 -39.3604 136.136 -1058.39 GPRESSAVG: 1792700 826.044 -2.7454 -28.0167 8.84722 227.064 147.252 -45.2276 139.343 -1055.26 ENERGY: 1792700 6340.6621 12136.9714 5005.0447 271.6676 -113489.5250 1269.2888 0.9222 0.0000 35529.3473 -52935.6208 311.2860 -88464.9681 -52748.5732 309.1828 -11896.9394 199.8068 455631.8877 -1.0441 -0.7184 SMD 1792800 -23.6776 -5.17154 -12.8853 0 -0 23.2938 PRESSURE: 1792800 -10866.4 -32.433 -3.91081 -32.433 -11602.8 338.901 -5.56385 332.67 -13455.3 GPRESSURE: 1792800 1313.71 231.987 197.496 170.671 758.514 112.872 -15.8107 146.815 -1250.74 PRESSAVG: 1792800 920.341 76.8447 -7.60501 76.8447 358.868 77.0467 -8.71918 68.7205 -1282.4 GPRESSAVG: 1792800 915.155 55.7361 -19.9125 94.5497 365.543 82.6553 3.01043 63.9216 -1275.79 ENERGY: 1792800 6375.3487 12319.9256 5052.2871 256.7886 -113931.6537 1695.8358 1.2879 0.0000 35353.2746 -52876.9055 309.7434 -88230.1800 -52690.9214 309.9936 -11974.8358 273.8270 455793.7365 -1.0641 1.6345 SMD 1792900 -24.1452 -5.12584 -12.7934 0 -0 16.8443 PRESSURE: 1792900 -12017.9 127.712 48.6547 127.712 -12150.1 140.173 39.4737 139.547 -13682.6 GPRESSURE: 1792900 203.096 228.15 131.101 222.814 35.6263 118.498 98.7412 102.919 -1526.14 PRESSAVG: 1792900 802.044 52.5956 -21.4914 52.5956 353.591 105.514 -28.8548 100.526 -1179.58 GPRESSAVG: 1792900 802.923 79.5568 -10.9465 33.4011 347.854 98.4578 -53.1633 103.062 -1175.97 ENERGY: 1792900 6415.4650 12166.0146 5076.8921 245.6839 -113065.1812 960.2922 1.8882 0.0000 35383.8099 -52815.1353 310.0109 -88198.9452 -52628.1192 309.3263 -12616.8418 -429.1383 457487.7067 -7.9831 -8.3965 SMD 1793000 -23.9427 -4.50809 -12.482 0 0 -4.86375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1793000 -11756.2 134.704 -370.181 134.704 -11584 -58.2899 -371.303 -58.2947 -13269.6 GPRESSURE: 1793000 672.149 13.117 -77.1525 145.956 675.38 -37.7482 -107.934 -98.0189 -954.352 PRESSAVG: 1793000 724.685 145.372 -0.607661 145.372 494.295 79.7638 -5.69643 79.0795 -1138.35 GPRESSAVG: 1793000 723.95 136.65 -0.873611 138.333 489.754 83.2315 9.92387 83.916 -1144.81 TIMING: 1793000 CPU: 41730.7, 0.0233818/step Wall: 41730.7, 0.0233818/step, 27.3242 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1793000 6402.9113 12182.7131 5143.8126 250.1137 -113417.1620 1437.6939 0.8733 0.0000 35290.6033 -52708.4407 309.1943 -87999.0440 -52527.0562 309.7332 -12203.2757 131.0589 456732.7529 26.8782 22.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1793000 WRITING COORDINATES TO DCD FILE AT STEP 1793000 WRITING COORDINATES TO RESTART FILE AT STEP 1793000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1793000 FINISHED WRITING RESTART VELOCITIES SMD 1793100 -23.4067 -3.88096 -12.3801 0 0 -12.01 PRESSURE: 1793100 -11367.4 400.307 -187.55 400.307 -11429 26.5486 -199.737 22.1008 -13574.5 GPRESSURE: 1793100 753.933 174.879 42.9572 89.9593 764.748 -144.121 145.131 -151.448 -1355.42 PRESSAVG: 1793100 752.248 119.046 13.0284 119.046 388.975 -46.2433 8.68196 -48.719 -1182.8 GPRESSAVG: 1793100 751.247 119.509 11.8259 121.188 393.123 -51.3556 11.3446 -50.263 -1180.62 ENERGY: 1793100 6286.0547 12256.9472 5054.8983 248.1426 -113315.6321 1183.2732 1.0848 0.0000 35524.7680 -52760.4633 311.2459 -88285.2313 -52573.7529 310.6751 -12123.6181 54.4206 457456.1728 -13.8598 -12.0842 SMD 1793200 -22.994 -4.14983 -12.4796 0 0 -5.17244 PRESSURE: 1793200 -11156.9 621.727 -79.19 621.727 -11469.5 104.844 -99.5464 102.303 -13184.2 GPRESSURE: 1793200 735.326 328.837 -130.431 132.717 106.379 43.7775 -46.2461 126.098 -1227.16 PRESSAVG: 1793200 826.74 40.3217 115.539 40.3217 351.94 50.7089 100.344 49.4609 -1228.84 GPRESSAVG: 1793200 829.524 36.2059 115.672 53.5252 348.868 59.7722 87.074 54.6678 -1232 ENERGY: 1793200 6263.0338 12235.8993 5065.9879 241.7152 -113259.2488 1287.0198 0.8349 0.0000 35448.8777 -52715.8803 310.5810 -88164.7580 -52527.2272 309.8463 -11936.8683 -128.4862 456522.5029 -16.7211 -17.8701 SMD 1793300 -23.7062 -4.62723 -12.2224 0 0 -23.1114 PRESSURE: 1793300 -11641.7 296.261 -183.95 296.261 -11752.1 134.642 -199.741 131.05 -13508.2 GPRESSURE: 1793300 504.263 308.863 -161.157 75.2805 53.8552 263.734 -233.165 51.0984 -1288.72 PRESSAVG: 1793300 747.73 115.215 134.349 115.215 316.65 52.401 116.127 48.1287 -978.48 GPRESSAVG: 1793300 750.382 124.898 119.744 110.685 324.55 38.6719 122.174 47.3793 -978.107 ENERGY: 1793300 6343.2703 12219.6507 5054.4772 245.8993 -113284.7458 1335.5879 1.4493 0.0000 35302.5900 -52781.8211 309.2993 -88084.4111 -52598.9305 309.6383 -12300.6320 -243.5323 456632.4858 28.6330 32.2751 SMD 1793400 -23.8648 -4.65396 -12.4631 0 0 -6.4514 PRESSURE: 1793400 -10559.5 62.6402 163.933 62.6402 -11403.8 -150.065 155.994 -162.749 -12961.1 GPRESSURE: 1793400 1637.07 176.363 378.564 84.7469 952.811 -78.9317 278.754 33.4991 -748.268 PRESSAVG: 1793400 861.176 125.656 77.5596 125.656 244.353 71.8207 70.8966 64.9245 -1160.45 GPRESSAVG: 1793400 859.907 128.369 92.0682 122.911 238.693 76.6675 68.9837 54.4186 -1157.78 ENERGY: 1793400 6346.0417 12224.8021 5101.3633 245.7724 -113774.0192 1622.8013 1.5850 0.0000 35450.0936 -52781.5597 310.5917 -88231.6534 -52601.2462 310.8742 -11641.4920 613.8695 455836.5375 -18.3069 -19.7267 SMD 1793500 -23.6315 -4.45776 -12.8339 0 -0 19.2362 PRESSURE: 1793500 -11696.2 68.7596 90.9549 68.7596 -11752.4 269.113 68.3579 257.524 -12773.8 GPRESSURE: 1793500 391.152 36.9207 318.228 184.791 234.313 205.689 -32.3344 130.311 -976.885 PRESSAVG: 1793500 822.128 99.8313 84.671 99.8313 261.956 44.7646 70.2166 31.5823 -1078.21 GPRESSAVG: 1793500 822.363 94.9592 78.3325 97.2726 262.38 41.3893 74.9646 32.565 -1086.11 ENERGY: 1793500 6435.0547 12219.9012 5050.4876 250.5811 -112846.3754 992.3481 1.3626 0.0000 35174.1696 -52722.4705 308.1742 -87896.6401 -52537.7180 309.9069 -12074.1420 -117.1402 457469.9131 1.9576 -0.4554 SMD 1793600 -23.4569 -4.16096 -12.8328 0 -0 19.0896 PRESSURE: 1793600 -12517.5 -26.1498 180.319 -26.1498 -11926.2 242.133 153.289 234.224 -13673 GPRESSURE: 1793600 -183.536 -16.181 338.999 -54.4077 97.6004 16.3864 129.038 11.0337 -1560.96 PRESSAVG: 1793600 626.604 105.735 99.8015 105.735 412.501 85.7145 71.5867 75.2461 -1052.32 GPRESSAVG: 1793600 621.834 103.494 91.8885 111.317 411.677 86.3983 69.4722 82.8954 -1051.52 ENERGY: 1793600 6441.0312 12337.1973 5099.2908 249.7446 -113142.5083 1136.1498 2.3612 0.0000 35124.9063 -52751.8271 307.7426 -87876.7333 -52567.5713 309.4090 -12705.5823 -548.9635 457710.2002 -4.4063 -6.0022 SMD 1793700 -23.6633 -3.96633 -12.46 0 0 -6.88102 PRESSURE: 1793700 -11413.6 365.807 145.065 365.807 -11701.6 -36.0395 120.216 -41.6982 -12819 GPRESSURE: 1793700 968.394 180.572 176.207 86.2092 376.625 -28.09 2.22033 -123.729 -771.844 PRESSAVG: 1793700 605.617 48.9506 173.092 48.9506 317.403 150.576 143.357 142.446 -963.017 GPRESSAVG: 1793700 605.344 48.089 189.071 37.8328 316.265 148.323 134.802 138.568 -962.187 ENERGY: 1793700 6431.6838 12214.1486 5048.6797 259.7189 -113079.1478 1100.0696 2.0234 0.0000 35312.3723 -52710.4514 309.3850 -88022.8237 -52526.6002 310.1612 -11978.0680 191.0585 456606.2793 -13.3326 -13.5262 SMD 1793800 -24.2134 -4.21778 -12.0734 0 0 -33.8115 PRESSURE: 1793800 -11641.6 111.166 299.453 111.166 -11249.4 299.115 283.206 292.13 -13185.2 GPRESSURE: 1793800 592.953 -142.461 128.935 -105.31 711.519 240.741 164.082 70.9851 -1087.44 PRESSAVG: 1793800 665.44 63.5125 180.085 63.5125 418.906 71.3568 160.688 63.7765 -1060.39 GPRESSAVG: 1793800 668.734 64.4974 166.972 76.2184 416.664 86.9511 162.793 71.2544 -1057.7 ENERGY: 1793800 6354.7090 12340.8139 5048.5940 248.2727 -113183.8723 1247.1042 2.2657 0.0000 35185.0989 -52757.0139 308.2700 -87942.1128 -52568.6754 310.0779 -12025.3961 72.3433 455710.7566 7.9841 9.2331 SMD 1793900 -24.027 -3.84384 -12.0641 0 0 -34.5236 PRESSURE: 1793900 -11384.2 48.5517 369.458 48.5517 -11095.7 106.488 343.544 94.5199 -12531.5 GPRESSURE: 1793900 798.689 -91.9818 308.052 112.535 758.454 108.376 164.353 68.8844 -581.789 PRESSAVG: 1793900 640.711 12.269 123.692 12.269 433.685 62.0444 102.445 49.5551 -1139.81 GPRESSAVG: 1793900 639.117 18.0199 122.596 10.6214 442.654 53.6824 115.277 47.9481 -1139.5 ENERGY: 1793900 6396.4225 12347.0583 5090.9347 254.3771 -113422.6937 1361.4043 2.2415 0.0000 35164.8230 -52805.4323 308.0923 -87970.2553 -52617.7032 310.4983 -11670.4711 325.1178 455861.1057 -21.8044 -19.2421 SMD 1794000 -23.718 -3.81316 -12.299 0 0 -18.2695 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1794000 -11705.8 -70.8666 84.5937 -70.8666 -11774.8 94.3778 52.2635 85.5009 -12521.3 GPRESSURE: 1794000 433.796 75.161 233.865 -102.725 -91.799 167.763 157.708 99.0527 -910.654 PRESSAVG: 1794000 679.27 -4.25568 152.846 -4.25568 298.535 111.627 123.886 101.505 -947.551 GPRESSAVG: 1794000 683.277 -16.386 158.899 -5.47911 306.273 113.753 120.626 104.347 -948.848 TIMING: 1794000 CPU: 41754, 0.0233319/step Wall: 41754, 0.0233319/step, 27.2594 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1794000 6427.0292 12236.3703 5074.6503 245.9779 -112952.5883 965.2098 2.8245 0.0000 35153.4237 -52847.1025 307.9924 -88000.5262 -52665.7381 309.4784 -12000.6353 -189.5525 456560.2668 10.0847 13.5674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1794000 WRITING COORDINATES TO DCD FILE AT STEP 1794000 WRITING COORDINATES TO RESTART FILE AT STEP 1794000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1794000 FINISHED WRITING RESTART VELOCITIES SMD 1794100 -23.6202 -4.10654 -12.2809 0 0 -19.601 PRESSURE: 1794100 -11701.7 113.719 -47.4599 113.719 -11816 -146.248 -81.4871 -157.492 -13523.8 GPRESSURE: 1794100 620.27 191.189 97.9534 93.0969 348.091 -73.9565 126.528 -88.2059 -1176.71 PRESSAVG: 1794100 671.383 3.53406 188.797 3.53406 344.597 173.052 155.833 165.756 -973.589 GPRESSAVG: 1794100 668.934 4.29591 194.754 -5.77899 338.537 170.515 154.681 177.164 -970.695 ENERGY: 1794100 6406.2539 12203.3182 5011.0805 265.2754 -113326.6601 1301.8294 2.9028 0.0000 35324.9189 -52811.0812 309.4950 -88136.0000 -52631.6156 309.3760 -12347.1562 -69.4511 456015.9213 14.1303 12.2587 SMD 1794200 -23.4842 -4.24177 -12.2761 0 0 -20.0046 PRESSURE: 1794200 -11506.4 152.673 379.058 152.673 -11643.2 8.51723 358.86 -0.189347 -13314.9 GPRESSURE: 1794200 976.378 35.6087 299.245 119.993 841.791 9.85717 317.275 -96.0077 -957.216 PRESSAVG: 1794200 673.994 51.9272 166.671 51.9272 346.073 65.9575 136.432 55.3111 -1076.21 GPRESSAVG: 1794200 673.531 51.1087 150.627 53.3428 341.774 65.4323 141.801 39.3602 -1074.47 ENERGY: 1794200 6399.4908 12141.5502 5049.6293 254.8459 -112966.9974 1111.4623 2.2702 0.0000 35231.4451 -52776.3036 308.6760 -88007.7488 -52587.4262 309.5277 -12154.8147 286.9846 456595.7318 -18.7130 -19.7229 SMD 1794300 -23.1591 -4.53069 -12.4628 0 0 -7.10222 PRESSURE: 1794300 -11977.3 272.675 119.931 272.675 -11783.7 -144.656 108.465 -155.06 -13379.4 GPRESSURE: 1794300 228.326 78.6368 282.415 81.6745 198.192 -82.9679 213.9 -72.2238 -1443.85 PRESSAVG: 1794300 659.596 49.8992 153.218 49.8992 389.514 -0.859059 140.381 -12.8175 -1041.39 GPRESSAVG: 1794300 662.117 46.0188 159.849 55.5924 388.285 -0.577908 139.24 -11.3403 -1054.31 ENERGY: 1794300 6505.5928 12297.7214 5017.1656 253.8298 -113263.8804 1069.5812 3.0121 0.0000 35357.9581 -52759.0194 309.7844 -88116.9775 -52573.7423 308.7616 -12380.1646 -339.1111 456467.8453 2.5737 -1.3013 SMD 1794400 -23.1997 -4.43024 -12.588 0 -0 1.52737 PRESSURE: 1794400 -11410 -50.1023 287.931 -50.1023 -11602.8 139.019 277.709 137.907 -13062.6 GPRESSURE: 1794400 458.96 -109.826 216.365 -94.428 567.594 68.3026 129.521 93.826 -945.888 PRESSAVG: 1794400 655.575 68.2022 235.502 68.2022 461.361 98.8247 224.193 96.7978 -1114.49 GPRESSAVG: 1794400 660.295 74.1772 234.208 73.1966 458.48 103.368 212.684 90.5692 -1111.97 ENERGY: 1794400 6359.7772 12167.2820 5031.3571 255.5149 -113312.1810 1138.4402 2.8379 0.0000 35543.8818 -52813.0899 311.4134 -88356.9717 -52618.5174 310.2353 -12025.1332 26.8888 456617.5029 0.8142 2.2679 SMD 1794500 -23.1798 -3.75061 -12.5864 0 -0 1.34989 PRESSURE: 1794500 -11491.6 -199.216 185.483 -199.216 -11816.6 -76.7452 158.729 -79.2095 -13192.7 GPRESSURE: 1794500 535.224 85.0415 121.459 -136.283 220.213 142.853 117.837 128.17 -1313.32 PRESSAVG: 1794500 583.039 99.3842 193.534 99.3842 426.171 82.6474 171.73 80.8272 -1095.88 GPRESSAVG: 1794500 583.263 105.917 202.528 96.5536 432.059 92.5439 171.439 82.5642 -1095.93 ENERGY: 1794500 6369.7944 12288.2253 4985.6226 235.4070 -113422.6715 1238.2116 3.0176 0.0000 35492.2511 -52810.1419 310.9610 -88302.3930 -52615.2498 309.9692 -12166.9732 -185.9596 457453.0168 -28.8915 -26.8678 SMD 1794600 -23.5892 -3.73114 -12.9846 0 -0 28.9436 PRESSURE: 1794600 -11266.6 285.347 391.381 285.347 -11696.3 -351.24 366.219 -352.202 -12610.9 GPRESSURE: 1794600 707.521 363.394 213.696 178.441 310.243 11.0549 167.891 137.87 -891.906 PRESSAVG: 1794600 721.571 71.2866 262.721 71.2866 417.912 7.11985 235.932 6.35152 -1093.95 GPRESSAVG: 1794600 718.132 55.6949 258.368 72.2711 417.184 -0.297057 234.532 9.77646 -1093.16 ENERGY: 1794600 6396.2140 12245.6409 5034.8475 248.2523 -113316.5667 1302.8400 1.6222 0.0000 35207.0512 -52880.0986 308.4623 -88087.1498 -52693.8820 310.2561 -11857.9440 41.9527 456386.4155 15.1777 14.0516 SMD 1794700 -23.6246 -4.39821 -12.5226 0 0 -3.22073 PRESSURE: 1794700 -11068.5 71.6253 485.563 71.6253 -11290.2 -121.417 460.189 -132.28 -12803.1 GPRESSURE: 1794700 1071.78 299.741 345.907 118.117 590.434 166.101 -70.8213 175.39 -702.875 PRESSAVG: 1794700 799.691 -27.5465 213.639 -27.5465 347.604 -44.1084 186.917 -48.3952 -1134.98 GPRESSAVG: 1794700 800.047 -19.6737 206.979 -29.0762 347.477 -48.2468 185.728 -48.4757 -1127.96 ENERGY: 1794700 6363.0853 12257.3381 5074.5505 262.9603 -113161.7010 993.4428 2.1009 0.0000 35323.0266 -52885.1966 309.4784 -88208.2232 -52695.9288 309.0584 -11720.5822 319.7803 456148.2436 4.1067 6.5227 SMD 1794800 -24.1416 -4.44854 -12.4728 0 0 -6.75214 PRESSURE: 1794800 -12181.1 89.241 162.212 89.241 -12353.6 -79.0422 141.744 -91.201 -14091 GPRESSURE: 1794800 439.531 161.879 -19.3495 156.342 38.1528 -9.69964 -13.5021 -141.488 -1988.67 PRESSAVG: 1794800 776.34 -52.8738 102.455 -52.8738 367.793 56.622 77.2919 44.3497 -1159.54 GPRESSAVG: 1794800 777.557 -53.7205 111.419 -60.8982 365.954 64.2548 80.6757 44.7437 -1156.81 ENERGY: 1794800 6331.9604 12324.4777 5030.7970 236.2008 -113135.0501 1015.8711 2.2414 0.0000 35269.5248 -52923.9768 309.0096 -88193.5016 -52736.2243 309.4326 -12875.2564 -503.6614 456369.1748 -5.1364 -4.4336 SMD 1794900 -24.0189 -4.59881 -12.9679 0 -0 27.5746 PRESSURE: 1794900 -11622.1 -87.002 -57.903 -87.002 -11666.3 -119.364 -76.4489 -128.863 -13263.6 GPRESSURE: 1794900 1030.14 -260.174 12.1816 -330.608 822.847 -64.9352 76.6178 -225.489 -1007.61 PRESSAVG: 1794900 847.601 15.0267 86.9884 15.0267 452.82 -39.9366 65.0751 -51.6843 -1301.99 GPRESSAVG: 1794900 852.003 12.7342 94.1622 16.2975 447.106 -47.7979 71.0332 -47.2053 -1310.39 ENERGY: 1794900 6354.9545 12366.9706 5018.8510 239.4789 -113331.8561 1181.1143 2.4172 0.0000 35211.1263 -52956.9433 308.4980 -88168.0696 -52769.8776 309.6075 -12183.9953 281.7925 455452.6512 -0.5238 -3.7587 SMD 1795000 -23.633 -4.41566 -13.334 0 -0 52.9441 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1795000 -11649.3 163.952 642.08 163.952 -12002.5 63.8594 614.631 61.2631 -13952.9 GPRESSURE: 1795000 616.259 -94.8522 464.136 35.17 227.373 92.6948 418.754 79.3706 -1594.01 PRESSAVG: 1795000 872.194 -79.6016 53.5577 -79.6016 314.232 -55.7735 29.5625 -63.0628 -1294.14 GPRESSAVG: 1795000 856.62 -68.9688 48.6312 -77.2926 313.014 -43.18 35.8792 -71.6245 -1282.69 TIMING: 1795000 CPU: 41777.4, 0.0233844/step Wall: 41777.4, 0.0233844/step, 27.3143 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1795000 6438.0097 12317.2490 5033.1946 259.2601 -113165.9965 1066.4207 2.0384 0.0000 35161.0574 -52888.7665 308.0593 -88049.8239 -52705.8425 309.6599 -12534.9054 -250.1273 456156.3965 -35.9043 -37.6871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1795000 WRITING COORDINATES TO DCD FILE AT STEP 1795000 WRITING COORDINATES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART VELOCITIES SMD 1795100 -23.9399 -4.23981 -13.4996 0 -0 64.3763 PRESSURE: 1795100 -11159.5 75.2268 304.189 75.2268 -11629.9 -161.681 272.259 -155.041 -13222.6 GPRESSURE: 1795100 1074.95 -46.1021 157.888 92.021 506.085 -158.244 262.519 -36.555 -1082.81 PRESSAVG: 1795100 858.527 18.2888 227.577 18.2888 490.413 4.84432 196.744 7.7666 -1256.48 GPRESSAVG: 1795100 867.625 2.38732 228.065 17.1185 496.433 -6.86301 186.254 6.06829 -1264.37 ENERGY: 1795100 6471.4082 12147.1896 5028.9509 239.0383 -113336.8981 1233.0350 2.4569 0.0000 35386.4594 -52828.3598 310.0341 -88214.8192 -52644.3478 309.6721 -12003.9826 166.0754 454981.8836 30.8193 33.2307 SMD 1795200 -24.0793 -4.41593 -12.8838 0 -0 21.528 PRESSURE: 1795200 -11242.3 239.948 393.241 239.948 -11647.6 110.634 368.541 98.0063 -13559.4 GPRESSURE: 1795200 745.85 222.326 349.859 108.247 178.867 153.658 475.126 198.754 -1357.01 PRESSAVG: 1795200 831.584 91.5533 178.401 91.5533 425.868 110.169 149.725 108.574 -1272.14 GPRESSAVG: 1795200 832.139 97.1581 178.826 87.906 425.995 109.542 141.61 111.993 -1273.18 ENERGY: 1795200 6446.9910 12248.9953 5031.1995 230.1975 -113095.2954 956.4856 2.8788 0.0000 35368.9948 -52809.5528 309.8811 -88178.5477 -52627.5625 309.5353 -12149.7659 -144.0986 455717.3156 -4.8967 -5.0149 SMD 1795300 -24.1373 -4.61509 -12.8833 0 -0 21.421 PRESSURE: 1795300 -11324.7 305.435 328.046 305.435 -11423.5 -237.157 304.926 -260.121 -13566.4 GPRESSURE: 1795300 859.776 -20.0073 423.379 124.07 514.846 -48.1728 268.82 -17.5083 -1196.78 PRESSAVG: 1795300 908.086 46.5517 155.04 46.5517 315.141 -48.6453 132.653 -67.2097 -1340.42 GPRESSAVG: 1795300 908.782 46.0149 153.172 53.9024 319.506 -55.0355 141.564 -50.7848 -1330.73 ENERGY: 1795300 6309.6512 12292.0396 5050.2263 257.8024 -113228.2567 1091.7904 3.0217 0.0000 35396.9445 -52826.7807 310.1260 -88223.7251 -52637.6391 310.1039 -12104.8406 59.2795 455535.3618 -39.0634 -34.1475 SMD 1795400 -24.028 -4.30586 -12.8106 0 -0 16.297 PRESSURE: 1795400 -11376 102.911 -70.1771 102.911 -12288 -7.49448 -83.4171 -26.7438 -14005.8 GPRESSURE: 1795400 589.009 74.9097 39.3876 140.469 -69.4775 -116.928 -88.0129 -75.0138 -1592.41 PRESSAVG: 1795400 824.091 40.7787 252.546 40.7787 434.772 -33.6878 237.989 -60.6896 -1181.22 GPRESSAVG: 1795400 826 51.9298 254.27 41.6322 437.52 -28.2937 228.822 -75.974 -1186.83 ENERGY: 1795400 6408.2480 12432.7271 5019.0152 241.9287 -113263.8239 1097.3507 1.2721 0.0000 35300.7468 -52762.5353 309.2832 -88063.2821 -52574.0891 310.0346 -12556.5837 -357.6258 455567.8539 25.8802 25.5648 SMD 1795500 -23.7409 -4.20704 -12.5155 0 0 -4.27297 PRESSURE: 1795500 -10832.8 -39.977 183.138 -39.977 -11315.2 -120.861 179.952 -138.135 -13769.3 GPRESSURE: 1795500 1214.43 -72.8736 292.224 22.5478 775.369 -33.6759 330.852 -170.434 -1260.01 PRESSAVG: 1795500 820.276 68.8163 175.28 68.8163 316.626 -62.6142 168.204 -83.1638 -1276.04 GPRESSAVG: 1795500 816.853 62.8023 175.095 70.6811 312.151 -54.6703 180.776 -79.2431 -1274.61 ENERGY: 1795500 6355.3431 12233.0278 5036.0799 249.5157 -113103.5176 1050.8060 1.6091 0.0000 35455.5425 -52721.5936 310.6394 -88177.1361 -52542.4203 310.4825 -11972.4402 243.2607 456291.8262 -46.3800 -48.5356 SMD 1795600 -23.7164 -4.33718 -12.0051 0 0 -39.8036 PRESSURE: 1795600 -11642.8 70.668 503.452 70.668 -12033.9 -227.092 485.381 -234.015 -13567.4 GPRESSURE: 1795600 768.074 140.391 251.815 66.8604 165.277 77.9894 283.451 -192.46 -1331.72 PRESSAVG: 1795600 774.098 -8.66975 152.814 -8.66975 420.585 -89.2583 136.819 -101.729 -1147.96 GPRESSAVG: 1795600 780.062 -10.6098 156.535 -8.83655 410.084 -94.4854 121.003 -100.376 -1156.15 ENERGY: 1795600 6364.1612 12255.2643 5062.8636 272.7588 -113105.7061 1053.4236 0.9662 0.0000 35415.8460 -52680.4225 310.2916 -88096.2685 -52491.9357 310.8202 -12414.7189 -132.7887 455720.2679 15.5751 11.3327 SMD 1795700 -23.4459 -4.28089 -11.8747 0 0 -48.9323 PRESSURE: 1795700 -11710.8 202.524 528.819 202.524 -12235.6 -134.329 494.397 -138.541 -12897.7 GPRESSURE: 1795700 864.243 149.504 259.217 182.338 408.026 126.982 281.076 -10.9438 -870.069 PRESSAVG: 1795700 807.419 92.7098 112.008 92.7098 282.385 -54.9018 87.9174 -58.9338 -1112.22 GPRESSAVG: 1795700 804.182 97.3205 104.38 100.895 290.453 -59.4477 100.899 -62.4161 -1110.11 ENERGY: 1795700 6378.8492 12310.1557 5062.8740 255.8237 -113642.6143 1379.2894 2.4496 0.0000 35538.8694 -52714.3032 311.3695 -88253.1727 -52521.2287 310.3517 -12281.3607 134.0667 454460.3732 -7.4726 -5.1580 SMD 1795800 -23.3997 -4.32031 -12.0539 0 0 -36.5551 PRESSURE: 1795800 -11626.4 48.0916 482.422 48.0916 -11690.1 44.615 455.832 36.2046 -12913.3 GPRESSURE: 1795800 741.899 36.4394 185.877 68.7855 527.005 35.5578 320.622 46.9098 -953.655 PRESSAVG: 1795800 773.113 58.586 196.523 58.586 287.206 -108.751 168.745 -113.44 -1081.98 GPRESSAVG: 1795800 778.314 49.5709 195.262 46.9341 282.653 -101.413 167.149 -118.683 -1085.93 ENERGY: 1795800 6353.3272 12332.4026 5116.5015 229.8231 -113282.7764 1321.2870 3.0001 0.0000 35279.7424 -52646.6925 309.0992 -87926.4349 -52461.5087 310.7843 -12076.5771 105.0826 456335.9635 -7.2203 -8.3198 SMD 1795900 -23.5102 -4.78897 -12.4793 0 0 -7.06514 PRESSURE: 1795900 -11969.8 194.677 -239.661 194.677 -11544.9 -208.68 -257.695 -220.411 -13190.2 GPRESSURE: 1795900 627.818 93.0427 -314.29 142.922 461.766 -166.029 -288.029 -31.5719 -1167.41 PRESSAVG: 1795900 747.976 97.9365 166.97 97.9365 329.64 -101.413 146.421 -112.394 -1113.69 GPRESSAVG: 1795900 744.015 109.109 171.381 90.0591 329.753 -107.986 146.639 -104.758 -1105.67 ENERGY: 1795900 6298.8635 12350.3282 5030.6801 226.3392 -113294.3916 1195.5846 1.6133 0.0000 35525.8275 -52665.1553 311.2552 -88190.9827 -52476.8309 310.6753 -12234.9485 -25.9414 455468.1293 -12.0234 -10.6355 SMD 1796000 -23.7591 -5.35352 -12.6138 0 -0 2.21025 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1796000 -11545.8 -132.734 -74.5063 -132.734 -11489.1 236.377 -92.5001 224.148 -13183.1 GPRESSURE: 1796000 776.218 -205.318 -131.502 -68.1735 370.443 144.295 -128.951 169.931 -1346.32 PRESSAVG: 1796000 749.435 6.81846 171.155 6.81846 368.006 -42.2521 151.078 -57.4016 -1144.67 GPRESSAVG: 1796000 752.016 4.84555 175.25 14.6347 367.198 -42.2814 157.328 -57.5207 -1142.36 TIMING: 1796000 CPU: 41800.7, 0.0233068/step Wall: 41800.7, 0.0233068/step, 27.2172 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1796000 6291.5876 12457.7871 5033.8976 250.2638 -112870.2290 852.3909 2.2982 0.0000 35329.7492 -52652.2548 309.5373 -87982.0040 -52467.4215 310.5971 -12072.6669 -66.5515 455842.8286 -9.0762 -7.7140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1796000 WRITING COORDINATES TO DCD FILE AT STEP 1796000 WRITING COORDINATES TO RESTART FILE AT STEP 1796000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1796000 FINISHED WRITING RESTART VELOCITIES SMD 1796100 -23.3856 -5.51123 -12.8357 0 -0 17.5593 PRESSURE: 1796100 -11251.4 225.522 -74.4317 225.522 -12053.4 -215.022 -81.1681 -225.689 -13180.5 GPRESSURE: 1796100 814.571 138.2 30.7635 255.532 239.102 -18.645 209.905 -155.791 -987.998 PRESSAVG: 1796100 713.757 -3.53451 84.2095 -3.53451 411.13 -42.9674 71.0157 -51.0314 -1148.09 GPRESSAVG: 1796100 713.893 -8.53262 84.733 -4.77942 411.471 -46.0086 69.1001 -54.5505 -1154.44 ENERGY: 1796100 6360.0395 12237.1176 5067.1385 241.4720 -113320.8259 1266.1970 0.6285 0.0000 35401.3393 -52746.8935 310.1645 -88148.2328 -52552.3752 310.7340 -12161.7797 21.8918 454930.6656 -7.7345 -9.6905 SMD 1796200 -23.2058 -5.45205 -12.8811 0 -0 20.6393 PRESSURE: 1796200 -11076.4 133.849 84.293 133.849 -11378.3 -40.7309 80.068 -44.1135 -13282.1 GPRESSURE: 1796200 1283.72 -137.975 63.7737 30.1439 805.327 -32.164 162.13 -11.4944 -801.347 PRESSAVG: 1796200 783.791 103.298 18.7215 103.298 419.418 10.9838 17.0115 1.74709 -1171.72 GPRESSAVG: 1796200 780.068 102.054 20.2013 103.534 419.972 22.4117 19.8906 -1.14581 -1167.2 ENERGY: 1796200 6322.2455 12316.4664 5049.0699 244.5233 -113231.7710 1240.9213 0.8954 0.0000 35291.7432 -52765.9062 309.2043 -88057.6493 -52577.1503 309.8233 -11912.2487 429.2321 455325.5616 10.4949 10.9461 LDB: ============= START OF LOAD BALANCING ============== 41849.8 LDB: ============== END OF LOAD BALANCING =============== 41849.8 SMD 1796300 -23.2861 -4.95777 -12.3051 0 0 -19.4486 PRESSURE: 1796300 -11729.3 316.347 35.3566 316.347 -12456.1 -104.592 25.6366 -98.442 -13490.1 GPRESSURE: 1796300 589.718 232.638 132.544 178.262 -207.336 -108.391 17.4748 70.5856 -1320.32 PRESSAVG: 1796300 727.969 -48.7938 44.1189 -48.7938 431.052 17.2123 38.1758 17.93 -1129.24 GPRESSAVG: 1796300 727.074 -42.1198 38.9387 -49.2787 431.578 10.9503 28.8083 17.8318 -1133.19 ENERGY: 1796300 6329.1275 12340.0012 5031.0485 245.8850 -112855.6291 928.1131 0.7851 0.0000 35193.8050 -52786.8636 308.3462 -87980.6685 -52599.1278 309.9502 -12558.4831 -312.6467 456020.6512 9.9259 8.4869 LDB: ============= START OF LOAD BALANCING ============== 41852.1 LDB: TIME 41852.1 LOAD: AVG 1.54613 MAX 1.60278 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26334 LDB: TIME 41852.1 LOAD: AVG 1.54613 MAX 1.60278 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26334 LDB: ============== END OF LOAD BALANCING =============== 41852.1 SMD 1796400 -23.2534 -4.6475 -12.1182 0 0 -32.5057 PRESSURE: 1796400 -11409.4 -34.519 -83.3586 -34.519 -11751.8 17.9556 -97.1466 25.5242 -13334.3 GPRESSURE: 1796400 882.38 -262.47 -35.6105 38.041 276.689 -51.4264 -81.9128 38.5202 -1217.22 PRESSAVG: 1796400 756.816 39.9039 156.958 39.9039 351.794 -151.553 145.045 -142.167 -1093.84 GPRESSAVG: 1796400 748.531 40.4331 157.813 41.4039 353.3 -149.426 141.675 -137.958 -1093.71 ENERGY: 1796400 6356.8704 12336.1164 5010.6970 249.1445 -113006.6696 1023.6046 1.5813 0.0000 35266.9909 -52761.6644 308.9874 -88028.6554 -52579.6100 309.0798 -12165.1450 -19.3831 455416.8966 4.9226 2.7081 SMD 1796500 -23.6495 -4.31308 -12.2446 0 0 -23.7912 PRESSURE: 1796500 -11421.4 117.426 211.991 117.426 -12324.8 -30.9638 195.615 -27.6634 -13328.1 GPRESSURE: 1796500 737.457 -10.2882 282.103 173.923 -27.0758 -23.4871 90.5296 -7.37732 -1364.75 PRESSAVG: 1796500 732.774 -44.224 19.0851 -44.224 432.462 -59.5539 7.63895 -54.381 -1156.52 GPRESSAVG: 1796500 734.387 -51.8229 20.781 -44.7931 436.023 -63.7198 5.1042 -57.9913 -1164.87 ENERGY: 1796500 6416.9289 12265.1329 5029.9480 250.5845 -113461.9550 1315.6802 2.5183 0.0000 35411.1116 -52770.0505 310.2501 -88181.1621 -52590.3504 310.6538 -12358.1285 -218.1235 455841.1722 2.9068 1.8479 SMD 1796600 -23.1655 -4.56925 -12.6867 0 -0 6.85816 PRESSURE: 1796600 -11081.3 157.673 115.169 157.673 -11353.4 -114.002 89.1218 -111.313 -13221.6 GPRESSURE: 1796600 841.413 141.428 32.2112 169.06 603.803 -220.211 0.157905 -70.6919 -1188.3 PRESSAVG: 1796600 739.615 -13.8364 106.769 -13.8364 339.109 4.09666 85.8711 9.44782 -1120.96 GPRESSAVG: 1796600 742.611 1.84341 91.406 -15.2304 335.629 10.3055 99.7593 29.5841 -1108.22 ENERGY: 1796600 6287.2213 12331.1293 5070.4872 242.4759 -113392.4144 1261.9488 2.3279 0.0000 35403.7470 -52793.0770 310.1856 -88196.8241 -52605.1072 310.6376 -11885.4657 85.6397 455225.1517 -14.0788 -9.9933 SMD 1796700 -23.5674 -4.62204 -13.1091 0 -0 36.1339 PRESSURE: 1796700 -11020.1 -247.494 363.729 -247.494 -11930.6 -217.202 336.387 -218.162 -12511.3 GPRESSURE: 1796700 1064.2 -139.358 418.825 -205.869 214.917 -173.77 117.117 -167.088 -615.655 PRESSAVG: 1796700 798.383 -29.4471 53.8444 -29.4471 281.072 -80.8655 26.729 -79.6979 -1125.54 GPRESSAVG: 1796700 801.122 -46.4411 50.4336 -23.8782 281.866 -81.0181 14.7457 -88.5159 -1132.03 ENERGY: 1796700 6390.1942 12130.0730 5059.2787 248.6871 -113162.2204 1185.4353 3.6451 0.0000 35387.9791 -52756.9279 310.0475 -88144.9069 -52574.8406 309.8898 -11820.6678 221.1544 456163.8872 -15.3614 -16.3472 SMD 1796800 -24.0941 -4.33605 -13.5442 0 -0 66.2997 PRESSURE: 1796800 -11588.6 -76.357 -74.7447 -76.357 -11383.8 79.5237 -104.097 84.0678 -13669.1 GPRESSURE: 1796800 392.99 -44.5038 -81.4852 -25.9703 463.134 34.6092 13.3496 -72.593 -1520.59 PRESSAVG: 1796800 703.054 -64.3061 116.196 -64.3061 416.929 -18.9322 88.9053 -19.2201 -1155.24 GPRESSAVG: 1796800 704.942 -61.1857 133.319 -62.2745 414.866 -12.3203 86.3026 -32.406 -1148.82 ENERGY: 1796800 6353.4571 12267.7367 5071.4993 243.9659 -113118.3518 1095.7960 1.9867 0.0000 35441.1428 -52642.7674 310.5133 -88083.9102 -52451.6047 309.7968 -12213.8400 -221.4888 457497.1784 -11.7516 -9.6704 SMD 1796900 -24.1411 -4.1088 -13.2652 0 -0 46.8457 PRESSURE: 1796900 -11582.6 -224.944 281.643 -224.944 -11874 -149.044 243.431 -147.192 -12629.6 GPRESSURE: 1796900 801.539 -101.261 123.891 -58.8344 380.151 -75.1533 -163.307 -5.70524 -517.36 PRESSAVG: 1796900 751.1 73.7243 68.4487 73.7243 383.579 -98.9601 36.2354 -93.6261 -1159.22 GPRESSAVG: 1796900 748.355 78.321 65.7251 59.0378 387.465 -95.4457 39.2561 -86.9648 -1156.55 ENERGY: 1796900 6259.5082 12231.4270 5090.9539 234.1169 -113271.7329 1319.8093 2.8467 0.0000 35396.7334 -52736.3374 310.1242 -88133.0709 -52547.9025 309.8542 -12028.7453 221.4433 456727.9817 -8.1798 -6.9117 SMD 1797000 -24.0628 -4.06487 -12.5162 0 0 -5.26901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1797000 -11733.8 -307.834 180.235 -307.834 -12290.9 -48.242 171.029 -37.8425 -13551.5 GPRESSURE: 1797000 795.535 -122.483 14.3803 -127.95 -51.4616 216.396 -49.5776 -199.31 -1390.73 PRESSAVG: 1797000 740.334 -7.85865 79.4276 -7.85865 495.363 -15.179 54.0245 -9.31601 -1143.03 GPRESSAVG: 1797000 746.403 -8.84913 78.3969 8.15277 490.734 -17.386 63.4571 -11.3905 -1149.58 TIMING: 1797000 CPU: 41824.1, 0.0234047/step Wall: 41824.1, 0.0234047/step, 27.325 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1797000 6392.0278 12292.6183 5025.8193 291.2846 -113266.7793 1172.1625 1.7558 0.0000 35540.2060 -52550.9050 311.3812 -88091.1111 -52359.5389 310.4558 -12525.4015 -215.5508 456386.6727 30.8886 29.1842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1797000 WRITING COORDINATES TO DCD FILE AT STEP 1797000 WRITING COORDINATES TO RESTART FILE AT STEP 1797000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1797000 FINISHED WRITING RESTART VELOCITIES SMD 1797100 -23.7717 -4.35627 -12.382 0 0 -14.6568 PRESSURE: 1797100 -11744.3 237.648 191.99 237.648 -12082.2 153.931 184.23 169.653 -13546.6 GPRESSURE: 1797100 684.481 272.096 231.094 262.491 31.4539 166.628 298.503 128.824 -1321.88 PRESSAVG: 1797100 813.677 39.9932 35.9871 39.9932 334.256 -43.9681 23.9386 -30.8957 -1134.08 GPRESSAVG: 1797100 809.657 37.5892 32.2103 29.043 329.746 -52.9238 26.3636 -33.4277 -1132.14 ENERGY: 1797100 6468.2345 12179.6028 5030.9145 248.3573 -113343.1761 1225.7517 1.8098 0.0000 35549.4256 -52639.0800 311.4620 -88188.5056 -52458.9477 311.3101 -12457.6945 -201.9805 456045.8223 4.6176 2.4212 SMD 1797200 -23.6991 -4.90347 -12.034 0 0 -38.9061 PRESSURE: 1797200 -10801.4 -334.45 128.29 -334.45 -11289.4 -123.963 113.78 -118.398 -13191.3 GPRESSURE: 1797200 1100.41 -232.386 186.865 -145.846 623.192 62.3713 2.76254 3.73324 -876.867 PRESSAVG: 1797200 807.588 -53.144 -19.962 -53.144 309.039 24.0437 -29.338 32.1602 -1093.99 GPRESSAVG: 1797200 805.744 -52.2575 -17.309 -53.7211 312.469 33.6106 -17.9844 37.4778 -1091.36 ENERGY: 1797200 6458.3118 12256.6820 5064.6759 259.6710 -113232.5331 1276.8519 1.3801 0.0000 35190.6685 -52724.2919 308.3188 -87914.9604 -52543.9836 310.3514 -11760.7012 282.2458 456150.5683 7.5443 8.9518 SMD 1797300 -23.2395 -5.13105 -11.8101 0 0 -54.5324 PRESSURE: 1797300 -11677.1 -147.849 -70.9817 -147.849 -11718.3 -60.0956 -87.7308 -63.5855 -13614.8 GPRESSURE: 1797300 484.58 -103.677 161.844 27.7952 39.8478 118.393 8.71314 16.4581 -1359.56 PRESSAVG: 1797300 685.189 -39.4641 175.448 -39.4641 346.996 115.622 155.763 116.271 -1105.7 GPRESSAVG: 1797300 684.191 -30.8284 185.991 -31.2249 342.969 105.853 142.236 107.04 -1110.06 ENERGY: 1797300 6420.2899 12273.6433 5076.0943 260.6288 -113176.4431 1101.6687 1.1411 0.0000 35303.2097 -52739.7673 309.3048 -88042.9770 -52553.6138 309.8042 -12336.7570 -278.3772 456045.8219 -24.5056 -27.6339 SMD 1797400 -22.9225 -5.47987 -11.8372 0 0 -52.7192 PRESSURE: 1797400 -11840.9 -145.611 599.746 -145.611 -11551.3 73.3077 587.904 65.5502 -13132 GPRESSURE: 1797400 418.948 -74.8589 266.856 -38.0985 108.967 44.5724 423.66 -56.1548 -1206.35 PRESSAVG: 1797400 660.407 -49.2532 63.5867 -49.2532 349.43 -60.3989 50.4287 -65.7168 -1023.78 GPRESSAVG: 1797400 667.202 -56.8524 62.7298 -53.8408 353.438 -57.5016 44.926 -64.6308 -1032.75 ENERGY: 1797400 6404.5836 12262.0499 5081.9963 235.8784 -113174.2943 1063.1335 1.2269 0.0000 35301.5246 -52823.9010 309.2900 -88125.4256 -52640.7845 310.6505 -12174.7311 -226.1438 456611.3962 -4.6485 -4.0373 SMD 1797500 -23.0028 -5.75271 -12.1415 0 0 -31.6481 PRESSURE: 1797500 -11686 -597.628 537.468 -597.628 -11093.8 111.235 520.079 112.212 -13082 GPRESSURE: 1797500 399.992 -293.74 386.282 -340.306 494.837 98.3208 377.99 -37.7216 -780.796 PRESSAVG: 1797500 727.866 -212.499 246.034 -212.499 289.678 -12.6323 225.409 -13.1153 -1040.24 GPRESSAVG: 1797500 721.58 -208.149 233.832 -204.595 296.173 -18.0438 226.855 -5.32244 -1030.97 ENERGY: 1797500 6378.2512 12171.7300 5062.7250 243.3995 -113251.4050 1176.9318 1.2258 0.0000 35452.8907 -52764.2510 310.6162 -88217.1417 -52573.9372 310.6269 -11953.9239 38.0107 456166.3855 -7.5655 -4.4055 SMD 1797600 -22.6493 -5.68636 -12.046 0 0 -38.3538 PRESSURE: 1797600 -11935.9 -289.711 187.79 -289.711 -11496.6 127.503 169.079 133.12 -13487.6 GPRESSURE: 1797600 500.772 -45.7106 106.997 -10.11 458.626 166.276 -86.7706 -25.9479 -1113.79 PRESSAVG: 1797600 633.189 -147.817 208.04 -147.817 407.694 162.796 190.628 163.495 -998.944 GPRESSAVG: 1797600 636.838 -157.341 211.004 -147.917 417.442 166.208 194.565 156.238 -994.37 ENERGY: 1797600 6378.7508 12334.3161 5105.8454 266.4421 -113347.2163 1122.1910 1.8582 0.0000 35354.7540 -52783.0588 309.7564 -88137.8128 -52594.8839 310.4105 -12306.6893 -51.4648 455582.8399 13.9799 19.9699 SMD 1797700 -22.9228 -5.77584 -12.2077 0 0 -27.1886 PRESSURE: 1797700 -11966.6 407.457 116.431 407.457 -11628.8 80.003 92.7135 83.8556 -13533.2 GPRESSURE: 1797700 581.772 379.136 -146.984 310.96 230.023 -8.03394 -46.2353 230.08 -1309.83 PRESSAVG: 1797700 595.333 2.06164 87.3994 2.06164 442.25 121.778 67.0449 126.111 -1011.79 GPRESSAVG: 1797700 604.753 16.2959 91.3334 -18.4759 433.503 121.471 61.3864 115.965 -1014.96 ENERGY: 1797700 6406.0170 12269.3806 5086.8227 227.6627 -113091.3827 1017.3693 2.1735 0.0000 35276.4696 -52805.4874 309.0705 -88081.9570 -52622.1558 309.6448 -12376.2028 -166.0113 456706.0048 8.5970 7.7645 SMD 1797800 -23.0493 -6.16665 -12.1338 0 0 -32.3942 PRESSURE: 1797800 -11651.6 97.7416 298.401 97.7416 -11421.8 -320.765 274.708 -313.456 -13156 GPRESSURE: 1797800 963.062 43.2213 111.547 -126.16 923.44 -259.65 12.243 -143.602 -903.938 PRESSAVG: 1797800 629.013 -49.4197 51.4108 -49.4197 347.408 11.5777 28.1695 14.2954 -1082.7 GPRESSAVG: 1797800 618.474 -56.5326 46.5674 -36.5604 342.205 22.5832 33.4578 20.2554 -1079.72 ENERGY: 1797800 6451.4962 12371.6877 5045.5297 229.1778 -113337.5818 1219.8550 3.9308 0.0000 35357.6159 -52658.2888 309.7814 -88015.9047 -52481.3653 310.0279 -12076.4849 327.5214 455392.6855 -35.4270 -39.6798 SMD 1797900 -22.7531 -6.05813 -12.2732 0 0 -22.7768 PRESSURE: 1797900 -11305 -43.5144 -80.1177 -43.5144 -11815.2 99.017 -88.6459 104.859 -13201.6 GPRESSURE: 1797900 1074.32 -134.778 -89.576 -126.773 494.11 -32.9312 -131.617 246.849 -1063.43 PRESSAVG: 1797900 749.122 1.80024 89.9033 1.80024 400.834 35.3739 75.2941 42.5106 -1080.48 GPRESSAVG: 1797900 743.531 -1.55972 99.0284 -1.57911 403.569 23.3027 70.4433 48.4822 -1088.27 ENERGY: 1797900 6372.6432 12329.4463 5029.2283 234.8720 -113244.4438 987.3901 1.1766 0.0000 35503.9462 -52785.7410 311.0635 -88289.6872 -52602.6069 310.4191 -12107.2901 168.3305 455714.2730 23.1579 19.6116 SMD 1798000 -22.5005 -5.63087 -12.1251 0 0 -33.1337 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1798000 -11369.6 -172.324 -115.119 -172.324 -11872.7 -196.705 -127.372 -189.077 -13424.3 GPRESSURE: 1798000 964.113 -108.666 4.13132 -224.732 210.173 -309.589 -40.9222 -209.473 -1062.59 PRESSAVG: 1798000 676.394 -42.8475 87.5262 -42.8475 347.415 39.3556 77.153 45.0779 -1073.96 GPRESSAVG: 1798000 681.203 -36.2666 83.3172 -47.5037 349.468 40.0914 85.673 43.4164 -1068.56 TIMING: 1798000 CPU: 41847.6, 0.0234871/step Wall: 41847.6, 0.0234871/step, 27.4147 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1798000 6399.0216 12247.3314 5072.5877 254.2484 -113130.4478 1105.8673 0.9856 0.0000 35223.0913 -52827.3145 308.6028 -88050.4058 -52646.9712 310.6245 -12222.2091 37.2337 455843.1357 -16.7186 -12.6297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1798000 WRITING COORDINATES TO DCD FILE AT STEP 1798000 WRITING COORDINATES TO RESTART FILE AT STEP 1798000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1798000 FINISHED WRITING RESTART VELOCITIES SMD 1798100 -22.59 -5.26451 -12.1986 0 0 -28.0972 PRESSURE: 1798100 -11306 -394.458 -310.083 -394.458 -12391 230.023 -319.069 236.445 -12998.7 GPRESSURE: 1798100 1175.14 -159.177 -183.838 -383.186 -160.175 119.221 -177.847 293.32 -828.329 PRESSAVG: 1798100 863.674 -87.2693 39.3242 -87.2693 218.423 140.211 25.8437 148.498 -1098.82 GPRESSAVG: 1798100 854.053 -90.877 44.1482 -77.41 216.376 138.16 15.7822 147.566 -1095.12 ENERGY: 1798100 6281.7964 12371.0350 5047.2511 243.3407 -113611.7293 1355.5170 1.4212 0.0000 35430.2625 -52881.1054 310.4179 -88311.3679 -52691.0949 310.1925 -12231.8763 62.2131 455895.2911 -5.5728 -8.2299 SMD 1798200 -22.9618 -5.41718 -12.3313 0 0 -18.9477 PRESSURE: 1798200 -11645.4 -181.866 -204.223 -181.866 -12232.3 312.1 -208.188 311.708 -13042.7 GPRESSURE: 1798200 550.585 11.05 -410.257 95.2168 51.4514 350.946 -326.995 166.687 -909.947 PRESSAVG: 1798200 830.413 -65.5157 67.3265 -65.5157 216.723 72.562 63.5788 74.7437 -1058.78 GPRESSAVG: 1798200 832.937 -75.6093 56.7365 -56.637 215.661 71.0858 71.9068 79.7482 -1065.63 ENERGY: 1798200 6335.1309 12284.7957 5047.9546 223.9638 -113347.5339 1099.2637 0.6813 0.0000 35511.8323 -52843.9117 311.1326 -88355.7440 -52655.2727 310.6750 -12306.8079 -102.6367 455855.6849 -3.8824 -5.6788 SMD 1798300 -23.1727 -5.35677 -12.4775 0 0 -8.8555 PRESSURE: 1798300 -10968.1 -499.373 242.106 -499.373 -11881.1 378.628 250.173 381.524 -12815.5 GPRESSURE: 1798300 1186.06 -147.129 52.3574 -206.243 353.924 169.675 163.256 248.026 -935.213 PRESSAVG: 1798300 854.867 -180.6 114.038 -180.6 228.159 139.47 116.86 139.399 -1062.27 GPRESSAVG: 1798300 863.456 -173.517 121.776 -186.851 235.381 140.347 116.058 140.386 -1069.23 ENERGY: 1798300 6340.2604 12320.1342 5030.9025 257.2854 -113202.6811 1189.4278 1.1636 0.0000 35166.4872 -52897.0201 308.1069 -88063.5073 -52713.4725 310.1077 -11888.2301 201.5901 455133.0645 6.9198 9.8691 SMD 1798400 -22.8729 -4.50279 -12.4915 0 0 -7.95338 PRESSURE: 1798400 -10473.2 -454.731 326.391 -454.731 -11939.3 176.624 328.593 175.753 -13183.8 GPRESSURE: 1798400 1522.37 -299.835 167.221 -91.243 292.352 95.4195 83.2623 234.678 -983.113 PRESSAVG: 1798400 900.85 -85.6598 167.692 -85.6598 239.033 185.962 172.982 186.737 -1089.26 GPRESSAVG: 1798400 892.862 -82.2196 167.679 -81.6079 237.245 189.328 170.171 182.795 -1094.81 ENERGY: 1798400 6396.4591 12246.5161 5041.8632 237.8877 -113463.9313 1259.4626 0.5540 0.0000 35430.0046 -52851.1838 310.4157 -88281.1885 -52660.3055 310.0163 -11865.4484 277.2044 454703.0416 16.8730 11.7659 SMD 1798500 -22.8241 -4.52111 -12.2905 0 0 -21.9882 PRESSURE: 1798500 -11687.7 -259.999 -22.7814 -259.999 -11472.4 75.608 -16.9337 79.191 -13235.2 GPRESSURE: 1798500 467.701 -85.021 239.387 -151.018 438.446 165.618 48.7403 122.792 -1291.55 PRESSAVG: 1798500 751.92 -112.889 186.598 -112.889 319.604 119.327 189.641 119.884 -1152.55 GPRESSAVG: 1798500 753.097 -119.504 191.178 -116.165 305.949 114.756 184.713 132.929 -1138.42 ENERGY: 1798500 6377.4598 12301.1988 5071.5298 249.7863 -113300.9292 1122.5511 1.6872 0.0000 35301.4834 -52875.2327 309.2896 -88176.7162 -52685.7994 309.4284 -12131.7748 -128.4669 455304.8977 -27.0068 -26.4589 SMD 1798600 -23.2898 -4.55501 -12.5841 0 0 -1.65904 PRESSURE: 1798600 -11158.8 -460.441 110.381 -460.441 -11280.7 -354.159 105.554 -343.429 -13111.6 GPRESSURE: 1798600 772.201 -427.416 183.681 -371.126 741.106 -272.273 160.721 -274.688 -1014.88 PRESSAVG: 1798600 794.478 -165.882 27.9666 -165.882 459.327 28.5492 29.3849 37.842 -1168.03 GPRESSAVG: 1798600 790.615 -161.127 21.0538 -176.02 461.198 44.8335 35.2187 28.2147 -1159.62 ENERGY: 1798600 6315.7426 12314.6180 5092.2532 282.2202 -113534.0607 1362.9325 1.4292 0.0000 35368.5840 -52796.2810 309.8775 -88164.8650 -52614.0277 310.0254 -11850.3460 166.1422 454778.9778 28.5906 30.7321 SMD 1798700 -23.6498 -4.00959 -12.606 0 0 -0.207298 PRESSURE: 1798700 -10752.7 28.7686 208.013 28.7686 -11656.4 341.01 201.633 347.156 -13396.9 GPRESSURE: 1798700 930.235 118.61 212.103 199.749 532.656 285.479 183.053 391.04 -1103.67 PRESSAVG: 1798700 741.127 -51.2118 112.746 -51.2118 260.651 56.9312 102.933 65.8931 -1106.31 GPRESSAVG: 1798700 742.467 -51.6402 108.32 -49.4449 268.631 55.0555 104.534 60.6275 -1111.79 ENERGY: 1798700 6343.9571 12239.9372 5093.6916 242.1164 -113397.1061 1250.0828 0.9366 0.0000 35350.3089 -52876.0755 309.7174 -88226.3844 -52695.8463 310.2345 -11935.3572 119.7387 455670.0314 -34.8440 -33.5653 SMD 1798800 -23.6281 -3.92037 -12.3165 0 0 -20.3907 PRESSURE: 1798800 -11516.9 -109.323 437.465 -109.323 -12140.8 -196.767 435.888 -185.122 -14026.7 GPRESSURE: 1798800 577.339 33.7061 361.377 -47.3007 4.10585 -75.0864 238.824 -40.6108 -1725.61 PRESSAVG: 1798800 914.289 4.07163 224.802 4.07163 288.836 85.7373 221.096 91.383 -1139.12 GPRESSAVG: 1798800 917.766 11.4209 223.152 14.6672 301.924 76.3802 216.295 87.0625 -1136.31 ENERGY: 1798800 6412.8476 12302.2516 5130.5528 251.3324 -113200.1569 991.8792 1.0766 0.0000 35318.5145 -52791.7021 309.4389 -88110.2167 -52603.5538 310.1000 -12561.4742 -381.3868 455960.0476 21.3354 27.7918 SMD 1798900 -23.5301 -4.24896 -12.4197 0 0 -13.2897 PRESSURE: 1798900 -11843.7 179.233 108.827 179.233 -11402.5 48.8707 103.96 56.2869 -13107.8 GPRESSURE: 1798900 523.255 -239.477 21.3604 147.86 442.518 -15.9227 -84.4547 124.709 -919.747 PRESSAVG: 1798900 780.413 148.469 64.8294 148.469 444.478 133.984 57.3957 143.048 -1255.17 GPRESSAVG: 1798900 788.499 144.239 71.9862 132.842 435.331 137.567 59.6835 149.863 -1259.32 ENERGY: 1798900 6399.1695 12254.9363 5007.6102 273.5635 -113216.1563 1129.5331 2.1838 0.0000 35200.8281 -52948.3318 308.4078 -88149.1599 -52763.4999 310.0170 -12118.0017 15.3420 455933.6041 -10.0932 -11.8310 SMD 1799000 -23.3022 -4.2167 -12.5294 0 0 -5.7407 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1799000 -11670.5 528.761 66.2941 528.761 -11576.4 -44.6346 55.5375 -45.2628 -13613.6 GPRESSURE: 1799000 833.625 158.479 26.0582 361.732 459.077 -4.22033 -41.7381 27.712 -1079.77 PRESSAVG: 1799000 742.542 124.914 164.389 124.914 291.6 140.133 154.627 143.025 -1071.56 GPRESSAVG: 1799000 746.073 130.852 159.81 126.175 283.832 142.674 153.253 135.699 -1070.16 TIMING: 1799000 CPU: 41870.9, 0.0233696/step Wall: 41870.9, 0.0233696/step, 27.271 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1799000 6466.6675 12309.6596 4977.2431 245.9622 -113386.7374 1163.8758 0.9961 0.0000 35195.6850 -53026.6481 308.3627 -88222.3331 -52841.7843 309.2307 -12286.8379 70.9771 454836.6572 -12.4714 -13.4175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1799000 WRITING COORDINATES TO DCD FILE AT STEP 1799000 WRITING COORDINATES TO RESTART FILE AT STEP 1799000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1799000 FINISHED WRITING RESTART VELOCITIES SMD 1799100 -23.0018 -4.60072 -12.5756 0 0 -2.59757 PRESSURE: 1799100 -11664.4 218.004 339.979 218.004 -12216.1 -341.33 325.535 -340.622 -13789 GPRESSURE: 1799100 778.812 -80.1649 135.149 165.704 218.835 -132.37 -91.8689 -102.283 -1267.61 PRESSAVG: 1799100 809.321 42.3391 76.7092 42.3391 443.212 17.2557 66.9029 18.0558 -1198.59 GPRESSAVG: 1799100 797.464 36.6554 69.5092 49.6495 447.58 23.381 61.7185 25.8536 -1200.92 ENERGY: 1799100 6392.7763 12246.2765 5049.5872 237.2518 -113254.2502 1013.2370 1.7389 0.0000 35289.2181 -53024.1643 309.1822 -88313.3824 -52835.2993 309.1165 -12556.5315 -89.9891 455072.0057 17.9809 14.7084 SMD 1799200 -23.355 -4.59254 -12.5105 0 0 -7.19105 PRESSURE: 1799200 -11423.5 56.519 200.835 56.519 -11877.3 -330.003 177.621 -337.644 -13296.4 GPRESSURE: 1799200 632.02 -214.131 171.032 -115.407 305.366 -18.541 128.355 -182.783 -1136.12 PRESSAVG: 1799200 760.358 14.7056 35.2865 14.7056 317.238 0.476087 17.1963 -2.57312 -1048.56 GPRESSAVG: 1799200 751.388 16.904 42.1468 9.84844 315.819 1.08654 22.5037 -3.45216 -1056.08 ENERGY: 1799200 6433.2690 12215.4289 5082.6067 260.6177 -113321.4383 1117.1459 3.3417 0.0000 35197.6550 -53011.3734 308.3800 -88209.0285 -52829.2338 309.3870 -12199.0830 -66.2452 455403.3924 9.6783 3.7081 SMD 1799300 -23.183 -4.45574 -12.4359 0 0 -12.447 PRESSURE: 1799300 -11609.8 -87.4041 -13.8978 -87.4041 -12105.2 -58.6267 -38.9448 -69.2183 -13465.3 GPRESSURE: 1799300 646.34 19.8861 -52.8968 -82.654 82.7398 8.57026 94.79 -23.2325 -1278.95 PRESSAVG: 1799300 879.364 41.6848 -43.0877 41.6848 240.124 7.60626 -67.7837 -0.453139 -1108.94 GPRESSAVG: 1799300 883.403 44.0529 -41.3002 43.7568 250.114 2.06399 -63.8351 3.40097 -1106.7 ENERGY: 1799300 6341.9515 12275.3818 5005.2855 246.3765 -113069.0499 900.6252 2.9944 0.0000 35332.0600 -52964.3751 309.5575 -88296.4350 -52779.7853 308.7871 -12393.4308 -183.2897 454817.7601 3.5168 8.9383 SMD 1799400 -22.9393 -4.70074 -12.2854 0 0 -22.9726 PRESSURE: 1799400 -11064.5 42.8323 0.484928 42.8323 -11653.7 -115.97 -10.4402 -123.015 -13698.9 GPRESSURE: 1799400 905.253 48.3613 5.5543 94.5503 389.916 115.043 111.242 -69.2522 -1468.04 PRESSAVG: 1799400 767.961 -30.826 6.36944 -30.826 439.014 76.9438 -14.3918 69.7921 -1206.72 GPRESSAVG: 1799400 778.667 -26.1816 2.54621 -27.1641 425.923 80.0402 -25.2416 57.1833 -1199.68 ENERGY: 1799400 6296.1187 12322.6995 5043.0177 236.1398 -112853.8835 869.8814 3.2509 0.0000 35120.4716 -52962.3039 307.7037 -88082.7755 -52775.1446 310.3077 -12139.0399 -57.6236 455918.8211 0.0838 1.6358 SMD 1799500 -23.3339 -4.58953 -12.079 0 0 -37.3801 PRESSURE: 1799500 -10606.3 7.73482 401.46 7.73482 -11365.1 72.9577 389.238 75.1005 -13341.2 GPRESSURE: 1799500 1402.84 180.419 380.777 13.8838 811.939 81.6914 307.783 205.997 -1201.38 PRESSAVG: 1799500 814.867 -12.0584 60.9288 -12.0584 456.672 50.4219 52.982 48.7883 -1249.36 GPRESSAVG: 1799500 811.807 -26.0175 66.8573 -5.51168 463.457 47.274 59.0147 39.2052 -1250.8 ENERGY: 1799500 6311.1832 12212.9130 5030.3963 247.2544 -113089.1117 1082.7890 2.4837 0.0000 35164.4570 -53037.6352 308.0891 -88202.0921 -52852.4615 308.0366 -11770.8662 337.7995 455424.9215 7.3941 8.1559 SMD 1799600 -23.0828 -4.51586 -11.9668 0 0 -45.2424 PRESSURE: 1799600 -10914.3 -265.761 161.208 -265.761 -11545.9 -25.4014 142.009 -21.1993 -13173.2 GPRESSURE: 1799600 1233.15 -48.8422 289.236 -217.369 776.982 -74.9746 141.619 -340.592 -1026.93 PRESSAVG: 1799600 956.486 -24.8495 42.1856 -24.8495 285.183 78.7067 26.0352 82.8281 -1233.03 GPRESSAVG: 1799600 944.085 -25.7247 38.7668 -30.2434 291.494 75.2472 31.3626 92.0726 -1236.37 ENERGY: 1799600 6390.8079 12348.5499 5049.0839 252.8068 -113624.1003 1485.0665 2.4046 0.0000 35115.7267 -52979.6541 307.6622 -88095.3808 -52798.7492 308.7309 -11877.8139 327.7337 454798.9368 2.8790 -0.2634 SMD 1799700 -22.5866 -4.5466 -11.9743 0 0 -44.7952 PRESSURE: 1799700 -11151.1 301.14 320.125 301.14 -11887 241.048 312.805 237.071 -13656.1 GPRESSURE: 1799700 1026.42 229.725 411.489 264.141 501.875 -88.4318 391.2 -98.6365 -1445.13 PRESSAVG: 1799700 914.488 2.88104 42.2476 2.88104 271.706 106.144 29.4709 105.377 -1191.76 GPRESSAVG: 1799700 916.621 9.34425 46.614 -4.73429 264.421 112.29 33.0983 100.4 -1186.82 ENERGY: 1799700 6407.1905 12315.7814 5072.7668 261.7946 -113284.8351 1201.2179 2.4031 0.0000 35040.6385 -52983.0424 307.0043 -88023.6809 -52792.4893 309.4574 -12231.3974 27.7226 455313.0727 -1.8542 -1.9248 SMD 1799800 -22.6562 -4.60786 -12.134 0 0 -33.7651 PRESSURE: 1799800 -11168 -15.0288 108.802 -15.0288 -12053.9 209.85 106.676 203.658 -13474.1 GPRESSURE: 1799800 939.865 -37.7739 120.594 11.6742 366.853 73.7712 121.019 61.3659 -1232.22 PRESSAVG: 1799800 817.135 48.414 -39.6844 48.414 294.418 41.2066 -43.2823 34.7397 -1084.93 GPRESSAVG: 1799800 822.843 48.9929 -35.5617 51.1522 295.925 29.2912 -41.8519 44.901 -1093.91 ENERGY: 1799800 6344.9068 12225.3105 5055.0251 274.4187 -113292.8021 1166.5262 1.8672 0.0000 35243.1192 -52981.6284 308.7783 -88224.7476 -52794.6068 308.7946 -12231.9816 24.8330 455611.3261 8.8745 8.2862 SMD 1799900 -22.5803 -4.94914 -12.4188 0 0 -14.0489 PRESSURE: 1799900 -11781.9 208.442 -187.088 208.442 -12111.8 166.806 -185.098 167.55 -13634.9 GPRESSURE: 1799900 481.736 84.9859 -3.55931 113.224 202.214 120.689 -31.9963 181.269 -1602.81 PRESSAVG: 1799900 833.346 24.3371 102.842 24.3371 273.477 134.101 106.395 130.956 -1106.34 GPRESSAVG: 1799900 836.42 24.1073 88.549 21.3876 272.606 141.585 106 141.101 -1109.74 ENERGY: 1799900 6379.6340 12163.1104 5009.1858 237.0643 -113196.2703 1086.1426 0.8112 0.0000 35316.0871 -53004.2348 309.4176 -88320.3219 -52821.8132 309.1750 -12509.5465 -306.2871 455747.7848 0.1594 -0.2387 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1800000 -22.6424 -4.84846 -12.1781 0 0 -30.8423 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1800000 -11092.7 -32.3252 -275.647 -32.3252 -11790.7 482.658 -271.056 489.015 -13384.7 GPRESSURE: 1800000 761.982 -130.785 -178.488 -73.1842 514.239 343.153 -38.9181 146.415 -1179.59 PRESSAVG: 1800000 803.372 7.27647 -151.231 7.27647 320.428 44.2221 -146.801 45.8756 -1151.92 GPRESSAVG: 1800000 806.139 6.07569 -144.463 5.29789 318.675 43.4647 -145.179 33.732 -1148.53 TIMING: 1800000 CPU: 41894.2, 0.0232627/step Wall: 41894.2, 0.0232627/step, 27.1398 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800000 6259.0551 12252.4532 5032.1495 247.6982 -113146.4212 1068.1313 1.3319 0.0000 35338.7281 -52946.8738 309.6160 -88285.6019 -52759.2298 309.5037 -12089.3749 32.2104 456314.4639 -9.3727 -7.9070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800000 WRITING COORDINATES TO DCD FILE AT STEP 1800000 WRITING COORDINATES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART VELOCITIES SMD 1800100 -22.7955 -4.73112 -11.8628 0 0 -52.8183 PRESSURE: 1800100 -11423.1 41.4094 174.476 41.4094 -12422.4 371.44 170.599 377.069 -13148.4 GPRESSURE: 1800100 952.696 77.1377 184.883 -71.3853 202.544 247.251 110.623 127.498 -1155.77 PRESSAVG: 1800100 863.185 -27.6011 -24.1445 -27.6011 282.767 59.2152 -24.1407 66.5773 -1185.55 GPRESSAVG: 1800100 864.236 -37.1943 -25.2373 -12.3911 288.734 59.3907 -36.1218 72.2827 -1184.47 ENERGY: 1800100 6398.2671 12203.9283 5085.5933 262.0549 -113214.5132 1155.3707 1.3719 0.0000 35103.2286 -53004.6983 307.5527 -88107.9269 -52823.0892 309.0023 -12331.2888 -0.1778 455699.3593 -13.2004 -10.4988 SMD 1800200 -22.5195 -4.51525 -11.9773 0 0 -44.9306 PRESSURE: 1800200 -11772.9 -294.491 13.6264 -294.491 -11941.6 636.092 5.68284 639.218 -13599.8 GPRESSURE: 1800200 698.395 -48.1819 18.0376 -64.0134 342.684 387.577 -55.3547 626.481 -1340.46 PRESSAVG: 1800200 822.056 -82.003 -26.7356 -82.003 329.428 116.147 -31.0455 120.41 -1147.23 GPRESSAVG: 1800200 818.717 -71.1769 -19.6925 -85.0626 326.205 121.749 -35.4976 117.218 -1140.55 ENERGY: 1800200 6407.6865 12379.3177 5084.2347 259.7225 -113223.9114 1065.5673 1.2361 0.0000 35002.6972 -53023.4492 306.6719 -88026.1464 -52843.3534 309.3326 -12438.1105 -99.7954 455931.4713 1.4168 1.4587 LDB: ============= START OF LOAD BALANCING ============== 41943.3 LDB: ============== END OF LOAD BALANCING =============== 41943.3 SMD 1800300 -23.0908 -4.51138 -12.0749 0 0 -38.2219 PRESSURE: 1800300 -11651.1 130.037 -271.425 130.037 -11370.9 -7.19422 -281.924 -11.8731 -13437.9 GPRESSURE: 1800300 468.014 65.199 -166.266 88.8012 720.176 138.732 -146.909 82.3105 -1350.48 PRESSAVG: 1800300 798.71 17.9877 -27.7435 17.9877 443.215 173.556 -36.0459 173.323 -1212.38 GPRESSAVG: 1800300 791.369 13.7994 -35.5956 12.1699 442.048 169.341 -24.1217 177.436 -1211.48 ENERGY: 1800300 6322.9760 12211.3866 5106.0704 247.3152 -113362.4868 1252.4825 2.9481 0.0000 35037.9576 -53181.3504 306.9808 -88219.3080 -52995.8507 308.1828 -12153.3108 -54.0957 457357.7174 9.8467 7.3122 LDB: ============= START OF LOAD BALANCING ============== 41945.7 LDB: TIME 41945.7 LOAD: AVG 1.53858 MAX 1.57511 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2555 LDB: TIME 41945.7 LOAD: AVG 1.53858 MAX 1.57511 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2555 LDB: ============== END OF LOAD BALANCING =============== 41945.7 SMD 1800400 -23.536 -5.11904 -12.3977 0 0 -15.8621 PRESSURE: 1800400 -10723.1 57.6728 -238.093 57.6728 -11267.8 -162.474 -247.599 -166.881 -13222.7 GPRESSURE: 1800400 1060.41 -99.9241 -113.339 166.618 864.861 95.5457 104.369 -2.64215 -834.758 PRESSAVG: 1800400 747.728 30.0512 -64.6689 30.0512 440.774 45.5396 -78.2209 43.2374 -1285.46 GPRESSAVG: 1800400 746.625 31.3373 -61.6905 35.4385 434.836 38.8165 -76.0431 43.8371 -1286.05 ENERGY: 1800400 6327.5721 12198.4614 5128.7682 242.1785 -113650.1961 1394.1501 1.7234 0.0000 35259.3499 -53097.9925 308.9205 -88357.3423 -52918.3750 308.7899 -11737.8649 363.5036 455428.3497 -32.3203 -34.8631 SMD 1800500 -23.8957 -5.44771 -12.7194 0 -0 6.42057 PRESSURE: 1800500 -11371.3 -135.791 -426.441 -135.791 -11723.4 -230.399 -442.299 -236.828 -13798.7 GPRESSURE: 1800500 617.648 -190.28 -272.053 -159.18 287.275 12.6603 -293.423 -149.317 -1579.33 PRESSAVG: 1800500 861.559 2.81795 43.9573 2.81795 426.177 24.3341 33.2785 16.7634 -1276.32 GPRESSAVG: 1800500 867.828 2.1095 41.3873 -9.20105 429.007 29.0077 25.6326 3.28538 -1272.64 ENERGY: 1800500 6345.2742 12338.1997 5056.7036 226.8853 -113405.8102 1184.6237 2.2368 0.0000 35167.7479 -53084.1390 308.1179 -88251.8869 -52896.2218 308.7186 -12297.7885 -224.8025 455730.7346 3.8043 8.0638 SMD 1800600 -23.3697 -5.17767 -12.4005 0 0 -15.8054 PRESSURE: 1800600 -11373.6 -197.07 119.368 -197.07 -12134.9 -359.19 114.819 -362.57 -13862.6 GPRESSURE: 1800600 606.199 -80.9455 91.4211 -147.183 164.749 -194.076 145.214 -199.116 -1355.64 PRESSAVG: 1800600 904.21 -27.937 18.013 -27.937 389.201 -49.7384 7.06451 -53.8782 -1294.78 GPRESSAVG: 1800600 906.731 -19.4172 15.3701 -25.7248 394.277 -58.8433 -2.70399 -36.1094 -1296.63 ENERGY: 1800600 6435.0065 12182.0383 5065.6725 255.7309 -113458.4234 1088.9367 1.5649 0.0000 35220.6350 -53208.8386 308.5813 -88429.4737 -53021.0912 308.1570 -12457.0140 -194.8977 455945.3185 -0.4570 1.4602 SMD 1800700 -22.987 -5.01757 -12.1047 0 0 -36.4276 PRESSURE: 1800700 -11341.3 102.815 241.612 102.815 -11728.9 -2.37584 228.049 -3.33525 -13679.8 GPRESSURE: 1800700 750.267 39.2008 122.287 182.976 594.2 -12.4638 353.733 -34.54 -1035.54 PRESSAVG: 1800700 840.479 27.4599 -8.0962 27.4599 385.483 16.852 -14.8747 13.9876 -1200.12 GPRESSAVG: 1800700 839.65 25.0755 -5.74231 33.1891 377.473 19.3987 -2.1358 7.54786 -1198.34 ENERGY: 1800700 6299.7816 12340.0623 5018.1775 226.6618 -113421.0385 1212.9197 1.5584 0.0000 35083.5509 -53238.3262 307.3803 -88321.8772 -53058.1549 308.4755 -12250.0004 102.9764 455458.0698 8.6137 6.2614 SMD 1800800 -23.659 -4.91398 -11.8083 0 0 -57.0933 PRESSURE: 1800800 -11463.2 147.918 356.479 147.918 -12366.5 125.154 349.212 127.777 -13464.1 GPRESSURE: 1800800 740.746 65.0771 66.6536 210.555 271.687 284.311 217.709 28.1951 -1183.24 PRESSAVG: 1800800 800.692 24.8978 72.8566 24.8978 377.301 49.7147 59.6404 49.6119 -1200.62 GPRESSAVG: 1800800 793.665 27.5929 72.9082 26.6367 379.754 53.1631 61.3021 50.8293 -1198.98 ENERGY: 1800800 6359.6160 12205.0748 4999.6516 251.2278 -113198.2866 1046.9413 1.1280 0.0000 35073.3197 -53261.3275 307.2906 -88334.6472 -53071.2761 308.0530 -12431.2558 -56.9347 455644.6304 -7.5439 -8.5190 SMD 1800900 -23.3152 -5.03854 -12.0216 0 0 -42.3373 PRESSURE: 1800900 -11247.4 -51.6898 154.393 -51.6898 -11930.1 -153.816 145.689 -151.41 -13473.5 GPRESSURE: 1800900 1149.65 -31.9971 140.66 -113.318 473.002 -198.497 89.5237 -146.947 -1180.23 PRESSAVG: 1800900 776.563 -7.91579 61.1644 -7.91579 367.385 76.2921 57.856 80.376 -1187.35 GPRESSAVG: 1800900 781.659 -19.9852 69.5107 -10.7493 370.246 75.676 50.6765 79.8108 -1194.13 ENERGY: 1800900 6401.2630 12156.6859 5061.4759 242.4631 -113648.3147 1453.6550 2.1126 0.0000 35110.4594 -53220.1998 307.6160 -88330.6592 -53039.8580 307.7007 -12217.0069 147.4731 454665.7877 -14.4679 -14.0764 SMD 1801000 -23.3211 -5.2762 -12.302 0 0 -22.9254 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1801000 -11631.4 -334.978 -134.916 -334.978 -11965.4 -272.66 -141.028 -277.581 -13457.9 GPRESSURE: 1801000 778.098 -283.104 19.6714 -322.538 282.84 -69.8838 22.2379 -57.7103 -1191.01 PRESSAVG: 1801000 764.867 -110.17 135.34 -110.17 463.639 -17.285 127.283 -19.3063 -1126.74 GPRESSAVG: 1801000 764.308 -107.478 130.735 -106.439 452.125 -14.0444 114.533 -25.3214 -1122.27 TIMING: 1801000 CPU: 41917.6, 0.0233971/step Wall: 41917.6, 0.0233971/step, 27.2902 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1801000 6342.4977 12293.1487 5070.8931 245.9762 -113765.0008 1508.8259 1.4300 0.0000 35037.9526 -53264.2766 306.9807 -88302.2293 -53076.3526 308.3947 -12351.5627 -43.3583 454936.0900 33.9232 31.3894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1801000 WRITING COORDINATES TO DCD FILE AT STEP 1801000 WRITING COORDINATES TO RESTART FILE AT STEP 1801000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1801000 FINISHED WRITING RESTART VELOCITIES SMD 1801100 -23.5302 -5.28379 -12.2807 0 0 -24.4795 PRESSURE: 1801100 -10995.1 -162.985 -173.336 -162.985 -11798.2 322.903 -176.657 316.763 -13059.3 GPRESSURE: 1801100 1003.82 50.6875 -59.7844 125.781 354.801 204.286 89.8433 294.028 -1126.71 PRESSAVG: 1801100 836.379 -71.0015 107.167 -71.0015 434.423 43.8611 104.16 39.1236 -1133.53 GPRESSAVG: 1801100 840.19 -72.7833 102.864 -74.4549 438.316 46.983 124.64 33.1126 -1140.68 ENERGY: 1801100 6233.1702 12282.9421 5063.0614 233.8360 -113695.3498 1388.1366 1.9195 0.0000 35113.0370 -53379.2469 307.6386 -88492.2839 -53193.0558 307.5774 -11950.8669 77.3041 455317.4195 45.7577 45.9432 SMD 1801200 -23.5698 -4.99869 -12.0167 0 0 -42.8865 PRESSURE: 1801200 -11114.8 -287.296 90.8065 -287.296 -11295.4 129.127 93.5129 127.606 -12451.3 GPRESSURE: 1801200 956.824 -163.442 133.785 -60.4734 682.252 81.6148 59.261 -58.3287 -582.1 PRESSAVG: 1801200 774.043 -79.0486 51.5647 -79.0486 268.955 5.92995 47.7976 4.62761 -976.968 GPRESSAVG: 1801200 764.525 -66.3737 58.8447 -85.4704 272.325 -1.3202 49.0595 11.0828 -974.103 ENERGY: 1801200 6274.3649 12406.9036 5030.1333 229.7911 -113591.1736 1194.3593 1.4962 0.0000 35156.7210 -53297.4042 308.0213 -88454.1252 -53100.1730 307.7236 -11620.5050 352.3252 454916.4766 22.0101 20.9156 SMD 1801300 -22.9773 -4.82474 -12.1319 0 0 -34.9521 PRESSURE: 1801300 -11634.2 57.5904 -141.325 57.5904 -11981.6 -205.166 -131.712 -216.915 -13138.1 GPRESSURE: 1801300 832.964 -70.5304 57.1561 22.4082 515.428 -252.193 -43.2699 21.1626 -1030.21 PRESSAVG: 1801300 757.926 -67.9849 116.372 -67.9849 413.975 49.0042 123.62 40.4323 -1136.29 GPRESSAVG: 1801300 764.166 -83.0099 106.541 -55.3479 421.997 57.7003 113.428 32.8087 -1134.22 ENERGY: 1801300 6384.8918 12182.2843 4971.0804 235.4804 -113588.4200 1229.4698 2.2293 0.0000 35246.8047 -53336.1794 308.8106 -88582.9841 -53147.1231 308.4751 -12251.2902 106.0601 454055.8367 11.8697 17.3142 SMD 1801400 -22.9353 -4.78203 -12.1908 0 0 -30.9288 PRESSURE: 1801400 -11889.7 171.715 351.691 171.715 -11734.9 -77.2266 363.609 -86.3941 -13168.6 GPRESSURE: 1801400 607.258 142.026 318.126 95.6978 597.404 4.85042 325.035 -18.7027 -1187.04 PRESSAVG: 1801400 590.166 -86.4352 -5.2156 -86.4352 335.671 117.61 5.05658 110.527 -1065.24 GPRESSAVG: 1801400 599.729 -78.0036 7.07463 -91.3721 335.572 117.939 18.8905 120.979 -1071.63 ENERGY: 1801400 6347.7819 12223.2751 4991.5049 256.8238 -113475.8203 1116.0107 1.6881 0.0000 35146.4078 -53392.3280 307.9310 -88538.7358 -53201.0166 308.3081 -12264.3811 5.8755 454484.5508 -46.4686 -45.4437 SMD 1801500 -23.3117 -4.89404 -12.417 0 0 -15.2833 PRESSURE: 1801500 -11363.4 91.6568 163.705 91.6568 -11720.9 25.3443 178.678 17.021 -13351.2 GPRESSURE: 1801500 967.455 -60.5185 73.7212 -45.114 364.886 136.339 235.298 32.3154 -1235.33 PRESSAVG: 1801500 792.346 -41.6733 38.1683 -41.6733 460.919 50.378 51.3466 37.2872 -1182.19 GPRESSAVG: 1801500 783.753 -36.3945 35.0764 -38.3165 459.031 51.8254 46.0475 36.9535 -1180.87 ENERGY: 1801500 6322.6387 12229.1447 5036.7287 232.4886 -113575.8467 1194.4637 1.6285 0.0000 35116.8677 -53441.8861 307.6722 -88558.7538 -53254.0004 308.0545 -12145.1574 32.3366 454116.8601 23.6905 20.6376 SMD 1801600 -23.5534 -4.9524 -12.8193 0 -0 12.5963 PRESSURE: 1801600 -11730.8 -85.9658 -204.937 -85.9658 -12428.7 -261.497 -186.498 -272.927 -13430.1 GPRESSURE: 1801600 478.164 -54.8462 -154.59 -122.55 -147.234 -42.1505 -25.8296 -146.434 -1290 PRESSAVG: 1801600 718.345 -83.1773 18.0085 -83.1773 362.781 -62.3383 33.3072 -71.3035 -1093.19 GPRESSAVG: 1801600 714.419 -87.7018 24.2872 -79.5762 358.042 -72.3907 31.3376 -66.3061 -1088.28 ENERGY: 1801600 6361.2054 12229.2722 5047.8953 241.9730 -113583.6699 1198.5277 2.0321 0.0000 35086.2638 -53416.5004 307.4040 -88502.7642 -53225.3410 307.7947 -12529.8515 -319.6891 455549.1396 -4.0229 -5.2722 SMD 1801700 -23.2328 -4.73145 -12.7912 0 -0 10.578 PRESSURE: 1801700 -10980.2 -152.523 232.759 -152.523 -12008.4 -293.76 248.41 -300.668 -12846.8 GPRESSURE: 1801700 1172.34 -197.25 129.003 82.8389 533.368 -135.971 174.103 -64.3752 -626.785 PRESSAVG: 1801700 789.018 -54.6852 -12.1181 -54.6852 248.926 -64.3999 0.442135 -72.4625 -1032.26 GPRESSAVG: 1801700 796.168 -61.6249 -13.7183 -53.7273 254.212 -63.5318 0.116975 -72.5839 -1030.67 ENERGY: 1801700 6393.4725 12315.4457 5064.7864 248.4114 -113884.7639 1299.9436 2.0622 0.0000 35096.6742 -53463.9678 307.4952 -88560.6420 -53281.1064 308.4342 -11945.1249 359.6419 454847.1355 1.8949 6.5683 SMD 1801800 -23.2365 -4.1294 -12.4881 0 0 -10.5536 PRESSURE: 1801800 -11299.1 42.5998 -84.8603 42.5998 -12180.6 400.027 -67.2738 392.179 -13567.5 GPRESSURE: 1801800 848.042 -42.6995 -178.025 -250.088 179.194 227.736 120.867 474.635 -1335.86 PRESSAVG: 1801800 895.597 -83.4375 40.4181 -83.4375 340.527 97.2315 57.952 90.09 -1166.22 GPRESSAVG: 1801800 883.493 -78.386 37.8765 -91.2025 339.927 93.666 57.6958 76.0443 -1165.31 ENERGY: 1801800 6309.8532 12336.3313 4998.4402 242.2276 -113572.3576 1114.3018 1.6472 0.0000 35144.4191 -53425.1372 307.9135 -88569.5563 -53241.6102 307.9503 -12349.0851 -102.8731 454856.3644 23.3003 19.3701 SMD 1801900 -23.3358 -4.31062 -12.6276 0 0 -0.929131 PRESSURE: 1801900 -11543.6 -361.664 -419.022 -361.664 -12227.2 246.88 -410.963 223.162 -13085.9 GPRESSURE: 1801900 762.061 -248.754 -225.727 -277.131 48.664 326.323 -192.857 177.507 -1084.14 PRESSAVG: 1801900 743.732 -73.1635 32.7755 -73.1635 330.672 87.2296 43.238 71.2201 -1155.91 GPRESSAVG: 1801900 747.627 -76.7132 31.5277 -68.7541 325.155 95.8789 48.6295 83.774 -1165.54 ENERGY: 1801900 6441.5273 12292.7323 5035.5961 239.8959 -113532.5631 1146.6602 3.4103 0.0000 35030.9750 -53341.7660 306.9196 -88372.7410 -53156.9762 308.5742 -12285.5995 -91.1380 454372.0969 -27.1674 -30.9201 SMD 1802000 -23.7225 -5.01919 -12.8818 0 -0 16.664 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1802000 -11366.1 -495.138 148.721 -495.138 -12161.7 145.86 149.615 132.612 -12581.2 GPRESSURE: 1802000 884.103 -260.034 7.13945 -178.005 308.955 -123.538 59.2703 55.1091 -795.86 PRESSAVG: 1802000 846.256 -76.1028 66.6071 -76.1028 255.475 0.457872 68.3318 -15.864 -1099.75 GPRESSAVG: 1802000 840.361 -75.6742 63.7205 -80.0761 260.643 1.72705 68.4673 -21.4141 -1098.62 TIMING: 1802000 CPU: 41940.9, 0.0233401/step Wall: 41940.9, 0.0233401/step, 27.2171 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1802000 6334.8571 12137.9768 5058.3086 252.3527 -113274.9068 1059.7408 2.1205 0.0000 35033.9495 -53395.6008 306.9457 -88429.5503 -53206.1994 307.4428 -12036.3186 132.3995 455225.5583 0.6600 0.7961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1802000 WRITING COORDINATES TO DCD FILE AT STEP 1802000 WRITING COORDINATES TO RESTART FILE AT STEP 1802000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1802000 FINISHED WRITING RESTART VELOCITIES SMD 1802100 -24.1644 -4.85221 -12.5584 0 0 -5.87672 PRESSURE: 1802100 -11746.5 -410.062 -46.4935 -410.062 -11890.7 4.54752 -47.772 -11.2407 -12854.7 GPRESSURE: 1802100 306.014 -200.894 -64.6234 -199.37 335.248 18.3367 226.205 139.763 -961.426 PRESSAVG: 1802100 792.186 -31.9906 68.8525 -31.9906 173.432 71.3957 70.2179 57.0111 -983.039 GPRESSAVG: 1802100 795.169 -27.0874 69.2515 -31.329 183.419 61.0435 64.3254 61.4681 -987.397 ENERGY: 1802100 6379.4591 12198.0895 4998.7475 246.9055 -113522.8383 1297.4912 2.0285 0.0000 35073.9674 -53326.1495 307.2963 -88400.1169 -53139.5587 307.9160 -12163.9613 -106.7212 455666.7792 -5.8070 -2.9361 SMD 1802200 -24.2963 -4.21956 -12.2637 0 0 -26.4231 PRESSURE: 1802200 -10661.2 -304.229 153.173 -304.229 -11438.7 70.568 162.408 52.4874 -12241.8 GPRESSURE: 1802200 1024.08 -15.2766 76.0442 -43.1616 481.921 -27.7822 162.002 60.9085 -812.069 PRESSAVG: 1802200 861.958 -8.73379 22.3759 -8.73379 180.443 113.479 25.2734 98.4829 -998.687 GPRESSAVG: 1802200 863.105 -7.01152 17.9093 -15.743 176.731 118.433 32.8152 97.7875 -994.56 ENERGY: 1802200 6296.5317 12169.0184 5039.8967 225.3715 -113489.9014 1201.4992 1.3726 0.0000 35232.4715 -53323.7398 308.6850 -88556.2113 -53137.3827 308.1811 -11447.2204 231.3112 456225.6400 14.5712 15.0924 SMD 1802300 -23.9969 -3.70464 -12.3219 0 0 -22.447 PRESSURE: 1802300 -11023.2 -145.232 -310.34 -145.232 -11909.3 29.043 -307.295 20.8653 -12667.4 GPRESSURE: 1802300 916.123 -28.5862 -48.0567 61.6467 221.634 13.7517 -33.7242 -54.8108 -1219.25 PRESSAVG: 1802300 808.983 74.6809 31.3619 74.6809 198.48 -18.388 38.6289 -33.046 -945.694 GPRESSAVG: 1802300 815.309 77.6911 37.9562 78.1936 196.008 -13.3603 37.0925 -42.524 -945.385 ENERGY: 1802300 6342.4672 12164.0604 4966.3650 250.7432 -113332.7956 1174.8466 1.3644 0.0000 35071.8862 -53361.0626 307.2781 -88432.9488 -53175.3756 307.6471 -11866.6300 -27.1653 456707.5683 20.5898 21.9774 SMD 1802400 -24.1462 -3.60572 -12.1609 0 0 -33.7017 PRESSURE: 1802400 -11658.4 -144.326 120.144 -144.326 -12186.4 -300.758 114.399 -298.961 -13016.4 GPRESSURE: 1802400 704.412 -211.537 351.347 -387.607 136.802 -209.725 289.942 8.81005 -1159.65 PRESSAVG: 1802400 696.951 19.2738 -8.05308 19.2738 172.713 68.8451 -11.3308 65.8357 -956.082 GPRESSAVG: 1802400 695.995 9.28392 -10.6954 16.5093 179.572 64.6335 -11.4424 80.3901 -951.515 ENERGY: 1802400 6430.9011 12216.3157 5059.3987 250.5646 -113436.5227 1259.5632 1.6207 0.0000 34922.6701 -53295.4886 305.9707 -88218.1587 -53113.6543 307.2194 -12287.0603 -106.1470 456562.4352 -28.8058 -25.3160 SMD 1802500 -24.2041 -4.25738 -12.7648 0 -0 8.18371 PRESSURE: 1802500 -11732.9 336.233 -203.003 336.233 -11819.5 523.661 -204.177 527.364 -13161.8 GPRESSURE: 1802500 661.457 134.528 -38.9827 288.759 207.625 243.568 12.0821 309.783 -1317.01 PRESSAVG: 1802500 753.63 15.2006 -49.03 15.2006 256.954 0.558917 -53.6743 3.95375 -975.387 GPRESSAVG: 1802500 757.187 19.3039 -42.0966 11.0469 250.685 1.76434 -57.3638 -0.335476 -973.88 ENERGY: 1802500 6411.3845 12226.0191 5081.3331 243.7333 -113420.1564 1123.5985 0.5246 0.0000 35070.7383 -53262.8250 307.2680 -88333.5634 -53077.1219 308.5069 -12238.1013 -149.3097 456976.4767 11.7322 11.3304 SMD 1802600 -24.2739 -4.70903 -13.2664 0 -0 42.9641 PRESSURE: 1802600 -12154.5 155.015 173.524 155.015 -12132.2 22.9995 169.752 14.2899 -13232.4 GPRESSURE: 1802600 240.666 205.272 93.1011 39.907 -5.66049 -15.8697 127.573 -24.7371 -1270.76 PRESSAVG: 1802600 622.301 86.9083 7.66981 86.9083 319.153 58.453 3.25266 54.2249 -989.375 GPRESSAVG: 1802600 614.213 83.71 -12.3029 92.2536 314.09 50.0769 8.76587 56.2836 -997.531 ENERGY: 1802600 6258.5339 12249.7497 4978.0734 255.1362 -113500.4664 1198.3128 1.0810 0.0000 35288.6066 -53270.9729 309.1768 -88559.5795 -53076.6476 308.4326 -12506.3416 -345.2514 457520.6915 -15.9735 -23.0761 SMD 1802700 -24.1605 -4.59984 -13.4816 0 -0 57.8517 PRESSURE: 1802700 -11101 95.1657 2.5494 95.1657 -12243.2 107.074 0.413159 92.2924 -12903.6 GPRESSURE: 1802700 1150.37 52.8386 -88.3493 -115.104 214.146 1.64103 -27.8937 -155.459 -1003.93 PRESSAVG: 1802700 629.538 35.3754 60.1386 35.3754 315.107 26.5411 58.0699 17.5521 -881.609 GPRESSAVG: 1802700 633.206 36.2876 64.5082 37.9414 315.685 35.1533 41.5295 5.94189 -880.657 ENERGY: 1802700 6431.9159 12151.8289 5009.7857 236.7392 -113560.0172 1348.6141 1.6566 0.0000 35041.1816 -53338.2953 307.0090 -88379.4769 -53148.5333 306.9780 -12082.5859 120.1940 456187.7235 21.0121 22.7445 SMD 1802800 -24.1004 -3.91311 -13.1823 0 -0 36.9854 PRESSURE: 1802800 -11111.6 -43.9211 -88.9675 -43.9211 -11982.5 392.185 -84.2631 374.946 -12565.5 GPRESSURE: 1802800 1017.83 -34.159 -49.0099 -59.8408 224.06 119.756 52.4885 236.244 -737.247 PRESSAVG: 1802800 652.638 -55.8786 112.82 -55.8786 327.122 10.8742 111.828 -5.31579 -935.059 GPRESSAVG: 1802800 660.169 -47.7409 111.581 -52.4928 329.045 10.4418 124.814 6.79721 -937.172 ENERGY: 1802800 6342.3735 12208.5477 5034.8529 245.8266 -113646.5887 1304.2392 1.9005 0.0000 35177.4433 -53331.4049 308.2029 -88508.8482 -53145.7306 308.0628 -11886.5370 168.2140 456629.7049 14.9005 17.3476 SMD 1802900 -23.6231 -3.41866 -12.1816 0 0 -32.6115 PRESSURE: 1802900 -10948.7 -7.14149 231.051 -7.14149 -11570.8 32.4132 242.002 23.5272 -13136.9 GPRESSURE: 1802900 1224.12 52.4022 269.832 113.868 603.091 -17.5208 398.551 62.6652 -1161.84 PRESSAVG: 1802900 627.884 105.652 18.198 105.652 281.504 63.1009 27.0127 49.353 -983.938 GPRESSAVG: 1802900 625.768 95.2345 29.7614 107.472 279.604 66.5342 17.7238 46.7452 -979.862 ENERGY: 1802900 6253.3087 12136.7106 5084.7404 257.7554 -113531.6794 1215.9090 0.4570 0.0000 35225.7011 -53357.0972 308.6257 -88582.7983 -53166.8587 307.5287 -11885.4455 221.7889 456148.7086 -24.8499 -24.8297 SMD 1803000 -23.0532 -4.06985 -12.1118 0 0 -37.5303 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1803000 -12003.1 20.9843 -225.059 20.9843 -12330 107.649 -218.016 95.5063 -13730.9 GPRESSURE: 1803000 322.577 142.702 -241.98 79.7652 -16.403 265.219 -281.892 -118.264 -1669.42 PRESSAVG: 1803000 745.541 7.49761 17.2004 7.49761 310.573 113.457 26.018 104.016 -1007.46 GPRESSAVG: 1803000 749.27 10.179 15.832 2.02407 311.197 103.547 37.739 99.5339 -999.599 TIMING: 1803000 CPU: 41964.3, 0.0233377/step Wall: 41964.3, 0.0233377/step, 27.2079 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1803000 6275.8411 12345.4745 4995.3810 252.6952 -113448.0495 1013.1335 0.7055 0.0000 35191.3840 -53373.4346 308.3250 -88564.8186 -53187.5860 307.8782 -12688.0051 -454.4156 456134.2193 16.2182 20.2896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1803000 WRITING COORDINATES TO DCD FILE AT STEP 1803000 WRITING COORDINATES TO RESTART FILE AT STEP 1803000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1803000 FINISHED WRITING RESTART VELOCITIES SMD 1803100 -22.8943 -4.24842 -12.0102 0 0 -44.6609 PRESSURE: 1803100 -11289.3 132.169 334.246 132.169 -11849.7 271.816 339.444 261.949 -13042.1 GPRESSURE: 1803100 1119.6 196.143 172.524 225.305 370.707 250.55 292.986 188.421 -1107.64 PRESSAVG: 1803100 788.516 86.6946 77.7281 86.6946 293.193 88.6998 82.1793 78.5838 -1041.55 GPRESSAVG: 1803100 784.637 80.9746 82.0723 91.4744 294.389 101.64 73.2467 76.0097 -1047.31 ENERGY: 1803100 6273.5795 12241.6370 5041.4014 243.6207 -113626.8637 1321.5714 0.3731 0.0000 35118.4151 -53386.2655 307.6857 -88504.6806 -53197.7886 308.4836 -12060.3777 127.5553 455913.8587 13.3872 10.5726 SMD 1803200 -22.9914 -4.1503 -11.6126 0 0 -72.3538 PRESSURE: 1803200 -11705.1 26.6388 126.139 26.6388 -12378 279.751 125.927 284.94 -13467.9 GPRESSURE: 1803200 616.784 22.311 157.298 -24.3452 -36.1789 328.384 223.346 229.078 -1224.14 PRESSAVG: 1803200 918.175 75.5657 64.5461 75.5657 300.85 212.968 69.1383 210.289 -1122.23 GPRESSAVG: 1803200 919.202 77.2712 63.2226 68.5261 291.106 194.899 77.365 209.126 -1125.16 ENERGY: 1803200 6335.1861 12294.0936 5086.3361 256.5988 -113742.9526 1419.7355 0.3344 0.0000 34916.0683 -53434.5998 305.9129 -88350.6681 -53249.1796 308.1818 -12516.9915 -214.5125 457554.5137 32.2650 28.3838 SMD 1803300 -22.8529 -4.24455 -11.5379 0 0 -77.616 PRESSURE: 1803300 -11211.3 355.319 -83.8571 355.319 -12218 129.112 -89.6348 139.174 -13604.5 GPRESSURE: 1803300 1175.07 135.307 -111.225 256.028 -42.1709 163.207 -232.49 260.909 -1245.28 PRESSAVG: 1803300 881.458 23.7701 60.6595 23.7701 289.69 96.1631 56.7648 102.327 -1204.48 GPRESSAVG: 1803300 877.699 30.3873 65.3898 20.3993 295.661 109.143 46.5746 97.8382 -1200.06 ENERGY: 1803300 6350.3686 12245.5292 5051.6828 249.3443 -113709.6828 1319.4020 0.9616 0.0000 35156.1041 -53336.2901 308.0159 -88492.3943 -53151.9817 307.3640 -12344.6129 -37.4624 456861.5008 -11.1115 -8.9011 SMD 1803400 -23.0034 -4.57293 -11.5999 0 0 -73.3772 PRESSURE: 1803400 -11559 302.045 -2.49218 302.045 -11606.1 112.375 -5.92152 104.257 -13029.8 GPRESSURE: 1803400 704.572 19.8086 117.466 31.4046 493.696 27.0875 6.79249 0.150816 -820.77 PRESSAVG: 1803400 862.393 56.1883 52.5409 56.1883 295.734 205.519 47.5255 208.126 -1148.47 GPRESSAVG: 1803400 862.272 47.5513 43.5087 64.5077 293.521 198.235 54.4265 215.923 -1151.99 ENERGY: 1803400 6295.0598 12192.9553 5090.0084 243.5477 -113688.6660 1455.4571 0.9398 0.0000 35138.7185 -53271.9794 307.8636 -88410.6979 -53091.1082 308.6856 -12064.9690 125.8325 455988.4900 3.2176 1.2688 SMD 1803500 -23.2613 -4.67964 -12.0553 0 0 -41.8042 PRESSURE: 1803500 -11617.2 302.603 -161.022 302.603 -12007.2 416.631 -155.977 399.145 -13486.5 GPRESSURE: 1803500 617.888 127.758 -71.0023 28.3791 172.976 331.007 52.1066 272.607 -1355.52 PRESSAVG: 1803500 791.417 90.4059 62.3665 90.4059 251.988 87.6058 64.7485 74.5364 -1016.46 GPRESSAVG: 1803500 792.019 90.8009 64.7743 91.6164 262.386 89.897 57.3966 78.0836 -1015.99 ENERGY: 1803500 6455.8787 12156.6659 5046.6346 262.3750 -113671.7547 1436.4754 1.8069 0.0000 35097.3807 -53214.5374 307.5014 -88311.9181 -53028.9206 307.8542 -12370.3118 -188.2172 456094.3255 8.9801 12.8066 SMD 1803600 -23.1463 -4.62976 -12.6104 0 0 -3.30938 PRESSURE: 1803600 -11784.5 241.259 -1.38322 241.259 -11957.2 23.8016 4.07852 2.21161 -13200.7 GPRESSURE: 1803600 717.17 309.82 -95.6344 233.532 332.721 -55.1138 -11.5303 -117.264 -1087.37 PRESSAVG: 1803600 838.219 -57.933 30.2622 -57.933 223.809 64.1799 33.5272 43.4552 -1125.97 GPRESSAVG: 1803600 840.579 -57.0384 30.3382 -55.5032 221.981 70.4718 36.0118 37.6079 -1128.48 ENERGY: 1803600 6355.9646 12360.7790 5068.6180 255.5404 -113544.3836 1242.0756 2.9525 0.0000 35110.0017 -53148.4519 307.6120 -88258.4535 -52957.8138 309.2206 -12314.1535 -12.4924 456242.3709 -21.3135 -21.9743 SMD 1803700 -23.1932 -4.42672 -12.4548 0 0 -14.1874 PRESSURE: 1803700 -11965.2 74.9653 -72.0083 74.9653 -11771.1 45.8392 -68.2871 35.5946 -13916.7 GPRESSURE: 1803700 369.885 -32.6665 -34.6606 41.8406 140.784 -104.463 -90.1226 24.7152 -1536.61 PRESSAVG: 1803700 820.798 44.9562 96.5828 44.9562 267.039 15.5082 97.8015 -0.731467 -991.054 GPRESSAVG: 1803700 818.396 53.0994 94.7777 48.7545 261.303 14.7268 110.634 3.50233 -982.577 ENERGY: 1803700 6396.3733 12259.8163 5028.9020 243.1428 -113322.7205 991.9699 2.3694 0.0000 35275.5758 -53124.5710 309.0627 -88400.1468 -52941.4749 309.0709 -12550.9982 -341.9791 455855.4988 32.2607 32.3739 SMD 1803800 -23.2426 -4.86817 -12.3999 0 0 -18.0743 PRESSURE: 1803800 -10674.6 248.797 -22.3368 248.797 -11943.3 -146.583 -18.9803 -163.832 -12883.5 GPRESSURE: 1803800 1279.17 274.799 -171.172 28.1241 411.976 -38.9102 -185.024 -66.3453 -650.679 PRESSAVG: 1803800 828.684 10.1893 -21.3628 10.1893 419.094 -19.5401 -17.6621 -31.2752 -1208.47 GPRESSAVG: 1803800 821.487 1.64839 -21.8844 17.5238 421.835 -19.9454 -22.5139 -36.0268 -1210.91 ENERGY: 1803800 6315.2998 12220.7405 5047.3492 245.6001 -113507.8207 1318.6224 1.9620 0.0000 35184.5872 -53173.6597 308.2655 -88358.2469 -52992.1562 309.0112 -11833.7823 346.8220 455256.2324 13.1020 10.8050 SMD 1803900 -23.9197 -4.94191 -12.5915 0 0 -4.83162 PRESSURE: 1803900 -11248.4 -412.35 360.524 -412.35 -11851.2 -152.041 367.309 -183.537 -13179 GPRESSURE: 1803900 869.118 -195.097 156.023 -140.968 444.327 -95.7482 325.606 -166.595 -954.773 PRESSAVG: 1803900 778.893 -19.754 48.5032 -19.754 188.344 -5.01474 55.497 -33.0125 -986.97 GPRESSAVG: 1803900 781.883 -21.1992 54.5742 -26.448 181.465 -4.37246 53.5803 -20.9778 -984.155 ENERGY: 1803900 6284.7437 12272.6448 5022.8599 234.4148 -113608.7866 1266.8195 3.0444 0.0000 35326.7762 -53197.4833 309.5112 -88524.2595 -53002.5460 308.5070 -12092.8766 119.5573 455280.4781 -6.5779 -6.9361 SMD 1804000 -24.344 -4.70781 -12.339 0 0 -22.4398 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1804000 -12037.9 -273.933 91.2064 -273.933 -12153.9 -103.562 94.2216 -144.659 -13613.8 GPRESSURE: 1804000 263.068 -68.2457 31.6048 -89.4286 211.654 -22.8208 -75.1977 -133.712 -1382.25 PRESSAVG: 1804000 715.855 33.7079 133.382 33.7079 326.467 0.273387 136.428 -33.6806 -1036.63 GPRESSAVG: 1804000 718.819 40.467 118.259 36.9723 335.94 7.27451 141.35 -45.113 -1044.96 TIMING: 1804000 CPU: 41987.6, 0.0233633/step Wall: 41987.6, 0.0233633/step, 27.2312 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1804000 6449.6986 12311.6965 5001.7084 228.9735 -113765.5740 1230.4839 4.0268 0.0000 35299.6615 -53239.3248 309.2737 -88538.9863 -53055.6365 308.8999 -12601.8495 -302.5101 455156.5456 1.8979 3.2649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1804000 WRITING COORDINATES TO DCD FILE AT STEP 1804000 WRITING COORDINATES TO RESTART FILE AT STEP 1804000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1804000 FINISHED WRITING RESTART VELOCITIES SMD 1804100 -24.1118 -4.52133 -12.1797 0 0 -33.5826 PRESSURE: 1804100 -11017.3 123.196 7.07081 123.196 -11963.9 32.4674 10.3588 -2.35862 -13153.6 GPRESSURE: 1804100 1027.83 -16.549 -75.7872 217.295 194.066 -163.552 0.1252 -3.98928 -875.342 PRESSAVG: 1804100 797.843 -33.1596 78.5885 -33.1596 259.808 -11.2409 82.0325 -50.1338 -1050.15 GPRESSAVG: 1804100 787.76 -31.4751 86.4299 -31.5356 261.527 -25.6767 75.2279 -42.5717 -1049.75 ENERGY: 1804100 6296.1963 12346.4778 5051.6509 243.9205 -113428.4233 1085.7537 4.7748 0.0000 35256.9543 -53142.6950 308.8995 -88399.6494 -52958.5540 309.3936 -12044.9794 115.5167 455645.6792 2.5014 -0.1558 SMD 1804200 -23.3937 -4.54533 -12.008 0 0 -45.5803 PRESSURE: 1804200 -11327.6 -59.5036 -72.8828 -59.5036 -12358.2 252.827 -69.0054 219.744 -13276.4 GPRESSURE: 1804200 658.503 200.67 70.9248 38.5081 170.695 67.337 102.484 -58.8667 -1066.44 PRESSAVG: 1804200 727.985 69.2232 55.8909 69.2232 309.709 88.3794 60.3127 54.7735 -1027.31 GPRESSAVG: 1804200 737.824 82.7693 64.7317 49.9039 295.752 96.2439 65.2246 47.8039 -1026.06 ENERGY: 1804200 6247.3145 12309.9116 5042.6703 237.7485 -113196.7162 1084.4369 4.0237 0.0000 35200.6537 -53069.9571 308.4062 -88270.6108 -52881.4791 309.6482 -12320.7321 -79.0821 455162.4394 3.4621 2.5067 LDB: ============= START OF LOAD BALANCING ============== 42036.7 LDB: ============== END OF LOAD BALANCING =============== 42036.7 SMD 1804300 -22.4669 -4.67253 -12.207 0 0 -31.8221 PRESSURE: 1804300 -11178.6 -48.3013 323.006 -48.3013 -12519 94.7231 320.742 63.729 -14014.4 GPRESSURE: 1804300 766.444 -91.0953 151.918 -3.13508 -28.8681 -133.197 303.179 23.5247 -1574.11 PRESSAVG: 1804300 682.681 -24.3561 18.5738 -24.3561 192.154 106.974 16.1158 70.9264 -923.185 GPRESSAVG: 1804300 680.464 -41.2271 7.57858 -17.0177 201.281 96.4737 8.72345 79.5834 -917.609 ENERGY: 1804300 6389.6695 12200.2326 5036.4794 248.9110 -113184.1234 1015.5401 3.1723 0.0000 35139.2109 -53150.9077 307.8679 -88290.1186 -52966.7729 308.8435 -12570.6904 -278.8447 454893.1143 -16.1165 -11.9547 LDB: ============= START OF LOAD BALANCING ============== 42039 LDB: TIME 42039 LOAD: AVG 1.5419 MAX 1.59524 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25751 LDB: TIME 42039 LOAD: AVG 1.5419 MAX 1.59524 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25751 LDB: ============== END OF LOAD BALANCING =============== 42039 SMD 1804400 -22.7462 -5.22944 -12.4577 0 0 -14.4754 PRESSURE: 1804400 -11731.7 50.4984 -110.86 50.4984 -11446.7 -54.5414 -123.373 -87.2382 -12719 GPRESSURE: 1804400 561.132 133.57 -52.9414 63.6156 778.911 -83.6122 -183.818 -11.0617 -753.453 PRESSAVG: 1804400 750.893 -2.89909 36.5754 -2.89909 324.1 -58.4457 28.9724 -89.9192 -1034.19 GPRESSAVG: 1804400 754.365 -4.90236 39.5395 -11.6406 320.254 -50.0672 36.4172 -90.4248 -1041.26 ENERGY: 1804400 6366.9376 12376.0185 5035.6193 268.7805 -113527.8977 1221.8783 4.8940 0.0000 35224.7741 -53028.9954 308.6176 -88253.7695 -52847.9845 309.2680 -11965.8064 195.5301 455026.8306 13.6026 11.1187 SMD 1804500 -22.9001 -5.71308 -12.8259 0 -0 11.0408 PRESSURE: 1804500 -11929.5 -258.659 -4.57701 -258.659 -12255.8 226.106 -16.8809 205.748 -13401.2 GPRESSURE: 1804500 420.751 -171.805 169.241 -210.517 198.719 355.639 -106.189 415.612 -1272.25 PRESSAVG: 1804500 673.738 -16.5442 31.5742 -16.5442 332.082 25.1813 13.6557 -2.15992 -1026.85 GPRESSAVG: 1804500 675.528 -18.5702 29.5369 -7.17876 325.88 28.9723 15.4165 -1.7074 -1023.2 ENERGY: 1804500 6288.3808 12260.0661 5067.9634 245.1593 -113211.4738 1024.0988 2.1314 0.0000 35322.9171 -53000.7570 309.4774 -88323.6741 -52813.1605 309.5186 -12528.8292 -217.5935 455281.4530 -7.0090 -7.2634 SMD 1804600 -23.3476 -5.26469 -12.5915 0 0 -5.31797 PRESSURE: 1804600 -11416.9 529.065 392.939 529.065 -12155 -382.476 388.428 -399.162 -12882 GPRESSURE: 1804600 873.897 340.382 117.586 352.99 275.537 -73.985 353.009 -84.7169 -1020.2 PRESSAVG: 1804600 734.023 8.11473 19.64 8.11473 287.758 -40.5023 11.1387 -58.7057 -1039.07 GPRESSAVG: 1804600 734.385 -2.43135 30.7793 9.10508 292.679 -43.9911 6.23487 -60.7633 -1043.85 ENERGY: 1804600 6375.4431 12374.1284 5029.0529 248.2388 -113690.4654 1299.6159 1.9845 0.0000 35294.5793 -53067.4224 309.2292 -88362.0017 -52885.4139 309.3614 -12151.2975 43.0790 454977.2352 -5.7633 -5.5959 SMD 1804700 -23.8495 -4.41529 -12.3128 0 0 -24.7471 PRESSURE: 1804700 -11276.9 180.629 413.943 180.629 -11739.2 -6.39023 413.25 -20.6142 -13411.6 GPRESSURE: 1804700 877.505 48.3808 362.274 -81.1906 301.798 -180.088 462.117 70.1518 -1083.72 PRESSAVG: 1804700 743.715 -66.4408 147.615 -66.4408 265.476 -102.439 140.979 -117.898 -1001.58 GPRESSAVG: 1804700 733.158 -56.7159 140.074 -73.4975 265.15 -107.855 148.003 -113.282 -1000.77 ENERGY: 1804700 6379.8896 12290.3758 5057.1066 245.2595 -113719.6719 1338.8043 1.4215 0.0000 35355.0259 -53051.7887 309.7587 -88406.8146 -52873.6576 309.7975 -12142.5629 31.8623 455659.5735 2.5386 -0.8217 SMD 1804800 -24.0053 -3.5083 -12.1867 0 0 -33.5786 PRESSURE: 1804800 -11757.2 -18.3408 -431.844 -18.3408 -12054.5 138.284 -434.735 126.268 -13408.3 GPRESSURE: 1804800 869.133 -111.273 -146.58 -54.817 408.944 49.3989 -205.424 181.088 -1188.58 PRESSAVG: 1804800 872.151 -72.2699 111.559 -72.2699 280.16 -49.8622 114.283 -64.0395 -1212.73 GPRESSAVG: 1804800 875.785 -71.5212 115.232 -69.8427 281.554 -41.5654 111.974 -63.4352 -1205.07 ENERGY: 1804800 6372.3122 12134.4286 4981.7287 255.4237 -113534.4466 1444.3866 3.2110 0.0000 35171.4087 -53171.5471 308.1500 -88342.9558 -52989.1500 308.8278 -12406.6505 29.8332 455397.4991 -20.1390 -15.9098 SMD 1804900 -24.2451 -3.31876 -12.2142 0 0 -31.7395 PRESSURE: 1804900 -11758.4 -103.775 -372.878 -103.775 -11451.4 -5.74382 -376.56 -17.9429 -13583.7 GPRESSURE: 1804900 384.749 -255.794 -206.929 -197.818 267.832 -240.75 10.0923 -22.2048 -1637.87 PRESSAVG: 1804900 696.58 -28.6951 54.688 -28.6951 368.342 3.95301 49.9911 -9.19741 -1096.09 GPRESSAVG: 1804900 694.041 -24.7811 52.5363 -30.354 369.525 -2.99958 46.1944 -12.7165 -1109.78 ENERGY: 1804900 6423.2402 12382.8048 5002.8296 264.2392 -113037.8744 843.9087 4.0667 0.0000 34932.2524 -53184.5329 306.0547 -88116.7853 -52999.7309 308.7097 -12264.4995 -328.4305 455349.9015 -10.3903 -15.4043 SMD 1805000 -24.55 -3.8092 -12.2007 0 0 -32.745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1805000 -11133.8 14.3075 -253.758 14.3075 -11310.7 -78.783 -259.809 -100.042 -13254.7 GPRESSURE: 1805000 1050.63 184.082 73.9105 50.0091 690.115 -168.429 23.9138 -171.362 -897.591 PRESSAVG: 1805000 702.394 -87.8859 44.2026 -87.8859 549.999 -156.402 42.5736 -174.853 -1227.54 GPRESSAVG: 1805000 703.905 -90.6251 45.7484 -82.1808 550.375 -145.57 46.1285 -167.346 -1224.93 TIMING: 1805000 CPU: 42010.8, 0.0231858/step Wall: 42010.8, 0.0231858/step, 27.0179 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1805000 6433.9371 12306.0314 5006.3817 257.0531 -113615.7085 1282.8767 3.1886 0.0000 35124.0318 -53202.2082 307.7349 -88326.2400 -53019.7961 308.7646 -11899.7390 281.0529 453698.7245 8.2832 9.7822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1805000 WRITING COORDINATES TO DCD FILE AT STEP 1805000 WRITING COORDINATES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART VELOCITIES SMD 1805100 -24.5218 -4.21793 -12.1858 0 0 -33.8477 PRESSURE: 1805100 -11777.4 -76.6318 187.14 -76.6318 -11952 -362.47 177.267 -384.267 -13592.8 GPRESSURE: 1805100 580.724 -186.13 109.681 -9.24089 149.434 -272.697 175.446 -228.563 -1456.35 PRESSAVG: 1805100 707.25 -121.355 53.1518 -121.355 484.819 -95.0599 47.3639 -117.162 -1269.46 GPRESSAVG: 1805100 709.524 -111.561 43.9734 -114.029 486.504 -100.274 49.0552 -123.194 -1259.71 ENERGY: 1805100 6425.3422 12220.3520 5055.2835 249.3873 -113189.7826 1044.5254 3.1341 0.0000 35031.5991 -53160.1591 306.9251 -88191.7582 -52980.2844 308.2902 -12440.7230 -242.0638 454763.8710 -25.7972 -21.2282 SMD 1805200 -24.2364 -4.60239 -12.2758 0 0 -27.6677 PRESSURE: 1805200 -11844.5 322.863 114.998 322.863 -11963.4 -279.774 98.9738 -308.322 -13275.4 GPRESSURE: 1805200 699.888 207.154 305.461 6.72593 191.751 -63.4595 263.585 -219.243 -1342.08 PRESSAVG: 1805200 727.424 44.4216 153.053 44.4216 418.114 -80.527 134.805 -104.113 -1120.27 GPRESSAVG: 1805200 726.697 35.33 156.81 32.3617 425.666 -70.6552 131.781 -103.337 -1123.4 ENERGY: 1805200 6361.4649 12136.4155 5042.5309 258.4786 -113233.2043 994.5063 2.7618 0.0000 35221.8210 -53215.2252 308.5917 -88437.0462 -53024.6914 308.2637 -12361.1014 -150.1477 455316.7211 8.4212 9.6530 SMD 1805300 -23.835 -4.93902 -12.4808 0 0 -13.4941 PRESSURE: 1805300 -11638.6 -11.7506 174.696 -11.7506 -11173.7 -52.0205 152.638 -80.6282 -13332 GPRESSURE: 1805300 889.779 57.4731 281.466 105.069 680.784 -56.4934 114.516 -28.4337 -1225.7 PRESSAVG: 1805300 632.63 -21.0078 57.0032 -21.0078 517.662 -100.261 37.7375 -124.536 -1091.89 GPRESSAVG: 1805300 631.353 -22.655 59.7982 -22.8655 509.867 -113.204 28.7122 -121.519 -1094.61 ENERGY: 1805300 6294.2900 12299.1775 5061.8836 248.5766 -113425.5662 1165.7608 3.8341 0.0000 35160.5816 -53191.4619 308.0551 -88352.0435 -53007.7747 308.1090 -12048.1047 114.9533 454649.3964 19.4690 15.5357 SMD 1805400 -23.1781 -5.00662 -12.5013 0 0 -12.1408 PRESSURE: 1805400 -10978.4 51.2339 452.939 51.2339 -11906 -329.661 437.589 -344.31 -12944.9 GPRESSURE: 1805400 1135.69 180.976 278.905 42.8804 337.973 -133.294 287.735 -137.636 -905.828 PRESSAVG: 1805400 685.626 -28.1644 62.02 -28.1644 394.062 -43.7771 43.1888 -71.5428 -1153.16 GPRESSAVG: 1805400 680.497 -23.0521 57.1096 -19.4581 399.797 -45.7292 46.7588 -80.9848 -1152.25 ENERGY: 1805400 6367.6459 12410.6148 5068.6487 260.3111 -113784.6716 1403.3365 3.0926 0.0000 35091.1901 -53179.8318 307.4472 -88271.0219 -52991.2226 308.2940 -11943.1064 189.2788 454944.7112 -24.4916 -23.9844 SMD 1805500 -22.6276 -5.01188 -12.409 0 0 -18.6209 PRESSURE: 1805500 -11132.1 105.416 -53.5896 105.416 -11751.1 43.9323 -61.4812 16.2846 -13282.4 GPRESSURE: 1805500 850.045 44.4721 29.2943 114.523 400.106 31.8962 12.7817 113.978 -1326.25 PRESSAVG: 1805500 813.409 87.6405 101.675 87.6405 336.527 53.5713 90.8185 29.9534 -1217.77 GPRESSAVG: 1805500 823.714 93.8072 103.459 72.1625 323.376 58.4687 102.352 29.6057 -1217.2 ENERGY: 1805500 6309.7535 12249.1613 5044.2044 255.9546 -113363.9377 1163.5166 3.6151 0.0000 35164.5258 -53173.2064 308.0897 -88337.7322 -52991.0469 308.6407 -12055.1668 -25.3680 456087.3132 -22.6101 -23.3706 SMD 1805600 -22.6473 -5.11714 -12.191 0 0 -33.8365 PRESSURE: 1805600 -11323.3 -134.47 176.46 -134.47 -11282.7 -125.022 164.56 -150.894 -12951.2 GPRESSURE: 1805600 854.62 -103.949 169.812 34.9064 749.896 43.6541 90.5333 -8.71494 -790.316 PRESSAVG: 1805600 780.818 4.70597 97.5317 4.70597 445.492 62.0836 85.2004 38.0001 -1225.33 GPRESSAVG: 1805600 782.254 -6.34804 99.8572 9.55193 451.525 60.2448 74.4762 34.9077 -1220.79 ENERGY: 1805600 6295.2105 12294.0744 5069.7587 242.8356 -113657.9513 1311.6013 4.8005 0.0000 35216.7686 -53222.9018 308.5474 -88439.6704 -53031.6300 308.8601 -11852.3852 271.4000 455212.7203 0.3251 4.3312 SMD 1805700 -22.628 -5.01189 -12.0942 0 0 -40.6308 PRESSURE: 1805700 -10829.9 -357.832 -170.359 -357.832 -11402.1 284.637 -184.274 259.69 -13429.2 GPRESSURE: 1805700 1286.96 -164.94 -176.412 -124.897 595.368 136.338 -140.609 56.8764 -1228.65 PRESSAVG: 1805700 900.454 -22.9221 19.0054 -22.9221 304.334 -8.26304 6.01364 -33.1632 -1309.58 GPRESSAVG: 1805700 899.059 -16.8442 14.903 -17.4378 307.441 -8.4123 18.3908 -48.9851 -1310.81 ENERGY: 1805700 6270.0181 12326.4176 5097.0978 246.9851 -113650.0956 1390.2609 4.4559 0.0000 35117.6061 -53197.2542 307.6786 -88314.8603 -53013.4861 308.8125 -11887.0596 217.8930 455334.3244 -34.9321 -34.7701 SMD 1805800 -22.7497 -4.7215 -12.213 0 0 -32.4481 PRESSURE: 1805800 -11720.1 -161.082 -143.19 -161.082 -12060.4 -18.0991 -161.291 -38.8801 -13833.6 GPRESSURE: 1805800 661.093 7.90429 -44.8715 79.1486 -28.0564 -247.106 -200.563 -221.764 -1442.18 PRESSAVG: 1805800 884.449 -33.0658 14.389 -33.0658 411.41 -1.72092 -2.81718 -27.6585 -1178.56 GPRESSAVG: 1805800 881.227 -30.5047 28.9009 -26.6176 409.21 -1.53702 -9.12274 -3.6336 -1175.94 ENERGY: 1805800 6298.9358 12257.5940 5076.6369 270.8494 -113167.7521 1032.5528 2.8937 0.0000 35053.7596 -53174.5298 307.1192 -88228.2894 -52987.6660 308.8028 -12538.0318 -269.7140 456175.6539 39.0989 38.1673 SMD 1805900 -23.1165 -4.30667 -11.9775 0 0 -48.8766 PRESSURE: 1805900 -11540.4 -113.121 281.879 -113.121 -11497.1 -135.536 260.693 -157.883 -13729.2 GPRESSURE: 1805900 837.477 148.088 207.41 106.021 587.463 -288.402 -5.029 -493.914 -1264.17 PRESSAVG: 1805900 897.907 59.4225 58.7045 59.4225 362.356 -9.34363 38.9906 -27.4376 -1167.58 GPRESSAVG: 1805900 895.805 59.7456 50.3084 47.6165 361.706 -12.1678 45.8672 -25.1426 -1167.46 ENERGY: 1805900 6232.8644 12158.7114 5090.6112 256.4806 -113281.5262 1025.6589 3.1203 0.0000 35312.0916 -53201.9878 309.3826 -88514.0794 -53020.8388 308.5010 -12255.5360 53.5911 455341.5035 30.8935 30.0167 SMD 1806000 -23.2018 -4.28165 -11.9851 0 0 -48.4179 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1806000 -11602.2 -314.673 -38.6112 -314.673 -11828.2 83.0172 -59.958 60.5199 -14180.2 GPRESSURE: 1806000 852.844 -90.2625 -3.1037 -110.139 340.339 272.441 -247.813 -183.54 -1685.37 PRESSAVG: 1806000 826.95 -66.9987 86.2522 -66.9987 354.98 2.49142 65.3117 -24.7272 -1218.15 GPRESSAVG: 1806000 823.762 -86.4657 84.8783 -57.0444 354.212 3.68231 53.0611 -28.7604 -1227.1 TIMING: 1806000 CPU: 42034.1, 0.0233119/step Wall: 42034.1, 0.0233119/step, 27.1583 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1806000 6401.7854 12204.3929 5082.3606 261.9687 -113439.7619 1254.3045 4.0217 0.0000 35035.5576 -53195.3705 306.9598 -88230.9281 -53016.9733 307.7836 -12536.8946 -164.0614 455149.4611 -12.0729 -16.3761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1806000 WRITING COORDINATES TO DCD FILE AT STEP 1806000 WRITING COORDINATES TO RESTART FILE AT STEP 1806000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1806000 FINISHED WRITING RESTART VELOCITIES SMD 1806100 -22.9592 -4.25379 -11.9761 0 0 -49.1145 PRESSURE: 1806100 -11013.1 -187.52 -106.491 -187.52 -11350.7 56.5757 -116.763 48.379 -13087.9 GPRESSURE: 1806100 1071.41 26.0504 48.7847 -387.607 461.965 105.751 -38.1301 -35.0699 -1241.02 PRESSAVG: 1806100 875.37 -0.92153 57.3097 -0.92153 416.583 83.3614 41.6328 69.3914 -1219.9 GPRESSAVG: 1806100 876.524 14.8684 61.9782 -13.9938 411.143 80.6455 52.982 66.9005 -1220.53 ENERGY: 1806100 6268.9956 12271.0598 5090.2042 238.0391 -113353.2623 1087.3342 4.2543 0.0000 35083.9754 -53309.3997 307.3840 -88393.3751 -53115.4444 308.1538 -11817.2387 97.4529 456060.7363 24.0189 22.3779 SMD 1806200 -23.1258 -4.43492 -12.4672 0 0 -15.0603 PRESSURE: 1806200 -10703.4 89.1246 134.554 89.1246 -11207.2 197.288 128.197 190.956 -13212.8 GPRESSURE: 1806200 1192.2 194.458 72.2651 -4.52291 683.973 -40.2548 353.108 113.583 -1185.37 PRESSAVG: 1806200 886.169 -43.3786 14.7245 -43.3786 328.368 17.5696 7.66534 10.0612 -1235.14 GPRESSAVG: 1806200 884.464 -50.4291 5.65843 -30.8751 336.781 21.6813 -1.13788 18.0182 -1231.19 ENERGY: 1806200 6309.1880 12179.8666 5067.4804 242.4523 -113298.1385 1217.8494 2.7821 0.0000 35051.0562 -53227.4634 307.0956 -88278.5196 -53048.8545 307.6493 -11707.8054 230.2670 455885.8374 -6.8673 -3.3158 SMD 1806300 -23.7873 -4.94914 -12.6626 0 0 -1.55933 PRESSURE: 1806300 -11534.9 -58.1385 105.44 -58.1385 -11407.5 17.823 96.1317 18.4058 -14067 GPRESSURE: 1806300 590.195 -163.147 113.027 70.0232 353.73 -156.702 237.966 -185.261 -1796.56 PRESSAVG: 1806300 905.364 -45.1833 175.118 -45.1833 320.776 23.1132 163.085 16.8337 -1301.51 GPRESSAVG: 1806300 907.79 -50.6968 183.831 -48.4688 323.057 25.0029 164.968 5.34518 -1298 ENERGY: 1806300 6363.3620 12291.4053 5075.1331 236.8675 -113149.7279 1025.1444 2.5909 0.0000 34940.0586 -53215.1660 306.1231 -88155.2247 -53033.8547 308.1592 -12336.4602 -284.2119 456442.1195 -25.1243 -22.3855 SMD 1806400 -24.0255 -4.5573 -12.1833 0 0 -34.9247 PRESSURE: 1806400 -11803 99.8125 207.692 99.8125 -11787.5 164.901 201.91 160.748 -13954.4 GPRESSURE: 1806400 436.986 12.0408 89.0863 -113.709 182.901 109.663 129.769 165.423 -1752.99 PRESSAVG: 1806400 836.992 -13.7145 116.918 -13.7145 422.266 67.5455 112.057 63.8791 -1231.19 GPRESSAVG: 1806400 842.304 -9.00192 109.471 -20.7152 417.51 61.2395 113.867 65.8057 -1223.3 ENERGY: 1806400 6333.8829 12188.5488 5065.5348 259.7523 -113219.4174 956.6867 2.6657 0.0000 35194.4563 -53217.8899 308.3519 -88412.3462 -53032.8354 308.3203 -12514.9686 -377.7022 455400.2313 9.3561 12.1702 SMD 1806500 -23.401 -3.92984 -12.1581 0 0 -36.7461 PRESSURE: 1806500 -11444.7 150.322 -191.278 150.322 -11948.9 296.871 -199.868 288.021 -13230.7 GPRESSURE: 1806500 904.333 53.6909 -203.797 48.8313 472.95 4.14978 -255.553 222.889 -1043.4 PRESSAVG: 1806500 798.125 20.2416 15.79 20.2416 281.53 -31.1058 6.40577 -33.9935 -1194.56 GPRESSAVG: 1806500 802.463 29.9583 20.8783 23.4392 290.436 -30.8893 7.57708 -28.4764 -1201.08 ENERGY: 1806500 6309.4170 12202.1246 5054.8795 250.8924 -113429.7390 1148.1185 2.4762 0.0000 35266.2389 -53195.5919 308.9809 -88461.8308 -53008.5333 308.6641 -12208.0861 111.2941 455074.2200 -38.3031 -36.0615 SMD 1806600 -22.9088 -4.49034 -12.2863 0 0 -27.9068 PRESSURE: 1806600 -11582.5 -88.7784 -235.789 -88.7784 -12189.3 241.235 -240.01 226.247 -13224.1 GPRESSURE: 1806600 856.301 20.9597 -100.38 14.2082 312.795 350.923 -211.555 149.072 -1046.46 PRESSAVG: 1806600 946.162 17.8734 -44.4659 17.8734 345.391 135.875 -49.8122 121.338 -1185.11 GPRESSAVG: 1806600 939.782 23.9968 -40.6876 22.6198 337.262 136.071 -50.4645 122.194 -1180.31 ENERGY: 1806600 6238.5819 12192.8847 5101.8471 251.0264 -113389.4464 1242.6527 1.7891 0.0000 35149.8637 -53210.8009 307.9612 -88360.6645 -53025.9652 308.1047 -12331.9860 40.8784 455558.5426 35.4825 32.2444 SMD 1806700 -23.1152 -4.97778 -12.3085 0 0 -26.4392 PRESSURE: 1806700 -10930.1 198.348 -362.292 198.348 -11464.5 271.768 -361.684 255.621 -13483.1 GPRESSURE: 1806700 1186.71 303.076 -163.423 215.986 819.824 184.297 -282.401 104.146 -1210.67 PRESSAVG: 1806700 936.92 7.01923 -123.123 7.01923 350.388 46.0261 -125.627 31.7264 -1239.07 GPRESSAVG: 1806700 933.239 4.30136 -123.197 3.89637 348.964 55.0144 -135.956 25.0417 -1244.4 ENERGY: 1806700 6342.8111 12144.2715 5054.8139 258.7125 -113541.0561 1392.6742 1.9381 0.0000 35140.5523 -53205.2826 307.8797 -88345.8349 -53019.5680 309.2537 -11959.2069 265.2865 455058.0074 16.0796 12.6008 SMD 1806800 -23.4293 -4.94007 -12.3131 0 0 -26.1869 PRESSURE: 1806800 -11087.1 38.6397 -63.2277 38.6397 -11436.5 217.792 -63.2779 212.448 -12870 GPRESSURE: 1806800 951.57 72.9813 177.362 15.9548 871.639 211.041 306.293 266.626 -710.256 PRESSAVG: 1806800 903.945 26.9601 -41.391 26.9601 408.889 103.408 -39.5415 91.9132 -1326.52 GPRESSAVG: 1806800 904.625 22.3563 -47.8106 30.4894 408.908 111.874 -35.304 95.1808 -1324.15 ENERGY: 1806800 6241.7215 12219.6224 5041.4515 246.4077 -113414.8669 1376.0537 1.1436 0.0000 35122.2878 -53166.1787 307.7196 -88288.4665 -52976.9397 308.8683 -11797.8775 370.9843 454842.4867 -4.5608 -3.5392 SMD 1806900 -23.6138 -4.30985 -12.4721 0 0 -15.2063 PRESSURE: 1806900 -11145.8 166.245 -234.645 166.245 -12119.5 -299.708 -227.386 -307.301 -13137.9 GPRESSURE: 1806900 866.73 115.415 -63.2379 59.4704 210.385 -123.174 118.022 -68.7016 -1079.72 PRESSAVG: 1806900 780.37 39.0701 16.552 39.0701 445.773 -7.92588 25.5126 -12.1706 -1225.72 GPRESSAVG: 1806900 789.602 39.3948 15.344 36.9035 448.366 -19.579 34.9383 -16.4185 -1229.51 ENERGY: 1806900 6420.7200 12206.9958 5058.7232 263.6882 -113512.6035 1379.2374 1.1764 0.0000 35055.7564 -53126.3060 307.1367 -88182.0624 -52948.9188 307.9131 -12134.3726 -0.8693 456156.4211 0.1416 2.8193 SMD 1807000 -23.6174 -4.18642 -12.4703 0 0 -15.4063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1807000 -11513.3 205.067 252.628 205.067 -11592.3 -98.2181 260.617 -104.11 -14010.1 GPRESSURE: 1807000 385.045 79.185 213.493 117.64 221.487 52.6606 207.369 -80.4208 -1717.77 PRESSAVG: 1807000 895.933 -11.0036 16.6038 -11.0036 323.467 -35.1144 26.0602 -39.6955 -1221.59 GPRESSAVG: 1807000 893.704 -14.9828 9.33022 -8.4041 324.933 -27.6899 14.9803 -41.8775 -1223.42 TIMING: 1807000 CPU: 42057.8, 0.0236586/step Wall: 42057.8, 0.0236586/step, 27.5557 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1807000 6358.1447 12211.4159 5018.8773 261.6655 -113377.7160 1184.6668 1.4001 0.0000 35163.8096 -53177.7361 308.0834 -88341.5457 -52991.7655 308.6033 -12371.9085 -370.4113 457056.8659 -0.7294 -1.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1807000 WRITING COORDINATES TO DCD FILE AT STEP 1807000 WRITING COORDINATES TO RESTART FILE AT STEP 1807000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1807000 FINISHED WRITING RESTART VELOCITIES SMD 1807100 -23.2932 -4.23749 -12.409 0 0 -19.7318 PRESSURE: 1807100 -10311.8 -58.0815 -260.059 -58.0815 -11244.6 177.625 -260.758 165.149 -13459.7 GPRESSURE: 1807100 1654.93 148.231 -148.601 66.2131 831.827 240.472 74.4524 11.0554 -1038.45 PRESSAVG: 1807100 907.947 36.7232 23.5478 36.7232 340.669 17.5593 27.9009 9.48373 -1299.13 GPRESSAVG: 1807100 911.506 45.6024 37.157 24.9944 340.231 4.08074 27.7081 16.4646 -1289.7 ENERGY: 1807100 6373.1834 12225.0031 4995.9150 252.2841 -113456.1811 1402.7833 1.3003 0.0000 35069.3962 -53136.3157 307.2562 -88205.7119 -52952.8628 307.9471 -11672.0332 482.7675 455196.8206 -16.8379 -12.6558 SMD 1807200 -23.1475 -4.32434 -12.4344 0 0 -18.0357 PRESSURE: 1807200 -11401.9 182.561 57.6061 182.561 -12130.5 222.667 59.844 212.076 -13595.9 GPRESSURE: 1807200 849.283 42.2869 51.1579 245.426 196.282 258.593 248.43 250.604 -1210.28 PRESSAVG: 1807200 966.399 64.8989 13.1799 64.8989 232.647 54.9694 15.4214 42.069 -1252.09 GPRESSAVG: 1807200 961.8 48.2373 7.62423 81.6363 240.673 59.6363 19.6656 60.1322 -1254.38 ENERGY: 1807200 6378.6223 12117.6747 5083.2012 256.4118 -113340.0924 1139.8459 2.0284 0.0000 35242.5162 -53119.7919 308.7730 -88362.3081 -52940.7734 308.5229 -12376.1206 -54.9044 455266.7856 -17.6810 -17.3032 SMD 1807300 -23.1915 -4.80619 -12.7364 0 -0 2.87736 PRESSURE: 1807300 -11474.7 -59.7081 233.185 -59.7081 -12136.4 309.811 234.903 298.034 -13102.9 GPRESSURE: 1807300 799.887 -52.1256 263.509 -144.468 358.637 184.591 201.453 140.16 -846.598 PRESSAVG: 1807300 935.603 91.16 -13.3325 91.16 230.498 115.671 -17.0047 105.241 -1106.6 GPRESSAVG: 1807300 928.37 95.9616 -14.9009 88.2808 230.959 103.342 -19.0613 96.1003 -1114.39 ENERGY: 1807300 6368.3716 12313.2911 5059.9882 274.5034 -113504.1177 1271.5003 2.7034 0.0000 35106.6756 -53107.0841 307.5829 -88213.7597 -52919.9858 308.8753 -12237.9644 103.9753 454732.1762 19.8354 14.9784 SMD 1807400 -23.0785 -5.20485 -12.9133 0 -0 15.0957 PRESSURE: 1807400 -11041.1 345.656 -166.979 345.656 -11824.8 166.605 -168.164 156.303 -13109.2 GPRESSURE: 1807400 1100.22 -90.0416 23.2761 90.2199 651.852 29.5348 -5.99565 172.512 -685.241 PRESSAVG: 1807400 896.904 132.352 -46.6873 132.352 351.475 196.328 -45.7849 180.417 -1142.88 GPRESSAVG: 1807400 902.786 134.696 -39.4035 122.693 344.169 204.449 -42.7455 173.121 -1137.51 ENERGY: 1807400 6304.7376 12260.2700 5085.1116 245.0216 -113462.4395 1229.6122 2.1365 0.0000 35258.3589 -53077.1910 308.9118 -88335.5499 -52891.3299 309.3210 -11991.6799 355.6117 454509.4471 35.1653 36.4831 SMD 1807500 -23.0501 -5.73028 -12.8117 0 -0 7.96711 PRESSURE: 1807500 -11219.5 212.747 -320.569 212.747 -11760 69.9418 -320.404 65.1893 -13433.7 GPRESSURE: 1807500 880.381 133.432 -181.418 -51.722 635.069 128.743 -128.712 200.08 -1202.25 PRESSAVG: 1807500 803.598 86.191 -48.9347 86.191 345.814 125.077 -49.0739 117.874 -1195.04 GPRESSAVG: 1807500 794.717 98.8931 -44.5925 87.7941 345.063 134.452 -47.8322 113.042 -1200.35 ENERGY: 1807500 6353.8705 12199.9842 5074.8526 254.0256 -113662.1296 1388.0585 2.2177 0.0000 35314.4288 -53074.6918 309.4031 -88389.1206 -52886.5294 309.7175 -12137.7581 104.4012 455038.3569 -15.2088 -20.1913 SMD 1807600 -22.883 -5.87819 -12.5091 0 0 -13.125 PRESSURE: 1807600 -10765.8 -69.3399 -356.632 -69.3399 -11230.1 153.129 -356.729 143.963 -13652.5 GPRESSURE: 1807600 1132.93 -118.133 -272.478 -92.2345 619.866 263.573 -230.303 352.517 -1412.6 PRESSAVG: 1807600 846.703 96.77 -9.37879 96.77 423.959 1.13157 -7.32854 -6.47258 -1226.48 GPRESSAVG: 1807600 848.598 93.493 -23.6547 101.829 421.335 -0.205883 -3.44601 11.0295 -1223.54 ENERGY: 1807600 6320.4737 12263.7181 5045.9535 233.6035 -113475.7497 1106.1795 1.6598 0.0000 35416.1279 -53088.0337 310.2941 -88504.1616 -52898.8380 309.0706 -11882.8303 113.3987 455330.3118 14.7276 15.4656 SMD 1807700 -22.3534 -5.81733 -12.2899 0 0 -28.4259 PRESSURE: 1807700 -12053.6 -154.892 67.8936 -154.892 -12190.8 -10.9942 70.1322 -31.2626 -13704.4 GPRESSURE: 1807700 324.694 -133.878 -117.407 -186.646 -8.60858 19.0981 -88.7066 33.9526 -1411.5 PRESSAVG: 1807700 770.028 -33.1799 62.9902 -33.1799 423.784 -74.3719 65.9306 -89.4933 -1190.7 GPRESSAVG: 1807700 776.318 -30.1369 56.4012 -36.9256 424.892 -68.6117 64.9462 -108.941 -1184.03 ENERGY: 1807700 6367.9621 12221.1953 5075.8805 248.8855 -113167.5661 795.3306 2.3382 0.0000 35480.0484 -52975.9254 310.8541 -88455.9738 -52786.3270 309.3291 -12649.6157 -365.1397 455254.5301 1.0383 5.7265 SMD 1807800 -22.7255 -5.70487 -11.7655 0 0 -64.9303 PRESSURE: 1807800 -11714.4 -29.11 -83.9333 -29.11 -11998.6 -154.345 -85.9311 -178.562 -13478.1 GPRESSURE: 1807800 745.736 -217.435 182.291 26.0046 92.3356 -69.8159 24.9625 -32.6662 -1381.12 PRESSAVG: 1807800 745.472 91.5633 16.7362 91.5633 441.412 -119.417 18.1429 -138.882 -1119.14 GPRESSAVG: 1807800 747.879 84.8169 37.4401 88.5211 445.009 -129.195 20.0143 -145.304 -1131.96 ENERGY: 1807800 6326.4836 12303.5620 5104.2543 257.0610 -113419.1629 1218.1612 2.2676 0.0000 35181.1828 -53026.1904 308.2356 -88207.3732 -52830.0636 309.3432 -12396.9976 -181.0159 455366.6391 22.5828 20.3092 SMD 1807900 -22.987 -5.35893 -11.6925 0 0 -70.0706 PRESSURE: 1807900 -11263.6 -191.203 184.809 -191.203 -11405.5 14.1488 179.263 -19.9281 -13394.4 GPRESSURE: 1807900 1098.83 -136.554 169.265 -27.2544 615.528 240.972 239.83 42.5533 -1048.85 PRESSAVG: 1807900 619.865 18.2152 63.569 18.2152 485.624 -26.4136 60.8682 -58.8052 -1124.48 GPRESSAVG: 1807900 615.044 18.8319 63.5043 22.3842 477.682 -19.4788 57.4975 -49.8496 -1116.88 ENERGY: 1807900 6371.8014 12109.9985 5053.3045 247.8099 -113518.2192 1304.4298 3.0475 0.0000 35432.4745 -52995.3530 310.4373 -88427.8275 -52806.8907 309.1916 -12021.1776 221.8339 456168.0495 -6.3312 -8.0508 SMD 1808000 -23.5147 -5.2316 -11.7316 0 0 -67.4239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1808000 -11139.5 172.495 -20.0761 172.495 -12219.4 -341.04 -29.8937 -372.902 -13342.6 GPRESSURE: 1808000 933.785 -39.1573 66.28 147.954 -49.1561 -161.097 13.6142 -205.116 -1207.32 PRESSAVG: 1808000 763.524 36.5831 138.923 36.5831 452.047 -25.5774 133.131 -55.9386 -1225.19 GPRESSAVG: 1808000 760.531 32.274 130.149 48.1935 460.54 -18.197 131.544 -55.4583 -1220.43 TIMING: 1808000 CPU: 42081.2, 0.0234209/step Wall: 42081.2, 0.0234209/step, 27.2723 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1808000 6394.0162 12209.3761 5073.4437 237.0496 -113280.6725 1159.1921 4.3233 0.0000 35217.8310 -52985.4405 308.5567 -88203.2715 -52797.5564 309.5525 -12233.8469 -107.5640 455853.2613 -3.2054 0.2138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1808000 WRITING COORDINATES TO DCD FILE AT STEP 1808000 WRITING COORDINATES TO RESTART FILE AT STEP 1808000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1808000 FINISHED WRITING RESTART VELOCITIES SMD 1808100 -23.5491 -5.03494 -12.1844 0 0 -36.0287 PRESSURE: 1808100 -11828.5 327.186 -40.0896 327.186 -11695.2 -429.202 -58.7117 -445.449 -13053.3 GPRESSURE: 1808100 688.247 189.089 107.459 146.259 396.141 -457.243 117.411 -252.074 -1023.51 PRESSAVG: 1808100 675.5 21.4639 19.6661 21.4639 454.089 -121.256 2.89199 -143.289 -1141.64 GPRESSAVG: 1808100 672.919 13.7655 21.4059 12.9288 447.803 -135.518 3.15798 -141.097 -1144.47 ENERGY: 1808100 6344.8037 12156.8419 5008.6907 256.9633 -113049.2385 1037.5409 3.7824 0.0000 35324.2004 -52916.4153 309.4887 -88240.6157 -52729.8583 309.4233 -12192.3515 20.2924 456418.0031 -4.0162 -7.9155 SMD 1808200 -23.8185 -4.89835 -12.7872 0 -0 5.7825 PRESSURE: 1808200 -11549 -21.4269 -182.688 -21.4269 -11879.2 10.3827 -198.266 -7.41249 -13246.6 GPRESSURE: 1808200 679.825 45.9107 -8.03452 31.7096 445.338 83.0398 -65.1309 9.51148 -1090.29 PRESSAVG: 1808200 695.029 85.4232 0.513026 85.4232 447.147 12.3976 -12.7834 -3.50468 -1088.47 GPRESSAVG: 1808200 701.355 87.4689 14.246 96.5762 446.66 19.9119 -14.4445 5.09728 -1093.13 ENERGY: 1808200 6295.2611 12254.4917 4996.7749 255.7771 -113361.3342 1227.7634 3.4387 0.0000 35443.5130 -52884.3143 310.5340 -88327.8273 -52696.4441 309.4502 -12224.9098 11.6250 456662.4497 17.9031 18.2958 LDB: ============= START OF LOAD BALANCING ============== 42130.3 LDB: ============== END OF LOAD BALANCING =============== 42130.3 SMD 1808300 -24.2804 -4.56422 -12.7279 0 -0 1.59168 PRESSURE: 1808300 -11294.7 24.0993 -341.677 24.0993 -11240 -182.894 -348.545 -206.123 -13420.9 GPRESSURE: 1808300 720.006 -6.87725 -265.688 108.874 759.627 167.706 -220.041 -21.0561 -1118.66 PRESSAVG: 1808300 711.5 -57.4439 51.3496 -57.4439 411.104 -125.409 42.1346 -144.079 -1251.13 GPRESSAVG: 1808300 718.84 -47.1524 47.7721 -66.5795 411.073 -127.28 48.7423 -143.161 -1249.72 ENERGY: 1808300 6329.1923 12254.7364 5081.8762 251.8832 -113380.2830 1230.9858 4.5403 0.0000 35421.6188 -52805.4501 310.3422 -88227.0689 -52623.6097 310.1357 -11985.2093 120.3247 455836.2872 -42.8411 -39.9345 LDB: ============= START OF LOAD BALANCING ============== 42132.6 LDB: TIME 42132.6 LOAD: AVG 1.55327 MAX 1.5975 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27041 LDB: TIME 42132.6 LOAD: AVG 1.55327 MAX 1.5975 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27041 LDB: ============== END OF LOAD BALANCING =============== 42132.6 SMD 1808400 -24.3192 -4.25025 -12.5919 0 0 -7.92484 PRESSURE: 1808400 -11075.6 100.367 108.332 100.367 -11645.5 -197.441 104.353 -217.715 -13317.8 GPRESSURE: 1808400 958.608 123.593 192.483 126.213 620.468 -108.777 162.17 176.556 -1032.21 PRESSAVG: 1808400 738.848 -22.4219 27.8652 -22.4219 443.533 -55.8416 21.9091 -80.2241 -1117.19 GPRESSAVG: 1808400 727.686 -27.6982 28.0163 -24.8525 447.611 -53.6601 21.2794 -89.9822 -1116.01 ENERGY: 1808400 6328.1319 12196.2896 5058.8150 249.8268 -113339.7245 1226.0436 4.4803 0.0000 35360.0798 -52916.0575 309.8030 -88276.1373 -52736.5472 309.6681 -12012.9398 182.2896 456550.0114 21.7290 19.7621 SMD 1808500 -24.097 -4.28155 -12.6542 0 0 -3.66612 PRESSURE: 1808500 -11482.1 -340.734 2.94424 -340.734 -11860.5 162.156 -7.18748 154.483 -13762.2 GPRESSURE: 1808500 630.535 -270.875 122.565 -83.0303 407.073 109.683 188.324 316.566 -1518.31 PRESSAVG: 1808500 763.303 28.0416 173.596 28.0416 464.781 4.40425 167.78 -8.25676 -1193.1 GPRESSAVG: 1808500 762.358 34.0085 169.875 32.8985 468.511 2.09736 163.802 -2.41508 -1196.31 ENERGY: 1808500 6431.2752 12320.7422 5078.6855 246.0842 -113417.2214 1144.1198 4.0819 0.0000 35262.1214 -52930.1113 308.9448 -88192.2326 -52744.1754 310.0111 -12368.2820 -160.2325 456786.7543 11.6607 11.5206 SMD 1808600 -23.6223 -4.42256 -12.7367 0 -0 1.9911 PRESSURE: 1808600 -11174.2 -315.647 -309.024 -315.647 -11676.9 -104.124 -324.865 -113.042 -13127.8 GPRESSURE: 1808600 703.306 -240.562 -120.018 -290.754 752.524 -3.4109 -63.432 24.4464 -1042.61 PRESSAVG: 1808600 705.347 -122.327 65.1408 -122.327 464.284 40.3971 51.7167 32.8278 -1188.53 GPRESSAVG: 1808600 709.802 -130.934 54.1885 -120.532 455.918 45.7408 48.9881 19.0315 -1184.67 ENERGY: 1808600 6386.9358 12362.2573 5029.4462 252.1819 -113529.8894 1212.1262 3.6581 0.0000 35388.1992 -52895.0848 310.0494 -88283.2840 -52706.1239 309.5879 -11992.9886 137.7395 457146.3597 -6.2997 -6.3183 SMD 1808700 -23.3746 -4.35531 -12.6841 0 0 -1.73031 PRESSURE: 1808700 -11503 -265.033 69.0877 -265.033 -12067.4 -18.706 54.6436 -32.2846 -13177.4 GPRESSURE: 1808700 641.499 -277.377 217.689 -265.088 25.8232 123.252 53.7475 17.1583 -1226.86 PRESSAVG: 1808700 744.618 -20.3228 26.7944 -20.3228 522.442 51.965 14.0042 39.6693 -1194.99 GPRESSAVG: 1808700 740.433 -16.0416 21.5229 -29.7323 524.58 42.2294 19.5749 39.3359 -1197.33 ENERGY: 1808700 6357.2080 12297.2830 5124.6711 236.0065 -113632.8178 1510.5417 3.8266 0.0000 35285.3704 -52817.9106 309.1485 -88103.2810 -52633.1564 310.3735 -12249.2661 -186.5110 457247.5439 24.0246 22.5603 SMD 1808800 -23.3586 -4.49492 -12.5983 0 0 -7.75735 PRESSURE: 1808800 -11011.1 20.6157 277.345 20.6157 -11480.5 60.6917 275.159 53.3019 -13096.5 GPRESSURE: 1808800 1005.17 -92.8281 244.683 10.4777 487.099 126.422 75.8235 15.1491 -1116.08 PRESSAVG: 1808800 734.879 -88.2924 89.8253 -88.2924 411.051 3.84059 78.9423 -6.36164 -1161.83 GPRESSAVG: 1808800 734.503 -96.8558 97.9485 -90.1244 409.672 7.5689 71.4323 -4.54303 -1161.08 ENERGY: 1808800 6307.7431 12231.1904 5079.4761 253.0902 -113295.9113 1157.0333 3.1766 0.0000 35479.3001 -52784.9016 310.8476 -88264.2017 -52592.9868 310.1236 -11862.6977 125.3972 458158.6650 -5.3007 -5.6358 SMD 1808900 -23.3742 -4.85822 -12.7373 0 -0 1.82481 PRESSURE: 1808900 -10835.6 -413.727 298.809 -413.727 -11505.1 138.127 293.67 120.311 -13413.8 GPRESSURE: 1808900 976.784 -269.814 188.907 -150.135 473.132 66.7197 349.505 -9.15867 -1050.78 PRESSAVG: 1808900 760.443 -97.382 115.574 -97.382 374.313 72.4225 111.869 61.4703 -1081.94 GPRESSAVG: 1808900 756.533 -85.3684 126.335 -96.0267 375.092 71.0151 102.478 67.1731 -1074.37 ENERGY: 1808900 6410.9387 12326.0807 5115.8020 249.3907 -113495.8691 1504.1245 1.3410 0.0000 35070.0107 -52818.1809 307.2616 -87888.1916 -52633.0154 309.3602 -11918.1586 133.0467 457461.8749 17.6049 19.0834 SMD 1809000 -23.3968 -5.15696 -12.4629 0 0 -17.3101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1809000 -11555.9 -171.532 -2.54767 -171.532 -12115.5 134.282 -16.228 110.637 -13969.5 GPRESSURE: 1809000 363.732 -32.5791 19.4636 -40.9021 19.2476 -135.252 188.326 164.084 -1481.27 PRESSAVG: 1809000 687.718 -90.2319 132.136 -90.2319 398.776 -24.4878 122.808 -46.3015 -1070.43 GPRESSAVG: 1809000 694.134 -97.5666 128.623 -85.289 400.096 -25.3168 146.99 -52.7286 -1076.72 TIMING: 1809000 CPU: 42104.7, 0.0234985/step Wall: 42104.7, 0.0234985/step, 27.3561 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1809000 6430.1453 12336.1096 5105.5012 237.7606 -113500.8435 1170.8300 1.9408 0.0000 35385.2745 -52833.2815 310.0238 -88218.5560 -52648.5448 309.5045 -12546.9797 -366.0956 458325.3060 5.3537 5.8361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1809000 WRITING COORDINATES TO DCD FILE AT STEP 1809000 WRITING COORDINATES TO RESTART FILE AT STEP 1809000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1809000 FINISHED WRITING RESTART VELOCITIES SMD 1809100 -23.1903 -5.06397 -12.4617 0 0 -17.4595 PRESSURE: 1809100 -11473.7 -222.252 117.343 -222.252 -11693.7 -142.233 102.388 -162.922 -13685.6 GPRESSURE: 1809100 696.138 -210.035 138.431 -130.764 526.138 -200.782 -84.535 -276.019 -1377.5 PRESSAVG: 1809100 825.055 -149.458 126.155 -149.458 312.827 -2.0932 112.594 -27.1004 -1144.99 GPRESSAVG: 1809100 824.479 -154.845 119.383 -141.462 309.304 -8.44987 107.29 -17.9279 -1144.1 ENERGY: 1809100 6419.7034 12266.1306 5069.7439 243.9873 -113641.9051 1407.9420 3.2091 0.0000 35351.9365 -52879.2524 309.7317 -88231.1888 -52694.2493 310.7559 -12284.3233 -51.7425 457614.6723 -2.3686 -3.4382 SMD 1809200 -23.2787 -4.76881 -12.4028 0 0 -21.6248 PRESSURE: 1809200 -11372.4 -240.471 43.4836 -240.471 -11460.2 -21.1477 38.2552 -33.2954 -13802.6 GPRESSURE: 1809200 802.457 -96.8745 142.12 -64.4917 585.19 93.8991 2.44695 -83.4312 -1583.4 PRESSAVG: 1809200 834.595 -34.0078 152.371 -34.0078 358.398 10.0853 146.952 -2.21436 -1206.25 GPRESSAVG: 1809200 834.766 -28.3252 151.434 -38.8575 358.657 17.7594 141.079 1.21589 -1203.11 ENERGY: 1809200 6371.0192 12307.0720 5044.8693 261.6738 -113397.9585 1299.6165 4.0746 0.0000 35216.5981 -52893.0348 308.5459 -88109.6330 -52708.9489 309.7683 -12211.7491 -65.2516 458515.0460 -4.4201 -3.2300 SMD 1809300 -23.0767 -5.04392 -12.4254 0 0 -20.1231 PRESSURE: 1809300 -11844.5 6.17676 229.017 6.17676 -12071.2 281.768 229.282 269.97 -12823.9 GPRESSURE: 1809300 684.338 -51.8416 256.61 49.7401 277.634 303.637 288.311 251.516 -892.573 PRESSAVG: 1809300 810.135 -21.6349 76.391 -21.6349 277.418 54.4609 77.3201 44.3966 -1070.03 GPRESSAVG: 1809300 812.937 -20.3807 80.8097 -22.5333 280.84 63.8169 78.0499 40.618 -1076.86 ENERGY: 1809300 6393.5589 12252.1576 5069.3171 240.2802 -113461.3574 1361.0185 2.1684 0.0000 35332.5937 -52810.2630 309.5622 -88142.8567 -52630.9670 310.0307 -12246.5524 23.1330 458015.0000 5.8419 5.6379 SMD 1809400 -23.1685 -5.37697 -12.1137 0 0 -41.8503 PRESSURE: 1809400 -11727 -25.1736 11.7176 -25.1736 -12112.3 -95.3152 18.694 -107.279 -13163.6 GPRESSURE: 1809400 425.667 92.2027 -96.4128 57.3283 288.094 -76.9278 17.2531 -93.1013 -1283.61 PRESSAVG: 1809400 663.939 -96.5548 60.5953 -96.5548 483.62 10.8188 65.9378 1.54669 -1211.65 GPRESSAVG: 1809400 656.63 -106.515 54.2091 -87.4537 487.401 13.678 71.7812 -2.68421 -1214.91 ENERGY: 1809400 6567.0429 12258.0159 5101.5067 247.1294 -113379.6074 1320.8360 1.6153 0.0000 35154.5988 -52728.8625 308.0027 -87883.4613 -52552.9938 309.8674 -12334.3296 -189.9491 457456.2302 -21.3643 -23.6246 SMD 1809500 -23.1355 -5.31534 -12.1901 0 0 -36.6078 PRESSURE: 1809500 -10677.6 -101.931 -17.4042 -101.931 -11368.5 -18.979 -27.9051 -34.1539 -12621.3 GPRESSURE: 1809500 1259.08 -64.6785 240.653 -80.9792 547.287 144.695 145.519 141.961 -631.77 PRESSAVG: 1809500 839.235 -112.966 -26.9077 -112.966 465.665 -19.3703 -29.364 -32.6772 -1255.29 GPRESSAVG: 1809500 831.686 -111.081 -17.5868 -128.481 463.485 -36.9359 -31.8954 -32.0915 -1247.63 ENERGY: 1809500 6379.2723 12405.0624 5054.4031 245.8128 -113458.1080 1240.2554 1.9403 0.0000 35379.4533 -52751.9084 309.9728 -88131.3617 -52572.6275 310.6512 -11555.7908 391.5309 456776.5091 16.5356 15.8472 SMD 1809600 -22.6355 -5.11728 -12.3454 0 0 -25.8905 PRESSURE: 1809600 -11478.1 -343.859 -281.178 -343.859 -12366.3 12.2582 -300.377 10.8152 -13341.4 GPRESSURE: 1809600 693.282 -206.172 -20.7793 -140.664 72.2448 100.942 36.3922 52.049 -1355.75 PRESSAVG: 1809600 737.701 -88.7643 112.25 -88.7643 403.441 22.0101 96.8616 13.3381 -1098.44 GPRESSAVG: 1809600 746.787 -76.6678 110.387 -78.7026 397.205 34.6869 102.018 11.0265 -1096.94 ENERGY: 1809600 6413.5712 12235.1669 5029.0893 237.5996 -113348.5340 1227.0649 3.3364 0.0000 35363.8822 -52838.8235 309.8363 -88202.7057 -52652.3580 310.6737 -12395.2683 -196.7397 457243.0687 14.2355 15.6847 SMD 1809700 -22.9616 -4.88618 -11.804 0 0 -63.5743 PRESSURE: 1809700 -11546.5 -192.79 245.106 -192.79 -11742.2 -491.871 232.283 -500.861 -12871.9 GPRESSURE: 1809700 735.999 -97.0999 264.848 -125.116 226.802 -197.149 383.4 -361.95 -782.746 PRESSAVG: 1809700 853.916 -138.469 169.807 -138.469 263.708 -11.2948 152.901 -15.0748 -1117.95 GPRESSAVG: 1809700 858.082 -143.525 166.96 -145.005 266.556 -17.8741 150.234 -12.8015 -1122.81 ENERGY: 1809700 6366.0483 12302.2847 5072.1899 256.8438 -113234.4016 1147.0904 1.6855 0.0000 35272.6553 -52815.6037 309.0371 -88088.2590 -52627.3757 310.3357 -12053.5307 60.0185 456699.0884 -0.1083 0.6090 SMD 1809800 -23.0215 -4.0383 -11.9824 0 0 -51.2449 PRESSURE: 1809800 -10929.4 -388.1 297.798 -388.1 -11760.2 -363.845 278.002 -373.009 -12824.1 GPRESSURE: 1809800 1087 -81.2579 231.238 -99.2181 247.941 -192.016 272.855 -150.846 -713.664 PRESSAVG: 1809800 844.283 -67.2293 214.874 -67.2293 259.049 33.7043 197.372 23.8398 -1097.56 GPRESSAVG: 1809800 846.09 -62.1872 212.135 -67.0215 255.167 34.4379 195.402 26.4583 -1091.57 ENERGY: 1809800 6305.6367 12276.0276 5098.0031 236.9850 -113483.4690 1146.9371 2.3596 0.0000 35509.8742 -52907.6456 311.1154 -88417.5198 -52719.0660 309.9223 -11837.8672 207.0914 456994.1868 1.9248 3.2302 SMD 1809900 -23.5037 -4.13739 -12.5283 0 0 -13.3894 PRESSURE: 1809900 -11435 -441.169 96.0641 -441.169 -11930.6 120.998 90.078 122.011 -13605.8 GPRESSURE: 1809900 615.657 -85.9604 202.135 -120.926 470.216 -36.2866 -21.7338 76.9213 -1149.32 PRESSAVG: 1809900 732.272 -175.673 186.893 -175.673 250.777 107.813 178.308 102.446 -1068.92 GPRESSAVG: 1809900 728.433 -174.852 188.522 -170.899 258.246 103.81 174.097 89.6476 -1069.06 ENERGY: 1809900 6343.4867 12176.7021 5124.5543 254.9933 -113576.1535 1302.8667 2.3089 0.0000 35494.3879 -52876.8536 310.9798 -88371.2414 -52684.8761 310.0504 -12323.8020 -21.1501 455486.1476 -28.6234 -27.4606 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1810000 -23.8096 -4.50729 -12.9828 0 -0 18.118 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1810000 -11280.3 -220.236 264.258 -220.236 -11594.1 -163.675 260.259 -157.559 -12854.6 GPRESSURE: 1810000 911.227 -128.081 259.907 -4.33007 674.617 -63.4979 205.039 10.7659 -740.24 PRESSAVG: 1810000 844.713 -119.479 201.015 -119.479 299.1 5.49716 199.114 12.494 -1096.56 GPRESSAVG: 1810000 843.184 -127.612 202.029 -120.973 304.622 5.6238 197.158 18.8551 -1100.28 TIMING: 1810000 CPU: 42128.2, 0.0234388/step Wall: 42128.2, 0.0234388/step, 27.2802 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810000 6402.9771 12312.5572 5057.0772 234.2195 -113364.4957 1239.9181 2.4274 0.0000 35235.2468 -52880.0724 308.7093 -88115.3193 -52693.8968 309.5573 -11909.6397 281.8680 456007.8540 15.7518 15.8406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1810000 WRITING COORDINATES TO DCD FILE AT STEP 1810000 WRITING COORDINATES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART VELOCITIES SMD 1810100 -23.993 -3.90857 -12.5738 0 0 -10.3659 PRESSURE: 1810100 -11450.5 -359.452 261.425 -359.452 -12159.8 -382.381 247.284 -379.499 -13307.5 GPRESSURE: 1810100 866.554 -250.806 -50.8031 -327.987 232.296 -3.65832 18.9562 -44.0633 -1142.37 PRESSAVG: 1810100 790.304 -19.0564 165.636 -19.0564 373.635 70.18 156.288 73.1594 -1109.06 GPRESSAVG: 1810100 794.245 -22.2723 160.264 -15.7333 359.783 72.808 157.163 80.406 -1107.49 ENERGY: 1810100 6395.8317 12180.3541 5031.5667 231.9683 -113151.0531 1268.6977 2.7367 0.0000 35223.4872 -52816.4108 308.6063 -88039.8980 -52636.0776 309.4979 -12305.9440 -14.5071 456624.8943 18.2924 15.5141 SMD 1810200 -24.2807 -3.38205 -12.2189 0 0 -35.0938 PRESSURE: 1810200 -11635.3 -378.619 676.529 -378.619 -12761.9 231.7 658.902 229.521 -13497.8 GPRESSURE: 1810200 565.089 -283.524 334.501 -285.859 -216.783 197.152 485.151 237.07 -1237.32 PRESSAVG: 1810200 796.09 -242.747 146.231 -242.747 328.968 -26.645 132.603 -22.8203 -1107.8 GPRESSAVG: 1810200 795.119 -241.213 146.339 -245.339 335.66 -30.0429 137.14 -26.8739 -1108.24 ENERGY: 1810200 6398.8368 12240.5879 5102.4814 245.0565 -112913.7397 908.9014 1.6809 0.0000 35250.1836 -52766.0112 308.8402 -88016.1948 -52578.7010 309.6935 -12631.6850 -296.3378 457357.0268 5.7541 7.5128 SMD 1810300 -24.4095 -3.19237 -12.0529 0 0 -46.6955 PRESSURE: 1810300 -10951.9 -176.267 -50.1389 -176.267 -11200.7 21.9777 -68.8487 3.46203 -13135.4 GPRESSURE: 1810300 1039.49 -11.4761 -71.0604 -152.771 891.362 118.292 56.5382 22.4375 -1090.63 PRESSAVG: 1810300 818.829 -71.4601 126.146 -71.4601 233.816 59.0167 107.494 50.3599 -1062.61 GPRESSAVG: 1810300 814.472 -67.4965 136.312 -73.2563 238.503 56.0548 106.921 51.918 -1072.62 ENERGY: 1810300 6436.7965 12277.7490 5065.6322 251.4227 -113257.6832 1274.3367 4.1037 0.0000 35215.1100 -52732.5324 308.5329 -87947.6425 -52553.2432 309.0126 -11762.6805 280.0749 456262.9348 -3.3227 -6.5493 SMD 1810400 -24.0751 -3.54537 -12.162 0 0 -39.1855 PRESSURE: 1810400 -11835.4 -102.583 215.086 -102.583 -12322 -55.8388 197.641 -74.4356 -13074.7 GPRESSURE: 1810400 413.581 131.414 35.1445 -66.9902 -224.106 -302.619 119.12 -36.4133 -1103.93 PRESSAVG: 1810400 788.07 -99.2637 127.311 -99.2637 353.526 153.493 108.292 136.111 -1054.76 GPRESSAVG: 1810400 795.248 -105.297 125.494 -94.0203 342.912 162.515 108.357 138.872 -1055.27 ENERGY: 1810400 6420.8978 12215.0076 5092.7195 233.6358 -113079.9659 1151.4510 3.1717 0.0000 35278.4184 -52684.6641 309.0876 -87963.0826 -52501.0760 310.4764 -12410.7170 -304.8187 457490.4094 28.9450 27.6310 SMD 1810500 -23.8825 -3.81186 -12.2663 0 0 -32.0104 PRESSURE: 1810500 -11861.4 -209.934 122.961 -209.934 -12001 -338.327 107.396 -345.665 -13197.8 GPRESSURE: 1810500 341.458 -120.944 4.45134 -32.8727 -57.8722 -148.243 -48.1318 -456.744 -1377.75 PRESSAVG: 1810500 748.915 -35.0208 149.843 -35.0208 226.77 -57.0325 135.108 -72.7348 -1005.91 GPRESSAVG: 1810500 750.802 -26.3442 158.762 -44.1933 232.191 -60.7193 132.617 -67.1555 -998.542 ENERGY: 1810500 6346.9072 12201.3506 5031.6947 258.1054 -112799.2539 899.5942 2.1698 0.0000 35316.9527 -52742.4793 309.4252 -88059.4320 -52553.3052 310.0035 -12353.4044 -364.7211 458235.2977 -10.0753 -5.1833 SMD 1810600 -23.4294 -4.16373 -12.4878 0 0 -16.6876 PRESSURE: 1810600 -11971.5 -335.122 221.638 -335.122 -11614.9 240.211 200.282 229.937 -12893.1 GPRESSURE: 1810600 468.615 -80.5047 239.728 -64.8859 302.617 214.74 257.163 428.521 -980.233 PRESSAVG: 1810600 731.741 18.7973 69.7845 18.7973 319.915 56.8251 50.8402 46.4115 -980.479 GPRESSAVG: 1810600 729.476 16.817 60.1061 17.7157 319.025 66.4941 49.1507 35.1105 -975.261 ENERGY: 1810600 6472.1738 12157.8644 5055.9213 262.8111 -113267.7140 1161.2558 1.6741 0.0000 35288.3751 -52867.6385 309.1748 -88156.0135 -52686.7549 309.0947 -12159.8323 -69.6669 456840.2228 23.7258 24.4137 SMD 1810700 -23.0034 -4.72182 -12.6307 0 0 -6.83058 PRESSURE: 1810700 -11745.9 -359.837 -67.0886 -359.837 -11462 -317.494 -91.5145 -333.124 -13732 GPRESSURE: 1810700 784.819 -361.946 146.989 -203.898 521.147 -125.358 274.495 -1.96835 -1564.49 PRESSAVG: 1810700 740.386 -109.589 50.4853 -109.589 368.21 6.85733 23.9429 -1.46234 -1097.04 GPRESSAVG: 1810700 735.971 -112.764 53.0872 -110.637 369.663 -5.49551 33.2596 2.96847 -1094.7 ENERGY: 1810700 6465.3036 12230.4209 5043.7510 266.9959 -113291.7973 1233.7539 2.7427 0.0000 35083.1327 -52965.6968 307.3766 -88048.8294 -52785.4516 309.3436 -12313.3094 -86.1743 456620.6384 3.8525 3.6432 SMD 1810800 -22.8233 -4.86018 -12.5652 0 0 -11.4495 PRESSURE: 1810800 -11763.8 -223.487 -102.742 -223.487 -11459.7 -497.872 -129.273 -510.841 -12671.5 GPRESSURE: 1810800 723.432 -96.1568 26.5019 -152.209 719.806 -364.153 96.7493 -432.093 -736.043 PRESSAVG: 1810800 645.892 -46.3717 135.388 -46.3717 368.921 -20.353 110.568 -36.9588 -1005.05 GPRESSAVG: 1810800 659.623 -49.6216 134.536 -42.1243 363.199 -25.2649 105.915 -38.9032 -1011.77 ENERGY: 1810800 6291.6179 12197.2147 5094.4638 248.9869 -113228.7425 1085.9766 2.5687 0.0000 35220.7029 -53087.2111 308.5819 -88307.9140 -52900.0987 308.6891 -11965.0461 235.7317 456275.1257 3.2542 3.6841 SMD 1810900 -22.6442 -4.91895 -12.6085 0 0 -8.51412 PRESSURE: 1810900 -11388.2 -89.4924 11.4499 -89.4924 -11692 169.418 -17.472 152.122 -12909.5 GPRESSURE: 1810900 924.581 -33.5858 122.519 21.96 503.845 117.44 -61.3284 193.332 -827.792 PRESSAVG: 1810900 652.313 -82.2559 36.8446 -82.2559 418.166 -30.0095 9.83624 -45.1252 -1089.82 GPRESSAVG: 1810900 644.857 -85.5516 43.9103 -79.3378 423.23 -23.2806 5.91944 -57.2756 -1085.14 ENERGY: 1810900 6253.6703 12265.3103 5046.2617 243.0989 -113525.7034 1169.4222 2.7965 0.0000 35416.3611 -53128.7824 310.2961 -88545.1435 -52942.4249 309.4256 -11996.5586 200.2114 456739.5525 -6.4473 -5.6852 SMD 1811000 -22.6768 -4.73336 -12.315 0 0 -28.9715 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1811000 -11603.2 301.646 110.878 301.646 -12040.4 -166.213 82.1122 -172.033 -13495.5 GPRESSURE: 1811000 626.798 151.685 27.2427 287.337 257.33 -290.431 101.431 -180.339 -1257.3 PRESSAVG: 1811000 690.191 -26.3747 164.768 -26.3747 504.815 54.254 134.088 40.1827 -1099.2 GPRESSAVG: 1811000 692.141 -17.4425 149.972 -40.1226 505.398 54.0914 140.234 51.3708 -1100.06 TIMING: 1811000 CPU: 42151.6, 0.0234367/step Wall: 42151.6, 0.0234367/step, 27.2712 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1811000 6399.7110 12265.8301 5031.0103 259.9851 -113558.8917 1306.8553 3.1953 0.0000 35194.3742 -53097.9305 308.3512 -88292.3047 -52910.6851 309.3251 -12379.6755 -124.3906 457265.6074 31.9366 32.4915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1811000 WRITING COORDINATES TO DCD FILE AT STEP 1811000 WRITING COORDINATES TO RESTART FILE AT STEP 1811000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1811000 FINISHED WRITING RESTART VELOCITIES SMD 1811100 -23.0071 -4.51985 -12.2563 0 0 -33.1216 PRESSURE: 1811100 -11377.7 14.266 163.01 14.266 -11707.6 -46.4735 146.403 -54.3843 -12927.5 GPRESSURE: 1811100 846.706 144.691 202.752 171.99 651.852 -84.3164 238.809 -41.6964 -742.281 PRESSAVG: 1811100 759.659 -64.8833 -30.685 -64.8833 391.709 -44.6939 -50.5064 -46.938 -1208.11 GPRESSAVG: 1811100 758.111 -68.0261 -24.8254 -44.2366 380.792 -43.5888 -49.9375 -36.9791 -1202.04 ENERGY: 1811100 6394.2717 12335.7303 5064.6975 243.5574 -113746.3865 1491.4592 2.9496 0.0000 35064.0839 -53149.6369 307.2097 -88213.7208 -52967.4891 309.1548 -12004.2690 252.0926 456343.2632 -18.9146 -21.0440 SMD 1811200 -23.4591 -4.77669 -12.4734 0 0 -18.1057 PRESSURE: 1811200 -11352.9 315.114 -48.7034 315.114 -12066.2 -24.9926 -60.7166 -36.6523 -13199.9 GPRESSURE: 1811200 813.695 275.657 -15.3718 245.056 265.566 -139.99 -28.4838 -11.1127 -1211.44 PRESSAVG: 1811200 743.39 -93.2296 87.1498 -93.2296 408.323 43.1661 72.1662 30.2971 -1120.21 GPRESSAVG: 1811200 739.844 -93.6089 83.658 -104.294 419.301 41.2108 83.9789 25.4462 -1132.61 ENERGY: 1811200 6259.6899 12209.4199 5059.5957 272.1831 -113210.1204 1168.9866 2.4956 0.0000 35067.4893 -53170.2603 307.2395 -88237.7496 -52985.2409 308.3555 -12206.3097 -44.0610 457386.2065 10.5021 8.8448 SMD 1811300 -23.4273 -4.93765 -12.4684 0 0 -18.5241 PRESSURE: 1811300 -11221.2 -530.975 126.127 -530.975 -11515.9 -123.003 112.43 -129.766 -13282.2 GPRESSURE: 1811300 902.824 -180.431 145.841 -203.314 721.151 82.3271 243.072 -49.3424 -1004.67 PRESSAVG: 1811300 786.826 -140.871 129.305 -140.871 340.037 -104.556 119.453 -113.268 -1222.59 GPRESSAVG: 1811300 790.797 -141.451 127.333 -142.189 334.515 -104.353 104.232 -112.658 -1211.08 ENERGY: 1811300 6323.8861 12242.5903 5086.8100 235.6607 -113338.6333 1276.2226 3.1433 0.0000 35114.9397 -53055.3806 307.6553 -88170.3203 -52871.4502 307.9080 -12006.4405 206.4343 455752.4416 -31.9102 -28.5895 SMD 1811400 -22.9674 -4.88924 -12.3056 0 0 -29.9047 PRESSURE: 1811400 -11180.6 -176.759 -444.408 -176.759 -11869.7 -153.83 -454.081 -162.845 -13124.3 GPRESSURE: 1811400 668.143 -83.2665 -170.396 84.7338 364.787 -61.2279 -65.8623 -113.822 -1001.9 PRESSAVG: 1811400 815.993 -165.639 15.758 -165.639 358.23 -4.60511 1.42279 -13.4551 -1155.28 GPRESSAVG: 1811400 810.643 -167.376 29.0455 -153.941 353.795 -1.5217 7.68289 -21.551 -1157.45 ENERGY: 1811400 6338.3830 12234.0843 5095.0428 242.8499 -113211.8607 1091.2108 2.1868 0.0000 35187.0124 -53021.0908 308.2867 -88208.1032 -52831.9320 308.3929 -12058.2220 10.3430 455136.4328 6.3142 2.3292 SMD 1811500 -23.0227 -4.58495 -12.2136 0 0 -36.3669 PRESSURE: 1811500 -10782.3 -212.751 -237.132 -212.751 -11124.6 -398.989 -236.493 -411.288 -13031.5 GPRESSURE: 1811500 1072.65 -166.639 -122.848 -127.322 702.012 -159.299 -20.6677 -170.297 -815.64 PRESSAVG: 1811500 781.096 -72.7281 -38.0769 -72.7281 473.975 7.22886 -40.1249 -4.82888 -1182.26 GPRESSAVG: 1811500 779.137 -61.1824 -41.7731 -82.5479 476.588 7.18131 -39.2177 -3.33753 -1186.2 ENERGY: 1811500 6318.0718 12272.0714 5113.2667 228.4000 -113166.4138 1119.4656 0.8809 0.0000 35165.7451 -52948.5123 308.1004 -88114.2574 -52758.0457 308.5382 -11646.1108 319.6755 455311.0751 24.2695 23.1736 SMD 1811600 -23.1968 -4.5141 -12.3929 0 0 -23.9745 PRESSURE: 1811600 -10895.4 -416.437 -271.049 -416.437 -11622.5 -349.047 -267.066 -363.705 -12952.1 GPRESSURE: 1811600 1224.76 -198.497 -108.251 -149.882 477.461 -264.837 -102.155 -336.867 -734.388 PRESSAVG: 1811600 691.678 -154.503 107.862 -154.503 404.215 24.2132 110.787 8.42123 -1131.58 GPRESSAVG: 1811600 704.276 -163.896 104.825 -145.664 410.223 25.5988 99.3633 17.9279 -1133.01 ENERGY: 1811600 6396.8424 12245.7910 5127.2019 244.8482 -113528.9542 1398.3742 1.8090 0.0000 35144.1236 -52969.9638 307.9110 -88114.0875 -52794.0697 308.6459 -11823.3584 322.6116 455171.6048 -11.8944 -6.1716 SMD 1811700 -23.3206 -4.35853 -12.7004 0 0 -2.68047 PRESSURE: 1811700 -11296.6 -155.357 5.16204 -155.357 -11496.6 -136.341 11.1941 -145.738 -13640.7 GPRESSURE: 1811700 897.298 26.7946 73.6136 -282.771 539.736 -299.127 155.374 -150.621 -1546.3 PRESSAVG: 1811700 925.01 -106.668 16.9722 -106.668 398.821 -53.7813 22.7935 -69.017 -1332.67 GPRESSAVG: 1811700 920.15 -110.41 30.4734 -111.136 393.046 -49.2221 27.0935 -80.8529 -1326.77 ENERGY: 1811700 6392.7566 12259.5919 5150.9710 255.3148 -113226.7004 1080.4235 2.0675 0.0000 35102.0725 -52983.5026 307.5425 -88085.5752 -52797.6855 308.9045 -12144.6343 -36.4233 455631.9868 -2.9448 -4.5235 SMD 1811800 -23.358 -4.19324 -13.0293 0 -0 20.0976 PRESSURE: 1811800 -11628 176.81 -14.2643 176.81 -11635.6 -133.129 -22.1632 -145.15 -14003.3 GPRESSURE: 1811800 774.836 127.847 125.822 99.5506 377.591 -265.419 -16.3342 -26.2874 -1777.36 PRESSAVG: 1811800 820.181 -117.641 112.009 -117.641 384.956 24.0252 109.989 11.2115 -1237.99 GPRESSAVG: 1811800 818.26 -108.64 104.067 -123.887 384.721 17.844 119.424 15.5418 -1238.75 ENERGY: 1811800 6439.4223 12327.5300 5073.0291 225.2912 -113244.7702 1114.7688 1.3183 0.0000 35095.4522 -52967.9583 307.4845 -88063.4106 -52783.1339 308.6635 -12422.2999 -208.3113 455186.2379 -10.9499 -11.9227 SMD 1811900 -23.2684 -4.24823 -13.2667 0 -0 36.522 PRESSURE: 1811900 -11834.9 73.9869 181.526 73.9869 -12026.7 -373.06 168.83 -372.341 -13323.4 GPRESSURE: 1811900 631.608 -49.8681 62.2917 223.623 -78.7893 -234.894 48.8694 -107.258 -1302.41 PRESSAVG: 1811900 868.286 -72.9326 64.4469 -72.9326 312.468 -36.6613 54.5402 -42.5389 -1166.9 GPRESSAVG: 1811900 871.936 -64.7064 56.7491 -79.2656 319.192 -33.3735 41.8761 -42.6949 -1174.23 ENERGY: 1811900 6330.4403 12357.8103 5121.7335 235.4029 -113268.2608 1020.3357 1.2429 0.0000 35258.3395 -52942.9556 308.9116 -88201.2952 -52751.7243 309.4501 -12395.0167 -249.8622 455791.3076 4.6191 5.6334 SMD 1812000 -23.2121 -4.2353 -13.1111 0 -0 25.6443 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1812000 -11688.4 480.635 3.54863 480.635 -11771.5 -261.583 -21.6314 -258.604 -13283.4 GPRESSURE: 1812000 836.802 282.27 46.3702 212.621 190.609 -31.2396 -149.553 69.0707 -1230.6 PRESSAVG: 1812000 910.672 -102.248 -7.54567 -102.248 310.8 -94.4462 -29.3419 -90.0283 -1283.17 GPRESSAVG: 1812000 902.504 -116.064 -2.94584 -95.2126 301.125 -94.9961 -31.4266 -84.9738 -1279.6 TIMING: 1812000 CPU: 42174.9, 0.0232895/step Wall: 42174.9, 0.0232895/step, 27.0934 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1812000 6364.6326 12254.8851 5145.8742 237.5060 -113377.6562 1155.6541 1.3455 0.0000 35237.3258 -52980.4329 308.7275 -88217.7587 -52793.8689 308.7953 -12247.7952 -67.7294 455497.0238 -20.5652 -25.3247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1812000 WRITING COORDINATES TO DCD FILE AT STEP 1812000 WRITING COORDINATES TO RESTART FILE AT STEP 1812000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1812000 FINISHED WRITING RESTART VELOCITIES SMD 1812100 -23.3111 -4.37647 -13.0586 0 -0 21.9241 PRESSURE: 1812100 -11259.5 11.35 107.629 11.35 -11356.1 -24.365 81.1793 -28.3638 -12550.7 GPRESSURE: 1812100 1207.27 -182.086 176.599 -236.009 866.252 60.9827 197.74 -20.3812 -705.5 PRESSAVG: 1812100 831.926 -9.95771 97.0274 -9.95771 321.313 -73.5845 73.9599 -78.5327 -1261.74 GPRESSAVG: 1812100 835.867 -5.87004 94.8708 -13.6415 321.158 -82.9907 81.3587 -79.658 -1260.29 ENERGY: 1812100 6334.2697 12299.2789 5079.0122 229.8261 -113847.3159 1557.0865 2.2749 0.0000 35429.1429 -52916.4246 310.4081 -88345.5676 -52730.8038 310.1716 -11722.0880 456.0075 454640.4112 -36.1674 -34.4202 SMD 1812200 -23.4572 -4.2981 -12.9266 0 -0 12.688 PRESSURE: 1812200 -11163.8 93.1249 378.606 93.1249 -11613.9 -68.33 368.242 -75.3802 -13026.8 GPRESSURE: 1812200 925.566 136.646 425.397 45.3267 287.467 -57.3815 156.038 174.354 -1000.17 PRESSAVG: 1812200 834.567 -14.9637 111.118 -14.9637 400.03 -33.4921 91.4117 -35.4421 -1164.69 GPRESSAVG: 1812200 839.999 -19.1359 107.913 -16.8115 406.17 -27.0331 93.2136 -37.2406 -1163.32 ENERGY: 1812200 6467.0140 12160.3999 5106.0529 222.0451 -113335.4266 1163.4974 1.7993 0.0000 35185.7921 -53028.8259 308.2760 -88214.6180 -52847.0110 309.5796 -11934.8499 70.9532 455073.7342 23.3013 27.6179 LDB: ============= START OF LOAD BALANCING ============== 42224 LDB: ============== END OF LOAD BALANCING =============== 42224 SMD 1812300 -23.3534 -4.23176 -12.8143 0 -0 4.81404 PRESSURE: 1812300 -11320.1 170.629 22.3529 170.629 -12069.9 -35.4215 8.2718 -40.4257 -13063.9 GPRESSURE: 1812300 832.918 22.0137 -19.4349 190.411 134.57 98.1193 46.4913 54.989 -881.343 PRESSAVG: 1812300 830.294 -21.3624 100.657 -21.3624 337.354 -12.2823 89.5117 -17.9906 -1206.35 GPRESSAVG: 1812300 828.145 -21.093 108.21 -11.5441 338.641 -13.6656 85.2598 -21.9748 -1206.29 ENERGY: 1812300 6435.7815 12153.2112 5134.0407 255.0128 -113125.9748 945.6606 1.7203 0.0000 35226.9206 -52973.6271 308.6364 -88200.5477 -52790.1826 308.6119 -12151.2969 28.7148 455260.1996 -12.9014 -13.1670 LDB: ============= START OF LOAD BALANCING ============== 42226.3 LDB: TIME 42226.3 LOAD: AVG 1.54745 MAX 1.59272 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26393 LDB: TIME 42226.3 LOAD: AVG 1.54745 MAX 1.59272 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26393 LDB: ============== END OF LOAD BALANCING =============== 42226.3 SMD 1812400 -23.161 -4.38249 -12.5911 0 0 -10.7613 PRESSURE: 1812400 -11750.8 -17.6032 627.685 -17.6032 -12141 -123.175 621.574 -138.195 -12900.6 GPRESSURE: 1812400 452.235 86.6886 417.487 -225.83 -2.0064 -95.8017 331.164 -205.808 -958.346 PRESSAVG: 1812400 784.228 2.13859 251.006 2.13859 356.821 -12.8759 240.839 -23.4002 -1164.84 GPRESSAVG: 1812400 783.292 -9.24601 246.414 -2.09238 355.855 -12.0096 244.145 -12.8574 -1167.57 ENERGY: 1812400 6435.8013 12204.8980 5132.0485 236.8943 -113399.9949 1194.9388 1.4150 0.0000 35193.7484 -53000.2507 308.3457 -88193.9991 -52813.6109 308.5766 -12264.1204 -169.3726 455161.3806 -7.9289 -9.4741 SMD 1812500 -23.777 -4.1279 -12.4303 0 0 -22.0019 PRESSURE: 1812500 -11427.4 363.855 484.728 363.855 -11902.1 -209.002 491.55 -231.315 -13145.3 GPRESSURE: 1812500 728.031 219.547 203.714 109.899 411.008 -136.579 105.66 -209.524 -1089.14 PRESSAVG: 1812500 727.523 47.6985 183.292 47.6985 387.39 -50.5111 184.643 -66.696 -1091.75 GPRESSAVG: 1812500 730.798 56.1037 181.043 43.5824 388.264 -41.4912 189.31 -77.5975 -1083.83 ENERGY: 1812500 6300.4668 12254.0202 5116.6437 251.1599 -113230.8082 1099.7895 1.4250 0.0000 35183.9308 -53023.3723 308.2597 -88207.3030 -52834.1885 309.3753 -12158.2550 16.6343 454615.6432 7.7217 11.7442 SMD 1812600 -23.9795 -3.99005 -12.455 0 0 -20.3593 PRESSURE: 1812600 -11807.7 -129.64 313.847 -129.64 -12772.7 74.0658 317.264 65.5047 -13792.4 GPRESSURE: 1812600 442.492 -187.885 122.702 -182.442 -149.111 34.1776 -3.77178 28.8348 -1534.01 PRESSAVG: 1812600 885.833 47.1978 88.9314 47.1978 283.56 54.7051 92.0357 36.7592 -1114.49 GPRESSAVG: 1812600 885.009 52.3372 94.6179 52.1021 284.244 54.8909 84.9666 35.2011 -1115.72 ENERGY: 1812600 6453.6432 12272.0003 5097.2777 232.0390 -113178.1567 914.1793 0.7683 0.0000 35209.5952 -52998.6537 308.4846 -88208.2489 -52808.8135 309.1865 -12790.9048 -413.5419 454798.4539 18.3003 17.8448 SMD 1812700 -24.0555 -4.48947 -12.4377 0 0 -21.6279 PRESSURE: 1812700 -11485 139.997 193.295 139.997 -12201.8 59.4825 199.873 50.0996 -13141.1 GPRESSURE: 1812700 873.953 -142.986 270.503 84.664 496.423 154.09 175.686 150.572 -978.905 PRESSAVG: 1812700 767.261 69.0071 171.491 69.0071 331.513 39.2583 177.101 30.7089 -1132.23 GPRESSAVG: 1812700 771.33 63.3549 161.198 70.8085 328.312 26.1274 183.519 33.2485 -1141.35 ENERGY: 1812700 6366.1694 12210.9798 5098.6864 251.5230 -113408.8912 1149.5660 0.8796 0.0000 35236.5956 -53094.4914 308.7211 -88331.0870 -52905.2866 309.1251 -12275.9833 130.4902 454721.2168 -11.1517 -13.9028 SMD 1812800 -23.5819 -4.20336 -12.9139 0 -0 11.3911 PRESSURE: 1812800 -11577.1 283.665 27.8413 283.665 -12984 282.686 38.155 278.719 -13428.8 GPRESSURE: 1812800 574.818 156.373 -81.6528 248.47 -293.865 298.474 202.306 314.286 -1143.67 PRESSAVG: 1812800 835.121 59.3924 155.943 59.3924 343.744 35.0939 160.964 28.7754 -1133.39 GPRESSAVG: 1812800 825.849 63.2442 165.162 58.7873 347.242 36.3341 162.749 22.6796 -1135.82 ENERGY: 1812800 6324.5461 12260.9987 5147.1576 248.4294 -113417.6017 1170.1851 1.3479 0.0000 35162.5162 -53102.4207 308.0721 -88264.9369 -52915.8772 308.6191 -12663.2911 -287.5710 454135.5916 15.1598 12.4235 SMD 1812900 -23.1619 -3.57587 -13.0487 0 -0 20.6831 PRESSURE: 1812900 -10984.7 504.672 123.47 504.672 -12157.9 -134.441 140.045 -136.413 -13090.4 GPRESSURE: 1812900 979.9 276.552 179.958 183.121 235.273 -152.468 157.803 -150.294 -1074.82 PRESSAVG: 1812900 895.996 86.7096 151.061 86.7096 269.811 4.37423 166.932 3.67708 -1024.55 GPRESSAVG: 1812900 896.501 79.7055 157.859 94.2558 263.713 8.01188 161.1 4.43464 -1024.48 ENERGY: 1812900 6329.5201 12148.7693 5066.2523 265.3863 -113190.5973 1099.0911 1.6705 0.0000 35198.3605 -53081.5474 308.3861 -88279.9078 -52889.7552 308.4879 -12077.6481 46.7859 454318.1803 47.0842 45.2456 SMD 1813000 -23.6403 -3.30075 -13.3005 0 -0 38.1105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1813000 -11130.8 286.043 -45.041 286.043 -11887.9 -103.293 -22.4023 -107.382 -13069 GPRESSURE: 1813000 1068.28 202.079 172.927 168.503 422.908 14.8917 285.623 47.7039 -1032.57 PRESSAVG: 1813000 773.206 72.2532 190.502 72.2532 236.203 46.1581 213.139 43.5994 -1087.26 GPRESSAVG: 1813000 780.432 85.7014 188.431 69.3108 239.213 43.9274 212.09 47.6512 -1085.69 TIMING: 1813000 CPU: 42198.2, 0.0233143/step Wall: 42198.2, 0.0233143/step, 27.1158 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1813000 6461.7149 12271.9876 5066.4787 242.9616 -113750.1533 1386.8823 1.4203 0.0000 35169.3752 -53149.3327 308.1322 -88318.7079 -52965.2224 308.7243 -12029.2610 152.8742 453901.0860 -25.9511 -22.0167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1813000 WRITING COORDINATES TO DCD FILE AT STEP 1813000 WRITING COORDINATES TO RESTART FILE AT STEP 1813000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1813000 FINISHED WRITING RESTART VELOCITIES SMD 1813100 -23.9538 -3.42804 -13.4255 0 -0 46.7245 PRESSURE: 1813100 -11141.5 189.645 450.021 189.645 -11451.1 105.642 454.061 103.731 -13435.8 GPRESSURE: 1813100 1115.49 54.0455 417.101 57.6295 726.532 238.122 228.487 149.453 -1027.31 PRESSAVG: 1813100 808.469 26.1573 162.181 26.1573 351.871 48.2553 174.545 46.1522 -1167.95 GPRESSAVG: 1813100 812.446 17.821 149.672 20.2382 353.457 46.9765 174.59 44.1247 -1166.81 ENERGY: 1813100 6338.2551 12193.4195 5072.3257 254.0657 -113562.0941 1423.6833 0.3455 0.0000 35117.0124 -53162.9869 307.6734 -88279.9992 -52977.9937 309.0006 -12009.4632 271.5710 454436.0143 -2.5380 -0.3027 SMD 1813200 -24.2158 -3.74725 -13.3553 0 -0 41.7784 PRESSURE: 1813200 -11610.1 -434.326 241.096 -434.326 -11999.6 -197.764 231.46 -190.224 -13392.7 GPRESSURE: 1813200 528.978 -215.239 138.487 -173.638 235.572 -107.532 98.6731 1.76178 -1335.94 PRESSAVG: 1813200 772.343 16.2901 98.8533 16.2901 437.976 -10.8767 100.712 -5.97068 -1255.58 GPRESSAVG: 1813200 767.79 20.1817 105.142 17.5812 433.86 -2.22139 94.8762 -6.17357 -1252.47 ENERGY: 1813200 6378.7589 12229.9707 5127.1774 257.6795 -113407.4514 1042.8730 0.6918 0.0000 35202.4927 -53167.8074 308.4223 -88370.3001 -52979.8217 308.3848 -12334.1575 -190.4648 454927.7487 -15.0851 -16.9397 SMD 1813300 -24.1045 -4.29831 -13.3475 0 -0 41.1634 PRESSURE: 1813300 -11759.6 264.342 287.27 264.342 -12502 -125.991 276.546 -119.098 -13570.7 GPRESSURE: 1813300 109.356 229.061 202.364 134.901 -219.215 -132.563 266.031 -65.4584 -1470.94 PRESSAVG: 1813300 844.687 -64.3738 71.4514 -64.3738 219.925 27.5066 61.8121 35.644 -1052.92 GPRESSAVG: 1813300 838.215 -59.8358 65.285 -63.5713 221.846 29.3191 68.9212 39.1933 -1050.63 ENERGY: 1813300 6398.9877 12353.9753 5096.2376 249.5765 -113153.4719 822.3123 1.2234 0.0000 35112.7594 -53118.3996 307.6362 -88231.1590 -52928.4805 308.3947 -12610.7719 -526.9340 455353.7088 3.8985 3.1443 SMD 1813400 -23.8553 -4.12434 -13.3282 0 -0 39.7567 PRESSURE: 1813400 -10706.1 614.069 267.125 614.069 -11479.8 409.822 255.53 406.712 -13053.3 GPRESSURE: 1813400 1404.98 545.354 194.16 283.09 993.834 237.456 270.72 111.461 -876.538 PRESSAVG: 1813400 674.349 17.9379 127.191 17.9379 380.714 32.3809 117.677 31.576 -1064.85 GPRESSAVG: 1813400 681.153 7.74771 129.291 8.93514 390.983 35.1199 116.309 22.6191 -1070.91 ENERGY: 1813400 6304.0554 12383.3131 5158.3969 245.7056 -113506.2010 1240.6804 0.9590 0.0000 35071.2295 -53101.8612 307.2723 -88173.0907 -52922.9849 309.2754 -11746.4221 507.4249 453399.7090 -3.2616 0.4072 SMD 1813500 -23.9202 -3.43089 -13.578 0 -0 57.0393 PRESSURE: 1813500 -11852.9 119.922 594.644 119.922 -12200.5 153.275 586.575 150.419 -13169.6 GPRESSURE: 1813500 638.68 54.6259 455.418 167.51 292.783 -105.758 492.132 166.952 -907.501 PRESSAVG: 1813500 744.409 -49.1414 90.0225 -49.1414 452.599 2.57448 80.839 1.50313 -1184.67 GPRESSAVG: 1813500 744.677 -51.3178 93.3976 -43.6501 443.867 0.409554 78.7443 5.30886 -1182.97 ENERGY: 1813500 6373.6531 12304.8129 5118.6890 243.0011 -113556.8425 1151.1076 1.0049 0.0000 35218.7986 -53145.7753 308.5652 -88364.5740 -52956.8671 309.4050 -12407.6642 7.9874 455030.5221 4.1141 1.8594 SMD 1813600 -23.6768 -3.63387 -13.8974 0 -0 79.1667 PRESSURE: 1813600 -12005 -90.2487 243.344 -90.2487 -11865.4 -38.1207 242.048 -50.6271 -13202.2 GPRESSURE: 1813600 675.421 -100.74 178.136 -7.1108 728.169 107.271 395.17 59.6689 -765.063 PRESSAVG: 1813600 696.074 -85.4195 164.367 -85.4195 284.686 -144.892 160.986 -152.9 -1058.46 GPRESSAVG: 1813600 692.611 -80.4352 165.382 -77.7701 281.936 -147.759 163.81 -151.011 -1053.49 ENERGY: 1813600 6317.1859 12328.9523 5127.1485 262.3932 -113916.8820 1400.6990 0.7788 0.0000 35220.1344 -53259.5899 308.5769 -88479.7243 -53075.8243 308.3451 -12357.5278 212.8420 454863.0184 -25.9009 -26.3149 SMD 1813700 -23.8032 -3.8619 -13.9607 0 -0 83.4941 PRESSURE: 1813700 -11804 23.4767 193.358 23.4767 -11800.4 -445.622 195.556 -461.741 -13302.6 GPRESSURE: 1813700 755.831 0.446288 201.014 111.427 347.14 -151.841 342.201 -323.676 -1116.96 PRESSAVG: 1813700 662.695 -3.36795 68.6034 -3.36795 416.95 -38.1747 67.4252 -56.5608 -1022.07 GPRESSAVG: 1813700 655.432 2.56168 75.7345 -10.571 410.776 -44.4193 70.3417 -47.0645 -1019.3 ENERGY: 1813700 6288.8750 12204.6557 5069.1411 235.8482 -113734.7103 1271.4969 1.2886 0.0000 35385.7945 -53277.6101 310.0283 -88663.4047 -53091.3944 308.7456 -12302.3653 -4.6614 454725.7871 19.1916 15.6344 SMD 1813800 -24.0637 -4.02131 -14.2026 0 -0 100.227 PRESSURE: 1813800 -12008.3 -174.631 -53.9889 -174.631 -12052 -61.038 -53.2896 -72.3814 -13062.1 GPRESSURE: 1813800 463.857 14.8689 115.198 -101.022 -103.821 45.0918 -39.3156 -92.146 -1069.87 PRESSAVG: 1813800 601.251 50.6067 142.184 50.6067 396.778 -55.7211 146.047 -71.9297 -1003.84 GPRESSAVG: 1813800 602.213 35.2262 134.062 55.8116 404.264 -55.8223 139.829 -78.1153 -1007.06 ENERGY: 1813800 6466.5670 12246.7470 5073.0987 251.3798 -113611.9501 1127.4008 1.5548 0.0000 35140.3953 -53304.8067 307.8783 -88445.2020 -53123.3561 308.9977 -12374.1246 -236.6114 454571.3602 -1.9372 -0.1941 SMD 1813900 -23.8115 -4.18575 -14.0418 0 -0 88.9884 PRESSURE: 1813900 -11036.2 -109.577 359.218 -109.577 -11514 -393.507 354.059 -407.511 -12626.1 GPRESSURE: 1813900 1215.8 -224.717 302.622 -59.5708 760.801 -151.384 181.835 -115.282 -611.943 PRESSAVG: 1813900 668.277 -23.8549 102.804 -23.8549 320.418 44.0947 103.182 32.5259 -1099.75 GPRESSAVG: 1813900 670.578 -13.9583 98.2327 -28.8202 323.404 55.5052 99.5207 33.4239 -1097.96 ENERGY: 1813900 6401.2938 12205.1252 5025.1701 256.4020 -113486.7808 1296.8158 0.9666 0.0000 34947.5873 -53353.4200 306.1890 -88301.0074 -53167.2642 308.1004 -11725.4442 454.8858 453941.6292 -37.0181 -34.6604 SMD 1814000 -24.2428 -4.20443 -14.0209 0 -0 87.4661 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1814000 -11607.2 182.024 283.144 182.024 -12142.8 43.1861 288.239 35.8714 -13875.3 GPRESSURE: 1814000 553.826 33.8052 165.977 138.45 -122.457 49.8499 205.184 105.627 -1433.09 PRESSAVG: 1814000 696.16 -48.1228 190.579 -48.1228 392.423 -36.7867 191.427 -46.8626 -1099.22 GPRESSAVG: 1814000 699.306 -51.9492 193.568 -44.0806 390.762 -42.0748 198.539 -51.3935 -1097.99 TIMING: 1814000 CPU: 42221.6, 0.023384/step Wall: 42221.6, 0.023384/step, 27.1904 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1814000 6370.9777 12231.6078 5109.8828 244.2893 -113488.2095 1019.1117 0.6446 0.0000 35170.6994 -53340.9961 308.1438 -88511.6956 -53157.7505 307.8806 -12541.7516 -333.9071 455092.2484 -3.5441 -2.6401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1814000 WRITING COORDINATES TO DCD FILE AT STEP 1814000 WRITING COORDINATES TO RESTART FILE AT STEP 1814000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1814000 FINISHED WRITING RESTART VELOCITIES SMD 1814100 -24.1919 -4.35722 -13.6252 0 -0 59.9017 PRESSURE: 1814100 -11739.4 251.234 533.993 251.234 -11816 116.705 524.586 110.109 -13545.2 GPRESSURE: 1814100 685.547 -123.127 417.654 21.911 391.684 9.3881 406.865 -42.3958 -1132.71 PRESSAVG: 1814100 766.265 95.7282 189.552 95.7282 368.707 7.5386 186.729 2.08064 -1080.14 GPRESSAVG: 1814100 764.002 95.9083 186.985 89.1898 369.062 4.68391 195.911 2.24592 -1083.49 ENERGY: 1814100 6457.7671 12163.9332 5022.8223 235.0927 -113770.5361 1306.9058 0.3372 0.0000 35212.9562 -53370.7216 308.5140 -88583.6778 -53182.8458 308.3499 -12366.8302 -18.4946 454769.2985 18.2758 16.5237 SMD 1814200 -23.9297 -4.33587 -13.1024 0 -0 23.5091 PRESSURE: 1814200 -11179.9 116.644 212.15 116.644 -11538.7 298.572 201.438 285.281 -12671.3 GPRESSURE: 1814200 995.467 -268.484 241.39 7.43554 597.787 412.592 258.097 141.313 -406.094 PRESSAVG: 1814200 760.461 79.7577 156.959 79.7577 280.547 -68.6956 148.204 -77.9399 -1004.15 GPRESSAVG: 1814200 761.299 79.4136 159.738 91.0488 276.61 -62.9344 147.387 -79.3876 -1007.84 ENERGY: 1814200 6270.8939 12233.1817 5060.0076 255.1697 -113558.0024 1234.8339 0.8474 0.0000 35181.5719 -53321.4964 308.2391 -88503.0683 -53139.7045 308.0697 -11796.6396 395.7203 455389.5300 12.2869 10.0229 SMD 1814300 -24.2576 -4.422 -12.6753 0 0 -6.23257 PRESSURE: 1814300 -11627.9 117.215 5.19048 117.215 -12252.1 342.569 -2.50053 335.614 -12930.1 GPRESSURE: 1814300 646.306 -71.3482 -6.90269 41.5869 201.918 277.19 -33.4631 152.657 -662.736 PRESSAVG: 1814300 565.965 21.3682 39.2001 21.3682 281.546 4.13228 30.2496 -5.67763 -967.506 GPRESSAVG: 1814300 564.178 30.2319 39.2975 21.8903 288.115 2.17069 24.8173 -0.330179 -966.514 ENERGY: 1814300 6462.2574 12324.3011 5051.1726 258.9332 -113631.4253 1185.2095 0.8021 0.0000 35038.6132 -53310.1362 306.9865 -88348.7494 -53124.4031 307.9003 -12270.0340 61.8293 454880.0625 -39.9985 -38.0736 SMD 1814400 -23.9225 -4.21549 -12.5702 0 0 -13.6066 PRESSURE: 1814400 -12069.9 125.122 205.242 125.122 -12459.6 269.434 201.299 273.078 -13302.6 GPRESSURE: 1814400 521.17 46.626 -2.82966 135.746 -123.721 42.1205 37.0845 21.0735 -1111.24 PRESSAVG: 1814400 672.385 43.9663 64.528 43.9663 372.053 57.4584 60.3461 56.1275 -923.705 GPRESSAVG: 1814400 674.146 38.1724 72.1189 38.779 366.968 54.7639 49.8809 53.7853 -925.542 ENERGY: 1814400 6369.3594 12199.4466 5100.9337 250.6298 -113639.8576 1251.9057 1.2035 0.0000 35119.7093 -53346.6696 307.6971 -88466.3788 -53162.5622 308.4669 -12610.7305 -237.9305 454824.8171 40.2442 38.5241 SMD 1814500 -23.5365 -3.89327 -12.7858 0 -0 1.30399 PRESSURE: 1814500 -11638.3 -221.915 603.187 -221.915 -12003.2 75.6529 599.919 75.571 -12419.2 GPRESSURE: 1814500 877.384 -140.867 423.948 -135.956 407.274 15.8959 437.861 -33.8489 -567.732 PRESSAVG: 1814500 691.988 0.827409 83.902 0.827409 218.838 34.0698 79.822 35.5486 -890.72 GPRESSAVG: 1814500 685.634 3.48523 85.1202 1.83165 227.755 28.2175 77.2079 37.4061 -893.196 ENERGY: 1814500 6258.6694 12346.2983 5006.5942 263.9069 -113803.1383 1418.2049 0.5469 0.0000 35111.6274 -53397.2904 307.6262 -88508.9178 -53206.3674 308.4546 -12020.2485 238.9756 454300.9901 6.7022 6.7311 SMD 1814600 -23.0544 -4.21657 -12.9633 0 -0 13.5724 PRESSURE: 1814600 -11179.6 -296.549 326.915 -296.549 -12455.2 329.158 329.281 324.684 -12847.8 GPRESSURE: 1814600 840.882 -245.378 337.647 -269.913 90.9463 186.999 311.525 120.512 -1032.84 PRESSAVG: 1814600 663.761 -92.7657 199.077 -92.7657 238.411 87.9801 199.968 86.156 -973.899 GPRESSAVG: 1814600 662.655 -94.1737 197.153 -95.0285 231.674 90.8455 203.345 83.2856 -965.436 ENERGY: 1814600 6443.4471 12187.2863 5063.9653 237.7062 -113751.2033 1270.4769 0.9095 0.0000 35092.3865 -53455.0253 307.4577 -88547.4119 -53272.2853 308.0028 -12160.8655 -33.6707 454227.0450 -23.9090 -23.7025 SMD 1814700 -23.1788 -4.2096 -12.647 0 0 -8.47556 PRESSURE: 1814700 -11611.3 -178.563 -138.145 -178.563 -12079.5 431.734 -132.608 430.859 -13110.5 GPRESSURE: 1814700 780.438 -181.236 -7.83574 -116.847 249.856 193.947 -89.533 328.973 -1066.32 PRESSAVG: 1814700 756.531 -101.48 181.735 -101.48 258.397 20.955 186.768 21.599 -1006.12 GPRESSAVG: 1814700 762.191 -97.0523 173.491 -98.8486 253.66 22.6913 195.691 21.4573 -999.904 ENERGY: 1814700 6374.4625 12142.6164 5097.9124 243.7142 -113760.8894 1227.1083 2.3208 0.0000 35242.4640 -53430.2908 308.7726 -88672.7547 -53249.3154 308.3601 -12267.0862 -12.0077 454641.9762 2.9375 5.3158 SMD 1814800 -23.3487 -3.94489 -12.1617 0 0 -42.2637 PRESSURE: 1814800 -12072.5 -270.48 374.197 -270.48 -12399.6 232.14 363.702 227.742 -13099.7 GPRESSURE: 1814800 288.08 -201.577 557.805 -79.155 -209.925 170.305 273.605 182.491 -1066.57 PRESSAVG: 1814800 634.409 -75.1874 255.499 -75.1874 321.13 8.1778 254.964 8.22728 -865.61 GPRESSAVG: 1814800 640.285 -75.6621 252.695 -84.5677 325.113 7.32797 262.235 17.5411 -873.882 ENERGY: 1814800 6341.4195 12212.1478 5073.0067 258.9984 -113562.6721 1033.0290 1.0978 0.0000 35211.6438 -53431.3291 308.5025 -88642.9730 -53241.4373 308.6406 -12523.9189 -329.4728 454502.8416 29.9764 30.5054 SMD 1814900 -23.2805 -4.2615 -12.3754 0 0 -27.4873 PRESSURE: 1814900 -11287 -94.7195 190.961 -94.7195 -11548.5 178.978 196.425 177.688 -12087.2 GPRESSURE: 1814900 1500.71 124.601 60.9562 165.561 766.443 245.016 163.956 64.9502 -75.9313 PRESSAVG: 1814900 666.05 4.97918 113.857 4.97918 252.897 131.351 110.021 128.494 -912.381 GPRESSAVG: 1814900 664.796 0.709732 118.145 9.92391 258.752 134.155 97.6618 113.967 -912.295 ENERGY: 1814900 6296.3569 12081.0943 5011.7680 258.4746 -113864.9824 1431.0335 1.5810 0.0000 35204.7281 -53579.9460 308.4419 -88784.6741 -53397.7725 308.4549 -11640.8884 730.4064 453580.1915 2.1885 3.7510 SMD 1815000 -22.9669 -4.44162 -12.8994 0 -0 8.85163 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1815000 -12132.8 -302.146 191.733 -302.146 -11879.2 366.743 193.725 370.844 -12797.3 GPRESSURE: 1815000 417.421 -256.122 333.323 -97.5955 241.968 269.858 107.43 166.63 -866.472 PRESSAVG: 1815000 757.956 -59.463 133.567 -59.463 250.541 47.3587 136.184 49.6318 -1034.48 GPRESSAVG: 1815000 755.813 -48.7633 137.308 -54.9554 243.151 48.7131 140.958 44.8901 -1035.42 TIMING: 1815000 CPU: 42245, 0.0234005/step Wall: 42245, 0.0234005/step, 27.2031 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1815000 6382.0784 12219.0587 5085.9321 247.3309 -113592.1523 1070.1343 1.4810 0.0000 35039.2959 -53546.8411 306.9925 -88586.1370 -53366.2623 307.5137 -12269.7687 -69.0276 454813.9827 -8.6600 -12.1511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1815000 WRITING COORDINATES TO DCD FILE AT STEP 1815000 WRITING COORDINATES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART VELOCITIES SMD 1815100 -23.4061 -4.57554 -12.7559 0 0 -1.19078 PRESSURE: 1815100 -11440.9 30.6479 185.841 30.6479 -12209.6 293.494 178.417 300.859 -12653.4 GPRESSURE: 1815100 1007.37 60.6991 130.25 145.75 197.974 329.819 -3.10157 237.222 -579.346 PRESSAVG: 1815100 674.508 -25.2364 140.606 -25.2364 255.789 191.839 139.142 198.931 -938.097 GPRESSAVG: 1815100 670.229 -33.3292 145.146 -30.4914 257.684 181.069 128.358 220.093 -939.15 ENERGY: 1815100 6293.1874 12257.7707 5043.1807 267.8707 -113653.3798 1281.9684 1.6171 0.0000 34853.2124 -53654.5724 305.3622 -88507.7849 -53472.3625 306.7054 -12101.3111 208.6650 454161.5416 -2.5999 -3.7457 SMD 1815200 -23.4256 -4.80376 -12.4518 0 0 -22.3859 PRESSURE: 1815200 -11810.9 78.6396 565.406 78.6396 -11979.8 48.671 563.677 46.789 -12953.9 GPRESSURE: 1815200 913.65 234.546 384.266 106.092 302.002 90.7781 60.8419 29.1595 -719.966 PRESSAVG: 1815200 686.67 62.5637 164.595 62.5637 159.81 17.2795 159.816 20.9778 -852.848 GPRESSAVG: 1815200 696.842 53.0838 161.376 65.9571 156.655 25.9695 162.986 6.34309 -850.331 ENERGY: 1815200 6400.6985 12088.7049 5065.5723 265.1431 -113826.2976 1224.7065 0.3935 0.0000 35058.0648 -53723.0140 307.1570 -88781.0788 -53536.5906 307.0206 -12248.2156 165.2287 453995.9045 -2.1226 1.0552 SMD 1815300 -23.3312 -4.44585 -11.8616 0 0 -63.464 PRESSURE: 1815300 -12032.2 -74.0182 265.236 -74.0182 -12166.3 183.719 269.747 178.957 -12988.2 GPRESSURE: 1815300 524.513 94.2714 118.353 -54.5128 -19.965 -63.5011 37.4163 -48.5417 -964.694 PRESSAVG: 1815300 595.351 -96.12 155.14 -96.12 313.772 89.6177 155.302 83.5184 -933.361 GPRESSAVG: 1815300 587.591 -90.019 145.548 -95.6275 313.022 98.1196 153.88 97.0335 -930.227 ENERGY: 1815300 6399.5440 12247.0850 5077.0816 255.5089 -113608.2947 815.9555 1.1347 0.0000 35121.0253 -53690.9596 307.7086 -88811.9849 -53500.8057 307.0671 -12395.5511 -153.3818 453537.0042 -8.0791 -9.8714 SMD 1815400 -23.3197 -4.42725 -11.7121 0 0 -73.9209 PRESSURE: 1815400 -11847.7 236.493 -101.809 236.493 -11921.9 301.987 -93.4186 292.798 -13201.7 GPRESSURE: 1815400 640.216 80.4876 76.4908 -139.789 123.459 188.776 42.0335 -22.9344 -1157.05 PRESSAVG: 1815400 649.83 -141.642 98.8914 -141.642 304.603 82.3526 104.723 74.3128 -980.12 GPRESSAVG: 1815400 656.163 -134.743 108.448 -151.207 299.633 69.7045 111.902 68.0991 -979.284 ENERGY: 1815400 6395.3999 12236.4689 5014.5911 251.9711 -113871.2300 1073.5491 1.4740 0.0000 35125.8266 -53771.9493 307.7506 -88897.7760 -53584.6817 307.4557 -12323.7560 -131.1247 453511.2782 -8.5623 -7.8292 SMD 1815500 -23.4204 -4.72163 -11.8857 0 0 -61.9268 PRESSURE: 1815500 -11882 -221.874 110.246 -221.874 -12111.8 148.454 123.62 141.386 -13681.8 GPRESSURE: 1815500 347.774 -220.779 67.5206 -101.311 -38.898 244.228 93.8729 299.004 -1538.22 PRESSAVG: 1815500 690.486 -141.435 79.4718 -141.435 455.508 75.0022 86.0012 68.1965 -969.507 GPRESSAVG: 1815500 689.55 -138.038 73.3873 -135.94 460.891 80.0237 88.4622 78.4064 -975.291 ENERGY: 1815500 6352.0108 12164.3511 5052.2542 258.9540 -113680.7430 952.7798 2.7055 0.0000 35109.6442 -53788.0436 307.6089 -88897.6877 -53594.1673 306.8361 -12558.5440 -409.7812 454775.2919 58.8290 58.3833 SMD 1815600 -22.9821 -5.10333 -12.6959 0 0 -5.70138 PRESSURE: 1815600 -11292.1 -157.37 199.762 -157.37 -11656.2 -45.0863 222.641 -49.7133 -13453 GPRESSURE: 1815600 730.987 -265.252 101.922 -190.987 756.997 67.3323 255.17 -85.1314 -1173.74 PRESSAVG: 1815600 725.485 -118.639 145.132 -118.639 336.128 -21.3332 165.079 -28.4913 -1143.61 GPRESSAVG: 1815600 719.386 -126.054 155.897 -105.236 351.714 -18.8106 152.056 -35.6279 -1141.61 ENERGY: 1815600 6332.4740 12213.9416 5054.2844 238.8811 -113991.0946 1269.9458 2.4117 0.0000 35217.9332 -53661.2228 308.5576 -88879.1560 -53474.3554 307.1963 -12133.7903 104.7490 454367.5947 -27.3318 -23.5033 SMD 1815700 -23.3005 -4.96373 -12.8877 0 -0 7.54902 PRESSURE: 1815700 -11613.8 -266.215 97.2885 -266.215 -12331.5 -188.507 125.768 -192.835 -14087.8 GPRESSURE: 1815700 965.641 -123.335 63.7915 -126.595 117.431 -103.39 68.4445 -65.9286 -1645.27 PRESSAVG: 1815700 828.254 -102.894 123.116 -102.894 339.515 11.6312 147.86 6.7412 -1167.51 GPRESSAVG: 1815700 835.165 -92.6709 118.233 -101.795 331.226 15.0715 157.871 -0.150252 -1158.89 ENERGY: 1815700 6458.7509 12212.5469 5063.7678 251.3110 -113806.7353 1156.1331 3.7693 0.0000 34992.4114 -53668.0450 306.5817 -88660.4564 -53486.3997 307.2250 -12677.7213 -187.3998 455184.8213 0.0856 2.5019 SMD 1815800 -23.8689 -4.58178 -12.5697 0 0 -14.6113 PRESSURE: 1815800 -11502.2 158.87 229.722 158.87 -12005.2 -381.276 249.34 -392.759 -13261.6 GPRESSURE: 1815800 807.966 5.5064 149.841 45.0482 359.987 -261.144 385.413 -225.96 -1112.37 PRESSAVG: 1815800 773.207 -56.5396 153.12 -56.5396 313.44 56.5428 179.68 52.2967 -1100.63 GPRESSAVG: 1815800 771.351 -68.8617 147.826 -66.3437 308.016 47.7515 178.466 54.2763 -1111.75 ENERGY: 1815800 6361.7408 12275.6403 5073.5699 245.1401 -113827.9907 1228.2915 2.4531 0.0000 35064.5561 -53576.5989 307.2138 -88641.1549 -53396.7197 307.3835 -12256.3394 18.5272 455153.1888 -4.6618 -10.7951 SMD 1815900 -24.2306 -3.98519 -12.5246 0 0 -17.8161 PRESSURE: 1815900 -11042.4 49.9421 -282.325 49.9421 -12002.2 316.831 -268.436 301.109 -13358.7 GPRESSURE: 1815900 950.772 364.188 -164.952 194.41 386.405 245.915 -2.17592 251.4 -1254.26 PRESSAVG: 1815900 788.471 -45.315 71.9114 -45.315 382.423 35.8502 89.2191 19.2025 -1111.88 GPRESSAVG: 1815900 787.057 -41.3193 77.3443 -44.9902 390.341 27.9667 93.0528 19.6052 -1115.55 ENERGY: 1815900 6340.7267 12234.7725 5038.0865 252.8611 -113945.1634 1251.6735 1.7229 0.0000 35155.3088 -53670.0114 308.0090 -88825.3202 -53482.4892 307.7133 -12134.4642 27.6402 455588.0492 19.6713 20.6167 SMD 1816000 -24.5209 -4.01142 -13.024 0 -0 16.8153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1816000 -11254.5 18.3543 85.6431 18.3543 -11787.4 429.028 102.317 417.308 -13101.3 GPRESSURE: 1816000 1089.03 125.238 139.674 104.521 766.702 314.852 239.536 205.784 -873.892 PRESSAVG: 1816000 926.36 55.2549 108.444 55.2549 268.023 85.7466 126.331 73.201 -1198.24 GPRESSAVG: 1816000 930.183 57.6289 98.5742 50.3657 262.836 98.6341 129.061 76.4438 -1182.73 TIMING: 1816000 CPU: 42268.4, 0.0234059/step Wall: 42268.4, 0.0234059/step, 27.2028 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1816000 6290.4799 12226.9288 5057.0905 237.0599 -114027.9450 1473.7453 1.1540 0.0000 35013.4607 -53728.0258 306.7662 -88741.4864 -53547.8052 307.0627 -12047.7249 327.2795 455620.6123 -1.2870 3.4305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1816000 WRITING COORDINATES TO DCD FILE AT STEP 1816000 WRITING COORDINATES TO RESTART FILE AT STEP 1816000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1816000 FINISHED WRITING RESTART VELOCITIES SMD 1816100 -24.8626 -4.35131 -13.0322 0 -0 17.3123 PRESSURE: 1816100 -11632.2 3.98179 186.141 3.98179 -12270.7 -171.982 193.323 -180.92 -13021 GPRESSURE: 1816100 878.133 169.698 161.514 -49.7446 35.8951 -4.23795 412.809 -184.215 -1115.6 PRESSAVG: 1816100 851.102 -17.2097 195.606 -17.2097 283.512 118.971 209.428 107.149 -1067.26 GPRESSAVG: 1816100 853.16 -23.7428 212.492 -20.4892 286.36 120.961 194.079 104.259 -1077.57 ENERGY: 1816100 6314.6913 12207.6759 5063.7259 257.2365 -113923.7264 1315.5370 1.7566 0.0000 35029.0875 -53734.0157 306.9031 -88763.1033 -53544.5252 306.6702 -12307.9417 -67.1917 454589.7095 22.4525 20.6489 SMD 1816200 -24.8817 -4.29332 -12.8058 0 -0 1.51695 PRESSURE: 1816200 -10966.1 -598.936 75.2034 -598.936 -11563.6 285.138 88.3993 272.62 -12838.1 GPRESSURE: 1816200 1029.54 -406.517 167.124 -173.232 671.925 118.631 259.789 306.523 -810.616 PRESSAVG: 1816200 881.901 -75.3102 143.257 -75.3102 278.757 68.5538 155.378 59.8756 -1229.38 GPRESSAVG: 1816200 875.387 -71.3164 129.82 -69.7351 275.173 63.3862 164.137 61.3845 -1227.78 ENERGY: 1816200 6397.9214 12134.1882 5071.6296 262.1741 -114060.1949 1578.6722 2.7170 0.0000 34864.5413 -53748.3511 305.4614 -88612.8925 -53567.0866 307.2711 -11789.3072 296.9479 454686.9124 -22.9072 -25.7385 LDB: ============= START OF LOAD BALANCING ============== 42317.5 LDB: ============== END OF LOAD BALANCING =============== 42317.5 SMD 1816300 -24.468 -3.85356 -12.6592 0 0 -8.74238 PRESSURE: 1816300 -11429.5 -161.549 109.882 -161.549 -12336.3 78.4873 122.43 64.3398 -13915.9 GPRESSURE: 1816300 1064.97 56.3414 184.413 61.665 -202.295 69.4574 154.992 -25.2801 -1672.28 PRESSAVG: 1816300 971.816 -3.03473 203.398 -3.03473 267.863 -9.92664 218.847 -21.7068 -1151.4 GPRESSAVG: 1816300 973.628 -6.61459 216.878 -1.46493 268.659 -12.6627 211.91 -16.5926 -1151.08 ENERGY: 1816300 6246.6755 12141.2512 5124.1306 253.5825 -113780.8260 1120.1708 2.2746 0.0000 35094.6551 -53798.0858 307.4775 -88892.7408 -53604.8518 306.9920 -12560.5542 -269.8660 455404.2519 29.4246 30.4017 LDB: ============= START OF LOAD BALANCING ============== 42319.8 LDB: TIME 42319.8 LOAD: AVG 1.54459 MAX 1.60822 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2624 LDB: TIME 42319.8 LOAD: AVG 1.54459 MAX 1.60822 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2624 LDB: ============== END OF LOAD BALANCING =============== 42319.8 SMD 1816400 -24.1323 -4.04545 -12.5096 0 0 -19.2028 PRESSURE: 1816400 -10945.1 -259.456 184.797 -259.456 -12096 36.6623 192.073 26.1022 -13003 GPRESSURE: 1816400 1391.65 -183.053 135.449 -129.453 348.592 95.1715 245.913 102.564 -649.182 PRESSAVG: 1816400 867.535 -29.342 77.6419 -29.342 287.195 34.7027 86.5314 21.2254 -1198.85 GPRESSAVG: 1816400 865.43 -25.4336 75.2767 -29.9652 287.555 35.6026 92.4123 11.907 -1199.84 ENERGY: 1816400 6290.6763 12311.8975 5085.1829 265.1918 -114044.2005 1221.2191 1.6941 0.0000 35226.7370 -53641.6017 308.6348 -88868.3387 -53458.4215 307.5580 -12014.6914 363.6853 453954.3440 -14.7070 -15.6184 SMD 1816500 -23.5646 -4.05144 -12.7601 0 0 -1.87229 PRESSURE: 1816500 -11191 -135.353 437.687 -135.353 -11991.4 202.592 444.077 193.915 -13047.8 GPRESSURE: 1816500 1158.7 -201.331 150.852 -168.071 458.773 220.38 262.266 -157.147 -979.566 PRESSAVG: 1816500 960.581 -13.7932 267.223 -13.7932 109.335 -12.0413 273.463 -23.4461 -1031.23 GPRESSAVG: 1816500 964.369 -13.8231 262.284 -17.0975 113.499 -14.4832 264.444 -18.8427 -1028.97 ENERGY: 1816500 6333.8939 12184.0482 5110.7983 250.3022 -114118.3514 1371.8517 2.1404 0.0000 35276.6848 -53588.6319 309.0724 -88865.3167 -53404.2517 308.4972 -12076.7404 212.6374 453548.7473 12.8961 16.2997 SMD 1816600 -23.2035 -3.92296 -12.3607 0 0 -29.6902 PRESSURE: 1816600 -11652.9 483.17 482.605 483.17 -11463.2 -477.796 480.214 -490.294 -13321.2 GPRESSURE: 1816600 587.035 273.734 307.097 294.724 307.465 -34.7762 161.6 -365.907 -1110.2 PRESSAVG: 1816600 888.711 -18.0541 258.833 -18.0541 256.945 -10.158 263.794 -20.644 -1144.76 GPRESSAVG: 1816600 890.235 -25.2366 249.571 -21.2854 252.723 8.57812 277.5 -27.978 -1150.99 ENERGY: 1816600 6195.4778 12293.5684 5149.8798 257.1595 -113727.3136 1068.7611 3.5587 0.0000 35111.2701 -53647.6382 307.6231 -88758.9083 -53458.1127 307.3175 -12145.7508 -71.9013 453917.6829 0.2989 -2.6779 SMD 1816700 -23.2425 -4.33074 -12.409 0 0 -26.3993 PRESSURE: 1816700 -12099.5 -255.81 559.18 -255.81 -11732.8 -91.3277 562.438 -85.635 -13621.1 GPRESSURE: 1816700 646.094 -245.784 402.114 -364.532 432.976 30.4593 515.358 -126.658 -1220.81 PRESSAVG: 1816700 887.753 -107.339 227.916 -107.339 277.171 -41.9714 227.95 -43.6599 -1180.62 GPRESSAVG: 1816700 887.777 -94.4933 239.54 -110.758 277.563 -48.3812 223.565 -35.0258 -1166.83 ENERGY: 1816700 6321.6372 12240.9791 5087.7105 256.9030 -113672.6930 995.1400 2.5806 0.0000 35128.9845 -53638.7582 307.7783 -88767.7427 -53446.2020 307.1190 -12484.4621 -47.2471 454546.4377 -5.2326 -0.4986 SMD 1816800 -23.197 -4.91472 -12.8389 0 -0 3.39903 PRESSURE: 1816800 -11955.6 69.068 220.482 69.068 -11796.3 -182.304 217.207 -179.174 -13312.8 GPRESSURE: 1816800 649.437 122.684 200.161 -54.2737 535.293 -22.1143 98.3249 24.1574 -1184.27 PRESSAVG: 1816800 829.188 25.2037 286.019 25.2037 324.688 -51.5474 288.586 -49.1363 -1129.18 GPRESSAVG: 1816800 823.378 26.3859 291.576 29.1002 326.908 -57.9244 279.605 -52.04 -1135.3 ENERGY: 1816800 6363.5814 12225.9878 5051.4670 256.9892 -113901.2575 1312.4562 1.6221 0.0000 35088.7560 -53600.3978 307.4259 -88689.1538 -53415.8230 307.9867 -12354.8949 0.1546 454173.0130 8.2304 4.9952 SMD 1816900 -23.1447 -4.91871 -13.0201 0 -0 15.9148 PRESSURE: 1816900 -10874.3 -214.124 151.173 -214.124 -11941.3 -116.043 147.836 -130.321 -13228.8 GPRESSURE: 1816900 1209.13 12.7297 17.6709 -81.3802 391.601 41.3746 -96.4838 -161.674 -757.564 PRESSAVG: 1816900 824.89 -35.7454 232.482 -35.7454 330.766 47.9094 228.042 42.9767 -1187.99 GPRESSAVG: 1816900 821.002 -40.9436 226.503 -25.1057 335.947 55.5277 230.592 39.2883 -1192.01 ENERGY: 1816900 6399.3067 12252.7724 5105.1885 242.3388 -113537.4067 1102.2987 1.4798 0.0000 34951.3659 -53482.6559 306.2221 -88434.0219 -53299.6601 307.7737 -12014.8110 281.0553 455088.1964 -10.7768 -11.6884 SMD 1817000 -23.5928 -4.17745 -12.9786 0 -0 12.9622 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1817000 -11874.4 -413.708 221.769 -413.708 -12166.3 123.052 221.799 103.041 -13819.6 GPRESSURE: 1817000 462.547 -328.07 124.146 -300.158 150.304 151.399 24.922 38.3375 -1502.13 PRESSAVG: 1817000 862.279 -27.0344 111.306 -27.0344 344.92 -23.9296 107.962 -42.2102 -1113.36 GPRESSAVG: 1817000 862.229 -20.8642 110.007 -21.7812 344.364 -33.5143 105.917 -45.7672 -1111.89 TIMING: 1817000 CPU: 42291.8, 0.023453/step Wall: 42291.8, 0.023453/step, 27.2511 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1817000 6500.0144 12252.5141 5035.7098 242.8749 -113264.9210 950.1185 1.0848 0.0000 34780.3673 -53502.2373 304.7239 -88282.6045 -53323.1865 307.3731 -12620.1304 -296.4271 455228.2828 31.2789 31.5664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1817000 WRITING COORDINATES TO DCD FILE AT STEP 1817000 WRITING COORDINATES TO RESTART FILE AT STEP 1817000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1817000 FINISHED WRITING RESTART VELOCITIES SMD 1817100 -23.5454 -4.07822 -12.3217 0 0 -32.7429 PRESSURE: 1817100 -11848.3 -300.447 554.15 -300.447 -11956.3 -188.574 568.94 -199.09 -13104.6 GPRESSURE: 1817100 547.379 -108.842 387.231 25.3904 346.738 -81.3054 323.221 111.712 -1012.54 PRESSAVG: 1817100 831.846 40.7231 143.647 40.7231 346.704 -63.7904 149.328 -80.1288 -1178.42 GPRESSAVG: 1817100 828.115 30.8537 136.431 34.0164 343.799 -61.0889 158.773 -55.0992 -1182.61 ENERGY: 1817100 6358.5347 12148.5318 5057.6058 246.8360 -113572.1403 1109.4061 1.4344 0.0000 35128.0572 -53521.7342 307.7702 -88649.7913 -53341.5704 307.4775 -12303.0568 -39.4746 455210.2210 0.0444 -3.5644 SMD 1817200 -23.2798 -4.31861 -12.5486 0 0 -17.0514 PRESSURE: 1817200 -10597.5 -127.254 101.126 -127.254 -11977.5 -48.213 123.618 -52.6379 -13110.1 GPRESSURE: 1817200 1476.64 198.262 158.514 139.641 374.259 28.3728 26.2206 -11.0931 -964.318 PRESSAVG: 1817200 986.532 -0.550583 151.282 -0.550583 271.824 -118.261 170.046 -123.643 -1271.55 GPRESSAVG: 1817200 987.926 8.87637 156.871 2.258 264.92 -123.688 170.704 -138.469 -1267.33 ENERGY: 1817200 6415.5241 12137.0974 5030.9077 245.0158 -113854.2460 1318.6028 1.8945 0.0000 35158.2647 -53546.9389 308.0348 -88705.2036 -53355.3223 307.6959 -11895.0484 295.5267 454619.7741 -4.3979 -4.8273 SMD 1817300 -23.4192 -4.30405 -13.2488 0 -0 31.5318 PRESSURE: 1817300 -11545 178.665 -64.1217 178.665 -11906.8 -33.418 -47.456 -37.4238 -13618.8 GPRESSURE: 1817300 738.943 236.573 -59.5322 124.498 438.074 -26.2045 71.1751 36.6068 -1638.5 PRESSAVG: 1817300 922.065 63.8115 103.177 63.8115 320.179 -5.19298 124.635 -10.2567 -1293.65 GPRESSAVG: 1817300 922.121 56.6749 108.306 71.0415 320.407 5.23021 119.897 -16.6971 -1287.81 ENERGY: 1817300 6450.6167 12118.8121 5062.1347 263.6270 -113746.6313 1122.0602 1.7458 0.0000 35194.1820 -53533.4528 308.3495 -88727.6348 -53343.8188 307.8496 -12356.8882 -153.8278 454340.3571 -17.1354 -15.0934 SMD 1817400 -23.6865 -4.12349 -13.4658 0 -0 46.5364 PRESSURE: 1817400 -11150.7 351.848 -54.404 351.848 -11822.1 582.72 -38.9529 570.799 -13395.6 GPRESSURE: 1817400 815.344 263.493 -55.205 116.366 349.895 302.264 -177.702 378.077 -1498.08 PRESSAVG: 1817400 903.927 83.7173 36.0185 83.7173 325.111 20.8103 50.8307 12.6615 -1245.39 GPRESSAVG: 1817400 905.474 84.311 29.213 70.2942 331.204 10.104 47.6165 12.4646 -1247.57 ENERGY: 1817400 6316.2144 12238.9065 5057.6193 254.1986 -113626.3344 1098.9333 2.0787 0.0000 35080.2450 -53578.1386 307.3513 -88658.3836 -53391.0311 307.5108 -12122.8205 -110.9481 454868.3368 -5.4516 -3.6321 SMD 1817500 -23.6559 -4.31341 -13.276 0 -0 33.277 PRESSURE: 1817500 -11360.5 84.0736 501.804 84.0736 -11601.3 48.7617 507.105 38.6589 -13611.3 GPRESSURE: 1817500 1003.22 257.059 359.916 207.58 428.747 133.674 322.518 92.3699 -1197.41 PRESSAVG: 1817500 933.623 92.9004 55.3239 92.9004 413.61 -24.7529 64.441 -38.0812 -1299.52 GPRESSAVG: 1817500 938.407 81.271 58.0976 103.757 410.496 -21.7367 66.8327 -38.7887 -1298.02 ENERGY: 1817500 6415.7286 12187.0125 5080.0316 247.8418 -113869.5270 1334.3132 0.9952 0.0000 35067.0458 -53536.5584 307.2356 -88603.6041 -53356.9309 307.0970 -12191.0427 78.1832 454852.3610 15.9027 16.9624 SMD 1817600 -23.692 -3.92594 -12.9202 0 -0 8.48751 PRESSURE: 1817600 -11640.6 102.317 -135.645 102.317 -11695.6 -148.365 -133.045 -157.755 -14061.1 GPRESSURE: 1817600 802.706 282.086 -64.1301 164.691 512.842 -317.213 8.86079 -184.746 -1346.84 PRESSAVG: 1817600 863.107 121.808 165.583 121.808 276.587 11.2445 169.002 0.570502 -1170.16 GPRESSAVG: 1817600 869.751 123.156 165.031 111.101 274.789 20.2644 179.896 -0.310083 -1171.49 ENERGY: 1817600 6440.5190 12322.5300 5044.5584 244.9967 -113546.2886 940.9375 1.0267 0.0000 35080.2386 -53471.4818 307.3512 -88551.7204 -53293.5848 308.2352 -12465.7669 -10.4292 455617.8824 -10.1560 -8.9837 SMD 1817700 -24.0156 -3.9015 -12.5908 0 0 -14.4643 PRESSURE: 1817700 -10956.7 -122.172 -149.777 -122.172 -11946.7 45.8566 -148.309 38.5836 -13814.5 GPRESSURE: 1817700 1364.98 6.71511 32.7274 8.12417 323.407 -51.5537 -38.5339 -122.559 -1303.35 PRESSAVG: 1817700 1031.05 97.993 86.2416 97.993 241.914 62.1329 86.9896 53.8177 -1323.53 GPRESSAVG: 1817700 1024.85 104.067 94.1164 98.0809 249.809 55.8085 84.1686 61.4241 -1329.46 ENERGY: 1817700 6396.9933 12090.4005 5090.6419 267.8719 -113988.0762 1377.7467 0.7271 0.0000 35190.7278 -53572.9671 308.3193 -88763.6948 -53389.6401 307.6662 -12239.3048 128.3469 454500.4219 -16.8570 -18.2699 SMD 1817800 -24.1029 -3.9597 -12.8884 0 -0 6.13941 PRESSURE: 1817800 -11521.1 209.263 32.6506 209.263 -12398.9 164.044 35.7436 159.451 -13778 GPRESSURE: 1817800 698.145 223.925 52.0799 -129.031 -235.787 32.068 129.446 204.446 -1835.25 PRESSAVG: 1817800 909.52 62.1246 74.5051 62.1246 318.249 -13.5959 76.0033 -18.5532 -1193.46 GPRESSAVG: 1817800 901.084 60.031 64.0741 64.6632 315.118 -14.2398 68.1775 -15.1191 -1195.31 ENERGY: 1817800 6344.1547 12296.5583 5075.4894 245.3100 -113340.8941 957.0616 0.8598 0.0000 34878.3000 -53543.1603 305.5820 -88421.4603 -53354.0221 306.6164 -12566.0143 -457.6315 456805.0814 11.4348 6.9655 SMD 1817900 -23.8672 -4.18053 -13.2709 0 -0 32.6491 PRESSURE: 1817900 -11219.4 142.443 54.2013 142.443 -11900.7 11.1461 60.0976 8.72852 -12805.5 GPRESSURE: 1817900 1168.06 -28.738 134.98 -49.3205 498.504 -108.584 81.774 28.934 -793.849 PRESSAVG: 1817900 938.988 -38.1749 35.5121 -38.1749 203.429 -26.3835 41.369 -29.8621 -1158.48 GPRESSAVG: 1817900 948.44 -34.8735 36.2736 -37.6845 207.807 -20.5008 47.8711 -34.1958 -1154.58 ENERGY: 1817900 6388.2220 12094.5677 5062.0701 265.8842 -113984.4186 1569.5920 2.3861 0.0000 35130.7227 -53470.9738 307.7935 -88601.6965 -53280.4071 307.6548 -11975.1994 290.9066 454248.7760 -5.3530 0.5558 SMD 1818000 -23.9763 -3.81636 -13.6298 0 -0 57.5127 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1818000 -11311.5 341.632 -270.781 341.632 -12187.6 -86.4382 -273.698 -84.5116 -13019.6 GPRESSURE: 1818000 996.207 153.523 -81.0923 62.7358 317.911 -25.3858 -73.289 -136.467 -955.796 PRESSAVG: 1818000 920.317 35.5563 11.2547 35.5563 278.444 -80.5364 11.6566 -83.5706 -1213.76 GPRESSAVG: 1818000 916.861 39.3084 13.6781 32.6441 282.309 -81.2446 8.43537 -85.0118 -1212.95 TIMING: 1818000 CPU: 42315.1, 0.0232291/step Wall: 42315.1, 0.0232291/step, 26.9845 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1818000 6378.8852 12257.1576 5068.5063 249.2599 -113849.2371 1243.9944 1.0672 0.0000 35134.3736 -53515.9929 307.8255 -88650.3665 -53328.0697 307.6653 -12172.9188 119.4409 454263.1112 -5.0002 -4.5937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1818000 WRITING COORDINATES TO DCD FILE AT STEP 1818000 WRITING COORDINATES TO RESTART FILE AT STEP 1818000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1818000 FINISHED WRITING RESTART VELOCITIES SMD 1818100 -24.1983 -3.89565 -13.2024 0 -0 27.7517 PRESSURE: 1818100 -10935.3 305.546 140.869 305.546 -12216 -368.235 138.911 -362.238 -12978.3 GPRESSURE: 1818100 1179.39 52.6454 179.977 219.6 377.292 -155.953 303.428 -333.462 -664.017 PRESSAVG: 1818100 812.394 128.954 138.647 128.954 291.413 -152.896 138.94 -147.441 -1085.07 GPRESSAVG: 1818100 817.087 119.179 130.479 128.577 292.163 -157.853 144.713 -133.977 -1085.67 ENERGY: 1818100 6341.5525 12184.9266 5132.9162 266.3043 -113797.7838 1261.8525 0.9005 0.0000 35239.2518 -53370.0795 308.7444 -88609.3313 -53181.9326 307.8081 -12043.1980 297.5561 455199.5937 6.2467 7.8587 SMD 1818200 -24.319 -3.61733 -12.7305 0 0 -5.10513 PRESSURE: 1818200 -11292.7 -184.707 401.89 -184.707 -12371.3 29.6812 400.703 43.6728 -13815.5 GPRESSURE: 1818200 855.746 -8.7814 263.359 50.9422 424.398 66.593 288.477 93.4396 -1198.85 PRESSAVG: 1818200 895.044 132.837 82.5424 132.837 286.274 -99.6214 85.2604 -88.8241 -1165.24 GPRESSAVG: 1818200 894.089 141.554 88.7352 136.181 273.236 -96.0112 95.0292 -103.794 -1161.01 ENERGY: 1818200 6486.3817 12189.3763 5108.3676 230.9703 -113570.3184 1111.5941 2.3206 0.0000 35055.5406 -53385.7672 307.1348 -88441.3078 -53204.9556 307.8882 -12493.1791 27.0982 455308.1889 5.3582 2.1060 SMD 1818300 -24.0554 -3.6379 -12.7284 0 0 -5.32371 PRESSURE: 1818300 -10986.6 -289.795 383.807 -289.795 -12219.4 -311.838 376.301 -303.931 -14085.8 GPRESSURE: 1818300 908.266 68.5154 360.621 0.178487 392.162 28.9855 157.065 -161.541 -1523.08 PRESSAVG: 1818300 965.507 -30.7059 171.684 -30.7059 392.048 17.8011 167.099 29.3207 -1275.8 GPRESSAVG: 1818300 965.352 -24.8366 170.858 -35.1231 393.314 10.6628 145.911 35.8245 -1281.76 ENERGY: 1818300 6410.2014 12285.6114 5100.1884 250.1578 -113549.9855 1214.9648 2.1598 0.0000 34873.1921 -53413.5098 305.5372 -88286.7019 -53231.5954 308.0924 -12430.5949 -74.2186 455155.9897 27.2513 25.6338 SMD 1818400 -23.7414 -4.48516 -12.9372 0 -0 9.11895 PRESSURE: 1818400 -11077 -160.436 210.897 -160.436 -12166.3 136.999 209.867 145.207 -13815.6 GPRESSURE: 1818400 925.968 -80.5548 201.174 -84.0446 9.4505 179.011 223.713 140.391 -1245.69 PRESSAVG: 1818400 970.148 98.8344 25.7432 98.8344 464.482 -48.4895 22.8208 -41.716 -1328.63 GPRESSAVG: 1818400 960.873 84.3696 23.9197 105.244 461.304 -44.2349 27.5618 -45.4784 -1319.24 ENERGY: 1818400 6360.9189 12289.3461 5055.1011 256.9132 -113743.0162 1236.2671 1.2802 0.0000 35145.6153 -53397.5743 307.9240 -88543.1896 -53214.3059 308.0897 -12352.9809 -103.4250 454133.6323 35.3346 34.3125 SMD 1818500 -23.5282 -4.97303 -13.0627 0 -0 17.7652 PRESSURE: 1818500 -11491.5 -273.208 375.343 -273.208 -12028.3 167.434 372.101 158.407 -13775.9 GPRESSURE: 1818500 842.445 -155.022 339.815 -171.063 151.482 145.131 425.914 98.9972 -1572.39 PRESSAVG: 1818500 882.993 -24.1357 120.208 -24.1357 322.502 11.708 120.751 9.331 -1295.69 GPRESSAVG: 1818500 893.321 -11.0373 129.972 -36.1192 320.692 6.07143 122.253 6.87681 -1306.42 ENERGY: 1818500 6317.7723 12186.1077 5046.0739 244.2497 -113494.3765 1163.0777 1.6963 0.0000 35134.7242 -53400.6747 307.8286 -88535.3989 -53211.4649 307.7796 -12431.9153 -192.8192 453788.4503 -30.0640 -30.8014 SMD 1818600 -23.6762 -4.91082 -12.7257 0 0 -5.71641 PRESSURE: 1818600 -10855.2 303.03 472.299 303.03 -11930.1 -154.265 464.441 -162.938 -13113 GPRESSURE: 1818600 1246.81 19.853 230.501 50.5362 60.6249 -187.767 200.884 -129.447 -1325.35 PRESSAVG: 1818600 861.279 -72.7264 121.055 -72.7264 313.833 -24.6704 113.982 -32.4582 -1190.18 GPRESSAVG: 1818600 867.483 -75.852 111.379 -58.2204 311.605 -20.5946 120.793 -35.6922 -1192.58 ENERGY: 1818600 6427.7083 12237.2655 5028.0940 255.1058 -113489.9389 1080.4827 2.3785 0.0000 35021.8762 -53437.0280 306.8399 -88458.9043 -53261.6086 307.3919 -11966.0894 -5.9734 454491.7124 -5.0228 -4.4986 SMD 1818700 -23.3346 -4.21463 -12.8038 0 0 -0.363988 PRESSURE: 1818700 -11330.2 341.147 -161.775 341.147 -12341.8 58.016 -177.714 48.1168 -13033.4 GPRESSURE: 1818700 984.505 -76.3497 41.6868 89.9103 -83.0812 -189.107 -270.785 44.7899 -946.933 PRESSAVG: 1818700 921.104 -46.8799 -22.2012 -46.8799 132.277 -75.8844 -36.927 -85.355 -1084.48 GPRESSAVG: 1818700 924.242 -59.5599 -16.2079 -56.0887 141.556 -60.6656 -45.7757 -90.3014 -1077.77 ENERGY: 1818700 6399.1753 12212.7524 5108.1894 264.4051 -113823.8413 1238.0058 1.6763 0.0000 35109.1231 -53490.5138 307.6043 -88599.6369 -53300.7820 308.3825 -12235.1096 -15.1701 454293.7677 -10.3668 -3.9906 SMD 1818800 -23.5444 -4.25985 -12.3789 0 0 -29.9513 PRESSURE: 1818800 -11578.2 50.4117 -456.142 50.4117 -12627.8 -17.9859 -468.803 -28.4868 -14287.3 GPRESSURE: 1818800 813.641 91.4049 -232.383 -22.0269 -332.442 -158.243 -169.284 -95.7097 -1602.52 PRESSAVG: 1818800 853.86 -41.9243 85.6622 -41.9243 389.804 -53.1501 69.1048 -63.2719 -1254.52 GPRESSAVG: 1818800 841.188 -23.202 88.1248 -39.2421 393.338 -63.7611 74.0929 -52.4608 -1246.74 ENERGY: 1818800 6441.0127 12319.9766 5000.9963 252.3459 -113807.4016 1115.6531 2.3494 0.0000 35122.6374 -53552.4301 307.7227 -88675.0675 -53366.4686 308.5795 -12831.1015 -373.7736 455355.5252 -3.6192 -4.0722 SMD 1818900 -24.0457 -4.75894 -12.4939 0 0 -22.0286 PRESSURE: 1818900 -11153.9 156.93 48.8656 156.93 -11829.9 -168.188 33.9867 -186.386 -13506.8 GPRESSURE: 1818900 1396.94 31.092 -15.7788 187.58 643.998 -54.2339 102.966 -62.0146 -938.421 PRESSAVG: 1818900 923.952 32.5176 -12.9116 32.5176 277.17 -45.8324 -27.9471 -61.0427 -1075.01 GPRESSAVG: 1818900 928.877 30.9224 -17.8144 27.6403 279.641 -44.3374 -26.7098 -59.4095 -1080.09 ENERGY: 1818900 6360.8413 12329.4963 5093.1931 237.6359 -114167.7561 1473.4188 4.4312 0.0000 35089.8041 -53578.9353 307.4350 -88668.7394 -53397.7155 308.8309 -12163.5355 367.5064 453726.7434 42.0376 42.8078 SMD 1819000 -23.8506 -4.72638 -13.1501 0 -0 23.494 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1819000 -11385.6 -221.811 235.279 -221.811 -12030.9 -225.676 218.519 -235.977 -13466 GPRESSURE: 1819000 1036.19 193.501 363.957 44.182 394.842 -232.84 362.657 -92.8769 -1024.21 PRESSAVG: 1819000 942.188 2.40397 -51.3983 2.40397 351.603 -12.9315 -69.7014 -28.8223 -1279.75 GPRESSAVG: 1819000 934.031 0.530706 -52.7266 0.682075 345.762 -17.3278 -72.9007 -25.3958 -1274.72 TIMING: 1819000 CPU: 42338.3, 0.0232258/step Wall: 42338.3, 0.0232258/step, 26.9742 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1819000 6435.9974 12260.5893 5021.1641 236.9020 -114052.1926 1373.2802 5.2749 0.0000 35209.6126 -53509.3720 308.4847 -88718.9846 -53326.2764 308.6328 -12294.1241 135.6071 454366.2953 4.6805 1.6915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1819000 WRITING COORDINATES TO DCD FILE AT STEP 1819000 WRITING COORDINATES TO RESTART FILE AT STEP 1819000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1819000 FINISHED WRITING RESTART VELOCITIES SMD 1819100 -23.5686 -4.09628 -13.3299 0 -0 35.9138 PRESSURE: 1819100 -11581.7 -255.362 251.664 -255.362 -12124.9 21.0339 244.737 22.5338 -13470.1 GPRESSURE: 1819100 941.986 -97.5089 83.5184 60.6641 309.176 138.473 157.626 -47.7778 -1256 PRESSAVG: 1819100 795.597 -60.3048 105.297 -60.3048 272.164 -74.1279 95.3147 -80.4586 -1128.84 GPRESSAVG: 1819100 797.177 -61.1011 107.574 -53.6785 275.584 -76.3702 88.9362 -91.3044 -1134.11 ENERGY: 1819100 6362.3459 12243.2553 5100.1991 250.4972 -113701.0902 1229.2277 3.5808 0.0000 35037.4888 -53474.4953 306.9767 -88511.9842 -53290.7143 307.7129 -12392.2370 -1.6126 454036.5025 -20.3612 -20.4509 SMD 1819200 -23.1744 -4.32502 -13.1682 0 -0 24.6062 PRESSURE: 1819200 -11292.1 -12.2429 202.87 -12.2429 -12211.1 -164.795 197.504 -167.276 -13836.8 GPRESSURE: 1819200 735.18 24.4217 9.77553 226.144 86.5636 -192.387 248.441 -155.337 -1590.25 PRESSAVG: 1819200 994.207 12.5061 -3.76843 12.5061 293.15 32.45 -12.9178 34.2161 -1292.54 GPRESSAVG: 1819200 984.462 10.473 -4.64226 11.5921 283.647 30.8448 -3.4927 34.0839 -1290.15 ENERGY: 1819200 6276.8035 12473.8230 5051.5942 250.3891 -113598.6482 1052.3343 2.6346 0.0000 35083.3931 -53407.6764 307.3789 -88491.0695 -53221.7669 307.7621 -12446.6626 -256.1672 454873.2221 -1.7276 -7.3463 SMD 1819300 -23.2293 -4.40407 -13.2741 0 -0 31.8993 PRESSURE: 1819300 -10738.8 -181.604 -280.244 -181.604 -11282.1 -350.969 -289.656 -368.7 -13728.6 GPRESSURE: 1819300 1175.79 -77.6599 -31.1107 -79.7541 705.522 -237.242 -53.4599 28.433 -1211.01 PRESSAVG: 1819300 843.435 50.409 68.0996 50.409 426.048 29.5654 60.4798 18.3279 -1209.47 GPRESSAVG: 1819300 847.116 49.9242 69.6459 53.8362 435.295 35.3007 64.7184 21.9893 -1218.84 ENERGY: 1819300 6254.3001 12243.3637 5060.5223 276.5338 -113496.2425 1127.9744 1.8952 0.0000 35094.7150 -53436.9379 307.4781 -88531.6529 -53245.9706 307.9925 -11916.4635 223.4321 454001.6664 20.0031 21.1905 SMD 1819400 -23.4464 -4.46009 -13.1082 0 -0 20.3044 PRESSURE: 1819400 -10642.1 -68.6254 132.5 -68.6254 -11507.3 157.533 124.314 138.383 -13137.1 GPRESSURE: 1819400 1405.82 63.8151 149.355 -39.3212 658.604 226.823 191.481 157.896 -808.927 PRESSAVG: 1819400 926.701 70.1807 -37.6059 70.1807 315.523 115.015 -42.9546 94.6351 -1291.74 GPRESSAVG: 1819400 935.753 70.6207 -37.1652 69.9126 313.625 112.448 -51.8428 84.7805 -1289.13 ENERGY: 1819400 6407.5300 12241.4811 5043.4095 257.2018 -113704.2361 1276.1545 1.8428 0.0000 35103.4317 -53373.1847 307.5544 -88476.6164 -53193.1558 307.3957 -11762.1702 418.4998 453074.9834 -16.5062 -13.2508 SMD 1819500 -23.5719 -4.31472 -13.2846 0 -0 32.4903 PRESSURE: 1819500 -11183 -88.6206 250.068 -88.6206 -12455.5 1.82678 241.445 -15.4376 -12994.8 GPRESSURE: 1819500 894.228 18.1476 31.5387 61.1817 119.768 44.29 94.6157 -19.3527 -956.985 PRESSAVG: 1819500 983.951 -24.269 68.7028 -24.269 162.564 29.3049 57.4049 10.0614 -1111.96 GPRESSAVG: 1819500 983.158 -26.666 58.7745 -19.7488 165.339 25.1913 54.227 6.30874 -1114.71 ENERGY: 1819500 6290.1647 12257.4875 5046.9711 267.2035 -113674.1952 1116.1581 2.2904 0.0000 35284.9974 -53408.9225 309.1452 -88693.9199 -53222.6749 308.6003 -12211.0982 19.0038 454163.2957 11.5172 11.2613 SMD 1819600 -23.4374 -3.84089 -13.4874 0 -0 46.5061 PRESSURE: 1819600 -10812.8 32.0117 287.905 32.0117 -12234.2 184.319 271.074 172.702 -13405.5 GPRESSURE: 1819600 1047.56 -82.9579 92.8995 137.903 305.391 80.0103 84.314 46.0164 -1291.5 PRESSAVG: 1819600 887.046 85.0952 186.634 85.0952 319.05 59.9232 176.726 44.3509 -1056.01 GPRESSAVG: 1819600 882.837 78.3593 194.41 68.8388 315.888 51.3994 183.47 56.5331 -1047.19 ENERGY: 1819600 6349.1768 12213.2587 5044.5819 248.6097 -113811.4108 1205.2864 2.3415 0.0000 35264.7474 -53483.4084 308.9678 -88748.1559 -53301.8969 308.5169 -12150.8237 20.4805 454249.0656 50.0285 50.5109 SMD 1819700 -23.2391 -3.68868 -13.6012 0 -0 54.3494 PRESSURE: 1819700 -11553 393.855 62.8089 393.855 -12656.8 21.7903 41.5519 16.9243 -13397.7 GPRESSURE: 1819700 840.092 142.008 107.554 47.8655 -2.967 -45.7813 81.0208 24.4768 -1259.46 PRESSAVG: 1819700 829.75 74.7941 67.1933 74.7941 294.989 -23.2772 45.1844 -33.116 -1149.69 GPRESSAVG: 1819700 840.113 92.3997 65.5062 91.7102 295.991 -13.7296 46.277 -34.1697 -1145.27 ENERGY: 1819700 6443.2947 12097.9974 5051.0946 243.7046 -113513.9456 1025.2187 2.4799 0.0000 35112.7482 -53537.4075 307.6361 -88650.1557 -53349.1232 307.3925 -12535.8234 -140.7782 454410.7716 -8.3154 -3.0555 SMD 1819800 -23.579 -4.39732 -13.6252 0 -0 55.9462 PRESSURE: 1819800 -11464.2 633.572 205.698 633.572 -12271.4 176.568 180.017 172.818 -13226.3 GPRESSURE: 1819800 1040.92 365.774 208.053 210.832 61.066 205.214 -9.75336 140.911 -1038.3 PRESSAVG: 1819800 949.865 16.5615 66.5115 16.5615 184.215 -1.08136 40.3711 -4.37107 -1112.95 GPRESSAVG: 1819800 948.884 6.13394 69.2906 9.174 184.54 -0.0496982 48.4358 -3.1829 -1121.55 ENERGY: 1819800 6398.4772 12290.7230 5042.5628 254.5907 -113732.0878 1036.0727 1.4681 0.0000 35237.7226 -53470.4708 308.7310 -88708.1933 -53292.5085 308.1603 -12320.6420 21.2300 453668.6939 7.0437 3.9568 SMD 1819900 -23.6943 -4.91608 -12.9166 0 -0 6.64096 PRESSURE: 1819900 -11464.3 143.076 194.454 143.076 -12043.2 -241.743 171.591 -242.156 -14075.3 GPRESSURE: 1819900 679.155 58.4017 232.444 111.256 201.547 -81.1016 302.529 -73.5597 -1607.12 PRESSAVG: 1819900 826.027 133.056 141.055 133.056 330.007 -21.7883 118.455 -29.4532 -1208.2 GPRESSAVG: 1819900 836.233 127.557 135.09 130.479 324.82 -16.9076 107.578 -36.9468 -1216.93 ENERGY: 1819900 6377.2441 12180.3676 5041.3244 259.1412 -113529.8003 999.7128 1.3618 0.0000 35119.4862 -53551.1623 307.6951 -88670.6485 -53366.3762 308.3339 -12527.5807 -242.1411 453691.4302 -17.3897 -18.6247 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1820000 -23.06 -4.80435 -12.6113 0 0 -14.6362 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1820000 -11894.4 -37.9655 21.4227 -37.9655 -12611.5 -62.3097 -6.38849 -67.9021 -13385.9 GPRESSURE: 1820000 400.8 25.4811 76.6802 63.2803 -180.743 167.957 -148.349 98.3257 -1134.2 PRESSAVG: 1820000 825.286 7.75924 134.449 7.75924 320.811 -76.954 110.053 -78.5344 -1155.1 GPRESSAVG: 1820000 812.324 19.3812 136.192 14.6857 329.51 -78.6168 116.296 -68.6093 -1148.42 TIMING: 1820000 CPU: 42361.6, 0.0233286/step Wall: 42361.6, 0.0233286/step, 27.0871 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820000 6364.9323 12210.3577 5104.7580 226.5997 -113501.4328 1018.0088 2.6629 0.0000 35008.4247 -53565.6886 306.7220 -88574.1133 -53378.0692 307.5957 -12630.5893 -304.7141 454291.2599 -3.0009 -2.1952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1820000 WRITING COORDINATES TO DCD FILE AT STEP 1820000 WRITING COORDINATES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART VELOCITIES SMD 1820100 -22.4936 -4.42377 -12.658 0 0 -11.4663 PRESSURE: 1820100 -11281.7 112.968 -215.988 112.968 -11897.8 -150.253 -239.237 -170.415 -12895.5 GPRESSURE: 1820100 1277.3 81.0884 -195.744 149.047 627.419 132.121 -108.92 65.3527 -702.907 PRESSAVG: 1820100 755.679 64.1101 131.588 64.1101 363.415 -157.043 103.351 -170.158 -1072.56 GPRESSAVG: 1820100 758.269 54.3064 131.759 62.7724 358.17 -151.306 92.3671 -172.431 -1068.16 ENERGY: 1820100 6315.2190 12169.3161 5076.2206 256.6465 -114002.9313 1464.7722 3.0194 0.0000 35129.0709 -53588.6666 307.7791 -88717.7374 -53399.5799 308.2552 -12025.0154 400.6052 453763.2783 15.5126 16.0928 SMD 1820200 -23.0202 -4.20255 -12.2574 0 0 -39.3678 PRESSURE: 1820200 -12321.7 317.379 -88.0004 317.379 -12617.7 334.592 -115.115 320.841 -13634.1 GPRESSURE: 1820200 72.1348 232.44 -150.721 272.963 -522.628 228.58 -61.9663 159.119 -1539.22 PRESSAVG: 1820200 689.246 130.63 87.9911 130.63 264.032 56.1829 63.9367 40.8864 -972.462 GPRESSAVG: 1820200 691.286 142.251 85.424 125.18 268.492 40.8519 73.7259 42.1914 -973.872 ENERGY: 1820200 6322.3112 12302.4351 5150.6472 256.4594 -113262.0131 839.7304 3.7340 0.0000 34893.8616 -53492.8343 305.7183 -88386.6958 -53315.5685 307.7567 -12857.8281 -663.2375 455664.3913 -6.3948 -4.6979 LDB: ============= START OF LOAD BALANCING ============== 42410.7 LDB: ============== END OF LOAD BALANCING =============== 42410.7 SMD 1820300 -23.8172 -4.41209 -12.3777 0 0 -31.0807 PRESSURE: 1820300 -11217.7 161.639 110.313 161.639 -11790.9 141.436 83.6827 132.15 -12960.8 GPRESSURE: 1820300 972.353 168.717 153.422 204.348 664.116 -86.8101 126.706 -23.931 -534.155 PRESSAVG: 1820300 756.829 170.504 -22.0943 170.504 286.827 -22.1604 -48.5173 -36.6852 -981.721 GPRESSAVG: 1820300 747.079 161.174 -11.05 164.257 293.392 -22.2793 -52.4305 -34.0515 -986.532 ENERGY: 1820300 6315.4450 12262.2997 5100.9745 251.9997 -113717.7797 1323.6278 4.2749 0.0000 35035.5323 -53423.6257 306.9595 -88459.1580 -53243.9427 307.6063 -11989.8092 367.4379 454814.8207 20.6447 17.9795 LDB: ============= START OF LOAD BALANCING ============== 42413 LDB: TIME 42413 LOAD: AVG 1.54053 MAX 1.60573 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.258 LDB: TIME 42413 LOAD: AVG 1.54053 MAX 1.60573 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.258 LDB: ============== END OF LOAD BALANCING =============== 42413 SMD 1820400 -23.9723 -4.5754 -12.9112 0 -0 5.91962 PRESSURE: 1820400 -11688.3 280.643 49.9147 280.643 -12111.4 -72.0227 18.8158 -69.9161 -13403.2 GPRESSURE: 1820400 767.309 186.008 232.558 326.537 373.072 -119.518 260.479 -112.203 -1067.73 PRESSAVG: 1820400 864.977 120.535 173.328 120.535 304.577 25.1953 144.559 20.3454 -1048.87 GPRESSAVG: 1820400 863.167 120.995 164.475 128.755 290.059 32.2695 143.399 19.4614 -1043.78 ENERGY: 1820400 6390.0736 12263.8966 5014.5703 257.7713 -113660.4847 1234.5402 4.4822 0.0000 34974.0270 -53521.1235 306.4207 -88495.1505 -53343.6996 308.3529 -12400.9717 24.2186 455578.7435 40.2276 36.4815 SMD 1820500 -23.633 -4.67801 -13.1588 0 -0 23.0509 PRESSURE: 1820500 -11763.3 16.2735 -92.4002 16.2735 -11907.4 -329.683 -119.826 -330.362 -13628.9 GPRESSURE: 1820500 770.85 64.5442 91.1504 52.1557 341.059 -150.999 133.349 -156.804 -1287.26 PRESSAVG: 1820500 883.176 102.549 112.775 102.549 261.257 -34.4687 82.8601 -31.3702 -1176.55 GPRESSAVG: 1820500 891.311 111.546 128.243 86.4461 269.029 -25.9565 87.6287 -34.7659 -1184.49 ENERGY: 1820500 6389.1669 12164.2919 5091.6698 240.7362 -113625.3412 1293.0575 2.8716 0.0000 34875.8261 -53567.7212 305.5603 -88443.5473 -53382.3347 307.3504 -12433.2103 -58.4517 455683.8630 -10.7067 -8.0510 SMD 1820600 -23.2875 -4.17003 -12.8601 0 -0 2.22854 PRESSURE: 1820600 -11201.9 158.747 43.0539 158.747 -12029.4 -217.731 9.67597 -219.557 -13040.3 GPRESSURE: 1820600 1061.07 84.7895 263.875 180.816 102.107 -113.327 103.967 -69.3959 -945.12 PRESSAVG: 1820600 876.544 139.813 139.313 139.813 294.542 -28.136 111.737 -32.2847 -1203.96 GPRESSAVG: 1820600 875.46 144.952 130.579 153.497 289.07 -46.4574 106.474 -27.0309 -1204.51 ENERGY: 1820600 6350.1976 12235.6709 5047.2891 260.8311 -113558.4746 1114.3011 4.9139 0.0000 34896.8467 -53648.4241 305.7445 -88545.2708 -53463.1890 307.0388 -12090.5621 72.6848 455394.6150 -10.9576 -13.3280 SMD 1820700 -23.3711 -3.69925 -12.8051 0 0 -1.66266 PRESSURE: 1820700 -11507.4 21.0852 127.611 21.0852 -12006 -447.091 106.791 -452.277 -13545 GPRESSURE: 1820700 610.749 -192.723 238.312 -61.5046 -15.2376 -288.067 236.209 -181.871 -1522.82 PRESSAVG: 1820700 892.414 -5.0666 107.652 -5.0666 156.915 -123.353 79.6897 -130.502 -1024.73 GPRESSAVG: 1820700 890.481 -26.0183 108.814 -7.46034 153.57 -110.334 72.3648 -147.556 -1025.82 ENERGY: 1820700 6267.8093 12123.7208 5076.9202 272.1305 -113108.3770 760.8380 3.5525 0.0000 34983.7628 -53619.6427 306.5060 -88603.4055 -53437.5977 306.8017 -12352.7957 -309.1016 455110.1230 8.1984 6.0787 SMD 1820800 -23.7931 -4.12569 -12.7895 0 0 -2.81196 PRESSURE: 1820800 -11179.1 66.0601 236.821 66.0601 -12028.3 -251.876 220.938 -249.533 -13221.3 GPRESSURE: 1820800 988.509 78.423 229.126 57.4711 153.594 -324.728 73.0384 -99.6897 -1088.57 PRESSAVG: 1820800 852.636 98.5975 93.9206 98.5975 211.981 -44.9886 73.1856 -46.3277 -1070.06 GPRESSAVG: 1820800 843.204 95.4797 81.8532 105.909 218.395 -53.9372 74.8452 -29.7434 -1059.3 ENERGY: 1820800 6303.0786 12145.1999 5133.2144 269.3294 -113621.1198 1082.7766 1.0699 0.0000 35088.9536 -53597.4972 307.4276 -88686.4509 -53409.1521 307.3228 -12142.9178 17.8437 453684.1074 -1.8130 0.7651 SMD 1820900 -23.6701 -4.45659 -13.0415 0 -0 14.6246 PRESSURE: 1820900 -11341.7 54.0847 295.371 54.0847 -12087.7 -236.399 279.69 -238.829 -13471.6 GPRESSURE: 1820900 961.834 75.0063 278.702 1.8557 121.805 67.6605 160.304 -48.8012 -1371.63 PRESSAVG: 1820900 959.775 12.6809 193.5 12.6809 178.55 -63.9941 177.409 -65.8816 -1114.59 GPRESSAVG: 1820900 964.533 15.2837 197.43 8.60262 181.49 -57.4414 199.534 -64.794 -1120.21 ENERGY: 1820900 6429.5944 12232.3157 5101.9626 259.1168 -113658.2069 1256.0248 2.6770 0.0000 34769.4445 -53607.0709 304.6282 -88376.5154 -53432.5268 307.0434 -12300.3337 -95.9966 454579.1502 7.9114 8.6039 SMD 1821000 -23.3517 -4.51548 -13.3124 0 -0 33.3746 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1821000 -10956.9 205.262 395.166 205.262 -12453.4 -143.193 370.077 -152.832 -13694.8 GPRESSURE: 1821000 1211.22 49.039 325.687 130.859 -46.3372 -14.4627 236.393 -31.356 -1217.2 PRESSAVG: 1821000 983.574 10.0254 201.171 10.0254 199.791 -16.6445 180.021 -24.1222 -1190.12 GPRESSAVG: 1821000 988.462 14.8884 204.118 18.4295 200.469 -15.0885 160.791 -24.4366 -1192.4 TIMING: 1821000 CPU: 42384.9, 0.0233248/step Wall: 42384.9, 0.0233248/step, 27.0762 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1821000 6299.5681 12067.4011 5073.8751 247.4239 -113641.6966 1266.9144 5.3859 0.0000 35000.9708 -53680.1574 306.6567 -88681.1282 -53495.3043 307.2751 -12368.3653 -17.4411 454966.5495 -2.2528 -1.1558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1821000 WRITING COORDINATES TO DCD FILE AT STEP 1821000 WRITING COORDINATES TO RESTART FILE AT STEP 1821000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1821000 FINISHED WRITING RESTART VELOCITIES SMD 1821100 -23.95 -4.08459 -13.3756 0 -0 37.6962 PRESSURE: 1821100 -11529.5 155.47 179.508 155.47 -12541.4 -340.246 142.363 -352.444 -13461.3 GPRESSURE: 1821100 799.667 209.787 193.264 157.742 -80.4862 -170.775 105.167 -39.1726 -1129.45 PRESSAVG: 1821100 1023 86.4484 209.419 86.4484 176.558 62.8607 179.553 54.2141 -1185.08 GPRESSAVG: 1821100 1027.91 87.3294 212.562 76.2061 177.713 50.9443 176.574 54.3267 -1189.43 ENERGY: 1821100 6346.4520 12227.1681 5104.9193 256.1728 -113661.0187 1050.6677 4.0293 0.0000 34991.4551 -53680.1545 306.5734 -88671.6096 -53494.4303 306.8059 -12510.7164 -136.7553 454381.4115 4.8270 5.3989 SMD 1821200 -24.0782 -4.03216 -13.051 0 -0 15.0746 PRESSURE: 1821200 -11167.2 62.7482 463.527 62.7482 -12793.1 -339.311 436.907 -365.06 -13554.5 GPRESSURE: 1821200 1212.79 210.104 636.613 137.198 18.3704 -78.2623 426.276 -79.4318 -1167.45 PRESSAVG: 1821200 934.865 -30.8131 170.155 -30.8131 256.088 -74.4434 140.293 -94.9551 -1170.9 GPRESSAVG: 1821200 925.66 -29.761 173.134 -26.3464 254.128 -64.9742 135.091 -102.49 -1162.54 ENERGY: 1821200 6259.0110 12123.7534 5079.1714 238.0117 -113861.2896 1329.8123 4.4066 0.0000 35108.4401 -53718.6833 307.5983 -88827.1234 -53532.3281 306.8254 -12504.9180 21.2369 453590.7061 6.6854 5.7508 SMD 1821300 -24.0621 -4.0457 -13.2449 0 -0 28.4766 PRESSURE: 1821300 -11521.2 342.292 -260.629 342.292 -12343.1 -385.649 -282.315 -404.763 -12781.3 GPRESSURE: 1821300 1046.73 104.894 -187.75 -26.6115 455.715 3.6075 -255.603 -174.592 -905.475 PRESSAVG: 1821300 819.68 75.5675 106.555 75.5675 316.393 -101.513 84.0607 -123.727 -1070.83 GPRESSAVG: 1821300 823.823 77.8039 106.654 62.2381 312.814 -100.132 100.158 -126.743 -1075.2 ENERGY: 1821300 6344.6887 12324.1425 5082.3849 247.8830 -113471.3049 1073.5794 3.5453 0.0000 34702.4455 -53692.6356 304.0412 -88395.0810 -53514.6663 306.7987 -12215.2181 198.9901 455148.7121 21.7483 20.4785 SMD 1821400 -23.8094 -4.33357 -13.5147 0 -0 47.1544 PRESSURE: 1821400 -11514.9 277.313 282.592 277.313 -12413.3 179.508 255.266 153.819 -12610.3 GPRESSURE: 1821400 1007.51 108.407 178.417 140.475 281.359 -8.02436 195.129 -31.2028 -687.739 PRESSAVG: 1821400 939.103 147.828 100.392 147.828 134.678 -73.2837 74.4865 -93.7704 -1036.83 GPRESSAVG: 1821400 935.577 148.22 105.209 154.466 127.677 -70.3706 61.0374 -88.7479 -1036.24 ENERGY: 1821400 6337.1729 12108.6593 5062.4404 239.1387 -113907.1189 1387.4180 4.4892 0.0000 35096.1580 -53671.6424 307.4907 -88767.8004 -53493.8636 306.5568 -12179.4854 200.3757 454004.8930 12.3167 9.0047 SMD 1821500 -23.7436 -4.14688 -13.8002 0 -0 66.9211 PRESSURE: 1821500 -11027.9 200.307 -38.7452 200.307 -12338.3 254.705 -54.1549 230.509 -13366.3 GPRESSURE: 1821500 939.678 48.0936 55.8079 105.009 232.865 78.9607 -25.3311 -55.9266 -927.51 PRESSAVG: 1821500 883.333 161.052 112.128 161.052 186.374 -85.0045 89.1154 -111.817 -1064.05 GPRESSAVG: 1821500 882.66 152.024 105.866 161.546 188.028 -90.7542 94.8285 -112.568 -1060.37 ENERGY: 1821500 6386.2999 12210.1973 5099.2660 246.4302 -113976.9541 1330.0679 3.3423 0.0000 35045.5435 -53655.8071 307.0473 -88701.3505 -53474.8383 307.5482 -12244.1828 81.6776 454979.7484 1.8866 3.4400 SMD 1821600 -23.6624 -4.03602 -13.3297 0 -0 34.1659 PRESSURE: 1821600 -11403.3 206.814 115.815 206.814 -12213.6 -384.891 112.54 -403.071 -12945.6 GPRESSURE: 1821600 541.421 101.211 41.1055 -27.0109 138.246 -260.739 162.055 -209.091 -822.334 PRESSAVG: 1821600 964.432 173.092 88.9593 173.092 190.071 -1.06336 80.7377 -20.6108 -1113.64 GPRESSAVG: 1821600 961.459 178.106 77.3057 166.124 191.09 1.40565 90.7334 -16.4969 -1113.95 ENERGY: 1821600 6354.2955 12284.6025 5061.8906 267.3434 -113684.8313 1013.6882 2.0444 0.0000 34962.2260 -53738.7407 306.3173 -88700.9667 -53555.9856 307.2002 -12187.5060 -47.5558 456153.6403 13.6195 12.8673 SMD 1821700 -23.6092 -3.9555 -13.2691 0 -0 29.8798 PRESSURE: 1821700 -11380.9 841.984 237.172 841.984 -11874.6 -464.544 220.651 -489.777 -12219.7 GPRESSURE: 1821700 1025.28 678.799 202.389 428.286 430.044 -272.646 15.6024 -113.464 -228.26 PRESSAVG: 1821700 790.143 189.985 84.0726 189.985 162.612 -119.076 74.7784 -142.694 -1066.09 GPRESSAVG: 1821700 796.973 190.677 104.261 191.765 167.762 -112.075 63.7019 -144.437 -1070.09 ENERGY: 1821700 6379.1728 12132.0625 5013.3141 257.4071 -114074.2457 1458.8010 2.8240 0.0000 35024.0577 -53806.6066 306.8590 -88830.6643 -53624.9537 307.0341 -11825.0243 409.0216 454701.7117 -37.7794 -35.1188 SMD 1821800 -23.3073 -4.13577 -13.0252 0 -0 12.8643 PRESSURE: 1821800 -11021.8 469.912 -28.1961 469.912 -11833.6 -439.209 -55.558 -464.639 -13117.1 GPRESSURE: 1821800 1137.71 229.285 -23.6757 256.579 611.97 -187.412 -57.2114 -261.586 -1026.22 PRESSAVG: 1821800 748.531 114.936 211.009 114.936 304.761 -83.3241 187.987 -105.756 -1114.07 GPRESSAVG: 1821800 756.965 104.549 196.692 128.46 307.252 -85.8176 190.055 -118.6 -1106.75 ENERGY: 1821800 6351.2213 12364.1785 5004.8607 255.2838 -113975.1839 1330.0967 3.0837 0.0000 34874.0648 -53792.3944 305.5449 -88666.4592 -53610.9881 306.9715 -11990.8536 241.1529 455114.7571 -20.2583 -14.1784 SMD 1821900 -23.3472 -3.80958 -13.3077 0 -0 32.4278 PRESSURE: 1821900 -11349.8 118.301 167.424 118.301 -12644.7 -324.023 139.79 -339.027 -13437.1 GPRESSURE: 1821900 762.954 174.179 161.253 73.7831 141.967 -310.831 21.2157 -201.411 -1409.88 PRESSAVG: 1821900 890.634 162.662 149.952 162.662 233.085 -77.2068 120.641 -97.6194 -1040.5 GPRESSAVG: 1821900 879.719 167.181 148.878 152.481 235.152 -81.079 116.423 -83.085 -1036.93 ENERGY: 1821900 6303.4442 12197.3306 5032.6391 246.8750 -113449.7188 1038.8655 3.0908 0.0000 34905.2937 -53722.1800 305.8185 -88627.4737 -53534.9252 306.7109 -12477.1697 -168.3183 455159.5571 27.7406 25.9811 SMD 1822000 -23.9895 -3.69347 -13.2173 0 -0 26.0775 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1822000 -11629.2 255.055 258.611 255.055 -13051.1 -431.119 235.301 -447.251 -13518.4 GPRESSURE: 1822000 970.088 247.601 269.472 173.483 59.945 -240.657 213.332 -469.077 -1303.55 PRESSAVG: 1822000 954.889 111.717 136.921 111.717 241.659 -126.641 109.42 -142.622 -1155.26 GPRESSAVG: 1822000 959.644 111.547 140.25 113.703 241.632 -129.355 115.495 -145.962 -1169.09 TIMING: 1822000 CPU: 42408.2, 0.0232176/step Wall: 42408.2, 0.0232176/step, 26.9453 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1822000 6380.8211 12186.8125 5103.3187 244.3955 -114064.3434 1322.7359 2.1522 0.0000 35138.6292 -53685.4784 307.8628 -88824.1076 -53503.1847 306.8896 -12732.8913 -91.1732 453785.7211 13.7610 10.7295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1822000 WRITING COORDINATES TO DCD FILE AT STEP 1822000 WRITING COORDINATES TO RESTART FILE AT STEP 1822000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1822000 FINISHED WRITING RESTART VELOCITIES SMD 1822100 -24.6939 -3.4976 -13.1566 0 -0 21.7911 PRESSURE: 1822100 -11055 -194.974 294.296 -194.974 -12119.9 -284.724 280.579 -302.089 -13084.8 GPRESSURE: 1822100 1230.07 -33.5496 294.736 -64.268 500.023 -181.125 306.699 -166.89 -841.409 PRESSAVG: 1822100 954.956 -32.2666 147.543 -32.2666 283.124 -61.7978 128.66 -79.7728 -1178.63 GPRESSAVG: 1822100 954.896 -24.263 143.566 -34.0658 275.771 -59.5928 128.464 -79.7797 -1178.39 ENERGY: 1822100 6201.9446 12279.7762 5082.1991 241.2456 -113833.2268 1314.0690 2.1830 0.0000 35040.3995 -53671.4098 307.0022 -88711.8093 -53484.3871 307.0828 -12086.5516 296.2274 454274.6055 19.8151 17.4264 SMD 1822200 -24.221 -4.09516 -12.6981 0 0 -10.1379 PRESSURE: 1822200 -10673.1 -238.117 120.044 -238.117 -12345.3 -381.47 107.981 -391.45 -13256.5 GPRESSURE: 1822200 1344.6 -269.527 90.6648 -54.9552 167.359 -135.615 167.647 -245.488 -1109.83 PRESSAVG: 1822200 1087.79 12.3115 255.132 12.3115 281.299 -202.506 239.909 -217.514 -1253.8 GPRESSAVG: 1822200 1080.92 5.07968 260.511 12.2521 276.829 -193.127 243.145 -219.518 -1247.15 ENERGY: 1822200 6329.2935 12259.1442 5015.2129 243.4342 -113820.0951 1270.4110 2.4339 0.0000 35021.3479 -53678.8176 306.8353 -88700.1654 -53494.4846 307.6470 -12091.6200 134.0417 455424.1829 38.4308 36.8678 SMD 1822300 -23.4619 -4.27054 -12.7035 0 0 -9.82921 PRESSURE: 1822300 -10863.3 -54.0187 155.08 -54.0187 -11809.8 -100.671 156.397 -112.796 -13620.5 GPRESSURE: 1822300 1065.85 -50.2536 55.2424 -96.7896 280.671 -115.085 290.351 -149.46 -1130.24 PRESSAVG: 1822300 930.519 -90.8686 216.104 -90.8686 288.753 -109.06 212.496 -121.117 -1251.69 GPRESSAVG: 1822300 924.764 -92.1199 212.123 -91.8296 286.26 -121.199 200.683 -119.999 -1244.46 ENERGY: 1822300 6234.4041 12251.2114 5036.4813 242.1756 -113735.2409 1264.0813 2.6176 0.0000 35042.6604 -53661.6093 307.0220 -88704.2697 -53465.9519 307.1745 -12097.8915 72.0944 455807.8079 -10.8049 -11.1458 SMD 1822400 -22.989 -4.35949 -12.3876 0 0 -31.8482 PRESSURE: 1822400 -11359.8 -133.019 597.039 -133.019 -11505.9 -449.44 581.349 -444.972 -13209 GPRESSURE: 1822400 670.223 -45.6641 396.948 -201.001 466.096 -130.669 358.18 -228.881 -1150.69 PRESSAVG: 1822400 863.282 20.412 283.474 20.412 358.742 -104.745 275.396 -109.351 -1230.64 GPRESSAVG: 1822400 873.081 37.0561 283.94 21.0168 365.474 -94.0638 275.084 -111.988 -1241.81 ENERGY: 1822400 6349.8048 12314.6101 5073.7250 241.7126 -113743.0504 1233.1068 3.0529 0.0000 34969.3143 -53557.7240 306.3794 -88527.0383 -53377.2922 307.0535 -12024.9292 -4.7893 455928.2621 -2.8729 -1.0861 SMD 1822500 -23.0482 -4.44708 -12.3254 0 0 -36.2431 PRESSURE: 1822500 -10557.1 -202.523 358.458 -202.523 -11357.2 -127.952 347.263 -127.959 -13204.2 GPRESSURE: 1822500 1213.5 -134.805 301.237 -103.062 499.64 -95.1965 360.378 -17.2335 -1088.18 PRESSAVG: 1822500 840.845 -11.0575 171.685 -11.0575 297.182 -26.0793 158.303 -25.5245 -1220.93 GPRESSAVG: 1822500 845.458 -15.7227 169.257 -4.42381 306.802 -36.2567 167.578 -22.7783 -1219.02 ENERGY: 1822500 6182.5686 12272.3646 5058.2410 231.6548 -113915.1229 1455.9628 3.4463 0.0000 35089.5604 -53621.3245 307.4329 -88710.8848 -53436.8635 307.6380 -11706.1498 208.3202 456143.1464 -27.6358 -22.2532 SMD 1822600 -23.3089 -4.36007 -12.4435 0 0 -28.1058 PRESSURE: 1822600 -11655.5 -223.596 -108.671 -223.596 -11595.1 -332.667 -115.291 -338.217 -13665.5 GPRESSURE: 1822600 719.792 59.9655 -1.98581 58.5743 369.131 -119.98 54.8118 -96.6274 -1570.42 PRESSAVG: 1822600 847.173 36.1195 212.653 36.1195 346.786 49.7981 203.537 45.5128 -1162.8 GPRESSAVG: 1822600 853.818 29.8829 218.371 31.2217 347.129 54.4361 202.668 36.7336 -1159.32 ENERGY: 1822600 6331.3732 12120.2849 5088.0334 238.6561 -113540.4742 1153.6369 1.8129 0.0000 35055.2385 -53551.4382 307.1322 -88606.6768 -53360.5776 307.5033 -12305.3872 -160.4976 456712.4788 10.3857 13.8744 SMD 1822700 -23.4979 -4.24724 -12.6392 0 0 -14.5736 PRESSURE: 1822700 -11263.7 -119.214 -207.943 -119.214 -12234.9 -472.21 -215.751 -470.876 -14073.7 GPRESSURE: 1822700 1530.5 4.88368 -189.326 32.5099 511.632 -202.429 -284.937 -428.683 -1405.09 PRESSAVG: 1822700 986.924 11.4942 -0.530465 11.4942 395.412 -76.4627 -8.49418 -78.207 -1346.23 GPRESSAVG: 1822700 991.442 4.31444 0.642874 10.3223 386.966 -82.9464 -17.407 -63.3004 -1341.89 ENERGY: 1822700 6355.8628 12168.1771 5069.3493 230.8033 -113847.2740 1426.8740 1.4363 0.0000 35158.8775 -53435.8938 308.0402 -88594.7712 -53256.9148 307.8330 -12524.0938 212.3476 454692.2475 12.0336 12.1742 SMD 1822800 -23.2542 -4.00879 -12.6448 0 0 -14.254 PRESSURE: 1822800 -11963.1 117.461 50.774 117.461 -12493.6 -153.724 37.1354 -149.111 -13365.1 GPRESSURE: 1822800 533.488 -85.8248 175.763 -13.0576 126.895 0.757939 266.791 -168.85 -1257.29 PRESSAVG: 1822800 928.639 -11.5868 36.9707 -11.5868 385.382 -109.351 25.4635 -106.98 -1316.17 GPRESSAVG: 1822800 910.77 -11.1309 27.7143 -16.1229 386.59 -99.5617 32.6654 -115.729 -1322.51 ENERGY: 1822800 6385.0404 12231.8274 5087.4994 235.5679 -113370.1695 1075.8747 2.3559 0.0000 34906.4928 -53445.5109 305.8290 -88352.0038 -53265.6258 307.8865 -12607.2868 -198.9694 454993.9728 -0.7152 -8.3833 SMD 1822900 -23.2232 -3.72454 -12.7255 0 0 -8.719 PRESSURE: 1822900 -11446.8 -50.0132 -52.7883 -50.0132 -12429.5 -410.962 -64.0444 -411.872 -13881.9 GPRESSURE: 1822900 825.756 -188.27 -5.39824 -163.722 59.6942 -147.958 -112.728 -167.302 -1465.94 PRESSAVG: 1822900 867.918 67.5201 135.035 67.5201 370.158 -49.6848 121.663 -50.2286 -1211.93 GPRESSAVG: 1822900 869.245 69.4618 133.493 61.2674 365.753 -62.2296 122.343 -50.2449 -1213.17 ENERGY: 1822900 6328.5790 12280.6810 5085.2521 269.3993 -113231.1911 871.9539 3.0521 0.0000 35009.8326 -53382.4410 306.7344 -88392.2737 -53194.8962 307.4717 -12586.0694 -193.4981 455128.2621 8.7158 7.2769 SMD 1823000 -23.2838 -4.0027 -12.8314 0 0 -1.42961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1823000 -11289.8 64.9953 175.79 64.9953 -12425.5 -426.033 164.095 -425.124 -13440.9 GPRESSURE: 1823000 881.939 63.3188 34.7112 209.706 -106.555 -111.822 265.003 -171.475 -1082.22 PRESSAVG: 1823000 852.933 -26.5514 96.5368 -26.5514 297.967 -225.414 86.4337 -225.965 -1189.19 GPRESSAVG: 1823000 855.719 -11.9809 102.658 -5.68503 298.775 -210.3 79.3829 -232.398 -1184.1 TIMING: 1823000 CPU: 42431.5, 0.0233405/step Wall: 42431.5, 0.0233405/step, 27.0814 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1823000 6438.7784 12229.4260 5041.0573 267.8037 -113620.6708 1249.0409 3.8681 0.0000 35062.4753 -53328.2212 307.1956 -88390.6964 -53142.1148 308.3424 -12385.3965 -102.2781 455646.2755 -12.7626 -9.8690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1823000 WRITING COORDINATES TO DCD FILE AT STEP 1823000 WRITING COORDINATES TO RESTART FILE AT STEP 1823000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1823000 FINISHED WRITING RESTART VELOCITIES SMD 1823100 -23.7285 -4.32279 -12.6634 0 0 -13.1716 PRESSURE: 1823100 -10875 238.94 -45.2069 238.94 -11617.1 -487.868 -52.2064 -473.775 -13282.2 GPRESSURE: 1823100 1167.53 403.77 -102.897 336.767 399.877 -230.151 -96.3578 -321.63 -1160.03 PRESSAVG: 1823100 770.487 87.7868 195.512 87.7868 377.66 -114.65 188.907 -107.215 -1099.39 GPRESSAVG: 1823100 764.05 84.4893 194.372 76.2304 375.171 -122.529 192.527 -99.495 -1094.09 ENERGY: 1823100 6333.2747 12171.2838 5062.0135 276.4922 -113771.2179 1368.5563 3.8868 0.0000 35105.3597 -53450.3509 307.5713 -88555.7106 -53268.7973 307.8087 -11924.7306 135.7919 455754.0429 16.2528 15.0437 SMD 1823200 -23.6554 -3.98478 -12.9674 0 -0 7.87972 PRESSURE: 1823200 -11233.9 -173.823 302.819 -173.823 -11504.4 -275.54 291.958 -275.638 -13336 GPRESSURE: 1823200 812.626 119.253 341.124 87.7971 635.521 64.512 257.295 -40.1476 -1203.44 PRESSAVG: 1823200 747.198 40.8737 143.945 40.8737 419.612 -142.39 137.608 -132.971 -1220.6 GPRESSAVG: 1823200 756.065 48.7367 152.594 50.635 429.91 -144.672 131.383 -135.656 -1233.6 ENERGY: 1823200 6314.9062 12295.1224 5059.5848 246.8617 -113616.8473 1243.3531 2.2885 0.0000 35091.4677 -53363.2631 307.4496 -88454.7308 -53176.3710 307.9144 -12024.7898 81.5696 455646.9647 -17.9303 -15.8748 SMD 1823300 -23.6795 -4.06446 -12.7208 0 0 -9.32282 PRESSURE: 1823300 -11594 333.748 196.895 333.748 -11698.1 -299.04 186.537 -306.126 -13003 GPRESSURE: 1823300 562.907 130.155 219.028 231.826 121.448 -375.434 310.788 -388.734 -1051.16 PRESSAVG: 1823300 741.853 83.3192 216.592 83.3192 394.829 -114.782 208.06 -116.063 -1173.08 GPRESSAVG: 1823300 746.317 65.7919 218.196 74.3483 389.623 -118.412 213.121 -98.8348 -1174.54 ENERGY: 1823300 6330.6370 12331.8023 5005.1556 251.7527 -113503.5075 1089.6025 1.9953 0.0000 35082.2846 -53410.2774 307.3692 -88492.5620 -53229.8637 308.1608 -12098.3440 -122.2698 456294.1959 -12.1316 -12.8654 SMD 1823400 -23.7871 -3.91687 -12.5767 0 0 -19.4064 PRESSURE: 1823400 -11295.3 148.895 614.05 148.895 -11446.3 436.575 612.349 431.065 -13683.8 GPRESSURE: 1823400 990.123 177.923 309.523 292.58 409.476 286.413 420.247 233.907 -1389.81 PRESSAVG: 1823400 769.638 97.5736 92.4303 97.5736 429.72 88.8173 84.5236 82.0327 -1213.07 GPRESSAVG: 1823400 771.363 100.636 96.327 95.9828 424.52 94.3573 82.1807 68.2258 -1203.1 ENERGY: 1823400 6375.2888 12237.2431 5036.3163 247.4872 -113461.6197 1251.2958 1.9758 0.0000 34965.4239 -53346.5889 306.3453 -88312.0127 -53155.1272 308.0557 -12141.8146 3.2615 456635.6624 -4.5701 -2.4074 SMD 1823500 -23.9086 -4.57346 -12.6573 0 0 -13.8746 PRESSURE: 1823500 -11622.9 38.5753 100.723 38.5753 -11614.2 46.2257 100.639 36.1834 -13716.2 GPRESSURE: 1823500 813.14 29.1702 112.385 -6.48369 545.701 -193.019 212.887 33.7648 -1453.88 PRESSAVG: 1823500 854.624 62.2471 214.991 62.2471 363.832 59.5013 216.413 50.4572 -1253.86 GPRESSAVG: 1823500 855.483 67.0884 206.968 75.1536 365.407 72.6785 207.381 43.0304 -1255 ENERGY: 1823500 6392.7255 12310.9231 5016.4453 254.5207 -113736.7044 1283.6096 2.3269 0.0000 35179.2394 -53296.9139 308.2186 -88476.1533 -53115.4709 308.2248 -12317.8038 -31.6810 455728.7037 -11.8026 -11.3687 SMD 1823600 -23.6592 -4.58134 -13.2683 0 -0 28.5099 PRESSURE: 1823600 -11504 273.79 373.594 273.79 -11476.6 107.44 371.977 99.5708 -13221 GPRESSURE: 1823600 609.011 184.699 341.971 204.153 669.595 73.6936 373.45 41.6934 -1026.68 PRESSAVG: 1823600 767.222 95.5118 183.142 95.5118 452.135 59.2058 185.07 50.8027 -1320.11 GPRESSAVG: 1823600 757.775 96.8504 179.362 87.0679 459.337 48.5776 202.759 59.885 -1325.43 ENERGY: 1823600 6395.9641 12241.7010 5062.7795 253.8319 -113408.9672 1197.7028 1.9407 0.0000 35050.6003 -53204.4468 307.0916 -88255.0471 -53025.3796 308.0747 -12067.2196 83.9771 456911.2409 -33.5845 -36.1076 SMD 1823700 -23.4387 -5.10439 -13.2699 0 -0 28.5468 PRESSURE: 1823700 -11497.4 -115.412 438.548 -115.412 -11394.6 -347.942 430.714 -354.896 -13408.1 GPRESSURE: 1823700 767.985 74.0102 326.624 60.862 556.132 -105.016 182.964 63.3109 -1096.7 PRESSAVG: 1823700 805.433 77.6003 217.864 77.6003 434.307 6.93222 214.858 -0.868593 -1218 GPRESSAVG: 1823700 804.406 73.1564 208.646 78.5054 435.242 2.91883 209.379 -7.20578 -1214.18 ENERGY: 1823700 6311.5453 12297.7799 5059.5363 245.4771 -113753.1594 1414.3076 2.5624 0.0000 35211.7022 -53210.2485 308.5030 -88421.9507 -53020.9917 308.3542 -12100.0188 75.8043 456027.4966 7.2454 8.4908 SMD 1823800 -23.3657 -5.01224 -13.3685 0 -0 35.3276 PRESSURE: 1823800 -11769.8 -294.395 322.372 -294.395 -11280 -442.441 314.781 -445.211 -13483.5 GPRESSURE: 1823800 789.092 -24.115 301.086 -75.7648 602.996 -385.053 217.747 -150.563 -1312.93 PRESSAVG: 1823800 690.426 -32.1805 234.3 -32.1805 472.919 -36.0832 225.559 -39.1166 -1200.61 GPRESSAVG: 1823800 698.585 -22.4482 238.404 -23.7698 467.977 -29.8008 220.604 -24.2764 -1199.31 ENERGY: 1823800 6311.7362 12377.0100 5064.9980 254.4760 -113276.0667 1150.5859 2.8074 0.0000 34955.2283 -53159.2249 306.2560 -88114.4532 -52967.0903 308.5447 -12177.7589 26.3847 455983.9936 -12.4231 -10.9148 SMD 1823900 -23.6153 -4.87603 -13.2397 0 -0 26.315 PRESSURE: 1823900 -11154.7 -211.73 300.01 -211.73 -12221.9 -84.8934 289.747 -85.2088 -13250.7 GPRESSURE: 1823900 944.591 -32.8365 379.938 -100.171 197.409 -85.3294 234.623 63.6426 -989.803 PRESSAVG: 1823900 764.459 -65.6877 255.862 -65.6877 326.008 4.99746 247.023 4.3376 -1162.14 GPRESSAVG: 1823900 770.573 -75.0021 259.164 -84.0055 325.805 -0.783547 243.358 7.26337 -1164.69 ENERGY: 1823900 6341.4713 12177.6004 5026.0287 245.8446 -113390.1478 1315.1123 1.7050 0.0000 35132.2257 -53150.1597 307.8067 -88282.3854 -52964.0053 307.8108 -12209.1058 50.7326 456767.8312 -23.8898 -22.7719 SMD 1824000 -24.0354 -4.16377 -13.4227 0 -0 38.9589 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1824000 -11147 -35.6809 413.851 -35.6809 -12053 -26.082 402.408 -32.228 -12994.2 GPRESSURE: 1824000 1035.35 81.0792 401.423 -67.692 608.491 223.298 241.071 42.9518 -690.543 PRESSAVG: 1824000 907.141 8.19428 262.897 8.19428 264.378 -98.5374 253.162 -100.503 -1181.48 GPRESSAVG: 1824000 895.428 9.54361 265.404 15.6516 262.789 -93.9683 263.994 -117.781 -1178.94 TIMING: 1824000 CPU: 42454.8, 0.0233346/step Wall: 42454.8, 0.0233346/step, 27.0682 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1824000 6407.5699 12228.9335 5076.7998 242.5585 -113862.0410 1583.3405 2.3126 0.0000 35208.4720 -53112.0542 308.4747 -88320.5262 -52928.7712 308.7210 -12064.7614 317.7648 456000.4309 -3.3217 -6.9063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1824000 WRITING COORDINATES TO DCD FILE AT STEP 1824000 WRITING COORDINATES TO RESTART FILE AT STEP 1824000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1824000 FINISHED WRITING RESTART VELOCITIES SMD 1824100 -23.7454 -3.53328 -13.3224 0 -0 31.9171 PRESSURE: 1824100 -11391.1 55.2581 725.102 55.2581 -12180.9 -163.764 718.968 -166.566 -13580.9 GPRESSURE: 1824100 873.178 89.9132 531.442 2.56435 409.511 63.7759 432.269 102.497 -1275.18 PRESSAVG: 1824100 926.302 8.20529 276.999 8.20529 331.261 100.352 265.629 96.5617 -1202.33 GPRESSAVG: 1824100 923.783 13.0572 271.56 2.25764 335.602 99.7001 270.013 98.221 -1207.24 ENERGY: 1824100 6393.8774 12114.6693 5041.7053 244.8476 -113455.5790 1458.8794 2.2674 0.0000 35132.7145 -53066.6181 307.8110 -88199.3326 -52878.0767 309.2969 -12384.3403 2.5019 457060.0696 18.4102 17.3804 SMD 1824200 -23.5019 -3.64079 -13.0724 0 -0 14.4761 PRESSURE: 1824200 -11036.7 357.028 124.745 357.028 -11491.1 -8.52908 125.188 -14.424 -12771.5 GPRESSURE: 1824200 1118.11 206.936 -26.5032 183.173 602.526 119.419 144.876 147.873 -545.22 PRESSAVG: 1824200 960.668 41.9601 137.285 41.9601 273.621 -17.3508 137.844 -20.8619 -1248.92 GPRESSAVG: 1824200 960.791 27.6649 135.524 43.8376 272.589 -19.198 134.354 -15.7476 -1255.15 ENERGY: 1824200 6360.5961 12235.2356 5024.2834 275.8328 -113424.4431 1341.6467 3.3471 0.0000 35111.1789 -53072.3225 307.6223 -88183.5013 -52888.1027 308.4467 -11766.4270 391.8054 457530.3747 -4.8770 -7.2573 LDB: ============= START OF LOAD BALANCING ============== 42503.9 LDB: ============== END OF LOAD BALANCING =============== 42503.9 SMD 1824300 -23.8193 -3.76607 -12.9787 0 -0 7.89799 PRESSURE: 1824300 -11472.7 -125.715 44.9068 -125.715 -12379 104.059 48.5397 98.9478 -13637.5 GPRESSURE: 1824300 654.87 -210.732 108.473 -142.636 -28.7793 172.153 -4.05335 0.239473 -1705.73 PRESSAVG: 1824300 906.54 -53.5599 204.671 -53.5599 405.478 89.1859 208.328 82.8584 -1258.34 GPRESSAVG: 1824300 904.765 -52.2262 209.399 -50.1198 397.746 83.4089 207.664 76.7349 -1248.99 ENERGY: 1824300 6401.2546 12245.6754 5061.3757 249.1802 -113531.0538 1315.5414 1.5989 0.0000 35260.6767 -52995.7508 308.9321 -88256.4276 -52813.2222 309.0793 -12496.4060 -359.8787 457853.5612 17.8914 17.8411 LDB: ============= START OF LOAD BALANCING ============== 42506.2 LDB: TIME 42506.2 LOAD: AVG 1.53519 MAX 1.591 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25468 LDB: TIME 42506.2 LOAD: AVG 1.53519 MAX 1.591 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25468 LDB: ============== END OF LOAD BALANCING =============== 42506.2 SMD 1824400 -24.2857 -4.44851 -12.8234 0 0 -2.96278 PRESSURE: 1824400 -12086.6 -135.165 409.376 -135.165 -12060 -174.091 406.075 -172.96 -13391.1 GPRESSURE: 1824400 384.812 -32.6255 311.683 -52.8819 231.15 -127.682 207.679 -148.769 -1585.32 PRESSAVG: 1824400 739.81 102.141 136.146 102.141 339.783 -2.51188 135.016 -6.35836 -1193.86 GPRESSAVG: 1824400 743.901 118.545 134.991 94.708 355.356 -6.90307 137.465 1.92438 -1201.31 ENERGY: 1824400 6361.4991 12198.6617 5115.0416 262.0417 -113549.2787 1171.7505 0.6806 0.0000 35356.1185 -53083.4851 309.7683 -88439.6035 -52898.2088 309.4255 -12512.5756 -323.1199 456404.1579 -38.0882 -34.0170 SMD 1824500 -24.1381 -4.48983 -12.4353 0 0 -29.9953 PRESSURE: 1824500 -11748.7 -156.458 -68.8676 -156.458 -11258.6 -208.885 -75.8873 -206.075 -12859.4 GPRESSURE: 1824500 468.308 -230.745 -198.702 -197.661 683.697 86.4068 31.8855 -199.309 -956.282 PRESSAVG: 1824500 832.434 4.08642 150.499 4.08642 413.952 -103.13 147.021 -101.363 -1125.8 GPRESSAVG: 1824500 835.541 -1.44877 151.104 16.7442 405.329 -94.8149 144.233 -106.179 -1124.72 ENERGY: 1824500 6406.2431 12113.1750 5110.6584 253.0024 -113679.9399 1328.8704 1.5550 0.0000 35402.0270 -53064.4087 310.1705 -88466.4356 -52881.9543 309.9472 -11955.5479 65.2408 456279.9735 40.1964 38.7160 SMD 1824600 -23.7483 -4.43085 -12.3898 0 0 -33.2223 PRESSURE: 1824600 -11173.1 -4.92707 147.689 -4.92707 -11698.1 -485.845 152.074 -481.038 -12975 GPRESSURE: 1824600 968.175 -17.784 -7.54509 -131.727 475.61 -407.812 -24.0014 -345.549 -908.085 PRESSAVG: 1824600 794.225 -46.2994 142.124 -46.2994 383.996 -57.3965 140.841 -53.0197 -1222.23 GPRESSAVG: 1824600 786.653 -42.9354 140.712 -55.8671 383.076 -57.5084 144.405 -57.0278 -1217.2 ENERGY: 1824600 6441.6654 12136.9304 5073.6179 242.6760 -113585.2659 1314.7515 2.6223 0.0000 35269.0011 -53104.0013 309.0051 -88373.0023 -52920.7624 309.0576 -11948.7211 178.5667 456139.9991 -14.6693 -15.8244 SMD 1824700 -23.4433 -4.50799 -12.3895 0 0 -33.3174 PRESSURE: 1824700 -10926.9 -198.454 320.826 -198.454 -11802.3 -116.687 322.567 -115.624 -13293.2 GPRESSURE: 1824700 965.656 -143.921 163.152 -192.631 249.232 -140.572 195.807 9.28675 -1251.18 PRESSAVG: 1824700 814.135 93.8185 162.731 93.8185 426.068 -86.3569 164.024 -84.9119 -1244.19 GPRESSAVG: 1824700 814.997 90.8956 167.37 99.9813 437.008 -95.1355 156.477 -73.3309 -1245.74 ENERGY: 1824700 6371.1128 12230.2208 5061.6599 240.0351 -113485.4146 1156.2968 1.0323 0.0000 35295.0793 -53129.9776 309.2335 -88425.0569 -52946.0618 309.6772 -12007.4719 -12.0973 456204.5752 -1.3277 2.0882 SMD 1824800 -23.4812 -4.47546 -13.0192 0 -0 10.3676 PRESSURE: 1824800 -11499.9 -4.52852 359.109 -4.52852 -11807.3 137.203 357.06 139.141 -13835.2 GPRESSURE: 1824800 729.37 -84.5303 250.037 -121.77 253.483 -70.3673 243.109 124.347 -1668.11 PRESSAVG: 1824800 814.6 61.409 163.299 61.409 431.631 -24.0511 162.101 -24.7771 -1250.98 GPRESSAVG: 1824800 821.27 52.7215 161.674 59.0982 421.285 -14.8122 167.329 -34.7266 -1251.63 ENERGY: 1824800 6400.6952 12089.0544 5119.2011 272.3234 -113224.4769 988.6787 1.8606 0.0000 35221.9225 -53130.7410 308.5926 -88352.6635 -52936.6523 308.4792 -12380.7871 -228.4200 456876.6048 -1.5834 -3.0256 SMD 1824900 -24.1068 -4.37018 -12.6583 0 0 -14.7803 PRESSURE: 1824900 -11967 140.411 230.956 140.411 -11467.2 128.285 230.78 129.157 -13799.1 GPRESSURE: 1824900 446.312 135.276 323.19 228.267 505.298 49.5594 342.772 -80.7113 -1480.93 PRESSAVG: 1824900 769.63 13.386 169.094 13.386 475.684 17.4522 169.07 21.318 -1194.87 GPRESSAVG: 1824900 772.951 15.3157 166.41 20.1731 472.475 9.67243 171.29 30.0407 -1189.77 ENERGY: 1824900 6412.4264 12283.2739 5035.8882 243.7337 -113472.6537 1230.4165 1.5599 0.0000 35227.7430 -53037.6121 308.6436 -88265.3551 -52852.2564 308.9475 -12411.1011 -176.4397 456996.5082 16.8155 18.5521 SMD 1825000 -24.4418 -4.04666 -12.5934 0 0 -19.3555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1825000 -11265 212.777 345.531 212.777 -11357 -114.512 334.669 -119.569 -13527.5 GPRESSURE: 1825000 753.606 -128.962 206.323 15.5766 614.667 -38.9754 184.313 -77.0258 -1348.44 PRESSAVG: 1825000 821.453 65.5038 154.683 65.5038 372.615 52.3177 150.756 50.8368 -1167.79 GPRESSAVG: 1825000 821.098 63.1265 160.404 64.185 370.9 64.1201 154.101 35.8101 -1167.62 TIMING: 1825000 CPU: 42478.1, 0.0232313/step Wall: 42478.1, 0.0232313/step, 26.9419 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1825000 6335.7771 12280.4260 5010.8763 252.1619 -113339.4915 1237.5425 1.6646 0.0000 35202.6907 -53018.3525 308.4241 -88221.0432 -52830.5821 309.4665 -12049.8471 6.6105 456602.2610 8.7585 8.1266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1825000 WRITING COORDINATES TO DCD FILE AT STEP 1825000 WRITING COORDINATES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART VELOCITIES SMD 1825100 -23.8413 -3.80128 -12.83 0 0 -2.98708 PRESSURE: 1825100 -11155.8 313.592 259.785 313.592 -11560.3 -30.3271 237.257 -36.5199 -13196.9 GPRESSURE: 1825100 1117.36 209.723 196.08 148.883 649.371 -108.224 192.693 20.6694 -982.266 PRESSAVG: 1825100 784.696 142.851 189.904 142.851 385.638 -16.3049 171.106 -21.0435 -1121.91 GPRESSAVG: 1825100 779.744 147.584 182.537 136.408 393.559 -19.7976 167.937 -9.95556 -1132.24 ENERGY: 1825100 6345.9788 12212.6464 5096.3435 239.9493 -113217.9146 1211.3274 2.6299 0.0000 35026.8880 -53082.1515 306.8838 -88109.0394 -52897.2498 308.8073 -11970.9818 261.4876 456344.5220 16.1424 13.6878 SMD 1825200 -23.2405 -3.87268 -12.8246 0 0 -3.4314 PRESSURE: 1825200 -11533.8 136.463 442.235 136.463 -12206.6 142.991 429.376 134.944 -13471.7 GPRESSURE: 1825200 713.397 -74.838 225.14 81.3594 207.952 74.2641 259.815 200.715 -1434.82 PRESSAVG: 1825200 813.162 67.1937 180.261 67.1937 357.837 -21.6626 162.328 -30.8786 -1101.2 GPRESSAVG: 1825200 814.068 70.73 182.471 60.8629 357.922 -18.1371 150.9 -22.5554 -1093.34 ENERGY: 1825200 6440.5147 12039.9772 5081.1866 241.1328 -113227.8208 1205.1453 1.6227 0.0000 35166.9702 -53051.2712 308.1111 -88218.2414 -52866.3374 308.8693 -12404.0438 -171.1572 457367.9324 23.2675 26.2174 SMD 1825300 -23.6259 -4.51932 -12.6583 0 0 -15.0551 PRESSURE: 1825300 -11064.3 122.29 179.592 122.29 -11520.5 -81.5185 162.237 -85.5759 -13294.4 GPRESSURE: 1825300 1037.22 140.995 204.273 -83.6626 478.524 -110.631 98.4446 83.7137 -1350.95 PRESSAVG: 1825300 770.835 157.154 71.0268 157.154 289.38 41.4408 56.598 35.8912 -1063.98 GPRESSAVG: 1825300 777.681 151.8 75.133 168.776 288.14 42.7096 59.3808 27.3955 -1068.43 ENERGY: 1825300 6396.5940 12274.1269 5029.6365 259.4799 -113327.7644 1265.6839 3.4942 0.0000 35030.7901 -53067.9590 306.9180 -88098.7491 -52882.6842 308.1969 -11959.7418 54.9319 457560.3998 -1.2543 -0.8686 SMD 1825400 -23.7862 -4.57982 -12.5391 0 0 -23.4089 PRESSURE: 1825400 -11364.8 350.294 74.1993 350.294 -11811 27.6126 59.5928 30.3056 -12987.5 GPRESSURE: 1825400 791.378 102.26 121.824 235.213 270.023 -37.4112 75.2664 183.818 -845.572 PRESSAVG: 1825400 838.365 52.1099 147.663 52.1099 363.227 37.4084 132.869 38.2648 -1228.97 GPRESSAVG: 1825400 832.509 53.7221 145.5 41.7351 358.246 39.5387 144.479 34.5403 -1229.37 ENERGY: 1825400 6314.0822 12199.1479 5038.0513 262.2333 -113421.5377 1368.7077 2.7621 0.0000 35269.7310 -52966.8222 309.0114 -88236.5532 -52784.6596 308.2271 -12054.4351 71.9429 457669.3487 -9.1258 -12.8726 SMD 1825500 -24.079 -4.73056 -12.7217 0 0 -10.7903 PRESSURE: 1825500 -11529.9 273.03 271.843 273.03 -11506 10.9098 247.443 10.2531 -13499.8 GPRESSURE: 1825500 697.213 74.7371 123.121 -114.308 557.187 46.4143 285.657 60.2468 -1109.18 PRESSAVG: 1825500 788.452 77.6045 109.813 77.6045 436.971 -57.8029 92.7135 -55.7398 -1187.74 GPRESSAVG: 1825500 782.04 82.1663 112.749 90.3153 437.198 -66.0872 88.933 -40.6957 -1189.89 ENERGY: 1825500 6428.2872 12263.9817 5006.0631 252.1813 -113457.4188 1483.1011 2.5767 0.0000 35130.1838 -52891.0439 307.7888 -88021.2277 -52709.0592 309.3915 -12178.5605 48.4052 457198.9288 12.5612 9.7818 SMD 1825600 -23.7446 -4.74165 -13.1627 0 -0 19.7809 PRESSURE: 1825600 -11434.1 -0.160484 396.876 -0.160484 -11422 -43.3783 381.587 -55.8168 -13591.3 GPRESSURE: 1825600 611.814 -70.3901 336.978 -46.171 512.028 107.393 279.269 30.5423 -1262.3 PRESSAVG: 1825600 726.207 79.0593 132.446 79.0593 489.401 6.37099 111.049 2.86493 -1237.06 GPRESSAVG: 1825600 729.826 75.0234 126.02 70.8945 482.619 11.83 108.851 -3.68295 -1230.47 ENERGY: 1825600 6369.6259 12395.5365 4975.4786 256.2569 -113301.2355 1244.3945 2.3887 0.0000 35204.0998 -52853.4546 308.4364 -88057.5544 -52664.0500 308.8296 -12149.1390 -46.1534 457091.2593 -7.1498 -6.0088 SMD 1825700 -23.5822 -5.01294 -13.1493 0 -0 18.778 PRESSURE: 1825700 -11229.9 21.8662 246.793 21.8662 -11273.6 -387.841 248.74 -410.832 -12770.9 GPRESSURE: 1825700 757.646 -28.3423 95.6895 185.294 765.425 -181.559 120.467 -52.953 -528.29 PRESSAVG: 1825700 793.215 19.7363 182.506 19.7363 334.363 -41.7422 177.835 -60.047 -1174.37 GPRESSAVG: 1825700 790.38 3.96367 191.506 20.6501 346.263 -37.1949 176.343 -65.564 -1177.88 ENERGY: 1825700 6354.9157 12186.7155 5030.7456 243.2440 -113396.1147 1520.6408 2.9714 0.0000 35275.5465 -52781.3353 309.0624 -88056.8817 -52590.9718 309.2118 -11758.1410 331.5938 457154.7855 -15.5963 -13.7442 SMD 1825800 -23.5748 -4.79305 -13.1572 0 -0 19.2597 PRESSURE: 1825800 -11977.7 163.432 181.351 163.432 -11520.5 -307.879 189.661 -336.833 -13518.4 GPRESSURE: 1825800 226.541 184.784 59.073 225.552 240.448 -62.1505 253.181 -36.0845 -1254.4 PRESSAVG: 1825800 691.77 -17.1221 115.873 -17.1221 428.049 -70.8315 119.672 -96.4405 -1184.79 GPRESSAVG: 1825800 697.55 2.98675 112.799 -9.2069 429.518 -77.1805 129.432 -88.3095 -1183.53 ENERGY: 1825800 6380.7738 12405.3207 5020.8998 245.2273 -113059.1091 1047.8032 3.2911 0.0000 35100.5597 -52855.2336 307.5293 -87955.7933 -52677.8861 309.4577 -12338.8638 -262.4702 458545.2028 -21.6562 -18.8205 SMD 1825900 -23.5339 -4.62315 -12.4592 0 0 -29.3093 PRESSURE: 1825900 -10959 120.509 -28.4174 120.509 -11471.8 -193.616 -26.7524 -226.744 -13174.6 GPRESSURE: 1825900 1305.22 133.269 22.5099 -27.1752 715.597 17.8077 59.2665 30.746 -907.368 PRESSAVG: 1825900 774.534 -11.4619 112.024 -11.4619 431.514 -79.1084 115.355 -106.943 -1127.49 GPRESSAVG: 1825900 787.146 -25.3297 113.637 -15.446 429.217 -73.9885 105.854 -123.397 -1130.47 ENERGY: 1825900 6377.8169 12301.5609 5005.9321 267.1450 -113536.3570 1491.4919 3.8117 0.0000 35230.3451 -52858.2533 308.6664 -88088.5984 -52673.8606 309.6729 -11868.4536 371.1501 456835.0604 26.1862 28.6309 SMD 1826000 -23.7076 -4.13278 -12.4656 0 0 -28.9344 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1826000 -11764.8 190.846 62.2698 190.846 -12422.9 417.172 56.3703 402.231 -13510.2 GPRESSURE: 1826000 571.28 -1.92582 156.766 97.5459 -182.751 223.331 122.573 388.233 -1547.35 PRESSAVG: 1826000 828.821 -0.180714 99.0578 -0.180714 238.295 16.7042 97.9114 -10.006 -1079.49 GPRESSAVG: 1826000 813.738 2.47703 90.1291 -2.71012 241.858 6.86001 98.0551 -12.6858 -1078.83 TIMING: 1826000 CPU: 42501.4, 0.0233784/step Wall: 42501.4, 0.0233784/step, 27.106 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1826000 6362.0596 12281.3818 5039.7772 243.2160 -112944.4442 1027.6796 2.3981 0.0000 35079.9031 -52908.0287 307.3483 -87987.9319 -52726.0042 308.7272 -12565.9677 -386.2745 458518.1483 -4.1230 -7.7464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1826000 WRITING COORDINATES TO DCD FILE AT STEP 1826000 WRITING COORDINATES TO RESTART FILE AT STEP 1826000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1826000 FINISHED WRITING RESTART VELOCITIES SMD 1826100 -23.6295 -4.01992 -12.371 0 0 -35.5754 PRESSURE: 1826100 -12288.4 300.241 -35.028 300.241 -12011.4 -376.533 -55.2752 -391.543 -12846.1 GPRESSURE: 1826100 132.861 131.828 -13.2821 89.7232 407.009 -352.312 44.0196 -89.1428 -1044.62 PRESSAVG: 1826100 595.432 -34.4451 47.397 -34.4451 331.702 92.3284 36.3581 75.6604 -947.23 GPRESSAVG: 1826100 592.103 -24.967 52.6479 -42.8094 330.799 85.0018 41.4397 96.7181 -947.416 ENERGY: 1826100 6390.7556 12132.7337 4990.9106 250.9342 -113501.4571 1353.5088 3.8599 0.0000 35430.1812 -52948.5731 310.4172 -88378.7543 -52758.7562 308.7372 -12381.9336 -168.2500 457301.8354 -6.6988 -8.1716 SMD 1826200 -23.1918 -4.06796 -12.7541 0 0 -9.02365 PRESSURE: 1826200 -10858.9 96.0462 -40.5952 96.0462 -12102.6 214.095 -59.7148 193.919 -12530.2 GPRESSURE: 1826200 1252.45 -161.432 -7.40304 55.9842 429.837 133.06 67.7665 114.632 -533.967 PRESSAVG: 1826200 721.852 -80.3451 90.796 -80.3451 306.891 -7.15938 71.5468 -24.7962 -1061.99 GPRESSAVG: 1826200 723.419 -81.6318 78.7783 -74.542 297.107 -5.71873 75.2531 -36.385 -1067.17 ENERGY: 1826200 6280.1328 12349.7992 5036.7513 269.3355 -113522.2406 1467.0711 4.0940 0.0000 35182.9032 -52932.1534 308.2507 -88115.0566 -52745.2581 309.2064 -11830.5623 382.7740 457153.3856 -11.0807 -15.5484 SMD 1826300 -22.8266 -4.51605 -12.8468 0 0 -2.65391 PRESSURE: 1826300 -11588.6 41.364 -202.552 41.364 -12019.1 -36.1236 -232.099 -56.9059 -13044.3 GPRESSURE: 1826300 468.801 -178.134 -122.189 -49.9431 195.075 -125.411 -222.748 -82.2794 -1075.96 PRESSAVG: 1826300 727.108 0.0116749 56.8073 0.0116749 269.903 79.9154 34.172 58.2035 -1041.41 GPRESSAVG: 1826300 728.598 -3.7419 73.8524 0.471508 275.882 91.4688 33.5914 60.2924 -1038.67 ENERGY: 1826300 6406.7354 12262.3263 4979.2891 242.3991 -112877.5755 945.4387 4.5846 0.0000 35212.2771 -52824.5251 308.5081 -88036.8022 -52629.5354 309.2224 -12217.3608 -137.3597 458516.2081 -14.7986 -11.3980 SMD 1826400 -23.235 -4.67603 -12.2209 0 0 -46.2083 PRESSURE: 1826400 -11226.7 284.511 21.1347 284.511 -11680.1 98.1175 -1.6454 79.7888 -12936.6 GPRESSURE: 1826400 750.103 -47.2125 201.379 108.306 221.263 83.0756 157.864 11.1039 -1015.55 PRESSAVG: 1826400 672.618 -0.834434 93.034 -0.834434 330.587 49.2341 64.3801 33.4184 -973.805 GPRESSAVG: 1826400 665.91 -3.12542 86.9577 0.793951 332.703 49.1952 67.4772 30.3619 -968.142 ENERGY: 1826400 6400.6604 12299.8449 5027.6067 250.3092 -113194.2502 1228.3330 3.5515 0.0000 35142.3561 -52841.5885 307.8955 -87983.9446 -52651.4747 308.3975 -11947.7994 -14.7266 456985.6788 9.7999 10.1569 SMD 1826500 -23.09 -4.54138 -11.9569 0 0 -64.6257 PRESSURE: 1826500 -11399.6 225.748 182.377 225.748 -12124.8 -377.542 156.954 -409.107 -12906.1 GPRESSURE: 1826500 1101.94 25.1633 362.71 30.7375 159.386 -363.235 178.556 -297.748 -1018.27 PRESSAVG: 1826500 763.539 -28.7178 175.337 -28.7178 249.885 -18.7832 150.649 -46.7041 -980.247 GPRESSAVG: 1826500 779.499 -28.6638 178.683 -28.7623 248.2 -27.1948 136.482 -42.5612 -975.02 ENERGY: 1826500 6367.4464 12232.9753 5015.3038 247.4212 -113285.7501 1123.8401 5.4106 0.0000 35432.9711 -52860.3816 310.4417 -88293.3527 -52677.6484 309.3751 -12143.4710 81.0193 456196.7674 11.0588 17.5597 SMD 1826600 -22.654 -4.48936 -12.1067 0 0 -54.281 PRESSURE: 1826600 -11835.5 133.971 -63.661 133.971 -12059.9 -90.6379 -73.9381 -121.504 -13068.8 GPRESSURE: 1826600 421.662 129.77 -84.6433 135.93 396.016 -36.711 -54.2538 -80.1379 -1196.92 PRESSAVG: 1826600 776.79 -70.6111 29.6314 -70.6111 303.691 -73.8125 12.9078 -106.709 -1114.7 GPRESSAVG: 1826600 773.139 -60.3045 21.7067 -56.4669 304.068 -70.355 13.7098 -105.074 -1129.86 ENERGY: 1826600 6444.1786 12238.6879 5047.7191 239.3184 -113013.3469 1045.8915 4.3494 0.0000 35067.1211 -52926.0808 307.2363 -87993.2019 -52742.0526 309.6160 -12321.3990 -126.4134 457140.6405 -11.4065 -17.5503 SMD 1826700 -22.6957 -4.38794 -12.4689 0 0 -29.1906 PRESSURE: 1826700 -11785.3 -197.022 -9.37066 -197.022 -11371.4 -354.517 -13.4113 -372.632 -12745 GPRESSURE: 1826700 622.512 -84.2971 62.3064 -238.021 566.128 -139.488 191.207 -366.623 -520.477 PRESSAVG: 1826700 633.513 77.0749 100.578 77.0749 327.583 -58.9138 89.725 -85.432 -993.102 GPRESSAVG: 1826700 632.645 68.3942 109.23 66.1906 318.841 -52.9766 96.1942 -80.9072 -988.802 ENERGY: 1826700 6381.9893 12324.4746 5031.4631 251.5883 -113506.1779 1410.2745 4.0834 0.0000 35242.8354 -52859.4693 308.7758 -88102.3047 -52677.1703 309.2902 -11967.2239 222.7206 456331.3750 -10.6686 -12.4386 SMD 1826800 -23.0691 -5.03017 -12.4521 0 0 -30.4231 PRESSURE: 1826800 -11212.3 54.3317 -283.077 54.3317 -11986.2 -41.7771 -294.172 -64.9017 -13510.3 GPRESSURE: 1826800 739.156 275.038 -147.244 -27.4514 -96.0298 42.2625 -134.271 -29.9553 -1581.79 PRESSAVG: 1826800 741.71 -25.0747 10.5827 -25.0747 394.84 -111.884 1.9627 -131.09 -1071.45 GPRESSAVG: 1826800 731.796 -29.4399 19.5023 -22.7857 396.861 -115.471 -8.00834 -133.204 -1068.02 ENERGY: 1826800 6397.6336 12392.4606 5002.5659 240.9363 -113248.4788 1003.8606 2.9782 0.0000 35317.6950 -52890.3485 309.4317 -88208.0435 -52705.7595 309.4630 -12236.2671 -312.8874 456535.2406 21.6992 20.2131 SMD 1826900 -23.2983 -4.92205 -12.7371 0 0 -10.6905 PRESSURE: 1826900 -11039.4 -29.5777 1.48123 -29.5777 -11108.6 -259.49 -9.553 -291.749 -13044.9 GPRESSURE: 1826900 1188.22 72.3768 48.4315 -45.3839 628.623 -244.146 -26.9181 -177.476 -1009.25 PRESSAVG: 1826900 694.482 17.0927 16.2997 17.0927 328.002 -64.9294 4.95983 -91.792 -1165.9 GPRESSAVG: 1826900 702.779 20.9538 1.59732 16.5319 333.414 -56.3284 13.5236 -92.5416 -1170.18 ENERGY: 1826900 6408.5741 12314.4947 5090.5684 237.6429 -113422.3603 1273.8009 3.6631 0.0000 35226.9046 -52866.7117 308.6362 -88093.6163 -52684.6990 309.6370 -11730.9765 269.1992 455240.7188 -47.8048 -44.6610 SMD 1827000 -23.5228 -5.01684 -12.0953 0 0 -55.3526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1827000 -11566.1 -150.224 247.556 -150.224 -11665.2 -151.144 245.778 -186.122 -13085.5 GPRESSURE: 1827000 729.227 73.5481 222.066 -327.262 441.932 -55.2299 145.342 -99.9099 -1176.63 PRESSAVG: 1827000 799.522 4.74026 17.1306 4.74026 334.138 -60.8578 6.86797 -95.292 -1088.9 GPRESSAVG: 1827000 803.8 14.0637 24.0795 6.14322 340.102 -68.1238 4.44725 -97.0084 -1087.68 TIMING: 1827000 CPU: 42524.9, 0.023437/step Wall: 42524.9, 0.023437/step, 27.1674 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1827000 6488.3395 12338.4944 5104.7239 248.3442 -113345.5942 1186.4335 4.1232 0.0000 35157.4580 -52817.6775 308.0278 -87975.1355 -52631.5735 310.5301 -12105.6043 -1.8247 456313.3109 14.9203 18.7390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1827000 WRITING COORDINATES TO DCD FILE AT STEP 1827000 WRITING COORDINATES TO RESTART FILE AT STEP 1827000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1827000 FINISHED WRITING RESTART VELOCITIES SMD 1827100 -23.1532 -4.74446 -11.772 0 0 -77.8884 PRESSURE: 1827100 -11588.8 45.4126 296.001 45.4126 -12044.4 89.3514 285.43 66.4603 -13145.6 GPRESSURE: 1827100 723.954 13.8963 83.7218 102.018 266.131 2.39403 297.383 194.744 -1189.98 PRESSAVG: 1827100 778.565 6.52537 113.805 6.52537 214.681 -87.2694 109.535 -116.076 -1132.56 GPRESSAVG: 1827100 782.774 -2.98652 108.508 4.51163 212.545 -92.4346 106.261 -114.697 -1132.11 ENERGY: 1827100 6391.6050 12375.4435 5029.9180 259.4314 -113308.2574 1178.8139 2.4155 0.0000 35250.5911 -52820.0390 308.8438 -88070.6301 -52631.7339 309.8979 -12259.5647 -66.6312 456553.1090 -46.4382 -45.5970 SMD 1827200 -22.6841 -4.70785 -11.8115 0 0 -75.2114 PRESSURE: 1827200 -11234.7 -136.409 345.716 -136.409 -11815.3 -109.493 325.525 -131.379 -13251.1 GPRESSURE: 1827200 1114.47 -87.3939 208.075 -99.0695 587.798 -16.924 188.918 -112.389 -952.994 PRESSAVG: 1827200 870.9 -5.16144 201.25 -5.16144 266.244 -23.7404 184.913 -48.0052 -1074.19 GPRESSAVG: 1827200 863.862 7.22099 199.283 -10.7014 266.833 -19.6238 185.239 -49.0958 -1071.39 ENERGY: 1827200 6482.6623 12304.5751 5029.4624 248.9994 -113240.1312 942.1378 4.1853 0.0000 35350.5717 -52877.5371 309.7197 -88228.1088 -52691.3692 309.3803 -12100.3692 249.7596 454802.4746 20.9856 19.7687 SMD 1827300 -22.9326 -4.56891 -11.8498 0 0 -72.621 PRESSURE: 1827300 -11509.8 -33.303 -221.159 -33.303 -12141.6 -461.625 -239.711 -481.372 -13028.1 GPRESSURE: 1827300 963.356 -225.626 -380.372 -281.563 220.43 -87.6556 -212.265 -320.543 -984.794 PRESSAVG: 1827300 830.079 -23.2543 38.5475 -23.2543 416.951 -80.6343 21.1091 -101.586 -1243.95 GPRESSAVG: 1827300 828.846 -41.0272 44.8553 -19.3448 419.581 -73.0917 23.7994 -106.086 -1248.22 ENERGY: 1827300 6402.3749 12384.6970 5060.8700 234.8916 -113214.3665 1107.3283 4.0284 0.0000 35157.3116 -52862.8647 308.0265 -88020.1763 -52674.5548 309.4957 -12226.4659 66.3306 455923.2733 1.0270 0.0707 SMD 1827400 -23.206 -4.38604 -12.3547 0 0 -37.612 PRESSURE: 1827400 -11541.9 159.745 281.307 159.745 -11816.3 -258.688 264.497 -274.127 -13333.1 GPRESSURE: 1827400 710.954 22.6264 39.5449 26.8243 247.079 -190.008 7.49998 -148.193 -1266.19 PRESSAVG: 1827400 799.166 -12.1432 98.7225 -12.1432 347.635 -42.5974 78.0631 -61.2728 -1121.17 GPRESSAVG: 1827400 803.947 -6.89816 90.0818 -18.2796 346.704 -44.6313 71.078 -52.2614 -1125.07 ENERGY: 1827400 6384.0292 12302.3996 5013.4505 251.9409 -112917.0573 1059.7195 2.6933 0.0000 35017.7572 -52885.0670 306.8038 -87902.8242 -52700.1754 309.0549 -12230.4162 -102.7202 456934.9652 8.5450 8.5279 SMD 1827500 -22.917 -4.45263 -12.8246 0 0 -5.02785 PRESSURE: 1827500 -11562.4 -222.618 62.8413 -222.618 -11681.9 38.8539 45.5414 27.1001 -13628.1 GPRESSURE: 1827500 767.179 -88.2919 31.5352 -164.7 451.216 58.123 160.537 74.9364 -1256.22 PRESSAVG: 1827500 750.491 11.6803 151.795 11.6803 370.252 -73.9655 134.99 -87.0814 -1132.36 GPRESSAVG: 1827500 741.626 13.8741 152.565 15.6549 369.354 -81.2205 144.288 -90.2473 -1119.98 ENERGY: 1827500 6377.9109 12261.0432 5013.4111 252.6623 -113415.5284 1335.9338 1.7124 0.0000 35355.8901 -52816.9646 309.7663 -88172.8547 -52629.4969 309.7685 -12290.8271 -12.6078 456781.2438 -3.8719 -2.9989 SMD 1827600 -22.9132 -4.47965 -12.5154 0 0 -26.5828 PRESSURE: 1827600 -11338.8 491.626 221.198 491.626 -11889.8 -472.737 210.729 -487.085 -13895.3 GPRESSURE: 1827600 844.021 303.154 224.999 179.45 483.133 -277.064 241.118 -321.977 -1480.6 PRESSAVG: 1827600 742.084 99.9294 94.1276 99.9294 458.946 -69.9669 80.1121 -81.2361 -1229.54 GPRESSAVG: 1827600 739.06 101.342 101.092 92.8023 451.488 -65.023 79.8291 -89.0112 -1237.41 ENERGY: 1827600 6448.3960 12228.1310 4981.4767 247.0562 -113533.6132 1460.0210 2.3579 0.0000 35386.2424 -52779.9319 310.0322 -88166.1744 -52594.1989 310.1898 -12374.6231 -51.1469 456484.9504 -9.5029 -15.6203 SMD 1827700 -23.2376 -4.54188 -12.5678 0 0 -23.0122 PRESSURE: 1827700 -11730.6 520.646 -105.601 520.646 -11994.3 177.21 -113.395 161.667 -13055.4 GPRESSURE: 1827700 467.95 275.311 -59.1366 322.703 -8.82448 236.056 47.18 151.341 -901.377 PRESSAVG: 1827700 761.325 103.058 159.229 103.058 404.996 -51.6043 151.822 -67.3507 -1090.46 GPRESSAVG: 1827700 764.764 110.066 148.372 110.507 413.383 -52.1894 144.942 -57.9254 -1097.77 ENERGY: 1827700 6256.6061 12204.9893 5025.8989 243.4840 -113096.7052 1231.7274 2.2601 0.0000 35364.1189 -52767.6207 309.8384 -88131.7396 -52578.3247 309.6251 -12260.1103 -147.4174 457661.4369 25.2872 26.7926 SMD 1827800 -23.0194 -4.64543 -12.2483 0 0 -45.2771 PRESSURE: 1827800 -10902.4 80.0073 -131.127 80.0073 -11636.5 150.082 -154.888 140.463 -12906.1 GPRESSURE: 1827800 1271.81 -18.1619 -53.45 77.2949 689.946 76.1475 -104.613 70.0853 -769.223 PRESSAVG: 1827800 822.06 129.188 88.8135 129.188 349.422 -74.8598 72.7555 -89.109 -1159.94 GPRESSAVG: 1827800 822.553 126.524 83.9803 138.771 349.055 -59.8233 77.7598 -98.126 -1149.75 ENERGY: 1827800 6379.4376 12242.2113 5020.8392 239.3205 -113642.7527 1493.3533 2.0679 0.0000 35454.6273 -52810.8956 310.6314 -88265.5229 -52622.6450 309.9977 -11815.0102 397.5105 454851.9153 3.8487 7.2872 SMD 1827900 -23.1441 -4.50258 -12.1288 0 0 -53.6514 PRESSURE: 1827900 -11551.9 237.362 -180.771 237.362 -12055.5 -100.461 -195.922 -105.917 -13491.4 GPRESSURE: 1827900 571.467 257.747 -64.0453 323.48 433.019 -4.1836 195.047 -37.4152 -1309.22 PRESSAVG: 1827900 882.967 84.2462 95.6134 84.2462 273.155 -23.2587 76.4361 -28.6606 -1230.29 GPRESSAVG: 1827900 880.032 80.0444 107.113 66.5636 279.905 -33.2631 83.7551 -31.6439 -1233.96 ENERGY: 1827900 6417.3672 12222.2882 5031.6047 238.5887 -113422.3272 1295.3779 1.4594 0.0000 35426.2158 -52789.4254 310.3825 -88215.6412 -52606.6357 310.0952 -12366.2770 -101.5781 455428.7697 -24.7222 -24.6744 SMD 1828000 -23.5383 -3.97837 -12.1479 0 0 -52.3961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1828000 -11289.3 -39.1046 -22.6507 -39.1046 -11904.3 -402.932 -42.1279 -408.736 -13401.7 GPRESSURE: 1828000 641.631 -213.222 253.499 -136.812 250.137 -324.5 113.187 -56.8246 -1323.21 PRESSAVG: 1828000 804.6 88.3021 57.1818 88.3021 339.044 41.4931 38.6725 36.4928 -1185.11 GPRESSAVG: 1828000 808.11 94.9486 64.9462 91.8981 337.803 37.1075 33.0778 49.2908 -1183.67 TIMING: 1828000 CPU: 42548.3, 0.0233704/step Wall: 42548.3, 0.0233704/step, 27.0837 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1828000 6382.5127 12266.3435 5025.1704 247.0955 -113030.1327 1135.4801 2.8585 0.0000 35240.9075 -52729.7644 308.7589 -87970.6719 -52547.0285 310.4116 -12198.4096 -143.8124 456004.7914 -13.8228 -12.5866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1828000 WRITING COORDINATES TO DCD FILE AT STEP 1828000 WRITING COORDINATES TO RESTART FILE AT STEP 1828000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1828000 FINISHED WRITING RESTART VELOCITIES SMD 1828100 -23.8961 -3.71548 -12.6103 0 0 -20.3363 PRESSURE: 1828100 -10378.8 266.734 206.19 266.734 -11700.5 -145.673 181.323 -152.822 -12622.5 GPRESSURE: 1828100 1561.05 -63.3042 176.115 80.2847 749.798 -39.1711 254.161 26.6344 -719.947 PRESSAVG: 1828100 824.608 65.8212 124.609 65.8212 337.951 50.9781 103.676 48.5658 -1072.2 GPRESSAVG: 1828100 826.11 66.5066 115.484 61.8415 335 48.4184 100.152 55.2057 -1071.55 ENERGY: 1828100 6342.5114 12179.8662 5004.0665 264.5543 -113216.4007 1473.6462 2.2997 0.0000 35324.8935 -52624.5628 309.4947 -87949.4563 -52440.2900 310.4627 -11567.2321 530.3004 456296.0790 30.1210 29.8547 SMD 1828200 -24.2064 -4.31631 -12.6257 0 0 -19.3335 PRESSURE: 1828200 -11455.5 352.557 212.608 352.557 -13018.3 -166.823 194.506 -169.055 -13242.1 GPRESSURE: 1828200 734.833 323.921 328.52 274.534 -153.935 -61.5949 314.442 -67.0195 -1211.4 PRESSAVG: 1828200 901.952 7.55783 76.2733 7.55783 104.185 -59.6121 55.0915 -67.3689 -1006.27 GPRESSAVG: 1828200 899.341 3.03668 72.0967 13.6461 107.256 -49.4767 53.7823 -85.8674 -1009.18 ENERGY: 1828200 6366.0042 12283.4557 5037.0954 257.6259 -113175.2898 1242.7692 1.7585 0.0000 35312.3622 -52674.2188 309.3850 -87986.5810 -52486.8810 309.9205 -12571.9895 -210.1689 457144.8353 -0.0451 -0.8598 LDB: ============= START OF LOAD BALANCING ============== 42597.3 LDB: ============== END OF LOAD BALANCING =============== 42597.3 SMD 1828300 -24.1094 -4.26601 -12.6249 0 0 -19.4589 PRESSURE: 1828300 -11333.5 94.8049 -255.116 94.8049 -11991.6 253.841 -273.48 264.849 -12772.1 GPRESSURE: 1828300 864.363 309.883 -44.8942 213.598 526.368 242.15 -58.3651 184.337 -710.536 PRESSAVG: 1828300 813.51 53.3075 53.5218 53.3075 233.007 1.84307 34.8172 8.33982 -1034.2 GPRESSAVG: 1828300 807.167 60.6175 69.5147 53.0642 227.199 -20.7564 31.0596 28.816 -1037.14 ENERGY: 1828300 6270.4694 12294.9871 5011.7607 245.7869 -113233.0407 1228.6236 1.8474 0.0000 35533.7337 -52645.8319 311.3245 -88179.5657 -52455.3176 309.9585 -12032.3893 226.7316 455969.7373 4.1039 -0.9241 LDB: ============= START OF LOAD BALANCING ============== 42599.7 LDB: TIME 42599.7 LOAD: AVG 1.53314 MAX 1.58986 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25224 LDB: TIME 42599.7 LOAD: AVG 1.53314 MAX 1.58986 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25224 LDB: ============== END OF LOAD BALANCING =============== 42599.7 SMD 1828400 -23.6171 -4.40855 -12.3497 0 0 -38.6534 PRESSURE: 1828400 -11021.4 -313.541 -33.9467 -313.541 -12377 -58.8914 -47.9891 -59.2211 -13087.3 GPRESSURE: 1828400 737.237 -144.987 36.3744 46.4785 -93.8147 34.8445 50.8544 11.1275 -1179.08 PRESSAVG: 1828400 801.691 -28.5505 -7.39979 -28.5505 231.347 -20.5822 -20.4304 -17.7012 -986.858 GPRESSAVG: 1828400 805.723 -31.0574 -20.9016 -26.083 226.415 -1.87596 -23.1714 -32.9845 -984.182 ENERGY: 1828400 6314.6531 12331.8312 5058.5262 263.4268 -113202.5166 1090.4237 1.1525 0.0000 35471.7049 -52670.7983 310.7810 -88142.5032 -52486.7388 310.3581 -12161.9002 -178.5523 456568.1814 15.3934 15.9854 SMD 1828500 -23.2511 -4.41418 -12.6712 0 0 -16.3818 PRESSURE: 1828500 -11650.2 -83.9197 112.035 -83.9197 -11980.1 -63.8649 95.1684 -64.5506 -13299.9 GPRESSURE: 1828500 551.849 -144.082 223.459 69.4609 169.409 98.8504 176.632 77.1869 -1530.3 PRESSAVG: 1828500 806.088 -52.1557 -54.098 -52.1557 355.292 -24.9573 -69.3936 -27.6211 -1199.82 GPRESSAVG: 1828500 808.31 -59.3307 -51.1636 -54.9101 352.529 -25.5112 -61.7733 -25.0585 -1191.16 ENERGY: 1828500 6389.6297 12292.4013 5070.1586 236.7823 -113154.3013 1092.2380 1.6942 0.0000 35493.1883 -52578.2089 310.9692 -88071.3972 -52391.1794 310.4578 -12310.0718 -269.6824 456289.8735 -12.8139 -10.1070 SMD 1828600 -23.1074 -5.17567 -12.4749 0 0 -30.0892 PRESSURE: 1828600 -10835.7 109.937 -15.4243 109.937 -11852 24.4053 -32.8093 21.2115 -12741.4 GPRESSURE: 1828600 1229.58 99.5371 68.5223 302.04 544.22 126.575 -38.6667 27.6992 -858.406 PRESSAVG: 1828600 779.803 95.0098 120.272 95.0098 355.944 71.3261 106.306 71.1414 -1065.7 GPRESSAVG: 1828600 782.405 102.524 121.328 86.268 363.641 67.3996 100.634 67.6337 -1068.03 ENERGY: 1828600 6328.0467 12218.8350 5041.9867 257.9934 -113405.9694 1428.1060 2.0733 0.0000 35534.8608 -52594.0674 311.3344 -88128.9282 -52412.5609 311.2233 -11809.7103 305.1323 455914.0655 23.3477 26.0061 SMD 1828700 -22.9816 -4.8839 -12.5218 0 0 -26.9046 PRESSURE: 1828700 -11977.4 -335.702 56.2551 -335.702 -12122 354.841 45.7539 356.287 -13320.4 GPRESSURE: 1828700 365.896 -220.195 128.111 -269.01 254.473 253.556 -45.3384 197.452 -1109.18 PRESSAVG: 1828700 718.281 12.7847 135.484 12.7847 411.77 -24.3662 124.353 -25.687 -1201.89 GPRESSAVG: 1828700 724.655 3.52363 129.784 21.5479 414.084 -26.1492 127.981 -19.0801 -1207.13 ENERGY: 1828700 6378.5330 12210.7229 5051.4912 247.9191 -113247.3681 1148.1659 0.8208 0.0000 35574.1792 -52635.5360 311.6788 -88209.7152 -52448.9420 310.0582 -12473.2762 -162.9370 456201.8389 -23.9481 -22.7982 SMD 1828800 -23.6849 -4.73592 -12.5444 0 0 -25.3986 PRESSURE: 1828800 -11606.3 -30.3488 213.142 -30.3488 -12208.2 -92.545 203.32 -100.333 -13681.7 GPRESSURE: 1828800 715.828 -206.745 16.2647 -140.371 -95.7642 -5.42489 -86.5849 -135.612 -1414.78 PRESSAVG: 1828800 685.134 -71.9768 124.605 -71.9768 374.134 113.403 114.347 110.628 -1057.8 GPRESSAVG: 1828800 684.274 -73.1432 130.71 -62.5274 369.653 110.126 106.636 111.46 -1063.16 ENERGY: 1828800 6382.6538 12316.2658 5064.6263 254.2580 -113096.2476 1068.0842 0.7857 0.0000 35427.1451 -52582.4287 310.3906 -88009.5738 -52392.6805 310.4475 -12498.7182 -264.9045 456374.8315 0.4900 -3.0777 SMD 1828900 -23.4379 -4.43661 -12.427 0 0 -33.6271 PRESSURE: 1828900 -11988.3 231.601 78.0442 231.601 -12039.6 53.4796 76.0404 46.1023 -13080.4 GPRESSURE: 1828900 710.588 -95.0466 1.07751 58.7199 197.758 -78.9797 -73.3338 -70.6003 -1171.37 PRESSAVG: 1828900 835.305 43.5586 32.5335 43.5586 233.911 1.95911 27.3242 -4.96128 -1050.91 GPRESSAVG: 1828900 823.561 40.1568 34.0937 38.1311 237.36 3.67815 37.2763 -7.28643 -1046.63 ENERGY: 1828900 6437.3516 12317.5886 5084.9978 245.7237 -113155.4300 1232.5881 1.6873 0.0000 35219.6054 -52615.8875 308.5723 -87835.4929 -52429.4772 309.9241 -12369.4176 -87.6760 457172.3756 6.1011 4.7625 SMD 1829000 -23.1383 -4.18459 -12.6312 0 0 -19.5107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1829000 -11774.9 32.277 87.7852 32.277 -11712.5 -48.7411 81.767 -53.8899 -12440.2 GPRESSURE: 1829000 735.476 -258.41 -31.8676 -25.5954 589.143 -84.3326 40.5833 -112.678 -782.174 PRESSAVG: 1829000 773.967 32.7582 64.5982 32.7582 230.671 -44.8057 64.5169 -51.1823 -1069.75 GPRESSAVG: 1829000 779.866 38.5276 68.1945 31.6742 223.179 -48.3211 56.5332 -47.1671 -1077.69 TIMING: 1829000 CPU: 42571.6, 0.0233224/step Wall: 42571.6, 0.0233224/step, 27.0216 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1829000 6297.0589 12214.8164 5102.2227 251.5711 -112853.4426 1165.1136 2.2442 0.0000 35135.7456 -52684.6701 307.8376 -87820.4157 -52505.6966 309.5647 -11975.8645 180.8152 457369.9905 -21.7034 -24.8804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1829000 WRITING COORDINATES TO DCD FILE AT STEP 1829000 WRITING COORDINATES TO RESTART FILE AT STEP 1829000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1829000 FINISHED WRITING RESTART VELOCITIES SMD 1829100 -23.257 -4.46765 -12.4731 0 0 -30.5649 PRESSURE: 1829100 -11776.4 -105.157 84.4777 -105.157 -12216.5 -64.2829 76.7348 -69.3118 -12811.7 GPRESSURE: 1829100 410.392 -317.387 -35.0544 33.4922 -215.944 -47.0491 136.856 -227.014 -1017.63 PRESSAVG: 1829100 665.351 -8.39495 183.039 -8.39495 249.846 65.2842 176.286 59.3658 -927.623 GPRESSAVG: 1829100 668.447 0.591482 180.25 -2.6366 248.445 70.0207 176.952 45.3501 -919.255 ENERGY: 1829100 6391.5092 12277.3905 5079.8588 251.8401 -113019.2668 1042.1460 3.4922 0.0000 35320.1716 -52652.8585 309.4534 -87973.0300 -52465.9412 309.4466 -12268.2033 -274.3954 457204.2103 -4.1418 -0.7879 SMD 1829200 -23.5281 -4.5787 -12.552 0 0 -25.1499 PRESSURE: 1829200 -11888.3 33.2389 -185.301 33.2389 -12389 -161.881 -195.007 -180.361 -12905 GPRESSURE: 1829200 150.834 -75.9942 -250.264 -133.749 -305.697 -126.955 -80.17 -123.52 -960.185 PRESSAVG: 1829200 698.901 -38.5521 78.7101 -38.5521 204.533 68.3748 70.7257 60.2185 -918.735 GPRESSAVG: 1829200 700.072 -36.2955 75.7592 -46.1884 215.547 69.887 79.061 73.881 -922.866 ENERGY: 1829200 6491.6340 12173.6225 4971.7155 225.0136 -113053.3622 1059.2430 3.2004 0.0000 35393.1929 -52735.7404 310.0931 -88128.9333 -52560.6923 309.9537 -12394.1178 -371.6826 456723.6987 -5.1004 -2.4155 SMD 1829300 -23.3069 -4.77804 -12.7281 0 0 -12.9873 PRESSURE: 1829300 -11919.3 342.185 333.512 342.185 -11801.4 -69.876 329.076 -97.5284 -13117.1 GPRESSURE: 1829300 651.321 117.825 249.951 18.7921 321.926 -10.8685 274.171 -155.199 -1019.89 PRESSAVG: 1829300 764.467 13.9606 169.763 13.9606 341.579 67.732 159.952 45.2799 -978.538 GPRESSAVG: 1829300 764.555 0.820382 162.662 15.6493 339.763 62.4577 163.083 37.7587 -974.297 ENERGY: 1829300 6374.8438 12255.4954 5056.3831 256.6898 -112864.3637 971.6237 3.7752 0.0000 35185.0542 -52760.4984 308.2696 -87945.5526 -52577.4796 310.5675 -12279.2441 -15.5461 456601.3681 42.5025 43.3404 SMD 1829400 -23.0908 -5.0617 -12.4434 0 0 -32.8361 PRESSURE: 1829400 -11471.5 21.2668 15.4186 21.2668 -12054.7 -50.7054 13.7546 -72.8214 -12855.7 GPRESSURE: 1829400 869.3 -57.4964 -99.7475 -49.9039 518.239 114.264 29.039 -88.6581 -814.285 PRESSAVG: 1829400 631.967 -19.6289 131.367 -19.6289 211.249 10.3158 128.871 -15.1819 -935.453 GPRESSAVG: 1829400 634.123 -18.0766 135.976 -11.2822 211.196 11.43 130.269 -16.482 -940.415 ENERGY: 1829400 6358.4076 12208.6102 5050.6257 265.8146 -113343.4373 1341.3504 3.1292 0.0000 35361.0567 -52754.4429 309.8116 -88115.4996 -52568.7397 309.2874 -12127.2949 191.0848 456709.1857 -30.7453 -31.6985 SMD 1829500 -23.1436 -5.38665 -11.9551 0 0 -66.8295 PRESSURE: 1829500 -11205.2 -106.701 59.6874 -106.701 -12031.2 -83.6831 65.5898 -83.4819 -13349.1 GPRESSURE: 1829500 827.548 -149.918 63.8108 -182.716 209.071 -184.547 193.908 -214.474 -1332.38 PRESSAVG: 1829500 732.267 -46.573 279.835 -46.573 193.477 -63.9973 282.272 -75.3615 -1000.4 GPRESSAVG: 1829500 728.687 -46.8492 276.246 -45.5559 196.825 -62.1659 276.422 -68.8359 -994.387 ENERGY: 1829500 6392.6823 12204.0202 5044.6141 242.6653 -113114.4265 1134.9259 2.2548 0.0000 35242.6984 -52850.5656 308.7746 -88093.2640 -52665.9636 309.6528 -12195.1876 -98.5867 455491.1454 -24.8865 -22.9583 SMD 1829600 -23.2197 -5.34671 -12.1203 0 0 -55.4217 PRESSURE: 1829600 -11880.6 45.7868 35.5514 45.7868 -12212.5 -143.766 53.4867 -147.647 -13675.2 GPRESSURE: 1829600 386.007 91.8319 101.09 108.591 -46.039 -93.6055 161.08 -89.4428 -1295.86 PRESSAVG: 1829600 835.748 -56.0196 120.284 -56.0196 265.722 -27.909 134.422 -26.886 -1040.78 GPRESSAVG: 1829600 834.906 -59.2558 124.056 -53.185 261.988 -24.1167 135.778 -31.3331 -1042.95 ENERGY: 1829600 6357.1287 12220.2703 5008.6641 264.5241 -113192.0966 1102.6512 1.9347 0.0000 35368.2110 -52868.7125 309.8743 -88236.9236 -52678.5928 309.8735 -12589.4662 -318.6303 455268.7092 20.2286 17.9808 SMD 1829700 -22.9087 -5.32953 -12.1724 0 0 -51.8696 PRESSURE: 1829700 -11667.7 112.17 -159.516 112.17 -11436.3 -212.589 -158.586 -223.569 -13536.5 GPRESSURE: 1829700 756.379 16.5577 -64.8301 14.6247 714.126 -267.414 -134.537 -208.337 -1364.33 PRESSAVG: 1829700 820.17 -54.2305 61.0895 -54.2305 407.681 -59.2965 69.9602 -64.6742 -1143.61 GPRESSAVG: 1829700 816.072 -43.6836 53.9732 -68.078 400.993 -64.6049 74.1429 -54.1838 -1139.56 ENERGY: 1829700 6336.3352 12274.7100 5077.5321 253.8847 -113097.1901 1246.7260 1.5281 0.0000 34961.7764 -52944.6977 306.3133 -87906.4741 -52766.7383 309.0164 -12213.4768 35.3921 454999.4868 28.0811 25.8361 SMD 1829800 -22.6658 -4.74003 -12.549 0 0 -25.7799 PRESSURE: 1829800 -11371.8 -438.98 -117.836 -438.98 -11699.1 -103.792 -125.565 -111.83 -12835.7 GPRESSURE: 1829800 690.081 -332.188 100.325 -195.619 560.056 117.144 16.6588 -52.4448 -668.79 PRESSAVG: 1829800 822.536 -13.1161 71.3223 -13.1161 372.748 -105.547 65.2661 -115.745 -1086.01 GPRESSAVG: 1829800 829.545 -18.1564 80.567 -4.37061 377.803 -106.459 61.1253 -130.285 -1095.72 ENERGY: 1829800 6292.9430 12199.4582 5043.3216 238.2988 -113282.1873 1249.4198 1.6834 0.0000 35254.1600 -53002.9023 308.8750 -88257.0624 -52816.7081 308.9633 -11968.8581 193.7826 456287.9553 36.4250 37.2108 SMD 1829900 -22.8046 -4.38112 -12.3548 0 0 -39.3368 PRESSURE: 1829900 -10906.3 -408.846 379.489 -408.846 -11552.1 -271.658 370.984 -279.925 -12342.2 GPRESSURE: 1829900 1133.56 -292.228 404.942 -412.202 746.098 -157.846 356.255 -219.958 -101.137 PRESSAVG: 1829900 710.79 -51.7967 36.9245 -51.7967 277.052 -227.097 29.2291 -232.171 -1118.25 GPRESSAVG: 1829900 709.871 -45.6922 42.0427 -69.0417 273.566 -222.211 36.4963 -223.943 -1111.59 ENERGY: 1829900 6269.6032 12177.5095 4993.0894 249.3396 -113303.1161 1321.3534 1.6913 0.0000 35176.3845 -53114.1451 308.1936 -88290.5296 -52934.5143 308.8850 -11600.2249 592.8394 455462.8774 -43.4703 -42.7170 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1830000 -23.4504 -3.87143 -12.1894 0 0 -50.8986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1830000 -11362.1 -123.853 156.404 -123.853 -12093.4 -34.7204 156.43 -48.4819 -13801.1 GPRESSURE: 1830000 605.868 -61.8246 296.117 125.615 133.606 -192.647 137.192 -229.34 -1679.2 PRESSAVG: 1830000 826.171 -19.9584 5.33737 -19.9584 302.347 -119.353 -0.102405 -131.085 -1098.45 GPRESSAVG: 1830000 830.502 -33.6045 2.31844 -2.32402 307.27 -123.767 -12.2073 -130.248 -1100.55 TIMING: 1830000 CPU: 42594.9, 0.0233058/step Wall: 42594.9, 0.0233058/step, 26.9959 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830000 6351.7901 12156.0524 5081.6368 234.4453 -113345.7521 1151.3771 1.7148 0.0000 35219.5927 -53149.1431 308.5722 -88368.7357 -52962.5334 308.7109 -12418.8775 -313.2421 454894.0389 10.0224 12.4073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1830000 WRITING COORDINATES TO DCD FILE AT STEP 1830000 WRITING COORDINATES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART VELOCITIES SMD 1830100 -23.8116 -4.25314 -12.3466 0 0 -40.0478 PRESSURE: 1830100 -11623 -81.4874 -261.666 -81.4874 -11820.1 -307.482 -270.804 -310.582 -12747.4 GPRESSURE: 1830100 599.993 -82.9754 -66.3388 -155.678 372.046 -362.426 -169.865 -159.721 -878.656 PRESSAVG: 1830100 893.776 8.92827 40.8797 8.92827 490.65 -25.4313 35.5986 -32.1454 -1296.35 GPRESSAVG: 1830100 891.133 8.31178 34.3664 -1.81277 483.341 -24.9872 44.6117 -28.9669 -1296.79 ENERGY: 1830100 6285.6974 12156.6190 5084.9987 254.0031 -113127.4011 995.9306 1.2929 0.0000 35142.7804 -53206.0791 307.8992 -88348.8595 -53017.4346 307.9889 -12063.4978 31.1275 454972.7037 29.3583 25.8955 SMD 1830200 -23.8461 -4.36335 -12.1752 0 0 -52.0235 PRESSURE: 1830200 -11789.2 162.994 -212.73 162.994 -12246 53.6508 -220.365 45.52 -13617.1 GPRESSURE: 1830200 543.677 71.3911 -117.054 -108.726 -150.51 73.9908 -15.7115 50.7618 -1366.17 PRESSAVG: 1830200 830.639 67.0144 103.971 67.0144 321.45 -38.4939 96.2315 -44.1469 -1175.29 GPRESSAVG: 1830200 829.349 69.2764 106.002 73.9003 321.689 -38.9538 93.1062 -43.9563 -1168.57 ENERGY: 1830200 6364.5587 12133.3673 5006.2650 249.7413 -113321.6966 1223.6734 1.0601 0.0000 35088.0320 -53254.9989 307.4195 -88343.0309 -53068.5765 307.7277 -12550.7793 -324.3334 455432.1122 -7.7322 -5.8448 SMD 1830300 -23.2664 -4.53003 -12.1616 0 0 -53.0392 PRESSURE: 1830300 -11551.1 128.55 -249.671 128.55 -12160.9 -465.669 -259.851 -460.794 -13100.9 GPRESSURE: 1830300 776.617 -34.259 -11.165 65.9541 169.843 -243.907 -32.5491 -161.952 -1035.96 PRESSAVG: 1830300 840.58 -11.4909 -3.29276 -11.4909 340.847 1.56349 -13.5599 -0.441544 -1114.65 GPRESSAVG: 1830300 839.199 -15.0989 -3.38503 -14.8438 344.141 6.36034 -13.7607 -3.63453 -1108.1 ENERGY: 1830300 6345.2889 12052.8209 5064.5089 261.8865 -113092.0964 1028.8322 2.3050 0.0000 35104.2618 -53232.1922 307.5617 -88336.4540 -53050.2170 307.7846 -12270.9674 -29.8321 455997.5293 22.2590 25.0805 SMD 1830400 -23.1357 -4.70631 -12.5135 0 0 -28.6604 PRESSURE: 1830400 -11539 177.815 -211.865 177.815 -12110 86.5593 -212.324 88.6949 -13269.1 GPRESSURE: 1830400 689.206 75.164 -97.2185 70.7834 -152.022 222.965 -160.812 188.646 -1194.9 PRESSAVG: 1830400 860.921 63.2087 98.4188 63.2087 289.743 -73.3558 93.7414 -70.1573 -1159.43 GPRESSAVG: 1830400 858.967 73.3962 115.999 66.2702 292.386 -69.4737 79.6686 -84.5411 -1166 ENERGY: 1830400 6291.3838 12130.6286 5007.0731 253.4019 -113096.2730 963.2598 3.1975 0.0000 35250.4209 -53196.9075 308.8423 -88447.3284 -53011.1422 307.6404 -12306.0285 -219.2390 456024.2141 -2.9224 -4.8818 SMD 1830500 -23.5594 -4.64876 -12.6349 0 0 -20.2923 PRESSURE: 1830500 -10585.5 164.727 -351.817 164.727 -11481.4 219.563 -354.405 219.87 -13307.5 GPRESSURE: 1830500 1607.5 -43.6826 -99.8598 -128.274 595.904 282.134 -149.474 346.869 -849.365 PRESSAVG: 1830500 876.953 -55.9539 -49.8322 -55.9539 333.085 26.2027 -50.9658 26.3235 -1234.55 GPRESSAVG: 1830500 883.431 -46.3516 -68.473 -53.0574 329.85 21.8926 -42.461 34.1452 -1230.67 ENERGY: 1830500 6314.8620 12132.2356 5078.9602 261.1719 -113378.8536 1273.0352 3.1878 0.0000 35107.2032 -53208.1977 307.5875 -88315.4009 -53017.5547 307.9503 -11791.4672 451.3473 455281.5068 -8.1717 -5.7962 SMD 1830600 -23.417 -4.67756 -12.4945 0 0 -30.1175 PRESSURE: 1830600 -11841.5 32.5127 175.328 32.5127 -11577.5 287.515 169.241 287.657 -13491.6 GPRESSURE: 1830600 760.669 -118.283 446.559 -107.256 678.642 456.967 348.789 335.791 -868.91 PRESSAVG: 1830600 829.84 33.1844 -23.2348 33.1844 424.817 29.8978 -28.1662 25.3343 -1233.73 GPRESSAVG: 1830600 834.527 26.7322 -24.0146 26.0837 424.864 27.7783 -21.4558 23.3398 -1238.48 ENERGY: 1830600 6256.4018 12132.1140 5024.0876 246.6761 -113460.5517 1402.5997 2.8550 0.0000 35168.4226 -53227.3949 308.1238 -88395.8175 -53038.5206 308.0487 -12303.5439 190.1334 455295.6401 6.9772 6.9691 SMD 1830700 -23.1652 -4.79144 -12.5548 0 0 -25.9982 PRESSURE: 1830700 -11644.1 -214.006 -99.0633 -214.006 -11871.4 24.8196 -110.116 26.2444 -13448.6 GPRESSURE: 1830700 498.421 -111.925 163.262 -93.5434 223.928 116.632 59.1753 291.849 -1327.51 PRESSAVG: 1830700 781.521 -50.9003 23.9095 -50.9003 447.842 143.955 16.5065 144.334 -1266.25 GPRESSAVG: 1830700 766.206 -53.0101 26.6377 -40.5879 442.751 135.566 13.5228 151.109 -1263.92 ENERGY: 1830700 6356.7544 12154.6770 5006.4480 259.7269 -113434.8460 1337.2863 2.3717 0.0000 35153.4848 -53164.0968 307.9930 -88317.5816 -52975.9264 307.9341 -12321.3614 -201.7207 456117.7218 -12.2944 -18.3207 SMD 1830800 -23.5869 -4.87847 -12.6687 0 0 -18.1526 PRESSURE: 1830800 -10909.9 249.345 -298.001 249.345 -10967.8 -46.7676 -305.252 -51.5759 -13020 GPRESSURE: 1830800 1267.49 210.047 -236.588 200.328 878.929 -12.0139 -258.563 13.3899 -984.553 PRESSAVG: 1830800 703.666 106.148 25.5951 106.148 419.103 -48.1624 15.8582 -49.2046 -1128.31 GPRESSAVG: 1830800 703.734 107.688 30.2677 99.7949 428.858 -47.3471 21.6144 -53.303 -1135.16 ENERGY: 1830800 6205.9257 12087.7179 5080.7079 243.0124 -113650.2952 1531.8395 2.3453 0.0000 35356.5824 -53142.1641 309.7724 -88498.7465 -52947.3437 308.7351 -11632.5910 387.2870 455541.8421 -1.8457 -0.8547 SMD 1830900 -23.6085 -5.35877 -12.4606 0 0 -32.6857 PRESSURE: 1830900 -12060.2 50.6341 -149.922 50.6341 -11681.5 58.9483 -152.986 57.9902 -13520.6 GPRESSURE: 1830900 471.765 43.9705 112.167 -43.5621 305.912 71.6359 169.217 77.475 -1174.26 PRESSAVG: 1830900 732.857 -83.4608 21.9913 -83.4608 475.197 -47.1492 19.6052 -47.3192 -1219.55 GPRESSAVG: 1830900 740.607 -82.6679 18.7424 -88.9637 465.903 -41.3862 23.1619 -40.8754 -1209.46 ENERGY: 1830900 6326.0330 12228.3203 5010.3869 254.0785 -113688.0415 1327.5225 2.7390 0.0000 35344.6377 -53194.3235 309.6677 -88538.9612 -53005.6059 309.2223 -12420.7597 -132.1929 454837.6928 -3.8327 -0.9842 SMD 1831000 -23.6221 -5.49388 -12.5444 0 0 -26.9323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1831000 -11156 -154.705 -71.9599 -154.705 -12064.1 -21.0149 -66.082 -17.8446 -13667.2 GPRESSURE: 1831000 806.431 38.442 155.953 161.859 304.219 -28.2381 -37.0185 114.612 -1386.32 PRESSAVG: 1831000 744.251 8.65929 92.6677 8.65929 429.685 -19.2039 93.5634 -14.2519 -1156.15 GPRESSAVG: 1831000 745.347 6.06631 97.5865 8.99312 425.772 -22.0537 81.7185 -16.2116 -1164.74 TIMING: 1831000 CPU: 42618.1, 0.023244/step Wall: 42618.1, 0.023244/step, 26.9179 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1831000 6317.9164 12117.0140 5030.3035 248.2341 -113555.5062 1458.8957 3.5490 0.0000 35248.8958 -53130.6975 308.8289 -88379.5934 -52948.3757 308.4504 -12295.7705 -91.8898 455176.4142 5.9297 2.1246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1831000 WRITING COORDINATES TO DCD FILE AT STEP 1831000 WRITING COORDINATES TO RESTART FILE AT STEP 1831000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1831000 FINISHED WRITING RESTART VELOCITIES SMD 1831100 -23.6822 -4.9452 -12.2469 0 0 -47.6686 PRESSURE: 1831100 -10961.5 144.578 -57.9147 144.578 -11739.5 -250.162 -45.3373 -245.199 -13552.7 GPRESSURE: 1831100 1172.15 -102.204 2.98012 220.162 427.943 -192.952 6.61052 -174.707 -1457.74 PRESSAVG: 1831100 726.158 24.3993 -34.5118 24.3993 409.578 -18.9305 -24.9009 -9.57745 -1100.24 GPRESSAVG: 1831100 726.123 26.204 -41.7896 31.2968 418.174 -15.5191 -18.6936 -16.7597 -1095.36 ENERGY: 1831100 6315.4523 12238.4236 5094.3170 241.1097 -113162.8065 1009.6408 4.5287 0.0000 35111.7753 -53147.5592 307.6275 -88259.3345 -52962.5183 309.3186 -12084.5841 47.4493 455284.1704 11.8325 16.3139 SMD 1831200 -23.6467 -4.35128 -11.9387 0 0 -69.1548 PRESSURE: 1831200 -11785.2 168.362 65.1996 168.362 -11596.2 -117.088 77.765 -112.15 -13668.7 GPRESSURE: 1831200 623.973 138.814 79.9059 103.155 370.138 -18.9649 -78.3468 -34.1755 -1577.98 PRESSAVG: 1831200 790.267 28.7902 5.99131 28.7902 426.304 -67.0151 19.3782 -58.3611 -1147.84 GPRESSAVG: 1831200 796.725 37.1409 -0.831795 27.9693 432.247 -62.8327 26.6829 -36.8469 -1147.91 ENERGY: 1831200 6380.9137 12113.3158 5001.6142 246.4373 -113255.5085 1163.5156 2.5320 0.0000 35256.0554 -53091.1245 308.8916 -88347.1798 -52898.1122 308.5518 -12350.0025 -194.6222 455599.6622 22.9087 27.0210 SMD 1831300 -22.9584 -3.81304 -11.8857 0 0 -72.905 PRESSURE: 1831300 -11803.8 -13.1801 231.382 -13.1801 -11541.8 14.7049 234.414 18.9994 -13568.4 GPRESSURE: 1831300 524.459 126.574 96.0167 99.652 383.2 103.821 92.0241 -30.1737 -1456.06 PRESSAVG: 1831300 718.833 37.7142 35.19 37.7142 438.346 101.346 44.9076 107.585 -1119.57 GPRESSAVG: 1831300 716.683 27.5666 52.2922 34.604 423.861 93.7866 29.6121 101.158 -1124.35 ENERGY: 1831300 6432.4977 12233.0521 5103.8845 280.6245 -113075.5335 1043.3209 1.5744 0.0000 34931.1584 -53049.4210 306.0451 -87980.5794 -52872.7612 308.2425 -12304.6355 -182.7999 455933.7111 12.5348 5.3970 SMD 1831400 -22.7718 -3.92872 -11.9587 0 0 -67.8989 PRESSURE: 1831400 -11262.4 113.901 -23.6014 113.901 -11697.4 -65.3942 -13.8026 -68.7565 -13194.7 GPRESSURE: 1831400 928.201 229.128 -193.354 317.04 553.615 -74.4661 -141.577 95.332 -1032.33 PRESSAVG: 1831400 740.778 -49.6176 91.4744 -49.6176 370.215 -78.3891 98.9233 -78.0373 -1140.91 GPRESSAVG: 1831400 731.967 -52.987 83.579 -57.9985 380.69 -78.0791 104.583 -85.7581 -1131.96 ENERGY: 1831400 6372.7771 12194.3810 5093.4460 251.8955 -113552.9231 1380.6772 2.5995 0.0000 35218.4258 -53038.7209 308.5619 -88257.1467 -52855.4402 309.1615 -12051.4846 149.8281 455013.5236 -9.9716 -6.4358 SMD 1831500 -23.3593 -4.13048 -12.0866 0 0 -59.0847 PRESSURE: 1831500 -11407.6 123.25 322.402 123.25 -11288.8 5.47384 339.588 9.64965 -12589.4 GPRESSURE: 1831500 769.743 -56.8762 152.668 -20.9275 835.907 -5.57092 136.484 164.88 -670.315 PRESSAVG: 1831500 776.252 121.008 138.521 121.008 461.676 0.0133972 149.817 0.230143 -1254.32 GPRESSAVG: 1831500 782.587 119.334 136.838 135.608 472.684 -2.44031 155.774 9.5547 -1265 ENERGY: 1831500 6450.5779 12248.7983 5034.5384 255.0270 -113618.9327 1395.1117 2.9517 0.0000 35245.1982 -52986.7295 308.7965 -88231.9278 -52801.3402 309.5975 -11761.9319 311.7781 455313.1990 -5.4635 -3.2432 SMD 1831600 -23.4923 -4.52074 -12.1379 0 0 -55.5896 PRESSURE: 1831600 -11724.6 -1.10015 336.746 -1.10015 -11760.9 -123.499 345.476 -129.408 -13458.4 GPRESSURE: 1831600 389.718 30.1296 434.502 -156.41 382.148 -40.1421 242.999 -18.5566 -1226.4 PRESSAVG: 1831600 768.069 71.5727 151.274 71.5727 270.225 75.4868 164.861 73.2016 -1072.1 GPRESSAVG: 1831600 770.997 69.946 158.871 72.5742 262.909 76.8754 149.955 68.3932 -1073.34 ENERGY: 1831600 6384.7121 12217.1380 4989.7717 241.5134 -113112.7219 1185.8716 2.8436 0.0000 35181.3212 -52909.5503 308.2369 -88090.8715 -52728.9960 309.5252 -12314.6282 -151.5121 455876.3677 -11.2692 -13.1462 SMD 1831700 -23.3313 -4.90835 -12.8583 0 0 -5.60799 PRESSURE: 1831700 -11553.3 250.548 -203.115 250.548 -12026.2 -43.0582 -210.041 -48.6034 -12799.9 GPRESSURE: 1831700 934.208 80.3057 -220.397 96.6679 529.516 -57.5067 -275.178 -78.0164 -588.739 PRESSAVG: 1831700 757.191 15.8098 29.6058 15.8098 357.82 -19.6644 28.7776 -23.6112 -1162.14 GPRESSAVG: 1831700 757.721 20.9474 27.1454 9.40075 355.632 -25.9823 40.1132 -32.8173 -1154.56 ENERGY: 1831700 6255.4065 12375.2751 5104.9203 238.1111 -113573.5953 1308.5239 2.7452 0.0000 35291.3281 -52997.2852 309.2007 -88288.6134 -52812.3678 310.2194 -12126.4680 291.6617 454538.7372 -15.7081 -13.7346 SMD 1831800 -23.4669 -5.10076 -13.1762 0 -0 16.4094 PRESSURE: 1831800 -11220.5 82.9716 96.7769 82.9716 -12220.9 30.96 86.8776 32.6462 -13566.8 GPRESSURE: 1831800 1109.26 -48.1318 158.536 69.5902 202.542 -20.1196 -17.2227 -57.0026 -1417.33 PRESSAVG: 1831800 889.753 86.8135 111.588 86.8135 293.632 95.3795 103.978 91.8717 -1127.59 GPRESSAVG: 1831800 881.348 84.8229 104.564 89.9943 300.925 112.229 103.093 89.0214 -1128.26 ENERGY: 1831800 6324.5972 12339.4512 5031.3298 251.4882 -113387.2700 1224.8445 2.0516 0.0000 35121.9875 -53091.5200 307.7170 -88213.5075 -52906.1485 309.5280 -12336.0555 -35.1788 455231.5212 18.5995 18.0059 SMD 1831900 -23.5278 -4.98806 -13.0116 0 -0 4.90496 PRESSURE: 1831900 -11454.6 316.435 187.101 316.435 -12116.4 -322.978 178.074 -321.927 -13433.7 GPRESSURE: 1831900 1038.72 41.4278 232.605 2.79868 498.926 -292.478 62.0415 -309.186 -1171.44 PRESSAVG: 1831900 839.745 34.4911 83.1982 34.4911 352.27 -1.52308 77.8226 0.220461 -1185.7 GPRESSAVG: 1831900 838.92 39.9648 90.3467 39.3571 342.531 -11.0461 75.8103 9.2334 -1184.8 ENERGY: 1831900 6370.3011 12294.6939 5007.6411 254.6508 -113539.4803 1362.5343 2.8077 0.0000 35173.2767 -53073.5747 308.1664 -88246.8514 -52886.8525 309.1098 -12334.9188 122.0701 455177.9953 2.1060 -1.1175 SMD 1832000 -23.2985 -4.53921 -12.4512 0 0 -34.1027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1832000 -11572.7 452.371 -59.6334 452.371 -11956.2 -26.08 -77.5997 -28.5287 -13518.8 GPRESSURE: 1832000 569.833 207.657 -189.881 16.9785 342.435 -42.3929 56.9881 -139.763 -1308.3 PRESSAVG: 1832000 849.1 149.056 60.5906 149.056 343.703 18.5961 45.965 20.0263 -1176.6 GPRESSAVG: 1832000 851.428 152.164 42.8507 140.756 340.347 14.3421 52.2381 22.7348 -1181.13 TIMING: 1832000 CPU: 42641.5, 0.023368/step Wall: 42641.5, 0.0233679/step, 27.0549 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1832000 6322.7977 12330.3206 5023.5306 246.7364 -113240.9144 1044.0217 2.7299 0.0000 35204.7476 -53066.0299 308.4421 -88270.7775 -52883.2831 309.2745 -12349.2232 -132.0088 455543.5023 5.4002 3.5473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1832000 WRITING COORDINATES TO DCD FILE AT STEP 1832000 WRITING COORDINATES TO RESTART FILE AT STEP 1832000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1832000 FINISHED WRITING RESTART VELOCITIES SMD 1832100 -23.2647 -4.39732 -12.0644 0 0 -61.0425 PRESSURE: 1832100 -11467.2 328.576 -11.9468 328.576 -12077.2 375.985 -16.944 369.771 -13184.1 GPRESSURE: 1832100 561.15 351.379 84.0655 118.725 77.7272 169.138 78.0554 171.132 -992.845 PRESSAVG: 1832100 868.145 237.182 123.102 237.182 386.615 137.289 111.315 132.245 -1209.82 GPRESSAVG: 1832100 863.951 235.689 131.107 236.383 385.621 148.5 117.232 121.059 -1212.48 ENERGY: 1832100 6318.1890 12282.0510 5072.1882 236.2733 -113344.5545 1179.8746 2.7762 0.0000 35041.3394 -53211.8627 307.0104 -88253.2021 -53023.1680 308.5177 -12242.8350 -117.9893 455331.3080 14.9815 12.3636 SMD 1832200 -23.1596 -4.27781 -12.1481 0 0 -55.3008 PRESSURE: 1832200 -11121.3 67.1153 115.591 67.1153 -11576.1 659.621 108.242 663.773 -12841.4 GPRESSURE: 1832200 966.985 134.249 230.595 296.122 638.061 580.298 270.459 263.454 -683.335 PRESSAVG: 1832200 861.563 117.492 186.532 117.492 325.325 228.822 180.985 228.738 -1138.06 GPRESSAVG: 1832200 861.832 119.392 205.754 121.595 334.817 221.687 170.68 231.939 -1130.44 ENERGY: 1832200 6302.5772 12226.4022 5082.8782 240.8632 -113307.5478 1274.7156 1.9206 0.0000 35095.6719 -53082.5189 307.4865 -88178.1908 -52901.5510 307.8884 -11846.2622 307.2370 454519.0387 16.2776 22.0702 LDB: ============= START OF LOAD BALANCING ============== 42690.5 LDB: ============== END OF LOAD BALANCING =============== 42690.5 SMD 1832300 -23.4801 -4.59854 -12.5467 0 0 -27.6741 PRESSURE: 1832300 -11459.9 117.382 311.858 117.382 -11799.7 135.767 314.385 138.164 -13322.3 GPRESSURE: 1832300 757.932 143.29 347.706 211.862 179.832 183.59 270.172 73.3008 -1297.2 PRESSAVG: 1832300 813.324 84.8575 85.1283 84.8575 350.155 18.1924 84.0383 23.2371 -1210.13 GPRESSAVG: 1832300 819.522 82.0931 83.9042 77.9104 342.184 31.3935 73.669 23.8396 -1210.37 ENERGY: 1832300 6382.5480 12370.3449 5053.8013 257.0090 -113188.7420 948.5606 2.3619 0.0000 35133.7122 -53040.4042 307.8197 -88174.1164 -52857.6336 308.7707 -12193.9779 -119.8136 455636.9412 -15.5511 -16.2206 LDB: ============= START OF LOAD BALANCING ============== 42692.9 LDB: TIME 42692.9 LOAD: AVG 1.54121 MAX 1.59072 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25906 LDB: TIME 42692.9 LOAD: AVG 1.54121 MAX 1.59072 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25906 LDB: ============== END OF LOAD BALANCING =============== 42692.9 SMD 1832400 -23.6944 -4.35087 -12.2233 0 0 -50.2097 PRESSURE: 1832400 -10823.8 -67.7459 196.765 -67.7459 -11610.4 -238.154 199.119 -239.269 -12862.9 GPRESSURE: 1832400 1286.81 -91.6782 157.633 33.3641 604.755 -364.286 193.087 -268.915 -990.715 PRESSAVG: 1832400 868.46 111.346 80.9043 111.346 328.365 40.9529 81.1719 40.821 -1308.28 GPRESSAVG: 1832400 864.431 108.736 55.9579 122.306 335.784 35.5517 86.9009 36.5689 -1314.09 ENERGY: 1832400 6336.6749 12082.7980 5025.8375 245.7248 -113148.5477 1158.3083 2.2334 0.0000 35258.9647 -53038.0062 308.9171 -88296.9709 -52854.7433 309.1542 -11765.7289 300.2827 455739.8154 -37.1515 -37.9576 SMD 1832500 -23.6224 -4.14684 -11.7788 0 0 -81.1631 PRESSURE: 1832500 -11006.6 125.127 459.623 125.127 -12137.2 68.9697 459.618 60.6432 -13236.1 GPRESSURE: 1832500 965.682 -202.853 418.814 125.035 17.2687 -57.4003 367.038 18.3951 -1049.79 PRESSAVG: 1832500 902.091 131.263 135.355 131.263 361.288 31.343 136.275 28.0529 -1264.27 GPRESSAVG: 1832500 909.447 123.231 141.764 128.703 352.857 33.128 138.613 24.3965 -1258.97 ENERGY: 1832500 6305.8173 12327.1601 4971.6205 253.2683 -113577.3546 1446.6594 3.4471 0.0000 35175.2926 -53094.0893 308.1840 -88269.3819 -52913.8111 309.1712 -12126.6097 -22.2788 456284.4314 -0.2958 1.1106 SMD 1832600 -23.1335 -4.26478 -12.3106 0 0 -44.2849 PRESSURE: 1832600 -11083.9 326.473 32.9912 326.473 -11833.9 -112.004 33.01 -119.381 -13537.1 GPRESSURE: 1832600 856.749 252.691 1.50305 114.239 245.955 -122.235 -16.9568 -53.0445 -1339.12 PRESSAVG: 1832600 883.342 115.651 162.806 115.651 463.254 -61.7893 166.309 -70.4769 -1315.06 GPRESSAVG: 1832600 873.413 122.797 162.477 111.552 472.085 -69.9118 173.908 -62.921 -1312.11 ENERGY: 1832600 6190.5052 12353.1673 4965.3744 265.5851 -113534.5094 1340.0760 2.8537 0.0000 35317.4178 -53099.5301 309.4292 -88416.9478 -52912.9323 309.5027 -12151.6072 -78.8059 456702.6671 10.5130 11.1293 SMD 1832700 -23.1204 -4.50313 -11.981 0 0 -67.2584 PRESSURE: 1832700 -11773.1 78.6119 142.808 78.6119 -11907.5 46.2623 146.801 31.2537 -13384.5 GPRESSURE: 1832700 599.146 69.0606 -3.18006 79.3155 384.496 98.5542 115.319 251.799 -1047.96 PRESSAVG: 1832700 811.446 112.612 101.636 112.612 466.269 9.91665 102.256 -4.16894 -1254.57 GPRESSAVG: 1832700 817.466 109.457 102.371 117.355 464.429 12.2355 93.8973 -3.66965 -1259.23 ENERGY: 1832700 6281.3309 12223.8181 5017.5879 227.8904 -113331.1866 1230.8243 2.6869 0.0000 35269.5423 -53077.5059 309.0098 -88347.0482 -52890.4754 309.0575 -12355.0222 -21.4407 456577.2895 7.7154 7.5534 SMD 1832800 -23.4944 -4.78169 -12.4138 0 0 -37.2533 PRESSURE: 1832800 -11425.1 188.79 279.381 188.79 -12043 -103.23 278.688 -122.862 -13900.2 GPRESSURE: 1832800 898.657 -31.1666 300.903 202.524 344.142 5.91404 304.091 -182.825 -1578.61 PRESSAVG: 1832800 699.731 135.654 109.926 135.654 455.148 -10.7554 113.652 -28.4606 -1244.63 GPRESSAVG: 1832800 700.703 133.965 120.819 131.461 449.628 -14.6267 128.558 -23.4625 -1249.73 ENERGY: 1832800 6331.3232 12295.5580 5068.4872 217.9824 -113652.9713 1446.5942 3.6470 0.0000 35266.3927 -53022.9865 308.9822 -88289.3792 -52837.4351 308.9205 -12456.1254 -111.9380 455647.2430 -29.9185 -33.1347 SMD 1832900 -23.4238 -5.23782 -13.0564 0 -0 7.32243 PRESSURE: 1832900 -11944.3 272.195 82.9927 272.195 -11555.7 238.22 79.7792 217.019 -13160.9 GPRESSURE: 1832900 393.071 262.109 48.662 386.244 702.678 183.696 271.398 44.9769 -1060.92 PRESSAVG: 1832900 762.638 122.028 133.657 122.028 418.023 24.5991 132.608 6.18068 -1145.3 GPRESSAVG: 1832900 754.681 134.821 126.109 117.971 413.613 31.8244 117.293 -4.99847 -1142.75 ENERGY: 1832900 6414.8746 12180.8381 5130.5134 254.4523 -113057.7094 1096.4156 3.3370 0.0000 34957.9625 -53019.3159 306.2799 -87977.2784 -52835.5316 308.5417 -12220.2943 11.6096 456344.6420 11.7867 8.5165 SMD 1833000 -23.2126 -5.15641 -13.3749 0 -0 29.384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1833000 -11550.2 55.2441 -164.443 55.2441 -11723.4 335.705 -172.396 320.198 -13334.5 GPRESSURE: 1833000 606.888 96.7557 118.746 -76.7962 579.345 188.4 176.162 187.991 -1280.53 PRESSAVG: 1833000 602.958 136.035 73.1697 136.035 414.336 -78.9252 66.8964 -97.1398 -1084.79 GPRESSAVG: 1833000 606.49 123.137 74.9896 150.466 422.159 -79.8621 71.9058 -97.8674 -1082.03 TIMING: 1833000 CPU: 42664.7, 0.0232309/step Wall: 42664.7, 0.0232309/step, 26.8898 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1833000 6411.5694 12245.8694 5077.0590 246.4537 -113250.5263 1171.8430 4.1984 0.0000 35037.1460 -53056.3874 306.9737 -88093.5335 -52873.3163 308.2814 -12202.7166 -31.4317 456561.5894 -22.4972 -17.7933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1833000 WRITING COORDINATES TO DCD FILE AT STEP 1833000 WRITING COORDINATES TO RESTART FILE AT STEP 1833000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1833000 FINISHED WRITING RESTART VELOCITIES SMD 1833100 -23.1613 -5.20087 -13.0238 0 -0 4.9179 PRESSURE: 1833100 -11921.1 7.26826 -323.837 7.26826 -11555 12.2246 -314.827 3.95472 -12630.3 GPRESSURE: 1833100 437.481 83.0544 31.2349 236.881 508.252 15.7112 -158.48 -41.4205 -788.958 PRESSAVG: 1833100 623.195 58.5842 114.589 58.5842 568.173 9.67986 113.842 -2.22696 -1203.56 GPRESSAVG: 1833100 631.251 55.3195 112.013 51.779 550.447 4.03126 113.966 -5.10672 -1199.04 ENERGY: 1833100 6359.7518 12213.8859 5082.7682 251.5213 -113292.6303 1081.2427 1.6967 0.0000 35206.3889 -53095.3750 308.4565 -88301.7639 -52912.7155 307.9989 -12035.4758 52.2586 456827.0940 -4.0629 -5.7824 SMD 1833200 -23.3529 -4.98362 -12.4357 0 0 -36.0135 PRESSURE: 1833200 -11030.6 -236.278 194.397 -236.278 -11310.1 -401.625 204.185 -407.186 -12963.1 GPRESSURE: 1833200 978.587 -159.533 406.351 -65.8028 441.848 -437.958 306.669 -257.079 -1215.11 PRESSAVG: 1833200 581.902 93.6923 113.884 93.6923 400.666 -14.4122 121.273 -21.9741 -976.457 GPRESSAVG: 1833200 578.591 100.93 120.905 90.2883 410.58 -0.437263 114.523 -12.0679 -987.209 ENERGY: 1833200 6302.6060 12257.8829 5099.4210 235.1157 -113250.1312 1270.6609 2.9312 0.0000 35125.1181 -52956.3955 307.7444 -88081.5136 -52774.1565 308.4766 -11767.9445 68.4432 456995.6940 2.0368 0.6542 SMD 1833300 -23.0951 -4.60834 -11.9907 0 0 -66.9983 PRESSURE: 1833300 -11655.1 343.791 355.288 343.791 -11770.4 -196.612 355.552 -209.063 -13323.2 GPRESSURE: 1833300 169.331 197.269 412.562 142.809 40.0295 -315.007 165.528 -319.926 -1530.35 PRESSAVG: 1833300 647.303 56.8944 99.3363 56.8944 456.285 -70.6417 106.92 -79.2593 -1058.31 GPRESSAVG: 1833300 641.561 48.2633 94.0606 61.0835 460.128 -82.4226 108.885 -81.5463 -1050.68 ENERGY: 1833300 6430.7051 12319.7797 5008.4443 246.0344 -113141.0836 1115.8989 2.5044 0.0000 35114.4416 -52903.2751 307.6509 -88017.7167 -52724.4805 308.7027 -12249.5791 -440.3297 457693.7715 15.0918 17.0017 SMD 1833400 -23.1672 -4.3517 -11.9905 0 0 -67.0825 PRESSURE: 1833400 -11698.7 415.573 35.2705 415.573 -11666.9 81.8605 28.0108 65.7878 -13147.9 GPRESSURE: 1833400 582.919 227.911 86.9243 199.597 485.893 62.8969 231.58 70.1424 -1075.32 PRESSAVG: 1833400 796.542 167.699 87.4887 167.699 426.022 39.2179 86.661 28.0379 -1137.47 GPRESSAVG: 1833400 798.142 179.971 84.6615 155.975 430.318 41.2326 86.548 23.9827 -1137.58 ENERGY: 1833400 6291.6331 12319.7498 5057.5915 246.2569 -113427.6124 1342.6945 3.5301 0.0000 35290.1581 -52875.9984 309.1904 -88166.1565 -52692.4256 309.7607 -12171.1726 -2.1688 457492.6278 28.3632 30.2929 SMD 1833500 -23.6573 -4.30045 -11.7227 0 0 -85.7565 PRESSURE: 1833500 -11261.4 151.013 -228.884 151.013 -11881.4 -115.616 -234.239 -126.482 -13183 GPRESSURE: 1833500 1254 29.4822 -157.404 -13.9754 491.623 -84.7094 4.43207 -129.895 -946.715 PRESSAVG: 1833500 754.706 93.1712 71.6579 93.1712 403.548 -172.405 66.0184 -187.166 -1172.87 GPRESSAVG: 1833500 757.135 89.0966 82.5038 105.635 407.91 -170.96 70.8297 -171.1 -1168.61 ENERGY: 1833500 6341.4149 12433.2038 5054.4358 242.3418 -113636.8078 1490.1288 2.8545 0.0000 35249.5064 -52822.9217 308.8343 -88072.4281 -52642.9139 310.4127 -12108.5783 266.3030 456585.3788 -4.8729 -1.1871 SMD 1833600 -23.6625 -4.20262 -12.0232 0 0 -64.946 PRESSURE: 1833600 -11188 271.89 179.061 271.89 -12085.8 -356.34 164.163 -371.2 -13265.9 GPRESSURE: 1833600 973.592 221.607 339.256 90.1662 405.494 -247.755 134.051 -98.002 -1150.05 PRESSAVG: 1833600 783.055 93.3329 45.5345 93.3329 362.842 16.5628 37.6318 -0.0496506 -1121.89 GPRESSAVG: 1833600 783.916 92.2542 42.7504 88.8848 364.063 16.5017 36.9818 -10.9357 -1131.01 ENERGY: 1833600 6363.3563 12249.7838 5035.8237 251.7340 -113495.6868 1287.1060 2.3828 0.0000 35456.5475 -52848.9528 310.6482 -88305.5003 -52661.0540 310.3501 -12179.8794 76.3455 455754.8635 8.0012 5.6565 SMD 1833700 -23.3177 -4.44447 -12.4191 0 0 -37.5099 PRESSURE: 1833700 -11535.9 -33.3468 130.492 -33.3468 -12320.7 -365.177 112.773 -367.576 -13731.7 GPRESSURE: 1833700 729.992 29.9276 -24.6677 26.0689 321.363 -175.866 6.31381 -75.892 -1417.12 PRESSAVG: 1833700 844.326 88.6983 51.5308 88.6983 266.337 -55.0101 31.7502 -59.3234 -1030.55 GPRESSAVG: 1833700 849.036 89.362 46.6285 87.3926 262.299 -54.9073 38.5518 -73.2584 -1028.94 ENERGY: 1833700 6434.1142 12320.7913 5074.9725 258.4229 -113450.5979 1209.6884 2.5909 0.0000 35322.2367 -52827.7810 309.4715 -88150.0177 -52646.4030 310.0835 -12529.4259 -121.9228 455328.7576 26.7051 27.4654 SMD 1833800 -22.9296 -4.57295 -12.5755 0 0 -26.7149 PRESSURE: 1833800 -12037.5 136.251 263.765 136.251 -12884.4 -414.332 253.22 -426.677 -14020.8 GPRESSURE: 1833800 140.153 282.747 337.89 202.659 -420.342 24.3435 196.142 -107.68 -2006.86 PRESSAVG: 1833800 899.186 49.3929 138.54 49.3929 341.058 -75.2921 124.04 -83.9833 -1283.16 GPRESSAVG: 1833800 893.094 49.5065 140.126 42.5318 339.068 -78.734 112.328 -63.5045 -1279.72 ENERGY: 1833800 6393.8277 12252.3667 5008.7555 258.8658 -113361.4303 1103.1926 1.2571 0.0000 35399.4454 -52943.7194 310.1479 -88343.1648 -52760.4456 310.2434 -12980.8955 -762.3503 457124.0779 -14.3068 -15.8511 SMD 1833900 -23.6431 -4.39246 -12.256 0 0 -48.9828 PRESSURE: 1833900 -10786.1 24.626 202.746 24.626 -11858.9 -187.856 190.802 -202.075 -12758.3 GPRESSURE: 1833900 1285.43 17.079 223.415 -1.81161 368.863 113.946 147.31 75.7109 -840.144 PRESSAVG: 1833900 948.301 74.8227 147.071 74.8227 302.153 -35.2679 137.833 -50.0828 -1248.9 GPRESSAVG: 1833900 943.543 75.4695 146.845 78.9923 302.752 -30.5747 148.575 -63.9376 -1250.43 ENERGY: 1833900 6291.1097 12311.6194 5064.4664 259.2730 -113615.1719 1295.9121 2.5071 0.0000 35475.7097 -52914.5746 310.8161 -88390.2843 -52723.8999 309.6422 -11801.1024 271.3838 457136.0235 0.5170 -1.3789 SMD 1834000 -24.0776 -4.25636 -12.0902 0 0 -60.5695 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1834000 -11149.4 372.613 -166.594 372.613 -11878.2 -359.121 -179.52 -372.097 -13207.1 GPRESSURE: 1834000 981.898 373.095 -169.574 152.188 300.534 -39.2924 -149.95 -35.0418 -1300.52 PRESSAVG: 1834000 831.771 49.6738 151.668 49.6738 354.343 -21.4978 136.503 -32.1206 -1199.11 GPRESSAVG: 1834000 837.642 54.4165 151.017 48.2837 356.088 -17.2778 133.767 -34.7032 -1208.44 TIMING: 1834000 CPU: 42687.9, 0.0232134/step Wall: 42687.9, 0.0232134/step, 26.8631 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1834000 6307.7678 12333.8305 5075.0420 247.0874 -113305.3906 1119.2484 3.8011 0.0000 35397.5205 -52821.0930 310.1311 -88218.6135 -52638.0335 309.4521 -12078.2211 -6.0292 457689.0206 -4.3313 -4.9034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1834000 WRITING COORDINATES TO DCD FILE AT STEP 1834000 WRITING COORDINATES TO RESTART FILE AT STEP 1834000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1834000 FINISHED WRITING RESTART VELOCITIES SMD 1834100 -23.7626 -3.96186 -12.4951 0 0 -32.5103 PRESSURE: 1834100 -11233.4 221.869 153.916 221.869 -11420.6 -560.715 141.474 -578.895 -12908.2 GPRESSURE: 1834100 1036.13 418.565 125.656 181.289 701.258 -392.844 280.853 -309.624 -772.018 PRESSAVG: 1834100 830.535 152.6 127.518 152.6 423.241 -79.0406 112.494 -96.9868 -1148.84 GPRESSAVG: 1834100 832.961 151.901 128.428 161.881 416.254 -83.8846 113.365 -95.5138 -1134.16 ENERGY: 1834100 6484.3067 12279.3391 5088.4435 254.7819 -113604.9085 1331.4524 2.3101 0.0000 35272.2519 -52892.0228 309.0335 -88164.2748 -52712.9968 310.5297 -11854.0883 321.7910 456877.5644 34.9795 38.3514 SMD 1834200 -23.4427 -3.78687 -12.7684 0 0 -13.59 PRESSURE: 1834200 -11286.5 393.598 100.227 393.598 -12049.2 -543.287 91.7613 -562.303 -13340.1 GPRESSURE: 1834200 956.675 276.191 120.658 232.576 348.774 -242.082 241.264 -139.2 -1243.77 PRESSAVG: 1834200 830.754 192.086 129.127 192.086 418.626 -1.21511 117.32 -18.9398 -1253.15 GPRESSAVG: 1834200 826.731 190.215 138.006 195.086 417.028 -2.39993 114.499 -14.1571 -1254.88 ENERGY: 1834200 6322.1391 12294.1623 5052.3707 271.9664 -113486.4863 1234.4500 2.0951 0.0000 35369.5154 -52939.7874 309.8857 -88309.3028 -52747.8269 309.1182 -12225.2644 20.5601 456766.8482 -1.2567 -3.7065 SMD 1834300 -23.2819 -3.40601 -12.9262 0 0 -2.69324 PRESSURE: 1834300 -10911.7 196.929 -29.1753 196.929 -11739.3 -178.745 -30.2986 -197.922 -13065.6 GPRESSURE: 1834300 857.97 158.348 -76.5974 -131.397 398.73 -81.4506 -7.93011 9.37323 -823.951 PRESSAVG: 1834300 736.738 147.107 95.7817 147.107 445.169 -121.149 93.0812 -137.135 -1172.91 GPRESSAVG: 1834300 734.673 148.738 82.072 144.334 448.604 -129.305 91.6821 -137.614 -1175.74 ENERGY: 1834300 6298.2007 12331.3254 5081.2573 245.5871 -113126.6299 1004.1664 1.9252 0.0000 35302.8542 -52861.3136 309.3017 -88164.1678 -52680.7226 309.3039 -11905.5296 144.2497 456544.4482 3.0005 2.5109 SMD 1834400 -23.6832 -3.73212 -12.7591 0 0 -14.3758 PRESSURE: 1834400 -11605.2 -77.575 9.34213 -77.575 -12370.5 -241.879 6.01502 -254.35 -13161 GPRESSURE: 1834400 551.709 25.1516 -14.9114 60.509 48.0822 -30.6759 52.4553 -4.00187 -1117.18 PRESSAVG: 1834400 863.511 173.453 89.672 173.453 312.445 -41.1129 87.6737 -57.1849 -1212.28 GPRESSAVG: 1834400 872.324 165.819 88.7021 173.144 311.314 -31.1503 89.5154 -58.4962 -1216.76 ENERGY: 1834400 6462.2255 12272.8092 5038.6433 249.1674 -113295.3697 1178.7167 1.7577 0.0000 35245.1561 -52846.8938 308.7961 -88092.0499 -52656.9426 309.1409 -12378.9074 -172.4620 456811.1241 -12.1078 -11.0407 SMD 1834500 -23.5158 -3.55952 -12.6063 0 0 -25.0634 PRESSURE: 1834500 -11635.6 -55.6803 -17.5717 -55.6803 -12095.5 -258.61 -19.1665 -276.817 -13576.9 GPRESSURE: 1834500 745.898 37.2639 -49.3718 64.5473 190.573 -54.496 152.683 -124.323 -1541.57 PRESSAVG: 1834500 731.648 116.276 111.013 116.276 368.352 93.6665 107.88 79.2405 -1146.73 GPRESSAVG: 1834500 735.643 128.944 119.526 111.854 370.615 93.3278 110.74 78.2292 -1143.48 ENERGY: 1834500 6489.0599 12442.6610 5030.8409 253.5734 -113363.1507 1104.0276 1.6859 0.0000 35198.7843 -52842.5178 308.3899 -88041.3020 -52664.5825 309.5997 -12435.9807 -201.6989 456580.0800 -15.5769 -12.4088 SMD 1834600 -23.4515 -3.82534 -12.4584 0 0 -35.4097 PRESSURE: 1834600 -11569.4 309.628 604.01 309.628 -11991.2 365.873 612.818 348.598 -13623 GPRESSURE: 1834600 721.802 92.3411 288.564 120.946 291.417 423.857 448.622 321.28 -1359.26 PRESSAVG: 1834600 916.195 127.821 187.914 127.821 427.382 -40.4326 188.905 -58.5495 -1344.41 GPRESSAVG: 1834600 908.529 124.625 181.433 125.128 424.246 -47.2415 167.256 -61.1082 -1348.29 ENERGY: 1834600 6414.2535 12259.7197 5049.9028 236.6958 -113248.4289 1114.8729 2.4070 0.0000 35282.5920 -52887.9854 309.1241 -88170.5774 -52701.5822 310.0401 -12394.5473 -115.3483 456457.3909 -0.2778 -5.1718 SMD 1834700 -23.128 -4.48034 -12.3442 0 0 -43.4096 PRESSURE: 1834700 -11929.3 492.851 -1.21004 492.851 -11679.1 -420.334 7.37239 -430.68 -13074.6 GPRESSURE: 1834700 349.117 153.529 62.022 106.66 309.464 -216.299 123.179 -351.887 -1081.83 PRESSAVG: 1834700 798.586 125.758 128.962 125.758 341.022 37.2599 140.038 23.7089 -1162.15 GPRESSAVG: 1834700 794.676 111.48 123.946 127.212 344.705 33.4327 153.334 36.2847 -1163.91 ENERGY: 1834700 6307.1160 12294.2629 5033.9281 254.3549 -113037.1404 1001.2216 1.8022 0.0000 35243.4241 -52901.0306 308.7810 -88144.4547 -52712.3650 308.5626 -12227.6642 -141.0839 456869.7546 -7.5150 -8.1754 SMD 1834800 -23.1914 -4.66083 -12.696 0 0 -19.0373 PRESSURE: 1834800 -11466.8 71.5796 368.919 71.5796 -11883.9 -108.711 364.556 -121.072 -12798.2 GPRESSURE: 1834800 872.863 -241.808 225.624 -86.8454 228.257 -198.358 325.8 -43.3651 -794.218 PRESSAVG: 1834800 776.99 65.5483 152.18 65.5483 352.583 -29.4953 154.471 -39.8905 -1163.63 GPRESSAVG: 1834800 778.853 67.7292 155.635 68.3387 359.598 -18.479 154.929 -41.0157 -1156.91 ENERGY: 1834800 6392.0305 12325.7220 5005.6512 251.8162 -113625.7722 1332.1475 1.6774 0.0000 35360.0538 -52956.6735 309.8028 -88316.7274 -52768.4596 309.7100 -12049.6367 102.3009 455759.7169 -11.3513 -6.1531 SMD 1834900 -23.1438 -4.90027 -12.6189 0 0 -24.4613 PRESSURE: 1834900 -11601.9 247.661 447.529 247.661 -12153.5 -194.037 446.67 -216.065 -13258.4 GPRESSURE: 1834900 596.465 102.182 430.324 -20.0459 341.98 -178.347 184.467 -122.841 -902.691 PRESSAVG: 1834900 785.809 114.062 172.484 114.062 431.064 -93.6319 168.111 -112.583 -1221.2 GPRESSAVG: 1834900 784.768 120.915 174.126 110.881 429.753 -95.5208 171.901 -111.678 -1221.55 ENERGY: 1834900 6449.7597 12350.9507 4990.3815 251.9680 -113532.7962 1260.4347 1.9351 0.0000 35219.1400 -53008.2263 308.5682 -88227.3664 -52822.3662 309.9393 -12337.9394 11.9182 456296.3409 -1.4425 -2.3445 SMD 1835000 -23.9191 -4.46848 -12.9221 0 0 -3.46688 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1835000 -11577.8 460.45 472.131 460.45 -11822.2 -169.552 466.773 -197.426 -13438.3 GPRESSURE: 1835000 696.906 229.804 262.697 208.504 428.559 212.004 284.632 -95.3628 -1075.67 PRESSAVG: 1835000 763.197 96.3518 262.855 96.3518 295.307 -71.7582 258.632 -94.9253 -1053.89 GPRESSAVG: 1835000 770.404 102.872 265.547 84.3715 287.904 -74.1493 248.735 -98.8141 -1052.88 TIMING: 1835000 CPU: 42711.1, 0.0232054/step Wall: 42711.1, 0.0232054/step, 26.8473 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1835000 6388.1633 12211.0526 5049.8841 246.9268 -113207.6242 1051.1859 2.3867 0.0000 35254.1146 -53003.9101 308.8746 -88258.0248 -52820.8280 310.5638 -12279.4487 16.5988 454931.0493 1.5383 1.8083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1835000 WRITING COORDINATES TO DCD FILE AT STEP 1835000 WRITING COORDINATES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART VELOCITIES SMD 1835100 -24.1961 -4.46683 -12.8476 0 0 -8.71578 PRESSURE: 1835100 -11250.2 292.314 377.384 292.314 -11502.3 -57.2271 375.929 -89.6222 -13359.6 GPRESSURE: 1835100 962.744 69.8234 102.159 0.792486 536.794 149.532 88.3266 267.681 -1206.14 PRESSAVG: 1835100 675.658 91.8652 275.596 91.8652 474.363 -96.1007 272.049 -127.857 -1136.32 GPRESSAVG: 1835100 682.788 85.6499 277.45 103.845 479.489 -93.9482 272.395 -135.522 -1141.12 ENERGY: 1835100 6458.7172 12285.0267 5023.7073 237.5329 -113421.4603 1156.3313 3.5028 0.0000 35246.2273 -53010.4149 308.8055 -88256.6422 -52831.5410 309.7441 -12037.3396 97.8004 454224.4402 4.5657 7.0538 SMD 1835200 -23.6168 -4.11759 -12.6383 0 0 -23.3232 PRESSURE: 1835200 -12085 36.694 147.534 36.694 -12627.8 -280.228 156.555 -311.368 -14245.7 GPRESSURE: 1835200 274.571 -10.5503 342.078 -103.337 -316.141 -141.865 236.553 119.373 -1772.79 PRESSAVG: 1835200 742.24 98.8779 257.406 98.8779 460.549 -190.254 264.754 -222.432 -1215.67 GPRESSAVG: 1835200 738.211 97.0479 250.974 107.048 457.435 -194.681 270.597 -210.476 -1210.55 ENERGY: 1835200 6406.3760 12297.5558 5055.0685 252.2612 -113280.8995 1013.3070 3.0619 0.0000 35274.7484 -52978.5206 309.0554 -88253.2691 -52786.8572 309.8949 -12986.1499 -604.7882 455260.5682 -4.2951 -4.9679 SMD 1835300 -23.1133 -3.95483 -12.3602 0 0 -42.7127 PRESSURE: 1835300 -11026.5 195.188 10.769 195.188 -11611 -463.813 8.54824 -490.657 -12976.2 GPRESSURE: 1835300 1528.14 164.409 86.9712 262.155 836.569 -0.35256 113.631 -124.876 -687.91 PRESSAVG: 1835300 706.68 165.982 186.103 165.982 423.881 -112.503 191.652 -139.463 -1121.17 GPRESSAVG: 1835300 701.851 162.561 192.725 158.77 418.532 -98.8536 188.017 -137.198 -1118.9 ENERGY: 1835300 6302.6936 12292.6573 5032.0986 238.4427 -113554.0626 1364.5321 2.4557 0.0000 35308.7969 -53012.3858 309.3537 -88321.1826 -52822.2598 309.8857 -11871.2270 558.9322 454063.2743 3.1310 0.4950 SMD 1835400 -23.3647 -4.30439 -12.4156 0 0 -38.9353 PRESSURE: 1835400 -11597.4 351.505 179.346 351.505 -12047.5 -227.702 180.939 -248.965 -13495 GPRESSURE: 1835400 596.199 116.623 261.408 182.777 312.47 46.2829 265.22 -68.5063 -1220.45 PRESSAVG: 1835400 864.543 222.697 200.9 222.697 342.987 -115.234 202.618 -137.231 -1152.49 GPRESSAVG: 1835400 862.732 229.108 203.707 216.012 355.158 -122.691 192.941 -127.38 -1158.08 ENERGY: 1835400 6358.4528 12236.7842 5030.9020 261.1980 -113354.0992 1168.4565 2.3299 0.0000 35312.9348 -52983.0411 309.3900 -88295.9759 -52794.0088 309.3710 -12379.9597 -103.9265 454824.7603 18.3474 19.9355 SMD 1835500 -23.8413 -4.52411 -12.6514 0 0 -22.6256 PRESSURE: 1835500 -11290 173.526 -128.509 173.526 -11568.7 -303.337 -134.01 -321.129 -13116.2 GPRESSURE: 1835500 1153.78 6.5946 3.4265 -31.0574 690.889 -328.791 108.537 -61.1895 -873.163 PRESSAVG: 1835500 799.519 231.803 189.2 231.803 245.021 -96.4569 188.988 -114.995 -1096.37 GPRESSAVG: 1835500 796.868 224.128 179.714 237.127 240.459 -102.509 208.666 -128.12 -1090.2 ENERGY: 1835500 6377.0538 12334.3583 4984.9596 239.0295 -113657.1279 1516.4996 2.3805 0.0000 35285.8671 -52916.9796 309.1528 -88202.8467 -52728.6147 309.5979 -11991.6444 323.8350 454104.3404 -17.2779 -17.6239 SMD 1835600 -23.9391 -4.42864 -12.2038 0 0 -53.7941 PRESSURE: 1835600 -11582.8 23.5125 389.402 23.5125 -11890.1 -360.821 385.187 -372.152 -13377.1 GPRESSURE: 1835600 990.479 0.373228 254.523 252.695 526.912 -48.6687 225.015 -202.159 -1413.48 PRESSAVG: 1835600 884.098 189.837 231.726 189.837 247.786 -109.99 224.95 -122.934 -1026.02 GPRESSAVG: 1835600 889.401 205.25 240.877 197.328 242.61 -107.411 214.267 -131.809 -1037.93 ENERGY: 1835600 6471.5161 12239.9627 5007.4154 233.3609 -113501.6050 1283.2223 2.0828 0.0000 35337.7096 -52926.3351 309.6070 -88264.0448 -52747.1110 310.2596 -12283.3382 34.6373 454618.6704 35.2866 31.3607 SMD 1835700 -23.7513 -4.36907 -11.9904 0 0 -68.6836 PRESSURE: 1835700 -12144.8 -209.923 357.765 -209.923 -13052.7 -62.7189 376.008 -74.5566 -13336.5 GPRESSURE: 1835700 187.859 -166.081 205.909 -53.1849 -529.952 10.688 261.32 -85.8382 -1646.69 PRESSAVG: 1835700 834.39 211.767 110.618 211.767 276.319 -86.9 117.084 -99.2249 -1128.92 GPRESSAVG: 1835700 824.531 207.168 106.663 209.944 276.525 -88.6105 118.074 -94.105 -1124.89 ENERGY: 1835700 6342.2860 12206.8586 5015.7964 237.9206 -113124.9398 812.0045 1.6193 0.0000 35457.4163 -53051.0382 310.6558 -88508.4545 -52859.5803 309.7275 -12844.6647 -662.9274 457136.5655 -6.0703 -7.9444 SMD 1835800 -23.4751 -3.83863 -11.9062 0 0 -74.6046 PRESSURE: 1835800 -11237 634.691 148.748 634.691 -11557.9 -168.759 153.563 -188.069 -12637.8 GPRESSURE: 1835800 1198.47 293.887 146.997 399.418 767.637 26.5425 218.551 -50.9007 -635.946 PRESSAVG: 1835800 722.692 174.993 247.484 174.993 269.242 3.01809 262.574 -12.9481 -1043.61 GPRESSAVG: 1835800 731.638 163.821 247.524 174.993 275.562 11.6434 264.383 -11.561 -1051.14 ENERGY: 1835800 6346.2941 12280.8466 4975.9966 247.1659 -113573.4621 1445.6777 1.9047 0.0000 35276.4046 -52999.1718 309.0699 -88275.5764 -52807.7083 309.3512 -11810.9229 443.3860 455881.6357 -17.2238 -14.6458 SMD 1835900 -23.2387 -3.34778 -12.0701 0 0 -63.2888 PRESSURE: 1835900 -11134.4 407.601 209.118 407.601 -12456.9 156.445 206.289 139.961 -13820.9 GPRESSURE: 1835900 763.669 252.149 386.313 231.899 -225.062 203.822 396.843 204.138 -1694.56 PRESSAVG: 1835900 870.597 222.628 146.366 222.628 281.38 102.01 149.76 84.7493 -1137.52 GPRESSAVG: 1835900 873.075 227.15 151.404 220.335 273.844 95.8929 148.747 82.0931 -1123.93 ENERGY: 1835900 6392.2951 12239.0464 4966.3823 263.1998 -113086.2191 940.3096 1.9200 0.0000 35289.0839 -52993.9820 309.1810 -88283.0659 -52808.4361 309.4314 -12470.7451 -385.3177 456544.7501 4.8205 7.6634 SMD 1836000 -23.4992 -3.92529 -12.2568 0 0 -50.3893 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1836000 -10985 543.357 100.763 543.357 -12294.8 0.479526 93.9245 -19.7664 -13064.7 GPRESSURE: 1836000 979.354 334.667 128.751 338.008 34.8528 42.0645 304.286 -148.087 -1105.06 PRESSAVG: 1836000 912.87 195.099 249.278 195.099 150.496 58.9276 244.096 40.9651 -1077.83 GPRESSAVG: 1836000 909.651 199.432 243.486 190.599 146.946 68.6138 256.489 32.2562 -1079.02 TIMING: 1836000 CPU: 42734.3, 0.0231428/step Wall: 42734.3, 0.0231429/step, 26.7686 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1836000 6370.3255 12256.1036 5000.8135 255.2768 -113232.4920 1129.8696 2.1618 0.0000 35216.9526 -53000.9887 308.5490 -88217.9413 -52819.6830 309.5461 -12114.8440 -30.2858 456073.7768 -4.8210 -7.4729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1836000 WRITING COORDINATES TO DCD FILE AT STEP 1836000 WRITING COORDINATES TO RESTART FILE AT STEP 1836000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1836000 FINISHED WRITING RESTART VELOCITIES SMD 1836100 -23.6238 -4.53083 -12.4964 0 0 -33.8081 PRESSURE: 1836100 -10451.4 305.511 333.838 305.511 -12058 -125.199 321.884 -150.422 -12482.4 GPRESSURE: 1836100 1574.66 259.091 291.161 221.374 774.718 68.2732 122.197 -1.30074 -281.365 PRESSAVG: 1836100 834.474 140.496 231.655 140.496 266.851 56.2191 222.13 35.8949 -1146.87 GPRESSAVG: 1836100 837.262 141.157 221.12 138.003 283.086 50.2498 214.284 46.8448 -1148.33 ENERGY: 1836100 6274.8007 12276.7201 5028.0836 245.0617 -113754.4502 1560.0077 2.9866 0.0000 35323.1513 -53043.6385 309.4795 -88366.7898 -52865.1409 309.3280 -11663.9428 689.3391 454553.3321 -15.1831 -9.3285 SMD 1836200 -23.2112 -4.80846 -12.6365 0 0 -24.1419 PRESSURE: 1836200 -12080.1 192.225 727.718 192.225 -13102.7 -106.902 721.53 -128.76 -14250.4 GPRESSURE: 1836200 -89.4699 140.315 512.952 98.3378 -662.337 205.493 352.333 -28.1789 -2181.06 PRESSAVG: 1836200 808.567 105.163 218.023 105.163 285.473 107.884 212.685 84.8794 -1075.63 GPRESSAVG: 1836200 810.476 106.103 216.089 124.534 274.047 113.442 213.802 84.8354 -1077.95 ENERGY: 1836200 6419.5992 12221.3627 5045.8342 264.3200 -113254.3159 972.4351 3.2016 0.0000 35326.2470 -53001.3161 309.5066 -88327.5631 -52809.2310 310.0805 -13144.3805 -977.6234 456266.3312 6.1358 2.1897 LDB: ============= START OF LOAD BALANCING ============== 42783.4 LDB: ============== END OF LOAD BALANCING =============== 42783.4 SMD 1836300 -22.8702 -4.71202 -12.5271 0 0 -31.8158 PRESSURE: 1836300 -11653.4 226.05 670.756 226.05 -11544 -83.7806 657.002 -99.211 -13342.9 GPRESSURE: 1836300 994.784 90.5484 378.907 -5.37872 662.412 108.524 284.334 17.1171 -940.046 PRESSAVG: 1836300 826.097 42.4667 230.107 42.4667 227.151 17.5333 218.666 -1.62775 -1107.66 GPRESSAVG: 1836300 826.823 42.8213 240.654 25.548 220.651 10.2552 202.157 -3.39075 -1105.86 ENERGY: 1836300 6474.6925 12280.1130 5010.2645 254.5813 -113647.0035 1439.5827 3.5419 0.0000 35234.6436 -52949.5842 308.7040 -88184.2278 -52763.7489 309.6481 -12180.1213 239.0497 455223.7594 -18.1370 -19.4627 LDB: ============= START OF LOAD BALANCING ============== 42785.7 LDB: TIME 42785.7 LOAD: AVG 1.54122 MAX 1.59581 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25741 LDB: TIME 42785.7 LOAD: AVG 1.54122 MAX 1.59581 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25741 LDB: ============== END OF LOAD BALANCING =============== 42785.7 SMD 1836400 -22.8159 -4.57832 -12.0438 0 0 -65.4637 PRESSURE: 1836400 -12146.3 -262.353 260.641 -262.353 -11947.6 6.67229 250.051 -16.477 -13036 GPRESSURE: 1836400 769.754 -114.186 176.503 -241.275 375.416 216.247 210.148 42.2448 -735.056 PRESSAVG: 1836400 828.965 41.6581 211.416 41.6581 296.677 105.544 201.311 90.0961 -1157.44 GPRESSAVG: 1836400 826.045 41.0271 205.416 50.6394 304.555 93.3013 212.078 80.1588 -1160.32 ENERGY: 1836400 6400.5260 12237.1006 5031.6704 264.4344 -113615.7159 1374.9449 2.5214 0.0000 35390.0321 -52914.4862 310.0655 -88304.5183 -52730.9072 309.8353 -12376.6309 136.7045 455506.6249 -10.5991 -9.9060 SMD 1836500 -23.2361 -4.44393 -11.7102 0 0 -88.7095 PRESSURE: 1836500 -11600.7 113.3 -112.347 113.3 -11489.7 -115.169 -127.19 -136.372 -12654.6 GPRESSURE: 1836500 704.875 -15.7227 -27.6305 82.4816 410.303 63.1216 67.2255 13.8347 -674.695 PRESSAVG: 1836500 748.803 86.5385 99.0836 86.5385 362.984 43.248 83.293 18.4426 -1130.64 GPRESSAVG: 1836500 749.375 86.8572 105.023 80.5712 357.838 41.0297 94.393 33.7046 -1132.13 ENERGY: 1836500 6478.1805 12272.4218 5009.1536 226.1728 -113521.5213 1248.7057 3.6065 0.0000 35344.9376 -52938.3428 309.6704 -88283.2804 -52750.3791 310.4524 -11915.0342 146.8276 455513.9345 -6.2858 -8.3068 SMD 1836600 -23.6253 -4.01983 -11.7826 0 0 -83.7507 PRESSURE: 1836600 -11907.6 130.229 334.641 130.229 -12286.9 -263.041 326.325 -284.43 -13125.2 GPRESSURE: 1836600 293.743 60.0037 328.923 -18.4707 -20.1974 -474.248 134.201 -337.648 -1057.46 PRESSAVG: 1836600 716.022 -8.20748 104.772 -8.20748 318.753 53.678 98.7882 33.5439 -946.506 GPRESSAVG: 1836600 702.62 -4.02025 99.6423 -14.9819 325.247 65.6492 94.1063 22.053 -941.525 ENERGY: 1836600 6494.9134 12243.7170 5011.6571 250.5235 -112980.2383 972.1581 1.9619 0.0000 35102.4266 -52902.8806 307.5456 -88005.3073 -52719.7315 309.0659 -12439.8957 -261.3037 456322.1160 29.4232 28.7805 SMD 1836700 -23.2162 -4.02936 -12.1767 0 0 -56.4401 PRESSURE: 1836700 -11729.5 -282.529 51.2004 -282.529 -11674.7 -212.335 54.9691 -220.74 -13552.7 GPRESSURE: 1836700 720.178 -35.2521 26.5485 15.8686 297.379 -441.076 157.284 -83.3501 -1280.95 PRESSAVG: 1836700 669.229 -27.3983 87.725 -27.3983 322.522 62.7492 86.6219 48.134 -1058.43 GPRESSAVG: 1836700 680.669 -37.2496 90.3455 -7.78798 325.31 59.4165 79.6899 48.0854 -1054.25 ENERGY: 1836700 6495.2953 12350.9466 5005.5418 265.9170 -113396.5416 1049.3530 1.5563 0.0000 35355.3191 -52872.6126 309.7613 -88227.9316 -52685.6494 309.5563 -12318.9814 -87.7984 455443.2461 -22.2275 -16.0899 SMD 1836800 -23.2588 -4.63889 -12.7615 0 0 -15.8757 PRESSURE: 1836800 -11386 4.80432 -66.2609 4.80432 -11236.1 -242.237 -57.4655 -250.766 -12861.5 GPRESSURE: 1836800 999.393 334.429 -122.004 70.8504 715.631 -113.025 -26.1073 -112.752 -1047.39 PRESSAVG: 1836800 771.964 86.5289 69.9512 86.5289 318.602 -23.7086 76.1463 -31.994 -1116.48 GPRESSAVG: 1836800 775.277 100.188 70.4729 67.8309 321.122 -21.0464 75.6453 -31.3389 -1126.78 ENERGY: 1836800 6404.5687 12214.0815 5077.1357 260.9301 -113593.5946 1174.0457 1.0487 0.0000 35424.6578 -53037.1263 310.3688 -88461.7842 -52848.8250 310.8274 -11827.8952 222.5452 455438.3699 -8.6374 -10.1276 SMD 1836900 -23.6712 -4.99879 -12.9715 0 0 -1.35531 PRESSURE: 1836900 -11593.6 -276.22 234.409 -276.22 -12022.4 212.289 235.021 200.236 -12984.5 GPRESSURE: 1836900 637.224 -234.178 131.627 52.7793 300.397 204.968 242.708 -16.6929 -980.157 PRESSAVG: 1836900 747.264 -11.4873 135.442 -11.4873 345.634 64.4803 138.45 55.2197 -1089.21 GPRESSAVG: 1836900 747.707 -22.2862 143.353 -1.30798 340.811 74.7366 138.488 58.2681 -1089.1 ENERGY: 1836900 6413.5724 12262.9479 5056.7452 235.6021 -113446.5690 1214.6096 1.0787 0.0000 35140.7045 -53121.3086 307.8810 -88262.0131 -52932.2762 309.6307 -12200.1747 -14.1787 455812.1713 1.2294 -0.1948 SMD 1837000 -23.516 -5.00394 -13.2218 0 -0 15.9663 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1837000 WRITING COORDINATES TO RESTART FILE AT STEP 1837000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1837000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1837000 -11656.8 -120.649 293.138 -120.649 -11896.1 -50.1046 285.444 -71.9116 -13055.9 GPRESSURE: 1837000 672.147 -281.554 256.363 34.2172 389.142 179.438 101.199 -55.4935 -839.936 PRESSAVG: 1837000 795.816 -35.5008 58.2437 -35.5008 344.443 44.0826 52.151 25.644 -1123.69 GPRESSAVG: 1837000 796.124 -36.6562 51.1333 -36.87 345.015 38.3272 59.0634 17.606 -1117.59 TIMING: 1837000 CPU: 42757.5, 0.0232059/step Wall: 42757.5, 0.0232059/step, 26.835 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1837000 6430.9155 12220.5297 5002.7126 230.8580 -113459.4354 1064.1460 1.4669 0.0000 35309.2847 -53199.5220 309.3580 -88508.8067 -53009.2189 309.5500 -12202.9423 73.7845 455741.1581 5.5232 7.8492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1837000 SMD 1837100 -23.5354 -5.05177 -12.9292 0 0 -4.43396 PRESSURE: 1837100 -12273.5 -78.5956 74.9432 -78.5956 -12348.6 -75.2296 70.9355 -95.3552 -13767.3 GPRESSURE: 1837100 -44.6989 -243.842 187.735 -133.719 -234.657 158.088 101.706 -97.0398 -1662.59 PRESSAVG: 1837100 733.491 -36.2129 4.03579 -36.2129 402.897 -24.3146 -2.51558 -44.8434 -1088.56 GPRESSAVG: 1837100 734.717 -38.1892 -1.46126 -36.0873 401.196 -25.4349 -1.10278 -44.0432 -1088.3 ENERGY: 1837100 6461.0424 12117.6713 5006.5038 255.1015 -113286.1014 1041.3480 2.8928 0.0000 35237.7652 -53163.7765 308.7314 -88401.5416 -52974.5252 309.5719 -12796.4930 -647.3160 456205.6953 15.9437 15.8727 SMD 1837200 -23.9487 -4.97209 -12.4658 0 0 -36.6971 PRESSURE: 1837200 -11853.2 273.669 -49.4376 273.669 -11962.1 5.67384 -54.0351 -10.3273 -13747.1 GPRESSURE: 1837200 327.411 209.496 -45.5916 231.994 294.249 10.4517 -11.8625 94.6524 -1239.73 PRESSAVG: 1837200 676.464 -32.9369 80.0222 -32.9369 474.255 99.2445 77.3591 83.0781 -1180.33 GPRESSAVG: 1837200 672.552 -35.3942 70.6243 -27.2021 469.481 94.0329 83.2522 92.9718 -1177.79 ENERGY: 1837200 6438.8851 12236.8895 5048.5660 266.1202 -113517.4197 1175.6896 2.4403 0.0000 35188.7842 -53160.0449 308.3022 -88348.8291 -52973.3369 309.1263 -12520.7922 -206.0245 455453.6084 -9.8697 -11.9203 SMD 1837300 -24.265 -4.98405 -12.2065 0 0 -54.7819 PRESSURE: 1837300 -11806.5 294.634 335.947 294.634 -11973.1 10.7617 325.718 -7.22408 -13697.8 GPRESSURE: 1837300 441.492 85.8483 212.295 221.867 -136.861 57.6666 47.3294 43.8803 -1390.02 PRESSAVG: 1837300 747.663 73.021 69.9208 73.021 395.489 104.2 67.7025 88.1323 -1221.29 GPRESSAVG: 1837300 746.29 75.6642 83.3252 65.7611 402.2 106.418 50.0918 84.1614 -1219.33 ENERGY: 1837300 6519.4086 12205.2012 4990.0578 246.5726 -113404.3632 1032.8760 2.6381 0.0000 35224.4697 -53183.1393 308.6149 -88407.6090 -53003.3362 309.1978 -12492.4875 -361.7973 455507.4852 -26.0463 -23.6127 SMD 1837400 -24.316 -4.94179 -12.1792 0 0 -56.748 PRESSURE: 1837400 -11340 -71.7359 226.012 -71.7359 -11220.3 -155.877 201.123 -176.466 -13039.7 GPRESSURE: 1837400 834.372 -108.328 98.8559 -36.683 459.055 -218.836 129.98 -204.909 -1013.79 PRESSAVG: 1837400 683.808 -79.4173 147.1 -79.4173 472.618 84.6572 127.591 62.2985 -1267.78 GPRESSAVG: 1837400 690.832 -75.8865 143.034 -75.0201 468.067 82.9958 129.963 60.2048 -1273.7 ENERGY: 1837400 6361.3091 12209.4405 5012.0325 228.0655 -113233.5613 1077.0358 3.4911 0.0000 35239.9635 -53102.2233 308.7506 -88342.1867 -52906.3660 309.4501 -11866.6767 93.2108 455451.4555 -37.1181 -38.2666 SMD 1837500 -23.7015 -4.38821 -12.0451 0 0 -66.1393 PRESSURE: 1837500 -11936 -386.738 254.563 -386.738 -11549.4 158.073 232.546 133.414 -12969.5 GPRESSURE: 1837500 737.74 -368.52 100.109 -196.921 743.419 151.343 182.544 131.147 -932.461 PRESSAVG: 1837500 699.553 -10.8377 118.847 -10.8377 496.491 43.7549 93.9605 22.842 -1159.92 GPRESSAVG: 1837500 696.283 -11.9027 130.153 -8.4671 506.933 40.0825 88.9925 26.6102 -1155.2 ENERGY: 1837500 6449.8566 12222.3348 5018.5449 261.8422 -113337.5350 1098.9829 2.9400 0.0000 35213.0274 -53070.0062 308.5146 -88283.0336 -52882.7347 309.2584 -12151.6280 182.8995 455110.2984 12.0422 16.0056 SMD 1837600 -23.0907 -4.14626 -12.0693 0 0 -64.5229 PRESSURE: 1837600 -11399.8 162.715 268.5 162.715 -11788.9 122.092 259.583 89.0434 -13772.2 GPRESSURE: 1837600 683.525 95.1443 193.911 115.448 239.996 8.60719 -204.125 22.5886 -1528.88 PRESSAVG: 1837600 817.728 -30.4202 214.294 -30.4202 410.975 -32.4838 200.072 -60.9102 -1182.07 GPRESSAVG: 1837600 813.34 -19.8263 211.694 -27.8291 402.397 -18.0113 202.03 -60.6075 -1187.52 ENERGY: 1837600 6492.8312 12243.8873 5030.0429 240.2584 -113495.4950 1061.3476 3.7226 0.0000 35290.8572 -53132.5477 309.1965 -88423.4049 -52944.1396 309.0243 -12320.3309 -201.7854 455392.7488 15.5436 9.4051 SMD 1837700 -23.4844 -4.39563 -11.784 0 0 -84.4143 PRESSURE: 1837700 -12022.4 -39.7394 374.153 -39.7394 -11433.9 78.8965 366.802 58.2119 -12703.5 GPRESSURE: 1837700 474.586 50.1954 189.782 70.1565 777.493 281.014 212.086 122.349 -540.907 PRESSAVG: 1837700 720.01 -60.3445 205.982 -60.3445 429.325 9.60473 198.283 -18.8751 -1177.45 GPRESSAVG: 1837700 721.378 -68.6903 199.816 -63.387 436.456 4.96976 198.34 -28.5265 -1179.25 ENERGY: 1837700 6316.2221 12221.7918 5004.3580 261.1674 -113619.5959 1408.1469 2.9869 0.0000 35190.6427 -53214.2801 308.3185 -88404.9229 -53025.6401 309.6182 -12053.3125 237.0573 455144.0521 -9.3705 -7.1380 SMD 1837800 -23.2064 -4.94312 -12.338 0 0 -45.9929 PRESSURE: 1837800 -11560.3 386.685 334.164 386.685 -11412.6 -288.708 334.197 -302.979 -13369.7 GPRESSURE: 1837800 728.587 141.242 165.061 271.464 689.759 -191.52 160.266 -278.516 -1149.27 PRESSAVG: 1837800 753.468 33.2599 141.766 33.2599 437.45 5.98033 140.803 -8.91262 -1180.24 GPRESSAVG: 1837800 751.972 30.6995 148.436 30.926 439.776 0.640644 146.571 5.50274 -1180.01 ENERGY: 1837800 6440.9679 12273.5217 4948.2664 258.2250 -113468.9999 1113.4073 1.8689 0.0000 35295.2161 -53137.5266 309.2347 -88432.7427 -52949.4520 308.5606 -12114.2285 89.6936 455874.0890 3.5589 3.9112 SMD 1837900 -22.9534 -5.30251 -13.3122 0 -0 21.6221 PRESSURE: 1837900 -11244.7 13.2751 145.173 13.2751 -11756.7 -45.9553 129.231 -54.1009 -13380.1 GPRESSURE: 1837900 556.238 95.5095 54.3646 8.08347 227.031 -16.9303 145.377 78.015 -1164.66 PRESSAVG: 1837900 849.173 29.0067 210.811 29.0067 365.741 -94.3123 199.02 -104.425 -1209.51 GPRESSAVG: 1837900 843.429 29.5768 205.919 39.9007 368.02 -91.9542 196.028 -105.833 -1210.35 ENERGY: 1837900 6405.8666 12324.4019 5046.0635 254.0462 -113542.7371 1235.6977 1.9922 0.0000 35202.4520 -53072.2170 308.4220 -88274.6690 -52880.1347 309.1157 -12127.1641 -127.1296 456660.1870 1.8027 0.3660 SMD 1838000 -22.8218 -5.49187 -12.6528 0 0 -24.2644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1838000 -11178.3 14.0785 -47.8602 14.0785 -11926.5 -84.7344 -72.6175 -93.4343 -13790.8 GPRESSURE: 1838000 910.8 15.9818 41.515 -27.1054 180.693 -37.193 67.3827 -177.031 -1389.86 PRESSAVG: 1838000 771.11 -1.62879 148.396 -1.62879 378.791 42.8893 132.52 33.5453 -1117.85 GPRESSAVG: 1838000 779.18 5.8751 155.929 -14.6258 374.395 45.3083 129.786 38.0687 -1114.63 TIMING: 1838000 CPU: 42780.7, 0.0231864/step Wall: 42780.7, 0.0231864/step, 26.806 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1838000 6412.1254 12180.2867 5038.6497 240.6619 -113757.5753 1399.9186 2.0831 0.0000 35469.1591 -53014.6909 310.7587 -88483.8499 -52823.6496 309.8989 -12298.5394 -99.4567 456198.0823 10.6848 12.9814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1838000 WRITING COORDINATES TO DCD FILE AT STEP 1838000 WRITING COORDINATES TO RESTART FILE AT STEP 1838000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1838000 FINISHED WRITING RESTART VELOCITIES SMD 1838100 -23.2399 -5.55669 -12.9656 0 0 -2.59902 PRESSURE: 1838100 -11355.1 -43.7218 -93.8708 -43.7218 -12188.2 198.669 -111.168 201.846 -13376.4 GPRESSURE: 1838100 665.642 -149.504 88.1134 -15.807 57.1575 74.8555 187.061 131.944 -1251.96 PRESSAVG: 1838100 703.812 -44.2688 77.6706 -44.2688 265.873 65.9983 57.2694 62.8241 -1010.27 GPRESSAVG: 1838100 706.072 -54.9912 71.134 -49.8908 266.778 65.9456 68.0639 56.9935 -1017.82 ENERGY: 1838100 6462.4112 12188.4082 5036.9167 239.0676 -113265.4527 956.2354 1.8919 0.0000 35231.1138 -53149.4078 308.6731 -88380.5217 -52957.5460 309.3607 -12306.5553 -176.3863 456508.0105 -13.5284 -14.9899 SMD 1838200 -23.264 -5.46167 -12.9061 0 0 -6.80344 PRESSURE: 1838200 -10522.1 -138.536 147.357 -138.536 -11591.9 -118.946 137.201 -121.218 -13173.7 GPRESSURE: 1838200 1346.59 -164.536 338.124 -202.681 630.016 -248.565 172.184 -63.2931 -1235.02 PRESSAVG: 1838200 883.81 -62.3547 114.068 -62.3547 316.518 47.9887 96.8253 44.8584 -1236.26 GPRESSAVG: 1838200 880.262 -53.4628 108.098 -56.4439 321.844 43.5309 97.3539 52.0592 -1232.38 ENERGY: 1838200 6428.5672 12223.6786 5002.1966 244.3206 -113811.1128 1504.1490 2.7309 0.0000 35259.5390 -53145.9308 308.9222 -88405.4698 -52964.4015 308.1261 -11762.5863 247.1942 455744.3922 -11.9773 -10.0904 SMD 1838300 -22.9942 -5.38426 -12.4509 0 0 -38.4955 PRESSURE: 1838300 -11454 141.669 -184.969 141.669 -11731.7 335.368 -198.633 332.452 -13906.8 GPRESSURE: 1838300 760.513 242.665 -139.194 97.3135 328.924 73.678 -164.384 73.8254 -1613.56 PRESSAVG: 1838300 764.533 -75.6527 85.452 -75.6527 437.517 61.9457 70.5513 59.7702 -1233.09 GPRESSAVG: 1838300 766.449 -74.1901 92.0995 -70.4487 433.15 64.7063 62.9625 45.0817 -1229.71 ENERGY: 1838300 6314.5070 12226.8182 4984.6719 225.6647 -113166.3586 856.9968 2.3472 0.0000 35365.1131 -53190.2396 309.8471 -88555.3527 -53006.9902 309.0410 -12364.1761 -174.7082 455723.2009 -10.3480 -10.0358 SMD 1838400 -22.8419 -5.51921 -12.6211 0 0 -26.7391 PRESSURE: 1838400 -11144.5 319.467 -33.2056 319.467 -11451.7 114.266 -42.1021 98.6647 -13932.5 GPRESSURE: 1838400 986.829 209.8 -1.95081 205.877 620.226 26.7251 54.0829 -134.053 -1405.71 PRESSAVG: 1838400 806.178 52.2648 116.071 52.2648 422.97 -24.8218 103.186 -35.2883 -1188.35 GPRESSAVG: 1838400 803.895 54.5905 116.266 49.3587 414.15 -30.7849 109.681 -27.2077 -1184.47 ENERGY: 1838400 6389.5300 12238.7745 4962.2996 240.0244 -113303.8916 1182.6264 1.3031 0.0000 35126.2025 -53163.1310 307.7539 -88289.3335 -52976.7132 308.2547 -12176.2348 67.1139 455729.6661 13.6006 11.1933 SMD 1838500 -23.0532 -5.61268 -12.6955 0 0 -21.6412 PRESSURE: 1838500 -11138.4 -94.4011 -108.798 -94.4011 -11380.3 12.33 -114.144 -11.0264 -13694.2 GPRESSURE: 1838500 883.744 -112.882 56.8419 -245.031 494.838 1.4063 22.1948 86.8371 -1026.39 PRESSAVG: 1838500 867.672 -11.9478 233.634 -11.9478 530.766 83.5026 227.924 61.6379 -1353.8 GPRESSAVG: 1838500 861.524 -17.9697 230.607 -15.1022 534.193 90.4725 238.292 60.2694 -1357.56 ENERGY: 1838500 6396.1573 12277.3801 4958.0110 243.2972 -113094.2454 1017.4775 3.7282 0.0000 35142.8058 -53055.3884 307.8994 -88198.1942 -52867.6887 308.2052 -12071.0029 117.3977 455245.7023 14.8790 12.7183 SMD 1838600 -23.3562 -5.9649 -12.7865 0 0 -15.3921 PRESSURE: 1838600 -11096.1 56.4109 -81.1215 56.4109 -12569.6 107.278 -95.3268 94.2373 -13907.2 GPRESSURE: 1838600 872.496 -175.462 -112.475 -22.3425 -171.171 150.148 -247.048 29.0252 -1251.68 PRESSAVG: 1838600 806.777 -37.7551 154.477 -37.7551 354.009 38.7172 144.355 24.886 -1167.74 GPRESSAVG: 1838600 811.555 -45.6685 154.928 -39.1656 354.79 29.8086 128.141 30.6124 -1163.67 ENERGY: 1838600 6373.4360 12291.9432 5016.4633 256.2570 -113240.4345 972.7271 3.1888 0.0000 35307.4168 -53019.0024 309.3416 -88326.4192 -52832.0767 309.0251 -12524.3158 -183.4515 454971.2141 -2.3198 0.8899 SMD 1838700 -23.018 -6.31716 -13.0886 0 -0 5.53057 PRESSURE: 1838700 -11613.7 69.5329 218.281 69.5329 -11861.7 45.8753 200.693 30.2593 -13205.7 GPRESSURE: 1838700 565.36 131.151 45.6118 71.768 475.694 198.035 173.07 -131.617 -839.517 PRESSAVG: 1838700 861.015 -4.47296 116.098 -4.47296 292.419 106.834 101.809 88.7569 -1177.22 GPRESSAVG: 1838700 861.275 -3.69926 125.385 -1.93666 295.699 102.792 102.489 86.0676 -1186.03 ENERGY: 1838700 6378.6989 12340.2373 5041.2359 246.8762 -113193.1749 1036.7258 3.1600 0.0000 35112.2001 -53034.0407 307.6313 -88146.2408 -52848.5993 308.9475 -12227.0721 67.1787 454833.6070 -7.9292 -9.6859 SMD 1838800 -22.5022 -6.61761 -13.2041 0 -0 13.4885 PRESSURE: 1838800 -11484.5 254.743 355.807 254.743 -11803.4 -115.985 322.821 -127.556 -13066.4 GPRESSURE: 1838800 889.242 98.0438 500.8 322.38 671.898 -68.5515 319.019 17.7943 -921.91 PRESSAVG: 1838800 813.206 30.9026 179.084 30.9026 324.689 170.712 150.7 155.554 -1062.88 GPRESSAVG: 1838800 810.577 39.4186 180.501 23.2329 320.596 181.242 165.823 146.155 -1056.16 ENERGY: 1838800 6479.8265 12214.0895 4959.8542 248.9583 -113415.5571 1140.4581 3.1145 0.0000 35216.9058 -53152.3502 308.5486 -88369.2560 -52965.4256 309.9154 -12118.0868 213.0764 454973.0529 25.0042 25.0058 SMD 1838900 -22.3391 -7.00765 -12.9911 0 0 -1.3839 PRESSURE: 1838900 -11194.6 252.33 433.958 252.33 -12159.8 221.215 398.021 201.447 -13353.4 GPRESSURE: 1838900 1108.63 197.952 343.755 12.1539 183.113 75.421 393.691 -26.519 -1162.76 PRESSAVG: 1838900 782.968 159.57 185.065 159.57 265.291 143.817 151.556 128.915 -1105.87 GPRESSAVG: 1838900 783.808 163.376 186.018 161.779 262.138 138.242 136.799 132.167 -1110.87 ENERGY: 1838900 6459.2293 12281.1139 5028.6352 248.6643 -113517.5155 1226.1630 3.8148 0.0000 35203.1757 -53066.7194 308.4283 -88269.8951 -52878.0396 309.1811 -12235.9061 42.9918 455725.5494 -19.2033 -21.6415 SMD 1839000 -22.4104 -7.1349 -13.1796 0 -0 11.6455 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1839000 -11405.8 63.5767 313.822 63.5767 -12107.1 63.0694 284.858 53.5427 -13660.3 GPRESSURE: 1839000 561.841 -121.363 31.9224 107.966 198.851 -57.4184 157.323 14.024 -1599.09 PRESSAVG: 1839000 881.922 154.478 256.049 154.478 357.159 160.808 222.923 149.796 -1187.82 GPRESSAVG: 1839000 880.267 146.25 242.731 165.3 359.93 160.851 224.922 153.049 -1187.19 TIMING: 1839000 CPU: 42803.9, 0.023195/step Wall: 42803.9, 0.023195/step, 26.8096 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1839000 6453.0721 12202.1432 5006.8398 259.5596 -113436.5149 1084.9910 3.7511 0.0000 35284.1348 -53142.0234 309.1376 -88426.1582 -52956.1725 309.8258 -12391.0673 -279.4658 456548.1869 17.0886 17.6684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1839000 WRITING COORDINATES TO DCD FILE AT STEP 1839000 WRITING COORDINATES TO RESTART FILE AT STEP 1839000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1839000 FINISHED WRITING RESTART VELOCITIES SMD 1839100 -22.3548 -7.20287 -12.8247 0 0 -13.0817 PRESSURE: 1839100 -11378.8 -30.4335 442.69 -30.4335 -11134.5 319.652 413.4 301.809 -13303.7 GPRESSURE: 1839100 831.431 8.41866 276.125 110.193 811.222 137.977 349.997 176.16 -1119.67 PRESSAVG: 1839100 788.187 63.5181 189.81 63.5181 391.131 56.0883 159.868 39.6616 -1198.54 GPRESSAVG: 1839100 787.933 65.8327 195.348 66.2956 399.299 62.6435 162.384 43.8538 -1204.81 ENERGY: 1839100 6370.0703 12167.3453 5013.9143 260.7124 -113343.8111 1282.5491 3.4607 0.0000 35275.0598 -52970.6991 309.0581 -88245.7590 -52787.2004 309.3275 -11939.0304 174.3287 456596.8042 -6.4078 -5.8611 SMD 1839200 -22.6018 -7.09578 -12.7782 0 0 -16.3842 PRESSURE: 1839200 -11038.5 -7.13032 336.378 -7.13032 -11598.2 143.158 315.945 125.436 -14028.1 GPRESSURE: 1839200 924.782 -78.0344 94.1396 -43.1768 290.499 87.3146 73.3349 195.459 -1583.55 PRESSAVG: 1839200 873.54 42.8993 189.227 42.8993 410.102 168.167 161.915 148.474 -1257.08 GPRESSAVG: 1839200 878.037 50.9632 187.455 39.5577 398.356 162.604 155.047 143.344 -1250.63 ENERGY: 1839200 6412.5129 12232.1353 5040.4201 248.7721 -113348.6837 1122.1297 3.6080 0.0000 35361.1204 -52927.9853 309.8121 -88289.1056 -52741.7111 309.5348 -12221.5916 -122.7571 456726.2018 8.8534 8.5891 SMD 1839300 -22.2839 -6.51208 -12.7671 0 0 -17.2255 PRESSURE: 1839300 -10968.5 118.561 192.855 118.561 -12180.6 102.011 163.151 91.3794 -13571.4 GPRESSURE: 1839300 1135.49 159.099 67.871 103.926 214.314 161.726 77.0985 290 -1258.86 PRESSAVG: 1839300 937.78 13.1893 132.459 13.1893 446.683 236.98 109.741 221.74 -1384.58 GPRESSAVG: 1839300 935.94 -3.32416 131.78 7.71477 447.765 241.34 110.108 224.746 -1379.23 ENERGY: 1839300 6414.3424 12205.5446 5013.2581 239.9676 -113476.4055 1512.4175 2.8909 0.0000 35010.4826 -53077.5020 306.7401 -88087.9846 -52889.2757 309.8707 -12240.1550 30.3165 455890.9984 -0.0406 1.4929 SMD 1839400 -22.5519 -6.26906 -12.5632 0 0 -31.4609 PRESSURE: 1839400 -10700.9 -347.855 335.177 -347.855 -11476.6 14.0298 298.613 4.15312 -13171.3 GPRESSURE: 1839400 1489.54 -192.087 392.361 -117.415 1106.61 141.643 50.5611 180.49 -773.919 PRESSAVG: 1839400 868.561 96.1005 181.42 96.1005 424.676 157.439 145.046 149.189 -1301.26 GPRESSAVG: 1839400 866.913 98.3153 188.225 95.8781 436.347 156.445 146.199 146.182 -1302.27 ENERGY: 1839400 6377.1082 12107.8667 5008.0035 235.2162 -113635.1817 1496.0056 4.0590 0.0000 35257.4148 -53149.5077 308.9035 -88406.9225 -52969.5883 309.0362 -11782.9206 607.4099 455938.2921 -2.6750 0.3300 SMD 1839500 -22.2082 -6.19733 -12.6157 0 0 -27.8801 PRESSURE: 1839500 -11166.9 120.785 -221.209 120.785 -12190.2 387.767 -248.941 379.632 -13362 GPRESSURE: 1839500 726.621 -49.2153 -171.854 58.7204 86.3922 335.378 8.3835 518.104 -1275.67 PRESSAVG: 1839500 817.35 123.73 79.097 123.73 284.057 173.717 45.8612 166.495 -1198.96 GPRESSAVG: 1839500 818.555 132.143 77.6712 131.258 272.545 164.904 49.657 167.011 -1201.34 ENERGY: 1839500 6405.0086 12271.1241 5064.4822 241.9862 -113534.1149 1181.8026 3.5670 0.0000 35180.6193 -53185.5248 308.2307 -88366.1442 -52997.4104 308.6222 -12239.7227 -154.2184 457639.7481 -32.5161 -36.7464 SMD 1839600 -22.4641 -6.38296 -12.3407 0 0 -47.0557 PRESSURE: 1839600 -11151 336.481 -14.8897 336.481 -11416.4 300.706 -45.945 292.869 -13256.6 GPRESSURE: 1839600 879.534 317.679 -59.7515 249.865 622.927 53.0931 70.7709 112.683 -1103.16 PRESSAVG: 1839600 853.098 103.525 140.35 103.525 290.068 94.1172 111.791 85.9223 -1091.34 GPRESSAVG: 1839600 850.963 99.3292 141.509 107.556 297.405 97.333 118.696 81.4326 -1095.62 ENERGY: 1839600 6453.2952 12209.3971 4964.3017 244.0834 -113470.6594 1188.6233 2.9259 0.0000 35215.4747 -53192.5581 308.5361 -88408.0328 -53006.8536 308.8823 -11941.2961 133.0994 456531.1582 17.2762 17.5815 SMD 1839700 -22.67 -6.70044 -12.4315 0 0 -40.8176 PRESSURE: 1839700 -11156.5 11.8513 194.761 11.8513 -11834 209.026 166.742 202.629 -13195.3 GPRESSURE: 1839700 773.019 167.404 62.3121 245.896 220.412 -168.23 -4.07076 139.837 -1090.54 PRESSAVG: 1839700 891.576 144.747 194.413 144.747 407.401 50.34 163.175 42.7129 -1336.61 GPRESSAVG: 1839700 900.458 149.747 190.423 131.557 389.651 54.3873 148.613 42.9367 -1325.35 ENERGY: 1839700 6467.2717 12281.2621 5041.4168 266.9351 -113620.9542 1199.6013 2.8924 0.0000 35161.3816 -53200.1932 308.0622 -88361.5748 -53008.9544 309.2211 -12061.9304 -32.3712 456253.0662 -12.5448 -11.7475 SMD 1839800 -22.2229 -6.61507 -12.1799 0 0 -58.3702 PRESSURE: 1839800 -11038.9 -279.714 -113.181 -279.714 -11896.1 460.008 -145.125 450.98 -12979.7 GPRESSURE: 1839800 984.186 -86.7587 -100.828 -65.7883 430.32 360.689 -63.9236 264.366 -987.096 PRESSAVG: 1839800 761.859 52.3431 91.4606 52.3431 335.085 100.464 64.1594 95.5744 -1106.17 GPRESSAVG: 1839800 765.049 49.8072 89.688 53.3764 339.191 97.596 64.7556 98.561 -1108.32 ENERGY: 1839800 6356.8111 12300.1879 4993.5699 240.4146 -113562.5741 1330.8978 3.3861 0.0000 35105.3913 -53231.9154 307.5716 -88337.3067 -53042.0065 308.2043 -11971.5643 142.4700 455166.1094 -3.0752 -1.3601 SMD 1839900 -22.4842 -6.93057 -12.1295 0 0 -61.9401 PRESSURE: 1839900 -11781.2 -284.412 -33.3562 -284.412 -12066.9 152.41 -62.8218 139.124 -13284.9 GPRESSURE: 1839900 782.172 -233.665 -282.495 -389.001 184.028 123.042 -104.152 121.097 -1147.38 PRESSAVG: 1839900 876.468 49.4232 44.6666 49.4232 273.584 116.812 15.7107 104.289 -1122.43 GPRESSAVG: 1839900 872.181 50.2078 48.6237 55.3906 281.584 126.004 16.307 111.2 -1125.26 ENERGY: 1839900 6445.2087 12319.2626 4986.4342 238.2183 -113449.3853 1119.9443 2.5427 0.0000 35010.3987 -53327.3759 306.7393 -88337.7745 -53140.2822 307.6319 -12377.6704 -60.3926 455147.6868 9.2070 9.5026 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1840000 -22.5019 -6.6744 -12.1559 0 0 -60.1782 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1840000 -11845.5 209.4 -8.221 209.4 -12175.7 236.636 -36.4567 215.696 -14181.6 GPRESSURE: 1840000 632.755 81.5016 -24.923 288.51 126.575 369.112 -125.434 71.3615 -1609.05 PRESSAVG: 1840000 841.98 -29.4652 28.5945 -29.4652 375.386 239.313 0.252142 223.53 -1089.53 GPRESSAVG: 1840000 846.47 -30.8981 29.849 -27.5513 375.042 229.452 2.59647 226.921 -1089.84 TIMING: 1840000 CPU: 42827, 0.0231206/step Wall: 42827, 0.0231206/step, 26.7171 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840000 6476.8097 12217.1254 4983.1819 256.6728 -113477.2077 1024.5718 2.6430 0.0000 35252.0175 -53264.1856 308.8563 -88516.2032 -53074.4179 307.9544 -12734.2574 -283.2390 455468.3122 42.6104 43.8913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1840000 WRITING COORDINATES TO DCD FILE AT STEP 1840000 WRITING COORDINATES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART VELOCITIES SMD 1840100 -22.3392 -6.49171 -12.6336 0 0 -27.0521 PRESSURE: 1840100 -10826.8 -14.124 32.1519 -14.124 -11675 178.283 6.92799 160.705 -12747.6 GPRESSURE: 1840100 1390.73 73.5461 -149.941 41.5057 742.996 86.2646 -162.852 232.537 -410.045 PRESSAVG: 1840100 809.047 26.6758 107.108 26.6758 198.739 155.654 84.2404 134.569 -949.741 GPRESSAVG: 1840100 801.317 25.9849 98.7538 25.3986 197.803 159.18 81.6839 125.493 -947.606 ENERGY: 1840100 6294.7759 12230.7257 5050.9536 235.7322 -113554.2674 1260.1549 2.0866 0.0000 35229.4968 -53250.3417 308.6589 -88479.8384 -53057.8951 308.4547 -11749.7848 574.5595 454929.2981 19.3483 17.1712 SMD 1840200 -22.6471 -6.36902 -13.0606 0 -0 2.5446 PRESSURE: 1840200 -11260.6 6.63884 -476.732 6.63884 -12523 -70.526 -499.158 -87.4231 -13045.4 GPRESSURE: 1840200 922.429 27.9785 -66.6806 -77.8131 25.6191 36.7211 -359.926 155.85 -912.001 PRESSAVG: 1840200 911.743 59.9004 87.4916 59.9004 141.111 52.48 60.7428 33.2421 -1027.73 GPRESSAVG: 1840200 907.583 55.1662 98.0247 63.1907 148.876 55.0522 69.6384 35.9303 -1031.54 ENERGY: 1840200 6433.1131 12329.5830 5047.8157 234.5677 -113442.7583 1126.9673 1.7547 0.0000 34983.8437 -53285.1131 306.5067 -88268.9568 -53099.1910 307.5238 -12276.3403 12.0158 455487.3102 8.3742 8.3049 LDB: ============= START OF LOAD BALANCING ============== 42876.1 LDB: ============== END OF LOAD BALANCING =============== 42876.1 SMD 1840300 -22.4066 -5.77729 -13.0381 0 -0 0.909607 PRESSURE: 1840300 -10951.7 474.546 123.248 474.546 -11687.2 45.1434 100.809 33.7074 -12670.5 GPRESSURE: 1840300 969.364 351.626 268.105 339.282 580.717 58.5527 -18.5136 264.67 -585.83 PRESSAVG: 1840300 936.632 84.6092 120.914 84.6092 176.239 81.2867 94.4578 68.0566 -1143.79 GPRESSAVG: 1840300 939.427 88.6901 121.81 91.5908 171.526 73.0174 99.7338 71.4375 -1144.49 ENERGY: 1840300 6420.1672 12215.5333 5008.2238 233.5057 -113557.0939 1269.9805 1.6773 0.0000 35108.8500 -53299.1561 307.6019 -88408.0062 -53113.0522 307.4177 -11769.7856 321.4169 455342.0151 -10.3073 -11.1777 LDB: ============= START OF LOAD BALANCING ============== 42878.4 LDB: TIME 42878.4 LOAD: AVG 1.55243 MAX 1.59961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26851 LDB: TIME 42878.4 LOAD: AVG 1.55243 MAX 1.59961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26851 LDB: ============== END OF LOAD BALANCING =============== 42878.4 SMD 1840400 -22.8636 -5.40676 -13.0271 0 -0 0.0730583 PRESSURE: 1840400 -10925.9 27.9055 101.746 27.9055 -11647.8 -182.404 76.0861 -192.541 -13802.7 GPRESSURE: 1840400 716.864 -92.9986 119.047 27.4547 384.022 -159.023 160.715 -133.075 -1523.9 PRESSAVG: 1840400 858.458 108.556 169.234 108.556 357.351 124.754 151.286 114.072 -1140.5 GPRESSAVG: 1840400 864.203 112.452 167.944 92.0737 355.949 123.149 130.727 99.3975 -1142.19 ENERGY: 1840400 6476.8061 12311.3284 5058.3637 242.5908 -113852.0858 1484.6507 2.3854 0.0000 35029.7462 -53246.2146 306.9088 -88275.9608 -53066.3765 309.7219 -12125.4705 -141.0052 455058.9184 25.1023 25.9886 SMD 1840500 -23.3759 -5.09283 -12.9355 0 0 -6.35675 PRESSURE: 1840500 -11477.1 -45.1147 464.999 -45.1147 -12185.2 -277.877 441.71 -284.895 -13798.7 GPRESSURE: 1840500 895.922 -165.867 367.571 -59.256 21.7628 -143.283 345.23 -127.919 -1486.26 PRESSAVG: 1840500 782.165 9.74632 169.873 9.74632 287.251 66.0882 146.152 57.845 -1097.98 GPRESSAVG: 1840500 782.645 2.21358 168.351 23.597 286.91 79.8492 151.035 63.977 -1093.83 ENERGY: 1840500 6296.9708 12335.4778 5069.3085 236.4903 -113484.2091 1125.9008 1.9312 0.0000 35086.2318 -53331.8978 307.4037 -88418.1296 -53146.8983 308.6240 -12487.0043 -189.5243 455352.4629 -9.5217 -8.0907 SMD 1840600 -23.2788 -5.03925 -13.1773 0 -0 10.3734 PRESSURE: 1840600 -11702 130.155 414.334 130.155 -11757 -206.784 403.084 -212.268 -13193.1 GPRESSURE: 1840600 687.273 57.6154 222.851 92.2483 293.171 -169.152 34.965 -138.011 -1213.94 PRESSAVG: 1840600 649.702 81.962 227.505 81.962 392.244 -116.321 207.014 -121.876 -1029.11 GPRESSAVG: 1840600 648.421 82.9315 224.807 72.5427 398.692 -119.613 212.159 -116.626 -1031.91 ENERGY: 1840600 6344.3209 12360.0621 5013.8225 239.4969 -113694.4853 1290.8879 0.5426 0.0000 34983.6803 -53461.6722 306.5052 -88445.3525 -53280.9969 307.5445 -12217.3614 -77.8305 454918.3705 4.2787 5.0692 SMD 1840700 -23.0127 -4.98675 -13.0199 0 0 -0.630916 PRESSURE: 1840700 -11674.2 -356.5 330.167 -356.5 -11886.9 -346.213 319.5 -345.401 -12980 GPRESSURE: 1840700 878.34 -228.797 295.269 -172.308 250.783 -61.0284 174.575 -71.4178 -1057.21 PRESSAVG: 1840700 700.835 79.7559 85.525 79.7559 334.738 10.4668 75.1519 5.39782 -1107.8 GPRESSAVG: 1840700 693.528 76.7114 86.0196 83.1159 333.741 6.4089 77.4443 -3.86431 -1106.01 ENERGY: 1840700 6455.2189 12218.3863 5007.7338 243.8974 -113780.0219 1243.7273 1.1950 0.0000 35051.5113 -53558.3519 307.0995 -88609.8632 -53377.2406 307.9075 -12180.3494 23.9721 454291.6020 -24.0775 -26.2484 SMD 1840800 -23.1498 -5.08687 -13.1896 0 -0 11.0883 PRESSURE: 1840800 -11412.4 -104.596 80.1985 -104.596 -11702.3 -309.501 61.5641 -298.146 -13100 GPRESSURE: 1840800 928.901 -106.453 148.019 -16.4082 563.205 33.9987 257.347 -25.2838 -808.18 PRESSAVG: 1840800 764.917 -2.16195 94.3775 -2.16195 379.927 -57.0955 77.5506 -49.4023 -1129.29 GPRESSAVG: 1840800 766.428 -1.15637 102.681 -14.5686 378.665 -56.8207 77.7787 -41.554 -1121.09 ENERGY: 1840800 6374.4215 12380.1826 5002.4935 245.7906 -113983.0018 1422.4694 2.6082 0.0000 35053.1212 -53501.9148 307.1136 -88555.0360 -53322.8528 308.0597 -12071.5695 227.9752 453059.2106 5.1853 8.0005 SMD 1840900 -23.3391 -5.17961 -13.3771 0 -0 24.0445 PRESSURE: 1840900 -11040.1 -38.5859 260.11 -38.5859 -11942.3 124.773 235.496 136.743 -12985.8 GPRESSURE: 1840900 931.758 -73.8011 135.151 -152.845 237.851 118.021 302.832 140.036 -1046.83 PRESSAVG: 1840900 700.367 20.6875 89.9173 20.6875 414.252 -67.653 71.2939 -56.866 -1092.56 GPRESSAVG: 1840900 708.244 22.7052 82.1935 28.6113 415.42 -67.2903 72.9585 -57.6025 -1101.65 ENERGY: 1840900 6445.0171 12327.7146 4994.1124 269.2568 -113836.9589 1222.8168 3.1317 0.0000 35160.6189 -53414.2905 308.0555 -88574.9094 -53232.1670 308.0900 -11989.4035 40.9276 454130.8159 7.3538 7.3369 SMD 1841000 -23.3946 -5.23877 -13.3438 0 -0 21.664 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1841000 -11335.8 -109.76 481.825 -109.76 -11783.6 -112.231 464.398 -99.7947 -12617.1 GPRESSURE: 1841000 807.606 -124.345 503.933 -44.992 619.63 -304.048 282.391 -112.853 -618.477 PRESSAVG: 1841000 720.327 48.421 163.78 48.421 269.181 -62.4834 143.524 -49.9925 -1174.08 GPRESSAVG: 1841000 712.092 48.8275 154.884 45.6612 270.577 -60.6102 139.777 -51.3302 -1169.54 TIMING: 1841000 CPU: 42850.2, 0.023191/step Wall: 42850.2, 0.023191/step, 26.7921 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1841000 6359.8704 11984.4081 5037.8606 236.0468 -113812.0895 1361.6777 4.2316 0.0000 35438.5802 -53389.4141 310.4908 -88827.9943 -53190.5652 308.8735 -11912.1657 269.5864 455337.2921 -61.5243 -62.2902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1841000 WRITING COORDINATES TO DCD FILE AT STEP 1841000 WRITING COORDINATES TO RESTART FILE AT STEP 1841000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1841000 FINISHED WRITING RESTART VELOCITIES SMD 1841100 -23.587 -5.10945 -13.1346 0 -0 7.06205 PRESSURE: 1841100 -11473.9 -239.999 238.343 -239.999 -12299.3 -298.305 226.569 -285.347 -13471.1 GPRESSURE: 1841100 703.93 -191.109 -20.4158 -274.81 238.292 -217.921 101.287 -215.806 -1279.06 PRESSAVG: 1841100 845.915 -18.68 251.762 -18.68 356.453 -61.2467 234.61 -47.5285 -1102.47 GPRESSAVG: 1841100 852.238 -22.379 259.549 -16.3055 361.984 -62.7994 227.613 -48.2794 -1108.69 ENERGY: 1841100 6340.3470 12314.4790 5003.7438 253.0650 -113736.2255 1150.6671 3.4142 0.0000 35238.4318 -53432.0776 308.7372 -88670.5094 -53243.1144 307.8990 -12414.7640 -112.2779 455296.8798 33.2993 35.1786 SMD 1841200 -23.3647 -5.2037 -12.9553 0 0 -5.46524 PRESSURE: 1841200 -11929 156.235 181.795 156.235 -11909.9 269.078 179.125 273.109 -13528.7 GPRESSURE: 1841200 408.254 129.575 -100.213 53.5532 405.728 204.18 218.217 61.6951 -1436.35 PRESSAVG: 1841200 858.455 -18.7645 297.03 -18.7645 400.264 -60.4099 291.012 -53.0992 -1101.22 GPRESSAVG: 1841200 867.947 -11.8544 292.22 -21.7494 393.926 -53.2536 310.297 -51.4674 -1102.09 ENERGY: 1841200 6365.7556 12243.5623 5053.6415 227.0878 -113721.2833 1233.2426 2.0635 0.0000 35134.0887 -53461.8413 307.8230 -88595.9300 -53269.2444 307.7981 -12455.9036 -207.4568 455412.3834 52.5006 53.2603 SMD 1841300 -23.3886 -5.27561 -13.0073 0 0 -1.92671 PRESSURE: 1841300 -11425.2 202.605 139.619 202.605 -11867.8 -6.19191 126.574 0.997222 -13266.9 GPRESSURE: 1841300 1281.27 189.392 -5.24015 47.1884 613.556 119.815 -25.5825 -0.331501 -953.923 PRESSAVG: 1841300 830.281 49.2161 220.659 49.2161 352.563 6.88246 211.749 11.7929 -1196.4 GPRESSAVG: 1841300 820.039 43.3121 219.099 51.6443 342.754 6.74604 198.78 14.9188 -1185.64 ENERGY: 1841300 6435.6397 12240.3789 5020.4007 239.3263 -113973.9124 1485.2728 1.8282 0.0000 35079.5534 -53471.5123 307.3452 -88551.0657 -53290.7795 307.4400 -12186.6479 313.6326 455085.1913 -4.5201 -7.6153 SMD 1841400 -22.9388 -5.38746 -12.987 0 0 -3.40495 PRESSURE: 1841400 -11812.1 -140.94 470.518 -140.94 -11894.5 -175.918 448.388 -164.202 -13158.9 GPRESSURE: 1841400 584.504 -161.351 451.996 -233.135 293.36 -123.776 433.841 -51.4988 -921.946 PRESSAVG: 1841400 892.162 -42.4787 209.062 -42.4787 258.101 -100.253 196.073 -92.4704 -1089.42 GPRESSAVG: 1841400 888.143 -46.8095 219.877 -32.9426 262.173 -98.2988 193.875 -94.9282 -1089.26 ENERGY: 1841400 6410.5124 12204.0926 5030.4406 249.9277 -113702.9414 1329.6593 2.4400 0.0000 34996.0321 -53479.8368 306.6135 -88475.8689 -53291.3281 308.2521 -12288.4985 -14.6940 455887.3523 20.2812 20.3531 SMD 1841500 -22.9119 -5.54616 -13.1746 0 -0 9.56042 PRESSURE: 1841500 -11706.4 -87.0313 -58.5903 -87.0313 -11844.3 -118.752 -76.695 -106.679 -13770.3 GPRESSURE: 1841500 590.638 -102.423 31.8132 -118.406 389.34 189.496 1.98004 123.957 -1348.99 PRESSAVG: 1841500 822.693 -85.0795 177.233 -85.0795 295.966 -1.43854 156.93 9.75103 -1166.54 GPRESSAVG: 1841500 824.676 -73.0958 169.98 -93.0382 291.404 -8.09819 171.534 4.824 -1169.29 ENERGY: 1841500 6427.5950 12271.3510 4979.6440 232.2573 -114046.8877 1461.6834 2.3023 0.0000 35213.1961 -53458.8587 308.5161 -88672.0548 -53272.2429 308.4288 -12440.3351 -123.0026 455314.9114 -15.9599 -17.7382 SMD 1841600 -23.6255 -5.79218 -13.3073 0 -0 18.7101 PRESSURE: 1841600 -11101.3 198.162 83.8093 198.162 -11688.1 -412.135 71.0402 -396.075 -13572.6 GPRESSURE: 1841600 989.354 217.539 -29.1292 76.9464 497.417 91.4292 11.9488 109.82 -1129.31 PRESSAVG: 1841600 764.936 -16.3809 70.1634 -16.3809 407.555 -48.6696 55.0146 -33.3464 -1174.51 GPRESSAVG: 1841600 762.49 -11.45 75.4853 -12.8687 408.395 -39.7653 49.1006 -27.9201 -1175.84 ENERGY: 1841600 6458.5846 12249.8241 4993.3252 251.6084 -113798.9369 1282.2588 2.1545 0.0000 35098.8477 -53462.3337 307.5143 -88561.1813 -53277.2972 308.0485 -12120.6488 119.1543 456410.3731 -0.6715 -1.6526 SMD 1841700 -23.2708 -5.55258 -13.1038 0 -0 4.49993 PRESSURE: 1841700 -11709.8 -63.8554 -37.0458 -63.8554 -12274.1 -411.206 -52.8476 -402.061 -13583 GPRESSURE: 1841700 586.027 -73.0887 -201.1 -27.2183 133.077 -133.142 49.1541 -32.3549 -1501.22 PRESSAVG: 1841700 802.753 36.3405 -19.5566 36.3405 338.026 13.6472 -36.7785 23.4955 -1172.43 GPRESSAVG: 1841700 811.605 31.8571 -23.1933 25.4061 346.328 8.12712 -36.2072 23.1512 -1173.05 ENERGY: 1841700 6461.0215 12208.6618 5019.7180 244.6858 -113845.8564 1341.9188 1.7887 0.0000 35045.7906 -53522.2712 307.0494 -88568.0618 -53330.9192 307.6257 -12522.3107 -260.7039 456895.0898 -10.5492 -5.0404 SMD 1841800 -23.7415 -5.59017 -13.0227 0 0 -1.20493 PRESSURE: 1841800 -11775.3 440.12 -12.0578 440.12 -11797.7 -232.433 -33.7761 -235.92 -12375.2 GPRESSURE: 1841800 679.267 447.01 127.207 226.167 137.978 -169.682 119.978 -116.661 -558.093 PRESSAVG: 1841800 776.621 71.9061 170.33 71.9061 353.472 -2.43594 149.952 -0.558901 -1037.72 GPRESSAVG: 1841800 773.172 70.5379 166.193 79.3771 349.545 -17.8195 142.314 -1.7786 -1045.98 ENERGY: 1841800 6477.1283 12262.0933 4998.2974 254.6197 -113941.1533 1356.9765 2.0401 0.0000 35136.1872 -53453.8108 307.8414 -88589.9980 -53268.8603 308.5155 -11982.7270 86.3839 456016.5340 30.7911 25.5807 SMD 1841900 -23.9682 -5.13809 -13.4752 0 -0 30.169 PRESSURE: 1841900 -11537.1 -198.427 369.505 -198.427 -11726 -375.383 351.318 -377.964 -13108.9 GPRESSURE: 1841900 1000.73 -49.7593 118.635 -124.455 471.526 -206.872 444.458 -298.915 -1038.57 PRESSAVG: 1841900 737.019 69.2933 141.214 69.2933 420.716 8.98203 121.794 7.53336 -1118.09 GPRESSAVG: 1841900 737.44 66.2184 141.125 80.6708 415.957 20.7072 131.777 11.3981 -1115.71 ENERGY: 1841900 6402.5324 12340.3358 4989.1481 243.3522 -113775.7448 1308.0396 2.1261 0.0000 34988.0433 -53502.1674 306.5435 -88490.2107 -53316.2181 307.7377 -12124.0021 144.5629 455512.4125 13.2160 12.5605 SMD 1842000 -24.1248 -4.9444 -13.4261 0 -0 26.687 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1842000 -11495.3 -67.9139 176.339 -67.9139 -12061.9 -60.8281 163.11 -61.8147 -13438.9 GPRESSURE: 1842000 663.234 30.6254 50.6675 -192.662 303.601 -221.119 128.217 -190.53 -1103.26 PRESSAVG: 1842000 689.254 -74.8082 210.275 -74.8082 398.936 -77.0349 193.055 -79.5138 -1110.94 GPRESSAVG: 1842000 685.733 -83.8706 203.534 -75.0904 415.824 -73.1951 194.292 -93.6863 -1105.94 TIMING: 1842000 CPU: 42873.4, 0.023188/step Wall: 42873.4, 0.023188/step, 26.7821 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1842000 6499.7401 12283.2050 5009.4049 244.0766 -114045.1799 1301.8390 1.1496 0.0000 35228.6567 -53477.1080 308.6516 -88705.7646 -53289.4721 308.1858 -12332.0291 -45.4762 454767.5743 -7.5851 -1.4600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1842000 WRITING COORDINATES TO DCD FILE AT STEP 1842000 WRITING COORDINATES TO RESTART FILE AT STEP 1842000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1842000 FINISHED WRITING RESTART VELOCITIES SMD 1842100 -23.757 -4.84924 -12.921 0 0 -8.47583 PRESSURE: 1842100 -11454.5 274.957 365.427 274.957 -11649.1 -349.922 350.427 -348.731 -13362.1 GPRESSURE: 1842100 588.604 240.448 178.992 164.299 401.47 -135.586 280.21 36.4254 -1040.19 PRESSAVG: 1842100 775.92 35.4901 118.692 35.4901 492.181 -16.057 104.084 -15.4357 -1249.52 GPRESSAVG: 1842100 779.329 57.5191 133.863 23.2956 479.775 -15.7739 101.772 -8.05718 -1248.56 ENERGY: 1842100 6487.5122 12197.2335 5035.5403 248.0724 -113537.9993 1071.5993 1.5011 0.0000 35029.7447 -53466.7958 306.9088 -88496.5405 -53286.6568 308.0273 -12155.2462 -16.7054 454812.9715 6.1927 3.5156 SMD 1842200 -23.1888 -4.4426 -12.7813 0 0 -18.2543 PRESSURE: 1842200 -11434.8 -75.7827 80.1527 -75.7827 -11582.4 67.0442 50.2431 59.2764 -13040.4 GPRESSURE: 1842200 967.527 119.915 48.8417 -119.085 706.294 139.487 187.065 188.761 -860.248 PRESSAVG: 1842200 754.143 48.8699 198.227 48.8699 368.699 -18.494 176.853 -20.4409 -1180.62 GPRESSAVG: 1842200 754.872 41.3677 197.369 47.9182 366.117 -19.7055 169.228 -22.0643 -1182.72 ENERGY: 1842200 6464.2250 12261.4935 5050.6493 265.4125 -113623.8850 1130.6272 3.2334 0.0000 34974.4525 -53473.7916 306.4244 -88448.2441 -53290.2841 308.0960 -12019.1882 271.1909 454432.9122 -19.2604 -20.5768 SMD 1842300 -23.164 -4.29559 -12.6874 0 0 -24.8477 PRESSURE: 1842300 -11395.3 130.42 342.656 130.42 -12367.2 110.659 326.432 100.148 -14060.6 GPRESSURE: 1842300 733.115 -73.3049 305.521 148.454 -180.977 7.4778 109.849 231.904 -1779.37 PRESSAVG: 1842300 879.132 -71.2973 137.271 -71.2973 422.211 6.27437 111.339 -2.78954 -1149.6 GPRESSAVG: 1842300 876.934 -72.5113 136.423 -65.8722 422.253 -1.40719 109.878 -2.8384 -1140.36 ENERGY: 1842300 6538.9992 12177.6181 5054.2692 239.6406 -113756.3123 1190.2908 1.9117 0.0000 35091.1724 -53462.4102 307.4470 -88553.5826 -53271.8365 308.5527 -12607.7133 -409.0784 454794.0948 50.5811 52.9421 SMD 1842400 -23.4065 -4.50138 -12.4024 0 0 -44.7153 PRESSURE: 1842400 -11417.4 -109.761 106.132 -109.761 -11679.4 -272.067 95.1435 -287.585 -13563.7 GPRESSURE: 1842400 707.465 -310.101 -85.572 -68.6456 316.456 -14.918 -124.267 -266.245 -1451.46 PRESSAVG: 1842400 819.435 -40.2678 165.341 -40.2678 359.786 -50.3537 151.421 -62.4774 -1266.89 GPRESSAVG: 1842400 819.071 -42.3979 167.997 -43.5261 363.052 -53.3558 153.292 -55.6287 -1284.88 ENERGY: 1842400 6435.4191 12280.5737 5064.9257 243.8711 -113663.3562 1063.4780 2.7035 0.0000 35050.5557 -53521.8293 307.0912 -88572.3850 -53333.4164 308.0743 -12220.1367 -142.5123 455034.6856 -29.2229 -34.2510 SMD 1842500 -23.2849 -4.09474 -12.5515 0 0 -34.4235 PRESSURE: 1842500 -11057.4 -126.007 275.733 -126.007 -12202.3 -156.098 262.222 -172.657 -13353.9 GPRESSURE: 1842500 1002 62.7518 223.573 -97.9437 252.618 -42.4095 82.6537 2.77691 -1118.83 PRESSAVG: 1842500 835.131 -88.8985 188.479 -88.8985 409.824 40.2699 175.761 20.9099 -1147.62 GPRESSAVG: 1842500 833.007 -97.028 181.18 -75.6308 409.042 51.5033 171.773 13.9811 -1141.67 ENERGY: 1842500 6405.4785 12280.9935 5017.3178 245.8829 -113687.9408 1133.9311 2.3774 0.0000 35146.0022 -53455.9574 307.9274 -88601.9596 -53268.4261 306.9143 -12204.5444 45.2631 454818.0522 32.4441 33.4598 SMD 1842600 -22.8007 -4.10485 -12.8479 0 0 -13.9061 PRESSURE: 1842600 -11399.8 86.4881 71.9861 86.4881 -11572 -319.879 55.2273 -339.355 -13056.3 GPRESSURE: 1842600 782.086 -221.584 189.488 80.9558 867.778 -120.059 199.768 -23.8346 -953.466 PRESSAVG: 1842600 843.593 63.347 115.712 63.347 389.526 -57.6569 99.1502 -75.558 -1238.73 GPRESSAVG: 1842600 843.845 71.5681 119.125 54.7473 390.062 -59.0424 110.041 -87.1909 -1230.73 ENERGY: 1842600 6386.3339 12236.0996 5017.2057 245.2767 -113884.0523 1476.2129 2.0009 0.0000 35052.3489 -53468.5736 307.1069 -88520.9226 -53284.3627 307.8675 -12009.3722 232.1328 454331.7789 -1.8711 1.0588 SMD 1842700 -23.147 -4.09965 -12.8054 0 0 -16.9219 PRESSURE: 1842700 -11027.3 -151.675 84.9957 -151.675 -11741.1 -64.6562 70.9699 -79.1008 -13013 GPRESSURE: 1842700 1058.44 -186.867 98.1724 -2.66226 571.531 179.59 157.176 234.817 -1148.54 PRESSAVG: 1842700 850.717 -60.7061 116.987 -60.7061 333.438 -48.1667 101.918 -66.9661 -1244.75 GPRESSAVG: 1842700 847.491 -55.0701 124.147 -66.3169 336.083 -53.2704 96.2355 -51.6162 -1251.2 ENERGY: 1842700 6290.0404 12301.6176 5066.4374 224.9513 -113636.4656 1197.6998 1.6144 0.0000 35108.4398 -53445.6650 307.5983 -88554.1048 -53255.7616 307.8222 -11927.1555 160.4779 454332.7429 -20.1975 -22.5410 SMD 1842800 -23.9261 -3.80027 -12.9108 0 0 -9.66893 PRESSURE: 1842800 -11450.4 -377.573 128.541 -377.573 -11437.7 -220.101 103.151 -243.974 -13650.9 GPRESSURE: 1842800 1004.93 -104.612 137.23 -184.904 595.608 94.4281 189.175 42.4296 -1346.24 PRESSAVG: 1842800 800.839 -95.635 144.272 -95.635 410.398 -69.3364 125.352 -87.6544 -1122.53 GPRESSAVG: 1842800 806.224 -96.4304 138.052 -85.1623 414.276 -61.4353 126.676 -84.6144 -1121.21 ENERGY: 1842800 6337.4443 12249.7077 4998.7738 245.8936 -113799.8414 1343.5110 4.0237 0.0000 35186.7546 -53433.7327 308.2845 -88620.4873 -53249.2588 307.9187 -12179.6858 84.7684 454227.8632 29.5696 33.0980 SMD 1842900 -24.1236 -3.71538 -12.8372 0 0 -14.8512 PRESSURE: 1842900 -12057.3 -59.6999 -127.475 -59.6999 -11831.2 -143.7 -158.76 -170.7 -13621.4 GPRESSURE: 1842900 246.064 -53.1133 -32.697 182.407 331.69 -45.1397 -173.503 -62.6811 -1227.81 PRESSAVG: 1842900 745.132 -87.5087 199.969 -87.5087 314.746 -10.7341 171.781 -36.453 -1070.88 GPRESSAVG: 1842900 746.633 -87.3816 200.092 -87.4595 310.826 -14.3775 168.79 -49.3089 -1065.74 ENERGY: 1842900 6443.4979 12304.3232 5068.3231 246.4024 -113706.3930 1126.5603 4.6542 0.0000 35038.3637 -53474.2682 306.9844 -88512.6319 -53290.7306 307.9896 -12503.3083 -216.6862 455372.3144 -3.6657 -2.7605 SMD 1843000 -23.6321 -4.08286 -12.8652 0 0 -12.9758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1843000 -11412.5 -339.087 -99.4994 -339.087 -11591.7 -213.521 -132.162 -231.084 -12924.4 GPRESSURE: 1843000 1105.5 -261.353 -244.947 -139.792 887.708 -192.337 -283.608 -33.0837 -678.289 PRESSAVG: 1843000 692.35 -111.371 184.753 -111.371 307.199 -75.6318 153.262 -98.4062 -1018.13 GPRESSAVG: 1843000 682.874 -110.769 186.331 -109.867 310.163 -78.666 159.185 -98.5483 -1024.38 TIMING: 1843000 CPU: 42896.5, 0.02311/step Wall: 42896.5, 0.02311/step, 26.6856 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1843000 6476.3341 12139.8547 5052.1290 241.9783 -113915.3262 1472.6595 3.8724 0.0000 35088.2668 -53440.2315 307.4216 -88528.4983 -53251.1946 307.8584 -11976.2156 438.3060 454899.0723 -6.1952 -10.4488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1843000 WRITING COORDINATES TO DCD FILE AT STEP 1843000 WRITING COORDINATES TO RESTART FILE AT STEP 1843000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1843000 FINISHED WRITING RESTART VELOCITIES SMD 1843100 -23.4595 -4.45494 -13.0408 0 0 -0.846635 PRESSURE: 1843100 -11732.1 12.0579 192.638 12.0579 -11928.3 -299.708 169.547 -312.479 -13543.7 GPRESSURE: 1843100 579.939 257.933 72.5792 -44.3926 345.742 -196.889 -177.828 -232.579 -1269.05 PRESSAVG: 1843100 625.474 18.72 97.1553 18.72 340.031 -134.116 68.7472 -148.489 -1024.75 GPRESSAVG: 1843100 637.768 5.57681 100.581 15.9969 338.701 -132.134 68.3637 -147.658 -1028.42 ENERGY: 1843100 6393.0773 12311.3421 5056.6526 260.8908 -113516.3586 1152.8380 2.0441 0.0000 35019.3319 -53320.1817 306.8176 -88339.5137 -53135.7820 308.8456 -12401.3786 -114.4563 456077.9837 -19.7480 -17.3156 SMD 1843200 -23.472 -4.64035 -13.1265 0 -0 5.03969 PRESSURE: 1843200 -11727.1 -25.7316 442.991 -25.7316 -12025.1 132.959 404.198 112.133 -13755.2 GPRESSURE: 1843200 490.362 -87.3877 316.808 -168.396 292.692 73.1232 131.853 -3.35573 -1491.08 PRESSAVG: 1843200 746.374 42.457 191.457 42.457 285.658 36.5574 161.856 19.759 -1060.11 GPRESSAVG: 1843200 742.998 51.2264 193.392 33.6916 282.391 32.2602 143.223 26.4913 -1048.56 ENERGY: 1843200 6362.0378 12179.9112 5021.4302 242.0063 -113388.5964 995.0238 4.7683 0.0000 35183.5855 -53399.8335 308.2567 -88583.4190 -53214.5807 308.5612 -12502.4795 -236.0081 455617.0375 -9.3589 -7.7248 SMD 1843300 -23.0046 -4.35996 -13.0165 0 0 -2.67601 PRESSURE: 1843300 -12076.6 343.604 63.9742 343.604 -12270 51.0418 27.9035 33.828 -12973.1 GPRESSURE: 1843300 510.131 315.529 -4.2044 379.701 138.942 -87.8444 24.8748 97.1426 -931.397 PRESSAVG: 1843300 843.199 44.355 104.915 44.355 287.741 -16.1196 65.8201 -35.4605 -1038.51 GPRESSAVG: 1843300 836.116 38.9107 102.279 49.0377 289.389 -14.0569 70.4618 -40.6204 -1046.01 ENERGY: 1843300 6447.1793 12157.9122 5080.0016 259.9794 -113491.1831 1198.6464 4.1424 0.0000 34978.1830 -53365.1389 306.4571 -88343.3219 -53177.1891 308.5388 -12439.9070 -94.1083 455500.7701 30.8094 26.4979 SMD 1843400 -23.8019 -4.32916 -12.7333 0 0 -22.4214 PRESSURE: 1843400 -10994.2 -102.202 -40.1359 -102.202 -11466 88.7809 -62.9111 60.9144 -12558.7 GPRESSURE: 1843400 1239.2 -138.94 -52.6834 -88.0259 638.054 -61.7077 -246.829 -5.86921 -584.349 PRESSAVG: 1843400 785.605 94.6723 68.3618 94.6723 114.911 -2.80096 40.1944 -26.6469 -928.165 GPRESSAVG: 1843400 789.873 98.1836 60.8863 86.9622 118.85 -10.6354 40.9094 -16.2282 -929.822 ENERGY: 1843400 6398.2935 12283.5866 5001.3320 252.4907 -113838.4504 1382.4211 4.4620 0.0000 35164.2859 -53351.5786 308.0876 -88515.8646 -53164.9531 308.0070 -11672.9363 430.9697 454961.9241 -9.2164 -7.0332 SMD 1843500 -23.8427 -3.99049 -13.0081 0 0 -3.40062 PRESSURE: 1843500 -11780 46.3727 -18.6131 46.3727 -12261.6 -48.6979 -42.0886 -80.255 -13034.6 GPRESSURE: 1843500 445.551 179.119 -98.2556 52.1057 -96.4946 -187.419 -117.2 71.0609 -1308.61 PRESSAVG: 1843500 738.226 37.5845 47.9106 37.5845 291.916 38.4571 20.7008 7.36559 -956.205 GPRESSAVG: 1843500 736.305 38.2857 52.5866 42.9336 294.265 56.0175 27.8576 5.66937 -963.653 ENERGY: 1843500 6482.6247 12066.7773 5030.9544 233.4438 -113491.8576 1193.4024 4.0065 0.0000 35097.1537 -53383.4949 307.4994 -88480.6486 -53196.5704 307.8570 -12358.7328 -319.8510 456314.9763 24.6457 22.3058 SMD 1843600 -23.8394 -4.22392 -12.5446 0 0 -35.6679 PRESSURE: 1843600 -10870.1 244.58 236.662 244.58 -12052.9 -151.664 218.556 -176.975 -13182.9 GPRESSURE: 1843600 1214.03 196.222 9.72461 95.5907 625.006 38.0465 -135.044 -109.11 -1038.38 PRESSAVG: 1843600 769.289 -26.6999 24.2015 -26.6999 264.455 -78.0893 1.50627 -107.457 -1076.62 GPRESSAVG: 1843600 766.558 -31.8903 20.036 -30.4669 262.195 -88.1067 12.845 -102.667 -1063.09 ENERGY: 1843600 6406.9706 12115.4698 4993.0982 240.9039 -113734.9099 1543.2323 3.7978 0.0000 35073.2283 -53358.2090 307.2898 -88431.4373 -53170.0597 307.3572 -12035.2885 266.8852 455321.4202 -14.2922 -11.4459 SMD 1843700 -23.7547 -4.26756 -12.5497 0 0 -35.3871 PRESSURE: 1843700 -11441.9 366.507 701.505 366.507 -12408.8 88.2798 683.091 66.2335 -13184.9 GPRESSURE: 1843700 1082.47 92.1247 231.32 22.3703 -86.191 176.832 352.682 68.0089 -949.141 PRESSAVG: 1843700 889.823 -13.2206 105.795 -13.2206 231.638 71.7035 86.4487 47.3351 -1079.74 GPRESSAVG: 1843700 899.148 -15.607 109.483 -13.7469 226.915 77.5365 72.8972 43.5228 -1084.92 ENERGY: 1843700 6410.7084 12242.0225 5076.9204 231.1488 -113668.1053 1243.5420 2.7999 0.0000 35079.5310 -53381.4325 307.3450 -88460.9636 -53195.8745 307.6957 -12345.1794 15.7113 455922.7414 13.9069 13.7158 SMD 1843800 -23.0141 -3.95324 -13.0603 0 -0 0.0219869 PRESSURE: 1843800 -12301 -167.295 441.593 -167.295 -12245.4 80.0281 411.56 57.6397 -13583.2 GPRESSURE: 1843800 210.39 -107.591 186.019 -182.265 15.7456 168.069 217.886 13.0085 -1241.8 PRESSAVG: 1843800 768.314 -59.067 179.517 -59.067 283.57 82.0997 154.297 62.5008 -1106.21 GPRESSAVG: 1843800 762.434 -50.3455 181.251 -55.2366 277.5 76.8717 164.589 60.8389 -1093.18 ENERGY: 1843800 6474.0116 12254.9749 5068.8540 241.1040 -113846.6232 1238.6673 4.2288 0.0000 35300.9569 -53263.8257 309.2850 -88564.7826 -53085.5173 308.3063 -12709.8792 -338.5539 456024.3454 -18.1085 -17.7489 SMD 1843900 -23.2423 -4.12254 -13.4163 0 -0 24.6878 PRESSURE: 1843900 -11599.3 61.1695 232.357 61.1695 -11456.3 89.6521 198.434 74.5768 -13061.6 GPRESSURE: 1843900 944.894 -67.0068 288.168 -71.0576 790.597 71.3618 129.096 88.679 -822.12 PRESSAVG: 1843900 678.203 -94.2035 185.471 -94.2035 326.174 4.23635 152.927 -12.1589 -1057.62 GPRESSAVG: 1843900 683.692 -87.7362 175.442 -99.3454 332.967 7.01842 152.301 -14.7808 -1064.54 ENERGY: 1843900 6358.0698 12240.3424 5082.7014 230.7357 -113932.1594 1520.0604 3.6146 0.0000 35193.2888 -53303.3463 308.3417 -88496.6351 -53109.8292 308.8397 -12039.0646 304.4570 455745.9948 -17.7463 -15.9597 SMD 1844000 -23.842 -4.11177 -13.6246 0 -0 39.0901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1844000 -11590.1 -129.608 138.03 -129.608 -11727.2 -579.294 108.814 -591.571 -13384.2 GPRESSURE: 1844000 553.61 36.8263 159.466 -29.6464 625.847 -422.117 202.414 -295.274 -1007.74 PRESSAVG: 1844000 747.899 -86.8832 215.161 -86.8832 409.316 -38.627 185.988 -56.1121 -1161.37 GPRESSAVG: 1844000 741.303 -94.7831 217.714 -70.5421 413.842 -41.9032 181.978 -59.129 -1166.87 TIMING: 1844000 CPU: 42919.7, 0.0232117/step Wall: 42919.7, 0.0232117/step, 26.7967 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1844000 6307.4199 12154.7177 5069.3829 233.6379 -114042.5282 1487.3845 2.0967 0.0000 35302.3390 -53485.5495 309.2971 -88787.8885 -53299.0412 308.2008 -12233.8546 57.2398 455207.1679 -1.3844 -3.9089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1844000 WRITING COORDINATES TO DCD FILE AT STEP 1844000 WRITING COORDINATES TO RESTART FILE AT STEP 1844000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1844000 FINISHED WRITING RESTART VELOCITIES SMD 1844100 -23.7165 -4.16816 -13.6707 0 -0 42.2246 PRESSURE: 1844100 -11751.5 -167.416 88.4717 -167.416 -12362 68.6736 64.5013 51.8837 -12837.7 GPRESSURE: 1844100 358.07 -277.807 102.749 -247.247 46.8243 0.70397 113.158 -99.2322 -998.812 PRESSAVG: 1844100 665.003 -95.9528 106.231 -95.9528 494.091 -84.3579 75.5191 -97.7336 -1112.79 GPRESSAVG: 1844100 667.366 -93.7548 112.783 -100.551 492.699 -84.8266 76.2211 -94.6978 -1114.6 ENERGY: 1844100 6372.3168 12126.4402 5030.9415 247.2830 -113863.7236 1494.3388 2.2904 0.0000 35135.6853 -53454.4277 307.8370 -88590.1129 -53259.5553 308.1970 -12317.0776 -197.9726 455880.4990 15.4343 15.1543 SMD 1844200 -23.2629 -4.34056 -12.9283 0 0 -9.43106 PRESSURE: 1844200 -11916.6 -117.366 382.351 -117.366 -11842.8 -33.3948 365.106 -51.4398 -12693.2 GPRESSURE: 1844200 701.906 -88.3159 39.3861 -59.3402 396.196 50.227 327.575 -35.0002 -817.962 PRESSAVG: 1844200 659.605 35.0544 70.3819 35.0544 359.067 28.9216 51.3421 10.5129 -985.042 GPRESSAVG: 1844200 663.153 33.552 64.4997 37.9604 354.418 28.4881 40.8734 14.0481 -981.156 ENERGY: 1844200 6308.9421 12315.4903 5078.6373 257.8417 -113617.8029 1204.3517 1.5836 0.0000 35006.8449 -53444.1115 306.7082 -88450.9564 -53256.3219 307.6382 -12150.8398 93.3802 455927.5549 11.2102 12.1382 LDB: ============= START OF LOAD BALANCING ============== 42968.7 LDB: ============== END OF LOAD BALANCING =============== 42968.7 SMD 1844300 -23.7017 -4.67719 -13.0478 0 0 -1.19808 PRESSURE: 1844300 -11871.9 -588.308 320.926 -588.308 -11684.4 183.283 290.313 164.927 -13088.2 GPRESSURE: 1844300 666.147 -270.439 258.814 -331.3 841.067 80.814 158.929 82.4206 -918.639 PRESSAVG: 1844300 583.566 -66.8694 83.1255 -66.8694 404.059 111.08 57.8895 94.5868 -961.961 GPRESSAVG: 1844300 582.204 -56.6085 81.6923 -70.0819 408.03 107.892 63.9819 93.1115 -960.913 ENERGY: 1844300 6410.2122 12108.4792 5088.0777 238.5671 -114046.8533 1443.9241 2.8314 0.0000 35264.6843 -53490.0774 308.9672 -88754.7617 -53308.5659 307.7847 -12214.8401 196.1917 454097.5007 8.5548 9.7739 LDB: ============= START OF LOAD BALANCING ============== 42971.1 LDB: TIME 42971.1 LOAD: AVG 1.54527 MAX 1.61765 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26286 LDB: TIME 42971.1 LOAD: AVG 1.54527 MAX 1.61765 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26286 LDB: ============== END OF LOAD BALANCING =============== 42971.1 SMD 1844400 -24.0321 -5.00774 -13.171 0 -0 7.29258 PRESSURE: 1844400 -11645.3 -152.328 348.685 -152.328 -11604.7 433.835 327.729 416.876 -13287.4 GPRESSURE: 1844400 884.666 46.3683 261.014 107.188 672.251 285.64 228.822 332.02 -1040.71 PRESSAVG: 1844400 693.551 -54.6297 5.88055 -54.6297 503.18 109.656 -20.6876 92.1716 -1083.22 GPRESSAVG: 1844400 692.132 -64.728 12.7911 -67.9811 497.918 109.392 -16.7787 88.0593 -1083.59 ENERGY: 1844400 6399.5603 12328.6001 5053.4858 260.3220 -113771.4375 1272.6903 1.3923 0.0000 34959.0967 -53496.2900 306.2899 -88455.3866 -53313.2166 307.8617 -12179.1408 172.0702 453997.1834 37.8360 35.4867 SMD 1844500 -23.6485 -5.26858 -13.3088 0 -0 16.8022 PRESSURE: 1844500 -11544.6 -137.018 -96.4605 -137.018 -12069.9 -50.761 -120.298 -67.1354 -13787.6 GPRESSURE: 1844500 782.751 -150.505 -90.3775 -129.813 299.713 41.5264 -98.513 71.3675 -1199.35 PRESSAVG: 1844500 681.598 -42.8752 83.9905 -42.8752 508.157 195.507 64.1106 179.883 -1126.98 GPRESSAVG: 1844500 679.652 -42.4141 83.5056 -35.2763 512.921 192.509 63.2687 187.322 -1124.45 ENERGY: 1844500 6445.4901 12260.9598 4992.3129 242.8277 -113799.4433 1247.6308 1.9005 0.0000 35212.4470 -53395.8744 308.5096 -88608.3214 -53211.2287 308.3222 -12467.3634 -38.9617 454069.1541 20.9238 22.7074 SMD 1844600 -23.5412 -5.17506 -13.4391 0 -0 25.7827 PRESSURE: 1844600 -11937.5 36.7001 292.937 36.7001 -12229.2 88.2528 279.858 70.2513 -14212.9 GPRESSURE: 1844600 530.596 33.2906 217.391 -106.056 90.5586 229.609 95.7003 124.744 -1540.37 PRESSAVG: 1844600 793.959 -64.3206 93.4745 -64.3206 415.292 96.5233 71.0402 79.0989 -1116.81 GPRESSAVG: 1844600 800.04 -68.5205 81.8633 -56.6828 412.756 106.891 74.7141 78.909 -1117.91 ENERGY: 1844600 6367.1585 12204.2413 5010.4065 221.3404 -113772.7379 1390.3991 1.1015 0.0000 35264.2732 -53313.8175 308.9636 -88578.0907 -53130.3980 308.9198 -12793.1807 -306.4066 454750.9772 30.8124 31.6272 SMD 1844700 -23.4672 -4.64621 -13.184 0 -0 7.98701 PRESSURE: 1844700 -11045.9 -127.457 -112.889 -127.457 -11820.2 330.784 -120.795 319.665 -12751.8 GPRESSURE: 1844700 1032.09 -118.415 145.172 25.9291 710.322 390.861 -155.4 292.327 -494.159 PRESSAVG: 1844700 640.299 -151.03 165.575 -151.03 410.932 88.1441 157.688 73.8899 -1017.85 GPRESSAVG: 1844700 636.517 -144.143 179.318 -160.964 419.713 88.5541 148.398 59.244 -1025.09 ENERGY: 1844700 6489.6704 12311.6925 5047.5947 257.8295 -113536.3899 1325.1132 1.2763 0.0000 34774.1527 -53329.0605 304.6695 -88103.2132 -53150.0736 308.3479 -11872.6672 416.0851 454660.6426 11.1284 10.3801 SMD 1844800 -23.3568 -4.08716 -13.3297 0 -0 18.0442 PRESSURE: 1844800 -11606.5 -318.952 179.736 -318.952 -12220.5 209.242 178.097 182.947 -13645.1 GPRESSURE: 1844800 530.091 -189.257 294.647 -237.84 175.539 267.504 129.458 174.228 -1266.72 PRESSAVG: 1844800 775.007 -2.27818 24.8597 -2.27818 448.961 12.8857 22.5741 -4.69155 -1214.62 GPRESSAVG: 1844800 778.615 -19.5664 23.8528 12.6696 444.089 7.86389 29.9289 5.30594 -1208.55 ENERGY: 1844800 6459.9010 12225.8487 5003.7767 255.6789 -113726.2492 1415.2964 2.3890 0.0000 35032.2741 -53331.0844 306.9310 -88363.3585 -53145.3237 308.4339 -12490.7151 -187.0308 454709.9372 3.1153 4.7182 SMD 1844900 -23.9377 -4.02618 -12.928 0 0 -9.9327 PRESSURE: 1844900 -11421.8 -450.465 44.9918 -450.465 -12034.5 -114.955 46.7955 -129.766 -13250 GPRESSURE: 1844900 893.108 -340.039 -68.2332 -301.792 287.469 141.655 -16.765 -14.0358 -919.155 PRESSAVG: 1844900 771.193 -111.865 63.1815 -111.865 264.771 34.8563 58.1538 16.4162 -1061.09 GPRESSAVG: 1844900 771.051 -100.678 62.2476 -121.141 258.733 23.7634 45.1158 21.5217 -1063.71 ENERGY: 1844900 6368.6503 12277.7211 5020.8558 259.8854 -113761.9704 1404.2426 2.0799 0.0000 35208.7946 -53219.7408 308.4776 -88428.5354 -53034.5688 308.9060 -12235.4382 87.1407 454652.4966 -8.3761 -11.3089 SMD 1845000 -24.2231 -3.84999 -12.5847 0 0 -33.8573 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1845000 -11346.4 -528.865 231.164 -528.865 -11657.7 76.6935 234.401 58.8418 -12896.7 GPRESSURE: 1845000 1071.23 -176.726 66.7728 -293.921 674.034 13.0028 53.8528 -11.7917 -612.458 PRESSAVG: 1845000 857.959 -32.8712 158.766 -32.8712 351.368 11.7073 162.607 -4.09253 -1144.58 GPRESSAVG: 1845000 858.2 -32.0625 153.582 -31.443 348.346 14.9644 171.672 -7.6719 -1151.18 TIMING: 1845000 CPU: 42942.9, 0.023174/step Wall: 42942.9, 0.023174/step, 26.7466 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1845000 6493.2980 12294.8456 5050.9093 241.7255 -113636.0399 1294.3694 1.5383 0.0000 35068.4454 -53190.9083 307.2479 -88259.3537 -53013.9237 308.5698 -11966.9031 377.6025 454315.7792 21.5826 18.4549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1845000 WRITING COORDINATES TO DCD FILE AT STEP 1845000 WRITING COORDINATES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART VELOCITIES SMD 1845100 -24.7095 -4.04044 -12.6885 0 0 -26.7146 PRESSURE: 1845100 -11353.3 23.9295 490.414 23.9295 -11979.8 211.239 493.764 199.634 -13012.7 GPRESSURE: 1845100 839.549 161.437 277.973 34.1478 259.586 103.638 154.94 115.408 -887.912 PRESSAVG: 1845100 851.17 4.62631 259.903 4.62631 310.306 82.3668 265.869 64.5873 -1172.21 GPRESSAVG: 1845100 844.854 1.3594 271.989 -3.10968 313.002 78.1287 259.619 63.989 -1167.68 ENERGY: 1845100 6520.9563 12384.4071 5019.7535 236.9705 -113689.3521 1234.9623 1.6003 0.0000 35076.0175 -53214.6847 307.3143 -88290.7022 -53033.1881 308.7013 -12115.2593 70.4076 454839.2355 -3.5775 -3.2736 SMD 1845200 -24.2366 -3.98591 -12.8009 0 0 -18.9747 PRESSURE: 1845200 -11006.6 187.736 265.688 187.736 -11801.8 -35.8296 276.818 -44.3387 -13115.5 GPRESSURE: 1845200 1025.7 153.697 116.102 -52.2093 330.511 32.7355 -54.8289 -18.89 -871.354 PRESSAVG: 1845200 741.732 25.2005 185.694 25.2005 264.608 60.0597 195.146 50.7652 -989.741 GPRESSAVG: 1845200 745.076 33.5188 177.551 19.6398 270.781 65.2671 193.145 55.7777 -990.569 ENERGY: 1845200 6453.7557 12249.2070 5041.9979 251.1325 -113644.7131 1210.2469 1.4266 0.0000 35177.4004 -53259.5461 308.2025 -88436.9466 -53071.1902 309.0975 -11974.6102 161.6173 455200.1860 5.5330 8.4294 SMD 1845300 -23.786 -4.3531 -12.921 0 0 -10.7009 PRESSURE: 1845300 -11190.3 -64.7074 50.2314 -64.7074 -11890.6 -280.781 47.725 -285.961 -12892.3 GPRESSURE: 1845300 1058.15 26.0636 175.038 139.643 327.341 -29.7802 63.2393 -83.2767 -871.404 PRESSAVG: 1845300 828.648 -19.508 59.065 -19.508 237.191 -9.44696 63.5592 -14.4195 -1121.28 GPRESSAVG: 1845300 828.877 -22.3033 57.7842 -13.8231 229.796 -4.54969 71.8309 -19.7626 -1115.37 ENERGY: 1845300 6474.1722 12185.1076 5013.8092 258.1405 -113641.0368 1261.1432 0.2314 0.0000 35161.5075 -53286.9252 308.0633 -88448.4327 -53098.0879 308.7752 -11991.0663 171.3613 455329.7451 -18.4798 -18.8977 SMD 1845400 -23.1346 -4.49451 -13.2396 0 -0 11.3669 PRESSURE: 1845400 -11841.2 296.196 266.106 296.196 -12168.8 397.436 256.023 388.491 -13411.3 GPRESSURE: 1845400 347.009 192.802 115.047 401.925 104.329 361.624 115.024 322.94 -1385.2 PRESSAVG: 1845400 754.693 23.304 59.0002 23.304 368.139 82.3151 51.8705 72.8965 -1098.1 GPRESSAVG: 1845400 764.253 29.6636 60.8074 34.8381 369.497 82.5041 57.8324 71.3144 -1104.18 ENERGY: 1845400 6518.5352 12252.7303 4984.5337 230.9402 -113761.6182 1277.0753 0.5086 0.0000 35194.7720 -53302.5228 308.3547 -88497.2948 -53113.0464 309.0724 -12473.7537 -311.2855 454806.4822 8.2433 9.8566 SMD 1845500 -22.8179 -4.45419 -12.9068 0 0 -11.8235 PRESSURE: 1845500 -10738.5 215.453 433.806 215.453 -12057.5 166.597 415.723 151.624 -13087.5 GPRESSURE: 1845500 1126.61 128.251 404.279 208.112 125.917 103.537 238.081 73.6887 -1150.47 PRESSAVG: 1845500 845.534 -2.60382 147.776 -2.60382 292.557 32.3552 133.471 19.3957 -1103.46 GPRESSAVG: 1845500 840.43 -11.6363 146.059 -11.6418 294.339 34.1117 124.329 19.5161 -1101.49 ENERGY: 1845500 6458.8487 12036.3016 5046.9710 264.6738 -113643.1242 1245.1809 1.8335 0.0000 35224.2940 -53365.0208 308.6134 -88589.3147 -53178.1170 308.4933 -11961.1562 34.0198 454932.7943 11.5434 11.0941 SMD 1845600 -22.6512 -4.7127 -12.8236 0 0 -17.6766 PRESSURE: 1845600 -10999.9 -347.705 106.219 -347.705 -11871.3 42.2769 89.7185 30.8946 -12305.8 GPRESSURE: 1845600 996.888 -283.026 -92.2483 -114.665 476.184 7.52886 -84.3355 -20.7098 -450.987 PRESSAVG: 1845600 807.081 -41.2942 107.474 -41.2942 156.108 62.3945 89.8613 53.635 -1073.16 GPRESSAVG: 1845600 804.926 -37.725 112.09 -40.2609 168.346 60.6025 82.8928 57.4365 -1073.67 ENERGY: 1845600 6342.3889 12227.6722 4973.9927 227.6398 -113586.0589 1350.1862 2.1040 0.0000 35010.8288 -53451.2463 306.7431 -88462.0750 -53259.6424 306.4561 -11725.6600 340.6948 454828.8411 -36.6558 -33.4652 SMD 1845700 -22.8744 -4.72451 -12.9355 0 0 -9.9727 PRESSURE: 1845700 -11943.3 -46.3061 -108.973 -46.3061 -12457.7 -151.96 -118.187 -158.393 -13592.3 GPRESSURE: 1845700 552.621 42.7969 -103.711 173.785 -152.527 32.535 -23.1137 -52.3787 -1722.15 PRESSAVG: 1845700 827.849 -6.76173 130.022 -6.76173 248.455 171.326 116.075 159.377 -982.461 GPRESSAVG: 1845700 830.584 -5.3635 126.539 0.235931 240.303 171.76 114.796 152.859 -973.921 ENERGY: 1845700 6495.3433 12155.0289 5036.2727 236.5163 -113428.2541 1147.7607 1.5686 0.0000 34962.0926 -53393.6710 306.3161 -88355.7635 -53206.0373 307.2910 -12664.4351 -440.6870 455058.8755 31.2811 32.3220 SMD 1845800 -22.7992 -4.53233 -12.7975 0 0 -19.6285 PRESSURE: 1845800 -11718.4 -118.843 -26.4767 -118.843 -12015.2 -262.089 -37.5419 -267.087 -13482.9 GPRESSURE: 1845800 796.982 -12.2619 -71.2647 -7.38243 573.83 -31.8218 -129.167 -137.43 -1177.6 PRESSAVG: 1845800 815.645 -15.0625 20.5313 -15.0625 351.519 62.7223 11.6754 58.918 -1094.04 GPRESSAVG: 1845800 812.575 -15.6236 27.6783 -17.4077 354.816 61.268 26.9742 61.0004 -1098.96 ENERGY: 1845800 6420.6296 12133.1595 4984.9980 254.7814 -113757.7418 1384.2033 2.0519 0.0000 35267.8262 -53310.0919 308.9948 -88577.9181 -53129.0553 308.3420 -12405.4961 64.4028 454120.9949 24.3762 22.8101 SMD 1845900 -23.2452 -4.11795 -12.4695 0 0 -42.4891 PRESSURE: 1845900 -11648.9 -343.384 -62.073 -343.384 -11570.3 -393.307 -78.1273 -395.371 -13373.2 GPRESSURE: 1845900 1045.25 -276.208 -163.716 -43.452 748.695 -39.3381 -100.142 -111.179 -806.585 PRESSAVG: 1845900 786.545 38.5507 74.0298 38.5507 312.572 -43.6662 63.4884 -47.8 -1079.2 GPRESSAVG: 1845900 782.826 42.5171 63.063 34.4368 316.356 -31.7167 65.514 -53.9708 -1080.78 ENERGY: 1845900 6366.0313 12218.9500 4995.1213 246.5443 -113724.7245 1355.9866 2.9295 0.0000 35121.1679 -53417.9937 307.7098 -88539.1616 -53230.4313 308.4586 -12197.4502 329.1204 454786.1627 6.6393 6.1326 SMD 1846000 -23.2491 -4.09467 -12.8317 0 0 -17.3881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1846000 -12609.9 32.157 287.476 32.157 -12471 -252.573 264.126 -252.839 -14103.2 GPRESSURE: 1846000 -63.7064 243.166 120.73 184.171 -248.312 -135.832 281.248 164.807 -1942.25 PRESSAVG: 1846000 732.145 52.2035 237.019 52.2035 384.924 -1.69921 216.577 -2.22691 -1100.45 GPRESSAVG: 1846000 728.494 46.3306 239.328 59.1629 374.844 -9.98654 211.058 25.0602 -1104.99 TIMING: 1846000 CPU: 42966.1, 0.0232048/step Wall: 42966.1, 0.0232048/step, 26.7758 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1846000 6400.4249 12247.2916 4965.4919 256.5739 -113422.4571 997.3069 2.2284 0.0000 35156.0552 -53397.0843 308.0155 -88553.1395 -53200.6463 307.8401 -13061.3674 -751.4215 455263.4188 5.5380 -0.5490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1846000 WRITING COORDINATES TO DCD FILE AT STEP 1846000 WRITING COORDINATES TO RESTART FILE AT STEP 1846000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1846000 FINISHED WRITING RESTART VELOCITIES SMD 1846100 -23.2479 -4.11244 -12.5235 0 0 -38.8726 PRESSURE: 1846100 -10996.8 -131.701 49.9562 -131.701 -11600.9 218.356 32.3524 226.749 -13153.9 GPRESSURE: 1846100 1011.61 55.2056 72.3926 71.661 666.978 420.513 -34.7571 259.451 -854.272 PRESSAVG: 1846100 778.526 -46.4968 89.4975 -46.4968 511.018 48.3183 69.7727 52.9749 -1224.62 GPRESSAVG: 1846100 783.812 -34.7493 85.8359 -56.0038 500.246 53.4633 63.1781 35.3648 -1220.8 ENERGY: 1846100 6341.4208 12156.3154 5017.1728 244.7923 -113671.0087 1270.9714 2.4173 0.0000 35243.9449 -53393.9737 308.7855 -88637.9186 -53204.0609 307.9246 -11917.2167 274.7709 455435.0588 21.6418 21.0879 SMD 1846200 -23.5003 -3.82149 -12.5828 0 0 -34.8197 PRESSURE: 1846200 -11290.5 -204.447 -3.50482 -204.447 -12340.2 -19.1634 -14.449 -16.8525 -13124.6 GPRESSURE: 1846200 565.185 79.4647 21.2084 -35.3752 85.1119 64.9837 8.78614 -9.93327 -1471.55 PRESSAVG: 1846200 734.972 -61.2719 230.105 -61.2719 526.283 35.7362 213.604 42.332 -1192.65 GPRESSAVG: 1846200 727.501 -68.1982 226.903 -58.1815 530.947 29.4649 220.17 33.0149 -1194.85 ENERGY: 1846200 6395.9784 12220.1735 5048.5264 241.9720 -113638.0908 1154.4087 2.0733 0.0000 35187.4883 -53387.4703 308.2909 -88574.9586 -53196.5249 308.1331 -12251.7728 -273.7505 456622.5575 22.8694 21.2005 SMD 1846300 -23.3827 -4.08929 -12.7245 0 0 -25.049 PRESSURE: 1846300 -11539.8 307.968 399.3 307.968 -11271.2 27.9293 391.344 37.3267 -12551.4 GPRESSURE: 1846300 873.364 143.703 286.566 252.439 750.501 96.5779 48.7525 48.4711 -874.249 PRESSAVG: 1846300 741.431 -59.9663 140.023 -59.9663 458.104 14.763 131.945 21.4117 -1191.5 GPRESSAVG: 1846300 750.592 -66.6122 142.673 -64.0161 461.893 16.2422 136.391 22.7579 -1190.34 ENERGY: 1846300 6361.7644 12056.7554 5024.5043 251.6588 -113571.9207 1335.2648 1.1067 0.0000 35240.0836 -53300.7827 308.7517 -88540.8662 -53113.7827 307.5841 -11787.4868 249.8720 456218.1785 2.6793 7.3823 SMD 1846400 -23.3561 -4.25774 -12.6641 0 0 -29.316 PRESSURE: 1846400 -11156 -120.06 257 -120.06 -11407 -302.746 251.188 -313.41 -12838.3 GPRESSURE: 1846400 884.046 -17.1763 189.546 -112.141 609.342 -301.164 166.786 -15.57 -798.068 PRESSAVG: 1846400 677.735 -52.8354 113.482 -52.8354 394.204 -26.4851 108.324 -27.0322 -1127.25 GPRESSAVG: 1846400 680.715 -54.1658 114.941 -49.5971 394.048 -28.8835 99.3338 -12.0748 -1124.11 ENERGY: 1846400 6348.7755 12290.8801 5007.8596 233.6550 -113617.7778 1412.0970 1.2730 0.0000 35047.9607 -53275.2768 307.0684 -88323.2375 -53089.9987 308.3570 -11800.3948 231.7735 455794.9541 -18.4359 -16.4505 SMD 1846500 -23.3424 -4.18161 -12.7918 0 0 -20.5082 PRESSURE: 1846500 -11388 178.598 137.607 178.598 -11563.9 193.19 121.844 178.855 -13687.2 GPRESSURE: 1846500 764.058 -35.6383 113.742 -81.6925 492.488 178.026 240.911 -109.305 -1404.09 PRESSAVG: 1846500 726.974 -35.6489 172.814 -35.6489 434.591 -48.7646 161.485 -63.197 -1175.79 GPRESSAVG: 1846500 726.204 -27.8034 179.214 -32.5177 447.14 -48.8628 160.211 -70.9784 -1175.99 ENERGY: 1846500 6424.8517 12268.2241 5085.4865 250.6271 -113696.9983 1369.1266 2.1721 0.0000 35051.1389 -53245.3714 307.0963 -88296.5103 -53061.1421 307.9581 -12213.0495 -49.1798 456046.6613 -4.7409 -0.8812 SMD 1846600 -23.3647 -4.51187 -13.057 0 0 -2.15528 PRESSURE: 1846600 -11243 -66.4304 -5.47174 -66.4304 -11928.7 290.326 -18.015 274.392 -13895.2 GPRESSURE: 1846600 1036.28 -122.509 189.224 1.31907 303.972 354.797 35.2596 290.471 -1489.3 PRESSAVG: 1846600 831.197 -63.7934 97.0644 -63.7934 474.946 -57.5645 86.4643 -75.1799 -1271.3 GPRESSAVG: 1846600 833.458 -60.2719 92.3632 -59.6507 469.864 -57.4138 85.4403 -71.5989 -1276.07 ENERGY: 1846600 6392.5755 12126.2019 5059.3746 285.0582 -113747.8972 1380.9927 1.5178 0.0000 35155.6684 -53346.5081 308.0121 -88502.1766 -53157.0441 308.4347 -12355.6431 -49.6825 455219.4925 11.6134 9.0827 SMD 1846700 -23.8763 -3.99202 -12.9788 0 0 -7.65896 PRESSURE: 1846700 -11636.1 83.5973 56.3583 83.5973 -11724.9 82.5685 51.4688 75.9827 -13719.3 GPRESSURE: 1846700 653.992 -127.612 -62.9378 147.721 701.313 -77.8709 -191.615 -164.229 -1364.75 PRESSAVG: 1846700 772.959 -49.9922 56.1863 -49.9922 412.764 -31.6596 47.508 -44.6301 -1169.44 GPRESSAVG: 1846700 764.239 -58.7113 63.3034 -47.5972 414.341 -29.9396 48.8918 -43.6386 -1167.28 ENERGY: 1846700 6374.3527 12239.2458 5045.8661 238.5422 -113542.3990 1184.8305 1.6423 0.0000 35128.9703 -53328.9490 307.7782 -88457.9193 -53144.0461 308.1999 -12360.1163 -3.1494 455849.8468 5.4279 3.7656 SMD 1846800 -23.6964 -3.69893 -13.3655 0 -0 19.143 PRESSURE: 1846800 -11332 -53.2536 9.72432 -53.2536 -11466 168.663 -0.59217 182.395 -13539.1 GPRESSURE: 1846800 1006.88 42.2859 -64.2628 -62.3672 920.142 -111.57 -64.9911 0.105525 -1116.49 PRESSAVG: 1846800 747.507 -29.0504 109.679 -29.0504 588.694 -7.0721 99.6812 -2.95301 -1400.27 GPRESSAVG: 1846800 749.813 -29.9008 96.704 -40.9786 585.1 -9.44198 100.953 -3.22928 -1394.72 ENERGY: 1846800 6421.2720 12154.5405 5006.1164 239.8794 -113886.0563 1503.9559 1.4323 0.0000 35160.6254 -53398.2344 308.0555 -88558.8598 -53213.9541 308.0985 -12112.3587 270.1756 455697.3468 -21.3549 -19.9343 SMD 1846900 -23.6021 -4.03377 -13.1646 0 -0 5.11522 PRESSURE: 1846900 -12149.5 80.9658 -14.4211 80.9658 -12294.1 152.092 -3.76891 156.78 -13574.3 GPRESSURE: 1846900 455.536 172.033 -62.508 -19.82 125.4 70.6984 21.2618 213.454 -1416.23 PRESSAVG: 1846900 768.165 -11.0453 111.108 -11.0453 421.661 39.2443 109.483 49.018 -1175.01 GPRESSAVG: 1846900 769.216 -1.84882 115.824 -7.34601 425.165 42.1492 110.386 45.1827 -1191.6 ENERGY: 1846900 6424.0404 12212.7618 5084.7372 254.9967 -113649.8974 1216.5422 1.2796 0.0000 35097.6874 -53357.8523 307.5041 -88455.5396 -53169.3425 307.7359 -12672.6779 -278.4324 457494.8669 4.9390 0.9271 SMD 1847000 -23.4121 -3.79095 -13.304 0 -0 14.7302 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1847000 -11839.9 37.5361 -18.6781 37.5361 -12720.9 214.287 -10.4549 221.396 -12992.4 GPRESSURE: 1847000 610.76 -96.7647 152.618 -166.776 -168.433 227.863 24.418 166.863 -1057.61 PRESSAVG: 1847000 730.522 104.926 40.3767 104.926 355.484 106.9 45.5371 112.998 -1144.94 GPRESSAVG: 1847000 726.816 94.9044 50.0039 94.4757 355.432 113.901 38.9776 111.956 -1145.14 TIMING: 1847000 CPU: 42989.4, 0.0233653/step Wall: 42989.4, 0.0233653/step, 26.9544 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1847000 6386.5374 12237.6680 4988.8402 264.2688 -113668.5907 1317.9876 0.7627 0.0000 35254.8823 -53217.6438 308.8814 -88472.5261 -53031.1632 308.3368 -12517.7298 -205.0935 456541.1034 -19.6449 -20.9627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1847000 WRITING COORDINATES TO DCD FILE AT STEP 1847000 WRITING COORDINATES TO RESTART FILE AT STEP 1847000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1847000 FINISHED WRITING RESTART VELOCITIES SMD 1847100 -23.4043 -3.82218 -12.7477 0 0 -23.9901 PRESSURE: 1847100 -11066.7 327.965 -162.436 327.965 -11390.9 122.73 -167.876 119.768 -12876.5 GPRESSURE: 1847100 1220.55 84.9944 -62.1644 57.9124 774.112 -43.3025 -10.7299 -52.2565 -948.695 PRESSAVG: 1847100 677.285 -51.9494 97.1204 -51.9494 420.11 44.892 100.507 48.7015 -1086.26 GPRESSAVG: 1847100 679.329 -52.8747 86.3671 -48.7785 410.74 38.4144 117.893 51.6491 -1084.24 ENERGY: 1847100 6340.4421 12169.8616 4990.3668 257.3058 -113432.6593 1244.5239 0.4776 0.0000 35184.3548 -53245.3267 308.2634 -88429.6815 -53066.2451 308.5925 -11778.0062 348.6548 456058.5141 3.7115 1.9434 SMD 1847200 -23.0882 -4.16765 -13.0822 0 0 -0.822692 PRESSURE: 1847200 -11489 -80.3677 405.708 -80.3677 -11679.7 -66.8551 408.483 -68.9413 -13153.3 GPRESSURE: 1847200 439.78 -137.458 101.615 -250.272 610.39 -98.8276 93.9179 12.5807 -909.186 PRESSAVG: 1847200 657.183 45.9338 199.454 45.9338 501.379 137.604 198.581 135.672 -1127.72 GPRESSAVG: 1847200 653.339 46.3179 202.07 50.9606 504.228 127.605 176.529 133.42 -1122.56 ENERGY: 1847200 6373.1737 12262.2802 5062.3403 253.0052 -113575.5981 1448.8163 0.4938 0.0000 34896.9141 -53278.5745 305.7451 -88175.4886 -53100.3898 308.2351 -12107.3323 46.9947 456353.6995 10.2821 11.6704 SMD 1847300 -23.2106 -4.41425 -13.3875 0 -0 20.325 PRESSURE: 1847300 -11379.3 106.157 284.325 106.157 -11802.1 -0.354037 282.927 -9.68791 -13205.2 GPRESSURE: 1847300 471.354 -130.401 206.722 -86.1445 94.6492 -80.8511 110.38 -194.627 -1310.73 PRESSAVG: 1847300 738.645 -93.7558 198.396 -93.7558 400.298 49.998 201.126 44.1214 -1153 GPRESSAVG: 1847300 739.281 -95.0033 196.793 -90.2175 405.179 55.0329 194.38 51.1 -1155.15 ENERGY: 1847300 6403.2785 12211.9042 4961.5943 236.9688 -113627.1612 1393.2018 0.3577 0.0000 35112.5557 -53307.3001 307.6344 -88419.8558 -53131.3680 308.2423 -12128.8750 -248.2417 456421.1938 -4.6852 -3.5617 SMD 1847400 -23.6511 -4.23159 -13.5671 0 -0 32.7348 PRESSURE: 1847400 -10891.5 15.5729 204.865 15.5729 -11304 -209.694 204.376 -228.263 -13272.3 GPRESSURE: 1847400 1147.77 -67.134 189.218 -33.8722 724.691 -203.817 183.539 -211.694 -1007.61 PRESSAVG: 1847400 745.115 -32.5332 197.945 -32.5332 433.325 8.30436 197.657 -5.45099 -1129.79 GPRESSAVG: 1847400 753.403 -28.7444 198.88 -36.2975 432.766 1.0853 213.006 -2.96895 -1130.51 ENERGY: 1847400 6345.1260 12280.7863 5042.5764 235.1407 -113598.3596 1304.3429 0.7250 0.0000 35101.0073 -53288.6551 307.5332 -88389.6624 -53105.3420 308.4023 -11822.5898 288.2841 455456.6096 16.2169 18.5517 SMD 1847500 -23.694 -3.3894 -13.4187 0 -0 22.3538 PRESSURE: 1847500 -11584.2 -179.235 413.492 -179.235 -12279.2 335.532 413.513 329.094 -13847 GPRESSURE: 1847500 529.704 -108.967 329.091 13.9332 71.5048 103.428 192.813 120.539 -1578.39 PRESSAVG: 1847500 783.658 32.6482 83.5089 32.6482 372.833 -23.2095 83.5141 -33.0215 -1247.27 GPRESSAVG: 1847500 788.95 31.9091 88.8568 36.8987 378.954 -10.3615 83.6788 -48.2839 -1249.17 ENERGY: 1847500 6351.4483 12342.1525 4994.8371 246.0758 -113321.5707 1198.3971 0.8423 0.0000 34971.4555 -53216.3620 306.3981 -88187.8175 -53032.0137 308.3699 -12570.1035 -325.7258 456520.1197 -30.2592 -27.0882 SMD 1847600 -23.7929 -3.16378 -12.9486 0 0 -10.3803 PRESSURE: 1847600 -11298.9 -37.6861 630.557 -37.6861 -12128.1 262.721 631.055 255.118 -13712.2 GPRESSURE: 1847600 1043.44 210.731 181.274 139.44 253.546 330.668 343.944 242.852 -1433.15 PRESSAVG: 1847600 862.455 -29.2413 211.983 -29.2413 370.254 87.7101 212.472 82.2389 -1277.42 GPRESSAVG: 1847600 858.762 -30.0031 208.386 -33.1275 357.519 90.7059 206.042 78.6493 -1262.69 ENERGY: 1847600 6274.5696 12195.3049 5044.3495 248.9594 -113474.9404 1294.9716 0.8222 0.0000 35223.8726 -53192.0905 308.6097 -88415.9631 -53000.4289 308.3297 -12379.7348 -45.3865 455971.4670 -14.9045 -15.4688 SMD 1847700 -23.8192 -3.11569 -12.6764 0 0 -29.3633 PRESSURE: 1847700 -12027.6 -387.8 407.395 -387.8 -12682.7 -119.74 408.023 -135.316 -13444.6 GPRESSURE: 1847700 250.784 129.357 322.791 -103.888 -168.736 57.6757 228.354 58.3654 -1403.71 PRESSAVG: 1847700 736.945 -32.7992 128.393 -32.7992 280.987 75.0744 126.276 63.8817 -1143.24 GPRESSAVG: 1847700 737.857 -33.1352 130.501 -39.6181 276.464 72.1668 141.709 68.3086 -1156.19 ENERGY: 1847700 6403.1856 12154.8928 5014.7866 254.7297 -113208.9232 1198.8404 1.1462 0.0000 35019.4811 -53161.8609 306.8189 -88181.3420 -52976.4524 307.6747 -12718.3117 -440.5536 456111.1403 -41.7683 -47.2886 SMD 1847800 -23.9125 -3.08979 -12.519 0 0 -40.3658 PRESSURE: 1847800 -11443.6 -407.472 295.707 -407.472 -12165.7 89.3777 298.754 72.1378 -13111.2 GPRESSURE: 1847800 910.27 -101.084 2.42524 -255.698 203.253 172.588 11.6919 240.624 -1000.11 PRESSAVG: 1847800 750.297 -32.6738 165.872 -32.6738 291.712 20.9549 165.626 3.60681 -1064.34 GPRESSAVG: 1847800 743.685 -38.2351 166.095 -27.5853 299.988 21.8561 156.461 6.3932 -1062.55 ENERGY: 1847800 6376.0566 12289.7215 5091.9511 256.2155 -113371.8631 1300.5554 1.2614 0.0000 34977.4575 -53078.6441 306.4507 -88056.1016 -52899.0644 307.6768 -12240.1726 37.8033 455931.8806 -7.4451 -6.2925 SMD 1847900 -23.7967 -2.99167 -12.686 0 0 -28.8354 PRESSURE: 1847900 -11617.9 33.209 -6.87793 33.209 -11503.4 15.907 -7.12532 7.79149 -12522.5 GPRESSURE: 1847900 833.144 107.427 -11.8916 -47.9312 661.021 -64.6742 98.2351 93.7846 -656.098 PRESSAVG: 1847900 804.664 -18.4107 120.043 -18.4107 290.859 82.4415 125.119 70.427 -1095.4 GPRESSAVG: 1847900 807.376 -13.9048 122.023 -12.1773 281.029 79.5434 116.185 74.437 -1093.24 ENERGY: 1847900 6296.6666 12289.3572 5042.2439 263.7042 -113612.6286 1385.8343 1.8632 0.0000 35269.9802 -53062.9790 309.0136 -88332.9592 -52877.4745 309.0533 -11881.2686 279.3556 454556.8597 0.0409 -1.6115 SMD 1848000 -23.6021 -3.42749 -12.9472 0 0 -10.754 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1848000 -11448 6.21846 95.339 6.21846 -10930.6 -125.58 95.8348 -134.706 -12870.7 GPRESSURE: 1848000 1074.37 -76.6656 113.902 33.4222 1043.84 -96.1593 167.747 18.2951 -915.322 PRESSAVG: 1848000 688.845 68.086 142.039 68.086 343.694 52.243 140.609 41.221 -1097.93 GPRESSAVG: 1848000 693.604 66.4285 138.95 57.3317 346.043 45.7676 150.669 43.5693 -1100.99 TIMING: 1848000 CPU: 43012.8, 0.0233147/step Wall: 43012.8, 0.0233147/step, 26.8896 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1848000 6338.1354 12258.1259 5062.7190 245.2404 -113395.3554 1168.8223 1.9610 0.0000 35177.6813 -53142.6701 308.2050 -88320.3514 -52956.9333 309.0431 -11749.7585 400.9622 454991.6777 -21.7972 -20.4486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1848000 WRITING COORDINATES TO DCD FILE AT STEP 1848000 WRITING COORDINATES TO RESTART FILE AT STEP 1848000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1848000 FINISHED WRITING RESTART VELOCITIES SMD 1848100 -23.2706 -3.82641 -13.34 0 -0 16.4634 PRESSURE: 1848100 -11697.1 -158.289 70.3061 -158.289 -11960.1 -295.444 66.6545 -307.929 -12984.3 GPRESSURE: 1848100 648.772 -95.7003 112.399 -105.853 204.261 43.7091 102.759 -43.2421 -1210.64 PRESSAVG: 1848100 685.828 15.509 228.315 15.509 434.882 90.768 225.053 79.2062 -1075.38 GPRESSAVG: 1848100 676.894 23.9359 226.775 19.498 445.139 104.166 219.226 75.9142 -1071.36 ENERGY: 1848100 6400.5750 12304.4769 5035.1624 258.6668 -113330.6905 1009.0876 2.1630 0.0000 35284.0020 -53036.5567 309.1365 -88320.5587 -52853.5540 309.3447 -12213.8349 -119.2013 455094.4726 15.1086 16.8910 SMD 1848200 -23.306 -3.88627 -13.3999 0 -0 20.5567 PRESSURE: 1848200 -11582.4 188.589 546.417 188.589 -11694 -396.152 543.464 -400.146 -13190.3 GPRESSURE: 1848200 537.612 121.693 390.629 -24.6138 354.282 -129.968 229.407 -185.601 -1155.73 PRESSAVG: 1848200 571.753 -33.38 98.8345 -33.38 454.003 55.3612 95.5794 45.2752 -1089.55 GPRESSAVG: 1848200 580.249 -41.5829 93.7503 -32.5885 451.292 52.4429 98.7286 44.8094 -1089.97 ENERGY: 1848200 6294.6748 12253.9208 4981.5591 251.4468 -113147.3168 1040.7267 1.4504 0.0000 35305.3391 -53018.1992 309.3234 -88323.5383 -52836.6268 308.6281 -12155.5742 -87.9461 456455.1578 -21.2653 -19.4775 LDB: ============= START OF LOAD BALANCING ============== 43061.8 LDB: ============== END OF LOAD BALANCING =============== 43061.8 SMD 1848300 -23.3202 -3.69126 -13.2361 0 -0 9.10883 PRESSURE: 1848300 -11760.2 187.285 204.216 187.285 -11837.7 -89.6267 193.736 -86.2902 -13424.7 GPRESSURE: 1848300 698.062 60.4404 21.4092 -112.154 523.816 -50.635 7.01666 38.0786 -1253.65 PRESSAVG: 1848300 570.521 55.157 169.67 55.157 461.896 95.9495 163.258 97.8481 -1026 GPRESSAVG: 1848300 567.546 61.1829 169.399 64.2943 459.835 83.5591 162.158 107.503 -1022.55 ENERGY: 1848300 6483.9132 12301.4701 5026.5218 244.8151 -113483.5923 1206.4263 1.4384 0.0000 35234.2314 -52984.7760 308.7004 -88219.0074 -52807.6732 308.9501 -12340.8962 -10.5902 455911.9554 2.1391 1.6098 LDB: ============= START OF LOAD BALANCING ============== 43064.1 LDB: TIME 43064.1 LOAD: AVG 1.53398 MAX 1.58368 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25265 LDB: TIME 43064.1 LOAD: AVG 1.53398 MAX 1.58368 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25265 LDB: ============== END OF LOAD BALANCING =============== 43064.1 SMD 1848400 -23.6195 -3.56482 -13.0425 0 0 -4.41191 PRESSURE: 1848400 -11756.7 281.647 388.403 281.647 -12325 383.405 380.75 390.963 -13269.2 GPRESSURE: 1848400 661.507 224.461 242.249 130.285 67.8734 111.496 288.533 222.249 -1120.01 PRESSAVG: 1848400 565.969 50.5738 235.695 50.5738 386.532 89.602 226.245 95.1349 -1050.45 GPRESSAVG: 1848400 565.257 43.3434 234.486 46.3915 384.513 93.0091 213.628 84.2219 -1043.33 ENERGY: 1848400 6340.4472 12358.7294 5066.2926 223.5984 -113398.1572 1157.7778 0.7601 0.0000 35288.2224 -52962.3294 309.1735 -88250.5517 -52776.8493 309.1848 -12450.3151 -130.2108 455212.7758 -32.6508 -31.1871 SMD 1848500 -24.1179 -3.66897 -12.9772 0 0 -9.01557 PRESSURE: 1848500 -11892 91.3403 403.296 91.3403 -11900.8 70.2131 404.56 67.6882 -13390.6 GPRESSURE: 1848500 701.069 47.9643 205.257 176.741 648.801 -97.6464 282.505 79.3728 -1211.52 PRESSAVG: 1848500 561.711 26.1853 259.844 26.1853 443.245 49.2821 254.799 47.9495 -1129.83 GPRESSAVG: 1848500 558.708 32.2568 263.67 33.6906 443.497 52.7508 275.651 46.2027 -1141.53 ENERGY: 1848500 6341.1948 12240.7642 5066.0287 255.4837 -113473.2411 1175.5411 0.6782 0.0000 35409.7971 -52983.7533 310.2386 -88393.5504 -52794.3261 309.6667 -12394.4673 46.1164 454643.8916 -41.6233 -46.4420 SMD 1848600 -24.2689 -3.27167 -12.9631 0 0 -10.071 PRESSURE: 1848600 -11881.7 23.4663 535.742 23.4663 -11483.4 27.8731 538.117 33.1289 -13612.3 GPRESSURE: 1848600 257.281 165.084 308.777 -32.5471 636.218 -92.4029 182.131 -22.1958 -978.458 PRESSAVG: 1848600 628.386 92.2904 256.855 92.2904 475.383 70.7588 255.9 69.9258 -1035.86 GPRESSAVG: 1848600 632.111 87.678 263.94 89.1591 479.321 65.3256 250.495 79.6889 -1039.94 ENERGY: 1848600 6335.6167 12395.5677 5020.6941 262.5364 -113349.0995 956.1718 1.0613 0.0000 35327.0018 -53050.4497 309.5132 -88377.4516 -52871.6112 309.7923 -12325.7749 -28.3197 455451.3410 22.6352 23.8311 SMD 1848700 -24.1169 -3.31138 -12.7557 0 0 -24.5477 PRESSURE: 1848700 -11791.1 123.177 765.043 123.177 -11935 182.869 757.681 188.7 -13248 GPRESSURE: 1848700 346.35 117.316 453.86 40.6486 190.402 24.0721 520.749 60.571 -978.784 PRESSAVG: 1848700 563.697 99.3467 295.907 99.3467 513.125 41.0689 294.658 45.874 -1083.44 GPRESSAVG: 1848700 563.15 94.6688 284.467 80.0001 506.291 44.1254 283.286 41.196 -1069.1 ENERGY: 1848700 6371.4992 12268.1750 5065.7010 240.0612 -113542.2443 1298.0330 0.8463 0.0000 35255.7088 -53042.2199 308.8886 -88297.9286 -52855.9158 310.1890 -12324.6780 -147.3441 454939.1865 -2.2072 0.1124 SMD 1848800 -24.0047 -3.27738 -12.8841 0 0 -15.6948 PRESSURE: 1848800 -11967.4 301.366 20.4258 301.366 -11850.4 419.204 20.8142 427.305 -13285.1 GPRESSURE: 1848800 415.56 60.2775 -36.2685 62.7056 279.711 33.713 314.829 92.8559 -1326.93 PRESSAVG: 1848800 611.536 29.1692 238.63 29.1692 437.752 9.93798 237.678 15.722 -1140.12 GPRESSAVG: 1848800 608.906 30.303 252.607 33.0909 443.573 11.7086 249.655 15.3629 -1150.03 ENERGY: 1848800 6437.6644 12444.4913 5075.2417 236.4113 -113190.9846 937.9938 0.6817 0.0000 35005.8138 -53052.6867 306.6992 -88058.5005 -52873.7129 309.0081 -12367.6188 -210.5530 454930.7660 -30.2789 -32.5153 SMD 1848900 -23.8849 -3.41185 -13.2578 0 -0 10.1987 PRESSURE: 1848900 -11660.5 516.172 -146.508 516.172 -12066.6 -10.5194 -154.037 -11.3613 -12894.6 GPRESSURE: 1848900 791.418 218.103 -65.2393 310.526 212.051 44.1826 -43.895 12.5798 -825.28 PRESSAVG: 1848900 610.735 99.6487 195.271 99.6487 357.111 -26.1941 191.833 -21.0362 -982.233 GPRESSAVG: 1848900 612.834 99.341 189.289 105.3 365.368 -23.1489 202.869 -20.1955 -984.723 ENERGY: 1848900 6337.3889 12410.4345 5042.9415 235.6166 -113345.5784 1065.3928 0.8809 0.0000 35254.9455 -52997.9776 308.8819 -88252.9231 -52813.1982 309.2625 -12207.2515 59.3964 454436.3838 -4.7958 -2.1740 SMD 1849000 -23.9025 -3.87592 -13.2833 0 -0 11.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1849000 -11480.4 392.291 152.771 392.291 -11937.8 -169.51 146.007 -172.899 -13226.9 GPRESSURE: 1849000 725.654 66.8652 46.6632 6.69765 487.234 -75.585 225.685 -9.41631 -956.656 PRESSAVG: 1849000 625.774 67.9216 146.42 67.9216 341.776 28.7421 142.736 23.102 -886.581 GPRESSAVG: 1849000 635.128 59.7007 154.033 71.1709 335.841 33.8633 135.689 30.0207 -886.275 TIMING: 1849000 CPU: 43035.9, 0.0231721/step Wall: 43035.9, 0.0231721/step, 26.7187 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1849000 6369.7702 12271.4555 4999.1292 259.8184 -113378.5467 1180.8410 1.0675 0.0000 35306.4265 -52990.0384 309.3330 -88296.4650 -52808.8283 310.0482 -12215.0331 85.4109 454266.9810 26.9897 28.2312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1849000 WRITING COORDINATES TO DCD FILE AT STEP 1849000 WRITING COORDINATES TO RESTART FILE AT STEP 1849000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1849000 FINISHED WRITING RESTART VELOCITIES SMD 1849100 -24.0808 -4.01726 -13.4908 0 -0 26.2525 PRESSURE: 1849100 -11634.1 444.091 -109.923 444.091 -12272.9 -306.527 -105.942 -313.355 -13408.8 GPRESSURE: 1849100 968.679 206.72 -2.19182 258.363 421.319 -197.284 -96.143 -0.795211 -1117.27 PRESSAVG: 1849100 668.648 186.309 203.648 186.309 435.655 72.9086 201.381 69.9442 -1146.79 GPRESSAVG: 1849100 662.589 199.361 198.463 189.338 429.904 59.823 195.923 70.1371 -1150.83 ENERGY: 1849100 6389.7352 12306.6222 5004.8714 271.3425 -112968.5480 940.1979 1.7899 0.0000 35070.0899 -52983.8990 307.2623 -88053.9889 -52803.9111 309.7049 -12438.6305 90.9102 455218.0680 -14.1622 -19.4450 SMD 1849200 -24.2421 -3.72669 -13.4834 0 -0 25.663 PRESSURE: 1849200 -11894.6 83.8212 235.123 83.8212 -12077 96.3215 235.237 94.5332 -13112.9 GPRESSURE: 1849200 699.737 -17.2099 159.734 231.575 437.665 -112.772 176.076 -13.5714 -889.913 PRESSAVG: 1849200 692.074 136.169 61.5142 136.169 275.585 35.5788 65.7867 31.1095 -1042.53 GPRESSAVG: 1849200 687.073 143.55 58.5417 131.337 278.035 40.3015 76.9474 20.0991 -1029.71 ENERGY: 1849200 6365.0461 12323.7547 5064.4597 239.4757 -113421.0619 1227.7988 2.5313 0.0000 35226.5097 -52971.4857 308.6328 -88197.9955 -52788.0526 309.4869 -12361.4840 82.4967 454414.7440 -24.9579 -21.5327 SMD 1849300 -24.2638 -3.78002 -13.2768 0 -0 11.2392 PRESSURE: 1849300 -11417.4 208.277 74.5923 208.277 -11700.2 69.7788 87.0298 67.4925 -13014.5 GPRESSURE: 1849300 968.221 198.634 100.016 234.37 581.615 117.439 176.643 72.3608 -832.479 PRESSAVG: 1849300 648.946 121.538 93.9414 121.538 404.805 82.0975 99.796 79.5582 -976.005 GPRESSAVG: 1849300 643.86 121.371 98.1215 126.768 400.234 79.2929 86.3224 78.1222 -981.594 ENERGY: 1849300 6492.5745 12328.5053 5028.2473 253.6013 -113481.1575 1229.9814 2.4873 0.0000 35288.1928 -52857.5675 309.1732 -88145.7603 -52675.5582 309.7486 -12044.0114 239.1190 454517.6689 25.9153 20.8333 SMD 1849400 -23.9432 -3.46514 -13.2518 0 -0 9.43257 PRESSURE: 1849400 -11767.3 280.887 303.618 280.887 -11782 199.751 300.828 198.76 -13027.8 GPRESSURE: 1849400 827.452 280.869 163.09 247.692 267.831 83.9165 305.839 68.845 -1145.1 PRESSAVG: 1849400 714.746 104.986 57.8981 104.986 409.176 38.6891 67.8616 39.1747 -1075.75 GPRESSAVG: 1849400 722.85 97.3437 53.8362 94.1559 403.312 44.7952 70.2498 43.767 -1072.71 ENERGY: 1849400 6375.2262 12288.8920 5069.0003 257.3290 -113185.5752 1123.9898 1.6758 0.0000 35127.2385 -52942.2238 307.7630 -88069.4623 -52753.6531 309.0346 -12192.3394 -16.6055 454626.2383 16.0579 17.8162 SMD 1849500 -23.8171 -3.3468 -13.2038 0 -0 6.03229 PRESSURE: 1849500 -10531 -147.239 261.808 -147.239 -11544.6 258.256 256.971 253.867 -12126.1 GPRESSURE: 1849500 1253.15 -4.34961 44.9221 -26.6306 648.262 86.1614 -104.236 111.587 -582.811 PRESSAVG: 1849500 612.363 61.3643 248.094 61.3643 356.245 83.9506 244.312 80.1761 -1015.69 GPRESSAVG: 1849500 602.759 65.4894 242.814 65.7153 371.163 92.5572 240.045 71.6941 -1022.14 ENERGY: 1849500 6348.3911 12266.0116 5046.5418 262.7435 -113408.0821 1286.4199 1.1899 0.0000 35175.1709 -53021.6132 308.1830 -88196.7841 -52825.9263 309.1104 -11400.5467 439.5328 454735.8911 -15.6930 -16.0736 SMD 1849600 -23.8581 -4.06975 -13.0853 0 0 -2.27017 PRESSURE: 1849600 -11031.3 292.794 84.9427 292.794 -11626.5 106.442 86.4048 103.898 -12404.3 GPRESSURE: 1849600 907.851 246.978 24.5842 79.1324 463.915 7.11658 41.6518 62.6435 -613.541 PRESSAVG: 1849600 729.46 236.457 63.0208 236.457 272.773 26.0934 61.1119 23.3771 -956.729 GPRESSAVG: 1849600 740.622 225.466 66.934 244.418 276.659 24.8214 63.7859 22.4605 -960.964 ENERGY: 1849600 6374.9439 12106.6323 4985.6843 246.2485 -113420.5307 1288.4162 0.9340 0.0000 35325.8558 -53091.8156 309.5032 -88417.6715 -52904.6625 309.1480 -11687.3426 252.7419 455092.4886 15.1680 18.7721 SMD 1849700 -23.9667 -3.80907 -13.3428 0 -0 15.5528 PRESSURE: 1849700 -11651.4 457.37 2.13647 457.37 -12391.4 92.4214 10.5669 88.0678 -12413.8 GPRESSURE: 1849700 609.421 177.778 42.1884 350.966 235.667 -64.337 198.38 46.839 -637.814 PRESSAVG: 1849700 720.159 129.74 -2.64558 129.74 393.769 70.0173 1.00648 66.5579 -1046.21 GPRESSAVG: 1849700 721.021 149.654 -0.902556 119.834 392.501 58.781 -1.94555 72.3404 -1034.51 ENERGY: 1849700 6460.0552 12306.7612 5051.4078 252.5884 -113392.6298 1226.1294 1.7687 0.0000 35134.4895 -52959.4296 307.8265 -88093.9192 -52769.7502 309.1555 -12152.1928 69.0915 455142.7267 22.5732 26.3374 SMD 1849800 -23.3721 -3.35666 -13.2121 0 -0 6.40166 PRESSURE: 1849800 -11350 185.24 307.325 185.24 -12063.7 46.6113 312.113 52.6896 -13458.1 GPRESSURE: 1849800 729.361 -20.2265 100.777 -93.9757 385.49 148.342 168.997 -15.194 -1353.01 PRESSAVG: 1849800 698.356 137.219 49.066 137.219 316.824 34.8956 56.4818 33.3797 -1021.28 GPRESSAVG: 1849800 704.132 128.329 46.9813 127.159 305.476 42.0393 63.4992 30.7012 -1018.18 ENERGY: 1849800 6346.3930 12250.4490 5026.2254 251.4562 -113428.2919 1281.5010 2.4584 0.0000 35302.2514 -52967.5574 309.2964 -88269.8088 -52770.8355 309.1752 -12290.6013 -79.3862 456099.7255 -2.0343 -2.8556 SMD 1849900 -23.3575 -3.22729 -13.4861 0 -0 25.3692 PRESSURE: 1849900 -11541.9 106.821 216.957 106.821 -12463.9 317.47 217.713 324.776 -13247.2 GPRESSURE: 1849900 633.912 48.8302 183.606 40.2832 180.097 81.0806 104.895 115.261 -1028.04 PRESSAVG: 1849900 715.133 218.833 132.743 218.833 291.581 41.8819 132.937 50.4657 -981.549 GPRESSAVG: 1849900 706.79 215.631 128.639 223.588 297.304 37.3605 129.972 54.6353 -986.171 ENERGY: 1849900 6352.7047 12325.5360 5000.2485 241.5057 -113341.0721 1259.3119 3.7444 0.0000 35217.6281 -52940.3930 308.5550 -88158.0211 -52752.6037 308.6721 -12417.6976 -71.3424 455836.5582 8.3885 5.9743 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1850000 -23.496 -3.44713 -13.2183 0 -0 6.68829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1850000 -11091.5 347.744 126.086 347.744 -12479.9 -96.8894 126.516 -93.9178 -13316.7 GPRESSURE: 1850000 739.242 389.254 -13.9025 284.336 111.777 28.3569 180.68 -110.005 -1167.19 PRESSAVG: 1850000 723.466 117.02 50.2427 117.02 179.802 7.07174 51.3652 11.9574 -971.438 GPRESSAVG: 1850000 710.409 117.381 59.0466 127.946 181.406 2.80606 55.6232 10.0564 -968.698 TIMING: 1850000 CPU: 43059.2, 0.023286/step Wall: 43059.2, 0.023286/step, 26.8436 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850000 6378.1905 12379.7803 5007.9171 250.6919 -113110.9006 997.8090 2.1729 0.0000 35170.3082 -52924.0307 308.1404 -88094.3389 -52737.8106 309.7641 -12296.0328 -105.3919 455446.2475 -22.7232 -25.6276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1850000 WRITING COORDINATES TO DCD FILE AT STEP 1850000 WRITING COORDINATES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART VELOCITIES SMD 1850100 -23.3682 -3.93188 -13.0006 0 0 -8.50178 PRESSURE: 1850100 -11361.3 -179.996 -178.465 -179.996 -11916.3 85.4123 -174.182 82.2793 -13260.3 GPRESSURE: 1850100 661.95 -116.038 -98.0865 47.7805 197.908 -51.871 -41.1097 160.674 -1422.56 PRESSAVG: 1850100 867.274 76.4653 34.4512 76.4653 295.701 82.8926 34.883 86.0198 -1097.24 GPRESSAVG: 1850100 880.242 69.1303 40.893 72.4279 290.861 83.5132 33.7852 87.7664 -1100.27 ENERGY: 1850100 6397.6597 12256.0021 5000.2409 262.8900 -113336.2524 1166.6967 3.1643 0.0000 35259.5754 -52990.0234 308.9225 -88249.5988 -52807.2659 309.6820 -12179.3240 -187.5663 455445.5115 21.9106 23.6098 SMD 1850200 -23.0397 -4.0167 -12.4237 0 0 -48.6583 PRESSURE: 1850200 -11325.4 -2.02943 73.8913 -2.02943 -12259 319.675 91.2682 319.708 -13884.6 GPRESSURE: 1850200 740.112 129.676 -0.598527 132.811 245.728 43.4048 6.56926 302.538 -1659.36 PRESSAVG: 1850200 810.922 69.354 117.792 69.354 438.938 140.913 130.412 138.966 -1229.69 GPRESSAVG: 1850200 819.469 72.3918 113.052 76.9467 431.669 142.89 129.253 143.186 -1233.47 ENERGY: 1850200 6470.7788 12103.2608 5063.8869 237.0251 -113120.7998 1125.6238 2.8050 0.0000 35189.7541 -52927.6653 308.3107 -88117.4194 -52740.2837 309.5473 -12489.6939 -224.5074 455819.6225 6.7239 5.8878 SMD 1850300 -22.9572 -3.80992 -12.5856 0 0 -37.4747 PRESSURE: 1850300 -11219.9 -45.1438 -105.557 -45.1438 -11569.1 94.2474 -81.7762 92.317 -13372.8 GPRESSURE: 1850300 814.462 -173.327 -31.1348 -173.264 423.421 220.097 81.5424 2.31845 -1323.32 PRESSAVG: 1850300 843.522 79.1503 17.8558 79.1503 383.473 102.46 38.6018 104.049 -1208.05 GPRESSAVG: 1850300 836.742 91.6617 16.4541 76.9073 385.879 102.631 42.5678 99.5644 -1198.8 ENERGY: 1850300 6374.5264 12278.1762 5011.1489 258.5631 -113053.2648 906.2119 3.5004 0.0000 35234.6523 -52986.4857 308.7041 -88221.1380 -52803.8353 310.0727 -12053.9401 -28.4806 456240.2481 6.3145 7.9393 SMD 1850400 -23.7512 -3.39896 -12.6849 0 0 -30.6494 PRESSURE: 1850400 -11398.1 -72.1798 -123.802 -72.1798 -11398.1 -138.286 -109.647 -143.34 -13493.7 GPRESSURE: 1850400 703.534 199.587 -127.273 10.6743 475.485 -86.3006 -150.714 -181.121 -1411.08 PRESSAVG: 1850400 710.909 103.002 131.264 103.002 421.189 -47.2895 146.823 -54.4391 -1275.48 GPRESSAVG: 1850400 711.258 95.4795 130.884 98.1193 418.835 -44.8994 146.839 -61.7104 -1269.66 ENERGY: 1850400 6297.1625 12223.5162 4987.6970 266.9024 -113413.5222 1190.3465 1.8524 0.0000 35462.9595 -52983.0857 310.7044 -88446.0452 -52795.3989 309.7671 -12096.6434 -77.3536 455031.1781 -47.7944 -46.5211 SMD 1850500 -23.4739 -3.42581 -12.6994 0 0 -29.7072 PRESSURE: 1850500 -11161.8 110.662 252.728 110.662 -11404.3 -39.778 253.421 -44.9786 -13342.6 GPRESSURE: 1850500 1132.59 268.247 131.426 38.1125 973.707 95.1349 146.116 33.5173 -927.53 PRESSAVG: 1850500 692.322 56.8555 31.3623 56.8555 516.863 40.7536 39.2693 34.61 -1265.77 GPRESSAVG: 1850500 695.915 52.9679 31.0062 61.989 524.619 31.9055 36.9533 42.4985 -1270.17 ENERGY: 1850500 6320.8420 12293.0961 4973.5381 255.9440 -113229.2842 1094.0572 1.6417 0.0000 35261.7317 -53028.4336 308.9414 -88290.1653 -52839.6002 309.1063 -11969.5665 392.9230 455002.7767 -18.8613 -16.5437 SMD 1850600 -23.5588 -3.4363 -13.115 0 0 -0.905448 PRESSURE: 1850600 -12005.6 53.3419 -175.215 53.3419 -12199.9 -120.152 -183.962 -115.204 -13099.1 GPRESSURE: 1850600 324.642 141.607 -131.349 329.452 152.448 -11.2211 -38.5206 -128.686 -868.728 PRESSAVG: 1850600 679.106 105.367 91.8492 105.367 440.281 26.8933 88.234 27.3167 -1126.77 GPRESSAVG: 1850600 679.973 99.0358 91.589 106.774 435.253 35.9257 83.0309 18.856 -1132.69 ENERGY: 1850600 6430.8715 12263.7031 4994.6318 262.6863 -113568.8655 1141.0181 1.5776 0.0000 35443.2036 -53031.1735 310.5313 -88474.3771 -52836.9642 309.4797 -12434.8407 -130.5459 455563.6167 -2.4596 -5.8201 SMD 1850700 -24.0148 -3.56239 -12.9604 0 0 -11.7142 PRESSURE: 1850700 -11366.5 -295.386 -108.622 -295.386 -11371.1 -322.165 -120.899 -299.142 -13786.2 GPRESSURE: 1850700 611.35 58.1255 297.523 35.418 555.358 -235.072 85.7261 -235.371 -1367.96 PRESSAVG: 1850700 676.029 43.0009 49.2414 43.0009 419.971 34.3515 39.1781 49.7393 -1108.04 GPRESSAVG: 1850700 667.459 56.6429 50.5467 34.6794 417.8 35.0514 49.816 57.4701 -1099.67 ENERGY: 1850700 6417.3634 12281.2349 5007.7376 254.6947 -113330.1591 1228.0034 2.8436 0.0000 35057.4292 -53080.8523 307.1514 -88138.2815 -52895.3733 309.6409 -12174.5635 -67.0827 455589.6819 -4.0132 -4.8031 SMD 1850800 -24.3562 -3.61249 -12.7401 0 0 -27.0922 PRESSURE: 1850800 -11454.9 384.536 -147.639 384.536 -11216.2 -191.533 -162.087 -175.302 -12860.8 GPRESSURE: 1850800 881.055 453.808 -76.6694 249.568 934.477 -70.6119 -179.234 64.906 -1101.52 PRESSAVG: 1850800 824.783 46.424 -12.6579 46.424 297.242 0.179849 -26.5433 17.7693 -1210.21 GPRESSAVG: 1850800 825.18 38.3241 -8.01969 56.5954 312.047 -8.47776 -27.0896 20.3935 -1220.2 ENERGY: 1850800 6387.5840 12273.7478 5029.6428 241.3312 -113429.4216 1299.3830 2.7278 0.0000 35119.2426 -53075.7625 307.6930 -88195.0051 -52897.3671 308.6686 -11843.9667 238.0045 454909.6012 -29.3953 -27.6581 SMD 1850900 -24.0638 -3.79844 -12.6407 0 0 -34.0643 PRESSURE: 1850900 -11658.5 43.4562 -17.1349 43.4562 -12042.3 96.4288 -45.4403 115.426 -13370.3 GPRESSURE: 1850900 635.493 -102.486 -9.69148 -147.821 166.697 146.704 113.248 378.695 -1334.84 PRESSAVG: 1850900 686.75 183.217 53.1034 183.217 439.426 103.074 30.7612 121.145 -1151.83 GPRESSAVG: 1850900 691.726 186.742 49.9506 172.344 436.815 111.872 25.4314 105.852 -1155.35 ENERGY: 1850900 6415.7691 12286.2760 5010.0354 253.5072 -113500.6205 1240.4915 3.2566 0.0000 35145.4669 -53145.8179 307.9227 -88291.2848 -52954.9204 308.5334 -12357.0222 -177.5502 455539.6613 -8.5518 -8.9373 SMD 1851000 -23.4702 -3.67908 -12.7087 0 0 -29.4136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1851000 -11194 -100.602 -274.971 -100.602 -12132.5 73.6398 -286.098 82.6153 -13942.3 GPRESSURE: 1851000 1178.89 1.67839 -177.669 -123.908 49.6784 45.6588 -259.474 295.236 -1387.03 PRESSAVG: 1851000 890.345 64.189 -93.9555 64.189 361.239 -5.37615 -115.945 8.15921 -1172.79 GPRESSAVG: 1851000 885.309 49.8974 -95.1996 70.0024 357.412 -9.62041 -104.411 17.7537 -1168.16 TIMING: 1851000 CPU: 43082.4, 0.0232177/step Wall: 43082.4, 0.0232177/step, 26.7584 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1851000 6340.8750 12258.9719 5031.4168 259.7202 -113565.4849 1283.1737 1.6097 0.0000 35246.2424 -53143.4752 308.8057 -88389.7176 -52957.5786 308.9650 -12422.9195 -52.8210 455245.8049 26.2659 24.8543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1851000 WRITING COORDINATES TO DCD FILE AT STEP 1851000 WRITING COORDINATES TO RESTART FILE AT STEP 1851000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1851000 FINISHED WRITING RESTART VELOCITIES SMD 1851100 -23.3645 -3.28488 -13.3042 0 -0 11.8972 PRESSURE: 1851100 -11478.2 -370.384 -43.1279 -370.384 -11446.8 175.259 -51.7138 177.72 -13134 GPRESSURE: 1851100 773.898 -157.158 -176.513 -237.403 679.992 106.399 -207.988 -24.2626 -1041.92 PRESSAVG: 1851100 809.29 48.6746 48.3651 48.6746 341.958 93.9011 39.1728 96.8885 -1067.99 GPRESSAVG: 1851100 803.534 57.4242 39.7119 58.834 341.041 104.566 35.354 92.7172 -1064.02 ENERGY: 1851100 6221.3684 12345.2508 5018.2922 240.3976 -113382.2662 1098.1815 1.6620 0.0000 35288.8474 -53168.2662 309.1789 -88457.1137 -52973.2686 308.3484 -12019.6861 137.3224 455920.7548 27.7543 26.8528 SMD 1851200 -23.8145 -3.38698 -13.1229 0 0 -0.771621 PRESSURE: 1851200 -11616.5 -22.0513 2.12343 -22.0513 -11961.6 346.17 -1.44609 347.137 -13660.6 GPRESSURE: 1851200 581.296 -190.884 -62.3541 -123.443 263.85 -2.47162 67.8384 175.281 -1475.2 PRESSAVG: 1851200 784.273 50.8228 113.796 50.8228 391.097 68.3153 108.141 69.2203 -1150.31 GPRESSAVG: 1851200 785.162 49.2228 113.714 36.5176 388.883 53.9494 102.331 76.2092 -1149.83 ENERGY: 1851200 6435.2936 12268.6103 5071.2197 224.7186 -113613.6780 1270.6120 1.1491 0.0000 35184.1555 -53157.9193 308.2617 -88342.0748 -52971.9563 308.5470 -12412.9173 -210.0186 455197.6834 8.3545 8.0710 SMD 1851300 -23.9923 -3.67836 -12.9919 0 0 -9.94003 PRESSURE: 1851300 -11393.4 -179.174 208.76 -179.174 -12111.8 444.372 196.181 447.941 -13410.2 GPRESSURE: 1851300 831.183 -280.411 185.801 -88.2043 197.509 367.539 80.1008 198.201 -1107.15 PRESSAVG: 1851300 916.554 10.7908 132.632 10.7908 220.015 126.924 125.473 129.504 -1086.55 GPRESSAVG: 1851300 918.925 11.5868 142.018 11.2181 231.015 134.308 128.013 125.464 -1090.62 ENERGY: 1851300 6315.4648 12442.9166 5067.8045 229.0687 -113532.6537 1237.0052 2.3577 0.0000 35188.6448 -53049.3914 308.3010 -88238.0362 -52867.4387 308.4607 -12305.1531 -26.1529 455735.9083 16.6730 19.7735 SMD 1851400 -23.6749 -3.36506 -12.9949 0 0 -9.80268 PRESSURE: 1851400 -11060.7 -234.561 386.581 -234.561 -11629.2 187.594 371.162 192.594 -13412.4 GPRESSURE: 1851400 934.169 -71.3043 330.245 -63.3933 549.993 163.582 167.274 175.529 -933.441 PRESSAVG: 1851400 802.877 -34.8993 144.779 -34.8993 320.101 135.608 130.726 139.583 -1114.16 GPRESSAVG: 1851400 812.137 -29.1031 136.725 -29.2982 314.943 128.865 130.139 151.288 -1107.86 ENERGY: 1851400 6385.2741 12290.4563 5076.1351 260.0701 -113716.1603 1297.9946 3.7895 0.0000 35366.5887 -53035.8520 309.8601 -88402.4407 -52845.6695 309.7421 -12034.0907 183.5739 455686.7488 2.9388 6.4055 SMD 1851500 -23.6614 -3.42418 -13.0159 0 0 -8.41363 PRESSURE: 1851500 -11403.8 87.8997 380.866 87.8997 -12179.9 15.8896 357.369 21.3988 -13313.1 GPRESSURE: 1851500 574.61 200.099 17.5202 138.217 90.2729 118.374 84.312 70.1908 -1286 PRESSAVG: 1851500 758.633 48.8306 147.303 48.8306 258.101 86.6578 124.891 89.7404 -1038.84 GPRESSAVG: 1851500 758.299 46.0215 150.467 52.4312 260.681 85.3796 115.276 82.2725 -1044.24 ENERGY: 1851500 6410.2530 12369.7619 5057.2815 242.0790 -113329.6522 1050.9697 4.0796 0.0000 35086.4586 -53108.7688 307.4057 -88195.2273 -52926.7773 309.5864 -12298.9282 -207.0400 455784.0640 -7.3683 -8.4211 SMD 1851600 -23.6979 -3.35984 -12.8393 0 0 -20.7506 PRESSURE: 1851600 -11507.3 15.4368 190.264 15.4368 -11986.9 -75.7351 159.784 -68.5051 -12953.9 GPRESSURE: 1851600 726.609 6.70071 229.781 -180.868 420.019 -167.359 63.4097 -180.135 -1097.78 PRESSAVG: 1851600 736.321 46.5301 152.398 46.5301 415.274 -35.6288 126.125 -30.7339 -1138.71 GPRESSAVG: 1851600 729.525 46.5901 155.537 40.889 405.912 -26.4549 128.134 -29.9893 -1133.25 ENERGY: 1851600 6415.6735 12227.8574 5051.6349 245.7067 -113388.1446 1079.4990 6.0589 0.0000 35330.6760 -53031.0382 309.5454 -88361.7142 -52847.0945 308.8316 -12149.3546 16.2827 455618.3854 4.2941 0.7292 SMD 1851700 -23.235 -3.0552 -12.694 0 0 -30.9175 PRESSURE: 1851700 -12159.8 37.2525 244.618 37.2525 -12720.9 -311.905 227.039 -310.319 -12630.2 GPRESSURE: 1851700 244.818 15.7251 106.296 120.014 12.1518 -299.383 206.245 -279.196 -699.427 PRESSAVG: 1851700 797.645 -23.0419 87.3541 -23.0419 318.76 -17.0177 61.6566 -13.5142 -1097.76 GPRESSAVG: 1851700 798.041 -20.2305 90.2655 -26.5294 327.916 -27.3952 74.762 -14.1278 -1099.86 ENERGY: 1851700 6370.9685 12401.1100 4990.8101 256.6424 -113282.8835 1006.9756 5.2456 0.0000 35293.7053 -52957.4260 309.2215 -88251.1313 -52767.0726 309.5333 -12503.6515 -147.4858 455224.0705 6.2161 8.6984 SMD 1851800 -22.9438 -2.58842 -12.771 0 0 -25.6382 PRESSURE: 1851800 -11466.5 8.41997 100.03 8.41997 -12597 320.455 91.228 327.125 -13275.9 GPRESSURE: 1851800 642.733 -44.3274 288.41 -105.052 -93.7932 316.36 113.501 243.981 -1037.12 PRESSAVG: 1851800 835.891 -15.7433 94.5358 -15.7433 188.465 -45.1396 83.6069 -39.5007 -1062.15 GPRESSAVG: 1851800 836.046 -26.8323 96.2615 -4.02504 189.082 -30.5334 80.2975 -48.721 -1077.1 ENERGY: 1851800 6327.9535 12418.6012 5055.9888 240.3390 -113279.9542 971.9288 2.9823 0.0000 35389.7371 -52872.4236 310.0629 -88262.1607 -52683.9633 309.9051 -12446.4941 -162.7267 455506.7050 -12.5971 -17.3253 SMD 1851900 -23.1496 -3.38284 -12.6681 0 0 -32.8557 PRESSURE: 1851900 -11233.7 -202.806 132.581 -202.806 -12085.6 196.397 129.92 197.487 -13556.2 GPRESSURE: 1851900 763.675 -189.226 265.465 -99.1202 260.759 150.14 93.2465 -112.025 -1109.46 PRESSAVG: 1851900 718.938 16.3063 184.454 16.3063 246.033 37.1056 177.714 42.3741 -1036.49 GPRESSAVG: 1851900 714.895 22.933 172.825 2.69977 239.736 31.9328 173.598 47.4895 -1023.97 ENERGY: 1851900 6386.9956 12436.5766 4998.6052 240.7784 -113481.9468 1150.2948 2.4810 0.0000 35317.6078 -52948.6075 309.4309 -88266.2153 -52763.9723 309.4182 -12291.8274 -28.3419 455988.0907 -23.8391 -23.1121 SMD 1852000 -23.0974 -3.84745 -12.2796 0 0 -59.9216 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1852000 -11533.2 254.544 94.8655 254.544 -12067.7 -180.144 96.112 -180.733 -13214.2 GPRESSURE: 1852000 447.409 330.356 66.0049 156.886 231.526 -88.6184 28.2103 -54.7997 -1363.42 PRESSAVG: 1852000 778.064 55.0705 170.273 55.0705 403.925 -14.4999 173.144 -14.472 -1199.27 GPRESSAVG: 1852000 786.008 61.0623 171.768 56.506 402.66 -10.9825 169.176 -20.2845 -1198.31 TIMING: 1852000 CPU: 43105.7, 0.0232942/step Wall: 43105.7, 0.0232942/step, 26.8401 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1852000 6433.5831 12446.7374 5020.5586 253.7100 -113674.3458 1312.6342 0.9781 0.0000 35261.3880 -52944.7563 308.9384 -88206.1443 -52757.6621 309.8542 -12271.6767 -228.1603 455611.7784 -5.7622 -3.2127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1852000 WRITING COORDINATES TO DCD FILE AT STEP 1852000 WRITING COORDINATES TO RESTART FILE AT STEP 1852000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1852000 FINISHED WRITING RESTART VELOCITIES SMD 1852100 -23.3944 -3.92791 -12.1214 0 0 -70.9798 PRESSURE: 1852100 -11262.1 452.763 256.595 452.763 -12097.6 30.3872 262.386 30.7653 -12529 GPRESSURE: 1852100 727.02 239.592 282.648 239.402 435.062 49.5813 -14.0994 65.8648 -638.986 PRESSAVG: 1852100 709.751 112.051 151.812 112.051 360.191 5.79214 155.102 7.65414 -1086.23 GPRESSAVG: 1852100 708.687 98.6646 166.513 112.48 363.282 5.55607 153.785 13.3177 -1090.42 ENERGY: 1852100 6336.7220 12422.3762 5011.5107 236.2828 -113538.1592 1286.5313 1.5344 0.0000 35371.7965 -52871.4053 309.9057 -88243.2018 -52683.9633 310.2468 -11962.9201 174.3652 455141.7735 -5.4301 -6.1504 SMD 1852200 -23.7846 -4.00648 -12.1751 0 0 -67.317 PRESSURE: 1852200 -11517.6 313.238 310.665 313.238 -11760.8 126.938 318.058 131.115 -13458.1 GPRESSURE: 1852200 668.753 332.377 66.6062 170.149 462.387 214.626 -13.4505 172.397 -1493.42 PRESSAVG: 1852200 822.726 34.1241 81.8374 34.1241 360.734 69.8741 81.711 67.9705 -1115.72 GPRESSAVG: 1852200 827.287 41.1745 74.4092 32.1741 358.914 60.7717 72.6913 68.2878 -1120.71 ENERGY: 1852200 6336.7570 12372.4695 5024.9010 256.4775 -113540.2004 1321.8795 1.8438 0.0000 35349.6349 -52876.2372 309.7115 -88225.8721 -52682.4276 310.0380 -12245.5296 -120.7611 456000.5367 22.5798 21.8307 LDB: ============= START OF LOAD BALANCING ============== 43154.8 LDB: ============== END OF LOAD BALANCING =============== 43154.8 SMD 1852300 -23.2459 -3.3197 -12.5179 0 0 -43.5705 PRESSURE: 1852300 -11393.9 337.94 -171.132 337.94 -11549.5 -225.295 -160.99 -230.031 -13174.1 GPRESSURE: 1852300 1048.53 339.536 -12.2408 354.49 583.69 24.3406 -156.374 -142.798 -1254.25 PRESSAVG: 1852300 822.924 82.5244 13.227 82.5244 474.601 84.5665 24.6054 85.0781 -1281.11 GPRESSAVG: 1852300 823.811 83.7309 2.51287 98.3676 467.039 79.718 46.2954 76.5127 -1274.57 ENERGY: 1852300 6376.4294 12328.6284 5117.1787 257.0407 -113697.3078 1497.1040 1.5755 0.0000 35336.3149 -52783.0361 309.5948 -88119.3510 -52600.5901 310.1393 -12039.1948 125.9900 456395.7452 5.4709 5.4274 LDB: ============= START OF LOAD BALANCING ============== 43157.1 LDB: TIME 43157.1 LOAD: AVG 1.54629 MAX 1.58898 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26082 LDB: TIME 43157.1 LOAD: AVG 1.54629 MAX 1.58898 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26082 LDB: ============== END OF LOAD BALANCING =============== 43157.1 SMD 1852400 -23.1414 -3.52758 -13.3898 0 -0 16.9404 PRESSURE: 1852400 -11317.3 257.408 230.063 257.408 -11702.9 -201.279 242.785 -204.781 -13553.9 GPRESSURE: 1852400 1166.5 154.249 68.2296 318.08 515.649 12.8638 107.508 87.5976 -1272.76 PRESSAVG: 1852400 719.075 132.825 1.77798 132.825 518.758 80.1014 15.1107 77.0442 -1312.52 GPRESSAVG: 1852400 711.332 130.181 11.4689 121.78 519.454 91.1853 1.40986 94.4204 -1312.93 ENERGY: 1852400 6444.6811 12344.8061 5038.4691 262.6297 -113601.8931 1437.5668 2.1628 0.0000 35263.5511 -52808.0264 308.9573 -88071.5774 -52625.2012 310.0573 -12191.3702 136.4627 456365.3277 -24.8944 -27.3806 SMD 1852500 -23.1176 -3.99034 -12.8153 0 0 -23.0458 PRESSURE: 1852500 -11594.8 -66.7296 9.02586 -66.7296 -11778.9 176.591 17.4198 182.61 -13638.1 GPRESSURE: 1852500 660.035 132.699 -170.651 331.211 452.921 194.937 -63.504 147.14 -1311.22 PRESSAVG: 1852500 829.477 113.45 50.2811 113.45 341.467 171.638 61.9348 173.782 -1163.61 GPRESSAVG: 1852500 830.127 114.59 43.0628 118.258 341.346 174.391 59.7954 161.76 -1167.19 ENERGY: 1852500 6382.0047 12388.6823 5066.2764 224.9037 -113342.5671 1265.2262 1.8313 0.0000 35312.6987 -52700.9439 309.3879 -88013.6425 -52508.6614 309.7516 -12337.2285 -66.0889 455393.2712 2.4438 1.4278 SMD 1852600 -23.337 -3.54623 -12.61 0 0 -37.3782 PRESSURE: 1852600 -11888.8 -97.213 142.069 -97.213 -11826.1 -44.0875 132.823 -37.2346 -13695.1 GPRESSURE: 1852600 549.361 93.6639 99.1606 -61.417 293.941 99.705 -134.043 -25.7272 -1307.9 PRESSAVG: 1852600 821.801 85.556 28.0355 85.556 351.469 96.4704 25.2864 99.8457 -1177.63 GPRESSAVG: 1852600 826.299 84.4909 29.3586 81.1609 360.144 97.8577 34.5755 99.8548 -1175.11 ENERGY: 1852600 6415.6893 12380.2920 5037.4426 240.8028 -113797.5930 1465.1401 2.1945 0.0000 35561.1363 -52694.8954 311.5646 -88256.0317 -52509.9125 311.3416 -12470.0057 -154.8663 454536.5207 -1.4542 3.7763 SMD 1852700 -23.6723 -3.4556 -12.5394 0 0 -42.3552 PRESSURE: 1852700 -11470.4 -164.428 172.51 -164.428 -11387.2 336.496 164.531 346.01 -13649.5 GPRESSURE: 1852700 890.401 137.356 107.827 72.6912 619.599 362.288 249.409 366.668 -1268.01 PRESSAVG: 1852700 746.837 21.3957 35.6249 21.3957 464.455 69.6436 25.7057 79.4144 -1193.68 GPRESSAVG: 1852700 741.355 28.3264 37.8713 18.5937 459.431 65.863 23.2924 81.5009 -1188.41 ENERGY: 1852700 6407.6307 12371.1820 5048.5579 254.2504 -113315.4836 1155.9225 2.3767 0.0000 35339.7918 -52735.7716 309.6253 -88075.5634 -52553.4791 311.1379 -12169.0341 80.6634 454658.9751 5.8722 4.1254 SMD 1852800 -23.7275 -3.34836 -12.89 0 0 -18.0629 PRESSURE: 1852800 -11679 -723.239 214.684 -723.239 -11212.8 383.612 205.767 396.36 -13008.2 GPRESSURE: 1852800 1146.34 -191.609 170.267 -284.309 642.327 465.171 247.992 309.135 -723.747 PRESSAVG: 1852800 790.204 -77.5742 41.0331 -77.5742 419.535 91.7254 35.6556 100.487 -1252.47 GPRESSAVG: 1852800 788.121 -86.8105 35.2688 -68.4321 417.019 89.4635 42.8458 95.9814 -1254.64 ENERGY: 1852800 6326.8493 12334.3667 5097.3478 254.7382 -113687.3449 1589.5662 2.4700 0.0000 35312.3348 -52769.6719 309.3847 -88082.0067 -52588.3434 310.7302 -11966.6814 354.9736 454445.7051 -14.2438 -16.5001 SMD 1852900 -23.7757 -3.4165 -12.5115 0 0 -44.4329 PRESSURE: 1852900 -11392 -288.173 232.575 -288.173 -11587.6 409.403 228.677 413.749 -13407 GPRESSURE: 1852900 1010.87 -108.366 258.331 50.8597 361.3 297.485 -56.1339 249.69 -1394.38 PRESSAVG: 1852900 748.338 -151.184 121.771 -151.184 514.101 154.174 115.159 161.831 -1214.36 GPRESSAVG: 1852900 745.95 -138.442 117.036 -165.225 516.958 156.19 107.765 169.44 -1216.04 ENERGY: 1852900 6470.9205 12200.3568 5093.1774 242.8907 -113463.3571 1354.3106 3.3724 0.0000 35241.7709 -52856.5577 308.7665 -88098.3287 -52671.7366 310.1636 -12128.8432 -7.4035 454701.8521 16.0256 15.6219 SMD 1853000 -24.1434 -3.19474 -12.3544 0 0 -55.4139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1853000 -11303.9 -174.722 -64.1653 -174.722 -11935.2 -113.505 -60.2059 -114.439 -13769.3 GPRESSURE: 1853000 937.803 -126.232 91.288 -44.393 388.286 -29.1715 44.2952 -217.428 -1521.04 PRESSAVG: 1853000 826.068 -137.542 -31.4014 -137.542 438.628 -0.741348 -30.8147 1.40638 -1279.73 GPRESSAVG: 1853000 827.301 -153.565 -14.0558 -133.608 437.14 -4.96413 -33.9892 -1.87297 -1289.06 TIMING: 1853000 CPU: 43129, 0.0232494/step Wall: 43129, 0.0232494/step, 26.7821 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1853000 6341.6851 12293.7104 5024.1918 247.4277 -113633.2929 1426.6503 3.5196 0.0000 35375.8575 -52920.2504 309.9413 -88296.1080 -52732.0136 309.6504 -12336.1210 -64.9833 455365.2137 -5.0103 -8.2057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1853000 WRITING COORDINATES TO DCD FILE AT STEP 1853000 WRITING COORDINATES TO RESTART FILE AT STEP 1853000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1853000 FINISHED WRITING RESTART VELOCITIES SMD 1853100 -24.6218 -2.9151 -12.4011 0 0 -52.2438 PRESSURE: 1853100 -11114.5 -127.456 39.1135 -127.456 -11309.4 394.345 44.1473 393.838 -13329.8 GPRESSURE: 1853100 1154.57 -109.99 -116.936 -10.509 823.377 94.0229 53.7682 208.849 -1101.17 PRESSAVG: 1853100 728.545 -42.7803 15.9352 -42.7803 416.033 -45.6156 19.0758 -46.1775 -1239.39 GPRESSAVG: 1853100 735.074 -38.7185 14.0221 -42.1655 419.447 -48.043 21.6684 -33.7362 -1232.22 ENERGY: 1853100 6307.5063 12295.4978 5022.4480 231.1833 -113644.7675 1607.9852 1.9458 0.0000 35311.6559 -52866.5452 309.3788 -88178.2011 -52675.9953 309.8356 -11917.8823 292.2605 455640.4976 -31.6035 -25.9012 SMD 1853200 -24.3097 -3.31444 -12.9163 0 0 -16.5153 PRESSURE: 1853200 -12093.6 149.766 -214.301 149.766 -11844.9 229.869 -208.891 230.617 -13422.5 GPRESSURE: 1853200 107.289 -7.23074 -98.467 113.711 202.558 -151.076 -137.75 -12.4852 -1524.07 PRESSAVG: 1853200 700.235 -48.4698 5.84742 -48.4698 521.807 70.9984 11.7992 72.7711 -1238.32 GPRESSAVG: 1853200 712.681 -45.6083 -1.36506 -54.8642 509.257 80.2398 11.7779 60.7249 -1238.52 ENERGY: 1853200 6355.0968 12334.5121 4996.1819 222.1351 -113418.5785 1277.4320 0.7944 0.0000 35409.0703 -52823.3560 310.2323 -88232.4263 -52638.0666 309.4540 -12453.6935 -404.7413 456410.5474 -5.4254 -5.5271 SMD 1853300 -24.0993 -3.30594 -13.3853 0 -0 15.9993 PRESSURE: 1853300 -11468.8 90.2192 -61.2842 90.2192 -11698.3 -104.653 -58.6435 -107.62 -13060.4 GPRESSURE: 1853300 753.533 -38.91 -41.8179 29.1625 368.929 -346.641 19.0586 -223.793 -1036.96 PRESSAVG: 1853300 756.556 -6.84273 -36.502 -6.84273 485.96 14.204 -31.3334 14.1959 -1217.03 GPRESSAVG: 1853300 748.423 -8.87825 -31.5616 -1.34109 489.242 10.1765 -25.1459 18.3727 -1217.59 ENERGY: 1853300 6402.7695 12317.7710 5046.1192 244.2938 -113198.5068 1220.9273 2.1237 0.0000 35153.8646 -52810.6378 307.9963 -87964.5024 -52627.3245 309.4666 -12075.8610 28.5017 455821.2107 8.4952 6.6903 SMD 1853400 -23.546 -3.26813 -12.7366 0 0 -29.1381 PRESSURE: 1853400 -11511.5 102.398 -352.667 102.398 -11650 72.1777 -345.898 67.2013 -13104.1 GPRESSURE: 1853400 864.1 11.7737 -56.7253 103.095 462.252 -87.0889 -187.87 -49.771 -880.063 PRESSAVG: 1853400 815.423 78.3529 -61.8159 78.3529 427.366 28.039 -56.5089 22.3284 -1194.74 GPRESSAVG: 1853400 820.634 77.5138 -57.8316 75.9062 441.743 25.7569 -66.2043 29.8226 -1194.42 ENERGY: 1853400 6438.4285 12279.7562 5049.0962 262.4629 -113331.6901 1135.3978 1.0196 0.0000 35411.6662 -52753.8626 310.2550 -88165.5288 -52570.8588 309.9315 -12088.5606 148.7630 455127.0201 16.0162 22.6507 SMD 1853500 -23.4275 -3.54045 -12.3358 0 0 -57.058 PRESSURE: 1853500 -11585 -66.9616 -338.796 -66.9616 -11122.6 251.315 -329.708 244.22 -13512.3 GPRESSURE: 1853500 840.857 -50.0551 -149.95 -4.68004 782.558 -12.0464 -183.589 188.595 -1327.58 PRESSAVG: 1853500 778.433 -27.5817 -90.2787 -27.5817 434.379 114.231 -82.8044 111.183 -1164.36 GPRESSAVG: 1853500 772.156 -29.9505 -92.2048 -17.3773 424.827 120.389 -76.8998 101.757 -1159.19 ENERGY: 1853500 6365.7808 12323.8720 5026.5721 248.0767 -113419.6725 1383.8769 1.5201 0.0000 35383.5158 -52686.4581 310.0084 -88069.9739 -52506.9229 310.5020 -12073.3003 98.6130 454758.9130 16.1492 12.5972 SMD 1853600 -23.5954 -3.31667 -12.8831 0 0 -19.0963 PRESSURE: 1853600 -11768.7 243.587 -14.0654 243.587 -11810.5 -66.1209 -13.1695 -72.7521 -13471.3 GPRESSURE: 1853600 893.774 33.1636 73.5262 137.901 384.804 -64.8841 71.1767 59.4661 -1407.11 PRESSAVG: 1853600 678.08 -18.7791 -12.9607 -18.7791 556.967 56.6995 -6.24827 48.0129 -1274.97 GPRESSAVG: 1853600 690.427 -8.48466 -17.6365 -27.0963 554.433 56.7466 -13.8917 42.3649 -1279.99 ENERGY: 1853600 6436.4134 12397.6543 5047.6314 239.6514 -113194.7141 1200.9270 1.3975 0.0000 35163.8485 -52707.1906 308.0838 -87871.0391 -52530.2115 310.3214 -12350.1475 -42.8439 455774.1044 -13.3064 -11.7097 SMD 1853700 -23.8977 -3.24065 -12.6682 0 0 -34.1013 PRESSURE: 1853700 -12645.4 40.417 -398.591 40.417 -11791.6 4.57745 -396.114 0.350548 -14285.7 GPRESSURE: 1853700 238.336 -20.1962 -258.465 -33.0097 409.89 49.8129 -78.5233 -30.1702 -1965.5 PRESSAVG: 1853700 772.211 -49.4903 9.54404 -49.4903 610.317 113.408 14.5401 108.877 -1251.78 GPRESSAVG: 1853700 758.437 -59.4611 13.9547 -49.7824 615.776 106.816 15.6096 120.498 -1251.47 ENERGY: 1853700 6379.5427 12372.6356 5088.3871 254.9168 -113152.4144 1166.5851 2.2034 0.0000 35241.3070 -52646.8369 308.7624 -87888.1438 -52463.2705 310.4103 -12907.5683 -439.0919 455972.8919 43.5812 40.9132 SMD 1853800 -24.1057 -2.84371 -12.6558 0 0 -35.0301 PRESSURE: 1853800 -11859.4 -195.439 160.858 -195.439 -11363.3 234.694 158.674 231.567 -13959.3 GPRESSURE: 1853800 768.772 -93.3244 45.046 0.522988 532.758 95.1403 166.485 -113.392 -1639.98 PRESSAVG: 1853800 671.814 -75.566 -38.8824 -75.566 610.909 27.5896 -36.2715 26.7369 -1361.48 GPRESSAVG: 1853800 665.585 -69.8491 -40.5969 -65.8988 610.751 30.5779 -29.2809 20.6376 -1361.12 ENERGY: 1853800 6324.7600 12307.4484 5032.9567 260.2746 -113274.1181 1210.8765 2.1753 0.0000 35489.7719 -52645.8547 310.9393 -88135.6266 -52467.9610 309.9799 -12394.0036 -112.8170 455348.5443 -26.2519 -28.2600 SMD 1853900 -23.9035 -2.88285 -12.6096 0 0 -38.3111 PRESSURE: 1853900 -11582.6 -152.582 144.546 -152.582 -11368.1 -41.242 145.563 -40.3094 -13485.6 GPRESSURE: 1853900 874.623 66.6729 -20.1994 176.717 673.936 -111.731 259.436 59.6257 -1073.84 PRESSAVG: 1853900 756.683 -98.1447 63.4903 -98.1447 580.949 93.153 62.7024 93.5379 -1317.84 GPRESSAVG: 1853900 768.341 -92.3463 56.0252 -105.112 574.187 90.6426 63.0347 86.1327 -1314.76 ENERGY: 1853900 6449.0771 12318.9972 5134.8713 244.8024 -113301.7301 1057.1184 2.7306 0.0000 35407.7461 -52686.3870 310.2206 -88094.1331 -52506.3093 310.2624 -12145.4510 158.2387 453253.3603 6.5984 9.2554 SMD 1854000 -24.1272 -2.69907 -12.2336 0 0 -64.5036 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1854000 -11235.5 -256.341 152.032 -256.341 -12392.3 -73.5944 159.974 -66.3677 -14146.4 GPRESSURE: 1854000 798.175 -100.26 157.372 -11.9506 -22.3887 16.4903 -23.8876 84.5164 -1748.77 PRESSAVG: 1854000 828.246 -17.1745 157.411 -17.1745 381.765 92.7741 164.868 93.5266 -1282.89 GPRESSAVG: 1854000 822.145 -21.1867 158.288 -19.0724 394.056 101.714 163.087 100.946 -1278.27 TIMING: 1854000 CPU: 43152.2, 0.0232003/step Wall: 43152.2, 0.0232003/step, 26.719 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1854000 6416.1621 12456.3531 5099.5311 259.2936 -112947.8616 814.0114 1.3446 0.0000 35251.4784 -52649.6873 308.8515 -87901.1657 -52476.3929 310.4433 -12591.3957 -324.3294 454336.8215 -24.2920 -20.6897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1854000 WRITING COORDINATES TO DCD FILE AT STEP 1854000 WRITING COORDINATES TO RESTART FILE AT STEP 1854000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1854000 FINISHED WRITING RESTART VELOCITIES SMD 1854100 -23.8083 -3.06065 -12.4334 0 0 -50.6914 PRESSURE: 1854100 -11006.3 66.8266 48.3354 66.8266 -11372.8 -66.4728 42.3554 -53.1595 -13460.7 GPRESSURE: 1854100 984.183 131.348 -7.12927 3.60931 1029.33 3.5647 -134.744 -6.7002 -863.573 PRESSAVG: 1854100 791.654 -1.71333 98.0045 -1.71333 460.904 114.503 96.5719 126.965 -1223.92 GPRESSAVG: 1854100 786.81 -0.197973 102.265 -0.054486 459.374 110.422 93.142 120.628 -1225.74 ENERGY: 1854100 6416.7442 12418.2341 5055.2748 252.9819 -113132.3653 1081.1921 2.5124 0.0000 35201.7178 -52703.7081 308.4156 -87905.4259 -52518.8981 310.6810 -11946.5884 383.3139 453423.1144 9.5455 6.8157 SMD 1854200 -23.34 -3.74546 -13.0581 0 0 -7.35582 PRESSURE: 1854200 -11726.8 -20.0751 25.4705 -20.0751 -12129.3 114.862 19.3448 125.188 -13302.6 GPRESSURE: 1854200 676.023 145.099 35.1999 10.1429 285.955 71.009 147.025 159.105 -769.731 PRESSAVG: 1854200 799.666 -45.1959 8.0202 -45.1959 399.305 14.2567 0.393051 24.1939 -1197.78 GPRESSAVG: 1854200 795.384 -48.6803 10.4977 -40.2616 398.195 18.6266 5.35698 24.579 -1203.24 ENERGY: 1854200 6378.6850 12368.2685 5079.2624 252.4431 -113174.6330 1046.8164 1.3848 0.0000 35303.3498 -52744.4231 309.3060 -88047.7729 -52558.2382 310.0479 -12386.2332 64.0825 455571.4572 0.3970 -3.2218 SMD 1854300 -23.5558 -4.03591 -12.9025 0 0 -18.2387 PRESSURE: 1854300 -11296.8 -16.2813 -47.0078 -16.2813 -11712.8 311.531 -51.6005 327.543 -13171.4 GPRESSURE: 1854300 642.751 -42.0986 -99.1336 -158.995 388.372 13.7378 -9.27801 108.568 -1165.64 PRESSAVG: 1854300 662.392 19.4501 93.9737 19.4501 404.485 106.673 89.8867 118.284 -1113.04 GPRESSAVG: 1854300 669.941 16.5382 85.7631 11.0479 400.734 98.0017 95.5202 114.788 -1112.97 ENERGY: 1854300 6391.5882 12353.0516 5062.2711 241.1994 -112991.5662 1102.9334 1.7338 0.0000 35130.1769 -52708.6118 307.7888 -87838.7887 -52527.2564 309.9031 -12060.3435 -44.8402 455501.6526 -15.3871 -14.0972 SMD 1854400 -23.6115 -3.5165 -12.371 0 0 -55.2378 PRESSURE: 1854400 -10862 -242.764 -174.13 -242.764 -11107.3 -396.668 -186.22 -376.849 -13221.8 GPRESSURE: 1854400 974.517 -167.452 2.53149 -160.144 891.878 -322.448 13.5048 -251.047 -922.56 PRESSAVG: 1854400 736.084 5.49987 -11.4351 5.49987 588.672 -18.8863 -18.9871 -2.49986 -1342.44 GPRESSAVG: 1854400 735.419 2.92589 -1.18506 11.4208 582.648 -12.9502 -21.3655 11.645 -1337.65 ENERGY: 1854400 6374.6942 12313.9549 5121.8823 246.2584 -113422.4506 1323.9340 3.8280 0.0000 35223.7483 -52814.1506 308.6086 -88037.8989 -52629.7705 309.6550 -11730.4084 314.6113 455182.5952 -5.8956 -6.5284 SMD 1854500 -23.6826 -3.11005 -12.777 0 0 -27.0988 PRESSURE: 1854500 -12656.9 238.375 -59.9311 238.375 -11785.7 311.578 -73.8751 331.68 -13826.4 GPRESSURE: 1854500 -198.363 242.227 -13.4184 165.817 264.131 267.957 -31.7437 42.5939 -1288.2 PRESSAVG: 1854500 585.467 -98.6242 49.6383 -98.6242 588.859 -17.9511 39.1704 1.48924 -1185.7 GPRESSAVG: 1854500 593.292 -93.6015 48.3031 -98.9114 590.853 -21.1257 34.6029 -8.52063 -1179.43 ENERGY: 1854500 6349.2605 12367.1298 5086.8036 238.1304 -113401.1720 1133.1474 5.0697 0.0000 35451.2328 -52770.3978 310.6017 -88221.6305 -52583.8284 310.1853 -12756.3038 -407.4783 455065.7432 -3.7909 1.5723 SMD 1854600 -23.5118 -3.83848 -13.2091 0 -0 2.85844 PRESSURE: 1854600 -11600.9 -47.9721 398.761 -47.9721 -11737.3 209.642 390.536 228.047 -13329.6 GPRESSURE: 1854600 587.121 126.189 291.074 113.384 185.8 111.113 249.674 50.4748 -1176.36 PRESSAVG: 1854600 697.44 69.1951 52.2039 69.1951 517.257 24.875 39.4196 45.0968 -1147.76 GPRESSAVG: 1854600 693.793 70.9056 51.5975 59.7189 514.311 20.5541 35.4634 51.5729 -1154.15 ENERGY: 1854600 6314.1769 12300.5006 5122.6197 241.4240 -113168.5885 1098.1810 2.9701 0.0000 35329.4593 -52759.2568 309.5347 -88088.7161 -52574.9575 310.2513 -12222.6075 -134.4789 456573.4517 22.3126 17.9850 SMD 1854700 -23.6334 -3.9635 -13.0391 0 0 -9.02236 PRESSURE: 1854700 -11488.7 246.253 31.968 246.253 -11222.3 456.731 18.6839 465.043 -12797.2 GPRESSURE: 1854700 729.835 135.201 -99.4223 54.0717 667.345 294.622 -115.834 227.884 -753.506 PRESSAVG: 1854700 682.989 -20.1928 63.1178 -20.1928 521.206 201.499 54.6726 213.404 -1136.04 GPRESSAVG: 1854700 688.486 -18.5908 55.2373 -26.6573 526.943 210.923 64.1717 208.593 -1140.77 ENERGY: 1854700 6391.5500 12388.2217 5075.7318 232.3576 -113309.4817 1211.1630 2.6919 0.0000 35181.4727 -52826.2929 308.2382 -88007.7656 -52639.9570 309.9379 -11836.0921 214.5582 455906.6744 22.7170 24.8848 SMD 1854800 -23.9803 -3.57373 -12.9186 0 0 -17.4657 PRESSURE: 1854800 -12090.5 228.696 266.025 228.696 -11305.7 413.427 253.141 424.912 -13824.2 GPRESSURE: 1854800 445.69 60.4318 391.038 119.191 810.353 194.199 159.665 273.951 -1534.88 PRESSAVG: 1854800 702.867 -150.534 108.413 -150.534 477.261 95.2711 96.0693 104.296 -1230.77 GPRESSAVG: 1854800 697.506 -146.885 105.72 -143.745 485.462 88.0377 95.6393 101.584 -1232.47 ENERGY: 1854800 6353.8987 12261.7683 5136.7309 245.1487 -113482.3384 1189.9310 2.4984 0.0000 35527.1295 -52765.2328 311.2666 -88292.3623 -52585.2210 310.4315 -12406.7724 -92.9461 455362.5848 -16.8813 -16.5017 SMD 1854900 -23.7528 -3.05988 -12.5051 0 0 -46.265 PRESSURE: 1854900 -11771.5 -159.567 -42.7735 -159.567 -11358.1 558.724 -59.0402 566.673 -13856.5 GPRESSURE: 1854900 786.815 -114.671 -200.791 80.507 671.181 268.287 -93.4661 194.434 -1424.04 PRESSAVG: 1854900 625.226 -23.3515 173.262 -23.3515 564.963 147.723 154.323 157.531 -1092.52 GPRESSAVG: 1854900 622.406 -27.0504 183.384 -27.0529 553.113 155.948 161.911 166.4 -1081.59 ENERGY: 1854900 6384.4451 12352.9522 5135.3982 258.1463 -113320.6003 982.6106 1.9996 0.0000 35384.8190 -52820.2294 310.0198 -88205.0484 -52631.9538 310.0771 -12328.6773 11.3197 455744.8914 32.5566 31.3110 SMD 1855000 -23.1517 -3.27696 -12.3725 0 0 -55.5478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1855000 -12156.2 36.0723 19.7554 36.0723 -11830.2 257.927 2.66258 256.758 -13264.7 GPRESSURE: 1855000 511.385 39.9636 -142.725 -22.0564 289.091 131.068 -67.9203 131.777 -1221.76 PRESSAVG: 1855000 502.047 -79.7551 51.3149 -79.7551 541.615 134.187 34.9016 134.408 -1003.42 GPRESSAVG: 1855000 506.479 -85.58 51.8396 -69.4684 546.47 125.005 19.7578 122.732 -1011.48 TIMING: 1855000 CPU: 43175.3, 0.0231417/step Wall: 43175.3, 0.0231417/step, 26.6451 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1855000 6322.5665 12232.0701 5104.7792 252.2002 -113320.3697 1097.5860 1.2371 0.0000 35451.1615 -52858.7692 310.6010 -88309.9307 -52671.9883 309.8212 -12417.0402 -140.4289 454381.3637 13.4139 13.8236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1855000 WRITING COORDINATES TO DCD FILE AT STEP 1855000 WRITING COORDINATES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART VELOCITIES SMD 1855100 -23.3268 -3.50227 -12.2984 0 0 -60.7697 PRESSURE: 1855100 -11531 -423.16 351.194 -423.16 -12082.4 -255.931 337.692 -254.979 -12548.2 GPRESSURE: 1855100 570.558 -252.305 363.426 -19.4299 176.285 -243.194 231.963 -295.304 -796.902 PRESSAVG: 1855100 728.137 -100.061 90.4688 -100.061 369.591 34.5519 73.8205 35.8646 -1081.9 GPRESSAVG: 1855100 720.768 -99.8319 83.5671 -93.9329 371.093 40.5146 70.973 39.1254 -1081.87 ENERGY: 1855100 6389.8548 12246.9062 5063.6057 255.3850 -113336.9734 1260.3464 0.9085 0.0000 35269.6356 -52850.3313 309.0106 -88119.9669 -52668.3270 309.8830 -12053.8458 -16.6865 455506.2688 5.2767 3.3298 SMD 1855200 -23.4406 -3.37176 -12.5048 0 0 -46.4922 PRESSURE: 1855200 -11352.9 -302.639 329.799 -302.639 -10973.3 -328.33 317.077 -327.555 -13110.7 GPRESSURE: 1855200 990.26 -89.3893 261.376 3.2002 918.358 -211.578 319.665 -214.962 -932.607 PRESSAVG: 1855200 810.2 -86.0719 81.2333 -86.0719 284.78 -55.224 71.1378 -53.2455 -1141.53 GPRESSAVG: 1855200 817.648 -81.0226 84.8169 -86.882 290.821 -51.9739 86.8138 -52.3855 -1137.09 ENERGY: 1855200 6424.3491 12348.0815 5033.3904 260.6187 -113419.9599 1517.6750 1.2571 0.0000 34967.4122 -52867.1758 306.3627 -87834.5880 -52688.8597 309.2441 -11812.2797 325.3371 456242.9478 -15.5176 -9.5411 SMD 1855300 -23.2702 -3.41618 -12.4059 0 0 -53.4342 PRESSURE: 1855300 -11589.9 -372.196 295.504 -372.196 -12396.3 -117.658 289.651 -124.705 -13287.2 GPRESSURE: 1855300 833.809 -224.372 95.6817 -81.7828 -141.516 19.7361 219.605 -7.31298 -969.375 PRESSAVG: 1855300 685.817 -137.362 168.634 -137.362 381.256 8.41771 160.328 7.43259 -1117.65 GPRESSAVG: 1855300 685.579 -136.193 171.763 -136.591 380.2 6.83018 138.728 7.04342 -1111.71 ENERGY: 1855300 6402.0942 12226.2588 5119.4196 243.0220 -113235.1848 1138.4819 1.7028 0.0000 35155.9565 -52948.2490 308.0146 -88104.2055 -52765.0151 308.7790 -12424.4808 -92.3605 455717.4647 -16.8582 -15.3104 SMD 1855400 -23.1327 -3.18997 -12.5004 0 0 -46.938 PRESSURE: 1855400 -11797.6 -21.4077 504.319 -21.4077 -12376.7 213.721 493.33 214.009 -12877 GPRESSURE: 1855400 689.871 -29.9682 177.029 114.681 179.973 114.515 146.416 165.638 -728.834 PRESSAVG: 1855400 893.584 -99.4113 189.364 -99.4113 318.062 117.449 180.49 113.924 -1130.83 GPRESSAVG: 1855400 888.491 -98.3488 181.146 -103.913 311.131 111.511 191.797 113.217 -1134.72 ENERGY: 1855400 6333.7534 12332.8005 5070.3031 266.1754 -113443.7499 1330.5255 1.4163 0.0000 35115.3419 -52993.4338 307.6588 -88108.7757 -52810.9015 309.4672 -12350.4278 47.0033 455108.8350 26.9380 21.6334 SMD 1855500 -23.1881 -3.55689 -12.4914 0 0 -47.6365 PRESSURE: 1855500 -12053.1 -46.6018 59.5259 -46.6018 -12803.4 29.6648 54.4642 24.1556 -13316.8 GPRESSURE: 1855500 463.188 -232.206 110.85 -79.6741 -56.1849 164.643 6.56066 113.192 -1054.99 PRESSAVG: 1855500 797.715 -53.4034 93.4155 -53.4034 248.659 53.2113 83.7158 50.5549 -999.715 GPRESSAVG: 1855500 793.601 -68.3632 95.8761 -52.0482 255.952 55.7946 93.1583 54.9521 -1010.04 ENERGY: 1855500 6377.8225 12185.4488 5060.1314 234.1589 -113262.4522 1179.3253 0.6507 0.0000 35218.1075 -53006.8070 308.5592 -88224.9145 -52821.2832 308.5907 -12724.4362 -215.9969 455888.6242 15.5532 13.1711 SMD 1855600 -23.2144 -3.47279 -12.9355 0 0 -16.8514 PRESSURE: 1855600 -11617 -402.488 256.156 -402.488 -12415.6 95.5109 245.539 96.1887 -12769.2 GPRESSURE: 1855600 765.628 -259.19 208.633 -247.911 74.7018 8.94909 278.17 97.4969 -710.312 PRESSAVG: 1855600 797.483 4.76514 131.118 4.76514 265.824 82.218 122.814 83.1458 -1063.32 GPRESSAVG: 1855600 803.276 9.96489 141.648 -5.70785 256.692 75.4062 109.11 83.8057 -1058.19 ENERGY: 1855600 6534.7002 12214.2515 4969.2113 245.4129 -113388.5810 1206.8632 1.3251 0.0000 35254.6337 -52962.1832 308.8792 -88216.8169 -52780.0917 309.3796 -12267.2911 43.3392 454180.9959 -0.0055 0.5917 SMD 1855700 -23.4438 -3.00269 -12.6735 0 0 -35.119 PRESSURE: 1855700 -11175.3 -82.2636 338.118 -82.2636 -11937.8 -93.2763 327.77 -102.885 -13182.4 GPRESSURE: 1855700 936.334 60.7776 293.559 -43.4214 192.959 -157.169 288.062 -131.728 -1140.37 PRESSAVG: 1855700 719.085 -93.5557 142.719 -93.5557 318.17 -129.777 134.46 -135.512 -1007.06 GPRESSAVG: 1855700 711.042 -88.0404 131.386 -88.4897 308.19 -124.25 146.834 -136.719 -1009.24 ENERGY: 1855700 6416.8253 12195.8841 5029.0655 243.3744 -113287.3773 1117.9610 2.2253 0.0000 35293.7388 -52988.3030 309.2218 -88282.0419 -52810.5591 309.7285 -12098.4620 -3.6909 455115.7635 10.0641 3.3301 SMD 1855800 -23.7491 -3.12632 -12.6637 0 0 -35.8711 PRESSURE: 1855800 -11980.2 -119.848 171.773 -119.848 -11907.3 -307.671 166.517 -322.087 -13774.8 GPRESSURE: 1855800 260.84 -77.6609 214.031 11.769 -85.0509 -206.223 211.704 7.44806 -1734.23 PRESSAVG: 1855800 640.525 -17.8645 133.463 -17.8645 324.808 -61.531 126.468 -73.7724 -1043.25 GPRESSAVG: 1855800 647.12 -25.4 142.266 -15.448 339.195 -65.7225 119.16 -66.3617 -1037.41 ENERGY: 1855800 6332.2314 12309.3565 5050.1341 253.7641 -113362.9228 1085.3223 1.7852 0.0000 35399.8664 -52930.4628 310.1516 -88330.3292 -52743.9196 309.8625 -12554.0985 -519.4797 455409.3042 -25.9723 -17.0324 SMD 1855900 -23.7902 -3.03675 -13.0967 0 0 -5.85941 PRESSURE: 1855900 -11819.6 -59.8026 255.071 -59.8026 -11293.2 112.484 251.75 107.734 -13132.5 GPRESSURE: 1855900 367.418 -102.26 68.4774 35.8575 669.388 269.116 191.091 252.115 -1091.62 PRESSAVG: 1855900 667.546 -64.7499 57.1888 -64.7499 546.926 84.42 53.098 75.9474 -1197.59 GPRESSAVG: 1855900 676.685 -57.3361 52.7974 -78.6014 540.822 90.8437 49.5908 63.0348 -1198.54 ENERGY: 1855900 6372.3270 12382.4972 5045.5758 248.5835 -113363.6198 1201.8184 0.7500 0.0000 35186.6492 -52925.4189 308.2835 -88112.0681 -52737.9841 309.7938 -12081.7627 -18.2716 454629.7603 5.6283 6.3206 SMD 1856000 -23.9849 -3.22707 -13.0067 0 0 -12.1762 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1856000 -11798.3 -9.042 -232.547 -9.042 -11981 -283.608 -246.425 -284.903 -13267.2 GPRESSURE: 1856000 804.46 -25.4375 -394.968 -8.23535 260.326 -166.673 -208.676 -173.746 -931.813 PRESSAVG: 1856000 659.594 -13.6023 29.3306 -13.6023 435.371 -33.8698 19.3255 -37.2871 -1044.37 GPRESSAVG: 1856000 652.832 -13.5277 27.5203 -9.0358 436.65 -34.2038 21.5205 -36.5219 -1048.09 TIMING: 1856000 CPU: 43198.9, 0.0235919/step Wall: 43198.9, 0.0235919/step, 27.1569 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1856000 6308.6809 12278.6531 5026.9520 256.2820 -113318.6911 1117.3974 0.7260 0.0000 35331.3613 -52998.6385 309.5514 -88329.9998 -52815.6236 309.4247 -12348.8560 44.3242 454877.5776 16.8640 13.7958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1856000 WRITING COORDINATES TO DCD FILE AT STEP 1856000 WRITING COORDINATES TO RESTART FILE AT STEP 1856000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1856000 FINISHED WRITING RESTART VELOCITIES SMD 1856100 -23.9593 -3.61457 -12.5434 0 0 -44.4388 PRESSURE: 1856100 -11614.2 392.533 -11.0395 392.533 -12262.4 -179.461 -30.4706 -176.238 -13104.7 GPRESSURE: 1856100 802.686 282.896 63.9008 134.107 165.019 20.0555 -56.6147 -102.597 -925.811 PRESSAVG: 1856100 651.144 -0.641003 12.719 -0.641003 338.11 -97.9817 -2.75665 -96.9262 -1021.03 GPRESSAVG: 1856100 651.412 -1.4022 11.8986 15.1116 335.986 -98.9024 1.59036 -93.488 -1017.49 ENERGY: 1856100 6365.3171 12307.1293 4987.3959 249.9633 -113417.1079 1177.4161 2.2118 0.0000 35321.9047 -53005.7697 309.4686 -88327.6744 -52815.7050 309.3930 -12327.1095 13.9647 453644.3658 -10.5909 -10.0306 SMD 1856200 -23.8607 -3.77859 -12.3779 0 0 -56.0043 PRESSURE: 1856200 -11117.9 127.926 118.263 127.926 -11714.4 -111.201 91.1399 -105.119 -12783.2 GPRESSURE: 1856200 932.539 38.0277 13.8207 -36.2431 466.881 -159.668 -5.45009 -77.4863 -463.322 PRESSAVG: 1856200 675.705 -11.8759 67.3489 -11.8759 382.351 -50.502 44.2493 -44.0019 -973.689 GPRESSAVG: 1856200 672.272 -9.15205 63.8836 -17.925 385.019 -50.7658 41.2565 -44.5471 -984.588 ENERGY: 1856200 6336.1149 12245.1836 5042.6849 248.9126 -113434.2692 1118.6662 1.6896 0.0000 35390.0704 -53050.9470 310.0658 -88441.0174 -52870.0193 309.5641 -11871.8133 312.0327 453571.3400 28.1223 24.2344 LDB: ============= START OF LOAD BALANCING ============== 43247.9 LDB: ============== END OF LOAD BALANCING =============== 43247.9 SMD 1856300 -23.463 -3.33435 -12.8065 0 0 -26.3011 PRESSURE: 1856300 -11373.2 231.392 -95.5759 231.392 -11557.1 98.6234 -126.755 99.5673 -12397.8 GPRESSURE: 1856300 591.155 339.793 -35.653 145.197 565.657 -152.15 -58.3046 70.926 -343.622 PRESSAVG: 1856300 728.524 -41.8432 -72.5347 -41.8432 344.94 -7.09315 -100.897 -2.30829 -1046.57 GPRESSAVG: 1856300 727.589 -36.8634 -64.6739 -45.8454 349.933 -15.111 -95.111 -3.33893 -1044.03 ENERGY: 1856300 6393.5146 12328.2453 5044.4216 253.5743 -113571.0487 1263.3946 1.9699 0.0000 35294.5310 -52991.3974 309.2287 -88285.9284 -52805.7096 309.9948 -11776.0492 271.0633 453879.7478 8.9648 11.1644 LDB: ============= START OF LOAD BALANCING ============== 43250.3 LDB: TIME 43250.3 LOAD: AVG 1.54783 MAX 1.58377 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26342 LDB: TIME 43250.3 LOAD: AVG 1.54783 MAX 1.58377 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26342 LDB: ============== END OF LOAD BALANCING =============== 43250.3 SMD 1856400 -23.3937 -3.1066 -13.0791 0 0 -7.42762 PRESSURE: 1856400 -11606.3 -35.1668 20.2281 -35.1668 -11579.9 -104.728 -3.84913 -112.191 -12875.9 GPRESSURE: 1856400 501.072 265.666 25.9968 22.9948 540.993 -42.2677 56.5354 -38.0649 -1055.38 PRESSAVG: 1856400 626.268 88.2844 1.24459 88.2844 249.723 -19.0282 -30.0894 -22.9556 -984.849 GPRESSAVG: 1856400 640.909 69.9862 -1.85573 92.701 242.979 -14.1345 -29.8535 -25.7398 -978.648 ENERGY: 1856400 6335.8382 12313.4833 5061.0837 244.5905 -113161.9677 914.7658 1.7213 0.0000 35384.1189 -52906.3660 310.0136 -88290.4849 -52716.2132 310.6109 -12020.6898 -4.4375 454642.1097 -36.2858 -31.5867 SMD 1856500 -24.2676 -3.797 -12.6611 0 0 -36.5396 PRESSURE: 1856500 -12038.1 -208.085 -64.3937 -208.085 -12424.2 15.5636 -83.3504 5.9832 -14482.1 GPRESSURE: 1856500 293.91 78.2364 -128.569 -56.2364 -10.116 -15.514 -84.4264 26.0904 -1864.54 PRESSAVG: 1856500 656.504 -40.466 102.936 -40.466 495.697 -22.8498 83.3192 -31.0386 -1142.98 GPRESSAVG: 1856500 652.845 -22.8597 97.6897 -32.681 503.094 -21.0648 75.9301 -28.9146 -1147.86 ENERGY: 1856500 6486.4144 12269.3369 4978.9056 237.7149 -113373.4367 1120.3350 1.6873 0.0000 35432.2510 -52846.7916 310.4353 -88279.0426 -52657.5251 310.7848 -12981.4496 -526.9168 455227.8074 3.0730 2.6938 SMD 1856600 -24.571 -4.20374 -12.7358 0 0 -31.4194 PRESSURE: 1856600 -11822.7 -244.604 -518.238 -244.604 -11840.3 267.395 -532.065 249.03 -13659.8 GPRESSURE: 1856600 721.62 -241.98 -383.24 -112.138 569.73 77.3902 -315.031 204.449 -999.235 PRESSAVG: 1856600 750.331 -167.416 -19.6318 -167.416 436.721 -13.657 -37.5209 -30.0432 -1176 GPRESSAVG: 1856600 737.817 -174.462 -8.96401 -186.064 437.743 -11.9842 -30.6886 -28.7842 -1165.66 ENERGY: 1856600 6482.4614 12461.5332 4997.8326 265.2864 -113399.7528 1181.0049 1.9776 0.0000 35169.9731 -52839.6836 308.1374 -88009.6567 -52653.6421 309.8933 -12440.9392 97.3715 455677.2780 3.6854 3.3013 SMD 1856700 -23.9953 -3.67023 -13.055 0 0 -9.31348 PRESSURE: 1856700 -11561.5 -152.904 230.03 -152.904 -12228.2 -159.738 216.294 -170.067 -13731.5 GPRESSURE: 1856700 844.122 50.6796 -62.6329 106.985 484.982 -119.367 214.579 -204.049 -1178.58 PRESSAVG: 1856700 672.668 -30.6306 120.055 -30.6306 455.618 22.2509 105.688 8.68091 -1107.69 GPRESSAVG: 1856700 679.768 -35.2165 120.596 -13.8732 451.228 19.6332 100.194 16.1856 -1111.21 ENERGY: 1856700 6428.7217 12232.5757 5047.9307 246.6904 -113656.5185 1314.7531 0.8910 0.0000 35566.6876 -52818.2683 311.6132 -88384.9559 -52630.6878 310.1953 -12507.0533 50.1739 455182.9669 6.8645 6.5968 SMD 1856800 -23.4714 -3.0837 -13.2477 0 -0 4.01108 PRESSURE: 1856800 -11577.7 -14.8931 307.183 -14.8931 -12100.5 67.1442 291.733 66.3247 -13411.2 GPRESSURE: 1856800 622.391 -81.0498 154.458 24.9152 75.2663 -47.9075 35.3006 -91.8866 -1087.9 PRESSAVG: 1856800 764.144 -53.5444 109.263 -53.5444 415.722 -36.208 96.7514 -41.5422 -1170.97 GPRESSAVG: 1856800 743.225 -48.8137 109.205 -61.7468 411.35 -25.325 103.561 -40.5575 -1170.39 ENERGY: 1856800 6424.4198 12379.6984 5021.4051 263.5512 -113093.5269 1170.0432 0.7638 0.0000 35127.2961 -52706.3493 307.7635 -87833.6454 -52521.3552 310.2154 -12363.1574 -130.0812 456533.0413 2.9665 -5.2726 SMD 1856900 -23.3481 -3.11454 -13.3452 0 -0 10.7154 PRESSURE: 1856900 -11530.8 -200.63 470.036 -200.63 -11430.2 -43.5858 452.371 -44.9203 -13365.2 GPRESSURE: 1856900 413.395 -337.613 153.967 -307.567 310 10.2716 249.948 -94.1339 -1184.53 PRESSAVG: 1856900 699.86 -89.7709 136.548 -89.7709 484.571 113.455 118.024 111.69 -1159.8 GPRESSAVG: 1856900 706.063 -86.6408 129.673 -91.2388 487.603 105.874 116.149 105.08 -1173.15 ENERGY: 1856900 6441.0958 12258.6132 4964.9149 236.6592 -113311.4469 1347.6090 1.2868 0.0000 35334.7015 -52726.5666 309.5807 -88061.2681 -52545.4861 309.8571 -12108.7402 -153.7108 456160.4707 8.2107 6.8401 SMD 1857000 -23.6438 -3.12846 -13.0201 0 0 -11.9457 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1857000 -11386 -104.327 312.884 -104.327 -11589.9 -180.726 290.078 -178.793 -13082 GPRESSURE: 1857000 424.851 -175.111 233.866 -100.374 315.271 -56.7028 74.72 -96.9129 -1339.63 PRESSAVG: 1857000 697.122 -88.2639 41.3626 -88.2639 449.868 84.4249 21.4066 83.2794 -1223.49 GPRESSAVG: 1857000 704.354 -91.0725 46.1801 -91.6724 449.021 91.0629 25.7566 84.9999 -1216.4 TIMING: 1857000 CPU: 43222, 0.0231214/step Wall: 43222, 0.0231214/step, 26.6089 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1857000 6440.1052 12360.3907 5010.8956 250.5239 -112998.4071 1139.1960 2.0088 0.0000 35005.0825 -52790.2044 306.6928 -87795.2869 -52603.8770 309.6422 -12019.3177 -199.8361 457649.1464 -25.4991 -21.0089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1857000 WRITING COORDINATES TO DCD FILE AT STEP 1857000 WRITING COORDINATES TO RESTART FILE AT STEP 1857000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1857000 FINISHED WRITING RESTART VELOCITIES SMD 1857100 -24.0289 -3.1633 -12.7886 0 0 -28.0947 PRESSURE: 1857100 -11216.6 -231.239 201.277 -231.239 -11781.9 -87.6003 190.859 -91.3098 -12545.7 GPRESSURE: 1857100 1048.47 -139.971 126.778 -260.508 397.736 -199.816 155.119 -3.29753 -765.149 PRESSAVG: 1857100 761.3 -78.2926 47.295 -78.2926 397.925 2.3916 29.0541 -0.294547 -1105.39 GPRESSAVG: 1857100 768.415 -83.4646 50.664 -68.2042 398.244 -5.4146 26.5072 -4.45191 -1109.39 ENERGY: 1857100 6388.4357 12148.0526 5007.5312 227.5279 -113261.0925 1271.7288 1.1383 0.0000 35416.4568 -52800.2212 310.2970 -88216.6780 -52612.8780 309.5234 -11848.0940 227.0180 457038.6959 17.9439 19.0889 SMD 1857200 -24.2404 -2.75441 -13.0793 0 0 -7.96755 PRESSURE: 1857200 -11768.9 37.6055 321.828 37.6055 -11648.3 122.023 308.58 111.615 -13164.7 GPRESSURE: 1857200 440.094 142.858 230.367 143.585 247.499 135.55 195.272 32.3474 -1274.24 PRESSAVG: 1857200 741.633 -143.062 168.235 -143.062 355.647 0.366435 157.427 -6.38869 -1225.86 GPRESSAVG: 1857200 735.341 -132.495 164.784 -148.219 361.387 -4.29526 153.72 -6.00807 -1219.94 ENERGY: 1857200 6431.3633 12326.5773 5032.9256 244.8908 -113337.7201 1337.0764 1.5117 0.0000 35131.2470 -52832.1280 307.7981 -87963.3750 -52657.6105 309.8117 -12193.9560 -195.5479 457442.3694 -42.8608 -41.0721 SMD 1857300 -24.2923 -2.63501 -13.1713 0 0 -1.64321 PRESSURE: 1857300 -12350.3 -234.897 145.105 -234.897 -11753.1 88.6611 139.474 79.5664 -13630.3 GPRESSURE: 1857300 334.988 -221.536 192.703 -125.177 392.626 35.0105 109.912 94.9264 -1439.07 PRESSAVG: 1857300 681.181 -121.631 125.6 -121.631 425.28 57.5355 115.399 48.4901 -1091.99 GPRESSAVG: 1857300 682.67 -132.386 132.325 -118.04 419.825 62.3591 117.766 39.6846 -1090.6 ENERGY: 1857300 6524.1000 12247.4554 5047.9985 264.2661 -113484.2259 1228.0507 1.6186 0.0000 35329.7264 -52841.0102 309.5371 -88170.7365 -52655.0689 309.4499 -12577.9097 -237.1508 457827.4440 4.8244 3.9644 SMD 1857400 -24.054 -2.53884 -13.2611 0 -0 4.52545 PRESSURE: 1857400 -11764.9 -214.271 106.625 -214.271 -11999.8 155.599 95.2296 153.91 -13558.3 GPRESSURE: 1857400 685.604 8.65518 -27.7505 -229.067 371.081 155.632 270.613 195.389 -1294.7 PRESSAVG: 1857400 760.953 -46.6512 41.7938 -46.6512 389.735 142.302 33.8001 135.945 -1114.71 GPRESSAVG: 1857400 752.703 -41.0181 40.1897 -45.0405 391.416 146.68 32.1895 147.051 -1111.45 ENERGY: 1857400 6374.8890 12402.4521 5067.2324 242.9135 -113237.4410 1142.9426 1.5067 0.0000 35173.3327 -52832.1721 308.1669 -88005.5048 -52643.6228 309.5050 -12440.9973 -79.3374 458223.7956 11.9925 10.8886 SMD 1857500 -23.3884 -2.82293 -12.8379 0 0 -24.9529 PRESSURE: 1857500 -11320.4 -51.1533 -23.3122 -51.1533 -11829.9 190.434 -40.9912 186.979 -12886.3 GPRESSURE: 1857500 992.25 79.9618 86.6503 30.0818 164.782 198.482 143.834 330.813 -968.465 PRESSAVG: 1857500 815.704 -79.6987 109.516 -79.6987 335.509 240.558 93.9831 240.018 -1182.08 GPRESSAVG: 1857500 814.345 -81.4658 108.465 -85.5265 332.299 234.319 90.783 231.546 -1189 ENERGY: 1857500 6397.0230 12406.6675 5014.5858 253.9434 -113127.3108 1044.4689 1.3766 0.0000 35233.9893 -52775.2563 308.6983 -88009.2456 -52591.4339 309.4991 -12012.1856 62.8559 457801.4073 -10.2890 -14.1171 SMD 1857600 -23.4087 -3.62556 -12.6424 0 0 -38.6015 PRESSURE: 1857600 -11356 -595.859 117.308 -595.859 -11269.7 -195.402 102.644 -198.501 -13548 GPRESSURE: 1857600 579.832 -583.382 17.1283 -276.82 406.693 14.5618 -76.6806 -117.942 -1320.32 PRESSAVG: 1857600 738.988 -104.123 115.054 -104.123 339.069 126.808 97.4395 126.615 -1102.07 GPRESSAVG: 1857600 735.12 -105.407 117.698 -97.521 338.776 123.439 88.5815 131.806 -1096.1 ENERGY: 1857600 6459.2011 12275.0965 5061.2487 250.9768 -113038.7198 1008.6554 1.8308 0.0000 35233.1341 -52748.5763 308.6908 -87981.7105 -52560.8509 309.4409 -12057.8998 -111.2651 457799.6188 -8.0047 -7.4011 SMD 1857700 -22.9958 -3.88041 -12.4816 0 0 -49.8457 PRESSURE: 1857700 -11042.4 -139.407 430.706 -139.407 -11643.4 31.2477 415.607 17.094 -13733 GPRESSURE: 1857700 677.844 -24.1175 176.032 -174.349 138.236 -216.953 210.575 54.3229 -1594.11 PRESSAVG: 1857700 820.208 -59.6209 36.553 -59.6209 406.993 -24.1692 21.2775 -33.264 -1237.3 GPRESSAVG: 1857700 825.236 -62.6418 23.3863 -57.9082 406.64 -18.588 31.1892 -32.9053 -1242.7 ENERGY: 1857700 6451.9139 12359.1465 5054.2656 244.2743 -113207.0661 1115.1771 4.3474 0.0000 35325.3735 -52652.5678 309.4990 -87977.9413 -52467.4221 309.7584 -12139.5857 -259.3427 457877.1402 -3.3655 -3.6077 SMD 1857800 -23.0005 -4.24742 -12.6554 0 0 -37.8356 PRESSURE: 1857800 -10576.5 10.209 61.1779 10.209 -11750.4 99.9428 47.567 84.9146 -13485.3 GPRESSURE: 1857800 985.423 -3.07277 49.1165 -89.8749 57.0689 44.0561 99.8562 -9.65983 -1105.75 PRESSAVG: 1857800 867.238 -62.934 133.416 -62.934 279.065 -40.4209 116.169 -56.2607 -1156.74 GPRESSAVG: 1857800 873.425 -52.0178 139.505 -63.6204 284.445 -46.0546 118.426 -54.3947 -1148.54 ENERGY: 1857800 6368.1139 12387.8484 5083.0998 270.6557 -113088.7265 1097.5140 3.6348 0.0000 35249.0818 -52628.7781 308.8305 -87877.8599 -52441.9543 309.6473 -11937.4328 -21.0848 457136.1646 -3.4785 3.1087 SMD 1857900 -22.9671 -3.80831 -12.3508 0 0 -59.0702 PRESSURE: 1857900 -11232.9 156.161 88.6596 156.161 -11394.8 109.414 76.8249 94.6099 -13734.2 GPRESSURE: 1857900 1028.8 119.587 104.549 89.2864 708.958 -73.8274 6.64963 -16.8241 -1140.59 PRESSAVG: 1857900 854.952 26.3351 120.917 26.3351 408.327 28.9534 108.048 11.7382 -1257.33 GPRESSAVG: 1857900 856.895 21.862 126.449 25.1649 409.7 39.8732 100.587 4.97598 -1252.05 ENERGY: 1857900 6411.4895 12267.3174 5031.0303 241.9479 -113184.9934 1309.5172 2.8165 0.0000 35182.3720 -52738.5025 308.2461 -87920.8746 -52557.4422 308.9885 -12120.6345 199.0567 456826.2266 1.9816 4.8487 SMD 1858000 -23.1102 -3.74699 -11.9245 0 0 -88.756 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1858000 -11699.7 19.532 356.06 19.532 -11704.6 -353.781 343.84 -361.111 -13779.8 GPRESSURE: 1858000 948.124 11.2845 304.146 -2.62173 419.917 -239.792 109.671 -283.113 -1195.93 PRESSAVG: 1858000 740.122 38.5415 56.1803 38.5415 444.554 40.3702 45.4012 27.8504 -1184.11 GPRESSAVG: 1858000 742.478 38.0404 53.0873 26.6118 449.458 30.0921 41.5013 29.0955 -1191.45 TIMING: 1858000 CPU: 43245.2, 0.0231632/step Wall: 43245.2, 0.0231632/step, 26.6505 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1858000 6410.4347 12302.8546 5057.6015 257.8096 -113177.6888 1271.1254 1.9041 0.0000 35161.3755 -52714.5833 308.0621 -87875.9588 -52527.0359 309.6765 -12394.6960 57.3696 457979.7653 0.1880 0.1617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1858000 WRITING COORDINATES TO DCD FILE AT STEP 1858000 WRITING COORDINATES TO RESTART FILE AT STEP 1858000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1858000 FINISHED WRITING RESTART VELOCITIES SMD 1858100 -23.6799 -3.57149 -12.2996 0 0 -62.7672 PRESSURE: 1858100 -11810.4 -153.192 437.024 -153.192 -11840.1 -76.9246 411.582 -84.4769 -13372.3 GPRESSURE: 1858100 902.571 -270.526 257.781 -30.6492 456.166 -5.957 315.169 14.5545 -857.583 PRESSAVG: 1858100 787.337 -68.2062 67.8119 -68.2062 551.492 83.1289 48.8596 74.4651 -1286.76 GPRESSAVG: 1858100 781.389 -65.4335 71.1493 -55.0421 543.996 83.467 54.1528 78.8599 -1288.46 ENERGY: 1858100 6332.1279 12352.1549 5113.8875 251.2742 -113717.0418 1373.3322 2.7250 0.0000 35537.1939 -52754.3462 311.3548 -88291.5401 -52560.5549 309.9559 -12340.9349 167.0511 457070.7500 17.3579 12.3086 SMD 1858200 -24.2236 -3.38008 -11.9798 0 0 -85.0532 PRESSURE: 1858200 -11410.3 -183.615 -63.608 -183.615 -12133.8 160.663 -82.125 161.912 -13358.7 GPRESSURE: 1858200 738.238 -221.889 -118.366 7.69224 2.70529 131.07 33.0243 89.3716 -1419.43 PRESSAVG: 1858200 698.131 -84.4032 43.5356 -84.4032 437.999 32.1546 20.746 28.9154 -1132.62 GPRESSAVG: 1858200 693.747 -85.0779 35.4265 -90.4425 430.616 31.6832 29.7808 22.3496 -1134.99 ENERGY: 1858200 6335.5272 12332.5377 5086.6252 252.6336 -113257.0675 1178.8852 1.5119 0.0000 35422.0439 -52647.3028 310.3459 -88069.3467 -52465.3305 311.0608 -12300.9123 -226.1632 457904.3656 1.1707 -3.5417 SMD 1858300 -24.1896 -3.38644 -12.1956 0 0 -70.1304 PRESSURE: 1858300 -11311.4 161.295 -437.2 161.295 -11465 -4.08377 -445.095 9.2513 -13208.6 GPRESSURE: 1858300 689.762 111.551 -187.214 68.5889 531.322 129.881 -260.741 154.639 -1135.35 PRESSAVG: 1858300 741.626 -9.93296 -32.9517 -9.93296 404.475 51.6289 -44.4304 59.0353 -1149.19 GPRESSAVG: 1858300 742.974 -17.7304 -30.7501 -17.4158 412.283 57.0569 -38.2515 67.549 -1156.26 ENERGY: 1858300 6336.4882 12288.4470 5082.2120 250.5720 -113399.5554 1353.1931 1.1889 0.0000 35378.8653 -52708.5891 309.9676 -88087.4543 -52525.1426 310.4924 -11995.0053 28.5783 456998.8662 -1.0300 -0.3357 SMD 1858400 -23.5693 -3.21304 -11.9794 0 0 -85.2199 PRESSURE: 1858400 -10885.9 -6.41988 -246.195 -6.41988 -11508.5 390.682 -257.855 402.373 -13449.6 GPRESSURE: 1858400 950.481 -37.4215 -152.853 -14.2902 466.872 22.1415 -372.361 174.609 -1433.3 PRESSAVG: 1858400 770.546 -18.6919 -77.6714 -18.6919 451.194 66.0819 -88.9136 76.6921 -1171.15 GPRESSAVG: 1858400 768.468 -5.01152 -76.5485 -16.4278 448.798 52.9944 -93.0541 79.3064 -1170.57 ENERGY: 1858400 6353.7745 12149.3045 5019.7652 261.8394 -113132.1704 1267.1110 1.1934 0.0000 35297.4973 -52781.6852 309.2547 -88079.1824 -52593.9109 309.4895 -11947.9949 -5.3167 457252.1177 16.8632 15.5671 SMD 1858500 -23.0453 -3.36878 -12.5347 0 0 -46.7129 PRESSURE: 1858500 -11074.4 -54.6191 -140.734 -54.6191 -11242.6 302.31 -156.932 306.234 -13705.4 GPRESSURE: 1858500 886.871 -185.903 -23.7253 -211.736 500.843 97.3113 -53.2908 -29.1666 -1240.46 PRESSAVG: 1858500 768.158 11.9419 49.6756 11.9419 456.181 -4.06491 36.6158 4.01923 -1200.47 GPRESSAVG: 1858500 768.816 1.37027 51.1226 17.4705 450.327 16.1869 34.1956 -6.54704 -1188.6 ENERGY: 1858500 6300.1037 12287.7487 5048.1701 238.5319 -113649.4808 1528.9495 1.5104 0.0000 35396.7377 -52847.7289 310.1242 -88244.4665 -52658.8568 309.6676 -12007.4615 49.0861 456555.6838 7.9552 10.1809 SMD 1858600 -23.3957 -3.7904 -12.6271 0 0 -40.3635 PRESSURE: 1858600 -11135 -151.263 -11.1949 -151.263 -11638.7 185.007 -28.1512 185.549 -13049.4 GPRESSURE: 1858600 1002.61 -54.5143 45.6715 -71.5294 408.27 46.4336 206.061 205.749 -833.5 PRESSAVG: 1858600 774.158 -34.4785 10.4123 -34.4785 371.149 134.052 -2.24463 138.042 -1184.45 GPRESSAVG: 1858600 782.067 -36.0255 9.48135 -28.4635 368.819 124.312 -1.73618 144.291 -1178.78 ENERGY: 1858600 6322.0417 12241.5122 5059.0392 254.1199 -113180.7957 1218.8932 1.5264 0.0000 35274.8630 -52808.8001 309.0564 -88083.6632 -52619.7914 309.1714 -11941.0426 192.4596 457356.8607 -13.0484 -9.2989 SMD 1858700 -23.3368 -4.208 -13.1988 0 0 -0.710974 PRESSURE: 1858700 -11413.9 95.2705 -88.9482 95.2705 -11555.5 369.534 -100.978 377.751 -13146.7 GPRESSURE: 1858700 752.243 175.903 45.2806 216.552 464.756 220.785 -17.0555 274.385 -937.462 PRESSAVG: 1858700 707.155 15.8324 6.94511 15.8324 374.672 -13.1382 -8.31219 -10.369 -1178.04 GPRESSAVG: 1858700 708.019 13.5945 5.73864 10.2169 374.688 -7.60459 -11.7696 -15.5384 -1187.14 ENERGY: 1858700 6429.9316 12245.7738 4999.6507 240.6237 -113394.2473 1441.8840 0.9837 0.0000 35394.1136 -52641.2862 310.1012 -88035.3998 -52458.9591 310.1938 -12038.6982 93.1788 456771.1309 -32.0698 -34.8112 SMD 1858800 -23.7857 -4.51075 -12.895 0 0 -21.8849 PRESSURE: 1858800 -11161.6 263.671 -169.482 263.671 -11259.8 83.806 -164.878 88.571 -13198.8 GPRESSURE: 1858800 961.418 32.9214 -37.7788 -91.5014 728.256 16.2744 141.714 3.41807 -645.172 PRESSAVG: 1858800 797.399 173.084 61.8588 173.084 372.56 75.8126 60.4958 80.6281 -1102.42 GPRESSAVG: 1858800 791.17 185.359 60.4201 167.325 379.386 75.3682 60.4729 84.4673 -1104.59 ENERGY: 1858800 6352.3346 12339.9204 5019.8448 235.9871 -113490.5457 1620.2159 1.7379 0.0000 35220.3779 -52700.1271 308.5790 -87920.5050 -52515.6430 310.2219 -11873.4120 348.1670 457028.3443 22.5127 21.9883 SMD 1858900 -24.1034 -4.85586 -12.584 0 0 -43.5643 PRESSURE: 1858900 -11209.4 311.089 -86.4899 311.089 -11582.2 -144.499 -87.9276 -135.896 -13386.4 GPRESSURE: 1858900 889.714 126.514 -66.6952 -17.6418 582.704 -24.988 -85.8091 -23.6501 -1228.19 PRESSAVG: 1858900 743.17 45.0219 -92.2023 45.0219 283.18 95.687 -92.1965 102.47 -1093.19 GPRESSAVG: 1858900 749.511 35.8854 -95.3407 45.6052 287.73 84.6411 -88.8846 102.219 -1088.58 ENERGY: 1858900 6301.0612 12157.5543 5080.5365 247.7819 -113219.1113 1369.3229 1.3428 0.0000 35307.3684 -52754.1432 309.3412 -88061.5116 -52566.7923 309.3286 -12059.3660 81.4089 457662.7144 -22.2811 -17.1136 SMD 1859000 -23.5772 -5.093 -12.7085 0 0 -34.9822 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1859000 -10885.4 184.041 288.964 184.041 -11637.5 -42.0304 271.13 -28.2114 -13647.3 GPRESSURE: 1859000 1182.35 155.692 235.633 214.847 582.389 60.2196 123.83 -181.413 -1427.99 PRESSAVG: 1859000 881.001 162.178 -69.7788 162.178 491.096 75.4226 -77.9938 86.2107 -1241.01 GPRESSAVG: 1859000 869.587 153.91 -63.01 167.968 488.007 75.4834 -85.454 80.3293 -1236.6 TIMING: 1859000 CPU: 43268.4, 0.0232003/step Wall: 43268.4, 0.0232003/step, 26.6868 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1859000 6433.1951 12197.5011 5053.7036 252.2909 -113427.5082 1389.2387 2.5051 0.0000 35364.7554 -52734.3183 309.8440 -88099.0737 -52556.0248 309.6051 -12056.7247 112.2496 456406.7917 43.6961 40.3321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1859000 WRITING COORDINATES TO DCD FILE AT STEP 1859000 WRITING COORDINATES TO RESTART FILE AT STEP 1859000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1859000 FINISHED WRITING RESTART VELOCITIES SMD 1859100 -23.6061 -5.03036 -12.9001 0 0 -21.7369 PRESSURE: 1859100 -11409.4 273.864 -140.583 273.864 -12030.9 10.3963 -149.724 31.7324 -13911 GPRESSURE: 1859100 836.72 186.635 5.48327 93.0182 451.268 65.8641 80.465 14.674 -1460.16 PRESSAVG: 1859100 753.778 64.7099 -39.6623 64.7099 523.319 13.4881 -53.1159 30.0392 -1304.12 GPRESSAVG: 1859100 760.329 73.4763 -41.5745 67.6146 520.439 28.072 -49.7855 30.7065 -1307.98 ENERGY: 1859100 6507.9123 12252.2364 5053.4158 252.6935 -113357.8619 1207.2444 2.7077 0.0000 35376.0915 -52705.5606 309.9433 -88081.6520 -52527.7667 310.4801 -12450.4482 -57.3917 455964.6358 -9.0066 -9.0703 SMD 1859200 -23.3664 -5.17128 -12.824 0 0 -27.095 PRESSURE: 1859200 -11622.1 296.879 -155.323 296.879 -11903.5 197.205 -165.438 221.304 -13594.8 GPRESSURE: 1859200 551.056 141.05 32.2809 27.1426 291.385 230.913 -27.3039 27.9772 -1155.47 PRESSAVG: 1859200 709.296 86.9622 -68.8862 86.9622 445.983 85.2529 -78.0656 107.737 -1181.46 GPRESSAVG: 1859200 712.728 93.865 -71.103 73.2588 447.174 80.8579 -75.5143 107.129 -1183.09 ENERGY: 1859200 6371.4384 12368.6964 5032.5861 251.1198 -113373.6795 1304.8642 2.3442 0.0000 35253.1313 -52789.4992 308.8660 -88042.6305 -52602.9290 310.2431 -12373.4967 -104.3439 455997.4667 -8.7279 -7.7296 SMD 1859300 -23.2121 -5.17491 -13.0596 0 0 -10.7996 PRESSURE: 1859300 -11539.4 423.668 91.1621 423.668 -11656.8 317.225 84.1224 338.026 -13381.5 GPRESSURE: 1859300 740.887 334.728 155.725 257.429 314.204 194.294 146.819 50.4031 -1104.35 PRESSAVG: 1859300 796.462 75.338 -117.919 75.338 359.749 129.667 -129.715 151.603 -1143.61 GPRESSAVG: 1859300 785.538 66.018 -111.124 88.6766 359.772 119.415 -122.865 150.552 -1139.49 ENERGY: 1859300 6402.4861 12392.4769 5042.0871 237.0081 -113417.4930 1262.7178 1.8994 0.0000 35257.4810 -52821.3365 308.9041 -88078.8175 -52633.4752 309.8434 -12192.5576 -16.4209 456305.0592 4.2014 1.9412 SMD 1859400 -23.153 -5.01176 -13.172 0 0 -3.05934 PRESSURE: 1859400 -11475.2 370.947 -103.685 370.947 -11904.2 505.868 -107.88 526.934 -13424 GPRESSURE: 1859400 651.789 151.472 -31.4383 250.724 330.256 253.25 -210.484 359.616 -1187.75 PRESSAVG: 1859400 765.765 64.6425 33.8399 64.6425 333.855 119.339 32.1224 140.683 -1117.83 GPRESSAVG: 1859400 770.38 66.1034 36.4774 68.3845 328.52 130.369 21.8714 143.749 -1121.91 ENERGY: 1859400 6447.5162 12279.3051 5031.9376 251.7390 -113231.4291 1191.2862 2.1481 0.0000 35321.9341 -52705.5628 309.4688 -88027.4969 -52518.5284 309.8277 -12267.7704 -68.5697 456605.3440 -6.0705 -7.6710 SMD 1859500 -23.3526 -5.12803 -13.1334 0 0 -5.81012 PRESSURE: 1859500 -11133.5 169.693 16.7369 169.693 -11352.2 433.503 25.4739 453.58 -13660.7 GPRESSURE: 1859500 749.544 127.125 129.706 74.6751 676.393 175.739 72.6213 243.426 -1225.4 PRESSAVG: 1859500 803.989 163.517 0.120126 163.517 458.186 88.0174 1.07171 114.663 -1299.15 GPRESSAVG: 1859500 802.594 174.827 -6.2975 154.813 468.71 83.3015 -0.420063 113.346 -1295.66 ENERGY: 1859500 6351.2978 12377.3334 4994.1121 245.1423 -113466.3400 1349.7914 2.8051 0.0000 35360.0969 -52785.7610 309.8032 -88145.8580 -52601.0502 310.3161 -12048.7888 66.8456 456124.6465 -12.3245 -8.1187 SMD 1859600 -23.1509 -5.0489 -13.2263 0 -0 0.576234 PRESSURE: 1859600 -11328.2 -220.558 -472.562 -220.558 -11821.1 424.587 -454.349 444.101 -13196.1 GPRESSURE: 1859600 763.173 -119.896 -289.761 7.17484 468.492 119.727 -286.958 237.108 -960.73 PRESSAVG: 1859600 724.411 17.125 19.9603 17.125 477.95 64.3812 33.9063 84.3637 -1262.36 GPRESSAVG: 1859600 731.534 8.44073 26.8469 20.4362 479.579 68.6801 46.2444 83.8157 -1263.02 ENERGY: 1859600 6336.2783 12398.5649 4973.3679 249.3781 -113370.9987 1262.8158 4.7720 0.0000 35438.3011 -52707.5206 310.4884 -88145.8217 -52514.7885 310.8239 -12115.1270 90.3116 455015.6825 -19.9997 -17.3007 SMD 1859700 -23.2734 -4.88603 -13.2266 0 -0 0.531034 PRESSURE: 1859700 -11039.1 80.3172 68.5691 80.3172 -11604.8 351.36 76.9693 371.875 -13238 GPRESSURE: 1859700 867.931 107.399 100.128 -13.0738 572.746 188.29 119.026 288.781 -937.81 PRESSAVG: 1859700 866.498 110.402 62.8078 110.402 474.412 88.9446 77.107 109.309 -1276.39 GPRESSAVG: 1859700 868.145 109.25 59.7978 103.133 471.622 88.1837 73.5229 106.197 -1283.06 ENERGY: 1859700 6383.8755 12531.0594 5035.8948 230.8907 -113371.4989 1173.3920 3.6330 0.0000 35202.9808 -52809.7727 308.4266 -88012.7535 -52620.4979 310.3633 -11960.6549 167.6223 455581.3873 21.5055 18.9024 SMD 1859800 -23.5888 -4.42504 -13.4034 0 -0 12.7421 PRESSURE: 1859800 -11844.9 17.7117 513.608 17.7117 -11878.5 70.0282 523.822 90.8658 -13977.1 GPRESSURE: 1859800 260.231 -91.6284 409.506 -33.4649 50.5129 123.446 486.993 76.369 -1603.8 PRESSAVG: 1859800 685.572 45.8575 94.8266 45.8575 453.816 -12.3901 103.196 6.05666 -1175.44 GPRESSAVG: 1859800 685.732 37.5052 100.527 47.3687 445.946 -6.40234 101.478 8.97268 -1168.72 ENERGY: 1859800 6338.9498 12237.5175 4978.6275 256.5382 -113156.8004 1077.3397 2.2220 0.0000 35432.3746 -52833.2311 310.4364 -88265.6057 -52649.6860 310.2226 -12566.8373 -431.0173 456555.9016 -12.0165 -12.3488 SMD 1859900 -23.7251 -4.02957 -13.0849 0 0 -9.4536 PRESSURE: 1859900 -11242 -165.011 231.877 -165.011 -11604.5 -43.0433 235.339 -18.2714 -13378.2 GPRESSURE: 1859900 1009.8 10.7357 79.4937 -89.7641 272.383 -151.625 220.66 -16.1793 -1210.89 PRESSAVG: 1859900 810.295 -20.0648 131.054 -20.0648 482.042 -60.8065 139.908 -37.9935 -1259.27 GPRESSAVG: 1859900 799.46 -14.769 122.712 -13.7864 484.265 -66.6751 140.917 -27.3645 -1267.33 ENERGY: 1859900 6436.2975 12344.3314 5080.1908 249.5523 -113323.9311 1169.3040 2.9466 0.0000 35324.3876 -52716.9208 309.4903 -88041.3085 -52537.9187 310.4520 -12074.9314 23.7669 455058.9177 11.0242 5.4638 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1860000 -23.825 -4.22226 -13.0318 0 0 -13.214 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1860000 -11523.1 232.474 29.6599 232.474 -11988.3 -33.0286 30.4276 1.0099 -13976.6 GPRESSURE: 1860000 669.748 -6.76323 234.873 204.782 -25.5802 34.8219 107.626 5.50846 -1760.29 PRESSAVG: 1860000 769.083 29.0966 62.1794 29.0966 586.04 3.18845 65.399 33.3989 -1255.43 GPRESSAVG: 1860000 769.866 28.631 62.778 28.4408 588.208 3.55334 62.1619 26.7861 -1247.1 TIMING: 1860000 CPU: 43291.5, 0.023073/step Wall: 43291.5, 0.023073/step, 26.5339 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860000 6388.4220 12324.8030 5000.5568 216.0712 -113158.0816 1147.3098 3.5308 0.0000 35303.6969 -52773.6910 309.3090 -88077.3880 -52581.6281 310.2695 -12495.9934 -372.0408 456048.3272 33.2316 36.9930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1860000 WRITING COORDINATES TO DCD FILE AT STEP 1860000 WRITING COORDINATES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART VELOCITIES SMD 1860100 -23.5182 -3.62833 -12.6987 0 0 -36.4248 PRESSURE: 1860100 -11916.8 67.8267 330.622 67.8267 -11416.1 -76.3004 341.958 -47.2144 -13881.9 GPRESSURE: 1860100 294.966 -147.759 370.536 -71.8437 378.27 189.766 326.08 216.577 -1701.26 PRESSAVG: 1860100 566.591 33.0909 88.7288 33.0909 597.319 3.03443 94.4289 34.3483 -1242.26 GPRESSAVG: 1860100 573.781 40.0088 90.3878 29.4067 602.855 2.08952 99.9754 36.9999 -1240.1 ENERGY: 1860100 6425.1336 12407.7033 5106.7251 258.6172 -113308.3504 1085.0208 2.8641 0.0000 35265.7322 -52756.5542 308.9764 -88022.2864 -52571.8860 310.7443 -12404.9115 -342.6730 456078.6747 -26.1165 -21.1532 SMD 1860200 -23.1513 -3.23795 -12.6691 0 0 -38.5557 PRESSURE: 1860200 -11925.7 -43.1691 140.141 -43.1691 -11530.6 -153.757 148.843 -126.914 -13439.6 GPRESSURE: 1860200 640.625 -246.475 39.5828 -95.4084 536.843 83.7553 142.442 -4.87444 -1167.14 PRESSAVG: 1860200 584.818 31.0389 183.093 31.0389 702.333 -0.421565 191.718 29.9952 -1212.57 GPRESSAVG: 1860200 587.727 29.224 182.64 26.1384 702.18 0.0282448 178.643 25.2009 -1221.08 ENERGY: 1860200 6430.4092 12394.3275 5077.9587 263.0232 -113170.3690 1007.4069 3.2326 0.0000 35350.6307 -52643.3802 309.7202 -87994.0109 -52457.9910 310.8418 -12298.6307 3.4429 455724.1989 24.8618 22.9422 LDB: ============= START OF LOAD BALANCING ============== 43340.5 LDB: ============== END OF LOAD BALANCING =============== 43340.5 SMD 1860300 -23.6628 -3.29079 -12.8374 0 0 -26.93 PRESSURE: 1860300 -11337 140.844 289.368 140.844 -11424.7 -315.533 302.68 -288.508 -13187.9 GPRESSURE: 1860300 1158.51 -88.8895 190.113 -27.2475 712.941 -135.157 345.349 25.4428 -749.343 PRESSAVG: 1860300 700.288 49.565 114.088 49.565 590.998 -73.977 124.359 -47.6238 -1270 GPRESSAVG: 1860300 698.648 47.9302 104.601 61.8093 584.634 -75.2176 133.798 -40.7904 -1264.48 ENERGY: 1860300 6373.6046 12423.7062 5073.6196 250.7588 -113531.7070 1312.1552 2.9809 0.0000 35472.9545 -52621.9272 310.7920 -88094.8817 -52440.5519 310.9262 -11983.2128 374.0373 454858.0666 7.0958 6.2674 LDB: ============= START OF LOAD BALANCING ============== 43342.8 LDB: TIME 43342.8 LOAD: AVG 1.5413 MAX 1.58407 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25792 LDB: TIME 43342.8 LOAD: AVG 1.5413 MAX 1.58407 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25792 LDB: ============== END OF LOAD BALANCING =============== 43342.8 SMD 1860400 -24.4766 -3.72993 -12.8325 0 0 -27.3366 PRESSURE: 1860400 -11372.3 -349.749 -0.958869 -349.749 -11354.6 -309.674 12.7219 -278.793 -13239.8 GPRESSURE: 1860400 933.802 -135.929 -164.761 -220.407 530.754 -158.752 154.39 91.543 -1253.11 PRESSAVG: 1860400 625.773 -35.4623 113.638 -35.4623 686.011 -64.3279 125.854 -36.0307 -1283.53 GPRESSAVG: 1860400 628.065 -26.7522 121.469 -43.3839 689.47 -62.9766 126.166 -35.7567 -1293.02 ENERGY: 1860400 6278.8413 12446.1713 4993.1074 249.8223 -113208.7151 1127.6437 2.2043 0.0000 35455.6382 -52655.2865 310.6403 -88110.9247 -52460.5683 310.5176 -11988.9045 70.4821 457040.2958 9.4183 8.1735 SMD 1860500 -24.9266 -4.26247 -13.0099 0 0 -15.0818 PRESSURE: 1860500 -11767.4 49.8469 -145.319 49.8469 -11458.9 -87.5237 -120.46 -67.3477 -12958.6 GPRESSURE: 1860500 625.795 -37.6826 16.1637 -71.2339 658.106 -215.885 56.4662 1.45916 -1391.7 PRESSAVG: 1860500 719.835 14.6449 60.3369 14.6449 603.93 -18.269 82.7184 8.26009 -1317.7 GPRESSAVG: 1860500 717.251 -1.50215 57.0591 25.4418 609.936 -21.8211 89.514 -4.3163 -1320.03 ENERGY: 1860500 6398.5621 12479.9276 5108.6793 257.5109 -113433.2348 1228.3399 2.0740 0.0000 35365.9019 -52592.2391 309.8540 -87958.1410 -52406.4366 310.8059 -12061.6132 -35.9337 456011.5364 2.0209 2.3839 SMD 1860600 -24.5824 -4.31293 -13.1846 0 0 -3.01635 PRESSURE: 1860600 -11397.7 -130.575 244.863 -130.575 -11815.7 425.268 272.234 446.349 -13462.7 GPRESSURE: 1860600 765.098 -0.710847 126.914 -73.3253 69.3411 234.778 57.6856 293.569 -1171.36 PRESSAVG: 1860600 651.342 57.6015 143.899 57.6015 526.567 -145.007 168.475 -124.063 -1178.81 GPRESSAVG: 1860600 640.347 51.7827 148.936 50.9283 528.822 -152.966 167.936 -111.583 -1169.01 ENERGY: 1860600 6502.0689 12267.8871 5091.1415 252.2234 -113496.2946 1209.4206 2.5220 0.0000 35664.4340 -52506.5971 312.4696 -88171.0311 -52324.1725 311.1698 -12225.3627 -112.3053 455457.2948 -0.3004 0.0537 SMD 1860700 -24.1037 -3.98663 -12.4042 0 0 -57.3049 PRESSURE: 1860700 -11591.6 21.2855 -22.1751 21.2855 -11662.3 516.429 12.9246 537.817 -13247.7 GPRESSURE: 1860700 603.601 142.46 -249.117 206.346 552.582 176.74 -145.408 327.855 -1080.41 PRESSAVG: 1860700 672.871 34.8858 50.5385 34.8858 531.337 6.70858 84.1389 25.4477 -1286.11 GPRESSAVG: 1860700 679.887 50.2138 46.5281 23.9651 531.723 18.3245 75.0002 10.8908 -1282.7 ENERGY: 1860700 6352.4311 12457.1427 5067.3949 254.9098 -113291.9486 1161.0441 3.7636 0.0000 35444.2346 -52551.0279 310.5403 -87995.2625 -52359.1011 310.8548 -12167.2061 25.2564 455461.2203 -27.3008 -23.6981 SMD 1860800 -23.4715 -3.38097 -11.9459 0 0 -89.2161 PRESSURE: 1860800 -11838.8 119.116 17.5676 119.116 -12466.3 223.887 49.1388 242.393 -13965 GPRESSURE: 1860800 418.53 122.851 -28.5667 148.603 -22.9508 98.6394 22.5921 67.1745 -1528.06 PRESSAVG: 1860800 637.736 101.992 90.9533 101.992 490.451 42.675 124.038 61.9941 -1121.24 GPRESSAVG: 1860800 645.831 103.75 85.3042 114.126 489.068 50.1468 129.649 75.063 -1125.3 ENERGY: 1860800 6500.5475 12389.2455 5074.1822 245.7780 -113703.8625 1330.0554 2.5462 0.0000 35544.1189 -52617.3889 311.4155 -88161.5078 -52428.3506 310.9632 -12756.6918 -377.4928 455885.0724 2.3163 3.1982 SMD 1860900 -22.8321 -2.91269 -11.8658 0 0 -94.8558 PRESSURE: 1860900 -11670.4 -152.425 55.8954 -152.425 -11884.1 252.877 87.4238 263.473 -13783.2 GPRESSURE: 1860900 630.558 12.1372 68.7001 -170.383 485.038 226.565 317.869 340.036 -1261.44 PRESSAVG: 1860900 703.844 -31.6104 68.4545 -31.6104 452.576 -31.4342 97.1879 -15.6524 -1150.25 GPRESSAVG: 1860900 697.305 -42.522 82.9667 -26.2715 452.852 -29.4096 94.0578 -17.2258 -1142.48 ENERGY: 1860900 6502.5501 12422.1962 5030.2860 241.5175 -113429.8442 1285.1283 2.9753 0.0000 35313.8005 -52631.3903 309.3976 -87945.1908 -52442.8489 311.1429 -12445.9344 -48.6154 456385.4410 2.0584 2.5586 SMD 1861000 -22.9119 -3.45984 -12.0858 0 0 -79.6376 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1861000 -11107.9 375.279 -232.501 375.279 -11976.3 -376.482 -210.967 -356.914 -13115.8 GPRESSURE: 1861000 966.989 186.878 69.8083 193.935 807.83 -60.5832 -84.5869 100.278 -954.252 PRESSAVG: 1861000 700.495 53.8662 -0.873163 53.8662 375.203 -91.1535 24.0089 -79.2501 -1078.6 GPRESSAVG: 1861000 693.177 49.6493 -6.13821 44.5155 370.999 -94.9901 26.2653 -78.3532 -1083.39 TIMING: 1861000 CPU: 43314.7, 0.0232094/step Wall: 43314.7, 0.0232094/step, 26.6844 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1861000 6427.8665 12331.0894 5063.5992 254.8185 -113188.2611 1311.5024 2.4484 0.0000 35199.2045 -52597.7322 308.3935 -87796.9367 -52411.1075 310.1911 -12066.6902 273.5225 456398.6422 -0.9670 -6.4062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1861000 WRITING COORDINATES TO DCD FILE AT STEP 1861000 WRITING COORDINATES TO RESTART FILE AT STEP 1861000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1861000 FINISHED WRITING RESTART VELOCITIES SMD 1861100 -23.5628 -4.10927 -12.2279 0 0 -69.8343 PRESSURE: 1861100 -10853.1 133.199 -241.908 133.199 -12154.7 -339.96 -219.586 -316.67 -12992.3 GPRESSURE: 1861100 948.4 86.3776 -152.124 160.449 468.326 -288.094 -5.82676 -241.147 -870.605 PRESSAVG: 1861100 888.073 -23.6577 -2.77323 -23.6577 353.22 -65.8394 20.1703 -44.7889 -1245.88 GPRESSAVG: 1861100 885.34 -12.1136 1.84017 -29.9444 344.57 -67.1469 22.5345 -51.0859 -1246.57 ENERGY: 1861100 6374.9024 12329.0146 5018.5980 250.6854 -113464.0279 1298.8879 2.9574 0.0000 35548.8637 -52640.1184 311.4570 -88188.9820 -52451.0548 310.8526 -12000.0064 182.0406 455068.0203 -1.5302 -5.5549 SMD 1861200 -23.4954 -4.00013 -12.2587 0 0 -67.7643 PRESSURE: 1861200 -11130.2 -18.4475 157.194 -18.4475 -12636.3 -77.4102 191.31 -54.8937 -13001.2 GPRESSURE: 1861200 866.306 53.395 209.694 -63.176 -213.612 -97.4135 281.676 -134.28 -974.805 PRESSAVG: 1861200 914.603 69.047 -89.1752 69.047 203.389 -61.2946 -60.0572 -35.6529 -1168.53 GPRESSAVG: 1861200 916.511 66.3893 -93.3311 86.1083 208.764 -61.2222 -67.1255 -40.461 -1171.06 ENERGY: 1861200 6409.3733 12398.4500 5023.6903 242.3071 -113509.4043 1226.9964 4.3677 0.0000 35523.7667 -52680.4528 311.2372 -88204.2196 -52487.8805 310.8197 -12255.9000 -107.3703 455167.2335 -16.8468 -15.2623 SMD 1861300 -23.7268 -3.79855 -12.4378 0 0 -55.3886 PRESSURE: 1861300 -10513.6 263.191 109.912 263.191 -11963 -278.882 140.756 -265.923 -13114.6 GPRESSURE: 1861300 1194.19 224.096 112.603 146.303 31.6805 -137.806 -36.1114 -162.736 -1179.86 PRESSAVG: 1861300 933.094 -11.1976 -44.8317 -11.1976 347.661 8.17415 -11.6126 26.748 -1181.62 GPRESSAVG: 1861300 932.769 -8.30271 -53.0294 -8.60977 351.882 6.07358 -4.36329 22.4663 -1176.86 ENERGY: 1861300 6330.4053 12418.9650 5009.8057 249.1658 -113268.7141 1140.1364 4.4505 0.0000 35422.2481 -52693.5374 310.3477 -88115.7855 -52502.3313 310.9305 -11863.7489 15.3379 457094.6773 33.0462 35.9310 SMD 1861400 -24.2331 -3.74456 -12.2928 0 0 -65.5296 PRESSURE: 1861400 -10988.8 138.193 -83.2358 138.193 -11640.9 -152.234 -65.0151 -137.95 -13362.7 GPRESSURE: 1861400 973.142 156.401 -19.3437 145.334 492.905 -55.8698 -33.1371 -43.2309 -1171.02 PRESSAVG: 1861400 826.885 102.456 45.6534 102.456 243.865 -58.6492 72.716 -46.1034 -1106.36 GPRESSAVG: 1861400 837.35 116.118 53.1708 85.4545 243.093 -57.1313 67.8086 -42.8161 -1108.02 ENERGY: 1861400 6405.4196 12394.8886 5044.2984 266.7502 -113603.1522 1344.0433 2.2681 0.0000 35430.4682 -52715.0158 310.4197 -88145.4840 -52524.2889 310.1505 -11997.4707 98.3419 456570.2507 -11.8688 -9.1931 SMD 1861500 -24.571 -3.68936 -12.2358 0 0 -69.5628 PRESSURE: 1861500 -11563.2 -126.665 -127.582 -126.665 -11847.1 -167.925 -111.764 -150.862 -13902.5 GPRESSURE: 1861500 493.813 -152.788 119.977 -85.9537 229.881 -93.8554 307.146 -218.692 -1672.79 PRESSAVG: 1861500 798.173 24.3982 20.8992 24.3982 416.608 -11.0491 35.8707 5.65169 -1220.9 GPRESSAVG: 1861500 791.647 6.00013 22.5991 39.5856 414.636 -15.8256 32.1331 13.8757 -1216.4 ENERGY: 1861500 6479.6370 12388.2551 5009.3712 248.5908 -113337.2085 1135.8367 1.8910 0.0000 35360.7231 -52712.9037 309.8087 -88073.6268 -52532.9915 309.8775 -12437.6159 -316.3666 457554.0160 -2.0412 -3.3719 SMD 1861600 -24.0387 -3.21956 -12.2216 0 0 -70.6197 PRESSURE: 1861600 -11507.1 127.506 -7.90982 127.506 -11702.8 -521.176 8.14643 -504.816 -13308.9 GPRESSURE: 1861600 643.753 73.6964 134.538 141.451 295.364 -447.925 273.279 -389.276 -1379.74 PRESSAVG: 1861600 763.516 -9.77191 72.2513 -9.77191 390.771 -90.2853 85.2624 -74.3424 -1099.21 GPRESSAVG: 1861600 766.779 -5.3073 65.9728 -25.6671 392.066 -80.4444 96.9394 -73.4516 -1112.46 ENERGY: 1861600 6345.6011 12466.1770 5040.3841 252.8988 -113349.8699 1268.2747 1.9940 0.0000 35180.3740 -52794.1661 308.2286 -87974.5401 -52608.5941 309.7929 -12172.9109 -146.8738 458192.7794 18.3601 15.4615 SMD 1861700 -23.2337 -3.36944 -12.2839 0 0 -66.3612 PRESSURE: 1861700 -11597.3 111.302 -123.969 111.302 -11688.8 262.445 -99.5667 285.156 -13545.7 GPRESSURE: 1861700 507.803 81.2148 72.1209 -66.3972 268.575 113.755 10.4673 203.173 -1444.09 PRESSAVG: 1861700 694.377 -66.3033 11.5131 -66.3033 367.962 -53.9763 29.0217 -37.1015 -1100.87 GPRESSAVG: 1861700 694.408 -57.066 22.1868 -71.0211 372.797 -59.5466 -3.47218 -51.6841 -1092.28 ENERGY: 1861700 6462.9911 12221.4937 5016.4020 262.5366 -113588.6032 1354.8527 4.0519 0.0000 35463.6246 -52802.6507 310.7102 -88266.2753 -52616.8864 309.5340 -12277.2524 -222.5715 457707.3886 -12.8446 -8.3580 SMD 1861800 -23.0814 -3.87086 -12.305 0 0 -64.9644 PRESSURE: 1861800 -11613.3 63.9428 -208.267 63.9428 -11736.1 -88.8451 -168.63 -70.1302 -13082.7 GPRESSURE: 1861800 700.587 -0.586259 -233.013 -148.314 601.212 -124.995 -101.675 63.3254 -1080 PRESSAVG: 1861800 851.158 -65.1647 -24.2816 -65.1647 359.549 -67.1443 4.68482 -47.0716 -1120.07 GPRESSAVG: 1861800 848.979 -78.858 -32.8459 -50.7522 352.576 -73.6222 23.2723 -41.9213 -1129.38 ENERGY: 1861800 6505.4590 12237.7914 5060.5527 250.1726 -113669.1980 1616.6615 5.9946 0.0000 35290.1869 -52702.3793 309.1907 -87992.5662 -52515.5744 309.1943 -12144.0393 73.9342 457591.3015 30.2122 24.0599 SMD 1861900 -24.2443 -3.90251 -11.977 0 0 -87.8212 PRESSURE: 1861900 -11092.1 212.13 -236.481 212.13 -11706.1 -61.4101 -196.95 -33.5511 -12889.3 GPRESSURE: 1861900 923.483 -49.4447 -17.2178 109.987 422.309 4.98054 -113.175 -72.6749 -1038.15 PRESSAVG: 1861900 756.517 -19.5835 9.52597 -19.5835 268.139 -21.1336 50.1096 1.38414 -1168.36 GPRESSAVG: 1861900 746.187 -22.7287 1.99654 -11.2388 277.945 -20.3472 57.8948 15.2544 -1162.76 ENERGY: 1861900 6334.0337 12383.9439 5079.1357 250.4742 -113438.6342 1358.0765 6.3842 0.0000 35334.4573 -52692.1288 309.5785 -88026.5861 -52506.3330 309.8941 -11895.8563 102.5463 457534.6735 -47.9020 -46.2095 SMD 1862000 -24.4767 -3.23513 -11.4654 0 0 -123.437 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1862000 -11345.1 442.959 -16.5728 442.959 -11826.8 35.0126 12.0985 58.9032 -12845 GPRESSURE: 1862000 609.548 112.411 -28.6412 186.226 21.5942 -15.1252 -38.0148 110.014 -1131.49 PRESSAVG: 1862000 782.948 20.3797 -10.9123 20.3797 372.792 -42.0782 26.5413 -14.4298 -1130.1 GPRESSAVG: 1862000 794.075 37.7946 -7.94772 15.0789 370.117 -31.431 27.4257 -27.4606 -1134.08 TIMING: 1862000 CPU: 43337.8, 0.0230866/step Wall: 43337.8, 0.0230866/step, 26.5368 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1862000 6444.4040 12256.0015 5052.6643 254.6286 -113567.2262 1274.4827 4.8687 0.0000 35573.1598 -52707.0166 311.6699 -88280.1764 -52525.3232 310.9652 -12005.6233 -166.7821 457110.0523 8.5455 10.0376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1862000 WRITING COORDINATES TO DCD FILE AT STEP 1862000 WRITING COORDINATES TO RESTART FILE AT STEP 1862000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1862000 FINISHED WRITING RESTART VELOCITIES SMD 1862100 -24.0423 -2.84519 -12.1666 0 0 -74.7868 PRESSURE: 1862100 -11537 -58.3092 76.2597 -58.3092 -12218.2 68.4566 107.731 86.111 -13825.2 GPRESSURE: 1862100 514.042 -131.273 60.1781 -65.9456 48.5675 -49.7204 92.3217 165.002 -1735.83 PRESSAVG: 1862100 707.859 96.7422 -9.69605 96.7422 318.734 -39.3498 18.017 -19.69 -1017.98 GPRESSAVG: 1862100 705.537 83.8112 -7.29777 92.9223 316.602 -48.6042 23.0542 -18.6988 -1008.27 ENERGY: 1862100 6424.4257 12326.7843 5024.3221 262.4969 -113428.0583 1251.9323 3.8138 0.0000 35513.5307 -52620.7523 311.1475 -88134.2830 -52431.8525 310.4334 -12526.8051 -391.0728 457727.6166 2.8700 4.6219 SMD 1862200 -23.8336 -3.56213 -12.7591 0 0 -33.6893 PRESSURE: 1862200 -11227.6 -237.757 112.243 -237.757 -11990.1 -22.7054 126.076 7.26652 -13164.4 GPRESSURE: 1862200 909.567 -118.967 84.7967 -227.217 457.353 111.915 74.097 232.386 -958.643 PRESSAVG: 1862200 757.493 -27.1925 -32.5016 -27.1925 310.368 20.1726 -9.00427 44.8012 -1082.26 GPRESSAVG: 1862200 749.986 -17.5873 -29.5825 -27.9217 315.987 24.6363 -18.7494 56.3872 -1079.85 ENERGY: 1862200 6308.8138 12353.6230 5022.5511 224.4685 -113364.5551 1411.9168 3.6311 0.0000 35384.4873 -52655.0636 310.0169 -88039.5509 -52459.2799 310.1759 -12127.3504 136.0923 456972.1071 -4.7994 -4.6258 SMD 1862300 -23.6723 -4.41153 -12.8033 0 0 -30.6858 PRESSURE: 1862300 -10949.8 -267.2 -184.432 -267.2 -12059.4 -148.164 -166.636 -109.002 -12647.7 GPRESSURE: 1862300 975.409 -63.0519 -165.087 -264.096 344.47 -75.7997 -167.196 18.3199 -664.666 PRESSAVG: 1862300 733.699 -8.20202 34.4694 -8.20202 409.083 -33.2286 49.8242 0.109133 -1193.45 GPRESSAVG: 1862300 736.349 -14.1604 29.2753 -8.42066 411.407 -28.858 53.1321 -1.15291 -1200.63 ENERGY: 1862300 6456.7212 12394.0368 5033.2554 247.9787 -113588.5756 1545.8537 5.0374 0.0000 35297.6636 -52608.0288 309.2562 -87905.6923 -52430.4459 309.7896 -11885.6336 218.4045 456778.7870 -16.8889 -17.6243 SMD 1862400 -23.4508 -4.20287 -12.801 0 0 -30.9188 PRESSURE: 1862400 -11221.6 334.612 -279.554 334.612 -11908.5 -185.962 -269.318 -155.157 -13080.9 GPRESSURE: 1862400 672.803 298.519 -142.147 359.932 267.186 -103.613 -268.651 137.296 -1049.69 PRESSAVG: 1862400 880.181 -3.82644 -14.8615 -3.82644 329.624 64.4448 -0.670391 101.004 -1120.24 GPRESSAVG: 1862400 880.892 0.438936 -10.8369 -6.22258 322.002 52.707 -5.2887 99.1554 -1117.36 ENERGY: 1862400 6345.8863 12365.9268 5045.0497 253.7933 -113168.8516 1186.9198 3.8041 0.0000 35388.6326 -52578.8390 310.0532 -87967.4716 -52387.2122 310.6789 -12070.3417 -36.5680 456839.6118 29.8569 28.5127 SMD 1862500 -23.7788 -3.99894 -12.5974 0 0 -45.1323 PRESSURE: 1862500 -10997.6 65.2834 272.892 65.2834 -11190 -128.436 275.696 -103.475 -12959.5 GPRESSURE: 1862500 812.218 196.57 219.883 131.893 812.894 -68.1424 136.838 20.1902 -943.028 PRESSAVG: 1862500 842.714 -19.7504 72.7967 -19.7504 407.861 -3.23229 84.9369 23.896 -1257.15 GPRESSAVG: 1862500 839.828 -28.7155 64.872 -8.38952 406.339 2.53466 87.1575 25.0598 -1254.77 ENERGY: 1862500 6287.3888 12292.6262 5048.6941 248.3375 -113209.3187 1203.6558 3.0615 0.0000 35454.6474 -52670.9075 310.6316 -88125.5549 -52471.8565 310.4272 -11715.7024 227.3611 456114.6141 -2.1916 -2.8662 SMD 1862600 -24.0046 -3.77828 -12.5347 0 0 -49.561 PRESSURE: 1862600 -11312.3 -489.831 2.19252 -489.831 -11758.9 160.963 8.26181 166.887 -13259.6 GPRESSURE: 1862600 632.605 -311.692 -28.6224 -49.4193 410.271 131.259 -61.3109 280.048 -1249.31 PRESSAVG: 1862600 779.413 -99.387 -65.198 -99.387 444.311 77.5508 -56.066 93.105 -1201.91 GPRESSAVG: 1862600 789.394 -100.754 -56.8537 -101.661 443.686 76.5176 -56.8483 89.9694 -1207.42 ENERGY: 1862600 6377.0159 12254.4550 5047.2727 242.2759 -113365.2506 1326.8403 2.0366 0.0000 35423.2158 -52692.1384 310.3562 -88115.3542 -52499.1048 310.0506 -12110.2682 -68.8095 456478.6934 7.2729 8.5544 SMD 1862700 -24.0687 -3.6544 -12.7817 0 0 -32.4709 PRESSURE: 1862700 -11263.8 356.917 -227.457 356.917 -11900.8 288.421 -218.68 309.193 -12375.4 GPRESSURE: 1862700 978.779 119.27 -131.621 -15.6523 530.17 209.222 -99.6799 203.514 -422.299 PRESSAVG: 1862700 722.815 8.31685 -34.2894 8.31685 305.673 15.0559 -26.3087 29.5931 -1075.59 GPRESSAVG: 1862700 725.591 9.60602 -41.6626 -0.901913 299.012 26.5517 -14.3231 21.0872 -1068.27 ENERGY: 1862700 6414.3019 12325.8270 5042.5659 238.4716 -113344.9396 1390.9216 1.7879 0.0000 35270.4622 -52660.6015 309.0179 -87931.0636 -52474.3687 310.2287 -11846.6791 362.2168 455556.4875 -15.7015 -14.5545 SMD 1862800 -23.6994 -3.79084 -13.0162 0 0 -16.2445 PRESSURE: 1862800 -11203.6 63.9401 -80.4696 63.9401 -12175.2 -325.322 -67.0416 -311.654 -13415.4 GPRESSURE: 1862800 895.378 -106.693 -184.521 50.6785 148.639 -360.588 -195.172 -191.395 -1269.32 PRESSAVG: 1862800 752.758 33.1437 36.7384 33.1437 318.205 -30.6653 47.9093 -12.472 -1130.87 GPRESSAVG: 1862800 745.44 35.7062 41.1807 32.0841 332.587 -43.756 27.7125 -2.19557 -1137.68 ENERGY: 1862800 6419.2552 12360.3309 5106.0445 264.2120 -113306.5866 1274.0214 1.2033 0.0000 35266.7516 -52614.7676 308.9853 -87881.5193 -52425.5729 309.6215 -12264.7211 -75.1017 456702.6262 -19.9687 -19.8830 SMD 1862900 -23.5198 -4.24841 -13.4942 0 -0 16.9003 PRESSURE: 1862900 -11550.3 59.3202 -551.61 59.3202 -11921.1 60.8098 -540.151 78.6714 -13315.7 GPRESSURE: 1862900 563.037 -98.3503 -257.189 -147.174 370.422 94.7195 -275.409 147.5 -1199.64 PRESSAVG: 1862900 662.141 55.0238 109.876 55.0238 247.296 -0.519062 119.303 14.3441 -964.347 GPRESSAVG: 1862900 665.278 49.349 125.798 55.8432 240.85 8.33697 121.788 12.9187 -963.282 ENERGY: 1862900 6472.3197 12324.9319 5045.7686 234.8167 -113490.5178 1412.2226 2.9824 0.0000 35356.9040 -52640.5719 309.7752 -87997.4759 -52453.1416 310.9159 -12262.3983 -88.7284 457072.0195 -18.3032 -19.0513 SMD 1863000 -23.7797 -4.36323 -12.968 0 0 -19.7299 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1863000 -11684.5 236.382 -269.553 236.382 -12308.5 -95.4183 -252.946 -79.1134 -13369.2 GPRESSURE: 1863000 525.783 270.298 -26.7512 9.1261 -28.9251 21.9361 -218.158 -97.0222 -1377.06 PRESSAVG: 1863000 807.599 60.9097 -34.1796 60.9097 333.936 139.9 -20.2932 159.162 -1065.5 GPRESSAVG: 1863000 806.392 62.6285 -51.8125 60.8916 330.021 144.163 -17.6012 155.845 -1067.86 TIMING: 1863000 CPU: 43361, 0.0232353/step Wall: 43361, 0.0232353/step, 26.7012 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1863000 6526.8026 12414.6994 5049.1573 261.2319 -113282.9211 1084.4139 2.9346 0.0000 35323.6833 -52619.9982 309.4841 -87943.6815 -52433.0208 310.7793 -12454.0705 -293.4022 458523.8069 25.3451 22.8509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1863000 WRITING COORDINATES TO DCD FILE AT STEP 1863000 WRITING COORDINATES TO RESTART FILE AT STEP 1863000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1863000 FINISHED WRITING RESTART VELOCITIES SMD 1863100 -23.7004 -3.63768 -12.4906 0 0 -52.9735 PRESSURE: 1863100 -11208.2 100.08 -379.384 100.08 -12138.6 312.349 -366.556 327.664 -12634.9 GPRESSURE: 1863100 1077.22 -93.3163 -233.267 -53.3212 123.38 193.662 -93.2511 44.6864 -772.465 PRESSAVG: 1863100 731.721 82.8565 71.4587 82.8565 153.41 -38.6739 85.911 -27.8229 -1030.13 GPRESSAVG: 1863100 739.703 95.3655 77.1251 84.3038 152.181 -45.223 84.478 -27.393 -1029.63 ENERGY: 1863100 6349.6078 12306.4002 5081.7045 250.5352 -113611.2736 1397.7019 2.3299 0.0000 35521.3042 -52701.6900 311.2156 -88222.9942 -52513.0242 310.5914 -11993.9219 142.7118 456351.1093 -48.3340 -45.9158 SMD 1863200 -23.6299 -3.69293 -12.2318 0 0 -71.0214 PRESSURE: 1863200 -10993.7 194.11 -103.696 194.11 -11546.1 147.433 -87.7048 162.937 -12493.1 GPRESSURE: 1863200 1072.34 157.434 -40.8884 107.591 527.409 134.211 -108.06 120.003 -834.208 PRESSAVG: 1863200 879.166 20.3591 10.8376 20.3591 235.208 67.2547 27.2905 81.1066 -1087.21 GPRESSAVG: 1863200 865.156 11.42 3.21796 19.7615 247.202 56.9133 36.4608 74.1651 -1098.52 ENERGY: 1863200 6470.7385 12315.2216 5034.2293 253.2540 -113430.3875 1330.6261 2.1368 0.0000 35221.4937 -52802.6874 308.5888 -88024.1811 -52619.2955 310.3163 -11677.6537 255.1811 456451.0920 9.0557 4.6120 SMD 1863300 -23.7092 -4.39971 -12.5211 0 0 -50.9919 PRESSURE: 1863300 -11891.1 -14.9901 71.0008 -14.9901 -12195.6 -53.3608 75.0896 -23.1593 -12562.1 GPRESSURE: 1863300 577.733 1.0143 -82.8198 101.482 -103.858 67.7695 -50.6381 148.279 -815.207 PRESSAVG: 1863300 723.242 11.5158 84.8257 11.5158 291.274 89.566 96.1946 115.801 -1096.23 GPRESSAVG: 1863300 735.848 13.5581 83.4713 16.3014 287.259 95.9301 89.1606 122.23 -1092.57 ENERGY: 1863300 6424.8829 12227.4332 5002.1023 231.2190 -113010.9078 1043.2392 2.9842 0.0000 35234.9265 -52844.1205 308.7065 -88079.0470 -52658.6079 309.7079 -12216.2585 -113.7773 456110.6923 -27.2379 -23.1558 SMD 1863400 -23.7655 -4.45878 -12.2298 0 0 -71.2999 PRESSURE: 1863400 -11677.4 -229.885 221.634 -229.885 -11938.2 -40.6208 225.078 -6.98181 -13087.8 GPRESSURE: 1863400 629.704 -260.219 190.775 -170.726 202.723 192.133 131.907 177.462 -1247.14 PRESSAVG: 1863400 748.405 50.952 92.2621 50.952 234.539 -5.24963 97.2641 27.7197 -981.949 GPRESSAVG: 1863400 744.812 56.4232 99.2802 53.509 233.899 -1.01381 89.9581 27.0215 -976.377 ENERGY: 1863400 6514.5051 12342.5347 5083.8323 231.5763 -113040.8996 803.4820 2.8984 0.0000 35102.4434 -52959.6273 307.5458 -88062.0707 -52779.1826 309.1658 -12234.4734 -138.2376 455570.1467 0.3318 0.7780 SMD 1863500 -23.9842 -4.24087 -12.1474 0 0 -77.0942 PRESSURE: 1863500 -11894.9 205.021 489.531 205.021 -11711.8 96.4933 482.097 128.497 -13548.2 GPRESSURE: 1863500 719.786 18.0792 171.218 -18.359 563.508 28.0568 283.198 141.838 -1611.66 PRESSAVG: 1863500 787.984 71.7108 168.907 71.7108 320.732 25.9802 165.568 60.0682 -1050.36 GPRESSAVG: 1863500 787.636 69.5564 163.607 66.9198 327.875 25.6256 181.714 54.3468 -1054.01 ENERGY: 1863500 6425.1014 12320.5826 5037.1258 221.6121 -113512.7923 1166.0406 3.3300 0.0000 35385.7622 -52953.2377 310.0280 -88338.9998 -52761.0195 309.0517 -12384.9943 -109.4567 454926.6486 19.4505 20.4992 SMD 1863600 -24.0567 -4.05896 -12.1464 0 0 -77.2317 PRESSURE: 1863600 -11164.8 4.91045 42.6276 4.91045 -12138 115.987 30.8073 152.272 -13328.8 GPRESSURE: 1863600 876.982 -17.038 -83.4853 292.236 18.2715 -9.33649 -234.307 118.797 -1301.71 PRESSAVG: 1863600 844.892 154.387 68.4799 154.387 446.17 57.0585 57.3455 91.3977 -1267.43 GPRESSAVG: 1863600 844.981 151.89 77.5497 152.97 442.628 53.5922 44.4926 84.0649 -1266.66 ENERGY: 1863600 6297.2502 12443.4336 5048.1368 253.2203 -113586.4382 1332.7812 3.5520 0.0000 35232.0649 -52975.9992 308.6814 -88208.0640 -52783.4793 309.6433 -12210.5263 -135.4864 455054.8499 7.8781 6.9837 SMD 1863700 -24.2432 -4.20508 -12.5774 0 0 -47.3564 PRESSURE: 1863700 -10785.3 70.9781 280.842 70.9781 -12388.3 10.6247 274.724 37.6115 -12838.4 GPRESSURE: 1863700 1389.18 291.529 169.183 300.503 94.1938 -71.0091 347.85 116.213 -691.624 PRESSAVG: 1863700 936.311 69.947 88.0997 69.947 176.091 -25.4574 79.8464 6.26513 -1131.16 GPRESSAVG: 1863700 925.218 72.0904 83.7991 68.9781 187.715 -21.3872 86.7468 8.05528 -1122.13 ENERGY: 1863700 6388.5548 12241.8290 5065.0596 227.1229 -113523.7620 1246.9424 3.1777 0.0000 35402.1506 -52948.9250 310.1716 -88351.0756 -52764.3615 310.0034 -12004.0221 263.9165 456166.7629 -6.2539 -3.0662 SMD 1863800 -24.1164 -4.26648 -12.8856 0 0 -26.0136 PRESSURE: 1863800 -11482.1 106.076 286.143 106.076 -12698.1 118.23 287.262 141.44 -13899.2 GPRESSURE: 1863800 696.211 16.735 192.277 92.258 166.639 112.083 85.5028 148.555 -1676.3 PRESSAVG: 1863800 816.9 93.6157 187.097 93.6157 308.849 55.3732 187.616 78.7564 -1178.44 GPRESSAVG: 1863800 825.855 87.9327 188.7 106.751 294.592 54.4365 191.54 89.9089 -1183.74 ENERGY: 1863800 6423.4828 12323.2866 5043.7102 230.0145 -113284.0746 1063.0220 2.5249 0.0000 35307.2877 -52890.7460 309.3405 -88198.0336 -52706.5532 309.7640 -12693.1031 -271.1504 456513.7265 -17.5652 -21.0974 SMD 1863900 -23.9565 -4.38113 -13.0086 0 0 -17.5349 PRESSURE: 1863900 -11215.6 54.7062 196.86 54.7062 -11803.5 1.63138 196.582 27.1553 -13476.5 GPRESSURE: 1863900 941.962 30.2845 158.371 81.5539 781.754 70.6158 51.1204 209.326 -1174.23 PRESSAVG: 1863900 825.985 117.218 218.423 117.218 366.3 62.2919 219.937 87.7528 -1128.53 GPRESSAVG: 1863900 829.94 124.957 211.012 107.771 367.307 64.3723 211.96 90.1744 -1130 ENERGY: 1863900 6356.9685 12389.5939 5053.2062 245.7661 -113532.2807 1218.4982 2.2289 0.0000 35323.1404 -52942.8785 309.4794 -88266.0189 -52754.0598 309.5205 -12165.1817 183.1624 456349.7219 21.2510 22.4142 SMD 1864000 -23.9195 -4.43604 -12.9363 0 0 -22.6281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1864000 -11024.1 127.188 164.524 127.188 -11581.2 -308.41 176.904 -285.209 -13227.5 GPRESSURE: 1864000 851.163 104.596 181.5 180.093 452.462 -240.375 57.9808 -118.967 -1140.22 PRESSAVG: 1864000 834.509 9.5726 101.535 9.57259 300.904 38.823 103.422 60.9578 -1135.88 GPRESSAVG: 1864000 833.575 10.5697 112.624 6.33195 293.706 33.7451 96.8371 52.3089 -1131.75 TIMING: 1864000 CPU: 43384.3, 0.0232605/step Wall: 43384.3, 0.0232605/step, 26.7237 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1864000 6338.8663 12279.5646 5033.8946 243.0402 -113312.6350 1125.6164 1.6950 0.0000 35333.6743 -52956.2836 309.5717 -88289.9579 -52773.5764 309.4209 -11944.2720 54.4698 456164.8301 -0.1565 -1.4892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1864000 WRITING COORDINATES TO DCD FILE AT STEP 1864000 WRITING COORDINATES TO RESTART FILE AT STEP 1864000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1864000 FINISHED WRITING RESTART VELOCITIES SMD 1864100 -23.6452 -4.50654 -12.9009 0 0 -25.1554 PRESSURE: 1864100 -11313.5 -11.6897 388.622 -11.6897 -12202.7 -32.5248 391.977 -20.8406 -13620.4 GPRESSURE: 1864100 983.801 66.9422 410.322 68.0793 78.0007 51.0201 283.147 111.327 -1159.88 PRESSAVG: 1864100 893.752 119.535 89.6661 119.535 283.732 -5.14907 96.9912 12.824 -1090.14 GPRESSAVG: 1864100 895.082 106.926 85.1143 124.942 288.545 -7.88324 93.8197 15.0376 -1092.48 ENERGY: 1864100 6383.6140 12332.6940 5009.6481 241.5611 -113421.4036 1117.0000 1.0218 0.0000 35399.9033 -52935.9613 310.1519 -88335.8646 -52749.8903 309.6219 -12378.8541 -32.6943 456723.2371 29.1137 30.3811 SMD 1864200 -23.9158 -4.4506 -13.4911 0 -0 15.7774 PRESSURE: 1864200 -10564.3 -207.848 151.419 -207.848 -11715.8 98.0421 149.316 104.946 -12785.6 GPRESSURE: 1864200 1457.93 -141.909 30.4404 -110.315 681.231 40.5142 102.552 256.385 -287.843 PRESSAVG: 1864200 900.939 78.4296 140.439 78.4296 274.055 47.5741 141.462 57.0847 -1176.58 GPRESSAVG: 1864200 892.472 90.6665 127.591 70.9187 277.005 53.3424 154.994 59.0818 -1171.21 ENERGY: 1864200 6303.3484 12283.8174 4998.5707 231.1877 -113465.8758 1507.9229 1.4420 0.0000 35235.5515 -52904.0350 308.7120 -88139.5865 -52714.5231 308.8925 -11688.5594 617.1066 456152.8226 -0.5297 -0.5784 LDB: ============= START OF LOAD BALANCING ============== 43433.3 LDB: ============== END OF LOAD BALANCING =============== 43433.3 SMD 1864300 -23.7542 -3.96438 -13.3214 0 -0 3.91925 PRESSURE: 1864300 -11504.3 499.681 695.444 499.681 -12102.2 -16.995 693.734 0.242358 -13278.4 GPRESSURE: 1864300 849.784 106.397 426.043 206.32 255.093 4.51774 322.999 -73.0978 -1041.94 PRESSAVG: 1864300 845.385 175.721 146.326 175.721 291.367 20.2649 144.874 33.0083 -1145.67 GPRESSAVG: 1864300 842.93 181.357 152.586 169.599 288.286 15.308 142.925 32.4911 -1151.12 ENERGY: 1864300 6521.2579 12225.8959 5051.0464 246.4178 -113511.5301 1429.7609 1.6354 0.0000 35109.6978 -52925.8179 307.6093 -88035.5157 -52746.3687 309.2869 -12294.9751 20.9780 455941.0992 -2.9722 -6.6362 LDB: ============= START OF LOAD BALANCING ============== 43435.6 LDB: TIME 43435.6 LOAD: AVG 1.53512 MAX 1.59068 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25365 LDB: TIME 43435.6 LOAD: AVG 1.53512 MAX 1.59068 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25365 LDB: ============== END OF LOAD BALANCING =============== 43435.6 SMD 1864400 -23.7869 -3.23703 -13.1856 0 0 -5.58381 PRESSURE: 1864400 -12187.2 420.724 370.015 420.724 -12934.8 114.905 357.575 130.303 -13795.8 GPRESSURE: 1864400 314.644 195.924 189.736 346.697 -506.157 -200.663 133.236 -93.7015 -1511.96 PRESSAVG: 1864400 926.486 76.3798 130.91 76.3798 253.785 -71.0435 123.107 -54.5269 -1102.94 GPRESSAVG: 1864400 931.218 66.9834 138.841 79.157 254.005 -65.2612 119.977 -58.4312 -1113.14 ENERGY: 1864400 6358.8684 12257.6834 4968.6920 227.6903 -113384.2869 1120.3182 1.3788 0.0000 35480.4551 -52969.2008 310.8577 -88449.6559 -52775.9931 309.5986 -12972.5872 -567.8252 456764.5244 25.7765 24.0272 SMD 1864500 -23.4541 -2.99868 -13.26 0 0 -0.486909 PRESSURE: 1864500 -11631 237.238 622.775 237.238 -11955.8 -36.1025 620.238 -21.2001 -13534.3 GPRESSURE: 1864500 618.916 189.413 384.646 18.3654 93.6956 -114.12 195.584 -78.4912 -1150.72 PRESSAVG: 1864500 842.663 186.293 98.9255 186.293 381.683 -36.6974 90.7356 -18.929 -1187.07 GPRESSAVG: 1864500 845.245 192.568 96.4348 193.716 379.137 -40.3616 96.0663 -19.2035 -1178.93 ENERGY: 1864500 6353.9491 12341.2876 4982.4674 239.9812 -113064.9218 919.2463 1.2144 0.0000 35274.1332 -52952.6425 309.0500 -88226.7757 -52763.5869 309.3972 -12373.7252 -146.0352 456936.5146 12.4250 15.1513 SMD 1864600 -23.5999 -3.7044 -12.9095 0 0 -24.9116 PRESSURE: 1864600 -10895.1 454.959 272.621 454.959 -10971.5 2.19878 271.328 14.758 -12760.8 GPRESSURE: 1864600 1150.17 184.127 260.16 258.56 1133.48 38.3522 138.986 53.2598 -847.429 PRESSAVG: 1864600 875.691 213.258 333.515 213.258 379.137 -47.2486 331.026 -34.6782 -1278.04 GPRESSAVG: 1864600 869.538 206.492 334.703 216.561 378.306 -31.0468 325.856 -33.0981 -1280.38 ENERGY: 1864600 6446.1640 12162.1513 5052.7490 261.3919 -113488.8386 1212.2612 0.7553 0.0000 35350.3401 -53003.0258 309.7177 -88353.3659 -52823.0172 308.6665 -11542.4826 478.7422 456114.2591 -7.7370 -10.8437 SMD 1864700 -24.209 -4.27374 -12.8253 0 0 -30.8281 PRESSURE: 1864700 -11148.4 48.9017 307.772 48.9017 -11525.3 -153.138 317.143 -131.507 -12854 GPRESSURE: 1864700 1007.09 83.1836 267.965 -18.6142 613.342 43.1206 148.128 -122.561 -1033.62 PRESSAVG: 1864700 668.322 207.832 172.499 207.832 471.714 -144.103 177.719 -127.463 -1148.02 GPRESSAVG: 1864700 671.546 208.524 164.451 194.246 473.578 -162.581 192.145 -128.388 -1143.78 ENERGY: 1864700 6424.1181 12313.5429 5062.9349 252.3938 -113383.8866 1213.1578 2.1343 0.0000 35112.7014 -53002.9033 307.6357 -88115.6047 -52816.9768 309.1858 -11842.5624 195.6031 457464.4361 -2.6615 0.4481 SMD 1864800 -24.0134 -4.27582 -12.1411 0 0 -78.4351 PRESSURE: 1864800 -11145.6 119.283 427.489 119.283 -11813.5 -42.9479 434.989 -29.8374 -12674.6 GPRESSURE: 1864800 876.889 -115.659 225.528 98.384 417.274 -48.185 233.768 89.7041 -683.528 PRESSAVG: 1864800 683.723 74.0992 119.115 74.0992 451.25 -53.639 126.417 -33.5812 -1205.65 GPRESSAVG: 1864800 689.41 77.0414 125.905 85.9704 450.194 -61.9494 113.53 -27.4742 -1204 ENERGY: 1864800 6378.3968 12237.7670 5053.1281 259.2782 -113456.5204 1250.1639 1.1481 0.0000 35146.5639 -53130.0744 307.9323 -88276.6382 -52945.1918 308.1990 -11877.9228 203.5448 456807.2132 -23.5584 -21.4665 SMD 1864900 -23.2754 -4.11614 -11.8744 0 0 -97.0349 PRESSURE: 1864900 -11083.6 635.457 278.974 635.457 -11841.6 11.4742 294.029 22.6835 -13449.9 GPRESSURE: 1864900 706.526 327.081 121.934 399.419 385.727 -11.5812 60.0046 93.4182 -1249.74 PRESSAVG: 1864900 712.822 84.3397 203.668 84.3397 406.023 81.9597 212.965 97.0458 -1156.37 GPRESSAVG: 1864900 712.028 75.0745 206.269 91.4958 401.53 97.5049 206.885 85.3452 -1166.49 ENERGY: 1864900 6493.3013 12219.4699 5055.9744 248.4513 -113381.3553 1212.8115 2.4481 0.0000 35105.9298 -53042.9691 307.5763 -88148.8989 -52855.4329 308.7584 -12125.0363 -52.4940 456603.9419 -12.5074 -17.6449 SMD 1865000 -23.5129 -4.01784 -12.217 0 0 -73.2988 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1865000 -11692.9 89.6637 35.5731 89.6637 -11592.5 228.207 52.9237 236.31 -12495 GPRESSURE: 1865000 641.543 100.771 -120.606 128.52 629.06 40.8669 71.2787 72.0674 -605.187 PRESSAVG: 1865000 684.543 89.8551 156.875 89.8551 423.804 -36.2216 175.083 -26.5232 -1115.14 GPRESSAVG: 1865000 684.216 101.821 154.103 77.9944 428.595 -41.5911 179.225 -27.9396 -1106.11 TIMING: 1865000 CPU: 43407.6, 0.0233361/step Wall: 43407.6, 0.0233361/step, 26.8041 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1865000 6442.9404 12265.9443 5022.6148 247.4616 -113212.8194 1153.8353 3.5490 0.0000 35020.7573 -53055.7167 306.8301 -88076.4740 -52871.0471 308.1276 -11926.7976 221.8052 455965.7566 -2.2648 2.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1865000 WRITING COORDINATES TO DCD FILE AT STEP 1865000 WRITING COORDINATES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART VELOCITIES SMD 1865100 -23.9098 -4.19805 -12.463 0 0 -56.2796 PRESSURE: 1865100 -12456.9 -300.138 93.7236 -300.138 -11770.9 -55.3264 105.904 -50.6379 -13362.5 GPRESSURE: 1865100 130.803 160.363 112.879 -6.3701 528.881 2.68259 39.3067 14.3766 -1420.62 PRESSAVG: 1865100 718.48 44.8557 137.322 44.8557 389.276 -18.1438 153.741 -9.48304 -1056.25 GPRESSAVG: 1865100 721.876 40.8337 139.573 53.1724 396.477 -20.9325 154.442 3.74585 -1062.27 ENERGY: 1865100 6403.8906 12252.3301 5028.2978 261.2860 -113379.2648 1214.8191 3.2950 0.0000 35186.5951 -53028.7511 308.2831 -88215.3461 -52843.6371 308.7027 -12530.0984 -253.6470 456459.5103 17.1694 18.6939 SMD 1865200 -23.6689 -4.23879 -12.3521 0 0 -64.0508 PRESSURE: 1865200 -11274.2 37.1168 82.8985 37.1168 -11655.1 70.1009 77.7543 73.7495 -13396.1 GPRESSURE: 1865200 797.545 110.198 75.2649 -60.5602 405.817 -81.9148 126.982 -100.956 -1302.49 PRESSAVG: 1865200 773.417 43.6012 76.4367 43.6012 494.265 41.0894 82.4774 44.5164 -1205.74 GPRESSAVG: 1865200 769.972 44.185 71.7894 38.1292 483.902 38.5392 84.5681 38.5985 -1199.23 ENERGY: 1865200 6411.2519 12244.0560 5045.6178 250.5772 -113320.2106 1160.2120 2.5332 0.0000 35126.8694 -53079.0931 307.7598 -88205.9624 -52890.4299 308.6469 -12108.4920 -33.0420 455167.7531 20.6485 18.2157 SMD 1865300 -23.3274 -4.08805 -12.7718 0 0 -34.96 PRESSURE: 1865300 -11627.7 373.519 -104.364 373.519 -12251.3 -144.814 -99.2106 -141.447 -13660.1 GPRESSURE: 1865300 606.914 264.762 34.7568 229.52 -130.912 -58.1555 127.157 -137.017 -1392.01 PRESSAVG: 1865300 922.445 18.649 113.765 18.649 257.594 -4.29032 112.096 0.352797 -1093.63 GPRESSAVG: 1865300 917.059 16.7613 117.669 20.2169 265.415 -4.75525 110.323 -6.39631 -1095.28 ENERGY: 1865300 6507.3422 12261.7360 5017.9813 251.9782 -113241.0167 1019.0888 1.6488 0.0000 35124.3986 -53056.8428 307.7381 -88181.2414 -52877.0909 309.0774 -12513.0437 -305.3345 456131.3262 28.8023 29.0655 SMD 1865400 -23.4739 -3.98373 -12.5884 0 0 -47.7744 PRESSURE: 1865400 -10994.7 45.4633 76.084 45.4633 -11649.1 54.4913 64.4177 59.9304 -12693.2 GPRESSURE: 1865400 1187.84 56.7368 212.524 56.1804 582.861 162.655 55.3803 127.419 -651.287 PRESSAVG: 1865400 915.767 89.4655 40.8592 89.4655 222.65 -3.77076 34.2049 2.82915 -1033.83 GPRESSAVG: 1865400 924.738 87.046 33.2727 77.9479 221.733 2.98072 44.2087 11.869 -1032.6 ENERGY: 1865400 6297.3074 12285.2964 5017.9050 258.1213 -113533.4661 1188.5734 2.6510 0.0000 35355.3575 -53128.2541 309.7617 -88483.6116 -52941.1521 309.3608 -11779.0005 373.1370 455621.8744 34.8608 37.9560 SMD 1865500 -23.5378 -4.18318 -12.5503 0 0 -50.4884 PRESSURE: 1865500 -11285.6 174.935 -14.7295 174.935 -12097.5 -152.228 -27.4283 -141.465 -12761.2 GPRESSURE: 1865500 1016.8 -103.288 109.508 80.3067 295.427 -122.037 5.32924 -280.756 -910.436 PRESSAVG: 1865500 827.524 -103.155 73.9823 -103.155 219.454 1.28656 65.2999 10.142 -990.068 GPRESSAVG: 1865500 831.031 -101.231 76.69 -103.135 220.651 4.52726 50.5815 10.0703 -998.254 ENERGY: 1865500 6452.1739 12268.3337 5008.2003 243.8110 -113594.2854 1351.0400 1.9044 0.0000 35262.9775 -53005.8445 308.9523 -88268.8220 -52824.4008 309.1153 -12048.1118 133.9309 455617.1340 18.9699 17.8095 SMD 1865600 -23.4911 -4.60223 -12.4208 0 0 -59.5544 PRESSURE: 1865600 -11367.5 302.271 49.4998 302.271 -12650.2 33.3217 30.9828 30.1011 -13430.4 GPRESSURE: 1865600 726.805 195.23 35.6721 178.247 -53.0021 -47.6087 -103.338 -43.6588 -1112.83 PRESSAVG: 1865600 770.599 89.0436 -14.7809 89.0436 326.476 -49.1282 -31.4669 -48.0521 -1133.66 GPRESSAVG: 1865600 767.524 96.6902 -6.70951 103.995 321.078 -56.5484 -25.2089 -47.8549 -1124.93 ENERGY: 1865600 6398.8090 12391.5388 5069.7267 242.7627 -113318.0087 1077.1816 4.4480 0.0000 35151.1211 -52982.4209 307.9723 -88133.5420 -52793.0228 308.7449 -12482.7111 -146.3423 456210.3044 -12.1943 -12.1099 SMD 1865700 -23.6702 -4.73456 -12.2928 0 0 -68.5172 PRESSURE: 1865700 -11556.7 250.192 205.384 250.192 -11970.9 87.6611 190.121 85.0697 -12869.5 GPRESSURE: 1865700 1029.91 157.832 -70.8423 190.358 385.614 41.3968 45.0813 167.225 -976.33 PRESSAVG: 1865700 769.195 139.169 -1.33538 139.169 268.484 -52.2894 -19.2466 -53.4743 -1065.15 GPRESSAVG: 1865700 766.056 140.768 -8.99627 126.504 270.147 -47.1522 -22.9992 -64.3785 -1064.22 ENERGY: 1865700 6383.0821 12345.7804 5072.4048 240.2825 -113672.0350 1416.0017 2.5826 0.0000 35225.7320 -52986.1688 308.6260 -88211.9009 -52797.4802 309.2562 -12132.3539 146.3979 455757.7771 -9.1577 -9.3385 SMD 1865800 -23.6262 -4.2868 -12.2613 0 0 -70.7752 PRESSURE: 1865800 -11805.2 52.0824 -398.499 52.0824 -11702.4 -190.484 -410.45 -187.914 -12991.3 GPRESSURE: 1865800 618.764 -16.0383 -293.794 -352.744 453.743 -77.706 -358.472 -168.965 -1193.78 PRESSAVG: 1865800 830.576 160.378 -65.6566 160.378 263.745 36.2312 -80.6696 38.3663 -1113.99 GPRESSAVG: 1865800 839.093 150.758 -62.1126 167.916 257.521 34.1269 -76.9365 49.0566 -1122.55 ENERGY: 1865800 6333.0991 12271.8406 5110.5100 238.4167 -113785.9644 1377.1996 2.6434 0.0000 35401.2286 -53051.0264 310.1635 -88452.2549 -52857.3488 309.3921 -12166.3067 -40.4236 455989.3958 -6.5552 -8.6456 SMD 1865900 -23.6697 -3.7798 -11.9599 0 0 -91.7876 PRESSURE: 1865900 -11850.5 318.915 117.446 318.915 -12653.2 -8.66111 107.592 -7.48914 -13589.8 GPRESSURE: 1865900 261.73 230.414 170.531 153.46 -360.939 46.1883 -5.52722 16.7093 -1673.19 PRESSAVG: 1865900 653.333 89.014 -18.7172 89.014 428.099 -107.369 -30.5284 -106.561 -1020.95 GPRESSAVG: 1865900 643.973 90.7675 -19.771 86.2764 434.894 -108.133 -24.4823 -110.25 -1022.84 ENERGY: 1865900 6398.3258 12372.0641 5063.6246 237.0352 -113333.9636 1017.2499 1.7690 0.0000 35185.3749 -53058.5201 308.2724 -88243.8950 -52869.4965 309.6069 -12697.8508 -590.7985 456641.0316 20.1592 18.6767 SMD 1866000 -23.3662 -3.67625 -12.0725 0 0 -84.0357 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1866000 -10826.6 -204.587 1.69086 -204.587 -12378.2 -87.4303 -8.26857 -86.4458 -13189.1 GPRESSURE: 1866000 1085.4 8.36854 41.733 -93.2321 86.6766 -123.541 30.4074 -120.926 -1173.6 PRESSAVG: 1866000 802.365 87.3617 -96.6045 87.3617 293.534 -17.848 -105.872 -18.4116 -1079.08 GPRESSAVG: 1866000 806.412 92.8453 -94.2326 89.5236 291.701 -24.1185 -104.341 -20.7416 -1077.18 TIMING: 1866000 CPU: 43430.7, 0.0231522/step Wall: 43430.7, 0.0231522/step, 26.5864 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1866000 6400.3294 12111.1417 5073.7978 240.0239 -113207.3307 1110.5731 2.2087 0.0000 35206.9653 -53062.2908 308.4615 -88269.2561 -52871.8956 308.6905 -12131.3078 -0.5081 456827.7534 5.6047 6.9786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1866000 WRITING COORDINATES TO DCD FILE AT STEP 1866000 WRITING COORDINATES TO RESTART FILE AT STEP 1866000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1866000 FINISHED WRITING RESTART VELOCITIES SMD 1866100 -23.4255 -3.87025 -12.5885 0 0 -48.256 PRESSURE: 1866100 -10553.4 94.6917 57.2997 94.6917 -11905.2 87.1714 47.0046 91.0786 -12559.5 GPRESSURE: 1866100 1127.99 89.5568 -19.4884 177.123 275.689 -66.3178 -57.779 2.66424 -672.381 PRESSAVG: 1866100 724.227 131.64 -15.5834 131.64 248.258 -72.4782 -26.7077 -70.7881 -1058.26 GPRESSAVG: 1866100 716.757 129.413 -16.8149 141.731 241.733 -74.5471 -31.5302 -67.5328 -1050.51 ENERGY: 1866100 6473.5719 12376.6358 5039.1580 251.0863 -113407.2941 1246.3658 1.9761 0.0000 34996.6020 -53021.8984 306.6185 -88018.5003 -52839.8582 307.7616 -11672.7045 243.7654 456293.7288 -28.5930 -30.6742 SMD 1866200 -23.5373 -3.89089 -13.1047 0 0 -12.4552 PRESSURE: 1866200 -11463.7 -151.757 -65.0575 -151.757 -11999.4 -118.321 -70.8755 -115.924 -12929.4 GPRESSURE: 1866200 632.289 -164.32 99.3994 -192.045 333.915 -149.193 65.4476 -199.579 -774.58 PRESSAVG: 1866200 676.57 73.4047 -7.427 73.4047 306.353 -91.6322 -15.5276 -85.1332 -960.378 GPRESSAVG: 1866200 687.919 83.7722 -2.7457 50.8133 307.131 -88.0561 -23.0143 -77.0974 -966.388 ENERGY: 1866200 6407.9532 12233.0847 5106.9148 254.6547 -113409.3284 1145.3923 1.5980 0.0000 35243.5425 -53016.1884 308.7820 -88259.7309 -52829.5807 308.6923 -12130.8358 63.8750 455649.4784 7.5149 9.5541 SMD 1866300 -23.7808 -4.26704 -13.2279 0 0 -3.97065 PRESSURE: 1866300 -11123.6 -172.611 503.208 -172.611 -12310.5 -81.6767 495.152 -73.5457 -13368 GPRESSURE: 1866300 607.492 18.5157 428.572 -156.915 99.1946 -76.3596 396.27 285.442 -986.243 PRESSAVG: 1866300 700.336 -18.2058 183.51 -18.2058 319.335 -44.2302 176.277 -39.5144 -1013.82 GPRESSAVG: 1866300 702.879 -23.0647 180.089 -16.0202 321.41 -38.3007 184.624 -41.5123 -1005.95 ENERGY: 1866300 6350.4988 12303.7039 5086.5305 247.4623 -113463.2004 1261.3306 1.5751 0.0000 35256.5951 -52955.5041 308.8964 -88212.0992 -52771.8074 309.4078 -12267.3708 -93.1854 455985.3073 1.9508 6.1118 SMD 1866400 -24.1076 -4.4625 -13.016 0 0 -18.757 PRESSURE: 1866400 -10935.3 -125.466 200.074 -125.466 -11723.2 309.518 196.003 327.251 -13048.9 GPRESSURE: 1866400 1279.65 -7.35385 277.094 -42.6696 424.905 175.357 317.663 345.911 -844.734 PRESSAVG: 1866400 765.705 -39.5076 111.356 -39.5076 170.315 -87.3864 103.923 -75.0431 -918.747 GPRESSAVG: 1866400 761.749 -37.8438 101.061 -34.9542 172.965 -87.908 103.114 -70.8333 -921.434 ENERGY: 1866400 6423.5685 12328.2744 5106.0580 263.1971 -113437.5829 1240.9716 1.9194 0.0000 35162.8693 -52910.7244 308.0752 -88073.5938 -52727.9841 309.3038 -11902.4346 286.6078 456661.2799 5.7579 4.4265 SMD 1866500 -23.7087 -4.43136 -12.9741 0 0 -21.7392 PRESSURE: 1866500 -12209.3 -65.9164 310.408 -65.9164 -12229.6 -169.723 316.195 -153.305 -13272.2 GPRESSURE: 1866500 394.257 -90.7934 205.721 -123.545 82.7463 -245.828 283.344 -158.786 -1056.33 PRESSAVG: 1866500 650.33 19.1926 83.3883 19.1926 345.312 -86.6451 88.4154 -68.6553 -1022.4 GPRESSAVG: 1866500 638.618 4.67071 92.6903 33.9412 340.922 -93.8682 87.3027 -71.8932 -1021.59 ENERGY: 1866500 6417.4406 12224.0875 5059.0988 247.9552 -113429.0388 1236.1769 1.9138 0.0000 35380.2075 -52862.1586 309.9794 -88242.3661 -52671.3485 309.2638 -12570.3703 -193.1101 456395.7415 -8.9177 -14.0166 SMD 1866600 -23.5349 -4.68226 -12.58 0 0 -49.1912 PRESSURE: 1866600 -11282.7 148.909 118.486 148.909 -11827.8 -247.038 114.637 -242.45 -12631.5 GPRESSURE: 1866600 973.243 20.9562 51.9514 -6.52899 630.211 -127.462 76.6002 0.0999368 -640.744 PRESSAVG: 1866600 703.915 -1.91928 77.7625 -1.91928 245.012 -36.8899 80.6484 -24.2281 -908.37 GPRESSAVG: 1866600 713.945 -2.22228 80.9811 -14.0641 247.768 -28.4769 74.0559 -13.3382 -919.538 ENERGY: 1866600 6466.0555 12293.4807 5065.6248 276.2761 -113559.8578 1278.7389 3.3366 0.0000 35320.9174 -52855.4277 309.4599 -88176.3452 -52669.1020 310.1202 -11913.9956 320.9033 454837.6030 13.5189 14.0583 SMD 1866700 -23.6426 -4.79136 -12.8872 0 0 -27.9155 PRESSURE: 1866700 -11387.9 74.8966 109.062 74.8966 -11770.5 -179.696 93.1924 -180.193 -12919.6 GPRESSURE: 1866700 593.39 61.4997 84.2009 97.0808 457.448 -46.9119 66.3395 -14.9745 -1092.62 PRESSAVG: 1866700 688.666 27.7654 40.7258 27.7654 324.799 -105.038 33.6903 -104.861 -959.873 GPRESSAVG: 1866700 679.563 28.9771 35.5887 24.08 327.848 -114.922 46.8257 -111.013 -957.856 ENERGY: 1866700 6470.1705 12237.3038 5133.6836 235.8995 -113452.0956 1337.2035 3.2971 0.0000 35245.6815 -52788.8560 308.8007 -88034.5375 -52602.3071 310.4521 -12026.0141 -13.9264 455316.5661 17.8641 16.5180 SMD 1866800 -23.2386 -4.51233 -12.6833 0 0 -42.1532 PRESSURE: 1866800 -11474.1 5.8292 46.0047 5.8292 -11641.6 -3.34621 34.4581 -2.5184 -13636.2 GPRESSURE: 1866800 722.053 -24.4575 75.356 29.9631 543.47 -49.9164 -229.043 -12.0223 -1438.09 PRESSAVG: 1866800 651.735 74.8143 54.1021 74.8143 337.568 -14.7513 37.212 -18.0171 -1106.67 GPRESSAVG: 1866800 658.466 84.6638 50.3936 77.2025 337.235 -12.8442 43.6867 -25.058 -1101.33 ENERGY: 1866800 6461.2150 12289.6114 5079.6979 259.9773 -113407.2634 1172.5388 1.7933 0.0000 35278.8559 -52863.5738 309.0914 -88142.4297 -52680.6111 310.3244 -12250.6412 -57.5227 456032.4144 -39.1231 -35.2091 SMD 1866900 -23.6728 -3.94411 -12.6802 0 0 -42.437 PRESSURE: 1866900 -11808.7 194.292 -242.755 194.292 -12365.4 -245.567 -251.956 -246.092 -13155 GPRESSURE: 1866900 611.274 -189.768 -69.2031 -142.291 101.846 -387.436 -217.424 -109.062 -1174.6 PRESSAVG: 1866900 701.477 46.1921 19.8731 46.1921 427.321 -41.5874 5.01546 -42.4765 -972.732 GPRESSAVG: 1866900 700.474 52.4158 30.4387 45.6249 428.922 -40.6016 -8.24886 -37.0892 -971.318 ENERGY: 1866900 6462.3092 12373.2110 5102.0343 237.4660 -113177.3222 1005.9232 0.8928 0.0000 35200.4321 -52795.0538 308.4043 -87995.4859 -52605.7033 310.2391 -12443.0395 -153.8279 456275.7423 52.0222 52.6925 SMD 1867000 -23.5284 -3.05295 -12.3549 0 0 -65.1091 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1867000 -11262.8 199.824 38.2379 199.824 -11845.7 -79.932 25.7726 -76.5388 -13136.4 GPRESSURE: 1867000 734.1 28.2602 82.0722 132.121 336.146 -74.067 -54.9371 -98.1575 -1018.55 PRESSAVG: 1867000 598.728 16.8679 85.2613 16.8679 438.055 -32.7714 74.0481 -30.5057 -1100.08 GPRESSAVG: 1867000 598.99 14.475 79.7008 20.849 436.734 -23.9649 73.8101 -48.3216 -1099.72 TIMING: 1867000 CPU: 43453.9, 0.0231819/step Wall: 43453.9, 0.0231819/step, 26.6141 hours remaining, 175.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1867000 6360.9206 12357.6966 5076.0555 250.7456 -113213.7131 1070.5397 1.4663 0.0000 35264.0459 -52832.2428 308.9616 -88096.2887 -52643.4906 309.6621 -12081.6412 17.2309 456250.3307 -21.1002 -21.3311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1867000 WRITING COORDINATES TO DCD FILE AT STEP 1867000 WRITING COORDINATES TO RESTART FILE AT STEP 1867000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1867000 FINISHED WRITING RESTART VELOCITIES SMD 1867100 -23.6151 -3.20332 -12.4345 0 0 -59.6448 PRESSURE: 1867100 -11173.3 -148.893 -150.9 -148.893 -11543.4 217.301 -165.2 215.29 -12905.7 GPRESSURE: 1867100 670.863 119.345 -95.9693 -288.355 597.263 359.712 -220.993 251.263 -793.675 PRESSAVG: 1867100 672.809 8.37634 106.808 8.37634 308.895 -54.8156 95.3026 -50.2852 -965.069 GPRESSAVG: 1867100 671.462 13.2791 106.835 3.45014 303.93 -59.5965 93.3008 -38.9108 -969.863 ENERGY: 1867100 6413.0746 12259.9996 5040.6028 250.8356 -113246.4268 1174.3017 1.5095 0.0000 35236.2415 -52869.8614 308.7180 -88106.1029 -52683.6219 308.9072 -11874.1042 158.1503 456189.9629 5.5450 1.8429 SMD 1867200 -23.9886 -3.46156 -12.627 0 0 -46.3455 PRESSURE: 1867200 -11681.3 -226.696 -263.476 -226.696 -12053.1 164.353 -280.408 165.148 -13418.5 GPRESSURE: 1867200 605.082 -155.241 -261.55 -29.6513 190.671 248.858 -258.45 224.287 -1366.49 PRESSAVG: 1867200 749.984 22.9155 -10.269 22.9155 381.382 31.8977 -24.6932 30.4483 -1094.07 GPRESSAVG: 1867200 753.018 12.5685 -11.6911 24.8188 381.539 33.2563 -13.2781 26.9309 -1089.83 ENERGY: 1867200 6439.2656 12342.8862 5057.3063 254.4369 -113440.9079 1188.1714 2.9658 0.0000 35310.0562 -52845.8197 309.3648 -88155.8759 -52661.8280 309.8590 -12384.2941 -190.2450 456204.6379 12.4304 14.9089 SMD 1867300 -24.1961 -3.4895 -12.9723 0 0 -22.4211 PRESSURE: 1867300 -12004.6 -359.45 -209.184 -359.45 -12098.7 -348.477 -216.705 -346.527 -12735.6 GPRESSURE: 1867300 362.966 -53.2071 -204.508 -183.705 138.763 -135.727 -41.0689 -267.831 -890.469 PRESSAVG: 1867300 663.831 -12.0266 -29.2752 -12.0266 308.983 -57.5214 -39.5334 -54.7366 -1051.55 GPRESSAVG: 1867300 668.701 -11.1212 -24.3603 -1.86194 316.221 -55.5328 -37.5277 -58.9002 -1057.89 ENERGY: 1867300 6452.2560 12274.8487 5035.6028 234.7298 -113188.5167 1032.3067 3.0009 0.0000 35293.5226 -52862.2493 309.2199 -88155.7719 -52673.1742 309.5458 -12279.6101 -129.5801 455793.7930 -26.2453 -24.3239 SMD 1867400 -24.2105 -3.55748 -12.7588 0 0 -37.3238 PRESSURE: 1867400 -11717.1 238.755 -228.104 238.755 -11219.2 -89.8699 -241.337 -87.0645 -13205.4 GPRESSURE: 1867400 656.523 178.94 -102.83 399.919 516.07 -71.2398 -20.0629 -144.782 -1117.8 PRESSAVG: 1867400 710.182 4.62408 -97.9701 4.62408 323.069 -70.4948 -109.172 -64.5958 -952.316 GPRESSAVG: 1867400 698.402 5.75972 -105.164 -8.13338 323.415 -79.5224 -121.664 -62.1647 -948.942 ENERGY: 1867400 6309.9570 12472.8050 4994.2265 236.5934 -113291.3396 1136.3769 1.8600 0.0000 35201.3992 -52938.1217 308.4128 -88139.5209 -52751.4675 309.5445 -12047.2165 18.2648 456528.6109 26.9783 24.2917 SMD 1867500 -23.97 -3.12429 -12.8311 0 0 -32.3723 PRESSURE: 1867500 -11812.2 36.6983 504.257 36.6983 -11878.1 82.6536 498.235 88.4978 -13481 GPRESSURE: 1867500 418.891 -8.57917 399.765 9.88504 195.236 -125.249 519.229 -11.4853 -1331.5 PRESSAVG: 1867500 667.237 21.2923 -43.8044 21.2923 343.688 -110.829 -51.2336 -106.597 -1113.27 GPRESSAVG: 1867500 677.723 18.1535 -39.0289 28.4796 340.692 -100.106 -50.935 -110.741 -1113.47 ENERGY: 1867500 6458.5471 12190.3023 5033.7268 259.3965 -113388.1228 1164.0672 1.7904 0.0000 35371.9928 -52908.2996 309.9074 -88280.2924 -52728.8908 308.8783 -12390.4010 -239.1244 456652.4261 -34.1140 -31.6853 SMD 1867600 -23.7866 -3.45122 -12.7049 0 0 -41.209 PRESSURE: 1867600 -10705.7 -154.142 28.1237 -154.142 -11897.4 260.304 28.8948 271.023 -12807.1 GPRESSURE: 1867600 1617.76 -9.19186 -195.897 31.2967 815.666 124.464 -113.253 149.955 -622.469 PRESSAVG: 1867600 807.749 -47.3946 124.661 -47.3946 324.649 -21.8614 123.025 -13.7681 -1104.04 GPRESSAVG: 1867600 806.698 -39.6025 123.893 -51.9908 340.665 -32.1017 121.967 -5.02667 -1104.4 ENERGY: 1867600 6374.2854 12259.6993 5007.6127 255.0383 -113832.5591 1696.2533 1.6364 0.0000 35307.2843 -52930.7492 309.3405 -88238.0336 -52746.9633 309.6364 -11803.3947 603.6509 455310.0996 9.4516 14.3227 SMD 1867700 -23.8082 -3.99951 -12.8186 0 0 -33.3763 PRESSURE: 1867700 -11698.9 -396.623 192.88 -396.623 -12820.9 369.282 205.409 384.215 -13772.1 GPRESSURE: 1867700 547.846 -183.63 -152.105 -185.665 -111.43 7.39941 -62.6757 144.482 -1712.66 PRESSAVG: 1867700 831.662 -85.0605 90.1923 -85.0605 450.707 -8.96451 91.9403 4.91454 -1139.58 GPRESSAVG: 1867700 822.18 -89.5226 88.0891 -82.6447 436.214 -8.72991 82.9486 -4.09282 -1130.78 ENERGY: 1867700 6341.7065 12242.8482 5070.2154 237.3672 -113276.8423 1114.8542 4.1634 0.0000 35323.5786 -52942.1089 309.4832 -88265.6875 -52750.4241 309.6688 -12763.9611 -425.4160 456926.3718 47.5976 42.5370 SMD 1867800 -23.737 -4.04511 -12.9729 0 0 -22.724 PRESSURE: 1867800 -11455.1 -298.997 284.67 -298.997 -12405.6 265.887 297.258 276.451 -13169.6 GPRESSURE: 1867800 932.474 -63.906 241.584 -44.6196 15.0047 101.04 124.973 225.279 -1083.73 PRESSAVG: 1867800 829.811 -77.2606 100.077 -77.2606 271.289 78.302 116.541 91.6632 -1125.32 GPRESSAVG: 1867800 831.138 -77.3665 96.6702 -71.9856 265.289 88.7693 132.284 99.2219 -1135.51 ENERGY: 1867800 6326.6260 12259.9290 5042.9781 264.4227 -113191.1793 1050.4607 2.4881 0.0000 35333.1812 -52911.0936 309.5674 -88244.2748 -52718.1691 309.1276 -12343.4109 -45.4158 457016.6369 -8.0739 -13.0281 SMD 1867900 -23.609 -3.69515 -12.759 0 0 -37.6554 PRESSURE: 1867900 -11160.4 -35.6786 -200.942 -35.6786 -11633.3 -391.318 -197.592 -382.825 -14017.6 GPRESSURE: 1867900 1006.36 18.514 -240.378 -211.771 559.726 -194.2 -201.777 -315.633 -1573.7 PRESSAVG: 1867900 802.961 -98.1938 104.639 -98.1938 390.975 -61.2637 111.483 -52.3745 -1238.5 GPRESSAVG: 1867900 796.856 -89.7824 117.521 -96.1294 397.387 -66.897 109.252 -48.8434 -1235.33 ENERGY: 1867900 6342.9680 12351.5442 5037.2637 235.9380 -113364.8526 1236.0116 2.4384 0.0000 35288.1723 -52870.5165 309.1730 -88158.6888 -52683.5306 308.4928 -12270.4595 -2.5364 455678.7202 -14.8559 -13.6950 SMD 1868000 -23.9846 -3.39018 -12.4251 0 0 -60.9289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1868000 -11527.2 -91.2816 39.6173 -91.2816 -11085 -340.468 56.5409 -326.87 -13469.9 GPRESSURE: 1868000 438.945 167.219 -169.842 -123.126 532.266 -88.3346 -11.1461 -201.442 -1254.21 PRESSAVG: 1868000 776.692 -104.899 25.6026 -104.899 416.004 -89.7034 34.3628 -77.8667 -1191.91 GPRESSAVG: 1868000 788.508 -113.347 16.6433 -106.563 407.072 -88.4833 37.9529 -77.8866 -1195.98 TIMING: 1868000 CPU: 43477.9, 0.0239667/step Wall: 43477.9, 0.0239667/step, 27.5084 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1868000 6391.2368 12236.9509 5004.1637 240.2286 -112864.1305 846.9543 4.1764 0.0000 35209.7202 -52930.6997 308.4857 -88140.4199 -52737.4985 308.9523 -12027.3696 -94.3330 457595.4865 0.2630 -0.1335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1868000 WRITING COORDINATES TO DCD FILE AT STEP 1868000 WRITING COORDINATES TO RESTART FILE AT STEP 1868000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1868000 FINISHED WRITING RESTART VELOCITIES SMD 1868100 -24.0708 -3.83261 -12.8813 0 0 -29.2996 PRESSURE: 1868100 -10748.4 -310.369 -220.436 -310.369 -10963.5 -36.8547 -218.902 -21.5767 -12856.6 GPRESSURE: 1868100 1279.64 -221.789 -161.405 -252.12 714.748 126.856 -165.066 173.022 -687.896 PRESSAVG: 1868100 774.919 -64.0003 47.8542 -64.0003 399.083 -136.057 59.1487 -122.308 -1231.91 GPRESSAVG: 1868100 771.844 -62.9877 51.2167 -58.312 406.578 -129.12 52.4943 -121.593 -1223.27 ENERGY: 1868100 6376.1197 12227.3032 5023.4120 259.2291 -113452.2625 1396.1187 2.8611 0.0000 35266.3718 -52900.8470 308.9820 -88167.2188 -52717.8658 309.4134 -11522.8195 435.4977 455398.7943 -19.3023 -14.9485 SMD 1868200 -23.97 -4.24652 -13.3006 0 0 -0.2363 PRESSURE: 1868200 -11416.6 -18.6575 -173.982 -18.6575 -12367.7 72.0513 -186.255 78.0871 -13064.6 GPRESSURE: 1868200 659.15 317.719 -19.4092 69.2484 -222.734 219.758 -101.472 102.026 -1411.2 PRESSAVG: 1868200 787.57 -51.8181 -61.3629 -51.8181 425.45 -55.0877 -69.257 -47.5089 -1183.3 GPRESSAVG: 1868200 787.993 -44.7416 -63.2273 -54.3264 426.003 -61.3087 -59.9477 -52.5284 -1190.77 ENERGY: 1868200 6370.6520 12216.0258 5071.4645 249.5606 -113184.7752 1016.7024 2.4743 0.0000 35272.3889 -52985.5066 309.0347 -88257.8955 -52798.0913 309.4622 -12282.9763 -324.9278 456253.2091 9.9060 7.7414 LDB: ============= START OF LOAD BALANCING ============== 43526.9 LDB: ============== END OF LOAD BALANCING =============== 43526.9 SMD 1868300 -24.1152 -4.28057 -13.3552 0 -0 3.48542 PRESSURE: 1868300 -11366.2 -146.203 36.0689 -146.203 -11738.9 -89.333 30.8789 -81.8097 -13082.8 GPRESSURE: 1868300 708.339 -0.232953 -29.7881 47.0051 625.092 41.4252 66.7855 59.2451 -1162.54 PRESSAVG: 1868300 822.379 -5.68001 -38.5238 -5.68001 396.608 -65.6888 -48.222 -58.2397 -1219.78 GPRESSAVG: 1868300 832.769 -7.00629 -41.2819 -8.42223 402.226 -58.5802 -54.3739 -55.3677 -1224.8 ENERGY: 1868300 6390.8142 12308.9483 5032.8145 247.0430 -113383.5578 1373.8870 2.0796 0.0000 35070.9443 -52957.0269 307.2698 -88027.9712 -52773.5217 308.5191 -12062.6693 56.9643 456240.6846 -0.2643 3.3975 LDB: ============= START OF LOAD BALANCING ============== 43529.2 LDB: TIME 43529.2 LOAD: AVG 1.53625 MAX 1.5771 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25488 LDB: TIME 43529.2 LOAD: AVG 1.53625 MAX 1.5771 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25488 LDB: ============== END OF LOAD BALANCING =============== 43529.2 SMD 1868400 -23.9344 -4.45689 -13.098 0 0 -14.4536 PRESSURE: 1868400 -11298.2 -228.917 235.356 -228.917 -11783.9 -259.804 225.715 -256.897 -12784.7 GPRESSURE: 1868400 1029.04 -114.461 242.612 20.9267 542.625 38.51 94.9564 23.1915 -847.602 PRESSAVG: 1868400 884.487 81.1873 -7.86845 81.1873 244.09 -73.3609 -13.121 -69.0529 -1157.83 GPRESSAVG: 1868400 880.14 75.4805 -6.49824 69.0057 243.483 -80.2334 -15.1515 -69.0289 -1151.21 ENERGY: 1868400 6416.9554 12292.1137 5019.0471 242.8674 -113186.9143 1253.1422 0.7693 0.0000 35091.7692 -52870.2498 307.4523 -87962.0190 -52685.3303 308.8833 -11955.5900 241.3550 456652.6177 -9.7497 -9.1953 SMD 1868500 -23.3499 -4.33684 -12.4084 0 0 -62.4358 PRESSURE: 1868500 -11570.3 -517.215 235.846 -517.215 -12386 -66.3272 236.941 -62.1759 -13264.9 GPRESSURE: 1868500 759.895 -128.589 218.501 -47.3269 38.0325 3.35884 111.959 -30.226 -1571.1 PRESSAVG: 1868500 831.055 -38.6714 30.2254 -38.6714 317.58 -113.856 22.6528 -111.534 -1136.71 GPRESSAVG: 1868500 833.903 -49.6496 26.1526 -23.4561 315.468 -112.52 12.7752 -121.062 -1140.64 ENERGY: 1868500 6463.3541 12250.5575 5030.8743 248.0774 -113249.1439 1258.5918 2.3385 0.0000 35206.0432 -52789.3071 308.4535 -87995.3503 -52600.4095 309.7138 -12407.0876 -257.7234 456398.7498 3.9752 2.9097 SMD 1868600 -23.0883 -3.99354 -12.1 0 0 -83.9317 PRESSURE: 1868600 -11563.8 -63.8249 -31.2412 -63.8249 -11834.3 45.3974 -30.8127 58.9336 -13307.5 GPRESSURE: 1868600 772.272 -21.6948 98.1049 86.2176 286.087 -86.7694 -51.0838 63.8873 -1223 PRESSAVG: 1868600 889.303 -17.6146 49.0845 -17.6146 359.743 -114.859 49.8169 -106.043 -1224.11 GPRESSAVG: 1868600 886.51 -13.5884 54.6639 -27.8293 358.268 -105.707 62.4746 -96.812 -1218.25 ENERGY: 1868600 6472.0698 12209.4308 5023.7690 238.3968 -113181.1514 1094.2488 2.1881 0.0000 35487.2530 -52653.7952 310.9172 -88141.0482 -52462.7490 310.4722 -12235.2159 -54.8818 455950.6949 8.3133 8.8414 SMD 1868700 -22.899 -3.99885 -12.1569 0 0 -80.0475 PRESSURE: 1868700 -11324.3 -315.619 -341.424 -315.619 -12122.9 -217.675 -336.954 -206.222 -13734.3 GPRESSURE: 1868700 960.383 -214.918 -158.304 -59.1877 356.888 -269.294 -38.442 -106.678 -1227.82 PRESSAVG: 1868700 901.375 -2.74835 -21.5783 -2.74835 398.39 -30.1381 -19.2918 -16.451 -1264.69 GPRESSAVG: 1868700 901.052 -0.586382 -13.9638 7.13857 399.936 -35.9876 -25.2195 -18.1521 -1259.41 ENERGY: 1868700 6476.1524 12132.9226 5092.6909 246.7519 -113304.6518 1287.8319 3.0926 0.0000 35373.2662 -52691.9434 309.9186 -88065.2096 -52512.8290 310.0893 -12393.8535 29.8165 456449.7076 11.6919 13.8602 SMD 1868800 -23.3267 -4.47527 -12.4032 0 0 -63.0013 PRESSURE: 1868800 -11252.5 68.3351 230.507 68.3351 -11725.5 -118.414 225.061 -103.172 -13401.8 GPRESSURE: 1868800 807.004 -74.1456 250.056 24.4024 732.535 -241.858 65.6246 -51.7252 -1058.21 PRESSAVG: 1868800 769.288 -17.8857 71.4928 -17.8857 352.084 19.9593 70.6175 32.5572 -1165.73 GPRESSAVG: 1868800 756.634 -23.4653 69.4533 -32.6999 347.062 16.4966 67.6443 37.8221 -1171.9 ENERGY: 1868800 6487.2475 12315.6349 5002.1124 240.4984 -113147.1227 1186.7053 4.1708 0.0000 35273.9372 -52636.8163 309.0483 -87910.7535 -52452.5348 309.7479 -12126.6041 160.4426 455746.8730 -14.7843 -22.7348 SMD 1868900 -23.7035 -4.61868 -12.8677 0 0 -30.8023 PRESSURE: 1868900 -10995.6 156.254 388.69 156.254 -12026.3 -94.0996 392.449 -87.9513 -12839.5 GPRESSURE: 1868900 1111.69 268.839 410.049 108.082 357.854 -59.8379 358.584 32.2112 -553.943 PRESSAVG: 1868900 714.488 -8.10546 36.8422 -8.10546 457.099 -51.5508 34.0724 -39.5591 -1166.89 GPRESSAVG: 1868900 713.877 -9.29835 32.8493 -0.655176 457.882 -51.2674 42.2288 -37.2189 -1168.94 ENERGY: 1868900 6447.3349 12211.4439 5037.7774 248.2489 -113058.4072 1216.0083 3.1938 0.0000 35209.0916 -52685.3082 308.4802 -87894.3998 -52506.2024 309.9345 -11953.8073 305.2004 455642.2602 1.5644 0.9382 SMD 1869000 -24.0867 -4.37047 -12.666 0 0 -44.8841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1869000 -11117.1 -3.18704 77.3899 -3.18704 -11693.4 322.873 76.1535 327.954 -13183.1 GPRESSURE: 1869000 695.073 -96.721 36.189 -11.3912 683.838 265.825 36.8821 148.657 -1038.2 PRESSAVG: 1869000 695.026 4.18618 78.6956 4.18618 415.565 81.4656 78.4171 85.4173 -1098.84 GPRESSAVG: 1869000 703.591 13.2617 75.7326 4.09756 414.849 82.0193 65.4959 79.1116 -1107.32 TIMING: 1869000 CPU: 43501, 0.0231086/step Wall: 43501, 0.0231086/step, 26.5171 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1869000 6412.5318 12270.6438 5044.6707 258.8362 -113382.3948 1354.6132 3.4499 0.0000 35441.8351 -52595.8138 310.5193 -88037.6489 -52403.9451 310.7293 -11997.8697 113.5715 455381.2627 3.9177 3.7075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1869000 WRITING COORDINATES TO DCD FILE AT STEP 1869000 WRITING COORDINATES TO RESTART FILE AT STEP 1869000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1869000 FINISHED WRITING RESTART VELOCITIES SMD 1869100 -23.7767 -3.84581 -12.8108 0 0 -34.8923 PRESSURE: 1869100 -11307.7 5.76982 -55.4449 5.76982 -11944.5 -56.482 -47.5295 -51.66 -12711 GPRESSURE: 1869100 532.733 -214.898 -55.5894 -156.926 269.16 -42.0046 21.5072 63.0162 -856.682 PRESSAVG: 1869100 789.79 1.42265 11.4891 1.42265 450.702 -45.5012 15.7204 -44.1465 -1190.22 GPRESSAVG: 1869100 777.833 -0.0319463 4.03079 12.4423 453.622 -43.0449 28.2339 -44.34 -1180.27 ENERGY: 1869100 6421.5900 12163.6041 5012.1345 251.7897 -113311.5103 1353.8911 3.1617 0.0000 35433.6930 -52671.6463 310.4480 -88105.3393 -52487.1938 310.2270 -11987.7311 -18.2628 456410.7318 16.7581 17.0611 SMD 1869200 -23.8388 -3.11804 -12.5783 0 0 -51.1144 PRESSURE: 1869200 -10862.7 -20.9379 73.4188 -20.9379 -11487.3 52.8697 86.3592 67.2876 -13124.3 GPRESSURE: 1869200 940.81 -271.123 20.2123 -111.198 332.048 51.0977 124.419 109.863 -1174.03 PRESSAVG: 1869200 673.538 -84.1533 -47.1601 -84.1533 475.065 6.92249 -38.3958 16.3428 -1158.96 GPRESSAVG: 1869200 685.641 -89.0986 -34.8656 -86.1853 482.632 4.84933 -42.1905 13.3388 -1159.46 ENERGY: 1869200 6395.3470 12312.9110 5018.7088 254.9465 -113189.5813 1240.9384 3.0150 0.0000 35296.4997 -52667.2151 309.2460 -87963.7148 -52480.4976 310.4716 -11824.7705 32.9432 455755.8208 -3.4510 2.9386 SMD 1869300 -23.7506 -3.39593 -12.7292 0 0 -40.6994 PRESSURE: 1869300 -11211.6 189.239 30.9578 189.239 -11404.2 -210.57 24.2217 -192.712 -13442.2 GPRESSURE: 1869300 635.815 88.6256 -63.1063 138.103 543.177 -157.391 124.921 -104.641 -1196.81 PRESSAVG: 1869300 664.776 13.9596 -20.1131 13.9596 476.066 81.7325 -18.7635 98.0372 -1170.06 GPRESSAVG: 1869300 672.052 19.9695 -22.6187 14.2018 472.067 82.7938 -14.5223 100.705 -1170.44 ENERGY: 1869300 6396.4919 12266.5049 5069.1535 266.5881 -113067.9798 1135.6514 2.1743 0.0000 35290.9541 -52640.4616 309.1974 -87931.4156 -52447.0399 311.0121 -12019.3279 -5.9384 455737.2714 -9.7407 -8.7729 SMD 1869400 -23.491 -3.82509 -12.8146 0 0 -34.8392 PRESSURE: 1869400 -11460.1 -207.805 299.187 -207.805 -12489.9 -271.975 290.184 -262.702 -13810.5 GPRESSURE: 1869400 611.208 -115.18 75.2255 -147.494 -54.5301 -329.668 126.354 -313.777 -1371.91 PRESSAVG: 1869400 779.083 -2.52614 16.0536 -2.52614 482.813 16.5644 7.14945 29.9171 -1204.1 GPRESSAVG: 1869400 779.809 3.43093 11.2501 -12.043 482.22 14.4467 7.66668 30.3516 -1200.52 ENERGY: 1869400 6418.5664 12319.0686 5048.3893 237.3850 -113269.6820 1108.1621 2.1330 0.0000 35498.0361 -52637.9417 311.0117 -88135.9778 -52443.8949 310.5591 -12586.8219 -271.7448 455631.7509 19.2662 20.5034 SMD 1869500 -23.744 -3.54802 -12.9822 0 0 -23.2585 PRESSURE: 1869500 -11540.2 65.4676 35.7144 65.4676 -12371.6 195.828 16.7546 203.359 -13697.3 GPRESSURE: 1869500 864.952 168.643 64.9621 -102.42 186.51 -98.3984 -50.7033 -98.6491 -1115.99 PRESSAVG: 1869500 760.101 16.8935 70.522 16.8935 359.386 -65.5713 57.0244 -56.4443 -1184.24 GPRESSAVG: 1869500 751.89 14.8008 70.6696 19.0559 357.819 -74.1727 42.9075 -56.7111 -1179.87 ENERGY: 1869500 6332.6182 12281.0931 5017.9476 262.4723 -113224.5605 1153.6012 2.5392 0.0000 35517.3968 -52656.8921 311.1813 -88174.2889 -52463.6076 309.7650 -12536.3687 -21.5080 455994.0950 -21.5851 -23.3871 SMD 1869600 -23.9828 -3.81121 -12.6737 0 0 -44.7686 PRESSURE: 1869600 -11353 67.4575 325.81 67.4575 -11553.6 -321.697 319.529 -317.421 -13621.9 GPRESSURE: 1869600 957.973 20.4881 140.5 11.1464 581.909 -202.764 336.344 -152.4 -1492.12 PRESSAVG: 1869600 843.489 54.2441 82.9117 54.2441 439.836 12.5341 68.0315 15.396 -1147.63 GPRESSAVG: 1869600 839.893 49.3346 87.7018 55.9301 431.948 18.5257 83.36 4.57288 -1154.84 ENERGY: 1869600 6278.4119 12257.1143 5016.5788 251.5567 -113017.3010 1035.3082 1.1776 0.0000 35480.7688 -52696.3846 310.8604 -88177.1534 -52504.6301 310.0249 -12176.1606 15.9201 455716.1809 45.2318 38.9991 SMD 1869700 -24.3502 -3.99749 -12.8224 0 0 -34.5059 PRESSURE: 1869700 -10641.2 -469.96 505.788 -469.96 -11570.2 -29.7074 490.351 -18.1814 -12789.2 GPRESSURE: 1869700 1177.19 -113.588 522.679 -260.713 450.613 -61.9712 286.187 -95.6126 -811.165 PRESSAVG: 1869700 785.285 101.079 71.2238 101.079 430.744 -96.437 59.632 -87.697 -1320.25 GPRESSAVG: 1869700 787.269 110.158 71.7072 95.8797 427.454 -91.8951 54.2224 -84.0376 -1327.95 ENERGY: 1869700 6355.9734 12355.3566 5060.0425 261.2445 -113235.9202 1269.9017 1.8163 0.0000 35339.0025 -52592.5825 309.6184 -87931.5851 -52404.4862 310.6928 -11666.8849 272.2109 456262.3015 -34.7392 -37.7415 SMD 1869800 -23.9985 -3.61508 -12.6943 0 0 -43.4713 PRESSURE: 1869800 -11271.3 129.52 -39.5866 129.52 -12299.4 146.99 -54.5329 161.749 -13107.7 GPRESSURE: 1869800 620.577 209.207 55.9228 93.39 84.0033 65.9442 -162.612 30.2339 -1278.41 PRESSAVG: 1869800 857.992 101.442 74.297 101.442 378.82 4.7205 58.9115 17.5044 -1146.03 GPRESSAVG: 1869800 851.258 85.1879 67.8883 116.072 382.738 0.126099 54.8172 19.148 -1128.08 ENERGY: 1869800 6491.4535 12340.8643 5019.0460 251.1429 -113299.0678 1179.5079 1.9221 0.0000 35493.4484 -52521.6826 310.9715 -88015.1310 -52334.6538 310.2917 -12226.1085 -191.2771 456069.7664 30.2617 35.3054 SMD 1869900 -23.538 -3.50432 -12.6228 0 0 -48.512 PRESSURE: 1869900 -11550.7 45.4524 -33.3461 45.4524 -11746.2 -126.089 -37.1299 -102.486 -13558.3 GPRESSURE: 1869900 456.772 43.3647 17.5243 66.2326 282.835 -254.078 95.8493 -10.3603 -1534.79 PRESSAVG: 1869900 764.529 9.79796 -40.3592 9.79796 305.974 -53.8394 -52.057 -33.5103 -1106.87 GPRESSAVG: 1869900 769.002 19.6029 -36.2256 -3.07054 309.94 -47.5879 -49.3178 -36.0631 -1111.69 ENERGY: 1869900 6399.3701 12238.9494 5043.8386 268.3170 -112892.4706 1116.6280 3.7076 0.0000 35277.2996 -52544.3604 309.0778 -87821.6599 -52357.1130 310.2820 -12285.0763 -265.0597 457523.9699 -12.1214 -10.9169 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1870000 -23.2685 -3.34838 -12.8506 0 0 -32.7549 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1870000 -11330.7 -29.7896 132.721 -29.7896 -11588.5 -46.4975 124.39 -37.3087 -13492.7 GPRESSURE: 1870000 905.589 47.2736 -8.04985 275.081 651.688 -179.26 263.218 -74.2353 -1264.33 PRESSAVG: 1870000 786.357 4.84807 -18.3832 4.84807 470.174 82.2718 -23.5437 96.817 -1244 GPRESSAVG: 1870000 790.355 6.97011 -16.7775 14.8213 468.615 73.3389 -15.1422 103.391 -1246.38 TIMING: 1870000 CPU: 43524.3, 0.0232975/step Wall: 43524.3, 0.0232975/step, 26.7274 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870000 6395.3812 12378.6215 5050.5621 259.0078 -113338.4127 1405.9541 3.5610 0.0000 35245.7974 -52599.5276 308.8018 -87845.3250 -52415.4217 309.5386 -12137.2981 97.6486 456912.3482 4.1782 4.1983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1870000 WRITING COORDINATES TO DCD FILE AT STEP 1870000 WRITING COORDINATES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART VELOCITIES SMD 1870100 -23.8625 -3.78013 -12.5422 0 0 -54.2469 PRESSURE: 1870100 -10709.7 -270.25 -14.0419 -270.25 -11918.4 -511.398 -15.1212 -498.925 -13212.7 GPRESSURE: 1870100 1150.19 -238.394 -48.1537 -67.9077 449.602 -254.848 1.76087 -214.988 -1211.39 PRESSAVG: 1870100 778.898 -44.525 77.6358 -44.525 358.567 35.0837 73.8965 44.8511 -1141.4 GPRESSAVG: 1870100 785.672 -42.23 70.3715 -44.542 354.263 34.2443 69.2832 41.972 -1139.95 ENERGY: 1870100 6375.4535 12325.6992 5065.2068 269.6780 -113230.5986 1424.3841 3.2939 0.0000 35145.7256 -52621.1576 307.9250 -87766.8832 -52434.4768 309.9013 -11946.9166 129.4664 457659.2844 -1.3100 -0.0056 SMD 1870200 -24.2985 -4.29589 -12.6311 0 0 -48.1396 PRESSURE: 1870200 -11218 -99.9792 262.563 -99.9792 -12073.9 -57.5958 257.017 -46.4975 -13758.6 GPRESSURE: 1870200 900.108 -16.8057 95.6401 -99.5552 393.858 82.0719 39.4542 112.439 -1472.26 PRESSAVG: 1870200 859.385 3.44216 42.1113 3.44216 336.072 17.4195 41.5118 25.6384 -1200.36 GPRESSAVG: 1870200 851.605 -11.2191 39.077 -8.56274 341.831 26.2512 44.9551 25.4314 -1194.5 ENERGY: 1870200 6320.7781 12322.1205 5019.0307 239.1721 -113427.6192 1347.9504 1.8092 0.0000 35519.6455 -52657.1128 311.2010 -88176.7583 -52471.0574 310.0576 -12350.1703 -59.4303 457118.4160 -1.6338 -0.3550 SMD 1870300 -23.6224 -4.14829 -12.5164 0 0 -56.1795 PRESSURE: 1870300 -11633.6 -64.1985 305.294 -64.1985 -11995.3 -259.466 304.52 -240.814 -13754.4 GPRESSURE: 1870300 515.83 -0.78844 175.003 -52.8506 255.987 -43.5345 271.197 37.6444 -1462.21 PRESSAVG: 1870300 846.923 13.5096 44.4698 13.5096 433.753 63.9185 39.3727 79.5588 -1173.79 GPRESSAVG: 1870300 853.07 18.6663 45.3076 19.5316 429.797 65.238 33.9134 79.1848 -1176.84 ENERGY: 1870300 6330.3477 12259.8376 5074.5936 238.8107 -113309.4877 1307.0631 1.8489 0.0000 35426.1100 -52670.8761 310.3815 -88096.9860 -52482.1158 310.4199 -12461.0929 -230.1318 457730.4662 35.6299 35.3430 SMD 1870400 -23.0881 -3.78704 -12.3858 0 0 -65.3213 PRESSURE: 1870400 -11686.5 -52.3929 460.589 -52.3929 -11947.6 -307.434 448.828 -297.511 -14218.7 GPRESSURE: 1870400 403.16 24.9787 435.103 -45.6903 246.343 -26.1442 269.644 105.407 -2117.63 PRESSAVG: 1870400 909.394 27.8874 143.607 27.8874 363.481 -73.2179 135.907 -59.6087 -1257.42 GPRESSAVG: 1870400 901.876 43.212 153.079 23.3993 366.364 -82.2398 136.27 -51.0479 -1268.07 ENERGY: 1870400 6375.5004 12308.5937 5007.7069 241.3676 -113038.3484 926.3911 2.3480 0.0000 35482.2979 -52694.1428 310.8738 -88176.4407 -52503.0257 309.9113 -12617.5913 -489.3743 457258.8216 5.1518 0.0562 SMD 1870500 -23.1246 -3.97565 -12.6981 0 0 -43.6959 PRESSURE: 1870500 -11095.4 493.979 449.604 493.979 -12162.4 -298.735 446.97 -296.806 -13596.5 GPRESSURE: 1870500 803.267 209.075 305.957 291.686 117.25 -211.55 440.745 -110.431 -1430.45 PRESSAVG: 1870500 817.36 102.976 105.594 102.976 378.174 -11.5437 99.1822 -8.17174 -1283.29 GPRESSAVG: 1870500 813.841 99.7495 103.99 111.623 381.213 -6.21981 91.868 -8.4263 -1277.83 ENERGY: 1870500 6442.9870 12422.5197 5053.6199 256.1489 -113333.6318 1266.4497 1.2287 0.0000 35255.6201 -52635.0579 308.8878 -87890.6780 -52452.4980 311.1090 -12284.7879 -169.9794 456983.9673 -29.2523 -27.5917 SMD 1870600 -23.2604 -4.37312 -12.898 0 0 -29.8777 PRESSURE: 1870600 -11051.2 233.159 33.0732 233.159 -11836.5 475.124 40.5154 483.641 -13730 GPRESSURE: 1870600 960.459 177.583 56.6128 204.423 605.834 373.166 71.5978 192.821 -1386.29 PRESSAVG: 1870600 863.194 55.8779 179.382 55.8779 399.147 -33.6096 183.505 -27.2717 -1264.9 GPRESSAVG: 1870600 865.885 48.2521 179.965 56.3345 398.773 -36.2702 179.703 -27.032 -1269.41 ENERGY: 1870600 6385.4425 12260.3827 5068.9845 242.5410 -113011.9084 1219.9671 1.6373 0.0000 35054.1959 -52778.7574 307.1231 -87832.9534 -52595.1006 309.4998 -12205.9293 60.0019 457313.3653 -0.8539 -1.5834 SMD 1870700 -23.5876 -4.45766 -13.0935 0 0 -16.365 PRESSURE: 1870700 -11476.4 303.646 517.239 303.646 -11914.7 -240.664 524.503 -232.172 -13994.1 GPRESSURE: 1870700 622.511 292.923 367.729 388.947 326.39 -21.3444 375.497 -101.141 -1519.74 PRESSAVG: 1870700 809.818 122.46 120.348 122.46 327.086 -162.298 126.366 -152.475 -1190.79 GPRESSAVG: 1870700 806.507 127.492 116.501 120.124 331.441 -155.174 139.843 -163.175 -1185.08 ENERGY: 1870700 6397.6814 12182.9425 5031.5267 256.3411 -113566.8380 1485.0124 1.5073 0.0000 35415.7834 -52796.0433 310.2911 -88211.8267 -52606.4803 309.5877 -12461.7242 -190.2781 456213.8601 -17.9625 -15.7113 SMD 1870800 -23.7177 -4.09288 -12.9955 0 0 -23.2419 PRESSURE: 1870800 -10597.1 324.033 293.972 324.033 -11653.1 -126.423 315.11 -114.055 -12531.4 GPRESSURE: 1870800 1591.09 136.382 100.122 225.186 727.548 -142.304 47.3125 -23.016 -336.844 PRESSAVG: 1870800 738.948 110.202 178.793 110.202 374.1 5.83067 194.352 16.5175 -1064.63 GPRESSAVG: 1870800 745.328 106.803 182.057 112.212 372.858 3.88627 181.934 20.8277 -1066.81 ENERGY: 1870800 6374.4567 12306.3048 5031.8150 253.0418 -113792.1247 1787.1155 1.6364 0.0000 35243.3065 -52794.4481 308.7799 -88037.7546 -52609.3592 309.8482 -11593.8683 660.5978 455950.7206 16.1405 17.1245 SMD 1870900 -23.944 -4.18827 -12.7382 0 0 -41.1839 PRESSURE: 1870900 -11628.4 125.245 338.318 125.245 -12287.6 -127.239 357.922 -117.379 -13533.6 GPRESSURE: 1870900 502.54 69.5413 125.955 173.128 14.9048 -150.082 186.385 -54.5519 -1505.03 PRESSAVG: 1870900 755.166 85.4321 -29.013 85.4321 277.889 -149.978 -6.50614 -137.39 -1120.36 GPRESSAVG: 1870900 762.969 94.6109 -30.8695 67.1489 277.05 -154.595 -6.17825 -134.76 -1123.8 ENERGY: 1870900 6333.1994 12277.4430 5033.7614 251.0196 -113611.4805 1439.9612 1.2146 0.0000 35455.8383 -52819.0430 310.6420 -88274.8812 -52627.5624 309.3827 -12483.2044 -329.1942 457054.4985 -29.1010 -27.9282 SMD 1871000 -24.2057 -4.52651 -12.5771 0 0 -52.4497 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1871000 -11437.7 -50.6801 149.266 -50.6801 -11782.7 -37.5075 156.802 -21.4228 -13361.3 GPRESSURE: 1871000 492.548 115.621 90.0227 113.582 470.868 -271.406 322.57 56.021 -1290.7 PRESSAVG: 1871000 722.237 104.938 133.838 104.938 340.915 -44.0494 146.358 -31.7328 -1102.29 GPRESSAVG: 1871000 717.956 100.225 139.817 124.404 332.879 -33.384 157.695 -43.2594 -1089.23 TIMING: 1871000 CPU: 43547.5, 0.0231899/step Wall: 43547.5, 0.0231899/step, 26.5976 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1871000 6339.1732 12282.7120 5077.2598 255.7068 -113203.5148 1153.2535 1.5647 0.0000 35268.9388 -52824.9061 309.0045 -88093.8449 -52638.5093 309.6391 -12193.8841 -109.0938 456611.0550 -13.0469 -12.7976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1871000 WRITING COORDINATES TO DCD FILE AT STEP 1871000 WRITING COORDINATES TO RESTART FILE AT STEP 1871000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1871000 FINISHED WRITING RESTART VELOCITIES SMD 1871100 -24.2855 -4.65995 -12.7729 0 0 -38.9164 PRESSURE: 1871100 -11983 -167.5 -52.1744 -167.5 -11920.7 -531.675 -50.5867 -511.361 -13267.9 GPRESSURE: 1871100 273.717 -19.4532 227.509 71.4855 213.957 -516.502 -0.328748 -205.089 -1300.98 PRESSAVG: 1871100 870.05 54.8548 -18.7134 54.8548 366.225 -62.1183 -15.2433 -45.1705 -1071.33 GPRESSAVG: 1871100 869.02 49.348 -19.3363 47.4755 365.751 -67.4318 -18.8067 -38.5015 -1084.35 ENERGY: 1871100 6350.1273 12296.4666 5065.4225 259.8763 -113419.0110 1224.9490 2.8806 0.0000 35379.4939 -52839.7948 309.9731 -88219.2886 -52645.3827 309.4341 -12390.5643 -271.1037 456373.9733 54.9822 50.1414 SMD 1871200 -23.6442 -4.77295 -12.8541 0 0 -33.3443 PRESSURE: 1871200 -11466.4 81.7096 266.492 81.7096 -11692.2 -544.195 270.984 -519.912 -12812.1 GPRESSURE: 1871200 723.708 -38.8065 200.792 -82.6891 645.269 -468.496 170.252 -340.658 -919.159 PRESSAVG: 1871200 666.024 75.4309 44.5143 75.4309 430.551 -182.131 46.4599 -160.693 -1172.6 GPRESSAVG: 1871200 669.458 72.2915 44.2719 69.3729 433.24 -181.005 43.288 -153.395 -1179.64 ENERGY: 1871200 6359.4626 12410.6134 5035.3452 258.4239 -113360.0718 1158.3510 2.4918 0.0000 35210.9295 -52924.4543 308.4963 -88135.3838 -52744.6360 309.5480 -11990.2477 149.9393 455258.4883 -25.3418 -25.6488 SMD 1871300 -23.2457 -4.66081 -13.1477 0 0 -13.0165 PRESSURE: 1871300 -11575.7 -215.372 65.6886 -215.372 -12116.4 -61.6119 63.9531 -38.6804 -13075.5 GPRESSURE: 1871300 824.319 -168.399 21.9986 -201.059 324.904 -251.725 210.739 -35.5999 -1025.06 PRESSAVG: 1871300 760.499 -103.073 31.6299 -103.073 421.34 -232.48 35.5013 -209.482 -1108.05 GPRESSAVG: 1871300 757.563 -94.5769 33.5286 -94.0185 426.142 -235.734 26.892 -211.661 -1104.01 ENERGY: 1871300 6387.3846 12184.9830 5066.1718 252.3891 -113698.1352 1459.8676 4.1861 0.0000 35456.9704 -52886.1826 310.6519 -88343.1529 -52697.7187 309.2536 -12255.8652 41.3878 454973.4390 24.5956 26.5639 SMD 1871400 -23.4765 -4.26365 -12.9687 0 0 -25.5167 PRESSURE: 1871400 -11756 477.22 179.752 477.22 -11666.9 -247.231 171.52 -229.827 -12863.1 GPRESSURE: 1871400 419.09 77.9953 157.919 230.219 462.307 -161.847 191.283 -131.195 -1065.98 PRESSAVG: 1871400 791.874 47.1686 110.173 47.1686 345.101 -228.701 102.44 -207.951 -1090.78 GPRESSAVG: 1871400 794.39 36.7097 92.3627 46.654 340.403 -237.655 118.086 -199.047 -1088.49 ENERGY: 1871400 6351.6018 12275.5242 5036.7961 237.0104 -113411.9545 1237.9388 2.1496 0.0000 35400.1346 -52870.7990 310.1540 -88270.9336 -52681.1778 309.6027 -12095.3004 -61.5268 455162.8365 15.3999 15.4359 SMD 1871500 -23.5247 -4.52118 -12.6729 0 0 -46.1434 PRESSURE: 1871500 -11769.1 172.734 -192.91 172.734 -11998.1 127.406 -207.316 139.568 -12648.6 GPRESSURE: 1871500 717.782 211.182 -152.84 132.264 677.478 89.8328 -57.9883 176.906 -650.38 PRESSAVG: 1871500 788.536 68.8247 120.131 68.8247 370.798 -80.4023 110.165 -69.0474 -1122.28 GPRESSAVG: 1871500 782.462 75.8468 138.282 74.3839 385.689 -78.8101 105.541 -68.5778 -1114.23 ENERGY: 1871500 6407.3346 12248.2468 5067.8088 263.5922 -113596.3225 1420.8867 2.9690 0.0000 35358.1576 -52827.3268 309.7862 -88185.4844 -52639.8327 310.3190 -12138.5851 248.2935 455598.0869 12.3497 17.9745 SMD 1871600 -23.5888 -4.3416 -12.6104 0 0 -50.5518 PRESSURE: 1871600 -11426.2 20.1065 483.038 20.1065 -11561.9 -107.589 474.162 -87.5909 -12702.4 GPRESSURE: 1871600 814.748 -72.0785 400.105 -104.895 535.856 -101.224 220.998 35.2597 -902.718 PRESSAVG: 1871600 712.189 37.1084 71.7568 37.1084 263.423 -91.4976 58.3596 -75.9798 -983.881 GPRESSAVG: 1871600 713.311 32.1345 62.9776 37.1849 253.89 -88.8397 53.3397 -88.2296 -989.082 ENERGY: 1871600 6344.4886 12415.9189 5051.5824 254.0940 -113224.0853 1199.4859 2.2998 0.0000 35226.0112 -52730.2045 308.6284 -87956.2156 -52542.9438 310.5636 -11896.8348 149.2956 456434.9014 -2.7566 -7.2936 SMD 1871700 -23.8124 -4.42322 -12.5667 0 0 -53.6602 PRESSURE: 1871700 -11629.2 219.869 -133.781 219.869 -11661 -226.061 -146.66 -202.144 -12845.8 GPRESSURE: 1871700 632.384 181.34 40.6528 133.83 497.038 -55.0353 196.458 -63.831 -861.985 PRESSAVG: 1871700 748.142 44.7737 50.0647 44.7737 350.889 -70.5639 42.0454 -46.7468 -1047.73 GPRESSAVG: 1871700 752.965 52.5674 56.6518 38.5823 346.001 -73.6989 48.49 -36.9239 -1045.33 ENERGY: 1871700 6489.8992 12344.8896 5096.0443 230.2583 -113647.0296 1396.8538 3.5024 0.0000 35274.3160 -52811.2660 309.0516 -88085.5820 -52626.4189 309.5185 -12045.3119 89.1457 455881.9308 17.0998 17.8780 SMD 1871800 -23.8238 -4.84478 -12.7758 0 0 -39.203 PRESSURE: 1871800 -11805.6 -0.00621385 244.136 -0.00621372 -12405.1 -102.159 238.13 -90.9176 -13250.1 GPRESSURE: 1871800 370.647 16.6703 262.454 136.64 247.785 42.4731 176.83 -4.86425 -1030.93 PRESSAVG: 1871800 687.776 82.3985 83.1128 82.3985 351.909 -61.7567 72.8513 -40.993 -935.038 GPRESSAVG: 1871800 677.483 76.7423 74.9012 75.5765 361.48 -56.7103 65.599 -49.6348 -934.554 ENERGY: 1871800 6401.5949 12384.1526 5048.0469 254.0015 -113617.6335 1354.3725 1.7466 0.0000 35348.8110 -52824.9075 309.7043 -88173.7185 -52630.4361 310.7314 -12486.8945 -137.4976 455651.9674 34.8824 34.8030 SMD 1871900 -24.0822 -4.94891 -13.0661 0 0 -19.0964 PRESSURE: 1871900 -11445.2 187.378 407.726 187.378 -11803.6 65.2963 409.285 74.4327 -13368.4 GPRESSURE: 1871900 718.628 -126.35 257.415 47.5856 540.555 253.966 240.714 239.299 -1215.7 PRESSAVG: 1871900 626.397 9.87784 114.211 9.87784 523.226 -78.5835 111.476 -72.1716 -1190.61 GPRESSAVG: 1871900 629.454 1.24666 124.085 14.3683 513.767 -75.6795 108.727 -84.5206 -1189.23 ENERGY: 1871900 6477.5901 12240.6779 5053.3447 238.4477 -113359.5780 1305.0896 1.0483 0.0000 35146.4064 -52896.9733 307.9310 -88043.3797 -52713.8952 309.9872 -12205.7100 14.4937 456524.8299 -13.6638 -15.3376 SMD 1872000 -24.2425 -4.76976 -13.386 0 -0 3.05973 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1872000 -11610.6 100.295 -11.1333 100.295 -12242.1 -458.221 -17.514 -444.451 -14141.4 GPRESSURE: 1872000 485.105 -128.945 95.6488 -135.082 54.7408 -341.752 -110.213 -285.967 -1855.19 PRESSAVG: 1872000 749.851 -50.6245 60.7927 -50.6245 338.032 -39.851 59.7996 -29.5621 -1100.1 GPRESSAVG: 1872000 746.17 -41.9442 64.2111 -48.128 340.915 -46.5493 74.3922 -15.3427 -1104.02 TIMING: 1872000 CPU: 43570.9, 0.023384/step Wall: 43570.9, 0.023384/step, 26.8137 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1872000 6462.5987 12273.0549 5012.0829 261.2857 -113544.6839 1380.0562 2.0555 0.0000 35281.4229 -52872.1271 309.1139 -88153.5500 -52690.8512 308.8652 -12664.6661 -438.4479 455994.5365 -4.0718 -5.6440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1872000 WRITING COORDINATES TO DCD FILE AT STEP 1872000 WRITING COORDINATES TO RESTART FILE AT STEP 1872000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1872000 FINISHED WRITING RESTART VELOCITIES SMD 1872100 -23.9762 -4.41252 -13.048 0 0 -20.4976 PRESSURE: 1872100 -11035.5 -158.818 78.6003 -158.818 -11340.7 220.585 79.9521 246.027 -13186.2 GPRESSURE: 1872100 1129.25 -74.1746 171.366 -18.6816 948.542 259.482 71.9703 9.05961 -828.42 PRESSAVG: 1872100 810.979 -13.8468 125.498 -13.8468 367.418 21.6333 125.601 42.3617 -1174.48 GPRESSAVG: 1872100 816.16 -9.08561 122.838 -15.7575 368.014 27.1766 120.074 36.4095 -1173.29 ENERGY: 1872100 6362.1497 12292.6858 5048.4684 267.8033 -113493.7832 1473.6138 3.1474 0.0000 35206.7899 -52839.1248 308.4600 -88045.9147 -52651.8282 309.2079 -11854.1237 416.4555 456579.8967 1.3059 3.6284 SMD 1872200 -23.9745 -3.74351 -13.2111 0 0 -9.23485 PRESSURE: 1872200 -11345.3 24.6678 -69.2728 24.6678 -12197.4 85.2995 -63.47 95.5578 -13350.3 GPRESSURE: 1872200 517.406 106.327 -58.9022 93.5728 -48.0898 45.1773 -265.23 65.4908 -1297.66 PRESSAVG: 1872200 743.569 27.1789 78.0425 27.1789 304.68 62.167 84.3529 81.2226 -1099.51 GPRESSAVG: 1872200 734.487 32.9054 74.468 17.9316 300.089 59.8193 83.2513 83.9579 -1099.47 ENERGY: 1872200 6421.4644 12319.7714 5082.5105 248.0348 -113189.1145 1143.7639 2.1193 0.0000 35082.0124 -52889.4378 307.3668 -87971.4502 -52700.3871 308.7766 -12297.6539 -276.1132 456828.0697 -17.0859 -21.6322 LDB: ============= START OF LOAD BALANCING ============== 43619.9 LDB: ============== END OF LOAD BALANCING =============== 43619.9 SMD 1872300 -23.9325 -3.45937 -13.0084 0 0 -23.3834 PRESSURE: 1872300 -10825.4 -139.19 145.333 -139.19 -11675.1 125.785 145.999 139.542 -13102.9 GPRESSURE: 1872300 919.381 120.037 -23.1873 54.3424 462.539 -25.5594 71.068 110.702 -935.234 PRESSAVG: 1872300 730.728 -29.9032 61.3458 -29.9032 325.173 2.98245 63.3295 11.7305 -1127.84 GPRESSAVG: 1872300 732.732 -45.7625 60.8726 -16.6742 327.515 -2.84309 58.3054 14.1593 -1124.94 ENERGY: 1872300 6399.7272 12168.1642 5132.4673 260.1662 -113704.0767 1471.8958 1.4650 0.0000 35367.9619 -52902.2292 309.8721 -88270.1910 -52717.3677 309.3651 -11867.8140 148.8953 456315.8077 -23.9795 -21.5634 LDB: ============= START OF LOAD BALANCING ============== 43622.3 LDB: TIME 43622.3 LOAD: AVG 1.54671 MAX 1.60726 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26202 LDB: TIME 43622.3 LOAD: AVG 1.54671 MAX 1.60726 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26202 LDB: ============== END OF LOAD BALANCING =============== 43622.3 SMD 1872400 -23.7254 -3.80966 -13.1702 0 0 -12.2117 PRESSURE: 1872400 -10790.6 -208.143 2.94031 -208.143 -11430.3 259.805 -0.361247 277.651 -12785.5 GPRESSURE: 1872400 986.61 -6.62581 21.178 189.749 672.049 121.539 66.6301 172.698 -580.561 PRESSAVG: 1872400 709.366 -33.9848 106.449 -33.9848 344.16 9.44423 105 22.8305 -1107.52 GPRESSAVG: 1872400 715.943 -33.0825 107.489 -30.2746 348.274 27.2847 106.8 20.3012 -1106.97 ENERGY: 1872400 6425.0242 12417.2974 5140.9654 251.3935 -113718.0509 1498.8538 2.2911 0.0000 35032.0338 -52950.1916 306.9289 -87982.2254 -52762.4722 309.5209 -11668.7696 359.3659 456241.2780 -17.9981 -14.2496 SMD 1872500 -23.4479 -4.02884 -13.6195 0 -0 18.9313 PRESSURE: 1872500 -11535.9 -33.739 -324.533 -33.739 -12195.7 -107.083 -327.352 -97.5145 -13119.4 GPRESSURE: 1872500 670.268 -17.6255 -369.263 -72.8503 197.755 -209.241 -253.269 -173.888 -826.349 PRESSAVG: 1872500 770.581 51.4284 59.4766 51.4284 308.552 58.683 59.509 70.8247 -1070.57 GPRESSAVG: 1872500 767.251 58.2054 50.1953 37.3411 300.493 46.8285 63.8898 71.9401 -1066.24 ENERGY: 1872500 6477.7194 12174.1824 5090.6507 237.0088 -113376.0783 1249.4652 2.4635 0.0000 35198.9595 -52945.6288 308.3914 -88144.5883 -52759.5373 308.9536 -12283.6849 13.8911 456302.4984 2.8557 0.5016 SMD 1872600 -23.6827 -4.07761 -13.6947 0 -0 24.0853 PRESSURE: 1872600 -11376 -1.02079 251.053 -1.02079 -11599.5 299.954 251.209 298.28 -12998.3 GPRESSURE: 1872600 891.588 52.769 133.247 211.742 531.564 59.3795 -10.9619 36.9561 -618.681 PRESSAVG: 1872600 665.135 5.48139 103.862 5.48139 400.531 1.81036 100.127 8.53408 -1099.43 GPRESSAVG: 1872600 666.853 7.67335 107.687 16.2855 406.294 -5.0139 90.8369 15.596 -1104.68 ENERGY: 1872600 6422.5088 12251.5299 5034.2288 223.5211 -113535.7487 1386.6144 1.8639 0.0000 35192.8416 -53022.6402 308.3378 -88215.4818 -52839.3474 309.1463 -11991.2625 268.1570 456408.4368 -11.2536 -10.5115 SMD 1872700 -23.8545 -4.19904 -13.7497 0 -0 27.8371 PRESSURE: 1872700 -12103.2 79.0726 52.4901 79.0726 -11436.3 -4.15945 57.8273 0.169377 -13291.8 GPRESSURE: 1872700 606.094 36.2784 88.0908 -74.3186 771.181 -112.89 -136.912 -135.97 -1123.53 PRESSAVG: 1872700 642.65 34.0291 7.03095 34.0291 399.589 52.1914 9.17322 53.729 -1057.65 GPRESSAVG: 1872700 649.624 24.3421 19.8228 32.0775 398.245 59.3837 20.4379 48.3339 -1059.89 ENERGY: 1872700 6414.7374 12365.8740 5065.3143 217.7203 -113889.0289 1480.1115 0.9464 0.0000 35332.6242 -53011.7008 309.5625 -88344.3250 -52826.2528 309.5032 -12277.0998 84.5832 455008.7320 -5.1356 -4.0084 SMD 1872800 -23.9178 -4.22016 -13.3079 0 0 -2.92823 PRESSURE: 1872800 -12079.6 267.08 366.617 267.08 -11864.4 -43.8274 360.402 -38.3145 -13603.7 GPRESSURE: 1872800 501.096 216.644 224.791 94.3858 350.035 -36.97 42.8476 -28.3718 -1308.08 PRESSAVG: 1872800 741.812 85.4151 9.64192 85.4151 410.115 73.4732 11.3173 79.1759 -1112.47 GPRESSAVG: 1872800 744.152 96.5329 -2.56684 83.2805 399.982 65.6113 2.70236 76.7931 -1110.63 ENERGY: 1872800 6388.0636 12369.9816 5032.1846 248.4328 -113433.0284 1152.5597 1.2492 0.0000 35256.8091 -52983.7479 308.8982 -88240.5570 -52792.1506 309.3444 -12515.9111 -152.3160 454757.5873 13.1534 11.1673 SMD 1872900 -23.7877 -4.29131 -12.6843 0 0 -46.3203 PRESSURE: 1872900 -12187.4 -24.2488 476.955 -24.2488 -12613.8 137.377 476.185 143.497 -13507.9 GPRESSURE: 1872900 450.522 39.0684 271.494 155.714 -464.163 68.1355 235.395 -9.58955 -1354.71 PRESSAVG: 1872900 822.537 86.7814 -11.7947 86.7814 313.337 32.6757 -14.0693 40.1962 -1125.9 GPRESSAVG: 1872900 819.963 83.7384 -1.03292 88.1828 311.62 42.2752 -15.1713 40.5139 -1124.97 ENERGY: 1872900 6396.5608 12330.8848 5056.4864 269.2089 -113368.3683 1120.4136 0.6171 0.0000 35182.0362 -53012.1605 308.2431 -88194.1967 -52820.5519 309.3461 -12769.7152 -456.1185 455848.3571 3.3248 2.2035 SMD 1873000 -23.4718 -4.31291 -12.7708 0 0 -40.3779 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1873000 -10930.3 225.013 357.252 225.013 -11761 104.635 352.858 108.691 -12444.1 GPRESSURE: 1873000 1328.68 -14.2451 134.602 55.5297 262.098 -94.3976 232.274 55.4617 -592.033 PRESSAVG: 1873000 754.519 123.954 9.02235 123.954 316.255 72.853 6.14589 76.9052 -1071.42 GPRESSAVG: 1873000 748.182 124.348 3.09002 125.183 324.913 64.4219 16.7749 75.2799 -1076.59 TIMING: 1873000 CPU: 43594.2, 0.023315/step Wall: 43594.2, 0.023315/step, 26.728 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1873000 6350.3718 12390.7683 5011.2860 234.6665 -113793.3242 1515.1977 0.3739 0.0000 35304.2399 -52986.4202 309.3138 -88290.6601 -52799.8526 309.4759 -11711.8283 332.9150 455010.6494 -0.2157 -1.1642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1873000 WRITING COORDINATES TO DCD FILE AT STEP 1873000 WRITING COORDINATES TO RESTART FILE AT STEP 1873000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1873000 FINISHED WRITING RESTART VELOCITIES SMD 1873100 -22.7995 -4.33403 -13.2772 0 0 -5.26557 PRESSURE: 1873100 -11421.1 729.699 47.7811 729.699 -11646 63.8046 38.9339 74.9664 -13429.7 GPRESSURE: 1873100 757.31 323.287 30.9836 283.56 164.099 176.677 -78.8882 222.181 -1307.14 PRESSAVG: 1873100 740.647 188.559 -127.707 188.559 305.746 116.442 -132.398 123.548 -959.616 GPRESSAVG: 1873100 739.808 190.048 -127.588 187.588 305.969 123.992 -126.374 123.622 -955.324 ENERGY: 1873100 6415.8033 12342.0885 5031.5918 225.1058 -113458.6695 1175.0719 1.3755 0.0000 35271.2580 -52996.3746 309.0248 -88267.6327 -52819.2270 309.2788 -12165.5918 -128.5772 456532.2777 28.9257 30.1510 SMD 1873200 -23.0645 -4.46788 -13.6046 0 -0 17.4129 PRESSURE: 1873200 -11238.6 469.154 128.594 469.154 -11987.3 13.1935 122.583 23.1789 -13288.8 GPRESSURE: 1873200 1182.52 366.765 147.593 285.107 450.76 -44.5441 262.218 -134.545 -1031.8 PRESSAVG: 1873200 801.896 175.918 -31.4191 175.918 280.106 7.52156 -38.5542 18.9502 -1074.02 GPRESSAVG: 1873200 810.432 159.332 -33.4903 178.41 287.896 -0.108443 -54.2216 28.2132 -1077.74 ENERGY: 1873200 6447.3259 12208.3843 5054.6798 251.4093 -113650.6747 1474.3810 1.5729 0.0000 35227.2775 -52985.6440 308.6395 -88212.9214 -52801.5614 309.1819 -12171.5885 200.4955 455825.2510 2.6612 6.8613 SMD 1873300 -23.7904 -4.3478 -13.4133 0 -0 4.04935 PRESSURE: 1873300 -11361.1 302.951 -259.437 302.951 -11908.7 52.2291 -250.517 60.0773 -13236.3 GPRESSURE: 1873300 702.488 47.7755 -103.294 174.589 398.95 -41.2444 132.808 -74.4927 -1210.87 PRESSAVG: 1873300 784.589 -11.2626 -18.8003 -11.2626 301.965 42.2087 -16.4566 49.9908 -1024.82 GPRESSAVG: 1873300 776.705 6.68661 -20.2209 -17.5688 302.536 49.3136 -7.79898 43.2027 -1030.58 ENERGY: 1873300 6407.8739 12348.7084 5089.6517 236.1749 -113384.0244 1141.2156 3.6576 0.0000 35275.2012 -52881.5411 309.0594 -88156.7423 -52695.3065 309.3357 -12168.6807 -36.4784 456825.4986 20.5768 16.2204 SMD 1873400 -23.8779 -4.13712 -13.3445 0 0 -0.802039 PRESSURE: 1873400 -11968.4 136.739 -329.71 136.739 -12091.7 -16.7927 -330.523 -7.49048 -13669.1 GPRESSURE: 1873400 417.045 -26.108 -192.18 -14.0632 256.47 -254.763 -131.433 -125.628 -1549.52 PRESSAVG: 1873400 730.055 6.34086 -40.6683 6.34086 266.078 -70.8855 -34.535 -59.1131 -1079.88 GPRESSAVG: 1873400 734.113 4.93433 -33.0407 9.52216 263.831 -76.926 -31.8843 -55.6236 -1079.13 ENERGY: 1873400 6487.0003 12182.2416 5114.6706 236.4893 -113412.6659 1154.6096 2.9168 0.0000 35339.6710 -52895.0667 309.6242 -88234.7377 -52707.5152 309.7364 -12576.4069 -292.0030 455639.7913 -27.9151 -27.0634 SMD 1873500 -23.6913 -3.94259 -12.9176 0 0 -30.5302 PRESSURE: 1873500 -11761.9 -38.5547 1.06216 -38.5547 -11906.2 84.2521 -7.46628 78.5089 -12634.2 GPRESSURE: 1873500 775.79 106.601 -23.9846 9.10704 442.566 6.36406 106.924 -100.797 -564.888 PRESSAVG: 1873500 737.074 112.729 -69.1477 112.729 315.9 113.346 -74.4101 114.489 -988.011 GPRESSAVG: 1873500 746.689 111.913 -75.5376 105.468 318.531 118.832 -80.0617 117.974 -988.795 ENERGY: 1873500 6409.5720 12374.7965 5069.9251 254.4999 -113694.5811 1279.0718 2.8946 0.0000 35284.9824 -53018.8387 309.1451 -88303.8211 -52834.5993 309.8499 -12100.7824 217.8225 454328.5427 21.6541 25.4752 SMD 1873600 -23.7231 -3.7661 -12.7293 0 0 -43.6794 PRESSURE: 1873600 -11572.8 -145.916 -264.203 -145.916 -12283.2 41.3118 -271.277 29.298 -13063 GPRESSURE: 1873600 628.052 -211.436 -204.172 99.9917 54.1934 -93.5603 -65.3681 -229.773 -1186.2 PRESSAVG: 1873600 792.396 -36.9016 -53.1287 -36.9016 254.793 -100.249 -59.8023 -106.84 -1026.09 GPRESSAVG: 1873600 778.362 -45.2623 -58.0176 -27.9027 243.616 -97.0367 -56.7394 -106.23 -1020.89 ENERGY: 1873600 6510.4877 12262.7059 5043.5340 259.0440 -113619.2840 1325.6518 2.0415 0.0000 35157.4159 -53058.4032 308.0274 -88215.8191 -52874.3786 309.3343 -12306.3199 -167.9847 454198.8285 7.0347 0.3624 SMD 1873700 -23.6815 -3.68682 -12.729 0 0 -43.7716 PRESSURE: 1873700 -11309.1 -260.246 -40.5438 -260.246 -12137.1 59.899 -30.7956 52.3211 -12869.3 GPRESSURE: 1873700 825.056 166.762 56.5799 -178.715 300.377 27.2129 194.193 -41.6297 -896.785 PRESSAVG: 1873700 829.428 31.4232 -19.0161 31.4232 194.115 -1.26912 -17.8778 -10.9216 -979.201 GPRESSAVG: 1873700 837.811 42.373 -16.7135 32.3746 198.665 -6.39213 -26.8901 -10.508 -983.961 ENERGY: 1873700 6420.0970 12389.5549 5070.4784 240.4016 -113568.6636 1213.1170 0.8716 0.0000 35151.8406 -53082.3025 307.9786 -88234.1431 -52895.3421 309.2523 -12105.1926 76.2160 455520.7091 14.7805 17.5053 SMD 1873800 -23.807 -3.63038 -12.9296 0 0 -29.902 PRESSURE: 1873800 -11042.4 -74.292 -209.483 -74.292 -11738.3 -64.4172 -207.035 -66.5655 -12439.9 GPRESSURE: 1873800 1066.2 57.6803 -82.593 -204.978 521.37 149.494 -113.834 99.7637 -620.794 PRESSAVG: 1873800 724.518 -41.952 -57.1443 -41.952 274.535 14.9008 -48.2634 10.5514 -860.567 GPRESSAVG: 1873800 722.085 -45.0223 -49.2808 -45.0954 273.602 18.9255 -44.63 5.69241 -861.757 ENERGY: 1873800 6249.3955 12360.5758 5021.1998 236.3535 -113592.6254 1234.7356 0.9040 0.0000 35375.9686 -53113.4926 309.9422 -88489.4612 -52921.5643 309.6063 -11740.2004 322.2586 455022.3608 46.1623 44.6432 SMD 1873900 -24.393 -3.71199 -12.8952 0 0 -32.3634 PRESSURE: 1873900 -11947.5 -81.1641 -72.9709 -81.1641 -12576.4 316.697 -80.2594 326.708 -13153.9 GPRESSURE: 1873900 221.075 77.3507 -113.011 -228.684 -294.262 326.041 -217.863 82.9575 -1381.84 PRESSAVG: 1873900 784.519 -66.8578 -37.047 -66.8578 164.123 -14.3112 -37.9245 -13.9086 -990.703 GPRESSAVG: 1873900 783.425 -69.6214 -43.7795 -72.5884 169.728 -22.0464 -35.3939 -14.0685 -996.641 ENERGY: 1873900 6335.3396 12340.2737 5003.7950 252.9841 -113591.1335 1118.3245 1.0617 0.0000 35462.5871 -53076.7678 310.7011 -88539.3549 -52884.4373 309.2619 -12559.2647 -485.0096 454898.0985 -14.0203 -14.4959 SMD 1874000 -24.6895 -3.82914 -12.9539 0 0 -28.3514 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1874000 -11236.6 20.6492 -135.773 20.6492 -11833.4 -91.142 -135.589 -80.8559 -12483.8 GPRESSURE: 1874000 924.014 39.3082 -120.103 17.037 439.433 87.89 -70.1702 -116.742 -386.902 PRESSAVG: 1874000 787.209 60.0155 -16.427 60.0155 266.15 38.2222 -22.4961 51.7278 -1046.96 GPRESSAVG: 1874000 783.972 59.8059 -9.96528 61.681 268.897 44.9792 -25.5716 43.0479 -1037.41 TIMING: 1874000 CPU: 43617.4, 0.0232468/step Wall: 43617.4, 0.0232468/step, 26.6435 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1874000 6316.0453 12366.5329 5022.5480 246.3110 -113771.9430 1398.3920 1.9316 0.0000 35319.3663 -53100.8160 309.4463 -88420.1823 -52907.9363 309.4857 -11851.2676 325.5149 454730.3937 2.1320 5.1516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1874000 WRITING COORDINATES TO DCD FILE AT STEP 1874000 WRITING COORDINATES TO RESTART FILE AT STEP 1874000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1874000 FINISHED WRITING RESTART VELOCITIES SMD 1874100 -24.4768 -3.70026 -13.0817 0 0 -19.541 PRESSURE: 1874100 -11378.8 63.2443 -131.316 63.2443 -11901.9 -346.009 -122.763 -333.419 -13837.2 GPRESSURE: 1874100 604.018 89.4093 49.0801 108.896 592.049 -146.548 130.986 -173.128 -1682.12 PRESSAVG: 1874100 838.271 -10.8627 -0.0665223 -10.8627 214.999 -93.8509 4.03418 -82.8331 -985.94 GPRESSAVG: 1874100 833.587 -27.3659 -8.55444 -4.2274 214.435 -94.084 11.7056 -75.1853 -989.371 ENERGY: 1874100 6362.1518 12466.6441 5089.0809 264.6871 -113515.2709 1248.1030 1.3108 0.0000 35042.4615 -53040.8317 307.0203 -88083.2932 -52847.1544 308.4626 -12372.6041 -162.0175 455755.5875 22.4434 19.5504 SMD 1874200 -24.014 -3.38678 -13.6688 0 -0 21.1772 PRESSURE: 1874200 -11514.1 34.9114 -202.663 34.9114 -12530.7 -186.602 -216.618 -173.408 -13300.7 GPRESSURE: 1874200 540.753 71.0397 113.317 -7.09214 303.985 -50.0119 -0.301012 -65.4954 -1069.05 PRESSAVG: 1874200 772.017 -10.5824 -16.3438 -10.5824 237.066 -10.2117 -20.5412 6.90435 -1062.63 GPRESSAVG: 1874200 775.32 12.4098 -16.823 -22.6147 243.598 -9.0534 -19.1868 12.0195 -1066.43 ENERGY: 1874200 6506.1061 12219.3346 5028.2975 244.1468 -113664.5455 1268.2050 1.3778 0.0000 35360.1649 -53036.9128 309.8038 -88397.0777 -52844.6016 308.8711 -12448.4962 -74.7714 456452.4386 -17.8492 -15.8376 SMD 1874300 -23.383 -3.3801 -14.0191 0 -0 45.4435 PRESSURE: 1874300 -11431.5 301.071 80.5732 301.071 -12345.2 -246.642 69.4068 -238.666 -13210.7 GPRESSURE: 1874300 645.997 325.985 99.9181 310.487 114.835 -12.8088 84.0297 -102.315 -1124.05 PRESSAVG: 1874300 731.389 34.0011 2.36444 34.0011 299.221 -117.461 -9.71416 -106.559 -981.93 GPRESSAVG: 1874300 736.856 28.243 1.33435 39.1039 288.134 -118.882 -14.6732 -109.612 -973.56 ENERGY: 1874300 6440.8867 12371.1640 4993.4460 254.1340 -113635.5115 1323.9122 1.0066 0.0000 35225.1638 -53025.7984 308.6210 -88250.9622 -52838.7016 310.0409 -12329.1409 -121.0725 456141.3141 16.2269 17.1432 SMD 1874400 -23.4021 -3.24095 -13.788 0 -0 29.3195 PRESSURE: 1874400 -11380.6 277.329 260.692 277.329 -11958.3 -84.8363 246.451 -71.0567 -12964.8 GPRESSURE: 1874400 652.428 113.552 175.846 66.6727 454.612 102.763 204.647 149.609 -939.065 PRESSAVG: 1874400 805.124 40.3619 34.1444 40.3619 164.321 -31.2531 22.5514 -23.0403 -1019.83 GPRESSAVG: 1874400 798.971 33.1231 39.3865 38.7852 173.593 -33.5705 14.1095 -22.8387 -1022.39 ENERGY: 1874400 6519.0668 12436.1639 5053.8377 241.9352 -114021.0663 1610.1489 1.4628 0.0000 35213.2775 -52945.1736 308.5168 -88158.4511 -52762.1415 309.8966 -12101.2535 55.9917 455122.9977 -16.7946 -16.6099 SMD 1874500 -23.8108 -3.15045 -13.6101 0 -0 16.8894 PRESSURE: 1874500 -10935.7 306.911 207.093 306.911 -12193.5 -432.202 180.454 -424.357 -12394.7 GPRESSURE: 1874500 1235.09 257.624 58.1311 -20.8601 471.751 -154.24 35.357 25.2229 -457.295 PRESSAVG: 1874500 723.94 50.1214 -80.907 50.1214 305.513 -85.0671 -100.148 -76.811 -931.424 GPRESSAVG: 1874500 724.023 60.5234 -83.0571 50.6135 295.694 -75.8446 -92.5623 -80.7715 -936.18 ENERGY: 1874500 6360.4100 12291.9942 5075.2294 254.9239 -113690.6101 1368.2191 1.3378 0.0000 35359.6326 -52978.8632 309.7991 -88338.4958 -52795.4598 309.7229 -11841.2851 416.5144 455130.5841 32.6764 27.8456 SMD 1874600 -24.1638 -3.12052 -13.6469 0 -0 19.3786 PRESSURE: 1874600 -11755.9 164.355 200.163 164.355 -12347.3 -321.821 170.583 -304.067 -12618.6 GPRESSURE: 1874600 415.054 -135.184 79.8696 10.6 241.237 -235.062 85.1331 -201.035 -796.237 PRESSAVG: 1874600 790.051 30.5144 68.3438 30.5144 234.287 -89.406 36.527 -75.8366 -991.268 GPRESSAVG: 1874600 795.059 16.4628 74.1263 37.5473 240.046 -93.5981 36.8722 -74.0557 -993.244 ENERGY: 1874600 6409.2854 12334.8133 4999.0238 262.4756 -113704.6910 1414.2729 2.1194 0.0000 35399.8653 -52882.8353 310.1516 -88282.7005 -52698.6722 310.3529 -12240.5787 -46.6483 454728.0253 11.0231 13.9538 SMD 1874700 -24.1283 -3.07075 -13.7259 0 -0 24.7939 PRESSURE: 1874700 -11193.5 -78.5491 245.909 -78.5491 -11771.6 106.499 235.418 130.088 -12732.1 GPRESSURE: 1874700 1158.04 164.91 60.0971 -98.9087 505.636 159.487 7.25515 76.2099 -678.777 PRESSAVG: 1874700 864.322 -94.6392 146.388 -94.6392 266.094 -70.8942 122.684 -51.1845 -1179.67 GPRESSAVG: 1874700 863.986 -75.8856 133.783 -100.862 262.474 -75.3776 127.019 -48.1256 -1171.44 ENERGY: 1874700 6380.6474 12363.4237 5081.3871 243.7843 -113417.9205 1237.3036 1.8919 0.0000 35277.8656 -52831.6169 309.0827 -88109.4825 -52646.8842 309.9522 -11899.0872 328.3008 455002.3165 -16.4188 -14.9934 SMD 1874800 -24.325 -2.9201 -13.7447 0 -0 26.0371 PRESSURE: 1874800 -11843.7 -109.484 208.435 -109.484 -12213.9 170.994 203.392 201.547 -13425.7 GPRESSURE: 1874800 435.841 -12.9561 103.713 -1.82473 57.3813 67.6686 102.195 32.7041 -1393.09 PRESSAVG: 1874800 790.062 -75.0821 103.063 -75.0821 338.138 -12.3897 96.5637 15.1182 -1084.91 GPRESSAVG: 1874800 789.205 -86.1653 110.939 -64.7238 340.275 -7.04298 99.7377 13.9365 -1091.67 ENERGY: 1874800 6371.9441 12361.8123 5086.0616 237.7543 -113427.9531 1173.6893 2.6997 0.0000 35387.8683 -52806.1235 310.0465 -88193.9917 -52610.8400 309.6064 -12494.4302 -299.9564 455185.5312 14.4304 12.6041 SMD 1874900 -23.9531 -2.4471 -13.8708 0 -0 34.7222 PRESSURE: 1874900 -10956.1 -300.471 368.369 -300.471 -11990.5 199.31 367.892 226.939 -12364.9 GPRESSURE: 1874900 1164.04 -93.4866 326.025 -101.183 306.941 233.229 176.196 -47.6295 -344.779 PRESSAVG: 1874900 749.022 -100.104 245.011 -100.104 361.528 123.599 248.071 154.161 -1094.75 GPRESSAVG: 1874900 757.645 -96.4405 244.145 -103.617 365.129 121.752 245.783 148.828 -1096.98 ENERGY: 1874900 6406.3129 12246.6890 5076.3342 271.0930 -113434.8541 1286.4249 2.6726 0.0000 35329.2988 -52816.0287 309.5333 -88145.3275 -52634.1099 309.6786 -11770.5099 375.3992 455198.6758 5.2652 8.5990 SMD 1875000 -22.9423 -2.56723 -14.0533 0 -0 47.3372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1875000 -11374.5 -489.012 67.6858 -489.012 -11700.5 254.346 64.4654 268.133 -13411.9 GPRESSURE: 1875000 571.23 -270.057 -30.7539 -314.213 401.261 -13.9584 41.8151 149.162 -1083.92 PRESSAVG: 1875000 797.232 -2.97736 83.1181 -2.97736 240.302 56.2283 84.467 76.5675 -1001.71 GPRESSAVG: 1875000 791.816 4.14768 83.1649 -11.0811 244.624 63.7655 85.1587 75.953 -996.409 TIMING: 1875000 CPU: 43640.7, 0.0232974/step Wall: 43640.7, 0.0232974/step, 26.695 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1875000 6401.0085 12358.6666 5069.3576 265.5092 -112926.2514 876.8779 1.7776 0.0000 35100.4535 -52852.6005 307.5283 -87953.0540 -52668.1943 308.7338 -12162.2666 -37.1438 456940.2720 11.9422 13.3436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1875000 WRITING COORDINATES TO DCD FILE AT STEP 1875000 WRITING COORDINATES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART VELOCITIES SMD 1875100 -22.7152 -2.80601 -14.9278 0 -0 108.025 PRESSURE: 1875100 -10959 -307.047 278.662 -307.047 -12412.1 57.6836 267.267 65.7972 -13464.3 GPRESSURE: 1875100 1041.49 -100.237 189.605 -210.309 246.79 -96.1736 212.699 127.841 -1186.47 PRESSAVG: 1875100 704.86 -60.288 -43.6696 -60.288 289.877 177.157 -50.4654 186.926 -1067.55 GPRESSAVG: 1875100 702.612 -61.2846 -39.2971 -49.7843 287.805 166.387 -40.9814 189.568 -1066.2 ENERGY: 1875100 6356.7684 12358.4302 5022.5564 255.9894 -113356.8716 1159.7423 1.5272 0.0000 35374.0468 -52827.8109 309.9254 -88201.8577 -52646.8721 308.5970 -12278.4594 33.9373 455347.7594 -24.2719 -25.2614 SMD 1875200 -23.3307 -3.34101 -15.324 0 -0 135.483 PRESSURE: 1875200 -11095.9 -25.7305 275.303 -25.7305 -12157.1 -72.3778 272.744 -63.1849 -13486.4 GPRESSURE: 1875200 926.794 54.6091 228.9 80.4163 256.752 -19.4123 83.0638 49.2807 -1183.02 PRESSAVG: 1875200 706.222 7.27637 143.732 7.27637 358.621 -84.4381 134.693 -77.2426 -1106.46 GPRESSAVG: 1875200 710.796 11.9589 138.429 -6.71166 356.63 -79.6189 119.674 -77.7604 -1113.35 ENERGY: 1875200 6385.1440 12423.8695 5019.0737 241.8131 -113229.6718 1160.3887 1.5082 0.0000 35175.6686 -52822.2061 308.1873 -87997.8746 -52633.9101 309.7432 -12246.4751 0.1766 455462.2535 -13.8708 -15.3088 SMD 1875300 -23.5391 -3.41986 -15.0478 0 -0 116.224 PRESSURE: 1875300 -11719.1 230.659 -194.475 230.659 -12252.5 19.0413 -204.445 34.7831 -13079.7 GPRESSURE: 1875300 502.725 226.956 -135.747 159.054 52.453 262.377 -31.4397 272.142 -845.228 PRESSAVG: 1875300 840.711 63.975 104.568 63.975 275.826 65.1744 100.248 78.9574 -1025.68 GPRESSAVG: 1875300 834.286 49.7461 102.239 75.538 275.532 68.0033 107.294 81.2207 -1028.81 ENERGY: 1875300 6471.3900 12348.2132 5014.4538 271.8460 -113309.9450 1028.0782 2.2894 0.0000 35376.3072 -52797.3671 309.9452 -88173.6743 -52611.5078 310.2966 -12350.4396 -96.6833 455873.7716 30.2867 27.0016 SMD 1875400 -23.6273 -3.32326 -14.5827 0 -0 83.8414 PRESSURE: 1875400 -12023.9 -225.633 -213.424 -225.633 -12290.9 7.8519 -209.412 29.6933 -13413.8 GPRESSURE: 1875400 44.6047 50.2042 -53.6052 8.51855 64.7619 112.762 -69.7782 2.19206 -1329.81 PRESSAVG: 1875400 737.494 10.9033 99.3548 10.9033 170.82 81.5884 96.0839 100.402 -1050.97 GPRESSAVG: 1875400 739.3 23.0324 109.482 5.27231 170.832 76.624 93.4544 101.212 -1043.11 ENERGY: 1875400 6407.5703 12379.7279 5059.4226 271.8613 -113213.5624 1091.6378 2.6336 0.0000 35102.8791 -52897.8297 307.5496 -88000.7088 -52709.8358 310.1777 -12576.1846 -406.8146 456506.8474 -47.5524 -44.3257 SMD 1875500 -22.9992 -3.24092 -14.4975 0 -0 77.848 PRESSURE: 1875500 -11801.1 -276.194 226.462 -276.194 -11918.1 -227.453 227.39 -211.682 -13226.1 GPRESSURE: 1875500 706.182 -60.0223 304.265 -115.345 385.422 -102.86 263.713 -119.009 -1185.12 PRESSAVG: 1875500 858.084 0.0910721 47.6367 0.0910721 356.528 104.434 49.7556 125.236 -1132.42 GPRESSAVG: 1875500 859.283 -2.57744 38.8158 1.82189 352.83 101.447 40.9209 129.897 -1129.1 ENERGY: 1875500 6437.9458 12285.3946 5032.7470 245.7803 -113383.4959 1149.7817 1.7221 0.0000 35394.1960 -52835.9284 310.1019 -88230.1244 -52651.9383 309.3184 -12315.1062 -31.1720 455858.1899 27.3984 27.6724 SMD 1875600 -23.614 -3.67991 -14.6891 0 -0 91.0952 PRESSURE: 1875600 -11358.7 -296.681 -122.917 -296.681 -12118.2 81.5119 -128.076 88.9338 -13038.9 GPRESSURE: 1875600 755.119 -151.179 257.39 -145.284 377.868 3.52131 -124.974 -90.5142 -1183.14 PRESSAVG: 1875600 667.551 -39.4659 116.364 -39.4659 374.052 -44.3474 112.772 -33.0388 -1126.65 GPRESSAVG: 1875600 672.586 -44.9474 128.856 -43.3787 375.73 -45.4276 124.212 -41.2442 -1131.07 ENERGY: 1875600 6404.5729 12246.1577 5019.4658 253.1282 -113295.5579 1327.1406 0.6007 0.0000 35146.5583 -52897.9336 307.9323 -88044.4919 -52711.8293 309.5339 -12171.9161 -16.7189 456241.5087 -28.3501 -27.5838 SMD 1875700 -23.8477 -3.56869 -14.6497 0 -0 88.2845 PRESSURE: 1875700 -11118.9 -34.0607 60.2218 -34.0607 -11508 -398.191 45.7875 -393.475 -13011.6 GPRESSURE: 1875700 897.684 108.506 131.687 -8.74183 817.748 -306.14 106.422 -419.665 -843.084 PRESSAVG: 1875700 665.259 -0.964653 40.233 -0.964653 514.174 69.5804 31.7579 73.7125 -1248.64 GPRESSAVG: 1875700 657.518 1.45448 33.2289 2.07726 513.827 76.7604 22.3416 64.3163 -1244.95 ENERGY: 1875700 6310.9979 12282.6549 5007.6105 237.2393 -113400.5022 1350.0552 0.7762 0.0000 35349.3116 -52861.8567 309.7087 -88211.1683 -52674.9550 309.5657 -11879.4957 290.7826 454959.6420 -23.0696 -24.5347 SMD 1875800 -24.0176 -3.58912 -14.3313 0 -0 66.0958 PRESSURE: 1875800 -12004.2 102.074 308.354 102.074 -12589.4 37.4195 300.38 41.4764 -14430.2 GPRESSURE: 1875800 145.29 148.621 151.7 181.778 -191.488 -205.384 198.869 -217.497 -1902.75 PRESSAVG: 1875800 638.911 52.178 189.756 52.178 574.963 -41.4122 176.176 -39.6865 -1177.51 GPRESSAVG: 1875800 643.947 48.336 183.383 50.337 570.769 -45.7635 173.948 -28.682 -1178.94 ENERGY: 1875800 6462.1638 12324.7470 5025.3539 248.9852 -113159.8384 1078.8743 0.6810 0.0000 35182.7678 -52836.2655 308.2495 -88019.0333 -52654.0014 309.6750 -13007.9704 -649.6506 456627.6338 12.1206 11.9254 SMD 1875900 -23.9038 -3.6086 -14.2468 0 -0 60.1564 PRESSURE: 1875900 -11496.3 -187.944 -15.1802 -187.944 -11466.7 -146.683 -26.3168 -144.169 -13468.3 GPRESSURE: 1875900 756.432 -72.7166 11.5234 -180.501 453.802 -79.5025 29.7626 -6.77639 -1202.86 PRESSAVG: 1875900 698.443 79.5114 63.6761 79.5114 521.344 -53.9382 52.2183 -46.2441 -1220.91 GPRESSAVG: 1875900 699.98 82.3145 68.7208 80.5975 515.887 -59.2958 47.5775 -48.6791 -1218.01 ENERGY: 1875900 6347.6980 12458.1437 5022.6357 237.3996 -113044.1728 1126.4193 0.9755 0.0000 34938.0821 -52912.8190 306.1057 -87850.9011 -52721.9242 309.1585 -12143.7638 2.4591 455987.0295 -0.3751 -0.7142 SMD 1876000 -23.8052 -3.3818 -14.3775 0 -0 69.1668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1876000 -11522.2 135.354 -85.1564 135.354 -11840.1 -138.701 -103.85 -133.743 -12883.5 GPRESSURE: 1876000 541.207 85.2979 -49.0185 46.3958 92.5883 1.43164 -242.833 54.1215 -824.816 PRESSAVG: 1876000 627.811 -49.2615 -6.91312 -49.2615 364.327 -37.7274 -22.6169 -33.9891 -1017.77 GPRESSAVG: 1876000 630.148 -51.732 -7.1859 -46.5899 376.719 -22.0514 -13.5989 -38.267 -1024.87 TIMING: 1876000 CPU: 43663.9, 0.0231746/step Wall: 43663.9, 0.0231746/step, 26.5478 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1876000 6451.0795 12270.9971 5008.6687 245.0025 -113048.7243 964.6592 1.0802 0.0000 35249.9446 -52857.2924 308.8381 -88107.2370 -52663.6991 308.6409 -12081.9414 -63.6736 456067.5235 -8.5443 -6.0009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1876000 WRITING COORDINATES TO DCD FILE AT STEP 1876000 WRITING COORDINATES TO RESTART FILE AT STEP 1876000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1876000 FINISHED WRITING RESTART VELOCITIES SMD 1876100 -23.5516 -3.16493 -14.4237 0 -0 72.3098 PRESSURE: 1876100 -12469.2 -14.3295 -32.2767 -14.3295 -11445.2 -288.671 -49.4984 -282.847 -13700.4 GPRESSURE: 1876100 135.818 22.1147 -36.99 80.8159 628.09 -136.341 -147.202 80.5895 -1559.02 PRESSAVG: 1876100 675.833 -5.02581 119.743 -5.02581 483.926 -49.573 100.069 -43.6453 -1174.82 GPRESSAVG: 1876100 671.552 -7.60062 125.782 -4.28709 480.899 -59.9158 99.5054 -35.6469 -1172.26 ENERGY: 1876100 6393.9434 12323.4839 5044.4382 243.9524 -113286.7085 1097.0357 1.5673 0.0000 35375.4373 -52806.8502 309.9376 -88182.2876 -52618.0475 309.7634 -12538.2489 -265.0383 455116.4912 -5.0201 -6.6042 SMD 1876200 -23.6157 -3.00381 -14.6629 0 -0 88.8545 PRESSURE: 1876200 -11691.7 285.887 46.5668 285.887 -11484.7 -429.991 20.9255 -414.175 -13014.1 GPRESSURE: 1876200 987.556 116.455 -8.67192 114.082 590.388 -168.074 38.4083 -169.868 -992.121 PRESSAVG: 1876200 509.091 -7.63248 41.6791 -7.63248 668.247 -123.238 22.6369 -111.521 -1129.74 GPRESSAVG: 1876200 514.224 5.15772 36.7561 -13.205 665.603 -127.736 26.6704 -110.923 -1130.35 ENERGY: 1876200 6415.2482 12303.2338 4999.3337 247.2852 -113290.9739 1075.3531 2.1553 0.0000 35415.2896 -52833.0750 310.2867 -88248.3646 -52644.0383 310.0974 -12063.5040 195.2744 455066.1260 15.8656 16.4912 LDB: ============= START OF LOAD BALANCING ============== 43712.9 LDB: ============== END OF LOAD BALANCING =============== 43712.9 SMD 1876300 -24.0951 -2.56085 -14.7277 0 -0 93.2882 PRESSURE: 1876300 -12415.6 109.84 134.607 109.84 -11519.9 98.8608 105.969 106.466 -13044.5 GPRESSURE: 1876300 92.4255 -7.46718 32.2861 -35.5106 427.777 170.941 256.998 73.4681 -1399.5 PRESSAVG: 1876300 574.999 -11.3734 152.57 -11.3734 579.481 -111.008 121.449 -99.2751 -1185.99 GPRESSAVG: 1876300 569.379 -19.0772 149.688 -0.64581 586.8 -100.888 119.744 -101.238 -1186.85 ENERGY: 1876300 6432.2581 12184.8493 5001.1005 243.6096 -113001.9902 964.2653 1.7626 0.0000 35327.4962 -52846.6486 309.5176 -88174.1448 -52664.1965 309.5027 -12326.6574 -293.1002 454497.4632 -10.5030 -10.2226 LDB: ============= START OF LOAD BALANCING ============== 43715.3 LDB: TIME 43715.3 LOAD: AVG 1.54369 MAX 1.58122 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26208 LDB: TIME 43715.3 LOAD: AVG 1.54369 MAX 1.58122 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26208 LDB: ============== END OF LOAD BALANCING =============== 43715.3 SMD 1876400 -23.5435 -2.69622 -14.8607 0 -0 102.458 PRESSURE: 1876400 -11813.7 -38.5297 311.676 -38.5297 -11339.5 -429.854 287.013 -433.26 -13078.8 GPRESSURE: 1876400 685.599 -85.8946 191.573 -214.41 761.495 -238.429 174.357 -295.162 -982.404 PRESSAVG: 1876400 545.671 -25.8341 227.389 -25.8341 602.464 -89.9767 204.103 -87.2542 -1166.27 GPRESSAVG: 1876400 544.368 -26.4191 229.083 -21.5946 593.585 -91.4326 193.944 -86.5767 -1164.93 ENERGY: 1876400 6542.3690 12299.3441 4989.4134 240.2558 -113146.1697 1138.2407 1.3011 0.0000 35133.9904 -52801.2553 307.8222 -87935.2456 -52618.0021 309.1143 -12077.3374 154.8966 453900.3773 -6.0448 -8.9932 SMD 1876500 -23.173 -2.9477 -14.6083 0 -0 84.8516 PRESSURE: 1876500 -11222.6 425.213 527.603 425.213 -11751 -264.13 510.633 -260.691 -13021.9 GPRESSURE: 1876500 814.949 180.136 438.375 147.613 550.322 -140.136 393.532 -115.169 -904.673 PRESSAVG: 1876500 558.154 -1.27615 216.644 -1.27615 590.392 -208.686 197.655 -206.018 -1156.4 GPRESSAVG: 1876500 567.16 -3.98853 219.668 -7.32498 588.645 -205.512 205.806 -201.41 -1150.07 ENERGY: 1876500 6344.0391 12284.9098 5043.7979 249.6527 -113261.4744 1118.1952 0.7514 0.0000 35404.0135 -52816.1149 310.1879 -88220.1283 -52630.1441 309.6366 -11998.5118 153.5328 454026.3649 -2.6177 1.9125 SMD 1876600 -23.6252 -3.35993 -14.6241 0 -0 85.8824 PRESSURE: 1876600 -11839.8 -285.943 341.132 -285.943 -11539.8 -26.7502 331.727 -12.0185 -13592 GPRESSURE: 1876600 212.553 -114.482 195.301 22.4503 340.558 36.6333 115.717 102.474 -1415.66 PRESSAVG: 1876600 604.851 -31.8519 192.378 -31.8519 501.315 -93.1669 185.092 -81.8337 -1188.85 GPRESSAVG: 1876600 598.148 -15.9951 197.073 -30.7021 504.401 -96.2067 177.986 -91.4521 -1190.5 ENERGY: 1876600 6489.8894 12356.6948 5011.5339 242.0734 -113075.0027 939.6540 1.3396 0.0000 35169.8011 -52864.0165 308.1359 -88033.8176 -52681.1018 309.4248 -12323.8904 -287.5166 454357.0556 -27.5610 -29.3160 SMD 1876700 -24.3114 -3.4988 -14.6975 0 -0 90.9121 PRESSURE: 1876700 -11925.8 -246.738 169.758 -246.738 -11665.6 14.7228 156.623 26.6862 -13286 GPRESSURE: 1876700 442.502 -119.364 239.249 -231.677 674.252 23.8142 81.5448 127.773 -892.789 PRESSAVG: 1876700 570.179 -95.3838 99.0936 -95.3838 674.436 -11.923 85.8623 0.832406 -1152.91 GPRESSAVG: 1876700 564.232 -101.416 85.7084 -105.608 671.446 -16.3146 103.411 4.77079 -1143.76 ENERGY: 1876700 6416.7779 12373.5117 4977.3979 243.8748 -113487.9354 1175.7460 1.6315 0.0000 35573.1531 -52725.8426 311.6698 -88298.9958 -52539.1925 310.2317 -12292.4653 74.6550 454114.2284 30.5687 30.6402 SMD 1876800 -24.8494 -3.5397 -14.526 0 -0 78.9298 PRESSURE: 1876800 -12025.2 -12.0918 42.3317 -12.0918 -11779.3 -234.741 31.3877 -226.055 -12926.6 GPRESSURE: 1876800 426.19 -174.59 106.854 -106.972 366.071 -136.37 72.4511 -122.424 -1045.33 PRESSAVG: 1876800 521.117 -85.8293 169.84 -85.8293 543.157 -62.0243 157.659 -50.1519 -1047.38 GPRESSAVG: 1876800 520.479 -96.8198 171.694 -80.8413 554.884 -65.3923 144.879 -40.7079 -1060.42 ENERGY: 1876800 6480.8062 12334.8490 4972.3105 240.5796 -113127.2247 1094.1553 1.3148 0.0000 35145.3317 -52857.8775 307.9215 -88003.2093 -52668.7356 310.3993 -12243.7046 -84.3555 455629.6196 5.6311 4.9802 SMD 1876900 -24.6057 -3.2676 -14.7473 0 -0 94.2364 PRESSURE: 1876900 -11578.1 27.1636 181.346 27.1636 -11781.4 -522.347 177.723 -506.066 -12805.7 GPRESSURE: 1876900 637.525 110.373 208.426 -19.6737 368.37 -259.499 145.262 -134.015 -992.643 PRESSAVG: 1876900 553.704 -95.3254 119.877 -95.3254 429.093 5.81475 115.028 19.3615 -1049.34 GPRESSAVG: 1876900 558.532 -82.9763 118.541 -103.188 430.833 14.0702 122.916 19.8891 -1053.79 ENERGY: 1876900 6505.8080 12131.6487 5017.7011 238.0616 -113351.9084 1316.5191 2.9056 0.0000 35283.4300 -52855.8343 309.1315 -88139.2643 -52664.9362 309.6259 -12055.0719 4.4173 455410.9001 -22.1798 -21.4738 SMD 1877000 -24.6193 -2.9786 -14.39 0 -0 69.3416 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1877000 -11395.8 -194.306 274.714 -194.306 -11348.5 -15.1962 260.989 0.0927668 -12586 GPRESSURE: 1877000 723.04 -76.1746 325.072 -220.035 819.67 113.184 145.386 -52.9794 -729.697 PRESSAVG: 1877000 551.769 -3.17791 99.3536 -3.17791 545.805 -13.7578 93.7815 0.707843 -1076.76 GPRESSAVG: 1877000 547.529 -5.23333 98.8248 2.77658 541.407 -12.8663 79.6042 -0.307794 -1072.96 TIMING: 1877000 CPU: 43687.1, 0.0232243/step Wall: 43687.1, 0.0232243/step, 26.5983 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1877000 6456.5921 12355.3767 4994.5585 251.2456 -113225.7981 1230.8575 1.3836 0.0000 35229.8381 -52705.9461 308.6619 -87935.7842 -52516.5449 309.6752 -11776.7602 271.0043 456276.6385 6.9393 5.3271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1877000 WRITING COORDINATES TO DCD FILE AT STEP 1877000 WRITING COORDINATES TO RESTART FILE AT STEP 1877000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1877000 FINISHED WRITING RESTART VELOCITIES SMD 1877100 -24.3377 -3.04575 -14.1603 0 -0 53.3134 PRESSURE: 1877100 -12061.4 71.4647 182.694 71.4647 -11819.9 127.135 157.404 141.59 -12897.6 GPRESSURE: 1877100 442.058 122.869 168.55 -6.92178 564.808 87.7068 252.833 81.6102 -1177.37 PRESSAVG: 1877100 417.886 -38.7517 75.0014 -38.7517 485.218 -120.598 55.4177 -106.482 -990.767 GPRESSAVG: 1877100 422.008 -37.0148 78.0462 -30.425 479.861 -126.951 68.9668 -117.588 -993.362 ENERGY: 1877100 6471.4190 12284.6347 5031.5890 256.6160 -113532.9632 1405.2567 2.6845 0.0000 35349.6427 -52731.1206 309.7116 -88080.7633 -52535.2130 309.8092 -12259.6448 -56.8360 455670.2297 -29.2208 -30.4977 SMD 1877200 -23.9533 -3.61728 -14.1654 0 -0 53.5978 PRESSURE: 1877200 -11521.9 -71.5678 201.783 -71.5678 -11599.5 -82.2496 184.124 -75.7034 -12959.8 GPRESSURE: 1877200 769.064 12.798 -221.835 31.6046 731.453 -47.9072 -23.9542 190.168 -1047.2 PRESSAVG: 1877200 610.464 -19.7203 240.384 -19.7203 518.859 -74.1783 220.043 -61.5444 -997.996 GPRESSAVG: 1877200 609.622 -31.2892 246.575 -25.0857 509.891 -65.698 215.124 -52.6292 -982.451 ENERGY: 1877200 6461.8953 12221.0122 5003.4976 258.6589 -113257.5531 1320.4435 3.5497 0.0000 35267.4017 -52721.0941 308.9910 -87988.4959 -52534.8052 309.5719 -12027.0586 151.1062 456463.1637 43.7758 45.6872 SMD 1877300 -23.7238 -3.62207 -13.5531 0 -0 10.9874 PRESSURE: 1877300 -11867.9 298.159 249.769 298.159 -11485.3 8.81508 232.243 10.962 -12783.7 GPRESSURE: 1877300 499.153 29.9283 30.3216 246.715 432.66 151.591 48.8057 34.591 -925.902 PRESSAVG: 1877300 518.361 -45.5778 107.328 -45.5778 388.797 -51.399 86.0785 -46.4911 -842.996 GPRESSAVG: 1877300 525.14 -49.0668 111.01 -38.987 391.433 -53.7749 90.0464 -54.1765 -849.878 ENERGY: 1877300 6456.5530 12275.9429 5016.6032 247.3350 -113317.4065 1341.0072 1.0307 0.0000 35183.8310 -52795.1035 308.2588 -87978.9345 -52606.0140 309.8829 -12045.6397 1.9705 456264.4851 21.3873 22.2319 SMD 1877400 -23.8195 -3.07385 -13.175 0 0 -15.3539 PRESSURE: 1877400 -11978.3 47.3036 169.769 47.3036 -11593.7 -403.152 163.137 -401.762 -12657 GPRESSURE: 1877400 465.435 82.8811 183.967 21.7825 280.957 -174.447 -49.8208 -294.916 -866.361 PRESSAVG: 1877400 547.69 11.4834 157.689 11.4834 381.947 7.73264 147.67 8.36543 -917.659 GPRESSAVG: 1877400 546.049 22.8036 149.901 2.91717 381.36 10.5232 148.396 2.37699 -912.392 ENERGY: 1877400 6421.8198 12280.4432 5011.2069 265.0359 -113450.9771 1314.0894 0.7754 0.0000 35440.7293 -52716.8771 310.5096 -88157.6065 -52524.3949 310.1640 -12076.3457 -39.9898 455830.2079 3.9924 5.0057 SMD 1877500 -24.1915 -2.93725 -13.3333 0 0 -4.42242 PRESSURE: 1877500 -11926 -119.741 376.428 -119.741 -12007.1 185.337 374.964 191.58 -13189.9 GPRESSURE: 1877500 458.048 -29.618 374.383 -137.926 326.067 255.254 288.993 189.485 -1056.01 PRESSAVG: 1877500 557.456 18.1892 98.7053 18.1892 465.223 -53.4796 94.7915 -48.4477 -991.484 GPRESSAVG: 1877500 559.721 12.2686 98.9299 25.9622 471.782 -65.6085 94.2811 -35.4545 -994.702 ENERGY: 1877500 6457.2693 12258.5783 5015.5908 276.3692 -113148.7470 1156.5118 1.4901 0.0000 35236.2029 -52746.7347 308.7177 -87982.9375 -52560.5942 310.2153 -12374.3304 -90.6302 456500.3719 10.3985 12.2673 SMD 1877600 -24.2449 -3.27883 -13.7938 0 -0 27.4981 PRESSURE: 1877600 -11810.5 -184.333 -195.304 -184.333 -11498 11.974 -200.841 17.3461 -12935.1 GPRESSURE: 1877600 706.14 -56.1275 -143.478 -166.076 570.613 30.1052 22.1045 165.876 -862.652 PRESSAVG: 1877600 556.847 65.0489 37.6816 65.0489 488.515 54.3882 35.0257 61.8656 -1051 GPRESSAVG: 1877600 563.835 78.2827 40.5486 51.8776 480.24 64.3977 38.5407 52.1763 -1049.97 ENERGY: 1877600 6525.7540 12291.6740 4996.6152 257.9887 -113639.7915 1499.1173 2.6743 0.0000 35423.8779 -52642.0902 310.3620 -88065.9681 -52462.2714 310.5451 -12081.2071 138.0338 455410.5938 -1.8782 -1.9652 SMD 1877700 -24.0841 -3.60571 -14.0557 0 -0 45.6272 PRESSURE: 1877700 -12265 -72.1854 -29.0296 -72.1854 -11495.2 96.284 -42.1796 104.435 -13062.2 GPRESSURE: 1877700 379.517 -111.067 127.344 33.9277 643.745 89.4574 1.13493 34.8177 -1165.03 PRESSAVG: 1877700 627.18 44.9273 45.5411 44.9273 483.387 -66.035 34.2169 -61.0422 -1079.3 GPRESSAVG: 1877700 619.197 33 46.0078 55.9135 483.793 -63.4066 26.694 -58.5985 -1081.86 ENERGY: 1877700 6396.4585 12315.5667 5006.4177 249.3878 -113120.6579 1162.5951 1.5367 0.0000 35386.7921 -52601.9034 310.0371 -87988.6954 -52410.8005 310.6196 -12274.1049 -47.2562 456947.5565 10.4235 7.0437 SMD 1877800 -24.2618 -3.6404 -14.3862 0 -0 68.517 PRESSURE: 1877800 -11655.3 158.666 -16.6557 158.666 -11883.6 14.3252 -35.8378 23.9347 -13505.8 GPRESSURE: 1877800 826.733 214.432 -43.9147 253.678 446.64 -53.531 -40.7552 -51.9785 -1418.41 PRESSAVG: 1877800 486.907 63.0069 43.0406 63.0069 387.801 -95.3583 21.5963 -89.039 -949.493 GPRESSAVG: 1877800 484.514 68.5519 43.4719 52.2464 387.494 -104.625 30.3672 -89.7875 -947.299 ENERGY: 1877800 6454.0843 12305.5672 4984.4017 236.5562 -113217.6946 1189.9941 2.1678 0.0000 35359.3702 -52685.5532 309.7968 -88044.9234 -52495.7906 310.3717 -12348.2212 -48.3469 456384.0638 -24.9282 -25.0967 SMD 1877900 -24.4027 -3.6949 -14.1384 0 -0 51.233 PRESSURE: 1877900 -12045.9 205.955 53.0305 205.955 -11879.7 -487.505 44.8099 -481.944 -13371.5 GPRESSURE: 1877900 307.962 80.9873 -82.1104 97.6977 227.814 -367.646 66.5974 -174.745 -1226.32 PRESSAVG: 1877900 744.859 2.56906 33.8741 2.56906 268.282 -65.5332 21.6428 -57.5399 -1014.21 GPRESSAVG: 1877900 744 4.75929 31.151 14.6765 266.491 -50.859 23.0046 -61.5006 -1013 ENERGY: 1877900 6488.1008 12325.2563 5069.2526 275.8045 -113262.7833 1146.9905 2.2062 0.0000 35323.4130 -52631.7595 309.4818 -87955.1724 -52439.9812 310.1819 -12432.3551 -230.1808 456101.4097 -0.3572 -0.8348 SMD 1878000 -24.2736 -3.63107 -13.7174 0 -0 21.9152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1878000 -10575.9 -150.199 52.2578 -150.199 -11930.7 -498.29 57.6031 -490.383 -13008.5 GPRESSURE: 1878000 1373.76 -200.436 -22.5047 -166.256 501.28 -375.33 -68.5028 -222.818 -863.86 PRESSAVG: 1878000 738.684 -29.7582 12.7362 -29.7582 335.123 -77.7649 10.2925 -70.8787 -1102.43 GPRESSAVG: 1878000 735.529 -27.7453 18.7015 -24.0427 343.614 -78.6833 5.89543 -70.6808 -1107.81 TIMING: 1878000 CPU: 43710.4, 0.0232451/step Wall: 43710.4, 0.0232451/step, 26.6157 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1878000 6405.0428 12325.7883 5021.9472 273.8833 -113513.1339 1539.7968 1.7306 0.0000 35252.5221 -52692.4227 308.8607 -87944.9449 -52506.9094 310.5523 -11838.3620 337.0592 456285.7721 -9.5398 -9.5567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1878000 WRITING COORDINATES TO DCD FILE AT STEP 1878000 WRITING COORDINATES TO RESTART FILE AT STEP 1878000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1878000 FINISHED WRITING RESTART VELOCITIES SMD 1878100 -24.1645 -3.28297 -13.2257 0 0 -12.3174 PRESSURE: 1878100 -11664.7 -133.334 145.449 -133.334 -12820.4 -68.0148 151.165 -58.2774 -13300.7 GPRESSURE: 1878100 312.921 -233.94 63.3282 -216.164 -527.209 -119.895 117.692 -19.3016 -1501.96 PRESSAVG: 1878100 719.094 10.1439 71.7666 10.1439 312.61 -102.939 77.3963 -91.616 -905.032 GPRESSAVG: 1878100 724.828 9.33261 68.9283 -1.67271 304.765 -119.764 69.7307 -78.2707 -909.558 ENERGY: 1878100 6476.4602 12397.7598 5032.1681 281.8932 -113072.1608 1038.8615 1.7604 0.0000 35123.9369 -52719.3208 307.7341 -87843.2576 -52538.6980 309.9714 -12595.2778 -572.0812 458092.8271 42.2239 40.0115 SMD 1878200 -24.0302 -2.98424 -13.3491 0 0 -3.81604 PRESSURE: 1878200 -11009.4 -424.044 119.21 -424.044 -11605.8 -102.738 115.323 -99.2387 -12792.2 GPRESSURE: 1878200 1002.74 -150.979 -121.998 -374.267 613.536 -120.859 19.3952 -148.945 -893.985 PRESSAVG: 1878200 732.778 -74.2266 77.0398 -74.2266 295.909 -25.5124 76.8691 -19.8177 -931.103 GPRESSAVG: 1878200 733.72 -73.2809 62.8655 -64.1929 303.42 -21.7707 76.3013 -17.7626 -926.657 ENERGY: 1878200 6412.5908 12110.7152 4981.2746 236.0500 -113527.1885 1505.9116 1.0873 0.0000 35575.1189 -52704.4400 311.6871 -88279.5589 -52511.9725 310.2458 -11802.4551 240.7641 456725.2171 32.5280 36.8277 SMD 1878300 -23.9338 -3.3478 -13.3189 0 0 -5.98428 PRESSURE: 1878300 -11442.2 -271.458 385.764 -271.458 -11590.6 -357.955 376.376 -355.268 -12867.9 GPRESSURE: 1878300 1016.9 -163.441 49.4854 -25.7268 539.226 -32.3501 108.418 -289.875 -870.567 PRESSAVG: 1878300 704.014 2.97232 52.0941 2.97232 336.591 -158.089 45.3329 -158.107 -1061.32 GPRESSAVG: 1878300 706.424 1.74504 61.8647 -4.21818 332.766 -151.804 43.194 -170.108 -1061.02 ENERGY: 1878300 6442.7737 12232.3892 5040.7428 239.0451 -113354.4160 1348.6888 0.5606 0.0000 35275.7358 -52774.4802 309.0641 -88050.2159 -52583.2568 309.9826 -11966.9351 228.5201 456495.5262 -6.9040 -7.2781 SMD 1878400 -23.5962 -3.30305 -13.6551 0 -0 17.31 PRESSURE: 1878400 -12001.3 57.4266 387.654 57.4266 -12521.5 -314.039 376.296 -305.812 -13692.9 GPRESSURE: 1878400 225.758 159.053 254.968 218.149 -232.398 22.6035 288.499 -100.107 -1561.84 PRESSAVG: 1878400 706.409 33.606 140.319 33.606 351.035 -57.8404 127.217 -52.9636 -1051.84 GPRESSAVG: 1878400 698.688 32.3825 134.46 34.7066 357.005 -52.2155 128.14 -45.287 -1058.79 ENERGY: 1878400 6468.7766 12312.0873 5020.5096 262.7647 -113175.8139 1095.3715 1.1366 0.0000 35246.8155 -52768.3520 308.8107 -88015.1675 -52576.0948 309.6349 -12738.5825 -522.8255 457446.2935 1.8685 -1.0333 SMD 1878500 -23.425 -3.08097 -13.7113 0 -0 21.1444 PRESSURE: 1878500 -11035.7 292.615 -4.66217 292.615 -11858.7 -9.10002 -8.74603 -7.20995 -13198.9 GPRESSURE: 1878500 766.898 128.822 -96.2955 193.488 487.496 234.23 -20.0976 57.3341 -1315.25 PRESSAVG: 1878500 705.668 15.2061 -38.5426 15.2061 360.667 -62.1462 -48.2525 -62.2049 -998.591 GPRESSAVG: 1878500 709.528 9.03513 -31.4535 18.4902 354.73 -69.1551 -45.452 -67.4973 -994.397 ENERGY: 1878500 6410.2797 12439.9272 5013.1409 246.1741 -113333.2543 1153.0438 0.7030 0.0000 35368.9474 -52701.0382 309.8807 -88069.9855 -52516.9480 310.6975 -12031.0858 -20.2838 456740.0645 22.5812 23.2872 SMD 1878600 -23.5405 -3.49367 -13.5168 0 -0 7.55894 PRESSURE: 1878600 -11839.2 335.199 126.418 335.199 -12275.3 -112.395 135.63 -110.742 -13539.5 GPRESSURE: 1878600 357.58 215.073 -49.2066 250.087 184.309 126.336 137.504 -39.4294 -1307.22 PRESSAVG: 1878600 614.095 92.8823 134.064 92.8823 307.812 32.8533 137.452 33.4877 -1020.09 GPRESSAVG: 1878600 607.428 90.6624 138.554 83.7427 311.325 47.4601 134.337 20.2727 -1013.18 ENERGY: 1878600 6447.3315 12306.3882 5008.5722 248.4519 -113484.3221 1258.7808 1.8163 0.0000 35535.8386 -52677.1425 311.3429 -88212.9812 -52495.1267 311.2075 -12551.3274 -255.1104 457268.3954 -32.7262 -31.4768 SMD 1878700 -24.1929 -3.7191 -13.8415 0 -0 30.0463 PRESSURE: 1878700 -11608.7 98.1848 208.742 98.1848 -12502 -273.112 219.345 -265.806 -13170.9 GPRESSURE: 1878700 549.239 -69.6862 133.528 3.20762 203.603 22.5046 199.936 159.363 -1087.81 PRESSAVG: 1878700 765.588 111.682 100.162 111.682 376.755 -13.0502 104.946 -8.63333 -1082.96 GPRESSAVG: 1878700 763.666 109.464 101.114 114.39 373.675 -29.6366 110.702 8.16258 -1085.33 ENERGY: 1878700 6413.8657 12282.9371 5101.2105 258.3159 -113377.5774 1238.1154 3.6539 0.0000 35307.2477 -52772.2313 309.3401 -88079.4790 -52583.2841 310.5926 -12427.2005 -111.6543 456366.3355 19.7938 17.3382 SMD 1878800 -24.98 -3.67523 -13.2417 0 0 -11.6959 PRESSURE: 1878800 -11558.8 505.916 147.7 505.916 -11373.6 79.3846 175.959 86.154 -12822.8 GPRESSURE: 1878800 637.065 261.111 81.2935 209.961 765.594 19.6816 140.017 345.749 -756.151 PRESSAVG: 1878800 777.893 78.7351 180.123 78.7351 436.493 -15.9629 198.973 -6.71406 -1083.98 GPRESSAVG: 1878800 782.026 84.1303 169.063 64.3006 433.058 -12.3842 205.876 -9.60216 -1082.67 ENERGY: 1878800 6401.6846 12320.2984 5033.9472 252.4247 -113282.8595 1297.7917 3.2713 0.0000 35251.6324 -52721.8091 308.8529 -87973.4415 -52536.7107 309.8383 -11918.3877 215.5025 455838.6604 43.4693 44.1379 SMD 1878900 -24.6885 -3.61146 -12.6034 0 0 -56.1091 PRESSURE: 1878900 -11660.8 -41.1205 288.026 -41.1205 -11877.7 -39.0295 306.852 -34.029 -13270.8 GPRESSURE: 1878900 512.37 -76.3218 326.092 -285.178 306.66 -105.336 101.18 87.333 -1033.18 PRESSAVG: 1878900 666.983 65.2302 16.5637 65.2302 421.92 0.85778 40.7046 4.43303 -1082.27 GPRESSAVG: 1878900 665.155 54.5692 24.2367 78.3608 429.781 -0.72071 28.9578 7.97736 -1087.35 ENERGY: 1878900 6405.7244 12348.6035 5034.2342 240.7967 -113206.5684 1143.8463 1.6962 0.0000 35298.6646 -52733.0025 309.2649 -88031.6671 -52545.1746 309.7981 -12269.7593 -71.3831 456090.8587 2.2094 2.5289 SMD 1879000 -24.1041 -3.52478 -13.1149 0 0 -20.641 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1879000 -11403.8 130.476 -237.584 130.476 -11742.7 -13.3695 -221.53 -17.0954 -13493 GPRESSURE: 1879000 703.921 -102.364 -107.983 -12.5645 401.399 65.3658 -155.274 -70.698 -1309.91 PRESSAVG: 1879000 758.429 34.127 124.848 34.127 378.876 -14.2621 138.389 -13.3758 -1089.9 GPRESSAVG: 1879000 755.647 49.1929 114.159 29.6321 378.735 -17.7776 142.658 -21.7667 -1090.58 TIMING: 1879000 CPU: 43733.7, 0.0233031/step Wall: 43733.7, 0.0233031/step, 26.6756 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1879000 6439.0619 12332.7309 5053.9463 229.1177 -113334.9578 1034.6679 1.4809 0.0000 35548.1706 -52695.7816 311.4510 -88243.9521 -52512.0674 310.7924 -12213.1902 -68.1975 455969.3299 15.8008 14.6020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1879000 WRITING COORDINATES TO DCD FILE AT STEP 1879000 WRITING COORDINATES TO RESTART FILE AT STEP 1879000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1879000 FINISHED WRITING RESTART VELOCITIES SMD 1879100 -23.8417 -3.844 -13.4911 0 -0 5.42404 PRESSURE: 1879100 -11845.2 246.094 -188.265 246.094 -12093.2 -260.992 -181.007 -265.335 -13298.7 GPRESSURE: 1879100 551.28 -19.7992 -65.7729 -84.9281 62.6197 -222.926 -87.0573 -195.716 -1431.08 PRESSAVG: 1879100 728.995 -10.7165 54.1157 -10.7165 369.712 -54.7002 61.7141 -60.8308 -1025.83 GPRESSAVG: 1879100 728.056 -6.66735 56.2722 -6.54166 367.743 -50.3856 57.5931 -60.5178 -1021.95 ENERGY: 1879100 6500.9904 12299.3153 5052.0863 272.6411 -113214.3984 1117.5938 1.0361 0.0000 35266.0477 -52704.6877 308.9792 -87970.7355 -52524.9646 310.3447 -12412.3775 -272.3935 456177.2857 24.2934 24.6165 SMD 1879200 -23.91 -3.49537 -13.5789 0 -0 11.4589 PRESSURE: 1879200 -11189.7 360.41 -137.882 360.41 -12059.3 -309.954 -127.013 -305.416 -13538.3 GPRESSURE: 1879200 1054.96 102.982 -78.5948 216.951 208.678 -188.391 139.164 -185.908 -1453.78 PRESSAVG: 1879200 728.27 79.6514 126.705 79.6514 344.672 -92.1406 134.822 -90.5201 -1089.95 GPRESSAVG: 1879200 732.315 67.5839 137.821 74.0341 343.312 -94.5933 136.721 -83.0252 -1099.7 ENERGY: 1879200 6413.0741 12409.7371 5024.2307 233.5109 -113188.9876 1029.1461 1.4307 0.0000 35413.9658 -52663.8922 310.2751 -88077.8580 -52482.8029 310.6479 -12262.4292 -63.3834 455410.4834 -5.6689 -8.0233 SMD 1879300 -24.1286 -3.72616 -13.3318 0 0 -5.78144 PRESSURE: 1879300 -11522.3 281.938 -154.06 281.938 -11688.5 -266.038 -139.54 -253.453 -13333.1 GPRESSURE: 1879300 606.258 245.34 -127.896 224.253 526.925 12.9222 -143.124 -89.8635 -1077.96 PRESSAVG: 1879300 795.287 120.988 51.1904 120.988 410.461 -108.634 63.2149 -99.5482 -1158.34 GPRESSAVG: 1879300 793.607 139.444 43.0812 125.091 413.23 -100.256 69.5007 -103.728 -1149.1 ENERGY: 1879300 6453.0058 12181.6602 5050.9427 260.1128 -113016.7168 998.0377 1.7867 0.0000 35387.7537 -52683.4171 310.0455 -88071.1708 -52494.0024 310.3182 -12181.3160 18.4075 455071.0870 15.8023 19.2442 SMD 1879400 -24.3389 -3.97756 -12.8059 0 0 -42.3858 PRESSURE: 1879400 -11075.7 11.125 18.0413 11.125 -11405.8 -82.7094 31.8319 -70.5918 -13383.5 GPRESSURE: 1879400 751.694 -170.245 44.2481 -88.911 664.694 84.2987 -0.853266 90.2875 -993.662 PRESSAVG: 1879400 760.733 173.03 188.888 173.03 432.053 -101.193 201.376 -89.1448 -1142.17 GPRESSAVG: 1879400 756.738 162.501 181.578 178.232 432.317 -102.621 195.09 -86.1722 -1141.3 ENERGY: 1879400 6387.6765 12249.2258 5087.0573 257.1077 -113040.9179 1110.7224 1.7853 0.0000 35340.0447 -52607.2982 309.6275 -87947.3429 -52416.3038 310.9059 -11955.0157 140.9089 454904.8710 16.8714 15.9194 SMD 1879500 -23.881 -3.5807 -12.7451 0 0 -46.6848 PRESSURE: 1879500 -10833.9 -31.9054 146.268 -31.9054 -11616.1 -341.327 159.728 -339.171 -13028.5 GPRESSURE: 1879500 1283.26 -13.2462 171.306 43.7608 602.391 -35.6381 80.2997 -126.51 -948.394 PRESSAVG: 1879500 700.16 136.653 124.547 136.653 370.815 -189.445 137.584 -181.72 -1130.97 GPRESSAVG: 1879500 711.007 135.64 119.305 143.255 374.076 -202.488 133.585 -170.221 -1136.57 ENERGY: 1879500 6349.7824 12194.0414 5064.3954 249.9916 -112935.7274 1099.5785 0.7076 0.0000 35272.4334 -52704.7970 309.0351 -87977.2305 -52515.3554 309.4215 -11826.1661 312.4192 454898.8512 -19.9985 -17.1607 SMD 1879600 -23.4945 -3.54289 -12.6746 0 0 -51.6517 PRESSURE: 1879600 -11610.4 53.7648 40.3601 53.7648 -12340.3 -84.5268 60.5331 -77.2344 -13718 GPRESSURE: 1879600 614.325 -117.867 14.544 -220.45 -90.9572 239.023 109.535 54.9025 -1520.92 PRESSAVG: 1879600 789.294 138.711 51.431 138.711 446.597 -193.231 68.1584 -191.701 -1211.18 GPRESSAVG: 1879600 790.497 135.473 56.5333 132.207 449.572 -177.792 79.2489 -202.449 -1215.37 ENERGY: 1879600 6356.2597 12448.3442 5007.1427 223.6780 -113274.2468 1242.7694 2.2112 0.0000 35198.0488 -52795.7930 308.3834 -87993.8418 -52609.0578 309.7302 -12556.2579 -332.5168 455208.7297 8.2358 8.2348 SMD 1879700 -23.5124 -3.75261 -12.5126 0 0 -62.9734 PRESSURE: 1879700 -11132 -36.1196 106.849 -36.1196 -11610.9 -427.178 141.756 -420.807 -13140.9 GPRESSURE: 1879700 1030.96 -67.9688 182.39 31.5021 636.559 -117.192 178.031 -137.692 -853.112 PRESSAVG: 1879700 763.133 122.552 124.483 122.552 475.858 -73.147 151.129 -65.0095 -1159.99 GPRESSAVG: 1879700 758.93 123.698 128.564 115.882 471.801 -76.3809 152.384 -77.2454 -1154.93 ENERGY: 1879700 6388.7461 12302.3501 4978.7113 243.6377 -113172.5787 1084.3604 2.9520 0.0000 35397.2254 -52774.5957 310.1285 -88171.8211 -52585.8316 310.4348 -11961.2333 271.4678 454607.6104 26.3353 25.2672 SMD 1879800 -23.4536 -3.32515 -12.4757 0 0 -65.6061 PRESSURE: 1879800 -12175 240.889 169.255 240.889 -12281.2 -47.2059 189.154 -35.608 -13551.9 GPRESSURE: 1879800 -21.7147 113.828 58.8399 262.364 -144.87 -0.048124 180.465 -13.4349 -1731 PRESSAVG: 1879800 685.944 51.9362 -3.18622 51.9362 501.187 -118.751 25.5932 -111.654 -1297.79 GPRESSAVG: 1879800 677.121 43.7432 1.39209 58.5661 495.965 -123.763 15.8533 -105.204 -1288.7 ENERGY: 1879800 6362.7377 12306.2280 5097.1888 242.0953 -112859.0223 893.5761 1.6150 0.0000 35303.8647 -52651.7165 309.3105 -87955.5812 -52459.3119 310.2826 -12669.3584 -632.5296 456496.5466 -36.8869 -38.5366 SMD 1879900 -23.2755 -3.28916 -13.0803 0 0 -23.6727 PRESSURE: 1879900 -11783.6 126.137 79.3112 126.137 -11661.1 -186.19 87.7306 -175.378 -13765 GPRESSURE: 1879900 588.448 106.49 30.5145 62.9497 551.38 -34.2998 65.0057 -181.05 -1390.49 PRESSAVG: 1879900 640.458 -14.775 -23.8212 -14.775 546.483 -126.853 -9.72239 -115.978 -1154.91 GPRESSAVG: 1879900 644.417 -17.3195 -21.4275 -9.86329 549.943 -121.146 -7.54731 -121.177 -1161.48 ENERGY: 1879900 6389.2238 12359.8691 5078.0312 236.3797 -113123.0616 911.8624 0.9743 0.0000 35487.4257 -52659.2953 310.9188 -88146.7211 -52465.1160 310.8941 -12403.2425 -83.5555 455363.7006 10.6756 10.9609 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1880000 -23.2227 -3.6061 -13.9189 0 -0 34.5211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1880000 -11630.3 -349.715 -95.4615 -349.715 -11356.5 -59.4063 -81.4806 -45.8348 -12693.3 GPRESSURE: 1880000 663.058 -371.957 93.5976 -214.488 565.347 -62.1489 10.2789 55.8996 -798.865 PRESSAVG: 1880000 683.428 13.0137 76.6631 13.0137 571.785 -45.308 88.7693 -31.8456 -1247.3 GPRESSAVG: 1880000 686.724 16.5137 74.8037 16.5587 568.13 -55.3388 89.82 -23.99 -1249.01 TIMING: 1880000 CPU: 43756.9, 0.0231701/step Wall: 43756.9, 0.0231701/step, 26.5169 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880000 6374.5682 12313.8338 5070.5486 238.8772 -113120.6713 1247.4395 1.5196 0.0000 35214.9008 -52658.9837 308.5311 -87873.8845 -52474.3792 310.1883 -11893.3757 143.1799 456102.8427 2.6382 1.9479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1880000 WRITING COORDINATES TO DCD FILE AT STEP 1880000 WRITING COORDINATES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART VELOCITIES SMD 1880100 -23.3364 -3.57453 -14.2885 0 -0 60.1342 PRESSURE: 1880100 -12243.8 -275.287 -232.234 -275.287 -10991.1 -168.678 -210.676 -159.204 -13114 GPRESSURE: 1880100 595.186 -268.896 118.899 -179.485 772.192 -102.33 -11.9456 103.625 -1057.5 PRESSAVG: 1880100 705.012 -36.8506 -51.4553 -36.8506 483.523 -14.4453 -30.5058 -0.52748 -1270.27 GPRESSAVG: 1880100 706.342 -36.4069 -39.3525 -42.8999 483.165 -7.84438 -41.6574 0.37074 -1264.28 ENERGY: 1880100 6433.9522 12117.1053 5065.6680 263.8367 -113514.1548 1389.9625 1.9911 0.0000 35595.0694 -52646.5696 311.8619 -88241.6390 -52459.4053 310.1075 -12116.2918 103.2930 456001.2579 -27.2437 -24.9246 SMD 1880200 -23.1508 -2.86741 -13.8603 0 -0 30.317 PRESSURE: 1880200 -11583.7 -65.5485 275.168 -65.5485 -11285.5 37.3915 301.596 40.4431 -12935.5 GPRESSURE: 1880200 1097.89 -152.815 204.068 -389.038 551.647 115.063 224.367 160.07 -729.102 PRESSAVG: 1880200 693.234 -35.8339 -0.80541 -35.8339 554.403 -46.4055 24.96 -40.6699 -1077.24 GPRESSAVG: 1880200 695.631 -35.4637 -9.25085 -36.2069 553.669 -47.9622 33.083 -45.8668 -1087.08 ENERGY: 1880200 6331.7436 12360.9429 5028.9809 247.2210 -113170.5860 1240.2131 2.3883 0.0000 35227.3151 -52731.7812 308.6398 -87959.0963 -52548.6255 310.1488 -11934.9067 306.8107 455814.3404 56.7973 54.0730 LDB: ============= START OF LOAD BALANCING ============== 43805.9 LDB: ============== END OF LOAD BALANCING =============== 43805.9 SMD 1880300 -23.0104 -2.04744 -14.102 0 -0 47.0391 PRESSURE: 1880300 -11920.8 -236.42 -397.578 -236.42 -11809.2 -31.0821 -379.356 -29.5254 -13318.1 GPRESSURE: 1880300 244.478 -242.102 -237.913 -168.225 419.503 13.503 -19.4199 71.148 -1279.97 PRESSAVG: 1880300 646.328 -92.4954 -8.21021 -92.4954 499.347 2.76542 15.6236 5.32717 -1215.55 GPRESSAVG: 1880300 646.505 -87.4885 -12.1675 -99.1443 501.113 -3.45207 17.8494 3.47856 -1211.38 ENERGY: 1880300 6326.6454 12372.6511 5064.9036 269.0207 -113365.1979 1187.9444 2.4893 0.0000 35289.9783 -52851.5651 309.1888 -88141.5434 -52661.9740 310.0611 -12349.3718 -205.3284 455854.1640 -23.2917 -21.2552 LDB: ============= START OF LOAD BALANCING ============== 43808.2 LDB: TIME 43808.2 LOAD: AVG 1.54128 MAX 1.58713 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25924 LDB: TIME 43808.2 LOAD: AVG 1.54128 MAX 1.58713 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25924 LDB: ============== END OF LOAD BALANCING =============== 43808.2 SMD 1880400 -22.9777 -2.02635 -14.6425 0 -0 84.5194 PRESSURE: 1880400 -10969.4 -375.381 -185.727 -375.381 -11530.8 -142.51 -168.404 -126.484 -13209.4 GPRESSURE: 1880400 730.336 -276.276 -27.388 -151.558 452.635 174.131 57.623 -27.8756 -1214.73 PRESSAVG: 1880400 748.792 -120.353 27.1596 -120.353 442.341 14.7133 43.538 22.9099 -1154.49 GPRESSAVG: 1880400 734.175 -124.482 27.9538 -102.937 445.203 25.704 44.0602 21.6191 -1149.28 ENERGY: 1880400 6419.6943 12346.5858 5076.1394 237.3169 -113014.9280 1015.6057 2.4732 0.0000 35112.3115 -52804.8011 307.6322 -87917.1127 -52622.0409 309.0270 -11903.1970 -10.5870 455876.1604 12.2130 10.0325 SMD 1880500 -23.2223 -1.8224 -14.9805 0 -0 107.937 PRESSURE: 1880500 -10957.8 -368.482 -51.3245 -368.482 -11814.2 -193.209 -32.9015 -184.436 -14171.5 GPRESSURE: 1880500 1164.69 -351.96 91.7053 -143.792 610.799 -80.7971 93.2668 -29.3922 -1648.4 PRESSAVG: 1880500 744.595 -198.333 -42.1704 -198.333 494.77 -12.1945 -26.5083 -0.922802 -1202.56 GPRESSAVG: 1880500 763.003 -198.971 -46.5406 -201.129 496.443 -14.4479 -29.6251 1.84557 -1213.25 ENERGY: 1880500 6439.7272 12258.2341 5058.8329 254.4091 -113138.8980 1120.0086 1.6753 0.0000 35260.1994 -52745.8115 308.9279 -88006.0110 -52563.3311 309.9949 -12314.4869 42.3613 455213.5675 12.2685 15.3990 SMD 1880600 -23.076 -2.19714 -14.8009 0 -0 95.3882 PRESSURE: 1880600 -11040.3 -621.014 64.9502 -621.014 -11972.1 60.4192 70.5565 64.4937 -13859.3 GPRESSURE: 1880600 982.765 -337.485 14.5084 -334.328 103.461 -29.4833 122.502 -97.7003 -1534.55 PRESSAVG: 1880600 897.686 -199.773 64.6126 -199.773 311.046 28.8755 77.4638 33.6913 -1221.89 GPRESSAVG: 1880600 888.568 -196.138 68.5033 -201.655 313.731 24.3669 77.0733 39.5301 -1217.88 ENERGY: 1880600 6452.1011 12435.2831 5055.7482 260.2866 -113170.7115 1020.7717 1.5883 0.0000 35257.2520 -52687.6804 308.9021 -87944.9325 -52503.4461 309.0699 -12290.5632 -149.4400 455990.8376 -4.3861 -5.1947 SMD 1880700 -23.4271 -2.61526 -14.2971 0 -0 60.3174 PRESSURE: 1880700 -10934.8 -540.808 466.612 -540.808 -11380 120.532 462.222 135.935 -13510.7 GPRESSURE: 1880700 1006.99 -98.1223 378.373 -267.513 759.662 127.159 362.72 86.118 -1301.28 PRESSAVG: 1880700 836.715 -87.7631 62.754 -87.7631 422.57 96.2076 64.9253 103.233 -1234.31 GPRESSAVG: 1880700 839.424 -81.4637 65.3023 -84.6194 412.647 88.8169 70.302 102.639 -1233.49 ENERGY: 1880700 6433.7454 12282.0304 5089.0792 253.4141 -113062.6250 1220.8090 3.2532 0.0000 35239.2293 -52541.0644 308.7442 -87780.2937 -52354.2996 310.0926 -11941.8130 155.1213 455839.5730 8.3259 6.1942 SMD 1880800 -24.0993 -3.13426 -13.9304 0 -0 34.7668 PRESSURE: 1880800 -11509.7 -574.837 -84.3496 -574.837 -11880.8 536.552 -100.262 552.519 -13176.3 GPRESSURE: 1880800 530.571 -209.957 83.8768 -267.219 529.065 509.944 77.4154 372.727 -939.033 PRESSAVG: 1880800 828.493 -86.173 83.0422 -86.173 332.075 33.7139 70.2767 46.6457 -1209.31 GPRESSAVG: 1880800 832.696 -86.0451 89.2239 -89.8221 331.514 48.1991 60.5727 44.6811 -1210.53 ENERGY: 1880800 6386.2427 12290.6741 5133.0686 257.8923 -112955.6247 1019.1349 2.5675 0.0000 35341.5091 -52524.5357 309.6403 -87866.0448 -52337.2504 310.2654 -12188.9277 40.2010 455880.5417 -16.2459 -15.4411 SMD 1880900 -24.1471 -3.53819 -13.8483 0 -0 28.9954 PRESSURE: 1880900 -12260 140.265 46.1936 140.265 -12528.1 104.196 33.9404 124.061 -12914.4 GPRESSURE: 1880900 76.0846 240.754 206.453 270.281 -75.1038 100.801 297.987 250.849 -1156.93 PRESSAVG: 1880900 825.253 0.359714 -3.97889 0.359714 297.15 115.137 -15.4192 131.032 -1116.51 GPRESSAVG: 1880900 814.887 8.79565 0.450188 4.23705 304.192 106.481 -16.573 135.819 -1119.98 ENERGY: 1880900 6464.1602 12338.4491 5066.8431 265.0813 -113129.7803 997.2944 2.1413 0.0000 35467.0508 -52528.7600 310.7402 -87995.8109 -52342.9959 311.5569 -12567.4858 -385.3152 456118.8393 1.9658 -0.2995 SMD 1881000 -23.902 -3.5852 -13.7261 0 -0 20.4358 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1881000 -11083 -74.8376 164.859 -74.8376 -11836.4 -5.21867 160.818 9.2621 -12867.5 GPRESSURE: 1881000 901.537 14.2976 10.1405 -173.864 308.732 71.7072 145.587 168.533 -1001.87 PRESSAVG: 1881000 831.017 26.052 82.3105 26.052 257.096 30.69 76.0654 45.2448 -1102.17 GPRESSAVG: 1881000 833.164 13.4109 66.3762 15.4011 258.656 40.4306 87.5907 39.6279 -1103.6 TIMING: 1881000 CPU: 43780.1, 0.0232008/step Wall: 43780.1, 0.0232008/step, 26.5455 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1881000 6472.7438 12253.4755 5115.1586 275.9363 -113336.8214 1266.0740 0.7523 0.0000 35462.5802 -52490.1007 310.7011 -87952.6809 -52302.4478 310.8457 -11928.9849 69.4656 456149.6938 -4.6866 -3.9263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1881000 WRITING COORDINATES TO DCD FILE AT STEP 1881000 WRITING COORDINATES TO RESTART FILE AT STEP 1881000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1881000 FINISHED WRITING RESTART VELOCITIES SMD 1881100 -23.0766 -4.07292 -13.7998 0 -0 25.4817 PRESSURE: 1881100 -11160.2 -48.0466 11.5087 -48.0466 -12258.8 -9.5733 7.42686 -8.16291 -12740.5 GPRESSURE: 1881100 724.828 -135.615 17.4381 -246.922 360.926 -26.9394 63.6836 73.3271 -858.988 PRESSAVG: 1881100 807.688 -19.0405 -15.2573 -19.0405 282.309 109.103 -18.9158 116.053 -1158.69 GPRESSAVG: 1881100 807.326 -25.1377 -18.7252 -22.9477 277.079 104.58 -15.8503 110.924 -1148.05 ENERGY: 1881100 6348.2907 12419.5832 5139.3935 261.1466 -113216.3263 1186.9407 0.5398 0.0000 35289.9524 -52570.4793 309.1886 -87860.4318 -52385.0122 310.6397 -12053.1965 75.5889 456729.7286 -22.8962 -21.2163 SMD 1881200 -22.7813 -3.97587 -13.7026 0 -0 18.6627 PRESSURE: 1881200 -10906.6 93.1936 66.6252 93.1936 -11703.9 136.823 68.4987 142.578 -12847.2 GPRESSURE: 1881200 1150.4 -28.7861 82.1747 102.581 699.148 257.464 71.7688 225.954 -782.902 PRESSAVG: 1881200 860.374 11.1108 102.283 11.1108 371.459 91.2599 99.5012 92.628 -1226.06 GPRESSAVG: 1881200 857.594 19.1604 110.989 12.9455 371.229 90.649 88.178 101.297 -1225.28 ENERGY: 1881200 6411.1600 12256.3892 5102.2839 253.4783 -112973.2741 1158.7552 1.4737 0.0000 35259.1894 -52530.5444 308.9191 -87789.7338 -52341.9284 310.8300 -11819.2323 355.5495 456642.3655 1.9251 1.1818 SMD 1881300 -23.1817 -4.41321 -13.4583 0 -0 1.61677 PRESSURE: 1881300 -11410.5 86.9604 145.666 86.9604 -11940.5 459.687 153.988 457.549 -13274.7 GPRESSURE: 1881300 834.538 83.4963 -25.5934 -0.280873 22.0119 447.038 79.1145 395.213 -1308.58 PRESSAVG: 1881300 847.692 187.3 38.7789 187.3 334.787 158.525 43.1489 162.684 -1159.16 GPRESSAVG: 1881300 854.287 177.223 31.79 193.306 332.54 155.445 45.4827 159.777 -1160.38 ENERGY: 1881300 6379.6490 12268.5820 5052.6420 259.2405 -113029.3351 1139.3300 1.8586 0.0000 35428.0549 -52499.9781 310.3986 -87928.0330 -52314.0065 310.6309 -12208.5812 -150.6784 455441.2711 7.7736 8.8161 SMD 1881400 -23.3701 -4.09034 -13.3915 0 0 -3.09293 PRESSURE: 1881400 -11650 450.409 359.24 450.409 -11902.8 282.616 370.792 274.151 -12742 GPRESSURE: 1881400 482.438 219.781 337.777 222.726 237.082 274.635 293.499 147.244 -711.664 PRESSAVG: 1881400 753.652 58.1998 156.064 58.1998 387.522 188.678 160.911 181.022 -1124.24 GPRESSAVG: 1881400 754.073 70.0655 156.434 57.8269 385.443 189.53 159.661 175.179 -1124.07 ENERGY: 1881400 6419.8805 12392.4794 5056.9665 278.7902 -112924.0563 992.0777 1.9373 0.0000 35196.2249 -52585.6998 308.3674 -87781.9247 -52403.2765 309.6661 -12098.2759 2.6189 455361.8116 5.6443 5.1494 SMD 1881500 -23.6947 -3.57733 -13.3841 0 0 -3.67298 PRESSURE: 1881500 -11596.4 99.0411 375.525 99.0411 -12199.8 160.633 381.71 160.8 -13381 GPRESSURE: 1881500 280.035 -180.527 282.305 37.2419 367.701 358.266 226.435 101.706 -1385.3 PRESSAVG: 1881500 805.956 84.2461 192.433 84.2461 341.642 126.798 199.76 121.614 -1165.64 GPRESSAVG: 1881500 800.906 78.8385 201.799 86.9755 349.655 113.961 197.764 131.762 -1168.73 ENERGY: 1881500 6410.4133 12228.7846 5078.7899 255.9220 -112784.3859 878.0827 1.8327 0.0000 35364.8941 -52565.6665 309.8452 -87930.5606 -52376.2191 309.1693 -12392.3990 -245.8537 455161.4577 -6.0146 -6.0575 SMD 1881600 -23.5299 -3.903 -12.8821 0 0 -38.6259 PRESSURE: 1881600 -10952.1 492.299 148.09 492.299 -11612.5 7.728 149.403 8.05718 -13380.5 GPRESSURE: 1881600 795.923 140.359 103.363 83.5273 680.32 64.576 83.0566 -23.3813 -1005.23 PRESSAVG: 1881600 809.216 148.552 220.491 148.552 270.253 192.313 223.562 190.328 -1123.58 GPRESSAVG: 1881600 808.197 141.883 205.284 141.096 273.159 198.499 233.808 188.579 -1122.64 ENERGY: 1881600 6357.5302 12279.3513 5085.6330 270.7736 -113027.8687 1149.6607 2.1727 0.0000 35372.6061 -52510.1410 309.9128 -87882.7471 -52323.9649 310.5634 -11981.6931 157.0059 454842.1703 -14.7033 -13.7615 SMD 1881700 -23.2975 -3.92438 -13.1582 0 0 -19.513 PRESSURE: 1881700 -11597 641.411 -52.4483 641.411 -11986.2 153.785 -57.7833 140.648 -13577.9 GPRESSURE: 1881700 627.509 336.233 95.678 67.8553 247.496 94.716 72.1666 -23.8148 -1314.72 PRESSAVG: 1881700 746.051 202.66 114.716 202.66 344.655 96.8297 113.957 91.5669 -1048.55 GPRESSAVG: 1881700 752.098 200.374 118.494 197.732 337.551 106.341 117.16 88.5247 -1043.99 ENERGY: 1881700 6438.5033 12276.0336 5048.9450 257.0625 -112933.6127 1042.6396 1.8419 0.0000 35380.9216 -52487.6652 309.9856 -87868.5868 -52308.2021 310.4826 -12387.0221 -146.5722 455823.7113 14.0533 15.2201 SMD 1881800 -23.5328 -3.41894 -13.0257 0 0 -28.7884 PRESSURE: 1881800 -11822.6 535.111 108.284 535.111 -12208.1 -179.13 113.463 -195.223 -13632.9 GPRESSURE: 1881800 426.839 206.384 73.8406 241.847 229.178 -138.606 87.4703 -203.06 -1390.39 PRESSAVG: 1881800 763.69 168.809 205.23 168.809 469.962 103.46 203.47 87.6173 -1180.32 GPRESSAVG: 1881800 764.433 166.359 204.838 186.43 478.481 103.339 192.009 78.8343 -1181.73 ENERGY: 1881800 6481.6619 12289.1260 5083.8137 250.5558 -112852.1364 1114.3515 2.5711 0.0000 35160.5378 -52469.5186 308.0548 -87630.0564 -52291.6753 310.2873 -12554.5496 -244.7924 455508.9372 17.7787 20.3940 SMD 1881900 -23.8809 -3.2907 -12.8612 0 0 -40.287 PRESSURE: 1881900 -11708.2 768.435 603.546 768.435 -12081.5 319.785 613.3 309.244 -13466.9 GPRESSURE: 1881900 793.697 248.391 410.908 343.473 113.402 148.928 375.733 176.547 -1284.3 PRESSAVG: 1881900 637.053 249.853 202.253 249.853 462.433 169.085 210.656 155.67 -1165.17 GPRESSAVG: 1881900 637.96 265.132 193.805 233.257 459.914 172.526 211.517 164.062 -1174.28 ENERGY: 1881900 6322.8807 12379.0116 5122.3946 231.8049 -112918.8176 968.2930 0.9562 0.0000 35398.3484 -52495.1281 310.1383 -87893.4766 -52302.0040 310.1223 -12418.8499 -125.7328 456225.7387 -21.8964 -25.4680 SMD 1882000 -24.5093 -3.70069 -12.9121 0 0 -36.8175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1882000 -11356.5 459.579 110.948 459.579 -11413.5 294.868 120.611 283.969 -12991.6 GPRESSURE: 1882000 1041.55 333.804 205.502 117.057 670.385 173.478 145.186 251.494 -838.561 PRESSAVG: 1882000 639.439 166.536 165.545 166.536 413.614 96.2057 175.008 84.5981 -1115.51 GPRESSAVG: 1882000 638.784 155.97 179.955 171.627 405.726 94.9507 169.481 78.9392 -1108.35 TIMING: 1882000 CPU: 43803.3, 0.0232892/step Wall: 43803.3, 0.0232892/step, 26.6402 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1882000 6356.5166 12302.6497 5004.7514 240.6882 -112938.4384 1105.4223 1.1331 0.0000 35414.4393 -52512.8378 310.2793 -87927.2771 -52326.2036 309.7839 -11920.5284 291.1237 455736.9328 -20.8191 -21.2795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1882000 WRITING COORDINATES TO DCD FILE AT STEP 1882000 WRITING COORDINATES TO RESTART FILE AT STEP 1882000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1882000 FINISHED WRITING RESTART VELOCITIES SMD 1882100 -24.4209 -3.33327 -12.957 0 0 -33.7668 PRESSURE: 1882100 -12011.5 264.22 -2.64388 264.22 -12080.9 33.4852 12.5563 25.9744 -13502.9 GPRESSURE: 1882100 232.367 143.845 -49.7313 127.014 225.818 -32.3084 113.375 -38.2929 -1467.29 PRESSAVG: 1882100 662.984 158.61 71.1671 158.61 446.84 144.099 80.7947 133.28 -1159.86 GPRESSAVG: 1882100 661.275 166.484 70.7777 157.904 446.194 141.026 85.4174 136.738 -1163.07 ENERGY: 1882100 6439.7060 12454.3017 5032.1558 249.3370 -112919.6186 908.8040 1.3506 0.0000 35290.0533 -52543.9103 309.1895 -87833.9636 -52365.6680 310.6162 -12531.7633 -336.3684 455727.8649 -16.6779 -18.5322 SMD 1882200 -24.1752 -3.16988 -13.4415 0 0 -0.175902 PRESSURE: 1882200 -11824.6 295.035 -24.8296 295.035 -11420.4 202.319 -12.669 191.958 -13220.8 GPRESSURE: 1882200 489.936 129.611 16.7748 261.465 761.493 20.4235 53.0767 148.225 -1282.06 PRESSAVG: 1882200 847.782 121.113 93.3408 121.113 481.942 144.962 107.373 134.903 -1250.72 GPRESSAVG: 1882200 849.61 119.732 99.1275 114.952 481.594 139.503 117.017 137.632 -1258.98 ENERGY: 1882200 6301.6306 12270.1685 5005.3515 241.7782 -113013.4234 1109.3800 1.2770 0.0000 35560.7444 -52523.0933 311.5611 -88083.8377 -52330.5626 311.3230 -12155.3021 -10.2090 455474.4287 26.3363 24.0739 SMD 1882300 -24.0475 -3.95646 -13.368 0 0 -5.34702 PRESSURE: 1882300 -10755.4 16.2477 -376.04 16.2477 -11819.9 -79.7942 -376.718 -84.2431 -13191.1 GPRESSURE: 1882300 1184.34 -235.408 -287.509 -7.4295 326.284 81.7043 -244.882 -79.6854 -1393.14 PRESSAVG: 1882300 748.86 87.1007 163.757 87.1007 456.381 64.8139 167.809 55.8885 -1286.72 GPRESSAVG: 1882300 743.259 85.9234 156.764 92.6917 464.745 60.2054 167.006 60.1081 -1282.72 ENERGY: 1882300 6417.4271 12405.9850 5040.0760 248.9516 -113005.1570 1171.8894 1.7640 0.0000 35294.9670 -52424.0969 309.2325 -87719.0639 -52237.2138 311.4586 -11922.1273 39.1643 456385.1234 -27.1612 -24.9056 SMD 1882400 -24.0397 -4.12259 -13.8193 0 -0 25.9337 PRESSURE: 1882400 -11804.5 67.3853 -106.622 67.3853 -10715.1 133.625 -101.679 136.847 -13094.5 GPRESSURE: 1882400 567.115 -49.4302 -104.061 27.93 858.36 -11.3414 56.6204 135.803 -1106.34 PRESSAVG: 1882400 688.785 53.5158 47.3406 53.5158 509.744 127.422 48.495 126.303 -1203.43 GPRESSAVG: 1882400 693.136 53.6136 43.5307 49.6744 502.554 138.378 55.691 125.922 -1198.89 ENERGY: 1882400 6383.4962 12221.0235 5082.7231 253.1469 -113201.5069 1320.9631 2.1308 0.0000 35443.9636 -52494.0597 310.5380 -87938.0232 -52313.0274 310.9278 -11871.3668 106.3789 454838.3513 -1.6334 -1.0675 SMD 1882500 -23.7258 -4.16763 -13.6523 0 -0 14.2644 PRESSURE: 1882500 -11382.1 52.5913 147.946 52.5913 -11270.1 444.407 154.785 447.071 -13032.6 GPRESSURE: 1882500 630.09 -118.203 219.022 -89.1823 544.105 198.792 181.536 404.733 -967.158 PRESSAVG: 1882500 722.583 81.2502 -19.1752 81.2502 508.517 97.9414 -10.9548 102.64 -1237.24 GPRESSAVG: 1882500 722.182 82.2788 -17.4077 89.7424 518.761 92.8946 -21.4726 103.583 -1226.22 ENERGY: 1882500 6407.7613 12308.1350 5067.9427 240.7145 -113247.8992 1154.0965 1.8616 0.0000 35489.0880 -52578.2996 310.9333 -88067.3876 -52397.7136 310.9775 -11894.9566 69.0126 454011.8018 -2.0456 4.9088 SMD 1882600 -23.2459 -4.25656 -12.9772 0 0 -32.7138 PRESSURE: 1882600 -11551.3 110.034 -343.582 110.034 -11199.3 314.622 -334.457 319.967 -13738.8 GPRESSURE: 1882600 814.492 111.056 -142.632 61.6189 889.678 144.83 -281.809 184.451 -1414.38 PRESSAVG: 1882600 716.694 118.239 54.1594 118.239 620.477 242.739 65.6175 250.427 -1371.38 GPRESSAVG: 1882600 721.277 121.154 57.2171 108.494 621.834 242.716 66.1858 242.247 -1372.15 ENERGY: 1882600 6304.9870 12286.2539 5010.4540 245.5985 -113448.2198 1345.9707 2.4382 0.0000 35571.4872 -52681.0302 311.6552 -88252.5174 -52492.2223 310.8864 -12163.1064 96.5969 453601.6936 -11.4013 -9.6790 SMD 1882700 -22.9093 -4.11034 -12.4101 0 0 -72.1843 PRESSURE: 1882700 -11722.9 -153.735 40.4093 -153.735 -11957.9 227.457 40.5264 223.138 -13736.9 GPRESSURE: 1882700 495.45 -109.392 191.631 -19.5275 621.532 -17.6652 14.9821 158.11 -1066.9 PRESSAVG: 1882700 769.907 84.7863 38.0094 84.7863 534.216 170.656 40.8885 167.799 -1246.68 GPRESSAVG: 1882700 769.147 85.4512 42.7547 92.6074 534.927 171.865 37.5484 171.395 -1256.71 ENERGY: 1882700 6462.1703 12307.1727 5037.2632 261.2672 -113260.6534 1116.3132 1.6681 0.0000 35373.4895 -52701.3093 309.9205 -88074.7988 -52517.5851 310.8959 -12472.5393 16.6954 454106.6851 19.1490 15.7879 SMD 1882800 -23.0221 -4.15031 -11.9275 0 0 -105.782 PRESSURE: 1882800 -11836.9 194.024 38.8614 194.024 -12348 601.714 47.0268 602.868 -14097.9 GPRESSURE: 1882800 457.266 207.136 103.092 275.452 164.82 210.946 4.41333 482.24 -1565.37 PRESSAVG: 1882800 752.65 163.213 208.746 163.213 590.608 85.4908 209.751 81.4566 -1264.13 GPRESSAVG: 1882800 745.456 160.538 205.553 147.814 585.974 76.1658 204.682 76.3508 -1264.25 ENERGY: 1882800 6517.3418 12358.4640 5016.5463 254.9293 -113344.9878 1238.0033 2.3851 0.0000 35369.6169 -52587.7011 309.8866 -87957.3179 -52395.2564 311.6353 -12760.9679 -314.4274 455460.0186 26.3766 22.3947 SMD 1882900 -22.5638 -4.0672 -12.2579 0 0 -82.8972 PRESSURE: 1882900 -11065.6 295.068 -32.2544 295.068 -11918.1 616.372 -17.1025 620.733 -13008.3 GPRESSURE: 1882900 1012.23 123.607 -71.2455 281.11 461.473 313.278 110.051 284.149 -941.549 PRESSAVG: 1882900 695.297 69.3339 64.089 69.3339 418.506 230.975 74.1273 233.001 -1116.3 GPRESSAVG: 1882900 694.425 69.2863 59.2161 87.9007 413.255 240.256 82.7119 236.96 -1112.72 ENERGY: 1882900 6387.4448 12359.4065 5055.1733 239.6856 -113232.2015 1069.8304 2.6468 0.0000 35516.5316 -52601.4824 311.1738 -88118.0141 -52409.1315 310.9775 -11997.3228 177.3832 454873.8731 -0.8321 -1.6817 SMD 1883000 -22.7427 -4.23105 -12.5533 0 0 -62.4387 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1883000 -11443.5 288.866 130.594 288.866 -11547.2 634.428 140.568 649.304 -13343.7 GPRESSURE: 1883000 794.481 -95.0488 39.9639 -20.869 449.305 229.52 39.8042 304.879 -1336.82 PRESSAVG: 1883000 825.46 33.8033 12.211 33.8033 535.224 154.955 25.4943 162.409 -1279.99 GPRESSAVG: 1883000 828.277 27.1819 16.8092 34.2338 533.107 154.628 28.1207 154.927 -1290.25 TIMING: 1883000 CPU: 43826.6, 0.0232996/step Wall: 43826.6, 0.0232996/step, 26.6457 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1883000 6452.1645 12309.4746 5081.7074 244.6645 -113284.1867 1208.4732 2.0325 0.0000 35468.0773 -52517.5928 310.7492 -87985.6701 -52324.0132 310.7471 -12111.4529 -31.0106 454687.4092 26.8967 23.7098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1883000 WRITING COORDINATES TO DCD FILE AT STEP 1883000 WRITING COORDINATES TO RESTART FILE AT STEP 1883000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1883000 FINISHED WRITING RESTART VELOCITIES SMD 1883100 -23.5496 -4.10355 -13.7279 0 -0 19.1009 PRESSURE: 1883100 -11291.5 247.473 272.942 247.473 -11439.5 128.969 284.269 146.027 -13395.5 GPRESSURE: 1883100 919.408 129.809 246.617 180.965 595.068 212.102 119.319 102.967 -1100.79 PRESSAVG: 1883100 735.095 4.37742 116.882 4.37742 546.67 157.41 128.056 174.282 -1304.99 GPRESSAVG: 1883100 737.087 8.55971 116.965 1.67083 545.267 153.091 120.545 179.317 -1296.44 ENERGY: 1883100 6479.1725 12234.6868 5061.6311 236.2461 -113268.4375 1214.7249 2.4774 0.0000 35461.4584 -52578.0403 310.6912 -88039.4987 -52392.4273 311.2591 -12042.1852 137.8966 454828.2987 -7.7426 -4.6954 SMD 1883200 -23.8354 -4.39039 -13.9085 0 -0 31.5768 PRESSURE: 1883200 -11410.2 243.559 283.769 243.559 -11374.3 536.422 287.853 548.864 -13326.4 GPRESSURE: 1883200 643.724 75.1348 87.8339 188.211 594.304 451.476 200.297 412.663 -1390.77 PRESSAVG: 1883200 724.44 93.1089 66.3463 93.1089 545.832 127.984 73.5942 140.224 -1235.05 GPRESSAVG: 1883200 721.205 101.737 60.8195 89.7505 554.189 130.454 73.2846 152.592 -1226.7 ENERGY: 1883200 6505.7322 12198.2813 5096.8053 232.1167 -113450.1236 1367.8689 1.4177 0.0000 35445.6923 -52602.2092 310.5531 -88047.9015 -52420.0116 310.7056 -12036.9802 -50.9124 454590.0220 11.7414 16.2313 SMD 1883300 -24.2364 -4.10844 -13.9764 0 -0 36.2259 PRESSURE: 1883300 -11328.2 44.4871 0.954237 44.4871 -11650.7 184.777 6.72204 196.069 -13071.1 GPRESSURE: 1883300 996.238 -66.0723 18.8295 -123.183 649.39 179.319 5.59351 139.426 -1064.88 PRESSAVG: 1883300 737.052 132.311 23.713 132.311 520.486 167.531 30.735 180.294 -1253.76 GPRESSAVG: 1883300 745.493 126.33 32.1214 135.414 518.343 176.277 24.1374 173.439 -1258.59 ENERGY: 1883300 6417.4198 12342.8071 5090.4156 270.4789 -113238.0849 1199.2803 1.6715 0.0000 35319.1909 -52596.8209 309.4448 -87916.0118 -52409.3973 310.3669 -12016.6810 193.5829 454080.0579 1.2589 1.7474 SMD 1883400 -24.4176 -4.20158 -13.6081 0 -0 10.5649 PRESSURE: 1883400 -11745.1 59.3066 -80.6013 59.3066 -11848.3 366.965 -81.7919 378.771 -13341.6 GPRESSURE: 1883400 608.66 201.813 -141.999 69.6666 586.531 218.587 -101.553 218.069 -1171.98 PRESSAVG: 1883400 779.129 114.754 49.6205 114.754 430.778 226.097 51.1825 238.763 -1181.85 GPRESSAVG: 1883400 780.191 121.86 43.3169 118.552 426.754 226.544 55.8717 227.652 -1187.95 ENERGY: 1883400 6538.6374 12263.1264 5055.1607 233.0058 -113226.1043 1225.3896 2.5111 0.0000 35343.9035 -52564.3699 309.6613 -87908.2734 -52378.9726 310.8767 -12311.6673 7.7364 454540.5148 9.3523 6.3330 SMD 1883500 -24.5248 -4.39143 -13.7599 0 -0 21.0477 PRESSURE: 1883500 -11516.8 323.777 74.8985 323.777 -11909.6 294.211 71.718 297.154 -12767.6 GPRESSURE: 1883500 659.636 46.991 -133.013 118.471 295.426 -45.7017 -254.111 124.57 -685.17 PRESSAVG: 1883500 785.591 100.678 123.381 100.678 392.304 156.715 125.626 164.639 -1088.97 GPRESSAVG: 1883500 781.274 88.894 121.757 101.285 389.881 147.327 123.462 165.452 -1090.96 ENERGY: 1883500 6506.2912 12298.9732 5007.6483 249.4562 -113386.3343 1264.1925 2.5908 0.0000 35401.0384 -52656.1436 310.1619 -88057.1821 -52468.0379 310.9662 -12064.6621 89.9642 454948.8972 29.6402 26.7313 SMD 1883600 -24.3541 -4.1041 -14.1442 0 -0 47.6784 PRESSURE: 1883600 -11593.8 -14.7401 258.876 -14.7401 -12024.9 146.907 255.488 147.525 -13553.1 GPRESSURE: 1883600 734.53 -184.375 100.786 -82.0727 131.735 133.758 20.2941 209.972 -1538.3 PRESSAVG: 1883600 662.443 140.736 168.628 140.736 438.646 185.726 165.488 187.091 -1145.17 GPRESSAVG: 1883600 661.391 141.099 169.114 122.478 438.946 185.538 171.455 190.754 -1142.43 ENERGY: 1883600 6412.5991 12352.4041 4999.8274 242.2849 -113187.8398 1106.1180 2.4875 0.0000 35293.2739 -52778.8448 309.2177 -88072.1187 -52584.9828 310.6676 -12390.6047 -224.0125 455562.2173 -14.6946 -14.0302 SMD 1883700 -23.3161 -3.97797 -13.5464 0 -0 6.07174 PRESSURE: 1883700 -11763.8 30.4535 422.843 30.4535 -11280.3 -547.662 404.931 -545.604 -13381 GPRESSURE: 1883700 476.956 -59.7959 292.407 88.7069 840.771 -207.277 199.901 -261.704 -1082.53 PRESSAVG: 1883700 683.502 63.9033 153.91 63.9033 570.164 74.9202 138.805 75.623 -1292.11 GPRESSAVG: 1883700 683.875 69.8785 157.611 67.9431 573.361 80.0179 141.668 79.8786 -1291.95 ENERGY: 1883700 6433.0611 12265.3543 5066.8189 237.8834 -113802.0451 1463.5412 3.3308 0.0000 35511.1137 -52820.9417 311.1263 -88332.0553 -52636.5182 309.6788 -12141.6751 78.3993 455378.8242 -12.8160 -11.5725 SMD 1883800 -23.3303 -3.86257 -13.1891 0 0 -18.8215 PRESSURE: 1883800 -11424.1 -42.4002 227.186 -42.4002 -12179 -164.875 214.629 -160.943 -13287 GPRESSURE: 1883800 595.032 -10.2087 279.718 29.299 118.638 -52.1034 215.051 -48.7193 -1150.19 PRESSAVG: 1883800 760.526 74.6632 100.949 74.6632 422 190.375 83.039 193.233 -1165.03 GPRESSAVG: 1883800 755.32 78.1016 99.5331 88.4714 421.384 186.339 83.117 185.016 -1160.55 ENERGY: 1883800 6479.7007 12152.0483 5095.5709 252.1538 -113659.7856 1414.0159 2.3949 0.0000 35552.0680 -52711.8331 311.4851 -88263.9011 -52525.3168 310.4577 -12296.6878 -145.5072 454995.7808 5.8321 5.3840 SMD 1883900 -23.7556 -3.52221 -13.4234 0 0 -2.61216 PRESSURE: 1883900 -11304.2 -54.6663 450.085 -54.6663 -12170.4 -37.9057 438.171 -36.3537 -13398.7 GPRESSURE: 1883900 974.56 -78.3652 261.599 -181.813 261.539 -16.3382 337.378 104.296 -1445.36 PRESSAVG: 1883900 719.99 33.5737 175.051 33.5737 477.334 13.5959 164.419 16.3698 -1215.53 GPRESSAVG: 1883900 721.467 28.0169 180.406 30.9758 481.342 12.9576 154.4 23.1617 -1225.72 ENERGY: 1883900 6535.1278 12172.2599 5042.0070 250.1978 -113483.6163 1227.5767 1.9615 0.0000 35459.3614 -52795.1242 310.6729 -88254.4856 -52613.8878 311.0318 -12291.1238 -69.7528 455282.0321 -6.0694 -7.6382 SMD 1884000 -23.8958 -3.68145 -13.544 0 -0 5.69838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1884000 -11398.4 377.248 537.175 377.248 -11425.3 418.23 541.444 406.422 -13246.2 GPRESSURE: 1884000 954.505 194.626 264.278 142.878 739.138 104.006 323.08 172.18 -1288.64 PRESSAVG: 1884000 772.976 41.2978 179.531 41.2978 500.872 179.293 176.689 174.278 -1246.95 GPRESSAVG: 1884000 779.621 31.3133 169.384 33.1522 496.282 180.257 175.762 165.09 -1248.56 TIMING: 1884000 CPU: 43849.8, 0.0231173/step Wall: 43849.8, 0.0231173/step, 26.4308 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1884000 6530.7325 12257.2033 5006.4062 230.4760 -113692.0923 1400.1889 2.1198 0.0000 35478.9888 -52785.9768 310.8448 -88264.9656 -52594.5302 311.0222 -12023.3349 134.9996 454996.5449 8.9647 9.1154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1884000 WRITING COORDINATES TO DCD FILE AT STEP 1884000 WRITING COORDINATES TO RESTART FILE AT STEP 1884000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1884000 FINISHED WRITING RESTART VELOCITIES SMD 1884100 -23.9813 -3.824 -13.2079 0 0 -17.7246 PRESSURE: 1884100 -11209.5 134.038 505.49 134.038 -11395.1 77.4181 510.126 63.0733 -13108 GPRESSURE: 1884100 780.98 83.2098 485.033 -120.347 590.586 109.853 408.696 44.8384 -1158.65 PRESSAVG: 1884100 726.178 68.7158 189.638 68.7158 441.957 67.6334 189.007 49.7016 -1217.02 GPRESSAVG: 1884100 722.51 74.2378 200.289 70.1673 445.536 64.1064 193.443 53.7306 -1212.22 ENERGY: 1884100 6529.7120 12153.6109 5060.9556 228.4425 -113330.0976 1121.3998 2.8631 0.0000 35446.1544 -52786.9593 310.5572 -88233.1137 -52602.8269 311.0586 -11904.2199 70.9732 454869.3908 -16.2944 -14.7243 SMD 1884200 -23.6804 -3.73033 -13.1902 0 0 -19.0247 PRESSURE: 1884200 -11602.4 16.3934 288.439 16.3934 -11512.5 -125.745 289.59 -133.863 -13650.1 GPRESSURE: 1884200 434.117 37.3101 438.953 -28.157 264.458 -111.694 298.807 -70.6183 -1496.21 PRESSAVG: 1884200 694.091 162.199 268.197 162.199 524.27 9.77804 270.47 -0.662952 -1231.33 GPRESSAVG: 1884200 692.991 172.561 262.778 162.816 525.708 11.3709 273.221 9.48342 -1224 ENERGY: 1884200 6463.3356 12340.6853 5038.8782 255.6129 -113098.2438 1114.6115 2.0414 0.0000 35063.0132 -52820.0658 307.2003 -87883.0790 -52632.5551 309.4541 -12254.9747 -265.8772 455678.4165 -4.3216 -1.7655 LDB: ============= START OF LOAD BALANCING ============== 43898.9 LDB: ============== END OF LOAD BALANCING =============== 43898.9 SMD 1884300 -23.3102 -3.45616 -13.6842 0 -0 15.23 PRESSURE: 1884300 -11601.2 176.045 312.2 176.045 -11776.8 103.502 313.496 93.9105 -13725.4 GPRESSURE: 1884300 696.245 125.246 359.834 37.7963 534.601 194.826 409.497 220.456 -1355.66 PRESSAVG: 1884300 748.21 -0.886694 207.014 -0.886694 503.703 40.6697 209.449 31.7175 -1188.41 GPRESSAVG: 1884300 753.148 -0.154374 212.38 3.90381 505.334 42.15 204.163 35.1399 -1192.15 ENERGY: 1884300 6342.1913 12271.4001 5000.1571 242.6977 -113394.5104 1116.9962 1.7782 0.0000 35595.4762 -52823.8135 311.8654 -88419.2897 -52627.2956 310.2226 -12367.8113 -41.6046 455938.0107 21.1674 22.1110 LDB: ============= START OF LOAD BALANCING ============== 43901.2 LDB: TIME 43901.2 LOAD: AVG 1.54244 MAX 1.5921 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25763 LDB: TIME 43901.2 LOAD: AVG 1.54244 MAX 1.5921 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25763 LDB: ============== END OF LOAD BALANCING =============== 43901.2 SMD 1884400 -23.1048 -3.08946 -13.8675 0 -0 27.8977 PRESSURE: 1884400 -11565.9 171.266 232.641 171.266 -11846.8 -88.8547 234.432 -94.9118 -13846.8 GPRESSURE: 1884400 769.474 -159.241 22.5639 113.681 622.707 165.545 54.7373 15.296 -1504.09 PRESSAVG: 1884400 697.519 32.6657 253.521 32.6657 424.274 57.8788 256.345 46.9629 -1297.05 GPRESSAVG: 1884400 697.837 26.9976 251.502 34.6032 421.098 62.9303 258.113 43.0616 -1297.44 ENERGY: 1884400 6452.6217 12316.6481 4982.8169 252.6862 -113359.5913 1189.3929 1.2262 0.0000 35410.1159 -52754.0835 310.2414 -88164.1993 -52566.9194 310.8248 -12419.8407 -37.3023 455339.2488 -58.4200 -59.5027 SMD 1884500 -23.1323 -3.07464 -13.7369 0 -0 18.7554 PRESSURE: 1884500 -11719.4 87.0742 100.606 87.0742 -11601.1 -85.8491 107.289 -83.2197 -13025.1 GPRESSURE: 1884500 956.261 148.682 197.216 164.565 763.752 48.8988 42.8181 -216.67 -802.123 PRESSAVG: 1884500 773.158 0.394841 186.204 0.394841 528.727 26.6853 192.718 23.4898 -1283.41 GPRESSAVG: 1884500 776.685 -2.11166 184.392 -3.98045 526.412 28.2311 187.192 27.0727 -1287.41 ENERGY: 1884500 6476.5706 12324.2431 4993.6894 249.4908 -113710.1745 1431.2711 1.6181 0.0000 35461.8420 -52771.4493 310.6946 -88233.2913 -52581.1797 310.4674 -12115.2156 305.9636 454839.9428 6.1577 5.2296 SMD 1884600 -23.266 -2.80685 -13.92 0 -0 31.4012 PRESSURE: 1884600 -12337.8 34.6474 -112.62 34.6474 -11767.5 -312.93 -108.562 -318.711 -13498.5 GPRESSURE: 1884600 375.884 374.346 -106.224 248.856 384.207 -146.58 -153.211 -211.693 -1434 PRESSAVG: 1884600 705.441 108.065 154.93 108.065 402.683 -36.3226 160.809 -37.1188 -1162.57 GPRESSAVG: 1884600 706.972 111.087 153.714 108.639 404.966 -38.8304 170.668 -39.9573 -1161.5 ENERGY: 1884600 6501.6826 12334.1882 5045.5243 255.1593 -113321.1423 1211.6558 2.3565 0.0000 35135.3063 -52835.2692 307.8337 -87970.5756 -52649.1283 310.0135 -12534.5685 -224.6376 456481.9975 -18.1488 -16.5205 SMD 1884700 -23.4631 -3.33921 -13.8727 0 -0 28.0479 PRESSURE: 1884700 -11437.9 53.3716 147.732 53.3716 -11764.7 127.672 144.678 124.226 -12669 GPRESSURE: 1884700 924.035 110.084 95.2995 -185.923 756.456 174.341 216.635 103.103 -644.679 PRESSAVG: 1884700 541.398 75.1918 95.7891 75.1918 546.662 17.408 97.1039 13.4774 -1108.12 GPRESSAVG: 1884700 535.307 76.7164 93.5547 75.7367 546.032 12.9125 95.6709 14.6478 -1110.74 ENERGY: 1884700 6481.1486 12336.7672 5072.4149 252.0999 -113383.4490 1260.9807 3.2763 0.0000 35256.5169 -52720.2445 308.8957 -87976.7614 -52532.9545 310.0199 -11957.2082 345.2708 455648.2681 -6.6865 -9.8021 SMD 1884800 -23.7768 -3.81266 -13.761 0 -0 20.2214 PRESSURE: 1884800 -11723.8 -167.617 27.8458 -167.617 -11880 50.6574 13.3996 52.3967 -12639.9 GPRESSURE: 1884800 628.312 -184.837 15.9564 -140.142 490.854 32.5752 79.3608 144.868 -903.105 PRESSAVG: 1884800 603.858 52.9647 208.22 52.9647 467.578 37.0031 201.615 32.8626 -1050.43 GPRESSAVG: 1884800 604.868 49.726 207.783 53.2734 469.538 40.6919 195.739 21.7925 -1052.66 ENERGY: 1884800 6421.8877 12323.0023 5055.0885 252.5206 -113225.1373 1062.6049 2.8468 0.0000 35452.3077 -52654.8789 310.6111 -88107.1866 -52462.2584 309.9087 -12081.2552 72.0203 455444.0585 7.0006 7.2494 SMD 1884900 -23.9829 -3.65745 -13.5735 0 -0 7.12466 PRESSURE: 1884900 -12045.1 47.217 246.005 47.217 -12183.8 -128.706 245.706 -118.872 -13638.4 GPRESSURE: 1884900 441.96 130.681 46.3186 150.965 121.159 -18.9069 -105.878 16.8083 -1579.8 PRESSAVG: 1884900 632.837 42.1422 99.7726 42.1422 511.408 -23.7072 91.925 -16.0866 -1100.1 GPRESSAVG: 1884900 633.486 36.1683 99.9447 38.3872 510.203 -27.7786 99.6804 -15.0349 -1088.21 ENERGY: 1884900 6519.0780 12260.1044 5094.6543 256.1639 -113499.2738 1254.5324 2.2437 0.0000 35389.5580 -52722.9390 310.0613 -88112.4970 -52536.6738 311.0341 -12622.4519 -338.8932 455271.5911 14.7136 18.4937 SMD 1885000 -23.7924 -3.30473 -13.6209 0 -0 10.3431 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1885000 -11881.2 -145.213 663.957 -145.213 -11562 209.975 670.551 206.526 -13202.8 GPRESSURE: 1885000 802.756 145.223 166.718 149.116 721.812 -33.5926 289.044 -4.02135 -1070.88 PRESSAVG: 1885000 610.58 34.2856 23.9775 34.2856 579.807 24.5921 27.3568 28.1825 -1159.38 GPRESSAVG: 1885000 614.133 46.3185 17.4369 32.6131 574.098 22.7058 17.9388 34.5386 -1163.34 TIMING: 1885000 CPU: 43873, 0.0232711/step Wall: 43873, 0.0232711/step, 26.6001 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1885000 6461.5438 12289.2320 5094.4523 261.6469 -113371.8047 1196.0495 1.1734 0.0000 35404.7972 -52662.9097 310.1948 -88067.7068 -52476.2429 310.6569 -12215.3462 151.2302 454625.8529 10.3357 8.2985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1885000 WRITING COORDINATES TO DCD FILE AT STEP 1885000 WRITING COORDINATES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART VELOCITIES SMD 1885100 -23.6408 -3.02116 -13.8005 0 -0 22.7577 PRESSURE: 1885100 -12052.3 -46.5748 221.952 -46.5748 -11965.1 328.18 234.226 330.943 -13419 GPRESSURE: 1885100 420.341 89.501 137.938 22.3233 228.551 96.516 105.089 121.23 -1126.93 PRESSAVG: 1885100 674.52 -9.92978 62.6002 -9.92978 454.928 90.533 70.8854 87.2653 -1182.41 GPRESSAVG: 1885100 672.21 -7.16499 66.0158 -2.04437 457.239 92.9957 80.8661 84.2538 -1184.77 ENERGY: 1885100 6476.6288 12287.7656 5141.1452 251.5452 -113264.6415 1092.9499 1.5651 0.0000 35446.9947 -52566.0469 310.5645 -88013.0416 -52378.2531 310.6446 -12478.7887 -159.3447 454706.3910 -17.6530 -18.4419 SMD 1885200 -23.5687 -3.2511 -13.6212 0 -0 10.2256 PRESSURE: 1885200 -12010.3 -33.8921 400.405 -33.8921 -12014.4 -4.95735 404.569 -0.34213 -13157.9 GPRESSURE: 1885200 431.494 -5.52191 224.715 33.2294 296.805 -88.3561 29.1679 -237.346 -1047.9 PRESSAVG: 1885200 740.594 25.5892 154.589 25.5892 534.226 54.7482 166.223 57.7363 -1195.33 GPRESSAVG: 1885200 738.984 20.4351 158.62 16.94 530.078 61.3432 165.991 60.267 -1193.28 ENERGY: 1885200 6487.6262 12304.8045 5116.2652 248.5185 -113133.7041 966.4661 1.5420 0.0000 35445.3499 -52563.1316 310.5501 -88008.4815 -52377.9927 311.2155 -12394.2262 -106.5349 455035.9187 26.4977 25.2596 SMD 1885300 -23.8208 -3.76715 -13.9667 0 -0 34.163 PRESSURE: 1885300 -11560.7 -53.9981 272.711 -53.9981 -12124.6 -102.757 267.454 -101.497 -12854.9 GPRESSURE: 1885300 947.826 -34.4268 119.978 -65.3115 246.727 94.0055 -33.6748 -112.962 -814.385 PRESSAVG: 1885300 722.896 -6.90966 199.623 -6.90966 373.856 115.629 199.224 119.102 -1020.34 GPRESSAVG: 1885300 711.959 -19.4912 209.174 -3.54381 384.545 116.432 188.521 123.414 -1018.11 ENERGY: 1885300 6484.3202 12330.8871 5060.5783 260.8415 -113177.9726 1084.0346 1.5586 0.0000 35306.7722 -52648.9802 309.3360 -87955.7524 -52466.3325 311.0252 -12180.0574 126.7224 455033.3898 25.4704 26.1321 SMD 1885400 -23.8739 -3.99604 -14.2338 0 -0 52.6479 PRESSURE: 1885400 -11134.2 414.685 698.144 414.685 -11550.6 451.792 696.288 450.136 -13331.5 GPRESSURE: 1885400 1157.12 291.771 499.803 399.179 628.644 357.676 300.51 195.578 -1188.22 PRESSAVG: 1885400 758.855 3.07202 198.388 3.07202 507.848 119.747 194.504 119.4 -1272.83 GPRESSAVG: 1885400 765.026 20.4579 182.372 -2.91967 495.712 117.752 213.704 111.977 -1280.45 ENERGY: 1885400 6473.3673 12402.1682 5118.9924 243.8203 -113581.2412 1302.2875 1.9949 0.0000 35371.6096 -52667.0011 309.9040 -88038.6107 -52482.6871 310.9208 -12005.4262 199.1845 454545.1340 -2.0420 -6.5694 SMD 1885500 -23.7107 -3.51588 -14.0573 0 -0 40.3182 PRESSURE: 1885500 -11084.6 202.763 85.1445 202.763 -11579.4 14.0062 96.4797 9.5818 -12807.5 GPRESSURE: 1885500 891.176 83.9802 -48.7374 -19.9031 478.918 89.7941 4.04529 41.3649 -885.334 PRESSAVG: 1885500 766.769 6.7778 164.183 6.7778 474.293 114.837 167.917 112.408 -1224.03 GPRESSAVG: 1885500 755.198 9.01017 172.983 3.70183 485.973 106.487 152.354 114.899 -1225.9 ENERGY: 1885500 6437.2211 12287.0112 5109.4297 277.0361 -113372.8533 1190.7198 3.6815 0.0000 35406.8083 -52660.9457 310.2124 -88067.7540 -52466.7542 311.1947 -11823.8326 161.5866 455087.4995 5.6758 5.0893 SMD 1885600 -23.5185 -3.25695 -13.7084 0 -0 16.0105 PRESSURE: 1885600 -10896.5 111.537 171.906 111.537 -11138.5 -259.937 183.566 -265.496 -13344.6 GPRESSURE: 1885600 719.767 -83.2196 188.657 -137.112 756.203 82.4981 -68.5467 -107.6 -1555.81 PRESSAVG: 1885600 804.32 0.528638 117.935 0.528638 446.741 36.0816 129.556 29.1783 -1255.18 GPRESSAVG: 1885600 803.573 -10.6643 103.19 9.02796 437.099 47.2845 142.965 34.0604 -1242.56 ENERGY: 1885600 6454.3682 12347.7348 5099.2802 254.0680 -113408.9677 1177.2518 1.6572 0.0000 35402.1031 -52672.5044 310.1712 -88074.6075 -52485.4599 310.7231 -11793.2050 -26.6145 455276.8894 -1.3715 -0.6298 SMD 1885700 -23.4662 -2.79818 -13.3738 0 0 -7.30729 PRESSURE: 1885700 -11368.4 -83.7814 240.966 -83.7814 -11801.8 -59.3525 250.7 -61.5858 -13390.7 GPRESSURE: 1885700 679.685 110.624 45.4476 13.6996 354.482 37.4413 -75.6209 109.083 -1232.61 PRESSAVG: 1885700 790.082 41.8709 -45.7502 41.8709 463.82 46.4886 -36.8675 40.3383 -1222.22 GPRESSAVG: 1885700 805.105 45.8401 -41.1469 52.27 475.368 41.6366 -43.8417 40.1106 -1224 ENERGY: 1885700 6486.3715 12333.1045 5093.4833 236.5497 -113669.7933 1411.7637 2.2935 0.0000 35356.4288 -52749.7984 309.7710 -88106.2271 -52564.6562 310.8142 -12187.0074 -66.1493 455547.6068 10.5601 18.8229 SMD 1885800 -23.5992 -3.12133 -13.5019 0 -0 1.52402 PRESSURE: 1885800 -11060.4 89.3759 280.55 89.3759 -11637 138.896 297.82 133.25 -12926.6 GPRESSURE: 1885800 1010.97 94.7609 143.048 85.4702 640.891 352.376 169.863 229.678 -585.218 PRESSAVG: 1885800 773.31 -34.1107 111.252 -34.1107 512.479 96.8382 126.015 92.87 -1249.71 GPRESSAVG: 1885800 771.445 -32.3104 118.519 -37.7465 511.229 95.1799 119.743 91.1533 -1247.46 ENERGY: 1885800 6401.5878 12315.1226 5072.0090 241.7021 -113698.7497 1370.1827 3.1705 0.0000 35479.4431 -52815.5320 310.8488 -88294.9751 -52617.8891 310.5154 -11874.6608 355.5478 455254.9752 12.0267 11.7396 SMD 1885900 -24.0289 -3.51268 -13.5712 0 -0 6.26708 PRESSURE: 1885900 -10970.2 -220.622 185.424 -220.622 -11013.4 156.057 205.001 156.829 -13033.1 GPRESSURE: 1885900 1085.76 -44.2659 86.9081 23.9065 893.993 285.951 103.364 261.125 -712.545 PRESSAVG: 1885900 714.93 37.8484 113.119 37.8484 477.106 128.469 131.277 123.893 -1222.28 GPRESSAVG: 1885900 716.631 33.315 117.942 35.0139 465.639 133.217 140.484 119.891 -1229.18 ENERGY: 1885900 6388.7327 12252.8270 5088.5889 272.8628 -113585.2022 1484.8146 3.5355 0.0000 35298.8201 -52795.0207 309.2663 -88093.8408 -52605.7367 310.4224 -11672.2109 422.4018 456038.8253 -10.0810 -15.6359 SMD 1886000 -23.6609 -3.14145 -13.8742 0 -0 27.2491 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1886000 -11644.9 -331.75 170.409 -331.75 -11445.4 110.019 166.168 107.954 -13658.8 GPRESSURE: 1886000 827.75 83.6493 55.313 -154.466 380.221 195.675 190.15 170.874 -1343.15 PRESSAVG: 1886000 634.889 57.5331 130.42 57.5331 479.801 49.7343 133.208 47.931 -1177.99 GPRESSAVG: 1886000 635.247 65.2737 123.51 65.5735 486.334 45.2606 128.001 43.3784 -1171.14 TIMING: 1886000 CPU: 43896.2, 0.0231775/step Wall: 43896.2, 0.0231775/step, 26.4868 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1886000 6353.0456 12266.0786 5091.3482 267.0135 -113397.5238 1271.7799 1.4906 0.0000 35346.7432 -52800.0242 309.6862 -88146.7674 -52607.9761 310.2602 -12249.7051 -45.0585 456150.8580 -21.1017 -16.5182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1886000 WRITING COORDINATES TO DCD FILE AT STEP 1886000 WRITING COORDINATES TO RESTART FILE AT STEP 1886000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1886000 FINISHED WRITING RESTART VELOCITIES SMD 1886100 -23.3001 -3.1545 -13.6967 0 -0 14.851 PRESSURE: 1886100 -11022.6 -365.04 255.324 -365.04 -11961.5 -104.171 251.966 -103.494 -13872.6 GPRESSURE: 1886100 1112.06 -31.0434 40.8732 -39.3658 477.293 28.6756 40.6571 -72.1363 -1808.3 PRESSAVG: 1886100 799.432 -39.2436 200.301 -39.2436 469.781 25.7986 198.704 23.0102 -1165.88 GPRESSAVG: 1886100 797.566 -34.5881 193.556 -51.0372 471.553 22.9892 194.104 24.5043 -1171.24 ENERGY: 1886100 6398.9745 12353.7326 5071.6426 235.7457 -113552.6617 1257.5816 0.7272 0.0000 35390.1023 -52844.1551 310.0661 -88234.2574 -52660.0302 310.2281 -12285.5540 -72.9846 455134.8386 34.4453 32.6269 SMD 1886200 -22.97 -3.13668 -13.7141 0 -0 15.9845 PRESSURE: 1886200 -11715.3 -38.4112 124.922 -38.4112 -11575.9 -443.506 125.696 -447.013 -13408.7 GPRESSURE: 1886200 592.052 20.0098 125.871 89.3463 881.478 -155.915 125.788 -127.135 -1163.77 PRESSAVG: 1886200 829.036 -34.0425 36.6493 -34.0425 367.765 -27.8065 36.4901 -30.5245 -1163.4 GPRESSAVG: 1886200 830.076 -45.8655 51.1038 -39.5023 364.69 -24.9226 36.8814 -25.4866 -1163.17 ENERGY: 1886200 6351.5066 12223.3327 5044.6300 263.8619 -113197.0708 1133.0738 0.2145 0.0000 35183.2883 -52997.1630 308.2541 -88180.4513 -52805.1470 310.1772 -12233.2827 103.2538 455537.0535 11.1327 10.5315 SMD 1886300 -23.3611 -3.7458 -13.2599 0 0 -15.6397 PRESSURE: 1886300 -12062.3 134.325 0.192331 134.325 -11875.5 243.62 7.66519 240.879 -13547.2 GPRESSURE: 1886300 300.141 25.8952 82.8399 25.6497 367.82 161.373 -61.1274 209.128 -1378.15 PRESSAVG: 1886300 697.616 -23.0604 170.239 -23.0604 417.823 -16.428 175.331 -17.8924 -1141.24 GPRESSAVG: 1886300 694.587 -29.2717 154.443 -22.5708 419.789 -14.9288 184.153 -16.6968 -1145.71 ENERGY: 1886300 6443.3006 12386.8627 5062.5460 245.7531 -113198.2315 888.9823 0.4298 0.0000 35207.1500 -52963.2071 308.4632 -88170.3571 -52771.9807 309.1695 -12494.9858 -236.7299 455540.3611 -8.5994 -10.4440 SMD 1886400 -23.8832 -3.78043 -13.4159 0 0 -4.87033 PRESSURE: 1886400 -11280.4 159.443 183.707 159.443 -11818.7 154.859 186.628 156.633 -12610.4 GPRESSURE: 1886400 985.523 72.9809 43.8687 276.418 581.747 -21.2665 185.687 10.8985 -707.789 PRESSAVG: 1886400 748.876 89.5321 -2.55334 89.5321 384.143 41.6361 0.0738012 40.8275 -1137.29 GPRESSAVG: 1886400 743.69 90.4116 14.7662 85.5571 383.302 39.133 -6.00427 37.1464 -1130.62 ENERGY: 1886400 6348.1521 12301.3678 5049.6689 242.8758 -113379.9660 1107.0286 0.4522 0.0000 35485.5106 -52844.9101 310.9020 -88330.4207 -52653.2204 310.5435 -11903.1575 286.4937 455083.8273 -1.4235 -1.2081 SMD 1886500 -23.7113 -3.60231 -13.3583 0 0 -8.94321 PRESSURE: 1886500 -12421.1 115.319 186.106 115.319 -12050.3 239.432 193.081 240.359 -14083.4 GPRESSURE: 1886500 152.448 24.9251 -22.5597 163.175 215.828 -42.5045 138.849 -11.9171 -1701.78 PRESSAVG: 1886500 759.367 -18.633 99.9046 -18.633 404.84 73.4625 102.217 73.8165 -1211.36 GPRESSAVG: 1886500 765.663 -3.88743 92.9764 -11.7471 402.613 77.7946 105.423 85.323 -1205.85 ENERGY: 1886500 6358.2003 12275.3615 5085.6382 250.5275 -113459.6182 1219.3646 0.8612 0.0000 35365.4522 -52904.2127 309.8501 -88269.6650 -52719.4174 310.2116 -12851.6036 -444.4999 455502.5892 -15.7172 -12.5252 SMD 1886600 -23.4676 -3.76306 -12.9941 0 0 -34.3125 PRESSURE: 1886600 -11641.1 -132.018 587.791 -132.018 -11758.9 155.217 599.814 150.362 -13015.9 GPRESSURE: 1886600 849.678 26.9223 278.886 -118.779 613.584 126.49 334.74 106.396 -812.599 PRESSAVG: 1886600 587.179 46.5169 172.461 46.5169 576.815 52.6769 180.733 53.1396 -1177.78 GPRESSAVG: 1886600 583.613 47.5679 173.368 39.6886 577.616 53.4964 181.065 40.9838 -1181.82 ENERGY: 1886600 6452.4092 12261.5622 5066.4945 247.7136 -113476.7070 1272.7039 1.7717 0.0000 35220.5332 -52953.5187 308.5804 -88174.0519 -52766.5175 309.8146 -12138.6257 216.8878 454832.2349 -4.5972 -6.8639 SMD 1886700 -23.5602 -3.56088 -12.8234 0 0 -46.2477 PRESSURE: 1886700 -11454.8 491.495 493.17 491.495 -11370 94.6507 497.708 97.8934 -13328 GPRESSURE: 1886700 649.495 115.255 300.808 200.244 708.381 -22.5782 458.207 10.658 -1208.14 PRESSAVG: 1886700 697.829 134.229 142.462 134.229 591.675 117.417 150.628 119.192 -1205.7 GPRESSAVG: 1886700 696.284 128.789 140.311 144.228 589.628 114.664 156.09 124.768 -1207.95 ENERGY: 1886700 6407.5458 12298.1595 5056.6790 270.8086 -113477.0043 1264.0514 1.1180 0.0000 35349.9669 -52828.6750 309.7144 -88178.6419 -52641.6700 309.0989 -12050.9583 49.9109 454440.7199 27.9351 25.9881 SMD 1886800 -24.3511 -3.39519 -12.3952 0 0 -76.0656 PRESSURE: 1886800 -10863.5 53.979 280.602 53.979 -11146.5 -160.661 293.916 -152.847 -13483.6 GPRESSURE: 1886800 1285.2 87.8851 169.69 -16.7872 1103.67 -152.632 262.362 -39.3415 -862.01 PRESSAVG: 1886800 653.909 62.6345 234.191 62.6345 464.031 49.3806 245.377 53.1702 -1241.12 GPRESSAVG: 1886800 656.783 59.2056 242.43 66.9952 469.73 53.057 230.044 56.5661 -1239.7 ENERGY: 1886800 6386.3177 12369.9925 5122.5000 268.1167 -113608.8448 1366.2534 1.4679 0.0000 35330.2487 -52763.9480 309.5417 -88094.1967 -52579.4435 309.8089 -11831.2123 508.9549 453390.3725 -41.0602 -37.7284 SMD 1886900 -24.3891 -3.83424 -12.3955 0 0 -76.1162 PRESSURE: 1886900 -11409.2 -399.104 -263.228 -399.104 -11997.6 52.1749 -255.28 62.5243 -13542.6 GPRESSURE: 1886900 611.301 -166.794 60.5417 -198.074 232.06 -78.2077 -78.0888 10.5489 -1291.61 PRESSAVG: 1886900 722.827 -41.5696 215.22 -41.5696 480.871 48.2185 222.455 56.418 -1127.44 GPRESSAVG: 1886900 722.05 -25.6198 210.468 -39.9959 485.569 50.0373 225.37 51.1908 -1133.56 ENERGY: 1886900 6353.8690 12390.8628 5072.0712 235.6092 -113025.9212 1000.5529 1.9148 0.0000 35134.3567 -52836.6848 307.8254 -87971.0414 -52652.4641 309.9151 -12316.4640 -149.4158 455610.8171 25.4198 24.6858 SMD 1887000 -23.8917 -4.23656 -12.7115 0 0 -54.23 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1887000 -11905.6 -71.8977 71.8369 -71.8977 -12338.5 -150.183 80.8875 -148.567 -13975.7 GPRESSURE: 1887000 460.377 -75.6222 62.5342 -92.3671 203.557 -0.119817 67.0264 -36.1778 -1687.32 PRESSAVG: 1887000 704.858 79.2084 141.73 79.2084 469.758 -28.2017 147.952 -18.9969 -1241.49 GPRESSAVG: 1887000 709.086 69.0823 146.967 74.7061 459.453 -30.5962 147.385 -18.7786 -1242.65 TIMING: 1887000 CPU: 43919.4, 0.0232155/step Wall: 43919.4, 0.0232155/step, 26.5237 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1887000 6377.7937 12424.7523 5091.5432 267.2018 -113644.5950 1371.8766 1.4064 0.0000 35294.1777 -52815.8433 309.2256 -88110.0210 -52632.4211 309.4897 -12739.9256 -341.1271 455435.1179 -22.2926 -24.7038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1887000 WRITING COORDINATES TO DCD FILE AT STEP 1887000 WRITING COORDINATES TO RESTART FILE AT STEP 1887000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1887000 FINISHED WRITING RESTART VELOCITIES SMD 1887100 -23.39 -4.75665 -12.8189 0 0 -46.8334 PRESSURE: 1887100 -11530.1 422.014 98.1918 422.014 -11080.2 -363.089 106.028 -354.728 -13115.5 GPRESSURE: 1887100 993.356 192.844 62.0728 178.828 1034.96 -6.22638 77.8852 50.8456 -855.166 PRESSAVG: 1887100 691.082 50.5679 104.49 50.5679 471.883 -16.7892 112.657 -13.7893 -1110.97 GPRESSAVG: 1887100 691.152 42.0713 96.4119 45.7198 472.241 -16.8564 121.685 -13.2815 -1112.22 ENERGY: 1887100 6417.7020 12435.4687 5048.3234 249.9817 -113414.5968 1333.7243 1.2757 0.0000 35146.5255 -52781.5956 307.9320 -87928.1211 -52589.7343 309.9568 -11908.6052 391.0509 455487.6582 17.3311 17.0592 SMD 1887200 -23.6165 -4.42103 -12.7177 0 0 -53.9397 PRESSURE: 1887200 -12255.6 134.181 363.56 134.181 -12330.5 -2.05495 381.25 -2.94725 -13426.9 GPRESSURE: 1887200 376.498 159.491 251.275 160.101 -196.479 12.0978 203.901 -60.8913 -1541.32 PRESSAVG: 1887200 644.383 75.1218 166.219 75.1218 544.359 -5.2624 176.941 -3.54537 -1138.53 GPRESSAVG: 1887200 645.198 70.304 169.458 76.6149 539.147 7.92483 167.348 -13.1782 -1138.73 ENERGY: 1887200 6497.9260 12366.5041 5100.1528 269.3694 -113481.3294 1182.8073 1.2024 0.0000 35320.1805 -52743.1869 309.4535 -88063.3674 -52557.0387 309.9906 -12671.0136 -453.7670 455211.2937 16.7389 15.2036 SMD 1887300 -23.4895 -4.1058 -12.7493 0 0 -51.8072 PRESSURE: 1887300 -11649.7 -14.6418 111.553 -14.6418 -11160.2 138.258 132.97 144.311 -12466.7 GPRESSURE: 1887300 857.518 109.918 178.186 144.256 998.021 90.7949 112.868 -12.418 -623.961 PRESSAVG: 1887300 609.271 59.8823 148.701 59.8823 570.271 -67.8329 169.312 -64.5818 -1192.67 GPRESSAVG: 1887300 603.601 80.5376 154.456 54.4437 576.036 -75.4603 177.398 -62.6906 -1195.04 ENERGY: 1887300 6418.2688 12507.8844 5036.1278 229.0573 -113673.0132 1296.4552 1.7873 0.0000 35452.6580 -52730.7744 310.6141 -88183.4325 -52543.8323 310.6076 -11758.8862 410.5260 454080.2841 -4.3767 -5.1341 SMD 1887400 -23.1507 -3.82152 -12.9724 0 0 -36.381 PRESSURE: 1887400 -11377.4 137.494 -48.1974 137.494 -11088.5 93.6356 -25.7164 91.3119 -12998 GPRESSURE: 1887400 1178.36 108.995 -66.5412 53.3384 935.252 175.668 300.756 254.877 -706.89 PRESSAVG: 1887400 600.314 50.337 133.526 50.337 599.666 -57.9729 160.471 -57.379 -1215.37 GPRESSAVG: 1887400 604.562 32.1 135.072 67.4581 603.54 -62.4158 147.72 -50.4733 -1204.4 ENERGY: 1887400 6422.2133 12327.6235 5062.3199 239.9485 -113652.6418 1440.6174 1.4101 0.0000 35404.3559 -52754.1532 310.1909 -88158.5091 -52566.5380 311.1155 -11821.3009 468.9081 453671.8222 -5.1303 1.2332 SMD 1887500 -23.4185 -2.97449 -13.468 0 0 -2.01578 PRESSURE: 1887500 -11364.5 280.762 189.578 280.762 -11391.5 17.1436 206.626 16.8148 -13370.3 GPRESSURE: 1887500 1020.55 310.252 174.456 109.177 784.758 200.517 115.123 -83.942 -1173.89 PRESSAVG: 1887500 660.122 179.43 56.9021 179.43 514.396 31.823 74.9523 31.9828 -1196.47 GPRESSAVG: 1887500 654.515 191.248 44.9571 165.904 514.019 25.5174 92.5039 31.4251 -1196.28 ENERGY: 1887500 6343.8221 12367.5051 5105.5162 266.3606 -113430.6059 1233.8008 2.0868 0.0000 35311.0160 -52800.4983 309.3732 -88111.5143 -52616.8085 310.9244 -12042.1277 210.4703 454361.4896 -7.3179 -9.2477 SMD 1887600 -23.5266 -2.7626 -14.1445 0 -0 44.9194 PRESSURE: 1887600 -11642.8 121.789 265.849 121.789 -11749.7 266.038 274.718 271.124 -13458.5 GPRESSURE: 1887600 727.474 102.909 82.9529 64.2023 531.447 326.691 222.847 93.4975 -1122.05 PRESSAVG: 1887600 674.696 49.4271 -40.1811 49.4271 487.832 95.3858 -25.5434 96.2708 -1107.74 GPRESSAVG: 1887600 679.481 38.889 -46.7181 57.2604 483.826 90.6742 -30.0804 90.0982 -1108.17 ENERGY: 1887600 6457.2284 12370.9777 5087.5527 258.0482 -113440.0703 1204.8976 1.8156 0.0000 35281.3757 -52778.1742 309.1135 -88059.5500 -52597.4858 310.7013 -12283.6659 45.6224 454927.6994 18.2615 18.3789 SMD 1887700 -23.2513 -3.21981 -14.9324 0 -0 99.5924 PRESSURE: 1887700 -12029.6 7.32002 191.636 7.32002 -12269.7 87.2836 191.047 90.5522 -13493.4 GPRESSURE: 1887700 173.447 55.3815 -10.7946 103.762 229.992 55.5517 190.235 104.347 -1278.62 PRESSAVG: 1887700 683.316 96.4238 71.9662 96.4238 442.607 45.3629 79.2644 51.4091 -1147.41 GPRESSAVG: 1887700 684.369 91.7059 81.5339 83.5419 442.053 52.8112 74.3881 51.5221 -1149.11 ENERGY: 1887700 6491.2628 12375.4083 5054.3263 271.4399 -113167.8400 971.7334 0.3271 0.0000 35194.5604 -52808.7818 308.3528 -88003.3422 -52619.4738 309.7194 -12597.5670 -291.7270 456015.9458 -7.1620 -7.5617 SMD 1887800 -23.2671 -3.2792 -15.0099 0 -0 104.906 PRESSURE: 1887800 -11226.7 409.037 45.012 409.037 -12113.3 414.434 42.0841 420.175 -13103.7 GPRESSURE: 1887800 813.06 267.817 196.076 52.3505 410.673 344.951 119.474 263.87 -867.833 PRESSAVG: 1887800 726.396 66.7064 13.8391 66.7064 376.865 41.6966 8.81575 44.447 -1070.65 GPRESSAVG: 1887800 723.635 81.7469 12.4467 80.9784 377.91 50.3526 11.9536 41.0495 -1077.02 ENERGY: 1887800 6492.4613 12405.2587 5114.2021 237.5696 -113208.4158 976.9125 1.0972 0.0000 35258.5574 -52722.3570 308.9136 -87980.9144 -52538.9703 309.5753 -12147.9056 118.6335 456038.6203 10.8714 8.1760 SMD 1887900 -22.8044 -3.22458 -14.6333 0 -0 78.6692 PRESSURE: 1887900 -11346.7 -45.6888 215.024 -45.6888 -12224.5 -41.7719 224.626 -40.9962 -13625.1 GPRESSURE: 1887900 643.825 69.3458 85.8979 -111.522 95.0933 -109.696 191.163 -241.399 -1489.87 PRESSAVG: 1887900 647.882 49.9837 34.1311 49.9837 407.901 124.215 39.0046 128.022 -1116.71 GPRESSAVG: 1887900 645.522 48.9757 36.9641 42.4742 408.142 116.694 36.1279 129.505 -1119.95 ENERGY: 1887900 6594.5263 12419.5782 5089.3297 260.0075 -113004.6274 1004.4217 1.5892 0.0000 34965.8247 -52669.3502 306.3488 -87635.1749 -52485.1784 309.4038 -12398.7759 -250.3160 456578.4684 -20.3092 -22.0953 SMD 1888000 -22.6201 -3.32385 -14.4797 0 -0 67.9316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1888000 -11739.6 -260.283 268.048 -260.283 -12252.7 234.419 280.168 233.629 -13318.7 GPRESSURE: 1888000 499.491 -187.887 81.5413 -76.1702 -28.6543 309.162 131.129 220.178 -1056.91 PRESSAVG: 1888000 809.723 -0.633311 76.5119 -0.633311 319.911 151.444 88.2577 152.36 -1150.12 GPRESSAVG: 1888000 815.638 -1.20086 82.2211 0.0346011 311.724 151.772 98.8625 150.876 -1139.54 TIMING: 1888000 CPU: 43942.7, 0.0232463/step Wall: 43942.7, 0.0232463/step, 26.5524 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1888000 6463.7363 12444.3810 5080.4016 245.9531 -113393.9748 1199.9487 0.7797 0.0000 35211.8648 -52746.9096 308.5045 -87958.7744 -52556.0065 309.6718 -12437.0367 -195.3577 456082.2228 -6.8301 -4.0596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1888000 WRITING COORDINATES TO DCD FILE AT STEP 1888000 WRITING COORDINATES TO RESTART FILE AT STEP 1888000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1888000 FINISHED WRITING RESTART VELOCITIES SMD 1888100 -23.4931 -3.47432 -14.3174 0 -0 56.5816 PRESSURE: 1888100 -11467 -72.8734 33.0874 -72.8734 -11756.8 189.447 37.8502 187.842 -13365.9 GPRESSURE: 1888100 752.639 -49.9742 -64.7338 -31.2589 555.992 174.096 70.1799 237.143 -1091.2 PRESSAVG: 1888100 818.09 -31.7867 109.423 -31.7867 397.037 178.791 117.695 178.068 -1103.68 GPRESSAVG: 1888100 815.644 -41.2982 110.385 -22.9514 403.088 174.865 119.949 190.44 -1108.17 ENERGY: 1888100 6457.5745 12420.6384 5076.8639 256.9117 -113759.3974 1440.5698 0.3572 0.0000 35340.6946 -52765.7874 309.6332 -88106.4820 -52578.0675 310.4272 -12196.5411 72.4754 455557.0957 37.1481 36.8549 SMD 1888200 -24.3714 -3.54245 -13.6646 0 -0 11.157 PRESSURE: 1888200 -11234.6 -105.593 62.7835 -105.593 -11899.6 -74.6294 65.651 -81.7143 -13056.9 GPRESSURE: 1888200 641.94 133.186 -2.80905 -41.613 415.167 -73.3116 113.975 -61.3391 -960.115 PRESSAVG: 1888200 741.557 32.7358 134.382 32.7358 349.318 118.093 139.053 113.233 -1206.48 GPRESSAVG: 1888200 732.94 32.7473 127.256 32.4002 356.33 111.613 130.125 112.645 -1205.81 ENERGY: 1888200 6509.1725 12214.5777 5052.5101 260.7257 -113451.0069 1382.3458 0.4375 0.0000 35342.9889 -52688.2487 309.6533 -88031.2376 -52505.3188 309.5946 -12063.6939 32.3305 455664.9950 -38.5343 -38.8455 LDB: ============= START OF LOAD BALANCING ============== 43991.7 LDB: ============== END OF LOAD BALANCING =============== 43991.7 SMD 1888300 -24.2287 -3.30946 -13.6944 0 -0 13.1567 PRESSURE: 1888300 -11597.8 305.093 45.9792 305.093 -11854.7 478.388 51.9579 469.547 -13643 GPRESSURE: 1888300 472.618 153.692 -9.48985 205.664 183.732 361.238 203.745 335.662 -1532.19 PRESSAVG: 1888300 812.934 179.197 70.1382 179.197 440.768 236.733 76.4551 229.12 -1140.61 GPRESSAVG: 1888300 816.811 177.503 73.9415 170.058 438.443 237.189 72.1879 224.03 -1142.86 ENERGY: 1888300 6494.4217 12352.3536 5037.6639 274.1650 -113538.5533 1334.2782 0.8425 0.0000 35261.3312 -52783.4972 308.9379 -88044.8284 -52592.2264 309.9877 -12365.1508 -291.9460 455535.1821 37.6977 37.4646 LDB: ============= START OF LOAD BALANCING ============== 43994.1 LDB: TIME 43994.1 LOAD: AVG 1.53408 MAX 1.57578 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25334 LDB: TIME 43994.1 LOAD: AVG 1.53408 MAX 1.57578 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25334 LDB: ============== END OF LOAD BALANCING =============== 43994.1 SMD 1888400 -23.5743 -3.43549 -13.7421 0 -0 16.4061 PRESSURE: 1888400 -11450.6 159.747 248.15 159.747 -11713.8 232.925 247.446 228.006 -13048.5 GPRESSURE: 1888400 569.269 233.417 218.75 173.448 568.057 42.1725 173.536 118.314 -1178.54 PRESSAVG: 1888400 746.553 79.6809 90.2422 79.6809 425.609 168.309 93.4235 161.327 -1118.11 GPRESSAVG: 1888400 753.09 93.8519 79.7078 75.6426 427.682 170.524 115.746 165.613 -1117.76 ENERGY: 1888400 6370.8934 12468.0705 5039.7852 260.1857 -113640.5826 1352.0281 0.9439 0.0000 35287.4778 -52861.1979 309.1669 -88148.6757 -52670.1108 309.4026 -12070.9840 -13.7388 456043.5240 18.0160 21.0034 SMD 1888500 -23.1219 -3.25629 -13.7795 0 -0 18.9315 PRESSURE: 1888500 -11108.3 -89.8046 250.775 -89.8046 -11534.3 475.574 253.773 480.439 -12618.8 GPRESSURE: 1888500 1048.65 -8.89181 138.674 -94.2551 938.952 421.956 130.766 355.435 -857.054 PRESSAVG: 1888500 722.558 113.218 90.3397 113.218 279.982 200.377 90.7273 200.056 -1073.05 GPRESSAVG: 1888500 728.83 106.817 98.6322 119.093 282.053 213.627 74.924 191.039 -1074.87 ENERGY: 1888500 6456.8315 12419.7952 5008.7575 237.3037 -113800.2350 1618.9600 0.8210 0.0000 35191.2738 -52866.4924 308.3241 -88057.7662 -52685.8297 309.2695 -11753.8149 376.8478 454988.8730 -23.5033 -21.3280 SMD 1888600 -23.1975 -3.03709 -14.1241 0 -0 42.8066 PRESSURE: 1888600 -11549 -58.8882 399.216 -58.8882 -12046.2 450.73 399.848 453.426 -13303.2 GPRESSURE: 1888600 488.378 -28.3162 342.667 -137.525 412.773 379.821 344.566 340.606 -1410.62 PRESSAVG: 1888600 759.051 23.3762 68.1575 23.3762 375.491 239.579 70.6249 241.803 -1089.5 GPRESSAVG: 1888600 753.367 26.5845 56.3003 20.5629 375.486 231.42 66.0558 254.571 -1081.54 ENERGY: 1888600 6442.5349 12369.3160 5026.5476 237.1269 -113319.1693 988.8323 1.1751 0.0000 35413.8089 -52839.8277 310.2738 -88253.6366 -52650.4964 309.9986 -12299.4589 -169.8225 457002.0135 15.0146 15.7700 SMD 1888700 -23.2911 -2.90846 -14.5616 0 -0 73.1361 PRESSURE: 1888700 -11845.4 264.11 527.147 264.11 -12342.2 -13.7132 525.501 -0.806017 -13899.8 GPRESSURE: 1888700 552.257 205.592 503.906 112.76 50.3287 275.971 369.02 207.363 -1406.24 PRESSAVG: 1888700 749.121 133.497 150.985 133.497 356.662 125.744 150.245 132.63 -1180.07 GPRESSAVG: 1888700 752.358 127.075 158.165 139.5 352.138 125.007 150.335 136.602 -1172.07 ENERGY: 1888700 6499.8661 12434.1046 5022.7708 252.2721 -113578.7669 1242.7650 0.9301 0.0000 35286.7058 -52839.3525 309.1602 -88126.0583 -52653.2377 309.8015 -12695.8162 -267.8842 455547.6664 -24.7616 -22.5245 SMD 1888800 -23.1099 -2.63083 -14.734 0 -0 85.0426 PRESSURE: 1888800 -11570.2 197.62 -123.076 197.62 -12151.5 346.586 -125.047 353.911 -13410.6 GPRESSURE: 1888800 1008.36 114.129 -82.2965 128.556 519.729 291.694 -199.706 235.72 -926.986 PRESSAVG: 1888800 808.921 116.939 137.629 116.939 454.616 102.113 138.873 114.932 -1204.52 GPRESSAVG: 1888800 801.158 122.069 137.973 113.139 457.496 107.092 140.577 105.337 -1212.81 ENERGY: 1888800 6486.5864 12434.9468 5072.5341 251.2265 -113548.2118 1136.7101 0.2740 0.0000 35345.1554 -52820.7786 309.6723 -88165.9340 -52637.3936 310.3800 -12377.4253 200.3674 454490.2164 19.6717 15.2799 SMD 1888900 -22.8568 -2.10613 -14.4743 0 -0 66.9319 PRESSURE: 1888900 -11619.4 -171.395 259.158 -171.395 -12286.9 -121.371 259.405 -132.968 -13217.8 GPRESSURE: 1888900 648.365 -59.8718 8.74007 -43.6181 47.0651 -70.7933 66.6305 144.96 -1019.32 PRESSAVG: 1888900 680.62 69.4953 78.5993 69.4953 419.344 119.083 76.7627 115.057 -1062.19 GPRESSAVG: 1888900 672.644 65.9061 79.4626 68.3489 416.832 110.535 74.078 116.561 -1070.35 ENERGY: 1888900 6454.9321 12401.4619 5058.5521 254.9138 -113254.2176 976.3038 1.4565 0.0000 35221.8996 -52884.6978 308.5924 -88106.5974 -52697.8332 309.7878 -12374.6995 -107.9624 455154.9160 12.5926 6.3743 SMD 1889000 -22.993 -2.27948 -14.1831 0 -0 46.6245 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1889000 -11314.2 45.0394 258.74 45.0394 -11735.7 29.5152 252.946 25.2926 -13230.1 GPRESSURE: 1889000 777.551 26.4303 188.275 54.2563 451.263 45.2489 65.6594 76.1421 -1051.94 PRESSAVG: 1889000 714.924 119.156 174.628 119.156 417.14 102.701 170.314 91.9545 -1123.25 GPRESSAVG: 1889000 718.644 131.667 180.375 125.938 414.337 113.092 180.658 88.7676 -1115.39 TIMING: 1889000 CPU: 43965.9, 0.0232284/step Wall: 43965.9, 0.0232284/step, 26.5255 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1889000 6391.6220 12347.8221 5052.4386 251.2262 -113425.1087 1141.1272 2.4952 0.0000 35341.7390 -52896.6383 309.6423 -88238.3773 -52702.2982 309.3431 -12093.3190 58.9566 454072.9053 2.9392 5.8635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1889000 WRITING COORDINATES TO DCD FILE AT STEP 1889000 WRITING COORDINATES TO RESTART FILE AT STEP 1889000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1889000 FINISHED WRITING RESTART VELOCITIES SMD 1889100 -23.4131 -2.71944 -14.2447 0 -0 50.8393 PRESSURE: 1889100 -11409.4 299.554 442.163 299.554 -11347 -319.297 439.082 -315.923 -12926.2 GPRESSURE: 1889100 630.317 85.5881 254.901 179.149 562.986 -105.943 187.588 -109.688 -1026.55 PRESSAVG: 1889100 624.926 57.8364 202.562 57.8364 394.456 70.3877 199.986 70.9523 -1048.06 GPRESSAVG: 1889100 629.411 51.8718 203.329 61.0425 393.385 71.833 190.311 70.3391 -1053.42 ENERGY: 1889100 6491.1160 12337.0288 5036.1373 240.7986 -113462.9525 1134.8208 2.7769 0.0000 35353.4402 -52866.8339 309.7449 -88220.2741 -52686.5843 310.2536 -11894.1867 55.5842 455270.6014 -9.5586 -10.2083 SMD 1889200 -23.6536 -3.25144 -14.7122 0 -0 83.2527 PRESSURE: 1889200 -11948.3 352.797 449.778 352.797 -12278.5 83.0484 454.256 85.0725 -14068.9 GPRESSURE: 1889200 276.639 88.1782 255.249 265.38 -45.5604 325.73 364.343 188.843 -1995.92 PRESSAVG: 1889200 673.336 147.264 176.9 147.264 432.797 13.1778 176.241 15.3533 -1115.38 GPRESSAVG: 1889200 674.908 135.427 181.829 138.655 439.887 17.0144 181.043 14.2328 -1113.13 ENERGY: 1889200 6577.3576 12421.1848 4999.0860 258.3396 -113444.6468 1132.6503 2.9974 0.0000 35131.1846 -52921.8464 307.7976 -88053.0311 -52739.6034 310.3722 -12765.2271 -588.2819 457058.7185 -3.0815 0.5568 SMD 1889300 -23.6347 -3.90208 -14.9537 0 -0 99.9624 PRESSURE: 1889300 -11258.2 17.0355 2.06354 17.0355 -11782.5 -94.8122 11.1202 -90.4559 -13308.1 GPRESSURE: 1889300 1047.09 42.5949 -191.546 73.6072 415.679 -223.631 -59.2282 -248.257 -1409.13 PRESSAVG: 1889300 572.197 60.8182 98.2467 60.8182 432.715 84.8784 107.15 87.2704 -1078.31 GPRESSAVG: 1889300 573.977 74.2021 87.5996 60.1616 427.505 78.2415 106.422 89.9906 -1075.39 ENERGY: 1889300 6456.0906 12467.1482 5044.3313 244.2025 -113477.2015 1207.9477 3.9702 0.0000 35152.3721 -52901.1389 307.9832 -88053.5111 -52720.2693 310.0537 -12116.2528 17.8784 456761.6992 -24.4674 -24.6356 SMD 1889400 -24.0559 -4.43565 -15.2889 0 -0 123.181 PRESSURE: 1889400 -11824.8 -19.8846 15.3945 -19.8846 -12258.1 60.6755 17.6254 58.1392 -13547.3 GPRESSURE: 1889400 419.183 -143.239 20.8425 -81.9883 114.423 31.95 5.7862 38.5138 -1405.79 PRESSAVG: 1889400 699.668 84.0799 165.842 84.0799 429.463 24.0805 169.653 26.1379 -1076.84 GPRESSAVG: 1889400 701.179 77.685 163.167 93.5143 428.718 31.5778 165.003 28.8844 -1078.33 ENERGY: 1889400 6563.6382 12426.8404 5043.6730 241.4914 -113289.5833 1005.4790 2.3938 0.0000 35096.1669 -52909.9006 307.4908 -88006.0675 -52727.4452 309.3584 -12543.3785 -290.7290 456492.2316 17.4291 17.1903 SMD 1889500 -24.3948 -4.28506 -15.529 0 -0 139.794 PRESSURE: 1889500 -11836.5 -217.057 572.204 -217.057 -12059.2 255.622 581.36 255.232 -13944.4 GPRESSURE: 1889500 564.544 -127.877 506.594 -137.805 397.119 332.829 348.354 193.599 -1364.98 PRESSAVG: 1889500 692.776 18.3665 223.072 18.3665 507.62 44.109 230.018 43.5337 -1172.41 GPRESSAVG: 1889500 693.119 21.2195 225.427 12.2485 509.428 38.6404 233.116 47.5395 -1180.07 ENERGY: 1889500 6490.9187 12484.2569 5077.8013 263.7839 -113685.1441 1260.1950 2.4167 0.0000 35274.2519 -52831.5197 309.0511 -88105.7716 -52644.9789 309.3554 -12613.3838 -134.4391 455051.3884 9.3280 7.4916 SMD 1889600 -24.2961 -4.27372 -15.4867 0 -0 136.781 PRESSURE: 1889600 -12031 -392.673 522.279 -392.673 -11272.7 68.5073 524.845 60.8532 -12820.6 GPRESSURE: 1889600 435.619 -262.195 211.15 -321.545 825.132 -131.521 231.073 69.6988 -922.848 PRESSAVG: 1889600 609.649 57.2062 254.965 57.2062 514.151 193.415 257.45 189.445 -1125.03 GPRESSAVG: 1889600 607.903 45.7107 259.448 55.3815 514.294 191.142 261.784 183.898 -1123.18 ENERGY: 1889600 6412.0702 12319.0594 5013.1396 248.9488 -113641.5366 1350.0746 2.0237 0.0000 35375.5216 -52920.6987 309.9383 -88296.2204 -52724.9372 309.9208 -12041.4517 112.6345 455253.5613 -0.4113 -0.3269 SMD 1889700 -24.4998 -3.80653 -15.4426 0 -0 133.65 PRESSURE: 1889700 -11257.3 103.154 94.0132 103.154 -11317 -90.3944 97.4395 -97.7346 -12776.4 GPRESSURE: 1889700 975.892 147.84 20.9929 150.98 587.08 33.7334 33.9586 -71.7446 -774.202 PRESSAVG: 1889700 601.94 194.132 268.933 194.132 416.291 71.6665 268.399 66.8129 -1094.42 GPRESSAVG: 1889700 599.443 198.987 270.818 189.329 418.438 67.5444 265.129 76.6026 -1094.03 ENERGY: 1889700 6402.0329 12339.1171 4970.4697 259.8126 -113631.6318 1312.6099 1.7941 0.0000 35381.4646 -52964.3309 309.9904 -88345.7955 -52782.6432 310.5902 -11783.5417 262.9233 455774.7118 -25.3961 -25.3817 SMD 1889800 -24.2091 -3.48714 -14.9472 0 -0 99.1635 PRESSURE: 1889800 -11424.2 537.122 588.607 537.122 -11153.4 -59.9076 585.093 -76.2932 -12903.2 GPRESSURE: 1889800 1165.16 417.681 537.158 323.181 1028.08 -129.975 391.465 -10.707 -805.668 PRESSAVG: 1889800 619.588 160.512 76.088 160.512 436.642 -11.4894 87.0418 -25.6238 -1090.43 GPRESSAVG: 1889800 626.256 158.241 72.0503 165.308 441.764 -2.78804 84.6396 -29.1921 -1093.26 ENERGY: 1889800 6400.5173 12284.6775 5047.8455 259.9499 -113871.2826 1542.7127 2.1147 0.0000 35329.6836 -53003.7815 309.5367 -88333.4651 -52816.1001 309.1759 -11826.9128 462.5234 454778.0215 -11.3992 -8.4124 SMD 1889900 -23.3699 -2.93735 -14.6463 0 -0 78.1826 PRESSURE: 1889900 -11502.7 224.528 -27.8224 224.528 -12051.4 79.6485 -26.8169 63.9281 -13240.5 GPRESSURE: 1889900 798.287 -81.9672 -12.7978 60.061 169.404 123.894 -86.0842 -30.421 -1143.33 PRESSAVG: 1889900 610.767 148.195 206.365 148.195 452.366 104.638 207.145 88.2125 -1010.83 GPRESSAVG: 1889900 603.876 154.935 209.82 151.58 444.38 96.622 204.966 86.6995 -1003.19 ENERGY: 1889900 6398.6306 12346.0667 5075.6258 248.6648 -113617.6803 1137.6579 2.8985 0.0000 35409.6907 -52998.4453 310.2377 -88408.1360 -52806.2166 310.4147 -12264.8710 -58.5461 454861.0626 17.4330 15.0213 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1890000 -22.6723 -2.08323 -14.5126 0 -0 68.829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1890000 -11560.3 523.038 348.699 523.038 -11585.8 337.624 343.78 325.415 -13168.2 GPRESSURE: 1890000 825.331 104.16 198.911 160.543 597.383 152.069 170.471 202.814 -898.687 PRESSAVG: 1890000 668.74 130.603 148 130.603 482.82 125.472 145.64 115.324 -1074.29 GPRESSAVG: 1890000 671.617 133.798 151.175 122.838 485.663 124.69 149.552 110.713 -1069.15 TIMING: 1890000 CPU: 43989.1, 0.0232057/step Wall: 43989.1, 0.0232057/step, 26.4932 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890000 6422.3991 12285.2182 5031.0009 235.4745 -113707.0930 1415.4836 1.4663 0.0000 35217.1347 -53098.9158 308.5506 -88316.0506 -52915.4183 309.5394 -12104.7524 174.6758 454832.7929 25.7577 29.3768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1890000 WRITING COORDINATES TO DCD FILE AT STEP 1890000 WRITING COORDINATES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART VELOCITIES SMD 1890100 -22.5941 -1.81437 -14.8465 0 -0 91.9571 PRESSURE: 1890100 -11818.2 190.349 254.203 190.349 -11860.2 265.81 255.259 256.416 -13721.8 GPRESSURE: 1890100 646.946 45.337 474.86 75.4973 589.788 374.447 134.643 -6.53957 -1344.69 PRESSAVG: 1890100 652.871 69.5732 134.388 69.5732 396.737 257.787 131.01 247.485 -1068.67 GPRESSAVG: 1890100 653.4 65.725 129.954 68.5134 395.608 261.076 142.094 250.119 -1071.82 ENERGY: 1890100 6434.6651 12299.6592 5072.0839 244.2859 -113647.4038 1297.3875 1.3599 0.0000 35193.6291 -53104.3332 308.3447 -88297.9623 -52917.2763 309.5131 -12466.7364 -35.9855 454944.5210 -6.3543 -7.6022 SMD 1890200 -22.8357 -2.10559 -14.6313 0 -0 76.9361 PRESSURE: 1890200 -11782.9 -238.2 -47.5452 -238.2 -11984.2 -66.9078 -49.3541 -79.3501 -13991.1 GPRESSURE: 1890200 678.932 -200.889 52.5997 -153.037 453.56 -136.069 90.5482 -184.637 -1497.19 PRESSAVG: 1890200 664.733 59.2792 125.864 59.2792 435.597 157.324 126.55 147.051 -1191.24 GPRESSAVG: 1890200 666.755 60.2482 122.198 59.0517 434.596 165.236 111.722 145.773 -1189.3 ENERGY: 1890200 6494.0985 12463.3401 5041.0149 243.5610 -113789.8741 1291.6006 1.1517 0.0000 35137.0508 -53118.0566 307.8490 -88255.1074 -52931.1699 308.5384 -12586.0614 -121.5665 454434.4496 -30.3023 -29.3166 SMD 1890300 -23.8077 -2.71694 -14.3734 0 -0 58.9457 PRESSURE: 1890300 -12449 244.994 -96.4762 244.994 -11908.3 236.18 -98.4331 236.182 -13810.9 GPRESSURE: 1890300 32.4177 187.601 14.6784 300.185 458.169 193.179 53.0927 227.972 -1356.19 PRESSAVG: 1890300 585.828 43.3889 84.7441 43.3889 496.774 207.237 82.7491 199.017 -1023.06 GPRESSAVG: 1890300 586.318 48.6959 85.1846 54.5553 495.834 201.063 90.9323 197.369 -1030.01 ENERGY: 1890300 6381.0245 12396.1759 5055.9449 243.0078 -113819.1386 1261.7774 1.3261 0.0000 35389.2967 -53090.5854 310.0590 -88479.8821 -52898.1101 309.8784 -12722.7359 -288.5338 454379.0005 19.8485 17.3805 SMD 1890400 -24.0875 -3.38493 -14.3709 0 -0 58.7051 PRESSURE: 1890400 -11666.6 379.646 -280.695 379.646 -11972.9 174.309 -279.854 179.261 -13226.9 GPRESSURE: 1890400 644.422 103.605 -174.019 23.2284 413.911 141.308 -144.431 60.6621 -969.412 PRESSAVG: 1890400 669.594 76.8372 117.954 76.8372 280.277 156.129 115.711 160.337 -967.718 GPRESSAVG: 1890400 658.86 74.3031 131.024 75.9008 276.637 150.316 117.653 161.112 -969.087 ENERGY: 1890400 6398.7890 12293.4321 5045.0385 239.4719 -113543.1965 1264.0485 1.9322 0.0000 35184.6991 -53115.7853 308.2665 -88300.4844 -52932.3650 309.4116 -12288.8046 29.6403 454402.5187 -5.9491 -11.1963 SMD 1890500 -24.2895 -3.72436 -14.1264 0 -0 41.6476 PRESSURE: 1890500 -11561.6 224.459 257.942 224.459 -11782.5 145.141 259.419 145.833 -13596.8 GPRESSURE: 1890500 730.917 187.49 48.221 89.7168 603.833 105.571 131.943 369.045 -1411.19 PRESSAVG: 1890500 746.075 61.1276 97.0815 61.1276 362.471 224.914 97.549 229.63 -1056.54 GPRESSAVG: 1890500 743.056 51.0565 93.5814 60.3822 363.297 222.073 85.0482 229.133 -1053.12 ENERGY: 1890500 6507.7201 12290.0059 5072.0727 275.3781 -113849.0201 1452.5872 1.6814 0.0000 35120.6234 -53128.9513 307.7051 -88249.5747 -52946.7408 309.1010 -12313.6051 -25.4804 454145.0442 17.3341 17.7432 SMD 1890600 -23.7265 -3.97755 -13.3824 0 0 -10.1176 PRESSURE: 1890600 -11287.5 216.442 68.2228 216.442 -11379.7 419.13 81.4031 419.982 -13068.4 GPRESSURE: 1890600 810.92 305.801 -50.5399 268.895 582.05 392.412 13.4523 540.478 -1052.01 PRESSAVG: 1890600 788.795 63.3648 55.7838 63.3648 383.939 149.981 64.1461 153.445 -1280.51 GPRESSAVG: 1890600 796.026 81.2238 42.044 56.8749 383.862 164.283 67.9097 148.343 -1283.61 ENERGY: 1890600 6465.4419 12335.2355 5034.9942 232.8348 -113817.2359 1357.7313 1.7966 0.0000 35214.1897 -53175.0119 308.5248 -88389.2016 -52985.0330 309.7536 -11911.8416 113.6530 454716.8665 -35.9263 -34.5727 SMD 1890700 -23.3045 -3.99043 -12.687 0 0 -58.5003 PRESSURE: 1890700 -11928.4 -139.312 -307.417 -139.312 -11385.6 -28.6483 -296.398 -26.1639 -13507.9 GPRESSURE: 1890700 499.025 -113.402 -247.627 156.685 521.238 48.8795 -186.419 115.488 -1488.33 PRESSAVG: 1890700 671.175 76.8804 -111.068 76.8804 488.262 61.5874 -99.8942 61.6253 -1171.46 GPRESSAVG: 1890700 675.752 69.1064 -106.993 93.1968 491.487 62.0507 -93.7723 70.5155 -1170.31 ENERGY: 1890700 6415.7146 12430.3283 5047.0454 241.8631 -114115.9332 1343.4526 2.6802 0.0000 35434.3124 -53200.5366 310.4534 -88634.8489 -53009.9803 309.6725 -12273.9495 -156.0208 454561.7064 -4.0092 -1.0236 SMD 1890800 -23.1618 -3.82341 -12.4456 0 0 -75.3445 PRESSURE: 1890800 -11746.6 272.506 159.548 272.506 -12144.6 -49.5029 163.07 -45.9535 -13628.2 GPRESSURE: 1890800 864.927 92.3484 66.0101 229.451 83.6081 -8.76781 52.1278 -13.6564 -1360.17 PRESSAVG: 1890800 737.007 0.193308 8.87463 0.193308 462.009 44.3965 13.3099 46.1796 -1107.16 GPRESSAVG: 1890800 728.823 3.60283 6.99841 -19.8071 464.461 22.8748 12.0301 43.669 -1088.38 ENERGY: 1890800 6470.4729 12323.1241 5052.5631 247.0601 -113830.2681 1200.4360 3.4480 0.0000 35375.7188 -53157.4452 309.9400 -88533.1640 -52967.1836 310.2205 -12506.4654 -137.2100 455389.4461 30.6201 34.9663 SMD 1890900 -23.3175 -3.46491 -12.5943 0 0 -65.0812 PRESSURE: 1890900 -11536 91.7588 53.7756 91.7588 -11405.7 -9.88173 63.6437 -10.339 -12859.2 GPRESSURE: 1890900 752.786 76.0615 6.97861 125.239 739.461 -23.7774 18.6745 3.87341 -840.835 PRESSAVG: 1890900 672.958 97.0168 -9.84435 97.0168 502.657 90.6092 -4.32137 94.3452 -1153.14 GPRESSAVG: 1890900 675.156 89.0839 -11.641 103.296 501.905 102.871 1.167 95.0334 -1160.54 ENERGY: 1890900 6423.4802 12285.6506 5044.7059 241.6711 -113714.4190 1310.6772 2.0506 0.0000 35178.0285 -53228.1549 308.2080 -88406.1834 -53040.1876 309.4273 -11933.6567 217.1374 454734.5651 7.4903 5.5058 SMD 1891000 -23.2349 -3.12193 -13.1319 0 0 -27.797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1891000 -11470.8 261.431 -639.287 261.431 -11529.7 -49.7582 -630.161 -50.4349 -13514.6 GPRESSURE: 1891000 1116.05 165.23 -390.407 211.193 812.225 111.637 -442.664 -37.5655 -820.715 PRESSAVG: 1891000 729.33 82.0875 17.3405 82.0875 423.33 32.9851 28.0804 35.31 -1236.57 GPRESSAVG: 1891000 728.852 83.5665 27.3818 74.638 426.55 41.5315 18.9608 30.182 -1241.76 TIMING: 1891000 CPU: 44012.3, 0.0231691/step Wall: 44012.3, 0.0231691/step, 26.4449 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1891000 6537.3502 12256.2673 4977.2767 246.2680 -114122.3003 1477.2289 2.1444 0.0000 35338.5384 -53287.2264 309.6143 -88625.7648 -53105.0578 308.8456 -12171.7044 369.1878 455020.8121 -27.9696 -28.7857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1891000 WRITING COORDINATES TO DCD FILE AT STEP 1891000 WRITING COORDINATES TO RESTART FILE AT STEP 1891000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1891000 FINISHED WRITING RESTART VELOCITIES SMD 1891100 -23.0672 -3.22932 -13.4593 0 0 -5.12083 PRESSURE: 1891100 -11999.3 506.771 -369.619 506.771 -11788.5 136.237 -365.403 139.932 -14208 GPRESSURE: 1891100 420.949 569.905 -294.532 386.343 459.764 143.527 -380.84 40.4063 -1632.67 PRESSAVG: 1891100 861.743 246.522 -15.0145 246.522 564.481 102.793 -5.27737 104.073 -1446.1 GPRESSAVG: 1891100 855.221 247.88 -22.3738 250.202 563.793 99.4203 -0.898178 109.457 -1446.25 ENERGY: 1891100 6476.1650 12434.1436 5070.7047 246.7097 -113740.5191 1282.3212 1.4546 0.0000 34944.7483 -53284.2720 306.1642 -88229.0203 -53096.2887 308.2397 -12665.2548 -250.6536 455705.5596 -6.6241 -9.0775 SMD 1891200 -23.2412 -2.89545 -13.7568 0 -0 15.4786 PRESSURE: 1891200 -11238.4 127.83 183.815 127.83 -11826.8 -185.905 188.134 -193.08 -14036.9 GPRESSURE: 1891200 823.176 292.392 145.652 129.586 499.831 -140.381 165.154 -71.3212 -1640.75 PRESSAVG: 1891200 873.021 194.251 -15.6248 194.251 397.611 29.2909 -14.623 27.4982 -1290.77 GPRESSAVG: 1891200 879.297 190.458 -4.53879 196.251 388.023 22.2466 -21.8248 30.4833 -1291.22 ENERGY: 1891200 6472.9014 12288.4919 5089.2740 268.1322 -113865.0474 1418.6258 1.4092 0.0000 35107.2354 -53218.9775 307.5878 -88326.2129 -53031.8088 308.5075 -12367.3788 -105.9151 455736.1741 -6.7122 -7.9652 SMD 1891300 -23.4039 -2.65715 -13.9681 0 -0 30.0931 PRESSURE: 1891300 -11239.7 277.616 51.0667 277.616 -12189.7 -28.598 64.0261 -30.2674 -13563.6 GPRESSURE: 1891300 895.394 38.7979 -89.393 258.176 322.045 1.78886 63.7804 122.411 -1171.72 PRESSAVG: 1891300 945.235 69.3542 130.732 69.3542 327.313 45.6358 141.078 44.5545 -1309.27 GPRESSAVG: 1891300 937.633 72.8018 127.164 70.9769 331.445 47.5179 131.636 45.408 -1310.73 ENERGY: 1891300 6417.9264 12450.4707 5063.5274 264.6913 -113821.6144 1220.2153 1.3653 0.0000 35136.2450 -53267.1730 307.8419 -88403.4180 -53078.8706 309.2772 -12331.0152 15.2413 455582.2183 -12.2405 -13.8840 SMD 1891400 -23.5091 -2.79902 -14.4693 0 -0 64.8418 PRESSURE: 1891400 -11992.6 118.644 299.826 118.644 -12630.9 -81.0597 307.812 -74.3464 -13813.2 GPRESSURE: 1891400 193.339 68.4976 17.9411 235.436 -293.846 23.4144 49.1 178.836 -1733.19 PRESSAVG: 1891400 839.238 104.007 64.125 104.007 459.449 221.611 71.3485 226.694 -1206.28 GPRESSAVG: 1891400 850.187 93.966 46.1935 106.3 462.825 220.71 88.2146 221.737 -1208.31 ENERGY: 1891400 6468.1545 12370.2755 5142.7812 243.8880 -113754.5339 1226.6750 1.6286 0.0000 35061.0391 -53240.0921 307.1830 -88301.1312 -53057.8758 308.8246 -12812.2334 -611.2335 455792.8271 30.8031 34.9002 SMD 1891500 -23.3807 -2.80327 -14.4396 0 -0 62.71 PRESSURE: 1891500 -11042.3 -19.9086 248.892 -19.9086 -11545.4 -121.359 254.877 -110.434 -13399.7 GPRESSURE: 1891500 1127.76 1.58041 58.8701 -86.4897 724.531 25.0673 -27.1913 -133.182 -1067.01 PRESSAVG: 1891500 691.072 71.9846 -37.7658 71.9846 461.682 -34.9146 -32.1409 -24.0607 -1181.98 GPRESSAVG: 1891500 692.219 87.4158 -25.2692 67.9403 465.21 -45.2979 -31.5174 -18.4112 -1178.63 ENERGY: 1891500 6457.6882 12213.7791 5092.6095 269.5295 -113999.8073 1348.1205 2.1012 0.0000 35419.5518 -53196.4277 310.3241 -88615.9794 -53008.8701 309.0035 -11995.7965 261.7611 453752.0642 -9.7405 -7.0658 SMD 1891600 -23.3334 -3.02527 -14.2424 0 -0 48.9434 PRESSURE: 1891600 -11752.6 533.24 224.717 533.24 -12051.8 -7.64169 240.523 4.27867 -13037.1 GPRESSURE: 1891600 829.932 389.395 7.8984 378.898 428.01 -69.8958 91.2454 5.13197 -680.374 PRESSAVG: 1891600 798.815 117.289 116.627 117.289 511.071 38.3837 127.967 46.7656 -1263.1 GPRESSAVG: 1891600 792.728 106.436 130.236 121.559 511.03 53.4004 124.662 50.5135 -1262.19 ENERGY: 1891600 6413.9819 12293.4551 5104.8205 258.3057 -113926.5902 1186.0456 1.8294 0.0000 35405.5131 -53262.6387 310.2011 -88668.1519 -53080.2229 309.7890 -12280.4945 192.5224 453754.7480 15.5956 13.8547 SMD 1891700 -23.7302 -3.24564 -14.2479 0 -0 49.2566 PRESSURE: 1891700 -11123.6 432.126 151.418 432.126 -12016.7 -101.186 174.611 -95.7005 -12912.4 GPRESSURE: 1891700 935.435 305.302 135.247 350.436 363.068 -263.922 215.37 -44.2479 -956.724 PRESSAVG: 1891700 795.232 154.973 118.047 154.973 309.299 -61.0808 139.929 -49.9468 -1253.94 GPRESSAVG: 1891700 796.508 161.482 108.588 156.577 301.946 -55.6526 128.783 -60.5237 -1261.26 ENERGY: 1891700 6354.9101 12382.5840 5056.9817 230.3020 -114230.9675 1631.9550 1.5631 0.0000 35383.3091 -53189.3626 310.0065 -88572.6716 -53001.7022 309.1192 -12017.5631 113.9260 454063.2446 -49.8031 -54.2691 SMD 1891800 -24.1937 -3.78398 -14.2399 0 -0 48.6265 PRESSURE: 1891800 -11190.7 218.578 -34.6458 218.578 -12231.5 -76.6592 -26.5254 -73.7526 -13165.7 GPRESSURE: 1891800 637.276 83.6795 -144.944 205.563 351.407 -9.29419 90.9789 -34.7936 -1090.89 PRESSAVG: 1891800 984.4 154.94 111.462 154.94 370.426 12.2079 131.081 14.4695 -1318.21 GPRESSAVG: 1891800 971.135 157.053 113.33 155.497 378.379 -1.90003 143.393 20.7508 -1314.82 ENERGY: 1891800 6369.5216 12277.0620 5080.6173 258.0295 -113920.3786 1288.2303 0.5728 0.0000 35379.1380 -53267.2071 309.9700 -88646.3452 -53073.9321 310.2372 -12195.9589 -34.0690 454946.4026 12.2059 11.5658 SMD 1891900 -24.4816 -4.19929 -14.2892 0 -0 51.9853 PRESSURE: 1891900 -11359.7 17.6996 123.612 17.6996 -12089.1 9.94731 130.825 8.39845 -13443.9 GPRESSURE: 1891900 1062.3 194.707 7.2339 79.4011 94.0147 107.325 -171.536 156.872 -1223.57 PRESSAVG: 1891900 842.326 85.437 -19.8335 85.437 330.932 42.4879 -7.47916 44.96 -1200.46 GPRESSAVG: 1891900 859.744 93.8362 -25.0629 76.249 327.534 45.011 -14.6817 30.4013 -1193.33 ENERGY: 1891900 6532.1886 12313.7095 5051.1818 247.8961 -114087.5482 1504.9963 0.8482 0.0000 35141.8380 -53294.8897 307.8909 -88436.7277 -53108.8889 308.5922 -12297.5529 -22.4172 454266.2878 -9.0675 -2.0167 SMD 1892000 -24.7931 -4.64902 -14.3723 0 -0 57.6895 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1892000 -11583.9 -203.186 239.405 -203.186 -11792.8 192.454 240.293 197.411 -13420.6 GPRESSURE: 1892000 770.372 -24.568 186.387 -165.34 629.076 96.0224 90.1187 340.775 -1257.39 PRESSAVG: 1892000 721.207 15.3895 -44.9164 15.3895 520.199 61.9739 -37.8015 65.0035 -1203.3 GPRESSAVG: 1892000 722.44 -2.29691 -44.0163 21.5293 516.958 66.8789 -38.7196 76.6932 -1208.76 TIMING: 1892000 CPU: 44035.5, 0.0231919/step Wall: 44035.5, 0.0231919/step, 26.4645 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1892000 6441.1554 12263.4987 5065.6207 249.3830 -113814.7983 1252.1111 1.4501 0.0000 35273.8810 -53267.6983 309.0478 -88541.5793 -53081.6316 309.4155 -12265.7659 47.3534 454215.8371 12.7016 10.2115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1892000 WRITING COORDINATES TO DCD FILE AT STEP 1892000 WRITING COORDINATES TO RESTART FILE AT STEP 1892000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1892000 FINISHED WRITING RESTART VELOCITIES SMD 1892100 -24.9761 -4.91494 -14.4137 0 -0 60.4988 PRESSURE: 1892100 -11450.5 95.8021 327.167 95.8021 -12007.8 242.564 316.035 243.895 -12827.5 GPRESSURE: 1892100 821.326 83.0117 112.413 197.914 608.385 178.23 91.285 165.858 -904.424 PRESSAVG: 1892100 718.71 -66.2415 95.436 -66.2415 456.656 164.299 91.5609 165.423 -1218.51 GPRESSAVG: 1892100 718.997 -46.3704 98.9612 -71.5432 455.785 165.791 94.335 159.402 -1213.22 ENERGY: 1892100 6428.6063 12232.0808 5100.6461 256.8298 -113776.1703 1336.2773 1.3796 0.0000 35183.5966 -53236.7539 308.2568 -88420.3505 -53044.6923 308.6401 -12095.2579 175.0960 454621.7371 -14.3807 -12.8134 SMD 1892200 -24.8683 -4.83746 -14.4935 0 -0 65.9689 PRESSURE: 1892200 -12168.4 -58.8517 182.968 -58.8517 -11777.3 -157.266 158.41 -148.224 -13184.5 GPRESSURE: 1892200 491.443 84.6963 164.793 9.08371 548.448 -164.32 173.097 -19.12 -911.017 PRESSAVG: 1892200 705.827 27.3861 4.72103 27.3861 376.783 121.473 -7.63917 128.2 -1157.38 GPRESSAVG: 1892200 698.673 11.2973 7.79679 24.5142 384.474 116.325 1.60964 133.448 -1156.53 ENERGY: 1892200 6484.5567 12214.6652 4999.1230 235.0438 -113843.8246 1356.5938 2.1907 0.0000 35347.3529 -53204.2985 309.6915 -88551.6514 -53019.0781 309.0497 -12376.7572 42.9580 454124.0791 -24.9222 -24.4603 LDB: ============= START OF LOAD BALANCING ============== 44084.6 LDB: ============== END OF LOAD BALANCING =============== 44084.6 SMD 1892300 -24.8132 -4.43932 -15.115 0 -0 109.083 PRESSURE: 1892300 -12181.6 -25.1101 -153.865 -25.1101 -12320.6 -99.7799 -165.189 -89.4641 -13287.6 GPRESSURE: 1892300 230.504 35.1621 -0.113719 25.192 -115.832 -140.043 15.7327 128.617 -1177.26 PRESSAVG: 1892300 682.894 -9.22573 -83.1228 -9.22573 532.886 0.403351 -100.947 8.77865 -1125.98 GPRESSAVG: 1892300 681.528 -3.64543 -86.0786 3.52018 521.956 2.36264 -102.773 12.8755 -1126.95 ENERGY: 1892300 6441.9500 12351.5226 5073.2445 242.3298 -113467.0795 1073.8599 1.6935 0.0000 35085.2738 -53197.2053 307.3953 -88282.4791 -53011.0851 309.5783 -12596.6011 -354.1970 455536.2172 29.9345 25.5095 LDB: ============= START OF LOAD BALANCING ============== 44086.9 LDB: TIME 44086.9 LOAD: AVG 1.54211 MAX 1.61267 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26033 LDB: TIME 44086.9 LOAD: AVG 1.54211 MAX 1.61267 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26033 LDB: ============== END OF LOAD BALANCING =============== 44086.9 SMD 1892400 -24.3465 -4.31453 -15.367 0 -0 126.519 PRESSURE: 1892400 -11578.2 223.669 141.42 223.669 -12161 182.091 132.103 186.214 -13448.8 GPRESSURE: 1892400 494.069 118.774 177.862 170.612 67.9124 -93.8132 79.6071 122.25 -1301.66 PRESSAVG: 1892400 746.709 -69.4552 67.6081 -69.4552 399.38 4.79579 55.5197 9.12619 -1049.73 GPRESSAVG: 1892400 739.12 -76.6008 60.4638 -63.7628 397.432 1.70191 57.0953 6.28483 -1056.64 ENERGY: 1892400 6532.0879 12330.4603 5055.9773 243.5151 -113560.9738 1273.6204 1.4108 0.0000 34984.5948 -53139.3072 306.5133 -88123.9020 -52956.7306 309.0216 -12396.0228 -246.5606 456071.4874 32.1193 26.6371 SMD 1892500 -23.8546 -4.37344 -15.123 0 -0 109.501 PRESSURE: 1892500 -11272.4 159.538 169.246 159.538 -11533.4 -243.047 154.34 -230.882 -13908 GPRESSURE: 1892500 750.164 -41.8649 4.83706 147.472 431.455 -168.53 229.885 -302.275 -1259.46 PRESSAVG: 1892500 653.498 -123.288 39.4783 -123.288 493.398 -70.112 25.0306 -62.899 -1195.72 GPRESSAVG: 1892500 662.858 -124.656 42.9184 -135.97 493.401 -66.5068 11.5773 -63.1339 -1192.9 ENERGY: 1892500 6571.1187 12117.6899 5070.3679 260.1267 -113544.5993 1233.9439 1.8906 0.0000 35090.3200 -53199.1417 307.4396 -88289.4616 -53013.5703 308.4168 -12237.9293 -25.9453 456276.2499 -16.2738 -12.2144 SMD 1892600 -23.7219 -3.79502 -14.6965 0 -0 79.7962 PRESSURE: 1892600 -11235.7 -359.001 -87.8567 -359.001 -11741.5 132.199 -103.159 154.82 -13063.4 GPRESSURE: 1892600 895.277 -112.806 148.551 -165.599 512.131 199.044 144.06 115.905 -724.213 PRESSAVG: 1892600 740.965 -61.1902 110.104 -61.1902 480.33 -63.2908 96.4766 -48.4372 -1233.91 GPRESSAVG: 1892600 747.304 -67.5579 112.823 -53.1407 482.838 -59.6511 94.0394 -63.4283 -1229.8 ENERGY: 1892600 6463.3000 12288.0347 5018.7416 259.3649 -113923.9188 1515.0055 2.7464 0.0000 35160.8219 -53215.9039 308.0573 -88376.7257 -53032.3616 308.5922 -12013.5229 227.7315 455976.9505 -4.2055 0.1150 SMD 1892700 -23.7847 -3.22742 -14.1143 0 -0 39.2761 PRESSURE: 1892700 -11333.6 -330.029 17.5492 -330.029 -12119.7 124.453 7.60489 135.103 -13164 GPRESSURE: 1892700 709.186 -66.4368 139.664 -186.824 318.201 77.6059 263.29 9.17676 -974.677 PRESSAVG: 1892700 691.525 -54.9421 25.9232 -54.9421 326.81 20.64 13.3343 32.023 -930.085 GPRESSAVG: 1892700 690.162 -44.406 20.7674 -50.8052 327.995 13.2189 12.0354 39.2419 -945.368 ENERGY: 1892700 6455.9148 12257.2121 5060.2326 251.5925 -113470.1832 1158.7943 0.9288 0.0000 35097.4130 -53188.0952 307.5017 -88285.5081 -53003.1245 309.0306 -12205.7781 17.5699 456856.5183 29.4170 24.2629 SMD 1892800 -23.6249 -3.24088 -13.9492 0 -0 27.7332 PRESSURE: 1892800 -11585.2 189.083 68.6137 189.083 -12506.6 -280.476 63.4939 -277.862 -13361 GPRESSURE: 1892800 723.258 -49.1811 20.3581 -33.1432 -104.721 -84.1867 210.386 -170.731 -1240.28 PRESSAVG: 1892800 719.639 35.4963 30.9642 35.4963 374.908 -27.4017 20.35 -22.8906 -1083.32 GPRESSAVG: 1892800 716.427 32.5622 37.4749 27.2094 376.648 -21.7587 20.2433 -9.28997 -1074.67 ENERGY: 1892800 6507.8283 12291.9258 5105.6044 270.5831 -113743.8309 1268.0419 0.8041 0.0000 35129.8620 -53169.1813 307.7860 -88299.0433 -52983.2477 309.0626 -12484.2372 -207.2491 456225.4159 3.7414 6.1364 SMD 1892900 -23.7929 -3.13687 -13.3965 0 0 -10.7325 PRESSURE: 1892900 -11312.2 -167.536 460.699 -167.536 -12280.8 -214.505 464.635 -204.913 -13250 GPRESSURE: 1892900 726.168 -209.089 358.597 -292.596 12.7498 120.325 272.662 -34.4841 -1288.1 PRESSAVG: 1892900 670.673 -30.9838 117.768 -30.9838 451.458 24.5278 118.072 31.4541 -1006.67 GPRESSAVG: 1892900 669.438 -35.6975 106.816 -23.2103 457.013 30.4397 121.146 26.3917 -1001.99 ENERGY: 1892900 6478.8943 12259.9572 5112.6661 265.2516 -113648.9716 1231.3582 0.7034 0.0000 35154.4856 -53145.6553 308.0017 -88300.1409 -52955.8954 309.7014 -12280.9749 -183.0597 455639.4595 38.4874 41.4865 SMD 1893000 -24.1918 -3.4579 -13.6092 0 -0 3.97612 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1893000 WRITING COORDINATES TO RESTART FILE AT STEP 1893000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1893000 -11597.3 2.02491 163.065 2.02491 -12362 -74.8992 157.11 -66.8612 -13622.2 GPRESSURE: 1893000 701.682 -112.43 -50.4624 -73.3258 -6.69537 -2.88627 -0.654471 84.5158 -1380.58 PRESSAVG: 1893000 723.2 -7.55242 114.837 -7.55242 356.692 -8.13863 114.212 0.601872 -1054.26 GPRESSAVG: 1893000 719.62 2.1898 125.672 -12.7986 350.1 -8.34808 119.049 -1.24603 -1058.16 TIMING: 1893000 CPU: 44058.8, 0.023325/step Wall: 44058.8, 0.023325/step, 26.61 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1893000 6567.5673 12245.1063 5104.8746 263.2722 -113513.2010 1057.0201 1.0638 0.0000 35088.2767 -53186.0199 307.4217 -88274.2967 -52998.5476 308.9226 -12527.1724 -228.5316 456270.0336 8.5437 3.8542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1893000 WRITING VELOCITIES TO RESTART FILE AT STEP 1893000 FINISHED WRITING RESTART VELOCITIES SMD 1893100 -24.3494 -3.9274 -13.5928 0 -0 2.7643 PRESSURE: 1893100 -12147.3 -88.4315 141.466 -88.4315 -12241.8 196.674 135.035 196.25 -13864.9 GPRESSURE: 1893100 191.581 -267.906 68.0018 -49.1509 114.533 195.992 77.1432 110.531 -1310.64 PRESSAVG: 1893100 555.322 -141.747 33.3098 -141.747 368.984 -55.2406 27.1953 -53.7317 -933.484 GPRESSAVG: 1893100 557.91 -128.66 24.6184 -144.078 367.618 -60.2429 31.6614 -48.6398 -938.606 ENERGY: 1893100 6544.5486 12300.1534 5066.2781 243.0519 -113445.6973 1000.1326 1.5757 0.0000 35053.6010 -53236.3561 307.1179 -88289.9571 -53057.7732 309.2873 -12751.3146 -334.8426 456019.1968 -3.0594 -4.3592 SMD 1893200 -24.0267 -4.37982 -13.8989 0 -0 23.9666 PRESSURE: 1893200 -11681.7 -196.871 286.636 -196.871 -11302.6 -106.136 275.742 -105.314 -12433.2 GPRESSURE: 1893200 789.807 -238.419 307.415 -282.636 854.236 69.87 178.036 -116.617 -343.615 PRESSAVG: 1893200 647.726 -30.309 142.167 -30.309 372.486 -42.9363 130.386 -40.1163 -1083.12 GPRESSAVG: 1893200 652.363 -48.8366 147.233 -30.2316 371.994 -48.9544 128.075 -45.9707 -1077.64 ENERGY: 1893200 6412.3960 12275.4407 5074.9684 240.2158 -113958.1604 1510.1645 1.5729 0.0000 35224.2664 -53219.1358 308.6131 -88443.4022 -53033.4919 308.9688 -11805.8436 433.4761 454173.5877 -20.9687 -17.7624 SMD 1893300 -23.7235 -4.21967 -14.0737 0 -0 36.0409 PRESSURE: 1893300 -11308.1 -478.573 -16.9062 -478.573 -12163.5 -199.525 -29.0117 -200.401 -13363.3 GPRESSURE: 1893300 329.844 -296.827 61.344 -441.958 -22.9497 43.2791 178.804 -49.2235 -1315.18 PRESSAVG: 1893300 688.656 -138.414 80.9129 -138.414 485.288 56.5802 69.3531 56.8895 -1120.44 GPRESSAVG: 1893300 682.365 -132.625 85.6705 -133.79 490.582 60.7375 59.2422 57.9089 -1119.65 ENERGY: 1893300 6393.2138 12351.2261 5085.8988 249.6081 -113477.6946 1099.8920 0.9091 0.0000 34972.6050 -53324.3418 306.4082 -88296.9468 -53142.1736 308.1494 -12278.2944 -336.0968 455618.9578 17.8356 17.7647 SMD 1893400 -23.2976 -4.12441 -13.6679 0 -0 7.77163 PRESSURE: 1893400 -11228.5 -30.2337 87.3485 -30.2337 -11904.8 75.4703 70.6392 79.9233 -12489 GPRESSURE: 1893400 1029.3 -13.8834 -3.33064 -27.4675 546.699 125.82 219.347 226.861 -237.187 PRESSAVG: 1893400 562.676 -95.9538 200.458 -95.9538 442.849 -14.9159 186.645 -12.908 -1036.56 GPRESSAVG: 1893400 573.264 -96.1421 184.706 -99.4151 444.593 -8.41402 196.223 -2.83369 -1031.6 ENERGY: 1893400 6377.4733 12254.2770 5063.3641 239.0623 -113700.1138 1309.9540 1.1070 0.0000 35198.6559 -53256.2201 308.3887 -88454.8760 -53066.6793 308.2369 -11874.0652 446.2693 454195.5902 -10.3456 -4.5820 SMD 1893500 -22.8395 -4.12789 -13.7854 0 -0 15.8715 PRESSURE: 1893500 -12006.5 -33.2482 208.522 -33.2482 -11885.4 455.462 200.489 456.622 -12879.8 GPRESSURE: 1893500 497.977 66.2162 215.321 3.29767 355.373 303.845 277.216 339.665 -776.169 PRESSAVG: 1893500 642.06 -31.1579 106.896 -31.1579 458.239 69.8275 97.4104 70.9356 -1124.64 GPRESSAVG: 1893500 645.283 -28.7633 118.89 -37.6609 454.281 59.6476 92.1459 57.9211 -1128.89 ENERGY: 1893500 6417.2620 12319.4277 5143.7796 242.9539 -113637.9381 1148.6342 0.9532 0.0000 35086.1044 -53278.8230 307.4026 -88364.9274 -53092.9773 308.7026 -12257.2219 25.7269 454464.7172 -8.1148 -9.7749 SMD 1893600 -22.7951 -4.39199 -13.0727 0 0 -33.717 PRESSURE: 1893600 -11652.8 11.1085 507.42 11.1085 -12074.3 177.619 510.677 181.205 -12969.8 GPRESSURE: 1893600 796.016 115.951 219.096 -46.5647 485.776 17.1792 280.11 -80.7462 -814.328 PRESSAVG: 1893600 663.832 -12.0215 178.343 -12.0215 345.801 121.376 174.523 125.924 -984.77 GPRESSAVG: 1893600 664.657 -7.2043 179.496 -7.06777 343.16 119.01 178.205 120.499 -983.673 ENERGY: 1893600 6324.6718 12247.0823 5144.4003 259.0812 -113798.5101 1227.9741 0.9006 0.0000 35303.9019 -53290.4979 309.3108 -88594.3998 -53102.3808 308.3510 -12232.2756 155.8212 454914.7319 8.2877 8.0481 SMD 1893700 -23.0314 -4.49259 -12.8946 0 0 -46.1621 PRESSURE: 1893700 -11761.5 -244.506 463.544 -244.506 -12331.5 -105.745 473.401 -100.873 -13759.4 GPRESSURE: 1893700 816.144 -33.3919 131.383 -108.737 218.995 -171.3 246.747 -135.022 -1119.04 PRESSAVG: 1893700 748.084 -64.2765 81.0219 -64.2765 370.604 79.566 89.9177 85.6055 -1167.31 GPRESSAVG: 1893700 742.616 -71.3985 80.5149 -60.5741 376.747 82.4867 95.3895 90.5861 -1167.01 ENERGY: 1893700 6368.9473 12311.5353 5109.5346 252.2934 -113815.7776 1324.8341 0.7784 0.0000 35027.5456 -53420.3089 306.8896 -88447.8544 -53229.2239 307.7064 -12617.4545 -27.9673 455687.3990 -16.2067 -15.8817 SMD 1893800 -23.1549 -4.35829 -12.8578 0 0 -48.7863 PRESSURE: 1893800 -11718.8 7.43486 317.117 7.43486 -12281.2 -83.1407 321.464 -85.7523 -13849 GPRESSURE: 1893800 876.824 95.3959 108.719 50.6405 540.545 -63.0502 104.245 -14.5494 -1232.37 PRESSAVG: 1893800 805.574 -48.9231 143.619 -48.9231 323.828 -27.5833 149.417 -26.4235 -1073.49 GPRESSAVG: 1893800 798.421 -55.2787 134.36 -56.1323 321.378 -25.0524 145.269 -21.2902 -1077.16 ENERGY: 1893800 6364.8510 12119.2273 5083.5379 256.8197 -114055.3252 1401.4770 1.2141 0.0000 35326.6606 -53501.5376 309.5102 -88828.1982 -53309.4614 308.3286 -12616.3015 61.6668 454366.9397 18.6370 14.2125 SMD 1893900 -22.8214 -4.43645 -12.9523 0 0 -42.29 PRESSURE: 1893900 -11889.9 -115.26 -107.106 -115.26 -12088.3 647.456 -102.237 641.826 -12868.8 GPRESSURE: 1893900 451.645 82.1768 -98.8048 -172.369 722.856 309.508 -214.99 323.01 -697.207 PRESSAVG: 1893900 740.263 -39.3129 115.236 -39.3129 408.361 79.1847 119.984 73.862 -1164.84 GPRESSAVG: 1893900 735.598 -36.6342 123.508 -32.1196 411.783 87.5154 113.762 65.7578 -1166.66 ENERGY: 1893900 6353.4692 12246.5595 5124.5428 255.4339 -114037.8894 1340.8835 0.5865 0.0000 35240.6616 -53475.7525 308.7568 -88716.4141 -53282.3817 308.5652 -12282.3420 159.0982 454201.0477 -5.4050 -6.4267 SMD 1894000 -22.7018 -4.62752 -12.7285 0 0 -57.9085 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1894000 -11420.5 110.981 63.5625 110.981 -12156.2 583.604 56.4634 570.394 -13643.7 GPRESSURE: 1894000 631.103 -10.9389 93.7067 56.9471 162.767 371.106 96.18 355.279 -1392.62 PRESSAVG: 1894000 639.374 -64.7448 106.493 -64.7448 467.946 128.324 105.977 120.422 -1148.09 GPRESSAVG: 1894000 644.537 -63.4143 102.039 -73.5052 466.852 120.668 123.509 114.117 -1145.78 TIMING: 1894000 CPU: 44081.9, 0.0231614/step Wall: 44081.9, 0.0231614/step, 26.4169 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1894000 6459.2515 12191.5713 5116.6224 249.3703 -113739.2506 1140.6663 1.1714 0.0000 35151.3505 -53429.2469 307.9743 -88580.5974 -53242.2176 307.8877 -12406.8033 -199.5849 455696.8184 -13.5889 -11.4638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1894000 WRITING COORDINATES TO DCD FILE AT STEP 1894000 WRITING COORDINATES TO RESTART FILE AT STEP 1894000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1894000 FINISHED WRITING RESTART VELOCITIES SMD 1894100 -22.9867 -4.10085 -12.8262 0 0 -51.1943 PRESSURE: 1894100 -11054.8 -138.208 -176.137 -138.208 -11599.4 -44.9654 -191.067 -59.7938 -13073.6 GPRESSURE: 1894100 999.995 -39.0695 -75.1888 -133.932 529.456 23.7209 4.63315 -61.9249 -819.146 PRESSAVG: 1894100 788.222 -29.4254 135.413 -29.4254 315.946 -22.2547 125.021 -38.7012 -1103.61 GPRESSAVG: 1894100 785.435 -30.7406 145.917 -21.8826 310.749 -19.3255 118.188 -27.6337 -1098.42 ENERGY: 1894100 6402.7932 12294.5106 5138.6285 252.4723 -114072.3672 1358.7174 1.7868 0.0000 35181.1509 -53442.3075 308.2354 -88623.4584 -53259.7247 308.4972 -11909.2613 236.7681 454744.5115 0.1874 -0.7468 SMD 1894200 -23.4253 -3.47016 -13.284 0 0 -19.4556 PRESSURE: 1894200 -11437.5 -77.4885 48.9254 -77.4885 -12087.1 -111.128 39.2691 -117.055 -13922.4 GPRESSURE: 1894200 663.029 31.0623 -140.867 -73.1133 -90.6726 -169.585 51.1475 8.10424 -1754.84 PRESSAVG: 1894200 829.828 -44.5949 63.4304 -44.5949 348.719 11.3304 51.3835 -0.826724 -1195.26 GPRESSAVG: 1894200 841.636 -46.216 55.1534 -32.2433 352.96 14.695 45.4245 3.30145 -1203.92 ENERGY: 1894200 6490.1526 12273.9005 5089.3681 239.8320 -113747.6274 1237.6779 2.5453 0.0000 34973.9202 -53440.2309 306.4197 -88414.1511 -53265.5604 308.3672 -12482.3682 -394.1619 455618.6988 -5.5701 -3.1084 SMD 1894300 -23.7275 -3.14786 -14.0871 0 -0 36.277 PRESSURE: 1894300 -12152.4 -190.972 133.546 -190.972 -11930.1 31.5155 124.345 25.7711 -13151.8 GPRESSURE: 1894300 366.562 -68.8947 -12.4788 -272.452 233.707 -9.80889 121.198 -21.2723 -1035.23 PRESSAVG: 1894300 736.398 37.7234 75.5999 37.7234 408.261 5.40236 64.2061 1.57079 -1183.63 GPRESSAVG: 1894300 735.455 34.3414 78.5665 24.385 405.986 0.516653 68.1815 -4.40614 -1177.65 ENERGY: 1894300 6452.6352 12228.5775 5122.2837 243.8476 -113682.9577 1135.6840 2.2750 0.0000 35082.7482 -53414.9066 307.3732 -88497.6547 -53233.6629 307.3380 -12411.4323 -144.9882 454933.4603 -12.9909 -12.0700 SMD 1894400 -23.3697 -3.06741 -14.4129 0 -0 58.8404 PRESSURE: 1894400 -11027.9 -66.0415 54.6084 -66.0415 -12185 -274.243 43.3169 -279.525 -13607.9 GPRESSURE: 1894400 1389.94 -13.6536 -171.339 -70.1294 515.039 -161.556 -47.194 -274.23 -1068.79 PRESSAVG: 1894400 716.393 -43.1495 95.1866 -43.1495 428.768 29.7965 87.7068 26.5363 -1156.36 GPRESSAVG: 1894400 716.574 -35.6385 96.3343 -50.4116 430.15 28.0433 89.815 25.9864 -1162.09 ENERGY: 1894400 6431.1923 12234.8923 5070.2821 257.7576 -113823.7932 1276.6243 1.5011 0.0000 35106.5037 -53445.0397 307.5814 -88551.5434 -53263.7518 307.8701 -12273.6023 278.7311 454452.8797 -3.7322 -5.1230 SMD 1894500 -22.8814 -3.03184 -14.3939 0 -0 57.4522 PRESSURE: 1894500 -11657.9 -79.4921 171.714 -79.4921 -12712.9 100.463 153.541 100.648 -14519.8 GPRESSURE: 1894500 447.566 67.2641 14.2959 -116.964 -64.7395 25.694 82.9822 -83.2513 -2116.06 PRESSAVG: 1894500 809.003 -44.3032 -9.7151 -44.3032 398.35 -20.9093 -21.9626 -23.6248 -1178.71 GPRESSAVG: 1894500 803.027 -51.5296 -8.32608 -36.2973 399.906 -18.5881 -31.6246 -25.9195 -1173.06 ENERGY: 1894500 6476.4895 12286.6929 5169.6175 264.6565 -113452.4340 895.9884 1.6199 0.0000 34918.8839 -53438.4855 305.9375 -88357.3694 -53257.6009 307.6401 -12963.5418 -577.7440 455407.9349 9.5472 9.9581 SMD 1894600 -23.0033 -3.13941 -14.1209 0 -0 38.412 PRESSURE: 1894600 -11419.2 83.4147 -0.763917 83.4147 -11970 -96.4327 -26.3888 -84.2098 -13607 GPRESSURE: 1894600 753.824 74.9836 -13.3658 31.5505 393.782 -335.682 100.142 86.7324 -1434.16 PRESSAVG: 1894600 749.733 49.3629 35.7505 49.3629 318.754 -7.7439 12.763 -3.70026 -1103.58 GPRESSAVG: 1894600 746.986 49.617 27.6371 54.9893 315.131 -11.8353 27.647 -2.12381 -1112.55 ENERGY: 1894600 6415.4423 12188.6560 5104.3826 248.9819 -113525.9436 982.8271 2.2074 0.0000 35093.2210 -53490.2253 307.4650 -88583.4463 -53302.9015 307.8089 -12332.0450 -95.5188 454836.0912 -11.6987 -16.8109 SMD 1894700 -23.5931 -3.42691 -14.2403 0 -0 46.6419 PRESSURE: 1894700 -11869.2 190.297 274.937 190.297 -12109.1 -192.726 258.89 -184.346 -13644.8 GPRESSURE: 1894700 510.126 104.743 288.572 119.018 15.3139 79.6176 175.788 185.829 -1343.75 PRESSAVG: 1894700 783.475 -2.22512 108.074 -2.22512 366.073 22.0903 89.1911 31.7935 -1112.47 GPRESSAVG: 1894700 785.371 -0.546687 117.848 -0.873947 363.337 30.6008 80.99 39.9242 -1106.4 ENERGY: 1894700 6434.7972 12315.9786 5085.6515 248.1448 -113749.5363 1133.2026 1.4386 0.0000 34971.4245 -53558.8985 306.3979 -88530.3230 -53377.0693 307.9258 -12541.0498 -272.7714 453907.8020 12.3577 14.1011 SMD 1894800 -24.09 -3.91742 -14.2027 0 -0 43.9622 PRESSURE: 1894800 -10838.4 -166.717 239.751 -166.717 -11521.4 -206.901 224.188 -191.667 -13113.1 GPRESSURE: 1894800 1312.32 -49.9723 -2.462 -114.056 601.158 -141.712 284.913 -74.7276 -736.062 PRESSAVG: 1894800 775.103 -93.5144 -23.2648 -93.5144 381.067 -19.0337 -38.873 -2.93824 -1199.51 GPRESSAVG: 1894800 784.994 -89.6969 -24.0189 -108.821 387.831 -25.4358 -36.7491 -3.4069 -1200.83 ENERGY: 1894800 6281.0431 12142.6661 5053.3598 265.6401 -113918.2623 1459.0705 1.6741 0.0000 35221.1938 -53493.6149 308.5862 -88714.8087 -53307.5412 307.8353 -11824.2970 392.4728 453041.7165 -14.4477 -9.3343 SMD 1894900 -23.8895 -4.01059 -13.9549 0 -0 26.6705 PRESSURE: 1894900 -11298.7 275.868 -177.265 275.868 -11647.6 7.21573 -185.602 20.4786 -13105.3 GPRESSURE: 1894900 697.581 145.82 -266.609 227.643 504.592 -140.052 -241.474 113.958 -1058.69 PRESSAVG: 1894900 849.451 58.5729 -5.13216 58.5729 333.7 -95.4367 -14.2009 -83.1984 -1215.53 GPRESSAVG: 1894900 836.242 66.2517 -14.0637 58.9163 334.339 -89.1362 -12.3296 -94.9068 -1224.56 ENERGY: 1894900 6376.1062 12287.9318 5087.5393 254.7359 -113942.1987 1156.9830 0.9320 0.0000 35272.6566 -53505.3140 309.0371 -88777.9706 -53317.6858 308.3439 -12017.2009 47.8267 453135.8952 -10.7940 -17.9918 SMD 1895000 -23.5087 -3.56114 -13.704 0 -0 9.16958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1895000 -11878.3 282.575 -352.764 282.575 -12514 86.8445 -371.398 87.5488 -13565.6 GPRESSURE: 1895000 678.697 194.48 -296.131 254.105 57.8892 115.41 -159.19 19.165 -1322.68 PRESSAVG: 1895000 782.053 28.9442 -26.9953 28.9442 365.4 54.6481 -41.2297 60.8261 -1186 GPRESSAVG: 1895000 779.973 25.2325 -21.1829 33.7798 372.221 47.5883 -51.7416 74.5069 -1171.21 TIMING: 1895000 CPU: 44105.3, 0.0233965/step Wall: 44105.3, 0.0233965/step, 26.6785 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1895000 6487.5373 12310.6894 5023.7890 267.1397 -113889.1786 1047.2184 1.3605 0.0000 35219.4676 -53531.9767 308.5711 -88751.4443 -53345.6251 308.3046 -12652.6330 -195.3655 453662.5485 -12.8499 -6.3397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1895000 WRITING COORDINATES TO DCD FILE AT STEP 1895000 WRITING COORDINATES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART VELOCITIES SMD 1895100 -23.197 -2.92288 -13.6126 0 -0 2.75297 PRESSURE: 1895100 -11231.5 -274.827 -259.22 -274.827 -12733.1 74.0691 -271.029 74.371 -13870.7 GPRESSURE: 1895100 1134.48 -131.733 -292.719 -166.58 40.16 -148.142 -175.742 32.6462 -1496.15 PRESSAVG: 1895100 860.006 26.3076 3.46306 26.3076 307.697 38.8472 -12.0566 38.6277 -1178.24 GPRESSAVG: 1895100 864.098 26.4479 -6.11697 24.5169 303.988 39.3334 -2.51613 33.9293 -1180.09 ENERGY: 1895100 6505.9819 12170.3014 5090.2650 248.0607 -113804.6902 1061.7707 2.9068 0.0000 35260.6120 -53464.7917 308.9316 -88725.4037 -53274.5718 308.7993 -12611.7351 -107.1698 454629.2568 -3.5110 -4.0022 SMD 1895200 -23.0231 -2.73883 -13.8284 0 -0 17.6782 PRESSURE: 1895200 -11406.2 178.688 9.82237 178.688 -12551.1 -249.324 4.47746 -246.981 -13936.3 GPRESSURE: 1895200 362.569 98.5815 -74.8549 -42.0617 -85.1652 -196.474 -101.143 -222.273 -1631.65 PRESSAVG: 1895200 865.979 -25.2354 21.4462 -25.2354 471.567 -3.23515 11.3471 -2.46297 -1233.68 GPRESSAVG: 1895200 862.622 -23.8739 20.4401 -24.8913 461.719 -2.86214 7.32901 -9.7909 -1241.85 ENERGY: 1895200 6364.2840 12321.5055 5111.3586 250.9311 -113890.7406 1273.9625 1.7057 0.0000 35116.4792 -53450.5141 307.6688 -88566.9932 -53259.8520 308.1423 -12631.1908 -451.4165 454799.7058 34.6209 27.4958 SMD 1895300 -23.1038 -2.97656 -13.9939 0 -0 29.1059 PRESSURE: 1895300 -10812.7 -88.9841 -179.199 -88.9841 -11192 -117.552 -196.933 -113.056 -12885 GPRESSURE: 1895300 1135.35 -23.3533 -34.2438 -0.352768 1069.66 -49.6352 -251.58 166.291 -314.326 PRESSAVG: 1895300 649.634 27.5831 2.41174 27.5831 446.808 7.19264 -7.86143 8.78152 -1203.66 GPRESSAVG: 1895300 652.418 14.0745 2.5069 33.0829 446.858 10.2986 2.15613 19.4699 -1198.75 ENERGY: 1895300 6408.3160 12315.3457 5133.1028 248.1126 -114092.0246 1484.6692 1.8019 0.0000 35145.4591 -53355.2173 307.9227 -88500.6764 -53170.6685 308.4070 -11629.9207 630.2262 453152.4137 -35.7399 -33.1575 SMD 1895400 -23.0631 -3.35796 -14.2318 0 -0 45.565 PRESSURE: 1895400 -11189.2 -64.0265 53.8936 -64.0265 -11383.7 -184.193 34.3522 -189.777 -13212.6 GPRESSURE: 1895400 1138.06 141.049 2.90052 42.2192 844.271 -187.684 -147.633 -92.0518 -497.412 PRESSAVG: 1895400 780.462 62.3746 13.2448 62.3746 507.375 53.7862 -0.0179877 56.3402 -1240.49 GPRESSAVG: 1895400 783.015 62.5861 20.0673 60.9733 507.3 58.2835 -14.0404 62.1677 -1226.52 ENERGY: 1895400 6453.8729 12236.6995 5085.9058 249.8903 -114225.4293 1459.8530 1.2360 0.0000 35349.8140 -53388.1578 309.7131 -88737.9718 -53211.3996 309.6924 -11928.5322 494.9727 451935.4940 15.7816 21.2639 SMD 1895500 -23.1201 -3.83918 -14.427 0 -0 59.0603 PRESSURE: 1895500 -11204.9 77.5574 -33.3639 77.5574 -11668.6 286.56 -68.4778 275.995 -12908.3 GPRESSURE: 1895500 874.363 187.746 32.7474 97.9171 398.613 119.681 -95.9669 30.8071 -765.857 PRESSAVG: 1895500 781.086 11.9327 67.6189 11.9327 409.169 187.079 42.7591 179.392 -1132.42 GPRESSAVG: 1895500 786.305 16.6712 60.0329 16.6927 408.559 172.571 48.0708 172.945 -1145.56 ENERGY: 1895500 6325.0119 12317.3953 5086.8766 237.2077 -113666.0593 1109.7124 2.8289 0.0000 35127.6532 -53459.3733 307.7667 -88587.0265 -53268.1399 308.6012 -11927.2516 169.0398 452573.6458 19.2770 16.4342 SMD 1895600 -23.7634 -3.95777 -14.3995 0 -0 57.0742 PRESSURE: 1895600 -11705.8 136.683 -28.3841 136.683 -12098.1 391.373 -70.0129 380.118 -13611.1 GPRESSURE: 1895600 808.624 -19.4534 -96.5242 293.163 156.957 441.024 -306.518 420.045 -1292.1 PRESSAVG: 1895600 735.796 68.4522 -0.177363 68.4522 343.633 99.04 -33.9617 88.1414 -1074.07 GPRESSAVG: 1895600 741.159 57.2088 6.70057 71.0496 347.977 104.038 -32.0522 85.8128 -1073.84 ENERGY: 1895600 6367.5826 12301.2606 5134.3057 252.0919 -113795.3975 1251.4421 5.0482 0.0000 35142.5875 -53341.0789 307.8975 -88483.6665 -53154.5829 308.0673 -12471.6504 -108.8411 453052.0454 1.7869 5.0975 SMD 1895700 -24.2671 -4.0596 -14.2883 0 -0 49.2847 PRESSURE: 1895700 -11806.2 17.9414 257.631 17.9414 -12241.3 315.949 224.183 309.9 -13411.9 GPRESSURE: 1895700 775.145 -168.828 141.019 -42.6029 498.516 172.234 -55.7274 287.728 -1098.66 PRESSAVG: 1895700 748.046 69.7099 77.3656 69.7099 380.042 36.4023 38.0502 30.1278 -1086.88 GPRESSAVG: 1895700 738.573 89.4026 72.0119 59.9194 383.979 46.9793 34.015 33.1318 -1084.27 ENERGY: 1895700 6384.2187 12324.1658 5065.6089 248.3984 -113929.7420 1242.0107 4.5420 0.0000 35400.6634 -53260.1340 310.1586 -88660.7974 -53073.9805 309.3980 -12486.4631 58.3328 453377.2428 13.7375 12.7612 SMD 1895800 -24.5293 -4.11612 -14.1966 0 -0 42.8403 PRESSURE: 1895800 -11377.6 197.991 227.305 197.991 -12000.9 167.467 198.657 164.606 -12857.7 GPRESSURE: 1895800 1257.62 8.83822 232.568 207.708 539.665 150.835 197.554 134.078 -849.357 PRESSAVG: 1895800 774.69 41.6263 30.8437 41.6263 230.611 172.709 0.627846 169.344 -1052.9 GPRESSAVG: 1895800 767.24 29.6899 42.9001 42.4033 231.393 160.976 1.63688 168.772 -1056.16 ENERGY: 1895800 6416.9591 12439.2612 5109.1586 247.1799 -113887.4805 1320.6146 3.2863 0.0000 35054.1132 -53296.9075 307.1223 -88351.0208 -53118.6171 309.5518 -12078.7410 315.9761 453939.2282 -15.8652 -19.1765 SMD 1895900 -24.3145 -4.43346 -13.8762 0 -0 20.5096 PRESSURE: 1895900 -11851.3 106.08 126.607 106.08 -11456.9 138.547 103.821 145.187 -13572.4 GPRESSURE: 1895900 537.454 114.219 218.994 114.195 590.239 165.495 202.314 -20.9323 -1372.94 PRESSAVG: 1895900 815.794 -24.7966 92.8295 -24.7966 468.949 94.5925 66.6405 98.3382 -1199.2 GPRESSAVG: 1895900 824.35 -14.2334 85.6915 -28.1771 463.427 90.257 73.9885 93.0769 -1198.31 ENERGY: 1895900 6411.8440 12232.0534 5114.6048 240.7276 -113579.1592 1137.4052 2.7755 0.0000 35151.6972 -53288.0516 307.9773 -88439.7488 -53099.8574 308.7767 -12293.5279 -81.7484 454584.3351 28.5137 29.8223 SMD 1896000 -23.5466 -4.4158 -13.4443 0 0 -9.56599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1896000 -12099 -199.691 213.215 -199.691 -12019.7 -158.198 194.684 -148.059 -14048.6 GPRESSURE: 1896000 66.9673 -129.554 298.945 -34.3513 -149.316 10.8429 274.891 -51.1659 -1890.23 PRESSAVG: 1896000 748.391 67.8784 110.278 67.8784 525.098 68.388 90.4495 76.7053 -1211.31 GPRESSAVG: 1896000 740.925 73.6732 118.638 69.0238 523.066 83.6921 79.7308 78.8303 -1206.3 TIMING: 1896000 CPU: 44128.6, 0.0232416/step Wall: 44128.6, 0.0232416/step, 26.4955 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1896000 6372.4251 12363.2016 5095.3196 233.0505 -113461.3611 913.1570 1.6181 0.0000 35172.5330 -53310.0563 308.1599 -88482.5893 -53125.6689 309.0855 -12722.4308 -657.5276 454795.4935 20.7256 19.2303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1896000 WRITING COORDINATES TO DCD FILE AT STEP 1896000 WRITING COORDINATES TO RESTART FILE AT STEP 1896000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1896000 FINISHED WRITING RESTART VELOCITIES SMD 1896100 -23.221 -4.3781 -13.5564 0 0 -1.84571 PRESSURE: 1896100 -11340.5 -214.5 56.6931 -214.5 -11648.6 28.626 42.4246 29.952 -13499.2 GPRESSURE: 1896100 920.265 -75.6623 -63.7459 172.199 462.529 24.9368 -69.0737 -2.11887 -1266.69 PRESSAVG: 1896100 877.304 92.2173 173.725 92.2173 354.017 -51.6794 157.091 -50.385 -1196.72 GPRESSAVG: 1896100 873.377 84.8567 166.566 97.6895 361.319 -57.4549 159.084 -50.4042 -1194.95 ENERGY: 1896100 6353.4624 12366.6035 5150.1143 249.5812 -113730.0002 1092.5785 1.0350 0.0000 35298.2761 -53218.3493 309.2615 -88516.6254 -53029.2482 308.9296 -12162.7700 38.7003 453094.8039 11.5328 13.2497 SMD 1896200 -23.5945 -3.6062 -13.6884 0 -0 7.25129 PRESSURE: 1896200 -11141.6 -188.07 173.333 -188.07 -11443 -88.6933 154.586 -83.9681 -13360.1 GPRESSURE: 1896200 1062.03 -177.169 13.8066 27.4481 676.518 0.237091 205.945 77.6396 -977.9 PRESSAVG: 1896200 801.079 81.7738 115.637 81.7738 467.117 -95.9024 98.1795 -93.8028 -1284.43 GPRESSAVG: 1896200 812.533 75.1599 109.221 81.9652 465.918 -89.8541 107.937 -95.653 -1286.35 ENERGY: 1896200 6337.2005 12279.7138 5091.9810 245.5934 -113438.4023 936.7144 1.1484 0.0000 35187.4527 -53358.5982 308.2906 -88546.0508 -53170.5069 308.6350 -11981.5572 253.5505 452412.4727 -5.4096 -2.6336 LDB: ============= START OF LOAD BALANCING ============== 44177.6 LDB: ============== END OF LOAD BALANCING =============== 44177.6 SMD 1896300 -23.6327 -3.19345 -14.0803 0 -0 34.4118 PRESSURE: 1896300 -11520.8 -162.739 296.57 -162.739 -11218.8 -196.993 281.363 -190.031 -13782.6 GPRESSURE: 1896300 1010.15 -12.2692 86.1973 -64.1873 1213.57 -121.951 60.3276 -60.805 -1286.44 PRESSAVG: 1896300 846.825 -27.7434 121.844 -27.7434 459.792 -120.888 106.204 -113.757 -1366.46 GPRESSAVG: 1896300 842.497 -18.1494 122.284 -34.1629 466.26 -125.144 99.6277 -105.795 -1368.8 ENERGY: 1896300 6406.2683 12318.2157 5068.1954 270.8807 -113670.5393 1151.4454 1.1814 0.0000 35050.9019 -53403.4504 307.0942 -88454.3523 -53223.3496 308.3479 -12174.0612 312.4270 452741.7019 -19.9464 -20.0147 LDB: ============= START OF LOAD BALANCING ============== 44179.9 LDB: TIME 44179.9 LOAD: AVG 1.54993 MAX 1.60649 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26509 LDB: TIME 44179.9 LOAD: AVG 1.54993 MAX 1.60649 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26509 LDB: ============== END OF LOAD BALANCING =============== 44179.9 SMD 1896400 -23.6335 -3.09823 -14.6944 0 -0 77.0128 PRESSURE: 1896400 -11976.8 -246.388 161.988 -246.388 -12331.5 -43.6427 149.582 -35.2829 -14398.4 GPRESSURE: 1896400 779.634 -132.683 169.643 47.7095 268.297 -31.636 190.939 16.2332 -1471.15 PRESSAVG: 1896400 756.609 -82.4373 137.907 -82.4373 518.583 0.41055 124.114 5.8353 -1251.08 GPRESSAVG: 1896400 760.69 -71.6072 146.568 -77.0441 513.306 6.75977 109.998 -7.1108 -1250.96 ENERGY: 1896400 6413.4020 12343.6090 5106.2886 239.7360 -113712.4643 1067.6313 0.7834 0.0000 35025.9069 -53515.1071 306.8752 -88541.0141 -53338.3489 308.6643 -12902.2499 -141.0741 452989.4821 8.0362 7.6778 SMD 1896500 -23.451 -3.43648 -15.4574 0 -0 129.956 PRESSURE: 1896500 -11655.4 -33.24 33.1301 -33.24 -11947.4 -379.205 18.2691 -374.469 -14481.6 GPRESSURE: 1896500 658.231 193.263 13.8918 112.032 287.599 -254.306 117.978 -75.969 -1788.47 PRESSAVG: 1896500 857.837 -41.0497 129.036 -41.0497 539.572 -42.4502 114.333 -36.2382 -1331.71 GPRESSAVG: 1896500 854.298 -52.9107 122.95 -42.6606 533.844 -40.2479 133.791 -37.9712 -1332.33 ENERGY: 1896500 6449.8063 12424.9234 5127.4760 254.4448 -113638.1969 949.7579 0.7692 0.0000 35070.4832 -53360.5361 307.2658 -88431.0193 -53179.5077 309.3268 -12694.7731 -280.8804 452932.8644 21.9012 18.6034 SMD 1896600 -23.3936 -3.72678 -15.5987 0 -0 139.701 PRESSURE: 1896600 -11485.4 -36.4668 154.01 -36.4668 -11179.3 -194.934 143.738 -189.746 -13401.7 GPRESSURE: 1896600 914.249 41.9215 280.253 -59.0923 885.315 102.1 231.46 -105.737 -876.216 PRESSAVG: 1896600 729.742 -13.2867 170.887 -13.2867 557.174 -72.128 157.257 -65.3877 -1323.98 GPRESSAVG: 1896600 729.1 -13.3053 165.611 -13.5332 556.706 -82.4757 162.101 -61.2572 -1323.76 ENERGY: 1896600 6325.6921 12282.9633 5159.4639 240.9631 -113627.4185 1066.3225 0.4785 0.0000 35267.6322 -53283.9028 308.9931 -88551.5350 -53095.8705 308.3538 -12022.1565 307.7826 452820.9961 -12.3531 -12.6520 SMD 1896700 -23.3292 -4.0768 -15.8237 0 -0 155.263 PRESSURE: 1896700 -11943.1 70.393 -245.008 70.393 -10990.9 -288.911 -257.801 -286.851 -13232.1 GPRESSURE: 1896700 347.158 -28.9248 -93.4127 50.985 1158.5 -5.59882 49.6419 -88.9526 -1023.15 PRESSAVG: 1896700 555.807 -41.6505 92.5759 -41.6505 672.462 -135.095 79.0952 -130.716 -1216.98 GPRESSAVG: 1896700 558.1 -48.2016 98.6965 -44.5255 673.023 -124.623 74.8401 -126.734 -1219.2 ENERGY: 1896700 6369.1024 12309.2515 5182.9411 262.4847 -113722.0699 1066.4689 0.5667 0.0000 35372.5976 -53158.6571 309.9127 -88531.2546 -52975.5145 309.4354 -12055.3611 160.8345 451826.6239 3.7614 3.9730 SMD 1896800 -23.48 -4.17491 -15.4033 0 -0 125.987 PRESSURE: 1896800 -11628 159.557 -106.491 159.557 -11083.8 230.882 -106.283 234.66 -13049 GPRESSURE: 1896800 623.606 178.235 279.229 128.421 788.827 209.921 113.175 88.48 -848.854 PRESSAVG: 1896800 671.765 6.7027 -10.6593 6.7027 688.698 -36.7926 -14.7959 -33.8262 -1244.62 GPRESSAVG: 1896800 680.344 7.39716 -10.1584 12.825 681.282 -46.6623 -11.7349 -35.1618 -1239.97 ENERGY: 1896800 6332.8724 12332.3833 5139.9635 258.5395 -113681.0680 987.9208 0.4465 0.0000 35422.9361 -53206.0058 310.3537 -88628.9419 -53015.2281 309.8204 -11920.2782 187.8597 452508.3862 38.6130 40.5528 SMD 1896900 -23.7412 -4.02158 -14.7341 0 -0 79.4203 PRESSURE: 1896900 -11321.5 98.0499 59.8731 98.0499 -11333.9 268.629 51.9757 277.73 -13104.8 GPRESSURE: 1896900 1045.64 -203.422 32.8916 -54.4861 932.67 511.224 116.348 387.24 -939.01 PRESSAVG: 1896900 686.731 118.243 62.6542 118.243 580.326 -14.5163 56.7349 -7.0027 -1194.07 GPRESSAVG: 1896900 669.736 121.991 60.2388 110.906 589.376 -6.42841 43.7612 -11.3127 -1199.43 ENERGY: 1896900 6239.3175 12237.6459 5119.2986 254.0928 -113890.9154 1275.0933 0.3775 0.0000 35576.7809 -53188.3089 311.7016 -88765.0897 -52998.3106 309.2643 -11920.0276 346.4348 453149.5186 24.3297 19.8927 SMD 1897000 -24.0049 -3.73361 -14.1576 0 -0 39.3004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1897000 -12082.1 166.21 27.4201 166.21 -11875.4 72.718 16.07 74.4394 -13352.6 GPRESSURE: 1897000 471.685 -60.6052 219.649 -19.7128 458.59 27.9804 76.2869 141.947 -1395.33 PRESSAVG: 1897000 619.86 0.788591 -18.5789 0.788591 488.281 -38.2829 -25.2036 -33.2813 -1205.29 GPRESSAVG: 1897000 628.418 -0.621704 -15.3665 9.74419 489.748 -34.1306 -30.5428 -22.6101 -1205.7 TIMING: 1897000 CPU: 44151.8, 0.0231994/step Wall: 44151.8, 0.0231994/step, 26.4409 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1897000 6355.5364 12362.2757 5154.6022 253.2230 -113551.2594 1132.5985 0.7551 0.0000 35046.8569 -53245.4117 307.0588 -88292.2685 -53059.8995 309.5476 -12436.6906 -155.0200 453184.4727 -32.3842 -29.1778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1897000 WRITING COORDINATES TO DCD FILE AT STEP 1897000 WRITING COORDINATES TO RESTART FILE AT STEP 1897000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1897000 FINISHED WRITING RESTART VELOCITIES SMD 1897100 -24.0748 -3.50938 -14.355 0 -0 52.9447 PRESSURE: 1897100 -11912 77.8753 -162.222 77.8753 -10965 -163.266 -177.628 -161.246 -13094.2 GPRESSURE: 1897100 528.955 185.744 -123.846 57.3171 892.874 -263.601 -109.383 23.468 -806.068 PRESSAVG: 1897100 591.462 14.4373 -70.7312 14.4373 593.541 -30.0838 -84.6427 -28.559 -1169.94 GPRESSAVG: 1897100 597.125 21.9773 -79.8231 11.6356 585.749 -40.5477 -73.726 -20.2713 -1163.06 ENERGY: 1897100 6331.2127 12362.4401 5108.0209 249.9564 -113403.6253 987.2386 1.0729 0.0000 35155.2926 -53208.3911 308.0088 -88363.6838 -53021.8710 308.6872 -11990.3842 205.2535 452734.6375 5.0201 6.6051 SMD 1897200 -24.2478 -3.5252 -14.4154 0 -0 57.0691 PRESSURE: 1897200 -12540.1 277.455 -329.825 277.455 -11720.3 16.1071 -342.817 23.6822 -13283.5 GPRESSURE: 1897200 69.2657 272.955 -70.559 139.293 452.69 58.4248 -162.263 168.077 -882.004 PRESSAVG: 1897200 425.96 23.6717 -52.5637 23.6717 680.234 -99.8981 -69.4524 -96.1033 -1121.59 GPRESSAVG: 1897200 426.912 11.4823 -37.758 25.1894 684.671 -94.0009 -70.8844 -99.2194 -1123.43 ENERGY: 1897200 6340.0228 12245.3544 5041.7882 248.4968 -113587.5286 1086.7307 1.6184 0.0000 35420.2654 -53203.2519 310.3303 -88623.5173 -53015.0601 309.9068 -12514.5970 -120.0161 452767.0391 -5.1313 -3.9504 SMD 1897300 -24.1099 -3.96907 -15.0758 0 -0 102.883 PRESSURE: 1897300 -11988.3 57.47 -33.6632 57.47 -11430.6 -173.033 -40.2309 -162.867 -13609 GPRESSURE: 1897300 474.555 -70.2367 44.5427 36.3308 576.71 20.1227 -127.171 -95.9313 -1359.86 PRESSAVG: 1897300 597.45 19.3954 -97.148 19.3954 658.9 28.3554 -106.755 37.338 -1242.5 GPRESSAVG: 1897300 594.378 30.6151 -97.9291 19.6535 661.602 29.3064 -110.876 23.3117 -1240.11 ENERGY: 1897300 6386.8290 12298.7135 5123.4629 246.8097 -113446.9464 923.2092 1.7219 0.0000 35292.9600 -53173.2403 309.2150 -88466.2003 -52985.5813 309.3413 -12342.6363 -102.8666 453164.7702 4.6164 5.2903 SMD 1897400 -24.0659 -4.28396 -15.0031 0 -0 97.7626 PRESSURE: 1897400 -11544.2 170.612 190.398 170.612 -11652.2 -121.214 181.767 -122.687 -13359.1 GPRESSURE: 1897400 732.701 19.0849 -46.3107 -45.0844 674.798 48.9432 19.2472 31.1679 -1246.11 PRESSAVG: 1897400 590.93 78.7992 2.33817 78.7992 652.653 68.0714 -4.43073 72.574 -1231.8 GPRESSAVG: 1897400 582.804 60.4472 -8.53279 77.9748 652.082 57.0382 1.73353 75.1229 -1228.04 ENERGY: 1897400 6457.4165 12290.6931 5067.8503 269.5995 -113756.8018 1266.7353 0.9825 0.0000 35249.1817 -53154.3428 308.8314 -88403.5245 -52968.5455 309.2391 -12185.1787 53.7964 453838.5656 3.9275 2.2835 SMD 1897500 -24.2666 -4.44655 -14.734 0 -0 78.9986 PRESSURE: 1897500 -11740.6 -146.975 34.7832 -146.975 -12040.7 37.1615 28.3849 38.9365 -13681.6 GPRESSURE: 1897500 346.078 -274.749 24.8177 -191.617 101.605 90.9694 -27.3369 119.055 -1732.77 PRESSAVG: 1897500 685.855 -25.4015 116.631 -25.4015 549.981 36.5765 106.739 38.5244 -1287.02 GPRESSAVG: 1897500 687.443 -9.23182 124.172 -29.2354 552.224 42.6394 99.9143 33.6203 -1292.11 ENERGY: 1897500 6455.4930 12260.6045 5108.1083 248.8647 -113416.2527 860.8757 0.6896 0.0000 35402.2729 -53079.3439 310.1727 -88481.6167 -52893.8152 309.7921 -12487.6179 -428.3632 454083.1920 -17.0624 -17.4803 SMD 1897600 -24.3263 -4.26436 -14.3312 0 -0 50.9435 PRESSURE: 1897600 -11618.3 313.555 -68.45 313.555 -10965.6 254.928 -75.4779 252.014 -13423.6 GPRESSURE: 1897600 766.833 182.553 63.3956 106.58 905.591 229.457 -171.318 355.678 -1230.37 PRESSAVG: 1897600 557.351 135.344 94.1545 135.344 695.388 66.6178 87.6972 64.3583 -1238.01 GPRESSAVG: 1897600 575.865 131.232 101.252 131.819 688.345 74.8582 80.5833 72.4164 -1237.42 ENERGY: 1897600 6360.0189 12453.5281 5076.1662 246.9954 -113683.9073 1285.6179 0.6788 0.0000 35172.7332 -53088.1687 308.1616 -88260.9019 -52908.9147 310.2251 -12002.4854 147.3510 453205.1099 4.9107 8.9287 SMD 1897700 -24.1932 -3.7788 -14.0617 0 -0 32.1502 PRESSURE: 1897700 -11739.6 -195.419 94.8364 -195.419 -11583 -168.083 89.715 -159.229 -13756.5 GPRESSURE: 1897700 594.501 54.4365 179.054 -50.4567 682.305 -105.865 -3.04215 -105.828 -1130.93 PRESSAVG: 1897700 616.034 55.9288 58.1136 55.9288 632.713 -40.4211 49.8477 -38.994 -1237.89 GPRESSAVG: 1897700 613.633 54.2602 45.6285 63.3617 634.211 -48.5604 69.4693 -34.4843 -1228.75 ENERGY: 1897700 6448.6727 12302.1273 5151.3754 234.3176 -113587.0959 1225.0075 0.7722 0.0000 35184.0043 -53040.8189 308.2604 -88224.8232 -52853.3064 309.6490 -12359.6942 48.6253 454146.5241 3.6178 6.3642 SMD 1897800 -23.534 -3.5604 -14.005 0 -0 28.1362 PRESSURE: 1897800 -12101.1 -220.12 34.0805 -220.12 -11256.3 -205.912 35.0991 -191.651 -13663.5 GPRESSURE: 1897800 655.206 -102.138 -1.61782 1.55256 788.227 -70.5976 9.31421 -92.5618 -1283.9 PRESSAVG: 1897800 533.319 26.5466 83.6151 26.5466 566.523 23.5745 82.2897 35.1103 -1061.54 GPRESSAVG: 1897800 527.023 32.7097 80.4957 23.8718 570.606 21.6129 71.9892 29.9253 -1073.69 ENERGY: 1897800 6481.2135 12185.3517 5102.9425 235.1150 -113590.1005 1276.6537 1.1881 0.0000 35234.8971 -53072.7388 308.7063 -88307.6359 -52888.3364 309.4281 -12340.2748 53.1761 454845.9490 12.7664 7.9799 SMD 1897900 -22.7724 -3.42029 -14.024 0 -0 29.3877 PRESSURE: 1897900 -11899.5 21.4986 -166.038 21.4986 -11489.9 -15.3253 -163.561 -12.4198 -13385.3 GPRESSURE: 1897900 792.27 -84.2946 -43.6123 -45.5484 995.225 146.539 -111.562 179.744 -885.416 PRESSAVG: 1897900 653.092 -25.2216 33.3761 -25.2216 580.881 -21.3538 36.0049 -11.4463 -1196.6 GPRESSAVG: 1897900 645.127 -29.9511 36.8819 -20.9069 586.632 -11.5713 33.1797 -27.1837 -1195.22 ENERGY: 1897900 6500.0425 12244.3597 5078.1845 259.5979 -113771.5140 1461.5259 1.3458 0.0000 35173.6370 -53052.8208 308.1695 -88226.4579 -52866.4730 309.1248 -12258.2287 300.6931 455351.1480 12.4591 12.1811 SMD 1898000 -22.879 -3.23481 -14.2751 0 -0 46.7643 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1898000 -12444 91.5377 -192.625 91.5377 -11663.2 -505.153 -193.261 -495.947 -14085.9 GPRESSURE: 1898000 39.0925 152.097 -137.969 156.824 432.907 -234.59 -294.015 -150.986 -1563.7 PRESSAVG: 1898000 633.922 -31.1716 -62.7106 -31.1716 668.09 -97.58 -62.4157 -90.292 -1266.89 GPRESSAVG: 1898000 639.25 -33.6118 -59.0282 -43.4196 657.427 -92.1174 -60.9237 -82.0867 -1262.5 TIMING: 1898000 CPU: 44175, 0.0232067/step Wall: 44175, 0.0232067/step, 26.4427 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1898000 6384.3016 12270.9758 5031.0498 247.2605 -113567.8616 1078.4338 1.0970 0.0000 35393.2804 -53161.4625 310.0939 -88554.7429 -52969.9569 309.0192 -12731.0400 -363.9004 455064.6269 11.7064 11.3940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1898000 WRITING COORDINATES TO DCD FILE AT STEP 1898000 WRITING COORDINATES TO RESTART FILE AT STEP 1898000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1898000 FINISHED WRITING RESTART VELOCITIES SMD 1898100 -23.1898 -3.08836 -14.134 0 -0 36.8928 PRESSURE: 1898100 -11729.6 -271.234 175.72 -271.234 -11640.4 -134.484 172.712 -122.077 -13884.4 GPRESSURE: 1898100 587.675 -63.9147 -40.5992 -170.907 620.776 157.137 -20.4505 -45.4194 -1811.93 PRESSAVG: 1898100 625.27 49.8275 -125.316 49.8275 662.356 -48.1018 -128.2 -40.2063 -1239.24 GPRESSAVG: 1898100 619.322 43.6 -128.514 54.2223 659.914 -56.5047 -130.491 -31.913 -1240.5 ENERGY: 1898100 6436.5640 12214.0553 5103.9565 249.2357 -113906.0648 1479.2650 1.5726 0.0000 35236.2143 -53185.2014 308.7178 -88421.4157 -52989.2930 309.4090 -12418.1539 -201.1593 454273.0337 16.1286 12.9128 SMD 1898200 -23.6423 -3.25752 -13.9192 0 -0 21.9007 PRESSURE: 1898200 -10887.9 -292.203 -158.986 -292.203 -11613 -102.979 -161.445 -91.3381 -12769.1 GPRESSURE: 1898200 1120.22 -82.0384 -254.968 -124.937 590.259 -139.95 -323.04 -16.4648 -750.175 PRESSAVG: 1898200 677.232 28.3095 -23.7068 28.3095 706.384 32.7997 -28.1099 45.3311 -1331.18 GPRESSAVG: 1898200 677.02 37.2589 -27.1164 31.9386 713.902 18.3892 -23.3258 48.5411 -1339.12 ENERGY: 1898200 6314.7361 12354.5996 5101.0410 253.5019 -113723.9617 1370.5567 1.8374 0.0000 35104.0970 -53223.5920 307.5603 -88327.6890 -53038.8532 308.1312 -11756.6676 320.1022 453727.8751 17.4774 17.2658 SMD 1898300 -24.1061 -3.67842 -13.657 0 -0 3.61505 PRESSURE: 1898300 -11505.4 -0.619079 33.0627 -0.619079 -11269 -56.9592 23.6489 -35.8225 -12815.4 GPRESSURE: 1898300 687.092 42.091 243.501 -99.7636 763.316 61.8219 132.543 -67.0496 -870.963 PRESSAVG: 1898300 594.542 -22.0018 -54.4407 -22.0018 573.849 -14.2382 -59.7349 -0.852609 -1254.02 GPRESSAVG: 1898300 605.859 -25.7879 -53.4597 -20.5473 578.151 -9.50078 -59.9156 -5.11813 -1251.92 ENERGY: 1898300 6483.8373 12295.9246 5115.3321 248.2787 -113866.4082 1406.1301 2.5529 0.0000 35096.3744 -53217.9782 307.4926 -88314.3526 -53041.7098 308.2447 -11863.2575 193.1483 453631.2635 -28.5434 -22.6357 SMD 1898400 -24.0476 -3.9268 -13.3026 0 0 -21.0816 PRESSURE: 1898400 -11947.1 39.0674 -121.57 39.0674 -11488.3 -147.305 -127.575 -135.846 -12727.6 GPRESSURE: 1898400 391.769 -10.4273 -2.17602 109.702 656.794 -146.186 49.2906 -4.4136 -786.223 PRESSAVG: 1898400 578.262 53.7028 -13.4046 53.7028 736.23 30.8362 -19.7289 46.9919 -1311.81 GPRESSAVG: 1898400 585.826 51.4202 -17.2348 44.869 729.697 30.7775 -18.3286 42.2748 -1310.23 ENERGY: 1898400 6420.7620 12348.9710 5076.5633 241.0905 -113455.7125 1114.2144 1.5988 0.0000 35093.2567 -53159.2558 307.4653 -88252.5125 -52976.3853 308.7864 -12054.3163 87.4465 453940.1580 0.8943 1.7644 SMD 1898500 -23.2204 -3.8128 -13.0528 0 0 -38.5059 PRESSURE: 1898500 -12603.8 372.722 27.2331 372.722 -11772.3 43.4674 27.3637 46.0326 -14121.6 GPRESSURE: 1898500 93.0299 212.733 96.9747 256 433.812 9.34126 96.6012 -22.5035 -1699.68 PRESSAVG: 1898500 692.446 92.9019 56.3936 92.9019 583.194 -12.913 51.9837 -4.69933 -1238.37 GPRESSAVG: 1898500 696.954 88.5983 56.5747 97.3543 585.598 -11.9655 53.3799 -3.18537 -1236.54 ENERGY: 1898500 6511.0472 12314.1486 5093.4166 241.4067 -113313.4953 1031.5507 0.7396 0.0000 34890.8417 -53230.3440 305.6919 -88121.1857 -53043.3193 308.6696 -12832.5699 -390.9445 453662.9254 12.4234 15.3368 SMD 1898600 -22.6346 -3.59013 -12.9643 0 0 -44.7208 PRESSURE: 1898600 -11576.4 151.032 490.778 151.032 -11223.8 451.985 479.739 449.832 -13535.3 GPRESSURE: 1898600 1236.37 32.3183 446.735 -1.6936 1324.06 297.482 275.178 246.406 -698.404 PRESSAVG: 1898600 589.892 111.871 81.136 111.871 591.151 48.5468 75.589 48.0813 -1282.49 GPRESSAVG: 1898600 582.194 120.013 85.56 112.383 587.844 42.9987 60.4206 46.4786 -1273.59 ENERGY: 1898600 6489.3566 12234.3300 5073.2994 245.9609 -113957.0286 1620.3683 1.2095 0.0000 35048.2588 -53244.2452 307.0710 -88292.5039 -53068.3980 308.0510 -12111.8229 620.6773 452247.4883 -33.8168 -34.5161 SMD 1898700 -22.8894 -3.46143 -13.568 0 0 -2.84545 PRESSURE: 1898700 -12380.4 37.1454 39.9658 37.1454 -11788.4 362.012 31.0726 363.271 -13375.7 GPRESSURE: 1898700 523.942 -45.9114 135.822 78.0106 673.523 337.218 158.048 -27.9687 -874.07 PRESSAVG: 1898700 545.022 59.1323 161.326 59.1323 545.9 54.3825 148.722 51.9347 -1069.72 GPRESSAVG: 1898700 536.263 69.9484 164.301 56.9941 547.865 66.3961 157.705 52.621 -1079.05 ENERGY: 1898700 6398.9774 12263.4399 5113.7662 249.4467 -113723.8668 1327.4772 1.5730 0.0000 35055.4416 -53313.7448 307.1340 -88369.1863 -53131.8589 308.0229 -12514.8478 107.7983 453210.0685 7.0670 1.6916 SMD 1898800 -23.3532 -3.71674 -14.1706 0 -0 38.9514 PRESSURE: 1898800 -11921.1 66.4437 149.644 66.4437 -12079 255.515 138.706 259.447 -12897 GPRESSURE: 1898800 763.667 -13.5514 61.1168 -40.8922 317.231 90.9623 96.6609 206.574 -849.972 PRESSAVG: 1898800 691.577 60.4164 97.7845 60.4164 468.794 -28.6202 88.4718 -26.0376 -1103.4 GPRESSAVG: 1898800 683.297 51.9184 102.375 58.524 474.825 -35.7093 83.3721 -27.6366 -1111.25 ENERGY: 1898800 6363.1755 12280.8610 5055.0347 250.9113 -113520.3407 1234.8931 2.8937 0.0000 35035.1624 -53297.4091 306.9563 -88332.5715 -53120.2643 308.3274 -12299.0157 76.9754 453871.0974 18.9913 15.6239 SMD 1898900 -23.6826 -3.76617 -14.6877 0 -0 74.8079 PRESSURE: 1898900 -10791.3 113.553 16.9153 113.553 -11883.5 318.776 3.42564 323.812 -13390.7 GPRESSURE: 1898900 1095.24 77.8388 20.8552 20.2719 215.473 259.467 59.1044 455.502 -1486.64 PRESSAVG: 1898900 687.015 -22.5126 -9.30626 -22.5126 475.367 50.5969 -24.3915 57.2768 -1119.51 GPRESSAVG: 1898900 692.225 -26.8814 -10.404 -28.1157 461.038 59.6289 -22.4405 72.87 -1113.93 ENERGY: 1898900 6437.1970 12190.7928 5050.7088 260.0073 -113125.2764 773.8633 1.1803 0.0000 35183.3662 -53228.1606 308.2548 -88411.5268 -53037.0968 307.8650 -12021.8276 -58.6450 454669.0408 14.2893 13.1122 SMD 1899000 -23.9577 -3.7767 -14.6707 0 -0 73.5564 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1899000 -11249.9 -190.08 131.534 -190.08 -12240.8 56.4404 109.29 61.0081 -13483.1 GPRESSURE: 1899000 302.927 -142.154 7.66999 -297.88 -39.1854 12.6393 -14.0788 -24.1922 -1438.55 PRESSAVG: 1899000 811.108 -1.21825 119.021 -1.21825 400.781 81.704 101.635 89.9766 -1215.33 GPRESSAVG: 1899000 799.75 3.10152 113.581 14.8141 417.412 76.1122 111.981 80.7336 -1208.51 TIMING: 1899000 CPU: 44198.3, 0.0232778/step Wall: 44198.3, 0.0232778/step, 26.5173 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1899000 6459.9082 12320.5736 5106.0826 231.8206 -113599.5719 1077.7569 1.4031 0.0000 35222.4722 -53179.5547 308.5974 -88402.0269 -52992.9249 308.8565 -12324.6078 -391.6032 453656.0802 -1.1476 2.8850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1899000 WRITING COORDINATES TO DCD FILE AT STEP 1899000 WRITING COORDINATES TO RESTART FILE AT STEP 1899000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1899000 FINISHED WRITING RESTART VELOCITIES SMD 1899100 -23.9876 -3.69722 -14.3098 0 -0 48.4113 PRESSURE: 1899100 -11115.5 -29.2991 244.375 -29.2991 -11033.5 -116.307 221.992 -110.733 -13307.9 GPRESSURE: 1899100 900.625 -179.6 251.179 -208.782 947.447 -128.744 124.655 66.3023 -1044.5 PRESSAVG: 1899100 794.671 -56.8707 149.737 -56.8707 376.282 69.0384 130.412 74.7813 -1281.97 GPRESSAVG: 1899100 809.406 -52.8855 153.779 -75.7295 375.821 74.0617 119.084 67.9267 -1280.73 ENERGY: 1899100 6318.7664 12215.5649 5148.7043 239.8407 -113549.1655 1219.5374 1.5588 0.0000 35296.6687 -53108.5244 309.2475 -88405.1931 -52913.1189 308.9871 -11818.9696 267.8582 454362.3396 -37.0060 -31.8332 SMD 1899200 -23.2425 -3.79136 -13.7029 0 -0 6.17565 PRESSURE: 1899200 -11630.9 37.7475 -62.3035 37.7475 -11519.3 135.572 -78.4677 135.716 -13698.5 GPRESSURE: 1899200 719.713 196.319 25.132 110.907 541.397 -43.8463 87.0417 -96.7886 -973.771 PRESSAVG: 1899200 753.332 47.2607 131.171 47.2607 424.007 121.602 111.58 123.524 -1153.24 GPRESSAVG: 1899200 759.67 45.4425 126.983 56.4249 424.884 118.27 123.519 128.739 -1161.04 ENERGY: 1899200 6420.5576 12354.2245 5140.8132 235.1842 -113518.6697 1205.7332 1.8451 0.0000 35060.4669 -53099.8450 307.1780 -88160.3119 -52918.7290 307.9800 -12282.8902 95.7799 454832.7198 8.0315 7.8387 SMD 1899300 -23.0539 -4.2193 -13.6207 0 -0 0.393584 PRESSURE: 1899300 -12382.1 -491.984 280.041 -491.984 -12303.3 326.539 266.255 329.172 -13502.4 GPRESSURE: 1899300 163.184 -141.943 131.561 24.0408 173.67 239.6 170.063 90.929 -1172.78 PRESSAVG: 1899300 732.157 -9.43022 32.7168 -9.43022 349.872 -18.7314 23.0481 -17.3907 -1137.87 GPRESSAVG: 1899300 724.285 4.69483 30.7365 -4.01125 351.566 -18.5922 27.9775 -24.5243 -1133.45 ENERGY: 1899300 6429.7551 12209.3642 5092.0601 246.9410 -113617.3362 1256.7461 1.7266 0.0000 35373.4529 -53007.2902 309.9202 -88380.7431 -52811.8214 308.7763 -12729.2267 -278.6433 455953.4932 -18.6132 -19.1982 SMD 1899400 -23.2843 -3.99954 -13.3409 0 0 -19.1162 PRESSURE: 1899400 -10756.7 68.1281 -54.0751 68.1281 -11428 -8.90607 -63.8354 -1.25902 -12995.3 GPRESSURE: 1899400 1558.87 -18.7953 -20.6355 114.662 810.465 -249.212 -168.972 -209.541 -829.167 PRESSAVG: 1899400 711.701 56.2309 -2.42538 56.2309 518.055 51.4311 -16.5557 55.9995 -1048.34 GPRESSAVG: 1899400 708.697 34.2877 -7.60676 55.751 506.816 47.3807 -25.4062 67.4786 -1046.58 ENERGY: 1899400 6333.1404 12326.8477 5091.9877 231.7220 -113717.8540 1346.8846 1.1436 0.0000 35405.2701 -52980.8579 310.1990 -88386.1280 -52796.0997 309.7640 -11726.6350 513.3878 454878.1519 60.4726 56.3098 SMD 1899500 -23.4932 -3.70401 -13.2325 0 0 -26.7146 PRESSURE: 1899500 -11875.9 96.1572 108.278 96.1572 -12064.5 -107.749 90.4575 -102.187 -13105.2 GPRESSURE: 1899500 552.047 -139.805 66.0596 47.3276 292.011 -231.312 167.543 -86.0352 -1130.43 PRESSAVG: 1899500 719.364 46.0705 61.8954 46.0705 418.152 65.0578 50.7797 73.5901 -1206.23 GPRESSAVG: 1899500 724.283 47.895 73.2049 36.9605 413.199 65.1634 46.5276 73.2842 -1206.76 ENERGY: 1899500 6341.4793 12291.7849 5106.9640 247.4398 -113872.8378 1279.2759 1.8330 0.0000 35502.3504 -53101.7104 311.0495 -88604.0609 -52915.7415 309.7876 -12348.5123 -95.4570 454372.1059 -22.9041 -23.0916 SMD 1899600 -23.8163 -3.52368 -13.2462 0 0 -25.83 PRESSURE: 1899600 -10974.4 -38.3515 -343.02 -38.3515 -11361.3 179.419 -362.832 183.4 -13180.3 GPRESSURE: 1899600 1028.08 -105.22 -20.4637 -101.343 754.711 275.77 -221.896 334.021 -1298.54 PRESSAVG: 1899600 637.386 -22.174 102.968 -22.174 446.425 -1.64623 83.9183 5.0282 -1012.67 GPRESSAVG: 1899600 638.054 -11.6775 106.934 -23.3925 455.357 -2.78761 79.4321 1.69304 -1022.1 ENERGY: 1899600 6379.1061 12224.2804 5085.9957 229.2608 -113616.0937 1339.4923 2.4030 0.0000 35197.3519 -53158.2036 308.3773 -88355.5555 -52979.9591 309.8991 -11838.6746 161.4185 455996.4630 23.7131 23.7703 SMD 1899700 -23.6571 -3.55451 -13.0191 0 0 -41.6836 PRESSURE: 1899700 -11246.2 72.149 42.9748 72.149 -11411 -89.3245 31.8093 -78.3061 -13497.7 GPRESSURE: 1899700 803.701 10.2288 -3.2351 141.058 537.755 -91.0093 116.427 91.2737 -1233.28 PRESSAVG: 1899700 764.138 0.112536 -5.08713 0.112536 569.233 -22.3018 -20.2944 -17.9117 -1269.97 GPRESSAVG: 1899700 765.365 -5.10244 -3.87494 6.67828 560.312 -20.5526 -11.6391 -18.4453 -1258.96 ENERGY: 1899700 6370.6721 12177.4705 5129.6522 227.3305 -113634.3668 1260.5161 1.1688 0.0000 35253.4993 -53214.0573 308.8692 -88467.5566 -53026.3296 308.3373 -12051.6301 36.0576 455902.1839 21.1349 22.2401 SMD 1899800 -23.7508 -3.48349 -13.0971 0 0 -36.3326 PRESSURE: 1899800 -11497.3 162.709 -149.096 162.709 -11798.6 -140.066 -166.923 -136.851 -13715 GPRESSURE: 1899800 771.732 82.0342 -123.888 261.689 373.953 -288.487 -170.361 -227.442 -1242.68 PRESSAVG: 1899800 695.853 7.21376 55.7852 7.21376 473.329 1.0119 40.2592 7.21338 -1197.21 GPRESSAVG: 1899800 699.266 10.4385 45.136 2.87029 479.89 -3.42218 42.7765 14.5376 -1195.71 ENERGY: 1899800 6302.9414 12183.1660 5122.8175 231.5684 -113588.4616 1368.1601 2.2952 0.0000 35156.5288 -53220.9842 308.0196 -88377.5130 -53035.5836 308.7884 -12336.9616 -32.3312 455790.8256 -9.3431 -5.5183 SMD 1899900 -23.8089 -3.77196 -13.3921 0 0 -15.9011 PRESSURE: 1899900 -11124.1 26.9753 202.365 26.9753 -11157.4 374.313 183.713 377.326 -13799.1 GPRESSURE: 1899900 900.296 158.497 122.762 64.3939 592.115 48.5745 91.7018 260.668 -1348.85 PRESSAVG: 1899900 787.211 11.6651 47.4547 11.6651 405.615 39.2621 27.4744 41.7139 -1181.37 GPRESSAVG: 1899900 783.358 6.99826 47.0821 20.568 404.272 36.1477 22.8255 32.6739 -1178.77 ENERGY: 1899900 6338.3317 12398.4119 5118.0769 258.2440 -113436.3388 1031.2255 1.0556 0.0000 35130.8300 -53160.1631 307.7945 -88290.9932 -52974.3070 308.1107 -12026.8736 47.8544 455797.9733 3.8194 2.9541 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1900000 -23.7365 -4.28317 -14.056 0 -0 30.1526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1900000 -11955.6 99.8509 -84.3049 99.8509 -11838.7 546.428 -100.458 549.828 -13578.9 GPRESSURE: 1900000 326.212 120.056 -47.5182 37.6969 432.662 294.5 -86.2501 409.739 -1419.65 PRESSAVG: 1900000 868.518 113.612 23.9722 113.612 516.513 57.6406 5.95274 59.7145 -1274.79 GPRESSAVG: 1900000 870.032 109.91 20.4656 109.121 514.222 57.0465 4.68431 56.231 -1285.25 TIMING: 1900000 CPU: 44221.6, 0.0232849/step Wall: 44221.6, 0.0232849/step, 26.5189 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900000 6368.5194 12219.8888 5030.9697 234.4995 -113372.1293 1079.0579 0.8764 0.0000 35251.5896 -53186.7280 308.8525 -88438.3176 -52995.3540 308.2209 -12457.7236 -220.2579 456194.5927 36.7457 33.0016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900000 WRITING COORDINATES TO DCD FILE AT STEP 1900000 WRITING COORDINATES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART VELOCITIES SMD 1900100 -23.3369 -4.63535 -14.033 0 -0 28.4887 PRESSURE: 1900100 -11531.3 110.345 338.251 110.345 -12142.9 -7.60678 329.936 -5.24367 -13826.4 GPRESSURE: 1900100 586.004 112.326 143.844 190.312 317.83 -190.215 187.867 100.311 -1685.35 PRESSAVG: 1900100 782.765 173.568 45.186 173.568 408.929 67.5778 31.8563 68.0898 -1279.07 GPRESSAVG: 1900100 780.143 175.807 49.4234 185.369 413.051 66.649 31.2524 88.5446 -1286.58 ENERGY: 1900100 6326.9308 12261.9522 5099.7278 241.3583 -113453.1362 1152.7073 1.2396 0.0000 35165.2675 -53203.9526 308.0962 -88369.2201 -53015.4877 308.3824 -12500.1953 -260.5047 455525.4973 -29.1250 -31.1288 SMD 1900200 -23.1261 -4.82145 -13.4069 0 0 -15.0862 PRESSURE: 1900200 -10933.9 100.925 305.375 100.925 -11622 104.11 290.053 103.001 -13554.3 GPRESSURE: 1900200 1099.73 141.359 113.217 139.041 694.564 46.3128 211.188 4.4307 -1374.2 PRESSAVG: 1900200 810.276 110.909 165.576 110.909 532.965 7.37894 153.048 8.38928 -1264.58 GPRESSAVG: 1900200 802.791 123.222 159.598 98.8397 530.466 17.4544 159.275 -6.19652 -1262.65 ENERGY: 1900200 6419.5996 12138.4744 5035.6982 271.7157 -113617.2683 1287.4814 2.8596 0.0000 35287.8564 -53173.5828 309.1703 -88461.4393 -52988.8795 308.8743 -12036.7511 140.0293 454651.1057 26.2212 23.5351 LDB: ============= START OF LOAD BALANCING ============== 44270.6 LDB: ============== END OF LOAD BALANCING =============== 44270.6 SMD 1900300 -22.9051 -4.9307 -12.7918 0 0 -57.8915 PRESSURE: 1900300 -11353.4 -133.191 453.164 -133.191 -11477.7 293.991 445.734 288.798 -13493.1 GPRESSURE: 1900300 493.714 -153.591 166.071 177.51 384.201 158.002 329.246 -72.9304 -1527.17 PRESSAVG: 1900300 728.579 -10.5214 166.861 -10.5214 592.771 35.9107 157.164 31.6608 -1394.58 GPRESSAVG: 1900300 732.13 -20.5813 172.304 -0.868367 586.924 25.5387 158.624 38.4958 -1387.74 ENERGY: 1900300 6327.7383 12175.4400 5100.0763 245.8059 -113347.5502 1142.5293 1.7411 0.0000 35257.7432 -53096.4760 308.9064 -88354.2193 -52908.5343 308.5542 -12108.0567 -216.4172 454623.1460 -24.4094 -22.8971 LDB: ============= START OF LOAD BALANCING ============== 44273 LDB: TIME 44273 LOAD: AVG 1.53403 MAX 1.59193 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25022 LDB: TIME 44273 LOAD: AVG 1.53403 MAX 1.59193 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25022 LDB: ============== END OF LOAD BALANCING =============== 44273 SMD 1900400 -22.2303 -4.61772 -12.5371 0 0 -75.6577 PRESSURE: 1900400 -11457.2 130.241 168.624 130.241 -11450.5 234.367 158.93 234.927 -13542.9 GPRESSURE: 1900400 832.218 189.522 282.7 201.025 616.812 -7.93194 236.046 78.9461 -1320.24 PRESSAVG: 1900400 751.363 133.225 80.7994 133.225 487.772 16.0957 73.3722 14.4317 -1286.64 GPRESSAVG: 1900400 757.352 135.921 80.0599 137.199 489.302 20.0955 70.1674 15.4417 -1287.01 ENERGY: 1900400 6296.4863 12301.5055 5046.9203 231.7926 -113403.9475 1181.9292 1.1032 0.0000 35183.1699 -53161.0407 308.2531 -88344.2106 -52976.0806 308.6844 -12150.2226 42.9310 455773.2499 -15.8359 -13.4532 SMD 1900500 -22.5623 -3.80774 -12.4963 0 0 -78.5584 PRESSURE: 1900500 -11077.2 123.15 218.864 123.15 -11757.3 -7.26614 206.357 -6.66391 -13057 GPRESSURE: 1900500 1036.3 -66.2456 153.537 66.8009 567.146 -27.2027 225.812 -119.472 -920.299 PRESSAVG: 1900500 775.054 84.3279 56.8697 84.3279 391.579 176.768 45.7739 176.971 -1179.58 GPRESSAVG: 1900500 774.956 82.9509 57.5998 68.9705 406.026 186.135 44.8232 165.171 -1180.95 ENERGY: 1900500 6315.2490 12358.1104 5051.1184 237.9671 -113612.3515 1359.1544 1.8887 0.0000 35169.1706 -53119.6928 308.1304 -88288.8634 -52937.3810 308.9769 -11963.8544 227.7157 455178.7505 -4.3162 0.0102 SMD 1900600 -23.0369 -3.39253 -12.612 0 0 -70.5899 PRESSURE: 1900600 -11301.4 -242.679 -273.246 -242.679 -11865.1 12.7625 -292.229 13.3911 -13265.4 GPRESSURE: 1900600 919.259 -58.9453 -236.691 -205.843 388.366 45.4108 -290.608 -46.3972 -1179.45 PRESSAVG: 1900600 923.999 16.0522 -28.2667 16.0522 398.602 78.62 -45.5578 80.6269 -1287.51 GPRESSAVG: 1900600 914.364 5.94334 -20.7724 8.251 401.545 84.3177 -44.7257 78.6872 -1295.4 ENERGY: 1900600 6265.4425 12337.9662 5105.8638 263.8830 -113302.2289 1069.2870 1.3817 0.0000 35266.2963 -52992.1084 308.9814 -88258.4047 -52801.3861 309.6263 -12143.9610 42.7249 455013.8639 11.6961 6.8356 SMD 1900700 -23.6188 -3.79497 -13.0754 0 0 -38.4661 PRESSURE: 1900700 -11381 -149.26 -39.6129 -149.26 -11836.9 -63.763 -66.3271 -63.4599 -14062.2 GPRESSURE: 1900700 893.932 -330.245 -25.1168 -57.0416 589.146 -68.3817 5.30745 -31.38 -1726 PRESSAVG: 1900700 819.262 30.71 8.3369 30.71 573.712 129.292 -16.1259 128.165 -1335.01 GPRESSAVG: 1900700 823.182 46.8504 -2.60958 42.1482 560.134 123.884 -14.6726 136.98 -1316.87 ENERGY: 1900700 6376.4867 12239.4346 5110.2450 241.0655 -113322.3737 1077.8430 1.5767 0.0000 35323.7830 -52951.9392 309.4850 -88275.7223 -52764.8686 309.6597 -12426.6814 -80.9746 454786.1380 19.3200 22.1473 SMD 1900800 -24.1828 -4.2287 -13.4758 0 0 -10.7125 PRESSURE: 1900800 -11501.6 -198.383 -217.283 -198.383 -12207.6 351.03 -235.478 355.707 -13680.8 GPRESSURE: 1900800 743.857 -31.834 -46.5563 -76.4222 331.35 164.357 -139.524 185.917 -1628.97 PRESSAVG: 1900800 741.232 -86.6048 7.16171 -86.6048 570.267 102.329 -15.749 102.996 -1362.82 GPRESSAVG: 1900800 739.494 -98.3743 10.4404 -76.1073 573.858 92.5445 -17.919 98.2494 -1370.41 ENERGY: 1900800 6411.3727 12282.7715 5072.9799 251.5385 -113200.8837 994.1872 0.8400 0.0000 35256.5903 -52930.6035 308.8963 -88187.1938 -52749.3535 308.9891 -12463.3256 -184.5886 454954.5403 -17.1063 -19.0196 SMD 1900900 -24.3714 -3.90547 -13.7598 0 -0 8.94735 PRESSURE: 1900900 -11806.4 -83.0394 -32.2549 -83.0394 -11364.9 490.007 -59.824 497.498 -13732.8 GPRESSURE: 1900900 339.338 45.8054 203.466 154.533 719.395 157.547 -27.8654 206.08 -1284.11 PRESSAVG: 1900900 621.464 33.0646 -15.8097 33.0646 614.357 114.069 -40.0783 121.181 -1216.11 GPRESSAVG: 1900900 619.191 43.8832 -14.6142 21.4081 615.319 117.029 -47.6558 120.805 -1217.23 ENERGY: 1900900 6458.8272 12112.0091 5094.6883 246.4542 -113381.9292 1052.7720 1.7871 0.0000 35573.7967 -52841.5945 311.6755 -88415.3912 -52650.8915 310.5533 -12301.3651 -75.1260 455136.5309 6.5699 5.7608 SMD 1901000 -24.316 -3.22317 -13.9528 0 -0 22.2871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1901000 -11073.7 -21.9834 35.3137 -21.9834 -11305.5 154.746 29.1741 150.907 -13761 GPRESSURE: 1901000 1016.16 173.843 58.9572 129.604 687.454 136.779 -98.1977 169.465 -1329.17 PRESSAVG: 1901000 636.174 -15.5675 2.06276 -15.5675 637.616 76.5201 -18.1415 80.2006 -1337.38 GPRESSAVG: 1901000 627.905 -27.3622 -5.17413 -12.6716 632.366 94.4173 -10.1377 82.5858 -1330.31 TIMING: 1901000 CPU: 44244.9, 0.0233718/step Wall: 44244.9, 0.0233718/step, 26.6114 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1901000 6431.3181 12180.1588 5082.1401 261.8730 -113469.0147 1270.0786 1.3932 0.0000 35335.7988 -52906.2542 309.5903 -88242.0529 -52722.9578 310.6983 -12046.7527 124.8150 454139.9653 -21.1957 -23.3446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1901000 WRITING COORDINATES TO DCD FILE AT STEP 1901000 WRITING COORDINATES TO RESTART FILE AT STEP 1901000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1901000 FINISHED WRITING RESTART VELOCITIES SMD 1901100 -23.6386 -2.73365 -14.3397 0 -0 49.1023 PRESSURE: 1901100 -11317.4 76.5143 14.2048 76.5143 -11482.9 -264.191 0.810664 -259.553 -13404 GPRESSURE: 1901100 684.322 96.9665 87.8844 84.6245 705.662 -237.247 -78.4808 -195.506 -1078.7 PRESSAVG: 1901100 684.157 59.9577 -47.8852 59.9577 647.644 48.0234 -57.3537 47.9332 -1327.06 GPRESSAVG: 1901100 699.544 67.1642 -41.3129 54.1122 644.668 38.1036 -61.5401 44.2373 -1327.21 ENERGY: 1901100 6355.5654 12184.2241 5115.2708 270.6457 -113246.1512 1072.1454 0.6649 0.0000 35297.1530 -52950.4818 309.2517 -88247.6349 -52755.3290 309.6066 -12068.0766 103.7605 453836.6649 1.5788 5.6681 SMD 1901200 -23.0283 -2.20613 -14.6995 0 -0 74.0313 PRESSURE: 1901200 -10946 167.901 11.1983 167.901 -11613.2 -17.4054 -9.1612 -14.1567 -12813.9 GPRESSURE: 1901200 1117.29 44.2942 269.012 143.025 819.804 25.2795 -95.2105 81.6607 -541.496 PRESSAVG: 1901200 623.433 38.4538 -73.3062 38.4538 622.865 -11.462 -88.2895 -8.71152 -1255.18 GPRESSAVG: 1901200 625.54 26.2441 -74.3512 52.5504 626.509 -24.3502 -73.7582 -17.5509 -1256.58 ENERGY: 1901200 6284.2626 12166.8564 5109.6697 233.2244 -113376.2990 1219.0275 1.4548 0.0000 35385.6513 -52976.1524 310.0271 -88361.8036 -52786.5760 308.3382 -11791.0186 465.2002 454184.0977 -2.9619 -1.5112 SMD 1901300 -23.4312 -1.85919 -14.7238 0 -0 75.6472 PRESSURE: 1901300 -11983.7 425.857 -156.429 425.857 -11402.4 229.844 -170.167 227.169 -13485.5 GPRESSURE: 1901300 432.23 308.878 -104.273 303.896 713.28 123.325 -212.114 301.824 -1198.97 PRESSAVG: 1901300 635.109 69.023 37.2501 69.023 490.308 90.6957 16.7396 95.8075 -1094.84 GPRESSAVG: 1901300 635.631 73.4354 46.8626 64.4967 491.538 96.2998 15.9955 112.717 -1103.76 ENERGY: 1901300 6429.3302 12164.0796 5124.8841 246.8226 -113281.0885 1090.1337 1.9666 0.0000 35158.7786 -53065.0932 308.0394 -88223.8718 -52881.2825 308.7653 -12290.5384 -17.8188 454937.8782 10.1913 7.8045 SMD 1901400 -23.4724 -2.5027 -14.6626 0 -0 71.3298 PRESSURE: 1901400 -11395.2 167.708 -58.8499 167.708 -11097 518.964 -78.4876 523.774 -14003.2 GPRESSURE: 1901400 693.977 -165.177 -56.144 103.482 869.18 452.014 -47.7568 472.449 -1473.32 PRESSAVG: 1901400 722.33 89.2929 -74.2576 89.2929 563.94 100.945 -86.5352 99.2567 -1218.87 GPRESSAVG: 1901400 717.962 99.9566 -83.7741 87.2763 565.377 109.741 -102.821 91.9785 -1209.56 ENERGY: 1901400 6407.6309 12275.5645 5071.6869 283.6633 -113375.0427 1154.0083 1.7887 0.0000 35188.9815 -52991.7184 308.3040 -88180.7000 -52803.3628 308.5643 -12165.1323 29.9457 454892.5773 22.4683 24.5929 SMD 1901500 -23.1839 -3.22504 -14.2479 0 -0 42.4467 PRESSURE: 1901500 -11592.5 249.02 -345.791 249.02 -11849.2 12.7377 -357.106 23.6419 -13888.4 GPRESSURE: 1901500 545.526 -3.24456 -143.759 -83.2394 384.062 -132.483 -201.055 81.4093 -1610.47 PRESSAVG: 1901500 693.054 31.3972 -152.806 31.3972 467.692 89.3343 -171.671 96.219 -1158.64 GPRESSAVG: 1901500 698.462 18.046 -149.278 32.9861 463.176 89.3347 -166.468 95.7514 -1160.82 ENERGY: 1901500 6392.3293 12233.1849 5107.0928 248.2620 -113259.0195 1190.3380 1.3567 0.0000 35080.7590 -53005.6968 307.3558 -88086.4558 -52815.3994 308.4265 -12443.3484 -226.9616 455280.7977 0.7022 0.2730 SMD 1901600 -23.233 -3.58923 -13.9617 0 -0 22.4937 PRESSURE: 1901600 -11180.8 5.11755 16.49 5.11755 -11840.6 481.775 -0.517013 494.409 -13327.4 GPRESSURE: 1901600 1156.18 205.447 -95.4921 69.614 599.384 339.422 -87.1838 274.713 -1022.98 PRESSAVG: 1901600 717.836 70.9997 -221.39 70.9997 518.721 131.331 -232.274 141.34 -1233.96 GPRESSAVG: 1901600 714.255 76.6182 -225.277 73.2723 529.394 125.736 -233.167 142.586 -1233.07 ENERGY: 1901600 6422.4009 12176.5598 5076.6184 252.9140 -113239.6447 1167.2837 1.8995 0.0000 35100.9075 -53041.0609 307.5323 -88141.9683 -52853.1239 307.6341 -12116.2625 244.1952 455172.0558 0.8667 3.5281 SMD 1901700 -23.2491 -3.54369 -14.0059 0 -0 25.4952 PRESSURE: 1901700 -11649.2 -208.279 -338.378 -208.279 -11551.4 597.595 -362.389 604.182 -13002.8 GPRESSURE: 1901700 774.479 78.9701 -463.643 -337.008 967.262 230.043 -386.412 408.178 -793.113 PRESSAVG: 1901700 813.335 15.0538 -97.4962 15.0538 485.139 163.481 -118.055 175.508 -1326.51 GPRESSAVG: 1901700 810.82 21.4652 -97.0951 20.0044 471.498 162.287 -114.691 178.177 -1324.74 ENERGY: 1901700 6414.1403 12325.2849 5080.7189 255.1790 -113892.6884 1568.0881 1.8067 0.0000 35215.2812 -53032.1893 308.5344 -88247.4705 -52852.2196 308.6974 -12067.7894 316.2092 454903.1775 -9.3464 -14.1415 SMD 1901800 -23.4529 -3.10448 -14.0482 0 -0 28.3632 PRESSURE: 1901800 -11438.4 165.824 -151.363 165.824 -11604.3 315.214 -163.563 320.775 -13228.3 GPRESSURE: 1901800 836.341 179.023 -201.785 58.6456 674.971 287.107 -306.608 175.444 -1033.49 PRESSAVG: 1901800 732.776 -28.2649 -79.4613 -28.2649 515.455 106.106 -96.7549 113.656 -1307.44 GPRESSAVG: 1901800 730.991 -33.5772 -71.6385 -25.4427 515.76 110.292 -103.539 116.881 -1314.15 ENERGY: 1901800 6383.6658 12220.8223 5120.8049 258.6112 -113687.3681 1356.6161 0.7525 0.0000 35269.1479 -53076.9474 309.0063 -88346.0953 -52895.6123 308.4535 -12090.3277 159.2733 454774.5069 -19.7346 -22.4663 SMD 1901900 -23.7712 -2.71643 -14.0988 0 -0 31.8044 PRESSURE: 1901900 -11344.8 -271.703 -110.434 -271.703 -11482.8 277.636 -113.907 278.209 -13620.8 GPRESSURE: 1901900 804.74 27.0054 -177.869 -206.973 678.256 -27.6532 -150.978 26.8353 -1248.79 PRESSAVG: 1901900 726.604 -23.729 -17.4741 -23.729 539.579 91.7294 -27.5451 93.903 -1232.8 GPRESSAVG: 1901900 720.259 -15.7182 -17.2979 -37.6699 537.738 88.4919 -28.0722 84.3014 -1229.99 ENERGY: 1901900 6358.2113 12162.9724 5101.5463 240.9898 -113282.5349 1089.3280 1.1753 0.0000 35264.9884 -53063.3233 308.9699 -88328.3118 -52873.0426 309.1135 -12149.4750 78.0704 455290.2407 11.1283 9.3343 SMD 1902000 -23.76 -2.5299 -13.7059 0 -0 4.44194 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1902000 -11684 -216.253 -40.0167 -216.253 -11885.5 360.269 -41.508 359.155 -13449.2 GPRESSURE: 1902000 504.516 94.1411 -140.161 -106.812 292.271 251.924 33.1611 73.3113 -1168.28 PRESSAVG: 1902000 718.101 -19.8924 33.6183 -19.8924 489.56 116.742 31.1612 114.982 -1218.85 GPRESSAVG: 1902000 724.456 -19.5065 19.9662 -12.281 493.475 124.976 42.2038 113.62 -1218.71 TIMING: 1902000 CPU: 44268.2, 0.0232392/step Wall: 44268.2, 0.0232392/step, 26.454 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1902000 6453.8801 12136.3301 5081.9932 244.9234 -113515.2604 1215.2126 1.1939 0.0000 35306.1782 -53075.5489 309.3308 -88381.7271 -52892.4644 309.2115 -12339.5851 -123.8316 455433.2215 -3.7300 -0.2613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1902000 WRITING COORDINATES TO DCD FILE AT STEP 1902000 WRITING COORDINATES TO RESTART FILE AT STEP 1902000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1902000 FINISHED WRITING RESTART VELOCITIES SMD 1902100 -23.784 -2.6321 -13.792 0 -0 10.351 PRESSURE: 1902100 -10824.5 -422.495 73.2418 -422.495 -10957.9 210.629 60.2564 211.621 -13377.2 GPRESSURE: 1902100 1215.23 -201.221 -131.411 -276.296 909.045 67.406 104.994 -175.179 -1184.57 PRESSAVG: 1902100 785.651 -26.6802 39.0996 -26.6802 487.861 160.675 33.8723 160.388 -1254.88 GPRESSAVG: 1902100 782.487 -29.8894 50.7308 -29.524 484.171 148.943 21.9834 168.094 -1249.98 ENERGY: 1902100 6380.7856 12164.9623 5076.9265 241.5038 -113546.5501 1441.3625 0.7784 0.0000 35238.1714 -53002.0597 308.7349 -88240.2310 -52812.0807 308.5957 -11719.8613 313.2343 455344.8115 6.2097 5.5579 SMD 1902200 -23.8433 -2.60033 -14.2124 0 -0 39.495 PRESSURE: 1902200 -11395.4 4.56241 -56.8864 4.56241 -11865.2 -93.2337 -66.2268 -85.0806 -13519.1 GPRESSURE: 1902200 710.563 66.1225 -59.9971 182.013 342.466 161.32 -233.584 17.6188 -1518.89 PRESSAVG: 1902200 691.712 -24.4236 -67.566 -24.4236 551.929 78.6889 -80.046 83.1706 -1198.17 GPRESSAVG: 1902200 691.893 -25.7183 -72.1279 -31.8364 556.965 84.2148 -69.9172 88.2227 -1197.84 ENERGY: 1902200 6380.5198 12228.2291 5066.8946 233.0288 -113317.6656 1113.5353 0.3787 0.0000 35188.0547 -53107.0247 308.2959 -88295.0794 -52922.1169 308.8940 -12259.8858 -155.2853 455910.6806 15.1577 17.0065 SMD 1902300 -23.8175 -2.80037 -14.7784 0 -0 78.7506 PRESSURE: 1902300 -11668.9 -190.386 1.00565 -190.386 -11144.6 27.9128 -11.8291 33.4727 -13326.5 GPRESSURE: 1902300 700.346 -50.0897 178.135 -37.1954 846.197 165.276 95.0101 56.9765 -972.241 PRESSAVG: 1902300 740.041 -60.4082 -5.09544 -60.4082 424.597 23.6442 -14.7695 31.5396 -1229.85 GPRESSAVG: 1902300 744.211 -64.0575 -5.60985 -50.178 426.913 29.1315 -16.819 27.4152 -1229.79 ENERGY: 1902300 6404.5784 12256.6335 5101.6335 264.2453 -113571.5431 1323.8180 0.4341 0.0000 35117.1195 -53103.0807 307.6744 -88220.2003 -52918.8850 308.5023 -12046.6834 191.4341 455353.7081 -21.7384 -19.5556 SMD 1902400 -23.3497 -3.16892 -15.2832 0 -0 113.753 PRESSURE: 1902400 -11606.5 261.435 183.739 261.435 -11970.7 -37.4138 176.855 -40.0815 -13453.9 GPRESSURE: 1902400 508.138 96.2775 361.502 226.193 153.676 58.3075 161.594 -103.948 -1256.6 PRESSAVG: 1902400 761.754 -93.3122 92.7016 -93.3122 521.853 -42.2147 84.8533 -44.4923 -1285.45 GPRESSAVG: 1902400 763.383 -97.1491 95.2169 -98.5021 519.762 -42.0467 84.1509 -42.5511 -1293.07 ENERGY: 1902400 6398.0133 12264.7345 5110.1712 237.1739 -113268.0432 1087.4382 0.3933 0.0000 35053.3971 -53116.7216 307.1161 -88170.1187 -52937.1295 309.1206 -12343.6912 -198.2618 456146.4436 -0.6152 -3.3079 SMD 1902500 -23.0594 -3.39049 -15.3856 0 -0 120.797 PRESSURE: 1902500 -11620.1 -173.917 -330.481 -173.917 -11968.6 147.23 -337.803 141.809 -13255.1 GPRESSURE: 1902500 688.373 -138.636 46.3423 -204.96 179.977 114.808 -274.152 105.781 -1111.11 PRESSAVG: 1902500 630.224 -120.734 -23.9074 -120.734 576.605 45.9097 -29.0317 39.7671 -1187.31 GPRESSAVG: 1902500 630.07 -118.745 -27.1608 -122.535 566.202 45.278 -25.3393 33.5562 -1184.88 ENERGY: 1902500 6297.1237 12206.0747 5084.5089 238.5311 -113504.9979 1315.2578 0.3569 0.0000 35244.5466 -53118.5982 308.7908 -88363.1448 -52927.4063 308.2811 -12281.2574 -80.9209 454772.4885 6.5069 3.7973 SMD 1902600 -23.332 -3.06827 -14.3228 0 -0 46.8822 PRESSURE: 1902600 -11196.2 16.5399 72.3042 16.5399 -11119.2 64.4654 64.5486 56.0472 -13396.7 GPRESSURE: 1902600 985.034 116.839 101.396 132.698 589.203 166.938 124.81 65.6238 -1003.18 PRESSAVG: 1902600 895.522 -60.8957 7.96942 -60.8957 584.232 46.6585 3.1307 41.8613 -1465.07 GPRESSAVG: 1902600 890.763 -55.9887 9.57533 -57.0211 589.916 38.0142 -4.02234 51.8736 -1460.12 ENERGY: 1902600 6356.8633 12208.0086 5135.2858 248.4183 -113266.3504 1158.1666 1.7395 0.0000 35094.2301 -53063.6382 307.4738 -88157.8683 -52874.3917 308.4244 -11904.0192 190.3516 455466.4272 4.8957 6.8517 SMD 1902700 -23.7792 -2.90388 -13.7241 0 -0 5.21825 PRESSURE: 1902700 -11108.5 -165.681 42.8382 -165.681 -11815.4 122.432 44.7029 115.358 -13874.5 GPRESSURE: 1902700 840.091 -172.506 226.531 -75.1312 274.807 177.295 156.034 8.24473 -1477.81 PRESSAVG: 1902700 731.947 68.3101 73.1761 68.3101 447.654 57.0873 72.1791 50.4786 -1207.88 GPRESSAVG: 1902700 726.084 72.2966 69.1956 62.2745 452.784 68.2356 82.4023 38.0508 -1204.82 ENERGY: 1902700 6424.4392 12132.5383 5074.8411 256.0724 -113428.6211 1272.5423 1.2930 0.0000 35271.0686 -52995.8261 309.0232 -88266.8946 -52804.7228 309.0559 -12266.0958 -120.9696 455488.7339 -9.4258 -8.6491 SMD 1902800 -24.046 -3.12037 -13.559 0 0 -6.32073 PRESSURE: 1902800 -11316.1 151.272 192.739 151.272 -11572.7 195.937 190.352 194.102 -12806.5 GPRESSURE: 1902800 749.087 30.8135 71.7939 137.893 550.147 268.026 51.5084 158.23 -630.213 PRESSAVG: 1902800 776.196 0.318912 77.251 0.318912 413.891 191.32 77.8981 188.128 -1163.95 GPRESSAVG: 1902800 785.936 -3.91589 83.4757 0.510974 407.832 182.564 63.2581 183.207 -1170.95 ENERGY: 1902800 6454.5907 12214.0449 5085.4651 249.3838 -113334.4133 1001.0692 2.3036 0.0000 35288.9423 -53038.6137 309.1798 -88327.5560 -52854.8059 309.3583 -11898.4623 223.0071 454644.4821 8.7107 7.6051 SMD 1902900 -23.5465 -3.68691 -13.6349 0 0 -1.12025 PRESSURE: 1902900 -10821.2 -16.1894 275.739 -16.1894 -11384.6 135.729 272.966 142.473 -13038 GPRESSURE: 1902900 1121.64 182.595 109.596 75.8364 799.524 232.384 87.3091 197.351 -906.046 PRESSAVG: 1902900 677.45 58.8765 82.081 58.8765 534.989 184.093 81.3006 188.155 -1272.05 GPRESSAVG: 1902900 678.764 58.624 73.5145 65.7381 544.226 190.742 87.894 191.546 -1273.71 ENERGY: 1902900 6427.1530 12191.5601 5104.6384 241.0061 -113436.2827 1222.0435 2.3284 0.0000 35161.2724 -53086.2809 308.0612 -88247.5532 -52906.0183 308.7276 -11747.9473 338.3739 454014.8428 -19.8717 -16.9063 SMD 1903000 -23.3621 -4.17383 -13.9687 0 -0 22.004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1903000 -11397.1 419.649 -55.1321 419.649 -11759.7 168.354 -60.1479 167.808 -13178.2 GPRESSURE: 1903000 645.959 334.304 -36.3454 530.325 54.2732 196.269 -76.5938 71.9723 -1031.9 PRESSAVG: 1903000 734.163 19.4144 4.1626 19.4144 465.116 139.554 0.407744 141.761 -1182.27 GPRESSAVG: 1903000 730.403 23.7262 5.70072 15.7614 465.782 126.992 4.83544 147.372 -1174.42 TIMING: 1903000 CPU: 44291.4, 0.0231967/step Wall: 44291.4, 0.0231968/step, 26.3992 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1903000 6378.9374 12225.8225 5165.8196 256.0403 -113360.8106 1068.2527 1.8747 0.0000 35201.4335 -53062.6299 308.4131 -88264.0634 -52870.6023 308.4972 -12111.6996 -110.5563 453895.2689 5.6692 7.2561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1903000 WRITING COORDINATES TO DCD FILE AT STEP 1903000 WRITING COORDINATES TO RESTART FILE AT STEP 1903000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1903000 FINISHED WRITING RESTART VELOCITIES SMD 1903100 -23.3531 -4.2571 -13.9419 0 -0 20.0749 PRESSURE: 1903100 -11763.1 -115.259 -58.3491 -115.259 -10945.1 27.1157 -70.1812 28.0135 -13284.1 GPRESSURE: 1903100 667.12 50.2358 21.7964 32.8733 1002.5 -174.101 -5.62801 116.399 -880.88 PRESSAVG: 1903100 673.484 83.0376 -4.21141 83.0376 530.5 44.2419 -13.6685 47.6664 -1238.28 GPRESSAVG: 1903100 680.07 72.4928 -10.3519 73.6831 524.355 50.0869 -15.8671 41.2532 -1238 ENERGY: 1903100 6327.1401 12214.8396 5096.3680 240.6630 -113350.7028 1198.5240 1.0079 0.0000 35206.4859 -53065.6742 308.4573 -88272.1600 -52873.7471 308.7978 -11997.3928 262.9118 454084.8102 -11.4335 -11.1934 SMD 1903200 -23.5832 -3.59809 -13.8691 0 -0 14.9436 PRESSURE: 1903200 -12110 15.9948 -433.061 15.9948 -12361.8 -109.409 -434.867 -110.231 -13983.1 GPRESSURE: 1903200 281.347 -21.1882 -265.653 238.088 152.269 58.4572 -40.7792 85.4704 -1474.37 PRESSAVG: 1903200 751.376 101.863 -56.957 101.863 470.062 -64.2306 -61.9964 -62.8232 -1127.8 GPRESSAVG: 1903200 754.603 98.4014 -39.5024 119.744 476.662 -62.0692 -67.9931 -53.1039 -1136.89 ENERGY: 1903200 6362.5929 12459.9306 5097.8412 239.7461 -113508.4145 1082.8832 0.3707 0.0000 35120.5059 -53144.5439 307.7040 -88265.0498 -52956.1636 309.2692 -12818.3075 -346.9166 455491.1876 31.2131 31.4569 SMD 1903300 -23.7831 -3.17604 -13.804 0 -0 10.3515 PRESSURE: 1903300 -11719.9 111.945 -302.825 111.945 -12019.6 132.022 -292.198 117.868 -13865.7 GPRESSURE: 1903300 567.62 18.7565 -41.1864 -54.8495 363.005 197.934 -186.442 204.089 -1553.38 PRESSAVG: 1903300 804.257 38.4962 1.30092 38.4962 483.132 48.8308 6.46754 38.3291 -1253.29 GPRESSAVG: 1903300 798.08 35.3674 -0.582668 37.7043 474.757 36.6694 14.3742 41.3077 -1249.77 ENERGY: 1903300 6434.8124 12301.2531 5084.8340 245.5123 -113463.6686 1176.1491 0.8939 0.0000 35076.5435 -53143.6703 307.3189 -88220.2138 -52962.3946 308.8737 -12535.0357 -207.5862 456162.3829 11.3667 7.6882 SMD 1903400 -24.0231 -3.16695 -13.9213 0 -0 18.4325 PRESSURE: 1903400 -11109.9 118.42 -252.394 118.42 -11110.5 -100.491 -240.336 -106.136 -13975 GPRESSURE: 1903400 1275.08 288.108 -88.3562 57.0623 915.036 17.8365 -194.216 -40.1421 -1162.33 PRESSAVG: 1903400 857.885 -42.2506 -87.3908 -42.2506 471.802 -51.5093 -76.5235 -57.9434 -1385.86 GPRESSAVG: 1903400 848.528 -36.8151 -92.7547 -45.6677 480.652 -44.5487 -69.0763 -54.8912 -1387.69 ENERGY: 1903400 6402.8869 12199.0506 5118.0574 242.0417 -113568.5609 1317.8198 0.6358 0.0000 35161.8446 -53126.2241 308.0662 -88288.0687 -52941.6683 308.5990 -12065.1070 342.5972 455009.7052 -18.7250 -19.5029 SMD 1903500 -24.2498 -3.18146 -13.9636 0 -0 21.3054 PRESSURE: 1903500 -11014.3 158.534 -235.789 158.534 -11476.1 -33.0307 -222.207 -34.4321 -13555.8 GPRESSURE: 1903500 1063.34 67.2835 -300.936 11.0455 656.629 -155.902 -2.91528 2.63196 -1359.33 PRESSAVG: 1903500 855.515 -38.7035 -17.1107 -38.7035 526.689 -52.4647 -0.93501 -55.4861 -1313.62 GPRESSAVG: 1903500 865.253 -41.8251 -20.7555 -47.5774 522.302 -51.7003 -12.6684 -59.5192 -1318.81 ENERGY: 1903500 6341.4874 12140.0639 5072.6535 239.1232 -113713.6097 1326.6264 0.4582 0.0000 35445.2638 -53147.9333 310.5494 -88593.1971 -52957.2045 309.2577 -12015.4096 120.2147 455078.8314 22.8607 22.9142 SMD 1903600 -24.237 -3.61568 -14.276 0 -0 42.9406 PRESSURE: 1903600 -10917.7 165.154 63.4211 165.154 -11457.5 128.552 75.2641 124.987 -12964.7 GPRESSURE: 1903600 1093.34 10.9156 71.0256 260.375 675.857 32.6774 79.2156 62.2957 -1246.89 PRESSAVG: 1903600 785.913 30.0501 -67.7013 30.0501 500.738 -8.70365 -55.2942 -7.72709 -1307.3 GPRESSAVG: 1903600 782.001 38.9278 -71.2781 37.131 502.864 -12.36 -50.694 -3.11986 -1303.54 ENERGY: 1903600 6404.5116 12105.9327 5140.6263 272.4743 -113660.4072 1288.3412 0.8182 0.0000 35216.4658 -53231.2371 308.5448 -88447.7030 -53041.8601 308.7834 -11779.9629 174.1000 455064.6030 -6.8816 -6.2250 SMD 1903700 -24.4249 -4.42811 -14.5221 0 -0 59.9663 PRESSURE: 1903700 -10961.2 47.678 -125.653 47.678 -11195.3 -154.095 -118.382 -155.049 -13242.4 GPRESSURE: 1903700 1004.99 -13.412 -97.5983 -77.2686 770.011 50.4304 -56.7994 -69.2545 -1225.83 PRESSAVG: 1903700 777.336 -76.8809 76.4508 -76.8809 472.474 70.6419 86.0084 68.796 -1316.93 GPRESSAVG: 1903700 778.117 -75.8703 84.1645 -77.8957 467.009 77.3314 82.9026 56.2248 -1310.31 ENERGY: 1903700 6362.6411 12270.8069 5106.4980 234.1889 -113382.2488 1230.4481 1.1877 0.0000 35063.3763 -53113.1018 307.2035 -88176.4780 -52929.3908 308.6890 -11799.6374 183.0582 455889.7577 -22.3722 -21.7289 SMD 1903800 -24.5641 -4.23962 -15.3567 0 -0 117.886 PRESSURE: 1903800 -11745.3 -339.488 120.152 -339.488 -11803.3 375.794 131.513 363.534 -13209.1 GPRESSURE: 1903800 638.623 41.5082 156.738 -47.5929 329.478 221.813 220.963 199.941 -1342.98 PRESSAVG: 1903800 661.253 -72.9762 127.507 -72.9762 657.841 85.8301 135.275 76.4675 -1348.37 GPRESSAVG: 1903800 666.295 -75.2543 112.38 -71.632 661.468 83.6191 131.812 88.1356 -1351.94 ENERGY: 1903800 6375.3602 12202.6574 5076.0965 240.6952 -113504.4500 1212.4814 1.5451 0.0000 35366.9460 -53028.6681 309.8632 -88395.6141 -52843.8913 309.6203 -12252.5584 -124.9603 455726.7843 -9.7578 -8.0584 SMD 1903900 -24.1971 -3.82052 -15.1718 0 -0 104.967 PRESSURE: 1903900 -11827.5 -724.091 -69.9784 -724.091 -11488.2 102.753 -61.5719 84.1885 -12965.3 GPRESSURE: 1903900 503.603 -298.6 -61.8947 -348.592 496.592 31.9864 -121.65 27.0631 -1064.51 PRESSAVG: 1903900 716.632 -167.037 -54.8046 -167.037 505.352 71.0665 -45.1685 54.8268 -1229.84 GPRESSAVG: 1903900 716.464 -168.121 -33.7293 -156.261 510.634 65.4806 -44.16 53.7794 -1235.93 ENERGY: 1903900 6424.5805 12415.1342 5081.2007 249.9218 -113020.8329 1061.7798 1.0877 0.0000 34850.0985 -52937.0296 305.3349 -87787.1281 -52748.7188 309.2851 -12093.6495 -21.4399 455801.8166 -2.6201 -2.9459 SMD 1904000 -23.944 -3.37671 -15.0775 0 -0 98.3465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1904000 -11536.3 -259.74 104.686 -259.74 -11766.3 398.424 112.065 384.32 -13090.2 GPRESSURE: 1904000 914.766 66.6324 -86.669 -136.649 767.486 354.339 18.9281 391.574 -823.701 PRESSAVG: 1904000 643.685 -69.2912 30.9997 -69.2912 455.696 159.305 42.5887 141.971 -1068.39 GPRESSAVG: 1904000 646.115 -68.2491 26.3399 -77.7212 445.866 170.709 37.6394 122.989 -1059.05 TIMING: 1904000 CPU: 44314.6, 0.0232502/step Wall: 44314.6, 0.0232502/step, 26.4536 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1904000 6303.8129 12233.4622 5119.3815 254.0928 -113634.4436 1475.3680 1.1368 0.0000 35321.9550 -52925.2343 309.4690 -88247.1893 -52736.6490 308.6987 -12130.9465 286.1837 455310.1980 10.3284 10.9769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1904000 WRITING COORDINATES TO DCD FILE AT STEP 1904000 WRITING COORDINATES TO RESTART FILE AT STEP 1904000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1904000 FINISHED WRITING RESTART VELOCITIES SMD 1904100 -23.7169 -3.28019 -14.8489 0 -0 82.3945 PRESSURE: 1904100 -11754 -354.838 -260.923 -354.838 -11540.8 263.911 -251.222 245.127 -13832.5 GPRESSURE: 1904100 353.338 -57.0768 -92.6505 -233.502 796.576 214.674 -250.535 214.384 -1344.08 PRESSAVG: 1904100 687.32 -33.3068 -20.6314 -33.3068 551.326 109.117 -14.2007 92.534 -1254.21 GPRESSAVG: 1904100 682.888 -48.5984 -25.1231 -44.7243 555.235 102.54 -7.94216 114.579 -1252.62 ENERGY: 1904100 6400.2977 12400.6832 5038.4178 241.1306 -113325.9374 1190.0033 1.8026 0.0000 35039.0209 -53014.5813 306.9901 -88053.6021 -52833.7623 309.0792 -12375.7633 -64.7231 455895.1202 -5.1876 -4.8313 SMD 1904200 -23.4367 -3.24266 -14.6125 0 -0 65.9002 PRESSURE: 1904200 -11329.6 -250.154 -235.672 -250.154 -11717.4 2.91063 -212.738 -9.00036 -13440.1 GPRESSURE: 1904200 992.744 11.3828 -183.907 52.3361 474.806 -204.282 -150.087 -135.437 -1141.13 PRESSAVG: 1904200 752.323 -52.1592 36.5536 -52.1592 427.234 151.651 51.6864 133.88 -1157.68 GPRESSAVG: 1904200 748.068 -43.9475 36.923 -48.9208 424.555 154.614 59.3894 131.449 -1165.43 ENERGY: 1904200 6336.4339 12262.0871 5045.1555 245.3828 -113476.9624 1171.4811 3.5352 0.0000 35497.7116 -52915.1751 311.0089 -88412.8867 -52733.1940 309.4674 -12162.3454 108.8072 455446.2535 7.2916 2.3971 LDB: ============= START OF LOAD BALANCING ============== 44363.7 LDB: ============== END OF LOAD BALANCING =============== 44363.7 SMD 1904300 -23.3077 -3.49828 -14.5201 0 -0 59.4085 PRESSURE: 1904300 -11443.1 -56.616 86.0064 -56.616 -11728.6 344.609 116.46 339.687 -13688 GPRESSURE: 1904300 687.852 -66.7025 -51.7873 -72.1612 379.781 278.86 180.438 239.302 -1255.41 PRESSAVG: 1904300 721.064 -34.6748 -29.8048 -34.6748 478.694 117.622 -4.28189 109.222 -1195.68 GPRESSAVG: 1904300 716.868 -20.5608 -20.0144 -28.0486 473.946 107.467 -12.9281 106.227 -1190.22 ENERGY: 1904300 6465.0501 12205.2328 5131.8731 256.3005 -113554.3038 1284.6473 3.0455 0.0000 35209.8250 -52998.3295 308.4866 -88208.1545 -52811.0697 310.1435 -12286.5451 -62.5913 454400.3125 1.3593 0.1989 LDB: ============= START OF LOAD BALANCING ============== 44366 LDB: TIME 44366 LOAD: AVG 1.54643 MAX 1.60772 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26453 LDB: TIME 44366 LOAD: AVG 1.54643 MAX 1.60772 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26453 LDB: ============== END OF LOAD BALANCING =============== 44366 SMD 1904400 -23.4165 -3.41196 -14.7425 0 -0 74.7912 PRESSURE: 1904400 -11328.1 -54.6056 78.546 -54.6056 -11405.3 -0.760803 113.146 -2.93818 -13466.8 GPRESSURE: 1904400 861.845 -84.1086 -82.7781 109.937 738.361 5.02641 89.3072 76.6213 -936.361 PRESSAVG: 1904400 673.653 -110.404 -49.9885 -110.404 418.848 -18.1996 -15.8 -21.8849 -1100.06 GPRESSAVG: 1904400 678.5 -125.086 -52.9269 -113.179 423.695 -15.7813 -16.2861 -13.8499 -1100.75 ENERGY: 1904400 6364.7783 12116.4845 5108.1878 223.3591 -113502.1925 1353.2639 3.9439 0.0000 35385.9366 -52946.2384 310.0296 -88332.1751 -52756.4190 309.5410 -12066.7623 221.2816 454208.2020 -2.5209 0.4822 SMD 1904500 -23.6326 -2.91259 -14.9264 0 -0 87.5047 PRESSURE: 1904500 -11616.3 -99.8764 -268.581 -99.8764 -11440.9 -113.353 -239.007 -111.03 -13956.6 GPRESSURE: 1904500 436.763 -18.1344 17.9831 -51.5428 322.025 0.462918 -167.932 21.4265 -1733.33 PRESSAVG: 1904500 777.961 -104.979 -29.3845 -104.979 526.351 -73.4559 6.92439 -70.3143 -1189.83 GPRESSAVG: 1904500 773.37 -99.0098 -22.6474 -108.574 527.249 -66.5573 -0.35917 -75.3713 -1191.65 ENERGY: 1904500 6414.3925 12316.9459 5094.4585 251.8318 -113587.3338 1282.3301 3.3104 0.0000 35354.3933 -52869.6713 309.7532 -88224.0646 -52682.5698 310.0851 -12337.9454 -324.8484 455643.7443 38.1607 36.3227 SMD 1904600 -23.7208 -2.28669 -14.8956 0 -0 85.2922 PRESSURE: 1904600 -10840.7 -264.024 -94.2403 -264.024 -11132.5 72.0585 -60.2137 59.0267 -13256.2 GPRESSURE: 1904600 1159.38 31.1036 -48.2745 -216.49 655.535 166.717 -221.534 192.291 -1099.67 PRESSAVG: 1904600 726.778 -50.5088 -87.3726 -50.5088 466.928 -2.99699 -59.7559 -5.09594 -1223.32 GPRESSAVG: 1904600 730.304 -44.7954 -97.9945 -43.0201 463.252 2.82901 -46.2996 3.06178 -1220.26 ENERGY: 1904600 6456.5585 12183.1077 5187.1608 270.6398 -113469.0756 1291.3129 2.5443 0.0000 35318.8963 -52758.8552 309.4422 -88077.7515 -52573.3399 309.9416 -11743.1686 238.4152 455319.6584 -9.8709 -8.9000 SMD 1904700 -23.4261 -2.46316 -14.9368 0 -0 88.0831 PRESSURE: 1904700 -11020.8 0.555031 -210.532 0.555031 -11569.1 -620.88 -187.477 -618.575 -13173 GPRESSURE: 1904700 1001.48 98.4321 -54.5156 55.3652 638.707 -379.725 -45.4485 -397.71 -951.273 PRESSAVG: 1904700 679.825 22.375 -44.1249 22.375 517.165 -57.3521 -22.2612 -58.8997 -1192.9 GPRESSAVG: 1904700 681.143 17.9639 -42.5918 30.3737 519.755 -53.207 -26.3655 -68.6114 -1194.72 ENERGY: 1904700 6346.3761 12232.0419 5103.4457 218.2894 -113234.5180 1215.5692 2.3166 0.0000 35321.9599 -52794.5193 309.4690 -88116.4791 -52600.4356 309.5258 -11921.0062 229.6371 455630.6143 1.3628 2.0586 SMD 1904800 -23.5176 -2.95818 -14.9238 0 -0 87.1158 PRESSURE: 1904800 -11118.9 58.458 368.872 58.458 -11407.9 -192.639 384.476 -202.307 -13394.2 GPRESSURE: 1904800 841.822 137.019 203.234 109.074 683.923 29.4415 254.586 -155.106 -1020.51 PRESSAVG: 1904800 693.962 32.7373 -34.5569 32.7373 400.471 -96.4314 -14.036 -100.699 -1138.62 GPRESSAVG: 1904800 695.157 24.72 -37.4113 21.2881 392.878 -107.044 -21.2512 -88.9636 -1135.71 ENERGY: 1904800 6374.4176 12203.7650 5116.1270 237.9479 -113530.2732 1446.2637 1.5366 0.0000 35316.8747 -52833.3407 309.4245 -88150.2155 -52633.0265 309.9454 -11973.6651 168.4112 455970.8044 -14.7289 -15.8927 SMD 1904900 -23.8252 -2.71689 -14.0721 0 -0 27.8692 PRESSURE: 1904900 -11091.3 -118.986 336.595 -118.986 -10838.5 170.654 357.176 173.711 -13418.1 GPRESSURE: 1904900 955.843 -21.4312 338.1 -129.923 925.964 166.285 163.985 152.587 -1197.38 PRESSAVG: 1904900 741.947 20.6925 -3.06413 20.6925 563.879 -37.0028 16.1877 -39.4737 -1283.81 GPRESSAVG: 1904900 742.118 19.9256 -8.13439 28.0999 573.625 -33.6355 25.4185 -56.7364 -1295.02 ENERGY: 1904900 6426.8268 12259.0987 5125.5318 238.5593 -113420.8470 1329.0558 1.7076 0.0000 35224.5547 -52815.5123 308.6156 -88040.0670 -52632.8604 309.6474 -11782.6181 228.1437 455290.7341 7.3404 6.9083 SMD 1905000 -23.7083 -3.15552 -13.8204 0 -0 10.3131 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1905000 -11961.2 -107.095 -257.949 -107.095 -11537.6 -113.512 -233.469 -108.027 -13738.9 GPRESSURE: 1905000 230.188 -66.5433 -177.476 55.5982 215.652 -124.532 -232.292 -113.328 -1530.55 PRESSAVG: 1905000 718.128 -2.29015 48.0465 -2.29015 534.598 56.8027 70.8994 61.9144 -1242.1 GPRESSAVG: 1905000 712.647 8.00457 48.8113 -8.93196 530.944 56.5588 68.6443 68.2626 -1232.83 TIMING: 1905000 CPU: 44337.9, 0.0232592/step Wall: 44337.9, 0.0232592/step, 26.4574 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1905000 6397.8298 12278.7031 5104.8361 248.1506 -113145.3395 1211.0059 2.3466 0.0000 35147.6715 -52754.7960 307.9420 -87902.4675 -52571.0798 309.2686 -12412.5311 -361.5691 456411.3135 3.5411 3.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1905000 WRITING COORDINATES TO DCD FILE AT STEP 1905000 WRITING COORDINATES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART VELOCITIES SMD 1905100 -23.7164 -4.12832 -14.1734 0 -0 34.7675 PRESSURE: 1905100 -12297.6 120.707 641.058 120.707 -11834.1 482.792 661.85 482.849 -13814 GPRESSURE: 1905100 -36.5865 116.483 357.107 -43.284 145.181 393.866 435.102 347.644 -1598.39 PRESSAVG: 1905100 662.881 -43.8582 27.9218 -43.8582 580.686 -2.92167 48.187 -1.73679 -1257.56 GPRESSAVG: 1905100 669.989 -45.4691 31.0819 -51.8555 590.03 -12.2783 52.0645 -3.31994 -1258.01 ENERGY: 1905100 6419.4925 12133.3043 5091.9652 251.4197 -113301.6227 1139.7842 1.9001 0.0000 35442.9963 -52820.7605 310.5295 -88263.7568 -52628.0775 309.3961 -12648.5689 -496.5971 457367.8122 -4.6651 0.6692 SMD 1905200 -24.2908 -4.27919 -14.1155 0 -0 30.6738 PRESSURE: 1905200 -11541.3 -21.4755 305.157 -21.4755 -11540.1 41.1081 313.679 36.4216 -13342.6 GPRESSURE: 1905200 876.029 -118.028 19.5068 8.19387 496.571 -65.1408 51.7397 -63.8873 -943.193 PRESSAVG: 1905200 751.345 119.387 91.1385 119.387 510.052 74.7494 105.227 73.2676 -1136.39 GPRESSAVG: 1905200 755.04 118.116 104.636 126.234 504.651 81.1986 87.7875 76.58 -1137.2 ENERGY: 1905200 6413.5425 12135.3748 5066.6717 263.1526 -113470.0188 1364.9315 1.1988 0.0000 35465.9556 -52759.1913 310.7306 -88225.1469 -52570.8560 309.9493 -12141.3070 143.1357 457102.1961 41.6690 40.8293 SMD 1905300 -24.5304 -3.60379 -13.9906 0 -0 21.9266 PRESSURE: 1905300 -11923 290.684 353.696 290.684 -11748.1 -161.266 379.237 -178.989 -13831.2 GPRESSURE: 1905300 528.017 238.579 331.537 400.564 474.322 9.49711 217.588 -244.851 -1544.48 PRESSAVG: 1905300 651.143 58.3818 159.982 58.3818 452.832 95.575 181.409 81.3916 -1193.13 GPRESSAVG: 1905300 646.922 67.8631 149.995 48.1192 456.666 102.33 193.633 70.1445 -1197.48 ENERGY: 1905300 6464.9169 12295.4705 5074.7364 264.7492 -113349.0541 1272.8828 1.5167 0.0000 35186.8794 -52787.9023 308.2856 -87974.7816 -52608.4489 310.4572 -12500.7695 -180.7121 456497.1974 -29.7171 -31.2961 SMD 1905400 -23.3646 -3.74635 -14.0095 0 -0 23.1701 PRESSURE: 1905400 -12003.4 -72.6499 265.185 -72.6499 -11777 65.8242 270.003 67.7293 -13060.3 GPRESSURE: 1905400 427.961 26.6565 369.739 -29.2647 430.184 -3.28434 226.019 -20.7086 -1076.98 PRESSAVG: 1905400 688.834 140.492 54.074 140.492 503.68 -45.0614 60.0964 -48.992 -1121.11 GPRESSAVG: 1905400 686.097 131.92 58.7272 153.108 504.436 -52.1384 64.2323 -43.4637 -1117.67 ENERGY: 1905400 6430.2351 12166.1769 5120.2396 252.3722 -113338.3957 1111.7613 2.2996 0.0000 35432.3371 -52822.9738 310.4361 -88255.3109 -52635.9692 310.3015 -12280.2565 -72.9438 456481.0709 23.8004 24.2868 SMD 1905500 -23.3072 -3.34403 -13.9066 0 -0 15.952 PRESSURE: 1905500 -11335 244.666 167.802 244.666 -11897 344.142 162.219 343.975 -13226.8 GPRESSURE: 1905500 798.335 54.0885 37.4089 143.385 455.845 179.611 173.956 268.144 -1261.53 PRESSAVG: 1905500 670.665 56.6965 90.295 56.6965 542.107 94.0146 89.3247 91.3146 -1251.14 GPRESSAVG: 1905500 664.388 50.8283 84.8073 53.2265 536.322 93.063 85.8533 102.968 -1249.39 ENERGY: 1905500 6388.6912 12299.4637 5063.7376 241.9523 -113537.2612 1375.1210 2.2160 0.0000 35232.3296 -52933.7499 308.6838 -88166.0795 -52744.7616 310.3833 -12152.9326 -2.4487 455716.4657 -12.7896 -16.2253 SMD 1905600 -23.4502 -3.17604 -13.7252 0 -0 3.27799 PRESSURE: 1905600 -10494.1 439.016 -102.343 439.016 -11898.8 570.38 -103.004 567.46 -13137.5 GPRESSURE: 1905600 1359.03 178.677 1.81931 224.012 537.281 248.382 -94.4005 200.424 -1113.76 PRESSAVG: 1905600 823.712 153.837 -43.8996 153.837 407.375 117.727 -49.5516 117.285 -1211.04 GPRESSAVG: 1905600 825.16 152.122 -44.7521 153.517 411.991 129.89 -50.9511 102.456 -1222.43 ENERGY: 1905600 6334.8759 12274.8148 5104.2235 257.3116 -113603.0315 1318.3906 1.1913 0.0000 35270.4750 -53041.7489 309.0180 -88312.2239 -52859.2285 309.3757 -11843.4677 260.8502 455895.8580 6.6808 4.9066 SMD 1905700 -23.487 -3.26737 -13.4081 0 0 -18.8198 PRESSURE: 1905700 -10725.7 336.771 -638.229 336.771 -12138 208.51 -633.944 202.834 -13060 GPRESSURE: 1905700 1092.98 271.339 -337.785 446.946 348.33 185.213 -222.438 117.823 -1033.47 PRESSAVG: 1905700 799.686 174.091 31.7522 174.091 336.677 72.0324 31.5921 67.0174 -1220.67 GPRESSAVG: 1905700 802.727 175.079 38.0964 170.531 329.834 61.749 38.6321 69.3446 -1203.95 ENERGY: 1905700 6407.6202 12189.6240 5098.2578 259.2299 -113566.4289 1329.5143 0.4285 0.0000 35236.5395 -53045.2147 308.7206 -88281.7542 -52859.2698 309.1804 -11974.5814 135.9473 454875.9531 -28.1017 -23.7959 SMD 1905800 -23.7647 -3.84404 -13.3934 0 0 -19.9107 PRESSURE: 1905800 -12022.5 345.674 -263.529 345.674 -12573.8 372.427 -249.443 363.896 -13754.5 GPRESSURE: 1905800 -25.8851 171.761 -148.461 136.414 -251.989 98.8766 -195.815 189.464 -1947.17 PRESSAVG: 1905800 808.812 146.668 -91.41 146.668 314.679 127.574 -82.3342 120.224 -1149.71 GPRESSAVG: 1905800 812.461 147.023 -98.389 148.381 320.196 124.267 -88.1192 114.868 -1157.27 ENERGY: 1905800 6385.9521 12328.7614 5052.6827 247.0699 -113112.9567 755.5726 1.6766 0.0000 35358.5260 -52982.7154 309.7894 -88341.2413 -52799.9961 308.9737 -12783.6268 -741.6802 456099.7389 -8.7399 -8.2025 SMD 1905900 -23.962 -4.17652 -13.5404 0 0 -9.76658 PRESSURE: 1905900 -11800.5 148.289 -132.888 148.289 -12306.5 422.421 -117.577 420.168 -13142.8 GPRESSURE: 1905900 407.744 43.8959 8.88352 92.8655 142 58.9305 -112.758 93.9629 -925.409 PRESSAVG: 1905900 738.87 144.676 -1.60259 144.676 390.655 28.7342 11.9599 23.0924 -1062.21 GPRESSAVG: 1905900 737.962 154.901 -15.0103 143.058 391.365 32.2875 12.6219 27.0325 -1067.02 ENERGY: 1905900 6532.8420 12275.7052 5065.2206 233.9429 -113456.0412 1161.8702 1.5048 0.0000 35156.0597 -53028.8958 308.0155 -88184.9555 -52846.2244 309.2790 -12416.6148 -125.2217 455668.3753 22.4392 20.7673 SMD 1906000 -24.3224 -4.21039 -13.4031 0 0 -19.3743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1906000 -11688.7 348.268 -264.881 348.268 -11948.9 183.732 -258.156 179.719 -12934.7 GPRESSURE: 1906000 684.679 238.035 -133.827 309.288 522.749 -10.4058 -73.8782 107.078 -907.772 PRESSAVG: 1906000 692.504 129.75 5.92207 129.75 374.008 -115.14 14.9182 -120.129 -1077.06 GPRESSAVG: 1906000 694.475 126.465 14.3411 132.684 375.213 -113.984 18.9748 -112.988 -1081.24 TIMING: 1906000 CPU: 44361.1, 0.023262/step Wall: 44361.1, 0.023262/step, 26.4541 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1906000 6369.2906 12337.0966 5067.0703 247.1755 -113441.8602 1250.2739 1.2113 0.0000 35103.8129 -53065.9292 307.5578 -88169.7421 -52882.3232 308.9371 -12190.7842 99.8856 454998.8419 -3.5168 -3.8510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1906000 WRITING COORDINATES TO DCD FILE AT STEP 1906000 WRITING COORDINATES TO RESTART FILE AT STEP 1906000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1906000 FINISHED WRITING RESTART VELOCITIES SMD 1906100 -24.5758 -3.88152 -13.237 0 0 -30.9844 PRESSURE: 1906100 -11549.7 400.538 -335.71 400.538 -11480.1 -309.023 -325.292 -305.891 -12914.2 GPRESSURE: 1906100 655.602 152.256 -101.804 224.952 604.666 -219.221 -24.7304 -204.843 -844.717 PRESSAVG: 1906100 747.71 160.383 7.19208 160.383 310.978 41.9877 16.6467 41.0964 -1131.03 GPRESSAVG: 1906100 744.996 160.033 9.1403 157.132 306.676 44.6446 6.08892 31.6282 -1124.61 ENERGY: 1906100 6449.9117 12359.3851 5104.4635 258.8661 -113580.5207 1424.2223 0.8653 0.0000 34980.6507 -53002.1561 306.4787 -87982.8067 -52820.9297 309.0026 -11981.3425 138.5167 454348.4093 -24.1156 -24.3122 SMD 1906200 -24.4212 -3.44354 -13.6443 0 0 -2.75891 PRESSURE: 1906200 -11836.7 122.845 -187.031 122.845 -12390 -350.517 -176.499 -348.259 -13838.9 GPRESSURE: 1906200 569.512 -42.9096 108.977 -52.9887 -269.35 -201.055 203.248 -78.7675 -1616.95 PRESSAVG: 1906200 765.605 95.6895 13.375 95.6895 354.081 -44.2395 27.8193 -41.034 -1129.55 GPRESSAVG: 1906200 759.229 84.8598 20.3342 104.182 354.821 -36.1354 28.7763 -40.17 -1124.69 ENERGY: 1906200 6438.7718 12291.6662 5049.7525 244.0293 -113312.4422 1116.8262 0.8316 0.0000 35129.6182 -53040.9464 307.7839 -88170.5645 -52861.6922 308.5484 -12688.5323 -438.9281 455933.7410 -3.2868 -3.5474 SMD 1906300 -23.9051 -3.34414 -13.075 0 0 -42.3825 PRESSURE: 1906300 -11574.3 172.028 12.8322 172.028 -12026.7 -62.8711 12.2894 -63.8431 -13013.9 GPRESSURE: 1906300 842.627 221.778 -159.484 122.257 137.908 103.623 3.32987 101.077 -1096.58 PRESSAVG: 1906300 712.848 31.6158 -14.4945 31.6158 297.617 -65.9384 -5.88564 -63.7843 -1001.56 GPRESSAVG: 1906300 723.976 45.9542 -6.02075 33.4144 298.377 -74.7389 -0.332587 -61.1845 -1004.13 ENERGY: 1906300 6356.6681 12293.7037 5063.8613 262.7996 -113422.8248 1310.4770 0.7857 0.0000 35105.5853 -53028.9441 307.5733 -88134.5294 -52838.8703 309.3665 -12204.9581 -38.6830 456076.6684 2.9669 6.0739 SMD 1906400 -23.4376 -3.27094 -13.2624 0 0 -29.4293 PRESSURE: 1906400 -11365.4 51.1535 244.313 51.1535 -11882.9 -75.5527 234.067 -80.0488 -12772.4 GPRESSURE: 1906400 950.871 -101.834 130.073 14.5196 444.06 35.0656 -20.8302 -128.434 -583.116 PRESSAVG: 1906400 748.412 57.007 -54.4775 57.007 388.29 -168.273 -57.3693 -171.128 -1086.25 GPRESSAVG: 1906400 745.617 46.1594 -70.5768 61.0229 394.696 -167.446 -64.0143 -167.654 -1086.69 ENERGY: 1906400 6321.8693 12226.3200 5063.0796 251.6007 -113708.2443 1434.2481 1.4875 0.0000 35350.2394 -53059.3996 309.7168 -88409.6390 -52873.4675 309.2644 -12006.8707 270.6050 455146.5068 16.8190 17.8746 SMD 1906500 -23.4149 -3.31203 -13.4431 0 0 -16.9473 PRESSURE: 1906500 -11562.1 -218.529 18.1266 -218.529 -11789 -198.845 11.2635 -196.223 -12697.9 GPRESSURE: 1906500 1010.26 62.0112 -30.7374 -119.13 613.285 -167.41 162.64 -177.688 -456.265 PRESSAVG: 1906500 736.202 4.8115 -48.6027 4.8115 357.87 -47.669 -59.264 -51.516 -1041.98 GPRESSAVG: 1906500 734.998 6.07328 -48.9912 -2.99514 356.144 -57.7531 -53.7215 -67.953 -1043.24 ENERGY: 1906500 6397.2119 12219.4879 5118.4933 277.7128 -113728.8431 1466.1419 0.9945 0.0000 35179.9501 -53068.8507 308.2248 -88248.8007 -52882.0037 308.7332 -12016.3406 389.0918 455153.0766 17.3651 15.9661 SMD 1906600 -23.9865 -3.73589 -13.8649 0 -0 12.2877 PRESSURE: 1906600 -12070.7 -56.5605 321.982 -56.5605 -12029.8 -138.427 322.352 -134.627 -13453.3 GPRESSURE: 1906600 658.157 116.33 268.678 40.2056 146.591 -35.8456 144.653 -213.888 -1058.2 PRESSAVG: 1906600 834.967 15.1433 -4.03915 15.1433 361.724 -112.146 -6.41828 -109.588 -1142.16 GPRESSAVG: 1906600 831.143 21.7162 -0.317914 18.7861 350.316 -104.401 -12.1955 -107.029 -1143.17 ENERGY: 1906600 6421.2140 12254.1018 5132.2341 253.7439 -113448.0753 1206.2871 0.7388 0.0000 35058.4656 -53121.2900 307.1605 -88179.7556 -52942.7566 308.3300 -12517.9134 -84.4844 455877.4587 18.1789 12.7619 SMD 1906700 -24.7804 -4.06788 -13.8623 0 -0 12.0418 PRESSURE: 1906700 -11899.9 171.279 126.726 171.279 -11907 -74.9953 119.072 -74.2807 -13005.7 GPRESSURE: 1906700 468.501 112.319 -5.88937 228.229 183.49 -137.65 240.173 -55.9971 -1010.37 PRESSAVG: 1906700 686.928 107.472 -32.8683 107.472 426.157 -39.6655 -36.1163 -37.1695 -1093.07 GPRESSAVG: 1906700 689.783 105.202 -39.0642 95.4929 430.635 -37.768 -19.1535 -25.2303 -1090.27 ENERGY: 1906700 6349.5813 12292.4248 5077.7900 241.0277 -113836.2092 1345.6192 1.6639 0.0000 35444.9598 -53083.1425 310.5467 -88528.1023 -52897.4953 309.2185 -12270.9098 -119.4600 454368.6211 6.6709 10.0496 SMD 1906800 -24.444 -3.86245 -13.3414 0 0 -24.2186 PRESSURE: 1906800 -11181.9 -14.9034 99.1246 -14.9034 -11820 -224.431 80.8427 -217.167 -13776.8 GPRESSURE: 1906800 897.57 188.638 153.975 144.158 489.274 -88.3446 39.0305 -15.1742 -1399.83 PRESSAVG: 1906800 759.254 56.9992 42.2106 56.9992 499.929 -99.9981 28.6397 -95.2402 -1157.21 GPRESSAVG: 1906800 759.54 58.3495 54.9865 60.7025 494.862 -95.5579 12.8471 -86.484 -1154.68 ENERGY: 1906800 6444.0188 12238.6074 5089.5885 242.2905 -113502.1351 1216.6141 1.6274 0.0000 35177.8346 -53091.5538 308.2063 -88269.3884 -52903.2674 309.0188 -12259.5331 -4.3295 454319.2295 33.9896 33.2419 SMD 1906900 -24.1024 -2.88021 -13.2722 0 0 -29.0996 PRESSURE: 1906900 -11203.7 -56.9455 329.319 -56.9455 -11416.1 -248.598 327.016 -251.951 -13345.7 GPRESSURE: 1906900 689.525 150.314 316.165 56.818 547.727 -141.59 340.126 -80.3421 -1281 PRESSAVG: 1906900 826.788 57.7146 53.059 57.7146 357.545 33.3733 45.4895 34.2228 -1221.7 GPRESSAVG: 1906900 826.173 57.6273 44.2904 58.8455 359.335 32.0977 52.909 21.6048 -1224.8 ENERGY: 1906900 6315.9909 12235.7746 5116.2813 255.9137 -113569.1520 1415.8891 0.7371 0.0000 35139.0285 -53089.5368 307.8663 -88228.5653 -52895.7595 309.6682 -11988.5105 -14.5814 454438.7026 -12.4558 -13.0983 SMD 1907000 -23.5723 -2.77443 -13.8413 0 -0 10.371 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1907000 -11395.7 133.248 -32.5227 133.248 -11755.4 111.923 -33.1361 110.61 -13041.8 GPRESSURE: 1907000 543.053 58.3158 119.782 96.4376 216.957 116.007 -25.0602 209.669 -1324.13 PRESSAVG: 1907000 774.218 55.4663 170.944 55.4663 357.329 -60.5121 167.312 -64.8696 -1109.86 GPRESSAVG: 1907000 775.693 48.0534 182.92 56.1183 362.404 -79.2042 164.719 -56.0509 -1109.16 TIMING: 1907000 CPU: 44384.4, 0.0232749/step Wall: 44384.4, 0.0232749/step, 26.4622 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1907000 6334.4202 12274.6716 5056.0189 231.7471 -113505.2912 1096.2894 0.8996 0.0000 35307.7727 -53203.4716 309.3447 -88511.2443 -53013.4916 308.6024 -12064.3093 -188.0398 455474.8124 7.2306 9.6467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1907000 WRITING COORDINATES TO DCD FILE AT STEP 1907000 WRITING COORDINATES TO RESTART FILE AT STEP 1907000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1907000 FINISHED WRITING RESTART VELOCITIES SMD 1907100 -23.5993 -2.66785 -14.2747 0 -0 40.4188 PRESSURE: 1907100 -11479.5 202.187 318.372 202.187 -11488 99.3972 314.602 94.6115 -13320.9 GPRESSURE: 1907100 750.455 71.3882 110.399 172.02 488.378 306.175 87.0615 89.8324 -1258.6 PRESSAVG: 1907100 679.961 87.2435 110.279 87.2435 365.218 6.04901 106.5 2.29404 -1140.15 GPRESSAVG: 1907100 687.309 92.8871 114.256 91.8871 363.656 22.8412 103.886 -1.57286 -1132.11 ENERGY: 1907100 6461.8146 12198.4365 5120.6937 258.0855 -113460.8981 1164.2657 0.9261 0.0000 35056.7146 -53199.9613 307.1451 -88256.6759 -53008.4276 308.6795 -12096.1242 -6.5891 455622.0911 -31.6566 -27.0476 SMD 1907200 -23.2491 -2.67927 -14.6505 0 -0 66.457 PRESSURE: 1907200 -11383.7 -16.0583 -217.209 -16.0583 -11899.6 190.911 -220.971 189.565 -12854.1 GPRESSURE: 1907200 1071.87 -35.0377 -194.557 92.002 673.313 -21.0327 -201.693 247.1 -657.993 PRESSAVG: 1907200 670.696 16.0317 50.5713 16.0317 416.77 80.9038 44.197 77.1517 -1032.52 GPRESSAVG: 1907200 679.575 20.8329 43.1404 6.4182 425.876 73.9608 39.3578 79.1536 -1042.46 ENERGY: 1907200 6470.3105 12181.8520 5088.3592 247.8364 -113622.3923 1354.5785 0.5926 0.0000 35125.8732 -53152.9900 307.7511 -88278.8632 -52964.2671 308.3155 -12045.7843 362.3954 454166.0781 18.3165 20.9973 SMD 1907300 -22.8963 -2.83033 -14.5143 0 -0 56.9243 PRESSURE: 1907300 -11591 -299.639 264.901 -299.639 -12219.7 -138.064 263.134 -131.253 -13930.1 GPRESSURE: 1907300 757.986 -11.3285 155.225 -125.574 295.502 -72.2921 220.189 -167.573 -1617.78 PRESSAVG: 1907300 779.67 74.4282 43.8214 74.4282 452.588 -15.8648 42.47 -13.1454 -1128.59 GPRESSAVG: 1907300 767.334 69.9601 36.1063 75.9318 440.679 -23.2 53.8122 -14.5272 -1124.67 ENERGY: 1907300 6318.2197 12299.7946 5094.8515 260.5957 -113509.9745 1000.5645 0.5785 0.0000 35405.4953 -53129.8747 310.2009 -88535.3701 -52932.4630 309.0157 -12580.2649 -188.0982 454625.9417 34.5560 27.7800 SMD 1907400 -23.0324 -3.18009 -14.3372 0 -0 44.5471 PRESSURE: 1907400 -12085.8 91.934 -32.4153 91.934 -12390.9 1.91214 -36.9062 12.2644 -13742.2 GPRESSURE: 1907400 793.659 216.173 -102.453 -22.4644 353.887 9.56758 113.322 20.2816 -1260.45 PRESSAVG: 1907400 752.243 25.506 74.3431 25.506 354.402 21.6096 68.4394 27.5425 -1160.31 GPRESSAVG: 1907400 754.108 26.2377 83.2797 33.6465 364.147 30.6988 64.6814 24.5168 -1165.82 ENERGY: 1907400 6544.7935 12260.8302 5049.1264 237.3759 -113591.4387 1270.6538 0.5475 0.0000 35134.0027 -53094.1088 307.8223 -88228.1115 -52915.2845 308.9021 -12739.6229 -37.6342 454407.2846 -17.8890 -15.8543 SMD 1907500 -23.4569 -3.40002 -14.2724 0 -0 39.979 PRESSURE: 1907500 -11565.1 -11.8476 -74.0944 -11.8476 -11228.4 -51.9075 -74.2212 -46.6386 -13026.9 GPRESSURE: 1907500 940.346 1.01329 5.06995 12.1979 876.314 -104.346 38.8453 -35.3363 -1012.03 PRESSAVG: 1907500 725.056 48.424 28.7928 48.424 425.208 101.663 28.6934 109.676 -1204.21 GPRESSAVG: 1907500 722.803 47.0658 14.2753 62.2108 418.226 102.15 36.1723 100.718 -1206.32 ENERGY: 1907500 6421.2313 12317.1341 5056.5318 245.6069 -113520.8383 1237.7663 0.6786 0.0000 35146.7757 -53095.1136 307.9342 -88241.8892 -52916.1358 308.7271 -11940.1575 268.2111 455422.9343 -17.9806 -21.7636 SMD 1907600 -23.5015 -3.41585 -13.9115 0 -0 14.8353 PRESSURE: 1907600 -11662.9 183.59 392.751 183.59 -11810.1 -179.493 395.437 -180.862 -13857.2 GPRESSURE: 1907600 521.523 -11.7909 -34.1741 115.835 402.099 -50.0153 353.499 -21.5538 -1507.75 PRESSAVG: 1907600 782.635 -27.3601 64.1232 -27.3601 420.446 73.9827 66.9986 77.9634 -1222.4 GPRESSAVG: 1907600 773.271 -30.4286 67.5973 -51.1886 418.025 82.2999 66.7615 69.4055 -1214.03 ENERGY: 1907600 6496.1660 12212.1407 4994.0578 247.9621 -113360.8056 1103.8954 1.0890 0.0000 35180.1528 -53125.3416 308.2266 -88305.4944 -52940.8149 309.0486 -12443.3845 -194.7082 456020.6822 -6.4409 -7.5788 SMD 1907700 -23.3245 -3.6243 -13.5699 0 0 -8.97207 PRESSURE: 1907700 -11579.4 -0.354597 -442.933 -0.354596 -11901.3 -97.7563 -442.09 -104.972 -13168 GPRESSURE: 1907700 767.683 -63.9421 -240.524 130.996 258.195 -5.35147 -376.067 16.5055 -1003.66 PRESSAVG: 1907700 693.376 68.1853 -31.1153 68.1853 364.676 19.3637 -26.3039 15.2622 -1124.03 GPRESSAVG: 1907700 699.857 69.563 -26.7539 77.3379 362.111 13.3083 -27.9438 30.6979 -1128.36 ENERGY: 1907700 6362.0755 12313.3885 5080.2402 255.7793 -113625.4588 1165.1552 1.1468 0.0000 35357.0490 -53090.6244 309.7765 -88447.6734 -52896.5055 308.8228 -12216.2486 7.4073 455634.2503 -21.9934 -22.1294 SMD 1907800 -23.394 -3.71722 -13.3574 0 0 -23.8056 PRESSURE: 1907800 -11915.1 -128.515 379.391 -128.515 -11486.5 204.059 372.945 184.182 -13144.2 GPRESSURE: 1907800 364.349 -36.6579 33.7625 123.815 532.605 168.073 76.871 348.142 -1250.24 PRESSAVG: 1907800 701.242 24.246 -72.2166 24.246 343.127 74.2148 -78.9733 60.2737 -1048.79 GPRESSAVG: 1907800 706.197 25.698 -63.3337 27.2767 343.094 74.3309 -89.3839 60.7147 -1047.39 ENERGY: 1907800 6426.8523 12156.2476 5105.7974 255.1103 -113216.3002 1150.0220 2.0524 0.0000 35185.7033 -52934.5150 308.2752 -88120.2183 -52749.4467 308.8392 -12181.9498 -117.7624 456291.2378 -1.4734 0.6330 SMD 1907900 -23.3015 -2.95297 -13.4358 0 0 -18.4267 PRESSURE: 1907900 -11612.2 200.648 399.168 200.648 -11814.8 65.3356 388.106 48.1448 -13181.9 GPRESSURE: 1907900 515.759 175.013 144.059 128.141 511.437 51.4777 261.53 -6.49058 -1161.84 PRESSAVG: 1907900 626.485 86.917 -7.22197 86.917 442.22 41.9207 -17.5806 25.4402 -1120.29 GPRESSAVG: 1907900 620.559 83.2663 -20.3894 78.1384 455.036 44.2877 -6.54804 15.416 -1125.26 ENERGY: 1907900 6527.6669 12323.4879 5071.8248 243.6145 -113717.1754 1357.4989 2.2121 0.0000 35245.6780 -52945.1924 308.8007 -88190.8703 -52763.3701 309.9174 -12202.9937 -44.8808 455590.4374 -17.1949 -16.5544 SMD 1908000 -23.236 -2.86214 -13.4679 0 0 -16.2657 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1908000 WRITING COORDINATES TO RESTART FILE AT STEP 1908000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1908000 -11253.1 -78.0638 182.262 -78.0638 -11777.7 443.695 179.143 438.678 -13060.7 GPRESSURE: 1908000 829.27 123.108 38.2261 112.275 428.092 268.189 376.681 165.364 -1101.36 PRESSAVG: 1908000 701.546 37.6285 31.7299 37.6285 418.446 194.965 24.4994 181.471 -1201.15 GPRESSAVG: 1908000 697.165 39.7808 44.9633 42.8646 418.201 181.764 20.5427 192.329 -1194.4 TIMING: 1908000 CPU: 44407.8, 0.0233589/step Wall: 44407.8, 0.0233589/step, 26.5513 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1908000 6451.6783 12135.5414 5099.3119 271.6020 -113163.5350 1053.4485 1.4531 0.0000 35203.7512 -52946.7486 308.4334 -88150.4999 -52757.4027 308.9577 -12030.5063 52.0018 456263.6277 -27.0534 -26.3460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1908000 WRITING VELOCITIES TO RESTART FILE AT STEP 1908000 FINISHED WRITING RESTART VELOCITIES SMD 1908100 -23.3065 -3.16066 -13.1561 0 0 -37.9958 PRESSURE: 1908100 -11698.2 -126.165 -315.777 -126.165 -12281.8 57.9449 -322.37 55.8837 -13551.3 GPRESSURE: 1908100 112.586 -173.262 -245.483 -88.4075 25.9328 92.7375 -189.021 48.6133 -1551.1 PRESSAVG: 1908100 716.424 45.5069 30.248 45.5069 378.829 136.843 24.5807 134.887 -1025.22 GPRESSAVG: 1908100 725.147 54.1617 22.8493 51.0466 365.696 144.362 27.914 124.087 -1025.99 ENERGY: 1908100 6417.3745 12301.3668 5157.5523 269.5378 -113413.8956 1199.9849 2.4681 0.0000 35177.1877 -52888.4234 308.2006 -88065.6112 -52702.8652 309.0651 -12510.4473 -470.8614 456180.6070 23.3430 21.6170 SMD 1908200 -23.8092 -3.29484 -12.8828 0 0 -57.0575 PRESSURE: 1908200 -11393.2 -214.149 -272.429 -214.149 -11957.3 116.367 -269.333 108.998 -13612.1 GPRESSURE: 1908200 769.647 -213.401 15.1295 -256.101 638.052 101.244 74.6641 138.723 -1355.51 PRESSAVG: 1908200 696.424 16.1522 -42.8483 16.1522 467.149 72.6324 -41.4723 67.2637 -1119.43 GPRESSAVG: 1908200 694.572 18.6154 -41.1967 9.10961 479.417 79.1667 -37.2244 75.9677 -1117.31 ENERGY: 1908200 6483.7681 12285.9502 5054.3860 246.0449 -113752.5370 1359.3080 2.1519 0.0000 35376.3030 -52944.6249 309.9452 -88320.9279 -52760.1157 310.3099 -12320.8720 17.3954 455062.8175 14.7152 18.8930 LDB: ============= START OF LOAD BALANCING ============== 44456.8 LDB: ============== END OF LOAD BALANCING =============== 44456.8 SMD 1908300 -24.1317 -3.3288 -12.6519 0 0 -73.1705 PRESSURE: 1908300 -12116.8 174.374 148.78 174.374 -11228.8 141.504 156.916 125.581 -12776.7 GPRESSURE: 1908300 537.443 206.42 172.342 175.698 945.592 155.126 249.591 48.5755 -842.119 PRESSAVG: 1908300 722.579 48.148 -35.7717 48.148 372.316 90.0515 -30.3829 78.5552 -1070.53 GPRESSAVG: 1908300 728.247 46.4391 -47.3281 43.2292 371.299 90.725 -39.959 85.0384 -1073.46 ENERGY: 1908300 6431.8457 12174.3955 5069.3230 260.3029 -113867.6127 1492.7545 1.1419 0.0000 35383.2601 -53054.5890 310.0061 -88437.8491 -52869.6921 310.1578 -12040.7598 213.6388 455257.6529 8.1213 8.6939 LDB: ============= START OF LOAD BALANCING ============== 44459.1 LDB: TIME 44459.1 LOAD: AVG 1.53777 MAX 1.57272 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25463 LDB: TIME 44459.1 LOAD: AVG 1.53777 MAX 1.57272 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25463 LDB: ============== END OF LOAD BALANCING =============== 44459.1 SMD 1908400 -24.1148 -2.97582 -12.8774 0 0 -57.5735 PRESSURE: 1908400 -11803.7 -325.899 325.715 -325.899 -11347.3 404.664 347.685 399.628 -13723.8 GPRESSURE: 1908400 557.463 -11.4511 139.821 40.4339 537.718 167.182 401.307 340.607 -1603.21 PRESSAVG: 1908400 561.494 103.492 34.1782 103.492 554.532 80.3965 45.3664 71.3008 -1031.92 GPRESSAVG: 1908400 556.83 99.6733 32.9871 105.835 550.94 75.5575 53.6022 66.0638 -1029.61 ENERGY: 1908400 6541.7081 12218.0514 5087.5658 246.8735 -113464.3594 1186.0408 1.6877 0.0000 35141.7829 -53040.6490 307.8904 -88182.4319 -52859.0649 308.7538 -12291.5768 -169.3447 455551.7094 28.0370 26.0535 SMD 1908500 -23.8688 -2.97291 -13.4414 0 0 -18.4562 PRESSURE: 1908500 -11883.9 -62.8112 174.983 -62.8112 -11758.3 -35.5015 187.903 -31.9381 -12719.8 GPRESSURE: 1908500 669.7 240.011 52.7995 16.4678 565.259 120.113 91.6617 -13.0147 -777.559 PRESSAVG: 1908500 577.357 37.8096 -7.17139 37.8096 468.858 174.665 9.57404 170.158 -1101.21 GPRESSAVG: 1908500 584.207 29.1399 -2.61188 33.5495 477.994 170.39 1.11916 167.529 -1112.94 ENERGY: 1908500 6438.7994 12108.3209 5095.3450 241.5523 -113751.9797 1402.3892 0.6767 0.0000 35248.2982 -53216.5978 308.8237 -88464.8960 -53027.1742 308.9103 -12120.6572 152.4665 454877.8729 -18.3329 -16.9128 SMD 1908600 -23.2836 -3.31574 -13.8109 0 -0 7.14772 PRESSURE: 1908600 -12554.3 40.6089 188.125 40.6089 -12360.6 293.915 193.485 300.362 -13423.8 GPRESSURE: 1908600 127.491 78.393 -147.521 -66.9437 25.149 327.992 98.6155 191.614 -1457.45 PRESSAVG: 1908600 686.892 -57.5523 -21.9944 -57.5523 482.604 124.106 -15.0752 130.196 -1129.55 GPRESSAVG: 1908600 682.98 -51.2197 -17.317 -44.9526 474.978 133.719 -21.4964 131.49 -1122.89 ENERGY: 1908600 6524.8721 12364.2746 5084.9626 245.4971 -113649.2853 1045.0860 0.6585 0.0000 35177.8945 -53206.0400 308.2068 -88383.9345 -53026.5315 309.1610 -12779.5500 -434.9379 454941.2452 13.3156 11.6883 SMD 1908700 -23.1092 -3.18615 -13.7519 0 -0 2.97917 PRESSURE: 1908700 -11649 -86.8597 70.2657 -86.8597 -12223.6 204.905 66.6446 217.243 -13178.8 GPRESSURE: 1908700 991.851 -63.033 -49.0585 55.3712 8.42945 218.742 -112.438 198.571 -1190.24 PRESSAVG: 1908700 649.766 35.0188 40.7374 35.0188 494.845 211.085 39.5096 219.624 -1121.79 GPRESSAVG: 1908700 649.673 37.9072 35.6103 28.3994 497.615 197.516 44.3298 214.504 -1125.45 ENERGY: 1908700 6411.5411 12278.1331 5090.4468 264.5353 -113774.3567 1171.8436 1.0222 0.0000 35360.7795 -53196.0550 309.8092 -88556.8345 -53005.8422 309.4905 -12350.4630 -63.3201 454498.1238 7.6086 7.2779 SMD 1908800 -23.0054 -3.08547 -13.2581 0 0 -31.3942 PRESSURE: 1908800 -11971 54.6067 446.771 54.6067 -12066.2 438.926 450.474 450.085 -13616.1 GPRESSURE: 1908800 609.864 -86.6594 170.143 0.0820068 632.417 690.112 222.265 257.14 -1182.32 PRESSAVG: 1908800 698.764 28.2856 37.2095 28.2856 408.244 86.1708 37.9822 96.8234 -1167.98 GPRESSAVG: 1908800 695.865 23.993 48.0338 33.8063 407.932 92.8215 50.0363 103.913 -1157.58 ENERGY: 1908800 6479.0012 12285.3163 5077.0113 265.9394 -113850.3272 1248.0621 1.8872 0.0000 35201.0341 -53292.0756 308.4096 -88493.1097 -53106.5215 309.4871 -12551.0962 19.9885 453905.6245 -20.3241 -17.9288 SMD 1908900 -23.2121 -3.15384 -12.6928 0 0 -70.7452 PRESSURE: 1908900 -11319.1 251.659 345.914 251.659 -11704.2 10.821 352.085 4.78258 -12851.9 GPRESSURE: 1908900 946.162 -163.364 110.859 142.777 558.913 204.829 88.7315 -130.16 -644.682 PRESSAVG: 1908900 710.19 12.2954 51.5788 12.2954 438.103 183.527 57.1875 187.666 -1132.82 GPRESSAVG: 1908900 699.951 21.5085 45.7513 8.50371 441.631 183.617 57.2208 182.139 -1139.85 ENERGY: 1908900 6409.4057 12256.1463 5093.4793 268.1164 -113849.8705 1397.8496 1.6975 0.0000 35216.1029 -53207.0728 308.5416 -88423.1757 -53021.6036 308.9582 -11958.4218 286.7979 454044.1257 5.1563 0.5788 SMD 1909000 -23.824 -3.54776 -13.098 0 0 -42.6576 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1909000 -11723.6 194.311 205.431 194.311 -11882.7 -55.7052 218.407 -69.9258 -12969.3 GPRESSURE: 1909000 674.192 259.346 -63.6574 233.374 436.984 -31.3943 -4.16273 -28.4056 -1069.16 PRESSAVG: 1909000 758.61 128.538 68.217 128.538 376.201 80.1514 78.3562 68.4275 -1038.57 GPRESSAVG: 1909000 754.411 117.673 66.1816 122.791 369.697 79.1762 65.9544 82.9106 -1036.4 TIMING: 1909000 CPU: 44431, 0.0232327/step Wall: 44431, 0.0232327/step, 26.4013 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1909000 6325.7488 12296.9287 5146.9573 269.7355 -113801.9096 1461.2251 4.0239 0.0000 35132.7958 -53164.4946 307.8117 -88297.2904 -52981.5837 309.5342 -12191.8501 14.0061 455149.8507 32.0807 29.2351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1909000 WRITING COORDINATES TO DCD FILE AT STEP 1909000 WRITING COORDINATES TO RESTART FILE AT STEP 1909000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1909000 FINISHED WRITING RESTART VELOCITIES SMD 1909100 -24.2012 -4.30583 -13.6422 0 0 -4.91737 PRESSURE: 1909100 -11555.8 233.368 132.036 233.368 -12274.7 -5.56179 149.691 -17.4889 -13454 GPRESSURE: 1909100 870.798 79.2352 -139.587 86.0475 218.01 -60.2765 -111.007 36.5086 -1343.76 PRESSAVG: 1909100 821.366 95.9588 172.156 95.9588 287.037 138.112 189.665 124.496 -1099.58 GPRESSAVG: 1909100 833.274 96.5649 173.597 103.966 299.106 138.336 197.048 108.933 -1099.45 ENERGY: 1909100 6399.0270 12280.9545 5094.7955 258.1353 -113811.0591 1262.2822 3.1754 0.0000 35290.9326 -53221.7565 309.1972 -88512.6891 -53044.6166 309.5053 -12428.1807 -84.9854 455343.8974 2.9411 10.9755 SMD 1909200 -24.1053 -4.00333 -13.2222 0 0 -34.168 PRESSURE: 1909200 -11417.2 350.646 -151.757 350.646 -11598.5 176.406 -126.767 159.647 -12608.2 GPRESSURE: 1909200 799.757 307.501 -93.5219 384.022 937.402 254.17 -142.495 132.52 -607.456 PRESSAVG: 1909200 799.989 137.311 184.275 137.311 339.455 30.1505 209.777 15.2463 -1122.76 GPRESSAVG: 1909200 803.728 145.074 185.131 133.507 332.433 27.1385 207.476 21.5454 -1121.97 ENERGY: 1909200 6358.3627 12186.0359 5074.7683 264.1981 -113887.5608 1492.1592 4.9446 0.0000 35204.8215 -53302.2704 308.4428 -88507.0919 -53117.3802 308.6770 -11874.6349 376.5678 455328.6182 5.5611 4.7317 SMD 1909300 -24.6564 -3.53191 -13.3211 0 0 -27.3648 PRESSURE: 1909300 -11860.8 177.317 -18.0124 177.317 -12418 170.415 6.17562 144.25 -13629.4 GPRESSURE: 1909300 326.07 174.387 57.5532 -70.1069 205.539 -85.4545 93.8898 32.3995 -1242.62 PRESSAVG: 1909300 702.089 113.165 40.6735 113.165 399.384 10.0764 58.4958 -12.3827 -1142.36 GPRESSAVG: 1909300 697.523 99.0185 41.3634 116.366 397.933 9.90413 64.989 -16.2791 -1135.8 ENERGY: 1909300 6379.5858 12211.3167 5049.4164 232.4006 -113513.2223 1095.9784 2.4785 0.0000 35273.5061 -53268.5396 309.0445 -88542.0457 -53074.1923 308.8688 -12636.0964 -237.0039 455833.6744 -13.6279 -13.4477 SMD 1909400 -24.5685 -3.4442 -13.238 0 0 -33.2084 PRESSURE: 1909400 -11693.5 87.3451 138.43 87.3451 -12368.1 149.244 170.1 135.31 -13352.6 GPRESSURE: 1909400 470.156 -61.3514 -19.5939 -60.4642 416.068 256.152 135.311 63.5443 -1047.16 PRESSAVG: 1909400 685.522 117.887 38.2513 117.887 373.867 29.8249 57.2765 12.217 -1035.77 GPRESSAVG: 1909400 679.476 127.537 36.5022 108.857 368.958 34.3399 54.4191 12.1429 -1039.56 ENERGY: 1909400 6401.7258 12189.5016 5057.0801 239.7005 -113478.1446 1114.9090 2.2542 0.0000 35236.6668 -53236.3065 308.7218 -88472.9733 -53052.2411 308.2551 -12471.3971 -53.6461 456056.3067 7.8731 2.9570 SMD 1909500 -24.0496 -3.97813 -12.8337 0 0 -61.3678 PRESSURE: 1909500 -12123.4 257.502 105.163 257.502 -12018.2 65.7373 132.958 49.562 -13523.8 GPRESSURE: 1909500 248.285 270.746 -22.6845 158.544 284.869 74.0499 104.908 -53.2875 -1328.37 PRESSAVG: 1909500 545.364 45.8329 102.428 45.8329 539.959 114.41 131.674 100.945 -1087.3 GPRESSAVG: 1909500 552.783 40.3064 109.003 53.0167 532.471 112.171 121.117 104.827 -1088.41 ENERGY: 1909500 6391.8169 12337.0101 5122.7190 226.6153 -113551.5085 1173.5052 2.5349 0.0000 35091.8355 -53205.4716 307.4528 -88297.3071 -53020.0801 308.5311 -12555.0959 -265.0725 456653.0898 -0.6597 -1.0525 SMD 1909600 -23.9775 -4.23816 -12.8191 0 0 -62.453 PRESSURE: 1909600 -12310.3 -269.582 -69.9665 -269.582 -11944.8 44.6546 -50.354 31.5041 -12871.5 GPRESSURE: 1909600 413.585 -132.703 85.9448 -152.161 401.959 93.8222 35.2786 135.175 -782.518 PRESSAVG: 1909600 568.457 -38.2376 20.7541 -38.2376 444.737 -14.3229 45.1529 -33.5386 -1058.02 GPRESSAVG: 1909600 561.201 -26.7183 18.3275 -49.3082 454.274 -8.14539 45.9698 -35.8499 -1056.69 ENERGY: 1909600 6403.1635 12342.8262 5069.6514 233.4152 -113530.2715 1212.4177 2.6690 0.0000 35074.8902 -53191.2385 307.3044 -88266.1287 -53008.5558 308.8924 -12375.5494 11.0084 455830.6617 -14.9415 -13.7374 SMD 1909700 -23.0677 -4.27136 -12.9896 0 0 -50.6811 PRESSURE: 1909700 -11576.9 -315.173 -63.5743 -315.173 -11768.7 -306.593 -48.7802 -320.188 -12742.4 GPRESSURE: 1909700 666.191 -250.49 -106.525 -194.215 540.925 -59.5788 -0.0551237 126.25 -505.603 PRESSAVG: 1909700 492.766 -114.862 22.3383 -114.862 458.625 38.2923 39.2117 21.6459 -961.41 GPRESSAVG: 1909700 492.851 -128.124 18.5861 -98.4326 452.396 31.0282 38.4208 29.3091 -962.719 ENERGY: 1909700 6358.1895 12329.3813 5129.1191 263.4922 -113463.0847 1060.7819 2.6684 0.0000 35126.8294 -53192.6230 307.7594 -88319.4524 -53003.5003 309.0706 -12029.3425 233.8375 455826.2749 -3.3400 -5.8238 SMD 1909800 -22.9652 -4.51025 -12.9742 0 0 -51.8199 PRESSURE: 1909800 -11905 -302.208 -131.756 -302.208 -12205.3 -399.26 -121.352 -407.268 -13941.1 GPRESSURE: 1909800 240.398 13.664 -136.96 -202.516 -104.263 -13.8901 -133.432 -128.662 -1723.79 PRESSAVG: 1909800 556.853 -102.974 -61.0815 -102.974 472.429 -3.64819 -50.6208 -11.5833 -1045.06 GPRESSAVG: 1909800 558.806 -93.968 -55.7443 -109.248 476.342 -1.58744 -45.9359 -14.5746 -1055.61 ENERGY: 1909800 6360.6036 12374.0523 5047.0165 254.5498 -113330.7850 928.8817 1.6400 0.0000 35210.3640 -53153.6770 308.4913 -88364.0410 -52963.3237 309.1163 -12683.8146 -529.2189 455947.7345 -5.2609 -6.8206 SMD 1909900 -24.2314 -4.54257 -12.9896 0 0 -50.8153 PRESSURE: 1909900 -11501.4 -128.885 -201.359 -128.885 -11644.3 -228.713 -184.117 -242.105 -12387.5 GPRESSURE: 1909900 785.486 -240.711 -39.3124 -56.6841 472.505 -131.431 79.9175 15.7247 -740.861 PRESSAVG: 1909900 585.158 -113.553 15.4617 -113.553 476.686 -77.2813 34.752 -89.2967 -1047.13 GPRESSAVG: 1909900 592.192 -128.51 6.04208 -111.469 471.23 -82.9076 35.3503 -93.8097 -1047.05 ENERGY: 1909900 6364.9104 12128.8217 5126.2904 232.2913 -113638.6427 1272.2808 2.0865 0.0000 35455.7082 -53056.2534 310.6409 -88511.9616 -52866.4683 309.5613 -11844.4257 172.3766 455721.4632 4.9052 5.4578 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1910000 -24.8514 -4.38447 -13.1999 0 0 -36.2759 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1910000 -11351 178.705 22.3792 178.705 -11278.3 -55.9846 45.6363 -73.8402 -12431.8 GPRESSURE: 1910000 697.531 36.0055 61.3084 55.3002 628.353 -49.0862 41.8079 2.69021 -732.727 PRESSAVG: 1910000 624.454 58.1531 -6.06991 58.1531 384.372 -69.3434 10.0834 -81.7738 -1066.42 GPRESSAVG: 1910000 620.776 58.4338 -1.27201 55.2082 391.231 -57.9877 10.5292 -91.2688 -1056.81 TIMING: 1910000 CPU: 44454.2, 0.0232392/step Wall: 44454.2, 0.0232392/step, 26.4023 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910000 6355.9945 12329.4125 5063.3371 239.0904 -113663.9228 1191.0299 2.9912 0.0000 35417.9968 -53064.0705 310.3105 -88482.0673 -52871.2606 310.2134 -11687.0749 197.7191 455316.1539 -19.1985 -14.9336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1910000 WRITING COORDINATES TO DCD FILE AT STEP 1910000 WRITING COORDINATES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART VELOCITIES SMD 1910100 -23.7653 -4.12838 -13.3169 0 0 -28.2137 PRESSURE: 1910100 -12445.2 18.1597 125.961 18.1597 -11782.2 -45.6559 141.523 -64.9608 -13245.5 GPRESSURE: 1910100 169.724 195.311 45.3226 194.087 500.429 -219.805 35.6812 -316.743 -1324.12 PRESSAVG: 1910100 577.141 34.5343 -61.1876 34.5343 479.282 -87.105 -40.4677 -108.92 -1082.83 GPRESSAVG: 1910100 577.374 46.0578 -64.3635 33.3969 487.274 -96.8572 -36.8816 -93.418 -1083.15 ENERGY: 1910100 6424.5404 12161.5264 5155.1542 255.5572 -113514.4977 1087.4560 2.3913 0.0000 35423.2877 -53004.5846 310.3568 -88427.8722 -52816.5360 309.8809 -12490.9622 -217.9888 455602.8005 -8.8010 -6.1659 SMD 1910200 -23.2014 -3.60171 -13.0202 0 0 -48.899 PRESSURE: 1910200 -12345.7 -390.829 249.556 -390.829 -12026 180.007 264.111 159.4 -13662.8 GPRESSURE: 1910200 638.842 -276.099 208.246 -318.095 379.448 112.362 245.019 -49.0214 -1438.94 PRESSAVG: 1910200 612.504 41.908 33.1673 41.908 574.14 -0.175169 48.8214 -20.6902 -1029.31 GPRESSAVG: 1910200 614.464 42.8396 34.3756 45.9048 569.311 -1.95992 41.1432 -25.7749 -1025.36 ENERGY: 1910200 6435.0568 12467.8698 5076.5145 258.7589 -113397.9061 930.1013 2.6240 0.0000 35258.8894 -52968.0914 308.9165 -88226.9808 -52779.0101 310.0248 -12678.1764 -140.2165 455013.9996 52.4452 52.8035 SMD 1910300 -22.754 -3.45062 -12.721 0 0 -69.756 PRESSURE: 1910300 -12065.1 115.798 46.2807 115.798 -11514.8 -173.055 60.0054 -191.579 -12884.4 GPRESSURE: 1910300 562.881 100.634 89.4953 36.0016 535.119 12.5181 126.744 -97.1169 -674.335 PRESSAVG: 1910300 616.223 77.2535 -28.5202 77.2535 396.802 -17.6732 -14.5854 -34.6151 -1043.65 GPRESSAVG: 1910300 614.503 74.9319 -24.6913 77.9566 389.835 -13.6959 -7.89923 -27.0763 -1053.7 ENERGY: 1910300 6383.8567 12258.7143 5092.6631 256.2008 -113441.6700 1137.3195 1.6697 0.0000 35214.0962 -53097.1496 308.5240 -88311.2458 -52919.0330 309.4134 -12154.7863 141.2213 454643.6651 -10.2076 -16.4548 SMD 1910400 -23.416 -3.74638 -13.2385 0 0 -33.8726 PRESSURE: 1910400 -11468.4 233.166 36.1091 233.166 -11806.5 -180.331 47.5682 -200.998 -12903.3 GPRESSURE: 1910400 802.672 103.375 94.082 85.7798 560.579 -201.841 52.3664 -303.039 -769.262 PRESSAVG: 1910400 595.782 109.775 57.1413 109.775 438.307 -16.3418 69.4031 -39.1388 -1011.8 GPRESSAVG: 1910400 585.639 94.2143 51.4442 110.367 436.26 -19.4574 75.8103 -40.5619 -1006.08 ENERGY: 1910400 6394.2158 12294.8139 5068.4809 257.3561 -113410.2182 1213.5423 1.6834 0.0000 35097.9746 -53082.1513 307.5066 -88180.1259 -52898.7173 309.2618 -12059.4248 197.9967 453775.1144 7.4303 5.2715 SMD 1910500 -23.8528 -4.06958 -13.0851 0 0 -44.5989 PRESSURE: 1910500 -11898.7 -92.636 203.174 -92.636 -12347.9 -213.609 215.355 -226.978 -13697.1 GPRESSURE: 1910500 174.272 -42.5565 296.338 -64.7234 -304.565 -366.806 105.276 -77.6208 -1697.7 PRESSAVG: 1910500 591.525 99.3694 -69.2379 99.3694 380.909 4.04597 -61.3855 -14.5473 -982.877 GPRESSAVG: 1910500 598.136 121.891 -56.8461 91.295 384.796 1.2339 -72.5461 -16.2408 -989.998 ENERGY: 1910500 6457.1525 12112.2387 5137.9756 239.5600 -113104.4931 878.6842 1.9252 0.0000 35219.4883 -53057.4687 308.5713 -88276.9570 -52869.8165 308.8527 -12647.8952 -609.3299 455593.2751 -3.4808 -2.3555 SMD 1910600 -23.9408 -4.14358 -13.2813 0 0 -31.0349 PRESSURE: 1910600 -11777.1 207.128 -332.969 207.128 -11680.2 -209.294 -330.705 -219.528 -12647.8 GPRESSURE: 1910600 587.87 24.1981 -137.55 1.27545 154.394 -115.527 -98.596 -148.132 -1089.95 PRESSAVG: 1910600 717.688 98.0418 97.2561 98.0418 330.466 -7.61272 106.346 -18.7658 -994.796 GPRESSAVG: 1910600 715.868 90.4168 85.0663 104.824 323.898 -4.81695 111.325 -10.495 -991.606 ENERGY: 1910600 6429.0524 12289.1997 5171.6680 250.7567 -113433.7850 1051.0229 1.3671 0.0000 35208.8404 -53031.8777 308.4780 -88240.7181 -52848.2426 308.5354 -12035.0506 -115.8943 455583.6371 17.7861 16.0533 SMD 1910700 -23.5241 -3.71514 -12.7656 0 0 -66.9344 PRESSURE: 1910700 -11323 351.244 56.9106 351.244 -11407.2 -77.747 64.5231 -91.6946 -12546.5 GPRESSURE: 1910700 955.805 360.811 352.501 290.268 494.12 -83.15 294.876 -106.958 -652.743 PRESSAVG: 1910700 569.568 87.5319 -67.9663 87.5319 337.457 5.56845 -61.7532 -7.91691 -1046.42 GPRESSAVG: 1910700 580.476 93.1448 -67.2021 86.8331 341.324 16.2321 -59.0596 -15.2877 -1039.1 ENERGY: 1910700 6362.0344 12235.2243 5109.8240 264.0065 -113391.6196 1204.9397 0.8884 0.0000 35214.2077 -53000.4946 308.5250 -88214.7023 -52815.6716 309.3290 -11758.9108 265.7272 455805.5541 -46.4653 -39.1009 SMD 1910800 -23.7554 -3.50124 -12.5583 0 0 -81.4092 PRESSURE: 1910800 -11120.8 -90.9916 19.186 -90.9916 -11865.8 -156.281 19.1461 -165.453 -12691.3 GPRESSURE: 1910800 1043.32 46.388 -16.2275 94.6828 354.539 52.8998 33.7688 37.2779 -788.341 PRESSAVG: 1910800 684.249 164.492 45.5695 164.492 355.191 83.2473 51.3776 70.9238 -1052.02 GPRESSAVG: 1910800 675.546 155.624 47.1258 162.506 366.064 75.4905 58.8589 70.9105 -1047.31 ENERGY: 1910800 6436.0911 12134.5141 5095.9686 261.8918 -113644.7377 1361.1299 0.6682 0.0000 35345.8219 -53008.6520 309.6781 -88354.4739 -52829.0471 309.3059 -11892.6047 203.1732 455299.3221 -4.1946 -1.8994 SMD 1910900 -23.957 -3.82822 -12.3312 0 0 -97.2534 PRESSURE: 1910900 -12376.4 -49.0436 -139.85 -49.0436 -12504.6 61.8843 -137.215 58.0196 -13854.8 GPRESSURE: 1910900 254.715 160.045 -127.732 36.6486 4.24427 134.035 -115.461 141.396 -1749.51 PRESSAVG: 1910900 689.274 25.8322 -57.4867 25.8322 300.902 37.8545 -59.1774 33.1741 -995.483 GPRESSAVG: 1910900 689.125 30.3967 -54.275 20.9812 299.36 31.6407 -74.3179 23.6976 -996.846 ENERGY: 1910900 6456.1638 12194.1183 5039.7144 251.2848 -113207.7819 912.3478 0.6522 0.0000 35389.3387 -52964.1620 310.0594 -88353.5007 -52782.0160 309.4919 -12911.9400 -496.8489 455136.6834 -1.7691 -2.7872 SMD 1911000 -23.3637 -4.01865 -12.777 0 0 -66.3532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1911000 -11920.3 218.106 -238.81 218.106 -11687.6 -30.5636 -244.442 -32.5628 -13679.1 GPRESSURE: 1911000 464.024 339.063 -217.651 220.507 657.532 314.628 -4.7911 96.437 -1205.16 PRESSAVG: 1911000 669.929 173.657 -93.6179 173.657 315.051 110.443 -98.2144 109.19 -1021.19 GPRESSAVG: 1911000 673.432 172.682 -92.4497 165.259 306.477 115.712 -98.9342 119.892 -1028.79 TIMING: 1911000 CPU: 44477.6, 0.0233361/step Wall: 44477.6, 0.0233361/step, 26.506 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1911000 6460.6535 12163.0106 5078.4988 257.2300 -113103.0116 898.5979 1.8368 0.0000 35265.8460 -52977.3381 308.9774 -88243.1841 -52793.3035 309.4830 -12429.0012 -27.8681 455046.5603 -12.0697 -16.2926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1911000 WRITING COORDINATES TO DCD FILE AT STEP 1911000 WRITING COORDINATES TO RESTART FILE AT STEP 1911000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1911000 FINISHED WRITING RESTART VELOCITIES SMD 1911100 -23.0245 -4.14756 -13.4372 0 0 -20.5486 PRESSURE: 1911100 -11453.1 286.459 -396.045 286.459 -11769.6 -130.215 -402.37 -140.537 -13609.1 GPRESSURE: 1911100 703.009 298.033 -398.75 361.157 423.18 -132.456 -197.477 -108.302 -1371.43 PRESSAVG: 1911100 764.651 45.131 -62.2073 45.131 341.333 -17.0706 -69.8391 -25.2107 -1114.79 GPRESSAVG: 1911100 762.232 49.9962 -67.8305 51.3765 338.669 -17.0969 -70.1509 -34.8825 -1115.67 ENERGY: 1911100 6418.0627 12251.5881 5071.3295 246.9861 -113051.0668 1029.7841 1.5196 0.0000 34958.9560 -53072.8407 306.2886 -88031.7967 -52889.5164 308.6850 -12277.2714 -81.7472 454778.2417 -2.9367 -4.9229 SMD 1911200 -23.3699 -3.84608 -13.3184 0 0 -28.8748 PRESSURE: 1911200 -11343.9 361.941 -344.003 361.941 -11245 42.7523 -345.404 30.8766 -12990.7 GPRESSURE: 1911200 1152.37 376.799 -143.482 158.432 868.232 -37.8371 -191.269 128.435 -813.506 PRESSAVG: 1911200 754.89 141.708 -226.253 141.708 350.959 93.6826 -230.325 83.5698 -1117.19 GPRESSAVG: 1911200 756.457 135.978 -221.048 136.771 356.576 98.8892 -216.926 78.9788 -1117.62 ENERGY: 1911200 6404.6599 12220.7476 5096.6389 249.3371 -113683.8512 1369.4142 2.2285 0.0000 35268.8921 -53071.9330 309.0041 -88340.8251 -52880.5922 309.3919 -11859.8407 402.3639 453477.5091 -3.7814 -1.5298 SMD 1911300 -23.4315 -3.34053 -12.9938 0 0 -51.5004 PRESSURE: 1911300 -11819.7 54.159 19.4958 54.159 -12090.3 96.15 20.3188 76.7323 -12712.3 GPRESSURE: 1911300 277.718 -23.6477 -33.6654 -142.789 192.485 -101.102 43.5191 -32.931 -790.923 PRESSAVG: 1911300 773.385 159.418 -160.942 159.418 374.96 91.5778 -156.708 75.8711 -1221.49 GPRESSAVG: 1911300 768.925 154.578 -155.442 155.688 374.854 86.7477 -170.421 81.0438 -1219.76 ENERGY: 1911300 6460.1597 12090.5678 5054.1251 265.3208 -112977.3882 774.1365 2.1753 0.0000 35224.7600 -53106.1429 308.6174 -88330.9029 -52922.1843 308.7258 -12207.4392 -106.9066 455164.3776 -24.3824 -25.3268 SMD 1911400 -23.6944 -3.36177 -12.8892 0 0 -58.8319 PRESSURE: 1911400 -11833.8 221.741 146.694 221.741 -12155.5 -53.081 152.907 -72.7966 -12827.5 GPRESSURE: 1911400 230.937 118.617 -11.9095 268.251 17.6015 25.4893 179.045 0.463172 -1071.76 PRESSAVG: 1911400 671.933 99.7067 -73.9531 99.7067 293.841 42.8705 -72.7586 18.9603 -1032.77 GPRESSAVG: 1911400 670.398 98.8554 -82.0535 107.088 288.108 46.9824 -71.7047 27.4907 -1030.47 ENERGY: 1911400 6520.4457 12255.1765 5122.2822 248.8509 -113141.6432 926.7495 1.9103 0.0000 34934.5874 -53131.6406 306.0751 -88066.2280 -52945.9948 308.8503 -12272.2664 -274.4078 454656.0042 -22.3316 -23.9886 SMD 1911500 -23.8225 -3.91707 -12.9829 0 0 -52.3909 PRESSURE: 1911500 -11374 44.0981 24.9169 44.0981 -12246.8 228.027 33.0566 217.35 -13238.7 GPRESSURE: 1911500 648.333 -184.213 37.5634 -82.0579 0.693896 203.446 -52.6945 203.592 -1194.12 PRESSAVG: 1911500 720.288 96.4376 -36.9863 96.4376 270.412 -69.5913 -27.7175 -83.48 -1014.4 GPRESSAVG: 1911500 727.105 103.055 -30.2371 88.8173 276.969 -70.1781 -30.2146 -88.6661 -1015.98 ENERGY: 1911500 6429.2630 12224.3292 5078.1716 250.9372 -113278.5132 963.3318 1.2282 0.0000 35298.4716 -53032.7806 309.2633 -88331.2522 -52839.2402 308.5545 -12286.4804 -181.6980 454281.3523 -7.9008 -3.9677 SMD 1911600 -23.3587 -3.86071 -13.4798 0 0 -17.9383 PRESSURE: 1911600 -10899 -11.527 -125.497 -11.527 -11755.9 203.297 -120.338 189.507 -12866.9 GPRESSURE: 1911600 1113.38 -76.8253 -203.246 143.63 510.176 80.9052 -62.8313 48.2784 -780.875 PRESSAVG: 1911600 708.844 181.301 -42.6718 181.301 332.972 -42.3112 -36.9176 -53.9933 -1042.13 GPRESSAVG: 1911600 713.851 180.359 -42.4892 189.729 332.838 -45.5132 -30.0994 -60.3288 -1032.45 ENERGY: 1911600 6386.1713 12299.9267 5150.0001 259.3976 -113423.8319 1109.1271 1.0886 0.0000 35138.6480 -53079.4725 307.8630 -88218.1205 -52898.6644 309.0362 -11840.6231 280.8950 454584.1352 -0.1042 4.7449 SMD 1911700 -23.0885 -3.98562 -13.1719 0 0 -39.3986 PRESSURE: 1911700 -11899.5 258.413 -315.584 258.413 -12127.1 -133.596 -313.241 -147.763 -13384 GPRESSURE: 1911700 275.328 8.61646 -141.999 78.5849 13.8103 -32.3533 -190.948 -59.4347 -1151.9 PRESSAVG: 1911700 716.39 62.2548 -46.3748 62.2548 259.907 -5.59584 -40.769 -19.9004 -935.874 GPRESSAVG: 1911700 708.714 61.4275 -51.1086 69.8137 259.123 -9.73168 -46.2034 -4.48767 -942.89 ENERGY: 1911700 6378.2321 12265.3576 5123.2334 278.9226 -113280.6189 976.3312 0.7667 0.0000 35172.3498 -53085.4255 308.1583 -88257.7753 -52898.5094 309.3733 -12470.2053 -287.5874 454795.9625 13.4743 8.3156 SMD 1911800 -23.5892 -3.3172 -12.5133 0 0 -85.2273 PRESSURE: 1911800 -11933.8 188.467 170.095 188.467 -11800.7 -260.726 168.209 -277.38 -12782.5 GPRESSURE: 1911800 504.091 73.3629 54.3916 101.864 430.672 -294.695 169.133 -129.64 -920.298 PRESSAVG: 1911800 638.5 155.012 -22.737 155.012 223.422 -42.6407 -22.7696 -56.0067 -894.013 GPRESSAVG: 1911800 635.077 168.052 -22.402 150.567 224.572 -27.6228 -15.8021 -65.7603 -897.161 ENERGY: 1911800 6400.2800 12226.7241 5073.6577 235.4109 -113393.2749 1115.4837 0.8129 0.0000 35147.7844 -53193.1213 307.9430 -88340.9056 -53003.8954 308.6047 -12172.3420 4.8219 454799.2761 -10.6968 -12.5040 SMD 1911900 -24.5242 -3.11232 -12.4196 0 0 -91.8114 PRESSURE: 1911900 -11382.9 -119.191 -60.3004 -119.191 -11530.1 -173.805 -50.7647 -197.638 -13160.9 GPRESSURE: 1911900 761.946 -78.2894 -183.337 -191.882 543.788 -49.9685 -89.0244 -5.884 -1160.76 PRESSAVG: 1911900 644.825 58.3769 87.6191 58.3769 399.754 -59.4663 85.9079 -76.4032 -994.611 GPRESSAVG: 1911900 651.852 47.0308 83.0452 56.0617 396.376 -72.2288 77.5981 -74.1269 -993.32 ENERGY: 1911900 6447.9802 12320.7809 5073.5334 244.8399 -113532.3053 1156.4820 1.1246 0.0000 35054.9885 -53232.5758 307.1300 -88287.5643 -53051.3330 308.5612 -12024.6439 48.3251 454884.0815 16.6559 18.3026 SMD 1912000 -23.7474 -3.22611 -12.3977 0 0 -93.4037 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1912000 -11967.9 -45.9688 -336.701 -45.9688 -11669.2 -270.235 -338.733 -275.658 -12844.9 GPRESSURE: 1912000 358.486 28.2982 -195.192 -67.5689 329.148 -92.0909 -149.22 -57.0308 -787.757 PRESSAVG: 1912000 632.496 37.0238 -19.6301 37.0238 419.282 -10.5418 -22.7611 -21.5086 -1043.19 GPRESSAVG: 1912000 631.367 30.6578 -14.41 42.6098 425.834 -5.04114 -12.8335 -28.1378 -1042.82 TIMING: 1912000 CPU: 44500.8, 0.0232725/step Wall: 44500.8, 0.0232725/step, 26.4272 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1912000 6432.2800 12187.2783 5066.7986 261.1543 -113276.0868 933.0396 1.9152 0.0000 35144.0981 -53249.5227 307.9107 -88393.6208 -53066.2044 308.4386 -12160.6550 -33.3747 455032.1877 2.8638 4.7936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1912000 WRITING COORDINATES TO DCD FILE AT STEP 1912000 WRITING COORDINATES TO RESTART FILE AT STEP 1912000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1912000 FINISHED WRITING RESTART VELOCITIES SMD 1912100 -23.0855 -3.22265 -12.8954 0 0 -58.8917 PRESSURE: 1912100 -11274.6 -29.7767 -65.338 -29.7767 -11312.6 186.232 -75.266 173.337 -13346.2 GPRESSURE: 1912100 1038.17 -99.5397 -45.4163 -95.9478 827.158 174.886 -312.33 141.421 -1175.95 PRESSAVG: 1912100 583.438 46.9301 6.09375 46.9301 371.356 119.406 -0.399067 107.595 -1011.28 GPRESSAVG: 1912100 583.486 65.336 7.37322 44.3775 370.388 121.475 -3.00072 107.252 -1009.91 ENERGY: 1912100 6427.9809 12306.1712 5031.9019 243.0485 -113442.0889 1172.2797 3.1107 0.0000 35080.6830 -53176.9128 307.3551 -88257.5958 -52996.1388 309.0826 -11977.8050 229.7950 454779.3819 -18.8274 -18.6788 SMD 1912200 -23.2223 -3.52582 -13.0684 0 0 -46.938 PRESSURE: 1912200 -11853.5 -253.092 -323.425 -253.092 -11805.3 -190.211 -316.612 -202.78 -13294.5 GPRESSURE: 1912200 436.564 -239.836 -141.69 -283.799 334.679 -132.038 -215.2 -147.877 -1158.29 PRESSAVG: 1912200 567.701 -10.0078 -70.9359 -10.0078 380.068 -36.5292 -72.5582 -49.8708 -991.97 GPRESSAVG: 1912200 570.316 -26.9064 -66.4719 -12.587 382.857 -47.1366 -72.3339 -41.8016 -988.515 ENERGY: 1912200 6432.0233 12161.4751 5090.3568 246.7901 -113530.2946 1192.4016 1.4175 0.0000 35118.1832 -53287.6471 307.6837 -88405.8302 -53097.0450 308.5233 -12317.7744 -129.0169 454914.8011 -14.7337 -11.7808 LDB: ============= START OF LOAD BALANCING ============== 44550 LDB: ============== END OF LOAD BALANCING =============== 44550 SMD 1912300 -23.6594 -3.54926 -13.0915 0 0 -45.4046 PRESSURE: 1912300 -12308.1 147.727 -82.3217 147.727 -11994.4 124.218 -73.5555 114.709 -13716 GPRESSURE: 1912300 173.878 273.06 -87.4735 123.263 354.121 188.697 97.3298 48.7252 -1314.25 PRESSAVG: 1912300 583.538 16.9571 -65.4688 16.9571 372.033 174.142 -56.4426 163.658 -925.203 GPRESSAVG: 1912300 590.184 27.8405 -75.8202 24.2814 371.668 174.725 -51.0633 157.102 -929.065 ENERGY: 1912300 6398.7463 12291.1861 5055.1656 280.1539 -113563.8129 1077.0457 1.2048 0.0000 35144.9184 -53315.3920 307.9179 -88460.3104 -53125.9570 308.5052 -12672.8113 -262.0842 455379.1637 10.1227 10.9288 LDB: ============= START OF LOAD BALANCING ============== 44552.3 LDB: TIME 44552.3 LOAD: AVG 1.53667 MAX 1.58359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25363 LDB: TIME 44552.3 LOAD: AVG 1.53667 MAX 1.58359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25363 LDB: ============== END OF LOAD BALANCING =============== 44552.3 SMD 1912400 -24.1267 -3.98528 -13.5863 0 0 -11.096 PRESSURE: 1912400 -11791.2 124.253 -230.05 124.253 -12168.8 225.925 -223.094 218.593 -13524.7 GPRESSURE: 1912400 437.639 145.936 -120.462 354.969 424.336 77.1186 -51.5492 175.203 -1185.62 PRESSAVG: 1912400 556.216 7.1537 6.91819 7.1537 387.32 -13.2714 16.7433 -22.5786 -995.107 GPRESSAVG: 1912400 547.871 8.19393 6.54069 -1.8018 396.139 -11.949 9.07334 -33.6627 -997.926 ENERGY: 1912400 6413.3844 12203.1109 5097.2384 245.8054 -113717.7945 1145.3204 1.5779 0.0000 35270.5996 -53340.7576 309.0191 -88611.3571 -53160.8705 309.0181 -12494.9146 -107.8807 455246.5607 -17.1905 -17.9724 SMD 1912500 -24.1174 -4.11791 -13.7007 0 0 -3.21865 PRESSURE: 1912500 -11123.7 -343.293 -33.3294 -343.293 -11949.7 10.3356 -25.7504 6.13699 -13049.1 GPRESSURE: 1912500 938.713 -12.3232 202.891 -246.541 503.959 -69.6353 246.158 -82.9114 -768.864 PRESSAVG: 1912500 606.291 12.6479 -6.45839 12.6479 439.751 -12.7357 3.62138 -20.7415 -1039.15 GPRESSAVG: 1912500 606.795 -1.52242 -1.88708 14.5877 431.143 -15.4989 -0.442895 -6.49877 -1041.9 ENERGY: 1912500 6362.2616 12275.7126 5113.1437 249.4165 -113631.0165 1192.5626 2.8951 0.0000 35149.2705 -53285.7539 307.9560 -88435.0244 -53099.4481 309.2160 -12040.8087 224.6027 455244.3011 2.2962 -1.3194 SMD 1912600 -23.7181 -4.27496 -13.8695 0 -0 8.44039 PRESSURE: 1912600 -11924.2 -181.032 -211.046 -181.032 -12798.1 318.293 -207.69 323.302 -13657.7 GPRESSURE: 1912600 286.031 -10.2788 -98.0335 -95.3084 -130.023 -19.9241 5.76206 28.292 -1369.87 PRESSAVG: 1912600 689.772 -23.943 13.5176 -23.943 282.701 83.0322 17.3158 85.5453 -993.539 GPRESSAVG: 1912600 690.246 -20.9036 18.0077 -24.5749 279.512 79.6289 15.6587 102.897 -982.39 ENERGY: 1912600 6441.7342 12297.4056 5085.9078 265.5561 -113440.4298 1037.4778 2.2491 0.0000 35028.1481 -53281.9513 306.8948 -88310.0994 -53092.0754 308.2812 -12793.3352 -404.6195 455502.2107 -7.0219 -4.2106 SMD 1912700 -23.5267 -4.1506 -13.6208 0 0 -8.90975 PRESSURE: 1912700 -11496 -120.531 -187.798 -120.531 -12209.7 10.1907 -186.722 11.8978 -13611.7 GPRESSURE: 1912700 663.606 31.2765 12.2869 -57.0107 324.438 -115.425 -25.5279 -73.5606 -1405.82 PRESSAVG: 1912700 788.769 17.8595 -75.1662 17.8595 379.381 12.5698 -73.5103 18.1724 -1096.25 GPRESSAVG: 1912700 783.954 32.3718 -92.5102 20.1926 375.245 17.2164 -62.9472 2.61318 -1102.66 ENERGY: 1912700 6393.2033 12256.2411 5089.4925 251.6784 -113440.5621 1019.9327 2.2942 0.0000 35137.8290 -53289.8908 307.8558 -88427.7198 -53099.9009 307.8693 -12439.1693 -139.2596 454943.3508 23.9660 18.8447 SMD 1912800 -23.5925 -4.13511 -13.3035 0 0 -31.0227 PRESSURE: 1912800 -11673.9 96.9968 -358.891 96.9968 -11724.1 202.733 -363.613 194.246 -12990 GPRESSURE: 1912800 825.332 -101.802 -158.37 59.7758 890.521 192.064 -109.92 297.682 -698.057 PRESSAVG: 1912800 734.575 -29.2013 -70.1984 -29.2013 310.941 -47.9761 -71.5166 -50.2066 -1113.22 GPRESSAVG: 1912800 733.539 -43.3335 -57.8907 -32.7009 310.615 -47.5998 -79.479 -46.7302 -1102.34 ENERGY: 1912800 6378.5732 12277.1170 5106.4221 257.9340 -113598.4914 1319.0064 2.1735 0.0000 34948.1320 -53309.1332 306.1938 -88257.2652 -53122.2115 308.4279 -12129.3596 339.2652 455197.9674 -22.5688 -19.3939 SMD 1912900 -23.9806 -3.8192 -12.9873 0 0 -53.0589 PRESSURE: 1912900 -11685.3 -184.582 -592.8 -184.582 -11765.9 -121.327 -591.282 -136.958 -12833.7 GPRESSURE: 1912900 751.858 -154.66 -334.225 77.7944 638.852 -28.6447 -80.5922 -107.083 -748.36 PRESSAVG: 1912900 704.379 -67.2852 -126.073 -67.2852 370.463 7.83375 -127.373 -6.92834 -1103.88 GPRESSAVG: 1912900 705.384 -56.9774 -126.36 -77.4218 378.197 12.1489 -124.509 -10.7369 -1113.5 ENERGY: 1912900 6408.7311 12351.3156 5108.5944 258.5803 -113675.2312 1347.1579 1.8310 0.0000 34962.1928 -53236.8280 306.3170 -88199.0208 -53056.5438 308.0825 -12094.9676 214.1168 454673.6687 -9.6802 -9.9741 SMD 1913000 -23.7143 -3.46826 -12.7963 0 0 -66.4023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1913000 WRITING COORDINATES TO RESTART FILE AT STEP 1913000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1913000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1913000 -11968.6 154.23 -264.246 154.23 -11939.7 -226.278 -276.176 -240.239 -13502.2 GPRESSURE: 1913000 511.312 173.682 -79.8038 99.7276 217.106 -92.9671 -144.373 -56.1157 -1408.74 PRESSAVG: 1913000 720.802 -32.5869 -160.662 -32.5869 425.554 88.165 -165.812 70.5475 -1104.38 GPRESSAVG: 1913000 720.396 -39.8384 -158.23 -25.4111 417.277 84.7432 -165.187 68.1302 -1105.91 TIMING: 1913000 CPU: 44524.3, 0.0234821/step Wall: 44524.3, 0.0234821/step, 26.6587 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1913000 6465.9354 12071.1711 5057.1743 236.3530 -113382.7048 1219.6142 2.3116 0.0000 35065.2340 -53264.9111 307.2198 -88330.1451 -53079.9189 307.6957 -12470.1727 -226.7749 455229.1146 13.9929 10.5877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1913000 SMD 1913100 -23.7238 -3.11978 -13.1024 0 0 -45.2009 PRESSURE: 1913100 -11686.3 44.2359 127.07 44.2359 -11801 155.934 128.099 148.588 -12674.7 GPRESSURE: 1913100 494.877 -266.766 247.904 -275.523 190.122 44.3369 135.878 384.088 -913.157 PRESSAVG: 1913100 710.701 -3.57455 93.2946 -3.57455 238.717 15.6125 88.8268 6.63003 -962.447 GPRESSAVG: 1913100 714.326 -12.2663 88.2195 -3.28607 234.374 13.4543 88.3071 0.387642 -957.327 ENERGY: 1913100 6396.1216 12299.0583 5079.2815 246.6306 -113409.8646 1004.8214 2.1825 0.0000 35100.3191 -53281.4496 307.5272 -88381.7687 -53088.5750 307.7802 -12054.0379 -76.0526 456047.5367 -4.3433 -2.8758 SMD 1913200 -23.5919 -3.22639 -12.8605 0 0 -62.0769 PRESSURE: 1913200 -11117.6 -98.9586 131.364 -98.9586 -11385.7 43.2164 127.51 35.9316 -12907.3 GPRESSURE: 1913200 962.689 -17.0609 35.4694 -178.131 592.069 75.896 148.007 -30.0892 -922.25 PRESSAVG: 1913200 692.22 41.253 85.8915 41.253 282.838 119.062 84.0922 111.186 -1000.51 GPRESSAVG: 1913200 693.67 55.1526 84.329 44.3455 299.637 117.06 79.1969 118.929 -1004.31 ENERGY: 1913200 6465.0391 12100.5128 5068.0443 245.2573 -113635.0875 1428.6015 2.3523 0.0000 35096.7600 -53228.5200 307.4960 -88325.2800 -53046.4643 308.2507 -11803.5384 210.8359 455246.7827 -8.4840 -3.6677 SMD 1913300 -23.5724 -3.72676 -12.8995 0 0 -59.4375 PRESSURE: 1913300 -11795.3 144.184 161.767 144.184 -11497.5 -111.37 155.287 -119.881 -13112.7 GPRESSURE: 1913300 689.005 106.046 88.9634 108.746 234.658 -127.746 134.465 -97.4871 -1127.67 PRESSAVG: 1913300 710.551 97.7305 39.3225 97.7305 367.765 90.4383 33.3452 82.495 -1076.76 GPRESSAVG: 1913300 716.543 97.8752 40.6571 100.377 360.087 98.1376 37.5716 71.9701 -1070.42 ENERGY: 1913300 6417.6251 12145.3557 5042.4380 230.9985 -113525.2064 1204.6973 2.5076 0.0000 35324.2729 -53157.3113 309.4893 -88481.5842 -52965.6657 308.4907 -12135.1847 -68.0034 456264.2576 0.5200 2.0701 SMD 1913400 -23.264 -4.16354 -13.0516 0 0 -48.9386 PRESSURE: 1913400 -11924.9 508.423 397.415 508.423 -11697.3 -90.4574 387.291 -94.2312 -13343.3 GPRESSURE: 1913400 643.689 343.361 290.249 494.535 502.273 -147.186 206.949 7.39286 -951.89 PRESSAVG: 1913400 689.544 237.079 87.4006 237.079 378.417 -36.4233 79.8288 -41.4488 -960.593 GPRESSAVG: 1913400 690.204 235.655 82.5961 240.031 385.909 -35.9618 83.5893 -38.3143 -964.354 ENERGY: 1913400 6466.5351 12284.2437 5075.5163 245.3713 -113481.3313 1193.7721 0.9136 0.0000 35061.9825 -53152.9966 307.1913 -88214.9791 -52963.4107 309.2586 -12321.8602 64.6903 455986.9031 35.7893 37.2531 SMD 1913500 -23.8334 -4.17677 -13.0176 0 0 -51.3707 PRESSURE: 1913500 -11888.4 272.736 240.987 272.736 -12200.8 220.938 243.453 221.802 -13769.5 GPRESSURE: 1913500 863.951 207.535 334.15 144.485 483.612 -33.9533 99.8212 128.008 -1117.13 PRESSAVG: 1913500 611.48 114.065 137.914 114.065 409.714 -25.8826 133.321 -30.9716 -1064.92 GPRESSAVG: 1913500 607.531 113.287 142.86 110.7 414.032 -32.0443 119.872 -34.6129 -1064.53 ENERGY: 1913500 6535.6809 12142.8191 5062.4868 228.7584 -113764.1757 1342.7085 0.2419 0.0000 35221.6029 -53229.8772 308.5898 -88451.4801 -53045.9181 309.0528 -12619.5533 76.8102 455118.4670 -14.5768 -14.3226 SMD 1913600 -24.0463 -3.62991 -12.5965 0 0 -80.7009 PRESSURE: 1913600 -11976 151.372 333.406 151.372 -12242.7 122.656 335.171 126.941 -13828.5 GPRESSURE: 1913600 736.317 -30.0157 268.885 -26.2578 201.189 -116.167 247.128 -67.3635 -1401.92 PRESSAVG: 1913600 756.612 253.972 99.2508 253.972 357.691 -23.5321 98.6447 -20.2588 -1065.83 GPRESSAVG: 1913600 753.267 251.335 93.252 250.562 347.158 -25.5513 100.88 -7.7012 -1066.64 ENERGY: 1913600 6437.9592 12196.8358 5066.6024 243.2026 -113732.9584 1253.9356 0.7000 0.0000 35367.0238 -53166.6990 309.8639 -88533.7228 -52980.8080 309.3001 -12682.4115 -154.8038 456010.8028 16.1564 11.2620 SMD 1913700 -23.9694 -2.96974 -12.1852 0 0 -109.346 PRESSURE: 1913700 -11942.1 428.557 198.43 428.557 -11983.3 256.326 201.579 242.864 -13399.3 GPRESSURE: 1913700 634.698 250.31 164.895 186.964 235.125 -147.216 59.6839 -32.9828 -1251.97 PRESSAVG: 1913700 708.572 78.0567 52.6618 78.0567 265.086 32.4783 57.3642 30.0285 -1022.61 GPRESSAVG: 1913700 707.65 68.5046 51.8 83.1408 266.785 37.7198 61.3284 16.5628 -1033.2 ENERGY: 1913700 6429.4789 12140.1699 5043.4181 237.9148 -113259.0225 1091.4536 1.0155 0.0000 35210.9964 -53104.5753 308.4969 -88315.5717 -52917.7462 308.4551 -12441.5642 -127.3811 456088.3159 -16.3177 -19.5890 SMD 1913800 -23.8626 -3.13623 -12.5244 0 0 -85.8491 PRESSURE: 1913800 -10983.4 301.524 186.903 301.524 -12303.2 331.554 187.198 309.921 -13107.7 GPRESSURE: 1913800 798.753 240.385 -26.9249 108.815 273.383 159.544 13.2907 -43.7257 -1097.05 PRESSAVG: 1913800 674.994 78.7755 -4.35956 78.7755 368.598 -10.5073 -2.47884 -28.2286 -1107.7 GPRESSAVG: 1913800 666.239 82.8263 6.40287 80.5144 369.942 -14.265 8.07292 -12.2998 -1102.98 ENERGY: 1913800 6376.4036 12168.4947 5086.1503 246.2377 -113469.6947 1163.0618 4.0773 0.0000 35348.6399 -53076.6293 309.7028 -88425.2692 -52885.4642 309.1782 -12131.4719 -8.3062 455157.7692 -21.3698 -22.2649 SMD 1913900 -23.7043 -3.50116 -13.3655 0 0 -27.4798 PRESSURE: 1913900 -11224.1 -84.8262 135.604 -84.8262 -12025.3 394.744 139.577 368.762 -13337.1 GPRESSURE: 1913900 441.629 66.7146 154.414 -185.817 220.357 327.047 5.52954 53.4339 -1380.99 PRESSAVG: 1913900 750.904 40.8017 87.9343 40.8017 425.186 146.267 89.3869 121.571 -1047.95 GPRESSAVG: 1913900 751.47 42.778 83.7111 43.3011 423.556 150.869 85.4772 106.927 -1050.17 ENERGY: 1913900 6357.9520 12232.4041 5110.1554 261.3492 -113202.6151 935.3588 3.7215 0.0000 35352.5544 -52949.1197 309.7371 -88301.6741 -52753.6552 309.8254 -12195.5143 -239.6688 456231.6451 42.7150 41.6186 SMD 1914000 -23.3995 -3.6059 -13.4185 0 0 -23.8693 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1914000 -11284.5 338.574 -233.23 338.574 -11742.7 564.101 -230.974 540.935 -12829 GPRESSURE: 1914000 520.961 185.566 -219.159 217.349 547.804 181.366 -70.9328 212.164 -906.818 PRESSAVG: 1914000 647.161 122.711 64.1392 122.711 332.566 180.025 68.0282 156.2 -1024.16 GPRESSAVG: 1914000 658.751 126.447 66.5775 116.613 332.357 170.513 63.9697 177.682 -1015.75 TIMING: 1914000 CPU: 44547.5, 0.0231498/step Wall: 44547.5, 0.0231498/step, 26.275 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1914000 6458.1952 12236.0997 5119.4505 259.2301 -113247.4769 1067.5444 2.7829 0.0000 35203.2755 -52900.8985 308.4292 -88104.1740 -52708.0749 309.8084 -11952.0549 53.9824 455066.6156 -14.8113 -8.2134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1914000 WRITING COORDINATES TO DCD FILE AT STEP 1914000 WRITING COORDINATES TO RESTART FILE AT STEP 1914000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1914000 FINISHED WRITING RESTART VELOCITIES SMD 1914100 -23.7508 -3.32581 -12.7872 0 0 -67.7961 PRESSURE: 1914100 -11119.8 -318.63 34.8567 -318.63 -11932 357.727 28.9314 342.737 -13073.5 GPRESSURE: 1914100 1035.79 -280.261 2.76957 -258.186 664.421 275.389 58.166 126.522 -634.598 PRESSAVG: 1914100 577.244 81.9712 2.53015 81.9712 320.802 109.417 -1.35589 91.7295 -1022.66 GPRESSAVG: 1914100 581.467 85.1911 -2.89637 84.7579 324.941 116.115 5.16505 83.7789 -1020.04 ENERGY: 1914100 6487.5213 12255.5224 5097.9436 250.5707 -113336.2286 1035.2480 1.5008 0.0000 35325.7124 -52882.2093 309.5019 -88207.9218 -52698.8471 310.2092 -12041.7465 355.2043 453207.5399 -41.5369 -37.8761 SMD 1914200 -24.2525 -3.02488 -12.7442 0 0 -70.852 PRESSURE: 1914200 -11850.8 92.7313 223.353 92.7313 -12256.7 218.226 214.925 201.208 -13254.2 GPRESSURE: 1914200 389.684 172.714 -86.6465 65.1683 329.116 81.1129 160.45 47.9652 -956.904 PRESSAVG: 1914200 706.873 36.6255 -28.0924 36.6255 431.836 66.2389 -42.4592 50.1028 -1000.13 GPRESSAVG: 1914200 704.202 37.6207 -25.2404 29.9501 422.063 64.684 -51.3299 50.0471 -1003.23 ENERGY: 1914200 6438.1346 12200.0194 5139.0553 253.2912 -113226.2447 1001.6380 1.2988 0.0000 35334.4761 -52858.3313 309.5787 -88192.8074 -52674.3286 310.4337 -12453.9270 -79.3679 454062.5590 46.1936 41.0111 SMD 1914300 -24.1348 -3.39278 -12.8064 0 0 -66.603 PRESSURE: 1914300 -12009.6 7.63064 183.724 7.63064 -12177.8 251.656 172.543 245.605 -13370.2 GPRESSURE: 1914300 268.603 0.673254 22.4329 -43.8671 22.5253 213.201 -46.5906 176.206 -1181.65 PRESSAVG: 1914300 646.423 18.566 96.7186 18.566 308.202 103.146 88.0842 92.2016 -975.787 GPRESSAVG: 1914300 641.936 23.3672 99.3207 19.4336 311.068 107.687 86.322 93.1555 -977.804 ENERGY: 1914300 6374.1080 12355.7848 5107.0688 234.1447 -112941.8437 827.7423 0.8460 0.0000 35250.7706 -52791.3782 308.8453 -88042.1488 -52605.8883 309.4905 -12519.2115 -296.8400 455675.7096 -7.0540 -8.2668 SMD 1914400 -23.666 -3.56774 -12.8216 0 0 -65.6152 PRESSURE: 1914400 -10837.9 107.013 -166.196 107.013 -11455 -131.251 -182.051 -138.913 -12516.8 GPRESSURE: 1914400 1250.72 27.4078 -366.518 77.4157 610.959 -55.866 -263.752 -56.2915 -653.183 PRESSAVG: 1914400 729.087 55.3878 126.444 55.3878 298.888 132.141 111.28 127.117 -974.364 GPRESSAVG: 1914400 727.715 46.1736 123.183 59.5886 299.471 133.061 122.022 124.422 -978.257 ENERGY: 1914400 6368.7873 12286.5593 5120.3233 243.8176 -113392.5852 1183.5558 1.6910 0.0000 35425.4513 -52762.3996 310.3758 -88187.8510 -52574.6357 310.7903 -11603.2252 402.8331 455341.0015 17.8703 16.3095 SMD 1914500 -23.3624 -3.83989 -13.6327 0 0 -9.33433 PRESSURE: 1914500 -11758.5 97.2559 353.714 97.2559 -12126.8 -133.839 345.206 -129.902 -14101.8 GPRESSURE: 1914500 581.91 41.12 232.132 110.86 -69.9023 52.0074 259.684 190.808 -1846.63 PRESSAVG: 1914500 696.008 32.7646 -29.1725 32.7646 314.754 28.2164 -39.7544 27.0545 -1048.13 GPRESSAVG: 1914500 698.702 30.4198 -15.7419 33.9512 310.567 27.4314 -50.6649 19.8481 -1042.56 ENERGY: 1914500 6523.0270 12228.2784 5107.0125 261.0110 -113016.1563 896.9538 0.6930 0.0000 35280.1417 -52719.0390 309.1027 -87999.1807 -52540.0309 310.4080 -12662.3886 -444.8741 457346.7418 -12.4560 -11.0966 SMD 1914600 -23.3544 -3.79613 -14.571 0 -0 55.7926 PRESSURE: 1914600 -11983.3 -58.3014 179.894 -58.3014 -11898.2 -129.718 175.244 -132.894 -13098.8 GPRESSURE: 1914600 632.645 -86.4395 182.243 -54.2652 430.215 350.185 154.564 174.817 -1286.76 PRESSAVG: 1914600 704.907 62.797 128.485 62.797 280.377 44.1834 121.195 44.2979 -963.35 GPRESSAVG: 1914600 707.663 73.611 120.483 54.4016 288.494 46.2802 123.343 61.3276 -971.953 ENERGY: 1914600 6340.5939 12321.7477 5107.8574 245.8830 -113034.0129 953.2572 0.1619 0.0000 35322.8823 -52741.6296 309.4771 -88064.5119 -52553.6426 309.8828 -12326.7630 -74.6346 456264.9030 7.3112 8.0681 SMD 1914700 -23.2876 -3.2333 -15.4745 0 -0 118.498 PRESSURE: 1914700 -11549.9 214.752 210.406 214.752 -11763.8 -155.579 197.245 -151.911 -12951 GPRESSURE: 1914700 756.451 -1.37437 291.095 -124.604 417.019 213.178 284.008 -71.3228 -783.725 PRESSAVG: 1914700 692.814 109.073 59.964 109.073 398.175 57.6204 50.3481 57.6323 -1038.82 GPRESSAVG: 1914700 686.258 93.9142 60.3383 114.452 389.911 60.4233 58.2054 54.0346 -1035.56 ENERGY: 1914700 6364.6901 12300.5864 5026.4483 246.3070 -113262.6024 1315.2179 0.4086 0.0000 35160.4874 -52848.4568 308.0543 -88008.9441 -52666.1203 309.5170 -12088.2065 129.9152 455610.3257 17.3882 13.5373 SMD 1914800 -23.4481 -3.21054 -16.1075 0 -0 162.404 PRESSURE: 1914800 -11762.8 212.448 -26.6085 212.448 -11777.4 261.196 -43.2685 256.503 -13251 GPRESSURE: 1914800 318.771 118.216 63.7061 97.1892 230.327 263.905 -40.5387 220.749 -1013.59 PRESSAVG: 1914800 609.685 160.655 91.4011 160.655 333.374 47.0782 78.0508 44.1965 -994.816 GPRESSAVG: 1914800 605.474 169.386 84.1413 153.606 337.981 45.3073 80.4419 30.0473 -995.461 ENERGY: 1914800 6393.8218 12302.1799 5059.2702 231.8566 -113083.6708 1028.8996 0.7335 0.0000 35240.6094 -52826.2998 308.7563 -88066.9092 -52643.1146 309.9864 -12263.7366 -154.8293 455893.8853 -17.2522 -17.3353 SMD 1914900 -23.3174 -3.49846 -16.217 0 -0 169.943 PRESSURE: 1914900 -11522.2 346.16 271.962 346.16 -11782.5 252.73 269.224 243.982 -12694.5 GPRESSURE: 1914900 668.381 54.3365 -10.0368 134.776 476.398 141.826 118.45 26.8862 -752.641 PRESSAVG: 1914900 625.96 99.0999 -36.0711 99.0999 392.303 90.5242 -45.9828 84.8171 -1064.31 GPRESSAVG: 1914900 626.715 91.2527 -40.2025 113.15 397.335 81.1351 -46.1013 93.4353 -1065.65 ENERGY: 1914900 6543.6338 12296.1802 5026.8721 231.7348 -113149.1739 1058.5958 1.3742 0.0000 35114.5391 -52876.2441 307.6518 -87990.7831 -52699.8296 309.1726 -11999.7403 130.7126 455757.3966 -15.3502 -13.8654 SMD 1915000 -23.1073 -3.899 -16.2314 0 -0 170.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1915000 -11526.2 221.974 524.682 221.974 -11908 -243.441 523.424 -249.009 -13755.1 GPRESSURE: 1915000 102.8 150.28 349.866 -171.351 7.13688 13.9074 267.729 -293.338 -1937.54 PRESSAVG: 1915000 624.331 162.217 105.565 162.217 473.332 -43.5971 100.007 -55.2055 -1129.66 GPRESSAVG: 1915000 628.917 175.111 119.432 155.93 471.624 -45.1919 93.1941 -50.0701 -1131.15 TIMING: 1915000 CPU: 44573.5, 0.0259773/step Wall: 44573.5, 0.0259773/step, 29.477 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1915000 6473.2481 12284.5324 5068.9696 259.3454 -113014.7532 880.6978 2.4155 0.0000 35144.3090 -52901.2354 307.9126 -88045.5444 -52722.3148 308.8761 -12396.4128 -609.2020 456772.3190 -10.6668 -10.2046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1915000 WRITING COORDINATES TO DCD FILE AT STEP 1915000 WRITING COORDINATES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART VELOCITIES SMD 1915100 -23.3132 -4.31614 -16.1472 0 -0 164.959 PRESSURE: 1915100 -10726.5 274.776 -56.455 274.776 -11841.6 171.515 -64.8521 170.042 -12815.2 GPRESSURE: 1915100 1213.65 155.152 -111.303 220.505 514.987 127.168 -124.674 -8.14217 -590.728 PRESSAVG: 1915100 615.26 58.2976 -42.393 58.2976 466.707 55.7073 -48.0533 50.6097 -1109.96 GPRESSAVG: 1915100 620.053 52.1265 -45.2899 56.7292 464.654 69.2971 -45.2113 42.7262 -1099.03 ENERGY: 1915100 6349.1089 12217.4407 5158.1460 275.2292 -113348.7604 1188.8741 2.5218 0.0000 35375.6217 -52781.8180 309.9392 -88157.4397 -52600.8587 309.2172 -11794.4659 379.3042 455596.8858 -9.3315 -4.7734 SMD 1915200 -23.8609 -4.66758 -16.0329 0 -0 156.945 PRESSURE: 1915200 -11923.2 445.901 -103.621 445.901 -11986.8 64.4745 -121.003 64.9298 -13061.6 GPRESSURE: 1915200 400.169 210.51 -49.865 279.072 198.253 -128.301 -68.5745 146.591 -1035.88 PRESSAVG: 1915200 693.101 92.3262 4.69373 92.3262 329.273 51.7301 -10.4214 49.446 -1003.13 GPRESSAVG: 1915200 696.034 95.9352 0.365044 96.7271 334.208 47.9633 -2.82192 42.8903 -1005.88 ENERGY: 1915200 6368.4402 12421.5703 5119.6812 257.9581 -113202.7838 1080.8477 3.2656 0.0000 35174.7234 -52776.2972 308.1791 -87951.0206 -52591.8911 309.2094 -12323.8579 -145.8194 456004.9595 6.4137 8.1205 SMD 1915300 -23.8073 -4.73461 -15.8806 0 -0 146.297 PRESSURE: 1915300 -12017.4 -160.025 -83.684 -160.025 -11283.4 -265.695 -100.675 -267.836 -13096.6 GPRESSURE: 1915300 491.485 -289.853 105.596 28.5906 457.776 -121.328 67.7056 -285.72 -1087.9 PRESSAVG: 1915300 608.214 78.2344 -71.3312 78.2344 371.362 -121.668 -90.4048 -124.004 -1032 GPRESSAVG: 1915300 609.996 80.9619 -66.0284 82.0732 361.359 -127.157 -97.9961 -115.199 -1032.33 ENERGY: 1915300 6337.1103 12198.1168 5079.7148 249.7276 -113206.2034 1109.6494 3.3031 0.0000 35503.7419 -52724.8396 311.0617 -88228.5815 -52535.7397 308.9752 -12132.4474 -46.2120 456124.8401 -17.4747 -20.3245 SMD 1915400 -23.8853 -4.69862 -16.0842 0 -0 160.37 PRESSURE: 1915400 -11853.4 13.4626 -85.5217 13.4626 -12157.6 -331.81 -102.969 -334.322 -13050.5 GPRESSURE: 1915400 834.303 -24.1828 146.079 54.2142 236.15 -142.135 195.424 -133.754 -798.764 PRESSAVG: 1915400 670.022 155.423 -20.0428 155.423 473.66 -34.2901 -34.9639 -37.6715 -1125.09 GPRESSAVG: 1915400 655.538 153.209 -14.1978 156.656 480.353 -29.145 -34.719 -39.0691 -1123.8 ENERGY: 1915400 6445.3853 12259.2759 5038.2029 226.9904 -113355.3758 1331.8862 1.5863 0.0000 35310.2752 -52741.7735 309.3667 -88052.0487 -52560.8065 309.4421 -12353.8567 90.5628 456129.6720 6.1985 4.0294 SMD 1915500 -24.2065 -4.41302 -16.5519 0 -0 192.799 PRESSURE: 1915500 -12271 -259.69 -155.023 -259.69 -11517.2 105.119 -178.896 99.954 -13550 GPRESSURE: 1915500 491.528 -266.868 70.6632 -229.89 389.233 55.4521 -19.9063 59.8748 -1533.4 PRESSAVG: 1915500 753.525 54.0069 -108.451 54.0069 333.554 -33.2351 -130.909 -36.7912 -1073.98 GPRESSAVG: 1915500 754.101 44.0305 -109.202 51.9452 331.219 -42.6155 -141.12 -43.0353 -1076.74 ENERGY: 1915500 6470.8177 12275.7779 5091.2660 278.0742 -113298.7555 1152.6119 1.6979 0.0000 35304.1540 -52724.3558 309.3130 -88028.5098 -52540.1003 310.0677 -12446.0723 -217.5456 456396.6396 4.3670 2.8584 SMD 1915600 -23.7965 -4.82877 -16.8743 0 -0 215.129 PRESSURE: 1915600 -11364.6 88.3992 -90.2617 88.3992 -11677.8 -40.5738 -115.93 -36.6605 -12957 GPRESSURE: 1915600 1012.61 -26.34 6.79266 93.0523 435.305 9.7052 -131.31 177.731 -1122.91 PRESSAVG: 1915600 655.086 70.4564 -41.0631 70.4564 442.332 67.6409 -63.1849 68.8227 -1041.01 GPRESSAVG: 1915600 659.546 72.4783 -53.7969 64.8687 442.381 72.2399 -61.9658 75.6832 -1051.39 ENERGY: 1915600 6352.6820 12284.0558 5065.7400 258.7892 -113524.9844 1387.6223 1.3007 0.0000 35464.2498 -52710.5446 310.7157 -88174.7944 -52519.6686 310.8409 -11999.8173 108.3337 455598.0403 18.8039 16.8466 SMD 1915700 -23.5783 -5.45787 -16.2704 0 -0 173.1 PRESSURE: 1915700 -12082.8 230.123 90.6085 230.123 -11997.5 106.139 72.564 101.029 -12689.5 GPRESSURE: 1915700 350.875 8.0908 201.975 214.148 115.622 6.8693 -68.4098 -163.126 -961.62 PRESSAVG: 1915700 610.732 -9.83426 -35.0501 -9.83426 385.44 -35.7668 -57.3028 -36.2104 -1081.24 GPRESSAVG: 1915700 605.659 -11.9921 -32.9828 -2.20204 392.435 -31.4004 -53.5956 -37.858 -1075.05 ENERGY: 1915700 6344.1905 12373.5497 5088.0066 239.5233 -113190.3689 1090.7331 0.8818 0.0000 35297.7362 -52755.7477 309.2568 -88053.4839 -52572.8728 310.9021 -12256.5720 -165.0413 456004.1657 -28.3572 -25.6510 SMD 1915800 -23.3272 -5.10759 -16.2453 0 -0 171.285 PRESSURE: 1915800 -12080.8 38.6211 37.0105 38.6211 -11327.1 -95.6664 14.2998 -106.181 -13225.6 GPRESSURE: 1915800 236.534 -70.0465 -31.7755 22.8433 642.671 40.3609 -57.6274 -76.3044 -1121.67 PRESSAVG: 1915800 597.192 -7.51104 12.9709 -7.51104 367.985 27.217 -6.77296 16.7985 -940.106 GPRESSAVG: 1915800 602.176 4.2467 17.5466 -5.23263 356.975 27.2834 -10.0344 12.5949 -931.713 ENERGY: 1915800 6393.6326 12299.9355 5059.7317 264.2262 -112968.4121 895.1909 1.6199 0.0000 35292.6688 -52761.4065 309.2124 -88054.0753 -52569.0218 309.9265 -12211.1358 -80.8204 455277.7887 8.3572 9.1461 SMD 1915900 -23.2893 -4.53893 -15.9881 0 -0 153.347 PRESSURE: 1915900 -11169 -67.8724 -291.78 -67.8724 -11560.3 -59.3297 -317.247 -74.5057 -13051.3 GPRESSURE: 1915900 1316.36 -213.703 -276.175 -188.726 706.145 117.692 -184.904 93.6742 -733.441 PRESSAVG: 1915900 570.532 19.9375 -13.3247 19.9375 436.177 20.1945 -37.4081 4.54197 -984.508 GPRESSAVG: 1915900 568.099 16.0431 -16.0839 24.3417 445.219 21.8638 -32.864 8.64668 -987.471 ENERGY: 1915900 6374.1700 12167.5181 5139.6214 228.8577 -113249.8087 1179.4722 2.1369 0.0000 35342.8141 -52815.2183 309.6518 -88158.0324 -52632.4800 309.6664 -11926.8484 429.6876 455350.9600 7.4002 8.6157 SMD 1916000 -23.9107 -3.7957 -15.7297 0 -0 135.322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1916000 -12314 195.162 152.097 195.162 -12168.1 -601.677 122.466 -615.379 -13514.3 GPRESSURE: 1916000 261.839 19.8271 139.961 -84.0846 244.353 -362.652 104.985 -275.586 -1403.39 PRESSAVG: 1916000 530.485 35.9082 73.2066 35.9082 397.846 -3.38321 44.3355 -18.7757 -923.079 GPRESSAVG: 1916000 533.496 36.3754 72.2513 29.0339 394.022 -7.15306 48.7781 -17.5858 -923.308 TIMING: 1916000 CPU: 44597, 0.0235142/step Wall: 44597, 0.0235142/step, 26.6756 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1916000 6345.0390 12308.0051 5078.9923 230.1584 -112995.0749 991.7523 1.9078 0.0000 35217.8780 -52821.3419 308.5571 -88039.2199 -52631.7482 309.3970 -12665.4808 -299.0666 456530.4513 1.7506 1.4032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1916000 WRITING COORDINATES TO DCD FILE AT STEP 1916000 WRITING COORDINATES TO RESTART FILE AT STEP 1916000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1916000 FINISHED WRITING RESTART VELOCITIES SMD 1916100 -24.1113 -3.41446 -15.3371 0 -0 107.978 PRESSURE: 1916100 -11602.2 -40.0016 179.939 -40.0016 -11403.2 -92.3814 152.502 -106.129 -13570.3 GPRESSURE: 1916100 625.081 185.938 60.8554 20.2423 873.727 -88.9179 -38.062 27.6948 -1271.48 PRESSAVG: 1916100 675.193 111.46 15.6434 111.46 512.964 -48.4308 -13.6023 -61.7133 -1190.14 GPRESSAVG: 1916100 665.132 116.564 16.1331 107.153 510.393 -42.8615 -23.5017 -73.2103 -1201.34 ENERGY: 1916100 6480.9976 12322.8703 5034.4508 253.1441 -113293.4225 1097.5268 2.5330 0.0000 35300.9769 -52800.9230 309.2852 -88101.8999 -52616.2804 309.6324 -12191.9025 75.7758 455987.0382 -0.6613 -8.6067 SMD 1916200 -23.4954 -3.26745 -14.6188 0 -0 58.0017 PRESSURE: 1916200 -11233.9 176.251 128.481 176.251 -11603.7 -75.9561 110.899 -83.8618 -13420.3 GPRESSURE: 1916200 838.897 280.92 9.17764 299.152 488.404 188.41 -143.775 53.1504 -1173.69 PRESSAVG: 1916200 684.013 49.6159 49.0869 49.6159 385.411 35.7165 30.6255 24.6163 -1097.57 GPRESSAVG: 1916200 683.728 42.6276 49.2817 50.5023 384.544 32.1397 29.7051 25.3361 -1094.69 ENERGY: 1916200 6435.6224 12333.0212 5046.2273 240.0365 -113161.6846 1038.4359 1.8198 0.0000 35276.3293 -52790.1923 309.0693 -88066.5216 -52603.4050 310.0066 -12085.9371 51.2023 456023.4380 -9.3834 -8.8063 LDB: ============= START OF LOAD BALANCING ============== 44646.1 LDB: ============== END OF LOAD BALANCING =============== 44646.1 SMD 1916300 -23.5379 -3.20638 -13.841 0 -0 3.89103 PRESSURE: 1916300 -12067.3 -55.6576 92.2057 -55.6576 -12001.9 214.911 72.4323 201.671 -13329.3 GPRESSURE: 1916300 294.423 227.406 61.2468 175.158 187.674 -22.3279 131.366 33.4959 -1406.5 PRESSAVG: 1916300 715.504 29.6092 50.4137 29.6092 399.824 -15.7127 32.7024 -24.3752 -1146.68 GPRESSAVG: 1916300 728.435 25.8955 54.6615 34.318 412.016 -21.983 42.3488 -30.8955 -1150.44 ENERGY: 1916300 6524.8014 12159.2710 5053.4958 246.0260 -113510.2970 1166.0486 2.9306 0.0000 35458.0058 -52899.7179 310.6610 -88357.7237 -52711.4200 310.2289 -12466.1926 -308.1350 455273.1497 -10.4517 -3.3285 LDB: ============= START OF LOAD BALANCING ============== 44648.4 LDB: TIME 44648.4 LOAD: AVG 1.5476 MAX 1.58334 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26066 LDB: TIME 44648.4 LOAD: AVG 1.5476 MAX 1.58334 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26066 LDB: ============== END OF LOAD BALANCING =============== 44648.4 SMD 1916400 -24.4907 -3.52706 -13.1895 0 0 -41.4451 PRESSURE: 1916400 -11281.7 -283.249 77.7499 -283.249 -10914.6 -105.34 52.6283 -135.013 -12745.5 GPRESSURE: 1916400 858.712 -163.176 116.793 -259.512 966.972 -256.845 101.973 -202.201 -806.345 PRESSAVG: 1916400 662.281 118.752 30.4549 118.752 432.649 -54.1239 7.02513 -76.3869 -1111.42 GPRESSAVG: 1916400 671.083 136.499 34.9211 106.969 415.007 -46.3168 0.264275 -72.4102 -1107.17 ENERGY: 1916400 6319.4190 12236.5772 5066.5360 243.5217 -113310.5442 1250.9405 3.8664 0.0000 35174.2414 -53015.4419 308.1748 -88189.6833 -52828.4022 310.2637 -11647.2919 339.7796 456511.2053 -5.4964 -7.0270 SMD 1916500 -24.4767 -3.95618 -13.279 0 0 -35.2972 PRESSURE: 1916500 -11975.7 -244.176 49.5861 -244.176 -12622 -193.396 22.4834 -209.362 -13571.5 GPRESSURE: 1916500 175.913 -77.3218 167.057 -119.528 -329.851 -209.369 88.3983 -345.269 -1642.94 PRESSAVG: 1916500 759.223 79.3918 -7.01587 79.3918 377.134 -21.317 -27.2515 -45.1883 -1139.59 GPRESSAVG: 1916500 754.375 74.1374 -11.6124 88.3558 379.126 -21.5506 -32.3829 -43.4839 -1128.17 ENERGY: 1916500 6506.8695 12270.9198 5051.6489 229.1628 -113646.3368 1121.9922 2.4727 0.0000 35468.5701 -52994.7008 310.7536 -88463.2709 -52807.9129 308.8688 -12723.0613 -598.9585 455159.4571 -1.0773 1.7779 SMD 1916600 -23.9322 -4.31269 -13.8959 0 -0 7.49943 PRESSURE: 1916600 -11598.5 12.6005 63.888 12.6005 -11383.5 -193.926 48.2221 -212.161 -13423.7 GPRESSURE: 1916600 1011.93 166.051 -82.7014 85.1172 804.082 -241.221 -7.61301 -46.9917 -1162.13 PRESSAVG: 1916600 799.419 42.7214 77.382 42.7214 424.734 -73.9487 57.5986 -93.0975 -1277.56 GPRESSAVG: 1916600 795.736 40.9246 76.2561 35.3812 441.582 -73.2454 69.9441 -85.0469 -1282.83 ENERGY: 1916600 6425.4489 12273.4507 5071.6519 236.2546 -113409.1265 1231.2469 1.4522 0.0000 35267.5950 -52902.0262 308.9927 -88169.6213 -52717.1097 309.4850 -12135.2402 217.9633 454765.6148 -17.8021 -15.1690 SMD 1916700 -23.4354 -4.10611 -14.2594 0 -0 32.6795 PRESSURE: 1916700 -11595.6 40.8764 378.948 40.8764 -11628.3 -569.954 368.476 -587.596 -13711.1 GPRESSURE: 1916700 866.934 -48.8757 427.726 1.61856 466.268 -411.664 533.377 -442.954 -1246.05 PRESSAVG: 1916700 822.402 77.4918 214.113 77.4918 469.087 -108.81 198.633 -125.774 -1178.38 GPRESSAVG: 1916700 817.107 71.2315 205.268 77.7525 454 -110.958 191.166 -115.239 -1175.99 ENERGY: 1916700 6397.9300 12313.8760 5145.4980 238.9305 -113357.5351 1156.5537 1.2374 0.0000 35337.9718 -52765.5377 309.6093 -88103.5095 -52575.2395 310.1947 -12311.6602 29.0495 455856.3337 37.7034 31.7067 SMD 1916800 -23.3842 -3.48414 -14.4048 0 -0 42.7154 PRESSURE: 1916800 -12220.3 311.88 28.8094 311.88 -11973.3 -174.437 23.1662 -196.803 -13715.9 GPRESSURE: 1916800 312.107 174.567 -41.8365 267.396 259.939 -109.597 42.8313 -281.972 -1261.58 PRESSAVG: 1916800 685.773 -5.89891 123.596 -5.89891 479.361 -69.2954 114.484 -90.4839 -1171.9 GPRESSAVG: 1916800 680.852 -3.18348 125.126 -4.53386 480.239 -69.5732 123.645 -104.684 -1165.11 ENERGY: 1916800 6512.7919 12288.3158 5083.0800 247.0680 -113298.0181 1035.8414 1.9367 0.0000 35313.8626 -52815.1217 309.3981 -88128.9844 -52631.8434 310.5174 -12636.5154 -229.8444 455320.1521 -2.2564 -1.3404 SMD 1916900 -23.7907 -3.34299 -14.009 0 -0 15.1491 PRESSURE: 1916900 -11395 -249.274 -9.95408 -249.274 -11556.3 78.2014 -15.6081 67.3212 -13037.1 GPRESSURE: 1916900 805.606 70.3406 -67.7668 72.1174 487.961 -183.408 -72.3502 -4.44016 -994.554 PRESSAVG: 1916900 744.717 -24.0141 99.5656 -24.0141 442.326 -19.8336 91.444 -35.2193 -1218.4 GPRESSAVG: 1916900 746.007 -11.3358 107.441 -19.2532 446.304 -23.255 88.2647 -32.7689 -1229.47 ENERGY: 1916900 6463.5185 12216.7655 5030.0312 246.9806 -113013.1607 1213.0448 1.4528 0.0000 34927.9175 -52913.4499 306.0167 -87841.3673 -52720.7209 309.7003 -11996.1251 99.6710 456840.6140 -10.4533 -12.3853 SMD 1917000 -24.0654 -3.38461 -14.1285 0 -0 23.3771 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1917000 -11271.1 -227.303 -143.342 -227.303 -11855.1 318.64 -150.335 313.28 -13888.1 GPRESSURE: 1917000 551.262 -91.5061 -72.377 14.4477 289.254 134.511 -146.342 203.473 -1569.01 PRESSAVG: 1917000 795.331 -52.2375 31.1264 -52.2375 377.827 47.4952 25.9524 39.7283 -1180.06 GPRESSAVG: 1917000 797.417 -56.4762 27.8041 -47.2513 371.101 40.8237 23.4137 46.1859 -1183.77 TIMING: 1917000 CPU: 44620.4, 0.02343/step Wall: 44620.4, 0.02343/step, 26.5735 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1917000 6535.5891 12305.1783 5036.1228 234.2885 -113293.3946 1124.8622 0.9741 0.0000 35147.4572 -52908.9225 307.9402 -88056.3797 -52726.1154 308.8530 -12338.0977 -242.8303 456638.7827 -2.3012 -5.0844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1917000 WRITING COORDINATES TO DCD FILE AT STEP 1917000 WRITING COORDINATES TO RESTART FILE AT STEP 1917000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1917000 FINISHED WRITING RESTART VELOCITIES SMD 1917100 -23.9079 -3.74628 -13.9923 0 -0 13.8456 PRESSURE: 1917100 -11160.2 -37.1774 -217.859 -37.1774 -11571.9 144.989 -225.252 139.858 -13735.9 GPRESSURE: 1917100 802.834 -61.558 -155.932 -117.032 419.006 246.062 -191.225 88.3157 -1371.87 PRESSAVG: 1917100 814.951 12.9725 -38.8735 12.9725 482.718 114.217 -45.6054 107.495 -1350.57 GPRESSAVG: 1917100 812.899 12.1273 -28.3507 4.78225 479.607 116.971 -39.1862 103.678 -1337.91 ENERGY: 1917100 6494.8443 12230.4495 5078.1812 256.9144 -112990.9959 1076.8818 1.1966 0.0000 34915.4424 -52937.0856 305.9074 -87852.5279 -52744.4431 308.3210 -12155.9870 -50.0085 457176.3872 -17.6348 -15.1362 SMD 1917200 -23.7469 -4.14985 -14.0295 0 -0 16.3612 PRESSURE: 1917200 -11111.1 -89.2182 138.461 -89.2182 -11367.7 -53.2725 137.234 -58.7865 -13722.4 GPRESSURE: 1917200 722.71 59.5575 238.323 -71.8813 441.282 59.0981 263.863 -32.4027 -1568.01 PRESSAVG: 1917200 719.769 4.69883 72.173 4.69883 497.177 59.9077 64.9865 54.2954 -1108.43 GPRESSAVG: 1917200 725.736 7.71875 60.2612 8.27117 501.037 72.4182 64.663 43.7422 -1117.36 ENERGY: 1917200 6449.6427 12236.8535 4997.2903 246.7726 -113452.7754 1148.6278 0.5868 0.0000 35440.4715 -52932.5302 310.5074 -88373.0017 -52743.7887 309.0274 -12067.0765 -134.6716 456625.0391 36.1712 36.4718 SMD 1917300 -23.629 -4.53585 -13.8701 0 -0 5.21857 PRESSURE: 1917300 -11284.3 -151.016 -81.5114 -151.016 -11665.8 -348.518 -82.2172 -348.964 -13250.5 GPRESSURE: 1917300 823.373 -131.953 -242.846 -37.9438 402.96 -188.494 -118.823 -169.29 -1039.77 PRESSAVG: 1917300 695.25 -20.7032 -62.3016 -20.7032 486.498 -36.3901 -62.7302 -37.5133 -1250.77 GPRESSAVG: 1917300 692.119 -26.8303 -59.2437 -7.34808 488.676 -41.8915 -56.4231 -29.0531 -1253.46 ENERGY: 1917300 6430.6269 12188.5769 5030.4051 245.8788 -113225.2684 1089.2721 0.3842 0.0000 35272.5569 -52967.5675 309.0362 -88240.1244 -52774.3938 309.2470 -12066.8560 62.1890 456897.8132 -23.0086 -24.2226 SMD 1917400 -23.2509 -4.27739 -14.0322 0 -0 16.4092 PRESSURE: 1917400 -11300.1 103.78 22.5567 103.78 -11436.3 -157.077 23.5462 -167.224 -13739.8 GPRESSURE: 1917400 763.774 44.2954 51.3033 66.0827 648.809 14.8187 -9.95079 -74.1474 -1291.08 PRESSAVG: 1917400 742.376 51.9118 40.1029 51.9118 448.563 -3.55922 36.5018 -6.41258 -1266.48 GPRESSAVG: 1917400 742.804 54.7465 40.5055 30.1253 452.083 -4.06 32.4161 -8.1405 -1261.91 ENERGY: 1917400 6442.6027 12327.8819 5054.3346 231.8204 -113306.5002 1116.1074 0.4465 0.0000 35215.9300 -52917.3769 308.5401 -88133.3069 -52729.7907 309.9262 -12158.6906 40.4999 456270.6431 -25.1820 -22.3405 SMD 1917500 -23.1588 -3.6754 -14.4787 0 -0 47.3658 PRESSURE: 1917500 -11806.1 88.1322 103.883 88.1322 -12036.9 -511.765 100.618 -514.653 -13336.7 GPRESSURE: 1917500 433.345 295.229 178.631 20.9731 173.384 -316.597 98.1202 -291.643 -1369.55 PRESSAVG: 1917500 650.09 61.4473 72.2671 61.4473 437.689 -62.8786 72.3168 -70.7483 -1097.34 GPRESSAVG: 1917500 644.888 55.5006 83.9146 72.9926 442.118 -67.7767 62.9107 -59.1404 -1100.42 ENERGY: 1917500 6495.4042 12260.1507 5083.1692 259.6764 -113326.2104 1198.8849 0.5069 0.0000 35150.0171 -52878.4011 307.9626 -88028.4182 -52688.4682 309.6478 -12393.2060 -254.2737 456505.4694 -3.1874 -4.4727 SMD 1917600 -23.1648 -3.21947 -14.5624 0 -0 53.11 PRESSURE: 1917600 -11529.5 238.295 340.22 238.295 -11312.2 -266.988 331.236 -277.476 -13542.9 GPRESSURE: 1917600 1047.74 187.09 -7.58825 220.286 708.408 -157.21 -10.2549 -102.11 -1035.52 PRESSAVG: 1917600 579.729 57.8763 139.49 57.8763 509.721 -113.141 136.519 -118.435 -1151.9 GPRESSAVG: 1917600 577.734 50.7687 116.343 57.2203 502.129 -103.603 137.003 -135.957 -1144.9 ENERGY: 1917600 6509.5189 12286.4935 5017.1581 255.2622 -113352.3616 1254.5234 1.2631 0.0000 35139.3535 -52888.7889 307.8692 -88028.1424 -52707.1060 309.1442 -12128.2064 240.2075 455646.3746 -20.8167 -21.6785 SMD 1917700 -23.3032 -2.95431 -14.5801 0 -0 54.2711 PRESSURE: 1917700 -11188.8 325.676 73.2756 325.676 -11390 198.938 58.4118 194.655 -13152.6 GPRESSURE: 1917700 931.545 254.154 101.846 329.653 628.096 308.619 -9.97981 331.255 -777.103 PRESSAVG: 1917700 561.224 29.2346 -18.7798 29.2346 512.757 -7.34072 -32.8787 -11.3332 -1092.72 GPRESSAVG: 1917700 572.452 36.1841 -11.7311 29.9204 508.376 -17.9013 -28.1774 -2.61916 -1089.45 ENERGY: 1917700 6355.0641 12183.2401 5025.2447 269.4004 -113401.3433 1281.8324 0.7850 0.0000 35226.9303 -53058.8463 308.6365 -88285.7766 -52875.9617 309.0185 -11910.4576 260.8459 455179.5682 -6.2471 -2.8746 SMD 1917800 -23.4716 -2.88584 -14.8576 0 -0 73.4806 PRESSURE: 1917800 -11280.5 -79.6086 -229.268 -79.6086 -11763.6 171.857 -243.383 172.855 -13432.2 GPRESSURE: 1917800 556.774 34.5187 -40.3033 73.7725 469.582 118.093 -57.748 120.014 -1166.49 PRESSAVG: 1917800 592.727 -14.8595 33.214 -14.8595 482.325 2.15599 18.1049 0.0463773 -1071.51 GPRESSAVG: 1917800 584.983 -18.9472 35.2075 -18.6897 490.451 4.93623 17.1479 -8.24974 -1076.98 ENERGY: 1917800 6403.3862 12138.1444 5061.8905 248.0889 -113081.9799 1095.3121 1.5305 0.0000 35050.1800 -53083.4472 307.0879 -88133.6272 -52895.9273 308.0350 -12158.7376 -46.7107 456304.5453 1.1809 -0.5164 SMD 1917900 -23.3792 -2.84732 -15.1198 0 -0 91.6298 PRESSURE: 1917900 -11225.9 277.107 45.9269 277.107 -11598 137.843 37.5523 132.038 -12957.5 GPRESSURE: 1917900 889.511 -56.82 -33.9321 37.0846 664.898 58.612 -48.4408 100.047 -723.817 PRESSAVG: 1917900 641.651 5.88145 26.5348 5.88145 413.088 164.748 17.74 163.593 -1104.23 GPRESSAVG: 1917900 649.169 13.1001 24.1452 7.5944 413.794 166.078 7.36897 170.605 -1106.23 ENERGY: 1917900 6469.1578 12136.8465 5048.9116 249.2134 -113418.2498 1409.8857 2.3223 0.0000 35008.6179 -53093.2946 306.7237 -88101.9125 -52902.2127 307.1249 -11927.1236 276.8640 456287.4250 -16.4979 -14.4238 SMD 1918000 -23.3305 -2.8627 -15.2723 0 -0 102.154 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1918000 -10833.7 -394.57 -43.644 -394.57 -11015.5 364.37 -62.7804 355.869 -12914.9 GPRESSURE: 1918000 1041.98 -182.292 43.6433 -272.223 1090.66 170.163 69.5951 49.2853 -960.498 PRESSAVG: 1918000 738.574 -17.5426 -64.7393 -17.5426 474.145 68.4586 -78.7147 60.5912 -1115.58 GPRESSAVG: 1918000 732.437 -25.6248 -53.6428 -14.8607 468.055 66.094 -77.7534 68.1512 -1111.18 TIMING: 1918000 CPU: 44643.8, 0.0233815/step Wall: 44643.8, 0.0233815/step, 26.5121 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1918000 6320.1052 12282.8111 5061.5889 252.9142 -113116.5287 1137.2009 1.7488 0.0000 35046.7425 -53013.4170 307.0578 -88060.1595 -52827.7732 307.9453 -11588.0360 390.7149 456166.5859 32.3815 29.7705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1918000 WRITING COORDINATES TO DCD FILE AT STEP 1918000 WRITING COORDINATES TO RESTART FILE AT STEP 1918000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1918000 FINISHED WRITING RESTART VELOCITIES SMD 1918100 -23.3042 -2.87302 -15.4031 0 -0 111.174 PRESSURE: 1918100 -12545.6 -156.792 257.009 -156.792 -12052.9 238.545 248.989 241.381 -13417.7 GPRESSURE: 1918100 -80.4793 -6.25791 159.934 -59.8955 174.632 179.27 29.5432 -11.9387 -1506.34 PRESSAVG: 1918100 666.708 -67.0045 51.9609 -67.0045 371.548 62.719 38.6108 61.9291 -1074.99 GPRESSAVG: 1918100 663.491 -63.3899 40.1883 -73.6702 374.439 64.7245 44.4442 49.3267 -1076.2 ENERGY: 1918100 6542.0922 12282.5317 5063.2735 244.4708 -113347.9604 1016.3684 0.6006 0.0000 35225.5536 -52973.0696 308.6244 -88198.6232 -52791.2789 308.4409 -12672.0699 -470.7296 456012.5417 -12.2454 -12.7568 SMD 1918200 -23.2294 -3.03097 -14.8857 0 -0 75.1568 PRESSURE: 1918200 -11680.1 -442.314 359.417 -442.314 -11851.2 -230.938 339.709 -225.894 -12888.7 GPRESSURE: 1918200 675.642 -162.915 211.699 -21.5157 530.666 -13.4939 13.9756 -195.544 -784.659 PRESSAVG: 1918200 638.2 -149.214 80.5045 -149.214 358.712 -50.3554 65.6814 -46.0438 -1013.26 GPRESSAVG: 1918200 644.157 -150.41 78.6912 -140.152 359.761 -42.5219 69.4778 -44.7488 -1015.22 ENERGY: 1918200 6468.2124 12154.9973 5073.5260 255.3469 -113405.0136 1208.3221 0.8081 0.0000 35368.9239 -52874.8768 309.8805 -88243.8007 -52692.1252 308.5118 -12140.0069 140.5495 455812.5418 -5.4494 -3.7665 SMD 1918300 -23.0119 -3.20151 -14.5073 0 -0 48.7962 PRESSURE: 1918300 -11524.5 -288.666 463.355 -288.666 -12298.4 26.736 452.312 37.1653 -12974.1 GPRESSURE: 1918300 479.275 -31.6617 202.441 -232.345 162.024 80.8961 268.89 29.7237 -1061.24 PRESSAVG: 1918300 595.98 -109.724 117.474 -109.724 317.926 48.5648 101.529 55.5925 -911.907 GPRESSAVG: 1918300 597.815 -115.679 127.984 -104.189 310.643 43.1958 93.8804 63.5351 -916.982 ENERGY: 1918300 6321.5896 12169.9153 5103.8069 252.6142 -112971.6956 950.2781 1.1098 0.0000 35263.8731 -52908.5085 308.9601 -88172.3816 -52711.3420 308.9991 -12265.6761 -139.9788 456413.3303 0.6662 -2.8413 SMD 1918400 -23.4919 -2.77385 -14.1477 0 -0 23.7395 PRESSURE: 1918400 -11995.6 227.592 -12.5085 227.592 -11870.4 -37.0772 -19.9842 -37.4922 -13532.3 GPRESSURE: 1918400 -80.6445 71.9132 219.322 -14.3291 95.7396 -77.7631 52.7898 41.5437 -1418.96 PRESSAVG: 1918400 719.162 -91.2943 101.366 -91.2943 344.943 18.8525 92.872 22.219 -993.482 GPRESSAVG: 1918400 719.584 -89.8939 107.557 -102.04 348.483 22.4419 100.484 15.7054 -990.176 ENERGY: 1918400 6521.5206 12292.1385 5078.6582 249.2387 -113121.2138 1024.5149 0.5704 0.0000 35086.5407 -52868.0317 307.4064 -87954.5724 -52683.3493 308.8183 -12466.0840 -467.9548 456949.8962 23.5410 25.9636 SMD 1918500 -23.9176 -2.74479 -14.2097 0 -0 27.98 PRESSURE: 1918500 -11399.7 -1.41296 218.825 -1.41296 -12352.8 -117.167 212.525 -128.726 -13531.8 GPRESSURE: 1918500 616.807 -178.873 269.963 -23.383 -39.2639 -218.319 139.854 -45.4876 -1354.11 PRESSAVG: 1918500 669.11 -14.7018 199.647 -14.7018 347.397 128.45 191.749 120.804 -1142.15 GPRESSAVG: 1918500 666.699 -7.13834 192.475 -18.4163 350.627 123.416 189.325 129.424 -1135.2 ENERGY: 1918500 6570.1196 12364.5775 5063.2390 256.5003 -113397.0467 1136.6733 0.6093 0.0000 35132.8138 -52872.5139 307.8119 -88005.3277 -52692.1406 309.5982 -12428.0802 -258.8552 456273.3906 -41.8801 -39.2911 SMD 1918600 -23.643 -2.98853 -14.4748 0 -0 46.33 PRESSURE: 1918600 -11068.1 -5.07258 370.859 -5.07258 -10980.7 15.0483 358.448 -1.01648 -13207.8 GPRESSURE: 1918600 1438.03 112.714 233.114 -33.346 875.757 75.8564 116.233 67.447 -724.13 PRESSAVG: 1918600 782.511 -66.2171 31.9996 -66.2171 320.365 56.0748 23.7494 41.1767 -1174.98 GPRESSAVG: 1918600 786.602 -58.8059 22.5807 -56.1204 318.842 56.8555 24.2905 30.3184 -1171.83 ENERGY: 1918600 6491.6204 12267.9409 5030.3134 247.8240 -113445.1596 1279.2398 1.0971 0.0000 35199.9774 -52927.1467 308.4003 -88127.1240 -52746.3005 309.9063 -11752.1829 529.8850 456061.8481 -24.0338 -22.1283 SMD 1918700 -23.2917 -3.19623 -14.5414 0 -0 50.8899 PRESSURE: 1918700 -11181.6 146.641 101.582 146.641 -11844.1 -260.498 98.9383 -274.707 -12975.3 GPRESSURE: 1918700 961.558 157.474 -220.075 173.01 235.588 -241.442 -63.3297 -143.558 -927.848 PRESSAVG: 1918700 663.484 -2.79268 96.7205 -2.79268 417.846 0.662504 90.1022 -16.3833 -1082.73 GPRESSAVG: 1918700 660.83 -0.145282 106.342 -3.41044 408.144 -2.53951 73.4481 -3.01371 -1085.63 ENERGY: 1918700 6414.6412 12368.1112 5019.0660 242.4713 -113381.0667 1190.4256 1.2560 0.0000 35152.4901 -52992.6052 307.9843 -88145.0953 -52802.7319 309.1821 -12000.3448 89.7660 455295.9719 -0.4672 -5.5514 SMD 1918800 -22.8432 -3.09591 -14.2122 0 -0 27.9453 PRESSURE: 1918800 -11819.6 406.874 -13.0053 406.874 -11656.9 -8.33811 -19.9718 -23.9016 -13138 GPRESSURE: 1918800 599.038 318.904 -151.801 156.286 566.581 -11.01 80.8831 96.234 -1216.52 PRESSAVG: 1918800 718.796 21.4853 28.2252 21.4853 356.719 14.3552 25.5059 -3.38202 -1071.86 GPRESSAVG: 1918800 717.061 4.95701 29.588 16.0729 368.875 18.9447 39.2261 -7.53858 -1080.47 ENERGY: 1918800 6468.0352 12162.5539 5070.2915 238.8855 -113190.3350 1003.7035 1.1016 0.0000 35245.7061 -53000.0576 308.8010 -88245.7637 -52818.4601 309.8515 -12204.8463 -16.9676 456063.0692 1.2199 1.8226 SMD 1918900 -22.7794 -2.83526 -14.0205 0 -0 14.5547 PRESSURE: 1918900 -12028.6 64.0823 77.6281 64.0823 -11497.3 68.6177 79.1472 53.5105 -13421.8 GPRESSURE: 1918900 339.385 101.349 -66.516 -28.6762 434.206 105.336 -209.508 -33.4649 -1439.29 PRESSAVG: 1918900 690.444 69.2453 123.505 69.2453 455.14 3.52183 119.689 -9.89407 -1180.59 GPRESSAVG: 1918900 692.318 76.6443 120.993 77.3313 440.855 4.17906 114.385 -17.8702 -1180.55 ENERGY: 1918900 6384.0369 12393.5237 5054.0586 250.2935 -113250.3675 938.4807 1.1340 0.0000 35201.4805 -53027.3596 308.4135 -88228.8401 -52843.4587 309.5378 -12315.8975 -221.8987 456406.5234 -11.6703 -15.7910 SMD 1919000 -22.9208 -3.20845 -13.9678 0 -0 10.8255 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1919000 -11671 -206.998 -130.679 -206.998 -12517 31.2035 -133.896 20.1895 -13923.6 GPRESSURE: 1919000 577.882 -374.209 -74.8118 -54.2175 -293.912 42.5146 -126.318 -126.995 -1550.98 PRESSAVG: 1919000 743.733 -52.1325 3.28603 -52.1325 377.089 14.0439 3.0808 4.48596 -1094.42 GPRESSAVG: 1919000 738.14 -53.1058 10.8401 -54.8965 388.095 10.0149 9.43627 5.2547 -1090.15 TIMING: 1919000 CPU: 44667, 0.0231858/step Wall: 44667, 0.0231858/step, 26.2837 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1919000 6406.9382 12264.9721 5025.2273 244.6125 -113099.3412 899.2362 1.0106 0.0000 35236.2227 -53021.1216 308.7179 -88257.3443 -52835.1819 310.0920 -12703.8785 -422.3379 456488.4238 8.8016 12.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1919000 WRITING COORDINATES TO DCD FILE AT STEP 1919000 WRITING COORDINATES TO RESTART FILE AT STEP 1919000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1919000 FINISHED WRITING RESTART VELOCITIES SMD 1919100 -22.963 -3.42033 -14.0625 0 -0 17.3381 PRESSURE: 1919100 -11216.1 -141.572 -136.209 -141.572 -11556.5 18.7237 -160.996 6.6332 -12927.9 GPRESSURE: 1919100 1248.05 -82.3071 -199.329 -148.486 430.978 -67.5191 -208.018 -21.1144 -797.871 PRESSAVG: 1919100 788.628 -11.3226 79.7372 -11.3226 270.976 11.0289 65.0212 -2.52654 -1055.7 GPRESSAVG: 1919100 784.004 -9.23585 74.0103 -15.3423 269.753 7.58597 57.3189 6.78681 -1052.86 ENERGY: 1919100 6418.3235 12336.2023 5086.8560 249.4952 -113143.8680 1082.4668 3.4445 0.0000 35041.7097 -52925.3700 307.0137 -87967.0797 -52739.4700 308.5632 -11900.1519 293.7179 455076.5334 1.3024 0.2976 SMD 1919200 -22.82 -3.56009 -13.9686 0 -0 10.7444 PRESSURE: 1919200 -11980.4 -27.3504 85.3642 -27.3504 -11602.6 127.83 81.3716 113.964 -13550.4 GPRESSURE: 1919200 440.489 -110.862 -115.851 32.2216 409.514 131.384 111.481 39.7499 -1184.6 PRESSAVG: 1919200 743.289 -53.3321 15.4585 -53.3321 372.086 -43.9039 -0.254334 -56.7059 -1254.78 GPRESSAVG: 1919200 746.917 -59.0329 5.84524 -49.8853 376.905 -38.9932 14.3131 -58.467 -1259.84 ENERGY: 1919200 6421.1180 12242.5686 5006.1279 258.5585 -113112.7828 925.9270 2.3320 0.0000 35356.2394 -52899.9114 309.7694 -88256.1508 -52719.7833 309.1565 -12377.8251 -111.5336 455034.0034 -46.4670 -45.3397 SMD 1919300 -23.2182 -3.63185 -14.0592 0 -0 16.9696 PRESSURE: 1919300 -11067.5 241.741 234.975 241.741 -11435.8 -20.6866 222.396 -28.7634 -13015.2 GPRESSURE: 1919300 848.646 197.836 153.876 97.6507 533.855 -5.21271 29.5925 72.2974 -777.473 PRESSAVG: 1919300 811.537 -21.0342 42.9528 -21.0342 447.715 0.265584 32.7326 -8.29658 -1183.05 GPRESSAVG: 1919300 810.765 -29.3883 50.7129 -24.5276 444.901 2.20624 15.9349 -11.4513 -1180.98 ENERGY: 1919300 6411.8212 12251.7946 5065.1220 228.6859 -113155.1260 1119.4392 2.2931 0.0000 35146.5051 -52929.4648 307.9318 -88075.9700 -52742.8291 308.9709 -11839.4986 201.6760 454911.0284 25.3993 24.8942 SMD 1919400 -23.7714 -3.49659 -13.885 0 -0 4.79496 PRESSURE: 1919400 -11521.1 -380.18 32.8625 -380.18 -11473.2 -72.3894 10.5834 -85.9257 -13463.5 GPRESSURE: 1919400 392.944 -354.631 -281.778 -332.488 349.165 53.0555 113.361 -85.7617 -1422.83 PRESSAVG: 1919400 713.435 37.6153 51.0783 37.6153 329.089 -38.35 33.2236 -50.1962 -994.574 GPRESSAVG: 1919400 714.727 46.1175 44.2769 42.0437 325.313 -39.3013 44.0021 -44.766 -993.792 ENERGY: 1919400 6354.4293 12131.8321 5066.1569 248.1905 -113205.2049 1092.4626 4.8506 0.0000 35414.3861 -52892.8969 310.2788 -88307.2830 -52704.7485 309.5413 -12152.5742 -226.9082 455510.5666 15.9834 15.4158 SMD 1919500 -24.2286 -3.64892 -13.9377 0 -0 8.38851 PRESSURE: 1919500 -10713.5 -73.2705 -574.004 -73.2705 -11484.3 -121.143 -592.865 -126.825 -12991.2 GPRESSURE: 1919500 1192.22 -9.43985 -378.749 -72.4727 343.703 -261.406 -299.678 -2.37756 -851.398 PRESSAVG: 1919500 752.6 -148.837 -36.7 -148.837 404.955 -60.6675 -55.4388 -71.3799 -1155.97 GPRESSAVG: 1919500 749.394 -151.459 -28.1948 -148.346 414.008 -59.7355 -51.5741 -71.4727 -1154.13 ENERGY: 1919500 6424.7878 12223.6055 5034.5488 246.0265 -113188.7613 1133.5374 4.5196 0.0000 35232.4236 -52889.3122 308.6846 -88121.7358 -52707.8266 309.6614 -11729.6635 228.1763 455524.2516 0.5300 3.0908 SMD 1919600 -24.0163 -3.57113 -14.5821 0 -0 53.0898 PRESSURE: 1919600 -11808.5 -261.839 -380.214 -261.839 -11624.4 101.583 -398.528 104.605 -13871.6 GPRESSURE: 1919600 417.07 -140.82 -86.786 -27.3387 466.792 150.045 -357.094 158.346 -1463 PRESSAVG: 1919600 714.936 -40.0621 -22.1671 -40.0621 383.57 -46.5034 -39.9981 -46.4623 -1133.06 GPRESSAVG: 1919600 722.954 -26.3768 -23.0653 -46.5056 383.157 -50.8376 -47.4568 -61.408 -1128.84 ENERGY: 1919600 6381.7126 12215.9996 5060.2896 241.5764 -112818.7009 716.2068 3.0343 0.0000 35254.3138 -52945.5679 308.8764 -88199.8816 -52761.8187 309.8135 -12434.8498 -193.0457 455637.2189 -11.5181 -7.5777 SMD 1919700 -23.1873 -3.2709 -15.0692 0 -0 86.8647 PRESSURE: 1919700 -11176.2 -71.909 -262.377 -71.909 -12071.5 74.1266 -282.467 70.2679 -13309.1 GPRESSURE: 1919700 743.995 -41.7686 -182.203 -0.782072 404.259 -66.9782 -276.912 27.8866 -1056.14 PRESSAVG: 1919700 652.591 9.22161 -119.09 9.22161 398.556 67.5957 -134.213 66.4905 -1162.47 GPRESSAVG: 1919700 660.944 0.0768107 -121.445 10.0041 396.574 58.0258 -130.077 73.3149 -1169.02 ENERGY: 1919700 6366.8462 12260.3823 5132.0193 254.8043 -113297.3191 1238.9126 1.9545 0.0000 35229.4764 -52812.9234 308.6588 -88042.3998 -52628.2497 309.7732 -12185.6008 30.7034 454870.3208 -37.1078 -37.1688 SMD 1919800 -22.568 -2.97186 -15.133 0 -0 91.224 PRESSURE: 1919800 -11255.7 -182.945 69.7391 -182.945 -11278.1 188.231 51.5598 187.495 -13445.9 GPRESSURE: 1919800 977.604 -237.092 228.446 -8.86462 1140.25 107.816 17.4379 152.226 -1013.77 PRESSAVG: 1919800 734.089 -102.302 -33.985 -102.302 528.12 18.1619 -56.5142 17.3833 -1228.24 GPRESSAVG: 1919800 722.961 -107.349 -27.9192 -91.5936 520.209 28.4289 -53.4839 23.9596 -1228.34 ENERGY: 1919800 6335.7538 12291.1259 5099.3071 253.5964 -113193.7600 1190.8367 1.8706 0.0000 35235.9745 -52785.2949 308.7157 -88021.2694 -52595.5233 309.6761 -11993.2156 368.0255 455210.4026 11.3228 4.9450 SMD 1919900 -23.1601 -2.81263 -14.8502 0 -0 71.5085 PRESSURE: 1919900 -12381.2 -388.197 -47.3909 -388.197 -12128.2 176.929 -52.0576 173.839 -13329.1 GPRESSURE: 1919900 137.633 -123.11 69.9721 -88.6661 68.9149 250.17 -101.788 338.168 -1126.47 PRESSAVG: 1919900 681.875 -93.7503 85.3718 -93.7503 506.893 54.4344 72.2916 53.739 -1111.17 GPRESSAVG: 1919900 678.022 -86.2671 82.1745 -105.494 513.275 48.2097 68.8376 56.1114 -1110.13 ENERGY: 1919900 6511.2746 12217.1448 5029.5413 256.0972 -113045.3443 1057.3200 1.6131 0.0000 35226.9926 -52745.3607 308.6370 -87972.3533 -52560.2758 310.2063 -12612.8096 -306.6412 456294.3857 25.8665 27.0560 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1920000 -23.9374 -3.06117 -14.4288 0 -0 42.1624 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1920000 -10791.8 0.495976 166.691 0.495976 -10710.8 263.061 166.76 264.957 -12918.1 GPRESSURE: 1920000 1216.27 200.09 9.95 12.6882 1010.3 161.94 176.806 236.733 -688.444 PRESSAVG: 1920000 647.475 -37.7766 -7.99537 -37.7766 577.664 162.514 -9.41263 163.084 -1191.07 GPRESSAVG: 1920000 652.371 -44.7597 -14.5161 -34.4688 563.943 165.064 -21.7816 151.274 -1191.32 TIMING: 1920000 CPU: 44690.2, 0.0232516/step Wall: 44690.2, 0.0232516/step, 26.3518 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920000 6457.3548 12207.7071 5002.2005 249.7347 -113285.4451 1371.7202 3.2082 0.0000 35286.1661 -52707.3535 309.1554 -87993.5196 -52523.5697 310.2640 -11473.5593 512.7055 455885.0862 11.3577 8.3307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1920000 WRITING COORDINATES TO DCD FILE AT STEP 1920000 WRITING COORDINATES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART VELOCITIES SMD 1920100 -24.0214 -3.53271 -13.9308 0 -0 7.48845 PRESSURE: 1920100 -11617.9 136.215 -119.239 136.215 -11456.6 385.778 -127.826 379.758 -13201.3 GPRESSURE: 1920100 361.82 167.914 2.31748 124.058 398.562 342.953 -61.9032 240.335 -1146.67 PRESSAVG: 1920100 698.83 -29.6589 51.2403 -29.6589 523.532 146.435 49.8293 147.19 -1299.72 GPRESSAVG: 1920100 689.304 -29.6155 58.6536 -18.9348 535.056 141.216 55.6757 146.232 -1297.22 ENERGY: 1920100 6375.6706 12228.5124 5082.1429 265.4215 -113277.0508 1221.6247 3.4927 0.0000 35258.5019 -52841.6842 308.9131 -88100.1861 -52652.5733 310.0471 -12091.9123 -128.7629 455420.6760 -25.7852 -24.2862 SMD 1920200 -24.1582 -3.97653 -13.4219 0 0 -27.9391 PRESSURE: 1920200 -11637.4 242.752 203.672 242.752 -11232.3 286.25 197.354 274.478 -13829.1 GPRESSURE: 1920200 626.206 197.214 -1.73979 238.853 267.002 91.0275 520.916 202.889 -1653.25 PRESSAVG: 1920200 740.435 48.2204 54.2846 48.2204 507.864 93.3516 45.2457 82.3887 -1193.89 GPRESSAVG: 1920200 749.846 52.0618 54.8709 33.4408 500.353 106.29 52.1765 81.1066 -1188.51 ENERGY: 1920200 6457.8541 12167.2528 5065.4702 249.7469 -113206.3509 1105.2959 2.8125 0.0000 35389.9814 -52767.9370 310.0650 -88157.9184 -52582.3224 309.4014 -12232.9066 -253.3458 455625.6957 18.1350 20.5618 LDB: ============= START OF LOAD BALANCING ============== 44739.3 LDB: ============== END OF LOAD BALANCING =============== 44739.3 SMD 1920300 -23.819 -3.69286 -13.405 0 0 -29.1793 PRESSURE: 1920300 -11743.7 369.176 22.7216 369.176 -11434.6 137.84 13.3031 132.645 -12822 GPRESSURE: 1920300 640.218 147.731 62.4274 210.343 355.365 35.9196 299.081 -66.8377 -858.733 PRESSAVG: 1920300 725.639 45.1624 78.8177 45.1624 458.179 -22.4962 68.9069 -27.3936 -1209.29 GPRESSAVG: 1920300 732.102 44.4601 72.757 42.9945 462.609 -28.0402 70.8697 -12.9176 -1219.03 ENERGY: 1920300 6439.7673 12101.7232 5061.6253 247.3062 -113195.3744 1246.4294 1.5140 0.0000 35296.4624 -52800.5467 309.2457 -88097.0091 -52622.1568 309.3844 -12000.1088 45.6164 455781.9983 -8.4913 -8.1060 LDB: ============= START OF LOAD BALANCING ============== 44741.6 LDB: TIME 44741.6 LOAD: AVG 1.53792 MAX 1.58657 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25498 LDB: TIME 44741.6 LOAD: AVG 1.53792 MAX 1.58657 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25498 LDB: ============== END OF LOAD BALANCING =============== 44741.6 SMD 1920400 -23.5308 -3.20578 -14.0125 0 -0 12.9549 PRESSURE: 1920400 -11295.6 -43.0289 24.718 -43.0289 -11561.5 419.409 16.0908 417.555 -12894.9 GPRESSURE: 1920400 1169.62 -26.6168 -0.251065 33.1072 647.548 255.804 89.3371 334.794 -617.637 PRESSAVG: 1920400 762.567 -9.97323 12.0369 -9.97323 499.128 24.3718 2.67956 19.2712 -1232.62 GPRESSAVG: 1920400 745.255 -11.9059 8.26411 6.04931 507.126 21.2172 -1.45127 16.9766 -1224.89 ENERGY: 1920400 6424.3805 12319.4012 5035.7337 250.8260 -113280.7333 1222.5205 1.3645 0.0000 35276.0969 -52750.4100 309.0672 -88026.5069 -52562.9574 309.9279 -11917.3230 399.8423 454028.6473 9.6920 9.1627 SMD 1920500 -23.1195 -3.1233 -14.2785 0 -0 31.3713 PRESSURE: 1920500 -11807.9 -105.69 35.3523 -105.69 -11712.1 -114.703 27.6097 -109.195 -13796.9 GPRESSURE: 1920500 558.071 126.148 158.539 -188.69 259.896 58.3761 73.8731 -10.7751 -1577.32 PRESSAVG: 1920500 682.027 42.2931 -14.0365 42.2931 562.217 56.7032 -22.5346 55.513 -1215.89 GPRESSAVG: 1920500 688.084 45.6366 -9.9176 40.0808 559.675 56.9156 -25.3042 52.229 -1217.37 ENERGY: 1920500 6480.8722 12212.6105 5075.8413 252.1543 -113187.4825 1006.8001 2.2186 0.0000 35407.8432 -52749.1423 310.2215 -88156.9855 -52564.6658 310.7114 -12438.9408 -253.1172 454333.2669 9.4520 10.1301 SMD 1920600 -22.9596 -2.9501 -14.323 0 -0 34.3916 PRESSURE: 1920600 -11465.6 -116.47 -267.444 -116.47 -11890.2 242.437 -274.69 244.407 -13536.7 GPRESSURE: 1920600 709.448 -14.5687 -317.581 -290.602 467.424 92.2144 47.6429 231.224 -1182.25 PRESSAVG: 1920600 618.8 57.0986 -30.6401 57.0986 496.768 15.682 -40.2592 19.5887 -1086.31 GPRESSAVG: 1920600 619.706 49.1734 -25.5949 48.949 499.974 20.4461 -40.6033 17.7452 -1092.41 ENERGY: 1920600 6447.0652 12301.7535 5073.2033 241.5498 -113142.5851 918.2121 2.1349 0.0000 35357.0594 -52801.6068 309.7766 -88158.6662 -52615.7967 311.0159 -12297.4982 -1.7918 455038.9320 9.7518 9.0904 SMD 1920700 -23.1268 -3.05281 -14.5025 0 -0 46.7939 PRESSURE: 1920700 -12607.8 -266.224 12.0573 -266.224 -12074.2 110.587 10.8887 112.022 -13565.4 GPRESSURE: 1920700 217.823 -105.812 -47.5235 -107.938 569.755 86.6066 168.845 -187.11 -1159.02 PRESSAVG: 1920700 616.016 -20.0727 106.891 -20.0727 554.537 47.3081 101.626 47.6621 -1109.46 GPRESSAVG: 1920700 623.673 -11.9917 100.743 -17.9114 559.595 41.2049 101.143 44.2604 -1111.48 ENERGY: 1920700 6529.9342 12276.8040 5086.2820 232.9869 -113221.9827 1142.5447 1.8799 0.0000 35244.4990 -52707.0520 308.7904 -87951.5510 -52519.1837 310.4220 -12749.1143 -123.8128 453921.8514 20.3654 23.9293 SMD 1920800 -23.2817 -3.37584 -14.5937 0 -0 53.0628 PRESSURE: 1920800 -11634.7 -77.6413 297.241 -77.6413 -11601.3 -27.4068 302.601 -24.3283 -14047 GPRESSURE: 1920800 554.505 -67.642 118.691 7.79576 475.687 98.2866 282.043 -298.79 -1667.73 PRESSAVG: 1920800 692.981 17.8118 1.90197 17.8118 535.645 -18.2416 5.92618 -18.1792 -1269.34 GPRESSAVG: 1920800 683.587 6.13703 9.81547 15.7651 514.236 -15.9298 1.6502 -17.2058 -1260.81 ENERGY: 1920800 6452.4430 12287.6484 5063.3677 245.0292 -113066.6274 1048.4233 2.4915 0.0000 35302.7492 -52664.4750 309.3007 -87967.2242 -52471.9765 310.1687 -12427.6280 -212.5113 455192.3348 -13.5705 -20.9945 SMD 1920900 -22.8822 -3.36151 -14.44 0 -0 42.3109 PRESSURE: 1920900 -11195 -277.248 602.322 -277.248 -11813.8 223.142 596.363 223.124 -13001.4 GPRESSURE: 1920900 895.759 -30.748 330.709 -195.292 308.471 309.327 378.452 -10.7812 -1067.4 PRESSAVG: 1920900 741.696 -61.9797 125.321 -61.9797 412.549 50.6405 124.924 51.0473 -1106.02 GPRESSAVG: 1920900 736.902 -48.8826 127.384 -68.6882 413.641 56.5704 122.126 53.764 -1113.28 ENERGY: 1920900 6410.0060 12234.4349 5080.5324 246.5577 -113104.9410 1140.4742 1.8548 0.0000 35330.2614 -52660.8195 309.5418 -87991.0810 -52472.5437 309.3854 -12003.4137 45.6110 455572.5447 16.0750 12.4212 SMD 1921000 -22.9879 -3.29275 -14.3329 0 -0 34.8014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1921000 -11598.4 -166.304 423.825 -166.304 -11592.1 -27.4897 421.604 -30.0131 -13300.8 GPRESSURE: 1921000 665.383 -144.122 182.555 -101.676 489.978 130.29 407.522 -55.8193 -1328.24 PRESSAVG: 1921000 690.079 -13.9047 243.623 -13.9047 435.805 10.5115 238.358 9.68473 -1177.24 GPRESSAVG: 1921000 695.504 -14.9209 241.007 -11.5779 445.726 15.3362 240.402 9.56038 -1183.46 TIMING: 1921000 CPU: 44713.5, 0.0232844/step Wall: 44713.5, 0.0232844/step, 26.3825 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1921000 6387.5038 12220.6087 5045.0807 266.8240 -113295.3551 1243.3868 0.9004 0.0000 35465.3599 -52665.6909 310.7254 -88131.0508 -52480.3364 310.3898 -12163.7553 -57.6266 455333.6101 -17.1175 -14.0755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1921000 WRITING COORDINATES TO DCD FILE AT STEP 1921000 WRITING COORDINATES TO RESTART FILE AT STEP 1921000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1921000 FINISHED WRITING RESTART VELOCITIES SMD 1921100 -23.6406 -3.39008 -14.4697 0 -0 44.24 PRESSURE: 1921100 -10918.3 -185.447 -48.0492 -185.447 -11396.4 -241.181 -51.6878 -246.299 -13196 GPRESSURE: 1921100 897.022 30.7171 -77.8451 62.9253 181.263 -96.2263 -116.397 -143.468 -1230.49 PRESSAVG: 1921100 761.5 37.8739 116.342 37.8739 562.461 -86.9363 111.745 -90.8698 -1221.69 GPRESSAVG: 1921100 764.13 40.8292 117.462 46.5862 559.507 -95.0986 117.273 -88.486 -1209.87 ENERGY: 1921100 6446.0062 12283.7746 5037.1861 250.8321 -113082.7209 1051.9597 2.6189 0.0000 35271.9819 -52738.3615 309.0312 -88010.3434 -52555.7901 310.7104 -11836.9201 -50.7340 456105.0587 34.0902 37.9228 SMD 1921200 -23.7114 -3.87 -14.1442 0 -0 21.5498 PRESSURE: 1921200 -11664.1 -241.7 -89.3899 -241.7 -11328.6 -227.584 -87.0531 -240.904 -13879.9 GPRESSURE: 1921200 690.415 -187.138 -62.3575 -215.987 593.301 -119.479 68.7935 -105.399 -1436.38 PRESSAVG: 1921200 673.527 -97.6876 41.769 -97.6876 498.125 -7.15048 44.8418 -17.878 -1197.08 GPRESSAVG: 1921200 674.85 -98.4954 31.8405 -94.7949 496.184 3.5235 54.9876 -12.4424 -1203.43 ENERGY: 1921200 6363.4894 12265.1598 5007.0406 260.4097 -113338.6869 1209.2897 2.3053 0.0000 35554.9590 -52676.0333 311.5104 -88230.9924 -52492.3925 310.5719 -12290.8882 -50.8881 455854.0345 -8.4766 -10.7999 SMD 1921300 -23.9726 -4.29577 -13.7761 0 0 -4.09071 PRESSURE: 1921300 -11726.9 -216.061 327.124 -216.061 -11698.2 11.8486 330.127 -1.0507 -13528.7 GPRESSURE: 1921300 520.13 -150.277 311.778 -147.674 122.48 109.611 311.272 159.266 -1171.1 PRESSAVG: 1921300 749.801 -54.3195 79.4121 -54.3195 445.85 -3.4087 79.8489 -14.3647 -1203.82 GPRESSAVG: 1921300 749.815 -52.5365 84.4193 -52.0857 459.486 -4.22672 73.9217 -19.6865 -1203.17 ENERGY: 1921300 6337.3665 12325.8385 5071.4405 257.3945 -112956.0795 995.8616 3.0434 0.0000 35307.8013 -52657.3330 309.3450 -87965.1344 -52468.8910 310.8439 -12317.9588 -176.1615 455170.7333 -2.7220 2.0443 SMD 1921400 -23.8296 -4.16708 -13.6752 0 0 -11.1734 PRESSURE: 1921400 -11257.8 153.853 184.645 153.853 -11500.3 14.1936 186.702 -3.39664 -13407.4 GPRESSURE: 1921400 1156.36 -15.1484 109.782 274.147 507.502 -89.5142 254.776 171.599 -1088.95 PRESSAVG: 1921400 760.286 9.10218 119.419 9.10218 431.226 53.9141 119.003 39.5537 -1181.04 GPRESSAVG: 1921400 755.634 10.8048 120.115 -1.76082 426.037 54.5498 115.849 38.1981 -1171.9 ENERGY: 1921400 6392.9964 12285.7345 5073.7202 256.9126 -113146.1166 1111.7724 3.2656 0.0000 35384.2362 -52637.4788 310.0147 -88021.7149 -52456.4833 310.6757 -12055.1684 191.6382 454472.4705 3.4907 3.2582 SMD 1921500 -23.5683 -3.78767 -14.3093 0 -0 32.8164 PRESSURE: 1921500 -11619.9 189.988 16.8558 189.988 -11333.3 -58.0161 25.7026 -76.6736 -13453.6 GPRESSURE: 1921500 600.628 178.476 34.9624 104.264 799.443 94.7171 79.6677 11.0901 -1240.62 PRESSAVG: 1921500 707.589 5.86429 8.35393 5.86429 508.076 2.72874 17.0668 -15.7921 -1181.37 GPRESSAVG: 1921500 719.474 -0.960524 9.20512 4.95863 501.153 -5.24722 26.0091 -16.3788 -1188.51 ENERGY: 1921500 6392.4566 12362.7457 5045.9543 260.5736 -113153.0869 1118.0489 3.9675 0.0000 35380.7888 -52588.5514 309.9845 -87969.3402 -52401.4902 310.3109 -12135.5894 53.1489 454189.0184 11.4305 10.7070 SMD 1921600 -23.9402 -3.28358 -15.0533 0 -0 84.4375 PRESSURE: 1921600 -10788.8 130.368 332.879 130.368 -11428.9 -371.898 338.314 -388.339 -13033.4 GPRESSURE: 1921600 1270.87 139.733 228.675 143.637 798.924 -245.612 216.355 -196.496 -944.639 PRESSAVG: 1921600 624.146 73.6714 80.2688 73.6714 585.256 -48.5511 90.4066 -67.9965 -1341.79 GPRESSAVG: 1921600 615.434 79.5407 79.3076 78.3454 583.406 -49.3233 90.0546 -56.5526 -1338.09 ENERGY: 1921600 6361.7796 12243.9612 5081.3832 247.9366 -113156.7354 1169.4413 2.8535 0.0000 35479.8859 -52569.4940 310.8527 -88049.3800 -52384.0061 310.8848 -11750.3641 375.0516 453720.8043 -44.1296 -46.4173 SMD 1921700 -24.061 -3.03643 -15.6937 0 -0 128.863 PRESSURE: 1921700 -11715.6 111.121 -2.00395 111.121 -11857.3 -134.767 2.13691 -155.165 -13612.6 GPRESSURE: 1921700 708.278 109.295 -12.2272 119.058 227.377 -180.471 22.1423 -134.295 -1473.04 PRESSAVG: 1921700 787.821 60.2552 84.8531 60.2552 515.554 -45.5286 91.529 -65.5754 -1292.57 GPRESSAVG: 1921700 793.856 52.8036 82.7754 62.2711 513.969 -37.8811 78.2666 -77.135 -1300 ENERGY: 1921700 6468.5412 12162.9803 5060.5141 254.7448 -112824.5191 878.1968 2.1067 0.0000 35453.4296 -52544.0056 310.6209 -87997.4352 -52355.2800 310.9453 -12395.1481 -179.1290 454580.5143 3.6016 2.6071 SMD 1921800 -23.5223 -3.21591 -15.7906 0 -0 135.529 PRESSURE: 1921800 -11046.2 -104.081 220.295 -104.081 -10618.2 64.3946 222.491 44.3751 -12975.6 GPRESSURE: 1921800 1329.76 72.1154 27.3156 -74.0905 1299.4 -43.3902 -61.5229 1.44302 -601.306 PRESSAVG: 1921800 750.261 -26.4606 60.2628 -26.4606 448.068 144.882 63.99 123.607 -1261.35 GPRESSAVG: 1921800 741.795 -18.4771 63.7448 -36.518 447.658 136.503 63.575 117.149 -1250.88 ENERGY: 1921800 6227.9644 12402.2877 5015.5132 246.8392 -113300.9585 1378.3559 1.7794 0.0000 35502.2106 -52526.0080 311.0483 -88028.2186 -52340.1893 310.9525 -11546.6533 675.9482 453303.5913 -21.0061 -20.4756 SMD 1921900 -23.4121 -3.8366 -15.2636 0 -0 98.8433 PRESSURE: 1921900 -11266.2 -26.8696 259.613 -26.8696 -10970.5 262.726 261.65 247.174 -13224.1 GPRESSURE: 1921900 1134.08 127.436 166.053 180.179 842.018 101.12 212.18 190.103 -975.096 PRESSAVG: 1921900 743.056 -18.3384 25.706 -18.3384 512.948 96.4362 26.3182 80.0343 -1223.71 GPRESSAVG: 1921900 747.115 -25.7726 24.2057 -10.4144 515.033 100.224 30.9569 85.9587 -1226 ENERGY: 1921900 6294.3505 12249.4446 5105.2732 234.7888 -112950.2989 963.0562 1.2495 0.0000 35559.2371 -52542.8989 311.5479 -88102.1361 -52351.8227 311.3903 -11820.2660 333.6679 454451.5054 10.7647 12.0480 SMD 1922000 -24.1607 -4.12258 -14.4611 0 -0 43.012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1922000 -11671.7 -32.1893 114.925 -32.1893 -11318 229.23 111.704 218.948 -13304.6 GPRESSURE: 1922000 758.741 22.8433 192.375 182.324 409.041 181.409 -48.7479 137.02 -1158.81 PRESSAVG: 1922000 693.64 -4.83181 -79.3836 -4.83181 479.958 123.435 -78.4301 110.739 -1055.44 GPRESSAVG: 1922000 691.858 -9.07562 -83.5008 -3.9685 485.773 114.047 -84.2976 108.156 -1056.58 TIMING: 1922000 CPU: 44736.8, 0.0232529/step Wall: 44736.8, 0.0232529/step, 26.3403 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1922000 6390.7349 12327.3725 4990.9620 261.2116 -112840.5146 938.3267 1.0396 0.0000 35334.4194 -52596.4479 309.5782 -87930.8673 -52409.9733 310.4165 -12098.0919 2.9908 454585.8350 39.3845 40.3496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1922000 WRITING COORDINATES TO DCD FILE AT STEP 1922000 WRITING COORDINATES TO RESTART FILE AT STEP 1922000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1922000 FINISHED WRITING RESTART VELOCITIES SMD 1922100 -24.5419 -4.29926 -13.7515 0 0 -6.36044 PRESSURE: 1922100 -11368.2 -198.207 173.085 -198.207 -11640.8 87.5055 173.509 90.3419 -13727.7 GPRESSURE: 1922100 846.104 -89.6335 38.8195 -90.3863 270.31 41.3619 5.36809 100.939 -1713.79 PRESSAVG: 1922100 662.489 17.461 108.751 17.461 609.244 114.525 105.237 110.727 -1242.65 GPRESSAVG: 1922100 674.18 22.7625 117.68 0.184464 604.33 112.647 103.717 112.749 -1246.39 ENERGY: 1922100 6452.9075 12220.2949 5059.9268 242.6780 -112698.0046 882.9110 0.9591 0.0000 35286.5205 -52551.8069 309.1585 -87838.3274 -52379.0255 310.0009 -12245.5614 -199.1244 455555.9262 9.6936 10.7060 SMD 1922200 -24.6316 -4.19118 -13.5347 0 0 -21.4931 PRESSURE: 1922200 -12072.2 -144.152 -157.314 -144.152 -12030.2 109.833 -150.921 106.312 -13806.6 GPRESSURE: 1922200 284.628 43.8459 123.78 -32.8157 357.659 135.195 100.2 204.197 -1576.08 PRESSAVG: 1922200 646.495 42.1796 10.7351 42.1796 542.627 40.6486 17.3563 39.8083 -1200.1 GPRESSAVG: 1922200 636.399 34.6788 4.34499 51.7691 542.327 41.9739 33.7094 50.8403 -1195.61 ENERGY: 1922200 6430.0118 12241.9706 5012.2771 237.2239 -112952.8254 1100.1090 1.1369 0.0000 35337.9790 -52592.1170 309.6094 -87930.0961 -52411.5050 310.1847 -12636.3287 -311.2657 455460.9615 -3.6585 -5.6286 SMD 1922300 -24.2306 -4.00029 -13.4837 0 0 -25.0996 PRESSURE: 1922300 -11921 56.0085 51.9142 56.0085 -11902.3 197.236 53.5209 184.905 -12831.5 GPRESSURE: 1922300 281.634 -37.6354 103.993 39.0461 125.214 67.381 -16.9298 132.979 -778.369 PRESSAVG: 1922300 615.567 23.1533 -65.7292 23.1533 458.134 88.0171 -61.5322 79.8666 -1035.26 GPRESSAVG: 1922300 614.774 24.4462 -59.0347 20.3532 455.322 93.7149 -74.22 80.826 -1035.4 ENERGY: 1922300 6412.0361 12363.5669 4957.8010 245.2356 -113045.9465 1110.7453 1.8668 0.0000 35231.1908 -52723.5040 308.6738 -87954.6948 -52533.9568 310.5911 -12218.2663 -123.8404 455640.4675 12.8150 11.5670 SMD 1922400 -23.9025 -3.95966 -13.8174 0 0 -1.9882 PRESSURE: 1922400 -11113.7 44.5895 -284.077 44.5895 -11364.3 163.66 -292.126 144.875 -12705.9 GPRESSURE: 1922400 1095.94 -29.809 -169.463 -1.6417 732.411 237.207 -247.772 306.658 -670.254 PRESSAVG: 1922400 580.908 34.4968 24.8462 34.4968 431.808 32.3119 24.7962 19.9127 -952.897 GPRESSAVG: 1922400 579.196 29.4493 22.4334 39.6049 434.937 32.739 30.6323 7.56926 -957.011 ENERGY: 1922400 6322.2765 12227.7084 5070.1301 253.8107 -113156.4065 1221.7711 1.8399 0.0000 35381.3065 -52677.5632 309.9890 -88058.8697 -52488.5677 309.3525 -11727.9759 386.0311 455436.3464 19.9395 19.0403 SMD 1922500 -24.0246 -3.96709 -14.6102 0 -0 53.0263 PRESSURE: 1922500 -11582.6 -108.1 3.04782 -108.1 -12143.4 -153.321 -6.47519 -171.134 -13683.3 GPRESSURE: 1922500 287.908 -44.2105 149.891 5.89271 161.478 -187.773 43.4697 -6.91797 -1498.4 PRESSAVG: 1922500 540.616 40.7671 21.9146 40.7671 466.759 122.73 15.5008 106.276 -1058.62 GPRESSAVG: 1922500 539.173 45.9932 17.9221 43.7334 465.847 132.192 10.5982 110.48 -1050.09 ENERGY: 1922500 6281.1364 12287.6732 5049.6121 242.7368 -112782.9474 800.3348 2.4924 0.0000 35458.3523 -52660.6092 310.6640 -88118.9615 -52467.2825 310.0342 -12469.7829 -349.6697 455715.1712 -17.0822 -15.0229 SMD 1922600 -23.8036 -3.90289 -14.9637 0 -0 77.5149 PRESSURE: 1922600 -11491.5 -269.518 -184.573 -269.518 -12157.1 423.043 -195.657 406.718 -13116.1 GPRESSURE: 1922600 637.632 50.9601 -379.184 -62.6888 189.233 167.696 -11.4166 218.44 -856.534 PRESSAVG: 1922600 602.675 -78.0332 -39.668 -78.0332 451.314 149.118 -47.1151 131.146 -1018.27 GPRESSAVG: 1922600 605.725 -72.9916 -40.3375 -69.5008 456.349 131.823 -40.4086 134.751 -1020.57 ENERGY: 1922600 6400.4115 12266.8972 5015.2481 246.9425 -113201.3586 1166.4702 1.7795 0.0000 35320.7393 -52782.8703 309.4584 -88103.6096 -52604.0163 310.5997 -12254.8975 -9.8896 454512.1045 11.9076 13.8364 SMD 1922700 -23.5907 -3.54785 -14.7323 0 -0 61.3695 PRESSURE: 1922700 -11429 -94.9748 77.8845 -94.9748 -11618.8 196.554 59.5281 178.3 -13318.5 GPRESSURE: 1922700 953.295 -60.261 134.171 20.8985 711.665 17.9003 172.408 204.689 -1076.21 PRESSAVG: 1922700 704.335 59.4963 1.72437 59.4963 508.373 54.3093 -13.9289 35.7416 -1137.52 GPRESSAVG: 1922700 703.015 59.1737 8.67597 54.0126 509.75 64.8233 -23.5042 23.6949 -1138.07 ENERGY: 1922700 6354.1684 12322.4988 5056.1207 234.2711 -113226.2050 1145.0223 1.2755 0.0000 35307.9640 -52804.8841 309.3464 -88112.8481 -52622.2788 309.5985 -12122.0785 196.2510 454902.8155 25.0642 24.8986 SMD 1922800 -23.32 -3.05339 -14.5856 0 -0 51.1093 PRESSURE: 1922800 -11391.5 -401.791 210.661 -401.791 -11742.2 -308.857 197.592 -327.334 -12981.2 GPRESSURE: 1922800 684.836 -225.531 307.333 -282.01 578.171 -148.973 166.719 -249.4 -924.895 PRESSAVG: 1922800 551.033 2.16716 87.6892 2.16716 481.705 -44.5754 72.3787 -62.2566 -1021.02 GPRESSAVG: 1922800 556.553 -2.50268 91.5284 3.15606 478.145 -41.5322 76.8774 -51.1907 -1026.64 ENERGY: 1922800 6351.1225 12306.8487 5054.2292 244.2985 -113143.8962 1225.4356 1.7029 0.0000 35172.1375 -52788.1213 308.1564 -87960.2588 -52602.8873 309.4357 -12038.3116 112.7041 455237.9840 3.9051 2.6865 SMD 1922900 -23.4014 -3.01514 -14.3153 0 -0 32.2562 PRESSURE: 1922900 -11444.1 -3.10335 235.047 -3.10335 -12008.6 600.421 221.435 586.535 -12832.6 GPRESSURE: 1922900 661.872 76.853 214.321 -54.0947 519.368 474.36 255.424 370.439 -678.157 PRESSAVG: 1922900 693.065 36.9457 42.3059 36.9457 412.726 17.9754 32.4813 2.49911 -1041.31 GPRESSAVG: 1922900 690.216 48.0986 38.0931 28.6219 415.959 17.9703 31.2059 -0.943351 -1044.46 ENERGY: 1922900 6388.0666 12111.2684 5020.0423 254.6825 -113341.4902 1304.1171 1.6322 0.0000 35410.7975 -52850.8836 310.2474 -88261.6811 -52664.9687 309.1846 -12095.0932 167.6942 455324.7922 21.4920 20.5721 SMD 1923000 -24.0048 -3.15605 -14.0271 0 -0 12.1632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1923000 -11313.6 293.145 423.221 293.145 -12089.8 129.032 433.928 110.545 -13323.8 GPRESSURE: 1923000 705.741 210.562 136.082 281.411 219.141 72.7696 80.5465 105.287 -1049.46 PRESSAVG: 1923000 660.077 38.4631 100.767 38.4631 426.16 91.7723 98.204 73.4142 -1146.23 GPRESSAVG: 1923000 659.991 28.4064 100.971 45.3501 424.575 89.5003 102.864 77.9993 -1142.34 TIMING: 1923000 CPU: 44760, 0.0232836/step Wall: 44760, 0.0232836/step, 26.3686 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1923000 6407.3844 12265.5447 5006.0211 263.7839 -113209.0740 1092.5043 1.7719 0.0000 35308.5041 -52863.5596 309.3512 -88172.0637 -52679.1110 309.8594 -12242.3836 -41.5267 455280.0799 -19.9986 -19.2587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1923000 WRITING COORDINATES TO DCD FILE AT STEP 1923000 WRITING COORDINATES TO RESTART FILE AT STEP 1923000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1923000 FINISHED WRITING RESTART VELOCITIES SMD 1923100 -24.4195 -3.73595 -13.9967 0 -0 9.98093 PRESSURE: 1923100 -11607.1 57.4305 443.149 57.4305 -11839.3 -33.9224 453.153 -55.2569 -13551.4 GPRESSURE: 1923100 477.16 189.586 188.394 120.648 333.958 66.7484 159.579 -9.60466 -1356.83 PRESSAVG: 1923100 569.601 123.015 126.034 123.015 486.443 -1.47687 140.978 -23.4671 -1006.54 GPRESSAVG: 1923100 563.686 123.982 122.789 124.565 484.307 1.61386 133.612 -23.5909 -1004 ENERGY: 1923100 6337.7685 12189.8933 5046.5380 240.2569 -113251.9576 1170.9660 3.0974 0.0000 35363.0043 -52900.4333 309.8287 -88263.4376 -52703.7080 309.5980 -12332.6027 -181.9030 456074.7929 16.5015 14.6637 SMD 1923200 -24.5927 -4.40936 -13.8393 0 0 -1.02473 PRESSURE: 1923200 -11315.9 -82.8182 -167.512 -82.8182 -11996 166.149 -163.062 144.359 -13415.2 GPRESSURE: 1923200 637.399 90.1023 -178.105 -100.808 160.646 41.0568 -54.867 4.48436 -1405.37 PRESSAVG: 1923200 670.918 6.5153 95.9935 6.5153 387.675 -15.8131 106.122 -38.4107 -1071.62 GPRESSAVG: 1923200 668.728 3.53407 99.6362 -4.17269 391.523 -23.8619 107.268 -42.4905 -1078.67 ENERGY: 1923200 6390.0091 12273.7209 5043.9359 255.1038 -113344.7376 1156.7793 3.4588 0.0000 35366.7643 -52854.9655 309.8616 -88221.7298 -52670.2589 309.4268 -12242.3756 -202.4418 456445.7617 -4.3408 -6.1395 SMD 1923300 -24.5068 -4.18074 -13.9626 0 -0 7.47767 PRESSURE: 1923300 -11366.6 160.524 33.682 160.524 -11882.7 -148.952 29.3407 -173.474 -12876.3 GPRESSURE: 1923300 686.896 243.319 -51.9004 148.995 281.714 -148.57 -6.53422 -142.441 -927.081 PRESSAVG: 1923300 695.195 -5.94215 60.4704 -5.94215 402.138 -64.8697 56.8984 -85.6689 -1077.51 GPRESSAVG: 1923300 711.366 0.882957 61.542 -3.12094 398.116 -57.3089 71.4181 -83.2868 -1074.35 ENERGY: 1923300 6463.3794 12305.6849 5081.1183 253.6939 -113289.8979 1135.4408 2.9787 0.0000 35222.6519 -52824.9500 308.5990 -88047.6019 -52634.0946 310.0182 -12041.8535 13.8434 456599.9253 6.6063 11.7101 SMD 1923400 -24.4401 -3.6223 -13.9071 0 -0 3.55226 PRESSURE: 1923400 -11060.8 362.255 294.436 362.255 -11726.6 165.804 300.329 151.52 -13454.7 GPRESSURE: 1923400 800.097 299.157 219.735 299.427 436.082 170.719 430.295 125.634 -1039.3 PRESSAVG: 1923400 609.945 153.266 140.804 153.266 415.984 0.737793 143.305 -18.5538 -1115.31 GPRESSAVG: 1923400 601.611 146.76 139.634 154.658 418.561 2.51497 139.354 -21.4562 -1111.07 ENERGY: 1923400 6384.4946 12092.2513 5075.4888 245.5976 -113079.4238 1159.2971 1.7931 0.0000 35335.7668 -52784.7346 309.5900 -88120.5013 -52601.7538 309.4265 -12080.7059 65.6256 456506.5191 -29.7944 -30.2993 SMD 1923500 -24.0489 -2.94815 -13.8472 0 0 -0.683817 PRESSURE: 1923500 -11349.7 124.995 -10.4428 124.995 -11601 -554.535 -11.2685 -569.762 -13478.8 GPRESSURE: 1923500 601.963 33.4745 51.8334 17.2575 667.288 -596.58 73.217 -424.731 -1112.09 PRESSAVG: 1923500 739.292 87.247 172.557 87.247 426.725 -136.599 172.478 -153.343 -1147.39 GPRESSAVG: 1923500 740.28 98.2993 165.181 91.6448 429.279 -136.155 162.709 -151.463 -1146.96 ENERGY: 1923500 6316.9520 12277.8582 5066.0170 222.6166 -113025.5312 1054.3959 1.8685 0.0000 35139.5291 -52946.2940 307.8707 -88085.8230 -52758.0751 308.7289 -12143.1508 52.3855 457112.7520 6.2078 7.5345 SMD 1923600 -23.6777 -3.04963 -14.5505 0 -0 48.1116 PRESSURE: 1923600 -11779.8 173.359 392.996 173.359 -11173.3 29.8921 392.572 21.8218 -13304.9 GPRESSURE: 1923600 547.915 76.1485 209.184 171.776 899.077 80.0147 145.756 -121.799 -1213.05 PRESSAVG: 1923600 715.5 142.039 81.309 142.039 521.054 -42.5293 77.3886 -53.8392 -1202.27 GPRESSAVG: 1923600 718.538 137.436 81.6734 138.087 519.74 -50.7815 84.812 -49.7606 -1201.13 ENERGY: 1923600 6447.0310 12263.8143 5049.3075 242.3051 -113395.6211 1156.3600 1.7820 0.0000 35220.9470 -53014.0741 308.5840 -88235.0211 -52829.6304 309.1613 -12086.0068 77.9805 455359.8665 11.4290 12.3819 SMD 1923700 -23.9453 -3.03358 -14.8219 0 -0 66.9045 PRESSURE: 1923700 -11929.1 -201.532 232.059 -201.532 -11662.6 -132.847 228.942 -148.601 -13943.6 GPRESSURE: 1923700 634.811 -118.931 -13.271 -147.315 375.87 -113.275 246.001 -81.9263 -1471.21 PRESSAVG: 1923700 674.449 34.613 174.683 34.613 581.484 -63.0502 171.956 -74.2467 -1232.91 GPRESSAVG: 1923700 675.504 35.0991 172.976 45.0073 576.042 -55.5405 169.446 -78.0466 -1237.6 ENERGY: 1923700 6488.2492 12253.4864 5065.0569 246.4663 -113128.5790 940.7537 1.8844 0.0000 35082.8021 -53049.8799 307.3737 -88132.6820 -52868.4777 309.3052 -12511.7595 -153.5100 456167.5518 7.6728 4.6496 SMD 1923800 -24.1058 -3.48814 -15.2315 0 -0 95.2921 PRESSURE: 1923800 -11339.1 54.6546 10.8112 54.6546 -11434.6 -4.12488 6.99079 -20.5802 -13261.6 GPRESSURE: 1923800 852.557 270.416 146.033 256.304 757.027 -160.638 71.7425 -304.692 -1062.25 PRESSAVG: 1923800 655.096 87.519 152.967 87.519 603.451 -39.3933 149.791 -56.9739 -1220.58 GPRESSAVG: 1923800 650.371 85.8432 158.509 79.4577 603.325 -49.3397 150.655 -59.6435 -1224.16 ENERGY: 1923800 6364.2696 12309.0789 5070.5033 239.4822 -113229.7103 1016.0997 1.4957 0.0000 35153.7879 -53074.9932 307.9956 -88228.7810 -52890.0460 308.2100 -12011.7685 182.4445 456062.4942 12.6562 9.8467 SMD 1923900 -23.8209 -3.55385 -15.28 0 -0 98.5903 PRESSURE: 1923900 -11714.1 -0.844536 -122.454 -0.844536 -11709.2 111.894 -130.77 86.9919 -13406.8 GPRESSURE: 1923900 586.957 -8.20069 108.483 6.10497 303.048 -2.31734 -16.9348 76.7007 -1493.12 PRESSAVG: 1923900 626.606 -35.5251 157.371 -35.5251 613.839 -23.3069 151.718 -41.897 -1237.92 GPRESSAVG: 1923900 625.953 -41.0354 157.441 -31.9953 616.408 -11.0385 150.168 -40.6298 -1238.83 ENERGY: 1923900 6458.8478 12280.1130 5036.7057 247.2844 -113403.1473 1088.2581 2.8278 0.0000 35261.9104 -53027.2002 308.9429 -88289.1105 -52839.0154 308.7659 -12276.6863 -201.0373 456178.1523 0.8412 1.1758 SMD 1924000 -23.3596 -3.46072 -14.9698 0 -0 76.9665 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1924000 -11771.9 20.8079 -111.123 20.8079 -12063 138.858 -115.857 117.894 -14105.6 GPRESSURE: 1924000 475.846 50.9562 42.3851 93.6957 202.858 78.7426 -107.833 123.379 -1844.26 PRESSAVG: 1924000 573.811 50.3739 10.0284 50.3739 540.808 -48.4986 2.26816 -71.8759 -1160.73 GPRESSAVG: 1924000 575.359 57.5766 11.3039 42.0918 538.083 -59.3475 -2.26259 -71.6262 -1153.55 TIMING: 1924000 CPU: 44783.3, 0.0233073/step Wall: 44783.3, 0.0233073/step, 26.389 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1924000 6403.2511 12274.5453 5067.5521 252.1488 -113227.8280 953.2790 2.8598 0.0000 35237.8840 -53036.3078 308.7324 -88274.1918 -52854.7730 308.9556 -12646.8448 -388.5187 455679.7185 -15.3688 -13.3702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1924000 WRITING COORDINATES TO DCD FILE AT STEP 1924000 WRITING COORDINATES TO RESTART FILE AT STEP 1924000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1924000 FINISHED WRITING RESTART VELOCITIES SMD 1924100 -23.355 -3.36693 -14.7326 0 -0 60.4164 PRESSURE: 1924100 -11444.6 -169.483 -12.3404 -169.483 -11943.8 298.29 -15.4004 278.209 -14056.6 GPRESSURE: 1924100 511.871 11.7544 -95.888 -161.953 201.61 234.325 88.7821 152.284 -1703.98 PRESSAVG: 1924100 825.129 32.5152 5.23034 32.5152 483.834 -43.1848 -0.720996 -60.7387 -1245.27 GPRESSAVG: 1924100 819.433 33.7873 0.0751009 34.7248 487.79 -33.1085 5.80262 -64.961 -1239.87 ENERGY: 1924100 6390.7124 12200.2319 5113.7935 253.6948 -113109.6306 904.1736 2.6611 0.0000 35190.9916 -53053.3718 308.3216 -88244.3634 -52870.8996 309.2862 -12481.6723 -330.1673 455659.7141 21.2312 22.4509 SMD 1924200 -23.8418 -3.11178 -14.2684 0 -0 28.0972 PRESSURE: 1924200 -11238.1 260.053 -244.97 260.053 -12098.3 278.746 -243.057 264.492 -12929.2 GPRESSURE: 1924200 808.269 157.839 -134.591 286.25 207.412 9.35626 -175.531 104.708 -856.183 PRESSAVG: 1924200 681.957 99.0784 -38.3954 99.0784 577.863 68.0609 -40.4358 48.4871 -1286.69 GPRESSAVG: 1924200 692.605 97.7443 -41.08 95.0743 574.869 61.7118 -40.9812 56.2135 -1294.79 ENERGY: 1924200 6351.6198 12264.2860 5098.7661 272.4958 -113431.2621 1226.5332 1.9603 0.0000 35257.4411 -52958.1596 308.9038 -88215.6007 -52774.8184 309.9883 -12088.5157 53.1659 455219.8437 -8.9551 -9.1048 LDB: ============= START OF LOAD BALANCING ============== 44832.5 LDB: ============== END OF LOAD BALANCING =============== 44832.5 SMD 1924300 -23.9144 -3.23027 -14.1318 0 -0 18.5368 PRESSURE: 1924300 -11041 -310.892 276.545 -310.892 -11417.8 250.981 268.558 243.17 -13308.7 GPRESSURE: 1924300 1205.29 -341.248 141.843 -93.2226 1005.08 126.709 100.32 -3.67959 -1063.79 PRESSAVG: 1924300 719.298 -40.2279 34.5211 -40.2279 507.51 -31.3928 33.113 -44.4681 -1242.38 GPRESSAVG: 1924300 727.432 -51.1551 42.9627 -35.2375 507.423 -29.7302 28.4145 -58.3952 -1251.18 ENERGY: 1924300 6338.5117 12129.2918 5150.4708 245.9274 -113765.1575 1596.7837 1.1526 0.0000 35267.2499 -53035.7696 308.9897 -88303.0195 -52851.3358 309.4182 -11922.5110 382.1920 454367.1772 -5.1891 -5.4432 LDB: ============= START OF LOAD BALANCING ============== 44834.9 LDB: TIME 44834.9 LOAD: AVG 1.54489 MAX 1.59217 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26291 LDB: TIME 44834.9 LOAD: AVG 1.54489 MAX 1.59217 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26291 LDB: ============== END OF LOAD BALANCING =============== 44834.9 SMD 1924400 -23.0127 -3.86807 -14.0879 0 -0 15.414 PRESSURE: 1924400 -11247.7 76.7655 58.028 76.7655 -11520.8 -77.1575 48.2697 -78.881 -13181.7 GPRESSURE: 1924400 1068.36 81.7636 52.5461 69.8397 554.831 -2.51754 -86.3052 -41.8585 -1045.47 PRESSAVG: 1924400 809.438 72.7691 -24.5327 72.7691 440.639 14.865 -34.9649 10.7169 -1258.7 GPRESSAVG: 1924400 793.779 74.0762 -30.4421 72.8954 445.698 12.1077 -41.2924 29.667 -1242.56 ENERGY: 1924400 6388.6627 12202.4528 5088.1385 251.1186 -113312.5903 1192.3137 0.5886 0.0000 35156.6731 -53032.6422 308.0209 -88189.3153 -52851.6902 309.3792 -11983.3870 192.5733 454854.5428 -2.8729 -1.0288 SMD 1924500 -23.1079 -3.91644 -13.5359 0 0 -23.0028 PRESSURE: 1924500 -11772.2 -236.375 -228.811 -236.375 -12005.1 79.4813 -227.177 63.6659 -13933.3 GPRESSURE: 1924500 486.006 -105.815 -131.687 -141.823 66.8938 68.9121 -314.53 -0.750469 -1696.99 PRESSAVG: 1924500 745.62 11.4505 -4.77496 11.4505 521.431 -65.4353 -11.3777 -73.094 -1228.99 GPRESSAVG: 1924500 748.732 23.9085 -3.75179 11.8156 509.093 -64.4095 0.673679 -84.0438 -1232.71 ENERGY: 1924500 6359.0786 12218.6036 5102.0726 255.9999 -112992.1813 914.6377 0.7355 0.0000 35096.3527 -53044.7007 307.4924 -88141.0534 -52860.7276 309.0607 -12570.2047 -381.3641 455941.5232 12.6877 8.3718 SMD 1924600 -23.2522 -4.07216 -12.6294 0 0 -86.0586 PRESSURE: 1924600 -11395.2 22.3913 -80.8129 22.3913 -11178.5 -374.071 -76.8683 -385.734 -13740.7 GPRESSURE: 1924600 899.504 28.1863 -83.7529 170.737 978.924 -273.789 46.0236 -68.3255 -1429.85 PRESSAVG: 1924600 748.183 -5.30686 -77.7909 -5.30686 505.28 -82.7945 -74.6249 -99.7357 -1213.34 GPRESSAVG: 1924600 748.721 -3.13138 -81.4812 0.881849 507.023 -76.9165 -74.5715 -104.697 -1210.9 ENERGY: 1924600 6382.3055 12157.1173 5075.3131 250.1340 -113350.9828 1238.4580 0.5425 0.0000 35209.5288 -53037.5836 308.4840 -88247.1124 -52854.9535 309.2757 -12104.8017 149.5271 455656.3641 13.3743 14.9480 SMD 1924700 -23.0193 -4.08849 -12.5268 0 0 -93.2555 PRESSURE: 1924700 -10864.3 195.984 17.1782 195.984 -11642.2 -96.8854 18.5855 -109.568 -14045.1 GPRESSURE: 1924700 1160.85 228.97 -18.6281 316.912 442.34 153.116 170.82 -105.462 -1662.47 PRESSAVG: 1924700 755.641 77.9533 67.2224 77.9533 513.288 -141.156 70.3808 -153.928 -1380.98 GPRESSAVG: 1924700 749.815 71.0169 73.1851 74.0021 518.5 -145.699 66.5415 -147.568 -1378.19 ENERGY: 1924700 6328.9219 12186.3512 5059.2810 234.4143 -113226.0733 1140.4928 1.9643 0.0000 35286.7562 -52987.8915 309.1606 -88274.6477 -52803.6923 309.3510 -12183.8571 -19.7623 456236.0166 -37.3514 -36.6250 SMD 1924800 -22.839 -4.07198 -13.662 0 0 -14.4518 PRESSURE: 1924800 -11578.2 -37.0112 184.444 -37.0112 -12197.3 -208.632 188.6 -223.886 -13232.1 GPRESSURE: 1924800 626.45 5.29933 237.658 -46.8247 398.989 -18.464 178.721 -147.273 -1029.49 PRESSAVG: 1924800 744.768 70.4468 131.641 70.4468 577.767 -189.158 135.367 -202.077 -1340.52 GPRESSAVG: 1924800 736.771 75.5436 121.569 70.3738 580.134 -185.792 139.679 -213.151 -1344 ENERGY: 1924800 6431.6243 12121.2709 5045.8717 252.9053 -113161.2747 1198.8731 1.4671 0.0000 35187.4158 -52921.8466 308.2903 -88109.2624 -52740.3179 308.8550 -12335.8591 -1.3509 456328.2279 -5.9941 -9.0315 SMD 1924900 -22.7408 -4.27691 -13.8663 0 0 -0.326036 PRESSURE: 1924900 -11590.2 90.43 -92.4488 90.43 -11952 -412.232 -96.4443 -419.988 -13167.4 GPRESSURE: 1924900 537.499 -13.06 -21.1151 67.0291 417.804 -189.799 99.4704 -304.879 -1177.54 PRESSAVG: 1924900 675.681 88.7308 103.237 88.7308 438.995 -143.552 101.479 -156.706 -1140.25 GPRESSAVG: 1924900 688.612 88.1904 107.064 85.3333 443.514 -145.727 99.6401 -151.887 -1149.31 ENERGY: 1924900 6320.0692 12254.7101 5047.6164 236.0324 -113164.7711 1170.2520 1.4666 0.0000 35272.0758 -52862.5486 309.0320 -88134.6244 -52669.8543 309.4302 -12236.5420 -74.0800 456905.9580 -8.5246 -5.7294 SMD 1925000 -22.9603 -4.73829 -13.6884 0 0 -12.7535 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1925000 -11062.8 -26.6694 419.58 -26.6694 -11586.5 -244.195 406.677 -240.713 -13204 GPRESSURE: 1925000 821.188 56.4289 204.807 3.30764 660.296 -163.36 196.207 -183.346 -1150.61 PRESSAVG: 1925000 888.872 92.9334 99.419 92.9334 426.56 -171.788 92.962 -173.452 -1243.63 GPRESSAVG: 1925000 877.39 92.6375 98.7624 94.6755 417.601 -170.199 84.6173 -169.001 -1242.6 TIMING: 1925000 CPU: 44806.8, 0.0234714/step Wall: 44806.8, 0.0234714/step, 26.5683 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1925000 6444.1857 12262.7797 5000.0009 268.4466 -113273.5512 1348.5048 0.7044 0.0000 35249.3705 -52699.5586 308.8331 -87948.9291 -52511.4163 309.9145 -11951.0938 110.2922 454997.3516 23.9328 17.4645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1925000 WRITING COORDINATES TO DCD FILE AT STEP 1925000 WRITING COORDINATES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART VELOCITIES SMD 1925100 -23.3394 -4.47884 -13.1164 0 0 -52.5655 PRESSURE: 1925100 -11194.4 34.6959 92.1491 34.6959 -11303 -249.909 74.8397 -244.363 -13310.7 GPRESSURE: 1925100 1073.24 104.827 108.947 -30.3212 801.414 -126.68 236.004 -187.87 -1126.97 PRESSAVG: 1925100 712.402 -68.4054 22.7039 -68.4054 479.859 -135.588 6.61653 -130.535 -1288.05 GPRESSAVG: 1925100 715.582 -72.4724 23.7301 -71.2328 477.162 -143.752 21.2414 -133.993 -1275.14 ENERGY: 1925100 6462.4385 12226.8605 5038.3607 247.5547 -113213.0296 1184.5781 0.9188 0.0000 35362.6783 -52689.6400 309.8258 -88052.3183 -52504.1506 310.2158 -11936.0551 249.2309 455244.8431 -31.9306 -27.4661 SMD 1925200 -23.8325 -3.98592 -13.1996 0 0 -46.8532 PRESSURE: 1925200 -11631.5 -121.119 -17.3898 -121.119 -11890.9 -130.577 -18.0341 -122.549 -13807.6 GPRESSURE: 1925200 346.979 -201.089 42.484 -79.1282 275.916 -68.9573 47.3709 -50.7757 -1405.05 PRESSAVG: 1925200 838.579 34.1398 21.6924 34.1398 473.114 -71.0675 11.2937 -62.1593 -1319.29 GPRESSAVG: 1925200 854.198 42.4521 23.3101 37.7017 476.617 -68.3793 15.1724 -51.6795 -1327.46 ENERGY: 1925200 6418.4221 12321.9476 5061.2383 257.6880 -112975.0882 837.1953 0.2948 0.0000 35447.3705 -52630.9316 310.5678 -88078.3021 -52440.4306 309.9485 -12443.3556 -260.7188 455751.2754 -2.5321 1.1171 SMD 1925300 -23.3939 -3.84363 -13.4154 0 0 -31.9355 PRESSURE: 1925300 -10975.7 -0.92236 93.0623 -0.92236 -12007.4 -399.516 89.7941 -393.062 -13555.6 GPRESSURE: 1925300 746.912 159.434 192.439 -12.8788 332.363 -364.416 73.2221 -169.287 -1289.63 PRESSAVG: 1925300 934.329 22.4776 -1.95277 22.4776 392.553 -95.4489 -0.656062 -88.3508 -1274.57 GPRESSAVG: 1925300 916.335 13.5907 -7.77995 27.7427 398.306 -80.2431 -9.98931 -100.417 -1277.26 ENERGY: 1925300 6472.5658 12181.3402 5043.9714 242.4151 -113220.0363 1134.3723 0.7151 0.0000 35474.9277 -52669.7286 310.8093 -88144.6563 -52486.1525 310.4532 -12179.5718 -70.1198 455479.2787 17.4368 12.4605 SMD 1925400 -23.0418 -4.5495 -13.5713 0 0 -21.1677 PRESSURE: 1925400 -11567.3 168.159 -159.697 168.159 -12029.6 -236.277 -170.468 -237.901 -13198.6 GPRESSURE: 1925400 671.858 176.667 -113.871 256.845 299.669 -176.747 -330.237 -161.356 -1020.46 PRESSAVG: 1925400 817.686 72.242 36.3674 72.242 400.953 -85.5699 27.0211 -80.2721 -1293.93 GPRESSAVG: 1925400 831.956 67.627 50.3146 67.3087 403.184 -105.224 18.8713 -73.2408 -1296.82 ENERGY: 1925400 6449.3229 12207.9319 5084.6790 249.3905 -112727.3146 834.8340 1.2603 0.0000 35280.3077 -52619.5883 309.1041 -87899.8960 -52431.1798 310.2743 -12265.1571 -16.3124 455977.9827 -25.0979 -20.5590 SMD 1925500 -23.509 -4.48496 -13.5519 0 0 -22.5883 PRESSURE: 1925500 -11292.2 102.331 -28.9286 102.331 -12106 -286.62 -42.5816 -291.216 -13308.5 GPRESSURE: 1925500 880.115 -11.062 -133.565 142.649 432.239 -178.625 -142.707 -278.282 -988.439 PRESSAVG: 1925500 837.004 102.28 18.4534 102.28 333.763 -55.9808 5.32456 -61.7707 -1117.88 GPRESSAVG: 1925500 828.08 103.203 14.4123 105.469 335.617 -48.9933 8.90245 -69.5132 -1118.96 ENERGY: 1925500 6458.1383 12143.2387 5059.4636 267.6305 -113237.1485 1015.9820 2.0723 0.0000 35714.7863 -52575.8367 312.9107 -88290.6230 -52387.8931 311.0429 -12235.5572 107.9714 454521.0051 17.6300 14.9115 SMD 1925600 -24.1524 -4.05228 -12.913 0 0 -67.0506 PRESSURE: 1925600 -11102.2 218.09 -344.086 218.09 -11833.1 -215.868 -351.222 -222.477 -12870.3 GPRESSURE: 1925600 941.086 114.115 -230.794 38.55 349.196 -52.0708 -202.74 -298.587 -797.128 PRESSAVG: 1925600 814.905 109.553 38.2752 109.553 307.819 -93.742 26.3776 -100.11 -1119.38 GPRESSAVG: 1925600 812.32 120.692 28.244 107.372 302.089 -100.862 38.6728 -91.3445 -1114.35 ENERGY: 1925600 6385.9622 12332.6650 5072.7064 261.1291 -113042.1679 1098.8898 2.8486 0.0000 35264.1959 -52623.7709 308.9630 -87887.9668 -52439.7479 310.8397 -11935.2165 164.3847 455621.5664 1.1135 0.0197 SMD 1925700 -24.0532 -3.48586 -13.3151 0 0 -39.1787 PRESSURE: 1925700 -11523.9 166.25 333.118 166.25 -12228.2 -1.9235 321.823 -11.8424 -12884.4 GPRESSURE: 1925700 493.107 45.8685 286.233 222.477 327.304 -17.4362 -7.211 -33.6734 -1011.62 PRESSAVG: 1925700 665.103 164.806 23.4843 164.806 272.783 -34.0939 17.0311 -42.016 -1001.86 GPRESSAVG: 1925700 667.059 157.465 28.1501 163.53 273.614 -20.9993 1.94933 -47.8014 -1004.07 ENERGY: 1925700 6435.4498 12332.4186 5062.1580 258.5489 -113001.6276 1056.6092 2.8340 0.0000 35213.1017 -52640.5072 308.5153 -87853.6089 -52459.2712 309.3065 -12212.1933 -63.7370 456298.9271 -21.3243 -21.1339 SMD 1925800 -23.5421 -4.13758 -13.8457 0 0 -2.3846 PRESSURE: 1925800 -11180.6 376.242 -71.1848 376.242 -12008.6 -289.277 -73.4394 -303.585 -12620.9 GPRESSURE: 1925800 862.805 181.979 -78.0685 343.96 224.514 -270.3 -110.873 -408.086 -522.583 PRESSAVG: 1925800 713.698 89.928 134.491 89.928 265.394 -78.2542 127.253 -90.3658 -973.768 GPRESSAVG: 1925800 710.781 85.6162 137.196 90.2021 269.266 -84.226 128.679 -93.7237 -974.558 ENERGY: 1925800 6429.4183 12172.2017 5079.6206 255.0919 -112832.8152 1070.1212 2.2387 0.0000 35168.6848 -52655.4380 308.1261 -87824.1228 -52472.3968 309.5952 -11936.7138 188.2455 456347.5551 1.7745 1.8295 SMD 1925900 -23.0691 -4.54994 -14.2422 0 -0 25.0993 PRESSURE: 1925900 -11281.9 241.291 518.793 241.291 -11508.6 -54.9175 517.869 -59.4236 -12883.6 GPRESSURE: 1925900 951.735 165.096 344.702 152.127 459.718 -3.82466 515.729 -157.509 -958.958 PRESSAVG: 1925900 611.44 67.0074 125.05 67.0074 214.243 -144.179 124.127 -150.968 -915.233 GPRESSAVG: 1925900 615.055 77.4003 125.25 51.1296 209.081 -146.356 126.88 -145.004 -913.752 ENERGY: 1925900 6358.2766 12131.6235 5021.8183 250.6906 -113251.4206 1316.1471 0.9448 0.0000 35471.9245 -52699.9952 310.7829 -88171.9197 -52506.6306 308.6419 -11891.3499 150.8319 457167.1993 -29.8503 -29.8718 SMD 1926000 -23.1935 -4.01933 -14.148 0 -0 18.4819 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1926000 -11587.6 237.817 288.49 237.817 -11300.8 -213.21 289.087 -212.258 -13094.7 GPRESSURE: 1926000 737.887 325.49 159.33 169.007 762.494 -250.556 -5.90139 -290.13 -1099.05 PRESSAVG: 1926000 697.315 56.1141 15.9757 56.1141 338.028 -105.528 14.7935 -109.925 -1054.77 GPRESSAVG: 1926000 711.541 48.7375 2.08072 81.5588 340.92 -99.3857 18.2188 -106.383 -1057.08 TIMING: 1926000 CPU: 44830.1, 0.0233022/step Wall: 44830.1, 0.0233022/step, 26.3703 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1926000 6420.7819 12232.6020 5090.5878 240.1471 -113467.0933 1535.0124 1.7549 0.0000 35293.4523 -52652.7550 309.2193 -87946.2073 -52463.4355 310.0285 -11994.3503 133.7756 457216.0793 -6.4759 -1.5412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1926000 WRITING COORDINATES TO DCD FILE AT STEP 1926000 WRITING COORDINATES TO RESTART FILE AT STEP 1926000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1926000 FINISHED WRITING RESTART VELOCITIES SMD 1926100 -23.655 -3.74392 -13.8613 0 0 -1.50619 PRESSURE: 1926100 -11475 385.018 -100.877 385.018 -11857.4 -175.435 -108.624 -181.312 -13068 GPRESSURE: 1926100 715.276 286.432 -105.309 162.653 92.8362 -31.7413 13.318 23.7046 -1001.78 PRESSAVG: 1926100 739.134 106.833 -25.6979 106.833 481.807 -75.2797 -28.6911 -77.6934 -1190.43 GPRESSAVG: 1926100 729.824 114.992 -13.5591 97.4309 485.282 -82.1779 -36.212 -79.0132 -1187.69 ENERGY: 1926100 6383.0013 12214.6871 5087.8200 248.0822 -113223.7691 1310.0782 1.8371 0.0000 35414.8946 -52563.3686 310.2833 -87978.2632 -52370.3773 309.9106 -12133.4915 -64.5558 458799.0485 10.1704 9.1377 SMD 1926200 -23.7233 -3.39467 -13.6382 0 0 -17.0814 PRESSURE: 1926200 -12031.9 446.436 252.968 446.436 -11529.1 -120.787 238.605 -128.703 -13050.7 GPRESSURE: 1926200 283.014 163.42 -2.10851 2.77004 204.149 29.1078 106.059 -20.7145 -920.078 PRESSAVG: 1926200 632.487 179.214 87.4234 179.214 319.906 52.8942 76.7362 43.9033 -988.938 GPRESSAVG: 1926200 632.765 171.15 78.1741 186.388 310.375 57.4642 89.7435 44.1376 -979.266 ENERGY: 1926200 6431.4204 12073.0826 5059.2720 245.9173 -113032.4516 1285.8024 2.0716 0.0000 35201.9865 -52732.8989 308.4179 -87934.8854 -52548.5323 309.2953 -12203.9195 -144.3051 458036.2620 -12.1817 -12.0419 SMD 1926300 -23.6606 -3.00393 -13.4887 0 0 -27.5341 PRESSURE: 1926300 -11296.6 208.288 533.479 208.288 -11304.1 -75.5584 515.217 -82.353 -13362.6 GPRESSURE: 1926300 815.408 257.069 342.987 39.5301 662.857 43.5984 304.385 -52.2419 -1235.31 PRESSAVG: 1926300 656.417 87.3319 9.37677 87.3319 370.227 -28.0068 -7.87739 -36.2847 -956.958 GPRESSAVG: 1926300 652.447 87.838 16.0686 73.8896 379.268 -29.1867 -14.2103 -36.7678 -966.507 ENERGY: 1926300 6460.6508 12342.7515 5076.0031 238.3267 -113396.5312 1261.8476 2.5274 0.0000 35234.7831 -52779.6408 308.7053 -88014.4240 -52591.5225 308.9050 -11987.7710 80.9833 456289.5343 23.2285 21.7360 SMD 1926400 -23.0493 -3.09122 -14.0093 0 -0 8.56559 PRESSURE: 1926400 -11619 -8.4878 134.051 -8.4878 -11171.8 37.3215 113.056 34.3472 -13150 GPRESSURE: 1926400 672.103 126.569 95.1346 26.675 573.451 112.04 -15.5302 -52.8909 -1181.58 PRESSAVG: 1926400 647.252 28.3268 -16.6377 28.3268 470.672 -29.1424 -33.6878 -31.3442 -1117.81 GPRESSAVG: 1926400 647.841 28.1015 -13.0851 39.4437 471.948 -40.4945 -38.5513 -37.4439 -1115.39 ENERGY: 1926400 6373.0841 12150.1222 5107.0824 250.9267 -112984.8260 1089.7077 2.7236 0.0000 35194.7726 -52816.4068 308.3547 -88011.1793 -52630.5561 308.3564 -11980.2775 21.3259 456655.4693 0.0381 1.4647 SMD 1926500 -22.2828 -3.20086 -14.1423 0 -0 17.7404 PRESSURE: 1926500 -11648 271.805 -148.998 271.805 -11449.6 89.661 -174.24 82.6981 -13642.3 GPRESSURE: 1926500 841.602 132.89 -141.32 73.0538 943.828 204.091 -217.753 -16.2302 -1441.47 PRESSAVG: 1926500 528.702 19.2541 -10.9421 19.2541 482.404 -47.8821 -35.8153 -55.9238 -1079.91 GPRESSAVG: 1926500 538.576 11.1806 -10.0048 19.0246 480.368 -43.4014 -34.099 -47.3745 -1081.22 ENERGY: 1926500 6481.2961 12114.8013 5073.3931 253.5694 -113372.4218 1338.5558 2.4421 0.0000 35228.1855 -52880.1785 308.6475 -88108.3640 -52694.0652 309.2714 -12246.6143 114.6546 456407.1285 -22.9339 -20.7579 SMD 1926600 -23.0783 -3.35086 -14.0735 0 -0 12.8866 PRESSURE: 1926600 -11311.9 260.525 -92.7898 260.525 -12089.2 -494.118 -126.49 -501.35 -13253.4 GPRESSURE: 1926600 780.68 221.469 -189.862 -80.4065 477.734 -282.711 -176.796 -229.823 -912.936 PRESSAVG: 1926600 578.709 49.9171 -125.116 49.9171 474.191 -69.6317 -154.642 -77.7733 -1011.65 GPRESSAVG: 1926600 575.514 59.2077 -131.038 42.2187 472.848 -62.4747 -144.101 -91.9039 -1017.74 ENERGY: 1926600 6348.3203 12365.3553 5009.1107 260.3902 -113298.6538 1277.8883 2.5220 0.0000 35121.8572 -52913.2098 307.7159 -88035.0670 -52730.1273 308.9422 -12218.1751 115.1592 456620.5043 13.7499 10.2073 SMD 1926700 -24.1648 -3.51035 -13.6178 0 0 -18.8397 PRESSURE: 1926700 -11753.9 345.863 -51.2812 345.863 -11849.5 -30.6456 -68.1786 -44.1181 -14125 GPRESSURE: 1926700 598.953 275.808 -119.128 182.189 467.566 118.525 -85.9325 268.115 -1422.21 PRESSAVG: 1926700 693.623 72.3653 -38.13 72.3653 534.751 32.2046 -64.8833 22.1644 -1140.28 GPRESSAVG: 1926700 688.358 82.4253 -35.5952 80.106 533.066 36.8882 -73.5 28.1209 -1130.72 ENERGY: 1926700 6411.1917 12251.0414 5046.5135 247.1453 -113455.2255 1230.2551 2.8609 0.0000 35286.9331 -52979.2845 309.1622 -88266.2176 -52787.9011 308.9251 -12576.1279 -118.5624 455420.6735 29.3632 30.2333 SMD 1926800 -23.6208 -3.96751 -13.4029 0 0 -33.8437 PRESSURE: 1926800 -11503.3 -301.501 -415.509 -301.501 -11520.6 80.0021 -428.583 72.1374 -13198.4 GPRESSURE: 1926800 833.105 -46.0217 -211.112 -23.6411 514.422 118.058 -114.61 147.451 -768.412 PRESSAVG: 1926800 624.969 43.4668 -81.1875 43.4668 548.815 -79.1131 -101.143 -89.0585 -1180.27 GPRESSAVG: 1926800 632.317 40.6328 -76.7268 38.0152 534.712 -76.6929 -101.743 -85.7539 -1185.81 ENERGY: 1926800 6354.6459 12207.1125 5165.8627 252.2658 -113218.7751 1058.4972 3.3064 0.0000 35175.0403 -53002.0443 308.1818 -88177.0846 -52814.1757 309.6731 -12074.1085 193.0383 455673.5319 -2.1615 -6.2592 SMD 1926900 -23.3029 -4.72418 -13.7931 0 0 -6.80222 PRESSURE: 1926900 -12412.7 -184.411 49.2814 -184.411 -11907.1 -149.232 41.098 -165.123 -12888.2 GPRESSURE: 1926900 -27.9406 -23.3613 144.601 -10.6729 231.2 72.5209 34.5014 -39.064 -901.664 PRESSAVG: 1926900 549.143 34.8295 -18.3723 34.8295 506.908 62.1936 -27.3878 50.6274 -1070.01 GPRESSAVG: 1926900 549.315 23.3271 -31.0654 41.9306 513.256 49.4242 -21.465 49.7421 -1072.78 ENERGY: 1926900 6548.5212 12230.2521 5113.7482 254.0441 -113237.7746 966.0070 1.9460 0.0000 35181.0019 -52942.2541 308.2341 -88123.2560 -52757.8802 309.0837 -12402.6545 -232.8018 455460.9064 -4.6530 -3.4024 SMD 1927000 -22.5362 -5.28103 -13.3686 0 0 -36.3629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1927000 -11400.5 -120.965 50.6739 -120.965 -11383.1 150.061 41.5136 129.37 -12946.4 GPRESSURE: 1927000 779.296 -76.9022 237.625 -47.886 824.149 134.945 156.268 193.43 -919.292 PRESSAVG: 1927000 535.315 135.835 99.5096 135.835 495.601 -45.5773 90.3989 -66.6858 -1061.09 GPRESSAVG: 1927000 533.95 140.801 115.974 132.906 494.995 -41.1409 76.7082 -73.5705 -1047.33 TIMING: 1927000 CPU: 44853.4, 0.0232827/step Wall: 44853.4, 0.0232827/step, 26.3418 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1927000 6427.5011 12216.2280 5083.2638 255.2617 -113680.1551 1304.7420 1.7904 0.0000 35556.1297 -52835.2384 311.5207 -88391.3680 -52657.7210 309.7630 -11909.9917 228.0510 454319.6092 -10.0587 -6.1270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1927000 WRITING COORDINATES TO DCD FILE AT STEP 1927000 WRITING COORDINATES TO RESTART FILE AT STEP 1927000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1927000 FINISHED WRITING RESTART VELOCITIES SMD 1927100 -22.9224 -5.25554 -13.0966 0 0 -55.3327 PRESSURE: 1927100 -12411.7 427.648 -130.515 427.648 -12027.2 248.416 -132.559 230.446 -13030.3 GPRESSURE: 1927100 228.387 240.863 16.5094 464.26 160.798 181.704 -283.983 312.622 -1050.09 PRESSAVG: 1927100 533.208 118.319 10.9185 118.319 515.649 52.8928 6.88319 36.8544 -1064.46 GPRESSAVG: 1927100 528.281 108.105 0.62148 118.387 526.335 49.9486 18.0759 43.9981 -1074.45 ENERGY: 1927100 6528.9138 12268.8879 5045.2563 247.6242 -113206.7970 911.9818 1.8419 0.0000 35302.2981 -52899.9930 309.2968 -88202.2912 -52721.9734 310.0725 -12489.7116 -220.3025 456031.3400 -5.2026 -6.6115 SMD 1927200 -23.1925 -4.18692 -13.5348 0 0 -24.9566 PRESSURE: 1927200 -12261.5 253.827 -161.058 253.827 -12131.6 416.353 -171.416 408.498 -12589.9 GPRESSURE: 1927200 430.378 108.776 110.138 252.872 223.709 282.003 43.1376 474.086 -630.73 PRESSAVG: 1927200 589.027 124.587 -44.6216 124.587 389.055 29.2848 -48.3694 15.4723 -998.318 GPRESSAVG: 1927200 590.379 137.033 -39.5565 109.758 388.762 24.2362 -52.5231 20.2577 -1009.39 ENERGY: 1927200 6386.1172 12427.8102 5101.2028 259.2097 -113359.1482 1179.5680 1.1726 0.0000 35100.6818 -52903.3858 307.5303 -88004.0676 -52718.5817 309.4502 -12327.6379 7.7856 455836.0597 -6.7453 -10.0822 SMD 1927300 -23.8849 -3.63808 -13.6035 0 0 -20.2559 PRESSURE: 1927300 -11731.4 -94.1643 375.298 -94.1643 -12243.4 33.6301 358.15 29.0464 -12789.4 GPRESSURE: 1927300 766.079 -324.023 135.212 -98.6688 336.154 97.5068 115.974 -17.5777 -636.618 PRESSAVG: 1927300 539.729 66.6092 126.897 66.6092 378.575 101.087 115.462 97.2728 -916.297 GPRESSAVG: 1927300 541.357 56.8713 130.064 85.1889 374.009 107.087 110.967 94.9676 -908.635 ENERGY: 1927300 6404.1866 12254.0873 5016.6272 246.7514 -113569.9078 1393.0761 1.3208 0.0000 35441.5962 -52812.2622 310.5172 -88253.8584 -52622.2686 308.8180 -12254.7233 155.2052 454850.5874 0.6693 2.2434 SMD 1927400 -23.7693 -3.96033 -13.091 0 0 -55.9339 PRESSURE: 1927400 -11491.8 337.328 295.517 337.328 -12095 0.961061 279.096 -3.90649 -12843 GPRESSURE: 1927400 645.676 60.4425 164.101 314.895 151.239 -2.4955 296.863 -251.075 -989.792 PRESSAVG: 1927400 541.368 40.9129 4.26493 40.9129 447.413 6.61235 -14.2847 4.27819 -928.555 GPRESSAVG: 1927400 540.563 37.6916 6.43427 29.5674 443.853 5.65012 -18.2073 -2.4465 -934.749 ENERGY: 1927400 6238.7421 12530.3906 5082.4078 255.1367 -113424.3760 1350.3816 0.7597 0.0000 35149.4610 -52817.0967 307.9577 -87966.5577 -52626.2395 309.9183 -12143.2456 -64.2922 456239.7296 20.0756 16.5554 SMD 1927500 -23.2453 -4.15191 -13.3755 0 0 -36.2303 PRESSURE: 1927500 -11979.6 -283.815 8.62995 -283.815 -11884.8 -234.05 -10.5593 -231.714 -12862.4 GPRESSURE: 1927500 496.583 -56.4472 -80.6744 -166.477 93.4058 -101.758 112.661 -49.2344 -940.112 PRESSAVG: 1927500 552.59 129.04 -36.8156 129.04 321.672 138.078 -52.5243 139.958 -892.451 GPRESSAVG: 1927500 550.217 131.237 -43.8094 131.52 320.553 147.231 -38.9946 141.101 -877.058 ENERGY: 1927500 6314.8174 12339.4422 5103.6973 236.2787 -113312.7409 1134.4854 1.4150 0.0000 35412.6304 -52769.9745 310.2634 -88182.6049 -52584.9519 310.3151 -12242.2537 -116.7079 455865.6700 -6.0632 -2.0963 SMD 1927600 -22.8601 -4.73216 -13.4744 0 0 -29.429 PRESSURE: 1927600 -11928.4 -177.627 -33.8919 -177.627 -11074 87.8109 -54.5926 80.0459 -12875.5 GPRESSURE: 1927600 578.112 -83.3862 31.7541 -79.9581 875.256 124.14 9.47704 33.7763 -586.948 PRESSAVG: 1927600 511.863 -1.66862 86.7279 -1.66862 301.417 68.9432 68.2016 64.7554 -852.557 GPRESSAVG: 1927600 514.765 2.63604 83.3397 0.772324 313.67 58.7887 75.4146 71.0142 -856.431 ENERGY: 1927600 6301.5149 12398.6470 5012.0746 251.9526 -113287.4785 1260.9844 1.6766 0.0000 35323.2172 -52737.4112 309.4801 -88060.6284 -52551.7949 309.8110 -11959.2967 288.8070 456098.6176 -13.0923 -9.3322 SMD 1927700 -23.2631 -4.90929 -13.8649 0 0 -2.36706 PRESSURE: 1927700 -11797.1 10.438 -62.532 10.438 -11771.4 355.002 -75.61 346.788 -12486.4 GPRESSURE: 1927700 696.183 150.627 -134.958 -27.7419 604.486 132.597 39.3213 227.262 -728.008 PRESSAVG: 1927700 395.669 -51.9458 78.7896 -51.9458 455.836 91.238 64.5916 84.6433 -904.944 GPRESSAVG: 1927700 399.556 -49.5744 76.7088 -58.4479 444.043 96.3138 58.3865 78.5589 -909.333 ENERGY: 1927700 6426.9838 12240.1603 5052.6403 246.3145 -113274.2131 1398.8640 2.9016 0.0000 35145.8764 -52760.4721 307.9263 -87906.3486 -52571.3837 309.7702 -12018.2797 190.8871 456252.1274 -17.8130 -21.9115 SMD 1927800 -23.2104 -4.35882 -13.2487 0 0 -45.2525 PRESSURE: 1927800 -11802.7 -106.128 23.7207 -106.128 -12101.8 382.431 13.2155 383.367 -12488.3 GPRESSURE: 1927800 710.699 0.969256 154.285 -38.0564 367.768 103.789 -30.9663 187.516 -804.832 PRESSAVG: 1927800 578.702 -49.5246 25.0912 -49.5246 196.656 68.7139 13.3885 66.7477 -794.987 GPRESSAVG: 1927800 575.677 -45.0415 27.886 -45.8422 200.828 71.4115 10.2246 64.0723 -800.085 ENERGY: 1927800 6439.1218 12267.4995 5064.8688 231.9925 -113236.8366 1333.2474 1.9270 0.0000 35172.7927 -52725.3870 308.1621 -87898.1797 -52541.4208 309.2600 -12130.9437 91.2119 456647.3495 -6.5431 -7.8600 SMD 1927900 -23.0789 -3.96052 -12.8319 0 0 -74.2771 PRESSURE: 1927900 -11891.3 -365.392 378.799 -365.392 -12345.1 213.717 370.014 213.359 -12762.6 GPRESSURE: 1927900 573.451 -211.212 281.549 -191.016 66.7986 133.223 301.843 57.3577 -757.287 PRESSAVG: 1927900 718.03 -71.8147 63.191 -71.8147 190.159 122.167 54.4378 121.598 -910.925 GPRESSAVG: 1927900 711.938 -70.8151 68.9798 -76.1045 188.244 115.798 51.0462 137.798 -906.345 ENERGY: 1927900 6335.5945 12277.9490 5022.1630 239.9246 -113293.9967 1180.8481 1.6563 0.0000 35513.1540 -52722.7073 311.1442 -88235.8613 -52527.4328 309.8201 -12332.9840 -39.0125 456507.0417 -0.9120 -2.0543 SMD 1928000 -23.2547 -3.73242 -13.5047 0 0 -27.6067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1928000 -11391.1 -293.605 -102.724 -293.605 -12182.4 -2.54263 -120.473 -11.224 -13049.7 GPRESSURE: 1928000 777.344 -308.993 101.934 -83.2129 32.4515 2.44766 192.763 -73.5272 -1086.35 PRESSAVG: 1928000 745.852 -49.8766 -20.9072 -49.8766 205.085 64.6105 -33.7725 63.6682 -892.682 GPRESSAVG: 1928000 742.401 -57.3751 -19.9767 -54.7962 209.212 60.3193 -21.8169 52.5493 -893.526 TIMING: 1928000 CPU: 44876.7, 0.0232752/step Wall: 44876.7, 0.0232752/step, 26.3268 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1928000 6331.8952 12275.0711 5075.9919 258.5881 -112959.8403 1083.0000 3.4853 0.0000 35257.4708 -52674.3378 308.9040 -87931.8086 -52487.5754 310.5455 -12207.7405 -92.1847 456669.4079 19.4183 19.3623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1928000 WRITING COORDINATES TO DCD FILE AT STEP 1928000 WRITING COORDINATES TO RESTART FILE AT STEP 1928000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1928000 FINISHED WRITING RESTART VELOCITIES SMD 1928100 -23.0568 -4.16629 -13.5897 0 0 -21.7671 PRESSURE: 1928100 -11303.3 -78.3402 -46.5785 -78.3402 -12111.2 79.9236 -70.849 76.0093 -13025.9 GPRESSURE: 1928100 914.305 4.24396 155.241 -87.7621 189.702 -75.5039 -95.7485 18.8898 -899.848 PRESSAVG: 1928100 757.857 -41.1806 -13.9903 -41.1806 214.792 47.3243 -37.7458 43.8723 -951.303 GPRESSAVG: 1928100 756.657 -45.8739 -22.3798 -26.4842 209.687 56.6481 -48.3884 40.7688 -945.144 ENERGY: 1928100 6506.1788 12414.6486 5048.0125 244.8378 -113267.1688 1194.8881 3.0480 0.0000 35381.5504 -52474.0047 309.9911 -87855.5551 -52294.6467 310.2898 -12146.8169 68.0527 456456.3545 7.1153 7.0664 SMD 1928200 -23.0997 -4.15125 -13.8081 0 0 -6.65983 PRESSURE: 1928200 -11237.3 -461.914 -210.622 -461.914 -12149.7 88.4846 -220.902 81.7924 -13134.8 GPRESSURE: 1928200 964.078 -101.434 -7.78685 -205.434 260.77 71.3428 -166.189 30.6009 -1046.44 PRESSAVG: 1928200 765.06 -13.1995 52.1254 -13.1995 203.11 -34.395 34.1846 -41.4519 -962.865 GPRESSAVG: 1928200 770.026 -7.45794 66.2371 -15.1978 210.622 -35.5454 36.3536 -32.5154 -966.557 ENERGY: 1928200 6411.4913 12376.2712 5062.8132 239.2866 -113082.5431 1295.8513 2.2360 0.0000 35229.2210 -52465.3725 308.6565 -87694.5935 -52283.8735 310.8020 -12173.9017 59.4677 455683.3746 1.7687 4.6968 LDB: ============= START OF LOAD BALANCING ============== 44925.7 LDB: ============== END OF LOAD BALANCING =============== 44925.7 SMD 1928300 -23.3688 -4.57626 -14.0405 0 -0 9.41559 PRESSURE: 1928300 -11066.7 -254.091 -244.055 -254.091 -11901.3 174.552 -261.129 163.555 -12851.7 GPRESSURE: 1928300 748.481 -151.807 -125.325 -29.9509 238.866 108.359 -25.1672 -144.255 -794.972 PRESSAVG: 1928300 767.713 -16.8303 72.73 -16.8303 255.803 17.4842 55.4626 6.11257 -1045.27 GPRESSAVG: 1928300 764.697 -11.1443 72.3162 -21.2537 254.518 20.5337 47.6187 -3.46077 -1051.71 ENERGY: 1928300 6321.9801 12155.3531 5095.7985 265.9035 -112932.7088 1299.2762 2.3015 0.0000 35292.2369 -52499.8591 309.2086 -87792.0960 -52319.9710 310.2021 -11939.9026 64.1248 456513.4155 -7.2499 -10.8332 LDB: ============= START OF LOAD BALANCING ============== 44928 LDB: TIME 44928 LOAD: AVG 1.55051 MAX 1.59757 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26528 LDB: TIME 44928 LOAD: AVG 1.55051 MAX 1.59757 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26528 LDB: ============== END OF LOAD BALANCING =============== 44928 SMD 1928400 -23.1915 -4.58116 -13.9856 0 -0 5.53059 PRESSURE: 1928400 -11370.2 -274.456 91.2081 -274.456 -11687.7 238.481 69.1196 230.958 -12785.1 GPRESSURE: 1928400 575.07 153.589 -63.4561 32.2895 424.13 137.137 71.2958 108.099 -1154.36 PRESSAVG: 1928400 632.703 38.6469 -3.00533 38.6469 317.523 65.7033 -22.8087 57.7101 -938.163 GPRESSAVG: 1928400 632.997 36.7154 -22.8444 38.5484 315.339 63.308 -20.9462 58.4201 -938.119 ENERGY: 1928400 6336.2136 12129.0144 5048.9153 236.3160 -112940.7136 1220.7550 2.7476 0.0000 35401.4128 -52565.3390 310.1652 -87966.7518 -52373.4563 310.3859 -11947.6610 -51.7195 456585.5200 4.0210 3.4059 SMD 1928500 -22.6922 -4.5247 -13.7094 0 0 -13.7282 PRESSURE: 1928500 -11479.8 126.069 183.358 126.069 -11382.6 49.0528 165.163 36.8224 -13119.5 GPRESSURE: 1928500 642.484 103.434 191.845 62.7759 955.063 107.537 20.861 -42.1033 -1126.61 PRESSAVG: 1928500 693.277 -13.6004 13.8067 -13.6004 450.656 36.7036 -3.96046 26.0027 -1117.55 GPRESSAVG: 1928500 692.84 -13.5342 18.1415 -6.61238 452.08 33.8459 -1.00921 27.8511 -1114.79 ENERGY: 1928500 6276.9932 12362.1521 5032.1342 245.0713 -113558.1190 1483.8303 3.3085 0.0000 35635.9038 -52518.7257 312.2196 -88154.6294 -52326.7075 309.8039 -11993.9629 156.9799 456244.7281 8.7932 10.0440 SMD 1928600 -23.272 -4.00263 -13.0633 0 0 -58.6858 PRESSURE: 1928600 -11554.8 63.9656 240.411 63.9656 -11417.9 -111.631 231.768 -115.093 -12541.4 GPRESSURE: 1928600 554.436 -11.0076 65.1365 -60.9832 780.325 117.189 155.542 46.1433 -739.701 PRESSAVG: 1928600 617.034 83.0165 126.141 83.0165 427.229 51.0677 112.676 44.4765 -1117.04 GPRESSAVG: 1928600 610.681 73.6395 121.173 80.6539 427.729 54.7311 117.268 39.6315 -1116.58 ENERGY: 1928600 6350.6440 12397.2237 5102.3000 254.2598 -113444.1371 1567.7636 2.9199 0.0000 35314.4862 -52454.5398 309.4036 -87769.0260 -52267.8495 311.3766 -11838.0505 198.3534 456079.3254 -24.2597 -26.0569 SMD 1928700 -23.826 -3.74655 -12.787 0 0 -77.957 PRESSURE: 1928700 -11437.6 -105.317 93.8613 -105.317 -11558.2 -185.886 81.4794 -183.814 -13044.8 GPRESSURE: 1928700 429.548 87.6375 -45.7673 68.4209 408.327 12.1613 -151.171 -150.818 -1138.81 PRESSAVG: 1928700 704.289 -0.292525 123.411 -0.292525 423.725 62.1855 113.864 57.0348 -1096.92 GPRESSAVG: 1928700 716.615 -2.51397 132.012 10.6865 421.037 64.4619 110.769 56.72 -1099.48 ENERGY: 1928700 6382.5711 12391.6085 5099.4927 246.5007 -113144.9220 1189.4499 2.0514 0.0000 35488.9101 -52344.3376 310.9318 -87833.2477 -52163.2571 310.4166 -12013.5426 -100.3127 456341.8909 10.3649 12.7224 SMD 1928800 -23.3562 -3.9648 -12.6411 0 0 -88.1593 PRESSURE: 1928800 -12204.3 19.2359 79.0121 19.2359 -11433.8 -6.26653 82.1611 -4.48125 -13093.9 GPRESSURE: 1928800 400.241 99.8049 76.5314 54.4867 729.123 -88.7497 7.9215 21.5232 -805.341 PRESSAVG: 1928800 583.074 62.2204 132.408 62.2204 323.44 -5.0207 126.364 -2.9552 -931.473 GPRESSAVG: 1928800 581.537 76.2608 140.378 54.0479 324.665 0.340645 121.798 -5.86301 -922.579 ENERGY: 1928800 6290.4997 12336.8219 5082.8008 263.0206 -113374.6137 1349.4938 0.8343 0.0000 35599.3655 -52451.7771 311.8995 -88051.1426 -52259.3773 311.8878 -12244.0087 108.0077 456030.3728 -8.3197 -5.4591 SMD 1928900 -22.7974 -4.41348 -12.9734 0 0 -65.1463 PRESSURE: 1928900 -11293.2 -90.5502 -3.62603 -90.5502 -12231.9 108.764 -1.4094 104.648 -13252 GPRESSURE: 1928900 947.558 15.0648 41.5628 -48.251 370.443 116.616 24.453 48.6867 -964.138 PRESSAVG: 1928900 633.479 53.3677 156.873 53.3677 327.034 39.2586 159.47 37.2424 -1015.91 GPRESSAVG: 1928900 628.404 46.783 156.179 48.4445 337.426 34.9981 162.124 52.1999 -1016.73 ENERGY: 1928900 6405.2785 12322.6636 5043.5738 269.9909 -113113.8936 1061.6271 0.7529 0.0000 35576.1949 -52433.8120 311.6965 -88010.0068 -52247.0147 310.9688 -12259.0468 117.9543 455413.4203 -18.4661 -16.9669 SMD 1929000 -22.5964 -4.06773 -13.9828 0 -0 4.91661 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1929000 -11355 -241.756 -138.894 -241.756 -11395.8 321.769 -132.036 315.865 -12988.9 GPRESSURE: 1929000 1062.38 40.719 -3.88363 -232.766 662.723 76.7163 -137.819 205.656 -872.487 PRESSAVG: 1929000 648.321 54.5412 113.737 54.5412 336.574 124.571 116.017 118.087 -1018.45 GPRESSAVG: 1929000 644.867 54.7118 119.702 60.7794 331.119 116.131 114.391 115.759 -1028.91 TIMING: 1929000 CPU: 44899.8, 0.0231588/step Wall: 44899.8, 0.0231588/step, 26.1888 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1929000 6456.9502 12328.5921 5067.9927 246.2744 -113695.8494 1554.9380 0.5904 0.0000 35587.3003 -52453.2113 311.7938 -88040.5116 -52277.6178 311.9027 -11913.2364 284.2055 454913.5491 -11.1840 -17.6416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1929000 WRITING COORDINATES TO DCD FILE AT STEP 1929000 WRITING COORDINATES TO RESTART FILE AT STEP 1929000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1929000 FINISHED WRITING RESTART VELOCITIES SMD 1929100 -22.7922 -3.71455 -14.5832 0 -0 46.5666 PRESSURE: 1929100 -12307.3 -475.304 125.69 -475.304 -12162.7 349.236 135.662 345.975 -13679.1 GPRESSURE: 1929100 167.502 -394.975 161.914 -299.766 81.9269 185.15 41.6169 91.6497 -1609.67 PRESSAVG: 1929100 698.969 17.9349 25.0046 17.9349 405.769 187.728 32.6033 182.174 -1067.87 GPRESSAVG: 1929100 700.8 17.154 15.5886 19.4932 404.654 185.772 42.1324 168.429 -1069.07 ENERGY: 1929100 6377.6078 12366.4697 5108.5103 247.4623 -113031.4741 1017.6743 1.1837 0.0000 35449.2704 -52463.2957 310.5845 -87912.5660 -52275.2566 311.5737 -12716.3963 -453.4121 456749.4486 12.2894 12.1283 SMD 1929200 -22.7772 -3.63253 -14.7727 0 -0 59.6618 PRESSURE: 1929200 -10578.8 229.584 10.2597 229.584 -11562.3 383.88 19.9717 378.247 -12237.4 GPRESSURE: 1929200 1374.72 -86.7572 145.738 30.6992 878.901 332.199 -38.1922 164.999 -270.693 PRESSAVG: 1929200 663.611 -23.9195 103.701 -23.9195 395.239 229.332 115.895 224.357 -1060.06 GPRESSAVG: 1929200 660.685 -28.8675 109.251 -41.2589 398.976 239.443 109.351 230.44 -1055.61 ENERGY: 1929200 6289.3212 12237.9980 5109.6248 250.8523 -113215.3798 1472.5625 1.2875 0.0000 35439.1022 -52414.6313 310.4954 -87853.7335 -52231.4415 309.9869 -11459.4829 660.9756 455143.1699 -0.4027 1.3498 SMD 1929300 -22.6095 -3.91406 -14.1023 0 -0 13.0111 PRESSURE: 1929300 -11674.4 127.548 261.991 127.548 -12259.9 310.5 274.411 311.631 -13129.4 GPRESSURE: 1929300 213.869 151.228 157.913 100.781 203.268 136.691 355.902 106.394 -1234.21 PRESSAVG: 1929300 699.829 75.387 171.316 75.387 442.781 237.574 181.398 235.406 -1187.77 GPRESSAVG: 1929300 699.06 81.3024 167.476 86.4328 437.207 234.517 173.917 240.887 -1189.47 ENERGY: 1929300 6551.4791 12361.0748 5113.9379 253.4227 -113302.1698 1217.4288 0.9046 0.0000 35258.2113 -52545.7107 308.9105 -87803.9220 -52368.5217 311.0220 -12354.5744 -272.3570 455450.3635 -15.0527 -17.7355 SMD 1929400 -22.8013 -4.3446 -13.5415 0 0 -26.022 PRESSURE: 1929400 -11286 285.711 109.144 285.711 -12170.5 -158.604 112.554 -160.981 -12986.7 GPRESSURE: 1929400 589.861 163.402 102.41 177.706 259.274 -123.26 141.809 -224.01 -1075.37 PRESSAVG: 1929400 783.005 19.9414 174.376 19.9414 290.611 144.017 181.189 141.257 -993.553 GPRESSAVG: 1929400 782.646 13.758 168.367 25.1243 293.719 141.939 189.317 152.396 -995.513 ENERGY: 1929400 6402.4220 12307.2167 5111.6009 281.0523 -113262.6437 1344.6974 0.8377 0.0000 35250.6699 -52564.1468 308.8444 -87814.8167 -52376.9880 310.4346 -12147.7082 -75.4117 456275.9793 26.6878 26.9507 SMD 1929500 -22.6065 -4.46371 -13.1646 0 0 -52.2747 PRESSURE: 1929500 -10553 72.2381 117.42 72.2381 -11569.7 85.812 126.416 86.955 -12626 GPRESSURE: 1929500 1039.48 65.718 59.0625 -94.7008 477.054 152.106 -42.1526 112.953 -726.529 PRESSAVG: 1929500 692.291 11.0657 86.5461 11.0657 270.041 131.804 91.045 132.507 -1088.48 GPRESSAVG: 1929500 702.699 11.6682 78.9026 16.0263 265.287 144.973 88.8224 130.412 -1083.47 ENERGY: 1929500 6348.2449 12286.9864 5084.3564 256.7307 -113389.8412 1406.6864 0.5396 0.0000 35523.5518 -52482.7450 311.2353 -88006.2968 -52301.5879 311.2068 -11582.9273 263.3346 455001.0530 -42.0487 -38.4958 SMD 1929600 -22.4968 -4.53544 -13.582 0 0 -23.3438 PRESSURE: 1929600 -11836.6 76.177 324.246 76.177 -11965 670.782 328.845 675.243 -13309 GPRESSURE: 1929600 366.536 80.1383 282.605 266.835 70.7383 325.768 102.671 304.786 -1183.77 PRESSAVG: 1929600 768.149 23.271 109.736 23.271 406.532 156.747 120.456 160.694 -1106.25 GPRESSAVG: 1929600 769.869 21.5673 119.122 10.2206 409.308 140.49 111.638 148.934 -1099.72 ENERGY: 1929600 6424.5570 12279.2380 5143.1220 244.3819 -113275.8271 1111.1863 0.4007 0.0000 35564.4192 -52508.5220 311.5933 -88072.9412 -52324.6925 311.0211 -12370.1968 -248.8324 456234.6286 22.8110 26.4859 SMD 1929700 -22.7606 -4.80973 -13.3422 0 0 -40.073 PRESSURE: 1929700 -11739.1 -304.539 104.36 -304.539 -12057 105.159 92.7603 110.047 -13473.9 GPRESSURE: 1929700 784.314 -245.522 10.5658 -84.0757 333.097 208.69 -117.604 201.466 -1181.21 PRESSAVG: 1929700 707.326 69.0258 34.9186 69.0258 339.279 36.1411 31.6766 42.7995 -1066.49 GPRESSAVG: 1929700 708.174 82.5409 38.4413 80.0859 348.39 39.6539 42.6887 42.5772 -1065.8 ENERGY: 1929700 6425.8581 12209.9156 5082.3622 247.1541 -113252.2991 1310.8074 1.4640 0.0000 35489.2826 -52485.4549 310.9350 -87974.7375 -52303.9542 311.2466 -12423.3392 -21.2656 456367.6938 -6.6272 -3.0801 SMD 1929800 -23.1946 -4.45078 -13.3186 0 0 -41.7813 PRESSURE: 1929800 -11218.1 79.356 513.644 79.356 -11861.8 72.6815 505.075 70.9417 -12115.4 GPRESSURE: 1929800 1221.21 -52.0584 370.292 136.338 631.782 15.4846 449.687 135.368 -131.12 PRESSAVG: 1929800 735.407 1.76064 103.917 1.76064 299.837 98.1831 92.384 97.7105 -960.909 GPRESSAVG: 1929800 730.855 -8.27487 106.728 -2.66556 292.337 97.2084 92.4287 113.098 -975.717 ENERGY: 1929800 6420.7147 12377.8435 5059.0161 242.9600 -113525.3371 1562.2393 1.1106 0.0000 35367.2348 -52494.2181 309.8657 -87861.4529 -52312.0310 311.2215 -11731.7943 573.9571 456605.3646 24.7784 15.8249 SMD 1929900 -23.3946 -4.12016 -13.0137 0 0 -63.0404 PRESSURE: 1929900 -11906.4 -25.4327 -21.4688 -25.4327 -12185.4 340.715 -25.2347 344.73 -13603.2 GPRESSURE: 1929900 627.292 -17.7676 35.0789 84.7202 382.903 174.097 -13.3673 117.441 -1566.45 PRESSAVG: 1929900 715.029 66.0145 60.4933 66.0145 300.677 161.819 55.3449 160.043 -1073.54 GPRESSAVG: 1929900 717.307 60.4078 61.3169 64.2019 297.199 154.986 49.4643 145.911 -1067.78 ENERGY: 1929900 6469.3807 12283.7109 4978.6765 251.6263 -113398.2666 1305.1178 0.7440 0.0000 35636.7176 -52472.2927 312.2268 -88109.0103 -52294.9163 311.5721 -12564.9885 -185.4169 456992.8472 -19.2770 -17.7568 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1930000 -23.4857 -4.89875 -13.1947 0 0 -50.5338 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1930000 -11899.8 47.8865 -138.674 47.8865 -11953.6 258.657 -147.212 263.38 -13079.9 GPRESSURE: 1930000 452.811 43.8062 -57.0808 62.6973 349.099 -39.8184 -30.0132 25.1483 -1112.49 PRESSAVG: 1930000 668.87 104.388 -9.63448 104.388 404.523 151.017 -14.212 158.689 -1012.1 GPRESSAVG: 1930000 664.107 109.288 -11.5338 107.102 406.148 149.039 -11.655 160.134 -1004.54 TIMING: 1930000 CPU: 44923.1, 0.0232399/step Wall: 44923.1, 0.0232399/step, 26.274 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930000 6465.4135 12339.4123 5092.1607 259.5769 -113458.2750 1374.9511 1.3908 0.0000 35434.7092 -52490.6605 310.4569 -87925.3697 -52303.9967 311.6023 -12311.1037 -103.5257 456695.8372 20.4298 21.9049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1930000 WRITING COORDINATES TO DCD FILE AT STEP 1930000 WRITING COORDINATES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART VELOCITIES SMD 1930100 -23.3816 -5.29855 -13.6527 0 0 -18.7813 PRESSURE: 1930100 -11891.7 -231.261 268.386 -231.261 -11627.1 246.838 265.353 238.273 -13419.9 GPRESSURE: 1930100 458.985 -153.743 213.707 -83.7016 281.744 26.5729 130.899 17.408 -1384.85 PRESSAVG: 1930100 668.465 128.462 49.9097 128.462 326.207 121.958 47.1994 120.858 -1002.35 GPRESSAVG: 1930100 669.516 129.42 52.3105 119.557 325.009 137.445 51.4233 123.195 -1005.27 ENERGY: 1930100 6495.8848 12319.5344 5097.7181 227.1093 -112980.4428 1052.8062 1.2189 0.0000 35315.5577 -52470.6134 309.4130 -87786.1711 -52284.8737 311.1320 -12312.9259 -214.7058 456651.1231 -2.5602 -3.5817 SMD 1930200 -22.9957 -5.14211 -13.9791 0 -0 3.83087 PRESSURE: 1930200 -11226.9 75.5732 188.711 75.5732 -11593.1 433.4 179.612 426.627 -13401.9 GPRESSURE: 1930200 1167.22 9.9723 130.515 285.816 654.642 273.935 78.0711 66.0231 -1075.32 PRESSAVG: 1930200 672.315 21.7211 79.3972 21.7211 351.084 139.763 72.5629 127.486 -990.784 GPRESSAVG: 1930200 674.859 22.2015 78.8702 22.6581 352.101 138.302 71.0381 121.368 -993.853 ENERGY: 1930200 6468.1437 12347.3069 5083.9672 244.5801 -113186.9765 1370.3667 0.5578 0.0000 35178.9003 -52493.1539 308.2156 -87672.0543 -52308.1758 311.0335 -12073.9471 248.8480 455629.1331 10.8715 11.0356 SMD 1930300 -23.2868 -4.58213 -13.6233 0 0 -20.9624 PRESSURE: 1930300 -11216.3 121.303 204.349 121.303 -11671.6 271.2 198.838 268.489 -13073.2 GPRESSURE: 1930300 1062.17 72.0575 37.3542 129.973 610.385 36.0354 91.1512 -26.0785 -765.096 PRESSAVG: 1930300 722.609 87.2006 8.83293 87.2006 401.068 143.761 -1.15903 140.862 -1061.89 GPRESSAVG: 1930300 718.671 82.6194 5.95463 89.9072 402.961 135.489 1.97466 147.714 -1055.43 ENERGY: 1930300 6427.4872 12306.6282 5067.2675 239.4243 -113367.5363 1281.4473 0.2033 0.0000 35526.4051 -52518.6734 311.2603 -88045.0784 -52333.3481 310.8237 -11987.0521 302.4850 455968.7926 20.5952 22.0678 SMD 1930400 -23.1718 -4.25857 -13.2245 0 0 -48.7382 PRESSURE: 1930400 -11104.8 38.5576 125.732 38.5576 -11938.7 -128.707 114.824 -130.867 -13388.9 GPRESSURE: 1930400 891.579 83.5637 199.756 99.6567 382.871 -210.644 -47.9886 -174.995 -1339.56 PRESSAVG: 1930400 741.429 29.8131 68.9787 29.8131 273.405 128.948 62.7785 128.021 -1112.37 GPRESSAVG: 1930400 740.268 30.5982 63.2461 27.8098 271.903 131.921 70.8067 121.55 -1114.74 ENERGY: 1930400 6390.6855 12327.3600 5044.1716 221.7659 -113186.4530 1222.7024 2.0175 0.0000 35450.0260 -52527.7241 310.5911 -87977.7501 -52347.1367 311.1306 -12144.1507 -21.7040 455408.3144 -32.5133 -34.1900 SMD 1930500 -23.3396 -4.28557 -13.2669 0 0 -45.8598 PRESSURE: 1930500 -11516.5 -78.5183 38.2908 -78.5183 -11962.2 2.28666 24.9465 0.959291 -12933.2 GPRESSURE: 1930500 667.071 31.8155 99.9102 -172.258 243.567 57.2953 247.357 6.20406 -967.594 PRESSAVG: 1930500 791.408 -56.6318 69.8878 -56.6318 333.018 136.898 57.2682 133.143 -1053.83 GPRESSAVG: 1930500 791.419 -54.2505 76.815 -68.8966 338.968 144.795 55.6523 138.991 -1053.62 ENERGY: 1930500 6393.2809 12293.8907 5065.2346 255.1703 -113359.0457 1343.9670 2.5043 0.0000 35618.5290 -52386.4689 312.0674 -88004.9979 -52197.7714 311.7394 -12137.3005 -18.9853 454756.0005 23.5310 25.5885 SMD 1930600 -23.4248 -4.59207 -13.7123 0 0 -14.9832 PRESSURE: 1930600 -11845.6 -31.5192 -586.762 -31.5192 -11832.8 142.443 -605.358 138.428 -13296.3 GPRESSURE: 1930600 362.953 26.9065 -167.743 177.764 212.845 54.6392 -228.489 69.1124 -1352.32 PRESSAVG: 1930600 702.034 94.2929 -47.5948 94.2929 359.995 76.2901 -68.4529 72.3594 -1057.02 GPRESSAVG: 1930600 710.889 78.8839 -44.2241 117.598 357.619 62.874 -62.9182 78.2762 -1057.97 ENERGY: 1930600 6416.9434 12408.9506 5070.5039 243.0871 -113012.5768 1019.7825 0.8899 0.0000 35401.5931 -52450.8263 310.1667 -87852.4195 -52268.7467 311.5166 -12324.8899 -258.8409 455412.5463 1.6697 3.5145 SMD 1930700 -23.6364 -4.62786 -13.5971 0 0 -23.0583 PRESSURE: 1930700 -11394.2 60.1975 -239.953 60.1975 -11887.8 540.84 -264.315 534.444 -13283.5 GPRESSURE: 1930700 1236.6 51.3684 -12.1656 -1.72794 501.315 301.647 -193.405 459.404 -892.169 PRESSAVG: 1930700 696.925 70.2502 93.9556 70.2502 444.096 147.199 69.562 142.106 -1128.67 GPRESSAVG: 1930700 702.548 82.5341 89.6249 58.9209 442.632 151.571 66.6748 134.087 -1120.97 ENERGY: 1930700 6389.5739 12322.9126 5085.1195 237.6952 -113195.4175 1156.5111 1.8024 0.0000 35492.8898 -52508.9130 310.9666 -88001.8028 -52316.1363 311.0550 -12188.5261 281.9152 454717.7357 4.1170 8.0710 SMD 1930800 -23.6804 -4.68399 -13.8875 0 0 -2.95336 PRESSURE: 1930800 -12019.1 258.353 158.611 258.353 -12811.4 -222.011 131.037 -224.659 -13755.3 GPRESSURE: 1930800 442.557 295.045 192.635 259.997 75.8931 5.658 204.386 -46.9197 -1421.92 PRESSAVG: 1930800 841.774 70.3056 81.9944 70.3056 332.789 -12.0436 55.3725 -15.66 -1128.52 GPRESSAVG: 1930800 833.922 67.2021 76.5069 75.2591 341.548 -4.85224 51.6816 -13.3828 -1135.37 ENERGY: 1930800 6487.8439 12369.7168 5073.6088 249.9988 -112912.6061 865.0087 1.8420 0.0000 35283.4328 -52581.1543 309.1315 -87864.5871 -52397.2896 310.9487 -12861.9679 -301.1578 455340.0257 15.3462 13.3672 SMD 1930900 -23.4459 -4.56417 -13.989 0 -0 4.02825 PRESSURE: 1930900 -11701.2 136.379 26.5905 136.379 -12828 194.913 8.97856 188.152 -13228.6 GPRESSURE: 1930900 793.74 -34.4551 49.0349 -6.71276 -144.114 271.606 70.653 191.454 -999.39 PRESSAVG: 1930900 847.165 124.717 119.214 124.717 276.19 80.758 96.3871 77.0196 -1132.9 GPRESSAVG: 1930900 834.54 122.528 122.924 118.272 268.592 71.2242 87.3556 82.2054 -1140.67 ENERGY: 1930900 6465.2418 12319.6032 5009.8663 243.6881 -113110.2878 1080.6880 1.2344 0.0000 35377.9882 -52611.9778 309.9599 -87989.9660 -52423.8591 310.6755 -12585.9166 -116.5879 455795.1550 -3.1807 -12.5116 SMD 1931000 -23.4551 -4.31872 -14.0813 0 -0 10.3742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1931000 -11529.2 115.733 284.464 115.733 -13086 244.851 260.001 237.045 -12959.9 GPRESSURE: 1931000 635.158 48.6037 43.9097 33.0383 -569.575 192.283 152.536 228.92 -1235.69 PRESSAVG: 1931000 797.319 30.6528 149.847 30.6528 280.665 81.5534 125.31 74.1862 -1052.9 GPRESSAVG: 1931000 803.325 30.3303 154.665 36.2874 275.9 91.1914 131.787 59.8811 -1065.19 TIMING: 1931000 CPU: 44946.3, 0.023236/step Wall: 44946.3, 0.023236/step, 26.2631 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1931000 6407.5638 12244.2513 5073.5157 253.0122 -112995.3297 881.0570 2.2221 0.0000 35496.6495 -52637.0581 310.9996 -88133.7076 -52444.3380 310.3218 -12525.0153 -390.0355 456709.3334 8.3621 4.6777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1931000 WRITING COORDINATES TO DCD FILE AT STEP 1931000 WRITING COORDINATES TO RESTART FILE AT STEP 1931000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1931000 FINISHED WRITING RESTART VELOCITIES SMD 1931100 -23.3438 -3.9652 -13.9068 0 0 -1.81902 PRESSURE: 1931100 -11416.5 77.9831 89.6527 77.9831 -11951.5 246.106 64.6582 248.114 -12672.2 GPRESSURE: 1931100 572.59 133.792 -60.0368 155.451 346.866 295.295 41.8311 197.465 -611.775 PRESSAVG: 1931100 739.95 86.5577 125.183 86.5577 256.902 95.2946 99.3017 93.4798 -964.851 GPRESSAVG: 1931100 743.117 91.2311 119.063 90.6259 252.135 87.399 105.116 85.1143 -948.008 ENERGY: 1931100 6464.7905 12206.9957 5083.7417 246.7598 -113370.5554 1227.6939 1.4876 0.0000 35477.9144 -52661.1717 310.8354 -88139.0862 -52476.4328 310.3325 -12013.4140 102.5600 455517.6188 10.6670 15.7477 SMD 1931200 -23.2451 -3.51286 -13.5592 0 0 -26.0413 PRESSURE: 1931200 -10502.4 4.03473 -34.2176 4.03473 -11544 -363.168 -65.2899 -363.473 -12528.2 GPRESSURE: 1931200 1112.31 -65.216 67.8041 -24.2698 362.847 -197.969 71.7241 -198.56 -685.424 PRESSAVG: 1931200 796.352 83.0883 49.4188 83.0883 241.186 -8.29579 24.037 -7.49363 -1000.31 GPRESSAVG: 1931200 793.871 74.6751 54.9302 82.3879 250.606 4.37741 12.7385 14.1186 -1004.4 ENERGY: 1931200 6349.5676 12372.9885 5036.5743 249.9366 -113033.0502 983.5578 2.5574 0.0000 35353.5923 -52684.2757 309.7462 -88037.8680 -52495.4738 310.2080 -11524.8734 263.2428 455479.0519 12.4102 13.3588 SMD 1931300 -22.888 -3.56132 -13.7449 0 0 -13.2046 PRESSURE: 1931300 -11379.1 174.405 -136.116 174.405 -11997.8 -17.6783 -164.371 -22.613 -13153.3 GPRESSURE: 1931300 735.113 173.807 -21.2637 152.09 -60.1585 -61.0805 -107.98 -118.43 -1165.82 PRESSAVG: 1931300 851.022 98.8237 -34.6894 98.8237 223.018 72.2392 -61.501 70.5518 -1008.27 GPRESSAVG: 1931300 852.97 102.66 -32.543 102.816 213.826 60.663 -49.7199 74.4908 -1001.05 ENERGY: 1931300 6414.2299 12247.3560 5100.1715 258.6707 -113011.7001 940.1888 2.3602 0.0000 35281.5487 -52767.1744 309.1150 -88048.7231 -52577.3114 309.7652 -12176.7161 -163.6211 455844.5622 21.9249 21.9152 SMD 1931400 -22.7662 -3.82316 -14.2481 0 -0 21.6878 PRESSURE: 1931400 -11098.6 161.769 -400.999 161.769 -11534.9 15.9132 -428.926 16.7931 -12679.3 GPRESSURE: 1931400 1247.94 103.032 -105.092 -134.81 451.141 36.5235 -311.759 -151.78 -566.57 PRESSAVG: 1931400 781.095 211.06 -81.553 211.06 337.769 -2.80973 -113.142 -5.01352 -976.154 GPRESSAVG: 1931400 787.503 212.05 -82.8399 200.126 344.872 -4.91503 -125.775 -4.75694 -983.189 ENERGY: 1931400 6366.2894 12189.8551 5032.9678 251.2701 -113341.4871 1385.7667 2.1306 0.0000 35309.9514 -52803.2562 309.3638 -88113.2075 -52613.4749 309.4951 -11770.9163 377.5034 455112.5830 47.5700 49.7286 SMD 1931500 -22.7841 -3.7402 -14.3722 0 -0 30.2392 PRESSURE: 1931500 -11709.6 243.099 89.1649 243.099 -11947.9 -87.8705 73.1555 -101.022 -13586.8 GPRESSURE: 1931500 517.935 188.613 182.514 132.584 113.826 -314.806 169.924 -170.009 -1260.52 PRESSAVG: 1931500 734.451 36.1613 -17.7961 36.1613 277.219 -52.8881 -44.9401 -60.2777 -1093.72 GPRESSAVG: 1931500 722.392 52.3373 -19.2089 30.7481 276.886 -41.0855 -43.7101 -68.9518 -1083.57 ENERGY: 1931500 6432.5074 12326.7497 5074.5011 230.1824 -113331.3566 1242.2813 1.3263 0.0000 35255.7137 -52768.0946 308.8886 -88023.8083 -52579.1438 309.4722 -12414.7833 -209.5855 457380.4181 -27.3498 -28.0989 SMD 1931600 -22.3851 -3.04594 -14.6546 0 -0 49.7909 PRESSURE: 1931600 -11465.7 288.591 3.0322 288.591 -12092.8 -86.8073 -5.1463 -86.7382 -13924.1 GPRESSURE: 1931600 761.773 319.345 206.183 320.17 74.8271 -101.082 51.4689 -241.362 -1563.71 PRESSAVG: 1931600 696.639 120.545 84.8877 120.545 426.183 -93.7474 74.0367 -103.407 -1049.15 GPRESSAVG: 1931600 704.965 105.243 82.5803 124.745 428.985 -95.4449 83.5445 -97.2047 -1053.57 ENERGY: 1931600 6461.0868 12347.5197 5049.9129 265.7840 -113467.1390 1222.0100 0.6264 0.0000 35315.1025 -52805.0968 309.4090 -88120.1993 -52619.1666 309.7885 -12494.2322 -242.3689 456612.5082 24.5583 26.7923 SMD 1931700 -22.6855 -2.54078 -14.4582 0 -0 36.0749 PRESSURE: 1931700 -11317.7 -22.5245 -520.777 -22.5245 -11597.4 -222.658 -535.127 -224.716 -13424.1 GPRESSURE: 1931700 810.158 38.1053 -353.048 -19.4232 440.871 -59.215 -462.211 27.1885 -1192.18 PRESSAVG: 1931700 754.903 68.3378 -154.963 68.3378 394.444 -21.147 -167.435 -19.8725 -1100.52 GPRESSAVG: 1931700 751.138 74.8883 -147.15 69.4265 396.98 -26.6887 -181.038 -19.3571 -1109.5 ENERGY: 1931700 6340.0356 12229.3507 5033.1344 257.5231 -113026.1175 1104.2582 0.9632 0.0000 35241.6041 -52819.2482 308.7650 -88060.8524 -52627.6431 310.0120 -12113.0831 19.6171 457367.1565 16.2748 12.8721 SMD 1931800 -23.1619 -2.7704 -14.578 0 -0 44.3302 PRESSURE: 1931800 -11946.2 136.494 -57.8748 136.494 -11643.4 -269.484 -73.3087 -272.655 -12675.3 GPRESSURE: 1931800 519.821 101.948 21.0657 69.5123 381.387 -181.623 -99.0028 -337.488 -567.19 PRESSAVG: 1931800 691.385 123.12 -68.3197 123.12 359.342 -30.0379 -86.2288 -33.375 -1071.53 GPRESSAVG: 1931800 701.478 122.84 -77.9675 121.009 356.998 -32.1565 -75.5247 -30.9009 -1073.82 ENERGY: 1931800 6400.9726 12319.7129 5018.3729 253.3929 -113311.4138 1197.9788 1.2885 0.0000 35284.4788 -52835.2163 309.1407 -88119.6951 -52651.3026 309.0489 -12088.3092 111.3394 456105.7121 -6.9349 -5.1138 SMD 1931900 -23.2863 -3.63663 -14.6305 0 -0 47.9047 PRESSURE: 1931900 -11754.2 323.773 -506.471 323.773 -11312.5 448.99 -518.772 442.605 -12608.7 GPRESSURE: 1931900 618.642 227.295 -88.0032 218.145 691.535 270.488 -212.346 164.02 -690.64 PRESSAVG: 1931900 824.332 217.649 -49.6038 217.649 203.065 -72.872 -59.6439 -75.8831 -959.753 GPRESSAVG: 1931900 821.547 219.842 -42.8494 219.232 196.014 -62.6669 -52.9865 -80.7477 -957.515 ENERGY: 1931900 6387.0801 12297.9817 4974.2794 251.8303 -113514.3216 1428.3895 1.2377 0.0000 35346.5377 -52826.9851 309.6844 -88173.5228 -52643.6063 310.0403 -11891.7723 206.5123 456553.1273 22.5478 20.0151 SMD 1932000 -23.4155 -3.69914 -14.6296 0 -0 47.7728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1932000 WRITING COORDINATES TO RESTART FILE AT STEP 1932000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1932000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1932000 -11774.4 365.59 -43.6016 365.59 -11439.2 124.413 -52.6246 138.281 -12855.4 GPRESSURE: 1932000 588.915 184.062 -92.8704 47.1854 605.437 9.08253 13.7018 43.5273 -1027.49 PRESSAVG: 1932000 693.485 61.6333 -34.6671 61.6333 298.81 -26.0663 -40.7681 -22.5091 -970.576 GPRESSAVG: 1932000 693.122 62.2474 -36.2997 61.8329 309.227 -28.1351 -50.9736 -31.9345 -967.962 TIMING: 1932000 CPU: 44969.5, 0.0231646/step Wall: 44969.5, 0.0231646/step, 26.176 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1932000 6358.8803 12286.8527 5046.1630 258.9008 -113422.3615 1399.4403 0.6752 0.0000 35210.4515 -52860.9976 308.4921 -88071.4491 -52679.5357 309.3076 -12023.0273 55.6195 457290.5538 7.2399 11.4622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1932000 SMD 1932100 -23.2202 -3.2941 -14.7152 0 -0 53.6492 PRESSURE: 1932100 -11691.8 567.4 52.6507 567.4 -11961.9 -48.382 52.9954 -39.739 -13044.6 GPRESSURE: 1932100 532.703 78.4096 52.1541 51.3528 97.822 -145.614 -11.6475 -117.963 -1417.88 PRESSAVG: 1932100 704.265 65.223 53.9465 65.223 324.493 -48.7706 51.2612 -35.7824 -977.655 GPRESSAVG: 1932100 703.204 54.7468 49.1434 68.3061 325.978 -56.5055 50.6368 -20.1104 -982.975 ENERGY: 1932100 6409.2327 12202.1796 4996.7198 256.6401 -113025.0678 1024.7671 1.2946 0.0000 35314.3010 -52819.9328 309.4019 -88134.2338 -52635.7494 309.3146 -12232.7551 -262.4509 458577.1834 17.0344 15.4024 SMD 1932200 -22.6741 -3.05926 -14.5195 0 -0 39.984 PRESSURE: 1932200 -11939.9 280.444 267.186 280.444 -11404.2 -9.60381 261.893 -9.378 -13131.3 GPRESSURE: 1932200 595.007 103.391 287.447 75.9901 639.838 8.31947 316.785 58.7392 -1226.04 PRESSAVG: 1932200 715.735 1.45138 153.941 1.45138 297.945 13.2564 151.031 17.4848 -1061.4 GPRESSAVG: 1932200 714.731 20.9345 166.274 -10.2153 294.347 21.9774 144.322 13.5677 -1054.45 ENERGY: 1932200 6434.8913 12161.8376 5083.3511 252.3694 -113191.5373 1286.7340 0.9820 0.0000 35242.1431 -52729.2291 308.7697 -87971.3722 -52548.6790 309.4313 -12158.4622 2.9352 457103.5560 -15.9062 -15.1230 LDB: ============= START OF LOAD BALANCING ============== 45018.5 LDB: ============== END OF LOAD BALANCING =============== 45018.5 SMD 1932300 -22.4045 -2.46269 -14.4358 0 -0 34.1017 PRESSURE: 1932300 -11564.9 -209.741 -164.837 -209.741 -11916.3 -205.251 -179.513 -194.562 -13463.6 GPRESSURE: 1932300 1039.39 -14.3615 -1.74153 -59.2754 257.958 -250.505 -41.2402 -32.7986 -1320.69 PRESSAVG: 1932300 721.721 55.1836 19.6493 55.1836 403.422 -34.071 6.66154 -26.0736 -1188.57 GPRESSAVG: 1932300 724.08 51.6279 19.5807 62.7805 402.731 -36.6181 20.0026 -35.6042 -1187.53 ENERGY: 1932300 6289.2574 12335.1618 5095.0758 235.1287 -113315.5413 1276.4250 0.9301 0.0000 35320.1347 -52763.4278 309.4531 -88083.5625 -52574.1098 309.8995 -12314.9248 -7.7783 456329.0955 -21.1432 -20.2408 LDB: ============= START OF LOAD BALANCING ============== 45020.9 LDB: TIME 45020.9 LOAD: AVG 1.52966 MAX 1.59171 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24658 LDB: TIME 45020.9 LOAD: AVG 1.52966 MAX 1.59171 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24658 LDB: ============== END OF LOAD BALANCING =============== 45020.9 SMD 1932400 -23.1993 -3.24935 -13.9822 0 -0 2.51758 PRESSURE: 1932400 -11453.1 -143.321 -54.6605 -143.321 -11273.7 -174.092 -61.6574 -163.035 -13360.9 GPRESSURE: 1932400 1026.77 96.8316 13.7351 81.2471 598.162 -272.259 -49.2483 -224.415 -917.708 PRESSAVG: 1932400 638.872 32.4251 34.8498 32.4251 431.356 -144.145 27.1234 -132.829 -1058.59 GPRESSAVG: 1932400 638.881 25.3038 39.5185 43.9075 421.057 -150.404 25.2873 -118.127 -1058.47 ENERGY: 1932400 6363.1684 12226.1631 5033.5095 247.4246 -113275.5943 1250.2557 1.6210 0.0000 35271.1949 -52882.2571 309.0243 -88153.4520 -52693.8414 309.8029 -12029.2340 235.7407 456419.3185 3.8777 0.4906 SMD 1932500 -23.5461 -4.32397 -13.9852 0 -0 2.65672 PRESSURE: 1932500 -11917.3 -49.9975 -56.2898 -49.9975 -11822.4 -285.535 -61.6966 -281.423 -13774.4 GPRESSURE: 1932500 358.946 167 -2.42795 67.4701 249.074 -320.818 -33.6739 -226.272 -1318.49 PRESSAVG: 1932500 730.278 105.207 107.358 105.207 335.356 -82.5604 98.3108 -76.8462 -1064.64 GPRESSAVG: 1932500 713.443 104.217 100.295 86.228 338.375 -72.6422 89.8906 -100.549 -1059.56 ENERGY: 1932500 6330.2607 12315.0834 5026.4152 243.1258 -113274.1286 1139.9969 1.6657 0.0000 35260.2558 -52957.3251 308.9284 -88217.5809 -52766.2301 309.3354 -12504.6802 -236.8218 456027.9660 0.3322 -2.5799 SMD 1932600 -23.6136 -4.38654 -13.7167 0 0 -16.0692 PRESSURE: 1932600 -11389.5 48.0401 -135.428 48.0401 -11827.2 -194.347 -135.824 -189.635 -12819.7 GPRESSURE: 1932600 740.533 77.4982 167.53 69.7395 336.426 -25.4176 168.522 -64.3025 -723.713 PRESSAVG: 1932600 752.532 84.594 140.614 84.594 438.526 -44.1468 138.193 -39.5088 -1118.56 GPRESSAVG: 1932600 751.416 80.2757 139.629 91.3786 441.358 -38.7012 149.785 -39.1107 -1125.68 ENERGY: 1932600 6325.4489 12210.5283 5117.6108 252.3804 -113382.5301 1277.2783 1.3528 0.0000 35227.2516 -52970.6790 308.6393 -88197.9306 -52786.0601 308.9090 -12012.1084 117.7488 455567.1098 24.1644 22.3638 SMD 1932700 -23.8067 -4.04489 -13.9081 0 0 -2.83845 PRESSURE: 1932700 -11349.6 356.824 247.281 356.824 -12041.2 -19.1611 254.192 -14.7851 -13165.7 GPRESSURE: 1932700 584.509 251.226 380.517 63.1443 201.542 117.45 353.657 -35.1563 -1200.47 PRESSAVG: 1932700 772.738 88.354 18.5629 88.354 418.966 -49.9278 23.4844 -43.2239 -1245.19 GPRESSAVG: 1932700 782.628 91.7396 16.2716 95.8522 414.756 -57.012 17.2639 -35.9501 -1247.83 ENERGY: 1932700 6484.1469 12126.6097 5020.7413 252.7158 -113507.4544 1293.0562 1.1338 0.0000 35361.6815 -52967.3691 309.8171 -88329.0506 -52783.5767 308.8103 -12185.5051 -138.1383 456904.3882 -17.8281 -16.8167 SMD 1932800 -23.7918 -3.40847 -13.9698 0 -0 1.37444 PRESSURE: 1932800 -10935.1 583.781 199.639 583.781 -11439 -55.6525 200.705 -52.6309 -12690.2 GPRESSURE: 1932800 1011.41 276.699 72.2859 293.9 702.169 -62.8945 197.631 -155.185 -593.26 PRESSAVG: 1932800 686.633 141.754 121.922 141.754 332.722 4.01067 128.206 8.48036 -1083.06 GPRESSAVG: 1932800 689.261 138.199 117.822 131.865 343.299 1.62713 130.706 8.58364 -1080.81 ENERGY: 1932800 6373.2208 12264.7863 5076.1035 245.5286 -113643.7481 1466.7719 0.8159 0.0000 35200.1360 -53016.3850 308.4017 -88216.5210 -52830.1219 309.6059 -11688.1320 373.4397 456323.9011 -21.2343 -16.0844 SMD 1932900 -23.2946 -2.95837 -14.2798 0 -0 22.8414 PRESSURE: 1932900 -11289.1 -70.0054 151.206 -70.0054 -12378.6 -63.9205 143.671 -60.886 -13737.5 GPRESSURE: 1932900 696.573 -66.3407 -63.1796 -77.1103 -194.71 -80.5601 122.231 113.573 -1544.55 PRESSAVG: 1932900 791.953 234.477 7.55862 234.477 312.477 25.7301 13.0923 25.6037 -1127.38 GPRESSAVG: 1932900 789.184 241.788 6.44965 235.049 316.237 33.8235 3.92693 31.1782 -1126.64 ENERGY: 1932900 6444.5397 12065.0579 5079.8063 231.1085 -113022.9040 812.1658 0.3306 0.0000 35362.5381 -53027.3570 309.8246 -88389.8951 -52840.5736 309.0768 -12468.3798 -347.5625 456503.4277 -7.6494 -7.0723 SMD 1933000 -22.4845 -3.48072 -14.34 0 -0 26.9589 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1933000 -11420.3 244.432 435.389 244.432 -11820.1 67.0302 438.618 68.9854 -13743.1 GPRESSURE: 1933000 621.454 91.2554 274.736 189.553 322.912 71.6092 313.03 99.3801 -1653.93 PRESSAVG: 1933000 762.002 124.827 135.741 124.827 462.221 69.1272 129.065 71.6175 -1213.75 GPRESSAVG: 1933000 770.664 116.794 135.442 132.591 453.706 64.4871 139.152 72.9497 -1209.53 TIMING: 1933000 CPU: 44992.9, 0.0234106/step Wall: 44992.9, 0.0234106/step, 26.4475 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1933000 6384.1610 12311.0521 5057.7951 242.7085 -113266.1190 1007.3169 0.1641 0.0000 35282.8001 -52980.1211 309.1260 -88262.9213 -52788.5397 309.5514 -12327.8317 -236.5206 455372.8766 3.4913 4.9463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1933000 WRITING COORDINATES TO DCD FILE AT STEP 1933000 WRITING COORDINATES TO RESTART FILE AT STEP 1933000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1933000 FINISHED WRITING RESTART VELOCITIES SMD 1933100 -21.924 -3.41417 -14.4811 0 -0 36.6953 PRESSURE: 1933100 -11729.9 168.581 251.06 168.581 -11520.1 -81.5486 253.156 -78.6853 -13086.1 GPRESSURE: 1933100 782.865 47.7586 195.641 113.088 843.986 4.94158 135.08 -207.564 -1149.26 PRESSAVG: 1933100 754.282 200.301 235.868 200.301 496.759 108.387 239.1 110.534 -1272.09 GPRESSAVG: 1933100 754.264 200.058 234.395 195.206 493.713 103.784 228.817 105.138 -1275.22 ENERGY: 1933100 6269.7852 12261.6346 5089.7559 237.6299 -113104.5079 1036.4147 0.5215 0.0000 35220.0616 -52988.7046 308.5763 -88208.7662 -52795.9053 309.2361 -12112.0199 159.1959 455411.4776 -7.0154 -9.0824 SMD 1933200 -21.9382 -3.53579 -14.6013 0 -0 44.9771 PRESSURE: 1933200 -11708.1 516.093 230.011 516.093 -12357.7 344.28 222.176 339.442 -13141.7 GPRESSURE: 1933200 635.415 425.965 -39.6994 215.239 166.933 195.958 137.274 107.86 -944.993 PRESSAVG: 1933200 860.222 128.28 25.5656 128.28 498.539 224.323 22.5094 222.773 -1220.04 GPRESSAVG: 1933200 854.289 140.98 41.6226 121.499 505.171 218.979 27.0632 219.599 -1225.12 ENERGY: 1933200 6423.8883 12147.3920 5058.6907 232.6313 -113363.6139 1119.6596 1.1232 0.0000 35337.8411 -53042.3877 309.6082 -88380.2288 -52860.8552 308.6596 -12402.4787 -47.5482 455658.7819 46.2413 44.7789 SMD 1933300 -22.5714 -3.9417 -14.7094 0 -0 52.412 PRESSURE: 1933300 -11652 345.379 31.3397 345.379 -11944.5 266.752 29.212 267.508 -13487.9 GPRESSURE: 1933300 428.869 123.559 87.1271 206.613 54.069 91.2743 -7.36938 159.763 -1369.79 PRESSAVG: 1933300 718.707 100.034 164.341 100.034 406.297 114.423 160.229 112.529 -1180.13 GPRESSAVG: 1933300 712.631 93.548 159.553 107.935 404.263 124.167 161.94 109.341 -1175.24 ENERGY: 1933300 6447.6311 12300.3867 5109.8281 244.3512 -113141.9183 994.1889 1.1822 0.0000 35027.3955 -53016.9545 306.8883 -88044.3500 -52835.2822 308.8287 -12361.4684 -295.6183 456685.4375 -18.3757 -19.4503 SMD 1933400 -23.2045 -3.55195 -14.5229 0 -0 39.3881 PRESSURE: 1933400 -10867.7 134.392 142.744 134.392 -11394.1 332.558 152.504 333.437 -13063.4 GPRESSURE: 1933400 1180.87 218.687 33.2636 128.301 811.001 258.575 329.708 214.87 -1031.33 PRESSAVG: 1933400 877.506 217.847 141.852 217.847 366.375 105.985 147.08 108.023 -1169.68 GPRESSAVG: 1933400 876.017 224.093 141.86 217.937 366.71 106.547 149.59 117.184 -1167.01 ENERGY: 1933400 6353.3783 12176.1493 5108.9974 246.3777 -113363.3940 1219.7375 0.9584 0.0000 35277.6755 -52980.1198 309.0811 -88257.7953 -52791.3651 309.2099 -11775.0791 320.1774 455689.1614 24.7323 25.2392 SMD 1933500 -23.8355 -3.27264 -14.1965 0 -0 16.6436 PRESSURE: 1933500 -11547.5 462.14 261.868 462.14 -12105.8 93.525 274.268 91.6651 -13318.2 GPRESSURE: 1933500 486.534 348.453 64.8055 257.606 130.866 -61.5263 254.723 -124.718 -1154.47 PRESSAVG: 1933500 907.304 127.665 165.888 127.665 368.509 4.58318 172.706 4.59459 -1268.38 GPRESSAVG: 1933500 914.646 121.032 169.672 131.573 370.308 -0.931782 168.788 9.87429 -1271.78 ENERGY: 1933500 6419.4085 12347.1036 5056.2057 240.9469 -113332.7009 1114.6953 1.8702 0.0000 35169.0166 -52983.4541 308.1291 -88152.4707 -52798.6367 309.4630 -12323.8420 -179.0242 456682.4563 2.4776 4.3927 SMD 1933600 -23.6365 -3.10335 -14.0973 0 -0 9.67891 PRESSURE: 1933600 -11835.2 412.376 238.468 412.376 -12092.9 73.0323 253.151 80.5717 -12835.6 GPRESSURE: 1933600 534.603 31.4695 162.508 133.132 126.791 -13.8222 284.341 -21.4609 -941.252 PRESSAVG: 1933600 806.279 238.584 168.023 238.584 383.487 57.5718 182.96 60.3526 -1185.55 GPRESSAVG: 1933600 811.625 230.687 158.775 241.002 378.659 62.9611 183.3 58.3669 -1186.32 ENERGY: 1933600 6439.5115 12191.0853 5080.8654 265.8517 -113138.9625 1223.3474 1.7702 0.0000 35002.5001 -52934.0309 306.6701 -87936.5310 -52743.2813 308.5498 -12254.5755 -93.2858 456249.3269 1.4061 1.3209 SMD 1933700 -23.0738 -2.81356 -13.9438 0 0 -1.05412 PRESSURE: 1933700 -10819.3 443.889 -329.705 443.889 -11803 -43.6721 -319.285 -30.137 -14186.3 GPRESSURE: 1933700 990.31 203.349 -225.19 302.12 352.657 -168.139 -76.1973 -86.5673 -1761.26 PRESSAVG: 1933700 895.183 124.162 49.8545 124.162 395.712 -0.927189 62.5127 10.1373 -1255.25 GPRESSAVG: 1933700 890.854 117.721 52.7583 120.076 398.774 -0.382338 66.108 3.28091 -1254.87 ENERGY: 1933700 6401.7763 12235.8541 5064.6002 245.8182 -113424.0926 1298.8555 1.6195 0.0000 35284.3853 -52891.1837 309.1398 -88175.5689 -52708.5262 308.4774 -12269.5378 -139.4307 456157.4354 11.8822 11.5855 SMD 1933800 -22.9153 -2.93569 -14.1775 0 -0 15.1133 PRESSURE: 1933800 -11339 -333.3 14.4504 -333.3 -12055.2 -290.813 31.3989 -281.743 -13982.3 GPRESSURE: 1933800 577.154 -187.345 30.268 -227.637 220.589 -36.9168 128.163 -175.617 -1634.38 PRESSAVG: 1933800 977.425 126.966 177.283 126.966 393.855 70.972 190.722 86.4221 -1389.32 GPRESSAVG: 1933800 966.855 139.378 168.82 125.334 402.902 62.0677 185.527 91.726 -1378.24 ENERGY: 1933800 6491.0162 12146.1101 5047.3010 239.6289 -113567.2596 1376.1234 3.5487 0.0000 35369.9586 -52893.5727 309.8896 -88263.5313 -52709.9158 309.6219 -12458.8737 -278.8792 456078.4900 -6.0118 -2.8271 SMD 1933900 -23.1916 -2.94326 -14.7285 0 -0 53.3254 PRESSURE: 1933900 -11179.4 100.405 369.681 100.405 -11464.3 -213.743 373.1 -209.791 -12939.7 GPRESSURE: 1933900 939.917 12.123 229.241 -115.818 535.346 -72.8814 155.074 -205.791 -793.699 PRESSAVG: 1933900 739.627 164.409 149.045 164.409 425.581 11.3004 158.824 18.9852 -1143.65 GPRESSAVG: 1933900 748.174 161.302 148.036 168.361 419.81 21.4107 158.518 14.5354 -1152.22 ENERGY: 1933900 6519.8763 12300.7844 5081.5663 231.3734 -113540.2508 1355.1271 3.0145 0.0000 35165.0164 -52883.4923 308.0940 -88048.5087 -52700.8013 309.3999 -11861.1460 227.1878 455858.3492 7.1846 5.2539 SMD 1934000 -23.0398 -2.91472 -14.9383 0 -0 67.83 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1934000 -10838.6 -68.8326 192.267 -68.8326 -11810.3 56.5253 195.392 56.7156 -13072 GPRESSURE: 1934000 1278.53 14.8724 -18.7883 12.5795 493.349 -85.0254 79.4192 -53.3957 -910.898 PRESSAVG: 1934000 764.087 95.3363 197.315 95.3363 388.756 21.889 204.837 23.709 -1203.42 GPRESSAVG: 1934000 764.034 103.822 201.007 84.9207 391.281 11.2601 199.952 32.3092 -1204.1 TIMING: 1934000 CPU: 45016.1, 0.0232303/step Wall: 45016.1, 0.0232303/step, 26.2373 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1934000 6387.3944 12209.4011 5089.6291 252.8035 -113386.4718 1259.1733 1.8411 0.0000 35308.4647 -52877.7645 309.3508 -88186.2293 -52690.4635 309.2988 -11906.9689 286.9953 455924.4490 -16.8582 -16.2602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1934000 WRITING COORDINATES TO DCD FILE AT STEP 1934000 WRITING COORDINATES TO RESTART FILE AT STEP 1934000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1934000 FINISHED WRITING RESTART VELOCITIES SMD 1934100 -22.961 -3.00565 -15.1423 0 -0 81.9352 PRESSURE: 1934100 -11168 450.465 347.74 450.465 -11958.5 181.278 361.272 187.572 -13948.9 GPRESSURE: 1934100 748.56 306.976 216.106 399.746 329.008 21.3049 277.96 192.492 -1489.14 PRESSAVG: 1934100 742.16 117.297 141.099 117.297 413.299 65.2941 148.447 68.4 -1162.43 GPRESSAVG: 1934100 749.863 106.536 143.678 136.187 411.87 73.5646 157.435 60.3562 -1168.35 ENERGY: 1934100 6479.6568 12273.4930 5095.8384 246.9586 -113066.5292 1063.0940 2.3063 0.0000 35096.5053 -52808.6767 307.4938 -87905.1820 -52626.6989 309.6958 -12358.4934 -137.1893 455563.8760 -2.3235 -2.2041 SMD 1934200 -22.6161 -3.00205 -14.7336 0 -0 53.4721 PRESSURE: 1934200 -11697.6 374.508 156.832 374.508 -11617.5 -10.1129 154.162 3.06171 -13365.5 GPRESSURE: 1934200 531.704 363.822 -29.2084 246.335 806.482 -44.4879 -11.7642 -87.7654 -1032.96 PRESSAVG: 1934200 874.865 219.874 165.769 219.874 439.483 46.297 168.93 54.9622 -1297.05 GPRESSAVG: 1934200 871.515 219.446 157.834 212.688 437.314 45.8745 163.114 53.1701 -1287.54 ENERGY: 1934200 6411.0783 12269.6185 5088.8253 248.4650 -113605.0749 1361.0768 2.9983 0.0000 35397.4696 -52825.5432 310.1306 -88223.0127 -52642.8592 310.4940 -12226.8658 101.7404 455304.6840 5.7659 7.0971 SMD 1934300 -22.9323 -2.62876 -14.5962 0 -0 43.8565 PRESSURE: 1934300 -11658.5 39.5036 342.45 39.5036 -11485.4 360.588 337.564 372.801 -13537.2 GPRESSURE: 1934300 795.822 107.882 56.3674 208.035 976.326 219.234 164.637 254.331 -1091.06 PRESSAVG: 1934300 729.846 142.765 24.3056 142.765 489.628 63.0831 16.8765 77.016 -1200.14 GPRESSAVG: 1934300 732.654 145.298 40.2984 146.446 482.362 63.2057 18.9929 67.6362 -1200.86 ENERGY: 1934300 6379.8764 12250.1074 5128.2428 241.6190 -113011.2181 1059.1817 4.5949 0.0000 35173.0799 -52774.5159 308.1647 -87947.5958 -52581.5993 308.9982 -12227.0472 227.0280 456682.9484 6.4446 4.7189 SMD 1934400 -23.0501 -2.29549 -14.9978 0 -0 71.6912 PRESSURE: 1934400 -11748.3 286.606 42.8542 286.606 -11615.4 -103.915 39.844 -91.5056 -13570.3 GPRESSURE: 1934400 363.175 211.464 102.116 247.91 373.975 26.0197 0.636226 39.528 -1333.38 PRESSAVG: 1934400 601.853 165.187 130.59 165.187 477.061 50.1496 128.147 63.3478 -1037.24 GPRESSAVG: 1934400 601.316 179.145 128.287 162.412 471.652 46.7316 137.016 74.9377 -1041.76 ENERGY: 1934400 6401.6066 12373.2144 5081.6929 243.5598 -113103.1305 1127.9408 2.0620 0.0000 35143.2260 -52729.8279 307.9031 -87873.0540 -52545.3910 310.0083 -12311.3417 -198.7435 456630.5098 13.8897 10.4010 SMD 1934500 -22.7078 -1.79224 -14.7578 0 -0 54.9455 PRESSURE: 1934500 -11563.1 388.206 413.928 388.206 -11810.2 306.274 415.815 308.474 -13577.7 GPRESSURE: 1934500 337.372 171.776 326.614 198.742 180.764 93.5601 271.334 142.151 -1500.22 PRESSAVG: 1934500 608.266 161.817 -1.46907 161.817 478.016 61.337 -3.87996 69.4433 -1130.01 GPRESSAVG: 1934500 600.786 148.919 -9.98243 150.267 488.722 57.9664 -14.4675 80.3312 -1132.61 ENERGY: 1934500 6379.1994 12432.0323 5041.3124 231.3206 -113162.6093 995.2448 1.5047 0.0000 35449.5587 -52632.4363 310.5870 -88081.9950 -52447.3290 310.3428 -12316.9876 -327.3630 456284.8717 -14.5759 -14.3673 SMD 1934600 -22.4829 -1.87856 -14.4638 0 -0 34.4507 PRESSURE: 1934600 -11767.7 43.3907 175.073 43.3907 -11865.2 126.075 166.535 122.48 -13431 GPRESSURE: 1934600 528.509 18.8119 138.379 16.1637 374.918 85.3683 235.725 29.7907 -1236.88 PRESSAVG: 1934600 741.187 165.717 -0.0924507 165.717 402.786 49.627 -6.69752 50.2719 -1102.17 GPRESSAVG: 1934600 740.205 156.701 9.99386 167.218 408.078 50.2997 -1.33419 43.8124 -1103.77 ENERGY: 1934600 6389.4789 12423.7590 5047.4244 265.5672 -113128.3988 1088.7939 1.1655 0.0000 35271.0472 -52641.1625 309.0230 -87912.2098 -52459.9370 310.3816 -12354.6417 -111.1506 455606.0515 13.9356 14.8390 SMD 1934700 -22.9357 -2.0541 -14.2642 0 -0 20.5085 PRESSURE: 1934700 -11352.5 -60.5722 206.566 -60.5722 -11979.2 261.31 211.707 245.676 -13364.2 GPRESSURE: 1934700 680.218 -109.251 106.295 -21.1987 288.723 118.915 11.2945 94.9114 -1373.47 PRESSAVG: 1934700 641.791 57.1127 52.029 57.1127 397.675 109.506 52.6378 99.7031 -1032.4 GPRESSAVG: 1934700 650.314 78.4794 38.5628 60.5915 390.344 112.703 40.9478 94.802 -1032.45 ENERGY: 1934700 6402.0257 12378.7993 5085.3619 243.8561 -113047.5484 1017.8354 0.9346 0.0000 35292.0202 -52626.7152 309.2067 -87918.7353 -52439.5984 310.5318 -12231.9544 -134.8423 455822.2387 2.3564 2.7352 SMD 1934800 -22.406 -2.80063 -14.1368 0 -0 11.5864 PRESSURE: 1934800 -11043.7 338.72 302.024 338.72 -11625.7 70.6818 304.011 59.8031 -13007.6 GPRESSURE: 1934800 871.506 275.26 247.036 275.514 464.032 111.052 419.569 -61.6722 -1000.66 PRESSAVG: 1934800 749.942 161.761 74.4893 161.761 407.332 50.7747 72.8361 38.4426 -1124.01 GPRESSAVG: 1934800 744.261 154.487 77.2013 164.161 417.666 40.2984 76.0363 49.6682 -1120.01 ENERGY: 1934800 6514.5933 12140.1996 5082.5470 245.9308 -113114.9941 1171.5035 1.1621 0.0000 35294.7274 -52664.3303 309.2305 -87959.0577 -52485.4195 309.9611 -11892.3546 111.6253 455350.7990 11.0878 13.9713 SMD 1934900 -22.1646 -3.58255 -14.2605 0 -0 20.1145 PRESSURE: 1934900 -11417.3 44.5828 179.596 44.5828 -11803.3 -12.1271 180.284 -10.8349 -13527.9 GPRESSURE: 1934900 961.376 29.4379 97.2556 56.2589 685.284 76.6222 -30.6872 -72.1947 -1061.73 PRESSAVG: 1934900 677.448 51.1964 105.11 51.1964 389.117 -47.5799 105.606 -52.7097 -1081.55 GPRESSAVG: 1934900 678.865 54.8547 121.023 52.4717 390.014 -30.9485 103.644 -58.8615 -1073.04 ENERGY: 1934900 6281.0864 12227.9719 5100.0984 256.8183 -113111.9550 1167.4977 1.7746 0.0000 35345.9876 -52730.7202 309.6796 -88076.7078 -52536.6118 310.5518 -12249.4785 194.9767 455878.2243 -4.9936 -1.3875 SMD 1935000 -22.5656 -3.98441 -14.5548 0 -0 40.4957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1935000 -11542 23.0972 -164.906 23.0972 -12329 114.056 -178.769 117.597 -14332.4 GPRESSURE: 1935000 705.865 -104.943 -284.607 -36.099 228.763 264.044 -195.061 -7.78687 -1732.67 PRESSAVG: 1935000 659.443 101.058 22.9684 101.058 558.387 5.00664 16.6168 5.42037 -1209.2 GPRESSAVG: 1935000 656.656 96.7883 11.7169 93.0071 549.634 -4.21218 27.6388 6.37287 -1207.52 TIMING: 1935000 CPU: 45039.4, 0.0232607/step Wall: 45039.4, 0.0232607/step, 26.2652 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1935000 6292.3864 12322.4010 5041.3188 246.6644 -113004.3398 1149.8840 1.5065 0.0000 35242.4885 -52707.6902 308.7728 -87950.1787 -52519.0273 309.5779 -12734.4958 -266.0156 456691.1061 2.8752 -0.4103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1935000 WRITING COORDINATES TO DCD FILE AT STEP 1935000 WRITING COORDINATES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART VELOCITIES SMD 1935100 -22.6849 -4.03148 -14.4424 0 -0 32.6146 PRESSURE: 1935100 -11570.2 272.326 164.368 272.326 -11847.5 -151.503 160.706 -147.697 -13537.9 GPRESSURE: 1935100 702.857 23.8607 -75.0678 147.961 502.828 -68.5218 139.897 -215.956 -1149.09 PRESSAVG: 1935100 668.552 139.919 16.3053 139.919 476.87 14.8316 8.59372 19.5163 -1139.65 GPRESSAVG: 1935100 666.079 143.04 20.8509 145.55 475.591 28.3285 -0.22862 15.2589 -1147.73 ENERGY: 1935100 6374.8900 12329.4032 5008.2457 242.0344 -113400.6306 1320.6611 2.5771 0.0000 35312.1824 -52810.6368 309.3834 -88122.8192 -52627.7194 309.9345 -12318.5399 18.8653 456393.6084 1.9226 -2.0183 SMD 1935200 -22.4294 -3.90464 -14.0178 0 -0 3.0404 PRESSURE: 1935200 -11288.4 521.28 497.891 521.28 -11359 -222.168 501.489 -219.955 -12994.8 GPRESSURE: 1935200 1063.42 179.711 303.127 369.734 609.869 -251.743 470.725 -78.964 -690.466 PRESSAVG: 1935200 666.31 127.954 159.907 127.954 482.403 -55.6645 162.285 -52.2143 -1176.12 GPRESSAVG: 1935200 669.959 124.996 148.586 130.694 475.923 -65.0442 183.473 -46.1379 -1175.33 ENERGY: 1935200 6386.4297 12170.1470 5024.9224 247.2792 -113100.7992 1234.4113 1.4814 0.0000 35207.8741 -52828.2541 308.4695 -88036.1282 -52642.7535 310.2014 -11880.7292 327.6080 455805.1989 -9.1345 -9.8167 SMD 1935300 -21.9405 -3.63916 -13.8427 0 0 -9.19383 PRESSURE: 1935300 -11715.9 255.546 13.9486 255.546 -11581.1 -53.1142 26.4511 -49.9382 -13594 GPRESSURE: 1935300 435.913 143.286 -41.2078 101.43 203.496 2.08211 70.6244 58.3125 -1397.21 PRESSAVG: 1935300 647.502 141.451 78.3186 141.451 459.399 31.215 85.0011 32.0006 -1183.81 GPRESSAVG: 1935300 655.278 133.075 88.1262 146.472 461.47 26.9232 66.9367 32.2711 -1187.2 ENERGY: 1935300 6340.3631 12064.3837 5089.7914 244.7960 -113233.8639 1277.3017 0.9178 0.0000 35337.0611 -52879.2490 309.6014 -88216.3101 -52689.9403 308.6953 -12296.9996 -252.5997 456600.5290 -25.6361 -23.4851 SMD 1935400 -21.953 -4.08054 -14.0433 0 -0 4.67815 PRESSURE: 1935400 -11765.3 59.7653 63.4311 59.7653 -11750 -69.858 69.1164 -65.8321 -13173.2 GPRESSURE: 1935400 326.754 13.6757 -116.896 6.91477 144.998 -16.8129 56.0073 -135.596 -1403.45 PRESSAVG: 1935400 693.618 142.488 129.294 142.488 499.28 8.18587 138.307 11.8846 -1087.08 GPRESSAVG: 1935400 695.361 146.12 133.033 147.157 496.626 12.275 134.467 9.28562 -1088.1 ENERGY: 1935400 6369.4949 12208.1475 5019.0369 244.6276 -112881.1985 884.5264 1.1639 0.0000 35286.8481 -52867.3532 309.1614 -88154.2014 -52685.7448 309.1801 -12229.4818 -310.5661 456422.6125 35.2724 34.6303 SMD 1935500 -22.4164 -3.99684 -14.2455 0 -0 18.6539 PRESSURE: 1935500 -10609.9 247.087 187.255 247.087 -11636.1 269.104 187.778 280.017 -13264.1 GPRESSURE: 1935500 1397.59 37.1883 -36.3007 -177.243 460.905 293.228 86.0487 203.692 -1004.24 PRESSAVG: 1935500 641.559 67.3279 97.6779 67.3279 403.457 193.658 100.445 199.011 -1076.25 GPRESSAVG: 1935500 638.213 76.9528 82.3565 60.6112 415.91 188.439 104.407 198.277 -1076.85 ENERGY: 1935500 6231.3728 12283.5050 5051.0950 247.6836 -113256.6647 1203.9576 2.0848 0.0000 35333.4401 -52903.5258 309.5696 -88236.9659 -52713.0590 309.9684 -11836.7088 284.7510 454586.4283 -10.4119 -7.5769 SMD 1935600 -22.3893 -3.58751 -14.2839 0 -0 21.2541 PRESSURE: 1935600 -11331.6 384.063 456.785 384.063 -10990.9 -188.047 454.706 -185.147 -12829.8 GPRESSURE: 1935600 1024.02 101.413 331.619 260.926 1011.56 -17.1649 213.594 -47.1655 -827.126 PRESSAVG: 1935600 718.427 92.3917 146.854 92.3917 482.272 -4.37702 149.785 3.28821 -1225.55 GPRESSAVG: 1935600 720.105 76.6556 155.188 90.3179 475.856 0.945633 150.437 -7.60336 -1220.32 ENERGY: 1935600 6236.6740 12154.0762 5083.0630 244.1683 -113290.6525 1078.1380 1.3433 0.0000 35491.7851 -53001.4045 310.9569 -88493.1896 -52807.0339 309.6260 -11717.4008 402.8189 455086.9169 -8.2851 -8.1193 SMD 1935700 -22.2776 -3.59559 -13.8963 0 0 -5.7472 PRESSURE: 1935700 -12294.9 -100.592 381.569 -100.592 -11832 13.2506 382.327 9.0542 -13244 GPRESSURE: 1935700 180.815 40.8036 288.672 -61.4284 299.76 142.297 219.578 27.702 -1409 PRESSAVG: 1935700 550.61 76.3837 215.632 76.3837 559.97 82.5385 214.899 83.1143 -1068.45 GPRESSAVG: 1935700 550.904 80.7987 212.474 74.0318 548.035 90.8893 226.437 85.0022 -1069.27 ENERGY: 1935700 6438.9334 12195.0430 5070.3657 255.4407 -113267.2868 1096.9119 1.3189 0.0000 35272.9102 -52936.3629 309.0393 -88209.2731 -52745.1246 308.9432 -12456.9499 -309.4746 454604.4037 14.0427 9.8880 SMD 1935800 -22.599 -4.02406 -13.717 0 0 -18.2727 PRESSURE: 1935800 -11960.1 175.006 386.778 175.006 -12180.7 -138.856 393.778 -139.236 -13193.1 GPRESSURE: 1935800 255.363 193.91 160.107 87.9405 75.5192 61.1244 294.726 -109.34 -1522.23 PRESSAVG: 1935800 723.992 -30.0582 42.1652 -30.0582 384.897 -22.1087 45.9596 -20.1442 -1150.18 GPRESSAVG: 1935800 726.806 -29.7845 56.2857 -29.6094 390.844 -28.3405 33.5928 -7.41274 -1149.55 ENERGY: 1935800 6395.6642 12129.9949 5054.0145 248.6018 -113248.3619 1044.6117 1.2420 0.0000 35456.7330 -52917.4997 310.6498 -88374.2327 -52733.6734 309.4598 -12444.6348 -397.1176 455985.4312 -13.7635 -10.6322 SMD 1935900 -22.9428 -4.60858 -13.4479 0 0 -37.0418 PRESSURE: 1935900 -11215.9 130.424 86.4108 130.424 -11480.6 -3.5336 86.0326 -7.97574 -13152.9 GPRESSURE: 1935900 746.695 78.7578 -18.1588 33.54 562.401 95.0965 -85.9093 48.8206 -1062.88 PRESSAVG: 1935900 589.753 55.9535 179.784 55.9535 502.595 131.096 184.303 127.203 -1075.15 GPRESSAVG: 1935900 583.704 50.7764 161.833 56.3019 503.145 132.583 178.249 117.514 -1072.04 ENERGY: 1935900 6453.1640 12180.3648 5036.0209 243.8584 -113100.9554 1136.6745 1.8700 0.0000 35058.7044 -52990.2985 307.1626 -88049.0029 -52813.1282 309.2442 -11949.7887 82.0727 456453.0937 5.7330 4.9346 SMD 1936000 -22.9731 -5.08353 -13.5615 0 0 -29.2169 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1936000 -11726.7 165.203 164.679 165.203 -11790.5 94.3329 166.602 92.6048 -13325.4 GPRESSURE: 1936000 614.339 32.706 123.132 120.255 228.122 51.0813 227.3 86.9545 -1216.62 PRESSAVG: 1936000 825.82 142.469 100.235 142.469 385.985 8.50524 102.142 5.78549 -1199.9 GPRESSAVG: 1936000 827.011 140.335 107.891 143.704 394.409 5.96785 106.678 12.021 -1203.73 TIMING: 1936000 CPU: 45062.7, 0.0233248/step Wall: 45062.7, 0.0233248/step, 26.3311 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1936000 6416.2298 12193.7504 5024.2728 267.2650 -113306.0382 1332.3646 1.5830 0.0000 35131.2216 -52939.3510 307.7979 -88070.5725 -52755.9280 308.5121 -12280.8795 -124.7208 455551.0946 3.9697 5.8964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1936000 WRITING COORDINATES TO DCD FILE AT STEP 1936000 WRITING COORDINATES TO RESTART FILE AT STEP 1936000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1936000 FINISHED WRITING RESTART VELOCITIES SMD 1936100 -22.8452 -5.23971 -13.896 0 0 -6.04145 PRESSURE: 1936100 -11307 50.593 -38.4508 50.593 -12046.1 377.99 -38.3287 378.226 -13454.3 GPRESSURE: 1936100 1054.27 -13.3526 -70.6949 67.7511 305.054 128.565 -117.156 107.34 -1062.79 PRESSAVG: 1936100 791.335 54.505 145.971 54.505 365.231 92.4113 144.091 91.7547 -1180.52 GPRESSAVG: 1936100 794.793 63.8439 158.203 49.9899 365.047 91.5161 137.803 87.2527 -1178.04 ENERGY: 1936100 6371.9414 12189.4524 5030.5408 249.2149 -113211.8350 1086.4391 1.1629 0.0000 35301.8515 -52981.2321 309.2929 -88283.0836 -52790.7362 308.5705 -12269.1141 98.8469 456106.0918 -7.9845 -6.0667 SMD 1936200 -22.4546 -4.99637 -13.2946 0 0 -47.8987 PRESSURE: 1936200 -11542.7 106.169 -96.4067 106.169 -12105 -160.202 -95.5306 -149.675 -13651.3 GPRESSURE: 1936200 689.959 126.113 1.00494 34.7321 215.098 14.3444 23.1131 -122.77 -1606.87 PRESSAVG: 1936200 893.25 101.091 185.042 101.091 326.999 40.8107 182.638 49.9736 -1198.14 GPRESSAVG: 1936200 889.602 96.6668 166.644 95.7592 324.926 48.358 187.788 48.3836 -1199.83 ENERGY: 1936200 6383.7486 12255.8056 5059.1585 246.9185 -113060.8943 1053.1561 2.0207 0.0000 35004.4664 -53055.6200 306.6874 -88060.0864 -52870.4545 308.4033 -12433.0043 -233.9381 456088.1767 7.3691 4.9004 LDB: ============= START OF LOAD BALANCING ============== 45111.8 LDB: ============== END OF LOAD BALANCING =============== 45111.8 SMD 1936300 -22.8039 -4.33644 -13.1903 0 0 -55.2117 PRESSURE: 1936300 -12065 189.206 144.616 189.206 -12377.7 173.932 155.927 176.417 -13592.9 GPRESSURE: 1936300 618.229 70.6527 250.24 139.406 147.079 -72.0639 230.841 33.0586 -1225.17 PRESSAVG: 1936300 862.745 26.77 118.159 26.77 341.53 12.3846 122.054 19.6805 -1219.67 GPRESSAVG: 1936300 856.618 38.8694 112.819 29.3368 338.04 7.59945 136.327 17.5235 -1218.73 ENERGY: 1936300 6402.5166 12195.0884 5001.2137 251.9664 -113212.7886 1205.2517 1.8190 0.0000 35122.7977 -53032.1352 307.7241 -88154.9329 -52847.3830 307.9629 -12678.5012 -153.2861 456104.1510 -5.1320 -8.0244 LDB: ============= START OF LOAD BALANCING ============== 45114.1 LDB: TIME 45114.1 LOAD: AVG 1.53679 MAX 1.60158 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25427 LDB: TIME 45114.1 LOAD: AVG 1.53679 MAX 1.60158 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25427 LDB: ============== END OF LOAD BALANCING =============== 45114.1 SMD 1936400 -22.8374 -3.93761 -13.0826 0 0 -62.7667 PRESSURE: 1936400 -11641.6 311.236 -176.794 311.236 -11662.2 214.073 -169.956 204.852 -12925.2 GPRESSURE: 1936400 752.394 230.179 -100.166 122.895 632.732 52.5065 -45.65 -12.9846 -875.667 PRESSAVG: 1936400 771.687 89.6675 51.8555 89.6675 383.733 134.734 58.5833 131.597 -1075.76 GPRESSAVG: 1936400 767.951 75.7455 53.0087 88.8831 376.152 128.162 50.8463 128.465 -1074.65 ENERGY: 1936400 6349.5189 12306.6589 5016.9285 242.4350 -113260.9337 1031.1856 2.2226 0.0000 35219.7824 -53092.2017 308.5738 -88311.9841 -52907.6756 309.3369 -12076.3218 169.8195 456172.6761 26.5537 23.1506 SMD 1936500 -23.0304 -4.47439 -13.5923 0 0 -27.4216 PRESSURE: 1936500 -11257.2 -80.743 84.3 -80.743 -11820.2 572.754 95.4025 569.203 -13139.4 GPRESSURE: 1936500 701.95 -15.6386 -17.2432 -45.3047 284.886 330.21 41.9025 510.756 -1104.57 PRESSAVG: 1936500 602.073 120.337 23.3553 120.337 347.301 91.825 32.5949 87.3259 -1081.34 GPRESSAVG: 1936500 613.228 117.752 31.8096 129.601 349.922 101.431 31.1559 84.4071 -1096.58 ENERGY: 1936500 6372.4796 12168.1948 5005.8195 256.9644 -113353.0448 1186.6814 3.0745 0.0000 35208.8607 -53150.9700 308.4781 -88359.8306 -52959.3597 308.2690 -12072.2725 -39.2431 455944.6027 -43.9900 -44.4760 SMD 1936600 -23.0077 -4.33743 -14.3188 0 -0 22.9817 PRESSURE: 1936600 -11950.2 87.5959 -95.5049 87.5959 -12115.4 488.559 -84.9093 482.976 -13364.4 GPRESSURE: 1936600 426.249 71.6874 -79.8097 183.032 160.461 387.319 16.7755 291.755 -1152.47 PRESSAVG: 1936600 789.073 30.0119 66.0059 30.0119 397.422 231.347 74.202 223.777 -1164.44 GPRESSAVG: 1936600 793.09 34.0628 64.6962 29.8924 399.566 221.359 86.1411 231.852 -1156.32 ENERGY: 1936600 6379.9592 12213.8648 5042.0425 248.3315 -113385.4987 1087.7527 1.8298 0.0000 35278.2729 -53133.4454 309.0863 -88411.7183 -52947.6013 309.1108 -12476.6579 -188.5868 456290.2614 7.3532 12.1116 SMD 1936700 -22.7715 -4.39203 -14.6362 0 -0 44.9703 PRESSURE: 1936700 -11390.8 186.686 -188.906 186.686 -11366.5 262.438 -182.908 253.868 -13205.7 GPRESSURE: 1936700 803.063 216.956 -219.758 -18.6703 543.1 248.175 -86.746 79.8298 -954.348 PRESSAVG: 1936700 819.435 65.7099 -22.1808 65.7099 322.858 201.944 -15.2193 192.57 -1101.77 GPRESSAVG: 1936700 814.763 63.711 -12.5892 62.877 326.17 210.255 -35.9805 194.943 -1104.74 ENERGY: 1936700 6327.3785 12188.7840 5067.6653 240.8822 -113335.5939 1087.9966 1.6295 0.0000 35220.6098 -53200.6481 308.5811 -88421.2579 -53016.1163 308.7488 -11987.6713 130.6050 456830.7640 13.5081 12.0654 SMD 1936800 -23.2464 -3.6928 -14.2526 0 -0 18.2451 PRESSURE: 1936800 -11589.8 196.952 17.6338 196.952 -11391.2 305.769 29.8524 292.949 -13093.7 GPRESSURE: 1936800 592.362 81.6078 128.423 48.0197 401.111 111.789 133.165 94.2024 -1029.83 PRESSAVG: 1936800 766.987 51.4318 -74.86 51.4318 429.011 181.978 -64.6866 171.896 -1226.89 GPRESSAVG: 1936800 760.561 62.5941 -74.9259 51.1496 432.182 174.845 -59.6964 174.396 -1227.18 ENERGY: 1936800 6379.1016 12185.6044 5011.0944 242.5635 -113185.3170 1022.1355 1.5577 0.0000 35106.9020 -53236.3579 307.5848 -88343.2599 -53052.6595 307.9217 -12024.8712 -12.1207 455923.4075 -10.2978 -11.4783 SMD 1936900 -23.4402 -2.81489 -14.1069 0 -0 8.05145 PRESSURE: 1936900 -11118.1 -108.163 -27.9492 -108.163 -11609.6 369.456 -0.94896 357.926 -13170.3 GPRESSURE: 1936900 1104.98 -104.204 25.9194 -144.275 518.737 236.588 104.02 116.737 -953.339 PRESSAVG: 1936900 760.737 -36.5474 57.703 -36.5474 502.15 174.27 78.2783 159.905 -1216.25 GPRESSAVG: 1936900 761.754 -28.7176 51.308 -41.4942 506.389 179.437 81.5395 148.482 -1211.33 ENERGY: 1936900 6471.1445 12076.1815 5025.2347 237.8820 -113487.8553 1339.0674 1.6615 0.0000 35119.2980 -53217.3858 307.6934 -88336.6838 -53033.4369 307.9560 -11966.0080 223.4598 455330.5998 15.5465 18.9367 SMD 1937000 -22.7086 -2.78041 -14.7749 0 -0 54.395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1937000 -11795.9 -109.077 179.045 -109.077 -11678.2 310.548 187.006 315.254 -13454.2 GPRESSURE: 1937000 332.876 -58.566 220.731 66.8286 274.468 223.758 265.428 427.989 -1248.78 PRESSAVG: 1937000 692.792 -57.7391 93.8649 -57.7391 439.916 241.989 103.16 242.706 -1147.48 GPRESSAVG: 1937000 700.896 -62.9605 96.1417 -44.1633 431.386 249.235 107.145 247.538 -1150.71 TIMING: 1937000 CPU: 45086, 0.0232646/step Wall: 45086, 0.0232646/step, 26.2567 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1937000 6394.0925 12158.5118 4997.4029 242.8896 -113231.6300 1036.3067 1.2250 0.0000 35102.4596 -53298.7422 307.5459 -88401.2017 -53115.7791 308.0042 -12309.4716 -213.8108 456204.3920 -4.9235 -6.1435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1937000 WRITING COORDINATES TO DCD FILE AT STEP 1937000 WRITING COORDINATES TO RESTART FILE AT STEP 1937000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1937000 FINISHED WRITING RESTART VELOCITIES SMD 1937100 -22.3311 -3.16826 -15.4912 0 -0 104.097 PRESSURE: 1937100 -11316.8 -288.537 49.0042 -288.537 -12108.3 340.032 47.9759 347.151 -13062.1 GPRESSURE: 1937100 1214.15 -323.925 92.2671 -209.934 422.116 325.864 42.0328 330.436 -886.414 PRESSAVG: 1937100 709.924 -126.661 76.1526 -126.661 444.272 263.53 79.1604 271.738 -1103.79 GPRESSAVG: 1937100 706.993 -136.8 72.7097 -133.086 442.047 251.447 77.7795 266.653 -1100.74 ENERGY: 1937100 6305.3807 12205.6320 5006.2265 234.3093 -113580.7885 1240.9616 1.0177 0.0000 35365.7633 -53221.4973 309.8528 -88587.2607 -53030.8612 308.2536 -12162.4079 249.9516 455733.6912 16.8005 16.1006 SMD 1937200 -22.4786 -4.08284 -15.3127 0 -0 91.6254 PRESSURE: 1937200 -11396 -14.2217 94.7196 -14.2217 -12239.1 449.999 96.3155 464.142 -13657.2 GPRESSURE: 1937200 838.358 30.8046 167 -173.857 124.115 424.261 162.995 395.445 -1464.85 PRESSAVG: 1937200 815.822 -143.855 135.697 -143.855 290.392 278.087 134.493 288.32 -1190.64 GPRESSAVG: 1937200 809.256 -138.529 137.496 -155.676 304.623 278.414 140.976 287.373 -1191.56 ENERGY: 1937200 6440.8573 12284.7833 4981.6599 239.6711 -113494.2575 1210.5460 1.1350 0.0000 35072.2887 -53263.3161 307.2816 -88335.6048 -53076.6220 308.8474 -12430.7475 -167.4589 456638.2209 -28.1406 -25.8928 SMD 1937300 -22.4122 -3.89532 -14.8067 0 -0 56.3987 PRESSURE: 1937300 -11637.7 394.153 -1.39086 394.153 -11430.3 596.085 -11.8261 611.787 -13284 GPRESSURE: 1937300 489.875 112.693 34.0013 98.5621 541.746 397.446 123.128 431.899 -1127.66 PRESSAVG: 1937300 791.045 -39.9691 87.4572 -39.9691 445.006 142.679 86.644 160.49 -1149.32 GPRESSAVG: 1937300 795.535 -35.2446 88.1242 -39.0559 431.81 147.403 84.1221 163.827 -1150.25 ENERGY: 1937300 6416.5119 12277.5571 5030.0512 243.8255 -113643.1991 1139.0531 1.7825 0.0000 35250.0987 -53284.3190 308.8394 -88534.4177 -53098.1066 308.8764 -12117.3441 -32.0140 454821.6286 28.9093 25.6983 SMD 1937400 -22.3512 -3.18505 -14.2034 0 -0 14.4133 PRESSURE: 1937400 -10986.2 -65.4751 210.561 -65.4751 -11634.5 422.764 199.569 437.176 -13595.2 GPRESSURE: 1937400 1298.61 -16.7554 217.743 -165.619 583.018 261.928 227.595 63.3244 -989.633 PRESSAVG: 1937400 680.295 -80.2335 102.526 -80.2335 398.45 179.269 89.366 194.289 -1096.94 GPRESSAVG: 1937400 680.678 -84.4557 108.649 -69.7102 396.803 172.83 72.3309 194.882 -1087.51 ENERGY: 1937400 6344.5783 12370.4618 5003.1910 251.2148 -113450.8360 1251.8705 0.8104 0.0000 34983.7950 -53244.9141 306.5063 -88228.7091 -53062.3602 309.0725 -12071.9765 297.3315 455166.6873 -6.0657 -3.3431 SMD 1937500 -22.3633 -2.8207 -14.2166 0 -0 15.2574 PRESSURE: 1937500 -11667.9 -141.815 377.47 -141.815 -11510.3 61.941 364.649 69.4995 -13913.3 GPRESSURE: 1937500 872.996 -72.431 363.181 -279.214 784.674 75.5573 394.681 -14.5763 -1186.66 PRESSAVG: 1937500 807.271 -112.354 152.769 -112.354 380.372 59.3436 138.419 67.369 -1204.35 GPRESSAVG: 1937500 810.525 -113.307 152.657 -107.415 388.601 62.3169 151.109 69.1909 -1200.24 ENERGY: 1937500 6315.2706 12314.8705 4989.5686 223.7458 -113592.5584 1265.7410 0.4986 0.0000 35112.7280 -53370.1352 307.6359 -88482.8633 -53184.9828 308.5367 -12363.8405 157.0044 455234.1495 -5.5700 -0.3719 SMD 1937600 -22.2726 -3.06581 -14.4396 0 -0 30.6811 PRESSURE: 1937600 -11500.5 -183.987 270.006 -183.987 -12165.1 188.931 262.545 194.097 -13286.9 GPRESSURE: 1937600 226.377 -51.4614 258.296 -152.195 -157.63 17.8008 287.869 86.1607 -1070.61 PRESSAVG: 1937600 790.508 15.6665 249.468 15.6665 290.071 79.103 236.504 83.9282 -972.538 GPRESSAVG: 1937600 783.577 30.2974 247.497 9.69443 287.986 86.6941 238.167 92.3348 -986.026 ENERGY: 1937600 6407.7252 12198.6682 5045.4445 244.4071 -113063.0889 867.4755 1.1099 0.0000 34966.7061 -53331.5523 306.3565 -88298.2584 -53146.5776 308.0348 -12317.4969 -333.9542 456334.0806 36.0135 28.5123 SMD 1937700 -22.3859 -3.13706 -14.6104 0 -0 42.4766 PRESSURE: 1937700 -11105.1 -503.021 552.825 -503.021 -11698.6 368.598 541.676 386.446 -13363.8 GPRESSURE: 1937700 1066.6 -265.014 361.006 -415.806 536.235 141.229 353.725 116.744 -914.754 PRESSAVG: 1937700 849.972 -71.9173 265.33 -71.9173 239.159 132.972 254.788 144.736 -1056.34 GPRESSAVG: 1937700 849.359 -79.5997 265.982 -74.0566 240.501 125.634 249.457 127.847 -1057.07 ENERGY: 1937700 6482.5324 12312.3632 4959.0542 255.5411 -113679.1361 1362.5884 2.5846 0.0000 34889.7010 -53414.7712 305.6819 -88304.4722 -53233.5984 308.3104 -12055.8043 229.3605 454704.1314 10.9294 10.9306 SMD 1937800 -22.7221 -3.09583 -14.6251 0 -0 43.4338 PRESSURE: 1937800 -11849.7 -139.102 314.463 -139.102 -11701.8 -27.7737 305.291 -10.6082 -13042.8 GPRESSURE: 1937800 473.086 -126.228 301.792 -127.34 392.263 55.1832 116.164 162.516 -1062.3 PRESSAVG: 1937800 811.498 -9.6939 220.165 -9.6939 301.972 39.7334 212.499 56.6783 -1138.11 GPRESSAVG: 1937800 820.353 -16.1054 210.919 -24.2097 302.085 39.9409 216.368 73.8924 -1140.04 ENERGY: 1937800 6357.4860 12272.2531 4983.2142 229.1216 -113376.2162 1134.7948 1.8106 0.0000 34974.6477 -53422.8881 306.4261 -88397.5358 -53239.5025 307.4255 -12198.0866 -65.6520 456138.3371 -8.2133 -5.8663 SMD 1937900 -22.9405 -3.36275 -14.5082 0 -0 35.2406 PRESSURE: 1937900 -11480.2 -224.864 275.663 -224.864 -11976.7 337.185 268.703 345.494 -12954.1 GPRESSURE: 1937900 661.273 -138.931 199.418 -403.386 98.7829 355.45 68.3474 364.413 -1206.99 PRESSAVG: 1937900 710.023 -33.9744 284.687 -33.9744 330.451 47.7625 272.228 60.8927 -978.439 GPRESSAVG: 1937900 708.261 -41.5293 284.59 -20.2763 327.716 45.8916 272.89 54.6871 -983.528 ENERGY: 1937900 6449.1959 12215.6129 4971.0396 226.3271 -113069.3506 1003.6078 0.9770 0.0000 34784.7161 -53417.8742 304.7620 -88202.5903 -53232.5757 307.5245 -12136.9833 -148.9797 455725.1365 20.6780 17.4831 SMD 1938000 -22.6058 -3.24795 -14.1675 0 -0 11.4995 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1938000 -11586.6 2.75927 50.2761 2.75927 -12203.8 249.565 37.4963 261.325 -13252.2 GPRESSURE: 1938000 914.757 56.7958 89.7672 -38.3956 501.783 136.323 -46.2431 366.02 -995.011 PRESSAVG: 1938000 611.013 -29.2317 136.661 -29.2317 463.885 -15.4047 125.423 -5.72945 -1111.25 GPRESSAVG: 1938000 610.408 -17.4687 138.875 -36.5166 470.265 -16.9233 122.036 -1.34233 -1105.07 TIMING: 1938000 CPU: 45109.3, 0.0232978/step Wall: 45109.3, 0.0232978/step, 26.2876 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1938000 6356.8917 12238.8455 5008.7319 230.4649 -113654.5770 1259.0702 1.7459 0.0000 35121.0675 -53437.7594 307.7090 -88558.8269 -53257.6560 307.9864 -12347.5464 140.5098 454716.3589 -12.1164 -8.1334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1938000 WRITING COORDINATES TO DCD FILE AT STEP 1938000 WRITING COORDINATES TO RESTART FILE AT STEP 1938000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1938000 FINISHED WRITING RESTART VELOCITIES SMD 1938100 -22.4511 -3.27165 -13.9812 0 0 -1.51147 PRESSURE: 1938100 -11750 -119.447 282.663 -119.447 -11267.5 139.663 263.256 154.87 -13019.5 GPRESSURE: 1938100 903.417 -109.833 112.389 26.725 1021.14 -162.799 175.419 -16.7733 -929.793 PRESSAVG: 1938100 727.509 -17.1676 117.073 -17.1676 386.683 49.2763 101.8 61.9688 -1180.15 GPRESSAVG: 1938100 736.376 -23.3576 120.405 -18.6323 385.112 50.9712 110.024 56.7761 -1179.05 ENERGY: 1938100 6325.0533 12194.6500 5054.9433 239.0324 -113803.7459 1466.3276 2.3357 0.0000 35111.9797 -53409.4236 307.6293 -88521.4034 -53226.9174 308.1744 -12012.3318 331.5894 454473.9078 -21.9852 -19.1872 SMD 1938200 -22.3313 -3.65384 -14.1646 0 -0 11.1595 PRESSURE: 1938200 -12519.4 219.799 235.569 219.799 -12065.8 467.592 227.25 484.229 -14013.5 GPRESSURE: 1938200 -113.639 170.437 17.1088 346.996 -0.348448 121.428 37.6388 210.882 -1947.86 PRESSAVG: 1938200 804.448 90.6301 156.131 90.6301 524.585 -13.3183 137.642 2.21093 -1274.39 GPRESSAVG: 1938200 795.734 91.9271 161.833 91.2888 515.993 -13.5531 139.201 0.753727 -1277.05 ENERGY: 1938200 6364.1791 12158.9714 5016.3416 228.3208 -113475.9424 1121.7230 1.3668 0.0000 35125.6515 -53459.3883 307.7491 -88585.0397 -53275.8515 308.2474 -12866.2454 -687.2822 455915.6997 18.2135 11.5602 SMD 1938300 -22.5014 -4.10288 -14.8469 0 -0 58.4963 PRESSURE: 1938300 -11090.2 -185.16 -159.216 -185.16 -11672.4 166.964 -161.575 185.124 -13513.3 GPRESSURE: 1938300 1253.17 -286.237 75.0989 -95.5807 473.064 76.491 -164.334 135.448 -1071.87 PRESSAVG: 1938300 840.566 119.387 160.106 119.387 413.413 57.3655 155.716 73.086 -1199.94 GPRESSAVG: 1938300 842.42 116.843 158.144 120.487 414.701 61.8383 146.204 66.643 -1194.62 ENERGY: 1938300 6355.2847 12165.2064 4997.4221 244.1723 -113314.2634 1166.5370 2.3182 0.0000 34993.1878 -53390.1350 306.5885 -88383.3227 -53207.7019 307.5347 -12091.9955 218.1220 456034.5287 18.0113 20.8352 SMD 1938400 -22.7867 -4.10443 -15.2527 0 -0 86.622 PRESSURE: 1938400 -10590.7 -127.914 507.208 -127.914 -11149.6 74.5354 505.329 80.3862 -12995.8 GPRESSURE: 1938400 1216.18 98.808 433.978 64.853 833.772 24.9694 381.796 86.1378 -1054.56 PRESSAVG: 1938400 795.666 58.7984 171.911 58.7984 280.127 -83.8002 169.34 -70.7339 -1119.24 GPRESSAVG: 1938400 791.715 51.3321 170.303 61.6057 284.662 -75.7841 179.167 -69.5284 -1119.55 ENERGY: 1938400 6359.2600 12153.1121 4989.7270 252.0737 -113535.0642 1264.7539 2.8637 0.0000 35116.9630 -53396.3109 307.6730 -88513.2739 -53222.7080 307.4900 -11578.7326 331.7999 455263.8831 -14.4815 -14.3923 SMD 1938500 -22.6627 -4.26307 -15.1254 0 -0 77.7022 PRESSURE: 1938500 -11970.8 -330.972 490.051 -330.972 -11479.5 -427.009 476.661 -415.724 -13489.1 GPRESSURE: 1938500 433.128 -36.1713 272.936 -87.2697 336.09 -241.283 332.26 -304.642 -1532.84 PRESSAVG: 1938500 874.547 -11.1069 127.717 -11.1069 483.686 -62.3363 120.54 -57.4408 -1279.79 GPRESSAVG: 1938500 871.517 -7.13201 118.279 -9.2704 474.25 -72.4767 122.402 -62.2668 -1274.53 ENERGY: 1938500 6338.6762 12104.5309 4999.0361 242.7882 -113371.5388 1151.9297 3.5899 0.0000 35183.5866 -53347.4011 308.2567 -88530.9877 -53165.4519 308.1189 -12313.1443 -254.5417 456343.9754 26.1488 23.7450 SMD 1938600 -22.2867 -4.24083 -14.7626 0 -0 52.4317 PRESSURE: 1938600 -11342.4 -166.05 385.157 -166.05 -11984.9 -390.71 384.337 -376.813 -13758.8 GPRESSURE: 1938600 769.525 -146.254 41.5202 -187.906 290.75 -264.471 144.934 -340.129 -1554.6 PRESSAVG: 1938600 607.28 -48.8152 148.249 -48.8152 577.213 -45.5308 144.552 -32.9218 -1232.84 GPRESSAVG: 1938600 614.01 -38.5002 156.246 -49.2702 587.649 -47.431 131.788 -20.6587 -1235.28 ENERGY: 1938600 6332.1338 12310.5400 4987.2821 235.3028 -113649.5210 1420.6467 3.6354 0.0000 35017.0242 -53342.9559 306.7974 -88359.9801 -53162.6184 307.4038 -12362.0267 -164.7753 456494.8468 -16.1147 -11.2078 SMD 1938700 -22.1356 -3.79557 -14.6543 0 -0 44.8337 PRESSURE: 1938700 -11250.5 154.323 278.692 154.323 -11295.9 -154.539 280.514 -143.309 -13411.8 GPRESSURE: 1938700 947.314 282.555 12.2138 177.423 641.519 -166.568 101.892 -45.4787 -1138.26 PRESSAVG: 1938700 726.387 31.0516 159.148 31.0516 393.024 -86.655 161.651 -73.1941 -1225.19 GPRESSAVG: 1938700 727.949 11.8799 156.911 28.8082 392.713 -78.0976 162.889 -84.437 -1224.17 ENERGY: 1938700 6339.2092 12321.3156 4987.1832 239.0100 -113835.9194 1448.1566 2.6973 0.0000 35155.1569 -53343.1905 308.0076 -88498.3474 -53161.8332 308.2365 -11986.0816 150.1919 456386.9622 -35.2594 -34.5008 SMD 1938800 -22.01 -3.67446 -14.1448 0 -0 9.36835 PRESSURE: 1938800 -11858.4 -229.152 98.7876 -229.152 -11557.9 2.55615 94.5619 2.06476 -13736.8 GPRESSURE: 1938800 406.874 105.559 -0.331967 0.866712 384.702 -33.2959 146.437 -57.6755 -1310.72 PRESSAVG: 1938800 657.817 -17.6916 178.029 -17.6916 586.516 64.0459 177.322 69.3555 -1160.12 GPRESSAVG: 1938800 655.671 -2.37677 181.238 -14.2805 577.573 57.7224 176.886 75.5971 -1158.51 ENERGY: 1938800 6340.8268 12217.2856 4967.5266 240.8990 -113485.7304 1270.6379 1.0870 0.0000 35111.4057 -53336.0618 307.6243 -88447.4675 -53159.7484 308.0422 -12384.3793 -173.0495 456275.7571 28.0726 24.9109 SMD 1938900 -22.2872 -3.14798 -13.7877 0 0 -15.5141 PRESSURE: 1938900 -11718.8 -83.5543 159.745 -83.5543 -11853.3 64.5738 147.505 64.0868 -12918.5 GPRESSURE: 1938900 831.772 -29.0174 -19.7223 83.1865 577.393 94.9283 67.0948 -97.6265 -869.843 PRESSAVG: 1938900 653.076 60.1933 111.556 60.1933 481.488 -21.3225 104.985 -24.3458 -1147.76 GPRESSAVG: 1938900 649.756 55.6771 104.563 57.8323 485.986 -23.5749 100.532 -25.3729 -1152.2 ENERGY: 1938900 6333.7745 12274.8984 4998.4599 264.3839 -113481.4758 1178.6825 1.1670 0.0000 34988.9790 -53441.1308 306.5517 -88430.1098 -53245.9755 307.8767 -12163.5259 179.7739 455177.5628 -4.3986 -5.4853 SMD 1939000 -22.5542 -2.92634 -13.0943 0 0 -63.7577 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1939000 -11115.4 211.466 -12.5642 211.466 -11309.3 -159.74 -27.2592 -163.338 -13454.9 GPRESSURE: 1939000 1124.91 147.938 81.4834 326.261 594.789 20.2819 -8.86129 60.1751 -1070.32 PRESSAVG: 1939000 718.228 124.018 108.565 124.018 457.696 -103.741 97.6307 -104.729 -1148.87 GPRESSAVG: 1939000 720.367 113.437 109.806 126.02 458.803 -95.5551 110.725 -110.074 -1148.87 TIMING: 1939000 CPU: 45132.6, 0.0232877/step Wall: 45132.6, 0.0232877/step, 26.2698 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1939000 6425.4712 12076.3585 5044.0374 239.8499 -113743.1152 1359.5320 2.5358 0.0000 35098.2424 -53497.0880 307.5090 -88595.3304 -53315.6263 306.7540 -11959.8625 216.4617 454554.7929 9.0174 10.1002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1939000 WRITING COORDINATES TO DCD FILE AT STEP 1939000 WRITING COORDINATES TO RESTART FILE AT STEP 1939000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1939000 FINISHED WRITING RESTART VELOCITIES SMD 1939100 -22.9359 -3.23727 -12.9285 0 0 -75.353 PRESSURE: 1939100 -12135.1 -90.9077 197.97 -90.9077 -12178.8 -90.8198 194.259 -88.3045 -13488.7 GPRESSURE: 1939100 357.834 -62.7035 173.344 -99.4814 -44.15 230.855 78.8908 -41.804 -1211.45 PRESSAVG: 1939100 685.406 103.84 69.9006 103.84 436.531 34.6452 58.4492 33.5871 -1137.62 GPRESSAVG: 1939100 682.67 106.953 72.0958 102.421 434.458 32.7627 56.4705 45.4953 -1137.21 ENERGY: 1939100 6432.8832 12226.4507 4996.9315 238.1557 -113548.3922 1244.0505 1.8975 0.0000 34883.7471 -53524.2760 305.6297 -88408.0231 -53345.8450 307.7364 -12600.8571 -299.2556 455331.3348 -5.2264 -6.6955 SMD 1939200 -23.3615 -3.97707 -13.1232 0 0 -61.8947 PRESSURE: 1939200 -12026.9 584.411 152.053 584.411 -11512.2 -501.141 143.501 -498.818 -13637.9 GPRESSURE: 1939200 493.288 439.833 140.089 221.655 403.964 -387.48 52.4458 -581.628 -1260.32 PRESSAVG: 1939200 774.645 168.629 152.92 168.629 393.66 -94.9548 149.771 -90.508 -1046.26 GPRESSAVG: 1939200 779.196 167.828 158.171 163.941 401.308 -103.752 146.933 -90.019 -1052.9 ENERGY: 1939200 6396.3862 12214.8642 5074.1328 254.8803 -113148.8661 979.4943 1.4148 0.0000 34725.5685 -53502.1250 304.2438 -88227.6935 -53323.6524 307.2687 -12392.3544 -121.0218 455790.2370 40.6813 42.5332 SMD 1939300 -23.2818 -4.12287 -13.579 0 0 -30.294 PRESSURE: 1939300 -11826.7 386.655 412.11 386.655 -11758.1 -394.125 406.817 -398.33 -12353 GPRESSURE: 1939300 693.85 -35.5775 345.383 3.36389 413.532 -283.242 199.368 -264.13 -501.869 PRESSAVG: 1939300 706.385 77.5441 172.995 77.5441 395.179 -130.861 165.244 -133.673 -1117.59 GPRESSAVG: 1939300 706.72 77.3095 170.087 80.2978 397.087 -128.589 168.416 -149.06 -1114.07 ENERGY: 1939300 6303.7202 12150.6264 4969.6441 248.4334 -113785.4727 1390.0887 0.9623 0.0000 35171.2505 -53550.7470 308.1486 -88721.9975 -53364.3556 307.3089 -11979.2836 201.8375 454588.5081 -5.3410 -3.4204 SMD 1939400 -22.7777 -4.2022 -13.7616 0 0 -17.675 PRESSURE: 1939400 -12157.3 379.797 -120.559 379.797 -12271.1 -242.881 -124.36 -258.05 -13282.2 GPRESSURE: 1939400 438.927 138.153 -89.065 235.682 383.931 -177.682 20.0408 -332.961 -1001.65 PRESSAVG: 1939400 801.27 148.94 102.935 148.94 385.671 -64.8667 98.1971 -73.8196 -1099.64 GPRESSAVG: 1939400 807.268 164.96 105.191 154.884 385.971 -62.6905 95.3627 -61.9748 -1101.47 ENERGY: 1939400 6360.0496 12189.4590 5031.4152 249.0948 -113598.4251 1167.4717 1.9321 0.0000 35139.4891 -53459.5137 307.8703 -88599.0028 -53274.9734 307.8822 -12570.1719 -59.5978 454873.0353 29.1003 30.5891 SMD 1939500 -22.5799 -4.06064 -14.329 0 -0 21.6749 PRESSURE: 1939500 -11752.1 444.95 88.4698 444.95 -12573.3 71.4186 88.4747 53.6136 -13372.3 GPRESSURE: 1939500 565.644 392.09 427.454 378.853 523.623 110.999 240.739 -146.245 -969.316 PRESSAVG: 1939500 705.27 162.381 78.3272 162.381 292.264 -120.921 79.486 -141.185 -967.248 GPRESSAVG: 1939500 703.395 156.956 69.8627 158.505 289.362 -122.451 78.2166 -135.644 -962.936 ENERGY: 1939500 6415.2694 12131.0202 4983.9291 246.7885 -113483.4396 1180.8041 2.3454 0.0000 35066.1054 -53457.1774 307.2274 -88523.2828 -53277.9621 307.5379 -12565.8916 39.9838 455282.2191 10.0954 9.9402 SMD 1939600 -22.6593 -3.76809 -14.1429 0 -0 8.67867 PRESSURE: 1939600 -11667.7 -104.266 -25.253 -104.266 -12613.2 -289.463 -34.4305 -301.551 -13040 GPRESSURE: 1939600 583.666 39.4297 130.657 -84.2289 -184.131 -300.867 84.4439 -222.784 -854.388 PRESSAVG: 1939600 701.316 78.886 15.8063 78.886 220.735 -70.5789 7.71514 -85.4405 -903.285 GPRESSAVG: 1939600 689.604 85.0043 22.8689 81.7667 209.778 -73.9708 -4.34004 -90.5092 -904.685 ENERGY: 1939600 6423.2901 12177.1825 5070.7360 254.0640 -113390.2167 1302.0516 1.0320 0.0000 34740.3059 -53421.5547 304.3730 -88161.8606 -53246.8417 306.7717 -12440.3002 -151.6175 455604.5269 6.2549 -1.7675 SMD 1939700 -22.5866 -3.34652 -13.9741 0 0 -3.11766 PRESSURE: 1939700 -11552.9 -17.5614 -178.944 -17.5614 -11895.3 -130.075 -188.358 -145.794 -12929.7 GPRESSURE: 1939700 877.158 62.1492 -67.2307 -17.7339 264.853 -5.54954 -46.8691 -76.193 -821.842 PRESSAVG: 1939700 725.36 182.359 -18.6187 182.359 316.445 -168.078 -26.3448 -180.995 -921.068 GPRESSAVG: 1939700 731.192 170.293 -18.1907 182.378 315.799 -160.014 -10.5053 -183.446 -920.852 ENERGY: 1939700 6445.9814 12287.6592 5000.6412 247.7673 -113650.7864 1299.3257 1.3265 0.0000 35032.4151 -53335.6701 306.9322 -88368.0852 -53155.8407 308.3940 -12125.9552 106.7232 455797.0101 40.2455 42.0466 SMD 1939800 -22.5969 -3.58237 -14.0796 0 -0 4.14165 PRESSURE: 1939800 -11415.7 39.3041 125.435 39.3041 -11597.3 80.8829 112.262 54.0303 -12574.2 GPRESSURE: 1939800 743.175 7.13319 67.5171 -19.3428 509.123 73.0676 29.5119 230.643 -712.122 PRESSAVG: 1939800 609.847 166.415 38.2431 166.415 286.656 -114.425 23.086 -137.134 -935.456 GPRESSAVG: 1939800 612.941 186.879 34.267 157.36 293.398 -129.721 21.7215 -129.86 -945.557 ENERGY: 1939800 6369.1976 12251.5879 5086.9774 247.5822 -113646.2097 1336.2892 1.7605 0.0000 34958.2389 -53394.5760 306.2823 -88352.8148 -53213.5775 307.8352 -11862.3967 180.0586 455821.7513 -12.9840 -13.0726 SMD 1939900 -22.4801 -3.94164 -14.2801 0 -0 18.0048 PRESSURE: 1939900 -11451.4 438.379 267.756 438.379 -11217.1 -446.84 261.606 -469.582 -12840.4 GPRESSURE: 1939900 863.509 189.335 304.371 174.452 837.565 -195.997 228.029 -224.175 -866.606 PRESSAVG: 1939900 615.693 105.985 68.4223 105.985 481.905 -202.55 56.5552 -226.8 -1080.42 GPRESSAVG: 1939900 611.713 90.118 66.8249 104.84 482.637 -190.414 51.1321 -233.451 -1064.57 ENERGY: 1939900 6359.0638 12064.3848 5013.4800 254.6920 -113893.5723 1453.1591 1.4000 0.0000 35244.0525 -53503.3400 308.7865 -88747.3925 -53318.5247 308.3999 -11836.2792 278.1561 455888.1020 5.7269 9.9248 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1940000 -22.2471 -4.60726 -14.0509 0 -0 2.00558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1940000 -11948.7 -57.1547 -11.2773 -57.1547 -12458.2 -289.874 -9.94197 -304.931 -13096.4 GPRESSURE: 1940000 381.645 -196.749 -72.2139 -101.989 -60.3381 -190.99 222.846 -153.965 -1214.89 PRESSAVG: 1940000 642.874 24.773 -15.7059 24.773 466.194 -194.368 -18.79 -214.747 -1045.86 GPRESSAVG: 1940000 650.28 26.2892 -20.4186 34.4486 464.215 -188.807 -13.2141 -204.518 -1055.47 TIMING: 1940000 CPU: 45155.8, 0.0232402/step Wall: 45155.8, 0.0232402/step, 26.2098 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940000 6406.8623 12347.4392 5018.8171 244.8028 -113598.6636 1137.6567 1.5708 0.0000 34928.4625 -53513.0523 306.0215 -88441.5148 -53336.5514 307.5851 -12501.1157 -297.8608 456687.9547 21.0677 19.6752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1940000 WRITING COORDINATES TO DCD FILE AT STEP 1940000 WRITING COORDINATES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART VELOCITIES SMD 1940100 -22.8775 -4.51915 -14.1829 0 -0 11.1076 PRESSURE: 1940100 -11708.1 -97.0536 149.894 -97.0536 -12254 -766.498 156.263 -778.916 -13402.6 GPRESSURE: 1940100 722.751 -113.035 306.656 -42.9468 463.141 -629.836 271.334 -411.895 -1046.23 PRESSAVG: 1940100 767.666 -20.4523 40.5196 -20.4523 324.278 -241.641 44.9058 -255.651 -1088.94 GPRESSAVG: 1940100 768.556 -30.6195 57.8368 -29.6766 319.814 -236.89 44.5575 -258.588 -1080.27 ENERGY: 1940100 6335.8011 12268.2568 4994.0846 255.8110 -113651.3148 1248.4599 3.0855 0.0000 35017.2073 -53528.6085 306.7990 -88545.8159 -53343.5537 307.8004 -12454.8823 46.5550 455479.3231 1.0012 2.6997 SMD 1940200 -23.357 -3.81339 -14.0823 0 -0 4.04996 PRESSURE: 1940200 -11602.3 -172.86 80.4528 -172.86 -12377.3 -358.402 94.2771 -375.388 -13937.1 GPRESSURE: 1940200 542.41 -103.266 0.292054 -223.068 2.60573 -276.276 183.659 -216.644 -1718.12 PRESSAVG: 1940200 761.466 3.60273 48.7588 3.60273 368.423 -264.761 59.6165 -279.061 -1145.67 GPRESSAVG: 1940200 754.193 0.957192 39.7871 4.71519 375.848 -277.684 53.5475 -282.745 -1151.14 ENERGY: 1940200 6335.8226 12116.3321 5029.6598 229.7707 -113387.5885 1006.5734 3.8564 0.0000 35023.7662 -53641.8073 306.8565 -88665.5735 -53456.1815 306.9871 -12638.9307 -391.0357 455766.8094 -5.2603 -7.0336 LDB: ============= START OF LOAD BALANCING ============== 45204.9 LDB: ============== END OF LOAD BALANCING =============== 45204.9 SMD 1940300 -23.6513 -3.33729 -14.0098 0 0 -1.05396 PRESSURE: 1940300 -11790.7 167.249 -35.6615 167.249 -11539.2 -521.297 -26.0741 -538.743 -12892.2 GPRESSURE: 1940300 694.203 -96.223 36.0522 11.1069 457.986 -365.812 79.5279 -364.421 -805.965 PRESSAVG: 1940300 731.437 35.1715 103.071 35.1715 393.446 -224.615 114.153 -240.199 -1099.83 GPRESSAVG: 1940300 736.661 46.3502 99.5568 41.156 383.779 -219.986 113.432 -255.032 -1103.35 ENERGY: 1940300 6412.7756 12235.6765 4965.3926 256.1010 -113620.2757 1153.3927 4.2161 0.0000 34923.5364 -53669.1847 305.9783 -88592.7211 -53477.9652 306.9818 -12074.0548 115.4081 455237.1134 8.3523 5.6978 LDB: ============= START OF LOAD BALANCING ============== 45207.3 LDB: TIME 45207.3 LOAD: AVG 1.53033 MAX 1.59539 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24843 LDB: TIME 45207.3 LOAD: AVG 1.53033 MAX 1.59539 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24843 LDB: ============== END OF LOAD BALANCING =============== 45207.3 SMD 1940400 -23.4072 -3.33293 -14.4845 0 -0 31.8557 PRESSURE: 1940400 -11483.4 205.264 248.426 205.264 -11579.6 -197.652 254.759 -202.982 -13257.8 GPRESSURE: 1940400 569.409 -20.1286 108.327 18.3782 564.936 76.3327 171.537 33.6488 -1207.39 PRESSAVG: 1940400 714.495 61.3162 69.0958 61.3162 375.758 -141.408 82.21 -152.739 -1073.52 GPRESSAVG: 1940400 713.354 47.8141 63.3969 56.2448 385.194 -139.272 92.4899 -132.35 -1069.16 ENERGY: 1940400 6402.3589 12231.3265 5035.2102 248.9659 -113611.0321 1126.3107 2.2007 0.0000 34903.6482 -53661.0110 305.8041 -88564.6592 -53485.0000 306.4922 -12106.9205 -24.3488 455337.0932 5.5761 9.7966 SMD 1940500 -22.8735 -3.40532 -14.925 0 -0 62.3948 PRESSURE: 1940500 -11346 553.233 -38.1477 553.233 -12322.1 122.704 -24.1394 128.268 -12921.6 GPRESSURE: 1940500 730.156 353.615 51.1989 306.515 161.958 110.15 140.468 57.6517 -1065.7 PRESSAVG: 1940500 799.3 101.726 21.187 101.726 299.239 -124.776 31.6574 -124.703 -1177.18 GPRESSAVG: 1940500 791.773 105.22 27.2655 106.109 302.923 -133.472 36.196 -129.373 -1175.31 ENERGY: 1940500 6305.8572 12124.4640 5005.6700 252.5561 -113294.3797 1204.9259 1.8534 0.0000 34747.8035 -53651.2496 304.4386 -88399.0530 -53465.3133 306.5489 -12196.5921 -57.8605 456116.3766 -26.2152 -26.8719 SMD 1940600 -21.997 -3.75409 -15.0229 0 -0 69.1267 PRESSURE: 1940600 -11106.4 202.402 116.366 202.402 -11757.7 -76.7043 128.49 -74.5566 -13083.7 GPRESSURE: 1940600 1132.19 192.986 93.7241 166.639 666.837 -28.044 292.128 -8.33709 -978.952 PRESSAVG: 1940600 689.104 146.031 100.755 146.031 334.519 -104.805 112.638 -95.015 -1011.75 GPRESSAVG: 1940600 699.209 162.03 96.9271 147.46 334.586 -98.8032 107.698 -99.2649 -1018.17 ENERGY: 1940600 6395.9551 12210.5636 5015.1266 244.7713 -113635.6616 1334.8851 1.4250 0.0000 34888.0238 -53544.9111 305.6672 -88432.9349 -53364.4969 306.4898 -11982.5608 273.3587 454875.4584 3.9589 5.2092 SMD 1940700 -21.9371 -3.72139 -15.3996 0 -0 95.2283 PRESSURE: 1940700 -11520.1 -16.5005 267.359 -16.5005 -12480.7 -67.1272 273.583 -70.6387 -13809.4 GPRESSURE: 1940700 744.069 121.305 155.018 76.512 243.332 -25.3701 248.16 -8.06939 -1309.5 PRESSAVG: 1940700 801.307 109.567 81.7858 109.567 281.714 -88.668 91.321 -87.2539 -1094.31 GPRESSAVG: 1940700 797.694 90.1491 91.6634 103.758 282.618 -91.4324 91.1402 -83.9505 -1089.02 ENERGY: 1940700 6321.9676 12235.6172 4911.9822 267.3736 -113418.0290 1083.8803 1.0051 0.0000 34965.3824 -53630.8206 306.3449 -88596.2030 -53448.1110 307.6792 -12603.3815 -107.3664 455768.4627 -3.7642 -2.9029 SMD 1940800 -22.6352 -3.67265 -15.0256 0 -0 69.1722 PRESSURE: 1940800 -11722.1 95.721 60.7603 95.721 -12029.7 308.968 55.0728 306.25 -13138.8 GPRESSURE: 1940800 820.79 83.2848 104.617 104.049 223.295 242.399 140.937 200.883 -984.395 PRESSAVG: 1940800 697.434 68.5557 132.549 68.5557 344.131 79.0837 134.551 76.4512 -1042.87 GPRESSAVG: 1940800 695.288 81.0565 120.082 76.9042 337.133 81.7555 137.776 69.9626 -1047.3 ENERGY: 1940800 6358.5357 12220.2707 4967.3362 254.5992 -113551.2479 1221.6443 1.2938 0.0000 34960.7674 -53566.8006 306.3045 -88527.5681 -53382.4706 307.5330 -12296.8413 19.8966 455349.8114 -0.4339 -4.9603 SMD 1940900 -22.878 -3.77681 -14.2777 0 -0 17.1425 PRESSURE: 1940900 -11782.1 266.86 128.411 266.86 -11355.3 -125.927 123.081 -122.778 -13525.1 GPRESSURE: 1940900 677.331 84.0999 194.175 155.653 470.539 -157.515 76.5138 -70.4343 -1367.86 PRESSAVG: 1940900 710.677 119.857 -5.13826 119.857 468.26 -107.216 -9.14008 -103.934 -1131.37 GPRESSAVG: 1940900 713.064 129.574 2.92568 105.408 465.16 -107.368 -5.43113 -97.9046 -1126.32 ENERGY: 1940900 6379.8888 12383.4439 4886.7689 254.8651 -113935.3308 1502.1250 1.5670 0.0000 34993.0462 -53533.6258 306.5873 -88526.6720 -53346.8876 307.4623 -12220.8527 -73.3312 455066.0368 15.8553 17.3009 SMD 1941000 -23.1249 -3.54463 -13.9511 0 0 -5.61797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1941000 -11869.8 111.825 286.87 111.825 -11416.7 -0.456384 276.254 12.8367 -12992 GPRESSURE: 1941000 542.984 126.111 140.749 41.3022 613.439 20.3901 108.672 187.563 -973.267 PRESSAVG: 1941000 748.788 134.381 206.265 134.381 433 -148.576 196.639 -142.02 -1137.53 GPRESSAVG: 1941000 755.818 118.184 212.798 142.211 431.601 -148.588 180.15 -143.597 -1136.13 TIMING: 1941000 CPU: 45179.1, 0.0233277/step Wall: 45179.1, 0.0233277/step, 26.3019 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1941000 6272.1179 12194.8250 4929.5096 250.8194 -113686.2963 1265.5622 1.7094 0.0000 35135.2756 -53636.4772 307.8334 -88771.7528 -53449.8538 308.1023 -12092.8422 61.0520 455579.4009 14.7521 17.0965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1941000 WRITING COORDINATES TO DCD FILE AT STEP 1941000 WRITING COORDINATES TO RESTART FILE AT STEP 1941000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1941000 FINISHED WRITING RESTART VELOCITIES SMD 1941100 -23.2773 -3.73905 -14.1905 0 -0 10.9416 PRESSURE: 1941100 -11594.1 225.815 274.2 225.815 -11175.4 -15.4031 270.633 -6.27083 -12968.7 GPRESSURE: 1941100 925.987 12.9841 213.525 175.928 596.973 82.3442 312.381 179.638 -717.356 PRESSAVG: 1941100 780.064 32.1762 59.225 32.1762 489.97 -181.766 49.4645 -172.085 -1149.95 GPRESSAVG: 1941100 776.561 39.9488 48.3181 22.7084 507.272 -176.845 57.267 -169.001 -1155.33 ENERGY: 1941100 6290.2528 12372.4742 4936.5382 231.7281 -113524.6668 1184.2217 1.6486 0.0000 34930.1535 -53577.6498 306.0363 -88507.8034 -53386.8615 307.3561 -11912.7545 268.5347 456249.1281 40.0278 42.8329 SMD 1941200 -22.9156 -4.10785 -14.2532 0 -0 15.2266 PRESSURE: 1941200 -12171.1 91.2464 256.365 91.2464 -12270.7 154.352 250.913 155.973 -14125 GPRESSURE: 1941200 508.07 -85.1729 161.342 -122.135 30.6433 267.237 322.284 213.676 -1742.5 PRESSAVG: 1941200 688.561 104.442 208.023 104.442 449.496 -127.228 205.512 -119.643 -1191.41 GPRESSAVG: 1941200 681.257 96.8961 214.433 118.245 444.713 -128.8 202.106 -121.905 -1186.7 ENERGY: 1941200 6308.0081 12134.1906 4982.6453 247.4415 -113597.0606 1192.3572 1.1668 0.0000 35067.1587 -53664.0923 307.2366 -88731.2511 -53473.1658 306.6933 -12855.6035 -401.2631 457356.8128 -17.7857 -20.2440 SMD 1941300 -22.3431 -3.78546 -14.2628 0 -0 15.8265 PRESSURE: 1941300 -11628.4 118.666 349.761 118.666 -11430.3 -14.3179 343.031 -17.2738 -13414.3 GPRESSURE: 1941300 994.66 -10.9457 225.996 186.961 722.897 83.726 219.34 50.7506 -1138.7 PRESSAVG: 1941300 723.205 76.7065 178.941 76.7065 469.923 -26.6471 174.058 -26.9064 -1153.86 GPRESSAVG: 1941300 737.082 87.4161 172.731 76.8588 465.735 -26.1327 166.985 -29.3227 -1155.83 ENERGY: 1941300 6474.2316 12349.3551 4950.7177 237.1234 -113629.1433 1290.5765 2.1941 0.0000 34792.6454 -53532.2996 304.8315 -88324.9450 -53354.8011 306.7759 -12157.6520 192.9514 456600.2712 13.0880 15.6614 SMD 1941400 -22.06 -3.89734 -13.8796 0 0 -10.8677 PRESSURE: 1941400 -12013.5 44.5028 228.315 44.5028 -11844 -81.7852 224.844 -91.9044 -13687.1 GPRESSURE: 1941400 504.101 45.6494 223.736 17.4064 386.211 -46.0581 174.842 -74.7261 -1362.7 PRESSAVG: 1941400 756.729 197.01 128.358 197.01 546.633 -112.21 120.056 -120.183 -1217.82 GPRESSAVG: 1941400 744.622 183.492 130.809 190.562 540.685 -121.948 132.575 -121.584 -1212.47 ENERGY: 1941400 6321.5413 12237.7199 4941.8350 226.2783 -113501.8468 1079.2248 2.4009 0.0000 35113.6513 -53579.1954 307.6440 -88692.8467 -53391.8422 307.0997 -12514.8822 -157.4633 455864.2720 28.5130 24.2791 SMD 1941500 -22.6107 -3.8943 -13.5436 0 0 -34.2802 PRESSURE: 1941500 -11958.2 -44.3347 363.586 -44.3347 -12231 57.4511 365.329 52.2201 -14058.4 GPRESSURE: 1941500 359.589 210.024 243.146 213.446 43.4226 -71.3542 205.672 137.132 -1545.08 PRESSAVG: 1941500 669.898 220.181 274.072 220.181 560.71 -83.0969 273.247 -92.4541 -1279.24 GPRESSAVG: 1941500 668.734 230.692 267.334 218.876 562.704 -79.3298 270.135 -83.7192 -1282.43 ENERGY: 1941500 6428.8204 12165.0706 5050.3274 251.3556 -113363.7080 1034.8302 2.0060 0.0000 34845.1963 -53586.1015 305.2919 -88431.2978 -53400.7871 306.6336 -12749.1832 -380.6890 455689.6776 -16.2105 -16.9963 SMD 1941600 -22.8983 -3.91118 -13.5138 0 0 -36.4211 PRESSURE: 1941600 -11406 220.786 461.25 220.786 -11566.2 60.6421 460.226 53.2782 -12914.6 GPRESSURE: 1941600 723.662 272.246 266.732 509.801 616.053 127.971 314.683 -20.9068 -882.342 PRESSAVG: 1941600 751.004 197.25 287.403 197.25 486.071 -45.3147 292.294 -50.2943 -1204.28 GPRESSAVG: 1941600 754.656 190.767 298.237 198.523 477.911 -38.2002 286.583 -50.7085 -1211.13 ENERGY: 1941600 6362.8978 12166.8166 5026.9564 245.3404 -113364.6872 1155.0336 1.9440 0.0000 34883.6698 -53522.0286 305.6290 -88405.6984 -53331.0399 306.5195 -11962.2619 152.4578 456400.9027 10.9305 7.1465 SMD 1941700 -23.0999 -3.86119 -13.3301 0 0 -49.2571 PRESSURE: 1941700 -11185.4 234.765 266.037 234.765 -11175.1 -63.7134 269.479 -74.421 -13903.5 GPRESSURE: 1941700 690.653 -30.2805 56.3864 387.066 698.323 -106.799 292.416 -11.8429 -1948.21 PRESSAVG: 1941700 750.38 264.18 185.261 264.18 436.515 45.3874 184.204 39.7847 -1213.3 GPRESSAVG: 1941700 753.538 272.148 188.511 269.058 439.726 33.9684 176.841 35.0418 -1215.7 ENERGY: 1941700 6377.4281 12382.0694 5078.8416 251.4205 -113715.3653 1236.7322 1.3090 0.0000 34908.6230 -53478.9415 305.8476 -88387.5645 -53301.4075 307.0556 -12087.9792 -186.4110 455586.7480 -8.8010 -7.4797 SMD 1941800 -23.043 -3.75728 -13.252 0 0 -54.7519 PRESSURE: 1941800 -10928 467.102 -313.076 467.102 -11501.6 -344.991 -316.215 -352.226 -13201.7 GPRESSURE: 1941800 1033.57 147.193 -126.745 322.495 518.502 -153.496 -23.8834 -296.608 -967.009 PRESSAVG: 1941800 799.899 245.622 183.41 245.622 529.516 -89.9709 182.648 -96.4479 -1295.11 GPRESSAVG: 1941800 802.214 234.56 180.393 242.95 524.516 -81.569 199.148 -95.519 -1286.24 ENERGY: 1941800 6256.2241 12129.0905 4982.1462 246.8261 -113457.2497 1171.7926 2.2855 0.0000 35178.3729 -53490.5118 308.2110 -88668.8847 -53301.8764 307.9360 -11877.1016 195.0215 455602.2524 11.4364 13.4977 SMD 1941900 -22.923 -3.68004 -13.2705 0 0 -53.532 PRESSURE: 1941900 -11458.9 130.791 -91.544 130.791 -11766.9 -360.531 -100.197 -367.685 -13373.4 GPRESSURE: 1941900 922.414 273.612 67.4976 217.351 442.915 -187.619 -0.957187 -189.283 -1133.52 PRESSAVG: 1941900 599.112 138.414 104.398 138.414 563.305 -114.907 102.435 -121.704 -1214.6 GPRESSAVG: 1941900 601.476 144.869 99.1131 149.113 562.466 -111.219 94.2846 -122.996 -1208.36 ENERGY: 1941900 6387.7188 12172.2091 5004.0028 252.0478 -113555.7221 1154.0218 2.9821 0.0000 35069.9645 -53512.7751 307.2612 -88582.7397 -53324.2338 307.3946 -12199.7517 77.2705 455372.4565 -17.3960 -14.8060 SMD 1942000 -22.7449 -3.56733 -13.4301 0 0 -42.516 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1942000 -11383.8 -65.3451 404.791 -65.3451 -11238 -279.262 399.915 -286.692 -13058.8 GPRESSURE: 1942000 1115.37 31.8061 369.44 101.505 804.432 -150.074 194.976 -72.8529 -978.461 PRESSAVG: 1942000 687.587 160.759 124.19 160.759 637.265 -33.3872 118.953 -39.9612 -1343.93 GPRESSAVG: 1942000 687.185 160.184 125.602 154.93 638.378 -43.3292 111.992 -39.6046 -1347.92 TIMING: 1942000 CPU: 45202.3, 0.0232138/step Wall: 45202.3, 0.0232138/step, 26.1671 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1942000 6452.4420 12184.7218 5041.5918 241.9049 -113573.8339 1318.4065 2.0237 0.0000 34827.8152 -53504.9281 305.1397 -88332.7433 -53320.0714 307.4928 -11893.5265 313.7801 455606.0250 -6.3585 -7.4509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1942000 WRITING COORDINATES TO DCD FILE AT STEP 1942000 WRITING COORDINATES TO RESTART FILE AT STEP 1942000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1942000 FINISHED WRITING RESTART VELOCITIES SMD 1942100 -22.5557 -3.22903 -14.1091 0 -0 4.59079 PRESSURE: 1942100 -11803.8 153.762 84.2704 153.762 -11787.5 -139.819 78.8691 -145.67 -14228.5 GPRESSURE: 1942100 520.7 306.929 130.915 193.58 176.391 -168.055 -107.243 -57.8108 -1773.25 PRESSAVG: 1942100 734.962 153.977 194.761 153.977 593.887 -111.49 191.173 -114.239 -1311.43 GPRESSAVG: 1942100 741.164 168.124 195.023 137.536 596.174 -107.132 214.007 -112.976 -1308.42 ENERGY: 1942100 6350.1913 12219.0103 5047.3924 259.6212 -113638.0625 1218.3765 1.6689 0.0000 34915.0413 -53626.7605 305.9039 -88541.8018 -53442.9081 307.3895 -12606.5907 -358.7187 456043.4265 5.8059 9.6390 SMD 1942200 -22.1392 -3.17389 -14.8636 0 -0 56.9435 PRESSURE: 1942200 -11365.3 285.857 407.968 285.857 -11621 -321.038 399.596 -337.92 -14011 GPRESSURE: 1942200 887.318 143.748 298.729 126.584 486.585 -208.364 149.151 -242.654 -1570.39 PRESSAVG: 1942200 819.703 180.221 166.797 180.221 495.809 -86.0759 158.985 -93.6843 -1235.94 GPRESSAVG: 1942200 806.103 172.262 170.762 192.722 505.156 -83.2527 143.299 -94.1708 -1244.68 ENERGY: 1942200 6416.2775 12167.6940 5106.5885 265.9097 -113520.1332 1078.4373 2.7644 0.0000 34978.4535 -53504.0082 306.4595 -88482.4618 -53322.7746 307.7812 -12332.4534 -65.4952 455673.8216 26.5232 22.1921 SMD 1942300 -22.3679 -3.29782 -14.8535 0 -0 56.1767 PRESSURE: 1942300 -11224.5 115.573 -125.482 115.573 -11560.5 -315.096 -140.842 -337.264 -13425.3 GPRESSURE: 1942300 861.402 159.244 -24.2109 190.573 428.834 -86.1249 128.359 -41.7377 -1305.95 PRESSAVG: 1942300 694.13 174.022 117.185 174.022 560.358 -95.1555 104.951 -112.586 -1266 GPRESSAVG: 1942300 696.831 172.064 114.012 169.209 552.025 -105.311 118.551 -104.249 -1264.34 ENERGY: 1942300 6414.3393 12236.6896 5042.7342 276.9255 -113864.7565 1270.6773 2.3824 0.0000 35154.1294 -53466.8788 307.9986 -88621.0082 -53283.9185 307.9453 -12070.1063 -5.2393 455699.5132 -3.8366 -5.1608 SMD 1942400 -22.8116 -2.9818 -14.1812 0 -0 9.39528 PRESSURE: 1942400 -11515.4 164.225 -113.674 164.225 -12141.4 -276.354 -123.181 -288.884 -13266.2 GPRESSURE: 1942400 738.011 128.164 13.2456 153.193 54.578 -79.3056 -44.3817 -239.325 -1362.3 PRESSAVG: 1942400 742.646 123.099 140.976 123.099 509.447 -134.117 128.524 -152.999 -1264.15 GPRESSAVG: 1942400 736.908 122.702 136.894 134.44 507.066 -123.473 119.913 -170.544 -1263.69 ENERGY: 1942400 6340.0724 12144.4057 5020.8615 246.6593 -113596.9824 1130.0070 1.7137 0.0000 35400.9476 -53312.3153 310.1611 -88713.2628 -53122.1741 308.1764 -12307.6701 -189.9040 456972.3445 -4.0200 -6.5722 SMD 1942500 -23.2334 -2.74813 -14.4994 0 -0 31.4337 PRESSURE: 1942500 -11719.7 137.933 -11.7594 137.933 -12081.4 -225.77 -1.85008 -236.841 -13051.1 GPRESSURE: 1942500 390.613 199.859 102.154 242.43 252.611 -124.613 229.514 93.0336 -1052.03 PRESSAVG: 1942500 755.215 132.281 53.8525 132.281 434.656 -91.7304 55.0487 -102.568 -1199.44 GPRESSAVG: 1942500 757.919 128.855 54.8632 133.331 437.552 -97.9032 54.9879 -96.9469 -1197.11 ENERGY: 1942500 6355.7122 12213.4532 5005.0159 260.4620 -113311.1399 989.2977 1.5038 0.0000 35302.7836 -53182.9116 309.3010 -88485.6952 -52989.3974 309.0062 -12284.0723 -136.2685 456705.9933 -3.1901 -0.5474 SMD 1942600 -22.8804 -2.68464 -14.686 0 -0 44.3261 PRESSURE: 1942600 -11811.6 101.095 97.5018 101.095 -12537.8 -631.697 115.434 -635.541 -13283.6 GPRESSURE: 1942600 392.5 121.272 281.281 189.936 62.3908 -440.866 54.4965 -171.457 -1159.09 PRESSAVG: 1942600 816.337 213.892 69.2418 213.892 463.286 -111.677 85.7462 -117.182 -1217.98 GPRESSAVG: 1942600 811.052 214.144 82.9179 207.342 470.147 -111.856 80.7888 -103.187 -1212.43 ENERGY: 1942600 6348.5141 12327.5377 5020.3544 236.8996 -113655.8544 1111.4918 3.1599 0.0000 35367.2496 -53240.6473 309.8658 -88607.8969 -53055.1035 309.2933 -12544.3051 -234.7342 455618.1080 20.5474 22.9245 SMD 1942700 -22.9743 -3.08345 -15.0432 0 -0 69.0779 PRESSURE: 1942700 -11009.4 79.586 157.461 79.586 -11807.2 -389.027 171.722 -393.402 -13370.1 GPRESSURE: 1942700 1091.99 -109.406 154.29 203.374 486.272 -325.209 68.419 -205.854 -1168.93 PRESSAVG: 1942700 731.878 64.8699 112.643 64.8699 440.522 -106.166 130.065 -113.789 -1215.41 GPRESSAVG: 1942700 732.948 67.2152 106.112 65.1949 440.486 -95.1892 123.998 -125.515 -1226.05 ENERGY: 1942700 6326.1998 12342.2985 4999.4421 238.4244 -113328.6381 1150.9636 2.5833 0.0000 35099.4908 -53169.2356 307.5199 -88268.7264 -52981.4104 308.7208 -12062.2223 136.4432 456101.8384 -14.3382 -17.5390 SMD 1942800 -22.8866 -3.30391 -15.1147 0 -0 73.9768 PRESSURE: 1942800 -11400.1 -9.48478 181.393 -9.48478 -11445.2 -239.891 182.813 -246.838 -13489.8 GPRESSURE: 1942800 827.498 152.25 266.291 -70.3442 497.898 -175.335 117.52 -155.464 -1333.21 PRESSAVG: 1942800 790.218 27.452 233.596 27.452 443.832 -159.047 237.99 -163.983 -1269.75 GPRESSAVG: 1942800 801.551 27.5759 229.492 29.4116 438.705 -160.96 239.005 -163.17 -1273.09 ENERGY: 1942800 6419.4421 12177.7902 4984.6652 254.3088 -113456.6588 1190.0929 1.5542 0.0000 35266.3589 -53162.4464 308.9819 -88428.8054 -52982.1829 308.5732 -12111.6609 -2.6057 455960.0310 -11.9009 -10.9435 SMD 1942900 -22.9823 -3.43779 -14.8378 0 -0 54.6653 PRESSURE: 1942900 -11281.2 2.38171 85.9964 2.38171 -12019.5 2.02162 101.444 -11.1209 -13687 GPRESSURE: 1942900 973.993 -75.9193 -98.6964 -57.5297 193.134 218.875 120.755 82.1942 -1631.81 PRESSAVG: 1942900 772.595 109.247 192.478 109.247 485.304 -58.5353 204.016 -70.8128 -1284.14 GPRESSAVG: 1942900 768.065 106.382 187.831 105.67 490.137 -66.1119 205.451 -81.4178 -1279.37 ENERGY: 1942900 6361.3398 12370.5929 4996.2375 236.8464 -113577.5151 1207.6654 2.4028 0.0000 35317.6761 -53084.7543 309.4315 -88402.4304 -52895.0410 309.9081 -12329.2554 -154.8947 455822.3163 -8.7466 -7.0549 SMD 1943000 -23.3358 -3.55788 -14.3899 0 -0 23.4753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1943000 -11155.1 0.693651 139.157 0.693651 -11592.8 -270.918 153.538 -283.542 -13188.5 GPRESSURE: 1943000 1052.54 197.992 132.581 89.3048 521.003 -203.199 281.881 -36.5576 -1282.46 PRESSAVG: 1943000 894.505 99.4572 168.648 99.4572 435.778 -132.738 184.755 -143.918 -1270.17 GPRESSAVG: 1943000 895.317 112.82 165.242 96.5742 436.915 -128.425 194.782 -129.342 -1277.92 TIMING: 1943000 CPU: 45225.6, 0.0232299/step Wall: 45225.6, 0.0232299/step, 26.1788 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1943000 6351.7873 12410.2710 5001.8714 243.9533 -113378.6938 1134.4954 1.6594 0.0000 35200.4903 -53034.1657 308.4048 -88234.6560 -52851.7306 309.3745 -11978.7766 97.0272 454951.7846 20.0374 18.1052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1943000 WRITING COORDINATES TO DCD FILE AT STEP 1943000 WRITING COORDINATES TO RESTART FILE AT STEP 1943000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1943000 FINISHED WRITING RESTART VELOCITIES SMD 1943100 -23.9066 -3.57179 -14.0798 0 -0 1.86393 PRESSURE: 1943100 -11558.8 29.53 432.814 29.53 -12157.4 -99.7482 449.814 -118.943 -13663.7 GPRESSURE: 1943100 903.513 73.1545 244.298 343.914 218.861 243.09 320.788 -67.9939 -1525.34 PRESSAVG: 1943100 831.125 62.6249 236.877 62.6249 431.568 -80.8455 245.747 -95.7604 -1267.71 GPRESSAVG: 1943100 832.793 48.5136 240.371 75.5477 427.034 -88.8498 242.822 -103.807 -1262.75 ENERGY: 1943100 6434.7466 12330.3301 5043.6849 238.0064 -113400.6583 1193.9217 1.8158 0.0000 35136.3727 -53021.7802 307.8430 -88158.1529 -52845.1501 308.9848 -12459.9560 -134.3214 455155.2193 -1.6741 -0.9758 SMD 1943200 -23.8835 -4.14427 -13.8551 0 0 -13.8187 PRESSURE: 1943200 -11077.7 -111.455 160.508 -111.455 -11832 -43.1683 168.709 -57.3271 -13847.4 GPRESSURE: 1943200 1324.3 -17.1958 97.0236 -4.08588 447.544 47.6184 112.232 255.233 -1581.27 PRESSAVG: 1943200 940.4 115.724 238.789 115.724 310.45 -112.11 252.339 -125.243 -1337.53 GPRESSAVG: 1943200 934.863 125.071 244.623 107.564 313.349 -109.577 245.463 -107.824 -1331.95 ENERGY: 1943200 6340.1450 12263.5800 5017.6863 259.8940 -113482.2591 1230.4858 2.7705 0.0000 35292.3571 -53075.3403 309.2097 -88367.6974 -52889.3106 309.1398 -12252.3278 63.5250 455274.3613 -28.8931 -27.9135 SMD 1943300 -23.4252 -3.99628 -14.2202 0 -0 11.4785 PRESSURE: 1943300 -10788.3 60.1258 71.3097 60.1258 -11756.3 121.228 78.4429 110.682 -12980.9 GPRESSURE: 1943300 1339.6 186.144 41.8327 48.382 419.44 -37.0061 218.503 -242.668 -978.785 PRESSAVG: 1943300 942.329 101.184 81.4282 101.184 308.334 11.4009 91.8233 -1.77174 -1280.05 GPRESSAVG: 1943300 941.045 96.9652 70.7166 99.7099 306.185 16.2644 109.408 -15.4542 -1289.18 ENERGY: 1943300 6348.2426 12245.5588 5069.8360 238.2059 -113388.2028 1210.0514 3.2580 0.0000 35269.6656 -53003.3845 309.0109 -88273.0500 -52821.3584 309.4301 -11841.8196 260.0852 454173.7572 -9.7964 -13.9837 SMD 1943400 -22.9061 -3.38652 -14.2558 0 -0 13.884 PRESSURE: 1943400 -11356.6 -26.5414 321.824 -26.5414 -12361.3 -300.455 335.548 -306.833 -13362.9 GPRESSURE: 1943400 603.006 -81.2387 235.175 46.7234 -160.355 -279.282 361.459 -89.9946 -1241.69 PRESSAVG: 1943400 933.16 61.1343 252.151 61.1343 333.505 -48.0294 258.72 -59.6448 -1251.33 GPRESSAVG: 1943400 929.005 62.2925 269.566 75.0859 336.919 -39.1233 244.746 -59.1094 -1241.62 ENERGY: 1943400 6319.3425 12323.4510 5065.9772 221.9164 -113016.7717 873.6258 3.3372 0.0000 35166.3332 -53042.7884 308.1055 -88209.1216 -52860.9804 309.3168 -12360.2615 -266.3463 455208.3364 5.1121 8.1017 SMD 1943500 -22.5055 -2.37912 -14.1257 0 -0 4.77423 PRESSURE: 1943500 -11241.1 71.7511 414.749 71.7511 -11472.2 -232.063 424 -230.903 -13529.1 GPRESSURE: 1943500 756.441 1.12944 216.743 142.16 625.382 -87.0153 -12.7914 35.9361 -1208.01 PRESSAVG: 1943500 777.17 57.5862 159.033 57.5862 399.558 -34.9895 168.603 -40.2216 -1175.4 GPRESSAVG: 1943500 776.187 47.1323 145.162 49.5986 403.356 -45.3186 175.166 -38.9892 -1174.53 ENERGY: 1943500 6359.2386 12282.1902 5072.4840 235.3251 -113421.4841 1251.3897 3.1713 0.0000 35226.2610 -52991.4243 308.6306 -88217.6853 -52806.9031 308.6115 -12080.8185 57.9382 454720.7553 0.4437 1.6726 SMD 1943600 -22.6737 -2.41957 -14.1218 0 -0 4.42941 PRESSURE: 1943600 -11479.3 83.6985 446.015 83.6985 -11792.5 -490.184 455.136 -494.68 -13429.7 GPRESSURE: 1943600 824.799 101.492 269.756 274.794 638.489 -400.859 407.57 -469.132 -1252.56 PRESSAVG: 1943600 800.511 112.881 288.115 112.881 329.392 -36.5494 296.822 -36.5911 -1153.39 GPRESSAVG: 1943600 809.398 109.22 287.211 110.152 326.608 -40.3751 285.084 -41.4414 -1165.84 ENERGY: 1943600 6417.2816 12361.5246 5093.4506 244.5137 -113127.8114 982.4414 2.0137 0.0000 35168.3857 -52858.2001 308.1235 -88026.5858 -52674.2955 309.6106 -12233.8221 70.2429 455948.5888 -7.8302 -9.9440 SMD 1943700 -23.1264 -2.4598 -13.7253 0 0 -23.1863 PRESSURE: 1943700 -11763.3 -184.751 296.38 -184.751 -12120.9 -290.034 311.742 -295.113 -13253.2 GPRESSURE: 1943700 740.207 -18.6913 317.419 70.1198 444.987 -110.51 389.954 -332.476 -1205.04 PRESSAVG: 1943700 853.953 66.6648 142.227 66.6648 329.132 -201.183 149.745 -207.377 -1232.88 GPRESSAVG: 1943700 858.848 76.8471 145.932 62.9878 322.992 -200.541 158.658 -197.371 -1225.85 ENERGY: 1943700 6337.1798 12301.9108 5058.7844 240.6420 -113366.0232 1189.1690 2.1288 0.0000 35450.3323 -52785.8762 310.5938 -88236.2085 -52595.5037 309.3550 -12379.1224 -6.6169 455239.2411 -16.5983 -14.6689 SMD 1943800 -22.8391 -3.15916 -13.6017 0 0 -31.844 PRESSURE: 1943800 -11690.6 152.743 324.814 152.743 -11582.5 -438.698 330.931 -448.69 -12973.8 GPRESSURE: 1943800 655.455 139.162 269.791 46.1891 495.651 -329.601 164.359 -457.993 -836.178 PRESSAVG: 1943800 842.228 53.5945 293.228 53.5945 408.321 -208.365 299.573 -215.527 -1186.92 GPRESSAVG: 1943800 829.965 46.3531 292.447 63.805 408.42 -206.796 294.081 -218.284 -1190.74 ENERGY: 1943800 6392.7812 12221.2390 5013.7524 258.6888 -113066.3749 992.3122 0.8733 0.0000 35260.1508 -52926.5772 308.9275 -88186.7280 -52740.1710 309.8415 -12082.2910 104.9760 455022.3082 21.2095 15.8810 SMD 1943900 -22.8217 -4.01728 -14.0897 0 -0 1.99099 PRESSURE: 1943900 -11221.4 345.777 365.068 345.777 -11739.6 -23.7244 360.921 -24.0321 -13074 GPRESSURE: 1943900 793.585 160.791 117.602 245.611 523.173 26.0654 170.52 -16.596 -1071.14 PRESSAVG: 1943900 694.932 30.4818 174.221 30.4818 433.648 -112.425 177.922 -116.842 -1053.04 GPRESSAVG: 1943900 695.433 33.0892 175.955 25.7179 436.832 -110.646 178.584 -112.413 -1051.06 ENERGY: 1943900 6356.4833 12163.1573 5114.3204 257.2066 -113232.1754 1133.4286 0.9662 0.0000 35347.8368 -52858.7762 309.6958 -88206.6130 -52670.6066 309.4579 -12011.6469 81.8724 455145.0959 25.1790 27.0696 SMD 1944000 -23.0039 -4.10151 -14.9299 0 -0 60.2984 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1944000 -11317.6 -318.203 522.578 -318.203 -12093.6 -220.127 522.258 -220.993 -12980.4 GPRESSURE: 1944000 789.544 -190.475 22.2842 -125.856 264.514 78.01 237.166 -160.839 -912.353 PRESSAVG: 1944000 765.444 -4.88837 170.108 -4.88837 388.053 -102.069 166.814 -103.979 -1136.3 GPRESSAVG: 1944000 776.57 -11.1676 157.962 -6.10455 386.942 -101.829 173.399 -108.891 -1134.25 TIMING: 1944000 CPU: 45248.8, 0.023215/step Wall: 45248.8, 0.023215/step, 26.1556 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1944000 6360.3687 12243.5797 5068.8232 258.8601 -113304.1752 1168.3143 1.4904 0.0000 35304.6259 -52898.1128 309.3172 -88202.7386 -52708.8626 309.9353 -12130.5346 47.2350 455666.5302 5.7309 9.7547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1944000 WRITING COORDINATES TO DCD FILE AT STEP 1944000 WRITING COORDINATES TO RESTART FILE AT STEP 1944000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1944000 FINISHED WRITING RESTART VELOCITIES SMD 1944100 -23.2087 -3.87721 -15.4821 0 -0 98.5948 PRESSURE: 1944100 -11358.4 -278.25 411.788 -278.25 -11612 -127.251 411.119 -126.835 -12668.3 GPRESSURE: 1944100 919.53 -383.964 -112.085 -208.886 467.543 -201.819 -8.82902 -120.437 -748.666 PRESSAVG: 1944100 853.938 -29.8612 219.536 -29.8612 364.034 -49.8639 219.765 -48.0193 -1131.71 GPRESSAVG: 1944100 853.646 -21.1892 226.432 -27.857 356.484 -52.5592 209.004 -40.8786 -1131.1 ENERGY: 1944100 6398.7657 12191.6350 5093.0765 265.4598 -113386.0756 1192.9686 2.0206 0.0000 35259.2458 -52982.9036 308.9196 -88242.1494 -52801.0249 309.4992 -11879.5583 212.8023 455415.8703 28.7523 26.3433 SMD 1944200 -23.4266 -3.92054 -15.4719 0 -0 97.8174 PRESSURE: 1944200 -11285.3 174.75 114.268 174.75 -11479 -97.5032 114.172 -101.831 -12978.6 GPRESSURE: 1944200 1105.42 25.5406 181.45 47.4793 786.664 46.3788 45.6316 -83.355 -825.591 PRESSAVG: 1944200 748.324 21.322 148.635 21.322 434.999 -47.9141 150.623 -48.842 -1176.52 GPRESSAVG: 1944200 749.115 25.3321 150.268 19.0008 439.037 -47.4275 160.021 -60.1678 -1172.5 ENERGY: 1944200 6370.9714 12302.8571 5071.2485 234.9612 -113713.6981 1470.7332 4.1604 0.0000 35360.3179 -52898.4483 309.8051 -88258.7662 -52713.4097 309.7530 -11914.3149 355.4984 455001.1422 2.2685 5.2163 LDB: ============= START OF LOAD BALANCING ============== 45297.8 LDB: ============== END OF LOAD BALANCING =============== 45297.8 SMD 1944300 -23.783 -3.87881 -15.2495 0 -0 82.295 PRESSURE: 1944300 -11295.6 -53.7502 262.829 -53.7502 -12118.7 280.12 254.138 271.384 -13124.7 GPRESSURE: 1944300 939.921 -21.7983 53.7136 123.34 181.518 151.095 77.5877 89.1014 -943.092 PRESSAVG: 1944300 742.971 -44.2428 232.057 -44.2428 450.015 13.9281 227.301 9.19668 -1091.99 GPRESSAVG: 1944300 735.9 -38.4864 235.1 -40.3716 455.009 12.1212 218.077 11.5792 -1090.1 ENERGY: 1944300 6270.5126 12330.3511 5037.4468 240.8337 -113332.5963 1220.4245 3.0172 0.0000 35290.8487 -52939.1617 309.1965 -88230.0104 -52753.4914 309.7843 -12179.6756 59.4488 455887.8375 33.6643 33.6030 LDB: ============= START OF LOAD BALANCING ============== 45300.1 LDB: TIME 45300.1 LOAD: AVG 1.53019 MAX 1.57838 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24911 LDB: TIME 45300.1 LOAD: AVG 1.53019 MAX 1.57838 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24911 LDB: ============== END OF LOAD BALANCING =============== 45300.1 SMD 1944400 -23.7333 -4.14756 -14.7121 0 -0 44.8916 PRESSURE: 1944400 -11789.4 -131.951 375.187 -131.951 -11393.2 -194.26 373.459 -196.456 -13605.6 GPRESSURE: 1944400 570.815 -126.997 297.8 -58.4763 501.535 -177.188 112.498 -329.348 -1314.67 PRESSAVG: 1944400 713.82 32.7634 222.371 32.7634 477.725 -16.4634 221.293 -23.0144 -1201.86 GPRESSAVG: 1944400 714.066 27.9867 220.145 28.5637 470.661 -19.2725 223.539 -22.6501 -1214.78 ENERGY: 1944400 6495.2427 12386.0780 4998.9608 251.4924 -113448.6477 1258.3053 2.4104 0.0000 35150.5834 -52905.5746 307.9676 -88056.1581 -52725.3855 309.8192 -12262.7075 -80.7721 455731.4720 -3.4397 -10.0169 SMD 1944500 -23.7084 -4.31358 -14.2308 0 -0 11.3839 PRESSURE: 1944500 -11663.2 -224.629 1.7263 -224.629 -12211.9 -95.5826 3.27144 -105.971 -14290.7 GPRESSURE: 1944500 468.481 -52.8227 -7.89757 -105.336 -125.78 -261.884 6.01017 -75.9629 -1958.73 PRESSAVG: 1944500 797.697 19.6016 162.86 19.6016 444.534 -47.2048 161.547 -53.9386 -1301.34 GPRESSAVG: 1944500 793.123 15.9456 169.48 14.9037 448.099 -44.4232 171.251 -58.1698 -1291.15 ENERGY: 1944500 6377.4446 12304.6562 5027.2909 257.3249 -113063.2294 902.6043 2.1791 0.0000 35357.8988 -52833.8307 309.7839 -88191.7295 -52645.6107 309.5465 -12721.9250 -538.6777 456411.6295 -19.7016 -16.6437 SMD 1944600 -23.8076 -4.19634 -14.1299 0 -0 4.2976 PRESSURE: 1944600 -11442.5 -201.06 250.044 -201.06 -11038.9 31.199 247.253 18.2316 -13029.7 GPRESSURE: 1944600 607.833 -49.4795 225.782 -142.05 535.205 160.54 303.848 22.2478 -1024.07 PRESSAVG: 1944600 794.907 38.0964 162.33 38.0964 362.516 -32.5083 161.05 -45.995 -1133.64 GPRESSAVG: 1944600 797.294 39.6845 166.826 38.6583 362.247 -37.9137 148.051 -41.3383 -1130.42 ENERGY: 1944600 6360.0453 12327.2464 5056.7443 261.0020 -113199.4585 1151.6191 2.3077 0.0000 35269.7281 -52770.7657 309.0114 -88040.4938 -52588.1091 310.2167 -11837.0213 39.6548 455067.2749 7.9285 9.7081 SMD 1944700 -23.7484 -4.48737 -13.9395 0 0 -8.99941 PRESSURE: 1944700 -11654.4 -285.633 166.069 -285.633 -11633.7 90.531 174.28 84.9603 -13220.9 GPRESSURE: 1944700 672.175 -214.037 116.852 -134.58 156.921 77.0993 292.231 -110.193 -929.882 PRESSAVG: 1944700 739.567 133.768 218.971 133.768 532.252 -14.9373 220.995 -19.9236 -1226.25 GPRESSAVG: 1944700 745.886 131.444 213.283 139.59 532.928 -4.57647 229.355 -30.9659 -1230.24 ENERGY: 1944700 6383.2225 12310.4435 5025.3706 247.5616 -113114.4376 1083.8405 2.2435 0.0000 35227.9997 -52833.7558 308.6458 -88061.7555 -52651.7653 310.0074 -12169.6725 -33.5949 455746.7667 15.1895 16.1909 SMD 1944800 -23.7358 -4.61302 -14.2192 0 -0 10.3649 PRESSURE: 1944800 -10912.8 -233.191 301.81 -233.191 -11644.8 0.103723 313.814 -11.6912 -13448.6 GPRESSURE: 1944800 1445.44 14.9336 142.872 -116.667 462.192 146.195 300.161 7.36494 -1021.43 PRESSAVG: 1944800 880.055 6.54275 247.098 6.54275 312.018 58.3011 255.593 47.6485 -1212.65 GPRESSAVG: 1944800 885.919 -0.680859 246.334 10.7208 317.168 58.6839 257.45 47.688 -1214.13 ENERGY: 1944800 6305.9018 12188.8219 5040.7487 263.1761 -113078.4291 1264.8005 2.9393 0.0000 35132.5671 -52879.4736 307.8097 -88012.0407 -52696.8954 309.4600 -12002.0306 295.3982 456010.9819 -6.8599 -3.6808 SMD 1944900 -23.4825 -4.74487 -14.6669 0 -0 41.4032 PRESSURE: 1944900 -11628.9 72.0975 231.713 72.0975 -11694.9 33.7694 249.227 17.9265 -13889.1 GPRESSURE: 1944900 647.72 175.905 279.332 89.1226 559.321 71.8513 200.949 36.1208 -1731.79 PRESSAVG: 1944900 730.163 55.6025 166.804 55.6025 497.349 -32.2768 179.667 -45.0756 -1201.26 GPRESSAVG: 1944900 715.455 50.7654 161.403 48.9887 499.054 -33.9503 174.394 -44.6168 -1203.2 ENERGY: 1944900 6428.7932 12152.4976 4997.8079 264.2307 -113167.2644 1011.9013 3.0836 0.0000 35370.4095 -52938.5407 309.8935 -88308.9502 -52750.4913 308.9949 -12404.3024 -174.9166 455865.6268 8.7520 3.7703 SMD 1945000 -23.6191 -4.26013 -14.7017 0 -0 43.7526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1945000 -11646.4 -51.7408 -50.3058 -51.7408 -12263.2 -244.773 -44.498 -236.657 -13593.2 GPRESSURE: 1945000 858.796 109.228 -102.899 62.411 76.2443 -264.545 43.1662 -121.37 -1296.02 PRESSAVG: 1945000 789.828 146.579 151.092 146.579 416.711 -53.5223 156.911 -57.4755 -1222.62 GPRESSAVG: 1945000 785.684 157.675 157.863 147.019 421.078 -58.5696 160.667 -43.8359 -1222.44 TIMING: 1945000 CPU: 45272, 0.0232282/step Wall: 45272, 0.0232282/step, 26.164 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1945000 6406.7258 12319.1631 5109.3168 245.8271 -113290.9767 1052.8931 2.7376 0.0000 35229.5011 -52924.8121 308.6590 -88154.3132 -52739.9366 309.4806 -12500.9747 -120.3265 455249.3254 -5.3590 -5.2243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1945000 WRITING COORDINATES TO DCD FILE AT STEP 1945000 WRITING COORDINATES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART VELOCITIES SMD 1945100 -23.4107 -3.87466 -14.7429 0 -0 46.542 PRESSURE: 1945100 -11483.6 42.7734 318.134 42.7734 -11626.4 91.5614 314.293 96.1855 -13442.3 GPRESSURE: 1945100 674.879 141.225 188.693 143.969 421.465 85.5259 99.7975 116.045 -1152.03 PRESSAVG: 1945100 858.663 104.446 157.813 104.446 408.036 56.2886 159.558 61.2942 -1201.75 GPRESSAVG: 1945100 866.104 109.813 154.337 107.995 390.299 72.1077 161.663 53.3287 -1199.53 ENERGY: 1945100 6328.5236 12336.5112 4952.0610 239.6624 -113053.8070 961.2245 2.2759 0.0000 35351.3953 -52882.1530 309.7269 -88233.5484 -52697.9598 309.7412 -12184.0915 -18.5633 455118.3573 21.6495 18.9586 SMD 1945200 -23.2038 -3.39598 -14.6469 0 -0 39.8021 PRESSURE: 1945200 -11451.2 57.9758 544.972 57.9758 -11981.5 -94.6654 546.78 -89.0327 -13119.9 GPRESSURE: 1945200 474.905 85.3264 496.046 95.4716 274.162 -15.9167 393.445 -151.641 -1121.94 PRESSAVG: 1945200 802.427 100.304 227.133 100.304 394.397 8.70955 230.038 15.5288 -1240.31 GPRESSAVG: 1945200 801.069 95.1844 234.873 100.857 390.575 -0.50367 224.864 8.58168 -1245.72 ENERGY: 1945200 6437.1179 12271.2340 5012.3852 261.5225 -113033.8375 964.0339 2.3201 0.0000 35286.9744 -52798.2495 309.1625 -88085.2239 -52618.9057 309.2418 -12184.2124 -124.2914 455695.7532 -14.4941 -18.0249 SMD 1945300 -22.8353 -3.16615 -14.3574 0 -0 19.6201 PRESSURE: 1945300 -11170.6 254.768 277.791 254.768 -11538.4 210.151 282.074 203.542 -13485.7 GPRESSURE: 1945300 837.516 45.6387 127.613 321.733 757.515 72.4047 182.097 298.148 -1217.04 PRESSAVG: 1945300 845.153 141.002 288.949 141.002 304.891 -25.9281 291.366 -28.6052 -1336.69 GPRESSAVG: 1945300 845.542 142.126 280.62 141.459 312.536 -26.6213 292.433 -23.4142 -1330.73 ENERGY: 1945300 6404.2631 12329.5549 5042.9947 238.5745 -113575.5478 1393.6876 1.5010 0.0000 35350.4761 -52814.4959 309.7189 -88164.9720 -52633.7882 309.9191 -12064.8956 125.9989 454922.8020 -62.2147 -57.5489 SMD 1945400 -22.3418 -2.86578 -13.9935 0 0 -5.72983 PRESSURE: 1945400 -11602.3 245.016 215.852 245.016 -12162.4 331.679 233.473 331.669 -14198.7 GPRESSURE: 1945400 413.861 251.056 149.442 153.809 -6.22788 327.467 69.0566 211.771 -2018.97 PRESSAVG: 1945400 902.847 125.416 157.694 125.416 364.887 187.031 168.079 181.328 -1201.23 GPRESSAVG: 1945400 901.535 127.035 156.795 128.144 369.082 187.258 162.229 189.483 -1195.88 ENERGY: 1945400 6407.0483 12361.7504 5066.0135 251.8064 -113205.3065 1015.7899 1.4307 0.0000 35297.5322 -52803.9351 309.2550 -88101.4673 -52615.9285 310.3404 -12654.4572 -537.1136 455165.1130 22.1682 24.9135 SMD 1945500 -22.7398 -3.289 -14.0298 0 0 -3.27884 PRESSURE: 1945500 -11073 40.2576 261.236 40.2576 -11284.5 122.982 262.314 124.553 -13126.2 GPRESSURE: 1945500 1161.28 38.3502 217.455 52.3508 800.904 187.016 271.372 186.488 -1025.18 PRESSAVG: 1945500 741.98 123.258 27.8248 123.258 387.072 163.347 34.4496 160.538 -1129.34 GPRESSAVG: 1945500 750.593 121.2 44.217 110.763 380.152 163.184 33.8622 155.376 -1137.23 ENERGY: 1945500 6428.2750 12340.6621 5063.6799 258.6542 -112914.8155 837.8739 0.9770 0.0000 35149.8552 -52834.8380 307.9612 -87984.6933 -52651.6812 309.4676 -11827.8935 312.3341 453986.5620 -0.0965 -2.1626 SMD 1945600 -23.2278 -3.75598 -14.1441 0 -0 4.59309 PRESSURE: 1945600 -11409.4 120.319 131.986 120.319 -11857.5 173.97 128.32 175.809 -13355.6 GPRESSURE: 1945600 772.662 30.4952 155.219 159.703 341.416 188.839 -59.0284 18.2701 -1064.27 PRESSAVG: 1945600 815.609 131.474 91.6069 131.474 335.981 123.767 91.6611 126.24 -1176.97 GPRESSAVG: 1945600 815.314 136.156 81.0644 127.198 342.697 122.409 93.8313 122.195 -1187.64 ENERGY: 1945600 6352.2588 12274.0907 5045.0271 240.4565 -113184.1157 1130.4136 1.2886 0.0000 35371.2369 -52769.3435 309.9008 -88140.5804 -52586.6454 309.5096 -12207.5089 16.6044 454336.7350 -8.4609 -9.8760 SMD 1945700 -23.3226 -4.15519 -14.4154 0 -0 23.3719 PRESSURE: 1945700 -11096.6 108.818 123.525 108.818 -12041.7 745.865 111.154 749.401 -13279.5 GPRESSURE: 1945700 891.827 138.147 68.6381 66.093 344.777 648.895 164.707 624.318 -882.755 PRESSAVG: 1945700 835.13 61.2209 51.4421 61.2209 369.008 237.391 44.6123 239.629 -1141.07 GPRESSAVG: 1945700 828.754 59.7104 55.6946 72.3379 366.593 235.421 39.1587 239.107 -1133.54 ENERGY: 1945700 6432.3391 12232.6428 5006.8061 255.1233 -113179.1514 1182.3823 1.4332 0.0000 35230.2509 -52838.1737 308.6655 -88068.4245 -52661.1969 309.6914 -12139.2537 117.9496 454522.1082 21.0228 20.6018 SMD 1945800 -23.3252 -4.68885 -14.3821 0 -0 20.9887 PRESSURE: 1945800 -10987.7 -75.5511 395.25 -75.5511 -12250.9 452.632 388.854 454.201 -13749.4 GPRESSURE: 1945800 1079.47 -85.8832 161.731 -92.8704 145.353 304.005 31.8318 396.814 -1223.23 PRESSAVG: 1945800 834.011 106.7 47.2122 106.7 234.815 222.497 35.9293 224.257 -1134.93 GPRESSAVG: 1945800 839.335 97.675 42.4628 119.045 230.584 221.264 44.2724 228.139 -1139.21 ENERGY: 1945800 6513.4630 12309.3670 5036.4853 241.2966 -113292.1031 1182.3952 1.7038 0.0000 35162.6594 -52844.7328 308.0734 -88007.3922 -52670.4531 310.0753 -12329.3462 0.5297 455915.9345 -22.0354 -23.0987 SMD 1945900 -23.2468 -4.58203 -14.4816 0 -0 27.8326 PRESSURE: 1945900 -11222.9 -92.6017 224.404 -92.6017 -12190.2 247.105 216.13 243.712 -13873.9 GPRESSURE: 1945900 871.999 -240.055 219.515 -140.089 23.8286 168.914 291.055 23.4401 -1602.54 PRESSAVG: 1945900 902.83 30.9682 57.0628 30.9682 261.024 84.3897 49.1053 87.108 -1248.88 GPRESSAVG: 1945900 904.973 36.0539 65.2141 15.5168 255.832 85.1724 50.3991 86.4574 -1241.48 ENERGY: 1945900 6488.8757 12397.0513 5128.7527 239.4663 -113384.8412 1078.7756 0.9116 0.0000 35147.6172 -52903.3907 307.9416 -88051.0080 -52726.1681 309.5647 -12428.9950 -235.5724 454735.1876 -28.3409 -26.8931 SMD 1946000 -22.9241 -3.22155 -14.2974 0 -0 14.9646 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1946000 -11461.9 -245.173 159.503 -245.173 -11691.1 21.8682 152.835 6.59632 -13704.7 GPRESSURE: 1946000 628.136 -63.9116 78.3391 -84.4509 405.683 63.9646 161.762 22.8755 -1335.98 PRESSAVG: 1946000 852.451 23.0861 49.5737 23.0861 410.932 183.161 42.2892 172.409 -1219.03 GPRESSAVG: 1946000 856.282 17.5903 47.0176 28.8066 410.885 183.607 41.4415 170.382 -1215.14 TIMING: 1946000 CPU: 45295.2, 0.0232111/step Wall: 45295.2, 0.0232111/step, 26.1383 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1946000 6377.2024 12337.3789 5028.4595 249.8788 -112988.6701 958.3743 1.5131 0.0000 35307.8000 -52728.0632 309.3450 -88035.8631 -52541.8128 310.3577 -12285.8727 -100.7200 455867.0024 14.7848 17.3409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1946000 WRITING COORDINATES TO DCD FILE AT STEP 1946000 WRITING COORDINATES TO RESTART FILE AT STEP 1946000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1946000 FINISHED WRITING RESTART VELOCITIES SMD 1946100 -22.7494 -2.08708 -14.6167 0 -0 37.0831 PRESSURE: 1946100 -11159.7 -104.951 167.231 -104.951 -11813.8 -101.918 165.043 -121.687 -13807.1 GPRESSURE: 1946100 915.234 218.195 51.9436 291.446 527.51 -42.2511 227.321 72.1879 -1508.26 PRESSAVG: 1946100 926.087 105.453 32.2167 105.453 295.164 135.487 28.0524 116.777 -1256.19 GPRESSAVG: 1946100 918.775 111.771 31.8008 109.667 300.15 136.566 40.9592 121.353 -1263.27 ENERGY: 1946100 6377.0048 12252.3895 5005.7140 251.0065 -113089.3959 977.2416 3.0469 0.0000 35407.8815 -52815.1111 310.2218 -88222.9926 -52624.1706 309.5941 -12260.2086 -21.8397 455427.9205 -11.6471 -14.7825 SMD 1946200 -23.0691 -2.24626 -14.2424 0 -0 11.0085 PRESSURE: 1946200 -10987.7 -108.012 25.1494 -108.012 -11378.5 -249.774 40.0444 -274.269 -13675.5 GPRESSURE: 1946200 1014.62 3.16864 102.596 73.7875 514.441 -51.7806 8.53096 -65.2646 -1521.86 PRESSAVG: 1946200 916.811 75.13 29.3273 75.13 417.813 151.511 36.5485 129.99 -1340.2 GPRESSAVG: 1946200 912.832 74.5478 36.9662 83.2148 415.192 159.182 29.4268 127.351 -1331.39 ENERGY: 1946200 6420.1106 12408.9434 5088.1271 274.3699 -113301.2264 1145.5759 3.2386 0.0000 35213.6911 -52747.1697 308.5205 -87960.8608 -52566.8864 309.7254 -12013.9136 2.3991 455135.8160 -1.8589 -1.1225 SMD 1946300 -22.9352 -2.89898 -14.3019 0 -0 15.0707 PRESSURE: 1946300 -11584.8 25.1347 -349.988 25.1347 -12055.8 -14.5185 -356.646 -20.193 -13717.3 GPRESSURE: 1946300 883.723 60.4348 -192.291 115.711 172.056 132.108 -250.044 -55.191 -1561.45 PRESSAVG: 1946300 848.988 77.2246 29.8634 77.2246 441.208 4.11911 31.6389 -7.64434 -1250.6 GPRESSAVG: 1946300 858.447 69.0217 20.0956 64.9466 445.902 -7.01746 30.8782 1.07513 -1257.37 ENERGY: 1946300 6429.9048 12301.1470 5064.4515 263.8954 -113238.7754 1110.0891 2.8438 0.0000 35151.9569 -52914.4869 307.9796 -88066.4438 -52731.4375 309.9072 -12452.6284 -168.5580 455737.5557 13.1997 15.6591 SMD 1946400 -22.7345 -3.33559 -14.9702 0 -0 61.4359 PRESSURE: 1946400 -11740.3 262.322 -380.384 262.322 -11923.1 -70.1123 -387.366 -71.4129 -12773.7 GPRESSURE: 1946400 614.378 -21.1803 -75.1091 135.354 639.274 33.8403 -65.9275 -76.4156 -659.484 PRESSAVG: 1946400 779.946 69.1231 18.5997 69.1231 464.773 -10.1004 14.046 -14.0379 -1258.2 GPRESSAVG: 1946400 768.553 68.5612 9.3951 64.3528 466.219 -8.0354 14.2885 -24.0536 -1259.24 ENERGY: 1946400 6415.0684 12295.7026 5155.3900 236.7464 -113615.8086 1488.1580 0.7265 0.0000 35132.1094 -52891.9073 307.8057 -88024.0168 -52716.6940 309.4573 -12145.6826 198.0562 454904.4938 -4.4945 -8.1552 SMD 1946500 -22.9585 -3.38295 -14.8598 0 -0 53.6927 PRESSURE: 1946500 -11693.2 271.692 -277.261 271.692 -12071.3 192.965 -276.985 179.931 -12770.1 GPRESSURE: 1946500 566.059 47.9748 -96.1769 86.0595 241.315 314.083 -16.9736 280.5 -1107.46 PRESSAVG: 1946500 646.261 141.539 -59.9934 141.539 460.494 31.8926 -69.0706 25.2162 -1057.6 GPRESSAVG: 1946500 640.639 159.311 -47.3163 144.468 458.991 31.7659 -77.2802 32.3925 -1066.21 ENERGY: 1946500 6439.7918 12194.4925 5041.3022 251.6592 -113016.8655 894.0809 0.9253 0.0000 35367.2067 -52827.4070 309.8655 -88194.6137 -52641.5934 310.6977 -12178.2172 -100.0276 455929.5212 16.3856 11.1406 SMD 1946600 -23.2625 -3.3705 -14.2804 0 -0 13.3697 PRESSURE: 1946600 -11321.5 -183.016 -340.329 -183.016 -12244.5 -158.747 -339.506 -161.632 -13101.8 GPRESSURE: 1946600 669.909 -254.385 -149.742 -210.283 -79.8307 -58.4474 -36.5365 56.8854 -1249.81 PRESSAVG: 1946600 806.693 144.248 -18.9467 144.248 377.975 53.085 -19.5573 45.7142 -1220.71 GPRESSAVG: 1946600 818.069 136.645 -21.2364 144.254 371.21 66.2706 -10.9996 44.1724 -1215.55 ENERGY: 1946600 6401.0462 12286.5165 5033.7112 244.2954 -112999.7108 1049.9121 0.7562 0.0000 35196.7071 -52786.7662 308.3717 -87983.4733 -52606.0338 309.3404 -12222.6098 -219.9112 456439.3389 -12.0157 -8.7557 SMD 1946700 -23.3975 -3.45375 -13.7276 0 0 -25.1123 PRESSURE: 1946700 -10845.7 295.508 -0.411375 295.508 -11927.4 -89.1673 8.22315 -95.6481 -12559 GPRESSURE: 1946700 1081.27 201.797 -74.7261 155.264 426.068 -66.1901 -44.1844 78.8336 -858.337 PRESSAVG: 1946700 740.134 83.4023 -96.4437 83.4023 302.847 -68.6699 -91.161 -73.3503 -1014.44 GPRESSAVG: 1946700 748.328 86.6652 -104.713 85.0143 306.94 -82.4547 -94.2701 -65.5468 -1018.43 ENERGY: 1946700 6283.7969 12337.6473 5037.0495 238.7305 -113195.6972 1133.7503 1.4155 0.0000 35339.4474 -52823.8596 309.6223 -88163.3071 -52635.3436 309.7292 -11777.3543 216.3345 456464.2686 9.5130 12.2808 SMD 1946800 -23.3366 -3.46118 -14.1427 0 -0 3.66039 PRESSURE: 1946800 -11166.3 516.825 -368.301 516.825 -12245.8 -388.125 -363.678 -391.492 -13364.5 GPRESSURE: 1946800 741.601 210.409 -201.551 313.788 -69.8948 -281.419 -162.789 -196.323 -1289.32 PRESSAVG: 1946800 832.381 85.7831 -44.6071 85.7831 231.352 4.31408 -33.8299 1.50528 -1058.04 GPRESSAVG: 1946800 825.689 81.5705 -42.3888 85.1247 239.342 13.5944 -37.2913 -14.9494 -1048.29 ENERGY: 1946800 6342.0769 12267.6699 5049.4773 233.6440 -113478.8260 1258.7148 0.9573 0.0000 35441.0842 -52885.2015 310.5127 -88326.2858 -52702.3133 310.2978 -12258.8746 -205.8727 457054.0796 1.8967 5.5811 SMD 1946900 -23.1968 -4.17539 -14.7196 0 -0 43.6729 PRESSURE: 1946900 -11325 310.12 -211.7 310.12 -11812.8 -99.4864 -214.158 -100.16 -13534.3 GPRESSURE: 1946900 951.507 174.807 -172.017 264.031 273.645 12.6046 -319.203 -72.1378 -1160.13 PRESSAVG: 1946900 865.873 131.312 -99.3503 131.312 367.535 15.6365 -96.9523 16.5109 -1154.02 GPRESSAVG: 1946900 862.161 129.625 -92.455 129.205 358.545 15.521 -98.7119 18.8906 -1142.05 ENERGY: 1946900 6402.3120 12237.5207 5058.1529 253.2230 -113351.9232 1320.6591 0.7932 0.0000 35158.5622 -52920.7000 308.0375 -88079.2622 -52738.7727 310.0362 -12224.0160 21.6743 457129.9944 26.4620 26.2180 SMD 1947000 -22.9154 -4.83767 -14.8849 0 -0 55.0874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1947000 -11779.9 264.985 -28.8864 264.985 -11930.1 232.021 -31.126 224.137 -13506.5 GPRESSURE: 1947000 533.63 275.137 200.888 169.166 516.574 -113.726 -145.355 150.127 -1524.31 PRESSAVG: 1947000 766.012 53.7134 -150.63 53.7134 438.123 15.563 -156.011 10.1317 -1158.44 GPRESSAVG: 1947000 770.838 58.8045 -150.233 56.7916 441.085 12.1972 -157.473 6.25496 -1171.02 TIMING: 1947000 CPU: 45318.4, 0.0231844/step Wall: 45318.4, 0.0231844/step, 26.1018 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1947000 6397.5678 12345.5339 5040.2316 253.7340 -113316.2181 1301.7203 0.5433 0.0000 35122.4937 -52854.3934 307.7214 -87976.8871 -52674.4300 309.0939 -12405.5051 -158.0340 457234.6428 15.2315 13.6338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1947000 WRITING COORDINATES TO DCD FILE AT STEP 1947000 WRITING COORDINATES TO RESTART FILE AT STEP 1947000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1947000 FINISHED WRITING RESTART VELOCITIES SMD 1947100 -22.5725 -4.33924 -14.8442 0 -0 52.1958 PRESSURE: 1947100 -11555.5 -185.957 -160.18 -185.957 -12055.8 -292.804 -167.582 -301.858 -13369.1 GPRESSURE: 1947100 828.093 -72.4414 -38.8205 -86.5128 365.235 -389.138 -75.1791 -157.009 -1256.76 PRESSAVG: 1947100 773.253 137.195 -56.8018 137.195 469.625 -53.6034 -63.0958 -62.3071 -1211.94 GPRESSAVG: 1947100 774.817 134.392 -55.9992 137.17 464.34 -54.0424 -47.8084 -53.0467 -1220.36 ENERGY: 1947100 6376.3490 12102.4475 5039.9124 243.3320 -113211.4441 1049.4074 0.6978 0.0000 35484.2180 -52915.0800 310.8906 -88399.2980 -52724.3619 309.7462 -12326.7769 -21.1449 457246.1425 10.3123 6.2659 SMD 1947200 -22.4632 -3.59061 -14.4109 0 -0 22.0154 PRESSURE: 1947200 -11274.6 15.8145 -197.872 15.8145 -11310.9 -67.3232 -206.622 -71.2373 -13800.1 GPRESSURE: 1947200 992.41 139.563 -111.881 -167.213 1041.16 19.6178 -44.732 40.0223 -1448.36 PRESSAVG: 1947200 826.644 21.5464 -35.7239 21.5464 518.972 15.0041 -43.8064 5.62269 -1311.94 GPRESSAVG: 1947200 816.754 22.9705 -30.7147 28.2486 512.211 20.3376 -57.9314 10.8259 -1297.55 ENERGY: 1947200 6435.1502 12231.6220 5038.9195 259.4583 -113457.8105 1256.6640 0.3254 0.0000 35330.0340 -52905.6373 309.5398 -88235.6713 -52723.0747 309.6639 -12128.5045 195.0714 456595.5899 11.2258 10.4707 SMD 1947300 -22.5289 -3.61267 -14.2972 0 -0 14.0463 PRESSURE: 1947300 -11050.2 125.894 -166.445 125.894 -11230.1 219.41 -175.824 214.901 -13593.7 GPRESSURE: 1947300 867.243 95.3159 20.8108 -21.4114 598.793 84.1421 39.6718 -36.0449 -1471.99 PRESSAVG: 1947300 685.594 18.5652 -29.9999 18.5652 456.09 -0.63199 -36.0281 -4.74185 -1226.22 GPRESSAVG: 1947300 676.73 15.4 -41.1816 9.05523 457.319 -10.8626 -30.4099 -3.98543 -1234.71 ENERGY: 1947300 6388.7098 12258.4906 4997.6620 240.8026 -113218.9947 1161.3232 0.4304 0.0000 35298.4311 -52873.1449 309.2629 -88171.5760 -52686.1349 309.1686 -11957.9966 -1.9857 457033.5810 -28.1782 -33.5543 SMD 1947400 -22.8116 -3.70463 -14.4906 0 -0 27.4189 PRESSURE: 1947400 -11956.1 -84.218 -42.747 -84.218 -11264.9 21.7153 -45.1711 14.9418 -13845.4 GPRESSURE: 1947400 217.824 -291.389 75.5253 -19.2593 613.233 -154.408 126.451 -112.607 -1740.58 PRESSAVG: 1947400 750.014 72.83 45.5188 72.83 585.028 -14.8063 38.6541 -19.9005 -1255.05 GPRESSAVG: 1947400 766.715 70.5325 56.1126 68.871 586.054 -10.1434 40.3068 -28.9831 -1252.33 ENERGY: 1947400 6422.3291 12274.1253 5033.6583 245.6865 -113041.4626 992.1939 0.6466 0.0000 35246.6766 -52826.1464 308.8095 -88072.8230 -52640.0281 310.4548 -12355.4606 -303.1759 457751.4413 26.6647 33.4801 SMD 1947500 -22.8796 -3.70326 -14.7444 0 -0 44.9775 PRESSURE: 1947500 -11026.4 -253.329 63.0805 -253.329 -11251.5 -45.3713 59.2031 -46.4823 -13141.7 GPRESSURE: 1947500 815.59 -94.1901 242.803 -80.8682 564.352 -23.0711 36.3877 -2.13979 -1167.15 PRESSAVG: 1947500 724.128 5.76807 61.7183 5.76807 476.497 27.0789 57.0528 22.1577 -1230.96 GPRESSAVG: 1947500 724.332 13.6019 59.6501 11.8106 482.651 28.5358 48.9716 25.3506 -1230.37 ENERGY: 1947500 6319.9072 12234.4650 5072.3334 276.2860 -113338.7982 1261.4845 0.5116 0.0000 35374.1329 -52799.6776 309.9262 -88173.8106 -52609.0434 310.5281 -11806.5500 70.9313 456869.3925 -10.1129 -7.7945 SMD 1947600 -22.7226 -3.53126 -14.7648 0 -0 46.3289 PRESSURE: 1947600 -11322.9 -88.52 -207.48 -88.52 -11582.5 338.074 -220.992 335.789 -13009.9 GPRESSURE: 1947600 754.684 74.3715 -3.81692 41.6911 430.866 91.8806 -113.603 221.231 -975.294 PRESSAVG: 1947600 689.842 92.179 105.985 92.179 471.562 -20.4787 95.0372 -24.912 -1183.89 GPRESSAVG: 1947600 682.552 93.438 92.4666 89.5204 471.786 -17.4142 109.303 -25.7596 -1181.54 ENERGY: 1947600 6369.0124 12174.3666 5029.2178 261.4706 -113521.2447 1413.9751 0.5796 0.0000 35536.7384 -52735.8842 311.3508 -88272.6226 -52558.2834 310.6147 -11971.7422 70.0852 455662.0118 -7.4957 -9.0669 SMD 1947700 -22.9292 -3.44971 -14.6038 0 -0 35.0709 PRESSURE: 1947700 -11563.8 -144.489 -109.126 -144.489 -11538.4 2.91818 -122.643 3.31251 -12665 GPRESSURE: 1947700 676.709 -27.5606 50.1714 9.54197 568.71 1.59776 -82.6694 0.0663123 -835.354 PRESSAVG: 1947700 764.103 68.4143 71.484 68.4143 337.843 121.439 56.4879 117.411 -1136 GPRESSAVG: 1947700 768.264 66.4064 78.5722 75.8278 341.587 110.558 55.6372 109.795 -1134.97 ENERGY: 1947700 6341.9033 12331.1995 5153.8419 262.5566 -113168.2645 1148.9108 1.7227 0.0000 35188.1341 -52739.9956 308.2965 -87928.1297 -52550.5314 310.5106 -11922.4013 136.6882 456227.3133 -11.3510 -8.3746 SMD 1947800 -23.0543 -3.30946 -14.2128 0 -0 7.83555 PRESSURE: 1947800 -11568.8 89.7095 143.629 89.7095 -11755.4 165.583 140.304 183.074 -13672.8 GPRESSURE: 1947800 789.781 -17.3241 126.231 117.98 260.793 156.983 -126.452 118.36 -1449.33 PRESSAVG: 1947800 724.307 76.1649 38.9813 76.1649 350.87 116.582 29.0928 125.966 -1156.21 GPRESSAVG: 1947800 720.807 77.8474 41.3363 74.4564 358.107 122.065 27.005 132.176 -1160.25 ENERGY: 1947800 6351.5528 12466.8390 5093.0868 245.2815 -113023.8598 974.1949 1.9333 0.0000 35173.4951 -52717.4765 308.1683 -87890.9716 -52536.0285 309.6688 -12332.3306 -132.9186 456967.5630 -27.0112 -27.1134 SMD 1947900 -22.8309 -3.15953 -14.0965 0 0 -0.311503 PRESSURE: 1947900 -11387.4 -89.3277 -49.8344 -89.3277 -12013.5 22.8949 -51.421 33.9635 -13996.6 GPRESSURE: 1947900 880.999 -39.4652 -121.994 -29.6211 389.096 -53.8409 -97.5687 30.8802 -1545.83 PRESSAVG: 1947900 839.444 27.6965 155.98 27.6965 415.322 -6.78686 149.883 5.90684 -1180 GPRESSAVG: 1947900 847.576 18.2027 153.244 20.2436 403.664 -13.5333 142.855 1.24261 -1177.13 ENERGY: 1947900 6356.2886 12241.6911 5102.5754 264.2049 -113288.9707 1227.4004 1.3971 0.0000 35342.1151 -52753.2981 309.6456 -88095.4132 -52571.6318 310.0945 -12465.8420 -91.9132 457169.3095 24.9210 24.7022 SMD 1948000 -22.8271 -2.93435 -14.5165 0 -0 28.7962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1948000 -11573.5 207.339 -216.47 207.339 -11887.1 180.33 -227.354 181.921 -14058.5 GPRESSURE: 1948000 571.131 124.706 92.3171 245.466 287.678 116.12 -172.398 106.25 -1647.38 PRESSAVG: 1948000 775.235 76.2829 95.4111 76.2829 430.027 71.9553 85.7952 83.4947 -1215.56 GPRESSAVG: 1948000 772.464 79.7494 104.918 82.7811 430.307 68.0578 74.5481 80.0508 -1222.58 TIMING: 1948000 CPU: 45341.5, 0.0231334/step Wall: 45341.5, 0.0231334/step, 26.038 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1948000 6421.0454 12415.9327 5077.4729 249.8764 -113504.8761 1287.9065 1.8419 0.0000 35322.3391 -52728.4613 309.4724 -88050.8004 -52550.8189 310.3512 -12506.3848 -262.8571 456849.3755 -3.4320 -6.6020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1948000 WRITING COORDINATES TO DCD FILE AT STEP 1948000 WRITING COORDINATES TO RESTART FILE AT STEP 1948000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1948000 FINISHED WRITING RESTART VELOCITIES SMD 1948100 -23.2039 -3.11803 -14.526 0 -0 29.3927 PRESSURE: 1948100 -11317.2 -96.7443 149.08 -96.7443 -11257.6 -150.114 129.903 -150.735 -13178.7 GPRESSURE: 1948100 722.615 -70.1807 219.065 39.9132 758.422 -148.561 231.373 -232.341 -1235 PRESSAVG: 1948100 820.927 45.7423 35.108 45.7423 456.891 49.0843 23.7142 44.8858 -1253.23 GPRESSAVG: 1948100 817.396 48.0246 34.0563 47.5807 452.12 58.3907 40.2525 48.3605 -1243.32 ENERGY: 1948100 6468.3394 12363.2918 4997.6714 261.7671 -113222.2014 1209.9699 1.8259 0.0000 35264.4374 -52654.8985 308.9651 -87919.3359 -52473.3499 310.5847 -11917.8316 82.0112 456660.5738 8.1973 8.7333 SMD 1948200 -22.8525 -3.25646 -14.8905 0 -0 54.6477 PRESSURE: 1948200 -11566 156.271 121.222 156.271 -11724.5 193.004 108.659 197.064 -13337.5 GPRESSURE: 1948200 389.652 11.3938 186.853 151.097 376.276 68.0569 309.11 121.76 -1363.92 PRESSAVG: 1948200 771.993 25.7994 97.0269 25.7994 330.089 -32.9389 78.5886 -32.334 -1203.07 GPRESSAVG: 1948200 773.037 25.6211 92.1626 21.7119 336.452 -34.3703 69.9574 -26.9326 -1209.65 ENERGY: 1948200 6419.5260 12229.5280 5015.5328 257.5725 -113166.1804 1197.1164 1.0480 0.0000 35447.4350 -52598.4218 310.5684 -88045.8567 -52414.7533 310.7091 -12209.3177 -199.3299 456752.6322 -33.6640 -33.3883 LDB: ============= START OF LOAD BALANCING ============== 45390.6 LDB: ============== END OF LOAD BALANCING =============== 45390.6 SMD 1948300 -22.5307 -3.10083 -14.7763 0 -0 46.6433 PRESSURE: 1948300 -11153.8 214.188 -23.8432 214.188 -11414.7 30.9205 -35.03 38.328 -13095.9 GPRESSURE: 1948300 707.252 126.725 240.841 14.905 603.765 -10.189 120.391 38.1854 -1041.97 PRESSAVG: 1948300 678.812 29.335 3.17604 29.335 530.875 111.802 -4.94566 118.372 -1190.38 GPRESSAVG: 1948300 686.552 28.3407 5.0678 20.1111 535.537 109.353 -3.20825 99.5289 -1191.29 ENERGY: 1948300 6457.0150 12433.6215 5024.1911 250.3429 -113341.8506 1401.2391 1.6002 0.0000 35174.3512 -52599.4893 308.1758 -87773.8406 -52411.7828 310.1123 -11888.1283 89.6833 457515.0933 6.4358 10.2653 LDB: ============= START OF LOAD BALANCING ============== 45392.9 LDB: TIME 45392.9 LOAD: AVG 1.53546 MAX 1.60388 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2532 LDB: TIME 45392.9 LOAD: AVG 1.53546 MAX 1.60388 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2532 LDB: ============== END OF LOAD BALANCING =============== 45392.9 SMD 1948400 -22.6731 -3.18376 -14.8162 0 -0 49.3422 PRESSURE: 1948400 -11462.3 118.367 -29.7399 118.367 -11784.3 458.362 -43.7423 471.453 -13533.1 GPRESSURE: 1948400 778.179 -5.52788 319.195 -33.5787 580.924 102.954 137.351 427.366 -1266.55 PRESSAVG: 1948400 722.052 -46.835 85.5775 -46.835 601.102 5.91869 72.1483 15.3536 -1332.97 GPRESSAVG: 1948400 726.269 -47.4217 80.0029 -40.0472 602.699 4.50213 73.7312 31.3453 -1329.28 ENERGY: 1948400 6414.4984 12324.0594 5044.5482 252.9882 -113439.0438 1311.9965 1.4141 0.0000 35474.4054 -52615.1336 310.8047 -88089.5390 -52434.4615 310.8922 -12259.8816 30.8497 456636.9029 -3.2706 -0.1053 SMD 1948500 -22.871 -3.63664 -14.7243 0 -0 42.8898 PRESSURE: 1948500 -12184.4 264.533 -161.711 264.533 -11079.1 -42.6479 -166.548 -36.4866 -13462.8 GPRESSURE: 1948500 406.6 51.7104 61.5863 234.456 1094.35 54.8641 61.3297 -45.6476 -1341.51 PRESSAVG: 1948500 699.385 -59.2738 -74.1498 -59.2738 602.143 -41.0259 -85.4495 -31.2871 -1277.04 GPRESSAVG: 1948500 694.889 -53.6637 -64.7815 -65.2233 598.144 -38.6369 -94.0007 -35.5944 -1277.49 ENERGY: 1948500 6431.2699 12386.0517 5041.8561 252.1966 -113308.6339 1202.8052 1.6463 0.0000 35389.8508 -52602.9572 310.0639 -87992.8080 -52414.6807 310.5260 -12242.0686 53.1467 457036.6162 8.1621 5.1807 SMD 1948600 -22.663 -3.65463 -14.9924 0 -0 61.4439 PRESSURE: 1948600 -12208.4 -123.017 -101.266 -123.017 -12003.6 -42.423 -93.5918 -35.0844 -13538.5 GPRESSURE: 1948600 233.835 -59.005 126.054 -25.0318 562.265 -102.679 102.405 -18.5058 -1349.88 PRESSAVG: 1948600 812.837 -90.6398 -92.1166 -90.6398 566.893 16.5402 -89.5824 24.1736 -1235.6 GPRESSAVG: 1948600 815.224 -99.431 -94.7576 -82.1319 564.966 30.7789 -90.7298 24.9253 -1232.93 ENERGY: 1948600 6463.2092 12411.3188 5035.6171 265.6624 -113458.5932 1187.3010 1.9139 0.0000 35367.5915 -52725.9793 309.8688 -88093.5708 -52540.4935 310.6381 -12583.5176 -184.5922 456604.1458 48.0435 49.0875 SMD 1948700 -22.6416 -3.30607 -15.1292 0 -0 70.8859 PRESSURE: 1948700 -11273.4 -335.569 -83.7133 -335.569 -11617.3 129.937 -84.6784 130.283 -13313.3 GPRESSURE: 1948700 1060.16 -194.228 -57.1701 -255.102 876.136 35.5632 -27.2492 98.6786 -926.654 PRESSAVG: 1948700 686.77 21.4525 35.2141 21.4525 483.325 -0.856921 34.7556 2.93302 -1193.89 GPRESSAVG: 1948700 683.357 33.827 22.7849 19.4609 479.334 -2.15425 49.0627 -3.96705 -1201.64 ENERGY: 1948700 6429.0318 12269.7591 5076.6081 233.0362 -113524.4801 1396.0774 1.0929 0.0000 35329.8451 -52789.0293 309.5381 -88118.8744 -52600.2684 310.2358 -12067.9903 336.5480 455280.9363 -7.9319 -12.9829 SMD 1948800 -22.5756 -3.2028 -14.7262 0 -0 42.8147 PRESSURE: 1948800 -11834.3 146.051 -93.6836 146.051 -12017.9 -293.717 -95.2084 -301.295 -13628.1 GPRESSURE: 1948800 321.285 213.238 26.967 79.5747 261.977 -71.3995 -129.964 -80.1599 -1344.07 PRESSAVG: 1948800 717.859 -35.5967 81.2779 -35.5967 455.688 37.9969 80.7607 35.1151 -1220.49 GPRESSAVG: 1948800 708.856 -39.0659 89.1178 -21.8663 452.959 20.007 67.4245 50.6338 -1212.68 ENERGY: 1948800 6434.8453 12303.4886 5074.7549 238.3791 -113243.8928 1070.8182 2.2099 0.0000 35250.8654 -52868.5315 308.8462 -88119.3969 -52674.4938 309.3248 -12493.4106 -253.6012 456288.3463 -15.6465 -16.9551 SMD 1948900 -22.9099 -3.35493 -14.3378 0 -0 15.7556 PRESSURE: 1948900 -11999.3 -175.436 76.7492 -175.436 -11880.4 -256.29 77.1227 -273.469 -13747.7 GPRESSURE: 1948900 333.21 111.754 63.9496 -120.074 406.819 -9.11399 -13.3933 -16.9163 -1497.4 PRESSAVG: 1948900 686.048 -80.1463 -121.375 -80.1463 553.629 -86.7822 -123.473 -101.145 -1198.59 GPRESSAVG: 1948900 690.455 -82.9104 -126.827 -94.4021 560.926 -73.5131 -115.019 -111.897 -1205.74 ENERGY: 1948900 6474.9716 12280.5513 5061.2859 250.8182 -113678.4209 1494.5756 2.2827 0.0000 35314.7196 -52799.2161 309.4056 -88113.9357 -52616.2605 310.8272 -12542.4718 -252.4570 455073.5246 13.6967 15.2134 SMD 1949000 -22.9659 -3.67287 -13.9721 0 0 -9.72018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1949000 -11684.5 -18.1063 64.9443 -18.1063 -11750.5 -152.602 63.1075 -156.651 -13136 GPRESSURE: 1949000 682.437 73.8926 -124.631 -23.2029 702.303 8.24188 -144.435 102.614 -987.88 PRESSAVG: 1949000 715.075 -34.2475 119.395 -34.2475 438.728 -105.298 118.732 -111.792 -1174.94 GPRESSAVG: 1949000 722.927 -33.2949 125.643 -41.1526 431.876 -102.66 113.201 -105.654 -1171.06 TIMING: 1949000 CPU: 45364.8, 0.0232931/step Wall: 45364.8, 0.0232931/step, 26.2112 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1949000 6492.9077 12180.0591 5063.6867 253.5944 -113596.4275 1338.2859 0.9827 0.0000 35520.9458 -52745.9652 311.2124 -88266.9109 -52559.1009 311.2069 -12190.3490 132.2867 455835.0149 -7.0443 -5.4192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1949000 WRITING COORDINATES TO DCD FILE AT STEP 1949000 WRITING COORDINATES TO RESTART FILE AT STEP 1949000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1949000 FINISHED WRITING RESTART VELOCITIES SMD 1949100 -22.7769 -4.25799 -13.6523 0 0 -32.0068 PRESSURE: 1949100 -11832.8 4.92 143.864 4.92 -12260.9 -527.893 138.136 -530.072 -13398.2 GPRESSURE: 1949100 335.586 164.527 281.553 147.001 180.229 -143.927 160.558 -65.7428 -1206.17 PRESSAVG: 1949100 716.608 35.2543 -7.96974 35.2543 258.618 -29.6263 -14.8852 -33.062 -1049.11 GPRESSAVG: 1949100 704.954 27.0654 -3.42784 44.4442 268.04 -35.5534 -7.32529 -33.5848 -1044.92 ENERGY: 1949100 6468.3402 12285.5677 5052.7095 260.0989 -113425.1578 1212.0867 1.4037 0.0000 35304.9258 -52840.0252 309.3198 -88144.9510 -52651.3684 310.4090 -12497.3348 -230.1167 456815.3385 -24.6291 -23.9764 SMD 1949200 -23.5654 -4.05899 -13.7296 0 0 -26.7054 PRESSURE: 1949200 -12010.5 106.523 243.098 106.523 -11734.9 -84.2662 238.888 -96.9797 -12845.2 GPRESSURE: 1949200 417.892 -5.3757 22.1951 -136.071 381.971 155.243 192.012 -28.1201 -1014.31 PRESSAVG: 1949200 611.255 -2.75424 38.5631 -2.75424 417.71 -14.0153 34.1712 -20.9551 -1016.62 GPRESSAVG: 1949200 614.249 11.1206 42.6755 0.713225 411.372 -10.2788 37.7309 -30.2373 -1022.83 ENERGY: 1949200 6410.4416 12296.3196 5073.6522 245.6715 -113485.6917 1316.8724 1.6231 0.0000 35246.6106 -52894.5008 308.8089 -88141.1114 -52699.6263 309.8469 -12196.8596 -71.4810 456624.3463 4.1143 0.9318 SMD 1949300 -24.1228 -4.10091 -13.7653 0 0 -24.2969 PRESSURE: 1949300 -11591.5 214.827 -162.285 214.827 -11864.8 295.719 -163.115 280.279 -13918.5 GPRESSURE: 1949300 831.502 163.907 38.2453 158.648 328.945 313.646 101.992 259.516 -1345.48 PRESSAVG: 1949300 720.802 14.6004 129.374 14.6004 414.358 56.1862 128.222 41.6817 -1011.77 GPRESSAVG: 1949300 719.383 20.328 117.146 11.5003 420.722 49.2892 124.01 46.899 -1016.16 ENERGY: 1949300 6419.0416 12265.7363 5068.8437 255.5515 -113447.6183 1302.1381 1.1293 0.0000 35258.0649 -52877.1129 308.9092 -88135.1779 -52688.1923 309.4032 -12458.2871 -61.6786 457634.6163 41.1306 41.3163 SMD 1949400 -23.9933 -4.1399 -14.1011 0 0 -1.03198 PRESSURE: 1949400 -11061 -108.917 157.049 -108.917 -11358.8 366.208 151.413 353.17 -13304.5 GPRESSURE: 1949400 1110.51 -127.249 298.956 -94.1286 708.577 303.932 133.719 295.801 -797.642 PRESSAVG: 1949400 731.328 -17.4666 35.7352 -17.4666 420.652 117.454 32.7304 101.618 -1160.96 GPRESSAVG: 1949400 740.844 -25.1646 43.1378 -16.5603 407.942 122.724 32.6981 100.416 -1157.26 ENERGY: 1949400 6414.2354 12252.7808 5046.1513 261.3339 -113477.5356 1496.5041 2.5618 0.0000 35115.6398 -52888.3285 307.6614 -88003.9683 -52702.1727 308.9046 -11908.1271 340.4833 456652.2345 -2.9934 -2.8243 SMD 1949500 -23.6419 -3.98831 -13.6288 0 0 -33.9162 PRESSURE: 1949500 -10922.7 312.967 393.37 312.967 -11364.3 310.532 395.418 298.714 -13225.9 GPRESSURE: 1949500 1034.6 166.629 360.68 161.665 527.526 226.181 257.284 106.568 -1009.69 PRESSAVG: 1949500 734.131 16.7318 157.354 16.7318 499.112 79.038 156.107 66.5025 -1115.39 GPRESSAVG: 1949500 730.35 11.2258 160.696 17.8896 498.867 76.5325 154.799 68.467 -1112.75 ENERGY: 1949500 6358.1765 12242.9609 4967.0819 251.7485 -113282.4425 1329.2758 3.1088 0.0000 35208.0453 -52922.0448 308.4710 -88130.0901 -52737.8138 309.1932 -11837.6308 184.1437 456734.9653 39.2827 38.8234 SMD 1949600 -23.8089 -3.7132 -13.6669 0 0 -31.345 PRESSURE: 1949600 -11204.7 220.458 -185.52 220.458 -11459.6 151.344 -188.439 135.458 -13270 GPRESSURE: 1949600 1022.93 62.7033 -50.8352 142.279 654.267 199.37 142.397 58.6806 -872.09 PRESSAVG: 1949600 750.108 -15.5731 121.906 -15.5731 393.263 55.3219 122.285 38.9695 -1220.12 GPRESSAVG: 1949600 749.112 -16.5422 119.068 -11.8653 412.504 58.6805 117.956 37.4189 -1224.22 ENERGY: 1949600 6499.4908 12192.1946 5012.3837 263.1893 -113052.4748 973.0144 1.6782 0.0000 35271.0247 -52839.4992 309.0228 -88110.5239 -52660.7785 309.9017 -11978.0992 268.3708 457160.6271 -25.5833 -20.8689 SMD 1949700 -23.9169 -4.11507 -13.5802 0 0 -37.4342 PRESSURE: 1949700 -11534.4 -3.26179 -260.065 -3.26179 -11915.3 212.167 -259.895 198.14 -13635.3 GPRESSURE: 1949700 639.88 175.635 -101.921 -6.67095 290.925 98.0124 1.80255 59.4242 -1617.68 PRESSAVG: 1949700 742.197 56.8562 143.252 56.8562 420.906 -2.00144 141.055 -16.6469 -1121.19 GPRESSAVG: 1949700 744.059 64.8061 135.172 54.0733 409.86 1.98231 152.919 -6.91247 -1125.5 ENERGY: 1949700 6473.3104 12341.0673 5058.8808 250.0452 -113066.2110 1043.2720 2.9262 0.0000 35106.0043 -52790.7047 307.5770 -87896.7090 -52606.4023 309.3962 -12361.6728 -228.9590 457988.0408 13.9713 9.4744 SMD 1949800 -23.8574 -3.65179 -13.6296 0 0 -34.0752 PRESSURE: 1949800 -12043.4 86.2908 209.524 86.2908 -11937.6 161.359 218.341 155.144 -13104.6 GPRESSURE: 1949800 39.1391 130.813 158.753 232.53 322.508 182.006 177 193.477 -1333.79 PRESSAVG: 1949800 772.087 -8.70627 108.383 -8.70627 367.27 45.8146 111.502 35.6768 -1132.61 GPRESSAVG: 1949800 772.211 -17.0032 119.371 -0.669881 366.786 36.8981 99.2992 30.7115 -1132.32 ENERGY: 1949800 6353.8597 12322.2568 5084.1841 257.7317 -112951.1049 931.7975 3.5308 0.0000 35212.1670 -52785.5773 308.5071 -87997.7444 -52593.0797 310.1973 -12361.8807 -324.0462 458182.8652 2.2489 2.2248 SMD 1949900 -23.4681 -3.42558 -13.4932 0 0 -43.6198 PRESSURE: 1949900 -11089 -120.449 330.658 -120.449 -11652.6 285.721 337.068 275.417 -13109 GPRESSURE: 1949900 1123.51 -73.3647 148.867 -124.017 854.09 230.339 395.164 106.197 -957.058 PRESSAVG: 1949900 687.116 -23.5761 52.0613 -23.5761 349.666 -4.51486 57.0924 -12.3515 -1092.26 GPRESSAVG: 1949900 677.605 -19.3351 42.7782 -30.2012 350.144 -1.44203 62.4384 -9.04691 -1082.13 ENERGY: 1949900 6430.8479 12235.9793 5043.9602 257.3003 -113386.0660 1265.1785 2.6306 0.0000 35268.5967 -52881.5726 309.0015 -88150.1693 -52694.0467 309.3657 -11950.1999 340.1803 456934.5081 -18.4916 -18.1271 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1950000 -22.9298 -3.35175 -13.6288 0 0 -34.2663 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1950000 -11215 175.794 340.312 175.794 -12157.7 134.207 350.323 131.977 -13499.6 GPRESSURE: 1950000 795.424 154.957 250.084 7.30258 133.436 81.2033 151.883 -1.46862 -1350.83 PRESSAVG: 1950000 802.922 -11.8783 117.613 -11.8783 440.889 36.6604 125.261 30.795 -1140.78 GPRESSAVG: 1950000 802.102 -13.2339 122.796 -16.5139 436.909 40.1887 123.723 23.7174 -1149.39 TIMING: 1950000 CPU: 45388.2, 0.0233727/step Wall: 45388.2, 0.0233727/step, 26.2943 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950000 6450.6322 12274.7460 5009.4439 262.6493 -113262.8753 1039.1110 2.2922 0.0000 35294.0481 -52929.9525 309.2245 -88224.0006 -52745.7224 310.0213 -12290.7852 -140.6567 457446.9878 34.3428 29.8732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1950000 WRITING COORDINATES TO DCD FILE AT STEP 1950000 WRITING COORDINATES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART VELOCITIES SMD 1950100 -22.3115 -3.96916 -14.2177 0 -0 6.58106 PRESSURE: 1950100 -11389.4 162.836 299.153 162.836 -11917.4 -200.611 308.231 -202.172 -13559.9 GPRESSURE: 1950100 662.967 27.7174 189.826 4.33523 245.97 -159.459 158.361 -190.739 -1226.11 PRESSAVG: 1950100 781.299 48.9878 81.7 48.9878 277.1 34.9983 88.5667 31.1846 -1144.23 GPRESSAVG: 1950100 793.401 44.3012 84.0527 51.7912 277.148 28.8484 92.8708 37.9025 -1147.32 ENERGY: 1950100 6363.8298 12234.2649 5010.5854 241.1388 -113665.2079 1355.6717 1.2452 0.0000 35408.3241 -53050.1481 310.2257 -88458.4722 -52866.2224 309.9155 -12288.8847 -105.7243 455669.5446 -28.6089 -25.5907 SMD 1950200 -22.5297 -4.43804 -14.754 0 -0 43.7697 PRESSURE: 1950200 -11159.5 196.747 -82.4208 196.747 -11659 85.1154 -69.5982 80.4144 -13640.3 GPRESSURE: 1950200 1064.42 155.919 -172.547 75.7051 499.467 227.927 -103.785 23.5162 -1198.32 PRESSAVG: 1950200 838.541 125.529 101.78 125.529 372.728 9.28593 115.412 4.26442 -1109.31 GPRESSAVG: 1950200 837.892 121.69 103.494 125.247 374.624 10.6991 114.581 -1.43487 -1103.64 ENERGY: 1950200 6431.8478 12209.2073 4984.5532 268.8302 -113404.4257 1181.5443 1.6675 0.0000 35271.4378 -53055.3376 309.0264 -88326.7754 -52867.4948 309.3977 -12152.9329 121.8545 456719.1732 33.9875 36.2930 SMD 1950300 -23.243 -4.51253 -15.1573 0 -0 71.7206 PRESSURE: 1950300 -11241.6 392.514 -209.033 392.514 -11314.3 -258.567 -194.873 -256.07 -13601.1 GPRESSURE: 1950300 801.997 220.607 -195.381 111.305 707.317 -87.2037 -80.9295 -215.431 -1472.26 PRESSAVG: 1950300 789.442 26.148 34.1995 26.148 385.634 -46.3438 43.7474 -46.9809 -1238.28 GPRESSAVG: 1950300 780.99 27.1594 31.8657 21.8426 388.555 -43.8045 43.2226 -53.8829 -1246.76 ENERGY: 1950300 6389.5324 12309.5647 5013.0260 247.0723 -113564.9279 1430.7382 1.9159 0.0000 35139.2368 -53033.8415 307.8681 -88173.0783 -52845.4059 308.7522 -12052.3421 12.3521 456766.3673 -21.0673 -25.7371 SMD 1950400 -23.2044 -4.38928 -15.1108 0 -0 68.4222 PRESSURE: 1950400 -10928.5 71.3839 133.336 71.3839 -11395.7 -557.423 147.299 -562.095 -12703.6 GPRESSURE: 1950400 1287.66 -61.3485 121.87 127.234 800.555 -492.444 142.48 -464.049 -553.169 PRESSAVG: 1950400 889.963 168.329 68.8372 168.329 450.461 -124.053 80.6722 -127.793 -1382.43 GPRESSAVG: 1950400 890.168 160.48 76.6629 166.887 445.712 -123.288 80.4682 -115.081 -1377.08 ENERGY: 1950400 6387.7466 12131.7226 5063.7101 251.2941 -113470.3023 1462.1689 1.6465 0.0000 35261.6803 -52910.3332 308.9409 -88172.0135 -52728.3118 308.7303 -11675.9076 511.6826 456736.8796 -14.0002 -13.7323 SMD 1950500 -22.6511 -4.2722 -15.0483 0 -0 64.0124 PRESSURE: 1950500 -11190.3 -81.7791 137.042 -81.7791 -12130.1 -269.184 147.536 -274.884 -14031.6 GPRESSURE: 1950500 607.254 69.3254 -37.9581 -108.016 -71.6381 -46.7957 3.58011 -122.702 -1803.73 PRESSAVG: 1950500 882.331 10.3786 34.283 10.3786 491.732 -71.8572 48.3512 -80.0544 -1316.49 GPRESSAVG: 1950500 883.179 17.8818 25.5603 20.4078 492.828 -71.9456 45.8989 -86.5008 -1304.95 ENERGY: 1950500 6385.8527 12209.5047 5078.8748 251.0663 -113688.3915 1412.8229 0.8322 0.0000 35457.9542 -52891.4836 310.6605 -88349.4378 -52708.1001 309.9239 -12450.6905 -422.7042 457780.9588 19.1923 23.6872 SMD 1950600 -22.3277 -3.9962 -14.9979 0 -0 60.4408 PRESSURE: 1950600 -11005.6 18.2796 344.29 18.2796 -12036.1 44.5414 351.989 51.1347 -13022.2 GPRESSURE: 1950600 1171.02 92.0394 252.491 18.2581 303.299 29.6765 139.483 154.137 -929.674 PRESSAVG: 1950600 801.582 107.933 123.311 107.933 304.594 -5.03171 129.992 0.110473 -1121.52 GPRESSAVG: 1950600 803.894 103.162 116.705 103.012 304.645 -12.8146 137.854 6.22787 -1126.7 ENERGY: 1950600 6328.2179 12334.0868 5052.6796 252.1339 -113381.8913 1314.3315 1.2700 0.0000 35210.7599 -52888.4117 308.4948 -88099.1716 -52704.2025 309.5588 -12021.2999 181.5482 457137.0376 -5.1141 -6.0525 SMD 1950700 -22.4801 -3.24801 -14.3095 0 -0 12.5386 PRESSURE: 1950700 -11307.7 33.1827 39.8311 33.1827 -11642.4 -326.981 36.6079 -324.467 -13678.6 GPRESSURE: 1950700 709.554 -29.2052 -141.789 81.1514 311.792 -59.3346 -16.7915 -187.365 -1401.47 PRESSAVG: 1950700 843.969 78.2966 139.085 78.2966 382.682 -70.4579 142.005 -66.1801 -1161.32 GPRESSAVG: 1950700 844.46 85.4125 151.161 73.2221 380.409 -72.185 142.474 -69.925 -1161.61 ENERGY: 1950700 6421.8572 12235.1167 5081.3719 248.0575 -113385.7240 1168.4956 1.0076 0.0000 35268.2501 -52961.5673 308.9985 -88229.8174 -52778.0433 310.1989 -12209.5508 -126.7089 457158.2166 21.7771 21.0862 SMD 1950800 -22.6406 -3.10302 -13.6692 0 0 -32.0144 PRESSURE: 1950800 -11850.7 402.341 252.647 402.341 -11864.4 93.772 249.669 94.0744 -13385.8 GPRESSURE: 1950800 436.513 189.026 186.132 369.418 253.562 49.3656 132.622 133.263 -1211.78 PRESSAVG: 1950800 851.943 66.0867 105.481 66.0867 323.971 6.81147 99.1767 6.85154 -1190.58 GPRESSAVG: 1950800 857.188 63.3785 97.5964 66.7131 326.9 4.71547 94.976 5.96802 -1193.42 ENERGY: 1950800 6593.2957 12190.4358 5073.6764 267.6177 -113667.9585 1341.6989 1.0047 0.0000 35186.2509 -53013.9785 308.2800 -88200.2293 -52838.7146 309.7643 -12366.9877 -173.9027 456039.1716 -4.8898 -3.1115 SMD 1950900 -22.8852 -2.93825 -13.7337 0 0 -27.6014 PRESSURE: 1950900 -10968.7 -68.4247 195.603 -68.4247 -11410.4 280.752 208.893 281.194 -12581.7 GPRESSURE: 1950900 1378.15 -92.723 189.219 -42.6344 866.404 62.5667 176.394 170.973 -197.638 PRESSAVG: 1950900 726.178 151.609 168.827 151.609 345.184 35.8493 173.058 37.2818 -1106.95 GPRESSAVG: 1950900 728.667 151.892 165.25 159.732 349.05 35.7025 171.478 22.0786 -1104.19 ENERGY: 1950900 6293.5843 12262.6419 5085.7503 230.5779 -113757.0265 1494.0639 1.0279 0.0000 35325.0695 -53064.3108 309.4963 -88389.3803 -52873.9422 309.3728 -11653.5902 682.3039 455623.3953 -11.8631 -8.8247 SMD 1951000 -22.8763 -3.34131 -13.9173 0 0 -14.9155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1951000 -12019.2 238.9 294.171 238.9 -12318.1 -359.797 306.308 -356.374 -13786.2 GPRESSURE: 1951000 523.527 -18.8998 252.584 25.6676 -21.3782 -370.211 187.312 -183.67 -1423.47 PRESSAVG: 1951000 873.514 72.0221 43.5701 72.0221 347.079 -96.1343 55.8556 -93.45 -1112.71 GPRESSAVG: 1951000 869.475 69.9006 51.296 64.3507 331.747 -93.6245 56.4575 -79.9392 -1107.4 TIMING: 1951000 CPU: 45411.5, 0.0233118/step Wall: 45411.5, 0.0233118/step, 26.2193 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1951000 6444.0088 12199.3007 5104.6862 254.1875 -113291.9602 1109.7402 2.0085 0.0000 35178.1753 -52999.8530 308.2093 -88178.0283 -52816.8980 309.0722 -12707.8251 -307.1064 456540.8002 35.9624 31.2734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1951000 WRITING COORDINATES TO DCD FILE AT STEP 1951000 WRITING COORDINATES TO RESTART FILE AT STEP 1951000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1951000 FINISHED WRITING RESTART VELOCITIES SMD 1951100 -22.9171 -3.84842 -13.9615 0 0 -11.9183 PRESSURE: 1951100 -11251.6 -62.5035 -189.796 -62.5035 -12023.2 -491.456 -172.097 -495.557 -13530.1 GPRESSURE: 1951100 1194.98 -11.8845 -125.136 53.1449 333.1 -111.824 72.5346 -190.418 -1130.11 PRESSAVG: 1951100 837.326 15.5974 98.7022 15.5974 279.621 -46.5643 114.863 -46.1011 -1144.67 GPRESSAVG: 1951100 835.08 16.1882 90.3473 25.5073 291.434 -41.1587 123.074 -40.0146 -1156.71 ENERGY: 1951100 6451.9061 12195.8882 5084.0069 260.1834 -113424.1900 1192.5644 2.4784 0.0000 35207.4380 -53029.7246 308.4657 -88237.1626 -52845.1429 309.1158 -12268.3003 132.6565 454708.1730 -9.2411 -10.0656 SMD 1951200 -23.0359 -3.72805 -14.1573 0 -0 1.62186 PRESSURE: 1951200 -11209.6 -19.7558 -103.726 -19.7558 -12202.4 -283.368 -79.4822 -288.657 -13077.8 GPRESSURE: 1951200 1103.33 72.7838 36.1374 -71.8108 77.7348 -80.1432 -4.18124 -174.128 -808.055 PRESSAVG: 1951200 847.939 2.59651 130.038 2.59651 314.993 -49.345 147.487 -52.6222 -1176.9 GPRESSAVG: 1951200 837.118 13.4459 141.727 -6.52522 319.293 -44.7671 144.888 -65.1203 -1171.55 ENERGY: 1951200 6393.2927 12386.0004 5135.0954 239.3027 -113352.0692 1134.4225 2.4271 0.0000 35042.4483 -53019.0801 307.0201 -88061.5284 -52829.9230 308.3635 -12163.2750 124.3381 454730.6220 -4.6571 -5.0481 SMD 1951300 -22.7543 -3.71165 -13.9937 0 0 -9.81425 PRESSURE: 1951300 -11604.6 -108.764 313.615 -108.764 -12329.4 -231.196 339.109 -227.935 -13408.8 GPRESSURE: 1951300 616.869 -7.6115 369.88 -2.69965 -35.6664 -213.232 330.336 -255.904 -1340.61 PRESSAVG: 1951300 745.57 43.2659 69.4261 43.2659 359.162 -139.482 95.0856 -141.075 -1156.17 GPRESSAVG: 1951300 750.672 38.3559 67.3457 33.9246 355.61 -148.872 94.027 -132.674 -1160.08 ENERGY: 1951300 6410.2937 12252.3784 5068.5874 250.0307 -113298.3015 952.7844 2.3423 0.0000 35362.5125 -52999.3722 309.8243 -88361.8847 -52816.3819 309.4057 -12447.6180 -253.1348 454660.5684 -17.1446 -17.9329 SMD 1951400 -22.5141 -3.37083 -14.4608 0 -0 22.5641 PRESSURE: 1951400 -11342.8 49.3671 86.0937 49.3671 -11421.8 -120.153 106.861 -106.2 -13290.1 GPRESSURE: 1951400 887.023 24.1391 -13.3867 205.584 695.91 -139.285 229.133 -18.3207 -1279.66 PRESSAVG: 1951400 793.814 57.6466 13.0668 57.6466 449.004 -132.717 36.6986 -125.209 -1193.54 GPRESSAVG: 1951400 800.403 54.4584 10.4729 75.7878 446.045 -130.105 42.4217 -134.641 -1192.95 ENERGY: 1951400 6289.9130 12446.2269 5081.6021 246.3199 -113184.4129 1043.9734 2.2368 0.0000 35058.8461 -53015.2947 307.1638 -88074.1408 -52830.5967 309.2001 -12018.2331 101.0895 454270.0608 16.4273 17.8328 SMD 1951500 -22.4039 -3.34465 -14.176 0 -0 2.70993 PRESSURE: 1951500 -11683.5 30.7484 131.308 30.7484 -11470.6 -180.316 150.308 -168.837 -13314.1 GPRESSURE: 1951500 486.731 75.5875 97.0085 106.218 567.716 -120.209 41.4711 -96.4082 -1083.34 PRESSAVG: 1951500 687.209 40.7944 142.601 40.7944 424.031 -126.646 159.599 -111.449 -1163.97 GPRESSAVG: 1951500 690.213 44.6362 144.961 43.2267 427.176 -132.946 150.295 -103.84 -1157.62 ENERGY: 1951500 6248.9551 12258.4174 5078.2857 240.4048 -113407.2898 1287.1341 3.2429 0.0000 35217.3506 -53073.4992 308.5525 -88290.8499 -52882.5183 309.0930 -12156.0770 -9.6304 455971.6398 -17.5759 -13.4104 SMD 1951600 -22.5578 -3.45638 -13.9372 0 0 -13.9486 PRESSURE: 1951600 -11407.2 2.93927 339.947 2.93927 -11802.5 -323.389 354.133 -319.144 -13443.8 GPRESSURE: 1951600 796.289 -30.3238 262.152 80.5373 233.279 -288.184 112.07 -346.391 -1294.59 PRESSAVG: 1951600 698.863 57.0867 121.249 57.0867 604.574 -127.053 136.722 -118.665 -1211.91 GPRESSAVG: 1951600 693.129 49.7797 113.757 53.5926 604.205 -123.175 143.682 -119.974 -1215.26 ENERGY: 1951600 6323.1283 12278.4964 5085.2867 232.3756 -113133.6286 1078.1164 2.5726 0.0000 35209.7472 -52923.9053 308.4859 -88133.6525 -52736.6130 309.0716 -12217.7986 -88.3405 456047.4430 30.5095 27.3570 SMD 1951700 -22.7194 -3.37852 -14.2409 0 -0 7.08325 PRESSURE: 1951700 -12020.2 549.416 194.917 549.416 -12006.3 81.6928 204.281 81.8463 -13728.3 GPRESSURE: 1951700 387.734 336.859 153.36 335.197 338.641 -111.337 97.2296 -7.53006 -1514.06 PRESSAVG: 1951700 833.175 -40.901 134.591 -40.901 455.413 -141.402 147.364 -139.33 -1210.54 GPRESSAVG: 1951700 832.116 -38.4991 142.777 -43.3892 454.022 -140.146 140.249 -139.441 -1212.36 ENERGY: 1951700 6438.6913 12280.2813 5086.6555 268.2566 -113316.1973 1147.6156 2.6139 0.0000 35211.2698 -52880.8133 308.4992 -88092.0831 -52699.3764 309.1465 -12584.9326 -262.5606 456786.4283 26.0161 24.5915 SMD 1951800 -22.5751 -3.36811 -14.5147 0 -0 26.0372 PRESSURE: 1951800 -11505 166.144 -19.1526 166.144 -11850 -13.6151 -5.79024 -15.1685 -13284 GPRESSURE: 1951800 838.45 -71.4624 -131.225 82.1995 456.659 -208.323 -100.937 -4.66451 -1121.11 PRESSAVG: 1951800 680.588 58.9596 59.139 58.9596 513.169 -180.592 71.8764 -183.186 -1158.58 GPRESSAVG: 1951800 685.475 63.8991 43.6685 56.4353 509.415 -181.495 80.3985 -175.366 -1151.44 ENERGY: 1951800 6416.7455 12507.3361 5054.8549 264.3255 -113504.7605 1284.8369 1.9831 0.0000 35225.7610 -52748.9176 308.6262 -87974.6786 -52563.3427 310.4368 -12212.9981 58.0005 456428.7710 11.7246 14.4845 SMD 1951900 -22.435 -3.27895 -14.8068 0 -0 46.2604 PRESSURE: 1951900 -11682.1 -149.892 423.322 -149.892 -12827.4 131.653 427.159 139.197 -13182.4 GPRESSURE: 1951900 781.028 181.436 426.321 -96.4897 -139.706 76.6845 300.227 257.378 -969.447 PRESSAVG: 1951900 739.932 97.4337 51.6628 97.4337 409.244 -32.782 59.3939 -30.9958 -1171.26 GPRESSAVG: 1951900 733.817 96.6607 55.5338 101.504 414.025 -24.052 50.079 -29.0359 -1171.89 ENERGY: 1951900 6473.2658 12352.0540 5089.7575 244.8166 -113327.1394 1204.3094 1.8901 0.0000 35108.8934 -52852.1525 307.6023 -87961.0459 -52670.0243 308.9248 -12563.9820 -109.3750 456392.7985 -7.3615 -8.0164 SMD 1952000 -22.8147 -3.26872 -14.707 0 -0 39.2523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1952000 -11083.9 239.043 249.552 239.043 -11663 21.533 253.545 28.4088 -12699.8 GPRESSURE: 1952000 1224.51 154.947 269.967 142.515 816.801 15.4636 108.535 42.7155 -474.084 PRESSAVG: 1952000 726.429 109.185 171.738 109.185 347.442 -21.413 173.611 -18.0036 -1074.63 GPRESSAVG: 1952000 725.265 111.548 171.148 109.495 346.986 -20.0486 177.98 -28.534 -1075.97 TIMING: 1952000 CPU: 45434.7, 0.0232067/step Wall: 45434.7, 0.0232067/step, 26.0947 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1952000 6420.2161 12275.7592 5048.8304 239.0627 -113807.7153 1510.8271 1.7420 0.0000 35509.9443 -52801.3335 311.1160 -88311.2778 -52614.5343 309.3924 -11815.5833 522.4077 455020.0375 -0.2531 -1.2392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1952000 WRITING COORDINATES TO DCD FILE AT STEP 1952000 WRITING COORDINATES TO RESTART FILE AT STEP 1952000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1952000 FINISHED WRITING RESTART VELOCITIES SMD 1952100 -23.0502 -3.2835 -14.2895 0 -0 10.181 PRESSURE: 1952100 -11905.3 47.8173 347.662 47.8173 -12666.4 20.2753 356.455 32.1914 -12897 GPRESSURE: 1952100 275.232 74.563 21.362 18.0527 -318.026 29.2951 115.675 -2.8676 -824.226 PRESSAVG: 1952100 790.968 51.5146 136.245 51.5146 458.94 -44.7399 144.239 -34.2911 -1223.75 GPRESSAVG: 1952100 785.117 40.2263 139.324 47.8255 466.163 -40.2399 140.401 -36.2311 -1230.79 ENERGY: 1952100 6423.4087 12306.5662 5073.2725 240.8294 -113339.4828 1053.8868 1.4296 0.0000 35266.5840 -52973.5058 308.9839 -88240.0898 -52781.1292 309.8113 -12489.5771 -289.0069 455731.8671 8.7207 6.8311 SMD 1952200 -22.9316 -3.632 -14.0844 0 0 -4.14075 PRESSURE: 1952200 -10624.5 -177.866 488.283 -177.866 -11520.8 72.1749 488.435 84.3492 -13494.5 GPRESSURE: 1952200 1236.17 1.22844 211.504 -59.8476 429.642 6.99209 203.57 248.734 -1274.85 PRESSAVG: 1952200 752.692 64.5 153.072 64.5 318.192 19.6904 155.363 33.561 -1073.07 GPRESSAVG: 1952200 752.37 78.5807 151.342 58.9853 315.231 16.3953 158.358 36.2074 -1069.04 ENERGY: 1952200 6441.1061 12195.7606 5060.7510 237.2192 -113698.1871 1327.5133 1.7681 0.0000 35473.6742 -52960.3947 310.7983 -88434.0688 -52768.7474 309.5048 -11879.9353 130.3213 455271.2051 -0.7290 -0.4796 LDB: ============= START OF LOAD BALANCING ============== 45483.8 LDB: ============== END OF LOAD BALANCING =============== 45483.8 SMD 1952300 -23.0596 -3.90951 -13.8274 0 0 -22.0636 PRESSURE: 1952300 -11262.8 -43.3762 311.405 -43.3762 -12334.1 41.0341 322.878 49.0882 -13572.1 GPRESSURE: 1952300 863.967 -32.0448 265.289 170.541 -48.1383 35.6036 226.466 -51.6116 -1373.39 PRESSAVG: 1952300 861.438 76.2372 176.779 76.2372 230.286 6.98376 179.852 14.3041 -1139.82 GPRESSAVG: 1952300 875.939 72.0879 182.144 85.047 227.071 -1.15439 167.129 12.5274 -1133.06 ENERGY: 1952300 6473.2990 12253.8621 5084.7108 263.2559 -113154.3108 1043.3072 1.0960 0.0000 34974.2184 -53060.5615 306.4223 -88034.7799 -52871.6728 309.1846 -12389.6631 -185.8550 456626.2029 -16.0322 -10.0160 LDB: ============= START OF LOAD BALANCING ============== 45486.1 LDB: TIME 45486.1 LOAD: AVG 1.55632 MAX 1.61342 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27313 LDB: TIME 45486.1 LOAD: AVG 1.55632 MAX 1.61342 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27313 LDB: ============== END OF LOAD BALANCING =============== 45486.1 SMD 1952400 -23.1736 -4.18695 -13.5979 0 0 -38.0845 PRESSURE: 1952400 -11551 171.481 529.767 171.481 -11852.5 20.8929 551.521 26.1745 -13146.7 GPRESSURE: 1952400 1015.03 56.7766 139.637 325.737 491.097 -87.9843 259.847 7.19045 -858.536 PRESSAVG: 1952400 685.655 116.984 240.336 116.984 203.752 -111.111 256.061 -103.823 -899.028 GPRESSAVG: 1952400 697.64 122.634 237.207 109.805 203.285 -113.968 269.173 -91.1562 -909.112 ENERGY: 1952400 6397.3009 12252.5345 5077.2625 244.5285 -113434.9022 1256.3496 2.2998 0.0000 35229.2591 -52975.3672 308.6569 -88204.6263 -52784.6451 309.3037 -12183.3901 215.8643 456303.6107 -3.2069 -2.7289 SMD 1952500 -23.1439 -4.16836 -13.6267 0 0 -36.1528 PRESSURE: 1952500 -11779.6 -222.87 214.138 -222.87 -11977 -15.7246 233.571 -1.31027 -13229 GPRESSURE: 1952500 659.287 -80.7898 87.9375 35.2692 538.573 6.7207 7.47328 144.133 -1087.11 PRESSAVG: 1952500 816.584 36.759 202.651 36.759 279.828 -10.1153 225.3 0.466354 -1114.4 GPRESSAVG: 1952500 802.593 25.0454 210.953 44.9802 281.352 -7.08777 215.682 3.58085 -1114.95 ENERGY: 1952500 6378.5042 12388.5381 5059.4930 257.7706 -113559.5080 1514.5991 1.7493 0.0000 35073.2370 -52885.6167 307.2899 -87958.8537 -52699.8953 309.5116 -12328.5270 36.9150 456508.4554 -5.9946 -10.3333 SMD 1952600 -23.2511 -3.8084 -13.8356 0 0 -21.7024 PRESSURE: 1952600 -11677.8 15.8406 244.445 15.8406 -11868.1 -163.643 263.674 -153.579 -14198 GPRESSURE: 1952600 637.928 108.011 249.293 -18.1251 402.03 -84.196 263.864 -195.617 -1813.35 PRESSAVG: 1952600 846.735 -1.57901 191.598 -1.57901 412.522 -120.604 211.09 -108.996 -1172.85 GPRESSAVG: 1952600 840.176 -3.95516 187.595 -9.97319 410.685 -116.441 214.775 -119.504 -1164.98 ENERGY: 1952600 6325.4832 12307.1873 5060.6138 242.0983 -113344.6918 1140.1491 1.9228 0.0000 35289.7170 -52977.5204 309.1866 -88267.2374 -52794.4807 309.7956 -12581.2967 -257.7961 456909.2664 28.8006 28.6272 SMD 1952700 -23.2413 -4.04797 -14.0511 0 0 -6.79858 PRESSURE: 1952700 -11055.4 134.794 301.983 134.794 -11581.2 -396.794 318.582 -390.92 -13181.5 GPRESSURE: 1952700 922.409 124.75 137.059 -11.196 510.707 -369.567 278.229 -125.484 -1029.61 PRESSAVG: 1952700 746.335 28.5163 90.3609 28.5163 467.943 -63.6725 105.532 -57.2904 -1129.97 GPRESSAVG: 1952700 750.301 25.5257 82.7516 33.0054 465.713 -64.506 121.6 -54.0987 -1139.83 ENERGY: 1952700 6397.6607 12333.4169 5084.3583 250.0009 -113489.2875 1326.4679 1.2654 0.0000 35154.8809 -52941.2365 308.0052 -88096.1174 -52753.4522 309.3040 -11939.3644 134.5027 455799.8723 28.1016 25.3959 SMD 1952800 -22.9569 -4.27456 -13.9413 0 0 -14.497 PRESSURE: 1952800 -10804.6 -136.348 642.723 -136.348 -11593.5 -483.174 652.785 -473.393 -12942.1 GPRESSURE: 1952800 945.753 -34.6182 457.319 -144.242 601.67 -141.165 414.443 -297.59 -817.526 PRESSAVG: 1952800 823.116 37.6059 100.206 37.6059 364.608 -127.901 116.184 -122.007 -1147.16 GPRESSAVG: 1952800 815.32 49.0518 101.743 23.5981 367.728 -121.414 107.018 -129.581 -1147.79 ENERGY: 1952800 6419.9245 12277.5516 5067.6857 252.7561 -113485.7242 1427.0349 1.3362 0.0000 35227.2831 -52812.1521 308.6395 -88039.4352 -52634.3340 309.0672 -11780.0564 243.2991 456481.2751 13.5208 11.7516 SMD 1952900 -22.9075 -4.35287 -13.7354 0 0 -28.874 PRESSURE: 1952900 -10878.3 -634.145 -96.6523 -634.145 -12059.8 -229.042 -84.5218 -224.901 -13274.3 GPRESSURE: 1952900 661.695 -576.89 63.7395 -401.777 153.413 58.8263 108.426 -54.7382 -885.599 PRESSAVG: 1952900 842.576 -128.293 88.6494 -128.293 255.039 -140.15 100.234 -133.428 -1154.3 GPRESSAVG: 1952900 840.143 -127.236 88.0566 -100.486 264.442 -140.548 108.558 -130.282 -1151.19 ENERGY: 1952900 6525.2270 12264.5271 5102.6072 247.9784 -113290.0272 1087.7692 0.8566 0.0000 35292.8346 -52768.2272 309.2139 -88061.0617 -52588.8259 310.1101 -12070.7980 -23.4972 456437.7989 -18.8965 -15.5364 SMD 1953000 -23.1886 -4.49545 -13.3576 0 0 -55.1916 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1953000 -10491.4 -365.599 -353.453 -365.599 -11127.5 -68.669 -342.148 -62.0035 -13096.6 GPRESSURE: 1953000 1063.54 -65.166 -73.6439 -101.145 897.012 -127.052 -157.033 -125.115 -712.378 PRESSAVG: 1953000 764.068 -91.4716 37.3019 -91.4716 342.907 -50.6984 50.4408 -43.2371 -1215.11 GPRESSAVG: 1953000 776.079 -87.0672 41.389 -115.643 334.263 -57.1173 32.14 -38.1812 -1211.03 TIMING: 1953000 CPU: 45458, 0.0232863/step Wall: 45458, 0.0232864/step, 26.1777 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1953000 6350.7512 12365.7051 5016.6833 253.6000 -113881.2606 1574.0211 1.4083 0.0000 35493.5152 -52825.5763 310.9721 -88319.0916 -52638.9044 310.3538 -11571.8350 416.0580 455381.6075 -36.0461 -33.5634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1953000 WRITING COORDINATES TO DCD FILE AT STEP 1953000 WRITING COORDINATES TO RESTART FILE AT STEP 1953000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1953000 FINISHED WRITING RESTART VELOCITIES SMD 1953100 -23.0752 -4.43209 -12.7281 0 0 -99.0036 PRESSURE: 1953100 -10850.7 142.957 186.934 142.957 -11793.8 -29.3329 207.761 -18.7732 -13104.6 GPRESSURE: 1953100 1040.66 194.454 323.272 131.141 528.652 -204.858 141.292 22.7943 -924.594 PRESSAVG: 1953100 815.878 -8.05294 64.2646 -8.05294 300.684 56.2696 81.4473 66.496 -1057.29 GPRESSAVG: 1953100 824.034 -8.81506 64.6624 1.76684 295.722 51.2213 83.6642 64.0223 -1060.51 ENERGY: 1953100 6406.6978 12327.2777 5036.4263 244.5649 -113346.2534 1222.9718 1.7433 0.0000 35396.6364 -52709.9352 310.1233 -88106.5716 -52525.4976 309.7174 -11916.3708 214.9071 456790.4756 19.7584 19.7479 SMD 1953200 -23.2302 -4.61809 -12.6932 0 0 -101.496 PRESSURE: 1953200 -11404.8 -91.1741 202.23 -91.1741 -12093.5 -465.102 210.597 -461.893 -13171 GPRESSURE: 1953200 868.907 -110.364 230.204 -163.414 427.937 -105.879 125.415 -303.376 -906.477 PRESSAVG: 1953200 965.86 -41.6599 143.816 -41.6599 257.218 -151.259 155.338 -149.401 -1262.44 GPRESSAVG: 1953200 963.586 -54.5241 139.497 -33.9446 262.447 -143.156 164.853 -155.727 -1258.05 ENERGY: 1953200 6327.4729 12276.8728 5076.7504 252.2632 -113543.1425 1449.5899 0.6405 0.0000 35402.5467 -52757.0060 310.1751 -88159.5528 -52558.8880 310.1878 -12223.1143 130.1226 456018.8900 -13.1219 -10.6707 SMD 1953300 -23.2971 -5.00462 -12.7154 0 0 -100.023 PRESSURE: 1953300 -11186.5 -24.8051 341.495 -24.8051 -11950.7 -303.499 357.316 -302.876 -13137.7 GPRESSURE: 1953300 1089.35 205.9 321.878 67.1119 297.675 -134.667 296.34 -180.035 -1038.83 PRESSAVG: 1953300 855.213 20.1549 109.167 20.1549 289.882 -66.0139 121.788 -66.1691 -1161.8 GPRESSAVG: 1953300 844.712 20.3171 115.048 5.26256 288.377 -73.9328 119.737 -57.8653 -1162.47 ENERGY: 1953300 6483.0262 12274.9137 5073.5134 258.6037 -113236.0518 1201.1577 1.8291 0.0000 35177.8718 -52765.1361 308.2066 -87943.0079 -52576.9066 310.4527 -12091.6282 116.0634 456271.9376 -5.5670 -9.7950 SMD 1953400 -23.2972 -5.21824 -13.351 0 0 -55.9272 PRESSURE: 1953400 -11259.9 -257.53 -21.6002 -257.53 -12283.9 58.7474 -9.27326 59.4386 -13330.9 GPRESSURE: 1953400 991.077 -47.4896 236.658 8.00396 173.799 -131.021 239.213 25.9851 -1240.06 PRESSAVG: 1953400 848.622 -65.4396 169.347 -65.4396 315.179 0.382055 182.674 2.63104 -1157.23 GPRESSAVG: 1953400 849.577 -67.1395 170.921 -56.8079 319.458 -2.4604 176.049 -0.669035 -1160.01 ENERGY: 1953400 6435.3485 12311.8130 5090.2597 245.8045 -113367.6455 1302.5461 3.1266 0.0000 35204.7746 -52773.9725 308.4423 -87978.7471 -52589.3461 309.8449 -12291.5838 -25.0616 455337.9141 2.1903 3.0088 SMD 1953500 -23.0033 -5.44407 -12.8218 0 0 -92.7687 PRESSURE: 1953500 -10900.2 -172.794 48.8664 -172.794 -12113 -70.6632 49.0178 -78.76 -13519.2 GPRESSURE: 1953500 1118.5 -46.5529 235.503 -151.128 384.243 -70.9761 141.461 -135.217 -1361.69 PRESSAVG: 1953500 881.558 -46.8621 155.202 -46.8621 208.927 -43.3987 162.494 -48.2528 -1117.63 GPRESSAVG: 1953500 875.665 -40.8679 155.193 -41.4833 203.809 -44.5799 170.925 -46.9847 -1116.48 ENERGY: 1953500 6333.6670 12214.7972 5073.1509 238.5796 -113115.1226 967.0390 0.8223 0.0000 35562.6098 -52724.4567 311.5775 -88287.0665 -52528.8718 310.3340 -12177.4385 47.0194 455462.8937 -9.0478 -12.3370 SMD 1953600 -22.5734 -5.23665 -13.292 0 0 -60.168 PRESSURE: 1953600 -11023.5 -258.607 194.003 -258.607 -12127.6 -161.366 206.686 -163.968 -13406 GPRESSURE: 1953600 787.453 -43.4537 34.856 33.6139 70.7689 14.2126 85.7733 66.155 -1419.14 PRESSAVG: 1953600 868.675 -54.5561 168.455 -54.5561 376.682 -58.896 175.268 -63.2188 -1250.47 GPRESSAVG: 1953600 873.4 -56.8395 160.651 -64.9746 373.092 -55.2448 173.402 -59.8585 -1256.19 ENERGY: 1953600 6383.1049 12346.8319 5087.7218 259.1699 -113269.7216 1070.1292 1.2928 0.0000 35464.5086 -52656.9625 310.7180 -88121.4711 -52471.1565 310.1752 -12185.6919 -186.9739 455402.0258 -1.7055 -3.2313 SMD 1953700 -22.629 -5.49446 -12.8498 0 0 -90.9616 PRESSURE: 1953700 -11176.9 -344.452 211.703 -344.452 -12013.2 135.95 234.045 125.823 -13123.7 GPRESSURE: 1953700 848.167 -174.86 90.6598 -116.615 153.359 228.017 298.12 2.47098 -1104.79 PRESSAVG: 1953700 797.047 -180.843 92.5491 -180.843 425.677 -96.1636 109.054 -103.957 -1210.43 GPRESSAVG: 1953700 798.153 -167.661 87.2679 -178.612 438.844 -89.2034 118.012 -103.416 -1204.95 ENERGY: 1953700 6367.0429 12263.2114 5062.4123 265.9874 -113431.2526 1232.4856 3.9713 0.0000 35543.0328 -52693.1090 311.4059 -88236.1418 -52508.7851 311.3536 -12104.5870 -34.4229 455213.3813 4.0996 10.6806 SMD 1953800 -22.7895 -5.49975 -13.0554 0 0 -76.7432 PRESSURE: 1953800 -11003.1 -613.377 -225.266 -613.377 -12183.2 11.2479 -202.107 4.63204 -13311.9 GPRESSURE: 1953800 1025.08 -308.106 -230.112 -425.079 314.014 -67.4172 -3.22033 15.3479 -1056.76 PRESSAVG: 1953800 710.579 -176.233 54.429 -176.233 461.367 10.2728 77.0795 2.08508 -1168.92 GPRESSAVG: 1953800 720.802 -183.755 67.8133 -172.742 448.814 9.29462 61.7837 -14.1594 -1162.16 ENERGY: 1953800 6489.0349 12376.2042 4994.4227 231.8629 -113352.8213 1141.6796 2.3776 0.0000 35386.5584 -52730.6809 310.0350 -88117.2393 -52547.0852 311.7258 -12166.0499 94.1118 455047.1690 1.0081 2.4862 SMD 1953900 -23.3718 -5.47124 -13.2995 0 0 -59.8562 PRESSURE: 1953900 -10770 -230.567 134.558 -230.567 -11828.3 -234.056 152.197 -233.872 -12880.5 GPRESSURE: 1953900 1401.98 -224.818 31.5884 -149.162 922.752 -171.568 112.874 -249.956 -545.195 PRESSAVG: 1953900 794.381 -153.104 -19.6905 -153.104 295.319 -100.582 2.20983 -104.634 -1113.72 GPRESSAVG: 1953900 788.926 -143.552 -17.0125 -162.677 304.33 -99.5304 13.4286 -107.051 -1111.85 ENERGY: 1953900 6420.6601 12267.0250 5066.4055 255.1768 -113598.2048 1413.6458 1.3267 0.0000 35322.6978 -52851.2669 309.4755 -88173.9647 -52658.2179 309.9801 -11826.2555 593.1775 453663.0865 -8.0065 -6.1983 SMD 1954000 -23.5817 -4.7719 -13.3842 0 0 -54.0381 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1954000 -11704.5 -87.6599 431.314 -87.6599 -12366.5 -380.797 441.825 -384.28 -13787.5 GPRESSURE: 1954000 629.929 97.8169 291.627 13.1508 46.251 -92.6034 218.428 -171.488 -1438.99 PRESSAVG: 1954000 774.887 -94.5876 32.3804 -94.5876 225.69 -90.0568 49.1406 -89.6935 -1075.47 GPRESSAVG: 1954000 774.146 -105.43 30.1124 -88.0822 218.962 -93.3963 42.9418 -74.0167 -1077.19 TIMING: 1954000 CPU: 45481.2, 0.0232029/step Wall: 45481.2, 0.0232029/step, 26.0775 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1954000 6286.9582 12395.3512 5070.9938 247.1757 -113185.3055 964.6465 1.1990 0.0000 35429.6621 -52789.3189 310.4127 -88218.9810 -52608.0808 309.8634 -12619.5063 -254.2694 455236.1630 -24.9648 -28.0272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1954000 WRITING COORDINATES TO DCD FILE AT STEP 1954000 WRITING COORDINATES TO RESTART FILE AT STEP 1954000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1954000 FINISHED WRITING RESTART VELOCITIES SMD 1954100 -23.5741 -4.67421 -13.5622 0 0 -41.7405 PRESSURE: 1954100 -11484.9 -478.229 -74.8958 -478.229 -12432.4 -423.306 -54.584 -424.784 -13409.7 GPRESSURE: 1954100 900.014 -150.569 3.82401 -20.7953 3.66132 -235.886 -170.765 -212.245 -1244.66 PRESSAVG: 1954100 801.928 -82.2584 56.5983 -82.2584 260.093 -110.162 73.0096 -110.118 -965.728 GPRESSAVG: 1954100 809.52 -90.9584 46.793 -82.1242 257.09 -113.505 77.6811 -114.125 -970.874 ENERGY: 1954100 6355.7349 12296.5891 5020.7153 258.4616 -113031.5674 933.0356 1.2519 0.0000 35393.5969 -52772.1821 310.0967 -88165.7790 -52585.9229 310.0706 -12442.3307 -113.6606 455115.0988 32.0977 31.9118 SMD 1954200 -23.6826 -4.58404 -13.6604 0 0 -34.9865 PRESSURE: 1954200 -11432 -645.458 31.0612 -645.458 -11941.8 140.611 49.6387 140.679 -13353.3 GPRESSURE: 1954200 848.007 -329.886 218.571 -326.593 430.735 -174.485 183.314 6.57726 -993.884 PRESSAVG: 1954200 801.253 -102.63 37.0386 -102.63 272.564 -28.7369 56.7819 -30.522 -1043.94 GPRESSAVG: 1954200 787.48 -91.7894 50.3043 -95.0614 276.387 -39.2511 48.5126 -29.1847 -1039.07 ENERGY: 1954200 6396.8984 12340.1975 5066.1202 222.9251 -113508.1940 1284.0663 2.2986 0.0000 35392.1168 -52803.5709 310.0837 -88195.6878 -52615.2555 310.3547 -12242.3461 94.9528 454058.6300 9.9586 8.2662 SMD 1954300 -23.3001 -4.05534 -13.5409 0 0 -43.3613 PRESSURE: 1954300 -11840.8 -13.0651 -52.3228 -13.0651 -11762.8 -161.436 -38.1556 -169.124 -13265.3 GPRESSURE: 1954300 533.506 -13.333 21.4726 -32.0503 552.091 -243.692 -50.5714 -77.5164 -1434.03 PRESSAVG: 1954300 759.149 -118.495 49.0123 -118.495 285.21 -126.623 67.3672 -128.055 -983.007 GPRESSAVG: 1954300 757.976 -115.731 46.506 -132.556 280.95 -111.769 78.4032 -127.633 -987.278 ENERGY: 1954300 6379.7005 12350.6823 5043.6682 230.0956 -113190.1403 1198.7806 2.1573 0.0000 35284.8806 -52700.1750 309.1442 -87985.0557 -52515.2578 310.1768 -12289.6317 -116.1427 455338.9748 20.4504 17.2161 SMD 1954400 -22.7997 -3.72132 -13.7281 0 0 -30.4271 PRESSURE: 1954400 -11089.4 -329.863 -85.825 -329.863 -11876.5 -271.601 -67.7177 -281.006 -12617.9 GPRESSURE: 1954400 1094.59 -201.483 -153.63 9.59822 469.357 -172.393 -46.6202 -152.504 -917.206 PRESSAVG: 1954400 818.316 -56.0207 39.8855 -56.0207 278.468 -70.3374 55.6446 -78.8504 -1117.04 GPRESSAVG: 1954400 822.595 -65.2128 40.9459 -60.7857 283.008 -60.5319 59.6656 -85.1908 -1121.63 ENERGY: 1954400 6388.8283 12243.8092 5122.4693 245.4642 -113147.8490 1249.6804 3.5758 0.0000 35244.9935 -52649.0283 308.7947 -87894.0218 -52463.9822 309.8785 -11861.2360 215.5813 455984.4306 -6.7507 -5.3427 SMD 1954500 -22.5896 -3.33112 -13.8082 0 0 -24.932 PRESSURE: 1954500 -11591.6 -206.804 7.85584 -206.804 -12144.6 -388.976 29.265 -396.813 -13438.6 GPRESSURE: 1954500 319.933 -83.536 123.152 -79.6793 142.773 -356.175 30.6324 -165.234 -1511.55 PRESSAVG: 1954500 799.108 -125.472 51.3218 -125.472 260.643 -95.4651 74.1915 -105.969 -1012.67 GPRESSAVG: 1954500 793.327 -121.082 44.2121 -116.068 257.807 -108.391 59.8533 -108.344 -1007.78 ENERGY: 1954500 6472.7808 12138.7374 5054.6486 264.0277 -112811.8072 916.3724 3.1770 0.0000 35379.5210 -52582.5425 309.9734 -87962.0635 -52392.9583 310.5011 -12391.6060 -349.6132 456538.3431 15.6924 14.4519 SMD 1954600 -22.9089 -3.36921 -14.0521 0 0 -8.05189 PRESSURE: 1954600 -10689.8 140.817 -64.3811 140.817 -12332 -219.744 -59.1139 -231.867 -12949.3 GPRESSURE: 1954600 1160.26 -32.8845 -163.177 250.174 156.894 -256.655 21.173 -74.1368 -901.444 PRESSAVG: 1954600 764.885 -92.2895 142.464 -92.2895 166.438 -137.545 158.887 -145.229 -951.57 GPRESSAVG: 1954600 770.167 -93.1341 138.112 -87.7157 182.785 -142.557 161.04 -140.749 -954.168 ENERGY: 1954600 6410.6559 12456.3557 5122.0578 237.9374 -113412.6394 1277.6755 2.1393 0.0000 35380.9067 -52524.9110 309.9855 -87905.8177 -52337.3822 310.3158 -11990.3237 138.5711 455668.6737 -6.7487 -0.4053 SMD 1954700 -22.8166 -3.55482 -14.2088 0 -0 2.76587 PRESSURE: 1954700 -10955.6 -368.303 22.967 -368.303 -11963.3 -90.2725 19.7268 -94.2284 -12631.7 GPRESSURE: 1954700 1201.78 -321.828 -50.9061 -325.332 514.956 -99.6933 76.0793 -111.531 -428.603 PRESSAVG: 1954700 849.968 -37.5362 -46.1792 -37.5362 161.805 -90.3093 -44.0001 -96.847 -1094.4 GPRESSAVG: 1954700 845.306 -32.1331 -34.3654 -44.3428 155.736 -83.4936 -34.4989 -102.01 -1093.57 ENERGY: 1954700 6440.1679 12310.4680 5021.3110 250.9337 -113114.2407 1183.7530 2.8756 0.0000 35304.4175 -52600.3141 309.3153 -87904.7316 -52410.7522 310.8211 -11850.1850 429.3786 455452.2962 -27.5423 -30.8426 SMD 1954800 -22.9746 -3.21618 -14.4587 0 -0 20.0581 PRESSURE: 1954800 -12280.9 104.306 163.672 104.306 -12130.8 51.9343 164.147 50.149 -13816.8 GPRESSURE: 1954800 24.2819 27.1194 102.088 124.849 109.015 -124.922 159.199 -171.886 -1589.68 PRESSAVG: 1954800 770.373 -34.0274 49.8024 -34.0274 202.949 -86.8593 50.0428 -91.6953 -993.563 GPRESSAVG: 1954800 769.085 -35.7528 35.2051 -37.7691 203.826 -90.6581 45.4474 -82.9455 -991.996 ENERGY: 1954800 6467.0871 12204.0519 5036.8811 263.1432 -112863.4926 900.6138 1.0876 0.0000 35398.8101 -52591.8177 310.1424 -87990.6278 -52409.3705 309.9929 -12742.8170 -485.4606 456670.1275 -6.7468 -6.3617 SMD 1954900 -22.7866 -3.03812 -14.3273 0 -0 10.857 PRESSURE: 1954900 -11298.8 110.225 -58.7167 110.225 -11311.7 266.888 -66.849 272.886 -12416.9 GPRESSURE: 1954900 793.181 27.17 -54.5789 -18.2952 918.602 131.387 -4.96203 47.5285 -541.439 PRESSAVG: 1954900 610.016 -30.6406 126.715 -30.6406 278.966 -47.1361 121.414 -45.7183 -812.26 GPRESSAVG: 1954900 616.261 -36.9043 131.247 -16.2786 277.469 -42.0925 126.953 -41.4137 -815.902 ENERGY: 1954900 6359.7607 12373.4720 5091.6775 245.0739 -113383.3890 1349.2950 2.0049 0.0000 35329.7395 -52632.3656 309.5372 -87962.1051 -52450.6129 310.4724 -11675.8082 390.1147 455303.2478 25.5742 25.9423 SMD 1955000 -22.787 -3.09954 -14.1247 0 0 -3.28459 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1955000 -11573.3 -107.723 412.364 -107.723 -12431.5 137.379 402.055 153.285 -12648.5 GPRESSURE: 1955000 775.094 -93.2611 188.623 -115.043 -197.436 187.012 90.02 114.32 -851.783 PRESSAVG: 1955000 679.982 -17.5674 100.944 -17.5674 215.969 8.05551 91.7566 20.8076 -948.431 GPRESSAVG: 1955000 676.958 -15.2724 103.818 -27.2134 215.058 2.64666 84.3861 13.5266 -948.404 TIMING: 1955000 CPU: 45504.4, 0.0231412/step Wall: 45504.4, 0.0231412/step, 26.0017 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1955000 6298.5949 12490.6776 5025.0647 262.3903 -113107.3789 1153.8071 2.9598 0.0000 35185.3504 -52688.5341 308.2722 -87873.8845 -52504.7926 310.4264 -12217.7580 -91.3749 456398.4103 -17.4935 -18.7963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1955000 WRITING COORDINATES TO DCD FILE AT STEP 1955000 WRITING COORDINATES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART VELOCITIES SMD 1955100 -22.7582 -3.29218 -14.0927 0 0 -5.58116 PRESSURE: 1955100 -11254.6 38.8891 83.9784 38.8891 -11823.5 -218.122 81.3401 -223.725 -13230.6 GPRESSURE: 1955100 1123.17 74.9941 3.11811 99.9124 230.126 -103.494 39.7318 -139.462 -1172.12 PRESSAVG: 1955100 747.453 16.1743 163.952 16.1743 358.186 -4.02897 159.115 1.78697 -1132.57 GPRESSAVG: 1955100 745.01 19.918 178.233 10.0495 350.988 0.471715 162.996 5.34869 -1118.17 ENERGY: 1955100 6432.8919 12401.8465 5069.0295 242.9494 -113208.0195 1162.4661 3.0386 0.0000 35224.7461 -52671.0513 308.6173 -87895.7974 -52486.6520 310.2204 -12102.8692 60.3915 455621.2808 -8.9770 -7.3918 SMD 1955200 -22.5156 -3.2728 -14.0983 0 0 -5.25634 PRESSURE: 1955200 -12181.2 215.622 372.656 215.622 -12015.6 214.96 374.268 213.613 -13515.6 GPRESSURE: 1955200 429.34 -20.8021 97.8477 24.7342 -51.0712 385.007 30.5403 287.495 -1580.82 PRESSAVG: 1955200 897.039 2.00563 113.893 2.00563 389.078 3.57664 113.959 -0.447556 -1230.98 GPRESSAVG: 1955200 899.64 -1.86551 104.611 10.9384 392.304 4.49117 112.133 -0.891417 -1243.22 ENERGY: 1955200 6411.4190 12260.7969 5050.7156 249.0501 -113296.4078 1076.6645 0.8162 0.0000 35589.4467 -52657.4987 311.8126 -88246.9455 -52469.1569 310.4807 -12570.8041 -400.8499 455195.7526 18.3779 16.2416 SMD 1955300 -22.6987 -3.30103 -14.2303 0 -0 3.84523 PRESSURE: 1955300 -11974.4 120.134 286.159 120.134 -11573.6 76.9227 273.872 66.1338 -13289.3 GPRESSURE: 1955300 426.587 -72.3197 85.7354 89.9529 167.642 133.738 100.047 266.284 -1177.26 PRESSAVG: 1955300 686.548 49.0924 217.102 49.0924 399.344 19.5127 213.176 14.894 -1198.66 GPRESSAVG: 1955300 692.371 36.9119 219.472 52.2531 400.385 18.53 204.138 17.6581 -1202.19 ENERGY: 1955300 6340.4466 12302.8965 5036.1007 250.1569 -113250.8442 1122.7104 1.2450 0.0000 35334.4084 -52862.8797 309.5781 -88197.2881 -52683.8139 310.3512 -12279.1060 -194.3448 455376.3776 -37.5893 -36.4766 SMD 1955400 -22.7811 -3.41602 -14.3831 0 -0 14.387 PRESSURE: 1955400 -11193.7 -194.885 -315.24 -194.885 -11699.4 -162.771 -323.344 -172.518 -12784.4 GPRESSURE: 1955400 904.695 72.6363 -47.7329 -166.877 300.942 -121.612 -38.8843 250.042 -702.238 PRESSAVG: 1955400 805.678 33.0615 153.258 33.0615 368.28 12.5573 143.087 -0.108079 -1092.18 GPRESSAVG: 1955400 806.533 47.3404 151.417 21.1518 366.983 11.9982 148.849 -11.6373 -1087.15 ENERGY: 1955400 6398.9072 12235.9754 5092.5185 258.1289 -113664.5389 1358.8717 0.8644 0.0000 35400.4612 -52918.8117 310.1568 -88319.2729 -52729.4382 309.8801 -11892.4698 167.7997 455166.0898 27.2595 28.7877 SMD 1955500 -22.9161 -3.5751 -14.5525 0 -0 26.0877 PRESSURE: 1955500 -11147 -118.647 388.16 -118.647 -11620.3 -74.8824 390.131 -87.7974 -12580.7 GPRESSURE: 1955500 951.187 -21.5285 429.503 -38.6564 527.799 57.883 324.605 2.75069 -308.897 PRESSAVG: 1955500 732.212 29.0181 119.551 29.0181 334.819 -67.7846 116.173 -78.3493 -1161.46 GPRESSAVG: 1955500 726.803 21.6885 118.615 31.8327 337.772 -80.3193 121.862 -76.9501 -1166.79 ENERGY: 1955500 6353.3730 12312.3045 5065.8959 256.4184 -113563.8847 1373.0976 1.4823 0.0000 35358.6091 -52842.7039 309.7901 -88201.3130 -52656.7457 309.2475 -11782.6596 390.0297 455350.6497 -31.4770 -34.0709 SMD 1955600 -22.9781 -4.0946 -15.0406 0 -0 59.9333 PRESSURE: 1955600 -11232.6 158.269 97.7044 158.269 -11754 -224.05 93.7636 -235.03 -13186.6 GPRESSURE: 1955600 784.188 258.458 55.3183 253.779 320.54 -241.22 -1.0347 -326.004 -750.67 PRESSAVG: 1955600 814.769 -8.69602 75.3228 -8.69602 362.728 -70.2121 77.4748 -82.8952 -1158.73 GPRESSAVG: 1955600 812.637 -6.98257 83.318 -2.43053 371.919 -64.2983 75.1957 -79.6654 -1160.95 ENERGY: 1955600 6318.8040 12324.6220 4994.3404 256.8284 -113294.1098 1150.7778 1.2726 0.0000 35463.8176 -52783.6469 310.7119 -88247.4645 -52597.5020 310.0720 -12057.7618 118.0193 456620.4811 6.2546 7.8678 SMD 1955700 -22.6669 -4.43419 -15.5039 0 -0 92.0552 PRESSURE: 1955700 -11428.8 251.834 239.974 251.834 -11869.5 222.055 239.923 209.845 -13736.8 GPRESSURE: 1955700 476.933 53.9926 241.82 112.128 151.227 81.0885 188.246 77.8627 -1565.32 PRESSAVG: 1955700 859.285 74.3539 115.72 74.3539 315.086 56.0873 110.489 45.3015 -1182.18 GPRESSAVG: 1955700 859.943 73.232 109.098 65.8788 310.084 59.9919 109.487 50.7451 -1174.73 ENERGY: 1955700 6366.9418 12301.6606 5032.6383 237.0749 -113381.1199 1214.4223 0.4818 0.0000 35385.3599 -52842.5402 310.0245 -88227.9001 -52660.0856 310.0840 -12345.0330 -312.3872 456074.9998 -2.6030 -1.5667 SMD 1955800 -22.5811 -3.75643 -15.4694 0 -0 89.5878 PRESSURE: 1955800 -11344.5 -151.684 -51.8194 -151.684 -11517.2 68.892 -51.0384 61.0264 -12984.2 GPRESSURE: 1955800 592.959 -260.577 -46.6101 -5.59465 517.794 147.723 13.9071 105.422 -864.39 PRESSAVG: 1955800 746.204 -93.8227 63.9478 -93.8227 425.373 35.9144 62.4772 28.3226 -1167.31 GPRESSAVG: 1955800 742.187 -92.7836 64.233 -88.7008 422.952 36.9477 56.6525 27.1365 -1169.8 ENERGY: 1955800 6349.4391 12373.6465 5027.7646 233.5420 -113610.8834 1469.7188 0.6390 0.0000 35328.1206 -52828.0129 309.5230 -88156.1335 -52642.0862 310.1909 -11948.6201 82.1211 456257.5818 1.4210 -1.5537 SMD 1955900 -22.5003 -3.37511 -14.9076 0 -0 50.4842 PRESSURE: 1955900 -11243.2 59.5441 -35.3525 59.5441 -11458.2 247.989 -31.8626 233.454 -12992.6 GPRESSURE: 1955900 1044.53 87.1264 70.7738 120.579 1026.77 287.298 -47.2243 52.7194 -971.468 PRESSAVG: 1955900 739.869 7.53277 149.179 7.53277 455.964 -97.5864 154.038 -108.432 -1230.74 GPRESSAVG: 1955900 750.679 12.7126 150.235 -6.14967 458.497 -86.1858 154.881 -113.225 -1232.24 ENERGY: 1955900 6362.9234 12344.2682 5017.6842 273.1041 -113668.8988 1564.7253 0.9354 0.0000 35282.3608 -52822.8974 309.1221 -88105.2582 -52645.0017 309.8759 -11897.9721 366.6120 455352.6023 -11.6365 -7.6892 SMD 1956000 -22.979 -3.44915 -14.4441 0 -0 18.2104 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1956000 -11649.7 -235.239 -116.682 -235.239 -12273.4 2.38795 -118.477 -17.0025 -13577 GPRESSURE: 1956000 569.168 -10.0735 -187.574 -224.847 219.892 -140.922 -74.1237 -162.515 -1670.34 PRESSAVG: 1956000 706.955 -30.3036 39.4307 -30.3036 399.705 -46.864 40.4308 -64.9268 -1157.66 GPRESSAVG: 1956000 704.083 -32.7605 35.8092 -23.9622 396.122 -50.8473 50.2414 -67.6637 -1153.33 TIMING: 1956000 CPU: 45527.6, 0.0232232/step Wall: 45527.6, 0.0232232/step, 26.0874 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1956000 6449.6834 12211.3156 5042.2860 238.9997 -113444.2563 1311.5009 1.1637 0.0000 35356.9181 -52832.3890 309.7753 -88189.3071 -52650.9040 310.4095 -12500.0189 -293.7605 455698.6022 -16.9990 -17.7084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1956000 WRITING COORDINATES TO DCD FILE AT STEP 1956000 WRITING COORDINATES TO RESTART FILE AT STEP 1956000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1956000 FINISHED WRITING RESTART VELOCITIES SMD 1956100 -23.1343 -3.49619 -14.6524 0 -0 32.6118 PRESSURE: 1956100 -12234.4 -30.6596 31.1198 -30.6596 -12023.6 -0.058838 31.6546 -3.77908 -13607.4 GPRESSURE: 1956100 372.205 -41.9628 64.7227 -83.142 146.969 -150.026 -26.2653 -75.9275 -1679.06 PRESSAVG: 1956100 664.144 -7.83422 112.027 -7.83422 404.409 -114.235 108.731 -125.996 -1086.28 GPRESSAVG: 1956100 660.255 0.00925984 114.836 -0.164587 407.075 -118.842 99.3999 -108.021 -1091.22 ENERGY: 1956100 6521.4477 12406.6077 5049.1671 255.1883 -113404.5285 1292.6506 0.9708 0.0000 35054.8786 -52823.6177 307.1290 -87878.4963 -52641.7439 310.2458 -12621.8090 -386.6269 455683.5904 -5.9099 -7.9628 SMD 1956200 -22.5764 -3.51264 -14.7199 0 -0 37.2357 PRESSURE: 1956200 -12016 177.137 259.705 177.137 -12151.5 -40.2755 260.406 -39.3688 -13100.8 GPRESSURE: 1956200 537.275 153.164 71.2955 48.6167 285.158 9.36375 206.154 -134.22 -1119.52 PRESSAVG: 1956200 752.137 38.9554 77.3513 38.9554 409.362 -6.11707 78.1306 -7.60234 -1183.16 GPRESSAVG: 1956200 757.62 36.4346 68.9223 29.5534 403.814 -16.0391 79.8767 -16.3862 -1185.55 ENERGY: 1956200 6372.6415 12259.0698 5036.6054 234.2351 -113432.7023 1206.5063 1.8685 0.0000 35453.3380 -52868.4378 310.6201 -88321.7758 -52679.4466 309.9882 -12422.7658 -99.0280 456366.1379 -7.2197 -8.0386 LDB: ============= START OF LOAD BALANCING ============== 45576.7 LDB: ============== END OF LOAD BALANCING =============== 45576.7 SMD 1956300 -22.8149 -3.58975 -14.5819 0 -0 27.5733 PRESSURE: 1956300 -10897.1 7.11273 -260.822 7.11273 -11917.6 -372.269 -266.333 -380.167 -12331.5 GPRESSURE: 1956300 1268.23 -89.1809 -217.372 -114.797 591.92 -360.727 -175.634 -343.259 -461.501 PRESSAVG: 1956300 773.771 -14.3767 -30.4611 -14.3767 166.396 -101.897 -34.4826 -103.106 -979.433 GPRESSAVG: 1956300 771.151 -21.5322 -16.3245 -5.99502 166.536 -81.2972 -36.8528 -108.215 -985.467 ENERGY: 1956300 6353.9413 12291.0394 5063.5318 267.9517 -113609.5198 1431.9073 1.7047 0.0000 35217.3631 -52982.0804 308.5526 -88199.4434 -52797.9074 309.3329 -11715.4113 466.2162 455796.3041 -13.0888 -15.9266 LDB: ============= START OF LOAD BALANCING ============== 45579 LDB: TIME 45579 LOAD: AVG 1.54275 MAX 1.58204 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26008 LDB: TIME 45579 LOAD: AVG 1.54275 MAX 1.58204 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26008 LDB: ============== END OF LOAD BALANCING =============== 45579 SMD 1956400 -23.4737 -3.81702 -14.0675 0 0 -8.23572 PRESSURE: 1956400 -11558.4 73.0661 -361.575 73.0661 -11776.9 -275.016 -367.791 -288.538 -13342.9 GPRESSURE: 1956400 675.79 147.644 -271.153 72.3408 373.286 -23.476 -232.406 -79.3121 -1267.11 PRESSAVG: 1956400 881.757 58.1926 60.2479 58.1926 201.567 -17.4442 55.1982 -31.7397 -1103.5 GPRESSAVG: 1956400 880.744 61.061 53.8715 56.5178 198.268 -18.783 63.8141 -25.44 -1098.28 ENERGY: 1956400 6500.1015 12378.8631 5066.6190 248.5150 -113524.4479 1241.4685 1.8399 0.0000 35157.1978 -52929.8430 308.0255 -88087.0408 -52745.2401 309.8839 -12226.0504 -72.6789 456239.9364 -6.7252 -6.4223 SMD 1956500 -24.1468 -3.66566 -14.0555 0 0 -9.13835 PRESSURE: 1956500 -10477.3 -210.408 -72.9127 -210.408 -11409.1 -412.488 -79.0429 -433.49 -13005.8 GPRESSURE: 1956500 1326.68 -42.0238 44.6073 -45.426 556.631 -325.593 79.1628 -300.817 -1072.3 PRESSAVG: 1956500 917.262 -32.0553 -24.5482 -32.0553 260.854 -34.389 -31.0938 -52.2163 -1201.58 GPRESSAVG: 1956500 916.016 -29.172 -24.4192 -36.8849 261.844 -43.1134 -33.0322 -56.6816 -1193.09 ENERGY: 1956500 6430.9822 12264.3629 4974.9963 243.9495 -113448.4910 1379.5124 3.2357 0.0000 35205.2372 -52946.2148 308.4464 -88151.4519 -52761.2322 309.7165 -11630.7055 270.3371 456196.7110 -7.8198 -5.0764 SMD 1956600 -23.8636 -4.10272 -14.1586 0 0 -2.04561 PRESSURE: 1956600 -11320.2 65.8304 -178.757 65.8304 -11729.2 -90.2081 -188.95 -104.565 -13145.4 GPRESSURE: 1956600 627.717 -75.8897 -49.5803 -29.2425 239.096 -124.833 -30.9076 -174.812 -1377.85 PRESSAVG: 1956600 753.622 -22.1582 81.7819 -22.1582 315.566 -84.9282 69.745 -101.046 -1009.65 GPRESSAVG: 1956600 753.294 -26.1004 84.8595 -18.092 320.19 -81.5383 60.1436 -98.9964 -1013.86 ENERGY: 1956600 6459.8622 12257.9307 5012.7672 244.3004 -113157.0378 1117.5865 1.5593 0.0000 35092.7690 -52970.2625 307.4610 -88063.0315 -52782.6248 309.5912 -12064.9351 -170.3438 456915.5814 19.8452 19.8754 SMD 1956700 -23.0801 -3.92599 -14.1275 0 0 -4.27033 PRESSURE: 1956700 -11340.3 -4.30334 -98.1491 -4.30334 -12081.8 -116.233 -105.584 -126.85 -12950.9 GPRESSURE: 1956700 815.143 41.8186 -47.9459 42.2401 100.835 -22.1334 178.929 -18.8309 -1023.67 PRESSAVG: 1956700 852.257 17.1609 39.8589 17.1609 331.369 -55.8789 30.2388 -68.6616 -1148.41 GPRESSAVG: 1956700 855.126 25.0917 21.0585 11.0814 334.145 -59.7892 43.271 -76.0168 -1148.91 ENERGY: 1956700 6328.8100 12224.7540 4997.0250 252.5506 -113310.4556 1149.4133 1.5574 0.0000 35280.5697 -53075.7755 309.1064 -88356.3453 -52881.3671 309.2583 -12124.3484 -35.8989 455788.5559 11.7382 13.4534 SMD 1956800 -22.5321 -3.78241 -14.4489 0 -0 17.9875 PRESSURE: 1956800 -11255.9 -223.608 154.144 -223.608 -11970.2 -70.9603 147.111 -79.0569 -13060.8 GPRESSURE: 1956800 963.907 142.506 23.1903 -42.7221 543.733 111.251 288.36 7.80564 -894.953 PRESSAVG: 1956800 699.834 -30.4821 70.426 -30.4821 321.836 44.1605 60.0133 32.1272 -1073.24 GPRESSAVG: 1956800 703.015 -39.4387 85.2728 -21.8412 324.29 44.2799 57.9808 33.6706 -1072.74 ENERGY: 1956800 6395.0729 12257.0228 4993.0347 253.6203 -113732.6073 1401.8992 0.8937 0.0000 35281.9029 -53149.1608 309.1181 -88431.0637 -52956.2714 308.7869 -12095.6057 204.2288 454640.4721 -17.1887 -15.1464 SMD 1956900 -23.1284 -3.71055 -14.4712 0 -0 19.4688 PRESSURE: 1956900 -10969.2 -26.5255 256.853 -26.5255 -11891 -58.2938 250.721 -66.4905 -13471.5 GPRESSURE: 1956900 958.618 100.315 -42.651 217.271 460.937 24.166 107.55 14.6894 -1221.44 PRESSAVG: 1956900 875.756 9.70702 139.888 9.70702 320.146 -58.2726 133.392 -63.477 -1146.42 GPRESSAVG: 1956900 874.197 18.5479 145.05 7.4488 314.781 -62.5612 131.541 -68.8847 -1142.15 ENERGY: 1956900 6410.9998 12350.4353 4975.1202 240.6111 -113587.5544 1202.1131 1.3556 0.0000 35228.8070 -53178.1122 308.6529 -88406.9192 -52991.0509 308.9065 -12110.5569 66.0366 455595.4745 16.4948 15.6101 SMD 1957000 -23.3849 -3.69162 -14.7473 0 -0 38.5851 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1957000 -12050.4 5.73464 177.294 5.73464 -13053.6 152.663 173.13 133.788 -14050.8 GPRESSURE: 1957000 268.125 -36.1979 -243.974 81.468 -658.2 61.6817 131.949 0.908316 -1675.97 PRESSAVG: 1957000 840.985 91.1635 97.0878 91.1635 218.618 -23.4982 93.4833 -39.5155 -1118.58 GPRESSAVG: 1957000 847.221 84.6855 100.064 99.1842 223.874 -27.0838 86.1647 -36.7146 -1122.88 TIMING: 1957000 CPU: 45551, 0.0233771/step Wall: 45551, 0.0233771/step, 26.2538 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1957000 6536.4513 12195.2268 5075.9828 234.1059 -113563.2288 1108.1604 1.8208 0.0000 35106.4471 -53305.0337 307.5809 -88411.4808 -53117.2902 308.6225 -13051.6084 -688.6820 456557.8301 -19.6598 -17.2625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1957000 WRITING COORDINATES TO DCD FILE AT STEP 1957000 WRITING COORDINATES TO RESTART FILE AT STEP 1957000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1957000 FINISHED WRITING RESTART VELOCITIES SMD 1957100 -23.3777 -4.0682 -14.8515 0 -0 45.7528 PRESSURE: 1957100 -11121.2 -63.2023 405.906 -63.2023 -12031.7 -80.9349 400.788 -101.168 -12302.2 GPRESSURE: 1957100 1383.75 -16.7612 181.726 -82.01 758.786 -112.546 118.106 3.41918 -358.656 PRESSAVG: 1957100 895.077 61.6498 178.179 61.6498 232.97 -24.3365 171.177 -40.5532 -1056.88 GPRESSAVG: 1957100 892.399 46.9562 179.316 51.0601 227.904 -21.8777 175.486 -33.0962 -1058.09 ENERGY: 1957100 6410.1262 12371.3737 4998.5558 242.0020 -113859.5699 1559.3890 2.8019 0.0000 34930.1862 -53345.1352 306.0366 -88275.3213 -53163.1657 308.7077 -11818.3684 594.6254 455307.7907 23.7228 20.7373 SMD 1957200 -23.428 -4.5548 -14.8139 0 -0 43.068 PRESSURE: 1957200 -11758 -150.536 255.136 -150.536 -12384.7 71.525 259.702 48.5634 -13181.5 GPRESSURE: 1957200 491.382 -34.7711 133.765 -143.76 -109.944 -24.4884 52.2167 41.7073 -1259.01 PRESSAVG: 1957200 923.873 -57.6626 175.677 -57.6626 134 -57.4351 178.09 -83.3218 -1018.4 GPRESSAVG: 1957200 921.092 -46.8022 166.042 -51.2412 131.267 -48.8809 184.503 -85.4164 -1019.09 ENERGY: 1957200 6361.2868 12390.4856 5009.2955 240.7709 -113602.2173 1101.0162 2.8286 0.0000 35222.1409 -53274.3928 308.5945 -88496.5337 -53089.0579 308.8479 -12441.3912 -292.5228 456247.8964 13.1580 11.0886 SMD 1957300 -23.7179 -4.5063 -14.4091 0 -0 14.875 PRESSURE: 1957300 -10884.5 -118.761 48.9949 -118.761 -11629.1 457.721 46.8371 431.741 -13243.9 GPRESSURE: 1957300 1213.13 -75.417 145.784 -33.2735 540.893 57.2901 -19.7981 177.195 -1131.08 PRESSAVG: 1957300 863.156 -73.4287 75.0383 -73.4287 217.378 23.1302 76.1892 -1.33904 -1159.75 GPRESSAVG: 1957300 857.929 -66.7034 81.4507 -80.5979 218.79 23.1452 80.3312 -3.92109 -1154.42 ENERGY: 1957300 6445.6202 12265.0921 4996.7553 238.2421 -113612.2471 1410.2030 2.8871 0.0000 34987.2425 -53266.2047 306.5365 -88253.4472 -53080.7586 308.0455 -11919.1572 207.6486 456522.7011 -26.4043 -25.8995 SMD 1957400 -23.925 -4.13517 -13.9804 0 0 -14.9797 PRESSURE: 1957400 -11354.8 -202.904 384.803 -202.904 -12273.6 40.0002 371.986 22.8891 -13719.3 GPRESSURE: 1957400 612.405 -247.796 467.297 -149.316 -114.254 -150.168 376.293 -43.7117 -1567.61 PRESSAVG: 1957400 865.125 -38.9417 102.532 -38.9417 331.6 -39.7105 95.8853 -59.3459 -1231.16 GPRESSAVG: 1957400 864.036 -44.5409 99.6548 -30.6341 330.461 -44.2796 93.5203 -58.4809 -1231.55 ENERGY: 1957400 6404.3943 12251.4818 4990.8025 261.2049 -113694.2088 1186.2090 2.5132 0.0000 35285.0109 -53312.5922 309.1453 -88597.6031 -53119.8263 308.5397 -12449.2452 -356.4851 456012.5248 -11.4778 -12.3521 SMD 1957500 -23.6955 -4.14217 -14.0745 0 0 -8.50818 PRESSURE: 1957500 -11808.8 -64.9105 9.27957 -64.9105 -12162.5 405.186 0.603445 388.576 -13893.3 GPRESSURE: 1957500 318.753 -36.08 11.3817 127.901 -91.7733 399.722 -149.58 498.268 -1476.45 PRESSAVG: 1957500 735.998 -164.878 203.622 -164.878 341.675 -19.7125 191.012 -39.2604 -1051.93 GPRESSAVG: 1957500 739.734 -156.021 200.215 -168.522 343.699 -12.6416 200.488 -34.9948 -1053.47 ENERGY: 1957500 6397.0297 12302.0094 4980.7288 252.8388 -113459.8241 1167.1321 2.9976 0.0000 34952.9880 -53404.0997 306.2363 -88357.0877 -53214.0075 307.8347 -12621.5527 -416.4886 456088.4463 8.5815 9.9872 SMD 1957600 -23.6466 -4.3064 -14.0548 0 0 -9.94642 PRESSURE: 1957600 -10245.6 -395.414 219.947 -395.414 -11151.3 -280.773 217.418 -291.843 -13073.5 GPRESSURE: 1957600 1712.33 -103.51 41.6763 -268.301 1074.63 15.2504 165.382 111.95 -631.524 PRESSAVG: 1957600 944.636 -23.7762 138.663 -23.7762 275.652 32.7249 134.252 18.9846 -1237.2 GPRESSAVG: 1957600 948.883 -29.8145 139.95 -23.019 287.255 26.39 123.638 32.0985 -1242.2 ENERGY: 1957600 6301.1441 12328.5416 4988.7749 245.0334 -113774.1972 1397.0662 1.9513 0.0000 35126.2025 -53385.4832 307.7539 -88511.6857 -53199.3957 307.7255 -11490.1580 718.4795 453977.0132 -5.6382 -2.0213 SMD 1957700 -23.431 -4.32674 -13.9188 0 0 -19.4688 PRESSURE: 1957700 -12206.4 5.52446 70.3744 5.52446 -12420.5 -62.594 67.5401 -76.0762 -13908.4 GPRESSURE: 1957700 311.91 -154.247 34.5078 -71.2788 113.439 54.6778 256.705 79.877 -1521.71 PRESSAVG: 1957700 838.227 -48.9478 184.447 -48.9478 448.199 28.2113 185.241 17.4927 -1277.05 GPRESSAVG: 1957700 836.64 -50.0925 191.048 -42.5804 438.782 31.0277 174.036 6.7733 -1261.82 ENERGY: 1957700 6402.6470 12185.2259 5027.3644 249.6687 -113761.8484 1274.5317 1.8055 0.0000 35254.2775 -53366.3277 308.8761 -88620.6051 -53181.2500 308.5917 -12845.0995 -365.4534 454158.8238 3.1242 4.5358 SMD 1957800 -23.5104 -3.88759 -14.3038 0 -0 7.2115 PRESSURE: 1957800 -11313.5 -144.744 169.173 -144.744 -11768 -718.286 163.899 -731.006 -13262.3 GPRESSURE: 1957800 847.257 -105.442 -12.4049 -153.825 738.54 -390.474 165.401 -460.944 -932.923 PRESSAVG: 1957800 769.153 -40.4755 114.417 -40.4755 452.709 -9.11512 106.144 -21.7367 -1138.87 GPRESSAVG: 1957800 763.793 -39.4686 103.527 -48.2466 447.183 -11.5835 125.146 -27.1811 -1144.63 ENERGY: 1957800 6439.6003 12306.5455 4965.7454 255.0082 -113578.7809 1225.9440 1.9550 0.0000 35039.5308 -53344.4516 306.9946 -88383.9824 -53163.5346 308.8965 -12114.6191 217.6246 455113.7803 27.6644 22.1137 SMD 1957900 -23.0781 -3.53424 -14.3659 0 -0 11.4575 PRESSURE: 1957900 -11867.4 332.211 591.793 332.211 -12009.5 -337.11 598.348 -343.059 -13435.5 GPRESSURE: 1957900 831.513 374.987 336.349 150.269 466.994 -293.907 173.935 -25.0019 -1368.63 PRESSAVG: 1957900 846.692 17.3414 237.001 17.3414 443.55 37.847 237.657 29.3243 -1246.21 GPRESSAVG: 1957900 845.523 20.8287 231.334 13.683 442.481 41.0756 226.695 27.3925 -1254.57 ENERGY: 1957900 6402.2618 12277.6365 4947.6469 243.5006 -113678.3887 1123.9065 1.4285 0.0000 35293.1106 -53388.8973 309.2163 -88682.0078 -53197.6788 308.5256 -12437.4712 -23.3732 455133.7142 14.6775 11.1447 SMD 1958000 -22.4392 -3.62948 -14.8634 0 -0 45.9563 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1958000 -11398 212.441 364.245 212.441 -11733.8 18.91 374.02 17.5054 -13511.9 GPRESSURE: 1958000 588.737 195.012 297.824 113.778 384.15 12.9453 162.976 93.8713 -1457.24 PRESSAVG: 1958000 746.447 35.8015 87.6178 35.8015 459.013 -21.3339 97.9052 -26.6698 -1234.35 GPRESSAVG: 1958000 747.604 22.8593 97.2267 34.8259 451.855 -16.3413 101.614 -23.7573 -1234.66 TIMING: 1958000 CPU: 45574.2, 0.0232785/step Wall: 45574.2, 0.0232785/step, 26.1366 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1958000 6457.2180 12234.3849 4970.0745 278.8154 -113755.2040 1371.4688 1.2563 0.0000 35096.0742 -53345.9120 307.4900 -88441.9862 -53156.6199 308.1891 -12214.5524 -161.4520 455346.8071 -9.6300 -11.7321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1958000 WRITING COORDINATES TO DCD FILE AT STEP 1958000 WRITING COORDINATES TO RESTART FILE AT STEP 1958000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1958000 FINISHED WRITING RESTART VELOCITIES SMD 1958100 -22.6641 -3.50114 -14.5145 0 -0 21.6407 PRESSURE: 1958100 -10804.7 132.245 369.726 132.245 -11219.4 75.7464 366.228 71.8094 -13136.4 GPRESSURE: 1958100 1074.29 -91.0669 207.364 -123.119 673.176 -38.0353 47.8906 -96.0274 -983.739 PRESSAVG: 1958100 786.606 18.7066 110.311 18.7066 497.36 63.8008 113.335 62.0144 -1287.79 GPRESSAVG: 1958100 781.512 25.2321 105.692 19.3881 508.537 52.6816 108.254 66.186 -1278.83 ENERGY: 1958100 6479.8973 12072.0423 4939.7969 254.9150 -113543.1731 1231.9505 1.7546 0.0000 35156.4540 -53406.3625 308.0190 -88562.8166 -53219.8693 307.7009 -11720.1635 254.5752 455309.9347 -1.2745 3.7402 SMD 1958200 -22.8987 -3.74965 -14.1606 0 0 -3.01538 PRESSURE: 1958200 -11662.4 29.1161 86.9531 29.1161 -11849.6 274.149 80.7166 262.16 -13187.2 GPRESSURE: 1958200 583.382 -71.3085 70.598 71.9976 72.0445 29.7221 -64.5738 33.5497 -1260.16 PRESSAVG: 1958200 677.425 -18.0335 178.68 -18.0335 414.64 -9.90518 174.772 -16.9305 -1132.3 GPRESSAVG: 1958200 688.995 -11.3546 187.328 -17.8207 412.322 2.29471 175.253 -23.5267 -1127.91 ENERGY: 1958200 6486.3183 12297.5699 5017.4973 250.8203 -113668.8039 1112.2849 1.2586 0.0000 35161.6296 -53341.4251 308.0643 -88503.0547 -53155.1243 308.7529 -12233.0953 -201.5789 454536.4262 -13.4114 -8.8657 SMD 1958300 -23.2494 -4.24865 -14.1971 0 0 -0.550717 PRESSURE: 1958300 -11769 -6.02805 -186.145 -6.02805 -12091.3 57.9694 -196.027 48.631 -13288.7 GPRESSURE: 1958300 625.107 -153.482 -55.0317 146.77 192.046 -100.598 -331.554 -350.808 -1133.61 PRESSAVG: 1958300 664.248 -36.771 181.139 -36.771 516.653 -2.44234 172.182 -9.27201 -1112.46 GPRESSAVG: 1958300 669.068 -36.1679 180.662 -40.0625 526.603 -7.28072 169.689 -9.69531 -1119.13 ENERGY: 1958300 6382.4968 12257.2232 5000.3490 250.3055 -113421.8699 1112.3163 1.4792 0.0000 35135.8197 -53281.8801 307.8382 -88417.6998 -53093.0564 308.8762 -12383.0056 -105.4853 455515.2630 22.8152 25.5138 SMD 1958400 -23.7709 -4.83399 -14.1708 0 0 -2.44241 PRESSURE: 1958400 -11420.6 -198.936 57.0665 -198.936 -11863.1 27.199 41.2959 22.0509 -13173.3 GPRESSURE: 1958400 1016.71 -143.424 -41.83 -164.627 766.322 110.108 -46.1734 -237.473 -1043.32 PRESSAVG: 1958400 706.032 9.20529 87.2554 9.20528 411.14 -15.6693 74.4732 -22.7901 -1082.29 GPRESSAVG: 1958400 700.549 4.87879 88.1776 25.9705 410.056 -19.4436 65.3234 -20.1472 -1089.29 ENERGY: 1958400 6297.1225 12065.9692 5020.7556 237.8260 -113553.0479 1274.4837 2.4082 0.0000 35347.0734 -53307.4093 309.6891 -88654.4827 -53113.9596 307.5252 -12152.3386 246.5723 455063.7445 11.6282 7.1033 SMD 1958500 -23.3639 -4.66681 -14.1852 0 0 -1.51478 PRESSURE: 1958500 -11606.1 -223.165 -48.5073 -223.165 -12016.8 153.129 -54.7403 144.929 -13325.1 GPRESSURE: 1958500 821.635 -9.91394 126.345 -60.1652 221.833 14.5453 20.6943 65.1769 -1106.98 PRESSAVG: 1958500 673.291 42.8494 113.633 42.8494 347.357 62.0348 103.313 53.9598 -1092.63 GPRESSAVG: 1958500 668.348 41.1484 102.963 30.605 346.95 52.2205 113.392 54.4054 -1089.58 ENERGY: 1958500 6302.2879 12374.1947 5013.6660 273.3380 -113831.9183 1403.8017 2.0508 0.0000 35212.3940 -53250.1852 308.5091 -88462.5793 -53061.4053 309.6207 -12315.9947 -21.1697 455199.0806 -23.9929 -24.7596 SMD 1958600 -23.3507 -4.18003 -14.2822 0 -0 5.15532 PRESSURE: 1958600 -11446.1 174.284 170.78 174.284 -11664 16.1445 170.993 12.789 -13393.3 GPRESSURE: 1958600 950.243 200.993 372.071 274.304 567.621 88.5068 266.923 -62.877 -1120.81 PRESSAVG: 1958600 695.618 11.6506 104.696 11.6506 419.292 20.2454 99.0163 12.5472 -1145.73 GPRESSAVG: 1958600 695.28 9.87908 110.292 10.9671 409.504 25.9399 98.4755 13.2257 -1133.42 ENERGY: 1958600 6444.4137 12211.4467 5004.2521 260.1968 -113627.3889 1367.7985 1.8142 0.0000 35158.9452 -53178.5217 308.0408 -88337.4670 -52997.0544 309.1522 -12167.7852 132.3502 455267.2610 -10.2736 -9.5460 SMD 1958700 -23.0381 -4.13909 -14.607 0 -0 27.6503 PRESSURE: 1958700 -12170.4 -144.442 -58.8114 -144.442 -12137 -33.3804 -60.3833 -20.2404 -13697.2 GPRESSURE: 1958700 31.9486 -63.2364 -78.1399 -140.701 49.7191 260.532 -85.6651 23.1031 -1755.93 PRESSAVG: 1958700 655.636 84.7097 85.6805 84.7097 287.65 11.3652 88.7157 14.0427 -1041.74 GPRESSAVG: 1958700 659.579 83.0562 86.8706 81.1734 290.048 20.8369 78.2036 17.1914 -1057.43 ENERGY: 1958700 6469.2777 12442.2875 4957.4952 263.6864 -113119.6241 956.3613 2.6213 0.0000 34830.1305 -53197.7641 305.1599 -88027.8946 -53007.8235 308.3256 -12668.2076 -558.0881 457095.7289 -32.8169 -35.9345 SMD 1958800 -22.7052 -4.12308 -14.4031 0 -0 13.4138 PRESSURE: 1958800 -10991.7 -27.3953 448.611 -27.3953 -12085.7 -180.008 443.717 -161.54 -12810.5 GPRESSURE: 1958800 1221.34 -190.043 67.4899 -311.061 397.744 -152.792 87.8927 -203.106 -766.616 PRESSAVG: 1958800 672.478 96.004 168.177 96.004 278.586 64.0444 159.264 80.9695 -949.566 GPRESSAVG: 1958800 670.624 94.4691 163.814 106.697 284.931 64.0925 166.657 77.2635 -951.538 ENERGY: 1958800 6382.5672 12310.7508 5044.6284 248.3594 -113764.3009 1282.5146 1.9644 0.0000 35357.3750 -53136.1411 309.7793 -88493.5161 -52949.9441 309.1913 -11962.6307 284.1567 455358.3844 0.4995 1.3392 SMD 1958900 -22.6039 -3.76631 -14.5918 0 -0 26.4575 PRESSURE: 1958900 -11633.3 425.12 167.868 425.12 -11580.9 -119.001 154.141 -99.6873 -12439.3 GPRESSURE: 1958900 796.061 128.129 297.572 294.191 636.141 104.388 206.319 -97.0714 -486.56 PRESSAVG: 1958900 657.865 191.012 147.551 191.012 360.416 -55.1206 138.447 -34.2861 -1082.88 GPRESSAVG: 1958900 657.889 192.233 148.157 189.869 355.605 -57.093 141.323 -41.5202 -1073.39 ENERGY: 1958900 6341.8122 12357.2775 5041.6176 266.0381 -113715.0286 1402.2173 1.6981 0.0000 35224.2364 -53080.1314 308.6129 -88304.3678 -52891.8027 310.0695 -11884.5204 315.2139 455191.4532 -21.5328 -19.9655 SMD 1959000 -22.8394 -3.27871 -14.2456 0 -0 2.33325 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1959000 -10969 276.202 327.659 276.202 -11950.3 119.162 312.932 124.376 -12349.5 GPRESSURE: 1959000 970.264 124.992 221.172 368.939 357.087 370.998 420.952 39.4281 -578.118 PRESSAVG: 1959000 646.836 201.711 127.757 201.711 313.358 -70.6879 114.154 -59.0493 -1026.95 GPRESSAVG: 1959000 648.276 199.78 135.995 194.994 312.806 -74.2012 116.49 -54.9105 -1035.58 TIMING: 1959000 CPU: 45597.6, 0.0233312/step Wall: 45597.6, 0.0233312/step, 26.1893 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1959000 6497.6220 12267.6728 5024.6507 256.4464 -113433.3087 1264.6541 1.4329 0.0000 34971.2185 -53149.6112 306.3961 -88120.8298 -52964.0474 308.9892 -11756.2353 249.7442 455228.5951 -22.2518 -24.8325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1959000 WRITING COORDINATES TO DCD FILE AT STEP 1959000 WRITING COORDINATES TO RESTART FILE AT STEP 1959000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1959000 FINISHED WRITING RESTART VELOCITIES SMD 1959100 -22.8237 -3.27747 -14.1009 0 0 -7.78919 PRESSURE: 1959100 -11048.4 169.282 353.455 169.282 -12027.4 -6.31676 341.091 -8.73423 -13211.1 GPRESSURE: 1959100 823.053 122.827 196.05 -2.23166 208.243 199.007 110.662 1.90261 -1095.88 PRESSAVG: 1959100 769.235 142.783 228.686 142.783 277.372 80.1568 218.331 81.285 -1090.49 GPRESSAVG: 1959100 770.132 148.519 228.892 140.841 275.688 90.9719 215.767 76.7074 -1082.32 ENERGY: 1959100 6314.0103 12238.0870 4981.6263 240.2315 -113789.5132 1426.9042 0.5746 0.0000 35389.5299 -53198.5494 310.0611 -88588.0793 -53003.4042 309.0591 -12095.6333 -21.5277 455147.4504 -14.6289 -12.1672 SMD 1959200 -22.7483 -3.94279 -14.0088 0 0 -14.2576 PRESSURE: 1959200 -11124.2 200.383 198.011 200.383 -11225.2 -30.8802 199.467 -30.5497 -13185.9 GPRESSURE: 1959200 587.954 264.678 209.042 58.6764 760.893 -166.281 294.941 -41.563 -1096.06 PRESSAVG: 1959200 743.486 54.4594 133.459 54.4594 381.208 -11.2037 126.155 -12.8663 -1111.29 GPRESSAVG: 1959200 740.37 52.5673 126.551 60.4636 385.695 -16.5746 117.826 -14.6509 -1102.7 ENERGY: 1959200 6420.8781 12160.4935 4976.0462 239.2166 -113370.7038 1204.9185 0.5492 0.0000 35141.5787 -53227.0231 307.8887 -88368.6017 -53040.1844 308.9983 -11845.1175 84.2608 455623.6957 4.4666 7.7899 SMD 1959300 -22.8783 -4.63084 -14.0098 0 0 -14.2579 PRESSURE: 1959300 -11575.5 695.518 44.2455 695.518 -11675.3 -213.324 52.9345 -208.483 -13573.9 GPRESSURE: 1959300 814.192 314.513 -65.202 437.617 683.259 -317.947 -44.759 -35.8439 -1237.74 PRESSAVG: 1959300 786.691 134.625 157.726 134.625 340.897 -26.9309 163.709 -23.6652 -1155.43 GPRESSAVG: 1959300 794.172 133.242 163.036 126.334 345.009 -32.5775 167.044 -19.4014 -1161.14 ENERGY: 1959300 6471.2224 12160.0766 5018.4337 241.0575 -113523.3438 1220.4436 1.4095 0.0000 35191.3191 -53219.3813 308.3245 -88410.7004 -53039.0721 308.6794 -12274.8845 86.5706 455072.5799 -9.2816 -7.3200 SMD 1959400 -23.0275 -5.12422 -14.0479 0 0 -11.6778 PRESSURE: 1959400 -11787.5 68.5259 40.8929 68.5259 -11999 223.202 48.9777 214.966 -14085.8 GPRESSURE: 1959400 678.446 -87.0428 -93.8324 -340.827 137.199 25.6597 133.483 266.663 -1899.72 PRESSAVG: 1959400 775.121 127.855 255.872 127.855 413.686 113.649 260.481 108.96 -1240.87 GPRESSAVG: 1959400 769.044 128.418 252.515 131.758 404.456 118.84 267.153 116.932 -1247.7 ENERGY: 1959400 6409.5509 12302.2473 5021.9559 228.5565 -113370.8100 1032.2481 1.1442 0.0000 35036.7072 -53338.3999 306.9698 -88375.1071 -53145.3569 308.6026 -12624.1128 -361.3587 456140.9229 -17.3556 -24.7335 SMD 1959500 -23.0769 -4.78396 -14.2115 0 0 -0.383022 PRESSURE: 1959500 -11942.7 488.92 364.982 488.92 -12013.2 -80.3322 379.691 -93.3896 -13567.9 GPRESSURE: 1959500 381.175 246.385 249.715 70.95 293.623 -1.2196 270.234 -178.214 -1429.46 PRESSAVG: 1959500 776.512 190.756 261.428 190.756 386.957 113.349 268.886 101.563 -1126.41 GPRESSAVG: 1959500 782.41 188.605 260.097 194.966 389.303 103.929 264.709 93.9775 -1126.39 ENERGY: 1959500 6445.2301 12144.3681 5028.4621 244.6362 -113446.4191 1047.7288 1.0613 0.0000 35172.8418 -53362.0906 308.1626 -88534.9325 -53175.5311 308.1407 -12507.9058 -251.5545 455632.1938 12.3538 15.1093 SMD 1959600 -22.9282 -4.49481 -13.708 0 0 -35.4317 PRESSURE: 1959600 -11915.2 310.666 527.129 310.666 -12342.5 -68.6849 539.993 -83.5016 -12856.5 GPRESSURE: 1959600 634.155 100.539 327.583 355.541 146.767 -234.512 456.35 87.4405 -594.799 PRESSAVG: 1959600 683.71 209.954 275.136 209.954 352.11 -59.1457 283.133 -72.5306 -1083.08 GPRESSAVG: 1959600 670.562 206.12 276.977 207.927 358.435 -52.7197 280.712 -70.2516 -1077.06 ENERGY: 1959600 6474.7037 12100.4684 5071.5515 231.1859 -113667.9085 1149.9576 1.2298 0.0000 35229.4046 -53409.4071 308.6581 -88638.8116 -53220.3913 308.3492 -12371.4214 62.0409 454224.4970 -15.7539 -16.0205 SMD 1959700 -23.2422 -4.56902 -13.8968 0 0 -22.3892 PRESSURE: 1959700 -11146.8 304.053 183.175 304.053 -11185.9 -198.415 202.299 -210.083 -12823.3 GPRESSURE: 1959700 1058.21 71.333 223.477 288.773 601.693 -24.3982 206.204 -153.511 -542.975 PRESSAVG: 1959700 769.15 119.476 324.113 119.476 405.369 -103.476 341.481 -114.143 -1148.82 GPRESSAVG: 1959700 774.276 135.801 323.038 121.472 386.784 -105.57 349.847 -119.796 -1154.56 ENERGY: 1959700 6434.0185 12103.3009 5058.1556 236.0463 -113950.2969 1553.9198 1.5914 0.0000 35228.0572 -53335.2071 308.6463 -88563.2643 -53147.0321 308.7386 -11718.6441 372.3095 454505.2116 8.5654 2.1669 SMD 1959800 -23.1764 -4.72493 -13.6142 0 0 -42.0892 PRESSURE: 1959800 -11596.1 -12.572 172.429 -12.572 -11728.6 36.7901 185.143 27.6223 -12812 GPRESSURE: 1959800 341.402 42.4995 221.966 -129.854 59.638 227.066 54.7639 120.523 -1106.21 PRESSAVG: 1959800 723.857 114.201 309.057 114.201 422.174 -34.9746 328.6 -40.0955 -1061.47 GPRESSAVG: 1959800 726.994 105.506 303.121 117.304 430.268 -30.0761 324.147 -37.4361 -1059.61 ENERGY: 1959800 6279.0703 12246.3526 5062.3077 255.0370 -113417.9029 864.8645 0.9280 0.0000 35343.4464 -53365.8965 309.6573 -88709.3429 -53171.0836 308.4321 -12045.5866 -235.0567 456085.1696 28.1874 32.5497 SMD 1959900 -22.4411 -4.16708 -13.8853 0 0 -23.3267 PRESSURE: 1959900 -12100.6 -151.561 197.297 -151.561 -11823.5 108.882 200.765 98.7635 -13081 GPRESSURE: 1959900 176.977 -100.633 239.304 -65.6426 210.435 29.9563 283.915 68.2113 -1233.24 PRESSAVG: 1959900 572.23 21.2497 241.444 21.2497 392.022 11.9927 248.571 4.63258 -1070.99 GPRESSAVG: 1959900 582.206 25.9968 247.107 23.9536 399.928 18.9288 243.144 7.3803 -1072.68 ENERGY: 1959900 6354.0256 12166.1579 5033.1081 238.0394 -113484.0671 1156.8728 0.5996 0.0000 35190.6198 -53344.6438 308.3183 -88535.2636 -53149.4646 308.9855 -12334.9990 -281.9411 455039.9249 -35.5783 -30.1829 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1960000 -22.5342 -3.80671 -13.7446 0 0 -33.1673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1960000 -11642.3 200.404 404.861 200.404 -11669.2 97.0861 404.88 87.8731 -12687.7 GPRESSURE: 1960000 655.364 234.889 240.833 -58.9332 450.566 105.759 348.497 93.6036 -813.476 PRESSAVG: 1960000 673.865 114.189 224.116 114.189 454.602 78.1748 222.628 66.8451 -1105.66 GPRESSAVG: 1960000 662.682 96.6332 225.815 109.344 460.036 64.1566 223.897 68.806 -1100.15 TIMING: 1960000 CPU: 45620.8, 0.0232175/step Wall: 45620.8, 0.0232175/step, 26.0552 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960000 6361.3300 12240.6837 5050.9402 251.4998 -113426.4720 1065.2435 0.3305 0.0000 35153.9536 -53302.4907 307.9971 -88456.4444 -53115.3750 308.7152 -11999.7331 97.4847 455573.9436 7.6013 7.5222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1960000 WRITING COORDINATES TO DCD FILE AT STEP 1960000 WRITING COORDINATES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART VELOCITIES SMD 1960100 -23.2357 -3.79384 -13.7254 0 0 -34.5698 PRESSURE: 1960100 -12198.2 65.6524 734.048 65.6524 -12046.3 40.8039 728.713 35.4313 -13240.3 GPRESSURE: 1960100 708.589 166.172 555.102 77.8033 153.561 -63.4012 202.845 -51.8976 -1076.55 PRESSAVG: 1960100 651.363 97.4973 303.11 97.4973 389.713 87.2562 300.632 80.5299 -1031.27 GPRESSAVG: 1960100 653.672 116.783 296.062 96.1227 386.344 90.552 309.698 71.9586 -1032.75 ENERGY: 1960100 6375.6239 12227.4046 5094.2352 245.2338 -113657.0797 1083.2206 0.4845 0.0000 35270.0441 -53360.8331 309.0142 -88630.8772 -53167.0036 308.3740 -12494.9200 -71.4669 454899.7760 3.2701 2.4233 SMD 1960200 -23.4122 -4.00983 -13.7766 0 0 -31.0878 PRESSURE: 1960200 -11490.7 291.44 961.569 291.44 -11571.3 471.23 953.874 464.885 -13380.2 GPRESSURE: 1960200 1219.58 190.144 626.401 426.896 743.89 356.621 438.347 164.944 -1017.58 PRESSAVG: 1960200 734.121 86.9194 347.213 86.9194 313.383 133.766 342.854 128.414 -1058.74 GPRESSAVG: 1960200 737.645 81.9475 353.236 90.1969 306.048 129.455 325.489 125.074 -1056.99 ENERGY: 1960200 6418.6525 12180.9419 5092.0692 229.3954 -113706.7387 1206.9001 0.7881 0.0000 35120.6770 -53457.3148 307.7055 -88577.9917 -53270.8450 308.3017 -12147.4012 315.2976 454771.7206 -3.7466 -4.4334 LDB: ============= START OF LOAD BALANCING ============== 45669.8 LDB: ============== END OF LOAD BALANCING =============== 45669.8 SMD 1960300 -23.6261 -4.57009 -13.8593 0 0 -25.409 PRESSURE: 1960300 -11749.6 379.37 536.944 379.37 -12356 267.082 525.469 257.11 -13142.9 GPRESSURE: 1960300 577.495 407.545 418.819 202.816 -36.3027 243.647 318.119 142.679 -1182.07 PRESSAVG: 1960300 648.974 97.0391 258.287 97.0391 207.385 163.037 248.779 153.875 -905.469 GPRESSAVG: 1960300 639.164 86.2793 260.893 92.9823 207.305 162.711 254.158 171.474 -910.845 ENERGY: 1960300 6435.3998 12323.4152 5062.5158 263.0369 -113446.4277 889.2404 0.9076 0.0000 34944.7239 -53527.1880 306.1639 -88471.9119 -53343.7566 307.7823 -12416.1643 -213.6250 455294.8819 -16.3698 -21.4589 LDB: ============= START OF LOAD BALANCING ============== 45672.2 LDB: TIME 45672.2 LOAD: AVG 1.54181 MAX 1.59426 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25842 LDB: TIME 45672.2 LOAD: AVG 1.54181 MAX 1.59426 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25842 LDB: ============== END OF LOAD BALANCING =============== 45672.2 SMD 1960400 -23.6006 -4.80108 -13.6271 0 0 -41.6135 PRESSURE: 1960400 -11346.4 641.488 396.457 641.488 -11682.4 319.194 383.312 306.586 -13344.6 GPRESSURE: 1960400 822.366 392.602 219.922 332.441 727.112 178.682 171.367 -24.2337 -1196.5 PRESSAVG: 1960400 637.336 117.603 208.682 117.603 417.275 64.2978 195.807 49.418 -1023.6 GPRESSAVG: 1960400 639.763 120.088 215.847 115.258 411.039 77.2123 205.394 40.5494 -1020.93 ENERGY: 1960400 6432.2778 12405.7417 5054.1984 240.1431 -114043.6931 1519.9924 1.1603 0.0000 34900.0544 -53490.1249 305.7726 -88390.1793 -53308.0615 307.7588 -12124.4578 117.6597 453358.8339 10.3354 9.9575 SMD 1960500 -23.0985 -4.47645 -13.9185 0 0 -21.4331 PRESSURE: 1960500 -12015.2 385.274 378.163 385.274 -11547 136.784 351.25 118.011 -12392.6 GPRESSURE: 1960500 79.5715 243.262 186.398 287.549 433.279 16.8573 109.486 -180.189 -571.217 PRESSAVG: 1960500 570.2 189.744 215.038 189.744 347.288 230.508 195.316 215.273 -958.335 GPRESSAVG: 1960500 576.198 184.747 205.01 192.086 355.399 230.607 198.205 217.649 -958.205 ENERGY: 1960500 6366.4783 12367.6870 5017.3278 254.2768 -113555.5614 1084.6233 3.4363 0.0000 35063.7074 -53398.0245 307.2064 -88461.7320 -53206.4848 308.1599 -11984.9470 -19.4555 454410.3621 -13.6159 -8.8692 SMD 1960600 -23.0497 -4.4595 -13.9414 0 0 -19.9097 PRESSURE: 1960600 -11722.7 146.524 -120.391 146.524 -11359.9 165.143 -148.742 144.722 -12971.2 GPRESSURE: 1960600 647.382 -69.1083 -179.376 -77.7255 463.799 176.256 -22.7971 78.418 -1197.79 PRESSAVG: 1960600 532.2 86.4253 55.1715 86.4253 386.926 119.381 27.5095 98.7324 -896.607 GPRESSAVG: 1960600 537.731 88.6243 62.0736 86.0314 387.68 116.385 18.1497 98.1726 -904.695 ENERGY: 1960600 6442.7181 12322.2090 5039.0639 231.7006 -113814.0254 1289.3429 4.1869 0.0000 35137.0266 -53347.7773 307.8488 -88484.8039 -53164.7867 308.4434 -12017.9228 -28.8687 454321.8758 7.5062 6.9053 SMD 1960700 -22.9768 -4.60077 -13.5022 0 0 -50.4986 PRESSURE: 1960700 -11858.7 -35.2703 179.194 -35.2703 -11937.2 195.805 155.085 185.003 -13041 GPRESSURE: 1960700 488.083 -98.8242 266.486 -131.793 432.9 151.782 216.764 -34.163 -852.35 PRESSAVG: 1960700 541.14 5.79308 106.825 5.79308 339.633 154.7 78.7834 139.812 -928.642 GPRESSAVG: 1960700 543.781 24.3944 108.999 0.47085 345.807 157.446 84.0748 139.874 -921.844 ENERGY: 1960700 6467.4768 12209.3905 5056.7171 245.4589 -113533.1814 1228.4122 2.9910 0.0000 35015.0906 -53307.6444 306.7804 -88322.7350 -53119.1188 308.8381 -12278.9526 22.8777 454630.5677 -15.9563 -10.7521 SMD 1960800 -23.5344 -4.90473 -13.5346 0 0 -48.3162 PRESSURE: 1960800 -11910 -90.8409 29.4582 -90.8409 -11368 285.764 13.8161 278.044 -13485.3 GPRESSURE: 1960800 376.705 263.582 107.196 85.5479 648.467 221.165 257.208 67.8342 -1207.89 PRESSAVG: 1960800 577.916 59.6781 101.053 59.6781 321.519 179.605 77.7138 170.869 -913.964 GPRESSAVG: 1960800 568.445 49.2044 98.73 75.5636 321.491 172.435 73.9048 167.927 -909.168 ENERGY: 1960800 6402.6506 12332.6980 5008.3819 252.2681 -113538.3283 1151.6002 0.8545 0.0000 35178.3987 -53211.4763 308.2113 -88389.8750 -53028.9151 308.0277 -12254.4211 -60.9051 454752.2035 -4.8432 -6.4107 SMD 1960900 -23.6549 -4.85274 -14.1129 0 0 -8.20241 PRESSURE: 1960900 -11686.8 -400.074 498.985 -400.074 -11790.4 -398.089 487.067 -411.518 -13274.8 GPRESSURE: 1960900 680.251 -188.752 298.293 -394.841 576.605 -176.772 379.038 -309.994 -993.217 PRESSAVG: 1960900 549.051 -60.4736 125.432 -60.4736 306.458 61.3571 115.036 50.9084 -879.318 GPRESSAVG: 1960900 555.669 -56.2292 114.015 -60.9551 297.381 66.0821 121.764 60.4908 -884.301 ENERGY: 1960900 6495.9665 12427.6578 5041.0586 273.6936 -113768.4427 1330.9757 1.0205 0.0000 34960.8380 -53237.2321 306.3051 -88198.0700 -53053.8902 308.5049 -12250.6442 87.8795 454982.9298 -7.9364 -10.4172 SMD 1961000 -23.6252 -4.35564 -13.7962 0 0 -30.2782 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1961000 -12464.4 -95.3443 11.7227 -95.3443 -12592.4 -100.617 0.210345 -116.667 -12765.5 GPRESSURE: 1961000 118.083 -27.1757 -81.2875 -183.839 -61.6076 25.3232 56.4235 -157.656 -869.832 PRESSAVG: 1961000 576.859 42.6089 71.6025 42.6089 330.377 48.891 61.5507 35.7164 -833.739 GPRESSAVG: 1961000 569.964 31.6378 68.9043 38.0703 339.394 50.9045 63.2371 34.1161 -837.929 TIMING: 1961000 CPU: 45644, 0.0232253/step Wall: 45644, 0.0232253/step, 26.0575 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1961000 6505.2822 12234.7251 5062.8436 244.6193 -113721.7023 1177.4943 1.4510 0.0000 35378.4969 -53116.7898 309.9644 -88495.2867 -52928.2383 309.4286 -12607.4144 -271.1188 455149.3635 24.4992 23.8099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1961000 WRITING COORDINATES TO DCD FILE AT STEP 1961000 WRITING COORDINATES TO RESTART FILE AT STEP 1961000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1961000 FINISHED WRITING RESTART VELOCITIES SMD 1961100 -23.3754 -4.11707 -13.7689 0 0 -32.242 PRESSURE: 1961100 -12072.9 312.635 176.932 312.635 -12275.3 36.3183 168.273 23.7458 -13051.7 GPRESSURE: 1961100 257.473 148.964 201.847 214.822 185.892 -174.538 210.109 -198.348 -1093.15 PRESSAVG: 1961100 585.916 70.1053 227.282 70.1053 308.388 -0.649892 221.363 -13.2706 -770.943 GPRESSAVG: 1961100 590.675 68.1395 238.883 57.4482 306.629 -0.309352 213.61 -20.8965 -775.386 ENERGY: 1961100 6487.7816 12411.5791 5054.1027 249.3841 -113691.6376 1106.5351 2.2776 0.0000 35211.0735 -53168.9038 308.4975 -88379.9773 -52979.8190 310.0613 -12466.6381 -216.5942 455299.8715 41.1202 40.6393 SMD 1961200 -22.9027 -4.12523 -14.1441 0 0 -6.24325 PRESSURE: 1961200 -11856.6 -258.307 80.6881 -258.307 -12391.6 123.056 68.9898 114.07 -13110.4 GPRESSURE: 1961200 554.932 -264.937 2.76683 -109.182 217.64 166.006 53.0186 -78.0864 -831.861 PRESSAVG: 1961200 572.401 47.8793 149.247 47.8793 308.566 37.6035 140.743 29.3117 -910.196 GPRESSAVG: 1961200 559.582 55.714 145.802 66.4718 314.563 35.1406 133.526 35.8305 -906.066 ENERGY: 1961200 6514.1833 12210.6383 5061.9240 252.9509 -113653.1178 1139.5268 1.4476 0.0000 35269.7106 -53202.7362 309.0113 -88472.4469 -53028.1789 309.7855 -12452.8719 -19.7633 455113.4164 -9.7429 -10.6403 SMD 1961300 -23.1315 -4.4007 -14.0281 0 0 -14.373 PRESSURE: 1961300 -11752.5 -155.462 350.622 -155.462 -12061.5 -227.175 335.667 -228.64 -13263.9 GPRESSURE: 1961300 579.651 77.6227 237.282 -109.953 380.39 117.677 162.55 -69.5979 -1188.3 PRESSAVG: 1961300 625.793 -76.9927 164.703 -76.9927 298.345 14.5429 153.17 13.1737 -963.244 GPRESSAVG: 1961300 630.666 -70.8922 164.107 -87.0719 288.36 2.8272 158.57 16.8027 -955.062 ENERGY: 1961300 6407.5857 12331.6121 5035.1939 241.7387 -113189.0567 857.6976 0.5716 0.0000 35126.0269 -53188.6301 307.7524 -88314.6570 -53001.7374 308.7495 -12359.3089 -76.0875 455378.3559 -13.0356 -12.0120 SMD 1961400 -23.7424 -4.76395 -14.0524 0 0 -12.7537 PRESSURE: 1961400 -11281.5 12.2483 230.682 12.2483 -12216 -215.447 211.408 -222.428 -13556.7 GPRESSURE: 1961400 689.764 -30.1614 25.3514 130.43 313.819 -98.0707 96.7951 -202.66 -1338.57 PRESSAVG: 1961400 726.238 -27.8042 281.72 -27.8042 303.263 -35.7725 264.572 -40.288 -1029.33 GPRESSAVG: 1961400 726.849 -37.957 282.348 -29.31 301.899 -26.812 268.709 -39.1092 -1032.04 ENERGY: 1961400 6499.3985 12268.4597 4961.0237 259.6065 -113774.6608 1164.6040 1.2313 0.0000 35391.6316 -53228.7055 310.0795 -88620.3371 -53042.1572 309.0450 -12351.3913 -111.6617 454476.9789 0.0581 -1.0975 SMD 1961500 -24.7269 -5.00915 -14.4505 0 -0 14.8356 PRESSURE: 1961500 -11797.6 451.181 25.4515 451.181 -12519.8 73.2318 32.514 67.821 -14040.8 GPRESSURE: 1961500 484.719 254.835 -93.9362 234.652 -109.736 82.0721 109.299 18.8652 -1687.23 PRESSAVG: 1961500 798.454 57.3094 170.684 57.3094 342.983 -52.3269 158.73 -55.7425 -1053.52 GPRESSAVG: 1961500 794.759 53.8457 164.69 56.121 341.929 -53.7698 165.431 -62.4704 -1045.11 ENERGY: 1961500 6484.0307 12240.6445 5063.0295 248.8377 -113719.0886 1211.4767 0.3149 0.0000 35299.2902 -53171.4646 309.2704 -88470.7548 -52981.6893 310.0890 -12786.0531 -437.4145 455934.2486 29.3051 30.5265 SMD 1961600 -24.696 -4.89896 -14.8111 0 -0 39.8172 PRESSURE: 1961600 -10709.7 70.9445 299.433 70.9445 -11997.9 -29.0162 315.014 -36.361 -13029.3 GPRESSURE: 1961600 1026.6 -24.7314 217.623 92.3464 280.422 17.8328 113.219 -169.399 -842.294 PRESSAVG: 1961600 703.898 23.1351 167.537 23.1351 451.062 68.6237 171.93 64.7692 -1042.89 GPRESSAVG: 1961600 704.618 29.7682 167.156 32.7884 453.689 74.1047 165.924 72.14 -1055.22 ENERGY: 1961600 6470.0687 12082.8135 5047.6737 258.1955 -113891.3442 1492.9804 0.3365 0.0000 35320.3813 -53218.8947 309.4552 -88539.2760 -53032.3073 309.3476 -11912.3072 154.9106 455401.6550 37.3558 34.3639 SMD 1961700 -23.9845 -4.51987 -14.8726 0 -0 44.0209 PRESSURE: 1961700 -10981.6 254.788 164.843 254.788 -11423.6 -179.632 152.165 -186.65 -13284.5 GPRESSURE: 1961700 810.297 -195.592 193.722 125.353 383.226 -156.966 314.409 -71.6724 -1123.36 PRESSAVG: 1961700 801.283 119.228 212.437 119.228 433.208 -116.763 208.601 -118.001 -1181.32 GPRESSAVG: 1961700 798.789 124.984 219.57 115.912 425.982 -117.352 198.809 -123.403 -1172.22 ENERGY: 1961700 6409.9434 12286.2696 5083.4484 256.9614 -113667.8284 1320.7633 0.8811 0.0000 35096.6199 -53212.9414 307.4948 -88309.5613 -53027.0267 309.5436 -11896.5549 23.3875 454344.9032 17.7226 17.5188 SMD 1961800 -23.3548 -3.99593 -14.7059 0 -0 32.3691 PRESSURE: 1961800 -11628.5 334.67 -14.576 334.67 -11966.1 -199.465 -23.6409 -208.786 -13563.9 GPRESSURE: 1961800 469.163 181.7 8.60067 160.621 210.204 -89.2758 38.3003 -92.5437 -1246.5 PRESSAVG: 1961800 764.816 91.9119 95.1487 91.9119 425.036 -127.865 84.7132 -134.212 -1202.15 GPRESSAVG: 1961800 775.056 89.3808 85.1839 82.5603 431.426 -121.8 95.5584 -135.844 -1200.96 ENERGY: 1961800 6502.5636 12388.5203 5052.8218 245.5587 -113972.6538 1428.5129 1.2238 0.0000 35193.2696 -53160.1831 308.3415 -88353.4527 -52982.7707 309.8448 -12386.1812 -189.0449 454703.7342 -4.0993 1.8408 SMD 1961900 -22.7759 -3.16859 -14.4542 0 -0 14.8112 PRESSURE: 1961900 -11471.4 -119.937 -70.0236 -119.937 -11825.6 -517.481 -87.1108 -531.577 -13065.4 GPRESSURE: 1961900 1075.12 -25.3966 -98.4364 -174.182 776.631 -305.857 52.8772 -287.058 -854.591 PRESSAVG: 1961900 773.383 85.1996 145.839 85.1996 365.487 -14.1622 132.705 -24.6309 -1140.9 GPRESSAVG: 1961900 774.411 74.4034 147.371 98.2938 377.951 -21.5925 129.769 -22.2102 -1144.68 ENERGY: 1961900 6438.4961 12276.8331 5102.5590 241.8561 -113911.7345 1415.0939 2.1182 0.0000 35319.5518 -53115.2263 309.4479 -88434.7781 -52929.7392 309.6991 -12120.8038 332.3874 453994.5230 -0.6754 2.5597 SMD 1962000 -22.8163 -2.80594 -14.1525 0 0 -6.21994 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1962000 -11866.3 -31.9022 175.344 -31.9022 -12121.6 136.898 153.914 124.466 -13373 GPRESSURE: 1962000 601.041 199.091 -21.1226 127.46 467.721 206.669 220.672 155.688 -1001.8 PRESSAVG: 1962000 764.33 49.9876 158.319 49.9876 247.935 41.2013 144.801 27.2177 -1117.67 GPRESSAVG: 1962000 761.388 52.154 167.704 41.9942 233.14 34.2653 146.034 27.9978 -1115.69 TIMING: 1962000 CPU: 45667.3, 0.0233127/step Wall: 45667.3, 0.0233127/step, 26.1491 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1962000 6365.9755 12304.0213 5097.8513 254.0071 -113733.6636 1191.4422 2.4351 0.0000 35418.3605 -53099.5708 310.3136 -88517.9313 -52914.2480 310.7314 -12453.5992 22.3216 454197.5686 -35.1362 -40.3887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1962000 WRITING COORDINATES TO DCD FILE AT STEP 1962000 WRITING COORDINATES TO RESTART FILE AT STEP 1962000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1962000 FINISHED WRITING RESTART VELOCITIES SMD 1962100 -23.2219 -3.02036 -13.8833 0 0 -24.9938 PRESSURE: 1962100 -11732 518.227 421.027 518.227 -12138.2 178.285 397.987 169.504 -12785 GPRESSURE: 1962100 763.815 215.149 346.523 192.005 468.706 81.1483 430.859 121.366 -421.943 PRESSAVG: 1962100 735.615 60.6559 159.974 60.6559 355.356 -8.95082 139.005 -16.7456 -1036.15 GPRESSAVG: 1962100 737.331 66.091 156.759 65.4416 349.449 -17.3689 133.434 -20.4428 -1037.24 ENERGY: 1962100 6454.7233 12378.6234 5075.8773 258.8895 -114226.2393 1683.5090 1.7684 0.0000 35372.2738 -53000.5744 309.9099 -88372.8483 -52821.5984 309.9587 -12218.4284 270.1926 453783.7003 18.2736 16.5118 SMD 1962200 -23.0183 -3.47163 -14.0269 0 0 -15.083 PRESSURE: 1962200 -11243.5 -326.666 463.16 -326.666 -11782.7 578.649 447.299 567.941 -13221.9 GPRESSURE: 1962200 658.237 -170.129 279.384 -204.439 132.637 471.422 330.112 288.121 -1170.23 PRESSAVG: 1962200 795.212 111.281 226.111 111.281 177.764 49.5429 207.832 38.0145 -1033.87 GPRESSAVG: 1962200 793.778 108.556 225.043 104.287 177.49 53.7122 219.76 35.2311 -1030.02 ENERGY: 1962200 6431.2486 12474.3843 5049.5786 253.4942 -113596.8774 1231.7797 0.8559 0.0000 35108.8146 -53046.7215 307.6016 -88155.5361 -52862.5338 309.9849 -12082.6588 -126.4507 455985.6431 -20.2995 -19.5840 SMD 1962300 -23.2393 -3.77068 -14.0175 0 0 -15.809 PRESSURE: 1962300 -11229.1 -210.914 -99.8678 -210.914 -11807.9 5.50452 -117.394 -3.7365 -13235.1 GPRESSURE: 1962300 957.217 -176.302 47.0461 29.6775 345.824 -13.7904 43.3284 115.959 -1140 PRESSAVG: 1962300 793.525 -46.8821 213.572 -46.8821 248.853 91.1228 196.571 80.1695 -1010.63 GPRESSAVG: 1962300 795.87 -40.8938 215.503 -48.6184 258.926 96.6733 187.542 83.863 -1018.31 ENERGY: 1962300 6332.1398 12305.4243 5093.6009 251.2089 -113412.0733 1136.3853 1.5473 0.0000 35285.1595 -53006.6073 309.1466 -88291.7668 -52812.2346 309.0997 -12090.7206 54.3459 456229.9634 10.5836 12.1633 SMD 1962400 -23.3988 -4.125 -13.6899 0 0 -38.6366 PRESSURE: 1962400 -11421.3 -65.4819 -500.276 -65.4819 -11782.8 -201.606 -513.353 -213.403 -13152.8 GPRESSURE: 1962400 981.956 -5.77152 -271.413 -145.788 563.683 -103.622 -176.648 -408.409 -1121.37 PRESSAVG: 1962400 861.338 -22.7738 148.772 -22.7738 251.342 64.9667 136.57 53.1364 -1181.01 GPRESSAVG: 1962400 857.459 -19.7036 143.849 -27.338 257.056 66.5939 150.107 60.9355 -1175.06 ENERGY: 1962400 6367.6848 12348.0039 5133.1984 257.0565 -113659.7046 1271.8454 1.7134 0.0000 35180.7072 -53099.4949 308.2315 -88280.2021 -52912.2190 308.5360 -12118.9801 141.4237 455189.8336 -22.7764 -20.1823 SMD 1962500 -23.5662 -3.59623 -13.8214 0 0 -29.5673 PRESSURE: 1962500 -11927.6 -297.707 370.217 -297.707 -12454.8 74.0588 371.167 75.1744 -13321.3 GPRESSURE: 1962500 650.987 -281.981 272.276 -298.147 -126.39 8.32478 337.869 -103.417 -1527.82 PRESSAVG: 1962500 759.166 -117.059 181.56 -117.059 399.862 -29.211 175.948 -38.9416 -1160.82 GPRESSAVG: 1962500 765.768 -129.178 184.73 -98.7171 392.675 -29.5397 161.632 -43.6629 -1168.17 ENERGY: 1962500 6441.9763 12296.5762 5088.4352 257.2482 -113688.7839 1232.9484 0.3324 0.0000 35217.2194 -53154.0478 308.5514 -88371.2672 -52968.3380 309.6469 -12567.8944 -334.4086 456043.1221 -0.5969 -3.2418 SMD 1962600 -23.6644 -3.55064 -14.0401 0 0 -14.4477 PRESSURE: 1962600 -12118.4 -42.4977 -17.2387 -42.4977 -12287.3 210.251 -27.8219 209.242 -13358.9 GPRESSURE: 1962600 386.906 -44.6911 1.52999 62.2498 260.128 102.45 61.8 -27.487 -1216.83 PRESSAVG: 1962600 745.202 -57.3007 150.495 -57.3007 340.753 81.7003 146.19 80.9513 -1121.26 GPRESSAVG: 1962600 743.519 -49.6314 152.164 -63.4531 343.416 81.0893 141.285 64.1493 -1124.28 ENERGY: 1962600 6497.3537 12312.4371 5078.1608 245.2069 -113658.5553 1177.4957 1.3911 0.0000 35226.1969 -53120.3132 308.6300 -88346.5101 -52929.4543 309.0269 -12588.2102 -189.9310 455976.5426 -11.7681 -12.4494 SMD 1962700 -23.6265 -3.4762 -14.2794 0 -0 2.11172 PRESSURE: 1962700 -11727.3 420.908 75.3229 420.908 -12146.5 3.6563 60.0445 2.3 -13405.4 GPRESSURE: 1962700 725.909 94.1303 34.0155 110.786 257.747 -116.752 -2.86882 -215.114 -1180.7 PRESSAVG: 1962700 716.05 -42.4261 47.1573 -42.4261 357.916 -4.19982 35.103 -4.42561 -1126.19 GPRESSAVG: 1962700 713.019 -41.3397 50.6272 -46.4146 353.471 -10.8304 46.5331 1.93927 -1122.36 ENERGY: 1962700 6496.2436 12404.2952 5084.5284 243.4886 -113844.1884 1444.7976 0.8563 0.0000 35112.4075 -53057.5712 307.6331 -88169.9787 -52875.4591 309.1097 -12426.4023 -65.6810 456451.5671 -17.4066 -18.6227 SMD 1962800 -23.11 -3.46176 -14.5407 0 -0 20.1946 PRESSURE: 1962800 -11466.8 333.739 466.318 333.739 -12585.8 -246.958 443.482 -243.232 -13138.9 GPRESSURE: 1962800 632.624 -76.7556 171.181 66.0872 -259.768 -446.539 178.55 -425.369 -1161.27 PRESSAVG: 1962800 801.157 61.0256 185.811 61.0256 296.821 86.3281 166.243 86.495 -1100.86 GPRESSAVG: 1962800 789.199 56.2108 182.27 63.9293 296.591 77.1304 164.014 81.2548 -1101.67 ENERGY: 1962800 6450.4359 12462.0106 5046.0007 251.9051 -113627.9136 1163.0992 1.7705 0.0000 35299.5913 -52953.1004 309.2731 -88252.6916 -52765.6038 309.7594 -12397.1819 -262.8062 457039.3867 -0.9593 -5.2930 SMD 1962900 -22.9408 -3.07969 -15.1054 0 -0 59.3651 PRESSURE: 1962900 -11470.1 211.638 156.732 211.638 -11906.7 9.4672 143.393 2.77246 -13061.1 GPRESSURE: 1962900 679.401 272.998 -6.7842 89.7689 388.075 -191.253 109.427 -111.22 -1165.91 PRESSAVG: 1962900 690.861 50.3864 189.121 50.3864 348.983 -23.1336 167.063 -25.1274 -953.13 GPRESSAVG: 1962900 699.074 54.2737 192.885 45.9578 346.314 -10.9267 161.284 -17.0108 -952.809 ENERGY: 1962900 6414.2613 12266.4641 5022.1058 247.3075 -113365.0700 1134.9553 1.1438 0.0000 35300.9363 -52977.8960 309.2848 -88278.8323 -52789.7187 309.5131 -12145.9818 -32.8126 456822.6708 28.9045 30.8598 SMD 1963000 -22.6761 -3.04513 -15.3661 0 -0 77.4093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1963000 -11192.3 136.502 231.767 136.502 -11956.2 263.875 214.789 253.646 -12614.1 GPRESSURE: 1963000 1044.14 114.782 54.0253 126.097 351.632 219.079 203.496 -24.4836 -815.625 PRESSAVG: 1963000 762.585 -33.9493 159.447 -33.9493 349.725 -12.8729 146.098 -21.2046 -1129.19 GPRESSAVG: 1963000 763.689 -36.5181 149.484 -14.4588 350.509 -3.4405 162.327 -20.6089 -1128.57 TIMING: 1963000 CPU: 45690.7, 0.0233394/step Wall: 45690.7, 0.0233394/step, 26.1725 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1963000 6431.3517 12419.4648 4999.9937 246.4781 -113582.5768 1386.8453 2.4667 0.0000 35034.4543 -53061.5222 306.9501 -88095.9765 -52880.1880 308.8066 -11920.8477 193.3837 456793.2800 -5.6277 -4.7892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1963000 WRITING COORDINATES TO DCD FILE AT STEP 1963000 WRITING COORDINATES TO RESTART FILE AT STEP 1963000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1963000 FINISHED WRITING RESTART VELOCITIES SMD 1963100 -23.0583 -3.49843 -14.9999 0 -0 51.8964 PRESSURE: 1963100 -11098.3 -192.676 259.519 -192.676 -11996.5 22.2284 246.095 3.91401 -12847.2 GPRESSURE: 1963100 915.287 6.81148 94.3541 -116.727 385.44 74.0665 176.455 -62.2578 -946.09 PRESSAVG: 1963100 788.629 -11.9552 104.363 -11.9552 244.776 74.621 86.6098 58.5734 -985.788 GPRESSAVG: 1963100 790.361 -9.44061 116.752 -23.6197 245.971 61.8991 85.16 62.0076 -988.868 ENERGY: 1963100 6367.8955 12275.8042 5006.4028 252.6579 -113404.0087 1300.8230 2.3992 0.0000 35177.6551 -53020.3709 308.2047 -88198.0260 -52836.6045 308.7238 -11980.6853 118.2123 457321.7375 15.8723 15.8213 SMD 1963200 -23.3794 -3.16331 -14.5051 0 -0 17.4428 PRESSURE: 1963200 -12350.6 -257.723 -46.0624 -257.723 -12249.7 218.526 -57.6954 201.227 -13874.9 GPRESSURE: 1963200 63.6569 -61.1321 19.9977 -19.6585 205.986 295.048 -37.6792 109.045 -1604.94 PRESSAVG: 1963200 737.612 13.3361 166.294 13.3361 247.035 12.2747 153.366 -5.50741 -1086.23 GPRESSAVG: 1963200 737.671 6.05681 157.976 9.04116 250.133 11.8859 139.331 -1.10721 -1082.97 ENERGY: 1963200 6448.2720 12372.4037 5086.1067 269.6012 -113652.4683 1291.4662 3.5070 0.0000 35184.9974 -52996.1140 308.2691 -88181.1115 -52809.4337 309.3538 -12825.0869 -445.0986 456469.8522 -33.8625 -31.7217 SMD 1963300 -23.6398 -3.09223 -14.6479 0 -0 27.297 PRESSURE: 1963300 -11688 167.089 298.274 167.089 -11705.4 -4.59 290.996 -23.2345 -13026.3 GPRESSURE: 1963300 937.74 108.521 170.304 184.731 812.108 -47.188 115.195 51.3552 -991.823 PRESSAVG: 1963300 671.042 47.4302 88.5635 47.4302 381.664 114.06 79.6392 96.2561 -1010.51 GPRESSAVG: 1963300 664.086 53.406 86.7334 43.7489 388.789 119.73 86.6763 89.7539 -1014.53 ENERGY: 1963300 6390.6199 12305.7553 5039.1741 262.9370 -113845.2114 1348.0659 2.7943 0.0000 35466.2714 -53029.5936 310.7334 -88495.8649 -52837.9833 309.6997 -12139.9178 252.6746 455507.0692 14.0662 12.7813 SMD 1963400 -23.334 -2.77429 -14.896 0 -0 44.4646 PRESSURE: 1963400 -11568.5 87.3107 550.404 87.3107 -12479.4 148.394 549.339 134.027 -13731.1 GPRESSURE: 1963400 572.938 -53.3101 250.361 31.7007 21.4726 -134.132 303.344 -0.73187 -1667.68 PRESSAVG: 1963400 651.826 22.7186 161.484 22.7186 373.697 15.8557 152.897 -3.47149 -949.392 GPRESSAVG: 1963400 646.242 14.5932 169.861 24.8803 361.186 6.38889 144.297 1.92866 -947.571 ENERGY: 1963400 6431.4154 12296.3945 5051.8727 257.7823 -113704.6981 1169.4419 1.7876 0.0000 35423.1315 -53072.8722 310.3554 -88496.0038 -52884.3759 310.1869 -12593.0132 -357.7550 456132.3958 25.3772 19.9521 SMD 1963500 -22.7095 -2.5851 -15.2075 0 -0 66.043 PRESSURE: 1963500 -11345.6 -234.676 394.933 -234.676 -11151.5 -2.03106 395.863 -26.0929 -12469.6 GPRESSURE: 1963500 758.189 76.7372 278.978 -299.278 1179.42 -181.416 274.617 -184.549 -434.063 PRESSAVG: 1963500 630.442 -21.7153 215.593 -21.7153 349.979 91.5764 215.807 75.3746 -1048.59 GPRESSAVG: 1963500 641.332 -11.1737 208.136 -20.7321 350.284 95.3426 226.782 74.4766 -1048.7 ENERGY: 1963500 6451.6257 12376.8633 5035.0129 246.9899 -113737.1463 1434.7353 1.6648 0.0000 35113.5603 -53076.6941 307.6432 -88190.2544 -52894.5735 309.6893 -11655.5358 501.1815 454547.8490 -22.7230 -19.0272 SMD 1963600 -22.4267 -2.79064 -14.8203 0 -0 39.0647 PRESSURE: 1963600 -10959.9 -198.096 763.158 -198.096 -11743.2 -406.394 758.604 -421.977 -13332.7 GPRESSURE: 1963600 712.677 -117.792 550.614 -202.359 437.588 -71.0687 527.719 -189.791 -1310.75 PRESSAVG: 1963600 763.237 -67.833 159.127 -67.833 396.537 40.6927 158.925 21.2323 -1170.89 GPRESSAVG: 1963600 759.946 -70.0854 162.232 -71.3404 403.348 55.9771 157.099 22.1922 -1166.21 ENERGY: 1963600 6424.5027 12348.5787 5021.5789 273.4889 -113705.0945 1201.9333 1.5929 0.0000 35301.2271 -53132.1919 309.2874 -88433.4190 -52950.1493 309.3710 -12011.9292 -53.4939 455189.0788 -3.7041 -0.9730 SMD 1963700 -22.7519 -2.90691 -14.3692 0 -0 7.65483 PRESSURE: 1963700 -11425.9 -15.0281 177.863 -15.0281 -12127.2 -687.504 177.941 -703.863 -12517 GPRESSURE: 1963700 547.414 148.552 370.338 -27.4751 310.039 -416.743 268.819 -389.604 -577.506 PRESSAVG: 1963700 730.998 -40.0234 227.644 -40.0234 284.311 -61.859 227.949 -78.5674 -1019.82 GPRESSAVG: 1963700 735.458 -40.8666 222.328 -40.6127 277.189 -66.1352 231.361 -74.3608 -1022.03 ENERGY: 1963700 6333.8936 12383.9792 5041.0715 243.1957 -113482.2069 1067.3967 1.5264 0.0000 35380.0194 -53031.1243 309.9777 -88411.1437 -52844.3109 309.6744 -12023.3518 93.3159 455390.0465 -1.5046 -3.1291 SMD 1963800 -23.0981 -2.84671 -14.5588 0 -0 20.757 PRESSURE: 1963800 -11540.3 -268.652 -101.749 -268.652 -12076.5 69.6108 -111.605 53.2379 -13060.4 GPRESSURE: 1963800 559.671 -84.0827 -38.437 -76.6134 344.343 140.068 -5.00564 -22.6213 -1187.82 PRESSAVG: 1963800 768.938 -13.9555 167.087 -13.9555 320.506 -28.5307 164.372 -44.1231 -1089.68 GPRESSAVG: 1963800 769.587 -10.2356 169.13 -19.2786 330.094 -34.0322 165.407 -50.535 -1089.09 ENERGY: 1963800 6400.1138 12424.1370 5056.0571 264.5236 -113704.3317 1251.7923 1.5535 0.0000 35279.3200 -53026.8345 309.0955 -88306.1545 -52846.2821 310.4122 -12225.7459 -94.6018 454842.1532 -0.0799 3.5291 SMD 1963900 -22.9352 -2.9185 -14.6827 0 -0 29.3011 PRESSURE: 1963900 -11076 467.23 -238.469 467.23 -11831 30.0208 -249.093 23.0781 -12945.3 GPRESSURE: 1963900 1159.67 279.916 10.0139 392.819 855.285 169.822 -196.291 -96.1188 -916.888 PRESSAVG: 1963900 768.894 -41.4133 150.437 -41.4133 336.9 58.3206 138.386 43.9567 -1181.51 GPRESSAVG: 1963900 768.134 -43.6627 151.156 -31.8814 336.661 60.1569 138.067 39.7102 -1177.48 ENERGY: 1963900 6340.7285 12347.6307 5050.9299 254.5556 -113629.6301 1340.6385 1.1399 0.0000 35230.5916 -53063.4155 308.6685 -88294.0071 -52876.7343 309.2167 -11950.7543 366.0226 455116.5566 -25.2400 -24.2302 SMD 1964000 -22.4092 -3.49877 -14.4961 0 -0 16.2622 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1964000 -11881.8 209.967 136.597 209.967 -12374.6 -201.115 149.435 -204.147 -13640.3 GPRESSURE: 1964000 521.223 146.425 111.938 200.079 126.128 130.761 78.3676 119.39 -1037.09 PRESSAVG: 1964000 821.874 89.6236 105.733 89.6236 346.141 26.4449 111.22 22.972 -1113.22 GPRESSAVG: 1964000 811.637 87.3303 108.337 91.1779 348.08 18.4092 103.263 33.6018 -1111.91 TIMING: 1964000 CPU: 45713.8, 0.023101/step Wall: 45713.8, 0.023101/step, 25.8988 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1964000 6398.8935 12226.7224 5071.3734 245.8388 -113772.9488 1379.2290 0.7167 0.0000 35435.2876 -53014.8874 310.4620 -88450.1750 -52825.6656 309.4257 -12632.2181 -129.9119 456834.2523 18.2644 15.9368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1964000 WRITING COORDINATES TO DCD FILE AT STEP 1964000 WRITING COORDINATES TO RESTART FILE AT STEP 1964000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1964000 FINISHED WRITING RESTART VELOCITIES SMD 1964100 -22.905 -3.89914 -14.2401 0 0 -1.58903 PRESSURE: 1964100 -11385 -39.964 -288.828 -39.964 -11712 220.503 -285.769 224.291 -13589.1 GPRESSURE: 1964100 929.196 1.58312 -91.4329 -4.23982 681.391 166.253 -84.491 88.8683 -1188.48 PRESSAVG: 1964100 899.284 28.5562 93.4692 28.5562 295.408 20.973 101.611 24.5853 -1191.37 GPRESSAVG: 1964100 898.521 28.7056 93.7121 27.4621 294.125 16.9993 106.388 23.7413 -1191.67 ENERGY: 1964100 6424.8795 12507.2899 5018.2619 232.5085 -113745.1027 1207.5381 0.6872 0.0000 35395.9766 -52957.9611 310.1175 -88353.9377 -52768.9061 310.6009 -12228.7057 140.7027 456034.9835 1.1070 0.3239 SMD 1964200 -23.6239 -4.06878 -13.9205 0 0 -23.8661 PRESSURE: 1964200 -11249.5 -18.7173 -1.49943 -18.7173 -12000.6 245.129 -1.07185 250.289 -13435.2 GPRESSURE: 1964200 841.448 -110.473 -60.5116 -52.8338 275.623 122.454 47.9621 91.6502 -1279.98 PRESSAVG: 1964200 822.934 73.3155 126.98 73.3155 365.415 136.029 127.819 137.938 -1199.93 GPRESSAVG: 1964200 835.822 67.7162 124.357 79.064 353.301 139.423 133.222 126.107 -1207.25 ENERGY: 1964200 6400.8017 12308.9629 5098.8834 241.9287 -113632.7928 1102.3733 0.6142 0.0000 35522.0662 -52957.1625 311.2223 -88479.2287 -52772.7499 310.8047 -12228.4289 -54.3019 455271.3470 -3.8613 -6.0409 LDB: ============= START OF LOAD BALANCING ============== 45762.7 LDB: ============== END OF LOAD BALANCING =============== 45762.7 SMD 1964300 -24.0754 -4.03852 -13.6064 0 0 -45.7584 PRESSURE: 1964300 -11161.3 117.377 200.696 117.377 -11884.6 103.891 203.262 102.923 -12720.7 GPRESSURE: 1964300 1036.65 83.766 61.0635 6.7205 387.733 -66.5954 -25.7163 87.6977 -820.808 PRESSAVG: 1964300 811.172 87.4303 75.889 87.4303 245.074 115.542 73.6565 118.168 -1064.81 GPRESSAVG: 1964300 800.199 91.6133 77.7016 81.4583 250.037 114.876 53.9414 120.569 -1068.98 ENERGY: 1964300 6328.0008 12318.2785 5061.7162 253.6032 -113427.6385 1195.2056 1.7140 0.0000 35274.0260 -52995.0942 309.0491 -88269.1202 -52806.6385 310.3680 -11922.1836 201.1920 454838.9253 -2.8542 -6.2480 LDB: ============= START OF LOAD BALANCING ============== 45765.1 LDB: TIME 45765.1 LOAD: AVG 1.54489 MAX 1.59534 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26161 LDB: TIME 45765.1 LOAD: AVG 1.54489 MAX 1.59534 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26161 LDB: ============== END OF LOAD BALANCING =============== 45765.1 SMD 1964400 -24.1045 -4.30743 -13.5574 0 0 -49.234 PRESSURE: 1964400 -11135.8 -69.0991 226.491 -69.0991 -11690.9 40.3168 226.686 45.7424 -13048.5 GPRESSURE: 1964400 897.888 -26.499 158.183 15.5679 317.146 91.7458 227.186 197.223 -1200.06 PRESSAVG: 1964400 798.495 63.5616 23.806 63.5616 355.877 64.498 23.0824 64.1003 -1143.29 GPRESSAVG: 1964400 801.369 71.8245 19.3049 63.2754 361.455 67.2113 38.702 76.6155 -1137.37 ENERGY: 1964400 6342.6962 12463.9506 5039.5087 233.0325 -113475.7525 1124.0546 2.6814 0.0000 35230.4089 -53039.4194 308.6669 -88269.8283 -52850.4223 309.7746 -11958.3701 4.9920 454701.5397 3.6954 8.4843 SMD 1964500 -23.8931 -4.6247 -13.6409 0 0 -43.4994 PRESSURE: 1964500 -11889.4 0.0996665 271.623 0.0996665 -12016 195.868 268.916 204.313 -13921.3 GPRESSURE: 1964500 162.332 9.81911 168.802 -110.364 198.503 184.198 230.717 251.138 -1857.73 PRESSAVG: 1964500 772.446 32.0342 132.784 32.0342 280.694 84.0829 128.491 93.2185 -1149.22 GPRESSAVG: 1964500 776.206 26.2083 137.946 39.5764 284.094 85.5745 120.442 82.4065 -1146.02 ENERGY: 1964500 6443.4229 12368.9353 5001.5706 257.1574 -113229.5993 765.5545 3.0417 0.0000 35295.1026 -53094.8144 309.2337 -88389.9169 -52908.0384 309.5861 -12608.8785 -498.9647 454981.8816 -32.0257 -28.5725 SMD 1964600 -23.3007 -5.04105 -13.2094 0 0 -73.5532 PRESSURE: 1964600 -11317.4 102.35 139.931 102.35 -11930 -68.5897 131.336 -65.3238 -13216 GPRESSURE: 1964600 973.97 70.8745 24.5074 -104.733 609.378 -82.898 71.7152 -71.9299 -958.017 PRESSAVG: 1964600 725.136 16.3665 105.846 16.3665 449.591 -77.4149 101.269 -70.3719 -1126.73 GPRESSAVG: 1964600 731.17 13.5671 110.435 12.2023 449.502 -74.0277 105.047 -60.8957 -1128 ENERGY: 1964600 6343.2303 12325.1345 4940.7311 227.1721 -113509.5534 1319.6863 1.9153 0.0000 35104.9312 -53246.7527 307.5676 -88351.6839 -53065.0244 308.8837 -12154.5091 208.4440 454717.4406 16.0000 17.5589 SMD 1964700 -22.4078 -5.00317 -12.6796 0 0 -110.432 PRESSURE: 1964700 -11913.8 45.3696 242.341 45.3696 -11751.2 27.3621 234.476 32.0916 -13605.7 GPRESSURE: 1964700 381.14 -30.0004 152.987 77.0302 658.643 213.702 126.926 119.79 -1451.04 PRESSAVG: 1964700 741.48 -27.1183 10.7399 -27.1183 412.879 34.4074 2.03641 37.1349 -1120.17 GPRESSAVG: 1964700 728.9 -25.0671 1.72315 -35.6935 403.073 39.1258 8.4672 37.5152 -1118.51 ENERGY: 1964700 6403.2227 12246.0921 5050.0442 252.5151 -113757.6664 1243.8162 1.5828 0.0000 35201.7884 -53358.6048 308.4162 -88560.3932 -53173.9950 309.0124 -12423.5660 -137.0847 454401.6816 11.3980 4.4860 SMD 1964800 -22.582 -4.82129 -12.5331 0 0 -120.675 PRESSURE: 1964800 -11104.8 67.6785 486.271 67.6785 -12482.8 105.036 480.962 103.893 -12931.3 GPRESSURE: 1964800 1023.48 7.21658 360.491 27.8138 195.567 80.8863 337.594 -13.208 -932.274 PRESSAVG: 1964800 748.543 37.9621 153.515 37.9621 407.212 -123.288 151.274 -122.593 -1122.28 GPRESSAVG: 1964800 755.345 49.7727 150.792 43.811 413.858 -113.215 150.879 -135.311 -1134.63 ENERGY: 1964800 6403.3939 12234.1798 5029.0384 255.4681 -113693.8249 1210.6399 0.8935 0.0000 35227.7863 -53332.4251 308.6440 -88560.2114 -53144.9973 308.8835 -12172.9615 95.5922 453196.3092 11.1578 11.5253 SMD 1964900 -22.968 -5.08236 -12.7862 0 0 -103.166 PRESSURE: 1964900 -11584.8 254.37 653.789 254.37 -11631.1 -24.3968 642.125 -22.6186 -13203.1 GPRESSURE: 1964900 550.324 62.4147 662.333 303.627 678.121 -106.951 466.649 -2.95126 -1227.82 PRESSAVG: 1964900 897.984 57.7699 193.879 57.7699 339.226 66.5422 183.788 64.2782 -1158.96 GPRESSAVG: 1964900 893.146 44.4728 201.802 57.285 336.257 50.3049 175.239 59.627 -1150.65 ENERGY: 1964900 6449.7800 12318.0892 5009.6176 226.7874 -113335.5672 1003.7089 1.2887 0.0000 35039.0076 -53287.2879 306.9900 -88326.2955 -53097.8494 309.4026 -12139.6497 0.2073 453982.5330 26.0822 26.2498 SMD 1965000 -22.9309 -5.28049 -13.3981 0 0 -60.7163 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1965000 -11029.5 270.166 153.787 270.166 -12131.1 148.086 143.201 161.504 -13315.7 GPRESSURE: 1965000 1013.44 272.607 186.072 373.193 267.737 274.636 116.929 71.5099 -1461.14 PRESSAVG: 1965000 743.309 77.4119 186.074 77.4119 375.47 41.9316 172.32 50.013 -1139.2 GPRESSAVG: 1965000 755.694 86.2464 188.868 77.5558 374.308 42.485 174.231 68.772 -1149.94 TIMING: 1965000 CPU: 45736.8, 0.0230814/step Wall: 45736.8, 0.0230814/step, 25.8705 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1965000 6346.4949 12240.1759 5053.1584 244.7301 -113476.6333 1100.3010 1.1033 0.0000 35243.5109 -53247.1588 308.7817 -88490.6697 -53062.3275 308.7637 -12158.7669 -59.9864 453648.0441 -6.8070 -6.6469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1965000 WRITING COORDINATES TO DCD FILE AT STEP 1965000 WRITING COORDINATES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART VELOCITIES SMD 1965100 -22.9775 -5.13567 -13.6033 0 0 -46.5321 PRESSURE: 1965100 -10983.6 -226.043 147.032 -226.043 -11856.1 124.961 131.471 128.244 -14082.7 GPRESSURE: 1965100 809.724 -150.132 225.761 -66.8178 441.978 137.409 328.259 155.62 -1645.85 PRESSAVG: 1965100 845.88 85.1995 126.671 85.1995 429.685 136.091 116.53 143.614 -1250.87 GPRESSAVG: 1965100 838.757 86.8644 132.63 89.267 434.062 144.261 114.771 132.399 -1240.29 ENERGY: 1965100 6424.4548 12183.1655 5060.5311 244.6374 -113136.7047 823.2664 1.2331 0.0000 35223.9745 -53175.4420 308.6106 -88399.4165 -52988.6689 308.3256 -12307.4840 -131.3835 455262.4770 8.2314 10.8446 SMD 1965200 -23.1273 -4.80629 -13.3531 0 0 -63.9853 PRESSURE: 1965200 -11679.5 139.376 266.646 139.376 -11739 230.083 253.017 235.141 -13737 GPRESSURE: 1965200 699.14 225.807 271.95 194.418 381.907 -24.771 310.926 41.7959 -1232.7 PRESSAVG: 1965200 769.304 60.3525 68.1794 60.3525 465.365 62.243 54.5346 65.658 -1259.22 GPRESSAVG: 1965200 772.775 48.2116 59.0927 59.7409 459.895 53.9461 64.3487 75.2691 -1252.56 ENERGY: 1965200 6383.5118 12153.7507 5077.3245 238.9199 -113676.7632 1449.7861 1.3073 0.0000 35174.0873 -53198.0755 308.1735 -88372.1629 -53007.6642 309.0852 -12385.1780 -50.5495 454766.9524 -8.1831 -6.6298 SMD 1965300 -23.316 -4.20545 -12.9852 0 0 -89.6157 PRESSURE: 1965300 -11936 188.502 127.533 188.502 -11683.3 45.7233 126.988 48.2424 -13512.2 GPRESSURE: 1965300 677.029 197.241 153.998 1.95737 460.837 64.9638 245.439 5.56663 -1354.8 PRESSAVG: 1965300 894.564 -35.5522 182.866 -35.5522 334.115 82.998 176.745 87.1176 -1265.22 GPRESSAVG: 1965300 892.553 -37.8002 185.118 -42.9745 331.239 78.9475 173.316 76.9919 -1271.03 ENERGY: 1965300 6362.9843 12291.2232 5044.1162 243.7771 -113193.2001 926.1690 1.5145 0.0000 35091.7857 -53231.6301 307.4524 -88323.4158 -53045.7887 307.8739 -12377.1825 -72.3100 455576.9965 -12.1802 -15.7471 SMD 1965400 -23.4603 -3.84206 -12.6636 0 0 -112.03 PRESSURE: 1965400 -11693.3 83.0161 243.463 83.0161 -11828.5 -552.299 244.157 -547.418 -13535.7 GPRESSURE: 1965400 661.559 87.7545 197.773 92.3211 143.419 -268.506 244.511 -227.28 -1293.4 PRESSAVG: 1965400 748.002 36.8086 -8.98379 36.8086 472.821 45.6956 -11.0606 48.3285 -1135.05 GPRESSAVG: 1965400 746.838 50.3182 -5.44812 39.3024 478.908 51.6136 -15.0558 54.1727 -1140.68 ENERGY: 1965400 6331.2563 12233.0244 4997.4280 254.1576 -113259.4299 1162.2008 1.1311 0.0000 35031.2597 -53248.9720 306.9221 -88280.2317 -53059.6873 308.0690 -12352.4963 -162.8072 454153.2320 28.5925 28.3552 SMD 1965500 -23.4633 -3.42256 -12.5151 0 0 -122.418 PRESSURE: 1965500 -11430.8 217.905 251.184 217.905 -11714.4 -28.2839 248.649 -26.5918 -13297.3 GPRESSURE: 1965500 648.536 -37.758 226.997 60.2646 429.203 -127.695 176.541 41.0767 -947.763 PRESSAVG: 1965500 770.924 135.614 54.9358 135.614 408.027 56.1208 56.5174 58.5513 -1210.14 GPRESSAVG: 1965500 757.221 127.023 46.474 136.684 406.175 47.8754 58.5869 69.501 -1200.57 ENERGY: 1965500 6295.7008 12234.6031 5040.0788 270.0981 -113736.7365 1322.3250 1.1339 0.0000 35277.1108 -53295.6861 309.0761 -88572.7969 -53112.5495 308.3223 -12147.4845 43.3253 453719.0418 -10.3970 -12.3924 SMD 1965600 -23.5295 -3.42375 -12.3463 0 0 -134.212 PRESSURE: 1965600 -11313.8 304.038 183.574 304.038 -11266.7 37.2386 181.082 43.2799 -13342.3 GPRESSURE: 1965600 960.705 131.18 147.712 241.895 847.939 76.59 130.126 57.9251 -972.829 PRESSAVG: 1965600 807.733 -25.5581 29.5443 -25.5581 424.721 67.2958 25.2584 72.0446 -1191.65 GPRESSAVG: 1965600 809.456 -20.0817 45.4858 -25.4894 431.596 78.6213 20.2697 52.5395 -1199.2 ENERGY: 1965600 6364.1021 12186.1263 5034.3878 229.7088 -113704.0247 1369.5821 2.0066 0.0000 35281.7298 -53236.3811 309.1166 -88518.1110 -53049.1266 308.4676 -11974.2664 278.6050 454993.0524 13.6018 13.9498 SMD 1965700 -23.5983 -3.70279 -12.6119 0 0 -115.83 PRESSURE: 1965700 -11157.7 224.472 500.706 224.472 -11643.5 87.8846 507.72 94.5891 -13753.7 GPRESSURE: 1965700 818.863 99.1995 272.328 318.444 215.689 -26.2926 183.428 51.9565 -1425.79 PRESSAVG: 1965700 731.862 95.3962 109.22 95.3962 564.023 206.766 110.399 211.224 -1233.08 GPRESSAVG: 1965700 745.694 88.4215 99.6598 97.716 555.708 206.789 120.288 211.218 -1230.06 ENERGY: 1965700 6411.6201 12330.5159 5055.8127 241.8853 -113743.2355 1404.4292 2.3453 0.0000 35028.9615 -53267.6655 306.9020 -88296.6270 -53083.7776 308.6274 -12184.9698 -130.4133 454687.3773 20.9346 23.7812 SMD 1965800 -23.6959 -3.87334 -12.7971 0 0 -103.031 PRESSURE: 1965800 -11102.2 16.8136 -38.979 16.8136 -11700.4 660.93 -45.1406 663.312 -13901.9 GPRESSURE: 1965800 976.064 156.613 -126.496 151.999 490.688 344.186 -73.2637 204.607 -1282.24 PRESSAVG: 1965800 690.763 22.2657 93.2589 22.2657 508.169 159.518 94.0036 166.764 -1196.2 GPRESSAVG: 1965800 685.661 30.7458 89.5428 15.2574 515.017 155.202 82.8851 167.29 -1201.7 ENERGY: 1965800 6389.5148 12315.2708 5023.6810 250.7089 -113566.7406 1182.6607 3.8490 0.0000 35100.6250 -53300.4306 307.5298 -88401.0555 -53120.1031 309.4461 -12234.8109 61.5053 455617.5800 0.9122 -0.3399 SMD 1965900 -23.7079 -4.31619 -12.9522 0 0 -92.3267 PRESSURE: 1965900 -11431 -126.84 160.664 -126.84 -11677.9 34.7122 152.601 31.417 -13353.7 GPRESSURE: 1965900 794.952 169.127 155.429 137.84 739.271 -80.6112 126.424 -95.9923 -1057.29 PRESSAVG: 1965900 712.322 55.4271 41.4919 55.4271 557.676 109.639 33.848 107.542 -1275.89 GPRESSAVG: 1965900 711.346 44.7842 38.0299 61.2256 561.032 110.772 41.5785 114.615 -1276.11 ENERGY: 1965900 6307.1693 12201.7721 5060.7272 241.7904 -113478.1202 1357.7175 4.0244 0.0000 35132.8906 -53172.0288 307.8125 -88304.9194 -52980.9397 308.6238 -12154.2011 158.9794 455485.0300 -1.9636 -1.2444 SMD 1966000 -23.3899 -4.67175 -13.0586 0 0 -85.0026 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1966000 -11474.9 -279.902 61.8304 -279.902 -11364.1 275.714 57.0777 266.287 -13725.3 GPRESSURE: 1966000 754.44 9.51598 -76.5708 61.5028 744.946 66.8236 143.953 228.278 -1477.34 PRESSAVG: 1966000 712.023 13.5656 140.898 13.5656 472.203 116.422 136.02 110.776 -1239.71 GPRESSAVG: 1966000 709.675 14.1533 148.25 16.6383 467.951 106.658 137.47 110.76 -1236.39 TIMING: 1966000 CPU: 45760, 0.0231286/step Wall: 45760, 0.0231286/step, 25.9169 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1966000 6369.4577 12402.0752 5045.7286 262.4599 -113597.0097 1263.0790 4.6287 0.0000 35102.9811 -53146.5995 307.5505 -88249.5806 -52964.8790 308.9164 -12188.1074 7.3474 455402.5808 -18.4933 -19.5865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1966000 WRITING COORDINATES TO DCD FILE AT STEP 1966000 WRITING COORDINATES TO RESTART FILE AT STEP 1966000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1966000 FINISHED WRITING RESTART VELOCITIES SMD 1966100 -22.8023 -5.18392 -13.3845 0 0 -62.4284 PRESSURE: 1966100 -11250.9 -385.993 -48.7671 -385.993 -12185.5 306.294 -52.6451 293.407 -13545 GPRESSURE: 1966100 610.247 -14.4827 -121.771 -200.193 424.554 59.838 -198.779 231.555 -1297.77 PRESSAVG: 1966100 750.258 -97.8188 103.707 -97.8188 432.772 120.17 99.649 105.532 -1210.05 GPRESSAVG: 1966100 752.134 -102.115 101.187 -106.862 430.903 132.438 100.669 106.133 -1209.41 ENERGY: 1966100 6397.3585 12371.4352 5015.6616 259.2939 -113488.8120 1209.4692 2.7157 0.0000 35023.1185 -53209.7595 306.8508 -88232.8779 -53032.8286 308.4101 -12327.1079 -87.6580 456102.4995 -9.0054 -8.7907 SMD 1966200 -22.5265 -5.21892 -13.5533 0 0 -50.7717 PRESSURE: 1966200 -11153.2 -7.23153 127.898 -7.23153 -12112.9 34.0416 119.45 27.6521 -13219.2 GPRESSURE: 1966200 975.371 166.925 179.072 79.8345 477.277 -71.7644 32.3996 131.227 -1131.29 PRESSAVG: 1966200 733.039 29.4877 194.536 29.4877 360.507 7.69224 190.691 5.03068 -1120.51 GPRESSAVG: 1966200 726.106 31.4791 183.378 29.224 363.749 5.09725 187.427 10.4428 -1116.49 ENERGY: 1966200 6374.3709 12349.8582 5026.2705 253.2230 -113463.3156 1139.2871 1.1784 0.0000 35100.3728 -53218.7547 307.5276 -88319.1275 -53032.9519 308.7834 -12161.7639 107.1188 455790.6267 -8.9875 -8.8793 SMD 1966300 -22.5272 -5.10856 -12.6398 0 0 -114.31 PRESSURE: 1966300 -11820.1 95.5967 -127.008 95.5967 -12288.5 269.237 -131.044 257.405 -12651.5 GPRESSURE: 1966300 703.035 144.591 91.1239 36.7837 298.007 266.639 -75.0551 130.014 -856.292 PRESSAVG: 1966300 692.295 51.2857 139.908 51.2857 338.45 49.8176 133.793 42.9758 -1068.16 GPRESSAVG: 1966300 691.748 54.3451 145.791 45.652 336.385 51.246 130.593 40.3088 -1079.82 ENERGY: 1966300 6498.7823 12269.6851 4962.1863 252.6627 -113585.4143 1218.5192 1.3651 0.0000 35260.9552 -53121.2584 308.9346 -88382.2136 -52940.1813 309.7329 -12253.3689 48.2500 455211.4734 -12.4724 -17.2291 SMD 1966400 -22.6395 -4.8913 -12.6696 0 0 -112.303 PRESSURE: 1966400 -11999.4 482.397 -28.7562 482.397 -12097.8 -367.321 -24.7977 -386.157 -13186.8 GPRESSURE: 1966400 667.551 384.747 134.84 273.23 450.663 -256.999 125.444 -279.996 -1239.65 PRESSAVG: 1966400 799.084 90.7031 100.754 90.7031 421.636 -119.47 100.201 -134.603 -1217.96 GPRESSAVG: 1966400 804.293 90.5525 107.744 107.751 421.803 -113.233 110.191 -144.39 -1216.42 ENERGY: 1966400 6323.0595 12067.0018 4990.4826 254.8519 -113358.2371 1128.0748 1.3410 0.0000 35364.7173 -53228.7081 309.8437 -88593.4255 -53038.1868 309.0980 -12427.9861 -40.4791 455569.1654 0.9197 3.2254 SMD 1966500 -22.7697 -4.71558 -12.7605 0 0 -106.059 PRESSURE: 1966500 -11303.8 92.2364 281.357 92.2364 -11894 -43.2807 279.851 -65.9248 -13901.2 GPRESSURE: 1966500 823.138 133.076 312.614 198.916 439.904 183.486 130.662 69.0012 -1636.8 PRESSAVG: 1966500 801.905 -32.9772 88.8657 -32.9772 504.123 50.0161 92.0821 30.6677 -1374.31 GPRESSAVG: 1966500 802.847 -28.5736 79.4894 -44.2715 494.311 46.3555 85.3988 51.4794 -1366.5 ENERGY: 1966500 6357.7594 12339.6836 4928.9161 255.8129 -113504.5599 1143.9554 2.0687 0.0000 35251.0513 -53225.3127 308.8478 -88476.3639 -53033.1431 309.1825 -12366.3291 -124.5860 455922.7569 -22.7597 -23.1132 SMD 1966600 -22.7606 -4.87053 -12.5359 0 0 -121.737 PRESSURE: 1966600 -12049.5 -7.57345 82.3102 -7.57345 -11818.9 77.6997 77.7906 71.8099 -13505.6 GPRESSURE: 1966600 346.766 -25.1141 376.184 -50.9114 441.072 139.137 204.782 74.824 -1312.89 PRESSAVG: 1966600 727.216 39.2823 73.8199 39.2823 506.528 55.1384 71.8098 42.5302 -1253.96 GPRESSAVG: 1966600 723.892 33.0331 79.9515 46.8521 510.429 51.7775 75.7721 26.8991 -1250.71 ENERGY: 1966600 6254.4853 12318.5481 5054.2070 246.4999 -113690.5016 1421.7511 1.9551 0.0000 35209.0829 -53183.9722 308.4801 -88393.0550 -52995.5174 308.2804 -12458.0284 -175.0173 455955.3834 -6.7388 -5.4628 SMD 1966700 -22.3874 -4.57203 -11.9345 0 0 -163.585 PRESSURE: 1966700 -11099.3 14.31 -408.391 14.31 -11427 -0.373462 -397.945 -1.20337 -13154.7 GPRESSURE: 1966700 867.682 -150.575 -248.422 -65.1943 949.032 96.2405 -82.4042 10.8389 -1157.6 PRESSAVG: 1966700 725.989 59.536 85.4712 59.536 511.247 102.577 92.6974 101.806 -1203.32 GPRESSAVG: 1966700 725.877 64.0447 77.3757 65.7043 511.11 99.6472 96.3776 101.409 -1207.73 ENERGY: 1966700 6326.2578 12344.8121 4965.5157 253.0149 -113588.0788 1269.4500 1.0053 0.0000 35239.2282 -53188.7948 308.7442 -88428.0230 -53008.6317 308.9279 -11893.6641 219.7045 455996.0149 11.3065 9.7530 SMD 1966800 -22.0483 -3.95864 -11.6717 0 0 -181.916 PRESSURE: 1966800 -11505.7 27.1293 -66.5526 27.1293 -11778.9 -255.441 -61.8993 -264.983 -13173.3 GPRESSURE: 1966800 443.068 30.9594 79.9868 -17.716 468.055 -109.109 64.0011 -85.5708 -1296.24 PRESSAVG: 1966800 784.251 -33.3047 33.732 -33.3047 464.855 22.4019 38.8461 18.3146 -1274.04 GPRESSAVG: 1966800 781.082 -38.5811 43.1494 -43.24 469.773 35.3663 39.641 10.7385 -1280.48 ENERGY: 1966800 6403.5292 12209.5091 4980.7128 252.9191 -113776.5190 1428.7967 0.9353 0.0000 35324.9251 -53175.1916 309.4950 -88500.1167 -52996.9919 309.2887 -12152.6647 -128.3712 455839.8286 -8.3128 -9.8760 SMD 1966900 -22.508 -4.59911 -12.2845 0 0 -139.409 PRESSURE: 1966900 -11623.9 71.1583 -42.5944 71.1583 -12095.5 12.7092 -33.4921 8.21202 -13516.3 GPRESSURE: 1966900 223.298 -25.0703 -65.4705 89.9894 196.649 131.152 -35.2837 149.232 -1605.56 PRESSAVG: 1966900 777.85 59.2223 76.3305 59.2223 471.494 -22.2474 82.9405 -30.5085 -1182.73 GPRESSAVG: 1966900 787.359 72.1727 75.2858 66.4367 465.444 -32.1531 71.4318 -22.0178 -1179.59 ENERGY: 1966900 6352.6436 12200.3788 5004.9003 268.4367 -113443.5717 1072.2389 2.0690 0.0000 35406.2837 -53136.6207 310.2078 -88542.9045 -52951.9602 309.4294 -12411.8679 -395.2049 456554.2347 22.2056 24.4058 SMD 1967000 -22.955 -5.16098 -13.2437 0 0 -72.8339 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1967000 -11966.4 432.783 30.0561 432.783 -12105.3 -350.901 27.045 -354.458 -13650.5 GPRESSURE: 1967000 370.785 343.574 -62.7197 151.187 264.764 -243.109 47.987 -193.426 -1510.43 PRESSAVG: 1967000 610.055 -33.0544 73.6036 -33.0544 454.398 40.5684 74.9147 37.8945 -1107.72 GPRESSAVG: 1967000 612.201 -42.6521 62.8833 -33.2362 455.903 37.009 87.035 28.9674 -1103.44 TIMING: 1967000 CPU: 45783.2, 0.0232569/step Wall: 45783.2, 0.0232569/step, 26.0542 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1967000 6353.2567 12213.2611 5029.2122 255.1962 -113615.7782 1232.0858 1.1878 0.0000 35359.4644 -53172.1140 309.7976 -88531.5784 -52979.1934 309.3349 -12574.0570 -291.6261 455367.1352 -14.4218 -11.7785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1967000 WRITING COORDINATES TO DCD FILE AT STEP 1967000 WRITING COORDINATES TO RESTART FILE AT STEP 1967000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1967000 FINISHED WRITING RESTART VELOCITIES SMD 1967100 -23.2048 -5.01399 -13.7554 0 0 -37.3515 PRESSURE: 1967100 -11256.6 -85.4769 -98.8311 -85.4769 -11710.1 16.7866 -107.59 18.7559 -12949.3 GPRESSURE: 1967100 1079.23 67.8588 -104.975 117.659 809.585 -69.3093 -133.49 -11.7521 -589.135 PRESSAVG: 1967100 713.848 -1.76161 -28.6279 -1.76161 464.039 13.0026 -32.9502 11.0499 -1227.79 GPRESSAVG: 1967100 716.808 16.9528 -22.7596 -4.80553 463.034 4.85222 -36.2611 18.2849 -1227.92 ENERGY: 1967100 6426.3789 12319.8998 5039.7523 268.3725 -114112.8091 1562.3714 0.4673 0.0000 35296.9102 -53198.6567 309.2496 -88495.5669 -53016.5872 309.5049 -11971.9891 433.2264 454879.2458 -16.6347 -16.0257 SMD 1967200 -23.5216 -4.42396 -13.5073 0 0 -54.6591 PRESSURE: 1967200 -11564.2 -23.2361 -20.7079 -23.2361 -12143.5 -46.4451 -17.6224 -51.3724 -13197.2 GPRESSURE: 1967200 687.751 159.233 87.9121 49.7765 316.89 -152.676 91.4445 -116.949 -819.749 PRESSAVG: 1967200 728.272 -62.7425 118.479 -62.7425 352.297 61.9747 114.814 59.6526 -1098.86 GPRESSAVG: 1967200 723.186 -71.9022 124.496 -67.6265 359.853 76.4072 113.114 55.2018 -1103.19 ENERGY: 1967200 6413.1761 12245.2536 5026.0023 254.0384 -113646.5705 1340.9364 0.8476 0.0000 35331.7875 -53034.5285 309.5551 -88366.3160 -52850.6791 309.2285 -12301.6643 61.6306 455314.8540 -6.0970 -6.7183 SMD 1967300 -23.7358 -3.95753 -12.8433 0 0 -100.865 PRESSURE: 1967300 -11725.4 -414.74 -71.9484 -414.74 -11446.4 15.9424 -68.5715 10.1673 -13903.2 GPRESSURE: 1967300 410.617 -18.7583 -44.8691 -110.613 537.978 -160.29 -121.176 -18.4028 -1756.74 PRESSAVG: 1967300 827.126 -70.9005 58.1203 -70.9005 521.271 -82.7623 62.3407 -89.9618 -1254.39 GPRESSAVG: 1967300 824.169 -82.3859 51.4312 -60.5468 520.655 -94.2207 60.0424 -80.6848 -1250.88 ENERGY: 1967300 6279.6878 12440.4271 4994.4853 252.1570 -113309.8744 1082.0051 0.8565 0.0000 35172.9162 -53087.3394 308.1632 -88260.2556 -52897.8901 309.1175 -12358.3228 -269.3812 455731.3133 31.3350 31.3155 SMD 1967400 -23.6671 -4.12325 -12.7703 0 0 -106.003 PRESSURE: 1967400 -10840.7 -529.364 303.289 -529.364 -11915.1 120.355 297.5 113.446 -13749.3 GPRESSURE: 1967400 1263.01 -161.696 294.373 -79.3324 172.989 11.4045 -64.4288 172.124 -1381.87 PRESSAVG: 1967400 806.414 -22.9662 129.003 -22.9662 439.131 22.1118 128.959 14.4249 -1283.14 GPRESSAVG: 1967400 807.537 -8.17408 129.111 -31.661 436.349 27.695 117.987 18.7549 -1281.8 ENERGY: 1967400 6395.2646 12173.5183 5032.4690 253.7910 -113432.7965 1074.0104 2.0621 0.0000 35324.2896 -53177.3916 309.4895 -88501.6812 -52993.1704 309.4252 -12168.3236 18.0434 455649.2348 -12.5303 -12.6373 SMD 1967500 -23.5915 -4.19051 -12.8058 0 0 -103.607 PRESSURE: 1967500 -11156.2 -285.796 -207.3 -285.796 -11569.9 43.5653 -226.396 39.793 -12951.6 GPRESSURE: 1967500 1221.02 72.229 -244.223 -42.2355 593.73 -11.4655 -336.034 45.8528 -660.557 PRESSAVG: 1967500 769.926 -83.6956 27.505 -83.6956 447.038 20.1447 12.9618 14.8234 -1243.05 GPRESSAVG: 1967500 771.414 -96.0962 22.8684 -79.7833 447.881 25.6676 30.3622 5.4387 -1247.49 ENERGY: 1967500 6297.5290 12282.2588 5053.0515 250.4988 -113496.8707 1153.5427 2.1985 0.0000 35303.0402 -53154.7510 309.3033 -88457.7912 -52967.3617 308.7534 -11892.5758 384.7314 454002.0616 -8.6959 -9.3972 SMD 1967600 -23.3664 -3.99996 -12.8729 0 0 -99.0143 PRESSURE: 1967600 -11277.5 -310.03 -204.817 -310.03 -12041.9 -18.6475 -212.064 -19.7907 -13984.9 GPRESSURE: 1967600 914.948 -109.55 -36.3043 -132.981 451.581 0.237066 7.95215 31.1183 -1554.01 PRESSAVG: 1967600 759.767 37.5077 5.45634 37.5077 509.823 77.8417 -7.99317 73.9914 -1258.62 GPRESSAVG: 1967600 755.544 27.9156 9.03991 42.6877 513.118 66.6967 0.243818 78.7246 -1257.58 ENERGY: 1967600 6418.9717 12247.0951 5042.9075 235.9528 -113477.3049 1170.0911 1.6391 0.0000 35216.1242 -53144.5234 308.5418 -88360.6476 -52962.2371 309.4553 -12434.7815 -62.4922 454347.3956 3.6579 3.6950 SMD 1967700 -23.7709 -3.90354 -13.204 0 0 -76.0824 PRESSURE: 1967700 -11408.4 90.9944 35.7551 90.9944 -11590 79.8561 25.4728 78.9315 -13888.7 GPRESSURE: 1967700 887.133 97.9629 3.7792 161.518 650.198 169.322 246.782 221.628 -1399.69 PRESSAVG: 1967700 647.71 -79.7748 145.502 -79.7748 630.443 25.3612 137.832 23.4938 -1221.03 GPRESSAVG: 1967700 648.64 -66.2625 155.369 -95.6343 621.781 37.7889 123.568 20.9158 -1218.23 ENERGY: 1967700 6374.0991 12319.0958 5034.6838 251.5863 -113605.6995 1137.7871 2.4491 0.0000 35321.6731 -53164.3251 309.4665 -88485.9981 -52974.9409 309.5888 -12295.7258 45.8796 454525.3839 19.0412 17.3962 SMD 1967800 -23.8786 -3.99642 -13.9839 0 0 -21.9622 PRESSURE: 1967800 -11567.2 52.6852 306.867 52.6852 -11699.4 238.148 286.214 240.991 -13663.6 GPRESSURE: 1967800 336.938 148.307 262.19 -75.3658 226.364 231.059 241.19 178.751 -1294.14 PRESSAVG: 1967800 679.538 -26.3546 73.8042 -26.3546 483.251 119.299 56.4098 119.454 -1110.13 GPRESSAVG: 1967800 676.311 -23.9074 69.7466 -21.9587 489.811 113.209 59.7204 118.442 -1116.73 ENERGY: 1967800 6306.0933 12246.5212 4991.7895 257.1136 -113287.1083 991.0207 3.1349 0.0000 35204.6188 -53286.8163 308.4410 -88491.4351 -53100.6841 309.4773 -12310.0675 -243.6133 455399.1521 17.5527 16.4638 SMD 1967900 -24.2309 -4.00774 -14.2169 0 0 -5.84036 PRESSURE: 1967900 -11093.5 156.301 219.889 156.301 -11864.4 75.3372 213.545 74.8876 -13318.8 GPRESSURE: 1967900 1095.35 358.168 202.737 231.597 302.821 95.6703 299.539 165.072 -1471.47 PRESSAVG: 1967900 781.49 -10.0658 94.0215 -10.0658 526.782 60.7876 82.566 61.8643 -1289.77 GPRESSAVG: 1967900 782.612 -10.7271 94.9195 -10.874 522.45 58.4213 69.9877 66.5287 -1283.13 ENERGY: 1967900 6390.8618 12228.7130 4996.2645 247.6349 -113802.1452 1172.5684 1.6812 0.0000 35366.2018 -53398.2194 309.8567 -88764.4213 -53212.2672 308.6692 -12092.2296 -24.4332 455363.7021 6.1670 7.3108 SMD 1968000 -24.2343 -4.11227 -14.2084 0 0 -6.50436 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1968000 -11094.6 11.8478 308.985 11.8478 -11749.8 269.262 299.344 265.264 -12774.1 GPRESSURE: 1968000 1144.06 94.5785 229.578 120.927 544.86 103.638 157.449 191.267 -785.078 PRESSAVG: 1968000 756.435 18.1932 124.328 18.1932 405.169 67.4119 116.1 65.4715 -1205.54 GPRESSAVG: 1968000 768.895 13.6936 120.947 21.2892 407.324 70.0283 130.025 59.2135 -1200.3 TIMING: 1968000 CPU: 45806.4, 0.0232136/step Wall: 45806.4, 0.0232136/step, 25.9993 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1968000 6393.5057 12303.6017 5047.7812 255.9382 -113875.8358 1418.4609 1.8935 0.0000 35071.9101 -53382.7446 307.2783 -88454.6547 -53197.6607 308.1572 -11872.8479 301.2794 455223.3314 -14.6443 -8.0278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1968000 WRITING COORDINATES TO DCD FILE AT STEP 1968000 WRITING COORDINATES TO RESTART FILE AT STEP 1968000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1968000 FINISHED WRITING RESTART VELOCITIES SMD 1968100 -23.9436 -3.89722 -14.3623 0 -0 4.11736 PRESSURE: 1968100 -11770.2 -139.448 226.801 -139.448 -12356.1 172.687 212.708 166.31 -13432.9 GPRESSURE: 1968100 437.633 -93.5547 225.78 -137.641 95.88 -41.7671 102.753 52.632 -1276.34 PRESSAVG: 1968100 808.861 -36.9552 119.908 -36.9552 373.566 49.2237 107.281 45.9899 -1127.19 GPRESSAVG: 1968100 805.332 -38.0239 123.565 -30.2222 372.113 53.4282 111.474 49.1452 -1126.73 ENERGY: 1968100 6337.7675 12254.7047 4996.3238 254.1199 -113537.5715 1098.2675 1.4473 0.0000 35212.5476 -53382.3933 308.5104 -88594.9409 -53199.6028 308.4878 -12519.7358 -247.6104 455586.9355 18.4118 16.9053 SMD 1968200 -23.8146 -3.62637 -14.7564 0 -0 31.4344 PRESSURE: 1968200 -12035.7 -112.258 105.499 -112.258 -11837.4 -208.5 87.273 -213.284 -12991.8 GPRESSURE: 1968200 481.38 41.1826 98.6529 97.72 525.422 -122.268 199.565 -100.566 -958.864 PRESSAVG: 1968200 773.321 19.5527 75.4995 19.5527 332.447 21.4936 64.1905 16.4072 -1096.49 GPRESSAVG: 1968200 764.784 12.4952 66.7798 24.0411 329.286 20.8376 49.8387 18.6858 -1101.5 ENERGY: 1968200 6268.7401 12298.9256 5052.9506 247.2152 -113743.9368 1166.3747 0.8377 0.0000 35283.1412 -53425.7517 309.1289 -88708.8929 -53233.8627 308.5234 -12288.3025 15.9797 455813.9951 3.0936 -2.4779 LDB: ============= START OF LOAD BALANCING ============== 45855.4 LDB: ============== END OF LOAD BALANCING =============== 45855.4 SMD 1968300 -23.4331 -3.3048 -14.6875 0 -0 26.5758 PRESSURE: 1968300 -11241.8 30.6402 129.978 30.6402 -11958.9 -126.273 130.642 -136.793 -13126.2 GPRESSURE: 1968300 958.937 61.267 130.445 135.876 329.875 -3.8077 132.832 -78.7462 -1176.77 PRESSAVG: 1968300 765.693 28.06 8.99262 28.06 404.492 -26.3445 -0.0846885 -31.32 -1116.49 GPRESSAVG: 1968300 773.414 39.0296 12.6476 11.7507 405.535 -35.1823 5.11089 -20.0263 -1120.61 ENERGY: 1968300 6407.1136 12365.2369 5078.3458 257.0582 -113536.0112 1175.5392 0.5155 0.0000 34924.8183 -53327.3839 305.9895 -88252.2021 -53143.2154 307.4364 -12108.9859 37.3478 456997.1621 17.8978 19.4457 LDB: ============= START OF LOAD BALANCING ============== 45857.8 LDB: TIME 45857.8 LOAD: AVG 1.53789 MAX 1.58061 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25584 LDB: TIME 45857.8 LOAD: AVG 1.53789 MAX 1.58061 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25584 LDB: ============== END OF LOAD BALANCING =============== 45857.8 SMD 1968400 -23.3176 -3.15596 -14.7759 0 -0 32.647 PRESSURE: 1968400 -11130.1 -208.389 271.779 -208.389 -11861.7 100.94 276.045 89.0023 -12838.8 GPRESSURE: 1968400 868.084 19.5913 232.705 -198.42 852.421 114.063 274.152 244.128 -824.431 PRESSAVG: 1968400 713.8 -35.444 134.067 -35.444 397.087 -106.467 139.543 -117.768 -1216.09 GPRESSAVG: 1968400 705.047 -41.5848 127.032 -30.5223 404.371 -97.2144 138.325 -126.135 -1212.87 ENERGY: 1968400 6406.3290 12316.0258 5029.4162 253.8040 -113568.3888 1257.3448 0.8374 0.0000 34949.0283 -53355.6033 306.2017 -88304.6316 -53169.9359 307.2067 -11943.5117 298.6914 455944.3507 -35.0665 -34.4839 SMD 1968500 -23.219 -2.88056 -14.689 0 -0 26.5386 PRESSURE: 1968500 -12174.4 -146.431 -180.778 -146.431 -12365 -62.0149 -179.171 -92.5094 -13437.8 GPRESSURE: 1968500 307.96 -151.424 -39.1719 -183.527 183.073 -80.7476 -114.864 36.1754 -1548.59 PRESSAVG: 1968500 711.61 -67.5772 154.657 -67.5772 447.86 1.52421 155.924 -19.4481 -1094.54 GPRESSAVG: 1968500 719.969 -63.7477 165.673 -61.1646 445.463 -0.797405 155.131 -20.0333 -1098.06 ENERGY: 1968500 6299.0775 12301.2268 5022.6372 245.4523 -113538.4263 1130.0236 2.8314 0.0000 35238.7086 -53298.4689 308.7396 -88537.1775 -53104.3368 307.8039 -12659.0591 -352.5180 456866.4441 21.6422 22.4583 SMD 1968600 -23.1522 -3.10877 -14.5706 0 -0 18.2477 PRESSURE: 1968600 -11563.2 34.9723 282.057 34.9723 -12394.8 324.589 274.525 302.017 -13187.5 GPRESSURE: 1968600 1007.44 135.541 229.718 46.5043 151.513 304.889 141.143 125.161 -1051.36 PRESSAVG: 1968600 744.369 23.2474 22.0906 23.2474 439.374 -30.0306 18.6923 -59.4626 -1205.46 GPRESSAVG: 1968600 746.296 13.1072 10.6152 19.2145 439.92 -36.024 22.3116 -71.8399 -1201.42 ENERGY: 1968600 6382.1964 12218.7500 5041.0381 250.1487 -113579.6796 1254.4177 2.1288 0.0000 35153.9652 -53277.0346 307.9972 -88430.9998 -53095.7127 309.1390 -12381.8602 35.8645 456070.4147 -7.2389 -5.0693 SMD 1968700 -23.0202 -3.43563 -14.6662 0 -0 24.8193 PRESSURE: 1968700 -11197.6 -255.461 422.949 -255.461 -11905 -58.2142 411.422 -83.0826 -13351.1 GPRESSURE: 1968700 965.993 -248.618 210.39 -4.10698 295.381 -91.3955 169.427 136.015 -1217.07 PRESSAVG: 1968700 819.99 19.7729 88.0723 19.7729 439.147 -6.76118 76.2965 -31.3951 -1218.76 GPRESSAVG: 1968700 817.196 32.2445 92.7593 22.3234 434.58 1.5185 76.1087 -27.7427 -1215.5 ENERGY: 1968700 6332.6276 12280.9825 5070.4420 238.7547 -113598.4744 1273.3132 2.7730 0.0000 35192.8976 -53206.6838 308.3383 -88399.5814 -53021.8390 308.4180 -12151.2143 14.7677 457167.6010 13.4590 12.0907 SMD 1968800 -23.2377 -3.48047 -14.4578 0 -0 10.2711 PRESSURE: 1968800 -11655 17.6435 316.298 17.6435 -12329.4 208.431 301.916 191.907 -13299.4 GPRESSURE: 1968800 306.806 -47.5381 226.718 202.232 251.171 2.73 188.104 4.97534 -1300.59 PRESSAVG: 1968800 714.473 -21.6519 95.7932 -21.6519 350.808 -61.2618 82.7807 -79.9186 -1080.75 GPRESSAVG: 1968800 710.535 -17.32 92.8831 -28.7199 350.975 -63.5865 75.8323 -73.6337 -1086.64 ENERGY: 1968800 6393.9584 12275.2069 4993.7203 259.3920 -113458.3589 1178.7508 2.6993 0.0000 35101.8329 -53252.7980 307.5404 -88354.6310 -53067.3159 308.6522 -12427.9280 -247.5381 456772.4846 -5.1549 -8.3770 SMD 1968900 -23.6615 -3.40101 -14.4702 0 -0 11.0604 PRESSURE: 1968900 -11840.4 166.901 84.768 166.901 -11746.4 -222.461 72.2604 -234.655 -13326 GPRESSURE: 1968900 596.135 195.269 -21.2633 136.07 319.967 -354.602 -157.117 -171.624 -1134.18 PRESSAVG: 1968900 724.03 93.8285 154.397 93.8285 475.403 -24.3276 141.008 -40.5334 -1138.59 GPRESSAVG: 1968900 726.188 87.0913 152.905 91.5352 470.043 -18.2297 129.085 -43.629 -1136.18 ENERGY: 1968900 6406.9715 12152.4738 5083.8524 267.1719 -113635.9678 1346.1561 2.4956 0.0000 35097.0299 -53279.8166 307.4983 -88376.8465 -53105.4094 308.0565 -12304.2812 -72.6914 456733.3518 20.2823 20.0157 SMD 1969000 -24.332 -3.60666 -14.5265 0 -0 14.9014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1969000 -11655.7 101.333 434.299 101.333 -11874.7 -53.6503 415.24 -56.2851 -13188 GPRESSURE: 1969000 557.914 68.0159 288.521 72.1561 261.964 37.5045 208.625 -188.417 -1393.85 PRESSAVG: 1969000 638.067 61.5808 162.895 61.5808 495.802 -170.028 147.205 -175.887 -1205.46 GPRESSAVG: 1969000 635.013 58.9505 172.081 59.237 494.479 -170.724 158.572 -175.33 -1201.39 TIMING: 1969000 CPU: 45829.6, 0.023146/step Wall: 45829.6, 0.023146/step, 25.9171 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1969000 6425.9510 12256.9398 5002.1109 238.8231 -113578.6498 1244.8716 2.7449 0.0000 35131.7820 -53275.4265 307.8028 -88407.2085 -53097.8125 308.9778 -12239.4914 -191.3252 455974.3086 -23.8623 -23.9671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1969000 WRITING COORDINATES TO DCD FILE AT STEP 1969000 WRITING COORDINATES TO RESTART FILE AT STEP 1969000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1969000 FINISHED WRITING RESTART VELOCITIES SMD 1969100 -24.5245 -3.76387 -15.0685 0 -0 52.4899 PRESSURE: 1969100 -11486 28.4875 283.686 28.4875 -11575.4 -367.76 287.99 -377.951 -13321.6 GPRESSURE: 1969100 714.422 98.1692 141.456 -156.353 615.852 -499.807 238.167 -244.59 -1368.02 PRESSAVG: 1969100 699.742 105.782 122.663 105.782 499.988 -89.0701 115.975 -95.1587 -1224.89 GPRESSAVG: 1969100 700.412 99.1919 116.674 113.234 497.376 -87.413 119.833 -95.8615 -1223.07 ENERGY: 1969100 6432.6893 12276.8294 4997.0756 253.7976 -113462.4115 1190.9132 0.9432 0.0000 35032.5022 -53277.6609 306.9330 -88310.1631 -53093.9052 308.3506 -12127.6443 -12.5826 457313.9182 -8.3852 -8.4268 SMD 1969200 -24.5689 -3.95141 -15.1715 0 -0 59.5817 PRESSURE: 1969200 -11711.7 -316.984 195.777 -316.984 -11682.6 -476.603 200.42 -489.348 -13378.7 GPRESSURE: 1969200 498.484 -166.872 -76.3017 -179.99 620.876 -376.282 207.617 -329.466 -1152.69 PRESSAVG: 1969200 696.113 15.165 77.0177 15.165 412.733 -90.9586 71.2479 -100.954 -1170.31 GPRESSAVG: 1969200 698.532 26.7616 69.421 15.8098 421.53 -95.3555 70.1292 -107.769 -1171.51 ENERGY: 1969200 6300.3876 12290.0194 5043.5058 241.8136 -113816.0069 1397.4036 1.5857 0.0000 35284.8829 -53256.4085 309.1442 -88541.2913 -53060.3051 308.3534 -12257.6651 -11.1101 457327.8624 -20.4870 -17.1485 SMD 1969300 -24.4225 -4.12538 -14.8789 0 -0 39.1796 PRESSURE: 1969300 -10878.1 -240.07 312.454 -240.07 -11755.7 -174.148 299.302 -177.584 -13164.3 GPRESSURE: 1969300 1053.81 -3.84282 163.329 -75.0789 365.83 -18.65 101.666 73.6676 -1217.98 PRESSAVG: 1969300 688.218 -35.1444 112.351 -35.1444 405.608 -52.9116 103.9 -59.7376 -1158.31 GPRESSAVG: 1969300 691.393 -34.2955 127.671 -40.6001 402.414 -61.7251 95.8486 -48.2583 -1163.55 ENERGY: 1969300 6332.8700 12279.4804 5022.1283 235.0331 -113496.6279 1227.2673 1.1008 0.0000 35171.0945 -53227.6534 308.1473 -88398.7480 -53038.0144 308.8209 -11932.7212 67.2229 456088.0913 -21.4962 -23.2472 SMD 1969400 -24.5544 -4.21065 -14.6256 0 -0 21.5109 PRESSURE: 1969400 -11286.2 0.633888 108.314 0.633888 -11536.8 -151.374 96.1112 -151.799 -13427.8 GPRESSURE: 1969400 633.251 15.9491 98.7772 209.331 501.307 13.5906 126.947 115.66 -1291.12 PRESSAVG: 1969400 816.311 0.973771 165.199 0.973771 387.335 -28.55 158.109 -35.3983 -1147.92 GPRESSAVG: 1969400 812.417 -2.9455 158.522 7.54631 379.887 -30.4532 161.246 -36.9438 -1137.32 ENERGY: 1969400 6337.6510 12313.6858 5040.4314 244.2020 -113388.8670 1147.2050 1.9233 0.0000 35087.6684 -53216.1001 307.4163 -88303.7685 -53027.9478 308.4932 -12083.5715 -52.1877 455963.0910 18.5762 18.3289 SMD 1969500 -24.364 -4.38334 -14.6139 0 -0 20.6274 PRESSURE: 1969500 -11497.1 -69.5652 27.8795 -69.5652 -11843.3 -188.056 15.8647 -184.342 -13319.6 GPRESSURE: 1969500 867.434 -222.78 172.507 -68.0615 507.449 27.8096 109.547 -68.4553 -1038.7 PRESSAVG: 1969500 700.257 -10.4371 258.677 -10.4371 469.303 -60.7359 244.257 -59.1465 -1196.91 GPRESSAVG: 1969500 702.66 -13.1805 270.271 -11.1079 480.811 -52.3856 248.767 -63.3715 -1195.7 ENERGY: 1969500 6389.5993 12105.2572 4993.4162 246.6415 -113484.7874 1262.3503 1.0808 0.0000 35257.1536 -53229.2884 308.9013 -88486.4420 -53046.8586 308.4036 -12220.0039 112.0606 456075.5579 -9.1173 -4.0775 SMD 1969600 -24.3575 -3.7772 -14.2014 0 0 -8.10397 PRESSURE: 1969600 -11512.4 -61.5376 188.56 -61.5376 -11182.4 149.676 175.557 161.13 -12825.5 GPRESSURE: 1969600 867.351 -119.74 129.141 84.2749 729.809 134.341 198.437 103.969 -728.329 PRESSAVG: 1969600 583.721 -46.7877 170.527 -46.7877 426.227 97.6879 159.011 104.326 -1043.12 GPRESSAVG: 1969600 577.651 -46.6839 162.83 -49.2859 426.138 95.4085 161.627 101.933 -1050.75 ENERGY: 1969600 6322.8795 12203.0283 5007.0156 253.3669 -113543.5789 1298.1418 1.3042 0.0000 35209.8903 -53247.9524 308.4872 -88457.8427 -53063.9957 308.6205 -11840.1085 289.6102 455705.7822 -11.0576 -15.6530 SMD 1969700 -24.0278 -3.26751 -13.7759 0 0 -37.7351 PRESSURE: 1969700 -11762.2 -236.052 240.165 -236.052 -11721 -214.4 232.983 -207.957 -13163.3 GPRESSURE: 1969700 855.518 -262.493 293.357 -236.87 465.045 -63.1426 112.781 -152.169 -640.246 PRESSAVG: 1969700 537.184 -103.106 181.291 -103.106 555.867 26.6179 179.147 30.0851 -1068.07 GPRESSAVG: 1969700 536.463 -106.742 173.919 -94.9656 553.678 25.168 165.707 39.8286 -1073.19 ENERGY: 1969700 6416.3460 12169.1397 5000.6253 266.7226 -113537.8903 1462.5760 1.0079 0.0000 34956.5611 -53264.9116 306.2676 -88221.4726 -53080.2671 307.4576 -12215.4842 226.7725 455904.7554 8.3279 5.6495 SMD 1969800 -23.4508 -3.19457 -13.5948 0 0 -50.3839 PRESSURE: 1969800 -11397 -149.782 -135.409 -149.782 -11911.3 -75.1294 -140.158 -82.1845 -13619.4 GPRESSURE: 1969800 538.795 -121.347 -122.688 -151.42 276.918 77.3245 -2.62155 -173.104 -1382.3 PRESSAVG: 1969800 702.731 -7.51626 73.0712 -7.51626 508.981 -84.179 69.2279 -82.1621 -1244.22 GPRESSAVG: 1969800 705.381 -3.50651 72.4145 -12.387 512.091 -79.7658 77.8577 -79.5406 -1242.83 ENERGY: 1969800 6367.7692 12209.9938 4979.8373 248.6237 -113360.4323 1237.8443 1.0806 0.0000 35110.8767 -53204.4068 307.6197 -88315.2835 -53019.1549 309.0048 -12309.2217 -188.8624 456460.7564 -10.8345 -8.4529 SMD 1969900 -23.2965 -3.81569 -14.1581 0 0 -11.3193 PRESSURE: 1969900 -11274 123.762 246.807 123.762 -12063.6 -668.004 246.67 -667.086 -12728.7 GPRESSURE: 1969900 589.57 213.814 -104.574 63.1481 511.42 -444.969 -32.3319 -294.592 -564.275 PRESSAVG: 1969900 779.118 -60.7791 226.019 -60.7791 468.688 -62.2306 226.891 -65.106 -1168.21 GPRESSAVG: 1969900 778.427 -60.8646 236.977 -52.3893 468.684 -56.398 219.425 -72.5061 -1168.49 ENERGY: 1969900 6285.7236 12256.5520 4990.8300 233.1692 -113564.3715 1308.8481 0.7599 0.0000 35257.0594 -53231.4292 308.9004 -88488.4886 -53039.0413 308.3608 -12022.1208 178.9050 456578.9069 26.5324 26.2055 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1970000 -24.0963 -4.2014 -14.7851 0 -0 32.1741 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1970000 -11035.9 -300.177 383.78 -300.177 -12416.6 66.933 379.21 64.8036 -13165.9 GPRESSURE: 1970000 770.27 -275.426 57.8545 -184.533 229.19 34.1628 160.281 -79.0216 -1166.88 PRESSAVG: 1970000 677.371 -47.062 204.867 -47.062 409.942 -132.59 203.118 -135.449 -1138.58 GPRESSAVG: 1970000 680.757 -36.7092 194.652 -65.6846 405.131 -138.53 215.149 -141.198 -1133.35 TIMING: 1970000 CPU: 45852.8, 0.0232443/step Wall: 45852.8, 0.0232443/step, 26.0207 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970000 6332.4748 12170.7458 5045.0841 236.2342 -113340.6746 1035.9679 1.4267 0.0000 35252.0929 -53266.6481 308.8569 -88518.7410 -53077.6225 308.6796 -12206.1325 -55.8050 457031.4142 -17.0900 -15.8209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1970000 WRITING COORDINATES TO DCD FILE AT STEP 1970000 WRITING COORDINATES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART VELOCITIES SMD 1970100 -24.6147 -4.11228 -15.3312 0 -0 70.0482 PRESSURE: 1970100 -11235.7 -92.396 550.468 -92.396 -12219.4 94.9639 551.716 91.8662 -13984 GPRESSURE: 1970100 356.204 -160.012 283.356 -41.4642 -86.7928 -65.0059 189.585 -57.0804 -1887.13 PRESSAVG: 1970100 753.878 -17.45 174.204 -17.45 343.007 -38.7755 167.481 -40.5734 -1175.46 GPRESSAVG: 1970100 761.333 -21.0428 174.74 -5.73262 340.275 -33.5255 167.062 -41.6691 -1180.05 ENERGY: 1970100 6436.3993 12234.2908 4991.2303 234.4151 -113334.0456 947.9335 1.9992 0.0000 35245.5802 -53242.1972 308.7999 -88487.7774 -53058.7831 308.2549 -12479.6886 -539.2397 457045.0831 -26.1922 -26.1469 SMD 1970200 -24.1596 -4.48654 -15.7953 0 -0 102.223 PRESSURE: 1970200 -10442.8 -158.221 592.481 -158.221 -11587.5 -108.621 587.273 -109.223 -13251.2 GPRESSURE: 1970200 1220.3 -178.476 402.435 -167.631 439.006 103.892 298.504 105.597 -1129.98 PRESSAVG: 1970200 927.357 -38.7729 145.12 -38.7729 348.582 -149.553 137.401 -148.74 -1267.73 GPRESSAVG: 1970200 919.354 -39.2 150.336 -40.2707 352.864 -154.054 127.489 -144.056 -1267.16 ENERGY: 1970200 6322.0941 12359.2252 5055.3990 237.4875 -113468.1746 1246.7421 1.7589 0.0000 35004.5465 -53240.9212 306.6881 -88245.4677 -53060.5023 308.5795 -11760.4859 176.4416 455532.6645 2.7372 1.6869 SMD 1970300 -23.4994 -4.68184 -16.0178 0 -0 117.615 PRESSURE: 1970300 -10757.5 65.8768 189.678 65.8768 -12071.2 -3.95313 169.061 -7.48912 -13836.3 GPRESSURE: 1970300 1305.9 111.893 243.836 -137.65 609.621 -14.0245 314.416 -40.8455 -1190.2 PRESSAVG: 1970300 929.602 -6.51523 199.683 -6.51523 281.461 -41.75 190.236 -41.3785 -1264.44 GPRESSAVG: 1970300 940.127 -8.1934 199.202 -13.2307 293.17 -45.939 203.746 -39.9692 -1263.15 ENERGY: 1970300 6403.6071 12330.4529 5001.7093 259.3467 -113703.5931 1293.3527 1.4719 0.0000 35136.5503 -53277.1023 307.8446 -88413.6526 -53097.0668 308.3575 -12221.6420 241.7732 454472.9521 -17.7937 -9.9506 SMD 1970400 -23.2153 -4.85662 -15.8571 0 -0 106.379 PRESSURE: 1970400 -11486.7 -459.646 344.128 -459.646 -11932 198.427 330.257 201.469 -12913.7 GPRESSURE: 1970400 709.136 -133.142 442.89 -288.408 568.982 -6.69854 339.349 -2.72126 -470.987 PRESSAVG: 1970400 854.131 -25.4304 162.537 -25.4304 444.349 -80.9365 141.996 -81.3713 -1233.22 GPRESSAVG: 1970400 856.357 -34.3996 161.403 -22.6485 439.196 -75.8353 134.142 -83.3117 -1241.63 ENERGY: 1970400 6308.6956 12178.1388 5061.3341 237.5350 -113548.6214 1277.3443 1.1996 0.0000 35292.2876 -53192.0862 309.2091 -88484.3738 -53006.8244 309.7567 -12110.7904 269.0437 454507.7139 21.7541 17.9729 SMD 1970500 -23.2154 -5.0461 -15.8971 0 -0 109.089 PRESSURE: 1970500 -11460 5.13232 226.84 5.13232 -12506.9 -270.105 212.598 -264.421 -13731 GPRESSURE: 1970500 640.58 -45.4382 164.16 -168.36 41.2167 -195.399 70.1547 -174.988 -1456.45 PRESSAVG: 1970500 831.685 -75.076 203.563 -75.076 320.44 -110.692 192.419 -106.178 -1213.42 GPRESSAVG: 1970500 826.135 -71.3975 201.247 -76.7535 317.513 -114.774 179.339 -110.944 -1208.2 ENERGY: 1970500 6370.5590 12180.8240 5055.8919 243.0039 -113281.7051 874.1355 2.4467 0.0000 35394.8329 -53160.0112 310.1075 -88554.8441 -52972.5639 308.7710 -12565.9518 -258.2172 455669.1845 -20.4317 -21.5178 SMD 1970600 -23.2806 -4.9817 -15.4607 0 -0 78.6959 PRESSURE: 1970600 -10761.2 -297.105 276.999 -297.105 -11697.7 -417.264 269.118 -420.119 -13348.4 GPRESSURE: 1970600 1523.51 -85.4658 240.767 -39.5724 667.082 -329.566 286.298 -95.1863 -1010.78 PRESSAVG: 1970600 941.885 -121.542 207.607 -121.542 313.425 -103.818 196.134 -101.288 -1205.19 GPRESSAVG: 1970600 935.322 -120.221 208.57 -113.028 313.901 -93.5644 213.973 -104.954 -1200.72 ENERGY: 1970600 6481.1770 12232.2073 5078.2149 248.0160 -113740.4434 1364.3141 1.4278 0.0000 35128.3217 -53206.7645 307.7725 -88335.0862 -53019.4566 308.7541 -11935.7678 393.2705 454146.6576 16.7059 16.1664 SMD 1970700 -23.5481 -4.90598 -15.4565 0 -0 78.3378 PRESSURE: 1970700 -11466.2 -254.614 382.361 -254.614 -12579 -23.3041 376.304 -28.0095 -14057.9 GPRESSURE: 1970700 824.742 -68.049 139.117 -127.884 -66.3919 61.8743 323.586 18.4021 -1570.07 PRESSAVG: 1970700 881.592 -4.25792 223.515 -4.25792 318.67 -10.3759 219.701 -14.9266 -1218.7 GPRESSAVG: 1970700 883.358 -10.5149 225.864 -15.9375 304.748 -5.68942 212.711 -10.1704 -1220.16 ENERGY: 1970700 6544.4138 12055.1802 5061.2692 251.8635 -113607.3275 1177.8230 1.1477 0.0000 35296.6026 -53219.0274 309.2469 -88515.6300 -53033.6761 308.9895 -12701.0377 -270.5717 454530.4934 -6.1475 -10.6863 SMD 1970800 -23.7331 -4.74104 -15.2727 0 -0 65.4987 PRESSURE: 1970800 -11132.2 -406.685 310.045 -406.685 -11368.5 -185.126 305.625 -188.547 -13510.3 GPRESSURE: 1970800 1005.67 -327.839 155.655 -304.931 697.203 -14.0894 196.587 -166.882 -1175.24 PRESSAVG: 1970800 947.897 -118.121 182.793 -118.121 350.55 -29.9831 179.051 -33.824 -1339.17 GPRESSAVG: 1970800 942.143 -118.067 181.522 -120.08 358.358 -41.091 178.655 -33.2661 -1338.75 ENERGY: 1970800 6396.0916 12227.5827 5134.1198 231.9511 -113327.4584 981.8705 2.6469 0.0000 35199.3264 -53153.8694 308.3946 -88353.1958 -52972.7900 308.4839 -12003.6447 175.8794 453156.9793 -13.5747 -12.7486 SMD 1970900 -24.4001 -4.06975 -15.0551 0 -0 50.3085 PRESSURE: 1970900 -11553 -339.127 -104.299 -339.127 -11842.7 141.176 -102.348 137.226 -13972 GPRESSURE: 1970900 736.474 -202.968 29.0926 -308.096 -57.3319 133.787 -0.90953 119.009 -1572.14 PRESSAVG: 1970900 976.829 -146.216 197.988 -146.216 416.095 -40.4609 196.407 -43.2696 -1301.71 GPRESSAVG: 1970900 987.057 -145.777 197.186 -143.622 417.619 -46.7323 201.712 -42.743 -1310.84 ENERGY: 1970900 6386.1363 12337.1017 5070.5563 254.8880 -113338.7505 880.3990 2.4499 0.0000 35264.6132 -53142.6061 308.9666 -88407.2193 -52956.3664 309.5406 -12455.8628 -297.6661 454176.8833 30.4035 31.2776 SMD 1971000 -24.1461 -3.58584 -15.2649 0 -0 64.8144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1971000 -11329.7 -258.552 43.8588 -258.552 -11677.4 146.174 48.9894 141.408 -13990.1 GPRESSURE: 1971000 659.285 -132.308 133.121 -324.575 185.244 218.362 96.3553 195.362 -1584.34 PRESSAVG: 1971000 838.721 -16.8899 208.836 -16.8899 364.351 -98.1043 211.423 -104.145 -1223.89 GPRESSAVG: 1971000 830.071 -2.03133 209.857 -17.743 367.189 -90.8217 213.367 -97.9382 -1221.13 TIMING: 1971000 CPU: 45875.9, 0.0230826/step Wall: 45875.9, 0.0230826/step, 25.8332 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1971000 6382.0879 12235.0948 5066.5485 242.5378 -113124.1764 910.4301 1.3769 0.0000 35183.1751 -53102.9253 308.2531 -88286.1004 -52912.0149 309.0340 -12332.3980 -246.6024 454977.4682 -6.9391 -7.9566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1971000 WRITING COORDINATES TO DCD FILE AT STEP 1971000 WRITING COORDINATES TO RESTART FILE AT STEP 1971000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1971000 FINISHED WRITING RESTART VELOCITIES SMD 1971100 -24.0136 -3.96584 -14.7585 0 -0 29.5612 PRESSURE: 1971100 -11015.4 67.5384 217.341 67.5385 -11584.1 -260.104 217.51 -275.403 -12660.7 GPRESSURE: 1971100 1048.64 81.3507 -86.9933 -26.2983 395.406 -111.417 197.98 -107.81 -768.961 PRESSAVG: 1971100 839.277 -120.397 135.104 -120.397 394.45 -11.9934 139.03 -20.4828 -1331.59 GPRESSAVG: 1971100 830.879 -122.877 129.393 -117.254 389.724 -25.6225 131.441 -10.909 -1317.44 ENERGY: 1971100 6383.0687 12242.0115 5106.9180 258.7956 -113189.3147 1001.9379 2.0094 0.0000 35090.1074 -53104.4664 307.4377 -88194.5737 -52917.4810 308.9157 -11753.3886 225.0266 454990.4426 -32.6197 -32.2787 SMD 1971200 -23.918 -4.01623 -14.7313 0 -0 27.6053 PRESSURE: 1971200 -11730.4 -397.033 -159.393 -397.033 -11554.3 -200.973 -175.672 -217.984 -13121.2 GPRESSURE: 1971200 474.38 -235.586 -148.478 -133.706 655.242 -200.481 -163.797 -256.274 -1161.03 PRESSAVG: 1971200 702.651 -132.895 126.419 -132.895 419.097 -91.3754 121.655 -107.453 -1066.84 GPRESSAVG: 1971200 713.572 -144.483 124.675 -128.238 423.295 -76.7219 118.773 -116.381 -1080.36 ENERGY: 1971200 6431.3344 12271.9702 5041.0857 262.2565 -113602.4924 1230.5843 2.2715 0.0000 35278.4283 -53084.5615 309.0876 -88362.9898 -52893.1681 309.0082 -12135.3151 -10.4694 454406.2596 18.3039 18.8360 SMD 1971300 -24.2287 -4.44012 -15.3015 0 -0 67.1494 PRESSURE: 1971300 -11177.4 12.8719 217.01 12.8719 -11531.4 115.439 203.652 107.534 -13189.5 GPRESSURE: 1971300 1092.75 -8.43173 7.61073 56.0813 575.725 94.638 2.78103 90.8571 -1137.35 PRESSAVG: 1971300 726.975 -6.4071 93.6044 -6.4071 520.634 -15.1516 79.2725 -24.1162 -1273.43 GPRESSAVG: 1971300 727.425 -3.61831 99.7211 -9.15242 519.556 -23.7075 96.2876 -25.4672 -1260.48 ENERGY: 1971300 6398.3985 12190.9230 5064.7952 254.3445 -113514.5032 1280.8616 1.1577 0.0000 35337.0765 -52986.9462 309.6015 -88324.0227 -52806.2505 309.9913 -11966.0976 177.0415 455117.5201 -8.6085 -4.5002 SMD 1971400 -24.1755 -4.37287 -15.0921 0 -0 52.5329 PRESSURE: 1971400 -11690.2 49.3814 529.092 49.3814 -11857.3 -49.9041 528.207 -50.5743 -13254.5 GPRESSURE: 1971400 584.05 29.3487 356.57 151.797 335.936 4.88539 307.095 -44.2348 -1321.37 PRESSAVG: 1971400 754.329 -26.5661 167.551 -26.5661 414.711 41.2726 163.247 38.0583 -1134.16 GPRESSAVG: 1971400 753.916 -19.2134 168.569 -25.4205 418.85 42.3464 152.267 32.5546 -1137.33 ENERGY: 1971400 6493.7483 12135.3415 5070.3686 255.8803 -113433.7803 1308.4573 1.4061 0.0000 35118.2941 -53050.2840 307.6847 -88168.5782 -52871.6534 309.3651 -12267.3120 -133.7937 456430.1147 11.6266 11.8117 SMD 1971500 -24.189 -4.91911 -15.1596 0 -0 57.1565 PRESSURE: 1971500 -11612.5 243.848 96.3952 243.848 -12248.5 92.9657 93.0779 90.0562 -13694.1 GPRESSURE: 1971500 714.37 206.151 312.278 255.801 7.77459 45.787 265.687 -138.921 -1412.92 PRESSAVG: 1971500 791.606 -22.0768 209.694 -22.0768 304.336 64.9726 205.198 63.7901 -1141.13 GPRESSAVG: 1971500 794.644 -25.4541 206.715 -23.1495 300.75 63.0904 214.852 83.3113 -1142.08 ENERGY: 1971500 6424.8661 12181.2053 5066.7028 257.9659 -113519.0132 1330.4461 1.2530 0.0000 35153.0996 -53103.4744 307.9896 -88256.5740 -52915.9151 309.8325 -12518.3664 -230.2596 455974.4946 -15.0624 -15.5616 SMD 1971600 -24.4043 -4.7024 -15.1671 0 -0 57.6035 PRESSURE: 1971600 -11429.1 243.644 50.8403 243.644 -11366.3 292.369 55.3106 290.185 -12920.1 GPRESSURE: 1971600 1040.28 259.668 207.847 199.576 726.938 120.289 239.531 -62.2022 -724.311 PRESSAVG: 1971600 661.194 90.4925 224.295 90.4925 443.375 32.875 222.973 27.6485 -1191.12 GPRESSAVG: 1971600 650.089 92.804 231.741 92.605 444.686 40.5461 205.468 14.9801 -1189.17 ENERGY: 1971600 6428.3399 12284.8662 5037.1501 243.3493 -113252.5964 1059.6744 0.8022 0.0000 35088.8271 -53109.5872 307.4265 -88198.4143 -52928.4479 308.5390 -11905.1409 347.6344 456550.7255 -28.8508 -31.4648 SMD 1971700 -24.5255 -4.67035 -15.2579 0 -0 63.841 PRESSURE: 1971700 -12074.9 -44.4798 64.6432 -44.4798 -12103.1 129.718 79.0156 135.164 -13855.1 GPRESSURE: 1971700 198.061 75.7872 98.0186 158.444 -18.6349 -47.0711 174.913 -10.5459 -1640.71 PRESSAVG: 1971700 839.666 91.8641 87.9866 91.8641 480.643 3.01259 97.4942 2.24201 -1206.08 GPRESSAVG: 1971700 844.66 85.1362 87.8794 94.594 475.693 -1.28652 106.626 0.752639 -1204.27 ENERGY: 1971700 6521.1074 12161.6256 5034.2789 250.6582 -113393.5157 1091.2076 1.5264 0.0000 35272.6874 -53060.4241 309.0373 -88333.1115 -52874.0336 308.8102 -12677.7092 -487.0941 455339.0869 38.0761 38.6937 SMD 1971800 -24.6303 -4.25206 -15.3134 0 -0 67.6336 PRESSURE: 1971800 -11239.3 42.0124 428.048 42.0124 -11689.2 -185.711 438.973 -179.965 -13732.6 GPRESSURE: 1971800 749.801 -81.3256 282.532 92.2296 655.77 -83.1878 302.074 -306.702 -1387.17 PRESSAVG: 1971800 730.802 156.636 160.971 156.636 436.956 -97.8554 175.35 -92.4398 -1251.91 GPRESSAVG: 1971800 732.802 147.989 140.645 152.41 440.115 -98.8004 173.536 -82.9964 -1257.59 ENERGY: 1971800 6383.6776 12168.8707 5047.5642 259.5347 -113360.3168 1089.6798 2.5616 0.0000 35283.8000 -53124.6283 309.1347 -88408.4283 -52937.8282 309.1426 -12220.3841 6.1329 455406.2835 -28.0522 -28.2241 SMD 1971900 -24.377 -4.05632 -15.5959 0 -0 87.1907 PRESSURE: 1971900 -11324.9 -96.9869 69.8847 -96.9869 -11437.5 -300.686 67.9175 -295.566 -12676.9 GPRESSURE: 1971900 972.55 27.001 215.442 112.625 897.96 -51.7247 38.0369 -81.8371 -708.462 PRESSAVG: 1971900 748.114 85.2282 135.126 85.2282 507.582 -145.561 133.046 -138.324 -1281.15 GPRESSAVG: 1971900 751.836 95.6111 147.369 86.8462 507.252 -140.21 125.305 -148.061 -1279.06 ENERGY: 1971900 6422.8471 12176.4373 5026.1841 242.3313 -113805.2771 1631.3935 3.2832 0.0000 35281.4514 -53021.3492 309.1141 -88302.8006 -52835.5584 308.9099 -11813.0777 387.3494 455311.4049 -8.4848 -6.6574 SMD 1972000 -24.3353 -3.75007 -15.3159 0 -0 67.6664 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1972000 -12189.2 392.847 52.513 392.847 -12119.7 -553.884 50.0435 -548.715 -12930.4 GPRESSURE: 1972000 261.282 184.367 238.846 135.565 162.278 -243.553 212.664 -345.161 -1348.57 PRESSAVG: 1972000 723.166 271.234 102.88 271.234 441.921 -139.159 99.9901 -136.58 -1138.51 GPRESSAVG: 1972000 723.494 266.314 98.7413 262.529 441.01 -140.57 114.916 -139.699 -1146.71 TIMING: 1972000 CPU: 45899.1, 0.0232206/step Wall: 45899.1, 0.0232206/step, 25.9813 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1972000 6317.4784 12304.6129 5001.9709 268.0368 -113460.3363 1183.2250 3.0112 0.0000 35397.3255 -52984.6757 310.1294 -88382.0012 -52792.8960 309.2364 -12413.0825 -308.3360 456522.8542 8.8575 5.9321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1972000 WRITING COORDINATES TO DCD FILE AT STEP 1972000 WRITING COORDINATES TO RESTART FILE AT STEP 1972000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1972000 FINISHED WRITING RESTART VELOCITIES SMD 1972100 -23.7371 -3.94977 -14.9889 0 -0 44.8774 PRESSURE: 1972100 -11137.2 292.224 183.004 292.224 -11822.9 -514.033 183.967 -509.571 -13903 GPRESSURE: 1972100 742.889 147.983 192.112 216.821 357.509 -151.196 307.217 -107.453 -1830 PRESSAVG: 1972100 690.311 141.938 174.048 141.938 547.18 -212.111 173.425 -212.315 -1283.01 GPRESSAVG: 1972100 689.847 135.12 184.169 145.798 554.101 -211.125 159.622 -219.111 -1280.06 ENERGY: 1972100 6430.5001 12181.0148 4984.8115 236.7348 -113295.3741 1154.1901 2.1375 0.0000 35255.1394 -53050.8459 308.8836 -88305.9853 -52859.9776 310.0514 -12287.6926 -243.1992 456677.7218 -15.1730 -12.0365 SMD 1972200 -23.2418 -4.02394 -14.5186 0 -0 12.1308 PRESSURE: 1972200 -11034.6 454.713 -212.48 454.713 -11386.4 -173.821 -215.64 -173.66 -13227.1 GPRESSURE: 1972200 1131.25 324.721 17.472 155.675 1014.77 -63.8088 -149.871 -31.0929 -865.721 PRESSAVG: 1972200 780.29 140.228 127.067 140.228 548.525 -105.366 125.716 -98.8761 -1330.62 GPRESSAVG: 1972200 779.761 149.219 116.063 138.228 544.96 -110.376 138.225 -89.2055 -1324.55 ENERGY: 1972200 6378.3905 12127.0626 5036.5571 230.9016 -113307.0556 1235.2729 2.0517 0.0000 35360.8600 -52935.9591 309.8099 -88296.8192 -52746.7541 309.3390 -11882.6738 426.7645 455423.3186 -0.6010 0.0567 LDB: ============= START OF LOAD BALANCING ============== 45948.1 LDB: ============== END OF LOAD BALANCING =============== 45948.1 SMD 1972300 -22.8509 -3.95388 -14.4395 0 -0 6.56464 PRESSURE: 1972300 -11775.9 257.665 -138.485 257.665 -11787.6 8.60824 -151.043 16.5232 -13389.1 GPRESSURE: 1972300 811.342 78.4494 -198.77 -79.3378 637.948 -17.9899 1.16319 19.2948 -1077.64 PRESSAVG: 1972300 777.988 216.527 76.5422 216.527 364.218 -232.345 71.4709 -227.291 -1202.68 GPRESSAVG: 1972300 769.273 207.353 74.5416 217.35 364.9 -228.673 68.225 -216.66 -1201.08 ENERGY: 1972300 6412.2253 12264.4560 4987.9048 249.4118 -113526.7493 1296.7860 2.4989 0.0000 35408.9611 -52904.5055 310.2313 -88313.4666 -52716.4582 309.9813 -12317.5419 123.8848 455236.9173 -20.1584 -22.3029 LDB: ============= START OF LOAD BALANCING ============== 45950.4 LDB: TIME 45950.5 LOAD: AVG 1.55075 MAX 1.60527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26606 LDB: TIME 45950.5 LOAD: AVG 1.55075 MAX 1.60527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26606 LDB: ============== END OF LOAD BALANCING =============== 45950.5 SMD 1972400 -22.9025 -3.93726 -14.5342 0 -0 13.0768 PRESSURE: 1972400 -11033.9 354.543 123.598 354.543 -12071.8 -18.8514 117.15 -5.46479 -13410.8 GPRESSURE: 1972400 991.745 79.0222 25.4755 20.9644 152.229 -95.8541 15.0883 -12.1515 -1301.04 PRESSAVG: 1972400 839.273 194.24 -26.2989 194.24 536.019 -31.6485 -34.3244 -18.267 -1373.97 GPRESSAVG: 1972400 843.854 196.893 -29.3387 193.205 522.538 -25.8359 -28.3246 -20.8652 -1373.8 ENERGY: 1972400 6377.0955 12190.1766 5022.5448 251.6084 -113546.4391 1382.8045 1.4510 0.0000 35444.0772 -52876.6811 310.5390 -88320.7583 -52685.6302 309.9233 -12172.1457 -52.3563 456355.0292 0.4413 -2.4682 SMD 1972500 -23.3325 -3.88025 -14.6223 0 -0 19.1266 PRESSURE: 1972500 -11515.3 -43.5305 -112.392 -43.5305 -12134.5 -275.737 -114.27 -261.821 -13958.9 GPRESSURE: 1972500 405.166 -25.7876 -197.076 56.0022 -2.51109 -167.454 -181.879 -161.012 -1732.98 PRESSAVG: 1972500 806.272 146.21 71.4378 146.21 378.456 -38.2401 63.5783 -25.8978 -1237.36 GPRESSAVG: 1972500 806.243 149.055 83.9794 152.424 383.519 -45.0714 57.1535 -34.5967 -1236.38 ENERGY: 1972500 6460.9361 12107.2040 5020.8653 250.8717 -113217.2035 1239.0633 1.3327 0.0000 35323.0204 -52813.9099 309.4783 -88136.9303 -52628.6061 310.7981 -12536.2566 -443.4418 457896.0152 -17.5443 -15.5393 SMD 1972600 -23.8295 -3.55289 -14.354 0 -0 0.413404 PRESSURE: 1972600 -11306.7 -69.5976 133.362 -69.5976 -11854.4 -324.146 128.189 -312.616 -14172.9 GPRESSURE: 1972600 708.892 -107.034 131.277 -104.719 374.586 -263.553 219.579 -199.468 -1776.9 PRESSAVG: 1972600 845.864 129.017 57.6675 129.017 487.296 -61.5025 57.6675 -48.3018 -1307.32 GPRESSAVG: 1972600 849.119 125.581 50.231 121.22 496.119 -57.6466 60.9925 -40.608 -1308.52 ENERGY: 1972600 6361.0810 12223.8926 5068.4452 257.1836 -113364.9997 1238.8008 0.6252 0.0000 35305.4834 -52909.4879 309.3247 -88214.9713 -52721.4541 309.7853 -12444.6599 -231.1397 456352.2871 8.6137 12.2380 SMD 1972700 -23.5727 -3.93754 -13.8117 0 0 -37.3323 PRESSURE: 1972700 -11687.2 80.9439 -367.548 80.9439 -11601 -139.416 -367.551 -135.156 -13596.3 GPRESSURE: 1972700 563.727 243.524 -218.704 64.7374 419.32 101.511 -243.281 -205.759 -1374.37 PRESSAVG: 1972700 792.105 33.1419 -16.0286 33.1419 523.467 -67.5598 -20.0233 -55.9398 -1310.1 GPRESSAVG: 1972700 788.362 44.206 -12.8124 33.7643 529.847 -68.1436 -14.9313 -58.2515 -1309.66 ENERGY: 1972700 6423.0012 12114.7728 5065.0088 270.3474 -113416.1562 1198.9029 0.7090 0.0000 35491.6104 -52851.8037 310.9554 -88343.4141 -52665.0230 309.7303 -12294.8182 -130.4408 456253.1982 1.8250 2.8501 SMD 1972800 -23.2336 -4.48862 -13.9632 0 0 -26.8767 PRESSURE: 1972800 -11530.4 73.1167 -72.2041 73.1167 -11210.5 -254.689 -64.3237 -264.356 -13390.8 GPRESSURE: 1972800 838.047 137.334 16.378 85.2941 857.643 -99.5519 -21.1954 -169.088 -1215.83 PRESSAVG: 1972800 795.629 73.4756 -17.3726 73.4756 484.131 -115.76 -13.8048 -120.252 -1294.69 GPRESSAVG: 1972800 796.632 72.8964 -9.99039 80.8359 479.173 -115.717 -19.9469 -112.642 -1299.57 ENERGY: 1972800 6411.0992 12100.8774 5008.9926 248.4278 -113289.4662 1241.6709 0.5166 0.0000 35424.6807 -52853.2010 310.3690 -88277.8817 -52664.9487 310.2011 -12043.9174 159.9545 455384.6521 -4.9753 -7.9221 SMD 1972900 -23.5255 -4.49414 -14.3945 0 -0 3.01906 PRESSURE: 1972900 -11961.5 369.318 241.517 369.318 -11217.9 -439.611 243.044 -451.27 -13480.6 GPRESSURE: 1972900 546.635 118.758 269.078 51.1067 717.498 -385.96 379.332 -232.674 -1250.79 PRESSAVG: 1972900 746.934 113.12 -29.5779 113.12 490.663 -196.304 -24.896 -208.647 -1206.63 GPRESSAVG: 1972900 752.476 105.018 -40.77 112.8 477.843 -196.054 -20.7997 -210.796 -1201.98 ENERGY: 1972900 6345.6386 12265.5319 5036.3301 240.2295 -113403.6351 1146.3169 1.0481 0.0000 35501.3225 -52867.2175 311.0405 -88368.5400 -52679.7491 309.9654 -12220.0302 4.4469 455842.3423 10.3221 9.4446 SMD 1973000 -23.5531 -4.56162 -14.8562 0 -0 35.0308 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1973000 -11737.4 -46.9537 142.117 -46.9537 -11513.6 -70.6751 145.785 -79.6638 -12778.5 GPRESSURE: 1973000 721.27 237.219 183.572 19.9166 736.025 55.0154 210.199 120.477 -636.751 PRESSAVG: 1973000 699.525 -3.32473 117.833 -3.32473 475.377 -21.5669 120.973 -34.6764 -1187.64 GPRESSAVG: 1973000 692.84 1.46314 122.517 -13.9059 488.383 -25.486 111.547 -37.2617 -1194.81 TIMING: 1973000 CPU: 45922.2, 0.0230599/step Wall: 45922.2, 0.0230599/step, 25.795 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1973000 6314.7611 12167.4793 5039.8679 245.9823 -113398.3023 1407.2956 1.2414 0.0000 35240.8850 -52980.7897 308.7587 -88221.6747 -52799.5562 309.9710 -12009.8240 273.5150 455242.0347 -4.2462 -4.5304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1973000 WRITING COORDINATES TO DCD FILE AT STEP 1973000 WRITING COORDINATES TO RESTART FILE AT STEP 1973000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1973000 FINISHED WRITING RESTART VELOCITIES SMD 1973100 -23.5575 -4.61981 -14.8907 0 -0 37.3608 PRESSURE: 1973100 -12113.6 -374.63 39.7025 -374.63 -11550.1 118.312 41.2403 106.047 -13498.3 GPRESSURE: 1973100 169.803 -240.004 -98.6743 -328.972 316.614 97.2904 299.622 17.7334 -1301.35 PRESSAVG: 1973100 697.581 -39.4256 48.5405 -39.4256 498.922 -75.0852 51.9502 -83.5217 -1168.85 GPRESSAVG: 1973100 699.001 -39.7481 37.3025 -40.87 500.184 -79.349 71.7556 -91.0066 -1170.45 ENERGY: 1973100 6434.9136 12246.8861 5050.4175 255.8545 -113315.5896 1052.7614 0.7043 0.0000 35186.8164 -53087.2357 308.2850 -88274.0521 -52900.6525 309.2553 -12387.3195 -271.6451 456140.1437 9.2172 9.5774 SMD 1973200 -23.3346 -4.37686 -14.3352 0 0 -1.303 PRESSURE: 1973200 -11133.8 -119.685 282.605 -119.685 -11099.2 316.85 289.129 315.49 -13656.6 GPRESSURE: 1973200 982.779 -207.301 172.268 -98.7639 958.309 392.033 269.645 377.384 -1187.51 PRESSAVG: 1973200 675.618 42.3821 99.2829 42.3821 574.678 -100.206 104.708 -107.034 -1245.68 GPRESSAVG: 1973200 668.546 48.8581 95.4452 42.682 568.667 -97.4177 98.8962 -107.948 -1244.45 ENERGY: 1973200 6352.5159 12226.4340 5035.4551 226.3802 -113579.5394 1494.2446 1.1960 0.0000 35209.8664 -53033.4472 308.4870 -88243.3136 -52850.6176 309.1057 -11963.2134 251.1921 455743.8052 1.5387 -2.4128 SMD 1973300 -23.5208 -4.24328 -14.4356 0 -0 5.60126 PRESSURE: 1973300 -11617.5 92.0039 169.384 92.0039 -10994.3 -110.32 169.67 -115.009 -13533.7 GPRESSURE: 1973300 773.202 67.8851 169.458 -57.8617 774.856 -69.2561 154.529 305.473 -1203.65 PRESSAVG: 1973300 753.585 -77.769 216.743 -77.769 504.124 -13.5239 218.679 -17.1174 -1278.17 GPRESSAVG: 1973300 763.981 -71.3337 232.401 -67.737 502.631 -13.4486 204.3 -16.9094 -1286.59 ENERGY: 1973300 6401.6781 12268.7387 4994.3575 251.7835 -113322.2967 1141.0459 0.6195 0.0000 35306.3135 -52957.7600 309.3320 -88264.0735 -52770.4403 309.2484 -12048.5147 114.8043 456143.5636 -6.8205 -6.6598 SMD 1973400 -23.5982 -3.6613 -14.5531 0 -0 13.6918 PRESSURE: 1973400 -12248.4 418.698 339.096 418.698 -11588.2 -261.64 334.274 -266.444 -13574.2 GPRESSURE: 1973400 86.2162 259.821 393.606 238.057 314.641 -86.9868 319.114 -204.437 -1388.19 PRESSAVG: 1973400 777.804 22.8871 13.0253 22.8871 504.693 6.98779 11.7188 6.55358 -1264.45 GPRESSAVG: 1973400 768.391 9.79081 6.79534 21.2448 510.221 3.04456 19.2348 8.97152 -1261.19 ENERGY: 1973400 6432.1575 12211.4699 5033.8777 252.6950 -113014.0778 973.4356 0.3303 0.0000 35141.2532 -52968.8586 307.8858 -88110.1118 -52790.1156 309.0552 -12470.2373 -329.1120 456106.2871 6.0141 5.8062 SMD 1973500 -23.2746 -3.35383 -14.9669 0 -0 42.3736 PRESSURE: 1973500 -11161.1 -168.567 245.243 -168.567 -11131.4 -241.863 243.98 -256.173 -13107.7 GPRESSURE: 1973500 1255.92 -17.7823 279.096 -58.8061 915.793 -21.1414 211.332 43.6183 -996.566 PRESSAVG: 1973500 702.467 21.6883 191.924 21.6883 555.589 14.8842 190.422 3.16041 -1305.75 GPRESSAVG: 1973500 710.483 22.6468 184.349 20.7621 556.305 20.3983 195.048 -1.1122 -1306.46 ENERGY: 1973500 6343.0747 12221.1523 4995.1226 244.0121 -113482.7100 1322.1076 0.9029 0.0000 35342.7321 -53013.6057 309.6510 -88356.3378 -52829.1984 309.1076 -11800.0687 391.7149 454211.4783 -15.8965 -13.2256 SMD 1973600 -22.7043 -2.87129 -14.728 0 -0 25.7105 PRESSURE: 1973600 -11884.3 163.658 -124.623 163.658 -11780.7 -243.379 -123.541 -255.312 -13821.5 GPRESSURE: 1973600 569.81 200.422 -92.7669 103.857 157.967 -12.9075 150.211 -169.576 -1541.97 PRESSAVG: 1973600 736.293 51.0614 0.199082 51.0614 512.46 9.99978 4.87226 -3.1395 -1290.15 GPRESSAVG: 1973600 734.9 55.1917 10.7684 47.7101 506.135 9.16321 1.55802 3.50698 -1285.03 ENERGY: 1973600 6290.5823 12266.0706 4973.3153 245.1731 -113096.0542 930.2105 0.6860 0.0000 35314.4865 -53075.5300 309.4036 -88390.0164 -52885.2589 309.1915 -12495.5219 -271.3961 456084.9426 -13.7987 -14.6648 SMD 1973700 -23.0456 -2.95464 -14.0398 0 0 -22.1784 PRESSURE: 1973700 -11611.4 -1.81549 -78.4471 -1.81549 -11264.6 222.995 -84.2695 209.981 -13470.8 GPRESSURE: 1973700 637.9 199.188 -124.37 -32.7735 906.397 224.471 17.6542 128.347 -1144.29 PRESSAVG: 1973700 713.414 56.1411 195.295 56.1411 489.869 27.3603 188.933 14.6694 -1225.83 GPRESSAVG: 1973700 712.04 59.1133 195.585 68.2943 491.835 23.8099 181.161 9.80307 -1223.99 ENERGY: 1973700 6404.7089 12172.8002 5070.2118 238.4873 -113476.5444 1412.5847 2.3620 0.0000 35208.7898 -52966.5998 308.4775 -88175.3896 -52783.3749 309.4629 -12115.6076 133.3347 455656.5029 -7.5156 -6.7048 SMD 1973800 -23.6709 -3.31042 -14.1068 0 0 -17.5886 PRESSURE: 1973800 -11350.7 205.407 -223.062 205.407 -11469.5 -80.2562 -220.181 -85.4918 -12792.9 GPRESSURE: 1973800 761.268 206.685 53.5485 145.549 706.298 -156.162 -255.963 -23.6077 -728.638 PRESSAVG: 1973800 656.842 91.2675 145.068 91.2675 605.204 63.218 148.482 53.5292 -1181.25 GPRESSAVG: 1973800 654.82 74.9668 138.916 85.7199 605.598 64.8457 167.851 50.3305 -1181.27 ENERGY: 1973800 6323.8300 12243.1717 5058.3946 235.8611 -113363.8995 1314.2532 0.4921 0.0000 35262.6578 -52925.2389 308.9495 -88187.8968 -52745.6157 308.9848 -11871.0339 246.3096 455357.5537 26.9326 26.3826 SMD 1973900 -23.4665 -3.35007 -13.8298 0 0 -36.9103 PRESSURE: 1973900 -11498.4 54.9719 130.102 54.9719 -11879.4 262.926 141.461 261.246 -13286.3 GPRESSURE: 1973900 609.165 180.35 306.389 175.749 204.737 270.241 158.585 141.072 -1262.3 PRESSAVG: 1973900 698.021 -28.9125 47.7622 -28.9125 489.123 59.2122 55.6805 56.5168 -1212.16 GPRESSAVG: 1973900 698.485 -16.9765 48.6046 -35.9521 491.373 60.7832 53.9506 63.8284 -1216.79 ENERGY: 1973900 6314.9955 12180.2377 5004.0404 234.1307 -113205.4906 1147.9207 0.7333 0.0000 35366.5763 -52956.8559 309.8599 -88323.4322 -52765.6391 309.6921 -12221.3592 -149.4648 455446.8198 -8.3385 -8.9770 SMD 1974000 -22.8167 -3.39386 -14.2414 0 0 -8.37891 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1974000 -11527.6 201.663 362.828 201.663 -11644 -90.9114 368.361 -82.1032 -13724.1 GPRESSURE: 1974000 535.535 292.15 206.297 391.94 435.897 -64.7408 203.638 -97.0684 -1541.38 PRESSAVG: 1974000 689.07 -56.8439 99.6561 -56.8439 568.751 -24.5287 106.822 -22.0171 -1128.6 GPRESSAVG: 1974000 689.91 -48.3866 93.1574 -54.3576 563.574 -17.4185 99.6543 -32.8352 -1131.46 TIMING: 1974000 CPU: 45945.3, 0.0231257/step Wall: 45945.3, 0.0231257/step, 25.8622 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1974000 6409.9977 12249.9634 5090.0184 260.3419 -113221.9459 1070.5480 1.0796 0.0000 35157.8797 -52982.1170 308.0315 -88139.9967 -52799.6833 309.3736 -12298.5622 -189.9822 455275.2284 43.0730 40.6741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1974000 WRITING COORDINATES TO DCD FILE AT STEP 1974000 WRITING COORDINATES TO RESTART FILE AT STEP 1974000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1974000 FINISHED WRITING RESTART VELOCITIES SMD 1974100 -22.9681 -3.10186 -14.8613 0 -0 34.6227 PRESSURE: 1974100 -11471.6 12.0144 428.846 12.0144 -12080.6 -375.678 429.913 -366.999 -13305.5 GPRESSURE: 1974100 768.622 157.112 229.014 47.5063 144.69 -190.102 93.6198 35.3546 -1293.77 PRESSAVG: 1974100 719.231 -38.1883 138.158 -38.1883 496.287 50.6294 145.006 56.9266 -1284.59 GPRESSAVG: 1974100 712.717 -50.5822 160.075 -34.4797 504.258 44.8869 135.392 57.7392 -1282.7 ENERGY: 1974100 6413.9469 12351.0358 5052.2880 228.9093 -113118.0723 1024.3130 1.9313 0.0000 35055.4234 -52990.2246 307.1338 -88045.6480 -52803.0085 309.1791 -12285.9089 -126.8177 456017.2716 -23.0223 -21.9081 SMD 1974200 -23.3771 -3.10204 -14.9331 0 -0 39.5391 PRESSURE: 1974200 -11247.6 15.1803 114.424 15.1803 -11560.1 217.384 106.144 224.81 -12952.6 GPRESSURE: 1974200 1116.76 27.1077 179.768 -185.499 702.617 226.565 -78.3866 266.444 -591.118 PRESSAVG: 1974200 743.837 -9.60759 113.557 -9.60759 463.018 12.9679 109.25 21.5774 -1211.26 GPRESSAVG: 1974200 750.16 -5.86843 118.696 -18.4882 463.44 13.4035 113.635 26.5442 -1208.49 ENERGY: 1974200 6451.9571 12469.5714 5054.9500 233.4891 -113443.9480 1338.9519 1.1534 0.0000 34976.9515 -52916.9235 306.4463 -87893.8750 -52735.0023 309.1347 -11920.0794 409.4202 455151.2686 -1.4684 1.7025 SMD 1974300 -23.3967 -3.74058 -14.5966 0 -0 16.0883 PRESSURE: 1974300 -11968.6 -41.8009 -63.2339 -41.8009 -12848.3 192.843 -63.6499 196.072 -13945.6 GPRESSURE: 1974300 293.767 -290.779 32.2695 150.898 -359.875 22.0082 -169.158 114.536 -1538.15 PRESSAVG: 1974300 746.566 39.6154 84.6891 39.6154 474.891 -96.3352 78.4509 -93.4636 -1214.49 GPRESSAVG: 1974300 750.896 32.8232 69.4281 46.224 462.913 -92.0279 86.5413 -95.1171 -1205.33 ENERGY: 1974300 6301.9158 12196.3287 5026.2635 231.9938 -112829.6686 725.4840 1.8016 0.0000 35530.1036 -52815.7776 311.2927 -88345.8812 -52620.5180 309.7816 -12920.8371 -534.7532 456242.7903 2.3212 2.8271 SMD 1974400 -23.5641 -3.9486 -14.4419 0 -0 5.27622 PRESSURE: 1974400 -11740.3 175.319 -142.267 175.319 -11958.5 -99.3709 -141.381 -87.8449 -13307.1 GPRESSURE: 1974400 380.125 99.0019 37.2163 24.3418 186.668 -275.044 -120.391 -127.99 -1142.55 PRESSAVG: 1974400 620.848 -34.542 27.1956 -34.542 488.757 -35.0516 25.2036 -22.9321 -1099.1 GPRESSAVG: 1974400 615.814 -35.0716 26.3185 -43.1001 490.871 -35.9713 23.4598 -20.6256 -1111.52 ENERGY: 1974400 6357.9222 12214.3508 5087.4412 238.0464 -113024.8874 931.7501 2.3688 0.0000 35394.7268 -52798.2811 310.1066 -88193.0079 -52614.5587 310.7236 -12335.3176 -191.9189 455172.3457 3.5019 -1.6124 SMD 1974500 -23.4685 -4.6927 -14.261 0 0 -7.36204 PRESSURE: 1974500 -11533.4 -71.2478 123.781 -71.2478 -11122.5 229.087 129.001 224.984 -13192.2 GPRESSURE: 1974500 889.749 5.01211 45.1207 -55.9859 694.45 171.84 -149.59 155.515 -1092.49 PRESSAVG: 1974500 698.253 -22.7107 -18.7183 -22.7107 486.048 33.4054 -18.4665 35.7745 -1199.04 GPRESSAVG: 1974500 701.422 -18.6733 -17.2522 -11.1536 488.972 31.724 -24.8902 31.3122 -1199.18 ENERGY: 1974500 6425.7041 12255.5149 5069.9921 251.2117 -113483.2415 1411.8885 1.8738 0.0000 35305.2931 -52761.7634 309.3230 -88067.0565 -52579.5029 310.1202 -11949.3579 163.9038 454816.0821 -4.9117 -2.9277 SMD 1974600 -23.724 -4.81913 -14.1857 0 0 -12.6652 PRESSURE: 1974600 -11611.9 163.108 -81.4183 163.108 -11545.6 -364.026 -73.3062 -364.81 -13367.6 GPRESSURE: 1974600 764.911 -48.668 80.6613 22.9988 470.076 -111.57 -12.2675 -81.4325 -1268.47 PRESSAVG: 1974600 780.181 -28.2606 54.4399 -28.2606 496.432 -148.142 57.9147 -149.178 -1192.32 GPRESSAVG: 1974600 775.83 -27.2239 46.8393 -27.7056 499.987 -145.179 58.0517 -143.971 -1190.76 ENERGY: 1974600 6411.4745 12205.4603 5010.5375 240.7464 -113098.1691 1116.8565 2.2888 0.0000 35365.6221 -52745.1829 309.8516 -88110.8050 -52559.9396 310.2350 -12175.0082 -11.1596 455490.7994 28.0991 28.3522 SMD 1974700 -24.4798 -4.46599 -14.4558 0 -0 6.03095 PRESSURE: 1974700 -11868.8 373.982 131.437 373.982 -11516.2 17.7935 123.959 13.2539 -13018.3 GPRESSURE: 1974700 441.553 182.803 123.094 270.346 460.624 167.822 180.982 150.489 -944.335 PRESSAVG: 1974700 747.401 -2.69527 36.6322 -2.69527 412.423 12.6214 37.0702 9.24391 -1188.65 GPRESSAVG: 1974700 741.601 -2.70447 43.0194 -2.99877 406.775 17.3702 37.3349 5.61209 -1184.51 ENERGY: 1974700 6406.4273 12226.5626 5012.1613 242.7626 -113283.0840 1308.2934 2.3667 0.0000 35299.1549 -52785.3551 309.2692 -88084.5100 -52603.5248 310.1177 -12134.4192 -14.0529 455965.9345 -9.6084 -12.0448 SMD 1974800 -24.5761 -4.44283 -14.3688 0 0 -0.0864917 PRESSURE: 1974800 -10848.3 -176.832 200.344 -176.832 -10919.3 -154.019 194.368 -164.011 -12810.9 GPRESSURE: 1974800 1209.56 -57.6111 224.328 -181.784 995.27 82.045 6.28807 56.3232 -550.951 PRESSAVG: 1974800 617.527 -45.201 137.153 -45.201 390.344 -68.6951 131.681 -73.2569 -992.442 GPRESSAVG: 1974800 628.971 -37.9601 129.608 -38.6314 387.338 -69.0337 131.228 -77.4176 -997.624 ENERGY: 1974800 6323.6961 12348.7986 4950.3955 259.9748 -113424.6223 1488.8391 1.7956 0.0000 35270.2141 -52780.9086 309.0157 -88051.1227 -52600.4863 309.6299 -11526.1618 551.2931 456241.5345 5.1432 6.2281 SMD 1974900 -24.4421 -4.41794 -14.6169 0 -0 17.0862 PRESSURE: 1974900 -11854.2 137.504 -10.9065 137.504 -11918.7 -303.273 -12.7334 -316.684 -13156.7 GPRESSURE: 1974900 513.965 166.87 -55.1587 101.684 144.313 22.5095 114.646 -59.3329 -1035.4 PRESSAVG: 1974900 576.978 -31.1594 92.3883 -31.1594 513.013 -129.132 93.1088 -143.746 -1142.92 GPRESSAVG: 1974900 572.796 -49.3219 107.197 -46.6758 519.719 -139.932 94.8016 -138.089 -1142.08 ENERGY: 1974900 6358.8255 12242.0356 5077.5524 243.3876 -113401.3405 1449.2820 3.0753 0.0000 35325.3518 -52701.8303 309.4988 -88027.1820 -52515.2687 310.2563 -12309.8862 -125.7075 455639.9286 -17.6419 -16.5233 SMD 1975000 -24.1426 -4.31468 -14.7917 0 -0 29.163 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1975000 -11648.3 -220.689 127.057 -220.689 -12318.3 -204.983 131.204 -213.207 -13707.1 GPRESSURE: 1975000 729.949 2.54664 139.649 -148.664 92.8774 -259.53 149.786 -198.762 -1291.14 PRESSAVG: 1975000 746.565 -90.643 87.3078 -90.643 383.561 -160.572 84.2408 -170.96 -1079.25 GPRESSAVG: 1975000 739.275 -79.3757 80.3937 -75.3543 395.672 -156.67 83.4583 -163.485 -1075.53 TIMING: 1975000 CPU: 45968.4, 0.023087/step Wall: 45968.4, 0.023087/step, 25.8125 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1975000 6378.1538 12242.3915 5030.6204 256.9149 -113057.0098 1021.6945 1.3722 0.0000 35390.7347 -52735.1278 310.0716 -88125.8625 -52551.7497 310.6203 -12557.8977 -156.1047 456353.2049 16.9583 19.8042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1975000 WRITING COORDINATES TO DCD FILE AT STEP 1975000 WRITING COORDINATES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART VELOCITIES SMD 1975100 -23.6754 -3.88064 -14.835 0 -0 32.1001 PRESSURE: 1975100 -11808.3 103.827 381.089 103.827 -11653.5 -377.347 377.125 -370.212 -13379 GPRESSURE: 1975100 614.138 101.598 378.276 15.6704 415.404 -326.32 287.429 -387.844 -1127.36 PRESSAVG: 1975100 767.381 11.3575 134.68 11.3575 317.342 -108.858 134.854 -110.244 -1193.23 GPRESSAVG: 1975100 773.616 7.57288 141.609 10.1118 309.8 -111.598 137.307 -119.752 -1197.16 ENERGY: 1975100 6377.8084 12392.5399 5046.0285 275.2261 -113225.1129 1234.4078 2.2893 0.0000 35160.5375 -52736.2755 308.0548 -87896.8130 -52552.5979 309.8454 -12280.2342 -32.6073 455159.9475 -36.1696 -37.9134 SMD 1975200 -23.3051 -3.92034 -14.3004 0 0 -5.11596 PRESSURE: 1975200 -11357.1 -418.466 -105.56 -418.466 -11547.7 -268.489 -104.799 -264.356 -13203.3 GPRESSURE: 1975200 941.943 -105.195 -87.7327 -193.322 610.304 -167.862 -120.112 -122.469 -1019.49 PRESSAVG: 1975200 856.607 -20.3741 21.3598 -20.3741 375.364 -19.3249 18.8463 -11.1896 -1150.22 GPRESSAVG: 1975200 853.246 -26.1197 14.238 -24.3609 368.301 -10.7706 20.3943 -4.64294 -1150.12 ENERGY: 1975200 6331.0693 12233.1206 4989.8718 251.7801 -113163.3054 1274.3463 2.4866 0.0000 35301.4725 -52779.1583 309.2895 -88080.6308 -52592.6809 309.3066 -12036.0387 177.5870 455908.7934 27.2507 23.8079 SMD 1975300 -23.2488 -3.69768 -13.9669 0 0 -28.354 PRESSURE: 1975300 -11395.4 -170.309 553.129 -170.309 -11762.5 -325.871 557.019 -314.146 -13003.5 GPRESSURE: 1975300 926.144 -45.2699 329.223 -30.3735 657.604 106.285 433.725 -120.444 -907.758 PRESSAVG: 1975300 811.037 -105.675 202.302 -105.675 280.457 -220.534 206.445 -211.425 -1077.69 GPRESSAVG: 1975300 816.103 -104.832 206.028 -108.001 282.14 -230.403 203.365 -215.42 -1088.29 ENERGY: 1975300 6367.6210 12363.9539 5078.2623 245.5539 -113366.5158 1305.6597 1.0037 0.0000 35229.1833 -52775.2780 308.6562 -88004.4613 -52587.5242 309.5774 -12053.8069 225.3301 456827.3339 4.6009 3.3184 SMD 1975400 -23.1103 -3.69788 -13.4023 0 0 -67.6499 PRESSURE: 1975400 -10906.6 -287.358 354.569 -287.358 -12110.7 53.9322 351.771 67.7222 -12945.7 GPRESSURE: 1975400 1055.88 -171.591 145.768 -280.163 435.201 220.333 293.901 -9.79285 -1040.44 PRESSAVG: 1975400 821.274 -43.8383 174.624 -43.8383 399.778 -126.178 175.534 -114.371 -1159.73 GPRESSAVG: 1975400 817.38 -37.0049 161.777 -39.6908 393.862 -110.703 178.762 -118.962 -1158.59 ENERGY: 1975400 6330.0182 12262.3923 5074.5622 247.5807 -113134.0480 1161.1036 2.0681 0.0000 35252.8127 -52803.5102 308.8632 -88056.3229 -52618.3722 309.1115 -11987.6618 150.2133 456348.0982 20.4403 17.5494 SMD 1975500 -23.0762 -3.99942 -13.0182 0 0 -94.4082 PRESSURE: 1975500 -11310.9 -89.5383 -60.4917 -89.5383 -12173 -38.3137 -63.0991 -31.1184 -13682.6 GPRESSURE: 1975500 618.736 -82.0575 106.084 -100.583 92.7469 74.3631 -50.3791 119.869 -1581.19 PRESSAVG: 1975500 828.68 -19.3434 43.1441 -19.3434 283.347 -102.28 38.2875 -91.2827 -1095.14 GPRESSAVG: 1975500 828.716 -15.4074 48.1423 -18.033 288.562 -96.2874 40.8503 -99.4227 -1091.13 ENERGY: 1975500 6378.3905 12280.8481 5056.5365 236.7516 -113105.4292 1074.4940 1.1709 0.0000 35208.9705 -52868.2671 308.4791 -88077.2376 -52683.1853 309.0975 -12388.8239 -289.9018 455794.0164 5.6293 8.7176 SMD 1975600 -23.4054 -3.78247 -13.3927 0 0 -68.4548 PRESSURE: 1975600 -11261.2 -113.918 -104.856 -113.918 -11915.8 -240.413 -111.903 -236.477 -12937.6 GPRESSURE: 1975600 792.296 31.269 77.8383 45.7134 333.759 -132.243 -102.88 -151.534 -836.608 PRESSAVG: 1975600 828.06 49.0746 89.1185 49.0746 262.679 -60.0735 87.2898 -52.3489 -1062.19 GPRESSAVG: 1975600 829.997 44.6651 92.7941 33.886 257.603 -70.9 84.6341 -40.5619 -1050.71 ENERGY: 1975600 6381.0274 12297.9489 5046.8147 272.2193 -113292.3745 1060.6796 1.2530 0.0000 35336.4188 -52896.0128 309.5957 -88232.4316 -52707.4503 309.9075 -12038.1995 96.4822 456329.3749 9.5150 12.2962 SMD 1975700 -23.8551 -4.40061 -13.559 0 0 -56.9735 PRESSURE: 1975700 -11462.9 -219.667 -348.413 -219.667 -12129.6 -307.208 -345.83 -311.78 -13648.8 GPRESSURE: 1975700 505.452 -85.3813 -168.48 -61.7617 209.049 -185.832 -143.577 -32.0745 -1536.93 PRESSAVG: 1975700 833.356 -57.8149 51.8714 -57.8149 286.429 -126.592 48.8336 -125.152 -1163.09 GPRESSAVG: 1975700 828.138 -60.3628 50.7525 -45.4891 284.702 -134.531 44.3277 -118.34 -1165.64 ENERGY: 1975700 6453.4362 12185.7030 5061.2472 257.3819 -113033.2875 1040.4010 2.0522 0.0000 35089.4285 -52943.6374 307.4317 -88033.0659 -52763.2221 308.8300 -12413.7544 -274.1421 456002.7329 -14.4347 -17.6001 SMD 1975800 -23.8544 -5.41685 -13.6014 0 0 -54.095 PRESSURE: 1975800 -11630.1 8.9988 -125.511 8.9988 -11626.5 -214.225 -114.046 -221.06 -13135.7 GPRESSURE: 1975800 746.601 -94.6169 -108.919 -76.9672 611.072 -60.3516 -86.9538 -74.4372 -1024.23 PRESSAVG: 1975800 867.431 23.6701 61.4155 23.6701 268.256 -108.299 69.531 -112.112 -1102.58 GPRESSAVG: 1975800 871.905 25.5415 54.5621 18.8618 266.921 -100.717 72.145 -111.575 -1112.07 ENERGY: 1975800 6370.2906 12335.3416 5031.3212 264.2322 -113415.9476 1262.0612 2.3275 0.0000 35152.6685 -52997.7049 307.9858 -88150.3734 -52811.8655 308.4154 -12130.7725 111.1476 455147.6631 11.0342 8.9185 SMD 1975900 -23.3346 -5.17105 -13.6085 0 0 -53.6695 PRESSURE: 1975900 -11304.1 10.7842 230.764 10.7842 -12399.9 -34.7126 236.623 -39.9909 -13529.8 GPRESSURE: 1975900 684.84 84.9593 355.476 121.472 -161.057 -97.8057 318.766 34.3593 -1597.97 PRESSAVG: 1975900 844.945 -49.8733 59.9277 -49.8733 311.845 20.1515 71.4145 15.5946 -1108.21 GPRESSAVG: 1975900 841.498 -42.9585 57.2651 -60.2766 323.525 15.0005 77.4167 5.29036 -1106.8 ENERGY: 1975900 6436.4994 12268.2954 5040.9117 249.5076 -113306.7850 947.7649 2.2201 0.0000 35256.9743 -53104.6116 308.8997 -88361.5859 -52910.2523 309.3826 -12411.2547 -358.0614 455228.1435 16.1937 19.4088 SMD 1976000 -22.5431 -5.04028 -13.0325 0 0 -93.7614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1976000 -10721.5 -357.672 269.459 -357.672 -11582.4 -404.873 279.778 -408.196 -13043.1 GPRESSURE: 1976000 1137.19 43.1136 241.298 24.2681 591.92 -123.296 375.716 -114.009 -994.725 PRESSAVG: 1976000 759.016 16.7842 62.9702 16.7842 417.24 -61.3895 70.2074 -65.7448 -1175.35 GPRESSAVG: 1976000 762.484 13.9337 72.9708 31.5773 408.13 -62.7012 66.2902 -56.8789 -1166.3 TIMING: 1976000 CPU: 45991.6, 0.0231679/step Wall: 45991.6, 0.0231679/step, 25.8966 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1976000 6306.2314 12335.3839 5027.3891 248.7309 -113264.2270 1154.5401 0.6933 0.0000 35077.0163 -53114.2419 307.3230 -88191.2582 -52928.6807 308.8598 -11782.3633 244.7952 455040.8587 0.3031 1.4367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1976000 WRITING COORDINATES TO DCD FILE AT STEP 1976000 WRITING COORDINATES TO RESTART FILE AT STEP 1976000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1976000 FINISHED WRITING RESTART VELOCITIES SMD 1976100 -22.876 -4.71484 -12.6708 0 0 -118.964 PRESSURE: 1976100 -11348.7 -111.27 -68.7145 -111.27 -12039.4 -165.141 -51.6076 -167.163 -12692.1 GPRESSURE: 1976100 753.214 210.693 -129.542 25.564 335.558 -44.3845 -44.5638 -81.2149 -873.3 PRESSAVG: 1976100 785.706 11.6162 42.3392 11.6162 356.366 -49.2118 56.2734 -53.2878 -1163.32 GPRESSAVG: 1976100 793.186 15.7977 33.2339 15.0906 356.335 -49.4929 69.2118 -53.9058 -1172.13 ENERGY: 1976100 6362.6648 12373.0488 5021.7659 234.3799 -113362.2862 1072.8251 0.6884 0.0000 35187.9084 -53109.0049 308.2946 -88296.9133 -52923.2977 308.7509 -12026.7285 71.8240 455452.2904 -7.0845 -7.5360 SMD 1976200 -23.2079 -4.01042 -13.4545 0 0 -64.5841 PRESSURE: 1976200 -11781.4 -211.621 323.876 -211.621 -11934.4 -148.183 328.425 -143.05 -13127.4 GPRESSURE: 1976200 631.264 142.71 107.058 -3.83036 398.131 102.775 352.524 -91.4303 -1208.56 PRESSAVG: 1976200 735.205 -83.3182 55.1654 -83.3182 336.3 -75.3248 67.8383 -75.1571 -1217.5 GPRESSAVG: 1976200 728.069 -95.1837 63.9811 -82.1245 342.173 -69.5146 56.2503 -82.8202 -1211.89 ENERGY: 1976200 6346.8282 12291.6457 5016.6433 252.6334 -113213.0993 1032.3176 1.0487 0.0000 35153.9925 -53117.9900 307.9974 -88271.9825 -52934.8832 308.6267 -12281.0767 -59.7223 455150.1680 -48.6644 -47.2174 LDB: ============= START OF LOAD BALANCING ============== 46040.6 LDB: ============== END OF LOAD BALANCING =============== 46040.6 SMD 1976300 -23.288 -3.8213 -13.9455 0 0 -30.5337 PRESSURE: 1976300 -11526.4 -254.733 446.145 -254.733 -11925 -192.733 461.219 -183.472 -13718.1 GPRESSURE: 1976300 565.003 -173.592 206.445 -24.7731 383.469 -229.516 212.509 110.376 -1511.36 PRESSAVG: 1976300 827.842 -45.6084 212.763 -45.6084 254.763 -104.198 220.238 -95.6163 -1051.01 GPRESSAVG: 1976300 833.083 -42.4099 210.112 -47.7613 256.449 -119.7 208.115 -95.8148 -1054.31 ENERGY: 1976300 6357.3608 12253.8392 5049.6825 240.7602 -113312.8740 1010.0740 1.1606 0.0000 35269.2471 -53130.7496 309.0072 -88399.9966 -52943.9168 308.4628 -12389.8397 -187.6276 455365.8810 10.5323 11.7397 LDB: ============= START OF LOAD BALANCING ============== 46042.9 LDB: TIME 46042.9 LOAD: AVG 1.54769 MAX 1.60516 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26318 LDB: TIME 46042.9 LOAD: AVG 1.54769 MAX 1.60516 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26318 LDB: ============== END OF LOAD BALANCING =============== 46042.9 SMD 1976400 -23.3127 -4.25091 -13.9977 0 0 -26.9814 PRESSURE: 1976400 -11490.6 -174.887 669.202 -174.887 -11944.7 -580.779 678.841 -572.148 -13553.7 GPRESSURE: 1976400 798.921 -57.6913 378.513 -95.3465 379.18 -485.161 276.386 -357.814 -1180.59 PRESSAVG: 1976400 803.401 -84.3249 189.034 -84.3249 268.328 -192.209 199.665 -183.307 -1063.36 GPRESSAVG: 1976400 799.652 -84.0804 178.112 -91.897 256.86 -182.999 203.717 -179.96 -1066.01 ENERGY: 1976400 6357.1598 12315.2433 5009.5811 244.3555 -113480.3427 1340.4822 0.6511 0.0000 35103.3195 -53109.5502 307.5535 -88212.8697 -52926.2465 308.4371 -12329.6650 -0.8312 454730.6134 2.7902 -3.1663 SMD 1976500 -23.9114 -4.17302 -14.1269 0 0 -18.0749 PRESSURE: 1976500 -11642.5 -18.1442 368.814 -18.1442 -12312 2.29537 366.721 -0.498606 -13341 GPRESSURE: 1976500 892.672 -13.528 265.579 -2.80253 209.918 -51.6067 260.026 -18.0385 -1178.13 PRESSAVG: 1976500 860.206 -39.7001 235.26 -39.7001 380.604 -118.659 238.538 -115.778 -1249.12 GPRESSAVG: 1976500 861.093 -44.1298 246.677 -36.5032 388.303 -107.838 241.931 -111.204 -1250.72 ENERGY: 1976500 6438.9430 12300.9432 4990.0775 232.2943 -113541.2933 1236.5225 1.2248 0.0000 35250.8451 -53090.4430 308.8460 -88341.2880 -52903.0551 308.4399 -12431.8158 -25.1794 454342.2447 -2.7695 -0.4418 SMD 1976600 -23.8641 -4.39508 -14.2048 0 0 -12.7294 PRESSURE: 1976600 -11117.6 133.663 -23.5405 133.663 -11640.9 -158.603 -22.2811 -169.254 -12188.2 GPRESSURE: 1976600 1098.84 121.124 78.033 151.588 792.644 -247.379 -32.1942 -114.333 -356.02 PRESSAVG: 1976600 787.916 -53.9464 135.066 -53.9464 361.186 -24.6876 136.227 -32.9197 -1175.33 GPRESSAVG: 1976600 790.533 -44.7952 135.208 -55.2665 367.738 -31.8638 141.106 -36.0849 -1179.8 ENERGY: 1976600 6440.7983 12357.2550 4977.1609 252.5006 -113725.1978 1372.2890 1.3161 0.0000 35291.3860 -53032.4919 309.2012 -88323.8779 -52852.5093 309.9983 -11648.9080 511.8220 454399.5189 -8.7441 -7.1754 SMD 1976700 -23.4911 -4.43513 -14.3717 0 0 -1.19873 PRESSURE: 1976700 -11837.5 174.19 445.678 174.19 -11693.4 -375.342 448.941 -376.224 -13626.7 GPRESSURE: 1976700 740.923 228.636 267.92 -2.74648 435.623 -97.8848 457.859 -250.781 -1480.95 PRESSAVG: 1976700 785.486 -39.0461 245.757 -39.0461 384.242 -134.662 247.336 -139.136 -1152.84 GPRESSAVG: 1976700 770.601 -42.3904 250.502 -37.9255 383.195 -135.64 233.452 -143.199 -1147.58 ENERGY: 1976700 6382.3130 12271.8483 4990.5886 244.7769 -113419.1146 1199.9691 0.6924 0.0000 35257.5015 -53071.4246 308.9043 -88328.9262 -52884.7174 309.8653 -12385.8637 -101.4672 455674.8654 5.6283 2.0737 SMD 1976800 -23.4746 -3.75007 -15.0081 0 -0 42.9482 PRESSURE: 1976800 -11546.8 22.0542 -93.9762 22.0542 -11190.1 -323.023 -94.3656 -328.959 -12990.5 GPRESSURE: 1976800 809.112 -72.5516 -150.736 -238.613 799.239 -168.27 60.9679 -83.1772 -1120.06 PRESSAVG: 1976800 785.56 -47.6432 113.836 -47.6432 352.792 -38.953 118.286 -43.1236 -1144.44 GPRESSAVG: 1976800 793.643 -48.9474 107.983 -52.1434 349.622 -41.4388 133.881 -36.0573 -1139.84 ENERGY: 1976800 6306.5999 12195.1746 4974.1471 246.7368 -113331.9406 1205.8150 0.4484 0.0000 35183.8028 -53219.2159 308.2586 -88403.0188 -53030.5692 309.0949 -11909.1239 162.7651 455960.4477 -2.0289 1.1415 SMD 1976900 -23.4586 -3.25681 -15.2327 0 -0 58.4805 PRESSURE: 1976900 -11578.9 170.522 408.579 170.522 -11776.8 -238.947 411.152 -247.595 -13173.2 GPRESSURE: 1976900 524.212 56.3945 226.552 -108.532 423.367 -164.228 243.918 -110.664 -1231.33 PRESSAVG: 1976900 799.579 -44.4078 204.337 -44.4078 354.654 -70.859 207.2 -76.6781 -1182.49 GPRESSAVG: 1976900 800.74 -40.6127 191.723 -36.7937 348.317 -65.5355 201.046 -82.3432 -1180.21 ENERGY: 1976900 6399.0193 12228.3579 5013.6118 240.9981 -113186.5234 1109.2686 1.6078 0.0000 34917.6936 -53275.9663 305.9271 -88193.6599 -53093.1238 307.9534 -12176.2855 -94.5846 454820.8401 -9.4191 -10.3834 SMD 1977000 -23.2065 -2.99877 -15.1777 0 -0 54.5892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1977000 -11409.1 176.951 -53.5421 176.951 -12352.1 -326.05 -37.0646 -327.204 -13563.7 GPRESSURE: 1977000 793.411 144.237 -71.8278 -41.9769 343.957 -242.963 -59.1775 -262.228 -1459.74 PRESSAVG: 1977000 655.579 19.5602 128.134 19.5602 494.094 -115.648 136.859 -120.807 -1131.42 GPRESSAVG: 1977000 663.023 17.9321 138.333 20.6879 503.373 -120.604 141.499 -115.16 -1140.19 TIMING: 1977000 CPU: 46014.7, 0.0230951/step Wall: 46014.7, 0.0230951/step, 25.8087 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1977000 6293.4269 12338.9012 5018.3218 253.4204 -113391.5574 1128.7002 1.7837 0.0000 35038.3654 -53318.6377 306.9844 -88357.0031 -53128.3445 307.8153 -12441.6308 -107.4570 455285.7834 6.0854 8.7352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1977000 WRITING COORDINATES TO DCD FILE AT STEP 1977000 WRITING COORDINATES TO RESTART FILE AT STEP 1977000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1977000 FINISHED WRITING RESTART VELOCITIES SMD 1977100 -23.2799 -2.73363 -14.5646 0 -0 11.9247 PRESSURE: 1977100 -11084.6 189.356 413.512 189.356 -11219.1 -174.571 433.28 -172.718 -13181.9 GPRESSURE: 1977100 1063.84 136.084 300.357 168.473 883.815 -210.321 261.653 -95.2497 -1037.61 PRESSAVG: 1977100 755.529 32.695 166.963 32.695 446.268 8.77467 183.232 8.23839 -1252.51 GPRESSAVG: 1977100 750.883 38.2379 166.482 27.8256 442.756 7.58316 181.007 2.26246 -1254.29 ENERGY: 1977100 6254.0181 12156.9934 5011.4952 240.8923 -113519.9499 1311.4041 2.1460 0.0000 35280.8496 -53262.1512 309.1089 -88543.0008 -53078.5463 308.4266 -11828.5493 303.3485 454535.5934 -16.9052 -20.2182 SMD 1977200 -23.1562 -3.04725 -14.7774 0 -0 26.638 PRESSURE: 1977200 -11303.1 190.418 472.928 190.418 -11791.4 33.6401 494.567 38.4926 -13507.2 GPRESSURE: 1977200 769.384 4.81653 222.042 115.613 193.16 -92.6738 231.17 -1.52562 -1261.49 PRESSAVG: 1977200 917.045 28.205 242.852 28.205 362.12 -38.8785 263.65 -34.4066 -1275.86 GPRESSAVG: 1977200 920.836 30.6872 249.695 29.8018 355.677 -41.8074 262.172 -31.1584 -1272.3 ENERGY: 1977200 6276.0216 12365.1088 4991.8864 248.9033 -113466.3913 1174.7854 1.8716 0.0000 35253.4148 -53154.3993 308.8685 -88407.8142 -52966.2758 309.6592 -12200.5736 -99.6476 454364.6245 1.1023 1.4049 SMD 1977300 -23.3735 -2.8956 -14.6641 0 -0 18.6934 PRESSURE: 1977300 -11395 -19.7929 290.107 -19.7929 -11778.7 -279.442 305.631 -274.753 -13880 GPRESSURE: 1977300 1032.09 -86.5791 194.456 135.357 513.911 -221.506 289.204 -378.641 -1224.47 PRESSAVG: 1977300 858.346 32.4819 124.998 32.4819 411.364 -123.77 144.569 -120.639 -1318.69 GPRESSAVG: 1977300 854.52 19.9738 128.634 37.7871 418.291 -117.369 139.063 -128.393 -1313.94 ENERGY: 1977300 6302.0865 12233.2112 5038.6318 259.8595 -113652.7055 1140.1897 2.0692 0.0000 35438.1772 -53238.4804 310.4873 -88676.6577 -53051.9366 310.1025 -12351.2318 107.1774 454522.6176 -16.3265 -13.7080 SMD 1977400 -23.1758 -3.0857 -14.7612 0 -0 25.3752 PRESSURE: 1977400 -11227.6 -121.797 522.144 -121.797 -11498.5 102.168 535.579 99.1889 -13130.4 GPRESSURE: 1977400 729.792 97.8784 482.11 136.722 737.778 -65.966 423.988 65.4307 -877.646 PRESSAVG: 1977400 797.934 5.96722 164.587 5.96722 396.943 -5.84721 180.102 -4.7764 -1224.44 GPRESSAVG: 1977400 791.393 5.36488 152.941 6.7092 402.18 -21.883 189.142 -0.1627 -1225.45 ENERGY: 1977400 6382.3746 12217.9917 4981.7253 236.4550 -113484.5582 1187.8191 1.6420 0.0000 35288.4081 -53188.1423 309.1751 -88476.5504 -53006.9605 309.4376 -11952.1710 196.6414 454722.1107 -9.8537 -10.6262 SMD 1977500 -22.7991 -3.58032 -14.9703 0 -0 39.8332 PRESSURE: 1977500 -11707.9 82.222 40.7793 82.222 -11666.9 5.98864 46.8639 8.12702 -13219.1 GPRESSURE: 1977500 828.53 117.251 123.715 181.324 678.912 -156.717 157.988 -21.8912 -853.827 PRESSAVG: 1977500 812.425 6.46683 164.675 6.46683 454.543 -137.045 172.871 -136.708 -1254.47 GPRESSAVG: 1977500 816.828 13.0137 160.333 10.3755 438.549 -123.419 177.636 -141.969 -1249.74 ENERGY: 1977500 6227.4187 12069.9069 5000.9483 240.9609 -113262.0865 1197.4065 0.9967 0.0000 35334.5691 -53189.8795 309.5795 -88524.4486 -53004.3339 308.8953 -12198.0060 217.8717 454835.6548 4.1656 1.8785 SMD 1977600 -22.9582 -3.77071 -14.8292 0 -0 29.9611 PRESSURE: 1977600 -11602.4 162.811 518.536 162.811 -11897.2 -38.696 535.229 -31.0742 -13410.2 GPRESSURE: 1977600 728.337 162.087 357.636 162.867 287.24 40.2716 229.156 -113.592 -1139.24 PRESSAVG: 1977600 772.379 -29.3629 114.53 -29.3629 502.932 -100.666 131.676 -97.1934 -1245.15 GPRESSAVG: 1977600 772.361 -32.0578 116.628 -41.9447 518.493 -102.973 122.626 -89.168 -1248.58 ENERGY: 1977600 6322.4890 12331.4268 5005.0443 231.3644 -113303.1483 1105.3353 2.0878 0.0000 35167.6793 -53137.7215 308.1173 -88305.4007 -52960.0785 308.1588 -12303.2261 -41.2206 455093.1015 10.0519 14.0901 SMD 1977700 -23.2428 -3.83131 -14.6323 0 -0 16.2127 PRESSURE: 1977700 -12070.4 -132.534 137.804 -132.534 -11636.8 168.094 154.148 169.733 -13854.4 GPRESSURE: 1977700 280.908 48.3679 10.8414 -161.957 342.268 56.24 212.209 138.83 -1761.4 PRESSAVG: 1977700 743.278 -75.5749 115.109 -75.5749 482.811 -88.7918 131.717 -87.1465 -1168.93 GPRESSAVG: 1977700 740.468 -74.1507 126.286 -73.8877 482.782 -83.9231 126.084 -95.6491 -1178.64 ENERGY: 1977700 6371.8043 12296.3722 5042.4765 245.1464 -113246.2242 878.2081 1.6643 0.0000 35244.1888 -53166.3636 308.7877 -88410.5524 -52983.9181 308.9096 -12520.5445 -379.4077 455006.1430 19.0520 14.8691 SMD 1977800 -23.0952 -3.9854 -14.3688 0 0 -2.16485 PRESSURE: 1977800 -11083.9 5.20492 224.637 5.20492 -11156.6 -236.427 238.968 -232.034 -13714.2 GPRESSURE: 1977800 1181.68 0.179021 242.693 -13.2753 621.574 -169.952 389.738 -59.0235 -1158.77 PRESSAVG: 1977800 759.643 -101.658 138.263 -101.658 482.099 -41.2291 150.464 -35.8068 -1187.93 GPRESSAVG: 1977800 754.765 -100.905 135.752 -103.365 473.912 -49.0289 155.413 -29.2186 -1184.11 ENERGY: 1977800 6412.4819 12218.6059 5087.1821 247.7743 -113149.3965 905.1340 1.7827 0.0000 35156.8725 -53119.5632 308.0227 -88276.4357 -52938.5695 309.4462 -11984.8857 214.8282 454689.6841 17.9382 14.8555 SMD 1977900 -22.8915 -4.5001 -13.679 0 0 -50.166 PRESSURE: 1977900 -11226.9 -133.785 -39.7677 -133.785 -11488.8 278.497 -33.7572 283.019 -13725.3 GPRESSURE: 1977900 1043.3 -128.82 36.2493 -105.525 429.312 351.959 -5.49813 201.52 -1242.93 PRESSAVG: 1977900 736.256 -72.0664 141.868 -72.0664 471.731 -123.941 152.992 -118.162 -1314.69 GPRESSAVG: 1977900 738.566 -73.0178 138.922 -71.6713 474.902 -116.066 157.359 -121.515 -1311.12 ENERGY: 1977900 6244.0494 12448.4729 5002.5293 249.0224 -113352.6300 1088.9666 0.4699 0.0000 35155.5867 -53163.5329 308.0114 -88319.1196 -52977.2399 308.7378 -12146.9791 76.5614 453900.3856 -35.5673 -32.5503 SMD 1978000 -23.0333 -4.94696 -13.3544 0 0 -72.787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1978000 -11587.6 245.655 -60.7033 245.655 -11566.3 -355.716 -51.7189 -357.091 -13809.8 GPRESSURE: 1978000 755.777 -24.2533 92.9062 77.1017 415.341 -348.335 293.458 -258.304 -1398.74 PRESSAVG: 1978000 849.232 -42.9271 160.825 -42.9271 521.753 -29.1601 166.744 -27.3708 -1316 GPRESSAVG: 1978000 846.455 -38.0872 174.064 -46.8952 522.612 -30.456 157.724 -27.8035 -1314.47 TIMING: 1978000 CPU: 46037.7, 0.0230256/step Wall: 46037.7, 0.0230256/step, 25.7247 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1978000 6405.7501 12319.3974 5081.9500 243.9395 -113273.0026 1000.6547 0.7090 0.0000 35072.1662 -53148.4357 307.2805 -88220.6019 -52971.2563 309.1289 -12321.2578 -75.8746 455044.4753 18.3295 18.1985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1978000 WRITING COORDINATES TO DCD FILE AT STEP 1978000 WRITING COORDINATES TO RESTART FILE AT STEP 1978000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1978000 FINISHED WRITING RESTART VELOCITIES SMD 1978100 -23.3885 -4.96318 -13.2828 0 0 -77.8271 PRESSURE: 1978100 -11505.8 126.039 265.515 126.039 -11484.2 118.273 274.56 124.765 -13595.3 GPRESSURE: 1978100 1047.58 62.9802 287.418 27.6862 720.276 37.5213 313.813 122.465 -1242.79 PRESSAVG: 1978100 810.304 49.8646 170.038 49.8646 447.045 -83.9512 181.166 -83.9866 -1214.56 GPRESSAVG: 1978100 811.496 43.6458 160.335 50.3016 448.002 -86.8342 187.647 -83.6161 -1219.31 ENERGY: 1978100 6411.7260 12355.4864 5049.3393 278.8843 -113506.0578 1239.3243 1.2467 0.0000 34992.4338 -53177.6171 306.5819 -88170.0509 -52998.9941 308.2801 -12195.1054 175.0212 455169.9705 14.2645 13.3972 SMD 1978200 -23.8647 -4.3156 -13.6567 0 0 -51.92 PRESSURE: 1978200 -11578.2 -12.2258 204.168 -12.2258 -12088.4 121.411 206.497 127.032 -13849.5 GPRESSURE: 1978200 829.826 115.849 252.055 -66.4342 146.45 104.928 204.86 -25.3314 -1439.69 PRESSAVG: 1978200 771.238 37.2358 106.278 37.2358 384.987 83.0518 108.888 90.2829 -1208.42 GPRESSAVG: 1978200 769.528 34.3123 104.262 24.3496 383.157 91.3856 100.24 93.4932 -1198.55 ENERGY: 1978200 6254.8196 12331.8381 4980.5652 252.7088 -113306.0775 970.1452 0.8297 0.0000 35329.2968 -53185.8740 309.5333 -88515.1708 -52996.7360 309.1838 -12505.3551 -154.4699 455156.3284 -17.3978 -15.2892 SMD 1978300 -24.24 -3.93357 -13.7332 0 0 -46.6725 PRESSURE: 1978300 -11004.8 1.02597 -216.698 1.02597 -11761.6 -0.518106 -210.892 4.19457 -13332.9 GPRESSURE: 1978300 1157.75 133.668 -4.44133 -3.02428 394.878 51.6791 -144.652 66.8298 -1002.06 PRESSAVG: 1978300 925.912 15.4538 117.475 15.4538 346.551 48.198 121.252 54.5641 -1246.68 GPRESSAVG: 1978300 920.802 17.0413 119.831 42.3992 349.336 50.9841 134.868 50.1373 -1258.68 ENERGY: 1978300 6432.6077 12151.5765 4987.3279 246.3945 -113535.9421 1354.4808 0.5716 0.0000 35096.6422 -53266.3408 307.4950 -88362.9831 -53077.9085 308.2873 -12033.1167 183.5255 453990.0297 8.5928 3.8188 SMD 1978400 -24.5008 -3.86264 -14.1406 0 0 -18.4428 PRESSURE: 1978400 -11728.7 58.3996 -141.79 58.3996 -11932.3 108.696 -141.38 112.652 -13909.4 GPRESSURE: 1978400 232.181 63.6732 -123.439 -13.9719 26.0656 125.186 -40.9224 108.835 -1899.31 PRESSAVG: 1978400 873.005 22.4779 97.4017 22.4779 413.245 115.096 101.837 118.662 -1254.5 GPRESSAVG: 1978400 874.459 25.99 97.952 20.8822 400.8 94.1123 93.9729 115.688 -1252.52 ENERGY: 1978400 6368.9692 12301.4294 5018.4576 262.2915 -113059.5569 863.4969 0.7826 0.0000 34962.8268 -53281.3029 306.3225 -88244.1296 -53101.6655 307.2066 -12523.4522 -547.0224 456707.0423 10.5818 7.5812 SMD 1978500 -24.0847 -3.94482 -13.8373 0 0 -39.5804 PRESSURE: 1978500 -11195.4 57.144 152.224 57.144 -11671.9 153.76 150.785 158.188 -13372 GPRESSURE: 1978500 739.408 14.4189 3.64939 -229.631 675.961 -63.9566 152.448 -55.6163 -1187.83 PRESSAVG: 1978500 804.306 11.336 9.72953 11.336 394.43 5.43731 6.50997 13.308 -1297.11 GPRESSAVG: 1978500 806.82 19.842 -0.423304 1.06808 401.991 11.7872 5.61828 13.1267 -1293.11 ENERGY: 1978500 6332.1755 12061.7668 5041.9618 249.7647 -113151.4899 1126.1595 0.7119 0.0000 35046.4469 -53292.5027 307.0552 -88338.9496 -53107.5727 307.5389 -12079.7584 75.8455 455003.8501 -32.7906 -28.1005 SMD 1978600 -23.9642 -4.44718 -13.9082 0 0 -34.7253 PRESSURE: 1978600 -11324.5 -93.539 -164.459 -93.539 -12035.9 98.2646 -149.512 105.078 -13207.4 GPRESSURE: 1978600 834.523 54.9302 -164.752 -165.655 341.511 14.8616 -211.315 58.3093 -1231.23 PRESSAVG: 1978600 825.877 -77.4344 62.853 -77.4344 442.59 17.3816 69.7317 25.1568 -1294.97 GPRESSAVG: 1978600 825.626 -84.4482 71.3654 -66.3139 441.172 17.7464 69.591 33.6065 -1297.23 ENERGY: 1978600 6355.2916 12312.4772 5001.2820 240.8755 -113418.7869 1168.7384 0.6628 0.0000 35166.5093 -53172.9501 308.1071 -88339.4594 -52988.6950 308.6500 -12189.2451 -18.4003 454742.9991 -8.8347 -10.1451 SMD 1978700 -23.7601 -4.65626 -13.9312 0 0 -33.1965 PRESSURE: 1978700 -10828.5 -22.0451 468.409 -22.0451 -11226.1 227.458 483.877 231.15 -12963.3 GPRESSURE: 1978700 1261.08 55.7866 299.812 224.14 594.148 112.781 444.751 109.484 -1002.83 PRESSAVG: 1978700 868.45 26.0389 156.655 26.0389 443.704 -18.9438 173.693 -14.2807 -1330.14 GPRESSAVG: 1978700 879.286 23.2579 158.106 25.3413 435.116 -9.12463 176.815 -24.623 -1333.13 ENERGY: 1978700 6299.9069 12159.6542 5003.5371 255.2981 -113515.3365 1266.5652 1.1015 0.0000 35323.8725 -53205.4009 309.4858 -88529.2735 -53014.5617 308.5169 -11672.6304 284.1342 454694.2204 -5.9949 -6.2431 SMD 1978800 -23.4903 -4.01456 -13.6412 0 0 -53.4177 PRESSURE: 1978800 -11115.8 -326.764 193.388 -326.764 -11203.8 140.504 201.341 133.786 -12944.2 GPRESSURE: 1978800 941.416 -151.803 125.667 -159.352 556.948 -40.5586 117.843 76.6365 -977.391 PRESSAVG: 1978800 728.299 13.7549 154.746 13.7549 521.926 25.5851 168.428 24.2219 -1278.7 GPRESSAVG: 1978800 725.665 14.5954 153.44 17.193 522.844 16.8047 167.249 30.2394 -1273.71 ENERGY: 1978800 6348.9004 12176.9857 5012.4154 255.5195 -113299.0681 1189.8314 1.0120 0.0000 35163.6140 -53150.7897 308.0817 -88314.4037 -52963.2613 308.7859 -11754.6136 173.6575 455009.1124 -9.4902 -8.3989 SMD 1978900 -23.3187 -4.01779 -13.5886 0 0 -57.1415 PRESSURE: 1978900 -11634.7 -308.893 233.928 -308.893 -12142.1 135.444 236.474 146.504 -13263.4 GPRESSURE: 1978900 932.443 -74.0252 322.657 -204.335 -126.951 214.066 369.695 217.123 -1314.09 PRESSAVG: 1978900 851.368 -29.0114 134.633 -29.0114 443.269 59.5138 138.052 61.8093 -1212.59 GPRESSAVG: 1978900 853.205 -28.311 134.23 -37.7462 445.405 71.8159 135.393 60.7688 -1207.95 ENERGY: 1978900 6294.7676 12149.4976 5071.5360 241.4188 -113234.2034 1162.8195 0.7424 0.0000 35123.8286 -53189.5929 307.7331 -88313.4215 -53006.0150 308.7285 -12346.7229 -169.5334 456299.1768 27.3497 30.2183 SMD 1979000 -23.707 -4.23099 -13.4673 0 0 -65.6366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1979000 -11417.9 157.686 230.915 157.686 -11166.2 -41.0367 231.503 -19.5486 -12672.5 GPRESSURE: 1979000 1032.06 116.693 206.949 -17.0116 906.234 -108.378 131.387 -82.116 -538.217 PRESSAVG: 1979000 800.038 -33.9006 118.347 -33.9006 326.166 -33.7713 120.741 -15.8479 -1262.65 GPRESSAVG: 1979000 793.482 -43.7785 120.037 -31.4704 331.037 -40.0955 112.511 -18.0079 -1271.36 TIMING: 1979000 CPU: 46060.8, 0.0230603/step Wall: 46060.8, 0.0230603/step, 25.7571 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1979000 6302.4485 12201.6042 5030.5601 253.0920 -113547.0274 1322.8942 1.5753 0.0000 35239.0279 -53195.8252 308.7424 -88434.8530 -53009.1981 308.3589 -11752.1602 466.6908 454352.5095 -45.4823 -48.9477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1979000 WRITING COORDINATES TO DCD FILE AT STEP 1979000 WRITING COORDINATES TO RESTART FILE AT STEP 1979000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1979000 FINISHED WRITING RESTART VELOCITIES SMD 1979100 -23.6259 -4.15543 -13.3395 0 0 -74.5877 PRESSURE: 1979100 -11079.5 -44.0537 333.679 -44.0537 -11949 388.228 344.463 405.772 -13193.2 GPRESSURE: 1979100 1154.3 -92.5974 123.318 -114.828 336.425 274.673 148.981 89.3782 -1136.73 PRESSAVG: 1979100 833.774 1.14427 183.713 1.14427 338.398 58.2939 190.819 81.3123 -1197.36 GPRESSAVG: 1979100 839.219 13.4835 179.354 -4.24538 343.037 55.1572 205.565 78.0226 -1200.03 ENERGY: 1979100 6372.3996 12262.3092 5024.8962 262.7361 -113505.8238 1340.8647 1.7838 0.0000 35140.6267 -53100.2074 307.8803 -88240.8342 -52912.0442 309.2588 -12073.9271 117.9969 455911.8358 -8.3963 -5.9242 SMD 1979200 -23.4084 -3.8568 -13.2692 0 0 -79.5415 PRESSURE: 1979200 -11562.9 555.357 342.38 555.357 -11905.7 140.862 352.778 151.95 -13447.5 GPRESSURE: 1979200 768.831 272.699 177.724 420.045 275.168 65.0645 207.058 165.634 -1365.96 PRESSAVG: 1979200 878.496 124.488 91.84 124.488 340.354 88.1642 100.713 105.632 -1226.74 GPRESSAVG: 1979200 878.394 122.843 84.0143 130.484 339.819 96.0396 99.9748 110.876 -1220.08 ENERGY: 1979200 6319.8717 12245.0681 5026.8303 253.9364 -113580.4117 1431.8646 0.5800 0.0000 35201.7120 -53100.5485 308.4155 -88302.2604 -52915.7585 308.8612 -12305.3920 -107.3190 455859.2537 -2.6313 -0.6236 SMD 1979300 -23.5026 -4.18844 -13.591 0 0 -57.2517 PRESSURE: 1979300 -11294.9 155.403 367.386 155.403 -11888.3 -280.144 372.592 -267.283 -12979.2 GPRESSURE: 1979300 948.136 240.875 161.826 110.438 391.745 -86.537 349.866 -121.827 -996.084 PRESSAVG: 1979300 868.181 80.7226 223.521 80.7226 310.946 66.4152 229.509 76.5887 -1186.3 GPRESSAVG: 1979300 861.482 82.6676 231.859 67.9831 305.421 67.4332 230.722 72.6474 -1186.25 ENERGY: 1979300 6285.1800 12331.4898 4999.5251 237.1747 -113115.7917 1036.0147 1.1145 0.0000 35216.1947 -53009.0982 308.5424 -88225.2929 -52818.7788 308.9643 -12054.1325 114.5991 456539.6931 -2.3905 -6.4500 SMD 1979400 -23.2954 -4.30592 -13.5758 0 0 -58.3765 PRESSURE: 1979400 -12009.7 207.271 525.734 207.271 -12449.9 -197.613 536.531 -187.663 -13606.3 GPRESSURE: 1979400 335.902 86.6371 334.573 63.8836 -11.7976 -71.0125 347.139 -30.2832 -1544.05 PRESSAVG: 1979400 798.354 17.5161 118.474 17.5161 269.835 45.9761 128.097 57.9561 -1114.13 GPRESSAVG: 1979400 794.168 11.886 112.136 28.5163 273.48 55.5175 127.512 66.5133 -1117.43 ENERGY: 1979400 6414.4946 12303.7809 5055.2610 258.2476 -113407.8406 1205.6257 0.9771 0.0000 35174.5052 -52994.9485 308.1771 -88169.4537 -52811.3582 308.9913 -12688.6139 -406.6480 457053.5135 -15.3126 -16.5936 SMD 1979500 -23.1291 -4.67144 -14.1836 0 0 -16.2186 PRESSURE: 1979500 -11591.8 -98.1007 373.934 -98.1007 -12094.7 242.161 385.241 232.797 -12501.6 GPRESSURE: 1979500 580.783 -270.228 196.08 -381.411 172.046 180.407 310.49 215.728 -664.739 PRESSAVG: 1979500 740.45 68.3667 200.738 68.3667 381.87 -12.3854 211.51 -13.8073 -1058.39 GPRESSAVG: 1979500 742.376 75.4089 200.545 66.7469 378.09 -21.2912 215.082 -17.8324 -1062.71 ENERGY: 1979500 6340.8214 12313.6000 5024.9422 237.9675 -113227.8083 1087.0629 1.2780 0.0000 35213.9165 -53008.2198 308.5224 -88222.1363 -52824.0015 308.6180 -12062.7001 29.3633 457232.9267 21.3089 19.2532 SMD 1979600 -22.6719 -4.47652 -14.3259 0 0 -6.4014 PRESSURE: 1979600 -11319.1 -57.4125 116.71 -57.4125 -11557.9 287.372 122.185 283.925 -12906.9 GPRESSURE: 1979600 922.248 -92.3642 146.454 -15.2092 571.951 227.062 108.806 168.386 -840.191 PRESSAVG: 1979600 675.865 45.6485 32.7661 45.6485 262.151 83.5086 42.1051 77.2841 -977.238 GPRESSAVG: 1979600 678.804 37.8909 46.8716 44.2817 262.426 72.4895 35.1962 62.1704 -971.129 ENERGY: 1979600 6289.5654 12161.0975 5069.0515 246.3717 -113708.1594 1584.0778 0.7977 0.0000 35347.7879 -53009.4098 309.6953 -88357.1977 -52827.8855 308.9557 -11927.9738 218.0026 456888.3717 -13.0739 -9.9663 SMD 1979700 -22.9027 -3.92523 -14.0683 0 0 -24.3658 PRESSURE: 1979700 -11143.4 -43.3104 -188.924 -43.3104 -12321.5 -181.182 -186.556 -173.122 -13550.5 GPRESSURE: 1979700 884.781 -68.4365 -253.402 -10.3974 39.1492 -54.6307 30.9691 -44.7614 -1333.98 PRESSAVG: 1979700 808.714 71.773 103.533 71.773 313.775 -10.3477 108.758 -6.19833 -1135.9 GPRESSAVG: 1979700 805.961 95.2561 97.3176 69.2638 320.524 -8.81021 113.628 10.1844 -1140.59 ENERGY: 1979700 6419.1014 12391.6167 5070.4177 249.5128 -113489.6149 1371.3828 0.7857 0.0000 35108.0378 -52878.7600 307.5948 -87986.7978 -52695.9218 308.7981 -12338.4895 -136.6835 457484.3936 -4.4710 -4.7023 SMD 1979800 -23.4238 -3.48278 -13.712 0 0 -49.1927 PRESSURE: 1979800 -11391.5 -452.406 302.778 -452.406 -11432.8 128.203 298.57 132.641 -12622.3 GPRESSURE: 1979800 726.581 -199.129 122.502 -183.178 881.21 -42.24 108.176 165.014 -819.024 PRESSAVG: 1979800 819.849 47.6375 149.775 47.6375 286.766 14.1183 147.367 21.1031 -1101.14 GPRESSAVG: 1979800 818.696 36.5214 145.274 55.0953 281.926 23.4442 142.347 17.3092 -1096.34 ENERGY: 1979800 6361.4898 12239.8969 5123.4805 250.2666 -113385.3795 1279.9420 0.8271 0.0000 35197.4212 -52932.0554 308.3779 -88129.4766 -52745.9444 309.3446 -11815.5457 262.9224 457895.2594 1.8241 1.4287 SMD 1979900 -24.0531 -3.17417 -13.7636 0 0 -45.6756 PRESSURE: 1979900 -11815.4 -345.316 164.657 -345.316 -11614.5 82.3621 174.461 86.5356 -13055.1 GPRESSURE: 1979900 442.161 -21.9578 15.5814 -169.462 406.637 -28.5333 -188.421 47.236 -1096.27 PRESSAVG: 1979900 726.441 17.138 113.105 17.138 439.323 40.2894 115.437 45.2754 -1161.29 GPRESSAVG: 1979900 732.92 4.59308 115.81 14.6209 443.142 35.5222 121.455 45.1546 -1164.81 ENERGY: 1979900 6406.3301 12250.6539 5062.7213 251.1580 -113606.8657 1402.8666 1.3011 0.0000 35322.3832 -52909.4516 309.4728 -88231.8348 -52724.5958 310.0944 -12161.6333 -82.4892 456851.3894 1.4930 3.7517 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1980000 -24.0279 -2.92344 -13.4132 0 0 -70.0927 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1980000 -11453.2 166.876 -89.3547 166.876 -12004.4 123.857 -87.9576 133.137 -13209.8 GPRESSURE: 1980000 1026.47 135.58 -145.873 24.7676 327.697 146.965 -211.97 -96.1717 -895.588 PRESSAVG: 1980000 749.595 67.6844 59.1263 67.6844 367.127 13.813 64.4451 18.8805 -1063.73 GPRESSAVG: 1980000 749.984 62.3852 59.2995 65.5973 370.222 14.0277 54.8268 23.7474 -1064.73 TIMING: 1980000 CPU: 46083.9, 0.0231682/step Wall: 46083.9, 0.0231682/step, 25.8712 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980000 6477.9480 12151.8570 5045.0774 238.1841 -113451.2654 1368.5083 1.3455 0.0000 35239.3810 -52928.9641 308.7455 -88168.3451 -52746.9712 310.0656 -12222.4503 152.8603 456370.7500 17.6650 18.4913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1980000 WRITING COORDINATES TO DCD FILE AT STEP 1980000 WRITING COORDINATES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART VELOCITIES SMD 1980100 -23.7822 -3.68685 -13.2458 0 0 -81.7909 PRESSURE: 1980100 -11897.8 178.821 171.663 178.821 -11465.6 -132.836 173.379 -120.165 -12938.3 GPRESSURE: 1980100 670.079 -22.2504 -30.3008 206.724 678.215 -128.381 21.0474 -115.896 -814.114 PRESSAVG: 1980100 658.349 92.0423 130.925 92.0423 418.059 56.3748 132.575 69.5283 -1056.86 GPRESSAVG: 1980100 651.709 92.9841 130.133 88.2742 412.631 60.1462 143.942 63.9684 -1053.77 ENERGY: 1980100 6357.6336 12324.6433 5004.5195 243.0961 -113362.1109 1256.0775 1.9473 0.0000 35157.3102 -53016.8832 308.0265 -88174.1934 -52834.5811 309.2206 -12100.5744 178.0598 456137.8220 6.5177 3.5233 SMD 1980200 -23.4968 -4.40918 -13.1574 0 0 -88.0053 PRESSURE: 1980200 -11618.6 277.528 221.194 277.528 -11600.6 -141.172 224.505 -126 -13133.1 GPRESSURE: 1980200 740.3 19.0009 17.9916 98.1153 712.227 -250.191 59.7408 -52.8385 -1094.61 PRESSAVG: 1980200 657.017 31.6358 125.107 31.6358 322.59 63.0649 129.421 76.0007 -976.739 GPRESSAVG: 1980200 655.379 42.0537 124.798 27.1583 321.423 55.7433 123.14 74.1565 -976.37 ENERGY: 1980200 6404.1620 12243.7680 5040.3890 233.2604 -113349.8521 1321.8489 0.5712 0.0000 35140.5923 -52965.2604 307.8800 -88105.8527 -52782.4826 308.5407 -12117.4457 119.3056 456272.2354 0.9559 0.1441 LDB: ============= START OF LOAD BALANCING ============== 46133 LDB: ============== END OF LOAD BALANCING =============== 46133 SMD 1980300 -23.0408 -4.80256 -13.1121 0 0 -91.2194 PRESSURE: 1980300 -11730.1 -55.8807 466.165 -55.8807 -11614.9 -12.4598 467.678 6.96586 -13148.6 GPRESSURE: 1980300 666.216 -53.8887 309.665 -8.0807 477.387 -24.2205 195.062 192.478 -941.892 PRESSAVG: 1980300 661.997 7.92928 92.5723 7.92928 426.121 4.51946 91.3742 19.1453 -1076.12 GPRESSAVG: 1980300 659.732 0.730967 95.0666 21.267 431.778 8.42295 92.201 31.1582 -1071.86 ENERGY: 1980300 6396.9608 12205.5072 5045.3645 248.6780 -113171.0770 1127.9375 1.1547 0.0000 35150.7661 -52994.7082 307.9692 -88145.4743 -52808.4249 308.7769 -12164.5709 67.2368 456140.5769 4.0003 6.5508 LDB: ============= START OF LOAD BALANCING ============== 46135.3 LDB: TIME 46135.3 LOAD: AVG 1.53754 MAX 1.59606 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25432 LDB: TIME 46135.3 LOAD: AVG 1.53754 MAX 1.59606 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25432 LDB: ============== END OF LOAD BALANCING =============== 46135.3 SMD 1980400 -22.495 -4.81284 -13.4796 0 0 -65.7533 PRESSURE: 1980400 -12135.6 370.209 124.57 370.209 -12008.7 504.016 130.85 530.19 -14025 GPRESSURE: 1980400 81.7866 240.501 265.688 325.418 141.947 290.575 184.727 361.956 -1757.68 PRESSAVG: 1980400 713.683 93.4473 159.23 93.4473 471.661 109.042 163.554 129.832 -1144.03 GPRESSAVG: 1980400 719.544 95.1172 161.753 95.3031 470.646 108.709 173.184 120.134 -1146.45 ENERGY: 1980400 6401.9568 12416.1324 5013.5167 241.5791 -113199.7349 933.1190 2.3722 0.0000 35171.8859 -53019.1727 308.1542 -88191.0586 -52830.0515 309.6772 -12723.0911 -511.3152 455807.4060 13.7723 14.5816 SMD 1980500 -22.7949 -4.38875 -13.7364 0 0 -47.9821 PRESSURE: 1980500 -11294.6 223.729 -27.2828 223.729 -11276.9 -0.917508 -23.4768 12.743 -13156.9 GPRESSURE: 1980500 932.243 92.4951 27.6945 99.6016 853.7 -46.1671 -31.8845 91.4818 -755.805 PRESSAVG: 1980500 781.354 35.0127 231.606 35.0127 455.614 36.6504 240.028 56.0915 -1200.19 GPRESSAVG: 1980500 789.231 47.6522 233.333 20.7562 450.139 34.861 235.425 55.478 -1198.41 ENERGY: 1980500 6377.2947 12270.9013 5061.2700 263.7293 -113541.0020 1294.4269 1.4115 0.0000 35295.4180 -52976.5504 309.2365 -88271.9684 -52796.2446 309.5481 -11909.4689 343.3794 455341.4013 12.2580 13.6521 SMD 1980600 -23.3038 -3.94494 -14.1071 0 0 -22.2925 PRESSURE: 1980600 -11676.4 279.265 245.042 279.265 -12414.5 -121.331 253.951 -105.555 -14385.7 GPRESSURE: 1980600 409.084 15.7003 76.6187 -205.995 -40.1171 -95.1035 113.881 -129.104 -1926.89 PRESSAVG: 1980600 824.857 38.3014 186.495 38.3014 344.039 44.5747 191.44 62.2256 -1149.69 GPRESSAVG: 1980600 814.146 24.9696 178.202 42.822 352.19 37.9998 183.006 57.6368 -1154.41 ENERGY: 1980600 6422.6316 12196.2536 5073.9246 253.9138 -113308.0915 1082.5850 1.4500 0.0000 35392.9342 -52884.3985 310.0909 -88277.3327 -52692.8228 309.8281 -12825.5362 -519.3079 455506.3924 6.4031 3.9751 SMD 1980700 -23.3954 -3.33635 -14.2589 0 0 -11.8194 PRESSURE: 1980700 -11115.8 225.276 -147.182 225.276 -11219.3 348.566 -141.319 363.581 -13078.8 GPRESSURE: 1980700 970.028 142.012 -182.135 72.4523 1080.11 198.528 -237.756 -11.3076 -1025.45 PRESSAVG: 1980700 861.679 76.6064 153.238 76.6064 331.641 32.4523 161.9 50.0809 -1161.54 GPRESSAVG: 1980700 858.381 85.3003 148.048 71.1996 334.649 44.8591 162.977 57.6912 -1165.38 ENERGY: 1980700 6377.1245 12217.8138 5058.8992 237.7366 -113150.8197 1082.4826 0.8369 0.0000 35190.2726 -52985.6535 308.3153 -88175.9261 -52803.0183 308.6362 -11804.6185 341.5612 456652.1602 10.5943 9.2170 SMD 1980800 -23.4157 -2.94763 -14.6944 0 -0 18.3687 PRESSURE: 1980800 -11742.6 205.439 9.9738 205.439 -11595.3 99.2651 17.9826 112.391 -13441.4 GPRESSURE: 1980800 689.176 5.71142 -175.041 150.871 631.56 30.3929 78.3772 -134.427 -1036.41 PRESSAVG: 1980800 784.44 7.23245 52.7494 7.23245 405.904 25.7908 57.5003 38.7567 -1144.25 GPRESSAVG: 1980800 798.322 7.59978 54.7644 19.8833 394.792 21.8344 73.5152 29.5721 -1142.19 ENERGY: 1980800 6416.2978 12133.5181 5080.7934 256.2810 -113203.6199 1214.2837 1.2623 0.0000 35188.6513 -52912.5323 308.3011 -88101.1836 -52733.2857 308.5741 -12259.7585 94.7740 456615.0835 15.3651 16.9750 SMD 1980900 -23.711 -2.72939 -15.2163 0 -0 54.5599 PRESSURE: 1980900 -12122 150.766 169.863 150.766 -12617.2 314.08 184.054 327.943 -13972.8 GPRESSURE: 1980900 179.72 -86.6764 145.723 113.999 -279.63 194.798 -9.93163 223.675 -1950.64 PRESSAVG: 1980900 878.284 97.1437 140.53 97.1437 323.425 107.65 150.998 121.988 -1230.5 GPRESSAVG: 1980900 864.744 93.7907 143.191 93.0627 321.35 103.932 145.816 123.841 -1225.89 ENERGY: 1980900 6386.3314 12288.1291 5065.5864 261.7842 -113314.2833 1009.9021 2.0476 0.0000 35393.7003 -52906.8021 310.0976 -88300.5024 -52716.4261 308.7350 -12904.0147 -683.5164 457301.5531 -9.5975 -13.2663 SMD 1981000 -23.8735 -2.37808 -15.1513 0 -0 49.9752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1981000 -11503.5 -55.6846 134.141 -55.6846 -11604.8 376.401 148.65 378.13 -13079 GPRESSURE: 1981000 709.872 -11.3628 108.176 -16.0531 569.791 242.569 129.901 327.837 -950.632 PRESSAVG: 1981000 759.691 64.7838 66.0656 64.7838 319.556 200.154 79.9652 208.271 -1016.16 GPRESSAVG: 1981000 758.039 54.2419 70.8194 72.2613 318.878 203.651 78.0202 212.412 -1012.02 TIMING: 1981000 CPU: 46107.2, 0.023276/step Wall: 46107.2, 0.023276/step, 25.9851 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1981000 6410.7079 12266.3330 5055.1960 238.6605 -113317.8530 1185.5184 1.4079 0.0000 35235.4228 -52924.6065 308.7109 -88160.0293 -52744.3273 309.2701 -12062.4707 109.6770 456125.0693 21.0278 21.6318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1981000 WRITING COORDINATES TO DCD FILE AT STEP 1981000 WRITING COORDINATES TO RESTART FILE AT STEP 1981000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1981000 FINISHED WRITING RESTART VELOCITIES SMD 1981100 -23.7345 -2.93674 -15.1022 0 -0 46.4966 PRESSURE: 1981100 -11381 25.5361 -62.5706 25.5361 -11759.2 131.545 -62.5637 149.939 -12615.5 GPRESSURE: 1981100 754.112 20.3005 183.653 222.242 471.013 37.9391 184.07 331.911 -863.108 PRESSAVG: 1981100 764.278 26.1303 64.6188 26.1303 293.066 188.594 64.6493 202.371 -1163.05 GPRESSAVG: 1981100 771.763 41.3904 70.9765 21.1115 303.403 187.683 75.7862 197.857 -1168.88 ENERGY: 1981100 6417.5558 12353.1532 5026.3742 258.0603 -113644.4514 1422.6049 0.9097 0.0000 35266.1003 -52899.6929 308.9796 -88165.7932 -52720.3614 309.3391 -11918.5873 120.6724 455023.5051 -35.2364 -31.2383 SMD 1981200 -23.6712 -3.7503 -15.3024 0 -0 60.3332 PRESSURE: 1981200 -11036.2 157.701 -10.6903 157.701 -11985.3 258.8 -11.7796 283.311 -12995.2 GPRESSURE: 1981200 973.298 185.635 -75.4952 52.7722 231.23 28.0388 -3.07152 175.32 -1121.8 PRESSAVG: 1981200 828.845 -14.03 103.607 -14.03 393.225 104.84 104.446 126.035 -1153.61 GPRESSAVG: 1981200 833.256 -17.2329 92.3316 -11.8506 388.889 101.908 83.5532 139.086 -1153.93 ENERGY: 1981200 6419.8050 12343.7116 5074.5973 257.1261 -113417.3361 1198.8998 1.5581 0.0000 35207.8647 -52913.7735 308.4694 -88121.6381 -52730.4435 309.9734 -12005.5959 27.5770 455039.1008 22.8201 22.7386 SMD 1981300 -23.0506 -4.09838 -15.2934 0 -0 59.6432 PRESSURE: 1981300 -11546.2 -21.4125 276.139 -21.4125 -11823.9 144.721 273.707 167.563 -13542.5 GPRESSURE: 1981300 694.409 -95.3874 241.6 -152.596 372.193 -59.3552 195.032 -81.8078 -1553.39 PRESSAVG: 1981300 705.407 6.97967 122.106 6.97967 366.708 27.5128 115.167 48.3431 -1090.95 GPRESSAVG: 1981300 708.353 -2.97225 118.423 8.24567 365.682 36.2323 117.909 39.2684 -1091.45 ENERGY: 1981300 6359.0415 12228.8868 4972.7976 242.4272 -113156.0196 1034.3374 1.0533 0.0000 35477.9173 -52839.5585 310.8354 -88317.4758 -52650.1092 310.1148 -12304.2251 -162.2629 455117.6016 -6.2799 -5.8053 SMD 1981400 -23.1472 -4.35323 -15.3915 0 -0 66.3878 PRESSURE: 1981400 -11273.1 -375.549 161.651 -375.549 -11784.2 527.482 152.676 545.169 -13385.7 GPRESSURE: 1981400 942.143 -208.706 11.8683 -334.81 455.652 293.055 -32.4049 203.768 -1334.35 PRESSAVG: 1981400 859.756 -58.4612 78.2539 -58.4612 394.719 57.8817 73.251 78.6907 -1217.24 GPRESSAVG: 1981400 849.488 -61.4679 82.4202 -60.4218 401.275 58.5249 80.9489 68.2755 -1210.19 ENERGY: 1981400 6468.5047 12375.7945 4987.8469 259.2988 -113234.8193 1231.0449 1.2482 0.0000 35097.7472 -52813.3342 307.5046 -87911.0814 -52629.2052 310.6240 -12147.6489 21.1488 455274.0764 12.4118 13.5257 SMD 1981500 -23.9493 -4.38165 -15.224 0 -0 54.6824 PRESSURE: 1981500 -11697 357.498 207.212 357.498 -12007.8 100.508 200.389 106.251 -13888.5 GPRESSURE: 1981500 881.795 44.9346 285.209 145.021 520.863 42.9217 163.185 114.132 -1388.85 PRESSAVG: 1981500 781.221 22.1691 128.923 22.1691 424.026 96.77 123.283 107.052 -1125.08 GPRESSAVG: 1981500 780.784 38.9721 142.303 16.9037 425.011 99.7927 125.801 120.585 -1124.58 ENERGY: 1981500 6478.5360 12298.2543 5012.0971 249.2212 -113442.6169 1123.9295 0.7276 0.0000 35428.8213 -52851.0298 310.4053 -88279.8512 -52660.2165 310.4705 -12531.1066 4.6013 455058.6586 26.7234 27.0731 SMD 1981600 -23.9213 -4.34619 -14.2662 0 0 -11.9396 PRESSURE: 1981600 -11407.5 132.963 -454.104 132.963 -12222.7 -29.1449 -455.442 -20.729 -13176.4 GPRESSURE: 1981600 840.722 -142.798 -341.47 -8.3434 426.782 -30.8213 -434.984 -150.562 -1116.46 PRESSAVG: 1981600 780.564 132.855 9.43765 132.855 472.097 77.1051 8.84509 84.9855 -1339.67 GPRESSAVG: 1981600 785.097 129.593 6.45955 136.069 464.591 74.6542 -4.65356 82.5215 -1340.4 ENERGY: 1981600 6392.9608 12291.1926 5062.6058 245.6033 -113803.0902 1278.8901 1.1194 0.0000 35537.6766 -52993.0416 311.3590 -88530.7182 -52803.3216 310.3180 -12268.8655 50.3465 454124.7757 -29.0036 -30.2370 SMD 1981700 -23.9721 -4.14074 -13.7382 0 0 -48.6919 PRESSURE: 1981700 -10986.1 -92.8239 328.961 -92.8239 -11584.5 278.237 332.989 283.12 -13213.8 GPRESSURE: 1981700 1068.84 126.724 162.267 30.3163 526.345 125.798 115.129 159.264 -1143.11 PRESSAVG: 1981700 785.094 -19.5735 54.9852 -19.5735 431.34 71.5317 52.5796 79.3525 -1169.9 GPRESSAVG: 1981700 785.517 -19.3017 45.0307 -24.1658 424.212 65.9655 55.4084 71.2058 -1175.96 ENERGY: 1981700 6344.1353 12114.6933 5036.8391 266.4231 -113177.9363 1087.9173 1.1474 0.0000 35243.9130 -53082.8678 308.7852 -88326.7808 -52899.1552 309.5520 -11928.1506 150.6927 455239.7102 15.5108 11.2568 SMD 1981800 -23.9645 -4.67657 -13.392 0 0 -72.8162 PRESSURE: 1981800 -11205.3 -163.401 374.384 -163.401 -11931.3 73.529 381.912 93.9121 -13943.2 GPRESSURE: 1981800 730.133 134.542 489.205 -75.2495 331.156 50.5383 443.622 271.021 -1372.63 PRESSAVG: 1981800 822.348 14.2488 107.646 14.2488 349.39 67.9215 116.895 81.0056 -1050.95 GPRESSAVG: 1981800 819.234 12.8224 107.538 13.7384 362.912 65.6223 126.293 92.95 -1038.86 ENERGY: 1981800 6404.3498 12316.4868 4988.2203 271.4423 -113353.5896 1152.2484 2.3776 0.0000 35222.8244 -52995.6400 308.6005 -88218.4644 -52806.0974 309.5520 -12359.9170 -103.7813 454042.7878 40.2615 47.7605 SMD 1981900 -23.5733 -4.85959 -12.7677 0 0 -116.262 PRESSURE: 1981900 -11128.3 -89.992 -187.537 -89.992 -11563 48.533 -197.928 73.6494 -13314.8 GPRESSURE: 1981900 992.319 -83.5059 28.7666 -41.209 554.924 19.5592 -35.2734 -146.807 -899.275 PRESSAVG: 1981900 750.829 51.1125 99.8011 51.1125 413.683 80.84 98.1212 105.114 -1156.66 GPRESSAVG: 1981900 758.196 53.4639 104.456 54.6028 412.923 83.2501 102.381 114.372 -1163.15 ENERGY: 1981900 6268.2709 12186.8298 5025.1635 239.2109 -113209.6875 1002.4155 3.9910 0.0000 35482.0103 -53001.7957 310.8713 -88483.8060 -52808.6515 310.3597 -12002.0436 215.9895 453906.2601 2.6164 2.6550 SMD 1982000 -22.956 -4.29198 -13.1313 0 0 -91.0636 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1982000 -11210.9 -30.814 406.493 -30.814 -12139.8 71.2021 414.119 83.7003 -13634.1 GPRESSURE: 1982000 1232.95 121.901 315.046 35.2474 296.636 -68.5991 154.514 -34.9602 -1030.31 PRESSAVG: 1982000 878.948 -51.0605 98.0395 -51.0605 285.992 88.5749 93.4858 111.052 -1090.95 GPRESSAVG: 1982000 877.385 -63.9309 95.015 -52.9848 290.009 84.1059 81.2806 104.746 -1094.99 TIMING: 1982000 CPU: 46130.3, 0.0230634/step Wall: 46130.3, 0.0230634/step, 25.7413 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1982000 6396.6960 12319.3940 5004.2206 251.5451 -113757.8208 1354.9457 1.4995 0.0000 35340.3598 -53089.1601 309.6303 -88429.5199 -52906.4562 309.9206 -12328.2554 166.4268 453550.0004 24.6625 24.1343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1982000 WRITING COORDINATES TO DCD FILE AT STEP 1982000 WRITING COORDINATES TO RESTART FILE AT STEP 1982000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1982000 FINISHED WRITING RESTART VELOCITIES SMD 1982100 -22.997 -4.24886 -13.6699 0 0 -53.7135 PRESSURE: 1982100 -12001.8 -306.685 206.562 -306.685 -12453.3 92.3127 215.132 103.852 -14021.1 GPRESSURE: 1982100 738.579 -78.03 46.8516 -140.706 126.79 -47.233 27.4929 -14.8574 -1535.42 PRESSAVG: 1982100 839.334 0.668473 149.033 0.668473 379.504 68.823 158.715 85.4971 -1150.63 GPRESSAVG: 1982100 834.361 15.0667 143.034 1.18987 377.627 67.8206 152.217 84.1781 -1143.54 ENERGY: 1982100 6388.6551 12255.2809 5092.0808 256.7825 -113528.3765 1187.6627 1.1851 0.0000 35264.6325 -53082.0970 308.9668 -88346.7295 -52895.8634 310.5945 -12825.3995 -223.3489 454709.3365 22.7375 22.8166 SMD 1982200 -22.9644 -4.42424 -13.2908 0 0 -80.125 PRESSURE: 1982200 -11949.2 446.654 5.19847 446.654 -11915.5 -138.514 10.7969 -131.166 -13639.7 GPRESSURE: 1982200 705.609 205.672 70.6313 508.036 508.556 -114.617 40.5645 88.485 -1266.6 PRESSAVG: 1982200 762.312 66.8188 150.64 66.8188 405.878 -0.0502602 157.23 7.6773 -1173.5 GPRESSAVG: 1982200 764.813 66.2071 156.527 69.4159 397.652 5.8608 170.367 9.58441 -1176.16 ENERGY: 1982200 6443.7293 12158.8569 5033.3192 233.7207 -113323.8448 1039.9278 1.0668 0.0000 35268.4039 -53144.8202 308.9998 -88413.2241 -52958.6938 309.0792 -12501.4332 -17.4800 454500.8063 -1.7699 -4.5633 SMD 1982300 -23.4546 -4.76834 -13.3234 0 0 -77.9305 PRESSURE: 1982300 -11253.2 198.751 -17.1144 198.751 -11611.1 243.024 -4.60358 245.99 -13701.6 GPRESSURE: 1982300 912.503 20.7062 -3.60336 152.339 505.632 151.272 69.5396 111.998 -1431.3 PRESSAVG: 1982300 780.777 43.5073 191.218 43.5073 511.484 122.401 201.643 126.117 -1222.86 GPRESSAVG: 1982300 770.912 33.2773 201.406 35.9678 510.717 123.19 193.736 126.466 -1227.88 ENERGY: 1982300 6399.6605 12241.8596 5020.1239 235.5434 -113519.0832 1194.9519 0.8997 0.0000 35304.7649 -53121.2793 309.3184 -88426.0442 -52935.6933 308.8412 -12188.6561 -4.3878 455053.8024 23.1342 17.9165 SMD 1982400 -23.6923 -4.75875 -13.5568 0 0 -61.7786 PRESSURE: 1982400 -11490.8 -142.47 -206.98 -142.47 -11488.3 129.989 -199.771 127.519 -13023.4 GPRESSURE: 1982400 488.867 24.0205 96.9589 88.244 657.274 45.6945 -147.111 126.356 -1041.13 PRESSAVG: 1982400 738.879 18.4711 128.102 18.4711 429.71 75.0862 137.314 76.198 -1161.67 GPRESSAVG: 1982400 748.478 28.1125 116.134 25.877 435.91 73.531 142.842 75.8281 -1162.15 ENERGY: 1982400 6415.0673 12176.5971 4980.5816 252.1725 -113513.2856 1183.6465 1.7361 0.0000 35382.0832 -53121.4012 309.9958 -88503.4844 -52936.6299 309.2864 -12000.8271 35.0045 455057.7693 2.3049 7.4141 SMD 1982500 -23.8825 -4.36967 -13.5745 0 0 -60.6206 PRESSURE: 1982500 -11099.7 -94.3494 77.6972 -94.3494 -11336.8 280.084 76.2833 276.457 -12886.4 GPRESSURE: 1982500 1075.7 -140.828 154.59 18.9012 805.525 237.577 219.294 283.253 -799.581 PRESSAVG: 1982500 663.966 -14.8744 77.5979 -14.8744 487.793 105.069 81.5021 100.018 -1188.01 GPRESSAVG: 1982500 669.609 -25.1324 76.8182 -14.3537 490.096 104.558 91.5842 102.382 -1185.6 ENERGY: 1982500 6409.7575 12322.7275 5015.5290 252.9332 -113579.6777 1362.9469 1.0780 0.0000 35048.0280 -53166.6775 307.0690 -88214.7056 -52992.3917 309.0074 -11774.2946 360.5466 455093.8138 -12.0830 -8.6303 SMD 1982600 -24.0282 -4.38694 -13.6863 0 0 -52.9256 PRESSURE: 1982600 -11591.4 244.098 362.576 244.098 -11684.9 79.7753 356.117 74.6686 -13069.6 GPRESSURE: 1982600 954.538 29.8538 150.835 110.031 664.858 142.361 216.919 113.418 -934.586 PRESSAVG: 1982600 788.33 14.7319 126.141 14.7319 499.07 166.455 123.012 159.33 -1192.13 GPRESSAVG: 1982600 795.604 25.0797 133.134 -5.16239 493.882 172.365 107.559 157.4 -1201.28 ENERGY: 1982600 6320.5760 12259.4945 4991.9355 235.6637 -113603.9344 1343.2715 0.4523 0.0000 35216.9880 -53235.5529 308.5493 -88452.5408 -53050.3942 309.2753 -12115.3347 228.2699 454695.2211 31.7573 29.4012 SMD 1982700 -24.5053 -4.60332 -13.4354 0 0 -70.4271 PRESSURE: 1982700 -11600.6 222.909 174.401 222.909 -12337 -137.714 164.137 -144.043 -12797.4 GPRESSURE: 1982700 642.256 258.896 47.8418 301.516 22.0585 -168.62 304.778 13.1004 -983.494 PRESSAVG: 1982700 767.453 81.0578 75.5962 81.0578 415.977 78.0078 67.5803 73.6605 -1158.32 GPRESSAVG: 1982700 762.957 78.1324 65.6675 87.7475 416.135 69.9975 77.3749 71.1591 -1153.1 ENERGY: 1982700 6233.4880 12313.1678 5033.3776 253.7967 -113603.0018 1348.4182 0.5786 0.0000 35210.4124 -53209.7625 308.4917 -88420.1749 -53016.5179 308.6762 -12244.9719 -106.3935 455238.4971 8.3692 8.6644 SMD 1982800 -24.7909 -4.38187 -13.9469 0 0 -34.9578 PRESSURE: 1982800 -11696.7 -7.15682 -189.135 -7.15682 -11774.2 80.1157 -200.611 77.8872 -13200.7 GPRESSURE: 1982800 633.349 50.8112 -161.478 68.8892 471.195 15.9017 -23.1617 237.885 -1222.82 PRESSAVG: 1982800 727.58 -0.13383 -67.4296 -0.13383 452.617 68.7592 -75.6005 65.6505 -1185.36 GPRESSAVG: 1982800 721.661 5.51926 -52.1766 3.6615 452.041 58.7908 -81.4363 69.1779 -1177.65 ENERGY: 1982800 6284.0036 12312.4632 5066.1004 238.3462 -113411.6059 1196.2833 0.7788 0.0000 35121.4614 -53192.1691 307.7124 -88313.6305 -53005.4540 307.8598 -12223.8526 -39.4248 456589.2774 -1.7214 -1.3166 SMD 1982900 -24.1933 -3.87953 -14.2813 0 0 -11.7874 PRESSURE: 1982900 -11878.2 -36.1362 -265.061 -36.1362 -12132.9 -265.841 -284.902 -270.843 -13615.1 GPRESSURE: 1982900 752.699 -84.7467 -273.329 191.207 165.135 -197.141 -79.9722 -23.0616 -1336.63 PRESSAVG: 1982900 703.467 106.297 -78.3341 106.297 400.775 -0.218261 -96.4318 -0.500124 -1147.22 GPRESSAVG: 1982900 704.623 96.5777 -81.3608 111.812 404.943 12.2407 -81.4538 -3.95436 -1152.48 ENERGY: 1982900 6347.9909 12301.2488 5064.0846 254.6281 -113546.3524 1274.9270 1.1706 0.0000 35188.1763 -53114.1262 308.2969 -88302.3025 -52928.5323 308.5304 -12542.0308 -139.5987 456178.1671 -14.3257 -14.3036 SMD 1983000 -23.4346 -2.92854 -14.195 0 0 -17.8535 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1983000 -11869.7 -165.674 149.499 -165.674 -11798.8 234.647 129.725 226.082 -13843.8 GPRESSURE: 1983000 465.43 -140.22 91.8598 -249.348 340.313 124.101 260.581 -22.0542 -1614.03 PRESSAVG: 1983000 707.081 28.9065 3.67788 28.9065 398.004 30.8052 -15.7851 23.5339 -1130.26 GPRESSAVG: 1983000 707.563 36.7541 2.49946 32.8973 394.88 32.4496 -28.0433 20.6278 -1133.12 TIMING: 1983000 CPU: 46153.4, 0.0231134/step Wall: 46153.4, 0.0231134/step, 25.7907 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1983000 6391.0833 12227.0299 5002.5347 248.2971 -113731.2316 1348.5920 1.1232 0.0000 35343.5791 -53168.9923 309.6585 -88512.5713 -52977.9869 309.2819 -12504.0978 -269.4298 455759.8177 -8.3901 -10.2263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1983000 WRITING COORDINATES TO DCD FILE AT STEP 1983000 WRITING COORDINATES TO RESTART FILE AT STEP 1983000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1983000 FINISHED WRITING RESTART VELOCITIES SMD 1983100 -23.7609 -2.14414 -14.292 0 0 -11.1888 PRESSURE: 1983100 -11395.6 168.031 75.1183 168.031 -11574 372.072 71.4856 357.045 -13497.8 GPRESSURE: 1983100 811.706 153.766 31.1624 -124.454 592.27 274.655 209.366 307.609 -1463.8 PRESSAVG: 1983100 776.352 55.7787 89.5164 55.7787 504.389 34.2098 71.1471 25.1569 -1269.81 GPRESSAVG: 1983100 768.044 48.0343 84.8342 56.5195 506.807 30.8696 76.5881 39.6434 -1261.55 ENERGY: 1983100 6400.8518 12315.1457 5012.9644 260.8382 -113405.1376 1218.6624 0.5897 0.0000 35031.7562 -53164.3293 306.9265 -88196.0855 -52978.3329 308.8046 -12155.8052 -19.9396 456133.0526 3.6427 4.4331 SMD 1983200 -23.4356 -2.60802 -14.5687 0 -0 7.96837 PRESSURE: 1983200 -11277.7 68.8415 148.097 68.8415 -11615.8 -85.786 131.753 -81.3804 -13562.4 GPRESSURE: 1983200 974.644 -90.1997 58.9816 65.4683 327.364 18.5501 199.082 3.95144 -1654.09 PRESSAVG: 1983200 843.939 -5.14743 80.5373 -5.14743 361.285 82.536 67.5406 80.4233 -1173.6 GPRESSAVG: 1983200 851.514 -7.11167 74.0588 -12.0925 361.697 78.5733 70.3576 70.1864 -1181.77 ENERGY: 1983200 6356.0358 12223.0139 5032.5533 236.4967 -113527.1702 1176.1554 1.0960 0.0000 35322.6811 -53179.1380 309.4754 -88501.8190 -52997.0861 308.8716 -12151.9547 -117.3613 454978.0142 10.5426 10.4800 SMD 1983300 -23.3874 -3.3478 -14.767 0 -0 21.6779 PRESSURE: 1983300 -11038.9 -144.276 119.384 -144.276 -11216 57.5206 109.921 56.7201 -13308.8 GPRESSURE: 1983300 1182.01 -216.335 31.0805 -3.76499 785.768 240.734 155.959 -13.6549 -928.365 PRESSAVG: 1983300 844.026 -12.5586 63.534 -12.5586 448.406 33.0784 51.8206 35.6033 -1273.62 GPRESSAVG: 1983300 841.889 -10.13 72.814 -6.32925 443.532 44.3972 38.3536 35.5218 -1262.29 ENERGY: 1983300 6287.4473 12340.0572 5034.4227 273.4018 -113250.0490 992.9343 0.5441 0.0000 35066.2481 -53254.9935 307.2287 -88321.2416 -53068.6004 308.4953 -11854.5850 346.4722 454536.9527 6.2697 7.7117 SMD 1983400 -23.6068 -3.66811 -14.9695 0 -0 35.6783 PRESSURE: 1983400 -11999.9 0.427413 -46.0551 0.427413 -12288.6 42.7771 -51.2437 37.0556 -13912.4 GPRESSURE: 1983400 160.889 183.017 188.824 73.225 -122.073 155.094 147.148 52.9655 -1673.42 PRESSAVG: 1983400 860.51 -53.5434 149.698 -53.5434 517.704 126.505 141.417 122.155 -1277.18 GPRESSAVG: 1983400 858.451 -42.499 148.358 -51.4412 529.078 117.106 146.055 127.806 -1284.34 ENERGY: 1983400 6409.9113 12296.8679 5046.8283 236.5583 -113499.9219 1005.9162 0.8402 0.0000 35248.8891 -53254.1107 308.8288 -88502.9998 -53065.6427 308.4361 -12733.6357 -544.8662 454568.2764 33.6797 34.3971 SMD 1983500 -23.3635 -3.51657 -14.6804 0 -0 15.5201 PRESSURE: 1983500 -11132.2 143.867 -270.404 143.867 -11976.6 -270.938 -276.532 -267.205 -13227.3 GPRESSURE: 1983500 1055.67 -19.5284 -71.541 375.768 407.071 -231.306 -83.8843 -168.25 -1068.37 PRESSAVG: 1983500 895.3 51.5308 139.677 51.5308 263.026 -107.146 132.329 -106.912 -1099.91 GPRESSAVG: 1983500 885.024 47.4845 145.284 50.4086 268.326 -97.3037 136.491 -114.067 -1100.16 ENERGY: 1983500 6405.1412 12341.4886 4988.3599 238.0283 -113151.0560 1033.2832 1.3764 0.0000 34936.7609 -53206.6174 306.0942 -88143.3783 -53023.5020 308.5763 -12112.0185 131.4539 454727.2726 19.4729 17.7287 SMD 1983600 -23.237 -3.41023 -14.396 0 0 -4.30539 PRESSURE: 1983600 -11783.9 -210.935 37.0337 -210.935 -12157.2 20.5262 34.6931 27.4113 -13400.6 GPRESSURE: 1983600 438.336 -83.5094 -63.7544 -65.9398 195.851 53.8539 90.0171 61.3722 -1110.51 PRESSAVG: 1983600 836.536 5.02099 3.73034 5.02099 468.828 -7.23021 1.13435 0.402445 -1205.04 GPRESSAVG: 1983600 848.94 7.53288 -3.3609 -3.55472 455.9 -16.009 -0.942934 0.153422 -1205.17 ENERGY: 1983600 6374.6921 12224.9636 4975.6579 253.4265 -113352.1872 1002.6915 0.7480 0.0000 35265.2958 -53254.7118 308.9726 -88520.0076 -53060.8718 308.4860 -12447.2335 -158.7731 454776.5509 33.4416 33.2228 SMD 1983700 -23.1147 -3.63111 -14.1073 0 0 -24.4383 PRESSURE: 1983700 -11232.9 -144.653 512.603 -144.653 -11998.8 -120.792 508.762 -115.499 -13807.4 GPRESSURE: 1983700 1030.18 -65.7206 471.67 -117.284 448.042 102.599 540.421 116.276 -1414.34 PRESSAVG: 1983700 951.548 51.516 99.7278 51.516 360.205 22.3945 94.943 27.5652 -1309.21 GPRESSAVG: 1983700 953.501 51.0609 103.378 53.8608 365.095 25.9449 105.705 27.4142 -1297.8 ENERGY: 1983700 6436.4607 12286.3083 5007.3357 246.5117 -113635.8582 1182.6685 1.7904 0.0000 35246.8200 -53227.9630 308.8107 -88474.7830 -53041.6351 308.4283 -12346.3378 21.2938 454710.9706 0.8488 6.9330 SMD 1983800 -23.0416 -4.06711 -14.1933 0 0 -18.5296 PRESSURE: 1983800 -11685.5 -199.586 257.299 -199.586 -12090.7 -94.3503 269.015 -88.8968 -13472.5 GPRESSURE: 1983800 421.602 30.0943 287.674 -183.299 311.43 6.16094 193.107 27.7712 -1354.73 PRESSAVG: 1983800 853.636 48.5604 175.986 48.5604 384.762 19.6575 179.61 26.849 -1202.55 GPRESSAVG: 1983800 851.446 41.4009 171.455 53.3406 383.879 24.2515 174.462 39.3643 -1220.07 ENERGY: 1983800 6276.5209 12517.8388 4998.0202 249.3433 -113391.7140 1039.7339 2.7828 0.0000 35041.1868 -53266.2874 307.0091 -88307.4742 -53083.8264 309.2092 -12416.2502 -207.2317 454856.1347 11.9487 5.0835 SMD 1983900 -23.5636 -3.89247 -14.5094 0 -0 3.36469 PRESSURE: 1983900 -12001.3 -162.356 -19.865 -162.356 -12101.5 147.44 -20.8741 149.489 -13538 GPRESSURE: 1983900 411.755 -188.465 206.176 -155.545 246.057 52.2562 182.85 265.638 -1230.68 PRESSAVG: 1983900 891.166 74.0006 95.0531 74.0006 340.812 -58.3929 100.866 -56.4436 -1230.65 GPRESSAVG: 1983900 898.445 65.4651 98.45 75.4485 339.688 -65.3865 97.5917 -62.4293 -1228.03 ENERGY: 1983900 6442.9184 12230.0997 4975.3521 259.1029 -113273.0136 976.5991 1.8663 0.0000 35139.6666 -53247.4084 307.8719 -88387.0749 -53059.2396 308.6113 -12546.9381 -190.9566 454220.1739 0.4437 3.3680 SMD 1984000 -23.6099 -3.41209 -14.8546 0 -0 27.2786 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1984000 -12005.9 -63.0499 110.278 -63.0499 -12354.8 136.238 118.645 142.491 -12745.8 GPRESSURE: 1984000 592.835 -155.442 322.418 -216.366 259.201 79.9204 326.526 107.507 -790.712 PRESSAVG: 1984000 822.884 -6.22129 115.825 -6.22129 398.939 61.0394 120.96 63.2522 -1168.97 GPRESSAVG: 1984000 810.968 0.895854 119.503 -19.3287 405.051 56.6486 122.121 64.7798 -1169.24 TIMING: 1984000 CPU: 46176.5, 0.0231525/step Wall: 46176.5, 0.0231525/step, 25.8279 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1984000 6474.2082 12265.3700 4941.1442 259.8051 -113799.9613 1415.0388 1.1562 0.0000 35189.5422 -53253.6964 308.3089 -88443.2387 -53067.1901 308.8798 -12368.8443 20.4411 454724.5961 17.6180 15.5913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1984000 WRITING COORDINATES TO DCD FILE AT STEP 1984000 WRITING COORDINATES TO RESTART FILE AT STEP 1984000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1984000 FINISHED WRITING RESTART VELOCITIES SMD 1984100 -23.5389 -3.50926 -14.577 0 -0 7.92387 PRESSURE: 1984100 -11591.5 137.126 377.41 137.126 -12141.1 -12.864 383.476 5.06532 -13079.2 GPRESSURE: 1984100 742.078 15.8038 166.49 81.2073 240.779 77.0633 451.289 -83.6397 -1005.46 PRESSAVG: 1984100 811.811 4.27936 162.837 4.27936 265.969 26.3306 171.187 41.4577 -1069.1 GPRESSAVG: 1984100 814.962 11.9863 158.401 11.7989 255.464 35.9168 161.406 28.2575 -1072.25 ENERGY: 1984100 6466.1442 12282.4237 4962.0874 238.9900 -113564.2773 1167.3040 0.8157 0.0000 35131.8830 -53314.6293 307.8037 -88446.5123 -53125.6081 308.9688 -12270.5715 -7.5359 455709.6989 2.8938 -0.6088 SMD 1984200 -23.3455 -3.68127 -13.9969 0 0 -32.4566 PRESSURE: 1984200 -11422.8 -60.1598 52.5672 -60.1598 -11622.2 253.596 56.5675 270.747 -13074.4 GPRESSURE: 1984200 438.669 16.8179 47.9441 148.478 465.98 117.166 219.553 49.1534 -1022.42 PRESSAVG: 1984200 940.36 61.7897 65.4964 61.7897 193.657 47.774 71.3745 64.6912 -1103.5 GPRESSAVG: 1984200 927.969 64.0056 65.7318 55.5804 197.581 46.8948 72.6287 68.2048 -1095.84 ENERGY: 1984200 6409.0278 12342.8075 4959.2619 231.8978 -113841.3961 1410.8315 0.8015 0.0000 35224.9540 -53261.8141 308.6191 -88486.7681 -53076.2257 308.5056 -12039.8097 -39.2566 455523.8013 10.1713 9.9032 LDB: ============= START OF LOAD BALANCING ============== 46225.5 LDB: ============== END OF LOAD BALANCING =============== 46225.5 SMD 1984300 -23.3819 -3.81696 -14.0755 0 0 -27.0648 PRESSURE: 1984300 -11710.3 -114.545 -36.8902 -114.545 -11956 185.572 -38.3255 192.968 -13450.5 GPRESSURE: 1984300 211.837 -141.387 28.4829 -100.364 -260.011 102.032 36.7261 160.416 -1530.67 PRESSAVG: 1984300 831.268 -18.4436 27.3032 -18.4436 308.098 27.0035 26.3523 38.502 -1198.9 GPRESSAVG: 1984300 838.168 -24.1668 26.6182 -12.4119 307.092 32.7206 34.3445 32.9568 -1204.67 ENERGY: 1984300 6450.0659 12224.1800 4986.1350 233.7571 -113374.0870 887.0816 0.3540 0.0000 35330.5353 -53261.9781 309.5442 -88592.5135 -53073.2270 309.2155 -12372.2595 -526.2827 457025.2282 -19.8461 -19.8036 LDB: ============= START OF LOAD BALANCING ============== 46227.9 LDB: TIME 46227.9 LOAD: AVG 1.53972 MAX 1.58859 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25593 LDB: TIME 46227.9 LOAD: AVG 1.53972 MAX 1.58859 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25593 LDB: ============== END OF LOAD BALANCING =============== 46227.9 SMD 1984400 -23.1843 -4.01865 -13.9717 0 0 -34.3452 PRESSURE: 1984400 -10676.6 -235.617 321.052 -235.617 -11449.6 -48.1104 329.392 -47.2436 -13511.6 GPRESSURE: 1984400 1388.88 -132.318 64.3343 -45.9317 443.12 -82.1177 159.132 -57.558 -1309.43 PRESSAVG: 1984400 851.543 -35.7446 46.9254 -35.7446 344.29 62.7982 50.5074 64.5645 -1195.86 GPRESSAVG: 1984400 858.288 -48.5786 42.6288 -33.5228 344.544 51.1249 54.0932 69.9357 -1189.45 ENERGY: 1984400 6429.6234 12298.5710 4990.1301 239.4378 -113731.4274 1298.8556 0.2091 0.0000 35188.0365 -53286.5639 308.2957 -88474.6004 -53098.8035 308.6270 -11879.2712 174.1878 455307.2059 -0.0087 4.4606 SMD 1984500 -23.3313 -4.00351 -14.0597 0 0 -28.2996 PRESSURE: 1984500 -11182.4 -345.889 -41.9583 -345.889 -11727.6 -43.6057 -38.9382 -37.555 -13473.7 GPRESSURE: 1984500 767.285 -106.618 -181.632 -265.514 373.119 53.2501 -55.0034 -12.357 -1527.1 PRESSAVG: 1984500 814.89 13.1393 151.309 13.1393 364.208 -24.8054 155.184 -19.4345 -1217.26 GPRESSAVG: 1984500 810.559 32.3947 153.997 0.984404 373.083 -17.2933 142.503 -22.7735 -1216.62 ENERGY: 1984500 6399.8812 12339.9506 4993.8653 262.3306 -113552.6323 1199.3637 0.7080 0.0000 35084.7538 -53271.7791 307.3908 -88356.5329 -53082.7401 308.5428 -12127.9177 -128.8978 456819.2561 -12.7205 -10.9928 SMD 1984600 -23.9595 -4.28708 -13.7406 0 0 -50.5384 PRESSURE: 1984600 -11137.8 -45.972 110.56 -45.972 -11670.9 -26.9821 114.099 -15.9281 -13210.8 GPRESSURE: 1984600 1067.74 -65.0939 123.929 -9.09793 694.35 -228.421 200.418 -65.8521 -1197.4 PRESSAVG: 1984600 782.303 74.2582 133.796 74.2582 371.652 -31.3571 137.71 -20.7504 -1171.89 GPRESSAVG: 1984600 790.356 56.9026 133.494 88.3159 367.366 -43.9411 149.861 -19.5553 -1173.2 ENERGY: 1984600 6346.2824 12291.1827 4960.4863 244.6491 -113917.8914 1553.6996 0.5925 0.0000 35246.6667 -53274.3322 308.8094 -88520.9989 -53084.7119 309.0986 -12006.5122 188.2324 455892.5351 -5.9768 -5.1600 SMD 1984700 -24.2804 -4.0061 -13.4015 0 0 -74.1668 PRESSURE: 1984700 -12156.6 95.1963 10.1038 95.1963 -12371.3 312.334 3.4736 324.382 -13501.3 GPRESSURE: 1984700 273.095 314.602 117.914 271.06 151.823 -9.79023 -20.6034 -97.2138 -1277.05 PRESSAVG: 1984700 751.489 -26.5855 93.0062 -26.5855 468.125 -114.894 90.7741 -103.533 -1189.86 GPRESSAVG: 1984700 743.551 -21.6755 100.694 -39.9589 467.929 -103.531 90.159 -96.9608 -1186.81 ENERGY: 1984700 6486.0750 12298.2266 5016.5221 244.1979 -113570.3775 1275.8462 1.2401 0.0000 34965.6925 -53282.5771 306.3477 -88248.2696 -53099.0850 308.8080 -12676.3869 -284.0447 456504.3788 9.9167 8.2219 SMD 1984800 -23.9565 -3.51425 -13.4207 0 0 -72.9012 PRESSURE: 1984800 -11843 25.0348 -247.943 25.0348 -11635.6 168.481 -247.613 174.087 -12907.6 GPRESSURE: 1984800 788.727 138.622 -43.7548 88.9914 911.569 125.57 -162.135 98.9761 -979.298 PRESSAVG: 1984800 701.217 48.2223 52.7637 48.2223 522.339 26.0833 47.6672 37.116 -1264.78 GPRESSAVG: 1984800 706.339 48.7955 43.3405 55.2801 518.589 17.8852 42.3533 36.3148 -1271.31 ENERGY: 1984800 6406.2458 12349.2931 5025.3247 253.6403 -113845.5108 1390.9767 0.9092 0.0000 35096.3294 -53322.7917 307.4922 -88419.1212 -53130.1655 308.2443 -12128.7210 240.3328 454937.1926 -13.7419 -15.4603 SMD 1984900 -23.5862 -3.56243 -13.8293 0 0 -44.5881 PRESSURE: 1984900 -11790.1 279.918 -188.387 279.918 -11673.1 -216.6 -187.581 -227.215 -13288.5 GPRESSURE: 1984900 453.766 216.131 -155.174 183.051 566.518 -290.11 -139.084 27.2716 -1134.91 PRESSAVG: 1984900 628.939 -0.874169 17.3895 -0.874169 553.38 -7.35168 18.4488 -10.5434 -1181.9 GPRESSAVG: 1984900 629.474 10.5796 18.386 -7.83711 550.946 -0.318971 21.3021 -22.8478 -1181.43 ENERGY: 1984900 6486.8101 12211.5391 4997.9340 244.0137 -113426.7764 1122.5678 0.6777 0.0000 35038.2392 -53324.9948 306.9833 -88363.2340 -53144.7231 308.3471 -12250.5561 -38.2095 455726.7179 0.1396 -0.3367 SMD 1985000 -23.4632 -3.31273 -14.0127 0 0 -31.9143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1985000 -11437.1 -133.845 -145.216 -133.845 -11729.2 41.467 -152.344 26.6503 -13663 GPRESSURE: 1985000 632.384 -138.673 -62.9948 -42.3245 571.407 107.328 -252.867 256.884 -1412.06 PRESSAVG: 1985000 725.312 32.0277 68.5024 32.0277 500.825 -65.6671 65.055 -78.6137 -1210.07 GPRESSAVG: 1985000 713.492 23.0007 79.6097 35.9173 506.771 -69.982 55.112 -61.8448 -1202.38 TIMING: 1985000 CPU: 46199.6, 0.0230685/step Wall: 46199.6, 0.0230685/step, 25.7277 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1985000 6358.5503 12185.4291 5008.3107 255.6580 -113587.2035 1229.3920 0.9281 0.0000 35287.5371 -53261.3981 309.1675 -88548.9352 -53074.8053 308.1883 -12276.4391 -69.4225 455757.1915 5.3547 5.9605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1985000 WRITING COORDINATES TO DCD FILE AT STEP 1985000 WRITING COORDINATES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART VELOCITIES SMD 1985100 -23.07 -3.03836 -14.482 0 -0 0.622193 PRESSURE: 1985100 -11381.8 -41.0816 147.21 -41.0816 -12086.7 -39.0622 136.205 -41.2957 -13835.3 GPRESSURE: 1985100 792.104 -39.9528 121.632 93.4356 140.348 119.778 -57.6423 115.36 -1567.46 PRESSAVG: 1985100 819.846 -1.47875 43.4675 -1.47875 421.14 47.2933 31.1638 39.8378 -1164.47 GPRESSAVG: 1985100 829.411 -5.33961 29.4699 3.34623 415.217 45.3513 29.3917 40.5372 -1172.66 ENERGY: 1985100 6471.4747 12283.2480 5025.2436 244.3942 -113610.0354 1108.5490 0.9000 0.0000 35285.9559 -53190.2702 309.1536 -88476.2261 -52998.2076 308.8552 -12434.6069 -211.6681 455924.7167 25.5043 23.9901 SMD 1985200 -23.6118 -2.98814 -14.9009 0 -0 29.6607 PRESSURE: 1985200 -11267.8 -34.475 -39.9776 -34.475 -11654 33.9385 -40.9023 29.9991 -13067.9 GPRESSURE: 1985200 1122.23 148.107 -27.7032 226.584 888.782 153.439 30.3094 118.675 -828.929 PRESSAVG: 1985200 877.411 25.3223 28.3422 25.3223 380.33 -61.0499 26.1834 -64.5477 -1236.98 GPRESSAVG: 1985200 874.039 34.1379 29.4935 26.588 388.397 -50.9227 37.2629 -75.3086 -1239.22 ENERGY: 1985200 6496.8785 12273.4286 4982.2633 240.3041 -113960.7204 1534.5113 0.5159 0.0000 35164.5785 -53268.2400 308.0902 -88432.8186 -53084.4100 309.3689 -11996.5562 394.0283 454829.5376 6.9212 7.7382 SMD 1985300 -24.1686 -3.2122 -14.1204 0 0 -24.6395 PRESSURE: 1985300 -11379.3 23.4003 1.29709 23.4003 -11600.6 76.1676 1.78799 69.5427 -13464.7 GPRESSURE: 1985300 806.31 32.992 -172.333 -13.4393 548.879 -25.1779 -43.0486 96.7888 -1176.93 PRESSAVG: 1985300 745.554 51.0411 86.1347 51.0411 333.032 -59.589 88.2241 -63.6101 -1198.05 GPRESSAVG: 1985300 752.067 47.8211 89.4131 55.9185 323.903 -55.5873 88.056 -62.9651 -1199.51 ENERGY: 1985300 6444.7322 12288.1293 5044.5891 241.6688 -113467.3558 1189.4351 0.3344 0.0000 35087.9893 -53170.4777 307.4191 -88258.4670 -52981.3856 308.0519 -12148.1994 59.4198 455724.7052 -39.8218 -41.1786 SMD 1985400 -24.0868 -2.95751 -14.0636 0 0 -28.6509 PRESSURE: 1985400 -10854.5 -66.4878 -33.8199 -66.4878 -11396 166.213 -24.922 165.377 -12990.2 GPRESSURE: 1985400 959.204 -191.408 -28.3727 -183.476 469.814 113.708 33.2428 152.263 -910.866 PRESSAVG: 1985400 838.077 45.6497 52.3457 45.6497 375.492 115.488 55.4388 113.551 -1206.3 GPRESSAVG: 1985400 833.824 30.0117 48.9401 42.9511 380.924 104.273 40.5177 110.488 -1203.81 ENERGY: 1985400 6411.5225 12266.6340 5051.5509 255.4337 -113951.9290 1548.1858 0.8250 0.0000 35282.3253 -53135.4519 309.1218 -88417.7772 -52946.4286 309.1019 -11746.9268 172.7171 455524.0520 2.4215 3.6443 SMD 1985500 -23.7628 -3.07652 -14.4443 0 0 -2.27481 PRESSURE: 1985500 -10939.6 -152.223 171.642 -152.223 -11454.2 62.4145 166.268 72.5762 -12904.4 GPRESSURE: 1985500 1086.78 -186.632 443.594 -0.350805 436.95 -2.37169 307.554 44.3401 -901.721 PRESSAVG: 1985500 773.568 -31.605 77.2599 -31.605 370.456 -29.4995 79.7924 -27.0723 -1222.6 GPRESSAVG: 1985500 779.714 -16.5375 79.7665 -36.7125 371.041 -27.0673 88.0874 -15.3051 -1226.47 ENERGY: 1985500 6439.6934 12155.3425 5069.1675 242.6070 -113695.8021 1424.2681 1.3883 0.0000 35241.2156 -53122.1195 308.7616 -88363.3352 -52940.1640 309.5467 -11766.0587 207.3367 456528.7610 -26.1923 -25.2373 SMD 1985600 -23.1726 -3.25088 -14.6557 0 -0 12.3494 PRESSURE: 1985600 -11784.1 4.17087 -137.689 4.17087 -11815.2 103.162 -135.25 108.658 -14134.8 GPRESSURE: 1985600 601.201 -38.251 -27.76 30.0693 213.489 154.655 45.8739 88.9114 -1584.48 PRESSAVG: 1985600 873.519 13.8266 46.8455 13.8266 366.975 76.5548 42.9056 86.152 -1337.08 GPRESSAVG: 1985600 871.164 9.0664 44.1537 7.855 362.63 77.9453 44.7651 82.1108 -1318.13 ENERGY: 1985600 6474.2393 12241.8588 4999.5392 235.7506 -113627.2675 1277.1957 0.1700 0.0000 35086.2507 -53312.2631 307.4039 -88398.5138 -53122.9712 308.9966 -12578.0412 -256.5966 455870.2373 -32.1943 -28.1106 SMD 1985700 -23.3164 -3.32164 -14.5131 0 -0 2.37225 PRESSURE: 1985700 -11745 -291.47 261.913 -291.47 -12102.1 -59.4419 266.667 -58.8119 -13495 GPRESSURE: 1985700 805.104 -288.84 207.985 -216.655 355.783 23.9075 134.814 -128.426 -1119.14 PRESSAVG: 1985700 815.535 -85.9908 58.7731 -85.9908 413.341 114.281 62.3793 116.795 -1273.59 GPRESSAVG: 1985700 824.361 -78.978 70.9947 -69.261 421.495 116.665 59.5041 109.1 -1287.51 ENERGY: 1985700 6462.2979 12398.1405 5040.2929 244.7355 -113894.9960 1218.2617 0.3802 0.0000 35249.8060 -53281.0813 308.8369 -88530.8874 -53091.8337 309.5002 -12447.3596 13.9154 455298.3692 -14.9038 -13.8838 SMD 1985800 -23.5904 -3.65726 -14.7088 0 -0 15.8955 PRESSURE: 1985800 -11092.3 -141.309 -19.6232 -141.309 -12128.7 99.4379 -9.0819 94.7637 -13886.3 GPRESSURE: 1985800 811.374 -82.0835 62.2362 -4.89377 82.9233 75.3511 11.2262 -50.2218 -1334.6 PRESSAVG: 1985800 891.546 -57.0385 72.6147 -57.0385 418.531 38.5134 80.826 34.8322 -1240.56 GPRESSAVG: 1985800 885.836 -62.8814 57.0624 -60.1728 411.428 28.8252 79.5587 49.6637 -1243.45 ENERGY: 1985800 6403.5330 12203.4752 5069.9095 267.5531 -113520.7565 1178.1711 1.0561 0.0000 35113.8326 -53283.2259 307.6456 -88397.0585 -53101.0167 308.4725 -12369.0846 -146.7679 455979.6667 23.1734 17.9395 SMD 1985900 -23.5035 -4.00029 -14.6972 0 -0 15.0195 PRESSURE: 1985900 -11363.5 94.1436 90.4751 94.1436 -11012.7 248.183 96.9933 249.729 -13273.4 GPRESSURE: 1985900 1115.59 203.999 106.398 77.7389 1019.1 66.9458 88.4402 176.938 -890.301 PRESSAVG: 1985900 820.92 -87.5925 147.505 -87.5925 365.292 170.331 156.658 167.413 -1323.29 GPRESSAVG: 1985900 823.257 -82.5563 156.731 -88.1372 364.97 170.29 158.833 161.262 -1321.71 ENERGY: 1985900 6287.5202 12231.6368 5050.7433 241.5194 -113902.5342 1408.4092 0.5949 0.0000 35391.8595 -53290.2510 310.0815 -88682.1105 -53102.2514 307.7932 -11883.1919 414.7980 455444.8505 -45.6924 -44.4937 SMD 1986000 -23.4463 -4.1387 -14.7183 0 -0 16.4212 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1986000 -11314.1 -51.2581 162.678 -51.2581 -11601.7 452.804 165.324 456.31 -13497.8 GPRESSURE: 1986000 964.144 45.5463 223.964 87.7513 482.22 279.648 -47.6598 346.596 -1193.67 PRESSAVG: 1986000 827.136 46.0658 83.4863 46.0658 505.079 90.8587 92.3418 93.6813 -1326.02 GPRESSAVG: 1986000 823.901 28.6674 77.2188 46.3844 502.748 98.9541 107.732 98.4224 -1324.21 TIMING: 1986000 CPU: 46222.7, 0.0231259/step Wall: 46222.7, 0.0231259/step, 25.7854 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1986000 6445.9363 12176.3506 5027.2876 238.7089 -113510.0932 1215.8078 1.0487 0.0000 35035.7656 -53369.1876 306.9616 -88404.9532 -53188.1054 307.6861 -12137.8652 84.2315 455523.2453 2.0665 0.8119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1986000 WRITING COORDINATES TO DCD FILE AT STEP 1986000 WRITING COORDINATES TO RESTART FILE AT STEP 1986000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1986000 FINISHED WRITING RESTART VELOCITIES SMD 1986100 -23.2149 -3.79973 -14.5654 0 -0 5.72173 PRESSURE: 1986100 -11624.3 -78.5174 45.9977 -78.5174 -11661.8 79.2443 40.9446 80.0902 -13974.9 GPRESSURE: 1986100 685.489 -126.671 -130.176 -52.5171 225.27 13.2906 106.597 41.7947 -1645.32 PRESSAVG: 1986100 852.104 -67.5182 135.519 -67.5182 491.957 152.047 133.251 152.216 -1253.64 GPRESSAVG: 1986100 841.238 -63.0278 154.868 -79.5368 496.007 143.798 116.953 155.237 -1256.74 ENERGY: 1986100 6449.8330 12192.1498 4974.0592 246.4407 -113757.7959 1265.9093 1.3047 0.0000 35249.9405 -53378.1588 308.8381 -88628.0993 -53178.5119 308.1560 -12420.3415 -244.8533 455904.2208 30.1418 26.8355 SMD 1986200 -23.0192 -3.83398 -14.5279 0 -0 3.05032 PRESSURE: 1986200 -11125 249.679 34.535 249.679 -10959.5 59.032 34.7084 57.903 -13224.4 GPRESSURE: 1986200 968.618 124.647 69.3717 -4.72162 873.636 118.048 -15.8088 -7.91472 -984.211 PRESSAVG: 1986200 688.423 -45.0493 181.456 -45.0493 476.033 109.341 177.257 108.104 -1159.6 GPRESSAVG: 1986200 687.766 -32.5818 173.938 -30.6961 483.266 111.114 172.149 110.229 -1156.83 ENERGY: 1986200 6396.0589 12253.8541 5000.4445 258.5532 -113705.9183 1317.3350 1.0843 0.0000 35118.2632 -53360.3250 307.6844 -88478.5882 -53169.2802 308.1945 -11769.6492 286.0145 455953.1256 1.6190 4.7329 SMD 1986300 -22.7926 -3.36047 -14.5332 0 -0 3.34975 PRESSURE: 1986300 -11100.8 210.408 -7.237 210.408 -11569 203.813 -0.506903 206.075 -13707.7 GPRESSURE: 1986300 1084.32 94.8991 -85.4247 62.6278 674.307 342.309 -40.6147 108.246 -1093.79 PRESSAVG: 1986300 737.925 -35.9748 65.3126 -35.9748 531.803 21.0876 71.0823 22.9006 -1307.64 GPRESSAVG: 1986300 739.807 -46.8158 62.9966 -37.2188 534.479 27.5063 78.1337 6.13101 -1303.45 ENERGY: 1986300 6405.5823 12251.5935 5027.4127 253.1002 -113660.3719 1320.7791 0.4476 0.0000 35018.4498 -53383.0068 306.8099 -88401.4565 -53198.7459 307.5510 -12125.8552 221.6129 455979.4608 -12.6377 -9.7217 SMD 1986400 -23.2701 -3.41568 -14.8225 0 -0 23.3791 PRESSURE: 1986400 -11648.8 241.592 -153.387 241.592 -12564.9 -346.609 -153.29 -334.521 -13993.3 GPRESSURE: 1986400 495.044 -12.6135 21.3337 1.80289 -263.409 -170.078 -124.562 -128.134 -1679.58 PRESSAVG: 1986400 771.16 51.4702 36.1335 51.4702 477.746 35.2447 41.1545 43.503 -1228.82 GPRESSAVG: 1986400 770.551 53.4073 33.9653 53.5802 472.096 34.9679 35.6901 41.2035 -1228.96 ENERGY: 1986400 6451.9309 12288.1171 5044.9559 237.8376 -113110.0423 828.4242 0.4901 0.0000 34977.5458 -53280.7407 306.4515 -88258.2865 -53099.6569 307.6591 -12735.6691 -482.6479 456421.6517 6.6958 4.5631 SMD 1986500 -23.8197 -3.13834 -14.4999 0 -0 0.896671 PRESSURE: 1986500 -10988.9 56.5904 98.2282 56.5904 -11277.1 -443.614 89.8685 -434.944 -13189.2 GPRESSURE: 1986500 1240.08 7.32614 9.21932 47.3366 968.596 -285.024 -106.391 -168.716 -1087.2 PRESSAVG: 1986500 808.229 -91.445 95.2625 -91.445 446.236 -84.3876 91.8029 -77.2039 -1284.26 GPRESSAVG: 1986500 810.739 -91.5616 96.2843 -83.4073 442.657 -88.9721 89.3317 -65.804 -1281.52 ENERGY: 1986500 6382.2343 12192.6797 5063.7047 241.1076 -113797.5303 1333.2421 0.3700 0.0000 35259.7502 -53324.4417 308.9240 -88584.1919 -53132.9482 308.1582 -11818.3990 373.8256 454415.5461 -9.9324 -9.3760 SMD 1986600 -24.1612 -2.9433 -14.4742 0 0 -0.956095 PRESSURE: 1986600 -10960.8 -395.398 81.898 -395.398 -11675.2 8.07886 73.262 22.7249 -13531.3 GPRESSURE: 1986600 944.692 12.6467 -31.2506 -66.0613 481.437 178.898 18.8045 1.13265 -1116.14 PRESSAVG: 1986600 855.166 19.3253 152.903 19.3253 529.071 -9.238 142.343 5.24362 -1237.49 GPRESSAVG: 1986600 847.5 29.0759 143.569 -2.18871 529.808 -4.47745 153.48 -0.734939 -1241.25 ENERGY: 1986600 6323.5510 12229.3015 5039.6921 234.2923 -113488.9428 1121.8610 0.7635 0.0000 35217.3957 -53322.0857 308.5529 -88539.4814 -53132.8970 308.1697 -12055.7609 103.3312 455297.6283 48.9162 45.3520 SMD 1986700 -24.0624 -3.2863 -14.8423 0 -0 24.5473 PRESSURE: 1986700 -11543.1 -502.046 99.552 -502.046 -11883.7 -143.8 97.0921 -124.614 -13900.9 GPRESSURE: 1986700 464.095 -259.05 -123.6 -237.667 285.163 -84.6898 -109.182 -112.032 -1544.63 PRESSAVG: 1986700 669.023 -56.675 40.2016 -56.675 433.368 -15.4983 36.922 1.4083 -1168.05 GPRESSAVG: 1986700 683.244 -63.2363 48.6752 -44.8605 427.806 -17.9214 32.7345 4.35339 -1169.57 ENERGY: 1986700 6371.6499 12174.3952 5034.5470 256.9068 -113461.8054 1171.2190 1.8938 0.0000 35159.9750 -53291.2187 308.0498 -88451.1937 -53102.7988 308.2718 -12442.5676 -265.1243 456911.7916 -21.8864 -19.5057 SMD 1986800 -23.9518 -3.59905 -14.7562 0 -0 18.498 PRESSURE: 1986800 -11801.9 -114.253 430.589 -114.253 -11497.7 199.679 428.532 216.305 -13498.9 GPRESSURE: 1986800 596.744 -72.2327 335.476 -117.71 608.995 243.134 224.354 263.823 -1287.1 PRESSAVG: 1986800 763.451 -21.6103 118.197 -21.6103 472.668 -85.4655 113.413 -69.409 -1181.19 GPRESSAVG: 1986800 757.806 -14.2189 111.427 -29.692 474.569 -82.8356 109.602 -76.3636 -1179.56 ENERGY: 1986800 6501.9135 12257.9776 5007.9235 241.1027 -113622.7045 1166.6545 1.9977 0.0000 35217.5407 -53227.5943 308.5542 -88445.1350 -53043.4877 308.1304 -12266.1561 -27.1191 456731.5432 18.3079 17.6049 SMD 1986900 -23.6861 -3.99393 -14.6546 0 -0 11.3667 PRESSURE: 1986900 -11869.6 -119.157 -140.856 -119.157 -12083.7 -258.71 -143.69 -241.582 -13813.6 GPRESSURE: 1986900 508.819 -7.75403 -65.6148 -216.203 178.435 -149.921 -194.598 -117.254 -1513.46 PRESSAVG: 1986900 720.52 71.8189 116.01 71.8189 461.97 -34.5603 116.791 -20.8168 -1194.12 GPRESSAVG: 1986900 710.752 60.1449 121.898 76.4526 472.166 -31.4808 123.235 -20.1019 -1201.71 ENERGY: 1986900 6536.5760 12259.1816 4940.0832 249.2193 -113582.5623 1145.7473 1.6150 0.0000 35162.9788 -53287.1610 308.0762 -88450.1399 -53101.6968 308.4685 -12588.9812 -275.4028 456542.3944 -3.8769 -6.2635 SMD 1987000 -23.3769 -3.60378 -14.3772 0 0 -7.97963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1987000 -11512.3 204.062 216.336 204.062 -11820.1 -182.809 215.49 -157.925 -13538 GPRESSURE: 1987000 864.795 122.034 218.198 26.2493 477.936 -192.415 152.916 88.788 -1137.66 PRESSAVG: 1987000 720.054 7.42269 -12.3814 7.42269 643.655 -68.1324 -14.6326 -49.0441 -1424.71 GPRESSAVG: 1987000 727.593 15.7583 -7.64766 5.69977 640.647 -73.4945 -10.825 -36.7127 -1415.77 TIMING: 1987000 CPU: 46245.9, 0.0232015/step Wall: 46245.9, 0.0232015/step, 25.8632 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1987000 6462.4597 12122.3150 5006.9914 254.9721 -113777.1754 1336.6415 1.6754 0.0000 35324.7979 -53267.3223 309.4939 -88592.1202 -53084.7829 309.0838 -12290.1733 68.3577 455962.3996 -20.3331 -15.8415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1987000 WRITING COORDINATES TO DCD FILE AT STEP 1987000 WRITING COORDINATES TO RESTART FILE AT STEP 1987000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1987000 FINISHED WRITING RESTART VELOCITIES SMD 1987100 -23.6798 -3.52404 -14.2975 0 0 -13.5826 PRESSURE: 1987100 -11783.3 65.6168 -102.104 65.6168 -11700.3 195.987 -101.774 216.792 -13137.6 GPRESSURE: 1987100 622.267 73.5303 -14.7315 103.935 584.572 105.016 -24.4008 179.894 -1118.89 PRESSAVG: 1987100 856.606 45.7996 7.52871 45.7996 545.803 -12.6864 6.57256 9.98984 -1366.42 GPRESSAVG: 1987100 850.378 35.4534 4.87405 49.2856 544.917 -7.64533 6.41114 1.16821 -1368.31 ENERGY: 1987100 6397.7200 12303.7143 4944.6610 249.9671 -113577.0716 1186.5845 1.2394 0.0000 35200.9306 -53292.2546 308.4087 -88493.1851 -53104.0030 309.1610 -12207.0346 29.3161 455787.8228 11.9967 8.9940 SMD 1987200 -23.938 -3.26934 -14.9048 0 -0 28.5439 PRESSURE: 1987200 -11422.1 -21.9342 13.6617 -21.9342 -11448.5 -108.048 20.6596 -86.0149 -13266.4 GPRESSURE: 1987200 815.157 157.858 -1.55547 90.5249 695.317 -113.922 89.6696 51.4357 -1303.92 PRESSAVG: 1987200 783.262 77.7644 99.5426 77.7644 477.32 21.9699 106.389 39.1598 -1359.6 GPRESSAVG: 1987200 792.041 95.9142 100.934 66.3283 474.016 16.5769 92.6785 50.6067 -1363.89 ENERGY: 1987200 6460.1321 12163.0498 4965.1268 261.4573 -113878.1335 1369.5878 1.5866 0.0000 35317.0029 -53340.1902 309.4256 -88657.1931 -53148.0506 308.8281 -12045.6648 68.8521 456493.8896 -33.0073 -32.6121 SMD 1987300 -23.5475 -3.17989 -14.9371 0 -0 30.7171 PRESSURE: 1987300 -11578.8 151.168 179.371 151.168 -11969.2 107.59 193.397 128.591 -13172.2 GPRESSURE: 1987300 585.213 177.305 53.2817 -36.4488 -21.7175 40.3948 132.467 253.259 -1448.79 PRESSAVG: 1987300 809.362 14.8873 149.739 14.8873 492.771 0.685792 159.505 21.4192 -1268.04 GPRESSAVG: 1987300 806.967 -7.63036 147.829 26.5136 497.634 -3.7738 177.802 16.3834 -1273.42 ENERGY: 1987300 6411.1605 12303.8863 4961.3998 234.8846 -113539.5231 1199.4819 1.4906 0.0000 35175.1174 -53252.1020 308.1825 -88427.2194 -53068.8093 308.3445 -12240.0648 -295.0988 456643.3909 11.3661 10.3940 SMD 1987400 -23.6665 -2.82174 -14.8073 0 -0 21.6271 PRESSURE: 1987400 -10966.1 246.089 211.489 246.089 -11805 6.37933 217.478 25.0393 -13960 GPRESSURE: 1987400 1278.61 18.4832 288.266 343.736 461.347 24.2924 127.793 147.412 -1399.01 PRESSAVG: 1987400 930.794 58.1708 105.712 58.1708 456.865 45.3943 117.208 64.878 -1333.45 GPRESSAVG: 1987400 926.911 59.9192 103.463 47.5163 465.301 42.4357 106.433 70.2689 -1325.54 ENERGY: 1987400 6382.6216 12238.2078 4984.5805 257.7887 -113681.5523 1367.8179 1.1871 0.0000 35224.9362 -53224.4127 308.6190 -88449.3489 -53042.4893 308.5197 -12243.7232 113.6472 455957.5435 18.0684 22.2235 SMD 1987500 -23.7445 -2.83591 -14.8934 0 -0 27.5395 PRESSURE: 1987500 -11427.1 135.16 170.84 135.16 -12039.6 -126.909 168.485 -104.887 -13740.3 GPRESSURE: 1987500 751.991 236.7 219.606 75.0059 377.151 123.704 160.101 137.987 -1226.14 PRESSAVG: 1987500 836.328 131.446 51.9899 131.446 463.381 -52.9862 52.6437 -30.5221 -1352.41 GPRESSAVG: 1987500 844.669 141.839 48.3761 143.56 450.759 -47.4732 47.5753 -48.8224 -1351.65 ENERGY: 1987500 6476.2712 12340.0581 4989.2812 231.0038 -113600.0035 1042.1941 1.2411 0.0000 35271.4759 -53248.4781 309.0267 -88519.9539 -53057.7949 308.9348 -12402.3418 -32.3314 455050.9430 -17.5668 -18.7399 SMD 1987600 -23.9353 -3.00029 -15.0927 0 -0 41.3209 PRESSURE: 1987600 -10830.9 214.852 120.224 214.852 -11744.8 126.777 126.367 151.281 -13768.3 GPRESSURE: 1987600 1273.3 -89.429 206.178 265.325 839.578 127.481 29.8621 22.5545 -1363.29 PRESSAVG: 1987600 945.865 11.2633 53.9499 11.2633 328.409 6.56992 54.5567 32.3844 -1236.11 GPRESSAVG: 1987600 951.737 6.0962 54.164 8.37305 329.79 1.00197 61.3272 50.8521 -1247.57 ENERGY: 1987600 6431.7351 12293.1450 4988.9690 248.2578 -113607.7862 1200.8974 1.5497 0.0000 35174.6495 -53268.5827 308.1784 -88443.2322 -53083.3722 309.6732 -12114.6964 249.8628 454609.6201 12.7221 11.3190 SMD 1987700 -23.7723 -2.84849 -14.6458 0 -0 10.1979 PRESSURE: 1987700 -11156.5 156.89 211.797 156.89 -11449.7 277.759 226.381 296.938 -13565.9 GPRESSURE: 1987700 1109.78 246.575 -104.4 202.935 717.126 182.828 210.959 81.5645 -1340.47 PRESSAVG: 1987700 804.589 103.634 135.715 103.634 495.01 41.1244 146.621 60.9571 -1296.49 GPRESSAVG: 1987700 801.966 98.8937 133.432 104.573 499.059 42.4916 138.855 54.7907 -1286.22 ENERGY: 1987700 6462.7354 12367.3260 5017.4332 230.4913 -113677.7413 1245.4719 1.3182 0.0000 35164.2170 -53188.7484 308.0870 -88352.9654 -53001.4336 309.7783 -12057.3764 162.1427 454290.6717 1.0370 4.9351 SMD 1987800 -23.3968 -2.58151 -14.576 0 -0 5.28142 PRESSURE: 1987800 -11355.5 -303.559 52.1799 -303.559 -11726.9 -141.034 58.4233 -121.405 -13314.2 GPRESSURE: 1987800 777.428 -70.655 -164.243 -149.281 272.389 -108.029 -28.853 -73.6022 -1193.55 PRESSAVG: 1987800 849.242 -3.41635 -12.2125 -3.41635 428.293 147.945 -2.13297 170.141 -1293.77 GPRESSAVG: 1987800 850.538 -0.07129 -19.2711 -8.07206 424.181 149.583 7.23323 164.254 -1286.62 ENERGY: 1987800 6474.9734 12274.5164 5002.1074 245.4059 -113729.6672 1177.1387 1.3118 0.0000 35321.7336 -53232.4801 309.4671 -88554.2137 -53053.2724 309.7014 -12132.2011 -47.9108 453991.7088 -5.4128 -3.9657 SMD 1987900 -23.4815 -2.44504 -14.4051 0 0 -6.66584 PRESSURE: 1987900 -11436.6 142.2 213.559 142.2 -11534 101.733 222.286 116.979 -13410.4 GPRESSURE: 1987900 865.312 115.995 -64.5936 260.595 662.918 84.1147 100.565 310.473 -1314.95 PRESSAVG: 1987900 814.277 -54.399 85.5242 -54.399 493.275 46.034 96.325 63.4371 -1303.17 GPRESSAVG: 1987900 812.718 -49.6665 98.2104 -55.3035 499.019 57.3602 95.644 72.6206 -1316.95 ENERGY: 1987900 6506.8600 12247.0213 5000.8909 262.8654 -113894.0054 1422.1671 1.1178 0.0000 35162.8470 -53290.2360 308.0750 -88453.0830 -53113.3813 309.7506 -12127.0210 71.0920 453845.9378 1.4618 -1.7362 SMD 1988000 -23.3776 -2.59045 -15.0032 0 -0 34.8215 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1988000 -11450.7 -142.751 576.843 -142.751 -11908.7 225.236 584.989 244.066 -13378.9 GPRESSURE: 1988000 1083.92 8.3793 366.92 -396.258 660.19 203.666 481.88 252.508 -913.696 PRESSAVG: 1988000 697.645 -32.8629 90.471 -32.8629 473.065 41.2011 101.572 58.3222 -1252.78 GPRESSAVG: 1988000 702.152 -37.3148 90.2639 -31.3461 469.219 26.8918 98.0056 52.1355 -1251.21 TIMING: 1988000 CPU: 46269, 0.0230345/step Wall: 46269, 0.0230345/step, 25.6707 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1988000 6370.6711 12302.3728 5000.1658 233.8448 -113674.5003 1295.8260 1.6054 0.0000 35142.7398 -53327.2746 307.8988 -88470.0144 -53141.1486 309.2622 -12246.1195 276.8047 454373.7811 -27.3570 -26.6128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1988000 WRITING COORDINATES TO DCD FILE AT STEP 1988000 WRITING COORDINATES TO RESTART FILE AT STEP 1988000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1988000 FINISHED WRITING RESTART VELOCITIES SMD 1988100 -23.2153 -3.19634 -15.1165 0 -0 42.6287 PRESSURE: 1988100 -11616.7 -10.3712 -141.249 -10.3712 -11825.5 415.929 -135.448 438.945 -13593.3 GPRESSURE: 1988100 799.546 74.4591 -227.563 -82.5441 324.951 378.856 -91.6964 376.383 -1230.12 PRESSAVG: 1988100 834.555 -10.2566 16.882 -10.2566 471.33 144.607 26.4189 166.639 -1250.47 GPRESSAVG: 1988100 823.276 -5.67792 13.6851 -7.66702 475.476 141.81 38.3818 168.15 -1248.82 ENERGY: 1988100 6352.7626 12338.1879 5034.1626 242.1591 -113532.4488 1202.9007 2.0291 0.0000 35076.6043 -53283.6423 307.3194 -88360.2466 -53098.6377 308.5337 -12345.1594 -35.2072 454504.2307 18.4708 16.6438 SMD 1988200 -23.431 -4.05784 -15.2183 0 -0 49.626 PRESSURE: 1988200 -11589.1 -249.146 -146.282 -249.146 -11596.8 213.49 -145.343 236.327 -13306.8 GPRESSURE: 1988200 621.901 -40.0476 -242.12 -214.261 683.246 236.078 -177.331 119.975 -917.778 PRESSAVG: 1988200 731.692 -72.3765 85.6055 -72.3765 493.543 97.6342 86.9885 119.641 -1304.21 GPRESSAVG: 1988200 728.5 -73.1383 85.9694 -75.9091 483.3 111.477 83.1884 125.165 -1301.62 ENERGY: 1988200 6355.8506 12306.1076 5000.4111 240.4885 -113456.6470 1216.2038 2.5480 0.0000 35181.6963 -53153.3411 308.2401 -88335.0374 -52968.5271 308.9088 -12164.2337 129.1230 454721.9655 -26.3246 -29.9406 LDB: ============= START OF LOAD BALANCING ============== 46318 LDB: ============== END OF LOAD BALANCING =============== 46318 SMD 1988300 -23.9013 -3.76095 -14.7108 0 -0 14.3017 PRESSURE: 1988300 -12113.9 -377.303 551.469 -377.303 -11990.9 290.842 555.524 316.842 -13744.5 GPRESSURE: 1988300 281.201 -356.779 308.303 -308.627 166.466 128.561 289.232 71.1586 -1494.64 PRESSAVG: 1988300 702.463 13.4976 34.1048 13.4976 484.941 24.968 37.1504 46.9042 -1229.1 GPRESSAVG: 1988300 710.578 10.2588 42.423 20.2673 488.111 26.2147 28.5468 49.3309 -1231.03 ENERGY: 1988300 6362.7531 12286.1183 5031.8388 247.3043 -113626.0109 1245.1352 3.1313 0.0000 35290.5748 -53159.1551 309.1941 -88449.7298 -52966.6221 309.3420 -12616.3882 -348.9903 456120.1128 -13.8991 -10.7790 LDB: ============= START OF LOAD BALANCING ============== 46320.3 LDB: TIME 46320.3 LOAD: AVG 1.54789 MAX 1.59647 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26311 LDB: TIME 46320.3 LOAD: AVG 1.54789 MAX 1.59647 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26311 LDB: ============== END OF LOAD BALANCING =============== 46320.3 SMD 1988400 -23.86 -3.25351 -14.1717 0 0 -23.2241 PRESSURE: 1988400 -11299 -313.852 78.5201 -313.852 -11573.9 -112.956 77.9539 -86.8922 -13068.3 GPRESSURE: 1988400 900.909 -214.876 80.9017 -201.51 538.913 -131.361 86.5626 25.3715 -1037.34 PRESSAVG: 1988400 860.903 -82.3143 78.272 -82.3143 420.614 5.58335 75.9853 33.2339 -1300.8 GPRESSAVG: 1988400 866.932 -80.4375 69.6895 -75.3555 419.244 7.09817 99.0263 16.9489 -1303.68 ENERGY: 1988400 6401.6409 12311.7814 5118.9686 250.1005 -113701.0622 1282.1119 2.0834 0.0000 35116.2521 -53218.1233 307.6668 -88334.3755 -53030.2362 309.5377 -11980.4309 134.1614 454707.4897 -6.4275 -5.8360 SMD 1988500 -23.6995 -3.04512 -14.1933 0 0 -21.7932 PRESSURE: 1988500 -11648.2 183.427 208.415 183.427 -11125.4 -31.1459 212.352 -7.20777 -13223.3 GPRESSURE: 1988500 704.989 89.0737 121.433 296.271 755.286 -155.304 90.6553 -103.972 -1084.55 PRESSAVG: 1988500 742.481 -55.7001 196.091 -55.7001 437.083 -14.0712 198.453 8.60845 -1128.89 GPRESSAVG: 1988500 737.216 -71.7643 197.938 -58.7064 439.523 -25.0382 191.364 18.3737 -1125.11 ENERGY: 1988500 6364.3920 12398.5084 5003.9071 238.6246 -113719.3597 1270.9829 1.5486 0.0000 35281.6585 -53159.7376 309.1159 -88441.3961 -52969.6525 309.3651 -11998.9463 125.2407 453970.3373 16.8919 17.2110 SMD 1988600 -23.2956 -2.96061 -14.0746 0 0 -30.1113 PRESSURE: 1988600 -11325.9 -96.6048 -150.783 -96.6048 -11494.8 145.775 -142.748 165.523 -13418.1 GPRESSURE: 1988600 740.665 -40.8937 -4.75523 -183.048 517.676 13.1982 -9.36884 46.7375 -1441.53 PRESSAVG: 1988600 816.574 -18.8236 120.743 -18.8236 421.434 19.3829 123.826 37.627 -1237.4 GPRESSAVG: 1988600 811.283 -5.90194 131.238 -29.3171 425.834 35.2617 108.323 33.6267 -1231.4 ENERGY: 1988600 6395.7510 12373.0234 5029.3112 256.9872 -113409.9048 1083.4361 1.5284 0.0000 35205.6772 -53064.1903 308.4502 -88269.8675 -52877.3510 309.6995 -12079.5675 -61.0626 455730.6774 0.2038 1.9048 SMD 1988700 -23.0736 -3.78127 -14.4154 0 0 -6.50324 PRESSURE: 1988700 -11170.9 -161.726 -29.4615 -161.726 -11586.7 4.05492 -25.2368 16.5807 -13004.4 GPRESSURE: 1988700 1145.45 -7.26623 162.407 11.8544 717.225 -229.73 103.837 56.1769 -1159.65 PRESSAVG: 1988700 826.14 13.8997 168.867 13.8997 460.82 164.508 176.028 179.367 -1229.25 GPRESSAVG: 1988700 832.671 12.9494 162.111 18.8764 458 152.281 176.57 178.167 -1237.21 ENERGY: 1988700 6418.2695 12244.9335 5004.5140 242.5872 -113457.9648 1211.8927 1.1741 0.0000 35326.2649 -53008.3288 309.5068 -88334.5937 -52824.8006 309.5090 -11920.6725 234.3406 455060.2179 19.2365 17.8215 SMD 1988800 -23.3853 -4.11026 -15.1634 0 -0 45.3959 PRESSURE: 1988800 -11680.1 258.842 356.44 258.842 -12482.1 188.867 353.695 196.213 -13793 GPRESSURE: 1988800 718.571 161.131 325.79 -67.7245 200.944 100.407 444.067 131.236 -1719 PRESSAVG: 1988800 822.79 56.13 166.405 56.13 367.343 60.9293 164.506 70.049 -1251.5 GPRESSAVG: 1988800 823.942 60.5827 161.265 51.1381 367.859 56.7471 169.088 69.8911 -1251.04 ENERGY: 1988800 6412.1450 12298.8096 5014.2166 249.7845 -113334.7220 1055.2291 1.0027 0.0000 35243.0217 -53060.5128 308.7774 -88303.5345 -52874.0852 309.4967 -12651.7161 -266.4944 455949.4811 -20.4543 -19.7471 SMD 1988900 -24.2142 -4.09795 -15.4421 0 -0 64.6949 PRESSURE: 1988900 -11364.1 142.681 358.827 142.681 -12002.8 343.969 351.743 351.476 -13310.4 GPRESSURE: 1988900 1076.89 62.219 190.5 116.228 311.522 261.419 165.301 179.564 -1036.96 PRESSAVG: 1988900 787.556 -27.2468 125.029 -27.2468 374.857 0.511042 121.123 8.57327 -1224.13 GPRESSAVG: 1988900 785.334 -23.9353 123.335 -30.5935 372.455 -8.42029 120.867 11.3778 -1220.6 ENERGY: 1988900 6466.6329 12154.3068 5070.7504 233.6465 -113167.7954 1006.4242 1.0600 0.0000 35211.5010 -53023.4735 308.5013 -88234.9745 -52837.7712 308.9853 -12225.7528 117.1522 455915.2500 -20.5722 -20.9380 SMD 1989000 -24.6705 -4.07227 -15.2324 0 -0 50.0551 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 1989000 WRITING COORDINATES TO RESTART FILE AT STEP 1989000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1989000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1989000 -11447.9 -38.7516 476.512 -38.7516 -11836.7 -133.495 486.133 -125.349 -13203.4 GPRESSURE: 1989000 838.404 -68.0492 407.74 -126.713 406.669 -321.244 352.434 -112.415 -1070.86 PRESSAVG: 1989000 812.468 -28.998 186.057 -28.998 384.031 85.7394 188.02 95.8474 -1183.63 GPRESSAVG: 1989000 809.597 -39.3167 186.611 -25.7058 374.835 100.661 184.5 94.0753 -1179.42 TIMING: 1989000 CPU: 46292.1, 0.0231561/step Wall: 46292.1, 0.0231561/step, 25.7998 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1989000 6429.9900 12266.5093 5051.8011 232.4326 -113425.9624 1204.4247 1.0957 0.0000 35266.2230 -52973.4861 308.9807 -88239.7090 -52789.4511 309.2099 -12162.6561 58.0707 455487.6646 4.2898 1.6714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1989000 SMD 1989100 -24.5375 -3.90495 -14.7846 0 -0 18.8677 PRESSURE: 1989100 -11246.7 -164.295 568.137 -164.295 -12067.9 242.59 578.837 256.785 -13576.8 GPRESSURE: 1989100 997.17 -423.869 181.849 -311.579 182.01 143.049 52.9119 339.673 -1224.44 PRESSAVG: 1989100 793.68 76.8542 275.293 76.8542 388.474 17.4138 285.558 28.4076 -1204.45 GPRESSAVG: 1989100 796.2 88.8072 277.345 71.8292 398.415 13.6416 288.342 36.5942 -1212.04 ENERGY: 1989100 6378.2323 12341.6635 4978.4095 250.1748 -113759.2818 1353.6961 0.7747 0.0000 35473.3759 -52982.9550 310.7957 -88456.3309 -52794.0981 309.6341 -12297.1542 -15.0877 455617.6132 -7.4322 -5.8094 SMD 1989200 -23.8979 -4.02023 -14.8659 0 -0 24.4473 PRESSURE: 1989200 -11244.7 448.958 379.935 448.958 -11827.5 106.422 392.766 117.144 -13385.9 GPRESSURE: 1989200 936.337 139.807 129.035 117.759 202.723 172.945 33.2173 90.5809 -1063.56 PRESSAVG: 1989200 912.537 -23.214 191.448 -23.214 323.273 64.738 204.546 76.9368 -1218.03 GPRESSAVG: 1989200 916.977 -31.0413 201.325 -25.155 323.781 69.8551 206.853 71.1833 -1216.56 ENERGY: 1989200 6383.1393 12228.9487 4964.1660 244.1460 -113347.1749 1236.8845 0.6428 0.0000 35326.4492 -52962.7985 309.5084 -88289.2476 -52773.6491 309.4686 -12152.7003 25.1677 456341.5044 5.9281 8.0662 SMD 1989300 -23.3797 -3.43901 -14.5469 0 -0 2.21966 PRESSURE: 1989300 -11625.8 110.729 -5.84432 110.729 -12362.7 -114.196 10.3561 -112.337 -13725.3 GPRESSURE: 1989300 357.712 -2.7053 39.7446 41.1333 -16.6643 -159.915 -53.6724 -19.2652 -1563.98 PRESSAVG: 1989300 806.435 -38.323 95.9795 -38.323 488.622 -56.3164 112.231 -50.8759 -1297.03 GPRESSAVG: 1989300 800.818 -34.0917 89.0143 -35.6017 488.142 -64.8385 101.128 -47.8018 -1301.01 ENERGY: 1989300 6412.4220 12321.5749 5022.0340 239.9210 -113341.4006 1142.1433 0.5307 0.0000 35254.0337 -52948.7410 308.8739 -88202.7747 -52760.2846 308.8424 -12571.2624 -407.6434 456201.1726 -0.6568 -4.0180 SMD 1989400 -22.9223 -3.02257 -14.4889 0 0 -1.88617 PRESSURE: 1989400 -10764.5 606.797 -38.2777 606.797 -11734.2 -382.958 -26.0994 -381.26 -13052.1 GPRESSURE: 1989400 1403.69 406.835 67.9188 324.897 698.031 -354.707 9.55729 -281.217 -1088.49 PRESSAVG: 1989400 789.051 59.5876 120.114 59.5876 475.876 -26.8435 137.219 -26.4548 -1220.22 GPRESSAVG: 1989400 787.017 48.6871 117.732 66.427 485.501 -28.4144 149.053 -24.6932 -1225.93 ENERGY: 1989400 6387.5600 12163.3640 5080.6555 263.7729 -113658.2987 1434.0009 1.0136 0.0000 35442.5962 -52885.3357 310.5260 -88327.9320 -52701.2874 309.9284 -11850.2675 337.7423 454988.3226 14.9033 15.5290 SMD 1989500 -23.1901 -2.77467 -14.306 0 0 -14.6634 PRESSURE: 1989500 -11538.4 188.135 -276.594 188.135 -11397.5 -116.711 -265.923 -108.008 -12896 GPRESSURE: 1989500 722.472 159.347 -219.115 163.503 807.679 -201.033 -2.43478 -44.3343 -1041.9 PRESSAVG: 1989500 825.523 117.647 16.3368 117.647 358.115 -84.6674 26.652 -77.0351 -1075.88 GPRESSAVG: 1989500 833.373 122.622 24.4686 118.667 353.309 -74.2595 31.1948 -83.561 -1074.56 ENERGY: 1989500 6433.1667 12358.2654 5031.2903 268.9023 -113459.3666 1110.2660 0.7802 0.0000 35308.9065 -52947.7891 309.3547 -88256.6956 -52758.5309 309.5702 -11943.9791 162.7506 454737.9966 35.9182 37.3750 SMD 1989600 -23.6532 -2.68363 -14.3738 0 0 -10.0181 PRESSURE: 1989600 -11708.3 107.669 -33.3822 107.669 -11798.6 -211.731 -26.4399 -190.912 -13346.4 GPRESSURE: 1989600 679.602 231.907 -81.6495 218.517 473.253 -187.01 161.731 -141.044 -1200.16 PRESSAVG: 1989600 756.96 59.0743 38.5188 59.0743 338.273 -166.525 46.5813 -152.015 -1135.67 GPRESSAVG: 1989600 756.409 57.5117 26.8267 65.8753 336.276 -170.322 51.6611 -134.158 -1128.84 ENERGY: 1989600 6393.9186 12272.6256 5039.7833 243.1983 -113708.9260 1431.7355 1.6053 0.0000 35335.5232 -52990.5363 309.5879 -88326.0595 -52805.1786 309.5755 -12284.4457 -15.7687 455671.5651 -13.4777 -12.0527 SMD 1989700 -24.1136 -3.11258 -15.0312 0 -0 35.5848 PRESSURE: 1989700 -11525.5 37.1602 95.1295 37.1602 -12315.8 363.061 118.3 382.22 -13347.7 GPRESSURE: 1989700 581.545 110.142 145.115 178.992 87.0053 232.897 101.989 138.481 -1150.8 PRESSAVG: 1989700 827.664 220.494 158.137 220.494 325.042 -211.715 174.104 -191.027 -997.113 GPRESSAVG: 1989700 829.858 224.002 159.317 219.329 323.881 -209.01 165.284 -204.028 -995.381 ENERGY: 1989700 6421.2737 12358.7690 5004.0833 256.2513 -113529.3966 1353.1114 2.4091 0.0000 35226.0545 -52907.4443 308.6288 -88133.4989 -52721.5679 309.3781 -12396.3251 -160.7505 456682.4959 51.8646 52.7858 SMD 1989800 -23.8924 -3.6098 -14.937 0 -0 28.97 PRESSURE: 1989800 -11554.3 98.1717 296.476 98.1717 -11745.8 -137.708 321.318 -133.314 -13241.8 GPRESSURE: 1989800 676.974 -41.555 200.711 177.61 363.832 -191.045 165.493 -130.254 -976.704 PRESSAVG: 1989800 791.96 181.305 164.233 181.305 371.045 -26.8884 189.914 -15.4494 -1149.77 GPRESSAVG: 1989800 782.927 179.778 170.187 171.022 372.223 -37.628 190.321 -9.05616 -1146.93 ENERGY: 1989800 6357.4349 12410.7471 5027.7653 243.2431 -113568.8149 1266.4590 1.5542 0.0000 35393.3341 -52868.2772 310.0944 -88261.6113 -52680.8869 310.1906 -12180.6040 21.3674 455781.3134 4.4109 2.7408 SMD 1989900 -23.8458 -4.06645 -14.6359 0 -0 7.98219 PRESSURE: 1989900 -11936.2 72.0721 247.544 72.0721 -11810.6 -30.6037 266.741 -37.2458 -13330.1 GPRESSURE: 1989900 431.247 -123.44 157.136 96.1335 418.19 -80.6515 359.454 91.5019 -1135.09 PRESSAVG: 1989900 732.457 148.878 154.044 148.878 345.444 29.3648 175.605 26.3703 -1095.89 GPRESSAVG: 1989900 732.305 149.952 144.37 149.62 343.217 27.84 175.048 20.3837 -1100.76 ENERGY: 1989900 6372.9878 12378.3021 5021.4082 243.3720 -113134.9662 923.6659 1.4145 0.0000 35309.3047 -52884.5110 309.3582 -88193.8157 -52694.9970 309.7082 -12358.9899 -95.2183 456162.5957 -5.9976 -8.4125 SMDTITLE: TS CURRENT_POSITION FORCE SMD 1990000 -23.8633 -4.6058 -15.2033 0 -0 47.335 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1990000 -11788.3 261.826 63.1957 261.826 -12059.7 -126.005 67.4791 -127.653 -13560.9 GPRESSURE: 1990000 793.175 144.744 155.231 173.212 348.181 -184.929 253.83 -197.395 -1413.65 PRESSAVG: 1990000 668.885 87.8916 30.9819 87.8916 395.187 -20.0523 41.4587 -23.2343 -1010.68 GPRESSAVG: 1990000 672.917 89.8192 30.2403 95.393 396.01 -10.0156 43.08 -23.9817 -1011.36 TIMING: 1990000 CPU: 46315.2, 0.0231027/step Wall: 46315.2, 0.0231027/step, 25.7339 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990000 6494.4901 12281.4618 5053.2572 253.6863 -113572.3730 1244.4962 1.1410 0.0000 35283.8889 -52959.9514 309.1355 -88243.8403 -52774.7230 310.1086 -12469.6530 -90.7634 456001.8697 17.7975 19.1901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1990000 WRITING COORDINATES TO DCD FILE AT STEP 1990000 WRITING COORDINATES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART VELOCITIES SMD 1990100 -23.8074 -4.11008 -15.3562 0 -0 57.8913 PRESSURE: 1990100 -12086.6 546.524 325.627 546.524 -12193.1 -106.931 333.987 -105.605 -13462.4 GPRESSURE: 1990100 481.187 434.376 181.506 290.522 114.486 1.25035 272.054 75.7037 -1474.43 PRESSAVG: 1990100 702.672 93.139 179.347 93.139 374.229 -49.1029 188.028 -51.6581 -1086.17 GPRESSAVG: 1990100 697.664 93.5856 192.756 98.8921 367.713 -59.7457 181.907 -45.8265 -1090.11 ENERGY: 1990100 6433.6772 12313.4713 5061.0720 254.7832 -113384.4314 1129.6575 0.7217 0.0000 35220.4482 -52970.6003 308.5797 -88191.0485 -52782.6701 310.4612 -12580.7115 -292.9198 457071.0181 -3.0890 -8.2434 SMD 1990200 -23.4775 -3.83729 -14.9323 0 -0 28.3705 PRESSURE: 1990200 -11560.5 102.714 319.344 102.714 -12032.6 85.3763 323.98 83.3208 -12774.7 GPRESSURE: 1990200 1039.11 38.5048 -35.6587 -93.2967 465.049 79.4341 349.257 -87.9127 -609.472 PRESSAVG: 1990200 774.404 52.7321 157.132 52.7321 323.497 -74.1453 166.907 -74.5659 -1111.91 GPRESSAVG: 1990200 772.172 57.0586 152.915 43.6064 324.681 -69.891 163.93 -77.5949 -1099.37 ENERGY: 1990200 6371.9702 12268.0499 5018.9259 262.2127 -113554.7752 1297.8967 0.7759 0.0000 35285.1760 -53049.7679 309.1468 -88334.9439 -52861.9161 309.6816 -12122.5926 298.2279 456203.7871 -4.6710 -0.8408 SMD 1990300 -23.7116 -3.40975 -15.1442 0 -0 43.0188 PRESSURE: 1990300 -11849.4 -64.5192 25.7186 -64.5192 -11885.2 175.932 20.382 177.461 -12960.8 GPRESSURE: 1990300 651.383 -68.2738 -20.2959 -12.1088 276.234 -153.444 -20.4469 82.4913 -857.991 PRESSAVG: 1990300 727.614 83.5844 104.533 83.5844 333.061 -88.0529 104.106 -87.2433 -1098.86 GPRESSAVG: 1990300 729.664 72.6064 107.156 81.7585 332.593 -91.8205 110.224 -86.2848 -1107.71 ENERGY: 1990300 6482.8996 12216.4655 5038.8931 249.0924 -113748.5018 1448.5989 1.1788 0.0000 35301.1534 -53010.2201 309.2868 -88311.3734 -52824.4989 309.8901 -12231.8134 23.2090 455158.4895 -12.7270 -15.1510 SMD 1990400 -23.3856 -3.66194 -14.7967 0 -0 18.8107 PRESSURE: 1990400 -11929.1 339.346 529.132 339.346 -11975 -256.959 536.597 -244.316 -13096.7 GPRESSURE: 1990400 406.011 174.993 296.029 165.109 108.302 -326.566 230.016 -501.401 -959.155 PRESSAVG: 1990400 781.375 146.957 104.625 146.957 277.374 -70.2537 108.787 -62.0621 -1077.68 GPRESSAVG: 1990400 777.068 146.455 101.146 148.893 272.984 -64.497 96.3066 -60.8538 -1075.8 ENERGY: 1990400 6386.8314 12280.3467 4998.3453 238.7091 -113408.5986 1047.4721 1.4928 0.0000 35468.4642 -52986.9370 310.7526 -88455.4012 -52793.7349 309.8962 -12333.6045 -148.2809 456053.0722 -6.3107 -8.5833 SMD 1990500 -23.3099 -3.93727 -14.7479 0 -0 15.3479 PRESSURE: 1990500 -10649 282.474 153.775 282.474 -12186.5 234.482 170.3 248.148 -13682.5 GPRESSURE: 1990500 1077 -20.2659 -1.23004 131.968 -85.9289 221.49 55.6749 -24.8203 -1262.95 PRESSAVG: 1990500 793.279 143.435 140.067 143.435 294.27 -60.6268 153.038 -50.7628 -1169.17 GPRESSAVG: 1990500 797.204 148.656 136.658 135.715 301.33 -55.0149 158.275 -44.337 -1160.21 ENERGY: 1990500 6402.3154 12346.2640 5013.3472 265.9908 -113749.5784 1352.1366 1.2375 0.0000 35328.5881 -53039.6990 309.5271 -88368.2870 -52855.7124 310.2163 -12172.6716 -90.6261 456052.8766 -27.2060 -20.5601 SMD 1990600 -23.4619 -3.71141 -14.8938 0 -0 25.4181 PRESSURE: 1990600 -11353.8 53.2215 299.825 53.2215 -12365.1 -147.057 322.932 -129.598 -13124.2 GPRESSURE: 1990600 642.019 173.834 241.971 -65.0492 91.4589 -4.41884 228.051 -106.44 -1177.88 PRESSAVG: 1990600 908.339 69.0366 119.897 69.0366 295.061 34.4039 139.809 50.8868 -1155.45 GPRESSAVG: 1990600 914.192 64.4279 122.021 73.9243 301.106 24.9663 145.406 37.9912 -1163.06 ENERGY: 1990600 6462.3454 12243.7088 4982.4187 257.2855 -113596.4580 1234.2263 2.1270 0.0000 35344.2034 -53070.1429 309.6639 -88414.3463 -52884.9568 310.0260 -12281.0219 -148.1328 456849.9192 15.9846 17.4136 SMD 1990700 -23.3003 -3.25812 -14.625 0 -0 6.67093 PRESSURE: 1990700 -11211.3 475.856 171.251 475.856 -12216.4 -229.293 190.57 -208.577 -13211.2 GPRESSURE: 1990700 805.561 11.4005 94.1482 270.912 364.898 -8.15781 149.014 166.292 -892.117 PRESSAVG: 1990700 879.523 118.737 153.824 118.737 273.473 39.3376 177.576 57.7706 -1156.27 GPRESSAVG: 1990700 884.52 117.616 157.539 124.597 271.312 32.1292 172.845 72.02 -1165 ENERGY: 1990700 6396.0457 12244.4591 5071.9167 265.5292 -113513.1056 1332.0030 2.3673 0.0000 35158.8093 -53041.9752 308.0396 -88200.7845 -52860.0426 309.2829 -12212.9617 92.7809 455912.2746 -1.0912 -3.0555 SMD 1990800 -23.0323 -3.16666 -14.8896 0 -0 24.9835 PRESSURE: 1990800 -11288.8 337.164 78.8599 337.164 -11903.8 121.075 96.1085 130.887 -13579.5 GPRESSURE: 1990800 918.755 102.907 285.462 213.081 359.612 315.706 202.65 283.755 -1357.02 PRESSAVG: 1990800 803.332 193.605 143.122 193.605 437.557 50.2911 160.703 66.5226 -1286.85 GPRESSAVG: 1990800 798.778 188.437 141.365 186.41 434.36 59.66 165.258 52.1845 -1284.45 ENERGY: 1990800 6402.3978 12475.4121 5104.7718 246.1030 -113326.0777 1052.9929 1.4995 0.0000 35077.9242 -52964.9763 307.3310 -88042.9006 -52779.7570 309.4882 -12257.3598 -26.2174 455633.1097 -15.3203 -17.1056 SMD 1990900 -23.1299 -3.68097 -14.7356 0 -0 14.2133 PRESSURE: 1990900 -11330.5 -10.444 258.137 -10.444 -11863.5 301.798 277.421 310.213 -13153.5 GPRESSURE: 1990900 834.069 -205.122 143.795 4.73572 350.885 363.464 133.681 297.517 -1169.52 PRESSAVG: 1990900 704.687 21.4043 120.706 21.4043 466.485 95.2219 135.464 105.273 -1204.79 GPRESSAVG: 1990900 707.913 34.4415 115.454 26.5137 467.337 99.0727 135.85 106.821 -1205.35 ENERGY: 1990900 6457.5874 12337.6516 4996.3172 256.6280 -113168.9630 1016.7689 1.1141 0.0000 35229.4673 -52873.4284 308.6587 -88102.8956 -52691.5646 310.2763 -12115.8254 5.1444 455853.5743 -11.2073 -10.0322 SMD 1991000 -23.403 -3.64617 -14.5893 0 -0 3.97898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1991000 -11500.5 158.292 97.1977 158.292 -11473.9 -180.122 117.355 -165.64 -13929 GPRESSURE: 1991000 718.548 -100.899 55.9169 52.3825 849.303 -117.808 105.512 -40.1577 -1626.67 PRESSAVG: 1991000 644.152 68.788 66.7959 68.788 477.05 -46.5915 90.0301 -35.6607 -1179.52 GPRESSAVG: 1991000 645.775 73.8607 70.377 55.403 474.454 -52.1343 88.9218 -33.4624 -1173.93 TIMING: 1991000 CPU: 46338.3, 0.0230727/step Wall: 46338.3, 0.0230727/step, 25.694 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1991000 6492.3601 12236.3611 5035.5431 249.2727 -113333.3472 1189.5977 1.2233 0.0000 35207.9955 -52920.9937 308.4706 -88128.9892 -52739.7054 309.5106 -12301.1307 -19.6073 455690.8033 -19.4388 -17.8997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1991000 WRITING COORDINATES TO DCD FILE AT STEP 1991000 WRITING COORDINATES TO RESTART FILE AT STEP 1991000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1991000 FINISHED WRITING RESTART VELOCITIES SMD 1991100 -23.4231 -3.06281 -14.6676 0 -0 9.35448 PRESSURE: 1991100 -11024.8 48.537 419.777 48.537 -11821.6 -43.4577 436.471 -32.6834 -12908.4 GPRESSURE: 1991100 880.451 169.938 197.815 -129.87 519.767 73.2802 270.546 295.574 -613.282 PRESSAVG: 1991100 836.148 29.0086 83.5478 29.0086 465.319 -82.3993 100.158 -67.172 -1332 GPRESSAVG: 1991100 837.994 12.0472 82.4155 38.609 471.891 -80.6273 95.0811 -59.4835 -1332.53 ENERGY: 1991100 6424.9194 12303.6856 5012.6380 256.1483 -113164.0156 1142.5414 1.0119 0.0000 35066.8450 -52956.2260 307.2339 -88023.0710 -52774.7675 309.1397 -11918.2633 262.3120 455231.6085 -10.1762 -7.5490 SMD 1991200 -23.193 -3.19319 -14.9399 0 -0 28.2 PRESSURE: 1991200 -11452 11.1455 -82.3564 11.1455 -11988.9 -170.783 -73.6544 -166.837 -13374 GPRESSURE: 1991200 410.646 -194.741 43.0554 -24.7098 253.579 -78.4301 48.2016 -7.08631 -976.57 PRESSAVG: 1991200 777.076 82.21 63.8983 82.21 415.586 -66.5017 78.092 -57.4301 -1117.49 GPRESSAVG: 1991200 769.855 87.7398 68.7756 81.6354 409.475 -66.4512 73.6486 -55.54 -1113.82 ENERGY: 1991200 6489.1167 12382.1298 4983.5522 260.3402 -113192.7104 920.1890 0.5185 0.0000 35113.3837 -53043.4805 307.6416 -88156.8641 -52859.5105 309.2840 -12271.6416 -104.1149 454957.9917 25.0580 21.8360 SMD 1991300 -23.1353 -3.63093 -14.7445 0 -0 14.5535 PRESSURE: 1991300 -11549.8 341.002 126.879 341.002 -12177.5 -100.909 140.546 -100.679 -13660.9 GPRESSURE: 1991300 718.734 -41.5988 80.3612 71.408 123.097 59.4176 140.741 -33.435 -1354.51 PRESSAVG: 1991300 744.876 80.1996 57.8683 80.1996 447.667 -84.8881 68.5056 -85.487 -1163.54 GPRESSAVG: 1991300 742.26 88.2357 58.8893 76.8673 446.292 -94.3233 78.9594 -96.6047 -1162.71 ENERGY: 1991300 6506.8602 12231.1279 5007.6662 263.5832 -113383.7568 1163.1280 1.2732 0.0000 35195.3158 -53014.8022 308.3595 -88210.1180 -52833.7178 309.0694 -12462.7565 -170.8941 454292.4198 9.6689 8.6134 SMD 1991400 -23.2761 -4.05459 -14.8988 0 -0 25.2086 PRESSURE: 1991400 -11736.8 -99.4507 372.602 -99.4507 -11367.2 -164.897 389.108 -163.405 -13201.5 GPRESSURE: 1991400 743.691 -38.1258 266.711 -217.604 585.821 18.3974 253.391 -143.072 -1032.7 PRESSAVG: 1991400 736.223 9.65703 100.265 9.65703 420.161 -67.9625 113.852 -62.5225 -1181.63 GPRESSAVG: 1991400 745.569 0.725303 87.8069 18.246 414.858 -58.6121 120.487 -51.7824 -1185.35 ENERGY: 1991400 6463.7693 12321.3252 5015.7343 234.1492 -113400.1784 1026.6175 2.4877 0.0000 35286.8445 -53049.2507 309.1614 -88336.0952 -52863.2763 308.8633 -12101.8480 98.9388 455025.5729 -8.4159 -8.3062 SMD 1991500 -22.8886 -4.03314 -14.4038 0 0 -9.25416 PRESSURE: 1991500 -11652.4 126.924 169.187 126.924 -12234.5 -30.7325 192.604 -31.8868 -13537.1 GPRESSURE: 1991500 729.019 84.7905 89.9756 244.198 117.757 -121.239 87.1854 104.834 -1332.67 PRESSAVG: 1991500 917.056 102.515 120.158 102.515 328.449 -83.7021 139.748 -87.7798 -1229.34 GPRESSAVG: 1991500 902.107 108.633 120.286 103.512 340.065 -88.4585 132.153 -84.4523 -1230.17 ENERGY: 1991500 6471.7196 12219.3800 4967.7048 241.4497 -113395.7152 1122.8562 2.1228 0.0000 35218.9228 -53151.5593 308.5663 -88370.4821 -52963.5087 309.0641 -12474.6508 -161.9651 455674.8264 5.3882 4.0016 SMD 1991600 -23.0325 -3.86484 -14.2924 0 0 -17.0645 PRESSURE: 1991600 -11056.2 -262.203 -129.107 -262.203 -11887.7 -261.089 -110.422 -264.34 -13730.3 GPRESSURE: 1991600 1016.14 -188.484 40.3002 -91.4615 269.527 -242.955 -34.3577 -163.489 -1610.66 PRESSAVG: 1991600 839.568 72.714 74.3658 72.714 451.122 -89.3978 95.8902 -92.5569 -1336.63 GPRESSAVG: 1991600 838.955 69.1242 87.2844 58.8567 446.084 -75.0829 89.6396 -100.24 -1337.14 ENERGY: 1991600 6444.7455 12373.2788 4996.1457 236.6070 -113580.7157 1311.1278 1.3478 0.0000 35118.8539 -53098.6091 307.6896 -88217.4631 -52914.7043 309.0398 -12224.7607 -108.3333 455256.9069 -15.3139 -17.3653 SMD 1991700 -23.4268 -4.13053 -14.6133 0 -0 5.16328 PRESSURE: 1991700 -11311.2 -219.769 111.465 -219.769 -11646.2 152.938 128.551 165.418 -13247.1 GPRESSURE: 1991700 836.057 37.4096 93.3406 -45.948 383.724 126.154 21.5733 158.626 -1123.91 PRESSAVG: 1991700 900.921 28.3675 134.623 28.3675 398.614 -116.468 153.368 -111.48 -1306.91 GPRESSAVG: 1991700 906.83 36.4927 132.188 35.3845 400.576 -126.31 155.006 -105.828 -1302.98 ENERGY: 1991700 6422.4978 12359.0753 5002.6618 247.0787 -113564.7612 1225.0710 5.2523 0.0000 35253.7144 -53049.4098 308.8711 -88303.1241 -52864.1778 309.5681 -12068.1677 31.9555 455741.9031 -2.4586 1.4752 SMD 1991800 -23.1371 -4.0374 -14.6513 0 -0 7.73429 PRESSURE: 1991800 -11138.2 92.9094 288.089 92.9094 -11936 -272.256 313.348 -257.799 -13495.4 GPRESSURE: 1991800 631.407 66.5396 315.989 5.26424 358.78 -81.0385 124.463 -245.5 -1115.07 PRESSAVG: 1991800 767.354 -1.25576 228.331 -1.25576 458.772 -22.3419 250.063 -8.78166 -1224.7 GPRESSAVG: 1991800 773.311 -4.44219 217.496 -9.13051 470.662 -24.4841 247.533 -17.8072 -1221.81 ENERGY: 1991800 6376.7479 12230.0058 5027.7344 226.0170 -113377.9881 1051.3690 5.4767 0.0000 35373.8682 -53086.7691 309.9238 -88460.6373 -52900.2655 309.6445 -12189.8729 -41.6270 454796.7399 0.4759 7.3884 SMD 1991900 -23.0015 -3.85917 -15.1348 0 -0 41.2565 PRESSURE: 1991900 -11623.2 50.6223 37.6761 50.6223 -12074.6 100.638 63.5843 123.727 -13569.2 GPRESSURE: 1991900 711.596 108.946 -162.522 -106.088 352.125 304.277 32.4348 225.972 -1099.56 PRESSAVG: 1991900 764.613 16.5596 177.885 16.5596 372.408 -181.653 204.125 -163.88 -1143.75 GPRESSAVG: 1991900 758.502 11.7811 186.323 27.6158 373.267 -167.034 207.293 -168.187 -1143.27 ENERGY: 1991900 6473.1605 12243.8376 5014.6695 231.5696 -113708.8086 1221.8474 3.6503 0.0000 35327.5915 -53192.4822 309.5184 -88520.0737 -53002.8772 310.0489 -12422.3399 -11.9454 454634.3931 -2.2443 -3.8341 SMD 1992000 -22.9623 -3.49611 -15.3516 0 -0 56.2536 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1992000 -11639.4 193.898 56.1517 193.898 -11298.7 -135.854 69.5808 -117.037 -13262.1 GPRESSURE: 1992000 962.268 319.527 186.258 135.126 1093.92 -239.856 -54.8637 -208.865 -1045.79 PRESSAVG: 1992000 809.123 75.2618 88.0456 75.2618 400.41 -103.652 112.456 -83.4175 -1223.04 GPRESSAVG: 1992000 811.722 79.8874 91.3122 69.452 396.478 -116.199 110.454 -65.2869 -1225.98 TIMING: 1992000 CPU: 46361.5, 0.0231577/step Wall: 46361.5, 0.0231577/step, 25.7823 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1992000 6405.3956 12193.9055 5040.4921 256.7646 -113704.6645 1405.7688 2.2323 0.0000 35167.5235 -53232.5821 308.1160 -88400.1057 -53049.8370 308.8442 -12066.7398 336.7964 454265.3807 -4.5024 -5.9258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1992000 WRITING COORDINATES TO DCD FILE AT STEP 1992000 WRITING COORDINATES TO RESTART FILE AT STEP 1992000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1992000 FINISHED WRITING RESTART VELOCITIES SMD 1992100 -23.0937 -3.50066 -14.6499 0 -0 7.42732 PRESSURE: 1992100 -11442.8 -166.675 6.898 -166.675 -12241.1 -274.849 19.3225 -254.162 -13745 GPRESSURE: 1992100 821.558 20.4322 34.0128 46.5859 195.46 -198.488 -125.644 -83.7791 -1421.89 PRESSAVG: 1992100 753.769 35.7314 89.4883 35.7314 540.922 -68.0665 105.148 -46.498 -1328.77 GPRESSAVG: 1992100 754.121 36.2124 71.3041 43.1803 536.229 -63.5269 109.138 -54.4565 -1328.65 ENERGY: 1992100 6449.8371 12120.1612 5004.9707 240.1843 -113378.8767 1101.4945 1.8054 0.0000 35171.7055 -53288.7180 308.1526 -88460.4235 -53101.0841 309.0336 -12476.2821 -134.9559 454736.8368 -11.3591 -12.7664 SMD 1992200 -23.0939 -3.77423 -14.2237 0 0 -22.2509 PRESSURE: 1992200 -11908.4 58.273 124.281 58.273 -12478.9 -197.485 138.637 -177.529 -13521.5 GPRESSURE: 1992200 440.682 133.203 156.937 -94.1139 -21.6979 46.5628 -5.10243 -38.5596 -1374.45 PRESSAVG: 1992200 750.136 6.57293 54.8065 6.57293 386.478 -150.978 67.8705 -131.683 -1138.4 GPRESSAVG: 1992200 744.737 1.95945 74.3434 -1.34755 391.348 -150.949 58.0735 -128.013 -1144.39 ENERGY: 1992200 6374.8051 12295.0926 5047.5330 249.3665 -113641.0744 1075.8052 1.4349 0.0000 35219.4699 -53377.5671 308.5711 -88597.0370 -53192.8682 308.4954 -12636.2548 -318.4880 455334.8120 -0.5971 -2.7698 LDB: ============= START OF LOAD BALANCING ============== 46410.5 LDB: ============== END OF LOAD BALANCING =============== 46410.5 SMD 1992300 -23.207 -3.91696 -14.2724 0 0 -18.9417 PRESSURE: 1992300 -11261.1 -40.5638 -170.769 -40.5638 -11416.4 12.8372 -155.338 25.1874 -13266.9 GPRESSURE: 1992300 948.982 135.91 -220.452 -28.4219 971.377 101.583 -238.154 -104.744 -1030.74 PRESSAVG: 1992300 753.027 31.2849 6.21881 31.2849 455.683 -110.379 19.1125 -93.9544 -1189.8 GPRESSAVG: 1992300 757.444 39.2856 9.91841 31.6294 450.48 -116.955 29.0658 -98.4265 -1189.26 ENERGY: 1992300 6375.9361 12324.3461 4969.2747 233.3132 -113744.9691 1338.1721 1.6437 0.0000 35140.5053 -53361.7778 307.8793 -88502.2831 -53177.9343 308.7023 -11981.4906 296.5409 454887.5116 6.3030 6.2201 LDB: ============= START OF LOAD BALANCING ============== 46412.8 LDB: TIME 46412.8 LOAD: AVG 1.54356 MAX 1.60193 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26065 LDB: TIME 46412.8 LOAD: AVG 1.54356 MAX 1.60193 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26065 LDB: ============== END OF LOAD BALANCING =============== 46412.8 SMD 1992400 -23.4513 -3.94112 -14.3317 0 0 -14.888 PRESSURE: 1992400 -11587.1 7.00292 -115.706 7.00292 -12498.4 178.045 -103.946 191.444 -13275.2 GPRESSURE: 1992400 654.692 123.122 -118.357 -16.4511 38.8209 226.716 -159.322 253.096 -1265.76 PRESSAVG: 1992400 757.163 -6.33792 64.2369 -6.33792 320.405 -26.2395 78.9135 -11.2428 -1205.08 GPRESSAVG: 1992400 756.672 -11.2013 50.4355 2.56129 324.459 -14.9768 77.7728 -20.8917 -1201.75 ENERGY: 1992400 6377.1741 12252.1124 5041.4830 233.4565 -113639.1874 1296.7170 1.5729 0.0000 35141.1775 -53295.4939 307.8851 -88436.6714 -53106.6409 308.7865 -12453.5965 -190.7480 456183.5105 -42.5041 -40.2051 SMD 1992500 -23.5894 -3.73333 -14.4858 0 0 -4.25383 PRESSURE: 1992500 -10928.6 -167.709 199.926 -167.709 -12721.9 -114.52 213.697 -100.234 -13218.8 GPRESSURE: 1992500 1443.7 -204.881 192.632 -354.848 -10.3739 -68.7376 50.7529 -239.623 -1244.52 PRESSAVG: 1992500 821.231 30.333 -72.9089 30.333 313.881 -2.84029 -59.8149 12.3386 -1120.53 GPRESSAVG: 1992500 824.669 25.3486 -66.0788 19.7497 312.21 -8.52875 -50.4101 9.64328 -1118.28 ENERGY: 1992500 6432.9150 12225.3214 5003.3604 258.8323 -113835.7507 1503.4060 1.2076 0.0000 35068.0185 -53342.6895 307.2442 -88410.7080 -53157.6122 308.7396 -12289.7816 62.9357 454993.2603 4.8599 6.1994 SMD 1992600 -23.6319 -3.62491 -14.2884 0 0 -18.035 PRESSURE: 1992600 -11457.4 139.492 -229.845 139.492 -11990.4 -351.517 -219.063 -335.37 -12270.6 GPRESSURE: 1992600 857.436 20.187 -215.589 66.3556 686.756 72.2724 -260.237 -261.937 -458.229 PRESSAVG: 1992600 805.69 24.7078 -50.4981 24.7078 241.042 -133.947 -40.3201 -119.27 -1014.45 GPRESSAVG: 1992600 805.629 24.706 -42.0898 19.5311 234.298 -135.758 -43.5938 -110.688 -1026.92 ENERGY: 1992600 6335.5243 12299.0682 4949.0521 254.4943 -113548.4192 1321.5147 0.9617 0.0000 35143.6900 -53244.1140 307.9072 -88387.8040 -53068.1721 309.4969 -11906.1234 361.9878 455935.8835 10.7621 4.3354 SMD 1992700 -23.4329 -2.99092 -14.2598 0 0 -20.0926 PRESSURE: 1992700 -11569.9 -240.023 99.0651 -240.023 -12318.4 -151.244 115.907 -139.547 -13422.4 GPRESSURE: 1992700 752.203 -127.614 276.225 -106.868 -95.3323 66.2871 -50.8923 -37.0664 -1495.16 PRESSAVG: 1992700 852.73 61.4227 0.0387693 61.4227 254.058 18.2113 18.8367 31.4016 -1140.79 GPRESSAVG: 1992700 847.384 70.1495 -9.15332 63.1793 262.982 6.92825 0.895981 29.015 -1130.4 ENERGY: 1992700 6483.0358 12369.3938 5051.4681 236.2213 -113582.1732 1194.3711 1.2945 0.0000 35058.8962 -53187.4924 307.1642 -88246.3886 -53007.2758 308.5208 -12436.9192 -279.4294 456552.7683 -11.3336 -6.6763 SMD 1992800 -22.8075 -3.11403 -14.5524 0 -0 0.169594 PRESSURE: 1992800 -11761.4 164.234 -207.555 164.234 -11526.8 -550.524 -193.905 -540.965 -13699.2 GPRESSURE: 1992800 274.049 121.011 -115.757 -46.8455 269.769 -289.57 -271.998 -356.567 -1517.38 PRESSAVG: 1992800 813.343 23.887 -47.5509 23.887 398.933 -134.694 -29.6376 -125.311 -1238.06 GPRESSAVG: 1992800 812.211 19.7968 -49.849 24.7617 399.635 -126.368 -5.15991 -110.016 -1242.66 ENERGY: 1992800 6441.9221 12312.7119 4994.6149 258.3704 -113700.7842 1276.5845 1.3028 0.0000 35271.9177 -53143.3600 309.0306 -88415.2777 -52964.3321 309.1162 -12329.1127 -324.5192 456757.3641 -8.5938 -10.2703 SMD 1992900 -22.6316 -3.73013 -15.2427 0 -0 48.062 PRESSURE: 1992900 -11420.4 289.363 -49.3218 289.363 -11627.8 -92.6736 -44.8084 -76.6985 -13368.8 GPRESSURE: 1992900 852.975 148.848 -212.354 132.906 597.838 4.45348 -155.174 105.485 -1107.73 PRESSAVG: 1992900 773.213 69.8997 36.0866 69.8997 502.831 -154.102 43.5316 -141.727 -1264.71 GPRESSAVG: 1992900 775.937 66.8903 39.2014 73.6908 498.609 -143.644 44.2765 -153.659 -1263.51 ENERGY: 1992900 6485.9849 12293.0916 4994.8433 251.7214 -113590.3900 1271.9276 2.3066 0.0000 35050.4799 -53240.0348 307.0905 -88290.5147 -53056.8628 309.4832 -12139.0110 114.3592 456483.0251 3.7790 3.6783 SMD 1993000 -22.6182 -3.83502 -14.7622 0 -0 14.6035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1993000 -11510.1 -12.7245 164.6 -12.7245 -12011.1 -483.64 167.359 -466.266 -13443.4 GPRESSURE: 1993000 1291.54 -97.122 -51.8363 -47.982 450.58 -199.997 -84.2058 -167.65 -1153.93 PRESSAVG: 1993000 733.113 143.902 102.66 143.902 411.035 -132.515 106.839 -117.534 -1185.58 GPRESSAVG: 1993000 747.214 138.195 93.6257 149.597 412.282 -144.436 103.073 -118.239 -1190.31 TIMING: 1993000 CPU: 46384.6, 0.0231879/step Wall: 46384.6, 0.0231879/step, 25.8094 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1993000 6448.4601 12319.0901 5023.5545 256.5426 -113975.4043 1487.1038 1.0843 0.0000 35186.8935 -53252.6753 308.2857 -88439.5688 -53073.8992 309.2327 -12321.5112 196.0647 455941.6890 -13.8093 -10.2706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1993000 WRITING COORDINATES TO DCD FILE AT STEP 1993000 WRITING COORDINATES TO RESTART FILE AT STEP 1993000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1993000 FINISHED WRITING RESTART VELOCITIES SMD 1993100 -22.5786 -3.18041 -14.0385 0 0 -35.7485 PRESSURE: 1993100 -11366.2 300.857 349.914 300.857 -11739.4 -527.759 350.42 -506.427 -13296.1 GPRESSURE: 1993100 1043.75 118.539 205.982 92.7291 666.273 -243.895 215.829 -202.848 -934.106 PRESSAVG: 1993100 873.454 74.1321 62.4141 74.1321 351.725 -35.3216 66.1831 -14.3602 -1245.76 GPRESSAVG: 1993100 868.777 73.1755 70.4406 71.1342 345.247 -36.4392 62.265 -21.8543 -1244.92 ENERGY: 1993100 6398.9178 12237.7103 4993.4144 236.2006 -113887.3275 1370.3833 1.7443 0.0000 35400.2561 -53248.7006 310.1550 -88648.9567 -53058.5126 308.8959 -12133.9082 258.6394 456033.3155 -6.8601 -10.2992 SMD 1993200 -23.0197 -2.78413 -14.1512 0 0 -27.9832 PRESSURE: 1993200 -11243.2 16.3905 268.212 16.3905 -11960.7 -263.764 266.588 -247.33 -13720.4 GPRESSURE: 1993200 828.654 -35.5083 128.984 -70.1936 276.009 -63.2221 109.975 -52.942 -1397.48 PRESSAVG: 1993200 913.244 19.83 205.372 19.83 295.679 -184.125 206.137 -164.696 -1249.71 GPRESSAVG: 1993200 903.842 21.0325 202.796 12.0435 295.762 -176.701 199.487 -163.214 -1244.67 ENERGY: 1993200 6464.4853 12207.2932 4968.3485 235.1351 -113585.3116 1235.5424 1.6076 0.0000 35307.5178 -53165.3815 309.3425 -88472.8993 -52985.3167 309.0686 -12308.0780 -97.6051 456251.1701 -13.5962 -15.0208 SMD 1993300 -22.8578 -3.01395 -14.4073 0 0 -10.2631 PRESSURE: 1993300 -11112.5 -60.0443 163.721 -60.0443 -11779.2 -339.019 177.704 -321.83 -13165.1 GPRESSURE: 1993300 1071.94 -114.437 327.922 -27.8029 499.846 -161.298 148.86 15.3977 -1095.15 PRESSAVG: 1993300 962.038 57.4464 37.2086 57.4464 337.388 -78.6909 40.1633 -63.0928 -1310.35 GPRESSAVG: 1993300 964.372 62.5082 39.049 70.1996 336.657 -88.0538 46.7442 -55.3196 -1309.73 ENERGY: 1993300 6517.2080 12227.9781 4977.7134 274.3032 -113596.9235 1248.3365 1.4309 0.0000 35222.5145 -53127.4389 308.5978 -88349.9534 -52939.6481 309.3556 -12018.9355 158.8794 455517.7157 -3.6402 -2.9011 SMD 1993400 -22.6858 -3.79953 -14.7959 0 -0 16.6678 PRESSURE: 1993400 -11171 288.911 149.535 288.911 -12234.9 -51.2371 166.137 -29.2621 -13416.9 GPRESSURE: 1993400 819.643 124.008 36.3688 180.353 -6.23971 -84.0386 87.7166 100.815 -1229.18 PRESSAVG: 1993400 988.396 97.1102 43.9571 97.1102 317.97 -94.476 60.1741 -74.3888 -1154.04 GPRESSAVG: 1993400 982.241 98.371 38.9273 90.1015 326.833 -89.6633 53.5867 -78.6999 -1154.07 ENERGY: 1993400 6444.4711 12272.1521 4992.2470 248.5772 -113464.7160 1165.2942 2.5838 0.0000 35300.8113 -53038.5794 309.2838 -88339.3907 -52851.3981 309.5135 -12274.2727 -138.5936 455356.0998 50.7747 51.6672 SMD 1993500 -22.9909 -4.18789 -14.7762 0 -0 15.233 PRESSURE: 1993500 -11464.9 -53.3725 -72.8254 -53.3725 -11675.2 -12.0489 -56.2875 14.9445 -13224.2 GPRESSURE: 1993500 608.057 -24.3437 2.1346 -78.3515 341.751 7.17155 140.113 121.866 -946.616 PRESSAVG: 1993500 729.384 147.115 64.2757 147.115 429.08 26.3446 81.4035 50.6049 -1231.01 GPRESSAVG: 1993500 733.647 142.344 74.4348 142.619 425.936 25.0048 85.0998 47.5968 -1237.06 ENERGY: 1993500 6396.5130 12205.4242 5065.3926 246.5101 -113179.8239 1092.4402 2.4614 0.0000 35138.2395 -53032.8429 307.8594 -88171.0824 -52840.7097 308.7471 -12121.4458 1.0642 456010.3806 -24.1821 -25.8266 SMD 1993600 -23.2586 -4.0267 -14.2658 0 0 -20.3017 PRESSURE: 1993600 -11546.6 -215.515 -3.15425 -215.515 -10671.6 31.4548 7.20861 59.9552 -13254 GPRESSURE: 1993600 716.241 -145.984 -15.6649 81.6601 1044.44 -59.1723 127.263 80.5676 -1015.44 PRESSAVG: 1993600 770.058 3.85604 128.318 3.85604 434.269 -18.288 141.15 8.46938 -1232.49 GPRESSAVG: 1993600 780.599 1.90594 116.76 14.3752 433.386 -17.5208 152.496 3.46535 -1228.83 ENERGY: 1993600 6439.9236 12172.8386 5036.1327 250.6662 -113366.4890 1475.5653 2.6911 0.0000 34960.1878 -53028.4836 306.2994 -87988.6714 -52848.6004 308.3195 -11824.0534 248.4132 455113.2572 -9.3868 -4.9479 SMD 1993700 -23.2257 -3.67185 -13.911 0 0 -45.0205 PRESSURE: 1993700 -11465.2 13.4892 241.105 13.4892 -11712.6 -6.50075 237.309 12.5797 -13502.7 GPRESSURE: 1993700 765.842 63.3834 190.131 146.62 447.578 -8.07708 93.0864 -200.56 -1505.85 PRESSAVG: 1993700 791.641 65.7673 141.006 65.7673 449.684 -15.8388 143.859 8.44107 -1276.74 GPRESSAVG: 1993700 784.473 75.2236 143.396 68.8829 448.11 -13.9409 130.363 13.726 -1276.9 ENERGY: 1993700 6388.7223 12328.3601 5131.0802 245.7901 -113346.5239 1180.1026 1.8695 0.0000 35081.7364 -52988.8629 307.3644 -88070.5993 -52807.3043 309.2578 -12226.8112 -97.4774 455975.8422 -11.8048 -14.7707 SMD 1993800 -23.3003 -3.46941 -14.2355 0 0 -22.5431 PRESSURE: 1993800 -11873.3 -113.026 185.781 -113.026 -12431.8 -148.3 179.13 -133.498 -13375.9 GPRESSURE: 1993800 369.445 -66.6863 246.809 35.3867 25.6586 -89.2667 416.081 -14.6959 -1428.91 PRESSAVG: 1993800 793.616 40.8054 167.362 40.8054 331.092 -107.63 161.628 -93.5411 -1177.52 GPRESSAVG: 1993800 794.391 31.2673 170.001 39.0073 327.494 -112.334 157.631 -88.737 -1181.01 ENERGY: 1993800 6380.1499 12340.6229 5071.8974 248.5171 -113403.1016 1189.9883 1.0075 0.0000 35105.1311 -53065.7876 307.5693 -88170.9186 -52876.3760 308.9264 -12560.3181 -344.6011 458272.0702 -17.6051 -19.7092 SMD 1993900 -23.0746 -3.60504 -14.7496 0 -0 13.1016 PRESSURE: 1993900 -11523.5 23.1872 -2.12043 23.1872 -12441.8 -404.538 -9.68357 -386.942 -13084 GPRESSURE: 1993900 843.943 172.735 179.362 99.0465 91.7144 -234.12 21.9642 -342.776 -1355.93 PRESSAVG: 1993900 743.083 -36.2161 42.6804 -36.2161 362.879 -153.111 29.982 -138.228 -1071.79 GPRESSAVG: 1993900 745.743 -28.0684 35.7218 -36.5772 364.677 -143.006 37.9425 -135.097 -1074.68 ENERGY: 1993900 6398.0085 12302.6535 5055.0398 256.9488 -113315.1438 1146.7356 1.8299 0.0000 35161.4218 -52992.5060 308.0625 -88153.9278 -52807.3880 309.1386 -12349.7580 -140.0901 457432.6522 11.3905 11.9122 SMD 1994000 -22.6236 -3.41708 -14.2688 0 0 -20.3688 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1994000 -11032.9 -133.862 83.5131 -133.862 -11536.2 -119.695 71.4714 -98.7799 -13147.4 GPRESSURE: 1994000 1081.24 49.5247 204.726 111.869 410.489 64.5426 170.292 -35.9399 -886.172 PRESSAVG: 1994000 713.919 128.247 27.3811 128.247 414.395 -117.041 19.3708 -96.6069 -1084.9 GPRESSAVG: 1994000 700.867 123.966 34.9133 123.355 414.174 -119.785 6.48119 -93.0775 -1074.82 TIMING: 1994000 CPU: 46407.8, 0.0231423/step Wall: 46407.8, 0.0231423/step, 25.7523 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1994000 6418.5030 12227.2935 5051.0176 229.7247 -113694.4182 1471.0513 1.9296 0.0000 35238.6317 -53056.2668 308.7390 -88294.8985 -52873.3104 309.3799 -11905.4880 201.8533 455569.7521 14.4724 13.4070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1994000 WRITING COORDINATES TO DCD FILE AT STEP 1994000 WRITING COORDINATES TO RESTART FILE AT STEP 1994000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1994000 FINISHED WRITING RESTART VELOCITIES SMD 1994100 -23.0767 -3.09412 -14.1993 0 0 -25.2685 PRESSURE: 1994100 -11294.7 -481.163 83.9262 -481.163 -11565.4 270.737 66.7131 286.147 -13116 GPRESSURE: 1994100 816.907 -57.3739 -124.784 -136.166 307.627 203.077 -12.8233 498.236 -934.343 PRESSAVG: 1994100 697.716 -60.9355 98.9795 -60.9355 430.914 55.7462 83.9665 72.6089 -1228.59 GPRESSAVG: 1994100 697.331 -64.1225 95.0819 -50.2937 439.512 50.0589 99.5019 74.1696 -1221.44 ENERGY: 1994100 6440.6292 12189.6463 5022.6816 235.6544 -113709.2268 1480.7516 3.4152 0.0000 35278.2434 -53058.2049 309.0860 -88336.4483 -52871.7730 308.8538 -11992.0040 63.3973 454983.0750 -33.3185 -28.2005 SMD 1994200 -23.2585 -2.99883 -14.9642 0 -0 27.8045 PRESSURE: 1994200 -11783.2 -146.446 181.124 -146.446 -11297.2 -249.078 174.678 -229.185 -13618.4 GPRESSURE: 1994200 518.891 70.3391 37.1153 -38.4713 494.283 -95.1277 68.8302 -132.535 -1192.02 PRESSAVG: 1994200 686.405 -95.243 192.197 -95.243 458.978 -0.2495 181.446 18.8073 -1122.32 GPRESSAVG: 1994200 695.222 -88.1208 193.756 -102.056 450.372 3.20981 181.131 8.93319 -1124.39 ENERGY: 1994200 6408.5220 12333.7045 4996.6969 237.0198 -113310.8954 1233.5816 2.3780 0.0000 35027.1338 -53071.8589 306.8860 -88098.9927 -52879.6133 308.8650 -12232.9453 -59.6142 456003.1934 7.6891 7.0664 SMD 1994300 -23.2854 -2.87354 -15.1693 0 -0 41.9896 PRESSURE: 1994300 -11801.6 -280.184 384.403 -280.184 -11600.6 -175.213 381.349 -154.111 -13896.6 GPRESSURE: 1994300 783.205 -41.8843 144.669 -188.984 487.441 2.97189 232.767 -31.4406 -1089.54 PRESSAVG: 1994300 752.814 17.6084 231.819 17.6084 424.829 -3.25414 230.023 19.0753 -1257.4 GPRESSAVG: 1994300 756.559 15.3935 230.42 16.8946 429.511 3.95968 231.045 22.0521 -1263.69 ENERGY: 1994300 6375.6370 12246.4480 5010.9391 245.3957 -113487.8905 1230.2872 2.4401 0.0000 35353.0526 -53023.6907 309.7415 -88376.7434 -52846.6532 309.9356 -12432.9337 60.3688 455810.6453 -26.5866 -25.8736 SMD 1994400 -23.2316 -3.42583 -14.5245 0 0 -2.88336 PRESSURE: 1994400 -11396.7 -5.80308 -98.3776 -5.80308 -11639.1 129.446 -94.5477 142.798 -13472.4 GPRESSURE: 1994400 984.747 -21.6072 157.868 8.3291 595.079 227.494 -67.5166 70.3679 -901.74 PRESSAVG: 1994400 825.318 -66.4346 60.0403 -66.4346 408.04 39.9493 60.4957 58.6904 -1185.14 GPRESSAVG: 1994400 813.828 -66.8707 60.4245 -72.9647 407.586 36.9188 47.2453 53.7649 -1181.54 ENERGY: 1994400 6431.5552 12348.1980 5040.2049 278.9668 -113648.5696 1351.5058 2.0705 0.0000 35137.9875 -53058.0810 307.8572 -88196.0685 -52876.3509 310.3241 -12169.4350 226.0288 455353.3448 16.0722 13.2930 SMD 1994500 -23.7093 -3.41905 -14.077 0 0 -34.0464 PRESSURE: 1994500 -11529.5 -5.19342 -191.105 -5.19342 -12570.7 -88.6299 -180.693 -82.7218 -13998 GPRESSURE: 1994500 634.547 79.6342 11.9816 121.724 66.8256 -124.552 -88.4358 -223.97 -1663.61 PRESSAVG: 1994500 758.944 35.6863 30.1831 35.6863 414.184 -90.8287 38.3141 -83.1415 -1178.1 GPRESSAVG: 1994500 763.098 32.1794 32.0264 45.0651 414.862 -92.3092 51.5372 -69.6667 -1186.57 ENERGY: 1994500 6386.8190 12263.6434 4998.4965 250.2408 -113641.4978 1234.8580 3.0682 0.0000 35333.1278 -53171.2438 309.5669 -88504.3717 -52984.8872 309.8635 -12699.3974 -320.7464 456869.3422 -1.6590 -2.8710 SMD 1994600 -24.0897 -3.69082 -14.2767 0 0 -20.237 PRESSURE: 1994600 -10440.7 -202.87 260.843 -202.87 -11480.4 -321.572 262.192 -323.452 -12952 GPRESSURE: 1994600 1293.4 -76.022 294.762 -119.526 824.263 -210.153 294.349 -146.184 -819.033 PRESSAVG: 1994600 810.502 -74.5349 107.128 -74.5349 419.985 -63.2834 114.177 -62.3279 -1270.66 GPRESSAVG: 1994600 797.835 -59.6306 100.027 -76.2925 416.529 -67.9025 111.411 -62.8166 -1262.81 ENERGY: 1994600 6428.0365 12353.2931 5037.1579 256.1822 -113861.9936 1499.9846 3.2613 0.0000 35078.5837 -53205.4943 307.3367 -88284.0780 -53019.7337 308.9152 -11624.3664 432.8757 455654.4524 -13.3908 -16.1478 SMD 1994700 -24.0326 -3.87679 -14.3016 0 0 -18.5765 PRESSURE: 1994700 -11493.9 152.444 160.945 152.444 -12354.4 0.506104 169.321 1.1697 -13574.8 GPRESSURE: 1994700 334.919 208.696 224.577 122.824 -262.234 93.2257 186.412 171.748 -1453.28 PRESSAVG: 1994700 843.356 -47.5774 79.6592 -47.5774 386.608 -43.5356 82.6476 -45.6735 -1249.2 GPRESSAVG: 1994700 856.765 -55.389 89.0139 -56.0747 388.049 -40.0552 72.378 -46.2429 -1260.82 ENERGY: 1994700 6481.2591 12287.8008 5049.2748 245.1128 -113213.1426 849.0570 1.6747 0.0000 35197.3539 -53101.6096 308.3773 -88298.9635 -52918.1612 309.2072 -12474.3535 -460.1985 456741.0334 -6.4118 -5.3342 SMD 1994800 -23.6368 -3.79268 -14.5887 0 -0 1.30013 PRESSURE: 1994800 -11065.7 154.604 -19.0005 154.604 -11478.9 -113.55 -29.2607 -109.188 -13302.8 GPRESSURE: 1994800 953.454 331.047 31.832 205.387 658.216 75.6178 63.3242 -29.4467 -1241.16 PRESSAVG: 1994800 879.817 29.4125 55.2664 29.4125 342.449 -27.4356 50.0892 -25.0377 -1165.73 GPRESSAVG: 1994800 884.447 30.6113 46.5705 40.5448 350.672 -29.7051 60.1335 -44.9592 -1163.81 ENERGY: 1994800 6416.1918 12234.9714 4992.1029 256.4817 -113351.6709 1185.3989 0.7678 0.0000 35165.4886 -53100.2678 308.0981 -88265.7565 -52908.5049 309.6523 -11949.1325 123.5029 456007.7315 18.8469 23.7691 SMD 1994900 -23.2345 -3.21076 -14.2451 0 0 -22.6454 PRESSURE: 1994900 -11133.8 -302.634 -389.323 -302.634 -11483.6 -165.657 -398.36 -161.505 -13604.8 GPRESSURE: 1994900 1048.35 -295.661 -216.248 -226.21 783.974 -80.5303 -247.114 9.14937 -1230.14 PRESSAVG: 1994900 861.318 4.60593 102.79 4.60593 504.847 -6.82496 90.5661 0.171847 -1299.02 GPRESSAVG: 1994900 859.563 -3.26913 106.139 5.25096 507.206 -16.0247 88.4821 12.0783 -1298.12 ENERGY: 1994900 6381.4576 12279.0883 5050.4150 245.0576 -113368.5587 1298.1334 0.3576 0.0000 35072.0531 -53041.9961 307.2795 -88114.0492 -52851.1175 308.6155 -12074.0679 200.7258 455836.1239 22.3800 22.8819 SMD 1995000 -23.1282 -2.88325 -14.5097 0 0 -4.32959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1995000 -11178.8 -301.858 45.2084 -301.858 -12024.3 -211.714 45.6155 -211.608 -13570.5 GPRESSURE: 1995000 1097.57 -229.152 103.694 -211.369 511.372 -154.848 -39.5927 -53.6911 -1182.34 PRESSAVG: 1995000 836.161 -119.81 55.4416 -119.81 453.399 -137.513 53.1215 -133.475 -1252.73 GPRESSAVG: 1995000 835.432 -113.399 60.826 -121.837 449.944 -128.566 59.2056 -132.061 -1245.97 TIMING: 1995000 CPU: 46431.1, 0.0232701/step Wall: 46431.1, 0.0232701/step, 25.888 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1995000 6440.5134 12277.8848 5054.2173 229.0572 -113713.2989 1373.5153 0.4443 0.0000 35264.3128 -53073.3538 308.9640 -88337.6666 -52892.8636 309.1154 -12257.8700 142.1983 455256.9064 12.2759 13.1355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1995000 WRITING COORDINATES TO DCD FILE AT STEP 1995000 WRITING COORDINATES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART VELOCITIES SMD 1995100 -23.4684 -2.52235 -14.8998 0 -0 22.7028 PRESSURE: 1995100 -12094.6 -199.807 186.593 -199.807 -12037.9 1.11271 191.418 -1.98608 -13583.3 GPRESSURE: 1995100 405.163 -37.2645 120.899 -117.578 538.962 -139.585 101.493 -12.1528 -1474.41 PRESSAVG: 1995100 882.245 -11.6566 78.5527 -11.6566 488.362 -59.6854 83.7606 -61.07 -1367.13 GPRESSAVG: 1995100 882.261 -12.2728 73.2003 -21.2341 477.959 -55.8695 73.4136 -72.0245 -1374.82 ENERGY: 1995100 6442.7842 12323.0011 5045.2146 242.5479 -113687.5514 1253.6600 0.5523 0.0000 35327.1590 -53052.6325 309.5146 -88379.7915 -52863.3824 309.8914 -12571.9171 -176.7621 456419.3255 1.1593 -4.8652 SMD 1995200 -23.5329 -2.6376 -15.144 0 -0 39.602 PRESSURE: 1995200 -11546.9 -36.3147 79.3914 -36.3147 -12139.7 102.232 96.0771 98.9837 -13553.8 GPRESSURE: 1995200 773.499 69.8469 157.316 -0.975736 179.396 9.90055 73.2802 8.00224 -1378.28 PRESSAVG: 1995200 900.871 -74.8547 46.0148 -74.8547 374.251 -36.838 55.5145 -32.8526 -1234.93 GPRESSAVG: 1995200 897.049 -85.3587 49.2198 -70.1246 370.052 -37.4044 56.0232 -28.1709 -1239.86 ENERGY: 1995200 6395.9700 12298.8491 4951.3581 244.4635 -113584.2608 1296.1968 1.2621 0.0000 35330.4171 -53065.7442 309.5431 -88396.1614 -52879.6974 310.1774 -12413.4575 -141.7948 456477.6799 13.3979 9.0793 SMD 1995300 -23.2933 -2.83974 -15.0425 0 -0 32.4792 PRESSURE: 1995300 -10946.5 -99.7231 -231.535 -99.7231 -11444.8 429.958 -217.472 428.438 -13232.1 GPRESSURE: 1995300 1129.64 -29.4474 -123.896 -116.053 446.514 207.958 -218.171 180.887 -1090.35 PRESSAVG: 1995300 747.111 -52.4266 43.8875 -52.4266 498.397 65.1453 59.7816 62.9007 -1289.39 GPRESSAVG: 1995300 746.431 -40.891 41.0097 -54.0677 497.659 65.4243 70.9388 66.2336 -1285.58 ENERGY: 1995300 6366.1214 12294.2097 5002.7471 248.1255 -113450.1279 1242.9944 0.7937 0.0000 35198.5610 -53096.5750 308.3879 -88295.1360 -52909.9981 309.3391 -11874.4690 161.9348 455984.5000 -14.6279 -13.8315 SMD 1995400 -23.0255 -3.16509 -14.4311 0 0 -10.0668 PRESSURE: 1995400 -11123.8 -87.0461 3.91857 -87.0461 -11629.3 3.68876 11.1188 9.99486 -13480 GPRESSURE: 1995400 1026.72 110.912 19.8911 133.651 655.555 -32.2538 -87.1209 -48.163 -1310.6 PRESSAVG: 1995400 845.418 -36.9189 124.541 -36.9189 380.231 82.9267 136.974 80.8201 -1274.74 GPRESSAVG: 1995400 853.677 -43.9844 127.691 -32.2534 391.077 75.1195 124.67 79.5293 -1264.83 ENERGY: 1995400 6366.6040 12308.7403 5023.3813 264.4891 -113812.5574 1441.8593 0.9218 0.0000 35329.7996 -53076.7619 309.5377 -88406.5616 -52893.8197 309.4898 -12077.6687 123.8894 455726.9454 -16.3626 -6.6902 SMD 1995500 -23.0875 -3.28251 -14.0051 0 0 -39.7352 PRESSURE: 1995500 -11293.8 -315.221 223.262 -315.221 -11878.5 -190.527 223.5 -195.661 -13352.9 GPRESSURE: 1995500 940.293 -222.478 196.923 -196.788 274.456 -151.069 98.3019 -38.7156 -1253.69 PRESSAVG: 1995500 822.94 24.7773 60.4839 24.7773 458.141 95.0144 61.4592 96.5964 -1262.92 GPRESSAVG: 1995500 815.127 33.3862 55.9251 18.6802 461.823 101.904 77.2258 105.333 -1264.26 ENERGY: 1995500 6356.5862 12264.9233 5003.6571 218.7321 -113491.1200 1265.1401 0.4820 0.0000 35178.5631 -53203.0360 308.2127 -88381.5992 -53015.5122 309.8978 -12175.0550 -12.9800 455701.1278 6.0548 4.2315 SMD 1995600 -23.1304 -3.41558 -14.2192 0 0 -24.9287 PRESSURE: 1995600 -11489.9 108.386 219.375 108.386 -11394.9 43.4264 213.442 58.6526 -12971.5 GPRESSURE: 1995600 830.092 120.507 68.4953 4.19693 730.995 0.348736 142.81 140.257 -838.807 PRESSAVG: 1995600 685.327 110.414 40.063 110.414 579.268 -11.173 35.1082 -2.26996 -1230.81 GPRESSAVG: 1995600 684.056 113.875 42.951 107.864 576.089 -8.19 22.8101 -19.5139 -1234.5 ENERGY: 1995600 6365.5170 12210.0512 5023.9717 250.4265 -113462.8451 1377.4308 1.4699 0.0000 35105.1895 -53128.7885 307.5698 -88233.9780 -52945.2686 308.6254 -11952.1313 240.7599 455669.0227 11.2609 8.5493 SMD 1995700 -22.9372 -3.24402 -14.5069 0 0 -5.01274 PRESSURE: 1995700 -11396.8 153.662 43.4341 153.662 -11300.2 -33.8361 42.0549 -27.0268 -13729.4 GPRESSURE: 1995700 768.748 42.3987 30.5378 -28.3517 794.663 -24.6401 47.9479 118.06 -1235.45 PRESSAVG: 1995700 777.002 1.40168 114.873 1.40168 597.718 -1.76221 113.057 7.80448 -1339.37 GPRESSAVG: 1995700 784.48 -14.7959 109.801 8.80167 587.004 -7.77429 111.643 11.3298 -1340.33 ENERGY: 1995700 6411.9612 12304.5711 5025.0218 251.8346 -113453.4708 1252.7216 0.6263 0.0000 35064.5922 -53142.1420 307.2141 -88206.7342 -52946.9965 307.9521 -12142.1170 109.3188 455407.7950 11.7850 10.3840 SMD 1995800 -22.8812 -3.66506 -14.6981 0 -0 8.20836 PRESSURE: 1995800 -11693.3 -189.621 124.242 -189.621 -11414.7 -20.7493 138.729 -19.0591 -13522.4 GPRESSURE: 1995800 296.792 -144.935 183.784 -211.322 832.412 110.506 169.207 148.301 -1114.13 PRESSAVG: 1995800 852.142 -149.666 240.193 -149.666 454.748 -137.633 245.143 -134.375 -1338.37 GPRESSAVG: 1995800 849.21 -132.279 236.276 -149.061 457.189 -140.515 256.986 -125.431 -1336.31 ENERGY: 1995800 6435.1176 12180.8354 5055.3843 264.9352 -113518.9566 1266.5307 1.4269 0.0000 35076.4902 -53238.2362 307.3184 -88314.7264 -53052.6633 308.6274 -12210.1390 5.0234 456377.8964 -10.4922 -9.9705 SMD 1995900 -22.8658 -3.7461 -14.5062 0 0 -5.19893 PRESSURE: 1995900 -10940.8 -157.111 -18.8006 -157.111 -11821.2 -274.54 -4.83534 -269.681 -13260.2 GPRESSURE: 1995900 800.029 -176.164 2.98717 -73.6702 213.277 -248.385 -11.131 -174.004 -1037.01 PRESSAVG: 1995900 799.767 -173.326 76.966 -173.326 471.428 -34.4383 91.0382 -33.0864 -1267.97 GPRESSAVG: 1995900 804.059 -192.412 86.914 -165.984 454.973 -22.0858 83.6128 -30.7048 -1268.69 ENERGY: 1995900 6415.0542 12249.5849 5049.0643 271.8616 -113459.1272 1235.4983 1.4757 0.0000 35049.4321 -53187.1559 307.0813 -88236.5881 -53002.3905 307.4783 -12007.4206 -7.9002 456214.2420 1.0749 -3.2200 SMD 1996000 -22.7324 -3.12443 -14.3076 0 0 -19.063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1996000 -11148.9 -79.0258 -71.0992 -79.0258 -11561.5 -89.4004 -56.2136 -77.9565 -13949 GPRESSURE: 1996000 955.14 -39.6374 -24.4583 -220.269 448.674 9.03799 91.4934 169.655 -1553.32 PRESSAVG: 1996000 776.293 23.7942 95.8853 23.7942 471.257 -49.9587 110.177 -42.7135 -1222.71 GPRESSAVG: 1996000 766 32.9055 98.4536 22.9115 492.873 -59.5847 112.886 -44.8001 -1221.77 TIMING: 1996000 CPU: 46454.2, 0.0231541/step Wall: 46454.2, 0.0231541/step, 25.7525 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1996000 6355.0315 12113.1483 4975.0220 264.0277 -113476.6236 1250.9597 1.8107 0.0000 35277.9922 -53238.6315 309.0838 -88516.6237 -53042.7383 308.2178 -12219.7682 -49.8361 455995.1072 8.2804 12.3683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1996000 WRITING COORDINATES TO DCD FILE AT STEP 1996000 WRITING COORDINATES TO RESTART FILE AT STEP 1996000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1996000 FINISHED WRITING RESTART VELOCITIES SMD 1996100 -22.112 -3.15559 -14.4708 0 0 -7.7963 PRESSURE: 1996100 -11708 -197.084 170.737 -197.084 -11381.1 -375.488 178.832 -355.608 -13775.1 GPRESSURE: 1996100 548.563 -191.362 176.856 4.87979 636.355 -253.384 273.557 4.89431 -1274.48 PRESSAVG: 1996100 747.442 -4.88151 71.7294 -4.88151 502.68 -53.9259 84.4157 -38.5517 -1242.65 GPRESSAVG: 1996100 758.21 -3.74615 62.6475 -7.25744 502.335 -53.5256 80.5211 -44.2298 -1240.84 ENERGY: 1996100 6395.3289 12257.2094 5094.9933 255.4910 -113646.7331 1301.0379 1.4135 0.0000 35146.1502 -53195.1089 307.9287 -88341.2592 -53006.3102 308.4538 -12288.0894 -29.8530 454794.9837 2.4910 6.5677 SMD 1996200 -22.3592 -3.38583 -14.5162 0 0 -4.70915 PRESSURE: 1996200 -11190.8 -91.5598 160.542 -91.5598 -11416.8 -477.712 165.61 -465.342 -12867.3 GPRESSURE: 1996200 874.216 16.0931 -61.4412 143.492 576.986 -330.336 7.50794 -109.396 -1030.63 PRESSAVG: 1996200 682.07 -63.539 6.46593 -63.539 553.91 -57.087 15.2234 -41.8283 -1256.43 GPRESSAVG: 1996200 675.611 -52.7264 3.78374 -70.5446 549.757 -65.4646 13.8515 -38.2695 -1260.28 ENERGY: 1996200 6405.2931 12151.7778 5024.9198 242.4382 -113603.3635 1333.5684 0.7047 0.0000 35326.4547 -53118.2069 309.5084 -88444.6616 -52934.7431 308.8338 -11824.9630 140.1918 455567.5417 -6.8164 -11.6378 LDB: ============= START OF LOAD BALANCING ============== 46503.2 LDB: ============== END OF LOAD BALANCING =============== 46503.2 SMD 1996300 -22.635 -3.56395 -14.5776 0 0 -0.510987 PRESSURE: 1996300 -11373.9 -145.078 -2.77115 -145.078 -11829.3 -90.8545 -0.482383 -76.0978 -13399.6 GPRESSURE: 1996300 576.764 -47.766 45.97 75.8633 458.527 -14.1474 21.7134 45.2144 -1596.23 PRESSAVG: 1996300 645.376 -112.819 42.6854 -112.819 468.446 -30.5664 46.3443 -16.8582 -1163.94 GPRESSAVG: 1996300 650.579 -122.077 45.519 -111.468 474.087 -24.7049 48.4516 -13.9881 -1165.89 ENERGY: 1996300 6397.7683 12258.6198 5015.3646 240.6454 -113410.3859 1317.6379 1.7613 0.0000 35104.6964 -53073.8923 307.5655 -88178.5887 -52888.1210 308.7674 -12200.9066 -186.9784 456960.0305 -16.7051 -13.7400 LDB: ============= START OF LOAD BALANCING ============== 46505.6 LDB: TIME 46505.6 LOAD: AVG 1.54717 MAX 1.59816 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2631 LDB: TIME 46505.6 LOAD: AVG 1.54717 MAX 1.59816 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2631 LDB: ============== END OF LOAD BALANCING =============== 46505.6 SMD 1996400 -23.4177 -3.76391 -14.5797 0 0 -0.441129 PRESSURE: 1996400 -11859.8 314.849 -98.019 314.849 -12181.6 18.2186 -96.9101 33.3147 -12890.2 GPRESSURE: 1996400 278.826 280.368 -165.059 354.736 344.72 -36.5221 48.1373 -1.8398 -1027.54 PRESSAVG: 1996400 614.976 -122.159 34.0045 -122.159 460.417 -88.4809 34.5715 -76.6359 -1049.68 GPRESSAVG: 1996400 611.6 -128.492 34.0859 -124.526 453.434 -75.4944 38.7575 -79.1927 -1040.77 ENERGY: 1996400 6460.3864 12244.4231 5027.3084 238.2694 -113802.5464 1399.6026 0.8644 0.0000 35318.9727 -53112.7194 309.4429 -88431.6921 -52923.0181 308.9469 -12310.5382 -134.6644 456435.6672 8.5705 8.0869 SMD 1996500 -23.9219 -4.23741 -14.2024 0 0 -26.7245 PRESSURE: 1996500 -11289.2 -154.133 241.895 -154.133 -12229.3 -50.5803 248.777 -47.8868 -13394.6 GPRESSURE: 1996500 519.341 -72.4483 199.349 -19.2651 123.225 -5.4512 293.086 170.342 -1264.95 PRESSAVG: 1996500 617.423 -34.8509 13.4644 -34.8509 519.164 -90.6171 17.8668 -81.9988 -1019.53 GPRESSAVG: 1996500 613.611 -26.7868 12.1045 -38.24 516.922 -99.9714 12.6916 -79.8168 -1031.34 ENERGY: 1996500 6421.7209 12166.6973 5059.4842 244.0703 -113426.0275 1119.2787 0.6328 0.0000 35222.0033 -53192.1400 308.5933 -88414.1433 -53002.7025 309.2365 -12304.3549 -207.4617 456524.2833 39.0198 33.0628 SMD 1996600 -24.274 -4.00592 -14.0394 0 0 -38.1157 PRESSURE: 1996600 -11397.1 -307.214 118.666 -307.214 -11501.9 21.6728 127.438 24.1795 -13406.2 GPRESSURE: 1996600 703.688 -233.137 93.3771 -341.882 761.216 154.6 31.0207 -50.9102 -1190.97 PRESSAVG: 1996600 708.454 15.917 9.8373 15.917 481.049 -113.062 16.1581 -114.316 -1276.68 GPRESSAVG: 1996600 719.878 8.42544 19.7716 36.4161 482.853 -113.981 13.4474 -112.906 -1271.62 ENERGY: 1996600 6397.7963 12276.8635 5026.7726 235.2116 -113645.6354 1330.1906 0.5268 0.0000 35123.1340 -53255.1400 307.7271 -88378.2740 -53068.5690 308.2754 -12101.7033 91.3122 455454.7223 -29.0603 -22.9621 SMD 1996700 -24.1208 -3.81672 -14.1103 0 0 -33.2571 PRESSURE: 1996700 -11132.9 -190.683 89.5309 -190.683 -11442.3 -310.132 103.917 -309.306 -13083.3 GPRESSURE: 1996700 870.598 -225.481 -43.827 -76.1634 822.25 -87.0931 36.4848 -83.9969 -825.518 PRESSAVG: 1996700 603.196 -140.308 103.401 -140.308 608.449 77.9963 114.648 79.4464 -1133.08 GPRESSAVG: 1996700 597.871 -137.205 99.5437 -149.378 609.763 84.1542 120.917 76.7957 -1129.13 ENERGY: 1996700 6516.4329 12142.4574 5021.8307 243.4294 -113430.7409 1213.3994 0.7618 0.0000 35013.3193 -53279.1098 306.7649 -88292.4291 -53099.9446 308.4451 -11886.1602 289.1098 455519.2668 26.1873 26.1691 SMD 1996800 -23.855 -4.10538 -14.4213 0 0 -11.7178 PRESSURE: 1996800 -11926.3 25.5309 302.497 25.5309 -12623 -37.2008 315.973 -35.6492 -13606.2 GPRESSURE: 1996800 246.036 38.3733 53.7049 34.1021 -364.344 23.5356 120.465 -34.0047 -1523.71 PRESSAVG: 1996800 598.054 -83.4788 69.6742 -83.4788 461.43 -76.3109 82.1126 -71.6527 -1066.57 GPRESSAVG: 1996800 593.207 -78.0503 63.479 -85.0161 455.803 -88.9493 74.703 -70.7458 -1070.51 ENERGY: 1996800 6414.3655 12262.3588 4985.5669 243.1957 -113438.9414 1042.4976 0.5751 0.0000 35166.5665 -53323.8153 308.1076 -88490.3818 -53133.3028 307.9255 -12718.5136 -547.3394 456720.9989 -2.3604 -7.1660 SMD 1996900 -23.4421 -4.06816 -14.6416 0 -0 3.51835 PRESSURE: 1996900 -11142.7 -71.0605 231.201 -71.0605 -11482 112.453 234.14 120.171 -12571 GPRESSURE: 1996900 1054.68 -366.351 477.692 -136.078 816.71 147.467 318.545 234.092 -624.607 PRESSAVG: 1996900 652.675 -101.616 96.646 -101.616 419.96 -2.58202 103.006 1.17962 -1158.2 GPRESSAVG: 1996900 659.503 -100.959 104.062 -104.855 422.159 6.76857 107.174 -2.15817 -1162.35 ENERGY: 1996900 6399.6074 12139.3385 5110.2054 239.2686 -113947.2320 1448.1053 1.3734 0.0000 35285.3997 -53323.9338 309.1487 -88609.3336 -53139.6287 307.8188 -11731.8762 415.5928 455341.7907 -28.5207 -26.8962 SMD 1997000 -23.5493 -3.75645 -14.9217 0 -0 22.9059 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1997000 -11706.7 -28.3959 8.44694 -28.3959 -11698.5 27.0607 6.45809 36.2803 -13507.7 GPRESSURE: 1997000 315.418 85.6847 -82.8754 -92.8254 200.22 95.6851 -211.208 176.523 -1534.34 PRESSAVG: 1997000 667.29 -90.7065 222.721 -90.7065 470.697 5.44672 221.924 15.4649 -1177.29 GPRESSAVG: 1997000 661.403 -88.9126 219.538 -94.3399 473.811 -0.275387 217.84 17.8564 -1169.57 TIMING: 1997000 CPU: 46477.4, 0.023165/step Wall: 46477.4, 0.023165/step, 25.7582 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1997000 6428.0788 12249.3825 5031.5935 258.2257 -113460.2628 1085.4346 0.9005 0.0000 35150.2568 -53256.3904 307.9647 -88406.6472 -53072.2672 308.4378 -12304.2897 -339.5687 454674.4030 -13.1019 -11.4526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1997000 WRITING COORDINATES TO DCD FILE AT STEP 1997000 WRITING COORDINATES TO RESTART FILE AT STEP 1997000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1997000 FINISHED WRITING RESTART VELOCITIES SMD 1997100 -23.4155 -3.7851 -14.3646 0 0 -15.8677 PRESSURE: 1997100 -11445.6 -34.5953 -82.452 -34.5953 -11575.9 -161.374 -96.0668 -166.045 -12529.6 GPRESSURE: 1997100 950.265 -74.6942 -134.572 -167.729 803.3 -40.0737 -194.014 -63.4428 -631.946 PRESSAVG: 1997100 606.42 -44.2914 134.445 -44.2914 485.435 -58.0037 125 -54.3592 -1066.85 GPRESSAVG: 1997100 609.196 -49.1216 133.104 -35.4898 488.95 -54.7902 125.769 -54.9383 -1069.32 ENERGY: 1997100 6354.6026 12165.8165 5046.7984 253.8755 -113763.4627 1388.3910 1.5672 0.0000 35359.2327 -53193.1790 309.7956 -88552.4116 -52997.8410 308.6606 -11850.3602 373.8729 454442.2455 8.3361 9.6086 SMD 1997200 -23.6037 -3.70868 -14.2058 0 0 -26.9706 PRESSURE: 1997200 -11273.5 205.891 397.382 205.891 -11094.8 -388.593 380.102 -388.469 -12466.4 GPRESSURE: 1997200 1039 137.073 195.473 231.06 865.492 -232.18 262.726 -339.817 -515.17 PRESSAVG: 1997200 684.626 4.79727 139.331 4.79727 399.648 -44.8574 123.697 -45.1344 -976.466 GPRESSAVG: 1997200 686.85 15.4926 128.163 -1.34942 395.579 -48.0173 124.393 -48.2291 -977.073 ENERGY: 1997200 6339.5692 12373.1943 5085.7676 248.2488 -113543.0652 1392.2514 2.4830 0.0000 34894.8926 -53206.6583 305.7273 -88101.5509 -53019.5672 308.4577 -11611.5716 463.1076 454876.3851 35.9362 35.1190 SMD 1997300 -23.967 -3.80265 -14.0165 0 0 -40.1914 PRESSURE: 1997300 -12395.7 -233.849 458.103 -233.849 -12286.4 -350.266 449.959 -349.944 -13092.6 GPRESSURE: 1997300 457.602 -148.68 338.08 -89.0197 112.329 -215.747 245.709 -295.797 -1123.49 PRESSAVG: 1997300 663.452 -16.9594 181.105 -16.9594 360.491 -40.4717 168.266 -41.2638 -1072.59 GPRESSAVG: 1997300 667.388 -31.1848 184.965 -8.82975 355.896 -32.977 174.651 -39.8645 -1073.49 ENERGY: 1997300 6457.9151 12100.4288 4984.2131 255.2196 -113617.4550 1185.5796 2.4085 0.0000 35325.9340 -53305.7562 309.5039 -88631.6902 -53123.4490 307.9728 -12591.5766 -184.5195 455413.4655 -16.2141 -16.7340 SMD 1997400 -24.2246 -3.74056 -13.9058 0 0 -47.9544 PRESSURE: 1997400 -11554.3 -155.801 333.607 -155.801 -11272.6 67.4685 334.079 73.1827 -13137.8 GPRESSURE: 1997400 932.929 -100.187 88.0494 -100.999 758.773 21.7818 43.6112 38.8145 -998.079 PRESSAVG: 1997400 672.917 -116.083 210.663 -116.083 416.844 -61.099 207.885 -54.4426 -1011.5 GPRESSAVG: 1997400 666.201 -113.053 224.493 -121.781 415.227 -63.9414 204.605 -44.5788 -997.686 ENERGY: 1997400 6415.1812 12248.9778 4988.1098 249.4979 -113485.2916 1200.8441 2.5199 0.0000 35057.5763 -53322.5846 307.1527 -88380.1609 -53130.7143 307.5148 -11988.2269 231.2078 455337.1079 26.0868 27.9139 SMD 1997500 -23.9701 -3.45073 -13.7681 0 0 -57.5914 PRESSURE: 1997500 -11953.1 165.809 134.948 165.809 -11320.8 -94.3127 146.929 -84.0318 -13203.7 GPRESSURE: 1997500 517.221 129.353 69.3937 39.1532 674.258 -147.761 36.6405 -114.573 -1184.16 PRESSAVG: 1997500 652.441 -93.7269 18.6736 -93.7269 548.105 -119.602 27.2653 -110.421 -1133.41 GPRESSAVG: 1997500 657.164 -93.2796 8.25229 -85.1926 544.977 -124.683 23.2955 -130.361 -1143.39 ENERGY: 1997500 6294.4474 12392.4462 5001.0250 221.8064 -113637.9065 1157.6504 2.0750 0.0000 35225.1962 -53343.2598 308.6213 -88568.4561 -53147.8688 308.4226 -12159.2113 2.4409 454920.2078 22.3802 19.5843 SMD 1997600 -23.7368 -3.46038 -14.4716 0 0 -8.78184 PRESSURE: 1997600 -11610.3 -71.5864 45.8381 -71.5864 -11629.3 -333.589 62.3673 -322.162 -12985.6 GPRESSURE: 1997600 637.282 65.5399 195.562 207.796 429.625 -217.146 323.982 -342.73 -894.14 PRESSAVG: 1997600 641.879 98.4785 -10.9705 98.4785 437.646 -226.241 1.35547 -214.632 -1086.11 GPRESSAVG: 1997600 643.181 92.4246 7.60764 97.5348 443.206 -225.189 -1.6419 -203.65 -1089.51 ENERGY: 1997600 6385.3752 12280.8832 5032.4384 238.4551 -113626.2720 1277.1145 1.1967 0.0000 34952.9155 -53457.8934 306.2357 -88410.8088 -53274.0657 308.3698 -12075.0920 57.5888 454922.3136 -2.1940 -1.0402 SMD 1997700 -23.7454 -3.35657 -15.1117 0 -0 35.6211 PRESSURE: 1997700 -11939.5 -79.803 294.41 -79.803 -11861.3 38.7425 312.215 47.2556 -13473 GPRESSURE: 1997700 327.358 56.181 390.189 37.1781 62.4384 15.8118 248.372 227.486 -1561.22 PRESSAVG: 1997700 607.242 56.8859 41.017 56.8859 497.423 -23.6823 58.6957 -12.9055 -1123.23 GPRESSAVG: 1997700 609.676 71.8998 28.7812 50.1239 505.704 -31.3181 63.9476 -6.76985 -1122.53 ENERGY: 1997700 6384.4713 12228.2466 5048.4821 256.8345 -113479.0443 1165.4646 2.0059 0.0000 34917.5724 -53475.9668 305.9261 -88393.5391 -53281.1182 307.2486 -12424.5779 -390.4762 455096.9718 -6.1892 -2.3830 SMD 1997800 -23.4947 -3.39791 -14.2739 0 0 -22.6548 PRESSURE: 1997800 -11912 74.3814 -57.4058 74.3814 -12300.8 403.168 -47.2813 409.866 -13204.4 GPRESSURE: 1997800 372.364 116.851 -30.3941 -62.999 161.611 382.643 142.072 314.652 -1054.69 PRESSAVG: 1997800 586.151 53.703 12.8233 53.703 440.234 16.4502 28.2928 24.219 -1026.21 GPRESSAVG: 1997800 581.304 43.259 9.86842 42.6393 436.152 22.9948 32.2083 28.5006 -1026.41 ENERGY: 1997800 6420.3471 12170.0534 5042.2539 254.4143 -113573.7747 1145.7448 1.4500 0.0000 35175.0643 -53364.4470 308.1820 -88539.5112 -53176.3659 307.6968 -12472.3966 -173.5727 454984.2933 0.0594 -2.9858 SMD 1997900 -23.1762 -3.26635 -13.9356 0 0 -46.2314 PRESSURE: 1997900 -12029.2 -202.548 137.29 -202.548 -12303.2 118.092 139.545 125.6 -13111.7 GPRESSURE: 1997900 559.529 -78.7202 278.657 -110.19 447.398 37.6679 233.234 45.7776 -1073.61 PRESSAVG: 1997900 709.283 -47.2932 83.4842 -47.2932 408.339 -42.9111 88.9145 -36.6994 -1130.32 GPRESSAVG: 1997900 708.086 -58.9035 78.2454 -34.9517 404.548 -41.1443 87.8454 -45.9628 -1130.98 ENERGY: 1997900 6451.8300 12187.1439 5019.4727 251.9560 -113500.6303 1209.3150 0.6423 0.0000 34927.8260 -53452.4444 306.0159 -88380.2704 -53258.4571 307.9526 -12481.3649 -22.2267 455093.4673 -4.2330 -6.1142 SMD 1998000 -22.7772 -2.79274 -14.2726 0 0 -22.8833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1998000 -11225.8 -109.879 -225.8 -109.879 -11791 52.1551 -226.684 69.4909 -13214.7 GPRESSURE: 1998000 1024.19 -113.127 -128.948 -110.571 464.39 -78.1155 -122.788 -112.741 -1303.83 PRESSAVG: 1998000 698.453 -6.29742 24.7929 -6.29742 342.371 -2.19243 24.3754 10.6253 -972.759 GPRESSAVG: 1998000 693.017 9.71296 25.002 4.55461 342.444 -1.7751 21.4442 5.04579 -974.133 TIMING: 1998000 CPU: 46500.5, 0.0231776/step Wall: 46500.5, 0.0231776/step, 25.7658 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1998000 6359.2521 12201.4038 4940.4952 263.5383 -113503.3300 1051.1535 0.6531 0.0000 35199.4778 -53487.3563 308.3959 -88686.8341 -53293.7606 307.8205 -12077.1503 61.5817 454162.0661 22.6884 20.4426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1998000 WRITING COORDINATES TO DCD FILE AT STEP 1998000 WRITING COORDINATES TO RESTART FILE AT STEP 1998000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1998000 FINISHED WRITING RESTART VELOCITIES SMD 1998100 -23.0514 -3.04315 -14.4516 0 0 -10.5158 PRESSURE: 1998100 -11202.6 108.817 111.753 108.817 -12031 170.147 110.921 198.156 -12993.9 GPRESSURE: 1998100 1014.89 71.624 38.675 136.471 123.148 146.041 -18.414 183.697 -982.606 PRESSAVG: 1998100 800.828 -60.184 -88.2785 -60.184 296.241 50.7864 -90.083 74.2031 -1114.73 GPRESSAVG: 1998100 804.705 -59.0855 -86.1926 -78.259 297.075 49.2983 -78.6101 89.3597 -1116.43 ENERGY: 1998100 6384.9409 12153.3499 5040.7557 264.8928 -113639.0199 1277.1298 1.7512 0.0000 34989.9065 -53526.2931 306.5598 -88516.1995 -53338.0646 307.0462 -12075.8188 51.8109 454416.3960 -5.8882 -4.8816 SMD 1998200 -23.4216 -2.95376 -14.6019 0 0 -0.145533 PRESSURE: 1998200 -11467.2 210.625 -121.353 210.625 -11667.7 131.23 -124.262 153.678 -13154.1 GPRESSURE: 1998200 527.318 162.383 -186.158 317.43 494.269 227.483 -253.026 204.073 -1002.72 PRESSAVG: 1998200 684.181 -7.21236 24.1935 -7.21236 434.617 131.409 24.4635 155.523 -1099.08 GPRESSAVG: 1998200 691.025 -3.62998 26.3218 -11.2107 432.417 136.067 24.4948 152.708 -1090.53 ENERGY: 1998200 6544.5522 12117.6231 4997.1626 249.6682 -113617.1786 1130.7576 1.8591 0.0000 34990.5598 -53584.9961 306.5655 -88575.5559 -53398.9225 306.8656 -12096.3222 6.2896 455456.1513 6.5728 10.9692 SMD 1998300 -23.6268 -3.40528 -14.9854 0 -0 26.4309 PRESSURE: 1998300 -11267.1 -344.285 108.749 -344.285 -11986.5 -89.5706 107.812 -61.0987 -12707.1 GPRESSURE: 1998300 862.933 57.2641 105.874 -158.782 575.938 38.2196 -115.848 82.7336 -704.472 PRESSAVG: 1998300 654.495 -52.1965 -55.8947 -52.1965 381.808 39.664 -55.6477 60.9493 -1061.79 GPRESSAVG: 1998300 643.901 -50.3671 -51.4188 -46.2135 388.545 31.2151 -59.1909 57.6978 -1069.71 ENERGY: 1998300 6375.2870 12107.6200 5005.1625 261.3471 -114003.1090 1458.3382 3.1060 0.0000 35209.6353 -53582.6128 308.4849 -88792.2481 -53409.4614 307.5272 -11986.9026 244.7998 454248.6385 -8.4962 -12.4211 SMD 1998400 -23.1767 -3.87861 -15.2459 0 -0 44.4611 PRESSURE: 1998400 -11544.3 215.402 17.9748 215.402 -12215.3 195.328 16.7946 231.859 -13644.4 GPRESSURE: 1998400 666.818 63.3419 57.6942 212.373 300.638 317.859 -103.346 275.925 -1230.82 PRESSAVG: 1998400 779.257 63.475 -30.8681 63.475 270.394 51.748 -32.2346 81.3676 -1054.38 GPRESSAVG: 1998400 780.806 55.7602 -30.697 63.8677 276.57 45.5438 -37.7706 77.7956 -1046.22 ENERGY: 1998400 6450.3833 12098.8850 4950.5461 252.2019 -113675.8334 1220.5860 3.0321 0.0000 35097.7437 -53602.4553 307.5046 -88700.1990 -53425.8076 307.8750 -12467.9803 -87.7882 455834.3587 -1.5763 3.7196 SMD 1998500 -23.0986 -3.7629 -15.4863 0 -0 61.0901 PRESSURE: 1998500 -11353.5 16.3859 -171.289 16.3859 -12007.8 39.1229 -174.144 63.9823 -13142.9 GPRESSURE: 1998500 888.643 -21.9674 -185.525 128.588 617.67 42.247 -154.744 105.331 -845.334 PRESSAVG: 1998500 662.637 46.0489 49.2155 46.0489 397.996 105.237 47.5444 135.656 -1017.99 GPRESSAVG: 1998500 666.284 49.3677 49.2962 47.8173 390.722 106.914 51.7971 138.446 -1023.43 ENERGY: 1998500 6515.3109 12106.3320 4980.2063 250.6222 -113703.4953 1323.3939 1.7206 0.0000 35002.6909 -53523.2186 306.6718 -88525.9095 -53343.1108 308.5978 -12168.1065 220.3263 454801.3544 14.2134 11.1922 SMD 1998600 -23.1875 -3.58705 -15.3721 0 -0 53.0857 PRESSURE: 1998600 -11535.3 -58.3131 90.1957 -58.3131 -11951.3 -189.055 79.9167 -172.071 -13300 GPRESSURE: 1998600 726.325 50.686 -105.609 -43.1839 464.164 -180.228 -64.5882 -151.431 -1200.23 PRESSAVG: 1998600 661.56 73.7775 63.7271 73.7775 294.904 -62.5314 56.311 -41.7389 -958.022 GPRESSAVG: 1998600 657.058 69.7139 61.4179 75.095 287.986 -57.8783 57.0844 -38.293 -963.181 ENERGY: 1998600 6372.0119 12185.2305 5032.0734 267.0298 -113490.9258 1065.8172 1.1638 0.0000 35121.8533 -53445.7458 307.7158 -88567.5991 -53256.1724 307.5696 -12262.1884 -3.2464 455914.4332 -0.5190 -6.0453 SMD 1998700 -23.121 -2.99061 -14.9708 0 -0 25.1387 PRESSURE: 1998700 -11491 124.34 -48.9867 124.34 -11822.3 -110.249 -49.5487 -102.151 -13546.7 GPRESSURE: 1998700 750.955 122.305 44.975 92.2162 326.797 -107.266 -63.3367 -215.955 -1487.41 PRESSAVG: 1998700 729.786 16.391 8.87503 16.391 383.944 -90.2541 1.38106 -73.7725 -1133.78 GPRESSAVG: 1998700 724.903 20.3118 10.4039 19.7302 391.635 -86.1891 -3.34526 -78.0669 -1130.35 ENERGY: 1998700 6396.1208 12219.2018 5022.3989 223.5545 -113712.8263 1358.3410 1.5109 0.0000 35023.5111 -53468.1874 306.8542 -88491.6985 -53277.7702 307.9445 -12286.6567 -136.5518 456251.9577 -6.6839 -4.6032 SMD 1998800 -23.4794 -2.52182 -14.6711 0 -0 4.24809 PRESSURE: 1998800 -11512.1 -241.298 199.4 -241.298 -11760.2 125.523 202.232 125.07 -12851.9 GPRESSURE: 1998800 626.618 -77.529 129.259 -247.735 483.37 -146.999 276.532 69.1586 -1171.68 PRESSAVG: 1998800 633.839 40.5584 69.0992 40.5584 367.901 -43.7868 70.3233 -39.4309 -1033.01 GPRESSAVG: 1998800 645.355 37.1404 74.3752 47.4189 367.534 -45.1574 69.78 -43.5984 -1039.75 ENERGY: 1998800 6468.1920 12161.7620 5039.7368 240.7242 -113710.1878 1437.7950 1.0989 0.0000 34904.1333 -53456.7457 305.8083 -88360.8790 -53272.9113 307.5744 -12041.4057 -20.5631 456085.5539 -10.4244 -8.9553 SMD 1998900 -23.4764 -1.94559 -14.7389 0 -0 8.88846 PRESSURE: 1998900 -11096.1 -123.525 -404.39 -123.525 -12320.9 28.9612 -404.341 32.6226 -13213.9 GPRESSURE: 1998900 904.823 52.7561 -175.026 -47.9956 -8.38984 -16.6603 -145.107 40.9429 -1473.52 PRESSAVG: 1998900 758.28 7.34312 59.0484 7.34312 292.082 11.084 71.3515 4.86535 -1117.04 GPRESSAVG: 1998900 753.398 -0.438401 53.3643 2.40959 294.29 19.1475 75.5914 5.81509 -1111.46 ENERGY: 1998900 6333.6121 12163.7873 4988.9036 251.9177 -113698.7760 1255.9281 0.7403 0.0000 35284.3294 -53419.5574 309.1393 -88703.8869 -53231.3438 308.0039 -12210.2730 -192.3605 455369.1496 -22.2255 -21.2586 SMD 1999000 -23.3996 -2.00983 -14.8722 0 -0 18.0787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 1999000 -11248.2 170.02 -136.054 170.02 -11990.3 -69.0004 -148.978 -61.0756 -13060.3 GPRESSURE: 1999000 1108.57 177.18 -109.881 99.668 272.219 -256.774 -34.6091 -304.973 -1015.8 PRESSAVG: 1999000 706.134 18.1389 83.2287 18.1389 349.307 12.1215 74.3797 17.7502 -1040.61 GPRESSAVG: 1999000 707.048 21.7091 79.7751 10.6925 352.495 2.63069 68.9056 20.3709 -1035.33 TIMING: 1999000 CPU: 46523.7, 0.0231457/step Wall: 46523.7, 0.0231457/step, 25.7239 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1999000 6373.2173 12088.7857 4996.8314 236.0389 -113789.5673 1331.0979 0.5765 0.0000 35392.1543 -53370.8653 310.0840 -88763.0196 -53177.8365 308.8426 -12099.6205 121.6638 455342.7961 4.9439 8.0714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1999000 WRITING COORDINATES TO DCD FILE AT STEP 1999000 WRITING COORDINATES TO RESTART FILE AT STEP 1999000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1999000 FINISHED WRITING RESTART VELOCITIES SMD 1999100 -23.3691 -2.0364 -14.8255 0 -0 14.7655 PRESSURE: 1999100 -11103.9 -23.2676 162.66 -23.2676 -11968.9 -57.0941 161.605 -42.3784 -12698.9 GPRESSURE: 1999100 1019.7 -25.3303 -169.821 54.6219 346.009 96.5444 220.066 102.978 -734.134 PRESSAVG: 1999100 733.94 43.2808 47.8383 43.2808 233.2 18.3852 42.9505 28.8014 -1100.17 GPRESSAVG: 1999100 736.427 43.3569 53.139 49.5108 233.659 25.6799 49.0083 24.892 -1099.55 ENERGY: 1999100 6338.9152 12231.8406 4985.9730 250.3772 -113662.1400 1353.1475 0.8978 0.0000 35122.5829 -53378.4058 307.7222 -88500.9887 -53191.3314 308.1084 -11923.8911 210.5238 454242.8762 -44.3419 -43.1545 SMD 1999200 -23.1859 -2.56532 -14.8718 0 -0 17.9139 PRESSURE: 1999200 -11212.2 -80.3358 -211.986 -80.3358 -11974.6 14.6339 -218.13 29.9602 -13442.7 GPRESSURE: 1999200 971.483 -383.725 -364.316 -139.083 652.174 93.2379 -29.0734 17.4784 -1093.21 PRESSAVG: 1999200 758.339 39.6934 73.8865 39.6934 368.507 -9.22783 69.8509 6.3587 -1074.65 GPRESSAVG: 1999200 755.603 46.2534 72.3342 36.6167 366.287 -5.73386 74.3928 8.92228 -1077.11 ENERGY: 1999200 6387.9439 12226.0892 5040.1986 239.7715 -113713.0249 1262.2941 0.8582 0.0000 35136.4249 -53419.4446 307.8435 -88555.8696 -53235.4579 308.6319 -12209.8259 176.8148 454218.2546 17.4005 14.9258 SMD 1999300 -23.3237 -2.51454 -14.9262 0 -0 21.6194 PRESSURE: 1999300 -12417.9 -160.322 414.668 -160.322 -12780.1 346.476 410.208 363.289 -13729.5 GPRESSURE: 1999300 252.666 -212.559 323.54 -172.945 -31.3003 368.9 368.906 373.811 -1645.22 PRESSAVG: 1999300 720.244 52.3594 107.877 52.3594 504.672 90.8187 98.972 103.112 -1188.52 GPRESSAVG: 1999300 725.45 43.9772 102.104 47.1099 503.877 83.997 90.9775 94.7472 -1189.31 ENERGY: 1999300 6463.8184 12306.3517 5013.9438 252.8340 -113785.2616 1106.2489 0.8479 0.0000 35213.0877 -53428.1292 308.5152 -88641.2169 -53244.1039 309.1932 -12975.8341 -474.6198 453755.0227 12.1328 13.3392 SMD 1999400 -23.7457 -2.7152 -14.8561 0 -0 16.6819 PRESSURE: 1999400 -11698.5 -197.181 -173.782 -197.181 -11804.3 -61.2542 -157.783 -41.6818 -13460.8 GPRESSURE: 1999400 608.001 -107.422 -18.98 -91.1802 483.714 -37.4078 -202.139 -2.61728 -1080.38 PRESSAVG: 1999400 898.953 -127.956 20.1289 -127.956 302.133 -105.083 26.0925 -84.8868 -1148.69 GPRESSAVG: 1999400 892.295 -124.659 14.9532 -115.404 298.538 -111.551 25.3119 -88.6496 -1142.44 ENERGY: 1999400 6282.9791 12092.8993 5048.8778 264.1061 -113354.5447 996.6211 2.1902 0.0000 35307.3533 -53359.5178 309.3411 -88666.8711 -53168.0793 308.5136 -12321.1946 3.7796 454000.0277 17.4670 16.1321 SMD 1999500 -23.6195 -2.41765 -14.7656 0 -0 10.3247 PRESSURE: 1999500 -10763.5 268.401 344.838 268.401 -11735.7 -218.99 363.354 -204.906 -12984.9 GPRESSURE: 1999500 1442.67 204.887 44.9751 324.379 755.366 -112.868 299.063 -35.2112 -508.596 PRESSAVG: 1999500 934.211 -30.5476 114.329 -30.5476 331.142 3.53227 131.166 18.7282 -1233.76 GPRESSAVG: 1999500 924.182 -19.5336 123.948 -39.3716 331.434 10.482 130.223 36.9627 -1230.35 ENERGY: 1999500 6477.6009 12148.3395 5072.1085 254.2955 -113630.5674 1184.8850 2.5284 0.0000 35204.7969 -53286.0128 308.4425 -88490.8097 -53102.0617 309.3842 -11828.0409 563.1468 453171.1236 10.5311 8.4226 SMD 1999600 -23.4929 -2.48695 -14.7676 0 -0 10.3965 PRESSURE: 1999600 -11486.4 5.82708 274.266 5.82708 -11874.1 88.9683 297.207 94.0772 -13511.6 GPRESSURE: 1999600 704.007 -42.1133 81.6197 25.5343 566.791 -10.1138 365.964 219.173 -1135.33 PRESSAVG: 1999600 788.853 -70.2027 127.991 -70.2027 295.855 32.3181 149.068 39.986 -1166.67 GPRESSAVG: 1999600 799.73 -68.2271 116.801 -58.453 294.977 33.9003 155.758 46.864 -1172.44 ENERGY: 1999600 6467.3629 12139.0604 5026.8316 246.0534 -113512.3192 1257.4725 2.3095 0.0000 35157.0202 -53216.2087 308.0239 -88373.2289 -53031.5332 308.7117 -12290.6943 45.1574 454593.4255 -27.3220 -25.9105 SMD 1999700 -23.33 -2.60193 -14.768 0 -0 10.35 PRESSURE: 1999700 -10773.1 514.073 237.953 514.073 -11185.5 -28.8035 249.632 -7.74045 -12447.3 GPRESSURE: 1999700 1088.12 402.359 112.988 178.9 599.325 -30.7003 200.495 -143.313 -307.276 PRESSAVG: 1999700 814.464 73.4628 118.597 73.4628 419.195 32.35 137.36 47.8006 -1217.84 GPRESSAVG: 1999700 816.025 52.5419 125.406 66.5194 417.844 29.6102 138.977 37.2186 -1221.4 ENERGY: 1999700 6311.3842 12151.8042 5052.8745 239.5564 -113521.5358 1412.1078 2.5262 0.0000 35161.9755 -53189.3070 308.0674 -88351.2825 -53004.9434 308.6856 -11468.6657 460.0563 454446.1719 5.2736 4.1577 SMD 1999800 -22.9925 -2.27489 -15.1146 0 -0 34.3665 PRESSURE: 1999800 -11460.6 68.1418 417.527 68.1418 -11982.7 -109.245 426.016 -86.5367 -13132.8 GPRESSURE: 1999800 610.291 -24.4593 160.22 122.557 394.356 8.14344 201.17 89.5513 -965.852 PRESSAVG: 1999800 731.41 83.9285 137.974 83.9285 350.171 -29.7568 151.12 -5.69355 -1094.55 GPRESSAVG: 1999800 729.188 96.9315 139.073 76.3982 349.284 -23.4629 142.357 -7.19918 -1096.31 ENERGY: 1999800 6408.6159 12229.9745 5089.5371 246.6981 -113246.2042 1132.3558 2.4868 0.0000 35027.1719 -53109.3642 306.8863 -88136.5361 -52922.8388 308.3872 -12192.0428 12.9318 455192.6962 -4.3232 -5.9475 SMD 1999900 -23.1736 -2.09671 -15.1439 0 -0 36.3284 PRESSURE: 1999900 -11598.8 -153.905 -98.7296 -153.905 -11710.8 -54.9519 -105.8 -30.3815 -13225 GPRESSURE: 1999900 774.621 0.0439734 1.81705 98.9359 493.54 -70.9242 22.336 16.5111 -1122.1 PRESSAVG: 1999900 821.676 31.1487 153.145 31.1487 333.315 34.2131 153.743 58.9379 -1179.79 GPRESSAVG: 1999900 830.569 36.7174 156.65 42.5897 340.474 22.6237 160.846 62.6062 -1177.07 ENERGY: 1999900 6434.5977 12331.7259 4999.7984 242.3751 -113182.7117 1143.6101 2.0417 0.0000 34803.4091 -53225.1537 304.9258 -88028.5628 -53042.1276 308.4386 -12178.1832 48.6866 455451.2642 -8.2666 -2.0107 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2000000 -23.4454 -2.46161 -14.9754 0 -0 24.5519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2000000 -11689.3 205.741 230.144 205.741 -11687 -168.111 238.794 -139.606 -13676.4 GPRESSURE: 2000000 479.714 125.169 97.9227 45.8107 366.067 -106.221 366.141 -110.651 -1618.71 PRESSAVG: 2000000 814.9 138.905 133.657 138.905 412.438 -8.74039 131.639 18.4587 -1206.19 GPRESSAVG: 2000000 811.478 130.136 129.957 131.209 402.449 -16.3768 130.781 19.676 -1201.57 TIMING: 2000000 CPU: 46546.9, 0.0232155/step Wall: 46546.9, 0.0232155/step, 25.795 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000000 6395.1910 12201.3701 5042.3398 265.9963 -113540.1306 1173.1557 3.3213 0.0000 35183.3554 -53275.4010 308.2547 -88458.7564 -53085.3168 308.3233 -12350.8821 -257.6434 454635.5770 7.0503 4.1187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000000 WRITING COORDINATES TO DCD FILE AT STEP 2000000 WRITING COORDINATES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART VELOCITIES SMD 2000100 -23.9508 -2.46975 -15.064 0 -0 30.6404 PRESSURE: 2000100 -11031 155.499 -185.741 155.499 -11756.6 278.31 -163.324 301.152 -12976.2 GPRESSURE: 2000100 986.866 90.9604 125.105 290.612 671.426 278.618 -60.7985 267.284 -1089.39 PRESSAVG: 2000100 929.174 143.408 66.59 143.408 356.345 29.0336 80.4822 59.3718 -1264.7 GPRESSAVG: 2000100 922.697 145.958 70.4705 140.597 364.424 47.6916 70.8597 54.4446 -1272.52 ENERGY: 2000100 6397.2329 12298.4078 5043.2879 248.3977 -113584.8265 1338.7870 2.2646 0.0000 34991.1165 -53265.3321 306.5704 -88256.4486 -53082.6589 308.0696 -11921.2750 189.6347 454901.5512 6.9380 4.8674 SMD 2000200 -23.4709 -2.30622 -15.383 0 -0 52.7364 PRESSURE: 2000200 -11017.7 262.905 -237.655 262.905 -11509.5 469.619 -228.781 485.697 -13138.7 GPRESSURE: 2000200 1356.76 172.929 -187.024 434.608 471.621 237.181 -37.0827 459.14 -1112.82 PRESSAVG: 2000200 810.322 65.5938 56.8265 65.5938 396.733 78.747 73.5746 100.5 -1205.41 GPRESSAVG: 2000200 813.944 72.7783 53.6519 75.8581 393.38 78.2405 81.994 99.6642 -1198.27 ENERGY: 2000200 6394.2302 12263.5562 5011.4206 250.4284 -113362.3542 1210.2695 1.2845 0.0000 35010.6258 -53220.5389 306.7413 -88231.1647 -53036.9718 308.3598 -11888.6097 238.5174 455426.9976 0.5497 3.0195 LDB: ============= START OF LOAD BALANCING ============== 46595.9 LDB: ============== END OF LOAD BALANCING =============== 46595.9 SMD 2000300 -23.3783 -2.27057 -15.3576 0 -0 50.9011 PRESSURE: 2000300 -11321.5 147.884 220.008 147.884 -11230.4 27.3468 228.964 40.0174 -13193.8 GPRESSURE: 2000300 1066.15 -44.6558 173.746 100.743 789.543 145.707 51.8424 119.515 -994.817 PRESSAVG: 2000300 749.569 91.7728 66.1635 91.7728 410.542 -19.1404 73.2724 -2.03437 -1045.59 GPRESSAVG: 2000300 751.319 83.9908 67.0306 92.3268 412.079 -26.2717 63.0519 4.79497 -1050.35 ENERGY: 2000300 6443.8153 12252.1190 5063.0320 247.6087 -113814.4037 1422.0723 1.4611 0.0000 35105.3697 -53278.9257 307.5714 -88384.2954 -53098.9233 308.0436 -11915.2339 286.9571 455125.6171 38.1752 37.6827 LDB: ============= START OF LOAD BALANCING ============== 46598.2 LDB: TIME 46598.2 LOAD: AVG 1.54384 MAX 1.587 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26075 LDB: TIME 46598.2 LOAD: AVG 1.54384 MAX 1.587 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26075 LDB: ============== END OF LOAD BALANCING =============== 46598.2 SMD 2000400 -23.5013 -2.37023 -14.7982 0 -0 11.9661 PRESSURE: 2000400 -12352.3 424.057 233.638 424.057 -12451.3 -348.708 243.146 -323.331 -13569.7 GPRESSURE: 2000400 -37.2603 171.854 121.94 190.601 227.199 -273.803 162.345 48.3351 -1217.28 PRESSAVG: 2000400 705.886 75.6905 155.334 75.6905 358.397 -80.5897 164.651 -59.2707 -1106.4 GPRESSAVG: 2000400 700.871 81.6069 149.958 61.1498 363.697 -77.1084 170.933 -64.3437 -1101.64 ENERGY: 2000400 6363.1112 12117.1479 5022.7582 245.4655 -113540.6162 1067.5576 2.6118 0.0000 35385.2932 -53336.6707 310.0239 -88721.9639 -53150.8392 308.5310 -12791.0997 -342.4460 454951.7093 -14.0407 -12.3561 SMD 2000500 -23.5916 -2.56808 -14.8934 0 -0 18.5077 PRESSURE: 2000500 -11769.6 107.748 -171.878 107.748 -11824.1 -104.523 -165.459 -72.0783 -13245.9 GPRESSURE: 2000500 606.057 164.121 96.7275 169.54 612.237 133.323 -121.756 358.861 -1179.62 PRESSAVG: 2000500 621.995 115.817 1.29012 115.817 431.134 4.38544 9.26639 32.7953 -1099.88 GPRESSAVG: 2000500 622.472 105.926 16.7836 129.522 429.303 6.28148 3.87269 34.2151 -1104.22 ENERGY: 2000500 6433.1318 12124.9256 4987.6270 269.3935 -113255.9323 1073.6905 2.7947 0.0000 35098.5593 -53265.8100 307.5117 -88364.3693 -53080.1029 308.9912 -12279.8719 12.8926 454460.3527 -15.5843 -17.4804 SMD 2000600 -23.2726 -2.83159 -14.6545 0 -0 1.84268 PRESSURE: 2000600 -11749.6 71.0128 -91.5857 71.0128 -12240.8 -233.339 -87.4916 -212.446 -13478.6 GPRESSURE: 2000600 500.33 157.835 -59.329 141.929 204.142 -119.946 201.032 -78.7179 -1169.68 PRESSAVG: 2000600 678.696 14.0859 98.3349 14.0859 467.096 -10.2573 105.035 18.2278 -1102.66 GPRESSAVG: 2000600 674.824 14.538 96.4133 6.09034 464.551 -7.93799 108.372 19.0586 -1104.89 ENERGY: 2000600 6355.1962 12276.6951 5070.4320 245.0869 -113386.9772 1080.2382 1.4785 0.0000 35112.6979 -53245.1524 307.6356 -88357.8503 -53059.8902 308.5976 -12489.6657 -155.0675 454444.0934 14.3757 11.4938 SMD 2000700 -23.3779 -2.90363 -14.8293 0 -0 13.9196 PRESSURE: 2000700 -11728.6 85.1216 272.639 85.1216 -12297.5 -116.937 275.106 -104.87 -13483 GPRESSURE: 2000700 596.782 114.764 190.03 92.6938 -18.7293 -236.137 332.384 -163.379 -1360.18 PRESSAVG: 2000700 815.469 -13.2035 25.2434 -13.2035 348.928 -57.4647 27.3691 -41.8018 -1142.76 GPRESSAVG: 2000700 812.114 -12.1276 21.4971 -18.1275 346.446 -65.5281 22.898 -54.7066 -1140.37 ENERGY: 2000700 6392.1812 12132.6185 5029.9309 245.9516 -113230.3721 1104.7545 0.9237 0.0000 35073.8825 -53250.1293 307.2955 -88324.0117 -53065.4423 308.6669 -12503.0239 -260.7104 455349.3365 7.2139 6.0628 SMD 2000800 -23.0972 -2.67043 -15.3571 0 -0 50.5157 PRESSURE: 2000800 -11377.8 -104.351 -125.64 -104.351 -11826 14.501 -120.99 22.3067 -13298.3 GPRESSURE: 2000800 628.103 66.464 -113.168 -45.2207 172.336 -124.999 -134.491 237.266 -1413.2 PRESSAVG: 2000800 613.416 33.5824 151.652 33.5824 413.022 11.422 154.79 20.4663 -1103.91 GPRESSAVG: 2000800 620.678 37.1594 144.859 40.1498 414.215 4.32808 159.58 28.2987 -1107.04 ENERGY: 2000800 6422.7418 12162.5794 5065.7217 241.9186 -113105.8627 1088.0570 1.1806 0.0000 34896.7955 -53226.8680 305.7440 -88123.6635 -53044.9187 307.5922 -12167.3691 -204.2539 455339.2946 -25.8247 -24.0491 SMD 2000900 -23.5115 -3.0932 -15.4945 0 -0 59.9917 PRESSURE: 2000900 -11904.7 288.088 406.035 288.088 -12173.9 130.22 424.864 141.313 -13033.9 GPRESSURE: 2000900 280.905 107.057 194.899 42.2928 -7.33675 115.9 364.791 128.84 -1294.76 PRESSAVG: 2000900 529.323 122.837 -15.1848 122.837 530.611 -3.62143 -4.5868 9.0867 -980.332 GPRESSAVG: 2000900 535.493 126.23 -26.6104 126.188 530.523 0.533955 -0.955137 14.7953 -980.773 ENERGY: 2000900 6445.6281 12203.5229 5022.4792 250.5958 -113148.5615 1039.3302 2.2912 0.0000 34947.4044 -53237.3096 306.1874 -88184.7140 -53059.7476 307.3697 -12370.8008 -340.3984 455462.7489 26.5340 28.4145 SMD 2001000 -23.764 -3.70539 -14.8001 0 -0 11.6792 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2001000 -11334.6 584.818 214.187 584.818 -11149.1 -25.6806 219.972 -15.0476 -12757.1 GPRESSURE: 2001000 1098.88 269.006 100.891 240.122 1284.56 -70.2616 92.0083 6.10513 -790.839 PRESSAVG: 2001000 573.973 89.2596 76.614 89.2596 410.33 11.5129 87.3172 19.9654 -981.336 GPRESSAVG: 2001000 584.186 75.5611 85.9628 74.6745 414.17 20.2126 76.727 26.2432 -986.604 TIMING: 2001000 CPU: 46570, 0.023126/step Wall: 46570, 0.023126/step, 25.6892 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2001000 6411.0261 12233.0075 5080.0592 238.9547 -113725.9789 1489.9737 2.4026 0.0000 35015.0790 -53255.4761 306.7803 -88270.5551 -53077.7597 308.2967 -11746.8944 530.8699 454668.0004 0.9892 3.9177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2001000 WRITING COORDINATES TO DCD FILE AT STEP 2001000 WRITING COORDINATES TO RESTART FILE AT STEP 2001000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2001000 FINISHED WRITING RESTART VELOCITIES SMD 2001100 -24.1367 -4.04609 -14.5203 0 0 -7.82984 PRESSURE: 2001100 -11467.1 -28.1656 322.544 -28.1656 -12033 24.2821 337.21 33.3021 -12750.8 GPRESSURE: 2001100 683.228 239.713 222.179 111.887 350.852 -73.4952 325.145 45.4264 -868.77 PRESSAVG: 2001100 646.148 13.9564 168.449 13.9564 434.321 27.5301 181.486 37.5331 -1107.36 GPRESSAVG: 2001100 637.742 25.995 181.842 15.311 433.547 27.291 193.978 31.9207 -1100.85 ENERGY: 2001100 6328.4281 12260.8916 5114.2768 240.7749 -113511.6208 1258.3250 2.2449 0.0000 35075.0815 -53231.5982 307.3060 -88306.6797 -53045.7683 308.2029 -12083.6236 55.1033 455861.5791 -8.9642 -9.8526 SMD 2001200 -23.9397 -3.71924 -14.2008 0 0 -30.0993 PRESSURE: 2001200 -11509.6 -177.341 180.762 -177.341 -12620 789.174 197.123 800.406 -13111.8 GPRESSURE: 2001200 535.461 -103.559 38.628 80.2707 -21.8211 450.973 117.027 352.976 -1084.01 PRESSAVG: 2001200 654.169 114.869 171.29 114.869 400.688 -33.4004 186.407 -23.717 -1067.39 GPRESSAVG: 2001200 648.456 101.621 154.015 120.583 400.526 -33.8667 183.359 -23.9931 -1064.92 ENERGY: 2001200 6363.6487 12304.4541 5083.4792 261.5125 -113394.0957 1033.9252 1.9967 0.0000 35165.9684 -53179.1109 308.1023 -88345.0794 -52983.4967 307.7463 -12413.8196 -190.1225 455588.2513 -4.1788 -5.3123 SMD 2001300 -23.6681 -3.73363 -14.1199 0 0 -35.787 PRESSURE: 2001300 -11439.4 177.202 -0.104223 177.202 -12177.6 475.763 4.06605 488.21 -12887.9 GPRESSURE: 2001300 715.283 422.95 -47.106 211.364 217.287 273.693 -1.85198 321.813 -1031.88 PRESSAVG: 2001300 702.941 15.7974 58.8968 15.7974 353.648 89.4766 67.6317 102.647 -979.972 GPRESSAVG: 2001300 709.81 21.7267 64.6743 19.117 351.954 91.3346 66.0952 94.702 -985.474 ENERGY: 2001300 6379.3909 12316.7457 5078.5423 241.5161 -113304.4332 939.4915 1.5791 0.0000 35187.2163 -53159.9514 308.2885 -88347.1676 -52973.1224 308.5782 -12168.3168 -33.1030 454876.6153 25.5392 25.4300 SMD 2001400 -23.2134 -3.8235 -14.0656 0 0 -39.6309 PRESSURE: 2001400 -11431.6 -151.079 -134.749 -151.079 -11778.2 -6.30385 -140.877 -0.888249 -12900 GPRESSURE: 2001400 711.342 -281.59 -74.7303 25.8199 491.036 -137.116 -19.7938 76.3813 -1074.69 PRESSAVG: 2001400 644.49 85.6478 150.619 85.6478 285.957 71.5641 146.937 80.8245 -907.495 GPRESSAVG: 2001400 642.957 80.011 156.293 85.9597 285.723 63.0551 151.789 80.8893 -910.717 ENERGY: 2001400 6317.2682 12256.5021 5013.0405 253.9378 -113556.1354 1235.8875 2.0901 0.0000 35276.9715 -53200.4378 309.0749 -88477.4093 -53010.2499 308.4330 -12036.6241 42.5614 454346.8533 7.6506 5.9876 SMD 2001500 -23.1049 -3.35976 -13.9741 0 0 -46.0567 PRESSURE: 2001500 -11444.2 43.2423 49.6404 43.2423 -11935.2 -132.923 43.4068 -121.679 -13045.9 GPRESSURE: 2001500 580.062 115.426 -80.1018 132.035 639.19 -253.568 199.153 -90.9296 -922.32 PRESSAVG: 2001500 601.062 97.2904 84.7465 97.2904 329.876 2.62089 81.5799 9.82763 -1078.76 GPRESSAVG: 2001500 605.37 94.677 74.93 89.0909 331.027 -5.9966 86.8681 16.6325 -1070.06 ENERGY: 2001500 6387.0413 12283.8359 5048.2091 258.5942 -113956.8956 1535.3567 0.7778 0.0000 35217.1281 -53225.9526 308.5506 -88443.0806 -53041.9303 309.4505 -12141.7746 98.9775 453524.9962 -49.2740 -44.5561 SMD 2001600 -23.0553 -2.63951 -14.2366 0 0 -27.889 PRESSURE: 2001600 -11984.7 6.26445 148.64 6.26445 -12339.7 315.245 158.013 336.274 -13245.9 GPRESSURE: 2001600 46.5969 187.333 238.763 132.577 -123.15 360.237 32.8672 204.154 -1210.8 PRESSAVG: 2001600 713.149 88.6572 4.34822 88.6572 454.189 -58.4778 6.04823 -42.6296 -1081.26 GPRESSAVG: 2001600 711.819 99.8062 9.16204 92.0222 455.893 -36.0307 -1.75943 -46.3608 -1079.31 ENERGY: 2001600 6354.5818 12275.8108 5022.9084 237.7409 -113317.5667 947.1870 1.5270 0.0000 35205.2680 -53272.5427 308.4467 -88477.8107 -53086.8830 308.7469 -12523.4290 -429.1174 456224.8026 28.6935 29.4688 SMD 2001700 -22.8891 -2.26188 -14.5934 0 0 -3.16809 PRESSURE: 2001700 -11220.3 246.29 -9.42537 246.29 -11994.3 -39.715 -7.82675 -22.784 -13509.6 GPRESSURE: 2001700 1067.18 185.505 4.46513 154.941 659.847 -212.927 64.5531 -68.4739 -1262.14 PRESSAVG: 2001700 584.577 77.6451 157.592 77.6451 320.843 50.3265 164.098 71.3596 -841.899 GPRESSAVG: 2001700 582.081 77.2137 148.82 84.5809 316.906 41.1722 167.659 75.3553 -847.282 ENERGY: 2001700 6385.8593 12222.7578 5052.9724 242.2465 -113583.9694 1323.5655 0.8403 0.0000 35105.8467 -53249.8809 307.5756 -88355.7276 -53066.1725 307.7950 -12241.4040 154.9615 455119.6166 21.1738 17.2349 SMD 2001800 -23.1531 -2.77234 -14.3759 0 0 -18.3495 PRESSURE: 2001800 -12205.5 132.078 364.656 132.078 -12139.5 208.432 361.648 223.654 -13237 GPRESSURE: 2001800 311.014 129.598 385.986 84.3694 312.637 96.8786 373.368 19.7539 -1229.13 PRESSAVG: 2001800 677.673 137.581 124.947 137.581 343.284 88.5875 127.422 102.782 -1044.48 GPRESSAVG: 2001800 681.634 134.031 134.255 135.435 340.08 83.5813 117.073 102.837 -1043.31 ENERGY: 2001800 6434.9632 12150.9600 5049.8787 246.7526 -113699.5068 1383.3494 1.0305 0.0000 35178.9523 -53253.6201 308.2161 -88432.5724 -53064.7678 308.9307 -12527.3594 -201.8252 455144.2121 -7.8420 -7.1997 SMD 2001900 -23.5266 -3.24117 -14.0961 0 0 -37.857 PRESSURE: 2001900 -12079.4 -120.479 18.6415 -120.479 -11971.6 126.348 17.7597 145.544 -12971.9 GPRESSURE: 2001900 413.088 -178.123 71.0237 122.687 290.396 181.085 186.717 27.7737 -837.366 PRESSAVG: 2001900 587.815 176.756 -8.83783 176.756 397.708 9.08854 -12.6426 29.1092 -898.444 GPRESSAVG: 2001900 586.826 178.285 -1.68947 172.718 397.879 14.0254 -2.74192 31.2586 -901.039 ENERGY: 2001900 6332.8559 12123.2616 5075.4243 226.8690 -113404.3840 1147.4422 1.9689 0.0000 35206.2970 -53290.2651 308.4557 -88496.5622 -53099.6015 308.4371 -12340.9834 -44.6271 455947.9868 29.0262 27.8886 SMD 2002000 -23.8439 -3.45972 -14.0242 0 0 -42.9222 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2002000 -12220.4 98.4194 349.801 98.4194 -12018.6 416.857 345.155 432.644 -13155.4 GPRESSURE: 2002000 242.337 170.522 206.915 305.536 301.666 32.1003 158.754 211.883 -890.845 PRESSAVG: 2002000 594.142 169.781 202.596 169.781 307.153 23.5567 200.152 40.3215 -930.865 GPRESSAVG: 2002000 586.294 166.989 204.852 175.752 310.371 21.0929 185.922 36.9064 -920.196 TIMING: 2002000 CPU: 46593.4, 0.0233419/step Wall: 46593.4, 0.0233419/step, 25.9225 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2002000 6370.4419 12349.5122 5057.7709 246.4579 -113538.8625 1194.0872 1.1732 0.0000 35029.4257 -53289.9935 306.9060 -88319.4192 -53103.7575 308.2627 -12464.8307 -115.6140 456653.7590 -9.8564 -7.8437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2002000 WRITING COORDINATES TO DCD FILE AT STEP 2002000 WRITING COORDINATES TO RESTART FILE AT STEP 2002000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2002000 FINISHED WRITING RESTART VELOCITIES SMD 2002100 -23.5874 -3.39368 -14.3516 0 0 -20.2463 PRESSURE: 2002100 -11932.2 140.177 299.506 140.177 -11899.4 -191.39 285.982 -174.018 -13039.5 GPRESSURE: 2002100 291.425 199.06 261.654 -17.8485 -23.3687 -105.55 262.81 -127.796 -1190.72 PRESSAVG: 2002100 597.677 64.7361 85.395 64.7361 342.457 27.0374 73.498 45.5959 -994.151 GPRESSAVG: 2002100 597.2 72.5146 74.4062 54.9673 343.523 32.3864 90.0845 39.3679 -1002.42 ENERGY: 2002100 6436.7073 12131.1061 5037.2164 251.0149 -113391.5730 1211.6149 2.0331 0.0000 35051.3371 -53270.5430 307.0980 -88321.8802 -53085.8593 307.6779 -12290.3618 -307.5554 457125.0098 -18.0057 -20.5665 SMD 2002200 -23.3992 -3.28473 -14.9688 0 -0 22.5652 PRESSURE: 2002200 -11427.6 27.765 333.172 27.765 -11272.4 -78.4482 320.346 -51.1897 -12829.8 GPRESSURE: 2002200 661.476 170.869 179.236 138.921 874.128 91.4395 239.683 78.1701 -817.963 PRESSAVG: 2002200 650.814 16.4934 120.001 16.4934 325.833 -89.8787 105.042 -69.8516 -1004.07 GPRESSAVG: 2002200 654.407 9.11001 128.26 33.1585 323.38 -87.6467 108.23 -51.4067 -999.007 ENERGY: 2002200 6338.9268 12180.3367 5056.4182 236.5480 -113773.2228 1363.2203 2.6748 0.0000 35342.8675 -53252.2305 309.6522 -88595.0980 -53064.9229 308.0687 -11843.2423 239.2137 456261.2456 -9.1424 -7.0734 SMD 2002300 -23.4871 -3.06044 -15.2698 0 -0 43.4082 PRESSURE: 2002300 -12177.8 206.1 206.426 206.1 -11701.2 -219.738 198.391 -204.079 -12873.1 GPRESSURE: 2002300 482.524 166.941 75.9131 204.006 377.711 -98.3852 68.4022 -43.0905 -740.746 PRESSAVG: 2002300 572.584 72.9345 125.586 72.9345 315.429 20.8559 113.533 44.9545 -1015.02 GPRESSAVG: 2002300 571.869 75.3644 120.779 63.9035 329.001 11.7245 108.906 35.3056 -1016.95 ENERGY: 2002300 6457.1241 12122.1344 5044.4310 247.0016 -113671.0489 1406.4952 1.2571 0.0000 35162.9378 -53229.6679 308.0758 -88392.6056 -53043.4384 308.0958 -12250.7184 39.8297 456125.6289 -42.3354 -38.6934 SMD 2002400 -23.7735 -3.01251 -15.0867 0 -0 30.6229 PRESSURE: 2002400 -11333.1 -70.096 80.8582 -70.096 -11667.9 373.705 71.17 387.44 -13030.9 GPRESSURE: 2002400 857.13 -48.5682 137.193 -107.957 420.784 453.431 55.9162 318.864 -831.066 PRESSAVG: 2002400 603.088 82.8945 165.053 82.8945 329.909 -61.4342 157.611 -45.7661 -893.121 GPRESSAVG: 2002400 599.274 77.5549 169.744 85.025 319.759 -60.9122 152.702 -36.8578 -896.212 ENERGY: 2002400 6514.6611 12125.7952 5044.2177 251.8894 -113425.0082 1197.1009 1.5237 0.0000 35188.8179 -53101.0023 308.3025 -88289.8203 -52924.2348 309.2831 -12010.6290 148.9493 456600.4895 13.2919 7.6071 SMD 2002500 -23.8774 -3.02131 -14.7216 0 -0 5.18242 PRESSURE: 2002500 -12026.4 -144.179 -225.018 -144.179 -12339.2 92.1497 -225.904 105.841 -13378.7 GPRESSURE: 2002500 255.42 -218.02 -171.292 -116.007 -257.769 240.844 -94.5301 116.876 -1374.21 PRESSAVG: 2002500 668.413 9.30812 88.1695 9.30812 357.164 106.841 83.7144 120.013 -908.234 GPRESSAVG: 2002500 667.613 12.0783 81.5379 10.6699 360.792 116.077 92.3423 105.842 -915.331 ENERGY: 2002500 6494.4446 12291.9979 5112.1027 232.5042 -113663.5148 1275.9530 1.6397 0.0000 35207.2236 -53047.6492 308.4638 -88254.8727 -52860.0396 308.9788 -12581.4290 -458.8534 456904.6087 39.1142 37.6913 SMD 2002600 -23.6864 -3.13862 -14.247 0 0 -27.864 PRESSURE: 2002600 -11287.1 -30.6655 161.32 -30.6655 -11744.3 263.168 171.695 275.963 -13208.5 GPRESSURE: 2002600 1065.33 54.084 162.132 2.17357 552.191 389.801 211.898 161.374 -1058.21 PRESSAVG: 2002600 650.504 7.89426 216.381 7.89426 324.468 136.46 214.631 148.728 -1015.54 GPRESSAVG: 2002600 650.97 16.4027 210.027 13.1864 325.585 127.319 209.083 152.417 -1003.51 ENERGY: 2002600 6531.3009 12123.2824 5066.2623 248.2225 -113697.9079 1431.0250 1.4962 0.0000 35180.8102 -53115.5084 308.2324 -88296.3187 -52929.1333 308.7311 -12079.9711 186.4354 456331.3374 -13.5222 -8.9837 SMD 2002700 -23.412 -3.43743 -14.2001 0 0 -31.1885 PRESSURE: 2002700 -11481.1 26.5136 240.33 26.5136 -12093 116.157 261.034 124.633 -13292 GPRESSURE: 2002700 607.245 -33.6029 391.514 135.162 192.774 155.922 354.403 131.063 -1194.88 PRESSAVG: 2002700 744.775 89.3603 113.596 89.3603 386.724 120.856 128.417 130.665 -1103.41 GPRESSAVG: 2002700 743.845 88.0034 117.055 83.103 381.003 123.461 126.017 125.507 -1101.75 ENERGY: 2002700 6445.6025 12265.9776 5106.6924 266.7246 -113942.1728 1351.9671 1.7350 0.0000 35436.9240 -53066.5495 310.4763 -88503.4735 -52877.7959 309.2521 -12288.7285 -131.6218 456409.4934 9.3624 7.7002 SMD 2002800 -23.3243 -4.21105 -14.3887 0 0 -18.1541 PRESSURE: 2002800 -11367.3 -3.40181 -170.249 -3.40181 -12339.1 382.006 -158.711 389.053 -13623.3 GPRESSURE: 2002800 757.809 -39.0185 -153.275 -99.7964 212.931 382.362 -122.789 452.399 -1504.32 PRESSAVG: 2002800 802.151 14.2989 137.647 14.2989 365.685 129.973 151.503 140.839 -1168.64 GPRESSAVG: 2002800 810.282 14.3283 139.52 7.79552 365.438 132.442 145.371 141.658 -1171.11 ENERGY: 2002800 6482.9063 12224.5210 5121.3184 231.8672 -113573.5786 1321.1011 1.2933 0.0000 35087.5981 -53102.9733 307.4157 -88190.5714 -52919.2474 309.5656 -12443.2268 -177.8595 455149.9046 -0.2692 1.5368 SMD 2002900 -23.48 -4.36987 -14.6358 0 0 -1.05919 PRESSURE: 2002900 -11663.5 418.795 251.975 418.795 -11575.1 110.618 269.836 118.663 -13383.8 GPRESSURE: 2002900 466.496 262.373 -13.6726 235.964 575.752 173.85 18.2629 128.842 -1398.09 PRESSAVG: 2002900 744.062 202.201 53.0058 202.201 375.057 58.7574 67.3409 64.0468 -1117.2 GPRESSAVG: 2002900 742.613 191.584 48.2864 210.255 369.837 60.1012 72.7316 65.9587 -1111.93 ENERGY: 2002900 6405.0568 12352.4763 5065.7335 252.7471 -113412.1627 1215.2314 1.7574 0.0000 35105.5940 -53013.5663 307.5734 -88119.1603 -52832.7164 309.6021 -12207.4746 -118.6150 455534.2298 0.6388 0.1717 SMD 2003000 -23.9686 -4.08831 -14.801 0 -0 10.3521 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2003000 -11699.7 346.017 58.8584 346.017 -11740.4 -135.324 62.7086 -128.292 -12859.4 GPRESSURE: 2003000 709.563 37.5908 -79.9448 7.85774 751.379 -123.884 102.227 -86.8265 -727.706 PRESSAVG: 2003000 664.399 138.207 191.483 138.207 357.662 44.222 201.877 50.7983 -978.687 GPRESSAVG: 2003000 665.958 147.324 192.691 139.033 362.764 45.1907 194.011 48.3139 -978.408 TIMING: 2003000 CPU: 46616.5, 0.0231547/step Wall: 46616.5, 0.0231547/step, 25.7081 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2003000 6365.8783 12367.0828 5119.6981 241.5965 -113640.1960 1237.8971 1.1895 0.0000 35281.5468 -53025.3069 309.1150 -88306.8537 -52833.7997 309.4687 -12099.8637 244.4122 456827.0757 14.4580 16.7713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2003000 WRITING COORDINATES TO DCD FILE AT STEP 2003000 WRITING COORDINATES TO RESTART FILE AT STEP 2003000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2003000 FINISHED WRITING RESTART VELOCITIES SMD 2003100 -24.1746 -3.5829 -14.455 0 0 -13.7564 PRESSURE: 2003100 -11829 520.22 -12.4353 520.22 -12106.4 269.574 -14.3867 279.219 -13581.4 GPRESSURE: 2003100 479.097 261.859 -70.3478 121.215 550.896 383.91 11.8269 222.919 -1396.57 PRESSAVG: 2003100 686.747 120.074 59.5077 120.074 465.539 -75.1083 62.2059 -67.6528 -1154.26 GPRESSAVG: 2003100 686.457 124.862 62.6923 110.537 467.146 -79.3563 60.0374 -62.8539 -1160.76 ENERGY: 2003100 6513.5316 12239.0217 5078.5137 228.1995 -113481.7396 1277.1787 0.7766 0.0000 35041.2424 -53103.2754 307.0096 -88144.5177 -52918.6349 308.3338 -12505.6320 -122.1918 456445.6409 -0.6573 -2.3846 SMD 2003200 -23.8602 -3.49302 -14.1542 0 0 -34.7261 PRESSURE: 2003200 -11720.2 170.355 -231.302 170.355 -11522.8 318.653 -231.353 332.151 -13335.4 GPRESSURE: 2003200 469.23 107.91 -381.177 163.971 707.55 353.812 -105.349 349.56 -1229.72 PRESSAVG: 2003200 707.367 127.238 1.95675 127.238 457.416 4.92659 -3.23853 13.626 -1146.04 GPRESSAVG: 2003200 707.067 122.502 7.62086 141.287 454.652 5.93623 2.56822 20.0972 -1150.39 ENERGY: 2003200 6302.7239 12357.2814 5050.5521 243.0145 -113404.5573 1228.8130 1.1575 0.0000 35168.4777 -53052.5371 308.1243 -88221.0148 -52861.3466 308.4361 -12192.7887 -17.6458 456188.8711 6.2491 3.7777 SMD 2003300 -23.3297 -3.53975 -14.3152 0 0 -23.6095 PRESSURE: 2003300 -11281.5 -517.382 32.9643 -517.382 -11533.9 148.077 26.8204 160.116 -13552.7 GPRESSURE: 2003300 860.758 -147.605 136.955 -295.604 421.688 -71.6313 -79.1908 112.436 -1361.46 PRESSAVG: 2003300 700.69 42.3816 59.4738 42.3816 448.943 -6.96126 54.2433 6.2135 -1212.94 GPRESSAVG: 2003300 693.351 38.3877 62.0204 41.9815 451.445 -4.10868 58.7015 0.149246 -1201.9 ENERGY: 2003300 6345.4473 12197.5773 5071.4582 249.4475 -113354.1868 1075.3679 2.0405 0.0000 35276.4640 -53136.3839 309.0704 -88412.8479 -52950.7895 308.9226 -12122.7168 -26.3377 455616.4968 -21.1023 -19.0350 SMD 2003400 -23.0054 -3.99685 -14.2264 0 0 -29.8501 PRESSURE: 2003400 -11544.7 -159.083 468.436 -159.083 -11417.1 43.4119 462.582 52.3355 -13952.2 GPRESSURE: 2003400 517.54 -122.082 286.059 26.4984 499.511 187.089 594.779 206.904 -1496.73 PRESSAVG: 2003400 691.349 -12.9251 206.769 -12.9251 401.871 -23.0977 197.525 -15.1309 -1095.37 GPRESSAVG: 2003400 698.416 -12.5271 194.026 -25.9423 401.029 -29.0345 197.244 -8.73514 -1100.93 ENERGY: 2003400 6337.9273 12231.4052 5079.8001 273.2976 -113322.2665 1072.2177 2.3492 0.0000 35244.2308 -53081.0385 308.7880 -88325.2693 -52891.0279 308.8025 -12304.6543 -159.8922 456101.1989 -0.7159 -0.4962 SMD 2003500 -23.2119 -4.12922 -14.2326 0 0 -29.4864 PRESSURE: 2003500 -12421.7 1.56024 472.518 1.56024 -11571.7 -120.698 480.371 -109.056 -13560.7 GPRESSURE: 2003500 319.294 -60.6888 295.484 -11.2571 831.191 6.52069 437.619 7.91369 -1335.29 PRESSAVG: 2003500 600.116 5.38546 168.149 5.38546 470.675 -115.051 168.47 -104.48 -1175.2 GPRESSAVG: 2003500 599.166 -4.64403 170.191 13.7474 481.577 -108.314 167.425 -111.75 -1179.06 ENERGY: 2003500 6321.3145 12185.1151 4954.5442 246.9639 -113587.1321 1217.0825 2.6238 0.0000 35538.0132 -53121.4749 311.3620 -88659.4881 -52929.6384 308.9576 -12518.0220 -61.6021 456140.4920 -34.8025 -32.7710 SMD 2003600 -23.4803 -3.81759 -14.1314 0 0 -36.5856 PRESSURE: 2003600 -11848.9 370.862 449.826 370.862 -11678.6 -156.178 457.895 -142.871 -13196 GPRESSURE: 2003600 597.846 208.799 208.768 85.6006 349.213 -26.2382 225.913 40.6336 -1139.84 PRESSAVG: 2003600 495.808 27.6895 240.944 27.6895 607.58 -75.9604 243.67 -66.0996 -1001.14 GPRESSAVG: 2003600 497.511 31.329 242.333 24.6143 594.763 -79.7519 243.026 -70.2517 -996.78 ENERGY: 2003600 6398.9596 12265.7748 5092.6802 238.5473 -113476.5501 1395.6351 2.0070 0.0000 34890.1498 -53192.7962 305.6858 -88082.9460 -53007.6539 308.8420 -12241.1487 -64.2608 456552.3489 34.0815 31.8315 SMD 2003700 -23.97 -3.55188 -14.2855 0 0 -25.9527 PRESSURE: 2003700 -11765.6 439.959 274.417 439.959 -11429.7 -369.363 273.668 -359.522 -13265.4 GPRESSURE: 2003700 567.005 346.991 142.248 198.155 724.035 -205.993 -31.3092 -32.9695 -1087.06 PRESSAVG: 2003700 578.356 73.5664 285.879 73.5664 531.521 -44.8146 291.053 -33.0892 -1116.08 GPRESSAVG: 2003700 572.275 73.9608 277.04 74.1741 537.197 -45.1114 291.979 -25.2 -1119.21 ENERGY: 2003700 6372.7423 12257.4240 5027.0041 238.2047 -113587.7277 1498.0549 1.9673 0.0000 35005.7576 -53186.5728 306.6987 -88192.3304 -53005.6308 307.9160 -12153.5371 67.9917 456739.1741 -2.0677 -3.2456 SMD 2003800 -24.1331 -3.6111 -14.1557 0 0 -35.0406 PRESSURE: 2003800 -11930 14.8117 128.887 14.8117 -11612.8 -249.25 123.307 -239.545 -13171.7 GPRESSURE: 2003800 599.033 -24.9746 275.106 -85.8402 593.124 -315.256 111.197 -144.343 -904.428 PRESSAVG: 2003800 668.75 118.656 129.674 118.656 491.719 -54.9955 126.032 -42.7192 -1101.04 GPRESSAVG: 2003800 674.791 119.342 138.423 127.523 479.92 -55.445 133.04 -50.7284 -1099.09 ENERGY: 2003800 6367.0715 12342.1482 5049.7883 269.3579 -113547.2932 1241.5834 2.3089 0.0000 35137.6526 -53137.3824 307.8543 -88275.0350 -52951.6262 308.9153 -12238.1929 95.9095 455321.2252 19.8087 18.5407 SMD 2003900 -23.6868 -3.7666 -13.7003 0 0 -66.7463 PRESSURE: 2003900 -11313.4 495.967 150.057 495.967 -11638.9 -43.1069 140.608 -23.4795 -13152.8 GPRESSURE: 2003900 888.027 235.273 114.858 453.429 384.309 -69.635 134.25 -79.9669 -1049.34 PRESSAVG: 2003900 739.276 202.533 207.201 202.533 376.717 -44.9554 198.596 -31.1733 -1138.08 GPRESSAVG: 2003900 737.758 202.677 205.353 192.911 383.522 -46.0016 192.952 -31.7675 -1139.21 ENERGY: 2003900 6348.4877 12234.3000 5109.4907 249.7054 -113528.5904 1226.5709 3.3610 0.0000 35314.0871 -53042.5877 309.4001 -88356.6748 -52851.1150 309.0954 -12035.0115 74.3321 455377.5476 -7.3614 -5.9783 SMD 2004000 -23.7903 -3.48257 -14.0867 0 0 -39.9709 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2004000 -11357.6 351.457 -215.348 351.457 -11725.8 71.0473 -223.543 93.5548 -13387.4 GPRESSURE: 2004000 721.339 137.356 -276.904 276.097 474.575 -143.66 -196.705 -105.561 -1249.42 PRESSAVG: 2004000 817.106 145.326 141.98 145.326 324.774 26.7036 136.131 48.2894 -1083 GPRESSAVG: 2004000 812.578 149.51 148.372 154.019 333.203 33.4036 125.733 40.8997 -1076.15 TIMING: 2004000 CPU: 46639.7, 0.0231397/step Wall: 46639.7, 0.0231397/step, 25.6851 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2004000 6300.1295 12324.3264 5054.9792 254.7202 -113432.4767 1129.8160 2.5778 0.0000 35358.1402 -53007.7875 309.7860 -88365.9277 -52818.8417 310.0932 -12156.9626 -17.8350 455089.5980 19.6271 23.2101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2004000 WRITING COORDINATES TO DCD FILE AT STEP 2004000 WRITING COORDINATES TO RESTART FILE AT STEP 2004000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2004000 FINISHED WRITING RESTART VELOCITIES SMD 2004100 -23.9381 -3.95682 -14.4013 0 0 -18.1797 PRESSURE: 2004100 -11221 321.038 -19.3028 321.038 -11990.6 145.076 -28.7611 171.107 -12742 GPRESSURE: 2004100 1025.49 -2.30491 60.8806 189.054 390.019 188.314 211.549 -10.1938 -678.296 PRESSAVG: 2004100 719.523 136.14 48.3312 136.14 332.152 -56.2696 38.5779 -28.9516 -1054.35 GPRESSAVG: 2004100 723.607 133.288 43.7663 133.825 330.886 -53.0978 54.5747 -26.3156 -1061.8 ENERGY: 2004100 6362.9728 12317.8875 5110.2901 244.4698 -113682.4833 1275.9914 3.2420 0.0000 35375.3874 -52992.2423 309.9371 -88367.6297 -52802.5855 309.2103 -11984.5204 245.7368 455347.5933 -0.8907 -2.4350 SMD 2004200 -23.549 -4.33669 -14.1027 0 0 -38.9987 PRESSURE: 2004200 -11824.1 9.06607 110.843 9.06607 -12050.2 207.162 111.841 218.945 -12593.9 GPRESSURE: 2004200 654.352 24.5015 194.767 -15.1881 347.848 123.381 300.725 141.917 -769.193 PRESSAVG: 2004200 807.476 85.0033 152.392 85.0033 302.938 131.688 149.199 149.673 -1074.72 GPRESSAVG: 2004200 808.747 84.5249 153.526 72.862 296.517 118.882 142.401 159.26 -1075.74 ENERGY: 2004200 6337.8379 12234.2575 5094.0404 250.3462 -113463.6357 1343.9570 2.2266 0.0000 35236.9091 -52964.0610 308.7239 -88200.9701 -52778.8080 309.3380 -12156.0515 77.6691 455710.1134 11.8987 9.8408 LDB: ============= START OF LOAD BALANCING ============== 46688.7 LDB: ============== END OF LOAD BALANCING =============== 46688.7 SMD 2004300 -23.0299 -3.77559 -14.2429 0 0 -29.3277 PRESSURE: 2004300 -11792.8 -69.6489 118.94 -69.6489 -11908.9 228.052 119.192 230.047 -13152.7 GPRESSURE: 2004300 593.52 37.5025 86.8026 -99.5592 236.171 -23.7029 51.82 103.531 -1160.9 PRESSAVG: 2004300 697.016 166.52 145.307 166.52 329.625 15.2443 148.909 24.9871 -1112.73 GPRESSAVG: 2004300 701.787 169.392 145.629 176.187 330.979 21.1186 147.2 18.3791 -1117.34 ENERGY: 2004300 6408.2710 12354.0909 5032.0152 252.0414 -113333.2812 1107.7759 0.5270 0.0000 35163.6939 -53014.8658 308.0824 -88178.5597 -52828.4756 309.3179 -12284.8023 -110.4031 456516.4365 -28.6972 -28.1921 LDB: ============= START OF LOAD BALANCING ============== 46691.1 LDB: TIME 46691.1 LOAD: AVG 1.53901 MAX 1.61724 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25373 LDB: TIME 46691.1 LOAD: AVG 1.53901 MAX 1.61579 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25373 LDB: ============== END OF LOAD BALANCING =============== 46691.1 SMD 2004400 -23.6801 -3.40279 -13.6045 0 0 -73.7496 PRESSURE: 2004400 -11790.3 86.826 218.031 86.826 -12026.1 721.383 205.946 736.931 -13219.2 GPRESSURE: 2004400 892.454 199.056 -65.6113 56.337 58.1316 187.146 122.657 309.883 -1011.21 PRESSAVG: 2004400 755.746 137.142 62.8386 137.142 453.457 110.059 54.3783 116.178 -1136.58 GPRESSAVG: 2004400 747.098 146.29 67.7199 131.453 452.704 118.847 56.8297 112.829 -1127.11 ENERGY: 2004400 6351.2593 12245.9192 5097.3582 233.1527 -113322.3209 993.0691 1.8319 0.0000 35357.4971 -53042.2333 309.7804 -88399.7304 -52855.7926 309.3797 -12345.2201 -20.2073 455804.3302 24.2085 24.2319 SMD 2004500 -23.7331 -3.35581 -13.4029 0 0 -87.8259 PRESSURE: 2004500 -10972.6 111.471 373.471 111.471 -11997 97.4435 378.206 109.129 -13285 GPRESSURE: 2004500 1310.67 103.414 151.243 -6.09013 228.116 -64.2332 259.593 -34.3113 -1091.35 PRESSAVG: 2004500 736.409 156.033 193.063 156.033 303.909 97.1518 189.946 107.945 -1126.86 GPRESSAVG: 2004500 732.942 151.451 191.262 158.331 299.713 93.7793 198.843 112.5 -1133.5 ENERGY: 2004500 6422.1408 12293.2222 4987.1686 239.2570 -113547.3652 1447.4856 1.1355 0.0000 35181.9538 -52975.0018 308.2424 -88156.9556 -52795.1427 310.1420 -12084.8994 149.1442 455836.4741 -28.8459 -33.6166 SMD 2004600 -23.3022 -3.5955 -13.5489 0 0 -77.754 PRESSURE: 2004600 -11007.9 -41.8864 -231.834 -41.8864 -11755.2 257.399 -217.946 265.979 -13074.8 GPRESSURE: 2004600 1061.57 -61.2858 -140.303 -172.781 456.271 45.2762 -29.9663 214.906 -1090.92 PRESSAVG: 2004600 888.812 171.676 159.929 171.676 258.096 98.4643 168.042 110.572 -1106.55 GPRESSAVG: 2004600 889.923 164.907 163.048 165.877 256.124 94.3221 156.698 107.67 -1095.07 ENERGY: 2004600 6358.1908 12196.8207 5016.0690 253.7483 -113594.3758 1362.3353 1.2938 0.0000 35318.7919 -53087.1261 309.4413 -88405.9179 -52898.3622 309.0977 -11945.9604 142.3061 455456.4802 13.4535 16.9931 SMD 2004700 -22.9428 -4.23917 -14.1499 0 0 -36.0638 PRESSURE: 2004700 -10917.7 -47.7782 80.385 -47.7782 -11277.7 -18.6647 99.7984 -4.08646 -13326 GPRESSURE: 2004700 1037.23 -12.4168 179.526 -68.4842 636.65 -209.933 164.873 115.176 -1253.7 PRESSAVG: 2004700 818.066 43.7616 63.2752 43.7616 314.131 15.8219 80.6843 30.5439 -1181.06 GPRESSAVG: 2004700 820.226 55.2088 56.0585 43.5643 321.698 21.8918 85.46 29.5977 -1187.76 ENERGY: 2004700 6431.1609 12325.8765 4994.4772 240.3170 -113732.5892 1475.2882 2.0728 0.0000 35263.9453 -52999.4512 308.9608 -88263.3965 -52813.0085 309.1811 -11840.4438 140.0602 455638.5398 -16.2884 -15.2774 SMD 2004800 -23.2013 -4.20519 -14.3947 0 0 -19.1257 PRESSURE: 2004800 -10980.6 -134.264 -43.6099 -134.264 -11747.6 -9.44752 -24.3197 16.7756 -13575.4 GPRESSURE: 2004800 1026.67 -107.77 211.96 -79.2759 335.775 -147.496 236.438 174.592 -1228.19 PRESSAVG: 2004800 915.712 39.8189 83.9675 39.8189 382.017 4.41196 105.244 25.3434 -1195.9 GPRESSAVG: 2004800 922.923 35.7943 95.2035 40.7011 377.735 6.33362 102.279 27.4459 -1192.58 ENERGY: 2004800 6379.6112 12190.5512 5010.3912 253.5476 -113772.2854 1446.1653 3.4319 0.0000 35525.3288 -52963.2581 311.2508 -88488.5869 -52780.2355 309.8215 -12101.2117 44.7523 455806.4854 33.9442 36.0249 SMD 2004900 -23.3389 -3.99645 -14.2549 0 0 -28.9095 PRESSURE: 2004900 -11449.4 403.067 2.76424 403.067 -12068.2 47.1307 21.3872 63.6927 -13415.4 GPRESSURE: 2004900 646.627 254.995 -139.75 226.703 354.342 189.414 -78.7351 125.214 -1581.23 PRESSAVG: 2004900 842.795 139.886 44.1804 139.886 532.412 89.3118 59.1086 110.507 -1317.05 GPRESSAVG: 2004900 845.972 133.639 35.2903 141.967 535.003 77.8791 68.6247 116.353 -1321.59 ENERGY: 2004900 6350.4532 12342.8771 4975.3836 248.7910 -113468.6471 1209.8655 1.9546 0.0000 35335.8888 -53003.4333 309.5911 -88339.3222 -52809.1280 310.6506 -12310.9961 -193.4204 455523.1670 19.3863 19.7952 SMD 2005000 -23.7601 -3.83669 -14.0463 0 0 -43.4742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2005000 -11257.1 347.477 458.241 347.477 -11921.1 -32.0719 467.706 -16.2882 -12928.2 GPRESSURE: 2005000 1274.7 187.134 291.835 158.597 737.888 47.2914 202.704 107.132 -568.845 PRESSAVG: 2005000 820.184 34.1182 197.281 34.1182 411.224 -3.40763 211.555 13.2787 -1180.59 GPRESSAVG: 2005000 813.201 42.7289 186.192 28.2572 411.75 6.51034 210.818 17.3033 -1180.08 TIMING: 2005000 CPU: 46663, 0.0232809/step Wall: 46663, 0.0232809/step, 25.8353 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2005000 6416.9721 12191.0744 5060.5821 236.5664 -113161.6499 996.9835 2.3788 0.0000 35189.2119 -53067.8809 308.3060 -88257.0927 -52877.8616 309.4853 -12035.4519 481.2470 455327.7463 16.9398 14.9551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2005000 WRITING COORDINATES TO DCD FILE AT STEP 2005000 WRITING COORDINATES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART VELOCITIES SMD 2005100 -23.9707 -3.40285 -13.7999 0 0 -60.6637 PRESSURE: 2005100 -11412.2 84.1687 264.293 84.1687 -11952.4 -182.313 281.682 -166.685 -13296.2 GPRESSURE: 2005100 713.215 -45.942 182.794 34.1312 352.38 79.0436 313.559 134.319 -1184.72 PRESSAVG: 2005100 770.194 135.594 72.7039 135.594 358.323 -19.9992 87.0272 -4.04985 -1210.42 GPRESSAVG: 2005100 767.182 126.304 78.4497 146.697 349.345 -20.3685 90.6641 -14.9769 -1208.64 ENERGY: 2005100 6389.5690 12233.4882 5084.9935 253.0955 -113245.5648 1093.2701 2.4086 0.0000 35101.1444 -53087.5954 307.5344 -88188.7399 -52908.8043 308.5225 -12220.2818 -39.7097 455724.0576 -27.3022 -30.7028 SMD 2005200 -23.5879 -2.97664 -14.245 0 0 -29.805 PRESSURE: 2005200 -11305.7 469.432 132.533 469.432 -12208.9 209.903 148.346 231.748 -13882.6 GPRESSURE: 2005200 795.907 245.066 111.191 405.286 103.15 6.03934 126.041 246.204 -1310.36 PRESSAVG: 2005200 845.479 73.3873 107.396 73.3873 405.768 151.058 128.235 172.463 -1165.31 GPRESSAVG: 2005200 840.389 69.9103 115.201 73.6427 410.578 143.077 122.512 175.223 -1158.59 ENERGY: 2005200 6433.1558 12269.5373 5016.3485 255.0021 -113439.4450 1075.9353 2.0195 0.0000 35230.8690 -53156.5774 308.6710 -88387.4464 -52974.0541 309.2421 -12465.7219 -137.1001 454961.3312 28.6469 30.7940 SMD 2005300 -23.3428 -3.36248 -14.8822 0 -0 14.3978 PRESSURE: 2005300 -11400.1 660.368 -360.78 660.368 -11992.4 347.056 -350.591 364.604 -13715.3 GPRESSURE: 2005300 588.953 524.394 -263.451 409.025 409.422 261.153 7.62584 256.742 -1216.7 PRESSAVG: 2005300 749.937 181.434 116.953 181.434 376.774 57.1266 128.634 76.9346 -1192.44 GPRESSAVG: 2005300 762.214 190.198 122.836 168.41 373.471 54.4972 121.204 76.564 -1201.94 ENERGY: 2005300 6377.2885 12158.8151 5028.7168 248.6054 -113641.3650 1331.3820 1.4856 0.0000 35304.8854 -53190.1860 309.3194 -88495.0715 -52995.2439 309.5794 -12369.2470 -72.7750 454140.6606 -21.9080 -22.0837 SMD 2005400 -22.8568 -3.60073 -15.1827 0 -0 35.2075 PRESSURE: 2005400 -10709.2 -96.2864 231.009 -96.2864 -11439.3 -319.321 234.21 -302.86 -13617.1 GPRESSURE: 2005400 1257.96 -121.026 41.3718 -350.061 546.454 -106.843 223.601 -231.759 -1144.92 PRESSAVG: 2005400 939.875 180.151 2.75115 180.151 423.283 121.124 9.86418 135.202 -1361.28 GPRESSAVG: 2005400 926.842 175.33 -6.76277 177.46 428.275 125.565 17.8698 129.206 -1360.31 ENERGY: 2005400 6389.9857 12138.2273 4962.8807 265.0237 -113688.2083 1280.6929 1.6434 0.0000 35393.8990 -53255.8556 310.0993 -88649.7547 -53071.3331 310.1148 -11921.8707 219.8333 454350.4141 0.6254 -1.7305 SMD 2005500 -22.7684 -3.58612 -15.4694 0 -0 55.0569 PRESSURE: 2005500 -10741.1 -82.7188 74.2731 -82.7188 -10807.5 -42.0756 75.7315 -23.8861 -12148.8 GPRESSURE: 2005500 1467.94 -105.952 78.7349 -43.0085 995.606 -18.8739 -1.39455 83.5693 -172.967 PRESSAVG: 2005500 803.582 183.938 117.622 183.938 369.824 0.118396 126.507 16.3802 -1235.73 GPRESSAVG: 2005500 818.285 185.911 117.792 192.213 374.8 0.0326715 123.413 20.8324 -1236.91 ENERGY: 2005500 6340.2822 12185.7522 5015.7547 283.1562 -113650.0215 1433.4738 1.9029 0.0000 35109.9261 -53279.7734 307.6113 -88389.6995 -53095.2976 308.4375 -11232.4773 763.5265 455102.7920 -20.7755 -14.6087 SMD 2005600 -22.4373 -3.67653 -15.42 0 -0 51.5565 PRESSURE: 2005600 -11901.6 225.291 350.989 225.291 -12392.9 -166.672 350.822 -148.179 -13426.8 GPRESSURE: 2005600 315.879 17.1461 277.896 65.8418 -95.7712 -137.958 293.574 -129.237 -1570.09 PRESSAVG: 2005600 830.766 128.242 88.6561 128.242 288.44 -133.464 88.7074 -117.442 -1041.93 GPRESSAVG: 2005600 831.582 141.644 94.1572 122.517 287.945 -140.161 93.9012 -106.981 -1041.29 ENERGY: 2005600 6258.7248 12238.3503 4972.8464 259.3050 -113131.3198 821.8628 2.7502 0.0000 35274.4903 -53302.9901 309.0531 -88577.4804 -53111.9168 308.8321 -12573.7858 -449.9938 456352.5228 25.7585 26.0800 SMD 2005700 -22.5968 -3.33067 -15.3029 0 -0 43.3483 PRESSURE: 2005700 -11451 438.49 427.142 438.49 -11969 324.749 423.427 342.681 -13120.6 GPRESSURE: 2005700 1188.76 389.668 532.506 361.78 557.955 209.789 288.264 77.0574 -945.3 PRESSAVG: 2005700 734.96 162.436 149.33 162.436 361.626 0.18573 147.076 17.5903 -1076.3 GPRESSAVG: 2005700 735.925 160.449 142.536 166.748 359.062 1.39629 143.617 7.03316 -1078.04 ENERGY: 2005700 6375.0562 12222.0189 4932.6339 246.2845 -113372.0252 1227.1134 3.0523 0.0000 35150.6490 -53215.2170 307.9681 -88365.8660 -53032.7465 308.6631 -12180.2010 267.1382 456123.6680 6.7619 5.6497 SMD 2005800 -23.0103 -3.03419 -14.6031 0 0 -5.34475 PRESSURE: 2005800 -12124.3 153.995 153.951 153.995 -11731.1 -105.333 146.873 -87.0158 -12803.7 GPRESSURE: 2005800 470.375 192.071 146.275 222.247 730.182 -84.9674 173.748 -46.7433 -604.372 PRESSAVG: 2005800 588.788 95.8447 135.318 95.8447 515.55 -6.74999 132.405 10.1137 -1100.67 GPRESSAVG: 2005800 592.629 82.891 140.932 96.2379 515.898 -6.22917 132.756 13.0911 -1103.1 ENERGY: 2005800 6341.3264 12239.0305 4958.8968 233.9377 -113512.5495 1393.0083 2.6303 0.0000 35076.3451 -53267.3744 307.3171 -88343.7195 -53087.2991 308.3177 -12219.7133 198.7282 455733.6199 1.2219 1.8106 SMD 2005900 -23.5083 -2.72168 -13.8313 0 0 -59.0342 PRESSURE: 2005900 -12029.4 -0.0890466 531.529 -0.0890467 -11675.5 -170.182 517.555 -154.188 -13291.7 GPRESSURE: 2005900 583.729 135.89 338.48 100.141 490.966 -100.24 213.507 83.761 -1272.71 PRESSAVG: 2005900 593.284 19.5609 143.525 19.5609 416.269 -176.577 133.794 -158.621 -1085.94 GPRESSAVG: 2005900 578.093 9.66738 136.311 23.7236 415.829 -163.98 124.019 -166.052 -1084.19 ENERGY: 2005900 6289.3228 12260.9865 5018.6238 243.5084 -113644.9186 1372.5968 2.1862 0.0000 35179.4513 -53278.2429 308.2205 -88457.6941 -53092.8143 307.8929 -12332.1869 -66.0061 457642.5072 -25.4622 -30.0886 SMD 2006000 -23.7688 -2.6686 -13.7033 0 0 -67.9964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2006000 -11481.3 -67.8221 165.583 -67.8221 -11497.5 17.1989 164.197 41.6875 -12918 GPRESSURE: 2006000 681.505 -120.137 -57.79 154.901 714.36 34.7763 147.581 141.231 -795.165 PRESSAVG: 2006000 625.052 77.5036 176.264 77.5036 403.694 -40.2496 167.217 -18.096 -1030.13 GPRESSAVG: 2006000 626.372 91.3731 179.912 72.584 403.492 -46.4133 176.79 -15.1924 -1026.05 TIMING: 2006000 CPU: 46686.1, 0.0231127/step Wall: 46686.1, 0.0231127/step, 25.6422 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2006000 6335.3197 12258.8576 5008.5581 249.6524 -113639.0190 1403.4073 2.1003 0.0000 35126.0052 -53255.1185 307.7522 -88381.1238 -53073.8971 308.2465 -11965.5701 200.2336 457326.2250 -0.4620 1.2728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2006000 WRITING COORDINATES TO DCD FILE AT STEP 2006000 WRITING COORDINATES TO RESTART FILE AT STEP 2006000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2006000 FINISHED WRITING RESTART VELOCITIES SMD 2006100 -23.9504 -3.06401 -13.5187 0 0 -80.8957 PRESSURE: 2006100 -12127.7 -75.3018 260.957 -75.3018 -11852.4 206.527 261.639 232.472 -13776.3 GPRESSURE: 2006100 -130.849 -249.668 186.762 -92.0032 122.501 225.584 172.281 343.41 -1791.39 PRESSAVG: 2006100 642.148 19.8254 158.922 19.8254 512.807 128.749 158.139 153.458 -1252.22 GPRESSAVG: 2006100 633.651 13.3633 157.716 19.2897 521.49 121.417 161.657 153.688 -1257.88 ENERGY: 2006100 6450.2289 12147.9216 4975.0855 245.7682 -113591.4097 1261.5542 2.7589 0.0000 35288.4518 -53219.6406 309.1755 -88508.0924 -53035.9440 308.3197 -12585.4602 -599.9140 457647.2935 -32.4203 -34.2472 SMD 2006200 -23.8474 -3.4866 -14.0287 0 0 -45.5269 PRESSURE: 2006200 -11471.1 121.024 493.719 121.024 -11642.5 -43.7187 492.614 -21.0363 -12806.3 GPRESSURE: 2006200 861.615 38.9265 255.234 28.5967 541.859 -64.5586 267.086 -18.0505 -1005.48 PRESSAVG: 2006200 793.76 27.5331 69.988 27.5331 445.813 60.0171 68.8375 82.3266 -1211.69 GPRESSAVG: 2006200 803.369 25.6631 71.0717 26.8145 441.39 64.5447 77.7179 76.7838 -1218.28 ENERGY: 2006200 6416.4652 12259.4117 5099.4363 236.6427 -113503.8383 1323.5882 1.7083 0.0000 34996.7896 -53169.7964 306.6201 -88166.5860 -52987.9231 308.1154 -11973.3191 132.6661 456118.3192 9.2956 8.8268 SMD 2006300 -23.8267 -3.24861 -14.0557 0 0 -43.7263 PRESSURE: 2006300 -11311.3 -73.9064 210.051 -73.9064 -11647.2 -168.672 214.53 -145.683 -12961.1 GPRESSURE: 2006300 940.149 189.12 36.6608 27.2208 688.646 -8.61651 179.246 -41.1361 -898.557 PRESSAVG: 2006300 602.379 22.9006 144.525 22.9006 445.584 -39.8596 143.52 -16.1965 -1096.08 GPRESSAVG: 2006300 610.577 25.0092 146.635 21.5171 448.345 -39.1948 134.805 -7.5591 -1088.3 ENERGY: 2006300 6349.5233 12227.3539 5054.8588 258.0883 -113769.0229 1450.3032 3.0156 0.0000 35299.2916 -53126.5882 309.2704 -88425.8798 -52938.3356 308.4441 -11973.2081 243.4127 455565.5644 -16.0384 -9.7936 SMD 2006400 -23.7624 -3.01826 -14.0194 0 0 -46.315 PRESSURE: 2006400 -11304.1 119.423 287.143 119.423 -12013.8 118.159 302.509 143.887 -13420 GPRESSURE: 2006400 795.41 -11.7545 400.545 68.8645 518.19 152.008 203.413 118.923 -1285.92 PRESSAVG: 2006400 774.23 -42.5046 206.467 -42.5046 393.452 -11.4798 214.371 12.3788 -1165.88 GPRESSAVG: 2006400 768.996 -32.5287 202.078 -38.5408 385.985 -4.62286 216.18 14.2655 -1167.06 ENERGY: 2006400 6387.4000 12216.8051 5019.3340 249.7606 -113729.6274 1403.8985 4.1237 0.0000 35206.4975 -53241.8081 308.4574 -88448.3056 -53052.8072 308.9378 -12245.9635 9.2283 456134.7337 0.6000 -4.0251 SMD 2006500 -23.67 -3.20123 -13.965 0 0 -50.1643 PRESSURE: 2006500 -11357.2 477.379 170.514 477.379 -12179.9 -247.08 185.817 -228.985 -13215.3 GPRESSURE: 2006500 914.328 402.209 137.266 237.907 548.241 -282.262 101.832 29.1396 -942.339 PRESSAVG: 2006500 796.598 9.19229 71.8212 9.19229 346.491 82.8187 85.5792 103.946 -986.954 GPRESSAVG: 2006500 795.494 14.8031 76.0752 5.54872 348.328 62.5859 68.601 97.1725 -986.449 ENERGY: 2006500 6374.0576 12346.4054 5033.6828 261.8264 -113736.0629 1377.8682 2.7431 0.0000 35169.7998 -53169.6796 308.1359 -88339.4794 -52986.3278 309.2680 -12250.8083 173.4097 455722.2319 52.0452 52.4576 SMD 2006600 -23.7507 -3.38393 -14.2649 0 0 -29.3973 PRESSURE: 2006600 -12081.1 267.295 -27.7543 267.295 -12716.2 -72.7897 -11.933 -58.1957 -13782.4 GPRESSURE: 2006600 102.901 113.065 -113.858 216.688 -392.491 -199.547 76.2495 -31.6673 -1617.95 PRESSAVG: 2006600 780.602 27.8232 112.446 27.8232 358.247 108.333 125.736 125.757 -1138.38 GPRESSAVG: 2006600 777.818 19.7366 102.316 35.2727 351.883 120.033 137.482 123.356 -1131.87 ENERGY: 2006600 6398.9068 12161.1859 5035.2179 266.2031 -113738.3160 1225.8098 2.7010 0.0000 35408.3571 -53239.9344 310.2260 -88648.2915 -53053.9263 309.6753 -12859.9026 -635.8465 455106.5941 0.1550 -0.7238 SMD 2006700 -23.5638 -3.0208 -14.5875 0 0 -7.05145 PRESSURE: 2006700 -10762.3 -310.617 -54.4226 -310.617 -11489.2 371.391 -40.2322 384.383 -12765.6 GPRESSURE: 2006700 1405.88 -218.256 3.70529 -4.10401 692.777 211.812 -4.85065 374.951 -817.929 PRESSAVG: 2006700 812.564 36.6766 61.3676 36.6766 364.38 114.641 74.1608 130.979 -1167.99 GPRESSAVG: 2006700 818.184 31.1805 65.2199 38.217 359.301 117.165 74.1578 127.882 -1172.81 ENERGY: 2006700 6282.8257 12354.7799 5049.9688 232.9311 -113764.4217 1466.1260 2.7608 0.0000 35194.1260 -53180.9034 308.3490 -88375.0294 -52992.4348 309.5118 -11672.3760 426.9108 454690.1556 2.9840 1.5577 SMD 2006800 -23.2534 -2.54294 -15.0672 0 -0 26.2077 PRESSURE: 2006800 -11925.7 -334.776 -18.0379 -334.776 -11901.5 115.187 -9.45697 122.952 -13271.9 GPRESSURE: 2006800 264.655 -35.4845 -29.6397 -52.884 45.5425 19.4647 -99.2937 104.913 -1362.43 PRESSAVG: 2006800 789.359 -30.2598 97.8769 -30.2598 325.177 117.342 108.723 125.041 -1113.46 GPRESSAVG: 2006800 791.208 -26.1525 103.769 -35.2969 343.315 101.317 104.888 139.636 -1123.16 ENERGY: 2006800 6407.3537 12224.8715 4959.6757 236.3707 -113339.8027 1028.5054 2.1255 0.0000 35311.4810 -53169.4193 309.3772 -88480.9003 -52978.1921 308.8514 -12366.3747 -350.7436 455753.5229 0.3578 3.7887 SMD 2006900 -23.0691 -2.71648 -14.5049 0 0 -12.932 PRESSURE: 2006900 -11199.4 -82.5436 67.4351 -82.5436 -11699.3 21.4409 74.6492 21.0806 -13419 GPRESSURE: 2006900 912.786 29.1406 -92.9009 129.333 574.314 -169.315 194.369 65.6133 -1371.15 PRESSAVG: 2006900 659.405 76.5803 237.761 76.5803 458.796 77.7547 244.318 86.054 -1153.86 GPRESSAVG: 2006900 656.246 73.2713 232.637 85.0862 447.995 80.8824 240.4 83.788 -1144.05 ENERGY: 2006900 6431.2169 12295.0762 4962.1306 247.4603 -113500.3640 1247.1047 1.8686 0.0000 35258.0795 -53057.4272 308.9094 -88315.5067 -52872.9126 309.3936 -12105.8897 38.6487 456155.5627 -11.8848 -13.2693 SMD 2007000 -23.243 -2.81966 -13.7006 0 0 -68.8784 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2007000 -11180.1 43.0916 212.867 43.0916 -11580.8 -250.936 207.555 -246.533 -12533.2 GPRESSURE: 2007000 974.204 26.5672 156.414 -0.593452 786.365 -258.768 37.102 -229.177 -751.865 PRESSAVG: 2007000 756.069 90.7135 27.8457 90.7135 489.129 -47.8012 29.447 -43.2871 -1219.24 GPRESSAVG: 2007000 749.727 95.727 42.8502 79.3418 496.1 -42.0653 34.0798 -43.2265 -1221.74 TIMING: 2007000 CPU: 46709.4, 0.0232871/step Wall: 46709.4, 0.0232871/step, 25.8293 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2007000 6365.6699 12245.5009 4998.9083 246.7553 -113590.9185 1390.8370 2.1938 0.0000 35297.2020 -53043.8513 309.2521 -88341.0533 -52859.2954 309.2081 -11764.7205 336.2346 454988.8439 8.6532 8.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2007000 WRITING COORDINATES TO DCD FILE AT STEP 2007000 WRITING COORDINATES TO RESTART FILE AT STEP 2007000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2007000 FINISHED WRITING RESTART VELOCITIES SMD 2007100 -23.4924 -3.12115 -13.5704 0 0 -77.9989 PRESSURE: 2007100 -11663.3 100.604 344.608 100.604 -11495.4 151.791 340.24 161.051 -13131.1 GPRESSURE: 2007100 554.322 308.666 213.495 123.032 844.594 -116.253 281.238 -112.096 -1319.27 PRESSAVG: 2007100 608.778 60.6706 137.756 60.6706 437.269 33.0535 135.888 39.0513 -1075.73 GPRESSAVG: 2007100 610.981 57.1239 129.562 62.3918 437.559 36.2118 137.132 22.2626 -1067.41 ENERGY: 2007100 6336.1256 12347.0729 5030.7271 227.4075 -113688.8424 1336.9625 1.9234 0.0000 35421.4459 -52987.1775 310.3407 -88408.6234 -52798.5155 309.5085 -12096.6305 26.5487 455445.2063 -9.8948 -6.2912 SMD 2007200 -23.8412 -3.86665 -13.921 0 0 -53.7071 PRESSURE: 2007200 -11374.4 143.776 -135.416 143.776 -11741.6 554.79 -144.95 564.488 -12993.1 GPRESSURE: 2007200 847.918 218.081 -115.469 96.5636 404.806 324.841 6.53115 158.446 -1376.2 PRESSAVG: 2007200 670.648 116.187 107.769 116.187 490.896 -7.51962 100.041 4.26295 -1261.01 GPRESSAVG: 2007200 682.11 114.494 104.471 115.016 484.447 -9.7909 104.527 14.1472 -1264.48 ENERGY: 2007200 6423.2543 12253.2214 5026.7164 227.2465 -113494.2654 1322.9046 2.6627 0.0000 35217.0421 -53021.2174 308.5498 -88238.2595 -52837.6854 309.9868 -12036.3956 -41.1590 455464.8675 -33.1536 -32.6422 SMD 2007300 -23.7608 -3.87736 -14.1159 0 0 -40.2354 PRESSURE: 2007300 -12010.4 51.4868 151.009 51.4868 -12228.5 215.536 149.114 227.959 -14099.8 GPRESSURE: 2007300 393.41 148.886 184.323 79.1703 -22.3185 131.045 12.1075 300.878 -1868.89 PRESSAVG: 2007300 750.656 1.87802 119.341 1.87802 521.453 120.262 111.3 131.805 -1221.98 GPRESSAVG: 2007300 742.074 2.66401 128.936 15.3685 526.227 126.908 114.923 134.623 -1214.63 ENERGY: 2007300 6367.7848 12388.1842 5046.6781 245.4299 -113239.5807 1040.9583 2.3291 0.0000 35255.4874 -52892.7289 308.8867 -88148.2163 -52705.9148 309.5815 -12779.5538 -499.2659 456408.1862 16.7092 17.8910 SMD 2007400 -23.8045 -3.5966 -13.9708 0 0 -50.3843 PRESSURE: 2007400 -10991.2 1.86053 241.169 1.86053 -11472.3 201.544 243.466 213.865 -12855.7 GPRESSURE: 2007400 1381.01 212.189 -19.1661 366.901 862.31 263.716 96.6573 44.0168 -753.916 PRESSAVG: 2007400 686.586 56.5185 187.83 56.5185 402.253 69.6963 190.086 84.2316 -1189.26 GPRESSAVG: 2007400 680.845 48.675 176.945 51.4353 407.14 71.5223 179.013 81.8379 -1197.36 ENERGY: 2007400 6357.7766 12327.0175 5069.7139 243.7398 -113640.4906 1566.9989 1.5862 0.0000 35225.7537 -52847.9039 308.6261 -88073.6576 -52660.4455 309.2711 -11773.0644 496.4668 455604.4551 -33.4752 -36.4592 SMD 2007500 -23.8076 -3.67328 -14.0583 0 0 -44.3746 PRESSURE: 2007500 -11644.4 287.416 -74.2889 287.416 -11398.8 380.6 -72.1355 390.633 -13825.7 GPRESSURE: 2007500 523.505 101.483 88.8926 106.771 803.531 298.467 135.819 354.279 -1345.86 PRESSAVG: 2007500 703.195 -2.91242 94.082 -2.91242 515.175 95.4621 96.8176 105.416 -1168.5 GPRESSAVG: 2007500 708.729 7.74534 95.7617 -10.4845 506.149 97.5687 103.28 99.7544 -1165.6 ENERGY: 2007500 6403.6925 12345.9273 5085.4828 243.8931 -113489.3971 1256.0632 2.0894 0.0000 35194.2009 -52958.0479 308.3497 -88152.2488 -52773.8960 309.5087 -12289.6692 -6.2745 456490.4146 16.6237 16.4258 SMD 2007600 -23.9719 -3.73674 -14.5397 0 0 -10.9968 PRESSURE: 2007600 -12096.6 37.4561 158.695 37.4561 -12270 -9.1737 174.741 -10.9958 -14119.6 GPRESSURE: 2007600 487.915 -174.392 78.2102 -208.235 203.145 -34.3136 33.5887 -7.20735 -1538.32 PRESSAVG: 2007600 630.099 45.7495 -34.5241 45.7495 477.891 110.482 -25.5169 113.22 -1213.38 GPRESSAVG: 2007600 632.555 40.888 -18.362 44.4531 483.622 105.52 -31.4349 124.767 -1219.21 ENERGY: 2007600 6493.9148 12220.6896 5025.4759 254.3519 -113618.4082 1280.5449 2.3006 0.0000 35349.0191 -52992.1114 309.7061 -88341.1306 -52803.2465 309.5147 -12828.7394 -282.4216 455863.3620 -35.1301 -34.3429 SMD 2007700 -24.2641 -3.68661 -14.9996 0 -0 20.8833 PRESSURE: 2007700 -10798.6 246.064 -113.807 246.064 -11910.2 255.549 -103.006 250.921 -13724 GPRESSURE: 2007700 986.501 86.7636 -37.2098 212.391 760.593 190.214 175.107 69.7641 -1035.88 PRESSAVG: 2007700 802.929 104.126 95.2959 104.126 491.995 43.0534 110.84 41.0491 -1212.04 GPRESSAVG: 2007700 796.296 109.742 79.8402 105.367 486.563 45.4806 121.373 30.6995 -1207.52 ENERGY: 2007700 6486.1109 12157.6321 5041.8141 243.1195 -113443.4614 1190.6493 1.1734 0.0000 35360.5924 -52962.3696 309.8075 -88322.9620 -52775.6532 309.5804 -12144.2608 237.0715 454980.2426 27.6281 25.1120 SMD 2007800 -23.5653 -3.68216 -15.2668 0 -0 39.3835 PRESSURE: 2007800 -10941 -57.3902 -19.61 -57.3902 -11692.1 161.559 -8.81277 159.77 -13149.5 GPRESSURE: 2007800 945.754 3.34937 30.9289 -69.0148 417.943 9.89557 -5.33539 -16.9658 -975.397 PRESSAVG: 2007800 866.099 92.9778 46.5175 92.9778 323.905 25.3048 56.931 21.0831 -1234.77 GPRESSAVG: 2007800 860.825 94.369 52.1121 99.0001 320.407 18.3931 55.3735 30.4566 -1235.25 ENERGY: 2007800 6372.6277 12255.7033 5019.2069 262.8878 -113579.0868 1381.1078 1.0312 0.0000 35446.3197 -52840.2024 310.5586 -88286.5221 -52656.9953 309.4472 -11927.5355 129.4336 454600.0265 -14.9223 -18.0074 SMD 2007900 -22.9113 -3.5687 -15.0285 0 -0 22.756 PRESSURE: 2007900 -11758 -61.2191 60.7629 -61.2191 -12083.6 -166.908 81.9713 -166.949 -14020.4 GPRESSURE: 2007900 169.475 -105.085 103.003 -26.9452 -1.08295 -4.54767 26.1249 -129.975 -1786.67 PRESSAVG: 2007900 698.734 98.2604 -12.628 98.2604 523.545 125.245 5.72457 124.116 -1263.97 GPRESSAVG: 2007900 720.115 99.9834 -20.9213 87.7003 521.508 132.101 1.78247 113.344 -1269.82 ENERGY: 2007900 6366.6007 12410.0265 4985.6177 238.7830 -113253.3354 1029.4115 1.3765 0.0000 35411.3611 -52810.1585 310.2523 -88221.5196 -52625.4091 310.3250 -12620.6564 -539.4266 455848.1879 -13.8971 -9.4009 SMD 2008000 -22.7376 -2.97331 -14.8114 0 -0 7.60405 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2008000 -11417.3 137.333 180.074 137.333 -11694.7 262.071 192.632 262.236 -12860 GPRESSURE: 2008000 852.879 -66.4811 55.9919 207.535 627.26 136.114 395.211 68.3766 -741.22 PRESSAVG: 2008000 695.938 74.9614 107.553 74.9614 438.481 41.2652 125.53 39.5804 -1135.69 GPRESSAVG: 2008000 689.687 65.1466 115.147 89.457 443.919 38.9126 125.888 43.7467 -1129.45 TIMING: 2008000 CPU: 46732.5, 0.0231748/step Wall: 46732.5, 0.0231748/step, 25.6983 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2008000 6402.0800 12250.1261 5024.7898 251.0487 -113522.2771 1248.1547 1.4263 0.0000 35485.0172 -52859.6343 310.8977 -88344.6515 -52669.1546 309.9569 -11990.6284 246.3061 454444.9931 -0.4251 1.3852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2008000 WRITING COORDINATES TO DCD FILE AT STEP 2008000 WRITING COORDINATES TO RESTART FILE AT STEP 2008000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2008000 FINISHED WRITING RESTART VELOCITIES SMD 2008100 -23.2518 -3.00098 -13.7612 0 0 -65.4319 PRESSURE: 2008100 -11993.2 242.083 -42.4089 242.083 -12108.8 52.7492 -31.6919 61.1766 -13456.6 GPRESSURE: 2008100 445.106 -12.171 -127.955 77.5988 29.0731 170.069 35.017 52.6826 -1325.1 PRESSAVG: 2008100 768.213 73.0668 69.5926 73.0668 364.092 61.8096 77.9486 65.4898 -1161.7 GPRESSAVG: 2008100 766.337 80.286 74.2378 64.5775 371.871 68.658 73.5615 66.5284 -1168 ENERGY: 2008100 6409.6133 12373.5020 4978.9790 225.7194 -113160.7230 1184.8230 0.8587 0.0000 35293.0288 -52694.1987 309.2156 -87987.2276 -52511.4742 310.4856 -12519.5032 -283.6418 455328.4141 -9.8000 -9.9290 SMD 2008200 -23.9055 -3.47512 -13.9803 0 0 -50.2823 PRESSURE: 2008200 -12050.5 -259.721 337.474 -259.721 -11675.1 329.812 340.29 332.804 -12963.1 GPRESSURE: 2008200 831.049 -99.9948 261.699 -100.176 763.316 246.226 124.473 274.683 -798.57 PRESSAVG: 2008200 672.812 42.6757 135.226 42.6757 458.353 163.982 142.981 172.15 -1079.75 GPRESSAVG: 2008200 669.743 40.8881 133.245 44.2352 449.34 153.122 145.919 167.422 -1068.33 ENERGY: 2008200 6489.8566 12285.9008 5020.1237 252.6394 -113527.8267 1384.2572 0.6916 0.0000 35440.5870 -52653.7703 310.5084 -88094.3573 -52467.4885 310.6510 -12229.5874 265.2650 454581.1979 17.1385 16.9193 LDB: ============= START OF LOAD BALANCING ============== 46781.6 LDB: ============== END OF LOAD BALANCING =============== 46781.6 SMD 2008300 -24.0124 -3.09159 -14.1557 0 0 -38.1662 PRESSURE: 2008300 -11603.6 -8.25302 234.835 -8.25302 -11848.6 50.3785 239.035 57.8526 -13470.8 GPRESSURE: 2008300 737.632 6.72841 200.745 56.3098 519.264 155.053 221.958 222.323 -1227.79 PRESSAVG: 2008300 750.111 -58.5764 173.81 -58.5764 431.52 131.1 178.908 134.079 -1168 GPRESSAVG: 2008300 749.163 -60.5252 170.205 -45.9794 433.601 135.508 173.169 138.316 -1170.7 ENERGY: 2008300 6310.4615 12380.3501 5063.0388 240.6511 -113510.6499 1315.2937 1.4959 0.0000 35518.7675 -52680.5915 311.1934 -88199.3590 -52486.0820 310.7007 -12307.7007 9.7024 455677.2365 4.5434 4.0230 LDB: ============= START OF LOAD BALANCING ============== 46783.9 LDB: TIME 46783.9 LOAD: AVG 1.54155 MAX 1.59109 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25835 LDB: TIME 46783.9 LOAD: AVG 1.54155 MAX 1.59109 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25835 LDB: ============== END OF LOAD BALANCING =============== 46783.9 SMD 2008400 -23.881 -3.03031 -13.9223 0 0 -54.4511 PRESSURE: 2008400 -11244.4 30.3785 -147.67 30.3785 -11679.4 -11.7344 -153.767 -16.0196 -13117.1 GPRESSURE: 2008400 965.063 -94.7434 14.8699 16.0236 744.366 36.3267 76.6381 247.104 -913.471 PRESSAVG: 2008400 642.398 14.0106 118.686 14.0106 430.632 -3.26377 117.278 -1.37169 -1079.51 GPRESSAVG: 2008400 634.826 18.328 121.802 -7.65887 436.768 -6.94162 131.987 5.06406 -1084.89 ENERGY: 2008400 6421.6958 12303.2781 5028.7556 244.8201 -113431.0577 1277.3103 1.8462 0.0000 35422.3028 -52731.0488 310.3482 -88153.3515 -52547.1428 310.4427 -12013.6533 265.3194 455324.9787 -2.1598 -4.4308 SMD 2008500 -23.6485 -2.72722 -13.7322 0 0 -67.727 PRESSURE: 2008500 -11338.5 67.7244 -200.914 67.7244 -11589.4 -312.552 -216.343 -305.046 -12604.9 GPRESSURE: 2008500 909.836 11.9327 -39.2637 188.965 738.705 -294.344 11.7265 57.276 -487.246 PRESSAVG: 2008500 584.342 35.7532 70.0374 35.7532 469.602 -58.7868 60.2313 -56.9491 -1090.42 GPRESSAVG: 2008500 590.101 30.6795 74.5508 49.9959 461.785 -49.7391 58.2166 -59.9917 -1088.92 ENERGY: 2008500 6431.2520 12302.4026 5050.1382 267.2550 -113379.1816 1327.9182 2.3615 0.0000 35212.7066 -52785.1476 308.5118 -87997.8542 -52602.4123 310.0202 -11844.2486 387.0987 455874.9181 -12.1595 -12.3452 SMD 2008600 -23.0078 -2.5197 -14.3203 0 0 -26.9402 PRESSURE: 2008600 -12121.6 -58.3392 -171.4 -58.3392 -12247.2 -300.964 -191.181 -296.511 -13457.5 GPRESSURE: 2008600 246.548 33.5138 -103.087 -78.5252 101.919 -26.8233 -98.1776 81.9695 -1554.38 PRESSAVG: 2008600 632.668 -12.9377 103.795 -12.9377 414.683 -47.028 89.2025 -41.9604 -1052.3 GPRESSAVG: 2008600 637.765 -9.05165 99.8899 -17.1606 415.93 -57.4549 91.0483 -39.8155 -1052.08 ENERGY: 2008600 6487.3949 12241.4956 4969.5097 245.1736 -113246.6688 1005.6843 2.2164 0.0000 35499.7696 -52795.4246 311.0269 -88295.1942 -52608.4905 310.5563 -12608.7457 -401.9712 456859.0299 -1.6492 0.5369 SMD 2008700 -22.601 -2.68597 -14.6191 0 0 -6.24441 PRESSURE: 2008700 -11365.3 -35.4941 71.0898 -35.4941 -11905.7 -151.944 52.4638 -144.443 -13770.7 GPRESSURE: 2008700 768.335 5.89715 -75.5941 -111.615 448.189 -35.5761 151.997 178.684 -1260.02 PRESSAVG: 2008700 659.031 -29.535 28.122 -29.535 317.816 40.3235 8.9262 48.9286 -984.527 GPRESSAVG: 2008700 650.467 -30.5709 32.3533 -29.5891 317.171 52.6331 -1.15477 50.9374 -984.488 ENERGY: 2008700 6438.0334 12376.4232 4989.1360 243.5276 -113303.9632 1144.4065 1.9902 0.0000 35355.8307 -52754.6156 309.7658 -88110.4463 -52564.5774 310.3347 -12347.2106 -14.4983 456341.3053 -2.5600 -5.6167 SMD 2008800 -23.1286 -3.55867 -13.8577 0 0 -59.2195 PRESSURE: 2008800 -11141.9 229.009 91.4602 229.009 -11879.9 348.59 77.5503 345.776 -13531.4 GPRESSURE: 2008800 874.494 142.654 -13.618 19.6018 418.167 48.2878 135.769 161.048 -1308.55 PRESSAVG: 2008800 619.258 43.9503 43.5606 43.9503 424.929 11.1138 29.653 13.701 -1105.97 GPRESSAVG: 2008800 619.207 44.2568 32.2933 48.0427 418.568 2.23449 28.3662 11.5677 -1105.16 ENERGY: 2008800 6410.9745 12394.1854 4985.3537 238.5796 -113476.8797 1406.7489 1.6039 0.0000 35336.7327 -52702.7010 309.5985 -88039.4337 -52518.0375 310.4046 -12184.3945 -5.2956 455999.7339 -20.5929 -22.4617 SMD 2008900 -23.9512 -3.91006 -13.3181 0 0 -96.7764 PRESSURE: 2008900 -10747.1 -141.548 -39.2939 -141.548 -11650.4 210.538 -43.4412 200.037 -13061 GPRESSURE: 2008900 1343.8 9.67671 -281.727 13.8128 852.229 -56.8457 -117.002 -5.89423 -818.263 PRESSAVG: 2008900 735.725 19.6385 -29.3175 19.6385 350.224 47.0179 -36.5423 38.5934 -1093.39 GPRESSAVG: 2008900 739.521 28.3372 -30.6286 7.92592 354.415 36.6544 -32.5633 30.288 -1093.13 ENERGY: 2008900 6460.3575 12336.6486 4968.7541 240.7661 -113386.3654 1320.4249 0.8291 0.0000 35383.7285 -52674.8566 310.0102 -88058.5851 -52488.1509 310.8954 -11819.5027 459.2542 455450.7681 -2.4820 0.2673 SMD 2009000 -24.506 -3.83231 -13.5263 0 0 -82.384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2009000 -11645.2 531.532 189.108 531.532 -11939.3 114.148 192.161 104.19 -13027.4 GPRESSURE: 2009000 431.104 332.207 106.982 423.778 285.612 -64.0955 70.4151 -84.3934 -1123.59 PRESSAVG: 2009000 872.063 28.9401 62.8094 28.9401 321.579 4.16287 63.0877 -7.43329 -1238.63 GPRESSAVG: 2009000 871.722 28.5049 56.268 38.0353 327.464 23.2963 71.2904 -6.91772 -1239.99 TIMING: 2009000 CPU: 46755.8, 0.0232302/step Wall: 46755.8, 0.0232302/step, 25.7533 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2009000 6477.2375 12229.5103 5061.1316 244.4320 -112865.6450 896.4326 1.4117 0.0000 35320.8884 -52634.6010 309.4597 -87955.4894 -52446.9890 310.1207 -12203.9718 -135.6240 455548.8641 -14.9949 -13.6026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2009000 WRITING COORDINATES TO DCD FILE AT STEP 2009000 WRITING COORDINATES TO RESTART FILE AT STEP 2009000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2009000 FINISHED WRITING RESTART VELOCITIES SMD 2009100 -23.6659 -4.0112 -13.873 0 0 -58.3622 PRESSURE: 2009100 -11840.6 83.9915 104.424 83.9915 -11900 13.0254 116.525 5.28687 -13120.4 GPRESSURE: 2009100 410.494 -45.1236 -53.2095 -153.318 231.639 -3.02205 134.153 7.13529 -1412.44 PRESSAVG: 2009100 672.385 141.698 68.7867 141.698 433.818 91.2672 74.8982 85.5157 -1060.34 GPRESSAVG: 2009100 670.029 129.949 84.4288 137.842 429.312 90.9852 70.0199 76.3477 -1059.21 ENERGY: 2009100 6527.8767 12261.5837 4997.4149 274.5446 -113114.8744 1117.4166 1.2806 0.0000 35400.2641 -52534.4932 310.1551 -87934.7574 -52344.6647 310.8832 -12286.9998 -256.7692 456603.9515 15.2888 13.3772 SMD 2009200 -22.932 -3.91582 -14.0421 0 0 -46.6813 PRESSURE: 2009200 -11690.1 23.1856 47.7202 23.1856 -12250.3 29.6246 51.667 30.1505 -12889.2 GPRESSURE: 2009200 785.26 -49.3905 189.753 -145.486 165.793 -90.4887 126.881 -100.854 -891.454 PRESSAVG: 2009200 820.63 14.5653 144.302 14.5653 379.622 -3.92861 153.102 -8.85695 -1166.67 GPRESSAVG: 2009200 823.035 9.74046 136.978 16.7615 380.298 -5.02619 157.799 3.57682 -1164.34 ENERGY: 2009200 6459.7757 12328.5881 5006.5363 248.3301 -113092.2534 1116.5569 1.2822 0.0000 35401.4675 -52529.7165 310.1656 -87931.1840 -52343.3458 311.3570 -12276.5386 19.8663 455813.7407 11.1952 12.9974 SMD 2009300 -23.101 -3.49358 -13.7754 0 0 -65.2829 PRESSURE: 2009300 -11649.3 202.611 -400.184 202.611 -12266.4 -88.3031 -395.671 -84.1851 -13767.3 GPRESSURE: 2009300 873.222 143.175 -161.456 118.962 189.176 -54.4442 -144.051 33.3013 -1574.82 PRESSAVG: 2009300 832.849 46.1855 83.5582 46.1855 243.87 -43.0023 88.3486 -43.6023 -1157.1 GPRESSAVG: 2009300 822.222 49.6365 87.4548 44.5259 252.777 -43.9199 80.5618 -41.0864 -1158.66 ENERGY: 2009300 6316.4661 12405.4627 5040.7514 234.1221 -113158.8449 1053.7796 0.7668 0.0000 35542.1615 -52565.3346 311.3983 -88107.4962 -52361.7745 310.6341 -12561.0353 -170.8090 456244.8727 -26.7928 -27.8866 SMD 2009400 -23.6018 -3.52247 -13.4201 0 0 -90.0369 PRESSURE: 2009400 -11637 -19.8558 -215.84 -19.8558 -11592.6 -343.91 -220.341 -343.81 -12912.9 GPRESSURE: 2009400 788.513 -21.5192 -135.378 110.505 655.431 -100.705 -144.467 134.546 -748.347 PRESSAVG: 2009400 728.591 80.4865 78.5994 80.4865 394.722 -69.7621 77.3481 -64.2494 -1111.55 GPRESSAVG: 2009400 743.819 92.3786 77.592 81.9799 378.328 -78.6876 85.7174 -56.6764 -1119.34 ENERGY: 2009400 6430.6559 12430.4395 5020.2382 245.2856 -113542.7454 1417.5914 1.0142 0.0000 35371.0510 -52626.4697 309.8992 -87997.5206 -52440.8025 311.0526 -12047.4871 231.8654 455400.4166 3.9219 0.9370 SMD 2009500 -24.1836 -3.14406 -13.6976 0 0 -70.8258 PRESSURE: 2009500 -11627.3 -59.2271 41.7082 -59.2271 -11960.8 211.029 33.9631 209.482 -12754 GPRESSURE: 2009500 671.531 -58.4398 -12.1602 -85.4086 528.11 185.051 -60.7727 262.809 -800.29 PRESSAVG: 2009500 693.082 114.038 -17.9963 114.038 434.92 -81.0871 -22.3509 -81.7039 -1097.5 GPRESSAVG: 2009500 685.665 111.31 -23.8469 113.145 446.379 -66.4879 -30.6902 -87.9261 -1095.35 ENERGY: 2009500 6417.8127 12284.2231 5038.4065 263.2193 -113427.3711 1333.7055 1.1280 0.0000 35497.4272 -52591.4488 311.0064 -88088.8760 -52402.8780 311.5501 -12114.0268 133.1170 455787.6213 10.1679 12.2319 SMD 2009600 -23.7457 -2.65099 -13.6176 0 0 -76.4529 PRESSURE: 2009600 -11241.5 402.139 87.7945 402.139 -11301.5 69.095 78.8662 62.4096 -13370.8 GPRESSURE: 2009600 920.071 342.08 226.624 315.421 696.976 102.189 9.50633 -113.962 -1206.01 PRESSAVG: 2009600 731.798 148.91 -29.2004 148.91 523.184 -13.6719 -31.5548 -18.2547 -1115.15 GPRESSAVG: 2009600 725.93 139.763 -20.9301 148.743 519.471 -25.4223 -34.7919 -22.5505 -1105.83 ENERGY: 2009600 6519.0867 12357.1736 5013.3337 245.2562 -113240.3552 1181.6559 1.9889 0.0000 35353.9403 -52567.9200 309.7492 -87921.8603 -52381.1243 310.4354 -11971.2881 137.0120 455445.5350 46.6096 46.5234 SMD 2009700 -22.9943 -2.67374 -14.1725 0 0 -37.9688 PRESSURE: 2009700 -11207.6 114.93 -291.574 114.93 -12022.6 107.238 -302.469 101.849 -13176.4 GPRESSURE: 2009700 887.182 82.5176 -63.1964 154.92 472.871 212.567 -247.077 60.624 -1112.17 PRESSAVG: 2009700 703.698 64.1637 20.3502 64.1637 504.477 -15.7258 9.80939 -23.6791 -1216.65 GPRESSAVG: 2009700 708.047 57.0715 20.1109 63.036 497.204 -13.7513 19.2825 -29.8396 -1213.63 ENERGY: 2009700 6437.0243 12291.4799 4960.2322 266.3065 -113156.9262 1155.4360 2.6802 0.0000 35438.5348 -52605.2321 310.4904 -88043.7670 -52422.1435 311.2868 -12135.5517 82.6284 454941.5773 -2.8262 -2.7936 SMD 2009800 -22.9639 -2.68526 -14.6057 0 0 -7.94276 PRESSURE: 2009800 -11585.2 421.545 289.224 421.545 -11927.1 -69.064 284.506 -68.3303 -13011.1 GPRESSURE: 2009800 669.555 267.433 338.754 410.485 621.862 117.825 393.871 -63.1752 -911.443 PRESSAVG: 2009800 685.048 138.136 12.7967 138.136 366.479 7.89068 6.59533 7.25448 -1089.67 GPRESSAVG: 2009800 693.161 149.576 6.1709 125.593 371.515 6.25438 4.44634 13.3648 -1096.35 ENERGY: 2009800 6368.8768 12369.6350 5011.4334 254.3660 -113022.4922 983.6275 3.1575 0.0000 35363.7000 -52667.6960 309.8347 -88031.3961 -52484.5370 310.8519 -12174.4468 126.6579 454947.3251 -12.7142 -10.5581 SMD 2009900 -23.1625 -2.17612 -14.7909 0 -0 4.85672 PRESSURE: 2009900 -11318.3 174.519 328.599 174.519 -11929 183.668 312.768 197.498 -12950.1 GPRESSURE: 2009900 841.022 33.3161 204.686 -120.08 441.584 176.791 260.988 143.187 -848.663 PRESSAVG: 2009900 617.468 105.011 35.2927 105.011 469.277 8.27394 25.5435 13.7656 -1072.07 GPRESSAVG: 2009900 610.894 108.703 36.2128 114.051 471.931 13.9662 27.6215 12.7117 -1080.25 ENERGY: 2009900 6360.8634 12434.2570 4957.7488 249.9508 -113220.6316 1029.1433 3.1804 0.0000 35559.2785 -52626.2094 311.5483 -88185.4880 -52444.8383 311.0271 -12065.7997 144.6475 454476.8069 4.8903 0.8569 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2010000 -23.2792 -2.04051 -14.3944 0 0 -22.7644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2010000 -12225.4 391.411 432.164 391.411 -12100.4 -319.463 419.654 -306.55 -13819.9 GPRESSURE: 2010000 364.336 58.5459 239.46 217.139 313.318 -355.52 387.496 -198.769 -1423.58 PRESSAVG: 2010000 632.988 78.0898 105.326 78.0898 501.702 37.4536 89.6025 50.1362 -1140.81 GPRESSAVG: 2010000 640.514 72.7912 111.446 75.5431 499.873 40.529 85.2769 45.7976 -1137.29 TIMING: 2010000 CPU: 46778.9, 0.0231799/step Wall: 46778.9, 0.0231799/step, 25.691 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010000 6508.8707 12452.0925 4999.8559 234.2559 -113156.0935 1049.1845 2.8484 0.0000 35320.5831 -52588.4027 309.4570 -87908.9857 -52402.1707 311.6052 -12715.2321 -248.6436 455772.4676 -2.0383 1.0336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2010000 WRITING COORDINATES TO DCD FILE AT STEP 2010000 WRITING COORDINATES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART VELOCITIES SMD 2010100 -23.4928 -2.93475 -14.6044 0 0 -8.23725 PRESSURE: 2010100 -11537.5 -18.0937 93.9615 -18.0937 -11922 -80.2362 87.7949 -72.7778 -13551 GPRESSURE: 2010100 610.774 54.3729 -26.4697 88.7345 138.074 66.2965 -110.458 -59.5763 -1545.97 PRESSAVG: 2010100 794.409 126.082 101.123 126.082 443.923 44.8836 89.8662 57.8339 -1119.18 GPRESSAVG: 2010100 785.372 119.088 98.998 130.119 445.865 38.7694 77.7602 56.1559 -1112.33 ENERGY: 2010100 6369.6413 12440.5002 4957.8291 247.2331 -113313.4616 1191.7815 2.4805 0.0000 35569.8630 -52534.1330 311.6410 -88103.9960 -52339.1375 311.6486 -12336.8268 -265.7080 456587.2801 39.7185 39.6372 SMD 2010200 -23.1368 -3.4366 -14.7177 0 0 -0.437129 PRESSURE: 2010200 -11652.4 187.681 -180.649 187.681 -11826.2 -314.707 -199.432 -307.899 -13834 GPRESSURE: 2010200 607.01 257.162 -193.811 138.89 212.116 -116.689 34.8972 -169.98 -1901.05 PRESSAVG: 2010200 750.708 66.9892 -74.9198 66.9892 302.285 -99.337 -86.3546 -93.3775 -1125.89 GPRESSAVG: 2010200 752.935 74.421 -78.3449 82.7913 308.9 -98.4717 -76.7549 -91.9727 -1134.45 ENERGY: 2010200 6482.2328 12275.5765 5020.4072 256.9041 -113228.2235 1206.8802 3.7462 0.0000 35453.7005 -52528.7759 310.6233 -87982.4764 -52346.4088 310.9768 -12437.5156 -360.6408 456639.3252 -24.3007 -24.2044 SMD 2010300 -23.0102 -3.58783 -15.0176 0 -0 20.329 PRESSURE: 2010300 -11155.6 145.367 229.988 145.367 -11520.4 -562.362 207.29 -568.345 -12392.9 GPRESSURE: 2010300 1156 281.695 132.647 246.986 586.321 -192.551 121.389 -289.438 -511.002 PRESSAVG: 2010300 739.131 184.086 -41.3135 184.086 318.142 47.8385 -60.1756 49.6913 -991.914 GPRESSAVG: 2010300 741.61 187.723 -26.7587 175.168 307.305 47.1439 -52.6371 61.3309 -987.385 ENERGY: 2010300 6400.2438 12441.2721 5016.7882 251.3655 -112954.5579 1104.2333 1.8358 0.0000 35197.6399 -52541.1792 308.3798 -87738.8191 -52357.5143 310.5378 -11689.6441 410.4396 456664.8344 21.7863 20.5099 SMD 2010400 -23.1814 -3.55617 -15.1603 0 -0 30.1768 PRESSURE: 2010400 -11850.7 137.409 -103.637 137.409 -11598.3 343.262 -133.087 346.572 -12479.3 GPRESSURE: 2010400 641.114 -121.9 81.9565 -6.55274 902.081 250.58 -170.21 14.2717 -591.618 PRESSAVG: 2010400 632.999 99.0897 11.0537 99.0897 439.632 -29.274 -17.6842 -27.834 -1062.21 GPRESSAVG: 2010400 632.091 95.7825 3.54969 90.9963 437.171 -32.8032 -25.8878 -34.7239 -1069.5 ENERGY: 2010400 6432.8125 12262.2813 4959.9135 257.7320 -113330.9172 1305.6205 2.2887 0.0000 35486.5671 -52623.7016 310.9112 -88110.2686 -52441.0041 310.7577 -11976.0791 317.1923 455489.8369 3.4732 -0.0778 SMD 2010500 -23.3311 -3.21718 -15.257 0 -0 36.8211 PRESSURE: 2010500 -11248.7 497.142 85.1772 497.142 -11847.4 35.0019 58.3869 45.4909 -12743 GPRESSURE: 2010500 889.204 426.33 84.4274 220.332 655.365 140.87 234.519 -61.1869 -665.931 PRESSAVG: 2010500 673.306 167.149 -23.4589 167.149 317.486 -22.942 -52.624 -16.5854 -1041.51 GPRESSAVG: 2010500 669.105 174.4 -29.6264 167.879 323.463 -28.3415 -36.1353 -22.5697 -1035.07 ENERGY: 2010500 6474.3312 12331.0899 4987.6108 250.7221 -113179.0423 1143.4547 1.9424 0.0000 35385.4087 -52604.4825 310.0249 -87989.8912 -52421.7114 310.7653 -11946.3819 292.8791 455526.3502 -16.9046 -14.1665 SMD 2010600 -23.0676 -2.87307 -14.5663 0 0 -11.2324 PRESSURE: 2010600 -11461.3 10.8264 -386.901 10.8264 -12119.7 -138.019 -402.803 -131.906 -12940.7 GPRESSURE: 2010600 447.07 175.43 -196.757 -26.1008 323.781 -243.818 -143.306 -74.3319 -954.967 PRESSAVG: 2010600 604.178 87.0608 -74.7079 87.0608 332.74 17.222 -95.7094 24.8414 -876.173 GPRESSAVG: 2010600 606.058 82.504 -71.8598 87.0554 334.192 26.182 -100.973 26.8656 -873.062 ENERGY: 2010600 6429.8359 12338.4535 4997.4357 243.9576 -113111.5128 1141.8068 1.3652 0.0000 35367.1975 -52591.4607 309.8654 -87958.6582 -52401.8852 310.9750 -12173.9003 -61.3720 454950.1037 20.2485 22.3958 SMD 2010700 -23.5443 -2.75485 -14.5122 0 0 -15.0645 PRESSURE: 2010700 -11497.6 77.1997 -53.0911 77.1997 -11914.1 86.0785 -72.0611 98.6121 -12750.1 GPRESSURE: 2010700 525.652 65.1674 165.267 -88.4451 460.872 -6.95422 184.865 172.417 -890.561 PRESSAVG: 2010700 740.643 30.4184 -0.549426 30.4184 220.675 8.35875 -20.0233 17.8553 -916.368 GPRESSAVG: 2010700 736.225 28.8137 0.444726 40.5294 219.166 9.43523 -26.2685 23.2542 -909.316 ENERGY: 2010700 6389.9904 12349.7043 5030.8680 232.5780 -113162.6326 946.6366 1.7558 0.0000 35632.9907 -52578.1088 312.1941 -88211.0995 -52385.3086 310.8756 -12053.9311 31.9881 455357.8343 14.9835 15.3583 SMD 2010800 -23.7838 -2.2705 -13.9604 0 0 -53.4708 PRESSURE: 2010800 -10944.4 -278.9 -138.649 -278.9 -12206 107.512 -152.673 122.498 -13083.6 GPRESSURE: 2010800 1025.94 17.1311 52.4595 26.9644 305.303 -1.56062 182.063 120.341 -837.529 PRESSAVG: 2010800 652.462 -12.979 89.3123 -12.979 282.866 23.4707 73.5885 38.4066 -1030.57 GPRESSAVG: 2010800 659.258 -19.5457 91.8981 -17.7004 290.676 12.3246 75.3202 30.1234 -1037.98 ENERGY: 2010800 6411.4619 12297.9817 5043.7983 250.0836 -113396.5573 1400.1341 1.5097 0.0000 35404.3880 -52587.2001 310.1912 -87991.5882 -52400.5152 311.4151 -12078.0142 164.5714 455197.6702 -31.7490 -29.3495 SMD 2010900 -23.6803 -2.29939 -14.0221 0 0 -49.2558 PRESSURE: 2010900 -11460.2 -107.755 -256.865 -107.755 -12732.3 420.237 -272.869 434.26 -13245.3 GPRESSURE: 2010900 329.955 -115.722 -203.509 -77.133 -120.294 341.341 -167.283 386.095 -1149.46 PRESSAVG: 2010900 724.715 -29.6416 49.7564 -29.6416 308.212 95.6541 38.8915 107.85 -1003.74 GPRESSAVG: 2010900 730.31 -21.7181 44.5713 -26.2751 300.239 108.893 38.5573 115.745 -1005.01 ENERGY: 2010900 6477.6443 12254.9700 4998.4313 247.9834 -113129.4285 1107.4548 3.0011 0.0000 35447.4570 -52592.4866 310.5686 -88039.9436 -52404.6880 311.1154 -12479.2468 -313.2666 454654.4281 9.7286 8.5148 SMD 2011000 -23.3364 -2.67615 -14.4882 0 0 -16.94 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2011000 -11889.6 431.797 -46.2307 431.797 -11582.6 387.907 -67.6408 399.908 -13157.8 GPRESSURE: 2011000 343.856 358.484 91.567 312.607 638.155 255.774 158.583 262.541 -1144.63 PRESSAVG: 2011000 577.444 127.161 156.093 127.161 442.333 173.388 139.496 188.446 -1006.93 GPRESSAVG: 2011000 573.709 122.058 146.625 114.067 438.695 166.09 140.255 188.636 -1013.77 TIMING: 2011000 CPU: 46802.1, 0.023184/step Wall: 46802.1, 0.023184/step, 25.6891 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2011000 6442.7786 12307.7974 4993.0874 258.2406 -112909.6863 997.3662 3.0316 0.0000 35315.0684 -52592.3162 309.4087 -87907.3846 -52406.9306 311.4383 -12209.9710 -54.2066 455247.4308 4.2823 -0.4535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2011000 WRITING COORDINATES TO DCD FILE AT STEP 2011000 WRITING COORDINATES TO RESTART FILE AT STEP 2011000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2011000 FINISHED WRITING RESTART VELOCITIES SMD 2011100 -22.9422 -2.78798 -14.9173 0 -0 12.8074 PRESSURE: 2011100 -12071.2 267.521 414.207 267.521 -11980 397.075 394.532 412.726 -12803.4 GPRESSURE: 2011100 350.512 116.873 354.155 120.177 340.108 129.494 461.685 107.738 -860.989 PRESSAVG: 2011100 531.235 21.7515 41.6269 21.7515 405.666 102.534 20.1889 115.963 -972.652 GPRESSAVG: 2011100 532.533 26.5153 56.088 24.317 406.69 98.8452 12.4632 111.889 -976.221 ENERGY: 2011100 6416.7618 12351.6140 5010.1920 253.1645 -113253.4840 1133.3631 4.3623 0.0000 35466.1814 -52617.8449 310.7326 -88084.0263 -52428.5565 311.6236 -12284.8859 -56.7895 455558.1095 -11.9167 -12.3327 SMD 2011200 -23.1129 -3.04387 -14.8773 0 -0 9.95582 PRESSURE: 2011200 -11410.5 388.351 232.677 388.351 -12096.2 125.07 215.632 143.109 -13223 GPRESSURE: 2011200 929.624 385.252 145.251 109.656 288.161 63.2587 371.671 -74.2944 -1032.49 PRESSAVG: 2011200 527.015 41.7426 16.4874 41.7426 381.881 97.8476 -2.43581 111.851 -894.451 GPRESSAVG: 2011200 518.041 44.9616 9.12651 48.6918 390.652 107.721 6.76329 109.362 -891.132 ENERGY: 2011200 6445.4713 12261.0980 4998.7169 254.5992 -113162.8527 1165.6850 3.4003 0.0000 35307.2382 -52726.6440 309.3401 -88033.8822 -52540.1307 310.6727 -12243.2554 61.7662 455406.9707 4.8147 5.8537 SMD 2011300 -23.1717 -3.16829 -14.4937 0 0 -16.7664 PRESSURE: 2011300 -11642.9 222.012 -106.473 222.012 -11730.8 -293.389 -125.18 -282.138 -13304.7 GPRESSURE: 2011300 749.163 61.4222 -70.2436 158.649 398.981 -49.1827 -61.2889 -172.901 -1202.81 PRESSAVG: 2011300 685.114 -5.0111 -59.88 -5.0111 365.658 -24.7865 -78.773 -8.85417 -1044 GPRESSAVG: 2011300 686.295 -0.460079 -52.0509 -10.7166 356.795 -24.4837 -82.8384 -7.29843 -1034.28 ENERGY: 2011300 6372.3622 12207.4351 5007.5225 226.6099 -113118.3249 1197.7737 2.9743 0.0000 35401.5014 -52702.1459 310.1659 -88103.6472 -52507.6793 309.9935 -12226.1180 -18.2226 455620.8923 2.2560 2.9368 SMD 2011400 -23.6357 -3.44169 -14.7559 0 -0 1.38131 PRESSURE: 2011400 -11306.5 -64.5895 -333.038 -64.5895 -12159.7 7.65772 -353.005 18.7057 -12967.7 GPRESSURE: 2011400 513.144 110.544 -178.632 129.887 372.806 103.938 -126.274 98.5339 -936.087 PRESSAVG: 2011400 690.66 19.3201 -80.2001 19.3201 307.807 -39.2792 -100.458 -26.5642 -966.301 GPRESSAVG: 2011400 686.875 11.2652 -79.6013 27.0631 311.862 -49.087 -98.0556 -27.7197 -963.946 ENERGY: 2011400 6455.7127 12212.0666 5053.0296 233.9941 -113140.4277 1144.4040 2.3562 0.0000 35322.8355 -52716.0291 309.4767 -88038.8646 -52527.5591 309.9306 -12144.6350 -16.7124 456300.4712 10.7220 11.5969 SMD 2011500 -23.8929 -3.95399 -14.6554 0 0 -5.66709 PRESSURE: 2011500 -11365.6 -184.472 113.405 -184.472 -11406.2 156.486 101.487 169.193 -13087.4 GPRESSURE: 2011500 414.949 45.0996 108.906 97.0675 246.247 145.914 188.378 44.9079 -1425.82 PRESSAVG: 2011500 593.646 55.5129 -51.7809 55.5129 424.471 118.743 -67.4774 129.142 -1081.84 GPRESSAVG: 2011500 598.462 65.2187 -62.3935 58.6213 430.665 118.803 -67.7308 129.158 -1093.73 ENERGY: 2011500 6318.1040 12398.1426 4986.4782 237.5532 -113025.1383 1021.1563 2.6726 0.0000 35283.4772 -52777.5542 309.1319 -88061.0314 -52589.9632 309.5235 -11953.0673 -254.8745 456413.3911 -21.2418 -21.5326 SMD 2011600 -23.6133 -3.65912 -14.2266 0 0 -35.5297 PRESSURE: 2011600 -11520.3 -65.6851 -163.528 -65.6851 -11809.5 51.5681 -183.206 62.2762 -12873.3 GPRESSURE: 2011600 586.08 51.274 6.5169 183.454 433.667 33.3387 79.1078 3.06043 -814.61 PRESSAVG: 2011600 625.418 105.514 -41.4158 105.514 516.837 47.257 -55.816 61.1311 -1065.73 GPRESSAVG: 2011600 623.556 94.7872 -35.3039 106.146 515.617 48.6059 -61.8831 53.4073 -1059.27 ENERGY: 2011600 6370.2601 12300.2716 5032.9823 265.4044 -113315.7699 1216.8558 2.7770 0.0000 35382.4048 -52744.8139 309.9986 -88127.2187 -52556.6480 310.0082 -12067.6958 68.3790 455628.2001 25.5087 26.6348 SMD 2011700 -23.7974 -3.37511 -14.0822 0 0 -45.6356 PRESSURE: 2011700 -11119.4 -113.783 -151.343 -113.783 -11543.6 5.02305 -166.968 19.7539 -13685.4 GPRESSURE: 2011700 1180.53 33.0064 -119.53 59.3138 1013.66 -52.2488 92.3387 -88.81 -999.962 PRESSAVG: 2011700 692.232 -33.3044 -67.6487 -33.3044 462.564 84.1736 -86.107 96.0497 -1102.08 GPRESSAVG: 2011700 694.988 -37.4722 -65.7292 -36.7279 455.743 86.7301 -81.23 104.943 -1093.77 ENERGY: 2011700 6403.2575 12295.0727 4993.3351 251.9997 -113628.6534 1528.7323 1.6832 0.0000 35394.1945 -52760.3783 310.1019 -88154.5729 -52576.2863 310.5950 -12116.1551 398.0767 455978.6825 17.5729 18.9878 SMD 2011800 -24.1209 -3.33496 -13.6713 0 0 -74.2532 PRESSURE: 2011800 -11453.3 -166.535 145.864 -166.535 -12134.8 -44.3245 137.71 -37.093 -13808.2 GPRESSURE: 2011800 611.888 107.748 205.992 -45.0671 156.168 -157.406 0.587153 -100.235 -1745.49 PRESSAVG: 2011800 597.34 -2.5502 53.5234 -2.5502 441.372 75.2261 45.2472 84.6775 -1039.29 GPRESSAVG: 2011800 591.277 -1.16918 45.8403 -7.12896 441.986 71.5698 37.804 78.153 -1042.62 ENERGY: 2011800 6514.2974 12276.8430 5018.7120 252.5233 -113176.6067 1124.2877 1.4850 0.0000 35137.6481 -52850.8102 307.8542 -87988.4583 -52669.2814 310.0120 -12465.4146 -325.8107 457225.3844 -0.1932 -3.1179 SMD 2011900 -23.8848 -3.13611 -13.7457 0 0 -69.15 PRESSURE: 2011900 -12048.5 -400.658 -55.1098 -400.658 -11445.6 -143.176 -65.0545 -126.185 -13447.4 GPRESSURE: 2011900 420.782 -149.533 -217.789 -226.658 598.598 -223.189 94.9012 -132.719 -960.594 PRESSAVG: 2011900 573.748 -23.7173 88.1377 -23.7173 445.858 57.7131 75.4312 70.5646 -1031.54 GPRESSAVG: 2011900 576.584 -19.7025 91.5583 -15.3196 450.246 58.0778 83.0515 80.3811 -1039.92 ENERGY: 2011900 6493.4934 12220.6456 4989.2972 234.0631 -113373.2479 1225.3667 1.9878 0.0000 35288.0743 -52920.3197 309.1722 -88208.3940 -52740.5636 309.2608 -12313.8494 19.5954 456424.4321 -3.9782 -4.3629 SMD 2012000 -23.5538 -3.21312 -14.2216 0 0 -36.158 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2012000 -12339.2 292.974 -139.538 292.974 -11527 106.822 -150.953 123.55 -13507.6 GPRESSURE: 2012000 80.7655 245.324 -201.99 188.819 355.645 54.8612 -146.765 83.8538 -1178.82 PRESSAVG: 2012000 605.61 60.9481 -6.27092 60.9481 560.957 59.1385 -18.1034 75.5591 -1167.59 GPRESSAVG: 2012000 607.623 51.1423 -2.68138 55.8913 554.118 63.6923 -24.4224 66.0119 -1153.8 TIMING: 2012000 CPU: 46825.4, 0.0232552/step Wall: 46825.4, 0.0232552/step, 25.7616 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2012000 6344.9324 12368.0467 4995.7663 246.4912 -113481.5542 1270.5428 1.4552 0.0000 35341.2393 -52913.0801 309.6380 -88254.3194 -52721.3239 309.5050 -12457.9286 -247.4688 456986.9396 -0.3401 2.6466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2012000 WRITING COORDINATES TO DCD FILE AT STEP 2012000 WRITING COORDINATES TO RESTART FILE AT STEP 2012000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2012000 FINISHED WRITING RESTART VELOCITIES SMD 2012100 -23.3697 -3.53927 -14.894 0 -0 10.4889 PRESSURE: 2012100 -11284.2 -54.9873 117.007 -54.9873 -10935.8 -46.9709 105.317 -45.9027 -13135.5 GPRESSURE: 2012100 855.955 -215.803 20.4611 -95.9747 899.802 -110.001 -64.3193 -190.278 -850.523 PRESSAVG: 2012100 619.701 3.17486 170.586 3.17486 513.157 -31.4747 159.506 -23.5198 -1176.95 GPRESSAVG: 2012100 614.985 12.0733 166.836 -6.53295 525.589 -42.1828 161.863 -18.2642 -1183.29 ENERGY: 2012100 6291.4820 12336.1943 5031.8200 247.2539 -113307.0766 1154.2779 1.0217 0.0000 35433.8732 -52811.1535 310.4496 -88245.0267 -52622.1181 309.9634 -11785.1673 301.7447 456127.4817 -14.6973 -14.2389 SMD 2012200 -23.141 -3.31095 -15.1727 0 -0 29.7836 PRESSURE: 2012200 -11629.6 -58.7646 166.213 -58.7646 -11944.9 158.858 161.269 162.771 -13363.5 GPRESSURE: 2012200 564.336 -32.3611 92.5744 34.5222 435.762 91.5618 62.3234 228.904 -890.826 PRESSAVG: 2012200 656.604 -66.5742 36.5209 -66.5742 545.235 51.8647 28.7953 53.1445 -1220.19 GPRESSAVG: 2012200 654.204 -65.8313 37.4476 -67.2093 538.442 53.6673 32.2317 58.6122 -1222.39 ENERGY: 2012200 6385.0593 12319.4197 4935.2390 245.7780 -113469.2813 1128.9140 0.6401 0.0000 35569.6383 -52884.5930 311.6390 -88454.2313 -52701.2616 310.0570 -12312.7030 36.4241 455470.5443 -6.1183 -9.9159 LDB: ============= START OF LOAD BALANCING ============== 46874.5 LDB: ============== END OF LOAD BALANCING =============== 46874.5 SMD 2012300 -23.1657 -3.17528 -15.4749 0 -0 50.713 PRESSURE: 2012300 -11757.1 -109.282 -187.682 -109.282 -11983.9 229.081 -189.38 231.19 -13499.4 GPRESSURE: 2012300 378.025 40.1589 -54.1452 136.605 403.131 -36.6816 -127.936 103.791 -1401.17 PRESSAVG: 2012300 604.209 -16.2605 62.7922 -16.2605 512.869 6.4822 60.2902 8.5251 -1124.63 GPRESSAVG: 2012300 600.492 -6.54854 67.7318 -5.81888 514.457 17.0133 61.0551 6.4345 -1125.82 ENERGY: 2012300 6421.9115 12353.7380 4974.4828 238.0889 -113666.1806 1303.8874 0.9583 0.0000 35513.0694 -52860.0442 311.1434 -88373.1136 -52674.0468 310.9499 -12413.4638 -206.6698 454346.4381 -2.5173 -3.6223 LDB: ============= START OF LOAD BALANCING ============== 46876.8 LDB: TIME 46876.8 LOAD: AVG 1.5461 MAX 1.61154 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26272 LDB: TIME 46876.8 LOAD: AVG 1.5461 MAX 1.61154 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26272 LDB: ============== END OF LOAD BALANCING =============== 46876.8 SMD 2012400 -23.4469 -3.47316 -15.3356 0 -0 40.9668 PRESSURE: 2012400 -11873.8 89.2838 -57.9615 89.2838 -11389.4 -20.6509 -58.3312 -21.378 -12927.3 GPRESSURE: 2012400 667.716 182.89 4.14794 1.73556 615.279 63.4604 -149.078 24.5 -887.91 PRESSAVG: 2012400 569.371 29.1529 35.8186 29.1529 505.107 -30.0689 35.2594 -30.3931 -1081.3 GPRESSAVG: 2012400 576.628 16.7814 25.4151 31.5481 498.902 -45.6 42.927 -32.3015 -1086 ENERGY: 2012400 6410.5720 12335.3141 5047.8440 232.0114 -113230.3623 1187.0900 1.1102 0.0000 35076.6301 -52939.7905 307.3196 -88016.4206 -52756.4442 310.0848 -12063.5037 131.6950 455185.2459 -2.2737 -3.4908 SMD 2012500 -23.7953 -3.87047 -14.9322 0 -0 12.8649 PRESSURE: 2012500 -11586.9 -51.3057 274.327 -51.3057 -11783.1 -228.179 267.755 -232.936 -12735.8 GPRESSURE: 2012500 878.865 -205.459 267.322 -61.5506 575.03 -210.877 264.85 -244.885 -757.105 PRESSAVG: 2012500 540.725 8.16754 83.8723 8.16754 438.411 -4.57355 81.4961 -10.1159 -975.18 GPRESSAVG: 2012500 543.388 8.65885 90.2817 9.65096 440.033 4.27642 75.3081 -11.6948 -971.323 ENERGY: 2012500 6382.0995 12304.7683 4969.0148 255.8118 -113414.0915 1244.0265 0.5696 0.0000 35337.3220 -52920.4791 309.6036 -88257.8011 -52736.7554 309.2897 -12035.2671 232.2634 454169.2904 1.3186 4.0330 SMD 2012600 -23.8053 -4.27734 -14.2226 0 0 -36.5039 PRESSURE: 2012600 -11281.1 21.4492 77.827 21.4492 -11656.6 214.143 67.505 221.758 -12460.4 GPRESSURE: 2012600 1068.51 18.5031 98.7903 12.0434 686.313 78.3902 32.6979 126.713 -695.185 PRESSAVG: 2012600 639.438 -4.29445 30.7855 -4.29445 488.188 -23.7853 25.5636 -21.9461 -1044.41 GPRESSAVG: 2012600 640.984 8.42396 27.3011 -20.8291 486.476 -21.3121 22.8449 -19.23 -1041.9 ENERGY: 2012600 6382.9722 12257.6178 5013.1422 257.9227 -113361.9976 1142.4966 1.3125 0.0000 35382.7860 -52923.7474 310.0020 -88306.5335 -52742.5441 310.0507 -11799.3605 353.2139 453938.6648 27.7385 28.5214 SMD 2012700 -23.9648 -3.75426 -14.0944 0 0 -45.4801 PRESSURE: 2012700 -11634.2 113.899 139.017 113.899 -12040.7 236.414 130.342 247.422 -13320.9 GPRESSURE: 2012700 507.523 -84.9796 55.856 262.998 289.861 289.469 54.1379 235.979 -1579.22 PRESSAVG: 2012700 622.639 42.8056 -55.2007 42.8056 382.713 -18.8981 -63.3893 -10.7056 -968.182 GPRESSAVG: 2012700 623.449 32.6225 -46.1847 65.0945 391.226 -9.94775 -62.7767 -17.7021 -975.571 ENERGY: 2012700 6455.1263 12236.3734 5018.7582 249.6590 -113416.6293 1173.4913 2.0140 0.0000 35357.6139 -52923.5932 309.7814 -88281.2071 -52741.1386 310.0624 -12331.9625 -260.6118 456245.4246 12.3899 13.0343 SMD 2012800 -23.6965 -3.33104 -13.9367 0 0 -56.5044 PRESSURE: 2012800 -12282.3 474.153 -46.1731 474.153 -11982.7 63.932 -61.7965 77.9278 -13799.1 GPRESSURE: 2012800 280.321 299.491 -6.1302 307.594 98.7385 217.503 70.5499 284.177 -1662.47 PRESSAVG: 2012800 659.683 138.499 8.59741 138.499 357.124 106.926 -2.49731 120.543 -1016.71 GPRESSAVG: 2012800 663.114 142.531 1.5758 126.387 345.022 95.693 -5.45399 127.749 -998.029 ENERGY: 2012800 6423.8653 12301.2412 5024.5832 234.6054 -113243.8259 1030.8303 2.9501 0.0000 35253.2065 -52972.5439 308.8667 -88225.7504 -52782.9527 309.5912 -12688.0257 -427.8039 457243.8458 0.0317 3.3694 SMD 2012900 -23.1857 -3.46616 -14.038 0 0 -49.5366 PRESSURE: 2012900 -11365.6 -79.3067 267.631 -79.3067 -12140.2 -179.321 256.422 -170.526 -13226.9 GPRESSURE: 2012900 1131.28 1.22523 285.04 -25.3517 153.088 -19.6881 244.702 43.5581 -1149.89 PRESSAVG: 2012900 734.478 125.639 16.1131 125.639 206.966 -45.8848 4.8209 -37.1101 -923.063 GPRESSAVG: 2012900 736.556 128.551 13.6711 120.65 206.628 -45.211 0.854772 -33.2166 -933.011 ENERGY: 2012900 6417.6896 12398.8611 4991.7233 259.3918 -113408.8495 1159.7461 2.7495 0.0000 35241.1508 -52937.5373 308.7610 -88178.6881 -52753.9822 310.0604 -12244.2257 44.8230 455832.7842 6.1270 3.3907 SMD 2013000 -22.8025 -3.37015 -14.5106 0 0 -16.7699 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2013000 -11690.7 141.033 77.6979 141.033 -11819.8 -151.316 71.2637 -147.749 -13219 GPRESSURE: 2013000 731.935 76.4564 101.667 29.1231 289.343 7.0537 -54.5754 -37.6233 -1174.25 PRESSAVG: 2013000 793.391 101.223 94.1407 101.223 270.969 21.0204 81.6478 30.6784 -1088.69 GPRESSAVG: 2013000 795.033 90.5168 96.0017 112.511 265.869 22.5413 82.5835 22.5565 -1092.48 TIMING: 2013000 CPU: 46848.6, 0.0231897/step Wall: 46848.6, 0.0231897/step, 25.6826 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2013000 6422.5776 12384.3686 5012.1662 248.2868 -113320.7629 1209.9233 3.3201 0.0000 35261.2869 -52778.8335 308.9375 -88040.1204 -52600.5666 310.1810 -12243.1586 -50.9910 456118.3353 -8.1098 -10.5269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2013000 WRITING COORDINATES TO DCD FILE AT STEP 2013000 WRITING COORDINATES TO RESTART FILE AT STEP 2013000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2013000 FINISHED WRITING RESTART VELOCITIES SMD 2013100 -22.944 -3.58708 -14.926 0 -0 12.0212 PRESSURE: 2013100 -11799.8 352.49 208.593 352.49 -12182.8 -262.231 208.395 -256.091 -13905.4 GPRESSURE: 2013100 487.379 80.3733 235.718 104.97 134.26 130.413 182.272 222.397 -1671.21 PRESSAVG: 2013100 727.545 127.415 -33.0932 127.415 239.889 85.3525 -36.0686 88.5915 -1003.24 GPRESSAVG: 2013100 717.422 127.759 -27.8371 120.38 249.401 83.9328 -35.7609 91.1351 -993.638 ENERGY: 2013100 6393.4940 12246.1961 4990.4641 250.9616 -113280.4372 1101.3574 2.8056 0.0000 35386.6853 -52908.4731 310.0361 -88295.1584 -52724.1138 310.4967 -12629.3627 -349.8557 456088.5343 -11.9358 -8.9382 SMD 2013200 -23.4581 -3.68809 -15.449 0 -0 48.2867 PRESSURE: 2013200 -11455.7 345.134 -579.295 345.134 -12058.3 -268.257 -584.895 -270.374 -13024.9 GPRESSURE: 2013200 470.833 262.298 -236.197 161.778 299.174 -62.7358 -336.415 -162.978 -1008.22 PRESSAVG: 2013200 686.75 110.995 36.1318 110.995 428.446 -28.2713 33.5129 -26.524 -1065.92 GPRESSAVG: 2013200 678.221 114.308 26.6611 108.134 428.563 -22.0089 40.4187 -26.4448 -1067.19 ENERGY: 2013200 6433.5948 12429.8061 5060.6074 234.4283 -113430.0874 1144.0122 2.0836 0.0000 35246.8458 -52878.7092 308.8109 -88125.5550 -52690.6584 310.2337 -12179.6419 -79.4047 456051.6723 16.4243 13.1978 SMD 2013300 -23.2723 -3.79353 -15.4308 0 -0 46.9511 PRESSURE: 2013300 -11197.8 160.081 -425.799 160.081 -11675.3 -201.559 -428.829 -208.942 -13038.8 GPRESSURE: 2013300 956.53 296.468 -204.697 197.401 640.848 -93.6211 -204.256 -275.683 -1009.28 PRESSAVG: 2013300 789.378 65.3555 -10.2498 65.3555 349.479 0.0628087 -14.717 -5.78466 -1148.13 GPRESSAVG: 2013300 791.289 63.7825 -3.90628 61.3736 355.137 -2.01063 -21.4767 -13.9189 -1157.77 ENERGY: 2013300 6334.5464 12308.9513 5024.6956 240.2861 -113337.4761 1250.1537 2.0356 0.0000 35268.2372 -52908.5701 308.9984 -88176.8073 -52723.4815 310.0402 -11970.6318 196.0326 455412.9661 -3.0907 -3.7807 SMD 2013400 -22.8311 -3.48726 -15.2269 0 -0 32.7172 PRESSURE: 2013400 -11098.2 7.17396 125.332 7.17396 -11332.4 -216.612 119.972 -221.81 -12925.8 GPRESSURE: 2013400 1024.72 133.491 72.0277 3.78602 780.07 -58.0928 85.3428 10.7869 -838.946 PRESSAVG: 2013400 735.049 109.419 -7.22403 109.419 337.963 -7.06449 -8.67972 -11.0169 -1140.27 GPRESSAVG: 2013400 742.493 102.079 -14.6133 119.565 340.47 -10.5745 -9.27731 -12.2875 -1144.94 ENERGY: 2013400 6333.2400 12382.0123 5034.0822 231.1524 -113211.3486 1131.3421 0.9551 0.0000 35260.1092 -52838.4554 308.9271 -88098.5646 -52650.7605 309.8821 -11785.4421 321.9466 454946.9671 -22.4201 -20.6584 SMD 2013500 -23.0367 -3.58027 -14.8798 0 -0 8.52921 PRESSURE: 2013500 -11251.5 367.991 29.6719 367.991 -12067.1 84.5476 19.5793 93.0587 -13900.3 GPRESSURE: 2013500 722.463 140.142 82.2573 195.552 78.84 161.091 176.803 133.847 -1620.29 PRESSAVG: 2013500 827.649 133.834 33.6638 133.834 399.439 10.5564 19.4535 13.181 -1162.37 GPRESSAVG: 2013500 817.607 139.725 37.3364 118.504 395.061 10.1667 33.049 24.9358 -1153.46 ENERGY: 2013500 6373.8032 12297.5858 5039.9708 261.3233 -113162.1866 1089.8239 1.8295 0.0000 35363.2105 -52734.6396 309.8305 -88097.8501 -52553.7478 310.3232 -12406.2827 -272.9953 455926.5634 21.5727 19.7355 SMD 2013600 -23.1566 -2.99557 -14.6056 0 0 -10.5877 PRESSURE: 2013600 -10748.8 -162.4 309.278 -162.4 -11822.5 -389.632 307.645 -371.951 -12820.1 GPRESSURE: 2013600 906.075 -79.5258 206.236 -64.991 422.463 -430.388 177.271 -321.843 -828.197 PRESSAVG: 2013600 702.035 103.767 96.1595 103.767 482.439 -115.927 88.9767 -102.347 -1212.31 GPRESSAVG: 2013600 704.544 100.022 98.6622 110.235 478.709 -114.361 69.1521 -103.088 -1211.25 ENERGY: 2013600 6354.3640 12404.8909 4967.7431 255.2145 -112893.8892 1062.6172 2.7306 0.0000 35123.5057 -52722.8232 307.7303 -87846.3289 -52537.8098 309.7071 -11797.1469 166.7806 457237.0058 -9.2801 -9.3324 SMD 2013700 -22.976 -2.72066 -14.4695 0 0 -20.1131 PRESSURE: 2013700 -10763.3 343.46 29.1537 343.46 -11920.1 -132.084 27.1558 -117.006 -12432.3 GPRESSURE: 2013700 956.792 94.9771 23.9574 271.052 585.208 -28.5019 73.7556 -72.4025 -500.58 PRESSAVG: 2013700 612.089 76.436 19.7921 76.436 418.422 -10.0138 18.2969 8.06536 -1115.37 GPRESSAVG: 2013700 615.79 70.8776 12.7889 88.747 419.606 -8.87733 26.5973 2.57497 -1114.16 ENERGY: 2013700 6359.2765 12421.9378 4948.2457 243.2251 -113463.8796 1484.5443 1.8980 0.0000 35323.8200 -52680.9322 309.4853 -88004.7522 -52497.2693 310.1286 -11705.2272 347.1399 455436.8850 -28.2873 -26.2532 SMD 2013800 -23.0258 -2.73047 -14.3747 0 0 -26.7679 PRESSURE: 2013800 -11837.8 200.408 -37.6439 200.408 -11685.1 -70.0394 -38.0464 -65.9015 -13362.9 GPRESSURE: 2013800 574.451 -66.315 -33.1474 -129.768 618.672 84.5358 -145.244 29.9081 -1265.56 PRESSAVG: 2013800 687.664 141.797 -4.64703 141.797 455.691 -49.0292 -3.83786 -38.7717 -1230.62 GPRESSAVG: 2013800 698.476 157.917 -3.3662 122.495 455.813 -47.3619 -7.61282 -30.2652 -1238.52 ENERGY: 2013800 6375.4128 12173.6233 5040.6621 247.0189 -113504.0916 1446.7467 1.1537 0.0000 35531.2456 -52688.2283 311.3027 -88219.4739 -52495.5847 310.7129 -12295.2801 -24.1461 456120.8447 -29.0885 -28.0784 SMD 2013900 -23.2533 -2.72612 -14.1253 0 0 -44.1657 PRESSURE: 2013900 -11220.2 519.17 172.235 519.17 -11943.4 -74.0137 167.208 -71.2228 -13624 GPRESSURE: 2013900 936.611 307.704 114.399 383.991 114.511 3.25866 211.489 -148.703 -1383.9 PRESSAVG: 2013900 730.546 202.534 92.6214 202.534 466.403 7.64112 90.8299 10.9405 -1219.36 GPRESSAVG: 2013900 719.32 194.876 97.1285 220.582 462.519 9.05933 93.3348 8.3286 -1212.14 ENERGY: 2013900 6369.7681 12316.7459 5035.3177 261.6087 -113390.6458 1274.5874 1.2395 0.0000 35542.4994 -52588.8791 311.4013 -88131.3785 -52402.9929 311.4737 -12262.5427 -110.9272 456078.8586 -7.4701 -10.1007 SMD 2014000 -23.3039 -2.64178 -14.1849 0 0 -40.0987 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2014000 -11394.9 350.656 303.895 350.656 -11570.8 328.675 315.502 332.136 -13142.5 GPRESSURE: 2014000 908.138 95.4466 194.112 110.063 637.53 261.323 230.701 48.4767 -913.295 PRESSAVG: 2014000 832.549 132.352 117.99 132.352 395.022 -51.6199 123.326 -46.9952 -1144.66 GPRESSAVG: 2014000 836.433 135.537 126.004 123.41 399.943 -56.8808 124.798 -67.8712 -1144.7 TIMING: 2014000 CPU: 46871.8, 0.0232458/step Wall: 46871.8, 0.0232458/step, 25.7382 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2014000 6444.3394 12231.0924 5022.7034 253.4738 -113266.8041 1334.5671 1.4993 0.0000 35449.8625 -52529.2661 310.5896 -87979.1286 -52345.3078 311.7390 -12036.0682 210.7909 454578.7338 27.6376 30.5601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2014000 WRITING COORDINATES TO DCD FILE AT STEP 2014000 WRITING COORDINATES TO RESTART FILE AT STEP 2014000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2014000 FINISHED WRITING RESTART VELOCITIES SMD 2014100 -23.1924 -2.05511 -14.1737 0 0 -40.944 PRESSURE: 2014100 -11418.8 237.694 -118.278 237.694 -12052.6 54.4162 -106.942 57.2617 -13436.6 GPRESSURE: 2014100 729.038 194.402 -125.151 207.79 139.92 -67.9566 -61.9123 118.939 -1300.84 PRESSAVG: 2014100 675.483 75.7444 65.4583 75.7444 392.75 -29.0012 77.3127 -26.1422 -1096.12 GPRESSAVG: 2014100 684.745 66.3076 61.0019 79.3231 384.005 -23.222 74.7595 -8.29646 -1094.14 ENERGY: 2014100 6336.8310 12334.6876 4992.0999 252.3498 -113177.6636 1224.6817 1.0500 0.0000 35442.1830 -52593.7806 310.5224 -88035.9636 -52406.4713 310.7043 -12302.6800 -143.9591 455851.3334 -9.2966 -8.4621 SMD 2014200 -23.3824 -2.42612 -14.8451 0 -0 5.63398 PRESSURE: 2014200 -10701.3 -238.484 65.7061 -238.484 -11793 -60.2989 56.3932 -54.32 -13129.8 GPRESSURE: 2014200 1250.38 -200.351 16.9259 -129.915 229.239 -7.73951 38.9381 -12.7323 -949.313 PRESSAVG: 2014200 874.052 154.128 -16.462 154.128 437.81 -0.622828 -13.3459 0.738971 -1210.21 GPRESSAVG: 2014200 869.036 156.969 -33.9449 153.069 446.181 0.341255 -17.731 2.84745 -1213.47 ENERGY: 2014200 6347.6815 12300.8013 5047.2224 256.0044 -113418.9693 1376.6679 1.7648 0.0000 35475.3341 -52613.4931 310.8128 -88088.8272 -52427.0935 310.5951 -11874.6818 176.7685 456058.8220 33.8832 33.9141 SMD 2014300 -23.4404 -2.49294 -14.9196 0 -0 10.7398 PRESSURE: 2014300 -11311 -37.6105 -130.972 -37.6105 -11207.2 175.784 -144.353 181.385 -13075.2 GPRESSURE: 2014300 1123.84 101.661 -194.257 -138.495 484.048 -12.1518 137.842 88.1549 -1235.84 PRESSAVG: 2014300 740.418 97.3981 128.155 97.3981 331.944 -88.8747 114.755 -82.1897 -1116.42 GPRESSAVG: 2014300 735.009 110.172 138.396 97.2382 333.407 -91.0675 123.323 -86.4276 -1116.77 ENERGY: 2014300 6387.5095 12203.6296 5030.1598 250.8092 -113385.9263 1242.8066 1.0357 0.0000 35523.4616 -52746.5142 311.2345 -88269.9757 -52558.2223 310.9350 -11864.4681 124.0157 456555.3565 -14.6856 -16.1190 SMD 2014400 -23.4468 -2.89591 -14.2697 0 0 -34.4793 PRESSURE: 2014400 -11226.9 129.015 78.487 129.015 -11840 -344.363 66.2248 -340.39 -13432.8 GPRESSURE: 2014400 853.962 -0.287524 225.517 69.6555 305.371 -170.51 69.1172 -105.599 -1271.33 PRESSAVG: 2014400 701.93 135.787 122.928 135.787 344.78 32.489 113.381 36.4274 -1071.43 GPRESSAVG: 2014400 698.786 143.745 124.171 136.976 347.494 35.7065 112.291 38.3112 -1069.87 ENERGY: 2014400 6362.0021 12269.1304 5059.0958 254.5292 -113450.3371 1182.6348 1.9443 0.0000 35592.2413 -52728.7591 311.8371 -88321.0004 -52539.0501 310.3024 -12166.5207 -37.3324 455859.6581 -8.2404 -7.8627 SMD 2014500 -23.6459 -3.29737 -13.9388 0 0 -57.5426 PRESSURE: 2014500 -11644.3 119.124 209.667 119.124 -12136.1 -283.12 205.425 -290.169 -13671.8 GPRESSURE: 2014500 583.118 97.5121 105.363 240.431 268.211 -276.844 65.7255 42.0215 -1196.57 PRESSAVG: 2014500 769.058 77.5627 162.064 77.5627 293.399 -62.524 153.714 -63.2229 -1029.05 GPRESSAVG: 2014500 775.858 66.1905 153.455 75.7448 296.454 -63.3055 144.9 -63.354 -1039.54 ENERGY: 2014500 6386.2612 12282.7516 5078.0286 264.4048 -113367.9806 1307.2223 2.5389 0.0000 35347.3711 -52699.4021 309.6917 -88046.7732 -52512.8455 311.1357 -12484.0807 -115.0798 455535.4303 11.1373 10.9231 SMD 2014600 -23.9475 -3.84033 -13.5837 0 0 -82.2837 PRESSURE: 2014600 -11271.2 -274.394 69.5414 -274.394 -12163.4 -12.4581 80.7007 -16.1765 -13517.3 GPRESSURE: 2014600 1044.93 137.246 90.2677 -133.3 231.859 -0.261598 69.3204 40.6349 -1168.5 PRESSAVG: 2014600 697.418 62.7559 25.3339 62.7559 324.647 -6.95123 28.3629 -13.3472 -1035.3 GPRESSAVG: 2014600 693.794 63.9402 35.9114 57.7829 312.173 -14.2763 21.0675 -15.9785 -1023.62 ENERGY: 2014600 6391.3254 12180.9559 5073.0112 259.0641 -112957.0591 982.4744 0.9845 0.0000 35374.7023 -52694.5414 309.9311 -88069.2436 -52506.0629 310.6572 -12317.2976 36.0947 455732.0341 -4.4129 -5.8838 SMD 2014700 -23.7835 -3.5719 -13.3838 0 0 -96.2408 PRESSURE: 2014700 -11318.2 -95.1562 -142.771 -95.1562 -11970.1 -256.265 -136.906 -257.61 -12923.6 GPRESSURE: 2014700 663.123 33.1904 -282.451 253.395 317.391 -155.755 -33.706 -152.032 -1039.94 PRESSAVG: 2014700 739.107 141.922 92.3468 141.922 258.607 124.142 100.412 119.146 -1071.37 GPRESSAVG: 2014700 741.499 143.986 89.585 145.999 264.645 120.94 115.311 120.933 -1080.42 ENERGY: 2014700 6393.4632 12391.3379 5057.3052 264.4889 -113034.9055 927.6051 0.3304 0.0000 35272.0133 -52728.3616 309.0314 -88000.3749 -52541.9245 309.7683 -12070.6019 -19.8099 456406.3700 -24.5514 -24.7574 SMD 2014800 -23.4683 -3.52138 -13.4263 0 0 -93.3602 PRESSURE: 2014800 -11063 -114.299 -146.332 -114.299 -11973.9 -66.1127 -150.117 -73.761 -13185 GPRESSURE: 2014800 914.42 153.717 -75.6374 47.5932 321.713 43.4917 -42.2834 40.902 -949.358 PRESSAVG: 2014800 664.355 20.3455 80.408 20.3455 340.661 -65.0163 78.2018 -68.2932 -957.084 GPRESSAVG: 2014800 661.819 25.1749 79.4663 21.0483 342.368 -57.3655 81.1297 -64.315 -950.193 ENERGY: 2014800 6310.6200 12439.0420 5037.3401 247.8199 -112926.4548 992.7551 0.3117 0.0000 35220.5262 -52678.0399 308.5803 -87898.5660 -52490.5449 309.7688 -12073.9957 95.5917 455965.8622 15.9772 17.9978 SMD 2014900 -22.8231 -3.36773 -13.6427 0 0 -78.395 PRESSURE: 2014900 -11284.7 186.637 294.008 186.637 -12243.8 417.235 279.246 416.046 -13096.3 GPRESSURE: 2014900 1018.39 197.977 262.59 124.986 367.496 59.5999 189.242 320.585 -671.832 PRESSAVG: 2014900 763.039 16.2644 1.29049 16.2644 293.102 53.5631 -9.09921 46.7951 -1062.89 GPRESSAVG: 2014900 756.588 1.5933 -3.39444 13.6956 286.578 49.9126 -15.7226 52.2076 -1060.56 ENERGY: 2014900 6345.4326 12303.1077 5042.5566 234.2061 -113375.0748 1177.6646 0.8301 0.0000 35500.9384 -52770.3386 311.0371 -88271.2771 -52580.3149 310.1344 -12208.2867 238.0194 455226.2546 -2.2509 -5.7975 SMD 2015000 -23.1361 -2.97476 -13.4939 0 0 -88.8044 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2015000 -10902 32.0439 339.646 32.0439 -11868.1 -54.0467 333.181 -42.1233 -12681.3 GPRESSURE: 2015000 1024.56 40.2126 146.56 144.527 481.869 -125.856 188.426 -114.657 -655.768 PRESSAVG: 2015000 811.972 23.7366 110.118 23.7366 322.175 -63.0614 101.565 -58.2372 -1118.31 GPRESSAVG: 2015000 814.339 32.4926 109.285 20.2652 326.092 -61.5342 99.2188 -62.2115 -1119.89 TIMING: 2015000 CPU: 46895, 0.0231868/step Wall: 46895, 0.0231868/step, 25.6665 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2015000 6361.2146 12296.1694 5073.6799 238.4230 -113396.0065 1181.8338 1.7892 0.0000 35421.5582 -52821.3383 310.3417 -88242.8966 -52634.4627 310.0353 -11817.1428 283.5521 456073.7966 5.2792 6.8477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2015000 WRITING COORDINATES TO DCD FILE AT STEP 2015000 WRITING COORDINATES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART VELOCITIES SMD 2015100 -23.8168 -3.24456 -13.3955 0 0 -95.7075 PRESSURE: 2015100 -11452.7 133.13 -108.07 133.13 -12450.6 27.1511 -120.794 47.1372 -13329.3 GPRESSURE: 2015100 465.778 343.859 -55.089 206.333 -120.349 36.0414 -55.1456 98.3284 -1481.74 PRESSAVG: 2015100 686.462 20.5808 93.7197 20.5808 213.815 43.2603 82.2166 60.0424 -883.708 GPRESSAVG: 2015100 683.845 23.958 103.037 13.1891 217.098 33.5953 83.3278 53.6372 -890.511 ENERGY: 2015100 6328.8309 12301.5766 5002.2312 257.1527 -113061.8551 936.1563 2.2015 0.0000 35398.2555 -52835.4502 310.1375 -88233.7057 -52643.9813 309.7722 -12410.8938 -378.7694 457470.1470 5.5231 3.4773 SMD 2015200 -24.2768 -3.72576 -13.3666 0 0 -97.7823 PRESSURE: 2015200 -11366.7 186.808 393.541 186.808 -12152.7 -12.3131 372.457 13.0046 -13241.5 GPRESSURE: 2015200 725.223 172.405 378.189 154.267 227.351 -63.7313 220.716 9.05749 -1227.47 PRESSAVG: 2015200 682.73 -2.31255 58.0384 -2.31255 333.449 1.24356 39.7256 23.4352 -1018.55 GPRESSAVG: 2015200 688.862 -4.03378 51.4058 11.4397 327.884 14.8726 38.1682 22.6365 -1014.22 ENERGY: 2015200 6438.8011 12404.2520 5088.3327 258.3674 -113295.4930 1221.2288 4.3410 0.0000 35016.4962 -52863.6736 306.7928 -87880.1699 -52679.4413 309.6744 -12253.6501 -91.6332 456038.6696 -0.7906 0.8413 SMD 2015300 -24.2593 -3.85669 -13.7064 0 0 -74.2419 PRESSURE: 2015300 -11549.9 228.742 246.016 228.742 -12171.7 106.259 235.491 117.687 -13230.9 GPRESSURE: 2015300 605.047 293.214 103.228 236.133 326.445 -52.376 225.191 89.2381 -966.324 PRESSAVG: 2015300 685.711 67.1904 79.7717 67.1904 257.955 115.15 65.7929 130.59 -965.846 GPRESSAVG: 2015300 686.332 69.2547 79.4854 67.5631 253.204 114.49 73.7355 122.017 -966.123 ENERGY: 2015300 6368.1699 12285.2483 5081.4938 247.1977 -113265.5148 1182.8588 2.0828 0.0000 35303.8144 -52794.6491 309.3101 -88098.4635 -52612.1030 310.2131 -12317.4991 -11.6107 455526.1236 -7.3930 -8.8623 SMD 2015400 -24.119 -3.83316 -14.2274 0 0 -38.1164 PRESSURE: 2015400 -11361.9 412.42 388.575 412.42 -11816.4 -93.7322 378.298 -90.0953 -13072.5 GPRESSURE: 2015400 638.241 145.112 384.437 137.943 513.632 114.693 296.851 -179.989 -945.596 PRESSAVG: 2015400 726.551 -22.4119 85.1181 -22.4119 376.763 -12.5218 77.8497 -5.19496 -1154.01 GPRESSAVG: 2015400 722.546 -20.7847 86.3546 -29.5589 385.379 -18.7929 75.0526 7.51087 -1154.68 ENERGY: 2015400 6368.9721 12394.6457 5122.4557 242.0161 -113149.3870 1098.7151 0.5252 0.0000 35119.2178 -52802.8395 307.6927 -87922.0572 -52614.6371 310.1411 -12083.6402 68.7588 455539.5625 -16.8973 -15.5836 SMD 2015500 -24.2817 -3.47939 -13.7703 0 0 -69.9426 PRESSURE: 2015500 -11489.9 96.7946 97.7966 96.7946 -11943.4 -306.862 98.626 -309.415 -13161.2 GPRESSURE: 2015500 465.825 149.926 62.7897 98.5325 331.239 -289.943 5.62668 -237.369 -1208.76 PRESSAVG: 2015500 759.123 -17.2494 152.846 -17.2494 304.612 -47.0591 149.297 -45.8522 -952.76 GPRESSAVG: 2015500 767.166 -24.2469 154.363 -1.49978 293.703 -38.6074 142.028 -46.8248 -954.942 ENERGY: 2015500 6333.6659 12220.8772 5075.9794 242.2670 -113167.0493 1173.5918 0.5103 0.0000 35290.6119 -52829.5457 309.1944 -88120.1577 -52640.1243 309.4546 -12198.1734 -137.2309 456581.9420 36.9919 35.3091 SMD 2015600 -24.2792 -3.07524 -13.206 0 0 -109.219 PRESSURE: 2015600 -11032.1 -317.744 203.146 -317.744 -12199.1 187.302 204.703 189.912 -12830.3 GPRESSURE: 2015600 1167.58 -167.707 -109.541 -124.213 198.58 245.14 -40.4806 230.521 -698.664 PRESSAVG: 2015600 755.475 -1.48948 140.224 -1.48948 260.148 103.15 140.243 100.774 -1011.79 GPRESSAVG: 2015600 749.933 11.0761 140.238 -3.86071 266.363 92.186 139.295 99.9498 -1005.08 ENERGY: 2015600 6427.3994 12146.2704 5048.3301 254.0254 -113265.9792 1257.4372 1.1050 0.0000 35441.8027 -52689.6090 310.5190 -88131.4117 -52512.0231 310.1652 -12020.4891 222.4997 456475.7258 1.2780 3.7390 SMD 2015700 -24.1862 -2.74855 -13.0873 0 0 -117.539 PRESSURE: 2015700 -11110.2 -313.236 -57.435 -313.236 -12164.5 -296.067 -47.3156 -286.779 -13176.4 GPRESSURE: 2015700 882.148 -107.671 -261.436 -99.5962 2.55707 -280.094 -161.551 -222.597 -1038.9 PRESSAVG: 2015700 812.748 -41.5933 159.976 -41.5933 236.233 22.7329 168.272 28.2579 -1052.42 GPRESSAVG: 2015700 813.051 -41.6665 157.89 -41.6764 235.17 16.0809 177.309 29.3942 -1056.57 ENERGY: 2015700 6450.4345 12252.0030 5053.6617 254.5971 -113432.1594 1447.7068 2.2068 0.0000 35263.9780 -52707.5715 308.9610 -87971.5494 -52524.2562 309.6578 -12150.3700 -51.3986 456964.0129 -1.1457 -2.7843 SMD 2015800 -23.7654 -3.24748 -13.3321 0 0 -100.602 PRESSURE: 2015800 -11466.1 -212.447 82.6421 -212.447 -12302.5 40.7557 86.108 49.9461 -13548.4 GPRESSURE: 2015800 527.607 -105.747 136.183 -134.66 115.353 134.453 79.4234 -66.8086 -1523.74 PRESSAVG: 2015800 700.264 -32.3083 75.7216 -32.3083 289.318 7.8798 83.6952 20.7467 -1038.41 GPRESSAVG: 2015800 695.677 -45.0835 78.7177 -32.7616 289.745 16.5368 79.8324 17.5866 -1035.23 ENERGY: 2015800 6441.7166 12254.8176 5026.5071 258.8786 -113107.6196 954.5967 1.1315 0.0000 35443.4769 -52726.4947 310.5337 -88169.9716 -52539.8493 309.9684 -12439.0034 -293.5934 458264.3938 -16.2752 -16.6042 SMD 2015900 -23.2974 -3.69183 -13.4513 0 0 -92.3878 PRESSURE: 2015900 -11773.3 -443.748 267.053 -443.748 -11983.5 -12.8845 261.218 -6.24964 -13161.1 GPRESSURE: 2015900 860.619 -439.82 225.483 -363.772 375.595 270.911 178.649 41.8889 -981.802 PRESSAVG: 2015900 845.913 -122.391 126.621 -122.391 322.07 90.1202 120.113 97.9813 -1081.83 GPRESSAVG: 2015900 848.945 -124.208 122.433 -127.243 318.642 93.8307 128.004 95.194 -1081.45 ENERGY: 2015900 6452.7836 12296.0396 5051.1050 259.5578 -113418.5986 1295.4489 2.3594 0.0000 35327.1812 -52734.1229 309.5148 -88061.3042 -52554.8093 310.3258 -12305.9705 84.8043 454832.8339 28.7192 28.7131 SMD 2016000 -23.5026 -4.03214 -13.6884 0 0 -75.9841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2016000 -11350.4 -334.028 429.742 -334.028 -11781.8 -23.4225 430.255 -8.41249 -13217.2 GPRESSURE: 2016000 845.795 -116.76 347.741 -178.867 567.35 154.145 272.177 146.182 -1164.06 PRESSAVG: 2016000 718.536 -21.9221 178.496 -21.9221 349.671 66.8209 178.648 72.8643 -1071.49 GPRESSAVG: 2016000 725.826 -18.9643 169.501 -23.3129 347.972 69.8881 179.575 76.4053 -1075.72 TIMING: 2016000 CPU: 46918.1, 0.0231318/step Wall: 46918.1, 0.0231318/step, 25.5992 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2016000 6324.2029 12212.0605 5112.6724 258.3127 -113249.8896 1076.1580 2.3084 0.0000 35507.6330 -52756.5416 311.0958 -88264.1746 -52570.1375 311.2813 -12116.4929 83.0269 455756.4788 -1.0930 -0.6394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2016000 WRITING COORDINATES TO DCD FILE AT STEP 2016000 WRITING COORDINATES TO RESTART FILE AT STEP 2016000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2016000 FINISHED WRITING RESTART VELOCITIES SMD 2016100 -23.3943 -3.85251 -13.7248 0 0 -73.5209 PRESSURE: 2016100 -11728.2 33.0948 64.9773 33.0948 -12141.2 57.4153 56.2104 78.3417 -13280.3 GPRESSURE: 2016100 328.993 12.171 120.84 94.876 121.177 355.134 139.802 -61.8416 -1208.45 PRESSAVG: 2016100 747.552 -4.50578 113.013 -4.50578 329.481 70.2619 113.253 84.7037 -1121.47 GPRESSAVG: 2016100 741.472 1.77045 120.783 2.56189 340.383 68.9895 112.284 81.9688 -1121.27 ENERGY: 2016100 6360.8613 12149.7467 5091.1511 268.5699 -113229.7446 1067.0503 3.0350 0.0000 35616.8845 -52672.4460 312.0530 -88289.3304 -52482.7218 309.7240 -12383.2270 -252.7615 455250.7930 -14.8136 -13.1380 SMD 2016200 -23.4222 -3.78238 -13.3859 0 0 -97.1391 PRESSURE: 2016200 -11693.7 194.225 99.6261 194.225 -11867.3 -64.7231 98.3413 -48.7971 -13490.9 GPRESSURE: 2016200 708.096 47.2532 238.333 -77.7922 228.854 59.9617 164.718 86.6062 -1224.02 PRESSAVG: 2016200 835.014 4.99004 47.4323 4.99004 329.456 198.097 39.2263 215.616 -1170.57 GPRESSAVG: 2016200 835.505 1.18398 53.3523 -8.77553 325.587 202.112 37.3906 219.535 -1165.63 ENERGY: 2016200 6361.6789 12215.2296 5116.8569 259.6785 -113299.4296 1177.5178 2.6454 0.0000 35512.0247 -52653.7979 311.1343 -88165.8226 -52473.2387 310.6027 -12350.6552 -95.6897 455058.5040 -2.0344 -1.5143 LDB: ============= START OF LOAD BALANCING ============== 46967.1 LDB: ============== END OF LOAD BALANCING =============== 46967.1 SMD 2016300 -23.5308 -4.09389 -13.1996 0 0 -110.151 PRESSURE: 2016300 -11541.2 -176.045 353.364 -176.045 -11571.8 -72.9593 353.294 -66.5764 -13210.8 GPRESSURE: 2016300 840.109 7.8124 304.774 -22.1773 601.379 25.3561 272.103 143.799 -911.298 PRESSAVG: 2016300 839.099 -59.6996 75.1321 -59.6996 384.242 38.2784 71.076 48.3578 -1257.75 GPRESSAVG: 2016300 836.672 -54.7172 63.0651 -58.0797 380.332 26.3908 77.8737 47.0383 -1252.36 ENERGY: 2016300 6453.0628 12346.5266 5100.2735 248.3056 -113542.3135 1415.9826 1.2596 0.0000 35347.2555 -52629.6473 309.6907 -87976.9028 -52448.6797 310.1411 -12107.9532 176.7303 455610.2581 -11.4706 -11.7843 LDB: ============= START OF LOAD BALANCING ============== 46969.4 LDB: TIME 46969.4 LOAD: AVG 1.54106 MAX 1.57715 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25771 LDB: TIME 46969.4 LOAD: AVG 1.54106 MAX 1.57715 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25771 LDB: ============== END OF LOAD BALANCING =============== 46969.4 SMD 2016400 -23.909 -4.12559 -13.2347 0 0 -107.783 PRESSURE: 2016400 -11172.1 -138.393 196.212 -138.393 -11674.2 -72.3123 195.113 -68.4994 -13377.2 GPRESSURE: 2016400 858.086 0.575076 217.521 -8.14958 685.704 -122.617 230.573 -79.918 -1059.02 PRESSAVG: 2016400 829.085 33.8853 15.0961 33.8853 458.768 -28.7018 18.9016 -25.6972 -1378.96 GPRESSAVG: 2016400 822.959 39.4637 24.8112 38.783 449.87 -26.6823 11.4316 -24.922 -1379.89 ENERGY: 2016400 6328.8038 12312.5623 5070.4999 265.6975 -113512.3447 1298.7131 1.1041 0.0000 35664.5334 -52570.4307 312.4705 -88234.9640 -52380.7352 310.2763 -12074.4958 161.5896 456136.4846 -30.3695 -35.6874 SMD 2016500 -23.9921 -3.76205 -13.7776 0 0 -70.1292 PRESSURE: 2016500 -11227.7 150.372 -184.314 150.372 -11931.9 6.65378 -184.996 20.314 -13243.6 GPRESSURE: 2016500 767.422 297.791 -66.0493 65.5719 343.162 121.073 65.7936 -85.3896 -928.66 PRESSAVG: 2016500 771.966 42.2137 63.5864 42.2137 475.526 -35.6278 63.6966 -25.5293 -1234.97 GPRESSAVG: 2016500 769.611 34.5002 72.8237 46.5408 481.838 -36.7149 58.956 -29.1046 -1241.81 ENERGY: 2016500 6424.0637 12392.6419 5070.5588 236.3913 -113310.8271 1265.2154 0.8503 0.0000 35273.5839 -52647.5217 309.0452 -87921.1056 -52460.5770 311.0939 -12134.4288 60.6415 455453.1800 4.1744 3.2137 SMD 2016600 -23.7136 -3.49998 -14.2848 0 0 -34.9618 PRESSURE: 2016600 -11455.2 -57.0237 214.766 -57.0237 -12003.3 195.905 215.735 194.601 -13529 GPRESSURE: 2016600 591.586 -121.977 112.95 -95.9686 24.5001 92.8136 135.024 267.312 -1449.71 PRESSAVG: 2016600 785.329 26.3034 151.494 26.3034 484.742 48.4064 148.294 54.7229 -1322.98 GPRESSAVG: 2016600 799.368 14.4169 134.103 32.7387 486.769 42.6179 161.588 56.0509 -1330.14 ENERGY: 2016600 6335.5304 12252.2729 5087.3027 253.4779 -112955.9785 1058.9919 0.9323 0.0000 35252.7643 -52714.7062 308.8628 -87967.4705 -52531.3878 310.4113 -12329.1734 -277.8752 456782.6146 -17.6360 -14.6693 SMD 2016700 -23.369 -3.29317 -14.6865 0 0 -7.12126 PRESSURE: 2016700 -11378 -151.807 233.748 -151.807 -11991.6 213.159 226.61 202.546 -13757.9 GPRESSURE: 2016700 832.687 -215.422 114.226 -182.717 195.358 137.206 105.747 1.94655 -1389.82 PRESSAVG: 2016700 841.928 -72.8543 164.024 -72.8543 412.218 83.0934 157.392 73.759 -1229.94 GPRESSAVG: 2016700 840.815 -78.6954 166.463 -77.7887 408.199 94.4194 146.364 71.1471 -1225.2 ENERGY: 2016700 6389.4310 12292.1465 5000.4236 243.3673 -112996.1653 935.8357 0.9819 0.0000 35377.1104 -52756.8690 309.9522 -88133.9794 -52573.2225 310.1110 -12375.8709 -120.5928 455961.1226 8.0694 7.9379 SMD 2016800 -22.9925 -3.37196 -14.8154 0 -0 1.76614 PRESSURE: 2016800 -11535.5 -2.22939 497.631 -2.22939 -11753.4 -54.9125 484.651 -65.1287 -13611.9 GPRESSURE: 2016800 1016.57 52.7045 365.947 149.261 709.859 -53.1042 209.976 -79.9986 -1297.12 PRESSAVG: 2016800 886.256 -37.2316 103.943 -37.2316 338.048 24.3349 92.7766 12.102 -1256.11 GPRESSAVG: 2016800 873.819 -26.5325 106.125 -39.2412 349.281 28.5817 95.5448 24.076 -1254.28 ENERGY: 2016800 6371.4749 12306.0511 5061.9187 276.5199 -113426.0871 1396.6192 1.4779 0.0000 35161.3545 -52850.6710 308.0619 -88012.0255 -52674.6025 310.0460 -12300.2733 143.1032 455300.0595 -10.6026 -10.3928 SMD 2016900 -22.8408 -3.03247 -15.6046 0 -0 56.5273 PRESSURE: 2016900 -11597.4 -152.431 180.04 -152.431 -11837.9 158.748 163.814 146.786 -13232.6 GPRESSURE: 2016900 555.743 -69.2551 -22.9607 -69.3961 363.902 -112.23 140.971 161.911 -1374.75 PRESSAVG: 2016900 851.907 71.4936 -24.5159 71.4936 417.49 73.9774 -40.2377 62.4116 -1288.94 GPRESSAVG: 2016900 851.862 71.1945 -18.8175 70.9681 417.056 74.6146 -38.7852 56.0896 -1286.25 ENERGY: 2016900 6314.3545 12284.8562 5052.7919 253.9538 -113195.0390 1179.9594 1.7020 0.0000 35356.2084 -52751.2128 309.7691 -88107.4212 -52556.1684 309.5317 -12222.6392 -151.7017 455437.8679 -6.5131 -5.7787 SMD 2017000 -22.0826 -3.30253 -15.0911 0 -0 20.7841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2017000 -11226.9 138.055 138.169 138.055 -11807.5 221.77 124.757 213.175 -12759.7 GPRESSURE: 2017000 863.214 8.09339 112.307 187.457 210.085 262.916 -13.8857 -21.8394 -882.758 PRESSAVG: 2017000 823.113 10.5433 66.8301 10.5433 237.829 13.5204 53.8625 2.92852 -1001.84 GPRESSAVG: 2017000 830.385 13.7592 69.8493 8.67272 232.397 7.02986 46.2459 4.02331 -1009.39 TIMING: 2017000 CPU: 46941.2, 0.0230471/step Wall: 46941.2, 0.0230471/step, 25.499 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2017000 6305.0723 12465.8811 5078.6611 263.6358 -113487.7043 1251.6789 1.7615 0.0000 35489.4824 -52631.5311 310.9368 -88121.0135 -52453.3275 310.4819 -11931.3532 63.5135 455496.6744 19.7007 17.7963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2017000 WRITING COORDINATES TO DCD FILE AT STEP 2017000 WRITING COORDINATES TO RESTART FILE AT STEP 2017000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2017000 FINISHED WRITING RESTART VELOCITIES SMD 2017100 -22.5941 -3.33441 -14.5322 0 0 -18.1213 PRESSURE: 2017100 -11190.7 -134.034 -252.931 -134.034 -12297 187.805 -258.626 178.514 -13565.7 GPRESSURE: 2017100 972.546 -221.946 -218.016 101.429 -56.1291 39.4041 -120.287 63.3643 -1366.01 PRESSAVG: 2017100 807.527 -42.7425 13.1491 -42.7425 268.526 77.7287 7.79601 69.9945 -1133.51 GPRESSAVG: 2017100 807.832 -44.8128 15.2354 -36.5875 265.957 86.5641 13.3247 62.7736 -1128.42 ENERGY: 2017100 6351.4041 12292.0753 5078.5570 252.6902 -113220.5537 1180.4747 1.0146 0.0000 35322.6354 -52741.7023 309.4750 -88064.3377 -52561.3563 310.7482 -12351.1643 -149.8628 455798.7385 -19.1520 -18.2097 SMD 2017200 -23.2082 -3.30895 -13.6762 0 0 -77.6646 PRESSURE: 2017200 -10296.9 -123.002 205.443 -123.002 -11433.6 -493.933 210.401 -498.356 -12347.8 GPRESSURE: 2017200 1437.96 -187.95 161.322 -37.2574 857.043 -354.116 152.718 -294.225 -471.197 PRESSAVG: 2017200 867.905 30.3061 60.3488 30.3061 307.658 -12.5567 61.2753 -17.7105 -1137.94 GPRESSAVG: 2017200 859.524 36.4242 61.1566 28.3018 318.889 -15.9184 43.4659 -12.8833 -1138.06 ENERGY: 2017200 6347.5198 12398.5193 5069.0539 228.4186 -113493.8355 1508.6216 1.5178 0.0000 35100.2435 -52839.9410 307.5265 -87940.1845 -52660.2856 309.9620 -11359.4419 607.9341 454729.8648 12.5407 13.4499 SMD 2017300 -23.3064 -2.66992 -13.5134 0 0 -89.0424 PRESSURE: 2017300 -10542.2 160.212 -121.821 160.212 -11618 -169.871 -121.632 -180.11 -12959.1 GPRESSURE: 2017300 1351.32 -46.9184 14.2509 -98.6376 810.025 16.4069 -133.479 -47.9622 -846.414 PRESSAVG: 2017300 713.807 29.2868 165.46 29.2868 338.676 -31.0431 171.54 -35.6738 -1078.5 GPRESSAVG: 2017300 720.275 31.6202 164.772 24.1141 334.358 -32.205 178.912 -32.4896 -1082.16 ENERGY: 2017300 6346.3186 12300.0364 5036.9868 244.5030 -113548.3051 1573.9611 2.0093 0.0000 35244.7936 -52799.6963 308.7930 -88044.4899 -52614.1563 309.6147 -11706.4462 438.3108 454278.2820 -8.6723 -9.1747 SMD 2017400 -23.4274 -2.58064 -14.2415 0 0 -38.5257 PRESSURE: 2017400 -11221.9 -245.272 132.684 -245.272 -11613.1 -136.98 122.227 -150.972 -13133.8 GPRESSURE: 2017400 1005.59 -256.648 39.1391 -361.86 683.419 109.889 101.51 120.828 -826.489 PRESSAVG: 2017400 873.79 16.0569 140.23 16.0569 266.039 -44.0019 137.63 -54.8267 -1153.71 GPRESSAVG: 2017400 883.659 7.33594 132.253 9.31995 261.757 -48.3922 145.102 -52.6286 -1149.23 ENERGY: 2017400 6290.8430 12223.5893 5070.0258 256.1855 -113336.0415 1383.0016 2.1150 0.0000 35274.6135 -52835.6678 309.0542 -88110.2812 -52650.7745 309.7982 -11989.5857 287.5061 454554.8402 -4.6271 -1.2723 SMD 2017500 -23.3625 -3.13149 -14.7606 0 0 -2.52766 PRESSURE: 2017500 -11461.5 -284.657 276.224 -284.657 -11911.6 -375.703 262.15 -378.095 -13017.3 GPRESSURE: 2017500 420.859 -79.8255 201.574 -73.2901 469.631 -155.239 50.9839 -289.293 -1157.29 PRESSAVG: 2017500 831.535 -74.0165 147.327 -74.0165 205.768 -28.1457 135.467 -34.3823 -993.788 GPRESSAVG: 2017500 823.718 -70.6084 149.502 -63.6306 205.233 -22.4537 132.114 -43.036 -1001.59 ENERGY: 2017500 6308.8140 12255.7057 5035.0418 258.9288 -113004.3290 1086.2864 1.4828 0.0000 35299.2660 -52758.8035 309.2702 -88058.0696 -52567.7593 308.9416 -12130.1391 -88.9343 455961.9632 14.5049 9.1219 SMD 2017600 -23.392 -3.84757 -15.2377 0 -0 30.5505 PRESSURE: 2017600 -11730.3 -112.271 -1.32176 -112.271 -12600.6 53.0678 -17.4864 48.274 -13413.2 GPRESSURE: 2017600 413.465 114.714 -41.4146 -58.3519 -160.758 279.698 1.23448 -44.3837 -1365.29 PRESSAVG: 2017600 797.645 6.65031 115.683 6.65031 231.257 -51.6519 102.295 -55.7632 -1042.95 GPRESSAVG: 2017600 797.95 9.43665 114.271 10.2818 237.16 -48.6915 103.194 -49.4972 -1038.5 ENERGY: 2017600 6322.7902 12378.3671 5047.9758 252.0931 -112875.5463 922.0255 1.1348 0.0000 35231.6333 -52719.5264 308.6777 -87951.1597 -52533.0037 309.5402 -12581.3732 -370.8603 456515.3207 -4.6841 -1.1312 SMD 2017700 -23.5544 -3.96284 -15.6573 0 -0 59.6305 PRESSURE: 2017700 -11787.2 -192.603 243.981 -192.603 -11773.8 59.266 226.624 58.7033 -13232.9 GPRESSURE: 2017700 414.923 -111.228 81.6453 -152.494 299.933 -42.582 221.28 214.997 -960.961 PRESSAVG: 2017700 691.602 -55.9577 136.424 -55.9577 399.026 -102.91 116.597 -106.04 -1089.09 GPRESSAVG: 2017700 696.039 -50.8509 144.449 -65.3683 398.547 -110.583 125.676 -107.668 -1083.83 ENERGY: 2017700 6419.4632 12102.7909 5060.7887 262.1983 -113306.3129 1250.7880 1.3544 0.0000 35467.0589 -52741.8704 310.7403 -88208.9293 -52550.0098 310.2330 -12264.6145 -82.0350 455353.7753 0.5118 3.5856 SMD 2017800 -23.2815 -3.72491 -15.3087 0 -0 35.3449 PRESSURE: 2017800 -11742.7 -228.078 -132.42 -228.078 -11712.9 60.9762 -145.541 60.9909 -13075.7 GPRESSURE: 2017800 696.128 -150.756 -136.174 -119.669 369.21 26.914 -332.481 263.976 -809.804 PRESSAVG: 2017800 751.537 -0.1359 131.048 -0.1359 421.679 -8.5027 117.061 -7.96805 -1115.34 GPRESSAVG: 2017800 753.595 -6.83798 123.886 -1.09145 412.737 -9.16152 111.227 -3.22702 -1120.1 ENERGY: 2017800 6390.0565 12201.9271 5016.5603 257.4106 -113116.6416 1183.7122 1.3334 0.0000 35324.9569 -52740.6846 309.4953 -88065.6415 -52555.6108 310.3657 -12177.0946 85.1782 455247.5558 19.2932 15.4106 SMD 2017900 -22.7874 -2.84462 -14.8566 0 -0 3.86027 PRESSURE: 2017900 -11300.3 120.336 144.067 120.336 -11754.3 -25.8257 126.904 -30.735 -13342.8 GPRESSURE: 2017900 788.765 176.462 -42.1766 92.7248 568.631 4.23203 43.088 -110.348 -779.292 PRESSAVG: 2017900 655.1 15.518 -3.35331 15.518 418.574 -77.3956 -16.9073 -78.7205 -1156.02 GPRESSAVG: 2017900 648.761 11.5402 -8.70008 24.808 423.955 -73.5745 -16.0824 -93.1312 -1156.95 ENERGY: 2017900 6433.7345 12255.4943 5022.3451 245.4131 -113444.8671 1265.5190 2.3057 0.0000 35399.8937 -52820.1618 310.1519 -88220.0555 -52631.5894 309.5970 -12132.4620 192.7011 454924.5904 -27.4481 -28.0781 SMD 2018000 -22.9224 -1.8809 -14.5179 0 0 -19.7413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2018000 -11227.5 373.149 95.0369 373.149 -11510.4 -468.737 79.0828 -483.24 -14044.1 GPRESSURE: 2018000 523.851 473.085 110.756 231.806 266.663 -317.893 152.414 -106.605 -1710.44 PRESSAVG: 2018000 791.211 61.1896 79.6083 61.1896 400.623 -100.265 63.0811 -109.741 -1120.45 GPRESSAVG: 2018000 784.991 63.4614 78.8921 60.4186 395.975 -98.1426 59.5895 -105.305 -1119.88 TIMING: 2018000 CPU: 46964.3, 0.0231537/step Wall: 46964.3, 0.0231537/step, 25.6105 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2018000 6436.5333 12325.2602 5083.5395 238.7559 -113042.9812 965.1479 1.8068 0.0000 35166.7764 -52825.1612 308.1094 -87991.9376 -52643.6087 310.4596 -12260.6932 -306.6426 455707.3550 23.7961 20.3629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2018000 WRITING COORDINATES TO DCD FILE AT STEP 2018000 WRITING COORDINATES TO RESTART FILE AT STEP 2018000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2018000 FINISHED WRITING RESTART VELOCITIES SMD 2018100 -23.6248 -1.93119 -14.2245 0 0 -40.1945 PRESSURE: 2018100 -11704.9 681.904 180.279 681.904 -11775.8 332.431 158.839 317.253 -13371.2 GPRESSURE: 2018100 667.737 397.114 43.8301 467.678 524.957 220.631 157.63 158.292 -1294.68 PRESSAVG: 2018100 718.791 103.742 56.0748 103.742 400.789 17.6968 37.25 4.55857 -1196.77 GPRESSAVG: 2018100 724.147 101.416 64.2867 103.205 404.439 7.43082 37.5493 14.8699 -1194.96 ENERGY: 2018100 6515.2562 12196.0625 5034.5586 247.0695 -113224.9720 1080.9253 1.8354 0.0000 35294.9563 -52854.3081 309.2325 -88149.2644 -52674.7406 310.0932 -12283.9588 -33.9957 455401.0159 -25.7313 -22.1249 SMD 2018200 -23.9216 -2.27787 -14.1137 0 0 -47.9601 PRESSURE: 2018200 -11651.2 -52.5476 24.126 -52.5476 -12255.8 -1.47674 8.50424 -16.9217 -13917.9 GPRESSURE: 2018200 343.667 -42.7572 -99.0864 42.7274 136.998 37.4639 22.2101 -84.707 -1599.7 PRESSAVG: 2018200 818.45 66.7978 32.7185 66.7978 386.933 -34.9956 14.0162 -51.889 -1167.8 GPRESSAVG: 2018200 823.335 67.151 13.9823 55.5948 398.956 -25.8468 18.4578 -66.5133 -1167.63 ENERGY: 2018200 6425.2394 12250.7564 5121.0865 248.4536 -113219.8003 994.3444 1.3410 0.0000 35342.8015 -52835.7775 309.6516 -88178.5789 -52649.7089 309.4722 -12608.2742 -373.0129 454787.3982 12.5278 18.2193 SMD 2018300 -23.6257 -2.55919 -13.9815 0 0 -57.2189 PRESSURE: 2018300 -11371.1 223.364 137.467 223.364 -11794.4 -127.465 138.434 -144.021 -12685.1 GPRESSURE: 2018300 835.322 110.575 154.45 82.9348 498.71 15.681 21.6437 -53.9789 -867.198 PRESSAVG: 2018300 843.188 63.8016 101.86 63.8016 294.027 -61.4157 96.7859 -76.5718 -1169.9 GPRESSAVG: 2018300 837.21 68.3022 110.444 64.4799 282.59 -65.0286 88.7774 -63.7279 -1163.43 ENERGY: 2018300 6422.2005 12336.4045 5035.7294 270.2469 -113532.3304 1331.6631 0.9435 0.0000 35346.9758 -52788.1667 309.6882 -88135.1424 -52601.4895 309.8158 -11950.2260 155.6112 454544.2898 -10.8944 -14.5433 SMD 2018400 -23.288 -2.93139 -14.1496 0 0 -45.6037 PRESSURE: 2018400 -11549.9 -145.795 -112.652 -145.795 -12014.9 -76.2399 -119.176 -85.8005 -12422.9 GPRESSURE: 2018400 1054.7 -187.276 -55.8688 -0.121099 456.684 218.533 -11.6448 20.4407 -569.935 PRESSAVG: 2018400 766.007 5.6797 -13.1369 5.6797 261.683 3.86358 -14.6313 -7.65318 -998.721 GPRESSAVG: 2018400 776.929 16.2598 -3.68639 11.0144 261.148 5.33971 -6.26361 -9.44082 -1005.9 ENERGY: 2018400 6422.5185 12247.5874 5012.3920 249.7534 -113481.6138 1319.0160 0.7719 0.0000 35359.3496 -52870.2251 309.7966 -88229.5747 -52685.1601 310.2941 -11995.9078 313.8163 454603.5150 9.6564 10.7248 SMD 2018500 -23.4511 -3.10214 -14.2633 0 0 -37.7773 PRESSURE: 2018500 -11695 -106.206 267.604 -106.206 -12267.1 -201.37 263.653 -201.886 -13105.7 GPRESSURE: 2018500 718.551 84.195 309.599 -23.5123 337.777 -68.5931 242.072 -53.8249 -853.815 PRESSAVG: 2018500 785.746 1.42144 18.4779 1.42144 336.396 -50.4112 12.3711 -56.5863 -1146.46 GPRESSAVG: 2018500 774.103 -6.19308 15.1233 4.00391 337.153 -52.8941 19.6013 -65.4404 -1142.02 ENERGY: 2018500 6474.7921 12317.3873 5062.4485 255.4088 -113603.1813 1404.6022 0.9915 0.0000 35181.8345 -52905.7164 308.2414 -88087.5509 -52721.3202 309.1434 -12355.9495 67.5040 454720.6030 -8.1078 -10.2563 SMD 2018600 -23.5065 -3.26024 -13.9232 0 0 -61.4777 PRESSURE: 2018600 -11729.5 -51.6608 145.864 -51.6608 -11639 126.413 132.693 130.487 -13178.9 GPRESSURE: 2018600 437.74 -54.3201 82.1426 138.262 676.977 230.45 233.406 68.1564 -1036.61 PRESSAVG: 2018600 714.642 16.3393 100.257 16.3393 417.489 22.8625 91.6473 23.845 -1168.5 GPRESSAVG: 2018600 708.686 6.70617 100.084 17.1097 414.575 17.7252 84.5843 27.8639 -1175.02 ENERGY: 2018600 6494.1625 12344.9493 5028.6192 246.1687 -113166.9227 1060.4553 1.6571 0.0000 35110.5948 -52880.3156 307.6172 -87990.9104 -52695.9249 309.3593 -12182.4868 26.0339 455454.9185 -12.1235 -17.2539 SMD 2018700 -23.6692 -3.12548 -14.0302 0 0 -54.1084 PRESSURE: 2018700 -11798 -2.45837 472.516 -2.45837 -11986.8 -298.889 461.456 -290.44 -13977.4 GPRESSURE: 2018700 387.615 112.157 420.827 69.0464 238.217 -154.285 341.8 -289.345 -1419.89 PRESSAVG: 2018700 741.935 81.5387 116.648 81.5387 451.642 72.8042 105.398 78.9666 -1133.04 GPRESSAVG: 2018700 744.35 90.1848 114.685 75.7429 444.896 77.3801 104.905 82.6203 -1121.32 ENERGY: 2018700 6377.9507 12402.7394 5056.4773 254.1859 -113309.4237 1039.8392 1.4448 0.0000 35311.8620 -52864.9242 309.3806 -88176.7862 -52671.7819 309.2429 -12587.3958 -264.6847 455957.1317 20.1804 22.6415 SMD 2018800 -23.5366 -3.0746 -14.1021 0 0 -49.1812 PRESSURE: 2018800 -11195.7 127.58 -44.9843 127.58 -11854.1 -457.222 -54.0586 -443.832 -13128.4 GPRESSURE: 2018800 854.237 201.912 -155.688 165.277 228.268 -243.647 -139.235 -305.475 -901.092 PRESSAVG: 2018800 736.313 22.6326 113.396 22.6326 443.9 -53.4066 100.064 -43.3134 -1170.9 GPRESSAVG: 2018800 733.992 21.0805 115.425 19.3776 453.894 -60.3411 95.4775 -46.3487 -1173.24 ENERGY: 2018800 6371.3111 12203.3353 5051.4071 243.1752 -113240.8992 1156.9911 1.0046 0.0000 35315.0919 -52898.5829 309.4089 -88213.6747 -52705.2149 309.6919 -12059.4074 60.4713 456530.0777 3.1027 4.8835 SMD 2018900 -23.4755 -3.04986 -14.5381 0 0 -18.9582 PRESSURE: 2018900 -11712.7 138.114 543.931 138.114 -11429.6 -145.294 533.087 -142.355 -12858.8 GPRESSURE: 2018900 512.633 37.925 396.779 218.939 433.892 3.84217 236.922 31.2231 -893.116 PRESSAVG: 2018900 648.111 62.6228 185.69 62.6228 505.997 -30.3625 176.226 -22.0143 -1123.14 GPRESSAVG: 2018900 662.022 56.6732 178.192 70.0556 505.987 -28.0066 177.271 -29.9481 -1136.34 ENERGY: 2018900 6411.7300 12351.9141 5031.3239 252.8891 -113867.4324 1414.7862 1.0559 0.0000 35452.1449 -52951.5884 310.6096 -88403.7332 -52757.8707 310.0848 -12000.3372 17.8033 455391.1991 10.3237 10.5568 SMD 2019000 -23.3811 -3.12406 -14.679 0 0 -9.23865 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2019000 -11912.5 -245.53 3.71445 -245.53 -11879.8 -274.294 3.181 -280.125 -13066.4 GPRESSURE: 2019000 415.747 72.9456 29.5441 117.933 271.916 -224.404 -80.5127 -97.8393 -1181.67 PRESSAVG: 2019000 717.87 -23.9305 43.0537 -23.9305 446.633 -121.44 34.803 -123.505 -1085.48 GPRESSAVG: 2019000 709.455 -22.9749 45.66 -23.3258 453.396 -111.703 24.0347 -113.741 -1076.34 TIMING: 2019000 CPU: 46987.5, 0.0231425/step Wall: 46987.5, 0.0231425/step, 25.5917 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2019000 6392.8076 12178.0005 5096.6678 238.4099 -113552.9640 1299.1996 1.0214 0.0000 35467.7917 -52879.0656 310.7467 -88346.8573 -52680.6920 310.4605 -12286.2048 -164.6705 455595.5820 26.3422 28.8377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2019000 WRITING COORDINATES TO DCD FILE AT STEP 2019000 WRITING COORDINATES TO RESTART FILE AT STEP 2019000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2019000 FINISHED WRITING RESTART VELOCITIES SMD 2019100 -23.0772 -3.18334 -15.025 0 -0 14.7281 PRESSURE: 2019100 -11238.5 -159.252 -46.9856 -159.252 -11764.8 50.3952 -52.6145 52.7803 -13120.8 GPRESSURE: 2019100 1023.73 21.4683 30.6868 -6.84907 315.441 42.5119 6.20586 73.3323 -1053.02 PRESSAVG: 2019100 699.593 47.4786 -86.9168 47.4786 293.594 21.8731 -90.4941 19.4375 -1048.46 GPRESSAVG: 2019100 700.692 39.624 -86.2824 57.7487 291.184 7.99732 -71.0686 18.0229 -1051.37 ENERGY: 2019100 6441.0061 12311.0550 5059.3639 258.3286 -113339.2470 1146.6378 0.8700 0.0000 35200.1412 -52921.8444 308.4017 -88121.9855 -52736.2754 309.8992 -12041.3776 95.3835 455635.8436 -18.4243 -19.8321 SMD 2019200 -23.1749 -3.00739 -15.4575 0 -0 44.7076 PRESSURE: 2019200 -11389.8 -240.45 265.726 -240.45 -11459.3 -317.113 252.021 -311.837 -12679.5 GPRESSURE: 2019200 925.733 -230.096 129.613 -152.6 743.444 -154.453 139.952 -243.871 -413.33 PRESSAVG: 2019200 718.193 55.2565 66.3985 55.2565 396.111 -7.03958 56.1243 -3.21162 -1043.43 GPRESSAVG: 2019200 717.808 66.6179 61.7207 46.6675 379.855 4.5109 59.5483 -4.96247 -1035.11 ENERGY: 2019200 6485.4914 12237.5678 5009.8796 264.1030 -113512.5784 1518.2088 0.4026 0.0000 35137.7278 -52859.1972 307.8549 -87996.9250 -52670.5798 309.8376 -11842.8871 418.6157 455708.2120 23.6246 20.8522 SMD 2019300 -23.3985 -3.31563 -15.4439 0 -0 43.6985 PRESSURE: 2019300 -11506.4 -120.576 -191.566 -120.576 -12343.6 254.032 -206.435 257.884 -13194.1 GPRESSURE: 2019300 459.663 -147.12 58.0432 78.179 4.19797 261.54 -134.316 140.811 -1129.09 PRESSAVG: 2019300 489.056 -14.1519 6.52764 -14.1519 397.849 19.1866 -7.84248 23.638 -996.551 GPRESSAVG: 2019300 488.263 -22.983 13.2784 -4.92221 403.399 11.211 -18.7728 19.4934 -993.946 ENERGY: 2019300 6353.2259 12324.7315 5039.1083 244.4859 -113090.6472 1015.8359 0.8760 0.0000 35278.6919 -52833.6918 309.0900 -88112.3837 -52647.4196 309.4242 -12348.0489 -221.7436 457039.8038 -36.5485 -34.0949 SMD 2019400 -23.2747 -3.41902 -15.2935 0 -0 33.1744 PRESSURE: 2019400 -11655.7 321.099 225.161 321.099 -11451.7 -141.94 211.278 -139.689 -13006.5 GPRESSURE: 2019400 505.306 216.25 240.551 191.539 429.664 -119.352 262.103 102.716 -1043.11 PRESSAVG: 2019400 583.663 -6.0542 45.5774 -6.0542 366.188 37.3328 31.6584 39.3392 -992.349 GPRESSAVG: 2019400 581.796 -2.52817 36.7886 -24.0911 374.685 40.5378 37.718 45.2641 -1000.28 ENERGY: 2019400 6395.8738 12348.5742 5011.2830 247.7365 -113392.2267 1131.6474 1.0981 0.0000 35319.9790 -52936.0348 309.4517 -88256.0137 -52745.8150 309.3076 -12037.9507 -36.0466 455369.0537 -14.1658 -14.5997 SMD 2019500 -23.5965 -3.47841 -15.1862 0 -0 25.6487 PRESSURE: 2019500 -11934.4 -59.5819 75.4783 -59.5819 -11331.9 -143.272 69.7683 -133.611 -13144.3 GPRESSURE: 2019500 554.806 -76.1291 35.0435 41.5177 438.181 -58.062 246.54 -143.169 -1161.03 PRESSAVG: 2019500 604.304 46.1473 28.0328 46.1473 512.762 -109.329 17.4179 -101.774 -1084.24 GPRESSAVG: 2019500 610.153 49.4221 39.3508 49.8097 511.83 -108.82 18.892 -97.7025 -1082.56 ENERGY: 2019500 6423.1210 12221.1153 5066.5886 271.0163 -113118.3692 1007.1729 0.9872 0.0000 35112.6813 -53015.6866 307.6355 -88128.3679 -52824.1564 309.1066 -12136.8306 -56.0129 456918.8766 10.9425 13.1412 SMD 2019600 -23.9259 -3.27758 -14.9406 0 -0 8.51985 PRESSURE: 2019600 -11578.7 383.692 187.082 383.692 -11396.6 -134.585 179.217 -128.59 -12948.8 GPRESSURE: 2019600 811.284 34.0247 96.6362 126.592 709.812 -158.346 144.258 -88.4577 -726.915 PRESSAVG: 2019600 610.643 7.58338 -8.48975 7.58338 393.879 54.5713 -13.2633 60.4311 -1138.41 GPRESSAVG: 2019600 620.064 8.30691 -8.9307 14.044 393.498 58.0154 -14.1532 46.9263 -1134.15 ENERGY: 2019600 6379.5281 12271.7826 5074.0222 246.5632 -113614.6526 1307.1543 1.8337 0.0000 35388.9772 -52944.7913 310.0562 -88333.7685 -52755.3044 309.3122 -11974.6970 264.7272 455078.0879 -44.6292 -40.1951 SMD 2019700 -24.155 -2.86733 -14.8154 0 0 -0.249296 PRESSURE: 2019700 -11774.9 203.622 -65.2858 203.622 -12062.9 -233.232 -77.4513 -228.066 -13391.4 GPRESSURE: 2019700 670.237 -30.661 -22.7504 209.027 509.311 110.695 -90.1639 51.319 -1235.52 PRESSAVG: 2019700 686.072 12.0892 37.788 12.0892 446.037 -60.499 28.5137 -53.4142 -1027.77 GPRESSAVG: 2019700 675.476 15.3414 36.9017 9.4838 456.317 -66.6405 24.6552 -46.5132 -1024.5 ENERGY: 2019700 6490.3149 12218.8969 5047.3091 252.5755 -113826.5818 1382.6754 2.0410 0.0000 35473.0605 -52959.7085 310.7929 -88432.7690 -52772.0248 310.1460 -12409.7125 -18.6564 455202.4944 34.7781 35.7639 SMD 2019800 -24.1349 -2.72724 -14.2558 0 0 -39.2002 PRESSURE: 2019800 -11747.8 246.767 237.366 246.767 -11561.6 -4.07722 225.84 0.87777 -13239.7 GPRESSURE: 2019800 694.733 158.81 178.393 151.204 711.225 24.4764 52.3447 54.4937 -878.174 PRESSAVG: 2019800 738.246 83.4445 33.097 83.4445 444.116 12.2632 20.3616 18.4911 -1152.13 GPRESSAVG: 2019800 738.157 80.2209 29.7802 75.7642 434.648 6.06331 22.5402 18.1411 -1164.68 ENERGY: 2019800 6429.9619 12369.9123 5075.5064 246.2920 -113304.8191 1147.2019 1.8494 0.0000 35098.7980 -52935.2971 307.5138 -88034.0952 -52747.7184 309.8995 -12183.0483 175.9278 456023.4835 10.0784 2.7083 SMD 2019900 -23.6536 -2.8367 -13.727 0 0 -76.0076 PRESSURE: 2019900 -11581.7 -153.38 237.658 -153.38 -11668.6 -112.184 229.718 -115.538 -12989.6 GPRESSURE: 2019900 1055.54 -65.0456 161.887 -64.2644 801.294 -206.817 170.839 -175.725 -615.205 PRESSAVG: 2019900 729.883 85.8564 78.9749 85.8564 350.681 41.657 70.6315 40.3116 -1150.61 GPRESSAVG: 2019900 727.268 81.9706 79.4075 100.76 351.729 41.6763 73.0849 27.1415 -1147.07 ENERGY: 2019900 6456.9223 12284.8401 4957.3546 263.3710 -113840.6893 1484.1067 1.5962 0.0000 35437.0221 -52955.4761 310.4771 -88392.4983 -52760.1403 309.9447 -12079.9838 413.8771 455325.7879 -23.3498 -22.6920 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2020000 -23.1516 -3.42671 -13.8131 0 0 -70.094 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2020000 -11837.6 -31.3383 163.235 -31.3383 -11969.9 -74.6279 157.204 -88.6129 -13236.3 GPRESSURE: 2020000 511.015 -118.809 285.177 -69.5541 121.782 -92.3188 115.159 51.2916 -1070.41 PRESSAVG: 2020000 649.366 75.4112 141.752 75.4112 346.944 -17.2521 136.262 -23.4817 -1076.64 GPRESSAVG: 2020000 649.449 81.1737 147.031 67.0558 342.896 -21.3104 131.412 -23.8839 -1078.1 TIMING: 2020000 CPU: 47010.6, 0.0231499/step Wall: 47010.6, 0.0231499/step, 25.5935 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020000 6527.9340 12286.4237 4984.4854 263.5275 -113226.2534 910.6761 2.0767 0.0000 35195.8231 -53055.3068 308.3639 -88251.1298 -52867.1038 309.5935 -12347.8925 -145.8704 455993.1830 -26.7757 -28.5836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2020000 WRITING COORDINATES TO DCD FILE AT STEP 2020000 WRITING COORDINATES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART VELOCITIES SMD 2020100 -23.2358 -3.82708 -14.0579 0 0 -53.155 PRESSURE: 2020100 -11454.4 289.344 459.462 289.344 -12168 453.716 452.288 446.891 -12902.5 GPRESSURE: 2020100 679.168 151.323 234.163 99.3471 294.498 259.59 121.118 195.137 -947.229 PRESSAVG: 2020100 639.09 149.486 92.2353 149.486 365.868 11.4607 87.0275 -0.885324 -1078.74 GPRESSAVG: 2020100 638.891 146.165 85.028 150.644 375.606 19.426 92.391 13.1256 -1085.56 ENERGY: 2020100 6430.0575 12232.8909 4991.4672 249.4335 -113667.3160 1195.3312 1.7066 0.0000 35411.3692 -53155.0599 310.2524 -88566.4291 -52962.0976 309.2229 -12174.9624 8.8125 455049.6883 -24.5929 -23.6869 SMD 2020200 -23.1723 -3.70911 -14.3403 0 0 -33.6088 PRESSURE: 2020200 -11884.5 723.247 -1.20443 723.247 -12099.3 122.973 -11.8831 121.419 -13791.5 GPRESSURE: 2020200 323.931 228.563 89.9335 316.495 -122.28 94.0883 -69.025 219.933 -1584.38 PRESSAVG: 2020200 771.558 130.522 146.706 130.522 427.861 114.954 138.194 110.528 -1096.96 GPRESSAVG: 2020200 775.196 137.152 143.747 132.934 422.027 113.415 130.809 107.403 -1090.05 ENERGY: 2020200 6336.3606 12293.7057 4982.4481 251.2595 -113389.9453 1079.3806 1.4424 0.0000 35370.9590 -53074.3894 309.8983 -88445.3483 -52879.7375 309.5512 -12591.7875 -460.9095 456710.5860 34.1520 35.7236 LDB: ============= START OF LOAD BALANCING ============== 47059.7 LDB: ============== END OF LOAD BALANCING =============== 47059.7 SMD 2020300 -23.3535 -3.82253 -14.4218 0 0 -28.0164 PRESSURE: 2020300 -11524.1 334.464 -194.633 334.464 -11617.8 64.6745 -199.894 55.2153 -13387.7 GPRESSURE: 2020300 376.081 204.072 112.151 17.0802 535.596 -57.9576 -10.9053 -12.289 -1361.04 PRESSAVG: 2020300 711.056 174.637 54.4883 174.637 432.013 66.9132 46.6073 62.548 -1241.67 GPRESSAVG: 2020300 706.445 166.687 60.954 180.306 428.254 76.4714 45.8421 54.7609 -1240.13 ENERGY: 2020300 6465.2399 12311.9279 4967.1704 240.1911 -113803.3986 1452.8506 0.8305 0.0000 35347.2223 -53017.9659 309.6904 -88365.1882 -52827.6686 310.1954 -12176.5386 -149.7862 457099.0832 -32.8662 -35.1421 LDB: ============= START OF LOAD BALANCING ============== 47062 LDB: TIME 47062 LOAD: AVG 1.53619 MAX 1.58897 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25436 LDB: TIME 47062 LOAD: AVG 1.53619 MAX 1.58897 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25436 LDB: ============== END OF LOAD BALANCING =============== 47062 SMD 2020400 -23.4711 -3.68974 -14.3004 0 0 -36.5213 PRESSURE: 2020400 -11201.2 -85.3195 120.086 -85.3195 -11962.5 148.834 110.244 138.656 -12887.3 GPRESSURE: 2020400 854.775 -78.3297 178.513 13.0797 314.762 92.4083 274.052 166.388 -1057.53 PRESSAVG: 2020400 658.296 169.028 60.7613 169.028 442.281 112.67 52.619 99.2063 -1111.83 GPRESSAVG: 2020400 662.686 184.591 61.6362 157.346 438.548 101.644 51.8802 95.3039 -1113.27 ENERGY: 2020400 6386.7644 12346.4778 4972.1914 248.5880 -113458.2455 1246.4919 1.7833 0.0000 35298.4988 -52957.4499 309.2635 -88255.9487 -52778.6452 309.7299 -12017.0025 37.3368 455816.4997 -3.7504 -4.0133 SMD 2020500 -23.1126 -3.17886 -14.195 0 0 -43.912 PRESSURE: 2020500 -12368.7 -222.403 117.818 -222.403 -12165.8 245.728 89.7681 241.089 -13615.8 GPRESSURE: 2020500 -136.697 -95.1721 222.26 -182.807 2.98255 94.8791 12.4844 106.16 -1614.59 PRESSAVG: 2020500 655.06 30.377 156.677 30.377 465.119 23.4388 136.134 18.302 -1103.75 GPRESSAVG: 2020500 653.867 20.2701 145.458 38.8309 477.768 24.1651 147.731 28.2326 -1108.12 ENERGY: 2020500 6473.2807 12329.6237 4976.9190 253.0300 -113175.4700 965.8435 4.2122 0.0000 35134.2601 -53038.3007 307.8245 -88172.5608 -52847.2521 309.7626 -12716.7918 -582.7672 455695.5218 5.4760 7.8393 SMD 2020600 -22.8423 -2.62046 -14.5008 0 0 -22.7358 PRESSURE: 2020600 -11842.7 -382.78 -14.6128 -382.78 -11352.5 238.721 -24.4252 228.531 -13435.2 GPRESSURE: 2020600 759.448 -42.2872 211.072 -228.102 457.815 38.5657 114.205 105.384 -1118.35 PRESSAVG: 2020600 680.104 -54.4634 150.91 -54.4634 491.25 121.83 129.952 115.138 -1093.35 GPRESSAVG: 2020600 685.069 -47.4371 167.302 -48.2109 477.668 123.108 119.54 115.037 -1089.1 ENERGY: 2020600 6329.4612 12340.7043 5038.2740 243.8584 -113353.4134 1182.5780 2.6293 0.0000 35172.1827 -53043.7255 308.1568 -88215.9082 -52857.6616 308.8779 -12210.1474 32.9705 455744.7152 26.0017 24.5471 SMD 2020700 -22.7229 -2.65437 -14.5216 0 0 -21.3548 PRESSURE: 2020700 -11868 -241.989 384.64 -241.989 -11464.6 76.9855 372.226 66.4368 -13427.3 GPRESSURE: 2020700 461.878 120.378 289.568 -48.3082 333.391 -129.971 189.128 10.443 -1211.08 PRESSAVG: 2020700 621.246 -45.9139 222.408 -45.9139 517.711 29.2299 209.321 15.513 -1110.82 GPRESSAVG: 2020700 622.473 -41.2952 213.845 -58.1087 512.501 24.4855 205.867 11.3114 -1110.52 ENERGY: 2020700 6442.6698 12350.9331 4974.8071 256.1521 -113574.7024 1165.7892 2.7609 0.0000 35256.8165 -53124.7736 308.8983 -88381.5901 -52935.7158 309.8429 -12253.3114 -138.6053 454960.6196 9.3791 8.1514 SMD 2020800 -22.8876 -3.12171 -14.0493 0 0 -54.2417 PRESSURE: 2020800 -11603.9 98.2578 338.499 98.2578 -11721.1 -333.16 320.48 -351.78 -13567.7 GPRESSURE: 2020800 751.453 19.6209 121.068 -28.0499 494.12 -237.714 294.157 -158.966 -1324.87 PRESSAVG: 2020800 549.686 76.033 208.914 76.033 461.433 -66.9577 194.141 -82.9415 -1023.7 GPRESSAVG: 2020800 548.224 65.5177 202.042 78.5979 476.582 -64.4823 193.295 -77.0272 -1026.55 ENERGY: 2020800 6492.7243 12219.4229 4981.6563 255.4466 -113860.7408 1295.3678 2.5215 0.0000 35428.0356 -53185.5657 310.3984 -88613.6014 -52998.3102 309.1985 -12297.5612 -26.4313 455300.4918 -4.1938 -0.5810 SMD 2020900 -23.2793 -3.72077 -14.1321 0 0 -48.5579 PRESSURE: 2020900 -12082.5 65.7322 608.076 65.7322 -12093.5 -593.751 587.908 -607.907 -13559.2 GPRESSURE: 2020900 331.627 55.3422 411.482 -5.50884 44.5132 -296.326 478.687 -405.993 -1401.92 PRESSAVG: 2020900 619.592 13.6066 129.616 13.6066 509.422 -120.151 112.142 -135.559 -1086.59 GPRESSAVG: 2020900 617.594 10.2743 133.293 11.0058 511.196 -115.46 118.033 -134.147 -1082.25 ENERGY: 2020900 6369.1926 12377.9885 4974.0424 246.3623 -113427.0093 1086.4086 2.0279 0.0000 35192.1876 -53178.7993 308.3321 -88370.9869 -52991.4784 309.4882 -12578.3967 -341.9276 455794.0780 14.1416 15.5144 SMD 2021000 -23.278 -3.62041 -14.6433 0 0 -13.1139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2021000 -11720.5 41.0601 330.96 41.0601 -11494.2 -152.858 309.749 -166.965 -13236.6 GPRESSURE: 2021000 687.903 110.628 380.506 86.2889 574.708 63.8643 328.694 -22.0463 -1009 PRESSAVG: 2021000 552.257 70.5263 171.454 70.5263 522.574 -86.589 149.828 -101.124 -1219.55 GPRESSAVG: 2021000 549.761 78.9643 188.541 71.0736 507.951 -86.7871 147.166 -103.464 -1216.15 TIMING: 2021000 CPU: 47033.9, 0.0232647/step Wall: 47033.9, 0.0232647/step, 25.7139 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2021000 6433.0897 12327.0228 4961.4972 244.3403 -113558.9477 1199.9073 1.7954 0.0000 35182.3830 -53208.9120 308.2462 -88391.2950 -53023.6715 308.4994 -12150.4285 84.5369 454826.9031 -48.2401 -52.8114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2021000 WRITING COORDINATES TO DCD FILE AT STEP 2021000 WRITING COORDINATES TO RESTART FILE AT STEP 2021000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2021000 FINISHED WRITING RESTART VELOCITIES SMD 2021100 -22.7971 -3.26199 -14.6512 0 0 -12.6306 PRESSURE: 2021100 -11809.5 -339.991 -51.8683 -339.991 -11897.7 -23.6969 -73.4255 -32.4756 -13243.6 GPRESSURE: 2021100 464.971 -195.387 184.602 -121.294 153.75 -58.7131 129.513 178.849 -1296.02 PRESSAVG: 2021100 647.088 -12.1281 83.753 -12.1281 629.595 -123.807 62.277 -135.438 -1095.02 GPRESSAVG: 2021100 639.289 -18.7043 75.5497 -17.6032 646.013 -126.003 70.6287 -133.789 -1107.79 ENERGY: 2021100 6398.3251 12337.9956 5023.5455 258.4826 -113226.6607 1070.1167 1.8897 0.0000 35023.0600 -53113.2454 306.8503 -88136.3054 -52916.8698 308.5476 -12316.9253 -225.7653 456238.4669 60.5540 59.1692 SMD 2021200 -22.6533 -2.89876 -14.5871 0 0 -17.1515 PRESSURE: 2021200 -10961.7 8.15003 -456.377 8.15003 -11764.6 -218.16 -479.68 -227.497 -12885.2 GPRESSURE: 2021200 1162.23 28.5864 -226.141 -1.94477 431.019 -182.567 -215.126 32.1582 -700.69 PRESSAVG: 2021200 602.361 -32.7766 32.3434 -32.7766 537.998 -41.4678 10.2819 -49.2435 -1191.95 GPRESSAVG: 2021200 599.173 -36.4129 28.332 -35.9535 535.714 -36.3223 5.07139 -65.5816 -1182.85 ENERGY: 2021200 6390.2464 12287.0475 4993.5571 275.2392 -113997.1681 1580.7981 1.6331 0.0000 35219.4698 -53249.1769 308.5711 -88468.6467 -53057.6329 308.6321 -11870.5126 297.5197 455288.9402 -17.1971 -15.9888 SMD 2021300 -23.067 -3.27319 -14.2582 0 0 -40.0735 PRESSURE: 2021300 -11141.4 -140.156 212.041 -140.156 -11501.4 3.1411 190.374 -5.76693 -13630.7 GPRESSURE: 2021300 894.119 -157.485 191.885 -326.857 758.201 33.4258 253.236 53.9209 -998.676 PRESSAVG: 2021300 645.622 -89.6581 17.4533 -89.6581 508.01 -9.68569 -5.02934 -18.7783 -1092.56 GPRESSAVG: 2021300 645.957 -90.7506 15.2042 -77.4024 509.517 -12.0479 -0.983779 -7.57497 -1088.99 ENERGY: 2021300 6463.6971 12301.4102 5011.2071 238.8327 -113888.2431 1397.0236 1.1290 0.0000 35296.8038 -53178.1395 309.2486 -88474.9433 -52996.5893 308.8884 -12091.1813 217.8813 455637.0385 20.3582 22.1600 SMD 2021400 -23.3741 -3.81398 -13.877 0 0 -66.6283 PRESSURE: 2021400 -10989.2 255.152 6.89142 255.152 -11942.4 79.2259 -1.48779 71.6284 -13119.3 GPRESSURE: 2021400 876.689 230.504 104.954 319.186 345.331 354.416 171.436 105.944 -1010.21 PRESSAVG: 2021400 752.848 -16.7091 125.079 -16.7091 536.31 -34.1513 110.083 -40.4031 -1175.78 GPRESSAVG: 2021400 756.931 -12.8933 129.007 -20.454 537.389 -40.855 105.978 -37.3649 -1181.52 ENERGY: 2021400 6410.9202 12249.6847 5000.2339 256.5715 -113670.8543 1301.1676 0.8451 0.0000 35188.5455 -53262.8858 308.3002 -88451.4313 -53074.2744 308.0810 -12016.9420 70.6028 455404.4794 37.7931 37.5990 SMD 2021500 -23.315 -3.62298 -13.6741 0 0 -80.7967 PRESSURE: 2021500 -11205 122.83 112.352 122.83 -11890.5 -201.335 103.383 -216.002 -13739.1 GPRESSURE: 2021500 712.6 148.567 72.0645 309.246 400.959 -177.533 106.921 -94.1286 -1283.93 PRESSAVG: 2021500 714.44 -5.73274 107.084 -5.73274 538.544 -3.68563 99.1818 -19.1204 -1183.7 GPRESSAVG: 2021500 716.687 -12.7665 105.762 1.0919 540.648 8.18917 94.7003 -28.915 -1179.05 ENERGY: 2021500 6402.8659 12174.4803 4974.3947 232.2039 -113603.3870 1232.0604 0.8870 0.0000 35375.1879 -53211.3069 309.9354 -88586.4948 -53023.8417 308.9280 -12278.2169 -56.7892 454557.9052 23.0957 26.0942 SMD 2021600 -23.4505 -3.66678 -13.7631 0 0 -74.6807 PRESSURE: 2021600 -11632.7 -150.643 24.0573 -150.643 -11941.2 -66.7013 18.2872 -84.3483 -13204.5 GPRESSURE: 2021600 902.263 -34.9413 -68.7273 -34.632 577.423 161.061 35.3994 -1.91925 -941.841 PRESSAVG: 2021600 717.729 -18.5632 105.42 -18.5632 455.083 -2.25202 95.9225 -17.7463 -1191.92 GPRESSAVG: 2021600 722.13 -9.39101 105.212 -29.2939 454.579 -4.31903 109.912 -11.2314 -1196.82 ENERGY: 2021600 6463.2748 12230.2744 5025.4925 238.4108 -113757.3355 1365.5830 1.0912 0.0000 35279.8998 -53153.3091 309.1005 -88433.2089 -52967.3624 309.6994 -12259.4376 179.2817 454989.9374 -6.3695 -6.7047 SMD 2021700 -23.8583 -3.43638 -13.859 0 0 -68.0902 PRESSURE: 2021700 -12112.5 -348.977 -345.838 -348.977 -12640.3 -169.992 -348.199 -180.764 -14100 GPRESSURE: 2021700 247.651 -50.8057 -157.747 -82.3811 -85.8851 -11.1968 -197.18 -121 -1843.72 PRESSAVG: 2021700 720.575 -94.6742 108.43 -94.6742 338.505 -85.634 103.829 -101.047 -1133.27 GPRESSAVG: 2021700 727.855 -90.1241 101.49 -87.5239 326.185 -87.1529 99.8279 -110.301 -1138.86 ENERGY: 2021700 6412.8822 12365.0414 5004.3169 264.4187 -113573.1404 1054.5751 1.2284 0.0000 35351.6291 -53119.0486 309.7290 -88470.6777 -52930.7682 308.9996 -12950.9378 -560.6502 455349.8963 -24.7292 -28.2730 SMD 2021800 -23.9251 -3.62854 -14.1812 0 0 -45.7709 PRESSURE: 2021800 -11207.9 -236.951 34.0646 -236.951 -11539.1 -190.402 32.9501 -189.556 -13404.4 GPRESSURE: 2021800 894.076 -212.676 43.7764 -155.894 617.166 -157.171 202.573 -102.512 -991.969 PRESSAVG: 2021800 808.759 -43.9478 112.433 -43.9478 534.267 -52.5847 108.741 -59.8736 -1238.27 GPRESSAVG: 2021800 808.848 -52.5019 114.822 -40.7166 525.52 -49.234 110.043 -53.4937 -1231.37 ENERGY: 2021800 6449.6003 12330.4572 5009.8671 246.7896 -114062.8808 1440.1292 0.9154 0.0000 35466.1287 -53118.9932 310.7322 -88585.1219 -52931.7821 310.4690 -12050.4492 173.0911 454424.0665 34.9198 34.3311 SMD 2021900 -24.0402 -3.75213 -14.7567 0 0 -5.85628 PRESSURE: 2021900 -10721.2 -185.982 -49.4645 -185.982 -11302 177.803 -54.4692 187.15 -13122 GPRESSURE: 2021900 1184.97 20.6047 -43.8987 -57.6856 688.521 89.1757 111.141 -31.7378 -860.49 PRESSAVG: 2021900 865.118 36.4861 56.3968 36.4861 419.794 7.01124 51.3542 14.5415 -1302.83 GPRESSAVG: 2021900 867.499 32.7659 61.7971 34.0871 426.479 -0.86113 50.42 27.544 -1301.64 ENERGY: 2021900 6378.8233 12383.0904 5099.3551 253.2923 -113872.1834 1473.2584 1.4937 0.0000 35164.7694 -53118.1006 308.0918 -88282.8700 -52937.1973 309.5985 -11715.0718 337.6670 453554.9636 -5.9719 -2.5554 SMD 2022000 -23.9176 -4.08174 -15.0114 0 -0 11.7664 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2022000 -11251.6 -125.278 62.474 -125.278 -11321.1 157.011 51.0728 162.069 -12870.2 GPRESSURE: 2022000 1124.84 -55.9108 239.594 75.3235 752.015 274.04 99.7614 16.0477 -630.926 PRESSAVG: 2022000 729.288 153.777 30.643 153.777 482.919 -1.31654 21.6498 3.15061 -1271.13 GPRESSAVG: 2022000 728.521 161.837 30.1726 152.95 496.521 0.304613 22.4969 -3.49627 -1267.26 TIMING: 2022000 CPU: 47057, 0.0231016/step Wall: 47057, 0.0231016/step, 25.5273 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2022000 6463.5223 12153.5767 5013.0039 252.5035 -113760.3302 1402.5515 1.6233 0.0000 35296.8110 -53176.7378 309.2487 -88473.5489 -52990.6330 309.3209 -11814.2685 415.3090 454318.8367 -19.6406 -14.0718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2022000 WRITING COORDINATES TO DCD FILE AT STEP 2022000 WRITING COORDINATES TO RESTART FILE AT STEP 2022000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2022000 FINISHED WRITING RESTART VELOCITIES SMD 2022100 -24.061 -3.84995 -15.2112 0 -0 25.5805 PRESSURE: 2022100 -11901.4 118.177 -67.9783 118.177 -11976.3 107.67 -74.5192 104.644 -14040.6 GPRESSURE: 2022100 708.351 -134.264 -10.3358 -110.363 121.196 124.066 66.4792 3.48694 -1658.88 PRESSAVG: 2022100 776.055 54.0636 119.579 54.0636 581.16 2.28507 110.987 3.42601 -1195.03 GPRESSAVG: 2022100 775.412 51.7966 113.622 50.7398 566.72 5.64554 114.383 1.60925 -1192.09 ENERGY: 2022100 6407.2889 12282.8756 5009.0450 255.1518 -113618.7199 1182.2929 1.1128 0.0000 35268.1852 -53212.7677 308.9979 -88480.9529 -53027.1896 309.6174 -12639.4226 -276.4441 454727.1091 54.0603 50.0153 SMD 2022200 -23.5835 -3.49531 -15.6252 0 -0 54.2753 PRESSURE: 2022200 -12016.4 222.976 -95.4827 222.976 -11821.3 239.888 -95.5199 242.536 -13437.2 GPRESSURE: 2022200 421.369 38.1842 36.055 254.866 285.055 219.42 -104.655 186.113 -1272.41 PRESSAVG: 2022200 791.088 53.187 67.0522 53.187 399.818 75.364 64.2097 72.8036 -1227.33 GPRESSAVG: 2022200 785.398 47.1164 75.2863 49.2912 408.647 69.7511 51.7118 73.7889 -1233.84 ENERGY: 2022200 6420.1259 12364.5555 5051.5393 247.6628 -113607.6335 1098.6558 0.8465 0.0000 35132.3405 -53291.9072 307.8077 -88424.2477 -53103.8602 308.7970 -12424.9804 -188.6606 454999.9942 -12.1425 -13.2643 SMD 2022300 -23.3695 -3.21292 -15.4858 0 -0 44.5203 PRESSURE: 2022300 -11380.4 110.102 -214.551 110.102 -11669.5 85.9616 -214.595 83.0431 -13151.1 GPRESSURE: 2022300 1031.05 2.62541 -265.205 149.091 605.68 154.262 -193.466 -81.5512 -1022.04 PRESSAVG: 2022300 651.173 64.569 77.2691 64.569 462.86 54.9959 75.9384 57.6122 -1060.2 GPRESSAVG: 2022300 648.923 66.3008 78.4283 74.5677 472.38 55.3968 70.0635 56.274 -1061.4 ENERGY: 2022300 6416.4161 12248.8945 5042.0420 241.5534 -113801.6164 1462.8973 0.9806 0.0000 35030.6701 -53358.1624 306.9169 -88388.8326 -53171.1771 308.2087 -12067.0247 204.8982 455023.0060 17.9428 19.9684 SMD 2022400 -23.4503 -3.17688 -15.0981 0 -0 17.5136 PRESSURE: 2022400 -11950.4 357.516 -162.427 357.516 -11886.1 194.047 -171.88 184.099 -12881.5 GPRESSURE: 2022400 444.41 170.155 -106.895 68.8775 662.312 42.8019 -88.7019 -45.4559 -545.628 PRESSAVG: 2022400 574.418 18.3583 17.1261 18.3583 344.043 20.7772 16.1122 15.7434 -1059.66 GPRESSAVG: 2022400 574.32 12.1495 19.2544 9.11347 324.378 28.4655 18.6452 14.9326 -1059.4 ENERGY: 2022400 6406.0360 12253.3765 5030.7032 242.6295 -113536.5338 1303.1090 1.3088 0.0000 34992.7637 -53306.6071 306.5848 -88299.3708 -53117.4148 308.2970 -12239.3271 187.0313 455614.1669 -47.0662 -53.5666 SMD 2022500 -23.8288 -3.07677 -14.9038 0 -0 3.94849 PRESSURE: 2022500 -11675.5 255.883 -46.1923 255.883 -11951 200.638 -50.7713 180.917 -13004.3 GPRESSURE: 2022500 392.667 222.968 -145.585 20.864 313.297 116.37 -97.7104 20.0209 -945.253 PRESSAVG: 2022500 549.302 11.932 116.689 11.932 484.181 118 112.21 100.024 -1047.89 GPRESSAVG: 2022500 539.843 13.5781 98.5943 15.3207 494.479 121.088 120.658 92.7673 -1048.1 ENERGY: 2022500 6472.8103 12191.0505 5012.3822 243.1194 -113525.7290 1173.1634 1.4201 0.0000 35117.0038 -53314.7792 307.6733 -88431.7830 -53126.3134 307.6781 -12210.2647 -79.7632 455516.9821 -4.8015 -4.5941 SMD 2022600 -24.0703 -3.02009 -15.2173 0 -0 25.6616 PRESSURE: 2022600 -11782.4 82.783 93.0608 82.783 -11339.7 130.745 85.0541 119.161 -13395.6 GPRESSURE: 2022600 214.054 -25.2067 150.378 44.8144 409.723 -19.4488 263.289 11.5608 -1224.91 PRESSAVG: 2022600 615.938 65.1171 67.8818 65.1171 437.401 -43.8925 64.0106 -58.159 -1092.2 GPRESSAVG: 2022600 624.924 69.1394 77.1791 68.1361 433.112 -52.1385 58.8621 -46.9081 -1090.72 ENERGY: 2022600 6475.1912 12326.7183 5016.5761 253.2937 -113796.7075 1394.0409 1.5010 0.0000 35084.6480 -53244.7384 307.3899 -88329.3864 -53053.2113 308.1274 -12172.5516 -200.3780 455592.6346 -12.9530 -10.8960 SMD 2022700 -23.9769 -3.14969 -15.6515 0 -0 55.7559 PRESSURE: 2022700 -10846.1 21.4267 196.865 21.4267 -11362.5 121.682 178.893 105.221 -13227 GPRESSURE: 2022700 1323.06 -311.881 32.9297 -357.258 851.594 -19.2154 -81.3218 -86.4745 -1082.91 PRESSAVG: 2022700 696.504 -31.4202 155.537 -31.4202 510.876 40.5552 140.753 29.991 -1215.41 GPRESSAVG: 2022700 700.158 -34.0891 153.598 -32.9482 516.726 46.97 140.548 33.3388 -1218.68 ENERGY: 2022700 6297.4902 12356.0581 4990.8913 229.9930 -113802.9424 1310.6782 2.2940 0.0000 35460.2309 -53155.3068 310.6805 -88615.5376 -52962.9550 308.9452 -11811.8373 363.9158 455022.2453 -2.6771 -0.6002 SMD 2022800 -23.8728 -2.80048 -15.8494 0 -0 69.4375 PRESSURE: 2022800 -11240.4 233.362 579.966 233.362 -11738.1 164.259 563.191 144.373 -13892.6 GPRESSURE: 2022800 896.584 18.9012 450.859 99.6862 555.592 -148.844 349.634 91.0293 -1628.34 PRESSAVG: 2022800 614.3 35.566 137.241 35.566 644.903 71.4575 120.416 53.0254 -1255.42 GPRESSAVG: 2022800 617.499 46.2111 132.881 20.6813 643.583 65.1923 129.947 53.2516 -1252.99 ENERGY: 2022800 6530.9599 12348.9573 5016.8961 239.3043 -113537.7366 1154.2482 3.1551 0.0000 35100.7315 -53143.4842 307.5308 -88244.2157 -52967.0393 309.3042 -12290.3948 -58.7216 453863.5208 1.2616 2.6970 SMD 2022900 -23.9114 -2.68775 -15.6274 0 -0 53.9433 PRESSURE: 2022900 -11545.2 117.314 408.657 117.314 -11315 179.027 401.233 155.062 -13684 GPRESSURE: 2022900 1061.96 167.615 289.482 245.616 981.944 51.2317 68.1333 50.461 -1307.96 PRESSAVG: 2022900 730.822 85.0772 182.089 85.0772 447.935 102.206 171.315 76.1106 -1277.3 GPRESSAVG: 2022900 732.567 80.5251 191.085 100.239 444.091 101.568 165.133 66.8924 -1268.07 ENERGY: 2022900 6451.7901 12403.0068 4950.3783 230.6561 -113767.9699 1264.9834 2.8173 0.0000 35309.4658 -53154.8723 309.3596 -88464.3381 -52967.1485 309.4322 -12181.4305 245.3138 453478.3762 -32.8462 -30.4694 SMD 2023000 -24.1213 -2.79552 -15.5952 0 -0 51.6365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2023000 -11523.4 -64.6692 169.476 -64.6692 -11608.7 110.9 160.738 91.1512 -13600.4 GPRESSURE: 2023000 926.471 42.6595 44.1189 3.28176 681.064 -56.5196 -52.9993 196.676 -1209.32 PRESSAVG: 2023000 798.434 82.2097 153.733 82.2097 494.795 -15.8197 142.989 -34.4218 -1273.3 GPRESSAVG: 2023000 796.334 81.9228 145.69 74.8707 494.506 -4.63934 141.893 -34.6337 -1277.1 TIMING: 2023000 CPU: 47080.1, 0.0231291/step Wall: 47080.1, 0.0231291/step, 25.5512 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2023000 6493.2489 12385.2258 5054.5018 245.8991 -113724.3405 1287.3656 1.5424 0.0000 35080.7374 -53175.8195 307.3556 -88256.5568 -52991.3101 309.4022 -12244.1504 132.7376 454609.9033 6.6417 4.5811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2023000 WRITING COORDINATES TO DCD FILE AT STEP 2023000 WRITING COORDINATES TO RESTART FILE AT STEP 2023000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2023000 FINISHED WRITING RESTART VELOCITIES SMD 2023100 -24.0047 -3.45254 -15.1426 0 -0 20.12 PRESSURE: 2023100 -11359.3 -60.0941 245.355 -60.0941 -11853.5 -126.664 229.214 -148.875 -13907.2 GPRESSURE: 2023100 702.636 63.3613 56.9483 22.6738 -5.79517 -125.519 114.097 -290.531 -1576.67 PRESSAVG: 2023100 724.277 47.3215 110.291 47.3215 598.191 -52.5122 97.766 -75.0986 -1272.34 GPRESSAVG: 2023100 721.77 46.073 119.652 50.7248 600.902 -60.8174 99.7414 -74.3689 -1279.07 ENERGY: 2023100 6471.2104 12386.3230 5052.9315 238.2260 -113644.7360 1204.7022 2.7289 0.0000 35137.8224 -53150.7917 307.8557 -88288.6141 -52964.7804 309.4177 -12373.3227 -293.2761 455000.8653 16.7094 14.5334 SMD 2023200 -24.0037 -3.54411 -14.7343 0 0 -8.31833 PRESSURE: 2023200 -12321.9 -121.738 126.802 -121.738 -11806.7 73.8744 120.729 53.2238 -13837 GPRESSURE: 2023200 160.034 108.845 186.687 -3.72338 333.776 33.948 120.012 -56.3488 -1518.9 PRESSAVG: 2023200 652.45 13.9234 252.741 13.9234 602.694 -25.7572 237.659 -50.7697 -1288.82 GPRESSAVG: 2023200 647.963 5.21638 243.949 11.9628 612.067 -22.2683 230.235 -59.0254 -1287.83 ENERGY: 2023200 6506.0432 12495.5320 5033.7788 243.2071 -113463.6321 1030.0332 3.6778 0.0000 35004.7510 -53146.6089 306.6899 -88151.3599 -52964.1362 308.9290 -12655.2076 -341.6983 455137.4770 -11.2260 -9.2670 SMD 2023300 -23.9981 -3.57343 -14.6476 0 0 -14.4067 PRESSURE: 2023300 -11582.9 -129.274 45.1821 -129.274 -11112 -1.59364 36.4656 -15.7453 -13114.4 GPRESSURE: 2023300 906.212 72.9897 45.1752 -91.8774 1269.32 -167.132 117.313 -231.472 -648.825 PRESSAVG: 2023300 665.829 -26.9385 116.346 -26.9385 597.535 27.9751 107.646 12.1326 -1259.71 GPRESSAVG: 2023300 669.049 -19.0692 124.142 -17.1742 590.627 34.8215 112.567 19.1388 -1261.42 ENERGY: 2023300 6401.5535 12349.5156 5041.8356 240.1870 -113672.7007 1251.4177 2.7745 0.0000 35236.6848 -53148.7320 308.7219 -88385.4167 -52969.5145 309.2468 -11936.4456 508.9035 454785.2539 1.2191 -0.5814 SMD 2023400 -23.5421 -3.67579 -14.846 0 0 -0.697746 PRESSURE: 2023400 -11782.5 -86.1001 119.516 -86.1001 -11826.3 78.4439 103.084 73.0231 -13495.2 GPRESSURE: 2023400 643.027 2.22921 136.619 -163.477 633.766 -62.8298 126.582 55.2432 -1213.7 PRESSAVG: 2023400 749.715 17.0149 115.834 17.0149 553.376 -9.09153 104.055 -21.1114 -1319.68 GPRESSAVG: 2023400 757.104 13.5088 110.619 10.8199 554.31 -16.8151 106.448 -16.7604 -1324.42 ENERGY: 2023400 6390.5151 12395.2028 5038.5608 258.3852 -114122.8469 1423.2022 1.8587 0.0000 35419.1728 -53195.9494 310.3208 -88615.1222 -53011.0447 309.6335 -12367.9944 21.0323 453845.2809 -5.5292 -4.3365 SMD 2023500 -23.5054 -3.94304 -15.2721 0 -0 28.84 PRESSURE: 2023500 -11295.3 24.4079 560.185 24.4079 -11492.6 -91.7716 549.329 -90.3606 -12940.6 GPRESSURE: 2023500 1039.39 -63.9198 544.813 97.7059 732.783 65.605 257.328 -87.5178 -725.407 PRESSAVG: 2023500 635.416 60.3636 146.733 60.3636 535.316 -35.2878 133.959 -36.9988 -1168.57 GPRESSAVG: 2023500 624.842 64.6571 156.568 54.5717 538.474 -42.1895 132.291 -33.1054 -1164.02 ENERGY: 2023500 6403.3666 12321.2112 4962.9686 247.5936 -113935.6524 1356.7159 1.5847 0.0000 35414.8564 -53227.3555 310.2829 -88642.2119 -53042.1631 309.7102 -11909.5009 348.9215 454366.8193 0.7196 -0.2343 SMD 2023600 -23.8094 -3.85141 -15.7831 0 -0 64.2766 PRESSURE: 2023600 -11681.5 416.555 548.873 416.555 -11421.4 90.0933 539.203 91.6708 -13676.1 GPRESSURE: 2023600 773.192 413.683 266.632 204.131 701.376 66.5796 225.746 0.0483834 -1197.29 PRESSAVG: 2023600 716.697 47.6184 142.365 47.6184 512.285 -47.0673 132.988 -42.2727 -1283.22 GPRESSAVG: 2023600 718.908 48.2209 132.197 58.0529 510.329 -37.4746 147.012 -44.4323 -1279.97 ENERGY: 2023600 6404.4522 12316.8472 4997.5922 237.2557 -114112.5660 1519.3186 1.1626 0.0000 35438.7902 -53197.1471 310.4926 -88635.9373 -53009.7085 309.6469 -12259.6465 92.4256 454762.1044 -18.0798 -16.9111 SMD 2023700 -24.2049 -3.70085 -15.6101 0 -0 52.1837 PRESSURE: 2023700 -11527.3 342.161 246.36 342.161 -11498.2 -189.05 239.889 -190.918 -13734.2 GPRESSURE: 2023700 510.927 33.961 62.1604 134.054 844.823 -82.0862 141.881 -27.5469 -1371.4 PRESSAVG: 2023700 564.672 62.9504 216.091 62.9504 653.511 -30.0438 205.111 -30.9023 -1217.35 GPRESSAVG: 2023700 561.906 50.8626 211.538 46.9232 658.225 -31.1476 197.8 -41.4198 -1222.06 ENERGY: 2023700 6347.4110 12330.1890 5040.6763 258.0949 -113802.5605 1420.8147 0.6154 0.0000 35174.1809 -53230.5783 308.1743 -88404.7592 -53034.2808 308.8149 -12253.2340 -5.2162 456380.8223 0.2782 -0.6440 SMD 2023800 -24.3225 -3.90996 -15.6324 0 -0 53.6687 PRESSURE: 2023800 -11303.5 21.4066 26.5271 21.4066 -11589.1 123.665 11.0456 118.232 -13291.6 GPRESSURE: 2023800 908.058 -94.8048 140.441 -21.8538 742.445 190.583 -59.2917 158.914 -926.685 PRESSAVG: 2023800 589.788 94.5042 69.6979 94.5042 626.014 -20.1117 62.6082 -23.3581 -1268.3 GPRESSAVG: 2023800 599.094 98.2905 70.3403 101.372 623.713 -20.7829 63.5351 -27.0453 -1268.36 ENERGY: 2023800 6382.0359 12191.3014 5000.0822 258.9269 -113815.5227 1409.8857 0.9088 0.0000 35398.4217 -53173.9600 310.1390 -88572.3817 -52988.2931 308.7272 -12061.4082 241.2728 456024.1731 -17.4996 -15.1833 SMD 2023900 -24.2642 -4.27632 -15.6445 0 -0 54.4399 PRESSURE: 2023900 -11670.4 5.72631 217.276 5.72631 -12003.6 55.195 194.986 52.9389 -13480.3 GPRESSURE: 2023900 465.423 6.20806 183.365 -34.3153 436.482 64.4072 189.409 94.1625 -1110.07 PRESSAVG: 2023900 654.197 -22.3252 114.888 -22.3252 692.122 35.2977 94.7136 29.3166 -1314.8 GPRESSAVG: 2023900 655.348 -8.70003 118.867 -18.854 687.924 37.5913 80.4786 34.8183 -1308.93 ENERGY: 2023900 6448.1490 12380.4459 4991.5246 263.9873 -113572.7257 1204.0134 1.5005 0.0000 35099.2066 -53183.8986 307.5174 -88283.1051 -52997.3737 308.9357 -12384.7463 -69.3893 456175.3366 10.5058 11.4483 SMD 2024000 -24.5435 -4.51011 -15.8295 0 -0 67.2204 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2024000 -11473.1 268.091 -46.9786 268.091 -11246.5 -164.708 -73.5729 -165.007 -13368.7 GPRESSURE: 2024000 925.018 71.214 76.4741 140.608 1040.02 -146.181 -151.923 -171.736 -713.416 PRESSAVG: 2024000 656.809 80.9218 76.7834 80.9218 621.045 12.0213 51.1324 11.1628 -1275.61 GPRESSAVG: 2024000 657.337 83.9097 76.9693 87.1928 619.643 -1.77771 58.8904 16.009 -1283.49 TIMING: 2024000 CPU: 47103.2, 0.0231291/step Wall: 47103.2, 0.0231291/step, 25.5448 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2024000 6367.4845 12290.3502 5033.4351 242.6283 -113645.5032 1391.1008 3.7797 0.0000 35154.3185 -53162.4061 308.0003 -88316.7245 -52968.8745 308.4152 -12029.4444 417.2079 455114.2899 0.7469 -2.1704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2024000 WRITING COORDINATES TO DCD FILE AT STEP 2024000 WRITING COORDINATES TO RESTART FILE AT STEP 2024000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2024000 FINISHED WRITING RESTART VELOCITIES SMD 2024100 -24.7151 -5.14923 -15.5978 0 -0 51.0514 PRESSURE: 2024100 -12328.1 127.639 6.07326 127.639 -11409.2 -224.016 -15.6935 -221.56 -13212.5 GPRESSURE: 2024100 228.516 250.527 24.4186 137.484 437.243 32.335 -211.676 -128.233 -998.616 PRESSAVG: 2024100 629.605 157.988 54.5778 157.988 548.86 0.988151 29.8211 1.8982 -1152.53 GPRESSAVG: 2024100 628.634 149.499 63.262 153.063 548.801 4.99848 28.501 2.82452 -1157.17 ENERGY: 2024100 6455.0663 12325.7944 5082.8202 256.5092 -113265.0018 896.6720 2.5885 0.0000 35098.2733 -53147.2779 307.5092 -88245.5513 -52966.2674 308.2900 -12316.5905 -110.9522 455939.2596 8.6458 6.7566 SMD 2024200 -25.0479 -4.85526 -15.707 0 -0 58.5686 PRESSURE: 2024200 -11998.6 46.7574 23.068 46.7574 -11550.2 -201.225 29.8052 -190.475 -13836.3 GPRESSURE: 2024200 406.098 40.4766 44.3644 -17.1234 416.757 -17.3785 -60.0656 346.224 -1772.58 PRESSAVG: 2024200 552.095 148.336 70.5314 148.336 536.37 38.3942 61.6965 43.2356 -1119.44 GPRESSAVG: 2024200 554.239 154.314 64.1492 141.277 533.432 46.5445 60.5641 31.239 -1115.86 ENERGY: 2024200 6356.7235 12424.3293 5023.7047 243.6872 -113716.8687 1267.7084 2.1559 0.0000 35232.1934 -53166.3663 308.6826 -88398.5596 -52971.9306 308.9369 -12461.6930 -316.5742 455314.9188 -10.3257 -9.3957 LDB: ============= START OF LOAD BALANCING ============== 47152.3 LDB: ============== END OF LOAD BALANCING =============== 47152.3 SMD 2024300 -24.137 -4.3443 -15.9115 0 -0 72.7073 PRESSURE: 2024300 -11666.8 -442.013 165.767 -442.013 -11212.1 -211.95 157.485 -194.867 -13762.7 GPRESSURE: 2024300 679.116 -135.457 212.469 -207.281 763.906 -73.4336 94.4619 -56.8775 -1440.78 PRESSAVG: 2024300 645.132 65.1072 192.778 65.1072 590.503 85.0609 185.131 102.802 -1213.22 GPRESSAVG: 2024300 643.117 67.783 192.353 71.198 600.175 78.2412 187.521 110.225 -1212.9 ENERGY: 2024300 6434.5659 12340.9769 5055.7585 244.0707 -113821.8649 1339.7800 2.2518 0.0000 35192.2927 -53212.1685 308.3330 -88404.4612 -53022.1343 309.1214 -12213.8799 0.7488 455286.3496 7.4705 10.1312 LDB: ============= START OF LOAD BALANCING ============== 47154.6 LDB: TIME 47154.6 LOAD: AVG 1.55056 MAX 1.5971 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26639 LDB: TIME 47154.6 LOAD: AVG 1.55056 MAX 1.5971 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26639 LDB: ============== END OF LOAD BALANCING =============== 47154.6 SMD 2024400 -23.5433 -3.74683 -15.2796 0 -0 28.7389 PRESSURE: 2024400 -12337.3 -463.417 210.432 -463.417 -11702.4 42.8619 203.653 56.0899 -13462.9 GPRESSURE: 2024400 144.162 -25.0907 128.212 -250.003 618.75 -107.651 67.9245 136.638 -1076.56 PRESSAVG: 2024400 484.452 66.0058 177.405 66.0058 640.646 -42.4613 171.855 -26.2615 -1183.23 GPRESSAVG: 2024400 483.811 58.1158 173.516 67.2468 631.181 -38.0415 169.571 -28.6228 -1174.75 ENERGY: 2024400 6435.7168 12354.2047 5087.4897 281.6879 -113746.9965 1307.6820 1.5692 0.0000 35055.9512 -53222.6952 307.1384 -88278.6464 -53036.2405 309.1945 -12500.8958 -104.5477 454222.4916 -19.3759 -19.9197 SMD 2024500 -23.8378 -3.27816 -14.7964 0 0 -4.90505 PRESSURE: 2024500 -11253.6 -137.978 229.969 -137.978 -11444.1 -251.592 219.34 -240.539 -13294.4 GPRESSURE: 2024500 1045.89 13.9023 116.47 -197.029 999.983 -226.546 90.248 -25.6901 -714.078 PRESSAVG: 2024500 507.023 11.8208 213.976 11.8208 651.095 -67.5896 204.037 -54.2669 -1093.04 GPRESSAVG: 2024500 519.257 21.6438 208.002 3.89865 654.301 -61.4067 195.394 -48.8099 -1095.42 ENERGY: 2024500 6352.8280 12237.7522 5088.1068 245.9086 -113830.7892 1447.9808 1.1176 0.0000 35271.8168 -53185.2785 309.0297 -88457.0953 -53001.0298 309.1461 -11997.3675 443.9306 453571.8103 21.6938 26.0446 SMD 2024600 -24.3142 -3.63393 -14.6582 0 0 -14.5798 PRESSURE: 2024600 -11824.8 -16.8038 788.781 -16.8038 -11304.2 -21.7133 776.391 -25.9806 -12843.6 GPRESSURE: 2024600 572.141 -52.2772 539.688 -64.5744 932.047 181.272 550.102 57.2591 -532.426 PRESSAVG: 2024600 574.726 21.9524 131.397 21.9524 531.234 -74.0393 121.124 -71.4916 -1093.63 GPRESSAVG: 2024600 569.654 11.0212 141.891 24.6672 535.429 -77.3724 131.686 -51.1378 -1097.62 ENERGY: 2024600 6310.6922 12311.4219 5153.2235 264.5739 -113786.5747 1291.4034 1.9967 0.0000 35269.2112 -53184.0520 309.0069 -88453.2632 -53002.8205 308.8846 -11990.8610 323.9206 453958.4054 4.1104 2.4882 SMD 2024700 -24.3039 -3.72758 -14.7006 0 0 -11.7012 PRESSURE: 2024700 -12709.7 -5.66277 246.646 -5.66277 -11826.7 -220.457 244.802 -231.314 -13209.3 GPRESSURE: 2024700 91.8116 145.825 -8.52079 88.7058 485.165 31.9061 161.571 72.7431 -775.28 PRESSAVG: 2024700 442.029 -56.9854 149.625 -56.9854 550.389 -35.1553 145.442 -40.5607 -1000.8 GPRESSAVG: 2024700 427.491 -53.8039 144.678 -56.6592 543.039 -35.1552 149.575 -53.8405 -1002.64 ENERGY: 2024700 6493.2685 12255.6143 5081.0680 267.6246 -113708.5553 1225.2990 2.8468 0.0000 35259.0383 -53123.7959 308.9178 -88382.8341 -52939.3413 309.0946 -12581.9210 -66.1012 455755.1257 -2.7926 -10.7050 SMD 2024800 -23.9351 -3.94104 -14.9877 0 -0 8.17493 PRESSURE: 2024800 -12597.8 286.864 -176.277 286.864 -11775.6 -619.75 -192.209 -621.21 -13214.4 GPRESSURE: 2024800 351.556 165.102 -156.148 202.534 665.028 -401.833 -196.442 -274.325 -1083.4 PRESSAVG: 2024800 446.019 -9.73364 78.7288 -9.73364 615.1 -132.388 71.2111 -140.094 -1088.69 GPRESSAVG: 2024800 446.471 -10.472 80.8176 -0.885012 609.954 -143.836 71.0228 -148.951 -1085.96 ENERGY: 2024800 6394.4782 12467.3075 5099.9949 263.7321 -113757.3023 1266.5835 1.8351 0.0000 35106.7239 -53156.6472 307.5833 -88263.3711 -52967.6541 309.0177 -12529.2559 -22.2728 454856.3711 -9.1893 -9.8448 SMD 2024900 -23.9358 -3.80357 -15.2958 0 -0 29.5167 PRESSURE: 2024900 -11934.4 284.439 -125.651 284.439 -11706 -665.22 -140.997 -665.085 -13146.2 GPRESSURE: 2024900 357.939 41.8872 42.1534 -44.0667 525.088 -201.045 -77.7637 -59.1327 -1134.5 PRESSAVG: 2024900 480.172 2.15131 88.4852 2.15131 630.248 -176.276 71.2211 -174.372 -1081.91 GPRESSAVG: 2024900 487.664 1.5815 93.2516 -6.18416 630.856 -166.154 66.6047 -170.197 -1087.89 ENERGY: 2024900 6430.9551 12387.7003 5077.9322 251.8909 -113703.2312 1213.3232 1.3814 0.0000 35237.8965 -53102.1517 308.7325 -88340.0482 -52909.8021 309.2757 -12262.2007 -83.8249 454421.0735 9.5021 10.2093 SMD 2025000 -24.0537 -3.2722 -14.8189 0 0 -3.69189 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2025000 -11447.8 -21.6339 3.82482 -21.6339 -11765.1 -176.927 -14.4754 -183.631 -12603.1 GPRESSURE: 2025000 1000.98 -263.465 -1.45894 -115.497 798.223 76.8295 49.7822 -196.081 -691.665 PRESSAVG: 2025000 526.299 -8.19156 31.6055 -8.19156 573.226 -107.668 14.2067 -114.036 -1095.4 GPRESSAVG: 2025000 521.938 -12.9695 32.8737 -2.87184 584.123 -103.569 21.1143 -113.993 -1091.82 TIMING: 2025000 CPU: 47126.3, 0.0231011/step Wall: 47126.3, 0.0231011/step, 25.5074 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2025000 6434.3568 12371.2790 5099.0949 243.9693 -113908.5583 1394.2624 1.4018 0.0000 35363.5217 -53000.6725 309.8332 -88364.1942 -52818.5894 309.9374 -11938.6648 369.1783 454631.8493 1.3736 4.7478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2025000 WRITING COORDINATES TO DCD FILE AT STEP 2025000 WRITING COORDINATES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART VELOCITIES SMD 2025100 -23.8328 -3.14772 -14.3236 0 0 -38.1711 PRESSURE: 2025100 -11722.5 20.0911 -327.965 20.0911 -11452 -140.416 -337.177 -148.981 -13307.9 GPRESSURE: 2025100 563.386 -121.691 -208.132 -141.318 673.595 -115.913 -343.999 -68.4261 -1019.12 PRESSAVG: 2025100 562.076 -29.7508 -22.4626 -29.7508 521.175 -48.7843 -36.5444 -55.5044 -1072.32 GPRESSAVG: 2025100 564.371 -22.7798 -16.3988 -30.645 521.368 -51.0709 -39.8813 -60.8148 -1070.69 ENERGY: 2025100 6362.1338 12307.7677 5058.8523 240.4753 -113685.3757 1266.5745 0.8246 0.0000 35460.6705 -52988.0770 310.6843 -88448.7475 -52797.2107 311.0002 -12160.7889 72.6219 455063.3583 3.6422 5.0176 SMD 2025200 -23.9193 -3.27281 -13.6227 0 0 -86.9377 PRESSURE: 2025200 -11716 151.8 114.571 151.8 -11418.8 285.349 123.491 280.022 -13474.1 GPRESSURE: 2025200 386.652 92.2592 150.142 176.687 602.421 304.196 124.4 220.169 -1162.98 PRESSAVG: 2025200 497.648 0.941913 -64.0965 0.941913 551.093 -84.8873 -66.4594 -90.6856 -1059.53 GPRESSAVG: 2025200 499.954 9.65709 -73.2854 4.18829 546.032 -90.7239 -75.3656 -86.4446 -1056.97 ENERGY: 2025200 6415.0778 12336.2566 5053.7656 259.7605 -113489.7212 1128.4617 1.3391 0.0000 35298.2365 -52996.8234 309.2612 -88295.0599 -52814.4643 309.9075 -12203.0000 -57.9699 455997.4407 -3.5959 -3.6604 SMD 2025300 -24.0071 -3.51185 -13.2884 0 0 -110.238 PRESSURE: 2025300 -12087.2 -188.512 -90.7239 -188.512 -11881.9 99.3793 -73.524 102.798 -12978.9 GPRESSURE: 2025300 339.739 -81.7528 71.5806 48.9546 344.988 -63.8745 -25.9093 -88.1666 -641.892 PRESSAVG: 2025300 591.292 -65.1024 -57.3323 -65.1024 502.579 -13.1244 -44.1461 -14.1053 -1081.12 GPRESSAVG: 2025300 593.706 -80.5544 -63.0818 -67.8345 503.478 -7.92946 -32.7754 -20.6841 -1080.46 ENERGY: 2025300 6400.0720 12290.2536 5087.5203 247.8431 -113799.1483 1319.4963 2.0736 0.0000 35450.5437 -53001.3457 310.5956 -88451.8894 -52812.3782 309.0801 -12316.0138 14.2783 454980.2659 4.2516 5.5759 SMD 2025400 -24.0408 -3.73166 -13.3492 0 0 -106.083 PRESSURE: 2025400 -11937.1 -123.381 -80.7905 -123.381 -11810.7 -58.7708 -78.6644 -60.1979 -13526.7 GPRESSURE: 2025400 533.311 -110.259 10.8307 -46.9613 569.82 -224.372 -1.56088 -151.144 -1347.92 PRESSAVG: 2025400 500.294 -46.6226 -82.5082 -46.6226 606.136 -97.8605 -73.1086 -98.9642 -1000.94 GPRESSAVG: 2025400 510.561 -47.5723 -77.8534 -41.643 604.425 -93.1274 -79.4709 -96.8345 -1014.18 ENERGY: 2025400 6550.7395 12237.9888 5026.1845 253.0804 -113841.3724 1336.8395 0.4873 0.0000 35394.2248 -53041.8276 310.1022 -88436.0524 -52855.0799 310.8112 -12424.8201 -81.5960 454097.3194 35.1629 33.6025 SMD 2025500 -23.754 -4.1445 -13.541 0 0 -92.8212 PRESSURE: 2025500 -12078.6 -153.132 -151.751 -153.132 -11104.5 4.16454 -158.619 -3.52 -13213.3 GPRESSURE: 2025500 479.911 -243.64 -119.002 136.657 1052.05 203.742 -261.353 -186.916 -960.164 PRESSAVG: 2025500 508.61 17.5128 -83.0505 17.5128 578.168 -23.5107 -88.3028 -28.6256 -1106.84 GPRESSAVG: 2025500 498.013 25.4101 -90.544 5.4555 574.661 -27.5282 -77.0723 -6.24751 -1107.62 ENERGY: 2025500 6516.7244 12246.6270 5046.5151 248.5967 -113430.0830 1084.0766 0.7270 0.0000 35221.3356 -53065.4808 308.5874 -88286.8164 -52885.3185 309.7736 -12132.1256 190.5979 455155.5757 -6.6877 -11.6483 SMD 2025600 -23.7317 -3.838 -13.8116 0 0 -74.0943 PRESSURE: 2025600 -12213.4 95.4443 -90.3279 95.4443 -11713.2 88.6193 -93.4409 75.0479 -13637.9 GPRESSURE: 2025600 201.211 207.167 -103.944 23.2425 111.708 -7.55466 -49.7087 111.54 -1608.96 PRESSAVG: 2025600 541.879 5.79149 -35.3576 5.79149 504.637 -157.395 -41.8807 -169.801 -1100.88 GPRESSAVG: 2025600 541.362 3.11022 -34.8072 12.0772 506.421 -147.672 -37.6986 -193.033 -1094.49 ENERGY: 2025600 6480.1346 12322.7450 5088.8247 257.6831 -113438.1711 902.8162 0.9908 0.0000 35400.3510 -52984.6256 310.1559 -88384.9766 -52796.7787 309.7034 -12521.4956 -432.0144 455400.7572 -18.1221 -15.5691 SMD 2025700 -23.8164 -3.55818 -13.9012 0 0 -67.9366 PRESSURE: 2025700 -11341.1 -19.4265 -0.76938 -19.4265 -11482.1 -507.168 -2.8011 -512.102 -13173.6 GPRESSURE: 2025700 795.863 -23.4355 152.673 -14.8065 298.395 -180.243 23.3521 -213.314 -1201.57 PRESSAVG: 2025700 607.486 56.8023 32.4777 56.8023 557.65 -70.3046 31.3726 -79.3031 -1118.56 GPRESSAVG: 2025700 603.66 46.915 37.3206 60.7007 564.279 -76.0147 27.4238 -80.2658 -1119.33 ENERGY: 2025700 6366.1986 12312.7694 5075.9824 254.1668 -113473.7741 1133.5960 1.2342 0.0000 35285.5320 -53044.2946 309.1499 -88329.8266 -52845.8138 310.0659 -11998.9057 -35.7722 454686.1980 15.5261 16.2044 SMD 2025800 -24.1453 -3.10599 -14.2007 0 0 -47.2005 PRESSURE: 2025800 -12391.1 -45.4244 160.158 -45.4244 -12098.9 -591.986 150.911 -592.178 -13423.3 GPRESSURE: 2025800 192.415 -72.7717 173.905 -163.688 146.96 -218.538 115.734 -258.552 -1165.15 PRESSAVG: 2025800 602.413 6.11608 -18.3263 6.11608 540.441 -191.319 -22.0653 -193.174 -1103.22 GPRESSAVG: 2025800 615.897 17.9374 -20.9751 -0.669932 541.615 -193.815 -26.0925 -187.156 -1104.1 ENERGY: 2025800 6382.6103 12329.5947 5116.8500 239.5302 -113560.2349 1129.8121 1.1280 0.0000 35235.1945 -53125.5151 308.7089 -88360.7096 -52936.1987 308.4731 -12637.7623 -275.2571 454260.4717 13.2108 17.8055 SMD 2025900 -23.6769 -3.22078 -14.2699 0 0 -42.4568 PRESSURE: 2025900 -12352.1 -26.0377 -321.102 -26.0377 -12078.5 -126.815 -332.139 -120.139 -13506 GPRESSURE: 2025900 326.974 43.0112 177.117 -239.433 361.908 7.75975 -108.247 27.8677 -1262.59 PRESSAVG: 2025900 506.962 37.9833 18.2326 37.9833 581.036 -50.33 9.48506 -49.5967 -1101.67 GPRESSAVG: 2025900 499.055 33.7869 18.7411 42.4297 587.26 -50.9966 13.2614 -46.1786 -1094.07 ENERGY: 2025900 6435.5346 12391.6823 5102.2449 232.9237 -113827.7595 1216.0361 1.1467 0.0000 35269.6889 -53178.5024 309.0111 -88448.1913 -52997.6666 308.7808 -12645.5593 -191.2347 453823.0959 -4.5564 -2.5849 SMD 2026000 -23.4682 -3.41974 -14.2651 0 0 -42.8595 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2026000 -11923.1 -21.5921 -100.15 -21.5921 -11891.1 -70.5189 -120.085 -73.048 -13435.2 GPRESSURE: 2026000 736.645 -101.085 -50.7006 -100.536 516.404 45.0085 76.3617 -100.243 -1065.6 PRESSAVG: 2026000 573.942 96.3994 36.4788 96.3994 597.09 -9.60275 18.1225 -7.7525 -1244.02 GPRESSAVG: 2026000 573.611 96.6932 25.0991 97.4969 590.393 -12.2789 18.7822 -16.3773 -1249.29 TIMING: 2026000 CPU: 47149.5, 0.023168/step Wall: 47149.5, 0.023168/step, 25.5749 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2026000 6395.8440 12349.1282 5055.4949 236.9193 -113871.6587 1337.4259 1.8594 0.0000 35383.9719 -53111.0150 310.0124 -88494.9870 -52921.9280 309.7907 -12416.4404 62.4821 453504.4542 -24.3300 -28.4294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2026000 WRITING COORDINATES TO DCD FILE AT STEP 2026000 WRITING COORDINATES TO RESTART FILE AT STEP 2026000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2026000 FINISHED WRITING RESTART VELOCITIES SMD 2026100 -23.7512 -3.34033 -14.2288 0 0 -45.451 PRESSURE: 2026100 -11815.8 15.2935 52.0427 15.2935 -11892.4 -20.9092 29.6897 -24.0358 -12842.3 GPRESSURE: 2026100 756.354 30.6862 46.4868 143.51 739.769 162.823 93.1792 -30.4606 -701.531 PRESSAVG: 2026100 554.744 -18.8985 -46.5862 -18.8985 562.1 19.6988 -67.9251 19.5466 -1083.96 GPRESSAVG: 2026100 558.316 -17.4795 -22.1891 -22.5014 551.605 25.5082 -77.7352 26.61 -1078.23 ENERGY: 2026100 6519.1701 12411.0948 5064.2047 255.1494 -113735.0077 1340.7449 1.7080 0.0000 35056.0836 -53086.8522 307.1396 -88142.9358 -52905.8305 309.4749 -12183.5140 264.8640 454449.9480 10.9604 10.5640 SMD 2026200 -24.0837 -3.21153 -13.983 0 0 -62.6001 PRESSURE: 2026200 -11585.7 -87.0805 -123.355 -87.0805 -12046.9 -201.654 -139.514 -206.132 -13370.9 GPRESSURE: 2026200 680.464 -73.9765 -62.5583 -54.4364 646.2 -87.9544 -220.875 -169.16 -909.488 PRESSAVG: 2026200 546.904 -124.433 -6.32264 -124.433 523.882 3.18807 -23.42 -2.40976 -1124.69 GPRESSAVG: 2026200 537.94 -118.611 -16.6411 -125.496 522.129 4.06426 -22.6001 0.478422 -1120.35 ENERGY: 2026200 6432.1305 12353.4729 5057.9353 265.1652 -113690.3243 1389.4235 1.6150 0.0000 35079.2597 -53111.3221 307.3427 -88190.5819 -52923.1295 309.5957 -12334.5121 139.0589 454274.5387 -17.9676 -20.0954 SMD 2026300 -24.0984 -2.93796 -14.0542 0 0 -57.7243 PRESSURE: 2026300 -11638.3 92.6487 -480.998 92.6487 -12046.3 -211.307 -493.88 -220.081 -13197.3 GPRESSURE: 2026300 569.443 100.053 -136.767 39.7235 423.481 79.4264 -237.101 -151.627 -1054.29 PRESSAVG: 2026300 511.32 -59.3518 25.689 -59.3518 487.363 -9.96102 7.8944 -16.7792 -1003.14 GPRESSAVG: 2026300 506.319 -59.0865 36.2948 -55.6055 491.325 -13.141 5.36442 -23.4413 -1015.96 ENERGY: 2026300 6408.1971 12281.0936 5029.7825 225.7977 -113505.6026 1226.3644 1.4191 0.0000 35174.1246 -53158.8235 308.1738 -88332.9481 -52968.9138 309.2892 -12293.9449 -20.4554 455923.4660 -1.4860 -6.1051 SMD 2026400 -23.0284 -2.55877 -14.8098 0 0 -5.2967 PRESSURE: 2026400 -11985.8 -44.4317 -24.5188 -44.4317 -11924.3 20.0143 -38.0346 12.4219 -13405.2 GPRESSURE: 2026400 4.9888 33.2715 101.574 -24.2648 62.6621 -172.85 -53.5579 -107.748 -1172.84 PRESSAVG: 2026400 655.272 -105.788 -83.893 -105.788 526.801 22.6909 -93.7469 17.2 -1105.13 GPRESSAVG: 2026400 662.151 -104.917 -105.573 -109.682 530.925 18.3584 -83.9002 13.772 -1104.22 ENERGY: 2026400 6401.2686 12435.6425 5035.5211 253.8806 -113897.2870 1362.1231 0.8235 0.0000 35203.8007 -53204.2270 308.4338 -88408.0277 -53016.3174 308.9483 -12438.4149 -368.3956 455258.7904 25.6468 29.6192 SMD 2026500 -22.5521 -3.11074 -15.1379 0 -0 17.429 PRESSURE: 2026500 -10940.9 -338.415 -311.496 -338.415 -11930.2 42.0755 -317.688 28.2311 -12759.5 GPRESSURE: 2026500 1067.32 -270.055 48.9981 -146.718 414.587 -13.224 -179.786 71.0856 -861.607 PRESSAVG: 2026500 598.023 -58.8413 -38.6593 -58.8413 551.088 42.1422 -45.6408 29.6312 -1135.34 GPRESSAVG: 2026500 604.087 -65.65 -31.0878 -46.2538 558.388 46.8927 -58.2472 33.1543 -1133.13 ENERGY: 2026500 6359.6085 12405.2997 5018.5994 245.7532 -113974.2685 1436.7437 1.8649 0.0000 35216.1538 -53290.2453 308.5420 -88506.3991 -53101.2760 309.5575 -11876.8744 206.7683 454384.6834 4.5918 9.7830 SMD 2026600 -22.8888 -3.80337 -15.2515 0 -0 25.259 PRESSURE: 2026600 -11510.9 -292.172 165.241 -292.172 -11988.7 -22.1282 157.271 -24.8121 -13696.5 GPRESSURE: 2026600 778.564 -79.3558 122.477 -112.202 408.479 -35.9382 104.37 -173.139 -1371.81 PRESSAVG: 2026600 656.843 -75.5021 -15.9427 -75.5021 551.725 5.05051 -22.2975 -4.71859 -1210.53 GPRESSAVG: 2026600 668.381 -71.155 -17.4875 -91.4994 547.143 2.52067 -18.3698 4.93919 -1210.35 ENERGY: 2026600 6335.2196 12304.1190 5046.1149 250.0805 -113716.9443 1285.4032 1.6295 0.0000 35263.9038 -53230.4738 308.9604 -88494.3777 -53042.4138 309.0730 -12398.7062 -61.5875 454211.7211 -0.6554 1.7236 SMD 2026700 -23.4685 -3.35721 -15.3186 0 -0 29.8463 PRESSURE: 2026700 -11923.9 -0.500697 -298.11 -0.500697 -12197.8 10.1964 -310.326 -3.12196 -13033.1 GPRESSURE: 2026700 265.405 31.0526 -250.659 -169.562 157.6 -18.1971 -181.749 -89.3245 -915.605 PRESSAVG: 2026700 701.599 -61.6579 19.668 -61.6579 484.85 -15.3321 10.5298 -20.5072 -1105.29 GPRESSAVG: 2026700 687.708 -56.9753 24.8143 -67.8028 492.369 -14.4245 9.11123 -32.3932 -1105.41 ENERGY: 2026700 6398.6744 12383.9984 5038.0820 226.0921 -113450.2807 1179.5190 1.9222 0.0000 35050.5638 -53171.4289 307.0912 -88221.9927 -52979.2170 308.4263 -12384.9253 -164.2000 455185.0957 27.0531 24.8879 SMD 2026800 -23.4221 -3.54507 -14.9341 0 -0 3.06282 PRESSURE: 2026800 -11611.5 -11.999 -6.54053 -11.999 -11412.8 210.582 -13.0168 193.353 -12922.7 GPRESSURE: 2026800 863.025 -111.597 70.7931 -77.7231 798.418 206.271 18.507 69.4511 -462.476 PRESSAVG: 2026800 571.361 -187.885 -38.8512 -187.885 560.593 40.2 -49.4345 24.6873 -1168.18 GPRESSAVG: 2026800 571.601 -192.701 -39.1727 -189.889 551.09 43.3065 -42.9699 26.7902 -1172.93 ENERGY: 2026800 6274.4093 12464.1163 5007.3518 245.0253 -113745.1038 1320.4183 1.3989 0.0000 35264.9904 -53167.3936 308.9699 -88432.3840 -52977.3126 308.4362 -11982.3284 399.6559 454606.0637 -12.0755 -16.7480 SMD 2026900 -23.3619 -3.15697 -14.7356 0 0 -10.7998 PRESSURE: 2026900 -12256.1 -19.8541 214.982 -19.8541 -12035.3 314.025 212.564 305.759 -13715.9 GPRESSURE: 2026900 536.892 -241.571 170.965 -23.5035 168.99 207.26 200.167 227.55 -1276.39 PRESSAVG: 2026900 546.011 -78.385 104.235 -78.385 460.204 38.5573 97.3809 25.4986 -1063.35 GPRESSAVG: 2026900 544.647 -80.1711 102.846 -69.4373 457.268 34.8415 94.4325 29.8549 -1054.87 ENERGY: 2026900 6462.4096 12483.7210 5050.9810 249.4500 -113449.5979 1002.9474 1.3510 0.0000 34965.9816 -53232.7564 306.3502 -88198.7379 -53048.0956 308.3533 -12669.0923 -190.1685 455199.5437 -19.0458 -17.6521 SMD 2027000 -22.6821 -3.27834 -14.1263 0 0 -53.2005 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2027000 -11800.2 -115.398 188.161 -115.398 -11803.8 192.339 192.218 184.053 -13533.4 GPRESSURE: 2027000 477.19 -65.4798 180.147 -95.0794 188.028 -96.8653 357.827 -5.87001 -1542.42 PRESSAVG: 2027000 558.977 -52.7566 31.9799 -52.7566 527.726 57.4396 30.0015 49.7258 -1023.53 GPRESSAVG: 2027000 555.474 -58.6037 26.1613 -43.044 528.7 52.0624 32.405 45.8399 -1023.75 TIMING: 2027000 CPU: 47172.6, 0.0231234/step Wall: 47172.6, 0.0231234/step, 25.5193 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2027000 6375.9861 12438.1148 5007.8926 243.8584 -113454.8233 1011.9537 2.6768 0.0000 35166.1705 -53208.1705 308.1041 -88374.3410 -53025.7244 308.7105 -12379.1242 -292.4007 454779.5391 21.0587 20.1417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2027000 WRITING COORDINATES TO DCD FILE AT STEP 2027000 WRITING COORDINATES TO RESTART FILE AT STEP 2027000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2027000 FINISHED WRITING RESTART VELOCITIES SMD 2027100 -22.6595 -3.2606 -13.2293 0 0 -115.59 PRESSURE: 2027100 -11531.5 -213.431 -211.129 -213.431 -10979.4 262.682 -195.497 261.658 -12947.3 GPRESSURE: 2027100 863.511 -123.891 -112.931 55.0229 960.091 218.073 -73.6357 168.421 -872.511 PRESSAVG: 2027100 619.437 -80.7921 88.9902 -80.7921 531.437 76.9375 97.8103 71.9677 -1171.91 GPRESSAVG: 2027100 630.369 -74.7922 97.2772 -83.5623 529.141 78.7143 94.4156 78.7631 -1178.07 ENERGY: 2027100 6357.8242 12337.8751 5056.6507 252.7204 -113717.9383 1255.6943 1.6549 0.0000 35254.6800 -53200.8386 308.8796 -88455.5186 -53019.3779 309.5141 -11819.4056 317.0302 454481.3939 -7.0130 -6.1866 SMD 2027200 -23.1006 -3.39795 -12.7843 0 0 -146.58 PRESSURE: 2027200 -11838.1 -229.935 160.82 -229.935 -11908.4 -169.64 179.56 -191.362 -14200.2 GPRESSURE: 2027200 449.726 -216.659 94.2522 -94.6981 126.153 -109.686 171.077 -19.8701 -2096.3 PRESSAVG: 2027200 681.819 -180.186 29.039 -180.186 624.656 70.8794 44.7542 62.7142 -1246.96 GPRESSAVG: 2027200 671.973 -182.542 22.9737 -174.14 624.51 75.4982 48.6202 64.5461 -1241.4 ENERGY: 2027200 6360.9519 12282.5501 4981.8123 251.1714 -113244.3260 985.4181 1.4873 0.0000 35254.9567 -53125.9783 308.8820 -88380.9350 -52940.4247 308.3083 -12648.8920 -506.8079 456480.0291 19.8370 18.3612 SMD 2027300 -23.0526 -3.58306 -12.583 0 0 -160.638 PRESSURE: 2027300 -11745.8 49.9259 106.083 49.9259 -11584.7 -33.9891 113.902 -59.0452 -13373.7 GPRESSURE: 2027300 605.878 -37.5567 104.618 -83.3682 694.836 -225.995 74.7084 -12.2429 -1368.2 PRESSAVG: 2027300 646.825 -124.137 -13.0829 -124.137 529.807 6.77313 -2.91398 -20.182 -1084.11 GPRESSAVG: 2027300 643.453 -125.488 -21.5086 -126.296 537.725 -5.40289 -5.81338 -19.621 -1075.31 ENERGY: 2027300 6391.6834 12233.0266 5041.1414 242.3782 -113630.2330 1222.2600 1.8739 0.0000 35293.3337 -53204.5358 309.2182 -88497.8695 -53013.0974 308.9343 -12234.7297 -22.4966 455524.7191 30.8412 35.2892 SMD 2027400 -22.6578 -3.99038 -12.8 0 0 -145.628 PRESSURE: 2027400 -11455.2 -465.921 249.831 -465.921 -11482.4 168.325 258.994 153.279 -13581.2 GPRESSURE: 2027400 799.588 -346.457 349.334 -428.542 526.232 51.2096 213.58 -40.9782 -1280.87 PRESSAVG: 2027400 629.238 -114.166 26.9574 -114.166 624.622 -23.3026 36.3247 -42.4164 -1197.08 GPRESSAVG: 2027400 635.676 -104.797 42.497 -118.378 615.593 -14.6499 37.7031 -51.3873 -1204.38 ENERGY: 2027400 6387.5199 12268.6706 5069.2620 242.0491 -113571.5190 1216.5452 1.5479 0.0000 35167.7989 -53218.1253 308.1184 -88385.9243 -53033.7778 308.5712 -12172.9587 14.9827 455192.4235 18.9259 15.6299 SMD 2027500 -22.6026 -4.5879 -13.047 0 0 -128.54 PRESSURE: 2027500 -11611.8 -171.398 76.959 -171.398 -12358.6 -212.106 91.3798 -227.806 -13344.1 GPRESSURE: 2027500 568.153 -61.8227 5.78968 -33.9348 85.7539 -150.399 72.5104 -199.274 -1214.01 PRESSAVG: 2027500 590.166 -58.2578 61.3565 -58.2578 542.601 40.6866 72.7095 28.6071 -1110.31 GPRESSAVG: 2027500 586.538 -67.0848 54.605 -44.081 546.918 40.6836 76.0027 29.8733 -1109.48 ENERGY: 2027500 6406.8101 12230.1217 4986.1428 251.2182 -113514.0877 1113.9845 1.5898 0.0000 35217.6930 -53306.5274 308.5555 -88524.2204 -53123.4943 308.7492 -12438.1964 -186.7019 454790.6323 7.4863 7.9914 SMD 2027600 -22.5648 -4.3763 -13.326 0 0 -109.222 PRESSURE: 2027600 -11577.8 -64.0185 219.276 -64.0185 -12112.3 -101.074 232.047 -124.363 -13547.5 GPRESSURE: 2027600 921.497 -84.6317 10.4701 -228.466 358.312 25.3178 191.006 3.02462 -1178.62 PRESSAVG: 2027600 683.352 -19.0357 32.0519 -19.0357 519.833 61.3479 46.7572 41.1711 -1242.79 GPRESSAVG: 2027600 688.75 -4.05372 44.0721 -38.7299 520.079 58.4451 46.0678 44.0427 -1242.61 ENERGY: 2027600 6526.3288 12197.5081 5018.9950 238.7142 -113877.6120 1372.1966 2.7248 0.0000 35221.2363 -53299.9082 308.5866 -88521.1445 -53115.3262 307.8622 -12412.5122 33.7288 454541.6159 -13.2025 -11.2609 SMD 2027700 -22.5866 -3.78795 -13.2437 0 0 -115.01 PRESSURE: 2027700 -11891 68.6342 127.708 68.6342 -11661.8 19.3002 140.252 -5.91069 -13036.6 GPRESSURE: 2027700 691.014 178.342 -51.5851 23.5995 326.941 -116.181 8.91547 -12.3738 -801.856 PRESSAVG: 2027700 633.867 -23.876 119.965 -23.876 542.982 33.4341 133.501 8.36996 -1140.59 GPRESSAVG: 2027700 634.321 -35.1448 112.599 -23.6565 529.817 29.7005 122.605 4.15647 -1139.99 ENERGY: 2027700 6432.9531 12418.5383 5020.9813 247.9884 -113628.0435 1281.7895 3.3374 0.0000 34927.6199 -53294.8357 306.0141 -88222.4557 -53116.3312 308.5422 -12196.4855 72.0331 454226.6943 12.0862 8.0505 SMD 2027800 -22.7928 -3.27595 -12.8182 0 0 -144.641 PRESSURE: 2027800 -12161.3 51.0344 -79.3886 51.0344 -11494.9 -387.665 -75.7365 -404.263 -13724.8 GPRESSURE: 2027800 409.057 52.3348 41.2484 -31.6844 450.131 -296.264 84.0205 -268.291 -1233.23 PRESSAVG: 2027800 466.513 -69.1737 191.57 -69.1737 575.352 91.608 199.593 71.6004 -1071.37 GPRESSAVG: 2027800 480.701 -60.1967 198.337 -65.8009 573.976 97.5191 205.092 74.2146 -1070.97 ENERGY: 2027800 6450.6355 12209.6565 5022.1114 255.9938 -113354.8684 978.1029 3.4253 0.0000 35154.3486 -53280.5944 308.0005 -88434.9430 -53097.0721 308.4541 -12460.3150 -124.6804 454374.1616 -9.8364 -5.4304 SMD 2027900 -22.9689 -3.02895 -12.6475 0 0 -156.568 PRESSURE: 2027900 -11272.4 18.4289 337.932 18.4289 -11101.2 25.4919 329.341 15.2632 -13122.1 GPRESSURE: 2027900 1071.85 -86.8333 321.771 199.79 1139.9 55.4189 254.851 -144.445 -926.186 PRESSAVG: 2027900 664.37 60.9382 144.82 60.9382 543.765 -10.8242 141.143 -19.1352 -1163.66 GPRESSAVG: 2027900 655.435 47.9056 137.32 66.2607 557.72 -17.6882 159.439 -19.0319 -1171.92 ENERGY: 2027900 6398.3591 12212.6193 5037.9326 240.3545 -113478.5420 1208.8896 2.3255 0.0000 35066.4412 -53311.6202 307.2303 -88378.0614 -53124.3878 308.0914 -11831.9111 428.5185 453344.8475 14.8253 13.7454 SMD 2028000 -22.9104 -3.32464 -12.7929 0 0 -146.536 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2028000 -12476.4 177.912 508.883 177.912 -11750.7 -289.55 503.066 -298.511 -13334.4 GPRESSURE: 2028000 107.471 103.127 452.362 132.124 154.818 -109.983 200.817 -277.879 -1112.06 PRESSAVG: 2028000 621.626 85.8578 158.927 85.8578 549.174 4.43829 150.514 -5.60489 -1203.52 GPRESSAVG: 2028000 615.077 97.9605 162.548 79.1679 545.064 8.11338 136.459 -15.1124 -1195.89 TIMING: 2028000 CPU: 47195.9, 0.0232723/step Wall: 47195.9, 0.0232723/step, 25.6771 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2028000 6429.6741 12291.2752 5035.2075 254.2886 -113487.4134 1145.7757 1.6749 0.0000 35087.6174 -53241.8999 307.4159 -88329.5173 -53057.9215 308.6767 -12520.5176 -283.2587 454172.9151 -10.9063 -11.9156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2028000 WRITING COORDINATES TO DCD FILE AT STEP 2028000 WRITING COORDINATES TO RESTART FILE AT STEP 2028000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2028000 FINISHED WRITING RESTART VELOCITIES SMD 2028100 -22.6116 -3.68876 -12.9825 0 0 -133.433 PRESSURE: 2028100 -12498.1 56.5191 209.062 56.5191 -12146.4 -241.136 210.075 -258.106 -13228.9 GPRESSURE: 2028100 162.783 145.561 3.57327 79.5992 -146.592 -294.384 49.8479 -203.958 -1311.11 PRESSAVG: 2028100 550.559 59.6069 137.681 59.6069 491.133 50.4375 135.607 36.7292 -978.751 GPRESSAVG: 2028100 547.056 44.5306 139.633 52.5574 492.735 57.1683 134.998 42.836 -984.387 ENERGY: 2028100 6448.3760 12179.8264 5063.6901 242.8831 -112961.0757 799.9302 2.6463 0.0000 35054.8481 -53168.8755 307.1288 -88223.7237 -52985.6661 308.3091 -12624.4615 -431.6386 455948.1418 20.9802 18.4680 SMD 2028200 -22.5826 -4.13102 -12.9439 0 0 -136.183 PRESSURE: 2028200 -11944.5 438.37 322.382 438.37 -11214.6 123.207 327.015 107.575 -12682.3 GPRESSURE: 2028200 694.705 215.294 -11.5609 142.273 847.883 161.146 294.333 175.135 -737.175 PRESSAVG: 2028200 519.8 139.245 125.562 139.245 563.75 -44.793 129.288 -62.3482 -1006.86 GPRESSAVG: 2028200 523.149 153.921 118.013 143.449 563.404 -43.5109 128.396 -54.5003 -1008.04 ENERGY: 2028200 6390.4164 12318.3757 5026.8472 240.6259 -113413.8326 1130.2938 1.7185 0.0000 35145.1910 -53160.3641 307.9203 -88305.5551 -52976.4333 308.9025 -11947.1448 268.4710 453913.4574 25.5617 26.1707 LDB: ============= START OF LOAD BALANCING ============== 47244.9 LDB: ============== END OF LOAD BALANCING =============== 47244.9 SMD 2028300 -22.6193 -4.57494 -13.0774 0 0 -126.977 PRESSURE: 2028300 -11777.1 245.616 47.2775 245.616 -11518.1 -39.547 51.6503 -62.1883 -13450 GPRESSURE: 2028300 751.114 116.074 -91.0054 126.362 761.65 88.1154 303.263 -269.159 -1075.51 PRESSAVG: 2028300 443.37 103.022 103.794 103.022 497.298 80.5435 105.531 63.1203 -1068.74 GPRESSAVG: 2028300 449.329 92.1487 101.837 113.516 500.861 78.7626 114.612 54.1467 -1061.97 ENERGY: 2028300 6394.6650 12287.0165 5052.4422 257.5534 -113602.6172 1201.2232 1.8970 0.0000 35248.2565 -53159.5635 308.8233 -88407.8199 -52976.6642 309.1256 -12248.3794 145.7505 453550.5086 -42.6905 -37.2612 LDB: ============= START OF LOAD BALANCING ============== 47247.3 LDB: TIME 47247.3 LOAD: AVG 1.54352 MAX 1.57935 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26112 LDB: TIME 47247.3 LOAD: AVG 1.54352 MAX 1.57935 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26112 LDB: ============== END OF LOAD BALANCING =============== 47247.3 SMD 2028400 -22.7599 -4.66382 -13.0271 0 0 -130.543 PRESSURE: 2028400 -11843.3 121.275 -99.6474 121.275 -12013.6 318.111 -87.6706 302.183 -14124.5 GPRESSURE: 2028400 825.387 187.806 195.23 161.692 461.944 281.578 95.1872 51.5737 -1712.1 PRESSAVG: 2028400 701.445 112.573 126.966 112.573 480.632 74.0663 134.936 53.2641 -1121.99 GPRESSAVG: 2028400 697.509 122.693 126.622 105.928 478.11 79.1049 125.512 55.2845 -1121.3 ENERGY: 2028400 6459.0967 12210.7220 5047.5262 247.3801 -113766.3685 1206.1698 1.3501 0.0000 35484.4545 -53109.6691 310.8927 -88594.1236 -52919.2851 309.8349 -12660.4272 -141.5903 454320.4631 20.0306 18.1049 SMD 2028500 -22.8078 -5.16741 -13.33 0 0 -109.566 PRESSURE: 2028500 -11653.9 36.7925 -73.8194 36.7925 -11981.4 134.987 -62.3667 112.523 -13818.7 GPRESSURE: 2028500 606.82 123.396 237.126 123.888 262.433 148.948 76.7099 65.0842 -1477.67 PRESSAVG: 2028500 605.329 71.3179 -38.9099 71.3179 486.595 8.42539 -25.1736 -11.2556 -1111.76 GPRESSAVG: 2028500 604.059 66.3816 -29.4978 71.3066 485.531 5.67556 -21.4671 -5.31892 -1119.51 ENERGY: 2028500 6364.5630 12227.5743 5012.8491 263.9115 -113248.3769 1109.2165 2.4779 0.0000 35226.2868 -53041.4979 308.6308 -88267.7847 -52866.3607 310.4159 -12484.6682 -202.8074 455570.9728 -6.6122 -9.9738 SMD 2028600 -22.7826 -5.35694 -13.4181 0 0 -103.519 PRESSURE: 2028600 -12020.7 200.391 -430.861 200.391 -11358.7 347.807 -423.225 332.175 -13621.9 GPRESSURE: 2028600 282.154 108.503 -138.031 268.68 560.155 205.343 -202.56 201.74 -1341.74 PRESSAVG: 2028600 616.162 140.453 -36.28 140.453 557.701 83.7607 -26.9298 65.5071 -1197.99 GPRESSAVG: 2028600 611.42 133.354 -27.5131 141.877 550.549 76.0163 -31.8678 62.6232 -1187.32 ENERGY: 2028600 6458.9280 12327.9226 5039.6842 251.5468 -113360.9027 1095.1733 3.4048 0.0000 35056.2858 -53127.9572 307.1414 -88184.2430 -52952.4007 309.2875 -12333.7942 -166.4758 456313.3736 -8.0439 -8.4493 SMD 2028700 -22.7223 -5.57072 -13.5103 0 0 -97.1836 PRESSURE: 2028700 -10925.6 165.992 -399.629 165.992 -10821.4 -120.487 -394.975 -138.899 -12551.9 GPRESSURE: 2028700 1632.12 68.1263 -2.31476 73.9526 1127.23 121.139 -52.0056 106.856 -499.757 PRESSAVG: 2028700 618.251 44.9933 28.2871 44.9933 614.318 171.347 39.2408 154.745 -1289.27 GPRESSAVG: 2028700 621.979 49.6562 13.0392 47.6797 625.883 171.409 37.8091 157.389 -1298.56 ENERGY: 2028700 6393.4851 12210.1327 5041.3922 238.7804 -113735.5181 1390.4859 2.7137 0.0000 35304.4590 -53154.0692 309.3157 -88458.5282 -52977.2773 309.3601 -11432.9606 753.1984 454283.7352 -18.9009 -16.8983 SMD 2028800 -22.9562 -5.35531 -13.8099 0 0 -76.4308 PRESSURE: 2028800 -11281.8 -55.2071 -93.2851 -55.2071 -11375.8 -124.582 -98.6812 -144.537 -13023.5 GPRESSURE: 2028800 875.955 -218.996 85.8175 -425.768 313.207 182.947 -89.1139 142.389 -1002.24 PRESSAVG: 2028800 663.676 1.56774 -45.6279 1.56774 528.013 23.2789 -47.2507 3.50237 -1137.69 GPRESSAVG: 2028800 667.462 -3.72325 -45.816 3.17729 524.04 36.0327 -38.0107 -1.61978 -1144.42 ENERGY: 2028800 6310.1243 12374.4826 5041.8110 254.8937 -113386.6004 1177.9256 2.1109 0.0000 35124.0539 -53101.1985 307.7351 -88225.2524 -52912.6233 309.2391 -11893.6960 62.3080 454903.2347 18.0001 15.6931 SMD 2028900 -22.9453 -5.08698 -13.6925 0 0 -84.6606 PRESSURE: 2028900 -11633.7 394.022 -414.226 394.022 -11585.4 -220.589 -406.607 -251.392 -13686.3 GPRESSURE: 2028900 385.079 409.842 -462.54 271.79 279.739 2.81291 -275.376 -32.1331 -1501.74 PRESSAVG: 2028900 644.128 58.7596 4.32383 58.7596 529.721 10.6099 2.89549 -12.7777 -1241.46 GPRESSAVG: 2028900 642.137 60.9314 -2.26113 56.7572 535.389 -5.07995 6.63905 -12.671 -1231.25 ENERGY: 2028900 6333.9985 12337.8264 5005.1258 247.6724 -113080.2838 841.5722 2.6523 0.0000 35290.2831 -53021.1532 309.1915 -88311.4362 -52829.0167 308.5581 -12301.8067 -278.9753 455909.0028 -22.5362 -17.9082 SMD 2029000 -22.0704 -4.64651 -13.2067 0 0 -118.482 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2029000 -11730.4 -227.503 -51.1805 -227.503 -11712.7 201.448 -31.9717 173.594 -14235 GPRESSURE: 2029000 842.613 -237.013 -40.9055 -238.156 649.243 238.491 37.1419 125.795 -1910.49 PRESSAVG: 2029000 595.836 100.683 -62.8079 100.683 603.847 40.9603 -49.1008 8.62528 -1304.8 GPRESSAVG: 2029000 592.924 102.663 -55.1027 92.3351 599.081 45.9964 -52.4978 8.4957 -1298.97 TIMING: 2029000 CPU: 47219.1, 0.0231772/step Wall: 47219.1, 0.0231772/step, 25.5658 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2029000 6413.9910 12290.1272 5008.6624 257.2814 -113487.2826 1255.0757 4.0444 0.0000 35124.7374 -53133.3632 307.7411 -88258.1005 -52948.0742 308.7952 -12559.3540 -139.5463 454345.7225 -35.0401 -35.6541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2029000 WRITING COORDINATES TO DCD FILE AT STEP 2029000 WRITING COORDINATES TO RESTART FILE AT STEP 2029000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2029000 FINISHED WRITING RESTART VELOCITIES SMD 2029100 -22.1022 -4.03206 -12.2489 0 0 -185.101 PRESSURE: 2029100 -11603 -254.876 -58.4741 -254.876 -11802.2 123.468 -34.3895 104.078 -13486.6 GPRESSURE: 2029100 758.355 -224.11 -84.8612 -297.588 435.41 -176.099 -89.0682 -46.146 -1341.22 PRESSAVG: 2029100 680.384 10.7168 93.3552 10.7168 610.44 -22.3966 115.263 -46.0901 -1305.26 GPRESSAVG: 2029100 677.557 13.6821 101.504 15.0398 616.038 -28.5851 122.843 -45.9644 -1315.56 ENERGY: 2029100 6398.9298 12397.3989 5123.8332 249.0811 -113170.5567 976.6042 3.3789 0.0000 34914.6207 -53106.7099 305.9002 -88021.3306 -52919.8073 308.5593 -12297.2686 -49.1513 455463.2441 -4.8127 -7.3207 SMD 2029200 -22.0833 -3.69472 -12.0481 0 0 -199.119 PRESSURE: 2029200 -11142.4 -227.119 136.797 -227.119 -11153.5 -232.907 145.009 -236.945 -13868.7 GPRESSURE: 2029200 925.358 -167.272 222.152 -112.179 1158.38 -336.099 68.7342 -169.985 -1457.82 PRESSAVG: 2029200 592.365 1.56538 10.9227 1.56538 700.095 -75.5381 28.607 -86.4875 -1261.96 GPRESSAVG: 2029200 595.706 0.489071 6.27835 3.3235 694.344 -62.0352 23.7122 -88.8155 -1260.36 ENERGY: 2029200 6364.3712 12260.5781 5071.1140 248.0131 -113600.8190 1343.4056 1.8419 0.0000 35179.6302 -53131.8648 308.2220 -88311.4950 -52945.0253 308.7529 -12054.8759 208.6389 454583.8784 10.1651 9.8966 SMD 2029300 -22.3375 -3.90282 -12.3409 0 0 -178.847 PRESSURE: 2029300 -11311.2 -488.142 177.783 -488.142 -11458.8 161.057 193.705 158.896 -13394.3 GPRESSURE: 2029300 604.623 -282.34 373.281 -146.951 380.086 122.522 297.812 -43.7542 -1254.81 PRESSAVG: 2029300 724.03 -19.149 26.5231 -19.149 582.552 -43.7401 36.428 -45.9349 -1323.41 GPRESSAVG: 2029300 728.624 -24.0535 20.8096 -16.4798 579.06 -44.3661 34.1536 -40.7482 -1327.12 ENERGY: 2029300 6382.0433 12266.6961 5027.4000 246.1396 -113467.4098 1124.7694 1.8994 0.0000 35256.8742 -53161.5878 308.8988 -88418.4620 -52979.7874 309.3340 -12054.7687 -90.0349 455336.4560 -5.6091 -6.4798 SMD 2029400 -23.1105 -4.49892 -13.0032 0 0 -132.897 PRESSURE: 2029400 -11401.5 89.1909 -263.318 89.1909 -11449.5 137.082 -250.058 135.614 -13145.8 GPRESSURE: 2029400 762.745 20.2244 -161.509 165.493 643.106 81.9386 33.8496 -28.4798 -938.987 PRESSAVG: 2029400 664.038 -98.5971 91.3975 -98.5971 493.294 -5.06548 107.834 -9.43553 -1236.54 GPRESSAVG: 2029400 662.93 -94.1234 93.9012 -104.65 499.724 -6.87155 115.706 -7.63118 -1241.02 ENERGY: 2029400 6422.9770 12248.3270 4971.1261 228.1227 -113277.2793 1054.0392 1.4215 0.0000 35265.3861 -53085.8798 308.9734 -88351.2659 -52904.5055 309.4855 -11998.9442 155.6215 455475.4920 -26.4043 -26.1224 SMD 2029500 -22.8154 -4.51913 -13.3469 0 0 -109.09 PRESSURE: 2029500 -11332.9 -17.0265 507.545 -17.0265 -11332.7 -9.76046 521.711 -12.9906 -13642.5 GPRESSURE: 2029500 1009.83 -101.239 311.343 -32.1469 972.058 -46.5493 307.696 43.5087 -1184.12 PRESSAVG: 2029500 740.272 89.9298 -11.1856 89.9298 607.996 -0.320624 4.86044 -2.51857 -1372.23 GPRESSAVG: 2029500 743.389 85.4388 -11.4734 91.5267 607.131 3.13414 -0.791845 -0.942219 -1368.71 ENERGY: 2029500 6356.2209 12284.5228 5005.0326 223.3784 -113528.5571 1409.3893 2.7254 0.0000 35142.4051 -53104.8825 307.8959 -88247.2876 -52920.7085 308.7585 -12102.7354 265.9217 455113.4150 -7.9882 -6.0648 SMD 2029600 -22.9479 -4.6598 -13.1224 0 0 -124.756 PRESSURE: 2029600 -11710.4 -275.863 286.429 -275.863 -11647.4 -82.9652 297.661 -89.9133 -14074.9 GPRESSURE: 2029600 440.015 -148.096 309.165 -150.073 386.171 -96.2412 301.03 -217.94 -1793.88 PRESSAVG: 2029600 641.839 -38.6979 158.973 -38.6979 496.863 97.9078 170.459 94.1048 -1122.85 GPRESSAVG: 2029600 637.706 -37.0416 157.678 -41.0594 493.008 93.115 165.969 98.5827 -1125.02 ENERGY: 2029600 6388.0968 12353.5591 5036.5912 248.6423 -113296.3378 1012.5034 3.5339 0.0000 35184.4575 -53068.9535 308.2643 -88253.4110 -52887.3315 308.5730 -12477.5460 -322.5660 455654.4483 5.2844 1.8994 SMD 2029700 -23.0873 -4.8908 -13.0396 0 0 -130.577 PRESSURE: 2029700 -12098.8 53.8397 181.064 53.8397 -11897.6 -91.9721 180.291 -100.75 -13655 GPRESSURE: 2029700 361.92 4.08416 78.0326 126.501 435.116 -61.3776 286.047 -272.384 -1497.71 PRESSAVG: 2029700 585.111 36.326 89.3645 36.326 585.532 56.5899 93.2649 48.1497 -1092.88 GPRESSAVG: 2029700 590.118 30.7423 92.0492 32.8798 582.739 59.9713 90.6441 36.333 -1086.7 ENERGY: 2029700 6455.1162 12222.5439 4987.4332 243.0093 -113197.8019 947.9808 1.5121 0.0000 35224.3101 -53115.8964 308.6135 -88340.2065 -52932.8956 309.0904 -12550.4484 -233.5596 456459.4009 25.9198 28.7187 SMD 2029800 -22.6523 -4.70257 -13.1342 0 0 -124.078 PRESSURE: 2029800 -11646.1 -40.3663 126.751 -40.3663 -10841.7 -19.4673 126.848 -25.6005 -13207.3 GPRESSURE: 2029800 556.062 -52.6571 20.6966 74.4408 1130.15 18.8077 20.7626 -123.541 -930.304 PRESSAVG: 2029800 561.887 -72.9705 108.237 -72.9705 651.819 -2.37978 106.892 -11.5962 -1301.95 GPRESSAVG: 2029800 560.635 -68.9453 98.3358 -71.5096 658.25 4.21054 109.568 -6.23031 -1309.03 ENERGY: 2029800 6408.9637 12379.2542 5020.9778 234.4337 -113378.7143 1252.4542 1.6891 0.0000 34938.9205 -53142.0211 306.1131 -88080.9416 -52957.8929 308.1577 -11898.3567 251.9704 455626.3193 -29.4159 -30.0494 SMD 2029900 -22.7656 -4.21145 -13.0797 0 0 -127.931 PRESSURE: 2029900 -10924.4 -180.633 20.5647 -180.633 -11057.5 -280.198 26.2943 -278.453 -13610.9 GPRESSURE: 2029900 1256.63 -134.454 48.5678 -41.0345 755.408 -81.5995 1.06516 -215.831 -1202.9 PRESSAVG: 2029900 603.24 -27.5132 56.4206 -27.5132 649.139 18.9131 56.9378 15.1303 -1335.52 GPRESSAVG: 2029900 599.758 -28.949 63.9921 -27.6361 644.627 5.73672 46.9861 19.8529 -1325.32 ENERGY: 2029900 6306.0401 12263.8387 4985.9792 241.4041 -113240.8359 1105.3562 0.4895 0.0000 35205.4325 -53132.2956 308.4481 -88337.7281 -52944.4302 308.3107 -11864.2732 269.7103 455641.8123 -27.7142 -26.9777 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2030000 -23.0474 -4.02385 -13.1871 0 0 -120.537 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2030000 -12037.8 -509.765 80.0041 -509.765 -11648.9 -218.824 89.0295 -210.156 -14188.5 GPRESSURE: 2030000 34.7437 -204.944 77.4729 -229.19 403.794 53.4425 36.1887 -100.929 -1791.83 PRESSAVG: 2030000 677.533 -108 148.959 -108 656.731 110.478 158.949 115.953 -1275.78 GPRESSAVG: 2030000 682.852 -103.347 149.369 -99.6104 667.822 113.822 155.927 110.631 -1281.32 TIMING: 2030000 CPU: 47242.4, 0.023287/step Wall: 47242.4, 0.023287/step, 25.6804 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030000 6379.5456 12289.0432 4993.3911 236.8359 -113158.9566 982.3114 0.8168 0.0000 35170.6622 -53106.3503 308.1435 -88277.0125 -52917.5123 307.7768 -12625.0575 -451.0986 455491.7543 19.4956 23.1179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2030000 WRITING COORDINATES TO DCD FILE AT STEP 2030000 WRITING COORDINATES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART VELOCITIES SMD 2030100 -22.8496 -3.9295 -13.1299 0 0 -124.586 PRESSURE: 2030100 -11919.7 -644.149 -21.0204 -644.149 -11282.5 260.12 -18.9651 263.392 -13692.4 GPRESSURE: 2030100 561.943 -260.647 -88.7037 -193.772 826.982 162.699 -301.302 206.513 -1109.16 PRESSAVG: 2030100 686.421 -120.55 22.4339 -120.55 629.853 31.2082 29.8075 37.9438 -1359.93 GPRESSAVG: 2030100 687.18 -117.939 22.9551 -117.437 618.305 36.1842 35.3742 37.8712 -1359.46 ENERGY: 2030100 6291.3390 12263.4737 5025.7869 248.6891 -113631.1068 1307.2453 1.2346 0.0000 35334.3624 -53158.9758 309.5777 -88493.3383 -52973.4041 308.6868 -12298.2201 93.2559 454441.8572 -14.5507 -17.9908 SMD 2030200 -22.6034 -3.61652 -12.9559 0 0 -136.744 PRESSURE: 2030200 -11642.4 -126.377 138.274 -126.377 -11550.8 213.394 122.934 212.946 -13089.9 GPRESSURE: 2030200 809.954 -155.918 -33.5505 -9.09904 597.244 125.913 -36.1664 -21.5667 -807.568 PRESSAVG: 2030200 692.64 -87.4603 208.982 -87.4603 547.009 124.735 206.462 126.577 -1150.54 GPRESSAVG: 2030200 692.505 -89.5681 201.628 -90.3469 547.902 119.485 216.433 124.002 -1155.32 ENERGY: 2030200 6395.5116 12223.4109 5042.0671 243.8125 -113451.1429 1306.5674 1.8336 0.0000 35031.4440 -53206.4959 306.9237 -88237.9399 -53022.9793 308.3485 -12094.3669 199.8766 455261.5362 29.7027 28.3635 SMD 2030300 -22.5692 -3.9077 -13.0367 0 0 -131.199 PRESSURE: 2030300 -11681.7 96.5153 302.222 96.5153 -11486.7 203.242 291.048 196.379 -13032.4 GPRESSURE: 2030300 837.437 38.0704 101.706 191.769 607.682 235.01 135.013 110.581 -846.408 PRESSAVG: 2030300 639.088 -66.7508 167.583 -66.7508 565.592 -21.1154 154.066 -24.6956 -1239.07 GPRESSAVG: 2030300 630.125 -73.0387 174.473 -65.33 568.813 -31.4214 160.266 -27.4088 -1228.24 ENERGY: 2030300 6321.6437 12214.9811 5042.0438 247.1775 -113415.3670 1286.2604 1.2997 0.0000 35227.9257 -53074.0350 308.6452 -88301.9607 -52886.4087 307.5780 -12066.9258 199.5703 454548.0078 -11.4622 -9.7665 SMD 2030400 -22.6271 -4.27376 -13.3067 0 0 -112.51 PRESSURE: 2030400 -11907.5 -597.543 408.14 -597.543 -10789.3 14.3433 393.488 6.25967 -13187.6 GPRESSURE: 2030400 663.372 -291.642 297.114 -234.446 750.44 37.4227 103.981 -28.7258 -1080.51 PRESSAVG: 2030400 605.821 -34.9448 132.338 -34.9448 629.36 63.3182 121.258 58.5549 -1254.12 GPRESSAVG: 2030400 608.581 -25.2261 142.72 -33.594 636.455 78.2695 101.147 50.3121 -1253.71 ENERGY: 2030400 6423.3799 12320.0214 5044.6305 247.0511 -113378.9055 1120.9666 1.8185 0.0000 35193.5656 -53027.4718 308.3441 -88221.0373 -52850.4941 308.4353 -11961.4792 111.1016 455255.0868 -6.3142 -2.8899 SMD 2030500 -22.9355 -4.58949 -13.3618 0 0 -108.748 PRESSURE: 2030500 -12130.8 6.23871 43.485 6.23871 -11374.6 26.5679 25.1482 17.2945 -13668.5 GPRESSURE: 2030500 495.854 119.285 82.0113 27.7067 401.734 74.3857 117.956 15.1123 -1413.21 PRESSAVG: 2030500 599.48 -0.00860765 130.514 -0.00860767 574.88 65.1727 112.532 55.1969 -1153.92 GPRESSAVG: 2030500 602.912 -16.7961 123.161 -10.1043 564.163 55.994 133.72 62.4643 -1156.44 ENERGY: 2030500 6315.2641 12368.7130 4979.0580 242.9166 -113301.6775 1186.8024 2.6408 0.0000 35142.1973 -53064.0854 307.8941 -88206.2826 -52875.5392 309.3335 -12391.2868 -171.8754 454881.5238 6.8130 3.5458 SMD 2030600 -22.5957 -4.72749 -13.3356 0 0 -110.641 PRESSURE: 2030600 -12150.9 -382.476 -4.18894 -382.476 -11714.2 251.393 -25.7235 241.685 -13525.9 GPRESSURE: 2030600 541.649 -188.361 -16.609 -264.58 418.449 163.55 104.264 138.496 -1358.64 PRESSAVG: 2030600 661.148 -24.1099 153.727 -24.1099 521.795 90.9502 131.385 77.8631 -1193.73 GPRESSAVG: 2030600 655.68 -13.0866 145.354 -25.9443 535.64 96.3153 123.637 79.8401 -1201.55 ENERGY: 2030600 6380.1766 12193.9852 4994.4217 244.9411 -113087.0021 976.1566 2.9653 0.0000 35185.5387 -53108.8170 308.2738 -88294.3557 -52917.5940 308.7361 -12463.6608 -132.8466 456207.3939 -3.5963 -3.4098 SMD 2030700 -22.8713 -4.79083 -13.198 0 0 -120.266 PRESSURE: 2030700 -12245.9 -410.764 21.9373 -410.764 -11195.1 -64.7116 4.66155 -67.6908 -13261.5 GPRESSURE: 2030700 465.454 -155.378 161.472 -81.8257 931.367 -43.1964 84.1609 -199.37 -1074.42 PRESSAVG: 2030700 555.49 -142.885 113.338 -142.885 544.99 17.3198 91.7623 12.322 -1174.82 GPRESSAVG: 2030700 555.691 -137.863 128.195 -141.181 538.777 16.526 89.5113 2.92027 -1174.68 ENERGY: 2030700 6319.7538 12245.2785 5044.3834 245.1341 -113357.1707 1170.8673 2.1747 0.0000 35186.2097 -53143.3691 308.2797 -88329.5789 -52951.2251 309.2723 -12234.1762 107.4664 454919.1012 -24.7792 -26.7363 SMD 2030800 -22.6442 -4.37211 -12.7034 0 0 -154.701 PRESSURE: 2030800 -11663.4 -493.898 118.87 -493.898 -11405.5 14.2915 113.663 17.0284 -13130.9 GPRESSURE: 2030800 870.145 -220.491 145.651 -290.061 965.35 58.5646 136.442 34.5609 -1005.43 PRESSAVG: 2030800 564.688 -8.1965 138.658 -8.1965 597.897 16.7675 130.467 16.964 -1196.91 GPRESSAVG: 2030800 554.953 -14.4628 129.005 7.54143 601.877 26.8787 132.113 21.5046 -1195.07 ENERGY: 2030800 6358.6868 12209.7662 5047.5516 245.1710 -113478.4165 1301.7261 1.4851 0.0000 35267.8122 -53046.2174 308.9946 -88314.0296 -52859.4806 309.0544 -12066.6100 276.6872 454221.0360 -11.4404 -12.7474 SMD 2030900 -22.4726 -4.2268 -12.8187 0 0 -146.762 PRESSURE: 2030900 -11520.5 -38.3629 239.26 -38.3629 -11310.1 252.54 239.873 245.612 -13832.3 GPRESSURE: 2030900 633.258 12.3601 243.041 -36.3861 792.563 297.855 264.974 124.974 -1348.8 PRESSAVG: 2030900 703.478 -41.0515 179.803 -41.0515 670.811 -95.7666 176.689 -98.7193 -1341.15 GPRESSAVG: 2030900 714.666 -44.893 170.219 -62.0335 661.451 -96.5538 176.246 -92.9063 -1334.04 ENERGY: 2030900 6343.2670 12233.4452 5047.4423 256.2387 -113509.6230 1225.3385 1.0740 0.0000 35296.3633 -53106.4539 309.2448 -88402.8172 -52923.8111 309.3029 -12220.9560 25.6737 453713.6863 11.0468 14.0268 SMD 2031000 -22.9426 -4.14673 -12.5624 0 0 -164.635 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2031000 -11563.4 106.034 -67.9312 106.034 -11079.1 22.3809 -75.4292 7.44246 -13189 GPRESSURE: 2031000 624.638 201.735 -33.9694 68.7103 860.509 67.1695 45.8103 -145.837 -1103.34 PRESSAVG: 2031000 569.691 -42.3156 136.39 -42.3156 739.425 9.3715 130.626 -2.78703 -1344.25 GPRESSAVG: 2031000 573.776 -37.4607 145.022 -43.0454 733.538 3.16778 136.22 -7.61535 -1348.91 TIMING: 2031000 CPU: 47265.6, 0.0232145/step Wall: 47265.6, 0.0232145/step, 25.594 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2031000 6361.5813 12215.8008 5011.0756 245.0610 -113344.9733 975.9588 0.9901 0.0000 35409.9237 -53124.5821 310.2397 -88534.5058 -52937.2469 308.4439 -11943.8229 127.2689 454339.5303 -11.7096 -13.8653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2031000 WRITING COORDINATES TO DCD FILE AT STEP 2031000 WRITING COORDINATES TO RESTART FILE AT STEP 2031000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2031000 FINISHED WRITING RESTART VELOCITIES SMD 2031100 -23.0267 -4.16312 -12.6062 0 0 -161.665 PRESSURE: 2031100 -11360.3 -352.974 203.785 -352.974 -11113.7 -226.985 199.619 -239.874 -13268 GPRESSURE: 2031100 807.44 -375.279 12.3925 -213.34 794.071 44.9409 195.849 132.756 -1070.6 PRESSAVG: 2031100 695.014 -39.5595 182.78 -39.5595 671.203 40.487 175.435 25.2841 -1392.23 GPRESSAVG: 2031100 699.248 -30.9067 174.224 -35.9869 685.955 36.9962 173.418 36.9301 -1396.94 ENERGY: 2031100 6387.9615 12075.0590 5000.9214 251.7188 -113612.2863 1612.3289 0.5925 0.0000 35155.8350 -53127.8691 308.0136 -88283.7041 -52940.6558 309.0280 -11914.0110 176.9688 454186.9490 -8.6715 -3.9130 SMD 2031200 -22.6469 -4.54188 -13.1893 0 0 -121.222 PRESSURE: 2031200 -11341.6 -30.9397 212.035 -30.9397 -11664.3 -244.662 203.216 -255.902 -13824.4 GPRESSURE: 2031200 652.168 -100.721 165.87 -85.2191 376.707 -45.4841 274.623 -6.80236 -1564.75 PRESSAVG: 2031200 752.404 -184.449 189.525 -184.449 588.872 14.4326 183.909 2.30311 -1376.46 GPRESSAVG: 2031200 754.356 -185.704 196.942 -179.858 585.596 20.217 181.708 -3.6717 -1370.84 ENERGY: 2031200 6292.1171 12169.6319 5056.2572 256.0115 -113409.4691 1320.5892 0.8590 0.0000 35195.5885 -53118.4148 308.3619 -88314.0033 -52936.0203 308.8186 -12276.7778 -178.6253 455337.6998 -11.7273 -10.2944 SMD 2031300 -22.201 -4.17648 -13.2883 0 0 -114.411 PRESSURE: 2031300 -11490.4 -88.0441 147.788 -88.0441 -11843.7 -341.608 134.239 -361.655 -13919.9 GPRESSURE: 2031300 766.432 -184.858 163.08 -162.511 370.099 -189.217 218.008 -296.452 -1555.97 PRESSAVG: 2031300 720.296 -48.2916 135.733 -48.2916 639.871 -6.07447 125.078 -24.7371 -1241.71 GPRESSAVG: 2031300 717.344 -51.7532 132.525 -52.2141 638.521 -15.0667 121.153 -34.3446 -1238.58 ENERGY: 2031300 6380.6897 12206.2997 5011.7111 235.0393 -113284.3141 1174.3269 2.4691 0.0000 35209.2813 -53064.4970 308.4818 -88273.7783 -52879.2430 308.6380 -12417.9975 -139.8126 453955.4880 39.4843 39.0958 SMD 2031400 -22.6621 -3.92039 -12.6739 0 0 -157.168 PRESSURE: 2031400 -11675.8 -169.451 118.608 -169.451 -12142.9 -219.725 108.941 -237.492 -14151.1 GPRESSURE: 2031400 883.405 -208.642 166.199 -288.472 105.787 -154.809 141.946 -245.009 -1671.29 PRESSAVG: 2031400 706.916 -89.6441 95.0587 -89.6441 578.313 -104.081 81.6293 -125.008 -1284.36 GPRESSAVG: 2031400 707.541 -89.6801 93.6814 -96.3592 578.827 -104.277 92.0326 -121.411 -1290.74 ENERGY: 2031400 6348.4310 12129.2806 5102.2878 246.4199 -113503.8103 1208.5511 1.7714 0.0000 35390.0071 -53077.0614 310.0652 -88467.0685 -52887.0433 308.8691 -12656.5952 -227.3657 454435.0661 0.2902 -1.4570 SMD 2031500 -23.0263 -3.7929 -12.7039 0 0 -155.153 PRESSURE: 2031500 -11374.6 0.599806 115.183 0.599806 -11623 -108.886 109.847 -130.335 -13197.4 GPRESSURE: 2031500 1121.56 20.7512 72.1241 -52.5549 733.713 -82.8895 148.426 -243.445 -989.574 PRESSAVG: 2031500 740.252 -83.9601 152.504 -83.9601 491.848 -56.7087 142.161 -75.6759 -1242.18 GPRESSAVG: 2031500 741.953 -92.4415 156.37 -67.4714 486.21 -48.9403 124.45 -75.9681 -1243.08 ENERGY: 2031500 6509.2473 12295.2151 5028.3293 234.7035 -113482.4004 1313.0146 2.0430 0.0000 35016.7145 -53083.1331 306.7947 -88099.8476 -52906.2366 309.5197 -12064.9763 288.5654 454875.4545 -3.3603 -4.9718 SMD 2031600 -22.7245 -4.28861 -12.9415 0 0 -138.717 PRESSURE: 2031600 -11275 70.0316 169.166 70.0316 -11613.5 -137.555 168.331 -162.833 -13285.7 GPRESSURE: 2031600 866.549 157.56 87.8816 83.7868 591.587 -174.097 -17.2048 -234.595 -1177.41 PRESSAVG: 2031600 740.579 1.03363 58.0739 1.03363 494.795 -101.666 54.0366 -124.952 -1250.46 GPRESSAVG: 2031600 728.145 7.09589 58.4013 0.34852 497.625 -98.7367 72.2845 -126.674 -1248.55 ENERGY: 2031600 6399.3171 12255.2349 4969.2587 245.3672 -113742.4622 1535.5403 1.5455 0.0000 35280.6707 -53055.5280 309.1073 -88336.1987 -52872.5317 309.1558 -12058.0926 93.5764 454925.4089 -5.0276 -7.5921 SMD 2031700 -22.9357 -3.99755 -13.2124 0 0 -119.965 PRESSURE: 2031700 -11806.6 -41.3858 600.459 -41.3858 -11932 214.487 593.623 191.792 -13196.2 GPRESSURE: 2031700 306.551 -75.9072 420.645 -45.4818 -94.8565 155.861 224.353 144.195 -1303.49 PRESSAVG: 2031700 742.805 -13.7183 212.055 -13.7183 553.484 4.89457 209.675 -23.9255 -1269.81 GPRESSAVG: 2031700 743.14 -13.0315 213.587 -19.3072 559.003 -1.93949 188.224 -19.2955 -1276.07 ENERGY: 2031700 6349.0108 12218.6646 5035.3142 243.8014 -113091.0515 1028.3933 1.3810 0.0000 35272.9829 -52941.5034 309.0399 -88214.4863 -52753.5703 309.9984 -12311.6283 -363.9329 455774.2802 8.8257 8.6918 SMD 2031800 -23.0835 -4.30112 -13.2359 0 0 -118.398 PRESSURE: 2031800 -10892.4 -183.464 277.945 -183.464 -11840.2 -287.993 266.4 -308.551 -13447.9 GPRESSURE: 2031800 792.857 -75.7742 350.1 140.796 340.142 -31.6867 201.825 -222.338 -1363.64 PRESSAVG: 2031800 734.184 -15.3366 164.622 -15.3366 523.856 -98.2885 154.37 -119.743 -1281.45 GPRESSAVG: 2031800 733.24 -19.9757 162.399 -22.8859 537.566 -95.2839 171.461 -116.589 -1277.64 ENERGY: 2031800 6370.3579 12181.0543 5066.6923 247.8717 -113398.3213 1233.6356 1.4762 0.0000 35440.2027 -52857.0308 310.5050 -88297.2334 -52666.4716 309.3800 -12060.2134 -76.8804 454874.2062 -7.8048 -2.2778 SMD 2031900 -23.0773 -4.05945 -12.9722 0 0 -136.789 PRESSURE: 2031900 -11479 -306.305 192.764 -306.305 -11734.4 127.531 182.497 119.446 -13728.4 GPRESSURE: 2031900 761.768 -54.7789 46.6919 38.9953 503.896 141.149 218.33 88.7742 -1332.59 PRESSAVG: 2031900 643.721 -69.3788 131.255 -69.3788 601.051 -34.0161 119.15 -48.2572 -1259 GPRESSAVG: 2031900 653.377 -66.4857 131.111 -61.2099 593.842 -39.243 119.379 -46.5154 -1253.67 ENERGY: 2031900 6388.1540 12272.8686 5085.8097 251.5375 -113133.4089 1007.3517 1.0808 0.0000 35373.8954 -52752.7111 309.9241 -88126.6066 -52565.8247 310.6431 -12313.9329 -22.3087 454938.8073 -4.7439 -2.1499 SMD 2032000 -23.0675 -3.82581 -12.912 0 0 -141.041 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2032000 -11917.1 -100.593 -224.057 -100.593 -12126.4 76.2939 -234.324 70.3147 -14669.1 GPRESSURE: 2032000 473.817 79.0568 -235.523 -117.967 282.939 59.8334 30.5618 175.319 -2167.68 PRESSAVG: 2032000 842.532 82.6388 84.9412 82.6388 454.997 2.18137 76.2368 -5.13161 -1280.32 GPRESSAVG: 2032000 834.458 80.0072 85.203 79.223 454.126 -2.71397 87.4415 -10.696 -1275.23 TIMING: 2032000 CPU: 47288.8, 0.0231623/step Wall: 47288.8, 0.0231623/step, 25.53 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2032000 6367.7474 12333.3451 5112.6248 250.8926 -113132.4839 976.4457 0.9617 0.0000 35327.2239 -52763.2427 309.5152 -88090.4666 -52567.8815 310.5080 -12904.1581 -470.3078 456451.3012 5.7371 4.4503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2032000 WRITING COORDINATES TO DCD FILE AT STEP 2032000 WRITING COORDINATES TO RESTART FILE AT STEP 2032000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2032000 FINISHED WRITING RESTART VELOCITIES SMD 2032100 -22.8286 -3.72314 -13.3434 0 0 -111.14 PRESSURE: 2032100 -11487.1 -273.101 165.842 -273.101 -12067.4 -226.19 141.095 -243.458 -13948.8 GPRESSURE: 2032100 919.214 50.4779 101.806 -155.047 573.289 -99.8318 84.8247 29.6363 -1323.76 PRESSAVG: 2032100 802.699 -58.739 161.007 -58.739 416.458 30.1421 141.25 19.8922 -1245.05 GPRESSAVG: 2032100 799.559 -58.568 168.59 -51.3972 414.74 36.3043 120.345 28.6139 -1260.04 ENERGY: 2032100 6493.6185 12189.5423 5029.1841 250.6663 -113369.5547 1283.8040 2.1310 0.0000 35250.3571 -52870.2514 308.8417 -88120.6085 -52690.8530 309.7697 -12501.0634 56.2489 455371.3445 -8.6297 -15.2474 SMD 2032200 -22.8453 -3.68098 -13.3098 0 0 -113.542 PRESSURE: 2032200 -11454.4 -395.726 318.045 -395.726 -12123.5 131.957 293.535 122.817 -13691.7 GPRESSURE: 2032200 570.192 -59.1396 16.9442 -23.1335 78.4125 71.2707 143.647 -6.53412 -1552.74 PRESSAVG: 2032200 828.601 -108.52 159.445 -108.52 349.028 54.9251 139.328 43.0773 -1191.31 GPRESSAVG: 2032200 828.127 -107.699 152.297 -110.819 342.49 55.8661 146.154 34.7456 -1190.18 ENERGY: 2032200 6405.1097 12172.4569 5052.6533 239.9222 -113229.4297 1132.5929 1.9194 0.0000 35235.4039 -52989.3712 308.7107 -88224.7752 -52809.7449 309.0927 -12423.2162 -301.3778 456414.5437 -4.5605 -6.5212 LDB: ============= START OF LOAD BALANCING ============== 47337.8 LDB: ============== END OF LOAD BALANCING =============== 47337.8 SMD 2032300 -23.0342 -3.28415 -12.9303 0 0 -139.979 PRESSURE: 2032300 -11070.6 -210.947 103.05 -210.947 -11690.2 -411.109 88.8901 -429.888 -12783.6 GPRESSURE: 2032300 979.26 -100.623 -11.8461 -102.737 760.317 -255.86 158.046 -392.171 -609.14 PRESSAVG: 2032300 740.262 -49.0531 135.022 -49.0531 383.992 51.8969 118.929 37.5038 -1159.66 GPRESSAVG: 2032300 735.026 -52.0488 140.897 -53.3123 391.893 46.7965 128.908 32.7556 -1155.47 ENERGY: 2032300 6442.2368 12312.1814 5028.9740 256.1429 -113494.7746 1285.1301 1.6055 0.0000 35104.9062 -53063.5977 307.5674 -88168.5039 -52883.4043 308.9031 -11848.1591 376.8124 454410.1707 -11.8008 -9.5183 LDB: ============= START OF LOAD BALANCING ============== 47340.2 LDB: TIME 47340.2 LOAD: AVG 1.54785 MAX 1.59014 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26343 LDB: TIME 47340.2 LOAD: AVG 1.54785 MAX 1.59014 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26343 LDB: ============== END OF LOAD BALANCING =============== 47340.2 SMD 2032400 -23.0289 -3.17667 -12.9234 0 0 -140.528 PRESSURE: 2032400 -11334.3 -372.155 -179.1 -372.155 -11720.3 88.5261 -206.696 66.1115 -13437.2 GPRESSURE: 2032400 509.353 13.6618 -40.3396 -130.198 607.543 -89.1225 -62.416 21.2092 -1265.23 PRESSAVG: 2032400 887.3 -48.2126 142.638 -48.2126 369.478 10.4045 123.65 -11.1955 -1292.43 GPRESSAVG: 2032400 890.244 -43.2187 131.577 -53.6829 367.345 24.5067 125.793 -13.3283 -1284.23 ENERGY: 2032400 6401.6389 12334.7420 5042.1476 245.6564 -113295.6655 1079.9576 3.2381 0.0000 35070.7729 -53117.5120 307.2683 -88188.2849 -52929.6211 308.9594 -12163.9192 -49.4453 455664.9875 -11.8826 -8.8810 SMD 2032500 -22.9321 -3.75359 -13.2654 0 0 -116.837 PRESSURE: 2032500 -11275.7 -439.521 132.843 -439.521 -11314.5 72.4506 99.927 40.1708 -13210.3 GPRESSURE: 2032500 711.344 -79.0089 190.143 -341.707 570.004 -134.218 17.7129 -3.6487 -902.612 PRESSAVG: 2032500 678.715 -121.389 186.179 -121.389 434.526 39.5768 152.871 12.5842 -1178.3 GPRESSAVG: 2032500 680.852 -122.416 183.662 -118.952 429.415 24.9057 147.345 22.605 -1187 ENERGY: 2032500 6407.7303 12247.4591 5073.6338 248.5563 -113376.5658 1019.5498 4.7957 0.0000 35164.4421 -53210.3987 308.0890 -88374.8408 -53031.2931 309.3501 -11933.4888 126.2450 455618.3991 -21.6850 -25.5782 SMD 2032600 -23.0575 -3.97297 -13.5609 0 0 -96.3733 PRESSURE: 2032600 -10711.5 -372.5 -183.312 -372.5 -11339 127.461 -202.232 99.0848 -13484.8 GPRESSURE: 2032600 1082.13 -251.548 -25.8273 -45.5604 582.535 86.4395 80.6783 -36.83 -1157.66 PRESSAVG: 2032600 713.863 -81.6488 74.9972 -81.6488 558.445 76.6143 51.2273 44.509 -1299.77 GPRESSAVG: 2032600 717.692 -83.1635 84.4367 -72.5202 556.015 69.1317 49.5587 45.6003 -1295.91 ENERGY: 2032600 6371.3353 12193.6278 5023.8253 245.1435 -113389.3155 1297.4733 2.9315 0.0000 35080.2332 -53174.7456 307.3512 -88254.9788 -52992.6363 308.2514 -11845.1190 169.0014 455979.9927 -9.1550 -7.4016 SMD 2032700 -23.249 -3.70173 -13.5931 0 0 -94.2054 PRESSURE: 2032700 -11858.2 -166.842 304.324 -166.842 -11828.3 89.8154 296.261 64.8734 -14166.7 GPRESSURE: 2032700 225.611 -36.6488 328.433 -188.56 349.337 102.486 322.012 32.4403 -1695.62 PRESSAVG: 2032700 840.579 -124.436 83.1266 -124.436 528.013 32.6915 74.7793 6.02586 -1365.96 GPRESSAVG: 2032700 842.584 -120.16 77.9473 -124.949 546.089 42.2821 80.873 5.04335 -1370.45 ENERGY: 2032700 6360.7164 12204.3581 5108.0006 249.1486 -113312.9281 1085.3512 2.2043 0.0000 35158.6622 -53144.4868 308.0383 -88303.1490 -52959.1565 308.5254 -12617.7215 -373.5564 456546.1062 0.8769 6.0754 SMD 2032800 -22.9653 -3.56206 -13.3166 0 0 -113.489 PRESSURE: 2032800 -11955 -11.5005 157.749 -11.5005 -11338.3 -43.4769 136.631 -55.512 -13773.8 GPRESSURE: 2032800 531.968 158.76 -52.6553 154.284 624.193 20.7111 93.0391 8.37131 -1409.16 PRESSAVG: 2032800 756.596 -141.565 126.081 -141.565 550.202 -49.6851 111.389 -67.8512 -1315.2 GPRESSAVG: 2032800 752.678 -131.778 125.25 -154.769 534.032 -53.0441 102.274 -63.7329 -1311.29 ENERGY: 2032800 6454.4134 12299.7074 5076.5450 250.5199 -113414.8681 1082.1552 1.7547 0.0000 35099.6517 -53150.1207 307.5213 -88249.7725 -52964.4788 308.8710 -12355.6774 -84.3334 455575.3052 -2.8007 -8.1937 SMD 2032900 -22.846 -3.40033 -13.3187 0 0 -113.408 PRESSURE: 2032900 -10918.7 -94.1192 -130.882 -94.1192 -11770.3 114.929 -153.786 95.2792 -13615.5 GPRESSURE: 2032900 1334.54 172.339 11.891 229.175 597.292 -39.4224 -12.9914 -194.737 -1211.99 PRESSAVG: 2032900 798.16 -1.6399 120.505 -1.6399 556.523 -21.7082 96.2597 -39.7206 -1270.95 GPRESSAVG: 2032900 800.323 -10.0863 124.586 3.18612 562.854 -18.6636 103.169 -48.8309 -1278.15 ENERGY: 2032900 6352.3016 12211.7404 5116.6104 246.2830 -113598.3960 1308.2202 2.8989 0.0000 35213.4165 -53146.9252 308.5181 -88360.3416 -52959.2959 308.4442 -12101.4780 239.9501 455510.8155 27.9098 28.3410 SMD 2033000 -23.0112 -3.70026 -13.6276 0 0 -92.0163 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2033000 -11300.6 226.602 215.565 226.602 -12297.1 0.894385 186.963 -19.3644 -13609.8 GPRESSURE: 2033000 744.461 306.846 294.995 24.2703 184.225 182.805 169.205 -193.004 -1388 PRESSAVG: 2033000 777.162 14.9004 92.5343 14.9004 426.974 -91.3797 67.9597 -111.962 -1259.51 GPRESSAVG: 2033000 781.522 16.2171 104.514 8.65207 425.575 -93.1499 57.323 -117.642 -1261.37 TIMING: 2033000 CPU: 47312, 0.0232864/step Wall: 47312, 0.0232864/step, 25.6604 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2033000 6388.9807 12130.0338 5032.5969 257.6228 -113364.2465 1153.1665 3.6201 0.0000 35354.2852 -53043.9405 309.7523 -88398.2257 -52853.3513 309.6274 -12402.4743 -153.1062 456434.2733 -18.4573 -18.0899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2033000 WRITING COORDINATES TO DCD FILE AT STEP 2033000 WRITING COORDINATES TO RESTART FILE AT STEP 2033000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2033000 FINISHED WRITING RESTART VELOCITIES SMD 2033100 -23.3474 -3.71275 -13.6326 0 0 -91.7422 PRESSURE: 2033100 -11480 -134.389 -329.704 -134.389 -11830.6 -83.2517 -350.126 -106.29 -13281 GPRESSURE: 2033100 513.354 -152.349 -82.8872 -129.704 521.255 20.4979 -226.848 -225.957 -1227.55 PRESSAVG: 2033100 738.763 -75.1062 113.359 -75.1062 397.503 -49.7319 87.8178 -69.471 -1120.28 GPRESSAVG: 2033100 737.465 -71.5242 114.736 -70.948 397.833 -37.2228 81.9919 -60.2841 -1116.8 ENERGY: 2033100 6399.3128 12152.7011 5026.8768 239.2689 -113075.6798 1080.8689 2.8734 0.0000 35182.2952 -52991.4826 308.2454 -88173.7778 -52807.7573 308.9812 -12197.1997 -64.3121 456770.8771 5.3296 6.1677 SMD 2033200 -23.0061 -3.3649 -13.6659 0 0 -89.4946 PRESSURE: 2033200 -10931.2 -247.312 534.283 -247.312 -11580.7 34.1765 515.002 4.89533 -13211.7 GPRESSURE: 2033200 1159.56 -188.217 449.753 -120.708 382.363 135.04 361.741 -50.5127 -881.991 PRESSAVG: 2033200 695.489 -83.3074 74.4771 -83.3074 406.288 23.3024 54.8295 -5.91402 -1085.78 GPRESSAVG: 2033200 697.663 -78.8994 63.015 -76.9777 399.428 10.1045 70.4386 -6.63013 -1085.84 ENERGY: 2033200 6391.2274 12225.1793 5029.6194 246.7591 -113120.0172 1136.4647 3.7582 0.0000 35181.7954 -52905.2137 308.2410 -88087.0091 -52717.7789 308.7648 -11907.8994 219.9787 456126.3068 5.3308 3.7511 SMD 2033300 -22.7022 -3.5376 -13.8901 0 0 -73.9866 PRESSURE: 2033300 -11098.5 40.9049 -133.407 40.9049 -11510.7 75.2546 -157.937 50.2753 -13209.8 GPRESSURE: 2033300 933.865 210.087 20.9795 79.0159 436.83 74.9602 -99.6638 85.2627 -1071.48 PRESSAVG: 2033300 766.6 -44.1855 147.792 -44.1855 375.586 -35.0097 125.534 -63.304 -1196.52 GPRESSAVG: 2033300 764.421 -52.9181 148.286 -41.8567 379.891 -34.4589 117.727 -64.5481 -1193.1 ENERGY: 2033300 6321.4034 12269.7640 5006.3467 234.3421 -113303.3489 1294.0065 3.2736 0.0000 35260.2938 -52913.9188 308.9288 -88174.2126 -52726.3796 308.9654 -11939.6819 99.7385 455796.5837 -18.1130 -16.2622 SMD 2033400 -22.6229 -2.99726 -14.1487 0 0 -56.0879 PRESSURE: 2033400 -11313 -414.572 471.993 -414.572 -11656 -59.4871 448.003 -86.1962 -12985.3 GPRESSURE: 2033400 661.692 -175.095 358.47 -155.218 459.162 11.9816 477.725 49.7876 -924.633 PRESSAVG: 2033400 899.1 -39.1027 100.382 -39.1027 311.463 -66.8894 77.2956 -88.8178 -1213.53 GPRESSAVG: 2033400 896.46 -36.6555 94.5462 -39.1745 321.688 -61.0652 74.515 -78.9185 -1220.67 ENERGY: 2033400 6376.4107 12333.0191 5051.7120 243.5244 -113529.6696 1364.1031 2.7885 0.0000 35261.4093 -52896.7024 308.9385 -88158.1117 -52706.8845 309.0796 -11984.7650 65.4071 454983.6908 -0.9899 -0.8417 SMD 2033500 -22.3005 -3.08484 -14.0481 0 0 -63.1512 PRESSURE: 2033500 -11257.3 -240.983 115.788 -240.983 -12118.6 -142.382 98.9052 -173.94 -13668 GPRESSURE: 2033500 641.227 -167.135 100.006 -195.568 147.393 -193.371 240.018 -310.263 -1491.97 PRESSAVG: 2033500 879.397 -0.594201 153.349 -0.594201 324.148 -104.902 129.966 -134.891 -1151.3 GPRESSAVG: 2033500 882.889 2.95109 151.988 -7.84521 319.824 -96.0307 137.291 -143.532 -1146.08 ENERGY: 2033500 6338.3073 12364.1008 4985.1783 235.0558 -112992.3290 1091.0986 3.3539 0.0000 35141.4577 -52833.7766 307.8876 -87975.2343 -52648.7104 309.0583 -12347.9425 -234.4511 456627.1308 17.4142 18.8782 SMD 2033600 -22.4687 -3.03966 -14.0717 0 0 -61.5761 PRESSURE: 2033600 -11245.1 -92.2035 329.411 -92.2035 -11766.5 -215.086 317.779 -249.145 -13199.9 GPRESSURE: 2033600 1034.12 -4.11573 170.817 70.4241 538.204 -12.0973 195.264 -168.949 -1162.54 PRESSAVG: 2033600 771.822 -137.23 211.902 -137.23 316.183 22.4013 196.991 -9.38078 -1158.65 GPRESSAVG: 2033600 774.981 -141.656 216.344 -130.115 321.47 14.9308 188.581 -0.683922 -1155.68 ENERGY: 2033600 6315.2694 12430.6985 4992.8802 237.5747 -113152.8720 1213.8533 3.3287 0.0000 35185.2174 -52774.0497 308.2710 -87959.2671 -52584.4792 310.1284 -12070.4932 136.5976 456267.0264 -23.5500 -19.7425 SMD 2033700 -22.5556 -2.80873 -13.9726 0 0 -68.5364 PRESSURE: 2033700 -11944 68.808 299.2 68.808 -11783.6 -373.652 282.182 -402.258 -13207.5 GPRESSURE: 2033700 851.085 93.772 264.622 17.4255 596.554 -229.848 273.647 -262.456 -1147.19 PRESSAVG: 2033700 741.144 -83.8818 58.872 -83.8818 274.038 41.0052 44.0385 13.8837 -1042.46 GPRESSAVG: 2033700 739.117 -88.317 66.6181 -91.4676 269.74 40.1295 47.6983 4.57948 -1052.84 ENERGY: 2033700 6405.3931 12207.4154 5022.4951 240.0679 -113261.6437 1238.6651 2.4849 0.0000 35343.1760 -52801.9463 309.6549 -88145.1222 -52625.2215 310.3904 -12311.7079 100.1504 456170.0440 -9.0925 -14.6621 SMD 2033800 -22.6996 -2.69783 -14.0471 0 0 -63.4274 PRESSURE: 2033800 -12026.3 -115.416 439.833 -115.416 -11735.7 -79.7247 422.344 -111.33 -13574.6 GPRESSURE: 2033800 477.901 8.7806 307.937 32.4024 626.448 -24.4776 303.636 -74.7617 -1460.94 PRESSAVG: 2033800 644.008 -44.745 149.026 -44.745 425.618 -15.6349 135.852 -46.935 -1094.95 GPRESSAVG: 2033800 638.165 -40.1116 137.04 -35.2137 425.623 -13.5887 131.844 -36.742 -1094.6 ENERGY: 2033800 6457.8461 12285.7727 5033.5903 241.2490 -113646.9279 1491.6094 2.8341 0.0000 35219.6587 -52914.3676 308.5727 -88134.0263 -52722.8695 309.4144 -12445.5495 -118.8640 456694.4268 -8.4411 -10.2707 SMD 2033900 -22.5572 -2.91354 -14.3096 0 0 -45.258 PRESSURE: 2033900 -11452 -97.3635 7.21196 -97.3635 -11873.7 329.524 -17.2844 297.647 -13688.8 GPRESSURE: 2033900 822.759 104.999 -41.1661 95.1161 273.18 134.25 34.4042 317.386 -1634.39 PRESSAVG: 2033900 713.276 71.9614 107.603 71.9614 340.058 19.184 86.4863 -10.66 -1062.6 GPRESSAVG: 2033900 707.218 64.8079 102.095 64.2247 328.51 17.2776 91.0747 -11.6212 -1062.59 ENERGY: 2033900 6397.6757 12226.1441 5028.2099 230.1466 -113470.8879 1362.0550 3.6449 0.0000 35337.3337 -52885.6781 309.6037 -88223.0118 -52702.0812 309.6124 -12338.1550 -179.4830 456921.4919 -3.0872 -8.9547 SMD 2034000 -22.7008 -2.80215 -14.0732 0 0 -61.7523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2034000 -11302 -423.294 -157.896 -423.294 -11838.1 -36.8259 -188.973 -61.0536 -13132.4 GPRESSURE: 2034000 718.445 -275.376 -74.5371 13.2808 115.346 62.7192 -49.4154 45.6193 -1258.66 PRESSAVG: 2034000 572.103 -93.9189 34.5732 -93.9189 380.333 59.4229 6.09834 30.166 -1039.31 GPRESSAVG: 2034000 570.786 -88.0223 49.9224 -101.106 389.077 60.0727 5.24017 27.3626 -1039.69 TIMING: 2034000 CPU: 47335.3, 0.0232831/step Wall: 47335.3, 0.0232831/step, 25.6503 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2034000 6374.9954 12225.8312 5094.9464 264.0283 -113368.1150 1291.2809 3.6193 0.0000 35302.4119 -52811.0017 309.2978 -88113.4137 -52619.8145 309.4901 -12090.8413 -141.6227 456440.5686 -28.9567 -26.6098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2034000 WRITING COORDINATES TO DCD FILE AT STEP 2034000 WRITING COORDINATES TO RESTART FILE AT STEP 2034000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2034000 FINISHED WRITING RESTART VELOCITIES SMD 2034100 -22.5064 -2.97817 -14.2031 0 0 -52.7942 PRESSURE: 2034100 -10977.6 -100.743 -50.9952 -100.743 -10971.3 135.124 -77.2184 108.094 -12742.9 GPRESSURE: 2034100 812.016 33.8366 -107.144 -11.2615 631.178 11.6083 -87.3508 -143.549 -989.157 PRESSAVG: 2034100 642.732 -43.07 -32.7351 -43.07 500.451 54.1339 -64.5162 28.2811 -1085.27 GPRESSAVG: 2034100 648.274 -45.1046 -37.7601 -22.7789 498.036 46.6779 -62.4348 22.3454 -1077.37 ENERGY: 2034100 6399.8668 12293.2432 5032.8891 253.1212 -113524.9833 1288.6250 2.9835 0.0000 35448.9374 -52805.3171 310.5815 -88254.2546 -52615.7854 309.9708 -11563.9320 151.3457 454786.1353 19.3060 22.9793 SMD 2034200 -22.5201 -2.99804 -14.1663 0 0 -55.4206 PRESSURE: 2034200 -11320.1 -138.901 131.032 -138.901 -11866.2 -87.4759 108.879 -109.9 -12868.6 GPRESSURE: 2034200 646.4 -120.071 167.339 -137.568 156.91 -31.6233 -163.576 6.97337 -1161.04 PRESSAVG: 2034200 573.815 -35.5136 31.1586 -35.5136 471.073 -36.0078 6.98091 -62.4283 -1117.64 GPRESSAVG: 2034200 584.06 -32.0499 29.1244 -51.1813 479.569 -31.2354 4.46518 -60.6461 -1122.59 ENERGY: 2034200 6427.9877 12292.7509 5093.2963 249.4940 -113083.7875 1114.0402 2.1683 0.0000 35132.9218 -52771.1284 307.8128 -87904.0502 -52582.6611 309.5035 -12018.3161 -119.2427 455882.4579 -24.2517 -19.6538 SMD 2034300 -22.3584 -3.13266 -14.6038 0 0 -25.0968 PRESSURE: 2034300 -12036.9 -123.69 -195.323 -123.69 -11440.1 259.32 -217.46 236.133 -12801.4 GPRESSURE: 2034300 682.831 202.702 -168.482 -1.37438 819.818 98.6522 -62.9237 354.418 -816.85 PRESSAVG: 2034300 721.683 137.751 22.5744 137.751 406.618 11.4995 2.18159 -9.93125 -1049.53 GPRESSAVG: 2034300 728.665 143.469 39.5686 130.102 410.615 18.3197 -8.39081 -9.25251 -1051.07 ENERGY: 2034300 6457.0532 12258.7981 5011.7421 232.0544 -113660.1391 1511.9922 2.3376 0.0000 35257.1135 -52929.0478 308.9009 -88186.1613 -52748.0577 309.3565 -12092.7767 228.5997 455178.1569 26.2581 29.4022 SMD 2034400 -22.1716 -2.96955 -15.1743 0 -0 14.4708 PRESSURE: 2034400 -11900.8 -4.72021 272.741 -4.72021 -11569.4 5.25077 258.818 -19.6 -13000.4 GPRESSURE: 2034400 509.644 247.846 101.288 -108.6 585.124 -201.445 235.479 -54.9537 -791.045 PRESSAVG: 2034400 639.598 31.956 28.9409 31.956 485.81 -113.43 12.6413 -135.651 -1155.08 GPRESSAVG: 2034400 631.617 25.5575 0.943627 38.9087 471.717 -119.167 24.4159 -130.368 -1154.63 ENERGY: 2034400 6480.6535 12386.5356 4986.4982 258.4236 -113579.3229 1430.9000 1.8303 0.0000 35017.1958 -53017.2857 306.7989 -88034.4815 -52832.9390 308.5977 -12156.8763 101.2410 456274.0235 -9.8910 -17.0973 SMD 2034500 -22.4797 -3.46215 -15.1024 0 -0 9.40688 PRESSURE: 2034500 -11652.4 55.4519 389.586 55.4519 -12228.6 -62.6625 377.798 -90.2925 -13543.5 GPRESSURE: 2034500 751.764 -19.5396 395.332 -34.1978 332.05 -256.131 460.688 -226.909 -1157.62 PRESSAVG: 2034500 533.245 -46.0761 69.6784 -46.0761 486.465 -70.8945 56.9671 -101.163 -935.445 GPRESSAVG: 2034500 521.855 -53.5869 83.3612 -37.827 492.928 -78.9048 55.616 -102.846 -935.997 ENERGY: 2034500 6414.9516 12218.3891 5038.9797 252.4093 -113286.0869 1167.5099 1.8425 0.0000 35134.5607 -53057.4439 307.8272 -88192.0047 -52865.5787 308.3614 -12474.8423 -24.6009 456787.3362 28.0882 26.2621 SMD 2034600 -23.0581 -3.84211 -14.308 0 0 -45.8593 PRESSURE: 2034600 -12333.7 -61.6146 33.1737 -61.6146 -11836.8 85.3623 27.6231 59.4966 -13633.4 GPRESSURE: 2034600 198.396 -147.578 -56.3247 -150.033 426.841 53.685 12.1803 3.83606 -1357.33 PRESSAVG: 2034600 694.936 49.811 126.823 49.811 473.279 -31.9619 120.106 -59.0274 -1103.34 GPRESSAVG: 2034600 699.415 60.1207 129.878 45.6052 475.789 -25.6199 123.859 -52.8316 -1108.62 ENERGY: 2034600 6408.7373 12291.3152 5044.3895 249.6305 -113390.1308 1193.4481 1.7382 0.0000 35201.0810 -52999.7910 308.4100 -88200.8719 -52820.4990 307.9981 -12601.2949 -244.0325 455943.9676 21.6241 22.1957 SMD 2034700 -23.3288 -3.23903 -13.8259 0 0 -79.4241 PRESSURE: 2034700 -11182.5 -143.047 -14.4854 -143.047 -11725.4 320.316 -18.6446 303.426 -12827.5 GPRESSURE: 2034700 980.578 -104.708 38.0957 34.951 179.104 311.017 -176.195 138.256 -710.782 PRESSAVG: 2034700 644.696 -17.1947 56.2102 -17.1947 390.263 130.691 52.1749 108.532 -1062.04 GPRESSAVG: 2034700 647.393 -18.9728 36.876 -14.3311 389.867 138.304 55.7268 96.4834 -1066.93 ENERGY: 2034700 6321.9481 12275.8638 5023.1357 258.4251 -113421.8730 1257.8791 1.3298 0.0000 35303.6388 -52979.6526 309.3085 -88283.2914 -52786.5894 309.2489 -11911.8247 149.6334 456487.4350 -9.0273 -9.8898 SMD 2034800 -23.3273 -3.06843 -13.1882 0 0 -123.797 PRESSURE: 2034800 -11411.1 -174.305 206.451 -174.305 -11911.2 -126.882 206.251 -153.778 -13089.9 GPRESSURE: 2034800 550.091 -77.6439 5.28189 -28.5983 40.8644 -105.166 97.2053 -224.103 -1332.05 PRESSAVG: 2034800 765.78 -35.8712 54.0041 -35.8712 387.469 -7.80837 53.3309 -31.5828 -1137.54 GPRESSAVG: 2034800 759.285 -32.6106 66.3956 -38.9396 383.513 -11.1133 39.3558 -29.3181 -1135.44 ENERGY: 2034800 6301.8026 12233.0668 5093.8498 235.9336 -113027.1436 1005.8043 2.2800 0.0000 35122.8589 -53031.5475 307.7246 -88154.4064 -52849.3297 308.4190 -12137.4119 -247.0310 456894.3733 5.2365 2.4539 SMD 2034900 -23.5085 -2.76362 -13.2435 0 0 -120.028 PRESSURE: 2034900 -11879 -320.658 225.051 -320.658 -11479.2 -186.185 211.516 -208.481 -13457.7 GPRESSURE: 2034900 215.849 -68.6912 -19.9888 -34.4053 542.629 -163.602 72.5383 -181.662 -1643.98 PRESSAVG: 2034900 672.762 -24.2147 -42.2438 -24.2147 394.161 -78.8529 -49.2573 -105.843 -1087.24 GPRESSAVG: 2034900 678.556 -21.349 -46.4249 -22.6421 397.934 -80.147 -30.5283 -102.704 -1083.9 ENERGY: 2034900 6467.2196 12245.7207 5002.7561 238.9933 -113328.7123 1116.4290 1.7903 0.0000 35193.8826 -53061.9206 308.3469 -88255.8032 -52879.3571 308.7042 -12271.9551 -295.1669 455563.1085 -6.7705 -2.4693 SMD 2035000 -23.3303 -3.16487 -13.5415 0 0 -99.3916 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2035000 -11124.5 -87.9016 356.158 -87.9016 -10966.3 -177.401 342.264 -198.48 -13023.6 GPRESSURE: 2035000 1131.6 161.792 -30.019 28.4034 1067.54 -131.697 -17.048 -122.263 -758.99 PRESSAVG: 2035000 684.386 74.2059 91.9682 74.2059 558.797 -189.239 80.5995 -211.943 -1187.99 GPRESSAVG: 2035000 688.25 68.9247 90.5832 69.9084 555.227 -194.746 79.9955 -207.475 -1181.85 TIMING: 2035000 CPU: 47358.5, 0.0231811/step Wall: 47358.5, 0.0231811/step, 25.5314 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2035000 6401.7166 12162.6443 5057.9435 248.9269 -113486.1543 1348.3646 1.7192 0.0000 35242.0347 -53022.8045 308.7688 -88264.8392 -52841.0482 308.5348 -11704.8080 480.0499 455723.9130 18.3969 20.5422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2035000 WRITING COORDINATES TO DCD FILE AT STEP 2035000 WRITING COORDINATES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART VELOCITIES SMD 2035100 -22.9315 -3.33466 -13.7673 0 0 -83.771 PRESSURE: 2035100 -11602 -33.2183 272.235 -33.2183 -12068.5 114.199 260.908 93.298 -13571.6 GPRESSURE: 2035100 592.961 9.12931 13.1498 59.9327 2.7497 86.8329 130.531 7.90329 -1371.15 PRESSAVG: 2035100 715.862 180.274 136.989 180.274 568.447 -49.7733 122.868 -68.4913 -1146.77 GPRESSAVG: 2035100 707.877 181.514 140.984 175.614 572.242 -46.9399 112.296 -84.6735 -1154.79 ENERGY: 2035100 6407.1620 12230.5919 5018.4762 262.2836 -113302.2667 1098.0852 1.6672 0.0000 35289.7067 -52994.2939 309.1865 -88284.0006 -52806.1546 308.9134 -12414.0323 -258.4785 456810.7555 45.8472 41.7771 SMD 2035200 -22.6916 -3.1036 -13.8805 0 0 -75.9725 PRESSURE: 2035200 -11569.9 235.678 -12.1598 235.678 -11125.6 252.299 -35.383 224.899 -13661 GPRESSURE: 2035200 579.45 56.1119 -43.326 75.8215 659.909 254.339 -4.73238 81.3027 -1176.8 PRESSAVG: 2035200 717.932 103.97 176.635 103.97 541.4 -66.1547 159.184 -89.8828 -1278.53 GPRESSAVG: 2035200 715.372 94.5597 168.054 105.129 543.594 -59.7167 175.734 -82.263 -1269.77 ENERGY: 2035200 6376.1479 12267.4806 4981.5175 233.7580 -113259.0348 1202.9615 3.5661 0.0000 35224.8354 -52968.7678 308.6181 -88193.6032 -52778.4063 308.5655 -12118.8229 20.8535 456928.3694 -6.3979 -3.6019 SMD 2035300 -22.0743 -3.06314 -13.9584 0 0 -70.6354 PRESSURE: 2035300 -11733.1 -98.5762 16.7206 -98.5762 -11926.3 273.055 5.14029 259.637 -13925.8 GPRESSURE: 2035300 669.296 -44.5854 90.3756 -143.249 190.92 251.657 319.806 118.832 -1581.54 PRESSAVG: 2035300 583.895 87.8761 126.756 87.8761 649.109 -6.8827 110.656 -26.105 -1282.82 GPRESSAVG: 2035300 591.755 103.038 152.695 79.8227 647.285 -8.13953 83.8459 -16.7854 -1282.72 ENERGY: 2035300 6409.7453 12226.2318 5038.2569 225.6944 -113318.7987 1151.3710 1.6644 0.0000 35322.4466 -52943.3882 309.4733 -88265.8348 -52757.3764 309.1686 -12528.3900 -240.4420 456632.7998 -16.6058 -14.5585 SMD 2035400 -22.0939 -3.34344 -14.0366 0 0 -65.2705 PRESSURE: 2035400 -11625.2 512.404 173.227 512.404 -11644.2 -51.7118 157.631 -68.3114 -13131.5 GPRESSURE: 2035400 614.455 222.552 319.867 396.644 525.604 32.2818 26.402 -147.58 -1181.56 PRESSAVG: 2035400 646.93 173.414 95.2979 173.414 537.936 -8.19367 83.1748 -20.8861 -1260.44 GPRESSAVG: 2035400 647.262 180.651 76.1998 188.544 532.257 -8.11412 100.337 -33.9375 -1261.72 ENERGY: 2035400 6356.3919 12122.6429 5057.0882 243.2335 -112969.1833 952.2528 1.2012 0.0000 35354.0400 -52882.3328 309.7501 -88236.3728 -52689.4400 308.6018 -12133.6127 -13.8334 456460.7311 -25.1907 -27.4013 SMD 2035500 -22.8144 -3.53445 -14.0693 0 0 -63.0665 PRESSURE: 2035500 -11546.7 342.73 -101.669 342.73 -11087.1 -181.55 -122.819 -199.275 -13356.7 GPRESSURE: 2035500 671.189 126.807 -156.006 48.0944 723.368 -69.6597 3.72486 32.9977 -1451.26 PRESSAVG: 2035500 547.777 157.773 -35.0384 157.773 701.003 -86.2723 -54.4537 -105.355 -1214.95 GPRESSAVG: 2035500 547.671 139.653 -32.5043 158.062 695.013 -98.1971 -54.8797 -99.6569 -1219.68 ENERGY: 2035500 6420.8345 12213.9243 5045.7453 232.1275 -113134.0303 1206.8090 1.7275 0.0000 35089.6812 -52923.1809 307.4340 -88012.8621 -52736.4891 309.0202 -11996.8193 -18.9009 456698.6309 11.2749 7.6692 SMD 2035600 -23.3399 -3.43088 -14.0205 0 0 -66.5242 PRESSURE: 2035600 -11745.6 139.09 -359.357 139.09 -11436.9 -307.861 -377.906 -318.574 -13193.5 GPRESSURE: 2035600 329.343 94.8098 -252.563 7.20852 325.772 -50.3126 -158.125 -282.176 -1499.38 PRESSAVG: 2035600 694.358 126.998 69.7628 126.998 565.991 -60.753 49.9778 -72.4789 -1254.54 GPRESSAVG: 2035600 702.137 140.49 74.3422 120.665 568.651 -49.4295 45.4306 -76.6821 -1248.59 ENERGY: 2035600 6383.7512 12299.8040 5009.8800 256.4019 -113135.2171 1093.6754 1.0377 0.0000 35173.7963 -52916.8705 308.1709 -88090.6668 -52734.4370 309.3433 -12125.3503 -281.4210 456435.0721 1.9377 7.4007 SMD 2035700 -23.3947 -2.88881 -13.9806 0 0 -69.3653 PRESSURE: 2035700 -10992.9 -263.762 351.659 -263.762 -11292.6 302.943 347.073 292.882 -13654.4 GPRESSURE: 2035700 1021.56 -57.2286 324.683 -91.3845 403.273 -68.5686 163.205 256.729 -1528.36 PRESSAVG: 2035700 685.346 150.54 55.5923 150.54 563.049 -55.6479 43.8975 -64.3167 -1263.74 GPRESSAVG: 2035700 669.599 146.594 50.4514 149.122 562.543 -67.2483 49.7796 -62.9215 -1259.73 ENERGY: 2035700 6378.7416 12345.5783 4996.8408 251.2163 -113188.0005 1131.0592 0.5017 0.0000 35184.1742 -52899.8885 308.2619 -88084.0627 -52716.5671 308.6202 -11979.9857 -34.5089 457693.5526 -5.1151 -9.1955 SMD 2035800 -22.9207 -2.72302 -13.7032 0 0 -88.7109 PRESSURE: 2035800 -11200.1 -5.18776 478.689 -5.18776 -11532.3 29.1195 474.247 16.878 -13313.2 GPRESSURE: 2035800 1098.69 255.509 395.276 103.831 405.463 -93.1273 262.805 -20.9304 -1132.32 PRESSAVG: 2035800 735.133 132.274 260.076 132.274 495.274 10.0767 257.521 -3.62913 -1315.38 GPRESSAVG: 2035800 746.631 127.314 259.336 136.801 499.426 23.9237 252.012 -6.29829 -1317.11 ENERGY: 2035800 6299.1741 12283.1527 5101.5389 248.9279 -113258.4322 1280.8025 0.5732 0.0000 35146.7826 -52897.4803 307.9342 -88044.2629 -52709.5741 309.4947 -12015.2105 123.9452 456243.2608 -28.3247 -23.6830 SMD 2035900 -22.8673 -2.51214 -13.5136 0 0 -101.956 PRESSURE: 2035900 -11222.8 42.2099 14.5393 42.2099 -11417.5 181.322 6.1817 177.048 -13918.1 GPRESSURE: 2035900 1052.6 -19.4475 -58.1523 93.8131 554.809 -54.0374 -17.9066 25.8843 -1379.14 PRESSAVG: 2035900 667.615 86.467 134.134 86.467 501.567 56.1631 126.179 49.5244 -1115.82 GPRESSAVG: 2035900 668.4 79.4747 143.422 93.5644 505.031 48.6199 116.893 54.7901 -1117.08 ENERGY: 2035900 6435.7829 12248.6791 5034.2728 250.6438 -113240.3952 1218.3280 1.1400 0.0000 35164.1930 -52887.3555 308.0868 -88051.5485 -52705.0202 308.1243 -12186.1293 76.0910 456710.7295 17.7886 18.7827 SMD 2036000 -23.2467 -2.35233 -13.6821 0 0 -90.3164 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2036000 -10863.1 330.82 478.078 330.82 -11525.5 -152.337 465.334 -154.123 -13245.7 GPRESSURE: 2036000 1164 256.103 335.767 143.805 562.616 -13.3314 298.023 -12.3696 -816.32 PRESSAVG: 2036000 688.735 27.3867 82.7293 27.3867 433.323 -29.3762 72.9856 -34.3553 -1211.11 GPRESSAVG: 2036000 684.956 36.5967 77.1011 13.0805 434.818 -21.3175 88.0268 -33.3102 -1215.39 TIMING: 2036000 CPU: 47381.7, 0.0231812/step Wall: 47381.7, 0.0231812/step, 25.5251 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2036000 6314.2229 12292.6485 5086.8030 243.5359 -113102.4255 1263.2565 1.5497 0.0000 35168.2851 -52732.1239 308.1226 -87900.4090 -52539.6217 308.9341 -11878.0730 303.4331 456077.0666 -29.6829 -31.8719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2036000 WRITING COORDINATES TO DCD FILE AT STEP 2036000 WRITING COORDINATES TO RESTART FILE AT STEP 2036000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2036000 FINISHED WRITING RESTART VELOCITIES SMD 2036100 -23.2493 -2.52797 -14.1827 0 0 -55.6026 PRESSURE: 2036100 -11806.1 -124.575 471.555 -124.575 -12335.5 132.224 461.836 129.847 -13147.5 GPRESSURE: 2036100 505.484 -37.5045 310.095 -75.4519 161.23 87.0076 157.261 126.018 -944.636 PRESSAVG: 2036100 701.65 -29.274 125.314 -29.274 400.155 78.81 111.163 74.4247 -1037.32 GPRESSAVG: 2036100 698.402 -28.912 128.134 -17.7061 399.978 78.9935 110.131 76.6596 -1042.2 ENERGY: 2036100 6483.9792 12245.3152 5106.3361 252.9991 -113416.8106 1346.4898 0.5542 0.0000 35179.0459 -52802.0911 308.2169 -87981.1370 -52620.7239 309.2467 -12429.6958 -92.6403 455618.9758 21.4939 18.7268 SMD 2036200 -23.1021 -3.08212 -14.5912 0 0 -27.2943 PRESSURE: 2036200 -11642.3 -217.641 72.0267 -217.641 -12170.4 260.56 63.5507 257.307 -12805.4 GPRESSURE: 2036200 698.892 -51.5041 129.119 -129.165 218.61 278.118 221.089 315.689 -1094.15 PRESSAVG: 2036200 823.313 -86.2793 135.209 -86.2793 404.108 102.011 122.716 97.7655 -1112.45 GPRESSAVG: 2036200 821.367 -97.3439 137.657 -84.8479 403.459 102.04 129.708 88.6552 -1117.08 ENERGY: 2036200 6318.7067 12355.6949 5082.4787 253.6867 -113290.2362 1155.7367 0.9904 0.0000 35300.8287 -52822.1134 309.2839 -88122.9421 -52636.4190 309.9564 -12206.0399 -58.8841 455535.3581 38.3234 35.9164 LDB: ============= START OF LOAD BALANCING ============== 47430.7 LDB: ============== END OF LOAD BALANCING =============== 47430.7 SMD 2036300 -22.7143 -3.32017 -14.7375 0 0 -17.1984 PRESSURE: 2036300 -11485.5 -107.57 -208.5 -107.57 -12094.2 291.941 -226.641 293.347 -13461.3 GPRESSURE: 2036300 596.798 -126.084 -212.951 -99.8084 188.895 261.476 -11.8727 70.0646 -1500.57 PRESSAVG: 2036300 751.064 -48.6968 162.499 -48.6968 450.183 99.7874 148.401 97.5425 -1293.56 GPRESSAVG: 2036300 761.002 -43.8802 160.884 -50.1265 449.675 92.7314 140.022 98.2515 -1290.46 ENERGY: 2036300 6327.1571 12317.2827 5042.9646 246.1290 -113319.6402 1272.8045 1.0067 0.0000 35281.0946 -52831.2009 309.1110 -88112.2955 -52653.0886 309.8038 -12347.0052 -238.2933 455259.0937 -30.7724 -26.5949 LDB: ============= START OF LOAD BALANCING ============== 47433 LDB: TIME 47433 LOAD: AVG 1.55293 MAX 1.58722 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26924 LDB: TIME 47433 LOAD: AVG 1.55293 MAX 1.58722 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26924 LDB: ============== END OF LOAD BALANCING =============== 47433 SMD 2036400 -22.9266 -2.8824 -14.9945 0 -0 0.589679 PRESSURE: 2036400 -11632 85.5031 -128.244 85.5031 -11406.4 -141.044 -143.409 -135.076 -13102.8 GPRESSURE: 2036400 509.84 154.416 -101.257 -11.3717 760.257 -169.209 9.41368 -3.25277 -1058.71 PRESSAVG: 2036400 703.778 -92.1438 152.541 -92.1438 557.144 175.864 132.963 178.287 -1171.49 GPRESSAVG: 2036400 693.978 -89.0419 149.113 -89.6933 558.884 177.59 133.66 182.509 -1165.28 ENERGY: 2036400 6348.4125 12291.3013 5048.9073 255.1623 -113199.6860 1150.7635 0.8366 0.0000 35237.0896 -52867.2129 308.7255 -88104.3025 -52679.2409 310.0600 -12047.0595 70.4621 456151.4746 29.8117 29.1945 SMD 2036500 -22.7862 -2.21946 -14.8273 0 0 -11.0969 PRESSURE: 2036500 -11315 -302.965 100.276 -302.965 -11887 218.421 85.01 229.562 -12964.4 GPRESSURE: 2036500 931.884 -142.255 46.8039 -294.812 685.296 233.859 251.455 191.381 -652.451 PRESSAVG: 2036500 506.79 -106.063 128.126 -106.063 390.855 86.0078 111.94 93.4547 -998.65 GPRESSAVG: 2036500 514.151 -104.14 130.828 -104.857 396.085 89.576 107.557 95.5023 -1002.3 ENERGY: 2036500 6343.2373 12246.4663 4978.8052 262.2565 -113253.6070 1189.7290 0.7137 0.0000 35300.8583 -52931.5407 309.2842 -88232.3990 -52739.8636 309.3698 -12055.4686 321.5766 455695.7202 -33.6682 -30.6889 SMD 2036600 -22.7922 -2.28501 -14.9851 0 0 -0.201737 PRESSURE: 2036600 -11132.4 -123.648 -58.4605 -123.648 -11776.6 426.129 -75.3169 439.852 -12682.8 GPRESSURE: 2036600 1022.73 -94.2078 -88.8313 -61.5555 484.625 67.6415 82.0045 319.868 -729.727 PRESSAVG: 2036600 629.868 -64.9176 102.042 -64.9176 395.851 178.428 86.6686 187.285 -1101.47 GPRESSAVG: 2036600 631.7 -67.076 100.375 -72.7841 388.805 165.004 83.5478 182.766 -1094.83 ENERGY: 2036600 6344.0762 12352.7027 5056.5467 242.1613 -113111.6510 1225.9764 1.3436 0.0000 34903.8938 -52984.9502 305.8062 -87888.8440 -52793.0842 307.7630 -11863.9579 259.2094 455933.8183 -25.2515 -24.7760 SMD 2036700 -22.726 -2.68299 -15.2405 0 -0 17.4733 PRESSURE: 2036700 -11444.1 -327.076 405.552 -327.076 -12187.5 10.5822 382.001 15.3611 -13158.5 GPRESSURE: 2036700 500.255 -303.75 108.685 -411.558 169.348 -11.1146 137.513 -69.9934 -1075.51 PRESSAVG: 2036700 678.957 -138.383 61.4155 -138.383 396.413 219.616 40.9687 226.132 -1029.99 GPRESSAVG: 2036700 672.376 -143.917 58.7745 -126.793 394.303 227.895 47.726 223.948 -1028.34 ENERGY: 2036700 6311.7213 12184.0651 4999.0861 237.1263 -113106.4133 1096.6549 1.0514 0.0000 35307.7708 -52968.9375 309.3447 -88276.7082 -52781.8394 308.6022 -12263.3736 -135.3009 456327.2576 15.1262 12.7786 SMD 2036800 -22.9779 -2.67772 -15.6391 0 -0 45.1 PRESSURE: 2036800 -11490.8 254.106 104.074 254.106 -12085.2 215.179 84.4106 216.745 -13465.4 GPRESSURE: 2036800 440.588 57.5923 23.5312 53.2421 100.588 112.392 -2.67348 59.5059 -1520.74 PRESSAVG: 2036800 626.728 -33.7736 154.791 -33.7736 460.37 92.0576 132.061 95.1028 -1084.01 GPRESSAVG: 2036800 627.819 -31.9119 149.279 -43.9 465.597 98.4183 129.265 91.3004 -1085.28 ENERGY: 2036800 6398.0080 12237.3876 4983.1119 237.2873 -112987.3382 923.7422 0.6262 0.0000 35203.0777 -53004.0973 308.4275 -88207.1750 -52818.4799 308.5458 -12347.1484 -326.5201 456481.0578 1.0284 2.7125 SMD 2036900 -23.341 -2.41521 -15.4504 0 -0 31.921 PRESSURE: 2036900 -10847 85.9318 78.958 85.9318 -11880.8 -3.88786 72.3334 -0.716554 -12799.2 GPRESSURE: 2036900 1248.96 -13.1441 123.404 28.2995 675.656 -31.2351 -126.289 -54.819 -646.265 PRESSAVG: 2036900 602.812 61.3084 225.146 61.3084 434.459 21.5373 213.903 28.0768 -1087.8 GPRESSAVG: 2036900 606.605 64.8319 230.521 59.8067 432.847 18.5344 212.424 46.2949 -1092.26 ENERGY: 2036900 6326.0865 12253.9482 5017.7525 258.2080 -113597.6997 1424.0170 0.1196 0.0000 35342.2807 -52975.2871 309.6471 -88317.5678 -52789.4905 308.0935 -11842.3300 426.1155 455659.9469 -16.8432 -17.6020 SMD 2037000 -23.5151 -2.37674 -15.0934 0 -0 7.04295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2037000 -11773.2 100.955 438.707 100.955 -11909 9.24211 440.18 9.82915 -13332.5 GPRESSURE: 2037000 672.178 8.67912 315.771 -107.672 522.15 -117.427 185.255 93.7627 -958.855 PRESSAVG: 2037000 628.499 37.7583 179.624 37.7583 359.413 62.2033 176.264 61.8429 -1005.03 GPRESSAVG: 2037000 635.488 32.7279 178.511 47.4349 356.987 65.6354 176.505 47.2179 -1009.4 TIMING: 2037000 CPU: 47404.9, 0.0232266/step Wall: 47404.9, 0.0232266/step, 25.5686 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2037000 6371.0583 12339.6494 4979.8285 243.8531 -113191.8883 1136.3525 0.4295 0.0000 35145.6228 -52975.0942 307.9241 -88120.7170 -52789.4636 309.6325 -12338.2374 78.4912 456582.2512 -5.7043 -5.6408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2037000 WRITING COORDINATES TO DCD FILE AT STEP 2037000 WRITING COORDINATES TO RESTART FILE AT STEP 2037000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2037000 FINISHED WRITING RESTART VELOCITIES SMD 2037100 -23.3535 -2.53418 -14.2332 0 0 -52.7896 PRESSURE: 2037100 -11524.6 122.594 447.383 122.594 -11761.2 0.576146 446.585 -3.77438 -13135.5 GPRESSURE: 2037100 799.451 105.427 406.957 64.479 748.057 108.591 186.409 34.1342 -877.173 PRESSAVG: 2037100 624.53 13.6957 142.728 13.6957 445.15 82.5289 146.073 80.1899 -1013.24 GPRESSAVG: 2037100 620.949 25.006 137.295 7.76253 450.862 70.9143 155.588 90.1819 -1005.95 ENERGY: 2037100 6371.7337 12280.2559 4891.2174 227.6320 -113182.3414 1253.1148 0.5460 0.0000 35180.9736 -52976.8680 308.2338 -88157.8416 -52796.0386 309.1593 -12140.4303 223.4453 456798.0737 18.8126 21.9544 SMD 2037200 -22.9889 -2.77983 -14.2519 0 0 -51.5585 PRESSURE: 2037200 -11651 -162.09 346.461 -162.09 -11969 281.994 341.463 284.063 -13333.6 GPRESSURE: 2037200 691.671 -60.6666 128.609 -164.366 465.433 292.828 102.984 215.613 -1071.58 PRESSAVG: 2037200 680.947 106.565 125.638 106.565 483.824 62.8571 126.767 60.7021 -1157.75 GPRESSAVG: 2037200 679.174 96.5189 138.875 112.965 479.412 72.1406 116.805 56.7045 -1159.23 ENERGY: 2037200 6323.6185 12298.7742 5037.8528 241.3780 -113506.7103 1399.2950 0.5897 0.0000 35229.0433 -52976.1589 308.6550 -88205.2021 -52794.4597 308.7604 -12317.8723 28.5089 456145.6510 2.3415 -0.2160 SMD 2037300 -23.0972 -3.12373 -14.8646 0 0 -9.0605 PRESSURE: 2037300 -11759.1 -197.681 359.66 -197.681 -11943.4 317.588 344.687 324.293 -13433.4 GPRESSURE: 2037300 517.023 13.8079 124.059 70.2407 410.4 329.378 101.424 143.061 -1093.96 PRESSAVG: 2037300 649.743 -12.8269 94.4926 -12.8269 430.575 156.317 88.0368 160.649 -1102.99 GPRESSAVG: 2037300 648.805 -10.5568 82.8286 -20.6162 425.552 148.319 90.4534 159.326 -1112.43 ENERGY: 2037300 6435.5539 12297.9173 4983.8903 241.0277 -113069.0218 1035.7534 0.8021 0.0000 35137.6173 -52936.4599 307.8539 -88074.0772 -52753.4770 308.8715 -12378.6208 -55.5113 456692.9969 -7.5569 -12.6918 SMD 2037400 -23.5277 -3.16223 -15.5633 0 -0 39.4138 PRESSURE: 2037400 -11563.5 172.2 -62.2882 172.2 -11343 107.958 -80.4798 111.732 -13334.9 GPRESSURE: 2037400 566.863 202.039 4.18624 40.6328 410.774 165.489 51.5093 138.793 -970.164 PRESSAVG: 2037400 645.947 63.6281 102.893 63.6281 514.219 81.242 85.3032 88.2426 -1033.06 GPRESSAVG: 2037400 649.098 63.342 113.459 59.8151 512.149 74.0847 72.8388 98.1406 -1032.94 ENERGY: 2037400 6449.0457 12298.5670 5046.6634 252.2190 -113094.9199 985.6781 0.5916 0.0000 35162.7389 -52899.4162 308.0740 -88062.1551 -52716.1710 308.5783 -12080.4901 2.4909 455674.9642 42.3675 42.7688 SMD 2037500 -23.0566 -3.50764 -16.2151 0 -0 84.6293 PRESSURE: 2037500 -11625.7 33.4153 214.149 33.4153 -11931.6 119.664 180.306 120.284 -12814.9 GPRESSURE: 2037500 487.823 -79.9064 276.357 -44.8156 264.282 101.151 227.952 197.651 -979.57 PRESSAVG: 2037500 715.125 40.1209 111.169 40.1209 371.626 124.558 84.4023 124.772 -1182.04 GPRESSAVG: 2037500 706.595 39.6889 106.597 45.8144 379.885 127.903 95.7731 123.139 -1181.44 ENERGY: 2037500 6380.9883 12199.6919 5001.9303 236.5331 -113255.0183 1099.8588 2.0623 0.0000 35404.3120 -52929.6417 310.1906 -88333.9537 -52745.5906 309.5900 -12124.0638 -75.8219 455148.8989 -31.7619 -31.6535 SMD 2037600 -23.1251 -3.44651 -16.6505 0 -0 114.817 PRESSURE: 2037600 -11419.3 258.799 179.995 258.799 -11755.8 303.488 164.15 311.423 -12912.4 GPRESSURE: 2037600 693.855 57.4076 134.972 325.186 486.546 216.106 125.943 128.876 -1065.56 PRESSAVG: 2037600 781.58 -9.1798 172.827 -9.1798 351.624 79.5559 147.388 80.1974 -1058.6 GPRESSAVG: 2037600 790.088 -16.1538 165.702 -6.5156 360.283 87.8522 143.847 66.6058 -1053.47 ENERGY: 2037600 6459.8132 12313.8920 4994.8271 246.7807 -113559.2878 1107.3291 0.6053 0.0000 35448.0649 -52987.9754 310.5739 -88436.0404 -52801.7641 310.0093 -12029.1858 38.2810 455684.9955 24.8677 32.3012 SMD 2037700 -23.1756 -3.52139 -16.2556 0 -0 87.3081 PRESSURE: 2037700 -12108.2 134.919 372.841 134.919 -12650.3 124.616 352.028 128.723 -13941.6 GPRESSURE: 2037700 98.2268 56.3557 325.663 196.231 -200.716 139.756 270.609 311.402 -2041.42 PRESSAVG: 2037700 796.343 72.6753 142.195 72.6753 385.307 51.7561 120.07 59.1271 -1213.52 GPRESSAVG: 2037700 792.159 69.7888 146.692 74.1421 375.461 53.5475 125.31 56.426 -1211.46 ENERGY: 2037700 6526.2452 12177.3495 5053.1948 224.5838 -113082.4472 1031.2700 0.6304 0.0000 35157.0308 -52912.1428 308.0240 -88069.1735 -52729.3936 309.1886 -12900.0245 -714.6365 456473.2630 -10.6235 -14.6124 SMD 2037800 -23.5628 -3.24895 -16.1283 0 -0 78.3927 PRESSURE: 2037800 -11443 -8.49186 378.182 -8.49186 -12090.3 97.2227 355.036 102.561 -13602.5 GPRESSURE: 2037800 709.155 -12.0062 221.576 9.9022 404.873 194.813 435.273 333.149 -943.683 PRESSAVG: 2037800 849.145 7.54717 194.953 7.54717 343.385 107.893 172.966 112.934 -1079.95 GPRESSAVG: 2037800 848.699 6.38712 197.809 9.76382 330.41 102.244 164.173 129.018 -1076.94 ENERGY: 2037800 6356.8662 12305.9451 5029.0859 224.4732 -113344.5780 1084.4956 1.0456 0.0000 35443.5433 -52899.1230 310.5343 -88342.6663 -52703.5042 309.6231 -12378.5821 56.7819 455568.0578 37.5256 34.0566 SMD 2037900 -23.5966 -2.79703 -15.505 0 -0 35.0179 PRESSURE: 2037900 -11660.5 323.021 362.458 323.021 -12332 8.70971 337.513 10.6819 -13298.7 GPRESSURE: 2037900 404.664 147.022 393.061 219.93 -247.854 42.6873 410.023 47.6702 -1401.58 PRESSAVG: 2037900 741.058 52.2704 186.548 52.2704 351.356 91.6491 162.087 96.1393 -1162.41 GPRESSAVG: 2037900 742.551 59.6531 185.779 41.5765 365.325 93.1368 165.224 98.5901 -1165.87 ENERGY: 2037900 6441.9013 12440.3205 5047.0914 248.7061 -113252.9458 1034.4153 1.7417 0.0000 35076.4296 -52962.3398 307.3179 -88038.7694 -52778.9263 310.2305 -12430.4090 -414.9218 456287.5596 -23.3306 -19.3312 SMD 2038000 -23.6418 -2.7243 -15.0377 0 -0 2.48032 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2038000 -11253.5 265.345 -70.5726 265.345 -11839.2 411.194 -90.212 410.281 -13110.4 GPRESSURE: 2038000 813.101 178.05 -8.66269 101.785 270.366 267.821 16.8158 164.575 -925.285 PRESSAVG: 2038000 858.389 122.986 126.328 122.986 244.049 67.2548 110.558 70.2 -1064.95 GPRESSAVG: 2038000 850.934 127.25 121.312 122.044 245.225 63.479 110.866 52.8187 -1065.36 TIMING: 2038000 CPU: 47428.2, 0.0232518/step Wall: 47428.2, 0.0232518/step, 25.5899 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2038000 6415.3314 12198.7294 5045.5274 242.7123 -113267.1690 1166.6757 1.0437 0.0000 35188.1968 -53008.9522 308.2971 -88197.1490 -52821.8265 308.8952 -12067.6940 52.7274 456900.9838 12.4974 10.2679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2038000 WRITING COORDINATES TO DCD FILE AT STEP 2038000 WRITING COORDINATES TO RESTART FILE AT STEP 2038000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2038000 FINISHED WRITING RESTART VELOCITIES SMD 2038100 -23.5444 -2.81973 -14.6121 0 0 -27.1578 PRESSURE: 2038100 -11347 -189.955 122.701 -189.955 -11785.7 -123.328 94.2194 -119.749 -13343.4 GPRESSURE: 2038100 996.339 -173.989 182.896 -128.909 398.754 -135.996 179.237 86.7171 -959.568 PRESSAVG: 2038100 757.561 38.6652 190.305 38.6652 302.868 69.2054 163.296 68.4567 -1068.56 GPRESSAVG: 2038100 760.352 36.131 192.967 41.9837 305.591 72.519 161.003 72.3843 -1059.44 ENERGY: 2038100 6510.0927 12305.4628 5044.0024 246.1913 -113528.0755 1223.2063 1.8003 0.0000 35197.2033 -53000.1164 308.3760 -88197.3197 -52822.0486 309.4601 -12158.6895 145.1752 456272.1540 -2.7112 2.1662 SMD 2038200 -24.0633 -3.26273 -14.3441 0 0 -45.8526 PRESSURE: 2038200 -11326.8 429.276 84.5825 429.276 -11720.1 260.452 70.5629 267.475 -13330.9 GPRESSURE: 2038200 509.789 239.431 120.388 364.641 197.281 208.609 -107.375 317.448 -1320 PRESSAVG: 2038200 763.799 86.118 9.66014 86.118 299.932 39.5736 -9.93295 46.4155 -1039.09 GPRESSAVG: 2038200 764.714 85.2209 7.04536 91.3343 298.917 43.8383 -2.66774 51.7554 -1041.01 ENERGY: 2038200 6292.2348 12297.1222 5031.6646 248.0714 -113094.0681 1025.9879 0.9136 0.0000 35170.7884 -53027.2851 308.1446 -88198.0736 -52834.8075 309.2791 -12125.9176 -204.3085 457140.4733 8.2128 7.5418 SMD 2038300 -23.9805 -3.46653 -14.8926 0 0 -7.81054 PRESSURE: 2038300 -11291 196.098 157.168 196.098 -12133.2 -48.8494 136.442 -47.623 -13173.7 GPRESSURE: 2038300 914.876 155.85 230.085 -73.149 478.072 -28.3822 73.7512 -34.1166 -712.408 PRESSAVG: 2038300 764.661 81.4682 49.8349 81.4682 336.369 69.434 32.9005 73.9283 -1171.08 GPRESSAVG: 2038300 777.651 83.4965 58.5361 71.0997 333.206 55.0986 27.8267 78.3349 -1174.68 ENERGY: 2038300 6374.5061 12236.2323 5096.7249 251.5838 -113618.8982 1436.0814 1.5414 0.0000 35234.5399 -52987.6885 308.7031 -88222.2283 -52795.4465 308.8615 -12199.2975 226.8468 455668.7673 -23.3487 -21.2752 SMD 2038400 -23.4745 -3.30165 -15.5383 0 -0 36.9829 PRESSURE: 2038400 -11881.2 512.336 33.5045 512.336 -12004.5 -418.365 10.8004 -413.44 -13280.9 GPRESSURE: 2038400 1034.44 365.572 91.3121 182.205 562.181 -295.988 107.111 -162.839 -867.892 PRESSAVG: 2038400 780.566 85.4762 73.3937 85.4762 413.32 -59.6508 54.071 -55.4427 -1142.56 GPRESSAVG: 2038400 781.637 84.7778 74.8177 91.6821 421.101 -45.3685 55.1981 -50.9026 -1141.5 ENERGY: 2038400 6456.6902 12292.2646 5038.8622 250.7160 -114007.3957 1580.4411 1.7590 0.0000 35353.5504 -53033.1122 309.7458 -88386.6625 -52847.1452 309.2877 -12388.8557 242.9111 456098.3696 17.1083 20.4135 SMD 2038500 -22.9769 -3.55122 -16.1293 0 -0 77.9777 PRESSURE: 2038500 -11897.9 247.508 222.076 247.508 -12597.1 -205.747 196.678 -192.072 -12989.3 GPRESSURE: 2038500 504.518 252.224 320.008 180.023 -302.731 -78.0586 179.005 -37.6329 -1213.36 PRESSAVG: 2038500 745.406 19.5225 100.904 19.5225 365.436 -36.6839 73.3086 -28.4068 -1039.44 GPRESSAVG: 2038500 734.702 26.6451 91.0777 18.6229 359.952 -36.7614 82.5008 -35.1413 -1047.64 ENERGY: 2038500 6382.7378 12260.3690 5044.0784 240.4450 -113298.6947 1116.2352 1.5981 0.0000 35161.8586 -53091.3727 308.0663 -88253.2313 -52906.0517 308.6962 -12494.7622 -337.1895 456625.0633 23.7994 15.6721 SMD 2038600 -22.528 -3.6876 -16.069 0 -0 73.7147 PRESSURE: 2038600 -12279.8 21.5068 513.091 21.5068 -11507.7 -164.603 491.836 -147.742 -13817.1 GPRESSURE: 2038600 265.125 -135.116 383.481 -51.9302 510.14 -122.287 369.159 15.9052 -1480.46 PRESSAVG: 2038600 788.495 83.6125 130.362 83.6125 393.788 -31.4715 105.786 -19.7692 -1185.13 GPRESSAVG: 2038600 781.161 74.4036 135.577 91.3446 386.765 -35.197 100.412 -21.6856 -1183.13 ENERGY: 2038600 6488.9653 12187.7032 5036.1824 264.3590 -113314.2416 1300.5428 1.1561 0.0000 34991.8020 -53043.5309 306.5764 -88035.3328 -52856.7383 308.7866 -12534.8615 -235.0634 456803.9837 -0.9488 -5.0689 SMD 2038700 -22.5396 -3.71644 -15.5694 0 -0 38.9376 PRESSURE: 2038700 -11583.9 -239.595 60.2019 -239.595 -12817.7 -185.995 44.6645 -173.388 -13235.9 GPRESSURE: 2038700 690.74 -186.293 -53.4961 -217.862 -317.853 -3.32506 82.7126 23.8506 -862.242 PRESSAVG: 2038700 841.573 -2.26129 142.006 -2.26129 340.799 21.1947 123.451 35.835 -1095.12 GPRESSAVG: 2038700 850.116 9.97967 132.719 -16.6738 342.592 11.5295 127.095 48.1174 -1089.86 ENERGY: 2038700 6454.8557 12187.4796 5037.1305 238.3580 -113556.4208 1422.5819 1.3902 0.0000 35153.7022 -53060.9227 307.9949 -88214.6249 -52876.6425 308.9447 -12545.8592 -163.1180 456938.0422 29.0851 34.2829 SMD 2038800 -23.1493 -3.64331 -14.8834 0 0 -8.79292 PRESSURE: 2038800 -11257.3 119.888 376.944 119.888 -11658.9 169.11 370.329 169.535 -12838.6 GPRESSURE: 2038800 688.432 296.802 237.704 154.649 423.904 72.7816 165.324 128.899 -871.423 PRESSAVG: 2038800 810.032 1.76274 147.531 1.76274 245.003 -69.3861 134.203 -64.7725 -1057.64 GPRESSAVG: 2038800 808.469 -11.4908 149.076 12.1438 245.549 -51.3117 138.254 -75.5447 -1062.14 ENERGY: 2038800 6384.6070 12225.1166 5075.7613 258.8622 -113438.9649 1404.0413 0.2477 0.0000 35050.7104 -53039.6184 307.0925 -88090.3289 -52854.1975 308.8421 -11918.2413 80.3046 457553.6420 -0.8690 -2.7088 SMD 2038900 -23.6697 -3.14255 -14.7965 0 0 -14.9015 PRESSURE: 2038900 -11549.6 -241.045 161.524 -241.045 -12083.1 -228.68 160.527 -220.548 -13685.7 GPRESSURE: 2038900 746.963 24.979 149.972 -1.51456 157.015 -80.1481 183.678 -38.0196 -1351.39 PRESSAVG: 2038900 881.976 0.297605 160.286 0.297605 289.854 -24.9751 154.981 -19.9379 -1082.9 GPRESSAVG: 2038900 881.306 5.15954 158.686 2.72224 294.587 -31.2646 151.133 -21.8206 -1081.71 ENERGY: 2038900 6470.2982 12078.7476 5024.1916 226.3581 -113645.1675 1383.6302 0.3283 0.0000 35439.2614 -53022.3520 310.4968 -88461.6135 -52832.0827 308.4122 -12439.4870 -149.1359 456177.2646 29.6439 31.3957 SMD 2039000 -23.4519 -3.02887 -14.7298 0 0 -19.6099 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2039000 -11367 -51.6611 172.105 -51.6611 -11789.5 387.936 172.447 399.897 -12930.8 GPRESSURE: 2039000 694.009 25.9662 346.763 131.571 402.669 241.701 78.1633 167.61 -869.108 PRESSAVG: 2039000 855.958 106.573 157.155 106.573 273.901 -3.0749 158.26 5.01087 -1210.49 GPRESSAVG: 2039000 861.627 111.76 162.061 99.9324 271.949 -15.4399 154.338 12.0821 -1208.5 TIMING: 2039000 CPU: 47451.4, 0.0232/step Wall: 47451.4, 0.0232/step, 25.5264 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2039000 6332.5112 12227.5699 5015.8936 242.0277 -113552.9293 1385.9169 0.3868 0.0000 35282.9058 -53065.7173 309.1269 -88348.6231 -52875.4824 309.1477 -12029.0823 75.8567 457144.3134 -26.8783 -24.9762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2039000 WRITING COORDINATES TO DCD FILE AT STEP 2039000 WRITING COORDINATES TO RESTART FILE AT STEP 2039000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2039000 FINISHED WRITING RESTART VELOCITIES SMD 2039100 -23.3457 -2.8376 -15.0082 0 0 -0.336258 PRESSURE: 2039100 -10586.7 -77.891 211.849 -77.891 -11329.8 292.969 206.035 305.424 -12438.3 GPRESSURE: 2039100 1468.21 17.4122 251.055 44.382 1040.12 138.662 257.205 244.141 -434.499 PRESSAVG: 2039100 885.359 76.2249 169.383 76.2249 287.258 3.84102 167.37 12.0255 -1142.75 GPRESSAVG: 2039100 882.517 76.7185 177.118 81.838 289.17 10.5946 168.373 2.52571 -1142.14 ENERGY: 2039100 6388.2235 12215.1149 5070.0491 254.0645 -113659.9566 1565.5026 0.6908 0.0000 35196.5831 -52969.7282 308.3706 -88166.3113 -52782.2701 308.8351 -11451.6030 691.2760 456415.7173 9.9541 9.8496 SMD 2039200 -22.9651 -2.391 -14.692 0 0 -22.3689 PRESSURE: 2039200 -11675 -194.697 293.724 -194.697 -12309 -99.8928 292.784 -89.6426 -14024.8 GPRESSURE: 2039200 485.837 -89.5231 76.737 -4.21188 71.0144 -94.5345 281.267 -99.0011 -1688.13 PRESSAVG: 2039200 745.319 74.9625 220.645 74.9625 363.539 -38.7009 218.789 -25.7237 -1060.66 GPRESSAVG: 2039200 741.857 72.3881 209.812 62.2077 368.045 -22.483 213.384 -33.0197 -1064.38 ENERGY: 2039200 6411.8651 12155.6809 5050.6489 269.5070 -113382.5193 1300.9734 0.6617 0.0000 35336.9530 -52856.2293 309.6004 -88193.1822 -52668.1827 309.7380 -12669.5743 -377.0941 457114.1685 16.0652 15.1735 SMD 2039300 -23.5233 -1.8013 -14.8679 0 0 -10.2215 PRESSURE: 2039300 -11065 -11.8725 259.748 -11.8725 -11324 -208.804 256.615 -207.14 -13065.7 GPRESSURE: 2039300 1114.63 219.396 86.8918 170.906 986.347 -249.086 318.337 -156.733 -598.685 PRESSAVG: 2039300 940.8 50.351 166.638 50.351 306.516 -89.9905 166.269 -85.0006 -1187.24 GPRESSAVG: 2039300 942.642 46.0823 164.24 70.2643 306.906 -91.0208 162.633 -83.4637 -1183.03 ENERGY: 2039300 6449.8017 12382.0503 5079.3215 234.0804 -113883.2500 1638.8896 0.3486 0.0000 35222.3788 -52876.3790 308.5966 -88098.7578 -52697.1684 309.9435 -11818.2510 500.7624 455148.1286 20.0248 22.1735 SMD 2039400 -23.6505 -1.69944 -14.9345 0 0 -5.66186 PRESSURE: 2039400 -11811.6 327.619 454.932 327.619 -11898.2 157.025 451.631 161.036 -13878 GPRESSURE: 2039400 339.869 284.267 508.229 354.496 15.4808 1.64349 466.452 -42.2511 -1507.69 PRESSAVG: 2039400 808.246 105.489 149.201 105.489 497.005 -1.88844 146.612 -0.372026 -1266.36 GPRESSAVG: 2039400 802.246 106.906 164.246 93.9317 488.273 -11.674 150.872 1.38017 -1273.37 ENERGY: 2039400 6383.2503 12435.7007 4991.3336 245.3335 -113195.0871 1030.7246 0.2195 0.0000 35280.7445 -52827.7805 309.1079 -88108.5250 -52634.4519 308.9513 -12529.2651 -384.1143 456496.5673 12.9628 5.7166 SMD 2039500 -23.279 -2.06421 -14.6219 0 0 -27.4492 PRESSURE: 2039500 -11481.9 55.0917 243.239 55.0917 -11579.9 -311.74 246.362 -304.529 -13521 GPRESSURE: 2039500 951.162 -23.8485 44.1528 35.2489 705.443 -108.025 116.12 -164.632 -1110.77 PRESSAVG: 2039500 775.698 91.8529 128.577 91.8529 352.718 -23.0909 126.156 -15.4855 -1260.15 GPRESSAVG: 2039500 784.124 86.645 121.206 90.8556 346.426 -29.014 134.06 -7.50239 -1252.05 ENERGY: 2039500 6513.6203 12289.6122 5051.1446 230.0225 -113546.6417 1414.3273 0.1897 0.0000 35232.5096 -52815.2154 308.6853 -88047.7251 -52639.4266 309.5778 -12194.2618 181.9443 455133.6395 -43.9109 -40.5010 SMD 2039600 -22.7919 -2.41642 -14.6467 0 0 -25.7967 PRESSURE: 2039600 -11150.9 106.075 211.037 106.075 -11432.7 -304.483 204.618 -297.304 -13055.5 GPRESSURE: 2039600 1229.17 86.6792 187.597 -25.9444 506.152 -94.7157 142.343 -41.3381 -953.321 PRESSAVG: 2039600 886.308 9.02493 201.568 9.02493 404.483 -107.946 202.198 -102.081 -1250.22 GPRESSAVG: 2039600 889.664 8.78986 201.719 7.52217 410.216 -97.6651 199.005 -102.898 -1260.07 ENERGY: 2039600 6481.0565 12315.4650 5022.4601 233.4732 -113667.4328 1429.1920 0.3412 0.0000 35228.1268 -52957.3180 308.6469 -88185.4448 -52772.9150 309.1904 -11879.7053 260.6680 454856.4750 13.5252 13.2695 SMD 2039700 -22.8022 -2.83616 -14.5169 0 0 -34.8863 PRESSURE: 2039700 -11346.6 -143.135 1.35424 -143.135 -11479.8 -128.08 -1.1645 -124.154 -13343.5 GPRESSURE: 2039700 719.585 -94.4617 -82.8257 100.74 329.43 -132.65 55.2902 -241.613 -1282.51 PRESSAVG: 2039700 853.132 38.7197 94.0193 38.7197 440.616 -102.663 90.3052 -95.1969 -1279.45 GPRESSAVG: 2039700 845.14 42.7867 93.2414 38.896 436.874 -106.93 98.529 -108.233 -1271.48 ENERGY: 2039700 6370.0726 12254.8517 5074.0596 244.8095 -113292.5519 1139.4940 0.2700 0.0000 35339.7454 -52869.2491 309.6249 -88208.9945 -52683.7222 308.9583 -12056.6299 -77.8329 456801.7493 4.7652 3.5125 SMD 2039800 -23.4 -3.17843 -14.4573 0 0 -39.0952 PRESSURE: 2039800 -11282.7 -159.459 154.262 -159.459 -11456 324.49 149.207 332.524 -13175.8 GPRESSURE: 2039800 925.302 183.926 55.9378 2.21217 424.776 219.795 51.146 202.832 -1217.54 PRESSAVG: 2039800 817.345 8.93528 109.6 8.93528 394.923 -59.0015 107.044 -48.5022 -1237.5 GPRESSAVG: 2039800 818.623 13.3414 111.694 9.18636 402.369 -52.4333 95.9498 -41.859 -1230.31 ENERGY: 2039800 6349.2777 12363.2036 5088.4510 254.3100 -113484.1477 1338.7292 0.6848 0.0000 35181.0461 -52908.4452 308.2344 -88089.4914 -52728.1496 309.5531 -11971.4955 44.1811 456354.7804 -8.4106 -3.1049 SMD 2039900 -24.0054 -3.1851 -13.809 0 0 -84.2104 PRESSURE: 2039900 -11571.8 -0.722681 387.212 -0.722681 -11625 84.2616 382.345 97.7909 -13627.5 GPRESSURE: 2039900 683.801 80.5092 104.476 80.5564 323.518 -172.524 199.169 -27.8871 -1367.93 PRESSAVG: 2039900 774.03 -36.3399 42.3683 -36.3399 407.365 -47.2384 38.4912 -34.1371 -1167.59 GPRESSAVG: 2039900 776.859 -43.7988 44.9373 -38.9693 401.476 -35.5813 42.481 -44.5726 -1168.36 ENERGY: 2039900 6470.1239 12291.0910 5079.2162 244.7402 -113305.6482 1253.0061 0.8365 0.0000 35061.1528 -52905.4814 307.1840 -87966.6343 -52723.1497 309.0521 -12274.7847 -120.2036 456502.9826 4.6017 3.3248 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2040000 -23.4734 -3.66246 -14.1665 0 0 -59.4362 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2040000 -11236.1 427.255 -183.046 427.255 -11650.5 71.2729 -194.886 74.8884 -13656.2 GPRESSURE: 2040000 1061.36 326.713 -99.0849 322.001 655.545 -91.7006 57.6908 -95.171 -1279.56 PRESSAVG: 2040000 808.228 110.145 73.1043 110.145 351.134 -97.9041 65.2394 -90.2456 -1185.32 GPRESSAVG: 2040000 814.676 103.235 69.6978 105.459 354.724 -118.623 68.2073 -73.7696 -1194.97 TIMING: 2040000 CPU: 47474.5, 0.0231286/step Wall: 47474.5, 0.0231286/step, 25.4415 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040000 6419.2572 12348.6602 4982.6391 249.3123 -113623.5094 1557.0749 1.0512 0.0000 35172.4775 -52893.0371 308.1594 -88065.5146 -52704.9754 309.3891 -12180.9586 145.7837 456577.9970 -8.6529 -8.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2040000 WRITING COORDINATES TO DCD FILE AT STEP 2040000 WRITING COORDINATES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART VELOCITIES SMD 2040100 -23.8962 -3.86653 -14.8868 0 0 -9.46544 PRESSURE: 2040100 -11688.3 696.363 84.2789 696.363 -11891.6 -56.2434 77.0708 -53.1309 -14167.4 GPRESSURE: 2040100 479.291 483.837 158.841 372.823 140.054 119.076 142.389 -17.3953 -1542.3 PRESSAVG: 2040100 942.424 149.603 134.065 149.603 413.202 -55.9337 125.854 -52.6333 -1247.33 GPRESSAVG: 2040100 937.853 146.152 137.963 164.718 413.814 -51.2718 124.631 -64.3438 -1243.43 ENERGY: 2040100 6399.1205 12467.8266 5029.7496 245.2849 -113245.3512 1130.7305 0.2703 0.0000 35089.6372 -52882.7316 307.4336 -87972.3688 -52695.8929 309.1779 -12582.4393 -307.6501 456828.0200 36.0979 36.0802 SMD 2040200 -23.8897 -3.7532 -14.9531 0 0 -4.92551 PRESSURE: 2040200 -11262.4 247.513 -187.227 247.513 -11448.9 73.0308 -196.203 76.1815 -12840.4 GPRESSURE: 2040200 1054.57 -17.5195 3.45981 1.28665 867.71 168.857 -41.8549 63.3379 -630.109 PRESSAVG: 2040200 791.851 163.381 159.847 163.381 464.826 21.4595 154.046 23.0425 -1290.92 GPRESSAVG: 2040200 780.57 176.648 159.946 162.928 463.996 30.5842 148.603 17.4065 -1289.21 ENERGY: 2040200 6395.9389 12225.6625 5073.6031 249.1510 -113887.6953 1717.4710 0.6055 0.0000 35298.5978 -52926.6656 309.2644 -88225.2634 -52739.8594 309.5157 -11850.5399 430.7241 454546.5893 -11.4137 -14.8828 LDB: ============= START OF LOAD BALANCING ============== 47523.5 LDB: ============== END OF LOAD BALANCING =============== 47523.5 SMD 2040300 -24.0242 -3.55972 -15.1412 0 -0 8.07099 PRESSURE: 2040300 -11200.6 536.27 -73.8114 536.27 -11663.7 -152.478 -86.0161 -151.84 -12600.6 GPRESSURE: 2040300 1178.39 90.1283 199.354 168.777 667.905 -71.4012 7.03416 -154.128 -571.587 PRESSAVG: 2040300 679.823 73.3877 97.1309 73.3877 449.734 -99.1365 87.8834 -98.082 -1286.04 GPRESSAVG: 2040300 682.561 67.8352 91.5375 70.0499 448.851 -113.381 101.065 -84.5439 -1282.25 ENERGY: 2040300 6294.8099 12225.5822 5069.9211 240.8767 -113577.9638 1364.8594 0.7658 0.0000 35442.6277 -52938.5211 310.5263 -88381.1488 -52746.2125 310.2486 -11821.6124 424.9028 455148.2409 -52.1609 -50.2781 LDB: ============= START OF LOAD BALANCING ============== 47525.8 LDB: TIME 47525.8 LOAD: AVG 1.54667 MAX 1.59138 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26431 LDB: TIME 47525.8 LOAD: AVG 1.54667 MAX 1.59138 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26431 LDB: ============== END OF LOAD BALANCING =============== 47525.8 SMD 2040400 -24.508 -3.56147 -15.1505 0 -0 8.6519 PRESSURE: 2040400 -11444.5 200.671 156.049 200.671 -12227 -367.974 136.997 -371.774 -13755.6 GPRESSURE: 2040400 424.541 138.759 191.374 245.193 -93.213 -141.615 260.498 -408.515 -1685.9 PRESSAVG: 2040400 848.306 116.828 204.681 116.828 427.034 -93.0828 190.017 -94.3248 -1185.9 GPRESSAVG: 2040400 847.196 116.646 200.416 116.033 428.95 -82.546 179.258 -103.237 -1182.09 ENERGY: 2040400 6318.4689 12256.2208 5132.8808 252.4097 -113348.8590 1154.3031 0.8999 0.0000 35350.4017 -52883.2740 309.7182 -88233.6757 -52693.1932 309.8314 -12475.7187 -451.5256 456047.5084 29.8134 31.3519 SMD 2040500 -24.3892 -3.59697 -15.0915 0 -0 4.48059 PRESSURE: 2040500 -11418.3 316.27 10.1722 316.27 -12503.3 -301.27 -4.35104 -299.59 -13941.8 GPRESSURE: 2040500 608.425 205.722 -9.27122 232.09 -68.4069 -128.02 -68.2364 -233.596 -1406.06 PRESSAVG: 2040500 662.728 97.5825 115.03 97.5825 441.428 -189.923 96.2606 -192.264 -1068.73 GPRESSAVG: 2040500 672.31 106.272 115.141 103.763 441.824 -185.637 102.863 -193.467 -1083.86 ENERGY: 2040500 6479.6846 12362.6812 5071.5753 238.4280 -113229.5874 1062.4011 1.1320 0.0000 35097.9721 -52915.7130 307.5066 -88013.6852 -52738.7648 309.5039 -12621.1151 -288.6816 456476.9190 11.8070 10.0916 SMD 2040600 -24.2537 -3.39979 -14.8298 0 0 -13.7735 PRESSURE: 2040600 -11114.7 416.427 148.043 416.427 -12285.2 -162.535 139.798 -169.12 -14099.9 GPRESSURE: 2040600 1077.78 61.4642 241.123 36.3065 188.583 -190.372 123.711 -90.6456 -1539.42 PRESSAVG: 2040600 881.994 49.6085 69.7425 49.6085 356.565 -34.1432 59.1972 -33.343 -1252.52 GPRESSAVG: 2040600 877.681 43.4009 71.1074 42.6572 362.763 -42.7018 53.5791 -28.1922 -1246.34 ENERGY: 2040600 6494.3647 12240.2577 5025.6081 237.9976 -113580.8826 1396.0630 0.9523 0.0000 35296.3409 -52889.2983 309.2446 -88185.6393 -52706.1368 309.1106 -12499.9023 -91.0185 455216.6910 -4.6532 -1.9659 SMD 2040700 -23.7466 -3.31922 -14.7287 0 0 -20.8642 PRESSURE: 2040700 -11234.8 -91.6521 386.432 -91.6521 -11418.9 142.227 381.831 134.528 -12973.1 GPRESSURE: 2040700 1096.76 -99.762 300.773 -72.2947 614.931 37.1841 385.605 -117.277 -908.278 PRESSAVG: 2040700 836.808 114.924 182.13 114.924 331.727 -25.7484 178.631 -33.3244 -1276.3 GPRESSAVG: 2040700 838.574 110.94 186.961 117.933 324.103 -29.2226 175.482 -32.2378 -1281.15 ENERGY: 2040700 6386.7481 12448.0108 4972.2485 244.4849 -113580.8972 1391.6525 0.7419 0.0000 35136.6106 -53000.3999 307.8451 -88137.0105 -52811.5096 309.4081 -11875.6171 267.8047 455293.8289 -35.9202 -39.4920 SMD 2040800 -23.5924 -2.9721 -14.7148 0 0 -21.8966 PRESSURE: 2040800 -11809.9 311.652 126.935 311.652 -11650.8 101.961 121.826 96.454 -13451.3 GPRESSURE: 2040800 693.612 113.401 -107.889 63.7158 507.668 -127.748 7.39997 -224.355 -1154.55 PRESSAVG: 2040800 805.044 72.3276 78.1987 72.3276 459.633 -27.1261 73.2049 -34.6653 -1215.58 GPRESSAVG: 2040800 804.326 74.0457 77.5151 64.4969 448.487 -17.4139 71.872 -38.3006 -1209.89 ENERGY: 2040800 6356.7793 12243.5957 4988.8166 235.3531 -113597.4782 1305.8447 0.4469 0.0000 35349.3992 -53117.2428 309.7095 -88466.6420 -52927.3466 308.5265 -12304.0126 15.5752 455942.9545 16.3655 14.3073 SMD 2040900 -23.1628 -2.52927 -14.7374 0 0 -20.3967 PRESSURE: 2040900 -11797.8 -3.74138 141.606 -3.74138 -12048.7 -53.9207 135.646 -56.5084 -13891.5 GPRESSURE: 2040900 417.122 -101.216 -42.9025 111.86 89.9294 -128.534 92.1738 -320.211 -1726.06 PRESSAVG: 2040900 800.56 72.1189 65.6255 72.1189 467.328 -100.718 60.6918 -102.934 -1271.57 GPRESSAVG: 2040900 798.576 77.5419 54.3266 85.6375 476.195 -105.166 62.3242 -99.147 -1276.23 ENERGY: 2040900 6396.5096 12328.1624 4984.4302 233.4566 -113341.8154 1024.8474 1.1593 0.0000 35215.4278 -53157.8222 308.5357 -88373.2500 -52971.6568 308.9513 -12579.3607 -406.3359 455856.1867 -1.2265 -0.4879 SMD 2041000 -22.7422 -2.26192 -14.4103 0 0 -43.1957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2041000 -11326.6 -117.24 233.721 -117.24 -11352.7 269.138 232.801 255.393 -12998.4 GPRESSURE: 2041000 717.388 53.7508 177.876 0.511509 666.804 159.242 191.673 15.0259 -1031.72 PRESSAVG: 2041000 777.328 -7.62713 73.6166 -7.62713 423.986 -24.5021 66.9634 -30.5821 -1181.73 GPRESSAVG: 2041000 779.31 -3.97739 83.4946 -21.0967 423.562 -26.53 65.8544 -28.5052 -1179.96 TIMING: 2041000 CPU: 47497.6, 0.0230962/step Wall: 47497.6, 0.0230962/step, 25.3995 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2041000 6458.1176 12339.4373 5030.0672 264.3853 -113475.3609 1337.7310 1.1126 0.0000 34936.4248 -53108.0851 306.0912 -88044.5100 -52922.7013 308.1083 -11892.5802 117.4907 455828.3799 6.5272 7.6369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2041000 WRITING COORDINATES TO DCD FILE AT STEP 2041000 WRITING COORDINATES TO RESTART FILE AT STEP 2041000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2041000 FINISHED WRITING RESTART VELOCITIES SMD 2041100 -22.8899 -1.88588 -14.6002 0 0 -30.0713 PRESSURE: 2041100 -11491.9 -185.991 42.5123 -185.991 -11803.3 -32.11 45.6644 -48.3725 -12883.4 GPRESSURE: 2041100 667.542 24.8723 149.84 -183.582 636.941 -135.543 -49.3141 -49.7155 -858.822 PRESSAVG: 2041100 677.618 2.63381 127.947 2.63381 477.317 -30.7649 129.072 -47.122 -1234.75 GPRESSAVG: 2041100 680.351 2.17497 131.211 5.22564 475.459 -26.7913 132.977 -51.9357 -1231.01 ENERGY: 2041100 6339.5956 12409.0531 5022.5775 269.4902 -113830.9197 1377.4641 1.3025 0.0000 35375.1402 -53036.2965 309.9350 -88411.4367 -52848.6630 308.3702 -12059.5276 148.5534 455284.9360 -26.6049 -25.0652 SMD 2041200 -23.4476 -2.34951 -14.6543 0 0 -26.3816 PRESSURE: 2041200 -10939.6 354.443 224.49 354.443 -11027.5 -343.845 222.663 -360.882 -12963.5 GPRESSURE: 2041200 1249.05 281.528 91.7342 252.097 1130.28 -220.107 35.5065 -191.232 -733.571 PRESSAVG: 2041200 745.134 -3.62506 137.513 -3.62506 432.09 -74.3749 138.811 -91.8606 -1183.55 GPRESSAVG: 2041200 749.841 -6.4449 140.383 3.72518 438.502 -73.1095 134.57 -91.1595 -1187.55 ENERGY: 2041200 6299.1896 12449.6584 5016.2522 241.4451 -113526.8515 1325.5220 1.0738 0.0000 35257.4934 -52936.2170 308.9042 -88193.7104 -52754.1913 309.5726 -11643.5392 548.5854 456457.8404 -2.1070 0.2652 SMD 2041300 -23.3632 -3.53103 -14.6808 0 0 -24.6076 PRESSURE: 2041300 -11741.6 26.3745 194.737 26.3745 -12457.8 -229.168 194.54 -235.636 -14061.5 GPRESSURE: 2041300 460.875 20.8414 2.63772 33.8778 -58.4617 -388.346 51.2894 -159.07 -1853.93 PRESSAVG: 2041300 757.525 -50.1039 165.171 -50.1039 491.966 -222.67 166.745 -235.083 -1213.81 GPRESSAVG: 2041300 750.173 -53.3339 153.425 -56.2593 487.86 -220.238 174.759 -226.666 -1214.3 ENERGY: 2041300 6408.5267 12212.7841 5037.2245 239.3285 -113661.8553 1308.9099 1.0618 0.0000 35439.8576 -53014.1621 310.5020 -88454.0197 -52820.6684 309.6019 -12753.6409 -483.8391 457505.2362 11.8920 7.9123 SMD 2041400 -23.0909 -3.6312 -15.4455 0 -0 28.4506 PRESSURE: 2041400 -11107.7 41.0461 -87.7591 41.0461 -12114 -432.476 -82.381 -433.231 -13177.1 GPRESSURE: 2041400 1079.83 84.7628 -185.964 133.361 314.209 -239.434 -132.309 -134.132 -1164.32 PRESSAVG: 2041400 931.52 30.3105 147.302 30.3105 376.999 -102.332 148.004 -107.055 -1186.69 GPRESSAVG: 2041400 929.54 34.3556 148.904 37.9422 384.109 -102.215 130.561 -111.314 -1189.99 ENERGY: 2041400 6372.7868 12407.1167 5037.2908 283.4241 -113215.9115 1111.1778 1.2034 0.0000 35046.9203 -52955.9917 307.0593 -88002.9120 -52775.9495 309.8821 -12132.9320 76.5711 458332.5349 40.6114 41.2210 SMD 2041500 -22.897 -3.07107 -15.7169 0 -0 47.2391 PRESSURE: 2041500 -11085.7 110.249 263.014 110.249 -11953.9 -344.31 263.033 -345.309 -13369.4 GPRESSURE: 2041500 1200.28 23.1971 293.448 14.0504 666.248 10.8966 265.878 44.2094 -1211.77 PRESSAVG: 2041500 810.561 25.5853 73.3365 25.5853 407.877 -91.4029 78.949 -95.2299 -1271.92 GPRESSAVG: 2041500 806.029 23.8116 85.8873 26.681 407.271 -99.2671 89.0063 -93.9794 -1266.73 ENERGY: 2041500 6398.8487 12313.6230 5014.8635 247.1796 -113509.9492 1337.2486 0.7241 0.0000 35250.2683 -52947.1933 308.8409 -88197.4616 -52765.9607 308.8818 -12136.3620 218.2508 457266.3181 -17.8268 -17.8095 SMD 2041600 -23.4568 -3.03741 -15.299 0 -0 18.1321 PRESSURE: 2041600 -11497.1 327.994 53.3915 327.994 -11757.8 -330.749 61.9377 -339.266 -13749.1 GPRESSURE: 2041600 642.117 112.786 69.546 248.203 385.278 -154.907 79.7243 -48.9749 -1656.32 PRESSAVG: 2041600 959.292 -28.8987 82.4973 -28.8987 446.612 -208.598 81.8867 -213.489 -1348.3 GPRESSAVG: 2041600 962.221 -21.2625 77.4175 -37.3426 438.046 -196.644 88.3933 -223.005 -1350.25 ENERGY: 2041600 6467.9365 12399.5276 5004.6890 258.2176 -113445.9351 1334.5329 0.9755 0.0000 35038.8225 -52941.2334 306.9884 -87980.0559 -52759.7208 308.7374 -12334.6649 -209.6428 457612.4239 19.2002 16.6712 SMD 2041700 -23.8766 -3.1395 -14.9129 0 0 -8.7616 PRESSURE: 2041700 -11272.3 171.366 86.7012 171.366 -11596.4 -379.585 100.633 -388.915 -13828.2 GPRESSURE: 2041700 716.224 274.939 16.292 177.493 657.588 -107.279 66.2659 -171.08 -1574.86 PRESSAVG: 2041700 714.057 8.66981 -51.2946 8.66981 509.099 -195.352 -40.1869 -207.921 -1292.28 GPRESSAVG: 2041700 712.132 9.73797 -53.8339 16.7567 524.12 -204.357 -43.3278 -191.411 -1297.71 ENERGY: 2041700 6421.2509 12213.1408 5005.3711 265.2702 -113465.4459 1353.2446 0.8497 0.0000 35192.6907 -53013.6279 308.3365 -88206.3186 -52828.7423 308.9487 -12232.2835 -67.0167 457656.8030 -23.0413 -20.4858 SMD 2041800 -23.2926 -3.09436 -14.3313 0 0 -49.242 PRESSURE: 2041800 -11300.5 -141.219 93.3857 -141.219 -11835 -183.646 100.721 -201.208 -13421.8 GPRESSURE: 2041800 822.726 281.329 79.4238 -0.576122 455.157 -126.569 177.497 -73.3404 -1215.67 PRESSAVG: 2041800 798.081 16.1554 -8.42817 16.1554 452.972 -40.5958 3.35216 -54.3473 -1225.67 GPRESSAVG: 2041800 804.846 11.2497 -6.19912 5.51369 442.884 -45.1982 -1.68048 -70.421 -1219.76 ENERGY: 2041800 6420.5196 12347.1013 4993.1069 234.3416 -113524.6273 1289.9056 1.1945 0.0000 35246.2260 -52992.2319 308.8055 -88238.4579 -52808.6242 310.0778 -12185.7903 20.7369 456728.6894 8.4609 9.3229 SMD 2041900 -22.8143 -3.09265 -14.3581 0 0 -47.4459 PRESSURE: 2041900 -11390.5 -252.241 -55.5878 -252.241 -11314.3 27.1819 -53.4096 21.8891 -13616.5 GPRESSURE: 2041900 857.394 -105.099 -87.929 -44.1562 788.444 -13.7794 -83.5658 -29.4848 -1052.56 PRESSAVG: 2041900 716.423 -19.1883 76.4652 -19.1883 528.029 -59.8183 81.317 -69.7706 -1202.43 GPRESSAVG: 2041900 721.48 -16.0726 76.6157 -15.7973 524.878 -61.3911 97.2106 -51.2677 -1204.94 ENERGY: 2041900 6545.7628 12361.4229 5112.0975 267.8706 -113742.3771 1392.7003 0.9309 0.0000 35147.6697 -52913.9224 307.9420 -88061.5921 -52737.0034 309.8712 -12107.0860 197.7604 455489.2948 14.0070 13.8046 SMD 2042000 -23.0717 -2.79349 -14.0843 0 0 -66.5378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2042000 -10816.6 -336.108 249.737 -336.108 -11668.8 437.978 255.096 427.778 -13830.3 GPRESSURE: 2042000 1284.06 -42.5269 239.169 -229.478 580.352 317.391 272.59 313.349 -1353.15 PRESSAVG: 2042000 710.287 -42.7044 18.4509 -42.7044 560.121 -27.8671 22.2737 -35.2354 -1299.1 GPRESSAVG: 2042000 718.799 -49.0032 17.9457 -38.3802 560.922 -22.5186 9.63672 -47.7466 -1292.84 TIMING: 2042000 CPU: 47520.7, 0.0231197/step Wall: 47520.7, 0.0231197/step, 25.4188 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2042000 6343.7652 12427.8855 5087.1354 250.3517 -113782.3669 1360.4613 1.4343 0.0000 35420.6483 -52890.6852 310.3337 -88311.3335 -52700.5214 310.3833 -12105.1984 170.4190 454873.8899 -9.5626 -4.3737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2042000 WRITING COORDINATES TO DCD FILE AT STEP 2042000 WRITING COORDINATES TO RESTART FILE AT STEP 2042000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2042000 FINISHED WRITING RESTART VELOCITIES SMD 2042100 -23.0746 -2.6486 -14.5851 0 0 -31.8176 PRESSURE: 2042100 -11551.3 -337.901 96.6306 -337.901 -11877.2 16.1781 104.023 5.54446 -13560.1 GPRESSURE: 2042100 708.175 -206.758 196.547 -111.795 499.273 -79.4737 40.0129 204.844 -1323.94 PRESSAVG: 2042100 749.857 -44.8727 70.0448 -44.8727 524.12 44.9643 73.4287 33.8053 -1201.04 GPRESSAVG: 2042100 733.62 -48.7077 66.0401 -42.6621 529.946 46.6664 82.7324 41.8825 -1209.64 ENERGY: 2042100 6416.8821 12322.0396 5110.0458 237.1944 -113679.2003 1375.2875 1.1605 0.0000 35275.3907 -52941.1999 309.0610 -88216.5906 -52753.3501 309.9774 -12329.5018 -38.8303 456387.3558 24.3114 17.9761 SMD 2042200 -23.4997 -2.36498 -14.9822 0 0 -4.29085 PRESSURE: 2042200 -11644.6 256.645 -234.405 256.645 -12061.8 -103.574 -246.083 -104.917 -13654.9 GPRESSURE: 2042200 592.217 281.984 -27.2833 294.06 239.234 91.4576 55.7792 -95.0037 -1312.07 PRESSAVG: 2042200 717.524 -8.28374 80.5228 -8.28374 447.557 -22.7013 78.5312 -29.1362 -1177.97 GPRESSAVG: 2042200 717.923 -5.21971 74.6317 -9.35444 453.682 -33.3485 82.5068 -36.5599 -1176.13 ENERGY: 2042200 6418.3294 12354.7132 5080.2011 250.0217 -113939.3065 1313.7448 1.0237 0.0000 35488.6879 -53032.5846 310.9298 -88521.2725 -52844.9784 310.1220 -12453.7699 -160.2070 456539.6029 -4.2953 -1.5069 SMD 2042300 -23.8715 -2.41562 -14.6354 0 0 -28.4613 PRESSURE: 2042300 -11516.5 266.777 324.209 266.777 -11345.6 -261.304 310.915 -262.164 -13017.8 GPRESSURE: 2042300 984.281 71.8947 386.199 325.426 857.968 -111.029 260.925 -263.457 -637.69 PRESSAVG: 2042300 694.477 110.468 82.1861 110.468 433.527 -170.436 69.6229 -170.787 -1121.18 GPRESSAVG: 2042300 697.915 111.069 81.2756 97.9738 429.84 -160.513 67.5867 -189.006 -1119.52 ENERGY: 2042300 6326.0501 12408.4598 5040.0890 243.6162 -113696.9582 1365.3612 1.5177 0.0000 35264.9218 -53046.9424 308.9693 -88311.8641 -52850.8949 310.0014 -11959.9803 401.5196 456172.4319 2.2755 2.7436 SMD 2042400 -23.95 -2.47497 -14.3181 0 0 -50.5753 PRESSURE: 2042400 -12059.6 -110.437 9.09831 -110.437 -12025.2 -241.199 -2.60118 -236.812 -13582.7 GPRESSURE: 2042400 291.146 -241.315 -40.6326 -267.319 442.259 -121.981 57.367 -55.7296 -1315.59 PRESSAVG: 2042400 684.172 53.8936 84.5239 53.8936 387.968 -166.722 73.1656 -166.524 -1057.02 GPRESSAVG: 2042400 687.056 60.5836 84.199 56.6151 388.49 -166.799 73.2711 -148.287 -1057.74 ENERGY: 2042400 6389.2883 12312.4809 5097.0769 243.6394 -113815.4943 1240.9437 1.4842 0.0000 35415.3626 -53115.2182 310.2874 -88530.5808 -52924.8918 308.8472 -12555.8463 -194.0608 456508.5349 5.0387 5.9357 SMD 2042500 -23.6376 -2.70223 -14.155 0 0 -61.9786 PRESSURE: 2042500 -11381 -72.8006 97.5889 -72.8006 -11475.7 353.482 95.2348 349.561 -13383.7 GPRESSURE: 2042500 682.752 -140.512 -138.638 16.2597 568.756 301.634 14.7149 158.285 -1117.7 PRESSAVG: 2042500 596.429 -7.54606 86.9742 -7.54606 516.537 -61.4366 79.8092 -63.1451 -1109.92 GPRESSAVG: 2042500 589.292 -13.4468 92.9179 0.200801 509.121 -65.5146 63.4965 -74.6349 -1107.4 ENERGY: 2042500 6278.6054 12426.0123 5100.0584 250.5898 -113583.7858 1228.0976 1.2706 0.0000 35199.7782 -53099.3737 308.3986 -88299.1518 -52907.7173 309.0816 -12080.1409 44.6043 457157.8506 1.0159 -2.9955 SMD 2042600 -23.4307 -2.57326 -14.0828 0 0 -67.0597 PRESSURE: 2042600 -11429.2 44.6405 -111.122 44.6405 -11941.1 -192.199 -116.801 -203.159 -13580.8 GPRESSURE: 2042600 814.787 -165.753 34.6416 -103.581 183.142 -203.526 72.5274 -130.032 -1391.14 PRESSAVG: 2042600 656.126 70.6676 15.7912 70.6676 456.187 -39.9387 9.14865 -48.2617 -1042.13 GPRESSAVG: 2042600 653.692 73.6299 10.5853 59.2189 459.466 -29.8404 28.2166 -35.6467 -1038.43 ENERGY: 2042600 6372.8375 12264.6418 5086.7148 258.4966 -113602.1528 1361.1686 2.1504 0.0000 35149.4210 -53106.7222 307.9574 -88256.1433 -52922.8572 309.1327 -12317.0702 -131.0703 456923.2803 23.3953 24.9105 SMD 2042700 -23.1384 -2.6221 -14.1834 0 0 -60.1389 PRESSURE: 2042700 -11042.4 91.6367 36.8021 91.6367 -11518.3 -262.161 43.0317 -274.702 -13588.9 GPRESSURE: 2042700 1013.26 125.522 110.314 194.263 483.772 -47.1473 -11.036 -151.822 -1083.87 PRESSAVG: 2042700 669.534 65.3835 -11.3989 65.3835 369.306 -158.514 -12.7164 -171.082 -1092.02 GPRESSAVG: 2042700 680.219 57.6266 -3.04869 83.7994 372.272 -162.623 -15.4657 -165.332 -1096.99 ENERGY: 2042700 6431.6384 12272.8874 5048.2945 264.9110 -113703.7812 1453.0393 1.1936 0.0000 35166.9056 -53064.9113 308.1106 -88231.8170 -52883.6455 309.5755 -12049.8524 137.7191 457090.2015 -17.7270 -14.8331 SMD 2042800 -22.708 -2.20657 -14.5532 0 0 -34.5147 PRESSURE: 2042800 -11451.9 220.923 -34.2436 220.923 -11687.5 -471.141 -40.1255 -479.592 -13077.1 GPRESSURE: 2042800 910.631 283.681 9.11489 58.8595 369.374 -178.915 -234.251 -315.129 -751.607 PRESSAVG: 2042800 768.555 96.9576 67.3927 96.9576 391.898 -136.652 66.3948 -146.638 -1154.69 GPRESSAVG: 2042800 758.744 106.152 57.5117 84.5747 391.924 -130.939 60.3264 -148.312 -1146.48 ENERGY: 2042800 6379.2586 12296.5610 5058.9665 229.9244 -113610.8340 1285.5052 1.5849 0.0000 35321.1299 -53037.9036 309.4618 -88359.0335 -52849.1814 308.6309 -12072.1702 176.1328 456142.2738 1.9220 1.3960 SMD 2042900 -22.9418 -1.80902 -14.8032 0 0 -17.2146 PRESSURE: 2042900 -12049.3 245.283 67.6544 245.283 -11652.5 -406.432 58.1993 -421.566 -13687 GPRESSURE: 2042900 445.823 311.253 115.321 108.364 478.339 -165.12 75.2744 -179.725 -1440.85 PRESSAVG: 2042900 568.994 120.459 -43.6602 120.459 559.283 -135.98 -51.111 -149.613 -1142.98 GPRESSAVG: 2042900 576.742 118.871 -39.7929 118.397 556.249 -137.379 -45.3826 -144.441 -1148.63 ENERGY: 2042900 6486.9765 12279.6190 5098.2188 246.5591 -113585.0742 1131.4007 1.6507 0.0000 35262.5192 -53078.1301 308.9483 -88340.6493 -52894.8357 308.4933 -12462.9348 -172.2299 456242.5189 -4.8996 -5.2139 SMD 2043000 -23.3842 -2.08854 -14.7944 0 0 -17.9009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2043000 -11526.4 311.957 294.462 311.957 -11047.5 -373.526 278.912 -389.833 -13316.5 GPRESSURE: 2043000 720.374 189.127 201.786 -6.18522 970.066 -135.742 248.86 -171.838 -1104.26 PRESSAVG: 2043000 582.222 126.54 171.816 126.54 597.742 -20.1111 155.065 -37.2659 -1079.8 GPRESSAVG: 2043000 580.27 112.722 180.446 136.95 595.072 -27.1694 146.42 -46.9782 -1081.18 TIMING: 2043000 CPU: 47544, 0.0232734/step Wall: 47544, 0.0232734/step, 25.5814 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2043000 6448.0824 12401.3270 5063.0053 248.1737 -113571.5417 1217.9807 2.9852 0.0000 35091.6471 -53098.3403 307.4512 -88189.9874 -52913.4994 308.3750 -11963.4746 195.3946 455472.2375 33.3896 31.3873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2043000 WRITING COORDINATES TO DCD FILE AT STEP 2043000 WRITING COORDINATES TO RESTART FILE AT STEP 2043000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2043000 FINISHED WRITING RESTART VELOCITIES SMD 2043100 -23.3246 -2.75139 -14.3595 0 0 -48.1864 PRESSURE: 2043100 -12078.4 260.754 71.6198 260.754 -11834.6 -44.3264 60.0598 -57.9099 -13452 GPRESSURE: 2043100 42.3967 182.801 0.563246 313.345 345.756 -40.3847 32.8162 143.408 -1270.21 PRESSAVG: 2043100 532.822 107.491 127.809 107.491 547.42 2.38877 116.542 -13.4188 -1093.28 GPRESSAVG: 2043100 533.945 113.607 118.441 101.505 543.98 8.07337 117.814 -16.8957 -1092.05 ENERGY: 2043100 6328.9929 12515.2186 5111.6895 249.1183 -113373.3300 912.1262 2.3163 0.0000 35225.1193 -53028.7490 308.6206 -88253.8682 -52839.5037 308.9654 -12454.9842 -294.0199 456429.4080 -4.3449 -4.7100 SMD 2043200 -23.6592 -3.86203 -14.5208 0 0 -37.0455 PRESSURE: 2043200 -11196.6 103.008 -245.332 103.008 -11595.2 162.667 -263.728 141.774 -13107.5 GPRESSURE: 2043200 881.83 -22.724 -338.511 131.581 1113.7 187.881 -285.796 129.328 -715.801 PRESSAVG: 2043200 591.026 68.5606 20.8393 68.5606 571.659 -72.5351 6.87242 -90.8265 -1098.89 GPRESSAVG: 2043200 584.939 78.1976 28.058 70.7783 579.205 -65.8116 3.61587 -87.3419 -1096.87 ENERGY: 2043200 6265.8853 12354.7352 5051.8202 255.0232 -113960.7119 1656.1655 2.8417 0.0000 35298.8682 -53075.3727 309.2667 -88374.2410 -52887.3384 308.9448 -11966.4221 426.5762 454843.5301 21.2667 22.4262 SMD 2043300 -23.8946 -4.36675 -14.4824 0 0 -39.7835 PRESSURE: 2043300 -12228.2 420.342 148.542 420.342 -11589 -174.709 132.973 -193.567 -13551.3 GPRESSURE: 2043300 419.792 224.359 244.642 184.688 621.564 -17.4864 255.595 -103.008 -1465.68 PRESSAVG: 2043300 663.464 54.6153 -24.4241 54.6153 651.949 -25.3359 -38.9006 -43.098 -1262.75 GPRESSAVG: 2043300 674.025 54.2002 -17.7121 59.4922 645.908 -29.552 -32.8075 -49.3659 -1263.13 ENERGY: 2043300 6438.7382 12343.8512 5080.3978 260.2748 -113708.1100 1301.6978 2.9167 0.0000 35185.9073 -53094.3260 308.2770 -88280.2333 -52908.3608 308.4085 -12456.1636 -141.4422 455640.2977 17.5542 18.9330 SMD 2043400 -23.9842 -3.82442 -14.1797 0 0 -60.8819 PRESSURE: 2043400 -11088.9 282.811 -243.738 282.811 -11179.1 -529.348 -261.12 -537.634 -13030.8 GPRESSURE: 2043400 1121.88 44.0579 -175.38 83.2379 897.783 -133.291 24.7415 -227.334 -691.182 PRESSAVG: 2043400 485.749 41.6132 6.49994 41.6132 541.284 23.9415 -7.09872 10.3589 -1118.6 GPRESSAVG: 2043400 480.785 41.2241 5.85516 36.6504 544.954 11.6854 -6.6059 24.1273 -1118.56 ENERGY: 2043400 6346.7347 12232.9834 5099.5181 244.1302 -113637.6195 1388.3607 2.5757 0.0000 35206.5329 -53116.7838 308.4577 -88323.3167 -52932.1092 308.7724 -11766.2678 442.8269 455843.6752 -30.5223 -30.9387 SMD 2043500 -23.9241 -3.47649 -14.1989 0 0 -59.6229 PRESSURE: 2043500 -12032.2 -15.1977 -200.187 -15.1977 -12611.4 -195.39 -225.879 -208.693 -13586.5 GPRESSURE: 2043500 210.257 21.9166 -122.938 52.1124 -273.718 50.2019 -121.803 11.508 -1622.5 PRESSAVG: 2043500 586.068 27.9787 24.2919 27.9787 446.607 -25.3523 2.82057 -34.198 -1043.02 GPRESSAVG: 2043500 584.128 27.3097 22.0298 26.0311 449.881 -21.2693 -6.92316 -30.8329 -1052.56 ENERGY: 2043500 6492.7903 12237.5791 5066.3424 240.8054 -113669.5968 1161.4020 3.4625 0.0000 35310.9423 -53156.2727 309.3725 -88467.2150 -52973.6672 309.2544 -12743.3692 -561.9867 456846.2727 -3.4474 -6.1851 SMD 2043600 -23.6437 -3.31379 -14.5738 0 0 -33.6436 PRESSURE: 2043600 -11702.6 -97.7083 148.705 -97.7083 -11827.1 41.8934 138.72 19.0025 -12878.2 GPRESSURE: 2043600 537.003 -143.028 161.57 21.1677 875.419 153.431 137.819 -43.6244 -675.75 PRESSAVG: 2043600 622.282 -57.6736 -34.1154 -57.6736 458.659 34.1861 -50.9069 13.3051 -1124.66 GPRESSAVG: 2043600 629.731 -53.7338 -41.8957 -51.3572 454.921 30.9191 -42.9696 -11.244 -1122.27 ENERGY: 2043600 6406.4495 12316.2742 5051.8825 237.0381 -113665.6433 1314.4292 2.5349 0.0000 35204.6586 -53132.3765 308.4413 -88337.0350 -52945.2760 308.9181 -12135.9262 245.5573 455239.8743 -14.5742 -12.5396 SMD 2043700 -23.6119 -2.97159 -14.9983 0 0 -4.21414 PRESSURE: 2043700 -12098.7 -198.041 -134.378 -198.041 -11632 126.924 -140.151 101.608 -13776.9 GPRESSURE: 2043700 376.726 -163.52 1.79321 11.053 550.14 9.56714 -101.145 0.632874 -1510.85 PRESSAVG: 2043700 577.859 73.0692 176.959 73.0692 523.269 -24.9122 170.397 -47.7666 -1036.85 GPRESSAVG: 2043700 567.655 65.5442 170.805 76.7817 520.747 -19.8914 168.996 -32.0613 -1031.92 ENERGY: 2043700 6410.6811 12196.2161 5038.9237 261.0561 -113598.0847 1172.5433 2.0690 0.0000 35379.2818 -53137.3135 309.9713 -88516.5954 -52952.0670 308.7623 -12502.5300 -194.6626 454889.2344 21.4259 18.8288 SMD 2043800 -22.7377 -3.20843 -15.7274 0 -0 46.3677 PRESSURE: 2043800 -12098.7 -261.834 -342.375 -261.834 -11648.8 -23.6801 -355.344 -39.92 -13340.7 GPRESSURE: 2043800 299.016 75.94 0.630022 -62.0922 319.192 -259.103 -115.019 30.2529 -1340.91 PRESSAVG: 2043800 578.481 114.99 23.0348 114.99 650.496 -15.5643 12.5106 -36.6851 -1189.5 GPRESSAVG: 2043800 591.297 123.577 28.3141 105.103 645.293 -15.8976 16.277 -44.6663 -1195.22 ENERGY: 2043800 6508.7373 12291.5036 5026.9723 240.7624 -113440.0146 1181.3406 1.2448 0.0000 34959.0877 -53230.3660 306.2898 -88189.4537 -53051.7252 308.6379 -12362.7325 -240.8996 455805.3185 13.1601 13.7916 SMD 2043900 -22.6836 -3.2503 -15.8396 0 -0 54.098 PRESSURE: 2043900 -12189.8 7.02908 -173.362 7.02908 -11447.4 210.337 -183.085 203.898 -13482.8 GPRESSURE: 2043900 209.728 170.738 -73.0012 197.191 639.202 55.7715 -114.494 143.662 -1354.43 PRESSAVG: 2043900 521.165 -51.1854 -4.50191 -51.1854 560.875 11.8442 -17.4433 1.45086 -1066.87 GPRESSAVG: 2043900 523.808 -67.7787 3.74118 -38.5734 564.438 17.6557 -25.9659 19.6757 -1068.7 ENERGY: 2043900 6417.6990 12305.0163 5043.0029 229.0532 -113641.2454 1242.9276 1.1798 0.0000 35266.0795 -53136.2871 308.9795 -88402.3666 -52944.1834 308.5241 -12373.2950 -168.4998 455573.3863 5.0570 6.5146 SMD 2044000 -22.8204 -3.16637 -15.6911 0 -0 43.7069 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2044000 -11425.4 112.153 -46.2208 112.153 -11453.6 -20.9801 -60.9901 -30.7028 -13133.2 GPRESSURE: 2044000 798.12 177.046 -51.3486 299.49 776.29 -168.886 -77.2212 -280.824 -1126.64 PRESSAVG: 2044000 597.457 148.858 -21.0032 148.858 549.623 -6.97543 -30.5608 -16.2336 -1159.93 GPRESSAVG: 2044000 586.542 147.339 -25.7338 135.278 553.683 -15.5622 -28.6429 -31.8297 -1148.96 TIMING: 2044000 CPU: 47567.2, 0.0232573/step Wall: 47567.2, 0.0232573/step, 25.5572 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2044000 6367.0832 12274.7410 5060.0352 257.3140 -113680.1444 1376.4224 1.3510 0.0000 35277.4279 -53065.7696 309.0789 -88343.1976 -52882.3470 308.8369 -12004.0715 149.2554 455479.0591 -4.2839 -2.9115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2044000 WRITING COORDINATES TO DCD FILE AT STEP 2044000 WRITING COORDINATES TO RESTART FILE AT STEP 2044000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2044000 FINISHED WRITING RESTART VELOCITIES SMD 2044100 -22.9941 -3.33099 -15.3009 0 -0 16.5312 PRESSURE: 2044100 -10747.1 -329.239 -237.572 -329.239 -11819.1 101.953 -251.788 100.232 -13387.7 GPRESSURE: 2044100 1068.16 -146.56 -339.949 -152.972 348.925 151.461 -57.2937 -139.829 -1332.64 PRESSAVG: 2044100 682.208 143.189 -91.3915 143.189 420.627 -115.321 -102.266 -120.02 -1055.29 GPRESSAVG: 2044100 675.11 160.411 -99.7912 132.076 416.19 -99.1042 -94.2495 -118.185 -1054.29 ENERGY: 2044100 6319.0925 12311.6590 5042.2465 247.6933 -113671.9954 1423.9910 0.5996 0.0000 35229.6130 -53097.1006 308.6600 -88326.7136 -52904.8145 308.0831 -11984.6709 28.1499 455821.5241 15.8469 12.3367 SMD 2044200 -23.0899 -2.58471 -15.4165 0 -0 24.4934 PRESSURE: 2044200 -11281 125.521 -157.03 125.521 -11522 -375.139 -167.518 -373.179 -13793.7 GPRESSURE: 2044200 932.028 30.4265 -186.2 172.657 453.265 -440.558 -262.27 -169.151 -1379.6 PRESSAVG: 2044200 696.265 -39.544 -55.6442 -39.544 415.076 -25.4198 -68.1939 -26.849 -1100.4 GPRESSAVG: 2044200 700.102 -49.3359 -55.4169 -26.2468 428.198 -36.0222 -66.3321 -11.8512 -1099.44 ENERGY: 2044200 6337.3909 12390.9736 5030.3452 255.1851 -113871.8501 1327.1452 1.1633 0.0000 35490.1195 -53039.5273 310.9424 -88529.6469 -52840.2512 309.1843 -12198.8784 1.8977 455137.9143 3.6462 9.6210 LDB: ============= START OF LOAD BALANCING ============== 47616.3 LDB: ============== END OF LOAD BALANCING =============== 47616.3 SMD 2044300 -23.6709 -2.13739 -15.6037 0 -0 37.4312 PRESSURE: 2044300 -11495 293.111 205.125 293.111 -11464.9 -119.361 194.774 -111.661 -13515.3 GPRESSURE: 2044300 615.256 91.185 57.6084 289.206 828.016 -82.2272 -27.7375 87.6121 -954.02 PRESSAVG: 2044300 643.132 -64.0498 -71.0483 -64.0498 466.305 -22.396 -82.0999 -16.6018 -1185.17 GPRESSAVG: 2044300 652.961 -65.1686 -72.517 -59.8636 454.237 -15.8057 -98.2513 -32.327 -1187.41 ENERGY: 2044300 6387.4793 12372.6555 5044.4690 260.5369 -113319.3368 1026.4674 0.7765 0.0000 35171.8401 -53055.1121 308.1538 -88226.9522 -52869.4690 309.3886 -12158.4123 163.0840 455974.5367 -25.2430 -26.7367 LDB: ============= START OF LOAD BALANCING ============== 47618.6 LDB: TIME 47618.6 LOAD: AVG 1.54285 MAX 1.59125 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26017 LDB: TIME 47618.6 LOAD: AVG 1.54285 MAX 1.59125 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26017 LDB: ============== END OF LOAD BALANCING =============== 47618.6 SMD 2044400 -24.0089 -2.28372 -15.5191 0 -0 31.4793 PRESSURE: 2044400 -11420.6 418.583 248.569 418.583 -11878.5 -482.041 236.407 -478.309 -13292.7 GPRESSURE: 2044400 818.356 142.383 137.587 107.621 530.762 -280.945 221.17 -157.969 -1054.82 PRESSAVG: 2044400 694.129 75.4609 -14.688 75.4609 542.228 -66.8291 -27.1399 -62.118 -1256.83 GPRESSAVG: 2044400 687.517 70.9081 -16.2109 72.1434 545.223 -73.5476 -21.8023 -64.8142 -1261.15 ENERGY: 2044400 6367.1563 12325.2532 5067.7410 231.0567 -113720.5697 1363.9496 0.9909 0.0000 35334.5098 -53029.9123 309.5790 -88364.4221 -52843.7106 309.2015 -12197.2604 98.0991 454748.1911 -6.8248 -9.4709 SMD 2044500 -23.9695 -2.53097 -15.3019 0 -0 16.3199 PRESSURE: 2044500 -11348.9 -110.099 -33.0735 -110.099 -11806.7 -398.471 -46.1297 -395.629 -12921.3 GPRESSURE: 2044500 986.425 36.1481 -51.0698 -80.5496 576.826 -14.4363 211.411 93.2543 -877.604 PRESSAVG: 2044500 701.176 46.6063 53.212 46.6063 594.437 -61.5868 44.2213 -59.2636 -1190.06 GPRESSAVG: 2044500 704.007 64.0193 62.6021 52.0452 595.677 -68.7238 49.1933 -55.4698 -1187.89 ENERGY: 2044500 6447.7767 12199.0041 5042.1655 255.4457 -113489.6802 1148.0651 0.4672 0.0000 35375.2887 -53021.4673 309.9363 -88396.7559 -52832.5026 309.3777 -12025.5992 228.5489 454587.2196 35.1856 37.2633 SMD 2044600 -23.9617 -2.22894 -15.3906 0 -0 22.4147 PRESSURE: 2044600 -11515.4 380.544 -85.4547 380.544 -11292.3 527.681 -86.0718 525.996 -12938 GPRESSURE: 2044600 982.503 73.9672 109.868 114.919 952.719 563.412 -59.7233 352.271 -745.408 PRESSAVG: 2044600 688.213 8.22678 -33.5663 8.22678 489.944 38.7833 -39.0612 40.1652 -1204 GPRESSAVG: 2044600 690.638 -6.35633 -43.3309 4.46249 490.831 48.2618 -30.2262 36.2774 -1206.05 ENERGY: 2044600 6388.6858 12242.6153 5015.2731 243.9749 -113593.5617 1434.7753 0.4617 0.0000 35259.4355 -53008.3401 308.9212 -88267.7755 -52815.6593 309.7789 -11915.2052 396.6048 453938.0846 -8.6139 -8.1935 SMD 2044700 -23.71 -1.85672 -14.9131 0 0 -10.8313 PRESSURE: 2044700 -11980.1 -67.3548 97.3754 -67.3548 -12025.2 65.9703 95.3085 59.992 -13566.4 GPRESSURE: 2044700 694.238 -85.0467 208.971 -90.3236 302.48 77.3082 42.7086 119.108 -1333.5 PRESSAVG: 2044700 753.882 -9.05508 46.9683 -9.05508 555.993 -29.1161 49.0217 -33.0737 -1255.86 GPRESSAVG: 2044700 752.438 5.41722 52.1587 -8.61629 555.431 -36.7652 50.8015 -23.7458 -1261.33 ENERGY: 2044700 6488.9657 12271.6910 5059.6299 252.7787 -113650.7907 1334.6787 0.6065 0.0000 35280.1479 -52962.2924 309.1027 -88242.4403 -52772.5610 309.3950 -12523.8996 -112.2616 454080.9121 18.0052 15.5136 SMD 2044800 -23.462 -2.0778 -15.0376 0 0 -2.25202 PRESSURE: 2044800 -12046.4 -309.922 -166.997 -309.922 -11988.8 72.3873 -167.598 74.205 -14083.6 GPRESSURE: 2044800 341.717 -337.889 -150.986 -196.219 91.6952 182.804 -112.397 36.7422 -1942.12 PRESSAVG: 2044800 700.032 33.6265 -1.40147 33.6265 608.426 77.0543 -6.71465 73.9286 -1249.92 GPRESSAVG: 2044800 701.788 18.5628 3.31093 22.1898 603.315 70.9266 -18.0125 62.9323 -1244.92 ENERGY: 2044800 6434.4551 12188.9875 5142.3854 237.5487 -113087.7388 884.6475 0.3849 0.0000 35299.8291 -52899.5006 309.2751 -88199.3297 -52709.3759 309.3218 -12706.2509 -502.9021 455199.0800 19.5136 20.0622 SMD 2044900 -23.416 -2.59313 -15.0709 0 0 -0.00382561 PRESSURE: 2044900 -10959.1 222.742 -55.0808 222.742 -11122.6 28.2362 -57.756 22.2557 -12835 GPRESSURE: 2044900 993.315 330.811 29.1459 309.805 928.599 -32.5128 64.8384 156.306 -722.562 PRESSAVG: 2044900 696.423 47.7203 60.9941 47.7203 613.076 -46.3185 56.985 -47.6215 -1303.3 GPRESSAVG: 2044900 695.525 48.92 57.9318 55.4505 613.719 -42.8227 56.7158 -36.1329 -1303.72 ENERGY: 2044900 6326.6093 12272.8759 5071.5424 261.9604 -113435.2025 1286.0003 0.7411 0.0000 35287.5939 -52927.8792 309.1680 -88215.4731 -52737.9665 309.5326 -11638.8799 399.7840 454357.1122 2.0676 1.8404 SMD 2045000 -23.6066 -3.38874 -15.0387 0 0 -2.31542 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2045000 -11967.4 -249.745 235.536 -249.745 -11948.2 -11.7791 230.007 -14.9687 -13153.2 GPRESSURE: 2045000 310.09 -186.375 310.071 -347.335 287.726 34.3807 237.859 132.278 -1154.23 PRESSAVG: 2045000 620.511 -37.0919 93.5333 -37.0919 627.712 3.34631 87.9952 -0.752232 -1315.44 GPRESSAVG: 2045000 616.507 -23.5181 93.7367 -39.491 636.839 1.89629 89.1873 -4.27916 -1313.26 TIMING: 2045000 CPU: 47590.4, 0.0231805/step Wall: 47590.4, 0.0231805/step, 25.4664 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2045000 6426.5951 12187.2766 5030.7736 242.0325 -113029.6856 958.5970 0.9808 0.0000 35180.1106 -53003.3193 308.2262 -88183.4299 -52816.9572 309.3860 -12356.3069 -185.4725 455086.9240 -22.4058 -19.9725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2045000 WRITING COORDINATES TO DCD FILE AT STEP 2045000 WRITING COORDINATES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART VELOCITIES SMD 2045100 -23.5434 -3.18831 -14.983 0 0 -6.25186 PRESSURE: 2045100 -11580.4 -118.678 413.481 -118.678 -11682.2 -72.0319 406.586 -82.8773 -13292.7 GPRESSURE: 2045100 813.099 -89.2791 364.04 -210.358 490.238 -48.6321 173.36 -168.84 -1027.18 PRESSAVG: 2045100 711.65 -56.4263 144.993 -56.4263 670.856 -150.733 137.589 -158.129 -1344.29 GPRESSAVG: 2045100 707.966 -67.7884 148.497 -44.5033 662.6 -144.268 121.107 -162.751 -1337.77 ENERGY: 2045100 6402.5355 12334.1403 5063.9226 264.9083 -113471.4082 1415.2812 1.8727 0.0000 34979.2722 -53009.4754 306.4666 -87988.7476 -52827.9954 308.8444 -12185.1128 92.0517 454758.7081 12.7391 10.9332 SMD 2045200 -23.6357 -2.26568 -15.372 0 -0 20.7045 PRESSURE: 2045200 -11674.7 -302.249 373.6 -302.249 -11714.3 -144.964 367.209 -165.148 -13065.5 GPRESSURE: 2045200 426.691 15.7135 292.383 14.7443 294.459 21.8755 143.793 83.1534 -1008.39 PRESSAVG: 2045200 557.161 4.33102 150.894 4.33102 588.494 -133.038 144.863 -147.171 -1133.55 GPRESSAVG: 2045200 558.475 9.26831 156.104 1.24989 590.251 -126.158 164.979 -146.63 -1144.11 ENERGY: 2045200 6328.8056 12292.8675 5074.0262 241.2823 -113049.3934 898.8119 2.0909 0.0000 35191.0487 -53020.4603 308.3221 -88211.5090 -52824.1779 308.4197 -12151.5159 -95.7453 456026.7534 4.0349 1.5395 SMD 2045300 -23.8544 -1.75241 -15.5964 0 -0 36.2273 PRESSURE: 2045300 -12117.3 -19.3023 382.633 -19.3023 -11733.5 -203.599 368.438 -227.17 -13842.8 GPRESSURE: 2045300 338.481 -30.7476 199.551 41.5754 99.2387 -344.195 -9.78318 39.319 -1644.61 PRESSAVG: 2045300 587.452 -47.8921 143.354 -47.8921 525.361 -139.174 133.481 -161.85 -1113.86 GPRESSAVG: 2045300 590.987 -38.13 144.422 -57.657 520.538 -140.427 133.794 -160.436 -1111.28 ENERGY: 2045300 6468.5277 12197.6275 5064.0813 258.8024 -113216.4312 1058.5343 2.6085 0.0000 35197.1161 -52969.1335 308.3752 -88166.2496 -52785.1892 308.5885 -12564.5556 -402.2956 454666.2364 -0.3502 0.0832 SMD 2045400 -23.4924 -1.99106 -15.1945 0 -0 8.23533 PRESSURE: 2045400 -11472.9 26.0011 353.41 26.0011 -10731.1 295.806 342.612 283.043 -12986.8 GPRESSURE: 2045400 1153.33 -28.7906 225.298 -244.842 1140.58 187.232 146.297 177.19 -977.32 PRESSAVG: 2045400 582.011 -33.8587 26.0767 -33.8587 483.367 -28.6172 14.215 -48.4821 -1059.27 GPRESSAVG: 2045400 582.938 -47.2304 18.4954 -28.2405 490.071 -25.2402 17.5752 -50.425 -1055.62 ENERGY: 2045400 6393.5185 12245.6805 5057.5513 252.5236 -113459.0273 1265.7660 1.0801 0.0000 35200.7986 -53042.1087 308.4075 -88242.9073 -52865.8994 309.4024 -11730.2272 438.8641 455255.1136 2.0371 5.7954 SMD 2045500 -23.3471 -2.84297 -14.6959 0 0 -26.4801 PRESSURE: 2045500 -11790.6 62.9975 180.578 62.9975 -11456.9 -9.44191 176.745 -17.1649 -13433.7 GPRESSURE: 2045500 757.16 238.81 125.614 13.3536 635.556 -91.7588 160.13 -74.6718 -1350.1 PRESSAVG: 2045500 674.266 -30.0749 172.811 -30.0749 572.255 -0.958065 165.97 -11.6588 -1235.67 GPRESSAVG: 2045500 673.119 -26.6182 169.994 -44.4663 573.973 3.61256 162.896 -4.90272 -1243.26 ENERGY: 2045500 6377.3721 12345.9798 5109.5316 258.4308 -113424.2975 1138.2251 0.3183 0.0000 35153.5906 -53040.8494 307.9939 -88194.4399 -52858.8934 308.8150 -12227.0846 14.2056 454743.8493 3.6181 1.2767 SMD 2045600 -23.5729 -3.62502 -14.7329 0 0 -23.9772 PRESSURE: 2045600 -11355.1 297.176 333.828 297.176 -11681.6 -124.576 328.287 -135.119 -13578.3 GPRESSURE: 2045600 962.532 80.9316 237.887 247.331 616.892 -7.39856 305.881 -140.641 -1273.32 PRESSAVG: 2045600 630.646 0.605131 67.2481 0.605131 567.559 -134.944 61.6295 -144.752 -1206.31 GPRESSAVG: 2045600 633.814 -0.56498 74.4038 13.1418 558.877 -143.765 60.8454 -150.363 -1197.36 ENERGY: 2045600 6431.5629 12222.9782 5088.5002 253.4213 -113579.8885 1322.7406 0.6022 0.0000 35242.8062 -53017.2770 308.7755 -88260.0832 -52828.8619 309.4956 -12204.9955 102.0352 454584.3233 -2.7004 -1.5558 SMD 2045700 -23.5402 -3.54944 -15.1838 0 -0 7.27875 PRESSURE: 2045700 -11623.7 54.1718 321.545 54.1718 -11670.5 -440.771 311.815 -440.953 -13670.9 GPRESSURE: 2045700 491.271 -139.005 379.593 -79.8588 249.598 -59.9048 311.578 -93.071 -1356.88 PRESSAVG: 2045700 795.365 -4.30775 237.836 -4.30775 483.562 -41.5154 230.424 -48.4419 -1244.38 GPRESSAVG: 2045700 783.381 2.98221 227.329 2.93583 486.275 -43.6771 238.502 -42.396 -1244.62 ENERGY: 2045700 6398.2246 12295.8394 5090.1084 270.2233 -113435.7176 1194.5299 0.7823 0.0000 35027.7166 -53158.2931 306.8911 -88186.0097 -52972.7531 309.4819 -12321.6747 -205.3359 454803.2233 11.5146 8.3461 SMD 2045800 -23.4168 -3.47909 -15.2989 0 -0 15.2095 PRESSURE: 2045800 -11534.7 99.0697 14.0017 99.0697 -11249.6 -434.727 8.12104 -429.462 -13544.5 GPRESSURE: 2045800 715.633 180.381 28.892 134.901 476.095 -36.2153 18.7923 -93.5154 -1198.65 PRESSAVG: 2045800 695.039 26.4364 95.4051 26.4364 543.73 -12.1669 84.7285 -8.7465 -1209.34 GPRESSAVG: 2045800 697.212 20.0119 93.9246 22.4425 541.218 -0.892451 73.8112 -19.8144 -1207.57 ENERGY: 2045800 6425.7857 12197.2801 5091.5733 265.9759 -113527.0000 1198.2466 0.8660 0.0000 35103.4153 -53243.8570 307.5543 -88347.2723 -53057.4909 308.6479 -12109.5944 -2.3069 455613.5944 9.8081 10.2854 SMD 2045900 -22.9336 -3.56915 -14.7565 0 0 -22.5465 PRESSURE: 2045900 -11083.5 -109.831 235.013 -109.831 -11962.8 -361.022 228.844 -351.272 -13133.6 GPRESSURE: 2045900 1076.7 117.753 163.398 74.7296 252.077 -61.0154 204.752 -238.276 -919.124 PRESSAVG: 2045900 789.136 98.4776 191.033 98.4776 482.568 -52.3413 185.163 -46.4373 -1287.88 GPRESSAVG: 2045900 793.041 100.101 189.567 88.0912 486.278 -58.789 185.321 -40.6295 -1290.23 ENERGY: 2045900 6465.7137 12187.2047 5047.8517 250.7775 -113605.6998 1358.7293 0.5444 0.0000 35076.8650 -53218.0135 307.3217 -88294.8786 -53034.6426 308.4004 -12059.9925 136.5524 455811.7362 -5.3920 -3.6380 SMD 2046000 -22.766 -2.98197 -14.7311 0 0 -24.3831 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2046000 -11357.5 -79.7368 310.792 -79.7368 -11795.2 -221.288 292.316 -208.474 -13401.5 GPRESSURE: 2046000 1091.62 -45.5711 393.1 106.87 797.763 -99.0666 250.375 -192.439 -991.442 PRESSAVG: 2046000 783.118 -23.9646 88.8682 -23.9646 454.712 -86.5902 76.8068 -73.1867 -1221.4 GPRESSAVG: 2046000 787.174 -21.9324 91.9112 -20.7406 451.469 -93.2082 71.6402 -79.6912 -1217.23 TIMING: 2046000 CPU: 47613.6, 0.0232149/step Wall: 47613.6, 0.0232149/step, 25.4977 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2046000 6474.6286 12377.9733 5093.4175 236.5317 -113760.7965 1169.5879 1.1221 0.0000 35136.8639 -53270.6714 307.8473 -88407.5353 -53087.4788 308.4570 -12184.7581 299.3142 453517.6754 5.4754 7.1363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2046000 WRITING COORDINATES TO DCD FILE AT STEP 2046000 WRITING COORDINATES TO RESTART FILE AT STEP 2046000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2046000 FINISHED WRITING RESTART VELOCITIES SMD 2046100 -22.6523 -2.79674 -14.7813 0 0 -20.9644 PRESSURE: 2046100 -11256.8 -487.733 320.285 -487.733 -11429.3 -477.661 314.021 -470.907 -13009.2 GPRESSURE: 2046100 1077.75 -152.008 124.583 -345.532 956.296 -323.98 244.585 -308.203 -602.222 PRESSAVG: 2046100 714.327 17.8206 -29.3578 17.8206 414.68 -65.9878 -39.6906 -54.9897 -1154.58 GPRESSAVG: 2046100 710.316 14.5758 -27.7691 31.9268 420.902 -62.9964 -31.6515 -51.0663 -1153.38 ENERGY: 2046100 6426.6602 12284.2311 5059.2967 244.0215 -113828.2065 1326.0065 0.9751 0.0000 35240.4874 -53246.5280 308.7552 -88487.0155 -53063.0757 308.8048 -11898.4344 477.2748 453503.2222 -8.5234 -7.3865 SMD 2046200 -23.2335 -2.79408 -14.408 0 0 -46.9647 PRESSURE: 2046200 -12783.3 -144.732 188.313 -144.732 -12608.9 -126.248 187.695 -98.2505 -14113.8 GPRESSURE: 2046200 -178.782 32.4613 -2.13108 121.561 -274.884 -153.303 -1.45823 -133.607 -1944.83 PRESSAVG: 2046200 725.933 -49.906 153.318 -49.906 451.824 -52.9079 150.447 -34.7187 -1076.88 GPRESSAVG: 2046200 732.227 -48.4622 155.878 -61.0118 453.555 -44.5924 147.139 -44.0538 -1087.52 ENERGY: 2046200 6494.4859 12283.1257 5074.4738 266.8022 -113761.1739 1127.8089 1.6249 0.0000 35224.2382 -53288.6144 308.6129 -88512.8526 -53099.1251 308.8729 -13168.6575 -799.4997 454433.3989 33.6252 32.7550 SMD 2046300 -24.2004 -2.89421 -14.6892 0 0 -27.4973 PRESSURE: 2046300 -11529.2 338.091 173.067 338.091 -11341.8 348.299 157.964 378.939 -13098.6 GPRESSURE: 2046300 986.948 355.514 29.6671 370.813 1033.12 269.464 10.8075 178.242 -828.807 PRESSAVG: 2046300 725.649 26.1274 -6.04992 26.1274 522.978 -24.4436 -14.8898 5.10244 -1144.72 GPRESSAVG: 2046300 724.206 19.9666 -9.22091 19.3032 515.765 -36.8772 -11.776 15.4206 -1144.63 ENERGY: 2046300 6423.9173 12245.6160 5082.4346 270.6206 -113782.7483 1296.3660 2.4198 0.0000 35081.0301 -53380.3439 307.3582 -88461.3740 -53196.7972 308.6290 -11989.8891 397.0885 453873.8029 34.6344 31.7789 SMD 2046400 -23.7385 -3.34155 -14.6818 0 0 -28.0846 PRESSURE: 2046400 -12197.5 -136.841 -177.164 -136.841 -11732.8 -92.3425 -179.508 -68.835 -12873.7 GPRESSURE: 2046400 367.04 160.98 -299.08 26.4827 615.87 0.377547 -202.295 -45.1482 -1001.9 PRESSAVG: 2046400 609.354 -11.3574 -19.2825 -11.3574 541.954 -61.7235 -26.5623 -33.4242 -1090.04 GPRESSAVG: 2046400 602.49 -17.1467 -16.8254 7.70904 544.333 -58.8682 -30.5454 -24.2061 -1088.25 ENERGY: 2046400 6313.4247 12386.3212 5037.9181 257.5919 -113723.9741 1142.1856 1.6643 0.0000 35210.5630 -53374.3053 308.4931 -88584.8684 -53182.8118 308.4619 -12267.9846 -6.3295 455172.3283 20.4228 19.5241 SMD 2046500 -23.2451 -3.3246 -14.7151 0 0 -25.8423 PRESSURE: 2046500 -11361.1 130.068 43.6171 130.068 -11569.5 439.858 44.2175 456.326 -12965.9 GPRESSURE: 2046500 636.829 132.866 -59.1079 216.979 640.44 443.972 -119.717 160.008 -1065.31 PRESSAVG: 2046500 582.483 87.399 88.5266 87.399 471.862 40.7221 90.4117 61.0868 -1131.08 GPRESSAVG: 2046500 576.719 102.107 95.2563 61.3146 481.839 51.8945 99.2556 46.5615 -1136.38 ENERGY: 2046500 6474.0593 12315.5992 5026.5974 248.2890 -113836.0688 1335.4329 1.5247 0.0000 35005.2602 -53429.3061 306.6943 -88434.5663 -53247.4313 307.8914 -11965.4927 70.6537 455673.9240 -25.5794 -25.9416 SMD 2046600 -23.426 -2.84893 -14.8216 0 0 -18.5079 PRESSURE: 2046600 -11888.9 149.504 139.771 149.504 -11614 -291.84 132.183 -284.422 -13591.1 GPRESSURE: 2046600 661.567 70.0225 -125.874 171.967 582.409 -217.161 78.872 -285.025 -1371.85 PRESSAVG: 2046600 696.841 56.4013 147.118 56.4013 531.755 35.7129 145.313 48.6967 -1136.33 GPRESSAVG: 2046600 704.114 47.2146 143.55 84.4777 524.021 32.4777 145.076 55.1557 -1128.58 ENERGY: 2046600 6314.5829 12330.2944 5052.6974 245.7671 -113773.0612 1209.8763 1.0817 0.0000 35183.1558 -53435.6056 308.2529 -88618.7614 -53247.3848 307.7957 -12364.6650 -42.6247 456014.7185 30.7541 33.1865 SMD 2046700 -23.349 -2.42618 -15.3599 0 -0 18.8231 PRESSURE: 2046700 -11618.4 -241.226 404.631 -241.226 -12204.7 -563.262 400.027 -560.999 -13841.1 GPRESSURE: 2046700 706.581 -188.293 395.375 -413.322 53.5102 -152.863 445.914 -327.797 -1507.16 PRESSAVG: 2046700 697.462 -75.8587 115.294 -75.8587 539.751 -87.3998 109.653 -81.5135 -1284.2 GPRESSAVG: 2046700 701.443 -62.7458 113.497 -93.086 533.891 -88.9434 107.581 -76.2953 -1277.84 ENERGY: 2046700 6336.0037 12284.6783 5034.0912 270.6790 -113657.1189 1322.9907 0.7470 0.0000 35024.3992 -53383.5298 306.8620 -88407.9290 -53189.6775 306.8314 -12554.7599 -249.0222 456025.0174 -15.6634 -14.1695 SMD 2046800 -23.4515 -2.15781 -15.5512 0 -0 32.0428 PRESSURE: 2046800 -11735.6 -150.919 131.415 -150.919 -11900.9 31.3342 118.538 38.5997 -13255.3 GPRESSURE: 2046800 657.191 -120.579 25.3329 -58.4871 468.858 177.936 62.9183 250.323 -1139.07 PRESSAVG: 2046800 781.618 -61.1561 149.269 -61.1561 499.579 -93.2282 141.594 -89.433 -1233.69 GPRESSAVG: 2046800 775.987 -59.8914 150.939 -57.4503 502.787 -95.12 131.395 -94.0021 -1232.94 ENERGY: 2046800 6428.6619 12225.0784 5044.6516 252.7635 -113599.7587 1069.3988 0.5856 0.0000 35218.6639 -53359.9550 308.5640 -88578.6189 -53171.7381 307.8320 -12297.2591 -4.3413 455086.7087 15.8345 15.2782 SMD 2046900 -23.502 -2.76263 -15.3946 0 -0 21.0965 PRESSURE: 2046900 -12182.4 -379.735 -139.449 -379.735 -11758.1 -301.861 -158.436 -279.525 -13550.4 GPRESSURE: 2046900 170.298 -124.655 -55.8653 -281.091 417.238 -171.056 -63.9464 -160.314 -1509.08 PRESSAVG: 2046900 663.531 -101.42 132.996 -101.42 482.264 -16.7174 118.127 -3.63415 -1136.59 GPRESSAVG: 2046900 674.272 -95.2283 133.568 -98.2749 486.316 -18.4134 121.135 -1.94018 -1134.76 ENERGY: 2046900 6452.2134 12358.8044 5087.9149 245.5956 -113442.7581 1033.6317 2.8092 0.0000 35016.6464 -53245.1425 306.7941 -88261.7889 -53058.3801 307.4410 -12496.9842 -307.1817 455586.6582 3.0679 8.6091 SMD 2047000 -23.348 -3.20476 -14.5523 0 0 -37.4962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2047000 -11876.2 -221.65 -131.971 -221.65 -11627.4 -545.055 -142.765 -524.131 -13149.7 GPRESSURE: 2047000 572.384 21.3345 -31.428 -14.5815 695.262 -116.163 -129.871 -208.63 -1113.58 PRESSAVG: 2047000 634.46 75.8522 151.606 75.8522 474.84 -81.8873 135.819 -58.0964 -1145.51 GPRESSAVG: 2047000 632.306 64.9448 134.457 76.5043 473.232 -82.0986 146.344 -52.2584 -1145.64 TIMING: 2047000 CPU: 47636.9, 0.0232239/step Wall: 47636.9, 0.0232239/step, 25.5011 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2047000 6376.5009 12449.1731 5029.1124 254.2032 -113506.1193 1129.9202 1.9423 0.0000 35019.1140 -53246.1532 306.8157 -88265.2672 -53060.5479 308.1981 -12217.7271 51.3547 454739.4194 -12.0697 -13.3663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2047000 WRITING COORDINATES TO DCD FILE AT STEP 2047000 WRITING COORDINATES TO RESTART FILE AT STEP 2047000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2047000 FINISHED WRITING RESTART VELOCITIES SMD 2047100 -23.7179 -3.07883 -14.4821 0 0 -42.444 PRESSURE: 2047100 -12065.4 -99.8666 -79.5903 -99.8666 -12186.3 -212.501 -84.8861 -193.412 -13279.3 GPRESSURE: 2047100 772.413 55.3636 -162.645 -128.191 514.699 239.497 -33.5545 70.3328 -981.808 PRESSAVG: 2047100 793.987 -11.8528 99.65 -11.8528 492.084 -106.06 89.3398 -87.806 -1273.85 GPRESSAVG: 2047100 791.026 -5.23128 113.656 -20.5251 502.277 -107.494 74.6805 -89.9425 -1290.06 ENERGY: 2047100 6473.5776 12120.0245 5071.1909 239.3051 -113646.1841 1281.6125 2.1048 0.0000 35255.1221 -53203.2466 308.8835 -88458.3687 -53017.3684 308.9342 -12510.3403 101.7679 455380.4591 4.0735 1.0818 SMD 2047200 -23.8277 -2.78023 -13.9951 0 0 -76.348 PRESSURE: 2047200 -12220 -54.4894 310.599 -54.4894 -12771.5 122.41 308.724 130.589 -14248.1 GPRESSURE: 2047200 495.043 -56.3056 103.229 -58.536 54.3646 393.79 91.0755 235.549 -1852.05 PRESSAVG: 2047200 787.761 4.96289 -20.9773 4.96289 627.029 -12.4916 -23.9389 -1.29489 -1342.07 GPRESSAVG: 2047200 792.472 -4.32918 -15.3671 7.26356 609.377 -5.336 -14.5499 -12.3676 -1337.27 ENERGY: 2047200 6426.9953 12339.1975 5019.3084 251.0425 -113721.7933 1260.1696 2.7981 0.0000 35149.1975 -53273.0843 307.9554 -88422.2818 -53091.8259 308.3508 -13079.8825 -434.2149 455122.3529 24.2392 21.5260 SMD 2047300 -23.5877 -3.04718 -14.1008 0 0 -69.0791 PRESSURE: 2047300 -11126.7 113.004 323.269 113.004 -11936.5 209.03 323.981 224.774 -13093.6 GPRESSURE: 2047300 1503.39 -10.0864 150.603 86.5719 722.322 386.94 76.8793 138.521 -684.42 PRESSAVG: 2047300 714.596 18.5213 138.149 18.5213 522.581 -20.0966 138.29 -10.0563 -1245.06 GPRESSAVG: 2047300 710.067 23.087 136.467 19.8894 524.263 -32.2893 135.862 -3.86721 -1245.96 ENERGY: 2047300 6483.5358 12267.1885 5021.5648 244.2811 -113692.7915 1390.3550 2.3504 0.0000 35009.4550 -53274.0609 306.7311 -88283.5159 -53096.5612 308.7665 -12052.2545 513.7633 454618.2170 -2.6285 -3.8781 SMD 2047400 -23.4301 -3.1536 -14.5358 0 0 -38.9218 PRESSURE: 2047400 -11297 21.5514 454.293 21.5514 -11902.4 -9.9667 466.326 12.2977 -12886.8 GPRESSURE: 2047400 836.565 -31.901 468.547 -78.3151 541.839 165.941 299.795 -132.253 -1082.15 PRESSAVG: 2047400 637.423 102.377 172.599 102.377 444.526 -115.887 178.235 -99.2432 -1085.61 GPRESSAVG: 2047400 633.202 95.4424 162.924 104.259 434.746 -117.398 173.221 -100.087 -1080.95 ENERGY: 2047400 6454.1208 12260.9765 5049.2765 244.8394 -113569.9960 1297.6203 2.5018 0.0000 34925.7333 -53334.9274 305.9976 -88260.6607 -53143.5103 308.0054 -12028.7237 98.7511 456334.7219 -1.2218 -4.3329 SMD 2047500 -23.5064 -3.11212 -14.8336 0 0 -18.3 PRESSURE: 2047500 -11298.5 288.263 72.4386 288.263 -12269.4 300.278 81.626 319.681 -13362.2 GPRESSURE: 2047500 705.489 125.816 -7.82052 159.791 100.737 268.251 40.8802 140.807 -1368.04 PRESSAVG: 2047500 706.332 5.63846 51.139 5.63846 317.768 -19.4975 62.5608 0.710303 -1093.68 GPRESSAVG: 2047500 703.423 0.388685 56.9605 -0.111131 337.157 -16.8768 71.3654 -4.05588 -1094.49 ENERGY: 2047500 6411.3178 12346.3856 4992.7313 267.2935 -113636.3171 1203.9542 1.3129 0.0000 35184.0371 -53229.2848 308.2607 -88413.3219 -53043.5196 308.2383 -12310.0457 -187.2718 456015.6490 -23.1936 -17.9705 SMD 2047600 -23.5376 -3.00348 -15.2578 0 -0 11.1002 PRESSURE: 2047600 -11478.7 -13.7305 110.101 -13.7305 -11686.8 -1.11183 119.014 -5.47579 -13144.8 GPRESSURE: 2047600 450.402 -90.5884 125.044 102.813 324.327 -105.408 -113.495 -169.059 -1335.69 PRESSAVG: 2047600 861.881 81.9355 112.561 81.9355 315.17 -83.1318 121.506 -77.454 -1066.17 GPRESSAVG: 2047600 874.805 80.3541 113.331 91.9736 311.199 -84.5137 105.732 -72.9983 -1074.13 ENERGY: 2047600 6456.0360 12343.7699 5088.3497 256.3088 -113429.2466 1097.2623 0.4790 0.0000 35027.9914 -53159.0496 306.8935 -88187.0410 -52971.5412 308.3750 -12103.4169 -186.9860 455446.0086 36.9589 37.2899 SMD 2047700 -23.5476 -3.22254 -15.5276 0 -0 29.7785 PRESSURE: 2047700 -11674.2 -188.26 270.628 -188.26 -11883.7 -175.216 279.778 -172.3 -13050.6 GPRESSURE: 2047700 563.314 -108.695 309.428 -194.098 725.627 -202.135 127.9 -49.9112 -1039.8 PRESSAVG: 2047700 692.01 6.26051 98.196 6.26051 514.112 -125.777 108.195 -126.375 -1168.24 GPRESSAVG: 2047700 683.247 11.2676 101.358 -0.857358 517.554 -119.975 107.848 -118.041 -1165.61 ENERGY: 2047700 6485.3282 12313.4857 5058.2293 248.5229 -113435.2943 1138.2823 1.0508 0.0000 35038.2550 -53152.1400 306.9834 -88190.3951 -52966.6452 308.3288 -12202.8482 83.0480 454643.9981 12.6274 11.7298 SMD 2047800 -23.6188 -3.11019 -15.4376 0 -0 23.4554 PRESSURE: 2047800 -11431.2 139.972 -41.022 139.972 -11430.2 196.935 -27.5392 218.562 -12636.8 GPRESSURE: 2047800 1133.83 246.42 -83.1825 102.344 1088.09 87.3747 -155.575 132.284 -584.779 PRESSAVG: 2047800 615.062 24.2906 140.814 24.2906 455.327 8.89656 152.833 18.7249 -1007.17 GPRESSAVG: 2047800 619.36 24.0193 135.627 27.2453 454.997 7.08639 158.367 9.75733 -1006.78 ENERGY: 2047800 6405.2974 12267.9308 5041.6563 247.8830 -113880.9896 1614.3061 2.3933 0.0000 35152.2108 -53149.3119 307.9818 -88301.5227 -52962.6213 308.2884 -11832.7443 545.7138 453438.2465 21.0713 22.5262 SMD 2047900 -23.7193 -3.14339 -15.5578 0 -0 31.7372 PRESSURE: 2047900 -11201.9 210.247 -295.39 210.247 -12048.2 1.87851 -289.857 29.0099 -13049.9 GPRESSURE: 2047900 853.033 253.252 24.6403 125.365 436.558 15.1796 -294.468 -79.9635 -929.189 PRESSAVG: 2047900 683.234 144.809 47.6841 144.809 500.209 -2.81631 59.7207 23.3677 -1181.81 GPRESSAVG: 2047900 682.39 145.452 47.417 139.682 495.403 -11.5596 74.3314 26.239 -1176.43 ENERGY: 2047900 6394.5722 12324.0712 5054.6789 257.9113 -113426.4303 1083.6591 2.7416 0.0000 35156.2248 -53152.5712 308.0170 -88308.7961 -52962.6414 309.0167 -12100.0101 120.1341 455310.5721 0.5459 0.4539 SMD 2048000 -23.2624 -2.9782 -15.083 0 0 -1.31743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2048000 -11711.3 241.883 76.1933 241.883 -12336.6 -42.4489 59.9881 -28.4744 -13555.3 GPRESSURE: 2048000 372.523 144.786 138.969 144.485 111.975 -114.059 15.6371 -178.564 -1346.13 PRESSAVG: 2048000 769.651 9.48711 54.5922 9.48711 466.391 54.3175 48.8214 72.5356 -1168.75 GPRESSAVG: 2048000 769.036 9.17772 55.8602 28.5913 459.663 59.2845 36.7977 72.8878 -1165.42 TIMING: 2048000 CPU: 47660.1, 0.0232182/step Wall: 47660.1, 0.0232182/step, 25.4884 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2048000 6444.1942 12405.1288 5092.2429 258.0929 -113562.5937 985.1288 1.8276 0.0000 35333.3731 -53042.6053 309.5690 -88375.9784 -52850.6471 309.3315 -12534.4149 -287.2109 453869.8609 22.4302 21.0916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2048000 WRITING COORDINATES TO DCD FILE AT STEP 2048000 WRITING COORDINATES TO RESTART FILE AT STEP 2048000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2048000 FINISHED WRITING RESTART VELOCITIES SMD 2048100 -23.2478 -3.01935 -14.8031 0 0 -20.8338 PRESSURE: 2048100 -10952.4 -220.093 167.61 -220.093 -11528.7 -271.073 156.871 -254.735 -13163.2 GPRESSURE: 2048100 969.485 -229.251 317.521 -301.433 595.978 -34.0931 198.42 -46.7552 -923.711 PRESSAVG: 2048100 772.487 109.218 152.547 109.218 500.593 -45.2406 140.131 -28.4004 -1165.1 GPRESSAVG: 2048100 781.427 118.33 142.562 94.4274 501.283 -33.0513 141.965 -25.3423 -1171.18 ENERGY: 2048100 6533.7193 12268.6419 5039.4358 252.5489 -113437.1517 1200.3132 2.5607 0.0000 35187.4862 -52952.4456 308.2909 -88139.9318 -52764.5767 310.1543 -11881.4204 213.9175 454603.8318 35.9917 37.1765 SMD 2048200 -23.1985 -2.53715 -14.6875 0 0 -28.9414 PRESSURE: 2048200 -12136.1 74.6367 -188.842 74.6367 -11752.9 -3.44352 -187.339 4.39823 -14053.4 GPRESSURE: 2048200 150.311 129.764 -57.4459 90.3941 90.4869 264.611 4.55147 -43.3499 -1837.47 PRESSAVG: 2048200 693.828 146.791 163.741 146.791 369.879 -87.0368 161.528 -76.037 -1110.84 GPRESSAVG: 2048200 687.928 153.288 169.635 152.44 376.239 -83.2056 168.502 -84.8687 -1109.57 ENERGY: 2048200 6479.8187 12329.0062 5050.1492 244.2786 -113255.4066 922.8919 1.2460 0.0000 35253.1048 -52974.9113 308.8658 -88228.0161 -52786.5619 308.6153 -12647.4588 -532.2241 456049.3570 -15.7105 -15.1360 LDB: ============= START OF LOAD BALANCING ============== 47709.1 LDB: ============== END OF LOAD BALANCING =============== 47709.1 SMD 2048300 -23.0914 -1.93548 -14.3445 0 0 -52.8366 PRESSURE: 2048300 -11103 190.283 36.9243 190.283 -11022 69.318 39.6269 80.4929 -12996.6 GPRESSURE: 2048300 1057.85 266.296 230.295 251.147 700.109 129.005 105.326 -54.0004 -750.844 PRESSAVG: 2048300 711.018 137.184 104.091 137.184 385.167 -24.0536 105.751 -15.7729 -1168.67 GPRESSAVG: 2048300 712.44 132.903 115.428 139.274 376.888 -35.2127 95.8511 -24.6663 -1168.3 ENERGY: 2048300 6395.6405 12294.1890 5003.2005 255.5380 -113485.1894 1172.7683 1.3105 0.0000 35314.3693 -53048.1732 309.4025 -88362.5425 -52860.1455 309.4334 -11707.2017 335.7041 455535.9870 -24.1606 -26.3224 LDB: ============= START OF LOAD BALANCING ============== 47711.4 LDB: TIME 47711.4 LOAD: AVG 1.54815 MAX 1.60291 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26288 LDB: TIME 47711.4 LOAD: AVG 1.54815 MAX 1.60291 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26288 LDB: ============== END OF LOAD BALANCING =============== 47711.4 SMD 2048400 -23.0003 -1.91379 -14.6763 0 0 -29.8544 PRESSURE: 2048400 -11637.2 165.761 -218.978 165.761 -11906.1 -372.823 -226.802 -356.131 -13149.8 GPRESSURE: 2048400 457.695 363.073 -72.1982 65.6045 377.915 -261.031 85.7366 -312.821 -1260.96 PRESSAVG: 2048400 660.697 185.925 86.7834 185.925 360.508 6.77602 84.6685 21.7865 -1062.66 GPRESSAVG: 2048400 660.253 179.808 78.0095 179.119 372.081 5.72656 83.4489 32.4245 -1065.4 ENERGY: 2048400 6490.4725 12082.3833 5086.4893 241.5491 -113488.4423 1099.2311 0.7604 0.0000 35364.9777 -53122.5789 309.8459 -88487.5565 -52939.0316 309.6541 -12231.0021 -141.7832 456080.1435 -13.8181 -11.0214 SMD 2048500 -23.246 -2.32062 -14.8278 0 0 -19.402 PRESSURE: 2048500 -11816.1 136.831 148.432 136.831 -12322.3 -158.986 141.138 -140.963 -13532 GPRESSURE: 2048500 219.372 132.925 198.877 99.6675 120.341 -214.599 25.2453 -50.8443 -1616.06 PRESSAVG: 2048500 730.689 137.112 84.9513 137.112 450.921 -105.038 76.9641 -87.6869 -1148.41 GPRESSAVG: 2048500 731.358 131.581 82.8104 141.545 450.013 -95.8543 90.2198 -88.5636 -1143.54 ENERGY: 2048500 6436.1687 12149.8402 5058.8705 256.3188 -113300.2265 863.5398 0.7331 0.0000 35368.7009 -53166.0546 309.8786 -88534.7554 -52976.7467 308.8674 -12556.7664 -425.4478 455161.4463 11.0681 12.6098 SMD 2048600 -23.4118 -2.42214 -14.6183 0 0 -34.0237 PRESSURE: 2048600 -11056.8 -179.589 395.636 -179.589 -11242.5 101.999 391.273 116.231 -12979.1 GPRESSURE: 2048600 1500.54 -58.4595 210.703 -152.261 903.613 153.993 231.555 42.485 -804.754 PRESSAVG: 2048600 654.375 39.9806 105.778 39.9806 486.857 22.6896 97.2646 38.6845 -1141.54 GPRESSAVG: 2048600 652.031 50.2273 113.152 33.2686 489.878 16.4714 81.5425 44.8739 -1147.14 ENERGY: 2048600 6436.2619 12335.1816 5106.2523 252.2558 -113612.8373 1183.0257 0.6232 0.0000 35070.9538 -53228.2831 307.2699 -88299.2368 -53044.0944 308.7338 -11759.4772 533.1331 454303.8456 -0.1036 -1.7421 SMD 2048700 -23.9501 -2.17589 -14.5852 0 0 -36.3909 PRESSURE: 2048700 -11834.3 75.4441 378.903 75.4441 -12069.5 163.847 367.692 175.11 -13574.2 GPRESSURE: 2048700 768.615 150.36 134.225 -19.2425 155.072 15.138 254.824 129.561 -1196.92 PRESSAVG: 2048700 727.617 -44.1685 105.545 -44.1685 485.717 74.317 99.5131 86.1333 -1246.43 GPRESSAVG: 2048700 726.547 -52.8499 92.1566 -35.4565 480.84 70.6191 103.219 79.3433 -1245.58 ENERGY: 2048700 6465.5674 12295.8951 5018.1008 245.2568 -113707.1208 1056.4609 0.7310 0.0000 35278.3002 -53346.8087 309.0865 -88625.1089 -53157.2027 308.6049 -12492.6629 -91.0782 453403.2290 -11.0333 -12.7316 SMD 2048800 -23.7855 -1.90082 -14.681 0 0 -29.8063 PRESSURE: 2048800 -11732.1 397.512 297.988 397.512 -11670.4 180.618 281.019 183.688 -13416.7 GPRESSURE: 2048800 828.206 326.059 260.358 314.025 572.402 -82.5529 322.693 -16.3025 -1152.2 PRESSAVG: 2048800 648.74 100.352 67.232 100.352 508.017 92.3744 59.7972 97.5747 -1148.74 GPRESSAVG: 2048800 647.627 95.2254 77.4641 91.3359 502.685 93.9336 68.5991 99.9601 -1146.98 ENERGY: 2048800 6343.7475 12235.3065 5000.9342 257.1528 -113565.6209 1104.9927 0.6862 0.0000 35294.4541 -53328.3467 309.2281 -88622.8009 -53143.4417 308.8412 -12273.0525 82.8034 453801.5022 2.6718 1.1112 SMD 2048900 -22.7836 -1.84141 -14.5737 0 0 -37.3307 PRESSURE: 2048900 -11775.9 -49.4013 -122.031 -49.4013 -11997.3 324.042 -132.639 328.372 -13435.7 GPRESSURE: 2048900 583.986 54.4268 -61.7883 -46.6917 405.51 68.7363 -27.6945 101.323 -1304.06 PRESSAVG: 2048900 654.868 74.9687 -53.1155 74.9687 346.19 133.307 -67.7161 137.656 -1078.16 GPRESSAVG: 2048900 647.631 86.1753 -50.2489 70.357 352.349 124.432 -65.4937 131.932 -1076.73 ENERGY: 2048900 6369.2795 12262.5659 5038.6612 260.7533 -113596.2250 942.4940 0.4548 0.0000 35389.7116 -53332.3047 310.0626 -88722.0163 -53142.8025 308.6223 -12402.9802 -104.8533 454417.4194 -25.7001 -25.5841 SMD 2049000 -22.8669 -2.03821 -14.4825 0 0 -43.7363 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2049000 -11347.8 284.24 -162.97 284.24 -12079 392.954 -176.445 402.751 -13320 GPRESSURE: 2049000 569.12 -14.326 -145.301 121.828 413.295 170.577 -86.3009 192.477 -1267.23 PRESSAVG: 2049000 706.33 91.0777 44.6388 91.0777 399.143 100.459 31.6899 103.848 -1067.65 GPRESSAVG: 2049000 716.411 75.268 47.4121 96.7338 394.767 106.662 30.4368 107.756 -1078.37 TIMING: 2049000 CPU: 47683.2, 0.0231612/step Wall: 47683.2, 0.0231612/step, 25.4194 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2049000 6443.9945 12262.8923 5077.0380 254.8816 -113627.5048 1107.6939 0.7426 0.0000 35170.3890 -53309.8728 308.1411 -88480.2618 -53121.6720 308.4500 -12248.9135 -94.9369 454496.6738 12.6079 10.9345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2049000 WRITING COORDINATES TO DCD FILE AT STEP 2049000 WRITING COORDINATES TO RESTART FILE AT STEP 2049000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2049000 FINISHED WRITING RESTART VELOCITIES SMD 2049100 -23.1165 -1.94482 -14.5089 0 0 -41.9695 PRESSURE: 2049100 -11152.5 521.185 -332.686 521.185 -11621 437.396 -347.318 446.498 -12841.3 GPRESSURE: 2049100 1137.6 261.998 -380.823 169.421 797.344 397.991 -187.125 224.851 -855.416 PRESSAVG: 2049100 655.031 78.5336 71.7535 78.5336 403.857 103.11 58.8308 111.492 -1080.35 GPRESSAVG: 2049100 649.249 86.431 76.9037 84.2482 411.021 103.481 48.2607 121.854 -1074.25 ENERGY: 2049100 6416.5308 12245.4579 5009.4794 248.5016 -113669.7361 1244.8144 0.9701 0.0000 35198.8456 -53305.1363 308.3904 -88503.9820 -53121.0925 308.7629 -11871.5973 359.8411 454784.2612 -7.1528 -4.6607 SMD 2049200 -23.4198 -2.26376 -14.6309 0 0 -33.5677 PRESSURE: 2049200 -12003.9 220.147 -334.083 220.147 -12185.3 326.481 -348.886 343.122 -13477.2 GPRESSURE: 2049200 380.992 101.106 -176.655 2.44241 295.773 154.413 -202.336 159.416 -1306.05 PRESSAVG: 2049200 643.794 60.6312 -3.87268 60.6312 482.02 88.8591 -15.9712 101.559 -1126.06 GPRESSAVG: 2049200 644.936 51.4823 -10.6727 62.5197 474.498 82.8593 -4.35038 97.9309 -1120.74 ENERGY: 2049200 6529.6004 12261.7875 5035.8038 232.0800 -113733.8379 1316.4685 0.8969 0.0000 35072.8380 -53284.3627 307.2864 -88357.2008 -53095.6542 308.2860 -12555.4791 -209.7613 455542.1996 -0.0824 -0.4362 SMD 2049300 -22.904 -2.32965 -14.8139 0 0 -20.9205 PRESSURE: 2049300 -11464.6 417.497 -35.4172 417.497 -11434 415.129 -44.0762 424.154 -13273.9 GPRESSURE: 2049300 734.471 115.444 -111.696 334.764 742.023 162.251 -107.741 154.504 -1153.56 PRESSAVG: 2049300 616.723 148.619 55.3663 148.619 481.939 117.208 45.0868 129.074 -1096.52 GPRESSAVG: 2049300 616.134 158.033 52.0744 154.324 481.501 118.629 35.6888 126.354 -1104.94 ENERGY: 2049300 6519.4559 12267.3261 5050.4529 240.8985 -113614.3666 1074.2012 0.4531 0.0000 35164.2097 -53297.3692 308.0869 -88461.5789 -53115.4506 308.3704 -12057.4800 107.6443 455391.2209 0.7144 -2.4362 SMD 2049400 -22.7011 -2.38018 -15.1329 0 -0 1.17484 PRESSURE: 2049400 -11886.4 273.171 -60.2191 273.171 -11950.7 485.542 -60.627 484.364 -13346.6 GPRESSURE: 2049400 244.187 196.68 -7.97079 72.1063 73.6561 370.825 -33.0402 244.1 -1334.14 PRESSAVG: 2049400 637.69 226.459 -22.9535 226.459 438.777 106.886 -25.5905 112.591 -1080.2 GPRESSAVG: 2049400 633.805 229.482 -25.361 213.011 438.532 116.144 -21.9949 112.834 -1070.2 ENERGY: 2049400 6536.8387 12287.9283 5008.2697 246.2562 -113628.3773 1186.4794 0.0857 0.0000 35111.1473 -53251.3720 307.6220 -88362.5193 -53067.3654 309.1316 -12394.5529 -338.7646 454043.1123 -1.2459 0.7124 SMD 2049500 -22.849 -2.17036 -14.7277 0 0 -27.0469 PRESSURE: 2049500 -11563.2 -96.8271 -177.992 -96.8271 -11835.4 113.581 -183.616 120.358 -13058.3 GPRESSURE: 2049500 419.651 -13.9922 -31.2655 93.3974 402.004 -54.0328 57.8402 -28.6838 -1075.96 PRESSAVG: 2049500 570.969 140.367 73.5185 140.367 511.334 93.4161 68.9351 94.3829 -1084.27 GPRESSAVG: 2049500 572.349 141.021 84.8472 142.908 512.998 83.8431 68.2998 89.4275 -1090.78 ENERGY: 2049500 6365.3812 12214.9759 5028.0236 241.5434 -113293.0289 940.4364 0.3096 0.0000 35261.0833 -53241.2757 308.9357 -88502.3590 -53047.4002 309.3163 -12152.3119 -84.7698 454266.7382 -0.6569 -1.8115 SMD 2049600 -23.2952 -2.59461 -14.3626 0 0 -52.4875 PRESSURE: 2049600 -11147.1 375.698 -124.776 375.698 -11344.7 510.195 -128.435 514.774 -12677.3 GPRESSURE: 2049600 944.278 151.943 -123.888 154.481 728.383 497.387 68.1156 279.029 -479.818 PRESSAVG: 2049600 558.638 116.238 -24.1257 116.238 514.091 144.036 -26.9335 149.908 -1032.89 GPRESSAVG: 2049600 562.675 112.917 -34.7892 116.048 518.967 144.725 -23.4711 152.223 -1031.16 ENERGY: 2049600 6463.7818 12196.6195 5066.5036 247.9228 -113809.5565 1426.3367 1.1232 0.0000 35166.8326 -53240.4362 308.1099 -88407.2688 -53052.4797 308.2733 -11723.0241 397.6140 452964.4968 13.2787 16.8278 SMD 2049700 -23.3898 -2.41237 -14.4515 0 0 -46.3744 PRESSURE: 2049700 -11625.5 64.9195 495.33 64.9195 -11673.5 278.391 501.32 280.638 -12913 GPRESSURE: 2049700 368.656 94.7344 141.241 145.225 349.486 178.565 164.352 165.826 -991.918 PRESSAVG: 2049700 570.286 68.3099 74.2494 68.3099 520.614 199.586 75.9602 205.028 -1046.44 GPRESSAVG: 2049700 569.034 69.7966 84.25 62.193 526.861 200.105 60.8082 201.596 -1050.69 ENERGY: 2049700 6423.9857 12364.2277 4989.8635 240.8617 -113591.5028 1089.2306 0.1867 0.0000 35262.0941 -53221.0528 308.9445 -88483.1469 -53032.2170 309.2405 -12070.6627 -91.2586 454262.5559 14.8186 15.0693 SMD 2049800 -23.456 -2.4998 -14.4982 0 0 -43.202 PRESSURE: 2049800 -11736.3 495.937 187.627 495.937 -11723 150.718 199.772 149.788 -12664.7 GPRESSURE: 2049800 690.912 178.256 -63.7927 368.842 625.924 203.945 51.0014 88.3734 -681.87 PRESSAVG: 2049800 540.192 -57.8404 92.1616 -57.8404 507.643 156.214 102.263 159.651 -1067.45 GPRESSAVG: 2049800 542.928 -65.81 78.1769 -48.9615 511.366 162.896 107.946 165.486 -1064.45 ENERGY: 2049800 6452.1962 12339.0598 5058.9584 256.0697 -113846.0933 1355.7681 0.4428 0.0000 35170.2191 -53213.3791 308.1396 -88383.5982 -53032.0857 309.0160 -12041.3651 211.6555 454370.6024 -6.5383 -3.3848 SMD 2049900 -23.7067 -2.52321 -14.7441 0 0 -26.1876 PRESSURE: 2049900 -11787.2 11.0249 141.065 11.0249 -12353.7 113.143 145.084 114.988 -13048.3 GPRESSURE: 2049900 502.201 -34.498 41.8245 -31.2506 94.1702 61.579 68.0423 133.805 -1015.63 PRESSAVG: 2049900 638.144 -39.6641 -36.204 -39.6641 381.504 183.581 -32.6148 186.139 -1009.65 GPRESSAVG: 2049900 640.094 -37.9896 -33.2479 -38.6953 372.422 177.257 -19.6125 185.424 -1013.08 ENERGY: 2049900 6363.9880 12286.0228 5004.6828 246.9977 -113294.6038 1189.6819 1.4326 0.0000 34908.0902 -53293.7077 305.8430 -88201.7979 -53104.0808 308.6477 -12396.4126 -139.7526 455636.9026 3.3314 -0.1864 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2050000 -23.3719 -2.52758 -14.9145 0 0 -14.4193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2050000 -11456.7 -155.189 193.944 -155.189 -11491.4 392.836 198.762 397.681 -13048.5 GPRESSURE: 2050000 788.165 -96.987 69.9281 13.3146 712.609 185.463 154.75 149.127 -1039.87 PRESSAVG: 2050000 617.439 -8.77584 30.6998 -8.77584 461.06 149.049 40.0406 152.71 -1030.62 GPRESSAVG: 2050000 609.128 -5.50913 39.5367 -12.8481 455.37 146 43.9224 149.775 -1031.99 TIMING: 2050000 CPU: 47706.4, 0.0231316/step Wall: 47706.4, 0.0231316/step, 25.3805 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2050000 6426.0579 12274.8836 4970.1686 263.5353 -113751.2710 1384.7949 0.3813 0.0000 35203.6861 -53227.7632 308.4328 -88431.4493 -53039.9203 308.1135 -11998.8969 153.6354 456378.6167 15.9595 10.8352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2050000 WRITING COORDINATES TO DCD FILE AT STEP 2050000 WRITING COORDINATES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART VELOCITIES SMD 2050100 -23.0858 -2.42127 -15.1632 0 -0 2.78962 PRESSURE: 2050100 -11598.1 74.2716 344.425 74.2716 -12231.1 228.419 341.369 233.471 -12528.4 GPRESSURE: 2050100 677.766 93.0587 347.672 -164.468 65.3412 119.954 286.717 173.736 -788.465 PRESSAVG: 2050100 610.463 33.186 5.75896 33.186 412.227 72.473 5.5896 77.7029 -995.986 GPRESSAVG: 2050100 610.75 41.9522 -6.83768 22.3224 421.329 71.6807 -0.476276 82.7999 -994.112 ENERGY: 2050100 6450.5250 12368.7348 4991.0110 258.3600 -113634.3356 1345.0057 0.6393 0.0000 35067.3173 -53152.7425 307.2380 -88220.0598 -52965.1751 308.3713 -12119.1963 -15.1193 457188.8586 8.9012 12.6555 SMD 2050200 -22.7782 -2.37975 -14.9642 0 0 -11.1005 PRESSURE: 2050200 -11341.8 -10.8895 -581.979 -10.8895 -12013.9 351.795 -578.717 368.689 -13026.5 GPRESSURE: 2050200 673.584 -161.922 -239.117 -300.3 416.738 100.088 -281.483 126.347 -1065.45 PRESSAVG: 2050200 583.298 43.1307 12.9357 43.1307 418.647 193.714 14.643 205.816 -1027.63 GPRESSAVG: 2050200 596.204 30.3737 18.3855 56.0154 408.768 194.724 7.46896 201.912 -1027.64 ENERGY: 2050200 6375.2851 12302.2555 5034.9323 244.9587 -113567.9002 1357.0139 1.0940 0.0000 35045.8187 -53206.5420 307.0497 -88252.3607 -53023.2369 308.6559 -12127.3882 8.2918 456690.4823 -8.5629 -7.5563 SMD 2050300 -22.6845 -2.55264 -14.557 0 0 -39.4672 PRESSURE: 2050300 -11348 300.685 -189.002 300.685 -12236 263.826 -183.917 277.831 -13091.7 GPRESSURE: 2050300 572.249 82.933 56.8458 225.035 183.136 70.9242 90.1675 -81.7378 -1245.38 PRESSAVG: 2050300 682.915 -71.8647 13.784 -71.8647 403.487 183.441 17.7067 199.218 -1053.61 GPRESSAVG: 2050300 664.036 -63.5448 8.28399 -75.6486 407.828 186.172 14.4366 198.694 -1056.38 ENERGY: 2050300 6382.7881 12299.1135 5032.5043 249.5484 -113608.9743 1132.9884 1.0763 0.0000 35293.6185 -53217.3368 309.2207 -88510.9553 -53035.7713 308.2953 -12225.2269 -163.3308 456389.4193 10.9320 5.1615 SMD 2050400 -22.7098 -2.30228 -14.4817 0 0 -44.7651 PRESSURE: 2050400 -11284.3 57.9884 -212.395 57.9884 -11283.7 86.6611 -204.24 103.035 -12578 GPRESSURE: 2050400 853.655 3.82761 -1.55722 88.2559 986.101 48.0376 -128.004 -10.0122 -744.571 PRESSAVG: 2050400 575.228 64.6949 -31.071 64.6949 466.813 112.073 -25.4247 130.807 -1073.24 GPRESSAVG: 2050400 587.596 73.0948 -21.8256 73.3757 469.25 113.182 -24.8764 140.108 -1067.6 ENERGY: 2050400 6394.0891 12287.6635 5004.5721 241.7179 -113675.9566 1491.3462 1.3857 0.0000 35044.7484 -53210.4337 307.0403 -88255.1821 -53024.4261 309.0188 -11715.3453 365.0614 456673.0541 -10.3998 -3.5861 SMD 2050500 -22.4009 -2.18525 -14.4755 0 0 -45.268 PRESSURE: 2050500 -11433.2 -216.84 -128.224 -216.84 -11555.4 342.695 -124.14 349.311 -12281.7 GPRESSURE: 2050500 906.361 -91.4792 -258.415 -161.549 672.196 210.689 -220.914 402.496 -516.963 PRESSAVG: 2050500 603.795 24.5924 115.434 24.5924 427.375 7.84887 120.884 18.576 -1021.5 GPRESSAVG: 2050500 605.348 21.511 106.18 22.8613 428.42 11.4586 116.507 20.759 -1025.16 ENERGY: 2050500 6365.0973 12315.4754 4976.0962 256.3324 -113666.3093 1359.6286 0.5779 0.0000 35289.1032 -53103.9983 309.1812 -88393.1015 -52913.6850 308.1395 -11756.7578 353.8648 456019.6514 3.2237 2.8681 SMD 2050600 -22.6513 -2.67315 -14.2783 0 0 -59.0376 PRESSURE: 2050600 -11795.5 13.2748 -27.2482 13.2748 -12169.5 347.075 -27.4141 359.486 -13213.6 GPRESSURE: 2050600 550.224 205.228 83.5559 60.9654 350.05 144.242 -120.226 183.067 -878.104 PRESSAVG: 2050600 550.995 45.9055 -1.87096 45.9055 380.178 169.521 0.643723 177.102 -991.163 GPRESSAVG: 2050600 544.09 37.397 0.566317 33.5282 373.753 165.134 6.11112 172.099 -984.885 ENERGY: 2050600 6470.3996 12458.2013 5020.4135 260.0667 -113397.9132 1165.8349 0.5851 0.0000 34855.0846 -53167.3275 305.3786 -88022.4122 -52987.5233 309.0889 -12392.8767 7.3904 456485.4422 -19.9966 -22.3473 SMD 2050700 -22.9506 -2.54015 -14.4457 0 0 -47.4719 PRESSURE: 2050700 -11882.4 436.637 -85.1893 436.637 -11892.6 -7.08287 -87.6238 1.09297 -13105.9 GPRESSURE: 2050700 126.89 604.494 71.6335 480.198 368.86 85.6066 -32.7288 -295.18 -920.314 PRESSAVG: 2050700 467.302 -20.2174 87.2567 -20.2174 554.884 134.593 84.478 148.151 -859.963 GPRESSAVG: 2050700 468.34 -19.8235 88.3024 -18.5652 547.359 128.411 90.7953 148.076 -857.329 ENERGY: 2050700 6404.2740 12322.7016 4989.3302 240.7349 -113261.7884 1043.9004 0.4969 0.0000 35029.2659 -53231.0845 306.9046 -88260.3504 -53044.0617 308.1119 -12293.6340 -141.5216 455928.8830 54.0743 52.7899 SMD 2050800 -22.9822 -2.34509 -14.669 0 0 -32.0299 PRESSURE: 2050800 -11338.2 -154.986 121.27 -154.986 -12101.9 351.671 114.525 359.145 -13258.8 GPRESSURE: 2050800 569.388 -101.401 135.853 9.88927 328.194 230.092 110.41 281.008 -1108.26 PRESSAVG: 2050800 512.048 12.4092 90.5085 12.4092 430.907 91.7619 86.3006 98.7831 -959.128 GPRESSAVG: 2050800 516.489 17.8117 92.6669 0.889998 435.509 107.34 81.3008 92.0965 -967.934 ENERGY: 2050800 6414.4502 12338.3305 4966.1740 258.1373 -113621.2454 1244.5779 0.5611 0.0000 35189.3294 -53209.6852 308.3070 -88399.0146 -53015.9037 308.6637 -12232.9766 -70.2264 455649.5624 -5.3908 -5.3119 SMD 2050900 -23.0193 -2.04249 -15.0056 0 0 -8.71232 PRESSURE: 2050900 -11766.5 -60.9848 151.269 -60.9848 -11732.3 214.754 134.096 232.8 -13076 GPRESSURE: 2050900 375.743 100.866 177.942 -95.294 642.009 107.933 83.5432 -45.2779 -1058.03 PRESSAVG: 2050900 548.472 97.2175 114.683 97.2175 448.114 126.988 100.547 137.417 -977.227 GPRESSAVG: 2050900 545.891 84.6905 109.266 105.478 454.03 119.703 94.6007 133.322 -976.995 ENERGY: 2050900 6478.3722 12162.4609 5048.8755 238.6366 -113608.2610 1239.9760 1.9593 0.0000 35123.7246 -53314.2559 307.7322 -88437.9805 -53129.0555 307.5538 -12191.5874 -13.4252 456849.9560 6.4531 7.6422 SMD 2051000 -22.9084 -2.00234 -14.9003 0 0 -16.0985 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2051000 -11827.5 12.7746 -123.824 12.7746 -11770.2 -108.643 -139.098 -91.5449 -13963.9 GPRESSURE: 2051000 86.9563 -123.633 -107.058 -112.548 271.825 45.7343 -5.93793 63.714 -2033.38 PRESSAVG: 2051000 465.41 41.2579 127.95 41.2579 517.813 -21.0308 111.856 -4.01748 -971.547 GPRESSAVG: 2051000 464.594 45.8698 131.338 44.9243 518.89 -18.3838 113.088 2.53449 -970.61 TIMING: 2051000 CPU: 47729.6, 0.0232229/step Wall: 47729.6, 0.0232229/step, 25.4742 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2051000 6363.2105 12337.3026 5020.3512 269.5145 -113387.4361 1104.8725 1.8619 0.0000 34828.1886 -53462.1343 305.1429 -88290.3229 -53276.3654 308.2654 -12520.5583 -558.1986 456872.4904 3.8917 4.2914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2051000 WRITING COORDINATES TO DCD FILE AT STEP 2051000 WRITING COORDINATES TO RESTART FILE AT STEP 2051000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2051000 FINISHED WRITING RESTART VELOCITIES SMD 2051100 -22.6538 -2.02062 -15.3341 0 -0 13.9715 PRESSURE: 2051100 -11840.8 424.237 110.388 424.237 -11823 28.4295 98.7296 40.8087 -13056.8 GPRESSURE: 2051100 645.163 376.644 -52.35 338.16 430.318 -105.041 225.649 105.092 -1309.26 PRESSAVG: 2051100 540.52 87.4682 57.3135 87.4682 511.44 72.0925 44.2096 86.2627 -1003.52 GPRESSAVG: 2051100 538.578 79.8087 54.466 94.2341 506.869 70.9025 52.8166 90.9809 -997.264 ENERGY: 2051100 6433.3201 12297.2656 5034.4332 250.5866 -113590.1208 1230.8712 1.6113 0.0000 34973.8840 -53368.1489 306.4194 -88342.0329 -53178.8659 307.1778 -12240.2355 -77.9271 455860.5878 16.1460 16.0608 SMD 2051200 -22.7079 -2.02497 -15.2278 0 -0 6.51455 PRESSURE: 2051200 -11987.2 428.874 47.3057 428.874 -12094.9 251.651 36.0752 258.968 -13493 GPRESSURE: 2051200 473.112 -14.9853 56.6088 162.853 116.976 32.8466 57.3347 -19.299 -1291.77 PRESSAVG: 2051200 588.628 101.206 34.3192 101.206 357.433 55.3264 24.1604 62.2068 -1022.19 GPRESSAVG: 2051200 600.637 112.002 41.8837 89.2101 360.67 52.5314 18.6263 64.6825 -1024.41 ENERGY: 2051200 6456.9758 12388.4741 5020.2380 252.7311 -113649.0139 1242.7412 0.7230 0.0000 34916.9127 -53370.2179 305.9203 -88287.1307 -53184.6796 307.1525 -12525.0241 -233.8929 455154.0877 -25.3775 -21.0358 SMD 2051300 -23.1738 -2.25595 -15.2196 0 -0 5.88131 PRESSURE: 2051300 -11620.7 181.064 366.51 181.064 -11615.3 -119.407 352.736 -112.523 -13144.4 GPRESSURE: 2051300 440.66 -46.4879 156.154 90.0916 575.295 117.671 234.396 62.0941 -1046.89 PRESSAVG: 2051300 647.641 173.734 15.4482 173.734 409.076 43.0404 0.546186 52.2697 -995.296 GPRESSAVG: 2051300 622.397 170.373 3.87147 183.185 415.057 48.1599 1.9108 36.4758 -985.49 ENERGY: 2051300 6416.8094 12252.2427 5034.4984 243.1626 -113703.9577 1188.4926 1.1873 0.0000 35188.6980 -53378.8667 308.3015 -88567.5647 -53192.2815 308.3789 -12126.8033 -10.3119 455547.7346 20.4739 17.3214 SMD 2051400 -23.7564 -2.5166 -15.2911 0 -0 10.7779 PRESSURE: 2051400 -12097.5 365.269 -12.024 365.269 -11782.9 -109.21 -19.2128 -106.701 -13404.4 GPRESSURE: 2051400 447.038 202.202 41.2842 108.638 666.803 23.1945 -111.034 17.2709 -1143.09 PRESSAVG: 2051400 600.298 110.88 7.40356 110.88 436.86 -2.20568 -1.01982 4.61983 -1032.24 GPRESSAVG: 2051400 605.298 109.207 11.0821 107.311 443.748 -6.16926 -1.76919 8.07376 -1037.32 ENERGY: 2051400 6380.0446 12377.3312 4968.1094 234.1759 -113700.6259 1235.3420 0.2884 0.0000 35127.8117 -53377.5227 307.7680 -88505.3344 -53194.1512 308.8696 -12428.2793 -9.7492 455204.8699 1.6386 3.9102 SMD 2051500 -23.5854 -3.00869 -15.5604 0 -0 29.4179 PRESSURE: 2051500 -11780.1 275.961 -151.782 275.961 -12268.8 286.724 -171.69 293.711 -13366.3 GPRESSURE: 2051500 499.278 260.272 -128.043 111.359 -108.383 308.816 -124.61 391.134 -1018.77 PRESSAVG: 2051500 500.508 93.8727 69.5516 93.8727 507.726 64.3144 59.2983 68.8502 -938.253 GPRESSAVG: 2051500 513.334 101.293 76.2183 90.4448 491.115 61.5988 58.5846 73.5869 -940.624 ENERGY: 2051500 6404.0096 12275.3244 5000.8738 221.7585 -113478.9546 1104.9996 1.1121 0.0000 35088.6439 -53382.2329 307.4249 -88470.8768 -53200.3722 308.4210 -12471.7168 -209.2914 455533.4789 23.3268 21.2749 SMD 2051600 -23.2838 -3.12588 -16.0981 0 -0 66.7101 PRESSURE: 2051600 -11776.8 -121.9 -208.397 -121.9 -11970.1 -48.5083 -218.451 -32.9056 -12979 GPRESSURE: 2051600 571.447 -41.0827 -72.4752 -69.1246 400.688 -218.085 -38.9241 -32.1419 -850.254 PRESSAVG: 2051600 592.225 69.4916 -12.916 69.4916 288.926 53.4073 -28.5927 62.0825 -834.336 GPRESSAVG: 2051600 587.689 60.5379 -15.8399 74.7594 286.923 48.5737 -19.6117 67.9125 -837.837 ENERGY: 2051600 6414.1821 12205.1020 5008.6844 247.4388 -113571.4090 1222.6210 0.7898 0.0000 35136.9140 -53335.6769 307.8478 -88472.5910 -53148.2506 308.0770 -12241.9524 40.6267 455067.7346 15.6047 12.2581 SMD 2051700 -23.2378 -3.32487 -16.157 0 -0 70.7308 PRESSURE: 2051700 -11797.6 -384.66 56.2905 -384.66 -11974.7 426.957 45.1273 434.204 -13091.6 GPRESSURE: 2051700 722.307 -146.64 225.888 -242.964 549.49 105.872 136.009 238.883 -699.235 PRESSAVG: 2051700 553.563 24.4468 38.0192 24.4468 303.262 15.6283 26.8183 27.9599 -946.867 GPRESSAVG: 2051700 549.589 34.1984 48.5759 17.1539 313.097 21.5534 17.6635 28.5385 -945.032 ENERGY: 2051700 6445.0003 12315.1206 5033.4657 244.3104 -113485.8170 1110.4717 0.8748 0.0000 34996.9588 -53339.6145 306.6216 -88336.5733 -53153.4088 308.1632 -12287.9876 190.8542 455127.1462 -30.0139 -27.4485 SMD 2051800 -23.1327 -2.97721 -15.9364 0 -0 55.3351 PRESSURE: 2051800 -12168.5 -108.724 -85.5726 -108.724 -11901.1 363.135 -106.96 378.91 -13305.5 GPRESSURE: 2051800 354.812 17.4662 -83.3458 73.3329 141.311 97.9303 119.212 337.53 -1100.17 PRESSAVG: 2051800 616.314 -17.1999 38.1957 -17.1999 346.146 93.1327 21.9513 104.69 -979.41 GPRESSAVG: 2051800 615.442 -23.1812 26.4156 -4.42747 335.879 91.9887 34.7052 92.3538 -976.405 ENERGY: 2051800 6423.5851 12274.2357 5035.8093 248.2381 -113412.7112 1114.3781 1.7240 0.0000 35056.5465 -53258.1944 307.1437 -88314.7409 -53080.3512 308.8845 -12458.3703 -201.3501 456141.3797 -5.6500 -8.3616 SMD 2051900 -23.2065 -2.52985 -15.8545 0 -0 49.5728 PRESSURE: 2051900 -11504.2 212.665 -238.886 212.665 -11651.1 88.4422 -245.132 106.206 -12727.1 GPRESSURE: 2051900 1019.62 148.708 76.0814 64.6791 561.801 35.9715 -177.505 112.513 -561.067 PRESSAVG: 2051900 507.652 8.89625 -45.4746 8.89625 495.445 67.0877 -58.602 82.7224 -1020.92 GPRESSAVG: 2051900 520.181 17.0419 -42.9992 8.38124 499.448 59.0338 -62.5322 104.994 -1023.45 ENERGY: 2051900 6381.4777 12244.6128 5037.5329 240.5632 -113642.6166 1370.1665 1.2679 0.0000 35110.5547 -53256.4410 307.6168 -88366.9956 -53069.8377 308.2388 -11960.7780 340.1188 455247.5738 -5.9414 -1.2750 SMD 2052000 -23.1875 -2.46746 -15.8048 0 -0 46.0531 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2052000 -12270.4 -103.267 54.2968 -103.267 -11767.3 -14.0482 61.4707 15.406 -12907 GPRESSURE: 2052000 455.891 -259.683 189.976 -55.4147 587.658 -58.1533 179.345 57.4063 -893.826 PRESSAVG: 2052000 630.345 -62.5709 95.9738 -62.5709 507.717 52.3408 98.42 74.3716 -1099.35 GPRESSAVG: 2052000 635.289 -76.3408 95.5637 -65.5157 502.429 67.7891 91.5284 60.798 -1102.06 TIMING: 2052000 CPU: 47752.8, 0.0231816/step Wall: 47752.8, 0.0231816/step, 25.4225 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2052000 6492.7921 12278.9116 5069.7703 244.3243 -113562.2416 1054.1729 1.8520 0.0000 35113.8535 -53306.5648 307.6457 -88420.4183 -53121.8594 307.8075 -12314.8799 49.9074 456226.2055 12.9040 11.8853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2052000 WRITING COORDINATES TO DCD FILE AT STEP 2052000 WRITING COORDINATES TO RESTART FILE AT STEP 2052000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2052000 FINISHED WRITING RESTART VELOCITIES SMD 2052100 -23.258 -2.41 -15.6929 0 -0 38.2088 PRESSURE: 2052100 -11411.7 -308.505 -343.866 -308.505 -11791.2 -74.5841 -353.85 -45.6596 -13611.1 GPRESSURE: 2052100 959.581 -168.784 15.7358 -31.2082 490.074 -79.315 69.4125 20.5021 -1381.78 PRESSAVG: 2052100 707.41 -61.2912 34.1607 -61.2912 438.6 70.2549 33.1349 99.105 -1110.98 GPRESSAVG: 2052100 689.894 -49.9902 41.8844 -58.4722 446.227 67.4904 39.5416 102.807 -1109.22 ENERGY: 2052100 6358.6572 12241.7767 5083.4427 254.4312 -113655.1971 1271.3930 2.0970 0.0000 35173.9968 -53269.4024 308.1727 -88443.3992 -53082.0004 308.4744 -12271.3204 22.6245 455418.0418 11.6782 8.9671 SMD 2052200 -23.7061 -2.56206 -15.4743 0 -0 22.9505 PRESSURE: 2052200 -11656 -59.6136 -0.842861 -59.6136 -11800 273.991 -10.8249 290.477 -13245.1 GPRESSURE: 2052200 679.059 -90.9989 150.339 51.0294 296.525 268.531 67.7783 249.319 -1358.5 PRESSAVG: 2052200 715.496 36.8199 35.951 36.8199 474.477 161.437 23.1767 184.243 -1212.56 GPRESSAVG: 2052200 713.511 32.062 34.9072 36.6051 469.006 165.118 16.154 178.67 -1214.14 ENERGY: 2052200 6434.4982 12326.9614 5049.5478 257.4674 -113341.2263 1100.9693 1.0338 0.0000 34980.1308 -53190.6177 306.4742 -88170.7484 -53008.1246 307.8846 -12233.7025 -127.6395 456486.9796 -7.5295 -10.5417 LDB: ============= START OF LOAD BALANCING ============== 47801.8 LDB: ============== END OF LOAD BALANCING =============== 47801.8 SMD 2052300 -23.4937 -2.5141 -15.4143 0 -0 18.712 PRESSURE: 2052300 -11363.6 -253.265 362.007 -253.265 -11573.7 308.922 351.381 318.877 -13034.9 GPRESSURE: 2052300 582.665 -75.6896 282.438 -84.2687 400.059 370.609 258.79 161.615 -1117.46 PRESSAVG: 2052300 747.786 33.835 -37.2829 33.835 367.36 102.765 -47.0516 115.495 -1164 GPRESSAVG: 2052300 747.608 33.3488 -47.9411 24.7761 367.963 99.5906 -39.0568 127.08 -1166.28 ENERGY: 2052300 6361.4898 12261.9257 5055.5326 249.1994 -113251.4996 1087.6209 1.9065 0.0000 34904.9653 -53328.8595 305.8156 -88233.8247 -53145.3723 307.5355 -11990.7485 -44.9110 456627.0825 -16.2837 -16.9024 LDB: ============= START OF LOAD BALANCING ============== 47804.1 LDB: TIME 47804.1 LOAD: AVG 1.5428 MAX 1.58852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25911 LDB: TIME 47804.2 LOAD: AVG 1.5428 MAX 1.58852 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25911 LDB: ============== END OF LOAD BALANCING =============== 47804.2 SMD 2052400 -23.2219 -2.23949 -15.4449 0 -0 20.7705 PRESSURE: 2052400 -11512.4 88.1608 -5.14839 88.1608 -11948.1 306.849 -12.0239 314.22 -13562.7 GPRESSURE: 2052400 515.444 34.2682 58.6484 98.9411 340.615 234.32 276.222 263.266 -1342.71 PRESSAVG: 2052400 611.463 -30.7763 7.88613 -30.7763 429.547 194.061 -1.9542 201.45 -1090.06 GPRESSAVG: 2052400 619.961 -23.9771 16.5902 -27.5672 436.073 197.443 -8.81735 183.52 -1090.02 ENERGY: 2052400 6402.7938 12117.0304 5070.9178 241.4502 -113650.8673 1311.9827 1.6506 0.0000 35214.0108 -53291.0311 308.5233 -88505.0418 -53106.3990 307.4757 -12341.0941 -162.2166 456037.4348 -16.3504 -11.3291 SMD 2052500 -23.0926 -1.68008 -15.4542 0 -0 21.3447 PRESSURE: 2052500 -11195.4 -14.5703 -179.723 -14.5703 -11822.8 -103.983 -178.793 -94.6416 -13220.7 GPRESSURE: 2052500 717.097 -146.302 -45.1574 -73.3291 504.685 -138.514 132.018 -37.4296 -1051.26 PRESSAVG: 2052500 660.249 -72.9183 22.145 -72.9183 451.878 -54.5758 18.806 -49.3045 -1135.9 GPRESSAVG: 2052500 662.79 -81.8239 21.7484 -70.6174 453.806 -63.6192 20.3813 -44.7199 -1126.18 ENERGY: 2052500 6376.4241 12219.3400 5036.9468 243.9800 -113756.9219 1502.9637 1.9726 0.0000 35075.3565 -53299.9382 307.3085 -88375.2948 -53118.1026 307.9912 -12079.6155 56.8410 455456.9863 -7.9249 -3.1952 SMD 2052600 -23.3632 -1.4841 -15.3633 0 -0 14.9563 PRESSURE: 2052600 -11496 -14.5416 63.9655 -14.5416 -11714.2 -59.7335 53.4172 -59.2308 -13481.9 GPRESSURE: 2052600 655.214 3.62485 71.3958 85.9701 335.004 109.511 234.243 -143.662 -1050.88 PRESSAVG: 2052600 707.758 -67.7399 85.3025 -67.7399 338.746 23.6021 79.5911 28.9349 -967.759 GPRESSAVG: 2052600 704.959 -65.5736 73.8582 -75.1618 337.507 28.5211 92.0734 23.0349 -968.746 ENERGY: 2052600 6321.6355 12186.6260 4999.8250 248.2755 -113573.8549 1281.3400 1.3720 0.0000 35312.4194 -53222.3614 309.3855 -88534.7808 -53041.3716 308.7174 -12230.6775 -20.2215 455453.9285 26.2483 24.5732 SMD 2052700 -23.3381 -1.81665 -15.5581 0 -0 28.4257 PRESSURE: 2052700 -12019.1 -286.07 -211.979 -286.07 -12673.8 38.9776 -216.594 43.7993 -13715.5 GPRESSURE: 2052700 359.526 35.4356 -15.4164 -142.72 153.633 297.737 -116.856 167.312 -1246.58 PRESSAVG: 2052700 593.865 3.94725 -127.33 3.94725 491.577 -7.45579 -135.697 -5.01458 -1131.89 GPRESSAVG: 2052700 594.422 7.76864 -116.679 19.0947 491.621 -18.9957 -149.294 0.158098 -1129.63 ENERGY: 2052700 6408.6744 12288.9279 5056.1230 228.4243 -112906.4594 796.5085 1.1899 0.0000 34856.2304 -53270.3810 305.3886 -88126.6114 -53089.2391 307.5506 -12802.7841 -244.4746 456137.4212 -15.4820 -14.5288 SMD 2052800 -23.5246 -1.99618 -15.4773 0 -0 22.7425 PRESSURE: 2052800 -12843.7 18.059 -55.9693 18.059 -12404.4 36.6582 -62.1112 32.4169 -13513.1 GPRESSURE: 2052800 234.857 74.7345 230.972 77.6814 223.262 79.8655 42.9629 172.816 -994.757 PRESSAVG: 2052800 674.869 6.45171 -78.015 6.45171 450.7 46.4325 -83.8899 45.7747 -1136.4 GPRESSAVG: 2052800 671.107 2.32044 -80.0763 -5.03129 447.952 55.8155 -82.0727 56.2865 -1145.08 ENERGY: 2052800 6313.1503 12329.2451 5014.1555 253.4269 -113456.8184 1101.6372 1.0663 0.0000 35241.7515 -53202.3857 308.7663 -88444.1372 -53014.4137 308.3187 -12920.4013 -178.8792 455355.7865 -3.6106 -8.6722 SMD 2052900 -24.0224 -2.34841 -15.2127 0 -0 4.28472 PRESSURE: 2052900 -12145 -403.511 -54.176 -403.511 -11739.1 -339.423 -57.0008 -344.123 -13414.8 GPRESSURE: 2052900 596.101 -173.383 -107.848 -273.901 393.133 -342.065 -28.6601 -161.274 -1154.3 PRESSAVG: 2052900 559.263 5.30895 25.3819 5.30895 581.734 31.9593 21.1774 28.4207 -1143.93 GPRESSAVG: 2052900 560.783 3.35247 17.0781 8.35029 570.644 31.8701 25.8875 18.1716 -1150.95 ENERGY: 2052900 6332.1927 12402.6797 5056.3373 248.3292 -113710.7223 1387.9016 1.2821 0.0000 35078.4694 -53203.5303 307.3357 -88281.9997 -53023.9672 309.0263 -12432.9459 -55.0231 456237.8708 -0.9769 -6.5066 SMD 2053000 -23.953 -2.70648 -14.6914 0 0 -32.0001 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2053000 -11555.5 333.168 -89.4281 333.168 -11492.8 -222.024 -89.9147 -218.442 -12910.8 GPRESSURE: 2053000 777.093 192.32 20.761 328.018 493.086 -205.5 -369.903 -36.8593 -791.338 PRESSAVG: 2053000 507.056 100.819 61.5259 100.819 458.797 -135.055 53.1206 -135.724 -863.742 GPRESSAVG: 2053000 506.639 99.5976 65.2503 97.3332 452.317 -125.301 52.0554 -141.581 -864.208 TIMING: 2053000 CPU: 47776, 0.0232586/step Wall: 47776, 0.0232586/step, 25.5005 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2053000 6240.2449 12432.0368 5043.5179 234.6664 -113609.7680 1235.1907 0.4303 0.0000 35084.8938 -53338.7873 307.3920 -88423.6810 -53152.8156 308.6144 -11986.3570 159.6135 456700.3044 34.0370 31.5829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2053000 WRITING COORDINATES TO DCD FILE AT STEP 2053000 WRITING COORDINATES TO RESTART FILE AT STEP 2053000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2053000 FINISHED WRITING RESTART VELOCITIES SMD 2053100 -23.8419 -2.91505 -15.0569 0 0 -6.67647 PRESSURE: 2053100 -11798.1 465.237 -152.669 465.237 -10688.8 -18.8522 -151.515 -13.7119 -13299.3 GPRESSURE: 2053100 330.127 354.691 -21.0997 212.5 992.416 10.0975 -9.55341 -121.764 -1596.37 PRESSAVG: 2053100 532.916 47.5818 79.6029 47.5818 561.367 -24.5498 84.4812 -18.1411 -1210.8 GPRESSAVG: 2053100 534.096 44.4527 82.6605 55.2006 569.509 -30.2585 78.4284 -0.238521 -1203.81 ENERGY: 2053100 6284.0296 12230.1306 5070.9927 252.0647 -113552.5019 1306.9392 0.7256 0.0000 35162.0343 -53245.5853 308.0679 -88407.6195 -53061.0336 307.1482 -11928.7315 -91.2753 457299.1449 -38.8403 -33.4029 SMD 2053200 -23.8035 -3.08663 -14.9861 0 0 -11.667 PRESSURE: 2053200 -11260.8 135.155 -46.2207 135.155 -11291.1 77.8631 -47.9602 80.8603 -13260.3 GPRESSURE: 2053200 1019.96 188.868 54.8803 274.371 495.919 52.126 22.1001 -79.644 -1218.22 PRESSAVG: 2053200 651.539 25.453 21.2624 25.453 536.391 19.7045 18.301 23.6908 -1147.71 GPRESSAVG: 2053200 648.981 31.8417 23.9739 21.0493 546.124 19.6594 22.4913 26.8017 -1145.52 ENERGY: 2053200 6321.5462 12295.4120 5083.7334 226.4767 -113688.3880 1408.4817 0.5985 0.0000 35126.0875 -53226.0520 307.7529 -88352.1395 -53041.7435 308.1363 -11937.3813 99.2200 456694.4447 13.4070 16.5276 SMD 2053300 -23.7453 -3.19364 -14.9991 0 0 -10.8336 PRESSURE: 2053300 -12177.2 231.128 84.3863 231.128 -11801.9 336.1 87.4318 336.05 -14091.7 GPRESSURE: 2053300 114.446 133.135 168.011 106.035 231.309 238.058 11.862 288.082 -1785 PRESSAVG: 2053300 724.656 78.332 82.1593 78.332 559.883 -39.0049 83.554 -34.7518 -1313.82 GPRESSAVG: 2053300 719.94 80.272 75.0809 74.2645 562.145 -39.3685 78.9335 -39.7531 -1304.33 ENERGY: 2053300 6347.3143 12419.8146 5044.6229 261.6086 -113101.6864 918.9484 0.9295 0.0000 34900.5701 -53207.8780 305.7771 -88108.4481 -53028.3755 307.9827 -12690.2324 -479.7483 457101.9865 -9.7593 -7.4160 SMD 2053400 -23.5266 -3.15182 -14.6341 0 0 -36.2629 PRESSURE: 2053400 -11823 5.23394 310.337 5.23394 -11457.6 -334.17 312.759 -340.799 -13353.2 GPRESSURE: 2053400 427.504 -20.3658 171.971 66.8563 618.493 -355.931 232.788 -286.527 -1170.54 PRESSAVG: 2053400 660.97 79.5213 118.378 79.5213 532.485 -15.8172 115.517 -17.9463 -1225.87 GPRESSAVG: 2053400 661.858 89.1399 119.818 90.011 528.837 -25.3058 128.751 -11.6575 -1235.26 ENERGY: 2053400 6352.7977 12260.8770 5071.9170 244.3056 -113622.9111 1360.2592 1.3486 0.0000 35110.2260 -53221.1800 307.6140 -88331.4060 -53034.5991 308.3233 -12211.2585 -41.5131 455904.2706 -10.8056 -14.8566 SMD 2053500 -23.6832 -2.95866 -14.5863 0 0 -39.6544 PRESSURE: 2053500 -11557.7 -145.547 364.533 -145.547 -12047.3 172.463 362.809 173.944 -13536.3 GPRESSURE: 2053500 1070.02 -165.461 380.865 -128.659 599.403 20.8716 283.408 -114.702 -1142.36 PRESSAVG: 2053500 673.269 40.1302 79.121 40.1302 508.606 54.201 83.7741 49.6605 -1264.96 GPRESSAVG: 2053500 679.622 34.6235 86.1176 25.0321 504.428 67.9853 85.358 39.5836 -1266.59 ENERGY: 2053500 6268.1872 12366.9406 5014.2652 244.0028 -114010.1137 1561.7299 0.7180 0.0000 35283.1102 -53271.1596 309.1287 -88554.2698 -53084.0433 308.8380 -12380.4356 175.6871 456368.4800 -27.6954 -27.5121 SMD 2053600 -23.5342 -3.12999 -14.5738 0 0 -40.5889 PRESSURE: 2053600 -11265.5 138.939 -19.873 138.939 -11717.8 -104.211 -25.6328 -102.616 -14152.7 GPRESSURE: 2053600 1132.79 205.212 84.957 39.3293 559.934 -124.849 86.8554 -190.847 -1533.64 PRESSAVG: 2053600 863.734 0.248865 41.2392 0.248865 498.133 7.93801 37.2879 12.6324 -1307.24 GPRESSAVG: 2053600 859.932 -1.19696 44.6421 10.3057 493.783 5.58518 33.2035 7.26026 -1299.45 ENERGY: 2053600 6372.1546 12276.8055 5000.9798 241.8632 -113688.9368 1264.6691 0.2596 0.0000 35360.7820 -53171.4230 309.8092 -88532.2050 -52990.5707 309.4246 -12378.6347 53.0305 457243.1299 18.2081 18.0894 SMD 2053700 -23.6578 -2.81951 -14.9922 0 0 -11.5924 PRESSURE: 2053700 -11617.6 38.7099 -407.202 38.7099 -11000.1 232.745 -414.13 238.095 -13222.4 GPRESSURE: 2053700 751.129 30.1003 44.5401 -16.1265 888.439 16.8221 -45.1851 21.2197 -1091.74 PRESSAVG: 2053700 645.536 62.9337 115.374 62.9337 587.315 78.2729 108.907 78.8904 -1312.87 GPRESSAVG: 2053700 641.046 58.3165 105.285 63.9033 595.414 69.8501 101.387 81.4898 -1323.71 ENERGY: 2053700 6263.0674 12240.0784 5093.7490 245.1711 -113615.2932 1382.2975 0.5337 0.0000 35289.7829 -53100.6131 309.1871 -88390.3960 -52918.3626 308.9642 -11946.7095 182.6103 456546.1804 -26.6747 -29.0831 SMD 2053800 -23.7262 -2.46758 -14.9541 0 0 -14.3044 PRESSURE: 2053800 -11245 96.5159 -93.0444 96.5159 -11454.7 77.7246 -99.9137 74.2368 -13430.6 GPRESSURE: 2053800 725.321 95.8529 16.6078 56.3854 560.449 70.8788 26.8086 121.02 -1194.98 PRESSAVG: 2053800 717.583 56.9498 -75.6984 56.9498 636.313 -2.81332 -84.3348 -4.99216 -1338.49 GPRESSAVG: 2053800 723.487 49.7804 -74.685 61.6151 629.853 5.5223 -81.8307 -6.50693 -1337.93 ENERGY: 2053800 6291.5379 12365.6892 5063.6177 252.9522 -113493.5173 1243.4515 0.1629 0.0000 35120.3355 -53155.7704 307.7025 -88276.1059 -52965.7790 308.2936 -12043.4124 30.2635 456613.9156 5.1337 5.1379 SMD 2053900 -23.7622 -2.27054 -15.1123 0 0 -3.38428 PRESSURE: 2053900 -11819.5 26.4294 154.967 26.4294 -11564.8 19.9923 145.404 13.0962 -13579.3 GPRESSURE: 2053900 374.258 180.586 39.7155 -23.8036 610.574 87.5246 46.3242 -32.8758 -1320.33 PRESSAVG: 2053900 684.492 -45.2529 49.797 -45.2529 656.791 -73.749 39.7512 -79.2965 -1282.06 GPRESSAVG: 2053900 686.98 -40.2112 46.9973 -49.1018 665.308 -70.5 42.892 -81.3746 -1272.14 ENERGY: 2053900 6359.8567 12270.1086 5042.6534 247.3539 -113750.9965 1487.1950 1.7937 0.0000 35195.0714 -53146.9637 308.3573 -88342.0351 -52964.1594 308.6181 -12321.2078 -111.8316 456873.1191 19.7399 26.7173 SMD 2054000 -23.3166 -2.18499 -15.1561 0 0 -0.41021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2054000 -11588.7 -9.7661 259.201 -9.7661 -11592.8 211.356 259.757 209.5 -13616.1 GPRESSURE: 2054000 589.639 -38.47 65.5518 -50.6959 587.457 96.6111 62.4751 -25.2303 -1489.36 PRESSAVG: 2054000 645.748 -65.044 169.073 -65.044 603.507 12.8629 164.853 8.90589 -1268.14 GPRESSAVG: 2054000 644.858 -56.281 164.605 -68.0341 600.656 8.59337 158.213 5.54493 -1271.1 TIMING: 2054000 CPU: 47799.4, 0.0233478/step Wall: 47799.4, 0.0233478/step, 25.5918 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2054000 6330.0466 12290.0951 5065.3097 264.4717 -113517.4811 1291.7907 0.3904 0.0000 35165.2922 -53110.0846 308.0964 -88275.3769 -52925.7296 308.8926 -12265.8554 -104.0881 457159.8561 -6.2941 -8.5289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2054000 WRITING COORDINATES TO DCD FILE AT STEP 2054000 WRITING COORDINATES TO RESTART FILE AT STEP 2054000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2054000 FINISHED WRITING RESTART VELOCITIES SMD 2054100 -23.0058 -2.38183 -15.2961 0 -0 9.24483 PRESSURE: 2054100 -11658.2 345.396 281.506 345.396 -11800.9 226.534 283.656 229.017 -13248.2 GPRESSURE: 2054100 960.966 102.482 250.33 28.3258 603.19 235.787 286.05 329.762 -1153.93 PRESSAVG: 2054100 607.597 -16.4668 130.494 -16.4668 535.54 -12.6734 136.695 -16.6806 -1140.21 GPRESSAVG: 2054100 613.586 -16.4781 146.491 -17.7102 531.709 -9.60413 145.656 -12.1524 -1144.07 ENERGY: 2054100 6391.2616 12270.8981 5033.6381 236.1919 -113909.1864 1548.5082 1.1386 0.0000 35319.5219 -53108.0281 309.4477 -88427.5500 -52928.3676 308.8695 -12235.7546 136.7419 456510.8942 0.9743 0.4099 SMD 2054200 -23.0901 -2.37172 -15.2382 0 -0 5.15775 PRESSURE: 2054200 -11789.7 -171.847 41.5288 -171.847 -11949.7 213.016 44.9538 215.736 -13768.9 GPRESSURE: 2054200 564.138 -230.22 -15.5579 -187.795 351.634 220.577 -25.3399 279.417 -1506 PRESSAVG: 2054200 639.614 -48.1893 183.47 -48.1893 531.278 100.713 182.899 104.925 -1134.65 GPRESSAVG: 2054200 636.216 -65.2751 176.955 -50.7827 538.62 98.2726 173.522 102.383 -1136.87 ENERGY: 2054200 6344.7420 12321.8958 5043.6029 246.3434 -113367.5695 1216.0685 1.7636 0.0000 35084.1057 -53109.0475 307.3851 -88193.1532 -52930.2528 308.5920 -12502.7312 -196.7441 457819.6230 12.0792 12.6552 SMD 2054300 -23.6762 -2.11785 -15.1763 0 -0 0.784727 PRESSURE: 2054300 -11698.8 -4.59246 31.9001 -4.59246 -11326 484.078 29.38 486.086 -13234.1 GPRESSURE: 2054300 639.938 -46.1589 -40.7111 76.9525 856.639 432.042 14.8323 285.249 -1123.79 PRESSAVG: 2054300 529.136 -48.0968 106.523 -48.0968 617.511 87.283 107.836 85.7169 -1195.36 GPRESSAVG: 2054300 520.163 -34.3796 103.401 -42.0771 610.974 74.5502 106.549 89.3089 -1195.69 ENERGY: 2054300 6338.7122 12184.3598 5072.5846 263.6064 -113296.8708 1235.5202 0.7430 0.0000 35111.2965 -53090.0483 307.6233 -88201.3447 -52904.0463 308.4309 -12086.2978 124.2617 457017.4546 -16.2373 -21.5171 SMD 2054400 -23.6742 -2.12354 -15.1051 0 0 -4.22948 PRESSURE: 2054400 -11312 -152.2 53.0488 -152.2 -11236 417.255 62.6936 420.957 -13652.6 GPRESSURE: 2054400 1017.39 -274.486 -90.8608 -237.055 817.848 516.234 -19.4334 200.632 -1529.54 PRESSAVG: 2054400 736.982 -76.3497 36.3099 -76.3497 501.793 165.899 41.3723 168.924 -1191.54 GPRESSAVG: 2054400 734.888 -76.094 40.0949 -92.2754 499.228 169.023 39.0338 175.535 -1188.76 ENERGY: 2054400 6364.9662 12241.3546 5033.1632 259.5019 -113704.7062 1461.9513 1.1311 0.0000 35257.3411 -53085.2969 308.9029 -88342.6380 -52901.9425 308.5211 -12066.8572 101.8993 456582.5119 15.7466 15.1182 SMD 2054500 -23.1428 -2.35403 -15.2537 0 -0 6.02712 PRESSURE: 2054500 -11728.3 390.255 100.4 390.255 -11629.1 131.79 109.567 132.444 -13075.6 GPRESSURE: 2054500 451.286 77.5097 98.9055 265.007 262.133 91.5177 106.215 150.012 -1256.44 PRESSAVG: 2054500 693.955 35.0225 -34.84 35.0225 467.899 187.159 -27.2099 192.15 -1244.79 GPRESSAVG: 2054500 697.211 28.5232 -35.1877 40.1107 471.531 188.321 -15.7385 190.722 -1244.57 ENERGY: 2054500 6378.2939 12360.4440 5042.7259 242.9643 -113385.3668 1237.7124 0.7110 0.0000 35145.6210 -52976.8942 307.9241 -88122.5152 -52793.9209 308.9792 -12144.3372 -181.0081 455868.3320 -27.6467 -25.2750 SMD 2054600 -23.0592 -2.55726 -15.2783 0 -0 7.66596 PRESSURE: 2054600 -11185.5 31.788 253.164 31.788 -11100.3 34.6969 263.234 37.8979 -12739.2 GPRESSURE: 2054600 963.065 -59.4101 167.201 39.9987 683.911 -131.906 301.301 -156.313 -652.953 PRESSAVG: 2054600 680.98 -16.599 37.822 -16.599 495.391 115.804 49.8177 116.654 -1194.93 GPRESSAVG: 2054600 688 -11.3417 44.6703 -15.835 499.156 128.307 37.4582 111.478 -1195.58 ENERGY: 2054600 6314.2837 12284.1548 5024.1490 260.9022 -113430.4257 1263.5010 0.3203 0.0000 35344.6624 -52938.4523 309.6680 -88283.1147 -52749.5677 308.5117 -11674.9968 331.3411 455552.4755 -6.1873 -2.8079 SMD 2054700 -22.8928 -2.59101 -15.0291 0 0 -9.72291 PRESSURE: 2054700 -11718.5 -60.401 -133.825 -60.401 -11244.8 273.818 -117.483 275.035 -13302.6 GPRESSURE: 2054700 664.196 41.3506 49.5516 -26.3205 748.264 201.816 82.175 67.106 -1157.95 PRESSAVG: 2054700 613.73 -21.7134 112.46 -21.7134 499.27 133.763 122.205 134.795 -1091.12 GPRESSAVG: 2054700 618.298 -17.4604 100.683 -10.1084 490.918 121.218 124.214 129.1 -1089.97 ENERGY: 2054700 6349.2855 12225.1259 5062.9936 231.7716 -113191.4468 1173.1935 0.9645 0.0000 35083.8976 -53064.2147 307.3833 -88148.1122 -52883.4803 309.4048 -12088.6554 84.8366 456155.0902 7.2930 6.4154 SMD 2054800 -22.9312 -2.1505 -14.9846 0 0 -12.8796 PRESSURE: 2054800 -12244.4 55.2698 -23.7104 55.2698 -11954.6 52.9101 -21.278 57.2048 -13437.4 GPRESSURE: 2054800 556.294 -26.446 -83.0912 105.528 384.692 13.839 -25.1995 -8.59464 -1247.82 PRESSAVG: 2054800 639.09 34.6528 -51.9761 34.6528 565.751 -13.593 -39.0052 -11.8466 -1223.75 GPRESSAVG: 2054800 640.404 30.0851 -62.0477 45.6004 576.291 -8.374 -30.8489 -1.29059 -1223.72 ENERGY: 2054800 6410.0326 12320.4017 5047.7899 250.6903 -113360.4371 1142.8029 0.1760 0.0000 35159.5609 -53028.9827 308.0462 -88188.5436 -52843.8852 308.4547 -12545.4533 -102.2775 456277.1933 -6.3022 -2.3420 SMD 2054900 -23.1948 -2.14285 -15.2623 0 -0 6.34068 PRESSURE: 2054900 -11614.8 3.69495 303.177 3.69495 -11763.4 278.252 308.951 265.407 -14008.4 GPRESSURE: 2054900 770.872 123.883 164.33 59.3129 267.503 166.555 184.819 25.2533 -1853.06 PRESSAVG: 2054900 747.8 -22.3637 131.836 -22.3637 528.533 80.5305 132.705 77.1482 -1190.29 GPRESSAVG: 2054900 739.033 -21.6933 140.547 -34.0598 519.062 83.3729 127.867 77.4632 -1189.93 ENERGY: 2054900 6408.4285 12339.4724 5059.4705 258.8885 -113301.3741 1144.0523 1.0471 0.0000 35068.4491 -53021.5656 307.2479 -88090.0147 -52843.7573 308.7726 -12462.1894 -271.5607 455896.0038 28.6815 22.7221 SMD 2055000 -23.4364 -2.27301 -15.2141 0 -0 2.92587 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2055000 -12347.1 -61.0019 -49.2192 -61.0019 -11409 224.172 -62.346 221.667 -13728.5 GPRESSURE: 2055000 390.392 221.59 -68.7977 96.2458 563.087 206.592 69.8116 -69.5248 -1208.14 PRESSAVG: 2055000 731.439 128.921 55.9657 128.921 538.408 187.346 48.9948 180.429 -1259.85 GPRESSAVG: 2055000 727.927 121.816 55.0603 115.336 538.496 186.697 50.4804 177.466 -1264.01 TIMING: 2055000 CPU: 47822.7, 0.0233645/step Wall: 47822.7, 0.0233645/step, 25.6036 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2055000 6363.8818 12228.0236 4997.8356 252.5108 -113487.7332 1306.3837 2.0347 0.0000 35260.6413 -53076.4218 308.9318 -88337.0631 -52894.7767 309.6572 -12494.8897 -84.8857 455514.4790 3.3334 0.8035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2055000 WRITING COORDINATES TO DCD FILE AT STEP 2055000 WRITING COORDINATES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART VELOCITIES SMD 2055100 -23.4141 -2.55422 -14.9387 0 0 -16.2783 PRESSURE: 2055100 -11975.6 -40.2444 206.837 -40.2444 -11736.9 13.1699 190.246 8.33613 -13066.7 GPRESSURE: 2055100 320.304 168.022 256.126 169.142 35.1955 39.3488 272.438 -93.28 -1314.34 PRESSAVG: 2055100 638.566 136.195 131.655 136.195 524.333 46.5652 114.081 40.7601 -1173.48 GPRESSAVG: 2055100 639.752 143.761 145.217 141.703 522.121 47.0445 114.496 42.234 -1173.09 ENERGY: 2055100 6361.4824 12227.9487 5045.5224 232.1310 -113020.0178 1014.4970 2.7666 0.0000 35060.0917 -53075.5780 307.1747 -88135.6697 -52889.6867 308.4911 -12259.7205 -319.6136 457063.0204 -3.5281 -3.7390 SMD 2055200 -23.6063 -2.89163 -14.6422 0 0 -36.9495 PRESSURE: 2055200 -11518.9 -226.078 375.416 -226.078 -11396.1 -177.522 371.415 -170.865 -13587.9 GPRESSURE: 2055200 559.751 -63.7168 291.961 -80.1063 231.298 -206.423 245.045 -5.39251 -1540.09 PRESSAVG: 2055200 655.006 84.4442 84.9927 84.4442 566.414 36.1788 75.8117 37.7543 -1204.45 GPRESSAVG: 2055200 657.185 86.4679 80.3525 91.0677 567.448 32.1832 78.0551 35.0816 -1201.72 ENERGY: 2055200 6368.5339 12246.9006 5034.1375 254.6534 -113483.7305 1248.1820 1.1080 0.0000 35269.7859 -53060.4292 309.0119 -88330.2151 -52878.4848 308.0511 -12167.6361 -249.6804 456225.1563 5.6563 7.6361 SMD 2055300 -23.9969 -2.72653 -14.4813 0 0 -48.1981 PRESSURE: 2055300 -11177.4 -85.9632 -287.156 -85.9632 -11065.5 -297.387 -295.495 -285.387 -12905.5 GPRESSURE: 2055300 1025.88 2.40145 55.6555 -38.298 851.804 -76.5026 123.503 -60.1397 -1008.71 PRESSAVG: 2055300 616.672 -40.2661 72.1543 -40.2661 499.52 -25.2536 65.798 -15.5288 -1156.31 GPRESSAVG: 2055300 621.084 -46.8762 72.3402 -43.7099 501.203 -15.1495 49.7045 -10.0626 -1153.88 ENERGY: 2055300 6371.7073 12339.8986 5069.7908 251.5192 -113298.6702 1274.2131 0.9164 0.0000 34934.9610 -53055.6637 306.0784 -87990.6247 -52875.0395 308.1218 -11716.1353 289.6585 455432.5934 -13.3727 -10.5303 SMD 2055400 -24.2473 -2.49067 -14.5914 0 0 -40.6192 PRESSURE: 2055400 -11435.5 130.466 33.6709 130.466 -11638.5 392.118 15.2304 401.146 -12929 GPRESSURE: 2055400 943.787 136.535 193.975 49.18 426.419 388.915 281.944 360.141 -972.54 PRESSAVG: 2055400 654.042 77.7849 19.5677 77.7849 446.258 34.2107 2.61335 43.4723 -1151.36 GPRESSAVG: 2055400 657.17 81.9212 21.3712 68.3736 445.354 30.2443 25.9394 43.5064 -1148.21 ENERGY: 2055400 6353.6770 12224.0201 5063.8572 238.9962 -113382.4661 1273.1622 1.3470 0.0000 35134.9753 -53092.4312 307.8308 -88227.4065 -52914.5503 308.1508 -12001.0096 132.5556 454291.6763 -17.0213 -15.2295 SMD 2055500 -24.0101 -2.43966 -14.807 0 0 -25.7094 PRESSURE: 2055500 -11516.4 -174.102 50.6043 -174.102 -12135.9 165.981 37.8672 167.872 -13750.8 GPRESSURE: 2055500 815.81 -91.6764 42.6633 -156.988 286.882 171.572 38.4824 339.262 -1450.3 PRESSAVG: 2055500 682.42 114.398 23.3158 114.398 469.543 131.038 9.71864 138.287 -1170.34 GPRESSAVG: 2055500 683.051 105.344 10.856 125.914 473.901 125.21 4.06395 134.001 -1174.64 ENERGY: 2055500 6380.7507 12375.5321 5104.5603 258.9233 -113151.0199 1032.2870 1.4155 0.0000 34983.1684 -53014.3827 306.5008 -87997.5512 -52827.4012 308.6731 -12467.6795 -115.8685 455384.1180 -6.1261 -5.8965 SMD 2055600 -23.528 -2.48164 -15.326 0 -0 10.2818 PRESSURE: 2055600 -11541.4 169.566 -206.614 169.566 -11392.6 185.472 -223.079 197.49 -13587.6 GPRESSURE: 2055600 662.547 140.672 -105.79 358.002 845.558 275.166 -73.3869 336.811 -1140.16 PRESSAVG: 2055600 680.182 105.23 -72.1451 105.23 550.851 187.062 -90.0289 193.319 -1295.48 GPRESSAVG: 2055600 682.445 103.801 -64.3176 105.777 546.454 188.376 -101.782 189.601 -1287.95 ENERGY: 2055600 6450.7322 12397.5829 5121.3400 253.8302 -113389.9973 1053.4374 1.9465 0.0000 35079.8843 -53031.2438 307.3481 -88111.1281 -52850.5062 308.5946 -12173.8736 122.6498 455548.8344 -21.4810 -19.6827 SMD 2055700 -23.3483 -2.4601 -15.4974 0 -0 22.1234 PRESSURE: 2055700 -12014.2 233.726 -44.712 233.726 -11964.2 168.815 -66.9356 172.171 -14212 GPRESSURE: 2055700 323.244 255.134 23.2097 217.766 217.932 306.347 117.29 327.088 -1668.02 PRESSAVG: 2055700 737.325 81.5569 -72.0896 81.5569 529.64 128.718 -95.2432 135.206 -1204.64 GPRESSAVG: 2055700 727.661 90.9332 -68.4023 73.1673 530.97 135.547 -80.8973 138.16 -1208.14 ENERGY: 2055700 6415.0562 12381.7897 5070.8280 256.4542 -113354.5292 1035.6934 2.8479 0.0000 35195.8414 -52996.0184 308.3641 -88191.8598 -52815.1614 309.3834 -12730.1198 -375.6160 455977.1872 20.7744 16.8295 SMD 2055800 -22.8161 -2.75685 -15.1476 0 0 -2.2511 PRESSURE: 2055800 -11199.6 67.6791 132.361 67.6791 -11445.7 1.50647 114.45 8.61775 -13284.7 GPRESSURE: 2055800 1074.6 23.991 129.893 -66.6506 902.948 99.8433 36.1215 24.0108 -947.89 PRESSAVG: 2055800 709.909 130.205 -0.808362 130.205 534.716 129.107 -21.9127 132.189 -1203.01 GPRESSAVG: 2055800 713.213 131.336 -2.36254 136.574 539.008 115.251 -30.6234 132.317 -1207.99 ENERGY: 2055800 6390.1018 12278.5824 5089.5480 251.3450 -113192.6704 1150.2694 1.8137 0.0000 35113.8083 -52917.2020 307.6453 -88031.0103 -52733.8039 309.1632 -11976.6614 343.2179 455412.9583 13.8705 14.7448 SMD 2055900 -23.2156 -3.14776 -15.0497 0 0 -9.12036 PRESSURE: 2055900 -11654 315.213 -24.6855 315.213 -11423.2 469.344 -43.5695 471.343 -13438.8 GPRESSURE: 2055900 559.185 207.656 187.203 298.683 565.696 148.22 102.334 314.29 -1257.25 PRESSAVG: 2055900 667.723 34.4203 62.9387 34.4203 507.46 146.955 46.0031 150.741 -1191.18 GPRESSAVG: 2055900 654.172 35.9668 67.5394 38.9842 508.915 152.699 37.4572 148.193 -1188.15 ENERGY: 2055900 6418.4673 12234.4329 5065.4348 235.3242 -113103.3586 922.1323 2.3363 0.0000 35247.8300 -52977.4008 308.8196 -88225.2308 -52791.6820 309.5935 -12171.9752 -44.1220 455276.3863 -5.3337 -8.3541 SMD 2056000 -23.4834 -3.15803 -14.8276 0 0 -24.6212 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2056000 -11253.4 -194.915 13.3539 -194.915 -11043.4 329.131 -10.5376 325.428 -13346.1 GPRESSURE: 2056000 882.961 142.731 146.568 -118.491 927.632 254.621 122.944 222.07 -1057.84 PRESSAVG: 2056000 629.112 65.881 -80.7087 65.881 664.469 139.329 -102.67 137.852 -1212.29 GPRESSAVG: 2056000 631.542 67.65 -86.7849 59.4262 660.776 145.585 -81.0459 138.949 -1215.63 TIMING: 2056000 CPU: 47845.9, 0.0231863/step Wall: 47845.9, 0.0231863/step, 25.4018 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2056000 6413.4935 12244.9365 5082.5974 254.3877 -113413.6372 1181.6333 2.7821 0.0000 35267.8940 -52965.9125 308.9954 -88233.8065 -52782.1197 309.1089 -11880.9892 250.9174 454689.8118 27.0955 25.5631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2056000 WRITING COORDINATES TO DCD FILE AT STEP 2056000 WRITING COORDINATES TO RESTART FILE AT STEP 2056000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2056000 FINISHED WRITING RESTART VELOCITIES SMD 2056100 -23.8375 -3.03383 -14.522 0 0 -45.9234 PRESSURE: 2056100 -12329.3 251.424 165.455 251.424 -12017.5 228.07 140.29 236.8 -13308.2 GPRESSURE: 2056100 178.225 138.113 -72.071 196.678 459.176 94.5811 -66.8 61.9467 -1069.44 PRESSAVG: 2056100 673.656 57.6022 23.0166 57.6022 608.445 100.852 -0.839109 102.591 -1267.34 GPRESSAVG: 2056100 680.305 55.4426 15.0001 63.396 606.299 101.71 -9.28771 101.137 -1271.75 ENERGY: 2056100 6397.4521 12375.4068 5085.1130 244.2962 -113548.1439 1133.5311 2.6255 0.0000 35322.0465 -52987.6727 309.4698 -88309.7192 -52792.4890 309.5646 -12551.6758 -144.0138 455499.4563 4.9206 4.9499 SMD 2056200 -23.4781 -3.11394 -14.3119 0 0 -60.5946 PRESSURE: 2056200 -11415.3 16.2901 -98.6704 16.2901 -11665.3 255.276 -123.989 267.784 -13450.6 GPRESSURE: 2056200 791.359 -17.576 -247.971 50.3037 390.386 185.168 -354.656 283.965 -1107.32 PRESSAVG: 2056200 613.371 104.734 22.34 104.734 545.748 111.912 -3.87103 121.85 -1165.32 GPRESSAVG: 2056200 611.518 100.277 20.6165 109.455 546.282 111.137 -11.0683 123.519 -1161.21 ENERGY: 2056200 6476.0299 12293.9712 5091.3674 250.3459 -113454.7477 1081.9088 2.9263 0.0000 35208.6089 -53049.5894 308.4759 -88258.1983 -52869.1675 309.0708 -12177.0786 24.8083 455887.0245 -2.0670 -1.1365 LDB: ============= START OF LOAD BALANCING ============== 47894.9 LDB: ============== END OF LOAD BALANCING =============== 47894.9 SMD 2056300 -23.3153 -3.08009 -14.6388 0 0 -37.9486 PRESSURE: 2056300 -11515 184.513 7.45144 184.513 -11342.3 34.8336 -28.2625 48.6925 -13559.9 GPRESSURE: 2056300 570.043 78.1393 35.5221 88.7395 611.21 30.8198 -73.3996 120.196 -1295.28 PRESSAVG: 2056300 656.497 62.3557 -42.2764 62.3557 488.358 108.256 -69.5429 117.841 -1145.26 GPRESSAVG: 2056300 658.876 66.9003 -34.8938 53.195 488.89 106.283 -58.4173 124.76 -1146.9 ENERGY: 2056300 6402.1135 12352.4232 5107.6804 244.0704 -113653.6833 1201.6188 3.6129 0.0000 35159.7807 -53182.3833 308.0481 -88342.1640 -52997.7460 308.8112 -12139.0419 -38.0099 454916.8828 -0.1353 0.2904 LDB: ============= START OF LOAD BALANCING ============== 47897.2 LDB: TIME 47897.2 LOAD: AVG 1.53643 MAX 1.57058 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25225 LDB: TIME 47897.3 LOAD: AVG 1.53643 MAX 1.57058 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25225 LDB: ============== END OF LOAD BALANCING =============== 47897.3 SMD 2056400 -23.4777 -3.26596 -14.6919 0 0 -34.3329 PRESSURE: 2056400 -12116.8 45.8026 -282.93 45.8026 -12091.5 536.405 -310.681 545.528 -13811.2 GPRESSURE: 2056400 361.985 115.697 -380.927 322.289 153.22 282.27 -217.488 464.116 -1480.57 PRESSAVG: 2056400 813.517 53.357 -156.365 53.357 520.223 116.231 -188.355 129.173 -1311.77 GPRESSAVG: 2056400 816.66 53.0297 -153.784 55.351 526.562 110.493 -183.367 127.113 -1311.56 ENERGY: 2056400 6414.2769 12265.1425 5018.6828 257.2072 -113772.2501 1158.7270 2.2076 0.0000 35495.6793 -53160.3269 310.9911 -88656.0062 -52970.0916 309.5020 -12673.1602 -321.7885 455158.1085 7.3223 10.5527 SMD 2056500 -23.6609 -3.12678 -15.0089 0 0 -12.3714 PRESSURE: 2056500 -11706.7 -235.87 -203.732 -235.87 -11175.6 181.241 -221.775 193.167 -13325.6 GPRESSURE: 2056500 630.824 -136.781 -140.178 -129.178 706.777 188.513 -57.1207 123.024 -1030.17 PRESSAVG: 2056500 660.924 16.9796 -61.0093 16.9796 566.862 170.479 -85.1816 178.438 -1199.79 GPRESSAVG: 2056500 655.098 17.8854 -58.6256 17.076 562.036 174.76 -84.9761 168.264 -1196.6 ENERGY: 2056500 6427.8540 12382.8974 4973.9607 240.9352 -113350.9754 1080.0395 1.2684 0.0000 35105.8279 -53138.1922 307.5754 -88244.0201 -52959.7561 308.8467 -12069.2997 102.4781 455440.1191 9.3332 6.8458 SMD 2056600 -23.6788 -3.11585 -15.3093 0 -0 8.42625 PRESSURE: 2056600 -11796 -219.968 55.6603 -219.968 -12079.4 275.734 51.0212 290.882 -13720.3 GPRESSURE: 2056600 379.059 -158.026 173.845 -185.375 63.9495 343.468 70.6627 288.296 -1644.86 PRESSAVG: 2056600 685.213 -15.2088 45.4804 -15.2088 518.013 99.8256 32.169 117.195 -1181.62 GPRESSAVG: 2056600 691.58 -16.0961 52.5945 -14.4553 508.75 100.893 37.142 113.246 -1179.13 ENERGY: 2056600 6423.4762 12380.8922 5004.4853 248.1945 -113523.2361 1067.9906 1.3456 0.0000 35202.7444 -53194.1072 308.4246 -88396.8516 -53009.1457 308.2439 -12531.8935 -400.6162 455827.2758 7.2026 7.0679 SMD 2056700 -23.7455 -3.03614 -15.0761 0 0 -7.8462 PRESSURE: 2056700 -11466.9 -78.8843 34.476 -78.8843 -11517.6 -231.004 17.856 -216.42 -13569.3 GPRESSURE: 2056700 653.842 38.3452 -27.9465 89.8986 647.13 -196.862 6.6629 -50.2991 -1616.96 PRESSAVG: 2056700 680.346 14.9385 -38.8287 14.9385 483.216 -22.6575 -53.3352 -6.88255 -1201.57 GPRESSAVG: 2056700 681.699 19.1336 -48.7629 11.7972 492.82 -31.435 -70.6543 6.24829 -1212.66 ENERGY: 2056700 6568.0469 12217.2485 5060.3357 237.8702 -113386.3953 1141.8885 1.2511 0.0000 34983.8106 -53175.9438 306.5064 -88159.7544 -53000.6089 308.2243 -12184.5910 -105.3296 455793.0971 -12.6708 -12.7131 SMD 2056800 -23.3761 -2.6193 -14.6351 0 0 -38.5541 PRESSURE: 2056800 -11443.3 -358.27 448.824 -358.27 -11415.2 176.937 440.96 182.213 -12674.7 GPRESSURE: 2056800 703.836 -134.264 297.574 -176.767 748.629 166.636 627.761 229.09 -813.127 PRESSAVG: 2056800 679.153 45.9801 80.3289 45.9801 512.494 -129.141 66.834 -120.491 -1207.39 GPRESSAVG: 2056800 683.953 44.6994 77.9976 53.8688 517.439 -122.19 81.7822 -109.623 -1206.96 ENERGY: 2056800 6493.9756 12213.8951 5009.4555 249.3539 -113222.8984 928.5565 2.0163 0.0000 35227.9013 -53097.7441 308.6450 -88325.6454 -52913.7663 309.1495 -11844.3902 213.1127 455322.8313 -5.2477 -1.8555 SMD 2056900 -23.193 -2.54994 -14.3458 0 0 -58.7228 PRESSURE: 2056900 -11844.4 -68.9111 3.22641 -68.9111 -11837.3 39.8969 -6.56439 38.4651 -13118.3 GPRESSURE: 2056900 652.417 -163.289 -0.782405 135.41 312.947 21.6974 -137.069 103.085 -1094.4 PRESSAVG: 2056900 786.574 -3.31395 88.9778 -3.31395 463.227 12.4354 78.687 16.4453 -1200.57 GPRESSAVG: 2056900 789.73 -6.27598 93.1058 -10.0891 457.859 12.9642 67.3282 10.6311 -1197.16 ENERGY: 2056900 6428.4607 12247.3623 5023.2326 251.9186 -113503.7938 1186.3984 0.7534 0.0000 35197.3242 -53168.3436 308.3771 -88365.6678 -52980.8205 309.1120 -12266.6854 -43.0130 453696.6957 16.4113 16.8109 SMD 2057000 -23.0345 -2.10413 -14.3491 0 0 -58.5609 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2057000 -12135.6 -47.8097 -12.7603 -47.8097 -11987.6 -125.622 -18.2398 -128.507 -12985.8 GPRESSURE: 2057000 455.67 -53.3557 90.327 35.2615 354.957 -63.1203 202.932 23.798 -1111.56 PRESSAVG: 2057000 617.804 3.08248 50.7067 3.08248 479.963 -53.9462 46.5043 -56.7406 -1021.3 GPRESSAVG: 2057000 611.29 4.11746 48.7841 9.74749 480.023 -56.2508 53.595 -59.6866 -1017.22 TIMING: 2057000 CPU: 47869.1, 0.0231222/step Wall: 47869.1, 0.0231222/step, 25.3253 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2057000 6449.7466 12285.5121 5110.7105 243.4913 -113514.9753 1170.4668 0.7971 0.0000 35213.9502 -53040.3006 308.5227 -88254.2508 -52850.9116 308.8004 -12369.6442 -100.3107 454981.8137 25.4895 24.6971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2057000 WRITING COORDINATES TO DCD FILE AT STEP 2057000 WRITING COORDINATES TO RESTART FILE AT STEP 2057000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2057000 FINISHED WRITING RESTART VELOCITIES SMD 2057100 -23.1377 -1.92849 -14.0482 0 0 -79.542 PRESSURE: 2057100 -11866.6 151.13 79.8696 151.13 -12019 -18.1576 80.3326 -21.5123 -12870.6 GPRESSURE: 2057100 398.182 -53.0908 95.533 157.649 261.427 -35.7706 142.597 108.123 -900.094 PRESSAVG: 2057100 596.019 71.1668 95.1211 71.1668 458.736 -94.3433 93.8839 -96.4109 -999.541 GPRESSAVG: 2057100 591.86 74.8097 93.2317 65.4713 461.979 -102.386 90.0721 -90.7931 -998.285 ENERGY: 2057100 6357.3322 12250.5186 5050.1302 251.5502 -113330.2821 1051.1459 0.6562 0.0000 35378.3980 -52990.5509 309.9635 -88368.9489 -52802.9444 309.2062 -12252.0738 -80.1617 455864.9375 18.4046 18.5180 SMD 2057200 -22.9005 -1.91121 -14.4789 0 0 -49.6841 PRESSURE: 2057200 -11477.2 -54.6851 -36.4368 -54.6851 -11767.6 159.631 -39.0303 163.707 -13336.4 GPRESSURE: 2057200 953.283 116.038 -5.97451 -29.7182 408.509 225.258 -78.1384 160.56 -1169.66 PRESSAVG: 2057200 636.354 204.311 40.8005 204.311 467.331 14.9535 38.7875 13.1096 -1102.18 GPRESSAVG: 2057200 632.863 195.629 48.1109 209.214 464.785 22.6881 40.2093 10.3485 -1103.7 ENERGY: 2057200 6266.4395 12508.2339 5013.1245 250.8825 -113595.8829 1327.0697 1.2298 0.0000 35271.5417 -52957.3612 309.0273 -88228.9029 -52768.4458 309.1748 -12193.7377 64.0458 454898.2103 0.5030 -2.0184 SMD 2057300 -23.032 -2.08969 -14.6767 0 0 -36.0141 PRESSURE: 2057300 -11763.9 90.2274 321.23 90.2274 -11535.2 -81.4156 319.634 -72.1508 -12708.2 GPRESSURE: 2057300 879.442 47.0138 269.228 -34.0016 674.615 32.1942 395.192 116.653 -827.174 PRESSAVG: 2057300 582.176 15.1569 118.195 15.1569 483.489 55.9995 119.758 62.0064 -1064.31 GPRESSAVG: 2057300 593.092 14.1923 112.85 10.5638 484.292 53.2838 108.078 62.7979 -1071.8 ENERGY: 2057300 6436.3677 12221.5072 5026.2665 242.1312 -113492.2256 1232.8326 0.9911 0.0000 35356.6206 -52975.5087 309.7727 -88332.1293 -52795.2749 309.5933 -12002.4479 242.2944 454744.2284 0.4507 1.8613 SMD 2057400 -23.1046 -2.38251 -14.8536 0 0 -23.7898 PRESSURE: 2057400 -11560.8 200.276 46.5238 200.276 -11171 -62.6607 42.5769 -65.9117 -13019.6 GPRESSURE: 2057400 592.911 216.834 -131.765 218.927 745.065 -74.9788 49.1722 -72.4489 -1046.68 PRESSAVG: 2057400 608.471 109.461 69.5486 109.461 506.195 3.59609 67.1925 8.98779 -1031.56 GPRESSAVG: 2057400 603.367 112.206 70.2371 117.492 509.077 10.7333 63.2848 8.98541 -1024.23 ENERGY: 2057400 6423.9369 12325.8312 5030.3062 235.5810 -113450.9843 1259.4065 0.9851 0.0000 35196.2791 -52978.6585 308.3679 -88174.9375 -52790.2767 309.2969 -11917.1168 97.0989 455152.3810 27.7005 29.4033 SMD 2057500 -23.0936 -2.15237 -15.0262 0 0 -11.8705 PRESSURE: 2057500 -11480.5 235.161 319.459 235.161 -11786.8 61.756 305.848 54.5167 -12677 GPRESSURE: 2057500 883.784 175.53 76.7528 -34.0594 339.407 207.614 233.033 240.256 -691.076 PRESSAVG: 2057500 628.51 80.1727 150.133 80.1727 337.235 33.9162 139.996 26.6148 -1041.33 GPRESSAVG: 2057500 628.537 82.3029 159.89 71.7812 337.726 30.2459 143.007 18.0817 -1049.09 ENERGY: 2057500 6318.9156 12258.7447 5016.2521 248.3380 -113374.7264 1198.0628 1.1219 0.0000 35292.0898 -53041.2014 309.2073 -88333.2912 -52853.1245 309.0280 -11981.4540 177.3714 456058.1471 -25.1944 -27.6077 SMD 2057600 -23.2819 -2.29265 -15.1702 0 0 -1.93027 PRESSURE: 2057600 -12019.9 94.9141 157.52 94.9141 -12093.8 -179.465 148.764 -183.376 -13995.5 GPRESSURE: 2057600 295.448 -77.0473 50.9271 139.066 88.0393 -8.51113 120.272 -36.2381 -1775.96 PRESSAVG: 2057600 799.233 0.795862 133.73 0.795862 403.802 70.1482 116.257 64.7199 -1188.07 GPRESSAVG: 2057600 793.196 -1.58547 116.831 0.778017 405.389 62.2513 116.338 74.175 -1185.02 ENERGY: 2057600 6456.8471 12408.7269 5034.6407 241.5898 -113483.0173 1057.6039 1.3179 0.0000 35173.5127 -53108.7785 308.1684 -88282.2911 -52922.3159 309.2243 -12703.0581 -464.1568 456386.8443 4.9874 4.5209 SMD 2057700 -23.2456 -2.68166 -15.1008 0 0 -6.82134 PRESSURE: 2057700 -11382.5 45.3394 -9.30433 45.3394 -12318.6 155.264 -24.1041 155.157 -13733.3 GPRESSURE: 2057700 819.544 -50.0476 2.26296 37.2055 233.569 141.798 214.005 281.933 -1297.6 PRESSAVG: 2057700 756.964 63.2066 117.688 63.2066 336.831 -5.85002 102.156 -8.78598 -1084.87 GPRESSAVG: 2057700 758.082 57.7447 128.674 54.0339 337.653 1.40088 108.8 -6.15214 -1078.48 ENERGY: 2057700 6452.3340 12212.3780 5096.4599 235.7867 -113605.4656 1208.0249 2.6729 0.0000 35323.9648 -53073.8445 309.4866 -88397.8093 -52889.6267 309.9339 -12478.1480 -81.4957 454767.7213 2.9737 5.7531 SMD 2057800 -23.0843 -2.87334 -14.6063 0 0 -41.2505 PRESSURE: 2057800 -11659.1 -95.2021 244.053 -95.2021 -12217.4 -132.545 241.423 -132.606 -13038.2 GPRESSURE: 2057800 901.968 -146.326 263.255 -85.6108 357.775 -24.0045 280.906 196.865 -990.094 PRESSAVG: 2057800 883.624 58.6119 123.45 58.6119 206.653 -24.4023 115.667 -25.017 -1178.96 GPRESSAVG: 2057800 895.445 77.0093 118.756 65.2559 197.372 -28.5847 113.698 -31.2711 -1186.23 ENERGY: 2057800 6464.8446 12213.9237 5031.7275 257.2671 -113490.7251 1239.3007 1.8257 0.0000 35183.1000 -53098.7356 308.2524 -88281.8356 -52914.8012 308.5875 -12304.9057 89.8828 454948.2883 -29.5595 -31.1374 SMD 2057900 -24.0694 -2.94379 -13.9574 0 0 -86.4042 PRESSURE: 2057900 -11980.3 407.756 381.77 407.756 -11670.8 102.202 374.733 102.707 -13225.3 GPRESSURE: 2057900 591.95 262.216 205.473 482.255 456.668 122.704 146.919 151.498 -1312.6 PRESSAVG: 2057900 780.471 10.9709 183.04 10.9709 382.895 11.1636 181.407 11.6376 -1111.94 GPRESSAVG: 2057900 779.697 8.34988 193.156 14.1064 386.151 7.74357 179.933 11.1019 -1115.34 ENERGY: 2057900 6342.3897 12303.1287 5058.0060 237.3778 -113439.9062 1117.7885 1.1969 0.0000 35267.3266 -53112.6919 308.9904 -88380.0185 -52921.1445 308.7740 -12292.1270 -87.9951 456155.3289 17.1433 16.8365 SMD 2058000 -23.8123 -3.06894 -13.8184 0 0 -96.1294 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2058000 -11848.1 -116.861 197.872 -116.861 -12121.2 179.204 185.196 183.753 -13677.4 GPRESSURE: 2058000 634.32 -106.805 53.2138 13.0127 77.1526 60.9647 2.48157 172.709 -1611.88 PRESSAVG: 2058000 727.58 11.2464 52.6737 11.2464 371.942 81.1417 42.5478 85.2355 -1197.52 GPRESSAVG: 2058000 719.975 6.98214 44.5249 18.1638 378.733 84.668 45.9874 78.3157 -1190.01 TIMING: 2058000 CPU: 47892.2, 0.0231434/step Wall: 47892.2, 0.0231434/step, 25.342 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2058000 6402.5904 12289.3062 5020.3923 246.5085 -113609.8519 1282.0899 2.5757 0.0000 35258.3667 -53108.0221 308.9119 -88366.3888 -52917.1245 308.6652 -12548.9208 -300.1344 455557.1902 -32.6665 -30.4332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2058000 WRITING COORDINATES TO DCD FILE AT STEP 2058000 WRITING COORDINATES TO RESTART FILE AT STEP 2058000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2058000 FINISHED WRITING RESTART VELOCITIES SMD 2058100 -23.1757 -3.51214 -13.7706 0 0 -99.5251 PRESSURE: 2058100 -12083.6 -180.256 -191.302 -180.256 -11645.8 -82.4454 -191.81 -83.3422 -13241.4 GPRESSURE: 2058100 527.37 6.88729 -169.713 -100.218 334.215 -157.405 -192.99 107.63 -1170.6 PRESSAVG: 2058100 633.473 106.653 89.4856 106.653 373.613 47.1392 78.7435 47.5984 -995.308 GPRESSAVG: 2058100 636.912 102.98 96.0188 86.0248 363.824 53.3366 74.5295 61.7128 -991.597 ENERGY: 2058100 6407.0622 12314.7606 5114.6950 258.9293 -113269.8278 876.1113 1.8406 0.0000 35157.6198 -53138.8090 308.0292 -88296.4288 -52947.2605 309.2092 -12323.5899 -103.0050 455931.2613 3.9259 3.0463 SMD 2058200 -22.8231 -3.56096 -13.9856 0 0 -84.6541 PRESSURE: 2058200 -11878.7 182.757 127.443 182.757 -12035.3 -168.407 124.74 -170.485 -13502.1 GPRESSURE: 2058200 697.776 244.067 135.919 439.863 169.643 -40.9742 270.001 -35.8434 -1325.33 PRESSAVG: 2058200 749.109 84.2621 43.9087 84.2621 556.552 -117.377 43.6934 -120.411 -1282.62 GPRESSAVG: 2058200 753.484 84.6583 38.8859 93.1984 559.275 -105.545 48.3473 -135.662 -1289.65 ENERGY: 2058200 6366.8879 12278.6896 5070.7185 233.5571 -113748.0849 1359.6782 0.4676 0.0000 35296.9294 -53141.1565 309.2497 -88438.0859 -52956.1650 308.9796 -12472.0242 -152.6366 454711.2720 7.6814 7.7031 SMD 2058300 -23.3434 -3.59175 -14.2468 0 0 -66.5733 PRESSURE: 2058300 -11287.8 364.6 127.13 364.6 -11777.1 19.4365 115.799 13.7135 -13457.6 GPRESSURE: 2058300 1043.76 422.619 -4.32817 175.259 698.371 -46.0313 21.7222 11.8159 -1236.15 PRESSAVG: 2058300 706.124 120.912 88.8734 120.912 440.48 36.1361 78.6128 35.52 -1225.3 GPRESSAVG: 2058300 694.606 111.421 85.8026 133.08 446.353 25.6831 89.2128 39.0062 -1223.45 ENERGY: 2058300 6530.8577 12283.2273 5083.1105 249.4723 -113902.6588 1305.2082 0.7941 0.0000 35332.3593 -53117.6294 309.5602 -88449.9887 -52936.0299 310.0927 -12174.1499 168.6618 455152.2416 -26.2332 -27.4963 SMD 2058400 -23.8876 -3.56531 -14.9578 0 0 -17.2473 PRESSURE: 2058400 -11341 -100.607 -133.688 -100.607 -11457.9 -7.92406 -139.675 -13.7439 -13572.4 GPRESSURE: 2058400 916.372 37.725 -213.095 -77.8368 873.556 233.538 -54.3703 -67.0305 -1237.32 PRESSAVG: 2058400 681.044 43.2799 85.4105 43.2799 441.073 -41.3573 76.7872 -50.8513 -1128.11 GPRESSAVG: 2058400 687.601 55.7215 87.8432 37.3833 433.701 -39.0873 64.1502 -49.5707 -1124.56 ENERGY: 2058400 6448.8297 12248.4067 5063.3708 244.0884 -113419.9030 1106.4916 1.1415 0.0000 35063.1226 -53244.4516 307.2013 -88307.5742 -53058.8557 309.2108 -12123.7613 184.2012 455243.7878 -1.9964 -1.0864 SMD 2058500 -24.3922 -2.32772 -14.8436 0 0 -25.2453 PRESSURE: 2058500 -11557.5 -164.224 -260.999 -164.224 -11967.9 147.256 -258.373 127.296 -14303.2 GPRESSURE: 2058500 316.222 0.831157 -158.491 -48.8748 235.004 358.545 -58.1162 286.814 -2120.76 PRESSAVG: 2058500 820.131 -0.685943 62.6578 -0.685943 460.161 53.0988 56.6901 42.2823 -1212.98 GPRESSAVG: 2058500 820.237 -5.85557 63.4087 8.05321 460.682 38.0977 52.3071 43.9042 -1212.23 ENERGY: 2058500 6553.5493 12290.4895 4964.8631 252.4565 -113168.2224 773.5157 1.9110 0.0000 35181.3901 -53150.0471 308.2375 -88331.4372 -52968.9553 308.2715 -12609.5125 -523.1768 455324.9269 22.4365 22.8964 SMD 2058600 -23.7112 -2.16487 -14.2632 0 0 -65.6435 PRESSURE: 2058600 -11468.4 -167.676 152.105 -167.676 -12472.6 71.6989 132.966 51.0325 -13243.3 GPRESSURE: 2058600 793.358 -230.492 101.133 -105.063 121.185 132.145 -61.1363 34.472 -956.325 PRESSAVG: 2058600 897.3 -6.72022 24.0516 -6.72022 418.927 21.5462 10.3395 1.55676 -1291.02 GPRESSAVG: 2058600 897.235 -1.867 32.2072 -21.0498 420.605 22.7147 22.8138 4.70678 -1291.25 ENERGY: 2058600 6375.2434 12430.9766 5099.0671 242.4197 -113694.9177 1201.4948 3.0965 0.0000 35153.5888 -53189.0309 307.9939 -88342.6196 -53001.2972 309.2443 -12394.7447 -13.9272 455066.7140 8.4028 8.8622 SMD 2058700 -23.3535 -2.41666 -14.6278 0 0 -40.3799 PRESSURE: 2058700 -10877.7 -228.02 205.108 -228.02 -12086.7 203.079 181.685 184.16 -13765.5 GPRESSURE: 2058700 1022.15 -224.002 85.9497 -142.55 374.256 117.62 84.4888 159.442 -1264.3 PRESSAVG: 2058700 829.616 20.0702 116.089 20.0702 281.226 84.541 96.0219 63.4532 -1197.98 GPRESSAVG: 2058700 823.786 21.9701 102.988 24.1259 288.952 95.3716 94.3727 50.4122 -1202.79 ENERGY: 2058700 6396.2940 12247.5615 5006.7636 232.2687 -113628.8518 1080.6107 3.2091 0.0000 35523.0034 -53139.1408 311.2305 -88662.1442 -52953.0363 308.3765 -12243.3270 44.0332 455849.2781 -29.0446 -30.0165 SMD 2058800 -23.7724 -2.2569 -15.3845 0 -0 12.1223 PRESSURE: 2058800 -10434.9 -21.3409 -363.051 -21.3409 -11857.4 151.879 -391.035 141.409 -13657.1 GPRESSURE: 2058800 1360.64 -28.3234 -212.925 104.224 356.431 71.2955 -348.463 243.202 -1135.84 PRESSAVG: 2058800 923.167 -68.298 60.5262 -68.298 334.591 30.3648 33.6255 20.0625 -1240.65 GPRESSAVG: 2058800 925.727 -71.4653 72.8983 -66.9156 326.116 20.4092 25.3657 25.0863 -1238.69 ENERGY: 2058800 6326.9325 12228.1393 5094.3504 244.6408 -113697.5334 1361.3768 2.7356 0.0000 35279.5593 -53159.7987 309.0976 -88439.3580 -52971.9744 309.4314 -11983.1459 193.7452 455974.4098 5.7030 4.3843 SMD 2058900 -23.9765 -2.04627 -15.5805 0 -0 25.6731 PRESSURE: 2058900 -10817 180.832 183.31 180.832 -12024.1 -459.805 158.703 -481.568 -13575.9 GPRESSURE: 2058900 1070.51 278.933 206.632 -9.84835 361.477 -307.829 199.397 -472.312 -966.423 PRESSAVG: 2058900 975.306 -2.9704 101.884 -2.9704 339.431 35.423 75.2568 20.164 -1329.28 GPRESSAVG: 2058900 978.452 1.22282 95.0537 5.64411 344.749 37.3779 83.5396 28.3222 -1330.07 ENERGY: 2058900 6374.8935 12296.1682 5085.4652 260.3150 -114034.1241 1413.8196 2.9122 0.0000 35383.4226 -53217.1280 310.0075 -88600.5505 -53025.6485 309.1117 -12139.0183 155.1887 455478.6616 -4.8479 -2.2912 SMD 2059000 -23.8129 -1.9303 -15.0422 0 0 -11.7976 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2059000 -11290.2 -70.5276 -110.156 -70.5276 -11588.3 119.009 -130.112 101.563 -13653.7 GPRESSURE: 2059000 945.081 56.1961 67.9309 36.3651 521.86 16.5091 66.6614 -33.0944 -1236.98 PRESSAVG: 2059000 733.64 112.932 149.484 112.932 434.967 -61.4427 130.63 -77.0465 -1199.24 GPRESSAVG: 2059000 734.691 109.785 152.983 109.344 429.267 -57.2953 128.296 -68.467 -1196.92 TIMING: 2059000 CPU: 47915.4, 0.0232021/step Wall: 47915.4, 0.0232021/step, 25.3998 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2059000 6429.6775 12242.6670 5028.4291 259.1914 -113985.8067 1556.2122 1.6905 0.0000 35248.9892 -53218.9499 308.8297 -88467.9391 -53029.8864 309.2229 -12177.3971 76.6539 455258.4353 -10.2108 -10.9869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2059000 WRITING COORDINATES TO DCD FILE AT STEP 2059000 WRITING COORDINATES TO RESTART FILE AT STEP 2059000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2059000 FINISHED WRITING RESTART VELOCITIES SMD 2059100 -23.4763 -2.51862 -14.5359 0 0 -47.0467 PRESSURE: 2059100 -11596.9 314.468 248.489 314.468 -11553.5 24.2603 228.401 19.7714 -13055.7 GPRESSURE: 2059100 799.761 113.164 345.846 241.13 611.354 222.636 433.178 243.004 -856.587 PRESSAVG: 2059100 682.513 77.9879 83.0041 77.9879 686.878 25.9172 62.8564 16.7127 -1373.43 GPRESSAVG: 2059100 681.733 86.4384 84.0806 64.9623 683.758 20.2151 66.3882 12.0892 -1370.16 ENERGY: 2059100 6428.0217 12239.3413 5067.6380 262.1620 -113559.0821 1215.8172 1.0664 0.0000 35064.6396 -53280.3960 307.2146 -88345.0357 -53097.5350 308.6686 -12068.7135 184.8426 455406.1223 -1.3455 -1.5569 SMD 2059200 -23.8991 -3.02296 -14.3167 0 0 -62.3455 PRESSURE: 2059200 -12304.4 100.933 564.893 100.933 -12076.4 45.2767 548.631 33.6774 -13700.9 GPRESSURE: 2059200 182.368 221.161 360.159 3.41224 247.843 -41.9944 411.603 -125.219 -1589.81 PRESSAVG: 2059200 672.113 82.6458 183.476 82.6458 597.642 28.7548 163.902 20.0742 -1225.39 GPRESSAVG: 2059200 671.055 62.5332 184.111 94.0371 599.363 33.9738 151.244 15.2532 -1232.6 ENERGY: 2059200 6481.3725 12359.3317 5092.6910 237.4001 -113814.1095 1223.1764 1.0159 0.0000 35163.1555 -53255.9664 308.0777 -88419.1220 -53073.9717 308.5412 -12693.9199 -386.5323 454447.3688 14.7871 12.6052 SMD 2059300 -23.9884 -2.809 -13.9107 0 0 -90.6209 PRESSURE: 2059300 -11409.8 -201.243 12.0445 -201.243 -11455.2 -63.2056 -0.770534 -79.1544 -13418.3 GPRESSURE: 2059300 885.27 -124.33 -46.336 -48.2354 804.683 -148.804 -63.961 -100.11 -1129.35 PRESSAVG: 2059300 732.043 -20.1416 157.02 -20.1416 579.813 7.76251 147.172 -8.04656 -1360.18 GPRESSAVG: 2059300 729.245 -4.8732 146.328 -31.0549 581.77 11.6871 159.843 -12.4245 -1352.41 ENERGY: 2059300 6412.1685 12357.9595 5042.9873 250.7686 -113764.9418 1201.6471 1.7802 0.0000 35221.3827 -53276.2479 308.5878 -88497.6306 -53091.9672 308.6417 -12094.4147 186.8664 453563.9254 -16.1098 -13.7995 SMD 2059400 -23.7496 -2.82757 -14.2223 0 0 -69.0429 PRESSURE: 2059400 -11289.9 348.903 149.071 348.903 -11815.6 -108.62 131.405 -118.251 -13430 GPRESSURE: 2059400 838.696 293.052 286.476 224.071 604.158 -94.0501 93.6894 -19.6244 -1345.15 PRESSAVG: 2059400 712.237 66.2656 142.495 66.2656 574.59 -39.3942 127.282 -55.2377 -1281.55 GPRESSAVG: 2059400 717.559 58.4973 150.532 79.6442 567.714 -36.6823 122.848 -52.5545 -1287.2 ENERGY: 2059400 6450.5733 12292.2386 5042.9664 237.4161 -113700.1007 1236.5921 1.4764 0.0000 35246.3102 -53192.5276 308.8062 -88438.8378 -53005.7525 308.9610 -12178.4611 32.5661 454731.3268 1.7580 -0.6413 SMD 2059500 -23.83 -2.80535 -14.7423 0 0 -32.9823 PRESSURE: 2059500 -11652.5 257.791 -6.2431 257.791 -11778.6 336.149 -22.4971 330.189 -13383.8 GPRESSURE: 2059500 628.751 49.3499 -47.3426 173.389 454.628 42.5761 -51.0661 119.133 -1086.23 PRESSAVG: 2059500 690.127 182.028 171.916 182.028 508.389 116.523 152.378 106.379 -1208.64 GPRESSAVG: 2059500 690.45 186.869 173.845 172.414 513.945 103.945 160.121 107.838 -1210.21 ENERGY: 2059500 6418.3692 12301.6457 5041.5823 248.5027 -113623.8361 1227.7460 1.6255 0.0000 35263.5408 -53120.8238 308.9572 -88384.3646 -52933.7606 309.3297 -12271.6051 -0.9516 454388.1195 -3.3737 -1.9392 SMD 2059600 -23.8938 -2.81959 -15.1178 0 0 -6.95891 PRESSURE: 2059600 -11122.1 -45.9876 26.6777 -45.9876 -11195.7 -119.437 10.818 -126.857 -12354 GPRESSURE: 2059600 1143.94 -61.7174 90.1417 9.90176 1389.21 -215.554 -35.9354 -107.494 -346.326 PRESSAVG: 2059600 642.15 151.66 155.568 151.66 453.349 -14.2959 139.774 -22.3794 -1126.93 GPRESSAVG: 2059600 647.649 139.784 153.594 151.625 456.711 -1.18269 131.773 -31.5099 -1128.62 ENERGY: 2059600 6373.4495 12315.9409 5080.4867 247.7189 -114002.4480 1599.4451 1.6162 0.0000 35346.4264 -53037.3642 309.6834 -88383.7906 -52852.7213 309.2724 -11557.2780 728.9394 453618.2088 -10.4779 -8.0879 SMD 2059700 -24.0322 -3.01299 -15.1607 0 0 -4.05103 PRESSURE: 2059700 -12001.3 65.0514 300.834 65.0514 -12525.3 70.8051 284.993 67.7468 -13849 GPRESSURE: 2059700 493.691 24.6373 292.972 102.115 152.33 175.405 12.0638 265.064 -1748.74 PRESSAVG: 2059700 815.426 90.9438 178.56 90.9438 452.331 -69.7031 163.11 -77.1246 -1237.59 GPRESSAVG: 2059700 811.243 99.9749 178.46 95.6856 449.765 -71.5103 158.733 -73.5405 -1238.48 ENERGY: 2059700 6505.4094 12310.6686 4986.5678 253.2705 -113358.1575 1123.9095 1.1182 0.0000 35109.7326 -53067.4809 307.6096 -88177.2135 -52884.8188 310.0992 -12791.8600 -367.5722 456030.2312 10.0542 7.5083 SMD 2059800 -24.054 -3.19788 -15.2269 0 -0 0.479501 PRESSURE: 2059800 -10939.8 57.0241 339.167 57.0241 -11498.7 -311.993 317.499 -310.29 -13173.8 GPRESSURE: 2059800 972.591 323.619 256.463 270.217 765.179 -68.592 267.902 -236.181 -1136.66 PRESSAVG: 2059800 773.73 161.291 167.381 161.291 436.938 -126.167 146.47 -126.221 -1135.64 GPRESSAVG: 2059800 766.811 164.914 167.737 158.637 436.794 -125.038 145.699 -120.803 -1133.1 ENERGY: 2059800 6481.2765 12330.1519 4977.6741 229.3115 -113413.4306 1105.1455 1.5034 0.0000 35232.8923 -53055.4753 308.6887 -88288.3677 -52872.2884 309.3701 -11870.7741 200.3688 456348.0069 25.0096 23.5019 SMD 2059900 -23.8346 -2.656 -15.031 0 0 -13.2017 PRESSURE: 2059900 -11209.8 -184.505 257.794 -184.505 -11487.2 -306.209 233.821 -313.576 -13014 GPRESSURE: 2059900 915.302 -112.445 176.82 -194.097 848.114 -161.007 159.837 -172.25 -753.594 PRESSAVG: 2059900 824.235 152.303 157.086 152.303 432.076 -41.9941 134.571 -49.0167 -1273.57 GPRESSAVG: 2059900 831.576 149.909 148.774 154.428 430.07 -61.8035 137.013 -56.5329 -1274.27 ENERGY: 2059900 6547.8456 12212.2770 5067.4311 240.8741 -113763.6056 1555.8052 1.9295 0.0000 34979.0644 -53158.3786 306.4648 -88137.4430 -52971.2934 308.6288 -11903.6758 336.6074 454852.8187 -5.7540 -4.2074 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2060000 -23.8741 -2.38225 -14.5485 0 0 -46.7952 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2060000 -11944.3 44.2015 10.0948 44.2015 -11818.6 -367.05 -14.3212 -373.253 -13549.6 GPRESSURE: 2060000 605.35 -71.0761 2.24886 161.913 486.957 12.9614 73.8521 -148.164 -1160.24 PRESSAVG: 2060000 653.577 60.1407 23.582 60.1407 405.86 -148.705 -0.643219 -157.55 -1198.83 GPRESSAVG: 2060000 653.739 63.1448 26.6105 51.0774 403.953 -133.133 10.3989 -162.904 -1193.27 TIMING: 2060000 CPU: 47938.5, 0.023052/step Wall: 47938.5, 0.023052/step, 25.2291 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060000 6426.7205 12436.5344 5052.0009 221.5320 -113630.8182 1162.7472 3.3042 0.0000 35130.0984 -53197.8805 307.7881 -88327.9790 -53011.8995 308.5826 -12437.4750 -22.6436 454492.2869 -46.4633 -45.1914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2060000 WRITING COORDINATES TO DCD FILE AT STEP 2060000 WRITING COORDINATES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART VELOCITIES SMD 2060100 -23.6767 -2.14267 -14.3321 0 0 -61.8972 PRESSURE: 2060100 -11297.9 54.121 173.75 54.121 -11415.1 -641.063 146.464 -638.591 -13402.5 GPRESSURE: 2060100 1029.4 -20.0362 51.7031 72.2044 715.641 -328.854 114.517 -214.509 -1200.51 PRESSAVG: 2060100 790.703 84.4299 -17.3002 84.4299 440.68 -127.549 -45.9132 -127.993 -1137.72 GPRESSAVG: 2060100 789.217 78.432 -16.5733 96.7062 438.137 -126.933 -55.5088 -121.034 -1144.72 ENERGY: 2060100 6443.3730 12392.3574 5052.6671 268.3263 -113335.4575 1059.5227 2.8613 0.0000 34981.1805 -53135.1691 306.4833 -88116.3496 -52960.3890 308.4975 -12038.5225 181.5085 454287.9415 31.2225 27.5434 SMD 2060200 -23.4679 -2.01049 -14.4676 0 0 -52.5562 PRESSURE: 2060200 -12017.9 5.78519 -161.439 5.78519 -11734 60.3139 -190.689 60.774 -13834.3 GPRESSURE: 2060200 349.725 -42.9218 140.485 110.383 314.388 -6.84789 88.5419 -101.634 -1531.79 PRESSAVG: 2060200 833.867 161.936 45.5701 161.936 393.868 -110.897 18.5289 -111.951 -1174.72 GPRESSAVG: 2060200 830.497 157.915 48.2571 165.168 395.259 -104.822 28.3171 -115.859 -1170.16 ENERGY: 2060200 6554.3223 12357.0609 5105.0558 236.7087 -113412.4647 934.9790 2.7798 0.0000 35181.7493 -53039.8089 308.2406 -88221.5582 -52860.8043 309.1972 -12528.7275 -289.2241 454499.9981 17.6712 18.5317 LDB: ============= START OF LOAD BALANCING ============== 47987.5 LDB: ============== END OF LOAD BALANCING =============== 47987.5 SMD 2060300 -23.6017 -2.07124 -14.9697 0 0 -17.741 PRESSURE: 2060300 -12040.7 90.1766 148.439 90.1766 -11531.8 45.7468 118.417 33.2316 -13652.1 GPRESSURE: 2060300 463.435 66.5181 204.572 114.165 490.542 -114.155 93.989 32.9252 -1425.04 PRESSAVG: 2060300 641.244 158.337 62.7551 158.337 457.83 -43.5671 30.3821 -48.8699 -1089.45 GPRESSAVG: 2060300 644.001 154.644 62.315 158.853 451.786 -55.1581 20.5943 -54.8322 -1095.8 ENERGY: 2060300 6420.6545 12403.7198 5029.7144 255.2629 -113301.4274 950.9246 3.6285 0.0000 35151.1823 -53086.3405 307.9728 -88237.5228 -52899.5491 309.4562 -12408.2082 -157.0219 455626.4556 3.2067 -0.0045 LDB: ============= START OF LOAD BALANCING ============== 47989.8 LDB: TIME 47989.8 LOAD: AVG 1.5476 MAX 1.59289 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26544 LDB: TIME 47989.8 LOAD: AVG 1.5476 MAX 1.59289 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26544 LDB: ============== END OF LOAD BALANCING =============== 47989.8 SMD 2060400 -23.4645 -2.45419 -15.168 0 0 -4.02998 PRESSURE: 2060400 -10893.3 -36.8295 150.244 -36.8295 -11222.8 214.032 124.714 201.716 -12431.2 GPRESSURE: 2060400 1036.68 -6.224 264.778 48.5061 610.971 227.797 199.093 306.056 -398.911 PRESSAVG: 2060400 641.357 89.6222 35.5323 89.6222 367.731 -55.3211 8.38033 -68.2271 -987.812 GPRESSAVG: 2060400 636.524 108.444 38.6043 80.7336 369.767 -50.9235 9.58473 -65.3098 -984.171 ENERGY: 2060400 6376.9922 12249.7460 4990.7977 251.6823 -113314.4281 1167.6707 2.3001 0.0000 35228.8334 -53046.4056 308.6531 -88275.2390 -52860.9679 309.1151 -11515.7639 416.2455 454507.3212 7.0918 7.3735 SMD 2060500 -23.5746 -2.5952 -15.1064 0 0 -8.38122 PRESSURE: 2060500 -11345.8 -116.742 348.791 -116.742 -11677.8 55.4988 319.126 47.7534 -13117 GPRESSURE: 2060500 303.306 -31.2845 91.8247 41.8025 193.463 -143.147 134.888 -21.0435 -1307.11 PRESSAVG: 2060500 586.127 71.5976 204.432 71.5976 358.07 -62.1176 177.966 -74.051 -979.735 GPRESSAVG: 2060500 586.904 60.2165 201.481 60.6698 363.402 -68.5463 172.644 -71.6892 -983.394 ENERGY: 2060500 6493.2860 12371.3452 4983.8790 251.1459 -113382.2161 1122.2519 2.0947 0.0000 35254.8863 -52903.3272 308.8814 -88158.2135 -52713.5736 308.8604 -12046.8725 -270.1144 455570.7216 -11.8461 -11.0294 SMD 2060600 -23.5899 -2.79755 -14.3869 0 0 -58.4411 PRESSURE: 2060600 -11309.9 -168.328 -156.416 -168.328 -11982.9 -137.595 -179.477 -132.058 -13005.8 GPRESSURE: 2060600 604.835 -135.872 -197.397 -29.7074 140.849 -206.482 13.0865 8.74573 -1102.72 PRESSAVG: 2060600 617.952 -13.1781 91.5156 -13.1781 456.486 -44.2216 66.6064 -47.0808 -1042.13 GPRESSAVG: 2060600 617.751 -15.0245 89.7606 -9.03398 471.287 -37.805 72.0002 -37.77 -1038.17 ENERGY: 2060600 6422.1162 12366.4118 5041.4032 246.0987 -113259.8986 1038.3308 1.2417 0.0000 35166.7697 -52977.5267 308.1094 -88144.2963 -52793.7347 308.7279 -12099.5473 -119.0128 455697.2817 10.7703 16.9551 SMD 2060700 -23.8732 -2.77711 -14.2171 0 0 -70.3045 PRESSURE: 2060700 -11438.1 469.128 509.894 469.128 -11674 -47.2801 480.415 -39.8821 -13097.6 GPRESSURE: 2060700 535.033 504.72 286.353 347.67 588.682 -63.4531 367.035 2.21326 -950.534 PRESSAVG: 2060700 645.788 72.1936 24.9574 72.1936 415.678 -96.9473 -3.60622 -92.846 -1038.31 GPRESSAVG: 2060700 654.704 69.4094 26.5363 78.4369 404.067 -89.2804 0.986596 -102.983 -1032.08 ENERGY: 2060700 6379.7698 12281.0055 5096.9076 240.6175 -113235.5913 1066.6082 1.9560 0.0000 35212.3342 -52956.3926 308.5086 -88168.7267 -52766.8034 308.1652 -12069.8972 57.7272 454892.8880 7.7202 8.8974 SMD 2060800 -23.8783 -2.92083 -14.0253 0 0 -83.7048 PRESSURE: 2060800 -11811.7 245.38 355.572 245.38 -12236.2 56.3903 322.882 66.8141 -12772.7 GPRESSURE: 2060800 713.366 180.327 102.297 148.048 325.164 149.67 252.21 211.295 -599.124 PRESSAVG: 2060800 585.715 120.971 39.122 120.971 391.1 51.5943 4.23497 60.1677 -948.339 GPRESSAVG: 2060800 582.889 129.377 32.1292 114.148 395.457 41.9294 -6.91402 60.4811 -952.108 ENERGY: 2060800 6450.5515 12331.9311 5066.0331 238.4832 -113498.6100 1228.8904 2.2609 0.0000 35268.3004 -52912.1594 308.9989 -88180.4599 -52729.6207 309.0240 -12273.5676 146.4686 454829.4268 9.4920 8.7459 SMD 2060900 -24.1042 -2.88216 -14.5747 0 0 -45.5964 PRESSURE: 2060900 -11668.2 510.922 153.236 510.922 -12366.5 139.422 122.902 156.099 -13529.6 GPRESSURE: 2060900 823.948 161.741 17.2448 485.539 13.2946 102.448 120.862 59.6727 -1138.42 PRESSAVG: 2060900 760.778 119.102 -12.6844 119.102 354.039 -2.46046 -46.6574 8.61622 -979.751 GPRESSAVG: 2060900 757.843 111.334 -11.8829 121.969 349.986 -5.66656 -37.7991 15.7045 -979.98 ENERGY: 2060900 6480.4001 12318.5163 5040.2336 240.4755 -113363.5032 1216.9659 2.0678 0.0000 35185.6305 -52879.2135 308.2746 -88064.8441 -52690.9961 309.6869 -12521.4630 -100.3937 454702.6768 45.0217 42.6164 SMD 2061000 -23.7057 -3.23656 -14.9629 0 0 -18.6985 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2061000 -11471.3 246.275 -134.803 246.275 -11776.3 -158.968 -159.153 -149.995 -12986.3 GPRESSURE: 2061000 653.327 176.745 -74.8705 120.331 525.451 -124.526 -6.27499 158.557 -744.194 PRESSAVG: 2061000 695.113 85.1428 147.689 85.1428 452.93 -1.28559 122.294 12.8525 -1256.24 GPRESSAVG: 2061000 690.183 94.2267 147.292 89.048 448.145 -0.166148 124.702 17.4066 -1255.44 TIMING: 2061000 CPU: 47961.6, 0.0231738/step Wall: 47961.6, 0.0231738/step, 25.356 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2061000 6428.8728 12311.4215 5029.2645 244.3403 -113482.5825 1292.6902 1.6282 0.0000 35334.3963 -52839.9687 309.5780 -88174.3650 -52654.7301 309.4624 -12077.9678 144.8613 454570.3923 -36.0668 -39.0365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2061000 WRITING COORDINATES TO DCD FILE AT STEP 2061000 WRITING COORDINATES TO RESTART FILE AT STEP 2061000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2061000 FINISHED WRITING RESTART VELOCITIES SMD 2061100 -23.5734 -3.15632 -15.3998 0 -0 11.5871 PRESSURE: 2061100 -11071.5 -103.461 351.301 -103.461 -11303.7 75.5169 322.325 84.0841 -13894.6 GPRESSURE: 2061100 823.029 -1.27664 217.004 7.42787 564.596 68.6369 332.446 141.039 -1602.86 PRESSAVG: 2061100 731.068 -7.7439 39.3893 -7.7439 467.31 -89.0435 13.6957 -80.6803 -1135.81 GPRESSAVG: 2061100 736.816 -6.09702 48.0906 -7.03527 464.592 -81.2882 10.8714 -89.0912 -1135.18 ENERGY: 2061100 6446.4604 12240.6657 5032.0676 246.9234 -113412.9480 1210.6712 2.2040 0.0000 35254.5023 -52979.4533 308.8780 -88233.9557 -52793.0537 309.4681 -12089.9631 -71.7463 454828.5876 20.8576 22.0761 SMD 2061200 -23.8992 -2.70121 -15.346 0 -0 7.77957 PRESSURE: 2061200 -11506.1 63.4758 131.216 63.4758 -11746.6 -381.194 108.229 -377.206 -13560.7 GPRESSURE: 2061200 425.079 150.454 69.5067 144.051 512.205 -213.973 15.4364 -208.64 -1160.86 PRESSAVG: 2061200 729.395 68.0356 114.717 68.0356 389.112 -37.1683 86.7389 -31.9499 -1179.73 GPRESSAVG: 2061200 730.863 60.5739 109.807 68.2659 402.332 -50.5533 88.2424 -26.3909 -1191.95 ENERGY: 2061200 6395.1998 12421.9448 5005.6148 233.1327 -113359.9995 1115.3457 0.9514 0.0000 35347.0548 -52840.7555 309.6889 -88187.8103 -52651.2033 309.4798 -12271.1158 -74.5245 454115.7157 -20.4089 -19.5866 SMD 2061300 -23.8147 -2.55599 -15.2035 0 0 -2.18827 PRESSURE: 2061300 -11375.5 -11.4011 -175.521 -11.4011 -11704.8 -216.629 -195.663 -203.443 -13416.3 GPRESSURE: 2061300 753.91 -10.123 -324.801 -79.605 566.931 -139.042 -392.518 -83.2867 -1154.45 PRESSAVG: 2061300 663.151 14.3353 19.5783 14.3353 367.473 -35.6211 -2.06166 -25.7608 -1098.11 GPRESSAVG: 2061300 656.815 19.2998 11.6313 7.95308 369.206 -14.9548 0.151821 -37.0045 -1092.03 ENERGY: 2061300 6322.8780 12407.6939 5016.0413 231.6876 -113318.2171 1218.5811 1.8650 0.0000 35318.7168 -52800.7534 309.4406 -88119.4702 -52610.5525 310.6003 -12165.5169 55.4621 454474.7564 -22.4942 -22.0036 SMD 2061400 -23.8653 -2.84703 -15.0971 0 0 -9.6483 PRESSURE: 2061400 -11509.3 -161.721 152.63 -161.721 -12253.3 -137.902 135.182 -123.527 -14076.8 GPRESSURE: 2061400 688.856 -32.7214 92.3645 -39.9337 71.3566 49.4058 145.784 98.8654 -1844.45 PRESSAVG: 2061400 690.526 -4.44066 177.686 -4.44066 406.555 40.0471 162.247 52.2323 -1111.7 GPRESSAVG: 2061400 695.335 -7.91864 191.384 3.4561 394.763 19.9629 163.863 63.3824 -1110.06 ENERGY: 2061400 6424.5688 12345.6257 5051.8083 246.8026 -113225.0794 1085.1960 1.1324 0.0000 35235.6903 -52834.2552 308.7132 -88069.9454 -52645.4288 309.6798 -12613.0995 -361.4110 455297.7587 -4.8731 -6.6524 SMD 2061500 -23.9578 -2.97992 -14.9425 0 0 -20.4635 PRESSURE: 2061500 -11300.3 28.2393 82.1847 28.2393 -12116.6 -269.635 57.3709 -266.444 -13527 GPRESSURE: 2061500 959.971 98.359 189.447 23.0212 305.832 -112.927 184.108 -215.242 -1235.15 PRESSAVG: 2061500 767.054 21.5715 136.339 21.5715 426.271 81.3012 111.954 90.2533 -1112.25 GPRESSAVG: 2061500 768.259 20.0596 127.101 8.27966 426.319 80.8538 113.099 88.6543 -1112.69 ENERGY: 2061500 6477.0570 12215.7713 5053.8665 240.0682 -113369.5166 1190.8704 1.4549 0.0000 35338.5851 -52851.8430 309.6147 -88190.4282 -52670.5017 309.9060 -12314.6536 10.2181 454957.1134 27.0234 27.2954 SMD 2061600 -23.7125 -2.68785 -14.6447 0 0 -41.2251 PRESSURE: 2061600 -11215.7 -220.751 -353.673 -220.751 -11446.4 142.879 -379.308 150.612 -13288.4 GPRESSURE: 2061600 903.811 -204.34 -51.2852 -126.083 761.775 104.043 -127.416 303.55 -1160.12 PRESSAVG: 2061600 813.466 49.3038 127.022 49.3038 339.327 39.8925 100.63 46.9895 -1173.24 GPRESSAVG: 2061600 807.481 51.36 136.327 49.2182 339.003 46.1863 97.1691 35.2201 -1168.35 ENERGY: 2061600 6383.2655 12242.1440 5047.5265 255.3753 -113308.1637 1080.2058 1.9380 0.0000 35475.6926 -52822.0161 310.8160 -88297.7087 -52630.2753 309.3992 -11983.4823 168.4874 454883.8629 -6.8157 -7.2899 SMD 2061700 -23.6944 -2.12426 -14.7531 0 0 -33.7567 PRESSURE: 2061700 -11831.7 154.417 -81.9103 154.417 -11490.9 47.4123 -106.555 58.7511 -13763.2 GPRESSURE: 2061700 271.924 29.1006 -32.6933 237.482 145.212 112.824 7.29846 40.9581 -1657.08 PRESSAVG: 2061700 751.346 45.7322 58.0657 45.7322 495.55 -43.5909 31.0032 -34.1317 -1173.68 GPRESSAVG: 2061700 749.437 40.1507 54.9664 56.1432 497.395 -43.3954 25.2941 -32.5653 -1177.29 ENERGY: 2061700 6359.4469 12307.7604 5046.2727 267.8564 -113123.6952 1033.6204 1.5572 0.0000 35367.7786 -52739.4028 309.8705 -88107.1814 -52553.3037 310.9704 -12361.9391 -413.3139 455080.0545 24.4054 23.1820 SMD 2061800 -23.7312 -1.89525 -14.709 0 0 -36.8949 PRESSURE: 2061800 -11062.1 416.165 304.755 416.165 -12029.4 -72.7544 277.406 -57.3641 -13429 GPRESSURE: 2061800 930.488 277.457 228.192 152.055 112.785 -121.916 36.5927 -141.325 -1036.61 PRESSAVG: 2061800 777.935 140.732 66.5322 140.732 463.56 -113.491 39.4007 -100.951 -1190.25 GPRESSAVG: 2061800 785.254 146.436 71.4252 133.054 466.222 -111.859 27.1599 -92.6836 -1188.79 ENERGY: 2061800 6393.8770 12244.7548 5062.5984 243.0865 -113384.3022 1258.3551 2.6741 0.0000 35485.7320 -52693.2242 310.9039 -88178.9563 -52505.9200 310.7474 -12173.4805 2.2218 454780.3286 17.0827 20.8964 SMD 2061900 -23.5792 -1.57436 -14.9224 0 0 -22.1392 PRESSURE: 2061900 -11666.6 54.7583 145.924 54.7583 -11742.7 -108.315 118.073 -108.331 -13097.6 GPRESSURE: 2061900 729.34 102.492 280.606 123.628 496.131 -218.956 44.0428 -291.48 -820.11 PRESSAVG: 2061900 798.091 105.987 92.877 105.987 430.312 -39.4967 63.0794 -30.5016 -1200.87 GPRESSAVG: 2061900 804.389 102.455 85.4873 109.599 431.711 -50.5484 71.0783 -24.1955 -1204.95 ENERGY: 2061900 6393.8871 12316.2148 5010.5691 238.2846 -113439.3766 1315.1591 2.2006 0.0000 35379.7016 -52783.3596 309.9749 -88163.0612 -52598.7393 310.5725 -12168.9873 135.1205 455346.8225 9.1760 10.3843 SMD 2062000 -23.3025 -1.5115 -15.1987 0 0 -3.00955 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2062000 -11962.3 -460.627 389.811 -460.627 -11825.5 -306.188 365.329 -304.134 -13916 GPRESSURE: 2062000 310.261 15.2401 353.974 -305.472 328.726 -194.516 323.651 -197.932 -1538.62 PRESSAVG: 2062000 694.964 47.0306 164.944 47.0306 418.427 -76.364 141.227 -76.442 -1212.69 GPRESSAVG: 2062000 688.106 45.1867 170.57 61.0682 419.099 -61.1384 143.21 -100.168 -1211.87 TIMING: 2062000 CPU: 47984.8, 0.0231583/step Wall: 47984.8, 0.0231583/step, 25.3326 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2062000 6325.6531 12413.8154 5029.7762 266.2423 -113294.4587 1145.7418 2.1494 0.0000 35267.1342 -52843.9463 308.9887 -88111.0805 -52658.7917 310.0568 -12567.9339 -299.8785 455463.1167 -33.0989 -34.8883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2062000 WRITING COORDINATES TO DCD FILE AT STEP 2062000 WRITING COORDINATES TO RESTART FILE AT STEP 2062000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2062000 FINISHED WRITING RESTART VELOCITIES SMD 2062100 -23.5016 -1.71943 -15.4994 0 -0 17.8134 PRESSURE: 2062100 -11151.8 255.212 126.627 255.212 -11002.3 -549.492 105.647 -553.509 -13156.6 GPRESSURE: 2062100 1082.23 117.935 180.122 154.399 1222.43 -379.222 94.6853 -289.87 -1017 PRESSAVG: 2062100 716.398 -87.9405 66.4103 -87.9405 454.151 -35.325 41.2577 -34.9824 -1134.74 GPRESSAVG: 2062100 718.587 -77.617 62.3819 -94.4945 462.624 -40.7462 48.0816 -26.4364 -1141.18 ENERGY: 2062100 6356.0009 12317.5319 5041.4227 253.0754 -113559.8965 1398.5404 1.5557 0.0000 35350.8036 -52840.9660 309.7218 -88191.7696 -52659.4345 310.6649 -11770.2627 429.2190 455351.8270 11.9359 13.3448 SMD 2062200 -23.5548 -1.7144 -15.8787 0 -0 44.101 PRESSURE: 2062200 -11556.2 -45.1504 -36.4989 -45.1504 -12216.9 -135.503 -58.4017 -139.02 -13810.2 GPRESSURE: 2062200 376.136 -151.146 92.5067 -197.082 5.03135 -91.3918 79.4956 -58.9414 -1678.75 PRESSAVG: 2062200 641.31 36.4024 22.6711 36.4024 577.476 -128.408 1.70202 -133.335 -1225.76 GPRESSAVG: 2062200 642.303 35.2521 34.0622 34.106 570.341 -122.826 0.389677 -138.487 -1226.78 ENERGY: 2062200 6395.7781 12338.9544 5054.9603 255.1938 -113203.0850 998.7259 1.7917 0.0000 35218.7747 -52938.9060 308.5650 -88157.6807 -52751.0040 309.6537 -12527.7748 -432.5261 456307.5445 -2.3260 -4.7133 SMD 2062300 -23.1598 -1.55072 -16.0736 0 -0 57.5673 PRESSURE: 2062300 -11311.2 14.3306 -358.973 14.3306 -11679.2 -358.233 -379.847 -360.7 -13575.5 GPRESSURE: 2062300 749.374 -141.956 -155.723 -124.822 601.005 -292.041 -152.578 -243.591 -1301.53 PRESSAVG: 2062300 743.979 -31.8354 42.721 -31.8354 527.056 -82.2322 23.3166 -82.5368 -1290.31 GPRESSAVG: 2062300 738.972 -34.4974 32.7089 -22.519 517.806 -98.695 18.6735 -72.0447 -1276.57 ENERGY: 2062300 6371.1244 12373.2301 5097.8950 264.6758 -113671.6460 1326.6716 1.3200 0.0000 35281.0612 -52955.6679 309.1107 -88236.7291 -52766.1474 309.2533 -12188.6418 16.2816 454774.5759 -6.4254 -6.5979 SMD 2062400 -23.3579 -2.06674 -16.4882 0 -0 86.3034 PRESSURE: 2062400 -11200.8 -118.227 41.464 -118.227 -11971.6 -88.5318 13.4342 -89.4157 -13535.1 GPRESSURE: 2062400 766.012 -170.659 62.0786 -81.0404 426.912 -127.681 26.5215 -279.778 -1295.95 PRESSAVG: 2062400 749.581 6.92799 -23.4427 6.92799 565.885 -155.815 -47.1216 -157.358 -1235.48 GPRESSAVG: 2062400 750.545 1.12289 -25.555 3.94817 567.152 -145.917 -49.0366 -165.935 -1236.02 ENERGY: 2062400 6343.3034 12215.5549 5051.0933 259.9641 -113447.1410 1134.8276 2.0876 0.0000 35469.5370 -52970.7731 310.7620 -88440.3101 -52780.8964 309.7775 -12235.8211 -34.3430 454882.8846 26.6618 27.2253 SMD 2062500 -23.5057 -2.87627 -16.7154 0 -0 102.02 PRESSURE: 2062500 -11563.7 -331.123 -112.283 -331.123 -12170.1 148.873 -147.197 140.778 -13814.4 GPRESSURE: 2062500 655.688 -261.224 -224.149 -106.291 -36.5009 132.885 -36.5755 92.4533 -1653.93 PRESSAVG: 2062500 813.709 -72.8542 94.9195 -72.8542 413.199 57.0632 63.0068 53.1535 -1265.09 GPRESSAVG: 2062500 814.854 -66.7219 93.511 -78.6013 416.087 60.1249 63.9708 64.3977 -1273.74 ENERGY: 2062500 6443.7827 12292.9711 5075.0595 253.6602 -113433.4812 1071.7959 2.7641 0.0000 35361.7998 -52931.6479 309.8181 -88293.4477 -52751.3434 309.7468 -12516.0681 -344.9158 456020.1452 -12.7280 -14.2663 SMD 2062600 -24.3691 -3.74585 -16.888 0 -0 113.942 PRESSURE: 2062600 -10783.7 -78.1157 373.514 -78.1157 -11680.8 63.8491 337.573 52.2606 -12785.1 GPRESSURE: 2062600 1067.71 -37.6704 118.548 28.0316 423.248 -107.098 283.074 72.5575 -621.224 PRESSAVG: 2062600 700.43 -16.8347 74.7398 -16.8347 432.441 -27.6315 39.8534 -39.085 -1149.32 GPRESSAVG: 2062600 699.282 -12.2095 75.4764 -17.6727 435.845 -31.8435 47.6427 -40.1063 -1147.63 ENERGY: 2062600 6419.4895 12290.3485 5075.4928 235.5771 -113193.1598 1164.1326 2.2810 0.0000 35115.1494 -52890.6889 307.6571 -88005.8383 -52698.6600 309.0788 -11749.8882 289.9115 455581.8184 -5.4842 -4.1668 SMD 2062700 -25.2194 -4.36751 -16.7481 0 -0 104.153 PRESSURE: 2062700 -11826.3 -86.1758 84.3392 -86.1758 -12200.5 256.73 80.8971 248.012 -13896.3 GPRESSURE: 2062700 344.454 -90.9926 117.754 -14.0864 -70.5782 303.614 152.255 213.121 -1550.49 PRESSAVG: 2062700 747.673 -23.5323 100.815 -23.5323 492.548 -36.1649 73.8557 -46.7567 -1180.38 GPRESSAVG: 2062700 752.331 -35.5985 105.489 -18.5431 492.301 -43.1844 74.259 -50.2066 -1173.77 ENERGY: 2062700 6385.6861 12363.7914 5051.3010 243.6061 -113429.7735 1108.2852 1.0076 0.0000 35194.1729 -53081.9232 308.3495 -88276.0961 -52885.8991 309.2019 -12641.0182 -425.5364 455719.1666 19.9488 23.6201 SMD 2062800 -24.7417 -4.11307 -16.3453 0 -0 76.0971 PRESSURE: 2062800 -11843.6 -465.68 230.219 -465.68 -11448.2 106.11 209.44 110.411 -12959.3 GPRESSURE: 2062800 638.632 -189.953 206.944 -333.239 757.496 227.385 -40.249 -182.35 -486.341 PRESSAVG: 2062800 552.572 26.9679 115.82 26.9679 459.133 -26.3919 110.351 -29.6958 -1094.66 GPRESSAVG: 2062800 557.174 32.449 115.207 27.2614 449.896 -12.0973 110.914 -33.9915 -1095.58 ENERGY: 2062800 6361.9935 12273.7773 5059.4732 262.0047 -113671.7074 1313.6717 1.3415 0.0000 35288.7040 -53110.7415 309.1777 -88399.4455 -52922.1192 309.2835 -12083.7127 303.2623 455474.4788 -27.6525 -29.5046 SMD 2062900 -24.3614 -3.63591 -16.1244 0 -0 60.6848 PRESSURE: 2062900 -11832.3 -39.4639 380.242 -39.4639 -11217 105.52 347.012 116.084 -13785.6 GPRESSURE: 2062900 488.535 10.0054 378.029 -111.31 825.669 92.7387 265.564 49.695 -1570.61 PRESSAVG: 2062900 527.291 83.6373 142.217 83.6373 719.862 8.92105 115.206 13.3694 -1170.42 GPRESSAVG: 2062900 527.041 86.8856 132.294 85.6202 715.751 12.7291 113.813 11.6734 -1174.94 ENERGY: 2062900 6319.4571 12244.2786 5020.1405 253.5492 -113455.2033 1128.8760 2.4882 0.0000 35289.2240 -53197.1898 309.1822 -88486.4138 -53006.7103 309.2369 -12278.3056 -85.4671 455928.3833 25.5773 22.6162 SMD 2063000 -24.0382 -3.4309 -15.9559 0 -0 48.9068 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2063000 -11571.8 59.1141 222.133 59.1141 -10985.4 253.891 190 263.443 -13276.6 GPRESSURE: 2063000 867.164 25.5699 211.386 68.7754 866.808 68.3235 383.038 111.811 -1295.28 PRESSAVG: 2063000 637.655 23.3132 104.402 23.3132 531.923 177.086 68.5173 185.55 -1135.38 GPRESSAVG: 2063000 629.436 26.3956 114.632 11.7801 538.832 167.905 66.0637 190.089 -1131.36 TIMING: 2063000 CPU: 48008, 0.0232121/step Wall: 48008, 0.0232121/step, 25.385 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2063000 6413.3858 12323.2038 5024.7779 249.0567 -113403.3047 1233.2582 3.1425 0.0000 34929.9822 -53226.4976 306.0348 -88156.4798 -53050.0747 308.1658 -11944.6067 146.2304 455324.1221 11.4008 12.3037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2063000 WRITING COORDINATES TO DCD FILE AT STEP 2063000 WRITING COORDINATES TO RESTART FILE AT STEP 2063000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2063000 FINISHED WRITING RESTART VELOCITIES SMD 2063100 -23.9877 -3.41164 -15.8751 0 -0 43.2248 PRESSURE: 2063100 -11932.3 114.976 15.9651 114.976 -11256.5 102.353 -6.15019 96.0493 -13295.6 GPRESSURE: 2063100 774.139 -3.66958 251.783 22.8779 574.718 94.2836 225.688 159.725 -784.949 PRESSAVG: 2063100 648.579 -34.1789 176.908 -34.1789 466.149 -31.686 147.781 -29.6467 -1073.16 GPRESSAVG: 2063100 657.013 -39.4611 166.153 -35.3029 475.101 -31.5825 156.125 -29.0258 -1078.85 ENERGY: 2063100 6356.1200 12251.4142 5016.1920 251.9430 -113575.9714 1285.8398 1.7029 0.0000 35173.8103 -53238.9491 308.1711 -88412.7594 -53048.6562 308.1945 -12161.4483 187.9696 455859.5007 13.8551 17.7540 SMD 2063200 -23.9017 -3.07112 -16.118 0 -0 60.0294 PRESSURE: 2063200 -11741.1 -191.119 228.387 -191.119 -11446.7 -28.7777 211.208 -40.9656 -13684.2 GPRESSURE: 2063200 691.693 63.7939 162.099 -189.48 340.025 -50.2108 133.975 93.64 -1063.13 PRESSAVG: 2063200 536.267 -121.225 136.159 -121.225 388.953 32.2205 115.695 18.1174 -991.635 GPRESSAVG: 2063200 529.267 -117.716 139.256 -114.281 386.84 43.8206 113.293 16.3037 -990.94 ENERGY: 2063200 6441.1360 12282.5448 5039.2040 265.5738 -113571.0008 1208.9813 1.5745 0.0000 35099.7501 -53232.2364 307.5222 -88331.9865 -53046.0881 308.1229 -12290.6554 -10.4722 456252.3530 -22.1379 -24.9443 SMD 2063300 -24.0059 -2.83305 -16.1558 0 -0 62.5861 PRESSURE: 2063300 -12324.7 -171.587 -84.2691 -171.587 -11676.6 -29.5943 -103.904 -47.5131 -13448.6 GPRESSURE: 2063300 226.299 -335.821 -78.218 -158.191 489.564 -49.0027 -63.8499 -269.674 -1085.48 PRESSAVG: 2063300 591.956 -80.5263 78.8649 -80.5263 450.968 -27.0301 58.7714 -44.8841 -966.197 GPRESSAVG: 2063300 592.877 -74.8426 79.9817 -75.0894 460.509 -38.5723 46.0789 -40.9435 -975.518 ENERGY: 2063300 6471.5214 12148.5641 5047.6074 234.4890 -113521.4890 1223.4085 2.4034 0.0000 35185.8845 -53207.6106 308.2768 -88393.4951 -53017.9181 308.2932 -12483.3090 -123.2059 456058.4287 25.5756 25.9562 SMD 2063400 -23.8162 -2.61738 -16.1953 0 -0 65.2644 PRESSURE: 2063400 -11329.8 251.516 634.182 251.516 -12551.5 -107.18 619.293 -122.65 -13379.5 GPRESSURE: 2063400 1010.99 160.87 320.099 110.882 11.9145 -167.294 470.287 -132.153 -1131.18 PRESSAVG: 2063400 589.213 -33.9376 83.7483 -33.9376 396.267 -18.557 68.2995 -35.806 -1028.76 GPRESSAVG: 2063400 594.457 -36.8594 81.8894 -43.5625 393.645 -17.2363 80.4692 -36.0168 -1023.98 ENERGY: 2063400 6374.3628 12313.9104 5072.2600 248.8261 -113533.2230 1140.1168 2.2061 0.0000 35259.0304 -53122.5105 308.9177 -88381.5409 -52935.9384 308.9241 -12420.2614 -36.0930 455467.6098 -14.4269 -11.9607 SMD 2063500 -23.6823 -2.37662 -16.318 0 -0 73.7166 PRESSURE: 2063500 -11994.4 -199.203 224.943 -199.203 -11811.3 23.5925 217.637 1.07404 -12955.2 GPRESSURE: 2063500 713.658 -157.715 170.138 -126.357 379.553 57.8709 28.286 -74.7301 -981.607 PRESSAVG: 2063500 603.856 -73.4169 92.6303 -73.4169 390.19 -14.8078 81.9318 -37.1665 -986.438 GPRESSAVG: 2063500 598.169 -78.8259 92.8015 -73.3953 379.151 -9.78988 77.7117 -41.916 -981.414 ENERGY: 2063500 6398.5410 12344.2798 5122.3295 272.0712 -113666.5209 1119.6574 1.8042 0.0000 35261.9648 -53145.8728 308.9434 -88407.8377 -52959.8028 309.2135 -12253.6376 37.2012 455408.0020 2.5359 -1.3644 SMD 2063600 -23.1413 -1.90996 -16.3896 0 -0 78.622 PRESSURE: 2063600 -11172.8 -277.506 245.44 -277.506 -11621.3 166.817 232.089 136.011 -12846.6 GPRESSURE: 2063600 1073.64 -22.9984 155.461 -174.82 568.794 167.438 -29.5157 -23.0889 -868.551 PRESSAVG: 2063600 705.36 -95.9649 143.666 -95.9649 365.326 21.2014 134.294 -6.10318 -1001.37 GPRESSAVG: 2063600 708.941 -93.4728 149.44 -85.4324 362.555 27.4604 133.369 -3.9481 -1011.45 ENERGY: 2063600 6361.7014 12341.0161 5067.6440 251.9966 -113618.1622 1187.6809 2.9671 0.0000 35164.4471 -53240.7089 308.0890 -88405.1560 -53044.4227 309.2589 -11880.2113 257.9598 455125.9643 23.1062 20.0147 SMD 2063700 -23.1287 -1.69162 -15.919 0 -0 45.8548 PRESSURE: 2063700 -11330.2 -107.377 240.759 -107.377 -12077.7 -171.517 226.124 -195.666 -12912.3 GPRESSURE: 2063700 623.011 -147.268 117.388 89.3634 31.4306 -82.9418 49.5723 -255.744 -1040.17 PRESSAVG: 2063700 643.319 -35.1284 155.69 -35.1284 329.806 110.879 143.106 83.0868 -1019.04 GPRESSAVG: 2063700 636.459 -33.6691 145.909 -47.5282 332.466 101.867 150.758 80.423 -1011.18 ENERGY: 2063700 6440.9224 12359.7385 5102.7083 243.2610 -113719.0412 1174.6070 1.7685 0.0000 35251.1869 -53144.8486 308.8490 -88396.0355 -52953.2217 308.7865 -12106.7320 -128.5754 456150.7715 -15.3051 -14.0863 SMD 2063800 -23.3569 -1.76886 -14.9441 0 0 -21.9451 PRESSURE: 2063800 -11578.4 -13.9426 -156.942 -13.9426 -11710.5 -144.829 -169.37 -176.256 -12750.9 GPRESSURE: 2063800 715.327 12.0493 -184.008 179.903 515.1 -50.585 -116.626 -205.054 -653.985 PRESSAVG: 2063800 715.236 5.30804 152.361 5.30804 372.71 13.6089 137.414 -16.1773 -1047.36 GPRESSAVG: 2063800 710.288 5.40952 159.898 -2.23564 377.194 15.4271 129.576 -16.8376 -1037.63 ENERGY: 2063800 6433.2850 12339.0502 5032.3587 255.6920 -113845.5610 1283.9949 2.4170 0.0000 35318.1691 -53180.5942 309.4358 -88498.7633 -52996.4689 309.7120 -12013.2821 192.1474 454470.7116 13.5285 16.6167 SMD 2063900 -23.6781 -2.56694 -14.8374 0 0 -29.4321 PRESSURE: 2063900 -11697.3 -9.44229 263.285 -9.44229 -11523.6 409.728 243.518 389.567 -12485.2 GPRESSURE: 2063900 666.424 -2.94683 164.359 165.804 864.757 317.164 98.6802 487.26 -503.597 PRESSAVG: 2063900 617.122 -36.1798 39.1241 -36.1798 482.531 209.676 22.7696 184.618 -1133.63 GPRESSAVG: 2063900 629.367 -43.7554 42.5628 -34.5105 475.6 208.248 16.8109 182.749 -1137.12 ENERGY: 2063900 6403.2512 12219.6711 5043.7502 236.1257 -113447.7384 1154.3963 2.1548 0.0000 35263.2620 -53125.1272 308.9548 -88388.3892 -52935.5240 309.7984 -11902.0286 342.5281 454485.0886 -11.3241 -10.7184 SMD 2064000 -23.3511 -3.24088 -14.6476 0 0 -42.688 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2064000 -11864 -166.671 68.6646 -166.671 -11683.7 27.2301 47.1884 20.0886 -13182.4 GPRESSURE: 2064000 748.382 -193.227 -0.30299 -113.956 573.789 131.854 70.7415 3.2389 -738.693 PRESSAVG: 2064000 569.499 25.4506 52.1178 25.4506 491.293 -6.12825 32.6851 -16.9098 -1149.76 GPRESSAVG: 2064000 564.331 27.6914 54.0659 37.6931 496.079 -6.17184 42.7926 -7.39661 -1146.36 TIMING: 2064000 CPU: 48031.1, 0.0231438/step Wall: 48031.1, 0.0231438/step, 25.3038 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2064000 6383.2503 12389.8600 5107.9425 253.7139 -113785.6533 1220.8591 1.5750 0.0000 35391.2958 -53037.1567 310.0765 -88428.4525 -52856.9666 309.2295 -12243.3730 194.4926 453976.8769 -29.6572 -28.6485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2064000 WRITING COORDINATES TO DCD FILE AT STEP 2064000 WRITING COORDINATES TO RESTART FILE AT STEP 2064000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2064000 FINISHED WRITING RESTART VELOCITIES SMD 2064100 -23.2437 -2.79429 -15.1361 0 0 -8.81426 PRESSURE: 2064100 -12261.4 -72.8339 263.116 -72.8339 -11892.8 -46.7124 242.65 -63.173 -13154.7 GPRESSURE: 2064100 224.82 104.778 4.88455 -50.6082 104.868 -64.3741 -71.9857 -99.4136 -1072.36 PRESSAVG: 2064100 542.061 41.4881 153.64 41.4881 488.7 -65.7249 133.729 -78.8811 -1099.03 GPRESSAVG: 2064100 545.21 44.5495 142.323 46.1094 477.341 -73.8498 130.03 -83.8999 -1096.62 ENERGY: 2064100 6512.7557 12300.6740 5075.8721 244.1644 -113459.3440 918.9010 2.4911 0.0000 35324.0424 -53080.4433 309.4873 -88404.4857 -52896.8472 308.8504 -12436.3268 -247.5588 455237.5960 -22.7560 -24.6881 SMD 2064200 -23.0333 -1.88215 -15.5155 0 -0 17.4719 PRESSURE: 2064200 -12268.5 -42.0472 482.115 -42.0472 -12121.7 -289.913 455.293 -302.584 -13559.5 GPRESSURE: 2064200 115.831 135.611 427.027 146.616 -163.254 -232.348 266.152 -296.654 -1562.01 PRESSAVG: 2064200 535.707 52.2355 37.0537 52.2355 407.487 -141.056 13.0628 -153.554 -1006.39 GPRESSAVG: 2064200 530.249 36.4089 38.321 46.624 411.916 -123.124 20.7954 -163.963 -1017.23 ENERGY: 2064200 6423.9565 12330.9717 5081.2473 269.4504 -113328.4492 941.6835 2.1000 0.0000 35194.0662 -53084.9736 308.3485 -88279.0397 -52897.3428 309.6304 -12649.8986 -536.4766 455599.0244 -21.0643 -25.0226 LDB: ============= START OF LOAD BALANCING ============== 48080.2 LDB: ============== END OF LOAD BALANCING =============== 48080.2 SMD 2064300 -23.0951 -2.13599 -15.5818 0 -0 22.012 PRESSURE: 2064300 -10996.6 -293.659 280.595 -293.659 -11161.3 -46.7837 249.942 -50.8715 -12594.8 GPRESSURE: 2064300 1157.33 -136.725 -58.0304 107.915 978.63 -316.851 32.8015 -310.08 -384.379 PRESSAVG: 2064300 590.381 18.6154 140.036 18.6154 468.816 -36.1457 111.069 -46.5237 -957.304 GPRESSAVG: 2064300 595.019 33.7093 139.081 15.5892 475.506 -53.2368 115.898 -30.1963 -954.595 ENERGY: 2064300 6381.4753 12422.1515 5006.3407 241.1301 -113692.1374 1334.3944 2.3410 0.0000 35205.8806 -53098.4239 308.4520 -88304.3045 -52911.5459 309.4685 -11584.2193 583.8607 454947.1722 33.9641 38.6436 LDB: ============= START OF LOAD BALANCING ============== 48082.4 LDB: TIME 48082.4 LOAD: AVG 1.53671 MAX 1.58434 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25383 LDB: TIME 48082.4 LOAD: AVG 1.53671 MAX 1.58434 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25383 LDB: ============== END OF LOAD BALANCING =============== 48082.5 SMD 2064400 -23.5595 -2.67033 -15.1775 0 0 -6.14668 PRESSURE: 2064400 -11842.3 54.6324 -70.9762 54.6324 -11484 146.922 -98.9357 140.048 -13224.6 GPRESSURE: 2064400 402.621 -154.078 -1.02389 38.2636 590.145 -28.7861 -142.173 66.1026 -932.666 PRESSAVG: 2064400 586.919 -18.6842 141.376 -18.6842 406.335 27.6342 115.178 22.9251 -951.79 GPRESSAVG: 2064400 586.829 -14.7025 153.533 -16.1149 405.304 33.3973 120.847 19.1432 -952.4 ENERGY: 2064400 6491.9969 12216.2864 5078.5954 241.4186 -113553.0387 1211.1320 2.3043 0.0000 35215.2602 -53096.0449 308.5342 -88311.3051 -52914.3513 308.5085 -12183.6308 20.0334 454989.5581 13.8212 13.2447 SMD 2064500 -23.407 -3.28815 -15.7119 0 -0 30.9087 PRESSURE: 2064500 -12157.5 389.074 31.1006 389.074 -12037.4 236.941 1.57709 226.991 -13044.8 GPRESSURE: 2064500 383.051 78.6333 22.9743 101.944 90.8656 99.0653 -9.42487 140.502 -852.129 PRESSAVG: 2064500 539.351 43.5924 64.4534 43.5924 471.45 121.31 35.0727 115.293 -1016.55 GPRESSAVG: 2064500 547.336 32.3962 55.5984 38.8407 468.999 133.971 16.1113 111.549 -1016.47 ENERGY: 2064500 6485.4467 12246.0769 5018.9449 241.1989 -113580.7742 1162.1941 3.0409 0.0000 35347.6484 -53076.2234 309.6941 -88423.8717 -52889.2093 309.7616 -12413.2590 -126.0708 454253.1667 -1.9180 -0.0454 SMD 2064600 -23.4962 -3.84908 -15.8073 0 -0 37.467 PRESSURE: 2064600 -11694.8 -74.9641 328.604 -74.9641 -11808.2 94.6445 293.042 100.174 -13163.9 GPRESSURE: 2064600 912.185 49.7814 168.962 66.1525 714.627 86.9843 32.8744 173.027 -750.417 PRESSAVG: 2064600 649.765 -11.6305 83.4253 -11.6305 620.734 122.445 53.2143 123.368 -1157.64 GPRESSAVG: 2064600 644.403 2.63168 83.3031 -8.38434 623.27 121.316 50.4907 123.395 -1153.01 ENERGY: 2064600 6566.8304 12247.1923 5090.1588 259.4870 -113713.2890 1303.0445 2.9799 0.0000 35116.8594 -53126.7366 307.6721 -88243.5960 -52939.9767 309.6142 -12222.3034 292.1316 453740.0171 37.6210 38.2227 SMD 2064700 -23.7612 -3.8979 -16.0409 0 -0 53.6279 PRESSURE: 2064700 -12010.8 -68.3539 451.29 -68.3539 -12432.7 175.524 421.516 182.659 -12822.3 GPRESSURE: 2064700 366.155 222.397 368.029 182.266 -108.141 258.881 282.048 75.4469 -923.194 PRESSAVG: 2064700 579 8.88438 21.2453 8.88438 422.699 131.163 -10.5762 136.058 -950.393 GPRESSAVG: 2064700 578.66 2.06167 26.8784 16.8596 412.873 120.523 3.7245 141.294 -953.379 ENERGY: 2064700 6539.9054 12303.4645 4987.5899 227.1817 -113535.7740 1058.6752 1.6070 0.0000 35376.3572 -53040.9930 309.9456 -88417.3503 -52856.1534 309.4715 -12421.8968 -221.7264 454934.9392 17.1020 12.7178 SMD 2064800 -23.7278 -3.9226 -15.9343 0 -0 46.1583 PRESSURE: 2064800 -11561.7 -191.022 -245.438 -191.022 -11241 429.768 -276.773 435.657 -13307.6 GPRESSURE: 2064800 797.402 -37.7903 -129.884 -106.986 882.62 392.146 -94.5278 84.7023 -1185.64 PRESSAVG: 2064800 548.314 90.3877 90.631 90.3877 401.921 149.468 60.799 154.128 -1009.67 GPRESSAVG: 2064800 549.446 96.8317 84.5863 90.6721 410.539 148.403 55.0182 150.247 -1015.54 ENERGY: 2064800 6513.3210 12312.7745 5040.7892 239.9100 -113524.0773 1178.7329 2.7194 0.0000 35230.3518 -53005.4786 308.6664 -88235.8304 -52822.1848 309.5245 -12036.7904 164.7957 455531.6587 -19.8108 -18.5200 SMD 2064900 -23.5071 -3.4922 -15.4667 0 -0 13.5983 PRESSURE: 2064900 -11447.6 -331.977 -134.436 -331.977 -12111.8 -237.316 -159.922 -238.121 -13355.7 GPRESSURE: 2064900 753.964 35.1942 -84.1976 4.09822 212.881 -170.672 -121.559 -216.429 -1278.88 PRESSAVG: 2064900 605.256 -174.703 67.8405 -174.703 486.95 97.2114 40.1469 99.9097 -1081.55 GPRESSAVG: 2064900 600.959 -167.335 60.0475 -177.817 488.721 99.3638 52.034 96.8537 -1084.05 ENERGY: 2064900 6581.4515 12208.0046 5034.8703 251.4934 -113724.5350 1222.1434 2.1665 0.0000 35380.0127 -53044.3926 309.9777 -88424.4053 -52857.4072 310.0404 -12305.0264 -104.0134 454976.4010 3.5519 1.8764 SMD 2065000 -23.493 -2.60281 -15.2519 0 0 -1.39762 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2065000 -11760.2 -314.475 398.61 -314.475 -12202.8 31.6807 378.336 39.1729 -13362.4 GPRESSURE: 2065000 499.554 -84.9701 374.705 -199.348 168.502 -233.297 286.591 -124.598 -1401.77 PRESSAVG: 2065000 612.916 -18.4442 56.3796 -18.4442 387.369 -65.4668 33.7394 -60.0279 -1082.28 GPRESSAVG: 2065000 613.81 -29.9777 68.6477 -22.3516 374.716 -60.9159 20.339 -63.1692 -1077.57 TIMING: 2065000 CPU: 48054.3, 0.0231622/step Wall: 48054.3, 0.0231622/step, 25.3176 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2065000 6476.6857 12319.5675 5062.3181 252.9096 -113532.0130 1103.8138 1.7202 0.0000 35188.0118 -53126.9861 308.2955 -88314.9980 -52937.0586 309.7955 -12441.7716 -244.5698 456394.2682 -27.3329 -29.6817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2065000 WRITING COORDINATES TO DCD FILE AT STEP 2065000 WRITING COORDINATES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART VELOCITIES SMD 2065100 -23.5359 -2.03157 -15.2406 0 0 -2.24956 PRESSURE: 2065100 -11454.4 248.724 -119.237 248.724 -12183.7 -80.9844 -137.405 -72.9873 -12911.3 GPRESSURE: 2065100 690.351 168.835 1.78739 2.2788 317.716 -68.27 -65.7688 -271.26 -967.631 PRESSAVG: 2065100 704.589 -52.4311 155.674 -52.4311 425.077 -36.093 140.253 -30.7263 -1069.12 GPRESSAVG: 2065100 698.545 -52.6905 146.64 -50.3564 434.908 -36.972 143.384 -26.5547 -1063.46 ENERGY: 2065100 6363.8144 12283.3432 5036.1293 227.3924 -113621.4114 1188.2549 1.1882 0.0000 35440.4926 -53080.7964 310.5076 -88521.2890 -52891.5097 309.2430 -12183.1446 13.4787 455813.1336 20.1810 23.3318 SMD 2065200 -23.6211 -1.72382 -14.8141 0 0 -31.952 PRESSURE: 2065200 -11940.6 188.385 138.667 188.385 -11902.8 -118.494 123.52 -114.478 -12722.5 GPRESSURE: 2065200 61.3556 138.451 54.9926 99.0142 56.1067 -231.006 38.5947 -129.206 -1014.34 PRESSAVG: 2065200 654.151 76.7334 100.761 76.7334 468.872 26.2252 82.5995 31.9168 -1137.64 GPRESSAVG: 2065200 653.967 80.6236 104.386 73.9534 476.252 22.7873 82.4247 36.5364 -1143.93 ENERGY: 2065200 6437.1707 12249.6790 5069.4339 261.2357 -113664.0031 1256.3804 0.9412 0.0000 35313.5061 -53075.6562 309.3950 -88389.1623 -52882.0139 309.7476 -12188.5923 -298.9589 455997.7818 -4.8737 -4.5691 SMD 2065300 -23.5915 -1.66448 -14.871 0 0 -28.0674 PRESSURE: 2065300 -11175.1 80.0799 69.9435 80.0799 -11709.8 364.923 56.6585 370.527 -13022.7 GPRESSURE: 2065300 739.315 129.109 3.3119 228.432 414.712 214.099 370.74 236.782 -987.095 PRESSAVG: 2065300 600.894 -29.313 123.617 -29.313 495.744 57.9303 108.809 59.9039 -1056.74 GPRESSAVG: 2065300 604.228 -27.3393 129.583 -31.1661 485.46 63.7423 106.993 53.6663 -1048.3 ENERGY: 2065300 6466.1462 12331.0961 5083.2596 253.7063 -113660.6004 1111.7443 0.8248 0.0000 35333.7743 -53080.0487 309.5726 -88413.8230 -52895.0741 309.5919 -11969.1944 55.6442 455416.8407 13.3005 13.7949 SMD 2065400 -23.6725 -1.70452 -15.0745 0 0 -14.0023 PRESSURE: 2065400 -11461.2 -349.423 310.12 -349.423 -11937.7 -20.7904 293.598 -13.6648 -12699.5 GPRESSURE: 2065400 743.606 -172.302 343.958 -56.4354 502.171 -18.559 360.661 -28.4752 -700.902 PRESSAVG: 2065400 586.594 -18.9539 191.483 -18.9539 401.726 70.5902 175.855 78.4643 -1004.57 GPRESSAVG: 2065400 590.689 -22.059 185.127 -16.9873 406.919 59.5514 174.686 77.5634 -1008.29 ENERGY: 2065400 6486.0065 12355.4492 5059.4726 258.7413 -113997.4994 1439.5276 1.5942 0.0000 35205.1859 -53191.5220 308.4459 -88396.7080 -53012.1528 309.3376 -12032.8071 181.6249 454925.9898 -5.4163 -3.5601 SMD 2065500 -23.1464 -2.11782 -15.4348 0 -0 10.9665 PRESSURE: 2065500 -11659 -203.329 357.906 -203.329 -12273 203.941 343.035 209.901 -13090.8 GPRESSURE: 2065500 508.242 -124.486 243.405 -256.905 251.337 43.1232 374.653 92.8573 -1017.16 PRESSAVG: 2065500 577.172 -77.998 143.84 -77.998 425.951 66.8962 127.661 71.9364 -1048.09 GPRESSAVG: 2065500 572.743 -77.2243 141.291 -72.7049 425.592 65.439 124.203 75.0135 -1047.49 ENERGY: 2065500 6493.4583 12214.9149 5048.8794 239.8240 -113636.6130 1181.9959 1.3056 0.0000 35305.8573 -53150.3776 309.3280 -88456.2349 -52961.1825 309.3141 -12340.9216 -85.8598 455589.3366 -14.9885 -16.3852 SMD 2065600 -23.2055 -2.20437 -15.7889 0 -0 35.4957 PRESSURE: 2065600 -11554.5 268.299 386.745 268.299 -11731.7 159.843 368.099 162.172 -13058.7 GPRESSURE: 2065600 709.836 18.4232 229.738 171.227 524.969 -58.1845 305.964 33.5904 -859.9 PRESSAVG: 2065600 649.66 110.44 135.373 110.44 457.755 5.23081 118.478 8.34706 -1090.72 GPRESSAVG: 2065600 644.332 99.4353 140.522 117.202 463.397 9.30507 109.35 8.27981 -1088.14 ENERGY: 2065600 6444.5737 12356.7656 5086.8692 274.1563 -113850.2790 1470.0048 1.7515 0.0000 35072.6117 -53143.5463 307.2844 -88216.1580 -52960.1649 309.2619 -12114.9645 124.9682 455311.1392 5.5652 6.5286 SMD 2065700 -23.7266 -2.57278 -15.7871 0 -0 35.3047 PRESSURE: 2065700 -11848.5 314.655 709.572 314.655 -12098.7 170.809 682.47 176.213 -13446.4 GPRESSURE: 2065700 407.494 249.021 471.63 99.8314 107.253 58.8306 481.324 87.0425 -1091.83 PRESSAVG: 2065700 572.931 50.1838 180.455 50.1838 463.779 93.6135 157.436 97.326 -1042.8 GPRESSAVG: 2065700 582.291 65.8657 176.236 41.2788 456.297 93.686 176.299 99.1142 -1041.18 ENERGY: 2065700 6475.4560 12322.8947 5078.3294 249.5809 -113624.8741 1153.8871 1.8138 0.0000 35232.3933 -53110.5189 308.6843 -88342.9122 -52921.3894 309.4970 -12464.5447 -192.3610 455239.9618 -2.0310 -0.8628 SMD 2065800 -23.6354 -2.01041 -16.2078 0 -0 64.4643 PRESSURE: 2065800 -11944.5 -265.967 258.084 -265.967 -11712 -88.8743 231.161 -78.7156 -12935.6 GPRESSURE: 2065800 400.182 -171.44 53.5307 -154.865 732.346 -134.081 60.5574 -254.033 -895.892 PRESSAVG: 2065800 512.934 2.82405 140.943 2.82405 580.64 78.9017 110.751 84.9336 -1048.15 GPRESSAVG: 2065800 515.356 -0.802332 147.174 -4.84192 586.035 90.8054 113.996 79.1611 -1052.7 ENERGY: 2065800 6434.9002 12228.7266 5086.2216 226.0823 -113487.8237 1258.3557 2.2527 0.0000 35109.2358 -53142.0489 307.6053 -88251.2847 -52955.7611 309.5946 -12197.3747 78.8784 453845.4171 15.1429 16.2297 SMD 2065900 -23.4312 -1.42366 -16.2583 0 -0 67.9021 PRESSURE: 2065900 -11485.6 278.109 -23.3236 278.109 -11509.5 102.983 -50.1557 117.13 -13501.7 GPRESSURE: 2065900 807.772 46.9599 -6.72173 231.855 543.844 87.2167 -247.615 -27.6721 -1126.79 PRESSAVG: 2065900 394.846 37.3806 119.735 37.3806 586.27 24.258 95.0052 41.6506 -1069 GPRESSAVG: 2065900 395.289 43.0534 120.647 49.393 585.599 11.2925 86.6919 49.7121 -1074.23 ENERGY: 2065900 6485.8528 12294.2684 5029.1453 250.1972 -113419.6180 1134.0148 1.4958 0.0000 35114.7055 -53109.9382 307.6532 -88224.6438 -52930.0596 308.3260 -12165.5807 74.9423 454884.9841 -29.2945 -31.1138 SMD 2066000 -23.8936 -1.819 -16.3321 0 -0 72.962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2066000 -11886.7 -64.5272 369.05 -64.5272 -11050.3 76.882 347.865 89.5398 -12802.8 GPRESSURE: 2066000 581.989 -54.0286 114.798 -25.747 677.949 68.1433 370.027 181.318 -794.141 PRESSAVG: 2066000 595.626 9.14133 219.755 9.14133 505.621 56.419 207.77 62.1556 -1145.74 GPRESSAVG: 2066000 595.226 3.24496 211.571 10.7532 501.711 64.3554 212.724 58.6138 -1146.05 TIMING: 2066000 CPU: 48077.4, 0.0231428/step Wall: 48077.4, 0.0231428/step, 25.2899 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2066000 6412.1746 12358.7256 5038.2789 267.4347 -113545.3622 1207.4852 1.0173 0.0000 35176.7988 -53083.4472 308.1972 -88260.2460 -52900.9258 309.3584 -11913.2710 155.2658 455073.6804 -14.8307 -16.3697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2066000 WRITING COORDINATES TO DCD FILE AT STEP 2066000 WRITING COORDINATES TO RESTART FILE AT STEP 2066000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2066000 FINISHED WRITING RESTART VELOCITIES SMD 2066100 -23.8048 -2.01002 -15.9922 0 -0 49.2769 PRESSURE: 2066100 -12063.6 142.775 90.3824 142.775 -11701.4 -155.032 64.4569 -151.677 -13249.3 GPRESSURE: 2066100 631.143 125.237 -94.8479 130.138 555.423 -108.295 -25.2535 17.9012 -1123.81 PRESSAVG: 2066100 558.689 78.6318 80.0055 78.6318 493.344 69.961 57.3312 79.1421 -1103.19 GPRESSAVG: 2066100 561.572 79.5026 89.8771 79.0817 483.861 65.2995 56.272 78.0254 -1095.99 ENERGY: 2066100 6505.1613 12335.2093 5119.7792 240.5439 -113893.0092 1316.4569 1.7353 0.0000 35184.6246 -53189.4988 308.2658 -88374.1234 -53004.8874 308.7751 -12338.0694 20.9202 454797.2395 -17.0516 -16.8530 SMD 2066200 -23.7021 -1.74647 -15.2357 0 0 -3.3559 PRESSURE: 2066200 -11731.8 19.0071 66.2553 19.0071 -11899.3 170.132 44.9976 173.949 -12896.8 GPRESSURE: 2066200 562.671 -165.08 44.0758 -36.6467 160.779 26.1546 131.14 185.943 -1080.21 PRESSAVG: 2066200 599.176 67.2335 211.585 67.2335 552.809 84.1876 185.502 87.3308 -1064.16 GPRESSAVG: 2066200 594.697 67.909 202.852 54.4053 567.151 83.7221 178.921 91.6489 -1064.89 ENERGY: 2066200 6414.6866 12337.5997 5111.1903 228.3886 -113830.2063 1338.5178 2.0046 0.0000 35228.9887 -53168.8302 308.6545 -88397.8189 -52982.2391 309.3634 -12175.9470 -118.9209 454852.8899 29.2733 32.3202 SMD 2066300 -23.7524 -1.29956 -14.9579 0 0 -22.7246 PRESSURE: 2066300 -11536.2 -0.126676 -34.0011 -0.126676 -11619.7 380.469 -44.0994 380.486 -12898.1 GPRESSURE: 2066300 1055 8.35486 -9.34937 51.693 837.522 106.18 118.027 270.967 -540.848 PRESSAVG: 2066300 589.15 0.00439774 125.14 0.00439775 467.004 63.5597 106.239 69.5834 -1085.52 GPRESSAVG: 2066300 592.194 -3.51546 129.536 6.52646 470.492 66.8539 111.305 66.6497 -1081.85 ENERGY: 2066300 6432.7253 12227.6202 5112.5120 249.1123 -114177.3563 1670.2789 0.6570 0.0000 35126.6571 -53357.7935 307.7579 -88484.4507 -53175.5716 309.0177 -12017.9883 450.5570 454587.1621 -9.7871 -6.3894 SMD 2066400 -23.6443 -1.64764 -14.7927 0 0 -34.2744 PRESSURE: 2066400 -11741.4 254.769 349.934 254.769 -11392 -132.352 330.742 -127.221 -12789.8 GPRESSURE: 2066400 1093.85 -39.1913 96.6997 33.6573 984.789 -263.853 287.712 -142.657 -558.606 PRESSAVG: 2066400 592.614 -6.21437 66.5118 -6.21437 380.838 0.811464 56.7451 1.0659 -1042.21 GPRESSAVG: 2066400 588.309 -10.1698 64.5577 -4.03888 378.292 3.27866 56.8656 2.86072 -1042.64 ENERGY: 2066400 6427.0722 12353.6261 5062.2879 254.7960 -113903.7137 1322.1274 0.8563 0.0000 35218.4224 -53264.5254 308.5619 -88482.9477 -53078.8804 308.9982 -11974.4129 506.6779 454737.8862 -22.9189 -25.3466 SMD 2066500 -23.3675 -2.562 -14.9471 0 0 -23.6125 PRESSURE: 2066500 -12525.8 250.053 558.076 250.053 -11831.6 71.2526 539.106 77.5497 -13585.1 GPRESSURE: 2066500 186.452 201.658 252.866 179.729 406.94 243.539 190.046 33.7489 -1224.85 PRESSAVG: 2066500 559.72 112.587 50.2893 112.587 528.43 140.18 30.6029 149.08 -1077.49 GPRESSAVG: 2066500 553.736 113.25 49.1208 107.809 521.182 141.811 29.7976 149.336 -1076.9 ENERGY: 2066500 6458.4766 12266.3719 5059.8266 233.3272 -113796.4417 1286.3634 1.6392 0.0000 35226.2171 -53264.2197 308.6302 -88490.4367 -53078.9821 309.3398 -12647.5121 -210.4873 454553.8118 3.5532 -0.6620 SMD 2066600 -23.7274 -3.08539 -15.322 0 -0 2.36566 PRESSURE: 2066600 -11767 -72.4108 70.6033 -72.4108 -12358 122.592 39.2951 128.486 -13410.7 GPRESSURE: 2066600 404.984 57.6402 114.528 -135.948 200.398 15.9117 -12.5989 -75.1394 -1264.29 PRESSAVG: 2066600 546.896 72.4533 165.812 72.4533 500.687 -17.6792 140.04 -11.6747 -1076.21 GPRESSAVG: 2066600 549.271 73.7761 166.793 74.3241 499.081 -34.4084 137.53 -12.3059 -1084.88 ENERGY: 2066600 6419.3810 12290.3813 5045.7745 249.1209 -113895.0779 1335.6963 1.8001 0.0000 35223.4921 -53329.4317 308.6063 -88552.9238 -53141.1586 309.2611 -12511.9240 -219.6348 454552.9737 -9.5419 -12.1758 SMD 2066700 -24.0334 -3.47049 -15.2103 0 0 -5.46906 PRESSURE: 2066700 -11780.3 26.7793 44.0542 26.7793 -11410.7 102.331 20.3868 102.16 -13098.7 GPRESSURE: 2066700 522.948 -49.7237 172.194 101.721 912.282 2.50001 66.9371 -23.3031 -781.978 PRESSAVG: 2066700 615.166 39.762 21.1498 39.762 387.136 110.581 -4.97668 111.503 -997.912 GPRESSAVG: 2066700 614.609 42.764 20.129 36.8053 389.209 118.767 -0.952617 113.223 -991.198 ENERGY: 2066700 6372.1507 12244.3452 5061.7936 236.4566 -113952.5970 1415.3223 1.0031 0.0000 35208.2219 -53413.3036 308.4725 -88621.5255 -53231.6647 308.4497 -12096.5482 217.7504 454085.2302 1.4631 4.2066 SMD 2066800 -23.5087 -3.18905 -15.3686 0 -0 5.4625 PRESSURE: 2066800 -11771.3 83.3346 530.52 83.3346 -11469.2 98.6538 518.363 93.9233 -13547.7 GPRESSURE: 2066800 379.071 -19.4654 297.641 115.636 678.39 74.4694 202.119 -41.6244 -1400.69 PRESSAVG: 2066800 635.944 -41.404 20.5556 -41.404 405.259 50.5855 -0.26255 49.5817 -1047.47 GPRESSAVG: 2066800 637.263 -46.3807 34.4602 -37.6094 403.223 54.4158 1.27205 41.0634 -1053.2 ENERGY: 2066800 6420.9703 12190.0880 5046.7001 260.2732 -113712.1784 1289.4355 0.4890 0.0000 35066.1316 -53438.0907 307.2276 -88504.2223 -53253.5294 307.9295 -12262.7210 -114.4083 454793.4140 -2.0877 -4.2384 SMD 2066900 -23.2959 -2.31609 -15.8863 0 -0 41.3607 PRESSURE: 2066900 -11467.7 144.61 179.496 144.61 -11424.2 -9.23125 175.194 4.46591 -13550.8 GPRESSURE: 2066900 573.486 168.727 121.221 143.037 524.187 -13.4121 213.903 76.6061 -1362.14 PRESSAVG: 2066900 620.94 -18.7333 80.6077 -18.7333 472.622 27.3514 76.3289 32.9153 -1166.05 GPRESSAVG: 2066900 617.189 -14.2276 74.0628 -20.3964 477.019 27.8677 71.6433 40.4936 -1163.18 ENERGY: 2066900 6419.3514 12301.5545 5106.3929 246.0642 -113943.0018 1309.8204 0.7333 0.0000 35124.8352 -53434.2500 307.7420 -88559.0852 -53247.9810 307.7314 -12147.5585 -88.1570 454422.3653 -24.1642 -22.9922 SMD 2067000 -23.365 -2.39005 -15.501 0 -0 14.5243 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2067000 -11568.3 80.7409 -134.58 80.7409 -11995.1 23.1852 -149.948 32.6784 -12968.3 GPRESSURE: 2067000 575.09 175.636 -27.9027 79.2933 382.195 121.635 36.2467 186.797 -1091.74 PRESSAVG: 2067000 673.175 85.9894 24.3932 85.9894 501.533 7.99724 15.0837 17.6627 -1151.8 GPRESSAVG: 2067000 682.722 86.9855 19.5186 93.4766 504.887 6.25779 23.8549 21.2522 -1151.6 TIMING: 2067000 CPU: 48100.6, 0.0231901/step Wall: 48100.6, 0.0231901/step, 25.3352 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2067000 6396.8344 12178.8195 5094.0151 248.9371 -113851.7978 1238.4018 0.5695 0.0000 35132.0893 -53562.1313 307.8055 -88694.2206 -53373.4353 307.8397 -12177.2313 -44.8193 454214.5659 7.6378 12.0044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2067000 WRITING COORDINATES TO DCD FILE AT STEP 2067000 WRITING COORDINATES TO RESTART FILE AT STEP 2067000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2067000 FINISHED WRITING RESTART VELOCITIES SMD 2067100 -23.669 -2.41887 -14.8521 0 0 -30.6366 PRESSURE: 2067100 -11797 -204.914 -373.547 -204.914 -11665.4 197.491 -398.639 201.983 -12857.5 GPRESSURE: 2067100 725.804 -120.643 -1.04452 -42.2389 1018.18 59.5171 -133.332 349.083 -635.259 PRESSAVG: 2067100 656.575 -57.3379 33.012 -57.3379 418.234 -29.474 9.77161 -23.456 -1092.26 GPRESSAVG: 2067100 659.087 -59.0344 34.4704 -56.5331 429.094 -37.2877 8.18534 -25.3161 -1090.59 ENERGY: 2067100 6412.1451 12231.7749 5098.8358 243.1970 -114034.1144 1374.3952 1.3146 0.0000 35067.0050 -53605.4467 307.2353 -88672.4517 -53419.5570 307.7685 -12106.6312 369.5745 453241.5868 -5.8166 -0.8041 SMD 2067200 -23.6635 -2.24568 -15.1177 0 0 -12.2474 PRESSURE: 2067200 -11717.6 -119.772 -244.18 -119.772 -11596.5 218.919 -267.546 216.882 -13016.1 GPRESSURE: 2067200 989.03 -158.018 -117.196 44.8714 743.17 89.4166 -50.5456 155.267 -686.089 PRESSAVG: 2067200 441.32 -19.7152 -69.8505 -19.7152 521.069 -65.7816 -93.9208 -62.2187 -1055.05 GPRESSAVG: 2067200 438.403 -18.0554 -76.487 -28.7977 508.822 -60.7576 -86.4203 -60.9387 -1048.62 ENERGY: 2067200 6400.4644 12357.5508 5047.3037 233.1842 -113992.3676 1358.8013 1.7635 0.0000 34996.2184 -53597.0811 306.6151 -88593.2996 -53410.2998 307.9801 -12110.0790 348.7034 454427.0201 -30.8871 -33.7982 SMD 2067300 -23.6769 -2.05933 -15.4427 0 -0 10.2606 PRESSURE: 2067300 -12685.4 -315.386 -408.513 -315.386 -12409.2 -14.0411 -427.542 -16.9465 -13302.2 GPRESSURE: 2067300 41.7967 -220.188 -337.542 -150.264 -70.1731 1.50119 -151.4 134.846 -1182.93 PRESSAVG: 2067300 628.246 -13.3894 3.51881 -13.3894 553.879 22.781 -16.5538 22.076 -1106.01 GPRESSAVG: 2067300 625.257 -13.7403 13.6485 -8.74358 549.443 26.0974 -39.2973 16.2343 -1113.82 ENERGY: 2067300 6312.6184 12232.1845 5049.9561 251.4797 -113579.7985 1161.0912 1.2631 0.0000 35024.8382 -53546.3674 306.8658 -88571.2056 -53355.5264 308.0500 -12798.9045 -403.7682 455733.6650 25.3717 20.2939 SMD 2067400 -23.4262 -1.939 -15.0882 0 0 -14.435 PRESSURE: 2067400 -11757.8 49.0849 125.783 49.0849 -12075 -121.215 105.878 -120.812 -13136.3 GPRESSURE: 2067400 771.449 302.53 217.038 191.127 130.055 138.631 90.3598 46.4524 -1059.88 PRESSAVG: 2067400 701.384 42.3587 -5.4605 42.3587 464.642 -96.5016 -20.7556 -94.7015 -1112.77 GPRESSAVG: 2067400 705.224 38.8116 -25.2497 44.4718 459.537 -102.224 -8.63526 -88.159 -1113.6 ENERGY: 2067400 6521.0180 12287.6647 4997.6134 248.9047 -114004.7954 1409.6847 1.6413 0.0000 35004.7462 -53533.5223 306.6898 -88538.2685 -53358.8350 308.0101 -12322.9945 -52.7927 454639.9180 17.7519 17.0544 SMD 2067500 -23.3111 -2.12076 -14.9607 0 0 -23.3652 PRESSURE: 2067500 -12323.7 180.432 -76.4178 180.432 -11816.6 182.007 -101.344 178.722 -12985.5 GPRESSURE: 2067500 244.373 -15.059 49.555 115.584 520.973 -9.41929 115.444 -160.405 -923.082 PRESSAVG: 2067500 738.424 52.3485 108.156 52.3485 424.51 16.1857 82.3541 14.1278 -1133.55 GPRESSAVG: 2067500 729.322 52.7725 127.031 45.2542 436.327 20.062 78.283 -0.941677 -1133.69 ENERGY: 2067500 6470.5295 12231.7917 5011.1856 249.2245 -113703.0780 1209.7864 1.6946 0.0000 34863.8365 -53665.0293 305.4553 -88528.8658 -53487.0477 307.7674 -12375.2497 -52.5788 454921.5945 9.7942 10.6532 SMD 2067600 -23.4689 -2.17079 -15.3522 0 -0 3.76305 PRESSURE: 2067600 -12536.3 531.193 47.2696 531.193 -12018.6 152.173 20.5957 150.802 -13705.6 GPRESSURE: 2067600 -104.53 388.32 -121.321 281.963 -124.761 -73.2677 96.3232 -11.8739 -1622.61 PRESSAVG: 2067600 544.686 105.014 51.2051 105.014 482.424 87.2439 25.6807 86.1073 -1074.43 GPRESSAVG: 2067600 547.372 106.274 39.7124 100.353 476.667 80.6591 31.7682 95.2445 -1083.06 ENERGY: 2067600 6389.8175 12272.8179 5048.6134 252.6887 -113725.6677 954.3281 2.1466 0.0000 35143.1608 -53662.0947 307.9025 -88805.2554 -53466.6002 307.4299 -12753.5013 -617.3010 454688.4044 -15.7713 -19.6746 SMD 2067700 -22.7742 -2.29449 -15.8317 0 -0 37.0086 PRESSURE: 2067700 -10799.5 215.052 231.761 215.052 -11254.6 -133.567 210.572 -149.544 -12301.7 GPRESSURE: 2067700 1330.7 94.8375 -78.4929 -36.8097 822.325 -161.765 -118.173 -272.554 -389.935 PRESSAVG: 2067700 620.327 114.205 34.6111 114.205 432.382 -81.9218 9.12509 -91.1483 -1035.61 GPRESSAVG: 2067700 625.093 123.479 41.1027 112.919 436.131 -73.9359 -6.77845 -84.5517 -1029.14 ENERGY: 2067700 6280.0506 12143.2732 5065.7488 259.1919 -113988.0471 1523.8590 1.8060 0.0000 34999.5019 -53714.6155 306.6439 -88714.1175 -53527.2622 307.1407 -11451.9218 587.6966 454135.7739 5.7006 10.6949 SMD 2067800 -22.92 -2.43221 -15.7523 0 -0 31.4266 PRESSURE: 2067800 -12262 473.11 82.4132 473.11 -12246.6 428.167 80.9053 417.319 -13053.2 GPRESSURE: 2067800 153.977 206.887 31.2608 438.148 59.3271 250.697 -74.9282 201.094 -1198.26 PRESSAVG: 2067800 587.268 129.332 34.707 129.332 473.638 5.07476 23.4519 -9.80634 -1085.41 GPRESSAVG: 2067800 583.187 121.088 25.1316 129.261 478.566 10.2346 36.2365 -4.15509 -1078.01 ENERGY: 2067800 6419.6437 12154.5478 5033.1878 260.5998 -113647.9756 1060.7508 0.5163 0.0000 34938.3644 -53780.3649 306.1082 -88718.7293 -53593.5704 306.8471 -12520.5834 -328.3186 454052.0373 -8.1696 -5.4188 SMD 2067900 -23.1629 -2.60982 -15.8549 0 -0 38.4876 PRESSURE: 2067900 -12447.1 386.39 130.939 386.39 -12020.1 316.799 128.057 292.214 -13279.4 GPRESSURE: 2067900 336.387 233.011 169.969 398.934 336.484 50.3068 87.4092 -35.2074 -1275.2 PRESSAVG: 2067900 500.502 251.496 62.9639 251.496 577.688 24.3101 61.547 4.87376 -1054.51 GPRESSAVG: 2067900 509.398 252.08 67.8013 252.411 568.424 16.3615 60.0098 -5.41222 -1043.89 ENERGY: 2067900 6448.2413 12277.3192 5059.9679 236.0187 -113631.7622 1020.3247 1.2674 0.0000 34830.8415 -53757.7816 305.1662 -88588.6231 -53576.6585 306.3798 -12582.1682 -200.7759 454033.7822 7.8929 11.3123 SMD 2068000 -23.1969 -2.71437 -15.9973 0 -0 48.3066 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2068000 -11610.6 395.794 162.921 395.794 -11760.2 -74.2861 150.887 -82.9354 -13563.3 GPRESSURE: 2068000 726.389 397.674 225.489 290.027 497.202 255.639 97.4474 31.287 -1243.92 PRESSAVG: 2068000 654.829 101.609 72.1339 101.609 487.682 -27.1278 62.1018 -43.7268 -1124.87 GPRESSAVG: 2068000 640.405 105.748 83.3378 105.99 490.055 -18.5796 56.8618 -42.076 -1141.91 TIMING: 2068000 CPU: 48123.8, 0.0232115/step Wall: 48123.8, 0.0232115/step, 25.3521 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2068000 6510.4573 12293.3206 4994.5977 257.0706 -113757.7592 1138.7387 0.9436 0.0000 34950.7325 -53611.8981 306.2166 -88562.6306 -53423.4584 306.8115 -12311.3939 -6.7775 454162.2998 5.8815 -3.8156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2068000 WRITING COORDINATES TO DCD FILE AT STEP 2068000 WRITING COORDINATES TO RESTART FILE AT STEP 2068000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2068000 FINISHED WRITING RESTART VELOCITIES SMD 2068100 -23.3119 -2.93071 -15.6378 0 -0 23.2611 PRESSURE: 2068100 -11644.9 269.689 -106.164 269.689 -11883.8 -3.22378 -109.004 -5.77529 -13563.8 GPRESSURE: 2068100 349.387 147.37 40.0535 39.9329 163.163 -52.0228 19.5619 25.6563 -1311.75 PRESSAVG: 2068100 633.097 114.359 168.149 114.359 448.791 80.2136 159.717 76.3551 -1098 GPRESSAVG: 2068100 632.675 119.523 154.5 111.268 441.21 67.331 170.879 80.5194 -1095.53 ENERGY: 2068100 6490.5232 12183.5851 5011.8478 255.6186 -113610.8462 1035.0146 0.3768 0.0000 35070.9990 -53562.8812 307.2703 -88633.8802 -53372.6361 307.8065 -12364.1674 -266.3989 454314.1437 -5.3705 -7.2158 SMD 2068200 -23.1798 -2.7098 -15.2485 0 0 -3.85352 PRESSURE: 2068200 -11121.5 403.559 -58.0906 403.559 -12086.5 -58.0678 -61.033 -59.0118 -13789.8 GPRESSURE: 2068200 485.037 432.948 -41.1114 213.086 236.177 78.1892 -23.3413 -155.026 -1470.71 PRESSAVG: 2068200 718.123 147.579 -11.1207 147.579 435.85 60.3433 -17.3067 59.898 -1155.59 GPRESSAVG: 2068200 721.573 138.385 0.0512238 149.168 441.024 68.3831 -23.0364 60.7491 -1152.86 ENERGY: 2068200 6480.4638 12312.8288 4990.1628 260.9674 -113574.1949 979.9143 0.2246 0.0000 35010.5891 -53539.0440 306.7410 -88549.6331 -53357.4351 307.2290 -12332.5760 -249.8330 453567.5216 -0.5375 3.2442 LDB: ============= START OF LOAD BALANCING ============== 48172.9 LDB: ============== END OF LOAD BALANCING =============== 48172.9 SMD 2068300 -23.069 -2.72219 -15.386 0 -0 5.63028 PRESSURE: 2068300 -11378 82.6003 97.4348 82.6003 -11415.4 -183.214 81.4753 -178.892 -13375.7 GPRESSURE: 2068300 1073.87 -152.401 28.2412 -111.235 697.103 31.8383 189.12 -154.477 -943.596 PRESSAVG: 2068300 644.027 95.8305 99.9007 95.8305 419.644 41.429 90.5166 44.7618 -1073.97 GPRESSAVG: 2068300 654.99 105.806 99.6653 101.214 420.605 38.5315 93.6922 43.0107 -1069.94 ENERGY: 2068300 6377.7348 12259.3068 5005.8334 240.0056 -113646.5590 1199.4394 0.6866 0.0000 34984.6405 -53578.9120 306.5137 -88563.5524 -53392.1031 307.8075 -12056.3770 275.7909 453878.0016 -3.4315 1.8849 LDB: ============= START OF LOAD BALANCING ============== 48175.2 LDB: TIME 48175.2 LOAD: AVG 1.53228 MAX 1.61301 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24995 LDB: TIME 48175.2 LOAD: AVG 1.53228 MAX 1.60867 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24995 LDB: ============== END OF LOAD BALANCING =============== 48175.2 SMD 2068400 -23.3457 -2.51138 -15.8449 0 -0 37.4392 PRESSURE: 2068400 -12133.8 228.432 -77.2684 228.432 -11979.7 -493.173 -90.2744 -500.278 -14132.5 GPRESSURE: 2068400 604.614 4.3215 -30.006 1.96834 48.5064 -440.156 -125.171 -283.197 -1689.82 PRESSAVG: 2068400 682.854 66.8515 193.043 66.8515 517.022 28.6226 182.303 26.2376 -1191.25 GPRESSAVG: 2068400 679.667 54.3715 181.876 66.2128 513.212 20.2096 183.605 29.9866 -1195.31 ENERGY: 2068400 6479.2919 12232.8430 5104.8936 237.6133 -113578.3125 1035.5507 0.6495 0.0000 34958.6058 -53528.8648 306.2856 -88487.4706 -53345.1724 307.4087 -12748.6799 -345.5668 453496.3902 2.8742 -0.8115 SMD 2068500 -23.4358 -2.43682 -16.3774 0 -0 74.3715 PRESSURE: 2068500 -11188.4 11.4703 -65.3359 11.4703 -11770 -11.3571 -79.683 -18.3726 -13003.2 GPRESSURE: 2068500 877.363 80.5496 -109.659 0.32988 604.903 254.024 -267.325 -125.764 -735.885 PRESSAVG: 2068500 753.513 169.135 135.446 169.135 513.77 -31.1268 126.03 -38.3013 -1186.78 GPRESSAVG: 2068500 751.944 161.793 137.977 162.108 516.924 -21.37 120.616 -46.0741 -1187.22 ENERGY: 2068500 6380.2198 12304.6820 5019.3811 240.0038 -113742.8974 1177.2494 1.6337 0.0000 35070.5775 -53549.1501 307.2666 -88619.7275 -53368.3592 308.1188 -11987.2126 248.7938 453376.9634 26.8333 27.2158 SMD 2068600 -23.7094 -1.95434 -17.129 0 -0 126.52 PRESSURE: 2068600 -11865.1 210.555 -346.917 210.555 -11780.2 -26.455 -357.702 -46.4498 -13315 GPRESSURE: 2068600 599.785 203.703 -186.652 254.243 647.262 10.16 -235.064 166.603 -1199.31 PRESSAVG: 2068600 666.529 138.271 60.5191 138.271 487.233 -128.886 47.0763 -143.359 -1076.35 GPRESSAVG: 2068600 667.777 137.853 63.147 147.997 489.111 -136.384 44.6759 -143.849 -1079.16 ENERGY: 2068600 6372.3931 12160.0836 5056.2596 245.7321 -113739.5732 1351.8641 2.1320 0.0000 35022.9526 -53528.1559 306.8493 -88551.1086 -53341.5651 307.8995 -12320.1189 15.9111 454772.4505 25.8056 25.9084 SMD 2068700 -23.9666 -2.07533 -17.0211 0 -0 118.954 PRESSURE: 2068700 -12126.1 127.769 -347.085 127.769 -12082.5 -53.9296 -360.317 -76.279 -13562.9 GPRESSURE: 2068700 404.943 -31.3741 -88.6625 -29.2636 350.994 -61.7488 -262.97 -90.9916 -1266.61 PRESSAVG: 2068700 631.704 136.877 -11.3338 136.877 488.429 8.61324 -21.8117 -14.6683 -1057.16 GPRESSAVG: 2068700 630.648 145.238 -14.1267 128.665 484.424 9.95678 -19.078 -5.59625 -1054.81 ENERGY: 2068700 6406.4615 12383.7334 5083.2926 252.5843 -113875.5467 1279.2450 2.6440 0.0000 34962.4947 -53505.0910 306.3196 -88467.5858 -53321.9998 307.6785 -12590.4893 -170.2231 454423.1207 20.9904 20.0871 SMD 2068800 -23.8771 -2.52642 -16.8781 0 -0 108.953 PRESSURE: 2068800 -11309.2 437.836 78.6622 437.836 -11518.8 -25.7116 64.2321 -48.4233 -12428.7 GPRESSURE: 2068800 1279.45 208.308 49.4929 328.821 1013.19 -4.86511 159.005 -194.428 -302.751 PRESSAVG: 2068800 759.051 98.1985 -24.0771 98.1985 544.506 -26.3472 -35.7354 -49.9884 -1229.24 GPRESSAVG: 2068800 755.321 101.942 -19.7141 101.456 543.736 -22.7112 -30.3471 -61.4944 -1231.5 ENERGY: 2068800 6280.5054 12344.5084 5053.3997 255.2645 -114034.9665 1610.3682 2.4394 0.0000 34996.2762 -53492.2046 306.6156 -88488.4808 -53302.9381 308.0705 -11752.2718 663.2964 454043.6166 24.7735 22.5188 SMD 2068900 -23.815 -2.73582 -16.4825 0 -0 81.3942 PRESSURE: 2068900 -11938 209.713 -8.2953 209.713 -12441 -175.446 -32.6286 -191.141 -13466 GPRESSURE: 2068900 448.882 362.009 -70.3661 171.733 78.583 -85.1909 -224.155 29.619 -1512.82 PRESSAVG: 2068900 634.874 217.769 -24.9362 217.769 499.373 19.775 -42.5563 1.8649 -1199.85 GPRESSAVG: 2068900 629.327 225.152 -22.4514 208.906 507.073 15.4991 -46.1162 16.0479 -1202.64 ENERGY: 2068900 6351.4510 12289.1452 5002.3282 239.8456 -113540.3353 1066.5760 2.2953 0.0000 35145.5563 -53443.1378 307.9235 -88588.6941 -53253.0044 306.8046 -12615.0029 -328.4501 455653.7964 -21.8691 -22.0806 SMD 2069000 -23.5662 -3.23733 -15.7579 0 -0 30.9783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2069000 -11758.5 -59.3055 -202.095 -59.3055 -11865 170.418 -226.629 162.96 -13463.7 GPRESSURE: 2069000 563.11 240.692 -83.4974 78.71 436.773 145.174 -171.441 125.456 -1206.25 PRESSAVG: 2069000 678.306 141.817 -27.9983 141.817 530.139 24.833 -55.3187 11.5754 -1158.55 GPRESSAVG: 2069000 679.481 133.068 -27.8321 154.025 533.306 30.6208 -59.2147 0.946849 -1159.01 TIMING: 2069000 CPU: 48147, 0.0231762/step Wall: 48147, 0.0231762/step, 25.3071 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2069000 6377.8903 12390.1278 5056.0054 246.5298 -113656.3282 1127.3573 1.7644 0.0000 34993.8988 -53462.7544 306.5948 -88456.6532 -53281.8945 307.8187 -12362.3824 -68.7908 454722.0715 16.6304 17.9272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2069000 WRITING COORDINATES TO DCD FILE AT STEP 2069000 WRITING COORDINATES TO RESTART FILE AT STEP 2069000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2069000 FINISHED WRITING RESTART VELOCITIES SMD 2069100 -23.753 -3.40579 -15.6482 0 -0 23.2863 PRESSURE: 2069100 -12114.2 -139.25 235.921 -139.25 -11561.2 -70.3473 219.881 -79.7008 -13012.9 GPRESSURE: 2069100 314.128 -3.19695 336.62 78.1303 545.907 -7.78236 43.4557 -196.248 -1105.18 PRESSAVG: 2069100 597.083 79.0825 43.3878 79.0825 544.667 2.80147 24.6796 -7.00367 -1085.01 GPRESSAVG: 2069100 606.586 83.5007 41.1714 73.4744 540.912 -3.01349 30.4805 -6.87395 -1090.8 ENERGY: 2069100 6263.8729 12362.2354 5086.0495 237.1661 -113636.1507 1177.3461 0.9097 0.0000 35174.3879 -53334.1832 308.1761 -88508.5710 -53147.4085 308.6519 -12229.4302 -81.7164 455370.4102 18.9124 18.9013 SMD 2069200 -23.7813 -3.10602 -15.7598 0 -0 30.9765 PRESSURE: 2069200 -11549.1 -314.532 138.214 -314.532 -11667.5 186.678 112.95 179.625 -12917.1 GPRESSURE: 2069200 620.272 -118.389 169.315 -41.6589 725.605 78.1351 66.7861 50.2556 -961.852 PRESSAVG: 2069200 600.668 105.974 99.9475 105.974 423.429 42.2787 75.4421 38.0995 -1050.26 GPRESSAVG: 2069200 601.496 86.9855 92.2797 116.896 420.26 45.6381 67.7218 40.9281 -1042.96 ENERGY: 2069200 6335.3845 12314.1449 5082.7397 245.5240 -113706.3668 1260.6885 1.4311 0.0000 35112.8313 -53353.6227 307.6368 -88466.4540 -53169.1238 307.8617 -12044.5871 128.0086 454780.1192 -8.7215 -7.0666 SMD 2069300 -23.1408 -3.29104 -15.6515 0 -0 23.3788 PRESSURE: 2069300 -10782.1 -56.4722 -41.3684 -56.4722 -11781.5 81.3121 -71.518 82.8648 -12853.7 GPRESSURE: 2069300 1231.25 -165.953 95.2482 -118.951 715.258 -14.5199 -90.807 -123.909 -940.751 PRESSAVG: 2069300 640.839 9.15631 33.1614 9.15631 400.004 -90.7587 7.022 -94.9655 -1122.37 GPRESSAVG: 2069300 631.388 9.79514 37.1599 -1.30822 406.331 -85.6269 14.7111 -95.6852 -1118.78 ENERGY: 2069300 6359.0375 12320.9211 5060.6898 240.4449 -114119.0195 1515.8527 1.4965 0.0000 35183.2429 -53437.3342 308.2537 -88620.5771 -53254.8575 308.4549 -11805.8054 335.2528 455357.4132 -27.1741 -27.0211 SMD 2069400 -23.419 -3.20284 -15.3405 0 -0 1.70462 PRESSURE: 2069400 -11689.8 92.7936 -419.586 92.7936 -12819 3.97887 -439.847 3.69078 -13476 GPRESSURE: 2069400 275.525 124.104 -272.389 184.073 10.886 -49.6521 -283.728 52.2422 -1563.06 PRESSAVG: 2069400 569.037 -55.1127 69.3157 -55.1127 376.187 13.61 40.7153 14.7636 -968.197 GPRESSAVG: 2069400 570.68 -54.7353 69.6607 -58.2402 379.488 11.2572 36.312 11.5185 -975.301 ENERGY: 2069400 6398.2843 12369.0780 5044.1706 256.6635 -113344.0511 904.4808 1.4331 0.0000 34940.8310 -53429.1099 306.1298 -88369.9408 -53244.2033 307.9081 -12661.6169 -425.5499 456691.4712 -7.6577 -8.3776 SMD 2069500 -24.0258 -2.89464 -15.4004 0 -0 5.79302 PRESSURE: 2069500 -11125.5 -6.60801 97.88 -6.60801 -12090.1 133.382 78.5915 135.367 -12879.3 GPRESSURE: 2069500 1278.91 67.4689 -30.059 55.1527 615.299 79.5685 -74.181 329.233 -583.461 PRESSAVG: 2069500 569.986 1.03336 0.047357 1.03336 339.636 48.5194 -20.6671 48.0445 -977.709 GPRESSAVG: 2069500 578.497 14.594 -1.72306 8.83838 335.378 48.9873 -18.8433 56.045 -979.109 ENERGY: 2069500 6349.0298 12287.6746 5059.1144 255.3152 -113969.6362 1495.5497 0.9168 0.0000 35049.9922 -53472.0436 307.0862 -88522.0358 -53283.6709 307.8220 -12031.6433 436.9159 454001.6428 -22.6956 -21.7446 SMD 2069600 -24.088 -2.57374 -15.4827 0 -0 11.4441 PRESSURE: 2069600 -11058 -114.676 -14.3627 -114.676 -11666.2 -184.749 -26.1725 -190.358 -12723.3 GPRESSURE: 2069600 1397.89 -220.175 -110.622 -249.151 879.045 -264.996 61.8997 -260.289 -584.94 PRESSAVG: 2069600 626.647 59.3804 -23.9269 59.3804 411.292 15.4843 -36.3142 14.0819 -1004.34 GPRESSAVG: 2069600 622.741 58.8035 -16.4162 58.5192 411.813 15.091 -30.7545 12.2778 -997.483 ENERGY: 2069600 6379.3848 12212.9945 5053.8373 246.3220 -113865.4689 1443.6819 0.7449 0.0000 34993.5202 -53534.9832 306.5915 -88528.5034 -53351.4251 307.6541 -11815.8251 563.9994 454105.0034 11.2006 12.3569 SMD 2069700 -23.8262 -2.40598 -15.49 0 -0 11.8833 PRESSURE: 2069700 -11844.7 -58.0654 221.732 -58.0654 -11366.7 380.109 203.113 381.762 -13679.9 GPRESSURE: 2069700 292.15 40.527 108.45 143.384 984.159 125.199 12.516 75.9248 -1339.06 PRESSAVG: 2069700 551.077 38.0489 53.1152 38.0489 477.519 95.3226 39.7611 93.2153 -1058.51 GPRESSAVG: 2069700 547.177 24.0936 56.964 29.6925 465.914 90.7968 40.1465 92.319 -1057.71 ENERGY: 2069700 6343.2677 12287.7872 5043.4720 244.0286 -113907.4881 1292.6294 1.9306 0.0000 35189.6048 -53504.7678 308.3094 -88694.3726 -53316.4526 308.3623 -12297.1231 -20.9164 454644.6417 -9.9712 -14.8727 SMD 2069800 -23.6999 -2.04366 -14.4867 0 0 -57.8976 PRESSURE: 2069800 -11934.2 -428.945 -8.96121 -428.945 -11728.5 133.405 -24.179 125.464 -13309.3 GPRESSURE: 2069800 409.122 -152.036 260.154 -194.299 553.074 -100.957 -143.162 167.349 -1414.84 PRESSAVG: 2069800 459.113 -42.2426 142.026 -42.2426 547.957 155.48 123.709 155.346 -1026.06 GPRESSAVG: 2069800 467.731 -30.1125 135.409 -37.9931 561.25 160.939 118.333 148.316 -1028.67 ENERGY: 2069800 6303.3422 12307.2789 5054.9139 263.6869 -113722.6437 1205.6940 1.1596 0.0000 35029.3048 -53557.2634 306.9050 -88586.5683 -53371.8511 307.3597 -12323.9977 -150.8808 455901.4798 -6.3300 0.1033 SMD 2069900 -23.6408 -1.52981 -14.0451 0 0 -88.6491 PRESSURE: 2069900 -11595.8 -187.701 87.5831 -187.701 -11826.1 88.2047 71.3273 69.0992 -13713.3 GPRESSURE: 2069900 681.577 -114.608 223.572 -209.466 566.318 -27.7719 134.245 41.1138 -1812.18 PRESSAVG: 2069900 598.304 41.8617 191.409 41.8617 577.163 65.5448 176.189 50.9597 -1091.76 GPRESSAVG: 2069900 591.677 38.3052 191.346 34.568 568.123 58.8316 176.422 55.3924 -1094.61 ENERGY: 2069900 6431.5487 12197.2629 4978.4710 250.2714 -114028.1157 1390.3695 1.9833 0.0000 35166.3666 -53611.8422 308.1058 -88778.2089 -53430.6184 307.8360 -12378.4048 -188.0966 454752.6812 27.9009 21.7308 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2070000 -23.1268 -1.77978 -14.552 0 0 -53.4984 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2070000 -11547.7 -34.4225 60.6854 -34.4225 -11996.5 278.563 43.7624 255.176 -13205.9 GPRESSURE: 2070000 498.162 -37.3952 52.038 -1.5028 420.629 309.645 -113.016 152.318 -956.342 PRESSAVG: 2070000 681.607 -15.4703 224.463 -15.4703 450.505 78.7408 209.551 58.7356 -1095.75 GPRESSAVG: 2070000 680.578 -19.8277 228.901 -7.27965 455.078 75.3964 205.785 61.563 -1093.9 TIMING: 2070000 CPU: 48170.2, 0.0232188/step Wall: 48170.2, 0.0232188/step, 25.3472 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070000 6326.9965 12315.0545 5028.6523 253.1874 -113805.0964 1263.6502 2.6356 0.0000 35033.4555 -53581.4644 306.9413 -88614.9199 -53398.9756 308.3794 -12250.0370 -12.5172 454837.4909 12.1209 13.9175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2070000 WRITING COORDINATES TO DCD FILE AT STEP 2070000 WRITING COORDINATES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART VELOCITIES SMD 2070100 -22.5173 -2.19448 -15.1813 0 0 -9.84812 PRESSURE: 2070100 -11914.8 22.5954 344.307 22.5954 -11817.2 247.036 326.272 227.126 -13992.2 GPRESSURE: 2070100 373.51 154.066 252.983 172.425 77.8367 250.726 222.782 170.382 -1637.88 PRESSAVG: 2070100 709.452 -24.0029 91.1568 -24.0029 324.07 74.3061 73.2903 51.5322 -1069.4 GPRESSAVG: 2070100 719.29 -25.1248 82.6329 -24.9251 322.934 84.9242 64.1243 51.0566 -1061.71 ENERGY: 2070100 6402.3886 12311.1493 5061.0810 260.5718 -113582.6345 1134.9742 1.9923 0.0000 34812.2401 -53598.2373 305.0032 -88410.4774 -53422.5258 308.0479 -12574.7328 -395.5104 455210.7802 -11.9606 -6.4960 SMD 2070200 -22.5047 -2.34976 -15.8961 0 -0 39.7495 PRESSURE: 2070200 -11384.8 69.605 409.684 69.605 -11892.3 260.823 395.446 252.095 -12707.4 GPRESSURE: 2070200 1068.72 49.1839 188.716 189.532 415.617 33.7921 115.722 40.4428 -316.923 PRESSAVG: 2070200 639.056 35.1905 200.858 35.1905 364.544 149.211 182.989 135.116 -994.335 GPRESSAVG: 2070200 635.784 30.1241 211.04 39.8942 360.443 140.276 188.2 131.896 -1000.14 ENERGY: 2070200 6366.4357 12259.9336 5060.4997 237.9781 -113999.9712 1461.2797 0.7140 0.0000 35073.1846 -53539.9458 307.2894 -88613.1303 -53361.1985 307.5001 -11994.8229 389.1370 454402.9269 3.0884 -1.3046 SMD 2070300 -22.5972 -2.44668 -16.2623 0 -0 65.1234 PRESSURE: 2070300 -11879.9 -214.199 150.025 -214.199 -12230.4 266.562 141.852 268.159 -13518.4 GPRESSURE: 2070300 656.026 -85.6922 180.209 -42.9331 94.9416 -16.7555 -16.5364 200.232 -968.543 PRESSAVG: 2070300 756.995 -62.8239 226.546 -62.8239 333.3 20.9858 214.449 19.7285 -1062.79 GPRESSAVG: 2070300 752.7 -51.7708 215.342 -68.2207 341.838 28.7625 222.021 22.3526 -1065.39 ENERGY: 2070300 6403.6930 12202.4798 5120.0500 251.6443 -113837.3691 1283.2381 0.4800 0.0000 34997.2938 -53578.4902 306.6245 -88575.7840 -53395.1872 307.3697 -12542.9086 -72.5251 453800.6608 9.1678 9.7157 SMD 2070400 -23.3226 -2.636 -16.0016 0 -0 46.9381 PRESSURE: 2070400 -11365.5 -120.549 286.419 -120.549 -11868.1 225.063 274.558 213.987 -13203.3 GPRESSURE: 2070400 922.762 36.5825 324.158 -65.3953 221.154 21.4747 282.434 25.3735 -994.829 PRESSAVG: 2070400 797.395 -91.1782 85.4604 -91.1782 321.42 40.9455 75.2796 35.0651 -1095.28 GPRESSAVG: 2070400 798.972 -85.5312 84.7186 -82.0106 322.272 35.0475 71.3874 29.3171 -1093.4 ENERGY: 2070400 6332.1950 12200.2658 5111.1177 219.0303 -113997.1714 1339.7053 0.7275 0.0000 35161.2907 -53632.8390 308.0614 -88794.1298 -53448.6478 307.9568 -12145.6037 49.6956 453250.1989 7.8433 9.2811 SMD 2070500 -23.6364 -2.58849 -15.4987 0 -0 11.9294 PRESSURE: 2070500 -11970.5 -140.162 296.572 -140.162 -12739.1 -181.515 280.625 -197.138 -13917.5 GPRESSURE: 2070500 379.509 -86.8615 272.682 -128.784 -187.689 -227.405 342.151 -171.779 -1454.75 PRESSAVG: 2070500 835.093 37.4638 111.975 37.4638 327.444 6.90437 101.783 -5.94433 -1101.77 GPRESSAVG: 2070500 839.533 26.3985 118.277 28.9814 326.77 6.03469 103.759 2.79337 -1105.73 ENERGY: 2070500 6438.5911 12229.9990 5072.5265 239.1767 -113891.8849 1266.1421 2.0183 0.0000 34953.0833 -53690.3479 306.2372 -88643.4312 -53506.6683 307.1867 -12875.7181 -420.9755 453640.5462 20.2563 20.1918 SMD 2070600 -23.3903 -2.5372 -15.2489 0 0 -5.49736 PRESSURE: 2070600 -11962.3 66 -170.285 66 -12295.7 -183.167 -175.192 -199.573 -13381.8 GPRESSURE: 2070600 475.675 18.6955 -134.379 115.823 223.532 25.4679 -234.943 -21.1449 -1167.93 PRESSAVG: 2070600 767.413 -77.3991 114.468 -77.3991 388.09 24.3865 102.82 8.28871 -1225.4 GPRESSAVG: 2070600 766.143 -76.6633 111.437 -85.3519 390.044 27.1783 104.069 17.6517 -1219.68 ENERGY: 2070600 6296.1118 12240.2192 5137.7806 252.2859 -113784.7815 1182.3101 2.1792 0.0000 34943.4239 -53730.4708 306.1525 -88673.8946 -53544.9930 306.8126 -12546.6145 -156.2412 455036.3286 -23.3004 -21.1662 SMD 2070700 -23.045 -2.58971 -15.1713 0 0 -10.9552 PRESSURE: 2070700 -11539.5 206.366 90.4659 206.366 -12122 -94.3539 76.508 -103.348 -13421.6 GPRESSURE: 2070700 594.91 57.2464 -55.0524 304.277 288.813 -49.2216 -208.486 -36.9015 -1279.9 PRESSAVG: 2070700 731.298 55.5746 62.8758 55.5746 366.414 -21.2439 55.2399 -32.1887 -1160.66 GPRESSAVG: 2070700 733.328 66.6634 58.551 61.8729 362.441 -12.2884 55.8601 -50.3942 -1160.56 ENERGY: 2070700 6418.1364 12315.8663 5089.2389 256.8906 -113914.7040 1171.5728 1.6323 0.0000 35007.3519 -53654.0148 306.7126 -88661.3667 -53463.2277 306.6689 -12361.0443 -132.0607 454488.1170 -20.9815 -21.5959 SMD 2070800 -23.3227 -2.63804 -15.4209 0 -0 6.31257 PRESSURE: 2070800 -12397.5 194.513 150.13 194.513 -12231.2 124.602 150.116 107.514 -13578.6 GPRESSURE: 2070800 24.9596 -27.9565 137.874 115.793 -17.8478 120.239 23.7679 135.359 -1328.39 PRESSAVG: 2070800 790.215 79.001 116.193 79.001 355.253 -145.463 108.731 -161.048 -1042.58 GPRESSAVG: 2070800 790.681 77.4477 121.53 77.4941 350.717 -154.151 109.419 -152.877 -1047.46 ENERGY: 2070800 6433.7470 12420.8570 5074.6489 244.4614 -113974.6122 1282.6261 1.6008 0.0000 34848.0528 -53668.6183 305.3170 -88516.6711 -53491.5944 306.6933 -12735.7421 -440.4273 456248.1339 34.2945 31.3136 SMD 2070900 -23.6648 -2.52883 -15.0852 0 0 -17.0763 PRESSURE: 2070900 -11519.8 -115.481 91.8456 -115.481 -11843.6 -547.94 83.8251 -561.644 -13208.6 GPRESSURE: 2070900 1199.69 -141.645 111.127 -202.981 669.135 -323.144 191.692 -335.343 -995.456 PRESSAVG: 2070900 681.092 93.232 93.428 93.232 446.559 -93.608 88.8254 -106.559 -1126.38 GPRESSAVG: 2070900 677.091 85.1699 94.877 100.549 449.12 -94.5784 84.6401 -110.052 -1123.74 ENERGY: 2070900 6387.8007 12205.3074 5088.7847 275.3767 -113950.4753 1395.9905 1.5164 0.0000 34962.1546 -53633.5442 306.3167 -88595.6988 -53448.7884 307.6605 -12190.6554 291.1217 454827.0647 0.4233 0.8241 SMD 2071000 -23.9711 -2.24988 -14.7883 0 0 -37.7732 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2071000 -11537 -104.466 240.905 -104.466 -11901.2 -327.28 231.632 -340.225 -13455.1 GPRESSURE: 2071000 624.83 -67.9992 201.861 -78.0226 226.247 -166.941 476.575 -186.182 -1316.73 PRESSAVG: 2071000 631.977 96.0808 99.8967 96.0808 528.234 -114.697 93.0876 -130.051 -1132.86 GPRESSAVG: 2071000 627.577 89.6417 91.675 96.2292 528.176 -113.845 94.1519 -130.571 -1136.98 TIMING: 2071000 CPU: 48193.5, 0.0232516/step Wall: 48193.5, 0.0232516/step, 25.3765 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2071000 6356.1244 12184.6909 5036.7591 259.9805 -113629.5245 1060.2406 1.4583 0.0000 35120.9213 -53609.3494 307.7077 -88730.2706 -53418.3341 307.4894 -12297.7643 -155.2169 453918.7602 9.1173 6.2581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2071000 WRITING COORDINATES TO DCD FILE AT STEP 2071000 WRITING COORDINATES TO RESTART FILE AT STEP 2071000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2071000 FINISHED WRITING RESTART VELOCITIES SMD 2071100 -23.6717 -2.34251 -14.7932 0 0 -37.5059 PRESSURE: 2071100 -11541.1 73.1241 -118.014 73.1241 -11098.4 151.633 -146.709 142.507 -13514.6 GPRESSURE: 2071100 786.405 309.066 -23.5099 144.733 726.424 162.308 -114.942 134.682 -1250.88 PRESSAVG: 2071100 674.965 79.6454 49.7668 79.6454 607.865 0.125743 34.3203 -9.34291 -1206.13 GPRESSAVG: 2071100 678.775 90.3642 60.0809 74.4591 606.372 -1.03383 25.1654 -4.60905 -1201.33 ENERGY: 2071100 6267.8146 12330.8163 5094.1109 256.7170 -113512.7270 1065.7141 2.1170 0.0000 34904.5439 -53590.8931 305.8119 -88495.4370 -53407.0325 307.1941 -12051.3566 87.3149 452896.8410 25.5675 27.9371 SMD 2071200 -23.0103 -2.92393 -15.0856 0 0 -17.2616 PRESSURE: 2071200 -11553.4 326.321 -107.839 326.321 -11235.3 -146.056 -144.393 -151.495 -13319.2 GPRESSURE: 2071200 723.24 349.167 -46.8379 278.764 825.797 -305.828 -154.728 -220.035 -1126.97 PRESSAVG: 2071200 589.459 71.229 20.86 71.229 579.431 -49.2777 -8.64587 -54.3169 -1238.83 GPRESSAVG: 2071200 597.566 72.3389 13.3323 78.8372 580.486 -43.4844 6.55558 -56.453 -1238.76 ENERGY: 2071200 6313.0578 12267.6990 5018.5475 221.4585 -113582.2311 1110.5572 3.2481 0.0000 35127.8763 -53519.7866 307.7686 -88647.6630 -53334.5680 307.6541 -12035.9348 140.6889 454216.8214 -23.3116 -20.2351 SMD 2071300 -22.7039 -3.19725 -15.5479 0 -0 14.7935 PRESSURE: 2071300 -11978 124.368 -202.263 124.368 -12389.9 253.499 -227.504 256.028 -13995.5 GPRESSURE: 2071300 418.323 23.7084 -34.3003 31.4384 110.547 49.708 -94.0103 -50.683 -1653.15 PRESSAVG: 2071300 775.151 134.896 -23.4582 134.896 558.567 -120.578 -50.0549 -121.949 -1256.31 GPRESSAVG: 2071300 772.559 130.312 -16.0743 126.214 566.535 -122.958 -55.5357 -126.161 -1250.67 ENERGY: 2071300 6482.8069 12241.3187 5081.4980 233.7176 -113638.6861 1173.3140 1.6732 0.0000 34913.1938 -53511.1639 305.8877 -88424.3576 -53334.2372 308.5782 -12787.7937 -374.7611 454391.0919 25.8026 29.4744 SMD 2071400 -22.3971 -3.25241 -15.6215 0 -0 19.8339 PRESSURE: 2071400 -12008.4 -9.05198 319.847 -9.05198 -12116 -385.453 290.313 -385.776 -13100.3 GPRESSURE: 2071400 655.786 51.9065 -5.09415 177.169 222.829 -159.381 -54.3187 -182.441 -858.157 PRESSAVG: 2071400 640.368 59.0377 -38.6161 59.0377 553.261 -105.634 -66.5192 -102.889 -1236.06 GPRESSAVG: 2071400 638.213 61.7228 -34.956 57.5863 550.321 -107.301 -76.5985 -86.5447 -1244.59 ENERGY: 2071400 6420.1165 12346.9844 5047.5979 260.1284 -113580.0855 1129.8845 1.7642 0.0000 34887.1724 -53486.4372 305.6597 -88373.6096 -53305.2823 307.3892 -12408.2547 6.8193 454466.6742 -14.1451 -18.6860 SMD 2071500 -22.6574 -3.16511 -15.8926 0 -0 38.6058 PRESSURE: 2071500 -11770.6 14.871 137.78 14.871 -11644.1 38.8301 112.797 37.3959 -13757.6 GPRESSURE: 2071500 725.649 -17.4191 -67.2904 55.7078 705.01 163.074 85.0578 123.89 -1163.96 PRESSAVG: 2071500 729.289 75.9485 143.811 75.9485 590.145 35.3551 117.172 33.1028 -1150.42 GPRESSAVG: 2071500 727.436 81.4627 115.627 77.8507 582.527 45.3318 134.486 14.8019 -1152.2 ENERGY: 2071500 6380.7132 12362.9234 5045.7503 244.9530 -113836.6717 1206.4466 1.1415 0.0000 35101.8837 -53492.8599 307.5409 -88594.7436 -53300.0235 307.5268 -12390.7721 88.9002 454583.4525 56.3374 52.5871 SMD 2071600 -22.9169 -2.69283 -16.2841 0 -0 65.7376 PRESSURE: 2071600 -11645 191.702 230.646 191.702 -12151.9 52.4972 208.782 60.7546 -13688.5 GPRESSURE: 2071600 681.835 128.478 249.093 -48.8152 135.802 78.555 156.985 -57.9997 -1392.66 PRESSAVG: 2071600 620.817 106.157 88.589 106.157 504.275 -26.8797 67.1256 -23.5999 -1128.55 GPRESSAVG: 2071600 617.595 91.2348 114.225 106.667 504.898 -35.0676 50.644 -15.9712 -1125.68 ENERGY: 2071600 6329.3842 12335.1994 5012.0002 241.3245 -113465.5105 1011.8548 1.0574 0.0000 34980.6049 -53554.0851 306.4783 -88534.6900 -53357.8350 307.7656 -12495.1251 -191.6731 455121.4035 -1.1533 -1.0615 SMD 2071700 -22.8307 -2.49758 -16.8803 0 -0 107.091 PRESSURE: 2071700 -11133.6 99.3989 368.848 99.3989 -11108.2 -26.6975 354.024 -22.2222 -12918.9 GPRESSURE: 2071700 889.89 -1.56503 384.283 -257.067 932.453 -95.9454 440.435 -198.735 -836.784 PRESSAVG: 2071700 689.076 73.2866 136.461 73.2866 537.355 -100.472 114.63 -95.7634 -1172.83 GPRESSAVG: 2071700 685.152 71.9687 130.166 65.5296 536.524 -105.084 125.233 -96.838 -1169.17 ENERGY: 2071700 6325.4089 12383.8437 5021.0386 256.8016 -113674.5158 1210.7304 1.1738 0.0000 34933.1925 -53542.3264 306.0629 -88475.5189 -53357.9256 306.5919 -11720.2518 328.5198 454372.7972 17.8679 17.5029 SMD 2071800 -22.8789 -2.37454 -17.2126 0 -0 130.104 PRESSURE: 2071800 -11927 18.9873 479.382 18.9873 -11840.8 165.541 459.639 162.298 -13848.8 GPRESSURE: 2071800 523.976 -29.6578 223.405 -12.707 209.437 0.451027 133.854 60.353 -1698.07 PRESSAVG: 2071800 653.312 77.3547 39.1051 77.3547 370.233 -82.3608 22.0751 -81.8455 -1076.97 GPRESSAVG: 2071800 657.754 86.0592 40.137 86.1961 379.002 -82.7084 12.6614 -83.9467 -1075.79 ENERGY: 2071800 6424.6708 12253.8294 4983.5610 253.0290 -113626.1668 972.7347 1.4164 0.0000 35287.5345 -53449.3910 309.1674 -88736.9255 -53260.0353 307.6901 -12538.8717 -321.5528 454609.2135 -17.8075 -13.0109 SMD 2071900 -23.147 -2.46701 -16.476 0 -0 78.8576 PRESSURE: 2071900 -11567.9 697.94 -60.425 697.94 -11452.7 -470.465 -76.1667 -476.241 -13844.7 GPRESSURE: 2071900 649.767 566.656 26.2393 433.758 523.962 -139.496 -50.9229 -298.793 -1704.47 PRESSAVG: 2071900 605.561 82.9196 -22.7682 82.9196 638.075 -193.248 -41.3433 -196.913 -1193.58 GPRESSAVG: 2071900 614.255 88.5681 -9.28682 73.7325 631.519 -188.314 -45.8242 -190.674 -1191.69 ENERGY: 2071900 6316.9476 12393.0421 5049.4962 239.1490 -113481.4799 1061.4393 2.0790 0.0000 34945.8496 -53473.4770 306.1738 -88419.3266 -53288.0171 308.8708 -12288.4406 -176.9124 455090.1719 16.6857 18.0279 SMD 2072000 -23.1951 -2.45947 -16.0341 0 -0 48.0881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2072000 -11820.1 -77.5969 174.394 -77.5969 -12068.1 -151.055 166.124 -158.844 -13512.4 GPRESSURE: 2072000 496.22 -149.676 68.9788 -262.338 210.199 52.4657 73.0992 60.6883 -1367.93 PRESSAVG: 2072000 566.866 87.8569 -64.6297 87.8569 452.095 -111.969 -75.2401 -116.965 -1092.34 GPRESSAVG: 2072000 564.918 81.547 -81.5073 87.2913 451.742 -113.69 -59.1597 -124.237 -1094.43 TIMING: 2072000 CPU: 48216.6, 0.0230919/step Wall: 48216.6, 0.0230919/step, 25.1958 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2072000 6345.7514 12353.3886 5085.2577 259.7573 -113324.4141 1040.7057 1.5316 0.0000 34765.4391 -53472.5826 304.5932 -88238.0217 -53292.6391 306.9325 -12466.8565 -220.5037 455477.2019 -24.4596 -25.9214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2072000 WRITING COORDINATES TO DCD FILE AT STEP 2072000 WRITING COORDINATES TO RESTART FILE AT STEP 2072000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2072000 FINISHED WRITING RESTART VELOCITIES SMD 2072100 -23.1287 -2.44556 -15.4864 0 -0 9.96028 PRESSURE: 2072100 -11350.2 19.8611 297.057 19.8611 -11596.6 -461.54 287.248 -470.032 -13018.2 GPRESSURE: 2072100 1306.8 -0.0961785 174.169 25.7189 565.25 -140.472 1.35784 -229.479 -841.824 PRESSAVG: 2072100 548.467 13.6025 111.912 13.6025 428.349 -117.468 103.755 -125.136 -984.667 GPRESSAVG: 2072100 550.748 18.3594 109.157 26.2317 431.326 -109.389 89.4362 -118.205 -993.323 ENERGY: 2072100 6429.4877 12135.3695 5038.2558 231.5972 -114042.9643 1508.3143 1.6036 0.0000 35280.5641 -53417.7722 309.1064 -88698.3363 -53227.8021 307.9063 -11988.3225 343.4078 453934.0637 -2.6172 -3.7499 SMD 2072200 -23.299 -2.051 -14.9969 0 0 -24.1189 PRESSURE: 2072200 -11604.3 -80.0471 24.7706 -80.0471 -11545.3 138.799 18.6838 133.846 -13410.9 GPRESSURE: 2072200 741.787 -108.083 -34.1965 -21.4121 343.994 22.211 -98.1734 96.1004 -1292.57 PRESSAVG: 2072200 605.807 35.2362 116.851 35.2362 428.774 48.6527 109.289 43.3191 -1082.48 GPRESSAVG: 2072200 594.98 25.5109 129.804 24.1927 434.798 41.447 112.982 44.3891 -1078.4 ENERGY: 2072200 6439.1142 12252.1251 4982.5394 239.6617 -113282.3443 923.0972 1.6914 0.0000 34958.9903 -53485.1250 306.2889 -88444.1152 -53302.7789 307.8250 -12186.8318 -68.9297 455202.8848 -15.9669 -16.2081 LDB: ============= START OF LOAD BALANCING ============== 48265.6 LDB: ============== END OF LOAD BALANCING =============== 48265.6 SMD 2072300 -23.7093 -2.43954 -14.4028 0 0 -65.4627 PRESSURE: 2072300 -12122.6 284.938 150.147 284.938 -11381.4 -179.401 133.325 -189.389 -13883.5 GPRESSURE: 2072300 402.105 165.87 87.6894 -25.4103 529.775 -50.4451 -0.210543 -218.099 -1365 PRESSAVG: 2072300 576.952 63.8787 115.629 63.8787 621.06 -32.2576 104.199 -41.1431 -1162.97 GPRESSAVG: 2072300 585.291 53.9671 114.174 71.3369 615.783 -33.636 110.424 -53.7781 -1158.67 ENERGY: 2072300 6387.5361 12231.4697 5055.0095 229.1409 -113776.4688 1319.6013 2.9098 0.0000 35066.7921 -53484.0094 307.2334 -88550.8015 -53300.5151 307.7320 -12462.5171 -144.3723 454608.2600 11.6794 14.1334 LDB: ============= START OF LOAD BALANCING ============== 48268 LDB: TIME 48268 LOAD: AVG 1.54217 MAX 1.5856 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25713 LDB: TIME 48268 LOAD: AVG 1.54217 MAX 1.5856 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25713 LDB: ============== END OF LOAD BALANCING =============== 48268 SMD 2072400 -24.103 -2.29732 -14.1004 0 0 -86.5409 PRESSURE: 2072400 -11155 433.291 56.0504 433.291 -11542.7 158.664 47.1015 138.513 -13660 GPRESSURE: 2072400 1158.42 287.01 109.467 224.759 674.776 162.548 56.4961 26.0086 -990.186 PRESSAVG: 2072400 681.859 1.26614 82.473 1.26614 587.425 29.8603 65.4792 14.8135 -1236.4 GPRESSAVG: 2072400 682.6 20.8168 89.8997 -3.57104 589.955 33.0533 54.7005 22.3784 -1237.43 ENERGY: 2072400 6348.1060 12313.7062 5123.8589 258.6894 -113837.4158 1168.7669 1.8874 0.0000 35159.7887 -53462.6122 308.0482 -88622.4009 -53278.1047 307.9789 -12119.2475 281.0028 453823.5450 10.9622 11.7073 SMD 2072500 -23.2717 -2.35317 -14.4782 0 0 -60.3615 PRESSURE: 2072500 -11183.5 -188.968 250.614 -188.968 -11435.6 -122.235 237.77 -132.868 -13476 GPRESSURE: 2072500 918.912 -277.4 -94.5307 -312.806 941.158 -337.135 53.1912 -97.4808 -1223.93 PRESSAVG: 2072500 555.189 35.7678 178.641 35.7678 613.242 -46.1078 166.484 -58.9105 -1234.62 GPRESSAVG: 2072500 551.033 35.9408 164.173 44.7018 614.331 -36.4567 160.407 -60.5414 -1232.31 ENERGY: 2072500 6367.5791 12294.8208 5101.4122 234.2250 -113929.6093 1431.9820 1.4694 0.0000 35100.1631 -53397.9578 307.5258 -88498.1209 -53209.6827 308.0170 -12031.6995 212.0470 454358.6994 -22.0627 -22.3143 SMD 2072600 -23.3627 -2.53225 -14.2528 0 0 -76.0963 PRESSURE: 2072600 -12121.4 137.384 -44.4435 137.384 -11910.9 21.9088 -47.3067 14.6968 -14043.9 GPRESSURE: 2072600 232.356 52.2137 -99.9344 28.1721 151.704 -260.486 -107.536 -69.1317 -1831.41 PRESSAVG: 2072600 694.033 -3.81165 50.815 -3.81165 608.172 59.9667 43.5566 51.7153 -1258.61 GPRESSAVG: 2072600 700.59 -12.616 43.4669 -17.5135 606.23 48.1192 60.4059 54.0806 -1262.86 ENERGY: 2072600 6449.9249 12264.3980 5037.4580 247.1930 -113557.5654 1053.9087 1.2426 0.0000 35165.0696 -53338.3707 308.0945 -88503.4403 -53150.9760 308.2436 -12692.0504 -482.4490 455282.9349 14.5331 14.6529 SMD 2072700 -23.2973 -2.20155 -14.1046 0 0 -86.4589 PRESSURE: 2072700 -12123.8 82.3218 300.293 82.3218 -11424.9 -88.9518 290.574 -86.5839 -13473 GPRESSURE: 2072700 431.101 20.7774 99.0242 55.3573 674.896 -44.7992 186.062 -361.434 -1146.02 PRESSAVG: 2072700 638.484 44.7255 135.777 44.7255 669.494 14.4761 129.202 10.8894 -1239.59 GPRESSAVG: 2072700 642.015 47.0239 133.069 57.5457 666.284 17.0566 126.845 12.777 -1237.62 ENERGY: 2072700 6426.5894 12381.8914 5038.9836 240.5696 -113690.9293 1201.7506 1.9072 0.0000 35122.5100 -53276.7275 307.7216 -88399.2375 -53097.1953 308.5439 -12340.5995 -13.3394 455119.4341 22.7947 23.5611 SMD 2072800 -23.8888 -1.92927 -13.9375 0 0 -98.142 PRESSURE: 2072800 -11732.2 -30.5527 223.974 -30.5527 -11605.2 34.4648 209.812 28.8637 -13086.9 GPRESSURE: 2072800 815.23 -222.019 203.541 -156.684 418.106 99.5258 198.569 -38.8849 -829.858 PRESSAVG: 2072800 603.396 -15.552 116.927 -15.552 582.228 4.4905 104.242 6.04529 -1277.59 GPRESSAVG: 2072800 599.608 -16.0366 127.115 -17.7392 584.181 2.15002 109.052 4.32295 -1278.78 ENERGY: 2072800 6468.5218 12325.8987 5117.5718 252.5492 -113395.0457 1089.9631 0.9980 0.0000 35000.7420 -53138.8011 306.6547 -88139.5431 -52962.1952 308.1987 -12141.4472 134.4928 455041.4010 -30.6548 -31.6643 SMD 2072900 -23.4897 -1.93242 -14.0449 0 0 -90.7456 PRESSURE: 2072900 -12303 -137.008 99.4441 -137.008 -12072 230.985 89.2602 216.621 -14001.2 GPRESSURE: 2072900 12.0952 -76.3864 238.28 -155.421 -86.9394 95.4504 63.4819 12.0464 -1657.74 PRESSAVG: 2072900 643.92 -31.5427 85.067 -31.5427 542.965 64.6265 71.7362 55.6501 -1113.49 GPRESSAVG: 2072900 637.932 -37.9947 95.596 -24.5994 537.978 52.8452 66.2547 61.293 -1110 ENERGY: 2072900 6545.5219 12276.5169 5027.4261 234.8058 -113082.9306 715.5375 0.8924 0.0000 35168.7826 -53113.4474 308.1270 -88282.2300 -52933.6579 309.4265 -12792.0790 -577.5279 456134.8342 24.4636 21.9701 SMD 2073000 -23.2853 -2.31739 -14.6121 0 0 -51.4073 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2073000 -11682.6 220.421 41.5304 220.421 -11714.6 532.844 25.3212 516.872 -13665.8 GPRESSURE: 2073000 665.41 93.7347 199.204 59.7248 708.22 430.055 -24.9626 136.528 -1011.79 PRESSAVG: 2073000 625.715 -19.2432 79.3455 -19.2432 589.568 135.402 61.5055 118.246 -1205.05 GPRESSAVG: 2073000 619.589 -7.19375 78.1804 -34.1082 598.744 143.797 60.1649 104.771 -1207.36 TIMING: 2073000 CPU: 48239.9, 0.0233056/step Wall: 48239.9, 0.0233056/step, 25.4225 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2073000 6399.8745 12188.8490 5079.8578 235.4962 -113604.8258 1273.9271 2.7158 0.0000 35262.0918 -53162.0136 308.9445 -88424.1054 -52978.2372 308.9560 -12354.3507 120.6134 454805.0054 3.4098 3.6594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2073000 WRITING COORDINATES TO DCD FILE AT STEP 2073000 WRITING COORDINATES TO RESTART FILE AT STEP 2073000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2073000 FINISHED WRITING RESTART VELOCITIES SMD 2073100 -23.3068 -2.69237 -15.2241 0 0 -8.95743 PRESSURE: 2073100 -11279.5 -239.174 -251.122 -239.174 -11737.9 104.418 -268.635 98.1858 -13501.3 GPRESSURE: 2073100 866.874 -195.465 -289.192 -227.783 269.322 -5.22048 -271.133 18.4275 -1353.9 PRESSAVG: 2073100 613.695 -43.7431 160.774 -43.7431 552.08 133.884 143.66 123.813 -1175.98 GPRESSAVG: 2073100 615.985 -47.331 153.112 -29.9284 549.825 133.405 150.796 138.387 -1178.86 ENERGY: 2073100 6324.7372 12389.5952 5018.1147 252.2344 -113665.2770 1144.3611 2.3094 0.0000 35360.0977 -53173.8274 309.8032 -88533.9251 -52980.4805 309.3486 -12172.8895 -72.5685 455033.1976 -3.4022 -4.3504 SMD 2073200 -22.7947 -2.77512 -14.7853 0 0 -39.5161 PRESSURE: 2073200 -11741.2 -64.546 125.573 -64.546 -11556.1 141.575 106.041 138.807 -13232.4 GPRESSURE: 2073200 348.236 244.261 -10.034 -61.4768 493.768 69.0929 61.6537 28.5602 -996.391 PRESSAVG: 2073200 643.021 -53.7845 38.1166 -53.7845 579.934 20.4734 18.0993 17.3542 -1188.84 GPRESSAVG: 2073200 646.221 -54.1193 34.1222 -54.19 575.666 23.9684 15.3729 23.5505 -1188.98 ENERGY: 2073200 6291.9307 12206.3405 5116.6619 243.7843 -113535.5558 1131.0473 1.3256 0.0000 35409.4235 -53135.0420 310.2353 -88544.4655 -52938.7866 309.0386 -12176.5687 -51.4624 454731.2554 11.3727 10.9697 SMD 2073300 -22.9962 -2.55927 -14.8473 0 0 -35.2729 PRESSURE: 2073300 -11447.6 -266.985 133.207 -266.985 -11372.8 249.904 117.229 252.563 -13091.3 GPRESSURE: 2073300 488.979 -21.014 141.022 -42.7836 648.627 140.214 131.6 102.678 -980.58 PRESSAVG: 2073300 532.029 12.1239 95.4989 12.1239 529.324 71.2646 77.464 70.4941 -1121.42 GPRESSAVG: 2073300 534.663 15.7063 106.708 -0.658359 531.978 67.309 71.5004 62.9972 -1114.5 ENERGY: 2073300 6374.8611 12185.1062 5054.9876 252.3412 -113571.2496 1236.2488 1.1591 0.0000 35333.3729 -53133.1726 309.5690 -88466.5455 -52941.7709 308.6903 -11970.5691 52.3421 455007.1668 -20.0207 -15.9525 SMD 2073400 -22.7274 -2.82169 -14.4638 0 0 -61.9906 PRESSURE: 2073400 -11604.4 115.312 287.551 115.312 -11641.6 76.8797 274.435 76.2834 -13218.5 GPRESSURE: 2073400 582.649 111.336 293.963 158.849 367.314 105.954 40.611 192.192 -1387.44 PRESSAVG: 2073400 557.727 -25.7739 58.1387 -25.7739 542.237 80.0221 43.6079 78.2084 -1209.59 GPRESSAVG: 2073400 556.637 -22.0422 55.1274 -20.3973 542.806 84.5416 47.0135 82.7638 -1207.65 ENERGY: 2073400 6384.6845 12184.9978 5127.7684 253.5135 -113428.2234 1190.2478 1.0828 0.0000 35228.7113 -53057.2172 308.6521 -88285.9285 -52866.4613 308.6417 -12154.8143 -145.8245 455096.8126 -36.5429 -36.0674 SMD 2073500 -22.6298 -2.77219 -14.2696 0 0 -75.5513 PRESSURE: 2073500 -11163.1 -219.098 230.416 -219.098 -11829.9 199.934 216.225 192.305 -13471.6 GPRESSURE: 2073500 1138.99 -83.7108 11.1971 -271.519 287.234 170.477 -74.9718 192.37 -1300.49 PRESSAVG: 2073500 733.74 -33.8197 192.923 -33.8197 475.972 121.103 178.629 117.168 -1156.16 GPRESSAVG: 2073500 739.453 -47.966 184.426 -33.3505 474.18 122.216 177.416 110.359 -1159.28 ENERGY: 2073500 6276.6744 12420.7890 5089.2066 254.6388 -113586.4112 1198.6106 1.2323 0.0000 35247.6303 -53097.6292 308.8178 -88345.2595 -52910.8151 309.3187 -12154.8835 41.9112 454306.9909 17.8491 18.1163 SMD 2073600 -23.0237 -3.33369 -13.681 0 0 -116.517 PRESSURE: 2073600 -11661.5 -225.771 -196.92 -225.771 -11802 383.282 -209.242 374.465 -13788 GPRESSURE: 2073600 624.887 -119.36 -247.049 -128.836 117.634 17.6138 -242.837 41.3648 -1685.87 PRESSAVG: 2073600 837.969 -5.19048 63.4626 -5.19048 500.578 -10.9812 50.3379 -19.5279 -1320.18 GPRESSAVG: 2073600 833.728 0.262402 65.9605 -11.4643 506.754 -10.2016 54.6436 -20.709 -1319 ENERGY: 2073600 6403.2820 12423.9927 5107.3700 258.1169 -113812.7778 1445.9877 1.2179 0.0000 34983.2470 -53189.5637 306.5015 -88172.8106 -53004.2330 308.9223 -12417.1588 -314.4502 455582.6471 6.1233 7.1593 SMD 2073700 -23.5588 -3.4583 -13.5884 0 0 -123.02 PRESSURE: 2073700 -11678.1 -184.438 -144.149 -184.438 -12357.5 432.878 -149.011 420.959 -13630.1 GPRESSURE: 2073700 712.571 -0.273499 -114.647 -65.1257 168.172 134.384 -110.397 126.648 -1295.03 PRESSAVG: 2073700 732.122 -60.4005 59.4027 -60.4005 386.796 152.428 51.1596 140.058 -1162.42 GPRESSAVG: 2073700 724.268 -65.1534 62.1237 -58.4754 386.268 149.716 51.2136 132.086 -1160.56 ENERGY: 2073700 6414.1353 12165.2133 5014.2257 260.9896 -113314.7914 1254.0339 0.7020 0.0000 35059.8551 -53145.6367 307.1726 -88205.4918 -52963.9925 308.9840 -12555.2567 -138.0954 456329.3212 -14.5016 -16.6752 SMD 2073800 -23.6634 -3.23459 -13.8424 0 0 -105.442 PRESSURE: 2073800 -11689 -14.414 -74.7822 -14.414 -12077.6 625.697 -81.1067 612.386 -13348.2 GPRESSURE: 2073800 952.39 57.1508 9.18911 149.827 624.062 268.214 81.6009 197.328 -990.205 PRESSAVG: 2073800 791.945 -4.86267 91.9057 -4.86267 362.857 109.362 86.5539 97.0623 -1187.07 GPRESSAVG: 2073800 796.32 -7.21558 95.3612 -3.13046 360.178 104.326 84.1925 105.186 -1193.54 ENERGY: 2073800 6321.3582 12315.8717 5012.4804 243.1792 -113646.0399 1301.7649 1.4138 0.0000 35444.2244 -53005.7474 310.5402 -88449.9717 -52820.2860 308.6981 -12371.6371 195.4155 454788.6585 -10.7562 -12.3462 SMD 2073900 -23.6035 -2.9464 -14.5547 0 0 -56.0235 PRESSURE: 2073900 -12046 -258.208 27.3028 -258.208 -11760.6 318.839 27.2941 315.048 -13486.7 GPRESSURE: 2073900 284.404 -159.44 171.131 -42.3734 519.057 165.377 96.1537 276.914 -1563.08 PRESSAVG: 2073900 801.038 36.2817 37.3474 36.2817 503.463 121.719 36.6152 111.768 -1214.54 GPRESSAVG: 2073900 795.765 41.8103 41.6222 38.6788 501.494 132.204 38.1961 114.263 -1214.14 ENERGY: 2073900 6418.9737 12203.5312 5066.1423 242.6679 -113622.3731 1306.0195 0.4656 0.0000 35311.8407 -53072.7323 309.3804 -88384.5730 -52890.6103 309.5237 -12431.0873 -253.2079 455695.5505 29.9885 27.7044 SMD 2074000 -24.0378 -2.89766 -14.4406 0 0 -64.0182 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2074000 WRITING COORDINATES TO RESTART FILE AT STEP 2074000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2074000 -11250.1 -376.678 291.915 -376.678 -11646.3 402.907 293.269 391.588 -12889.8 GPRESSURE: 2074000 983.541 -96.0676 102.042 -287.693 1077.27 212.129 208.358 368.44 -705.147 PRESSAVG: 2074000 661.423 -53.6317 9.81929 -53.6317 423.563 196.283 14.868 188.661 -1165.19 GPRESSAVG: 2074000 663.719 -52.9401 2.84056 -45.9844 422.739 194.495 17.0101 197.35 -1168.5 TIMING: 2074000 CPU: 48263, 0.0231406/step Wall: 48263, 0.0231406/step, 25.2362 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2074000 6326.1738 12288.8109 5093.4141 260.5914 -113974.4022 1665.5199 0.3094 0.0000 35213.5019 -53126.0808 308.5188 -88339.5827 -52942.7481 309.1318 -11928.7404 451.8886 454327.0407 -26.7343 -27.3474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2074000 WRITING VELOCITIES TO RESTART FILE AT STEP 2074000 FINISHED WRITING RESTART VELOCITIES SMD 2074100 -24.1295 -2.5199 -14.18 0 0 -82.1936 PRESSURE: 2074100 -11803 -170.992 389.127 -170.992 -11682.7 305.507 396.252 298.298 -13575.4 GPRESSURE: 2074100 656.424 -29.8443 305.907 -191.644 496.914 131.552 304.275 169.459 -1451.35 PRESSAVG: 2074100 629.109 -32.2548 129.788 -32.2548 569.858 83.0804 133.199 73.6302 -1101.76 GPRESSAVG: 2074100 626.55 -39.1041 136.549 -44.5683 576.388 77.8203 129.327 67.0817 -1102.41 ENERGY: 2074100 6488.5507 12215.4349 5089.5187 261.7350 -113938.1849 1330.2345 0.4359 0.0000 35371.2964 -53180.9789 309.9013 -88552.2753 -52993.5598 309.4367 -12353.7103 -99.3368 454940.8882 32.4033 33.5090 SMD 2074200 -23.2404 -2.32059 -13.8251 0 0 -106.922 PRESSURE: 2074200 -11776.9 -53.6227 -15.1248 -53.6227 -11923.6 213.157 -4.68316 206.822 -13429.4 GPRESSURE: 2074200 338.191 -69.8084 -80.8744 -6.51359 296.445 222.098 16.312 219.421 -1377.41 PRESSAVG: 2074200 640.636 76.8254 48.1949 76.8254 526.197 237.689 54.3843 230.049 -1171.8 GPRESSAVG: 2074200 641.129 74.944 37.4078 79.8633 523.613 238.964 65.2587 237.478 -1167.87 ENERGY: 2074200 6394.0264 12111.5427 5081.0214 255.2497 -113654.2159 1388.6209 1.0559 0.0000 35152.7662 -53269.9328 307.9867 -88422.6990 -53090.8349 309.4569 -12376.6249 -247.5927 454483.6494 -1.6544 -1.0412 SMD 2074300 -22.6447 -2.07792 -14.117 0 0 -86.7105 PRESSURE: 2074300 -10745.9 108.312 339.155 108.312 -11559.2 -19.2451 337.187 -24.0337 -13349.8 GPRESSURE: 2074300 1200.09 141.24 470.007 102.781 757.395 72.5411 204.841 -55.9048 -1111.14 PRESSAVG: 2074300 630.441 53.97 52.2091 53.97 521.815 151.238 59.9558 150.225 -1186.74 GPRESSAVG: 2074300 636.147 59.3624 51.9591 59.3613 530.44 157.493 46.3649 146.084 -1186.16 ENERGY: 2074300 6399.5505 12296.6307 5068.4444 237.1624 -113672.3491 1268.2007 0.7127 0.0000 35265.7292 -53135.9185 308.9764 -88401.6477 -52953.9901 308.9045 -11884.9797 282.1169 454941.1659 -11.4939 -6.5262 SMD 2074400 -22.8023 -1.60257 -14.1433 0 0 -84.9513 PRESSURE: 2074400 -11566 160.11 -97.5073 160.11 -11649.4 -212.657 -103.566 -220.46 -13636.3 GPRESSURE: 2074400 568.416 262.648 14.599 134.281 527.118 27.7889 -68.073 -50.7225 -1376.95 PRESSAVG: 2074400 591.642 113.866 130.943 113.866 551.318 26.8309 128.904 19.9148 -1178.1 GPRESSAVG: 2074400 592.793 117.246 133.128 109.038 541.379 19.4696 129.286 20.3238 -1179.47 ENERGY: 2074400 6391.0663 12332.9364 5072.8053 263.4689 -113456.7471 1170.2108 0.6887 0.0000 35058.0631 -53167.5075 307.1569 -88225.5706 -52986.3334 308.7903 -12283.9217 -93.8039 454972.5950 -11.7143 -15.1001 SMD 2074500 -22.9172 -1.53733 -14.1927 0 0 -81.5905 PRESSURE: 2074500 -12155.3 -245.777 -200.022 -245.777 -11731.8 277.202 -189.238 263.06 -13395.1 GPRESSURE: 2074500 430.507 -187.568 67.4149 -135.048 702.235 169.47 -113.373 125.658 -1163.01 PRESSAVG: 2074500 626.313 47.6403 104.852 47.6403 560.174 112.887 108.084 99.4062 -1211.02 GPRESSAVG: 2074500 631.693 51.0875 105.543 51.1768 555.695 113.817 116.392 99.3167 -1207.26 ENERGY: 2074500 6456.0001 12190.1475 5106.1760 244.8191 -113646.3007 1320.1657 2.1216 0.0000 35205.7048 -53121.1658 308.4505 -88326.8706 -52934.3399 308.3337 -12427.3991 -10.0887 455422.1514 -8.1783 -6.6240 SMD 2074600 -22.8071 -1.63029 -14.4306 0 0 -65.1282 PRESSURE: 2074600 -12052.8 5.36145 29.2599 5.36145 -12023.9 -38.3384 41.4584 -55.6427 -13463.5 GPRESSURE: 2074600 448.042 -127.131 97.8264 29.4948 469.544 -36.9814 -3.80673 150.847 -1189.15 PRESSAVG: 2074600 669.876 60.8176 34.0011 60.8176 455.034 -58.47 44.1215 -73.7156 -1097.46 GPRESSAVG: 2074600 668.53 49.7721 32.1215 62.0754 469.742 -63.9783 44.6947 -75.7304 -1102.36 ENERGY: 2074600 6448.0353 12130.7891 5083.9737 246.2392 -113450.6836 1070.7202 2.2011 0.0000 35343.6855 -53125.0394 309.6594 -88468.7249 -52941.3760 309.0624 -12513.3870 -90.5229 455593.2134 9.1495 11.9702 SMD 2074700 -22.7692 -1.91442 -14.9794 0 0 -27.0713 PRESSURE: 2074700 -11365.3 229.955 -11.3004 229.955 -12127 -427.546 -7.45736 -440.499 -13931.6 GPRESSURE: 2074700 675.494 273.218 131.132 237.269 371.492 -41.4362 167.022 -348.379 -1519.78 PRESSAVG: 2074700 670.038 47.5941 98.7575 47.5941 532.594 -39.8747 106.265 -54.1245 -1195.66 GPRESSAVG: 2074700 667.49 49.3207 108.358 38.5978 525.631 -31.2957 105.28 -54.3659 -1192.94 ENERGY: 2074700 6405.7682 12366.4417 5076.0774 257.8021 -113295.9540 931.3762 1.1747 0.0000 35053.7504 -53203.5632 307.1192 -88257.3136 -53012.0389 309.1651 -12474.6320 -157.5970 455733.1890 2.3238 0.0614 SMD 2074800 -22.7336 -2.57941 -15.0594 0 0 -21.5782 PRESSURE: 2074800 -11108.2 28.6715 -237.467 28.6715 -11727.2 -269.016 -240.178 -281.818 -12639 GPRESSURE: 2074800 1142.44 -144.365 -21.3961 -129.629 836.58 -32.3936 13.5028 -306.354 -463.151 PRESSAVG: 2074800 644.326 -13.2216 107.983 -13.2216 448.947 -85.3586 111.281 -97.5456 -1118.76 GPRESSAVG: 2074800 636.063 3.56565 100.25 -21.3497 442.603 -87.0911 101.236 -88.4409 -1118.39 ENERGY: 2074800 6356.0786 12140.0726 5077.7017 254.5567 -113607.8532 1422.1574 0.4843 0.0000 35190.1488 -53166.6530 308.3142 -88356.8018 -52981.2302 308.3133 -11824.8338 505.2880 453891.4723 -8.4973 -13.2414 SMD 2074900 -22.8682 -2.5834 -14.7984 0 0 -39.7844 PRESSURE: 2074900 -11904.9 78.7294 141.249 78.7294 -11524.5 98.3446 131.389 89.8166 -12971.9 GPRESSURE: 2074900 392.473 -6.67307 180.516 57.6181 548.94 241.916 124.766 132.168 -919.244 PRESSAVG: 2074900 717.089 -6.12932 -68.0693 -6.12932 399.973 -62.9081 -71.0323 -73.8813 -1167.33 GPRESSAVG: 2074900 717.364 -12.4214 -59.7599 7.857 401.683 -56.5563 -62.8596 -90.8752 -1170.82 ENERGY: 2074900 6286.7867 12265.6277 5048.1224 240.9081 -113380.8029 1260.3965 0.5486 0.0000 35045.5397 -53232.8733 307.0472 -88278.4131 -53040.8794 308.2184 -12133.7664 7.3899 455036.3692 -16.7546 -17.2578 SMD 2075000 -23.0586 -2.32294 -14.8348 0 0 -37.3225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2075000 -11842.1 -272.38 222.607 -272.38 -12060.9 -234.415 217.196 -238.632 -12917 GPRESSURE: 2075000 419.301 -73.2904 234.536 -135.853 204.74 -26.4071 202.716 14.4308 -1081.31 PRESSAVG: 2075000 627.959 -2.24261 80.9492 -2.24261 427.012 -73.9364 76.991 -80.218 -1044.19 GPRESSAVG: 2075000 629.554 -14.9053 68.1138 -0.342786 435.093 -81.2064 83.9356 -69.7802 -1044.37 TIMING: 2075000 CPU: 48286.1, 0.023088/step Wall: 48286.1, 0.023088/step, 25.1724 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2075000 6343.2751 12246.6391 5009.1415 271.4191 -113305.0755 1099.0061 0.8998 0.0000 35184.2930 -53150.4017 308.2629 -88334.6947 -52964.2100 307.3403 -12273.3337 -152.4219 456296.1714 3.5938 6.7605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2075000 WRITING COORDINATES TO DCD FILE AT STEP 2075000 WRITING COORDINATES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART VELOCITIES SMD 2075100 -23.054 -2.40419 -14.2973 0 0 -74.7404 PRESSURE: 2075100 -11271.1 -98.7184 -94.4732 -98.7184 -11455.5 -182.863 -107.617 -185.494 -12951 GPRESSURE: 2075100 848.074 -51.7609 184.624 58.7989 932.994 52.3672 -136.853 -203.512 -587.012 PRESSAVG: 2075100 625.538 -22.0353 25.5789 -22.0353 420.346 -91.1731 16.1748 -94.1782 -1073.39 GPRESSAVG: 2075100 623.374 -13.1988 30.5411 -31.4822 416.968 -100.766 11.9591 -97.4296 -1070.96 ENERGY: 2075100 6377.2269 12327.6230 5078.6414 233.2103 -113541.0673 1340.7410 1.3750 0.0000 35129.5527 -53052.6970 307.7833 -88182.2497 -52863.1877 307.4782 -11892.5190 398.0185 454700.5893 -9.1681 -10.2050 SMD 2075200 -22.9716 -2.06121 -13.7742 0 0 -111.15 PRESSURE: 2075200 -11607.7 194.45 177.667 194.45 -11516.8 -57.4608 159.678 -62.1304 -13034 GPRESSURE: 2075200 708.783 88.1447 54.5572 242.34 738.123 -34.7822 44.1802 -158.05 -811.365 PRESSAVG: 2075200 674.72 -24.7835 36.7223 -24.7835 514.209 -179.008 24.7632 -185.402 -1131.32 GPRESSAVG: 2075200 677.193 -31.5084 31.0865 -16.9486 514.732 -175.579 22.5983 -182.154 -1133.19 ENERGY: 2075200 6446.4803 12240.1610 5074.1701 255.7885 -113510.2297 1305.9452 1.7557 0.0000 35164.1402 -53021.7888 308.0863 -88185.9290 -52834.5638 308.7547 -12052.8280 211.8469 454921.1504 19.2018 19.5792 SMD 2075300 -23.1562 -1.93868 -14.1501 0 0 -85.1025 PRESSURE: 2075300 -11411 246.439 -201.585 246.439 -11502.4 -436.93 -217.079 -437.163 -12946.8 GPRESSURE: 2075300 879.803 124.139 -214.71 -55.5927 786.95 -478.651 -254.599 -432.462 -674.893 PRESSAVG: 2075300 733.05 -31.5674 75.4844 -31.5674 528.433 -142.139 58.0505 -143.264 -1204.18 GPRESSAVG: 2075300 732.359 -30.6393 79.2611 -34.413 529.159 -140.919 51.2388 -149.124 -1200.29 ENERGY: 2075300 6401.4657 12248.4422 5086.2624 252.8457 -113755.2554 1465.7027 1.4001 0.0000 35422.9664 -52876.1703 310.3540 -88299.1366 -52693.4530 309.0679 -11953.3718 330.6200 453875.3534 19.1021 20.4078 SMD 2075400 -23.2255 -1.86223 -14.8524 0 0 -36.382 PRESSURE: 2075400 -11870 -377.937 360.991 -377.937 -12505.1 127.896 359.003 139.882 -13813.7 GPRESSURE: 2075400 336.342 -227.427 304.366 -385.64 175.18 165.436 271.408 113.892 -1547.87 PRESSAVG: 2075400 649.997 -105.126 -14.7607 -105.126 437.93 -2.9563 -23.5662 3.17322 -1094.85 GPRESSAVG: 2075400 650.258 -104.521 -14.0722 -102.134 433.403 0.377166 -24.434 8.20255 -1094.77 ENERGY: 2075400 6538.6611 12287.3439 5061.9661 236.6578 -113494.6450 1175.9873 0.7533 0.0000 35320.2390 -52873.0366 309.4540 -88193.2756 -52690.0028 310.0187 -12729.5875 -345.4504 455053.8484 -2.3070 -3.7037 SMD 2075500 -22.5703 -2.31098 -14.6055 0 0 -53.6057 PRESSURE: 2075500 -11313.8 -422.596 -163.931 -422.596 -12144.5 -140.148 -169.256 -123.496 -13290.8 GPRESSURE: 2075500 793.043 -227.305 -85.0934 -410.919 487.655 -98.6656 -260.598 49.2949 -1093.4 PRESSAVG: 2075500 813.852 -105.966 -3.02127 -105.966 402.333 -146.294 -6.9554 -131.334 -1130.71 GPRESSAVG: 2075500 809.845 -102.572 -8.0006 -99.4417 403.491 -147.455 -2.14942 -127.301 -1132.79 ENERGY: 2075500 6424.7944 12228.5473 5052.5167 258.5701 -113557.9615 1422.9255 2.0293 0.0000 35254.5239 -52914.0543 308.8782 -88168.5782 -52725.7842 309.8840 -12249.7183 62.4342 455234.4358 28.4910 26.8479 SMD 2075600 -23.3604 -2.64506 -14.6694 0 0 -49.2347 PRESSURE: 2075600 -11504.4 -370.582 -257.951 -370.582 -11168.5 -220.86 -263.468 -212.704 -12712.4 GPRESSURE: 2075600 838.911 -182.795 -289.767 -97.732 712.702 -153.044 -180.52 -88.2629 -777.554 PRESSAVG: 2075600 749.628 16.9968 -33.1179 16.9968 506.42 -25.7036 -40.1117 -15.0378 -1175.44 GPRESSAVG: 2075600 751.322 26.36 -30.1159 12.6808 504.443 -27.4091 -35.4945 -26.4316 -1178.03 ENERGY: 2075600 6302.8533 12229.3765 5020.2058 246.3545 -113413.1349 1522.8576 0.8673 0.0000 35269.3738 -52821.2462 309.0083 -88090.6199 -52633.1881 308.4338 -11795.0892 258.0194 456088.2988 26.8687 25.9116 SMD 2075700 -23.8735 -2.9939 -15.014 0 0 -25.3577 PRESSURE: 2075700 -12245.6 247.801 82.6401 247.801 -11904.5 -164.192 76.9672 -160.068 -13521 GPRESSURE: 2075700 164.158 294.597 94.3044 247.458 151.48 -35.6809 -73.9685 20.191 -1334.44 PRESSAVG: 2075700 701.547 16.9422 75.3743 16.9422 467.538 19.3938 70.6834 26.3947 -1147.84 GPRESSAVG: 2075700 701.1 8.03902 63.9499 8.81474 465.278 21.6597 73.5163 33.8974 -1143.61 ENERGY: 2075700 6489.1116 12281.8507 5042.4097 250.0158 -113127.1522 1017.0750 0.6370 0.0000 35246.2442 -52799.8082 308.8057 -88046.0524 -52611.9410 309.2274 -12557.0378 -339.5996 456694.5147 7.0820 7.5897 SMD 2075800 -24.0363 -3.10344 -14.9046 0 0 -33.0306 PRESSURE: 2075800 -11222.8 -480.436 -108.371 -480.436 -11168.2 49.6276 -114.196 45.056 -13377.7 GPRESSURE: 2075800 805.857 -286.409 43.5625 -130.917 828.551 -111.535 211.147 -45.3257 -1181.03 PRESSAVG: 2075800 753.117 23.2383 67.395 23.2383 473.692 -20.1584 63.0344 -23.7843 -1177.32 GPRESSAVG: 2075800 753.732 19.2937 89.3302 28.5702 478.014 -21.8414 54.7076 -25.7459 -1181.67 ENERGY: 2075800 6363.5092 12218.1238 5043.2525 244.2830 -113194.4985 1269.9527 0.6804 0.0000 35310.2985 -52744.3984 309.3669 -88054.6968 -52555.2204 309.8062 -11922.8811 151.1266 456938.9138 16.4952 16.6932 SMD 2075900 -23.9972 -2.76749 -15.003 0 0 -26.2623 PRESSURE: 2075900 -11494.5 -632.761 19.6268 -632.761 -10890.7 254.443 13.8274 246.817 -13451.8 GPRESSURE: 2075900 712.021 -206.561 39.8026 -358.413 910.531 188.641 141.125 61.139 -1217.16 PRESSAVG: 2075900 700.043 -119.844 22.7418 -119.844 598.241 66.3544 16.056 59.8327 -1317.95 GPRESSAVG: 2075900 707.083 -103.226 9.98003 -113.059 599.86 69.7397 35.2172 58.4974 -1312.71 ENERGY: 2075900 6425.2994 12185.4921 5091.3636 247.6955 -113397.3651 1306.6374 1.3846 0.0000 35384.4915 -52755.0010 310.0169 -88139.4925 -52567.5624 310.0013 -11945.6945 135.1310 456017.2128 -6.5551 -1.9216 SMD 2076000 -23.6922 -2.12362 -14.6483 0 0 -50.9745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2076000 -12135.5 -289.964 232.926 -289.964 -11553.4 -27.7244 216.823 -33.6597 -13589.4 GPRESSURE: 2076000 584.47 -107.01 231.337 -160.323 408.993 -149.928 188.804 -74.4805 -1167.63 PRESSAVG: 2076000 561.798 -89.8698 33.6421 -89.8698 607.411 147.649 23.9656 140.832 -1202.17 GPRESSAVG: 2076000 565.885 -98.5873 37.4623 -95.2413 618.222 143.118 12.4442 145.962 -1209.27 TIMING: 2076000 CPU: 48309.3, 0.0231689/step Wall: 48309.3, 0.0231689/step, 25.2541 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2076000 6377.4982 12182.3181 5077.0909 268.1854 -113236.1689 1330.4124 1.4095 0.0000 35163.1693 -52836.0850 308.0778 -87999.2543 -52653.4356 309.2047 -12426.0873 -58.0554 455314.5161 -10.9876 -8.3892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2076000 WRITING COORDINATES TO DCD FILE AT STEP 2076000 WRITING COORDINATES TO RESTART FILE AT STEP 2076000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2076000 FINISHED WRITING RESTART VELOCITIES SMD 2076100 -23.3214 -1.82088 -14.7842 0 0 -41.6071 PRESSURE: 2076100 -11425.8 -247.661 89.3764 -247.661 -11542.6 -86.6045 85.6615 -86.4711 -14068.8 GPRESSURE: 2076100 1017.2 -217.138 -49.29 57.271 557.408 -66.6308 82.2415 -67.7599 -1343.34 PRESSAVG: 2076100 789.269 -79.3436 40.2953 -79.3436 459.742 17.8784 34.8152 16.7346 -1216.42 GPRESSAVG: 2076100 782.412 -89.5041 34.2564 -73.0933 447.189 18.6208 33.2222 20.1741 -1206.94 ENERGY: 2076100 6491.3379 12215.8767 5066.8800 262.5718 -113199.9532 1120.7499 0.5532 0.0000 35114.6989 -52927.2847 307.6532 -88041.9836 -52755.1272 308.5074 -12345.7420 77.0865 455400.1948 10.8648 7.5532 SMD 2076200 -22.8883 -1.65185 -15.2587 0 0 -8.70628 PRESSURE: 2076200 -12147.2 -429.848 62.6763 -429.848 -12013.8 223.697 56.4057 213.744 -12906.6 GPRESSURE: 2076200 349.204 -57.6796 89.0328 -180.78 208.259 210.586 166.671 49.0979 -901.036 PRESSAVG: 2076200 640.728 -183.587 -29.8922 -183.587 506.439 90.2977 -36.8876 86.1783 -1089.59 GPRESSAVG: 2076200 639.301 -172.543 -20.762 -192.762 505.627 91.5023 -48.0783 85.248 -1102.16 ENERGY: 2076200 6466.3393 12195.8966 5078.6223 248.6831 -113118.9485 1037.5868 0.5149 0.0000 35182.2892 -52909.0164 308.2453 -88091.3056 -52723.8444 309.0060 -12355.8548 -114.5244 455955.0113 19.1910 14.2567 LDB: ============= START OF LOAD BALANCING ============== 48358.3 LDB: ============== END OF LOAD BALANCING =============== 48358.3 SMD 2076300 -23.4517 -2.0303 -15.3938 0 -0 0.613888 PRESSURE: 2076300 -11975.7 -537.795 -432.171 -537.795 -11498.9 149.697 -433.449 143.009 -13835.8 GPRESSURE: 2076300 412.869 -338.619 -67.305 -328.14 328.826 196.464 -63.5584 14.8478 -1823.1 PRESSAVG: 2076300 645.436 -89.7673 62.5651 -89.7673 444.847 1.96858 54.4474 -8.04418 -1098.13 GPRESSAVG: 2076300 649.724 -101.071 58.3508 -85.6303 441.891 6.14161 60.2248 -14.391 -1101.83 ENERGY: 2076300 6503.8668 12118.4484 5007.2057 260.6884 -113188.8863 1083.2404 0.7358 0.0000 35245.0680 -52969.6330 308.7954 -88214.7010 -52778.6577 309.0006 -12436.7991 -360.4689 456550.4460 -2.6148 -3.4046 LDB: ============= START OF LOAD BALANCING ============== 48360.6 LDB: TIME 48360.6 LOAD: AVG 1.54513 MAX 1.58437 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26059 LDB: TIME 48360.6 LOAD: AVG 1.54513 MAX 1.58437 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26059 LDB: ============== END OF LOAD BALANCING =============== 48360.6 SMD 2076400 -23.9025 -1.75896 -15.0509 0 0 -23.2804 PRESSURE: 2076400 -11138.1 -331.468 -283.985 -331.468 -10950.1 -141.378 -285.12 -146.774 -13019.7 GPRESSURE: 2076400 1140.96 -440.91 -102.739 -236.793 1059.98 -66.4466 -163.752 -176.106 -950.635 PRESSAVG: 2076400 676.39 -81.3889 -14.4976 -81.3889 561.138 75.3792 -17.3152 71.8614 -1209.59 GPRESSAVG: 2076400 669.711 -65.6394 -13.3425 -88.5202 571.28 75.8321 -9.56043 71.7111 -1209.61 ENERGY: 2076400 6385.4318 12213.2222 5028.8060 245.5355 -113846.8351 1589.2682 0.7926 0.0000 35397.9938 -52985.7849 310.1352 -88383.7787 -52797.3710 309.8254 -11702.6576 416.7674 454993.8229 9.3120 10.4612 SMD 2076500 -23.8375 -1.87206 -15.0402 0 0 -24.0959 PRESSURE: 2076500 -11434.1 -642.294 -4.54575 -642.294 -10766.6 -414.772 -16.7427 -416.402 -12963.7 GPRESSURE: 2076500 246.897 -389.482 138.26 -480.945 623.296 -79.4586 -18.6217 -387.288 -1101.62 PRESSAVG: 2076500 719.278 -110.345 18.9244 -110.345 493.579 -92.4894 16.1498 -99.26 -1260.72 GPRESSAVG: 2076500 716.703 -114.078 29.131 -98.4128 489.992 -100.498 -1.60281 -92.8971 -1253.77 ENERGY: 2076500 6318.9224 12180.2924 5037.0888 254.1411 -113193.7167 1009.8768 2.1270 0.0000 35344.5781 -53046.6900 309.6672 -88391.2681 -52849.7079 309.0235 -11721.4423 -77.1426 456632.8487 -15.9550 -15.6928 SMD 2076600 -23.0807 -1.71886 -14.7935 0 0 -41.3031 PRESSURE: 2076600 -11408.1 -111.297 -597.892 -111.297 -11468.8 161.927 -595.048 158.924 -13123.9 GPRESSURE: 2076600 917.817 19.8725 -487.233 33.4609 526.502 453.486 -323.817 227.824 -1176.39 PRESSAVG: 2076600 700.921 -90.5942 -28.1401 -90.5942 452.692 -56.7829 -33.9759 -58.4622 -1130.35 GPRESSAVG: 2076600 714.18 -89.8741 -33.0228 -104.334 456.841 -58.3894 -14.5655 -62.5268 -1131.51 ENERGY: 2076600 6437.5487 12127.8298 5039.7066 243.5200 -113337.9499 1153.9537 0.5100 0.0000 35303.3521 -53031.5291 309.3060 -88334.8812 -52838.9925 308.9466 -12000.2859 89.3097 455887.5322 7.7542 13.1721 SMD 2076700 -23.0757 -1.83013 -14.2377 0 0 -79.9943 PRESSURE: 2076700 -11864.6 209.407 -178.064 209.407 -12023.5 29.1345 -178.463 27.1894 -13180.9 GPRESSURE: 2076700 527.384 132.821 13.2171 76.3145 357.746 212.902 6.5641 -14.9045 -1020 PRESSAVG: 2076700 645.64 -75.6985 -34.4889 -75.6985 394.592 24.4066 -32.5272 20.9956 -1003.16 GPRESSAVG: 2076700 654.879 -79.1293 -45.3548 -76.9207 398.635 28.5362 -39.954 25.3179 -1005.31 ENERGY: 2076700 6383.6760 12266.3893 5016.5609 257.6768 -113666.5458 1334.8237 0.2813 0.0000 35231.0639 -53176.0738 308.6727 -88407.1377 -52991.3606 308.4381 -12356.3445 -44.9550 454905.2967 12.3588 16.0693 SMD 2076800 -23.5063 -2.28271 -14.1179 0 0 -88.3814 PRESSURE: 2076800 -12042.9 330.737 -22.647 330.737 -12157.1 5.21503 -20.8301 0.279629 -13202.4 GPRESSURE: 2076800 287.634 44.7731 -20.72 229.411 69.8177 164.546 23.7017 97.9224 -1115.67 PRESSAVG: 2076800 702.851 -27.311 46.026 -27.311 521.969 119.499 49.2024 118.72 -1184.62 GPRESSAVG: 2076800 695.326 -28.08 46.1371 -17.9588 511.633 119.637 52.6179 112.381 -1184 ENERGY: 2076800 6427.5311 12173.8705 5037.1069 246.0289 -113438.7024 1197.3395 0.3665 0.0000 35147.8046 -53208.6543 307.9432 -88356.4589 -53025.3847 307.7709 -12467.4676 -252.7399 455839.8927 13.4015 7.6540 SMD 2076900 -23.7303 -2.67781 -14.5956 0 0 -55.266 PRESSURE: 2076900 -11754.2 -103.705 -190.21 -103.705 -11926 -4.1638 -197.518 -6.09596 -13730.5 GPRESSURE: 2076900 650.859 -215.143 -117.614 -171.991 391.361 56.658 -156.007 -64.6853 -1437.05 PRESSAVG: 2076900 744.463 -27.2706 42.2801 -27.2706 402.597 -55.1153 38.6496 -58.5359 -1206.49 GPRESSAVG: 2076900 736.934 -27.4754 41.7688 -26.7345 406.726 -59.396 42.9151 -52.1928 -1200.43 ENERGY: 2076900 6409.0036 12273.4435 5059.7456 265.7192 -113712.9551 1431.2731 0.5460 0.0000 35031.8346 -53241.3896 306.9271 -88273.2242 -53062.0318 308.4007 -12470.2153 -131.6106 455387.9049 -19.8092 -18.9232 SMD 2077000 -23.6626 -3.09101 -15.6157 0 -0 15.5418 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2077000 -11628.6 34.7662 145.337 34.7662 -11420.3 62.9149 143.06 67.1943 -14198.8 GPRESSURE: 2077000 749.213 35.2432 53.9967 -127.369 704.251 190.206 -48.7009 106.52 -1593.87 PRESSAVG: 2077000 646.357 -6.25451 66.6333 -6.25451 472.062 57.7652 63.32 58.4589 -1186.7 GPRESSAVG: 2077000 642.777 2.55136 74.9982 -7.11643 467.942 65.8693 49.6384 55.1759 -1181.38 TIMING: 2077000 CPU: 48332.5, 0.0231881/step Wall: 48332.5, 0.0231881/step, 25.2686 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2077000 6473.2806 12053.6619 5033.8500 247.2788 -113443.0528 1270.9639 0.4053 0.0000 35173.6370 -53189.9754 308.1695 -88363.6123 -53005.9647 309.0099 -12415.8826 -46.8031 454934.9784 -22.7591 -23.5522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2077000 WRITING COORDINATES TO DCD FILE AT STEP 2077000 WRITING COORDINATES TO RESTART FILE AT STEP 2077000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2077000 FINISHED WRITING RESTART VELOCITIES SMD 2077100 -23.3409 -2.84524 -15.8686 0 -0 33.047 PRESSURE: 2077100 -11624.6 63.5831 -20.482 63.5831 -11199.8 324.153 -17.8559 327.738 -13158.8 GPRESSURE: 2077100 432.269 -30.9199 65.7526 61.1883 620.082 289.557 7.07981 360.941 -1120.21 PRESSAVG: 2077100 645.281 -4.59571 -54.7202 -4.59571 568.403 -40.4304 -53.0995 -35.2014 -1164.69 GPRESSAVG: 2077100 649.975 -9.80839 -48.7655 -8.65432 569.776 -42.399 -47.7672 -33.7862 -1175.8 ENERGY: 2077100 6304.3596 12342.4120 5034.4103 271.6411 -113480.1428 1208.7983 0.4826 0.0000 35103.9511 -53214.0878 307.5590 -88318.0388 -53026.1113 308.1595 -11994.3869 -22.6180 455415.5858 16.3312 14.6500 SMD 2077200 -23.4901 -2.32823 -15.5247 0 -0 9.07903 PRESSURE: 2077200 -11132.7 103.636 279.95 103.636 -11662.7 275.511 286.365 277.335 -12887.5 GPRESSURE: 2077200 605.985 120.403 -30.0165 172.487 453.515 74.0379 245.749 276.174 -883.179 PRESSAVG: 2077200 594.352 0.782974 73.1564 0.782974 486.92 -30.4245 78.3712 -24.7243 -1171.13 GPRESSAVG: 2077200 596.022 1.43934 67.7678 2.87744 494.229 -28.4987 78.5976 -28.4224 -1166.96 ENERGY: 2077200 6457.7140 12177.5373 5049.8503 239.1036 -113338.9180 1213.4049 1.0463 0.0000 34940.8603 -53259.4013 306.1301 -88200.2616 -53075.5144 307.8766 -11894.3134 58.7736 455361.3189 -29.9511 -25.5707 SMD 2077300 -23.56 -2.2527 -15.0784 0 0 -21.998 PRESSURE: 2077300 -11308.1 -137.255 110.223 -137.255 -12171.9 19.2843 118.074 19.5705 -13234.5 GPRESSURE: 2077300 623.045 32.7647 119.096 -187.227 264.229 60.5939 109.695 46.7157 -1165.28 PRESSAVG: 2077300 641.128 9.35468 -15.4461 9.35468 490.949 33.672 -7.93776 35.6423 -1052.88 GPRESSAVG: 2077300 638.689 4.19842 -17.2309 -0.350679 495.995 28.3756 3.37035 37.5966 -1052.97 ENERGY: 2077300 6351.7446 12299.2768 5049.9142 269.9865 -113522.3792 1013.9624 0.4053 0.0000 35277.4294 -53259.6598 309.0789 -88537.0892 -53067.0685 307.8228 -12238.1404 -92.6675 455008.5640 26.3977 27.2388 SMD 2077400 -23.4985 -2.39089 -14.8461 0 0 -38.204 PRESSURE: 2077400 -11517.3 -119.452 123.756 -119.452 -12045.5 -363.629 128.59 -366.033 -13022 GPRESSURE: 2077400 823.235 16.131 155.888 60.917 471.272 -99.8967 100.239 -125.448 -621.152 PRESSAVG: 2077400 584.426 33.5832 2.79268 33.5832 452.813 -129.262 9.18114 -129.051 -1159.03 GPRESSAVG: 2077400 587.83 43.5345 10.6498 38.0923 458.519 -126.745 -7.43447 -113.616 -1156.54 ENERGY: 2077400 6315.8969 12170.6732 5013.7127 258.9747 -113628.4593 1308.6659 0.4218 0.0000 35338.3329 -53221.7811 309.6125 -88560.1140 -53038.0505 308.7908 -12194.9296 224.4516 454388.1939 -40.5958 -36.7312 SMD 2077500 -23.4595 -2.1797 -14.1356 0 0 -87.6413 PRESSURE: 2077500 -11662.4 120.018 281.059 120.018 -11293.4 -347.087 285.333 -345.539 -12891.9 GPRESSURE: 2077500 683.339 142.526 272.484 89.2741 1304.98 -249.999 343.46 -329.006 -438.21 PRESSAVG: 2077500 620.371 14.785 126.224 14.785 591.598 -44.3841 131.346 -41.3004 -1124.15 GPRESSAVG: 2077500 622.131 3.09252 110.226 16.0274 579.712 -40.4734 143.215 -48.7946 -1129.32 ENERGY: 2077500 6356.7645 12336.6354 5058.0689 239.5121 -113529.4473 1366.9599 0.3420 0.0000 34983.1552 -53188.0093 306.5006 -88171.1645 -53002.4603 308.7401 -11949.2473 516.7033 454520.9541 29.2742 24.1748 SMD 2077600 -23.552 -2.0848 -14.2493 0 0 -79.8106 PRESSURE: 2077600 -12052.8 -8.77603 58.8876 -8.77603 -12515.1 45.7081 67.2587 35.0654 -13806.5 GPRESSURE: 2077600 216.577 45.7348 242.473 72.4874 -36.8184 199.764 124.651 -47.8629 -1648.84 PRESSAVG: 2077600 652.379 2.89489 138.55 2.89489 546.278 -130.973 146.258 -137.001 -1104.88 GPRESSAVG: 2077600 647.362 6.3055 151.296 10.0657 539.277 -146.341 140.116 -149.04 -1104.39 ENERGY: 2077600 6371.0102 12293.6746 5060.2990 245.0679 -113386.8193 1067.2991 1.1407 0.0000 35253.4090 -53094.9188 308.8684 -88348.3278 -52908.2440 308.5312 -12791.4284 -489.6924 455841.7861 31.2584 27.4180 SMD 2077700 -23.8014 -2.23301 -14.6713 0 0 -50.5582 PRESSURE: 2077700 -12079.2 -31.7568 -226.631 -31.7568 -12092.3 -178.235 -224.755 -182.457 -13899.1 GPRESSURE: 2077700 288.202 -93.3861 -157.756 -106.634 317.73 -194.853 -38.7613 -30.7092 -1689.74 PRESSAVG: 2077700 594.791 110.302 119.148 110.302 563.93 -61.4334 121.903 -68.4182 -1173.37 GPRESSAVG: 2077700 596.208 102.082 120.365 101.684 575.536 -48.9277 118.031 -67.5915 -1179.78 ENERGY: 2077700 6408.7553 12268.9872 5020.9215 232.6310 -113159.3579 904.3058 0.9910 0.0000 35247.4294 -53075.3367 308.8161 -88322.7662 -52885.7097 308.6950 -12690.1966 -361.2689 455506.2239 -4.8828 -2.6802 SMD 2077800 -23.85 -2.45883 -14.7355 0 0 -46.1713 PRESSURE: 2077800 -11431.7 -150.673 -112.272 -150.673 -11593.3 -365.906 -115.382 -370.826 -13546.1 GPRESSURE: 2077800 852.724 58.8803 105.027 -40.66 580.292 18.737 47.4079 -106.555 -1446.89 PRESSAVG: 2077800 594.186 29.5155 124.419 29.5155 577.49 -82.8626 122.859 -83.7127 -1125.35 GPRESSAVG: 2077800 596.576 35.8928 115.101 35.7443 570.343 -81.9493 118.361 -80.0251 -1124.02 ENERGY: 2077800 6416.2174 12206.0129 5095.7993 250.5184 -113428.1608 1354.6000 0.1280 0.0000 35083.6355 -53021.2492 307.3810 -88104.8847 -52839.6614 308.9033 -12190.3684 -4.6256 454336.8598 15.4418 14.2984 SMD 2077900 -23.4676 -2.99402 -15.0912 0 0 -21.5256 PRESSURE: 2077900 -11820 -165.989 -54.3608 -165.989 -11695.4 -211.432 -55.2219 -213.446 -13082.9 GPRESSURE: 2077900 240.041 -123.009 -186.937 -64.7 370.5 -88.8233 59.9545 82.475 -1339.9 PRESSAVG: 2077900 570.393 -23.6185 33.3537 -23.6185 477.761 43.2343 32.2994 38.2928 -1069.79 GPRESSAVG: 2077900 566.479 -30.7819 37.3858 -25.6297 488.378 42.3497 31.0659 31.7545 -1066.96 ENERGY: 2077900 6346.6128 12093.7139 5138.6029 243.1519 -113241.6352 1229.7769 0.0777 0.0000 35111.6742 -53078.0248 307.6267 -88189.6990 -52890.5223 308.8037 -12199.4372 -243.1198 455189.3008 -7.2110 -4.0333 SMD 2078000 -23.0319 -2.96457 -14.9154 0 0 -33.8119 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2078000 -11665.4 73.3048 126.447 73.3048 -11842.8 -152.655 130.789 -157.978 -12841.5 GPRESSURE: 2078000 778.157 -67.5631 163.074 121.484 594.1 -90.6248 173.887 -43.3811 -891.594 PRESSAVG: 2078000 616.217 -13.5903 51.758 -13.5903 517.338 87.1265 56.3843 83.2709 -1082.99 GPRESSAVG: 2078000 623.3 -3.29244 55.4433 -17.133 510.302 93.627 51.8825 76.8116 -1074.24 TIMING: 2078000 CPU: 48355.7, 0.0232392/step Wall: 48355.7, 0.0232392/step, 25.3179 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2078000 6410.8155 12304.9648 5084.5020 256.0802 -113544.1175 1390.2777 0.1737 0.0000 35173.3479 -52923.9558 308.1670 -88097.3036 -52737.1528 308.1556 -12116.5558 160.2212 454917.3113 16.8538 19.7883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2078000 WRITING COORDINATES TO DCD FILE AT STEP 2078000 WRITING COORDINATES TO RESTART FILE AT STEP 2078000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2078000 FINISHED WRITING RESTART VELOCITIES SMD 2078100 -22.8786 -2.62186 -14.8898 0 0 -35.6577 PRESSURE: 2078100 -12180 142.829 184.01 142.829 -11919.9 165.428 186.596 156.98 -13247.7 GPRESSURE: 2078100 382.393 7.89937 -14.7117 157.992 522.595 166.173 106.926 132.335 -1125.88 PRESSAVG: 2078100 553.924 13.5886 120.365 13.5886 324.6 -19.6518 122.923 -26.1082 -921.782 GPRESSAVG: 2078100 547.051 8.488 114.33 14.5698 324.525 -34.0857 133.602 -19.2284 -924.012 ENERGY: 2078100 6372.8366 12315.9761 4998.7255 241.3678 -113131.5649 1109.1996 0.4723 0.0000 35096.1205 -52996.8665 307.4904 -88092.9870 -52813.5530 308.6406 -12449.2027 -73.6305 455288.9446 -14.4193 -17.4787 SMD 2078200 -22.5112 -2.29611 -14.852 0 0 -38.354 PRESSURE: 2078200 -11951.4 64.8429 309.638 64.8429 -11820.6 -266.877 310.699 -274.929 -13128.4 GPRESSURE: 2078200 633.072 8.2554 128.121 1.14542 821.964 -217.768 118.665 -25.8165 -1024.02 PRESSAVG: 2078200 563.663 -10.491 -23.5252 -10.491 552.602 -98.2831 -17.2426 -106.282 -1073.82 GPRESSAVG: 2078200 565.451 -1.81718 -26.8681 -10.1677 544.209 -81.3428 -25.2263 -111.58 -1085.6 ENERGY: 2078200 6400.6863 12319.6008 5046.4796 242.3057 -113554.9805 1381.0963 0.7042 0.0000 35312.4415 -52851.6660 309.3857 -88164.1076 -52672.0738 308.9156 -12300.1466 143.6709 454508.7801 14.1484 8.0198 SMD 2078300 -22.3434 -2.34586 -14.3991 0 0 -69.8893 PRESSURE: 2078300 -11291.7 264.282 376.167 264.282 -11824.6 -34.7172 379.446 -41.8551 -12434.9 GPRESSURE: 2078300 1065.3 113.24 225.363 257.769 629.513 -93.6519 76.5127 122.204 -498.146 PRESSAVG: 2078300 743.554 39.4577 110.555 39.4577 341.365 -92.0358 113.936 -100.931 -1032 GPRESSAVG: 2078300 745.818 39.6409 102.463 35.2763 339.444 -101.32 122.56 -100.443 -1024.35 ENERGY: 2078300 6363.2878 12231.8592 5063.9776 229.1574 -113469.3715 1388.4776 0.9584 0.0000 35308.1186 -52883.5349 309.3478 -88191.6535 -52698.4095 309.4165 -11850.4102 398.8882 455028.0538 17.6383 20.3030 SMD 2078400 -22.6362 -2.43281 -14.1044 0 0 -90.4337 PRESSURE: 2078400 -11842.6 -237.051 119.709 -237.051 -11904.8 -13.2303 125.862 -14.5152 -13467.7 GPRESSURE: 2078400 418.424 -56.6374 73.6172 -119.099 360.974 -117.177 108.433 93.0614 -1365.48 PRESSAVG: 2078400 577.752 60.7228 112.035 60.7228 423.982 -18.0923 120.091 -20.1081 -992.29 GPRESSAVG: 2078400 575.904 38.1991 125.523 68.701 429.985 -31.6243 119.399 -10.9498 -994.658 ENERGY: 2078400 6436.1910 12360.2443 5065.0885 244.8644 -113345.6074 1253.7095 1.7873 0.0000 35099.9335 -52883.7889 307.5238 -87983.7224 -52699.3191 309.5411 -12405.0378 -195.3597 456388.6434 3.1479 3.7436 SMD 2078500 -23.3333 -2.527 -14.4445 0 0 -66.8711 PRESSURE: 2078500 -11229.9 -355.024 504.139 -355.024 -11069.4 -229.559 521.12 -225.481 -12995 GPRESSURE: 2078500 930.187 -191.31 291.721 -287.937 827.025 22.8931 300.14 -161.299 -709.481 PRESSAVG: 2078500 649.686 -1.4092 159.476 -1.4092 482.939 -53.7411 174.176 -52.6977 -1136.61 GPRESSAVG: 2078500 654.444 17.7114 162.416 -2.59444 479.111 -40.9422 167.664 -62.3302 -1140.39 ENERGY: 2078500 6361.7908 12293.3818 5028.4042 248.0751 -113437.1808 1397.7086 1.2017 0.0000 35051.1920 -53055.4266 307.0967 -88106.6187 -52876.3790 308.6917 -11764.7502 349.2434 456404.3522 -1.3297 -2.2784 SMD 2078600 -23.6812 -2.39499 -14.6327 0 0 -53.8691 PRESSURE: 2078600 -11622.4 -147.74 339.226 -147.74 -11304.3 188.715 348.551 190.294 -13253.7 GPRESSURE: 2078600 663.786 -130.689 280.431 2.55875 644.055 87.1587 202.64 251.555 -1034.51 PRESSAVG: 2078600 744.54 -49.4046 202.72 -49.4046 391.705 -110.477 215.301 -105.973 -1217.72 GPRESSAVG: 2078600 751.99 -44.9773 206.117 -50.1365 400.27 -112.129 213.759 -98.6241 -1218.35 ENERGY: 2078600 6339.6358 12270.4168 5106.9742 225.4523 -113616.0740 1443.5679 0.6488 0.0000 35264.2829 -52965.0953 308.9637 -88229.3782 -52782.8040 309.1279 -12060.1325 91.1118 456475.5859 -27.1567 -22.0295 SMD 2078700 -23.9782 -2.4228 -14.6004 0 0 -56.1809 PRESSURE: 2078700 -11610.9 153.532 37.8235 153.532 -11844.1 -288.84 50.1807 -297.811 -13305.9 GPRESSURE: 2078700 603.475 45.1014 8.64853 153.996 189.693 -203.669 68.4231 -195.689 -1361.33 PRESSAVG: 2078700 732.521 99.1993 103.174 99.1993 464.875 -48.604 112.515 -51.9183 -1144.29 GPRESSAVG: 2078700 722.657 95.2051 93.1709 94.5755 461.955 -38.705 125.553 -55.7311 -1137.56 ENERGY: 2078700 6337.1444 12299.7460 5040.6606 251.8249 -113474.1379 1265.7374 0.9493 0.0000 35281.9774 -52996.0980 309.1187 -88278.0754 -52814.8893 308.9366 -12253.6304 -189.3858 456959.8831 17.7008 15.6854 SMD 2078800 -23.8919 -2.76399 -14.4747 0 0 -64.9838 PRESSURE: 2078800 -11909.5 221.293 220.806 221.293 -11624.7 -66.2021 229.055 -75.294 -13246 GPRESSURE: 2078800 568.73 101.702 255.89 239.811 454.88 214.445 208.968 76.6373 -1020.29 PRESSAVG: 2078800 723.4 16.8591 75.9418 16.8591 535.369 -10.1927 85.4812 -20.5644 -1218.25 GPRESSAVG: 2078800 724.067 8.49281 83.5704 21.117 534.502 -18.238 81.0121 -19.8366 -1225.28 ENERGY: 2078800 6436.4206 12334.4180 5014.0808 252.8189 -113635.3994 1355.1513 1.3851 0.0000 35244.3147 -52996.8101 308.7888 -88241.1248 -52810.4495 309.1542 -12260.0708 1.1051 456244.4987 13.5054 11.0973 SMD 2078900 -23.5667 -2.62414 -14.4177 0 0 -69.0109 PRESSURE: 2078900 -11612.8 224.856 131.731 224.856 -11628.9 -202.388 132.976 -218.453 -13514.8 GPRESSURE: 2078900 604.538 229.101 296.478 288.394 742.499 22.4995 275.285 122.522 -1190.03 PRESSAVG: 2078900 806.44 144.102 34.4085 144.102 415.427 0.711888 39.68 -9.41386 -1230.33 GPRESSAVG: 2078900 800.816 154.752 38.6642 149.733 417.088 -7.85357 36.4683 -9.70497 -1220.2 ENERGY: 2078900 6410.6822 12180.4680 5093.5421 255.2280 -113718.2494 1443.0770 1.0781 0.0000 35238.4795 -53095.6947 308.7376 -88334.1742 -52911.0602 309.1909 -12252.1890 52.3342 455718.6965 -2.8200 -0.7655 SMD 2079000 -23.2872 -2.03286 -14.7028 0 0 -49.2721 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2079000 -10737 430.529 13.6773 430.529 -11302 -132.736 17.5739 -151.848 -13438.6 GPRESSURE: 2079000 1412.36 241.924 103.455 70.2646 775.956 58.036 -1.72634 67.4577 -1322.58 PRESSAVG: 2079000 761.483 84.6915 88.4466 84.6915 495.492 41.5165 94.3364 25.0239 -1260.67 GPRESSAVG: 2079000 762.561 78.4323 78.1131 66.5554 492.789 44.1877 98.9386 31.1545 -1262.07 TIMING: 2079000 CPU: 48379, 0.0233216/step Wall: 48379, 0.0233216/step, 25.4011 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2079000 6332.0962 12426.6255 5072.7284 264.5541 -113522.6381 1206.8705 1.6937 0.0000 35090.7166 -53127.3532 307.4430 -88218.0698 -52947.5381 308.8192 -11825.8702 288.5784 454791.6159 -1.2318 -2.2389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2079000 WRITING COORDINATES TO DCD FILE AT STEP 2079000 WRITING COORDINATES TO RESTART FILE AT STEP 2079000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2079000 FINISHED WRITING RESTART VELOCITIES SMD 2079100 -22.886 -1.79077 -14.7093 0 0 -48.8902 PRESSURE: 2079100 -11385.2 115.718 11.3225 115.718 -11826.4 85.3187 16.3225 66.5499 -13590.9 GPRESSURE: 2079100 515.883 44.9234 -18.5451 -83.2469 348.153 47.266 -17.5119 97.2132 -1255.31 PRESSAVG: 2079100 758.121 101.555 133.441 101.555 427.51 31.0955 138.451 11.6475 -1278.57 GPRESSAVG: 2079100 756.734 103.625 134.533 117.141 431.683 35.8739 133.422 9.77586 -1280.87 ENERGY: 2079100 6311.7428 12289.6229 5014.8432 244.8449 -113628.9072 1283.5658 2.0953 0.0000 35322.1994 -53159.9927 309.4711 -88482.1922 -52968.6445 308.6672 -12267.4882 -130.4253 454344.6225 -30.9805 -30.8191 SMD 2079200 -23.0949 -2.25475 -14.8424 0 0 -39.7133 PRESSURE: 2079200 -11223.7 243.663 315.546 243.663 -11656.8 -181.47 313.229 -200.267 -13492.3 GPRESSURE: 2079200 852.646 223.647 376.314 162.064 631.381 -78.8135 213.18 -40.3342 -1145.66 PRESSAVG: 2079200 759.839 108.607 26.3485 108.607 379.198 -25.8829 30.5445 -45.6148 -1121.17 GPRESSAVG: 2079200 769.574 101.659 28.6606 108.304 369.145 -27.924 26.8958 -43.3251 -1121.94 ENERGY: 2079200 6391.6264 12170.2053 5014.1007 263.3787 -113273.5836 999.6498 1.8406 0.0000 35260.4593 -53172.3228 308.9302 -88432.7821 -52986.5856 308.6489 -12124.2681 112.7885 455257.4249 5.9554 5.5930 SMD 2079300 -23.3518 -2.27951 -14.255 0 0 -80.5977 PRESSURE: 2079300 -11577.3 120.155 106.03 120.155 -11464.5 -315.697 109.085 -332.633 -13419.5 GPRESSURE: 2079300 667.518 101.629 186.03 -178.55 656.036 -322.935 381.397 -327.023 -1269.25 PRESSAVG: 2079300 621.304 87.5762 125.658 87.5762 495.857 -70.3827 126.789 -88.6363 -1151.08 GPRESSAVG: 2079300 618.768 109.316 124.301 77.4151 497.565 -72.2703 132.897 -90.2627 -1145.63 ENERGY: 2079300 6380.9047 12271.2286 4990.4121 265.7201 -113387.9715 1183.1625 0.7925 0.0000 35083.7935 -53211.9575 307.3824 -88295.7509 -53024.7624 308.8273 -12153.7985 18.1027 455632.2588 -11.3070 -9.7652 SMD 2079400 -23.7575 -2.60782 -14.2367 0 0 -81.938 PRESSURE: 2079400 -11444.5 427.453 408.369 427.453 -11602.7 -41.3456 412.359 -46.9836 -12735.3 GPRESSURE: 2079400 909.567 213.741 252.893 301.139 664.897 116.883 311.249 -58.5847 -738.493 PRESSAVG: 2079400 594.813 62.9515 116.831 62.9515 519.125 -54.7524 122.83 -65.7168 -1207.02 GPRESSAVG: 2079400 590.878 55.4331 113.385 61.7137 527.131 -49.2667 123.387 -72.1093 -1208.51 ENERGY: 2079400 6350.7788 12205.6014 5065.2275 261.4560 -113708.8404 1402.7887 0.4328 0.0000 35219.7976 -53202.7576 308.5740 -88422.5552 -53016.5521 308.4662 -11927.5095 278.6571 455776.9072 -31.0276 -30.1682 SMD 2079500 -24.1246 -2.54351 -14.4389 0 0 -67.9604 PRESSURE: 2079500 -11875.6 185.085 -252.283 185.085 -11854.8 15.4126 -242.258 -2.96818 -13490.2 GPRESSURE: 2079500 445.394 71.2971 -143.275 -58.1006 258.526 145.933 -143.679 164.537 -1195.13 PRESSAVG: 2079500 668.832 121.316 113.271 121.316 457.699 -69.1788 121.407 -83.5458 -1067.49 GPRESSAVG: 2079500 672.97 125.895 111.642 127.477 452.413 -60.2548 112.868 -73.9437 -1069.74 ENERGY: 2079500 6327.5600 12311.7359 5090.2331 262.0466 -113292.3432 1082.2384 1.1188 0.0000 35058.8264 -53158.5840 307.1636 -88217.4104 -52969.8354 308.9169 -12406.8453 -163.7361 455541.0158 19.6816 18.5489 SMD 2079600 -23.3768 -2.2956 -14.349 0 0 -74.2736 PRESSURE: 2079600 -11933.3 177.118 -131.176 177.118 -11572.1 -95.2447 -115.701 -109.102 -13527.3 GPRESSURE: 2079600 287.373 -4.78049 -2.65489 -82.9368 467.992 149.841 154.954 34.7698 -1512.77 PRESSAVG: 2079600 613.508 42.1353 25.3047 42.1353 490.764 -44.4922 36.2385 -59.7075 -1090.81 GPRESSAVG: 2079600 609.776 30.0347 23.135 52.8684 483.282 -42.9701 54.2531 -59.6169 -1088.69 ENERGY: 2079600 6366.9430 12181.0624 5046.6927 262.3810 -113294.8984 932.7496 2.0268 0.0000 35332.8592 -53170.1838 309.5645 -88503.0430 -52989.8676 308.6394 -12344.2570 -252.4697 455611.2799 4.4881 1.4569 SMD 2079700 -22.9181 -2.54592 -14.4381 0 0 -68.1549 PRESSURE: 2079700 -10671.8 -234.609 366.684 -234.609 -11283.7 -10.4138 378.846 -21.0685 -13029 GPRESSURE: 2079700 1278.8 -102.483 346.196 -106.373 1007.85 -8.37834 478.488 77.6722 -921.241 PRESSAVG: 2079700 731.807 44.0113 33.0379 44.0113 458.554 5.87415 44.2653 -7.85996 -1165.02 GPRESSAVG: 2079700 733.166 44.2648 39.7229 34.883 460.904 -3.80552 40.4798 -14.2231 -1165.3 ENERGY: 2079700 6420.0530 12226.8982 5036.1746 245.4267 -113410.8039 1242.0758 1.7031 0.0000 34999.6312 -53238.8412 306.6450 -88238.4724 -53063.2853 308.5801 -11661.4964 455.1386 454948.9381 8.4482 9.5902 SMD 2079800 -22.6993 -2.06572 -14.3671 0 0 -73.1577 PRESSURE: 2079800 -11456.4 -330.206 103.647 -330.206 -12511.2 -20.1038 126.513 -26.9034 -14030 GPRESSURE: 2079800 646.318 -49.5235 103.661 -39.3605 -195.774 26.4126 32.3379 100.375 -1821.26 PRESSAVG: 2079800 696.383 -39.9408 109.339 -39.9408 456.141 -5.78013 127.185 -17.0759 -1200.35 GPRESSAVG: 2079800 699.509 -32.3475 99.8812 -42.0778 464.084 1.59348 122.495 -11.715 -1205.49 ENERGY: 2079800 6362.2749 12222.6819 5107.2974 252.2308 -113384.9857 1017.7273 1.8115 0.0000 35132.9692 -53287.9927 307.8132 -88420.9619 -53100.7957 308.0754 -12665.8512 -456.9050 455932.7744 -15.9419 -13.9665 SMD 2079900 -23.0642 -1.97049 -14.2969 0 0 -78.1015 PRESSURE: 2079900 -11093.7 -9.41664 -151.867 -9.41664 -11210 87.8919 -131.92 72.2077 -13665.4 GPRESSURE: 2079900 1180.22 -3.19262 -73.0959 -108.597 888.422 201.13 108.117 188.267 -1335.42 PRESSAVG: 2079900 740.728 128.095 71.2118 128.095 457.849 -65.9944 92.3748 -73.0341 -1157.11 GPRESSAVG: 2079900 740.358 123.126 85.3012 128.518 448.599 -71.0506 89.193 -71.1134 -1151.96 ENERGY: 2079900 6241.0641 12202.3230 5057.1580 269.7440 -113587.9547 1463.6888 1.6941 0.0000 35129.5020 -53222.7807 307.7828 -88352.2827 -53031.7032 308.5320 -11989.7135 244.4079 455103.7141 13.8237 12.3311 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2080000 -23.5071 -1.95289 -14.4778 0 0 -65.6052 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2080000 -10959.7 167.074 -162.407 167.074 -11821.6 -195.254 -147.375 -212.378 -12793.5 GPRESSURE: 2080000 1026.08 125.331 -81.3565 145.628 554.191 -82.9006 35.4242 -38.1797 -857.569 PRESSAVG: 2080000 689.292 85.9039 69.1784 85.9039 411.33 -85.4165 85.8478 -104.969 -1152.81 GPRESSAVG: 2080000 689.335 77.5913 64.895 78.5635 415.412 -84.0978 96.8352 -102.829 -1156.65 TIMING: 2080000 CPU: 48402.3, 0.0233029/step Wall: 48402.3, 0.0233029/step, 25.3743 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080000 6324.1237 12156.9420 5031.1104 253.6027 -113348.7426 1169.7910 2.5384 0.0000 35214.6054 -53196.0291 308.5285 -88410.6344 -53008.6656 308.6738 -11858.2687 240.9017 455228.7012 -17.3965 -17.2997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2080000 WRITING COORDINATES TO DCD FILE AT STEP 2080000 WRITING COORDINATES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART VELOCITIES SMD 2080100 -23.5108 -1.62153 -14.2266 0 0 -83.1249 PRESSURE: 2080100 -11629.6 -69.471 16.3368 -69.471 -11475 -213.338 30.0098 -237.449 -13067.6 GPRESSURE: 2080100 759.078 -6.73373 -46.0084 -111.779 323.498 -266.379 118.709 -99.8266 -1295.08 PRESSAVG: 2080100 680.881 64.0977 116.594 64.0977 418.158 -110.671 132.287 -130.511 -1138.09 GPRESSAVG: 2080100 674.949 61.2996 121.526 74.3211 423.307 -110.584 129.669 -137.98 -1137.52 ENERGY: 2080100 6325.6208 12235.9336 5042.1627 235.5159 -113568.7188 1280.8070 2.2878 0.0000 35250.9069 -53195.4842 308.8465 -88446.3911 -53006.8119 308.6767 -12057.4035 -70.8355 455417.8149 -13.0160 -13.0891 SMD 2080200 -22.9251 -1.61478 -14.1468 0 0 -88.7413 PRESSURE: 2080200 -11786.6 -88.2401 -143.561 -88.2401 -11677.7 7.86298 -122.568 -15.257 -13361.5 GPRESSURE: 2080200 632.293 -100.854 -110.711 -53.1898 381.4 70.5103 -57.7401 -177.529 -1453.81 PRESSAVG: 2080200 719.584 -21.4266 70.5379 -21.4266 526.635 33.4823 89.5089 8.95175 -1264.04 GPRESSAVG: 2080200 722.53 -15.1033 78.4348 -27.611 518.949 19.5438 82.9752 15.4658 -1261.4 ENERGY: 2080200 6353.3329 12355.3807 5058.8025 247.6740 -113423.7754 1198.0051 2.2024 0.0000 35090.6638 -53117.7140 307.4426 -88208.3777 -52927.9700 308.2966 -12275.2587 -146.7062 456107.7413 -5.9387 -6.6412 LDB: ============= START OF LOAD BALANCING ============== 48451.4 LDB: ============== END OF LOAD BALANCING =============== 48451.4 SMD 2080300 -22.4997 -1.49201 -14.1205 0 0 -90.6386 PRESSURE: 2080300 -11397 394.348 144.134 394.348 -11609.6 -7.52073 149.513 -17.3471 -12927 GPRESSURE: 2080300 996.625 136.568 9.43017 325.554 502.103 15.4543 71.6769 -257.153 -1073.67 PRESSAVG: 2080300 581.18 -39.8211 131.986 -39.8211 618.908 -3.00887 144.293 -19.4883 -1192.07 GPRESSAVG: 2080300 586.671 -41.5105 128.198 -49.6973 618.56 8.68702 140.191 -33.0832 -1194.52 ENERGY: 2080300 6296.5603 12209.4402 5063.8492 234.3276 -113335.4815 1130.2263 1.5919 0.0000 35397.5524 -53001.9337 310.1313 -88399.4861 -52812.7645 308.9403 -11977.8795 141.6856 454988.9124 2.6722 3.5703 LDB: ============= START OF LOAD BALANCING ============== 48453.7 LDB: TIME 48453.7 LOAD: AVG 1.53934 MAX 1.60366 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25426 LDB: TIME 48453.7 LOAD: AVG 1.53934 MAX 1.60366 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25426 LDB: ============== END OF LOAD BALANCING =============== 48453.7 SMD 2080400 -22.8675 -1.82951 -14.4358 0 0 -68.7997 PRESSURE: 2080400 -12119.2 150.25 -90.2291 150.25 -11397.7 90.3456 -86.6098 83.135 -13684.8 GPRESSURE: 2080400 195.2 -73.1168 76.6899 -47.9887 392.521 36.1883 107.574 0.352424 -1367.45 PRESSAVG: 2080400 585.807 -42.1371 103.777 -42.1371 610.21 64.5605 110.377 54.3755 -1173.46 GPRESSAVG: 2080400 580.031 -39.964 93.2169 -39.0267 611.638 61.5694 115.665 66.6016 -1172.64 ENERGY: 2080400 6314.2858 12212.4381 5113.2338 250.6984 -113107.4030 1072.7343 0.5537 0.0000 35127.2303 -53016.2287 307.7629 -88143.4589 -52833.3529 308.9615 -12400.5471 -259.9082 454255.4975 7.5185 6.3432 SMD 2080500 -23.2993 -1.92108 -14.7944 0 0 -43.9512 PRESSURE: 2080500 -11622.6 391.697 38.7224 391.697 -11290.4 -265.019 39.139 -272.843 -13677.8 GPRESSURE: 2080500 998.438 156.777 187.98 197.416 604.538 0.352154 89.7688 -237.819 -1317.43 PRESSAVG: 2080500 537.33 -51.9965 178.807 -51.9965 552.619 85.4517 179.848 78.2782 -1161.35 GPRESSAVG: 2080500 545.662 -48.8599 183.831 -45.2424 549.623 88.7888 177.12 77.1072 -1158.18 ENERGY: 2080500 6397.9539 12318.4329 5100.3634 232.6028 -113448.7038 1098.7236 0.9164 0.0000 35321.8574 -52977.8533 309.4681 -88299.7107 -52796.0461 309.6104 -12196.9469 95.1807 453551.7893 -23.7990 -20.9658 SMD 2080600 -23.795 -1.68887 -14.9557 0 0 -32.8154 PRESSURE: 2080600 -11667.1 3.92204 240.106 3.92204 -11254.1 208.925 242.317 203.177 -13376.3 GPRESSURE: 2080600 378.029 16.5719 62.1035 74.4032 560.029 294.803 10.6991 267.365 -1370.61 PRESSAVG: 2080600 560.98 -46.0017 127.53 -46.0017 595.877 198.725 127.615 193.73 -1197.01 GPRESSAVG: 2080600 556.094 -48.5693 133.05 -41.7984 594.601 195.771 122.145 179.982 -1196.94 ENERGY: 2080600 6398.0664 12234.5785 5071.8472 253.7022 -113108.2467 1046.3117 0.8541 0.0000 35087.5172 -53015.3693 307.4150 -88102.8866 -52822.6147 309.5300 -12099.1575 -144.1837 454871.5021 -13.3844 -15.4134 SMD 2080700 -23.7131 -1.75086 -15.1165 0 0 -21.714 PRESSURE: 2080700 -11546.8 42.5302 344.533 42.5302 -11725.3 -152.842 341.581 -148.009 -13166.8 GPRESSURE: 2080700 642.468 44.3471 148.585 57.7278 543.255 -41.7661 183.758 -58.8718 -909.396 PRESSAVG: 2080700 676.559 -4.57299 89.2779 -4.57299 513.246 136.087 95.7894 130.311 -1189.07 GPRESSAVG: 2080700 669.864 -4.55069 85.6516 -11.164 521.897 128.831 93.958 148.22 -1184.62 ENERGY: 2080700 6344.3633 12251.0449 5075.8058 248.2063 -113338.4416 1268.6592 0.8701 0.0000 35152.7880 -52996.7041 307.9869 -88149.4920 -52812.6627 308.2467 -12146.2951 92.1088 454678.2695 0.2466 2.3791 SMD 2080800 -23.4552 -1.69201 -14.7943 0 0 -44.1662 PRESSURE: 2080800 -11302.7 275.407 423.104 275.407 -11336.4 -217.411 428.599 -222.488 -13834.4 GPRESSURE: 2080800 729.603 145.271 164.127 126.526 967.746 -152.2 90.1122 -258.973 -1335.74 PRESSAVG: 2080800 659.278 -27.0354 120.585 -27.0354 574.84 53.2662 124.05 52.8768 -1215.88 GPRESSAVG: 2080800 671.296 -23.4616 120.987 -31.6767 576.608 61.4267 124.045 47.5383 -1224.44 ENERGY: 2080800 6409.4497 12242.4900 5107.6274 258.7070 -113384.9835 1235.1046 0.4038 0.0000 35174.2635 -52956.9375 308.1750 -88131.2011 -52771.3347 308.9728 -12157.8349 120.5377 454662.8269 6.0811 7.8227 SMD 2080900 -23.3132 -1.74688 -14.951 0 0 -33.3471 PRESSURE: 2080900 -11506.8 -213.484 203.1 -213.484 -12199.8 -199.245 206.03 -199.485 -13901.2 GPRESSURE: 2080900 585.062 -280.606 128.953 -164.272 155.602 -196.523 20.9664 133.661 -1661.9 PRESSAVG: 2080900 740.361 -26.3851 160.001 -26.3851 441.055 -66.2772 163.142 -67.8825 -1204.67 GPRESSAVG: 2080900 738.916 -20.3333 150.736 -17.6018 433.369 -61.1374 164.484 -81.3309 -1208.58 ENERGY: 2080900 6438.7164 12181.0387 5020.1923 242.6498 -113198.1655 1041.3742 1.5821 0.0000 35252.2764 -53020.3357 308.8585 -88272.6121 -52830.6679 309.0786 -12535.9632 -307.0777 454980.0673 -7.7530 -12.0990 SMD 2081000 -22.9051 -1.88812 -14.8069 0 0 -43.4343 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2081000 -11494.8 268.258 422.949 268.258 -11443.6 -234.026 417.02 -230.535 -13326.3 GPRESSURE: 2081000 827.879 3.32796 239.263 22.0466 642.793 0.0160267 202.232 -157.079 -899.678 PRESSAVG: 2081000 699.069 1.82292 252.802 1.82292 501.386 70.3139 252.794 77.7255 -1217.35 GPRESSAVG: 2081000 697.079 2.19979 268.581 4.22279 507.526 63.2832 246.249 87.0312 -1214.12 TIMING: 2081000 CPU: 48425.5, 0.023132/step Wall: 48425.5, 0.023132/step, 25.1818 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2081000 6396.0351 12299.8956 5037.0505 255.7496 -113398.4794 1164.8131 2.3275 0.0000 35260.4710 -52982.1370 308.9303 -88242.6080 -52795.6253 309.3616 -12088.2403 190.3316 454447.0498 -5.6331 -3.1708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2081000 WRITING COORDINATES TO DCD FILE AT STEP 2081000 WRITING COORDINATES TO RESTART FILE AT STEP 2081000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2081000 FINISHED WRITING RESTART VELOCITIES SMD 2081100 -23.3782 -1.73882 -15.1069 0 0 -22.6561 PRESSURE: 2081100 -11580.1 94.0463 540.02 94.0463 -11459 116.047 529.759 124.09 -13135.4 GPRESSURE: 2081100 789.509 25.7335 154.044 22.5564 767.41 105.246 183.946 73.0413 -1014.39 PRESSAVG: 2081100 606.436 47.1918 155.29 47.1918 535.128 85.7707 148.841 89.6327 -1175.29 GPRESSAVG: 2081100 606.703 45.8732 146.482 38.0425 535.022 86.4094 152.829 87.4464 -1173.29 ENERGY: 2081100 6423.3433 12157.5327 5118.5040 254.1914 -113411.6205 1271.1940 1.8141 0.0000 35249.7617 -52935.2793 308.8365 -88185.0410 -52746.9135 309.2942 -12058.1773 180.8429 454242.2578 -11.2425 -10.5218 SMD 2081200 -23.7637 -1.4379 -15.0309 0 0 -28.0057 PRESSURE: 2081200 -11281.4 -246.248 49.0404 -246.248 -11526.4 -61.4241 51.2642 -51.7263 -13518.8 GPRESSURE: 2081200 911.616 -35.826 163.529 -77.894 531.186 -61.6195 23.8351 125.933 -1500.59 PRESSAVG: 2081200 659.423 -18.165 189.11 -18.165 509.553 52.2614 183.342 64.9881 -1222.41 GPRESSAVG: 2081200 656.231 -30.7421 183.484 -14.6073 510.111 52.2493 192.929 61.5749 -1219.94 ENERGY: 2081200 6378.2117 12297.6392 5074.3952 241.3793 -113184.3965 1024.9343 0.3972 0.0000 35124.6443 -53042.7955 307.7403 -88167.4398 -52854.5135 308.9258 -12108.8719 -19.2623 455362.6107 -17.8122 -17.8678 SMD 2081300 -23.3001 -1.76941 -15.297 0 0 -9.58872 PRESSURE: 2081300 -11773.5 -301.794 -527.065 -301.794 -11411.2 29.9697 -534.622 34.51 -13429.5 GPRESSURE: 2081300 689.798 -176.456 -291.672 -279.261 810.16 -148.982 -201.147 -42.5682 -1134.12 PRESSAVG: 2081300 624.051 -70.2551 115.608 -70.2551 575.632 57.5685 111.076 63.5883 -1149.54 GPRESSAVG: 2081300 624.234 -62.0439 123.086 -69.408 579.09 64.4273 108.534 69.8163 -1150.71 ENERGY: 2081300 6360.4251 12239.0545 5019.1349 248.0384 -113396.4647 1206.2206 0.6633 0.0000 35278.4795 -53044.4484 309.0881 -88322.9279 -52859.3225 308.7322 -12204.7183 121.9461 454530.4217 16.7155 17.5390 SMD 2081400 -23.1915 -1.2364 -14.8639 0 0 -39.7473 PRESSURE: 2081400 -11773.6 -120.391 94.1324 -120.391 -11470.1 11.1816 95.3711 14.3575 -13535.9 GPRESSURE: 2081400 726.584 -83.6761 70.0686 -173.629 609.885 1.1869 8.32731 -47.1625 -1382.76 PRESSAVG: 2081400 704.52 -109.765 148.374 -109.765 600.767 86.7686 147.687 91.9908 -1184.25 GPRESSAVG: 2081400 709.697 -115.492 142.446 -105.48 597.934 73.991 150.335 94.7838 -1187.73 ENERGY: 2081400 6372.4081 12258.0057 5068.2280 234.4681 -113377.9856 1364.8487 0.8471 0.0000 34976.2669 -53102.9129 306.4403 -88079.1799 -52915.4135 308.8561 -12259.8558 -15.4288 454985.5917 40.3459 39.9686 SMD 2081500 -23.09 -1.44269 -14.4305 0 0 -69.9341 PRESSURE: 2081500 -11878.3 149.36 648.813 149.36 -11305.8 62.138 656.158 51.7932 -13692.4 GPRESSURE: 2081500 643.491 12.1136 330.268 -54.0741 838.217 158.474 395.209 199.216 -1239.04 PRESSAVG: 2081500 625.389 7.90152 141.732 7.90152 539.055 -63.665 147.794 -68.6271 -1184.69 GPRESSAVG: 2081500 630.288 4.89552 135.463 12.075 532.322 -63.6193 136.284 -59.1936 -1189.18 ENERGY: 2081500 6396.3839 12233.6409 5022.9749 254.4509 -113456.0153 1212.3768 1.5280 0.0000 35279.4527 -53055.2073 309.0966 -88334.6599 -52868.8487 308.8762 -12292.1819 80.8906 455970.0520 -6.7473 -8.8559 SMD 2081600 -23.2564 -1.99886 -14.2088 0 0 -85.4054 PRESSURE: 2081600 -11757.4 -171.321 -91.3055 -171.321 -11696.7 -27.5497 -77.2649 -36.4342 -13932 GPRESSURE: 2081600 538.905 10.043 -161.55 -186.23 489.18 -4.09512 -160.994 96.0327 -1552.63 PRESSAVG: 2081600 673.319 -84.2985 116.353 -84.2985 475.842 97.7121 124.751 88.3118 -1153.82 GPRESSAVG: 2081600 664.204 -77.6671 114.481 -91.3968 484.417 102.043 138.192 73.695 -1150.21 ENERGY: 2081600 6343.2476 12059.8661 4990.4042 266.1693 -113316.6784 1138.6575 1.4998 0.0000 35519.0137 -52997.8202 311.1955 -88516.8339 -52805.9482 308.7283 -12462.0624 -174.8485 455864.1475 -1.5514 -0.5306 SMD 2081700 -23.6931 -2.09276 -14.1154 0 0 -91.9606 PRESSURE: 2081700 -11861.3 -503.515 189.652 -503.515 -12040.5 -156.306 189.143 -169.13 -13767.8 GPRESSURE: 2081700 326.619 -187.672 94.5636 -238.625 283.498 -41.6843 112.477 -3.11366 -1722.39 PRESSAVG: 2081700 599.132 -170.852 14.4469 -170.852 464.021 62.9766 23.6479 51.5629 -1173.14 GPRESSAVG: 2081700 596.912 -168.415 15.8672 -160.153 458.577 61.4542 18.9739 55.0531 -1170.28 ENERGY: 2081700 6481.3371 12365.4067 5056.9150 246.1313 -113342.9778 1089.4668 0.9286 0.0000 35171.6461 -52931.1461 308.1521 -88102.7923 -52741.6907 309.1118 -12556.5244 -370.7581 455249.1159 -36.6621 -38.2641 SMD 2081800 -23.8758 -2.14751 -14.5568 0 0 -61.3666 PRESSURE: 2081800 -11490.1 -402.736 82.2432 -402.736 -11850.1 -364.792 71.8644 -384.605 -12527.1 GPRESSURE: 2081800 930.537 22.7808 21.3352 -269.901 738.869 -90.5298 130.31 -301.204 -518.048 PRESSAVG: 2081800 650.572 -53.2872 12.1632 -53.2872 443.923 -113.147 4.37114 -130.038 -1066.58 GPRESSAVG: 2081800 645.038 -42.067 30.7187 -60.0394 453.802 -106.22 -1.74648 -133.593 -1064.06 ENERGY: 2081800 6457.6901 12215.9479 5101.4762 239.6269 -113550.7521 1385.8492 1.9269 0.0000 35238.2879 -52909.9469 308.7360 -88148.2348 -52724.6374 309.0856 -11955.7951 383.7860 454141.5395 9.3060 11.5944 SMD 2081900 -23.7438 -1.98551 -14.437 0 0 -69.7569 PRESSURE: 2081900 -11439.5 -520.355 -103.009 -520.355 -11952.9 -32.012 -98.595 -44.5487 -13287.1 GPRESSURE: 2081900 763.681 -424.403 -75.0258 -288.98 276.337 -91.1226 -37.3964 -98.7433 -1230.4 PRESSAVG: 2081900 679.919 -41.8543 72.8087 -41.8543 469.855 15.5553 72.1753 -0.0944277 -1158.48 GPRESSAVG: 2081900 688.864 -60.015 60.2233 -43.5686 462.276 14.1022 77.3503 -7.12845 -1160.85 ENERGY: 2081900 6473.8986 12409.2421 5050.6424 252.7141 -113605.8518 1352.6987 0.9539 0.0000 35128.7498 -52936.9521 307.7763 -88065.7020 -52750.9237 309.4987 -12226.5137 -63.4604 454288.1499 -2.9012 -3.2380 SMD 2082000 -23.1238 -2.16165 -14.4028 0 0 -72.2025 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2082000 -11648.1 -465.991 217.892 -465.991 -12174.8 -138.608 209.361 -145.006 -13947.9 GPRESSURE: 2082000 514.624 -152.201 33.6914 -182.12 212.721 -186.068 145.466 -159.151 -1728.27 PRESSAVG: 2082000 676.662 -54.512 15.633 -54.512 466.593 23.5121 13.1008 13.3715 -1190.45 GPRESSAVG: 2082000 668.844 -55.9433 15.0534 -53.6142 471.862 10.9462 17.7948 26.4538 -1186.28 TIMING: 2082000 CPU: 48448.6, 0.0231617/step Wall: 48448.6, 0.0231617/step, 25.2076 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2082000 6450.5905 12220.5534 5069.3519 260.5357 -113264.4040 1050.6659 2.1951 0.0000 35166.9620 -53043.5494 308.1110 -88210.5114 -52861.3968 308.7428 -12590.2548 -333.6400 454877.7927 -15.7327 -15.1899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2082000 WRITING COORDINATES TO DCD FILE AT STEP 2082000 WRITING COORDINATES TO RESTART FILE AT STEP 2082000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2082000 FINISHED WRITING RESTART VELOCITIES SMD 2082100 -22.9088 -2.62867 -14.563 0 0 -61.1413 PRESSURE: 2082100 -11678.6 -215.977 312.91 -215.977 -11207.6 4.13422 305.66 4.05281 -13831 GPRESSURE: 2082100 669.91 -65.551 206.53 -100.918 725.311 11.295 407.013 -74.8755 -1462.87 PRESSAVG: 2082100 757.737 -22.458 63.7848 -22.458 532.507 28.2074 56.3219 25.7766 -1261.16 GPRESSAVG: 2082100 761.666 -20.5979 66.7572 -20.3621 530.428 48.5932 54.2336 24.9071 -1263.67 ENERGY: 2082100 6424.0091 12255.0625 5119.6864 259.7874 -113570.4616 1408.9479 2.0879 0.0000 35038.4290 -53062.4514 306.9849 -88100.8804 -52876.5391 308.1748 -12239.0558 -22.5484 454836.3548 9.6946 9.4763 SMD 2082200 -23.4058 -2.75397 -15.3481 0 0 -6.66138 PRESSURE: 2082200 -11171.7 446.69 98.3326 446.69 -12071.6 69.2013 95.8955 80.9595 -13486.1 GPRESSURE: 2082200 882.59 408.709 167 284.768 225.125 244.678 167.043 203.323 -1118.44 PRESSAVG: 2082200 675.081 -32.8075 79.586 -32.8075 489.049 9.54163 71.4184 14.9718 -1238.97 GPRESSAVG: 2082200 682.202 -32.7963 78.5936 -35.064 488.067 5.72823 77.508 5.98858 -1241.64 ENERGY: 2082200 6375.9965 12280.0084 5060.5718 257.6721 -113379.8252 1215.5681 3.4268 0.0000 35122.3212 -53064.2603 307.7199 -88186.5815 -52875.1417 308.5555 -12243.1298 -3.5740 455459.4079 -24.9449 -23.7892 SMD 2082300 -23.6342 -2.64226 -15.82 0 -0 26.0532 PRESSURE: 2082300 -11685.6 -255.441 -355.379 -255.441 -11667.2 -226.161 -355.62 -219.827 -13591.2 GPRESSURE: 2082300 941.67 -188.824 -72.243 -165.605 660.84 17.3214 -229.349 169.469 -1207.23 PRESSAVG: 2082300 752.897 -44.5079 73.9449 -44.5079 535.105 58.569 72.6925 66.5446 -1240.24 GPRESSAVG: 2082300 748.623 -45.3859 68.8567 -64.3989 533.062 48.6615 75.4092 66.5954 -1236.53 ENERGY: 2082300 6435.3653 12244.5234 5011.7499 266.9101 -113696.6098 1403.9191 2.0848 0.0000 35288.5444 -53043.5128 309.1763 -88332.0571 -52859.9510 308.8985 -12314.6960 131.7593 455059.9989 15.9200 15.0512 SMD 2082400 -23.5881 -2.34063 -16.062 0 -0 42.7995 PRESSURE: 2082400 -11692.5 277.554 -188.438 277.554 -11843.3 -124.875 -190.971 -122.614 -13678 GPRESSURE: 2082400 448.603 95.0306 -61.9342 82.8047 364.837 -47.0055 -165.169 12.4174 -1211.39 PRESSAVG: 2082400 738.434 0.66361 60.7902 0.66361 473.598 -1.56477 58.4335 2.64243 -1229.48 GPRESSAVG: 2082400 736.221 6.23653 72.2079 15.1788 469.134 2.71884 32.1492 11.8462 -1234.96 ENERGY: 2082400 6457.5602 12167.6623 5017.6827 271.1277 -113643.3644 1478.7764 4.1327 0.0000 35193.7883 -53052.6340 308.3461 -88246.4224 -52865.3573 309.2799 -12404.5975 -132.6485 454131.3207 -5.8157 -9.8670 SMD 2082500 -23.8139 -2.17346 -16.0356 0 -0 40.8978 PRESSURE: 2082500 -11715.9 -288.242 -119.748 -288.242 -11596.2 -143.811 -119.24 -137.965 -13273.8 GPRESSURE: 2082500 589.187 -225.778 -150.925 -72.4606 497.318 -122.283 -48.4662 -5.54015 -1300.04 PRESSAVG: 2082500 663.368 -48.9646 34.4614 -48.9646 527.321 13.0696 33.8552 16.5477 -1168.87 GPRESSAVG: 2082500 664.835 -54.6987 21.3428 -50.6212 527.823 17.2586 44.2504 3.0991 -1164.62 ENERGY: 2082500 6543.0254 12263.8074 5044.0723 256.6571 -113360.9192 1161.0314 3.1576 0.0000 35093.3403 -52995.8278 307.4660 -88089.1681 -52815.3598 309.0228 -12195.2882 -71.1771 455045.8532 7.2726 9.3468 SMD 2082600 -24.0342 -2.38513 -15.2494 0 0 -13.8004 PRESSURE: 2082600 -11512.4 -174.163 82.5989 -174.163 -11660.6 -89.7335 82.6839 -81.5929 -13279.1 GPRESSURE: 2082600 898.85 -122.754 94.9278 -7.8922 598.379 -148.815 27.1839 -45.4283 -1139.1 PRESSAVG: 2082600 674.161 -97.8652 41.6505 -97.8652 507.49 116.614 41.4464 121.407 -1208.51 GPRESSAVG: 2082600 672.151 -93.0831 48.5249 -88.2061 515.53 110.201 47.4664 134.725 -1208.65 ENERGY: 2082600 6447.6969 12305.0095 5074.7055 248.0715 -113563.0380 1328.7152 2.0420 0.0000 35208.6388 -52948.1586 308.4762 -88156.7974 -52765.0611 309.1207 -12150.7027 119.3760 454894.4405 -8.9546 -6.9885 SMD 2082700 -23.8128 -2.50659 -14.9027 0 0 -37.9548 PRESSURE: 2082700 -11341.4 64.1871 317.934 64.1871 -12041 -164.122 302.335 -155.678 -13134.5 GPRESSURE: 2082700 1062.21 198.532 440.428 -68.1459 598.511 -268.514 237.449 -39.8074 -825.741 PRESSAVG: 2082700 593.026 -30.0967 93.4502 -30.0967 438.056 -39.278 84.0602 -31.0646 -1061.8 GPRESSAVG: 2082700 593.065 -33.7551 89.3691 -40.1522 433.817 -27.9387 81.5123 -44.4837 -1063.26 ENERGY: 2082700 6377.9955 12282.2577 5070.8121 259.0336 -113682.7120 1501.8827 2.1716 0.0000 35311.1212 -52877.4376 309.3741 -88188.5588 -52690.4435 309.4849 -12172.3234 278.3284 455063.3940 -10.2408 -12.1263 SMD 2082800 -23.889 -2.5667 -14.7159 0 0 -51.0052 PRESSURE: 2082800 -11250.6 17.0374 66.4742 17.0374 -12595.2 -41.0774 55.29 -35.4347 -13427.3 GPRESSURE: 2082800 772.13 -69.7655 189.131 138.938 19.8769 56.385 171.426 -55.5333 -1182.93 PRESSAVG: 2082800 797.349 -67.2274 115.038 -67.2274 406.969 13.4677 102.426 19.6519 -1114.33 GPRESSAVG: 2082800 800.774 -62.9569 113.154 -62.8883 407.49 1.11741 109.442 39.4332 -1118.07 ENERGY: 2082800 6430.1187 12351.9992 5063.0297 268.3457 -113525.1244 1356.8778 0.9682 0.0000 35219.5619 -52834.2233 308.5719 -88053.7853 -52649.5483 309.5911 -12424.3754 -130.3090 455107.6326 29.9970 30.0633 SMD 2082900 -23.4249 -2.61374 -14.3192 0 0 -78.6358 PRESSURE: 2082900 -11253.7 200.774 308.025 200.774 -11336.7 -175.445 297.249 -178.028 -12460.2 GPRESSURE: 2082900 915.672 167.884 378.718 225.501 769.285 -41.9604 107.169 -69.0185 -515.492 PRESSAVG: 2082900 691.752 42.5216 227.39 42.5216 398.961 73.2753 218.106 73.6245 -1032.28 GPRESSAVG: 2082900 689.444 42.3249 232.636 41.6553 393.367 84.1492 208.374 70.9115 -1031.66 ENERGY: 2082900 6356.2369 12357.5632 4950.0941 240.0919 -113443.6270 1412.1006 0.6628 0.0000 35321.6647 -52805.2128 309.4665 -88126.8775 -52623.3685 310.3805 -11683.5155 389.8216 455801.5921 19.4788 17.0487 SMD 2083000 -22.8263 -2.27533 -14.9516 0 0 -34.7649 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2083000 -11470.4 -71.4487 281.605 -71.4487 -11496.6 209.099 274.456 205.286 -13715.2 GPRESSURE: 2083000 679.404 49.5316 250.331 95.0151 557.818 307.023 124.489 -131.538 -1329.09 PRESSAVG: 2083000 554.708 43.562 162.907 43.562 516.823 65.8045 155.499 62.5799 -1059.83 GPRESSAVG: 2083000 558.014 40.7612 161.096 48.4609 509.764 59.7065 143.001 52.7037 -1059.49 TIMING: 2083000 CPU: 48471.7, 0.0231073/step Wall: 48471.7, 0.0231073/step, 25.142 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2083000 6347.2741 12355.7444 5060.5764 239.4897 -113460.2305 1389.2521 0.4320 0.0000 35327.4617 -52740.0001 309.5172 -88067.4618 -52552.9431 310.3584 -12227.4024 -30.6239 455776.8662 3.9006 2.7634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2083000 WRITING COORDINATES TO DCD FILE AT STEP 2083000 WRITING COORDINATES TO RESTART FILE AT STEP 2083000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2083000 FINISHED WRITING RESTART VELOCITIES SMD 2083100 -22.5393 -1.77433 -14.9981 0 0 -31.6069 PRESSURE: 2083100 -11538.2 -152.473 76.8728 -152.473 -11185.1 -249.522 63.7039 -250.839 -13245.1 GPRESSURE: 2083100 292.466 45.4367 101 225.192 451.276 -73.3891 -20.7781 -256.351 -1070.19 PRESSAVG: 2083100 673.364 -42.4184 205.706 -42.4184 353.213 -61.9495 197.985 -63.525 -1030.7 GPRESSAVG: 2083100 668.918 -45.8992 208.307 -43.9805 361.366 -70.7325 210.935 -56.5501 -1027.1 ENERGY: 2083100 6346.7768 12429.6652 5016.2945 262.8012 -113695.1484 1473.2126 0.7354 0.0000 35436.9657 -52728.6970 310.4767 -88165.6627 -52530.7645 310.4872 -11989.4801 -108.8163 455646.4916 -1.3755 1.0601 SMD 2083200 -23.3344 -1.72374 -14.8251 0 0 -43.6953 PRESSURE: 2083200 -11688.6 234.384 243.661 234.384 -11660.9 226.077 237.755 211.706 -13372.1 GPRESSURE: 2083200 285.248 337.605 202.654 164.475 314.507 100.11 156.289 156.391 -1268.86 PRESSAVG: 2083200 644.189 56.7804 171.215 56.7804 420.792 61.67 162.273 53.9449 -1025.31 GPRESSAVG: 2083200 648.054 65.9159 175.044 49.3548 429.077 64.4781 164.865 38.7308 -1023.43 ENERGY: 2083200 6474.9544 12248.9934 5072.9508 230.6577 -113447.8012 1242.9641 1.0133 0.0000 35421.1401 -52755.1274 310.3380 -88176.2675 -52562.9697 310.2460 -12240.5544 -223.0343 455828.2192 13.2243 17.8990 SMD 2083300 -24.2177 -2.2519 -14.5671 0 0 -61.6879 PRESSURE: 2083300 -11412.5 -146.043 476.349 -146.043 -11549.6 164.745 486.034 141.716 -13675.2 GPRESSURE: 2083300 900.506 -178.666 56.6703 -120.583 469.192 148.78 260.667 74.3836 -1260.77 PRESSAVG: 2083300 657.783 66.0897 154.7 66.0897 455.951 -54.4353 153.312 -70.6595 -1135.89 GPRESSAVG: 2083300 663.988 55.1412 136.897 71.1993 457.904 -48.7708 152.881 -62.0358 -1132.05 ENERGY: 2083300 6526.9068 12353.8049 5052.1301 250.5772 -113581.0116 1341.2543 1.1258 0.0000 35240.2071 -52815.0052 308.7528 -88055.2124 -52630.1451 310.7006 -12212.4338 36.3097 455338.9502 -7.3850 -3.3867 SMD 2083400 -24.1416 -2.2564 -14.9569 0 0 -34.6744 PRESSURE: 2083400 -11115.2 100.929 370.808 100.929 -11394.6 86.5656 358.744 64.3772 -13093.1 GPRESSURE: 2083400 1156.5 154.29 263.729 203.327 1084.33 -73.8914 216.431 -18.3799 -632.022 PRESSAVG: 2083400 605.141 72.52 197.654 72.52 482.311 -25.3232 194.227 -45.9746 -1078.02 GPRESSAVG: 2083400 604.185 74.4139 223.245 83.3185 482.436 -27.1566 184.609 -43.3311 -1083.15 ENERGY: 2083400 6455.7981 12258.4882 5016.8392 269.4150 -113509.4507 1266.0815 1.4219 0.0000 35443.5228 -52797.8841 310.5341 -88241.4069 -52612.3032 310.4316 -11867.6194 536.2701 454342.5482 3.1454 1.1575 SMD 2083500 -23.2297 -2.12309 -15.2485 0 0 -14.4876 PRESSURE: 2083500 -11848.6 334.447 336.069 334.447 -12783 217.2 325.322 202.463 -13872.1 GPRESSURE: 2083500 459.251 311.246 75.9341 171.085 -98.0042 -23.5471 142.904 20.4626 -1554 PRESSAVG: 2083500 726.47 9.43514 168.688 9.43514 379.925 -4.52106 158.796 -20.4523 -1021.19 GPRESSAVG: 2083500 711.831 14.6547 157.187 -4.76679 383.856 -8.98033 164.33 -21.9606 -1022.46 ENERGY: 2083500 6490.0998 12295.3844 5001.8995 240.4237 -113302.2691 1216.9676 0.8517 0.0000 35295.7026 -52760.9397 309.2390 -88056.6423 -52574.7587 310.8916 -12834.5775 -397.5840 455435.6091 28.4007 24.4091 SMD 2083600 -22.6474 -1.55138 -15.5025 0 -0 3.089 PRESSURE: 2083600 -11896.8 -72.562 229.058 -72.562 -11913.1 703.764 225.024 697.529 -13752.9 GPRESSURE: 2083600 565.234 -107.244 -83.6228 -41.7325 454.966 558.607 126.857 439.143 -1475.29 PRESSAVG: 2083600 677.795 31.2354 175.795 31.2354 440.826 86.4871 169.781 77.5214 -1111.05 GPRESSAVG: 2083600 687.103 26.898 166.658 27.7724 429.33 82.0625 180.398 82.4175 -1113.22 ENERGY: 2083600 6464.4126 12211.6225 5073.3158 237.4760 -113306.0736 1244.8280 0.6233 0.0000 35329.9073 -52743.8882 309.5387 -88073.7955 -52554.5291 310.3453 -12520.9302 -151.6976 457013.8730 2.5250 1.0722 SMD 2083700 -22.6256 -0.904243 -14.9426 0 0 -35.8807 PRESSURE: 2083700 -11049.9 -206.834 345.651 -206.834 -11964.4 27.4146 339.915 20.1982 -13015 GPRESSURE: 2083700 1001.29 -152.082 283.016 -13.9267 54.3769 192.815 63.5986 93.85 -942.494 PRESSAVG: 2083700 715.906 -24.4463 82.9625 -24.4463 466.68 64.0424 75.9034 58.1126 -1106.32 GPRESSAVG: 2083700 712.893 -25.9785 91.6996 -21.0386 461.087 67.3539 78.0163 54.9365 -1109.87 ENERGY: 2083700 6442.4873 12322.2441 5029.5183 271.2363 -113294.0243 1083.7990 1.3537 0.0000 35369.2146 -52774.1710 309.8831 -88143.3855 -52588.1861 310.8172 -12009.7536 37.7239 456139.0213 25.4207 21.3692 SMD 2083800 -22.9854 -0.812375 -14.9411 0 0 -36.0531 PRESSURE: 2083800 -11611.9 -394.53 561.913 -394.53 -12058.4 -99.0937 555.392 -108.259 -13443 GPRESSURE: 2083800 373.539 -340.691 261.481 -542.276 241.347 -77.9781 267.301 41.3117 -1374.68 PRESSAVG: 2083800 547.631 -160.254 91.4131 -160.254 411.002 43.8558 84.3841 37.0797 -1081.6 GPRESSAVG: 2083800 549.72 -144.566 99.4097 -158.497 414.738 50.488 67.4707 39.8785 -1077.34 ENERGY: 2083800 6387.4739 12273.5653 5006.5867 247.5810 -113392.0344 1218.0236 1.0677 0.0000 35394.6395 -52863.0967 310.1058 -88257.7361 -52676.5460 309.9950 -12371.0780 -253.2640 456400.9390 -40.9875 -37.6289 SMD 2083900 -22.5908 -1.21707 -14.9863 0 0 -32.9817 PRESSURE: 2083900 -11737.2 20.8459 60.6782 20.8459 -11279.5 117.989 56.8088 97.751 -12341.1 GPRESSURE: 2083900 636.707 63.1475 -73.6002 100.921 740.331 97.0361 -17.0697 12.6162 -463.53 PRESSAVG: 2083900 532.424 -52.4442 119.068 -52.4442 445.609 29.4008 115.577 14.1821 -955.641 GPRESSAVG: 2083900 527.233 -59.769 110.552 -52.2749 459.671 23.1291 120.56 11.9681 -957.728 ENERGY: 2083900 6427.2983 12262.4135 5018.3572 259.2959 -113453.6534 1205.6182 1.4962 0.0000 35374.2822 -52904.8919 309.9275 -88279.1741 -52724.1474 309.3509 -11785.9468 304.5027 455888.3060 7.4639 9.7251 SMD 2084000 -22.7472 -1.8796 -14.7424 0 0 -49.9961 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2084000 -12270.2 -41.3856 643.794 -41.3856 -12758.3 -110.409 638.529 -131.346 -13053.3 GPRESSURE: 2084000 44.196 93.9653 455.072 116.602 -378.663 44.2809 296.891 -40.2759 -1000.49 PRESSAVG: 2084000 526.464 -102.927 130.617 -102.927 412.196 43.4848 125.75 23.7753 -895.127 GPRESSAVG: 2084000 531.329 -96.5717 125.708 -96.2383 398.364 48.9292 129.59 13.9451 -884.723 TIMING: 2084000 CPU: 48495, 0.0232284/step Wall: 48495, 0.0232284/step, 25.2673 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2084000 6475.3145 12349.3157 5050.8100 257.3694 -113392.2100 1045.3862 1.6168 0.0000 35204.7563 -53007.6412 308.4422 -88212.3975 -52826.2615 309.6939 -12693.9346 -444.9867 455358.6149 14.5110 14.9898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2084000 WRITING COORDINATES TO DCD FILE AT STEP 2084000 WRITING COORDINATES TO RESTART FILE AT STEP 2084000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2084000 FINISHED WRITING RESTART VELOCITIES SMD 2084100 -23.1683 -2.54337 -14.8304 0 0 -43.9513 PRESSURE: 2084100 -11655.9 -116.556 484.169 -116.556 -11788.9 57.8812 472.276 38.9582 -12837 GPRESSURE: 2084100 754.299 -122.091 388.31 -142.957 873.447 96.626 307.287 27.2079 -758.7 PRESSAVG: 2084100 663.768 -68.3656 177.743 -68.3656 388.803 -67.7235 168.079 -87.9154 -1064.67 GPRESSAVG: 2084100 666.509 -70.6736 180.458 -75.1563 394.923 -73.6443 169.907 -83.3174 -1068.92 ENERGY: 2084100 6419.1695 12379.9260 5072.2192 238.2780 -113630.5455 1200.8279 1.6508 0.0000 35328.7497 -52989.7245 309.5285 -88318.4742 -52798.0840 309.1305 -12093.9295 289.6820 454372.3525 -4.0331 -2.4945 SMD 2084200 -23.359 -2.53527 -15.4226 0 0 -2.8759 PRESSURE: 2084200 -11465.2 207.615 288.52 207.615 -11752.7 296.308 294.815 280.857 -13509 GPRESSURE: 2084200 769.662 37.5734 77.4332 -12.3916 653.459 197.215 85.5707 282.538 -1309.33 PRESSAVG: 2084200 656.983 -50.5716 155.646 -50.5716 432.292 68.5734 155.483 53.2526 -1111.75 GPRESSAVG: 2084200 653.981 -54.6481 159.412 -54.9166 432.59 71.4526 140.315 62.0465 -1109.63 ENERGY: 2084200 6408.5526 12268.9818 5107.2370 255.4304 -113489.7609 1148.8597 1.5596 0.0000 35324.1169 -52975.0230 309.4879 -88299.1399 -52790.0651 310.0296 -12242.2683 37.9313 455532.0562 -7.4924 -7.6871 LDB: ============= START OF LOAD BALANCING ============== 48544 LDB: ============== END OF LOAD BALANCING =============== 48544 SMD 2084300 -22.8801 -2.45009 -15.2007 0 0 -18.3648 PRESSURE: 2084300 -11134.5 -237.812 289.738 -237.812 -12124.4 275.906 299.224 267.178 -13064.4 GPRESSURE: 2084300 1195.94 -112.893 65.0285 -201.886 406.381 95.0541 54.9102 219.547 -863.93 PRESSAVG: 2084300 741.449 -48.391 267.44 -48.391 304.806 88.2466 277.98 77.5158 -1047.01 GPRESSAVG: 2084300 740.297 -41.0618 258.598 -29.9976 305.477 83.568 286.945 69.6643 -1049.98 ENERGY: 2084300 6365.6430 12328.5923 5039.0272 254.4433 -113357.9131 1231.1602 2.4224 0.0000 35127.5182 -53009.1065 307.7655 -88136.6247 -52828.3613 308.7879 -12107.7638 246.1314 455996.9483 -0.2531 -1.4015 LDB: ============= START OF LOAD BALANCING ============== 48546.3 LDB: TIME 48546.3 LOAD: AVG 1.5368 MAX 1.58348 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25346 LDB: TIME 48546.3 LOAD: AVG 1.5368 MAX 1.58348 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25346 LDB: ============== END OF LOAD BALANCING =============== 48546.3 SMD 2084400 -22.6812 -1.9742 -14.8489 0 0 -42.8754 PRESSURE: 2084400 -11653 30.7505 68.3954 30.7505 -12631.1 -145.809 78.104 -154.601 -13491.4 GPRESSURE: 2084400 456.037 -3.44971 -5.11293 -217.494 -256.629 65.1899 134.777 39.3305 -1351.78 PRESSAVG: 2084400 616.597 77.4908 271.835 77.4908 383.181 80.5414 283.72 70.4123 -948.269 GPRESSAVG: 2084400 622.131 71.2681 277.102 63.3555 381.205 86.1271 287.428 65.8624 -954.767 ENERGY: 2084400 6400.1940 12256.3406 5002.2709 249.7752 -112882.8090 972.9677 1.1308 0.0000 35008.7442 -52991.3856 306.7248 -88000.1298 -52814.0106 308.4670 -12591.8139 -384.1223 457386.7793 17.1698 16.1900 SMD 2084500 -22.973 -1.56811 -14.9238 0 0 -37.7398 PRESSURE: 2084500 -10987.1 332.786 55.306 332.786 -11652.9 -316.592 49.2463 -317.605 -13048.8 GPRESSURE: 2084500 1034.54 311.821 -23.9165 329.101 805.907 -150.767 -56.2189 -212.193 -828.474 PRESSAVG: 2084500 671.236 -2.59209 151.624 -2.59209 383.553 42.7661 150.717 37.3788 -1061.62 GPRESSAVG: 2084500 664.038 -6.54841 154.739 -0.162846 386.24 41.4021 149.881 44.8293 -1060.58 ENERGY: 2084500 6404.9729 12170.2271 5050.2514 241.3127 -113509.7970 1466.3689 0.9455 0.0000 35135.0212 -53040.6972 307.8312 -88175.7184 -52857.7914 308.7838 -11896.2723 337.3248 455775.4084 -2.2773 -3.4336 SMD 2084600 -23.5073 -1.71568 -14.4734 0 0 -69.1033 PRESSURE: 2084600 -11808.2 -219.281 300.325 -219.281 -11874.6 101.626 298.014 96.9506 -13957.5 GPRESSURE: 2084600 238.364 30.9284 108.071 72.544 135.155 29.7962 52.585 -10.2438 -1915.73 PRESSAVG: 2084600 716.112 15.2013 225 15.2013 439.343 51.1213 221.305 47.6334 -1192.51 GPRESSAVG: 2084600 716.499 15.1164 217.933 19.8751 436.458 48.5945 224.322 42.0461 -1196.96 ENERGY: 2084600 6478.0439 12266.9487 5002.6827 252.2418 -113099.5517 803.7628 0.2606 0.0000 35239.4517 -53056.1596 308.7462 -88295.6113 -52864.6573 309.0073 -12546.7932 -514.0704 457132.5139 -12.3530 -14.6689 SMD 2084700 -23.9758 -1.80432 -14.4844 0 0 -68.408 PRESSURE: 2084700 -11485.4 11.7624 457.518 11.7624 -11766.8 70.0732 454.269 69.5704 -12887.5 GPRESSURE: 2084700 749.935 -51.4098 227.364 -191.656 662.823 25.2451 366.242 8.22678 -893.248 PRESSAVG: 2084700 689.184 -126.695 252.271 -126.695 498.367 158.57 249.85 156.741 -1146.65 GPRESSAVG: 2084700 697.471 -132.86 258.496 -134.964 502.063 164.403 242.025 159.935 -1139.01 ENERGY: 2084700 6387.9588 12355.7853 5091.2168 231.2412 -113302.1290 1155.7859 0.1318 0.0000 35011.3127 -53068.6964 306.7473 -88080.0091 -52880.7155 308.5216 -12046.5827 173.1701 456040.0209 13.6331 20.1735 SMD 2084800 -23.5282 -2.07739 -14.0834 0 0 -96.3368 PRESSURE: 2084800 -11300 -26.9887 235.286 -26.9887 -11232.4 259.978 227.248 263.597 -13012.1 GPRESSURE: 2084800 971.731 129.992 14.8994 40.6605 724.757 164.889 115.415 117.075 -740.042 PRESSAVG: 2084800 659.493 -1.07766 259.06 -1.07766 338.037 40.2447 252.747 42.0764 -1055.28 GPRESSAVG: 2084800 662.365 7.60438 254.557 -1.28089 335.537 39.6856 257.078 39.6879 -1055.57 ENERGY: 2084800 6423.2554 12124.5296 5078.3247 255.9598 -113433.3810 1342.9551 0.9179 0.0000 35126.0960 -53081.3424 307.7530 -88207.4384 -52903.9238 308.9420 -11848.1477 318.8153 455066.3472 -19.2509 -19.2221 SMD 2084900 -23.3612 -2.45172 -14.3804 0 0 -75.7731 PRESSURE: 2084900 -11920.9 364.182 -15.3519 364.182 -11697.2 8.68349 -24.8555 19.4226 -13828.2 GPRESSURE: 2084900 586.241 340.822 192.796 281.004 486.597 -37.4217 1.45702 99.529 -1282.42 PRESSAVG: 2084900 589.802 82.1494 86.4399 82.1494 446.669 36.8137 78.4815 45.3952 -1012.84 GPRESSAVG: 2084900 582.616 72.8431 86.8811 86.6878 453.546 33.367 75.2941 49.632 -1006.88 ENERGY: 2084900 6429.3706 12226.6564 5109.4789 227.3154 -113344.9500 1124.9485 1.4464 0.0000 35160.0943 -53065.6396 308.0509 -88225.7339 -52880.4193 308.4892 -12482.1045 -69.8596 455044.1818 7.8769 9.7619 SMD 2085000 -23.6834 -2.42663 -14.3489 0 0 -78.0313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2085000 -11590.8 -239.819 336.575 -239.819 -12121.7 -104.685 330.911 -97.5873 -13765.1 GPRESSURE: 2085000 559.119 -17.4382 246.905 -357.889 121.863 1.67406 281.66 59.7751 -1399.83 PRESSAVG: 2085000 689.665 -61.5189 259.779 -61.5189 419.101 22.6046 250.292 32.5689 -1136.29 GPRESSAVG: 2085000 680.794 -48.55 260.527 -68.4331 414.835 27.2529 263.289 29.2817 -1133.16 TIMING: 2085000 CPU: 48518.2, 0.0232634/step Wall: 48518.2, 0.0232634/step, 25.299 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2085000 6449.8094 12163.7656 5118.4794 243.2963 -112946.7433 785.3171 1.0285 0.0000 35056.6115 -53128.4355 307.1442 -88185.0470 -52947.3183 308.8847 -12492.5381 -239.6162 455242.4842 -9.1735 -12.5113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2085000 WRITING COORDINATES TO DCD FILE AT STEP 2085000 WRITING COORDINATES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART VELOCITIES SMD 2085100 -23.9635 -2.3396 -14.4432 0 0 -71.5503 PRESSURE: 2085100 -11583.5 153.87 -95.8466 153.87 -12264.3 -100.763 -107.918 -97.6183 -13496.4 GPRESSURE: 2085100 514.775 -23.9023 -194.843 238.587 45.1762 68.4268 -110.611 99.4777 -1275.4 PRESSAVG: 2085100 720.125 16.4 91.4655 16.4 388.679 -28.365 82.6077 -22.7406 -1114.49 GPRESSAVG: 2085100 713.884 -1.11428 95.5211 17.1314 393.9 -26.0599 74.6022 -13.1812 -1118.8 ENERGY: 2085100 6442.3182 12321.4652 5065.8094 253.6129 -113413.2886 1068.5656 0.6881 0.0000 35166.2804 -53094.5490 308.1051 -88260.8294 -52921.7380 308.9558 -12448.0761 -238.4830 454366.9508 -1.8945 -3.6729 SMD 2085200 -23.7973 -2.54992 -14.5423 0 0 -64.7321 PRESSURE: 2085200 -11630.4 -107.626 262.519 -107.626 -12180.5 -379.034 263.072 -378.063 -13788 GPRESSURE: 2085200 496.044 21.1742 153.476 -26.3537 318.325 -164.593 172.639 11.0658 -1268.33 PRESSAVG: 2085200 744.81 53.9065 173.693 53.9065 466.046 -81.1127 169.194 -78.8905 -1088.81 GPRESSAVG: 2085200 754.076 56.8653 170.163 60.4905 465.024 -88.9537 166.249 -85.1865 -1095.37 ENERGY: 2085200 6451.1952 12125.6989 5070.8870 242.0162 -113438.2478 1148.5473 0.5777 0.0000 35178.8969 -53220.4286 308.2156 -88399.3255 -53037.3161 308.3794 -12532.9915 -151.3206 455053.6611 40.6835 41.2440 SMD 2085300 -23.595 -2.20534 -14.7229 0 0 -52.2563 PRESSURE: 2085300 -10845.5 206.507 239.756 206.507 -11921.2 -456.089 231.894 -451.679 -12890.9 GPRESSURE: 2085300 876.257 51.9972 443.594 -10.703 478.202 -132.914 296.849 -193.067 -972.357 PRESSAVG: 2085300 640.824 -4.05142 237.421 -4.05142 359.167 -4.49026 234.283 -2.35104 -1070.35 GPRESSAVG: 2085300 644.306 0.35545 241.015 -5.74689 349.777 2.25612 233.415 7.03712 -1076.02 ENERGY: 2085300 6381.0650 12321.9432 5055.0310 252.1303 -113360.4888 1025.3874 0.8970 0.0000 34985.6117 -53338.4232 306.5222 -88324.0349 -53158.5367 307.6034 -11885.8842 127.3674 454787.7213 -23.4519 -27.3107 SMD 2085400 -23.9007 -2.21038 -14.7849 0 0 -48.0196 PRESSURE: 2085400 -11272.9 329.58 116.516 329.58 -12039.3 82.9447 108.671 86.7756 -13048.6 GPRESSURE: 2085400 716.881 49.5736 229.879 94.1431 425.591 252.909 -60.9223 86.9329 -886.669 PRESSAVG: 2085400 678.621 100.675 182.301 100.675 423.867 -6.50333 174.512 -1.4058 -1049.47 GPRESSAVG: 2085400 679.988 98.6574 177.65 88.167 428.848 -4.08476 181.41 -10.2218 -1052.89 ENERGY: 2085400 6452.5084 12319.5199 5072.4924 247.1214 -113654.4452 1378.8961 1.3800 0.0000 34815.8670 -53366.6600 305.0350 -88182.5270 -53183.3653 308.4520 -12120.2608 85.2675 453956.0608 17.6712 18.6492 SMD 2085500 -23.9405 -2.22757 -14.6715 0 0 -55.9652 PRESSURE: 2085500 -12046.6 43.5412 206.102 43.5412 -11643.8 -3.76461 196.392 -1.33035 -13365.9 GPRESSURE: 2085500 62.6695 -57.8446 151.042 34.0571 579.54 13.0596 251.365 123.647 -1363.17 PRESSAVG: 2085500 683.307 47.617 234.848 47.617 361.189 33.6202 223.604 35.6364 -1004.93 GPRESSAVG: 2085500 698.126 47.3129 233.969 59.0355 356.626 31.9713 222.658 38.3854 -994.634 ENERGY: 2085500 6409.5326 12129.9434 5055.7522 247.2461 -113131.5110 937.7081 1.1139 0.0000 35024.0865 -53326.1281 306.8593 -88350.2146 -53136.0307 307.1460 -12352.0910 -240.3189 455498.4567 13.1893 20.0393 SMD 2085600 -23.7559 -2.3737 -14.7608 0 0 -49.8313 PRESSURE: 2085600 -11387.2 202.346 420.024 202.346 -12022.4 -377.807 429.357 -375.867 -13136.9 GPRESSURE: 2085600 686.826 128.579 304.732 7.58833 197.498 -228.506 195.185 -204.95 -1252.13 PRESSAVG: 2085600 691.578 -23.295 264.404 -23.295 320.317 -134.78 265.943 -133.73 -1050.05 GPRESSAVG: 2085600 687.178 -18.2418 264.511 -25.6131 319.233 -138.539 261.448 -125.849 -1041.23 ENERGY: 2085600 6395.6338 12169.7095 5098.9437 231.3591 -113670.7071 1144.7161 0.7836 0.0000 35375.7121 -53253.8491 309.9400 -88629.5613 -53066.2987 308.4084 -12182.1960 -122.6011 454554.5096 -12.7188 -11.6066 SMD 2085700 -23.9691 -2.77883 -14.6672 0 0 -56.4013 PRESSURE: 2085700 -11933.5 1.52488 245.337 1.52488 -12107.7 -283.067 264.118 -285.308 -13307.4 GPRESSURE: 2085700 634.631 21.902 344.022 -78.4166 326.984 -97.8516 329.365 -150.054 -914.108 PRESSAVG: 2085700 666.985 57.9838 206.623 57.9838 395.799 -38.8243 219.705 -38.4815 -1037.09 GPRESSAVG: 2085700 664.218 57.7346 215.033 54.6008 400.057 -38.6394 220.119 -38.4944 -1039.47 ENERGY: 2085700 6311.9450 12311.4363 5081.9110 264.4282 -113275.8652 1010.8093 1.4483 0.0000 35108.3344 -53185.5527 307.5974 -88293.8871 -52997.5714 309.1164 -12449.5430 15.8356 454905.7328 8.5650 8.2678 SMD 2085800 -23.9164 -2.71139 -14.6255 0 0 -59.369 PRESSURE: 2085800 -12262.6 322.821 380.439 322.821 -12852.8 72.9235 385.819 80.2865 -14014.9 GPRESSURE: 2085800 526.51 80.3929 194.86 323.384 -257.614 123.815 286.957 262.454 -1788.73 PRESSAVG: 2085800 771.748 58.4656 170.317 58.4656 445.868 58.5937 179.627 58.4701 -1122.44 GPRESSAVG: 2085800 771.753 55.0092 158.027 54.4986 447.701 60.2659 187.333 54.2095 -1136.98 ENERGY: 2085800 6409.4686 12217.2521 5102.6481 242.4692 -113360.2072 1211.2393 0.4427 0.0000 35020.9006 -53155.7866 306.8314 -88176.6872 -52979.2227 308.0840 -13043.4359 -506.6115 455989.7046 31.7248 27.4899 SMD 2085900 -23.3577 -2.56296 -14.8892 0 0 -41.1151 PRESSURE: 2085900 -11497.1 244.954 33.0087 244.954 -11708.1 -121.918 41.9607 -113.795 -12835.7 GPRESSURE: 2085900 875.803 -84.5386 37.793 -34.294 767.443 -32.9977 24.7865 -66.1345 -833.468 PRESSAVG: 2085900 712.827 17.0098 137.807 17.0098 419.526 104.559 143.599 114.293 -1147.56 GPRESSAVG: 2085900 704.995 27.5978 144.721 25.2517 414.318 98.3593 135.708 110.895 -1137.52 ENERGY: 2085900 6285.9265 12233.8230 5173.4622 250.5833 -113443.7294 1247.6969 0.8305 0.0000 35060.6496 -53190.7573 307.1796 -88251.4070 -53000.4046 307.9730 -12013.6133 269.9259 455073.9218 -5.0699 -6.0677 SMD 2086000 -23.0342 -2.66116 -14.8646 0 0 -42.8947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2086000 -11871.4 254.069 59.8763 254.069 -12045.4 -32.8653 73.3048 -33.3236 -13770 GPRESSURE: 2086000 446.792 -40.1228 92.079 32.1877 343.967 -4.29027 180.036 50.6722 -1518.62 PRESSAVG: 2086000 820.875 122.328 112.303 122.328 445.927 56.5863 121.632 57.8308 -1198.76 GPRESSAVG: 2086000 817.149 117.85 118.606 114.766 448.371 56.0357 121.524 54.2691 -1203.2 TIMING: 2086000 CPU: 48541.4, 0.02317/step Wall: 48541.4, 0.02317/step, 25.1909 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2086000 6452.6600 12193.5811 5059.3014 251.5138 -113320.0924 1091.3592 0.3060 0.0000 35070.9631 -53200.4079 307.2700 -88271.3710 -53015.7732 308.0950 -12562.2836 -242.6212 454698.1774 22.6790 20.7724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2086000 WRITING COORDINATES TO DCD FILE AT STEP 2086000 WRITING COORDINATES TO RESTART FILE AT STEP 2086000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2086000 FINISHED WRITING RESTART VELOCITIES SMD 2086100 -23.5189 -2.18363 -15.0152 0 0 -32.5034 PRESSURE: 2086100 -11525.6 173.434 195.509 173.434 -11339.5 -37.5766 213.957 -30.2965 -13173.8 GPRESSURE: 2086100 656.824 103.518 284.267 -102.092 901.554 -20.568 204.659 -166.145 -1129.02 PRESSAVG: 2086100 615.312 -3.60585 77.8752 -3.60585 507.696 136.12 94.0772 138.26 -1179.57 GPRESSAVG: 2086100 625.799 -7.92039 78.0706 0.835852 500.086 132.771 83.3346 138.649 -1174.79 ENERGY: 2086100 6372.1129 12223.1735 5016.9010 245.0507 -113443.9259 1254.0526 0.9119 0.0000 35144.1589 -53187.5644 307.9113 -88331.7234 -53001.4883 308.3452 -12012.9665 143.1196 454564.5637 -18.8551 -16.3024 SMD 2086200 -23.3786 -2.15643 -14.4939 0 0 -68.79 PRESSURE: 2086200 -10923.5 36.884 -148.223 36.884 -10843.3 -317.795 -143.281 -313.748 -12942.6 GPRESSURE: 2086200 966.359 -33.2369 -107.124 0.579955 978.603 -370.116 -86.9193 -375.494 -805.739 PRESSAVG: 2086200 489.647 -24.6812 45.0481 -24.6812 672.902 36.9199 57.5919 41.9664 -1150.4 GPRESSAVG: 2086200 483.736 -16.0808 34.6845 -25.0783 677.804 37.637 72.7481 43.9003 -1149.86 ENERGY: 2086200 6245.8146 12200.7248 5042.5649 254.4226 -113289.7749 1170.6544 0.2122 0.0000 35212.8397 -53162.5417 308.5130 -88375.3814 -52972.9967 308.2566 -11569.8103 379.7409 454563.5654 4.0483 3.8929 SMD 2086300 -23.138 -2.17652 -14.7542 0 0 -50.7758 PRESSURE: 2086300 -11905.3 -383.993 9.82866 -383.993 -11758.4 -117.663 0.480459 -117.592 -13707.7 GPRESSURE: 2086300 456.369 -197.347 114.861 -286.207 390.323 -160.28 -12.6633 -207.368 -1148.2 PRESSAVG: 2086300 493.218 0.474898 41.2776 0.474898 541.09 -14.1476 41.4984 -11.3116 -1103.09 GPRESSAVG: 2086300 497.852 -4.80324 50.8182 3.4997 543.427 -18.8138 35.5673 -11.8461 -1097.89 ENERGY: 2086300 6393.6085 12184.1847 5050.9694 255.8112 -113362.1118 1104.8384 0.6944 0.0000 35084.6169 -53287.3883 307.3896 -88372.0052 -53099.0685 307.6670 -12457.1244 -100.5019 454430.0152 -22.9286 -18.8693 SMD 2086400 -22.7616 -2.1469 -14.7731 0 0 -49.5343 PRESSURE: 2086400 -11230.8 -161.471 257.464 -161.471 -11094 -348.873 251.982 -349.73 -13665.9 GPRESSURE: 2086400 860.016 -88.3916 189.52 -119.35 947.861 -177.716 357.269 -386.784 -1290.78 PRESSAVG: 2086400 604.248 -78.5947 127.495 -78.5947 642.397 -15.9391 120.921 -17.5136 -1206.96 GPRESSAVG: 2086400 601.955 -87.5927 125.494 -76.9036 643.93 -4.64383 124.707 -22.0123 -1214.07 ENERGY: 2086400 6322.8967 12293.3877 5068.9802 253.4608 -113294.7970 1078.1088 0.7558 0.0000 35006.7762 -53270.4308 306.7076 -88277.2070 -53085.4211 307.1522 -11996.9072 172.3648 455923.9367 13.2279 10.6032 SMD 2086500 -22.4106 -2.08831 -15.1419 0 0 -23.9746 PRESSURE: 2086500 -11996.3 125.929 -25.4409 125.929 -12464.4 70.3236 -33.2789 69.5801 -13993 GPRESSURE: 2086500 365.036 177.787 183.882 70.6075 -212.522 79.2991 78.7033 22.3476 -1794.93 PRESSAVG: 2086500 581.914 30.0625 132.872 30.0625 542.6 -13.9653 127.134 -13.4051 -1078.42 GPRESSAVG: 2086500 584.761 34.909 121.821 29.0282 537.115 -14.3694 130.855 4.2407 -1076.9 ENERGY: 2086500 6424.8093 12287.0872 5039.9672 242.9907 -113145.4915 1040.3441 0.2431 0.0000 34877.9798 -53232.0700 305.5792 -88110.0498 -53044.8774 307.0276 -12817.9076 -547.4706 456813.4348 15.3647 14.9906 SMD 2086600 -23.111 -2.40668 -15.1309 0 0 -24.8114 PRESSURE: 2086600 -11859.2 -243.005 -158.219 -243.005 -11710.4 51.5709 -168.649 62.6354 -12795.4 GPRESSURE: 2086600 621.637 -92.8325 48.5814 -288.488 859.303 1.98962 103.457 34.3339 -635.182 PRESSAVG: 2086600 531.112 5.63046 66.7981 5.63046 616.539 15.7022 59.1642 19.9473 -1252.77 GPRESSAVG: 2086600 529.708 0.417795 70.3719 5.02513 631.13 16.5971 54.674 2.8564 -1252.99 ENERGY: 2086600 6461.4694 12220.3020 5012.8593 238.7138 -113469.5864 1298.9600 0.8959 0.0000 35024.1933 -53212.1927 306.8602 -88236.3860 -53035.7420 307.9082 -12121.6620 281.9193 455555.4041 -35.0388 -30.7169 SMD 2086700 -23.6095 -2.59319 -15.2369 0 0 -17.5191 PRESSURE: 2086700 -11827 173.703 87.3286 173.703 -11897.4 14.4988 73.7633 8.45989 -12606.2 GPRESSURE: 2086700 249.84 -100.987 330.061 170.656 553.335 124.417 85.1064 51.8051 -938.357 PRESSAVG: 2086700 504.884 -39.2319 57.0643 -39.2319 428.019 104.699 40.7575 107.133 -931.849 GPRESSAVG: 2086700 501.998 -35.1856 56.5274 -30.6671 424.692 100.204 46.5161 111.63 -940.652 ENERGY: 2086700 6402.1634 12349.9785 5018.3429 253.2646 -113213.0672 1115.2366 1.4982 0.0000 34896.4500 -53176.1330 305.7410 -88072.5829 -52996.0076 307.9305 -12110.1901 -45.0606 456700.7577 0.3515 -4.6542 SMD 2086800 -23.4764 -2.11978 -14.8815 0 0 -42.276 PRESSURE: 2086800 -12362.9 -36.3414 -16.6988 -36.3414 -12418.5 -224.794 -21.9108 -231.683 -12993.3 GPRESSURE: 2086800 -33.1175 14.9112 -66.4476 -5.90919 90.2126 22.2054 -233.298 105.942 -1202.02 PRESSAVG: 2086800 461.094 33.3669 239.45 33.3669 455.18 8.47884 231.756 2.11459 -900.865 GPRESSAVG: 2086800 456.594 26.8943 240.142 20.6583 451.445 10.0854 225.281 1.09891 -899.715 ENERGY: 2086800 6468.9709 12289.5525 5103.3850 232.9186 -113326.8961 1135.3229 1.1328 0.0000 35053.0441 -53042.5693 307.1130 -88095.6134 -52855.7134 308.6715 -12591.5996 -381.6406 456442.4789 5.1365 2.7745 SMD 2086900 -23.1321 -2.27369 -14.6313 0 0 -59.7295 PRESSURE: 2086900 -12442.3 47.4355 60.5981 47.4355 -11879.2 144.09 67.2453 134.071 -13004.5 GPRESSURE: 2086900 213.782 181.988 17.6641 284.421 397.322 139.636 2.02282 94.7966 -1504.26 PRESSAVG: 2086900 430.228 63.6343 162.039 63.6343 417.263 24.0763 164.738 15.2982 -922.213 GPRESSAVG: 2086900 442.284 86.5763 172.136 70.2776 418.114 19.6078 162.837 6.55901 -915.144 ENERGY: 2086900 6326.0526 12262.6579 5070.6864 242.9228 -113491.4643 1174.6793 0.5886 0.0000 35373.2927 -53040.5840 309.9188 -88413.8767 -52850.8689 308.5441 -12441.9993 -297.7193 456282.7635 -24.9075 -18.2488 SMD 2087000 -22.7705 -2.584 -14.7639 0 0 -50.5886 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2087000 -11544.2 167.221 59.9644 167.221 -11342.5 267.944 68.6215 260.675 -12810.5 GPRESSURE: 2087000 729.541 337.293 215.334 290.851 996.275 105.818 73.7876 157.126 -1207.82 PRESSAVG: 2087000 423.399 143.25 53.7247 143.25 492.269 -14.5049 60.1833 -22.1134 -849.084 GPRESSAVG: 2087000 427.364 125.909 42.7053 144.376 488.415 -21.294 73.9442 -13.8709 -854.395 TIMING: 2087000 CPU: 48564.6, 0.0231805/step Wall: 48564.6, 0.0231805/step, 25.196 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2087000 6388.4813 12274.9743 5084.2168 246.3769 -113448.1407 1407.9128 0.1845 0.0000 35077.3524 -52968.6418 307.3259 -88045.9942 -52777.2189 308.9480 -11899.0881 172.6661 455597.5978 22.1948 20.4612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2087000 WRITING COORDINATES TO DCD FILE AT STEP 2087000 WRITING COORDINATES TO RESTART FILE AT STEP 2087000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2087000 FINISHED WRITING RESTART VELOCITIES SMD 2087100 -23.2127 -1.8735 -14.6927 0 0 -55.6063 PRESSURE: 2087100 -11423.3 210.729 -55.1617 210.729 -11419.6 176.836 -44.1587 169.703 -12480 GPRESSURE: 2087100 874.152 269.687 10.3273 248.628 824.56 17.3691 -166.352 -42.7835 -513.891 PRESSAVG: 2087100 384.08 122.795 66.9913 122.795 418.912 64.0997 76.6676 54.281 -926.427 GPRESSAVG: 2087100 383.301 123.012 67.3997 118.783 423.61 69.9017 69.9825 57.9639 -926.216 ENERGY: 2087100 6402.4657 12404.7460 4993.1881 251.7364 -113567.8029 1398.5500 0.3805 0.0000 35269.7053 -52847.0309 309.0112 -88116.7361 -52662.6130 309.2464 -11774.2855 394.9404 454933.2343 -41.1451 -39.7684 SMD 2087200 -23.2291 -1.01473 -14.958 0 0 -37.2391 PRESSURE: 2087200 -11916 -61.6133 65.8607 -61.6133 -12152.9 81.4665 79.3425 73.1187 -13074.9 GPRESSURE: 2087200 379.416 61.7658 40.0539 50.2555 80.2757 -86.694 26.7781 27.233 -1154.19 PRESSAVG: 2087200 507.446 92.7882 98.3686 92.7882 470.74 96.3044 115.271 89.769 -966.156 GPRESSAVG: 2087200 499.92 90.1524 111.367 93.3004 476.472 103.981 100.315 87.8803 -963.037 ENERGY: 2087200 6439.0917 12147.9590 5081.8116 223.3940 -113389.5735 1238.7834 0.9409 0.0000 35317.2844 -52940.3085 309.4281 -88257.5930 -52754.2902 309.8939 -12381.2882 -231.4977 455999.8764 4.0098 4.4519 SMD 2087300 -23.0939 -0.936638 -14.9894 0 0 -35.1252 PRESSURE: 2087300 -11954.1 68.9167 -106.264 68.9167 -12004.8 -261.904 -100.887 -271.596 -13417.1 GPRESSURE: 2087300 476.421 175.673 -118.864 125.534 494.769 -212.361 -32.6626 -214.051 -1398.83 PRESSAVG: 2087300 559.683 147.216 -115.479 147.216 638.508 68.9481 -104.664 57.2524 -1033.92 GPRESSAVG: 2087300 566.009 151.203 -123.476 145.578 635.599 70.1746 -96.4718 51.7013 -1033.06 ENERGY: 2087300 6423.6070 12347.8457 5042.6058 257.1332 -113442.8576 1165.2207 0.2507 0.0000 35229.2723 -52976.9222 308.6570 -88206.1945 -52793.5573 309.2936 -12458.6631 -142.5455 454713.9811 54.7571 56.1832 SMD 2087400 -23.2561 -1.31807 -14.7321 0 0 -53.0775 PRESSURE: 2087400 -11875.5 318.818 133.809 318.818 -11922 15.0681 148.181 4.26272 -13573.3 GPRESSURE: 2087400 651.118 191.298 327.459 256.072 763.107 -42.4627 216.886 241.793 -1314.46 PRESSAVG: 2087400 555.45 169.328 136.063 169.328 497.535 18.774 141.553 8.56344 -1095.74 GPRESSAVG: 2087400 555.144 162.744 132.827 173.64 495.667 9.31648 143.455 12.9301 -1096.67 ENERGY: 2087400 6429.2110 12349.9756 5023.5466 248.1187 -113636.7288 1464.4145 0.7857 0.0000 35136.3275 -52984.3494 307.8426 -88120.6769 -52789.9970 309.4301 -12456.9311 33.2549 455422.2422 -14.2519 -15.2878 SMD 2087500 -23.2202 -1.97222 -15.353 0 0 -10.0025 PRESSURE: 2087500 -12002.3 191.991 192.216 191.991 -11716 179.452 212.677 173.121 -13710.8 GPRESSURE: 2087500 164.125 89.9583 133.056 55.1356 416.703 300.415 43.5609 330.521 -1867.8 PRESSAVG: 2087500 567.177 107.405 74.085 107.405 562.355 -21.4015 89.5741 -30.2366 -1068.29 GPRESSAVG: 2087500 562.733 112.872 72.628 98.6283 558.149 -16.7967 85.1594 -25.5341 -1071.67 ENERGY: 2087500 6422.7236 12326.6395 5014.2151 241.2592 -113256.1446 1063.3263 1.2931 0.0000 35177.1941 -53009.4937 308.2007 -88186.6878 -52824.7701 308.6341 -12476.3762 -428.9916 457545.1844 20.4153 16.4044 SMD 2087600 -23.3291 -2.3083 -15.3518 0 0 -10.1593 PRESSURE: 2087600 -11755.8 245.635 86.114 245.635 -11292.4 -6.92251 90.6673 -13.8788 -12842.8 GPRESSURE: 2087600 768.107 -52.3042 291.12 61.2063 787.738 54.7911 207.078 -233.251 -598.745 PRESSAVG: 2087600 521.893 112.83 123.379 112.83 582.047 88.8517 139.968 83.4455 -1139.52 GPRESSAVG: 2087600 530.006 116.142 127.386 120.54 576.584 92.7938 148.493 75.7825 -1140.05 ENERGY: 2087600 6390.4532 12316.3728 4990.2662 243.0495 -113588.6410 1527.8424 0.7950 0.0000 35101.6162 -53018.2458 307.5385 -88119.8620 -52833.2850 308.9562 -11963.6492 319.0333 455394.6843 -11.8602 -11.1543 SMD 2087700 -23.3213 -2.09866 -15.0502 0 0 -31.18 PRESSURE: 2087700 -11672.4 389.399 -141.561 389.399 -11488.6 71.4825 -147.116 64.1818 -13119.2 GPRESSURE: 2087700 622.591 193.194 128.075 296.304 694.571 -78.5737 95.6948 -41.2636 -953.687 PRESSAVG: 2087700 409.807 56.7561 56.8102 56.7561 632.498 41.1296 55.6876 33.2867 -1140.42 GPRESSAVG: 2087700 407.469 58.4396 62.9911 60.2792 640.111 30.6926 62.9685 29.5498 -1136.6 ENERGY: 2087700 6372.2086 12247.7631 5048.9908 249.5456 -113491.1759 1226.3653 2.4605 0.0000 35314.6868 -53029.1551 309.4053 -88343.8419 -52845.0313 309.2517 -12093.4100 121.1584 455367.9486 -32.7045 -29.6739 SMD 2087800 -22.8791 -2.12239 -14.5987 0 0 -62.6205 PRESSURE: 2087800 -11097.1 301.324 385.728 301.324 -11275.3 110.68 369.192 105.688 -12871 GPRESSURE: 2087800 939.662 81.5353 397.125 45.9726 996.933 49.1145 340.409 -121.33 -748.713 PRESSAVG: 2087800 708.695 113.539 174.982 113.539 477.454 112.272 164.377 106.16 -1166.72 GPRESSAVG: 2087800 710.207 102.673 164.018 108.712 484.873 104.588 161.294 120.971 -1166.74 ENERGY: 2087800 6398.8731 12234.9903 5030.6100 236.6162 -113858.7800 1616.8290 2.1362 0.0000 35325.4868 -53013.2383 309.4999 -88338.7251 -52830.3540 309.4720 -11747.7796 395.9609 454600.8705 6.4759 9.4481 SMD 2087900 -22.3544 -1.98204 -14.5114 0 0 -68.7563 PRESSURE: 2087900 -12001.9 -143.456 153.323 -143.456 -11359.1 150.236 152.129 140.984 -13262.1 GPRESSURE: 2087900 487.391 -41.2212 163.251 -117.66 669.209 38.8438 203.602 63.7721 -1024.9 PRESSAVG: 2087900 633.095 137.984 150.438 137.984 480.567 103.038 144.284 95.6005 -1175.25 GPRESSAVG: 2087900 632.379 145.472 155.507 146.752 482.675 117.718 122.797 78.9373 -1176.73 ENERGY: 2087900 6446.9694 12299.8248 5047.4080 239.7576 -113388.5437 1170.7193 1.1401 0.0000 35169.0954 -53013.6290 308.1297 -88182.7244 -52825.9691 309.1222 -12207.7110 43.9005 456060.2523 -20.5279 -20.5581 SMD 2088000 -22.7479 -2.04631 -14.5762 0 0 -64.3203 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2088000 -11851.6 -109.921 -196.999 -109.921 -11842 89.7479 -203.489 78.3287 -13473.2 GPRESSURE: 2088000 467.466 -64.1459 109.867 -7.89987 154.335 -125.269 139.521 87.1058 -1525.22 PRESSAVG: 2088000 657.838 -31.909 143.33 -31.909 477.415 43.5957 137.425 33.5136 -1230.8 GPRESSAVG: 2088000 660.867 -29.1992 142.349 -37.2132 473.457 50.7625 155.357 31.3317 -1232.45 TIMING: 2088000 CPU: 48587.7, 0.0230781/step Wall: 48587.7, 0.0230781/step, 25.0782 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2088000 6287.9116 12233.2753 5080.7893 259.7358 -113236.2828 1132.9107 1.4581 0.0000 35258.1423 -52982.0597 308.9099 -88240.2020 -52793.3469 308.8111 -12388.9096 -301.1398 456347.1464 -31.8504 -32.7090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2088000 WRITING COORDINATES TO DCD FILE AT STEP 2088000 WRITING COORDINATES TO RESTART FILE AT STEP 2088000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2088000 FINISHED WRITING RESTART VELOCITIES SMD 2088100 -22.9672 -2.35009 -14.4788 0 0 -71.1591 PRESSURE: 2088100 -12127.3 194.229 -50.8478 194.229 -11980.3 -252.134 -66.9473 -259.964 -13205.4 GPRESSURE: 2088100 345.052 236.638 159.73 179.227 241.789 121.375 25.8019 -176.741 -1363.08 PRESSAVG: 2088100 660.383 75.8694 181.967 75.8694 417.394 44.478 167.787 35.7088 -1080.54 GPRESSAVG: 2088100 650.136 76.1484 189.273 76.1953 411.789 35.0061 162.48 39.8012 -1075.07 ENERGY: 2088100 6460.8688 12169.6436 5017.9142 230.8089 -113289.5578 1214.7673 2.6418 0.0000 35281.3779 -52911.5354 309.1135 -88192.9133 -52720.2386 309.2897 -12437.6381 -258.7449 456666.2963 -0.9199 -4.3820 SMD 2088200 -23.1221 -2.45124 -14.6406 0 0 -59.9879 PRESSURE: 2088200 -11910.7 3.98984 -63.5198 3.98984 -11514.2 61.0573 -71.0465 60.6945 -13602.9 GPRESSURE: 2088200 443.481 69.2728 74.0295 19.1681 731.587 123.633 86.0801 -13.5204 -1446.92 PRESSAVG: 2088200 639.807 101.974 240.138 101.974 324.174 19.4281 232.879 13.9638 -956.142 GPRESSAVG: 2088200 643.677 110.54 234.502 95.6335 329.744 20.1795 221.45 19.313 -957.631 ENERGY: 2088200 6338.2997 12253.0619 5058.4992 224.4229 -113329.3559 1254.1785 1.9911 0.0000 35284.4179 -52914.4847 309.1401 -88198.9026 -52718.3867 308.9308 -12342.5916 -90.6168 456254.5667 2.6130 5.2633 LDB: ============= START OF LOAD BALANCING ============== 48636.7 LDB: ============== END OF LOAD BALANCING =============== 48636.7 SMD 2088300 -23.3298 -2.21234 -14.8359 0 0 -46.4904 PRESSURE: 2088300 -11551.3 -146.269 117.514 -146.269 -11541.3 -189.751 117.337 -184.698 -13403.8 GPRESSURE: 2088300 692.18 8.21475 427.369 59.3188 440.029 -145.174 273.26 -251.165 -1194.43 PRESSAVG: 2088300 583.283 34.3825 106.781 34.3825 454.92 -32.8895 99.9211 -31.3362 -1103.62 GPRESSAVG: 2088300 585.989 23.48 108.048 40.163 450.672 -40.2068 112.427 -35.0968 -1107.66 ENERGY: 2088300 6379.4355 12223.3924 5047.8846 237.4229 -112936.6041 979.3206 0.6311 0.0000 35253.1407 -52815.3762 308.8661 -88068.5170 -52631.9347 309.2805 -12165.4645 -20.7396 456446.8241 -21.8042 -23.6673 LDB: ============= START OF LOAD BALANCING ============== 48639 LDB: TIME 48639 LOAD: AVG 1.54488 MAX 1.59278 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.261 LDB: TIME 48639 LOAD: AVG 1.54488 MAX 1.59278 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.261 LDB: ============== END OF LOAD BALANCING =============== 48639 SMD 2088400 -22.9093 -1.8203 -15.4638 0 0 -2.93184 PRESSURE: 2088400 -11658.1 -103.957 152.376 -103.957 -11644 -68.967 141.221 -70.6153 -12665.9 GPRESSURE: 2088400 582.845 31.7155 148.854 67.84 310.225 9.19266 264.083 -23.1035 -502.462 PRESSAVG: 2088400 599.046 -98.5352 98.6084 -98.5352 454.663 -10.8287 95.7166 -12.4498 -1017.39 GPRESSAVG: 2088400 604.129 -95.5986 90.6944 -106.034 450.769 -9.58185 99.2357 -11.6294 -1026.16 ENERGY: 2088400 6424.8479 12353.6373 5078.1409 253.3782 -113084.6296 1041.3839 1.5125 0.0000 35211.4923 -52720.2367 308.5012 -87931.7290 -52538.1492 309.0686 -11989.3160 130.2026 455848.0204 12.1064 9.5792 SMD 2088500 -23.0995 -2.42622 -15.1769 0 0 -22.9352 PRESSURE: 2088500 -11239.2 55.042 323.122 55.042 -11320.2 -339.982 310.609 -339.879 -13218.2 GPRESSURE: 2088500 756.136 -12.1085 178.468 92.378 598.489 -179.714 259.481 -213.157 -907.683 PRESSAVG: 2088500 620.348 -16.4475 125.441 -16.4475 378.88 -105.578 113.868 -105.53 -1025.65 GPRESSAVG: 2088500 613.498 -23.4633 128.096 -12.4432 386.643 -100.788 107.813 -106.58 -1010.8 ENERGY: 2088500 6324.1919 12230.6243 5051.0461 243.1300 -113275.4589 1246.9857 1.0127 0.0000 35497.6857 -52680.7825 311.0086 -88178.4682 -52493.3704 310.0607 -11925.8547 148.9807 455553.1492 -8.8080 -3.5541 SMD 2088600 -23.0489 -3.14021 -14.3473 0 0 -80.6466 PRESSURE: 2088600 -11554.6 -106.819 -65.5878 -106.819 -12007 51.9761 -73.4207 57.5169 -12769.8 GPRESSURE: 2088600 716.116 -93.292 101.241 -111.476 192.461 103.112 -52.3935 110.981 -600.029 PRESSAVG: 2088600 578.925 -109.512 73.1123 -109.512 446.723 0.479264 62.2605 4.43665 -1061.96 GPRESSAVG: 2088600 585.622 -108.729 79.7532 -108.317 439.641 3.47842 60.5675 -1.54575 -1065.58 ENERGY: 2088600 6418.9627 12244.1398 5083.0701 250.2444 -113433.7159 1353.3024 1.5807 0.0000 35351.4459 -52730.9698 309.7274 -88082.4157 -52543.4349 309.7499 -12110.4840 102.8496 455833.5073 -12.1025 -13.4392 SMD 2088700 -23.2566 -3.29131 -14.017 0 0 -103.663 PRESSURE: 2088700 -11723.6 -60.8588 50.9197 -60.8588 -12006.3 32.9156 47.0018 28.2937 -12872.9 GPRESSURE: 2088700 725.939 -113.977 114.696 -315.217 295.377 57.6638 -134.119 -273.399 -656.734 PRESSAVG: 2088700 656.37 -63.8965 213.809 -63.8965 316.468 123.111 207.017 122.268 -1043.2 GPRESSAVG: 2088700 641.913 -58.9513 212.199 -67.3317 320.933 125.3 212.034 123 -1041.06 ENERGY: 2088700 6416.4265 12332.7789 5064.8905 239.8355 -113371.4721 1196.5084 2.4075 0.0000 35432.5463 -52686.0787 310.4379 -88118.6249 -52494.8015 310.6885 -12200.9148 121.5272 456250.9365 -23.4540 -26.0709 SMD 2088800 -23.3238 -3.45419 -14.0268 0 0 -103.053 PRESSURE: 2088800 -11771.2 380.916 263.985 380.916 -11662.1 170.598 270.018 163.13 -13472.7 GPRESSURE: 2088800 409.754 190.538 130.582 299.416 396.62 111.333 132.841 109.152 -1480.55 PRESSAVG: 2088800 549.463 -9.56191 102.102 -9.56191 421.924 -63.543 105.063 -69.5099 -924.597 GPRESSAVG: 2088800 556.843 -10.7618 92.9977 -7.68777 414.973 -68.2561 101.474 -65.3889 -924.954 ENERGY: 2088800 6439.0880 12240.0368 5052.9339 241.3635 -113029.6548 1082.1743 3.5083 0.0000 35313.3028 -52657.2471 309.3932 -87970.5499 -52476.6039 309.8410 -12302.0009 -224.7248 456427.3783 15.5968 15.6207 SMD 2088900 -23.7376 -3.67868 -14.3763 0 0 -78.8401 PRESSURE: 2088900 -11581.4 481.464 -399.012 481.464 -11631.2 380.17 -399.632 377.397 -13148.1 GPRESSURE: 2088900 858.253 201.113 -119.037 331.678 652.12 467.629 -172.611 137.92 -987.25 PRESSAVG: 2088900 663.479 151.043 14.9017 151.043 461.446 49.5985 19.2313 43.5361 -1132.24 GPRESSAVG: 2088900 670.589 145.474 19.5828 148.87 461.694 44.8152 23.3895 43.5351 -1135.88 ENERGY: 2088900 6479.6479 12269.3625 5079.8036 247.0935 -113235.8699 1162.8084 1.0200 0.0000 35286.7112 -52709.4227 309.1602 -87996.1339 -52528.9755 310.1344 -12120.2254 174.3744 456136.9297 -2.4379 -1.1991 SMD 2089000 -23.6546 -3.578 -14.8428 0 0 -46.4964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2089000 -11850.6 -1.16438 55.5585 -1.16438 -11679.8 171.612 52.7666 178.438 -13458.2 GPRESSURE: 2089000 667.876 -43.4863 46.7964 -4.51158 737.44 -81.0577 184.795 120.055 -1368.87 PRESSAVG: 2089000 646.889 51.9764 89.2505 51.9764 413 125.957 85.9147 129.816 -1170.1 GPRESSAVG: 2089000 642.688 48.849 93.7831 55.8845 418.822 134.254 77.9823 124.197 -1177.53 TIMING: 2089000 CPU: 48610.7, 0.0230232/step Wall: 48610.7, 0.0230232/step, 25.0121 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2089000 6372.0115 12299.9676 5082.5179 257.4426 -113370.2940 1310.2228 0.6135 0.0000 35333.1377 -52714.3803 309.5670 -88047.5181 -52528.7548 309.8676 -12329.5349 12.1504 456801.9246 -36.7366 -38.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2089000 WRITING COORDINATES TO DCD FILE AT STEP 2089000 WRITING COORDINATES TO RESTART FILE AT STEP 2089000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2089000 FINISHED WRITING RESTART VELOCITIES SMD 2089100 -23.4624 -3.46978 -15.0103 0 0 -34.9286 PRESSURE: 2089100 -12326.2 99.3159 69.1467 99.3159 -11940 -72.8051 55.2978 -73.8783 -13539.5 GPRESSURE: 2089100 173.191 159.178 -40.7827 54.9399 62.9482 -32.6134 45.2111 -116.125 -1689.62 PRESSAVG: 2089100 598.827 -16.4159 106.888 -16.4159 465.833 45.0641 97.3037 46.996 -1042.39 GPRESSAVG: 2089100 591.022 -4.66107 105.088 -23.8824 463.088 37.9959 99.1615 53.6067 -1039.57 ENERGY: 2089100 6404.9072 12180.7903 5101.9702 249.4569 -113218.3051 1081.2794 0.8925 0.0000 35500.1783 -52698.8302 311.0305 -88199.0085 -52511.4368 310.0892 -12601.9056 -484.4940 456990.3030 7.4235 4.8460 SMD 2089200 -23.0514 -3.07227 -15.1387 0 0 -26.0732 PRESSURE: 2089200 -11847 -247.017 157.495 -247.017 -12149.3 259.888 148.143 259.278 -13087.5 GPRESSURE: 2089200 449.639 -152.549 210.663 -169.344 35.5982 384.541 33.106 202.666 -1513.48 PRESSAVG: 2089200 673.202 -15.3884 -22.6774 -15.3884 485.293 103.853 -35.1925 102.282 -1118.91 GPRESSAVG: 2089200 675.921 -13.0557 -29.924 -16.5759 479.918 109.442 -38.8275 101.421 -1115.13 ENERGY: 2089200 6405.3270 12214.1795 5084.8763 254.8045 -112994.5431 1018.3902 0.4550 0.0000 35346.0411 -52670.4695 309.6800 -88016.5106 -52486.4903 310.3327 -12361.2687 -342.7478 456596.7672 13.1949 13.5692 SMD 2089300 -22.7991 -2.71981 -14.5394 0 0 -67.7846 PRESSURE: 2089300 -11001.7 78.0423 349.043 78.0423 -11418.9 117.258 346.011 112.104 -12616.3 GPRESSURE: 2089300 1125.19 96.2086 169.01 21.1948 817.168 241.679 221.476 346.619 -574.941 PRESSAVG: 2089300 650.311 -5.95686 131.596 -5.95686 409.432 161.228 127.762 155.58 -1177.46 GPRESSAVG: 2089300 651.186 -23.3909 136.452 2.31412 425.751 161.184 138.551 150.01 -1173.73 ENERGY: 2089300 6432.4986 12160.9191 5068.8906 267.1218 -113412.8652 1437.0765 0.2255 0.0000 35468.7987 -52577.3344 310.7556 -88046.1331 -52390.6361 309.9393 -11678.9930 455.8048 455402.3557 -39.2392 -32.2660 SMD 2089400 -22.455 -2.23447 -14.4808 0 0 -71.9232 PRESSURE: 2089400 -11562.2 83.4054 61.42 83.4054 -11085.4 35.4134 59.8953 33.9786 -12417.8 GPRESSURE: 2089400 834.972 54.1492 133.512 214.429 1111.88 218.741 -50.5626 67.0442 -495.493 PRESSAVG: 2089400 578.439 115.645 178.164 115.645 568.986 125.169 180.657 121.753 -1155.17 GPRESSAVG: 2089400 578.922 125.929 179.679 106.991 566.477 117.353 174.898 126.71 -1155.51 ENERGY: 2089400 6364.6045 12214.5260 5124.7287 245.2371 -113548.0366 1597.7889 0.1495 0.0000 35334.1189 -52666.8830 309.5756 -88001.0019 -52481.5687 310.6838 -11688.4713 483.7871 454500.1420 -2.5806 -3.3719 SMD 2089500 -22.2027 -1.92683 -14.2516 0 0 -87.9206 PRESSURE: 2089500 -11572.7 240.182 447.83 240.182 -12496.7 453.629 452.526 451.927 -12726.8 GPRESSURE: 2089500 724.423 209.754 339.521 175.441 333.381 229.24 339.995 209.7 -792.624 PRESSAVG: 2089500 527.023 91.407 27.701 91.407 485.281 135.059 28.7653 133.851 -1079.69 GPRESSAVG: 2089500 531.864 96.0138 17.6113 99.0161 477.194 129.815 44.5951 125.899 -1079.64 ENERGY: 2089500 6341.4747 12216.5880 5073.3183 252.3111 -113261.1984 1215.9827 0.4149 0.0000 35337.6214 -52823.4873 309.6063 -88161.1087 -52633.0899 309.5902 -12265.3909 88.3934 455859.9876 -22.4628 -23.5275 SMD 2089600 -22.5686 -1.41311 -14.8154 0 0 -48.8136 PRESSURE: 2089600 -12190 60.0998 -25.0676 60.0998 -12206.3 313.823 -30.5657 311.421 -13248.6 GPRESSURE: 2089600 260.927 210.614 -46.3966 186.708 592.865 197.066 -127.325 123.225 -1249.47 PRESSAVG: 2089600 609.902 17.5327 135.053 17.5327 431.147 218.004 134.56 217.092 -1125.46 GPRESSAVG: 2089600 613.655 12.314 147.307 16.3043 442.218 218.912 120.295 217.85 -1138.24 ENERGY: 2089600 6402.7353 12286.1117 5052.4713 233.8458 -113552.8251 1529.5111 0.7907 0.0000 35158.3744 -52888.9848 308.0358 -88047.3592 -52708.5023 309.8797 -12548.3281 -131.8913 455922.9859 -28.1367 -27.4562 SMD 2089700 -22.8614 -1.37316 -15.5379 0 -0 1.31337 PRESSURE: 2089700 -11393.1 -336.807 -364.902 -336.807 -12048 429 -371.774 421.011 -13693.8 GPRESSURE: 2089700 886.744 -228.876 -280.169 -258.057 373.662 261.857 -224.87 259.095 -1463.16 PRESSAVG: 2089700 676.394 -21.5784 71.4362 -21.5784 447.76 137.252 61.9507 132.448 -1099.24 GPRESSAVG: 2089700 664.298 -19.9182 75.1448 -22.7394 438.154 147.206 56.7959 138.599 -1092.55 ENERGY: 2089700 6295.0283 12296.5975 5077.0405 253.7495 -113124.0950 1181.8787 0.4664 0.0000 35132.9683 -52886.3658 307.8132 -88019.3341 -52695.6840 308.9123 -12378.2899 -67.5862 456560.6687 8.3037 3.3004 SMD 2089800 -23.3315 -1.54797 -15.3792 0 0 -9.77973 PRESSURE: 2089800 -11349 -61.1239 -445.504 -61.1239 -11186.5 152.255 -455.789 157.834 -13309.6 GPRESSURE: 2089800 957.22 -0.859292 -186.609 -8.79541 934.288 -59.8782 -360.588 -122.282 -979.064 PRESSAVG: 2089800 659.398 -27.4109 -77.0284 -27.4109 345.181 185.878 -85.6595 188.604 -1041.97 GPRESSAVG: 2089800 664.051 -26.873 -78.13 -30.9192 342.5 188.001 -76.8664 185.471 -1037.55 ENERGY: 2089800 6405.3189 12256.4527 5101.1364 247.0652 -113348.4590 1282.3917 0.5208 0.0000 35167.4573 -52888.1159 308.1154 -88055.5732 -52708.4508 309.3225 -11948.4101 304.1481 455593.4714 -12.4625 -10.3327 SMD 2089900 -23.6777 -1.89063 -14.9856 0 0 -37.2009 PRESSURE: 2089900 -11280.4 -315.613 -239.413 -315.613 -12360.6 271.204 -249.904 275.872 -13806.6 GPRESSURE: 2089900 495.248 -192.703 -44.5543 -304.265 122.669 120.292 -129.312 -29.683 -1416.69 PRESSAVG: 2089900 717.175 -23.3821 -53.9359 -23.3821 423.969 90.7983 -63.6829 96.964 -1107.21 GPRESSAVG: 2089900 715.912 -29.9532 -53.6664 -18.5227 422.966 83.6784 -56.2937 99.371 -1114.88 ENERGY: 2089900 6442.9203 12357.4813 5089.5538 248.8231 -113314.8612 1162.0574 0.8053 0.0000 35162.9980 -52850.2219 308.0763 -88013.2200 -52672.1636 309.0078 -12482.5287 -266.2576 455555.9364 11.3106 8.0001 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2090000 -23.739 -2.11473 -14.7504 0 0 -53.6125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2090000 -10809.6 -157.221 -113.457 -157.221 -11327.6 -308.599 -131.426 -298.291 -12439.4 GPRESSURE: 2090000 1175.31 -141.93 -131.402 -62.5525 940.516 -156.126 -36.8783 -174.326 -353.677 PRESSAVG: 2090000 722.182 -167.213 -91.8887 -167.213 400.767 60.2344 -105.725 67.9455 -1126.53 GPRESSAVG: 2090000 719.043 -170.153 -95.227 -154.162 412.054 69.9579 -106.248 69.3909 -1126.5 TIMING: 2090000 CPU: 48633.8, 0.0230703/step Wall: 48633.8, 0.0230703/step, 25.0569 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090000 6355.5496 12253.3877 5121.6110 261.1826 -113400.6907 1332.2044 1.1151 0.0000 35157.7270 -52917.9134 308.0301 -88075.6403 -52742.9980 308.7245 -11525.5473 587.3814 454878.2723 -1.1947 1.5330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2090000 WRITING COORDINATES TO DCD FILE AT STEP 2090000 WRITING COORDINATES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART VELOCITIES SMD 2090100 -23.3157 -2.27403 -14.4469 0 0 -74.7635 PRESSURE: 2090100 -11318.3 -195.306 -7.93643 -195.306 -11842.9 155.208 -37.8628 160.259 -13338.5 GPRESSURE: 2090100 717.281 -120.918 21.0364 -154.178 366.202 0.419253 70.9915 -62.9334 -1384.06 PRESSAVG: 2090100 752.241 -86.5652 5.63762 -86.5652 501.843 4.4201 -17.8164 12.4938 -1246.79 GPRESSAVG: 2090100 757.464 -84.7435 5.05254 -95.4603 495.032 7.493 -24.4486 6.97638 -1245.93 ENERGY: 2090100 6341.2527 12259.8610 5130.5025 246.1307 -113387.4823 1256.0290 2.1929 0.0000 35176.6268 -52974.8867 308.1957 -88151.5135 -52794.1527 308.9072 -12166.5827 -100.1931 455140.3128 2.4306 2.1883 SMD 2090200 -22.689 -2.26443 -14.5449 0 0 -68.0288 PRESSURE: 2090200 -11352.3 -62.6333 -377.686 -62.6333 -12469.9 -89.3629 -407.097 -87.6398 -13281.9 GPRESSURE: 2090200 881.219 23.6745 -286.404 8.20415 184.974 -51.8345 -218.696 -128.158 -1171.88 PRESSAVG: 2090200 672.934 1.72919 20.0778 1.72919 458.009 -15.538 -9.4824 -12.8756 -1180.14 GPRESSAVG: 2090200 677.228 -2.391 21.0196 2.16086 464.019 -27.922 1.93739 -11.8215 -1178.3 ENERGY: 2090200 6393.4779 12289.0532 5095.2994 257.3375 -113107.9996 922.9460 2.4171 0.0000 35109.0401 -53038.4284 307.6036 -88147.4685 -52856.9573 309.3238 -12368.0120 -35.2306 455851.5099 -16.3982 -12.3526 SMD 2090300 -22.3435 -1.91791 -14.4556 0 0 -74.3022 PRESSURE: 2090300 -12212.5 36.8981 22.7813 36.8981 -12249.6 -264.635 -2.76459 -262.155 -13506.2 GPRESSURE: 2090300 189.357 81.8749 164.153 177.231 426.768 -187.929 145.205 18.0434 -1458.53 PRESSAVG: 2090300 757.562 72.8383 53.3795 72.8383 555.684 35.6995 25.7948 38.3469 -1203.79 GPRESSAVG: 2090300 752.382 77.1169 50.3065 68.1141 546.694 35.3935 11.8764 45.1238 -1203 ENERGY: 2090300 6375.4212 12200.0511 5085.5943 258.9151 -113232.7581 1118.2597 1.9130 0.0000 35168.0536 -53024.5499 308.1206 -88192.6035 -52833.0530 308.8506 -12656.1096 -280.8026 456292.6985 36.4866 32.0250 SMD 2090400 -22.8835 -1.69451 -14.4534 0 0 -74.5199 PRESSURE: 2090400 -11437.9 -411.531 -105.6 -411.531 -11809.4 164.14 -121.046 172.233 -13244.8 GPRESSURE: 2090400 804.07 -308.345 23.5019 -301.716 383.013 209.672 18.0843 299.605 -1177.2 PRESSAVG: 2090400 717.735 -177.678 72.2034 -177.678 372.672 -46.2667 53.373 -40.162 -1115.63 GPRESSAVG: 2090400 702.325 -171.295 71.1175 -179.254 372.764 -41.0698 49.3244 -39.8393 -1109.83 ENERGY: 2090400 6363.1295 12320.8895 5091.4857 262.8520 -113375.3118 1139.6285 1.3074 0.0000 35166.7737 -53029.2456 308.1094 -88196.0193 -52846.6701 308.0738 -12164.0221 3.2940 455651.5731 -8.4064 -11.5821 SMD 2090500 -23.2831 -1.40332 -14.6916 0 0 -58.0449 PRESSURE: 2090500 -11190.5 -390.632 -183.036 -390.632 -11729.7 -27.1054 -194.453 -36.2003 -13228.5 GPRESSURE: 2090500 1078.95 -88.8795 -65.3838 -246.328 404.482 -76.9544 25.5258 -82.8847 -1208.57 PRESSAVG: 2090500 756.358 -174.653 -121.978 -174.653 382.275 -61.2876 -135.44 -60.4284 -1156.35 GPRESSAVG: 2090500 766.214 -176.086 -119.938 -171.857 383.106 -61.8127 -126.134 -60.1843 -1154.47 ENERGY: 2090500 6435.8051 12108.5986 5092.5706 264.4328 -113555.5294 1285.7269 1.0506 0.0000 35425.5891 -52941.7558 310.3770 -88367.3449 -52757.2513 309.4630 -12049.5511 91.6196 455614.1281 -5.9048 -1.7164 SMD 2090600 -23.3917 -1.43826 -15.0021 0 0 -36.5407 PRESSURE: 2090600 -11130.7 -397.644 359.462 -397.644 -11924.9 -214.442 343.536 -226.311 -13037.9 GPRESSURE: 2090600 873.886 -351.99 254.819 -86.2226 241.76 -86.4288 222.37 -77.6326 -924.861 PRESSAVG: 2090600 828.496 -140.611 17.9164 -140.611 322.568 -64.2754 3.89049 -74.5709 -1179.14 GPRESSAVG: 2090600 824.588 -146.442 5.60569 -137.946 327.653 -65.5844 -4.38705 -68.5946 -1185.89 ENERGY: 2090600 6346.2936 12270.3231 5066.6325 242.0987 -113401.4699 1313.1173 1.3310 0.0000 35295.1641 -52866.5097 309.2343 -88161.6738 -52690.1798 310.1350 -12031.1518 63.5949 455875.4009 -9.3584 -11.2169 SMD 2090700 -22.6735 -1.66082 -14.7062 0 0 -57.1701 PRESSURE: 2090700 -11622.6 -281.622 -279.127 -281.622 -12173.6 -109.768 -288.608 -112.779 -13660.7 GPRESSURE: 2090700 505.151 -219.462 23.8923 3.26534 192.412 -25.7879 62.5818 -128.756 -1063.47 PRESSAVG: 2090700 868.721 -162.862 -19.2578 -162.862 367.954 -113.913 -31.9491 -120.271 -1141.63 GPRESSAVG: 2090700 872.938 -164.604 -5.05958 -168.48 368.156 -112.287 -34.391 -128.057 -1140.42 ENERGY: 2090700 6493.4462 12195.3001 5138.6502 249.1400 -113519.7608 1316.4424 0.6147 0.0000 35172.9386 -52953.2288 308.1634 -88126.1673 -52770.2287 309.1336 -12485.6273 -121.9682 455322.3777 31.6809 33.5571 SMD 2090800 -22.9223 -2.01156 -15.2533 0 0 -19.2256 PRESSURE: 2090800 -10718.1 -175.062 83.1658 -175.062 -11510.4 -264.708 69.5357 -268.165 -13340.5 GPRESSURE: 2090800 1397.95 33.2899 -22.1396 -117.64 966.669 -9.19827 -13.6944 -151.678 -1054.73 PRESSAVG: 2090800 782.445 -116.942 9.00768 -116.942 405.672 30.9205 -1.57738 25.4981 -1228.95 GPRESSAVG: 2090800 785.305 -118.012 5.80379 -118.62 402.852 35.1066 -7.3124 21.522 -1232.26 ENERGY: 2090800 6333.8276 12239.4488 5109.8899 260.3310 -113677.4004 1516.2134 0.4372 0.0000 35190.7357 -53026.5168 308.3193 -88217.2525 -52835.9521 309.3619 -11856.3322 436.6309 454568.9238 -13.6094 -14.7017 SMD 2090900 -22.6806 -2.79281 -15.2859 0 0 -17.0308 PRESSURE: 2090900 -11476.6 86.8968 107.774 86.8968 -11907.9 -122.73 100.129 -123.175 -13295.3 GPRESSURE: 2090900 638.205 143.413 168.991 29.8671 450.253 -95.5687 -68.749 0.0626146 -1361.83 PRESSAVG: 2090900 730.106 -98.2737 45.7297 -98.2737 518.678 23.9443 33.2679 23.0766 -1209.38 GPRESSAVG: 2090900 728.537 -91.6151 37.2554 -92.7761 519.801 14.3416 39.9496 29.1035 -1208.3 ENERGY: 2090900 6363.0954 12204.0204 5103.6109 242.9742 -113398.8199 1069.1032 1.5465 0.0000 35329.6065 -53084.8628 309.5360 -88414.4693 -52895.7722 309.2081 -12226.5947 -91.1233 455658.2364 13.1363 13.3475 SMD 2091000 -22.7772 -2.75338 -15.2803 0 0 -17.4873 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2091000 -11344.4 155.505 -352.581 155.505 -12050.3 273.489 -370.926 274.913 -13781.3 GPRESSURE: 2091000 801.828 77.8374 -247.077 46.6538 265.873 210.666 -217.613 245.993 -1619.64 PRESSAVG: 2091000 764.843 -89.181 25.286 -89.181 389.493 69.9526 12.5446 70.1249 -1193.96 GPRESSAVG: 2091000 762.699 -91.1412 28.7573 -96.5377 395.346 73.7548 11.3962 55.3594 -1193.9 TIMING: 2091000 CPU: 48656.9, 0.023163/step Wall: 48656.9, 0.023163/step, 25.1511 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2091000 6444.5644 12205.1350 5151.9134 252.7276 -113460.2042 1336.7852 1.3590 0.0000 35006.3093 -53061.4102 306.7035 -88067.7195 -52869.8268 309.2136 -12391.9832 -183.9793 455471.6928 -13.2062 -11.9521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2091000 WRITING COORDINATES TO DCD FILE AT STEP 2091000 WRITING COORDINATES TO RESTART FILE AT STEP 2091000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2091000 FINISHED WRITING RESTART VELOCITIES SMD 2091100 -23.0169 -2.91018 -15.182 0 0 -24.3875 PRESSURE: 2091100 -11434.4 -338.678 -250.163 -338.678 -11834.7 59.3948 -265.568 56.9037 -13456.7 GPRESSURE: 2091100 662.202 -28.355 -92.8319 -21.2212 434.598 222.419 -96.8576 227.905 -1083.35 PRESSAVG: 2091100 754.712 -49.9129 -53.4125 -49.9129 412.492 88.6071 -67.553 87.7622 -1160.77 GPRESSAVG: 2091100 759.768 -40.0276 -42.1861 -53.0004 402.001 78.3032 -60.6846 111.81 -1155.56 ENERGY: 2091100 6414.2060 12222.6699 5125.8065 257.0974 -113589.9921 1300.2200 1.5995 0.0000 35137.5469 -53130.8458 307.8533 -88268.3926 -52944.2587 308.0745 -12241.9472 4.4828 455349.9505 2.1447 2.0699 SMD 2091200 -23.2884 -2.97824 -15.4766 0 0 -3.99112 PRESSURE: 2091200 -11401.3 212.287 -98.9982 212.287 -11893.8 93.1435 -103.523 92.2833 -13496.1 GPRESSURE: 2091200 969.687 154.552 -12.149 238.012 135.965 -55.3129 -154.818 57.6972 -1332.57 PRESSAVG: 2091200 794.004 -58.3902 39.9177 -58.3902 351.446 65.9404 27.2055 65.7204 -1155.43 GPRESSAVG: 2091200 789.88 -55.9606 34.3031 -47.1118 341.367 74.932 21.6408 44.9979 -1156.08 ENERGY: 2091200 6411.9108 12257.5406 5111.2809 255.3903 -113296.3528 1203.0265 1.0685 0.0000 35126.6877 -52929.4475 307.7582 -88056.1352 -52750.9808 308.8530 -12263.7178 -75.6409 455973.6131 -3.3252 -8.2776 SMD 2091300 -23.3958 -2.52803 -15.3484 0 0 -12.9635 PRESSURE: 2091300 -11200.2 -220.934 -13.866 -220.934 -11741.9 -68.14 -25.4534 -57.817 -13099.6 GPRESSURE: 2091300 966.232 -177.004 116.16 -128.421 426.909 -35.614 69.2169 -92.7618 -1050.18 PRESSAVG: 2091300 782.856 11.951 146.494 11.951 256.071 117.144 133.953 121.993 -1128.87 GPRESSAVG: 2091300 788.349 8.1744 135.523 7.37187 264.603 113.967 137.777 127.01 -1132.35 ENERGY: 2091300 6410.1680 12353.1551 5077.8260 247.9563 -113243.1488 1164.7372 1.1786 0.0000 35159.8326 -52828.2949 308.0486 -87988.1275 -52643.7818 309.4652 -12013.9019 114.3205 455511.7771 -29.9824 -26.4662 SMD 2091400 -23.6664 -2.25047 -15.3211 0 0 -14.9286 PRESSURE: 2091400 -10930.2 94.678 -17.6931 94.678 -11629.3 280.054 -37.347 288.433 -13456.3 GPRESSURE: 2091400 1037.35 300.482 34.8048 22.1607 382.389 -18.6771 97.3751 204.336 -1486.71 PRESSAVG: 2091400 884.889 -20.8676 133.198 -20.8676 281.487 97.4049 117.747 106.94 -1130.88 GPRESSAVG: 2091400 883.218 -33.3598 142.182 -28.5608 287.839 91.8469 113.445 109.669 -1130.04 ENERGY: 2091400 6452.2879 12248.2060 5092.7983 230.5340 -113247.0264 1119.7996 1.8902 0.0000 35190.8670 -52910.6435 308.3205 -88101.5104 -52730.8736 309.1515 -12005.2744 -22.3229 456093.7234 11.8309 13.6732 SMD 2091500 -23.414 -2.06594 -15.0413 0 0 -34.4432 PRESSURE: 2091500 -11781.3 -262.682 -199.27 -262.682 -12276.9 200.039 -217.772 203.718 -13387.8 GPRESSURE: 2091500 644.419 -15.9705 -208.144 -74.6906 52.1233 -35.7217 -69.7386 199.646 -1247.54 PRESSAVG: 2091500 1001.21 -8.21041 35.7166 -8.21041 291.892 145.728 15.3293 149.355 -1326.47 GPRESSAVG: 2091500 995.343 3.83676 31.2425 -2.30433 294.902 141.069 19.7306 145.756 -1321.75 ENERGY: 2091500 6573.8637 12305.1310 5031.9472 239.7806 -113399.2325 1271.1471 1.4024 0.0000 35070.0845 -52905.8760 307.2623 -87975.9605 -52718.2695 309.6892 -12481.9839 -183.6665 455664.4175 -11.1202 -10.5017 SMD 2091600 -23.0125 -1.99018 -15.051 0 0 -33.8354 PRESSURE: 2091600 -10956.1 -149.574 -108.5 -149.574 -11607.2 305.427 -136.374 306.399 -13098.9 GPRESSURE: 2091600 1516.97 -34.2091 70.3273 -57.2345 721.874 35.8997 73.178 -18.914 -908.123 PRESSAVG: 2091600 862.553 -99.2112 66.152 -99.2112 339.887 90.5607 42.5295 94.2038 -1138.96 GPRESSAVG: 2091600 865.817 -98.4568 72.5518 -95.5494 341.641 100.197 54.4363 98.0072 -1142.23 ENERGY: 2091600 6332.0911 12182.0969 5093.6492 233.9249 -113435.3451 1340.1920 2.3006 0.0000 35269.4836 -52981.6068 309.0093 -88251.0904 -52793.1555 309.0953 -11887.3883 443.5725 455035.8048 21.1593 21.7423 SMD 2091700 -22.6645 -2.26823 -15.2405 0 0 -20.7422 PRESSURE: 2091700 -11508.2 31.4339 133.781 31.4339 -12655.6 303.395 101.826 300.164 -14308.5 GPRESSURE: 2091700 563.713 33.6646 183.534 -79.0752 -227.451 137.671 -0.335037 130.051 -2081.05 PRESSAVG: 2091700 760.105 96.6939 83.4324 96.6939 338.076 180.371 53.6969 180.816 -1199.3 GPRESSAVG: 2091700 751.9 89.9918 75.6298 95.328 336.681 183.545 44.6646 168.953 -1197.53 ENERGY: 2091700 6590.9184 12147.7981 5020.7024 248.9460 -113396.4176 1169.2317 2.0889 0.0000 35269.6947 -52947.0374 309.0111 -88216.7321 -52761.7447 310.0358 -12824.0847 -581.5959 456287.6514 -33.7073 -36.3150 SMD 2091800 -22.7564 -2.55222 -15.4803 0 0 -4.14717 PRESSURE: 2091800 -11260.1 276.15 127.929 276.15 -11730.5 320.287 104.588 319.466 -13337.6 GPRESSURE: 2091800 1079.28 302.018 313.398 106.111 755.411 136.625 327.954 162.135 -803.696 PRESSAVG: 2091800 749.246 14.0317 161.396 14.0317 448.651 161.948 131.994 161.266 -1143.05 GPRESSAVG: 2091800 754.874 11.1247 165.398 10.4862 440.816 159.613 126.024 164.901 -1141.56 ENERGY: 2091800 6434.8261 12242.9733 5074.0058 246.6506 -113633.6788 1444.9111 1.8449 0.0000 35178.5515 -53009.9155 308.2126 -88188.4671 -52821.4946 309.3623 -12109.4012 343.6636 454636.4925 18.2811 18.0445 SMD 2091900 -22.5953 -2.76467 -15.6061 0 -0 4.52142 PRESSURE: 2091900 -11580.2 -103.09 193.136 -103.09 -11628.8 79.2606 181.399 75.6449 -13112.3 GPRESSURE: 2091900 662.598 -66.4735 198.915 5.56917 845.472 -35.2269 285.558 85.3824 -979.027 PRESSAVG: 2091900 819.057 161.284 154.781 161.284 382.554 84.3464 137.259 79.9006 -1229.07 GPRESSAVG: 2091900 820.691 166.384 158.519 158.538 380.742 84.5663 140.875 78.4155 -1235.01 ENERGY: 2091900 6450.0204 12291.2150 5011.6788 239.0761 -113405.4557 1092.4031 1.0239 0.0000 35268.2275 -53051.8110 308.9983 -88320.0385 -52858.4280 309.4568 -12107.1329 176.3478 455388.9406 -9.1516 -11.1930 SMD 2092000 -22.9597 -2.86733 -15.6043 0 -0 4.32558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2092000 -10814 -289.238 -179.943 -289.238 -11384.2 -113.419 -195.309 -116.504 -12876.9 GPRESSURE: 2092000 1227.62 -162.02 -189.699 47.5241 647.109 -64.6005 -87.4262 -98.5745 -721.244 PRESSAVG: 2092000 732.741 -38.1055 75.244 -38.1055 436.22 116.442 61.7183 112.376 -1267.02 GPRESSAVG: 2092000 737.125 -34.6021 66.0114 -32.334 433.531 117.692 62.1008 117.983 -1267.77 TIMING: 2092000 CPU: 48680, 0.0230751/step Wall: 48680, 0.0230751/step, 25.0493 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2092000 6506.0016 12100.1813 5040.2588 252.5308 -113411.4794 1314.9794 1.7238 0.0000 35110.0956 -53085.7080 307.6128 -88195.8036 -52905.8269 308.7664 -11691.7041 384.4966 455461.0401 -32.6878 -32.3702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2092000 WRITING COORDINATES TO DCD FILE AT STEP 2092000 WRITING COORDINATES TO RESTART FILE AT STEP 2092000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2092000 FINISHED WRITING RESTART VELOCITIES SMD 2092100 -23.1657 -2.8265 -15.7797 0 -0 16.445 PRESSURE: 2092100 -12052 -45.5752 746.98 -45.5752 -12357.5 263.347 734.727 255.668 -14198.7 GPRESSURE: 2092100 120.48 -71.0331 497.354 -88.96 -67.3225 79.6306 604.161 -158.762 -1729.47 PRESSAVG: 2092100 738.18 61.8329 118.211 61.8329 326.761 19.0713 103.705 14.9789 -936.491 GPRESSAVG: 2092100 740.847 51.7087 125.489 63.774 330.307 15.2566 98.6999 25.2097 -928.221 ENERGY: 2092100 6461.7201 12333.5843 5079.6547 262.6782 -113319.2108 1012.7815 0.6348 0.0000 35035.1344 -53133.0227 306.9561 -88168.1572 -52946.1013 308.6382 -12869.3854 -558.7707 455736.2386 42.8169 47.6446 SMD 2092200 -23.5243 -2.77178 -15.552 0 -0 0.554179 PRESSURE: 2092200 -11341.9 60.9566 221.964 60.9566 -12180.9 371.327 209.713 360.204 -13058.9 GPRESSURE: 2092200 988.14 -99.3563 213.006 53.0364 465.551 161.286 270.899 14.0173 -826.535 PRESSAVG: 2092200 773.8 -8.71362 196.596 -8.71362 351.18 18.1859 181.607 11.0657 -1136.16 GPRESSAVG: 2092200 763.743 -0.932049 193.019 -6.37441 363.474 13.0304 187.851 4.43241 -1144.09 ENERGY: 2092200 6366.8879 12042.7803 5053.5058 245.4338 -113698.9264 1410.6372 1.0364 0.0000 35355.8702 -53222.7747 309.7661 -88578.6449 -53029.9835 308.8556 -12193.8860 209.0519 453180.1786 -3.7255 -5.6228 LDB: ============= START OF LOAD BALANCING ============== 48729 LDB: ============== END OF LOAD BALANCING =============== 48729 SMD 2092300 -23.7742 -2.63021 -15.6677 0 -0 8.52711 PRESSURE: 2092300 -11762 9.27997 340.311 9.27997 -12092.9 345.761 334.273 327.989 -13324.1 GPRESSURE: 2092300 616.607 -205.916 216.948 -21.369 302.842 80.9593 168.769 296.111 -1146.45 PRESSAVG: 2092300 867.734 -101.292 63.3762 -101.292 416.746 114.036 52.6846 100.755 -1157.32 GPRESSAVG: 2092300 878.379 -103.971 66.2852 -108.978 403.679 118.191 52.0554 96.2237 -1166.34 ENERGY: 2092300 6453.4913 12254.9014 4983.0679 258.2922 -113468.2389 1196.7002 1.5280 0.0000 35080.3379 -53239.9200 307.3521 -88320.2579 -53057.9497 309.1000 -12392.9830 -75.6661 453385.2622 42.3865 38.5740 LDB: ============= START OF LOAD BALANCING ============== 48731.3 LDB: TIME 48731.4 LOAD: AVG 1.54884 MAX 1.601 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2651 LDB: TIME 48731.4 LOAD: AVG 1.54884 MAX 1.601 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2651 LDB: ============== END OF LOAD BALANCING =============== 48731.4 SMD 2092400 -23.6687 -2.53119 -15.8107 0 -0 18.3878 PRESSURE: 2092400 -12050.8 -320.201 167.536 -320.201 -11896 227.061 169.2 209.776 -13202.7 GPRESSURE: 2092400 387.019 -376.943 187.51 -292.8 357.921 115.921 314.63 225.727 -1034.12 PRESSAVG: 2092400 677.544 -172.435 124.419 -172.435 453.44 239.024 122.72 218.994 -1171.36 GPRESSAVG: 2092400 671.812 -170.027 127.145 -161.802 452.381 242.88 109.991 216.489 -1162.92 ENERGY: 2092400 6425.7350 12157.1010 5037.2664 240.1679 -113407.7143 1096.9014 1.3947 0.0000 35221.4856 -53227.6625 308.5888 -88449.1481 -53042.8780 309.0374 -12383.1480 -96.3937 453530.2249 -13.4584 -12.9091 SMD 2092500 -23.5884 -2.27567 -16.2244 0 -0 47.0673 PRESSURE: 2092500 -11907 53.9902 80.919 53.9902 -11985.6 511.748 78.3764 505.699 -12736.9 GPRESSURE: 2092500 399.923 130.992 118.041 -9.43927 88.1365 180.087 221.978 339.963 -1084.78 PRESSAVG: 2092500 586.107 -75.5894 75.5837 -75.5894 354.129 56.1101 76.3958 47.0769 -926.711 GPRESSAVG: 2092500 587.989 -70.6701 67.2892 -84.686 357.099 56.3398 95.0293 52.5302 -930.991 ENERGY: 2092500 6373.3602 12235.6914 4987.1397 246.9482 -113631.9467 1181.7733 1.1687 0.0000 35414.1261 -53191.7390 310.2765 -88605.8651 -53000.6365 309.4607 -12209.8353 -198.9052 455083.1675 4.5085 4.6992 SMD 2092600 -23.2048 -2.37685 -16.1176 0 -0 39.5728 PRESSURE: 2092600 -11196.9 -57.7605 596.045 -57.7605 -11952.1 115.428 585.064 110.608 -12586.6 GPRESSURE: 2092600 692.061 105.831 487.96 2.85646 -90.1346 19.6783 436.689 61.4165 -915.996 PRESSAVG: 2092600 667.528 -95.0927 140.73 -95.0927 249.033 182.396 134.525 176.327 -877.281 GPRESSAVG: 2092600 668.351 -91.0492 152.579 -88.303 242.799 169.248 120.324 175.74 -869.106 ENERGY: 2092600 6402.0815 12135.0777 4998.8825 269.2689 -113332.4945 1142.0990 1.0976 0.0000 35097.8913 -53286.0959 307.5059 -88383.9873 -53104.6009 308.9480 -11911.8705 -104.6898 455443.3492 13.0934 14.0148 SMD 2092700 -22.848 -2.54436 -15.5034 0 0 -3.17034 PRESSURE: 2092700 -11261.7 -669.703 74.4803 -669.703 -11645.7 -43.7137 66.2094 -54.5498 -13719.6 GPRESSURE: 2092700 820.319 -292.936 77.6787 -470.845 465.205 102.885 51.1639 -64.2205 -1302.84 PRESSAVG: 2092700 678.319 -71.9546 169.522 -71.9546 317.932 168.507 162.489 159.145 -1031.56 GPRESSAVG: 2092700 677.008 -93.6518 152.499 -82.3524 325.811 181.958 171.937 158.628 -1023.97 ENERGY: 2092700 6504.9812 12063.4379 4993.7990 240.9608 -113501.1821 1275.5040 1.3054 0.0000 35182.7461 -53238.4477 308.2493 -88421.1938 -53048.4940 307.6475 -12209.0072 -5.7734 455142.5540 -11.7699 -7.0516 SMD 2092800 -22.5648 -2.57189 -15.1742 0 0 -26.1081 PRESSURE: 2092800 -11744.3 -473.583 82.084 -473.583 -11871 -298.448 85.8896 -313.616 -12746.7 GPRESSURE: 2092800 220.539 -361.594 1.64293 -149.022 467.57 -174.302 150.151 -116.53 -929.154 PRESSAVG: 2092800 610.961 -207.052 43.8658 -207.052 411.237 25.0641 39.0114 13.1377 -1034.82 GPRESSAVG: 2092800 619.622 -187.626 41.1997 -202.684 415.589 23.3651 34.7024 18.917 -1042.25 ENERGY: 2092800 6435.7957 12089.1334 5072.3578 268.2825 -113435.3350 1194.9770 1.3580 0.0000 35146.3128 -53227.1179 307.9301 -88373.4307 -53042.4427 307.8769 -12120.6760 -80.3483 456464.1232 -4.2062 -2.3480 SMD 2092900 -23.0441 -2.40251 -15.285 0 0 -18.4823 PRESSURE: 2092900 -11052.4 -257.752 -41.6921 -257.752 -12119 -129.307 -38.2011 -146.04 -13172.4 GPRESSURE: 2092900 1034.88 4.66913 -81.0518 -239.882 601.554 -96.2572 104.698 120.378 -960.144 PRESSAVG: 2092900 689.089 -48.3422 235.134 -48.3422 325.988 16.745 241.268 -0.716242 -1093.35 GPRESSAVG: 2092900 681.365 -52.6348 245.935 -42.3887 334.35 15.9367 244.522 -1.64235 -1097.2 ENERGY: 2092900 6380.0413 12177.2925 5004.7820 253.7710 -113842.3742 1424.7334 1.3491 0.0000 35314.7555 -53285.6494 309.4059 -88600.4049 -53099.6042 308.0197 -12114.5716 225.4297 455553.9424 -26.0907 -27.1620 SMD 2093000 -23.5272 -2.02844 -15.1169 0 0 -30.2304 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2093000 -11689.5 31.2426 366.686 31.2426 -12132.8 104.704 371.241 90.563 -13468.4 GPRESSURE: 2093000 530.769 75.4585 176.056 -66.4896 315.458 159.938 224.368 80.4473 -1375.19 PRESSAVG: 2093000 744.837 -52.333 165.358 -52.333 465.292 57.2903 170.674 44.4812 -1124.44 GPRESSAVG: 2093000 749.827 -51.7304 169.573 -61.5488 452.168 56.7576 177.34 43.1461 -1116.23 TIMING: 2093000 CPU: 48703.1, 0.023156/step Wall: 48703.1, 0.023156/step, 25.1307 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2093000 6415.2942 12130.7019 5013.3714 239.6684 -113796.0740 1575.8036 0.8415 0.0000 35159.1745 -53261.2185 308.0428 -88420.3930 -53073.3431 308.5261 -12430.2422 -176.3203 456218.2461 28.5635 28.5879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2093000 WRITING COORDINATES TO DCD FILE AT STEP 2093000 WRITING COORDINATES TO RESTART FILE AT STEP 2093000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2093000 FINISHED WRITING RESTART VELOCITIES SMD 2093100 -23.9073 -1.82568 -15.2724 0 0 -19.4928 PRESSURE: 2093100 -11078.9 -67.6056 186.072 -67.6056 -12076.3 -227.086 206.781 -245.245 -13345.8 GPRESSURE: 2093100 1065.87 104.665 90.1318 47.384 535.606 1.81795 187.667 -112.472 -1225.01 PRESSAVG: 2093100 778.215 18.2822 164.624 18.2822 468.916 -73.9819 176.86 -91.2795 -1191.85 GPRESSAVG: 2093100 773.707 16.637 157.311 18.4082 468.643 -74.1126 168.966 -87.2568 -1201.95 ENERGY: 2093100 6369.9986 12180.3962 5010.0819 244.3052 -113229.7498 1415.6855 1.7492 0.0000 34804.4698 -53203.0635 304.9351 -88007.5333 -53012.4940 307.4679 -12167.0149 125.4886 457933.1090 18.4277 13.4655 SMD 2093200 -23.4707 -1.94722 -15.2423 0 0 -21.6547 PRESSURE: 2093200 -11236.8 -224.329 -265.71 -224.329 -10953.9 -239.401 -254.487 -245.507 -13228.4 GPRESSURE: 2093200 882.638 -129.506 -57.6781 -98.0347 963.766 -126.418 -28.3917 -160.804 -931.316 PRESSAVG: 2093200 719.861 -114.815 73.169 -114.815 467.471 30.7653 84.8284 22.0416 -1246.03 GPRESSAVG: 2093200 717.017 -108.02 82.5442 -101.617 461.468 33.4325 89.4604 13.9671 -1242.55 ENERGY: 2093200 6419.1829 12248.2234 5033.1218 249.0682 -113635.9925 1464.1372 0.9676 0.0000 35076.4943 -53144.7969 307.3184 -88221.2912 -52962.4375 307.9598 -11806.3597 305.0297 455348.7674 -19.5667 -21.3548 SMD 2093300 -23.8325 -2.0209 -15.4464 0 0 -7.54508 PRESSURE: 2093300 -11355.3 -395.502 281.872 -395.502 -11771.7 -402.54 283.037 -402.113 -13783.2 GPRESSURE: 2093300 356.322 -355.188 123.048 -275.692 84.6868 -274.706 214.305 -400.146 -1673.17 PRESSAVG: 2093300 862.596 -67.1301 33.5805 -67.1301 544.391 -85.2832 39.1836 -91.9921 -1285.81 GPRESSAVG: 2093300 862.372 -65.6903 26.157 -76.3202 549.415 -91.4312 39.6782 -91.75 -1283.56 ENERGY: 2093300 6481.4249 12123.0999 4995.0988 251.6417 -113282.9582 1180.6780 1.4347 0.0000 35115.5662 -53134.0140 307.6608 -88249.5802 -52950.2812 309.3051 -12303.4058 -410.7195 455261.8754 40.3931 42.7410 SMD 2093400 -23.9686 -2.07657 -15.217 0 0 -23.555 PRESSURE: 2093400 -11002.3 -39.4482 -4.46615 -39.4482 -12100 -208.913 -12.0476 -215.72 -13743.4 GPRESSURE: 2093400 989.281 111.492 -24.9624 42.455 520.243 3.8607 -25.6351 -36.66 -1522.35 PRESSAVG: 2093400 708.622 -63.7201 190.231 -63.7201 579.705 31.8597 188.55 28.2788 -1349.47 GPRESSAVG: 2093400 709.876 -69.4122 190.967 -54.934 588.395 37.9564 185.212 34.4291 -1346.75 ENERGY: 2093400 6420.0513 12198.5244 5038.7093 241.2376 -113604.9471 1368.0637 1.1090 0.0000 35159.6317 -53177.6201 308.0468 -88337.2519 -52989.9375 309.2125 -12281.8744 -4.2758 455864.1582 -20.3804 -16.1583 SMD 2093500 -23.9813 -2.57993 -15.2377 0 0 -22.1846 PRESSURE: 2093500 -11447.5 235.56 -54.1613 235.56 -11784.8 -364.247 -50.0461 -367.745 -13674.1 GPRESSURE: 2093500 644.244 205.186 91.5538 124.577 744.603 -168.005 -14.3763 -143.706 -1200.42 PRESSAVG: 2093500 831.138 -7.091 195.142 -7.091 535.7 14.9422 197.583 8.50037 -1357.91 GPRESSAVG: 2093500 832.61 -0.986057 195.685 -1.6248 532.441 19.8423 201.601 8.79621 -1359.52 ENERGY: 2093500 6418.5052 12265.7535 4998.5208 261.4210 -113522.5074 1382.3306 0.4784 0.0000 35060.0760 -53135.4220 307.1746 -88195.4980 -52947.0554 308.9136 -12302.1113 62.8100 455002.6606 2.9759 1.8431 SMD 2093600 -23.7515 -2.73135 -15.3089 0 0 -17.3086 PRESSURE: 2093600 -11638.9 186.084 -236.067 186.084 -11473.7 -105.774 -230.519 -105.208 -13509.2 GPRESSURE: 2093600 550.721 192.741 64.7817 143.366 652.524 -111.029 61.127 -124.31 -1439.33 PRESSAVG: 2093600 746.924 15.3183 135.973 15.3183 555.719 -50.4829 141.947 -50.3538 -1352.36 GPRESSAVG: 2093600 751.431 11.7166 141.067 4.75841 549.201 -58.1393 142.105 -48.221 -1352.64 ENERGY: 2093600 6374.1531 12383.0952 5024.0364 250.8066 -113541.7154 1379.5352 0.4409 0.0000 35017.8830 -53111.7652 306.8049 -88129.6482 -52922.6075 308.4894 -12207.2949 -78.6954 455550.2160 -16.5707 -17.3348 SMD 2093700 -23.6207 -2.83751 -15.7451 0 -0 12.9332 PRESSURE: 2093700 -11584.6 -56.2172 61.5705 -56.2172 -11248.8 121.525 68.1637 117.371 -13388.4 GPRESSURE: 2093700 829.855 315.437 323.537 49.3408 782.034 19.6975 246.774 166.193 -1403.26 PRESSAVG: 2093700 684.004 68.0195 131.706 68.0195 510.331 21.0533 137.253 20.7192 -1167.65 GPRESSAVG: 2093700 692.085 60.2844 129.938 69.1882 510.488 23.895 133.657 11.3096 -1172.66 ENERGY: 2093700 6344.8335 12124.7228 5047.6654 261.0999 -113551.1767 1442.7314 0.4009 0.0000 35163.9642 -53165.7587 308.0848 -88329.7229 -52978.4491 308.4779 -12073.9327 69.5419 456282.5425 8.8963 9.9707 SMD 2093800 -23.4894 -3.31409 -15.8801 0 -0 22.2432 PRESSURE: 2093800 -11845.1 108.122 70.1643 108.122 -11631.8 142.548 62.6889 132.598 -13425.5 GPRESSURE: 2093800 611.685 4.64162 91.1276 -87.2723 606.512 146.162 38.2061 163.33 -1192.35 PRESSAVG: 2093800 757.41 7.59233 174.926 7.59233 363.73 92.9022 174.303 83.1883 -1133.62 GPRESSAVG: 2093800 761.244 16.7019 175.519 -8.04329 361.22 96.0969 162.624 76.8673 -1129.66 ENERGY: 2093800 6462.6239 12231.2346 5002.4844 241.0533 -113390.2570 1260.2733 1.8187 0.0000 35090.0226 -53100.7461 307.4370 -88190.7688 -52919.5194 308.9800 -12300.8174 8.6146 455222.8463 -4.1611 -2.3977 SMD 2093900 -23.1197 -3.4412 -15.915 0 -0 24.5969 PRESSURE: 2093900 -11796.6 -189.875 295.721 -189.875 -11645 141.165 288.921 132.553 -13070.9 GPRESSURE: 2093900 904.444 -0.246798 174.368 -177.561 613.806 132.033 295.811 124.212 -977.742 PRESSAVG: 2093900 771.007 -40.3346 69.591 -40.3346 403.598 8.5021 61.7352 1.46195 -1163.19 GPRESSAVG: 2093900 763.085 -46.2601 70.2145 -19.085 408.236 -5.42521 77.0182 12.5251 -1165.34 ENERGY: 2093900 6242.4285 12278.6547 5052.8547 246.5705 -113397.2777 1177.1821 0.4319 0.0000 35356.5327 -53042.6226 309.7719 -88399.1552 -52852.6293 308.8278 -12170.8425 180.1692 455935.2337 3.8033 1.9943 SMD 2094000 -22.9947 -3.23409 -15.8311 0 -0 18.6977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2094000 -11726.7 -249.05 347.542 -249.05 -11633.4 191.691 329.964 187.55 -13357.8 GPRESSURE: 2094000 539.111 -247.896 168.42 -307.781 485.508 358.48 124.51 205.656 -1204.68 PRESSAVG: 2094000 723.527 13.3482 -29.251 13.3482 458.605 -9.8697 -41.8491 -17.3905 -1170.02 GPRESSAVG: 2094000 714.862 7.55523 -40.4834 11.7801 459.544 1.79532 -35.6565 -18.8709 -1166.08 TIMING: 2094000 CPU: 48726.5, 0.0233716/step Wall: 48726.5, 0.0233716/step, 25.3582 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2094000 6289.3402 12106.8342 5028.9796 251.1015 -113354.9303 1214.6657 0.9242 0.0000 35379.7629 -53083.3219 309.9755 -88463.0849 -52891.6795 308.6879 -12239.2965 -60.0188 456032.7607 4.0361 2.7742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2094000 WRITING COORDINATES TO DCD FILE AT STEP 2094000 WRITING COORDINATES TO RESTART FILE AT STEP 2094000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2094000 FINISHED WRITING RESTART VELOCITIES SMD 2094100 -23.2311 -2.90909 -15.4515 0 0 -7.74711 PRESSURE: 2094100 -11468.7 -124.294 269.788 -124.294 -11466.8 89.7564 263.903 81.2499 -13658.2 GPRESSURE: 2094100 642.074 -35.8954 134.762 85.1845 844.584 141.401 154.004 212.495 -1637.82 PRESSAVG: 2094100 705.594 -33.0454 218.214 -33.0454 417.843 24.6974 204.57 16.9524 -1030.96 GPRESSAVG: 2094100 711.128 -21.9946 224.56 -39.6281 408.655 26.286 190.174 22.1455 -1034.01 ENERGY: 2094100 6327.5873 12126.1252 4977.0902 267.7969 -113524.1759 1340.9647 0.4938 0.0000 35300.7860 -53183.3317 309.2835 -88484.1178 -53001.9983 308.6126 -12197.8811 -50.3880 456154.0760 30.8263 28.5914 SMD 2094200 -23.4704 -2.64915 -15.6946 0 -0 9.07228 PRESSURE: 2094200 -11172.1 191.253 416.449 191.253 -11472.2 -89.6871 403.079 -98.6518 -12323.9 GPRESSURE: 2094200 1265.89 247.521 151.815 169.562 928.96 61.9433 245.971 113.995 -530.486 PRESSAVG: 2094200 734.886 -32.259 139.978 -32.259 360.776 26.5601 129.569 16.8809 -1221.7 GPRESSAVG: 2094200 740.58 -37.6123 140.414 -38.5979 368.298 23.6962 133.932 21.2538 -1219.41 ENERGY: 2094200 6373.3803 12197.4957 4995.9854 251.0045 -113440.8650 1339.7199 0.6030 0.0000 35194.0424 -53088.6337 308.3483 -88282.6761 -52901.0884 308.5370 -11656.0498 554.7892 455487.9354 -42.0127 -36.8440 SMD 2094300 -23.4822 -2.44924 -15.4595 0 0 -7.328 PRESSURE: 2094300 -12080.9 122.934 291.165 122.934 -12191.9 -203.99 272.421 -208.601 -13606.8 GPRESSURE: 2094300 285.394 -24.1116 -30.3084 82.1189 -59.0857 71.851 -78.6237 133.692 -1353.62 PRESSAVG: 2094300 734.894 38.7752 146.344 38.7752 478.898 34.4554 132.734 27.4471 -1116.23 GPRESSAVG: 2094300 738.856 36.3263 146.394 40.9486 477.608 39.2977 128.313 15.3476 -1123.9 ENERGY: 2094300 6356.7793 12140.2405 5066.8860 253.8894 -113113.4347 1032.4304 1.2703 0.0000 35179.7548 -53082.1840 308.2231 -88261.9388 -52892.4797 307.7659 -12626.5608 -375.7691 456521.8819 32.5194 30.8552 SMD 2094400 -23.351 -2.45519 -15.2995 0 0 -18.5162 PRESSURE: 2094400 -11535.7 -56.9461 192.915 -56.9461 -11487.6 -776.185 180.718 -781.994 -13293 GPRESSURE: 2094400 731.639 -152.064 42.5738 15.8919 382.716 -347.36 389.62 -432.98 -933.301 PRESSAVG: 2094400 631.028 -16.38 206.355 -16.38 370.383 -115.934 190.448 -117.552 -1063.57 GPRESSAVG: 2094400 621.726 -20.1213 200.026 -14.7963 370.126 -115.78 198.59 -113.655 -1057.16 ENERGY: 2094400 6270.2663 12323.6524 4987.9655 249.1671 -112891.9433 991.0823 1.8603 0.0000 34954.7672 -53113.1823 306.2519 -88067.9495 -52929.3249 307.7132 -12105.4560 60.3514 456968.5281 -20.7211 -21.7698 SMD 2094500 -23.6806 -2.45224 -14.9285 0 0 -44.3597 PRESSURE: 2094500 -11391 -135.167 -21.7658 -135.167 -11642.4 35.211 -20.088 24.5144 -13547.1 GPRESSURE: 2094500 945.921 -208.86 149.243 -205.595 741.925 11.2187 45.252 -9.31192 -1297.44 PRESSAVG: 2094500 686.312 -59.1707 98.2302 -59.1707 403.678 -57.9755 94.4536 -68.9903 -1154.48 GPRESSAVG: 2094500 683.99 -39.4566 109.345 -63.2828 406.306 -65.2663 83.8222 -63.5853 -1161.26 ENERGY: 2094500 6435.4556 12263.1761 5028.5148 247.2357 -113495.5271 1349.8668 1.6121 0.0000 35060.3804 -53109.2856 307.1772 -88169.6660 -52930.1138 307.8125 -12193.5191 130.1344 456184.0806 -21.4958 -23.6551 SMD 2094600 -24.072 -2.23642 -15.1182 0 0 -31.253 PRESSURE: 2094600 -11106.9 44.6741 -4.74006 44.6741 -12013.7 142.51 4.6088 123.725 -13998.2 GPRESSURE: 2094600 933.181 22.3761 -23.7516 92.0266 302.381 83.6132 16.2173 48.4649 -1500.79 PRESSAVG: 2094600 789.101 29.3345 211.31 29.3345 439.444 -5.16479 219.296 -20.631 -1305.56 GPRESSAVG: 2094600 786.51 24.681 206.123 35.3495 432.539 -12.8734 222.052 -16.2965 -1299.66 ENERGY: 2094600 6439.3285 12083.9592 5010.8276 240.5644 -113323.7429 1381.4128 1.5870 0.0000 35089.1154 -53076.9479 307.4290 -88166.0634 -52897.7030 308.8024 -12372.9535 -88.4094 455933.1710 -25.6722 -26.8700 SMD 2094700 -23.8205 -1.88056 -14.7577 0 0 -56.3713 PRESSURE: 2094700 -11186.1 -257.234 194.718 -257.234 -11855.8 -121.537 201.307 -139.568 -13270 GPRESSURE: 2094700 614.575 -110.589 79.6917 -274.566 256.311 -121.043 59.7136 -107.532 -1149.13 PRESSAVG: 2094700 859.735 -2.2927 126.034 -2.2927 429.599 5.11282 132.97 -14.6772 -1287.76 GPRESSAVG: 2094700 850.517 -9.47658 125.007 4.53335 433.331 12.8464 133.012 -13.3166 -1280.74 ENERGY: 2094700 6374.0645 12177.6123 5050.1395 250.4168 -113469.7812 1306.5147 1.5270 0.0000 35290.9749 -53018.5317 309.1976 -88309.5066 -52824.3871 309.0434 -12103.9600 -92.7482 455971.3170 0.5244 1.0357 SMD 2094800 -23.4245 -1.54374 -15.0594 0 0 -35.4744 PRESSURE: 2094800 -11637.6 -244.825 298.445 -244.825 -11367.4 113.815 306.741 99.8083 -13411.4 GPRESSURE: 2094800 237.452 -199.356 238.795 -194.837 676.499 -34.4988 172.627 -34.6974 -1292.87 PRESSAVG: 2094800 658.29 -116.201 218.823 -116.201 468.821 63.8141 225.866 47.8396 -1200.18 GPRESSAVG: 2094800 665.913 -113.558 208.288 -115.073 471.529 66.1185 234.309 41.0525 -1202.84 ENERGY: 2094800 6447.6032 12314.5149 5104.8239 241.3252 -113416.6059 1253.7506 1.0612 0.0000 34973.7610 -53079.7658 306.4183 -88053.5268 -52898.0546 308.1093 -12138.7832 -126.3056 456367.7570 -24.3554 -21.8008 SMD 2094900 -23.2204 -0.959546 -15.2581 0 0 -21.7391 PRESSURE: 2094900 -11401.7 -54.0746 388.184 -54.0746 -11729.5 78.4613 392.315 66.0076 -13114.9 GPRESSURE: 2094900 877.982 -101.473 88.7001 122.676 579.121 108.651 289.478 -73.558 -1104.65 PRESSAVG: 2094900 695.378 -18.1375 199.138 -18.1375 522.931 -49.5875 205.02 -63.1669 -1244.5 GPRESSAVG: 2094900 703.362 -16.1555 205.075 -19.3098 526.347 -47.478 198.445 -61.9193 -1252.99 ENERGY: 2094900 6424.7452 12123.6068 5036.9356 259.6216 -113441.7610 1276.7096 0.8562 0.0000 35286.9314 -53032.3547 309.1621 -88319.2861 -52842.9096 308.8112 -12082.0055 117.4855 456198.7185 -8.7309 -7.7594 SMD 2095000 -23.1383 -1.38601 -15.1301 0 0 -30.704 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2095000 -11903.6 -200.118 107.516 -200.118 -11483 -34.5957 110.258 -32.1796 -13031.6 GPRESSURE: 2095000 475.077 187.338 53.8309 65.7582 647.343 19.643 -39.2156 97.4446 -1028.67 PRESSAVG: 2095000 682.909 -35.7618 202.661 -35.7618 443.235 140.131 208.276 133.564 -1103.08 GPRESSAVG: 2095000 683.773 -36.2117 203.827 -31.42 441.84 134.237 208.763 132.719 -1101.42 TIMING: 2095000 CPU: 48749.8, 0.0232904/step Wall: 48749.8, 0.0232904/step, 25.2636 hours remaining, 175.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2095000 6405.7372 12310.1140 5084.2126 246.4876 -113303.9979 1169.1963 0.2098 0.0000 35086.1139 -53001.9266 307.4027 -88088.0404 -52811.7795 309.6281 -12139.3979 31.2509 456548.5157 7.6866 8.0657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2095000 WRITING COORDINATES TO DCD FILE AT STEP 2095000 WRITING COORDINATES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART VELOCITIES SMD 2095100 -23.1315 -2.0266 -14.6095 0 0 -66.942 PRESSURE: 2095100 -11268.7 55.3246 293.071 55.3246 -11432.4 213.621 311.441 214.75 -12672 GPRESSURE: 2095100 685.866 83.2356 112.064 320.77 670.777 333.747 205.706 -27.5811 -771.651 PRESSAVG: 2095100 574.291 22.8487 298.88 22.8487 532.315 34.2326 309.888 38.585 -1130.86 GPRESSAVG: 2095100 567.488 32.0179 295.981 10.2945 529.832 27.1118 310.367 41.6234 -1129.83 ENERGY: 2095100 6339.6958 12256.7555 5076.2940 256.9773 -113141.4161 1218.9553 0.8773 0.0000 35138.8436 -52853.0174 307.8647 -87991.8610 -52666.2373 308.8276 -11791.0233 194.9974 456387.1105 -8.0853 -10.8374 SMD 2095200 -23.0201 -2.45758 -14.3443 0 0 -85.4354 PRESSURE: 2095200 -11050.7 -9.85158 244.481 -9.85158 -11354.2 66.819 248.323 64.2682 -13174.7 GPRESSURE: 2095200 1041.37 93.9301 344.642 82.8957 708.509 72.6065 194.19 -69.4672 -1256.73 PRESSAVG: 2095200 654.827 32.0186 186.244 32.0186 476.196 -23.6174 197.745 -23.6503 -1175.02 GPRESSAVG: 2095200 659.212 16.223 194.83 32.7131 477.771 -19.055 196.481 -19.1809 -1170.78 ENERGY: 2095200 6420.2462 12282.5626 5058.1184 270.1760 -113721.3594 1483.3591 0.3978 0.0000 35336.0022 -52870.4972 309.5921 -88206.4994 -52684.2782 309.6830 -11859.8487 164.3820 455606.7043 -14.6667 -11.2648 SMD 2095300 -22.8586 -3.01744 -14.7347 0 0 -58.3844 PRESSURE: 2095300 -11935.5 124.099 378.847 124.099 -11809.5 147.105 383.004 154.373 -13446.4 GPRESSURE: 2095300 379.358 -28.1618 382.527 -94.4954 472.055 296.968 85.4765 245.002 -1428.1 PRESSAVG: 2095300 687.916 26.1107 229.762 26.1107 513.353 -28.1516 231.141 -27.0535 -1198.97 GPRESSAVG: 2095300 684.29 33.772 227.023 16.742 512.476 -26.9738 230.483 -28.9319 -1197.8 ENERGY: 2095300 6504.6835 12186.9906 5139.9955 250.5299 -113362.1800 1307.1325 0.6606 0.0000 35015.3219 -52956.8654 306.7825 -87972.1873 -52774.6906 309.2919 -12397.1201 -192.2279 457398.4087 0.7677 -0.3462 SMD 2095400 -22.7061 -2.9867 -15.1927 0 0 -26.6311 PRESSURE: 2095400 -11219.8 218.776 240.422 218.776 -12288 356.859 238.085 364.343 -13858.3 GPRESSURE: 2095400 632.693 8.59525 289.239 -174.018 207.736 437.392 119.707 460.665 -1750.78 PRESSAVG: 2095400 805.585 -16.0511 175.124 -16.0511 385.496 59.7492 180.035 67.8552 -1193.7 GPRESSAVG: 2095400 807.781 -12.4419 169.056 -10.8409 389.785 60.0043 177.068 59.0567 -1198.5 ENERGY: 2095400 6430.9778 12307.1949 5111.8376 247.9891 -113323.1748 1206.9295 0.3032 0.0000 35065.8226 -52952.1201 307.2249 -88017.9427 -52761.5046 308.7790 -12455.3752 -303.4516 456771.4289 -0.8737 -0.3117 SMD 2095500 -22.7612 -2.31754 -15.4616 0 0 -8.01488 PRESSURE: 2095500 -11398.8 67.8942 431.951 67.8942 -11846.7 -251.006 428.167 -244.846 -13446.7 GPRESSURE: 2095500 976.662 -72.1869 151.188 10.211 391.63 -77.6227 299.034 -2.96509 -1208.22 PRESSAVG: 2095500 741.799 63.5866 94.0311 63.5866 387.258 -5.93751 92.4464 2.94879 -1155.38 GPRESSAVG: 2095500 743.963 54.3601 91.9095 71.6753 379.057 -17.1089 90.3836 11.249 -1153.83 ENERGY: 2095500 6346.0208 12150.6584 5087.6065 253.6267 -113322.3577 1261.0727 0.2227 0.0000 35317.3039 -52905.8461 309.4283 -88223.1500 -52719.6601 308.3708 -12230.7663 53.3583 456602.1182 -8.7739 -10.2713 SMD 2095600 -23.4765 -2.37786 -15.261 0 0 -22.0245 PRESSURE: 2095600 -11338.9 -36.8282 199.958 -36.8282 -11695 -141.43 195.577 -140.457 -13479.2 GPRESSURE: 2095600 913.082 132.01 73.0031 148.723 409.512 -267.554 61.2149 -7.30475 -1353.07 PRESSAVG: 2095600 704.414 60.1603 197.203 60.1603 497.427 -2.65731 192.903 4.08931 -1316.74 GPRESSAVG: 2095600 705.206 68.6407 203.091 49.9969 506.452 7.29495 200.031 -0.676477 -1317.52 ENERGY: 2095600 6514.1057 12329.8643 5078.0338 256.9792 -113648.9798 1472.2026 0.3130 0.0000 35087.7843 -52909.6969 307.4173 -87997.4812 -52729.0462 309.3203 -12171.0485 -10.1592 456170.5769 -38.3010 -35.2875 SMD 2095700 -24.0613 -2.67586 -14.8942 0 0 -47.5772 PRESSURE: 2095700 -11271.2 102.728 217.708 102.728 -10829.5 -138.844 223.642 -139.515 -12654.7 GPRESSURE: 2095700 1157.5 226.969 0.578305 166.389 1122.62 -97.136 -2.98739 70.0917 -649.29 PRESSAVG: 2095700 844.553 -44.634 99.5702 -44.634 523.131 -41.8783 102.001 -43.3369 -1308.46 GPRESSAVG: 2095700 839.748 -46.6053 101.029 -55.7681 524.459 -47.6357 94.5316 -30.3981 -1303.83 ENERGY: 2095700 6329.1309 12206.8064 5061.0743 225.2597 -113643.4338 1488.3894 0.5284 0.0000 35408.0698 -52924.1749 310.2235 -88332.2448 -52738.9533 309.9316 -11585.1164 543.6124 456034.2200 19.7398 20.1255 SMD 2095800 -23.9439 -2.76539 -14.839 0 0 -51.4861 PRESSURE: 2095800 -11874.1 26.315 501.746 26.315 -12153.4 -2.48136 494.392 -0.186371 -13812.3 GPRESSURE: 2095800 732.238 227.643 171.739 -83.3962 288.959 -92.7048 376.302 18.8898 -1330.86 PRESSAVG: 2095800 766.856 -9.1089 100.147 -9.1089 511.663 41.2659 109.871 37.3883 -1216.37 GPRESSAVG: 2095800 770.217 -19.1755 88.0352 18.3289 508.13 43.2177 125.577 28.1291 -1216.5 ENERGY: 2095800 6386.5429 12306.7729 5055.6076 239.5370 -113569.6916 1353.3095 0.3480 0.0000 35289.2545 -52938.3192 309.1825 -88227.5737 -52745.5034 309.3366 -12613.2896 -103.2193 456128.6519 20.7173 20.6167 SMD 2095900 -23.5665 -2.9669 -14.7944 0 0 -54.6506 PRESSURE: 2095900 -11720.7 288.136 335.227 288.136 -11415.1 -224.999 329.823 -219.645 -13893.5 GPRESSURE: 2095900 681.15 4.77794 -82.7151 71.0795 558.798 -275.474 51.6978 -237.774 -1505.59 PRESSAVG: 2095900 695.811 85.6126 289.547 85.6126 567.356 13.4846 284.267 17.2782 -1285.64 GPRESSAVG: 2095900 693.819 92.3526 299.189 75.5683 559.895 21.9641 276.021 11.4439 -1284.07 ENERGY: 2095900 6497.5990 12307.0273 5034.0420 247.6864 -113400.7249 1261.1320 0.1966 0.0000 35189.7294 -52863.3122 308.3105 -88053.0416 -52680.1570 309.7827 -12343.0703 -88.5470 456591.9842 -7.4899 -10.1196 SMD 2096000 -23.1959 -3.04954 -14.7438 0 0 -58.2384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2096000 -11009.5 391.551 322.682 391.551 -11589.2 -216.086 329.139 -211.848 -13644 GPRESSURE: 2096000 1000.28 230.92 -19.0893 143.143 583.769 -162.397 224.033 -230.556 -1149.27 PRESSAVG: 2096000 732.406 148.32 141.235 148.32 496.41 -98.4751 142.183 -92.3151 -1277.73 GPRESSAVG: 2096000 731.873 140.488 134.061 143.919 497.81 -99.2839 141.191 -89.6148 -1279.93 TIMING: 2096000 CPU: 48773.3, 0.0234562/step Wall: 48773.3, 0.0234562/step, 25.4369 hours remaining, 175.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2096000 6409.6187 12263.0257 5034.4253 240.7075 -113628.2000 1440.6465 0.8823 0.0000 35327.4602 -52911.4339 309.5172 -88238.8941 -52720.4731 309.7270 -12080.8907 144.9262 456559.5995 -16.3058 -16.7493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2096000 WRITING COORDINATES TO DCD FILE AT STEP 2096000 WRITING COORDINATES TO RESTART FILE AT STEP 2096000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2096000 FINISHED WRITING RESTART VELOCITIES SMD 2096100 -23.1272 -3.01016 -14.9981 0 0 -40.6365 PRESSURE: 2096100 -11411.3 564.631 128.206 564.631 -11068.5 -34.3797 126.113 -34.4845 -13575.6 GPRESSURE: 2096100 621.54 145.08 21.5089 248.431 738.157 -149.871 115.753 -127.665 -1277.42 PRESSAVG: 2096100 785.2 230.75 229.519 230.75 566.009 -87.2963 233.519 -85.1365 -1362.78 GPRESSAVG: 2096100 785.562 238.639 231.781 219.145 565.115 -89.6359 240.938 -84.7493 -1358.99 ENERGY: 2096100 6412.9242 12429.7465 5082.4111 282.0685 -113351.6101 1152.0665 0.5400 0.0000 35093.2938 -52898.5595 307.4656 -87991.8533 -52712.9480 309.5923 -12018.4833 27.4270 456682.4294 -3.8580 -2.7705 SMD 2096200 -23.2921 -2.79904 -15.1909 0 0 -27.3141 PRESSURE: 2096200 -11226.1 69.0698 267.735 69.0698 -11537.6 158.34 275.797 160.831 -13107 GPRESSURE: 2096200 875.027 -95.5254 142.224 -146.085 496.282 222.719 144.032 -34.7698 -1191.09 PRESSAVG: 2096200 878.468 88.8822 191.437 88.8822 401.766 108.684 196.47 107.397 -1262.26 GPRESSAVG: 2096200 884.413 84.4238 201.569 92.2643 401.639 102.914 171.3 103.587 -1273.93 ENERGY: 2096200 6462.6226 12194.6197 5117.5844 255.4667 -113186.7074 1126.4707 0.9612 0.0000 35122.4405 -52906.5417 307.7210 -88028.9821 -52724.5245 309.3159 -11956.9091 60.0729 457025.0548 5.9906 4.0399 LDB: ============= START OF LOAD BALANCING ============== 48822.6 LDB: ============== END OF LOAD BALANCING =============== 48822.6 SMD 2096300 -23.2805 -2.67418 -15.3419 0 0 -16.892 PRESSURE: 2096300 -11565 57.1731 -122.459 57.1731 -11761.5 343.905 -122.405 353.669 -12788.8 GPRESSURE: 2096300 651.77 35.8059 -25.4086 0.141361 354.099 136.774 94.8521 200.794 -968.569 PRESSAVG: 2096300 836.623 23.9685 81.9057 23.9685 341.206 -13.8608 85.4763 -7.08016 -1190.24 GPRESSAVG: 2096300 829.082 32.4641 82.8759 23.0743 347.514 -10.6372 105.697 -4.4382 -1188.8 ENERGY: 2096300 6372.3051 12296.9424 5027.7761 247.1725 -113300.9706 1112.7728 0.7660 0.0000 35320.7285 -52922.5073 309.4583 -88243.2358 -52735.3738 309.8231 -12038.3948 12.4335 456235.7558 -4.1356 -4.0684 LDB: ============= START OF LOAD BALANCING ============== 48824.9 LDB: TIME 48824.9 LOAD: AVG 1.5298 MAX 1.59012 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24611 LDB: TIME 48824.9 LOAD: AVG 1.5298 MAX 1.59012 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24611 LDB: ============== END OF LOAD BALANCING =============== 48824.9 SMD 2096400 -23.5116 -1.98514 -15.1161 0 0 -32.6464 PRESSURE: 2096400 -11428.4 -70.5359 617.366 -70.5359 -11365 -161.514 609.115 -145.812 -13580.3 GPRESSURE: 2096400 564.794 16.5129 251.704 -51.6231 606.46 -198.612 287.149 -34.1405 -1245.52 PRESSAVG: 2096400 868.057 79.9485 175.346 79.9485 410.596 24.132 170.8 37.4572 -1252.62 GPRESSAVG: 2096400 873.097 82.1829 163.455 99.0707 399.198 30.1259 167.533 40.0006 -1242.87 ENERGY: 2096400 6408.9888 12284.9916 5128.4852 268.4507 -113303.5498 1284.8055 1.2659 0.0000 35012.7979 -52913.7641 306.7604 -87926.5621 -52726.7260 308.6940 -12124.5702 -24.7565 456257.4817 8.6758 9.8072 SMD 2096500 -23.8217 -1.96831 -15.3583 0 0 -15.8918 PRESSURE: 2096500 -11980.9 114.083 811.192 114.083 -11792.8 -376.88 807.047 -368.77 -13369.7 GPRESSURE: 2096500 284.399 14.7148 631.61 -106.808 596.612 -188.91 332.15 -100.949 -1267.98 PRESSAVG: 2096500 677.381 54.7751 174.793 54.7751 519.399 -8.72677 175.908 -1.52568 -1223.83 GPRESSAVG: 2096500 677.422 54.7751 181.183 37.2901 524.16 -12.8162 171.664 -3.73957 -1225.61 ENERGY: 2096500 6379.1110 12448.7163 5018.3540 243.0954 -113469.2613 1095.0830 0.7486 0.0000 35380.7430 -52903.4100 309.9841 -88284.1530 -52719.9660 308.9825 -12381.1377 -128.9883 455121.0310 -9.0157 -8.0111 SMD 2096600 -23.4 -2.15631 -15.2581 0 0 -22.919 PRESSURE: 2096600 -11723.8 -406.762 619.351 -406.762 -11628.7 16.094 609.112 29.7657 -13690.5 GPRESSURE: 2096600 836.344 -265.182 308.382 -375.198 659.278 101.77 173.19 121.046 -1268.96 PRESSAVG: 2096600 729.506 31.9387 239.457 31.9387 439.829 -38.6868 230.782 -27.0531 -1117.23 GPRESSAVG: 2096600 731.178 19.8074 227.55 36.0619 434.494 -35.0144 235.74 -24.8042 -1126.5 ENERGY: 2096600 6396.5114 12316.7460 5030.4027 270.1730 -113428.7153 1130.7230 0.7518 0.0000 35291.5270 -52991.8804 309.2024 -88283.4074 -52809.6329 309.8391 -12347.6673 75.5545 454834.3203 17.3695 13.0572 SMD 2096700 -22.7076 -2.51622 -14.943 0 0 -44.8869 PRESSURE: 2096700 -11676.6 46.3788 420.219 46.3788 -11967.5 -98.1201 432.727 -88.6217 -13597.7 GPRESSURE: 2096700 468.479 184.18 141.845 -16.9459 167.068 -154.909 232.19 -271.999 -1322.3 PRESSAVG: 2096700 685.475 -13.8792 289.755 -13.8792 530.037 31.0467 293.407 44.2222 -1240.19 GPRESSAVG: 2096700 686.557 -7.93398 307.695 -4.09109 532.93 32.6456 299.13 46.768 -1231.48 ENERGY: 2096700 6502.8676 12254.9539 5095.0758 264.0422 -113432.1924 1140.6459 0.5928 0.0000 35245.9060 -52928.1081 308.8027 -88174.0141 -52743.4103 309.5999 -12413.9430 -228.9168 455559.2485 -8.2268 -3.9987 SMD 2096800 -22.7347 -2.97435 -14.8769 0 0 -49.5467 PRESSURE: 2096800 -11258.9 22.5877 395.497 22.5877 -11276.8 275.008 400.313 281.443 -13418.3 GPRESSURE: 2096800 1175.63 -23.4697 181.555 130.992 912.217 275.555 190.338 167.052 -1028.82 PRESSAVG: 2096800 787.895 -69.4346 142.075 -69.4346 546.305 39.3057 153.31 48.675 -1342.35 GPRESSAVG: 2096800 780.819 -67.636 140.736 -63.522 543.373 38.2056 154.94 42.4219 -1336.76 ENERGY: 2096800 6440.5832 12264.4433 5088.6799 244.7357 -113521.3200 1314.5146 0.5835 0.0000 35281.1866 -52886.5932 309.1118 -88167.7797 -52700.5778 309.9414 -11984.6700 353.0089 455308.8001 -2.7169 -4.1892 SMD 2096900 -23.4921 -2.7561 -14.6724 0 0 -63.8222 PRESSURE: 2096900 -12111.6 -433.198 501.006 -433.198 -12950.8 -101.609 503.604 -90.077 -13830.7 GPRESSURE: 2096900 371.27 -44.5658 295.933 -46.3711 -428.136 -45.4239 441.537 167.163 -1469.86 PRESSAVG: 2096900 774.43 -52.7935 178.147 -52.7935 434.603 143.148 183.008 149.492 -1217.76 GPRESSAVG: 2096900 763.784 -50.5716 172.771 -66.254 445.494 147.175 174.215 147.451 -1224.95 ENERGY: 2096900 6437.7431 12355.8497 5098.9826 260.6292 -113235.0491 1002.0978 0.8644 0.0000 35238.7407 -52840.1417 308.7399 -88078.8824 -52656.1614 309.6399 -12964.3622 -508.9075 455655.3056 -2.9086 -5.2237 SMD 2097000 -24.3003 -2.83201 -15.0257 0 0 -39.3488 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2097000 -11587.7 -303.932 156.255 -303.932 -11909 -91.5137 171.206 -89.8862 -13205.2 GPRESSURE: 2097000 725.441 -224.983 135.892 -197.431 359.111 35.4899 276.942 60.1913 -1157.84 PRESSAVG: 2097000 738.85 -48.3503 296.779 -48.3503 388.688 52.5088 299.939 59.6008 -1165.15 GPRESSAVG: 2097000 753.494 -51.1925 296.572 -49.8872 379.886 54.2576 302.359 60.5096 -1170.95 TIMING: 2097000 CPU: 48796.8, 0.0235235/step Wall: 48796.8, 0.0235235/step, 25.5034 hours remaining, 175.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2097000 6446.6422 12239.8197 5105.6963 260.5571 -113232.0024 1102.1629 1.1165 0.0000 35140.6338 -52935.3739 307.8804 -88076.0076 -52751.0575 308.9705 -12233.9816 -24.4282 455166.1761 -12.5367 -12.5247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2097000 WRITING COORDINATES TO DCD FILE AT STEP 2097000 WRITING COORDINATES TO RESTART FILE AT STEP 2097000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2097000 FINISHED WRITING RESTART VELOCITIES SMD 2097100 -24.0164 -3.35795 -15.4965 0 0 -6.70815 PRESSURE: 2097100 -11341.8 -35.9451 464.818 -35.9451 -11166.3 -29.1307 461.797 -28.2044 -13492.4 GPRESSURE: 2097100 988.382 -58.8389 400.467 -3.62935 957.409 60.8419 375.861 74.907 -1085.34 PRESSAVG: 2097100 867.036 -147.919 227.796 -147.919 520.674 35.874 233.79 37.8971 -1420.36 GPRESSAVG: 2097100 861.476 -154.236 231.847 -139.323 519.932 29.5901 226.994 47.866 -1415.11 ENERGY: 2097100 6443.1438 12286.3510 5125.6889 255.4911 -113714.9907 1518.8997 1.3255 0.0000 35142.4724 -52941.6182 307.8965 -88084.0906 -52748.9864 308.5369 -12000.1537 286.8179 455388.9980 -10.8841 -11.2353 SMD 2097200 -23.5377 -3.3232 -15.9343 0 -0 23.6418 PRESSURE: 2097200 -11911.7 -181.778 332.35 -181.778 -11660.9 179.023 327.24 177.384 -14354.8 GPRESSURE: 2097200 536.994 -70.0491 272.35 -231.524 503.474 85.3957 228.403 61.1304 -1833.64 PRESSAVG: 2097200 877.924 -117.161 200.933 -117.161 479.17 37.1033 195.091 34.5896 -1368.12 GPRESSAVG: 2097200 870.484 -118.715 197.876 -127.795 476.811 31.0072 206.591 26.0245 -1363.63 ENERGY: 2097200 6397.0085 12381.2026 5057.2180 244.5032 -113274.6501 1214.6149 0.9092 0.0000 35086.3334 -52892.8603 307.4046 -87979.1937 -52707.3351 308.7693 -12642.4690 -264.3919 457399.8502 -3.6765 -5.4463 SMD 2097300 -23.1982 -3.00491 -16.4231 0 -0 57.5327 PRESSURE: 2097300 -11266.1 -84.2267 566.831 -84.2267 -11758.6 479.828 558.091 481.484 -13311.4 GPRESSURE: 2097300 633.091 -34.1172 318.991 -111.54 273.746 165.116 479.176 121.404 -1253.84 PRESSAVG: 2097300 898.741 -175.659 191.907 -175.659 386.124 121.515 184.126 122.55 -1257.08 GPRESSAVG: 2097300 906.31 -176.047 189.012 -164.502 391.69 133.115 180.814 115.905 -1268.74 ENERGY: 2097300 6375.9455 12409.9443 4984.2082 261.6380 -113067.3321 970.4033 0.5900 0.0000 35201.6478 -52862.9549 308.4149 -88064.6027 -52681.4733 309.0153 -12112.0311 -115.6686 456967.3654 9.2623 9.7539 SMD 2097400 -23.2904 -2.64593 -16.6731 0 -0 74.836 PRESSURE: 2097400 -11102.4 -137.404 131.123 -137.404 -11173.4 -0.857771 122.179 3.54017 -13372.5 GPRESSURE: 2097400 624.677 174.758 134.208 11.2042 700.909 -194.472 79.0287 -125.283 -1130.51 PRESSAVG: 2097400 872.686 -68.7321 189.106 -68.7321 429.485 90.7274 182.165 94.9047 -1209.04 GPRESSAVG: 2097400 881.305 -52.4149 191.727 -77.6406 421.706 89.1376 188.058 84.1327 -1208.27 ENERGY: 2097400 6425.7500 12281.8818 5037.0988 244.5546 -113502.9707 1380.0184 0.5407 0.0000 35262.2858 -52870.8408 308.9462 -88133.1266 -52685.4137 309.4164 -11882.7718 65.0248 456581.4870 31.0444 31.5806 SMD 2097500 -23.7512 -2.71108 -16.0812 0 -0 33.6393 PRESSURE: 2097500 -10735.9 -262.427 578.076 -262.427 -12178 193.958 577.859 206.658 -13965.5 GPRESSURE: 2097500 941.932 -139.775 328.968 -93.8344 -17.9348 59.1659 365.711 85.4653 -1681.37 PRESSAVG: 2097500 895.264 -40.002 210.678 -40.002 333.523 92.6084 208.549 100.51 -1290.32 GPRESSAVG: 2097500 894.75 -38.058 207.004 -31.9697 345.874 94.8278 202.686 117.23 -1277.72 ENERGY: 2097500 6377.5197 12228.9898 5048.3498 247.1249 -113165.6414 1121.0073 0.9337 0.0000 35280.9384 -52860.7777 309.1096 -88141.7161 -52676.1958 309.9772 -12293.1535 -252.4560 456932.5487 -20.5115 -12.3667 SMD 2097600 -24.1116 -2.82933 -15.5606 0 0 -2.59943 PRESSURE: 2097600 -11030 -180.021 315.021 -180.021 -11745.9 15.9717 310.108 26.2918 -13251 GPRESSURE: 2097600 1052.2 -116.205 196.967 -54.1419 644.503 -176.991 228.256 -122.647 -1067.07 PRESSAVG: 2097600 936.175 -65.7033 167.493 -65.7033 342.238 47.7186 163.626 60.7457 -1241.25 GPRESSAVG: 2097600 944.11 -76.9591 159.548 -71.4689 340.508 44.4102 170.144 62.3059 -1244.56 ENERGY: 2097600 6444.9211 12325.5540 5088.2955 258.0654 -113208.9825 1248.5196 0.6752 0.0000 35060.1036 -52782.8480 307.1748 -87842.9516 -52593.3543 308.6844 -12008.9749 209.8789 455986.8604 12.3869 13.3515 SMD 2097700 -24.0323 -2.54018 -14.9556 0 0 -44.7001 PRESSURE: 2097700 -11599.1 -130.099 67.3854 -130.099 -12284.5 -265.918 67.845 -261.946 -13755.2 GPRESSURE: 2097700 712.582 204.296 120.795 196.77 189.82 -199.566 218.426 -193.464 -1453.64 PRESSAVG: 2097700 759.586 -37.2502 164.642 -37.2502 300.048 149.149 163.039 159.723 -1143.4 GPRESSAVG: 2097700 755.757 -32.8566 167.939 -41.2215 298.287 139.96 166.23 164.004 -1151.64 ENERGY: 2097700 6433.1293 12163.6328 5073.5390 269.2640 -113277.3557 1248.3809 0.2777 0.0000 35274.8330 -52814.2989 309.0561 -88089.1319 -52629.1972 308.8784 -12546.2744 -183.7472 456682.9385 -27.9228 -32.5321 SMD 2097800 -23.9378 -2.50837 -14.7405 0 0 -59.7172 PRESSURE: 2097800 -11367.2 -5.79488 93.1978 -5.79488 -12524.5 88.512 101.418 91.7425 -14134.8 GPRESSURE: 2097800 815.4 332.44 116.73 235.121 127.488 28.665 18.4201 -42.8754 -1630.78 PRESSAVG: 2097800 885.876 69.8281 234.504 69.8281 313.597 85.9078 238.8 87.042 -1161.83 GPRESSAVG: 2097800 882.386 56.5645 240.73 80.0737 312.542 94.1978 236.402 84.7409 -1157.53 ENERGY: 2097800 6419.8402 12234.6263 5034.0713 260.2381 -113425.2364 1214.7067 0.5672 0.0000 35445.2928 -52815.8939 310.5496 -88261.1867 -52629.5716 310.1268 -12675.5145 -229.2957 456509.9815 12.5479 12.4668 SMD 2097900 -23.5889 -2.57645 -14.9109 0 0 -47.9499 PRESSURE: 2097900 -11571.6 -402.226 629.345 -402.226 -12283.3 -44.8278 638.372 -43.3998 -13520.9 GPRESSURE: 2097900 955.728 -205.274 175.277 -222.947 536.174 -34.1635 158.811 -29.9382 -945.216 PRESSAVG: 2097900 893.974 -24.4219 249.803 -24.4219 365.016 -75.4803 257.011 -73.3562 -1217.46 GPRESSAVG: 2097900 892.752 -16.0787 251.12 -21.6692 360.223 -84.4569 254.636 -71.1965 -1216.84 ENERGY: 2097900 6567.5638 12249.2292 4986.7103 256.0020 -113372.8809 1288.5609 0.8923 0.0000 35202.4158 -52821.5067 308.4217 -88023.9225 -52643.2583 310.1379 -12458.5981 182.2288 456230.6801 13.8426 12.0452 SMD 2098000 -23.2823 -2.58643 -15.0474 0 0 -38.5325 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2098000 -10868.1 48.0104 203.776 48.0104 -12174.8 337.289 213.737 335.076 -13737.2 GPRESSURE: 2098000 1500.27 30.0222 161.666 45.2313 311.812 296.758 -37.8111 155.219 -1555.35 PRESSAVG: 2098000 964.657 26.9574 177.521 26.9574 369.72 13.0892 183.71 12.942 -1237.01 GPRESSAVG: 2098000 961.943 16.1059 184.379 16.6588 353.223 10.4283 179.583 13.7051 -1238.97 TIMING: 2098000 CPU: 48820.4, 0.02358/step Wall: 48820.4, 0.02358/step, 25.5581 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2098000 6425.1593 12261.9916 5047.1384 227.9857 -113332.2765 1275.0073 1.5527 0.0000 35230.5415 -52862.9000 308.6681 -88093.4416 -52674.7218 309.3046 -12260.0524 85.5803 455354.0454 32.4559 25.3986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2098000 WRITING COORDINATES TO DCD FILE AT STEP 2098000 WRITING COORDINATES TO RESTART FILE AT STEP 2098000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2098000 FINISHED WRITING RESTART VELOCITIES SMD 2098100 -23.0367 -2.7072 -15.4188 0 0 -12.7981 PRESSURE: 2098100 -10683.5 50.5336 158.668 50.5336 -11463.4 508.851 164.305 515.817 -12881.2 GPRESSURE: 2098100 1133.34 220.295 306.556 35.364 417.73 385.811 202.923 287.609 -965.653 PRESSAVG: 2098100 849.478 86.0706 154.186 86.0706 352.131 112.028 159.135 114.998 -1278.4 GPRESSAVG: 2098100 845.452 96.2172 149.979 78.1802 365.99 118.074 158.145 112.579 -1285.68 ENERGY: 2098100 6318.4817 12219.2202 4955.0374 221.0918 -113136.8294 1222.1615 1.4363 0.0000 35238.3886 -52961.0120 308.7368 -88199.4006 -52765.2544 308.8706 -11676.0057 195.1372 456133.1872 -25.5976 -24.7462 SMD 2098200 -22.629 -2.80095 -15.0579 0 0 -37.9437 PRESSURE: 2098200 -11038.1 -272.634 325.401 -272.634 -11440.1 245.756 321.161 251.428 -13043.6 GPRESSURE: 2098200 941.093 -97.0566 268.141 -61.3431 468.881 61.0473 390.307 -53.0653 -1348.17 PRESSAVG: 2098200 761.241 -54.1051 164.707 -54.1051 463.935 54.4722 170.185 60.0499 -1217.99 GPRESSAVG: 2098200 765.654 -63.6926 165.827 -40.5262 467.241 54.5478 166.33 47.8984 -1213.6 ENERGY: 2098200 6329.7822 12276.0692 5055.6385 248.9224 -113433.5642 1105.0970 1.5192 0.0000 35562.9688 -52853.5669 311.5806 -88416.5357 -52663.2136 309.1683 -11840.6130 20.6000 455591.0661 2.3966 6.4313 SMD 2098300 -23.1653 -3.08321 -14.9208 0 0 -47.5402 PRESSURE: 2098300 -11486 269.573 347.144 269.573 -11948.1 98.2819 352.555 89.5937 -12747.6 GPRESSURE: 2098300 610.862 228.399 362.664 206.603 172.47 18.7784 219.028 -46.3719 -901.032 PRESSAVG: 2098300 752.791 -1.00919 159.29 -1.00919 293.741 12.636 161.209 10.2252 -1121.22 GPRESSAVG: 2098300 749.617 2.16457 148.662 -2.60639 298.465 17.6406 162.961 9.48541 -1113.09 ENERGY: 2098300 6459.0703 12260.6295 5007.7732 242.0672 -113352.8256 1210.9892 0.3564 0.0000 35285.8966 -52886.0432 309.1531 -88171.9398 -52698.2927 310.1788 -12060.5638 -39.2333 455491.9147 -24.8952 -21.6701 SMD 2098400 -23.068 -3.46584 -14.6593 0 0 -65.7752 PRESSURE: 2098400 -11147.2 292.21 224.367 292.21 -11455.2 109.225 228.793 110.364 -13193.5 GPRESSURE: 2098400 853.729 59.2921 163.087 -86.6077 812.286 276.754 185.213 104.753 -1323.56 PRESSAVG: 2098400 770.406 12.4638 240.519 12.4638 488.218 29.6463 242.185 27.9772 -1231.78 GPRESSAVG: 2098400 773.67 19.483 244.586 0.168764 488.946 31.1997 251.047 31.6684 -1230.09 ENERGY: 2098400 6487.3600 12275.7267 4999.6600 238.2717 -113038.0743 990.1695 0.9396 0.0000 35215.0263 -52830.9205 308.5322 -88045.9468 -52645.3189 309.1725 -11931.9508 114.1531 455738.0704 8.9481 10.8430 SMD 2098500 -23.5966 -3.47201 -14.5557 0 0 -73.042 PRESSURE: 2098500 -11879.2 -334.868 264.079 -334.868 -12453.9 136.39 269.122 134.835 -13506.7 GPRESSURE: 2098500 449.726 -258.535 24.1999 -312.804 101.2 -60.3498 237.674 14.5148 -1379.72 PRESSAVG: 2098500 745.135 1.83559 200.647 1.83559 443.164 37.1881 206.2 36.8657 -1222.92 GPRESSAVG: 2098500 745.675 -4.1205 210.971 4.95341 440.313 43.0099 202.693 31.9284 -1224.55 ENERGY: 2098500 6480.7448 12270.3053 5042.5544 238.1813 -113286.7217 1049.2786 2.4490 0.0000 35258.7071 -52944.5012 308.9149 -88203.2083 -52753.3055 308.4589 -12613.2600 -276.2648 455761.1014 -11.5410 -12.8556 SMD 2098600 -23.6162 -3.37968 -14.2655 0 0 -93.2743 PRESSURE: 2098600 -10899.6 -78.7237 167.126 -78.7237 -11977.1 561.764 167.04 551.598 -13174.2 GPRESSURE: 2098600 1235.52 -33.6062 243.195 -50.7541 619.666 206.961 17.1488 165.494 -669.015 PRESSAVG: 2098600 896.082 23.5223 216.875 23.5223 370.053 98.0059 216.88 93.1638 -1224.65 GPRESSAVG: 2098600 893.448 25.3423 215.693 31.4122 360.681 90.0636 202.428 96.6366 -1226.51 ENERGY: 2098600 6417.3190 12346.0920 5009.5130 255.2405 -113535.7746 1209.3067 1.7466 0.0000 35340.6391 -52955.9177 309.6327 -88296.5568 -52766.9262 308.9719 -12016.9827 395.3914 455480.1010 13.8279 9.2059 SMD 2098700 -23.554 -3.25519 -13.9958 0 0 -112.083 PRESSURE: 2098700 -11040.7 -58.8532 173.94 -58.8532 -11738.3 143.074 176.646 140.059 -12974.2 GPRESSURE: 2098700 1103.77 30.7451 131.391 -22.586 360.242 233.772 237.587 27.2544 -986.515 PRESSAVG: 2098700 955.045 -35.924 68.0736 -35.924 274.231 65.2281 70.6082 58.724 -1181.78 GPRESSAVG: 2098700 955.433 -29.2621 58.6516 -31.8809 278.858 74.6222 89.4393 59.0864 -1190.52 ENERGY: 2098700 6467.6294 12260.5937 5046.1442 246.6583 -113463.8819 1336.4717 1.6675 0.0000 35146.9066 -52957.8105 307.9353 -88104.7171 -52766.4575 309.5220 -11917.7262 159.1661 455914.5577 15.8328 14.5898 SMD 2098800 -23.247 -3.0906 -13.5955 0 0 -139.964 PRESSURE: 2098800 -10642.1 -185.715 348.68 -185.715 -11770.1 121.104 344.455 120.238 -12444.1 GPRESSURE: 2098800 1188.47 161.801 273.282 -69.2755 177.18 93.6495 203.929 -44.3099 -645.779 PRESSAVG: 2098800 865.728 5.51587 106.319 5.51587 323.514 172.262 105.417 174.851 -1228.83 GPRESSAVG: 2098800 867.661 14.3818 109.062 -10.8981 324.803 168.638 98.5566 181.519 -1221.66 ENERGY: 2098800 6413.9360 12237.6878 5099.4453 255.8395 -113650.1092 1391.4114 0.8730 0.0000 35418.9325 -52831.9836 310.3187 -88250.9161 -52647.2867 309.7643 -11618.7653 239.9583 454900.2577 -13.1943 -9.7308 SMD 2098900 -23.7013 -2.6657 -13.5732 0 0 -141.583 PRESSURE: 2098900 -11394.6 158.94 441.112 158.94 -11881.4 -36.3107 433.323 -46.7663 -12883.1 GPRESSURE: 2098900 713.674 88.6609 388.935 63.833 205.953 -51.2541 396.805 -143.485 -900.403 PRESSAVG: 2098900 799.017 9.6949 105.152 9.6949 346.753 112.702 96.4616 108.471 -1145.97 GPRESSAVG: 2098900 801.92 -6.04193 102.34 18.5485 352.218 102.363 107.594 117.696 -1151.25 ENERGY: 2098900 6510.4235 12262.5802 5061.8718 263.1114 -113534.3676 1193.2088 0.9502 0.0000 35416.6918 -52825.5300 310.2990 -88242.2217 -52639.9144 309.6478 -12053.0461 6.4080 456126.3030 -0.0662 0.9627 SMD 2099000 -24.0815 -2.14847 -13.3575 0 0 -156.638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2099000 -10877.1 245.413 408.223 245.413 -12053.1 -44.7163 427.544 -71.6282 -13137.4 GPRESSURE: 2099000 1134.75 185.007 301.523 226.019 202.506 33.644 390.598 87.8439 -1073.84 PRESSAVG: 2099000 832.853 11.6891 168.091 11.6891 206.7 70.6792 170.176 53.1384 -1045.13 GPRESSAVG: 2099000 834.319 14.0214 163.173 10.2234 207.236 74.6586 159.464 46.804 -1041.48 TIMING: 2099000 CPU: 48844, 0.0235892/step Wall: 48844, 0.0235892/step, 25.5615 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2099000 6390.9902 12380.1643 4999.7807 237.8828 -113237.5105 1060.2774 1.0608 0.0000 35414.5326 -52752.8217 310.2801 -88167.3543 -52560.2114 310.5978 -12022.5161 87.8046 456281.1313 -1.8588 0.0253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2099000 WRITING COORDINATES TO DCD FILE AT STEP 2099000 WRITING COORDINATES TO RESTART FILE AT STEP 2099000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2099000 FINISHED WRITING RESTART VELOCITIES SMD 2099100 -23.5321 -2.2136 -13.8479 0 0 -122.639 PRESSURE: 2099100 -11250.1 -122.154 320.238 -122.154 -11741.1 -232.283 329.921 -256.036 -12918.1 GPRESSURE: 2099100 1232.37 50.4449 144.128 85.021 817.79 -161.609 80.8892 -205.137 -1040.13 PRESSAVG: 2099100 759.471 141.056 164.934 141.056 296.007 41.7533 180.264 17.3426 -1123.38 GPRESSAVG: 2099100 750.929 144.881 166.158 148.414 296.591 47.8734 164.77 16.4292 -1121.08 ENERGY: 2099100 6346.3886 12299.8325 5015.7470 242.6964 -113636.3243 1495.4104 1.3675 0.0000 35449.4978 -52785.3842 310.5865 -88234.8820 -52599.8547 309.9233 -11969.7689 336.6764 455977.2684 -22.6335 -24.5201 SMD 2099200 -22.8285 -2.25836 -14.4847 0 0 -78.4661 PRESSURE: 2099200 -11167.3 134.407 173.275 134.407 -12266 -148.919 171.493 -169.521 -13576.9 GPRESSURE: 2099200 1033.18 84.6032 87.3175 40.6587 276.694 -66.8883 -53.8218 -68.9728 -1206.03 PRESSAVG: 2099200 826.944 141.299 133.82 141.299 398.786 -49.3209 133.259 -72.7199 -1244.46 GPRESSAVG: 2099200 829.951 144.687 139.783 144.977 395.688 -45.8713 142.08 -71.7709 -1248.22 ENERGY: 2099200 6527.0438 12320.9186 5029.7582 254.7091 -113445.3594 1206.3559 1.7360 0.0000 35367.7721 -52737.0657 309.8704 -88104.8378 -52552.3456 311.0077 -12336.7338 34.6175 456259.3994 -6.2421 -7.5267 SMD 2099300 -22.3159 -2.39683 -15.1744 0 0 -30.6092 PRESSURE: 2099300 -11142.6 256.326 249.365 256.326 -12144.7 190.101 245.386 165.647 -13734.8 GPRESSURE: 2099300 908.58 134.781 254.499 33.7874 157.888 38.4471 109.774 40.075 -1389.28 PRESSAVG: 2099300 844.489 -2.09233 43.1057 -2.09233 402.855 77.351 38.9633 50.9626 -1231.07 GPRESSAVG: 2099300 843.809 -9.41701 35.9085 -10.5818 403.607 66.5736 38.1011 41.0448 -1224.46 ENERGY: 2099300 6519.2877 12369.4118 5038.5287 265.3942 -113179.3127 1128.3193 2.0373 0.0000 35224.2382 -52632.0956 308.6129 -87856.3338 -52444.7104 310.4991 -12340.7243 -107.6041 456351.8920 5.4244 7.6527 SMD 2099400 -22.569 -2.85647 -15.2796 0 0 -23.3733 PRESSURE: 2099400 -11529.2 285.663 -57.2127 285.663 -12038 -1.58789 -54.1957 -17.8251 -13558.1 GPRESSURE: 2099400 441.426 22.7198 -164.535 257.341 37.6174 -62.8693 114.499 -110.72 -1195.17 PRESSAVG: 2099400 690.163 19.0688 93.963 19.0688 405.951 31.7526 91.3774 12.8425 -1199.07 GPRESSAVG: 2099400 699.657 4.01286 105.08 8.61109 396.1 24.2053 86.9594 18.0879 -1206.8 ENERGY: 2099400 6401.7953 12305.9477 5035.1271 237.1317 -113125.8328 1057.2931 3.5786 0.0000 35432.8187 -52652.1406 310.4403 -88084.9593 -52459.3964 310.4723 -12375.0696 -238.7093 456850.4290 -34.3180 -37.0154 SMD 2099500 -23.0505 -2.82482 -15.6918 0 -0 5.19781 PRESSURE: 2099500 -11584.2 -5.59772 27.1085 -5.59772 -11327.6 40.0487 34.5171 27.5308 -13530.7 GPRESSURE: 2099500 647.058 -81.4473 -181.857 145.395 526.335 181.087 73.7248 168.762 -1267.82 PRESSAVG: 2099500 826.388 -17.7648 54.0329 -17.7648 389.771 93.1277 60.4583 77.1493 -1152.05 GPRESSAVG: 2099500 823.789 1.96666 53.1471 -9.89201 392.759 103.433 66.1082 70.6105 -1151.13 ENERGY: 2099500 6481.5818 12193.7879 5024.0767 246.2500 -113477.9638 1372.4961 3.4867 0.0000 35487.7973 -52668.4875 310.9220 -88156.2848 -52483.9531 310.6004 -12147.4902 -31.4742 455572.4157 21.3709 21.8072 SMD 2099600 -23.6959 -2.57928 -16.0805 0 -0 32.1336 PRESSURE: 2099600 -10482.9 -308.579 -21.0204 -308.579 -11503.2 -18.8691 -6.04599 -41.0862 -13112.3 GPRESSURE: 2099600 1352.34 -52.659 -117.282 -63.4871 906.662 57.2374 -63.9447 -43.2014 -916.925 PRESSAVG: 2099600 760.817 47.6527 40.0727 47.6527 346.146 2.72502 52.7158 -12.8058 -1157.01 GPRESSAVG: 2099600 756.448 45.2853 37.1653 59.1039 349.834 10.8282 55.771 -8.82596 -1155.58 ENERGY: 2099600 6482.6636 12310.1236 4998.5969 252.2000 -113654.5510 1420.5161 3.0392 0.0000 35508.6783 -52678.7333 311.1050 -88187.4115 -52496.8466 310.9045 -11699.4634 447.3589 454911.1439 -16.6811 -16.4323 SMD 2099700 -24.0571 -2.50728 -16.037 0 -0 29.0432 PRESSURE: 2099700 -10953.9 1.94614 21.7595 1.94613 -11688.1 290.507 29.2829 261.516 -13714.7 GPRESSURE: 2099700 1110.62 210.705 -35.1215 88.6029 624.867 169.323 32.1797 215.474 -1519.76 PRESSAVG: 2099700 768.426 25.0715 -9.43396 25.0715 347.536 1.61264 1.14789 -22.0331 -1147.5 GPRESSAVG: 2099700 768.613 34.109 -18.0107 21.0964 346.958 -6.27528 -0.174861 -21.2499 -1154.71 ENERGY: 2099700 6545.9443 12341.6115 5052.8919 251.3098 -113540.2974 1301.7858 4.1515 0.0000 35424.3888 -52618.2138 310.3665 -88042.6026 -52427.0368 310.6502 -12118.8958 71.9084 455948.1509 -10.5142 -13.0464 SMD 2099800 -24.0346 -2.52712 -15.8289 0 -0 14.5159 PRESSURE: 2099800 -11432.5 92.7708 -45.0273 92.7708 -11769.5 42.7726 -28.4719 14.2693 -13676.7 GPRESSURE: 2099800 629.163 54.5262 -159.741 102.39 471.68 -7.10408 10.0941 59.3291 -1355.53 PRESSAVG: 2099800 933.821 -5.34375 93.7351 -5.34375 400.098 107.436 104.852 78.8578 -1243.34 GPRESSAVG: 2099800 929.439 -25.8868 104.444 -9.28096 401.603 105.968 106.879 81.5317 -1239.67 ENERGY: 2099800 6442.0116 12232.1276 5026.6364 270.3147 -113428.6733 1202.1681 4.0217 0.0000 35614.3120 -52637.0811 312.0305 -88251.3931 -52439.5702 310.8224 -12292.8965 -84.8949 455571.7389 30.1939 30.4561 SMD 2099900 -23.6977 -2.63924 -15.738 0 -0 8.12828 PRESSURE: 2099900 -11156.9 -223.284 50.6211 -223.284 -12158 142.349 53.2691 119.243 -13586.7 GPRESSURE: 2099900 998.636 -312.901 122.027 -252.75 299.927 42.846 34.5538 35.8811 -1238.01 PRESSAVG: 2099900 843.267 40.109 -39.0793 40.109 341.246 -58.4579 -31.2886 -84.0739 -1238.86 GPRESSAVG: 2099900 843.647 47.7169 -33.7958 42.7493 337.941 -56.7696 -33.2 -78.0044 -1230.86 ENERGY: 2099900 6458.8007 12314.1951 4995.4778 258.0766 -113674.8835 1422.2040 3.7497 0.0000 35574.5957 -52647.7840 311.6825 -88222.3797 -52460.5555 310.7363 -12300.5223 20.1846 455015.7953 -18.1150 -16.4223 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2100000 -23.5221 -2.98855 -15.7013 0 -0 5.5117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2100000 -11086.7 209.002 129.719 209.002 -11402.7 -201.095 131.994 -210.288 -12993 GPRESSURE: 2100000 1146.2 18.5747 129.058 107.404 758.151 -157.667 -91.8722 -46.0784 -978.908 PRESSAVG: 2100000 922.207 -5.73004 50.511 -5.73004 364.172 20.3613 52.8033 3.25937 -1168.22 GPRESSAVG: 2100000 917.407 2.32575 48.6107 -20.7541 370.44 20.865 58.7392 -4.05195 -1169.38 TIMING: 2100000 CPU: 48867.4, 0.0234366/step Wall: 48867.4, 0.0234366/step, 25.3897 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100000 6499.7716 12290.7996 5042.0647 249.4429 -113488.9382 1234.4233 1.5521 0.0000 35475.2620 -52695.6220 310.8122 -88170.8841 -52513.6725 311.1484 -11827.4506 308.4823 454707.8298 39.3873 39.4899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100000 WRITING COORDINATES TO DCD FILE AT STEP 2100000 WRITING COORDINATES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART VELOCITIES SMD 2100100 -23.0814 -3.43052 -15.8885 0 -0 18.4437 PRESSURE: 2100100 -11682.7 116.699 173.936 116.699 -12256.1 -450.116 170.8 -455.202 -14229.2 GPRESSURE: 2100100 502.508 70.3966 -60.6396 5.58478 51.7611 -66.529 191.26 -223.31 -1911.94 PRESSAVG: 2100100 829.434 29.6941 121.271 29.6941 414.61 -50.4178 122.781 -61.5996 -1224.54 GPRESSAVG: 2100100 830.391 16.4857 115.695 46.8548 404.706 -50.8189 109.114 -50.0468 -1222.88 ENERGY: 2100100 6536.3041 12353.0291 5028.9350 238.6419 -112901.5442 971.0110 2.2060 0.0000 35123.1053 -52648.3117 307.7268 -87771.4170 -52465.5256 310.4389 -12722.6758 -452.5567 455458.9902 6.5008 4.0739 SMD 2100200 -22.794 -3.82011 -16.0695 0 -0 30.9519 PRESSURE: 2100200 -10994.5 -319.202 -19.5251 -319.202 -11898 197.094 -24.0333 195.153 -13011.9 GPRESSURE: 2100200 903.908 -91.1126 18.7117 -247.925 529.257 244.266 81.2312 276.967 -927.504 PRESSAVG: 2100200 827.323 2.05751 56.4284 2.05751 322.909 -72.1608 47.725 -74.9327 -1198.2 GPRESSAVG: 2100200 829.106 2.90615 67.4755 0.506083 324.653 -71.6654 65.2318 -83.3887 -1205.28 ENERGY: 2100200 6498.1669 12285.4257 5085.0972 239.3511 -113144.7280 900.5622 1.7575 0.0000 35409.3477 -52725.0198 310.2347 -88134.3675 -52537.8059 309.8033 -11968.1151 168.5536 454382.3897 -15.9901 -17.1743 LDB: ============= START OF LOAD BALANCING ============== 48916.5 LDB: ============== END OF LOAD BALANCING =============== 48916.5 SMD 2100300 -22.6633 -4.00971 -15.7404 0 -0 8.01779 PRESSURE: 2100300 -10622.1 186.896 142.688 186.896 -11832.6 -78.0843 140.382 -82.334 -13653.4 GPRESSURE: 2100300 1055.48 87.0946 124.469 159.25 290.438 166.133 109.379 -63.0416 -1510.11 PRESSAVG: 2100300 950.498 -1.81904 91.481 -1.81904 294.21 -36.074 88.5975 -40.8154 -1223.46 GPRESSAVG: 2100300 946.237 6.83768 74.7493 -7.23415 298.101 -44.7012 85.7771 -34.0655 -1221.92 ENERGY: 2100300 6475.2616 12120.9635 5007.4681 254.8490 -113097.0887 958.5675 0.8418 0.0000 35495.8750 -52783.2622 310.9928 -88279.1373 -52597.8420 310.5163 -12036.0601 -54.7305 455187.8653 7.0842 7.4728 LDB: ============= START OF LOAD BALANCING ============== 48918.9 LDB: TIME 48918.9 LOAD: AVG 1.53968 MAX 1.61896 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25631 LDB: TIME 48918.9 LOAD: AVG 1.53968 MAX 1.61288 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25631 LDB: ============== END OF LOAD BALANCING =============== 48918.9 SMD 2100400 -23.0748 -3.93853 -15.8352 0 -0 14.5332 PRESSURE: 2100400 -11235.7 -67.8522 -360.802 -67.8522 -11808.2 213.089 -373.874 202.589 -13376.7 GPRESSURE: 2100400 746.532 -84.8719 -243.449 -38.0778 717.286 242.742 -370.219 297.068 -1273.19 PRESSAVG: 2100400 832.538 -75.27 13.8233 -75.27 370.565 5.85375 5.75348 -1.64635 -1216.6 GPRESSAVG: 2100400 835.094 -74.4201 34.6462 -74.294 372.409 13.8076 -1.44462 -3.61069 -1214.83 ENERGY: 2100400 6412.4647 12227.7367 5038.7414 229.6563 -113344.7639 1201.3764 1.7159 0.0000 35420.2826 -52812.7899 310.3305 -88233.0725 -52621.6392 309.5840 -12140.1867 63.5442 455377.6139 -4.4987 -2.4433 SMD 2100500 -23.5414 -3.64988 -16.1153 0 -0 33.9253 PRESSURE: 2100500 -11344.4 -23.4341 63.232 -23.4341 -11718.8 34.677 61.7907 23.0154 -12938.3 GPRESSURE: 2100500 900.463 -50.3534 93.6855 126.746 545.916 86.3379 66.0062 -55.4665 -816.251 PRESSAVG: 2100500 819.557 -2.88903 -2.78578 -2.88903 481.586 -29.3408 -9.93033 -43.5463 -1249.36 GPRESSAVG: 2100500 829.761 -7.77383 -15.4683 -1.35879 469.9 -30.7753 -1.73532 -53.1667 -1246.51 ENERGY: 2100500 6449.0092 12275.7548 5111.7624 253.2628 -113252.2263 1240.5574 1.1089 0.0000 35118.9168 -52801.8540 307.6901 -87920.7708 -52613.6930 308.9968 -12000.4988 210.0425 455098.4699 17.2611 17.7178 SMD 2100600 -23.8527 -3.35547 -16.1995 0 -0 39.7065 PRESSURE: 2100600 -11327.2 -144.339 176.687 -144.339 -12390.3 -293.467 180.982 -302.707 -13306.4 GPRESSURE: 2100600 895.524 -7.26838 131.557 38.3183 252.976 -345.373 135.054 -125.969 -1201.04 PRESSAVG: 2100600 816.043 -48.4206 68.3713 -48.4206 396.126 4.64075 68.1992 -7.60344 -1190.3 GPRESSAVG: 2100600 816.716 -31.1091 57.2821 -53.1605 402.308 5.07295 70.9958 -9.47817 -1196.22 ENERGY: 2100600 6477.4365 12252.0305 5061.9230 259.7809 -113509.4610 1210.2141 0.8231 0.0000 35521.8843 -52725.3687 311.2207 -88247.2530 -52537.5741 310.8283 -12341.3008 -17.5124 455005.6222 7.2882 7.6018 SMD 2100700 -23.8249 -3.22084 -15.7726 0 -0 9.97678 PRESSURE: 2100700 -11798.7 68.5265 -95.6638 68.5265 -12446.4 -127.489 -84.6676 -130.419 -13478.8 GPRESSURE: 2100700 338.456 150.397 6.68941 214.84 -19.1662 -29.8375 -93.2348 -15.5529 -1318.08 PRESSAVG: 2100700 796.608 -32.0362 102.303 -32.0362 357.409 -51.9414 110.704 -57.162 -1228.17 GPRESSAVG: 2100700 797.49 -33.8808 123.637 -28.4532 356.854 -51.0699 103.68 -49.2846 -1230.62 ENERGY: 2100700 6522.1859 12389.2155 5063.0448 239.1405 -113033.0142 851.4328 1.2069 0.0000 35245.1534 -52721.6344 308.7961 -87966.7878 -52539.6704 310.8725 -12574.6133 -332.9287 456011.0061 -24.7173 -25.4257 SMD 2100800 -23.5003 -3.13125 -15.729 0 -0 6.88151 PRESSURE: 2100800 -11203 -528.039 -14.8379 -528.039 -12084.8 -63.4171 4.52267 -71.5536 -13478.8 GPRESSURE: 2100800 918.631 -255.172 96.0012 -367.234 210.982 170.434 -54.4083 -67.0772 -1305.31 PRESSAVG: 2100800 781.526 -8.55226 137.255 -8.55226 299.99 15.9511 152.006 11.4085 -1060.21 GPRESSAVG: 2100800 767.846 -21.6348 121.727 -19.663 303.516 20.056 149.87 5.79678 -1055.84 ENERGY: 2100800 6504.8312 12241.2270 5007.3305 239.0613 -113237.0544 1034.2960 1.4447 0.0000 35468.1419 -52740.7218 310.7498 -88208.8637 -52544.6175 310.2463 -12255.5480 -58.5663 455986.1125 7.1034 5.1740 SMD 2100900 -23.108 -2.91396 -15.7734 0 -0 9.89479 PRESSURE: 2100900 -11237.2 -324.419 270.151 -324.419 -11706.3 -177.902 271.92 -190.098 -12947 GPRESSURE: 2100900 921.347 -205.985 294.578 77.0174 525.142 -83.4275 118.121 75.2704 -985.528 PRESSAVG: 2100900 885.753 -52.1233 80.0628 -52.1233 305.775 47.199 91.2052 36.252 -1137.06 GPRESSAVG: 2100900 889.491 -55.8116 83.2551 -41.6104 306.275 42.1195 91.2811 42.1425 -1135.76 ENERGY: 2100900 6465.3737 12190.0440 5118.0415 255.6482 -113386.0869 1289.1057 0.5410 0.0000 35327.3869 -52739.9459 309.5166 -88067.3327 -52559.3160 310.3085 -11963.4949 153.6535 455113.2728 18.1559 20.0027 SMD 2101000 -23.1094 -2.5331 -15.836 0 -0 14.1743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2101000 -11187.8 192.205 212.928 192.205 -11559.1 -259.466 217.431 -269.271 -13258.3 GPRESSURE: 2101000 734.723 9.66064 152.169 258.101 704.729 -209.965 163.061 -183.153 -1183.44 PRESSAVG: 2101000 817.274 -7.80185 235.945 -7.80185 239.495 88.7642 236.895 76.6654 -1093.05 GPRESSAVG: 2101000 816.667 -1.75598 237.087 -6.97264 239.792 88.8628 237.824 69.7686 -1093.11 TIMING: 2101000 CPU: 48890.6, 0.0232373/step Wall: 48890.6, 0.0232373/step, 25.1673 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2101000 6403.5013 12329.8957 5077.6075 243.7591 -113602.1665 1368.9988 0.2803 0.0000 35371.3691 -52806.7546 309.9019 -88178.1237 -52614.3410 310.0481 -12001.7358 85.3369 455094.9915 -12.0927 -12.2168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2101000 WRITING COORDINATES TO DCD FILE AT STEP 2101000 WRITING COORDINATES TO RESTART FILE AT STEP 2101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2101000 FINISHED WRITING RESTART VELOCITIES SMD 2101100 -23.4137 -2.26457 -15.4774 0 0 -10.8142 PRESSURE: 2101100 -11520.6 -143.635 157.792 -143.635 -11509.8 143.286 156.334 132.572 -13082.8 GPRESSURE: 2101100 567.108 -145.867 212.409 -96.8427 666.153 -6.57954 94.7721 -43.2973 -1109.9 PRESSAVG: 2101100 714.198 -15.3203 212.631 -15.3203 453.382 32.2274 213.953 21.3117 -1127.04 GPRESSAVG: 2101100 727.952 -19.3687 209.346 -15.9606 446.152 35.1345 207.975 28.4749 -1129.67 ENERGY: 2101100 6439.6885 12151.5454 5020.6636 227.1864 -113131.4310 1076.4751 0.6985 0.0000 35442.8867 -52772.2868 310.5285 -88215.1735 -52579.0315 309.9216 -12037.7134 41.1222 455693.2083 13.5130 14.8125 SMD 2101200 -23.8082 -1.69298 -15.1187 0 0 -35.8029 PRESSURE: 2101200 -11958.2 -65.3865 -124.268 -65.3865 -12211.2 10.0268 -119.378 -11.5774 -13471.4 GPRESSURE: 2101200 117.219 -231.445 105.347 -144.475 -56.7481 276.775 -33.1041 20.4521 -1349.1 PRESSAVG: 2101200 710.086 -3.19471 103.122 -3.19471 504.184 92.6678 101.213 75.1451 -1259.83 GPRESSAVG: 2101200 694.193 3.62721 106.767 -11.226 500.701 90.8389 116.311 72.112 -1253.88 ENERGY: 2101200 6524.6380 12297.8293 5107.7249 251.0822 -113307.3602 1261.2054 0.5991 0.0000 34976.3357 -52887.9456 306.4409 -87864.2813 -52702.8562 309.2909 -12546.9078 -429.5421 456088.1939 -15.1881 -19.6613 SMD 2101300 -23.1286 -1.52035 -14.8581 0 0 -53.9816 PRESSURE: 2101300 -11177.6 48.2784 -256.639 48.2784 -11329.4 138.805 -254.864 129.476 -12995.9 GPRESSURE: 2101300 1194.61 -106.378 -67.4732 67.2058 1115.92 402.281 147.234 329.775 -795.387 PRESSAVG: 2101300 699.548 -60.2175 98.2919 -60.2175 420.597 4.9224 99.4965 -6.7968 -1069.22 GPRESSAVG: 2101300 710.178 -65.6263 98.8492 -57.951 436.879 11.5378 96.2365 -9.87778 -1071.84 ENERGY: 2101300 6379.1334 12178.8180 5040.2252 260.8846 -113470.4156 1400.9096 0.2911 0.0000 35346.3423 -52863.8114 309.6827 -88210.1537 -52669.0298 308.8515 -11834.3188 505.0483 455728.2365 16.9739 25.0737 SMD 2101400 -22.8453 -1.34846 -15.0239 0 0 -42.527 PRESSURE: 2101400 -11208.9 -79.8637 303.483 -79.8637 -11868.8 295.986 299.821 289.582 -13378.6 GPRESSURE: 2101400 924.137 -119.001 273.742 -85.1445 349.499 81.3293 172.71 108.65 -1285.2 PRESSAVG: 2101400 718.429 -44.186 107.086 -44.186 357.599 99.5417 107.247 91.5301 -1104.65 GPRESSAVG: 2101400 709.206 -47.3504 109.924 -37.7763 350.976 83.8461 91.1847 91.6086 -1104.58 ENERGY: 2101400 6384.5119 12225.3034 5023.6386 236.6901 -113316.3260 1284.3956 0.1499 0.0000 35296.8046 -52864.8319 309.2486 -88161.6365 -52678.0950 309.3107 -12152.0947 -3.8563 456643.9042 -9.5399 -14.8001 SMD 2101500 -23.2694 -1.30107 -14.8952 0 0 -51.5395 PRESSURE: 2101500 -11727.4 154.747 136.206 154.747 -11340.9 -68.8621 119.018 -74.4818 -13136.8 GPRESSURE: 2101500 839.956 176.572 129.738 21.659 1038.6 25.1292 -6.66969 166.979 -1017.58 PRESSAVG: 2101500 799.9 -40.2666 178.31 -40.2666 445.079 117.937 168.935 111.143 -1304.62 GPRESSAVG: 2101500 807.391 -33.0893 174.857 -39.1182 444.411 119.144 176.898 117.002 -1308.47 ENERGY: 2101500 6389.4673 12244.6721 5093.4966 249.6928 -113777.1059 1476.1754 0.9079 0.0000 35360.1742 -52962.5194 309.8039 -88322.6937 -52772.9588 309.6730 -12068.3643 286.9897 454405.3851 -19.8819 -18.8911 SMD 2101600 -23.2257 -1.76898 -14.9225 0 0 -49.7154 PRESSURE: 2101600 -11481.8 -512.724 321.987 -512.724 -11609.8 494.587 309.913 487.1 -13550.7 GPRESSURE: 2101600 852.92 -442.061 226.501 -428.043 817.63 365.689 67.9381 392.1 -1342.42 PRESSAVG: 2101600 807.178 -72.5062 173.344 -72.5062 461.864 198.547 159.438 192.063 -1235.98 GPRESSAVG: 2101600 806.516 -70.4297 171.889 -77.1331 460.464 207.86 164.24 198.475 -1235.08 ENERGY: 2101600 6340.8516 12213.8093 5076.3870 248.1558 -113521.2942 1466.0021 0.8539 0.0000 35215.2422 -52959.9923 308.5341 -88175.2345 -52765.1012 309.7657 -12214.0985 109.3754 455429.1743 11.0211 10.6332 SMD 2101700 -23.3381 -1.96557 -14.84 0 0 -55.5149 PRESSURE: 2101700 -11219.4 -94.7244 241.493 -94.7244 -12316.6 -27.8048 228.132 -36.0284 -14070.6 GPRESSURE: 2101700 707.618 12.1977 195.341 18.8159 219.132 50.108 141.957 -119.521 -1974.62 PRESSAVG: 2101700 811.918 -70.0356 104.939 -70.0356 420.593 126.553 94.0199 120.64 -1192.91 GPRESSAVG: 2101700 804.528 -68.9917 109.706 -55.6628 416.584 123.07 91.745 113.914 -1193.3 ENERGY: 2101700 6391.0222 12155.6700 5068.5041 262.2397 -113200.4267 1131.9647 0.6968 0.0000 35194.6751 -52995.6542 308.3539 -88190.3293 -52811.7999 308.4729 -12535.5477 -349.2887 455939.5727 13.2012 9.2698 SMD 2101800 -23.0442 -2.27098 -15.274 0 0 -25.4296 PRESSURE: 2101800 -11369.3 -77.2699 292.013 -77.2699 -12338.4 99.3813 267.242 89.9851 -13345.2 GPRESSURE: 2101800 700.358 186.91 363.875 -226.449 80.1289 90.1293 280.746 195.779 -1423.66 PRESSAVG: 2101800 853.171 -37.8472 164 -37.8472 306.84 108.55 147.191 97.1071 -1141.99 GPRESSAVG: 2101800 854.8 -37.7099 169.565 -39.1961 311.804 112.997 153.837 100.995 -1144.05 ENERGY: 2101800 6426.3769 12070.5486 5067.9230 267.2958 -113446.2060 1309.6246 1.8471 0.0000 35356.0593 -52946.5307 309.7678 -88302.5900 -52767.2621 309.1655 -12350.9729 -214.3895 454755.1904 6.0080 7.5193 SMD 2101900 -22.8205 -2.474 -15.5234 0 0 -8.16988 PRESSURE: 2101900 -11295.6 85.2659 344.541 85.2659 -11961.6 -138.229 325.332 -142.05 -12781.6 GPRESSURE: 2101900 723.479 200.257 563.425 112.314 219.748 41.9956 382.238 -38.0002 -813.647 PRESSAVG: 2101900 794.946 47.7882 168.935 47.7882 373.371 64.6386 147.359 57.7773 -1212.51 GPRESSAVG: 2101900 808.619 47.4103 162.039 21.2895 370.971 62.9591 158.464 51.0922 -1211.75 ENERGY: 2101900 6373.9693 12165.7737 5115.0459 254.5743 -113434.4373 1299.9738 0.9693 0.0000 35265.6237 -52958.5072 308.9755 -88224.1310 -52766.9567 309.3276 -12012.9275 43.1937 455953.2779 -14.7305 -10.7207 SMD 2102000 -22.9765 -2.29842 -15.7514 0 -0 7.60156 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2102000 -11410.1 155.568 34.435 155.568 -11929 -14.3104 8.88269 -20.2687 -12945.4 GPRESSURE: 2102000 994.326 71.5881 154.653 215.113 323.884 75.1382 35.2771 46.3658 -640.933 PRESSAVG: 2102000 700.797 2.98654 209.265 2.98654 395.554 59.1028 188.511 53.5775 -1095.3 GPRESSAVG: 2102000 696.402 -10.616 210.825 19.9698 393.231 53.7775 166.756 53.7507 -1085.03 TIMING: 2102000 CPU: 48913.8, 0.0231338/step Wall: 48913.8, 0.0231338/step, 25.0487 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2102000 6361.6411 12180.8408 5073.6216 253.0203 -113316.0008 1231.3387 1.3608 0.0000 35204.6699 -53009.5076 308.4414 -88214.1775 -52820.7189 308.6466 -12094.8441 225.7592 456810.9287 0.3489 1.5347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2102000 WRITING COORDINATES TO DCD FILE AT STEP 2102000 WRITING COORDINATES TO RESTART FILE AT STEP 2102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2102000 FINISHED WRITING RESTART VELOCITIES SMD 2102100 -23.0363 -2.28817 -15.4259 0 0 -15.0851 PRESSURE: 2102100 -11860.2 -173.918 258.811 -173.918 -11953.3 35.5908 225.998 40.594 -13311 GPRESSURE: 2102100 675.403 -44.6988 212.766 -94.0149 429.297 -47.4254 90.6806 -25.8764 -1029.71 PRESSAVG: 2102100 862.573 78.1578 53.0361 78.1578 401.695 98.2923 22.341 98.3033 -1214.23 GPRESSAVG: 2102100 857.879 84.5621 43.5324 75.3685 398.703 91.9153 27.2544 102.458 -1220.97 ENERGY: 2102100 6408.5927 12140.8581 5095.3179 256.8831 -113617.7024 1624.5824 2.1119 0.0000 35037.9269 -53051.4295 306.9805 -88089.3564 -52872.1635 308.3949 -12374.8446 24.9957 456192.5769 16.6778 11.8713 SMD 2102200 -23.1533 -2.18751 -14.9634 0 0 -47.2845 PRESSURE: 2102200 -11793.4 243.769 -42.8824 243.769 -12366.8 -321.572 -66.624 -318.841 -12986.6 GPRESSURE: 2102200 248.744 146.701 21.3896 131.291 -89.2353 -214.365 -11.8721 -78.4935 -1221.44 PRESSAVG: 2102200 657.035 15.4906 191.015 15.4906 390.355 3.24877 158.65 6.60501 -1033.39 GPRESSAVG: 2102200 652.861 19.0298 203.547 12.8576 388.322 20.7935 164.071 2.24544 -1033.18 ENERGY: 2102200 6342.2274 12185.7142 5110.9086 257.2462 -113169.2890 1016.7109 1.2716 0.0000 35167.7845 -53087.4257 308.1183 -88255.2101 -52893.9015 307.7329 -12382.2594 -353.9758 457846.2673 4.6664 2.6674 SMD 2102300 -23.3312 -2.08879 -15.0371 0 0 -42.2341 PRESSURE: 2102300 -11628.4 533.213 212.622 533.213 -11973.4 -132.266 192.412 -135.257 -13158.1 GPRESSURE: 2102300 641.694 198.363 184.298 73.9341 223.387 -117.402 146.014 126.081 -1180.55 PRESSAVG: 2102300 747.191 129.739 222.934 129.739 267.937 -59.6202 199.225 -58.3103 -1054.99 GPRESSAVG: 2102300 748.604 126.04 217.732 126.998 278.595 -66.8712 196.972 -56.6515 -1054.33 ENERGY: 2102300 6308.9931 12270.6736 5071.7479 240.1940 -113370.2465 1279.9424 1.0888 0.0000 35095.1581 -53102.4486 307.4819 -88197.6067 -52917.4816 307.6898 -12253.3010 -105.1558 457119.7020 -13.2862 -9.0450 SMD 2102400 -23.1512 -2.22334 -15.5558 0 0 -6.27013 PRESSURE: 2102400 -11387.5 25.1622 132.336 25.1622 -11556.6 -207.326 106.92 -220.78 -13124.1 GPRESSURE: 2102400 698.882 -14.3241 114.804 10.3814 829.014 3.25463 204.982 -127.833 -894.175 PRESSAVG: 2102400 685.573 55.3818 235.192 55.3818 472.45 10.0237 209.82 2.67908 -1071.74 GPRESSAVG: 2102400 695.328 64.3491 238.177 46.7644 468.166 11.9436 216.434 2.57221 -1074.36 ENERGY: 2102400 6397.8219 12241.1256 5036.8397 271.4549 -113431.6727 1437.0605 1.8855 0.0000 34921.6944 -53123.7903 305.9622 -88045.4847 -52948.7651 307.8153 -12022.7106 211.2403 456563.1536 28.7601 29.7128 SMD 2102500 -22.8504 -2.71329 -15.6561 0 -0 0.63243 PRESSURE: 2102500 -12117 -71.0967 173.126 -71.0967 -11963 -249.021 157.854 -264.533 -13513.5 GPRESSURE: 2102500 345.216 -36.1416 260.449 37.1226 289.068 158.668 115.613 -43.5051 -1461.51 PRESSAVG: 2102500 777.798 -55.2265 183.832 -55.2265 389.017 -63.8227 160.63 -78.4355 -1134.58 GPRESSAVG: 2102500 774.469 -50.9758 172.591 -40.7657 390.271 -70.5569 163.13 -65.3575 -1137.32 ENERGY: 2102500 6434.9615 12210.0483 5018.5229 257.0295 -113343.1868 1201.1131 1.5183 0.0000 35208.7657 -53011.2276 308.4773 -88219.9932 -52834.9038 308.7179 -12531.1817 -275.7403 457520.1763 10.7464 9.1414 SMD 2102600 -22.8393 -2.88555 -15.7137 0 -0 4.56321 PRESSURE: 2102600 -11149.1 411.852 344.322 411.852 -11443.8 -583.323 327.743 -594.283 -12863.1 GPRESSURE: 2102600 1210.77 247.778 359.45 246.372 827.747 -400.693 324.892 -216.138 -903.932 PRESSAVG: 2102600 830.883 56.971 193.863 56.971 381.092 -70.6935 176.732 -86.9021 -1234.04 GPRESSAVG: 2102600 829.464 59.2042 200.939 51.9469 375.83 -64.5264 169.271 -91.615 -1232.44 ENERGY: 2102600 6366.1701 12234.8352 5083.1976 261.4455 -113405.3263 1504.7259 0.8019 0.0000 34878.0444 -53076.1057 305.5797 -87954.1501 -52892.9977 308.0101 -11818.6472 378.1947 456715.0557 -7.3564 -9.0493 SMD 2102700 -22.9231 -3.15529 -15.5802 0 0 -4.78145 PRESSURE: 2102700 -11723.4 337.171 248.24 337.171 -12632.4 9.71074 232.136 4.41293 -13752.1 GPRESSURE: 2102700 489.786 63.5854 245.123 139.654 -2.55358 37.7606 211.156 85.6454 -1522.11 PRESSAVG: 2102700 892.362 112.991 125.92 112.991 360.502 -124.619 108.51 -136.011 -1199.47 GPRESSAVG: 2102700 882.149 92.2486 124.672 114.814 369.284 -124.183 107.768 -144.633 -1200.99 ENERGY: 2102700 6487.2812 12165.5769 5113.5369 247.1288 -113700.0748 1392.0525 1.2440 0.0000 35176.8561 -53116.3985 308.1977 -88293.2546 -52932.5402 308.0653 -12702.6349 -344.9604 457164.3835 17.7968 16.8134 SMD 2102800 -23.2296 -3.19782 -15.8008 0 -0 10.4799 PRESSURE: 2102800 -10589.7 232.697 63.54 232.697 -11423.5 -174.806 50.7797 -183.18 -13210.4 GPRESSURE: 2102800 1469 132.198 -41.376 445.506 1016.47 48.2629 -48.7431 12.7679 -1011.87 PRESSAVG: 2102800 879.663 186.254 80.8034 186.254 324.765 29.3183 66.1613 23.0447 -1187.17 GPRESSAVG: 2102800 877.268 200.869 86.4139 184.587 324.652 34.698 60.2411 21.6259 -1183.06 ENERGY: 2102800 6351.7829 12132.1629 5037.7315 263.6157 -113371.7817 1426.7351 1.3757 0.0000 35006.4480 -53151.9300 306.7047 -88158.3780 -52969.6871 307.7006 -11741.2167 491.2015 457060.9188 5.7529 6.2868 SMD 2102900 -23.8992 -3.0039 -15.9137 0 -0 18.2533 PRESSURE: 2102900 -10696.6 120.629 452.043 120.629 -11655 147.601 424.298 143.4 -12824.9 GPRESSURE: 2102900 1016.19 -19.7646 144.016 62.5388 411.546 253.648 112.221 375.361 -992.778 PRESSAVG: 2102900 825.799 41.401 145.777 41.401 451.831 -43.0634 125.769 -49.8237 -1291.42 GPRESSAVG: 2102900 826.442 42.466 138.384 53.4869 442.579 -46.3121 133.345 -44.8152 -1288.85 ENERGY: 2102900 6337.6270 12131.5490 5061.6747 248.4045 -113275.2575 1227.1877 2.0795 0.0000 35044.9212 -53221.8139 307.0418 -88266.7351 -53037.6162 307.3670 -11725.5036 144.9874 456514.0271 -4.5980 -6.6094 SMD 2103000 -24.4333 -2.74824 -15.8572 0 -0 14.2554 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2103000 -11187.5 291.68 272.446 291.68 -11311.6 -90.1561 259.945 -122.46 -13144.6 GPRESSURE: 2103000 629.026 38.5272 386.956 125.566 586.837 -51.3343 25.3212 -157.813 -1274.13 PRESSAVG: 2103000 768.753 52.6467 88.5579 52.6467 463.99 59.1072 66.7868 42.1391 -1214.16 GPRESSAVG: 2103000 774.379 44.681 91.2629 49.4122 470.022 60.7391 71.3258 35.0515 -1207.72 TIMING: 2103000 CPU: 48936.9, 0.0231616/step Wall: 48936.9, 0.0231616/step, 25.0724 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2103000 6422.0762 12130.4694 5053.5637 248.9741 -113440.5938 1293.6650 3.4690 0.0000 35008.8775 -53279.4989 306.7260 -88288.3764 -53094.1314 307.1407 -11881.2202 -19.4230 456018.6641 6.1941 12.2280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2103000 WRITING COORDINATES TO DCD FILE AT STEP 2103000 WRITING COORDINATES TO RESTART FILE AT STEP 2103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2103000 FINISHED WRITING RESTART VELOCITIES SMD 2103100 -24.3101 -2.92585 -15.8694 0 -0 15.0363 PRESSURE: 2103100 -11003.8 210.66 -74.695 210.66 -11506.7 -276.338 -98.7472 -294.462 -12968.5 GPRESSURE: 2103100 1184.69 197.068 120.485 0.621551 685.095 -253.69 -84.7904 -166.477 -1032.38 PRESSAVG: 2103100 732.794 20.2948 97.973 20.2948 460.623 -61.0432 76.0911 -83.3093 -1221.61 GPRESSAVG: 2103100 742.444 25.1151 111.274 12.1765 466.974 -68.1636 73.5568 -79.6377 -1224.09 ENERGY: 2103100 6294.9713 12090.8248 5036.1989 251.2325 -113050.3117 956.9266 2.0669 0.0000 35022.9593 -53395.1315 306.8494 -88418.0908 -53211.9635 307.6302 -11826.3254 279.1349 456007.7832 -9.3991 -4.8899 SMD 2103200 -24.415 -2.93591 -15.9055 0 -0 17.4719 PRESSURE: 2103200 -11630.9 -66.1794 -57.7864 -66.1794 -12244.6 -48.202 -67.1016 -68.8691 -13347.9 GPRESSURE: 2103200 591.719 112.648 155.813 79.3782 320.024 -85.9413 160.203 22.8906 -1290.94 PRESSAVG: 2103200 758.422 183.416 60.3055 183.416 379.842 -7.15709 48.5035 -31.4812 -1173.67 GPRESSAVG: 2103200 749.56 182.275 60.0113 183.934 381.662 0.212435 46.6997 -34.7669 -1178.22 ENERGY: 2103200 6357.2484 12198.8639 5077.1417 242.3246 -113419.3537 1192.9248 1.5167 0.0000 34985.6205 -53363.7132 306.5222 -88349.3338 -53180.0654 307.0705 -12407.8148 -126.3996 456382.9356 -11.8034 -15.6651 SMD 2103300 -24.3506 -3.15864 -15.4291 0 0 -15.6969 PRESSURE: 2103300 -12313.5 179.036 -387.916 179.036 -11775.4 322.725 -383.738 294.326 -14050.4 GPRESSURE: 2103300 162.478 -27.6459 -46.3557 235.371 579.914 42.1242 -285.243 74.6924 -1780.83 PRESSAVG: 2103300 696.867 58.4194 6.83225 58.4194 534.424 125.672 2.241 102.621 -1252.5 GPRESSAVG: 2103300 693.111 73.6863 -3.84499 55.3158 527.503 112.057 -12.3776 112.081 -1248.68 ENERGY: 2103300 6403.7356 12271.2945 5089.2718 255.4594 -113436.7863 1083.3317 2.0476 0.0000 35042.8798 -53288.7660 307.0239 -88331.6458 -53100.8856 307.0596 -12713.0998 -346.1466 457255.5669 -7.0694 -9.3542 SMD 2103400 -24.595 -3.02105 -15.1645 0 0 -34.1477 PRESSURE: 2103400 -10503 -50.1888 -443.618 -50.1888 -11610.6 321.281 -421.777 289.805 -13367.8 GPRESSURE: 2103400 1108 84.6298 -361.989 128.984 589.612 108.185 -215.921 50.4142 -1285.3 PRESSAVG: 2103400 770.393 -11.0474 -46.4662 -11.0474 454.3 54.707 -37.768 26.9544 -1255.8 GPRESSAVG: 2103400 765.961 -22.8364 -48.3743 -0.670085 450.981 63.3079 -29.839 7.34664 -1260.36 ENERGY: 2103400 6343.4764 12231.1018 5054.7565 244.0583 -113623.6660 1436.5362 2.4289 0.0000 35072.0924 -53239.2153 307.2799 -88311.3078 -53055.2082 307.5367 -11827.1317 137.4403 457845.3759 -10.3692 -14.4735 SMD 2103500 -24.2118 -3.09099 -15.5394 0 0 -8.17213 PRESSURE: 2103500 -11173.5 18.124 131.761 18.124 -11969 157.237 135.429 137.159 -13199.6 GPRESSURE: 2103500 722.78 23.1071 169.011 108.772 302.668 42.7787 50.2487 -44.3377 -1168.94 PRESSAVG: 2103500 880.12 6.61857 -7.55148 6.61857 322.425 47.8348 4.95139 22.4144 -1224.98 GPRESSAVG: 2103500 882.955 0.754794 3.42807 2.02248 332.433 52.0899 -0.759082 44.603 -1231.22 ENERGY: 2103500 6369.5362 12252.4450 5088.5067 250.5441 -113339.5727 1247.7033 2.3822 0.0000 35018.4790 -53109.9763 306.8101 -88128.4553 -52927.3818 308.0868 -12114.0305 -47.8295 457093.0599 -7.4798 -5.2782 SMD 2103600 -24.106 -3.20526 -16.2337 0 -0 39.9976 PRESSURE: 2103600 -11550.7 -129.268 191.829 -129.268 -12261 -19.3539 196.24 -28.1089 -13825.4 GPRESSURE: 2103600 551.178 53.878 248.12 -178.153 59.6992 114.107 261.32 101.086 -1731.05 PRESSAVG: 2103600 886.788 113.841 98.0801 113.841 435.529 95.4039 101.32 83.8888 -1300.61 GPRESSAVG: 2103600 898.619 113.412 83.6489 105.129 432.39 93.7364 109.861 80.5914 -1292.82 ENERGY: 2103600 6376.4332 12257.9574 5072.8708 263.1985 -113567.9064 1304.4284 1.4598 0.0000 35163.1585 -53128.3997 308.0777 -88291.5582 -52939.3558 308.2963 -12545.7073 -373.3912 456677.0305 7.2354 12.7302 SMD 2103700 -24.0433 -2.93137 -16.6209 0 -0 66.8291 PRESSURE: 2103700 -11057.9 40.5948 77.5823 40.5948 -11819.3 -178.814 81.8777 -181.463 -12628.3 GPRESSURE: 2103700 1133.54 -129.129 149.766 -93.2369 577.279 -17.6109 277.43 -95.6045 -601.72 PRESSAVG: 2103700 811.133 0.151326 41.7506 0.151326 449.692 155.7 44.4802 152.427 -1145.46 GPRESSAVG: 2103700 809.084 7.58212 55.812 11.7605 453.174 149.324 39.8698 157.207 -1148.84 ENERGY: 2103700 6396.9583 12162.6017 5068.2152 224.0208 -113617.1562 1490.6577 0.5318 0.0000 35258.3384 -53015.8325 308.9116 -88274.1709 -52829.2000 309.0875 -11835.1734 369.6996 456232.0188 38.4542 37.8052 SMD 2103800 -24.2933 -2.7451 -16.3659 0 -0 49.0429 PRESSURE: 2103800 -11688.4 -232.65 -177.45 -232.65 -12131.7 143.277 -186.983 137.738 -13194.5 GPRESSURE: 2103800 732.862 59.8982 -237.262 -153.846 255.434 76.0818 -231.692 78.0905 -1209.06 PRESSAVG: 2103800 711.364 53.9223 -64.6414 53.9223 316.445 61.1437 -64.2951 56.729 -1121.38 GPRESSAVG: 2103800 717.953 43.731 -74.6339 61.6352 313.582 54.7694 -51.5806 44.1263 -1120.46 ENERGY: 2103800 6402.6412 12141.5411 5050.0354 259.5592 -113555.4696 1307.3723 0.8839 0.0000 35302.5991 -53090.8372 309.2994 -88393.4364 -52903.0626 308.9809 -12338.2278 -73.5891 456093.7848 -31.1912 -29.6404 SMD 2103900 -24.07 -2.87298 -15.872 0 -0 14.6617 PRESSURE: 2103900 -11615.7 183.751 100.07 183.751 -11607.2 185.339 89.2713 175.972 -13412 GPRESSURE: 2103900 1029.04 30.4965 85.1939 -20.5645 758.709 47.0313 33.9592 138.141 -1186.4 PRESSAVG: 2103900 730.647 56.535 -30.7768 56.535 461.892 143.409 -42.8029 134.143 -1196.15 GPRESSAVG: 2103900 726.646 64.0745 -23.4084 51.6544 458.789 154.582 -47.8427 134.326 -1195.66 ENERGY: 2103900 6422.2961 12270.8743 5079.2677 253.5735 -113689.1206 1540.6500 0.9654 0.0000 34989.3409 -53132.1528 306.5548 -88121.4937 -52944.8925 308.5997 -12211.6047 200.4510 455407.4362 -1.2035 -3.4079 SMD 2104000 -23.894 -2.82583 -15.8807 0 -0 15.1972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2104000 -11943.7 143.344 -111.98 143.344 -11770.4 -32.8371 -114.744 -46.6571 -13588.1 GPRESSURE: 2104000 694.003 113.334 -47.8517 115.962 697.78 61.456 -50.3223 84.6161 -1164.19 PRESSAVG: 2104000 789.419 140.365 -13.4476 140.365 453.185 44.8311 -18.0158 33.4177 -1167.29 GPRESSAVG: 2104000 789.903 144.982 -19.8685 126.705 443.765 44.1823 -7.64065 34.3754 -1162.2 TIMING: 2104000 CPU: 48960.2, 0.0232257/step Wall: 48960.2, 0.0232257/step, 25.1354 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2104000 6456.4972 12116.9021 5003.0758 245.8300 -113963.8589 1607.7240 1.6455 0.0000 35416.2214 -53115.9628 310.2949 -88532.1843 -52924.9828 308.8840 -12434.0899 75.8661 454550.6513 25.1028 23.8216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2104000 WRITING COORDINATES TO DCD FILE AT STEP 2104000 WRITING COORDINATES TO RESTART FILE AT STEP 2104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2104000 FINISHED WRITING RESTART VELOCITIES SMD 2104100 -23.8392 -2.61814 -16.1772 0 -0 35.7276 PRESSURE: 2104100 -10871.4 54.8872 164.403 54.8872 -11851 95.1535 159.653 93.4984 -13105.3 GPRESSURE: 2104100 986.143 40.8285 256.777 -5.86405 390.313 102.419 211.956 131.145 -826.603 PRESSAVG: 2104100 850.171 -70.6155 70.4538 -70.6155 408.117 44.3823 68.8072 36.4567 -1231.13 GPRESSAVG: 2104100 837.096 -71.8828 72.8102 -54.4373 420.81 46.1595 65.1923 41.4093 -1241.69 ENERGY: 2104100 6428.1767 12232.1249 5059.8281 251.2273 -113493.7627 1275.9146 0.2900 0.0000 35203.5675 -53042.6334 308.4318 -88246.2010 -52860.5562 309.2717 -11942.5821 183.2845 456263.4135 9.0511 5.4060 SMD 2104200 -23.6436 -3.06973 -16.3582 0 -0 48.2316 PRESSURE: 2104200 -11368.8 191.841 35.3975 191.841 -11487.5 -100.362 34.4986 -110.188 -13149.2 GPRESSURE: 2104200 850.065 161.513 50.0809 129.01 797.802 90.9123 -29.0704 132.375 -769.774 PRESSAVG: 2104200 740.007 122.761 157.774 122.761 528.571 60.5269 154.911 57.8679 -1190.09 GPRESSAVG: 2104200 751.93 105.73 165.637 120.02 528.31 68.1118 149 50.1204 -1192.17 ENERGY: 2104200 6359.3969 12141.4184 5010.7559 257.3368 -113788.1073 1595.7098 0.2952 0.0000 35388.2195 -53034.9748 310.0496 -88423.1943 -52846.3973 308.9201 -12001.8309 292.6980 455873.2679 26.1625 29.3579 LDB: ============= START OF LOAD BALANCING ============== 49009.2 LDB: ============== END OF LOAD BALANCING =============== 49009.2 SMD 2104300 -23.418 -3.69536 -16.0281 0 -0 25.2287 PRESSURE: 2104300 -11512.1 -378.174 112.104 -378.174 -11914.4 81.0613 124.01 73.0072 -13535.6 GPRESSURE: 2104300 855.504 -104.64 89.9867 -295.307 406.172 136.464 173.402 59.1335 -1553.18 PRESSAVG: 2104300 755.584 -7.63465 51.1148 -7.63465 422.275 174.857 57.8483 165.952 -1238.36 GPRESSAVG: 2104300 761.254 9.97839 34.8889 -3.90521 420.003 164.1 55.9506 173.977 -1235.09 ENERGY: 2104300 6470.7761 12187.8862 5059.0136 232.9789 -113573.3640 1440.2564 0.7225 0.0000 35170.9857 -53010.7446 308.1463 -88181.7303 -52830.9399 308.5306 -12320.6903 -97.1698 456465.1891 -20.1675 -17.9453 LDB: ============= START OF LOAD BALANCING ============== 49011.5 LDB: TIME 49011.5 LOAD: AVG 1.54756 MAX 1.5871 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26424 LDB: TIME 49011.5 LOAD: AVG 1.54756 MAX 1.5871 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26424 LDB: ============== END OF LOAD BALANCING =============== 49011.5 SMD 2104400 -23.3558 -4.12961 -16.1769 0 -0 35.4941 PRESSURE: 2104400 -11505.9 95.457 158.885 95.457 -11323.4 411.506 159.153 403.04 -12645.4 GPRESSURE: 2104400 570.854 25.5178 295.97 22.3876 811.163 191.602 277.341 248.552 -832.902 PRESSAVG: 2104400 714.767 7.40439 79.3484 7.40439 474.555 140.292 88.0729 133.818 -1213.81 GPRESSAVG: 2104400 711.755 -5.1853 91.5814 4.83712 470.794 139.776 93.2791 127.274 -1211.62 ENERGY: 2104400 6411.7472 12253.0359 5084.7125 259.1109 -113427.3140 1349.2943 1.1199 0.0000 35150.1354 -52918.1579 307.9636 -88068.2933 -52730.0699 309.1726 -11824.9081 183.0382 455851.2333 -8.1630 -9.6916 SMD 2104500 -23.005 -3.67276 -16.6911 0 -0 71.1524 PRESSURE: 2104500 -11152.8 -331.297 151.98 -331.297 -11593.5 6.49846 140.087 0.736377 -13211.2 GPRESSURE: 2104500 962.467 -18.6591 -19.3002 -264.183 600.725 -20.3498 29.8501 -50.0096 -1294.65 PRESSAVG: 2104500 700.417 -30.1423 93.449 -30.1423 485.543 110.619 88.5582 103.603 -1112.83 GPRESSAVG: 2104500 694.533 -21.5922 86.9424 -33.6344 486.863 119.351 79.7765 105.127 -1105.92 ENERGY: 2104500 6341.7497 12234.8052 5041.3379 261.5041 -113201.6282 1189.1946 1.3315 0.0000 35244.5281 -52887.1772 308.7906 -88131.7053 -52696.2520 308.7951 -11985.8370 89.5133 456255.0284 24.3763 25.1572 SMD 2104600 -23.2427 -3.62908 -16.6439 0 -0 67.8074 PRESSURE: 2104600 -11210.3 181.519 469.946 181.519 -12005.2 177.651 458.908 185.101 -13324.3 GPRESSURE: 2104600 632.497 261.419 274.335 30.8507 256.729 75.6685 314.036 154.956 -1424.96 PRESSAVG: 2104600 761.502 -76.4991 128.43 -76.4991 337.909 114.409 118.496 117.375 -1141.79 GPRESSAVG: 2104600 768.512 -77.5727 124.61 -82.61 337.494 113.243 124.346 118.974 -1142.1 ENERGY: 2104600 6439.3355 12252.1947 5058.3864 247.7763 -113038.6503 1131.3582 1.3871 0.0000 35086.8409 -52821.3713 307.4091 -87908.2121 -52637.8004 308.7508 -12179.9108 -178.5781 456874.3756 -14.1263 -12.0325 SMD 2104700 -22.7954 -3.13445 -16.2696 0 -0 41.7306 PRESSURE: 2104700 -11563.7 166.417 345.751 166.417 -11702.5 22.1889 332.498 31.5886 -12950.8 GPRESSURE: 2104700 749.961 56.0244 332.595 97.0344 548.839 -61.0924 364.551 38.1796 -991.107 PRESSAVG: 2104700 821.548 -51.6405 79.2729 -51.6405 468.528 105.376 62.9737 114.925 -1190.2 GPRESSAVG: 2104700 817.839 -50.394 90.1174 -56.6312 473.732 107.683 53.5522 115.281 -1196.94 ENERGY: 2104700 6366.6641 12278.9813 5050.7076 247.0858 -113254.1067 1136.8818 2.2754 0.0000 35400.7176 -52770.7932 310.1591 -88171.5107 -52582.0837 308.8470 -12072.3026 102.5643 456326.3854 33.2906 31.5424 SMD 2104800 -22.8892 -2.72654 -16.3065 0 -0 44.2232 PRESSURE: 2104800 -11847.6 399.296 166.801 399.296 -11726.1 -420.908 144.107 -424.24 -13420.5 GPRESSURE: 2104800 697.248 -66.0475 142.523 269.275 612.961 -181.192 109.256 -135.856 -1197.44 PRESSAVG: 2104800 607.991 -17.7912 126.04 -17.7912 397.885 28.9379 112.356 29.2577 -1105.56 GPRESSAVG: 2104800 609.447 -20.7326 128.908 -4.2164 395.568 19.0509 122.334 34.2581 -1094.71 ENERGY: 2104800 6399.4355 12342.7750 5089.1595 242.1835 -113414.2781 1276.5496 1.9416 0.0000 35335.2220 -52727.0115 309.5852 -88062.2335 -52535.4715 310.0350 -12331.3855 37.5910 456112.3927 -33.2280 -29.8998 SMD 2104900 -22.9264 -2.6135 -16.0546 0 -0 26.6535 PRESSURE: 2104900 -11638.3 303.633 -106.789 303.633 -12043.9 -500.565 -133.74 -507.878 -13320.4 GPRESSURE: 2104900 702.343 176.084 -148.341 81.3424 520.132 -111.657 -108.004 -74.9106 -927.004 PRESSAVG: 2104900 792.869 -8.39825 44.2157 -8.39825 417.23 29.3617 18.7153 21.0918 -1115.34 GPRESSAVG: 2104900 792.656 0.236742 41.1653 -9.05552 412.255 30.0189 16.0437 13.7098 -1118.93 ENERGY: 2104900 6547.5158 12183.4143 5053.3844 246.6394 -113446.8494 1309.4255 2.7020 0.0000 35335.3526 -52768.4154 309.5864 -88103.7679 -52590.4917 310.0596 -12334.2058 98.4902 455079.2452 31.5851 28.6617 SMD 2105000 -22.71 -2.13418 -15.0945 0 0 -40.1236 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2105000 -11584.7 96.3452 281.703 96.3452 -11961.3 -201.23 265.76 -207.234 -13671.3 GPRESSURE: 2105000 846.407 82.5464 139.774 -91.8224 526.931 -59.7404 150.702 31.8615 -1037.97 PRESSAVG: 2105000 808.46 87.6882 83.3402 87.6882 367.282 46.6475 62.9743 34.4321 -1069.26 GPRESSAVG: 2105000 800.353 79.773 76.3301 83.0719 374.017 57.5936 64.6985 38.6802 -1069.7 TIMING: 2105000 CPU: 48983.4, 0.023208/step Wall: 48983.4, 0.023208/step, 25.1097 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2105000 6391.5593 12341.7410 5059.8244 255.5973 -113560.6403 1309.8175 1.2792 0.0000 35389.9699 -52810.8516 310.0649 -88200.8215 -52625.3190 310.4637 -12405.7669 111.7905 454922.2259 35.4935 34.8897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2105000 WRITING COORDINATES TO DCD FILE AT STEP 2105000 WRITING COORDINATES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART VELOCITIES SMD 2105100 -23.1943 -1.89355 -14.3212 0 0 -93.925 PRESSURE: 2105100 -11566.9 480.053 62.5252 480.053 -11752.8 -11.2937 54.5496 -7.46915 -13508 GPRESSURE: 2105100 884.645 317.179 76.864 264.891 499.455 -37.6309 137.448 62.6137 -1171.09 PRESSAVG: 2105100 720.141 46.4869 56.9895 46.4869 389.92 -12.2731 42.5652 -11.0543 -1200.49 GPRESSAVG: 2105100 728.979 36.0011 52.0688 54.2869 382.227 -22.0048 40.8263 -18.9763 -1201.92 ENERGY: 2105100 6354.1924 12329.3888 5053.5126 258.3833 -113544.6481 1463.7090 1.6999 0.0000 35250.4474 -52833.3148 308.8425 -88083.7621 -52650.6009 310.0030 -12275.8907 71.0017 455860.8503 -30.1419 -30.2385 SMD 2105200 -23.6265 -1.85174 -14.1295 0 0 -107.312 PRESSURE: 2105200 -11888.7 213.354 235.852 213.354 -12684.9 -129.694 228.308 -131.704 -13670.5 GPRESSURE: 2105200 549.321 157.906 137.915 314.934 -404.133 11.6465 296.971 -193.935 -1509.23 PRESSAVG: 2105200 894.21 104.089 140.142 104.089 375.936 28.9585 131.99 30.0251 -1181.23 GPRESSAVG: 2105200 880.058 114.277 147.68 105.588 372.742 26.8717 135.187 32.6988 -1182.22 ENERGY: 2105200 6378.1977 12276.6984 5097.0610 249.0278 -113061.2679 1060.0222 0.5050 0.0000 35252.0921 -52747.6637 308.8569 -87999.7558 -52563.2873 310.3624 -12748.0476 -454.6811 456960.8202 29.6374 23.5255 SMD 2105300 -23.9347 -2.31437 -14.3397 0 0 -92.775 PRESSURE: 2105300 -11389.1 -50.2878 371.805 -50.2878 -11861.4 -269.709 368.975 -275.819 -13061.8 GPRESSURE: 2105300 1245.62 -100.539 95.1274 -91.0184 550.006 -253.461 187.523 -130.816 -626.05 PRESSAVG: 2105300 734.217 57.7487 63.6086 57.7487 300.5 41.593 57.2536 35.2852 -1081.38 GPRESSAVG: 2105300 745.766 63.9453 54.2661 51.9282 297.927 41.0818 60.8824 34.4566 -1085.47 ENERGY: 2105300 6403.2378 12140.9028 5166.7938 252.6098 -113820.1959 1663.9076 0.4796 0.0000 35392.5609 -52799.7036 310.0876 -88192.2644 -52615.4897 309.8930 -12104.1148 389.8574 454887.4045 -15.5540 -13.9269 SMD 2105400 -23.6729 -2.5017 -14.479 0 0 -83.1661 PRESSURE: 2105400 -11232.3 314.927 262.596 314.927 -11223.7 244.788 263.255 235.567 -12415.5 GPRESSURE: 2105400 753.672 104.864 310.049 54.3623 545.66 245.218 131.681 319.541 -765.323 PRESSAVG: 2105400 744.166 38.9572 137.823 38.9572 149.937 58.8267 138.522 50.5041 -1069.44 GPRESSAVG: 2105400 731.425 31.8346 145.1 28.2839 157.444 55.6893 127.617 53.3938 -1072.48 ENERGY: 2105400 6432.5174 12154.9355 5056.1719 239.1727 -113201.8731 1263.4060 0.3202 0.0000 35362.1724 -52693.1768 309.8214 -88055.3492 -52511.8021 310.1779 -11623.7989 178.0034 454994.5939 -58.4469 -61.2032 SMD 2105500 -22.9643 -2.79169 -14.5327 0 0 -79.5071 PRESSURE: 2105500 -11255.1 556.075 -46.5807 556.075 -11716 179.313 -33.5738 168.604 -13063.9 GPRESSURE: 2105500 664.529 191.409 194.807 82.0368 188.688 222.526 58.0644 214.104 -1084.24 PRESSAVG: 2105500 773.938 44.7552 138.896 44.7552 289.031 95.6664 145.594 91.7088 -1099.52 GPRESSAVG: 2105500 770.825 45.4196 146.618 56.6751 294.663 107.031 155.757 90.7241 -1094.45 ENERGY: 2105500 6399.6970 12103.2497 5069.0096 270.1821 -113037.3061 1129.9619 0.5713 0.0000 35425.1941 -52639.4403 310.3735 -88064.6344 -52453.7937 310.2183 -12011.6735 -77.0082 455290.2468 -12.1844 -9.6549 SMD 2105600 -23.4726 -2.49069 -14.7264 0 0 -66.1169 PRESSURE: 2105600 -10758 307.333 102.324 307.333 -12331.9 92.339 113.374 82.731 -13396.9 GPRESSURE: 2105600 1218.95 173.703 152.029 155.67 236.316 129.932 103.224 40.7419 -1163.56 PRESSAVG: 2105600 778.353 54.4701 115.841 54.4701 345.633 62.5231 130.28 52.2771 -1117.39 GPRESSAVG: 2105600 791.99 57.0971 116.199 54.7836 351.153 56.2708 129.444 53.2284 -1115.66 ENERGY: 2105600 6422.6149 12295.6297 5059.2118 248.4596 -113401.1427 1257.9839 0.5801 0.0000 35492.3799 -52624.2828 310.9622 -88116.6627 -52436.2873 310.5559 -12162.2648 97.2336 454730.2665 2.1969 9.1610 SMD 2105700 -24.2339 -2.20191 -14.5339 0 0 -79.5583 PRESSURE: 2105700 -11759.5 116.859 -69.0239 116.859 -12468.3 31.8699 -42.2204 3.92168 -13809.3 GPRESSURE: 2105700 444.254 18.6049 -109.398 -98.8108 -266.796 317.48 143.789 188.388 -1596.41 PRESSAVG: 2105700 832.803 38.336 170.233 38.336 424.845 30.4314 181.366 12.416 -1222.56 GPRESSAVG: 2105700 833.418 42.0669 169.823 34.0419 419.704 28.8339 183.678 13.0273 -1224.89 ENERGY: 2105700 6517.4229 12296.6922 5025.6586 229.0330 -112925.1172 917.4591 1.0583 0.0000 35332.8846 -52604.9084 309.5648 -87937.7930 -52417.3599 310.4420 -12679.0145 -472.9846 456401.9222 11.6971 9.4093 SMD 2105800 -23.7898 -2.35786 -14.8022 0 0 -60.9915 PRESSURE: 2105800 -11300.2 70.3806 488.823 70.3806 -12164.7 59.8144 491.48 49.3938 -13429.3 GPRESSURE: 2105800 813.008 -49.8118 380.996 -38.1947 339.461 75.1504 283.644 49.7397 -1246.07 PRESSAVG: 2105800 742.845 60.6016 120.241 60.6016 439.125 -29.7664 129.163 -44.5427 -1210.8 GPRESSAVG: 2105800 738.943 43.3562 117.762 69.3946 432.311 -25.7952 124.304 -37.0422 -1210.91 ENERGY: 2105800 6348.7349 12214.1746 5063.7586 254.2087 -113028.5053 1187.6200 0.6195 0.0000 35317.7443 -52641.6446 309.4321 -87959.3890 -52456.8398 310.8933 -12298.0425 -31.2013 455810.4865 -9.6098 -13.2180 SMD 2105900 -23.3625 -1.94369 -14.9825 0 0 -48.5345 PRESSURE: 2105900 -10849.1 4.12756 123.955 4.12756 -11235 117.141 111.567 104.842 -12831.2 GPRESSURE: 2105900 1028.07 -19.6689 337.579 -97.1051 1010.12 94.7391 161.379 32.4604 -763.741 PRESSAVG: 2105900 733.932 -34.1578 156.85 -34.1578 311.201 80.3291 151.939 70.8472 -1157.15 GPRESSAVG: 2105900 730.94 -23.6649 151.96 -36.1212 320.047 76.1276 149.922 58.2105 -1161.77 ENERGY: 2105900 6386.2928 12220.2642 5064.5233 260.0421 -113065.4285 1187.1946 0.8345 0.0000 35360.3486 -52585.9283 309.8054 -87946.2769 -52403.9223 310.0588 -11638.4155 424.8158 456150.2697 -37.3389 -36.9279 SMD 2106000 -22.8914 -2.44606 -15.2973 0 0 -26.7317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2106000 -11719.1 266.074 6.53028 266.074 -12310.5 -512.104 -7.53379 -516.428 -13433.1 GPRESSURE: 2106000 189.929 32.3252 41.1931 110.786 -238.073 -344.685 -10.3328 -323.148 -1437.99 PRESSAVG: 2106000 683.388 42.7451 133.58 42.7451 426.896 -103.036 121.419 -110.441 -1049.47 GPRESSAVG: 2106000 684.417 48.1818 130.77 37.299 417.341 -105.955 115.899 -102.93 -1038.12 TIMING: 2106000 CPU: 49006.5, 0.0231483/step Wall: 49006.5, 0.0231483/step, 25.0388 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2106000 6297.9886 12086.9453 5046.7260 249.7061 -112938.5687 1090.6344 1.0200 0.0000 35608.1282 -52557.4200 311.9763 -88165.5482 -52366.1889 310.2999 -12487.5729 -495.3792 456361.1049 20.2712 21.2136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2106000 WRITING COORDINATES TO DCD FILE AT STEP 2106000 WRITING COORDINATES TO RESTART FILE AT STEP 2106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2106000 FINISHED WRITING RESTART VELOCITIES SMD 2106100 -23.5158 -2.54101 -14.9817 0 0 -48.7275 PRESSURE: 2106100 -11506.5 -247.42 409.235 -247.42 -11569.8 -9.31248 398.508 -12.6691 -13266 GPRESSURE: 2106100 769.289 -104.544 132.965 -36.6358 587.486 -33.9347 288.521 132.76 -959.22 PRESSAVG: 2106100 772.755 -6.08629 192.454 -6.08629 341.119 16.7272 183.693 10.9313 -1079.05 GPRESSAVG: 2106100 774.484 -7.17913 193.605 1.48317 336.235 29.0205 187.471 3.13104 -1082.78 ENERGY: 2106100 6413.8335 12251.0548 5056.5558 249.3661 -113084.4524 1282.3760 1.5068 0.0000 35233.4452 -52596.3142 308.6935 -87829.7594 -52408.6595 310.5855 -12114.1094 132.5182 456063.8152 11.6091 9.3113 SMD 2106200 -23.9905 -2.68803 -14.596 0 0 -75.592 PRESSURE: 2106200 -11202 -299.562 188.562 -299.562 -11282.9 -53.6052 175.93 -64.0781 -13804 GPRESSURE: 2106200 1126.08 -76.6928 176.466 -93.2327 785.181 20.8676 19.5697 46.5803 -1282.8 PRESSAVG: 2106200 762.547 -26.0976 167.525 -26.0976 403.646 56.7517 157.322 52.8617 -1146.4 GPRESSAVG: 2106200 774.401 -22.7924 167.644 -37.1484 414.439 58.9638 153.114 51.9693 -1150.12 ENERGY: 2106200 6348.8382 12250.3474 5068.6917 251.3294 -113015.0528 1035.7054 1.1030 0.0000 35486.4444 -52572.5933 310.9102 -88059.0376 -52385.9273 310.2523 -12096.3103 209.4873 455979.4820 6.5984 12.9080 SMD 2106300 -24.1048 -2.76064 -14.1582 0 0 -106.081 PRESSURE: 2106300 -11411.5 -334.881 254.302 -334.881 -11348.4 -201.238 258.283 -213.444 -13186.6 GPRESSURE: 2106300 1010.49 -25.1467 46.735 -174.327 596.256 -53.1079 132.175 -207.96 -936.65 PRESSAVG: 2106300 613.828 -41.7487 238.438 -41.7487 511.12 44.1424 233.012 31.1359 -1138.06 GPRESSAVG: 2106300 609.159 -56.5048 242.355 -37.8553 504.808 36.889 240.289 37.4912 -1130.61 ENERGY: 2106300 6431.5446 12266.2180 5082.0166 245.2686 -113216.8134 1235.2584 0.5690 0.0000 35439.3895 -52516.5488 310.4979 -87955.9383 -52334.7897 310.4060 -11982.1764 223.3650 455494.4944 -4.3700 -5.5495 SMD 2106400 -24.2011 -2.87131 -13.957 0 0 -120.132 PRESSURE: 2106400 -11934.5 -370.533 460.434 -370.533 -11803.9 -119.02 457.446 -114.531 -13499.8 GPRESSURE: 2106400 435.48 -106.756 500.203 -32.8015 84.2417 -45.244 149.928 -114.832 -1280.88 PRESSAVG: 2106400 682.078 21.6245 262.605 21.6245 353.143 -67.0506 261.639 -70.889 -1077.83 GPRESSAVG: 2106400 683.178 27.6015 265.286 32.9116 357.408 -77.5971 254.747 -79.6543 -1083.74 ENERGY: 2106400 6388.9058 12163.9999 5079.6686 247.7272 -112899.9582 1095.5886 1.8258 0.0000 35373.0801 -52549.1622 309.9169 -87922.2423 -52366.6262 310.9414 -12412.7399 -253.7187 456873.8149 -14.2029 -14.3838 SMD 2106500 -24.4322 -3.05927 -14.1264 0 0 -108.431 PRESSURE: 2106500 -11781.2 81.6226 523.226 81.6226 -11851.4 258.108 525.74 262.922 -13558 GPRESSURE: 2106500 580.164 70.581 489.066 178.55 499.913 265.321 326.257 75.8731 -1488.4 PRESSAVG: 2106500 627.744 -132.698 190.036 -132.698 508.333 -34.5026 189.7 -28.7928 -1167.26 GPRESSAVG: 2106500 627.179 -132.984 187.546 -139.859 510.411 -19.9908 200.052 -35.9394 -1168.69 ENERGY: 2106500 6299.8674 12324.3438 5069.3482 237.0609 -113074.8276 1174.8843 1.4302 0.0000 35374.9783 -52592.9145 309.9336 -87967.8927 -52409.3463 309.9755 -12396.8883 -136.1062 456643.5184 -10.3945 -10.3656 SMD 2106600 -23.88 -3.2224 -14.2832 0 0 -97.6073 PRESSURE: 2106600 -11686.9 -454.108 403.352 -454.108 -11977.3 42.1697 392.785 40.0967 -12951.5 GPRESSURE: 2106600 831.95 -281.666 311.999 -290.518 517.757 -37.0284 250.599 -262.663 -873.448 PRESSAVG: 2106600 631.634 -106.774 233.635 -106.774 399.007 -116.453 227.491 -110.985 -994.325 GPRESSAVG: 2106600 627.196 -100.564 238.939 -100.323 397.422 -128.262 220.718 -101.59 -991.133 ENERGY: 2106600 6388.2488 12259.2475 5081.9003 252.3890 -113068.5423 1219.4130 1.9259 0.0000 35376.0315 -52489.3861 309.9428 -87865.4177 -52305.5464 310.5439 -12205.2185 158.7530 456298.6228 12.1054 11.1616 SMD 2106700 -23.6269 -3.32746 -14.4097 0 0 -88.8873 PRESSURE: 2106700 -11906.4 -178.995 387.953 -178.995 -12067 -160.842 376.571 -170.845 -13369.5 GPRESSURE: 2106700 131.989 -52.7922 303.305 -85.4767 143.36 -209.806 315.051 -95.8522 -1393.81 PRESSAVG: 2106700 598.424 -146.922 247.694 -146.922 432.613 -36.426 235.536 -43.2 -989.976 GPRESSAVG: 2106700 597.498 -162.915 244.648 -147.592 423.809 -34.6629 226.549 -40.7927 -992.069 ENERGY: 2106700 6489.5647 12265.0674 5105.0387 248.3586 -112584.0040 750.6148 1.8161 0.0000 35167.4890 -52556.0546 308.1157 -87723.5436 -52376.5172 310.3037 -12447.6441 -372.8209 457381.9188 13.6868 9.7459 SMD 2106800 -24.4237 -3.52404 -14.0604 0 0 -113.221 PRESSURE: 2106800 -12148.8 -327.549 456.437 -327.549 -11417.6 -166.564 446.36 -176.391 -13494 GPRESSURE: 2106800 279.858 -166.793 393.809 -103.325 893.957 -94.3418 584.834 -223.796 -1478.91 PRESSAVG: 2106800 599.516 -102.691 208.842 -102.691 437.372 -60.8548 200.907 -71.7096 -994.584 GPRESSAVG: 2106800 594.674 -80.3133 211.74 -109.998 447.23 -52.533 219.618 -71.8235 -992.059 ENERGY: 2106800 6322.3940 12198.1013 5025.0541 258.4321 -113099.2793 1183.5351 1.5508 0.0000 35484.0488 -52626.1633 310.8892 -88110.2120 -52435.2782 310.5428 -12353.4348 -101.6995 455634.9377 14.1015 16.6151 SMD 2106900 -24.6811 -3.73727 -13.9074 0 0 -123.922 PRESSURE: 2106900 -11593.8 -401.774 490.824 -401.774 -11227.8 -105.41 478.068 -116.64 -13140.9 GPRESSURE: 2106900 613.096 -169.463 294.83 -158.75 895.262 -115.507 357.357 -204.732 -1192.91 PRESSAVG: 2106900 519.083 -46.5382 237.122 -46.5382 590.424 -1.56211 225.941 -12.1439 -1099.15 GPRESSAVG: 2106900 517.446 -57.193 228.897 -42.624 584.672 -15.9929 212.924 -2.33717 -1098.44 ENERGY: 2106900 6298.2400 12285.0299 5061.7881 262.7458 -112912.3351 970.3970 1.2433 0.0000 35424.9567 -52607.9343 310.3714 -88032.8910 -52421.1403 310.1235 -11987.4914 105.1498 457058.1929 3.4520 1.2265 SMD 2107000 -24.5106 -3.39975 -13.8886 0 0 -125.295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2107000 -11797.1 -155.361 374.578 -155.361 -11978.5 0.158152 371.8 -13.1598 -13496.9 GPRESSURE: 2107000 279.93 -152.728 193.009 -78.9345 250.107 205.506 121.792 76.4451 -1235.71 PRESSAVG: 2107000 587.01 -11.364 198.57 -11.364 587.204 -36.383 192.378 -47.6606 -1110.04 GPRESSAVG: 2107000 591.099 -24.0572 202.782 -21.4713 585.624 -27.8813 192.664 -45.9555 -1107.29 TIMING: 2107000 CPU: 49029.8, 0.0232758/step Wall: 49029.8, 0.0232758/step, 25.1702 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2107000 6432.6154 12256.2273 5096.5190 244.9622 -113043.1876 1055.0864 1.0008 0.0000 35331.6743 -52625.1023 309.5542 -87956.7765 -52443.0372 310.6753 -12424.1638 -235.2247 457705.2413 21.3922 23.1456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2107000 WRITING COORDINATES TO DCD FILE AT STEP 2107000 WRITING COORDINATES TO RESTART FILE AT STEP 2107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2107000 FINISHED WRITING RESTART VELOCITIES SMD 2107100 -24.3462 -2.90385 -13.8382 0 0 -128.871 PRESSURE: 2107100 -10994.7 -286.011 297.258 -286.011 -11799.4 117.749 290.024 107.251 -12852.2 GPRESSURE: 2107100 869.385 -185.828 248.981 -178.97 450.52 -73.0387 317.31 -6.40822 -646.091 PRESSAVG: 2107100 572.626 -120.524 211.426 -120.524 501.802 12.8903 208.004 1.75092 -1128.39 GPRESSAVG: 2107100 577.663 -112.468 212.113 -117.503 505.679 16.2034 214.881 -2.75464 -1128.7 ENERGY: 2107100 6332.8867 12196.8198 5049.4179 238.1437 -113380.3147 1292.2841 1.7363 0.0000 35554.9364 -52714.0898 311.5102 -88269.0262 -52526.1697 309.6450 -11882.1166 224.6046 456622.1417 -17.9858 -15.1196 SMD 2107200 -24.3947 -3.05047 -14.3107 0 0 -96.1133 PRESSURE: 2107200 -11022.8 -366.394 349.353 -366.394 -11414.3 -33.5526 338.019 -48.9019 -12831.7 GPRESSURE: 2107200 919.314 -50.7558 475.941 -45.616 473.887 -13.0955 227.514 92.1519 -730.156 PRESSAVG: 2107200 703.583 -47.4571 133.837 -47.4571 510.539 109.242 125.579 93.8511 -1194.51 GPRESSAVG: 2107200 700.138 -48.0256 133.849 -43.0952 511.269 104.81 114.433 86.7946 -1194.83 ENERGY: 2107200 6393.0689 12096.9447 4998.6292 253.6959 -113171.1297 1379.8960 1.9147 0.0000 35376.6561 -52670.3242 309.9483 -88046.9803 -52478.4994 310.3408 -11756.2660 221.0149 456596.0678 6.5387 5.5255 SMD 2107300 -24.5012 -3.35769 -14.9516 0 0 -51.653 PRESSURE: 2107300 -10896.5 -323.861 177.209 -323.861 -11550.2 -22.7673 162.49 -38.4272 -13126.9 GPRESSURE: 2107300 640.242 -68.4103 388.212 -310.117 600.083 54.8205 232.823 150.72 -1149.76 PRESSAVG: 2107300 704.488 -71.4489 213.753 -71.4489 454.341 23.0885 201.758 10.1959 -1160.88 GPRESSAVG: 2107300 704.226 -64.0431 207.801 -75.0807 458.63 29.6234 218.04 14.8567 -1163.51 ENERGY: 2107300 6396.6018 12156.9458 5058.6157 244.2336 -113107.2459 1336.8698 2.2496 0.0000 35174.7548 -52736.9746 308.1793 -87911.7294 -52554.4675 309.8609 -11857.8740 30.1891 456982.3106 -0.6849 -0.2189 SMD 2107400 -24.6096 -4.11521 -14.7026 0 0 -69.0206 PRESSURE: 2107400 -11370.9 -251.829 270.069 -251.829 -11466.7 241.921 245.68 222.071 -13289.8 GPRESSURE: 2107400 915.405 -79.267 292.151 -74.1309 701.777 306.912 105.819 348.108 -1052.98 PRESSAVG: 2107400 611.87 -111.468 122.663 -111.468 468.925 61.4335 101.553 42.1536 -1124.47 GPRESSAVG: 2107400 620.375 -111.658 117.802 -113.547 459.789 53.6545 83.3361 42.8259 -1119.04 ENERGY: 2107400 6358.3011 12257.4161 5095.9561 239.5379 -113292.2276 1226.4024 3.8698 0.0000 35461.3339 -52649.4102 310.6902 -88110.7442 -52465.2387 310.1436 -12042.4640 188.0671 455937.5220 -14.5583 -12.9594 SMD 2107500 -24.8515 -4.54146 -15.0234 0 0 -46.7988 PRESSURE: 2107500 -11556.9 -31.7135 -51.4985 -31.7135 -11916.3 328.795 -55.813 310.811 -13832.7 GPRESSURE: 2107500 708.989 64.6269 -184.353 -49.1517 150.832 450.265 -114.486 357.166 -1607.67 PRESSAVG: 2107500 766.726 -129.205 134.56 -129.205 347.341 124.988 119.176 105.493 -1146.4 GPRESSAVG: 2107500 768.573 -131.328 145.546 -123.774 347.967 132.278 129.875 104.032 -1149.11 ENERGY: 2107500 6314.6551 12266.1976 5121.8598 254.9878 -113100.3847 1102.4613 2.2475 0.0000 35239.2192 -52798.7564 308.7441 -88037.9756 -52609.8820 309.7448 -12435.2895 -249.2836 455700.3736 -10.7759 -10.8555 SMD 2107600 -24.9086 -4.29715 -15.1534 0 0 -37.8395 PRESSURE: 2107600 -11939.8 -145.968 410.333 -145.968 -11802.5 183.028 423.613 158.431 -13548.1 GPRESSURE: 2107600 527.331 -98.4938 218.302 -202.371 366.519 235.654 227.573 115.3 -1334.43 PRESSAVG: 2107600 787.686 -79.2841 122.689 -79.2841 411.524 174.564 137.577 148.602 -1157.3 GPRESSAVG: 2107600 778.563 -84.479 112.006 -77.3992 417.649 168.511 143.379 145.555 -1165.63 ENERGY: 2107600 6459.9085 12152.8897 5127.7175 263.0759 -113232.0391 1259.4338 2.1393 0.0000 35221.9229 -52744.9515 308.5926 -87966.8744 -52564.2090 310.2502 -12430.1662 -146.8606 456017.5174 13.9704 10.1934 SMD 2107700 -24.5888 -3.79568 -14.6339 0 0 -73.999 PRESSURE: 2107700 -11381.5 -143.322 -67.9162 -143.322 -11897.6 195.964 -68.6702 174.006 -13647.6 GPRESSURE: 2107700 978.094 -81.2789 -75.5938 -266.226 444.744 225.601 -78.38 158.909 -1339.8 PRESSAVG: 2107700 775.416 -125.803 60.0101 -125.803 517.818 150.758 63.9749 129.724 -1282.45 GPRESSAVG: 2107700 766.963 -117.643 70.3744 -123.181 513.619 136.031 50.6304 131.374 -1277.33 ENERGY: 2107700 6439.8081 12262.9040 5089.7012 254.5357 -113420.5010 1233.0731 1.8056 0.0000 35331.7414 -52806.9319 309.5547 -88138.6733 -52627.6966 310.0858 -12308.8842 27.6809 455870.2057 3.5949 1.0842 SMD 2107800 -24.4804 -3.50671 -14.7123 0 0 -68.6269 PRESSURE: 2107800 -10730.9 28.8041 -148.924 28.8041 -11566.8 392.915 -144.037 377.528 -13384.7 GPRESSURE: 2107800 1215.37 -147.87 -212.364 -104.085 289.675 205.264 27.625 271.103 -1281.49 PRESSAVG: 2107800 774.575 15.7598 62.579 15.7598 388.301 204.362 63.8442 184.606 -1189.34 GPRESSAVG: 2107800 776.065 17.5177 59.983 4.88151 392.775 223.675 74.3635 179.086 -1188.51 ENERGY: 2107800 6345.3266 12294.2286 5105.9207 248.5540 -113392.4870 1349.4838 1.2658 0.0000 35237.9168 -52809.7907 308.7327 -88047.7076 -52618.6284 309.8960 -11894.1170 74.5171 457296.5839 -8.8227 -6.5557 SMD 2107900 -24.2276 -3.16098 -14.4624 0 0 -86.0585 PRESSURE: 2107900 -11341.5 -369.856 -3.16074 -369.856 -11382.7 314.233 3.20472 294.95 -13080.1 GPRESSURE: 2107900 531.937 -156.882 -135.633 -30.8189 306.912 -41.6706 155.172 263.809 -1387.14 PRESSAVG: 2107900 780.797 -58.6058 62.3909 -58.6058 465.792 208.15 68.6216 191.49 -1203.14 GPRESSAVG: 2107900 785.898 -72.1814 62.8067 -46.2927 460.461 207.275 69.0073 194.842 -1199.9 ENERGY: 2107900 6512.1915 12183.0890 4990.0230 251.7556 -112975.0578 1029.9281 1.7302 0.0000 35317.1636 -52689.1769 309.4270 -88006.3405 -52505.9384 309.0763 -11934.7542 -182.7642 457217.9057 14.4819 15.4850 SMD 2108000 -23.9392 -3.19885 -14.6729 0 0 -71.4986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2108000 -11371.1 -213.63 -2.65689 -213.63 -12048.8 257.594 7.99571 231.463 -13186.1 GPRESSURE: 2108000 741.904 -163.486 0.318766 -15.1986 2.4659 -48.6787 -210.531 163.992 -1379.8 PRESSAVG: 2108000 747.18 -37.7979 54.6501 -37.7979 355.429 133.816 62.82 112.119 -1113.99 GPRESSAVG: 2108000 754.058 -28.5821 35.4036 -35.0475 360.238 122.489 64.5185 119.67 -1116.09 TIMING: 2108000 CPU: 49053.1, 0.0232749/step Wall: 49053.1, 0.0232749/step, 25.1628 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2108000 6407.5790 12264.0579 5046.1458 210.3747 -113093.7241 1178.6217 2.6994 0.0000 35298.4283 -52685.8173 309.2629 -87984.2456 -52500.2015 308.9966 -12201.9830 -211.8116 457455.4216 -3.7939 -0.5992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2108000 WRITING COORDINATES TO DCD FILE AT STEP 2108000 WRITING COORDINATES TO RESTART FILE AT STEP 2108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2108000 FINISHED WRITING RESTART VELOCITIES SMD 2108100 -23.6078 -3.19435 -14.6466 0 0 -73.3979 PRESSURE: 2108100 -11356.6 -760.933 185.744 -760.933 -11957 197.479 195.183 170.728 -13516.4 GPRESSURE: 2108100 902.158 -392.788 149.66 -439.487 194.175 97.4212 174.311 118.323 -1308.33 PRESSAVG: 2108100 803.094 -162.633 137.537 -162.633 301.51 152.226 146.158 124.995 -1223.83 GPRESSAVG: 2108100 800.459 -173.518 152.004 -155.926 306.139 154.972 148.864 114.73 -1218.13 ENERGY: 2108100 6470.2119 12175.6514 5042.4727 251.2359 -113189.7679 1262.7259 2.9065 0.0000 35271.9607 -52712.6029 309.0310 -87984.5636 -52527.2997 309.7303 -12276.6551 -70.6658 456799.2524 -39.7423 -37.1759 SMD 2108200 -23.2548 -2.89107 -14.7744 0 0 -64.5859 PRESSURE: 2108200 -11299.8 -780.793 50.5576 -780.793 -11468.1 256.871 50.988 238.432 -13480.1 GPRESSURE: 2108200 1204.14 -531.344 -13.1254 -384.186 770.211 164.852 -69.8575 268.178 -977.11 PRESSAVG: 2108200 809.823 -165.591 73.2273 -165.591 424.94 185.045 78.8148 163.531 -1170.83 GPRESSAVG: 2108200 812.44 -155.291 78.0533 -185.098 418.456 183.919 70.2282 177.353 -1175.15 ENERGY: 2108200 6521.0628 12294.1204 5052.5590 225.9124 -113524.1274 1534.4805 2.0800 0.0000 35290.5389 -52603.3734 309.1938 -87893.9123 -52418.2753 310.0534 -12082.6687 332.4147 456510.6309 21.3120 18.5832 LDB: ============= START OF LOAD BALANCING ============== 49102.1 LDB: ============== END OF LOAD BALANCING =============== 49102.1 SMD 2108300 -23.6353 -2.46891 -14.7683 0 0 -65.0781 PRESSURE: 2108300 -11907.2 -246.756 384.799 -246.756 -11786.6 199.733 393.127 189.549 -12769.6 GPRESSURE: 2108300 608.283 -141.03 182.476 -89.6766 655.392 25.395 271.794 202.714 -744.441 PRESSAVG: 2108300 680.692 -113.323 34.9884 -113.323 396.52 109.989 38.37 94.497 -1184.62 GPRESSAVG: 2108300 677.276 -113.785 39.4043 -108.923 399.191 115.831 31.5171 87.2697 -1186.96 ENERGY: 2108300 6422.4292 12310.2373 5025.4764 244.6755 -113213.4797 1312.6732 1.3658 0.0000 35299.6415 -52596.9806 309.2735 -87896.6221 -52414.8108 309.3520 -12154.4777 173.0780 458428.3002 -35.8025 -36.8303 LDB: ============= START OF LOAD BALANCING ============== 49104.5 LDB: TIME 49104.5 LOAD: AVG 1.54296 MAX 1.59403 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25992 LDB: TIME 49104.5 LOAD: AVG 1.54296 MAX 1.59403 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25992 LDB: ============== END OF LOAD BALANCING =============== 49104.5 SMD 2108400 -24.1747 -3.0818 -14.8452 0 0 -59.8102 PRESSURE: 2108400 -11719.2 -106.325 -46.1824 -106.325 -11623.4 463.135 -26.0634 450.502 -13411 GPRESSURE: 2108400 752.461 228.345 26.2548 3.94568 677.025 304.107 -61.5011 271.285 -1149.39 PRESSAVG: 2108400 725.319 -174.775 -41.2531 -174.775 462.616 162.422 -29.1374 152.527 -1191.09 GPRESSAVG: 2108400 725.721 -179.707 -51.3003 -164.03 457.988 151.068 -12.8121 152.461 -1188.61 ENERGY: 2108400 6619.4441 12162.1505 5063.2086 238.0993 -113490.0285 1510.7486 1.0183 0.0000 35361.7767 -52533.5824 309.8179 -87895.3591 -52347.0094 309.9782 -12251.2184 93.3656 457564.8181 -1.0526 -1.6345 SMD 2108500 -23.9841 -3.81395 -15.2306 0 0 -33.0966 PRESSURE: 2108500 -11648.2 3.88472 -182.509 3.88472 -11431.1 450.376 -170.184 448.092 -12872.7 GPRESSURE: 2108500 634.484 -121.614 -5.74452 -15.8253 563.079 201.191 65.7834 139.04 -797.001 PRESSAVG: 2108500 701.228 -72.0615 20.1229 -72.0615 519.605 185.802 37.1036 177.47 -1126.33 GPRESSAVG: 2108500 693.794 -65.7082 30.2244 -78.1342 521.175 187.871 25.7518 173.977 -1129.26 ENERGY: 2108500 6421.9774 12241.2884 5091.0782 230.4917 -113445.6090 1398.5826 0.4330 0.0000 35437.0868 -52624.6708 310.4777 -88061.7576 -52429.7605 309.7723 -11984.0390 133.5205 456618.7460 31.5009 28.5683 SMD 2108600 -23.6493 -3.91061 -15.3488 0 0 -24.9561 PRESSURE: 2108600 -11199.3 61.6377 -76.8269 61.6377 -11105.9 511.093 -67.5454 515.018 -13101.9 GPRESSURE: 2108600 940.302 -158.589 81.9957 -87.5532 718.921 240.705 -142.203 306.323 -1088.56 PRESSAVG: 2108600 560.506 -85.3144 -29.499 -85.3144 625.536 79.788 -16.1579 80.5755 -1223.99 GPRESSAVG: 2108600 569.348 -91.8838 -33.5607 -86.2316 622.923 85.4381 -10.0743 84.172 -1224.79 ENERGY: 2108600 6325.8943 12369.8552 5067.8534 239.2181 -113614.1743 1478.8398 0.8554 0.0000 35431.9020 -52699.7560 310.4323 -88131.6580 -52508.1014 309.6923 -11802.3631 190.2222 455868.9743 -12.6493 -10.8393 SMD 2108700 -23.4744 -3.39043 -15.0642 0 0 -44.8011 PRESSURE: 2108700 -11788.5 361.223 142.069 361.223 -11606.1 334.22 144.033 331.376 -13358 GPRESSURE: 2108700 471.525 160.733 155.735 60.2239 438.066 130.89 48.2259 210.723 -1272.81 PRESSAVG: 2108700 667.382 13.4939 157.773 13.4939 462.699 161.984 163.335 164.23 -1154.72 GPRESSAVG: 2108700 667.572 17.4707 164.386 6.20103 465.694 165.204 161.732 162.922 -1156.72 ENERGY: 2108700 6417.8615 12099.4685 5113.6872 274.2815 -113470.5342 1469.5078 0.0996 0.0000 35443.4683 -52652.1599 310.5336 -88095.6283 -52458.3519 310.8021 -12250.8722 -121.0737 455888.2435 -8.2119 -7.8167 SMD 2108800 -23.7568 -2.26802 -15.0513 0 0 -45.7676 PRESSURE: 2108800 -11101.5 6.3138 225.219 6.3138 -11557 519.111 216.828 522.49 -12807.1 GPRESSURE: 2108800 858.126 -211.302 157.624 -73.1911 636.84 415.325 108.646 372.596 -856.176 PRESSAVG: 2108800 820.798 -20.1279 129.874 -20.1279 469.589 172.942 126.062 173.833 -1251.26 GPRESSAVG: 2108800 826.376 -20.8915 129.865 -17.8022 471.17 166.087 108.943 175.322 -1254.13 ENERGY: 2108800 6322.3646 12300.6731 5093.1774 244.7217 -113311.0455 1352.0556 0.4336 0.0000 35386.3253 -52611.2942 310.0330 -87997.6195 -52424.3646 309.8113 -11821.8928 212.9301 456838.8415 13.0412 14.4715 SMD 2108900 -23.6113 -1.82842 -15.2915 0 0 -29.147 PRESSURE: 2108900 -10623.4 282.913 276.285 282.913 -11747.8 302.518 266.188 320.705 -13289.2 GPRESSURE: 2108900 1362.46 234.977 145.341 194.706 723.413 227.326 -16.2155 251.815 -1222 PRESSAVG: 2108900 843.321 -7.3406 102.575 -7.3406 347.842 169.639 95.5616 181.188 -1211.12 GPRESSAVG: 2108900 841.189 -3.63246 84.3794 3.28064 343.115 175.304 118.978 182.622 -1212.93 ENERGY: 2108900 6420.2859 12253.0243 5077.6619 253.7565 -113574.2756 1431.6502 1.7908 0.0000 35576.2167 -52559.8893 311.6967 -88136.1060 -52372.6688 310.1434 -11886.7923 287.9568 456135.9800 -6.6512 -9.5424 SMD 2109000 -23.5343 -1.90628 -15.5729 0 0 -9.66668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2109000 -11341.8 -73.2143 161.713 -73.2143 -12158.7 621.846 150.652 621.589 -13696.7 GPRESSURE: 2109000 893.755 3.46738 173.954 25.1808 492.076 455.348 37.4995 396.957 -1644.4 PRESSAVG: 2109000 942.137 13.4976 28.3317 13.4976 466.193 247.109 19.3261 255.459 -1400.1 GPRESSAVG: 2109000 937.735 14.4497 39.015 0.279694 477.103 245.533 21.4372 254.86 -1391.59 TIMING: 2109000 CPU: 49076.4, 0.0233772/step Wall: 49076.4, 0.0233772/step, 25.2669 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2109000 6538.5673 12329.1221 5035.8963 245.6933 -113065.7530 1124.8244 1.5638 0.0000 35180.9810 -52609.1047 308.2339 -87790.0858 -52427.5099 311.0207 -12399.0762 -86.1901 456144.6790 2.7435 7.7479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2109000 WRITING COORDINATES TO DCD FILE AT STEP 2109000 WRITING COORDINATES TO RESTART FILE AT STEP 2109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2109000 FINISHED WRITING RESTART VELOCITIES SMD 2109100 -23.0615 -2.49861 -15.7197 0 -0 0.464866 PRESSURE: 2109100 -11646.2 322.457 204.591 322.457 -11760 441.973 193.903 434.621 -13667.4 GPRESSURE: 2109100 455.246 373.512 232.555 286.603 255.35 197.76 22.2076 106.584 -1619.99 PRESSAVG: 2109100 895.149 62.9154 67.3184 62.9154 346.714 246.834 56.5337 242.489 -1333.26 GPRESSAVG: 2109100 898.664 54.3033 67.9276 70.6509 343.406 249.166 48.3466 233.453 -1339.99 ENERGY: 2109100 6490.7072 12362.0590 5034.6240 243.1949 -112895.8406 973.1212 1.8419 0.0000 35079.4558 -52710.8366 307.3444 -87790.2924 -52524.6754 309.5138 -12357.8940 -303.1323 457117.3070 -30.4650 -32.6409 SMD 2109200 -23.0882 -3.15081 -15.9348 0 -0 15.3418 PRESSURE: 2109200 -11401.6 -116.038 325.577 -116.038 -11448.2 478.027 311.824 472.49 -13503.6 GPRESSURE: 2109200 772.874 -66.2761 207.005 8.4056 670.06 386.849 254.186 272.298 -1299.62 PRESSAVG: 2109200 781.421 2.82927 108.389 2.82927 474.847 261.334 96.8247 256.294 -1348.26 GPRESSAVG: 2109200 777.96 11.1461 111.382 3.00178 475.191 260.769 97.3129 267.38 -1339.3 ENERGY: 2109200 6406.7269 12256.1025 5051.9886 241.9292 -113210.0283 1222.3337 1.2594 0.0000 35228.2328 -52801.4552 308.6479 -88029.6880 -52619.5769 309.0081 -12117.8071 47.7714 455755.5522 -30.6633 -28.7174 SMD 2109300 -23.51 -3.35975 -16.0603 0 -0 23.9884 PRESSURE: 2109300 -11214.8 -296.925 180.542 -296.925 -11864.5 496.323 155.584 490.559 -13343.4 GPRESSURE: 2109300 1028.8 -316.276 135.538 -129.071 432.103 360.387 11.0586 295.334 -1225.77 PRESSAVG: 2109300 775.156 -27.2877 74.1113 -27.2877 475.269 312.406 51.8475 305.689 -1285.28 GPRESSAVG: 2109300 772.51 -33.4428 66.7641 -35.453 484.831 313.276 48.8059 289.373 -1290.59 ENERGY: 2109300 6416.9137 12241.8375 5079.3182 252.0264 -113277.1734 1210.0508 2.1464 0.0000 35252.7789 -52822.1015 308.8629 -88074.8804 -52638.5825 309.2446 -12140.9083 78.3787 455712.6167 -11.6169 -11.0840 SMD 2109400 -23.9674 -3.20791 -15.3279 0 0 -26.9663 PRESSURE: 2109400 -11223.2 154.711 504.715 154.711 -11722.1 296.028 491.203 298.312 -13243.1 GPRESSURE: 2109400 886.327 156.073 208.313 -124.3 653.012 164.136 359.162 186.97 -1018.75 PRESSAVG: 2109400 896.021 -79.0093 140.402 -79.0093 452.168 81.5565 120.014 80.0793 -1242.34 GPRESSAVG: 2109400 896.735 -83.9058 144.724 -80.5675 441.836 74.8991 126.957 93.4938 -1241.36 ENERGY: 2109400 6430.0547 12184.5220 5079.1341 233.3231 -113302.1611 1202.1939 1.3973 0.0000 35403.2512 -52768.2848 310.1813 -88171.5360 -52585.8565 309.6346 -12062.8106 173.5307 456718.1517 35.2831 32.4024 SMD 2109500 -24.1609 -2.5555 -14.3333 0 0 -96.1399 PRESSURE: 2109500 -11124.8 -126.691 -12.0811 -126.691 -12204.8 180.161 -24.2514 178.993 -13523.7 GPRESSURE: 2109500 737.685 -98.4805 -101.882 -149.76 220.438 193.491 -165.654 130.742 -1233.61 PRESSAVG: 2109500 868.527 83.7344 42.2643 83.7344 359.389 29.0502 29.3986 29.6373 -1231.36 GPRESSAVG: 2109500 871.928 89.9308 43.2809 81.9232 348.477 26.9489 19.6825 36.5329 -1225.94 ENERGY: 2109500 6376.6726 12254.5183 5053.9703 261.4865 -113476.6428 1301.9331 2.1696 0.0000 35439.5426 -52786.3498 310.4992 -88225.8924 -52598.3276 310.2221 -12284.4160 -91.8306 456536.9826 -1.1496 -1.8450 SMD 2109600 -23.949 -2.7211 -14.3755 0 0 -93.2788 PRESSURE: 2109600 -10632.3 -184.368 409.617 -184.368 -11911.9 459.63 390.071 459.22 -13500.2 GPRESSURE: 2109600 1113.87 82.081 339.731 11.7786 351.926 272.764 326.613 199.537 -1318.93 PRESSAVG: 2109600 823.838 -34.0611 94.3608 -34.0611 390.807 151.02 79.3291 147.607 -1226.18 GPRESSAVG: 2109600 823.623 -34.5069 83.2339 -33.2839 397.12 159.278 87.9055 138.625 -1228.72 ENERGY: 2109600 6419.8265 12287.5174 5091.9179 251.5048 -113232.1788 1138.7001 3.3685 0.0000 35300.2955 -52739.0480 309.2792 -88039.3435 -52559.6047 309.4669 -12014.8044 48.9551 457904.0973 -3.8437 -2.6585 SMD 2109700 -23.9882 -3.11545 -14.5609 0 0 -80.4655 PRESSURE: 2109700 -11524.3 -287.588 26.284 -287.588 -11990.6 373.514 11.7579 375.113 -13404.4 GPRESSURE: 2109700 660.552 86.1316 36.7142 -142.535 302.854 151.885 184.416 301.793 -1313.44 PRESSAVG: 2109700 861.484 -44.5277 113.306 -44.5277 326.365 199.961 95.2591 196.111 -1250.89 GPRESSAVG: 2109700 865.539 -51.856 127.495 -33.0578 331.087 203.33 93.5494 193.887 -1253.76 ENERGY: 2109700 6510.8352 12163.5853 5040.6254 257.9328 -113305.5122 1269.6339 1.5255 0.0000 35281.8720 -52779.5021 309.1178 -88061.3741 -52600.2356 309.7874 -12306.4171 -116.6784 457504.9427 -21.0127 -19.0434 SMD 2109800 -23.4597 -3.25217 -14.6868 0 0 -71.7845 PRESSURE: 2109800 -11308 -284.955 603.866 -284.955 -11805.5 537.259 587.532 533.085 -13233.8 GPRESSURE: 2109800 856.436 -80.2036 419.209 -109.273 651.156 115.713 473.251 217.049 -956.414 PRESSAVG: 2109800 907.571 -107.623 225.67 -107.623 403.82 204.253 208.338 204.158 -1193.12 GPRESSAVG: 2109800 903.208 -114.682 219.69 -104.67 402.991 191.739 204.139 211.498 -1187.67 ENERGY: 2109800 6525.4809 12324.0753 5065.3940 260.1228 -113268.6733 1091.4801 1.6023 0.0000 35241.8020 -52758.7159 308.7668 -88000.5179 -52571.2127 309.9902 -12115.8014 183.7260 456503.6570 39.4232 39.5101 SMD 2109900 -23.4654 -2.91416 -14.7498 0 0 -67.4775 PRESSURE: 2109900 -11106.3 -277.203 316.776 -277.203 -11853.2 251.967 297.278 254.076 -13133 GPRESSURE: 2109900 940.575 -28.4356 294.295 -13.9074 324.678 37.9721 271.507 10.3896 -1112.49 PRESSAVG: 2109900 766.677 -35.647 218.02 -35.647 246.532 225.616 200.153 223.92 -1038.3 GPRESSAVG: 2109900 763.725 -22.5434 217.507 -40.0732 248.015 225.377 207.467 220.898 -1044.84 ENERGY: 2109900 6399.7884 12364.0419 5028.3744 249.7509 -112926.5132 971.5268 1.6920 0.0000 35115.2326 -52796.1062 307.6578 -87911.3388 -52610.4029 308.5536 -12030.8584 50.9222 457397.1836 -8.3648 -11.0317 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2110000 -23.7455 -2.5034 -14.6756 0 0 -72.7012 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2110000 -11674.6 -366.03 149.334 -366.03 -12035.4 365.885 141.513 363.764 -13134.1 GPRESSURE: 2110000 670.282 -220.167 172.891 -359.638 28.7513 177.006 45.3656 309.693 -1120.8 PRESSAVG: 2110000 791.661 -65.703 262.308 -65.703 326.959 150.262 248.403 150.014 -1093.47 GPRESSAVG: 2110000 787.918 -68.0098 255.622 -77.3919 316.867 154.857 238.479 150.854 -1088.43 TIMING: 2110000 CPU: 49099.7, 0.0232217/step Wall: 49099.7, 0.0232217/step, 25.0923 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110000 6383.5272 12357.6013 5072.5009 233.4478 -113110.9671 1057.0641 1.1071 0.0000 35177.3662 -52828.3524 308.2022 -88005.7186 -52646.5115 309.1321 -12281.3408 -140.5873 455859.2313 8.3831 5.4511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2110000 WRITING COORDINATES TO DCD FILE AT STEP 2110000 WRITING COORDINATES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART VELOCITIES SMD 2110100 -23.8959 -2.25397 -14.2681 0 0 -101.085 PRESSURE: 2110100 -11485 -52.5192 -137.055 -52.5192 -11936.4 344.549 -148.456 349.069 -12855 GPRESSURE: 2110100 578.9 -41.545 -93.9128 -136.712 462.16 249.987 -22.9587 275.656 -755.189 PRESSAVG: 2110100 829.296 -145.622 104.41 -145.622 285.08 162.495 98.3666 163.987 -1024.15 GPRESSAVG: 2110100 835.369 -143.326 105.956 -137.547 283.269 163.906 106.498 170.232 -1024.56 ENERGY: 2110100 6399.1217 12278.1254 5060.8924 247.7199 -113399.6218 1367.4600 1.2641 0.0000 35311.2722 -52733.7662 309.3754 -88045.0385 -52546.0161 309.0640 -12092.1513 95.2901 454747.3188 30.0746 31.3607 SMD 2110200 -23.6889 -2.40214 -14.225 0 0 -104.151 PRESSURE: 2110200 -10831.4 -248.496 -34.6495 -248.496 -12176.5 269.813 -59.1928 270.449 -12585.3 GPRESSURE: 2110200 1168.01 -103.08 -137.504 -211.471 280.347 187.557 -96.0642 168.092 -915.547 PRESSAVG: 2110200 787.443 -144.544 143.87 -144.544 243.459 204.201 124.858 205.558 -1091.63 GPRESSAVG: 2110200 789.831 -143.784 146.415 -136.244 245.166 210.732 107.81 194.744 -1097.07 ENERGY: 2110200 6343.8267 12260.6211 5061.4002 248.6822 -113211.4205 1197.7660 1.9538 0.0000 35359.5101 -52737.6603 309.7980 -88097.1704 -52553.2962 309.6060 -11864.4057 177.6037 456151.5397 -20.2442 -20.6905 SMD 2110300 -23.773 -3.0637 -14.5006 0 0 -85.0705 PRESSURE: 2110300 -11303.7 -243.477 -14.8394 -243.477 -12209.1 -171.08 -37.429 -166.169 -12828.6 GPRESSURE: 2110300 860.251 -78.8829 -40.5715 -255.404 333.844 -98.1572 18.3575 -101.545 -990.362 PRESSAVG: 2110300 843.32 -75.4169 63.5918 -75.4169 226.073 155.565 36.6627 158.143 -1061.14 GPRESSAVG: 2110300 838.507 -78.0444 74.0228 -81.0551 233.404 144.863 56.8421 160.12 -1061.4 ENERGY: 2110300 6332.8606 12206.3845 5119.3974 243.5579 -113299.4239 1103.6316 2.1429 0.0000 35509.6633 -52781.7858 311.1136 -88291.4491 -52589.4397 310.4038 -12113.7851 67.9111 456217.3607 2.7504 3.5041 SMD 2110400 -24.242 -3.45041 -15.2438 0 0 -33.5014 PRESSURE: 2110400 -11550.4 -192.844 -100.929 -192.844 -11618.9 252.278 -110.131 256.357 -13540.8 GPRESSURE: 2110400 696.334 127.819 39.0567 -32.4273 749.784 211.893 -120.791 312.425 -1500.7 PRESSAVG: 2110400 804.694 -92.8603 60.7694 -92.8603 332.359 78.8529 43.6192 78.6418 -1095.04 GPRESSAVG: 2110400 809.054 -98.1577 50.8751 -85.0271 326.425 93.6827 32.4006 74.1932 -1094.69 ENERGY: 2110400 6496.5598 12395.1936 5111.3158 236.3332 -113359.6831 1195.1678 2.1097 0.0000 35170.3312 -52752.6721 308.1406 -87923.0033 -52569.2074 310.1521 -12236.7136 -18.1943 455925.1159 14.0030 13.5956 SMD 2110500 -24.1828 -3.98795 -15.8818 0 -0 10.7548 PRESSURE: 2110500 -11418.4 87.1387 -39.512 87.1387 -12163.5 -256.031 -59.0964 -251.339 -12839 GPRESSURE: 2110500 795.624 177.593 78.3117 64.3468 68.3405 -208.61 49.3517 -90.1393 -1059.64 PRESSAVG: 2110500 737.558 -71.9505 166.208 -71.9505 274.84 88.2854 150.201 90.3833 -1082.96 GPRESSAVG: 2110500 732.6 -75.8099 172.821 -82.1259 277.718 73.7432 145.997 108.79 -1083.23 ENERGY: 2110500 6404.5095 12269.9208 4985.1754 240.5531 -113075.3942 1248.3471 1.8090 0.0000 35231.4623 -52693.6169 308.6762 -87925.0793 -52510.6810 309.3001 -12140.2912 -65.2259 456938.3802 -23.5199 -24.3044 SMD 2110600 -23.9661 -3.8808 -15.8219 0 -0 6.52396 PRESSURE: 2110600 -11613.6 -222.168 98.9484 -222.168 -12030.7 -157.379 88.5276 -162.448 -12930 GPRESSURE: 2110600 650.089 21.9348 310.497 -96.2604 199.022 -77.5922 252.262 -65.5935 -1096.63 PRESSAVG: 2110600 731.365 -69.3329 92.9833 -69.3329 321.772 54.0138 76.1635 53.1276 -1104.17 GPRESSAVG: 2110600 737.981 -64.6518 90.2239 -71.2159 331.07 61.4771 80.443 45.997 -1108.72 ENERGY: 2110600 6371.3489 12271.5998 5043.9206 237.4174 -113072.0210 1073.9936 1.0194 0.0000 35413.3266 -52659.3948 310.2695 -88072.7214 -52463.4850 309.7249 -12191.4210 -82.5063 457130.9258 -17.0122 -13.2236 SMD 2110700 -24.0171 -3.22725 -15.6584 0 0 -4.90408 PRESSURE: 2110700 -11527.5 -386.546 283.901 -386.546 -11725.3 55.3306 272.589 52.386 -13366.7 GPRESSURE: 2110700 877.639 -405.695 284.499 -315.768 598.076 63.497 263.325 -44.2319 -1227.34 PRESSAVG: 2110700 681.695 -56.2335 148.631 -56.2335 382.301 69.9846 139.958 62.9467 -1004.14 GPRESSAVG: 2110700 685.859 -60.4451 147.603 -45.508 377.076 66.06 145.853 63.3658 -998.541 ENERGY: 2110700 6426.9171 12200.2722 5043.3813 252.8923 -113097.6719 1213.9783 0.4867 0.0000 35443.1202 -52516.6239 310.5306 -87959.7441 -52336.1752 310.4011 -12206.4907 82.7930 456214.1366 19.9520 21.4648 SMD 2110800 -24.24 -3.11113 -15.7423 0 -0 0.857079 PRESSURE: 2110800 -11633 -24.5131 250.038 -24.5131 -12281.4 82.0293 242.296 81.0776 -13324.4 GPRESSURE: 2110800 654.431 -43.1183 244.052 -192.816 427.539 -39.9503 248.439 310.258 -1391.27 PRESSAVG: 2110800 856.364 -110.828 126.871 -110.828 311.845 72.6564 115.58 71.7231 -1147.56 GPRESSAVG: 2110800 854.575 -109.21 126.359 -111.67 308.554 76.3652 113.145 66.3017 -1148.31 ENERGY: 2110800 6400.7250 12396.8237 5111.0748 253.1178 -113228.3510 1254.6680 1.0801 0.0000 35265.9768 -52544.8848 308.9786 -87810.8616 -52360.9561 310.0929 -12412.9297 -103.1013 455963.0926 6.8843 4.9395 SMD 2110900 -24.6036 -3.21538 -16.0186 0 -0 19.98 PRESSURE: 2110900 -11102.8 -230.545 -166.536 -230.545 -11681.7 318.772 -171.748 320.147 -13042 GPRESSURE: 2110900 1480.15 -109.736 -102.774 -220.191 442.312 245.533 -62.8829 257.87 -928.733 PRESSAVG: 2110900 817.868 -27.4377 219.658 -27.4377 236.37 159.099 218.542 157.77 -1059.38 GPRESSAVG: 2110900 813.595 -21.9256 220.51 -31.4781 244.976 156.4 219.568 162.88 -1059.13 ENERGY: 2110900 6461.8947 12276.5925 5038.1816 235.4639 -113172.9626 1270.6716 0.9625 0.0000 35374.2480 -52514.9478 309.9272 -87889.1957 -52335.8598 310.1113 -11942.1833 331.2436 456595.5085 -1.7125 -0.1878 SMD 2111000 -24.4451 -3.32334 -15.9518 0 -0 15.2718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2111000 -11839.3 89.0971 125.297 89.0971 -12308.1 441.392 126.83 433.976 -13981.1 GPRESSURE: 2111000 165.634 98.9011 107.164 27.7059 39.1153 138.517 101.812 152.706 -1674.18 PRESSAVG: 2111000 852.969 -119.794 114.603 -119.794 342.097 100.632 111.035 100.607 -1204.61 GPRESSAVG: 2111000 842.399 -122.115 109.819 -131.018 335.26 110.129 102.485 86.1952 -1194.62 TIMING: 2111000 CPU: 49122.8, 0.0231744/step Wall: 49122.8, 0.0231744/step, 25.0348 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2111000 6496.0569 12201.9383 5120.4227 234.8507 -112868.4198 934.3630 1.4425 0.0000 35451.6913 -52427.6542 310.6057 -87879.3456 -52238.8334 310.7714 -12709.4887 -489.8105 457388.6466 -3.1802 -5.6543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2111000 WRITING COORDINATES TO DCD FILE AT STEP 2111000 WRITING COORDINATES TO RESTART FILE AT STEP 2111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2111000 FINISHED WRITING RESTART VELOCITIES SMD 2111100 -24.4691 -3.296 -15.9902 0 -0 17.8677 PRESSURE: 2111100 -11220.3 306.941 -287.791 306.941 -12506.6 354.828 -286.105 335.489 -13223.2 GPRESSURE: 2111100 953.162 200.351 67.6088 199.236 119.208 99.1579 18.1936 273.842 -1226.31 PRESSAVG: 2111100 885.64 4.76019 120.961 4.76019 267.509 65.2058 124.474 51.8926 -1153.45 GPRESSAVG: 2111100 890.782 3.90544 126.085 1.68545 263.205 45.9285 126.963 60.4193 -1158.91 ENERGY: 2111100 6432.7143 12351.3845 5076.4637 249.3260 -113236.1354 1150.3977 2.0507 0.0000 35432.1981 -52541.6004 310.4349 -87973.7985 -52359.0161 310.6217 -12316.6931 -51.3143 456308.5224 -0.0995 -1.6427 SMD 2111200 -24.6189 -4.06545 -15.6716 0 0 -4.33614 PRESSURE: 2111200 -11147.6 57.9447 67.3655 57.9447 -11695.8 170.377 71.6983 151.628 -13617.9 GPRESSURE: 2111200 874.013 41.4269 -76.1481 -258.315 583.518 108.733 6.61257 90.3923 -1213.34 PRESSAVG: 2111200 947.762 -29.3451 32.5432 -29.3451 290.648 59.6577 35.6144 41.488 -1146.82 GPRESSAVG: 2111200 952.411 -27.2727 33.9938 -15.2564 299.732 63.2986 45.538 43.616 -1144.75 ENERGY: 2111200 6459.3628 12351.3218 5107.2554 246.2388 -113108.0554 1084.6114 1.5136 0.0000 35237.8714 -52619.8800 308.7323 -87857.7514 -52435.2397 310.3426 -12153.7854 81.3975 456239.5622 30.5309 35.7991 SMD 2111300 -24.2766 -3.50002 -15.0917 0 0 -44.6935 PRESSURE: 2111300 -10833.1 131.867 487.083 131.867 -12058.7 411.653 485.538 405.893 -13327.6 GPRESSURE: 2111300 1221.17 101.4 480.153 -133.069 383.922 217.343 336.408 192.891 -875.305 PRESSAVG: 2111300 828.579 -57.2668 94.6055 -57.2668 308.104 81.5307 94.1237 72.1137 -1202.71 GPRESSAVG: 2111300 816.546 -57.7662 88.1068 -59.3309 309.16 88.7612 93.968 68.6459 -1200.3 ENERGY: 2111300 6425.9485 12311.5234 5042.4713 258.2985 -113373.0037 1279.6648 0.4883 0.0000 35308.7248 -52745.8842 309.3531 -88054.6089 -52562.1430 309.6796 -12073.1302 243.2610 455956.4182 -22.0098 -24.8643 SMD 2111400 -24.0345 -3.18437 -14.5155 0 0 -84.7976 PRESSURE: 2111400 -10933.8 -128.664 6.69082 -128.664 -12233.7 -97.1607 0.292383 -88.9235 -12778.2 GPRESSURE: 2111400 1307.57 -36.1355 103.333 -83.2548 165.552 56.3608 186.385 -53.524 -589.824 PRESSAVG: 2111400 850.482 -78.9401 85.5648 -78.9401 301.766 127.193 85.5096 125.492 -1108.24 GPRESSAVG: 2111400 858.114 -79.5788 98.7893 -72.1876 303.648 125.506 71.7684 119.137 -1118.42 ENERGY: 2111400 6416.1535 12150.1525 5053.5484 243.5930 -113547.1990 1416.1522 0.9606 0.0000 35434.7179 -52831.9209 310.4570 -88266.6388 -52648.1195 310.1782 -11981.8902 294.4319 456062.6234 14.6689 14.4483 SMD 2111500 -24.0441 -3.31288 -14.4952 0 0 -86.2768 PRESSURE: 2111500 -11408.2 -450.191 -102.33 -450.191 -12490 27.6404 -106.106 45.0444 -13635.3 GPRESSURE: 2111500 751.792 -208.588 -137.506 -96.1525 -318.19 -82.1218 -6.16928 81.7771 -1705.26 PRESSAVG: 2111500 876.801 -109.489 77.7115 -109.489 219.061 16.7598 73.9788 29.8863 -1117.13 GPRESSAVG: 2111500 877.146 -103.532 64.5002 -120.381 217.685 15.5496 81.2652 35.679 -1117.93 ENERGY: 2111500 6375.4474 12334.0010 5048.1325 265.8480 -113140.5811 1140.1797 2.1882 0.0000 35125.1155 -52849.6687 307.7444 -87974.7842 -52668.0550 309.5834 -12511.1745 -423.8871 456359.2604 -7.0899 -7.6984 SMD 2111600 -24.1133 -3.41462 -14.7522 0 0 -68.4954 PRESSURE: 2111600 -11281.2 -155.467 220.167 -155.467 -11354.6 -76.8038 215.628 -67.9126 -12848.4 GPRESSURE: 2111600 1096.87 -184.328 79.2852 -280.617 643.626 37.6893 44.2101 55.9967 -767.285 PRESSAVG: 2111600 849.429 -109.765 61.3227 -109.765 399.237 -24.128 55.2576 -13.3896 -1174.96 GPRESSAVG: 2111600 852.635 -110.409 62.2929 -114.044 385.044 -19.3356 49.7866 -18.2908 -1166.22 ENERGY: 2111600 6316.1619 12218.3679 5093.5116 248.2039 -113369.2072 1318.5298 1.3328 0.0000 35381.4502 -52791.6490 309.9903 -88173.0992 -52605.4846 309.5567 -11828.0554 324.4042 454981.5962 24.5685 23.8210 SMD 2111700 -23.7541 -3.33819 -14.9502 0 0 -54.8039 PRESSURE: 2111700 -11863.5 321.686 167.626 321.686 -12078.6 -7.28301 168.219 -6.48881 -13782.8 GPRESSURE: 2111700 628.676 81.5147 126.796 96.1429 175.677 24.7968 45.5219 -259.456 -1669.36 PRESSAVG: 2111700 699.916 -42.2742 70.9099 -42.2742 423.094 33.3396 67.9973 37.0547 -1126.92 GPRESSAVG: 2111700 698.102 -51.3936 78.1131 -46.2152 438.849 25.7458 66.239 41.8091 -1133.4 ENERGY: 2111700 6390.7993 12272.1522 5042.4895 249.9315 -113269.6601 1180.9689 1.9864 0.0000 35392.3224 -52739.0100 310.0855 -88131.3324 -52554.0731 310.6824 -12574.9570 -288.3362 455766.1376 -1.3045 1.1851 SMD 2111800 -23.8851 -3.54521 -15.1503 0 0 -40.9722 PRESSURE: 2111800 -11983.8 81.803 584.319 81.803 -12028.8 433.783 592.886 433.517 -13174.9 GPRESSURE: 2111800 396.585 -158.047 425.818 -101.651 281.38 223.345 505.649 201.688 -1053.56 PRESSAVG: 2111800 769.174 -20.6344 79.9075 -20.6344 425.398 91.6861 85.9913 92.3177 -1212.57 GPRESSAVG: 2111800 768.171 -10.7263 67.1044 -20.0939 423.196 98.8803 103.225 92.1178 -1209.32 ENERGY: 2111800 6439.4900 12167.5706 5068.6871 249.4110 -113406.0110 1333.7029 1.1107 0.0000 35471.4171 -52674.6216 310.7785 -88146.0387 -52495.6430 311.0815 -12395.8380 -125.1990 455315.0061 -5.9997 -5.9841 SMD 2111900 -24.6068 -3.03608 -14.9883 0 0 -52.2982 PRESSURE: 2111900 -11438.7 -232.817 -65.3663 -232.817 -11581.6 192.311 -43.6745 182.736 -12656.5 GPRESSURE: 2111900 934.973 -234.028 86.7379 -313.111 799.723 38.9576 129.53 -69.4065 -406.791 PRESSAVG: 2111900 657.953 -100.153 102.942 -100.153 376.492 127.448 109.045 123.937 -1048.4 GPRESSAVG: 2111900 660.794 -100.688 107.738 -90.0762 373.651 130.937 96.3367 125.793 -1043 ENERGY: 2111900 6347.5839 12312.5928 5105.2570 250.6395 -113538.1244 1330.8977 1.1032 0.0000 35386.7144 -52803.3358 310.0364 -88190.0502 -52614.5851 309.6902 -11892.2734 442.6347 454760.9318 -4.6522 -2.8517 SMD 2112000 -24.0504 -3.35918 -15.058 0 0 -47.524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2112000 -11798.2 -307.017 112.337 -307.017 -12155.8 695.621 117.498 695.78 -13458.5 GPRESSURE: 2112000 601.468 78.5334 117.358 -210.723 212.274 377.445 58.016 253.729 -1360.75 PRESSAVG: 2112000 669.064 -61.3113 130.845 -61.3113 416.125 224.499 147.245 220.1 -1061.6 GPRESSAVG: 2112000 675.194 -67.3753 134.19 -55.008 415.097 212.02 151.202 225.369 -1063.25 TIMING: 2112000 CPU: 49146.1, 0.0232477/step Wall: 49146.1, 0.0232477/step, 25.1075 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2112000 6530.8700 12176.4035 5073.9001 256.1301 -113177.4804 1192.9296 2.9082 0.0000 35101.5471 -52842.7919 307.5379 -87944.3389 -52661.0197 309.4618 -12470.8238 -182.3346 455195.8159 7.8635 9.0132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2112000 WRITING COORDINATES TO DCD FILE AT STEP 2112000 WRITING COORDINATES TO RESTART FILE AT STEP 2112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2112000 FINISHED WRITING RESTART VELOCITIES SMD 2112100 -24.0168 -3.45304 -15.1731 0 0 -39.5967 PRESSURE: 2112100 -11644.8 -63.7283 184.563 -63.7283 -11574.6 55.2231 179.603 47.1267 -13041.3 GPRESSURE: 2112100 801.016 64.7233 254.529 156.659 790.099 13.2155 137.326 83.7294 -791.314 PRESSAVG: 2112100 693.135 -58.6484 152.859 -58.6484 539.489 226.181 152.664 219.643 -1198.1 GPRESSAVG: 2112100 684.292 -47.9724 144.76 -67.0872 543.111 236.953 143.678 206.399 -1205.71 ENERGY: 2112100 6434.9831 12247.3708 5067.2958 260.5680 -113429.3350 1405.1880 3.2447 0.0000 35195.0626 -52815.6219 308.3572 -88010.6845 -52627.4278 309.5379 -12086.8997 266.6005 454383.8948 11.5066 7.2317 SMD 2112200 -24.241 -3.07281 -15.0964 0 0 -44.9949 PRESSURE: 2112200 -11815.5 -201.042 292.601 -201.042 -12492.2 -128.253 297.682 -127.367 -13479.3 GPRESSURE: 2112200 302.806 -238.29 96.9283 -18.4951 -63.2656 10.44 223.67 -44.9712 -1500.09 PRESSAVG: 2112200 726.592 37.5741 135.819 37.5741 467.12 99.947 136.148 93.4225 -1141.63 GPRESSAVG: 2112200 729.92 29.6861 139.416 43.7327 458.519 101.108 135.662 100.31 -1145.22 ENERGY: 2112200 6385.0273 12288.9215 5079.2547 242.2779 -113173.6528 1071.4628 1.9983 0.0000 35299.7644 -52804.9459 309.2746 -88104.7103 -52618.7375 310.0087 -12595.6608 -420.1831 455451.0163 17.3624 14.4066 LDB: ============= START OF LOAD BALANCING ============== 49195.1 LDB: ============== END OF LOAD BALANCING =============== 49195.1 SMD 2112300 -24.3278 -2.64669 -14.9325 0 0 -56.452 PRESSURE: 2112300 -11200.4 -794.926 -108.884 -794.926 -11097.8 21.8129 -109.713 21.8623 -12825.4 GPRESSURE: 2112300 854.614 -513.705 15.1416 -379.179 673.322 233.731 -64.1333 -16.3487 -894.776 PRESSAVG: 2112300 650.009 -130.456 73.1475 -130.456 463.904 34.1631 66.5213 35.6875 -1160.32 GPRESSAVG: 2112300 641.572 -125.136 77.2952 -144.555 466.014 42.1195 73.7427 34.5948 -1148.64 ENERGY: 2112300 6310.7235 12297.9306 5109.0691 250.3614 -113116.1063 1096.8740 1.2222 0.0000 35198.3280 -52851.5975 308.3859 -88049.9254 -52669.2362 309.4435 -11707.8894 211.0533 454887.7105 -15.4701 -13.6857 LDB: ============= START OF LOAD BALANCING ============== 49197.4 LDB: TIME 49197.4 LOAD: AVG 1.54566 MAX 1.58771 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2632 LDB: TIME 49197.4 LOAD: AVG 1.54566 MAX 1.58771 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2632 LDB: ============== END OF LOAD BALANCING =============== 49197.4 SMD 2112400 -23.9187 -2.28134 -14.8943 0 0 -59.1728 PRESSURE: 2112400 -11402.7 -605.749 87.3054 -605.749 -11696.5 -104.969 102.406 -103.168 -13736.7 GPRESSURE: 2112400 978.637 -161.18 -40.4161 -290.108 281.231 -21.962 10.972 -98.7343 -1416.91 PRESSAVG: 2112400 711.09 -230.893 29.7246 -230.893 458.76 16.7487 46.9772 14.1488 -1155.02 GPRESSAVG: 2112400 718.834 -235.213 29.1067 -211.738 452.324 10.3892 52.1948 9.58311 -1160.4 ENERGY: 2112400 6400.3391 12136.8122 5092.5438 252.0146 -113114.6861 1081.8300 1.9682 0.0000 35241.2379 -52907.9402 308.7618 -88149.1781 -52724.4537 309.1953 -12278.6117 -52.3468 455003.2974 4.9435 3.5872 SMD 2112500 -23.5715 -2.51205 -15.0782 0 0 -46.4673 PRESSURE: 2112500 -12033.4 -541.964 284.127 -541.964 -11429.2 -193.236 285.751 -198.696 -13656 GPRESSURE: 2112500 393.119 -241.521 55.726 -50.8715 569.876 -58.0228 92.4199 3.08284 -1149.06 PRESSAVG: 2112500 598.195 -134.387 62.897 -134.387 556.637 -26.298 67.7987 -26.0742 -1217.37 GPRESSAVG: 2112500 591.749 -145.255 64.0284 -135.179 561.347 -24.9097 63.2306 -22.3622 -1219.49 ENERGY: 2112500 6361.2812 12372.1561 5052.3580 251.4199 -113131.3577 1154.3732 1.2148 0.0000 35019.3372 -52919.2173 306.8177 -87938.5544 -52730.2936 309.6628 -12372.8491 -62.0217 454815.6043 -20.8454 -22.1305 SMD 2112600 -23.8195 -2.70835 -15.5076 0 0 -16.6995 PRESSURE: 2112600 -11598.2 -387.747 110.199 -387.747 -11223.7 -127.431 118.454 -133.723 -13443.4 GPRESSURE: 2112600 506.381 -283.333 141.9 -154.796 405.366 -96.3101 1.59564 -183.062 -1377.26 PRESSAVG: 2112600 690.925 -51.1771 86.4262 -51.1771 448.137 -71.976 86.6572 -76.3134 -1112.7 GPRESSAVG: 2112600 699.555 -37.7793 84.5826 -63.8517 446.888 -87.3478 84.0845 -74.7504 -1112.93 ENERGY: 2112600 6376.7500 12191.7937 5070.8466 265.9731 -113053.9858 1076.1517 0.9256 0.0000 35168.7384 -52902.8068 308.1266 -88071.5452 -52717.5398 309.1035 -12088.4288 -155.1720 455786.0145 8.7880 11.1705 SMD 2112700 -24.0781 -3.17623 -15.1042 0 0 -44.8028 PRESSURE: 2112700 -11938.1 -350.058 -127.544 -350.058 -11469.8 -127.127 -122.029 -127.833 -14008 GPRESSURE: 2112700 136.288 -32.5895 41.3201 -70.7551 505.043 105.601 17.5606 -47.2901 -1809 PRESSAVG: 2112700 592.949 -27.7879 69.8017 -27.7879 608.664 -24.7018 76.7945 -27.8208 -1230.6 GPRESSAVG: 2112700 590.245 -14.191 75.1727 -31.7086 616.096 -18.9179 77.1619 -28.6182 -1226.31 ENERGY: 2112700 6380.8467 12329.2431 5067.1137 235.9705 -112929.3478 899.9818 2.2547 0.0000 35145.4572 -52868.4801 307.9226 -88013.9373 -52682.5373 309.8034 -12471.9705 -389.2225 455948.2033 -9.6619 -6.6574 SMD 2112800 -24.5708 -3.01572 -15.0614 0 0 -47.8446 PRESSURE: 2112800 -11765.5 -215 -196.04 -215 -11951.3 -428.775 -191.876 -433.111 -13320.3 GPRESSURE: 2112800 611.831 -50.1814 35.5698 -106.615 455.458 -393.705 175.394 -195.489 -1283.74 PRESSAVG: 2112800 663.203 -14.3289 38.3639 -14.3289 494.157 -110.678 41.0439 -113.59 -1188.82 GPRESSAVG: 2112800 664.206 -29.1576 41.4011 -3.49684 491.396 -108.131 46.808 -103.752 -1192.87 ENERGY: 2112800 6450.4958 12281.9948 5050.0079 245.7004 -112949.1054 1126.3968 2.4595 0.0000 34840.9993 -52951.0508 305.2552 -87792.0501 -52768.7522 309.0111 -12345.6704 -72.1511 456100.9034 -10.4865 -12.4227 SMD 2112900 -24.3176 -3.30151 -14.9785 0 0 -53.6726 PRESSURE: 2112900 -12105 -86.5817 80.3071 -86.5817 -11953.9 63.1128 81.8681 54.0393 -13341.4 GPRESSURE: 2112900 192.204 21.5716 97.1628 -43.9652 486.299 -115.23 340.216 -97.0648 -1474.7 PRESSAVG: 2112900 640.391 -122.684 32.9125 -122.684 575.543 50.0327 42.0985 41.7015 -1178.11 GPRESSAVG: 2112900 637.812 -133.035 30.1139 -133.801 577.988 54.6257 39.9857 25.2199 -1181.31 ENERGY: 2112900 6467.0422 12129.2133 5036.0643 247.4263 -113241.2243 1161.9983 1.5287 0.0000 35262.4378 -52935.5134 308.9475 -88197.9512 -52752.3727 308.4361 -12466.7701 -265.3990 455420.3382 12.6073 11.4949 SMD 2113000 -24.2322 -3.43338 -15.1885 0 0 -39.1486 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2113000 -11327 -219.771 56.547 -219.771 -11366.2 -123.864 50.9069 -127.297 -12797.3 GPRESSURE: 2113000 682.291 -88.2732 44.953 -134.703 846.377 -109.157 75.1786 -156.085 -967.469 PRESSAVG: 2113000 630.413 -118.793 58.7964 -118.793 548.909 -101.986 59.8049 -108.574 -1149.85 GPRESSAVG: 2113000 632.395 -109.548 55.5227 -108.936 541.671 -107.343 55.4806 -92.5559 -1140.26 TIMING: 2113000 CPU: 49169.1, 0.023052/step Wall: 49169.1, 0.023052/step, 24.8898 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2113000 6360.5151 12265.8750 5023.5521 234.3889 -113286.9394 1229.8485 1.2552 0.0000 35147.9561 -53023.5484 307.9445 -88171.5046 -52839.7452 309.2221 -11830.1337 187.0662 455934.8391 9.8229 11.2698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2113000 WRITING COORDINATES TO DCD FILE AT STEP 2113000 WRITING COORDINATES TO RESTART FILE AT STEP 2113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2113000 FINISHED WRITING RESTART VELOCITIES SMD 2113100 -24.1713 -3.6313 -15.4211 0 0 -23.0614 PRESSURE: 2113100 -11571.3 -36.2173 17.9169 -36.2173 -11855.1 -429.888 5.60205 -423.485 -13322.8 GPRESSURE: 2113100 562.775 -76.8911 -104.617 67.1123 565.43 -104.256 -12.3862 -179.375 -1078.58 PRESSAVG: 2113100 608.147 -137.88 15.525 -137.88 564.766 -23.5652 3.92625 -20.7346 -1238.18 GPRESSAVG: 2113100 603.249 -143.888 15.8024 -138.171 564.1 -16.7102 5.8602 -25.2099 -1235.57 ENERGY: 2113100 6468.8387 12247.7727 4997.8885 246.7210 -113444.9353 1264.0956 1.7886 0.0000 35195.7051 -53022.1251 308.3629 -88217.8301 -52833.0593 308.8218 -12249.7131 16.5418 455604.2212 -21.7566 -22.7420 SMD 2113200 -24.0284 -3.5613 -15.5716 0 0 -12.6758 PRESSURE: 2113200 -10953 -183.902 157.588 -183.902 -11437.1 -234.457 148.893 -216.796 -13363.5 GPRESSURE: 2113200 1094.26 -252.409 -7.4037 -66.1926 875.893 -129.562 139.508 -103.065 -1041.31 PRESSAVG: 2113200 732.141 -131.537 7.78686 -131.537 510.754 -58.8876 -2.47179 -45.8559 -1188.33 GPRESSAVG: 2113200 732.366 -127.46 14.4274 -124.035 513.033 -65.3138 -2.8062 -51.7354 -1193.61 ENERGY: 2113200 6466.2382 12225.2666 5101.1060 261.1640 -113497.2048 1344.9425 2.0196 0.0000 35077.7032 -53018.7647 307.3290 -88096.4679 -52829.1389 308.3914 -11917.8649 309.6135 455741.9638 18.1882 17.2643 SMD 2113300 -24.4452 -3.01578 -15.5633 0 0 -13.3189 PRESSURE: 2113300 -10961.4 -170.077 276.275 -170.077 -11465.7 -129.647 274.405 -108.386 -13421.6 GPRESSURE: 2113300 625.247 -178.295 251.451 -151.327 549.984 -25.7619 176.443 -65.0596 -1012.62 PRESSAVG: 2113300 675.831 -150.964 107.275 -150.964 457.207 -146.572 104.087 -126.198 -1153.59 GPRESSAVG: 2113300 686.126 -153.328 97.0823 -164.075 452.082 -143.846 106.969 -127.441 -1154.29 ENERGY: 2113300 6364.5773 12201.8653 5086.7166 234.6148 -113282.4980 1171.3227 2.3444 0.0000 35232.1029 -52988.9540 308.6818 -88221.0569 -52806.1188 308.5693 -11949.5749 54.2031 455326.1897 -6.8513 -5.3611 SMD 2113400 -24.5913 -2.97397 -15.4193 0 0 -23.3953 PRESSURE: 2113400 -12075.1 -1.68447 -87.7676 -1.68447 -12233.3 71.7776 -81.4252 80.4039 -14446.1 GPRESSURE: 2113400 149.249 50.3485 112.328 -15.0662 144.855 105.568 192.822 150.799 -1869.63 PRESSAVG: 2113400 720.797 -33.239 128.446 -33.239 623.269 -1.58401 131.84 11.9584 -1277.18 GPRESSAVG: 2113400 720.838 -30.9993 130.791 -22.0654 638.023 9.73644 128.607 7.91676 -1272.58 ENERGY: 2113400 6375.4901 12235.3114 5137.3289 255.1613 -113271.2272 988.6712 1.7034 0.0000 35347.4857 -52930.0751 309.6927 -88277.5608 -52739.4709 310.4037 -12918.1638 -525.1760 455755.0777 22.2940 28.7606 SMD 2113500 -24.6287 -3.21452 -15.1992 0 0 -38.7539 PRESSURE: 2113500 -11335.4 -303.129 -47.7563 -303.129 -12001.8 -63.8541 -47.4043 -55.6884 -14102.1 GPRESSURE: 2113500 626.55 1.37063 52.0889 -54.6796 219.083 -39.5998 -74.3988 56.7576 -1614.41 PRESSAVG: 2113500 726.955 2.70867 55.4352 2.70867 543.479 -110.745 59.8582 -102.304 -1307.04 GPRESSAVG: 2113500 717.486 1.92284 54.0628 -11.1545 535.594 -123.324 55.7223 -93.1873 -1309.47 ENERGY: 2113500 6419.4045 12370.7265 5117.1970 245.9864 -113069.2723 881.4293 2.1969 0.0000 35055.4271 -52976.9045 307.1338 -88032.3316 -52785.7551 309.2779 -12479.7735 -256.2590 456589.3406 -12.2027 -18.7963 SMD 2113600 -24.3168 -3.21103 -14.4466 0 0 -91.1132 PRESSURE: 2113600 -11470.8 -76.0746 -18.3196 -76.0746 -11663.7 182.498 -26.0365 192.391 -13793.8 GPRESSURE: 2113600 836.718 160.469 -115.187 61.609 557.259 -47.6176 -0.213541 209.247 -1487.84 PRESSAVG: 2113600 678.728 -8.00492 79.8556 -8.00492 476.951 50.3155 81.9222 57.4711 -1193.31 GPRESSAVG: 2113600 680.772 -11.186 66.4893 -1.95491 476.113 54.8092 95.5637 59.3543 -1200.9 ENERGY: 2113600 6379.9869 12256.5541 5105.0721 227.2045 -113539.4209 1411.1539 2.4032 0.0000 35160.7035 -52996.3428 308.0562 -88157.0463 -52806.6369 308.9861 -12309.4085 -31.2876 455434.1746 -12.5440 -14.6705 SMD 2113700 -23.6665 -3.77741 -14.1335 0 0 -112.94 PRESSURE: 2113700 -11670.8 -76.4671 474.938 -76.4671 -11419.7 337.229 473.125 345.087 -13342.9 GPRESSURE: 2113700 433.113 84.7758 67.5026 62.8325 384.963 242.697 215.651 292.169 -1283.1 PRESSAVG: 2113700 677.186 -90.1181 134.934 -90.1181 546.733 124.241 132.189 136.429 -1175.57 GPRESSAVG: 2113700 686.776 -85.245 144.193 -95.4014 541.773 119.178 120.534 125.542 -1179.61 ENERGY: 2113700 6449.2535 12291.0522 5047.9884 219.3423 -113013.5368 1016.8770 2.8353 0.0000 35047.2942 -52938.8939 307.0626 -87986.1881 -52750.6877 308.5398 -12144.4711 -155.0065 455559.6473 16.1171 16.3132 SMD 2113800 -23.2655 -3.51393 -14.4603 0 0 -90.3026 PRESSURE: 2113800 -11433.1 154.977 610.496 154.977 -11779.6 129.817 612.979 141.42 -12947.4 GPRESSURE: 2113800 692.444 233.583 253.517 -56.3721 247.416 80.9733 352.23 67.6463 -1028.77 PRESSAVG: 2113800 677.863 5.39292 150.936 5.39292 450.711 59.0802 151.188 65.3766 -1045.64 GPRESSAVG: 2113800 676.83 0.936931 153.151 14.1442 448.244 67.9164 150.881 69.4913 -1042.59 ENERGY: 2113800 6337.8556 12348.4194 5049.1355 219.4969 -113280.7550 1146.4639 0.9833 0.0000 35232.8112 -52945.5893 308.6880 -88178.4004 -52756.1411 308.9004 -12053.3790 -29.6376 455166.0253 27.6451 27.4932 SMD 2113900 -23.4597 -3.3254 -14.471 0 0 -89.6304 PRESSURE: 2113900 -10806.6 -227.825 129.788 -227.825 -11644 142.483 120.547 161.911 -13241.7 GPRESSURE: 2113900 1215.4 -178.672 243.552 -168.87 377.834 70.0574 136.848 123.419 -1316.41 PRESSAVG: 2113900 775.081 7.23401 125.826 7.23401 399.661 -62.3165 122.947 -47.1187 -1153.34 GPRESSAVG: 2113900 760.163 25.0207 124.176 1.70532 409.939 -65.4647 128.824 -43.0663 -1150.04 ENERGY: 2113900 6373.0296 12342.7141 5123.0362 243.9659 -113257.1997 1079.8999 2.1163 0.0000 35203.3811 -52889.0566 308.4301 -88092.4377 -52707.7116 309.3525 -11897.4308 92.2754 455032.3694 7.1329 6.6867 SMD 2114000 -23.3082 -3.99814 -14.5423 0 0 -84.7469 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2114000 -11783.8 -12.3833 39.3637 -12.3833 -11565.5 -227.813 23.9419 -207.91 -13479.5 GPRESSURE: 2114000 313.386 161.639 124.143 111.982 305.223 -151.401 32.5779 21.6877 -1571.51 PRESSAVG: 2114000 656.529 -15.2283 89.2143 -15.2283 564.216 2.67507 73.4135 20.9578 -1295.7 GPRESSAVG: 2114000 655.421 -28.1544 88.8988 -14.256 570.677 -0.908227 78.4621 18.3227 -1294.1 TIMING: 2114000 CPU: 49192.3, 0.023215/step Wall: 49192.3, 0.023215/step, 25.0593 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2114000 6503.4035 12305.4750 5058.6153 249.3607 -113317.9715 1226.8560 2.0674 0.0000 35123.8153 -52848.3784 307.7330 -87972.1937 -52666.7510 309.2429 -12276.2808 -317.6321 455600.3791 -24.9839 -22.6685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2114000 WRITING COORDINATES TO DCD FILE AT STEP 2114000 WRITING COORDINATES TO RESTART FILE AT STEP 2114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2114000 FINISHED WRITING RESTART VELOCITIES SMD 2114100 -23.4993 -3.99082 -14.969 0 0 -55.1668 PRESSURE: 2114100 -11301.1 -320.672 -99.4992 -320.672 -11144.3 109.668 -107.862 119.842 -13176.2 GPRESSURE: 2114100 896.365 -97.9028 239.36 -37.1212 802.461 18.6605 271.7 13.4585 -992.938 PRESSAVG: 2114100 708.633 -52.5089 240.999 -52.5089 515.258 -36.1887 229.912 -17.6914 -1140.48 GPRESSAVG: 2114100 717.489 -47.7588 249.069 -45.1047 508.403 -38.0639 221.271 -20.7186 -1139.89 ENERGY: 2114100 6407.3289 12311.5788 5131.0646 238.1272 -113210.1062 1142.3720 1.8972 0.0000 35026.5146 -52951.2228 306.8805 -87977.7374 -52759.9147 308.2673 -11873.8817 235.2959 456418.1745 27.8037 28.6685 SMD 2114200 -23.5619 -3.78006 -14.7512 0 0 -70.3653 PRESSURE: 2114200 -10971.1 12.8166 307.174 12.8166 -11677.8 -258.701 287.587 -243.533 -13814.1 GPRESSURE: 2114200 917.918 15.6789 249.579 104.365 392.428 -238.501 229.314 -208.002 -1556.72 PRESSAVG: 2114200 702.391 7.29343 76.4753 7.29343 446.828 -72.7517 64.0958 -58.686 -1291.52 GPRESSAVG: 2114200 705.936 4.49582 77.9309 4.23762 450.817 -68.0753 58.5693 -52.7223 -1289.4 ENERGY: 2114200 6444.5005 12233.1503 5136.9336 255.8952 -113466.9963 1310.8369 2.9811 0.0000 35178.0472 -52904.6515 308.2082 -88082.6986 -52721.2491 308.4779 -12154.3537 -82.1237 455092.2392 -47.4331 -44.2163 SMD 2114300 -23.6034 -3.94505 -14.903 0 0 -59.8914 PRESSURE: 2114300 -11622.7 8.08825 550.178 8.08825 -12096.2 -41.73 529.737 -33.8766 -13944.4 GPRESSURE: 2114300 441.794 154.197 430.776 131.57 148.164 -90.4283 254.628 49.84 -1803.56 PRESSAVG: 2114300 778.687 64.7407 125.022 64.7407 495.689 -57.9681 104.296 -45.754 -1228.65 GPRESSAVG: 2114300 771.533 55.4487 113.49 62.0757 495.402 -53.0386 107.942 -46.9155 -1225.73 ENERGY: 2114300 6577.1720 12366.3241 5124.8975 249.1432 -112922.3930 754.0431 2.3892 0.0000 35094.8181 -52753.6060 307.4790 -87848.4241 -52571.7923 309.5585 -12554.4384 -404.5330 456147.8059 15.2403 13.7347 SMD 2114400 -23.5783 -3.75166 -14.8264 0 0 -65.2859 PRESSURE: 2114400 -11464.5 -270.569 -100.057 -270.569 -12453.5 -332.974 -112.506 -325.024 -14293.7 GPRESSURE: 2114400 603.337 -131.297 -121.343 -82.7388 194.843 -86.9248 -139.782 3.61601 -1876.35 PRESSAVG: 2114400 748.102 56.3701 27.995 56.3701 505.235 -16.7823 13.087 -7.22519 -1226.67 GPRESSAVG: 2114400 751.532 68.6912 34.0932 50.2712 503.626 -20.4589 11.0116 -7.79285 -1224.74 ENERGY: 2114400 6581.9009 12209.1656 5060.8805 249.2227 -112979.2436 949.6775 1.7632 0.0000 35175.6259 -52751.0072 308.1870 -87926.6331 -52565.9910 309.9957 -12737.2265 -359.3884 457572.2612 8.8906 10.1382 SMD 2114500 -23.4242 -3.48114 -14.6914 0 0 -74.7312 PRESSURE: 2114500 -11396.9 -409.632 2.87223 -409.632 -12374.5 -142.411 -2.47027 -147.836 -13768.9 GPRESSURE: 2114500 912.722 -121.298 -69.7056 -142.119 135.054 -28.4682 -47.7419 37.3772 -1378.81 PRESSAVG: 2114500 820.593 11.332 54.9576 11.332 375.603 -80.0992 49.4981 -78.6693 -1209.84 GPRESSAVG: 2114500 816.312 10.8091 53.3157 17.6415 367.64 -78.5994 52.894 -81.435 -1218.7 ENERGY: 2114500 6497.0647 12200.8745 5097.1362 242.1626 -112999.3640 1006.7774 0.7237 0.0000 35245.1174 -52709.5075 308.7958 -87954.6249 -52526.9644 309.1589 -12513.4349 -110.3435 457232.7658 -4.5487 -11.5831 SMD 2114600 -23.3638 -3.16134 -14.8002 0 0 -67.2445 PRESSURE: 2114600 -10999.8 -116.016 -66.8432 -116.016 -12102.9 47.2789 -64.6913 41.8564 -13115.9 GPRESSURE: 2114600 1381.89 -188.172 -5.45457 -165.438 404.886 89.5628 -72.4568 -15.4824 -889.865 PRESSAVG: 2114600 803.851 -48.7818 90.5051 -48.7818 386.671 25.1184 88.7237 17.9751 -1219.11 GPRESSAVG: 2114600 804.64 -56.9966 99.4373 -38.9102 384.725 17.7199 82.4501 12.5277 -1214.99 ENERGY: 2114600 6449.0198 12288.4719 5096.3525 254.5195 -113395.6927 1250.4372 0.9994 0.0000 35334.7617 -52721.1306 309.5812 -88055.8923 -52540.6286 309.5461 -12072.8608 298.9717 456743.3873 -9.5303 -8.5414 SMD 2114700 -23.0742 -3.15151 -14.7721 0 0 -69.2615 PRESSURE: 2114700 -12001.3 56.1546 -377.381 56.1546 -11482.2 -192.288 -365.917 -190.17 -13438 GPRESSURE: 2114700 318.272 -40.0695 62.937 -132.318 538.718 -151.731 -84.8575 -176.353 -1465.04 PRESSAVG: 2114700 834.598 -23.1818 120.051 -23.1818 259.167 -26.4358 129.166 -27.686 -1052.9 GPRESSAVG: 2114700 832.556 -25.3523 117.302 -29.6575 259.853 -20.1513 135.356 -27.4152 -1060.03 ENERGY: 2114700 6521.7113 12191.6482 5063.3401 254.2351 -113315.9699 1286.3373 1.8322 0.0000 35185.4410 -52811.4246 308.2730 -87996.8656 -52630.1865 309.8431 -12307.1687 -202.6819 457292.8245 13.6214 10.7915 SMD 2114800 -23.1861 -2.91049 -14.5405 0 0 -85.427 PRESSURE: 2114800 -11524.9 209.297 -42.3435 209.297 -11574.4 -119.952 -32.3623 -113.646 -13181.5 GPRESSURE: 2114800 656.749 156.214 124.854 178.606 409.891 29.8667 -17.4862 33.2112 -1235.56 PRESSAVG: 2114800 715.301 50.5517 8.40832 50.5517 515.731 91.7429 19.8202 96.8651 -1138.35 GPRESSAVG: 2114800 713.716 52.4722 1.70461 43.1842 514.263 71.4772 26.3254 103.687 -1132.89 ENERGY: 2114800 6496.1482 12290.1622 5044.8394 237.9746 -113131.4177 960.1473 1.0935 0.0000 35245.2319 -52855.8207 308.7968 -88101.0526 -52669.4009 310.0175 -12093.5882 -56.3060 457010.5504 30.8948 31.6962 SMD 2114900 -23.322 -2.65392 -14.4744 0 0 -90.0833 PRESSURE: 2114900 -11180 444.098 -201.596 444.098 -11025.9 -135.599 -195.227 -127.384 -13006.7 GPRESSURE: 2114900 847.263 65.6159 -153.616 279.161 825.48 -86.6784 -204.025 -141.711 -988.594 PRESSAVG: 2114900 705.187 115.882 29.7013 115.882 454.588 19.561 41.0409 27.1919 -1145.08 GPRESSAVG: 2114900 711.104 127.322 36.0937 119.121 456.077 38.697 34.7141 28.3602 -1141.58 ENERGY: 2114900 6477.9777 12201.5933 5061.6254 239.7437 -113500.2665 1268.3802 0.6258 0.0000 35271.2828 -52979.0377 309.0250 -88250.3205 -52786.2095 309.3919 -11737.5225 228.0496 454712.1731 4.8994 8.5320 SMD 2115000 -23.0113 -2.68013 -14.4749 0 0 -90.1225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2115000 -11596.1 298.417 -197.298 298.417 -12155.5 281.014 -196.851 288.317 -13362 GPRESSURE: 2115000 452.207 124.322 3.17684 196.723 -128.085 126.382 -107.112 133.113 -1138.97 PRESSAVG: 2115000 666.783 53.7141 62.3733 53.7141 447.251 105.55 65.7192 113.158 -1055.83 GPRESSAVG: 2115000 674.578 53.2686 56.17 58.1507 462.171 104.699 75.1087 97.9337 -1062.73 TIMING: 2115000 CPU: 49215.6, 0.0232889/step Wall: 49215.6, 0.0232889/step, 25.1326 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2115000 6506.9224 12327.1317 5070.2022 256.7012 -113436.0619 1123.5358 1.2133 0.0000 35067.1014 -53083.2540 307.2361 -88150.3554 -52894.8285 309.0464 -12371.2082 -271.6143 454782.6413 19.4012 24.6721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2115000 WRITING COORDINATES TO DCD FILE AT STEP 2115000 WRITING COORDINATES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART VELOCITIES SMD 2115100 -22.4785 -2.30753 -15.0242 0 0 -52.0266 PRESSURE: 2115100 -12013.2 108.321 121.117 108.321 -11569.9 310.101 116.003 318.357 -12922 GPRESSURE: 2115100 585.226 5.52171 37.4921 -115.071 660.842 212.505 111.93 274.922 -572.243 PRESSAVG: 2115100 558.222 -28.4232 51.7703 -28.4232 439.462 86.4995 48.1931 95.9162 -1054.44 GPRESSAVG: 2115100 556.335 -43.0614 55.2384 -23.4635 427.68 78.5337 35.9918 111.642 -1042.55 ENERGY: 2115100 6406.0083 12311.7903 5118.5124 271.6358 -113435.7526 1171.9329 0.8873 0.0000 35072.8236 -53082.1621 307.2863 -88154.9857 -52894.8529 308.5561 -12168.3333 224.6080 454942.0272 -18.9187 -19.5103 SMD 2115200 -22.7049 -2.15741 -15.4556 0 0 -22.1207 PRESSURE: 2115200 -11495.9 98.1386 251.271 98.1386 -11814.2 27.0936 253.424 40.0525 -12912.4 GPRESSURE: 2115200 854.551 104.609 75.5941 -19.6789 417.949 121.22 64.168 -53.9144 -867.76 PRESSAVG: 2115200 561.234 46.3913 54.2935 46.3913 468.02 29.6169 52.2424 39.9714 -1077.6 GPRESSAVG: 2115200 568.006 60.1947 55.1793 32.9372 467.434 36.0589 52.7746 37.2975 -1084.82 ENERGY: 2115200 6398.4131 12274.9692 5090.7111 251.7568 -113509.2748 1309.7325 1.0210 0.0000 35095.6771 -53086.9941 307.4865 -88182.6712 -52897.6416 308.3630 -12074.1935 134.9136 455111.0057 -16.1155 -16.4609 SMD 2115300 -23.0867 -2.30217 -15.3269 0 0 -31.1337 PRESSURE: 2115300 -12144.5 -230.903 82.8932 -230.903 -12045 96.325 79.8976 105.119 -13144.8 GPRESSURE: 2115300 347.003 -110.603 8.28421 117.996 393.504 119.479 266.92 78.4152 -1095.33 PRESSAVG: 2115300 675.061 -7.55913 154.125 -7.55913 520.9 -36.9855 154.8 -26.2316 -1126.66 GPRESSAVG: 2115300 668.935 -8.00786 146.718 4.91961 523.13 -35.2244 164.57 -24.8368 -1128.49 ENERGY: 2115300 6429.0280 12150.9391 5046.8445 259.8482 -113610.2880 1255.3795 0.7770 0.0000 35363.8917 -53103.5801 309.8364 -88467.4718 -52910.9010 308.4694 -12444.7530 -118.2754 454999.6576 23.0997 21.1914 SMD 2115400 -23.1721 -2.72176 -15.3154 0 0 -31.9998 PRESSURE: 2115400 -11993 120.876 55.7372 120.876 -11593.2 -270.387 53.4563 -251.45 -12963.1 GPRESSURE: 2115400 696.583 137.069 63.704 63.188 754.966 -138.357 61.285 -194.63 -913.088 PRESSAVG: 2115400 708.003 9.3168 117.799 9.3168 262.419 4.59524 114.934 21.8822 -994.596 GPRESSAVG: 2115400 711.809 11.5177 125.016 0.111627 257.483 6.876 112.102 18.0289 -992.753 ENERGY: 2115400 6447.1421 12207.4321 5090.5238 239.7298 -113308.7763 1188.1240 1.2613 0.0000 35036.6127 -53097.9505 306.9690 -88134.5632 -52915.8929 308.0557 -12183.1388 179.4871 456111.0270 -8.0580 -7.8202 SMD 2115500 -23.154 -2.62609 -15.0598 0 0 -49.8288 PRESSURE: 2115500 -12176.3 -168.518 128.74 -168.518 -12319.2 -15.6042 125.304 -5.38784 -12773.2 GPRESSURE: 2115500 332.745 -88.0603 124.571 112.31 71.3101 48.2228 24.2185 117.764 -976.978 PRESSAVG: 2115500 807.462 -101.338 121.244 -101.338 309.581 -6.22997 120.058 6.84258 -1095.37 GPRESSAVG: 2115500 805.832 -107.87 127.078 -105.246 314.062 -9.10591 116.882 17.9751 -1093.45 ENERGY: 2115500 6474.5066 12278.9207 5076.1589 237.1510 -113504.6721 1313.3638 0.7685 0.0000 35033.5811 -53090.2215 306.9424 -88123.8027 -52902.4624 308.5001 -12422.8929 -190.9745 456646.9144 7.2236 8.8142 SMD 2115600 -22.9076 -2.22105 -14.7797 0 0 -69.3581 PRESSURE: 2115600 -10759 -307.394 465.213 -307.394 -11874 -117.288 474.696 -104.149 -12793.5 GPRESSURE: 2115600 1116.41 -25.2868 144.658 -98.8179 364.461 51.5691 217.173 94.3914 -968.514 PRESSAVG: 2115600 833.638 -146.718 129.788 -146.718 279.811 12.7249 133.29 24.0268 -1096.97 GPRESSAVG: 2115600 817.972 -138.003 117.537 -141.642 279.639 23.3137 139.386 12.4221 -1093.79 ENERGY: 2115600 6432.4601 12311.5254 5079.8443 244.0757 -113328.9316 1134.3107 0.8745 0.0000 35095.5070 -53030.3339 307.4850 -88125.8409 -52847.3673 308.5531 -11808.8279 170.7854 456113.6601 5.4941 1.2748 SMD 2115700 -22.8746 -2.08727 -14.8106 0 0 -67.2806 PRESSURE: 2115700 -11265.2 -203.933 16.1647 -203.933 -11464.1 -3.80768 23.0264 10.5789 -13369.1 GPRESSURE: 2115700 718.703 -143.336 -49.8316 -184.673 600.716 10.6454 -68.9489 118.808 -1252.29 PRESSAVG: 2115700 770.237 -175.105 181.022 -175.105 344.483 10.661 190.668 23.7375 -1156 GPRESSAVG: 2115700 782.501 -182.683 182.171 -167.674 348.325 -15.2782 187.327 39.0597 -1155.99 ENERGY: 2115700 6429.6973 12206.7309 5091.9055 235.6121 -113266.7767 1159.0104 1.3249 0.0000 35066.8462 -53075.6495 307.2339 -88142.4956 -52896.9510 309.0268 -12032.7798 22.3760 456163.4557 -13.7588 -8.3872 SMD 2115800 -22.9049 -2.62952 -14.7972 0 0 -68.2848 PRESSURE: 2115800 -11535.6 71.3533 322.727 71.3533 -12057 -355.198 337.447 -339.757 -13430.5 GPRESSURE: 2115800 677.269 77.6437 135.711 -56.6483 203.476 -192.55 139.606 -160.828 -1192.62 PRESSAVG: 2115800 772.951 -37.6936 133.297 -37.6936 415.719 115.809 142.982 130.959 -1136.67 GPRESSAVG: 2115800 779.061 -30.0689 128.425 -41.3297 413.738 134.06 141.637 117.246 -1133.43 ENERGY: 2115800 6403.6301 12311.0688 5069.2785 241.0495 -113388.7389 1179.1777 1.2046 0.0000 35147.2551 -53036.0746 307.9384 -88183.3297 -52853.0040 307.9483 -12341.0413 -103.9584 455838.3445 17.3342 19.7911 SMD 2115900 -22.9356 -2.8751 -14.9325 0 0 -58.9536 PRESSURE: 2115900 -11997.6 78.458 82.5522 78.458 -12274.8 14.1716 97.1008 32.1679 -13642.7 GPRESSURE: 2115900 531.45 45.1886 10.9696 136.547 202.389 -94.8087 91.1 63.1782 -1316.06 PRESSAVG: 2115900 813.235 -21.2731 129.755 -21.2731 394.702 26.6372 142.634 40.611 -1192.94 GPRESSAVG: 2115900 809.737 -24.3771 140.857 -31.0371 402.041 22.0831 132.15 34.4042 -1197.28 ENERGY: 2115900 6479.9346 12264.6932 5119.1742 253.4524 -113484.0193 1179.2081 1.3209 0.0000 35121.0855 -53065.1504 307.7091 -88186.2360 -52879.7545 308.8742 -12638.3839 -194.0723 456988.0823 4.9977 4.8333 SMD 2116000 -23.0416 -2.81225 -14.9533 0 0 -57.576 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2116000 -11915.8 -360.855 -139.768 -360.855 -11975.5 -204.594 -136.375 -191.514 -13995.7 GPRESSURE: 2116000 782.997 -206.443 -14.6703 -294.886 397.58 -143.191 -69.4832 -17.3071 -1553.99 PRESSAVG: 2116000 741.067 -4.92543 87.8432 -4.92543 440.82 -3.31256 96.9736 10.3584 -1248.75 GPRESSAVG: 2116000 744.811 -2.50435 85.1052 0.935634 429.168 -10.5431 114.761 16.6845 -1254.42 TIMING: 2116000 CPU: 49238.9, 0.023268/step Wall: 49238.9, 0.023268/step, 25.1036 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2116000 6518.2111 12308.0740 5111.9794 257.1515 -113578.6626 1209.8808 0.9851 0.0000 35126.5032 -53045.8775 307.7566 -88172.3807 -52860.6380 308.7968 -12629.0346 -124.4711 455879.9641 -22.2880 -26.8123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2116000 WRITING COORDINATES TO DCD FILE AT STEP 2116000 WRITING COORDINATES TO RESTART FILE AT STEP 2116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2116000 FINISHED WRITING RESTART VELOCITIES SMD 2116100 -22.9835 -2.72298 -14.9403 0 0 -58.5529 PRESSURE: 2116100 -11807.8 -144.62 -117.388 -144.62 -11918.1 -81.2869 -112.157 -72.9399 -13630.4 GPRESSURE: 2116100 358.665 -122.57 -90.8744 47.5241 360.656 -97.6757 -31.9463 81.0205 -1435.84 PRESSAVG: 2116100 754.113 -28.6125 12.2385 -28.6125 447.38 -74.2081 13.2217 -64.3052 -1183.91 GPRESSAVG: 2116100 744.808 -26.987 14.5514 -26.7895 447.68 -67.3647 7.2204 -61.2118 -1181.86 ENERGY: 2116100 6373.9227 12308.3243 5102.0641 257.4383 -113411.6425 1073.8384 0.9515 0.0000 35256.0804 -53039.0228 308.8918 -88295.1032 -52845.9469 309.1857 -12452.1135 -238.8406 456124.9870 5.8621 3.5433 SMD 2116200 -23.1501 -2.80872 -14.8466 0 0 -65.1318 PRESSURE: 2116200 -11630.7 162.588 -165.348 162.588 -11651.9 38.6949 -161.017 55.7433 -13404.8 GPRESSURE: 2116200 751.313 -51.2683 -94.3579 68.8176 619.816 -117.652 -52.5858 6.28852 -1234.76 PRESSAVG: 2116200 845.948 -20.0452 -62.9981 -20.0452 363.48 -50.7986 -61.4321 -36.8691 -1275.85 GPRESSAVG: 2116200 848.019 -30.5301 -62.0631 -14.4535 365.978 -54.8564 -51.4854 -43.6518 -1276.24 ENERGY: 2116200 6313.0265 12463.7231 5102.7788 247.7570 -113436.2988 1138.9783 1.7429 0.0000 35137.0768 -53031.2154 307.8492 -88168.2922 -52839.5084 309.4849 -12229.1511 45.4562 455284.2324 -22.1418 -20.7478 LDB: ============= START OF LOAD BALANCING ============== 49287.9 LDB: ============== END OF LOAD BALANCING =============== 49287.9 SMD 2116300 -23.1601 -3.06396 -14.7238 0 0 -73.7281 PRESSURE: 2116300 -12360.4 -206.489 -148.141 -206.489 -12480 40.3805 -147.906 53.313 -13072.7 GPRESSURE: 2116300 352.958 -57.8536 38.1064 -75.5033 -51.3246 -143.896 24.712 100.261 -1192.38 PRESSAVG: 2116300 702.538 -84.3816 34.5399 -84.3816 355.736 16.0328 38.535 32.3618 -1023.61 GPRESSAVG: 2116300 706.179 -87.5807 31.7539 -80.6718 351.99 19.4121 38.6333 36.9432 -1024.77 ENERGY: 2116300 6360.0620 12326.3368 5138.2268 254.5640 -113537.9371 1119.1496 0.6597 0.0000 35369.0011 -52969.9370 309.8812 -88338.9382 -52780.9407 309.7258 -12637.7024 -296.9152 455602.7672 11.5554 11.1337 LDB: ============= START OF LOAD BALANCING ============== 49290.2 LDB: TIME 49290.2 LOAD: AVG 1.53938 MAX 1.58258 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25614 LDB: TIME 49290.2 LOAD: AVG 1.53938 MAX 1.58258 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25614 LDB: ============== END OF LOAD BALANCING =============== 49290.2 SMD 2116400 -23.2197 -2.94172 -14.499 0 0 -89.42 PRESSURE: 2116400 -11084.7 149.2 46.2298 149.2 -12038.2 220.781 45.016 229.54 -12539.9 GPRESSURE: 2116400 1041.5 -57.2741 336.963 -39.0465 361.362 171.795 77.3469 54.5428 -506.576 PRESSAVG: 2116400 658.967 -101.818 -38.4689 -101.818 361.615 57.6879 -39.6145 66.7298 -934.727 GPRESSAVG: 2116400 656.36 -101.463 -23.8031 -124.102 365.877 56.4546 -50.5438 59.5463 -938.81 ENERGY: 2116400 6382.3762 12196.8513 5104.6275 242.9033 -113523.1895 1241.8460 0.3391 0.0000 35408.3625 -52945.8835 310.2261 -88354.2460 -52758.7307 309.4762 -11887.6104 298.7617 455031.5383 28.6184 27.8090 SMD 2116500 -23.3314 -2.63772 -13.859 0 0 -133.957 PRESSURE: 2116500 -11655.8 218.016 -120.54 218.016 -11468.7 140.402 -121.667 143.929 -12692 GPRESSURE: 2116500 455.292 41.0738 23.8969 -9.99 486.354 71.826 -168.041 -43.808 -856.411 PRESSAVG: 2116500 639.662 -81.9009 14.9444 -81.9009 326.804 17.2503 16.9663 19.0269 -1026.2 GPRESSAVG: 2116500 637.552 -83.423 2.16759 -80.2847 328.925 14.7307 17.2268 23.3545 -1017.87 ENERGY: 2116500 6453.2163 12272.9190 5076.0780 248.1760 -113679.0113 1358.3824 0.4581 0.0000 35311.0635 -52958.7179 309.3736 -88269.7814 -52771.8854 309.9620 -11938.8523 28.4119 455799.0394 -19.9106 -17.1319 SMD 2116600 -23.6304 -2.95355 -14.3419 0 0 -100.472 PRESSURE: 2116600 -12083.1 277.144 -218.443 277.144 -12249.5 -190.672 -225.068 -182.964 -13127.5 GPRESSURE: 2116600 539.516 -58.1686 -10.462 -61.3744 -100.314 -105.245 -239.589 -155.12 -1314.19 PRESSAVG: 2116600 647.344 -70.938 -20.6263 -70.938 310.159 45.2916 -24.3184 52.4681 -918.479 GPRESSAVG: 2116600 659.979 -60.704 -13.0112 -69.1551 307.261 46.5043 -21.5422 64.1446 -923.828 ENERGY: 2116600 6404.8227 12324.5921 5093.3763 228.2556 -113423.8168 1112.2374 1.1095 0.0000 35238.5779 -53020.8453 308.7385 -88259.4232 -52833.8827 309.1952 -12486.6741 -291.6640 456199.8960 13.0079 14.4706 SMD 2116700 -23.9833 -3.16501 -14.9981 0 0 -54.9512 PRESSURE: 2116700 -11420.9 136.021 129.743 136.021 -11718.8 110.022 132.253 118.052 -13035.8 GPRESSURE: 2116700 944.493 97.2896 47.3485 25.25 498.474 159.028 186.719 96.3224 -977.074 PRESSAVG: 2116700 666.312 -134.872 -30.8819 -134.872 367.108 47.7619 -35.3545 54.8112 -958.348 GPRESSAVG: 2116700 657.942 -129.58 -42.0931 -124.44 371.605 52.5399 -38.5784 48.7028 -954.634 ENERGY: 2116700 6296.0586 12429.3250 5047.1691 263.6141 -113571.3132 1237.4924 0.8387 0.0000 35371.8745 -52924.9409 309.9064 -88296.8154 -52736.5396 309.4349 -12058.4989 155.2977 455300.8508 25.0243 24.9707 SMD 2116800 -23.9738 -2.86803 -15.1739 0 0 -42.8064 PRESSURE: 2116800 -11962.7 175.758 32.3883 175.758 -11782.8 16.5459 31.1364 26.2956 -13017.6 GPRESSURE: 2116800 321.48 -40.1325 -3.04 206.496 415.249 119.141 47.7619 41.1524 -1070.25 PRESSAVG: 2116800 788.201 26.4441 -5.04641 26.4441 264.168 -2.98875 -7.83623 3.55227 -1048.07 GPRESSAVG: 2116800 782.415 22.6662 -6.17886 28.6939 256.854 -1.4087 4.50908 0.95565 -1050.37 ENERGY: 2116800 6419.5670 12273.0917 5115.4071 269.0186 -113440.6582 1266.6565 0.6434 0.0000 35252.0801 -52844.1937 308.8568 -88096.2739 -52659.5660 309.2408 -12254.3736 -111.1737 455719.4381 1.4342 -3.6998 SMD 2116900 -23.7668 -2.40899 -15.3326 0 0 -31.8475 PRESSURE: 2116900 -11171.6 62.6459 438.325 62.6459 -11762.8 -141.894 439.58 -129.183 -13178.1 GPRESSURE: 2116900 695.473 128.73 214.67 -1.54979 492.762 42.4905 84.8352 18.0592 -1191.03 PRESSAVG: 2116900 623.711 -12.295 105.739 -12.295 455.602 49.704 107.42 62.5349 -1121.68 GPRESSAVG: 2116900 625.82 -20.9468 104.799 -19.3097 461.419 49.043 100.17 57.8112 -1122.4 ENERGY: 2116900 6418.8054 12319.3102 5086.9643 252.0791 -113550.2534 1387.8059 0.8343 0.0000 35245.9613 -52838.4930 308.8032 -88084.4543 -52658.2301 309.2349 -12037.4989 -0.9325 455098.1517 -14.1219 -11.7192 SMD 2117000 -23.3465 -2.48773 -15.1825 0 0 -42.349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2117000 -11792.2 213.768 341.994 213.768 -11905.8 -91.8869 348.127 -78.8192 -13940.4 GPRESSURE: 2117000 396.077 125.153 93.0574 40.7333 171.607 91.7959 100.59 -78.245 -1622.15 PRESSAVG: 2117000 750.745 -92.3849 164.655 -92.3849 513.565 40.0639 167.879 55.2795 -1211.08 GPRESSAVG: 2117000 752.707 -88.9358 173.05 -89.0677 515.216 37.3651 163.436 58.5224 -1205.94 TIMING: 2117000 CPU: 49262, 0.0231085/step Wall: 49262, 0.0231085/step, 24.9251 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2117000 6487.2304 12250.1205 5111.1287 251.8196 -113215.5246 943.9866 1.0328 0.0000 35221.1706 -52949.0355 308.5860 -88170.2060 -52758.5620 309.6899 -12546.1492 -351.4877 455960.4896 17.7426 20.6599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2117000 WRITING COORDINATES TO DCD FILE AT STEP 2117000 WRITING COORDINATES TO RESTART FILE AT STEP 2117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2117000 FINISHED WRITING RESTART VELOCITIES SMD 2117100 -23.0773 -2.95696 -15.1179 0 0 -46.9082 PRESSURE: 2117100 -11312.8 -182.278 215.74 -182.278 -11770.2 -87.8634 221.964 -61.3463 -13500.8 GPRESSURE: 2117100 984.606 -16.1991 139.632 -110.033 775.059 126.694 209.967 -50.1087 -1018.93 PRESSAVG: 2117100 701.617 52.8248 167.518 52.8248 438.399 55.7956 175.659 72.2499 -1206.67 GPRESSAVG: 2117100 704.255 56.9544 170.817 52.49 437.898 52.4121 176.943 75.3439 -1211.58 ENERGY: 2117100 6437.7272 12279.2053 5166.6219 248.5005 -113824.1611 1549.2512 2.4582 0.0000 35208.9248 -52931.4721 308.4787 -88140.3968 -52739.9949 309.1246 -12194.5959 246.9103 454495.6028 -22.2168 -23.1436 SMD 2117200 -23.5868 -2.57998 -15.456 0 0 -23.4869 PRESSURE: 2117200 -11153 -181.428 -140.882 -181.428 -11605 -110.695 -142.061 -95.9687 -13194.6 GPRESSURE: 2117200 1252.53 82.1312 -20.4963 -12.0599 694.315 -114.42 -99.533 -15.1122 -1111.94 PRESSAVG: 2117200 816.893 -25.5592 47.9967 -25.5592 299.456 17.7429 49.3216 39.2282 -1184.07 GPRESSAVG: 2117200 819.51 -24.0897 43.6841 -33.2029 293.587 25.0629 50.2938 27.6026 -1176.31 ENERGY: 2117200 6418.7984 12293.5826 5136.1410 232.6781 -113572.0733 1436.4390 1.0492 0.0000 35177.4033 -52875.9816 308.2025 -88053.3849 -52692.5368 309.4317 -11984.1968 278.3035 454290.5138 -22.5727 -21.0705 SMD 2117300 -23.7835 -2.49382 -14.9929 0 0 -55.7318 PRESSURE: 2117300 -12375.2 -472.453 109.28 -472.453 -12080.4 25.0656 117.597 33.2377 -13558.5 GPRESSURE: 2117300 210.542 -165.573 -1.83204 -256.55 144.84 -30.4501 181.768 60.4647 -1605.12 PRESSAVG: 2117300 688.035 -78.1732 94.7945 -78.1732 490.219 90.497 100.422 104.377 -1143.89 GPRESSAVG: 2117300 685.613 -78.4353 86.2075 -82.5422 486.891 85.9411 100.956 105.685 -1150.27 ENERGY: 2117300 6534.8890 12253.5565 5090.3599 246.9233 -113060.8338 878.7665 0.5161 0.0000 35275.4967 -52780.3259 309.0620 -88055.8226 -52597.3208 309.6319 -12671.3873 -416.5803 455186.9045 11.4561 7.4107 SMD 2117400 -23.2492 -2.54345 -15.1261 0 0 -46.5447 PRESSURE: 2117400 -11708 -515.116 237.606 -515.116 -11802.9 43.2785 247.508 47.3663 -12611.6 GPRESSURE: 2117400 744.626 -179.909 149.344 -129.16 476.98 135.488 139.703 29.3727 -814.065 PRESSAVG: 2117400 622.196 -121.155 158.387 -121.155 390.789 190.543 165.715 200.901 -1050.44 GPRESSAVG: 2117400 615.11 -117.517 167.59 -113.101 397.892 186.303 161.254 211.21 -1049.54 ENERGY: 2117400 6376.7022 12369.4566 5170.8173 257.7288 -113480.7147 1057.3405 0.8282 0.0000 35398.0447 -52849.7964 310.1357 -88247.8410 -52658.3904 310.3462 -12040.8421 135.8468 454730.6252 -12.4853 -12.1802 SMD 2117500 -22.9089 -2.72105 -14.8413 0 0 -66.3998 PRESSURE: 2117500 -12046.9 117.297 103.475 117.297 -12030 211.697 112.054 214.017 -12972.9 GPRESSURE: 2117500 68.78 177.713 -34.9548 -68.3833 113.975 219.244 223.293 215.96 -1234.26 PRESSAVG: 2117500 675.071 -14.1555 67.6036 -14.1555 368.494 159.928 79.6601 161.288 -1052.71 GPRESSAVG: 2117500 676.342 -17.3911 69.925 -21.5734 372.343 159.338 83.0513 161.872 -1058.45 ENERGY: 2117500 6433.1241 12296.6418 5129.2290 248.5890 -113501.8090 1118.4036 0.8951 0.0000 35428.9701 -52845.9563 310.4066 -88274.9264 -52656.4903 310.3038 -12349.9413 -350.5022 454603.5342 -3.0481 -3.2544 SMD 2117600 -23.2589 -2.91843 -14.6592 0 0 -79.1194 PRESSURE: 2117600 -11485.7 -196.97 0.767244 -196.97 -11291.5 57.3227 10.9298 47.9319 -12943.8 GPRESSURE: 2117600 735.553 -52.1385 -27.9006 -1.99033 763.912 75.9309 82.4996 -49.8025 -942.99 PRESSAVG: 2117600 631.577 -64.8676 163.378 -64.8676 463.557 134.184 169.908 130.812 -1074.69 GPRESSAVG: 2117600 636.529 -67.4813 164.934 -58.4701 453.294 140.922 175.77 131.72 -1067.32 ENERGY: 2117600 6479.8596 12290.0935 5121.3571 253.9650 -113518.5416 1194.5733 0.5686 0.0000 35259.2925 -52918.8322 308.9200 -88178.1247 -52724.6461 309.8817 -11906.9853 185.4916 454541.2428 6.8151 7.4994 SMD 2117700 -23.8414 -2.71349 -15.0843 0 0 -49.6547 PRESSURE: 2117700 -11597.2 227.756 526.676 227.756 -12041 219.691 537.778 210.71 -13270.6 GPRESSURE: 2117700 675.443 1.0222 388.263 82.5425 270.554 199.064 474.911 111.02 -1093.2 PRESSAVG: 2117700 646.467 -0.615181 168.696 -0.615181 376.088 174.738 179.404 169.053 -1055.99 GPRESSAVG: 2117700 650.921 -5.65699 158.844 1.06469 377.4 179.966 182.411 164.902 -1055.41 ENERGY: 2117700 6542.6681 12387.4832 5070.3503 260.4294 -113495.0734 907.7800 0.5636 0.0000 35437.1851 -52888.6136 310.4786 -88325.7987 -52705.5359 309.5029 -12302.9270 -49.0670 454608.7780 -11.1446 -9.0308 SMD 2117800 -24.0564 -2.65191 -15.4921 0 0 -21.3908 PRESSURE: 2117800 -11352.5 282.187 462.727 282.187 -11930.4 347.486 463.918 353.062 -13526.9 GPRESSURE: 2117800 812.851 152.861 344.766 218.774 467.503 343.187 415.969 292.153 -1368.35 PRESSAVG: 2117800 743.074 9.40183 116.773 9.40183 478.664 125.849 121.464 124.918 -1165.27 GPRESSAVG: 2117800 739.689 18.7555 110.252 4.7663 486.748 117.38 115.135 125.584 -1166.5 ENERGY: 2117800 6487.5263 12299.5454 5119.3130 249.8643 -113487.9102 1075.0526 0.7393 0.0000 35361.0349 -52894.8343 309.8114 -88255.8693 -52706.9870 310.3386 -12269.9469 -29.3320 453446.9423 18.8226 19.9804 SMD 2117900 -23.7557 -2.27968 -15.6762 0 0 -8.6681 PRESSURE: 2117900 -11736.8 -294.435 943.992 -294.435 -12333.4 -56.9753 945.467 -48.7376 -13259 GPRESSURE: 2117900 539.295 -372.024 696.32 -230.327 318.717 69.9186 523.673 -18.2053 -1136.48 PRESSAVG: 2117900 729.602 6.9158 294.897 6.9158 377.282 98.753 293.841 105.6 -1137.69 GPRESSAVG: 2117900 730.99 -2.37943 302.662 20.3583 376.583 106.167 287.778 101.284 -1137.3 ENERGY: 2117900 6434.2864 12397.3008 5065.9980 255.1755 -113513.8269 1078.9939 1.1847 0.0000 35363.6988 -52917.1888 309.8347 -88280.8876 -52727.7566 310.1413 -12443.0476 -92.8219 454397.5696 -10.2691 -9.9104 SMD 2118000 -23.2491 -2.54442 -15.5823 0 0 -15.2638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2118000 -11661.4 158.275 551.592 158.275 -12276 -138.881 565.122 -134.706 -13613.8 GPRESSURE: 2118000 475.463 101.479 352.163 -115.759 245.594 103.875 397.908 155.307 -1463.05 PRESSAVG: 2118000 759.242 -62.8051 310.304 -62.8051 442.289 5.40669 318.137 17.2086 -1127.94 GPRESSAVG: 2118000 754.461 -61.1021 316.527 -63.7191 437.844 7.09802 320.468 30.4418 -1126.15 TIMING: 2118000 CPU: 49285.2, 0.0231823/step Wall: 49285.2, 0.0231823/step, 24.9982 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2118000 6491.9174 12196.5076 5076.2741 260.6771 -113433.3012 1084.1559 0.7557 0.0000 35310.7099 -53012.3035 309.3705 -88323.0134 -52826.4807 309.5298 -12517.0958 -247.3319 454928.0254 24.5315 22.0511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2118000 WRITING COORDINATES TO DCD FILE AT STEP 2118000 WRITING COORDINATES TO RESTART FILE AT STEP 2118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2118000 FINISHED WRITING RESTART VELOCITIES SMD 2118100 -23.4496 -2.35274 -15.1396 0 0 -46.0925 PRESSURE: 2118100 -11846.1 55.0228 -194.272 55.0228 -12258.3 -105.649 -184.572 -105.673 -13333.7 GPRESSURE: 2118100 439.704 60.1826 -21.1693 -55.2754 163.099 105.132 -110.778 115.904 -1363.05 PRESSAVG: 2118100 704.606 -30.5166 226.868 -30.5166 433.017 13.3559 240.418 17 -1115.08 GPRESSAVG: 2118100 718.886 -25.2823 221.448 -32.8997 424.69 -2.72279 240.011 24.105 -1120.15 ENERGY: 2118100 6459.0091 12351.2439 5130.0967 243.6710 -113543.6018 1131.4962 0.7959 0.0000 35178.1021 -53049.1869 308.2087 -88227.2889 -52867.0956 309.1055 -12479.3708 -253.4141 455452.3599 7.5155 7.8089 SMD 2118200 -24.0258 -2.22141 -14.7311 0 0 -74.5413 PRESSURE: 2118200 -11113.5 -41.4741 129.777 -41.4741 -12259.1 296.571 148.719 305.195 -13214.2 GPRESSURE: 2118200 1259.84 -121.105 148.826 93.9034 98.2453 258.985 234.61 181.295 -1073.43 PRESSAVG: 2118200 803.591 -121.042 95.393 -121.042 327.129 57.227 111.289 62.0691 -1118.54 GPRESSAVG: 2118200 787.755 -119.491 101.696 -126.296 333.89 63.2386 114.543 40.8977 -1112.66 ENERGY: 2118200 6476.4526 12347.8901 5094.0439 248.7510 -113766.7843 1427.9668 0.9511 0.0000 35103.3475 -53067.3813 307.5537 -88170.7288 -52883.5871 308.7523 -12195.5908 94.8861 454923.0680 4.0612 2.9946 SMD 2118300 -23.9655 -2.7014 -14.8897 0 0 -63.5914 PRESSURE: 2118300 -11912.6 -249.826 272.306 -249.826 -12085.4 -51.0459 286.152 -34.1383 -12980.6 GPRESSURE: 2118300 676.336 -183.11 376.531 -231.917 317.175 -51.7651 242.956 -49.844 -1064.22 PRESSAVG: 2118300 811.739 -99.2444 140.303 -99.2444 338.652 16.7365 156.947 28.507 -1066.47 GPRESSAVG: 2118300 817.102 -98.9437 130.934 -90.2777 338.197 16.8414 150.528 20.1744 -1078.21 ENERGY: 2118300 6384.3291 12319.3615 5109.9993 256.3091 -113957.5575 1454.8731 1.4292 0.0000 35364.7638 -53066.4925 309.8441 -88431.2563 -52878.7130 309.5497 -12326.2159 -23.5687 455136.3591 27.9727 25.6950 SMD 2118400 -23.749 -3.39854 -14.5425 0 0 -87.7889 PRESSURE: 2118400 -11393.7 -190.552 132.096 -190.552 -12033.4 138.292 138.648 150.631 -13064.3 GPRESSURE: 2118400 687.528 25.4986 -10.8082 -102.76 253.866 30.8851 44.7886 -43.5109 -1034.26 PRESSAVG: 2118400 787.128 -137.959 72.0849 -137.959 359.489 9.26049 81.6133 25.8538 -1096.62 GPRESSAVG: 2118400 788.467 -141.942 78.4321 -141.448 360.004 12.5574 84.4481 45.1719 -1092.22 ENERGY: 2118400 6385.5808 12335.3527 5128.7739 255.8936 -113516.4681 1198.6686 0.7928 0.0000 35081.8696 -53129.5361 307.3655 -88211.4057 -52938.7443 309.5287 -12163.7802 -30.9563 455747.3253 16.6653 18.7499 SMD 2118500 -24.0282 -3.53002 -14.479 0 0 -92.2652 PRESSURE: 2118500 -11530.1 19.7378 478.405 19.7378 -11892.8 443.189 498.387 454.943 -13382.2 GPRESSURE: 2118500 909.099 -190.255 247.453 -61.9833 638.852 253.523 155.381 285.093 -1142.66 PRESSAVG: 2118500 814.719 -57.7642 232.806 -57.7642 327.298 88.186 244.349 96.9584 -1123.82 GPRESSAVG: 2118500 804.021 -55.4589 223.068 -51.2592 327.127 95.9627 244.599 88.0464 -1116.75 ENERGY: 2118500 6405.0964 12292.7085 5093.3720 252.7481 -113824.5462 1398.6377 1.0259 0.0000 35208.8730 -53172.0844 308.4782 -88380.9574 -52980.2339 308.5573 -12268.3862 135.0980 454791.7037 6.0653 4.8003 SMD 2118600 -24.2146 -3.28922 -14.4053 0 0 -97.4573 PRESSURE: 2118600 -11914.1 -356.724 242.916 -356.724 -12010.1 3.88762 270.317 6.4563 -13567.2 GPRESSURE: 2118600 622.232 -83.2411 93.5091 22.3605 440.74 -177.413 137.258 -83.4637 -1493.7 PRESSAVG: 2118600 825.207 -216.512 170.849 -216.512 350.797 -10.5923 196.787 -0.687603 -1207.65 GPRESSAVG: 2118600 829.195 -219.152 174.68 -222.535 353.547 -18.7283 199.317 11.906 -1206.99 ENERGY: 2118600 6464.6374 12280.3632 5116.4909 248.9845 -113681.6840 1257.2239 1.5994 0.0000 35163.2303 -53149.1543 308.0784 -88312.3846 -52961.2666 308.2197 -12497.1320 -143.5749 455607.6725 -10.5491 -8.0840 SMD 2118700 -24.0236 -3.31882 -14.6013 0 0 -83.9086 PRESSURE: 2118700 -11764.8 -610.678 165.616 -610.678 -11503 -203.399 190.062 -213.996 -13419.5 GPRESSURE: 2118700 608.917 -420.263 362.542 -222.302 550.044 -9.48421 174.928 35.6534 -1251.88 PRESSAVG: 2118700 866.468 -111.935 204.582 -111.935 378.625 105.66 226.501 103.782 -1255.29 GPRESSAVG: 2118700 858.663 -99.5064 206.987 -126.856 375.894 110.057 233.332 91.2994 -1256.47 ENERGY: 2118700 6384.5353 12291.2351 5071.8627 250.7942 -113483.5916 1206.1726 1.0415 0.0000 35102.1231 -53175.8272 307.5430 -88277.9503 -52989.9185 308.6704 -12229.0768 -30.9718 455433.8674 -3.3977 -7.3060 SMD 2118800 -23.593 -2.43642 -14.4676 0 0 -93.2694 PRESSURE: 2118800 -11675.4 -397.797 222.601 -397.797 -12079.3 -179.587 250.482 -188.802 -13504.3 GPRESSURE: 2118800 784.883 -135.074 210.275 -256.187 258.505 -209.089 232.203 64.6771 -1229.38 PRESSAVG: 2118800 783.104 -99.2968 201.439 -99.2968 354.283 80.8114 224.061 69.781 -1173.86 GPRESSAVG: 2118800 785.071 -102.023 205.157 -94.4621 352.891 75.6029 208.665 74.3828 -1176.49 ENERGY: 2118800 6404.0048 12340.3687 5059.7436 256.5814 -113565.6005 1187.1009 1.9548 0.0000 35158.7410 -53157.1053 308.0390 -88315.8463 -52970.2154 308.4401 -12419.7138 -61.9979 455543.1652 -12.1587 -12.8420 SMD 2118900 -23.453 -2.25804 -14.6994 0 0 -77.2344 PRESSURE: 2118900 -11548.8 86.1984 147.324 86.1984 -11914.5 -2.24604 174.026 -2.71243 -13872 GPRESSURE: 2118900 638.295 4.30167 218.587 151.205 556.821 72.5469 228.639 -165.129 -1245.59 PRESSAVG: 2118900 854.586 -97.1594 128.92 -97.1594 416.763 3.17733 154.466 -0.927641 -1308.58 GPRESSAVG: 2118900 863.119 -104.168 129.456 -98.9391 420.734 5.00163 165.726 -0.825029 -1309.82 ENERGY: 2118900 6444.1633 12275.4760 5116.9658 255.5204 -113642.3493 1188.6985 1.2169 0.0000 35176.0371 -53184.2713 308.1906 -88360.3084 -52999.5171 309.1867 -12445.0962 -16.8253 455218.5219 -12.4112 -8.6571 SMD 2119000 -23.5979 -2.4548 -14.7037 0 0 -77.0029 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2119000 -11956 -13.0614 486.356 -13.0614 -12105.9 -175.28 504.957 -176.405 -14247.4 GPRESSURE: 2119000 274.335 -21.6235 458.056 -149.767 281.867 -108.644 164.914 -83.128 -1776.73 PRESSAVG: 2119000 685.96 -119.949 141.427 -119.949 526.648 -43.9854 163.4 -47.5447 -1194.27 GPRESSAVG: 2119000 683.793 -125.111 139.437 -114.114 530.568 -47.6903 157.604 -42.9926 -1190.42 TIMING: 2119000 CPU: 49308.4, 0.0231707/step Wall: 49308.4, 0.0231707/step, 24.9793 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2119000 6476.9632 12246.6899 5135.4434 262.4310 -113502.6300 1068.5518 0.7785 0.0000 35069.1745 -53242.5976 307.2543 -88311.7721 -53052.6234 308.3926 -12769.7712 -406.8436 455761.8782 6.1139 7.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2119000 WRITING COORDINATES TO DCD FILE AT STEP 2119000 WRITING COORDINATES TO RESTART FILE AT STEP 2119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2119000 FINISHED WRITING RESTART VELOCITIES SMD 2119100 -23.4778 -2.87686 -14.759 0 0 -73.2338 PRESSURE: 2119100 -11596.8 -114.404 46.1218 -114.404 -11746.8 236.323 54.7062 241.992 -13482.2 GPRESSURE: 2119100 655.659 -340.422 93.1837 -153.235 773.688 365.691 -43.6726 309.017 -1145.73 PRESSAVG: 2119100 606.081 -75.03 144.914 -75.03 564.644 42.0185 156.025 43.2575 -1151.67 GPRESSAVG: 2119100 600.273 -74.8349 142.133 -79.8234 553.92 53.0499 150.323 39.0486 -1153.55 ENERGY: 2119100 6439.4306 12245.6840 5091.8959 254.5813 -113516.3708 1220.1957 0.6128 0.0000 35063.0481 -53200.9225 307.2006 -88263.9706 -53023.8174 308.5176 -12275.3050 94.5393 455394.8975 6.3506 0.2129 SMD 2119200 -23.448 -2.9737 -14.876 0 0 -65.1712 PRESSURE: 2119200 -11582.1 -4.99764 194.916 -4.99764 -11760.3 -76.9252 205.379 -63.2633 -13525.1 GPRESSURE: 2119200 770.831 -103.715 -14.1976 113.582 631.068 -60.0225 232.4 -158.052 -1266.05 PRESSAVG: 2119200 649.451 -137.148 150.922 -137.148 538.158 26.6545 161.834 36.4134 -1160.08 GPRESSAVG: 2119200 657.48 -132.846 152.054 -133.435 532.683 26.3436 163.612 32.876 -1158.55 ENERGY: 2119200 6462.8573 12370.0041 5081.3123 240.1832 -113506.4758 1113.9507 0.8701 0.0000 35024.7167 -53212.5814 306.8648 -88237.2981 -53035.9776 308.4576 -12289.1690 45.2831 455461.6652 9.1780 10.5366 SMD 2119300 -23.3356 -2.7913 -15.0513 0 0 -53.0601 PRESSURE: 2119300 -11534.8 -11.5053 240.301 -11.5053 -11950.7 -43.9781 252.052 -28.8187 -13299.1 GPRESSURE: 2119300 488.101 -95.0321 215.473 -218.639 309.235 20.8501 360.066 -165.439 -963.491 PRESSAVG: 2119300 626.276 -68.8214 187 -68.8214 549.124 -37.4979 203.615 -24.3924 -1191.19 GPRESSAVG: 2119300 633.871 -65.4333 182.819 -70.6643 552.603 -37.2527 207.442 -17.8285 -1195.07 ENERGY: 2119300 6550.1978 12159.6939 5092.8086 266.3602 -113774.0323 1440.1149 1.0131 0.0000 34985.1633 -53278.6805 306.5182 -88263.8438 -53101.8988 308.3772 -12261.5271 -55.3850 455386.1102 -5.2646 -2.8640 SMD 2119400 -23.1331 -2.47601 -15.0522 0 0 -53.0676 PRESSURE: 2119400 -11611.6 -195.295 -88.4037 -195.295 -11713.5 -75.8705 -82.5025 -72.6746 -13838.8 GPRESSURE: 2119400 548.271 -149.693 88.5106 -218.763 414.071 160.359 68.6395 117.614 -1506.39 PRESSAVG: 2119400 667.248 -19.4926 180.168 -19.4926 518.185 -60.3993 190.17 -52.0171 -1241.99 GPRESSAVG: 2119400 659.463 -16.4572 193.961 -18.8192 513.77 -61.9009 185.738 -54.1235 -1235.68 ENERGY: 2119400 6420.1243 12267.2164 5077.2640 263.8815 -113693.3510 1218.6677 0.1778 0.0000 35163.7857 -53282.2335 308.0832 -88446.0193 -53097.7423 308.2495 -12387.9841 -181.3508 455435.8835 -18.8539 -20.8145 SMD 2119500 -23.2583 -2.25387 -14.8827 0 0 -64.915 PRESSURE: 2119500 -11365.7 17.1589 290.228 17.1589 -11595.8 38.1597 294.286 36.8904 -13244.7 GPRESSURE: 2119500 1118.5 -36.712 328.952 -161.42 406.474 286.714 168.26 130.481 -1003.41 PRESSAVG: 2119500 843.686 -69.6356 129.708 -69.6356 481.191 -31.8486 139.038 -30.0785 -1322.62 GPRESSAVG: 2119500 841.606 -78.2569 111.57 -66.3382 486.819 -31.0539 142.9 -33.9057 -1322.09 ENERGY: 2119500 6422.6001 12192.2453 5069.0182 239.5877 -113762.3480 1469.6098 0.3075 0.0000 35078.3335 -53290.6460 307.3345 -88368.9795 -53097.1879 308.2090 -12068.7319 173.8561 454727.6282 0.7538 2.1105 SMD 2119600 -23.0716 -2.32402 -14.796 0 0 -71.0088 PRESSURE: 2119600 -10585.3 -41.6352 61.0471 -41.6352 -11330.2 -0.391614 71.0605 8.77549 -13150.1 GPRESSURE: 2119600 1377.5 35.4868 38.7683 173.066 601.849 186.54 137.086 46.5538 -1034.83 PRESSAVG: 2119600 909.607 -122.49 84.3145 -122.49 408.039 -51.2958 90.2744 -44.7963 -1241.89 GPRESSAVG: 2119600 915.022 -117.695 94.3691 -128.806 411.764 -44.3874 89.304 -42.9556 -1255.49 ENERGY: 2119600 6436.3456 12269.7474 5043.9599 242.4499 -113527.2498 1236.9894 0.9441 0.0000 35066.6314 -53230.1821 307.2320 -88296.8135 -53044.8219 308.1895 -11688.5460 314.8401 454744.5889 25.2532 23.7652 SMD 2119700 -23.3605 -2.24117 -14.8736 0 0 -65.6839 PRESSURE: 2119700 -12017.8 -156.258 141.711 -156.258 -11635.8 178.812 158.761 184.877 -14028.8 GPRESSURE: 2119700 318.761 59.7446 -13.1527 22.7203 248.402 109.034 123.722 119.207 -1826.96 PRESSAVG: 2119700 879.139 -62.3581 179.918 -62.3581 389.583 0.477914 194.84 8.73581 -1219.31 GPRESSAVG: 2119700 875.171 -64.2992 184.007 -56.7755 387.208 -9.73155 187.039 9.57859 -1214.48 ENERGY: 2119700 6434.7181 12284.0894 5060.7001 237.6667 -113511.9642 1120.5061 1.5332 0.0000 35107.8105 -53264.9402 307.5928 -88372.7507 -53079.1242 307.6962 -12560.7973 -419.9329 455678.7128 16.4711 15.9663 SMD 2119800 -23.6116 -1.98774 -15.2655 0 0 -38.5289 PRESSURE: 2119800 -11291.1 -389.052 173.35 -389.052 -11453.1 56.0269 181.933 57.4626 -13361.3 GPRESSURE: 2119800 1160.6 -170.269 -83.0777 -180.678 734.471 -220.419 -112.179 -168.376 -791.885 PRESSAVG: 2119800 691.028 -15.9056 -11.8813 -15.9056 461.589 -33.2855 0.153519 -29.2921 -1305.31 GPRESSAVG: 2119800 691.565 -16.3933 -19.4333 -20.3107 471.732 -45.9839 5.04757 -24.3835 -1301.58 ENERGY: 2119800 6447.2972 12292.3371 5033.6120 253.4191 -113829.4084 1273.5372 1.2965 0.0000 35305.5949 -53222.3143 309.3257 -88527.9092 -53033.4730 308.3801 -12035.1859 367.7286 455033.0766 -50.8992 -46.0951 SMD 2119900 -23.6352 -2.35156 -15.6545 0 0 -11.5713 PRESSURE: 2119900 -11771.8 80.391 229.819 80.391 -11821.4 94.3941 243.708 108.303 -13288.3 GPRESSURE: 2119900 670.777 -122.526 5.08993 15.2467 291.929 49.6557 -31.7504 205.693 -1051.53 PRESSAVG: 2119900 722.103 -62.8484 48.5877 -62.8484 533.502 -43.9908 59.6531 -35.2761 -1287.83 GPRESSAVG: 2119900 721.421 -72.6151 50.3697 -57.5967 526.975 -26.7979 62.0425 -39.2462 -1291.68 ENERGY: 2119900 6466.7467 12228.5297 5052.9151 235.7950 -113368.5289 1160.1180 1.2848 0.0000 34890.4479 -53332.6918 305.6884 -88223.1397 -53146.3191 307.9880 -12293.8547 -29.6085 455592.1229 -10.7434 -14.4292 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2120000 -23.8407 -2.66929 -15.765 0 0 -3.95844 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2120000 -11897.3 212.548 -188.317 212.548 -12155.1 -10.2204 -180.925 3.66534 -13418.8 GPRESSURE: 2120000 358.727 -29.9213 -32.1436 185.8 52.4844 30.5809 -59.6584 9.61405 -1320.88 PRESSAVG: 2120000 678.177 67.4459 0.569957 67.4459 445.048 195.841 15.4253 209.742 -1169.1 GPRESSAVG: 2120000 676.198 65.7667 6.55823 61.7455 438.646 193.148 24.4249 203.351 -1167.31 TIMING: 2120000 CPU: 49331.6, 0.0232132/step Wall: 49331.6, 0.0232132/step, 25.0187 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120000 6426.7662 12310.0384 4978.3593 236.2119 -113132.5725 945.9013 0.8867 0.0000 35015.1172 -53219.2916 306.7807 -88234.4087 -53035.0219 307.5039 -12490.4075 -303.2220 455874.6456 -15.2917 -17.4870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2120000 WRITING COORDINATES TO DCD FILE AT STEP 2120000 WRITING COORDINATES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART VELOCITIES SMD 2120100 -23.474 -2.73296 -15.7121 0 0 -7.70236 PRESSURE: 2120100 -11496.1 -90.3061 110.377 -90.3061 -11068 -324.199 118.664 -324.704 -12807 GPRESSURE: 2120100 731.888 140.042 151.743 -36.3704 943.749 -291.474 143.891 -382.954 -756.098 PRESSAVG: 2120100 760.897 -56.7644 -24.1011 -56.7644 523.436 -15.2007 -14.9198 -8.41681 -1191.77 GPRESSAVG: 2120100 765.666 -45.8302 -22.7929 -62.954 527.157 -17.7122 -18.3424 -3.09742 -1192.37 ENERGY: 2120100 6362.9025 12202.0415 5028.1791 245.3293 -113188.0654 1115.5347 1.1119 0.0000 35157.8896 -53075.0769 308.0316 -88232.9665 -52886.1854 307.9597 -11790.4061 306.5129 456018.4249 30.8547 33.4859 SMD 2120200 -23.0918 -3.15381 -15.7641 0 0 -4.16348 PRESSURE: 2120200 -11702.6 -206.346 -34.3167 -206.346 -11916.9 242.421 -23.0229 243.635 -13580.1 GPRESSURE: 2120200 532.589 -185.463 -25.622 -151.035 360.046 190.152 89.6557 157.106 -1562.28 PRESSAVG: 2120200 788.407 -25.2826 97.9391 -25.2826 416.335 42.0893 108.409 44.9996 -1206.16 GPRESSAVG: 2120200 785.485 -26.3032 94.8151 -16.8713 422.746 51.8955 100.212 34.2329 -1204.4 ENERGY: 2120200 6379.2605 12213.5791 5035.9305 256.4903 -113440.8894 1148.6705 0.6573 0.0000 35256.6897 -53149.6115 308.8972 -88406.3013 -52961.7854 308.0814 -12399.8693 -223.2138 454823.9668 -0.4723 1.2771 LDB: ============= START OF LOAD BALANCING ============== 49380.6 LDB: ============== END OF LOAD BALANCING =============== 49380.6 SMD 2120300 -23.0621 -3.08692 -15.9353 0 -0 7.66146 PRESSURE: 2120300 -11706.7 150.956 97.1906 150.956 -11036.5 475.917 106.521 475.698 -13818.2 GPRESSURE: 2120300 652.039 189.775 4.80314 53.2734 1070.65 203.432 107.37 390.407 -1675.1 PRESSAVG: 2120300 747.182 -77.2224 41.8897 -77.2224 543.202 99.5692 53.9302 99.2534 -1263.91 GPRESSAVG: 2120300 740.719 -77.6582 42.0424 -84.4075 533.588 88.2493 58.0904 105.972 -1263.97 ENERGY: 2120300 6492.3748 12166.9980 5076.9944 246.6816 -113415.7232 1222.9923 0.6079 0.0000 35159.8539 -53049.2204 308.0488 -88209.0743 -52860.8672 308.7021 -12187.1409 15.8618 455593.1903 8.8249 3.4459 LDB: ============= START OF LOAD BALANCING ============== 49382.9 LDB: TIME 49382.9 LOAD: AVG 1.5478 MAX 1.60062 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26531 LDB: TIME 49382.9 LOAD: AVG 1.5478 MAX 1.60062 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26531 LDB: ============== END OF LOAD BALANCING =============== 49382.9 SMD 2120400 -23.3589 -3.35238 -15.9259 0 -0 6.94065 PRESSURE: 2120400 -11321.4 -95.5682 290.682 -95.5682 -11444.2 67.8623 290.461 61.7087 -13321.6 GPRESSURE: 2120400 762.784 -28.0604 80.6322 199.43 764.698 123.435 138.084 57.0357 -1040.05 PRESSAVG: 2120400 759.871 20.4071 64.509 20.4071 475.573 86.31 67.7921 85.6851 -1146.31 GPRESSAVG: 2120400 762.454 12.2651 60.9873 22.4348 488.022 85.6608 56.9188 83.3703 -1148.86 ENERGY: 2120400 6424.8070 12217.3079 5065.8519 246.3016 -113420.4849 1269.5387 0.4401 0.0000 35241.0086 -52955.2292 308.7598 -88196.2377 -52769.1707 309.0832 -12029.0561 162.4756 455773.5910 29.7124 33.8702 SMD 2120500 -23.8279 -2.87662 -15.9212 0 -0 6.54539 PRESSURE: 2120500 -11658 -92.2871 -104.162 -92.2871 -12301.5 -349.304 -98.9521 -349.621 -13904 GPRESSURE: 2120500 418.924 154.434 -70.3444 50.8001 79.5484 -249.34 39.9293 -78.6682 -1610.41 PRESSAVG: 2120500 745.744 -11.5194 14.0068 -11.5194 410.557 -140.827 16.2505 -142.548 -1168.58 GPRESSAVG: 2120500 745.733 9.48168 24.3514 -10.4864 404.544 -133.127 27.4957 -138.693 -1167.41 ENERGY: 2120500 6463.9144 12309.6351 5041.5369 232.3696 -113112.6832 1035.2178 0.5923 0.0000 35097.0955 -52932.3217 307.4989 -88029.4172 -52749.2777 308.9939 -12621.1878 -370.6456 457115.3485 -4.0934 -5.7120 SMD 2120600 -23.9254 -2.58456 -15.2423 0 0 -40.6952 PRESSURE: 2120600 -11920.1 60.292 48.5542 60.292 -12722.3 -114.443 54.8313 -116.755 -13243.2 GPRESSURE: 2120600 539.861 191.828 -15.2377 151.079 -97.4289 -112.776 219.496 -66.7096 -1128.53 PRESSAVG: 2120600 810.778 57.6117 18.6257 57.6117 397.579 -45.5633 23.9884 -46.3956 -1142.58 GPRESSAVG: 2120600 805.905 55.2596 17.9875 54.1222 402.349 -45.094 23.1809 -48.2235 -1144.15 ENERGY: 2120600 6451.8891 12301.4883 5000.0291 254.0110 -113225.5776 900.1910 0.4436 0.0000 35376.7455 -52940.7800 309.9490 -88317.5256 -52746.1878 308.8069 -12628.5388 -228.7002 455829.8325 21.9242 21.3689 SMD 2120700 -23.7558 -2.24916 -15.0815 0 0 -51.9356 PRESSURE: 2120700 -11410.2 52.3439 27.9047 52.3439 -11192.2 -317.337 30.7596 -321.941 -13068.7 GPRESSURE: 2120700 789.363 -95.356 96.0105 -33.8176 778.73 -126.232 214.643 -215.804 -1150.39 PRESSAVG: 2120700 704.192 -28.1687 52.2402 -28.1687 451.157 -42.4488 55.4071 -50.4338 -1154.18 GPRESSAVG: 2120700 707.261 -49.3851 43.6859 -15.2613 439.792 -44.0372 58.0804 -48.9777 -1151.5 ENERGY: 2120700 6428.7720 12235.0717 5133.7812 248.7969 -113326.4074 1190.5734 0.6204 0.0000 35225.0884 -52863.7034 308.6203 -88088.7917 -52671.6253 309.0787 -11890.3889 139.2352 454872.0469 0.3881 -1.4825 SMD 2120800 -23.1669 -2.34317 -14.9106 0 0 -63.8799 PRESSURE: 2120800 -11752 -183.462 58.4676 -183.462 -11617.6 -46.3955 58.3782 -45.5934 -13412.5 GPRESSURE: 2120800 155.55 -169.335 -43.3691 -24.591 273.726 75.8238 158.063 80.2483 -1383.13 PRESSAVG: 2120800 724.449 -127.732 -15.6273 -127.732 486.005 -24.9524 -15.3378 -27.9382 -1079.44 GPRESSAVG: 2120800 720.854 -110.463 -17.7604 -138.57 478.134 -34.6179 -17.2364 -20.9935 -1076.46 ENERGY: 2120800 6498.3438 12353.6270 5138.5199 244.0119 -113269.8490 1040.9548 0.2811 0.0000 35125.2823 -52868.8282 307.7459 -87994.1104 -52687.4725 309.1012 -12260.6703 -317.9514 455353.1544 43.6725 40.8425 SMD 2120900 -22.7186 -2.52547 -15.1461 0 0 -47.5863 PRESSURE: 2120900 -11136.6 -19.3047 153.063 -19.3047 -11631.9 -229.864 155.73 -226.181 -13527.1 GPRESSURE: 2120900 1148.72 -46.3578 114.25 99.195 665.82 -120.956 217.728 -83.1451 -1383.69 PRESSAVG: 2120900 761.904 -19.0649 -18.2392 -19.0649 580.664 31.6923 -12.4614 33.572 -1351.5 GPRESSAVG: 2120900 768.018 -26.5374 -16.2316 -18.6063 590.034 49.9354 -10.0956 37.9303 -1347.65 ENERGY: 2120900 6458.5747 12322.9966 5093.6888 245.3423 -113510.5608 1279.9208 0.2791 0.0000 35204.5496 -52905.2089 308.4404 -88109.7585 -52714.9424 309.1706 -12098.5397 143.6181 455008.1684 -2.9782 3.4668 SMD 2121000 -23.2716 -2.92911 -15.0955 0 0 -51.171 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2121000 -11720 81.7201 152.081 81.7201 -11557.6 -204.711 151.064 -210.454 -13721.8 GPRESSURE: 2121000 361.68 254.874 109.878 111.118 487.597 54.576 108.397 56.2134 -1355.42 PRESSAVG: 2121000 663.736 -0.375085 -10.8473 -0.375085 515.214 -20.882 -9.77036 -24.9372 -1193.27 GPRESSAVG: 2121000 665.092 0.817956 -18.3485 -4.81795 508.38 -32.025 -10.9203 -27.5747 -1191.99 TIMING: 2121000 CPU: 49354.9, 0.0232958/step Wall: 49354.9, 0.0232958/step, 25.1013 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2121000 6443.7261 12324.8618 5136.1165 250.0906 -113335.9861 1114.0576 0.5645 0.0000 35251.9920 -52814.5770 308.8560 -88066.5689 -52625.7816 309.4248 -12333.1399 -168.7158 455604.2464 -4.7729 -6.1720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2121000 WRITING COORDINATES TO DCD FILE AT STEP 2121000 WRITING COORDINATES TO RESTART FILE AT STEP 2121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2121000 FINISHED WRITING RESTART VELOCITIES SMD 2121100 -23.8474 -3.35483 -15.1186 0 0 -49.6371 PRESSURE: 2121100 -11234.1 58.441 -9.91556 58.441 -11741.3 -494.601 -5.95488 -496.663 -13639.2 GPRESSURE: 2121100 794.668 -53.5072 48.2105 -84.8844 445.421 -204.581 -19.2173 -250.817 -1437.44 PRESSAVG: 2121100 707.062 -44.4092 1.73581 -44.4092 487.855 93.1683 2.37881 87.659 -1152.11 GPRESSAVG: 2121100 699.687 -48.5103 8.09135 -45.2145 501.953 94.9284 -0.629331 78.7324 -1165.03 ENERGY: 2121100 6519.7973 12115.0667 5109.8723 233.6941 -113212.8589 1141.1222 0.5849 0.0000 35352.3030 -52740.4183 309.7349 -88092.7214 -52555.6170 309.5453 -12204.8773 -65.7824 456678.0301 14.2705 12.2023 SMD 2121200 -24.0154 -3.64919 -14.9114 0 0 -64.0988 PRESSURE: 2121200 -11360 -100.694 334.446 -100.694 -11275.7 -431.852 341.275 -430.726 -13140 GPRESSURE: 2121200 629.948 -232.446 306.862 -193.807 684.672 -136.33 255.497 -220.167 -786.193 PRESSAVG: 2121200 698.199 -41.8958 139.924 -41.8958 479.784 113.553 149.197 112.819 -1229 GPRESSAVG: 2121200 702.156 -43.7362 148.006 -23.7901 480.163 107.177 143.669 122.439 -1220.15 ENERGY: 2121200 6406.4975 12287.8616 5132.1126 241.4228 -113286.5641 1174.7934 0.8957 0.0000 35367.5121 -52675.4685 309.8681 -88042.9806 -52484.5330 309.8256 -11925.2158 176.1423 456006.4649 -17.0065 -12.6112 SMD 2121300 -23.8582 -3.676 -15.0461 0 0 -54.8116 PRESSURE: 2121300 -11161.4 419.423 164.415 419.423 -12311.6 -139.334 178.751 -140.691 -13531.9 GPRESSURE: 2121300 777.172 64.403 89.1093 226.704 89.4715 24.1164 23.8769 -138.474 -1314.48 PRESSAVG: 2121300 694.7 -128.457 96.9198 -128.457 504.671 -2.29815 110.185 -4.94682 -1264.11 GPRESSAVG: 2121300 696.067 -127.399 96.764 -130.46 505.497 -7.58959 115.218 -7.2469 -1263.51 ENERGY: 2121300 6453.2440 12269.5287 5103.6219 240.1011 -113072.6502 1040.4995 0.8596 0.0000 35297.5233 -52667.2720 309.2549 -87964.7954 -52483.9860 309.9801 -12334.9905 -149.2792 456532.4242 -21.5803 -20.6476 SMD 2121400 -23.8733 -3.31684 -15.2865 0 0 -38.1793 PRESSURE: 2121400 -11358.9 226.256 181.592 226.256 -11496.7 -145.256 185.876 -147.278 -13041.3 GPRESSURE: 2121400 981.886 30.9587 177.995 -5.52731 959.779 -103.679 96.2647 -110.479 -1049.52 PRESSAVG: 2121400 689.451 -46.6184 59.1061 -46.6184 438.706 49.8844 68.914 47.6807 -1095.16 GPRESSAVG: 2121400 684.969 -48.9056 51.8294 -39.8501 437.241 58.6892 73.3992 48.3214 -1093.26 ENERGY: 2121400 6380.3860 12179.9645 5123.9596 248.4465 -113587.4851 1335.1216 0.4172 0.0000 35599.4285 -52719.7611 311.9001 -88319.1896 -52525.2838 309.6916 -11965.6360 297.3835 455436.3598 10.9995 9.6499 SMD 2121500 -23.5957 -3.20494 -15.5205 0 0 -21.9931 PRESSURE: 2121500 -11932.1 -44.629 -42.6882 -44.629 -11962.8 -58.8561 -39.0103 -50.9376 -13816.6 GPRESSURE: 2121500 599.791 -16.6669 -97.3946 -130.183 483.36 -22.387 -13.8215 -53.3076 -1601.75 PRESSAVG: 2121500 677.064 -77.2054 -30.76 -77.2054 558.245 19.5137 -27.0025 23.8158 -1152.61 GPRESSAVG: 2121500 675.741 -68.7215 -26.9859 -89.1163 560.997 24.011 -18.3782 16.9571 -1157.07 ENERGY: 2121500 6443.3608 12292.0666 5115.1748 266.1445 -113410.4145 1111.0450 0.3079 0.0000 35356.6675 -52825.6475 309.7731 -88182.3150 -52637.8331 309.3914 -12570.4968 -172.8669 456321.5153 27.5648 26.5558 SMD 2121600 -23.3556 -3.17867 -15.3309 0 0 -35.23 PRESSURE: 2121600 -11192.4 -131.189 29.4894 -131.189 -11485.5 -183.429 30.9308 -176.65 -13002 GPRESSURE: 2121600 1049.31 -236.711 92.9853 -181.839 814.575 -37.6341 122.508 -103.977 -808.21 PRESSAVG: 2121600 788.426 -89.8954 82.1645 -89.8954 428.089 -15.6343 86.1784 -11.8305 -1214.34 GPRESSAVG: 2121600 789.186 -85.2764 80.6235 -86.2782 423.932 -22.6868 77.5332 -11.8431 -1216.31 ENERGY: 2121600 6448.8346 12161.3234 5092.5298 253.0250 -113324.8505 1316.8557 0.4323 0.0000 35195.7076 -52856.1422 308.3629 -88051.8498 -52675.7659 308.9621 -11893.3154 351.8924 455531.2111 0.7239 -1.0630 SMD 2121700 -23.5864 -3.07259 -15.3379 0 0 -34.8125 PRESSURE: 2121700 -11469.2 -105.626 173.27 -105.626 -11292.5 -194.265 172.002 -189.552 -13214.7 GPRESSURE: 2121700 732.702 150.907 359.019 -220.277 671.72 -117.931 236.352 -263.626 -1137.09 PRESSAVG: 2121700 613.052 -50.6713 128.624 -50.6713 480.174 -27.9689 127.318 -25.2811 -1137.6 GPRESSAVG: 2121700 613.073 -54.6413 131.845 -48.1572 468.332 -23.8114 120.845 -22.921 -1138.47 ENERGY: 2121700 6464.3171 12285.3639 5118.5391 257.1781 -113366.3700 1160.7835 0.4986 0.0000 35249.3733 -52830.3164 308.8331 -88079.6897 -52646.6499 309.0794 -11992.1234 89.1115 456673.5277 -14.7898 -19.0202 SMD 2121800 -23.8665 -2.6625 -15.3691 0 0 -32.7199 PRESSURE: 2121800 -11430.7 -462.182 -53.0209 -462.182 -11214 -86.2506 -55.0021 -85.3614 -13561.9 GPRESSURE: 2121800 741.771 -289.083 5.98189 -291.778 840.945 -131.793 28.953 -183.514 -1327.12 PRESSAVG: 2121800 707.664 -61.4737 -8.84758 -61.4737 363.606 -48.6903 -12.3371 -44.1515 -1140.35 GPRESSAVG: 2121800 711.787 -65.172 -17.3567 -68.4645 368.762 -48.4619 -11.1859 -42.6175 -1139.16 ENERGY: 2121800 6449.5690 12192.8115 5119.5253 240.9382 -112936.8544 861.9605 0.1438 0.0000 35150.5110 -52921.3952 307.9669 -88071.9062 -52731.6609 308.8764 -12068.8699 85.1995 455921.9045 -23.0277 -19.5384 SMD 2121900 -23.8778 -2.36611 -15.4234 0 0 -29.0169 PRESSURE: 2121900 -11495.6 -143.48 100.737 -143.48 -11884.5 515.107 88.4347 517.223 -13816.2 GPRESSURE: 2121900 557.339 -186.374 9.09696 -103.216 129.988 408.283 -55.5496 353.378 -1753.37 PRESSAVG: 2121900 753.292 -77.9087 1.31067 -77.9087 478.895 -20.1127 -4.27362 -19.6018 -1141.8 GPRESSAVG: 2121900 747.869 -79.867 7.03207 -81.8878 485.785 -29.4388 -8.0676 -6.69421 -1139.5 ENERGY: 2121900 6569.7814 12193.6509 5103.1761 240.1865 -113320.8473 1078.6199 0.5200 0.0000 35277.6312 -52857.2812 309.0807 -88134.9124 -52667.9286 309.3480 -12398.7680 -355.3479 455700.2694 30.1274 31.3844 SMD 2122000 -23.6621 -2.21377 -15.8418 0 0 -0.0171787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2122000 -10940.4 -46.7582 83.7013 -46.7582 -11819.2 564.694 77.14 563.877 -13543.4 GPRESSURE: 2122000 837.573 50.0149 -148.65 -150.947 335.858 316.51 -31.7369 421.166 -1386.54 PRESSAVG: 2122000 863.677 -25.7842 123.296 -25.7842 440.1 121.744 111.143 120.965 -1279.86 GPRESSAVG: 2122000 863.049 -14.3821 118.317 -29.2278 435.704 126.795 129.49 97.5278 -1278.8 TIMING: 2122000 CPU: 49378.1, 0.023185/step Wall: 49378.1, 0.023185/step, 24.9754 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2122000 6421.0502 12288.0567 5164.8706 237.4726 -113188.0876 1049.7046 0.4553 0.0000 35228.5384 -52797.9393 308.6505 -88026.4777 -52608.0567 309.0825 -12100.9990 -71.0379 456514.4902 7.9707 6.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2122000 WRITING COORDINATES TO DCD FILE AT STEP 2122000 WRITING COORDINATES TO RESTART FILE AT STEP 2122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2122000 FINISHED WRITING RESTART VELOCITIES SMD 2122100 -23.9301 -2.52418 -15.6315 0 0 -14.6944 PRESSURE: 2122100 -11760.7 -32.0442 496.93 -32.0442 -11914 53.7302 490.537 41.5665 -13651.7 GPRESSURE: 2122100 226.761 66.8605 377.99 46.5198 143.716 66.3527 202.53 -92.0666 -1354.7 PRESSAVG: 2122100 779.741 -113.064 111.504 -113.064 355.129 89.4972 104.357 81.6139 -1069.53 GPRESSAVG: 2122100 788.119 -118.499 107.501 -106.71 356.516 90.682 94.3315 90.6974 -1066.44 ENERGY: 2122100 6470.1224 12212.3514 5101.9555 241.3776 -113287.8548 1016.7579 1.1238 0.0000 35448.1663 -52795.9999 310.5748 -88244.1662 -52607.3033 309.9750 -12442.1389 -328.0760 456197.2376 21.7809 26.0663 SMD 2122200 -23.8813 -2.50476 -15.819 0 0 -1.73526 PRESSURE: 2122200 -11297.7 -48.3205 110.022 -48.3205 -11676.3 347.187 97.0099 338.676 -12574.3 GPRESSURE: 2122200 994.764 -16.7105 95.2001 -18.0329 509.855 206.121 63.4504 322.697 -496.462 PRESSAVG: 2122200 883.683 -103.168 136.523 -103.168 308.476 170.992 122.578 162.887 -1177.68 GPRESSAVG: 2122200 889.555 -103.193 143.322 -103.276 304.602 170.839 113.643 153.993 -1181.99 ENERGY: 2122200 6432.9339 12192.1071 5142.3904 250.6511 -113518.6393 1203.4711 1.0212 0.0000 35472.4305 -52823.6341 310.7874 -88296.0646 -52636.2569 310.6735 -11849.4479 336.0524 455065.0200 4.8264 4.0546 SMD 2122300 -24.1066 -2.55223 -15.8415 0 0 -0.245481 PRESSURE: 2122300 -11214.3 -135.552 -46.9466 -135.552 -12323.3 31.3238 -45.2291 26.705 -13590.2 GPRESSURE: 2122300 807.826 -136.101 -179.711 -173.08 -149.447 19.3473 -98.1074 263.775 -1433.67 PRESSAVG: 2122300 853.343 -136.859 122.676 -136.859 292.702 67.9115 119.255 60.1972 -1111.39 GPRESSAVG: 2122300 839.139 -143.372 128.477 -127.208 296.821 80.6649 133.803 66.1582 -1113.32 ENERGY: 2122300 6468.0827 12306.9970 5111.7617 257.7517 -113179.0713 995.8645 0.2040 0.0000 35183.1147 -52855.2949 308.2526 -88038.4096 -52672.7617 309.8691 -12375.9604 -258.4292 455928.8444 11.5511 7.5480 SMD 2122400 -24.2492 -2.37946 -15.9398 0 -0 6.51844 PRESSURE: 2122400 -11456.1 -457.433 378.465 -457.433 -11762.6 -94.3267 378.21 -95.3942 -13102 GPRESSURE: 2122400 512.004 -251.953 237.92 -311.639 455.489 -187.49 207.621 46.0411 -1049.12 PRESSAVG: 2122400 822.353 -157.309 236.742 -157.309 302.197 82.9481 237.239 80.8813 -1112.66 GPRESSAVG: 2122400 829.19 -158.583 239.817 -160.493 305.604 74.3077 225.987 75.4934 -1113.71 ENERGY: 2122400 6408.1010 12308.7009 5064.1367 251.1201 -113298.8884 1088.7544 0.5192 0.0000 35286.0004 -52891.5557 309.1540 -88177.5561 -52708.2435 309.3408 -12106.8784 -27.2079 455336.2632 3.9621 7.0284 SMD 2122500 -23.7776 -2.0828 -16.3642 0 -0 35.9371 PRESSURE: 2122500 -11082.9 -424.655 66.4695 -424.655 -12260.4 17.0606 52.0434 17.797 -13500.2 GPRESSURE: 2122500 868.325 -315.074 102.014 -396.83 -57.5141 81.7632 57.5188 141.406 -1575.46 PRESSAVG: 2122500 839.566 -164.576 90.7813 -164.576 261.686 138.225 82.9147 142.856 -1114.31 GPRESSAVG: 2122500 835.957 -161.543 87.2554 -167.198 265.548 130.656 81.4868 143.869 -1108.28 ENERGY: 2122500 6419.7083 12195.9121 5132.2640 251.8667 -113070.9722 914.8055 1.0404 0.0000 35211.9495 -52943.4257 308.5052 -88155.3751 -52747.8917 309.0018 -12281.1207 -254.8831 455796.0205 -4.3536 -2.2596 SMD 2122600 -23.6533 -2.24184 -16.5539 0 -0 49.0447 PRESSURE: 2122600 -12035.7 46.0416 142.303 46.0416 -12181.4 17.6951 129.588 16.622 -13195.7 GPRESSURE: 2122600 471.487 73.3172 185.358 -108.633 257.361 -113.761 88.977 -73.393 -1177.25 PRESSAVG: 2122600 791.635 -167.136 67.6408 -167.136 192.665 26.4052 55.8956 29.0636 -893.993 GPRESSAVG: 2122600 797.739 -162.792 64.3622 -180.725 182.86 25.9416 68.1969 42.4751 -898.245 ENERGY: 2122600 6500.1810 12177.4139 5105.8268 250.2837 -113381.1089 1056.4527 0.3300 0.0000 35335.2690 -52955.3520 309.5857 -88290.6209 -52772.5602 309.1498 -12470.9353 -149.4666 454928.4903 30.1021 27.4512 SMD 2122700 -24.4089 -2.81297 -16.4073 0 -0 38.7889 PRESSURE: 2122700 -11097.9 -348.461 46.6527 -348.461 -11794 267.359 26.0259 256.29 -13055.5 GPRESSURE: 2122700 928.131 -40.0427 -84.5752 -226.111 353.589 -4.1941 96.3199 81.3443 -1169.67 PRESSAVG: 2122700 802.792 -130.39 76.5282 -130.39 228.856 140.666 57.6497 132.527 -1119.39 GPRESSAVG: 2122700 798.382 -125.227 70.7771 -119.048 232.32 142.682 57.2064 124.807 -1121.33 ENERGY: 2122700 6361.4826 12418.4166 5077.0700 260.2811 -113408.4216 978.2191 1.1585 0.0000 35373.3929 -52938.4007 309.9197 -88311.7936 -52754.9434 309.1982 -11982.4914 37.3483 454877.0946 -29.2463 -30.2085 SMD 2122800 -24.6211 -3.11344 -16.1885 0 -0 23.5204 PRESSURE: 2122800 -11698.9 -233.956 -285.686 -233.956 -12004.2 463.301 -282.997 453.572 -12837.7 GPRESSURE: 2122800 435.089 -248.293 -114.375 -12.1456 425.499 114.45 -182.853 -85.8836 -915.353 PRESSAVG: 2122800 808.326 -93.4769 49.6133 -93.4769 414.941 9.73831 40.6147 -1.08661 -1125.1 GPRESSAVG: 2122800 808.09 -95.3355 62.4183 -91.5619 414.342 2.11689 33.7232 -8.32544 -1120.57 ENERGY: 2122800 6343.3164 12306.8602 5112.7142 256.0581 -113098.9317 942.9227 1.0293 0.0000 35260.6156 -52875.4152 308.9316 -88136.0308 -52680.7129 309.5689 -12180.2660 -18.2551 455650.9376 32.7211 33.9540 SMD 2122900 -24.3569 -3.37 -16.0668 0 -0 14.9925 PRESSURE: 2122900 -11460.9 -170.902 81.3302 -170.902 -12125.2 31.7221 77.7846 21.0076 -13068.5 GPRESSURE: 2122900 785.374 -123.031 54.5947 -77.1232 123.514 -67.8588 37.4778 182.019 -938.933 PRESSAVG: 2122900 774.683 -139.864 72.7191 -139.864 382.464 89.0164 75.6801 78.1505 -1113.92 GPRESSAVG: 2122900 771.22 -150.302 83.7869 -141.034 380.304 96.2256 75.3439 94.4358 -1107.34 ENERGY: 2122900 6400.9155 12284.3017 5112.1252 264.9230 -113487.0430 1119.4887 1.1267 0.0000 35436.9598 -52867.2024 310.4766 -88304.1622 -52672.3280 309.6705 -12218.1905 -10.0150 455844.9842 14.4101 14.7277 SMD 2123000 -23.7926 -3.71905 -15.9334 0 -0 5.65336 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2123000 -11283.8 -102.609 50.9163 -102.609 -12379.3 192.158 48.5283 188.939 -12574.1 GPRESSURE: 2123000 924.897 138.387 195.176 178.791 158.695 165.182 67.3219 231.606 -734.413 PRESSAVG: 2123000 792.977 -104.074 95.7582 -104.074 168.708 38.0687 92.8227 30.0276 -988.368 GPRESSAVG: 2123000 801.939 -106.364 82.5758 -107.876 160.838 46.6226 99.1087 44.1505 -988.386 TIMING: 2123000 CPU: 49401.2, 0.0231854/step Wall: 49401.2, 0.0231854/step, 24.9694 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2123000 6374.5872 12298.7845 5149.5150 267.0497 -113399.4252 1205.9271 0.3311 0.0000 35140.1693 -52963.0613 307.8763 -88103.2306 -52779.0763 309.3113 -12079.0724 116.3930 455464.7383 -8.8943 -8.5359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2123000 WRITING COORDINATES TO DCD FILE AT STEP 2123000 WRITING COORDINATES TO RESTART FILE AT STEP 2123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2123000 FINISHED WRITING RESTART VELOCITIES SMD 2123100 -23.4642 -3.353 -16.0899 0 -0 16.4581 PRESSURE: 2123100 -11086.2 -95.0574 117.67 -95.0574 -12025.2 554.861 100.846 561.567 -13682.8 GPRESSURE: 2123100 1075.32 94.5784 79.7888 253.78 292.76 390.478 193.815 166.519 -1381.62 PRESSAVG: 2123100 818.297 -122.022 70.1272 -122.022 262.316 119.098 62.6924 122.229 -1110.8 GPRESSAVG: 2123100 818.851 -116.998 64.8997 -120.239 269.137 110.743 52.1964 97.5276 -1119.49 ENERGY: 2123100 6484.7457 12235.3944 5080.1636 250.1445 -113198.5387 1049.1172 0.7789 0.0000 35163.8909 -52934.3035 308.0841 -88098.1944 -52745.7625 309.4368 -12264.6954 -4.5133 456021.7998 -10.0617 -10.5011 SMD 2123200 -23.3895 -2.50683 -15.9789 0 -0 8.67913 PRESSURE: 2123200 -11714.7 -201.256 -32.5765 -201.256 -12259.8 87.3706 -38.4927 85.0609 -13673.1 GPRESSURE: 2123200 569.028 -195.302 123.788 -142.403 154.11 32.6352 -59.2731 33.6181 -1382.52 PRESSAVG: 2123200 872.457 -142.017 -88.0922 -142.017 290.874 -54.7632 -98.98 -53.9059 -1150.8 GPRESSAVG: 2123200 866.852 -150.677 -85.484 -140.429 290.917 -45.5425 -87.8633 -49.727 -1141.77 ENERGY: 2123200 6503.9605 12180.7212 5127.6449 255.1464 -113538.3385 1222.5494 0.9635 0.0000 35251.2697 -52996.0829 308.8497 -88247.3526 -52804.6879 309.1199 -12549.2010 -219.7939 455800.9718 4.1757 5.3342 SMD 2123300 -23.5744 -1.43316 -15.9976 0 -0 9.9094 PRESSURE: 2123300 -12182.1 -335.527 -141.12 -335.527 -12218 -196.802 -145.774 -196.507 -13041 GPRESSURE: 2123300 393.652 -258.168 -142.617 -80.2808 302.197 -325.287 -100.135 -212.082 -839.823 PRESSAVG: 2123300 710.172 -165.008 -73.7251 -165.008 294.314 -71.4594 -80.1772 -76.0574 -1045.23 GPRESSAVG: 2123300 709.51 -156.839 -70.591 -169.454 292.09 -78.4629 -71.3454 -74.3068 -1055.5 ENERGY: 2123300 6472.9064 12192.2365 5061.5736 254.2519 -113200.9146 994.4351 1.1523 0.0000 35171.7793 -53052.5796 308.1533 -88224.3588 -52866.2629 308.9396 -12480.3668 -47.9913 456456.2590 -13.5802 -17.9659 SMD 2123400 -23.3773 -1.49536 -15.9564 0 -0 6.97757 PRESSURE: 2123400 -11027.9 52.3337 188.13 52.3337 -11765.2 -161.77 169.795 -154.692 -12987.1 GPRESSURE: 2123400 1031.97 47.2837 104.703 173.952 399.017 -229.988 -14.5427 -352.152 -767.205 PRESSAVG: 2123400 716.954 -68.6367 -47.0291 -68.6367 363.19 -114.236 -52.3171 -113.633 -1128.92 GPRESSAVG: 2123400 719.171 -64.3927 -56.7188 -70.2948 359.573 -106.845 -65.1155 -126.692 -1128.74 ENERGY: 2123400 6462.8130 12251.6300 5155.8151 245.5309 -113614.4265 1263.2385 1.7973 0.0000 35239.4396 -52994.1621 308.7461 -88233.6017 -52803.9689 309.1311 -11926.7400 221.2598 455268.8194 -16.2595 -16.6659 SMD 2123500 -23.021 -2.23014 -15.6462 0 0 -14.6443 PRESSURE: 2123500 -11355.8 323.41 284.079 323.41 -11776.7 -291.24 266.484 -281.297 -13029.5 GPRESSURE: 2123500 626.567 192.69 227.391 238.727 297.744 -290.765 331.643 -277.865 -1383.61 PRESSAVG: 2123500 734.727 -110.919 171.757 -110.919 380.594 -75.1845 151.494 -64.1464 -1156.46 GPRESSAVG: 2123500 726.852 -115.56 169.693 -103.336 384.553 -89.473 151.52 -53.4093 -1149.94 ENERGY: 2123500 6354.7127 12197.3456 5106.5561 263.6310 -113278.2992 1015.8691 1.2525 0.0000 35351.6474 -52987.2847 309.7291 -88338.9321 -52788.0072 309.3090 -12054.0071 -153.0984 455187.3603 -13.7142 -12.8441 SMD 2123600 -22.849 -2.85493 -15.6309 0 0 -15.7819 PRESSURE: 2123600 -11378.4 -209.714 142.333 -209.714 -11514.4 118.895 128.781 127.245 -12277.8 GPRESSURE: 2123600 826.089 -72.1135 230.593 -189.35 423.091 80.8119 179.989 25.4079 -592.04 PRESSAVG: 2123600 784.942 -20.2751 101.168 -20.2751 364.167 43.0944 88.9003 51.2362 -1054.77 GPRESSAVG: 2123600 793.58 -15.7905 112.43 -25.9527 368.605 50.721 90.1505 48.5454 -1055.63 ENERGY: 2123600 6378.5291 12283.3836 5127.6844 260.1772 -113470.5780 1220.4349 1.0899 0.0000 35010.6437 -53188.6352 306.7415 -88199.2788 -52997.0052 308.6999 -11723.5554 219.0466 455119.3016 31.4478 35.5180 SMD 2123700 -23.259 -2.65959 -15.5876 0 0 -18.8553 PRESSURE: 2123700 -11918 29.2038 490.227 29.2038 -12224.2 547.506 476.374 551.546 -13440.5 GPRESSURE: 2123700 300.092 20.8585 348.961 -36.9762 327.825 373.82 387.173 117.223 -1478.01 PRESSAVG: 2123700 722.329 -90.1959 71.0056 -90.1959 381.254 74.0942 56.0576 78.5096 -1113.56 GPRESSAVG: 2123700 730.18 -89.349 66.8714 -91.3367 386.812 66.0241 64.8147 79.1051 -1108.89 ENERGY: 2123700 6446.5136 12140.8763 5053.6020 244.5357 -113440.1632 999.5689 1.0478 0.0000 35307.0091 -53247.0098 309.3381 -88554.0189 -53059.7458 307.9575 -12527.5948 -283.3659 455716.1708 -3.3262 2.7006 SMD 2123800 -23.5105 -1.97255 -15.6283 0 0 -16.1014 PRESSURE: 2123800 -11379.9 -138.295 -102.471 -138.295 -12159.8 508.247 -118.623 507.971 -13291.5 GPRESSURE: 2123800 966.282 -54.4432 2.26253 -216.177 526.115 291.949 -75.4827 223.622 -1066.07 PRESSAVG: 2123800 651.554 48.4105 40.6656 48.4105 502.556 190.091 26.1975 193.65 -1118.88 GPRESSAVG: 2123800 646.37 43.2844 39.2669 50.3319 496.187 195.745 12.5661 203.18 -1126.11 ENERGY: 2123800 6428.1663 12248.3440 5122.5082 250.1040 -113827.2587 1405.1277 1.3556 0.0000 35087.8387 -53283.8143 307.4178 -88371.6529 -53093.0819 308.1657 -12277.0687 142.1104 454677.5576 11.7422 5.4826 SMD 2123900 -23.8628 -1.55259 -15.6925 0 0 -11.7105 PRESSURE: 2123900 -11594.2 159.554 147.71 159.554 -11964.7 75.5364 138.353 71.2965 -13497.5 GPRESSURE: 2123900 919.906 51.0882 81.2271 61.5024 600.583 41.4775 23.8722 -42.5157 -1023.8 PRESSAVG: 2123900 741.867 -9.45307 90.0154 -9.45307 471.936 117.176 68.315 118.328 -1223.38 GPRESSAVG: 2123900 732.219 4.00251 85.9451 -13.1055 475.976 118.248 79.0381 104.582 -1220.14 ENERGY: 2123900 6393.5346 12275.5436 5148.7719 250.4209 -113748.3520 1314.5681 2.3734 0.0000 35151.9054 -53211.2341 307.9791 -88363.1395 -53015.1711 308.0060 -12352.1162 165.5627 454506.1374 -3.1918 -3.9821 SMD 2124000 -23.4604 -2.0066 -15.6417 0 0 -15.3088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2124000 -11292.7 4.36245 479.224 4.36245 -11499.3 434.83 458.131 445.269 -13107.5 GPRESSURE: 2124000 958.959 -171.007 321.599 -23.9086 798.565 166.432 315.275 273.699 -979.265 PRESSAVG: 2124000 732.536 12.7303 132.002 12.7303 509.815 165.521 115.829 172.365 -1222.39 GPRESSAVG: 2124000 734.782 5.50282 135.332 17.7103 497.55 160.068 102.676 177.745 -1217.06 TIMING: 2124000 CPU: 49424.4, 0.0231601/step Wall: 49424.4, 0.0231601/step, 24.9357 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2124000 6457.8662 12249.1910 5063.9694 237.2996 -113708.5516 1495.8140 2.4505 0.0000 35066.7605 -53135.2004 307.2331 -88201.9609 -52954.8650 308.5501 -11966.4988 259.4196 454599.0798 6.6540 5.0902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2124000 WRITING COORDINATES TO DCD FILE AT STEP 2124000 WRITING COORDINATES TO RESTART FILE AT STEP 2124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2124000 FINISHED WRITING RESTART VELOCITIES SMD 2124100 -23.4296 -2.60085 -15.5811 0 0 -19.5877 PRESSURE: 2124100 -11126.5 223.025 489.612 223.025 -11565 156.907 465.291 168.434 -13328.6 GPRESSURE: 2124100 899.819 107.337 440.961 199.38 844.036 285.436 542.195 175.923 -1141.03 PRESSAVG: 2124100 785.675 -27.6229 193.435 -27.6229 489.477 86.9352 171.568 101.779 -1252.77 GPRESSAVG: 2124100 785.405 -33.905 193.289 -25.5784 490.589 90.8113 172.761 93.8278 -1262.37 ENERGY: 2124100 6486.1285 12182.0225 5090.2191 242.9306 -113655.8404 1442.0272 3.2642 0.0000 35108.8418 -53100.4065 307.6018 -88209.2483 -52921.1083 309.2201 -12006.6946 200.9421 455257.3558 7.4616 4.5407 SMD 2124200 -23.8191 -2.73743 -15.6198 0 0 -16.9702 PRESSURE: 2124200 -11198.5 -173.885 245.374 -173.885 -11728.3 -229.295 234.763 -224.786 -13312.9 GPRESSURE: 2124200 631.274 -144.174 72.0859 -207.837 435.976 -91.5986 112.236 -33.9878 -1271.75 PRESSAVG: 2124200 746.372 -16.1315 266.515 -16.1315 485.92 96.3782 250.544 100.434 -1226.94 GPRESSAVG: 2124200 748.985 -14.8374 270.541 -17.1295 485.807 103.015 248.186 111.363 -1219.55 ENERGY: 2124200 6437.1907 12230.6897 5097.1966 249.5271 -113593.6375 1123.1309 1.7412 0.0000 35258.8973 -53195.2640 308.9165 -88454.1613 -53004.7233 308.6567 -12079.8926 -68.1671 455167.9438 1.7826 5.0807 LDB: ============= START OF LOAD BALANCING ============== 49473.5 LDB: ============== END OF LOAD BALANCING =============== 49473.5 SMD 2124300 -23.7336 -2.84952 -16.0083 0 -0 9.9578 PRESSURE: 2124300 -10693.1 146.115 530.998 146.115 -11798.1 152.303 515.442 161.767 -12956.2 GPRESSURE: 2124300 1112.23 139.418 227.388 -38.0465 509.143 258.432 312.108 204.388 -1139.44 PRESSAVG: 2124300 638.46 -131.136 266.293 -131.136 471.803 3.94334 250.047 10.548 -1070.68 GPRESSAVG: 2124300 638.214 -126.688 264.945 -135.363 474.079 -1.7967 252.745 9.25894 -1079.88 ENERGY: 2124300 6472.5155 12161.3385 5185.6450 226.3579 -113556.1451 1184.4163 2.2007 0.0000 35146.8628 -53176.8083 307.9350 -88323.6711 -52989.1969 308.0763 -11815.7954 160.6446 455217.0253 13.1949 10.8033 LDB: ============= START OF LOAD BALANCING ============== 49475.8 LDB: TIME 49475.8 LOAD: AVG 1.53647 MAX 1.57637 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25521 LDB: TIME 49475.8 LOAD: AVG 1.53647 MAX 1.57637 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25521 LDB: ============== END OF LOAD BALANCING =============== 49475.8 SMD 2124400 -23.5378 -2.47713 -15.6311 0 0 -16.3219 PRESSURE: 2124400 -11080.1 -162.51 518.262 -162.51 -12026.6 -262.566 499.73 -256.881 -12634.3 GPRESSURE: 2124400 1066.29 -248.292 315.157 -188.693 349.899 -92.2516 192.979 -143.329 -647.1 PRESSAVG: 2124400 668.658 -56.973 199.745 -56.973 431.957 12.5908 184.422 22.4383 -1114.58 GPRESSAVG: 2124400 683.952 -57.6301 190.916 -53.5711 433.667 16.9987 198.849 23.4305 -1111.91 ENERGY: 2124400 6404.6275 12341.8291 5070.6416 236.4466 -113545.1527 1251.9410 1.3968 0.0000 35059.7820 -53178.4882 307.1720 -88238.2702 -52994.2034 308.2549 -11913.6537 256.3643 453429.8704 -4.6567 1.9033 SMD 2124500 -23.7298 -2.40821 -15.6323 0 0 -16.3056 PRESSURE: 2124500 -11551.6 -62.3162 302.726 -62.3162 -11693.4 121.319 285.424 133.654 -13168.6 GPRESSURE: 2124500 927.96 -65.2075 189.359 -122.458 871.732 303.996 151.977 113.954 -970.149 PRESSAVG: 2124500 742.182 -6.65853 216.418 -6.65853 453.726 8.60097 197.471 19.0085 -1182.81 GPRESSAVG: 2124500 742.758 -3.92294 220.009 -6.08226 455.117 10.5712 190.647 20.7446 -1180.01 ENERGY: 2124500 6356.3494 12269.1937 5163.9900 259.2039 -113400.3227 1108.0701 1.2424 0.0000 35120.6540 -53121.6192 307.7053 -88242.2731 -52931.1474 308.7343 -12137.8454 276.5143 454479.8179 4.3667 5.9547 SMD 2124600 -23.8621 -1.53371 -15.8711 0 -0 0.214682 PRESSURE: 2124600 -12004.5 187.363 43.4174 187.363 -12314.3 69.5387 60.3413 69.041 -13808.9 GPRESSURE: 2124600 424.333 262.315 -203.357 303.754 199.196 175.073 3.11348 93.1011 -1600.2 PRESSAVG: 2124600 865.137 80.8674 65.0713 80.8674 317.252 60.3655 55.0475 72.2265 -1133.58 GPRESSAVG: 2124600 850.761 80.5705 64.3362 91.1669 316.826 58.9009 55.6739 54.7481 -1133.85 ENERGY: 2124600 6489.0237 12146.0024 5111.5406 238.8745 -112941.4797 720.6963 1.0904 0.0000 35233.1023 -53001.1495 308.6905 -88234.2518 -52814.0541 309.3525 -12709.2110 -325.5586 455559.4469 16.2714 11.2456 SMD 2124700 -23.0933 -1.66306 -15.5682 0 0 -20.898 PRESSURE: 2124700 -11602 226.167 84.6504 226.167 -11835.6 146.484 71.0259 156.878 -13562.6 GPRESSURE: 2124700 730.543 20.0506 -79.5815 71.3074 132.497 191.856 -136.641 235.619 -1330.74 PRESSAVG: 2124700 758.061 68.8622 127.281 68.8622 439.705 116.751 120.448 127.366 -1166.2 GPRESSAVG: 2124700 764.842 67.2481 136.188 56.1637 442.206 110.097 113.074 142.746 -1170.28 ENERGY: 2124700 6414.0338 12258.8932 5143.3398 230.4090 -113372.1666 1098.4862 0.6741 0.0000 35198.5477 -53027.7826 308.3878 -88226.3304 -52839.9885 309.3322 -12333.3848 -155.9002 455450.9923 10.5213 12.2566 SMD 2124800 -22.9383 -2.50415 -15.4183 0 0 -31.3863 PRESSURE: 2124800 -11791.1 -32.0151 207.234 -32.0151 -11095.6 198.632 197.817 210.765 -12632.9 GPRESSURE: 2124800 458.459 -147.679 100.028 -165.524 578.463 193.959 65.5424 218.785 -798.552 PRESSAVG: 2124800 702.533 28.7713 231.582 28.7713 437.695 56.0023 217.656 67.4074 -1140.3 GPRESSAVG: 2124800 702.666 16.6311 231.002 27.4714 429.741 61.8298 226.161 61.2229 -1136.36 ENERGY: 2124800 6405.5509 12267.6512 5061.6553 237.0370 -113322.7653 1071.1247 0.7139 0.0000 35256.7604 -53022.2719 308.8978 -88279.0324 -52838.3587 308.6260 -11839.8428 79.4568 455834.3266 -0.0223 -1.3166 SMD 2124900 -23.0488 -2.7216 -15.1453 0 0 -50.4199 PRESSURE: 2124900 -11209.5 -13.8997 -2.33334 -13.8997 -11592.8 238.655 -9.87173 266.24 -12665.5 GPRESSURE: 2124900 697.605 -84.8134 149.047 -173.825 514.389 134.498 198.586 303.141 -610.174 PRESSAVG: 2124900 702.556 69.2977 6.8252 69.2977 373.409 163.152 -0.644197 181.276 -1076.2 GPRESSAVG: 2124900 690.916 81.9384 13.3167 70.8913 376.066 164.348 -10.8479 170.976 -1069.16 ENERGY: 2124900 6393.3067 12291.9045 5122.9463 242.6284 -113409.9601 1128.0594 2.3186 0.0000 35122.3078 -53106.4885 307.7198 -88228.7963 -52925.6825 308.7812 -11822.5998 200.6068 456379.3669 -0.0788 -0.7273 SMD 2125000 -23.2948 -2.77384 -14.8398 0 0 -71.7148 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2125000 -11384.5 28.6088 70.1098 28.6088 -11819.2 254.195 72.9029 272.603 -12729.2 GPRESSURE: 2125000 905.19 81.4414 170.533 -63.2661 546.409 120.123 83.3488 155.105 -637.144 PRESSAVG: 2125000 670.024 -19.7092 184.296 -19.7092 358.199 153.467 184.934 174.364 -1037.77 GPRESSAVG: 2125000 681.49 -21.6622 177.572 -20.9801 361.593 148.487 191.231 187.583 -1041.06 TIMING: 2125000 CPU: 49447.8, 0.0233482/step Wall: 49447.8, 0.0233482/step, 25.1317 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2125000 6323.5203 12424.1141 5048.4519 243.0796 -113723.2363 1242.1417 1.1362 0.0000 35233.8282 -53206.9643 308.6969 -88440.7925 -53016.2556 308.4962 -11977.6118 271.4849 455969.7270 -3.1836 0.6733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2125000 WRITING COORDINATES TO DCD FILE AT STEP 2125000 WRITING COORDINATES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART VELOCITIES SMD 2125100 -23.5776 -2.68883 -14.5545 0 0 -91.6052 PRESSURE: 2125100 -12192 -207.115 -122.068 -207.115 -12024.2 608.749 -114.58 624.997 -13364.2 GPRESSURE: 2125100 275.975 -192.691 -168.904 -166.539 300.228 280.701 -186.002 312.808 -1116.78 PRESSAVG: 2125100 639.954 32.65 59.0548 32.65 491.1 255.439 65.9525 273.345 -1076.4 GPRESSAVG: 2125100 644.369 37.2814 51.1793 25.6412 482.314 253.002 65.09 279.158 -1075.36 ENERGY: 2125100 6352.3759 12356.0562 5103.2743 250.1288 -113713.5880 1227.3278 1.4722 0.0000 35264.7449 -53158.2079 308.9678 -88422.9527 -52967.8133 309.1280 -12526.8004 -180.1938 454850.5080 18.2166 17.1069 SMD 2125200 -23.9165 -2.99928 -14.62 0 0 -87.1257 PRESSURE: 2125200 -11532.9 -8.548 125.663 -8.548 -12100.1 384.017 132.282 391.712 -13694 GPRESSURE: 2125200 835.418 -163.989 75.7388 -47.4398 327.004 220.842 -2.92253 72.7467 -1445.14 PRESSAVG: 2125200 621.366 -76.7328 57.7059 -76.7328 552.397 215.95 67.9104 226.341 -1199.72 GPRESSAVG: 2125200 620.522 -83.6881 65.515 -66.9826 553.926 217.465 65.0471 218.713 -1201.46 ENERGY: 2125200 6353.2027 12271.4403 5101.5195 246.3449 -113524.6783 1224.5330 1.6618 0.0000 35179.9106 -53146.0655 308.2245 -88325.9761 -52955.4472 308.8300 -12442.3169 -94.2404 454958.1167 -8.6532 -9.0052 SMD 2125300 -23.5558 -3.279 -14.959 0 0 -63.6443 PRESSURE: 2125300 -11786.1 -196.974 619.662 -196.974 -11623 193.341 619.958 200.313 -13603.8 GPRESSURE: 2125300 684.758 -58.0664 248.446 -179.053 626.929 121.864 263.86 92.8602 -1040.55 PRESSAVG: 2125300 718.163 -31.2372 122.245 -31.2372 496.943 182.977 125.053 187.602 -1182.87 GPRESSAVG: 2125300 717.13 -28.8442 120.888 -31.332 498.681 189.937 123.921 184.721 -1178.9 ENERGY: 2125300 6391.8634 12262.4635 5109.3089 264.0956 -113613.1808 1140.7562 1.5550 0.0000 35293.7713 -53149.3669 309.2221 -88443.1382 -52959.0382 309.4625 -12337.6361 90.3804 454602.8193 10.7459 12.3035 SMD 2125400 -23.5364 -3.5414 -15.2057 0 0 -46.5719 PRESSURE: 2125400 -11515 -152.989 -82.1812 -152.989 -11486.6 77.8051 -73.2826 79.3237 -13452.2 GPRESSURE: 2125400 804.503 -101.2 8.30212 38.4151 560.138 99.3021 -54.8286 39.7779 -1244.68 PRESSAVG: 2125400 628.127 -34.3424 103.636 -34.3424 617.886 188.58 108.475 192.405 -1248.18 GPRESSAVG: 2125400 621.739 -26.7271 102.523 -43.8408 599.474 189.188 112.693 195.724 -1249.54 ENERGY: 2125400 6429.1103 12300.0150 5108.2718 234.4493 -113467.6944 1115.3662 1.2494 0.0000 35075.4650 -53203.7673 307.3094 -88279.2322 -53022.6912 309.6187 -12151.2669 39.9874 456005.8864 -0.7223 -9.4435 SMD 2125500 -23.8065 -3.43382 -15.419 0 0 -31.8206 PRESSURE: 2125500 -12216.1 18.1747 282.775 18.1747 -11910.9 265.989 285.534 267.606 -13462.7 GPRESSURE: 2125500 269.752 4.68659 130.776 32.5642 196.674 11.1128 21.6199 200.415 -1481.49 PRESSAVG: 2125500 621.356 -41.3346 163.514 -41.3346 462.012 212.855 169.3 217.923 -1140.83 GPRESSAVG: 2125500 624.788 -51.5281 167.726 -37.2657 477.422 206.416 164.923 226.346 -1145.63 ENERGY: 2125500 6476.0885 12250.2928 5091.5298 246.5971 -113646.5012 1297.8999 0.4692 0.0000 35143.0455 -53140.5784 307.9015 -88283.6239 -52960.7257 308.6373 -12529.9184 -338.3548 455604.9392 -19.1538 -14.4747 SMD 2125600 -23.458 -3.48723 -15.6077 0 0 -18.78 PRESSURE: 2125600 -11717.6 37.2325 258.195 37.2325 -12258.7 48.7379 266.931 59.3977 -13113.7 GPRESSURE: 2125600 454.228 -219.94 22.1741 167.224 195.285 -60.1702 247.685 40.8943 -1058.09 PRESSAVG: 2125600 780.243 2.12349 222.022 2.12349 430.814 152.022 230.849 158.237 -1199.32 GPRESSAVG: 2125600 773.022 9.00799 218.321 -9.95717 446.339 147.914 226.44 158.194 -1199.61 ENERGY: 2125600 6481.4233 12255.3727 5109.1090 254.3777 -113526.1335 1134.2205 1.0676 0.0000 35172.6063 -53117.9564 308.1605 -88290.5627 -52940.1443 309.4865 -12363.2884 -136.1936 456091.8850 3.9126 6.5834 SMD 2125700 -22.859 -3.26741 -15.7603 0 0 -8.24499 PRESSURE: 2125700 -11170.2 41.0422 -189.702 41.0422 -11759.7 248.159 -182.211 257.686 -13005.8 GPRESSURE: 2125700 921.079 -127.166 -86.9279 120.433 579.562 210.323 3.77208 72.3939 -953.537 PRESSAVG: 2125700 711.117 -83.9057 117.562 -83.9057 386.084 42.5111 125.351 54.0138 -1097.51 GPRESSAVG: 2125700 711.286 -83.113 119.783 -73.2285 378.487 50.0331 133.548 59.5721 -1094.91 ENERGY: 2125700 6443.9832 12230.7579 5062.5431 271.8116 -113577.0269 1315.4518 1.2926 0.0000 35080.7327 -53170.4540 307.3556 -88251.1867 -52986.7422 308.4989 -11978.5719 182.3683 454682.5112 -0.1025 -1.7120 SMD 2125800 -22.7115 -3.01348 -15.4905 0 0 -27.0604 PRESSURE: 2125800 -11261 95.1244 278.168 95.1244 -12267 206.328 287.193 220.548 -12770.4 GPRESSURE: 2125800 1055.6 5.58711 90.523 -157.537 487.851 216.626 390.041 202.749 -727.61 PRESSAVG: 2125800 624.555 38.1753 136.754 38.1753 381.973 103.452 147.451 113.137 -1074.53 GPRESSAVG: 2125800 634.886 29.6542 134.317 46.3823 376.14 99.4398 143.174 96.5195 -1070.09 ENERGY: 2125800 6347.8565 12052.8440 5048.6845 259.0198 -113908.6610 1378.8254 1.2497 0.0000 35598.0755 -53222.1056 311.8882 -88820.1810 -53028.1401 309.2443 -12099.4868 271.9487 454556.8597 -22.6689 -19.6876 SMD 2125900 -22.9765 -2.94085 -15.4275 0 0 -31.5073 PRESSURE: 2125900 -11251.5 274.283 449.363 274.283 -11496.9 22.8561 470.632 33.8655 -13260.8 GPRESSURE: 2125900 993.078 131.589 288.645 40.381 742.585 90.0234 422.137 147.663 -907.767 PRESSAVG: 2125900 737.446 -55.1944 72.8639 -55.1944 463.006 113.705 89.0334 125.108 -1169.1 GPRESSAVG: 2125900 738.676 -40.776 74.1703 -66.7287 469.861 126.235 99.5045 121.842 -1175.64 ENERGY: 2125900 6305.9166 12283.0443 5045.5503 238.1991 -113631.9257 1298.1104 1.5194 0.0000 35145.6391 -53313.9464 307.9242 -88459.5856 -53122.0963 309.1393 -12003.0860 275.9651 454605.9008 10.4518 10.9653 SMD 2126000 -23.3302 -3.29273 -15.2575 0 0 -43.3876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2126000 -12190.2 -234.476 694.958 -234.476 -12594.7 -148.707 715.798 -149.156 -13755.2 GPRESSURE: 2126000 444.713 -117.214 398.349 -110.708 -115.131 -83.336 461.599 2.65227 -1466.97 PRESSAVG: 2126000 701.068 39.9593 107.341 39.9593 421.305 85.2736 128.556 90.0083 -1025.8 GPRESSAVG: 2126000 702.162 38.9779 105.771 50.6411 423.997 73.3159 115.385 98.7934 -1031.09 TIMING: 2126000 CPU: 49471, 0.023226/step Wall: 49471, 0.023226/step, 24.9938 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2126000 6443.9195 12324.6706 5093.4929 249.2859 -113795.1727 1300.2833 1.8487 0.0000 35056.7611 -53324.9108 307.1455 -88381.6718 -53132.2424 308.3458 -12846.6884 -379.1294 455585.7286 32.1918 31.6913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2126000 WRITING COORDINATES TO DCD FILE AT STEP 2126000 WRITING COORDINATES TO RESTART FILE AT STEP 2126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2126000 FINISHED WRITING RESTART VELOCITIES SMD 2126100 -23.7921 -3.56468 -14.6983 0 0 -82.3111 PRESSURE: 2126100 -12063.2 -232.037 -135.566 -232.037 -12101.9 70.5617 -128.752 66.0824 -13075.2 GPRESSURE: 2126100 409.605 -96.7799 -233.901 -232.292 378.751 128.449 120.031 -144.553 -1266.19 PRESSAVG: 2126100 675.222 -13.4211 25.8242 -13.4211 467.211 22.8612 38.2364 23.0769 -1165.02 GPRESSAVG: 2126100 665.96 -19.6746 14.9187 -17.0352 464.484 24.2342 47.7782 16.6884 -1160.18 ENERGY: 2126100 6432.7305 12312.8098 5124.5490 255.8007 -113456.7749 1152.3862 0.5758 0.0000 34841.5020 -53336.4209 305.2596 -88177.9229 -53154.9943 308.1186 -12413.4364 -159.2788 456010.4186 -7.5287 -9.9124 SMD 2126200 -23.6241 -3.26999 -14.562 0 0 -91.8545 PRESSURE: 2126200 -11661 -482.364 -148.929 -482.364 -11869.5 173.737 -145.369 163.243 -12639.7 GPRESSURE: 2126200 1065.33 -223.945 -50.9768 -163.862 766.098 41.6029 0.923631 69.8704 -486.755 PRESSAVG: 2126200 583.787 -25.6999 27.8118 -25.6999 454.999 14.3345 35.1998 9.12658 -990.365 GPRESSAVG: 2126200 588.424 -21.7787 42.3117 -22.4723 455.975 15.5277 37.0265 13.5273 -990.542 ENERGY: 2126200 6432.7661 12173.1162 5067.5982 241.0474 -113762.1318 1377.2477 0.9547 0.0000 35069.4005 -53400.0011 307.2563 -88469.4016 -53218.2381 307.8475 -12056.7348 448.2247 454742.1435 16.1400 17.9524 SMD 2126300 -23.1616 -2.86822 -14.6859 0 0 -83.3154 PRESSURE: 2126300 -11499.6 -175.032 56.5886 -175.032 -12214.5 195.544 61.1638 188.456 -13679.5 GPRESSURE: 2126300 1077.88 -344.667 197.458 -175.833 421.382 304.837 -24.1437 20.2112 -1144.36 PRESSAVG: 2126300 581.239 -57.4265 110.296 -57.4265 390.452 103.412 114.782 94.2521 -1059.43 GPRESSAVG: 2126300 577.745 -60.8732 101.936 -54.8243 389.564 105.297 116.049 105.082 -1059.72 ENERGY: 2126300 6406.3309 12255.8054 5133.9922 245.8611 -114008.5329 1290.1413 0.5534 0.0000 35168.4007 -53507.4479 308.1237 -88675.8486 -53316.0927 307.9806 -12464.5352 118.3032 454634.0614 -29.2466 -30.8037 SMD 2126400 -23.0809 -2.72633 -14.5483 0 0 -92.9416 PRESSURE: 2126400 -11895.6 -24.9852 -65.2681 -24.9852 -11749.6 211.331 -65.3522 213.035 -13135.3 GPRESSURE: 2126400 604.821 -246.931 60.2589 -154.002 229.192 144.354 125.654 81.9719 -981.622 PRESSAVG: 2126400 647.949 -64.7206 75.6985 -64.7206 434.143 45.49 81.0777 41.0041 -1012.21 GPRESSAVG: 2126400 641.816 -65.0136 76.7439 -69.2152 423.624 45.5689 75.4047 31.1523 -1012.37 ENERGY: 2126400 6406.9553 12272.9766 5108.0393 237.2629 -113719.7889 1290.7791 0.4049 0.0000 34999.7955 -53403.5752 306.6464 -88403.3708 -53224.7465 307.6732 -12260.1618 -49.2029 455309.9347 23.2925 17.6898 SMD 2126500 -23.1702 -2.52009 -14.6772 0 0 -84.0563 PRESSURE: 2126500 -11573.6 -494.189 397.824 -494.189 -12197.4 304.041 387.192 313.408 -12861.9 GPRESSURE: 2126500 710.699 -499.548 252.421 -323.11 290.68 131.586 400.364 25.8277 -1030.83 PRESSAVG: 2126500 590.701 -74.5314 116.158 -74.5314 397.603 45.4304 107.297 53.2997 -965.98 GPRESSAVG: 2126500 595.358 -72.6731 111.799 -72.8688 408.791 42.1507 109 54.9827 -975.144 ENERGY: 2126500 6615.7053 12242.0097 5047.5066 244.1929 -113754.8719 1150.8241 0.6739 0.0000 35081.1261 -53372.8332 307.3590 -88453.9594 -53194.6369 308.1655 -12210.9324 -9.8160 455790.3751 7.4414 9.6682 SMD 2126600 -22.8995 -2.57444 -14.8087 0 0 -74.9913 PRESSURE: 2126600 -11496.5 -384.594 317.82 -384.594 -11559.4 169.258 303.383 183.077 -12480.5 GPRESSURE: 2126600 846.197 -359.672 50.6998 -256.925 542.845 90.5977 142.223 103.081 -502.549 PRESSAVG: 2126600 490.818 -218.509 8.29528 -218.509 480.561 50.1711 -7.20607 62.2466 -1016.9 GPRESSAVG: 2126600 490.367 -218.285 13.8424 -215.187 473.663 50.5129 -25.9547 67.6046 -1014.36 ENERGY: 2126600 6434.6906 12337.2226 5136.8345 250.5880 -114015.3889 1396.1774 1.2216 0.0000 35112.6941 -53345.9600 307.6356 -88458.6541 -53166.1786 308.4406 -11845.4877 295.4974 454607.2615 -15.1734 -16.7767 SMD 2126700 -23.0113 -2.83778 -14.8651 0 0 -71.1368 PRESSURE: 2126700 -11868.4 -186.27 225.388 -186.27 -11640.3 -98.8345 208.88 -87.2677 -12798.3 GPRESSURE: 2126700 216.054 -46.7713 97.3295 -87.9503 402.49 -99.6481 170.076 -162.135 -871.541 PRESSAVG: 2126700 628.55 -35.2342 68.2565 -35.2342 465.808 56.8478 54.5174 68.4379 -1056.55 GPRESSAVG: 2126700 634.817 -38.5994 73.4479 -44.1622 470.226 59.8502 67.6035 69.5055 -1049.48 ENERGY: 2126700 6477.3110 12096.0736 5022.6116 237.9788 -113649.6140 1326.3857 1.5585 0.0000 35099.6067 -53388.0880 307.5209 -88487.6947 -53198.2957 308.0028 -12102.3389 -84.3325 455817.6026 12.6023 18.5220 SMD 2126800 -23.3234 -2.6206 -14.8586 0 0 -71.6604 PRESSURE: 2126800 -11912.3 -223.721 14.8815 -223.721 -12158.6 -1.82427 -0.274674 3.98936 -12967.7 GPRESSURE: 2126800 466.329 77.2878 83.6926 -139.106 14.9913 132.447 12.8462 -23.5455 -983.663 PRESSAVG: 2126800 597.691 -44.6642 91.2984 -44.6642 451.548 100.531 77.3644 108.318 -1044.8 GPRESSAVG: 2126800 595.187 -31.6314 85.6503 -44.9272 451.987 94.3369 85.5843 101.917 -1036.08 ENERGY: 2126800 6408.8398 12285.1760 5053.7471 260.4208 -113669.3957 1208.9641 2.0373 0.0000 35041.3047 -53408.9059 307.0101 -88450.2106 -53226.1382 307.9030 -12346.2266 -167.4475 455728.4698 1.4797 3.6969 SMD 2126900 -23.4036 -2.91806 -14.7351 0 0 -80.3087 PRESSURE: 2126900 -11343.4 -220.122 -7.91301 -220.122 -11724.3 129.188 -20.6721 132.626 -12980.7 GPRESSURE: 2126900 1106.54 12.05 -40.2496 -55.2131 680.078 101.487 53.5141 209.891 -924.348 PRESSAVG: 2126900 554.174 -61.2362 16.168 -61.2362 367.305 120.408 3.45774 123.62 -1049.78 GPRESSAVG: 2126900 560.831 -71.0969 17.7471 -57.8065 361.269 122.618 -8.34943 119.008 -1050.75 ENERGY: 2126900 6456.7888 12203.5440 5082.2081 259.9589 -113707.1268 1257.3639 2.1229 0.0000 34993.2379 -53451.9022 306.5890 -88445.1402 -53264.5041 308.2141 -12016.1600 287.4236 456014.4739 -42.7668 -42.8822 SMD 2127000 -23.3593 -3.36902 -14.7789 0 0 -77.3385 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2127000 -11473.7 -319.621 -79.9868 -319.621 -12611.3 -26.3289 -91.4805 -27.7446 -13334.6 GPRESSURE: 2127000 777.75 -318.051 35.5983 5.55822 139.757 81.8769 -145.917 112.692 -1503.12 PRESSAVG: 2127000 659.355 -42.7487 86.6242 -42.7487 430.04 74.858 75.5317 75.2576 -987.387 GPRESSAVG: 2127000 652.565 -47.4429 91.047 -33.2147 429.836 75.405 73.318 84.1332 -990.509 TIMING: 2127000 CPU: 49494.2, 0.0231822/step Wall: 49494.2, 0.0231822/step, 24.9402 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2127000 6370.2613 12276.1443 5084.4359 252.1167 -113556.3797 1201.2046 1.7852 0.0000 34986.1176 -53384.3141 306.5266 -88370.4318 -53192.0607 307.8566 -12473.2205 -195.2044 456185.8123 34.0024 30.6306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2127000 WRITING COORDINATES TO DCD FILE AT STEP 2127000 WRITING COORDINATES TO RESTART FILE AT STEP 2127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2127000 FINISHED WRITING RESTART VELOCITIES SMD 2127100 -23.4325 -3.23743 -15.1355 0 0 -52.6333 PRESSURE: 2127100 -11830.9 -142.656 113.165 -142.656 -12259.4 341.443 106.804 347.041 -13703.6 GPRESSURE: 2127100 670.176 10.4941 130.924 21.7519 372.704 301.555 106.718 382.725 -1555.8 PRESSAVG: 2127100 665.154 -36.0501 53.8013 -36.0501 344.715 14.9135 46.1635 17.4691 -1008.45 GPRESSAVG: 2127100 658.295 -31.7492 53.3771 -35.533 344.729 20.0742 51.294 4.59166 -1012.77 ENERGY: 2127100 6433.2854 12239.9377 5123.4040 249.4861 -113628.7214 1164.7082 0.9362 0.0000 35020.5260 -53396.4377 306.8281 -88416.9638 -53201.8618 307.4798 -12597.9944 -170.9739 456553.2170 0.4738 -3.2494 SMD 2127200 -23.5293 -3.02908 -14.8566 0 0 -72.0797 PRESSURE: 2127200 -11574.4 372.193 -92.3811 372.193 -11247.5 365.882 -93.5884 372.882 -12672.8 GPRESSURE: 2127200 794.238 105.961 -63.9498 269.296 830.059 172.267 -151.87 221.548 -484.755 PRESSAVG: 2127200 663.865 39.2229 64.917 39.2229 383.334 3.73885 64.8254 10.8977 -1054.66 GPRESSAVG: 2127200 663.301 28.0404 64.9625 32.1384 372.677 -0.494793 66.3517 18.9058 -1047.9 ENERGY: 2127200 6456.4296 12206.4855 5160.2759 235.6797 -114023.5447 1405.9388 0.3106 0.0000 35131.1035 -53427.3211 307.7969 -88558.4246 -53240.5573 307.1202 -11831.5453 379.8474 455950.8861 -2.4873 -3.9740 SMD 2127300 -23.196 -2.7029 -14.4619 0 0 -99.571 PRESSURE: 2127300 -11403.1 -220.76 100.884 -220.76 -11750.2 97.8608 106.802 98.5089 -13104.7 GPRESSURE: 2127300 695.605 -96.5032 -97.274 -46.2691 239.884 -8.22542 -25.4117 -96.6674 -1026.88 PRESSAVG: 2127300 572.948 11.5132 49.5174 11.5132 390.066 -60.2098 54.9935 -57.0135 -1021.03 GPRESSAVG: 2127300 573.398 10.812 47.3279 13.6488 398.627 -56.1722 49.7991 -52.9756 -1026.24 ENERGY: 2127300 6469.5088 12255.9861 5120.3354 248.4841 -113710.5637 1262.7061 0.2630 0.0000 34888.9503 -53464.3300 305.6753 -88353.2803 -53281.1070 307.6345 -12085.9964 -30.4646 455496.5197 -19.3397 -18.0709 SMD 2127400 -22.7348 -2.42016 -14.4942 0 0 -97.3936 PRESSURE: 2127400 -11068.8 -175.296 180.784 -175.296 -11071.8 49.5789 182.595 63.6347 -13255.9 GPRESSURE: 2127400 1104.66 -52.0345 189.735 -113.874 841.202 66.5992 66.0221 47.0417 -976.627 PRESSAVG: 2127400 577.08 -4.21529 30.4757 -4.21529 313.932 69.5869 32.8117 77.6275 -952.745 GPRESSAVG: 2127400 589.856 -0.601831 35.1207 -19.6121 308.42 68.9054 30.6917 68.4145 -945.493 ENERGY: 2127400 6325.5208 12261.4306 5075.9944 245.6335 -113529.4005 1097.4078 0.6841 0.0000 35047.5024 -53475.2268 307.0644 -88522.7292 -53293.6502 307.5166 -11798.8407 323.0771 455244.9254 -20.5778 -15.7389 SMD 2127500 -22.9841 -2.74164 -14.7263 0 0 -81.3356 PRESSURE: 2127500 -11478.5 44.8342 37.177 44.8342 -11679.8 -80.8066 42.0113 -66.1724 -13240.3 GPRESSURE: 2127500 885.072 4.86718 111.323 -58.1658 355.045 104.201 142.197 102.028 -1039.47 PRESSAVG: 2127500 596.911 -54.4432 51.3188 -54.4432 270.161 -80.7001 56.7868 -66.8307 -929.968 GPRESSAVG: 2127500 591.759 -52.1494 44.576 -38.4433 281.446 -75.3902 68.5166 -69.2145 -934.615 ENERGY: 2127500 6420.6777 12169.0649 5035.0011 238.2809 -113475.5214 920.0015 0.6050 0.0000 35274.6735 -53417.2169 309.0548 -88691.8904 -53219.9044 307.4870 -12132.8816 66.8828 455061.8149 -20.9656 -20.4703 SMD 2127600 -23.521 -2.91997 -14.9315 0 0 -67.1491 PRESSURE: 2127600 -11760.6 84.2072 134.309 84.2072 -11612.5 -161.205 133.983 -148.984 -12825.2 GPRESSURE: 2127600 818.236 -60.4525 -16.7075 25.7407 553.772 -65.3117 132.379 -8.5258 -836.573 PRESSAVG: 2127600 630.773 -24.4733 107.253 -24.4733 325.429 -10.319 105.222 3.339 -920.578 GPRESSAVG: 2127600 637.47 -27.833 108.849 -35.0646 320.321 -24.2962 99.8518 24.083 -925.9 ENERGY: 2127600 6398.7857 12145.0101 5097.4410 274.3258 -113507.7747 978.0952 0.8568 0.0000 35200.8572 -53412.4029 308.4080 -88613.2601 -53224.2228 307.8784 -12066.1233 178.4785 454133.3869 11.8747 10.6300 SMD 2127700 -23.2187 -3.31339 -15.0131 0 0 -61.5535 PRESSURE: 2127700 -12030.7 92.7189 50.3652 92.7189 -12007.1 -338.029 51.2513 -327.852 -13120.7 GPRESSURE: 2127700 513.543 -23.5771 -180.639 -130.597 294.301 -63.2957 -45.4779 -33.711 -1176.71 PRESSAVG: 2127700 598.013 -7.6296 132.324 -7.6296 417.646 -45.1348 129.695 -33.6859 -956.198 GPRESSAVG: 2127700 594.736 -2.97393 142.198 2.5247 419.164 -37.6014 135.598 -42.3875 -957.915 ENERGY: 2127700 6321.7400 12295.0365 5125.3408 240.5171 -113342.9704 940.2405 1.3845 0.0000 35078.8671 -53339.8440 307.3392 -88418.7111 -53152.8759 307.9686 -12386.1840 -122.9549 454230.8981 19.8201 18.6616 SMD 2127800 -23.3986 -3.39147 -14.7687 0 0 -78.6021 PRESSURE: 2127800 -11557.3 -70.0817 376.909 -70.0817 -11338.1 -10.7344 385.665 -9.93967 -12826.5 GPRESSURE: 2127800 1105.12 38.5872 339.701 -6.30868 641.754 137.238 328.482 193.11 -810.372 PRESSAVG: 2127800 588.059 -6.19774 179.428 -6.19774 392.307 38.5617 186.54 44.5803 -962.9 GPRESSAVG: 2127800 580.73 -5.3168 175.139 -2.98012 394.798 41.3156 170.305 42.6554 -954.175 ENERGY: 2127800 6420.9519 12122.9495 5112.5380 256.8731 -113602.8102 1232.8761 1.4432 0.0000 35233.6043 -53221.5740 308.6949 -88455.1784 -53034.6989 308.5275 -11907.3027 312.1689 454681.4480 5.8221 7.1175 SMD 2127900 -23.504 -3.12614 -14.4093 0 0 -103.639 PRESSURE: 2127900 -12437.6 -166.031 77.7722 -166.031 -12240.8 -165.004 88.502 -162.585 -12928 GPRESSURE: 2127900 50.4141 18.498 71.9968 -109.358 149.348 -8.35507 133.328 -80.7999 -903.765 PRESSAVG: 2127900 523.864 25.4738 91.5984 25.4738 353.516 -44.0102 102.672 -43.6584 -832.998 GPRESSAVG: 2127900 523.677 32.4106 89.3169 9.19408 348.408 -44.289 116.573 -48.0192 -840.104 ENERGY: 2127900 6417.3461 12380.6747 5052.7956 234.9320 -113590.4379 1022.1970 1.6868 0.0000 35230.4360 -53250.3697 308.6672 -88480.8057 -53062.8014 309.0122 -12535.4903 -234.6676 454717.9829 14.7939 10.6605 SMD 2128000 -23.5691 -2.69034 -14.6838 0 0 -84.6382 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2128000 -11372.4 156.626 -110.885 156.626 -11472.1 -139.236 -115.208 -137.253 -12451.3 GPRESSURE: 2128000 1171.14 308.748 117.915 339.462 1169.41 -32.1206 40.0626 -180.599 -158.132 PRESSAVG: 2128000 510.077 83.0722 150.904 83.0722 461.264 -50.7482 152.811 -50.6102 -957.019 GPRESSAVG: 2128000 508.056 71.1233 146.856 93.6002 470.08 -51.7548 152.688 -48.6097 -955.83 TIMING: 2128000 CPU: 49517.3, 0.0231413/step Wall: 49517.3, 0.0231413/step, 24.8898 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2128000 6384.2299 12244.5514 5109.8554 246.2742 -113898.1822 1570.5451 1.1296 0.0000 35058.9385 -53282.6580 307.1646 -88341.5965 -53098.3844 308.5283 -11765.2403 727.4728 454114.0804 4.7738 7.4352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2128000 WRITING COORDINATES TO DCD FILE AT STEP 2128000 WRITING COORDINATES TO RESTART FILE AT STEP 2128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2128000 FINISHED WRITING RESTART VELOCITIES SMD 2128100 -23.871 -2.42587 -15.2323 0 0 -46.5974 PRESSURE: 2128100 -11628.1 -473.101 -215.958 -473.101 -11863.7 -107.084 -204.622 -101.886 -12772 GPRESSURE: 2128100 608.044 -127.121 -25.3144 -2.4045 453.843 84.1295 59.101 141.412 -920.471 PRESSAVG: 2128100 614.112 -17.8377 99.0693 -17.8377 351.037 -16.0187 106.388 -12.4097 -1014.91 GPRESSAVG: 2128100 612.965 -15.7293 99.5747 -8.46505 344.048 -8.023 104.946 -18.9691 -1014.46 ENERGY: 2128100 6368.8266 12151.1951 5151.6075 257.1639 -113550.3542 1178.8532 1.1695 0.0000 35053.7864 -53387.7519 307.1195 -88441.5384 -53203.5153 308.1786 -12087.9167 47.1388 455338.8247 -16.5866 -19.1502 SMD 2128200 -23.5998 -2.42595 -15.5051 0 0 -27.7127 PRESSURE: 2128200 -11572 -296.156 144.867 -296.156 -11686.6 40.3061 145.854 43.0148 -13022.5 GPRESSURE: 2128200 579.442 -300.404 292.021 -102.968 514.708 234.635 245.767 188.482 -1038.05 PRESSAVG: 2128200 581.799 -6.39085 12.3438 -6.39085 398.996 37.4588 19.5656 42.9262 -979.267 GPRESSAVG: 2128200 585.347 1.49583 7.46999 -16.3624 399.547 27.4277 25.1848 52.214 -979.409 ENERGY: 2128200 6404.1744 12158.2248 5098.4273 245.4461 -113660.3943 1306.8676 0.3447 0.0000 34974.5455 -53472.3640 306.4252 -88446.9094 -53285.4650 307.4210 -12093.6827 18.6985 455117.1013 0.5092 1.8285 LDB: ============= START OF LOAD BALANCING ============== 49566.4 LDB: ============== END OF LOAD BALANCING =============== 49566.4 SMD 2128300 -22.8868 -2.47508 -16.0634 0 -0 11.0043 PRESSURE: 2128300 -11805.1 -148.641 218.017 -148.641 -11682.5 -67.3807 206.409 -48.5475 -13045.5 GPRESSURE: 2128300 256.689 -207.222 157.079 -311.731 622.243 83.4454 179.221 112.263 -1007.7 PRESSAVG: 2128300 624.823 -95.7157 41.9807 -95.7157 442.807 54.7687 38.3072 63.8568 -1063.62 GPRESSAVG: 2128300 624.516 -104.266 40.9513 -92.5205 444.461 52.5877 34.9023 55.6439 -1062.29 ENERGY: 2128300 6415.8200 12133.1804 5092.7513 272.0255 -113642.5756 1196.0562 1.0542 0.0000 35127.5011 -53404.1870 307.7653 -88531.6881 -53227.2853 307.3884 -12177.6809 -42.9239 455037.8810 1.3370 2.2288 LDB: ============= START OF LOAD BALANCING ============== 49568.7 LDB: TIME 49568.7 LOAD: AVG 1.53936 MAX 1.58896 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25768 LDB: TIME 49568.7 LOAD: AVG 1.53936 MAX 1.58896 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25768 LDB: ============== END OF LOAD BALANCING =============== 49568.7 SMD 2128400 -22.769 -2.83131 -15.3662 0 0 -37.5079 PRESSURE: 2128400 -12199.5 -102.91 149.538 -102.91 -12355.9 -190.881 150.026 -175.849 -13098.7 GPRESSURE: 2128400 202.657 -10.459 94.0273 -114.607 -38.5343 -25.1863 61.5352 -73.0771 -1075.08 PRESSAVG: 2128400 522.087 -21.2674 -31.4971 -21.2674 458.362 34.6336 -34.6149 51.6432 -939.302 GPRESSAVG: 2128400 526.231 -20.0767 -20.8059 -20.2369 457.583 40.4799 -47.492 61.4167 -936.731 ENERGY: 2128400 6348.6784 12223.2159 5107.8462 254.0006 -113361.9145 952.2651 1.4930 0.0000 35167.5759 -53306.8394 308.1164 -88474.4153 -53116.0293 308.0258 -12551.3858 -303.6533 454986.9939 13.7156 15.6941 SMD 2128500 -23.3497 -3.22003 -14.4221 0 0 -103.17 PRESSURE: 2128500 -11591.5 -58.9154 155.261 -58.9154 -11394 88.3993 161.092 94.8698 -12924.9 GPRESSURE: 2128500 590.835 -132.189 7.13241 -177.032 477.805 76.9408 205.017 67.6031 -841.336 PRESSAVG: 2128500 580.166 -24.0582 28.9034 -24.0582 408.695 5.84031 31.0387 19.8563 -1001.56 GPRESSAVG: 2128500 580.202 -21.997 17.6241 -31.5841 402.207 -3.99678 37.6359 14.6391 -999.345 ENERGY: 2128500 6374.9764 12221.4188 5061.0463 241.1448 -113245.3918 926.9915 1.6910 0.0000 35200.7852 -53217.3378 308.4074 -88418.1229 -53027.9274 307.8417 -11970.1379 75.7679 454616.8102 -4.2324 -5.6455 SMD 2128600 -24.1616 -3.47283 -13.8869 0 0 -140.422 PRESSURE: 2128600 -11414 -75.7899 21.8169 -75.7899 -11650.1 192.983 35.2977 204.699 -12562.1 GPRESSURE: 2128600 978.026 -136.294 3.75952 -234.225 783.493 96.1334 -177.868 -144.412 -426.929 PRESSAVG: 2128600 489.35 -135.005 56.1116 -135.005 499.134 -19.1986 66.6283 -11.0078 -1005.96 GPRESSAVG: 2128600 490.02 -128.685 63.1012 -141.206 503.819 -14.4749 68.0613 -16.5096 -1008.87 ENERGY: 2128600 6389.7708 12281.4871 5129.6136 246.1286 -113481.0399 1256.9958 1.6262 0.0000 34942.5203 -53232.8975 306.1446 -88175.4178 -53056.4202 308.3657 -11875.3737 444.8635 454254.1226 -5.8241 -5.0089 SMD 2128700 -24.5434 -3.82613 -14.3303 0 0 -109.69 PRESSURE: 2128700 -11951.3 -37.986 359.496 -37.986 -11530.8 -505.544 366.37 -503.863 -13716.5 GPRESSURE: 2128700 330.423 -150.601 132.627 86.8953 791.603 -303.841 85.381 -130.86 -1393.99 PRESSAVG: 2128700 513.691 -128.642 40.5998 -128.642 548.479 -36.7576 51.1878 -29.1572 -1087.8 GPRESSAVG: 2128700 507.984 -139.561 49.8811 -118.668 547.051 -33.5525 42.6045 -20.166 -1088.97 ENERGY: 2128700 6469.3039 12305.9338 5093.6030 242.8796 -113560.1375 1047.0429 0.4771 0.0000 35197.7783 -53203.1188 308.3810 -88400.8972 -53017.0854 308.1233 -12399.5386 -90.6540 454677.9607 -8.5450 -11.3118 SMD 2128800 -24.2866 -3.82804 -14.9658 0 0 -65.6046 PRESSURE: 2128800 -12295 -137.981 -145.137 -137.981 -11642.3 -162.536 -135.945 -172.518 -13463.3 GPRESSURE: 2128800 160.882 -109.709 -141.343 -70.641 554.952 91.3958 -58.9711 -77.4113 -1399.71 PRESSAVG: 2128800 509.008 -84.3724 14.0361 -84.3724 581.404 -24.2934 20.9245 -29.2252 -1071.71 GPRESSAVG: 2128800 509.677 -68.7638 6.89731 -88.6509 580.637 -25.9162 33.0852 -33.0564 -1069.23 ENERGY: 2128800 6381.9817 12290.6632 5125.5532 255.8733 -113614.8685 1079.0373 0.8358 0.0000 35359.3545 -53121.5693 309.7967 -88480.9239 -52935.0662 309.5595 -12466.8661 -227.9595 456514.2417 6.2350 7.0277 SMD 2128900 -23.5198 -2.98688 -15.062 0 0 -58.9887 PRESSURE: 2128900 -11904.7 -120.999 44.454 -120.999 -11200.4 67.168 50.2072 55.6823 -13356.3 GPRESSURE: 2128900 618.54 -17.8749 84.0268 11.0284 875.017 275.688 -30.6992 193.498 -1119.69 PRESSAVG: 2128900 547.914 -18.4735 -16.267 -18.4735 647.222 -75.187 -7.84045 -86.8029 -1190.04 GPRESSAVG: 2128900 549.81 -24.3419 -28.3987 -12.8374 650.321 -80.2578 -9.92545 -82.5946 -1193 ENERGY: 2128900 6390.4951 12286.1449 5049.3597 243.4733 -113782.5597 1503.6373 0.8569 0.0000 35165.0682 -53143.5244 308.0945 -88308.5926 -52957.4574 309.5546 -12153.8061 124.6217 456382.6414 1.6977 2.3782 SMD 2129000 -23.1596 -2.16227 -15.3181 0 0 -41.2653 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2129000 -12369.6 -231.463 -122.606 -231.463 -12482.1 -212.216 -120.562 -221.021 -13814.3 GPRESSURE: 2129000 -39.8064 -142.723 -91.4187 -147.21 -219.265 -111.398 -81.2487 79.9432 -1783.9 PRESSAVG: 2129000 557.369 -27.8201 -0.218157 -27.8201 555.393 -25.7482 -0.462013 -34.1646 -1091.74 GPRESSAVG: 2129000 557.272 -21.5074 -0.135219 -33.1007 560.443 -24.5039 0.154754 -39.4335 -1092.52 TIMING: 2129000 CPU: 49540.5, 0.023242/step Wall: 49540.5, 0.023242/step, 24.9916 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2129000 6517.4385 12312.8553 5066.9700 254.8515 -113479.9370 1143.5560 0.7366 0.0000 34995.2871 -53188.2419 306.6069 -88183.5291 -53007.6052 308.6868 -12888.6869 -680.9905 456534.3515 7.0056 8.3997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2129000 WRITING COORDINATES TO DCD FILE AT STEP 2129000 WRITING COORDINATES TO RESTART FILE AT STEP 2129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2129000 FINISHED WRITING RESTART VELOCITIES SMD 2129100 -23.0253 -2.14657 -15.4322 0 0 -33.4034 PRESSURE: 2129100 -12151.4 -42.8966 -165.263 -42.8966 -12003.9 142.929 -155.083 140.689 -13747.5 GPRESSURE: 2129100 251.955 -66.3849 94.9428 -126.018 204.231 353.181 -2.2459 252.165 -1460.11 PRESSAVG: 2129100 539.077 24.6372 17.0139 24.6372 643.983 43.9187 23.1604 37.5328 -1188.42 GPRESSAVG: 2129100 543.815 13.6675 25.1386 38.3342 639.155 42.8361 22.3256 35.3223 -1186.04 ENERGY: 2129100 6416.8794 12318.6195 5111.6655 256.8965 -113616.7902 1216.2631 0.9127 0.0000 35127.3421 -53168.2113 307.7639 -88295.5534 -52983.3984 308.4661 -12634.2391 -334.6418 456057.7281 -1.7872 -1.0223 SMD 2129200 -23.2847 -3.09942 -15.3191 0 0 -41.3358 PRESSURE: 2129200 -11243.3 -155.447 -39.7456 -155.447 -11451.3 -310.022 -33.9303 -312.781 -12932.7 GPRESSURE: 2129200 1076.34 2.57433 -54.9981 -68.089 780.037 -63.1932 -64.3611 -169.306 -623.941 PRESSAVG: 2129200 500.08 12.3079 39.3107 12.3079 567.241 94.5484 47.9757 92.0943 -1098.98 GPRESSAVG: 2129200 491.008 4.99201 37.2282 -10.089 572.735 103.711 47.2043 86.9705 -1100.85 ENERGY: 2129200 6337.8041 12166.6612 5091.8185 274.8072 -113846.9352 1537.9327 0.5183 0.0000 35310.7320 -53126.6610 309.3707 -88437.3930 -52936.5173 308.9273 -11875.7717 410.8138 454679.4931 -10.5528 -12.3684 SMD 2129300 -23.9818 -3.21203 -15.1272 0 0 -54.7328 PRESSURE: 2129300 -11517.7 -248.945 -46.0309 -248.945 -11616.7 -109.242 -37.2606 -110.457 -13639.3 GPRESSURE: 2129300 426.422 114.708 180.815 -152.046 324.088 215.021 -20.422 175.736 -1526.98 PRESSAVG: 2129300 577.479 -63.3535 46.624 -63.3535 512.939 25.9537 53.0825 22.6933 -1103.97 GPRESSAVG: 2129300 576.831 -63.6822 53.809 -49.1379 510.851 17.9415 52.5426 34.7799 -1105.62 ENERGY: 2129300 6336.5827 12474.0367 5095.8073 254.3759 -113545.5165 1206.8067 0.3947 0.0000 35045.3802 -53132.1322 307.0458 -88177.5124 -52939.4719 308.7934 -12257.8812 -258.8233 455229.1049 -4.5162 -5.9808 SMD 2129400 -23.2846 -2.38227 -14.5316 0 0 -96.185 PRESSURE: 2129400 -11616.3 -361.455 -28.2842 -361.455 -12430.1 67.506 -17.509 75.8376 -12938.8 GPRESSURE: 2129400 798.439 -257.718 16.8184 -436.595 192.151 116.846 -8.04695 230.013 -669.502 PRESSAVG: 2129400 609.855 -48.3077 -71.7055 -48.3077 435.068 -8.42727 -62.7654 -6.8234 -1068.01 GPRESSAVG: 2129400 610.673 -41.1714 -76.0787 -52.459 436.562 -16.3877 -66.2645 -11.6545 -1056.1 ENERGY: 2129400 6446.3499 12187.9714 5102.3042 240.3187 -113773.0145 1332.1383 1.4233 0.0000 35356.1493 -53106.3594 309.7686 -88462.5087 -52916.4037 309.3401 -12328.4114 107.0295 454742.8216 -7.6958 -2.9535 SMD 2129500 -22.9079 -1.68764 -15.117 0 0 -55.5815 PRESSURE: 2129500 -12199.4 51.3648 -316.902 51.3648 -11631 272.122 -306.399 277.954 -13347.6 GPRESSURE: 2129500 276.768 22.5738 -156.939 -64.4951 719.78 163.822 -147.576 317.324 -1127.21 PRESSAVG: 2129500 586.848 42.1403 -81.9764 42.1403 599.131 102.79 -71.6227 111.278 -1114.6 GPRESSAVG: 2129500 581.56 36.6072 -79.3744 37.8627 601.391 117.856 -67.3921 99.5176 -1119.76 ENERGY: 2129500 6388.2931 12326.7509 5024.1572 241.2452 -113535.9441 1180.1463 1.5660 0.0000 35294.1367 -53079.6486 309.2253 -88373.7854 -52894.2693 308.9441 -12392.6800 -43.5541 455438.0450 23.7938 21.0621 SMD 2129600 -23.6239 -1.6774 -14.9684 0 0 -65.9742 PRESSURE: 2129600 -11742.5 -201.29 -162.474 -201.29 -11176.5 189.489 -156.843 183.965 -12808.2 GPRESSURE: 2129600 893.063 -130.131 20.1634 -97.9502 1031.5 124.425 -78.2388 106.168 -666.134 PRESSAVG: 2129600 441.354 -100.318 -69.2048 -100.318 658.001 68.1099 -56.4903 67.9873 -1153.89 GPRESSAVG: 2129600 455.681 -91.6758 -68.6462 -94.9214 652.942 65.4613 -57.0548 70.9214 -1160.88 ENERGY: 2129600 6432.9942 12311.4577 5032.3529 228.9730 -113915.9763 1425.3888 1.1165 0.0000 35412.6918 -53071.0014 310.2640 -88483.6932 -52892.1985 309.3484 -11909.0602 419.4777 454604.4559 -18.1785 -17.4187 SMD 2129700 -23.8355 -2.4194 -15.1059 0 0 -56.4915 PRESSURE: 2129700 -11516.8 -81.6383 121.761 -81.6383 -11656.6 494.327 136.388 500.047 -13267.3 GPRESSURE: 2129700 799.121 -91.7658 250.5 -227.381 619.815 625.481 70.6058 378.858 -1032.19 PRESSAVG: 2129700 661.434 10.4432 -29.232 10.4432 608.958 164.63 -13.1598 162.731 -1217.28 GPRESSAVG: 2129700 661.82 -3.02667 -26.7467 12.6898 607.383 162.511 -10.8329 167.057 -1213.84 ENERGY: 2129700 6491.3255 12265.3146 5097.4926 267.4363 -113843.9883 1512.2413 1.3841 0.0000 35094.8559 -53113.9380 307.4793 -88208.7939 -52928.5370 310.0609 -12146.8951 128.9167 454852.8600 17.7038 18.4551 SMD 2129800 -24.0266 -3.54229 -15.0752 0 0 -58.6947 PRESSURE: 2129800 -11964.7 14.5121 -27.4181 14.5121 -11662.7 436.815 -27.4165 442.848 -13118.1 GPRESSURE: 2129800 609.792 -108.758 -92.786 163.365 727.008 441.04 -46.2323 284.865 -1100.71 PRESSAVG: 2129800 602.287 -18.135 -47.5979 -18.135 523.673 175.648 -39.4137 181.476 -1155.8 GPRESSAVG: 2129800 595.424 -2.44837 -53.6331 -23.4324 526.726 176.93 -45.679 180.973 -1156.64 ENERGY: 2129800 6307.6420 12330.7483 5102.6190 269.7986 -113585.1511 1225.5940 0.9464 0.0000 35266.0211 -53081.7817 308.9789 -88347.8027 -52891.7961 309.2582 -12248.5100 78.6958 455107.4336 -9.9469 -11.4949 SMD 2129900 -23.8624 -4.19053 -15.1195 0 0 -55.6887 PRESSURE: 2129900 -12385 -339.637 15.6922 -339.637 -11571.2 393.39 14.7714 400.074 -13296.6 GPRESSURE: 2129900 78.9036 -90.9966 183.182 -12.0335 496.487 238.173 -9.79658 302.114 -1495.74 PRESSAVG: 2129900 614.681 -9.90111 35.3605 -9.90111 493.34 205.29 34.4884 212.399 -1026.74 GPRESSAVG: 2129900 611.809 -23.4374 31.4848 -0.601648 489.959 201.232 44.7798 216.847 -1024.35 ENERGY: 2129900 6399.7725 12276.4164 5090.0771 238.0223 -113546.4978 1194.4774 0.3765 0.0000 35183.3634 -53163.9921 308.2547 -88347.3555 -52970.7515 309.0573 -12417.6208 -306.7820 456594.9986 27.0951 25.8071 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2130000 -23.5408 -3.59228 -14.9631 0 0 -66.624 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2130000 -11965.4 -248.258 -122.331 -248.258 -11802.3 185.295 -132.862 189.366 -13167.2 GPRESSURE: 2130000 404.446 -151.665 -257.711 115.415 197.327 149.56 -267.066 125.407 -1178.01 PRESSAVG: 2130000 592.498 -124.021 -47.5339 -124.021 424.576 147.689 -57.1677 153.226 -1041.27 GPRESSAVG: 2130000 598.541 -113.191 -32.9555 -128.313 429.143 152.131 -59.3585 152.317 -1046.49 TIMING: 2130000 CPU: 49563.7, 0.0231099/step Wall: 49563.7, 0.0231099/step, 24.8432 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130000 6457.6787 12211.6113 5110.2977 240.4553 -113626.2901 1283.6202 1.9263 0.0000 35136.5918 -53184.1089 307.8450 -88320.7006 -52999.0653 308.5907 -12311.6247 -192.0804 457089.9620 -8.0660 -6.2674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2130000 WRITING COORDINATES TO DCD FILE AT STEP 2130000 WRITING COORDINATES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART VELOCITIES SMD 2130100 -23.6202 -3.14931 -15.1289 0 0 -55.1766 PRESSURE: 2130100 -11302.6 -106.556 149.355 -106.556 -11302.3 330.811 144.709 331.787 -13528.6 GPRESSURE: 2130100 1110.46 -9.69087 -79.9511 -162.076 743.683 215.83 17.2731 204.169 -1095.26 PRESSAVG: 2130100 723.457 -21.582 38.2989 -21.582 470.787 107.075 32.7371 105.99 -1209.33 GPRESSAVG: 2130100 716.528 -27.4553 26.3042 -31.6548 465.223 114.576 36.8349 107.326 -1197.06 ENERGY: 2130100 6403.9247 12301.4919 5046.5486 238.8392 -113894.0135 1316.8787 1.8335 0.0000 35298.7217 -53285.7751 309.2654 -88584.4968 -53098.0905 308.4065 -12044.5214 252.9599 456417.4219 -5.0281 -5.1018 SMD 2130200 -23.9906 -3.15086 -14.6939 0 0 -85.4669 PRESSURE: 2130200 -11464.2 -71.7749 352.906 -71.7749 -11393.4 37.4402 357.711 39.1363 -13573.5 GPRESSURE: 2130200 709.347 115.923 249.601 102.111 590.495 58.9215 277.302 5.55 -1464.5 PRESSAVG: 2130200 783.814 -18.5576 44.7278 -18.5576 506.236 69.3068 43.9204 69.6911 -1238.84 GPRESSAVG: 2130200 782.35 -24.9108 57.5921 -17.7249 505.194 72.1678 45.3937 71.2948 -1238.39 ENERGY: 2130200 6307.9421 12286.3074 5150.9514 257.1426 -113423.4656 990.6339 1.0466 0.0000 35251.2811 -53178.1604 308.8498 -88429.4415 -52988.2159 308.2438 -12143.7226 -54.8865 456865.9699 17.0692 16.3831 SMD 2130300 -23.8263 -3.22554 -14.9323 0 0 -68.9726 PRESSURE: 2130300 -11379.9 -243.504 113.591 -243.504 -11068.7 -35.5966 119.989 -27.2704 -13178.3 GPRESSURE: 2130300 662.915 -2.26912 126.896 -148.547 974.66 30.2146 183.853 234.919 -1308.83 PRESSAVG: 2130300 634.576 -18.4245 20.5915 -18.4245 538.617 151.322 25.2607 157.456 -1188.7 GPRESSAVG: 2130300 626.95 -21.4965 13.5762 -9.93243 547.981 138.498 14.667 158.401 -1197.57 ENERGY: 2130300 6475.0727 12286.6847 5089.8942 228.5441 -113552.4486 1218.5212 0.7627 0.0000 34999.6689 -53253.2998 306.6453 -88252.9687 -53068.5108 307.8907 -11875.6215 109.5802 457060.4670 -5.1685 -7.5480 SMD 2130400 -23.4185 -2.83388 -15.1908 0 0 -51.0801 PRESSURE: 2130400 -11721.5 -221.445 -196.82 -221.445 -11853.4 281.735 -192.381 291.875 -14012.4 GPRESSURE: 2130400 478.771 -75.5255 30.11 -13.0834 218.984 165.45 -102.755 413.571 -1911.79 PRESSAVG: 2130400 693.259 -135.714 74.5047 -135.714 457.57 139.105 79.0151 146.849 -1241.76 GPRESSAVG: 2130400 710.746 -115.115 65.1671 -146.875 459.903 144.143 80.7167 146.222 -1242.63 ENERGY: 2130400 6368.5438 12316.6478 5130.7773 237.9651 -113322.2435 1093.1201 0.9822 0.0000 34918.7079 -53255.4994 305.9360 -88174.2072 -53073.7332 307.7547 -12529.0839 -404.6783 456453.6457 -30.3088 -23.9933 SMD 2130500 -23.2477 -2.23996 -15.0771 0 0 -59.0536 PRESSURE: 2130500 -10927.3 -558.025 -339.345 -558.025 -11420.1 272.809 -333.556 284.201 -13441.3 GPRESSURE: 2130500 932.41 -286.136 -115.666 -474.68 676.11 290.872 -314.996 89.2615 -1179.21 PRESSAVG: 2130500 596.921 -34.6303 -72.9557 -34.6303 582.364 129.65 -70.447 137.628 -1220.73 GPRESSAVG: 2130500 593.135 -45.4715 -65.4438 -21.0991 582.81 128.206 -72.1526 137.392 -1215.5 ENERGY: 2130500 6366.1789 12435.4439 5110.4764 237.1560 -113840.0691 1128.8677 0.6337 0.0000 35208.3568 -53352.9556 308.4737 -88561.3125 -53166.2479 307.5257 -11929.5695 143.1022 455101.1521 -13.8162 -13.1836 SMD 2130600 -22.9705 -1.90901 -15.1972 0 0 -50.7752 PRESSURE: 2130600 -11594.7 -237.523 16.1222 -237.523 -11760.1 510.105 22.357 529.263 -13270.2 GPRESSURE: 2130600 689.153 -155.312 -124.741 -272.172 557.336 340.176 -109.484 131.909 -1051.93 PRESSAVG: 2130600 690.363 -130.842 -42.1954 -130.842 432.984 80.9183 -38.0122 97.0926 -1116.18 GPRESSAVG: 2130600 685.128 -124.492 -44.2267 -138.268 430.468 80.9241 -32.9329 98.4447 -1120.93 ENERGY: 2130600 6384.0073 12293.5518 5156.2645 263.2759 -113591.0444 1062.8938 1.4948 0.0000 35091.9933 -53337.5630 307.4542 -88429.5563 -53156.1573 308.5383 -12208.3382 64.8533 456544.2526 2.3878 -1.7793 SMD 2130700 -23.7282 -1.95081 -15.3368 0 0 -41.1432 PRESSURE: 2130700 -11891 -271.87 185.166 -271.87 -12396.7 102.981 192.052 120.844 -13595 GPRESSURE: 2130700 455.109 -289.433 221.946 -145.192 28.9993 -94.2213 213.904 -39.631 -1134.55 PRESSAVG: 2130700 636.572 -60.9903 24.0019 -60.9903 536.246 16.0427 35.1727 37.4729 -1164.94 GPRESSAVG: 2130700 644.742 -66.0837 22.681 -64.2287 532.812 11.3895 33.2077 33.5558 -1154.37 ENERGY: 2130700 6379.0213 12350.3680 5099.4963 247.8504 -113815.8679 1116.6065 1.0102 0.0000 35361.7239 -53259.7913 309.8174 -88621.5152 -53070.9419 308.5350 -12627.5555 -216.8128 455866.9047 2.6269 7.7275 SMD 2130800 -23.8352 -1.92279 -15.4544 0 0 -33.046 PRESSURE: 2130800 -12168.7 -283.496 -364.172 -283.496 -11445.6 -371.162 -352.308 -353.979 -13338 GPRESSURE: 2130800 185.949 -269.025 -202.49 -424.418 407.418 -406.423 -263.397 -316.499 -1193.76 PRESSAVG: 2130800 682.3 39.9106 31.3201 39.9106 528.101 -72.1681 38.4831 -57.2494 -1261.53 GPRESSAVG: 2130800 683.931 32.0928 23.5184 50.174 520.964 -61.8818 46.1627 -41.0838 -1265.86 ENERGY: 2130800 6350.3212 12312.8409 5107.2472 239.1472 -113266.9221 918.9186 1.0003 0.0000 35092.1539 -53245.2928 307.4556 -88337.4467 -53061.2492 308.5674 -12317.4118 -200.1310 456632.1908 -17.0445 -20.3205 SMD 2130900 -23.4833 -2.0407 -15.3405 0 0 -41.0274 PRESSURE: 2130900 -11858.9 33.8003 -128.11 33.8003 -11932.6 226.819 -124.388 240 -13442.5 GPRESSURE: 2130900 207.075 47.2569 -155.494 10.3941 99.3509 310.794 -93.0381 184.684 -1299.13 PRESSAVG: 2130900 648.764 -56.4315 -16.8795 -56.4315 503.427 55.7829 -9.70546 69.9838 -1061.14 GPRESSAVG: 2130900 634.65 -42.6552 -6.42525 -66.0615 512.477 50.948 -20.0937 64.1899 -1070.59 ENERGY: 2130900 6375.6567 12205.1982 5031.3807 214.7787 -113244.2318 1065.1908 0.6510 0.0000 35104.6214 -53246.7542 307.5649 -88351.3756 -53056.8048 307.9851 -12411.3174 -330.9019 456699.0664 30.3514 25.5126 SMD 2131000 -23.2002 -2.12805 -14.9652 0 0 -67.1696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2131000 -11410.1 -308.005 -393.509 -308.005 -11469.7 526.119 -392.302 541.916 -13020.8 GPRESSURE: 2131000 522.736 -346.296 -305.948 -138.671 478.172 267.223 -309.393 184.27 -939.131 PRESSAVG: 2131000 668.731 -108.12 -51.218 -108.12 503.424 93.4829 -47.243 110.666 -1226.25 GPRESSAVG: 2131000 682.347 -112.888 -56.708 -100.339 495.379 83.9746 -46.3081 103.99 -1221.97 TIMING: 2131000 CPU: 49586.8, 0.0231228/step Wall: 49586.8, 0.0231228/step, 24.8506 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2131000 6299.6060 12155.9766 5130.7655 236.8378 -113533.2476 1240.7282 1.0204 0.0000 35232.8379 -53235.4751 308.6882 -88468.3130 -53045.1578 308.1008 -11966.8552 20.5922 456349.5290 -18.0318 -14.7477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2131000 WRITING COORDINATES TO DCD FILE AT STEP 2131000 WRITING COORDINATES TO RESTART FILE AT STEP 2131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2131000 FINISHED WRITING RESTART VELOCITIES SMD 2131100 -22.9888 -2.92108 -14.8417 0 0 -75.8223 PRESSURE: 2131100 -11383.6 235.882 -372.134 235.882 -11526.2 183.503 -370.304 194.886 -13149.2 GPRESSURE: 2131100 673.988 2.92727 -234.87 28.1943 540.44 146.66 -401.708 160.222 -980.678 PRESSAVG: 2131100 677.164 -31.5835 -132.194 -31.5835 472.255 83.0814 -130.925 95.3761 -1194.97 GPRESSAVG: 2131100 669.436 -32.396 -124.658 -40.8566 476.442 91.7029 -124.519 85.5445 -1187.73 ENERGY: 2131100 6332.3549 12241.4901 5108.9174 233.9669 -113698.1390 1428.2005 1.5468 0.0000 35114.6786 -53236.9837 307.6530 -88351.6624 -53051.1901 308.8752 -12019.6874 77.9168 456570.2490 -15.1823 -13.9519 SMD 2131200 -23.0805 -3.63677 -15.1713 0 0 -52.9906 PRESSURE: 2131200 -12359 30.556 -19.0146 30.556 -11848.5 -112.042 -9.39183 -102.092 -13567.6 GPRESSURE: 2131200 371.011 186.174 73.9691 107.216 405.266 23.3921 -98.24 34.499 -1148.99 PRESSAVG: 2131200 618.246 -24.3311 -68.3556 -24.3311 504.044 123.288 -65.0063 134.726 -1187.72 GPRESSAVG: 2131200 621.995 -22.056 -75.0181 -15.6618 502.171 120.006 -70.003 141.497 -1182.28 ENERGY: 2131200 6444.2877 12159.0016 5101.3585 246.0516 -113836.0843 1355.2312 2.9839 0.0000 35324.6027 -53202.5672 309.4922 -88527.1699 -53023.3787 309.2027 -12591.7107 -124.2365 455422.9158 -21.8113 -19.3720 SMD 2131300 -23.5905 -3.21576 -15.1388 0 0 -55.3176 PRESSURE: 2131300 -11628.3 197.167 117.754 197.167 -11453.4 294.108 122.257 307.97 -13310 GPRESSURE: 2131300 639.677 409.544 -51.7595 250.347 850.535 307.022 192.549 173.674 -973.18 PRESSAVG: 2131300 609.647 -0.899834 -66.0683 -0.899834 552.653 24.8586 -59.5563 40.2655 -1233.26 GPRESSAVG: 2131300 610.396 -3.71828 -64.9659 -7.04266 557.367 20.7486 -64.6978 41.1067 -1240.96 ENERGY: 2131300 6338.4229 12289.2279 5143.5401 242.6785 -113571.4335 1259.2941 4.5207 0.0000 35070.9311 -53222.8183 307.2697 -88293.7494 -53038.3812 308.4087 -12130.5762 172.3439 455208.8032 -23.6532 -24.3992 SMD 2131400 -23.2562 -3.1879 -15.1868 0 0 -52.0518 PRESSURE: 2131400 -11432.7 -162.894 17.6184 -162.894 -12122.5 120.699 19.4435 128.703 -13786.1 GPRESSURE: 2131400 668.715 140.643 93.1597 0.699641 236.717 95.4435 59.621 90.664 -1526.5 PRESSAVG: 2131400 566.788 -33.5853 -68.9631 -33.5853 703.08 86.4169 -63.3114 94.6904 -1160.04 GPRESSAVG: 2131400 564.582 -35.2467 -70.9303 -31.7118 701.309 91.347 -59.2782 79.7307 -1166.53 ENERGY: 2131400 6277.8945 12259.0727 5081.8206 259.2644 -113364.7293 946.6493 3.0226 0.0000 35257.7997 -53279.2056 308.9069 -88537.0054 -53094.5964 308.3237 -12447.0911 -207.0214 455581.4642 36.6109 33.1199 SMD 2131500 -23.0633 -3.08194 -14.729 0 0 -83.9327 PRESSURE: 2131500 -11420.9 -149.211 -91.6923 -149.211 -10969.7 -40.9373 -87.7084 -31.4234 -13426.9 GPRESSURE: 2131500 1070.56 6.82034 4.09584 -206.098 1139.09 70.3573 33.7062 28.1771 -988.102 PRESSAVG: 2131500 642.036 -29.1593 16.1454 -29.1593 601.072 51.5574 20.3098 59.6733 -1373.16 GPRESSAVG: 2131500 645.944 -30.3864 10.6937 -37.2039 592.086 61.894 21.722 79.112 -1365.62 ENERGY: 2131500 6286.0514 12223.3120 5058.4969 251.4326 -113824.7783 1436.7896 2.7002 0.0000 35168.4161 -53397.5795 308.1238 -88565.9956 -53213.4980 308.1481 -11939.1549 407.1825 455106.3057 -43.3523 -42.5291 SMD 2131600 -23.2551 -3.16878 -14.658 0 0 -88.9331 PRESSURE: 2131600 -11655.5 -68.3334 -116.911 -68.3334 -10765 -169.596 -103.754 -156.482 -13615.8 GPRESSURE: 2131600 746.27 -92.1833 -21.9812 90.0479 1007.11 -194.429 59.2427 -71.5632 -1159.94 PRESSAVG: 2131600 609.58 43.3478 -47.5642 43.3478 615.611 53.7904 -38.4521 64.412 -1222.02 GPRESSAVG: 2131600 617.544 46.824 -41.55 47.6459 624.254 48.8629 -26.7943 58.7172 -1228.02 ENERGY: 2131600 6380.9572 12171.5540 5092.5028 259.9116 -113707.2123 1334.3447 1.9195 0.0000 35067.3774 -53398.6451 307.2386 -88466.0226 -53216.7045 308.0720 -12012.1222 197.8128 454514.0495 1.0563 4.5919 SMD 2131700 -23.5357 -3.48192 -14.5542 0 0 -96.2151 PRESSURE: 2131700 -12180.1 123.168 -508.034 123.168 -11386.6 -344.573 -495.987 -328.845 -13368.4 GPRESSURE: 2131700 418.77 209.528 -370.038 34.7656 674.527 -483.018 -422.638 -220.168 -996.152 PRESSAVG: 2131700 697.533 38.68 -7.55258 38.68 650.099 24.0885 4.58107 39.2871 -1346.73 GPRESSAVG: 2131700 685.207 37.339 -8.61688 44.4463 651.81 22.6243 -3.31354 43.9732 -1341.07 ENERGY: 2131700 6352.6065 12276.4702 5089.1328 235.2601 -113491.1366 1245.4837 2.0505 0.0000 34944.1584 -53345.9743 306.1590 -88290.1327 -53155.2083 307.5022 -12311.6987 32.3817 455514.2388 0.3018 -1.3524 SMD 2131800 -23.7775 -3.69235 -14.6347 0 0 -90.6896 PRESSURE: 2131800 -11185.3 -48.8226 -276.638 -48.8226 -10976.8 -31.5638 -253.635 -20.0743 -13361 GPRESSURE: 2131800 1073.73 -185.244 -80.6337 128.805 1124.66 -174.472 -41.7648 -136.192 -1026.93 PRESSAVG: 2131800 592.235 -42.4431 -11.8892 -42.4431 651.405 11.9435 8.97857 21.9214 -1246.35 GPRESSAVG: 2131800 594.361 -38.3763 -14.8034 -48.5579 645.958 13.1704 -0.363188 11.6147 -1245.48 ENERGY: 2131800 6221.8195 12357.7124 5085.3331 229.4472 -113486.7772 1256.2780 1.7789 0.0000 35028.7877 -53305.6204 306.9005 -88334.4081 -53123.4542 307.2722 -11841.0672 390.4866 455388.9355 -0.9025 -1.7193 SMD 2131900 -24.2229 -3.52768 -14.3627 0 0 -109.657 PRESSURE: 2131900 -11915.1 212.449 -147.445 212.449 -12210.3 -3.58482 -124.481 10.9328 -14383.3 GPRESSURE: 2131900 405.83 195.318 -78.3057 259.412 97.9099 -167.305 -62.3177 -60.471 -1527.36 PRESSAVG: 2131900 714.342 40.9659 31.3872 40.9659 435.374 51.2297 53.7308 64.6594 -1159.16 GPRESSAVG: 2131900 716.065 46.7819 35.4208 42.8619 434.129 47.3685 59.8809 69.196 -1164.43 ENERGY: 2131900 6412.2022 12144.0524 5100.2550 249.2444 -113471.8604 1115.2043 2.1921 0.0000 35117.1337 -53331.5763 307.6745 -88448.7101 -53145.5978 307.6918 -12836.2071 -341.2066 454298.7696 -3.1482 -4.7452 SMD 2132000 -24.368 -3.24711 -14.2298 0 0 -118.963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2132000 -11909.8 162.1 128.1 162.1 -11717.2 -59.3206 150.966 -47.02 -13946.3 GPRESSURE: 2132000 394.67 35.0637 -54.4274 174.649 456.463 -210.118 27.4599 -49.1209 -1280.89 PRESSAVG: 2132000 674.56 20.2909 21.0737 20.2909 546.141 72.1186 42.1995 82.9595 -1105.08 GPRESSAVG: 2132000 669.133 9.51105 16.6277 16.1211 559.266 72.6316 40.4518 88.5129 -1106.13 TIMING: 2132000 CPU: 49609.9, 0.0231006/step Wall: 49609.9, 0.0231006/step, 24.8203 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2132000 6356.4918 12191.4957 5107.2420 255.1479 -113575.0834 1212.3053 2.6645 0.0000 35125.1841 -53324.5520 307.7450 -88449.7362 -53145.6633 309.0889 -12524.4582 -143.2517 454544.5755 38.5393 40.7552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2132000 WRITING COORDINATES TO DCD FILE AT STEP 2132000 WRITING COORDINATES TO RESTART FILE AT STEP 2132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2132000 FINISHED WRITING RESTART VELOCITIES SMD 2132100 -24.0105 -3.47337 -14.8764 0 0 -74.1062 PRESSURE: 2132100 -11226.1 170.275 25.1121 170.275 -10630.3 314.232 35.6123 331.773 -12966.2 GPRESSURE: 2132100 761.134 137.242 109.627 76.6383 1035.27 193.744 -48.525 269.952 -1094.58 PRESSAVG: 2132100 572.308 68.1559 57.3188 68.1559 612.142 -42.6464 72.1275 -29.2712 -1244.59 GPRESSAVG: 2132100 580.886 73.8364 58.1123 69.073 596.924 -33.7424 70.111 -35.5802 -1254.34 ENERGY: 2132100 6325.6442 12107.0250 5042.6946 249.0855 -113391.7096 1215.5570 1.7099 0.0000 35147.8941 -53302.0993 307.9440 -88449.9934 -53116.1787 307.8295 -11607.5279 233.9404 455962.3163 -20.0480 -25.5111 SMD 2132200 -23.9621 -3.56469 -15.0653 0 0 -61.0522 PRESSURE: 2132200 -11945.2 115.978 133.101 115.978 -11396.9 85.9098 141.228 102.441 -13793.9 GPRESSURE: 2132200 320.131 110.441 221.142 258.41 394.704 247.061 -26.3149 90.9869 -1713.92 PRESSAVG: 2132200 620.155 74.2877 129.221 74.2877 660.035 48.7103 136.386 69.0618 -1288.49 GPRESSAVG: 2132200 615.255 77.0363 131.01 78.2731 666.243 47.756 137.436 82.0939 -1277.52 ENERGY: 2132200 6377.7914 12273.7576 5065.2102 256.6220 -113556.0036 1151.1056 1.7318 0.0000 35109.4968 -53320.2882 307.6076 -88429.7849 -53127.2489 307.8654 -12378.6464 -333.0292 456089.9203 -2.7652 1.3258 LDB: ============= START OF LOAD BALANCING ============== 49658.9 LDB: ============== END OF LOAD BALANCING =============== 49658.9 SMD 2132300 -23.2827 -3.77117 -15.3376 0 0 -42.203 PRESSURE: 2132300 -11614.3 -80.1611 -404.731 -80.1611 -11204 215.569 -397.692 237.731 -13085.4 GPRESSURE: 2132300 762.219 -24.2639 -212.233 9.13911 602.303 57.2656 -52.6958 187.833 -882.035 PRESSAVG: 2132300 699.394 138.349 27.0378 138.349 565.639 28.9164 35.0137 48.8473 -1200.14 GPRESSAVG: 2132300 698.97 134.637 28.2755 128.64 564.198 20.8833 37.7328 39.1666 -1196.52 ENERGY: 2132300 6243.1850 12204.3348 5106.9503 242.0313 -113405.1462 1168.4747 1.3932 0.0000 35180.6694 -53258.1074 308.2311 -88438.7768 -53062.5329 307.6909 -11967.9045 160.8292 455925.5935 21.6325 22.2154 LDB: ============= START OF LOAD BALANCING ============== 49661.3 LDB: TIME 49661.3 LOAD: AVG 1.54354 MAX 1.59352 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2606 LDB: TIME 49661.3 LOAD: AVG 1.54354 MAX 1.59352 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2606 LDB: ============== END OF LOAD BALANCING =============== 49661.3 SMD 2132400 -23.5009 -3.45161 -15.337 0 0 -42.3117 PRESSURE: 2132400 -11246.5 -27.3668 -249.829 -27.3668 -12007.5 -205.417 -249.36 -187.161 -12984.6 GPRESSURE: 2132400 925.018 66.5596 -145.523 -101.558 29.1464 -150.088 136.199 -117.829 -887.82 PRESSAVG: 2132400 650.208 118.567 74.7253 118.567 489.833 43.6284 78.7782 65.4839 -1063.66 GPRESSAVG: 2132400 648.326 116.87 73.8288 128.229 492.659 51.6535 76.0387 70.8108 -1065.93 ENERGY: 2132400 6351.3300 12260.2417 5060.2207 260.6699 -113431.3999 1285.0748 1.0792 0.0000 34997.9140 -53214.8695 306.6300 -88212.7835 -53035.3434 307.8034 -12079.5224 22.1146 455282.4366 25.4610 25.0181 SMD 2132500 -23.1622 -3.17286 -15.1936 0 0 -52.3466 PRESSURE: 2132500 -11886.6 96.2322 143.108 96.2322 -11919.8 -115.861 146.834 -98.0014 -13435.8 GPRESSURE: 2132500 478.075 180.889 186.511 139.77 166.061 -33.7138 251.849 -55.6438 -1076.82 PRESSAVG: 2132500 696.971 101.901 9.87786 101.901 409.956 100.19 8.33099 119.377 -1208.36 GPRESSAVG: 2132500 700.118 95.6844 3.95709 98.8546 416.347 97.013 14.7379 114.68 -1206.8 ENERGY: 2132500 6355.6630 12217.3715 5100.8895 239.8205 -113406.1717 1060.9505 2.1173 0.0000 35113.6838 -53315.6757 307.6443 -88429.3595 -53132.0218 308.7737 -12414.0829 -144.2277 456075.1083 -33.8107 -30.1107 SMD 2132600 -22.4331 -2.54828 -14.9759 0 0 -67.5437 PRESSURE: 2132600 -11511.3 10.5427 79.2127 10.5427 -12100.3 -255.139 82.378 -234.918 -13003.3 GPRESSURE: 2132600 990.491 -133.072 11.6911 -78.4873 236.749 -96.2154 -18.0394 -137.525 -1022.85 PRESSAVG: 2132600 721.761 0.44475 32.9266 0.44475 494.776 74.6221 36.388 94.4804 -1153.03 GPRESSAVG: 2132600 724.029 9.02001 43.1686 -5.57685 493.956 71.1778 21.3736 94.2695 -1155.03 ENERGY: 2132600 6308.4960 12245.8368 5049.4464 236.7100 -113342.7808 1270.8107 1.9376 0.0000 35023.9643 -53205.5790 306.8582 -88229.5432 -53018.2967 307.2069 -12204.9748 68.1302 455777.1904 21.1699 20.9852 SMD 2132700 -23.0372 -2.39217 -15.2702 0 0 -47.1652 PRESSURE: 2132700 -11770 228.815 22.0052 228.815 -11848.1 -275.145 23.2377 -255.349 -13529 GPRESSURE: 2132700 666.163 -120.792 -170.755 -138.916 604.453 -83.5795 91.2411 -65.8655 -1115.39 PRESSAVG: 2132700 630.188 -9.71309 -25.6824 -9.71309 471.383 67.814 -22.9642 90.2996 -1170.32 GPRESSAVG: 2132700 618.58 -23.7184 -31.6573 -0.817839 463.745 66.7194 -18.2388 87.9563 -1166.78 ENERGY: 2132700 6263.2623 12201.5273 5086.8107 257.8123 -113508.5378 1277.8211 1.2692 0.0000 35266.6704 -53153.3643 308.9846 -88420.0347 -52968.7860 308.7271 -12382.3881 51.7428 455437.3108 -22.9167 -28.1506 SMD 2132800 -23.2096 -2.27145 -15.4187 0 0 -36.9175 PRESSURE: 2132800 -11544 114.281 -109.556 114.281 -12104.7 252.282 -106.961 265.081 -13497.8 GPRESSURE: 2132800 733.808 124.253 -56.8917 97.7662 254.046 330.345 10.9352 143.612 -1287.71 PRESSAVG: 2132800 695.571 77.7593 -49.5955 77.7593 552.974 63.5788 -45.6108 81.2229 -1231.34 GPRESSAVG: 2132800 692.159 93.4623 -49.8581 72.3486 551.952 64.0721 -38.0056 80.9583 -1230.91 ENERGY: 2132800 6431.0633 12295.9633 5064.8479 232.1834 -113610.9462 1292.4209 1.2623 0.0000 35177.7331 -53115.4721 308.2054 -88293.2052 -52936.7954 309.2135 -12382.1648 -99.9506 455734.6463 5.7337 4.4001 SMD 2132900 -22.5634 -2.67918 -14.9191 0 0 -71.6927 PRESSURE: 2132900 -10826.6 190.151 -538.968 190.151 -11501.9 -214.74 -538.232 -210.181 -13174.1 GPRESSURE: 2132900 925.527 297.417 -269.499 334.697 611.745 -13.8182 -335.79 -69.2658 -1047.75 PRESSAVG: 2132900 816.275 112.138 21.3145 112.138 496.902 -58.0277 20.188 -50.5179 -1224.71 GPRESSAVG: 2132900 827.786 105.322 30.7636 125.117 496.51 -52.7303 14.3067 -51.0708 -1233.38 ENERGY: 2132900 6460.8198 12163.8004 5031.8251 234.2600 -113414.7679 1211.2156 0.7915 0.0000 35220.1641 -53091.8914 308.5772 -88312.0555 -52911.8876 309.5645 -11834.1940 163.1746 456778.6791 29.4900 30.3067 SMD 2133000 -22.0569 -2.86276 -15.1916 0 0 -52.8319 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2133000 -10995.6 88.0847 1.9083 88.0847 -11587.2 57.9863 -2.04216 61.7398 -13420.1 GPRESSURE: 2133000 880.783 84.351 -44.1445 258.034 669.724 -152.454 95.5229 -6.77329 -1130.89 PRESSAVG: 2133000 738.27 118.601 21.9001 118.601 365.249 -35.9146 21.5722 -30.5491 -1213.63 GPRESSAVG: 2133000 729.003 129.58 7.05115 112.235 370.89 -38.051 30.1331 -31.4228 -1206.34 TIMING: 2133000 CPU: 49633, 0.0231586/step Wall: 49633, 0.0231586/step, 24.8762 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2133000 6315.8628 12241.3847 5122.8588 249.7841 -113525.3363 1223.1260 0.6864 0.0000 35308.8362 -53062.7973 309.3541 -88371.6335 -52875.8425 309.2836 -12000.9897 139.8732 456112.6869 -36.7023 -35.4813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2133000 WRITING COORDINATES TO DCD FILE AT STEP 2133000 WRITING COORDINATES TO RESTART FILE AT STEP 2133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2133000 FINISHED WRITING RESTART VELOCITIES SMD 2133100 -22.1654 -3.02582 -15.2253 0 0 -50.5622 PRESSURE: 2133100 -11079.5 41.8086 -14.6862 41.8086 -11692.1 -167.719 -12.1561 -165.975 -13202.2 GPRESSURE: 2133100 683.487 -10.2848 -48.8231 217.17 432.411 -201.057 168.747 -118.394 -962.458 PRESSAVG: 2133100 752.49 79.7679 35.8009 79.7679 446.468 15.2432 36.1929 16.3352 -1164.83 GPRESSAVG: 2133100 752.413 65.1604 44.5566 86.4479 448.553 20.2498 26.7921 9.41685 -1162.48 ENERGY: 2133100 6312.3290 12202.1972 5076.9238 234.4527 -113155.2383 1002.5341 0.6238 0.0000 35175.6747 -53150.5032 308.1874 -88326.1778 -52961.6967 309.0309 -11991.2227 51.1470 455965.9062 11.3774 12.8282 SMD 2133200 -22.3578 -3.26695 -15.0091 0 0 -65.6487 PRESSURE: 2133200 -10996.9 -101.31 -187.179 -101.31 -11766 -125.424 -173.303 -120.639 -12846 GPRESSURE: 2133200 921.67 -179.382 -128.739 78.2212 420.792 -20.6126 -67.9723 -36.4009 -770.962 PRESSAVG: 2133200 623.369 65.8874 121.921 65.8874 390.365 -32.6023 128.697 -27.7978 -1020.92 GPRESSAVG: 2133200 635.229 76.3102 119.226 57.7494 378.465 -41.3922 136.597 -19.7247 -1023.9 ENERGY: 2133200 6252.5232 12301.1363 5038.4918 249.5779 -113373.3195 1159.7355 1.0342 0.0000 35240.4662 -53130.3545 308.7550 -88370.8206 -52941.1331 309.2221 -11869.6207 190.5002 455576.1179 -2.3954 -3.4010 SMD 2133300 -22.3073 -3.50045 -14.4861 0 0 -102.058 PRESSURE: 2133300 -11320.9 222.103 117.702 222.103 -11782.4 -254.531 123.445 -246.852 -13615.9 GPRESSURE: 2133300 787.958 139.905 59.5767 125.582 404.733 -209.685 266.245 -32.7097 -1205.39 PRESSAVG: 2133300 757.948 157.013 141.469 157.013 372.203 4.3948 151.919 11.8431 -1191.46 GPRESSAVG: 2133300 756.26 159.168 144.202 146.092 373.788 6.62189 154.263 11.3822 -1186.36 ENERGY: 2133300 6393.4105 12248.9049 5078.0768 236.9834 -113533.9459 1242.0170 1.3308 0.0000 35200.9424 -53132.2800 308.4088 -88333.2224 -52946.9313 309.2442 -12239.7423 -4.2326 455947.7237 -20.4365 -18.7703 SMD 2133400 -22.5765 -3.59144 -14.3959 0 0 -108.392 PRESSURE: 2133400 -12180.6 -64.9663 155.727 -64.9663 -11964.1 258.129 150.517 270.834 -13025.5 GPRESSURE: 2133400 358.076 74.2293 47.232 84.7765 271.163 237.721 60.8339 104.952 -915.965 PRESSAVG: 2133400 677.9 139.292 -36.8475 139.292 348.763 208.857 -36.5942 218.069 -1075.75 GPRESSAVG: 2133400 673.905 132.204 -33.428 148.481 355.88 211.609 -43.3023 214.01 -1076.58 ENERGY: 2133400 6452.3755 12237.2715 5030.7840 239.5122 -113401.1000 1069.9251 1.4229 0.0000 35183.3717 -53186.4372 308.2548 -88369.8089 -53006.8148 308.3237 -12390.0840 -95.5754 456023.8327 -16.3631 -15.5990 SMD 2133500 -23.0789 -3.49091 -14.299 0 0 -115.196 PRESSURE: 2133500 -11400 67.5712 87.1926 67.5712 -11564.2 146.275 82.2755 157.933 -13298.4 GPRESSURE: 2133500 805.365 68.8441 232.473 53.2401 349.233 63.6856 117.807 -0.807162 -1201.15 PRESSAVG: 2133500 787.475 111.603 13.1867 111.603 454.109 35.8177 7.85954 47.912 -1144.28 GPRESSAVG: 2133500 782.701 108.621 7.87191 107.911 455.773 28.6817 7.27932 59.2176 -1150.61 ENERGY: 2133500 6257.7046 12245.9459 5051.0735 244.4442 -113429.9352 1337.8967 1.7836 0.0000 35029.0961 -53261.9906 306.9032 -88291.0868 -53071.2462 307.9955 -12087.5540 -15.5192 456076.3242 32.4336 29.2863 SMD 2133600 -23.8799 -3.67086 -14.7078 0 0 -86.8607 PRESSURE: 2133600 -11509.1 321.685 32.2956 321.685 -11580.2 266.226 35.713 271.081 -13665.9 GPRESSURE: 2133600 685.819 269.268 193.596 205.322 663.823 214.733 146.049 264.967 -1386.93 PRESSAVG: 2133600 682.226 42.9702 39.8026 42.9702 364.793 7.70545 38.9371 14.1395 -1115.15 GPRESSAVG: 2133600 691.602 39.6366 51.0784 46.6615 370.182 17.6253 41.0853 9.01569 -1110.82 ENERGY: 2133600 6284.2998 12291.2208 5085.2509 236.8825 -113276.8074 1017.8610 1.2973 0.0000 35144.7891 -53215.2060 307.9168 -88359.9951 -53028.0527 307.6306 -12251.7295 -12.4297 456043.8854 -22.7116 -16.3459 SMD 2133700 -24.5114 -3.72347 -15.3314 0 0 -43.6021 PRESSURE: 2133700 -11442.8 16.9549 -140.322 16.9549 -12387.9 134.938 -136.715 141.404 -13844.5 GPRESSURE: 2133700 793.481 126.344 -65.6991 176.736 283.409 96.8133 15.982 69.0655 -1559.31 PRESSAVG: 2133700 819.741 38.1716 72.5576 38.1716 481.398 144.752 75.4695 147.552 -1250.72 GPRESSAVG: 2133700 816.898 47.5945 65.8842 44.0771 474.425 144.194 75.8271 146.595 -1250.22 ENERGY: 2133700 6379.5897 12273.8206 5054.6561 242.4118 -113301.3987 1195.2138 0.9626 0.0000 34982.6412 -53172.1030 306.4961 -88154.7442 -52994.1307 308.1817 -12558.3899 -160.8062 456187.3913 16.8075 13.7021 SMD 2133800 -24.8357 -3.79319 -16.1306 0 -0 11.8549 PRESSURE: 2133800 -11372.4 -11.5827 372.846 -11.5827 -12285.4 -136.693 380.406 -145.599 -13355.7 GPRESSURE: 2133800 1029.22 55.2972 354.386 39.6084 291.76 21.3772 165.776 -35.3224 -1209.75 PRESSAVG: 2133800 789.729 71.824 192.736 71.824 309.297 9.21072 192.17 12.7505 -1132.7 GPRESSAVG: 2133800 783.291 73.7696 191.362 78.9053 319.785 11.1855 194.241 10.7792 -1136.02 ENERGY: 2133800 6305.7155 12246.8055 5082.1003 252.6616 -113672.1807 1319.6672 0.2966 0.0000 35283.2062 -53181.7278 309.1295 -88464.9341 -52990.5526 309.2237 -12337.8402 37.0767 455226.8215 -11.2259 -10.9804 SMD 2133900 -24.4775 -3.77661 -16.2786 0 -0 22.0681 PRESSURE: 2133900 -11382.1 310.988 -16.8807 310.988 -11576.4 -486.19 -16.3616 -484.583 -13805 GPRESSURE: 2133900 766.847 184.939 -118.071 254.996 676.82 -339.678 -62.9921 4.19317 -1423.13 PRESSAVG: 2133900 770.227 104.149 73.2262 104.149 423.086 24.1581 75.7599 19.8849 -1149 GPRESSAVG: 2133900 769.478 104.988 75.8176 85.2546 418.55 15.5234 77.3896 30.8709 -1149.4 ENERGY: 2133900 6326.6839 12274.5785 5010.5941 250.0577 -113308.0191 1190.6534 0.2056 0.0000 35031.3503 -53223.8956 306.9229 -88255.2459 -53045.9097 308.1157 -12254.4675 6.8463 455910.2253 14.7722 12.8748 SMD 2134000 -24.125 -3.75154 -16.1324 0 -0 11.8393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2134000 -11289.6 -140.289 20.9505 -140.289 -12231.9 4.08959 16.5721 9.77301 -13261.5 GPRESSURE: 2134000 997.491 138.602 29.5115 167.355 478.175 -75.3478 -156.191 282.756 -1346.22 PRESSAVG: 2134000 787.391 39.5188 22.7041 39.5188 384.101 -4.40844 21.543 -3.2806 -1249.96 GPRESSAVG: 2134000 791.113 43.0801 20.5526 51.8268 374.751 0.7054 15.5132 -14.1783 -1242.57 TIMING: 2134000 CPU: 49656.3, 0.0232516/step Wall: 49656.3, 0.0232516/step, 24.9696 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2134000 6297.8840 12253.6363 5072.6883 252.3406 -113796.6332 1440.2761 0.4385 0.0000 35175.5045 -53303.8648 308.1859 -88479.3694 -53119.5799 308.3335 -12260.9890 43.1473 455127.9092 -26.1547 -25.5694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2134000 WRITING COORDINATES TO DCD FILE AT STEP 2134000 WRITING COORDINATES TO RESTART FILE AT STEP 2134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2134000 FINISHED WRITING RESTART VELOCITIES SMD 2134100 -23.8651 -3.74136 -15.8182 0 0 -10.0619 PRESSURE: 2134100 -11316.3 -5.35752 360.428 -5.35752 -12632.7 -9.22666 340.806 -1.97174 -13364.8 GPRESSURE: 2134100 753.814 109.372 431.527 14.2442 -51.6901 -24.4496 402.051 -12.6798 -1343.84 PRESSAVG: 2134100 848.335 71.4424 30.0919 71.4424 238.013 58.7117 19.3584 68.9998 -1091.72 GPRESSAVG: 2134100 849.08 67.7711 32.0902 69.8687 244.035 52.3181 24.2382 74.3224 -1102.24 ENERGY: 2134100 6266.2216 12352.3157 5076.8002 248.6486 -113404.8208 1024.9055 1.7432 0.0000 35085.9231 -53348.2629 307.4010 -88434.1859 -53164.8738 308.7419 -12437.9318 -213.9062 456189.0626 -1.7906 -3.0415 SMD 2134200 -23.5454 -3.33014 -15.3721 0 0 -41.1234 PRESSURE: 2134200 -11400.5 401.014 -186.718 401.014 -11723.3 24.151 -225.28 37.1973 -13016.2 GPRESSURE: 2134200 767.439 122.323 -43.4817 137.996 680.075 -76.3338 -121.238 59.2818 -866.473 PRESSAVG: 2134200 792.608 114.044 -41.5946 114.044 357.299 158.939 -67.9022 167.665 -1103.76 GPRESSAVG: 2134200 789.188 107.666 -41.6034 106.891 356.847 172.252 -61.5521 161.496 -1103.34 ENERGY: 2134200 6427.9668 12339.8080 5062.7472 236.5861 -113584.5046 1296.1904 3.5318 0.0000 34927.0323 -53290.6421 306.0089 -88217.6744 -53108.3193 307.8187 -12046.6768 193.6803 454428.8359 15.3840 14.2327 SMD 2134300 -23.0454 -2.71279 -15.105 0 0 -59.7538 PRESSURE: 2134300 -11417.1 323.953 0.876621 323.953 -11947.1 173.591 -23.2769 177.556 -13500 GPRESSURE: 2134300 586.387 137.784 154.446 185.084 -38.5279 0.709202 174.739 67.5346 -1346.25 PRESSAVG: 2134300 701.919 76.4064 -1.22656 76.4064 374.686 114.562 -32.442 122.987 -1115.75 GPRESSAVG: 2134300 709.66 71.1127 -4.37263 87.4556 368.776 113.709 -38.5851 121.644 -1118.14 ENERGY: 2134300 6381.2409 12185.3172 5157.1355 235.1932 -113196.3926 847.9520 1.5618 0.0000 35034.0372 -53353.9549 306.9464 -88387.9921 -53168.0310 307.0649 -12288.1044 -266.1312 455986.6486 -13.0494 -13.2346 SMD 2134400 -22.6327 -2.41868 -14.9408 0 0 -71.2286 PRESSURE: 2134400 -11472 120.925 -127.344 120.925 -11074.1 -151.953 -146.485 -146.962 -12914.3 GPRESSURE: 2134400 954.865 251.447 114.879 169.653 790.861 -182.484 -9.39146 -94.0187 -828.656 PRESSAVG: 2134400 765.319 114.684 -55.2501 114.684 407.56 -6.13018 -75.1053 -2.28037 -1193.87 GPRESSAVG: 2134400 765.01 126.966 -49.1993 109.491 412.63 -4.58845 -65.025 4.90721 -1191.64 ENERGY: 2134400 6181.0641 12260.6483 5110.2228 251.8880 -113745.5345 1371.3262 1.0798 0.0000 35228.5412 -53340.7640 308.6506 -88569.3052 -53157.5448 308.3061 -11820.1188 305.6898 454896.8089 -6.9968 -4.6681 SMD 2134500 -22.8298 -2.25754 -15.1922 0 0 -53.8336 PRESSURE: 2134500 -11337 164.305 -118.419 164.305 -11373.8 -408.452 -129.235 -394.181 -13144.3 GPRESSURE: 2134500 1094.14 -46.1409 21.5453 42.9558 618.607 -99.338 154.078 -23.8613 -975.713 PRESSAVG: 2134500 666.127 139.525 -5.94285 139.525 483.042 25.4394 -20.8989 33.2745 -1117.62 GPRESSAVG: 2134500 673.118 136.124 -5.76953 137.296 488.079 15.6942 -35.6551 39.3309 -1117.22 ENERGY: 2134500 6263.4640 12254.2740 5079.4194 250.8309 -113806.4142 1380.9171 1.1177 0.0000 35230.7282 -53345.6629 308.6697 -88576.3911 -53159.0584 308.2690 -11951.7043 245.6777 455558.3050 10.5167 14.6603 SMD 2134600 -22.8231 -2.46 -15.5123 0 0 -31.6639 PRESSURE: 2134600 -11965.5 -86.4746 35.183 -86.4746 -11412.2 87.713 25.8713 92.5478 -13112.3 GPRESSURE: 2134600 746.103 -145.236 -20.1161 -275.75 807.667 53.82 -30.6529 22.2676 -964.906 PRESSAVG: 2134600 677.043 68.2724 -50.5138 68.2724 484.68 -46.3723 -60.6895 -34.3921 -1205.02 GPRESSAVG: 2134600 673.822 71.2567 -57.7068 68.8308 487.086 -49.6676 -60.6766 -39.4425 -1208.31 ENERGY: 2134600 6350.8597 12165.4906 5019.3558 254.1402 -113760.0865 1302.0915 1.6805 0.0000 35246.0578 -53420.4105 308.8040 -88666.4683 -53230.4896 308.1955 -12163.3150 196.2879 454982.6694 -14.4316 -15.8012 SMD 2134700 -22.7741 -2.53243 -15.4415 0 0 -36.6519 PRESSURE: 2134700 -12282.2 487.285 -121.523 487.285 -11613.3 -74.9891 -134.332 -68.908 -13394.3 GPRESSURE: 2134700 461.796 378.001 -8.82176 216.405 454.776 -64.3356 -165.264 -25.5298 -1225.45 PRESSAVG: 2134700 613.726 45.7517 -54.1395 45.7517 378.314 144.085 -65.0352 148.277 -1049.87 GPRESSAVG: 2134700 610.128 50.7351 -55.8187 43.717 380.013 146.648 -52.351 149.711 -1043.28 ENERGY: 2134700 6344.3052 12291.3360 5142.3470 260.2708 -113704.6276 1082.0816 1.5999 0.0000 35225.7488 -53356.9382 308.6261 -88582.6870 -53171.4621 308.8289 -12429.9615 -102.9596 456211.4386 -19.2757 -17.7121 SMD 2134800 -23.051 -2.48983 -15.1296 0 0 -58.3885 PRESSURE: 2134800 -11925.7 413.758 23.9489 413.758 -11925.2 389.253 5.61048 399.237 -13776.8 GPRESSURE: 2134800 763.748 362.427 -38.4736 278.826 423.917 149.888 4.25939 282.805 -1527.47 PRESSAVG: 2134800 665.047 152.802 -53.4565 152.802 406.109 68.7638 -69.2923 77.8581 -1068.49 GPRESSAVG: 2134800 663.223 142.634 -50.7462 153.93 396.224 75.6187 -79.4714 70.2715 -1070.56 ENERGY: 2134800 6315.0734 12252.4340 5113.1062 269.4977 -113745.5491 1256.4824 1.7369 0.0000 35039.0181 -53498.2005 306.9901 -88537.2186 -53314.1704 308.8827 -12542.5667 -113.2669 455319.2936 0.8898 -3.7043 SMD 2134900 -23.127 -2.7468 -15.1273 0 0 -58.6181 PRESSURE: 2134900 -12082.2 40.9935 126.753 40.9935 -11765 310.461 124.926 320.254 -13323 GPRESSURE: 2134900 377.324 -4.17982 93.3436 39.0667 799.641 96.9938 96.9462 -148.187 -1095.13 PRESSAVG: 2134900 614.884 47.7677 16.1533 47.7677 496.042 79.1083 4.34824 88.0322 -1207.68 GPRESSAVG: 2134900 610.186 54.6694 19.1264 47.1218 502.657 81.8763 8.72566 83.2778 -1215.01 ENERGY: 2134900 6352.7870 12147.9067 5099.5035 250.4131 -113818.7828 1286.5056 0.6439 0.0000 35246.7999 -53434.2230 308.8105 -88681.0229 -53251.0016 308.1794 -12390.0507 27.2798 454680.2803 -32.2505 -34.0557 SMD 2135000 -23.0626 -2.53655 -15.6271 0 0 -23.9648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2135000 -11794.4 81.5691 -158.257 81.5691 -11709.6 514.426 -163.372 519.222 -13155 GPRESSURE: 2135000 434.889 -192.813 -50.9523 56.0956 444.402 201.82 -178.902 201.886 -996.637 PRESSAVG: 2135000 639.436 111.216 -131.954 111.216 517.819 105.067 -138.04 112.357 -1143.03 GPRESSAVG: 2135000 638.765 101.494 -122.754 116.969 512.089 97.693 -143.437 121.14 -1134.51 TIMING: 2135000 CPU: 49679.5, 0.0232055/step Wall: 49679.5, 0.0232055/step, 24.9137 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2135000 6353.7054 12217.2594 5064.7576 238.1174 -113582.5247 1115.4993 0.4890 0.0000 35070.4884 -53522.2082 307.2658 -88592.6967 -53340.3671 307.8663 -12219.6669 -39.1153 455155.0138 4.7416 5.4475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2135000 WRITING COORDINATES TO DCD FILE AT STEP 2135000 WRITING COORDINATES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART VELOCITIES SMD 2135100 -22.7254 -2.02286 -16.0903 0 -0 8.15097 PRESSURE: 2135100 -11489.7 374.994 28.1853 374.994 -11984.9 682.533 19.6732 677.835 -12315.2 GPRESSURE: 2135100 813.209 166.461 -88.4104 293.565 359.749 390.117 88.7209 353.49 -497.45 PRESSAVG: 2135100 595.044 161.225 11.1904 161.225 366.812 -33.7593 5.51212 -38.1569 -978.903 GPRESSAVG: 2135100 600.473 160.752 -6.33358 157.246 370.773 -30.5701 15.2072 -41.1202 -988.221 ENERGY: 2135100 6287.1407 12373.0729 5077.3857 259.3314 -113955.7467 1440.1487 0.2594 0.0000 34990.8020 -53527.6060 306.5676 -88518.4080 -53339.9953 307.4136 -11929.9544 225.1696 454243.0657 -5.6823 -5.6585 SMD 2135200 -23.1024 -2.16763 -16.3321 0 -0 24.883 PRESSURE: 2135200 -11501.4 108.147 138.026 108.147 -11936.2 141.612 149.053 134.714 -13385.7 GPRESSURE: 2135200 897.972 35.2965 43.5088 118.389 149.59 58.982 80.4876 -162.695 -1116.08 PRESSAVG: 2135200 501.372 137.347 -129.751 137.347 570.476 92.9613 -127.335 88.5811 -1029.69 GPRESSAVG: 2135200 501.06 147.779 -128.68 133.817 565.887 96.9137 -133.675 83.1923 -1020.62 ENERGY: 2135200 6392.7179 12259.3338 5083.0759 237.0653 -113752.8997 1209.3939 0.5371 0.0000 35171.0560 -53399.7198 308.1469 -88570.7757 -53218.8514 308.4300 -12274.4160 -22.8384 455406.2367 14.0522 15.4422 SMD 2135300 -23.1789 -2.15756 -16.3711 0 -0 27.5235 PRESSURE: 2135300 -11636.5 64.8483 -186.672 64.8483 -11204.3 316.753 -181.457 309.835 -12543.7 GPRESSURE: 2135300 744.073 283.809 -159.479 166.156 585.473 154.626 10.9927 100.511 -682.141 PRESSAVG: 2135300 570.056 49.314 0.0468852 49.314 423.566 205.373 9.06703 197.318 -947.138 GPRESSAVG: 2135300 576.87 51.5113 15.8143 63.0966 414.717 198.654 -2.01994 204.007 -951.049 ENERGY: 2135300 6302.4682 12243.4775 5085.2588 257.6877 -113789.6805 1341.0037 0.2948 0.0000 35095.0404 -53464.4492 307.4809 -88559.4896 -53279.2691 308.3077 -11794.8204 215.8017 455635.6831 15.4947 13.5126 SMD 2135400 -23.4595 -2.11197 -16.4836 0 -0 35.2709 PRESSURE: 2135400 -11448 -69.6525 -144.213 -69.6525 -11909.7 295.666 -153.512 290.096 -12777.6 GPRESSURE: 2135400 482.441 -188.638 -65.4515 -152.439 277.319 261.342 -14.5242 241.17 -963.242 PRESSAVG: 2135400 649.606 18.4709 -60.0934 18.4709 353.221 167.907 -65.8452 165.504 -1113.91 GPRESSAVG: 2135400 641.025 11.639 -70.7495 14.4505 363.537 174.542 -49.1896 168.657 -1112.11 ENERGY: 2135400 6270.0354 12104.9449 5118.1556 236.6585 -113908.2869 1429.3769 0.8142 0.0000 35286.8751 -53461.4263 309.1617 -88748.3014 -53270.9019 307.7708 -12045.0844 -67.8276 455661.6114 -37.0281 -35.8486 SMD 2135500 -23.396 -1.96396 -16.2733 0 -0 20.5892 PRESSURE: 2135500 -11706.9 75.3214 -96.6273 75.3214 -12295.3 236.31 -101.456 236.718 -13261 GPRESSURE: 2135500 490.812 201 -290.37 83.3075 66.7732 304.617 -20.1661 59.6841 -1087.61 PRESSAVG: 2135500 729.63 2.08383 53.324 2.08383 371.016 96.4535 48.2244 92.8702 -975.842 GPRESSAVG: 2135500 736.842 9.185 51.6477 -2.15411 379.109 92.981 30.6061 88.6359 -973.952 ENERGY: 2135500 6390.9724 12226.7000 5028.9833 253.3466 -113567.8437 1049.0534 0.4989 0.0000 35120.5399 -53497.7491 307.7043 -88618.2890 -53308.7305 307.9366 -12421.0733 -176.6734 456751.4170 41.6013 47.3330 SMD 2135600 -23.1279 -2.49374 -15.5297 0 0 -31.1461 PRESSURE: 2135600 -11586.4 -218.107 118.568 -218.107 -12506.1 35.2129 111.993 39.0979 -13308.6 GPRESSURE: 2135600 692.433 -106.731 250.872 -228.431 18.4004 110.625 351.973 184.512 -974.216 PRESSAVG: 2135600 728.304 88.4134 -58.0305 88.4134 379.47 176.516 -64.9292 180.035 -1067.19 GPRESSAVG: 2135600 723.571 76.0728 -53.3678 95.0928 373.998 163.436 -45.9916 184.912 -1066.78 ENERGY: 2135600 6508.7899 12223.3082 5023.5916 258.8930 -113581.3246 1145.0907 0.5484 0.0000 34943.7608 -53477.3420 306.1555 -88421.1028 -53292.8169 307.6059 -12467.0512 -87.7942 456612.0010 13.5269 10.2635 SMD 2135700 -23.5517 -3.023 -15.3431 0 0 -44.1787 PRESSURE: 2135700 -11592.9 56.88 -227.316 56.88 -12115.5 -56.6733 -231.298 -54.5671 -13304.4 GPRESSURE: 2135700 703.394 241.011 -235.822 -1.68739 100.956 -110.956 -239.069 9.37224 -1212.8 PRESSAVG: 2135700 718.604 85.2881 -13.8321 85.2881 319.23 182.01 -16.6726 184.687 -1067.27 GPRESSAVG: 2135700 718.673 90.1586 -19.3105 78.9336 315.617 179.626 -18.3093 175.449 -1071.21 ENERGY: 2135700 6355.8964 12248.8926 5035.8982 250.5839 -113321.3806 1191.5730 0.7231 0.0000 34809.2635 -53428.5500 304.9771 -88237.8135 -53244.4168 306.7889 -12337.5854 -136.1504 456653.5020 -9.8115 -12.3083 SMD 2135800 -24.1188 -3.09203 -15.2163 0 0 -53.0617 PRESSURE: 2135800 -11458.6 86.9421 342.223 86.9421 -11544.3 419.371 339.714 417.927 -13124.7 GPRESSURE: 2135800 966.109 89.1012 418.697 48.78 714.264 237.249 290.647 163.844 -1100.33 PRESSAVG: 2135800 693.608 112.739 -34.0807 112.739 437.594 130.457 -33.4854 131.021 -1147.14 GPRESSAVG: 2135800 699.825 120.48 -37.3913 108.122 433.725 137.637 -38.926 135.739 -1140.33 ENERGY: 2135800 6450.8564 12222.1136 5084.6406 238.1742 -113949.4400 1510.5257 0.8734 0.0000 35075.7469 -53366.5093 307.3119 -88442.2562 -53187.6158 307.7221 -12042.5281 193.3471 455249.7432 -5.3137 -2.2609 SMD 2135900 -24.1501 -3.3759 -14.9209 0 0 -73.6542 PRESSURE: 2135900 -12075.9 271.698 182 271.698 -11758.7 469.589 183.332 467.552 -13311.8 GPRESSURE: 2135900 516.355 59.5238 284.69 176.968 495.042 133.866 215.536 236.019 -956.911 PRESSAVG: 2135900 707.044 124.684 36.069 124.684 470.124 216.608 38.7443 214.744 -1179.35 GPRESSAVG: 2135900 702.217 113.467 45.7906 126.142 474.102 217.416 31.0276 215.663 -1182.64 ENERGY: 2135900 6427.6703 12266.9708 5058.9307 252.8259 -113835.5837 1350.0742 1.5402 0.0000 35101.7760 -53375.7956 307.5399 -88477.5716 -53187.7676 308.0951 -12382.1355 18.1624 455318.9987 -0.7260 -2.1087 SMD 2136000 -24.0774 -3.14563 -14.9813 0 0 -69.5268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2136000 -12140.3 341.894 124.543 341.894 -11683.8 261.549 120.292 256.328 -13226.9 GPRESSURE: 2136000 417.085 98.3374 75.224 -29.1044 515.436 -126.187 -109.906 30.5655 -995.723 PRESSAVG: 2136000 705.697 115.785 1.18153 115.785 477.624 135.981 -1.52524 132.297 -1058.57 GPRESSAVG: 2136000 697.104 113.562 -3.77847 120.141 485.485 133.135 5.90915 132.169 -1059.83 TIMING: 2136000 CPU: 49702.7, 0.0231743/step Wall: 49702.7, 0.0231743/step, 24.8737 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2136000 6329.6244 12150.6414 5088.1244 240.8014 -113511.8806 1246.1201 2.0636 0.0000 35037.0255 -53417.4797 306.9726 -88454.5053 -53230.7467 308.1303 -12350.3401 -21.0674 454881.8017 41.5832 40.9213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2136000 WRITING COORDINATES TO DCD FILE AT STEP 2136000 WRITING COORDINATES TO RESTART FILE AT STEP 2136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2136000 FINISHED WRITING RESTART VELOCITIES SMD 2136100 -23.958 -2.76958 -15.1811 0 0 -55.7161 PRESSURE: 2136100 -11508.4 108.388 -191.081 108.388 -11889.9 65.9516 -199.821 66.6811 -12530.2 GPRESSURE: 2136100 833.754 -43.053 -116.441 95.8203 450.181 -125.787 -157.892 176.882 -563.784 PRESSAVG: 2136100 595.35 48.5167 69.5754 48.5167 449.495 34.2664 59.9397 32.9005 -1046.26 GPRESSAVG: 2136100 607.263 49.7171 72.3162 50.4084 442.922 39.1673 61.4207 37.472 -1047.2 ENERGY: 2136100 6269.7082 12205.3118 5048.0816 241.3967 -113591.6740 1219.6499 2.2471 0.0000 35155.9968 -53449.2820 308.0150 -88605.2787 -53261.2552 307.2343 -11976.1589 240.0504 454236.9056 -0.4704 0.9950 SMD 2136200 -24.124 -2.27031 -15.8313 0 0 -10.6084 PRESSURE: 2136200 -11485.7 57.2918 98.1947 57.2918 -12133.6 55.4433 89.3747 59.3459 -13386.5 GPRESSURE: 2136200 716.557 268.684 -94.4855 52.9839 339.799 -21.1181 -47.9042 -164.727 -1132.49 PRESSAVG: 2136200 762.612 -24.1167 -96.0423 -24.1167 284.186 40.7229 -101.879 43.3099 -983.613 GPRESSAVG: 2136200 747.991 -18.1958 -87.0592 -28.679 285.329 37.6726 -110.751 47.775 -978.018 ENERGY: 2136200 6335.7676 12131.1336 5064.7685 240.4799 -113486.5057 1209.5634 1.0433 0.0000 34942.2449 -53561.5044 306.1422 -88503.7493 -53377.9378 307.2290 -12335.2533 -25.3778 455068.8048 21.0615 18.4341 LDB: ============= START OF LOAD BALANCING ============== 49751.8 LDB: ============== END OF LOAD BALANCING =============== 49751.8 SMD 2136300 -24.1161 -2.15447 -16.3514 0 -0 25.4604 PRESSURE: 2136300 -11467.1 -11.2314 8.02624 -11.2314 -11744 188.503 0.812486 186.878 -12796.6 GPRESSURE: 2136300 999.926 113.641 -139.796 -98.1014 492.626 -60.0251 -163.999 93.264 -717.925 PRESSAVG: 2136300 708.848 26.831 50.3689 26.831 311.767 64.6259 48.5807 64.0846 -1060.86 GPRESSAVG: 2136300 716.927 30.5794 40.3171 27.6503 301.521 78.7914 48.5997 62.6271 -1061.99 ENERGY: 2136300 6333.9148 12170.3090 5130.8008 246.6737 -113762.8119 1320.3946 1.6709 0.0000 35110.7589 -53448.2892 307.6186 -88559.0481 -53271.8876 307.6345 -12002.5839 258.2091 454875.8516 -13.4148 -14.5137 LDB: ============= START OF LOAD BALANCING ============== 49754.1 LDB: TIME 49754.1 LOAD: AVG 1.54624 MAX 1.58553 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26201 LDB: TIME 49754.1 LOAD: AVG 1.54624 MAX 1.58553 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26201 LDB: ============== END OF LOAD BALANCING =============== 49754.1 SMD 2136400 -23.8359 -1.88424 -16.3335 0 -0 24.1465 PRESSURE: 2136400 -12104.1 -76.5824 -103.37 -76.5824 -12298 99.5072 -110.512 105.722 -13218.9 GPRESSURE: 2136400 -53.7948 -14.4343 -16.2215 -192.043 -65.562 120.783 -96.7734 13.7819 -1584.11 PRESSAVG: 2136400 810.449 72.0962 89.5486 72.0962 310.552 89.1637 82.0232 94.2346 -1108.26 GPRESSAVG: 2136400 798.186 68.0701 98.7204 71.8149 319.135 82.0735 88.5391 91.031 -1111.37 ENERGY: 2136400 6328.5965 12361.8745 5079.7829 262.0488 -113465.8321 1053.3439 1.5161 0.0000 34956.3185 -53422.3508 306.2655 -88378.6693 -53237.8071 307.9929 -12540.3179 -567.8211 456817.7696 4.2478 1.9820 SMD 2136500 -23.3107 -2.27765 -15.5186 0 0 -32.5445 PRESSURE: 2136500 -11564.6 121.408 450.671 121.408 -12084.7 -48.1693 450.737 -34.0874 -13537.4 GPRESSURE: 2136500 757.596 83.6639 410.948 136.049 -50.1651 46.8394 227.445 21.6968 -1167.68 PRESSAVG: 2136500 839.044 -0.711667 184.828 -0.711667 219.91 47.0062 179.543 56.2585 -1052.91 GPRESSAVG: 2136500 846.974 5.99247 171.36 4.71883 224.61 47.0885 180.44 59.3785 -1051.4 ENERGY: 2136500 6312.7645 12245.0525 5008.0216 262.3761 -113261.7749 946.8715 1.7814 0.0000 35092.1631 -53392.7443 307.4557 -88484.9074 -53207.6791 307.8000 -12395.5602 -153.4170 456034.2785 2.0147 6.7273 SMD 2136600 -23.0783 -2.62865 -14.915 0 0 -74.5509 PRESSURE: 2136600 -11632.2 142.565 323.522 142.565 -12343.8 297.155 331.23 310.681 -13551.8 GPRESSURE: 2136600 381.42 37.2895 142.045 259.988 -119.441 313.262 88.5454 295.307 -1410.94 PRESSAVG: 2136600 786.441 34.5512 200.852 34.5512 396.805 67.6299 202.262 81.393 -1151.35 GPRESSAVG: 2136600 784.152 35.6533 216.092 32.2842 396.447 66.9872 192.875 84.5509 -1155.67 ENERGY: 2136600 6324.1357 12234.1671 4974.6771 248.2615 -113483.0854 1066.0399 0.9078 0.0000 35290.3583 -53344.5379 309.1922 -88634.8963 -53160.1870 308.0196 -12509.2690 -382.9882 456669.9760 10.6334 8.3111 SMD 2136700 -23.8647 -2.9226 -14.6123 0 0 -95.6499 PRESSURE: 2136700 -10779.8 92.6667 86.8735 92.6667 -11287.9 -27.5629 95.914 -12.8356 -12601.6 GPRESSURE: 2136700 1413.42 178.799 117.883 128.529 970.637 -57.4721 235.677 84.5626 -510.798 PRESSAVG: 2136700 859.584 80.8267 143.024 80.8267 306.56 72.6015 154.369 84.7182 -1263.17 GPRESSAVG: 2136700 859.653 82.4393 135.526 71.1177 309.258 78.1468 162.234 66.8648 -1267.24 ENERGY: 2136700 6357.9015 12119.6041 5004.3643 261.9308 -113819.3749 1525.4715 1.1163 0.0000 35139.0960 -53409.8904 307.8669 -88548.9865 -53226.5176 308.3153 -11556.4367 624.4191 455151.5758 -32.3423 -32.7772 SMD 2136800 -23.9877 -3.3968 -14.5052 0 0 -103.162 PRESSURE: 2136800 -11450.2 38.8353 40.157 38.8353 -10922.5 -210.354 43.6456 -202.198 -13267.3 GPRESSURE: 2136800 962.86 35.6957 166.066 229.924 946.131 -58.4455 96.3434 16.1371 -1272.86 PRESSAVG: 2136800 661.995 76.6471 152.086 76.6471 465.274 -12.6423 158.288 -3.29931 -1027.53 GPRESSAVG: 2136800 672.369 53.8435 152.47 87.5549 461.54 -12.3488 164.49 1.03678 -1018.36 ENERGY: 2136800 6319.7696 12282.6930 5029.7249 224.4698 -113862.6226 1346.2742 0.5549 0.0000 35297.1201 -53362.0159 309.2514 -88659.1360 -53171.9763 308.5837 -11879.9893 212.0427 454965.9376 33.2455 38.5159 SMD 2136900 -23.9212 -3.46686 -14.9291 0 0 -73.7785 PRESSURE: 2136900 -11845.6 -371.247 -71.9483 -371.247 -12725.8 -81.3278 -65.0418 -73.3537 -13204 GPRESSURE: 2136900 669.577 20.0765 -87.9515 -58.1077 -340.323 -80.5286 -267.018 163.933 -1257.82 PRESSAVG: 2136900 778.822 42.4678 154.466 42.4678 436.936 10.9372 157.869 20.1338 -1170.6 GPRESSAVG: 2136900 775.187 62.8602 156.375 38.0414 433.27 -0.0879619 147.083 34.8156 -1166.01 ENERGY: 2136900 6386.4605 12138.4212 5047.1110 240.1216 -113615.9605 1355.8534 0.3040 0.0000 34998.7176 -53448.9711 306.6370 -88447.6887 -53259.3372 308.2199 -12591.8086 -309.5208 456226.1523 15.0514 14.1474 SMD 2137000 -23.76 -3.41475 -15.6724 0 0 -22.2047 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2137000 -11447.4 -18.9967 -64.0931 -18.9967 -11504.9 -211.888 -63.1632 -206.056 -12816.6 GPRESSURE: 2137000 906.315 132.032 -71.86 112.527 639.015 -180.887 -30.883 -156.007 -660.824 PRESSAVG: 2137000 685.26 28.3961 134.037 28.3961 323.461 -32.1249 133.683 -25.397 -975.544 GPRESSAVG: 2137000 687.092 23.9309 133.486 36.8817 317.462 -30.8831 138.454 -29.2744 -986.735 TIMING: 2137000 CPU: 49726, 0.0233529/step Wall: 49726, 0.0233529/step, 25.0589 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2137000 6322.8170 12365.7845 5038.3558 262.1546 -113717.1446 1341.5546 0.6671 0.0000 34890.9683 -53494.8427 305.6930 -88385.8110 -53318.0093 307.4880 -11922.9581 294.8352 455622.5266 11.0591 5.9394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2137000 WRITING COORDINATES TO DCD FILE AT STEP 2137000 WRITING COORDINATES TO RESTART FILE AT STEP 2137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2137000 FINISHED WRITING RESTART VELOCITIES SMD 2137100 -23.5679 -2.95875 -16.0933 0 -0 6.96846 PRESSURE: 2137100 -11028.2 -343.775 123.279 -343.775 -11590.3 63.3953 109.651 79.719 -12748.5 GPRESSURE: 2137100 1233.61 -31.1645 72.3326 -206.92 656.42 -35.3433 109.444 33.9706 -753.597 PRESSAVG: 2137100 773.859 99.4633 96.0268 99.4633 265.811 -7.25387 93.3505 3.39693 -1009.05 GPRESSAVG: 2137100 770.512 99.4417 87.0131 84.2978 263.46 -4.02464 97.6879 -9.6222 -1006.1 ENERGY: 2137100 6316.0614 12185.6069 5020.6281 250.4797 -113608.9434 1311.1632 1.2875 0.0000 35004.0144 -53519.7023 306.6834 -88523.7166 -53335.5952 307.9800 -11789.0449 378.8107 455212.1835 10.2060 9.2891 SMD 2137200 -23.7921 -2.44139 -15.9458 0 0 -3.35082 PRESSURE: 2137200 -11968.8 -52.1003 275.823 -52.1003 -12078.3 -209.157 268.064 -199.552 -13473.2 GPRESSURE: 2137200 336.389 9.04361 298.694 138.341 168.96 -286.341 88.8104 -331.995 -1358.94 PRESSAVG: 2137200 712.299 -80.6421 125.225 -80.6421 206.508 -145.661 115.673 -136.099 -902.886 GPRESSAVG: 2137200 718.494 -90.1728 133.721 -75.8276 214.528 -144.391 106.259 -121.39 -905.469 ENERGY: 2137200 6369.6220 12175.9703 5023.5369 242.1164 -113502.5691 1111.3199 0.7914 0.0000 35133.4664 -53445.7459 307.8176 -88579.2123 -53266.2776 307.5706 -12506.7573 -284.5313 455198.4411 5.3071 9.1844 SMD 2137300 -23.7242 -2.30571 -15.7178 0 0 -19.2589 PRESSURE: 2137300 -11844.1 74.0487 107.442 74.0487 -11926.9 130.169 93.0296 131.737 -13297 GPRESSURE: 2137300 523.4 22.347 -140.836 -15.2067 168.164 -52.2994 261 17.7634 -1258.39 PRESSAVG: 2137300 662.631 -40.311 80.5006 -40.311 248.987 18.0238 66.661 23.2092 -918.715 GPRESSAVG: 2137300 657.731 -44.4524 79.3546 -36.1951 250.944 14.8611 78.0505 17.23 -926.843 ENERGY: 2137300 6508.7908 12201.0154 5022.4303 235.4443 -113496.2190 1126.7613 0.9487 0.0000 34921.1970 -53479.6313 305.9578 -88400.8283 -53299.6726 307.6396 -12356.0372 -188.9411 455696.2832 -2.3655 -6.0560 SMD 2137400 -23.5443 -2.34631 -15.2252 0 0 -53.552 PRESSURE: 2137400 -11254.2 58.5066 346.808 58.5066 -11938.9 -104.046 332.567 -94.8984 -13200.3 GPRESSURE: 2137400 660.593 123.31 26.8893 -30.6817 110.577 98.2925 241.885 -35.0234 -1196.83 PRESSAVG: 2137400 723.334 -6.17052 85.1693 -6.17052 276.774 -13.8945 70.0747 -7.91932 -908.154 GPRESSAVG: 2137400 723.531 5.2757 84.4331 -19.0663 270.953 -11.9218 61.306 -9.8217 -898.995 ENERGY: 2137400 6375.4469 12245.4901 5027.5586 246.9214 -113441.7961 1123.5136 1.3352 0.0000 34958.2786 -53463.2518 306.2827 -88421.5304 -53275.1857 308.2314 -12131.1250 -141.8861 455206.3073 30.6512 31.8293 SMD 2137500 -23.5212 -2.40704 -15.1557 0 0 -58.4511 PRESSURE: 2137500 -11316 180.803 -97.3114 180.803 -12086.4 -153.137 -101.953 -146.015 -12925.8 GPRESSURE: 2137500 669.711 75.8446 -111.421 -85.9931 160.655 -203.913 -213.676 -196.697 -1031.47 PRESSAVG: 2137500 681.786 46.1206 92.8247 46.1206 226.226 -22.4164 87.0876 -16.8582 -943.617 GPRESSAVG: 2137500 687.421 47.3715 105.084 49.0603 234.926 -18.335 87.2781 -17.2631 -939.473 ENERGY: 2137500 6294.8086 12231.4182 5111.2189 243.3061 -113618.5874 1327.4241 1.0450 0.0000 34903.3514 -53506.0151 305.8015 -88409.3665 -53319.5505 307.8095 -12109.4344 -67.0351 456722.7782 -11.8683 -5.7085 SMD 2137600 -23.2786 -2.06683 -15.08 0 0 -63.7839 PRESSURE: 2137600 -11019 162.17 -160.084 162.17 -11728 125.165 -165.782 127.481 -12604.4 GPRESSURE: 2137600 1277.93 70.2701 -190.437 -7.75303 499.48 55.5323 -100.447 -4.65428 -562.325 PRESSAVG: 2137600 724.004 -0.522901 0.839725 -0.522901 285.051 -47.6015 -4.73196 -39.9472 -954.252 GPRESSAVG: 2137600 722.374 -4.09516 -3.745 3.16283 287.034 -40.9692 2.99956 -40.5 -958.175 ENERGY: 2137600 6279.1877 12167.8562 5021.6142 261.2607 -113544.3742 1308.4553 0.7153 0.0000 35011.4594 -53493.8254 306.7486 -88505.2848 -53303.1522 306.9152 -11783.7741 405.0296 455296.3550 18.2678 17.0777 SMD 2137700 -23.4966 -2.24704 -15.5095 0 0 -34.0075 PRESSURE: 2137700 -12110.6 146.27 175.872 146.27 -12837.6 -83.2711 169.12 -75.6134 -13355.8 GPRESSURE: 2137700 214.639 -125.566 224.895 93.0573 -255.493 -129.038 128.429 55.7342 -1362.7 PRESSAVG: 2137700 712.403 75.4942 151.124 75.4942 309.611 -44.2165 143.499 -37.9344 -1109.75 GPRESSAVG: 2137700 703.655 80.5164 155.189 83.2048 308.908 -56.3208 136.506 -31.9524 -1114.91 ENERGY: 2137700 6310.3413 12262.8553 5036.1180 253.0075 -113678.6550 1187.0051 0.3959 0.0000 35165.1553 -53463.7765 308.0952 -88628.9319 -53267.1808 307.8058 -12767.9953 -467.8502 455360.1338 -29.2447 -34.1174 SMD 2137800 -23.525 -2.64788 -15.3144 0 0 -47.6322 PRESSURE: 2137800 -11699.1 395.234 138.415 395.234 -12371.6 152.762 135.547 160.488 -13064.6 GPRESSURE: 2137800 857.839 215.283 227.496 334.718 275.966 233.651 166.788 91.5076 -1010.44 PRESSAVG: 2137800 772.295 53.7721 73.2656 53.7721 226.216 -51.6798 69.1064 -46.4274 -1099.15 GPRESSAVG: 2137800 775.751 49.9303 56.4613 56.3837 222.731 -40.9283 70.1605 -50.7855 -1093.76 ENERGY: 2137800 6407.9060 12250.2529 5050.6694 252.8210 -113889.0093 1372.2859 0.6167 0.0000 35173.8332 -53380.6241 308.1713 -88554.4573 -53197.2318 307.9182 -12378.4403 41.1216 455092.0952 -33.5470 -31.7578 SMD 2137900 -23.0333 -2.29284 -14.9317 0 0 -74.2942 PRESSURE: 2137900 -11426.7 -15.2697 -238.197 -15.2697 -12222 -132.161 -243.967 -123.029 -13204.2 GPRESSURE: 2137900 745.87 -62.7878 29.3268 -74.8586 225.872 -109.747 -118.344 72.0436 -1216.72 PRESSAVG: 2137900 697.035 21.8104 -24.9192 21.8104 236.342 17.1036 -30.5887 27.4319 -900.051 GPRESSAVG: 2137900 691.65 18.0481 -14.5329 14.762 229.52 10.6231 -38.8154 28.8338 -901.356 ENERGY: 2137900 6399.9363 12207.2453 5042.6381 232.7376 -113510.1216 1204.6430 1.1011 0.0000 35105.7116 -53316.1088 307.5744 -88421.8204 -53129.1002 307.9683 -12284.2985 -81.6594 455216.3001 11.1086 6.6046 SMD 2138000 -22.7358 -1.69194 -14.6881 0 0 -91.2877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2138000 -11432.3 -171.114 -19.6696 -171.114 -11947.5 -209.775 -25.7313 -191.184 -13422.5 GPRESSURE: 2138000 760.007 15.3801 83.0208 37.5989 257.301 -163.274 -38.7108 -105.345 -1272.18 PRESSAVG: 2138000 728.966 -11.6049 20.061 -11.6049 263.444 28.523 13.392 43.0251 -1072.4 GPRESSAVG: 2138000 736.7 -12.0108 19.8384 -9.65378 265.941 20.0154 15.4988 45.698 -1072.69 TIMING: 2138000 CPU: 49749.5, 0.0235173/step Wall: 49749.5, 0.0235173/step, 25.2288 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2138000 6353.9597 12293.8218 5057.6793 225.1860 -113334.7700 1041.8556 2.0790 0.0000 35047.9411 -53312.2476 307.0683 -88360.1886 -53125.6426 307.5200 -12267.4589 -84.9573 455907.7944 -26.6625 -23.3505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2138000 WRITING COORDINATES TO DCD FILE AT STEP 2138000 WRITING COORDINATES TO RESTART FILE AT STEP 2138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2138000 FINISHED WRITING RESTART VELOCITIES SMD 2138100 -23.2185 -1.3442 -14.8476 0 0 -80.2754 PRESSURE: 2138100 -11076.1 69.3401 164.075 69.3401 -11768.5 93.4937 165.869 102.214 -12748.7 GPRESSURE: 2138100 871.06 73.7559 -32.0849 109.252 482.033 87.3528 9.51212 1.68179 -714.036 PRESSAVG: 2138100 661.889 73.4812 35.6817 73.4812 396.081 2.57887 34.7091 15.5717 -1101.77 GPRESSAVG: 2138100 658.303 82.1095 27.111 74.1476 405.3 5.92374 47.9189 21.7101 -1095.31 ENERGY: 2138100 6397.2152 12135.5838 5068.4208 270.2856 -113500.8499 1336.3521 1.4417 0.0000 35065.7656 -53225.7850 307.2244 -88291.5507 -53036.5216 307.6920 -11864.4103 213.0189 455118.4865 -14.6001 -10.5694 SMD 2138200 -23.5601 -1.22466 -15.2654 0 0 -51.3191 PRESSURE: 2138200 -11784.4 187.407 310.798 187.407 -11571.9 146.229 316.634 153.617 -13030.9 GPRESSURE: 2138200 548.566 101.163 269.041 76.3008 462.167 150.583 69.6834 205.284 -1089.48 PRESSAVG: 2138200 712.06 86.5407 79.0228 86.5407 435.681 97.3555 84.8244 99.6994 -1105.27 GPRESSAVG: 2138200 718.499 73.406 90.2919 85.7609 426.217 107.396 65.3345 91.0272 -1099.29 ENERGY: 2138200 6374.4850 12105.3903 5093.2299 242.9947 -113464.1533 1267.2017 0.9618 0.0000 35233.2530 -53146.6369 308.6918 -88379.8899 -52960.4208 307.8605 -12129.0854 -26.2487 455789.0294 14.1558 15.1417 SMD 2138300 -23.3382 -1.89881 -15.2638 0 0 -51.5002 PRESSURE: 2138300 -11394.3 -270.597 -110.602 -270.597 -12234.5 282.149 -103.951 289.439 -12884.5 GPRESSURE: 2138300 786.077 -58.1556 -82.7878 -234.718 194.215 11.8674 -133.825 20.4431 -800.834 PRESSAVG: 2138300 687.134 -26.6704 26.3327 -26.6704 296.159 34.4697 35.0272 39.8777 -1069.75 GPRESSAVG: 2138300 687.993 -26.513 22.043 -26.982 297.864 30.6596 53.7997 32.1715 -1071.57 ENERGY: 2138300 6336.6357 12100.0222 5044.7608 230.9228 -113487.1176 1411.2256 0.5054 0.0000 35161.5958 -53201.4493 308.0640 -88363.0451 -53018.5306 308.0024 -12171.0962 59.8194 455628.0107 -28.8204 -28.5704 SMD 2138400 -23.437 -1.34863 -15.3627 0 0 -44.6967 PRESSURE: 2138400 -11597.5 -205.462 35.5321 -205.462 -11404.4 243.858 36.9861 253.192 -13020.2 GPRESSURE: 2138400 803.634 -103.708 5.96741 -170.771 781.051 50.3477 34.3283 61.4888 -1115.5 PRESSAVG: 2138400 786.689 5.87053 67.6559 5.87053 364.848 55.0082 68.0795 67.8694 -1112.74 GPRESSAVG: 2138400 773.237 17.8268 73.0238 -2.64422 366.712 47.8875 64.7609 78.7495 -1117.42 ENERGY: 2138400 6290.1403 12268.3611 5036.2601 244.8636 -113291.3360 1210.5049 0.4859 0.0000 35164.1140 -53076.6061 308.0861 -88240.7201 -52889.0502 308.2308 -12007.3318 156.3946 456562.0787 12.9325 7.5104 SMD 2138500 -23.5283 -1.196 -15.1312 0 0 -60.8479 PRESSURE: 2138500 -11772.8 86.4659 288.582 86.4659 -11894.2 11.1338 284.707 15.7036 -13082.4 GPRESSURE: 2138500 433.238 18.6643 403.273 170.379 382.354 -79.5906 430.691 79.3346 -1019.81 PRESSAVG: 2138500 794.792 -109.238 102.03 -109.238 398.689 -38.2458 104.238 -33.9542 -1236.85 GPRESSAVG: 2138500 802.954 -110.085 94.5506 -103.468 395.745 -33.8297 90.2555 -41.4048 -1234.93 ENERGY: 2138500 6389.7373 12213.2707 5048.5916 241.4694 -113544.6246 1318.4127 0.7157 0.0000 35210.3113 -53122.1160 308.4908 -88332.4273 -52937.1368 308.9921 -12249.7803 -68.0717 457303.5085 -14.4572 -12.0761 SMD 2138600 -23.6344 -1.20437 -14.8535 0 0 -80.2165 PRESSURE: 2138600 -11460.1 -29.4624 -93.0844 -29.4624 -11666.8 299.952 -95.8833 302.402 -13883.5 GPRESSURE: 2138600 733.194 -75.4789 135.105 -150.762 584.561 137.527 16.9812 319.432 -1589.53 PRESSAVG: 2138600 839.995 34.3202 74.279 34.3202 436.955 74.2241 65.6733 76.5098 -1182.47 GPRESSAVG: 2138600 842.774 22.7107 72.1504 46.6457 439.871 78.5558 74.6946 76.9503 -1187.52 ENERGY: 2138600 6422.6171 12103.1759 5109.6749 236.5808 -113306.1604 1276.4273 1.6867 0.0000 35010.4245 -53145.5732 306.7396 -88155.9977 -52960.8088 308.6942 -12336.7826 -90.5919 457409.7420 31.4934 31.7081 SMD 2138700 -23.2298 -1.46942 -14.8434 0 0 -80.9825 PRESSURE: 2138700 -12129 97.8834 -143.064 97.8834 -12526.9 21.1405 -156.21 25.157 -13996.5 GPRESSURE: 2138700 -48.532 129.799 5.23396 -56.827 -215.202 -61.1442 88.8394 -125.638 -1731.22 PRESSAVG: 2138700 779.573 65.7417 67.7622 65.7417 391.328 121.473 62.8453 121.934 -1174.58 GPRESSAVG: 2138700 772.089 74.3665 73.3393 62.8768 389.655 115.492 58.0742 120.743 -1172.8 ENERGY: 2138700 6418.6837 12196.1131 5018.3535 242.6096 -113220.2031 1018.2917 1.2062 0.0000 35169.0964 -53155.8488 308.1297 -88324.9452 -52971.0474 308.0286 -12884.1020 -664.9842 457450.5399 -1.2281 -3.6838 SMD 2138800 -23.477 -1.6324 -14.7181 0 0 -89.7617 PRESSURE: 2138800 -11418.6 62.016 -43.5079 62.016 -11134.7 14.5868 -42.5633 24.3386 -12978.8 GPRESSURE: 2138800 970.005 130.82 70.7515 248.801 918.336 -140.568 40.1089 -9.47723 -942.778 PRESSAVG: 2138800 641.925 40.4053 155.99 40.4053 536.838 -32.8274 150.489 -24.0959 -1128.65 GPRESSAVG: 2138800 654.323 35.8967 149.963 44.397 542.159 -29.3555 150.056 -32.7559 -1133.14 ENERGY: 2138800 6421.1443 12156.7821 5062.1161 260.6393 -113625.9709 1351.2133 0.9812 0.0000 35191.1673 -53181.9273 308.3231 -88373.0946 -52998.6340 308.2936 -11844.0290 315.1876 455192.1476 16.7037 21.1156 SMD 2138900 -23.4825 -1.77001 -14.9528 0 0 -73.5247 PRESSURE: 2138900 -11667.8 -158.578 343.195 -158.578 -12245.1 -144.165 362.381 -142.744 -13403.9 GPRESSURE: 2138900 536.926 22.2739 140.785 -161.375 -123.784 -142.924 272.074 -108.373 -1597.87 PRESSAVG: 2138900 656.857 -4.05027 92.4577 -4.05027 522.493 41.2617 103.472 47.4826 -1184.7 GPRESSAVG: 2138900 649.019 3.82556 88.009 -17.5688 516.961 33.875 108.951 64.4762 -1179.25 ENERGY: 2138900 6364.1446 12248.2554 5081.5031 259.6629 -113261.2137 996.4901 0.8609 0.0000 35108.3220 -53201.9747 307.5973 -88310.2967 -53020.4750 308.6800 -12438.9137 -394.9108 457634.4332 -1.7821 -4.4227 SMD 2139000 -23.1908 -2.01704 -15.792 0 0 -15.2879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2139000 -11958.7 -219.831 303.027 -219.831 -12226.9 -107.585 312.65 -110.969 -13335.5 GPRESSURE: 2139000 373.02 -1.9937 253.917 -124.583 413.44 -363.146 173.411 -109.559 -1293.23 PRESSAVG: 2139000 701.814 86.5803 215.331 86.5803 470.98 -73.3352 229.263 -74.8891 -1134.57 GPRESSAVG: 2139000 705.229 79.3419 217.842 97.582 466.739 -59.6148 232.542 -81.6897 -1136.43 TIMING: 2139000 CPU: 49772.8, 0.0232546/step Wall: 49772.8, 0.0232546/step, 24.9406 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2139000 6478.9430 12042.7117 5062.3935 242.4609 -113606.5328 1393.9648 0.7292 0.0000 35114.0287 -53271.3010 307.6473 -88385.3297 -53088.3145 307.6179 -12507.0545 -168.9249 456611.6460 12.7401 11.8443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2139000 WRITING COORDINATES TO DCD FILE AT STEP 2139000 WRITING COORDINATES TO RESTART FILE AT STEP 2139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2139000 FINISHED WRITING RESTART VELOCITIES SMD 2139100 -23.194 -2.04821 -15.7805 0 0 -16.1564 PRESSURE: 2139100 -11800.6 -13.4539 105.697 -13.4539 -11663.2 37.05 108.997 40.5072 -13331.8 GPRESSURE: 2139100 557.419 24.6907 108.729 86.678 546.684 -162.592 310.755 -159.629 -1356.66 PRESSAVG: 2139100 668.258 -46.8889 74.7026 -46.8889 410.744 10.4192 81.5937 6.39249 -1081.48 GPRESSAVG: 2139100 660.105 -45.4734 80.1615 -52.0143 410.751 11.6281 92.8317 6.97156 -1082.96 ENERGY: 2139100 6338.3920 12139.2398 5070.1523 240.7764 -113333.5694 1067.3282 0.4810 0.0000 35179.8357 -53297.3640 308.2238 -88477.1997 -53110.6374 308.0642 -12265.1870 -84.1840 455754.7692 -0.8275 -4.0335 SMD 2139200 -23.621 -1.65295 -15.2515 0 0 -52.9743 PRESSURE: 2139200 -11396.5 23.3067 182.624 23.3067 -11771 123.772 190.522 123.143 -12894.1 GPRESSURE: 2139200 952.124 44.0734 233.394 -35.9213 481.531 188.976 214.24 188.753 -911.563 PRESSAVG: 2139200 760.395 63.4522 73.7227 63.4522 345.923 -99.9561 78.9545 -97.3499 -1139.66 GPRESSAVG: 2139200 766.254 63.3498 78.2378 58.5789 344.36 -114.149 62.7515 -94.6575 -1142.85 ENERGY: 2139200 6343.7178 12079.0546 5040.4118 236.1420 -113433.6369 1416.4474 0.7830 0.0000 35083.4900 -53233.5903 307.3797 -88317.0803 -53044.0804 307.7445 -12020.5315 174.0304 455127.6126 -11.1126 -10.7442 SMD 2139300 -22.917 -1.46875 -15.3393 0 0 -46.949 PRESSURE: 2139300 -11803.5 -188.621 197.748 -188.621 -12151.2 -198.216 193.612 -199.639 -13102.9 GPRESSURE: 2139300 909.463 -241.522 217.125 -185.298 312.073 -186.188 134.009 -79.1234 -1151.98 PRESSAVG: 2139300 573.611 -3.23569 96.4278 -3.23569 392.231 -34.7487 97.2573 -37.8787 -1021.15 GPRESSAVG: 2139300 578.304 -5.97531 92.0953 8.17148 399.634 -37.0854 93.3325 -37.4742 -1023.06 ENERGY: 2139300 6370.3442 12287.1740 5072.8122 246.3395 -113391.1223 1092.9632 0.5918 0.0000 35070.0768 -53250.8206 307.2622 -88320.8974 -53069.7285 308.2875 -12352.4998 23.1845 454738.1822 -18.4354 -15.0399 SMD 2139400 -22.957 -1.64181 -15.4116 0 0 -41.9922 PRESSURE: 2139400 -11277.8 68.258 264.361 68.258 -11519 137.177 255.895 142.002 -13295.2 GPRESSURE: 2139400 1073.68 16.544 34.7155 113.103 739.696 -11.7311 -61.8814 283.76 -1021.9 PRESSAVG: 2139400 768.656 9.92012 135.468 9.92012 383.85 26.699 127.281 27.3339 -1061.87 GPRESSAVG: 2139400 757.801 24.1433 136.274 6.3904 385.66 34.9084 131.584 34.3921 -1049.72 ENERGY: 2139400 6349.5499 12164.6953 5084.7849 250.2936 -113657.0909 1398.1602 0.4841 0.0000 35280.3831 -53128.7398 309.1048 -88409.1229 -52937.4878 308.8323 -12030.6612 263.8242 454963.2908 30.2110 31.2472 SMD 2139500 -23.1528 -1.56021 -15.3876 0 0 -43.7287 PRESSURE: 2139500 -11761.4 -164.407 381.535 -164.407 -11759.8 -118.398 375.897 -116.719 -13397.8 GPRESSURE: 2139500 580.137 -66.925 167.442 7.39307 405.338 -189.336 110.45 -111.975 -1251.51 PRESSAVG: 2139500 696.045 -26.993 87.025 -26.993 313.246 -0.382344 81.3493 2.7262 -1010.24 GPRESSAVG: 2139500 695.249 -36.7716 86.3278 -31.035 315.589 -2.19992 68.1375 3.9198 -1019.17 ENERGY: 2139500 6332.6391 12244.0680 5099.4280 238.9944 -113269.8255 1253.0444 0.4639 0.0000 35061.9263 -53039.2614 307.1908 -88101.1877 -52853.8777 308.3900 -12306.3414 -88.6776 456524.9658 -0.3162 -2.7779 SMD 2139600 -23.2587 -1.66806 -15.4472 0 0 -39.6606 PRESSURE: 2139600 -11668.5 59.1322 24.2971 59.1322 -12306.9 34.4901 23.1938 31.2713 -13332.2 GPRESSURE: 2139600 540.01 131.392 -60.9312 48.5412 126.297 24.8156 75.5709 -33.2082 -1242.21 PRESSAVG: 2139600 708.521 -47.9109 146.99 -47.9109 368.676 -26.8542 140.012 -30.0244 -1128.11 GPRESSAVG: 2139600 714.752 -56.5012 143.622 -46.9394 362.036 -26.9908 143.073 -42.6283 -1122.23 ENERGY: 2139600 6407.0164 12252.4858 5070.1337 248.1866 -113284.8686 992.0023 0.5013 0.0000 35327.1160 -52987.4267 309.5142 -88314.5426 -52808.3214 308.3049 -12435.8851 -191.9665 456421.4278 -16.9691 -15.1477 SMD 2139700 -22.9572 -1.61203 -15.5643 0 0 -31.5917 PRESSURE: 2139700 -11166.9 -67.1005 545.554 -67.1005 -12121.1 158.994 545.311 158.642 -12880.3 GPRESSURE: 2139700 956.837 -8.84591 72.3426 -19.1308 33.3169 32.1503 331.972 332.975 -817.548 PRESSAVG: 2139700 820.566 -4.38069 45.9454 -4.38069 371.796 48.3179 47.0964 47.3966 -1126.26 GPRESSAVG: 2139700 817.189 2.16428 53.0451 -7.88222 376.479 48.2284 56.853 50.7942 -1129.59 ENERGY: 2139700 6372.7263 12354.8804 5095.0700 258.5468 -113631.9661 1454.9431 0.1931 0.0000 35098.6455 -52996.9608 307.5125 -88095.6063 -52813.6481 308.9737 -12056.1003 57.5353 456752.1055 22.0340 21.3586 SMD 2139800 -23.072 -1.45905 -15.4309 0 0 -40.9323 PRESSURE: 2139800 -11814.9 -367.287 346.894 -367.287 -12004.5 39.6899 352 36.4743 -13268.6 GPRESSURE: 2139800 578.04 -102.888 281.691 -140.214 249.874 -93.6097 319.764 -29.9092 -900.09 PRESSAVG: 2139800 733.887 59.001 34.9149 59.001 328.906 68.7972 37.4589 68.8611 -1033.46 GPRESSAVG: 2139800 728.715 73.933 23.7861 65.3696 326.626 68.8044 30.7452 72.9133 -1040.26 ENERGY: 2139800 6379.2823 12112.5081 5046.0300 233.0807 -113643.5125 1303.0519 0.5964 0.0000 35512.0633 -53056.8998 311.1346 -88568.9631 -52866.0458 309.6387 -12362.6371 -24.0588 456357.4412 9.7766 5.0269 SMD 2139900 -23.6915 -2.00886 -15.8531 0 0 -11.6668 PRESSURE: 2139900 -11091.8 -484.023 665.373 -484.023 -11472.7 21.3165 669.925 11.4106 -13335.2 GPRESSURE: 2139900 910.915 -177.298 489.93 -407.952 770.534 77.631 739.154 46.4025 -995.513 PRESSAVG: 2139900 701.026 0.582371 127.576 0.582371 402.064 -8.88016 134.727 -16.9249 -1035.44 GPRESSAVG: 2139900 704.028 -8.01795 127.938 0.7798 406.165 -7.4524 145.125 -21.3767 -1034.23 ENERGY: 2139900 6393.3830 12318.7080 5062.6766 245.3977 -113539.2450 1278.4135 0.8140 0.0000 35201.5455 -53038.3067 308.4140 -88239.8522 -52855.6988 309.1357 -11966.5810 228.6451 455800.9889 22.5510 25.3210 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2140000 -23.8462 -2.48505 -15.9498 0 0 -5.01592 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2140000 -11520.3 -138.528 137.91 -138.528 -12440.6 88.8669 138.115 78.0428 -13600.4 GPRESSURE: 2140000 611.246 -188.711 153.112 -166.634 -179.499 95.3357 303.85 10.1881 -1341.67 PRESSAVG: 2140000 764.15 62.845 60.0342 62.845 412.551 -33.9616 62.7419 -45.1992 -1123.97 GPRESSAVG: 2140000 768.881 54.9529 65.6064 60.6465 401.969 -32.4724 58.996 -44.6259 -1112.36 TIMING: 2140000 CPU: 49796, 0.0232433/step Wall: 49796, 0.0232433/step, 24.922 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140000 6472.7753 12151.2935 5035.3579 235.3358 -113165.2231 1016.5536 0.6532 0.0000 35151.3457 -53101.9081 307.9742 -88253.2538 -52923.4019 308.8202 -12520.4246 -303.3088 455792.0898 17.5759 19.4960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2140000 WRITING COORDINATES TO DCD FILE AT STEP 2140000 WRITING COORDINATES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART VELOCITIES SMD 2140100 -23.4343 -2.79571 -16.1871 0 -0 11.4013 PRESSURE: 2140100 -11096.3 -64.8817 -42.5811 -64.8817 -11801.9 -194.46 -54.7415 -195.639 -12822.8 GPRESSURE: 2140100 1041.83 11.9467 -87.2653 75.5065 625.817 -313.03 -107.261 -130.204 -800.228 PRESSAVG: 2140100 708.156 11.5807 68.8595 11.5807 341.361 -7.68638 61.9187 -10.7629 -1027.77 GPRESSAVG: 2140100 703.739 12.7522 64.2862 3.31223 338.947 -16.0488 63.0739 -15.2222 -1028.13 ENERGY: 2140100 6323.7504 12334.5496 5068.0287 260.6973 -113364.5433 1261.2278 0.7773 0.0000 34969.8086 -53145.7037 306.3837 -88115.5124 -52959.9348 308.5741 -11906.9686 289.1384 455873.2341 7.2501 4.8536 SMD 2140200 -23.6299 -3.15637 -16.5371 0 -0 35.6517 PRESSURE: 2140200 -11670.5 31.599 154.391 31.599 -12229 31.061 152.198 33.6224 -13229.9 GPRESSURE: 2140200 643.647 -66.447 74.795 34.8112 178.259 -68.2171 161.319 -103.313 -1305.62 PRESSAVG: 2140200 683.12 65.4344 121.448 65.4344 332.745 10.153 114.151 11.6774 -1076.47 GPRESSAVG: 2140200 689.978 64.9207 127.113 78.0619 342.851 27.58 106.374 13.806 -1082.01 ENERGY: 2140200 6543.4724 12219.5091 5122.8078 249.9493 -113383.1152 1186.8226 0.7590 0.0000 34991.8828 -53067.9123 306.5771 -88059.7950 -52887.3374 308.5788 -12376.4513 -161.2369 455624.6138 -20.2022 -16.3938 LDB: ============= START OF LOAD BALANCING ============== 49845.1 LDB: ============== END OF LOAD BALANCING =============== 49845.1 SMD 2140300 -23.9544 -3.22796 -16.3268 0 -0 20.9676 PRESSURE: 2140300 -10919.8 23.5387 21.1233 23.5387 -11233.9 -364.981 26.6213 -356.957 -12322.9 GPRESSURE: 2140300 1108.62 109.105 162.203 90.2581 867.806 -264.604 182.31 -206.183 -515.564 PRESSAVG: 2140300 704.497 22.6496 104.112 22.6496 222.748 -118.131 102.805 -113.844 -984.375 GPRESSAVG: 2140300 708.43 25.3419 100.379 18.9452 215.685 -125.982 112.139 -115.511 -984.945 ENERGY: 2140300 6353.1354 12235.7566 5076.5888 250.4654 -113577.1285 1435.2774 2.4707 0.0000 35205.9394 -53017.4947 308.4525 -88223.4341 -52834.8635 309.0780 -11492.2057 486.9555 454353.5757 -19.0430 -20.2768 LDB: ============= START OF LOAD BALANCING ============== 49847.4 LDB: TIME 49847.4 LOAD: AVG 1.53197 MAX 1.58083 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24906 LDB: TIME 49847.4 LOAD: AVG 1.53197 MAX 1.58083 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24906 LDB: ============== END OF LOAD BALANCING =============== 49847.4 SMD 2140400 -23.3771 -2.67822 -15.9229 0 0 -7.16136 PRESSURE: 2140400 -11315.4 228.293 135.011 228.293 -11544.7 -340.089 146.585 -332.192 -12959 GPRESSURE: 2140400 821.791 82.4211 191.487 168.574 672.873 -171.801 112.151 -63.3053 -1237.12 PRESSAVG: 2140400 778.293 43.2384 173.337 43.2384 361.47 -80.5622 181.403 -72.9467 -1019.85 GPRESSAVG: 2140400 774.57 47.2406 173.946 41.7473 363.807 -76.3966 176.069 -79.5854 -1015.27 ENERGY: 2140400 6304.6877 12290.0384 5054.8487 256.6124 -113352.6789 1273.0610 3.5977 0.0000 35211.7258 -52958.1073 308.5032 -88169.8331 -52769.7482 309.1847 -11939.7148 85.8494 455967.8832 39.9706 41.0370 SMD 2140500 -23.1857 -2.55452 -15.5583 0 0 -32.5634 PRESSURE: 2140500 -12144.2 264.357 76.5208 264.357 -11847.8 -179.769 89.8126 -179.72 -13882.9 GPRESSURE: 2140500 339.156 227.192 255.593 15.8196 -15.4024 -69.0905 113.938 -60.6279 -1734.76 PRESSAVG: 2140500 684.57 59.8141 83.6135 59.8141 412.278 -58.968 95.2555 -54.7556 -1070.98 GPRESSAVG: 2140500 689.207 51.5292 84.9571 60.752 412.643 -56.9889 101.157 -46.6157 -1073.53 ENERGY: 2140500 6367.9197 12359.9736 5067.8872 241.9229 -113157.2402 1009.5399 1.6867 0.0000 35220.3653 -52887.9449 308.5789 -88108.3102 -52699.3728 308.9523 -12624.9538 -470.3361 456633.9047 8.6239 9.4404 SMD 2140600 -23.343 -2.48526 -15.4433 0 0 -40.6249 PRESSURE: 2140600 -11401.1 124.09 -45.8177 124.09 -11684.6 -254.668 -49.9828 -258.003 -12896.8 GPRESSURE: 2140600 1122.89 92.357 16.5542 148.618 642.577 -30.3634 178.488 75.828 -846.426 PRESSAVG: 2140600 737.148 18.7296 74.9228 18.7296 432.967 -9.31868 79.2655 -7.66979 -1091.7 GPRESSAVG: 2140600 732.671 24.037 77.1725 18.8608 442.547 -6.61182 68.5489 -3.4796 -1094.58 ENERGY: 2140600 6404.5094 12299.3162 5076.2538 251.1052 -113453.9494 1214.5117 2.4877 0.0000 35354.9666 -52850.7989 309.7582 -88205.7655 -52661.2690 310.6530 -11994.1840 306.3474 454690.4316 26.1374 26.8798 SMD 2140700 -23.042 -2.53465 -15.3343 0 0 -48.2643 PRESSURE: 2140700 -11914.9 0.272664 76.4204 0.272664 -12225 -43.2564 71.8904 -43.5197 -13789.6 GPRESSURE: 2140700 639.317 -22.0599 230.004 -21.0842 301.529 24.7199 287.691 103.014 -1326.04 PRESSAVG: 2140700 774.112 -28.1475 17.5314 -28.1475 359.503 20.3592 10.0426 15.8947 -1149.41 GPRESSAVG: 2140700 777.016 -33.6296 24.5085 -34.0972 353.578 21.5688 19.5463 15.7776 -1146.06 ENERGY: 2140700 6462.4727 12259.9110 5036.8154 266.3515 -113263.6683 1118.1671 3.7008 0.0000 35264.4835 -52851.7662 308.9655 -88116.2497 -52663.6920 309.3877 -12643.1781 -128.3972 455075.5953 -5.2638 -5.1553 SMD 2140800 -22.9415 -2.36938 -15.0427 0 0 -68.597 PRESSURE: 2140800 -11285.5 -112.263 37.5553 -112.263 -12288.1 -56.7643 46.6829 -56.1716 -13512 GPRESSURE: 2140800 1001.51 -42.9894 186.653 -246.75 91.2245 -9.08081 110.197 27.2289 -1219.23 PRESSAVG: 2140800 951.654 -33.6577 12.9971 -33.6577 287.222 -56.7226 14.3869 -57.5209 -1232.44 GPRESSAVG: 2140800 935.507 -33.2242 5.79951 -34.6971 290.071 -69.8043 11.6581 -55.8136 -1228.4 ENERGY: 2140800 6384.2753 12189.8189 5102.4742 254.7269 -113294.9877 1124.5745 2.6805 0.0000 35440.5096 -52795.9277 310.5077 -88236.4373 -52610.6337 309.9395 -12361.8617 -42.1660 455428.8343 2.1463 -0.9418 SMD 2140900 -23.3346 -2.53727 -15.1699 0 0 -59.8255 PRESSURE: 2140900 -11544.7 121.686 144.306 121.686 -12146.1 -431.538 151.789 -412.375 -13824.8 GPRESSURE: 2140900 510.672 144.898 217.317 15.2579 138.376 -322.895 125.537 -152.699 -1664.55 PRESSAVG: 2140900 893.51 -22.3702 -112.768 -22.3702 384.434 -55.8957 -106.545 -45.1991 -1203.82 GPRESSAVG: 2140900 898.835 -17.9239 -104.413 -14.7158 372.962 -49.0715 -118.718 -48.2386 -1203.59 ENERGY: 2140900 6395.5771 12279.7411 5020.0783 249.1762 -113263.5696 1061.4454 3.7991 0.0000 35291.8576 -52961.8949 309.2053 -88253.7525 -52769.4989 309.7952 -12505.2189 -338.4995 455480.8183 24.7086 22.7363 SMD 2141000 -23.3612 -2.51041 -15.6554 0 0 -26.1659 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2141000 -10879.8 203.917 -106.888 203.917 -12128.2 5.07189 -111.164 14.2503 -13554 GPRESSURE: 2141000 1189.18 107.512 -34.1161 -8.0847 417.939 39.1161 -88.3705 139.809 -1451.01 PRESSAVG: 2141000 933.051 64.8194 -43.0288 64.8194 275.134 -5.10736 -38.7881 10.7665 -1282.95 GPRESSAVG: 2141000 926.14 56.0151 -41.7969 70.0491 283.018 -8.16455 -33.0767 8.37134 -1278.02 TIMING: 2141000 CPU: 49819.2, 0.0231739/step Wall: 49819.2, 0.0231739/step, 24.8412 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2141000 6278.2061 12374.5879 5002.9076 245.2863 -113486.1018 1196.6536 2.9445 0.0000 35381.5523 -53003.9635 309.9912 -88385.5158 -52814.2512 309.2214 -12187.3560 52.0367 455007.1370 -24.9202 -22.9555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2141000 WRITING COORDINATES TO DCD FILE AT STEP 2141000 WRITING COORDINATES TO RESTART FILE AT STEP 2141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2141000 FINISHED WRITING RESTART VELOCITIES SMD 2141100 -23.5108 -2.56694 -15.6705 0 0 -25.187 PRESSURE: 2141100 -11275.1 32.9318 18.6472 32.9318 -11640.9 237.774 25.4736 249.016 -14123.6 GPRESSURE: 2141100 780.746 59.4963 134.974 14.8386 368.962 99.9129 72.4729 190.053 -2043.08 PRESSAVG: 2141100 926.547 33.7966 2.7177 33.7966 467.167 -56.457 3.54607 -45.831 -1395.34 GPRESSAVG: 2141100 938.497 37.1889 -5.29864 21.1024 469.385 -67.38 13.6662 -50.9818 -1402.63 ENERGY: 2141100 6442.7530 12150.0492 5105.9642 252.0015 -113374.1946 1135.2640 3.3705 0.0000 35211.0487 -53073.7435 308.4973 -88284.7922 -52889.5406 309.9414 -12346.5352 -297.7917 455846.2327 -0.5410 1.7523 SMD 2141200 -23.0424 -2.70768 -15.8165 0 0 -15.111 PRESSURE: 2141200 -11446.4 -237.028 106.889 -237.028 -11965.9 161.974 113.239 185.871 -13636.7 GPRESSURE: 2141200 632.574 -55.1322 62.4575 56.416 121.097 184.954 246.265 120.891 -1324.24 PRESSAVG: 2141200 810.005 -9.44149 10.4642 -9.44149 397.546 -24.2906 18.353 -7.56383 -1261.14 GPRESSAVG: 2141200 809.774 2.47248 2.1724 -10.2084 395.423 -12.3111 9.54982 -3.85068 -1263.57 ENERGY: 2141200 6399.2798 12201.7138 5034.6696 267.7579 -113364.0582 1278.7182 4.4032 0.0000 35122.1117 -53055.4041 307.7181 -88177.5158 -52876.1377 309.2608 -12349.6909 -190.1898 454871.4042 -17.8628 -19.4563 SMD 2141300 -22.745 -2.54608 -15.4876 0 0 -38.03 PRESSURE: 2141300 -10639.3 131.863 195.909 131.863 -12380.6 -177.947 197.838 -153.027 -13137.4 GPRESSURE: 2141300 1422.23 -64.3461 360.933 88.252 297.732 31.9933 240.081 -208.388 -1017.41 PRESSAVG: 2141300 863.431 59.7012 31.802 59.7012 427.5 -39.0094 32.433 -13.8681 -1244.31 GPRESSAVG: 2141300 863.797 63.0358 51.8685 65.143 423.281 -44.3036 34.5007 -13.2854 -1241.69 ENERGY: 2141300 6409.5140 12236.8824 5034.1863 264.6083 -113751.3863 1449.1017 2.5852 0.0000 35298.6286 -53055.8797 309.2646 -88354.5083 -52865.8231 309.5699 -12052.4471 234.1838 454693.3614 15.5397 15.1309 SMD 2141400 -22.9378 -2.51739 -15.357 0 0 -47.1741 PRESSURE: 2141400 -11174 206.362 -235.909 206.362 -11976.5 271.213 -226.888 291.871 -13119.3 GPRESSURE: 2141400 826.084 200.721 -218.657 239.96 401.91 212.834 -254.332 1.36748 -1234 PRESSAVG: 2141400 803.272 87.6139 29.6367 87.6139 385.742 -47.342 34.8055 -24.964 -1266.6 GPRESSAVG: 2141400 799.189 70.8014 22.7194 80.9274 390.107 -46.2018 30.0329 -20.8759 -1266.46 ENERGY: 2141400 6383.2509 12197.5403 5044.6536 254.8980 -113527.2605 1327.5273 2.5883 0.0000 35218.4257 -53098.3764 308.5619 -88316.8021 -52911.5761 308.5085 -12089.9081 -2.0016 455171.5663 -25.8618 -25.7205 SMD 2141500 -23.799 -2.47983 -15.2754 0 0 -52.914 PRESSURE: 2141500 -10833.7 -151.126 -484.207 -151.126 -11800.6 -260.748 -487.508 -250.334 -13182.8 GPRESSURE: 2141500 1019.17 -6.45228 -157.991 -11.1587 496.325 -235.935 -292.365 -156.577 -1052.77 PRESSAVG: 2141500 854.129 126.655 -55.5228 126.655 382.717 -138.391 -52.4199 -121.955 -1219.94 GPRESSAVG: 2141500 850.795 123.737 -57.1126 130.588 378.095 -137.665 -50.5712 -131.165 -1212.27 ENERGY: 2141500 6376.7726 12224.5878 5046.9296 264.3038 -113415.9202 1218.0696 1.8116 0.0000 35314.9416 -52968.5035 309.4076 -88283.4452 -52779.8535 309.2299 -11939.0356 154.2409 455372.0195 5.6344 5.5407 SMD 2141600 -23.8038 -2.29911 -15.2047 0 0 -57.8995 PRESSURE: 2141600 -11386 242.415 -94.2738 242.415 -11552 -53.7818 -100.366 -33.5404 -13639 GPRESSURE: 2141600 661.734 -121.306 7.95075 158.709 528.299 204.412 -205.45 156.315 -1506.96 PRESSAVG: 2141600 841.116 149.783 25.5604 149.783 370.669 -58.7632 23.6294 -43.4714 -1225.24 GPRESSAVG: 2141600 848.203 159.701 17.1818 151.6 372.945 -51.6938 33.329 -42.4323 -1222.12 ENERGY: 2141600 6403.0814 12234.1814 4995.9166 251.4316 -113367.4640 1260.4881 3.1276 0.0000 35308.5194 -52910.7179 309.3513 -88219.2373 -52721.0288 309.0756 -12192.3266 -105.6435 456055.3915 -4.4842 -0.3248 SMD 2141700 -22.9122 -2.72071 -15.8721 0 0 -11.5956 PRESSURE: 2141700 -11442.3 -46.1409 -313.123 -46.1409 -12353 121.229 -322.373 150.833 -13735.5 GPRESSURE: 2141700 453.311 -38.2659 -182.488 9.72254 -156.418 105.271 -179.233 306.135 -1374.54 PRESSAVG: 2141700 658.376 -5.4322 54.674 -5.4322 448.273 19.7935 45.7697 46.3993 -1203.91 GPRESSAVG: 2141700 659.457 -12.9965 60.1536 -0.972588 448.35 16.9323 38.564 52.933 -1211.25 ENERGY: 2141700 6383.5957 12278.4041 5037.6539 254.1830 -113308.3094 1077.5031 2.7250 0.0000 35358.4823 -52915.7622 309.7890 -88274.2444 -52728.4288 310.1271 -12510.2468 -359.2151 456113.3560 -32.4219 -34.4822 SMD 2141800 -23.3286 -2.58456 -16.0932 0 -0 3.6963 PRESSURE: 2141800 -11462 -199.165 119.875 -199.165 -11340.3 -22.9875 120.897 0.930417 -13383.4 GPRESSURE: 2141800 703.369 -257.921 119.389 -161.861 926.872 93.7317 281.565 -4.60512 -813.876 PRESSAVG: 2141800 636.088 -7.19932 45.8012 -7.19932 346.502 -61.9015 43.5074 -33.7649 -1001.94 GPRESSAVG: 2141800 634.742 -4.3022 45.5411 -2.64569 352.362 -63.7508 52.233 -39.8679 -1004.91 ENERGY: 2141800 6422.0030 12282.8405 5045.4843 235.5600 -113383.2834 1388.2827 2.1483 0.0000 35089.2975 -52917.6671 307.4306 -88006.9646 -52733.5992 308.5529 -12061.8988 272.1215 455759.9399 -6.4503 -5.9357 SMD 2141900 -23.6591 -2.332 -16.1202 0 -0 5.50005 PRESSURE: 2141900 -12290.5 -231.105 322.009 -231.105 -12532.2 110.265 319.039 130.775 -13792 GPRESSURE: 2141900 203.88 -232.507 347.2 48.6165 -217.607 35.56 263.966 14.6829 -1610.03 PRESSAVG: 2141900 849.896 -5.54405 76.8778 -5.54405 440.758 113.184 72.8928 134.183 -1297.34 GPRESSAVG: 2141900 842.173 2.26923 82.9457 -17.408 439.737 102.716 61.2849 138.213 -1286.94 ENERGY: 2141900 6448.6883 12179.2439 5055.4846 243.0980 -113356.9298 1197.1660 1.3130 0.0000 35326.3187 -52905.6174 309.5072 -88231.9361 -52720.9905 309.8051 -12871.5552 -541.2510 456998.7807 -2.2295 -1.6757 SMD 2142000 -23.9841 -2.07997 -15.2934 0 0 -52.0104 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2142000 -11629.7 -11.037 -78.2943 -11.037 -11543.8 144.553 -82.789 165.069 -12805.2 GPRESSURE: 2142000 719.039 -37.5758 144.24 64.457 602.18 124.67 127.189 -59.3928 -708.359 PRESSAVG: 2142000 630.808 60.0304 95.1931 60.0304 399.777 72.0968 90.1242 93.1368 -1069.69 GPRESSAVG: 2142000 643.398 49.134 90.1684 65.1646 392.791 73.6441 95.637 95.9734 -1077.24 TIMING: 2142000 CPU: 49842.3, 0.0230742/step Wall: 49842.3, 0.0230742/step, 24.7279 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2142000 6321.3654 12347.3865 5055.1305 266.6704 -113274.0657 1236.0250 2.0786 0.0000 35076.2120 -52969.1972 307.3160 -88045.4092 -52776.7568 309.0827 -11992.8969 204.2870 456388.8078 -13.0356 -13.6851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2142000 WRITING COORDINATES TO DCD FILE AT STEP 2142000 WRITING COORDINATES TO RESTART FILE AT STEP 2142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2142000 FINISHED WRITING RESTART VELOCITIES SMD 2142100 -23.9096 -1.87786 -15.2435 0 0 -55.5488 PRESSURE: 2142100 -12572.3 -97.8636 -112.71 -97.8636 -11574.6 -29.2223 -119.891 -5.14214 -13544.6 GPRESSURE: 2142100 214.6 -134.539 172.991 -12.4229 677.623 114.612 38.22 -41.0856 -1359.39 PRESSAVG: 2142100 558.632 44.1195 126.679 44.1195 521.768 25.3416 125.772 45.2825 -901.389 GPRESSAVG: 2142100 566.442 57.5896 128.671 45.9913 527.936 28.4115 130.471 47.8157 -911.623 ENERGY: 2142100 6387.7694 12311.4542 5057.7941 242.7284 -113256.5888 1206.4707 2.0766 0.0000 35162.2763 -52886.0189 308.0700 -88048.2953 -52701.3279 308.5538 -12563.8299 -155.7225 455751.0775 59.6706 60.9185 SMD 2142200 -23.7541 -1.91642 -15.701 0 0 -23.8298 PRESSURE: 2142200 -11922.7 255.277 -157.293 255.277 -11591.5 -151.047 -167.778 -131.707 -12911.5 GPRESSURE: 2142200 433.35 45.9358 -144.651 305.479 464.209 -145.051 -98.133 -128.086 -951.954 PRESSAVG: 2142200 495.072 -33.4405 3.41673 -33.4405 638.88 128.218 -5.82384 147.816 -1204.89 GPRESSAVG: 2142200 484.317 -41.307 -9.50768 -40.9146 643.69 124.921 -9.44518 142.732 -1205.86 ENERGY: 2142200 6374.0377 12321.7915 5074.8722 254.8399 -113100.1873 959.0718 1.0948 0.0000 35362.5353 -52751.9441 309.8245 -88114.4794 -52562.6166 310.1421 -12141.9177 -18.1318 455167.4955 -23.6446 -25.9492 SMD 2142300 -23.5979 -2.4198 -16.1977 0 -0 10.6088 PRESSURE: 2142300 -11428.1 81.8334 52.3925 81.8334 -11294 47.3551 42.3328 59.7863 -12928.4 GPRESSURE: 2142300 871.243 -86.4637 -19.7249 194.066 830.617 102.903 8.4976 -56.6988 -958.587 PRESSAVG: 2142300 578.989 -18.9559 18.6568 -18.9559 399.963 90.0008 9.1151 109.771 -938.65 GPRESSAVG: 2142300 577.549 -17.3272 35.9832 -14.5508 395.3 98.0727 -5.4875 105.523 -928.993 ENERGY: 2142300 6273.0446 12318.8433 5035.0154 250.1330 -113076.3879 974.0248 0.7441 0.0000 35406.2652 -52818.3174 310.2077 -88224.5826 -52630.6631 310.2620 -11883.5285 247.7575 455008.5012 13.4341 14.6185 SMD 2142400 -23.706 -2.63232 -16.5561 0 -0 35.4425 PRESSURE: 2142400 -11952.8 -339.139 -252.467 -339.139 -11255.9 -218.807 -267.347 -208.594 -12841 GPRESSURE: 2142400 793.535 -0.875574 -84.6008 -30.7032 1040.53 -69.9003 10.5622 -119.88 -830.147 PRESSAVG: 2142400 571.754 -56.7519 55.7211 -56.7519 524.723 4.87462 44.2264 20.6734 -1157.53 GPRESSAVG: 2142400 575.492 -60.788 55.1935 -48.2597 530.322 8.06861 55.4325 25.2213 -1160.6 ENERGY: 2142400 6415.5842 12109.4943 5015.4791 251.3393 -113543.8020 1492.0528 1.0790 0.0000 35365.1202 -52893.6531 309.8472 -88258.7733 -52700.3630 309.9833 -12016.5973 334.6382 454529.0183 -20.3503 -18.2622 SMD 2142500 -23.6793 -2.50307 -16.4523 0 -0 28.1587 PRESSURE: 2142500 -12030.3 -68.9533 -472.063 -68.9533 -12143.1 236.408 -484.917 243.264 -12993.6 GPRESSURE: 2142500 351.261 96.1427 -45.6919 154.807 160.062 10.3621 -254.488 27.1978 -1094.87 PRESSAVG: 2142500 626.565 49.1559 29.2628 49.1559 508.9 97.6768 15.9881 107.876 -1120.64 GPRESSAVG: 2142500 627.867 44.738 22.836 43.0469 505.631 94.659 4.98049 107.46 -1125.75 ENERGY: 2142500 6288.4832 12355.5416 5105.9029 253.1032 -113150.4867 1006.4554 0.7942 0.0000 35245.3554 -52894.8506 308.7979 -88140.2060 -52695.5470 309.0296 -12389.0127 -194.5163 455918.6178 4.9412 2.5820 SMD 2142600 -23.2888 -2.67587 -16.2967 0 -0 17.2828 PRESSURE: 2142600 -11723.4 -275.112 -162.243 -275.112 -12366 141.236 -161.332 146.004 -13530.8 GPRESSURE: 2142600 686.809 -122.491 -39.8133 -33.7339 -11.9982 10.936 -130.884 -17.0015 -1376.45 PRESSAVG: 2142600 609.506 47.4787 9.16016 47.4787 475.803 128.185 6.44257 135.302 -1061.69 GPRESSAVG: 2142600 602.593 49.2323 3.71081 44.5684 470.77 121.503 10.2538 132.372 -1058.98 ENERGY: 2142600 6452.2517 12246.1936 5055.6252 253.5007 -113107.2490 1052.0970 1.1481 0.0000 35213.9960 -52832.4366 308.5231 -88046.4326 -52652.0448 309.6368 -12540.0493 -233.8807 455312.9125 7.8714 4.7947 SMD 2142700 -23.3702 -3.03073 -16.2461 0 -0 13.6967 PRESSURE: 2142700 -12104.7 248.5 207.201 248.5 -11875.9 -372.072 219.354 -362.246 -13002.6 GPRESSURE: 2142700 463.224 260.975 151.687 235.056 490.928 -4.68882 278.338 -132.07 -1113.45 PRESSAVG: 2142700 622.144 75.4163 18.6811 75.4163 448.768 86.5898 26.3431 94.062 -1128.6 GPRESSAVG: 2142700 629.509 72.8744 29.5904 77.0629 451.016 87.438 34.118 100.016 -1124.86 ENERGY: 2142700 6480.5247 12234.8986 5040.2679 257.0908 -113158.2224 1005.7495 0.7720 0.0000 35315.6106 -52823.3083 309.4134 -88138.9189 -52641.2695 309.5368 -12327.7296 -53.0990 454504.3261 -19.2296 -14.7788 SMD 2142800 -24.0088 -3.44922 -15.8389 0 0 -14.665 PRESSURE: 2142800 -11854.3 133.359 132.75 133.359 -11253.3 -461.723 148.607 -456.546 -11938 GPRESSURE: 2142800 622.015 81.2222 121.774 63.3675 943.153 -148.34 85.3343 -59.8695 -311.85 PRESSAVG: 2142800 543.843 -4.00378 67.5213 -4.00378 549.027 51.903 80.5158 57.3797 -1055.5 GPRESSAVG: 2142800 546.394 -1.47326 62.0715 -1.15071 545.189 60.2491 71.5819 60.5189 -1056.16 ENERGY: 2142800 6364.3642 12203.6939 5025.0783 258.1288 -113200.9179 1122.1125 0.5464 0.0000 35366.7034 -52860.2905 309.8611 -88226.9939 -52670.9309 309.8133 -11681.8801 417.7726 454401.3606 12.4567 11.8070 SMD 2142900 -24.1592 -3.60157 -15.707 0 0 -23.9031 PRESSURE: 2142900 -12194.8 -2.79959 28.1733 -2.79959 -12297.5 -194.648 41.2192 -183.302 -13492.8 GPRESSURE: 2142900 192.112 174.579 -74.3224 -97.8795 5.83041 -55.0811 -86.6683 -55.5277 -1527.74 PRESSAVG: 2142900 630.914 18.3567 39.2049 18.3567 416.719 69.5413 50.3107 78.2967 -986.922 GPRESSAVG: 2142900 628.255 22.8518 45.3757 16.6639 414.051 56.9084 62.8574 70.7195 -985.431 ENERGY: 2142900 6412.6035 12223.7453 5069.6411 255.9854 -113194.3423 925.3269 0.7226 0.0000 35380.9547 -52925.3628 309.9859 -88306.3175 -52735.5727 309.7364 -12661.7035 -443.2675 454789.6048 20.2372 18.9584 SMD 2143000 -23.6803 -3.75614 -16.0144 0 0 -2.6151 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2143000 -11992.9 430.471 119.82 430.471 -11630.9 -21.0339 126.356 -5.66206 -13305 GPRESSURE: 2143000 435.289 216.241 67.087 0.928559 363.697 53.3995 142.28 -38.5994 -1364.99 PRESSAVG: 2143000 557.228 58.9631 -11.6928 58.9631 445.694 -17.3914 -2.9446 -3.29495 -1058.49 GPRESSAVG: 2143000 551.619 55.8123 -23.1022 53.003 450.826 -19.0717 -9.48716 -2.0629 -1058.92 TIMING: 2143000 CPU: 49865.4, 0.0230732/step Wall: 49865.4, 0.0230732/step, 24.7204 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2143000 6400.6611 12224.0581 5065.8105 241.7458 -112832.3259 858.3394 0.7076 0.0000 35224.2214 -52816.7820 308.6127 -88041.0034 -52630.6239 310.5057 -12309.6146 -188.6665 456058.4542 -18.5225 -18.8248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2143000 WRITING COORDINATES TO DCD FILE AT STEP 2143000 WRITING COORDINATES TO RESTART FILE AT STEP 2143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2143000 FINISHED WRITING RESTART VELOCITIES SMD 2143100 -23.2694 -4.04026 -15.9926 0 0 -4.19641 PRESSURE: 2143100 -11150.3 280.766 52.844 280.766 -11480.9 -49.6811 62.5915 -34.2523 -13479.8 GPRESSURE: 2143100 968.853 34.0473 -0.0843907 -72.9107 528.921 63.2105 98.3398 172.354 -1448.53 PRESSAVG: 2143100 651.305 101.641 -16.9673 101.641 454.174 35.3504 -10.5571 49.6865 -1123.13 GPRESSAVG: 2143100 656.602 104.92 -16.6472 106.364 442.941 44.2613 -12.7295 50.0118 -1124.65 ENERGY: 2143100 6336.1077 12258.0737 5050.1021 254.7129 -112726.5689 835.6656 1.2687 0.0000 35098.8947 -52891.7435 307.5147 -87990.6382 -52702.1173 308.9861 -12037.0097 16.4152 455514.6115 -5.8834 -8.3688 SMD 2143200 -23.6672 -3.59752 -16.0261 0 0 -1.93632 PRESSURE: 2143200 -11198.4 199.452 -8.30072 199.452 -12050.5 -314.829 2.08595 -311.339 -13600.2 GPRESSURE: 2143200 1008.09 163.922 51.6621 121.774 214.052 -271.277 188.503 -318.104 -1220.27 PRESSAVG: 2143200 795.776 105.859 -72.2703 105.859 311.476 11.9301 -61.4132 21.3094 -1106.83 GPRESSAVG: 2143200 792.891 114.202 -67.2845 108.478 325.606 9.90191 -52.1503 21.4273 -1106.32 ENERGY: 2143200 6393.1957 12192.2235 5004.5630 237.4011 -113231.9345 1183.6001 0.5145 0.0000 35282.4539 -52937.9825 309.1229 -88220.4364 -52752.1276 309.5525 -12283.0216 0.6248 455144.9650 0.1401 4.0596 SMD 2143300 -23.8746 -3.21535 -16.0259 0 0 -2.02291 PRESSURE: 2143300 -11750 74.5402 -83.0361 74.5402 -11909.6 -238.775 -77.2306 -238.231 -13002.1 GPRESSURE: 2143300 805.019 139.288 134.663 186.224 338.435 -30.8311 7.23869 -106.407 -832.695 PRESSAVG: 2143300 706.589 73.7907 17.8438 73.7907 481.507 -62.0627 20.6827 -63.0347 -1110.16 GPRESSAVG: 2143300 712.452 71.9938 20.6908 69.3844 478.141 -61.2943 14.2915 -65.2554 -1102.44 ENERGY: 2143300 6403.5629 12249.6225 5111.2678 240.7706 -113399.4620 1223.9863 0.2364 0.0000 35219.8454 -52950.1701 308.5744 -88170.0155 -52768.1590 309.5176 -12220.5460 103.5863 455539.7305 25.9774 29.3828 SMD 2143400 -24.0847 -2.85522 -16.0668 0 -0 0.749033 PRESSURE: 2143400 -11513 -327.117 -294.724 -327.117 -12163.6 -242.521 -272.794 -237.634 -13787.8 GPRESSURE: 2143400 701.882 -94.1615 -54.1866 25.966 258.3 -82.1332 -19.59 -80.6764 -1603.11 PRESSAVG: 2143400 670.418 1.66361 -29.7971 1.66361 425.805 34.1326 -14.2176 38.3227 -1164.05 GPRESSAVG: 2143400 673.503 0.250196 -38.4307 5.75768 421.715 30.7976 -15.0327 39.3601 -1168.36 ENERGY: 2143400 6423.8883 12224.4388 5062.0632 242.0256 -113090.9566 1057.7051 1.1507 0.0000 35099.1298 -52980.5551 307.5167 -88079.6849 -52788.7586 308.8099 -12488.1430 -214.3079 455571.9550 -22.6105 -24.3800 SMD 2143500 -24.037 -2.8506 -16.0157 0 0 -2.86864 PRESSURE: 2143500 -11623.8 -269.638 -153.211 -269.638 -11526.3 -201.47 -127.712 -191.598 -13332.6 GPRESSURE: 2143500 683.568 -45.6875 -64.7547 -152.147 617.439 95.9769 28.6305 50.0152 -1167.89 PRESSAVG: 2143500 656.154 41.1826 -10.8206 41.1826 619.097 9.0741 11.6071 16.3255 -1160.29 GPRESSAVG: 2143500 638.724 29.1376 -10.5078 52.3114 620.878 10.3567 13.9145 5.84677 -1156.24 ENERGY: 2143500 6294.5990 12167.8480 5023.2332 236.7526 -113208.4742 1052.0817 1.4497 0.0000 35405.8636 -53026.6464 310.2042 -88432.5099 -52835.5458 308.3768 -12160.9153 44.3737 455187.0211 38.3208 34.4554 SMD 2143600 -23.974 -3.01614 -15.7281 0 0 -22.9216 PRESSURE: 2143600 -11546.7 -166.232 392.568 -166.232 -11104.5 126.137 406.449 136.517 -12936.6 GPRESSURE: 2143600 732.419 -256.872 300.865 -107.854 635.353 130.074 461.294 142.256 -874.229 PRESSAVG: 2143600 550.561 92.4412 -20.4809 92.4412 476.19 6.63172 0.765702 16.2307 -1125.3 GPRESSAVG: 2143600 561.095 94.1434 -12.2385 85.3839 480.512 12.6347 6.73736 20.3312 -1136.52 ENERGY: 2143600 6351.7240 12365.2824 5018.9673 250.7456 -113397.1199 1300.8650 1.1396 0.0000 35042.7042 -53065.6917 307.0224 -88108.3959 -52888.9125 309.2603 -11862.5967 164.5144 454924.5961 -32.8485 -31.6365 SMD 2143700 -24.1733 -3.19672 -15.2254 0 0 -57.9196 PRESSURE: 2143700 -11681 68.192 248.629 68.192 -12300.1 26.8913 257.18 24.3817 -13338.3 GPRESSURE: 2143700 557.281 66.7507 302.103 189.078 -17.9134 20.5332 326.676 4.94897 -897.415 PRESSAVG: 2143700 600.363 48.4858 20.4191 48.4858 589.111 0.43395 31.8352 2.92226 -1200.63 GPRESSAVG: 2143700 597.163 47.149 15.5132 53.2371 590.788 -7.99915 19.5209 4.11167 -1191.95 ENERGY: 2143700 6459.7281 12273.5225 5050.7593 240.4096 -113504.2584 1224.0560 0.8922 0.0000 35294.2179 -52960.6729 309.2260 -88254.8907 -52781.9520 308.8822 -12439.8003 -119.3492 454419.0283 -3.7186 -1.3331 SMD 2143800 -24.1278 -3.62979 -14.8365 0 0 -85.0061 PRESSURE: 2143800 -11393.7 62.0615 -8.33378 62.0615 -11754 11.6586 6.11305 19.4061 -14049.8 GPRESSURE: 2143800 653.962 115.209 158.699 101.281 487.945 59.0637 254.145 66.792 -1652.69 PRESSAVG: 2143800 721.754 25.1037 113.839 25.1037 512.523 57.154 126.708 59.4396 -1283.47 GPRESSAVG: 2143800 721.903 14.5018 101.394 15.4395 509.099 63.8386 133.326 68.4457 -1284.4 ENERGY: 2143800 6420.5828 12327.5278 4989.0513 237.8044 -113195.1211 1067.0174 0.6679 0.0000 35131.1110 -53021.3584 307.7969 -88152.4694 -52833.4993 308.7879 -12399.1907 -170.2601 454667.5471 -16.3994 -17.7977 SMD 2143900 -23.8509 -3.9626 -14.9226 0 0 -79.0941 PRESSURE: 2143900 -11389.5 84.1785 -117.002 84.1785 -12015.6 225.141 -109.555 226.322 -13690 GPRESSURE: 2143900 610.751 61.7192 -50.5073 -30.0201 708.592 375.582 -59.685 188.14 -1332.19 PRESSAVG: 2143900 865.529 51.5398 22.7526 51.5398 524.713 41.5774 32.4725 48.1899 -1254.78 GPRESSAVG: 2143900 872.211 67.6742 33.599 52.0961 527.083 38.3967 40.8902 48.8859 -1255.18 ENERGY: 2143900 6370.4762 12312.4965 5008.9419 240.6888 -113039.6026 1069.6359 0.2601 0.0000 35089.2194 -52947.8838 307.4299 -88037.1031 -52761.0118 308.4940 -12365.0255 -4.2840 454907.8854 45.1530 48.0370 SMD 2144000 -23.6186 -3.34173 -15.3421 0 0 -50.0152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2144000 -11292.4 87.8326 -218.934 87.8326 -12111.5 -153.527 -208.05 -150.584 -13612.2 GPRESSURE: 2144000 1073.67 -18.6911 -192.923 251.256 451.945 -192.529 -238.275 -64.5424 -1111.13 PRESSAVG: 2144000 845.327 33.2894 41.9845 33.2894 359.254 50.6667 47.5087 52.935 -1238.35 GPRESSAVG: 2144000 841.611 36.6973 37.3898 23.5365 355.578 59.0478 37.4223 38.6777 -1231.76 TIMING: 2144000 CPU: 49888.6, 0.0232537/step Wall: 49888.6, 0.0232537/step, 24.9072 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2144000 6398.0325 12299.5581 5099.9644 246.6599 -113464.4510 1341.5119 0.3331 0.0000 35220.6206 -52857.7705 308.5812 -88078.3911 -52673.8013 309.6254 -12338.7197 138.1612 454042.6136 -11.2566 -11.5222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2144000 WRITING COORDINATES TO DCD FILE AT STEP 2144000 WRITING COORDINATES TO RESTART FILE AT STEP 2144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2144000 FINISHED WRITING RESTART VELOCITIES SMD 2144100 -23.7885 -2.66268 -15.5091 0 0 -38.4823 PRESSURE: 2144100 -11492.7 38.6669 165.694 38.6669 -11883.1 -180.066 180.677 -171.38 -13132.2 GPRESSURE: 2144100 733.99 258.985 8.86313 211.799 209.613 -151.15 -46.6178 -80.9732 -906.932 PRESSAVG: 2144100 743.719 38.5103 87.4493 38.5103 433.69 20.8317 104.259 26.0206 -1149.5 GPRESSAVG: 2144100 741.805 35.4506 94.2079 52.2716 433.724 9.45266 108.315 30.8566 -1156.15 ENERGY: 2144100 6427.4956 12231.0893 5043.0233 265.0976 -113227.4848 1130.6197 0.7739 0.0000 35220.5007 -52908.8847 308.5801 -88129.3854 -52721.1884 309.4563 -12169.3246 12.2235 454920.6210 9.3046 6.4581 SMD 2144200 -24.0123 -2.23742 -15.8309 0 0 -16.1944 PRESSURE: 2144200 -11770 -298.636 136.711 -298.636 -11861.7 295.912 141.799 302.024 -13672.9 GPRESSURE: 2144200 604.763 -196.94 95.8634 -215.019 141.392 227.229 -73.8641 284.23 -1629.22 PRESSAVG: 2144200 820.461 92.2368 57.5449 92.2368 366.201 78.8343 67.7379 88.8989 -1132.96 GPRESSAVG: 2144200 821.772 98.9382 58.9807 89.7888 358.458 85.1384 62.0911 95.4897 -1128.14 ENERGY: 2144200 6393.2796 12261.3168 5078.6343 238.4861 -113042.3108 1021.9663 0.5817 0.0000 35231.8125 -52816.2336 308.6792 -88048.0461 -52631.6412 310.1012 -12434.8789 -294.3543 455673.8527 17.9013 17.3633 LDB: ============= START OF LOAD BALANCING ============== 49937.7 LDB: ============== END OF LOAD BALANCING =============== 49937.7 SMD 2144300 -23.4295 -2.23286 -15.9296 0 0 -9.41004 PRESSURE: 2144300 -11112.8 -13.2968 156.58 -13.2968 -11843.8 2.29164 158.782 9.67387 -12804.9 GPRESSURE: 2144300 1273.72 -41.3814 211.381 -103.384 557.744 -75.4307 110.537 -59.6731 -671.182 PRESSAVG: 2144300 744.416 -17.8778 71.5991 -17.8778 283.708 128.325 74.31 138.36 -1119.69 GPRESSAVG: 2144300 748.437 -22.1236 79.4442 -19.6184 287.043 117.259 72.5182 139.38 -1120.47 ENERGY: 2144300 6370.1059 12288.8876 5117.0999 252.7978 -113350.8761 1320.0074 0.5554 0.0000 35294.3005 -52707.1215 309.2267 -88001.4221 -52526.6258 309.2289 -11920.5017 386.7615 453803.0912 -30.5213 -28.3301 LDB: ============= START OF LOAD BALANCING ============== 49940 LDB: TIME 49940 LOAD: AVG 1.54376 MAX 1.59527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26017 LDB: TIME 49940 LOAD: AVG 1.54376 MAX 1.59527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26017 LDB: ============== END OF LOAD BALANCING =============== 49940 SMD 2144400 -23.4361 -2.79855 -16.3478 0 -0 19.5815 PRESSURE: 2144400 -11674.7 -163.539 94.401 -163.539 -11866.7 32.6599 95.4749 30.494 -13686.6 GPRESSURE: 2144400 759.802 -29.8762 55.4756 76.6439 168.862 -86.5961 -34.7825 146.218 -1371.77 PRESSAVG: 2144400 788.506 55.9224 193.49 55.9224 282.057 86.5327 196.574 86.9548 -1090.17 GPRESSAVG: 2144400 780.335 61.124 191.194 68.2836 286.87 98.2873 199.768 84.7156 -1096.24 ENERGY: 2144400 6471.8301 12271.6514 5047.3332 261.8427 -113292.4197 1150.9685 0.4343 0.0000 35311.1841 -52777.1754 309.3746 -88088.3595 -52594.4807 309.8868 -12409.3467 -147.7017 454838.1831 -6.5363 -9.6778 SMD 2144500 -23.4602 -3.77792 -16.3917 0 -0 22.561 PRESSURE: 2144500 -11967.1 -99.5996 293.112 -99.5996 -11902.3 228.804 303.555 223.09 -13820.6 GPRESSURE: 2144500 469.733 -14.8861 4.50831 -44.9662 197.002 114.15 157.413 40.5798 -1528.24 PRESSAVG: 2144500 704.817 19.0819 157.654 19.0819 400.2 135.228 159.41 132.673 -1052.79 GPRESSAVG: 2144500 704.197 17.9005 150.5 0.908347 397.745 135.921 157.226 135.44 -1047.01 ENERGY: 2144500 6548.5516 12099.3518 5161.5814 236.9998 -113064.6565 834.4665 0.4187 0.0000 35363.0719 -52820.2149 309.8292 -88183.2868 -52636.4102 310.5561 -12563.3123 -287.1700 455213.1786 17.4079 18.3094 SMD 2144600 -23.3913 -4.05937 -15.8413 0 0 -15.7499 PRESSURE: 2144600 -11553.6 300.163 -20.4508 300.163 -11385 -19.4391 -17.8327 -22.2044 -13034.9 GPRESSURE: 2144600 650.536 196.154 128.09 197.18 464.6 -7.0865 157.161 -42.1044 -864.826 PRESSAVG: 2144600 608.391 93.6558 114.885 93.6558 366.232 -6.2796 121.054 -10.087 -958.962 GPRESSAVG: 2144600 616.522 90.1082 110.841 99.7543 370.974 -6.51259 137.016 -5.64716 -961.59 ENERGY: 2144600 6381.6595 12264.9326 5096.2905 237.1908 -113189.1376 1104.8979 0.2716 0.0000 35181.4867 -52922.4080 308.2383 -88103.8948 -52738.4311 309.6913 -11991.1637 83.4365 453934.6712 5.2201 8.6355 SMD 2144700 -23.7509 -3.97722 -15.174 0 0 -62.1856 PRESSURE: 2144700 -11618.6 28.1554 -6.03833 28.1554 -12060.1 9.38271 -8.07321 10.1567 -12791.3 GPRESSURE: 2144700 746.704 128.489 -14.9183 59.0038 311.9 278.271 166.801 118.881 -597.605 PRESSAVG: 2144700 730.061 102.045 224.443 102.045 346.213 81.7564 224.013 76.8236 -1068.54 GPRESSAVG: 2144700 728.119 91.0263 238.85 91.4259 345.934 77.0777 210.632 70.6223 -1072.51 ENERGY: 2144700 6389.3506 12229.7202 5048.8298 233.6778 -113319.6247 1099.4586 0.2917 0.0000 35380.6871 -52937.6089 309.9836 -88318.2960 -52748.0745 309.1242 -12156.6519 153.6664 453833.7347 2.5782 0.5143 SMD 2144800 -24.2058 -3.16773 -14.9779 0 0 -75.8792 PRESSURE: 2144800 -11637.4 176.164 -0.940646 176.164 -12308.2 -147.618 6.19609 -133.318 -12939 GPRESSURE: 2144800 629.634 9.9777 82.9398 39.6943 -96.1375 -80.5663 178.006 128.849 -978.677 PRESSAVG: 2144800 770.137 -47.9026 155.692 -47.9026 220.756 117.055 157.76 124.387 -965.39 GPRESSAVG: 2144800 767.507 -37.1777 148.292 -49.0875 222.9 124.953 165.502 119.365 -961.857 ENERGY: 2144800 6326.8709 12373.9705 5074.1618 235.7659 -113255.2597 987.6226 0.6735 0.0000 35233.5196 -53022.6749 308.6942 -88256.1944 -52833.8346 309.5494 -12294.8766 -148.3935 455487.8846 8.5010 9.5166 SMD 2144900 -23.9597 -2.5777 -15.123 0 0 -65.8695 PRESSURE: 2144900 -11727.9 149.779 76.1159 149.779 -12424.1 224.207 63.9733 239.329 -12908.8 GPRESSURE: 2144900 491.671 -75.7686 306.964 -50.5533 -228.607 61.1118 479.177 257.941 -1146.6 PRESSAVG: 2144900 694.846 8.87098 120.273 8.87098 290.955 70.4962 119.576 85.8296 -1023.4 GPRESSAVG: 2144900 698.936 8.24725 117.546 14.987 290.622 66.0967 112.28 91.5802 -1022.13 ENERGY: 2144900 6380.3878 12253.6721 5063.8464 251.7222 -113018.8547 934.0736 0.8003 0.0000 35115.6136 -53018.7388 307.6612 -88134.3523 -52839.6354 308.6184 -12353.6179 -294.5108 455197.1791 -12.5341 -10.8572 SMD 2145000 -23.3321 -2.40659 -15.3871 0 0 -47.5839 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2145000 -11929 41.843 -257.511 41.843 -11927.2 -102.704 -269.514 -84.5044 -13039.6 GPRESSURE: 2145000 486.429 -99.462 -15.1649 102.92 678.986 -61.4622 17.1278 73.7771 -594.415 PRESSAVG: 2145000 648.119 62.0567 149.582 62.0568 393.784 84.5217 138.966 101.122 -1063.7 GPRESSAVG: 2145000 647.84 54.0376 151.203 60.7089 399.001 85.075 137.53 97.3614 -1064.61 TIMING: 2145000 CPU: 49911.9, 0.023293/step Wall: 49911.9, 0.023293/step, 24.9429 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2145000 6426.9336 12362.4331 5034.3781 246.4462 -113682.7966 1314.9886 1.4059 0.0000 35261.3322 -53034.8788 308.9379 -88296.2110 -52852.3706 309.1992 -12298.5943 190.3333 453760.8766 -7.2648 -5.9222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2145000 WRITING COORDINATES TO DCD FILE AT STEP 2145000 WRITING COORDINATES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART VELOCITIES SMD 2145100 -22.9504 -2.73794 -15.6076 0 0 -32.3384 PRESSURE: 2145100 -11485.8 88.3618 64.1939 88.3618 -12300.7 56.5354 64.752 70.8957 -13730.3 GPRESSURE: 2145100 741.622 155.202 23.0698 44.1653 295.445 -5.00596 160.365 242.951 -1414.2 PRESSAVG: 2145100 637.902 -4.1095 48.2924 -4.1095 404.637 44.1903 43.4424 61.8431 -1015.92 GPRESSAVG: 2145100 636.148 -1.75395 50.9066 9.58231 398.946 39.8747 46.2448 73.2471 -1018.51 ENERGY: 2145100 6385.2020 12231.4361 5065.9015 255.0954 -113326.7745 1079.5952 0.6403 0.0000 35251.2322 -53057.6718 308.8494 -88308.9040 -52873.4648 309.2546 -12505.6255 -125.7129 455420.7553 8.8739 5.5280 SMD 2145200 -23.5633 -3.18159 -15.7802 0 0 -20.4155 PRESSURE: 2145200 -11786.4 -283.434 151.591 -283.434 -11704.4 545.173 160.114 558.149 -13407.9 GPRESSURE: 2145200 747.913 -34.8142 104.261 -117.038 531.632 238.429 53.2457 395.168 -1210.77 PRESSAVG: 2145200 697.619 85.6099 92.2377 85.6099 362.251 128.63 100.895 140.365 -1108.15 GPRESSAVG: 2145200 695.667 90.3348 82.4828 75.9763 355.487 121.116 106.597 132.773 -1110.15 ENERGY: 2145200 6303.3490 12209.5139 5058.8414 235.8376 -113308.2473 1124.2920 0.9391 0.0000 35343.1924 -53032.2820 309.6551 -88375.4744 -52846.0679 308.7858 -12299.5615 22.9252 455599.2635 -16.0924 -19.6645 SMD 2145300 -23.5547 -3.58305 -15.9384 0 0 -9.49309 PRESSURE: 2145300 -11850.2 -137.841 26.1807 -137.841 -11459.3 494.037 30.639 504.808 -13943.9 GPRESSURE: 2145300 293.792 -26.7253 -23.9764 -62.4234 662.853 399.333 47.2796 314.741 -1552.99 PRESSAVG: 2145300 674.783 -57.6074 39.5872 -57.6074 474.802 109.373 42.6298 121.701 -1098.85 GPRESSAVG: 2145300 672.226 -55.3424 42.6553 -58.5014 475.37 114.523 42.0421 118.126 -1095.8 ENERGY: 2145300 6415.8654 12323.3324 5084.9037 249.1747 -113234.3126 935.7712 1.5267 0.0000 35120.7598 -53102.9788 307.7063 -88223.7385 -52915.9808 308.6502 -12417.8067 -198.7817 455849.1998 16.9108 17.2653 SMD 2145400 -23.5931 -3.43522 -16.2752 0 -0 13.841 PRESSURE: 2145400 -12176.8 228.161 243.86 228.161 -11493.7 181.078 246.506 202.28 -13026.3 GPRESSURE: 2145400 448.371 69.8126 237.657 222.485 555.545 206.195 432.611 269.35 -1009.93 PRESSAVG: 2145400 673.148 7.8145 80.4462 7.8145 477.335 43.9283 84.5938 58.4708 -1157.48 GPRESSAVG: 2145400 672.059 9.04425 71.2001 4.553 482.938 66.4594 90.9063 55.1928 -1152.42 ENERGY: 2145400 6419.8407 12104.3362 5067.5453 266.8137 -113610.6260 1281.0941 2.7641 0.0000 35399.8740 -53068.3579 310.1517 -88468.2320 -52877.9019 308.5897 -12232.2913 -2.0045 454768.9882 -2.3320 0.8595 SMD 2145500 -23.724 -3.26857 -16.3991 0 -0 22.3793 PRESSURE: 2145500 -11955.6 154.449 82.3463 154.449 -11510.1 143.643 86.7828 163.996 -12985.5 GPRESSURE: 2145500 416.292 136.618 129.797 40.1608 260.747 113.46 218.151 251.435 -1173.77 PRESSAVG: 2145500 642.783 15.8993 199.99 15.8993 521.096 146.547 199.423 169.119 -1122.44 GPRESSAVG: 2145500 649.903 9.89216 214.489 13.9209 508.651 129.163 193.92 173.248 -1128.19 ENERGY: 2145500 6489.7597 12218.7943 5114.3272 225.9852 -113144.0981 969.5106 1.1880 0.0000 35094.0691 -53030.4638 307.4724 -88124.5329 -52845.3017 309.3545 -12150.4176 -165.5781 455195.6390 13.8113 10.1199 SMD 2145600 -23.7609 -3.41966 -16.1051 0 -0 1.88499 PRESSURE: 2145600 -12055.1 -154.232 201.677 -154.232 -11762.3 258.019 206.383 278.476 -13447.7 GPRESSURE: 2145600 365.981 -321.512 175.869 -102.548 110.5 150.266 211.933 339.461 -1474.18 PRESSAVG: 2145600 608.567 -143.032 139.84 -143.032 457.903 69.9801 143.235 90.4168 -1113.03 GPRESSAVG: 2145600 604.518 -132.533 147.99 -129.41 465.712 72.05 134.769 89.5344 -1112.34 ENERGY: 2145600 6381.2296 12243.6673 5042.6945 255.8615 -113161.9784 829.8987 1.7277 0.0000 35424.7395 -52982.1596 310.3695 -88406.8991 -52796.7319 308.6494 -12421.6893 -332.5667 455436.3509 -15.5201 -14.0351 SMD 2145700 -23.7672 -3.77269 -16.0641 0 0 -1.03734 PRESSURE: 2145700 -11407.2 281.178 236.972 281.178 -11559.2 -114.527 247.61 -104.397 -13593.4 GPRESSURE: 2145700 878.85 304.275 166.896 226.86 318.78 -79.0461 163.865 -7.43575 -1437.76 PRESSAVG: 2145700 547.718 -24.7887 92.4207 -24.7887 572.988 113.866 98.3645 132.159 -1069.14 GPRESSAVG: 2145700 542.754 -26.7724 82.5947 -32.6528 567.131 101.63 98.4772 139.239 -1067.69 ENERGY: 2145700 6407.3158 12210.2388 5108.9682 252.0250 -113323.2615 1089.2724 0.7907 0.0000 35262.4574 -52992.1933 308.9477 -88254.6508 -52807.7978 309.7368 -12186.6170 -80.0450 455288.9111 17.1882 14.0644 SMD 2145800 -23.5902 -3.41002 -15.7314 0 0 -24.2185 PRESSURE: 2145800 -11299.8 -117.626 250.54 -117.626 -11358.7 142.73 259.753 141.323 -13535.3 GPRESSURE: 2145800 798.336 21.061 104.713 -71.0861 385.008 115.83 187.095 216.841 -1275.73 PRESSAVG: 2145800 607.558 -33.2362 150.592 -33.2362 542.282 55.3648 161.076 59.7306 -1197.59 GPRESSAVG: 2145800 610.113 -42.184 149.305 -30.4557 547.031 64.2306 163.047 56.2733 -1201.01 ENERGY: 2145800 6423.1609 12270.2844 5081.4265 257.0955 -113385.4977 1021.8169 0.3215 0.0000 35271.6354 -53059.7565 309.0281 -88331.3919 -52877.1161 309.3737 -12064.5861 -30.7948 454832.4266 -15.9149 -14.6238 SMD 2145900 -23.3914 -3.15027 -15.3201 0 0 -52.87 PRESSURE: 2145900 -11411.8 -82.3466 -57.9385 -82.3466 -11055.6 21.0729 -42.5122 11.1575 -13544.8 GPRESSURE: 2145900 741.72 -267.035 -42.0523 -68.3794 815.857 294.937 -74.5049 223.593 -1079.57 PRESSAVG: 2145900 507.267 -110.804 68.7268 -110.804 658.456 62.0502 80.7504 53.8171 -1231.07 GPRESSAVG: 2145900 507.439 -104.37 71.4205 -108.052 653.817 60.4119 81.9655 55.4091 -1225.66 ENERGY: 2145900 6442.3744 12174.2109 5036.8948 256.8146 -113305.6214 1132.7818 0.7864 0.0000 35317.3635 -52944.3950 309.4288 -88261.7585 -52758.9077 309.1389 -12004.0611 159.3355 455409.2481 -21.7832 -21.4670 SMD 2146000 -23.4763 -2.74577 -15.5915 0 0 -34.0806 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2146000 -12128.4 -122.531 91.6554 -122.531 -11403.6 -78.8504 105.418 -84.2879 -13640.9 GPRESSURE: 2146000 346.752 -400.398 11.8916 -207.285 872.685 -40.6405 82.7932 -55.1661 -1330.7 PRESSAVG: 2146000 466.475 -59.8549 119.184 -59.8549 697.495 93.5193 134.83 86.2281 -1171.96 GPRESSAVG: 2146000 461.327 -62.2293 116.438 -69.556 703.041 98.752 138.242 92.7527 -1166.3 TIMING: 2146000 CPU: 49935.2, 0.0233278/step Wall: 49935.2, 0.0233278/step, 24.9737 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2146000 6434.7749 12327.7402 5076.4946 262.9696 -113589.8975 1275.8260 1.8079 0.0000 35403.9645 -52806.3198 310.1875 -88210.2843 -52622.4071 310.0180 -12390.9827 -37.0869 454732.4643 -2.6640 -0.6454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2146000 WRITING COORDINATES TO DCD FILE AT STEP 2146000 WRITING COORDINATES TO RESTART FILE AT STEP 2146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2146000 FINISHED WRITING RESTART VELOCITIES SMD 2146100 -23.6429 -2.65996 -15.2997 0 0 -54.4198 PRESSURE: 2146100 -11880.9 -29.3104 52.8898 -29.3104 -11840.1 278.874 56.2197 278.294 -12948.5 GPRESSURE: 2146100 219.411 -120.639 93.6968 -183.64 581.512 151.079 180.69 269.8 -1004.47 PRESSAVG: 2146100 556.506 -21.8225 158.875 -21.8225 595.256 68.8976 170.789 66.6484 -1134.36 GPRESSAVG: 2146100 564.433 -32.0283 156.9 -13.3237 592.319 63.7741 167.683 61.3941 -1134.96 ENERGY: 2146100 6469.4954 12328.5820 5079.3502 247.2320 -113325.0718 1045.2102 1.3751 0.0000 35322.5763 -52831.2507 309.4744 -88153.8270 -52648.3219 310.6719 -12223.2040 -67.8477 455436.3740 5.8019 7.2640 SMD 2146200 -23.8157 -2.63864 -15.1877 0 0 -62.2765 PRESSURE: 2146200 -11487.8 -117.067 72.2581 -117.067 -11417.6 464.47 70.8638 456.299 -12680.4 GPRESSURE: 2146200 860.387 -89.0021 253.202 -67.5524 1059.72 287.147 91.825 234.035 -434.391 PRESSAVG: 2146200 369.936 21.6406 116.137 21.6406 642.591 45.7227 119.632 43.0747 -1080.53 GPRESSAVG: 2146200 380.183 34.006 125.86 22.5848 641.645 40.6575 119.921 36.2976 -1080.99 ENERGY: 2146200 6397.4525 12306.8124 5091.5990 250.4845 -113444.4071 1271.6627 0.9146 0.0000 35287.4773 -52838.0040 309.1669 -88125.4813 -52650.0556 310.0921 -11861.9494 495.2385 454261.3746 -22.6672 -19.7199 SMD 2146300 -23.002 -3.03391 -15.0882 0 0 -69.2578 PRESSURE: 2146300 -12011.7 -289.616 452.072 -289.616 -11759.1 388.029 455.648 370.741 -13978.8 GPRESSURE: 2146300 512.696 -114.907 475.089 -243.397 764.78 441.055 503.367 270.592 -1567.49 PRESSAVG: 2146300 538.831 37.1356 201.909 37.1356 580.762 98.5762 202.903 83.6118 -1059.73 GPRESSAVG: 2146300 536.46 38.7731 193.463 39.4495 579.262 92.9389 201.826 89.4751 -1065.61 ENERGY: 2146300 6544.7454 12194.1249 5038.2172 239.7445 -113232.0973 1079.1511 0.9133 0.0000 35299.6430 -52835.5577 309.2735 -88135.2008 -52648.4232 309.8635 -12583.2061 -96.6728 454895.1110 19.9546 16.7054 SMD 2146400 -23.0034 -3.33124 -15.2767 0 0 -56.2281 PRESSURE: 2146400 -12602.1 -120.226 210.716 -120.226 -12732.6 424.027 227.071 415.441 -13686.2 GPRESSURE: 2146400 -137.021 -113.526 174.57 -152.481 -411.124 426.37 159.368 270.856 -1578.86 PRESSAVG: 2146400 532.923 23.6501 199.631 23.6501 658.312 225.576 206.103 211.232 -1131.87 GPRESSAVG: 2146400 525.819 18.1147 194.739 26.0491 657.908 244.157 201.276 203.856 -1130.59 ENERGY: 2146400 6556.3606 12332.3195 5088.6159 252.4263 -112985.1244 919.9718 1.7393 0.0000 35031.2361 -52802.4548 306.9219 -87833.6910 -52620.9995 309.9897 -13007.0012 -709.0000 455448.9608 19.7876 17.7135 SMD 2146500 -23.8669 -3.82754 -14.9572 0 0 -78.5006 PRESSURE: 2146500 -12189.2 128.157 14.5003 128.157 -11762.1 167.458 20.1071 164.994 -12849.2 GPRESSURE: 2146500 345.3 340.007 67.3379 272.884 435.496 -63.048 119.391 33.6241 -672.35 PRESSAVG: 2146500 486.568 71.8945 223.335 71.8945 560.421 107.827 235.69 100.611 -1091.67 GPRESSAVG: 2146500 488.988 79.6122 225.787 60.6748 563.403 103.056 237.669 101.76 -1099.58 ENERGY: 2146500 6428.5343 12278.4619 5087.7903 255.2002 -113524.7654 1258.6495 1.7037 0.0000 35333.1741 -52881.2513 309.5673 -88214.4254 -52692.1881 309.6986 -12266.8181 36.1487 454280.4929 -14.8944 -15.7300 SMD 2146600 -24.3911 -3.36529 -14.8653 0 0 -84.955 PRESSURE: 2146600 -11506.1 -329.544 269.398 -329.544 -11678 423.593 273.767 425.671 -12798.7 GPRESSURE: 2146600 1052.7 -235.159 103.839 -366.177 584.827 215.114 181.174 249.499 -810.325 PRESSAVG: 2146600 555.226 -14.198 268.525 -14.198 535.036 118.083 275.169 118.259 -1056.79 GPRESSAVG: 2146600 547.78 -28.3813 262.152 -16.2556 535.616 109.936 282.684 127.27 -1053.9 ENERGY: 2146600 6414.6646 12212.1831 5064.5888 256.0995 -113248.0788 1225.6380 0.9587 0.0000 35157.2131 -52916.7330 308.0256 -88073.9461 -52727.6300 310.3475 -11994.2788 275.7337 454229.6032 11.1568 9.8316 SMD 2146700 -24.0619 -2.67739 -15.1787 0 0 -63.2444 PRESSURE: 2146700 -11813.7 -260.623 47.7513 -260.623 -12255.5 -147.282 41.5983 -144.182 -13016.1 GPRESSURE: 2146700 301.372 -289.61 14.1658 -161.383 95.7182 -57.7144 143.311 -187.361 -1026.2 PRESSAVG: 2146700 509.51 2.20055 72.5945 2.20055 607.14 133.453 70.0318 136.64 -1141.35 GPRESSAVG: 2146700 511.047 11.6306 70.2313 -10.0227 605.16 135.945 59.6977 137.229 -1137.06 ENERGY: 2146700 6453.8176 12258.3174 5101.3632 277.0102 -113258.5784 1047.2859 0.4980 0.0000 35234.9380 -52885.3482 308.7066 -88120.2861 -52691.7471 309.1629 -12361.7488 -209.7033 455475.7168 -8.2338 -6.9504 SMD 2146800 -23.3482 -2.64107 -15.4195 0 0 -46.5851 PRESSURE: 2146800 -11346.2 -519.165 -155.655 -519.165 -11522.5 -28.4235 -153.472 -20.2431 -13059.1 GPRESSURE: 2146800 755.592 -451.389 -200.269 -262.698 760.065 -94.5627 79.8199 -95.237 -875.4 PRESSAVG: 2146800 638.884 8.48065 137.355 8.48065 558.6 6.04395 134.522 11.3543 -1146.25 GPRESSAVG: 2146800 644.67 1.93531 148.66 21.7645 565.871 13.1627 132.647 16.4111 -1141.18 ENERGY: 2146800 6345.3790 12246.1394 5056.3657 254.5167 -113510.3498 1322.1902 0.9724 0.0000 35463.1537 -52821.6328 310.7061 -88284.7865 -52634.5115 309.9513 -11975.9250 213.4191 454813.0822 17.0788 23.1198 SMD 2146900 -22.9703 -2.74303 -15.8139 0 0 -19.2526 PRESSURE: 2146900 -11631.4 -3.13331 -6.95742 -3.13331 -12060.8 200.342 -14.7743 210.672 -12998.8 GPRESSURE: 2146900 714.761 69.4491 -100.895 -119.499 57.5786 28.9009 -42.0455 -28.6048 -983.711 PRESSAVG: 2146900 614.43 -62.201 114.829 -62.201 580.169 -0.831444 109.223 10.0698 -1134.63 GPRESSAVG: 2146900 619.872 -65.1313 111.075 -62.5798 574.593 -4.49075 110.305 10.594 -1138.51 ENERGY: 2146900 6410.1036 12321.3855 5085.0140 245.4009 -113360.7014 1172.7671 2.3097 0.0000 35292.5374 -52831.1833 309.2113 -88123.7207 -52645.9656 310.4532 -12230.2980 -70.4571 454847.1811 19.9908 18.6516 SMD 2147000 -22.6572 -2.94085 -15.6546 0 0 -30.3935 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2147000 -11910.4 453.811 -15.3232 453.811 -11310.9 -113.511 -15.3553 -108.646 -12138.4 GPRESSURE: 2147000 631.291 60.5075 -154.251 88.7209 956.861 -41.6941 -43.2499 26.737 -70.0808 PRESSAVG: 2147000 505.187 -30.0298 64.9854 -30.0298 453.061 33.1343 62.5177 42.24 -951.429 GPRESSAVG: 2147000 496.505 -19.6007 68.957 -25.1341 452.418 36.4224 59.2979 37.5789 -951.276 TIMING: 2147000 CPU: 49958.4, 0.0231715/step Wall: 49958.4, 0.0231715/step, 24.7999 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2147000 6381.3056 12310.7413 5057.1891 252.0717 -113448.6734 1279.1282 2.1764 0.0000 35323.5213 -52842.5398 309.4827 -88166.0611 -52657.2201 310.0387 -11786.5871 506.0237 454167.4059 2.2732 -0.7843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2147000 WRITING COORDINATES TO DCD FILE AT STEP 2147000 WRITING COORDINATES TO RESTART FILE AT STEP 2147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2147000 FINISHED WRITING RESTART VELOCITIES SMD 2147100 -22.9145 -3.13754 -15.3085 0 0 -54.5074 PRESSURE: 2147100 -11930.7 125.418 572.333 125.418 -11493.1 101.385 571.486 94.4101 -13245.3 GPRESSURE: 2147100 509.974 -36.6852 396.847 -91.3974 437.519 193.979 197.775 -8.34008 -1174.34 PRESSAVG: 2147100 429.45 -16.9063 147.746 -16.9063 484.379 -43.3242 148.468 -42.5387 -927.465 GPRESSAVG: 2147100 429.708 -16.7172 145.789 -16.6438 487.357 -40.2307 154.738 -43.3259 -931.996 ENERGY: 2147100 6348.3415 12244.1072 5060.2013 267.3836 -112899.5054 798.4581 1.5807 0.0000 35243.4356 -52935.9974 308.7811 -88179.4330 -52757.5030 309.2776 -12223.0172 -75.6158 455258.8648 -4.5456 -4.9768 SMD 2147200 -23.5917 -3.22645 -15.2801 0 0 -56.5456 PRESSURE: 2147200 -11357.5 106.438 124.778 106.438 -11758.3 424.945 124.351 416.069 -12580.1 GPRESSURE: 2147200 1256.61 -45.6256 -22.8389 -45.2241 792.684 242.957 56.5759 271.907 -200.815 PRESSAVG: 2147200 543.706 -41.8417 161.366 -41.8417 439.651 136.18 160.923 130.384 -964.971 GPRESSAVG: 2147200 541.916 -41.9779 164.5 -45.2165 435.678 132.804 155.981 134.923 -962.979 ENERGY: 2147200 6374.8339 12157.3123 4977.8041 243.5200 -113580.4031 1334.2430 1.2709 0.0000 35481.9787 -53009.4402 310.8710 -88491.4189 -52823.7462 309.6434 -11898.6137 616.1592 453558.6631 6.1285 4.8716 SMD 2147300 -24.2706 -3.33756 -14.8959 0 0 -83.311 PRESSURE: 2147300 -11681.3 -111.955 197.549 -111.955 -12157.1 165.1 190.841 159.391 -12720.8 GPRESSURE: 2147300 471.284 41.5298 128.674 -3.61706 144.189 -35.4033 66.3102 17.3996 -567.832 PRESSAVG: 2147300 532.115 -101.447 68.1573 -101.447 411.895 116.419 66.4405 107.816 -883.911 GPRESSAVG: 2147300 537.339 -91.7553 68.9631 -100.774 416.271 119.746 60.4086 93.6169 -887.431 ENERGY: 2147300 6358.7551 12229.0479 5067.9484 232.2776 -113474.6788 1178.7767 1.1776 0.0000 35409.6085 -52997.0870 310.2370 -88406.6954 -52811.0149 310.3599 -12186.4014 15.8803 454348.2169 20.0332 22.0595 SMD 2147400 -24.6792 -3.60236 -14.7502 0 0 -93.5077 PRESSURE: 2147400 -12141.5 -181.72 126.311 -181.72 -11885.4 -52.9653 116.726 -51.5882 -13135.4 GPRESSURE: 2147400 -38.851 -27.8284 200.639 -55.4183 133.425 4.66908 268.841 210.438 -1450.22 PRESSAVG: 2147400 569.446 -19.1098 31.7565 -19.1098 403.594 151.691 23.0457 149.418 -958.906 GPRESSAVG: 2147400 569.26 -14.4439 38.0708 -9.1832 406.769 141.506 36.8461 153.714 -961.791 ENERGY: 2147400 6400.5343 12288.0316 5063.8784 257.8587 -113178.7283 891.3596 0.9878 0.0000 35239.0648 -53037.0130 308.7428 -88276.0779 -52851.1293 310.0676 -12387.4473 -451.8836 455353.3937 4.7111 4.7459 SMD 2147500 -24.4157 -3.61723 -15.064 0 0 -71.7687 PRESSURE: 2147500 -11612.2 -199.15 39.5371 -199.15 -11700.4 -35.0396 42.0665 -26.6004 -12534.5 GPRESSURE: 2147500 857.338 -215.562 231.521 -137.715 501.134 3.96644 223.149 -54.7772 -646.67 PRESSAVG: 2147500 592.077 -72.4083 109.276 -72.4083 433.941 28.2239 108.357 33.2643 -950.527 GPRESSAVG: 2147500 599.853 -94.9318 110.49 -75.1047 433.108 36.2076 111.513 38.492 -955.803 ENERGY: 2147500 6333.7742 12275.3843 5051.4428 238.3402 -113402.1066 1028.6539 0.9016 0.0000 35419.7954 -53053.8142 310.3262 -88473.6096 -52867.6317 309.3036 -11948.9961 237.2674 454814.8552 25.1639 25.7197 SMD 2147600 -24.2545 -3.47725 -15.1977 0 0 -62.5531 PRESSURE: 2147600 -12080.6 98.3426 -119.877 98.3426 -11602.1 151.886 -119.154 164.696 -12832.7 GPRESSURE: 2147600 233.697 212.146 73.5287 127.444 620.669 29.672 -128.167 -29.1043 -955.39 PRESSAVG: 2147600 507.78 -87.3829 185.972 -87.3829 501.985 82.473 188.759 94.0637 -1041.93 GPRESSAVG: 2147600 506.019 -84.3106 172.906 -94.9707 497.434 80.1332 183.351 89.5141 -1033.62 ENERGY: 2147600 6437.7039 12195.2677 5071.7946 240.7342 -113361.9868 1190.3836 1.4944 0.0000 35244.5915 -52980.0169 308.7912 -88224.6085 -52795.5702 309.3219 -12171.7863 -33.6750 455519.9428 -10.7223 -10.0547 SMD 2147700 -23.9068 -3.85339 -14.9698 0 0 -78.4539 PRESSURE: 2147700 -11664.5 41.8846 215.388 41.8846 -11993.5 36.8774 209.539 45.968 -12992.3 GPRESSURE: 2147700 781.728 17.8877 189.294 23.716 214.504 -68.4543 35.7822 -149.011 -1086.42 PRESSAVG: 2147700 529.466 14.9465 154.7 14.9465 424.206 50.0567 151.813 59.1126 -941.811 GPRESSAVG: 2147700 524.043 10.1772 149.649 14.9079 421.043 49.8915 147.893 62.9771 -933.135 ENERGY: 2147700 6405.2535 12195.1681 5059.9364 248.8141 -113373.5295 1089.8364 2.0394 0.0000 35311.3617 -53061.1199 309.3762 -88372.4816 -52870.3022 309.2009 -12216.7604 -30.0615 455393.4332 3.9535 3.9838 SMD 2147800 -24.0655 -3.76685 -15.056 0 0 -72.538 PRESSURE: 2147800 -12458.2 -165.696 -53.3015 -165.696 -12149.9 -96.1102 -65.543 -87.1935 -13300.6 GPRESSURE: 2147800 154.287 -208.371 -5.72998 -59.954 112.632 -122.494 158.038 -71.9877 -1153.27 PRESSAVG: 2147800 610.632 -3.18654 102.066 -3.18654 403.02 81.9141 87.8316 90.5193 -978.595 GPRESSAVG: 2147800 611.233 9.04587 108.036 1.00097 414.445 80.0286 95.574 88.0109 -983.872 ENERGY: 2147800 6367.4892 12322.0502 5013.4529 256.1197 -113465.3517 1051.7138 1.7501 0.0000 35442.0122 -53010.7636 310.5209 -88452.7758 -52830.8095 310.2160 -12636.2245 -295.4502 455763.2241 11.6860 13.9354 SMD 2147900 -24.129 -3.45886 -15.0509 0 0 -72.9567 PRESSURE: 2147900 -12698.2 -64.4771 -14.75 -64.4771 -11879.1 193.867 -19.2569 210.013 -13851.7 GPRESSURE: 2147900 188.935 47.9462 96.3101 -20.0682 412.226 191.943 21.7408 268.196 -1489.5 PRESSAVG: 2147900 486.177 -58.6177 125.353 -58.6177 459.16 136.947 116.525 150.579 -1031.55 GPRESSAVG: 2147900 493.47 -58.89 122.857 -70.2833 444.137 136.292 109.756 148.76 -1031.44 ENERGY: 2147900 6459.3320 12347.2396 5048.1150 242.4018 -113567.4376 1191.4326 2.8077 0.0000 35189.0408 -53087.0681 308.3045 -88276.1089 -52898.5966 309.8580 -12809.6775 -296.1115 455366.8504 -28.7390 -31.2766 SMD 2148000 -24.0248 -3.2635 -15.3021 0 0 -55.5776 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2148000 -11311.6 483.849 140.326 483.849 -10728.6 49.0416 137.347 65.3534 -12838.3 GPRESSURE: 2148000 1153.22 277.284 236.521 97.7244 1160.51 -117.692 93.4459 57.5607 -456.804 PRESSAVG: 2148000 467.388 54.2908 237.755 54.2908 471.964 2.3147 229.977 22.0951 -1000.69 GPRESSAVG: 2148000 454.7 60.6906 244.005 50.6664 472.69 13.4114 222.67 21.923 -1001.55 TIMING: 2148000 CPU: 49981.6, 0.0231844/step Wall: 49981.6, 0.0231844/step, 24.8073 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2148000 6418.3123 12347.9540 5046.8816 248.8687 -113410.4207 1270.0421 1.6291 0.0000 35141.9435 -52934.7894 307.8919 -88076.7329 -52749.4043 309.7870 -11626.1563 618.9747 455478.0228 -20.4449 -24.7184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2148000 WRITING COORDINATES TO DCD FILE AT STEP 2148000 WRITING COORDINATES TO RESTART FILE AT STEP 2148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2148000 FINISHED WRITING RESTART VELOCITIES SMD 2148100 -23.9352 -3.55123 -15.8911 0 0 -14.7192 PRESSURE: 2148100 -12275.3 382.263 87.5067 382.263 -11656.9 408.022 84.4247 423.189 -13299.4 GPRESSURE: 2148100 266.355 -105.53 96.6579 -66.8676 165.718 144.889 163.705 79.8945 -1308.09 PRESSAVG: 2148100 475.575 105.937 213.07 105.937 534.073 117.631 211.339 134.045 -974.459 GPRESSAVG: 2148100 480.361 90.3931 208.679 119.929 542.83 94.4871 223.691 139.603 -975.482 ENERGY: 2148100 6385.2271 12285.3074 5027.1607 252.1981 -113186.6986 861.6760 2.1282 0.0000 35452.7267 -52920.2744 310.6147 -88373.0011 -52732.1494 309.7268 -12410.5090 -292.0049 455937.0698 11.7296 15.9030 SMD 2148200 -23.7452 -3.86444 -16.2848 0 -0 12.5629 PRESSURE: 2148200 -11214.7 -168.91 366.662 -168.91 -11570.5 236.979 356.43 245.915 -12975.8 GPRESSURE: 2148200 1029.68 -201.779 218.052 -118.234 576.252 194.376 302.753 10.6292 -947.907 PRESSAVG: 2148200 489.022 101.276 162.039 101.276 390.818 65.4959 151.989 77.6068 -985.828 GPRESSAVG: 2148200 486.322 108.621 163.792 93.0398 391.134 66.5857 151.115 78.2801 -988.923 ENERGY: 2148200 6369.8144 12177.5285 5101.7914 243.8474 -113352.0304 1068.7795 1.8921 0.0000 35482.3356 -52906.0414 310.8742 -88388.3771 -52722.9877 309.6722 -11920.3218 219.3417 456194.1245 -35.3294 -37.1559 LDB: ============= START OF LOAD BALANCING ============== 50030.6 LDB: ============== END OF LOAD BALANCING =============== 50030.6 SMD 2148300 -23.4981 -3.67753 -16.6344 0 -0 36.7835 PRESSURE: 2148300 -12008 227.903 183.097 227.903 -11701 238.68 179.183 239.774 -13154.7 GPRESSURE: 2148300 330.098 190.543 10.1119 242.07 225.826 145.145 -11.49 391.178 -1280.06 PRESSAVG: 2148300 628.389 105.237 148.315 105.237 467.456 82.5645 140.272 91.7077 -1033.99 GPRESSAVG: 2148300 628.973 107.885 153.288 107.877 468.406 94.4934 130.077 91.0984 -1035.49 ENERGY: 2148300 6388.4160 12255.9178 5038.4700 244.0217 -113257.4461 1067.8724 1.7385 0.0000 35292.3157 -52968.6941 309.2093 -88261.0098 -52782.4171 310.5739 -12287.8827 -241.3775 455740.1814 20.6189 20.6300 LDB: ============= START OF LOAD BALANCING ============== 50032.9 LDB: TIME 50032.9 LOAD: AVG 1.55192 MAX 1.61038 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26855 LDB: TIME 50032.9 LOAD: AVG 1.55192 MAX 1.61038 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26855 LDB: ============== END OF LOAD BALANCING =============== 50032.9 SMD 2148400 -23.5534 -3.16921 -16.7088 0 -0 41.8846 PRESSURE: 2148400 -11612.8 331.439 385.525 331.439 -12132.2 132.435 378.721 132.886 -13111 GPRESSURE: 2148400 389.194 43.8303 138.39 178.21 214.607 114.793 123.951 96.843 -1129.85 PRESSAVG: 2148400 624.303 66.121 116.929 66.121 376.241 150.484 111.961 152.164 -1102.06 GPRESSAVG: 2148400 629.235 58.5145 113.725 67.4754 373.85 152.953 118.311 151.297 -1098.15 ENERGY: 2148400 6380.0120 12156.3397 5012.0799 253.6499 -113078.7544 898.9042 1.2719 0.0000 35374.0317 -53002.4652 309.9253 -88376.4969 -52817.3492 309.3263 -12285.3109 -175.3502 455976.7878 -33.8381 -31.6871 SMD 2148500 -23.6122 -2.9103 -15.7854 0 0 -22.3465 PRESSURE: 2148500 -11742 -53.2876 615.214 -53.2876 -12269.6 -214.339 613.704 -202.389 -13156.9 GPRESSURE: 2148500 672.412 -162.6 217.344 102.203 284.923 -211.992 300.837 -6.26429 -1040.72 PRESSAVG: 2148500 671.73 48.7505 100.952 48.7505 420.865 -2.68644 94.9401 2.52826 -1024.48 GPRESSAVG: 2148500 667.914 50.4106 104.413 54.1401 419.817 -3.76449 93.4422 6.51869 -1011.77 ENERGY: 2148500 6429.3657 12182.6591 5026.6618 265.4127 -112992.0541 923.5970 0.9539 0.0000 35152.1410 -53011.2628 307.9812 -88163.4038 -52826.4275 308.9506 -12389.5081 -27.7964 456205.4736 22.7055 25.3207 SMD 2148600 -23.7827 -3.15901 -15.0925 0 0 -70.5525 PRESSURE: 2148600 -11836.3 -176.885 338.866 -176.885 -12208.5 -488.782 355.525 -480.147 -13318.6 GPRESSURE: 2148600 512.62 -15.7898 157.524 -0.935203 162.178 -220.421 269.354 -222.773 -1080.2 PRESSAVG: 2148600 649.695 -8.14688 249.382 -8.14688 294.174 -39.2871 259.591 -27.0028 -904.634 GPRESSAVG: 2148600 650.447 -7.8877 248.49 -13.2067 290.469 -44.11 264.373 -33.1689 -911.607 ENERGY: 2148600 6443.9272 12270.6789 5072.4695 254.8477 -113321.9258 1111.3894 0.7405 0.0000 35239.9399 -52927.9327 308.7504 -88167.8726 -52746.1605 309.2208 -12454.4935 -135.1351 456892.8911 13.0786 9.7697 SMD 2148700 -23.7496 -3.31786 -15.0524 0 0 -73.4137 PRESSURE: 2148700 -11584.9 -172.773 344.857 -172.773 -11368.4 78.3406 357.946 83.1743 -12648.3 GPRESSURE: 2148700 648.386 49.4521 464.937 -20.2107 506.869 137.556 345.334 -26.2043 -640.382 PRESSAVG: 2148700 586.46 2.31795 247.462 2.31795 386.544 10.3711 260.84 21.2367 -962.696 GPRESSAVG: 2148700 584.743 11.0822 242.852 -2.25505 393.946 5.82429 256.965 34.7208 -974.476 ENERGY: 2148700 6412.4894 12306.5141 5035.6733 245.5693 -113297.5111 1230.4465 0.3475 0.0000 35069.0320 -52997.4388 307.2530 -88066.4708 -52813.0139 309.4530 -11867.1855 171.6244 456477.3683 3.4359 1.4045 SMD 2148800 -23.8739 -3.87962 -15.0749 0 0 -71.9194 PRESSURE: 2148800 -11510.1 -95.6901 345.877 -95.6901 -12061.8 327.076 350.826 335.343 -13018.7 GPRESSURE: 2148800 689.589 5.56305 278.679 69.15 196.342 88.5897 273.529 142.489 -1169.45 PRESSAVG: 2148800 640.861 -20.8083 139.179 -20.8083 315.735 48.5564 146.891 53.9364 -976.04 GPRESSAVG: 2148800 637.717 -22.3085 142.439 -12.9333 313.44 59.7286 142.83 46.6392 -967.813 ENERGY: 2148800 6502.4195 12156.0006 5029.8370 238.3691 -113281.2802 1240.4284 0.5091 0.0000 35121.3043 -52992.4121 307.7110 -88113.7164 -52812.0721 308.5411 -12196.8412 -94.5053 456412.0592 -6.4811 -5.5521 SMD 2148900 -23.6067 -3.88396 -15.2495 0 0 -59.8535 PRESSURE: 2148900 -11388.5 -489.058 246.988 -489.058 -12140.4 20.3635 246.057 31.8654 -13312.9 GPRESSURE: 2148900 607.253 -94.6897 403.416 -126.166 377.117 -113.343 230.989 -20.2827 -1305.41 PRESSAVG: 2148900 712.243 -5.61307 200.537 -5.61307 286.918 23.0407 204.415 34.7247 -993.895 GPRESSAVG: 2148900 722.278 -10.6263 193.015 -5.84545 287.686 18.0321 209.546 40.313 -991.109 ENERGY: 2148900 6430.0889 12210.5622 5080.0319 238.9866 -113172.8851 1141.3422 0.9005 0.0000 35132.8000 -52938.1727 307.8117 -88070.9727 -52751.0730 308.4515 -12280.6078 -107.0125 455725.9592 1.7554 6.2851 SMD 2149000 -23.9349 -3.494 -15.6982 0 0 -28.7476 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2149000 -11535.4 30.6458 110.769 30.6458 -12521.1 45.4929 99.3273 49.4097 -13256.7 GPRESSURE: 2149000 728.316 29.8101 42.8757 166.993 -12.8181 -44.267 165.48 57.8239 -1230.45 PRESSAVG: 2149000 657.222 -61.4171 180.554 -61.4171 284.252 -58.3861 173.548 -51.9111 -1001.88 GPRESSAVG: 2149000 655.508 -54.7636 181.857 -70.9491 282.289 -58.5824 171.56 -50.2721 -1003.21 TIMING: 2149000 CPU: 50004.8, 0.0231911/step Wall: 50004.8, 0.0231911/step, 24.8081 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2149000 6434.9421 12337.3718 5027.0807 264.6182 -113249.2428 1121.1474 1.4222 0.0000 35028.6424 -53034.0179 306.8992 -88062.6603 -52849.4275 308.8237 -12437.7046 -171.6492 456626.8686 -20.1344 -21.8040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2149000 WRITING COORDINATES TO DCD FILE AT STEP 2149000 WRITING COORDINATES TO RESTART FILE AT STEP 2149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2149000 FINISHED WRITING RESTART VELOCITIES SMD 2149100 -24.0953 -3.80884 -15.6696 0 0 -30.8051 PRESSURE: 2149100 -11700.8 73.9635 242.235 73.9635 -11810.7 -15.9114 238.576 -7.28582 -13165.1 GPRESSURE: 2149100 543.474 155.756 38.0881 106.4 551.395 -165.749 14.6621 -40.1892 -1139.41 PRESSAVG: 2149100 600.199 142.797 159.591 142.797 352.427 135.336 155.862 138.704 -976.22 GPRESSAVG: 2149100 597.539 131.4 165.072 151.684 348.574 137.861 152.495 134.566 -974.408 ENERGY: 2149100 6369.1177 12131.9448 5018.4729 253.8789 -113337.5919 1254.3910 1.6231 0.0000 35348.7011 -52959.4624 309.7033 -88308.1635 -52774.8008 309.0337 -12225.5519 -14.8481 455964.8656 -7.8645 -9.4313 SMD 2149200 -24.2532 -3.63996 -15.0584 0 0 -73.3434 PRESSURE: 2149200 -11597.7 106.678 372.931 106.678 -11738.5 293.732 369.503 287.407 -12843.6 GPRESSURE: 2149200 583.689 142.327 122.586 -34.2308 329.854 361.83 137.818 420.073 -888.802 PRESSAVG: 2149200 701.37 61.6532 150.001 61.6532 313.454 119.469 145.802 123.84 -992.851 GPRESSAVG: 2149200 696.134 60.4889 147.632 53.3734 317.097 121.614 149.636 114.794 -999.002 ENERGY: 2149200 6355.0995 12256.2331 5037.5748 249.0580 -113410.7452 1115.7989 1.0075 0.0000 35420.7707 -52975.2029 310.3348 -88395.9736 -52787.9129 309.8892 -12059.9332 8.2469 455987.5202 7.3243 4.7433 SMD 2149300 -24.0691 -3.17555 -15.1122 0 0 -69.6726 PRESSURE: 2149300 -10999.3 -32.3219 -8.09012 -32.3219 -11449 405.767 -15.5639 397.811 -13254.8 GPRESSURE: 2149300 1064.69 15.5118 -59.1679 -6.06603 741.971 385.372 36.9848 387.638 -1111.89 PRESSAVG: 2149300 657.63 19.0657 153.135 19.0657 265.679 99.8595 147.076 92.5696 -981.565 GPRESSAVG: 2149300 657.409 28.3063 146.382 15.2485 272.291 96.9416 156.632 93.4939 -982.597 ENERGY: 2149300 6333.9821 12210.2977 5092.5850 257.4720 -113439.0253 1375.5464 1.1805 0.0000 35180.3428 -52987.6189 308.2283 -88167.9617 -52804.8500 309.6345 -11901.0381 231.5929 456050.1031 -19.4187 -17.6323 SMD 2149400 -24.0852 -2.85897 -15.3256 0 0 -54.9131 PRESSURE: 2149400 -11394.1 385.334 743.516 385.334 -12106.3 326.6 738.425 320.228 -13367.5 GPRESSURE: 2149400 434.225 166.612 537.616 219.945 49.4576 308.128 452.098 174.136 -1410.14 PRESSAVG: 2149400 766.557 45.1056 153.481 45.1056 287.987 144.831 149.262 141.583 -1015.47 GPRESSAVG: 2149400 760.092 43.0834 162.372 56.2239 282.92 142.813 139.9 129.788 -1009.92 ENERGY: 2149400 6378.1857 12125.0064 5046.4880 243.4323 -113146.5432 1093.7892 0.9541 0.0000 35247.8035 -53010.8840 308.8193 -88258.6875 -52827.6730 309.2013 -12289.3091 -308.8181 456369.1924 13.0232 11.0317 SMD 2149500 -23.8184 -2.85118 -15.5856 0 0 -36.918 PRESSURE: 2149500 -11110.4 66.0684 536.002 66.0684 -11902.8 137.279 536.367 134.538 -12666.3 GPRESSURE: 2149500 779.953 -98.42 344.223 -2.41799 175.073 53.5072 154.157 -120.921 -747.829 PRESSAVG: 2149500 763.254 -11.4018 236.088 -11.4018 298.357 175.099 235.426 166.527 -1109.74 GPRESSAVG: 2149500 776.06 -16.0937 229.179 -16.8054 295.372 182.313 236.957 180.204 -1113.54 ENERGY: 2149500 6360.6225 12115.1958 5092.9051 251.8150 -113135.9377 1072.5464 0.7280 0.0000 35180.5309 -53061.5939 308.2299 -88242.1248 -52869.6087 308.7035 -11893.1943 69.0659 456786.7996 -16.0441 -14.0369 SMD 2149600 -23.2743 -2.89438 -16.0524 0 0 -4.55619 PRESSURE: 2149600 -11028.7 40.7121 -29.8629 40.7121 -12081.5 386.82 -27.9622 387.315 -13171.9 GPRESSURE: 2149600 897.335 -129.531 -3.66586 -11.1729 177.911 185.636 64.7852 132.906 -1033.32 PRESSAVG: 2149600 717.631 8.5275 127.808 8.5275 279.572 136.561 126.942 136.303 -950.323 GPRESSAVG: 2149600 712.973 13.0843 132.032 5.57222 294.766 119.901 130.797 129.903 -946.593 ENERGY: 2149600 6428.4704 12076.1612 5083.2956 254.2712 -113069.5400 1048.9562 0.6999 0.0000 35026.1349 -53151.5505 306.8772 -88177.6854 -52967.5110 308.6217 -12094.0200 13.9745 456681.6364 15.6264 20.3818 SMD 2149700 -23.1521 -3.44332 -16.3405 0 -0 15.389 PRESSURE: 2149700 -12271.6 44.0244 353.36 44.0244 -12478 293.689 350.571 298.07 -13284 GPRESSURE: 2149700 136.144 -64.8422 226.367 -218.158 -32.0602 344.973 137.455 269.605 -1092.17 PRESSAVG: 2149700 704.799 69.7283 91.4379 69.7283 386.198 75.2971 93.2678 77.4953 -1040.29 GPRESSAVG: 2149700 707.964 73.0548 88.1344 76.5103 375.47 93.8501 92.5352 72.995 -1035.91 ENERGY: 2149700 6340.5473 12174.1636 5012.4602 247.1024 -113074.7915 1220.4660 0.3494 0.0000 34922.9481 -53156.7545 305.9732 -88079.7026 -52970.8237 307.5296 -12677.8695 -329.3610 456278.7561 16.9027 15.8403 SMD 2149800 -23.3648 -3.98192 -16.4237 0 -0 21.1037 PRESSURE: 2149800 -11415.2 -82.2992 3.47249 -82.2992 -11888.1 -64.6313 8.94802 -58.049 -13090 GPRESSURE: 2149800 933.578 -217.392 159.144 -16.6846 628.83 248.42 -41.8733 112.236 -824.632 PRESSAVG: 2149800 654.352 -40.7055 197.36 -40.7055 317.485 33.3581 197.633 39.0939 -985.344 GPRESSAVG: 2149800 654.499 -30.8395 188.53 -44.3143 322.371 23.7585 192.834 58.579 -993.793 ENERGY: 2149800 6348.5656 12283.8395 5022.4339 247.6506 -113408.3807 1196.2137 0.8553 0.0000 35064.8967 -53243.9254 307.2168 -88308.8221 -53065.1542 308.1744 -12131.0870 245.9254 456301.6101 -4.5021 -5.6411 SMD 2149900 -22.9386 -4.20787 -16.2461 0 -0 8.69117 PRESSURE: 2149900 -12030.5 151.501 80.5824 151.501 -11633.3 -388.112 90.7644 -378.344 -13100.2 GPRESSURE: 2149900 431.994 130.008 -17.1307 194.814 558.572 -2.01335 149.662 -290.902 -905.378 PRESSAVG: 2149900 594.251 -79.9566 162.784 -79.9566 472.86 89.0703 173.734 101.304 -1102.4 GPRESSAVG: 2149900 599.41 -89.0683 173.442 -74.8696 464.554 89.6513 168.459 101.007 -1101.89 ENERGY: 2149900 6349.9126 12154.4848 5005.0227 256.4738 -113444.5355 1412.5431 1.3112 0.0000 35083.9152 -53180.8719 307.3834 -88264.7871 -53001.5149 307.7583 -12254.6385 28.3959 456237.9457 -11.7619 -12.6419 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2150000 -23.8875 -3.74035 -16.6198 0 -0 34.5856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2150000 -11548.6 -230.144 479.732 -230.144 -11406.2 -148.993 471.279 -147.552 -13604.8 GPRESSURE: 2150000 613.299 -257.995 222.806 -149.103 457.814 -85.4744 305.828 -98.0601 -1315.39 PRESSAVG: 2150000 572.82 -36.4949 258.243 -36.4949 459.102 -42.0265 260.328 -37.1164 -1089.98 GPRESSAVG: 2150000 562.659 -36.9848 258.606 -37.3565 457.317 -36.5433 269.179 -61.1843 -1088.47 TIMING: 2150000 CPU: 50028, 0.0232327/step Wall: 50028, 0.0232327/step, 24.8461 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2150000 6248.7409 12211.6228 5078.9074 242.1642 -113411.3169 1263.9464 0.3809 0.0000 35142.2796 -53223.2747 307.8948 -88365.5543 -53032.9518 308.3259 -12186.5358 -81.4251 455729.5089 -19.3526 -22.8318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2150000 WRITING COORDINATES TO DCD FILE AT STEP 2150000 WRITING COORDINATES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART VELOCITIES SMD 2150100 -24.2764 -2.92041 -16.776 0 -0 45.3674 PRESSURE: 2150100 -11516.6 -64.0177 -86.312 -64.0177 -11707.1 39.0636 -90.4691 40.9794 -13208.3 GPRESSURE: 2150100 709.949 -89.8751 -97.8628 95.9614 460.686 -107.356 47.5513 41.771 -898.79 PRESSAVG: 2150100 649.674 -147.093 263.882 -147.093 487.218 38.047 257.17 39.8616 -1046.11 GPRESSAVG: 2150100 647.372 -146.999 256.923 -150.887 488.14 30.1524 255.453 62.027 -1045.39 ENERGY: 2150100 6431.6313 12149.0856 5085.9276 252.2440 -113332.1616 1099.3305 0.5275 0.0000 35146.6985 -53166.7165 307.9335 -88313.4151 -52984.3156 308.4319 -12144.0308 90.6147 456257.8011 30.2592 30.0392 SMD 2150200 -23.5611 -2.62502 -16.5755 0 -0 31.3702 PRESSURE: 2150200 -11821.8 -544.945 62.1226 -544.945 -11421.1 -14.6566 65.8716 -7.79475 -13172.5 GPRESSURE: 2150200 248.909 -311.238 101.711 -342.293 725.119 176.101 -12.9538 -185.676 -975.267 PRESSAVG: 2150200 525.063 -155.385 197.145 -155.385 461.122 -48.84 198.795 -43.3814 -961.034 GPRESSAVG: 2150200 537.252 -159.875 197.596 -151.354 466.183 -43.5164 200.293 -45.64 -967.212 ENERGY: 2150200 6303.1514 12212.9666 5064.4594 236.3321 -113335.2652 1201.4889 0.3213 0.0000 35216.3468 -53100.1986 308.5437 -88316.5453 -52913.1152 308.2845 -12138.4528 -0.4130 455304.0527 8.3837 12.0745 SMD 2150300 -22.8846 -2.70912 -16.2787 0 -0 10.6798 PRESSURE: 2150300 -11880.4 -321.959 425.415 -321.959 -12052.6 -343.034 419.509 -316.523 -12893.8 GPRESSURE: 2150300 575.363 -274.132 444.822 -149.798 194.345 -100.085 266.985 -34.2587 -771.156 PRESSAVG: 2150300 615.523 -162.339 240.306 -162.339 361.135 -26.2202 239.815 -8.87081 -966.778 GPRESSAVG: 2150300 607.372 -159.236 248.286 -168.188 360.591 -31.68 237.578 -15.2962 -961.714 ENERGY: 2150300 6324.0373 12166.3335 5107.3258 269.2823 -113462.5624 1199.3563 1.8533 0.0000 35267.5569 -53126.8170 308.9924 -88394.3739 -52947.8627 308.6583 -12275.5993 -0.4829 456126.0377 3.2932 2.0832 SMD 2150400 -22.4948 -2.93234 -16.0837 0 0 -2.93852 PRESSURE: 2150400 -11201.5 -119.904 453.058 -119.904 -11854.2 -437.062 453.989 -406.4 -12563.9 GPRESSURE: 2150400 1019.16 3.49221 237.02 20.8317 679.757 -166.881 194.447 -233.657 -363.934 PRESSAVG: 2150400 668.1 -156.779 171.213 -156.779 322.791 -25.5812 173.398 2.92633 -1071.63 GPRESSAVG: 2150400 676.946 -153.469 169.072 -161.287 319.975 -26.1324 169.945 10.332 -1073.25 ENERGY: 2150400 6373.6306 12271.2530 5047.6420 267.2274 -113755.6821 1478.9438 1.9471 0.0000 35128.6950 -53186.3433 307.7758 -88315.0383 -53006.8822 308.9080 -11873.2230 444.9945 455623.3575 -26.9133 -25.4438 SMD 2150500 -22.8675 -2.89487 -15.9478 0 0 -12.4491 PRESSURE: 2150500 -11742.2 -385.116 255.146 -385.116 -12240.1 -103.666 249.045 -80.4658 -13564.8 GPRESSURE: 2150500 526.652 -157.173 29.0418 -157.332 224.958 -34.8848 -99.6783 -168.174 -1513.6 PRESSAVG: 2150500 669.197 -105.204 82.5592 -105.204 457.81 -96.9246 78.6971 -70.8432 -1105.91 GPRESSAVG: 2150500 665.031 -102.088 78.7832 -89.3413 458.472 -92.8096 90.9339 -76.9953 -1104.95 ENERGY: 2150500 6420.0096 12289.5757 4953.4717 252.2610 -113516.0745 1194.1916 1.4270 0.0000 35266.4984 -53138.6395 308.9831 -88405.1379 -52952.6916 308.9357 -12515.7099 -253.9978 456263.5029 7.0337 6.1853 SMD 2150600 -22.8214 -2.55976 -15.8345 0 0 -20.3939 PRESSURE: 2150600 -11408.9 -222.514 300.049 -222.514 -11430 -26.3627 293.839 -10.7126 -12655.3 GPRESSURE: 2150600 974.486 44.2625 156.295 -193.558 613.67 -0.322619 35.6315 26.1444 -709.315 PRESSAVG: 2150600 589.062 -142.203 274.16 -142.203 368.443 -107.494 266.069 -89.5731 -1055.96 GPRESSAVG: 2150600 587.73 -151.961 276.837 -145.15 360.4 -106.847 254.676 -96.4671 -1058.64 ENERGY: 2150600 6244.2891 12270.4747 5080.4810 258.5425 -113409.3868 1204.5519 0.7139 0.0000 35240.5442 -53109.7895 308.7557 -88350.3337 -52925.5942 309.2692 -11831.3944 292.9470 456618.6772 -32.8174 -36.8356 SMD 2150700 -22.9352 -2.66672 -16.1779 0 -0 3.40099 PRESSURE: 2150700 -11308 -130.817 193.552 -130.817 -11898.3 -57.8289 188.869 -47.8138 -12565.2 GPRESSURE: 2150700 679.668 -60.2028 164.459 -51.3693 177.606 41.8362 122.278 -2.1039 -834.793 PRESSAVG: 2150700 626.458 -121.705 194.657 -121.705 335.52 -108.179 190.695 -96.8999 -1025.55 GPRESSAVG: 2150700 627.409 -121.807 195.992 -126.268 335.72 -112.182 189.953 -88.065 -1021.26 ENERGY: 2150700 6277.6033 12302.5561 5044.5001 239.8563 -113707.0858 1455.9756 0.3011 0.0000 35276.2793 -53110.0139 309.0688 -88386.2932 -52926.6135 308.5472 -11923.8574 7.4940 456297.9676 -21.1897 -19.3777 SMD 2150800 -23.7858 -2.64637 -16.6826 0 -0 38.392 PRESSURE: 2150800 -11344.9 161.743 357.633 161.743 -11600.7 -231.379 352.587 -229.473 -12787.3 GPRESSURE: 2150800 895.387 298.654 322.318 106.908 454.858 -244.889 298.232 -175.02 -857.197 PRESSAVG: 2150800 640.154 13.8006 35.4186 13.8006 427.208 -135.546 29.6765 -128.873 -1105.03 GPRESSAVG: 2150800 635.821 22.2405 31.2741 10.1342 435.887 -130.635 41.4348 -124.547 -1103.51 ENERGY: 2150800 6205.8695 12277.3165 5114.0490 250.9599 -113414.1286 1319.1085 0.1924 0.0000 35199.9336 -53046.6993 308.3999 -88246.6328 -52861.5258 308.5187 -11910.9784 164.3491 456051.9062 -12.5576 -10.6009 SMD 2150900 -23.9329 -2.5866 -17.0902 0 -0 66.6437 PRESSURE: 2150900 -12512.2 194.953 345.362 194.953 -11801.7 -8.55414 335.616 -7.90216 -13079.1 GPRESSURE: 2150900 83.0783 217.086 187.366 151.478 329.671 -153.31 289.332 -28.5223 -1123.24 PRESSAVG: 2150900 503.864 -14.7799 208.498 -14.7799 547.281 -66.235 199.601 -64.0957 -1007.53 GPRESSAVG: 2150900 507.787 -17.3362 209.891 -4.31043 543.84 -65.0036 188.116 -71.475 -1011.3 ENERGY: 2150900 6214.1164 12244.8902 5070.7863 260.3642 -113071.5906 963.8284 1.2061 0.0000 35228.2180 -53088.1809 308.6477 -88316.3989 -52896.9315 308.8191 -12464.3152 -236.8313 455777.5592 14.5383 13.4413 SMD 2151000 -23.387 -2.81165 -17.2385 0 -0 76.8805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2151000 -11838 84.2791 480.381 84.2791 -11469.1 -271.487 465.339 -278.693 -13124.6 GPRESSURE: 2151000 440.316 77.4558 324.719 44.5845 526.792 -93.3726 240.073 -77.9764 -1197.93 PRESSAVG: 2151000 484.605 -70.6512 105.992 -70.6512 519.985 -147.053 91.7586 -153.839 -982.072 GPRESSAVG: 2151000 479.519 -64.1745 114.549 -69.1284 517.197 -151.743 89.3264 -144.549 -969.726 TIMING: 2151000 CPU: 50051.2, 0.0231911/step Wall: 50051.2, 0.0231911/step, 24.7951 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2151000 6400.7143 12282.5032 5057.0296 244.1508 -113464.8818 1192.1054 1.8659 0.0000 35166.8205 -53119.6921 308.1098 -88286.5126 -52938.6205 308.1507 -12143.8861 -76.9417 455655.5729 7.5056 8.9968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2151000 WRITING COORDINATES TO DCD FILE AT STEP 2151000 WRITING COORDINATES TO RESTART FILE AT STEP 2151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2151000 FINISHED WRITING RESTART VELOCITIES SMD 2151100 -23.3278 -3.23823 -17.2062 0 -0 74.5623 PRESSURE: 2151100 -12024.4 76.3676 159.872 76.3676 -11746.5 -267.751 148.093 -283.127 -13359.9 GPRESSURE: 2151100 379.305 28.3945 131.423 124.832 291.094 15.4074 4.36235 13.0287 -1450.71 PRESSAVG: 2151100 589.428 -46.7892 146.655 -46.7892 458.641 -79.3504 133.058 -87.8788 -1051.9 GPRESSAVG: 2151100 590.867 -60.3797 138.408 -49.7664 459.263 -82.5439 137.245 -81.5586 -1053.1 ENERGY: 2151100 6338.0670 12273.9940 5075.0841 249.6724 -113249.6935 1115.7817 2.3829 0.0000 35104.6405 -53090.0708 307.5650 -88194.7113 -52914.1593 308.3784 -12376.9518 -260.1031 456465.7646 -1.2759 -0.9912 SMD 2151200 -23.5764 -3.30275 -16.801 0 -0 46.3416 PRESSURE: 2151200 -11675.3 -736.86 -64.6173 -736.86 -11098.6 -410.235 -80.8338 -420.259 -12647.4 GPRESSURE: 2151200 1040.95 -381.942 -34.0475 -565.962 1241.67 -263.502 16.2839 -266.345 -428.233 PRESSAVG: 2151200 581.185 -197.593 130.679 -197.593 356.528 -64.687 116.212 -78.8998 -1090.85 GPRESSAVG: 2151200 585.354 -182.177 134.522 -201.429 357.534 -56.019 127.659 -93.401 -1099.03 ENERGY: 2151200 6225.8180 12290.5769 5113.8051 256.8828 -113895.8074 1643.1272 2.2541 0.0000 35230.9617 -53132.3817 308.6718 -88363.3435 -52949.3413 309.0992 -11807.1107 618.1315 455024.1413 -51.0470 -52.0467 SMD 2151300 -23.4673 -3.53431 -16.7097 0 -0 39.9312 PRESSURE: 2151300 -12244.6 -270.639 20.2357 -270.639 -13263.7 211.415 -0.419749 205.218 -13428 GPRESSURE: 2151300 -49.3708 -64.8251 124.591 -174.67 -733.128 115.306 201.644 93.3163 -1391.04 PRESSAVG: 2151300 638.663 -168.475 288.035 -168.475 419.461 -100.693 269.515 -108.272 -894.838 GPRESSAVG: 2151300 637.041 -177.903 282.712 -161.599 420.24 -100.679 270.347 -108.79 -898.069 ENERGY: 2151300 6266.0322 12296.1042 5100.3202 262.8363 -113246.2281 1110.1271 1.8623 0.0000 35167.6082 -53041.3376 308.1167 -88208.9458 -52852.0539 309.4838 -12978.7880 -724.5140 456282.8876 54.4284 53.0711 SMD 2151400 -23.4621 -3.75136 -16.8953 0 -0 52.7526 PRESSURE: 2151400 -11479.5 -183.572 313.599 -183.572 -11386.2 148.049 284.772 137.179 -13191.5 GPRESSURE: 2151400 650.384 -195.647 232.219 -71.438 677.586 149.485 182.472 34.18 -1042.08 PRESSAVG: 2151400 636.318 -194.825 181.118 -194.825 367.745 -15.1361 157.246 -22.273 -1035.83 GPRESSAVG: 2151400 635.189 -200.619 184.274 -207.183 366.322 -25.6817 144.453 -26.1984 -1034.17 ENERGY: 2151400 6304.2575 12237.8488 5061.5225 237.9010 -113274.1634 1210.5722 2.1785 0.0000 35076.1130 -53143.7698 307.3151 -88219.8828 -52957.5395 308.5165 -12019.0849 95.2957 455882.2181 -10.5890 -10.8865 SMD 2151500 -23.0455 -3.28289 -16.7957 0 -0 45.7643 PRESSURE: 2151500 -11470.9 -91.9165 127.789 -91.9165 -11723.8 -38.7895 107.551 -45.1003 -13358.4 GPRESSURE: 2151500 938.454 -84.4576 21.3355 -171.064 678.553 28.641 204.711 -6.72082 -1168.66 PRESSAVG: 2151500 671.862 -185.913 203.387 -185.913 368.767 -27.7464 177.188 -34.9512 -1018.3 GPRESSAVG: 2151500 672.647 -180.137 199.351 -181.747 369.524 -16.8464 170.245 -35.0662 -1012.97 ENERGY: 2151500 6324.0005 12251.6731 5066.9441 249.9329 -113273.9161 1170.1763 1.6632 0.0000 35105.6426 -53103.8834 307.5738 -88209.5261 -52919.2176 308.8187 -12184.3907 149.4495 455864.4189 7.4442 9.7320 SMD 2151600 -22.9342 -3.54625 -17.182 0 -0 72.5371 PRESSURE: 2151600 -11208.8 -148.399 136.448 -148.399 -11778.1 8.36736 103.184 7.18314 -13525.3 GPRESSURE: 2151600 833.18 -38.2718 23.0535 -157.321 512.113 -74.0062 128.379 -15.25 -1427.22 PRESSAVG: 2151600 739.73 -176.812 84.1531 -176.812 379.296 1.99076 60.021 -2.88594 -1093.78 GPRESSAVG: 2151600 740.497 -186.775 94.5168 -158.778 376.16 -3.65139 62.6917 -0.67926 -1098.77 ENERGY: 2151600 6281.2213 12197.4276 5039.9509 252.9927 -112759.4167 866.3816 2.1090 0.0000 34984.1339 -53135.1999 306.5092 -88119.3338 -52950.2936 308.1330 -12170.7625 -27.3097 456722.0213 8.4164 5.9626 SMD 2151700 -22.7022 -3.90081 -16.9613 0 -0 57.1343 PRESSURE: 2151700 -10932.4 -121.781 159.36 -121.781 -12171.2 91.7752 121.139 94.8205 -13503.8 GPRESSURE: 2151700 1292.55 -138.742 -203.413 -149.103 176.28 226.911 -20.7582 158.154 -1244.31 PRESSAVG: 2151700 755.79 -102.249 153.099 -102.249 409.537 -31.8356 114.275 -30.0473 -1096.65 GPRESSAVG: 2151700 751.822 -100.168 149.707 -111.229 420.415 -35.8137 122.989 -23.5495 -1102.67 ENERGY: 2151700 6369.6383 12236.9677 5068.8148 260.5119 -113328.6682 1112.1805 2.4976 0.0000 35220.1711 -53057.8863 308.5772 -88278.0574 -52879.3989 308.4816 -12202.4705 74.8374 455880.5259 22.8925 23.1901 SMD 2151800 -23.2877 -3.74245 -16.3218 0 -0 12.6307 PRESSURE: 2151800 -11912.4 264.14 -58.7968 264.14 -11788.9 -397.184 -81.3525 -402.988 -13604.6 GPRESSURE: 2151800 553.614 45.1518 -145.011 68.9366 285.412 -6.75707 -28.8267 -159.845 -1475.59 PRESSAVG: 2151800 634.144 -53.6423 117.878 -53.6423 442.254 -129.366 86.4285 -129.084 -1087.47 GPRESSAVG: 2151800 635.872 -59.7337 110.513 -65.8141 432.719 -120.724 79.3405 -126.716 -1077.34 ENERGY: 2151800 6355.0127 12276.7942 5084.8914 256.0436 -113108.0022 911.9593 1.5100 0.0000 35079.4718 -53142.3193 307.3445 -88221.7911 -52959.7468 308.5291 -12435.3197 -212.1896 456024.2747 -3.6906 -2.9177 SMD 2151900 -23.6871 -3.63735 -15.8691 0 0 -18.8884 PRESSURE: 2151900 -11161.3 562.468 -132.833 562.468 -11337.9 -6.41861 -136.502 -11.2608 -13398.4 GPRESSURE: 2151900 977.533 162.524 52.1854 170.047 840.726 -54.3033 3.92657 -65.9615 -1250.78 PRESSAVG: 2151900 632.954 7.44804 183.949 7.44804 599.078 45.3537 173.187 39.3265 -1259.67 GPRESSAVG: 2151900 632.181 11.0812 200.569 11.0641 596.626 47.5036 164.544 34.3348 -1262.4 ENERGY: 2151900 6379.2540 12237.9529 5037.1199 245.5134 -113743.7738 1420.4462 0.3875 0.0000 35373.0405 -53050.0593 309.9166 -88423.0998 -52867.9661 309.4540 -11965.8478 189.1600 455275.5432 -9.2133 -11.1985 SMD 2152000 -23.992 -3.68019 -15.6045 0 0 -37.3461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2152000 -11419.5 -166.806 -75.9976 -166.806 -11691.1 -99.0046 -88.5397 -114.947 -13496.2 GPRESSURE: 2152000 892.008 -193.909 -53.9435 -405.373 433.833 -179.052 45.6926 -66.0496 -1147.89 PRESSAVG: 2152000 681.098 73.5132 56.2477 73.5132 532.031 -37.559 50.0391 -52.7102 -1130.64 GPRESSAVG: 2152000 676.527 80.9101 45.5189 70.1772 542.118 -47.4598 68.4911 -36.2402 -1130.95 TIMING: 2152000 CPU: 50074.4, 0.0231471/step Wall: 50074.4, 0.0231471/step, 24.7417 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2152000 6356.4331 12104.9160 5121.9246 264.7530 -113402.7936 1317.1282 1.0262 0.0000 35144.4942 -53092.1183 307.9142 -88236.6124 -52904.5969 309.5212 -12202.2683 59.3159 455984.4799 27.4969 29.2305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2152000 WRITING COORDINATES TO DCD FILE AT STEP 2152000 WRITING COORDINATES TO RESTART FILE AT STEP 2152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2152000 FINISHED WRITING RESTART VELOCITIES SMD 2152100 -24.1475 -3.57062 -15.5168 0 0 -43.5061 PRESSURE: 2152100 -12204.5 131.623 86.581 131.623 -11838.3 -433.14 78.1342 -452.848 -13643.1 GPRESSURE: 2152100 432.681 86.8345 321.924 -1.82753 276.646 -145.589 117.749 -338.73 -1124.3 PRESSAVG: 2152100 718.752 -48.8522 61.1117 -48.8522 489.302 -70.9007 52.3293 -86.6714 -1240.32 GPRESSAVG: 2152100 729.939 -56.0819 67.6208 -42.148 483.676 -70.2274 48.0057 -105.097 -1228.52 ENERGY: 2152100 6404.6035 12184.2306 5044.3721 242.1429 -113692.9463 1353.2961 1.0375 0.0000 35296.1515 -53167.1120 309.2429 -88463.2635 -52984.6666 309.2387 -12561.9333 -138.3241 455647.5824 -10.7539 -4.9680 SMD 2152200 -24.3298 -3.1812 -15.5315 0 0 -42.5529 PRESSURE: 2152200 -11849.1 366.641 -69.3223 366.641 -11353.6 -425.785 -79.6605 -441.884 -13463.9 GPRESSURE: 2152200 555.417 242.53 62.8162 208.817 678.144 -313.505 -29.0927 -113.966 -1150.48 PRESSAVG: 2152200 780.919 63.3304 142.045 63.3304 394.9 -108.233 133.441 -125.601 -1088.81 GPRESSAVG: 2152200 770.511 72.2024 141.643 52.8218 401.133 -95.1753 129.072 -127.093 -1092.38 ENERGY: 2152200 6336.2208 12218.1166 5125.4346 250.7570 -113714.7647 1427.2976 1.0264 0.0000 35186.1679 -53169.7438 308.2793 -88355.9117 -52988.5178 308.2437 -12222.2036 27.6932 455577.2543 29.0021 26.4210 LDB: ============= START OF LOAD BALANCING ============== 50123.4 LDB: ============== END OF LOAD BALANCING =============== 50123.4 SMD 2152300 -24.0073 -2.82276 -15.8271 0 0 -22.0866 PRESSURE: 2152300 -11562.4 140.742 56.2142 140.742 -11235.7 30.9275 50.5748 24.275 -13639.9 GPRESSURE: 2152300 708.729 136.004 266.911 26.4757 580.783 211.259 17.3898 67.578 -1564.97 PRESSAVG: 2152300 730.178 -91.4253 172.506 -91.4253 471.133 -30.9987 163.861 -46.188 -1252.59 GPRESSAVG: 2152300 730.341 -89.0309 170.286 -86.1049 470.045 -38.345 160.968 -49.7141 -1263.75 ENERGY: 2152300 6364.4746 12412.1459 5042.3401 270.1258 -113587.1991 1215.7766 0.8572 0.0000 35103.9437 -53177.5353 307.5589 -88281.4790 -52994.7790 308.7020 -12145.9918 -91.8187 455031.2737 -17.0940 -21.1218 LDB: ============= START OF LOAD BALANCING ============== 50125.7 LDB: TIME 50125.7 LOAD: AVG 1.53715 MAX 1.58499 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25283 LDB: TIME 50125.7 LOAD: AVG 1.53715 MAX 1.58499 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25283 LDB: ============== END OF LOAD BALANCING =============== 50125.7 SMD 2152400 -23.8309 -2.71668 -16.1638 0 -0 1.24004 PRESSURE: 2152400 -11308.4 63.2098 -85.6753 63.2098 -11529.3 -320.941 -89.6168 -321.361 -13521.4 GPRESSURE: 2152400 1075.53 44.2004 207.385 99.4337 495.343 -225.395 27.7682 -131.022 -1275.29 PRESSAVG: 2152400 794.882 46.3246 190.559 46.3246 468.067 -74.7759 183.465 -76.5684 -1214.66 GPRESSAVG: 2152400 802.656 43.2723 184.836 53.2628 466.956 -83.6088 187.062 -68.5281 -1212.05 ENERGY: 2152400 6400.1253 12304.5190 5052.9861 237.4998 -113594.7780 1270.1946 1.1287 0.0000 35106.9436 -53221.3808 307.5852 -88328.3244 -53037.6011 309.3807 -12119.6601 98.5283 454592.2730 16.0976 19.1880 SMD 2152500 -23.6554 -2.68281 -16.1959 0 -0 3.39945 PRESSURE: 2152500 -11581.4 -50.5166 -293.021 -50.5166 -12193.1 -5.7616 -294.06 8.34536 -13824.9 GPRESSURE: 2152500 317.586 85.5105 -207.894 81.0242 96.897 106.868 -169.166 101.476 -1630.91 PRESSAVG: 2152500 848.699 55.3031 98.6843 55.3031 381.116 -6.89058 94.8491 0.86356 -1228.82 GPRESSAVG: 2152500 838.501 73.0197 95.4733 47.5133 380.991 -4.80084 95.5497 11.3917 -1221.11 ENERGY: 2152500 6423.8001 12283.0293 5058.2877 237.6017 -113601.3625 1211.7192 0.9355 0.0000 35129.5528 -53256.4362 307.7833 -88385.9891 -53070.8232 308.9638 -12533.1234 -405.4751 455882.9213 0.3328 -0.5390 SMD 2152600 -23.5199 -2.74967 -15.9504 0 0 -13.726 PRESSURE: 2152600 -10866.1 -220.614 -75.6916 -220.614 -11756.2 -172.831 -89.261 -149.962 -13496.2 GPRESSURE: 2152600 1224.52 -152.301 15.9053 60.1189 628.781 -168.545 51.537 -28.7636 -1142.1 PRESSAVG: 2152600 785.278 58.3616 79.7652 58.3616 379.37 -15.7199 73.957 0.174572 -1124.66 GPRESSAVG: 2152600 789.605 42.877 83.4657 62.3871 375.808 -13.9158 73.7644 -6.77032 -1116.53 ENERGY: 2152600 6407.2553 12259.8338 5048.4411 229.9327 -113901.0912 1469.3682 2.2846 0.0000 35160.6887 -53323.2869 308.0561 -88483.9756 -53142.2788 309.2294 -12039.5061 237.0678 454910.4205 13.3294 16.2938 SMD 2152700 -23.277 -3.00465 -15.971 0 0 -12.3668 PRESSURE: 2152700 -11326.9 179.88 94.8855 179.88 -11209.8 19.6678 99.3781 39.289 -13282.4 GPRESSURE: 2152700 847.061 196.121 7.46701 141.798 832.781 -70.8338 78.2551 -60.723 -1031.41 PRESSAVG: 2152700 669.14 -13.7169 135.789 -13.7169 478.958 -60.9134 129.923 -39.1776 -1221.93 GPRESSAVG: 2152700 675.503 -12.6556 132.967 -12.9948 476.35 -63.0725 129.59 -46.1881 -1231.11 ENERGY: 2152700 6349.5157 12152.3176 5051.7499 238.6307 -113591.6315 1354.2731 1.5841 0.0000 35235.0717 -53208.4887 308.7078 -88443.5603 -53027.5124 309.0586 -11939.7104 216.1429 456394.6786 -24.6110 -26.4175 SMD 2152800 -23.6996 -3.07625 -16.2121 0 -0 4.31302 PRESSURE: 2152800 -11868 -307.23 463.815 -307.23 -11726.9 33.1972 465.911 35.9416 -13624.3 GPRESSURE: 2152800 479.127 -294.499 271.645 -211.138 419.18 175.247 298.427 32.8108 -1177.29 PRESSAVG: 2152800 545.421 -54.7204 108.953 -54.7204 600.266 -51.9389 112.978 -40.8527 -1234.09 GPRESSAVG: 2152800 551.197 -57.4634 109.687 -58.2983 600.839 -47.8039 104.803 -39.9502 -1229.94 ENERGY: 2152800 6402.7532 12170.7146 5002.6420 243.8766 -113483.6568 1355.4903 0.8870 0.0000 35135.6507 -53171.6423 307.8367 -88307.2930 -52986.4463 308.6352 -12406.4402 -92.9952 455436.3691 -29.4682 -25.9681 SMD 2152900 -24.1322 -3.08562 -16.4975 0 -0 24.0751 PRESSURE: 2152900 -11777.5 -70.707 222.175 -70.707 -12126.5 -351.577 209.431 -341.496 -13720 GPRESSURE: 2152900 822.258 -201.647 15.6416 -63.891 370.664 -489.548 99.1797 -199.271 -1212.59 PRESSAVG: 2152900 651.892 -57.0644 22.0816 -57.0644 453.6 -83.7686 18.736 -77.4937 -1106.55 GPRESSAVG: 2152900 642.619 -43.5321 26.122 -54.8144 456.109 -93.3487 42.8568 -64.6916 -1113.6 ENERGY: 2152900 6408.0791 12175.4743 5094.7642 234.4609 -113418.2748 935.1804 0.7955 0.0000 35440.1396 -53129.3809 310.5045 -88569.5205 -52945.9930 308.7797 -12541.3458 -6.5577 454412.8078 -0.3537 -4.9565 SMD 2153000 -24.5958 -3.23619 -16.5032 0 -0 24.4014 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2153000 -11792.8 -353.71 98.2984 -353.71 -11954.9 -180.886 93.74 -159.713 -13543.7 GPRESSURE: 2153000 722.947 -129.379 103.397 -290.064 304.975 29.9017 80.2075 76.4053 -1125.62 PRESSAVG: 2153000 714.829 -106.227 88.3296 -106.227 449.112 -116.329 81.177 -98.2144 -1075.39 GPRESSAVG: 2153000 713.356 -120.979 84.9286 -102.9 458.424 -110.102 60.701 -100.583 -1081.88 TIMING: 2153000 CPU: 50097.7, 0.0233047/step Wall: 50097.7, 0.0233047/step, 24.9036 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2153000 6343.0468 12185.2723 5042.0118 246.9265 -113586.1668 1194.9128 1.2962 0.0000 35393.6988 -53179.0016 310.0976 -88572.7004 -52992.9425 308.9465 -12430.4496 -32.5663 454961.9325 29.5185 29.9675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2153000 WRITING COORDINATES TO DCD FILE AT STEP 2153000 WRITING COORDINATES TO RESTART FILE AT STEP 2153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2153000 FINISHED WRITING RESTART VELOCITIES SMD 2153100 -24.6501 -2.95116 -16.7391 0 -0 40.7241 PRESSURE: 2153100 -11942.7 -139.219 284.863 -139.219 -11677.5 32.1045 270.753 55.6913 -13614.5 GPRESSURE: 2153100 285.66 10.6288 310.38 -79.3577 382.381 160.418 365.628 200.375 -1334.45 PRESSAVG: 2153100 711.881 10.9727 137.048 10.9727 479.047 -0.746189 131.492 25.8148 -1204.51 GPRESSAVG: 2153100 708.83 13.6386 141.833 8.01174 470.151 -1.31092 136.185 29.6025 -1198.28 ENERGY: 2153100 6291.3344 12215.3711 5099.4939 240.1464 -113664.4892 1321.1519 1.5586 0.0000 35226.9366 -53268.4963 308.6365 -88495.4330 -53074.7197 308.7489 -12411.5382 -222.1376 456008.5254 -4.5287 -6.4332 SMD 2153200 -24.5148 -2.17225 -16.7064 0 -0 38.3812 PRESSURE: 2153200 -12227.5 63.4992 -90.7545 63.4992 -11927 -16.4325 -89.3423 -11.238 -13120.3 GPRESSURE: 2153200 224.107 165.384 -56.3614 193.667 373.892 43.1849 -69.9997 -40.5137 -1264.51 PRESSAVG: 2153200 592.962 -33.808 216.138 -33.808 511.637 25.9685 204.016 42.7257 -1136.68 GPRESSAVG: 2153200 599.728 -32.1304 207.916 -38.8065 502.798 22.6733 199.792 40.1902 -1133.84 ENERGY: 2153200 6403.2587 12149.4450 5093.9004 246.9826 -113368.1591 1187.0333 1.3247 0.0000 35098.1359 -53188.0786 307.5080 -88286.2144 -53004.1871 308.2838 -12424.9191 -222.1716 456499.6831 -10.6922 -10.4399 SMD 2153300 -23.8427 -2.41648 -16.519 0 -0 25.2902 PRESSURE: 2153300 -11180.4 -158.111 391.534 -158.111 -11347.1 75.2687 375 83.0527 -13142 GPRESSURE: 2153300 1224.56 -245.932 243.152 -17.7346 713.408 260.171 137.044 -19.8661 -1093.95 PRESSAVG: 2153300 693.425 3.45422 180.608 3.45422 416.747 -80.8976 165.906 -71.2884 -1120.38 GPRESSAVG: 2153300 696.47 3.66361 189.955 7.09016 427.418 -75.2081 164.626 -77.729 -1125.76 ENERGY: 2153300 6409.4453 12152.2262 5051.5870 242.9814 -113791.2305 1472.9153 2.0817 0.0000 35329.7380 -53130.2555 309.5372 -88459.9936 -52943.3222 308.3931 -11889.8354 281.3414 455788.5700 -3.4017 -0.6232 SMD 2153400 -23.4995 -3.24773 -15.9747 0 0 -12.5932 PRESSURE: 2153400 -11625.8 -128.969 390.364 -128.969 -11566.7 -26.041 385.581 -12.8008 -12820.1 GPRESSURE: 2153400 684.426 -52.6291 170.162 -50.1455 243.008 23.6272 235.499 -100.197 -780.059 PRESSAVG: 2153400 749.026 -146.191 202.397 -146.191 431.929 -67.8396 190.13 -55.2234 -1177.14 GPRESSAVG: 2153400 739.892 -141.859 190.653 -151.596 426.294 -70.4896 186.59 -53.9713 -1171.25 ENERGY: 2153400 6355.4195 12261.3166 5074.7974 226.2868 -113608.4812 1333.0544 1.3892 0.0000 35191.7023 -53164.5149 308.3278 -88356.2172 -52977.1284 308.6809 -12004.1829 49.1249 456002.6818 1.2726 -1.6866 SMD 2153500 -24.1189 -3.38154 -15.9472 0 0 -14.5737 PRESSURE: 2153500 -11655.6 75.4393 708.878 75.4393 -11837.8 -168.193 704.577 -154.648 -13584.3 GPRESSURE: 2153500 687.813 250.663 290.963 214.791 137.904 123.153 429.884 -153.006 -1313.98 PRESSAVG: 2153500 675.022 53.0378 304.192 53.0378 375.256 -23.8928 299.282 -10.7594 -1035.6 GPRESSAVG: 2153500 674.149 52.8431 301.807 59.7816 382.653 -16.7202 300.063 -7.92001 -1038.42 ENERGY: 2153500 6347.9224 12127.1925 5072.3034 235.2291 -113296.3402 1063.3465 1.6057 0.0000 35267.5064 -53181.2341 308.9920 -88448.7405 -52998.2499 308.6202 -12359.2145 -162.7550 456364.4193 4.8921 6.1286 SMD 2153600 -24.2114 -3.03428 -16.4168 0 -0 17.9839 PRESSURE: 2153600 -11321.6 276.331 793.549 276.331 -11149.6 -442.025 791.487 -430.281 -13024.5 GPRESSURE: 2153600 1017.68 217.361 524.328 188.489 825.179 -269.81 452.433 -549.415 -819.11 PRESSAVG: 2153600 677.222 -29.6958 288.112 -29.6958 454.096 -204.511 284.003 -190.099 -1151.4 GPRESSAVG: 2153600 677.398 -31.5404 293.607 -25.1558 458.071 -201.095 288.907 -199.765 -1146.77 ENERGY: 2153600 6373.4991 12315.6466 5012.0948 237.1614 -114076.0911 1708.6348 0.6276 0.0000 35255.8825 -53172.5443 308.8901 -88428.4268 -52988.1084 308.7645 -11831.8827 341.2508 454829.9226 -6.6931 -3.7657 SMD 2153700 -24.1639 -2.88132 -16.7008 0 -0 37.643 PRESSURE: 2153700 -11390.6 -159.205 375.753 -159.205 -12055.1 -600.379 364.867 -595.424 -13813.5 GPRESSURE: 2153700 833.033 -137.426 66.2351 -66.0438 413.91 -246.175 214.027 -332.664 -1753.21 PRESSAVG: 2153700 720.684 -117.234 288.314 -117.234 491.079 -119.778 282.891 -110.779 -1105.47 GPRESSAVG: 2153700 725.646 -111.623 290.601 -112.38 485.893 -132.196 280.522 -111.131 -1111.96 ENERGY: 2153700 6424.1575 12189.6629 5028.0528 253.1113 -113178.9893 1080.7319 0.8001 0.0000 34996.9657 -53205.5071 306.6216 -88202.4728 -53025.0622 308.7856 -12419.7508 -168.7558 455718.3978 35.4301 33.1946 SMD 2153800 -23.7388 -3.00558 -16.5596 0 -0 27.7669 PRESSURE: 2153800 -11267.3 -387.959 159.379 -387.959 -11576.7 -418.717 140.254 -414.615 -13189.9 GPRESSURE: 2153800 1069.04 -222.211 49.0001 -115.629 711.287 -112.398 54.4874 -188.704 -1124.18 PRESSAVG: 2153800 770.285 -78.3309 87.1846 -78.3309 517.04 -59.2035 67.7388 -52.9505 -1297.85 GPRESSAVG: 2153800 770.647 -75.9594 78.0326 -89.0493 519.486 -49.2383 69.5109 -47.4089 -1296.24 ENERGY: 2153800 6315.6007 12325.4590 5018.2439 225.9991 -113295.0578 1153.4051 0.7475 0.0000 35034.2327 -53221.3697 306.9482 -88255.6025 -53031.9341 307.6260 -12011.2642 218.7169 455392.6247 -3.5077 -2.0365 SMD 2153900 -23.5365 -2.96493 -16.5882 0 -0 29.6816 PRESSURE: 2153900 -12007.3 -244.045 147.711 -244.045 -12645.5 -402.053 130.64 -395.76 -13900.8 GPRESSURE: 2153900 369.993 -250.318 51.088 -30.5938 -255.187 -363.432 8.73506 -311.691 -2018.34 PRESSAVG: 2153900 700.693 -138.864 124.602 -138.864 466.171 33.933 107.926 37.1972 -1226.19 GPRESSAVG: 2153900 702.211 -148.875 135.762 -128.284 463.241 26.8676 106.04 40.6869 -1230.38 ENERGY: 2153900 6349.6831 12262.1921 5037.0608 245.8472 -113338.8202 1060.1784 1.1983 0.0000 35185.8773 -53196.7829 308.2768 -88382.6602 -53002.8703 307.6008 -12851.2006 -634.5127 457171.7607 -19.7763 -21.6437 SMD 2154000 -23.9879 -2.69213 -16.954 0 -0 55.0278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2154000 -11372.3 159.745 -267.946 159.745 -11449.4 77.8287 -287.393 80.9699 -12784.6 GPRESSURE: 2154000 928.38 313.517 -90.2343 322.206 791.377 164.257 -187.759 219.932 -662.075 PRESSAVG: 2154000 652.783 2.33312 98.0621 2.33312 348.375 8.75541 78.9431 13.4027 -1047.75 GPRESSAVG: 2154000 650.153 -2.87496 103.013 -7.39273 338.877 1.73834 89.824 13.2595 -1040.83 TIMING: 2154000 CPU: 50120.8, 0.0231401/step Wall: 50120.8, 0.0231401/step, 24.7213 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2154000 6383.9937 12271.3693 5116.4472 243.5478 -113763.3341 1358.0917 0.9328 0.0000 35212.1625 -53176.7890 308.5071 -88388.9515 -53000.4993 308.9522 -11868.7708 352.5606 455536.3283 -15.5305 -17.2656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2154000 WRITING COORDINATES TO DCD FILE AT STEP 2154000 WRITING COORDINATES TO RESTART FILE AT STEP 2154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2154000 FINISHED WRITING RESTART VELOCITIES SMD 2154100 -24.3387 -2.55361 -16.9682 0 -0 55.9413 PRESSURE: 2154100 -11475.9 -320.768 81.8611 -320.768 -11383.3 307.671 65.0675 310.33 -12702.8 GPRESSURE: 2154100 822.907 -8.57505 67.7392 -39.8228 705.419 312.021 -10.1077 128.243 -619.543 PRESSAVG: 2154100 695.259 -87.9912 78.4615 -87.9912 340.152 84.8177 61.7043 89.9371 -1118.98 GPRESSAVG: 2154100 685.851 -89.6079 71.9945 -69.8885 350.326 93.8689 48.305 86.6193 -1112.23 ENERGY: 2154100 6316.5329 12277.6920 5031.2514 243.7723 -113559.5340 1309.8209 1.0687 0.0000 35169.2252 -53210.1705 308.1309 -88379.3957 -53030.2012 309.0713 -11853.9935 302.9278 454698.9040 -27.8568 -25.3494 SMD 2154200 -24.5083 -2.39504 -16.5344 0 -0 25.7333 PRESSURE: 2154200 -11865.1 -284.336 7.14319 -284.336 -12165.1 52.8325 -6.95258 51.1843 -13950.3 GPRESSURE: 2154200 529.519 -360.309 42.2764 -111.77 -65.4788 128.454 -6.879 16.2525 -1584.8 PRESSAVG: 2154200 665.376 -59.582 122.136 -59.582 477.196 77.1007 110.238 75.0444 -1083.84 GPRESSAVG: 2154200 677.759 -50.3012 123.84 -79.0666 474.31 78.9822 107.049 76.5382 -1094.56 ENERGY: 2154200 6383.3392 12195.9585 5045.9364 255.9797 -113562.0726 1331.6522 1.4491 0.0000 35078.9720 -53268.7855 307.3401 -88347.7575 -53085.1406 308.0551 -12660.1925 -373.5856 455361.8162 19.5787 19.1696 SMD 2154300 -24.4569 -2.44282 -16.3835 0 -0 15.184 PRESSURE: 2154300 -11554.5 -183.69 268.252 -183.69 -11286.6 49.4086 241.939 44.0641 -12858.7 GPRESSURE: 2154300 784.048 -54.1701 141.036 -78.1302 935.156 63.7299 106.952 -23.2891 -823.423 PRESSAVG: 2154300 785.61 -220.623 13.6977 -220.623 420.926 128.145 -3.48236 120.826 -1150.78 GPRESSAVG: 2154300 785.727 -220.637 11.6271 -206.418 416.062 130.411 7.64624 114.574 -1144.66 ENERGY: 2154300 6426.6916 12130.2486 5073.1079 238.1831 -113563.1293 1364.9271 3.8808 0.0000 35040.5528 -53285.5374 307.0035 -88326.0902 -53104.2079 308.3553 -11899.9418 298.5936 454878.3507 18.5859 19.0432 SMD 2154400 -24.3681 -2.5704 -16.4005 0 -0 16.2898 PRESSURE: 2154400 -11431.3 -215.727 56.2434 -215.727 -12023.1 353.587 42.1757 348.148 -12798.8 GPRESSURE: 2154400 989.516 -70.7039 -109.146 -179.171 156.701 152.245 -128.602 184.607 -1023.38 PRESSAVG: 2154400 626.664 -82.1526 51.9092 -82.1526 321.947 125.428 30.6453 120.705 -1070.18 GPRESSAVG: 2154400 614.781 -78.8179 66.3061 -95.8205 340.251 116.61 23.4835 121.231 -1069.71 ENERGY: 2154400 6360.9243 12227.4690 5030.4747 241.3590 -113469.3728 1155.9850 1.7772 0.0000 35175.8598 -53275.5239 308.1890 -88451.3836 -53091.3642 307.3681 -12084.3868 40.9458 454471.2132 -40.5218 -38.2247 SMD 2154500 -24.4546 -2.71423 -16.9323 0 -0 53.1726 PRESSURE: 2154500 -11934.4 -173.851 -78.3811 -173.851 -11846.1 152.955 -97.125 157.349 -13197.2 GPRESSURE: 2154500 799.856 -98.3699 -233.724 -29.6894 382.915 14.3464 -107.037 61.156 -1156.8 PRESSAVG: 2154500 665.37 -68.3978 -9.40511 -68.3978 408.319 -23.2598 -25.8611 -22.8426 -1055.42 GPRESSAVG: 2154500 669.409 -63.3208 -23.3288 -82.2624 402.716 -7.87574 -12.8012 -22.7285 -1060.67 ENERGY: 2154500 6366.5355 12214.6144 5064.2828 242.3239 -113262.9801 1116.8513 1.6461 0.0000 34962.8207 -53293.9054 306.3225 -88256.7261 -53113.4069 308.2200 -12325.8899 8.6568 455117.9318 6.0899 3.8174 SMD 2154600 -24.5633 -2.58799 -16.7989 0 -0 43.8322 PRESSURE: 2154600 -11499.4 -24.0591 -137.152 -24.0591 -11958.1 -26.9054 -153.538 -25.5804 -12856.8 GPRESSURE: 2154600 902.472 -84.321 -90.2436 44.6579 573.859 -192.963 -78.6133 -116.741 -828.546 PRESSAVG: 2154600 607.412 -84.2227 75.0103 -84.2227 418.289 -15.67 55.5395 -15.5296 -1006.36 GPRESSAVG: 2154600 609.396 -102.528 77.4007 -65.4987 411.729 -27.0726 34.7596 -17.0569 -1006.89 ENERGY: 2154600 6327.0107 12218.8995 5054.7369 231.6693 -113256.5156 1137.0062 1.4130 0.0000 34973.5958 -53312.1842 306.4169 -88285.7800 -53119.1882 307.0670 -12104.7551 215.9282 455945.6165 6.4473 4.7463 SMD 2154700 -24.528 -2.54937 -16.7075 0 -0 37.4114 PRESSURE: 2154700 -11652.1 332.693 179.518 332.693 -12150.7 113.193 156.536 114.251 -13331 GPRESSURE: 2154700 417.191 163.517 141.172 111.528 273.306 155.449 291.444 89.9158 -1262.28 PRESSAVG: 2154700 675.633 -50.3516 99.6644 -50.3516 413.054 3.59625 82.6894 4.10613 -1090.6 GPRESSAVG: 2154700 676.873 -53.2102 94.2076 -45.0904 414.51 -3.44489 87.2235 15.763 -1091.11 ENERGY: 2154700 6391.2390 12394.0557 4986.0733 239.9981 -113444.3202 1219.5628 1.2963 0.0000 34891.7625 -53320.3325 305.6999 -88212.0950 -53127.5949 306.4612 -12377.9447 -190.5954 456080.3841 -0.6364 0.0906 SMD 2154800 -24.4568 -2.47939 -17.001 0 -0 57.7386 PRESSURE: 2154800 -11000.2 -89.7347 -154.261 -89.7347 -11409.7 -14.3163 -164.23 -15.6943 -12886.8 GPRESSURE: 2154800 992.457 -28.7145 -224.992 -266.77 848.685 -91.1679 28.9216 -54.8479 -855.718 PRESSAVG: 2154800 683.678 -111.248 70.6281 -111.248 392.313 -21.4704 51.1312 -23.7526 -1064.34 GPRESSAVG: 2154800 679.735 -92.021 68.6105 -120.95 398.482 -6.89515 54.4439 -31.9846 -1063.3 ENERGY: 2154800 6357.0599 12240.7872 4991.1132 256.4205 -113524.6461 1351.8611 1.0583 0.0000 35019.3084 -53307.0375 306.8174 -88326.3460 -53123.4139 307.1687 -11765.5619 328.4745 454717.7016 3.8825 4.9730 SMD 2154900 -24.5031 -2.44842 -17.1886 0 -0 70.705 PRESSURE: 2154900 -11328.5 -433.265 92.3542 -433.265 -12035.2 29.2617 71.2458 20.0699 -13663.7 GPRESSURE: 2154900 696.619 -192.374 159.475 -67.4351 92.0184 47.7334 224.308 4.45008 -1559.63 PRESSAVG: 2154900 742.238 4.38194 44.8907 4.38194 385.348 85.6645 27.0235 80.7045 -1114.31 GPRESSAVG: 2154900 744.403 -7.94897 50.3979 16.6568 370.982 71.1833 19.5137 82.2995 -1111.69 ENERGY: 2154900 6278.3977 12214.6838 5034.9468 259.1905 -112992.9201 949.7667 1.7710 0.0000 34971.0575 -53283.1062 306.3947 -88254.1637 -53101.3329 307.5324 -12342.4492 -256.9975 455048.1577 4.4246 1.2325 SMD 2155000 -24.4821 -2.91689 -17.3952 0 -0 84.988 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2155000 -11179.2 -186.229 96.216 -186.229 -11939.1 216.898 84.8525 225.171 -12706.6 GPRESSURE: 2155000 882.053 -189.442 -24.6417 -277.738 477.897 332.946 289.157 -13.1863 -979.361 PRESSAVG: 2155000 741.901 -92.9264 98.9257 -92.9264 315.905 20.7769 83.4569 18.7008 -1049.12 GPRESSAVG: 2155000 735.793 -91.4187 97.8147 -106.174 326.089 24.2088 91.7371 8.02178 -1046.8 TIMING: 2155000 CPU: 50143.8, 0.0230496/step Wall: 50143.8, 0.0230496/step, 24.6183 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2155000 6333.1823 12232.2052 5087.6424 256.8993 -113393.7392 1193.3294 1.2686 0.0000 35048.9851 -53240.2270 307.0774 -88289.2120 -53052.7535 307.7652 -11941.6465 126.8631 454234.0591 2.8945 5.0287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2155000 WRITING COORDINATES TO DCD FILE AT STEP 2155000 WRITING COORDINATES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART VELOCITIES SMD 2155100 -24.7004 -3.40821 -17.4752 0 -0 90.4761 PRESSURE: 2155100 -11692.5 -86.2057 479.346 -86.2057 -12480.3 -41.6728 468.151 -41.4914 -13488.5 GPRESSURE: 2155100 401.153 79.4614 312.941 76.2444 -217.49 63.0187 248.645 -74.5326 -1431.44 PRESSAVG: 2155100 801.18 -121.865 176.639 -121.865 287.54 10.5449 165.113 14.3997 -1082.69 GPRESSAVG: 2155100 815.524 -126.34 177.463 -110.473 286.36 16.6837 179.341 13.7388 -1088.76 ENERGY: 2155100 6367.0651 12206.5245 5058.3393 233.0330 -113396.1849 1034.1107 1.7041 0.0000 35193.8723 -53301.5358 308.3468 -88495.4081 -53118.1418 307.5638 -12553.7706 -415.9272 455916.5879 2.0113 4.3745 SMD 2155200 -24.3255 -3.51118 -17.8204 0 -0 114.39 PRESSURE: 2155200 -10828.2 -202.64 420.371 -202.64 -11243 -140.738 406.385 -143.065 -13104 GPRESSURE: 2155200 1221.54 -94.0259 234.904 -119.271 883.94 -196.654 225.797 -154.539 -698.48 PRESSAVG: 2155200 852.409 -54.9985 122.487 -54.9985 218.492 -2.71876 111.009 -4.55163 -1120.23 GPRESSAVG: 2155200 845.069 -36.5088 123 -62.3181 224.122 -16.401 91.7995 3.2342 -1121.56 ENERGY: 2155200 6321.7995 12303.1168 5042.6798 279.2252 -113529.9006 1343.8982 2.5760 0.0000 35054.5537 -53182.0515 307.1262 -88236.6052 -53002.7643 308.1750 -11725.0618 468.9997 454878.2992 -16.4424 -17.4574 SMD 2155300 -24.6494 -3.37599 -17.9197 0 -0 121.219 PRESSURE: 2155300 -11575.2 -15.5133 74.824 -15.5133 -11885.8 -7.97836 61.7333 -15.2343 -13081.2 GPRESSURE: 2155300 609.313 -109.175 71.1527 -60.3615 149.686 -14.8043 14.4204 -166.213 -990.093 PRESSAVG: 2155300 794.088 -78.4953 125.402 -78.4953 236.604 36.0213 111.833 30.3772 -1061.43 GPRESSAVG: 2155300 797.379 -93.1718 123.775 -81.0181 231.088 36.3983 108.335 35.6374 -1061.16 ENERGY: 2155300 6418.2835 12183.0141 5083.9528 261.5921 -113250.5916 1060.3165 1.5517 0.0000 35064.2255 -53177.6554 307.2109 -88241.8809 -53002.2223 308.4749 -12180.7013 -77.0311 456208.7892 -10.2443 -10.8976 SMD 2155400 -24.4453 -2.97796 -17.3708 0 -0 83.0151 PRESSURE: 2155400 -10871.3 75.5374 106.486 75.5374 -11433.8 47.1743 100.957 31.1727 -13319.1 GPRESSURE: 2155400 1016.61 50.2821 252.042 5.05304 634.259 2.367 69.3725 38.1871 -1136.97 PRESSAVG: 2155400 816.638 6.13143 169.719 6.13143 345.362 57.6113 162.464 44.1412 -1153.19 GPRESSAVG: 2155400 816.099 10.8222 183.691 6.71884 345.965 61.6129 177.664 40.0257 -1149.6 ENERGY: 2155400 6336.9331 12291.8246 5067.6792 242.1299 -113232.4164 1247.5697 1.5936 0.0000 34959.8047 -53084.8817 306.2961 -88044.6864 -52906.6075 307.4602 -11874.7433 171.2976 455745.1455 2.9379 4.1532 SMD 2155500 -24.3951 -3.91803 -17.1001 0 -0 64.1357 PRESSURE: 2155500 -11033.5 -156.857 137.575 -156.857 -11495.5 319.797 127.715 312.83 -13132.2 GPRESSURE: 2155500 955.825 26.0005 92.8855 -90.458 840.714 182.231 -130.133 160.611 -1057.29 PRESSAVG: 2155500 762.969 -13.6642 43.3071 -13.6642 403.676 19.85 31.388 9.27025 -1196.65 GPRESSAVG: 2155500 765.622 -24.6889 41.2364 -10.1534 405.024 15.6183 25.7343 8.52287 -1183.96 ENERGY: 2155500 6381.8930 12194.2313 5019.6612 241.3920 -113345.8807 1335.9310 0.9615 0.0000 35074.6622 -53097.1485 307.3024 -88171.8106 -52911.5644 307.9889 -11887.0589 246.4148 454804.7278 -10.0011 -4.4392 SMD 2155600 -24.3047 -4.58334 -16.6027 0 -0 29.506 PRESSURE: 2155600 -11617.9 184.281 75.528 184.281 -11908.5 259.186 71.5016 257.182 -13482.6 GPRESSURE: 2155600 577.89 196.44 227.526 118.987 439.369 173.64 12.4501 242.198 -1395.64 PRESSAVG: 2155600 765.469 16.5005 246.456 16.5005 360.229 82.6718 238.728 77.6793 -1071.08 GPRESSAVG: 2155600 760.751 24.8184 233.316 18.1995 360.635 88.6383 239.852 69.5375 -1078.2 ENERGY: 2155600 6348.8596 12234.7738 5076.3161 254.5749 -113386.1347 1254.8412 0.6849 0.0000 35120.7474 -53095.3367 307.7061 -88216.0841 -52916.3704 307.9094 -12336.3415 -126.1266 455815.0315 18.2045 14.3951 SMD 2155700 -24.386 -4.72387 -16.8053 0 -0 43.5154 PRESSURE: 2155700 -11517.9 88.4226 -78.9679 88.4226 -11950.5 35.8654 -78.9571 43.5526 -13445.8 GPRESSURE: 2155700 576.65 -76.202 27.5897 -3.21485 398.225 -48.6772 64.3306 -89.1177 -1195.29 PRESSAVG: 2155700 801.564 11.1969 214.463 11.1969 399.635 199.008 212.232 200.603 -1175.45 GPRESSAVG: 2155700 803.547 16.4654 215.126 15.2199 397.222 201.661 212.646 212.884 -1177.22 ENERGY: 2155700 6384.3334 12183.5885 5065.5827 249.2685 -113121.9800 1033.0717 1.0617 0.0000 35097.3911 -53107.6824 307.5015 -88205.0734 -52922.4062 308.2734 -12304.7349 -73.4711 455953.6876 8.5835 7.8498 SMD 2155800 -24.1624 -5.08435 -16.9566 0 -0 53.9554 PRESSURE: 2155800 -11241.3 212.307 233.746 212.307 -11338.6 262.974 215.607 277.146 -13219 GPRESSURE: 2155800 962.5 -52.7791 118.025 142.03 695.862 58.7857 319.362 24.9817 -1206.01 PRESSAVG: 2155800 786.556 -13.5068 151.93 -13.5068 442.343 122.199 142.057 134.786 -1230.88 GPRESSAVG: 2155800 791.972 -19.1148 158.449 -26.3783 435.222 109.205 137.186 134.862 -1232.75 ENERGY: 2155800 6364.5350 12242.5123 5025.1113 251.3676 -113191.2992 999.5401 1.7480 0.0000 35248.6708 -53057.8141 308.8269 -88306.4849 -52870.5962 308.6978 -11932.9587 150.7831 454517.3669 -0.6596 -1.8523 SMD 2155900 -24.5987 -5.14493 -16.549 0 -0 25.5676 PRESSURE: 2155900 -11804.8 -316.383 689.917 -316.383 -12204.9 -93.6831 661.018 -70.1913 -13008.5 GPRESSURE: 2155900 582.575 -178.531 471.92 -278.449 81.1185 -94.9211 566.729 -110.577 -1209.23 PRESSAVG: 2155900 721.247 0.996968 146.386 0.996968 414.426 119.332 122.128 135.927 -1173.99 GPRESSAVG: 2155900 712.732 6.81945 146.32 -9.77184 425.353 142.877 121.589 127.252 -1177.51 ENERGY: 2155900 6403.7692 12232.1189 5060.5177 251.0145 -113350.9351 1041.3490 3.1205 0.0000 35266.8906 -53092.1546 308.9866 -88359.0452 -52904.9664 307.9462 -12339.3934 -181.8460 454216.7828 -12.7724 -13.1412 SMD 2156000 -25.0964 -4.82487 -16.7859 0 -0 41.9572 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2156000 -11724.2 -144.607 220.589 -144.607 -11689.6 278.564 188.26 299.896 -12858.1 GPRESSURE: 2156000 745.499 -177.342 184.547 -166.385 643.661 131.484 83.7798 100.107 -790.7 PRESSAVG: 2156000 680.436 -98.8908 158.286 -98.8908 420.945 194.363 126.915 216.332 -1183.81 GPRESSAVG: 2156000 680.259 -98.9528 156.48 -93.0646 420.858 190.83 128.642 222.08 -1179.43 TIMING: 2156000 CPU: 50167.1, 0.0232981/step Wall: 50167.1, 0.0232981/step, 24.8771 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2156000 6353.3394 12142.0600 5065.3548 237.4149 -113139.3059 918.2515 2.9606 0.0000 35310.7410 -53109.1837 309.3708 -88419.9247 -52919.2589 308.3364 -12090.6391 199.4870 455397.3166 -27.4761 -26.1048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2156000 WRITING COORDINATES TO DCD FILE AT STEP 2156000 WRITING COORDINATES TO RESTART FILE AT STEP 2156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2156000 FINISHED WRITING RESTART VELOCITIES SMD 2156100 -24.8889 -4.23384 -16.2698 0 -0 6.03198 PRESSURE: 2156100 -11462.6 -228.771 381.474 -228.771 -11460.3 199.529 353.984 222.705 -13233.6 GPRESSURE: 2156100 735.271 -136.914 160.714 -337.685 505.817 129.222 230.572 155.46 -1122.25 PRESSAVG: 2156100 697.073 -39.6436 129.167 -39.6436 397.631 122.637 99.5533 143.462 -1122.36 GPRESSAVG: 2156100 700.055 -43.4192 131.335 -37.6504 394.233 106.151 107.673 149.557 -1121.1 ENERGY: 2156100 6329.1071 12301.1659 5031.8375 237.3477 -113119.6001 1094.8565 2.7569 0.0000 34989.2180 -53133.3104 306.5538 -88122.5284 -52948.8630 307.7897 -12052.1564 39.6132 455869.1856 -9.2199 -8.9372 SMD 2156200 -24.4505 -4.23033 -16.5136 0 -0 22.8982 PRESSURE: 2156200 -12107.3 -64.8211 -52.6807 -64.8211 -12085.4 387.573 -75.6334 408.813 -13229.9 GPRESSURE: 2156200 333.927 -95.1977 39.3264 100.055 164.169 390.236 -89.9862 447.064 -1465.55 PRESSAVG: 2156200 655.086 -40.645 149.484 -40.645 485.749 236.963 123.806 257.839 -1182.83 GPRESSAVG: 2156200 658.833 -38.6745 146.833 -42.8984 483.389 251.255 119.014 250.392 -1185.97 ENERGY: 2156200 6389.0416 12224.6310 5037.5219 246.5094 -112955.0924 859.7195 2.1065 0.0000 35054.9132 -53140.6493 307.1293 -88195.5625 -52958.4274 307.7291 -12474.2286 -322.4834 456984.4331 -13.9984 -14.5823 LDB: ============= START OF LOAD BALANCING ============== 50216.2 LDB: ============== END OF LOAD BALANCING =============== 50216.2 SMD 2156300 -23.8669 -4.30973 -17.1576 0 -0 67.5774 PRESSURE: 2156300 -12464.4 71.9574 -102.361 71.9574 -12155.8 410.573 -134.294 436.292 -14376.9 GPRESSURE: 2156300 148.083 51.1835 159.854 34.4936 111.866 326.922 57.9797 374.656 -2204.17 PRESSAVG: 2156300 687.251 -57.793 152.038 -57.793 538.405 228.412 124.885 252.605 -1169.76 GPRESSAVG: 2156300 685.009 -59.2739 152.22 -58.7822 539.666 220.223 123.507 256.587 -1166.55 ENERGY: 2156300 6384.2915 12288.7933 5065.8879 233.1588 -113084.6602 950.4816 2.9019 0.0000 35067.5197 -53091.6255 307.2398 -88159.1452 -52907.8928 308.1580 -12999.0553 -648.0747 455957.3268 18.6323 19.3734 LDB: ============= START OF LOAD BALANCING ============== 50218.6 LDB: TIME 50218.6 LOAD: AVG 1.54617 MAX 1.60322 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26265 LDB: TIME 50218.6 LOAD: AVG 1.54617 MAX 1.60322 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26265 LDB: ============== END OF LOAD BALANCING =============== 50218.6 SMD 2156400 -23.3172 -3.98733 -17.1939 0 -0 70.026 PRESSURE: 2156400 -11245.8 370.127 61.6566 370.127 -11225.7 127.92 37.9472 134.323 -13176 GPRESSURE: 2156400 1035.9 168.912 35.3433 227.135 710.453 110.733 79.2927 135.843 -918.885 PRESSAVG: 2156400 667.955 93.3035 213.895 93.3035 579.674 110.507 184.151 125.407 -1154.48 GPRESSAVG: 2156400 667.382 86.463 209.049 108.992 570.43 123.581 185.849 112.624 -1159.06 ENERGY: 2156400 6304.2502 12209.7813 5067.4784 244.2404 -113318.7634 1214.1507 1.3998 0.0000 35117.4004 -53160.0620 307.6768 -88277.4625 -52973.9003 307.5941 -11882.4752 275.8220 455570.9344 31.0497 26.2522 SMD 2156500 -23.3409 -3.90525 -17.3467 0 -0 80.5748 PRESSURE: 2156500 -11058.1 -50.1671 14.9996 -50.1671 -11298.1 304.744 -9.07505 313.705 -13274.6 GPRESSURE: 2156500 1091.6 -154.928 -5.07591 75.4908 626.863 302.037 -162.572 410.099 -1130.66 PRESSAVG: 2156500 726.895 -2.46721 142.547 -2.46721 463.272 176.673 117.629 184.023 -1276.71 GPRESSAVG: 2156500 718.621 9.30259 150.494 -11.0543 467.027 164.869 111.234 187.531 -1275.04 ENERGY: 2156500 6318.5854 12164.9424 5060.1688 273.2171 -113542.7355 1288.4210 1.2970 0.0000 35312.1457 -53123.9580 309.3831 -88436.1037 -52938.7237 308.4199 -11876.9571 195.9345 454788.7837 -28.8471 -29.7975 SMD 2156600 -23.5311 -3.86706 -17.494 0 -0 90.7424 PRESSURE: 2156600 -11459.7 -66.4022 174.671 -66.4022 -11350 -201.784 147.64 -195.01 -13206 GPRESSURE: 2156600 555.332 -260.943 182.566 -329.85 459.608 -382.841 37.9981 -214.196 -961.304 PRESSAVG: 2156600 766.78 -9.08992 130.985 -9.08992 478.664 -2.64895 107.498 5.39781 -1197.89 GPRESSAVG: 2156600 775.218 -11.237 131.684 -8.69179 490.331 7.45345 113.987 8.56387 -1203.23 ENERGY: 2156600 6344.6013 12232.4418 5092.1124 259.7246 -113302.6877 1059.5593 1.7841 0.0000 35308.8482 -53003.6161 309.3542 -88312.4642 -52823.6716 309.0526 -12005.2458 17.8788 456317.6454 15.8504 20.7733 SMD 2156700 -23.8868 -3.74646 -16.8532 0 -0 46.1499 PRESSURE: 2156700 -11270.2 161.589 482.538 161.589 -11665.1 -278.814 464.015 -277.959 -13060.7 GPRESSURE: 2156700 718.353 208.319 308.179 220.346 346.425 -245.362 148.241 -214.41 -964.228 PRESSAVG: 2156700 661.111 65.9498 110.344 65.9498 432.429 -29.8522 88.9886 -22.8722 -1084.99 GPRESSAVG: 2156700 666.501 68.9387 105.44 59.173 431.698 -28.9945 75.0799 -19.1156 -1081.86 ENERGY: 2156700 6398.7012 12255.0045 5051.3618 253.5629 -113395.0325 1039.0975 1.0487 0.0000 35348.8088 -53047.4470 309.7043 -88396.2558 -52866.0851 308.7681 -11998.6760 33.5168 455731.7110 2.8498 5.4461 SMD 2156800 -24.3598 -3.15909 -16.8072 0 -0 42.8822 PRESSURE: 2156800 -11552.3 194.725 40.969 194.725 -12025 -87.832 28.2148 -81.9053 -13269.2 GPRESSURE: 2156800 699.376 183.321 12.9178 -29.5495 249.485 8.50572 92.7457 -141.875 -920.613 PRESSAVG: 2156800 695.115 8.94982 113.107 8.94982 441.424 7.70691 97.9333 10.2233 -1087.17 GPRESSAVG: 2156800 698.39 3.22247 115.847 17.5456 437.183 10.917 111.405 3.29717 -1085.68 ENERGY: 2156800 6410.7827 12293.3102 5009.0892 258.5310 -113226.3699 1073.2922 1.1494 0.0000 35188.4733 -52991.7420 308.2995 -88180.2153 -52809.5442 309.5787 -12282.1473 9.4162 456583.9500 16.4566 16.6297 SMD 2156900 -24.5221 -2.49342 -16.756 0 -0 39.2574 PRESSURE: 2156900 -11794 49.762 -30.0265 49.762 -12239.7 106.098 -46.6532 110.288 -13497.1 GPRESSURE: 2156900 553.418 -94.7452 81.9833 22.2668 260.489 81.228 -20.7771 182.756 -1242.59 PRESSAVG: 2156900 696.35 96.6496 123.019 96.6496 416.986 22.4748 108.561 28.9364 -1177.25 GPRESSAVG: 2156900 688.073 105.574 113.26 93.9523 417.519 15.1321 121.71 24.9363 -1168.98 ENERGY: 2156900 6543.3798 12128.6843 5015.1224 256.2442 -113218.6633 1104.1815 2.1929 0.0000 35134.2134 -53034.6450 307.8241 -88168.8583 -52858.3918 308.5834 -12510.2843 -142.8960 456395.2243 -21.3052 -21.1309 SMD 2157000 -24.4697 -2.78906 -16.4094 0 -0 15.106 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2157000 -11464 392.941 191.353 392.941 -12200.9 -52.71 167.689 -49.1357 -12856.8 GPRESSURE: 2157000 548.242 222.304 368.014 337.262 320.753 -91.2138 372.27 204.45 -1022.83 PRESSAVG: 2157000 655.757 53.5089 51.6719 53.5089 495.311 73.8815 32.5095 80.3001 -1033.19 GPRESSAVG: 2157000 654.053 45.5422 63.0319 62.447 497.311 77.663 16.0391 80.5879 -1046.45 TIMING: 2157000 CPU: 50190.5, 0.023395/step Wall: 50190.5, 0.023395/step, 24.9741 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2157000 6433.8137 12189.8182 5065.4777 254.1033 -113007.7677 1028.5832 2.6395 0.0000 34911.0982 -53122.2338 305.8693 -88033.3320 -52939.4569 308.9384 -12173.8704 -51.2798 457332.5198 39.2921 34.9717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2157000 WRITING COORDINATES TO DCD FILE AT STEP 2157000 WRITING COORDINATES TO RESTART FILE AT STEP 2157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2157000 FINISHED WRITING RESTART VELOCITIES SMD 2157100 -24.3249 -3.12397 -16.0964 0 0 -6.70944 PRESSURE: 2157100 -11226.2 489.134 -205.804 489.134 -11943.1 -673.601 -220.74 -666.832 -13568.4 GPRESSURE: 2157100 451.316 279.893 -69.6722 248.229 420.77 -550.67 -200.94 -240.761 -1272.91 PRESSAVG: 2157100 639.342 97.274 62.2817 97.274 427.651 -64.2051 43.8758 -59.2431 -1085 GPRESSAVG: 2157100 639.269 91.2453 58.1774 88.8084 419.686 -58.4525 56.5156 -53.3684 -1086.98 ENERGY: 2157100 6387.8257 12155.1454 5055.8446 249.3523 -113223.9690 1160.8263 1.7788 0.0000 35082.5568 -53130.6390 307.3715 -88213.1958 -52945.9216 308.2705 -12245.8989 -133.6095 456713.0724 -6.0012 -9.3435 SMD 2157200 -24.2042 -3.26661 -15.9499 0 0 -16.9582 PRESSURE: 2157200 -10838.9 80.1314 320.42 80.1314 -11452.8 -316.12 288.607 -313.549 -13053.5 GPRESSURE: 2157200 944.179 -85.1063 326.999 -73.8735 522.286 -66.1662 141.058 180.587 -1232.96 PRESSAVG: 2157200 709.501 47.9675 89.683 47.9675 490.759 -121.02 69.6028 -115.398 -1283.68 GPRESSAVG: 2157200 712.07 47.4285 83.8486 54.1594 492.321 -130.728 62.1684 -112.768 -1280.23 ENERGY: 2157200 6317.7419 12102.7554 5025.4915 242.0196 -113497.6398 1431.4154 2.9255 0.0000 35190.9099 -53184.3807 308.3209 -88375.2906 -53001.1206 307.4921 -11781.7237 77.8357 455854.0095 -27.8077 -25.2798 SMD 2157300 -24.1048 -3.18966 -15.9688 0 0 -15.7173 PRESSURE: 2157300 -11753.2 39.2883 120.513 39.2883 -11316.6 -309.927 94.0292 -303.515 -12915 GPRESSURE: 2157300 434.967 -173.516 150.793 0.67469 594.41 54.1878 61.4024 -23.902 -970.089 PRESSAVG: 2157300 670.658 -26.407 21.376 -26.407 438.06 -123.14 -7.93868 -117.768 -1146.79 GPRESSAVG: 2157300 670.966 -17.7602 23.119 -36.8061 447.235 -122.48 -17.0052 -116.343 -1147.21 ENERGY: 2157300 6367.3580 12162.7424 5077.8628 241.4837 -113408.9658 1355.9258 4.0932 0.0000 35009.3585 -53190.1414 306.7302 -88199.4998 -53006.4875 308.4500 -11994.9323 19.7629 455765.1548 -12.6891 -9.6698 SMD 2157400 -24.2918 -3.09662 -16.4979 0 -0 20.9776 PRESSURE: 2157400 -12343.2 -94.9769 337.743 -94.9769 -11674.1 -269.354 319.571 -257.237 -13608.4 GPRESSURE: 2157400 7.13012 16.9132 365.166 -59.1792 265.524 -24.0817 245.955 33.4892 -1707.06 PRESSAVG: 2157400 805.593 6.20735 81.946 6.20735 514.482 -101.266 59.8976 -93.8116 -1222.17 GPRESSAVG: 2157400 806.111 -1.27832 84.2572 16.3431 515.215 -100.503 69.5286 -99.0477 -1216.16 ENERGY: 2157400 6314.6143 12369.9986 5076.8386 259.3263 -113063.2204 873.4203 1.9425 0.0000 35141.0231 -53026.0566 307.8838 -88167.0798 -52835.5116 307.5517 -12541.8895 -478.1368 456497.8407 32.6362 35.0565 SMD 2157500 -24.6061 -2.65943 -16.9006 0 -0 48.8822 PRESSURE: 2157500 -11128.2 62.7222 682.948 62.7222 -11229.5 -10.7666 646.54 7.11366 -12471.1 GPRESSURE: 2157500 1221.37 -38.9242 462.366 -7.74741 782.599 -68.8434 436.369 -6.13662 -414.628 PRESSAVG: 2157500 643.167 -27.4437 112.44 -27.4437 449.384 -27.9036 80.9552 -14.1917 -1075.05 GPRESSAVG: 2157500 646.308 -22.2043 104.137 -24.3998 444.305 -31.6431 80.1717 -13.7084 -1068.38 ENERGY: 2157500 6434.7606 12217.7168 5088.1218 269.8658 -113518.1982 1336.9829 3.6998 0.0000 35186.3880 -52980.6624 308.2812 -88167.0505 -52796.9878 308.8157 -11609.6024 529.7798 455641.7714 5.8321 7.4105 SMD 2157600 -24.0817 -2.26531 -16.8081 0 -0 42.3908 PRESSURE: 2157600 -12106.1 185.632 -213.532 185.632 -12019 417.873 -245.682 432.217 -13860.4 GPRESSURE: 2157600 214.023 2.85531 -30.6508 -64.1608 344.289 289.935 -43.933 339.262 -1539.03 PRESSAVG: 2157600 719.917 109.864 120.863 109.864 451.61 60.7465 95.9073 75.0438 -1223.9 GPRESSAVG: 2157600 709.143 114.623 126.791 93.3589 452.439 66.1101 94.3867 75.776 -1218.59 ENERGY: 2157600 6437.9934 12264.4839 5091.7106 248.4825 -112808.0590 799.4671 4.2717 0.0000 34969.6308 -52992.0190 306.3822 -87961.6498 -52806.6383 308.2286 -12661.8216 -326.9071 457058.0635 -17.4589 -19.0014 SMD 2157700 -23.4028 -2.32975 -16.4733 0 -0 19.0566 PRESSURE: 2157700 -11782.9 -109.026 -124.046 -109.026 -12093.1 -163.564 -155.327 -147.026 -13470.7 GPRESSURE: 2157700 670.348 -36.6071 -33.2677 33.3899 287.196 -44.3964 -206.043 -17.5444 -1112.48 PRESSAVG: 2157700 734.257 113.496 163.744 113.496 421.809 10.6176 128.221 26.4073 -1111.36 GPRESSAVG: 2157700 739.404 113.74 173.125 120.423 426.973 10.1965 126.251 30.5468 -1115.65 ENERGY: 2157700 6423.2211 12172.0209 5057.1698 246.8453 -113472.0253 1258.4289 6.6662 0.0000 35337.4262 -52970.2468 309.6046 -88307.6731 -52784.8623 308.8891 -12448.8998 -51.6466 456159.2903 14.9008 16.9081 SMD 2157800 -23.7488 -2.42949 -16.037 0 0 -11.3221 PRESSURE: 2157800 -11708.2 49.2402 -151.486 49.2402 -11473.3 -171.857 -166.89 -158.585 -13241.9 GPRESSURE: 2157800 716.344 43.2056 -149.859 196.342 624.076 -128.531 -175.47 -163.608 -933.295 PRESSAVG: 2157800 674.356 129.2 149.123 129.2 533.304 38.1093 130.242 50.081 -1173.68 GPRESSAVG: 2157800 671.874 123.757 138.112 129.679 527.441 38.2081 135.428 39.4276 -1184.64 ENERGY: 2157800 6460.8129 12281.6455 5037.6555 244.4099 -113351.2610 1363.8464 2.2713 0.0000 35091.6620 -52868.9574 307.4513 -87960.6194 -52689.9426 308.8833 -12141.1155 135.7085 456263.7291 11.3284 4.8915 SMD 2157900 -24.6126 -2.44506 -15.5327 0 0 -46.4345 PRESSURE: 2157900 -11943.9 160.41 50.1442 160.41 -11754.9 -181.093 51.0438 -176.085 -13431.3 GPRESSURE: 2157900 596.071 52.6492 12.6031 26.5813 515.152 -109.925 -10.1075 -58.8262 -1290.52 PRESSAVG: 2157900 686.602 69.2323 112.645 69.2323 515.957 -81.4406 100.431 -70.3201 -1228.76 GPRESSAVG: 2157900 680.383 70.3851 112.523 68.4544 517.95 -89.4446 94.3273 -59.9827 -1228.08 ENERGY: 2157900 6471.0855 12187.8532 5048.1572 280.6687 -113302.2669 1204.4496 1.9195 0.0000 35263.1939 -52844.9394 308.9542 -88108.1333 -52663.5911 309.0714 -12376.7123 -59.7640 455831.7260 -8.7334 -9.9151 SMD 2158000 -24.225 -2.47293 -15.6394 0 0 -39.0884 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2158000 -11685.7 124.582 158.236 124.582 -11858.9 -320.463 154.214 -319.233 -13663.8 GPRESSURE: 2158000 278.589 275.032 -39.2585 284.942 406.508 -155.859 214.86 -165.392 -1545.11 PRESSAVG: 2158000 704.841 99.7164 158.66 99.7164 492.983 -29.3235 151.342 -23.0057 -1238.76 GPRESSAVG: 2158000 707.159 112.916 158.9 102.765 495.144 -21.5779 158.779 -13.2056 -1239.73 TIMING: 2158000 CPU: 50213.8, 0.0232704/step Wall: 50213.8, 0.0232704/step, 24.8347 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2158000 6386.5168 12224.9443 5037.1527 241.6533 -113384.0159 1288.0795 2.1801 0.0000 35314.3250 -52889.1642 309.4022 -88203.4893 -52697.8137 308.9055 -12402.7833 -286.6709 456451.2619 -13.6442 -12.4756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2158000 WRITING COORDINATES TO DCD FILE AT STEP 2158000 WRITING COORDINATES TO RESTART FILE AT STEP 2158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2158000 FINISHED WRITING RESTART VELOCITIES SMD 2158100 -24.3295 -2.41662 -16.1208 0 0 -5.71163 PRESSURE: 2158100 -10637.6 -222.558 267.127 -222.558 -11852.5 -121.538 262.588 -116.955 -13503.1 GPRESSURE: 2158100 905.208 -48.0047 181.877 -180.117 540.592 -195.475 152.622 -38.4775 -1249.44 PRESSAVG: 2158100 770.078 67.3312 144.543 67.3312 421.412 49.4961 142.602 52.1353 -1223.06 GPRESSAVG: 2158100 778.417 62.5672 153.062 61.0169 417.479 36.361 131.28 43.3355 -1219.53 ENERGY: 2158100 6393.3947 12166.4901 5079.8603 249.5359 -113594.5308 1458.1858 2.6616 0.0000 35373.2314 -52871.1709 309.9183 -88244.4023 -52680.7189 309.7883 -11997.7304 65.4522 455352.0606 -10.5226 -7.8788 SMD 2158200 -24.0963 -2.30116 -16.7467 0 -0 37.706 PRESSURE: 2158200 -11478 20.4882 511.573 20.4882 -11638.2 -311.803 499.019 -314.414 -13641.8 GPRESSURE: 2158200 285.323 207.651 426.471 168.084 350.415 -57.6906 316.388 -134.859 -1430.69 PRESSAVG: 2158200 844.523 -37.3224 81.1756 -37.3224 485.149 91.4515 71.9911 94.0002 -1307.82 GPRESSAVG: 2158200 841.59 -43.0431 76.4913 -25.6996 487.298 97.8272 78.4108 87.1642 -1308.18 ENERGY: 2158200 6391.1347 12255.7683 5052.2080 251.4759 -113363.6275 1090.6153 2.6193 0.0000 35505.5450 -52814.2610 311.0775 -88319.8060 -52626.2623 309.9480 -12252.6400 -264.9827 455598.3440 7.2848 6.9016 SMD 2158300 -23.4336 -2.97302 -17.136 0 -0 64.6843 PRESSURE: 2158300 -10954.9 -55.3954 209.638 -55.3954 -11738 -213.892 186.339 -211.88 -13169.5 GPRESSURE: 2158300 1142.93 45.2638 -74.6536 21.7343 803.46 -81.5417 -70.8016 -0.542905 -779.109 PRESSAVG: 2158300 735.597 120.698 102.005 120.698 485.198 -61.6121 84.1002 -61.6058 -1256.08 GPRESSAVG: 2158300 742.473 115.843 92.8585 115.06 487.699 -50.199 87.3554 -50.9471 -1255.44 ENERGY: 2158300 6370.8453 12166.9317 5070.8608 261.7775 -113630.9733 1376.8853 1.9242 0.0000 35536.8770 -52844.8715 311.3520 -88381.7485 -52657.1530 310.6734 -11954.1311 389.0932 454419.5654 -11.7608 -8.4232 SMD 2158400 -22.9943 -3.42917 -17.2574 0 -0 73.05 PRESSURE: 2158400 -11576.6 80.4797 -31.6106 80.4797 -12019.6 149.524 -57.6916 152.584 -13104.8 GPRESSURE: 2158400 490.999 313.843 -326.411 156.326 185.209 160.719 -120.491 89.0403 -1117.26 PRESSAVG: 2158400 718.729 -32.3499 73.1539 -32.3499 414.139 71.3783 49.701 74.324 -1197.92 GPRESSAVG: 2158400 711.951 -15.4056 83.8313 -29.178 414.387 63.4664 52.007 66.2495 -1198 ENERGY: 2158400 6336.7895 12444.4155 5092.9142 244.2370 -113423.5147 1018.9817 2.0078 0.0000 35379.1100 -52905.0592 309.9698 -88284.1692 -52716.1999 310.4519 -12233.6593 -147.0173 454855.5090 -21.6836 -23.8873 SMD 2158500 -22.8932 -3.40585 -17.3143 0 -0 76.9346 PRESSURE: 2158500 -11274.9 -85.9201 341.549 -85.9201 -11603.7 -56.5633 315.858 -57.7467 -13325 GPRESSURE: 2158500 1068.15 -93.577 256.684 -44.5819 921.595 18.6404 171.427 41.2308 -1164.88 PRESSAVG: 2158500 853.941 30.7597 87.4985 30.7597 419.079 59.3861 62.4006 63.9872 -1166.62 GPRESSAVG: 2158500 864.282 18.3256 85.78 28.1867 419.175 62.1767 61.3765 64.1063 -1169.26 ENERGY: 2158500 6489.2309 12285.7658 4995.3049 235.2812 -113722.8063 1305.6533 1.7060 0.0000 35482.0494 -52927.8148 310.8716 -88409.8642 -52751.3140 309.7740 -12067.8613 274.9538 454894.5636 35.4660 38.0649 SMD 2158600 -22.7941 -3.85333 -17.5695 0 -0 94.5975 PRESSURE: 2158600 -11216.5 -134.2 152.029 -134.2 -12389.2 -114.949 120.999 -118.939 -14033.4 GPRESSURE: 2158600 980.401 13.299 129.849 8.32053 -35.2431 88.6548 135.32 -2.72587 -1777.99 PRESSAVG: 2158600 815.615 39.7208 45.2663 39.7208 424.393 16.4248 21.1658 14.0592 -1312.06 GPRESSAVG: 2158600 815.306 36.471 47.0297 39.2088 428.317 19.1064 19.01 25.1114 -1313.99 ENERGY: 2158600 6476.0527 12298.4645 5037.4624 254.8726 -113190.5086 984.5944 2.1324 0.0000 35147.0715 -52989.8581 307.9368 -88136.9296 -52803.2446 309.6252 -12546.3450 -277.6092 456502.9351 -24.0176 -23.4557 SMD 2158700 -23.0035 -4.31251 -17.3857 0 -0 81.7578 PRESSURE: 2158700 -11673.7 -375.506 7.9426 -375.506 -12140.2 -364.542 -26.6982 -373.069 -14118.9 GPRESSURE: 2158700 684.031 38.1114 20.7217 -132.501 216.86 -206.868 38.3242 -211.248 -1687.04 PRESSAVG: 2158700 828.29 -105.088 132.981 -105.088 447.911 29.8349 99.4659 23.8674 -1283.64 GPRESSAVG: 2158700 820.96 -111.999 132.263 -100.183 440.443 20.0588 102.708 14.784 -1269.78 ENERGY: 2158700 6469.8473 12288.1890 5075.8057 252.3981 -113432.8461 1171.8116 2.4613 0.0000 35031.1654 -53141.1678 306.9213 -88172.3331 -52952.5516 308.8585 -12644.2841 -262.0514 455344.5441 -2.4803 -2.7932 SMD 2158800 -23.3195 -4.53759 -16.7727 0 -0 39.0991 PRESSURE: 2158800 -11839.8 -122.406 228.122 -122.406 -11605.8 -25.7321 196.72 -23.7558 -13322.3 GPRESSURE: 2158800 716.212 -2.96235 223.726 -69.6167 674.361 44.9278 22.6651 -43.4022 -980.785 PRESSAVG: 2158800 819.705 -81.972 110.578 -81.972 560.82 -55.1097 76.0693 -59.6978 -1351.83 GPRESSAVG: 2158800 821.325 -66.6372 112.697 -93.6257 560.531 -49.6475 70.3178 -63.4746 -1363.14 ENERGY: 2158800 6361.4333 12183.0864 4998.9333 236.1069 -113109.5055 1015.4568 2.0073 0.0000 35043.1425 -53269.3390 307.0262 -88312.4815 -53082.2984 308.3910 -12255.9819 136.5960 454719.8458 9.5661 6.2393 SMD 2158900 -23.7386 -4.52801 -16.8708 0 -0 45.8394 PRESSURE: 2158900 -11801.4 122.917 196.58 122.917 -11957.5 184.933 164.343 187.611 -13565.2 GPRESSURE: 2158900 563.387 151.16 105.047 79.2684 32.6179 109.338 205.82 31.1913 -1394.36 PRESSAVG: 2158900 691.599 26.3353 83.2213 26.3353 638.63 -27.8108 50.5961 -25.4038 -1321.17 GPRESSAVG: 2158900 691.117 18.0555 82.3422 23.6572 636.969 -42.5282 52.8162 -17.6981 -1319.41 ENERGY: 2158900 6532.8767 12131.3888 4982.2757 249.4209 -113600.6261 1335.0974 2.9654 0.0000 35254.1465 -53112.4547 308.8749 -88366.6012 -52926.2697 307.8363 -12441.3730 -266.1197 454983.3818 3.0209 2.8914 SMD 2159000 -24.2965 -3.86477 -17.2959 0 -0 75.3094 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2159000 WRITING COORDINATES TO RESTART FILE AT STEP 2159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2159000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2159000 -11922.1 281.921 129.1 281.921 -11485.1 -40.5819 101.434 -45.3415 -13279.8 GPRESSURE: 2159000 551.853 186.562 140.906 92.1131 729.657 174.101 193.945 165.356 -1431.16 PRESSAVG: 2159000 664.402 2.47132 149.626 2.47132 565.388 41.6328 119.322 42.5031 -1301.44 GPRESSAVG: 2159000 661.063 -9.28747 148.179 11.6755 570.88 55.9935 125.421 44.129 -1298.99 TIMING: 2159000 CPU: 50237, 0.0231885/step Wall: 50237, 0.0231885/step, 24.7408 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2159000 6485.9215 12043.3397 4978.8430 235.6206 -113572.7165 1438.1220 2.1537 0.0000 35283.8630 -53104.8529 309.1353 -88388.7159 -52914.4073 308.5128 -12228.9891 -49.8838 456141.5954 -23.8848 -22.3490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2159000 SMD 2159100 -24.4388 -3.76419 -16.9128 0 -0 48.6215 PRESSURE: 2159100 -11944.1 -52.3402 21.4847 -52.3402 -11816 338.199 -3.22424 333.087 -13160.7 GPRESSURE: 2159100 566.363 -44.0575 182.586 -232.14 263.578 216.734 49.398 256.552 -1240.88 PRESSAVG: 2159100 740.103 -52.8104 156.056 -52.8104 647.563 77.508 129.129 73.9218 -1278.63 GPRESSAVG: 2159100 740.481 -31.2734 168.936 -60.4533 646.228 67.0773 121.467 74.4802 -1277.75 ENERGY: 2159100 6338.9214 12192.6275 5055.3410 252.9517 -113532.1222 1310.2583 2.5766 0.0000 35287.8733 -53091.5723 309.1704 -88379.4456 -52897.2009 308.8301 -12306.9248 -136.9792 455443.5223 36.3456 36.3189 SMD 2159200 -24.575 -3.98622 -16.226 0 -0 0.834358 PRESSURE: 2159200 -11345.7 495.564 -11.9498 495.564 -11765.3 237.738 -40.2485 231.527 -13359.5 GPRESSURE: 2159200 663.344 224.827 -7.19133 297.8 371.686 -52.4057 -136.574 37.5609 -1361.26 PRESSAVG: 2159200 628.788 25.9485 157.082 25.9485 572.125 -31.7669 132.669 -37.0262 -1208.2 GPRESSAVG: 2159200 620.984 11.3751 148.331 29.5572 566.361 -23.0777 131.291 -42.3652 -1205.57 ENERGY: 2159200 6420.9227 12277.5986 5043.6779 261.5084 -113550.1967 1246.8499 2.8438 0.0000 35344.4788 -52952.3167 309.6663 -88296.7955 -52766.5284 308.6655 -12156.7954 -108.7436 455323.7994 -2.4288 -6.0738 SMD 2159300 -24.6431 -3.81137 -16.0294 0 0 -12.8971 PRESSURE: 2159300 -11672.8 57.6432 375.169 57.6432 -11517.3 290.441 349.605 284.753 -13378.3 GPRESSURE: 2159300 791.738 -25.5111 334.94 -75.6293 700.12 43.4507 287.219 -23.0898 -1072.48 PRESSAVG: 2159300 701.385 -131.874 157.679 -131.874 547.797 52.9728 132.865 46.401 -1183.11 GPRESSAVG: 2159300 710.083 -121.223 159.308 -132.596 548.531 56.6839 131.662 48.6832 -1183.54 ENERGY: 2159300 6463.3871 12136.5776 5053.7505 257.4646 -113442.6718 1308.3497 1.9860 0.0000 35292.7403 -52928.4161 309.2130 -88221.1563 -52750.0465 309.0826 -12189.4792 139.7914 454611.2655 22.0245 25.0249 SMD 2159400 -24.5884 -3.73593 -16.1794 0 0 -2.54174 PRESSURE: 2159400 -11647.4 93.7272 181.564 93.7272 -11456.8 445.621 152.86 454.478 -13446.5 GPRESSURE: 2159400 695.006 38.3373 280.894 -104.929 428.653 208.982 134.727 305.093 -1200.83 PRESSAVG: 2159400 686.929 -54.2973 186.261 -54.2973 600.33 33.3426 163.747 34.4809 -1344.31 GPRESSAVG: 2159400 686.379 -59.4597 189.403 -53.0017 603.712 32.0857 162.341 36.1318 -1342 ENERGY: 2159400 6406.2963 12266.5093 5047.3402 278.0853 -113312.6468 1227.4286 2.1085 0.0000 35215.8031 -52869.0754 308.5390 -88084.8786 -52677.2831 309.6897 -12183.5283 -25.7244 454505.7192 -19.0158 -17.3029 SMD 2159500 -24.6081 -3.88308 -16.6315 0 -0 28.801 PRESSURE: 2159500 -11363.2 -150.413 267.954 -150.413 -11394.6 -45.7756 237.339 -30.5598 -13168.5 GPRESSURE: 2159500 739.479 -313.051 383.48 -118.024 386.554 34.6186 123.74 80.1224 -850.152 PRESSAVG: 2159500 668.021 -112.705 193.705 -112.705 570.966 94.5759 163.925 108.215 -1259.94 GPRESSAVG: 2159500 670.087 -112.446 193.782 -112.911 568.104 97.1622 169.489 118.099 -1262.01 ENERGY: 2159500 6453.0706 12340.6981 5080.2878 242.4772 -113152.5859 1137.9018 2.6604 0.0000 34978.7567 -52916.7332 306.4621 -87895.4900 -52727.5359 309.3423 -11975.3965 91.9601 454803.3877 -6.9848 -7.9404 SMD 2159600 -24.1692 -3.81463 -16.7409 0 -0 36.3308 PRESSURE: 2159600 -11214.4 -193.592 142.279 -193.592 -11713.2 69.0807 114.07 69.5213 -13826 GPRESSURE: 2159600 814.953 -152.233 154.266 -50.5841 510.606 45.7878 308.365 65.4703 -1484.48 PRESSAVG: 2159600 657.231 -81.7888 123.394 -81.7888 613.02 59.1554 92.7752 70.5811 -1238.26 GPRESSAVG: 2159600 659.751 -78.7228 115.491 -75.1498 616.717 57.0369 93.4264 53.8674 -1237.2 ENERGY: 2159600 6420.3548 12221.1240 4995.3668 239.1267 -113359.9046 1267.0776 2.6601 0.0000 35247.8933 -52966.3012 308.8201 -88214.1946 -52785.5889 310.5249 -12251.1964 -52.9722 454331.3951 10.6639 13.0899 SMD 2159700 -23.6025 -3.5884 -16.8985 0 -0 47.2087 PRESSURE: 2159700 -11368.3 -111.717 106.574 -111.717 -12198.5 -89.2913 70.161 -95.2464 -13399.2 GPRESSURE: 2159700 452.495 66.9954 82.9703 23.3761 259.683 -43.9431 -52.8339 40.9503 -1295.51 PRESSAVG: 2159700 692.89 -77.1451 81.47 -77.1451 539.089 44.6648 45.8683 40.9404 -1217.75 GPRESSAVG: 2159700 684.604 -73.5247 88.7195 -84.8831 539.965 46.4978 40.3007 34.2795 -1222.79 ENERGY: 2159700 6430.3194 12329.8267 5041.3504 247.3850 -113065.7400 1007.8902 3.0015 0.0000 35004.7087 -53001.2582 306.6895 -88005.9668 -52815.7776 308.8511 -12321.9699 -194.4436 456347.0272 4.7415 0.5920 SMD 2159800 -23.0822 -3.63863 -17.0634 0 -0 58.5982 PRESSURE: 2159800 -11089.8 177.78 215.865 177.78 -12313.6 -70.3455 182.619 -87.023 -13404 GPRESSURE: 2159800 667.143 207.579 199.852 245.575 544.484 -75.8104 210.991 90.4761 -1033.22 PRESSAVG: 2159800 772.974 -50.2078 210.503 -50.2078 498.694 56.6275 176.224 45.287 -1360.1 GPRESSAVG: 2159800 781.27 -72.3361 214.988 -57.9656 504.169 57.8886 169.409 55.5068 -1360.7 ENERGY: 2159800 6327.8405 12259.8841 5067.6108 260.8726 -113589.4188 1286.5239 3.2421 0.0000 35377.5587 -53005.8860 309.9562 -88383.4447 -52820.7481 309.0039 -12269.1391 59.4704 455271.2977 -29.4781 -25.0878 SMD 2159900 -23.0668 -3.44564 -17.9031 0 -0 116.873 PRESSURE: 2159900 -10803.4 -170.869 216.229 -170.869 -11382.3 -84.9694 181.906 -88.0959 -13259.5 GPRESSURE: 2159900 1140.92 148.48 26.0649 -171.97 905.776 -293.412 32.0348 -33.964 -940.479 PRESSAVG: 2159900 837.11 87.512 57.5438 87.512 427.49 29.542 23.4309 15.6841 -1323.42 GPRESSAVG: 2159900 831.443 97.6845 46.4581 105.406 418.43 18.9567 42.8853 10.9384 -1314.58 ENERGY: 2159900 6369.1069 12233.2298 5039.1991 252.6736 -113550.2439 1419.1014 2.5458 0.0000 35249.7386 -52984.6488 308.8363 -88234.3875 -52800.0811 309.7105 -11815.0318 368.7386 455557.2760 -19.6061 -21.5702 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2160000 -23.4886 -2.71547 -18.2966 0 -0 144.139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2160000 -11995.7 -55.9721 257.3 -55.9721 -12076.5 -158.815 229.958 -159.5 -13949 GPRESSURE: 2160000 273.323 48.2774 -94.2196 -8.45174 65.7771 -144.17 -1.82353 -28.5672 -2052.27 PRESSAVG: 2160000 720.705 -37.6107 67.4017 -37.6107 485.871 61.4629 38.6099 61.8184 -1188.66 GPRESSAVG: 2160000 729.051 -30.7492 76.3317 -40.9983 481.073 69.1649 22.3477 63.0422 -1199.2 TIMING: 2160000 CPU: 50260.2, 0.0231654/step Wall: 50260.2, 0.0231654/step, 24.7097 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160000 6360.7179 12175.3438 5030.5090 258.8805 -113172.3213 1233.6524 1.9174 0.0000 35168.1343 -52943.1660 308.1213 -88111.3003 -52746.2876 309.3947 -12673.7495 -571.0581 456751.8402 5.9720 3.6421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2160000 WRITING COORDINATES TO DCD FILE AT STEP 2160000 WRITING COORDINATES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART VELOCITIES SMD 2160100 -23.7805 -2.44322 -17.9631 0 -0 120.902 PRESSURE: 2160100 -10986.5 185.721 119.306 185.721 -11630.8 108.147 91.8807 102.34 -13022 GPRESSURE: 2160100 1162.87 114.108 -62.648 48.6622 676.713 48.373 211.298 104.487 -1063.71 PRESSAVG: 2160100 753.271 84.121 117.854 84.121 539.339 -75.14 95.1393 -76.5292 -1237.6 GPRESSAVG: 2160100 745.554 70.7008 118.113 80.5055 545.501 -74.0641 105.991 -78.6125 -1235.87 ENERGY: 2160100 6415.2651 12292.6865 4983.3165 242.5602 -113297.4234 1443.8672 1.9157 0.0000 34883.4547 -53034.3575 305.6271 -87917.8122 -52853.2279 308.4490 -11879.7881 258.6260 456582.1821 18.3372 18.3955 SMD 2160200 -24.433 -2.25867 -17.4861 0 -0 87.6903 PRESSURE: 2160200 -11737.7 11.7698 178.044 11.7698 -11760.1 109.613 160.1 99.3348 -13585.1 GPRESSURE: 2160200 384.999 -13.8852 331.285 -83.5984 243.123 212.713 168.405 161.205 -1613.83 PRESSAVG: 2160200 723.21 -23.5725 126.857 -23.5725 536.637 78.5548 97.1364 73.4937 -1241.62 GPRESSAVG: 2160200 719.414 -10.8419 126.222 -26.2778 540.231 65.7916 99.2325 74.7433 -1236.35 ENERGY: 2160200 6410.6629 12202.4620 5008.0742 253.8449 -113020.1525 987.6786 1.4451 0.0000 35184.9113 -52971.0736 308.2683 -88155.9848 -52788.8199 309.0602 -12360.9524 -328.5711 457319.2886 6.0771 7.7639 LDB: ============= START OF LOAD BALANCING ============== 50309.2 LDB: ============== END OF LOAD BALANCING =============== 50309.2 SMD 2160300 -24.2165 -2.57385 -16.7128 0 -0 33.8895 PRESSURE: 2160300 -11198.7 47.7689 -185.095 47.7689 -10691.9 -463.146 -204.763 -472.551 -13366.9 GPRESSURE: 2160300 1080.32 205.968 -27.3713 -156.379 908.376 -281.843 -32.2787 -319.712 -1247.62 PRESSAVG: 2160300 643.62 53.9431 86.567 53.9431 575.439 -23.5127 78.4758 -41.4366 -1289.21 GPRESSAVG: 2160300 643.595 47.2938 81.5045 58.5945 578.611 -16.2242 79.7732 -29.1625 -1298.97 ENERGY: 2160300 6392.4178 12242.3981 5011.4900 259.3501 -113265.6439 1411.1650 2.8253 0.0000 35027.5662 -52918.4315 306.8898 -87945.9977 -52735.0819 308.5950 -11752.4950 247.0228 456343.8083 -23.3845 -25.5872 LDB: ============= START OF LOAD BALANCING ============== 50311.6 LDB: TIME 50311.6 LOAD: AVG 1.53723 MAX 1.56828 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25546 LDB: TIME 50311.6 LOAD: AVG 1.53723 MAX 1.56828 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25546 LDB: ============== END OF LOAD BALANCING =============== 50311.6 SMD 2160400 -23.9713 -2.64839 -15.9365 0 0 -20.1121 PRESSURE: 2160400 -12105.5 -186.717 106.447 -186.717 -11790.7 -263.579 92.6306 -276.333 -13125.6 GPRESSURE: 2160400 195.316 -80.0167 145.837 15.9226 364.142 -9.68836 121.236 -248.86 -1360.56 PRESSAVG: 2160400 663.979 30.907 48.2447 30.907 379.025 -160.821 33.3121 -169.415 -1088.39 GPRESSAVG: 2160400 670.972 40.3016 45.5332 33.5559 370.707 -154.013 24.0476 -178.699 -1079.22 ENERGY: 2160400 6443.0483 12210.4126 5031.0587 240.0235 -112960.1762 983.5177 2.1464 0.0000 34990.9801 -53058.9890 306.5692 -88049.9691 -52879.4028 307.8628 -12340.6018 -267.0349 457526.7632 -15.1287 -12.5123 SMD 2160500 -24.0478 -2.28565 -15.866 0 0 -25.0836 PRESSURE: 2160500 -11154.5 -148.993 66.3415 -148.993 -11679 -225.039 53.067 -227.655 -12885.7 GPRESSURE: 2160500 856.066 -36.0292 155.142 164.125 341.762 -97.7973 80.5868 -322.271 -1076.56 PRESSAVG: 2160500 654.464 -23.7252 44.1385 -23.7252 468.632 -82.1788 30.7879 -87.544 -1075.19 GPRESSAVG: 2160500 659.609 -29.2812 39.1415 -20.2379 472.966 -88.3056 38.2961 -89.452 -1078.35 ENERGY: 2160500 6347.4031 12152.9522 5015.4808 241.8111 -113348.2861 1325.3441 1.4222 0.0000 35260.2674 -53003.6052 308.9285 -88263.8725 -52814.8789 308.3519 -11906.4332 40.4240 457939.8626 15.9685 18.0757 SMD 2160600 -24.2423 -2.37303 -15.5715 0 0 -45.615 PRESSURE: 2160600 -11560.6 -61.3686 -28.6232 -61.3686 -11746.1 -42.0982 -54.5926 -48.6695 -13829.8 GPRESSURE: 2160600 549.462 -29.5017 -85.152 -62.1112 465.018 -44.419 12.1634 43.3085 -1435.35 PRESSAVG: 2160600 764.298 -25.5347 97.6614 -25.5347 448.392 -125.398 80.4734 -132.365 -1173.25 GPRESSAVG: 2160600 755.865 -18.8224 101.174 -32.3959 459.199 -122.78 75.0375 -120.631 -1168.97 ENERGY: 2160600 6354.3644 12232.6172 5015.5855 251.1313 -113541.8298 1345.4273 1.8046 0.0000 35335.1122 -53005.7872 309.5843 -88340.8994 -52816.2257 308.2471 -12378.8226 -140.2915 457084.2544 13.1465 15.3659 SMD 2160700 -24.4497 -2.76566 -16.0193 0 0 -14.5686 PRESSURE: 2160700 -11606 -69.3291 105.161 -69.3291 -11784.1 -174.506 78.8696 -185.272 -13430.7 GPRESSURE: 2160700 792.043 6.19679 221.104 -89.0805 585.816 -47.7093 135.341 9.48986 -1282.47 PRESSAVG: 2160700 698.471 21.282 164.026 21.282 524.002 -110.363 137.043 -120.881 -1193.68 GPRESSAVG: 2160700 700.556 18.6286 158.343 23.8468 517.753 -115.839 146.726 -125.004 -1193.39 ENERGY: 2160700 6520.5735 12181.9127 5054.7026 248.7609 -113486.4415 1289.6000 2.0424 0.0000 35172.2876 -53016.5619 308.1577 -88188.8494 -52834.4012 308.7284 -12273.6026 31.7959 457383.8580 9.5987 8.3079 SMD 2160800 -24.2216 -2.89353 -16.3205 0 -0 6.28622 PRESSURE: 2160800 -11309.3 274.331 75.446 274.331 -11521.1 -155.001 50.4805 -159.583 -13503.8 GPRESSURE: 2160800 893.273 172.414 -9.20679 60.8218 688.12 -92.8946 -183.892 -118.832 -1557.45 PRESSAVG: 2160800 736.614 96.5969 117.972 96.5969 466.455 -6.13188 91.2105 -12.3254 -1255.4 GPRESSAVG: 2160800 736.226 95.8622 133.141 98.0403 456.65 -7.98784 67.3834 -15.0958 -1260.86 ENERGY: 2160800 6313.0728 12260.1816 5079.4310 265.4651 -113403.9706 1251.0078 1.7505 0.0000 35201.2028 -53031.8590 308.4110 -88233.0618 -52847.7479 308.8114 -12111.3980 7.9802 457146.0255 -17.4424 -22.6610 SMD 2160900 -24.321 -3.03779 -16.449 0 -0 15.1498 PRESSURE: 2160900 -11611 -191.312 -187.946 -191.312 -12028 153.24 -218.291 145.087 -13207.4 GPRESSURE: 2160900 423.603 -253.76 -201.442 -151.658 128.676 103.777 -107.325 114.752 -1229.5 PRESSAVG: 2160900 713.978 7.03089 132.793 7.03089 573.584 -98.1579 103.685 -105.452 -1180.08 GPRESSAVG: 2160900 704.048 11.48 134.042 -1.81847 583.575 -101.589 112.987 -112.047 -1186.85 ENERGY: 2160900 6358.6644 12244.6371 5094.0333 238.3976 -113081.8454 1108.2218 2.8530 0.0000 34958.3044 -53076.7339 306.2829 -88035.0383 -52883.6182 308.6683 -12282.1630 -225.7387 457179.8887 35.8268 33.5909 SMD 2161000 -24.4422 -2.86247 -16.5417 0 -0 21.5206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2161000 -10914.3 -8.03298 23.79 -8.03298 -11662.5 -60.9188 -5.25083 -69.3614 -12822.6 GPRESSURE: 2161000 1008.52 -106.158 109.757 -105.174 573.58 -34.3744 216.902 -38.4321 -762.105 PRESSAVG: 2161000 617.643 -73.6101 112.459 -73.6101 482.244 1.45191 79.2893 -5.04993 -1147.65 GPRESSAVG: 2161000 630.696 -64.1151 102.18 -72.9289 477.221 18.614 92.0656 1.62843 -1136.16 TIMING: 2161000 CPU: 50283.4, 0.0232189/step Wall: 50283.4, 0.0232189/step, 24.7604 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2161000 6401.0986 12148.4692 5026.3784 231.1701 -113435.3772 1347.9995 3.1115 0.0000 35205.7702 -53071.3796 308.4511 -88277.1498 -52884.0127 308.1183 -11799.7949 273.3309 456178.8472 -15.9194 -9.4155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2161000 WRITING COORDINATES TO DCD FILE AT STEP 2161000 WRITING COORDINATES TO RESTART FILE AT STEP 2161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2161000 FINISHED WRITING RESTART VELOCITIES SMD 2161100 -24.3028 -2.8127 -16.2932 0 -0 4.18235 PRESSURE: 2161100 -11273.7 -75.3932 -135.929 -75.3932 -11339 7.30677 -164.856 0.885232 -13566.4 GPRESSURE: 2161100 816.258 -117.46 -50.5066 61.4197 871.45 -156.241 16.0223 -81.0552 -1305.7 PRESSAVG: 2161100 747.946 -44.3111 146.187 -44.3111 499.877 -43.2673 120.31 -55.43 -1175.98 GPRESSAVG: 2161100 742.557 -49.7504 143.929 -34.6633 507.995 -48.6718 122.584 -56.2582 -1178.57 ENERGY: 2161100 6316.0545 12178.7458 5072.8745 252.4106 -113603.4372 1428.6259 2.7503 0.0000 35192.6075 -53159.3680 308.3357 -88351.9756 -52970.1217 308.5073 -12059.6903 127.3356 456181.2362 23.9469 23.9925 SMD 2161200 -23.9833 -2.56878 -16.4582 0 -0 15.5762 PRESSURE: 2161200 -11299.1 -88.6091 172.908 -88.6091 -11785.9 -85.0967 145.318 -82.2935 -13350.7 GPRESSURE: 2161200 567.23 -81.2165 292.279 -246.695 389.833 35.4064 78.4586 112.67 -1000.11 PRESSAVG: 2161200 696.86 -26.8362 98.5981 -26.8362 386.873 -101.653 69.9833 -100.021 -1119.17 GPRESSAVG: 2161200 697.274 -30.7581 92.2284 -27.2554 380.021 -101.831 60.9873 -94.2903 -1115.17 ENERGY: 2161200 6352.6631 12148.2880 5037.9235 227.8197 -113486.8855 1304.2785 2.9761 0.0000 35241.7058 -53171.2307 308.7659 -88412.9365 -52984.4246 308.0265 -12145.2484 -14.3504 456758.7071 -11.8129 -12.6251 SMD 2161300 -24.1892 -2.29904 -16.9255 0 -0 47.9773 PRESSURE: 2161300 -11299.2 -102.014 -160.697 -102.014 -12031 -368.979 -189.422 -360.607 -13499.3 GPRESSURE: 2161300 698.935 13.7212 23.1018 44.244 205.838 -191.69 36.0327 84.4057 -977.288 PRESSAVG: 2161300 657.407 -82.9932 106.266 -82.9932 296.139 -71.3012 80.0224 -65.2795 -1021.25 GPRESSAVG: 2161300 658.415 -86.5421 122.41 -79.8794 294.201 -70.295 70.7335 -71.3209 -1022.01 ENERGY: 2161300 6398.9599 12249.7860 5063.4451 238.3713 -113942.6516 1570.1225 3.3192 0.0000 35180.1501 -53238.4975 308.2266 -88418.6476 -53054.1474 308.5592 -12276.4912 -24.1717 455746.2382 -22.5692 -23.1310 SMD 2161400 -24.4689 -2.45814 -16.9408 0 -0 48.9695 PRESSURE: 2161400 -11657.1 144.382 59.6219 144.382 -11977.6 -285.864 30.911 -268.411 -12950.8 GPRESSURE: 2161400 550.388 64.6585 -35.32 53.9195 426.899 -172.385 -68.6019 29.8386 -624.826 PRESSAVG: 2161400 789.824 -9.13745 73.971 -9.13745 433.077 -134.596 44.6124 -118.234 -1084.26 GPRESSAVG: 2161400 787.227 -7.38131 74.2113 -17.242 435.023 -138.967 57.0668 -117.248 -1084.35 ENERGY: 2161400 6402.7239 12237.8246 5033.1100 254.1332 -113524.2074 1240.5347 5.0336 0.0000 35118.0983 -53232.7491 307.6829 -88350.8473 -53047.9900 308.6228 -12195.1515 117.4873 456188.8008 46.2121 45.9655 SMD 2161500 -24.7161 -2.89055 -16.8843 0 -0 44.9759 PRESSURE: 2161500 -11483.2 217.18 349.738 217.18 -11782.2 -361.425 317.608 -339.733 -13193.3 GPRESSURE: 2161500 664.789 211.626 336.734 222.476 286.48 -50.1836 229.001 -160.69 -1168.15 PRESSAVG: 2161500 791.594 81.9152 143.464 81.9152 309.888 -101.134 116.598 -81.6416 -1175.28 GPRESSAVG: 2161500 798.667 74.8705 136.868 86.2488 307.304 -99.1791 108.645 -75.4298 -1187.47 ENERGY: 2161500 6316.8188 12225.7461 4985.6571 261.1850 -113267.0596 1217.7707 5.0211 0.0000 35042.9056 -53211.9553 307.0241 -88254.8608 -53022.6905 308.4356 -12152.9081 -72.2951 456301.3166 -24.5992 -27.1675 SMD 2161600 -24.4453 -2.89705 -17.1358 0 -0 62.3766 PRESSURE: 2161600 -11497.4 226.091 27.6335 226.091 -11777.7 -143.863 -3.13563 -120.208 -13633.1 GPRESSURE: 2161600 769.466 205.865 22.2783 185.107 268.772 -101.263 -98.5016 114.105 -1388.77 PRESSAVG: 2161600 676.969 -35.9548 188.713 -35.9548 497.691 -35.6278 158.762 -13.3918 -1119.62 GPRESSAVG: 2161600 669.167 -35.2221 189.547 -38.3346 497.615 -35.0808 163.336 -24.0314 -1100.94 ENERGY: 2161600 6398.9267 12143.8932 5008.1154 230.3007 -113341.0724 1169.3244 5.4216 0.0000 35197.5334 -53187.5571 308.3789 -88385.0905 -53002.3316 308.2957 -12302.7268 -116.8447 455795.6211 18.3459 21.9489 SMD 2161700 -24.2109 -2.81475 -16.9469 0 -0 49.1819 PRESSURE: 2161700 -12149.1 325.07 269.189 325.07 -12138.1 -495.468 236.645 -472.505 -12995.6 GPRESSURE: 2161700 386.793 78.797 141.136 -36.2791 97.0812 -304.592 223.07 -232.754 -748.863 PRESSAVG: 2161700 722.066 61.4202 151.652 61.4202 404.634 -195.176 121.466 -168.704 -1137.56 GPRESSAVG: 2161700 722.218 68.6205 147.466 56.2838 413.352 -190.098 116.092 -161.028 -1147.54 ENERGY: 2161700 6379.8681 12270.0950 5071.6517 250.5448 -113058.9057 929.7863 5.9134 0.0000 35063.3482 -53087.6982 307.2032 -88151.0464 -52908.0902 308.5746 -12427.6094 -88.3294 455777.6925 -3.6184 -3.9891 SMD 2161800 -24.4291 -2.55924 -17.1085 0 -0 60.344 PRESSURE: 2161800 -11861.3 67.7423 439.529 67.7423 -11358.9 -505.992 413.913 -481.359 -12623.1 GPRESSURE: 2161800 806.549 205.571 140.839 -6.35398 800.443 -225.469 137.908 -72.4452 -535.09 PRESSAVG: 2161800 665.515 30.8431 191.521 30.8431 383.894 -145.038 160.894 -122.066 -1121.69 GPRESSAVG: 2161800 663.917 27.5451 200.088 41.5974 379.599 -141.114 170.951 -131.403 -1125.25 ENERGY: 2161800 6319.2878 12233.6108 5035.4171 241.6982 -113576.6148 1348.7174 5.0497 0.0000 35293.4689 -53099.3648 309.2194 -88392.8337 -52913.3565 308.1682 -11947.7337 357.3005 455226.4201 -24.0944 -27.2464 SMD 2161900 -24.3836 -2.14945 -17.2488 0 -0 70.019 PRESSURE: 2161900 -11046.6 -165.805 -38.5863 -165.805 -11260.1 -159.952 -56.5619 -155.391 -13199.6 GPRESSURE: 2161900 1192.59 -266.866 -75.8231 -237.193 799.112 36.924 -86.2817 -172.933 -885.892 PRESSAVG: 2161900 769.792 -59.3139 114.461 -59.3139 437.895 -96.289 94.2253 -80.1569 -1206.34 GPRESSAVG: 2161900 770.476 -60.868 110.081 -58.8166 438.883 -108.638 92.5938 -79.4019 -1206.98 ENERGY: 2161900 6335.0851 12185.2229 5055.2135 234.2783 -113727.2328 1429.4353 2.4128 0.0000 35367.4107 -53118.1744 309.8673 -88485.5851 -52931.3737 309.3125 -11835.4455 368.6038 455757.5140 0.4485 0.7922 SMD 2162000 -24.4382 -2.07222 -17.4152 0 -0 81.5109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2162000 -11627.2 -325.248 177.015 -325.248 -12008.3 -331.822 178.806 -334.876 -14076.1 GPRESSURE: 2162000 311.738 -277.063 57.7917 -202.667 -24.7207 -204.397 132.164 -62.4615 -1661.46 PRESSAVG: 2162000 749.095 -129.348 96.0054 -129.348 604.469 -205.405 88.1034 -203.559 -1250.76 GPRESSAVG: 2162000 747.546 -120.149 91.9347 -143.11 598.555 -206.665 92.9471 -200.771 -1243.28 TIMING: 2162000 CPU: 50306.6, 0.0232589/step Wall: 50306.6, 0.0232589/step, 24.7966 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2162000 6394.4433 12273.6592 5111.0857 264.3989 -113514.9467 1150.5839 1.4492 0.0000 35224.7030 -53094.6235 308.6169 -88319.3265 -52903.2361 309.1124 -12570.5180 -458.1481 456251.3881 34.2675 34.2722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2162000 WRITING COORDINATES TO DCD FILE AT STEP 2162000 WRITING COORDINATES TO RESTART FILE AT STEP 2162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2162000 FINISHED WRITING RESTART VELOCITIES SMD 2162100 -24.1351 -2.80786 -16.6563 0 -0 28.7155 PRESSURE: 2162100 -10906.9 -90.5283 76.9203 -90.5283 -10926.3 -262.168 70.8431 -252.356 -12719.3 GPRESSURE: 2162100 1469.27 -51.8084 51.8112 -26.4404 1016.69 -108.247 -160.475 -181.787 -648.509 PRESSAVG: 2162100 739.863 -48.2065 182.477 -48.2065 544.691 -92.2034 175.748 -87.268 -1260.19 GPRESSAVG: 2162100 740.566 -54.3116 197.04 -44.018 552.719 -84.3035 181.694 -91.9187 -1257.66 ENERGY: 2162100 6379.0048 12100.8665 5046.5439 249.9727 -113456.5901 1310.6837 1.7771 0.0000 35181.8426 -53185.8988 308.2414 -88367.7414 -53000.6494 308.4881 -11517.4741 612.4832 455690.0191 8.1220 11.8763 SMD 2162200 -23.6138 -2.71636 -16.2785 0 -0 2.39543 PRESSURE: 2162200 -11655.3 219.324 423.733 219.324 -11182.9 -60.187 413.412 -47.4636 -12961.3 GPRESSURE: 2162200 925.145 170.325 173.351 111.185 558.545 -22.8906 168.314 -76.8141 -1168.88 PRESSAVG: 2162200 794.987 -88.2997 126.965 -88.2997 567.046 -94.5776 117.453 -84.2975 -1275.02 GPRESSAVG: 2162200 802.259 -84.0188 128.703 -93.1578 563.155 -97.4483 103.434 -78.1802 -1283.97 ENERGY: 2162200 6346.4003 12219.3805 5079.0959 227.3778 -113466.8079 1329.7327 0.8880 0.0000 35081.9955 -53181.9372 307.3666 -88263.9328 -52994.4538 308.0716 -11933.1585 104.9379 456325.2833 29.0035 27.1494 SMD 2162300 -23.6924 -2.90879 -15.9449 0 0 -20.8479 PRESSURE: 2162300 -11490 -149.508 157.035 -149.508 -11437.8 8.7526 137.638 32.7851 -13343.3 GPRESSURE: 2162300 625.589 -99.1514 281.784 -144.621 508.796 -41.1356 165.14 68.9987 -968.178 PRESSAVG: 2162300 697.002 -32.4144 158.612 -32.4144 565.723 -41.6055 143.044 -23.5122 -1269.56 GPRESSAVG: 2162300 698.729 -25.0164 149.947 -21.4207 570.252 -49.1937 142.274 -18.1021 -1270.69 ENERGY: 2162300 6359.6229 12248.7896 5085.7918 233.9380 -113467.6284 1345.5893 2.2711 0.0000 35086.0757 -53105.5501 307.4024 -88191.6257 -52920.5569 308.4064 -12090.3470 55.4024 456710.9679 -2.2791 -0.5700 SMD 2162400 -24.1669 -2.5654 -16.0928 0 0 -10.645 PRESSURE: 2162400 -11350.5 78.1931 60.9359 78.1931 -11500.2 -342.967 33.3685 -316.613 -13701.3 GPRESSURE: 2162400 729.114 132.41 173.562 58.4145 407.192 -192.602 164.481 -397.664 -1124.14 PRESSAVG: 2162400 681.809 29.5831 139.855 29.5831 576.518 -135.061 113.566 -110.721 -1257.95 GPRESSAVG: 2162400 675.908 18.4826 139.877 29.7679 575.521 -131.805 114.429 -116.654 -1251.09 ENERGY: 2162400 6309.2888 12179.5832 5079.1821 246.0977 -113228.4966 1245.0945 3.3082 0.0000 35090.7848 -53075.1573 307.4436 -88165.9421 -52893.7607 308.2051 -12183.9867 4.0556 457575.2995 0.1247 0.1125 SMD 2162500 -24.4414 -2.23884 -16.6599 0 -0 28.6851 PRESSURE: 2162500 -12112.3 202.926 88.3857 202.926 -12079.5 -235.99 63.5759 -213.422 -13877.4 GPRESSURE: 2162500 170.694 251.82 137.551 249.525 222.739 -185.872 213.416 -200.032 -1553.29 PRESSAVG: 2162500 672.663 107.172 -12.3219 107.172 595.928 -109.267 -36.6172 -83.8558 -1253.2 GPRESSAVG: 2162500 666.86 111.855 -14.3478 97.0237 586.377 -121.585 -29.3343 -77.3763 -1254.95 ENERGY: 2162500 6395.0728 12189.4889 5027.3809 256.9760 -112978.9453 970.8947 3.5713 0.0000 35203.2997 -52932.2610 308.4294 -88135.5607 -52746.7324 308.3295 -12689.7006 -386.6201 457539.5387 5.1289 -0.5710 SMD 2162600 -24.2963 -2.04901 -16.7221 0 -0 32.9374 PRESSURE: 2162600 -10402.8 -118.846 -169.982 -118.846 -11228.6 -608.62 -200.9 -580.658 -13450.3 GPRESSURE: 2162600 1509.8 -159.073 4.11485 -45.972 822.298 -514.559 74.6543 -442.467 -1047.73 PRESSAVG: 2162600 787.921 10.3952 33.6712 10.3952 542.919 -4.92899 2.48528 19.6365 -1264.23 GPRESSAVG: 2162600 784.903 3.08885 32.9636 24.7919 546.46 9.16056 -5.14933 15.2432 -1262.14 ENERGY: 2162600 6282.6020 12315.2550 5018.3869 262.4039 -113323.5440 1388.8585 4.4093 0.0000 35143.0272 -52908.6012 307.9013 -88051.6284 -52723.2756 308.9211 -11693.8868 428.1227 457064.9703 22.2036 23.0745 SMD 2162700 -24.2463 -2.04281 -17.2431 0 -0 69.0683 PRESSURE: 2162700 -11132.7 49.1599 284.432 49.1599 -11206.7 -39.2282 256.304 -8.62882 -12964.7 GPRESSURE: 2162700 692.353 44.3574 274.078 181.248 579.651 -37.578 224.848 118.887 -1114.87 PRESSAVG: 2162700 658.247 37.314 114.563 37.314 590.387 -119.493 89.2895 -93.3099 -1218.03 GPRESSAVG: 2162700 671.507 37.2147 109.377 40.1543 591.23 -127.13 91.1844 -88.6548 -1222.01 ENERGY: 2162700 6303.7029 12266.4084 5089.5249 250.0783 -113552.9981 1359.4109 4.1967 0.0000 35391.4047 -52888.2712 310.0775 -88279.6759 -52702.2644 309.4593 -11768.0512 52.3766 456349.7896 10.2005 13.5755 SMD 2162800 -24.4791 -2.58543 -17.3943 0 -0 79.5079 PRESSURE: 2162800 -11380 154.014 105.823 154.014 -10912.5 -209.654 80.798 -191.354 -13436.4 GPRESSURE: 2162800 577.406 172.855 -57.7584 134.098 906.387 -13.8464 89.5358 59.8703 -1245.48 PRESSAVG: 2162800 732.941 28.6997 28.8612 28.6997 646.151 -79.6757 3.30386 -56.2408 -1403.84 GPRESSAVG: 2162800 740.336 36.3336 31.8515 21.3392 636.486 -78.7529 4.87185 -57.2061 -1397.12 ENERGY: 2162800 6348.9367 12157.2289 5061.3275 245.7944 -113443.5729 1320.6193 1.8846 0.0000 35392.1789 -52915.6025 310.0843 -88307.7814 -52727.3247 310.0334 -11909.6297 79.4366 455576.1459 -8.2508 -6.7664 SMD 2162900 -24.8366 -3.17048 -17.6052 0 -0 94.0898 PRESSURE: 2162900 -11650.6 -6.82489 193.828 -6.82489 -10838.5 58.0562 162.175 71.6831 -13548.3 GPRESSURE: 2162900 651.91 -7.02808 145.744 -156.243 837.918 134.447 26.3278 367.65 -1533.77 PRESSAVG: 2162900 706.097 11.5279 81.3724 11.5279 716.541 -17.2913 51.1282 0.988859 -1357.27 GPRESSAVG: 2162900 698.632 6.49097 75.69 9.22374 728.828 -3.4476 53.6782 -4.46482 -1358.35 ENERGY: 2162900 6337.1471 12300.4175 5060.7614 247.5651 -113316.6442 1150.4341 2.3749 0.0000 35288.0380 -52929.9061 309.1718 -88217.9441 -52741.5054 309.6636 -12012.4250 -14.6484 456879.2898 21.7896 23.0372 SMD 2163000 -24.7533 -3.40975 -17.7648 0 -0 105.105 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2163000 -11554.4 -67.8532 495.345 -67.8532 -11213.7 85.7204 465.998 100.727 -13562.1 GPRESSURE: 2163000 791.181 -104.401 312.294 -166.502 709.413 175.664 363.558 179.221 -1286.98 PRESSAVG: 2163000 643.042 -25.0361 105.486 -25.0361 571.44 6.55812 73.5939 20.1759 -1282.38 GPRESSAVG: 2163000 640.569 -25.1826 114.745 -24.2761 571.047 -2.45126 69.3958 6.86684 -1275.02 TIMING: 2163000 CPU: 50329.8, 0.0231823/step Wall: 50329.8, 0.0231823/step, 24.7085 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2163000 6387.1844 12237.3904 5080.3936 245.2177 -113139.9437 1225.6587 3.0120 0.0000 35000.1558 -52960.9311 306.6496 -87961.0869 -52774.1164 309.1263 -12110.0824 71.2029 456943.6296 -22.6314 -21.1349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2163000 WRITING COORDINATES TO DCD FILE AT STEP 2163000 WRITING COORDINATES TO RESTART FILE AT STEP 2163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2163000 FINISHED WRITING RESTART VELOCITIES SMD 2163100 -24.9028 -3.36738 -17.9413 0 -0 117.303 PRESSURE: 2163100 -12353.2 84.6189 46.8786 84.6189 -11778.5 303.314 26.0226 324.399 -13975.5 GPRESSURE: 2163100 42.5671 59.1813 -198.774 90.3421 367.616 283.365 125.302 280.926 -1695.53 PRESSAVG: 2163100 664.116 -42.6537 149.799 -42.6537 549.396 91.2822 125.427 108.889 -1187.75 GPRESSAVG: 2163100 670.617 -40.2179 153.471 -35.1854 550.828 86.2594 121.336 119.498 -1195.74 ENERGY: 2163100 6347.6635 12276.0792 5049.6554 236.8633 -113067.7876 1103.2450 3.1113 0.0000 35161.0302 -52890.1399 308.0591 -88051.1700 -52703.9068 308.3476 -12702.3875 -428.4478 457366.7833 8.5859 8.5692 SMD 2163200 -24.8645 -3.52282 -17.3213 0 -0 74.1559 PRESSURE: 2163200 -12012.1 -144.997 218.096 -144.997 -11277.4 203.917 205.564 215.681 -13983.7 GPRESSURE: 2163200 505.059 -80.0291 146.427 -86.0574 722.098 246.48 115.827 242.684 -1505.68 PRESSAVG: 2163200 703.982 46.0464 124.993 46.0464 626.837 67.5901 108.54 82.677 -1286.1 GPRESSAVG: 2163200 700.137 54.9525 128.649 36.3353 620.862 74.4974 119.518 78.2015 -1282.12 ENERGY: 2163200 6283.5366 12258.8925 5032.0494 253.2564 -113391.5039 1280.8689 2.3368 0.0000 35297.4062 -52983.1572 309.2539 -88280.5634 -52793.5941 308.8313 -12424.4202 -92.8407 456370.6086 14.9073 12.9604 SMD 2163300 -25.0354 -3.41018 -17.672 0 -0 98.4531 PRESSURE: 2163300 -11581.4 -73.2531 29.6557 -73.2531 -11557.5 26.8875 18.9408 28.8529 -13293.2 GPRESSURE: 2163300 843.823 -22.324 61.0226 -41.3357 586.659 -137.568 86.7651 -99.1036 -1160.49 PRESSAVG: 2163300 705.671 2.43231 89.0498 2.43231 552.307 76.8528 75.492 83.4507 -1339.67 GPRESSAVG: 2163300 695.764 -7.18321 84.8768 5.12229 557.577 73.5162 74.9471 87.6655 -1345.2 ENERGY: 2163300 6340.0507 12231.7846 5126.9224 251.3522 -113268.2381 1264.6923 1.1600 0.0000 35045.4139 -53006.8621 307.0461 -88052.2760 -52831.9933 308.6023 -12144.0098 89.9971 455422.8366 -27.2305 -30.6186 SMD 2163400 -24.6372 -3.25821 -18.0996 0 -0 128.093 PRESSURE: 2163400 -11498.7 -110.448 361.389 -110.448 -10911.3 65.5662 339.771 76.1901 -13321.3 GPRESSURE: 2163400 966.266 25.6448 135 -21.2282 1038.03 -47.2394 219.636 -21.9195 -1155.42 PRESSAVG: 2163400 566.549 -65.0462 138.262 -65.0462 571.42 23.749 124.341 29.3967 -1263.58 GPRESSAVG: 2163400 575.878 -69.6739 140.527 -61.3077 563.379 25.458 125.82 27.4614 -1263.82 ENERGY: 2163400 6365.6506 12160.9722 5083.1410 251.5805 -113584.7665 1320.1942 1.3322 0.0000 35418.3892 -52983.5067 310.3139 -88401.8958 -52798.9929 309.0394 -11910.4254 282.9580 455293.8216 -41.8698 -41.5199 SMD 2163500 -24.4835 -3.40038 -17.8012 0 -0 107.292 PRESSURE: 2163500 -11114.8 -102.301 340.744 -102.301 -11307.4 146.035 332.768 160.855 -12959.2 GPRESSURE: 2163500 904.275 23.215 322.316 37.936 546.276 11.2684 229.093 60.917 -807.383 PRESSAVG: 2163500 641.093 40.6261 167.831 40.6261 583.276 145.178 154.156 162.534 -1237.1 GPRESSAVG: 2163500 646.791 35.348 159.238 31.5466 586.565 136.228 145.093 167.048 -1245.34 ENERGY: 2163500 6384.0189 12299.8333 5008.3942 241.2359 -113364.9324 1142.1911 1.3148 0.0000 35262.1663 -53025.7778 308.9452 -88287.9441 -52838.2090 309.1805 -11793.7876 214.3892 455947.0824 -4.2438 -3.9948 SMD 2163600 -24.7573 -3.28476 -17.5511 0 -0 89.845 PRESSURE: 2163600 -12018.5 -145.931 131.629 -145.931 -11289.9 127.613 128.794 137.58 -14026.1 GPRESSURE: 2163600 219.294 4.50098 133.739 -6.21674 305.873 119.017 221.307 23.5161 -1842.27 PRESSAVG: 2163600 645.137 -28.2089 159.311 -28.2089 548.83 82.7727 155.979 92.4358 -1301.65 GPRESSAVG: 2163600 640.221 -21.9406 161.447 -22.8452 550.567 92.321 156.591 92.8626 -1293.82 ENERGY: 2163600 6423.0557 12200.4283 5058.7410 280.0885 -113146.0377 903.4179 1.8829 0.0000 35319.8792 -52958.5442 309.4508 -88278.4234 -52773.3481 309.1062 -12444.8065 -439.0334 456318.7377 -35.8954 -34.3429 SMD 2163700 -24.7574 -3.10411 -17.2662 0 -0 69.9801 PRESSURE: 2163700 -11306.2 217.501 265.771 217.501 -11105.9 115.733 258.245 108.427 -13309.7 GPRESSURE: 2163700 692.349 41.869 265.918 103.96 775.282 167.2 203.037 203.85 -1160.48 PRESSAVG: 2163700 770.654 -33.7708 198.065 -33.7708 556.815 113.558 190.975 113.458 -1308.55 GPRESSAVG: 2163700 767.932 -27.8869 198.604 -31.6075 563.112 112.617 185.933 112.491 -1309.36 ENERGY: 2163700 6423.0387 12293.2220 5027.4492 240.7084 -113278.2684 1280.4637 1.4325 0.0000 35144.6775 -52867.2765 307.9158 -88011.9539 -52688.2616 309.7805 -11907.2671 102.3846 455774.2418 6.3080 7.2280 SMD 2163800 -24.7622 -2.98973 -17.7037 0 -0 100.31 PRESSURE: 2163800 -12075.3 126.125 230.074 126.125 -11531 -40.5215 218.221 -35.7919 -13405.5 GPRESSURE: 2163800 213.862 87.9351 56.7136 52.7836 484.038 -19.1711 169.72 60.0024 -1282.05 PRESSAVG: 2163800 663.606 -44.5633 201.697 -44.5633 600.013 -53.3503 198.098 -56.6435 -1342.7 GPRESSAVG: 2163800 666.466 -56.6097 198.838 -50.0657 595.746 -51.9121 201.923 -50.435 -1339.43 ENERGY: 2163800 6415.5566 12161.8729 5059.2970 269.6450 -113443.3320 1215.5191 1.6406 0.0000 35490.8973 -52828.9035 310.9492 -88319.8008 -52646.6245 310.5127 -12337.2582 -194.7160 456119.5053 -26.3606 -25.7382 SMD 2163900 -24.5907 -2.56767 -18.0731 0 -0 125.903 PRESSURE: 2163900 -12347.4 -128.052 638.8 -128.052 -12148.6 263.956 632.705 265.094 -13441.7 GPRESSURE: 2163900 172.11 -36.3439 481.364 -188.491 218.775 201.563 392.901 259.333 -1562.81 PRESSAVG: 2163900 688.859 -7.89336 126.256 -7.89336 535.286 80.483 122.488 82.7388 -1251.14 GPRESSAVG: 2163900 693.116 -5.10155 130.837 -6.77718 527.487 77.5349 127.158 82.6779 -1253.16 ENERGY: 2163900 6518.0054 12282.0645 5063.7749 258.2741 -113600.2441 1240.4235 0.8163 0.0000 35381.4748 -52855.4107 309.9905 -88236.8854 -52672.7206 310.6887 -12645.9080 -390.6410 455806.6733 -8.9979 -10.8520 SMD 2164000 -24.5527 -2.77018 -17.5108 0 -0 86.7633 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2164000 -11457.1 300.734 372.112 300.734 -12352.7 -151.183 368.435 -149.96 -13494.5 GPRESSURE: 2164000 905.28 209.182 244.466 62.376 267.328 -29.2572 374.988 2.89313 -1219.45 PRESSAVG: 2164000 817.59 -4.59387 178.306 -4.59387 538.267 73.401 172.58 77.6917 -1290.58 GPRESSAVG: 2164000 814.928 -2.7018 167.624 -4.27916 552.506 71.7367 177.488 73.8492 -1288.72 TIMING: 2164000 CPU: 50353.1, 0.0232359/step Wall: 50353.1, 0.0232359/step, 24.7591 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2164000 6469.6781 12206.4862 5037.0179 253.5068 -113042.8890 991.9658 1.3339 0.0000 35168.6750 -52914.2253 308.1261 -88082.9003 -52733.4127 309.9306 -12434.7403 -15.6144 456315.2247 21.7578 26.2384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2164000 WRITING COORDINATES TO DCD FILE AT STEP 2164000 WRITING COORDINATES TO RESTART FILE AT STEP 2164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2164000 FINISHED WRITING RESTART VELOCITIES SMD 2164100 -24.6633 -2.79078 -16.6815 0 -0 29.0768 PRESSURE: 2164100 -11459.6 75.9361 299.068 75.9361 -12338.7 52.3926 294.292 53.1303 -13721.6 GPRESSURE: 2164100 770.199 -118.543 279.805 -99.7842 127.701 188.833 240.666 100.21 -1479.26 PRESSAVG: 2164100 740.284 29.9697 155.378 29.9697 360.773 40.5328 150.582 39.3879 -1248.34 GPRESSAVG: 2164100 740.999 27.9358 157.771 33.136 351.019 34.2127 148.744 35.6383 -1247.59 ENERGY: 2164100 6459.9455 12204.6955 5028.1171 264.0520 -113409.9024 1209.8902 1.7637 0.0000 35329.4537 -52911.9846 309.5347 -88241.4384 -52731.2021 309.4308 -12506.6175 -193.7870 454753.4925 -49.0935 -51.8585 SMD 2164200 -24.7195 -3.09701 -16.1338 0 0 -9.04431 PRESSURE: 2164200 -10941.6 -554.667 286.458 -554.667 -11853.7 -51.591 279.175 -41.8343 -13271.9 GPRESSURE: 2164200 1086.15 -338.738 137.895 -599.504 447.095 -55.8874 122.029 -72.8641 -1266.2 PRESSAVG: 2164200 918.148 -27.4226 57.0116 -27.4226 496.929 -6.06193 51.2653 -1.70692 -1350 GPRESSAVG: 2164200 911.727 -14.2046 65.569 -28.8767 495.485 5.269 48.5388 0.405529 -1359.11 ENERGY: 2164200 6284.4457 12321.7883 5005.3002 244.8932 -113288.3502 1191.6574 1.0104 0.0000 35378.6193 -52860.6358 309.9655 -88239.2550 -52671.9350 310.2256 -12022.3920 89.0168 454742.8225 21.6917 16.0352 LDB: ============= START OF LOAD BALANCING ============== 50402.1 LDB: ============== END OF LOAD BALANCING =============== 50402.1 SMD 2164300 -24.1901 -3.43506 -16.2871 0 -0 1.53641 PRESSURE: 2164300 -11378.5 -82.907 242.22 -82.907 -12059.4 -132.759 237.8 -126.171 -13041.2 GPRESSURE: 2164300 647.417 -34.3975 137.45 -59.7243 348.475 -111.415 151.863 -281.267 -1162.39 PRESSAVG: 2164300 827.393 -42.8902 128.992 -42.8902 367.23 -38.9166 123.131 -28.1726 -1191.79 GPRESSAVG: 2164300 831.367 -49.5574 129.053 -42.58 373.932 -41.6586 119.465 -34.8401 -1185.82 ENERGY: 2164300 6281.8632 12283.2572 5008.3069 242.3897 -113384.1188 1174.1906 0.7627 0.0000 35476.8169 -52916.5315 310.8258 -88393.3485 -52726.5938 309.8185 -12159.7066 -55.4989 455797.1395 0.9453 6.4937 LDB: ============= START OF LOAD BALANCING ============== 50404.4 LDB: TIME 50404.4 LOAD: AVG 1.55127 MAX 1.59338 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2677 LDB: TIME 50404.4 LOAD: AVG 1.55127 MAX 1.59338 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2677 LDB: ============== END OF LOAD BALANCING =============== 50404.4 SMD 2164400 -23.9327 -3.12421 -16.8083 0 -0 37.6787 PRESSURE: 2164400 -11477.7 -96.9543 439.978 -96.9543 -11686.4 111.216 432.173 123.099 -13099.4 GPRESSURE: 2164400 659.429 212.559 311.931 77.2967 825.145 90.3276 124.822 -117.008 -981.165 PRESSAVG: 2164400 762.297 -119.596 207.903 -119.596 449.99 24.9561 202.982 35.6537 -1218.68 GPRESSAVG: 2164400 769.483 -123.577 211.411 -114.323 448.159 21.446 204.473 34.2305 -1223.49 ENERGY: 2164400 6436.9781 12228.6719 5086.7414 266.1495 -113079.3242 1023.2061 1.7965 0.0000 35179.1314 -52856.6494 308.2177 -88035.7808 -52673.9245 309.8573 -12087.8275 167.8032 455316.3867 -2.1324 -1.9492 SMD 2164500 -24.1351 -2.90271 -17.0048 0 -0 51.2607 PRESSURE: 2164500 -11493.4 -342.117 425.666 -342.117 -12325.7 139.354 419.065 153.168 -13495.4 GPRESSURE: 2164500 1052.71 -48.1616 286.467 -223.873 246.811 126.78 288.557 -111.294 -1120.02 PRESSAVG: 2164500 714.744 3.40851 196.642 3.40851 456.403 122.434 189.347 134.272 -1152.45 GPRESSAVG: 2164500 706.993 8.75257 194.369 -0.952453 458.611 127.096 180.412 139.658 -1146.82 ENERGY: 2164500 6400.5457 12257.8689 5059.1694 260.9737 -113175.2955 1024.8396 2.9471 0.0000 35329.6503 -52839.3010 309.5364 -88168.9513 -52648.5442 310.2394 -12438.1487 59.8341 455061.9731 6.2327 6.2624 SMD 2164600 -24.4146 -2.49018 -16.392 0 -0 8.61245 PRESSURE: 2164600 -11564.5 -244.814 354.216 -244.814 -11701.6 461.469 358.809 468.102 -12997.3 GPRESSURE: 2164600 805.821 -193.727 89.1142 -212.356 590.111 340.294 155.007 297.654 -932.574 PRESSAVG: 2164600 679.082 -41.8426 238.339 -41.8426 451.751 45.1715 234.182 54.9031 -1095.14 GPRESSAVG: 2164600 680.658 -48.0913 233.399 -38.5298 452.94 51.2913 244.146 51.4657 -1097.01 ENERGY: 2164600 6360.2962 12239.3102 5046.5380 260.4680 -113326.4889 1219.8669 1.6596 0.0000 35407.4163 -52790.9336 310.2178 -88198.3499 -52606.9756 309.8040 -12087.7573 154.4525 455509.3503 11.8987 12.1953 SMD 2164700 -24.4451 -2.09996 -16.1737 0 0 -6.61861 PRESSURE: 2164700 -11689 -246.842 437.096 -246.842 -12199.6 448.598 456.597 456.122 -13780.7 GPRESSURE: 2164700 715.615 -17.4354 236.657 1.80033 197.556 452.805 327.093 432.105 -1585.27 PRESSAVG: 2164700 746.462 -0.605033 152.835 -0.605033 408.401 135.199 161 142.239 -1169.61 GPRESSAVG: 2164700 743.148 2.03658 156.921 -3.71099 405.236 133.446 163.091 147.57 -1174.61 ENERGY: 2164700 6383.5089 12306.3396 5069.5335 255.6760 -113343.5128 1100.9212 2.0086 0.0000 35384.7935 -52840.7316 310.0196 -88225.5250 -52642.0427 309.9844 -12556.4215 -224.0339 455123.2646 -4.9171 -8.7413 SMD 2164800 -24.4345 -2.29519 -16.5107 0 -0 16.7236 PRESSURE: 2164800 -11742.5 -277.036 504.745 -277.036 -11672.7 328.496 507.787 348.405 -13162.7 GPRESSURE: 2164800 734.066 31.7005 373.557 -140.534 450.288 11.2205 550.98 250.058 -1077.77 PRESSAVG: 2164800 826.504 -89.9409 256.861 -89.9409 364.515 150.453 270.113 162.207 -1175.91 GPRESSAVG: 2164800 816.166 -77.3541 247.487 -87.6111 366.863 138.128 266.645 162.347 -1174.25 ENERGY: 2164800 6471.3464 12224.4132 5054.2843 256.1597 -113193.3535 1125.6232 4.0912 0.0000 35264.7765 -52792.6591 308.9680 -88057.4356 -52613.1251 310.1442 -12192.6625 35.5268 455740.9694 5.0359 2.9270 SMD 2164900 -24.4045 -2.47234 -16.1766 0 0 -6.55802 PRESSURE: 2164900 -11412.1 -488.936 127.577 -488.936 -11547.5 7.33258 124.259 19.5795 -13007.3 GPRESSURE: 2164900 636.285 -102.219 83.2036 -254.005 429.483 -6.0955 69.3982 117.124 -949.969 PRESSAVG: 2164900 653.444 -100.545 82.5045 -100.545 490.11 -11.4276 78.3438 7.22982 -1170.71 GPRESSAVG: 2164900 657.913 -100.799 87.3318 -104.637 483.591 -4.29123 80.7869 13.916 -1175.01 ENERGY: 2164900 6437.7319 12198.5546 5026.6249 242.7029 -113252.8726 1386.6765 2.6834 0.0000 35210.2392 -52747.6592 308.4902 -87957.8985 -52565.5153 309.5105 -11988.9779 38.5997 455909.2045 -9.0525 -11.1681 SMD 2165000 -24.2025 -2.86257 -15.9752 0 0 -20.6232 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2165000 -11322 -208.834 324.823 -208.834 -11680.4 -128.666 319.354 -126.593 -13220.2 GPRESSURE: 2165000 254.553 -16.8674 192.665 -67.2415 30.7821 -111.221 220.84 107.447 -1358.63 PRESSAVG: 2165000 765.776 -118.921 120.804 -118.921 285.444 97.1767 113.889 103.015 -1091.85 GPRESSAVG: 2165000 769.451 -129.407 118.879 -115.517 288.93 98.4208 110.406 111.65 -1096.19 TIMING: 2165000 CPU: 50376.3, 0.023206/step Wall: 50376.3, 0.023206/step, 24.7209 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2165000 6411.5424 12199.8928 5086.0227 264.0815 -112738.9067 960.8983 1.6265 0.0000 35126.7284 -52688.1141 307.7585 -87814.8425 -52504.8445 309.1895 -12074.1929 -357.7664 457498.6005 -13.5424 -12.6021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2165000 WRITING COORDINATES TO DCD FILE AT STEP 2165000 WRITING COORDINATES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART VELOCITIES SMD 2165100 -24.2217 -3.13629 -15.946 0 0 -22.7229 PRESSURE: 2165100 -11042.3 28.0048 378.205 28.0048 -11430.2 277.634 370.185 288.638 -13331.6 GPRESSURE: 2165100 646.697 -132.272 -112.761 -2.06227 380.29 320.871 72.3294 310.009 -1290.55 PRESSAVG: 2165100 682.897 -131.956 241.342 -131.956 438.358 112.353 234.202 121.148 -1173.08 GPRESSAVG: 2165100 695.435 -134.788 244.371 -131.456 437.5 115.109 226.604 111.571 -1163.46 ENERGY: 2165100 6388.2383 12171.0309 5051.3869 271.6210 -113237.1456 1148.1312 0.7249 0.0000 35411.6832 -52794.3292 310.2551 -88206.0124 -52608.2701 309.6831 -11934.6887 -87.8543 456349.5138 -17.2748 -10.1760 SMD 2165200 -24.4495 -3.42592 -15.8362 0 0 -30.4183 PRESSURE: 2165200 -11109.5 -150.003 674.555 -150.003 -11366.9 67.8001 649.457 93.3858 -13193.4 GPRESSURE: 2165200 761.119 60.013 560.044 -170.277 837.906 260.865 455.311 209.037 -871.173 PRESSAVG: 2165200 680.744 19.2876 208.84 19.2876 477.838 135.676 196.426 151.147 -1179.11 GPRESSAVG: 2165200 680.118 17.223 210.848 17.1002 480.713 124.895 194.781 143.401 -1180.49 ENERGY: 2165200 6345.4521 12245.9030 5105.0678 248.7637 -113179.7791 1204.9498 2.5519 0.0000 35352.2208 -52674.8698 309.7342 -88027.0907 -52479.7601 309.8016 -11889.9607 242.6173 455988.6540 -6.8417 -6.5525 SMD 2165300 -24.4161 -3.52385 -16.102 0 0 -12.02 PRESSURE: 2165300 -11371.9 -261.667 183.719 -261.667 -11797.4 -301.422 162.701 -277.429 -13166.5 GPRESSURE: 2165300 598.866 -90.2268 155.316 -141.709 486.802 21.6577 128.156 -126.153 -1142.28 PRESSAVG: 2165300 637.293 -16.1911 219.705 -16.1911 514.134 164.417 197.055 191.447 -1137.36 GPRESSAVG: 2165300 628.758 -12.9826 218.232 -17.9077 515.41 165.755 206.255 182.536 -1137.57 ENERGY: 2165300 6353.6542 12210.6146 5067.4233 245.6287 -113007.7776 1007.1895 2.4804 0.0000 35413.6602 -52707.1268 310.2725 -88120.7869 -52512.8762 310.1126 -12111.8976 -18.8723 456070.3606 4.6873 2.2005 SMD 2165400 -24.5307 -3.91922 -16.5306 0 -0 17.6902 PRESSURE: 2165400 -11113 -220.977 554.191 -220.977 -11587.1 -54.2926 536.829 -30.7609 -13053.8 GPRESSURE: 2165400 801.981 -56.1515 404.917 -222.355 815.224 60.2727 314.686 27.0026 -1293.86 PRESSAVG: 2165400 691.445 -191.523 192.722 -191.523 430.325 34.4342 173.157 60.1856 -1132.89 GPRESSAVG: 2165400 687.647 -201.521 199.443 -175.908 441.01 44.4424 168.062 58.1373 -1130.58 ENERGY: 2165400 6420.0803 12407.7732 5089.9913 259.2924 -113013.0924 1134.5474 2.3049 0.0000 34972.8792 -52726.2236 306.4106 -87699.1029 -52543.5119 309.4632 -11917.9741 107.7820 455600.0653 -3.7049 -0.6413 SMD 2165500 -24.5855 -4.15931 -16.8737 0 -0 41.4602 PRESSURE: 2165500 -11603.6 -254.038 417.673 -254.038 -11827.9 107.871 396.468 138.27 -13448.9 GPRESSURE: 2165500 684.086 -215.456 351.383 -242.522 388.88 143.738 339.679 84.5304 -1655.42 PRESSAVG: 2165500 730.653 -160.449 231.83 -160.449 456.853 64.485 215.625 89.8072 -1188.92 GPRESSAVG: 2165500 743.047 -149.187 230.333 -168.758 444.283 61.2654 225.443 93.0432 -1187.97 ENERGY: 2165500 6256.1684 12277.8797 5065.6682 252.5899 -113092.7825 982.8731 2.4562 0.0000 35490.5402 -52764.6068 310.9460 -88255.1470 -52568.5761 310.5436 -12293.4813 -194.1510 456448.4540 -0.4729 -0.2130 SMD 2165600 -25.0335 -4.32288 -17.2848 0 -0 69.9483 PRESSURE: 2165600 -11773.1 -120.503 412.393 -120.503 -11822.4 320.36 394.412 337.266 -13672.4 GPRESSURE: 2165600 493.058 -12.1292 233.926 -243.27 312.836 387.24 22.6585 349.03 -1383.48 PRESSAVG: 2165600 705.153 -95.1675 154.101 -95.1675 471.867 110.64 133.869 134.235 -1211.66 GPRESSAVG: 2165600 701.879 -97.0876 147.567 -100.921 468.305 112.639 131.238 141.796 -1211.79 ENERGY: 2165600 6447.2109 12345.0886 5064.2564 255.3049 -113445.9373 1239.0945 1.1164 0.0000 35282.2454 -52811.6203 309.1211 -88093.8656 -52627.1904 309.8992 -12422.6406 -192.5298 454813.3084 -11.5464 -13.8694 SMD 2165700 -25.1749 -4.33756 -17.6359 0 -0 94.2786 PRESSURE: 2165700 -11330.9 47.4554 383.905 47.4554 -11449.1 157.269 364.636 166.629 -13384.9 GPRESSURE: 2165700 625.712 50.2 343.052 62.2367 754.105 170.583 114.802 214.319 -973.88 PRESSAVG: 2165700 666.273 -82.6413 308.843 -82.6413 529.196 52.0567 294.744 61.9092 -1258.6 GPRESSAVG: 2165700 664.354 -84.1984 303.175 -76.6607 533.837 53.6873 286.203 60.2768 -1257.79 ENERGY: 2165700 6443.5008 12088.7599 5015.1477 250.9986 -113206.3552 1389.4388 1.6553 0.0000 35245.0426 -52771.8114 308.7951 -88016.8540 -52590.2705 309.6235 -12054.9688 135.3121 454809.2917 -21.0447 -19.8675 SMD 2165800 -25.0979 -4.0936 -18.0407 0 -0 122.33 PRESSURE: 2165800 -11611.1 148.954 151.954 148.954 -11474.9 217.156 136.395 219.534 -13324.1 GPRESSURE: 2165800 436.909 186.395 136.001 66.5314 884.393 62.6769 83.7552 173.219 -1157.35 PRESSAVG: 2165800 676.24 -139.443 141.299 -139.443 480.003 85.1695 121.508 90.4529 -1177.77 GPRESSAVG: 2165800 680.928 -132.664 158.174 -148.065 482.691 79.3923 127.246 88.4765 -1179.44 ENERGY: 2165800 6328.3389 12285.7028 5068.2062 279.7751 -113344.4475 1165.0691 0.8997 0.0000 35338.1422 -52878.3135 309.6108 -88216.4557 -52687.7380 309.9289 -12136.6965 54.6518 455845.9601 -7.1744 -5.2724 SMD 2165900 -25.0268 -3.77316 -17.9871 0 -0 118.535 PRESSURE: 2165900 -11597.2 -142.528 324.866 -142.528 -12186.8 395.226 306.602 397.973 -13067.9 GPRESSURE: 2165900 694.242 -184.82 277.519 -43.7376 308.599 241.738 168.604 199.444 -1074.28 PRESSAVG: 2165900 635.639 -107.069 259.893 -107.069 451.738 166.358 237.89 170.134 -1049.07 GPRESSAVG: 2165900 637.615 -113.501 251.706 -107.416 453.096 164.869 234.869 175.988 -1050.3 ENERGY: 2165900 6416.2538 12225.1590 5029.5932 257.3937 -113203.3783 1075.5969 1.5680 0.0000 35350.6051 -52847.2087 309.7200 -88197.8137 -52656.8989 309.5367 -12284.0012 -23.8138 455703.4522 12.7702 13.4694 SMD 2166000 -25.032 -3.60113 -17.4916 0 -0 84.0396 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2166000 -11857.7 -188.061 248.187 -188.061 -12000 -225.569 227.583 -225.196 -13128 GPRESSURE: 2166000 469.649 38.6118 72.9241 -90.3797 175.516 -240.152 127.937 -305.573 -1117.34 PRESSAVG: 2166000 698.97 -203.545 34.6981 -203.545 523.329 0.397266 11.344 0.789652 -1154.2 GPRESSAVG: 2166000 696.455 -195.142 36.263 -193.294 508.873 3.3706 23.4473 -9.995 -1145.75 TIMING: 2166000 CPU: 50399.4, 0.0231577/step Wall: 50399.4, 0.0231577/step, 24.6629 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2166000 6340.7781 12357.3273 5101.3082 247.7316 -112988.0421 1008.8417 1.5263 0.0000 35208.3848 -52722.1440 308.4740 -87930.5288 -52536.8736 310.2280 -12328.5853 -157.3929 454926.5848 22.6988 19.8590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2166000 WRITING COORDINATES TO DCD FILE AT STEP 2166000 WRITING COORDINATES TO RESTART FILE AT STEP 2166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2166000 FINISHED WRITING RESTART VELOCITIES SMD 2166100 -24.7994 -3.82133 -17.3807 0 -0 76.2705 PRESSURE: 2166100 -12030.7 -245.214 311.13 -245.214 -11915.4 227.029 288.709 227.346 -13037.7 GPRESSURE: 2166100 695.016 -1.82041 84.2547 22.289 479.952 271.733 129.741 250.341 -990.151 PRESSAVG: 2166100 616.77 -43.2802 79.5102 -43.2802 466.546 86.3729 52.9469 85.981 -1161.31 GPRESSAVG: 2166100 616.967 -46.7429 76.7713 -47.4605 480.471 80.6835 41.9263 101.012 -1169.56 ENERGY: 2166100 6420.4332 12303.7075 4998.5790 244.2194 -113171.1723 1053.2302 0.8142 0.0000 35425.1010 -52725.0879 310.3727 -88150.1889 -52544.3687 309.9335 -12327.9356 61.6058 454830.6573 -25.9974 -24.0425 SMD 2166200 -24.411 -3.56738 -17.3733 0 -0 75.6839 PRESSURE: 2166200 -11881.3 -224.824 214.892 -224.824 -11761.7 -32.1336 192.27 -28.6328 -13432.4 GPRESSURE: 2166200 440.261 -56.1676 19.6766 80.9266 404.343 -31.5674 -16.5598 87.7425 -1201.79 PRESSAVG: 2166200 630.443 -119.706 93.3972 -119.706 496.273 135.754 70.0133 136.784 -1182.58 GPRESSAVG: 2166200 630.02 -128.489 85.1141 -122.978 489.61 129.101 76.5323 129.885 -1180.09 ENERGY: 2166200 6408.6880 12254.7321 5021.9507 251.5526 -112960.5169 1049.4872 1.2907 0.0000 35302.1138 -52670.7017 309.2952 -87972.8155 -52483.5129 309.6278 -12358.4692 -119.0619 455729.9559 -18.6220 -20.1533 SMD 2166300 -24.3847 -3.29334 -16.8122 0 -0 36.626 PRESSURE: 2166300 -11449.1 -197.125 153.675 -197.125 -12012.5 -16.026 132.621 -20.2579 -13055.8 GPRESSURE: 2166300 603.486 -184.462 178.625 29.323 481.357 99.3739 28.6827 143.825 -872.065 PRESSAVG: 2166300 698.696 -70.4998 72.0895 -70.4998 448.957 167.302 51.5783 164.74 -1124.86 GPRESSAVG: 2166300 693.061 -64.5399 88.4208 -58.4485 450.318 170.226 49.6474 174.21 -1127.37 ENERGY: 2166300 6422.7820 12256.5620 5010.6286 247.4217 -113220.8106 1236.6613 1.5010 0.0000 35405.3938 -52639.8603 310.2000 -88045.2541 -52451.1102 310.5439 -12172.4769 70.9262 455919.1912 7.5990 5.3382 SMD 2166400 -24.6577 -3.34349 -16.5268 0 -0 16.728 PRESSURE: 2166400 -11372.9 133.842 56.1444 133.842 -11887.2 259.486 40.5491 251.069 -13047.9 GPRESSURE: 2166400 793.222 169.268 183.524 66.927 402.153 130.169 250.405 149.311 -796.995 PRESSAVG: 2166400 652.175 -151.494 33.4285 -151.494 449.418 79.5188 14.8207 74.0345 -1165.93 GPRESSAVG: 2166400 648.983 -148.919 20.1923 -165.574 448.865 89.9794 21.2539 57.9851 -1168.24 ENERGY: 2166400 6468.1325 12318.3837 5050.0588 268.3826 -113176.2478 1201.0091 1.2338 0.0000 35233.6383 -52635.4091 308.6952 -87869.0474 -52447.2595 310.0211 -12102.6855 132.7936 455577.0858 -21.4453 -23.4657 SMD 2166500 -24.558 -3.75935 -16.5724 0 -0 19.828 PRESSURE: 2166500 -11301 -99.4795 196.051 -99.4795 -11890.5 134.99 180.655 130.853 -12857.2 GPRESSURE: 2166500 626.914 -180.228 111.91 40.9625 249.797 37.0653 181.05 200.145 -887.261 PRESSAVG: 2166500 696.861 -5.58747 103.937 -5.58747 424.603 25.7192 88.5644 19.4131 -1094.98 GPRESSAVG: 2166500 699.366 -13.9251 114.581 -12.8726 420.196 20.8717 77.1158 29.7121 -1093.68 ENERGY: 2166500 6477.9620 12208.8166 5060.4478 244.9254 -113076.2396 1026.4775 1.0777 0.0000 35366.2169 -52690.3158 309.8568 -88056.5327 -52502.7792 310.0814 -12016.2170 -3.5169 455339.1032 8.8279 8.6277 SMD 2166600 -24.3893 -4.30789 -16.9393 0 -0 45.2498 PRESSURE: 2166600 -11502.3 -177.142 231.696 -177.142 -12022.4 546.827 207.859 558.038 -12681.4 GPRESSURE: 2166600 446.949 47.6924 124.865 -67.2863 35.6796 304.083 148.837 397.638 -940.999 PRESSAVG: 2166600 766.4 -32.5287 213.777 -32.5287 409.009 123.678 195.632 124.914 -1163.79 GPRESSAVG: 2166600 771.013 -28.784 207.994 -22.3985 404.335 126.33 210.134 132.383 -1166.07 ENERGY: 2166600 6411.5362 12413.3436 5081.6348 247.7584 -113232.3256 1147.6632 1.7364 0.0000 35248.4395 -52680.2136 308.8249 -87928.6531 -52495.6331 310.5488 -12068.6958 -152.7903 454916.4381 3.8739 3.0915 SMD 2166700 -24.5484 -4.47474 -16.9798 0 -0 47.9981 PRESSURE: 2166700 -11437.9 106.627 81.7423 106.627 -11684.5 50.619 63.652 60.3262 -13131.3 GPRESSURE: 2166700 545.526 -49.3012 135.446 67.1218 278.501 -81.5814 71.5865 -144.476 -1106.54 PRESSAVG: 2166700 747.18 -107.427 106.104 -107.427 214.58 71.8539 82.1586 80.1969 -925.909 GPRESSAVG: 2166700 743.823 -110.297 108.998 -111.435 221.848 66.9047 75.9656 64.7397 -924.708 ENERGY: 2166700 6459.0377 12261.0942 5060.7577 225.0686 -112661.9757 696.7210 1.1688 0.0000 35301.0420 -52657.0857 309.2858 -87958.1277 -52472.0161 309.7225 -12084.5662 -94.1692 456641.8710 11.9502 13.6541 SMD 2166800 -24.4392 -3.71395 -17 0 -0 49.3329 PRESSURE: 2166800 -11196.6 0.71759 -125.389 0.71759 -12071.5 -10.9056 -149.252 -13.6533 -13375.5 GPRESSURE: 2166800 696.332 -34.5731 -152.185 -31.3872 206.014 -7.59925 -163.157 143.666 -1480.11 PRESSAVG: 2166800 646.449 -134.47 147.342 -134.47 379.947 92.5245 123.07 97.0109 -1021.53 GPRESSAVG: 2166800 646.976 -135.991 149.807 -136.679 388.416 97.0304 121.705 103.926 -1024.51 ENERGY: 2166800 6480.4076 12193.3162 5014.5043 231.7560 -113255.4226 1060.0269 1.2528 0.0000 35551.0844 -52723.0744 311.4765 -88274.1588 -52537.0971 309.9617 -12214.5378 -192.5893 456090.7151 1.6223 3.6262 SMD 2166900 -24.5262 -3.05575 -17.2236 0 -0 64.7975 PRESSURE: 2166900 -11044.8 -34.3116 391.199 -34.3116 -11867.3 445.2 365.361 458.862 -13109 GPRESSURE: 2166900 763.042 -40.5396 89.7835 51.542 616.404 414.068 281.667 341.573 -1061.81 PRESSAVG: 2166900 665.962 -182.293 139.724 -182.293 432.538 88.5748 116.444 89.7513 -1126.82 GPRESSAVG: 2166900 677.575 -168.36 134.3 -179.528 418.212 90.6942 121.388 90.9225 -1125.63 ENERGY: 2166900 6377.0408 12279.0186 5091.0201 253.5143 -113214.7948 1094.4395 1.8385 0.0000 35381.9992 -52735.9238 309.9951 -88117.9229 -52549.0863 309.9979 -12007.0433 105.8803 454632.3047 -9.4397 -9.9480 SMD 2167000 -24.5923 -2.76286 -17.268 0 -0 67.8116 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2167000 -11588.1 6.53084 120.729 6.53084 -12211.2 185.996 99.8585 192.939 -13756.5 GPRESSURE: 2167000 808.68 112.509 74.89 48.8466 380.824 228.951 -124.684 248.15 -1415.92 PRESSAVG: 2167000 763.478 -82.3931 144.052 -82.3931 405.3 106.93 117.22 117.969 -1208.92 GPRESSAVG: 2167000 755.565 -82.8851 157.842 -81.4944 419.546 102.645 111.5 115.906 -1203 TIMING: 2167000 CPU: 50422.6, 0.0232009/step Wall: 50422.6, 0.0232009/step, 24.7025 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2167000 6403.9847 12167.4156 5110.0114 238.5203 -113354.8999 1138.9795 1.1428 0.0000 35520.2957 -52774.5499 311.2067 -88294.8456 -52583.4521 310.9784 -12518.5951 -75.4712 455328.8735 -13.3821 -9.2954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2167000 WRITING COORDINATES TO DCD FILE AT STEP 2167000 WRITING COORDINATES TO RESTART FILE AT STEP 2167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2167000 FINISHED WRITING RESTART VELOCITIES SMD 2167100 -24.8065 -3.01588 -17.3253 0 -0 71.7236 PRESSURE: 2167100 -11360 8.59826 107.213 8.59826 -11524 148.292 93.4331 147.85 -13304.8 GPRESSURE: 2167100 759.232 35.584 120.174 87.7933 602.019 2.09095 70.379 173.759 -924.498 PRESSAVG: 2167100 670.919 -102.208 233.619 -102.208 391.167 203.199 216.869 207.941 -1068.57 GPRESSAVG: 2167100 668.271 -102.672 227.864 -106.482 378.945 199.955 214.115 212.966 -1069.18 ENERGY: 2167100 6341.4462 12271.5620 5110.2060 254.5368 -113110.2803 1225.3100 0.3594 0.0000 35058.9397 -52847.9201 307.1646 -87906.8598 -52655.2302 309.5806 -12062.9487 145.5845 455498.8226 -2.1599 -7.3224 SMD 2167200 -25.0499 -3.86959 -17.8032 0 -0 104.855 PRESSURE: 2167200 -10998.9 -115.778 307.374 -115.778 -11549.4 397.465 279.342 391.161 -13387 GPRESSURE: 2167200 939.302 -101.316 478.988 50.9536 619.515 147.789 399.578 115.811 -992.351 PRESSAVG: 2167200 667.381 -71.8736 254.122 -71.8736 398.117 142.696 233.245 138.874 -998.336 GPRESSAVG: 2167200 668.838 -81.4135 249.094 -60.7953 396.59 143.501 238.424 129.58 -998.878 ENERGY: 2167200 6321.3052 12206.0040 5050.5568 252.2495 -113112.0534 1160.2129 2.0232 0.0000 35206.4519 -52913.2498 308.4570 -88119.7018 -52723.2649 309.6425 -11978.4140 188.8217 454829.0362 22.3874 22.1835 SMD 2167300 -24.7978 -4.30709 -18.1854 0 -0 131.342 PRESSURE: 2167300 -11554.6 -98.6552 284.148 -98.6552 -11631.9 199.791 265.145 188.031 -13304 GPRESSURE: 2167300 720.141 -3.07713 213.222 -58.0538 462.962 -28.8949 151.604 136.725 -1068.42 PRESSAVG: 2167300 805.467 -104.24 108.847 -104.24 333.174 46.4507 86.2656 35.9383 -1075.5 GPRESSAVG: 2167300 803.487 -99.1935 107.219 -114.187 336.108 46.6254 83.7487 39.5631 -1073.86 ENERGY: 2167300 6278.0842 12188.8944 4992.9176 238.5672 -112996.4407 987.9524 0.9719 0.0000 35382.7287 -52926.3242 310.0015 -88309.0529 -52735.8418 308.9792 -12163.5179 38.2282 455336.2658 21.0472 21.9130 SMD 2167400 -24.9228 -4.31676 -17.5055 0 -0 84.0317 PRESSURE: 2167400 -11876.4 -389.377 -125.167 -389.377 -11544.9 -322.028 -145.166 -338.321 -13877.2 GPRESSURE: 2167400 565.864 -39.53 111.79 -3.99763 373.48 -278.604 -99.1461 -377.401 -1611.66 PRESSAVG: 2167400 717.723 -19.8118 111.069 -19.8118 424.856 87.5495 91.2123 72.636 -1224.37 GPRESSAVG: 2167400 715.46 -16.1643 112.384 -9.14251 423.899 84.9332 92.1003 80.3704 -1225.24 ENERGY: 2167400 6414.1832 12306.6508 5038.3064 234.0352 -113175.5559 1173.9485 1.4969 0.0000 35176.0840 -52830.8509 308.1910 -88006.9349 -52640.0894 310.3949 -12432.8420 -224.1048 455807.1442 -27.2627 -28.6272 SMD 2167500 -24.763 -4.12047 -16.988 0 -0 48.0073 PRESSURE: 2167500 -10731.2 -494.98 168.192 -494.98 -11651.2 303.264 145.834 284.207 -13085.6 GPRESSURE: 2167500 1345.11 -28.4602 10.25 -231.76 568.666 206.458 66.6515 -37.5346 -802.094 PRESSAVG: 2167500 736.601 -61.4735 39.9019 -61.4735 358.495 155.03 17.8443 137.51 -1123.41 GPRESSAVG: 2167500 732.965 -61.6415 51.3685 -74.8719 362.376 154.083 11.852 133.233 -1115.3 ENERGY: 2167500 6462.4220 12260.4940 5081.9643 240.4131 -113483.4971 1362.3169 2.0035 0.0000 35356.7107 -52717.1724 309.7735 -88073.8832 -52530.9035 309.2368 -11822.6806 370.5590 454542.6951 -9.4363 -6.6528 SMD 2167600 -24.6632 -3.74774 -17.0039 0 -0 49.0484 PRESSURE: 2167600 -11514.2 -239.551 339.419 -239.551 -11834.1 158.511 313.878 142.984 -13599.4 GPRESSURE: 2167600 523.157 -148.589 165.943 -104.016 456.931 -10.4958 262.014 90.9027 -1414.09 PRESSAVG: 2167600 831.736 74.3509 41.4543 74.3509 382.107 57.985 17.7716 40.632 -1304.24 GPRESSAVG: 2167600 835.276 74.8301 28.282 79.1259 386.892 61.2753 25.3246 43.6007 -1306.16 ENERGY: 2167600 6425.8660 12346.8746 5050.7487 240.8199 -113283.0359 1122.2132 2.6923 0.0000 35456.1210 -52637.7003 310.6445 -88093.8213 -52455.3040 310.3683 -12315.8985 -144.6668 455174.0841 -30.1323 -27.9989 SMD 2167700 -24.2717 -4.00013 -16.909 0 -0 42.3838 PRESSURE: 2167700 -11838.4 52.9192 233.242 52.9192 -12016.9 363.07 214.439 361.894 -13485.1 GPRESSURE: 2167700 279.579 93.8105 140.491 214.92 56.4921 318.665 56.4716 163.08 -1423.7 PRESSAVG: 2167700 744.744 -11.8916 95.0191 -11.8916 344.692 90.5465 75.3192 82.0505 -1051.11 GPRESSAVG: 2167700 746.781 -19.8832 95.1267 -14.7922 339.232 96.1225 74.5372 80.7234 -1058.88 ENERGY: 2167700 6335.1943 12263.1723 5054.6873 257.7738 -112785.0484 896.3707 1.9353 0.0000 35392.5927 -52583.3220 310.0879 -87975.9147 -52388.6376 310.7841 -12446.8182 -362.5441 456029.5238 12.7745 9.0454 SMD 2167800 -24.1454 -4.34426 -17.1916 0 -0 61.9454 PRESSURE: 2167800 -10873.9 -293.694 192.567 -293.694 -11681.4 110.892 172.177 111.758 -12428.1 GPRESSURE: 2167800 1223.94 -226.98 104.861 -208.133 764.78 267.57 155.333 53.4838 -451.317 PRESSAVG: 2167800 739.123 -48.6938 120.213 -48.6938 262.594 58.0589 100.306 58.0544 -955.493 GPRESSAVG: 2167800 746.697 -44.1902 110.579 -53.3429 265.026 50.5919 99.1937 57.0644 -954.317 ENERGY: 2167800 6279.2192 12237.7548 5049.4607 261.8813 -113265.3965 1317.9409 1.4443 0.0000 35519.9539 -52597.7414 311.2037 -88117.6954 -52407.1374 310.8490 -11661.1381 512.4681 454759.4358 15.4077 19.1353 SMD 2167900 -24.1245 -4.33002 -17.482 0 -0 82.0556 PRESSURE: 2167900 -11715.6 98.4236 148.751 98.4236 -12066.6 -135.676 112.527 -136.279 -13290.6 GPRESSURE: 2167900 412.724 21.5862 108.6 85.9442 134.081 1.08304 97.6687 -139.315 -1176.22 PRESSAVG: 2167900 676.444 -1.55118 37.9029 -1.55118 278.225 97.4066 11.923 99.2332 -1015.69 GPRESSAVG: 2167900 673.961 -1.72842 45.7691 7.03062 273.876 93.1098 12.3735 107.531 -1017.87 ENERGY: 2167900 6347.8705 12269.0439 5046.9654 252.0106 -113044.5151 976.5826 2.1777 0.0000 35509.9831 -52639.8813 311.1164 -88149.8644 -52457.1386 310.8327 -12357.6233 -209.8053 454483.6002 -20.3397 -23.3443 SMD 2168000 -24.1455 -4.4887 -17.4199 0 -0 77.6686 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2168000 -10863.7 -13.7887 304.57 -13.7887 -11046.8 -158.179 270.172 -154.741 -13199.8 GPRESSURE: 2168000 1299.36 -120.193 188.368 27.3532 1058.39 -265.732 208.454 -134.548 -693.891 PRESSAVG: 2168000 733.401 -64.1996 -40.4093 -64.1996 402.096 53.6375 -76.0998 54.4627 -1077.03 GPRESSAVG: 2168000 726.219 -60.1085 -31.8811 -65.3716 408.46 60.4296 -78.8612 42.2311 -1071.78 TIMING: 2168000 CPU: 50445.8, 0.0231668/step Wall: 50445.8, 0.0231668/step, 24.6598 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2168000 6344.0940 12224.2873 5073.2289 250.0764 -113365.5056 1277.3800 1.9683 0.0000 35461.6665 -52732.8042 310.6931 -88194.4707 -52548.7451 310.8243 -11703.4574 554.6181 453917.3934 19.4875 20.9675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2168000 WRITING COORDINATES TO DCD FILE AT STEP 2168000 WRITING COORDINATES TO RESTART FILE AT STEP 2168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2168000 FINISHED WRITING RESTART VELOCITIES SMD 2168100 -24.5388 -4.59601 -17.0985 0 -0 55.2737 PRESSURE: 2168100 -11991.3 -191.249 173.586 -191.249 -12450.5 141.287 144.182 145.525 -13510.2 GPRESSURE: 2168100 300.344 -103.187 195.151 -162.993 -65.4838 247.029 54.4389 96.0529 -1331.24 PRESSAVG: 2168100 798.43 -122.263 8.426 -122.263 357.567 172.234 -20.4445 179.13 -1128.43 GPRESSAVG: 2168100 798.302 -126.09 5.83165 -122.055 355.375 172.037 -14.8924 177.818 -1126.39 ENERGY: 2168100 6384.3673 12225.7590 5102.1091 218.2566 -113062.5533 988.1928 2.1482 0.0000 35444.1979 -52697.5224 310.5400 -88141.7203 -52509.8951 310.3933 -12650.6756 -365.4589 455322.5276 9.1889 9.0946 SMD 2168200 -24.7274 -4.2812 -17.0856 0 -0 54.3033 PRESSURE: 2168200 -10540 6.30365 -75.9701 6.30365 -11624.9 -67.9033 -115.683 -64.5027 -13104.1 GPRESSURE: 2168200 1474.51 -35.6355 25.1972 -44.9491 650.717 132.181 60.7434 215.219 -949.222 PRESSAVG: 2168200 821.387 -72.5903 65.125 -72.5903 249.376 68.2902 27.9148 75.0363 -1044.71 GPRESSAVG: 2168200 825.573 -80.3742 58.2385 -74.361 251.298 72.4119 33.1922 82.516 -1049.68 ENERGY: 2168200 6346.0165 12197.3452 5040.1215 238.1693 -113026.2280 1071.4814 3.0231 0.0000 35308.0456 -52822.0254 309.3471 -88130.0709 -52637.3576 310.6088 -11756.3408 392.0011 454334.4552 8.6836 9.0654 LDB: ============= START OF LOAD BALANCING ============== 50494.8 LDB: ============== END OF LOAD BALANCING =============== 50494.8 SMD 2168300 -24.568 -4.14577 -16.9075 0 -0 41.8582 PRESSURE: 2168300 -11319.4 486.476 -33.0637 486.476 -11957.4 133.598 -63.3458 137.153 -13065.5 GPRESSURE: 2168300 695.568 310.336 -45.8669 226.946 397.558 99.688 -115.162 121.429 -1040.8 PRESSAVG: 2168300 752.297 -54.4028 5.63015 -54.4028 312.997 84.8815 -32.7733 84.9274 -1068.29 GPRESSAVG: 2168300 745.437 -40.505 12.3241 -55.3854 310.849 81.2782 -39.1456 96.6473 -1058.88 ENERGY: 2168300 6404.5277 12255.1218 5054.3360 240.0827 -112996.2943 1042.4221 1.6452 0.0000 35259.0523 -52739.1064 308.9179 -87998.1587 -52551.3786 309.6479 -12114.0949 17.4424 454967.8040 -0.9990 -0.8653 LDB: ============= START OF LOAD BALANCING ============== 50497.1 LDB: TIME 50497.1 LOAD: AVG 1.54502 MAX 1.59732 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26078 LDB: TIME 50497.1 LOAD: AVG 1.54502 MAX 1.59732 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26078 LDB: ============== END OF LOAD BALANCING =============== 50497.1 SMD 2168400 -24.3413 -4.01967 -17.0416 0 -0 51.109 PRESSURE: 2168400 -11145.1 -318.121 87.6779 -318.121 -11522.9 372.839 63.648 367.549 -12860 GPRESSURE: 2168400 901.722 -210.49 35.1507 -103.383 572.539 275.087 -166.405 369.617 -1023.57 PRESSAVG: 2168400 789.736 -16.7179 -16.5955 -16.7179 362.437 153.592 -41.4472 154.797 -1166.54 GPRESSAVG: 2168400 795.9 -25.416 -19.0948 -13.6068 371.42 143.622 -43.3149 139.107 -1182.73 ENERGY: 2168400 6290.7260 12199.5106 5026.9045 260.0047 -113138.9136 1138.7052 1.3661 0.0000 35565.6396 -52656.0570 311.6040 -88221.6966 -52470.6123 310.1864 -11842.6756 150.2315 455081.6184 -4.7884 -5.1355 SMD 2168500 -24.2174 -3.77074 -17.0692 0 -0 52.9584 PRESSURE: 2168500 -10673.4 -569.776 -141.688 -569.776 -11781.8 181.496 -144.879 175.437 -12696.3 GPRESSURE: 2168500 1315.11 -184.625 126.122 -389.745 487.88 231.354 -62.7612 94.1345 -563.023 PRESSAVG: 2168500 774.978 -50.6645 56.571 -50.6645 351.832 68.0659 43.374 60.4054 -1106.89 GPRESSAVG: 2168500 771.114 -45.6149 57.7469 -45.9012 349.295 69.9784 33.4479 55.7456 -1104.17 ENERGY: 2168500 6331.2399 12154.0530 5027.4967 256.0248 -112925.5177 1163.5544 0.6399 0.0000 35300.3262 -52692.1829 309.2795 -87992.5091 -52515.8427 309.5654 -11717.1525 413.3231 455995.9867 6.6397 5.4140 SMD 2168600 -24.3133 -3.49128 -16.7475 0 -0 30.5332 PRESSURE: 2168600 -11364.7 212.815 -39.9765 212.815 -12433.3 313.366 -61.2465 316.882 -13325.5 GPRESSURE: 2168600 707.819 284.869 119.314 196.981 -113.82 37.5818 291.686 19.4691 -1321.17 PRESSAVG: 2168600 730.285 -44.6966 87.2742 -44.6966 336.249 25.5305 73.723 22.5428 -1056.97 GPRESSAVG: 2168600 731.697 -43.9175 80.2768 -53.454 331.012 31.7836 90.696 31.2946 -1058.77 ENERGY: 2168600 6323.4034 12290.5388 5075.4959 246.0726 -112919.9813 941.7264 1.4205 0.0000 35342.0853 -52699.2383 309.6454 -88041.3236 -52518.8033 309.6752 -12374.5055 -242.3892 456628.9286 3.1866 1.3141 SMD 2168700 -24.7158 -3.08575 -16.7093 0 -0 27.8132 PRESSURE: 2168700 -11649.5 3.68161 183.674 3.68161 -11949.4 325.154 167.318 324.67 -13559 GPRESSURE: 2168700 416.353 171.775 64.9242 -30.0516 -39.2142 44.2667 165.331 80.5247 -1484.04 PRESSAVG: 2168700 698.863 -57.1487 78.3442 -57.1487 407.039 117.791 55.4476 120.816 -1102.24 GPRESSAVG: 2168700 700.985 -61.9325 77.9776 -57.8633 407.904 111.643 57.538 117.025 -1093.27 ENERGY: 2168700 6305.5166 12259.8514 5086.1818 241.3758 -112921.2778 969.4068 0.6858 0.0000 35292.7802 -52765.4794 309.2134 -88058.2596 -52575.5303 310.4744 -12385.9853 -368.9656 456191.7998 1.2207 5.2067 SMD 2168800 -24.3864 -2.69902 -16.7496 0 -0 30.5411 PRESSURE: 2168800 -11489.2 172.503 -20.4818 172.503 -11313.4 333.369 -31.5321 329.846 -13704.7 GPRESSURE: 2168800 786.071 172.073 -57.091 -72.3943 710.385 263.078 25.2842 314.087 -1204.15 PRESSAVG: 2168800 792.81 -82.4436 39.1127 -82.4436 381.438 124.659 26.5895 122.715 -1203.82 GPRESSAVG: 2168800 792.615 -83.6396 40.8058 -76.4856 378.865 133.204 18.9514 120.519 -1200.69 ENERGY: 2168800 6408.5124 12219.9299 5160.3903 270.7975 -113550.2875 1285.9699 0.7304 0.0000 35515.3495 -52688.6078 311.1634 -88203.9573 -52502.3332 310.6322 -12169.1108 97.4367 453419.0674 -9.8564 -9.7377 SMD 2168900 -23.6387 -2.76909 -17.0882 0 -0 53.9991 PRESSURE: 2168900 -12034 60.5295 266.069 60.5295 -12137.8 458.099 254.897 449.389 -13340.5 GPRESSURE: 2168900 504.139 99.9222 51.2192 -58.9148 32.6199 298.713 86.9031 174.768 -1221.2 PRESSAVG: 2168900 752.475 46.0589 -10.2762 46.0589 445.638 53.4195 -21.6045 46.62 -1182.35 GPRESSAVG: 2168900 752.254 46.2821 -5.97641 51.8 443.632 55.5051 -23.4563 50.9707 -1187.29 ENERGY: 2168900 6356.1465 12451.9363 5053.7340 256.0552 -113075.4052 1003.1543 0.8933 0.0000 35259.9595 -52693.5261 308.9258 -87953.4855 -52512.9782 310.4197 -12504.1083 -228.1470 454514.9632 5.2541 2.8659 SMD 2169000 -23.7882 -3.01962 -17.1361 0 -0 57.2585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2169000 -11621 -322.692 506.431 -322.692 -10959.7 298.244 480.118 295.552 -12822.6 GPRESSURE: 2169000 906.293 -272.538 138.557 -64.9261 944.555 58.1935 330.663 -27.3699 -683.804 PRESSAVG: 2169000 707.306 15.0861 88.2058 15.0861 336.072 53.0198 68.3154 46.0978 -962.701 GPRESSAVG: 2169000 704.284 15.8884 86.6929 15.8931 336.511 56.0022 65.8235 32.1666 -961.41 TIMING: 2169000 CPU: 50468.9, 0.0230822/step Wall: 50468.9, 0.0230822/step, 24.5633 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2169000 6351.2156 12273.8612 5093.5199 248.4336 -113205.8126 1146.7974 1.4794 0.0000 35421.9691 -52668.5364 310.3453 -88090.5055 -52482.7266 309.8656 -11801.0627 389.0144 454926.7614 26.8924 26.4618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2169000 WRITING COORDINATES TO DCD FILE AT STEP 2169000 WRITING COORDINATES TO RESTART FILE AT STEP 2169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2169000 FINISHED WRITING RESTART VELOCITIES SMD 2169100 -24.4929 -3.42201 -16.9346 0 -0 43.1911 PRESSURE: 2169100 -11809.2 -236.711 -84.9898 -236.711 -11667.4 59.6696 -111.18 58.9582 -13307.4 GPRESSURE: 2169100 521.385 -28.2626 -193.239 -20.7178 375.459 -113.685 -206.296 1.6197 -1274.56 PRESSAVG: 2169100 649.58 -1.40011 143.97 -1.40011 445.263 32.3527 119.058 30.2008 -1102.58 GPRESSAVG: 2169100 652.302 -5.08971 148.175 -20.4973 437.908 32.553 130.839 38.9889 -1097.7 ENERGY: 2169100 6383.7310 12323.5066 5117.4734 238.4598 -113237.8549 1183.5835 2.2721 0.0000 35260.5351 -52728.2935 308.9309 -87988.8286 -52542.7455 309.9940 -12261.3320 -125.9034 454892.0981 -2.5794 -2.4956 SMD 2169200 -24.326 -4.36886 -16.8385 0 -0 36.4433 PRESSURE: 2169200 -11751.4 -124.583 -77.0608 -124.583 -11577 -9.68674 -94.297 -16.669 -13095.7 GPRESSURE: 2169200 748.558 -22.4732 -31.0752 -192.693 533.453 9.53771 -183.923 -145.425 -1089.14 PRESSAVG: 2169200 779.073 -47.8851 93.5517 -47.8851 390.266 0.24425 71.7434 -3.8439 -1128.3 GPRESSAVG: 2169200 776.521 -38.2197 90.0011 -49.7018 403.446 -4.83621 57.5747 -3.91542 -1129.29 ENERGY: 2169200 6346.6822 12248.6151 5090.3977 249.0894 -113668.5608 1443.0516 1.6740 0.0000 35521.7479 -52767.3028 311.2195 -88289.0508 -52582.9118 310.3180 -12141.3390 64.2911 453536.6631 13.6805 16.8933 SMD 2169300 -24.3826 -4.5847 -16.7862 0 -0 32.7368 PRESSURE: 2169300 -11600.2 -140.302 -31.7426 -140.302 -11266.3 2.70678 -46.2973 2.45561 -13474.1 GPRESSURE: 2169300 984.488 -82.8831 31.32 -236.443 871.491 63.4936 106.354 -2.82645 -1105.92 PRESSAVG: 2169300 693.138 -57.9781 65.9449 -57.9781 535.919 34.9917 51.0528 32.4148 -1125.51 GPRESSAVG: 2169300 703.714 -63.0719 63.3207 -41.8695 529.07 24.4011 57.2685 30.4683 -1129.45 ENERGY: 2169300 6300.4616 12221.7822 5108.0103 255.5511 -113552.1963 1375.7556 1.1336 0.0000 35433.5084 -52855.9935 310.4464 -88289.5019 -52671.2000 310.7118 -12113.5308 250.0183 453994.7317 34.5155 34.4449 SMD 2169400 -24.3801 -4.40078 -16.2289 0 0 -6.05219 PRESSURE: 2169400 -12229.5 -87.4764 69.8017 -87.4764 -11654.5 -277.617 64.2177 -272.045 -13588.1 GPRESSURE: 2169400 294.179 -240.693 308.211 -68.0148 355.175 -145.385 186.927 -105.086 -1473.71 PRESSAVG: 2169400 667.089 -40.6972 -40.3642 -40.6972 511.428 19.5969 -49.4956 21.858 -1154.44 GPRESSAVG: 2169400 663.285 -37.7147 -41.0651 -45.6024 505.405 31.4972 -35.9309 24.3392 -1153.15 ENERGY: 2169400 6378.7628 12319.5928 5047.7924 244.7615 -113129.6953 1075.7779 0.8410 0.0000 35163.2721 -52898.8947 308.0787 -88062.1668 -52718.9743 310.0331 -12490.6815 -274.7836 455104.8811 8.0242 5.1790 SMD 2169500 -24.6948 -3.62144 -15.9219 0 0 -27.4521 PRESSURE: 2169500 -11652.8 -337.485 112.728 -337.485 -11966.2 32.9767 115.289 32.5717 -13495.8 GPRESSURE: 2169500 617.38 -269.785 171.723 -324.843 239.82 124.868 265.501 -34.5733 -1079.27 PRESSAVG: 2169500 704.63 -122.866 -45.4924 -122.866 435.755 -35.8096 -44.1138 -33.7304 -1226.87 GPRESSAVG: 2169500 706.498 -124.386 -39.2983 -121.741 445.351 -38.2386 -56.9171 -31.4875 -1226.31 ENERGY: 2169500 6320.0131 12283.1101 5064.3453 242.4324 -113530.4544 1160.8715 0.0920 0.0000 35420.0409 -53039.5492 310.3284 -88459.5901 -52852.3849 309.2888 -12371.6154 -74.0220 454701.0529 -28.8289 -24.8213 SMD 2169600 -24.5079 -3.73042 -15.4912 0 0 -57.4477 PRESSURE: 2169600 -11574.2 -69.4387 -91.8995 -69.4387 -11863.5 287.725 -99.9059 289.521 -14006.7 GPRESSURE: 2169600 634.441 -29.7734 -24.7667 -36.718 179.417 105.907 21.5258 85.4154 -1503.49 PRESSAVG: 2169600 852.772 -169.193 25.7399 -169.193 358.677 72.9574 24.3074 74.8923 -1180.63 GPRESSAVG: 2169600 847.425 -163.046 10.3607 -168.62 361.4 70.7666 16.4607 73.7442 -1180.34 ENERGY: 2169600 6357.2028 12261.4661 5023.4309 243.6919 -113481.1885 1146.6202 0.9077 0.0000 35299.3978 -53148.4711 309.2714 -88447.8689 -52966.3196 309.5941 -12481.4741 -229.8764 454081.4640 10.2743 9.4940 SMD 2169700 -24.8175 -3.80111 -15.028 0 0 -89.6943 PRESSURE: 2169700 -11513.4 -425.281 30.9536 -425.281 -11430.4 141.401 15.2916 146.559 -13541.9 GPRESSURE: 2169700 655.248 -213.091 179.716 -199.11 664.951 -91.8669 -79.2709 2.17234 -1380.51 PRESSAVG: 2169700 787.202 -117.774 91.8321 -117.774 470.815 99.7892 76.3384 102.047 -1294.28 GPRESSAVG: 2169700 786.755 -122.914 92.1037 -111.641 472.648 98.2587 80.8676 101.98 -1302.96 ENERGY: 2169700 6291.0209 12235.7330 5039.5834 227.4837 -113305.0219 1151.5136 1.7240 0.0000 35229.3090 -53128.6543 308.6573 -88357.9633 -52940.1571 308.6126 -12161.8757 -20.1041 453475.7876 -12.0864 -14.5188 SMD 2169800 -25.0448 -3.55648 -15.0952 0 0 -85.0993 PRESSURE: 2169800 -11292.4 -509.221 192.831 -509.221 -11557.9 408.835 175.538 410.549 -13247.4 GPRESSURE: 2169800 704.834 -495.871 201.015 -529.122 660.735 205.724 66.211 125.289 -1068.19 PRESSAVG: 2169800 869.131 -207.165 141.569 -207.165 397.499 162.508 128.946 166.777 -1213.77 GPRESSAVG: 2169800 866.731 -205.014 151.405 -207.436 394.642 157.968 124.759 172.217 -1204.38 ENERGY: 2169800 6291.8215 12352.2138 5079.6058 254.2112 -113620.4533 1291.6676 1.3550 0.0000 35187.2384 -53162.3400 308.2887 -88349.5785 -52976.4571 308.8813 -12032.5853 99.1248 453024.3189 17.6198 18.9973 SMD 2169900 -24.8162 -3.92645 -15.4976 0 0 -57.2076 PRESSURE: 2169900 -10618.3 -443.776 276.592 -443.776 -11545.1 365.823 268.653 358.461 -13406.2 GPRESSURE: 2169900 1112 -284.711 81.8014 -271.843 531.254 282.478 136.362 135.707 -1149.26 PRESSAVG: 2169900 722.414 -142.279 50.2002 -142.279 477.901 24.5817 38.4547 23.4034 -1237.27 GPRESSAVG: 2169900 720.588 -133.117 51.5911 -146.027 481.025 29.0368 38.8491 18.8295 -1240.49 ENERGY: 2169900 6368.7475 12165.6327 5057.3749 251.2269 -113372.6406 1180.4492 0.7914 0.0000 35176.7483 -53171.6697 308.1968 -88348.4180 -52988.3205 308.7533 -11856.5319 164.6669 454641.8233 -12.3178 -12.9581 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2170000 -24.4333 -3.71749 -16.1474 0 0 -12.1296 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2170000 -11978.5 1.82969 232.65 1.82969 -12206 87.5513 224.423 87.2925 -13989.6 GPRESSURE: 2170000 384.235 88.691 71.9064 -16.2358 234.583 111.875 239.734 197.948 -1687.29 PRESSAVG: 2170000 734.056 -36.3606 99.3711 -36.3606 437.185 80.8076 93.5692 72.6988 -1200.59 GPRESSAVG: 2170000 741.659 -45.6396 98.3781 -34.0817 427.961 87.3802 93.3866 68.6034 -1195.22 TIMING: 2170000 CPU: 50492, 0.0231633/step Wall: 50492, 0.0231633/step, 24.6432 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170000 6342.3046 12334.8539 5088.7525 243.1636 -113462.2301 1000.0957 1.2827 0.0000 35237.1936 -53214.5835 308.7264 -88451.7771 -53022.5745 308.4147 -12724.6970 -356.1568 455374.7130 -9.7815 -8.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2170000 WRITING COORDINATES TO DCD FILE AT STEP 2170000 WRITING COORDINATES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART VELOCITIES SMD 2170100 -24.2004 -3.88191 -16.704 0 -0 26.4687 PRESSURE: 2170100 -11841.4 -182.024 -368.784 -182.024 -11765.5 10.6096 -380.27 17.0728 -13919.5 GPRESSURE: 2170100 451.297 -130.167 -210.967 25.6162 415.094 72.4524 -172.498 -115.648 -1570.49 PRESSAVG: 2170100 772.006 -95.3431 28.8319 -95.3431 401.752 -116.919 14.5184 -113.935 -1211.17 GPRESSAVG: 2170100 774.362 -95.4838 27.2262 -93.8263 400.668 -114.461 17.8669 -104.023 -1215.19 ENERGY: 2170100 6397.4299 12267.3228 5099.1363 255.1851 -113545.0841 1132.3599 1.4110 0.0000 35204.7239 -53187.5151 308.4419 -88392.2391 -53002.4262 308.8583 -12508.7955 -234.6996 453761.1570 -12.4694 -13.3881 SMD 2170200 -24.1907 -3.96189 -17.0812 0 -0 52.6073 PRESSURE: 2170200 -11497.1 39.789 -45.2918 39.789 -11551 252.936 -61.5871 265.341 -13347.8 GPRESSURE: 2170200 909.986 -11.6356 102.532 59.8793 570.627 187.372 -95.672 45.5406 -1164.18 PRESSAVG: 2170200 834.427 -116.736 87.7778 -116.736 280.17 74.0697 72.3331 83.1 -1181.87 GPRESSAVG: 2170200 831.17 -124.641 81.545 -119.459 288.054 70.6979 74.6051 73.4863 -1180.45 ENERGY: 2170200 6349.4497 12335.9191 5090.1163 257.9556 -113498.7297 1167.2298 1.3092 0.0000 35117.8934 -53178.8568 307.6811 -88296.7502 -52998.3157 309.1807 -12131.9873 105.4780 454744.6711 -22.4252 -20.4088 SMD 2170300 -24.4188 -3.96909 -17.4645 0 -0 79.172 PRESSURE: 2170300 -11831.9 199.017 -120.849 199.017 -12204.7 204.963 -121.378 211.802 -14072.9 GPRESSURE: 2170300 826.789 71.9281 54.2498 78.3867 142.987 -43.8188 -205.432 128.474 -1670.97 PRESSAVG: 2170300 737.315 -66.4487 49.2168 -66.4487 474.258 5.63552 42.9104 14.8428 -1223.19 GPRESSAVG: 2170300 736.617 -59.3887 51.0559 -66.2074 482.644 -2.99495 39.9649 24.2672 -1228.58 ENERGY: 2170300 6442.0714 12246.6717 5096.6996 254.3092 -113393.6907 1180.3894 0.4007 0.0000 35012.9642 -53160.1843 306.7618 -88173.1486 -52977.8189 308.9064 -12703.1729 -233.7312 454971.3027 -3.8724 -3.1058 SMD 2170400 -24.7323 -4.1587 -17.8989 0 -0 109.283 PRESSURE: 2170400 -12178.9 274.772 43.7197 274.772 -11714.6 51.9182 42.6298 61.9245 -13183.4 GPRESSURE: 2170400 535.846 51.4797 87.6665 97.1783 418.669 30.6627 24.4975 88.8063 -985.964 PRESSAVG: 2170400 733.879 -96.3463 30.6474 -96.3463 451.088 -21.6177 29.0247 -11.9635 -1178.11 GPRESSAVG: 2170400 734.619 -106.176 39.5264 -96.5484 435.969 -28.156 31.0111 -11.1877 -1171.18 ENERGY: 2170400 6286.4867 12283.5898 5005.7004 228.0659 -113394.3991 1251.8598 1.2003 0.0000 35232.8708 -53104.6253 308.6885 -88337.4962 -52917.5672 308.6110 -12358.9305 -10.4829 454587.7600 2.2869 -0.1962 SMD 2170500 -25.0089 -4.53088 -17.123 0 -0 55.3059 PRESSURE: 2170500 -11204.3 -74.6219 53.0421 -74.6219 -11174.8 -108.02 53.0466 -104.314 -12763.3 GPRESSURE: 2170500 1272.69 -90.6986 144.759 -99.621 1008.9 57.7218 -127.054 -177.073 -681.461 PRESSAVG: 2170500 681.135 -3.15932 56.6648 -3.15932 541.085 53.4673 53.5478 60.8024 -1075.75 GPRESSAVG: 2170500 679.523 7.33051 49.6269 -0.441625 550.078 73.9819 66.683 53.2652 -1086.3 ENERGY: 2170500 6311.6348 12404.1082 5062.1299 254.2383 -113630.8550 1352.5867 0.5088 0.0000 35147.3377 -53098.3106 307.9391 -88245.6483 -52912.8740 309.5465 -11714.1487 533.3751 453661.7342 48.8224 47.7663 SMD 2170600 -24.7079 -4.68803 -16.9554 0 -0 43.593 PRESSURE: 2170600 -11479.7 -220.808 -5.99834 -220.808 -11832.7 2.72031 -11.8032 -0.878652 -13783.3 GPRESSURE: 2170600 723.39 -135.95 47.6025 -114.479 631.256 -161.301 153.835 106.259 -1386.33 PRESSAVG: 2170600 753.685 -147.206 168.536 -147.206 422.916 120.724 168.063 121.358 -1267.66 GPRESSAVG: 2170600 751.587 -149.682 167.687 -141.825 422.478 110.838 156.899 127.727 -1260.38 ENERGY: 2170600 6335.0218 12324.4707 5052.4172 237.0884 -113467.4742 1184.0572 0.2482 0.0000 35292.7229 -53041.4477 309.2129 -88334.1706 -52862.9824 309.2046 -12365.2344 -10.5605 455067.6004 -30.3522 -28.7703 SMD 2170700 -24.1756 -4.55133 -17.0471 0 -0 49.8907 PRESSURE: 2170700 -11548.6 -228.143 407.439 -228.143 -11851.6 -83.798 394.536 -85.6231 -13046.8 GPRESSURE: 2170700 663.847 86.0843 265.244 -51.7607 585.748 -128.492 396.843 -238.909 -692.209 PRESSAVG: 2170700 716.553 -119.725 119.792 -119.725 525.57 172.089 112.164 169.555 -1262.14 GPRESSAVG: 2170700 708.066 -106.058 124.853 -126.474 513.914 174.917 117.4 165.929 -1260.72 ENERGY: 2170700 6244.8600 12386.9406 5057.4099 270.6246 -113792.2736 1434.9639 0.4981 0.0000 35359.6101 -53037.3664 309.7989 -88396.9766 -52851.9092 309.7822 -12148.9973 185.7953 454463.3668 -6.6716 -12.9134 SMD 2170800 -24.2099 -4.63668 -17.3131 0 -0 68.3042 PRESSURE: 2170800 -11125 -288.466 23.2083 -288.466 -11820.4 281.89 13.3448 282.067 -13670.4 GPRESSURE: 2170800 760.087 -66.8502 80.7128 -22.2679 320.971 188.3 168.151 119.631 -1441.96 PRESSAVG: 2170800 671.14 -112.513 123.382 -112.513 503.923 83.6207 114.71 85.0107 -1136.72 GPRESSAVG: 2170800 668.126 -109.949 121.931 -110.007 513.609 77.2298 111.656 83.4286 -1144.1 ENERGY: 2170800 6401.8293 12326.3547 5056.2288 244.2812 -113397.0489 1197.3152 0.7796 0.0000 35138.2805 -53031.9795 307.8598 -88170.2601 -52847.9159 308.7218 -12205.2589 -120.2990 455172.9623 12.7809 12.5462 SMD 2170900 -24.7225 -4.39805 -17.6735 0 -0 93.2737 PRESSURE: 2170900 -11617.2 -318.856 37.5171 -318.856 -11683.2 476.625 21.734 482.704 -14031.2 GPRESSURE: 2170900 208.969 -164.998 75.2588 -396.42 176.991 247.403 255.957 215.42 -1779.55 PRESSAVG: 2170900 793.923 -56.3877 173.112 -56.3877 443.357 107.607 161.66 106.461 -1236.97 GPRESSAVG: 2170900 803.991 -82.9276 169.528 -60.8969 444.828 103.676 167.966 105.667 -1235.19 ENERGY: 2170900 6307.5866 12294.9342 5101.1360 255.2282 -113420.1835 1090.5646 0.7785 0.0000 35279.4304 -53090.5250 309.0964 -88369.9554 -52903.8445 308.6336 -12443.8689 -464.5296 455854.5325 0.1040 4.5418 SMD 2171000 -25.1226 -3.89846 -17.6808 0 -0 93.7152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2171000 -10699.8 135.865 -284.744 135.865 -11185.3 660.665 -304.297 667.211 -12789.6 GPRESSURE: 2171000 1243.65 -67.8089 -40.8041 142.525 890.535 357.85 -1.71818 377.199 -629.522 PRESSAVG: 2171000 854.499 -24.4703 28.1852 -24.4703 485.561 142.171 7.56421 147.773 -1235.15 GPRESSAVG: 2171000 853.193 -10.5499 25.8144 -28.1344 487.52 145.463 8.31361 139.702 -1232.95 TIMING: 2171000 CPU: 50515.2, 0.0231913/step Wall: 50515.2, 0.0231913/step, 24.6666 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2171000 6252.8202 12221.6239 5107.3148 248.2980 -113636.0917 1385.1340 1.6049 0.0000 35357.4150 -53061.8808 309.7797 -88419.2958 -52868.4471 308.6022 -11558.2296 501.5531 454272.0204 34.9708 35.9195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2171000 WRITING COORDINATES TO DCD FILE AT STEP 2171000 WRITING COORDINATES TO RESTART FILE AT STEP 2171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2171000 FINISHED WRITING RESTART VELOCITIES SMD 2171100 -24.8714 -3.89126 -17.4355 0 -0 76.604 PRESSURE: 2171100 -11410.7 -12.6216 241.159 -12.6216 -12284.9 486.235 223.838 482.8 -13681.4 GPRESSURE: 2171100 769.384 -122.725 362.022 -311.034 0.516225 246.907 242.854 216.485 -1595.35 PRESSAVG: 2171100 851.264 -22.5469 56.5055 -22.5469 428.571 192.986 40.5689 198.628 -1282.57 GPRESSAVG: 2171100 855.133 -29.3877 68.3905 -19.717 422.795 197.731 32.6024 203.378 -1278.54 ENERGY: 2171100 6342.7364 12294.6649 5073.3328 249.7446 -113395.2097 1236.6745 0.8668 0.0000 35254.1531 -52943.0367 308.8750 -88197.1898 -52750.8291 309.6094 -12459.0117 -275.1499 455086.1020 -0.9102 -0.2037 SMD 2171200 -24.2494 -4.06438 -17.2374 0 -0 62.7707 PRESSURE: 2171200 -10839.7 126.08 246.895 126.08 -11588.9 114.018 233.129 105.532 -13163.7 GPRESSURE: 2171200 1218.06 202.779 243.547 15.2645 843.336 31.3351 357.405 168.878 -985.76 PRESSAVG: 2171200 801.974 26.2813 36.3865 26.2813 514.84 89.189 23.6307 83.0031 -1281.65 GPRESSAVG: 2171200 804.718 35.0703 30.3779 21.7805 517.002 89.1244 18.6077 86.2467 -1281.97 ENERGY: 2171200 6418.8940 12193.1865 5041.5416 232.9392 -113228.1919 1195.4544 0.8686 0.0000 35228.6190 -52916.6886 308.6512 -88145.3076 -52735.1951 309.2697 -11864.0937 358.5445 454247.2908 11.7208 13.2500 SMD 2171300 -23.4972 -3.99084 -17.029 0 -0 48.2155 PRESSURE: 2171300 -11561.7 178.104 -11.0427 178.104 -12022.8 124.657 -18.5877 119.913 -13645.2 GPRESSURE: 2171300 466.856 161.397 32.9615 168.045 335.654 45.8012 105.502 -67.7516 -1644.54 PRESSAVG: 2171300 717.022 49.7575 102.138 49.7575 498.526 130.43 91.3599 124.73 -1195.71 GPRESSAVG: 2171300 710.825 48.6145 96.6215 57.7962 495.644 130.552 92.0414 122.864 -1197.27 ENERGY: 2171300 6340.1506 12281.5287 5132.8689 243.9838 -113055.0518 1032.0135 0.5432 0.0000 35052.9037 -52971.0595 307.1117 -88023.9632 -52782.4803 309.4670 -12409.8807 -280.6773 455523.0949 6.6120 3.0674 SMD 2171400 -23.8244 -3.99826 -16.3965 0 -0 4.20104 PRESSURE: 2171400 -11345.8 26.1547 -120.923 26.1547 -12204.7 178.791 -131.115 179.064 -13557.1 GPRESSURE: 2171400 834.279 316.113 -44.9608 4.49927 245.478 165.361 -64.9291 143.891 -1214.61 PRESSAVG: 2171400 727.086 17.7204 18.6567 17.7204 390.06 51.2235 11.2788 49.1337 -1139.73 GPRESSAVG: 2171400 732.501 18.947 18.7066 23.4563 389.992 52.9394 17.16 54.5476 -1143.73 ENERGY: 2171400 6252.5045 12207.4514 5048.3137 254.5651 -113097.9651 1017.6293 0.8086 0.0000 35362.7623 -52953.9301 309.8265 -88316.6925 -52769.3973 309.8444 -12369.2098 -44.9506 455663.4912 -7.5293 -7.0777 SMD 2171500 -24.5604 -3.74073 -16.1835 0 0 -10.6684 PRESSURE: 2171500 -11494.4 82.2427 328.652 82.2427 -12143.3 162.538 317.631 166.51 -14186.2 GPRESSURE: 2171500 756.019 -107.567 276.123 -116.784 259.384 167.041 375.896 46.1918 -1756.4 PRESSAVG: 2171500 893.948 37.9522 68.8272 37.9522 391.775 148.408 58.1227 150.763 -1249.69 GPRESSAVG: 2171500 886.386 30.3242 67.9856 37.2878 394.558 144.844 61.3178 151.418 -1245.02 ENERGY: 2171500 6377.5309 12427.8606 4973.2412 233.2377 -113143.7189 968.3950 0.5541 0.0000 35256.5130 -52906.3864 308.8956 -88162.8995 -52727.6767 309.8781 -12607.9446 -246.9979 455647.2856 12.0116 11.9760 SMD 2171600 -24.693 -3.32442 -16.0314 0 0 -21.3011 PRESSURE: 2171600 -12217.4 261.608 -27.3068 261.608 -12081 368.884 -31.1578 368.364 -14064.1 GPRESSURE: 2171600 234.627 166.822 117.125 241.462 74.9973 162.298 51.4492 220.695 -1587.12 PRESSAVG: 2171600 795.672 -26.3599 31.7787 -26.3599 438.309 69.4839 27.8055 71.5238 -1260.4 GPRESSAVG: 2171600 797.453 -11.8022 27.6283 -40.3486 437.008 72.9311 29.0694 70.6288 -1260.05 ENERGY: 2171600 6387.7555 12333.3711 5046.0498 260.6802 -112962.5392 918.0015 0.3557 0.0000 35132.3495 -52883.9760 307.8078 -88016.3255 -52696.6821 309.3589 -12787.4958 -425.8318 455897.7299 -8.8075 -8.5312 SMD 2171700 -24.3803 -3.16311 -15.5465 0 0 -55.063 PRESSURE: 2171700 -11552.1 88.9919 -94.2558 88.9919 -11556.9 54.3878 -96.4779 54.619 -12936 GPRESSURE: 2171700 922.453 18.3422 -36.4002 81.5941 713.87 -18.9557 12.3087 -242.471 -691.614 PRESSAVG: 2171700 797.311 101.539 21.9138 101.539 390.569 54.4656 17.0503 56.2869 -1279.8 GPRESSAVG: 2171700 801.748 93.1471 30.2155 106.431 389.025 52.7773 6.94497 54.5366 -1283.51 ENERGY: 2171700 6403.7983 12222.7023 5007.7360 242.7320 -113359.9274 1175.7856 0.6696 0.0000 35312.4929 -52994.0108 309.3861 -88306.5037 -52813.1927 309.2984 -12014.9751 314.9029 454427.5008 -30.6407 -30.9132 SMD 2171800 -24.2706 -2.74887 -15.6808 0 0 -45.7979 PRESSURE: 2171800 -11939.4 278.571 94.2113 278.571 -11705.7 120.062 92.8717 114.519 -14007.4 GPRESSURE: 2171800 303.05 -18.5748 15.1429 206.158 311.51 73.5943 -149.04 113.418 -1658.4 PRESSAVG: 2171800 621.595 138.038 65.7334 138.038 602.185 35.9642 63.1503 32.003 -1215.01 GPRESSAVG: 2171800 618.601 139.643 67.1442 127.92 598.815 41.3944 63.3769 25.6706 -1217.68 ENERGY: 2171800 6338.5031 12258.2874 5049.0618 250.5087 -113024.4804 864.4516 0.7879 0.0000 35200.1527 -53062.7273 308.4018 -88262.8799 -52875.5785 309.1000 -12550.8377 -347.9477 456122.8453 2.9219 -0.0894 SMD 2171900 -24.1743 -2.48002 -16.0536 0 0 -19.9662 PRESSURE: 2171900 -11144.2 587.063 81.9649 587.063 -11557.3 -1.63314 91.3639 -13.1698 -13073.5 GPRESSURE: 2171900 1022.65 424.435 52.2263 358.353 577.445 25.5705 33.3477 -63.5459 -754.542 PRESSAVG: 2171900 690.055 110.2 115.468 110.2 473.974 -82.5642 118.994 -91.486 -1232.3 GPRESSAVG: 2171900 690.906 95.8459 109.44 125.467 484.456 -85.0335 123.857 -88.9725 -1231.56 ENERGY: 2171900 6381.8822 12241.9170 5070.4630 263.5833 -113577.1144 1362.0194 0.9429 0.0000 35272.3156 -52983.9910 309.0341 -88256.3066 -52802.6557 309.7856 -11924.9885 281.8515 453914.9285 -22.7584 -18.7318 SMD 2172000 -24.0572 -2.50718 -15.9589 0 0 -26.618 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2172000 -11543.8 229.272 -286.84 229.272 -11291.8 -408.887 -286.353 -416.284 -13692.6 GPRESSURE: 2172000 763.589 -59.5094 -71.2304 18.8077 534.07 -402.733 14.7731 -244.115 -1549.5 PRESSAVG: 2172000 706.391 142.591 60.8305 142.591 476.632 2.02186 67.9405 -5.48686 -1211.43 GPRESSAVG: 2172000 714.801 152.443 73.0102 136.228 472.946 -3.12184 70.2708 -6.81324 -1218.19 TIMING: 2172000 CPU: 50538.4, 0.0231868/step Wall: 50538.4, 0.0231868/step, 24.6553 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2172000 6381.9376 12225.2465 5147.1286 263.0115 -113384.4209 1251.0977 0.2975 0.0000 35100.2530 -53015.4484 307.5266 -88115.7014 -52839.0285 309.5550 -12176.0668 -83.9482 454564.8959 -9.4682 -10.1492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2172000 WRITING COORDINATES TO DCD FILE AT STEP 2172000 WRITING COORDINATES TO RESTART FILE AT STEP 2172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2172000 FINISHED WRITING RESTART VELOCITIES SMD 2172100 -24.0079 -2.88578 -16.0697 0 0 -18.9855 PRESSURE: 2172100 -11159.3 256.347 25.2775 256.347 -11053.3 -316.903 20.8536 -309.479 -13509.4 GPRESSURE: 2172100 1152.23 -24.5796 92.7567 -36.8691 843.02 -212.08 -115.062 -189.385 -1213.45 PRESSAVG: 2172100 668.867 23.3048 32.7748 23.3048 612.08 25.0214 32.5629 27.1525 -1285.4 GPRESSAVG: 2172100 660.591 20.366 27.4508 24.7378 610.061 30.2107 33.5938 34.7106 -1274.95 ENERGY: 2172100 6335.1927 12195.3150 5030.4780 249.0660 -113669.1419 1523.9634 0.9325 0.0000 35261.3176 -53072.8767 308.9377 -88334.1943 -52890.9678 309.1096 -11907.3460 260.5977 453421.0161 -1.4859 -1.4335 SMD 2172200 -24.0748 -3.09312 -16.5223 0 -0 12.3879 PRESSURE: 2172200 -11594.1 133.757 188.148 133.757 -11579.1 380.13 181.825 387.27 -13571.6 GPRESSURE: 2172200 711.492 72.882 171.816 -67.5335 433.947 176.698 -1.68644 190.364 -1325.24 PRESSAVG: 2172200 746.438 -43.2138 141.909 -43.2138 599.047 -30.6932 136.394 -24.0211 -1301.89 GPRESSAVG: 2172200 739.45 -43.7393 147.951 -44.0188 604.124 -30.1815 134.55 -19.6501 -1304.01 ENERGY: 2172200 6344.7165 12152.2403 5071.0492 266.0794 -113235.1180 1098.2683 0.8913 0.0000 35254.1853 -53047.6875 308.8752 -88301.8728 -52865.2559 308.8844 -12248.2732 -59.9337 453615.3247 14.5306 13.1892 LDB: ============= START OF LOAD BALANCING ============== 50587.5 LDB: ============== END OF LOAD BALANCING =============== 50587.5 SMD 2172300 -23.8472 -3.17859 -16.9195 0 -0 39.9131 PRESSURE: 2172300 -11283.6 127.309 259.177 127.309 -11508.7 58.0892 256.798 56.9969 -13367.5 GPRESSURE: 2172300 1110.01 73.5398 275.929 79.5265 475.758 215.6 79.5962 28.1819 -1097.11 PRESSAVG: 2172300 742.952 65.6479 192.896 65.6479 631.786 75.8796 185.285 80.6907 -1265.97 GPRESSAVG: 2172300 753.758 85.8012 182.51 70.6973 623.394 72.5859 179.96 74.0741 -1261.32 ENERGY: 2172300 6286.4209 12256.4481 5065.3387 265.4971 -113446.6042 1245.8549 0.5396 0.0000 35245.7907 -53080.7142 308.8017 -88326.5049 -52891.1185 308.5236 -12053.2468 162.8850 453581.5798 36.2559 38.6093 LDB: ============= START OF LOAD BALANCING ============== 50589.9 LDB: TIME 50589.9 LOAD: AVG 1.54899 MAX 1.60899 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26549 LDB: TIME 50589.9 LOAD: AVG 1.54899 MAX 1.60899 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26549 LDB: ============== END OF LOAD BALANCING =============== 50589.9 SMD 2172400 -24.1473 -3.26395 -16.9269 0 -0 40.3608 PRESSURE: 2172400 -11044.5 5.0915 124.16 5.0915 -11570.7 138.79 126.649 124.74 -13629.4 GPRESSURE: 2172400 981.704 18.5617 175.15 -40.8959 763.099 44.8865 107.31 61.8083 -1236.89 PRESSAVG: 2172400 761.447 29.7341 99.0127 29.7341 534.933 -64.4534 100.035 -70.6036 -1303.76 GPRESSAVG: 2172400 754.718 11.514 96.2877 29.7105 537.623 -66.1541 104.508 -71.2733 -1299.25 ENERGY: 2172400 6323.6911 12241.2485 5058.5355 252.0753 -113322.5829 1117.3122 1.1515 0.0000 35245.9893 -53082.5796 308.8034 -88328.5689 -52898.4710 308.9400 -12081.5255 169.3034 453770.4116 -2.4599 -2.3016 SMD 2172500 -24.8407 -3.3153 -16.7011 0 -0 24.6011 PRESSURE: 2172500 -11181.2 122.472 180.363 122.472 -11221.9 -18.7984 190.857 -38.2324 -13167 GPRESSURE: 2172500 823.236 95.8716 221.543 -45.3737 821.439 23.263 227.27 -117.482 -1255.92 PRESSAVG: 2172500 740.359 4.61445 151.662 4.61445 581.357 25.3433 156.701 6.60703 -1319.28 GPRESSAVG: 2172500 743.171 3.39436 153.096 0.57756 584.705 26.7981 146.547 2.13923 -1327.99 ENERGY: 2172500 6285.4410 12211.1137 5041.8364 248.1193 -113254.0990 1229.9041 1.9637 0.0000 35167.8518 -53067.8689 308.1188 -88235.7208 -52886.1893 308.3214 -11856.7086 129.5841 454155.2386 0.8136 -0.0369 SMD 2172600 -24.2284 -2.66781 -16.363 0 -0 1.03967 PRESSURE: 2172600 -11743.9 106.261 -103.123 106.261 -11753.7 -95.0816 -86.6017 -111.476 -13552.6 GPRESSURE: 2172600 195.5 -58.0676 -106.272 -121.942 292.938 100.653 21.1542 -142.539 -1566.52 PRESSAVG: 2172600 782.472 103.657 159.91 103.657 561.714 -31.5189 174.786 -50.7751 -1331.59 GPRESSAVG: 2172600 786.071 101.243 163.458 113.248 560.454 -26.9834 183.707 -46.4161 -1327.46 ENERGY: 2172600 6412.5578 12072.3516 5067.8439 238.8396 -113341.2178 1275.6864 1.7057 0.0000 35140.4320 -53131.8008 307.8786 -88272.2328 -52949.1527 307.8353 -12350.1030 -359.3615 454481.6237 4.1991 6.3541 SMD 2172700 -23.6579 -2.5318 -16.1341 0 0 -14.934 PRESSURE: 2172700 -11526.3 27.3618 681.824 27.3618 -12249.6 -57.2563 691.684 -74.1384 -14006.8 GPRESSURE: 2172700 479.267 -97.1705 587.917 -12.7521 -8.22691 -11.9811 486.891 -47.5277 -1851.4 PRESSAVG: 2172700 812.433 132.003 86.5095 132.003 580.499 -82.6741 97.5936 -96.4878 -1342.42 GPRESSAVG: 2172700 814.402 135.071 92.1956 118.738 574.278 -87.6009 90.9973 -96.858 -1335.59 ENERGY: 2172700 6352.4670 12328.4816 5073.7546 251.3749 -113193.4781 1024.1203 1.1105 0.0000 35110.0169 -53052.1522 307.6121 -88162.1691 -52864.9654 308.5634 -12594.2505 -460.1210 454298.3042 16.8388 17.6948 SMD 2172800 -23.9687 -2.47403 -16.1417 0 0 -14.4731 PRESSURE: 2172800 -11464.1 1.47121 167.174 1.47121 -11743.3 -11.1779 180.59 -22.8069 -13990.1 GPRESSURE: 2172800 788.96 -107.842 175.336 7.13426 421.702 -40.415 26.2737 64.8306 -1567.17 PRESSAVG: 2172800 789.282 -29.9047 139.074 -29.9047 531.395 -59.1111 149.063 -73.4974 -1306.41 GPRESSAVG: 2172800 791.835 -19.1355 122.316 -33.2593 539.044 -48.6115 148.016 -73.3385 -1312.4 ENERGY: 2172800 6353.8614 12308.1780 5026.3386 250.3232 -113132.8756 897.6540 1.4714 0.0000 35247.8600 -53047.1890 308.8198 -88295.0491 -52860.0600 309.3688 -12399.2027 -118.8358 455155.7462 4.7542 6.1582 SMD 2172900 -24.5978 -2.85965 -16.3232 0 0 -1.93043 PRESSURE: 2172900 -11676.2 164.039 175.588 164.039 -11473.3 79.9392 181.896 64.5983 -13163.9 GPRESSURE: 2172900 871.7 27.1494 135.926 10.0959 923.786 -170.64 235.025 -10.6795 -707.681 PRESSAVG: 2172900 727.154 1.35833 269.096 1.35833 536.923 52.8058 275.211 38.5322 -1307.23 GPRESSAVG: 2172900 735.301 -14.8114 279.103 9.9136 530.434 43.5407 276.216 25.6028 -1307.41 ENERGY: 2172900 6380.6433 12238.2651 5021.3954 232.0497 -113230.7994 1210.7411 1.3846 0.0000 35064.2448 -53082.0755 307.2111 -88146.3203 -52908.6402 308.8071 -12104.4630 362.6015 453797.1182 -14.3837 -13.8924 SMD 2173000 -24.083 -3.53244 -16.4455 0 -0 6.49667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2173000 -11976.5 -5.93968 91.6497 -5.93968 -12111.3 298.047 111.188 284.905 -13602 GPRESSURE: 2173000 576.354 105.907 12.9901 37.7728 344.968 243.905 76.1476 232.759 -1209.69 PRESSAVG: 2173000 658.629 139.162 105.825 139.162 603.344 82.777 115.253 70.0793 -1213.95 GPRESSAVG: 2173000 650.339 152.045 105.566 129.908 597.982 82.1133 122.001 71.3667 -1220.26 TIMING: 2173000 CPU: 50561.8, 0.0234064/step Wall: 50561.8, 0.0234064/step, 24.8823 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2173000 6413.5242 12235.2038 5041.5651 241.9739 -113345.5102 1159.6608 1.4827 0.0000 35165.5001 -53086.5996 308.0982 -88252.0997 -52904.1474 309.1272 -12563.2796 -96.1223 454268.5317 16.0070 9.3528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2173000 WRITING COORDINATES TO DCD FILE AT STEP 2173000 WRITING COORDINATES TO RESTART FILE AT STEP 2173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2173000 FINISHED WRITING RESTART VELOCITIES SMD 2173100 -24.2735 -3.7378 -16.6543 0 -0 20.9306 PRESSURE: 2173100 -12148.2 138.967 223.142 138.967 -11664.4 -59.3482 247.519 -59.7249 -13125.1 GPRESSURE: 2173100 325.251 169.246 244.028 53.7799 444.257 137.071 256.119 58.9906 -1220.78 PRESSAVG: 2173100 660.292 50.0016 60.2791 50.0016 635.309 28.8942 80.7778 21.2098 -1152.38 GPRESSAVG: 2173100 654.454 51.4124 61.1836 54.563 634.456 28.7177 81.582 31.0991 -1150.26 ENERGY: 2173100 6343.7081 12240.2040 5014.0998 250.2636 -113044.1010 891.0408 1.6583 0.0000 35172.6621 -53130.4644 308.1610 -88303.1265 -52942.9712 308.1346 -12312.5614 -150.4244 455033.3736 47.7417 46.2156 SMD 2173200 -24.541 -3.39593 -16.8956 0 -0 37.6302 PRESSURE: 2173200 -12136.1 152.003 361.016 152.003 -11428.2 -2.39293 372.843 -6.30241 -13064.4 GPRESSURE: 2173200 274.019 102.936 198.266 104.902 452.913 -87.8703 167.607 -68.4698 -1301.08 PRESSAVG: 2173200 580.377 16.3939 203.468 16.3939 562.911 29.2675 218.91 26.989 -1143.56 GPRESSAVG: 2173200 581.062 1.97825 197.901 24.0403 566.738 26.6917 212.156 40.7297 -1144.74 ENERGY: 2173200 6397.3116 12115.5993 5033.9866 265.1193 -113438.1094 1253.3338 0.8331 0.0000 35300.5093 -53071.4163 309.2811 -88371.9256 -52888.1941 309.3464 -12209.5929 -191.3815 454750.6104 -0.0911 1.0214 SMD 2173300 -24.8808 -3.40136 -17.5049 0 -0 79.8939 PRESSURE: 2173300 -11282.5 136.238 245.571 136.238 -11116.9 -51.5329 246.536 -54.9178 -12534.9 GPRESSURE: 2173300 1047.8 49.0974 38.8348 -10.072 940.675 -206.407 142.111 -149.442 -795.693 PRESSAVG: 2173300 545.062 48.31 178.609 48.31 534.627 17.3024 182.246 15.0203 -1126.8 GPRESSAVG: 2173300 543.086 58.469 183.12 33.9207 538.454 8.29816 184.792 3.03766 -1124.83 ENERGY: 2173300 6409.2576 12196.7121 5096.1241 246.7056 -113299.7299 1200.8990 0.5566 0.0000 35191.5279 -52957.9469 308.3263 -88149.4748 -52767.3676 309.3585 -11644.7698 397.5947 455809.9776 -15.7021 -14.4299 SMD 2173400 -24.4651 -3.7758 -17.5991 0 -0 86.3711 PRESSURE: 2173400 -11565.6 256.647 244.511 256.647 -11593 116.473 239.606 120.763 -13301.3 GPRESSURE: 2173400 583.451 291.859 14.8486 87.3619 415.653 87.9562 131.722 71.2848 -1346.07 PRESSAVG: 2173400 537.234 84.4795 158.346 84.4795 509.433 -14.1065 158.223 -13.1621 -1061.79 GPRESSAVG: 2173400 546.432 83.2657 151.264 87.2338 509.15 6.35868 163.892 -12.6199 -1060.21 ENERGY: 2173400 6440.4747 12096.5048 5051.4520 250.9989 -113046.4275 973.0941 0.6164 0.0000 35314.1518 -52919.1348 309.4006 -88233.2866 -52731.2049 309.1571 -12153.3280 -115.6559 456171.4294 -5.0428 -1.5419 SMD 2173500 -24.3625 -3.78675 -17.224 0 -0 60.2402 PRESSURE: 2173500 -11505.1 147.027 458.401 147.027 -11875.8 -80.7674 449.817 -81.1589 -13621.6 GPRESSURE: 2173500 449.154 149.948 281.03 204.483 323.659 -130.127 244.315 -165.362 -1493.43 PRESSAVG: 2173500 572.241 81.3885 181.754 81.3885 554.058 32.6242 173.187 33.599 -1135.24 GPRESSAVG: 2173500 564.621 84.1042 185.782 74.6601 566.578 32.1709 165.246 32.526 -1137.47 ENERGY: 2173500 6415.8072 12405.7534 5019.2715 247.5863 -113391.1507 1022.7349 0.9038 0.0000 35373.7497 -52905.3439 309.9228 -88279.0936 -52717.4981 309.8044 -12334.1641 -240.2049 455176.7537 -2.9816 -2.0919 SMD 2173600 -24.0528 -3.90079 -16.5061 0 -0 10.2865 PRESSURE: 2173600 -11369.1 -258.329 371.328 -258.329 -11921.1 -218.06 373.611 -213.333 -12618.6 GPRESSURE: 2173600 840.542 -89.8842 165.508 -105.03 663.917 -35.2199 138.369 -335.395 -546.992 PRESSAVG: 2173600 655.657 -16.6594 244.862 -16.6594 518.753 -62.8208 241.399 -61.4836 -1093.15 GPRESSAVG: 2173600 655.29 -14.3934 240.368 -4.49518 521.285 -67.0265 238.898 -72.4513 -1089.35 ENERGY: 2173600 6356.7009 12312.4993 5022.9484 259.8652 -113330.5665 1194.0907 0.5110 0.0000 35259.2242 -52924.7268 308.9194 -88183.9510 -52740.6947 309.0849 -11969.6039 319.1555 455167.9357 27.0865 29.0750 SMD 2173700 -24.0045 -4.04188 -16.4973 0 -0 9.60625 PRESSURE: 2173700 -11418.5 80.654 106.295 80.654 -11857.8 -386.108 93.959 -384.386 -12937.5 GPRESSURE: 2173700 704.227 -17.6795 40.3918 40.8106 432.1 -220.601 100.798 -171.462 -680.613 PRESSAVG: 2173700 612.318 107.416 150.731 107.416 421.385 -51.7274 148.521 -48.5957 -1038.51 GPRESSAVG: 2173700 621.81 94.6367 156.745 112.791 415.898 -60.5639 153.669 -38.1322 -1040.49 ENERGY: 2173700 6301.1920 12331.1272 5033.4957 238.6491 -113466.7672 1248.8977 0.8977 0.0000 35400.2298 -52912.2779 310.1548 -88312.5078 -52722.2306 309.9828 -12071.2800 151.9049 455108.2878 -1.6007 -0.9271 SMD 2173800 -24.0147 -4.07841 -16.1806 0 0 -12.464 PRESSURE: 2173800 -11940.4 -194.047 302.549 -194.047 -12607.6 -215.51 308.183 -216.016 -12919.3 GPRESSURE: 2173800 311.852 -182.217 147.441 -272.039 -231.271 11.8878 93.9906 -188.844 -1113.4 PRESSAVG: 2173800 583.178 81.598 182.314 81.598 413.499 -130.068 180.051 -131.304 -957.015 GPRESSAVG: 2173800 577.407 89.3456 183.332 74.4043 406.034 -120.006 177.698 -129.241 -959.069 ENERGY: 2173800 6370.1398 12262.4952 5001.3725 253.2980 -112856.3568 814.8672 0.6669 0.0000 35288.3740 -52865.1431 309.1748 -88153.5172 -52677.8483 309.3806 -12489.1275 -344.2747 455139.6031 13.2208 8.1239 SMD 2173900 -23.5395 -3.80335 -16.3598 0 0 -0.0823898 PRESSURE: 2173900 -11877.4 315.146 145.431 315.146 -12371.1 -302.467 159.373 -300.775 -12872.6 GPRESSURE: 2173900 557.923 134.496 -155.368 140.03 212.489 -113.95 -42.4196 -91.1974 -845.63 PRESSAVG: 2173900 543.112 103.027 77.0472 103.027 424.192 -69.8584 88.5666 -68.18 -897.435 GPRESSAVG: 2173900 551.423 97.7704 70.6387 99.1037 422.263 -71.4635 84.2573 -62.6522 -900.448 ENERGY: 2173900 6322.0117 12230.6208 5010.3842 247.5339 -113315.1286 1328.2480 1.0207 0.0000 35328.5430 -52846.7664 309.5267 -88175.3094 -52658.1430 309.6443 -12373.7215 -25.0731 454591.3465 23.2897 24.4126 SMD 2174000 -22.6301 -3.44088 -16.7087 0 -0 24.0869 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2174000 -11737.9 435.81 131.216 435.81 -11748 155.784 131.377 147.558 -12922.3 GPRESSURE: 2174000 523.62 251.391 -38.7685 184.786 537.66 77.3414 11.5453 218.161 -992.691 PRESSAVG: 2174000 567.764 48.0957 93.6576 48.0957 309.391 -199.988 100.851 -203.876 -947.301 GPRESSAVG: 2174000 564.696 47.4686 98.9703 56.4669 311.445 -194.813 107.074 -216.848 -946.018 TIMING: 2174000 CPU: 50584.9, 0.0231119/step Wall: 50584.9, 0.0231119/step, 24.5629 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2174000 6359.6473 12346.9471 5085.5172 259.6924 -113266.2474 1251.3695 1.0294 0.0000 35089.9089 -52872.1355 307.4360 -87962.0444 -52692.9615 309.1959 -12136.0575 22.8631 454638.0383 -23.3823 -23.2921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2174000 WRITING COORDINATES TO DCD FILE AT STEP 2174000 WRITING COORDINATES TO RESTART FILE AT STEP 2174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2174000 FINISHED WRITING RESTART VELOCITIES SMD 2174100 -22.3838 -3.63215 -16.9202 0 -0 38.7108 PRESSURE: 2174100 -12212.8 286.002 153.923 286.002 -12104.5 22.7926 141.101 15.2829 -13074.9 GPRESSURE: 2174100 200.133 104.972 34.9856 179.51 340.586 161.297 140.342 34.9123 -1194.63 PRESSAVG: 2174100 705.733 49.3601 152.53 49.3601 356.737 -79.8477 146.654 -85.9217 -1034.7 GPRESSAVG: 2174100 704.703 57.7807 148.875 43.411 360.673 -83.1776 151.762 -88.0132 -1037.76 ENERGY: 2174100 6425.5272 12383.7059 5064.3843 226.2494 -113287.7635 1179.1352 1.2323 0.0000 35148.1239 -52859.4053 307.9460 -88007.5292 -52672.3498 310.1062 -12464.0707 -217.9694 455620.4977 9.2581 9.2063 SMD 2174200 -22.7076 -3.85972 -17.2753 0 -0 63.3134 PRESSURE: 2174200 -12010.4 193.689 4.56431 193.689 -12406.3 86.5173 -6.8109 75.9819 -13600.8 GPRESSURE: 2174200 397.544 155.253 -34.4228 193.279 -59.1509 3.84813 -86.3572 40.5843 -1344.87 PRESSAVG: 2174200 699.246 -50.8804 85.4298 -50.8804 396.251 -35.5238 75.4513 -45.7452 -1164.77 GPRESSAVG: 2174200 695.224 -50.9006 99.9806 -44.8737 396.451 -44.9389 58.2936 -36.0016 -1161.68 ENERGY: 2174200 6447.2812 12312.9937 5033.7163 259.2085 -113382.9685 1186.0641 2.0696 0.0000 35362.1741 -52779.4612 309.8214 -88141.6353 -52595.8062 310.2770 -12672.4873 -335.4925 454787.5417 -23.0922 -23.3336 SMD 2174300 -23.3769 -3.59193 -17.3761 0 -0 70.2516 PRESSURE: 2174300 -12014.2 76.0011 166.067 76.0011 -11671 -132.067 166.592 -138.568 -13571.7 GPRESSURE: 2174300 368.651 21.7587 111.047 80.0594 310.347 -82.1074 207.141 -161.089 -1381.38 PRESSAVG: 2174300 730.351 46.4648 152.928 46.4648 523.589 -56.1042 147.758 -66.4303 -1273.98 GPRESSAVG: 2174300 734.324 34.7192 143.022 45.2341 522.477 -44.5987 152.556 -73.4883 -1277.35 ENERGY: 2174300 6413.9551 12315.1677 5106.9735 251.8526 -113428.4810 1313.1376 3.1176 0.0000 35276.5463 -52747.7306 309.0712 -88024.2768 -52566.3943 310.9855 -12418.9512 -234.1276 455378.5163 -6.6809 -6.8481 SMD 2174400 -23.2271 -3.72423 -16.9943 0 -0 43.6562 PRESSURE: 2174400 -11600.5 45.6926 29.2128 45.6926 -11648.8 6.81089 37.8866 -4.06043 -13395.9 GPRESSURE: 2174400 769.084 137.148 -54.1004 55.6414 676.131 49.9253 140.765 -44.1786 -1108.53 PRESSAVG: 2174400 640.745 52.754 180.02 52.754 493.175 -15.823 182.078 -23.282 -1152.5 GPRESSAVG: 2174400 638.774 70.5451 182.095 50.437 489.044 -20.7195 191.357 -0.0699417 -1143.9 ENERGY: 2174400 6477.6659 12267.0790 5029.0972 250.4962 -113386.6227 1351.1405 3.9881 0.0000 35273.1120 -52734.0438 309.0411 -88007.1558 -52550.2600 310.2707 -12215.0542 112.2290 455443.6655 -6.1941 -5.3611 SMD 2174500 -23.0628 -3.6714 -17.5255 0 -0 80.4915 PRESSURE: 2174500 -11503.8 191.307 207.638 191.307 -12000.8 -271.351 209.908 -285.083 -13752.6 GPRESSURE: 2174500 841.998 -46.9794 174.712 0.422066 198.364 -80.038 400.269 -227.117 -1480.87 PRESSAVG: 2174500 721.246 -31.2391 103.652 -31.2391 402.752 15.1816 108.441 3.29933 -1089.52 GPRESSAVG: 2174500 719.391 -39.4337 105.88 -21.3848 412.403 24.0127 107.129 -12.5555 -1090.13 ENERGY: 2174500 6494.2895 12309.4919 5008.2531 239.5310 -113525.8118 1272.7548 3.0367 0.0000 35412.2914 -52786.1635 310.2605 -88198.4549 -52602.0968 309.8813 -12419.0766 -146.8366 456309.0033 11.4932 13.8895 SMD 2174600 -23.5535 -4.02207 -17.8673 0 -0 104.17 PRESSURE: 2174600 -11075.5 11.026 -280.679 11.026 -11857.1 -74.5289 -292.89 -93.3313 -12491.6 GPRESSURE: 2174600 1052.57 -224.324 -90.3989 -231.401 268.584 -110.169 -29.5953 -84.6753 -643.938 PRESSAVG: 2174600 724.558 21.5178 21.5347 21.5178 408.478 -63.1414 15.0326 -83.3879 -1120.85 GPRESSAVG: 2174600 729.47 17.1768 19.098 14.1827 401.95 -65.3676 20.5897 -84.3505 -1124.08 ENERGY: 2174600 6389.2438 12364.5572 5038.3336 229.2893 -113461.4752 1426.8733 2.5370 0.0000 35226.0543 -52784.5867 308.6288 -88010.6409 -52593.3091 309.9992 -11808.0522 225.7387 456110.9401 4.0613 2.4474 SMD 2174700 -23.5589 -3.72701 -17.2519 0 -0 61.3421 PRESSURE: 2174700 -11442.4 201.616 -157.942 201.616 -11996.8 -384.484 -164.172 -386.091 -13173.9 GPRESSURE: 2174700 673.512 44.9193 79.3796 128.452 201.752 -277.211 10.4158 -299.228 -1072.97 PRESSAVG: 2174700 690.955 -79.421 16.887 -79.421 373.167 -128.906 7.74494 -138.037 -1054.94 GPRESSAVG: 2174700 690.005 -77.0325 13.6171 -79.6461 373.267 -127.131 2.3145 -141.557 -1054.27 ENERGY: 2174700 6382.5649 12367.5368 5053.3007 242.1485 -113402.4111 1205.2188 1.9433 0.0000 35312.6483 -52837.0499 309.3875 -88149.6982 -52653.9909 309.3829 -12204.3657 -65.9021 456330.3421 3.0596 3.0022 SMD 2174800 -23.6007 -3.21658 -16.3869 0 -0 1.176 PRESSURE: 2174800 -11236.8 -122.868 -84.6894 -122.868 -11588 -335.948 -94.6019 -339.414 -13385.5 GPRESSURE: 2174800 902.327 -9.50289 110.064 -32.3508 584.476 -103.606 50.9767 -176.304 -1015.8 PRESSAVG: 2174800 750.406 -95.8107 13.4909 -95.8107 286.917 -119.018 2.93223 -119.891 -1039.62 GPRESSAVG: 2174800 748.688 -86.3377 15.0463 -95.2306 291.235 -131.033 -3.34309 -116.517 -1034.97 ENERGY: 2174800 6329.9284 12348.4499 5090.8115 251.8460 -113418.4341 1342.2457 3.1060 0.0000 35198.7105 -52853.3361 308.3892 -88052.0467 -52665.6411 309.7872 -12070.0986 157.0002 455150.9636 -0.7670 1.6495 SMD 2174900 -24.282 -2.51789 -16.2549 0 0 -8.06727 PRESSURE: 2174900 -11983.6 235.637 365.065 235.637 -11798.3 -445.052 358.855 -460.449 -13168.1 GPRESSURE: 2174900 738.574 158.798 526.228 253.187 561.717 -262.002 467.703 -306.832 -1103.51 PRESSAVG: 2174900 798.891 -122.302 -14.2692 -122.302 337.049 -167.182 -23.1261 -178.528 -1101.72 GPRESSAVG: 2174900 801.629 -107.877 -9.66976 -123.392 336.18 -161.98 -30.6198 -171.032 -1108.34 ENERGY: 2174900 6411.5073 12281.0200 5037.6661 244.1386 -113641.0571 1445.0218 4.0454 0.0000 35362.0168 -52855.6411 309.8200 -88217.6579 -52673.8687 310.2419 -12316.6611 65.5923 454663.7124 11.4058 9.8225 SMD 2175000 -23.9387 -2.53616 -16.4036 0 -0 2.19466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2175000 -11192.7 -88.2803 135.943 -88.2803 -11603.3 40.1071 133.6 15.0911 -13011.5 GPRESSURE: 2175000 1139.54 38.475 115.077 -36.8773 689.583 50.2 277.737 54.2268 -692.91 PRESSAVG: 2175000 842.883 8.6493 -57.3756 8.6493 383.006 -43.3883 -59.3615 -67.3871 -1137.93 GPRESSAVG: 2175000 840.055 -3.76207 -57.5144 4.09082 375.611 -48.7707 -53.5103 -70.2202 -1138.5 TIMING: 2175000 CPU: 50608.1, 0.0231401/step Wall: 50608.1, 0.0231401/step, 24.5863 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2175000 6398.4164 12248.5050 5089.4140 223.1719 -113582.5654 1463.8597 3.2535 0.0000 35310.7737 -52845.1711 309.3710 -88155.9449 -52654.9278 310.6581 -11935.7970 378.7385 453972.1136 29.3200 25.7206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2175000 WRITING COORDINATES TO DCD FILE AT STEP 2175000 WRITING COORDINATES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART VELOCITIES SMD 2175100 -24.0643 -2.80552 -16.1425 0 0 -16.0124 PRESSURE: 2175100 -10834.7 11.4804 -142.005 11.4804 -11635 46.1175 -140.799 26.4299 -13744.9 GPRESSURE: 2175100 1132.93 -254.649 -250.27 124.914 668.765 165.688 -129.875 -138.002 -1272.24 PRESSAVG: 2175100 861.023 -49.4932 -11.3313 -49.4932 217.711 -194.321 -14.5188 -215.993 -1023.18 GPRESSAVG: 2175100 865.641 -57.4341 -8.58596 -42.7908 220.395 -180.083 -5.73807 -221.521 -1017.86 ENERGY: 2175100 6414.9243 12132.5938 4998.7148 238.9182 -113113.5749 1139.2185 2.3497 0.0000 35287.2334 -52899.6221 309.1648 -88186.8555 -52711.8270 309.5609 -12071.5296 176.4834 454562.1141 18.5192 22.7250 SMD 2175200 -24.1034 -2.96958 -16.016 0 0 -24.8749 PRESSURE: 2175200 -11203.7 155.568 -104.787 155.568 -12062.4 -408.006 -114.086 -426.547 -14285.8 GPRESSURE: 2175200 681.42 197.71 -14.3096 223.394 353.861 -351.481 118.997 -406.139 -2114.85 PRESSAVG: 2175200 832.64 -48.0898 -50.2253 -48.0898 415.083 -83.2328 -56.4988 -101.09 -1228.57 GPRESSAVG: 2175200 825.065 -43.363 -58.7902 -52.5016 416.953 -90.5853 -62.8877 -101.881 -1227.44 ENERGY: 2175200 6405.7868 12265.6150 5071.0050 247.2542 -113463.4287 1234.8755 1.5603 0.0000 35279.0052 -52958.3265 309.0927 -88237.3317 -52770.1994 309.3765 -12517.3146 -359.8561 454238.6607 6.3835 4.8604 SMD 2175300 -24.1619 -3.02688 -16.0798 0 0 -20.5132 PRESSURE: 2175300 -11619.8 -500.192 157.843 -500.192 -12521.2 -313.03 147.143 -327.767 -14050.3 GPRESSURE: 2175300 1016.91 -232.269 139.597 -162.474 111.514 -143.741 170.521 -72.6207 -1642.73 PRESSAVG: 2175300 904.329 -2.97103 59.6831 -2.97103 390.74 -58.3418 47.7673 -74.8686 -1238.78 GPRESSAVG: 2175300 903.735 -6.18315 66.9696 5.7252 380.694 -64.6273 54.4262 -73.4439 -1231.9 ENERGY: 2175300 6433.8617 12145.7181 5090.4488 241.5734 -113541.4146 1249.8365 1.7174 0.0000 35416.2076 -52962.0512 310.2948 -88378.2588 -52777.3416 309.1022 -12730.4365 -171.4369 454347.3845 18.7644 17.5078 SMD 2175400 -24.2223 -3.00597 -16.1045 0 0 -18.8629 PRESSURE: 2175400 -11243.9 -69.3637 -9.87403 -69.3637 -11912.1 -250.313 -7.44804 -259.607 -12859.5 GPRESSURE: 2175400 935.146 -37.8974 -75.5033 15.9753 489.15 -237.446 73.3311 -136.671 -717.425 PRESSAVG: 2175400 749.046 -47.3383 45.658 -47.3383 274.641 -72.3547 43.659 -86.362 -1104.2 GPRESSAVG: 2175400 757.202 -44.8235 41.205 -55.5407 271.954 -62.4078 46.4136 -81.0817 -1115.01 ENERGY: 2175400 6415.2177 12169.0459 5040.8474 235.6467 -113602.1927 1379.4650 1.0247 0.0000 35450.8581 -52910.0871 310.5984 -88360.9453 -52724.3850 310.1988 -12005.1595 235.6237 454826.0760 -26.8383 -28.6191 SMD 2175500 -24.189 -2.77441 -16.1222 0 0 -17.7033 PRESSURE: 2175500 -11601.9 392.326 -288.783 392.326 -11419.6 -208.863 -286.323 -224.47 -13244.7 GPRESSURE: 2175500 594.353 244.206 -196.132 159.746 400.803 -217.538 -258.924 -154.492 -1183.67 PRESSAVG: 2175500 820.66 70.8076 -56.9758 70.8076 385.404 -113.229 -54.4784 -124.533 -1139.41 GPRESSAVG: 2175500 821.23 65.5992 -53.4994 70.4349 383.026 -124.428 -52.5819 -121.355 -1138.02 ENERGY: 2175500 6370.5196 12217.6956 5058.8325 237.4735 -113058.7872 1013.3638 1.1253 0.0000 35272.0339 -52887.7430 309.0316 -88159.7769 -52697.1929 309.5825 -12088.7450 -62.8365 455839.0538 22.2183 22.0789 SMD 2175600 -24.5391 -2.68491 -16.0609 0 0 -22.033 PRESSURE: 2175600 -11364.3 139.732 -260.444 139.732 -12061.2 -194.179 -275.325 -210.956 -13118.5 GPRESSURE: 2175600 776.369 143.083 -135.992 188.056 8.9224 -110.967 -245.608 -81.1467 -1132.58 PRESSAVG: 2175600 829.211 -4.79865 -52.399 -4.79865 246.047 -102.367 -55.8282 -119.412 -995.065 GPRESSAVG: 2175600 829.811 -7.97716 -62.6913 -3.38974 260.353 -103.328 -58.3284 -118.251 -1000.73 ENERGY: 2175600 6365.2270 12335.3712 5064.9744 254.8668 -113275.1889 1052.9860 1.7995 0.0000 35214.1078 -52985.8563 308.5241 -88199.9640 -52795.6561 309.4309 -12181.3673 -115.7633 454745.3468 26.7309 29.8121 SMD 2175700 -24.52 -2.47793 -16.1875 0 0 -13.3038 PRESSURE: 2175700 -12013.1 -101.369 -493.152 -101.369 -11727.8 -195.199 -508.177 -207.755 -12721.5 GPRESSURE: 2175700 501.207 74.4566 -266.669 31.0643 303.238 24.2107 -401.412 79.4279 -817.689 PRESSAVG: 2175700 649.704 58.6516 -79.9309 58.6516 307.018 -112.015 -98.3027 -124.62 -992.06 GPRESSAVG: 2175700 644.822 68.944 -74.6676 61.2254 301.774 -107.014 -99.1005 -133.594 -991.509 ENERGY: 2175700 6446.8929 12352.1522 5074.0791 272.8332 -113097.2087 1040.5450 1.8786 0.0000 34994.4465 -52914.3811 306.5996 -87908.8276 -52735.7480 309.1762 -12154.1366 -4.4147 455405.3967 -11.7796 -14.9709 SMD 2175800 -24.3005 -2.22983 -16.3145 0 0 -4.55219 PRESSURE: 2175800 -11855 78.4868 110.808 78.4868 -11695.3 24.0292 105.115 12.4804 -13113.9 GPRESSURE: 2175800 404.51 59.4348 93.4439 120.484 349.032 -35.4017 136.11 245.379 -889.191 PRESSAVG: 2175800 654.692 -66.2918 37.397 -66.2918 358.787 -37.4938 28.8666 -50.062 -1027.82 GPRESSAVG: 2175800 649.909 -67.4374 44.4446 -65.6449 361.66 -38.2615 24.8832 -47.031 -1023.77 ENERGY: 2175800 6431.2775 12161.2323 5061.6864 240.5659 -113145.5757 1138.7009 1.4268 0.0000 35284.5252 -52826.1606 309.1411 -88110.6858 -52638.3791 309.3344 -12221.4292 -45.2161 455323.4723 -4.7790 -4.0670 SMD 2175900 -24.5072 -2.34221 -15.9531 0 0 -29.7334 PRESSURE: 2175900 -11784 55.6033 258.436 55.6033 -12015.2 -225.895 249.231 -252.843 -13524.5 GPRESSURE: 2175900 383.64 -254.068 -95.3012 -114.322 200.896 -155.12 131.388 -115.599 -1261.57 PRESSAVG: 2175900 707.476 32.5696 41.5528 32.5696 400.638 -92.1088 36.7219 -109.593 -1026.28 GPRESSAVG: 2175900 715.759 33.6028 40.8007 24.6807 404.939 -86.2555 39.5949 -111.443 -1028.86 ENERGY: 2175900 6536.9701 12137.5702 5105.0776 250.5593 -113271.0765 1176.4542 3.1676 0.0000 35161.6930 -52899.5845 308.0649 -88061.2775 -52717.3633 309.2466 -12441.2645 -225.6767 455209.0972 27.2766 30.6128 SMD 2176000 -24.5382 -2.66256 -16.1253 0 0 -17.8354 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2176000 WRITING COORDINATES TO RESTART FILE AT STEP 2176000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2176000 -11526 -7.31584 -89.2645 -7.31584 -12081.6 -362.753 -114.98 -378.35 -13320.9 GPRESSURE: 2176000 368.185 83.7036 -109.901 -66.6482 490.244 -243.875 -204.29 -190.31 -1176.99 PRESSAVG: 2176000 694.968 -66.3222 1.32286 -66.3222 298.332 -49.9746 -15.2097 -69.9728 -954.953 GPRESSAVG: 2176000 692.608 -58.0289 -0.917697 -70.5215 295.936 -57.6765 -18.186 -62.3541 -959.017 TIMING: 2176000 CPU: 50631.3, 0.0232501/step Wall: 50631.3, 0.0232501/step, 24.6968 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2176000 6348.1901 12252.7122 5080.7691 251.2406 -113157.7286 977.8637 2.8731 0.0000 35309.6416 -52934.4382 309.3611 -88244.0798 -52750.0912 309.5200 -12309.5218 -106.1882 454458.0135 12.7822 9.8424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2176000 WRITING VELOCITIES TO RESTART FILE AT STEP 2176000 FINISHED WRITING RESTART VELOCITIES SMD 2176100 -24.2727 -2.83947 -16.0077 0 0 -26.0733 PRESSURE: 2176100 -11825.6 285.979 3.51388 285.979 -11871.3 -76.0647 -27.6291 -85.3321 -13341.9 GPRESSURE: 2176100 616.516 316.721 94.8815 333.402 676.683 -125.491 -8.31282 -34.005 -905.917 PRESSAVG: 2176100 659.417 -14.3096 -5.83718 -14.3096 421.88 -5.03551 -32.0012 -16.707 -1018.72 GPRESSAVG: 2176100 661.681 -30.2767 -15.9339 -3.19998 423.276 3.35718 -26.8943 -21.1642 -1015.01 ENERGY: 2176100 6467.4234 12231.0295 5015.0233 264.5535 -113469.4418 1240.1275 3.2181 0.0000 35281.5305 -52966.5361 309.1148 -88248.0665 -52780.7070 309.7292 -12346.2855 129.0941 454638.3506 20.8593 23.3164 SMD 2176200 -24.0004 -3.09883 -15.9546 0 0 -29.8319 PRESSURE: 2176200 -11494 30.1534 157.493 30.1534 -11361.9 -152.787 137.301 -151.459 -12646.9 GPRESSURE: 2176200 778.046 -75.8733 201.224 245.487 921.883 32.4185 181.366 -108.591 -472.366 PRESSAVG: 2176200 529.23 -36.0061 25.1042 -36.0061 410.829 47.9509 4.91202 46.6892 -1012.03 GPRESSAVG: 2176200 529.507 -32.2249 38.8096 -27.1374 409.762 32.7476 -4.69116 48.1673 -1014.84 ENERGY: 2176200 6462.7167 12202.7821 5039.6887 263.2613 -113277.6822 1199.4615 1.3066 0.0000 35138.4261 -52970.0393 307.8610 -88108.4653 -52782.9076 309.2864 -11834.2782 409.1875 455120.3199 -23.9892 -25.1907 LDB: ============= START OF LOAD BALANCING ============== 50680.4 LDB: ============== END OF LOAD BALANCING =============== 50680.4 SMD 2176300 -24.1709 -3.08163 -15.7422 0 0 -44.659 PRESSURE: 2176300 -11676.7 -300.326 137.008 -300.326 -12096.3 -628.064 116.967 -624.341 -12974.1 GPRESSURE: 2176300 759.151 -47.9879 124.087 -92.9617 112.057 -264.217 176.726 -318.755 -1100.99 PRESSAVG: 2176300 629.118 -104.386 124.672 -104.386 485.273 -171.36 103.912 -169.255 -1050.17 GPRESSAVG: 2176300 630.033 -104.112 122.414 -108.701 482.612 -167.759 110.102 -176.181 -1039.56 ENERGY: 2176300 6471.5182 12226.2314 5020.7533 237.6410 -113212.5023 1142.4035 1.0334 0.0000 35031.4399 -53081.4817 306.9237 -88112.9215 -52896.2606 309.0437 -12249.0459 -76.5955 454672.8633 21.4056 24.3621 LDB: ============= START OF LOAD BALANCING ============== 50682.7 LDB: TIME 50682.7 LOAD: AVG 1.5364 MAX 1.59124 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2545 LDB: TIME 50682.7 LOAD: AVG 1.5364 MAX 1.59124 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2545 LDB: ============== END OF LOAD BALANCING =============== 50682.7 SMD 2176400 -24.2545 -2.90291 -15.3301 0 0 -73.3604 PRESSURE: 2176400 -12218.5 -596.521 -191.136 -596.521 -12515.4 -377.829 -200.889 -380.552 -13203.6 GPRESSURE: 2176400 127.8 -323.184 -259.795 -176.215 -205.938 34.0885 -293.046 -347.071 -1256.87 PRESSAVG: 2176400 518.377 -76.207 -24.7076 -76.207 328.826 -118.328 -39.1167 -116.939 -881.077 GPRESSAVG: 2176400 521.572 -76.899 -33.6062 -78.0338 333.22 -108.01 -34.718 -106.812 -894.363 ENERGY: 2176400 6422.3672 12350.6845 5045.4496 262.4567 -113395.5023 1046.8054 1.2216 0.0000 35169.3868 -53097.1306 308.1323 -88266.5173 -52907.6888 309.1983 -12645.8346 -445.0022 455217.8914 -11.2914 -13.1902 SMD 2176500 -24.2981 -2.82805 -15.4239 0 0 -66.9177 PRESSURE: 2176500 -11029.4 -172.698 277.506 -172.698 -12179.7 -554.734 270.525 -550.951 -12885.6 GPRESSURE: 2176500 1169.54 -114.784 219.284 -111.924 302.097 -132.314 161.859 -363.034 -599.322 PRESSAVG: 2176500 749.278 -62.8445 108.536 -62.8445 328.615 -124.052 100.371 -123.405 -1032.34 GPRESSAVG: 2176500 734.134 -65.7128 115.019 -58.1636 329.099 -125.677 92.5528 -124.806 -1022.83 ENERGY: 2176500 6437.0776 12172.8969 5006.1362 257.5694 -113759.5069 1441.6161 2.0645 0.0000 35141.8337 -53300.3126 307.8909 -88442.1463 -53115.1414 308.2509 -12031.5740 290.7707 453972.9487 15.1850 13.4688 SMD 2176600 -23.9523 -2.55044 -15.3572 0 0 -71.6176 PRESSURE: 2176600 -11818.3 -237.76 141.225 -237.76 -11980.9 60.6083 122.256 59.6612 -13577.3 GPRESSURE: 2176600 535.229 -76.9325 55.1669 -244.76 297.654 40.9054 78.8397 40.6776 -1310 PRESSAVG: 2176600 691.269 -61.4288 -42.3848 -61.4288 352.225 -7.00344 -52.2515 -7.67964 -1077.26 GPRESSAVG: 2176600 691.64 -56.924 -44.2699 -69.1841 351.458 -12.4059 -43.3602 -23.0285 -1081.37 ENERGY: 2176600 6503.9611 12091.3870 5003.3110 240.6300 -113254.8966 1026.1250 1.7740 0.0000 35163.0040 -53224.7044 308.0764 -88387.7084 -53031.5935 307.7963 -12458.8574 -159.0396 454836.3405 -11.2543 -12.7559 SMD 2176700 -24.073 -2.22112 -15.7165 0 0 -46.725 PRESSURE: 2176700 -11528.5 -2.12741 4.58668 -2.12741 -11888.8 405.273 -12.1213 411.655 -12981 GPRESSURE: 2176700 443.163 110.579 87.4985 60.6265 369.339 303.541 56.867 122.244 -904.263 PRESSAVG: 2176700 735.555 -4.36411 44.6403 -4.36411 386.14 -116.751 30.7634 -114.649 -1097.03 GPRESSAVG: 2176700 735.796 -7.94363 50.5091 -3.8935 390.903 -107.85 25.1089 -108.498 -1096.44 ENERGY: 2176700 6349.2742 12225.0901 5006.5738 245.5892 -113424.1980 1213.1327 0.8802 0.0000 35124.6720 -53258.9859 307.7405 -88383.6579 -53069.7168 308.1959 -12132.7736 -30.5873 455407.9529 8.2210 10.0873 SMD 2176800 -24.498 -2.21498 -16.1419 0 0 -17.2395 PRESSURE: 2176800 -11150.9 12.2145 -154.824 12.2145 -12031.9 -115.431 -173.697 -112.413 -13132.6 GPRESSURE: 2176800 900.644 -33.4764 -84.4245 -90.9808 338.064 38.906 42.3933 41.3148 -1060.66 PRESSAVG: 2176800 752.182 -70.2759 12.8648 -70.2759 344.859 -90.4261 -6.67069 -81.9147 -1127.51 GPRESSAVG: 2176800 755.739 -65.0315 11.514 -73.8553 341.047 -93.8003 -10.2936 -85.1422 -1127.49 ENERGY: 2176800 6425.4687 12162.9551 5031.8412 241.2915 -113315.5224 1192.4365 0.9626 0.0000 34996.2358 -53264.3310 306.6153 -88260.5668 -53075.7537 307.4791 -12105.1386 59.3495 455298.1716 -10.1561 -10.2339 SMD 2176900 -24.1216 -2.66824 -16.3055 0 0 -5.94343 PRESSURE: 2176900 -11261.8 89.2288 -396.357 89.2288 -12087 -20.8201 -410.569 -16.0824 -13337 GPRESSURE: 2176900 657.954 19.2874 -267.627 27.9816 330.77 -8.85982 -237.228 -84.3725 -1250.49 PRESSAVG: 2176900 787.565 -26.4223 17.3992 -26.4223 407.262 -125.362 3.72798 -122.001 -1141.22 GPRESSAVG: 2176900 786.717 -32.448 9.11081 -22.3563 408.759 -123.162 4.61937 -121.7 -1137.25 ENERGY: 2176900 6394.1689 12129.4510 4989.7007 267.7146 -113468.5641 1293.1325 0.6636 0.0000 35207.0801 -53186.6528 308.4625 -88393.7329 -52995.7343 308.0672 -12228.6066 -87.2551 455591.0132 17.8687 19.4080 SMD 2177000 -23.8409 -3.29744 -15.7814 0 0 -42.4271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2177000 -11611 -229.505 242.401 -229.505 -11070.5 -126.739 226.722 -132.473 -13318.8 GPRESSURE: 2177000 528.936 160.294 123.224 19.7441 812.105 -57.2687 156.293 -196.728 -965.067 PRESSAVG: 2177000 698.049 -66.0601 -79.049 -66.0601 450.412 -116.441 -93.9008 -116.184 -1203.57 GPRESSAVG: 2177000 702.148 -54.115 -77.5269 -61.4668 443.511 -126.154 -93.4595 -109.119 -1200.3 TIMING: 2177000 CPU: 50654.5, 0.0231647/step Wall: 50654.5, 0.0231647/step, 24.5996 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2177000 6422.7716 12222.8497 5013.5104 243.3969 -113488.1768 1368.2962 2.1155 0.0000 35172.9308 -53042.3057 308.1633 -88215.2365 -52856.8380 308.7978 -12000.1345 125.3248 455755.9215 -18.3693 -18.2154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2177000 WRITING COORDINATES TO DCD FILE AT STEP 2177000 WRITING COORDINATES TO RESTART FILE AT STEP 2177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2177000 FINISHED WRITING RESTART VELOCITIES SMD 2177100 -23.8411 -3.50217 -15.5886 0 0 -55.8917 PRESSURE: 2177100 -11821.3 11.1611 -252.805 11.1611 -11385.2 -474.737 -274.064 -477.442 -13198.8 GPRESSURE: 2177100 594.901 150.11 -134.384 104.449 612.473 -135.421 -261.436 -355.702 -914.256 PRESSAVG: 2177100 719.178 -69.4615 -81.228 -69.4615 383.211 -85.478 -97.0988 -89.8639 -1053.82 GPRESSAVG: 2177100 720.478 -74.1322 -74.6245 -78.8394 391.714 -83.5316 -95.2749 -88.1668 -1066.25 ENERGY: 2177100 6305.4995 12159.8217 5026.4790 232.5568 -113318.9319 1250.2070 1.3353 0.0000 35251.6780 -53091.3546 308.8533 -88343.0325 -52896.5201 309.0968 -12135.1011 97.7057 454938.2417 16.1911 15.3159 SMD 2177200 -23.9355 -3.03263 -15.5213 0 0 -60.6321 PRESSURE: 2177200 -11619.2 269.427 -26.9197 269.427 -11751.2 -152.272 -38.9244 -157.816 -13547.2 GPRESSURE: 2177200 597.777 157.767 60.4045 79.4752 386.12 -39.4843 238.473 -11.1432 -1300.68 PRESSAVG: 2177200 646.149 48.9639 -39.0978 48.9639 418.559 -16.9329 -57.1091 -23.2182 -1131.75 GPRESSAVG: 2177200 647.968 47.1007 -33.2146 48.1458 411.242 -16.3109 -59.6767 -22.0799 -1129.3 ENERGY: 2177200 6321.0894 12267.1986 5042.9094 234.0462 -113216.7088 1133.9646 1.2041 0.0000 35136.7172 -53079.5793 307.8461 -88216.2965 -52890.2252 308.5900 -12305.8404 -105.5938 455481.1624 -22.3458 -23.3616 SMD 2177300 -24.2002 -2.52986 -15.0798 0 0 -91.3793 PRESSURE: 2177300 -11039.4 134.156 -426.723 134.156 -11263.5 16.467 -438.858 10.7526 -12818.4 GPRESSURE: 2177300 1034.3 17.5337 -197.881 9.2791 1055.49 143.17 -97.4587 -302.794 -514.521 PRESSAVG: 2177300 749.025 -41.4775 46.2899 -41.4775 392.444 76.3844 36.0242 68.4443 -1099.91 GPRESSAVG: 2177300 747.121 -45.5063 39.1877 -38.8816 393.068 71.2127 30.4455 70.7989 -1091.91 ENERGY: 2177300 6308.0980 12126.1362 5023.1646 259.6070 -113482.5236 1282.7799 0.8108 0.0000 35369.2871 -53112.6399 309.8837 -88481.9271 -52922.6641 308.2450 -11707.1035 525.0879 454597.5748 13.8517 16.0918 SMD 2177400 -24.3813 -2.23176 -15.4683 0 0 -64.4587 PRESSURE: 2177400 -11622.1 -441.143 -50.8431 -441.143 -11933.9 -74.4855 -61.4251 -73.1023 -13285.9 GPRESSURE: 2177400 882.192 -224.771 139.781 -398.894 446.323 23.16 -73.1409 7.12373 -1293.47 PRESSAVG: 2177400 722.274 -48.7089 -69.853 -48.7089 481.368 -110.602 -83.7277 -113.454 -1146.44 GPRESSAVG: 2177400 714.453 -52.7543 -77.1661 -56.6827 487.925 -104.468 -76.9262 -118.46 -1148.15 ENERGY: 2177400 6326.2765 12107.3730 5027.8859 240.0207 -113087.3884 1069.5163 0.5642 0.0000 35258.8233 -53056.9285 308.9159 -88315.7517 -52871.2280 308.7722 -12280.6571 11.6817 454599.8908 19.0681 18.0765 SMD 2177500 -24.4762 -2.25755 -16.4313 0 -0 2.38186 PRESSURE: 2177500 -11901.3 118.97 -80.9419 118.97 -12195.5 -607.212 -99.7694 -606.279 -13645.9 GPRESSURE: 2177500 614.121 98.9568 117.948 -16.8379 309.899 -263.21 -35.0059 -448.414 -1434.93 PRESSAVG: 2177500 662.24 -183.978 -53.5659 -183.978 428.98 -86.0216 -71.3127 -84.8429 -1088.88 GPRESSAVG: 2177500 676.608 -169.95 -51.183 -178.084 423.7 -80.828 -72.3103 -83.7792 -1090.82 ENERGY: 2177500 6441.6424 12307.6151 5057.2231 249.7038 -113139.0792 945.8712 0.9495 0.0000 35097.6237 -53038.4503 307.5036 -88136.0741 -52851.3705 307.9873 -12580.8857 -170.3036 453401.8555 0.7802 3.1638 SMD 2177600 -24.4539 -2.32124 -15.9671 0 0 -29.9374 PRESSURE: 2177600 -11079.9 -264.405 -129.263 -264.405 -12404 -264.653 -156.434 -266.126 -13055.8 GPRESSURE: 2177600 990.364 -200.044 89.2514 -332.677 -60.7798 -226.647 -120.367 -118.311 -1099.09 PRESSAVG: 2177600 796.433 -164.211 42.6908 -164.211 321.25 -201.705 21.5874 -207.662 -1059.6 GPRESSAVG: 2177600 785.223 -169.946 48.8315 -159.866 321.23 -199.493 22.9959 -218.923 -1064.86 ENERGY: 2177600 6404.3947 12186.1029 5002.6889 254.8996 -113252.1658 1099.2971 2.9524 0.0000 35314.1230 -52987.7071 309.4004 -88301.8301 -52806.5163 308.9992 -12179.8812 -56.5030 454298.7778 19.3598 13.8648 SMD 2177700 -23.8365 -2.827 -15.5254 0 0 -60.6972 PRESSURE: 2177700 -11777.3 -380.69 -195.497 -380.69 -11634.7 -228.522 -213.928 -230.464 -12756.4 GPRESSURE: 2177700 626.191 -544.452 -204.948 -326.465 415.164 -10.1896 -116.431 169.348 -1056.93 PRESSAVG: 2177700 743.428 -114.486 -171.674 -114.486 391.224 -124.759 -197.215 -127.109 -1198.53 GPRESSAVG: 2177700 750.752 -111.025 -174.853 -119.246 387.27 -131.959 -191.372 -110.714 -1194.14 ENERGY: 2177700 6427.8536 12260.3077 5069.4787 259.7464 -113235.3384 1189.6205 2.9370 0.0000 35027.3823 -52998.0121 306.8881 -88025.3945 -52814.9735 309.5875 -12056.1661 -5.1921 454507.9426 -21.2918 -18.7074 SMD 2177800 -24.0538 -3.25275 -15.8871 0 0 -35.6359 PRESSURE: 2177800 -11346.6 -133.755 107.124 -133.755 -11827.1 -281.106 100.526 -285.66 -13059 GPRESSURE: 2177800 958.214 -82.274 132.393 -93.0283 328.996 8.58114 130.673 44.6947 -877.459 PRESSAVG: 2177800 737.317 -101.097 8.83649 -101.097 392.747 -188.359 -1.27946 -192.936 -1165.75 GPRESSAVG: 2177800 739.904 -103.915 12.1345 -97.6326 399.222 -186.694 -7.23569 -191.787 -1163.37 ENERGY: 2177800 6331.9284 12318.4532 5060.2120 257.6162 -113307.9312 1166.1903 2.3475 0.0000 35224.6699 -52946.5136 308.6167 -88171.1836 -52761.9897 309.0056 -12077.5451 136.5836 454368.1290 -11.8947 -8.0813 SMD 2177900 -24.2089 -3.62259 -15.431 0 0 -67.3977 PRESSURE: 2177900 -12336.1 -287.676 152.051 -287.676 -12287 -218.234 157.074 -219.898 -13804.7 GPRESSURE: 2177900 62.3749 -262.95 -78.741 -268.491 -158.861 -124.693 -32.869 -18.1766 -1589.79 PRESSAVG: 2177900 771.261 -95.938 -16.7171 -95.938 545.279 -86.3096 -18.6271 -88.0607 -1252.98 GPRESSAVG: 2177900 763.261 -103.899 -20.956 -101.767 550.577 -84.022 -14.4906 -96.3538 -1252.2 ENERGY: 2177900 6511.7404 12243.4402 5043.9368 242.2106 -113553.5706 1330.1575 1.3757 0.0000 35254.8955 -52925.8138 308.8815 -88180.7093 -52742.1117 309.6864 -12809.2467 -562.0929 454276.1202 21.1852 20.5455 SMD 2178000 -24.5609 -3.72449 -15.3652 0 0 -72.0357 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2178000 -11384.6 -144.217 133.211 -144.217 -11703.9 3.21346 127.991 -5.33044 -13323 GPRESSURE: 2178000 1102.91 -120.88 -52.5354 -366.843 766.731 112.893 38.9379 123.596 -1029.41 PRESSAVG: 2178000 801.86 -180.601 119.85 -180.601 451.675 -146.007 118.867 -150.163 -1221.65 GPRESSAVG: 2178000 804.266 -181.206 116.53 -177.594 450.451 -149.192 109.33 -151.048 -1220.98 TIMING: 2178000 CPU: 50677.7, 0.0231685/step Wall: 50677.7, 0.0231685/step, 24.5972 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2178000 6446.5218 12260.8574 5042.6513 247.3694 -113655.7989 1489.5513 1.9550 0.0000 35228.0275 -52938.8651 308.6461 -88166.8926 -52753.7434 309.6664 -12137.1765 280.0790 454432.3793 10.6275 11.2458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2178000 WRITING COORDINATES TO DCD FILE AT STEP 2178000 WRITING COORDINATES TO RESTART FILE AT STEP 2178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2178000 FINISHED WRITING RESTART VELOCITIES SMD 2178100 -24.5581 -3.67768 -15.2987 0 0 -76.7262 PRESSURE: 2178100 -11110.5 -345.024 -123.074 -345.024 -11757.5 -133.109 -131.254 -136.341 -13510.5 GPRESSURE: 2178100 1356.49 -285.893 -65.9677 -324.648 858.769 35.5498 -1.14707 58.381 -1036.61 PRESSAVG: 2178100 833.288 -143.679 98.1375 -143.679 526.282 -40.9709 91.1112 -45.6699 -1309.3 GPRESSAVG: 2178100 836.165 -132.514 110.383 -135.857 518.038 -38.6238 96.6506 -51.6365 -1302.95 ENERGY: 2178100 6481.5881 12253.6456 5053.5393 236.9156 -113450.1739 1326.9494 1.5963 0.0000 35184.3414 -52911.5982 308.2633 -88095.9396 -52724.8762 309.1353 -12126.1568 392.8832 454081.5673 16.7554 17.0858 SMD 2178200 -24.5981 -3.04794 -14.9562 0 0 -100.594 PRESSURE: 2178200 -11620.6 -97.9229 -74.9015 -97.9229 -11628.2 -232.214 -85.673 -232.744 -13546.2 GPRESSURE: 2178200 895.269 -204.763 0.243697 -61.881 462.011 25.2836 62.4131 -164.345 -1286.81 PRESSAVG: 2178200 798.08 -103.841 168.752 -103.841 490.192 30.1242 162.421 28.2099 -1377.29 GPRESSAVG: 2178200 790.799 -99.4065 162.047 -113.96 492.721 27.7943 156.902 34.8735 -1380.54 ENERGY: 2178200 6396.7135 12247.9000 5079.0772 275.7256 -113523.8614 1359.4188 1.1676 0.0000 35233.1017 -52930.7571 308.6905 -88163.8587 -52742.6628 309.5075 -12265.0062 23.4898 454550.8598 -29.6730 -32.3416 SMD 2178300 -24.4331 -2.72224 -15.0536 0 0 -93.8943 PRESSURE: 2178300 -11203.7 -130.563 13.2825 -130.563 -11124.9 -392.747 16.142 -389.9 -13519.4 GPRESSURE: 2178300 1066.72 -121.217 99.4509 -45.6503 786.231 -261.195 0.947858 -150.44 -1336.78 PRESSAVG: 2178300 826.816 -109.899 131.503 -109.899 473.355 -29.5928 127.731 -24.4265 -1309.04 GPRESSAVG: 2178300 825.475 -126.023 130.515 -112.035 468.826 -26.715 131.45 -29.0494 -1313.67 ENERGY: 2178300 6377.5271 12224.8471 5088.1248 258.7310 -113507.2849 1293.8544 1.0615 0.0000 35311.9153 -52951.2236 309.3810 -88263.1390 -52764.0522 309.5711 -11949.3508 172.0589 455404.3605 -2.9549 -6.4566 SMD 2178400 -23.9351 -2.68558 -15.4805 0 0 -64.3001 PRESSURE: 2178400 -11896.7 -498.945 -307.248 -498.945 -11249.4 -236.26 -307.415 -229.708 -13614.3 GPRESSURE: 2178400 503.709 -366.865 -288.215 -346.618 500.302 -157.306 -178.71 -63.6891 -1552.68 PRESSAVG: 2178400 783.021 -171.306 -85.0309 -171.306 577.793 -25.3263 -82.6501 -18.8652 -1355.13 GPRESSAVG: 2178400 775.684 -163.925 -82.6757 -162.78 580.566 -41.3243 -86.1363 -12.1447 -1346.22 ENERGY: 2178400 6402.7976 12341.7097 5027.1455 244.4891 -113386.9931 1249.4841 0.3872 0.0000 35308.1380 -52812.8418 309.3479 -88120.9799 -52624.0277 309.5532 -12253.4564 -182.8894 455570.9364 1.8937 3.3426 SMD 2178500 -23.8909 -2.58455 -15.8252 0 0 -40.423 PRESSURE: 2178500 -11414.5 -226.295 -168.968 -226.295 -10541 -106.735 -158.667 -102.914 -13284.3 GPRESSURE: 2178500 854.149 7.65897 -46.9074 -19.2785 1078.81 -160.944 -19.9249 82.4189 -1139.92 PRESSAVG: 2178500 759.8 -251.042 41.5748 -251.042 538.512 -25.7118 47.1303 -20.0434 -1283.13 GPRESSAVG: 2178500 767.6 -253.016 38.6625 -252.205 538.263 -7.57047 48.7123 -24.8539 -1290.41 ENERGY: 2178500 6428.1391 12224.2240 5015.4179 250.7659 -113319.9556 1307.0241 0.9662 0.0000 35256.5053 -52836.9131 308.8956 -88093.4184 -52654.7533 309.6521 -11746.6011 264.3470 454408.0992 5.0624 5.1501 SMD 2178600 -23.961 -2.83147 -15.3731 0 0 -71.9072 PRESSURE: 2178600 -11722.1 -289.665 -88.5171 -289.665 -12222.6 117.845 -66.9027 114.986 -13772.1 GPRESSURE: 2178600 569.109 -125.883 -186.694 -197.884 105.831 5.82143 -92.4908 87.7007 -1430.09 PRESSAVG: 2178600 809.095 -189.163 -5.16218 -189.163 476.031 -19.4463 12.4691 -18.4598 -1288.16 GPRESSAVG: 2178600 815.273 -199.073 -12.2355 -185.535 489.324 -22.9144 18.8359 -13.7308 -1288.56 ENERGY: 2178600 6400.2913 12298.0830 5043.9698 274.7190 -113124.9874 954.6250 1.2165 0.0000 35303.8599 -52848.2229 309.3105 -88152.0828 -52664.4745 309.1808 -12572.2775 -251.7177 455584.1441 -1.0122 5.3470 SMD 2178700 -24.5566 -3.26081 -15.2054 0 0 -83.6267 PRESSURE: 2178700 -11302.1 105.51 -123.146 105.51 -11902.5 -153.43 -123.084 -164.761 -13119.2 GPRESSURE: 2178700 1003.55 -127.989 25.3344 -136.635 305.703 -3.01071 -65.9351 9.62233 -980.156 PRESSAVG: 2178700 718.461 -253.46 -3.16217 -253.46 447.64 47.4531 12.9853 40.0243 -1148.28 GPRESSAVG: 2178700 724.605 -234.326 9.39946 -263.551 440.357 35.6477 4.82466 38.0352 -1140.8 ENERGY: 2178700 6395.7066 12266.6112 5025.7025 261.9997 -113295.6114 1173.7021 0.9014 0.0000 35280.9698 -52890.0181 309.1099 -88170.9879 -52701.4119 309.7689 -12107.9443 109.6990 454043.5084 5.9401 8.0532 SMD 2178800 -24.5083 -3.82439 -15.1819 0 0 -85.3251 PRESSURE: 2178800 -11563.1 93.8405 123.873 93.8405 -11902.7 -98.2065 118.119 -119.384 -13394.7 GPRESSURE: 2178800 903.358 -25.8414 82.8954 -64.8279 506.547 -23.8416 111.799 -16.9259 -1004.05 PRESSAVG: 2178800 765.666 -85.8231 90.6546 -85.8231 380.19 -100.721 85.6692 -116.031 -1059.34 GPRESSAVG: 2178800 760.596 -94.8152 90.5187 -79.1553 380.208 -88.0291 94.7086 -109.414 -1062.81 ENERGY: 2178800 6492.6846 12339.9470 5009.3249 225.9699 -113282.7132 953.2307 1.2955 0.0000 35286.8401 -52973.4206 309.1613 -88260.2607 -52788.8216 309.8722 -12286.8280 135.2863 453676.2541 28.8390 25.9963 SMD 2178900 -24.5866 -3.60169 -15.2338 0 0 -81.7907 PRESSURE: 2178900 -11935.9 -245.233 172.449 -245.233 -12447.5 117.913 179.867 108.586 -14305.2 GPRESSURE: 2178900 648.618 -227.854 -56.5321 -55.1085 51.1867 182.174 402.67 -54.3662 -1853.89 PRESSAVG: 2178900 668.707 -93.14 147.981 -93.14 449.361 -99.9797 150.924 -116.556 -1082 GPRESSAVG: 2178900 664.903 -104.959 136.133 -83.1177 441.156 -92.7611 154.989 -118.919 -1086.62 ENERGY: 2178900 6438.9494 12358.9773 5053.3204 242.3432 -112947.2816 834.8431 0.4254 0.0000 35112.8358 -52905.5871 307.6368 -88018.4229 -52712.8382 309.3337 -12896.2247 -384.6937 454680.7544 12.0227 6.4795 SMD 2179000 -24.4209 -3.46604 -15.0079 0 0 -97.557 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2179000 -11179 -569.967 99.2755 -569.967 -11455.2 -495.745 106.911 -506.118 -12757.9 GPRESSURE: 2179000 1015.87 -374.599 -43.7451 -327.564 664.291 -503.3 50.3619 -423.208 -755.86 PRESSAVG: 2179000 713.313 -146.986 138.753 -146.986 438.83 -41.0728 142.035 -48.4199 -1104.47 GPRESSAVG: 2179000 703.181 -131.706 144.161 -154.16 441.93 -49.7599 136.918 -62.4061 -1106.48 TIMING: 2179000 CPU: 50700.9, 0.0232082/step Wall: 50700.9, 0.0232082/step, 24.6329 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2179000 6360.4227 12262.5316 5016.2478 241.1540 -113180.5909 1052.8898 1.2307 0.0000 35395.1286 -52850.9858 310.1101 -88246.1143 -52664.6650 309.3245 -11797.3463 308.0994 454082.7157 15.8897 12.8753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2179000 WRITING COORDINATES TO DCD FILE AT STEP 2179000 WRITING COORDINATES TO RESTART FILE AT STEP 2179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2179000 FINISHED WRITING RESTART VELOCITIES SMD 2179100 -23.9256 -3.72112 -15.2182 0 0 -83.0121 PRESSURE: 2179100 -11090.4 -368.493 -113.277 -368.493 -12026.7 -221.393 -116.644 -231.984 -13313.7 GPRESSURE: 2179100 871.976 -343.959 20.5827 -349.509 -112.71 -42.5438 53.699 -64.3394 -1458.45 PRESSAVG: 2179100 720.499 -114.466 210.557 -114.466 336.111 -78.0634 213.601 -88.2518 -1080.39 GPRESSAVG: 2179100 721.72 -123.043 204.266 -113.887 331.646 -70.0442 213.141 -77.9216 -1081.75 ENERGY: 2179100 6421.1695 12286.5845 5070.1130 256.6653 -113206.2436 1030.4328 2.8229 0.0000 35296.8447 -52841.6110 309.2490 -88138.4557 -52650.1418 309.8496 -12143.5973 -233.0610 454709.7210 -7.9269 -9.4610 SMD 2179200 -24.3527 -3.39031 -15.7526 0 0 -45.9519 PRESSURE: 2179200 -11150.4 85.0675 220.052 85.0675 -12027.8 16.6288 214.296 -4.78648 -13488.4 GPRESSURE: 2179200 779.085 172.036 323.619 42.1304 263.447 -79.9135 302.511 -231.874 -1503.24 PRESSAVG: 2179200 755.278 -136.196 107.163 -136.196 243.134 -43.2292 102.252 -61.0101 -1059.42 GPRESSAVG: 2179200 764.528 -137.517 110.759 -139.345 241.075 -47.7836 92.055 -66.2318 -1046.4 ENERGY: 2179200 6395.1692 12324.6393 5084.2908 250.6635 -113026.7533 856.3909 2.2073 0.0000 35280.7152 -52832.6771 309.1077 -88113.3923 -52636.0851 309.1131 -12222.2060 -153.5691 455374.1377 -20.3345 -13.5987 SMD 2179300 -24.6877 -2.73024 -15.9395 0 0 -33.0404 PRESSURE: 2179300 -11035.7 -39.0524 -287.751 -39.0524 -11404.5 -311.521 -288.898 -326.747 -12942.8 GPRESSURE: 2179300 975.578 -83.824 -118.705 16.3572 909.797 -302.972 -38.3198 -309.834 -799.019 PRESSAVG: 2179300 759.69 -52.6122 -11.5308 -52.6122 417.37 -82.8098 -16.1666 -100.309 -1094.52 GPRESSAVG: 2179300 755.215 -44.5824 -8.65061 -47.772 429.474 -87.3672 -7.07496 -100.386 -1103.28 ENERGY: 2179300 6405.2977 12170.1008 5113.4381 230.4510 -113579.0236 1388.7044 1.0953 0.0000 35412.6113 -52857.3250 310.2633 -88269.9363 -52666.2287 308.9505 -11794.3339 362.1183 455025.3963 27.5122 27.1358 SMD 2179400 -24.2988 -1.90237 -16.12 0 0 -20.5677 PRESSURE: 2179400 -11347.2 -60.299 126.886 -60.299 -11289.7 -207.459 129.967 -223.787 -12986.7 GPRESSURE: 2179400 910.712 -151.392 74.8794 -227.885 775.239 -86.1669 138.991 -241.17 -882.44 PRESSAVG: 2179400 693.445 -12.4964 121.232 -12.4964 358.014 -12.6354 123.683 -27.2627 -1135.32 GPRESSAVG: 2179400 701.395 -17.4595 109.96 -19.2174 356.243 -10.3647 131.286 -23.3388 -1131.19 ENERGY: 2179400 6509.6805 12223.3705 5111.4194 245.5124 -113637.6199 1434.7613 0.7784 0.0000 35294.9174 -52817.1801 309.2321 -88112.0975 -52633.5794 310.0824 -11874.5490 267.8370 455361.8653 -27.9536 -24.5171 SMD 2179500 -24.6987 -2.0938 -15.6554 0 0 -52.9151 PRESSURE: 2179500 -12140.4 -130.826 378.898 -130.826 -11640.2 -329.577 406.709 -361.944 -13178.1 GPRESSURE: 2179500 355.36 -174.957 252.511 -218.611 550.41 -180.825 291.857 -284.066 -1094.95 PRESSAVG: 2179500 759.481 -143.175 52.8544 -143.175 461.666 -75.1036 61.3469 -96.5397 -1169.68 GPRESSAVG: 2179500 762.518 -145.268 63.523 -143.409 466.189 -71.1109 50.662 -97.2826 -1176.49 ENERGY: 2179500 6400.7283 12217.3012 5058.9093 268.8998 -113478.5452 1247.9337 1.9638 0.0000 35447.3197 -52835.4893 310.5674 -88282.8090 -52645.4681 309.7675 -12319.5815 -63.0601 454037.2195 17.1549 17.4073 SMD 2179600 -24.4235 -3.01129 -15.3604 0 0 -73.4836 PRESSURE: 2179600 -11516.3 -92.8687 201.76 -92.8687 -12124.4 9.61907 210.177 -3.42219 -13059.7 GPRESSURE: 2179600 768.429 -110.871 253.128 -122.898 385.945 49.8848 381.568 67.9929 -1015.04 PRESSAVG: 2179600 788.23 -39.0634 41.3456 -39.0634 333.542 -51.2665 55.0253 -68.0461 -1095.61 GPRESSAVG: 2179600 780.562 -27.1621 40.4585 -46.9843 333.31 -56.6815 57.4744 -72.3599 -1091.38 ENERGY: 2179600 6442.9929 12367.4092 5107.5944 260.3631 -113361.8795 1170.4288 1.2867 0.0000 35248.5023 -52763.3021 308.8255 -88011.8044 -52573.7533 309.9916 -12233.4727 46.4452 455123.4347 8.7217 7.4957 SMD 2179700 -24.1746 -3.9805 -16.1254 0 0 -20.399 PRESSURE: 2179700 -11466.4 190.021 121.34 190.021 -12035.9 -116.41 131.089 -125.432 -12995.5 GPRESSURE: 2179700 945.676 -32.301 307.622 164.551 694.315 6.77886 309.701 -93.4845 -779.325 PRESSAVG: 2179700 828.087 -93.5042 116.145 -93.5042 325.635 36.3002 126.963 25.4814 -1128.07 GPRESSAVG: 2179700 829.304 -102.877 115.745 -76.5113 333.763 40.9011 137.799 25.1907 -1135.06 ENERGY: 2179700 6479.4724 12180.7735 5047.8056 261.2114 -113740.8179 1411.6918 0.6871 0.0000 35556.4176 -52802.7586 311.5232 -88359.1762 -52614.1322 310.5316 -12165.9391 286.8886 454400.4716 8.5506 9.3359 SMD 2179800 -24.467 -4.3549 -16.4188 0 0 -0.0803133 PRESSURE: 2179800 -11363.3 125.47 -26.9792 125.47 -12101.3 -230.575 -13.5266 -239.399 -13252.3 GPRESSURE: 2179800 795.052 -78.3111 37.5331 -41.2144 151.291 -73.7578 102.601 -144.101 -1216.88 PRESSAVG: 2179800 819.303 -31.3468 131.291 -31.3468 286.352 -26.8537 142.84 -36.4375 -1133.6 GPRESSAVG: 2179800 813.163 -21.201 134.808 -43.2145 276.716 -23.3318 136.927 -30.2458 -1130.24 ENERGY: 2179800 6458.7702 12326.5437 5077.7689 265.5467 -113349.2512 1172.5770 0.7673 0.0000 35230.9200 -52816.3574 308.6714 -88047.2774 -52626.8677 309.4752 -12238.9455 -90.1809 455034.1882 -9.3139 -13.4541 SMD 2179900 -24.4518 -3.90651 -16.0407 0 0 -26.4233 PRESSURE: 2179900 -11654.9 56.7817 -57.9387 56.7817 -12120.2 83.4193 -70.1572 79.8675 -13408.8 GPRESSURE: 2179900 824.018 -146.56 193.273 -132.536 136.748 168.285 168.856 109.312 -1460.56 PRESSAVG: 2179900 836.513 53.9991 81.0822 53.9991 290.187 6.63492 81.7404 1.93726 -1116.26 GPRESSAVG: 2179900 843.926 40.6011 82.5581 61.5485 288.745 3.85342 80.23 -8.55011 -1120.7 ENERGY: 2179900 6522.0801 12270.3020 5056.8712 239.9235 -113685.9132 1443.9348 1.4123 0.0000 35297.2408 -52854.1484 309.2525 -88151.3893 -52669.3310 310.0716 -12394.6375 -166.5994 455451.6658 3.4812 3.9903 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2180000 -23.9498 -3.19994 -16.0192 0 0 -27.9856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2180000 -11417.1 60.9335 -100.76 60.9335 -12231.1 -64.0432 -92.0708 -70.7179 -13129.5 GPRESSURE: 2180000 846.953 -72.8589 123.862 132.648 80.1144 90.9345 186.019 73.2109 -1295.48 PRESSAVG: 2180000 885.573 18.9726 -9.21219 18.9726 336.837 36.1409 -9.76123 31.8076 -1162.06 GPRESSAVG: 2180000 889.785 26.2373 -3.18662 9.37123 337.311 25.2081 1.23036 41.2236 -1166.88 TIMING: 2180000 CPU: 50724.1, 0.0232629/step Wall: 50724.1, 0.0232629/step, 24.6845 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180000 6500.5355 12327.0717 5117.2310 246.2154 -113297.2022 1142.9779 1.6942 0.0000 35150.0877 -52811.3887 307.9632 -87961.4764 -52630.9344 309.7720 -12259.2236 -122.8038 456227.4052 20.1165 20.0721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2180000 WRITING COORDINATES TO DCD FILE AT STEP 2180000 WRITING COORDINATES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART VELOCITIES SMD 2180100 -23.9434 -2.28062 -15.9283 0 0 -34.3725 PRESSURE: 2180100 -11617.6 262.058 451.209 262.058 -12405.7 -316.848 445.07 -319.314 -12901.2 GPRESSURE: 2180100 799.756 84.9762 500.917 18.678 304.505 -115.683 397.113 21.5917 -1020.29 PRESSAVG: 2180100 836.641 -79.8037 102.328 -79.8037 265.046 -17.4531 104.222 -24.0225 -1175.52 GPRESSAVG: 2180100 836.588 -83.9921 93.2183 -68.2637 265.321 -2.32301 86.5573 -32.4937 -1165.94 ENERGY: 2180100 6430.7025 12268.3839 5110.6523 253.4823 -113649.9510 1381.4294 1.9914 0.0000 35427.4848 -52775.8244 310.3936 -88203.3092 -52585.4468 309.7833 -12308.1908 27.9899 454407.8417 -24.6102 -21.3428 SMD 2180200 -24.5017 -1.61382 -15.6873 0 0 -51.1838 PRESSURE: 2180200 -11238.7 -164.336 -140.502 -164.336 -11876.5 -232.757 -127.53 -251.529 -12565.8 GPRESSURE: 2180200 1099.44 -11.5262 -103.212 -85.345 552.723 -121.078 -50.9076 -172.094 -636.259 PRESSAVG: 2180200 893.986 13.8737 70.8353 13.8737 202.7 0.26893 65.1738 -2.94151 -1047.36 GPRESSAVG: 2180200 889.882 8.27781 65.8987 -0.143234 207.806 -13.3445 69.8545 0.798254 -1050.96 ENERGY: 2180200 6380.4791 12329.7309 5074.0417 256.3322 -113255.0377 1239.6514 1.3700 0.0000 35258.8027 -52714.6297 308.9157 -87973.4324 -52530.4565 309.8364 -11893.6628 338.6354 454564.0029 16.4411 15.5748 LDB: ============= START OF LOAD BALANCING ============== 50773.2 LDB: ============== END OF LOAD BALANCING =============== 50773.2 SMD 2180300 -24.0457 -2.06682 -15.4953 0 0 -64.5965 PRESSURE: 2180300 -11653.4 -39.9685 -275.575 -39.9685 -12296.5 28.6547 -276.373 15.3579 -13348.2 GPRESSURE: 2180300 626.257 106.772 -47.3584 -15.8917 182.859 164.873 -15.1135 108.045 -1364.56 PRESSAVG: 2180300 778.254 8.13707 -79.8704 8.13707 311.312 98.3548 -84.3235 89.2193 -1087 GPRESSAVG: 2180300 783.706 14.8108 -63.6518 16.4941 301.769 102.613 -80.1859 90.3112 -1081.93 ENERGY: 2180300 6484.4266 12254.7423 5082.6360 255.3648 -113291.3124 1151.4306 0.8534 0.0000 35403.2522 -52658.6064 310.1813 -88061.8586 -52472.2738 309.9935 -12432.7081 -185.1488 455509.6393 0.8561 1.1805 LDB: ============= START OF LOAD BALANCING ============== 50775.6 LDB: TIME 50775.6 LOAD: AVG 1.5304 MAX 1.58619 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24976 LDB: TIME 50775.6 LOAD: AVG 1.5304 MAX 1.58619 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24976 LDB: ============== END OF LOAD BALANCING =============== 50775.6 SMD 2180400 -24.0173 -2.87292 -15.3959 0 0 -71.5714 PRESSURE: 2180400 -11567.5 -330.953 -191.923 -330.953 -11863.6 -6.84857 -200.069 -17.3922 -13198.4 GPRESSURE: 2180400 784.353 -219.967 104.76 -318.61 593.493 13.7259 -241.785 5.02086 -1087.6 PRESSAVG: 2180400 820.428 8.12213 -16.1857 8.12213 283.745 -23.1529 -18.0477 -38.8038 -1028.83 GPRESSAVG: 2180400 813.827 -1.02835 -29.0387 3.67694 296.427 -17.709 -20.6383 -37.7902 -1032.01 ENERGY: 2180400 6434.6563 12302.0554 5078.1225 256.2005 -113306.7704 1133.6780 2.4710 0.0000 35498.4956 -52601.0911 311.0157 -88099.5867 -52415.3232 310.1113 -12209.8286 96.7489 455479.1290 25.1157 26.0812 SMD 2180500 -24.366 -3.33335 -15.5471 0 0 -61.1373 PRESSURE: 2180500 -12100.3 -252.559 -221.866 -252.559 -12275 117.278 -226.694 102.142 -13725.3 GPRESSURE: 2180500 420.216 -82.5924 -28.3138 -47.9987 264.886 69.2351 -166.185 40.2659 -1381.79 PRESSAVG: 2180500 777.068 -36.8867 -1.31566 -36.8867 315.469 -19.0123 -7.31765 -33.1771 -1052.06 GPRESSAVG: 2180500 773.764 -32.1228 2.38162 -29.0203 300.972 -28.7023 -4.26464 -29.3469 -1050.52 ENERGY: 2180500 6586.2099 12306.6408 5067.1489 263.4996 -113408.8613 1296.1587 2.0441 0.0000 35304.1779 -52582.9815 309.3132 -87887.1593 -52400.6485 310.2528 -12700.2026 -232.2293 455935.1173 13.4912 8.0710 SMD 2180600 -24.4918 -3.4802 -15.7374 0 0 -47.98 PRESSURE: 2180600 -11444.6 -271.798 170.866 -271.798 -11870.4 14.3057 155.811 9.74948 -13744.7 GPRESSURE: 2180600 673.208 -270.407 54.8141 -110.366 378.163 166.594 6.2913 105.768 -1743.5 PRESSAVG: 2180600 757.627 96.7165 155.062 96.7165 362.279 77.893 140.659 69.8797 -1010.04 GPRESSAVG: 2180600 760.979 103.081 148.076 87.2346 353.233 84.8843 133.905 64.0434 -1011.32 ENERGY: 2180600 6448.8688 12328.4604 5134.6006 234.9949 -113470.9916 1255.5271 1.9893 0.0000 35427.4483 -52639.1022 310.3933 -88066.5505 -52456.2078 310.3790 -12353.2295 -230.7113 456340.8149 36.6217 34.2960 SMD 2180700 -24.3091 -3.78671 -16.262 0 0 -11.6021 PRESSURE: 2180700 -11092.8 204.73 128.595 204.73 -11158.3 -212.276 118.561 -208.987 -12215.2 GPRESSURE: 2180700 1058.68 247.657 89.4351 203.093 776.777 -64.1767 16.5015 -134.362 -380.043 PRESSAVG: 2180700 762.507 -37.7478 138.406 -37.7478 278.355 28.0913 127.095 23.5511 -1062.57 GPRESSAVG: 2180700 769.267 -46.4562 135.795 -29.3301 289.141 22.9056 131.014 27.4488 -1072.14 ENERGY: 2180700 6444.7235 12279.7637 5054.4734 229.9600 -113787.7435 1677.2986 1.4720 0.0000 35474.5895 -52625.4627 310.8063 -88100.0522 -52436.7990 310.5041 -11488.7998 485.1395 454827.6318 -7.2354 -4.5767 SMD 2180800 -24.9357 -4.11618 -16.6877 0 -0 17.904 PRESSURE: 2180800 -11732.7 185.968 166.925 185.968 -12086.9 -118.817 160.572 -109.491 -13642.3 GPRESSURE: 2180800 406.859 70.3013 103.711 137.522 113.626 -103.651 -75.4953 -79.515 -1485.26 PRESSAVG: 2180800 714.706 127.574 109.485 127.574 276.987 -36.1853 102.269 -29.3783 -1009.59 GPRESSAVG: 2180800 708.565 127.899 118.603 128.213 284.023 -32.3783 97.4542 -30.6432 -997.977 ENERGY: 2180800 6387.9383 12384.7982 5077.4834 249.6117 -113478.5119 1199.9441 2.1233 0.0000 35553.2032 -52623.4097 311.4951 -88176.6128 -52425.6695 311.0866 -12487.2723 -321.5917 456339.1457 -5.9666 -1.7964 SMD 2180900 -25.1621 -4.47653 -16.9042 0 -0 32.8779 PRESSURE: 2180900 -11393.9 -13.1834 82.6929 -13.1834 -12176.6 -281.584 71.2926 -263.26 -13113 GPRESSURE: 2180900 891.326 -256.99 148.315 22.8321 37.992 -160.866 -91.3226 -33.5926 -933.333 PRESSAVG: 2180900 723.818 18.4728 25.3416 18.4728 290.662 -25.1084 19.0188 -14.179 -1032.67 GPRESSAVG: 2180900 729.597 18.6992 27.8559 17.8357 294.778 -21.882 28.1083 -11.3557 -1038.62 ENERGY: 2180900 6547.7893 12285.1600 5121.8361 253.5498 -113168.2500 1147.4604 2.8480 0.0000 35271.6473 -52537.9590 309.0282 -87809.6063 -52352.2598 310.8585 -12227.8455 -1.3383 456528.3390 -6.0633 -4.7477 SMD 2181000 -24.956 -4.27349 -17.1385 0 -0 49.0853 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2181000 -11868.3 292.889 21.6737 292.889 -11759.5 57.2399 12.5729 69.6541 -12715.2 GPRESSURE: 2181000 470.432 120.321 235.273 107.995 518.366 -182.518 -57.6556 38.8679 -748.822 PRESSAVG: 2181000 741.338 98.0406 17.1159 98.0406 289.76 -178.355 5.85862 -163.49 -942.229 GPRESSAVG: 2181000 745.418 96.4318 20.9023 92.8152 282.76 -177.934 2.45786 -167.573 -944.674 TIMING: 2181000 CPU: 50747.4, 0.0232748/step Wall: 50747.4, 0.0232748/step, 24.6907 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2181000 6469.5933 12489.2114 5080.9474 285.2033 -113554.4990 1200.7744 3.2045 0.0000 35448.3430 -52577.2218 310.5763 -88025.5648 -52383.1242 310.8672 -12114.3154 79.9920 455105.8869 29.6229 27.8349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2181000 WRITING COORDINATES TO DCD FILE AT STEP 2181000 WRITING COORDINATES TO RESTART FILE AT STEP 2181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2181000 FINISHED WRITING RESTART VELOCITIES SMD 2181100 -24.716 -4.21901 -16.7023 0 -0 18.714 PRESSURE: 2181100 -11476 132.064 59.727 132.064 -12780.3 -212.337 49.8071 -193.9 -12982.7 GPRESSURE: 2181100 594.038 45.7382 30.0915 171.258 380.968 -95.8384 -75.8379 245.076 -872.204 PRESSAVG: 2181100 741.557 55.6798 -18.5805 55.6798 266.518 -133.448 -28.1422 -115.604 -1043.03 GPRESSAVG: 2181100 729.606 60.4612 -21.335 53.9278 267.286 -130.021 -25.6012 -112.778 -1035.57 ENERGY: 2181100 6512.3070 12276.1089 5079.9899 266.4667 -113213.2955 1071.1082 2.2813 0.0000 35339.1234 -52665.9102 309.6194 -88005.0336 -52480.4618 310.3634 -12412.9639 34.2671 456001.7243 -11.6528 -12.8914 SMD 2181200 -24.7215 -3.55636 -16.9578 0 -0 36.3964 PRESSURE: 2181200 -11574.4 347.181 21.4822 347.181 -12616.1 -242.438 22.4615 -232.006 -13582.9 GPRESSURE: 2181200 572.134 260.984 9.89592 194.703 112.272 137.708 253.855 61.8467 -1591.57 PRESSAVG: 2181200 827.428 112.822 89.6541 112.822 261.315 -90.2934 87.2956 -77.1805 -1009.89 GPRESSAVG: 2181200 820.166 117.108 90.8259 114.342 264.477 -96.5484 82.3126 -65.7399 -1010.56 ENERGY: 2181200 6578.0823 12308.7129 5056.3885 262.1987 -113178.6531 1018.5938 2.0940 0.0000 35277.6416 -52674.9414 309.0808 -87952.5830 -52486.5277 310.8389 -12591.0968 -302.3874 456610.5138 26.2844 24.6957 SMD 2181300 -24.0002 -2.82542 -17.4516 0 -0 70.6291 PRESSURE: 2181300 -11421.5 -128.576 -170.857 -128.576 -12518.6 -113.775 -177.336 -107.797 -13372 GPRESSURE: 2181300 661.843 -19.4272 102.642 -258.837 -19.9301 -131.927 -155.506 76.1556 -1372.67 PRESSAVG: 2181300 853.042 68.4859 55.208 68.4859 202.169 -72.7364 50.4005 -64.1476 -1073.18 GPRESSAVG: 2181300 863.569 61.7662 45.4699 68.1926 202.432 -77.2404 56.4017 -72.6571 -1083.31 ENERGY: 2181300 6486.8379 12299.0216 5070.1419 265.7747 -113558.1255 1208.9984 1.4434 0.0000 35551.3751 -52674.5326 311.4790 -88225.9077 -52486.9673 311.0314 -12437.3653 -243.5840 455592.1528 -5.9895 -5.7711 SMD 2181400 -24.067 -2.58786 -17.7545 0 -0 91.6049 PRESSURE: 2181400 -11230.2 -74.2024 -425.396 -74.2024 -12488.9 -182.411 -437.241 -171.9 -12974.3 GPRESSURE: 2181400 957.899 -278.736 -128.657 -198.901 -101.466 21.0204 -209.746 11.3919 -1141.81 PRESSAVG: 2181400 840.007 40.765 70.4921 40.765 296.418 -65.9594 61.796 -57.9308 -1101.55 GPRESSAVG: 2181400 843.95 42.6311 68.8107 43.2071 293.169 -65.0886 49.6051 -50.8795 -1092.43 ENERGY: 2181400 6483.5289 12270.0168 5045.4822 244.9507 -113284.1162 1072.1420 0.9897 0.0000 35509.6407 -52657.3652 311.1134 -88167.0059 -52466.9618 310.7780 -12231.1391 -95.1250 455845.5762 11.6244 14.8977 SMD 2181500 -24.536 -2.61856 -17.6705 0 -0 85.7005 PRESSURE: 2181500 -11195.3 292.821 -157.691 292.821 -12281.1 -269.03 -166.605 -258.433 -13121.7 GPRESSURE: 2181500 1043.56 23.6327 -110.641 209.473 41.7751 -35.4695 97.7192 91.4037 -997.227 PRESSAVG: 2181500 945.979 59.6085 84.6019 59.6085 154.048 -92.2674 73.3807 -80.4002 -1068.86 GPRESSAVG: 2181500 944.612 60.2014 83.2359 50.312 156.338 -92.2504 78.3115 -73.0073 -1069.43 ENERGY: 2181500 6520.7709 12308.2479 5102.9101 249.4323 -113332.5479 1262.2953 0.9242 0.0000 35250.4986 -52637.4686 308.8429 -87887.9672 -52457.2036 309.9353 -12199.3656 29.3692 456213.7616 10.3880 10.5082 SMD 2181600 -25.0693 -2.89679 -17.6749 0 -0 85.9417 PRESSURE: 2181600 -11336 300.376 137.563 300.376 -11978.7 -633.482 128.203 -628.375 -13142.3 GPRESSURE: 2181600 881.091 235.842 28.083 158.891 252.738 -221.056 118.748 -234.093 -863.703 PRESSAVG: 2181600 866.467 46.5048 -49.3089 46.5048 235.987 -115.292 -62.971 -105.212 -1153.4 GPRESSAVG: 2181600 861.774 39.7452 -41.7108 63.3836 233.381 -103.734 -51.2647 -117.195 -1152.14 ENERGY: 2181600 6492.3476 12441.0741 5028.7310 224.2038 -113642.1440 1417.7005 1.8745 0.0000 35393.0924 -52643.1202 310.0923 -88036.2126 -52461.6458 311.1089 -12152.3377 90.0419 456029.5205 -16.9815 -18.9937 SMD 2181700 -25.2391 -3.31803 -17.5317 0 -0 75.9203 PRESSURE: 2181700 -11773.7 392.227 320.681 392.227 -11856.5 -148.639 307.717 -139.368 -13220.4 GPRESSURE: 2181700 469.796 23.654 262.816 225.084 328.434 90.821 231.541 -7.92901 -893.593 PRESSAVG: 2181700 836.52 37.2626 69.6424 37.2626 310.46 -43.2643 67.2853 -40.1218 -1123.33 GPRESSAVG: 2181700 842.237 42.5676 58.0417 26.4393 307.895 -49.5425 54.4546 -34.3467 -1127.35 ENERGY: 2181700 6359.1522 12401.3838 5074.5358 234.8473 -113266.9183 1137.7150 1.6193 0.0000 35457.4234 -52600.2414 310.6559 -88057.6648 -52406.7168 310.6011 -12283.5468 -31.7880 456588.1254 7.8831 7.5929 SMD 2181800 -25.1773 -3.41415 -17.4735 0 -0 71.8069 PRESSURE: 2181800 -11981 -174.815 506.487 -174.815 -11786 59.0906 495.989 65.0035 -13490.4 GPRESSURE: 2181800 496.604 -47.2479 298.913 -18.7173 317.716 209.989 379.132 0.619687 -1418.7 PRESSAVG: 2181800 725.507 9.91554 98.3943 9.91554 363.068 -4.69571 85.4606 0.573515 -1175.66 GPRESSAVG: 2181800 718.801 22.3701 106.999 8.96099 371.076 -1.52698 89.3057 -4.42668 -1174.12 ENERGY: 2181800 6475.7652 12287.2416 5123.2665 251.2177 -113264.4999 1226.1993 1.7906 0.0000 35339.5418 -52559.4771 309.6231 -87899.0189 -52369.3169 310.8022 -12419.1379 -201.4587 455386.3395 -29.0278 -28.0810 SMD 2181900 -25.2646 -3.4672 -17.2182 0 -0 53.9993 PRESSURE: 2181900 -11594.1 42.6854 450.638 42.6854 -12319.7 125.545 427.009 123.842 -12996.5 GPRESSURE: 2181900 609.352 1.47157 413.551 158.783 -2.45071 143.563 153.332 185.962 -1066.2 PRESSAVG: 2181900 844.76 22.4157 137.627 22.4157 279.083 35.7906 118.465 37.2772 -1006.68 GPRESSAVG: 2181900 845.852 11.277 138.279 31.937 277.917 22.8402 112.581 30.0839 -1005.65 ENERGY: 2181900 6472.2764 12348.6186 5057.2205 249.0823 -113357.3702 1248.5002 2.8614 0.0000 35417.5235 -52561.2873 310.3063 -87978.8108 -52374.2427 310.9267 -12303.4487 -153.1001 456154.6902 39.0538 39.3743 SMD 2182000 -24.9239 -3.72881 -17.0475 0 -0 42.0727 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2182000 -10952.5 49.5744 332.909 49.5744 -12051 25.5191 319.746 28.7522 -13045.5 GPRESSURE: 2182000 910.485 32.9441 420.903 143.096 157.124 181.781 155.986 205.595 -1048.42 PRESSAVG: 2182000 876.056 108.343 98.7035 108.343 203.643 -83.9754 79.5869 -83.3382 -1083 GPRESSAVG: 2182000 875.537 109.841 103.702 88.2439 200.113 -77.475 80.2028 -76.1494 -1076.68 TIMING: 2182000 CPU: 50770.8, 0.0233505/step Wall: 50770.8, 0.0233505/step, 24.7645 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2182000 6392.6187 12291.0564 5056.3247 244.5476 -113087.2489 1077.3743 2.1225 0.0000 35438.8325 -52584.3722 310.4930 -88023.2047 -52394.0418 310.3790 -12016.3477 6.3962 456881.8345 -1.1008 -0.3448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2182000 WRITING COORDINATES TO DCD FILE AT STEP 2182000 WRITING COORDINATES TO RESTART FILE AT STEP 2182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2182000 FINISHED WRITING RESTART VELOCITIES SMD 2182100 -24.5603 -3.76763 -17.0552 0 -0 42.5318 PRESSURE: 2182100 -11450 -6.05205 453.141 -6.05205 -11787.2 150.089 432.661 147.07 -12978.6 GPRESSURE: 2182100 795.677 -75.5907 343.166 -12.6501 270.396 99.5379 29.0766 133.725 -849.331 PRESSAVG: 2182100 841.913 -30.1978 51.6561 -30.1978 197.272 61.2571 35.1207 57.0819 -1030.43 GPRESSAVG: 2182100 844.969 -24.7657 52.5875 -12.0236 203.024 62.1901 24.7254 62.1409 -1036.34 ENERGY: 2182100 6483.5466 12336.8781 5058.7982 253.6635 -113437.9399 1366.9646 1.3923 0.0000 35385.3019 -52551.3946 310.0240 -87936.6966 -52372.2859 310.4681 -12071.9501 72.2472 456261.9727 2.9166 3.8857 SMD 2182200 -24.4941 -3.78857 -16.8608 0 -0 28.9577 PRESSURE: 2182200 -10944.6 -134.728 228.16 -134.728 -11905.5 25.843 207.708 26.6613 -13202.9 GPRESSURE: 2182200 992.708 -228.328 116.752 -168.009 280.483 -64.9224 241.728 -53.8848 -932.023 PRESSAVG: 2182200 746.439 -58.7769 62.2913 -58.7769 371.038 -78.6149 43.144 -80.5661 -1160.12 GPRESSAVG: 2182200 745.108 -68.1696 70.4061 -71.527 358.771 -75.498 55.905 -79.7664 -1159.8 ENERGY: 2182200 6380.7528 12425.1764 5041.8466 252.4909 -113536.6790 1456.9550 0.8333 0.0000 35540.1006 -52438.5236 311.3803 -87978.6241 -52247.7605 310.9852 -12017.6493 113.7225 455773.6210 -14.2152 -18.6412 SMD 2182300 -24.8141 -3.77234 -16.5118 0 -0 4.64307 PRESSURE: 2182300 -11197 114.761 -264.661 114.761 -11367.9 -354.498 -288.384 -358.817 -13500.9 GPRESSURE: 2182300 783.272 98.7751 -5.12868 5.00337 568.491 -36.9072 244.478 -220.428 -1123.69 PRESSAVG: 2182300 789.986 -21.308 -43.8414 -21.308 316.448 48.8447 -64.4396 47.0234 -1138 GPRESSAVG: 2182300 784.006 -11.3339 -44.4862 -18.447 323.482 51.5323 -65.4802 42.199 -1143.03 ENERGY: 2182300 6327.1258 12446.4957 5074.9815 254.8220 -112835.1233 1031.9103 1.0797 0.0000 35248.4058 -52450.3025 308.8246 -87698.7083 -52262.0624 310.5800 -12021.9079 76.0240 456730.4118 -10.5214 -11.8477 SMD 2182400 -25.0304 -2.86518 -16.5498 0 -0 7.20879 PRESSURE: 2182400 -11724.6 -168.93 76.6813 -168.93 -12078 -167.611 53.4355 -175.475 -13235 GPRESSURE: 2182400 426.546 -324.945 166.377 -167.051 179.14 -141.299 223.093 -66.952 -1067.72 PRESSAVG: 2182400 664.324 -53.2918 88.415 -53.2918 417.32 -43.1083 60.7956 -48.2931 -1060.97 GPRESSAVG: 2182400 672.972 -59.7166 78.535 -52.7845 421.545 -39.7663 74.7396 -53.6812 -1060.26 ENERGY: 2182400 6509.3613 12412.1876 5110.6406 266.2175 -112930.8385 1079.2866 1.8955 0.0000 35168.5970 -52382.6524 308.1254 -87551.2494 -52205.6884 310.0631 -12345.8847 -154.0126 456257.5376 6.8914 11.4196 SMD 2182500 -24.8183 -2.50347 -16.6386 0 -0 13.3131 PRESSURE: 2182500 -11625.8 137.472 -138.357 137.472 -12535 -154.166 -165.492 -159.578 -13080.5 GPRESSURE: 2182500 694.62 -68.5022 -16.1531 -68.6458 194.179 -34.1063 143.048 16.9819 -1027.92 PRESSAVG: 2182500 704.975 -115.634 -17.1918 -115.634 424.927 -6.9641 -46.8476 -8.29866 -1161.27 GPRESSAVG: 2182500 707.662 -117.963 -11.0076 -114.481 426.347 -21.2451 -58.198 3.6053 -1155.42 ENERGY: 2182500 6483.0308 12330.6269 5035.9534 263.7565 -113178.9131 1254.4352 1.7311 0.0000 35365.4063 -52443.9729 309.8497 -87809.3792 -52254.9262 310.8316 -12413.8022 -46.3722 455694.9589 -10.4573 -7.1368 SMD 2182600 -24.6819 -2.44417 -16.8559 0 -0 28.3378 PRESSURE: 2182600 -11652.1 120.867 -180.145 120.867 -11951 -507.212 -207.653 -511.042 -13335 GPRESSURE: 2182600 762.915 76.4025 -42.5671 -5.12653 430.318 -170.44 22.9241 -369.712 -1105.11 PRESSAVG: 2182600 790.444 40.4395 -2.0248 40.4395 405.902 -40.8715 -27.2945 -45.0761 -1135.57 GPRESSAVG: 2182600 792.083 43.6812 -3.36474 39.8344 399.939 -32.3989 -20.0591 -49.4124 -1134.36 ENERGY: 2182600 6416.2697 12413.9473 5055.1983 242.4982 -112888.0480 1049.6902 1.3688 0.0000 35236.1947 -52472.8807 308.7176 -87709.0755 -52286.5966 310.3853 -12312.7014 29.3735 455814.8926 20.2596 19.2190 SMD 2182700 -24.7239 -2.67848 -16.7942 0 -0 23.9813 PRESSURE: 2182700 -11715.4 -73.1389 -247.165 -73.1389 -11476.6 -287.292 -280.168 -293.877 -12965.1 GPRESSURE: 2182700 723.151 -136.653 -70.2098 -24.3971 721.962 -26.4962 -147.438 -125.066 -956.156 PRESSAVG: 2182700 639.437 -39.1268 113.591 -39.1268 356.452 5.22402 87.7546 -0.764037 -1061.55 GPRESSAVG: 2182700 630.624 -43.9609 111.907 -33.2342 352.119 4.56349 79.5742 -6.99012 -1065.38 ENERGY: 2182700 6431.7700 12442.8200 5031.9248 258.3825 -113082.5981 1008.4414 1.9210 0.0000 35473.5237 -52433.8147 310.7970 -87907.3384 -52250.5116 311.1790 -12052.3528 162.9857 454279.6226 -21.8877 -27.5457 SMD 2182800 -24.2302 -3.2561 -16.3929 0 0 -3.96807 PRESSURE: 2182800 -11676.1 236.221 -60.2077 236.221 -11942.7 -190.867 -85.8533 -200.535 -13517.6 GPRESSURE: 2182800 568.636 71.0329 72.2427 181.313 246.828 -43.6174 -53.2231 -255.789 -1324.74 PRESSAVG: 2182800 713.713 -24.828 -7.37018 -24.828 392.756 -29.0194 -38.8441 -38.4411 -1100.3 GPRESSAVG: 2182800 712.782 -18.8765 -12.1571 -30.4361 397.168 -26.4453 -51.3748 -29.7934 -1103.76 ENERGY: 2182800 6368.5658 12413.7511 5042.7767 233.3713 -113271.2680 1188.8428 2.0766 0.0000 35592.5799 -52429.3037 311.8400 -88021.8836 -52248.9630 311.6186 -12378.8298 -169.7596 454214.8515 2.0552 2.0649 SMD 2182900 -23.7738 -3.61117 -16.1293 0 0 -22.3545 PRESSURE: 2182900 -11845.3 288.858 215.144 288.858 -11769.3 -82.7571 200.113 -81.3851 -13550.7 GPRESSURE: 2182900 357.933 115.901 74.7179 174.383 116.076 52.7988 65.8189 -30.3656 -1315.22 PRESSAVG: 2182900 608.633 -51.3902 77.4608 -51.3902 468.986 99.0258 59.0928 96.1096 -1059.93 GPRESSAVG: 2182900 615.023 -50.6696 75.3645 -56.8221 467.439 106.814 75.5791 91.3583 -1058.23 ENERGY: 2182900 6426.9266 12355.3458 5147.1088 263.6543 -113137.8861 1040.8167 1.0646 0.0000 35442.5405 -52460.4287 310.5255 -87902.9692 -52275.3453 311.2175 -12388.4439 -280.4051 454122.3629 5.8971 8.0783 SMD 2183000 -24.4429 -3.72898 -16.0633 0 0 -27.0089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2183000 -11184.4 -96.1771 -229.8 -96.1771 -11611.3 -35.2524 -233.266 -37.4701 -13491.4 GPRESSURE: 2183000 879.61 -220.971 -231.322 -157.032 558.47 93.4543 -122.889 -2.98796 -953.622 PRESSAVG: 2183000 563.599 -18.7894 -10.1006 -18.7894 440.515 53.5706 -20.3307 53.0644 -983.774 GPRESSAVG: 2183000 561.744 -10.5205 -0.228027 -7.4826 441.953 41.9914 -17.6357 57.6122 -981.955 TIMING: 2183000 CPU: 50793.9, 0.0231039/step Wall: 50793.9, 0.0231039/step, 24.4966 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2183000 6379.0222 12451.6018 5014.9962 258.0639 -113422.8977 1277.8287 0.5951 0.0000 35543.4430 -52497.3468 311.4095 -88040.7898 -52310.7389 311.0175 -12095.6676 161.4860 454056.2710 6.7802 7.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2183000 WRITING COORDINATES TO DCD FILE AT STEP 2183000 WRITING COORDINATES TO RESTART FILE AT STEP 2183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2183000 FINISHED WRITING RESTART VELOCITIES SMD 2183100 -24.2534 -3.80708 -16.7724 0 -0 22.1924 PRESSURE: 2183100 -11327.6 344.011 268.743 344.011 -11199.1 -126.304 264.632 -128.803 -14038.7 GPRESSURE: 2183100 1008.93 199.929 331.033 194.639 671.375 6.41292 118.936 -50.9023 -1432.2 PRESSAVG: 2183100 833.405 -7.1176 40.1776 -7.1176 393.269 -5.28536 35.4363 -8.10872 -1203.13 GPRESSAVG: 2183100 835.289 -25.7362 39.4233 -9.07082 390.063 -5.56053 36.1447 -9.44699 -1205.58 ENERGY: 2183100 6397.3748 12477.9067 5040.0294 258.0161 -113327.4838 1262.2637 0.4889 0.0000 35354.1539 -52537.2502 309.7511 -87891.4041 -52353.0943 311.5320 -12188.4753 82.7016 454878.3739 7.8467 6.5906 SMD 2183200 -24.4647 -3.99431 -16.9503 0 -0 34.481 PRESSURE: 2183200 -10987.3 -40.8206 237.004 -40.8206 -11614.3 -320.107 217.991 -318.651 -13328.2 GPRESSURE: 2183200 896.889 44.3475 -8.96633 126.94 698.987 -133.971 -47.4298 -167.187 -1173.06 PRESSAVG: 2183200 782.362 -9.51578 88.5367 -9.51578 424.521 -52.3946 78.4409 -55.1844 -1099.16 GPRESSAVG: 2183200 781.825 -12.2038 83.5244 -6.57542 426.51 -42.4322 74.3578 -56.492 -1097.82 ENERGY: 2183200 6400.6212 12478.5095 5061.2409 256.0509 -113064.0040 1088.6714 1.4753 0.0000 35305.0555 -52472.3793 309.3209 -87777.4349 -52284.2804 310.8815 -11976.6240 140.9402 455086.6753 35.9063 36.8380 SMD 2183300 -24.4566 -3.44551 -16.4812 0 -0 1.81751 PRESSURE: 2183300 -10660.4 -232.593 421.002 -232.593 -11825.7 -147.936 405.319 -139.593 -13369.4 GPRESSURE: 2183300 1499.98 -153.267 259.834 -89.9167 254.405 -21.752 77.5109 -57.0169 -1044 PRESSAVG: 2183300 772.564 -42.7705 60.9963 -42.7705 393.855 -36.3447 44.8918 -30.5569 -1192.31 GPRESSAVG: 2183300 763.18 -36.5287 69.8715 -48.2773 397.755 -39.0611 42.5668 -35.6678 -1190.02 ENERGY: 2183300 6413.9564 12296.5734 5060.6519 246.8560 -113143.9181 1173.2681 1.7970 0.0000 35480.3076 -52470.5076 310.8564 -87950.8152 -52282.6295 310.5915 -11951.8104 236.7952 455504.8846 -8.6321 -9.6935 SMD 2183400 -24.2493 -3.06334 -16.1547 0 0 -20.9345 PRESSURE: 2183400 -11645 65.888 -337.247 65.888 -11488.5 35.0522 -352.328 38.6221 -13263.8 GPRESSURE: 2183400 719.707 252.509 -130.075 132.916 536.185 304.107 -235.569 212.88 -1033.6 PRESSAVG: 2183400 775.696 -81.2374 118.131 -81.2374 374.225 -27.3808 101.971 -18.0613 -1174.4 GPRESSAVG: 2183400 778.757 -67.8474 112.887 -80.6215 375.648 -36.6384 113.533 -7.84955 -1179.29 ENERGY: 2183400 6416.8334 12361.2935 5077.1997 243.0069 -113023.0073 1122.8056 1.4451 0.0000 35278.8192 -52521.6038 309.0911 -87800.4230 -52334.9788 310.6553 -12132.4476 74.0978 455178.8596 -8.1607 -8.2952 SMD 2183500 -23.8409 -3.08427 -15.6753 0 0 -54.3098 PRESSURE: 2183500 -10995 -57.2272 138.266 -57.2272 -11733 63.7607 119.256 67.0988 -14006.5 GPRESSURE: 2183500 840.927 -18.1849 145.65 -50.459 231.347 13.1859 200.675 116.732 -1673.88 PRESSAVG: 2183500 839.437 -30.4656 -35.8511 -30.4656 332.893 57.7146 -51.0094 61.9492 -1143.78 GPRESSAVG: 2183500 838.389 -50.5139 -32.8492 -29.4946 327.222 64.9145 -56.3272 54.4908 -1145.36 ENERGY: 2183500 6435.0709 12278.6091 5041.2943 254.8288 -113111.9358 1139.8766 1.7549 0.0000 35515.6023 -52444.8989 311.1656 -87960.5013 -52255.6125 310.1620 -12244.8433 -200.5365 456170.3174 9.5156 6.7489 SMD 2183600 -23.4369 -3.3279 -15.6327 0 0 -57.3402 PRESSURE: 2183600 -11020.4 223.94 -168.125 223.94 -11909.1 405.963 -186.772 415.854 -12932.9 GPRESSURE: 2183600 1062.55 213.403 -10.2989 190.531 363.476 130.885 -333.109 360.545 -829.806 PRESSAVG: 2183600 803.692 -28.2792 -62.835 -28.2792 290.254 47.5342 -84.2304 54.0218 -1154.86 GPRESSAVG: 2183600 805.363 -23.4686 -69.58 -31.4716 296.662 42.0757 -84.6619 47.7308 -1160.99 ENERGY: 2183600 6546.6575 12333.6720 5089.9182 241.5603 -113194.0473 1282.3708 1.9296 0.0000 35290.6235 -52407.3154 309.1945 -87697.9389 -52221.6697 310.9259 -11954.1280 198.7383 454905.2313 -20.3035 -19.6566 SMD 2183700 -23.1764 -3.73803 -15.9534 0 0 -35.1264 PRESSURE: 2183700 -11241.3 -255.464 -127.309 -255.464 -12072.1 -90.2366 -133.088 -82.3431 -13017.2 GPRESSURE: 2183700 1005.02 -232.403 146.809 -106.273 377.631 34.6811 36.6905 -91.1088 -740.268 PRESSAVG: 2183700 822.484 -7.29423 -12.3706 -7.29424 280.035 84.0786 -21.4842 94.1882 -1126.55 GPRESSAVG: 2183700 833.774 0.371388 -7.59927 -11.2335 277.948 93.2126 -20.1891 100.913 -1115.36 ENERGY: 2183700 6493.6110 12393.5274 5035.2134 265.5916 -113496.3048 1377.4466 0.8294 0.0000 35510.1229 -52419.9625 311.1176 -87930.0854 -52239.4183 310.8256 -12110.1926 214.1290 454380.6855 -8.0115 -1.2132 SMD 2183800 -23.5604 -4.28733 -16.6689 0 -0 14.5137 PRESSURE: 2183800 -11051.4 -354.568 -697.632 -354.568 -12305.3 61.4076 -712.267 57.8419 -13380.7 GPRESSURE: 2183800 944.452 -319.129 -463.186 -114.929 215.696 43.2974 -558.398 172.843 -1221.78 PRESSAVG: 2183800 840.336 2.73645 -67.1622 2.73645 327.829 -21.7526 -75.8671 -21.0789 -1124.63 GPRESSAVG: 2183800 828.984 -3.55404 -69.3883 7.65708 328.422 -25.6139 -82.626 -22.9751 -1129.57 ENERGY: 2183800 6539.7897 12350.8357 5056.5031 239.3524 -113257.5486 1116.9595 0.7369 0.0000 35692.5574 -52260.8138 312.7160 -87953.3713 -52074.3946 311.4249 -12245.8308 -20.5449 454745.4072 14.5127 9.2791 SMD 2183900 -23.8037 -5.03464 -17.0933 0 -0 43.932 PRESSURE: 2183900 -11370 176.33 161.023 176.33 -12935.3 -92.473 149.369 -97.2044 -13605.6 GPRESSURE: 2183900 618.083 144.602 88.772 0.307241 -460.722 -121.724 28.8007 -69.786 -1870.16 PRESSAVG: 2183900 812.463 -50.7986 27.2308 -50.7986 277.999 16.3281 14.0313 13.5318 -1053.52 GPRESSAVG: 2183900 810.457 -36.4072 33.1692 -58.5821 272.374 15.2953 11.4027 9.43689 -1054.24 ENERGY: 2183900 6575.3287 12401.9646 5075.3073 227.5233 -113087.0350 984.6628 0.7382 0.0000 35547.1011 -52274.4091 311.4416 -87821.5102 -52094.4026 311.8110 -12636.9641 -570.9325 454782.5245 12.3147 9.5305 SMD 2184000 -24.024 -4.23369 -17.2586 0 -0 55.3455 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2184000 -11263.4 244.364 27.1148 244.364 -12079.9 -18.0786 24.395 -15.5089 -13098.4 GPRESSURE: 2184000 792.415 114.358 39.0327 160.209 412.859 -59.3351 24.4881 75.452 -1298.61 PRESSAVG: 2184000 799.766 -94.6591 -15.9055 -94.6591 258.543 5.51465 -23.6669 4.92492 -1111.36 GPRESSAVG: 2184000 807.735 -116.42 -11.8738 -85.9757 257.056 6.59374 -17.2613 3.98046 -1114.73 TIMING: 2184000 CPU: 50817, 0.023164/step Wall: 50817, 0.023164/step, 24.5538 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2184000 6544.6336 12416.5743 5087.3924 248.9836 -113170.1741 1162.9935 0.8602 0.0000 35437.8591 -52270.8774 310.4845 -87708.7365 -52078.5421 312.3333 -12147.2010 -31.1135 455877.5870 -17.6821 -16.6460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2184000 WRITING COORDINATES TO DCD FILE AT STEP 2184000 WRITING COORDINATES TO RESTART FILE AT STEP 2184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2184000 FINISHED WRITING RESTART VELOCITIES SMD 2184100 -24.1506 -3.26491 -15.7712 0 0 -48.0671 PRESSURE: 2184100 -11091.1 202.509 -171.859 202.509 -11685.1 -229.158 -179.585 -225.12 -12794.2 GPRESSURE: 2184100 886.459 66.802 -14.2702 103.446 573.93 -148.183 -268.841 -19.0654 -904.043 PRESSAVG: 2184100 898.122 32.7709 44.7391 32.7709 196.416 -34.2459 41.8962 -30.2355 -1085.52 GPRESSAVG: 2184100 889.968 33.1692 40.9388 32.2567 206.622 -45.5223 35.923 -18.0207 -1070.28 ENERGY: 2184100 6535.7268 12506.7788 5054.5899 239.7714 -113588.6400 1439.7867 1.7862 0.0000 35470.9945 -52339.2057 310.7748 -87810.2002 -52149.3867 311.5224 -11856.7935 185.4484 454585.8451 3.0066 8.7690 SMD 2184200 -24.1805 -2.56186 -14.3036 0 0 -150.1 PRESSURE: 2184200 -11654.3 289.586 -72.5505 289.586 -12410 325.547 -71.5598 326.342 -13556.3 GPRESSURE: 2184200 572.304 186.577 22.3106 64.3254 -277.459 156.059 90.66 170.829 -1539.2 PRESSAVG: 2184200 923.287 96.8704 -34.2301 96.8704 247.588 14.8032 -33.4317 15.2895 -1298.81 GPRESSAVG: 2184200 922.697 114.02 -46.781 90.6517 243.934 23.6168 -31.8118 3.52991 -1302.13 ENERGY: 2184200 6542.2340 12473.6416 5022.0960 256.7821 -113068.4252 955.1650 1.8732 0.0000 35331.1748 -52485.4585 309.5498 -87816.6333 -52298.1385 310.8958 -12540.1739 -414.7844 456261.4433 -42.6442 -45.1676 LDB: ============= START OF LOAD BALANCING ============== 50866.1 LDB: ============== END OF LOAD BALANCING =============== 50866.1 SMD 2184300 -24.6272 -3.32287 -14.3926 0 0 -143.985 PRESSURE: 2184300 -11913.2 -50.225 166.288 -50.225 -11952.4 387.278 159.296 382.169 -12759.9 GPRESSURE: 2184300 713.99 -67.3224 2.31953 65.3442 377.611 137.93 166.029 177.919 -674.175 PRESSAVG: 2184300 765.294 54.4499 13.081 54.4499 217.006 178.291 8.83953 178.586 -988.135 GPRESSAVG: 2184300 770.208 52.3167 30.0567 65.9219 219.412 181.654 9.33372 185.861 -995.027 ENERGY: 2184300 6525.3739 12350.8429 4994.6106 219.2803 -113104.9291 1081.3314 0.9585 0.0000 35394.7209 -52537.8107 310.1065 -87932.5315 -52359.7786 310.7527 -12208.4915 139.1421 455452.7688 -1.9450 -1.8026 LDB: ============= START OF LOAD BALANCING ============== 50868.4 LDB: TIME 50868.4 LOAD: AVG 1.54602 MAX 1.59411 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26255 LDB: TIME 50868.4 LOAD: AVG 1.54602 MAX 1.59411 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26255 LDB: ============== END OF LOAD BALANCING =============== 50868.4 SMD 2184400 -24.8181 -4.26651 -14.8974 0 0 -108.986 PRESSURE: 2184400 -12101.9 112.585 58.8113 112.585 -12228.1 11.1473 52.4489 16.8269 -13752.7 GPRESSURE: 2184400 455.514 176.142 -102.244 86.0936 -104.077 -26.7967 -356.179 96.8285 -1410.95 PRESSAVG: 2184400 655.497 1.33829 -38.0448 1.33829 447.557 130.73 -47.5559 130.843 -1096 GPRESSAVG: 2184400 652.239 -5.72992 -47.388 -11.0489 442.818 124.042 -40.3293 125.49 -1094.48 ENERGY: 2184400 6502.5425 12357.9932 5010.4623 244.3062 -113453.5460 1207.4505 1.3135 0.0000 35456.2678 -52673.2100 310.6458 -88129.4778 -52488.2904 311.7518 -12694.2127 -353.1705 455549.1413 2.3499 0.1923 SMD 2184500 -24.6562 -4.24679 -15.4567 0 0 -70.1962 PRESSURE: 2184500 -11975.9 198.088 74.9501 198.088 -12146.2 200.111 60.4138 207.439 -12867.7 GPRESSURE: 2184500 323.471 135.816 22.4633 220.448 156.733 295.751 14.1997 176.509 -840.57 PRESSAVG: 2184500 667.266 123.314 -86.361 123.314 259.565 154.973 -99.079 159.913 -1005.64 GPRESSAVG: 2184500 669.931 129.07 -80.4899 126.293 252.377 161.067 -109.454 165.413 -1006.48 ENERGY: 2184500 6473.9959 12559.4592 5007.9786 233.7316 -113409.8785 1240.4719 3.2083 0.0000 35185.5289 -52705.5041 308.2737 -87891.0330 -52523.2554 310.3518 -12329.9199 -120.1219 455513.8386 -26.2692 -28.0585 SMD 2184600 -24.8862 -3.64846 -16.4065 0 0 -4.27286 PRESSURE: 2184600 -11425.4 131.666 -47.0439 131.666 -11864.8 18.7985 -64.6372 24.9199 -12645.3 GPRESSURE: 2184600 587.391 214.975 53.1455 190.178 492.075 51.9836 114.284 168.645 -571.216 PRESSAVG: 2184600 800.163 124.985 -21.9646 124.985 209.241 41.3346 -33.9931 48.3221 -1012.08 GPRESSAVG: 2184600 793.757 115.546 -31.6675 128.72 220.296 28.4203 -27.4674 44.7914 -1010.14 ENERGY: 2184600 6460.0041 12397.2066 5029.3179 234.3741 -113653.5650 1364.5824 2.3210 0.0000 35459.5620 -52706.1968 310.6746 -88165.7588 -52523.8854 310.6482 -11978.5210 169.4167 456074.8248 -0.8907 1.3028 SMD 2184700 -25.3968 -3.54011 -16.8519 0 -0 26.6029 PRESSURE: 2184700 -11567.7 -35.2303 222.52 -35.2303 -11395.5 -279.389 208.607 -277.296 -13388.2 GPRESSURE: 2184700 675.202 92.4729 36.6118 29.478 396.258 -439.446 -12.5337 -219.337 -1318.01 PRESSAVG: 2184700 742.111 97.622 19.0194 97.622 307.386 76.4314 2.89256 81.786 -1079.69 GPRESSAVG: 2184700 748.879 107.631 27.6193 104.053 297.701 88.0473 -0.371319 78.2536 -1083.6 ENERGY: 2184700 6392.9825 12296.6924 5032.5450 246.8361 -113450.4853 1329.9740 2.2145 0.0000 35382.7941 -52766.4467 310.0020 -88149.2408 -52575.6768 309.9366 -12117.1498 -82.1839 455966.9234 -10.0652 -12.3389 SMD 2184800 -25.2328 -4.04543 -17.1483 0 -0 47.1295 PRESSURE: 2184800 -11476.7 -11.0852 138.544 -11.0852 -11405 -60.4786 118.795 -50.7706 -12975.5 GPRESSURE: 2184800 710.424 -4.74379 -75.273 107.126 484.767 -144.151 133.755 -44.289 -668.995 PRESSAVG: 2184800 729.606 43.0728 5.80714 43.0728 301.041 -68.6152 -9.24899 -59.1899 -1052.62 GPRESSAVG: 2184800 728.134 43.8208 4.68962 33.4169 313.977 -70.6338 -11.2489 -56.3319 -1048.9 ENERGY: 2184800 6355.2895 12361.8044 5083.3226 270.9123 -113260.2667 1270.3397 2.1076 0.0000 35190.7473 -52725.7433 308.3194 -87916.4907 -52536.1169 309.2628 -11952.3850 175.3986 456450.7924 -7.3243 -2.2628 SMD 2184900 -25.1161 -4.19092 -17.5123 0 -0 72.3484 PRESSURE: 2184900 -11437.5 -168.475 -5.46119 -168.475 -11866.2 193.022 -27.7033 203.654 -13070.6 GPRESSURE: 2184900 717.201 -247.924 -37.8931 -225.69 31.669 148.284 27.8026 120.432 -1094.84 PRESSAVG: 2184900 663.919 63.1946 75.0422 63.1946 311.568 7.97074 53.3794 17.6306 -1074.16 GPRESSAVG: 2184900 670.474 48.3655 72.2595 61.943 309.638 9.22751 55.1795 12.3495 -1070.93 ENERGY: 2184900 6378.5269 12276.8506 5063.9879 272.5139 -113225.1119 1272.6525 2.7004 0.0000 35304.6144 -52653.2653 309.3171 -87957.8797 -52465.3635 309.9533 -12124.7663 -115.3223 456014.2152 -32.8924 -30.2736 SMD 2185000 -24.8105 -4.13641 -17.2624 0 -0 54.9147 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2185000 -11353.7 -162.649 25.9883 -162.649 -12515.9 63.7661 18.4566 70.5062 -13018 GPRESSURE: 2185000 1043.76 -195.06 68.6557 -223.821 150.808 104.524 -117.432 198.139 -989.048 PRESSAVG: 2185000 837.061 -30.2191 137.056 -30.2191 296.57 115.251 125.755 122.45 -1065.59 GPRESSAVG: 2185000 830.7 -16.4215 139.505 -41.5517 291.345 104.598 125.375 129.981 -1059.11 TIMING: 2185000 CPU: 50840.2, 0.0232244/step Wall: 50840.2, 0.0232244/step, 24.6114 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2185000 6405.8731 12334.6717 5081.1852 237.6041 -113456.6112 1468.1155 0.7765 0.0000 35274.6311 -52653.7540 309.0544 -87928.3851 -52466.5253 309.8878 -12295.9050 68.5078 455800.6483 22.6817 20.9803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2185000 WRITING COORDINATES TO DCD FILE AT STEP 2185000 WRITING COORDINATES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART VELOCITIES SMD 2185100 -24.5933 -3.62279 -17.3231 0 -0 59.0656 PRESSURE: 2185100 -11958.2 -25.8498 -259.293 -25.8498 -12337.7 145.288 -277.574 150.532 -13290 GPRESSURE: 2185100 797.747 -83.0885 -179.537 -342 413.181 125.287 -255.236 247.379 -1107.76 PRESSAVG: 2185100 693.119 -97.0913 61.2118 -97.0913 338.934 99.2584 46.7305 105.08 -1021.83 GPRESSAVG: 2185100 696.092 -102.491 57.9577 -96.2683 345.597 113.145 50.0024 99.9309 -1044.17 ENERGY: 2185100 6431.3845 12299.3246 4996.6265 265.8762 -113319.7818 1392.7182 1.1996 0.0000 35234.4333 -52698.2189 308.7022 -87932.6522 -52510.0021 310.3211 -12528.6059 34.3884 456534.7485 3.4090 -0.8268 SMD 2185200 -24.6158 -2.97373 -17.1634 0 -0 47.9017 PRESSURE: 2185200 -11980.3 -112.773 -277.738 -112.773 -12067 150.304 -301.095 160.088 -12528.2 GPRESSURE: 2185200 493.774 -119.018 -56.1177 -228.634 468.891 135.805 -200.194 367.262 -573.469 PRESSAVG: 2185200 649.959 -37.3637 -23.5858 -37.3637 357.075 103.637 -42.9805 112.166 -990.594 GPRESSAVG: 2185200 650.767 -34.1126 -22.2328 -31.2911 352.192 98.6425 -47.2301 111.127 -985.977 ENERGY: 2185200 6466.1577 12267.7364 4996.1698 262.4395 -113232.9460 1384.6819 1.7364 0.0000 35187.1111 -52666.9133 308.2876 -87854.0244 -52483.5686 309.4656 -12191.8401 129.7320 456374.7726 5.4800 5.6611 SMD 2185300 -24.805 -2.42364 -16.8577 0 -0 26.588 PRESSURE: 2185300 -11626.7 200.452 290.724 200.452 -12166.7 -317.219 278.212 -307.955 -13155 GPRESSURE: 2185300 816.072 -57.4284 226.097 108.294 165.738 -56.3731 333.152 19.3202 -976.493 PRESSAVG: 2185300 691.377 -47.9589 77.4638 -47.9589 333.152 36.3917 62.6455 46.3478 -981.923 GPRESSAVG: 2185300 693.281 -44.7896 71.7554 -42.3086 324.038 26.4257 64.7467 47.8011 -984.726 ENERGY: 2185300 6526.0732 12297.8546 5050.7364 241.6702 -113382.5085 1193.0335 1.9016 0.0000 35457.4133 -52613.8258 310.6558 -88071.2390 -52429.0124 310.2525 -12316.1253 1.7723 455834.2423 14.2021 10.8641 SMD 2185400 -24.34 -2.53064 -16.7143 0 -0 16.5588 PRESSURE: 2185400 -11404 89.0696 36.004 89.0696 -12260 -174.087 11.2316 -162.537 -13228.8 GPRESSURE: 2185400 667.697 182.752 0.707952 74.2016 -0.381268 -123.167 -120.308 -171.701 -1350.48 PRESSAVG: 2185400 720.761 -40.9322 5.42089 -40.9322 246.06 -56.1936 -17.1949 -44.1936 -950.041 GPRESSAVG: 2185400 704.703 -43.4211 20.3175 -42.9233 257.01 -37.7172 -27.3964 -46.1216 -946.966 ENERGY: 2185400 6487.8319 12342.6803 5035.5734 246.9129 -113242.9982 1080.3535 2.1121 0.0000 35387.0261 -52660.5080 310.0391 -88047.5341 -52469.0320 310.4300 -12297.5754 -227.7216 455095.1062 5.5934 4.9159 SMD 2185500 -24.6595 -2.8974 -16.6467 0 -0 11.7905 PRESSURE: 2185500 -11072.9 -98.4212 81.4659 -98.4212 -10861.6 -4.56198 55.6821 0.762446 -12428.2 GPRESSURE: 2185500 1169.22 -17.8034 3.16759 -199.347 1036.59 4.99912 -40.6068 66.0349 -489.755 PRESSAVG: 2185500 646.859 -59.9916 24.8905 -59.9916 219.052 -11.3569 -1.18595 -3.7348 -1013.43 GPRESSAVG: 2185500 655.088 -58.0689 12.6317 -64.6728 213.429 -21.7196 4.39874 -7.34159 -1006.44 ENERGY: 2185500 6463.9340 12321.5455 5027.2553 245.6003 -113082.0341 1109.8471 2.6211 0.0000 35163.5341 -52747.6967 308.0810 -87911.2308 -52565.3583 310.1498 -11454.2142 572.0188 453875.1967 -49.1725 -45.9742 SMD 2185600 -25.1002 -3.20236 -16.6719 0 -0 13.4751 PRESSURE: 2185600 -11749.2 199.173 100.673 199.173 -12142.1 -28.4832 74.8533 -16.5533 -13441.3 GPRESSURE: 2185600 249.803 28.882 20.9695 115.264 252.539 -19.7117 122.963 29.5267 -1133.58 PRESSAVG: 2185600 735.507 25.4524 127.342 25.4524 380.889 28.1734 104.905 34.5746 -1017.06 GPRESSAVG: 2185600 738.009 20.4184 135.076 23.9901 387.255 13.6893 103.489 35.5537 -1014.95 ENERGY: 2185600 6499.0151 12243.0789 5029.2838 238.3263 -113127.5376 1126.3660 3.0985 0.0000 35240.7357 -52747.6334 308.7574 -87988.3691 -52554.4040 309.4297 -12444.2021 -210.4113 454697.6760 33.1105 36.7698 SMD 2185700 -24.974 -3.80594 -16.586 0 -0 7.43158 PRESSURE: 2185700 -11213.3 289.631 61.5705 289.631 -12015.3 257.164 44.048 265.948 -13345.1 GPRESSURE: 2185700 913.619 -8.28307 1.97223 -20.6516 255.479 269.378 110.17 178.393 -1110.11 PRESSAVG: 2185700 745.971 41.6136 197.336 41.6136 351.184 86.977 177.246 95.1556 -1052.63 GPRESSAVG: 2185700 746.742 40.9707 191.293 43.1195 355.165 107.388 179.491 98.7547 -1051.56 ENERGY: 2185700 6521.0590 12373.6839 4991.8835 242.6060 -113400.9226 1359.8163 2.0668 0.0000 35037.4245 -52872.3826 306.9761 -87909.8071 -52687.2241 309.4430 -12191.2418 19.6633 454398.3337 14.8433 16.7824 SMD 2185800 -24.7337 -3.8994 -16.9166 0 -0 30.3379 PRESSURE: 2185800 -11214.8 127.55 257.735 127.55 -11633.6 147.641 229.331 156.732 -13353.3 GPRESSURE: 2185800 904.498 58.3829 191.167 -109.363 735.402 28.3588 159.982 12.9035 -995.677 PRESSAVG: 2185800 779.715 -30.7776 121.959 -30.7776 418.699 -60.9731 99.9716 -52.5349 -1108.91 GPRESSAVG: 2185800 778.489 -23.9412 131.126 -22.7917 413.798 -70.8734 102.628 -44.8393 -1107.63 ENERGY: 2185800 6383.6159 12335.6618 5015.9213 246.2377 -113708.6385 1425.6642 1.8514 0.0000 35479.1823 -52820.5039 310.8465 -88299.6863 -52632.6420 309.7208 -12067.2579 214.7409 455189.5548 29.8348 28.2182 SMD 2185900 -24.5216 -3.74719 -17.0971 0 -0 42.8066 PRESSURE: 2185900 -10989.8 -110.22 430.501 -110.22 -11443.2 -281.721 410.934 -275.357 -13266.9 GPRESSURE: 2185900 1185.84 -103.296 164.614 -9.48025 927.923 -151.835 327.581 -87.7042 -970.211 PRESSAVG: 2185900 694.324 -25.1789 245.663 -25.1789 409.443 -56.7616 223.83 -48.793 -1073.18 GPRESSAVG: 2185900 692.674 -20.668 244.389 -19.2692 410.223 -50.3879 222.759 -56.9959 -1073.9 ENERGY: 2185900 6411.5786 12339.2432 5028.9617 248.6944 -113614.9266 1487.3881 1.1062 0.0000 35250.2968 -52847.6576 308.8412 -88097.9544 -52662.0503 309.9182 -11899.9613 381.1828 455332.5638 10.1962 9.6664 SMD 2186000 -24.5611 -3.42256 -17.2468 0 -0 53.1364 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2186000 -10902.3 -302.888 184.615 -302.888 -11925 77.622 172.252 81.127 -13185.7 GPRESSURE: 2186000 1118.95 -238.051 31.8014 -153.195 266.325 197.673 189.813 389.919 -851.636 PRESSAVG: 2186000 723.519 -32.8131 147.416 -32.8131 303.113 -14.2719 131.803 -8.35755 -1060.54 GPRESSAVG: 2186000 726.15 -35.0861 138.194 -33.4553 305.223 -16.4226 136.686 1.33251 -1060.09 TIMING: 2186000 CPU: 50863.4, 0.0231933/step Wall: 50863.4, 0.0231933/step, 24.572 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2186000 6417.3071 12245.7894 5001.9517 255.7369 -113429.0478 1348.9392 0.8850 0.0000 35326.4316 -52832.0070 309.5082 -88158.4386 -52645.6555 308.8500 -12004.3317 177.8800 456402.3285 -11.3034 -9.5735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2186000 WRITING COORDINATES TO DCD FILE AT STEP 2186000 WRITING COORDINATES TO RESTART FILE AT STEP 2186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2186000 FINISHED WRITING RESTART VELOCITIES SMD 2186100 -24.4248 -2.76591 -16.8731 0 -0 27.1048 PRESSURE: 2186100 -11435.1 -300.688 176.413 -300.688 -11765.6 278.035 156.306 279.222 -13308.9 GPRESSURE: 2186100 531.969 -89.3213 122.425 -106.595 98.7476 332.815 10.9846 136.89 -949.734 PRESSAVG: 2186100 744.204 -138.236 176.757 -138.236 311.565 65.1165 160.836 70.7255 -1048.85 GPRESSAVG: 2186100 749.355 -143.109 173.063 -146.133 306.281 67.8692 159.119 61.6072 -1049.68 ENERGY: 2186100 6333.9377 12447.1016 4952.8071 241.2193 -113329.3985 1209.4099 1.8164 0.0000 35315.4937 -52827.6128 309.4124 -88143.1065 -52638.3839 309.1505 -12169.8784 -106.3391 456170.7800 2.3047 1.9865 SMD 2186200 -24.6113 -1.96529 -16.623 0 -0 9.65888 PRESSURE: 2186200 -12031 8.74341 108.47 8.74341 -12459.8 20.8591 98.4495 8.98897 -13468.9 GPRESSURE: 2186200 257.144 119.193 117.359 49.9045 135.872 44.8059 68.3891 269.943 -1196.42 PRESSAVG: 2186200 739.032 -84.7768 27.4417 -84.7768 315.548 -0.0780464 1.67954 -3.28087 -1002.2 GPRESSAVG: 2186200 737.827 -85.5886 43.4918 -90.4677 319.419 -4.66936 -5.32255 -6.42127 -1005.78 ENERGY: 2186200 6445.5603 12265.5284 4998.5728 239.1924 -113498.6293 1386.3696 3.1805 0.0000 35332.1799 -52828.0453 309.5586 -88160.2253 -52639.1738 309.4088 -12653.2370 -267.8019 455561.4575 17.4605 17.1541 SMD 2186300 -24.3164 -2.48884 -15.8413 0 0 -44.7213 PRESSURE: 2186300 -11206.3 -230.41 15.5268 -230.41 -11317.8 267.551 -1.16678 264.344 -12865 GPRESSURE: 2186300 1140.64 -344.752 139.318 -305.179 886.824 189.669 -24.8473 50.2031 -819.065 PRESSAVG: 2186300 650.075 -119.065 -7.47086 -119.065 345.313 120.163 -23.4931 113.731 -1009.4 GPRESSAVG: 2186300 649.499 -113.615 -14.9003 -117.251 347.521 110.857 -14.8357 110.401 -1020.35 ENERGY: 2186300 6356.8369 12215.1485 4961.1110 258.5476 -113403.3661 1350.1251 1.9315 0.0000 35325.6450 -52934.0206 309.5013 -88259.6656 -52748.8867 309.7894 -11796.3421 402.8010 456038.5626 -4.6712 -7.7783 SMD 2186400 -24.1404 -2.95274 -15.6996 0 0 -54.637 PRESSURE: 2186400 -11213.9 -194.86 -72.7399 -194.86 -12079.6 96.5262 -80.9729 92.1209 -12626 GPRESSURE: 2186400 931.973 -334.338 217.94 -96.952 96.1508 125.272 94.6226 -19.5185 -651.05 PRESSAVG: 2186400 609.74 -105.09 74.2488 -105.09 408.153 27.4893 60.4207 26.6826 -1000.68 GPRESSAVG: 2186400 606.402 -110.503 79.0218 -99.2732 401.051 36.5404 50.3104 33.1648 -992.888 ENERGY: 2186400 6466.9558 12304.6521 5068.1165 235.2469 -113357.6849 1270.2366 1.8967 0.0000 35223.0871 -52787.4933 308.6028 -88010.5804 -52603.5305 309.9036 -11973.1685 125.6911 455484.4080 5.7383 4.8551 SMD 2186500 -24.409 -3.02635 -16.6237 0 -0 9.4948 PRESSURE: 2186500 -11698.5 -191.699 201.981 -191.699 -12556.8 215.362 184.413 215.721 -12875.6 GPRESSURE: 2186500 663.574 -54.9341 292.717 -166.491 -71.8303 183.026 52.1285 167.738 -1064.88 PRESSAVG: 2186500 707.073 -165.234 49.4127 -165.234 242.657 79.7404 31.1854 77.18 -985.02 GPRESSAVG: 2186500 709.608 -173.475 40.0292 -159.73 244.817 81.3169 35.4718 67.5185 -985.475 ENERGY: 2186500 6354.8025 12297.7800 5035.8064 226.0260 -113301.8372 1132.5720 2.6933 0.0000 35440.8859 -52811.2711 310.5110 -88252.1570 -52621.2707 309.3289 -12376.9662 -157.7114 455847.9718 -11.7632 -10.3500 SMD 2186600 -25.0945 -2.80102 -16.8776 0 -0 27.0668 PRESSURE: 2186600 -11590 -129.147 -310.941 -129.147 -11563.3 186.84 -317.998 184.401 -12902.1 GPRESSURE: 2186600 901.634 -238.244 -183.167 -219.952 776.451 195.28 -302.691 137.946 -710.897 PRESSAVG: 2186600 776.15 -165.469 163.759 -165.469 335.029 74.8377 148.497 71.9754 -1100.09 GPRESSAVG: 2186600 772.957 -143.354 174.469 -175.33 333.517 75.4248 140.294 82.7598 -1099.59 ENERGY: 2186600 6502.1054 12312.3495 4987.0426 239.6588 -113381.5057 1281.2522 1.4462 0.0000 35218.9824 -52838.6687 308.5668 -88057.6511 -52647.4117 309.6281 -12018.4882 322.3958 455282.0877 3.6960 2.2941 SMD 2186700 -24.9743 -3.091 -17.3921 0 -0 62.744 PRESSURE: 2186700 -10785.9 -173.755 -181.182 -173.755 -11944.8 41.0586 -191.449 46.4593 -12980.9 GPRESSURE: 2186700 1190.7 0.503051 -277.092 -119.087 129.802 252.389 -328.598 272.8 -1170.6 PRESSAVG: 2186700 642.71 -91.6184 33.554 -91.6184 234.511 12.785 23.9829 14.5963 -979.657 GPRESSAVG: 2186700 633.588 -105.554 30.328 -81.7202 231.557 11.6632 29.4818 14.9268 -982.199 ENERGY: 2186700 6383.2838 12310.0492 5093.8933 238.1291 -112771.9121 821.1498 2.4656 0.0000 35099.1580 -52823.7833 307.5170 -87922.9413 -52635.3663 308.6458 -11903.8508 49.9652 456512.0918 -34.1453 -39.0182 SMD 2186800 -24.787 -3.48783 -17.1078 0 -0 42.9225 PRESSURE: 2186800 -11517.1 -191.935 -40.5411 -191.935 -12054.3 -170.624 -42.3932 -158.156 -13411.2 GPRESSURE: 2186800 463.24 75.7643 -35.3046 -169.417 51.0735 -53.9783 -116.058 -36.9849 -1571.87 PRESSAVG: 2186800 631.942 -162.713 55.2767 -162.713 442.089 46.8182 52.8206 53.89 -1024.68 GPRESSAVG: 2186800 642.572 -160.358 46.003 -154.27 443.138 46.6283 56.6776 58.7935 -1020.99 ENERGY: 2186800 6405.8723 12223.8913 5021.8348 243.8016 -112880.4681 975.0957 1.6489 0.0000 35187.2046 -52821.1189 308.2884 -88008.3235 -52635.4636 308.8597 -12327.5103 -352.5183 456590.5649 16.4517 21.5742 SMD 2186900 -24.1536 -3.62099 -17.3582 0 -0 60.2491 PRESSURE: 2186900 -11239.2 -336.066 248.564 -336.066 -11524.2 27.5682 248.124 36.5013 -13085.9 GPRESSURE: 2186900 783.025 -212.179 314.508 -136.137 477.108 47.8424 268.346 55.8389 -1040.12 PRESSAVG: 2186900 697.121 -108.521 62.8745 -108.521 478.693 71.8693 60.5878 84.4702 -1043.55 GPRESSAVG: 2186900 700.422 -104.608 71.4877 -128.237 486.886 71.998 58.4645 71.4973 -1046.46 ENERGY: 2186900 6304.4421 12441.9109 5031.9001 244.2583 -113422.9669 1235.2220 1.3592 0.0000 35272.4948 -52891.3794 309.0357 -88163.8742 -52701.0570 308.8737 -11949.7387 73.3367 456030.7667 44.0881 46.9489 SMD 2187000 -24.0085 -3.67463 -16.8679 0 -0 26.1147 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2187000 -11755.9 -142.739 301.334 -142.739 -12040.8 427.33 298.606 433.967 -13388 GPRESSURE: 2187000 635.18 -61.5586 363.662 -16.9362 475.586 251.693 312.226 377.488 -1112.43 PRESSAVG: 2187000 751.316 -78.7674 42.2952 -78.7674 349.055 42.2449 38.2506 49.1789 -1150.82 GPRESSAVG: 2187000 746.19 -90.9303 51.5823 -71.8395 345.597 37.7214 42.5595 46.3386 -1143.3 TIMING: 2187000 CPU: 50886.6, 0.0231672/step Wall: 50886.6, 0.0231672/step, 24.5379 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2187000 6378.6727 12277.3577 5001.3887 241.8631 -113325.6923 1218.9392 0.9564 0.0000 35408.0783 -52798.4362 310.2236 -88206.5145 -52617.3854 310.0493 -12394.8927 -0.5534 456115.7469 -16.8163 -17.1707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2187000 WRITING COORDINATES TO DCD FILE AT STEP 2187000 WRITING COORDINATES TO RESTART FILE AT STEP 2187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2187000 FINISHED WRITING RESTART VELOCITIES SMD 2187100 -24.4944 -3.06772 -16.7861 0 -0 20.3663 PRESSURE: 2187100 -11364.6 170.004 -304.773 170.004 -12036.5 -30.8143 -313.109 -23.9942 -13251 GPRESSURE: 2187100 965.417 159.767 -72.5412 37.3375 391.314 -13.2317 -474.867 33.6536 -1023.36 PRESSAVG: 2187100 729.712 -103.175 116.106 -103.175 308.022 33.4005 112.273 39.5632 -1104.52 GPRESSAVG: 2187100 725.237 -100.046 116.804 -100.113 310.303 39.3883 104.567 53.4299 -1113.94 ENERGY: 2187100 6379.5191 12377.5584 5062.8051 263.0416 -113355.4904 1232.6356 1.0621 0.0000 35276.7278 -52762.1407 309.0727 -88038.8685 -52580.2180 310.3018 -12217.3745 111.1244 456771.2407 -22.2632 -26.1328 SMD 2187200 -24.458 -2.56083 -16.9083 0 -0 28.787 PRESSURE: 2187200 -11707.9 345.176 -99.7957 345.176 -11983 266.596 -113.439 269.992 -13664.4 GPRESSURE: 2187200 647.409 254.997 2.60733 99.6107 86.585 193.336 -55.7833 6.13702 -1456.62 PRESSAVG: 2187200 753.393 60.2264 40.2465 60.2264 395.527 159.93 26.7969 165.968 -1078.48 GPRESSAVG: 2187200 759.532 61.8423 27.1563 60.6207 385.033 161.763 30.9537 166.582 -1073.7 ENERGY: 2187200 6521.4381 12259.9779 5049.1366 251.4134 -113259.1612 1140.4535 0.8542 0.0000 35290.3692 -52745.5184 309.1923 -88035.8875 -52565.5081 310.3337 -12451.7694 -240.8745 456776.9115 23.4807 23.6232 SMD 2187300 -24.3213 -2.65158 -16.4542 0 0 -2.83745 PRESSURE: 2187300 -11300.5 395.381 -368.885 395.381 -11975.7 89.8599 -369.767 93.6168 -13629 GPRESSURE: 2187300 928.839 253.973 -52.474 200.883 276.219 -105.545 -8.94749 26.5243 -1104.49 PRESSAVG: 2187300 839.366 68.2627 64.4092 68.2627 386.281 57.5849 59.8386 63.0615 -1227.07 GPRESSAVG: 2187300 843.493 63.2503 64.8021 56.7346 388.544 53.6052 66.906 53.7096 -1224.57 ENERGY: 2187300 6542.4044 12281.5282 5012.7061 259.1920 -113411.4548 1314.3720 1.0802 0.0000 35345.4334 -52654.7385 309.6747 -88000.1720 -52476.3582 310.5132 -12301.7562 33.5244 455451.6568 -0.4751 2.4876 SMD 2187400 -23.5512 -2.728 -15.9487 0 0 -38.0232 PRESSURE: 2187400 -11307.4 -109.359 377.971 -109.359 -11886.5 472.388 382.81 476.345 -12811.3 GPRESSURE: 2187400 883.938 -177.884 241.29 -66.3308 206.06 302.715 252.195 507.928 -532.502 PRESSAVG: 2187400 713.714 50.4439 132.415 50.4439 303.563 106.978 134.053 110.526 -1100.97 GPRESSAVG: 2187400 718.978 54.5025 129.605 60.6678 305.924 100.062 126.001 120.597 -1105.06 ENERGY: 2187400 6465.3201 12243.6878 4993.8307 242.5849 -113346.2818 1329.1505 1.6466 0.0000 35388.3631 -52681.6981 310.0508 -88070.0611 -52495.2419 310.5240 -12001.7519 185.8319 455591.6225 -27.8962 -26.7208 SMD 2187500 -23.8952 -3.1443 -15.4054 0 0 -75.8409 PRESSURE: 2187500 -12012.7 -117.851 76.8348 -117.851 -11609 50.1052 79.0455 57.943 -13154.5 GPRESSURE: 2187500 380.123 -334.035 101.211 -110.031 574.177 304.45 86.5947 198.367 -1038.3 PRESSAVG: 2187500 718.435 -37.2958 121.15 -37.2958 364.606 122.495 125.233 129.033 -1112.55 GPRESSAVG: 2187500 709.043 -28.0618 114.475 -39.2148 362.336 136.765 136.625 117.207 -1111.96 ENERGY: 2187500 6394.8399 12424.7256 4976.0875 234.9578 -112998.6665 1081.1709 1.2685 0.0000 35101.9782 -52783.6381 307.5417 -87885.6163 -52598.6912 310.5685 -12258.7227 -28.0012 456386.4315 -9.8357 -13.5286 SMD 2187600 -24.3472 -3.04883 -15.7647 0 0 -50.9516 PRESSURE: 2187600 -11828 -32.1089 -2.47886 -32.1089 -11766.6 -281.905 -4.68422 -263.051 -13066.8 GPRESSURE: 2187600 655.185 -78.7253 250.363 -59.5259 137.911 -378.82 243.782 -130.845 -1130.36 PRESSAVG: 2187600 675.119 16.6713 18.0984 16.6713 410.699 183.544 24.0629 198.096 -1174.89 GPRESSAVG: 2187600 675.818 -0.353252 19.9972 21.3442 410.136 179.199 27.408 203.988 -1178.73 ENERGY: 2187600 6373.9386 12377.9041 5004.7641 256.3002 -113184.1827 1100.1790 2.0553 0.0000 35253.8270 -52815.2144 308.8721 -88069.0414 -52619.1485 309.2808 -12220.4754 -112.4222 456539.3164 -29.6900 -30.9265 SMD 2187700 -24.784 -3.34047 -16.2203 0 0 -19.3613 PRESSURE: 2187700 -12133.8 48.4736 -87.2632 48.4736 -11038.6 -5.83039 -93.1241 11.1709 -13359.8 GPRESSURE: 2187700 567.28 -32.2323 -52.3338 147.742 680.882 -250.09 12.5721 106.054 -1268.01 PRESSAVG: 2187700 644.282 -39.7194 96.7074 -39.7194 472.742 85.5075 92.5526 103.461 -1097.34 GPRESSAVG: 2187700 654.228 -27.7766 100.604 -54.8052 465.539 84.803 79.1311 106.927 -1092.88 ENERGY: 2187700 6365.6234 12369.2336 5023.2678 257.9864 -113169.0164 1116.6836 2.2931 0.0000 35268.4543 -52765.4744 309.0003 -88033.9286 -52573.5796 309.4369 -12177.4073 -6.6171 455958.6447 6.5606 8.9636 SMD 2187800 -25.1166 -3.71852 -16.8616 0 -0 25.1228 PRESSURE: 2187800 -11958.1 -104.061 18.7083 -104.061 -12097.3 342.793 3.30258 357.717 -13006.6 GPRESSURE: 2187800 664.269 289.036 -22.3032 -51.6489 347.131 347.119 -150.716 389.782 -891.091 PRESSAVG: 2187800 624.986 -65.4669 95.3894 -65.4669 436.283 172.263 87.8338 186.976 -1093.79 GPRESSAVG: 2187800 622.463 -67.8558 97.1522 -52.869 443.222 167.962 75.0999 176.182 -1093.16 ENERGY: 2187800 6437.9575 12205.5552 5007.0992 239.7090 -113512.3505 1431.0605 1.4116 0.0000 35470.6417 -52718.9159 310.7717 -88189.5576 -52531.3571 310.3034 -12354.0126 40.1029 454869.7311 -10.8402 -9.1581 SMD 2187900 -24.9168 -3.56388 -17.2237 0 -0 50.2158 PRESSURE: 2187900 -11542.9 -335.172 148.479 -335.172 -11386 -154.851 138.251 -153.332 -12921.7 GPRESSURE: 2187900 675.307 5.23526 52.3514 -202.923 627.729 -58.3092 -211.404 -118.192 -1049.83 PRESSAVG: 2187900 660.981 -31.4485 0.525958 -31.4485 451.073 140.016 -10.9525 150.13 -1098.69 GPRESSAVG: 2187900 641.666 -17.7049 -1.17666 -21.155 458.294 140.718 4.25607 160.919 -1098.51 ENERGY: 2187900 6362.9636 12362.7441 5062.5343 227.7213 -113409.5580 1371.8574 1.5634 0.0000 35268.8203 -52751.3535 309.0035 -88020.1738 -52570.4837 309.8617 -11950.2307 84.4012 456652.0888 4.4548 0.4841 SMD 2188000 -25.0429 -3.39905 -17.2985 0 -0 55.3419 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2188000 -11166.2 -366.625 282.505 -366.625 -11634.1 791.433 272.717 798.773 -12933.5 GPRESSURE: 2188000 715.777 -305.669 378.775 -138.744 493.987 450.418 199.822 364.958 -736.978 PRESSAVG: 2188000 593.079 -105.182 -60.0123 -105.182 406.755 180.778 -68.4262 184.715 -961.766 GPRESSAVG: 2188000 603.824 -121.454 -57.2496 -109.204 397.597 178.588 -54.5286 183.507 -961.605 TIMING: 2188000 CPU: 50909.8, 0.0231559/step Wall: 50909.8, 0.0231559/step, 24.5195 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2188000 6330.3106 12327.4802 4994.9848 250.1735 -113776.3353 1621.4623 0.8157 0.0000 35528.0514 -52723.0568 311.2747 -88251.1082 -52528.5910 310.0581 -11911.2529 157.5956 455752.8683 12.6893 13.2721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2188000 WRITING COORDINATES TO DCD FILE AT STEP 2188000 WRITING COORDINATES TO RESTART FILE AT STEP 2188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2188000 FINISHED WRITING RESTART VELOCITIES SMD 2188100 -24.8798 -3.61686 -16.963 0 -0 31.9603 PRESSURE: 2188100 -11062.9 -594.274 73.7764 -594.274 -12269.6 436.429 64.5628 450.468 -13409.5 GPRESSURE: 2188100 891.09 -244.472 130.22 -300.448 163.184 210.951 -43.2247 222.31 -1044.4 PRESSAVG: 2188100 656.063 -109.286 -55.0049 -109.286 294.763 141.573 -61.2993 150.526 -1043.79 GPRESSAVG: 2188100 656.947 -103.476 -46.6249 -116.158 300.129 145.714 -67.0657 143.538 -1032.47 ENERGY: 2188100 6373.5281 12302.3873 5048.0846 238.6198 -113322.0781 1206.2224 1.2367 0.0000 35484.8408 -52667.1584 310.8961 -88151.9992 -52480.7199 310.7415 -12247.3314 3.2904 455112.1947 -30.9874 -25.1313 SMD 2188200 -25.0998 -3.68691 -16.8866 0 -0 26.5795 PRESSURE: 2188200 -11550.6 -343.956 -299.603 -343.956 -12292.5 23.1696 -307.478 41.142 -12755.7 GPRESSURE: 2188200 642.858 -132.177 -186.69 -126.848 219.437 148.003 -279.991 89.8983 -608.572 PRESSAVG: 2188200 609.315 -192.351 -103.471 -192.351 353.623 132.826 -112.303 148.706 -958.052 GPRESSAVG: 2188200 610.566 -191.255 -110.004 -195.362 349.092 137.664 -124.873 149.557 -963.556 ENERGY: 2188200 6361.4617 12317.9831 5098.5768 239.8976 -113073.0530 1120.0983 2.6021 0.0000 35350.9675 -52581.4659 309.7232 -87932.4334 -52396.7445 310.6784 -12199.5992 84.5740 455643.9743 1.6286 -1.2994 LDB: ============= START OF LOAD BALANCING ============== 50958.8 LDB: ============== END OF LOAD BALANCING =============== 50958.8 SMD 2188300 -25.0972 -3.70329 -17.3378 0 -0 57.8638 PRESSURE: 2188300 -11821.2 -152.635 -195.414 -152.635 -11856.5 52.2049 -204.239 64.5378 -13754.9 GPRESSURE: 2188300 603.523 -128.491 70.3338 -91.3095 548.049 155.738 -23.5498 299.803 -1401.83 PRESSAVG: 2188300 714.388 -90.9674 56.7555 -90.9674 297.202 94.9294 53.8739 112.124 -1066.09 GPRESSAVG: 2188300 708.23 -92.2801 56.5483 -90.9068 300.441 87.113 55.2148 119.116 -1073.35 ENERGY: 2188300 6365.0932 12375.5178 5035.7508 253.2093 -113120.4515 1079.5731 1.1346 0.0000 35493.6974 -52516.4751 310.9737 -88010.1726 -52331.9703 310.7937 -12477.5545 -83.4189 455357.8675 -18.1652 -21.5581 LDB: ============= START OF LOAD BALANCING ============== 50961.1 LDB: TIME 50961.1 LOAD: AVG 1.5439 MAX 1.59063 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26198 LDB: TIME 50961.1 LOAD: AVG 1.5439 MAX 1.59063 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26198 LDB: ============== END OF LOAD BALANCING =============== 50961.1 SMD 2188400 -24.9257 -3.99771 -17.1684 0 -0 46.0217 PRESSURE: 2188400 -11578.4 -85.9097 -117.187 -85.9097 -11721.3 237.802 -131.28 238.285 -13125.6 GPRESSURE: 2188400 728.402 -116.818 202.597 -28.4024 171.558 116.467 -85.0639 43.8994 -1007.27 PRESSAVG: 2188400 687.058 -54.4895 3.01358 -54.4895 390.406 83.2645 -10.2518 88.1728 -1060.4 GPRESSAVG: 2188400 694.229 -59.8899 7.58124 -56.778 384.891 87.8204 -7.82101 81.7838 -1061.05 ENERGY: 2188400 6359.3543 12323.1600 5060.1220 247.5018 -112960.2281 1083.7510 1.3156 0.0000 35247.2581 -52637.7654 308.8146 -87885.0235 -52450.1020 310.0893 -12141.7975 -35.7706 456411.7884 5.6868 6.0229 SMD 2188500 -24.7638 -4.2546 -17.0777 0 -0 39.6504 PRESSURE: 2188500 -11268.7 -174.382 -285.545 -174.382 -11538.9 137.246 -295.764 131.358 -13176.8 GPRESSURE: 2188500 949.399 92.2733 -153.562 -124.66 379.227 88.9118 -122.06 -4.91765 -849.194 PRESSAVG: 2188500 617.576 -112.282 110.032 -112.282 423.889 97.0008 95.2285 92.0203 -1028.06 GPRESSAVG: 2188500 617.547 -105.173 106.422 -115.793 417.365 95.5928 89.9835 97.9016 -1026.59 ENERGY: 2188500 6486.3092 12311.7765 5057.8651 250.7046 -113602.9343 1416.2334 1.1457 0.0000 35470.6261 -52608.2736 310.7716 -88078.8997 -52425.1843 310.1055 -11994.8008 159.8107 455560.0363 4.4670 2.7727 SMD 2188600 -24.645 -4.14865 -17.4122 0 -0 62.8241 PRESSURE: 2188600 -11354.3 -101.1 296.138 -101.1 -11685.6 -221.321 294.607 -227.185 -13439.6 GPRESSURE: 2188600 703.175 -120.96 277.984 -176.99 437.328 33.8893 263.91 -106.097 -1212.77 PRESSAVG: 2188600 739.126 -75.2209 62.7094 -75.2209 494.45 142.671 58.9406 137.315 -1256.34 GPRESSAVG: 2188600 737.623 -76.1337 65.5586 -65.236 501.852 141.958 57.2514 127.449 -1258.18 ENERGY: 2188600 6352.6855 12303.9822 5043.4220 243.7519 -113290.2790 1130.9640 1.3623 0.0000 35467.8376 -52746.2734 310.7471 -88214.1110 -52552.8105 311.0891 -12159.8320 -24.0881 456386.8675 -7.5866 -6.2342 SMD 2188700 -24.5829 -4.24473 -17.3912 0 -0 61.2914 PRESSURE: 2188700 -11948.9 -287.762 117.049 -287.762 -11918.2 -309.446 115.898 -309.321 -13062.2 GPRESSURE: 2188700 213.206 -199.126 195.735 -254.572 268.145 34.9436 120.33 -307.171 -1149.99 PRESSAVG: 2188700 605.616 -73.89 180.438 -73.89 398.757 12.0582 176.484 7.49643 -966.108 GPRESSAVG: 2188700 609.824 -73.9535 182.031 -73.2245 402.605 6.25973 183.049 20.0827 -971.017 ENERGY: 2188700 6439.7480 12245.8238 5018.5491 242.7338 -112837.7150 762.6722 2.0862 0.0000 35247.2334 -52878.8685 308.8143 -88126.1019 -52698.1459 309.8153 -12309.7419 -222.8789 456897.8500 12.7550 13.8041 SMD 2188800 -24.9613 -3.98834 -17.2931 0 -0 54.4068 PRESSURE: 2188800 -11271.4 214.285 248.002 214.285 -11669.1 -78.9669 241.358 -85.4318 -13406.6 GPRESSURE: 2188800 683.499 228.977 197.32 211.491 249.434 30.4941 117.811 -78.0909 -1309.81 PRESSAVG: 2188800 702.106 72.3643 142.321 72.3643 453.989 124.242 136.319 123.2 -1204.64 GPRESSAVG: 2188800 693.876 68.951 140.192 66.1175 452.049 125.453 140.187 115.062 -1200.57 ENERGY: 2188800 6412.7932 12293.6841 5032.7121 260.3327 -113194.7499 1097.1049 0.8673 0.0000 35227.4001 -52869.8557 308.6406 -88097.2557 -52686.0874 308.8935 -12115.6889 -125.6265 455992.4298 -16.1823 -18.2134 SMD 2188900 -24.6839 -3.73417 -16.9495 0 -0 30.4638 PRESSURE: 2188900 -11389.3 -72.0667 9.1324 -72.0667 -11913.8 -245.479 4.03106 -255.151 -12911 GPRESSURE: 2188900 655.543 -88.6466 82.7478 -28.3612 53.1994 -436.191 64.2358 -147.665 -920.298 PRESSAVG: 2188900 719.509 63.7676 68.7129 63.7676 231.766 51.0295 62.3745 40.5295 -1083.85 GPRESSAVG: 2188900 718.395 61.8638 65.8895 58.8522 233.872 53.5853 61.0919 47.7455 -1081.01 ENERGY: 2188900 6405.7825 12385.4317 5051.6598 234.1202 -113436.4472 1229.9303 2.0786 0.0000 35310.3615 -52817.0827 309.3674 -88127.4442 -52631.3961 309.4382 -12071.3829 -70.5185 455972.6088 -44.1905 -42.9154 SMD 2189000 -24.4768 -3.43525 -16.4886 0 0 -1.62718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2189000 -11352.4 194.472 59.7782 194.472 -11255.1 436.911 65.9299 429.188 -12660.8 GPRESSURE: 2189000 964.215 250.178 127.191 143.385 751.368 158.21 -119.613 231.625 -710.74 PRESSAVG: 2189000 735.639 67.0691 125.718 67.0691 273.603 144.688 127.609 137.335 -1087.91 GPRESSAVG: 2189000 752.004 70.8487 124.124 75.334 277.491 151.885 119.325 120.309 -1087.28 TIMING: 2189000 CPU: 50933, 0.0231998/step Wall: 50933, 0.0231998/step, 24.5596 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2189000 6387.7939 12375.6629 5068.3713 247.4016 -113411.4257 1336.3672 1.6419 0.0000 35169.4499 -52824.7370 308.1328 -87994.1868 -52639.0059 309.4488 -11756.1047 334.9473 455554.4064 -26.2231 -19.2616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2189000 WRITING COORDINATES TO DCD FILE AT STEP 2189000 WRITING COORDINATES TO RESTART FILE AT STEP 2189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2189000 FINISHED WRITING RESTART VELOCITIES SMD 2189100 -23.9236 -3.24626 -16.3042 0 0 -14.5057 PRESSURE: 2189100 -11493.3 171.075 -8.47448 171.075 -11742.5 96.7286 -8.24176 88.9402 -13141.8 GPRESSURE: 2189100 798.574 -61.4555 -20.2201 75.7886 271.215 96.8193 -33.8243 77.3446 -888.77 PRESSAVG: 2189100 699.511 18.0751 134.909 18.0751 387.717 117.525 136.35 108.05 -1142.24 GPRESSAVG: 2189100 698.168 23.2021 136.568 10.8846 381.578 111.995 143.556 108.322 -1134.66 ENERGY: 2189100 6422.1306 12280.7032 5092.4134 247.5564 -113320.2709 1212.4426 1.5140 0.0000 35088.7292 -52974.7815 307.4256 -88063.5107 -52790.5632 308.9328 -12125.8772 60.3397 455861.3363 -18.3371 -18.3045 SMD 2189200 -24.4177 -3.84919 -16.269 0 0 -17.0257 PRESSURE: 2189200 -11068 -201.3 219.361 -201.3 -11988.2 499.357 210.469 492.967 -13079.9 GPRESSURE: 2189200 1306.79 -194.181 -37.2682 -56.4271 604.49 536.367 41.0687 474.683 -568.293 PRESSAVG: 2189200 696.624 20.45 94.0651 20.45 345.235 132.775 91.9482 125.027 -1002.14 GPRESSAVG: 2189200 681.826 9.12759 94.1967 23.7086 350.971 130.375 91.9747 143.571 -1000.64 ENERGY: 2189200 6353.4814 12246.8432 5053.8412 257.7873 -113429.9277 1176.3306 2.2020 0.0000 35363.9029 -52975.5391 309.8365 -88339.4420 -52785.1441 308.7055 -12045.3545 447.6610 455207.7602 13.2389 10.7197 SMD 2189300 -24.8492 -4.18937 -16.4874 0 0 -1.91512 PRESSURE: 2189300 -11579.8 -157.088 200.829 -157.088 -11747.7 6.59761 187.602 6.39638 -12965.5 GPRESSURE: 2189300 847.773 -64.1438 12.2814 -219.407 801.828 105.08 141.261 -19.7702 -694.729 PRESSAVG: 2189300 689.067 -40.4237 148.498 -40.4237 400.93 32.7757 139.612 34.2966 -1074.56 GPRESSAVG: 2189300 693.182 -40.5324 152.968 -44.7654 407.205 42.6601 137.502 19.8538 -1077.11 ENERGY: 2189300 6378.3528 12251.7926 5014.2759 256.0917 -113534.5797 1311.7967 1.3142 0.0000 35324.1886 -52996.7672 309.4886 -88320.9558 -52809.2736 309.1170 -12097.6862 318.2908 455114.4417 5.1468 7.7587 SMD 2189400 -24.3271 -4.18694 -16.0303 0 0 -33.7435 PRESSURE: 2189400 -11916.9 -81.773 76.3857 -81.773 -12017 240.81 52.3167 232.98 -13744.1 GPRESSURE: 2189400 670.176 -189.754 274.107 -168.093 337.453 199.513 133.156 134.854 -1358.39 PRESSAVG: 2189400 748.235 33.2053 148.352 33.2053 412.448 81.8076 131.327 80.9408 -1130.87 GPRESSAVG: 2189400 746.273 45.5121 146.093 35.0317 399.128 77.5318 142.644 78.4597 -1139.4 ENERGY: 2189400 6413.1723 12386.5459 5062.1970 238.2192 -113431.3218 1153.4578 1.8200 0.0000 35157.7739 -53018.1356 308.0305 -88175.9095 -52830.5681 309.6000 -12559.3603 -116.9193 454834.2935 9.9363 2.0003 SMD 2189500 -24.1267 -3.38548 -16.1593 0 0 -24.8513 PRESSURE: 2189500 -11476.9 25.2839 330.85 25.2839 -11788.1 -138.991 308.234 -156.39 -14038.4 GPRESSURE: 2189500 839.101 12.1431 191.341 -1.33983 260.445 -80.8474 302.553 -199.483 -1438.62 PRESSAVG: 2189500 753.2 4.91773 219.663 4.91773 352.574 -9.44389 200.639 -21.7974 -1167.56 GPRESSAVG: 2189500 754.79 -3.14524 215.543 0.592558 345.649 -7.33559 187.879 -10.3245 -1165.4 ENERGY: 2189500 6452.3085 12373.9584 5072.3803 264.1207 -113481.3602 1058.6910 2.3894 0.0000 35302.0095 -52955.5023 309.2943 -88257.5118 -52768.8677 309.1216 -12434.4591 -113.0248 455591.5375 -20.5945 -21.6534 SMD 2189600 -24.4862 -2.69723 -16.3546 0 0 -11.3515 PRESSURE: 2189600 -11064.4 -145.359 518.873 -145.359 -11277.1 -353.705 510.287 -368.14 -13336.5 GPRESSURE: 2189600 1146.84 -199.325 432.247 25.9403 636.642 -246.448 539.776 -317.637 -1187.24 PRESSAVG: 2189600 779.587 -80.5231 279.562 -80.5231 340.007 -116.675 266.563 -130.791 -1068.52 GPRESSAVG: 2189600 773.981 -81.6453 282.058 -67.0996 344.573 -118.836 273.931 -133.338 -1065.77 ENERGY: 2189600 6349.7204 12218.7800 5014.3632 232.2381 -113646.0486 1538.7877 1.7998 0.0000 35315.7046 -52974.6548 309.4142 -88290.3594 -52791.0646 310.0458 -11892.6660 198.7487 455725.4934 17.0254 17.5930 SMD 2189700 -24.5812 -2.53159 -16.5977 0 -0 5.46679 PRESSURE: 2189700 -11396.3 158.781 171.785 158.781 -11505.7 -257.879 164.774 -268.065 -13374.6 GPRESSURE: 2189700 561.176 167.338 90.616 170.668 317.276 29.4872 262.175 22.9099 -1144.84 PRESSAVG: 2189700 777.12 -16.6338 168.178 -16.6338 433.517 -2.14973 159.543 -12.7495 -1130.5 GPRESSAVG: 2189700 778.6 -9.68251 163.976 -11.7152 430.569 1.07569 159.051 -15.1568 -1128.93 ENERGY: 2189700 6387.1677 12331.8334 5076.0792 257.5883 -113331.4426 1133.1553 2.9418 0.0000 35118.9508 -53023.7261 307.6904 -88142.6769 -52839.6379 309.6312 -12092.2076 -88.7964 456569.7176 26.7118 26.7461 SMD 2189800 -24.1427 -2.53326 -16.1832 0 0 -23.3992 PRESSURE: 2189800 -11319.1 -116.41 418.618 -116.41 -11652.4 54.453 405.319 40.4928 -13397.5 GPRESSURE: 2189800 753.941 -228.668 430.832 -133.328 250.256 89.3517 317.879 201.999 -1088.6 PRESSAVG: 2189800 722.698 -52.887 193.662 -52.887 297.93 -9.81377 183.794 -23.5989 -991.893 GPRESSAVG: 2189800 724.015 -64.4594 199.326 -58.564 310.041 -20.5347 178.263 -9.79405 -995.452 ENERGY: 2189800 6439.3942 12383.5691 5033.9139 252.6854 -113649.3392 1282.4677 2.9430 0.0000 35272.8437 -52981.5221 309.0387 -88254.3659 -52797.4321 309.2608 -12122.9735 -28.1342 455222.9786 9.5780 12.8680 SMD 2189900 -23.7742 -2.49415 -16.0756 0 0 -30.9477 PRESSURE: 2189900 -11434.7 116.176 4.7534 116.176 -11618.5 81.9006 -4.25797 72.884 -13044 GPRESSURE: 2189900 867.765 49.8372 147.455 228.967 694.859 46.1412 109.678 74.0951 -904.3 PRESSAVG: 2189900 741.953 -27.75 97.6158 -27.75 308.314 -10.1759 85.1728 -21.5523 -1059.08 GPRESSAVG: 2189900 753.746 -23.736 99.634 -39.4574 312.495 -3.94678 92.9509 -30.9213 -1061.64 ENERGY: 2189900 6455.0391 12394.1833 5026.7905 242.7987 -113325.5838 1312.8184 1.4606 0.0000 34994.5576 -52897.9356 306.6005 -87892.4932 -52715.2002 309.3252 -12032.4230 219.4414 455622.8579 -2.9365 1.5340 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2190000 -23.7337 -2.33064 -16.1971 0 0 -22.5725 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2190000 -11654.2 -322.046 -27.5488 -322.046 -11754.6 68.161 -39.5487 68.316 -13117.1 GPRESSURE: 2190000 905.393 -98.8931 67.5873 -206.845 700.061 65.1838 -40.1902 98.6606 -900.756 PRESSAVG: 2190000 787.409 -88.1732 71.8257 -88.1732 313.003 -13.0255 62.7725 -18.4826 -1122.6 GPRESSAVG: 2190000 787.393 -80.3141 74.8165 -77.9697 306.705 -7.82412 60.6998 -18.2122 -1114.7 TIMING: 2190000 CPU: 50956.2, 0.0232407/step Wall: 50956.2, 0.0232407/step, 24.5964 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190000 6391.7263 12442.6635 5077.2387 227.1773 -113613.2899 1314.4998 0.5889 0.0000 35277.8052 -52881.5902 309.0822 -88159.3954 -52693.3716 309.1579 -12175.2819 234.8993 454663.3128 -7.3968 -6.8660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2190000 WRITING COORDINATES TO DCD FILE AT STEP 2190000 WRITING COORDINATES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART VELOCITIES SMD 2190100 -24.1946 -2.33387 -16.2862 0 0 -16.4551 PRESSURE: 2190100 -11925 -43.5179 58.7867 -43.5179 -11974.4 -184.808 41.8433 -177.201 -13416.7 GPRESSURE: 2190100 497.04 -179.589 -32.4885 -147.309 300.583 67.1309 156.433 -40.0528 -984.889 PRESSAVG: 2190100 623.755 -148.354 98.3613 -148.354 441.929 31.9766 82.7313 35.6449 -1003.56 GPRESSAVG: 2190100 618.987 -144.055 98.1453 -144.092 435.806 25.7062 83.2 32.1766 -1006.36 ENERGY: 2190100 6399.9574 12512.4201 5100.4981 238.2237 -113189.7954 936.2318 1.0844 0.0000 35019.1169 -52982.2631 306.8157 -88001.3800 -52794.7173 308.6686 -12438.7265 -62.4219 456051.1644 20.7071 16.1450 SMD 2190200 -24.3471 -2.27191 -15.6733 0 0 -59.1061 PRESSURE: 2190200 -11927.1 -328.35 278.61 -328.35 -12488.2 -312.46 266.993 -311.767 -13872.1 GPRESSURE: 2190200 520.608 -382.964 99.7888 -273.556 181.352 -182.605 430.857 -47.4177 -1602.41 PRESSAVG: 2190200 642.721 -45.3169 39.4375 -45.3169 445.887 27.9249 28.9734 32.0222 -1140.79 GPRESSAVG: 2190200 636.231 -58.1554 41.1103 -44.3238 446.957 26.5296 29.4689 42.1334 -1142.66 ENERGY: 2190200 6486.4045 12328.0002 5054.1812 249.9599 -113363.2146 1012.5395 0.7074 0.0000 35147.4261 -53083.9958 307.9399 -88231.4220 -52897.1578 309.3114 -12762.4460 -300.1513 455604.5666 -17.3956 -19.8238 SMD 2190300 -24.1164 -2.26266 -15.7119 0 0 -56.4907 PRESSURE: 2190300 -11581.4 -139.383 99.7114 -139.383 -11783.6 -304.442 73.835 -309.253 -13491.4 GPRESSURE: 2190300 919.42 -56.7395 80.9344 -191.484 584.27 -193.694 194.336 -319.657 -1289.91 PRESSAVG: 2190300 647.988 -156.305 151.988 -156.305 414.691 88.4999 133.651 86.5563 -1033.31 GPRESSAVG: 2190300 641.074 -147.306 147.022 -169.47 407.889 90.7598 137.184 79.8294 -1032.16 ENERGY: 2190300 6366.0181 12332.2868 5029.5943 240.9783 -113390.2560 1138.7336 2.0058 0.0000 35252.4933 -53028.1459 308.8604 -88280.6391 -52838.8226 309.1750 -12285.4615 71.2612 454675.9605 9.7881 5.6009 SMD 2190400 -23.9584 -2.51473 -16.0868 0 0 -30.5168 PRESSURE: 2190400 -11107.8 -302.104 123.925 -302.104 -11651.5 246.175 99.767 247.313 -13309.4 GPRESSURE: 2190400 976.278 -74.3729 137.278 -104.373 291.991 177.846 -12.5971 197.96 -1261.44 PRESSAVG: 2190400 730.153 -157.302 57.6964 -157.302 444.376 -15.1302 31.4308 -18.638 -1220.32 GPRESSAVG: 2190400 740.029 -157.669 62.9291 -149.044 447.183 -22.9341 29.991 -17.4607 -1225.35 ENERGY: 2190400 6459.8468 12290.5521 5080.0770 246.2461 -113480.1886 1240.4728 1.7069 0.0000 35126.3097 -53034.9772 307.7549 -88161.2869 -52855.5136 309.1363 -12022.9012 2.2767 455873.5390 -15.2635 -12.7128 SMD 2190500 -24.0378 -2.99798 -16.1004 0 0 -29.6393 PRESSURE: 2190500 -11243.5 -336.955 183.415 -336.955 -11894.6 2.66446 169.426 -1.48194 -13217.9 GPRESSURE: 2190500 336.555 -262.068 275.06 -110.704 229.588 17.8001 150.719 -42.509 -1326.92 PRESSAVG: 2190500 739.677 -174.232 122.891 -174.232 372.72 130.562 103.872 129.877 -1126.24 GPRESSAVG: 2190500 742.453 -181.694 121.695 -179.778 377.337 125.586 99.6271 133.59 -1126.25 ENERGY: 2190500 6439.2856 12233.2879 5109.1099 244.9270 -113268.5698 942.5709 0.6875 0.0000 35205.5385 -53093.1624 308.4490 -88298.7009 -52903.5963 308.3845 -12118.6662 -253.5921 456611.0374 -4.6142 -2.1535 SMD 2190600 -24.2003 -3.25248 -15.8209 0 0 -49.1263 PRESSURE: 2190600 -11373.6 -514.039 -48.1804 -514.039 -11790.2 171.996 -68.2223 168.96 -12588.5 GPRESSURE: 2190600 665.677 -349.559 -153.586 -274.791 530.251 47.3622 37.4972 24.5167 -713.323 PRESSAVG: 2190600 658.079 -150.392 169.999 -150.392 401.33 90.2708 155.023 86.0906 -1088.79 GPRESSAVG: 2190600 652.597 -152.227 166.572 -150.06 403.713 106.425 152.49 81.4821 -1073.87 ENERGY: 2190600 6396.3492 12336.1790 5106.9153 267.1073 -113371.5857 1017.3808 0.9963 0.0000 35176.3253 -53070.3325 308.1931 -88246.6578 -52881.4463 308.5747 -11917.4595 160.8679 455494.7279 -9.7939 -5.8540 SMD 2190700 -24.3 -2.99037 -15.8755 0 0 -45.4025 PRESSURE: 2190700 -12288.4 -63.3036 17.3646 -63.3036 -11882.9 6.32765 1.4516 5.15691 -13429.1 GPRESSURE: 2190700 314.935 -69.5441 8.87654 -267.169 443.56 33.6567 -82.2462 -54.7657 -1204.64 PRESSAVG: 2190700 620.549 -184.702 85.8113 -184.702 368.817 130.578 66.5909 129.67 -989.237 GPRESSAVG: 2190700 634.04 -182.882 88.1024 -179.269 374.684 137.084 68.3677 123.257 -998.009 ENERGY: 2190700 6410.3234 12260.1521 5029.9472 251.9671 -113247.4305 1079.1789 0.9075 0.0000 35088.5557 -53126.3985 307.4241 -88214.9542 -52942.3963 308.6520 -12533.4720 -148.7148 455203.2601 0.0431 3.5716 SMD 2190800 -24.0398 -2.44189 -15.7201 0 0 -56.2721 PRESSURE: 2190800 -11768.8 -392.64 145.149 -392.64 -12148.8 32.7938 135.712 28.7619 -13286.1 GPRESSURE: 2190800 987.566 -420.062 81.1523 -288.733 358.301 -0.621765 226.581 111.093 -780.366 PRESSAVG: 2190800 583.673 -290.797 91.576 -290.797 442.655 73.728 82.956 74.6873 -942.793 GPRESSAVG: 2190800 591.043 -292.492 94.0385 -295.538 432.43 61.6371 81.8926 77.2535 -940.848 ENERGY: 2190800 6402.3028 12337.6879 5054.7616 211.4862 -113354.3718 1139.6499 0.8068 0.0000 35068.7687 -53138.9079 307.2507 -88207.6767 -52957.4332 309.1945 -12401.2329 188.5003 455619.6615 27.8452 27.5416 SMD 2190900 -23.9981 -1.77889 -15.6868 0 0 -58.6532 PRESSURE: 2190900 -12356.9 -228.079 196.037 -228.079 -13172.2 280.243 191.175 278.924 -13786.1 GPRESSURE: 2190900 417.762 -237.468 185.837 -164.92 -286.902 117.597 145.011 248.27 -1510.84 PRESSAVG: 2190900 689.145 -114.643 98.6448 -114.643 426.659 48.2748 84.6057 43.3352 -1063.45 GPRESSAVG: 2190900 671.378 -113.57 96.0358 -102.778 427.266 44.6259 89.6979 52.6171 -1066.41 ENERGY: 2190900 6486.6694 12298.8016 5052.8058 235.3529 -113385.7800 968.1158 0.3308 0.0000 35212.9432 -53130.7606 308.5139 -88343.7038 -52941.4376 308.9893 -13105.0816 -459.9936 455173.7298 17.4510 10.7453 SMD 2191000 -24.0473 -2.09689 -16.2811 0 0 -17.4321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2191000 -11965.1 123.957 166.441 123.957 -12372 126.426 172.152 123.263 -13693 GPRESSURE: 2191000 659.026 194.165 233.82 -10.8305 109.227 159.941 61.5774 85.5029 -1183.96 PRESSAVG: 2191000 650.563 -11.8577 37.3378 -11.8577 303.123 53.7568 46.4095 42.8178 -1056.67 GPRESSAVG: 2191000 659.355 -15.5604 40.6317 -28.4325 298.136 55.6608 34.4468 36.7512 -1065.13 TIMING: 2191000 CPU: 50979.5, 0.0233284/step Wall: 50979.5, 0.0233284/step, 24.6828 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2191000 6432.6780 12344.7110 5028.4274 250.1102 -113480.7007 1316.2646 0.7633 0.0000 34967.8648 -53139.8815 306.3667 -88107.7462 -52956.8613 308.3036 -12676.7153 -138.5694 455775.9855 -34.3297 -35.8812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2191000 WRITING COORDINATES TO DCD FILE AT STEP 2191000 WRITING COORDINATES TO RESTART FILE AT STEP 2191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2191000 FINISHED WRITING RESTART VELOCITIES SMD 2191100 -24.2345 -2.19753 -15.7313 0 0 -55.6999 PRESSURE: 2191100 -11665 82.33 128.38 82.33 -11684.6 118.589 147.392 110.076 -13536.8 GPRESSURE: 2191100 702.719 178.966 102.366 244.46 548.125 149.009 264.082 276.7 -1453.85 PRESSAVG: 2191100 790.526 -29.3567 99.0064 -29.3567 347.623 179.11 110.069 174.975 -1153.28 GPRESSAVG: 2191100 781.169 -31.381 91.6306 -20.9728 356.585 173.448 114.634 175.851 -1155.06 ENERGY: 2191100 6440.5226 12263.2590 5072.7863 260.1805 -113434.9109 1081.3801 1.0183 0.0000 35117.6760 -53198.0882 307.6792 -88315.7642 -53016.4804 308.5722 -12295.4510 -67.6699 455813.9917 -5.0440 -5.7701 SMD 2191200 -23.9723 -1.80201 -15.5862 0 0 -65.8552 PRESSURE: 2191200 -11295.5 40.4137 117.94 40.4137 -11795.3 197.772 128.372 196.413 -13842 GPRESSURE: 2191200 605.101 -133.098 255.546 -108.375 397.989 110.04 162.063 106.71 -1615.36 PRESSAVG: 2191200 743.102 -60.3673 69.8214 -60.3673 488.903 56.99 82.6612 51.1793 -1184.17 GPRESSAVG: 2191200 742.977 -53.0946 77.9851 -62.0301 482.478 58.9035 90.0807 50.8117 -1177.03 ENERGY: 2191200 6373.5256 12195.3123 5057.9563 237.5372 -113470.1046 1148.2465 0.5430 0.0000 35266.2999 -53190.6839 308.9814 -88456.9839 -53001.1447 308.4346 -12310.9523 -204.0888 455727.4648 15.9459 16.1415 SMD 2191300 -24.0282 -1.78424 -15.6597 0 0 -60.8167 PRESSURE: 2191300 -11062.3 -134.064 187.174 -134.064 -11632.7 65.821 192.381 56.7418 -12246.3 GPRESSURE: 2191300 1006.06 35.893 67.5563 -96.2591 834.39 24.1519 16.7421 -2.69035 -308.078 PRESSAVG: 2191300 609.952 32.6361 124.436 32.6361 409.459 -26.4595 136.282 -33.9541 -1054.32 GPRESSAVG: 2191300 609.274 26.6952 125.132 36.0077 412.877 -24.5002 134.921 -30.2944 -1050.66 ENERGY: 2191300 6451.8889 12216.2416 5077.3388 255.3852 -113521.9307 1379.0038 0.6109 0.0000 35076.0720 -53065.3895 307.3147 -88141.4615 -52880.8192 308.5967 -11647.0947 510.7910 455229.7834 -11.6355 -9.5021 SMD 2191400 -23.8501 -2.01588 -15.3495 0 0 -82.4384 PRESSURE: 2191400 -11229.8 160.116 262.739 160.116 -11565.5 -10.4407 258.309 -16.2618 -13222.6 GPRESSURE: 2191400 519.162 119.535 340.975 157.779 581.118 -147.647 151.026 -39.2909 -1155.06 PRESSAVG: 2191400 756.866 80.4007 146.071 80.4007 463.239 -75.1578 141.782 -85.7199 -1128.61 GPRESSAVG: 2191400 753.764 81.4167 137.923 82.1607 468.411 -71.2663 130.498 -91.8572 -1125.67 ENERGY: 2191400 6436.0981 12292.6374 5066.7275 231.0817 -113273.8187 1177.3088 0.3639 0.0000 34969.9608 -53099.6404 306.3850 -88069.6011 -52915.3331 308.4305 -12005.9655 -18.2600 456846.6335 30.4990 32.1665 SMD 2191500 -23.7888 -2.15813 -15.1658 0 0 -95.2669 PRESSURE: 2191500 -11051.9 -54.0651 -62.6925 -54.0651 -11976.4 -166.664 -64.636 -176.201 -13424 GPRESSURE: 2191500 899.201 0.408342 0.10387 -162.486 154.677 -38.5855 -28.0901 -137.872 -1197.89 PRESSAVG: 2191500 668.878 -33.3991 98.9174 -33.3991 457.26 -23.3636 94.9788 -32.1261 -1108.78 GPRESSAVG: 2191500 669.702 -22.0935 100.655 -41.8581 457.654 -19.3792 113.024 -27.8509 -1108.8 ENERGY: 2191500 6434.6674 12349.1288 5057.0480 252.9907 -113625.1541 1355.6323 0.5318 0.0000 35053.6513 -53121.5040 307.1183 -88175.1552 -52931.9904 308.0141 -12150.7584 -48.0045 456616.5722 5.7878 6.1857 SMD 2191600 -24.2496 -2.24821 -15.4231 0 0 -77.4611 PRESSURE: 2191600 -10889.4 -428.277 84.2841 -428.277 -11551.7 -519.151 75.6976 -520.462 -13653.8 GPRESSURE: 2191600 1270.04 -189.78 -62.68 -168.147 504.266 -57.8103 152.431 -186.911 -1053.16 PRESSAVG: 2191600 745.549 65.2381 120.063 65.2381 440.721 -63.0986 117.992 -70.399 -1136.29 GPRESSAVG: 2191600 755.365 46.827 122.496 79.3253 433.206 -68.8939 111.536 -65.8142 -1138.55 ENERGY: 2191600 6387.2092 12284.2709 5033.4050 248.4484 -113792.9794 1566.6435 0.3471 0.0000 35304.4041 -52968.2512 309.3152 -88272.6553 -52783.3242 309.0685 -12031.5906 240.3814 455645.4888 16.6611 16.6750 SMD 2191700 -24.1865 -2.48222 -15.9262 0 0 -42.5751 PRESSURE: 2191700 -11476.7 -481.245 240.233 -481.245 -12023.1 -344.802 231.758 -339.061 -13450 GPRESSURE: 2191700 479.186 -276.514 341.256 -185.163 334.894 27.7228 282.986 -68.9937 -1046.13 PRESSAVG: 2191700 849.085 -75.921 52.8223 -75.921 442.074 -35.5955 43.2451 -29.6073 -1277.63 GPRESSAVG: 2191700 844.567 -73.5688 50.4233 -81.2305 439.928 -28.8119 40.3388 -17.1777 -1273.17 ENERGY: 2191700 6438.2787 12203.8036 5093.1445 257.0122 -113609.4312 1523.0509 0.4713 0.0000 35146.5624 -52947.1074 307.9323 -88093.6699 -52757.6339 309.4952 -12316.5889 -77.3506 456361.9623 4.5099 3.7766 SMD 2191800 -23.637 -2.9317 -16.5373 0 0 -0.18786 PRESSURE: 2191800 -11747.7 -109.445 111.552 -109.445 -11889.6 -156.231 119.451 -155.435 -14128.9 GPRESSURE: 2191800 532.39 -54.7907 183.579 75.1611 496.456 39.2259 58.8833 -100.781 -1643.17 PRESSAVG: 2191800 734.591 -130.065 56.7281 -130.065 411.167 23.503 57.8547 24.574 -1167.07 GPRESSAVG: 2191800 739.086 -117.154 57.2762 -138.531 424.147 20.1062 59.7134 0.585938 -1174.1 ENERGY: 2191800 6425.1600 12147.8703 5063.1724 249.3816 -113451.9428 1220.3442 0.3785 0.0000 35473.0407 -52872.5951 310.7927 -88345.6358 -52683.9331 309.1905 -12588.7523 -204.7754 457785.3874 -7.1035 -3.6220 SMD 2191900 -23.6802 -3.02616 -16.0353 0 0 -35.1334 PRESSURE: 2191900 -11530.2 -142.391 77.1342 -142.391 -11895.5 -33.1113 78.7103 -40.8285 -13306.2 GPRESSURE: 2191900 962.706 -179.187 156.664 56.5401 731.073 82.3253 228.554 49.081 -1095.05 PRESSAVG: 2191900 693.439 -73.2477 82.3438 -73.2477 437.472 -61.7614 89.9646 -65.865 -1166.63 GPRESSAVG: 2191900 687.919 -77.8455 82.3871 -61.4363 437.009 -64.7071 81.3425 -57.0037 -1169.84 ENERGY: 2191900 6462.2895 12180.7392 5114.1805 242.6828 -113454.1943 1231.4440 0.7542 0.0000 35353.8680 -52868.2361 309.7486 -88222.1041 -52676.1556 309.7335 -12243.9762 199.5763 456244.6021 -11.9069 -14.9692 SMD 2192000 -23.9095 -2.67771 -15.4453 0 0 -76.1949 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2192000 -11891.5 456.073 -133.727 456.073 -11514.4 10.6489 -143.457 -3.16539 -12990.8 GPRESSURE: 2192000 560.496 205.732 -56.1553 168.215 488.388 52.4753 -49.3141 11.8668 -887.962 PRESSAVG: 2192000 722.213 78.9092 -47.8345 78.9092 428.146 21.8187 -54.0663 10.6505 -1156 GPRESSAVG: 2192000 720.26 80.0841 -49.3071 65.6589 416.133 27.3943 -47.6671 1.4441 -1153.96 TIMING: 2192000 CPU: 51002.7, 0.0231722/step Wall: 51002.7, 0.0231722/step, 24.511 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2192000 6452.2662 12246.3781 5027.6526 253.7925 -113732.2273 1537.4213 1.5898 0.0000 35477.7419 -52735.3849 310.8339 -88213.1268 -52555.3852 310.2785 -12132.2242 53.6408 456729.4159 -1.8809 -5.8544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2192000 WRITING COORDINATES TO DCD FILE AT STEP 2192000 WRITING COORDINATES TO RESTART FILE AT STEP 2192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2192000 FINISHED WRITING RESTART VELOCITIES SMD 2192100 -24.3417 -2.58854 -14.9064 0 0 -113.71 PRESSURE: 2192100 -11811.4 229.966 -513.481 229.966 -11977.2 77.4192 -506.166 69.5328 -12842.8 GPRESSURE: 2192100 312.808 155.831 -291.934 97.7447 350.739 31.2112 -443.987 106.814 -914.725 PRESSAVG: 2192100 658.263 43.4545 -38.1128 43.4545 491.054 3.60693 -33.9559 -6.97272 -1194.85 GPRESSAVG: 2192100 664.132 38.8277 -36.7909 49.0597 496.255 -9.80351 -30.2974 -2.7635 -1196.82 ENERGY: 2192100 6382.5510 12408.6201 5033.3744 248.3454 -113337.6660 1181.6498 0.6940 0.0000 35375.0578 -52707.3735 309.9343 -88082.4313 -52512.4657 309.8889 -12210.4874 -83.7261 456962.0827 -15.1775 -12.1447 SMD 2192200 -24.6363 -2.85979 -15.3838 0 0 -80.6094 PRESSURE: 2192200 -11688.8 132.552 99.7074 132.552 -11592.8 85.1642 93.1268 74.84 -12661.6 GPRESSURE: 2192200 701.2 79.1294 216.326 131.019 624.569 188.739 193.398 74.2713 -526.707 PRESSAVG: 2192200 551.77 -101.75 -69.2178 -101.75 438.918 55.6108 -72.6216 48.2569 -979.532 GPRESSAVG: 2192200 541.016 -100.287 -76.1178 -105.435 449.963 65.7724 -75.083 34.5189 -984.346 ENERGY: 2192200 6334.6357 12336.5822 5025.2723 247.8101 -113177.0074 1125.5587 0.9917 0.0000 35531.7506 -52574.4062 311.3071 -88106.1567 -52383.1153 310.0608 -11981.0915 266.3539 456902.2356 3.7190 2.2109 LDB: ============= START OF LOAD BALANCING ============== 51051.7 LDB: ============== END OF LOAD BALANCING =============== 51051.7 SMD 2192300 -24.4667 -2.90129 -16.3456 0 0 -13.8549 PRESSURE: 2192300 -11152.3 -105.386 123.364 -105.386 -11737.1 50.4522 111.373 41.6566 -12836 GPRESSURE: 2192300 1028.75 35.828 349.896 27.5658 321.176 -129.573 281.838 123.188 -749.927 PRESSAVG: 2192300 658.924 -75.7689 -3.66561 -75.7689 368.932 47.4406 -11.796 36.4387 -1109.22 GPRESSAVG: 2192300 661.938 -75.0855 5.20283 -78.939 358.389 46.4806 -12.4717 44.3535 -1106.72 ENERGY: 2192300 6478.2530 12315.6339 5117.2700 242.6720 -113377.8423 1332.5629 0.7688 0.0000 35323.5459 -52567.1360 309.4829 -87890.6819 -52386.7410 310.7666 -11908.4649 199.9993 456254.5536 -27.1216 -28.7970 LDB: ============= START OF LOAD BALANCING ============== 51054 LDB: TIME 51054 LOAD: AVG 1.54279 MAX 1.58829 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2592 LDB: TIME 51054 LOAD: AVG 1.54279 MAX 1.58829 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2592 LDB: ============== END OF LOAD BALANCING =============== 51054 SMD 2192400 -24.4979 -2.76377 -16.8896 0 -0 23.8743 PRESSURE: 2192400 -11275.2 -324.036 -468.781 -324.036 -11051.8 -220.952 -478.002 -229.423 -13586.8 GPRESSURE: 2192400 666.614 -243.378 -300.422 -146.237 576.615 -93.8808 -321.358 42.753 -1195.06 PRESSAVG: 2192400 647.836 -4.21501 28.4497 -4.21501 507.067 -62.1194 18.8841 -74.7992 -1115.28 GPRESSAVG: 2192400 650.54 -0.125211 30.854 3.48509 509.584 -65.5086 24.6309 -66.114 -1113.22 ENERGY: 2192400 6499.3311 12334.0057 5062.3712 238.0927 -113162.9248 1311.6717 0.4548 0.0000 35078.4152 -52638.5824 307.3353 -87716.9975 -52461.6318 309.8377 -11971.2769 16.0550 456834.3325 13.2065 15.6351 SMD 2192500 -24.9373 -2.97375 -16.2565 0 0 -20.1824 PRESSURE: 2192500 -11477.4 -113.896 -114.244 -113.896 -11086.4 273.721 -109.04 259.326 -13214.7 GPRESSURE: 2192500 734.469 -8.09472 -68.0051 -13.8167 732.163 132.596 -197.91 299.405 -753.575 PRESSAVG: 2192500 554.983 11.5018 -14.2966 11.5018 608.254 57.9158 -18.864 51.1058 -1247.49 GPRESSAVG: 2192500 562.397 14.479 -22.334 7.41047 608.293 68.286 -27.7807 42.9153 -1235.97 ENERGY: 2192500 6515.6428 12275.8564 5053.2235 257.5845 -113374.4250 1402.3075 0.5087 0.0000 35333.4353 -52535.8661 309.5696 -87869.3014 -52350.5554 310.2715 -11926.1885 237.6857 457010.4268 -28.0852 -21.7607 SMD 2192600 -24.1525 -3.03476 -15.591 0 0 -66.4934 PRESSURE: 2192600 -11977.4 -169.506 -103.471 -169.506 -12153.9 289.402 -127.062 277.875 -13807.6 GPRESSURE: 2192600 176.164 -143.255 -57.8784 -200.289 70.9973 248.38 -72.7203 243.369 -1600.95 PRESSAVG: 2192600 691.178 45.6428 99.3982 45.6428 497.806 128.85 79.2234 120.485 -1092.97 GPRESSAVG: 2192600 688.374 35.1683 100.843 54.3658 501.748 119.342 68.1568 116.25 -1102.97 ENERGY: 2192600 6455.4134 12374.5117 5079.4609 226.4659 -113000.1511 1082.5746 1.6551 0.0000 35137.3716 -52642.6978 307.8518 -87780.0694 -52460.0253 310.2855 -12646.2999 -451.2623 457355.1107 32.0043 29.0502 SMD 2192700 -23.501 -2.92721 -15.5849 0 0 -66.9851 PRESSURE: 2192700 -11648.5 -227.814 105.233 -227.814 -11615.6 266.754 87.5286 256.926 -13339.2 GPRESSURE: 2192700 523.03 29.5805 -35.5693 -67.4781 423.906 127.845 106.246 393.607 -921.917 PRESSAVG: 2192700 734.612 -43.3232 -68.7465 -43.3232 420.023 97.9911 -92.5227 84.1117 -1204.62 GPRESSAVG: 2192700 729.753 -31.0132 -68.6267 -40.7693 418.558 94.1821 -77.5157 95.7974 -1206.39 ENERGY: 2192700 6381.4008 12320.1823 5082.4156 255.9073 -113415.7180 1355.0798 1.5332 0.0000 35400.9820 -52618.2171 310.1614 -88019.1991 -52428.4423 309.8795 -12201.1183 8.3396 456572.2596 -16.6617 -19.3594 SMD 2192800 -23.6217 -3.02262 -15.6578 0 0 -61.9859 PRESSURE: 2192800 -11751.5 -203.183 338.918 -203.183 -12185.5 164.397 318.154 159.044 -13542.9 GPRESSURE: 2192800 374.495 -116.974 330.092 -218.665 261.187 48.888 303.438 103.739 -1097.41 PRESSAVG: 2192800 793.098 27.7375 104.969 27.7375 386.855 212.936 84.7219 206.763 -1130.17 GPRESSAVG: 2192800 790.811 20.7071 111.565 27.251 385.661 210.544 78.0053 202.54 -1128.79 ENERGY: 2192800 6405.6156 12371.7206 5027.1906 245.9613 -113155.8071 1125.8483 1.6641 0.0000 35309.5617 -52668.2450 309.3604 -87977.8067 -52483.5174 309.7499 -12493.2743 -153.9089 454995.5314 16.5946 15.8952 SMD 2192900 -24.313 -3.36556 -15.915 0 0 -44.1876 PRESSURE: 2192900 -10957.6 -151.475 169.985 -151.475 -12068.5 358.654 152.808 349.483 -13013.3 GPRESSURE: 2192900 1111.48 37.399 87.1069 4.52294 349.987 137.11 36.4516 267.393 -737.127 PRESSAVG: 2192900 705.696 -104.957 1.03843 -104.957 338.981 90.3867 -18.7004 84.0578 -1022.21 GPRESSAVG: 2192900 703.797 -101.505 0.0585287 -106.035 342.811 97.2291 -21.0083 84.186 -1025.27 ENERGY: 2192900 6396.1952 12354.4491 5103.4132 249.1860 -113228.2152 1227.3556 0.9753 0.0000 35175.2538 -52721.3870 308.1837 -87896.6408 -52535.5462 309.7539 -12013.1246 241.4462 455486.1949 7.4890 7.1127 SMD 2193000 -24.4919 -3.80494 -15.9652 0 0 -40.7702 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2193000 -11243.3 -184.3 -349.034 -184.3 -11288.6 129.174 -363.78 116.284 -12606.6 GPRESSURE: 2193000 839.341 -109.296 -297.307 213.252 929.543 111.007 -199.776 156.119 -386.742 PRESSAVG: 2193000 604.74 -77.9996 24.8683 -77.9996 358.318 150.195 10.2257 136.326 -968.359 GPRESSAVG: 2193000 614.428 -76.6858 13.8217 -75.5344 346.706 147.265 17.0301 132.073 -976.937 TIMING: 2193000 CPU: 51025.8, 0.0231263/step Wall: 51025.8, 0.0231263/step, 24.4561 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2193000 6387.4000 12216.1787 5089.8632 246.7346 -113326.3663 1367.5580 1.4728 0.0000 35362.1828 -52654.9761 309.8215 -88017.1589 -52466.8966 309.6138 -11712.8609 460.7142 455223.9209 -1.7671 -5.2677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2193000 WRITING COORDINATES TO DCD FILE AT STEP 2193000 WRITING COORDINATES TO RESTART FILE AT STEP 2193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2193000 FINISHED WRITING RESTART VELOCITIES SMD 2193100 -23.8136 -3.44875 -15.9875 0 0 -39.2892 PRESSURE: 2193100 -11584.5 -116.746 -8.56131 -116.746 -11748.9 251.915 -5.59828 234.375 -13020.1 GPRESSURE: 2193100 274.927 -200.721 82.0647 36.7377 152.711 103.987 210.69 245.428 -929.712 PRESSAVG: 2193100 652.049 -149.772 56.4199 -149.772 358.89 150.887 53.1993 138.982 -1018.41 GPRESSAVG: 2193100 644.337 -157.029 59.2995 -144.573 364.595 145.053 52.2214 144.798 -1019.24 ENERGY: 2193100 6345.8017 12317.2203 5082.6555 248.3697 -113115.8759 1138.5383 1.2689 0.0000 35346.8681 -52635.1532 309.6873 -87982.0213 -52440.9285 309.8614 -12117.8034 -167.3580 455933.9031 -2.4888 -3.4373 SMD 2193200 -23.5279 -3.29591 -16.2021 0 0 -24.4521 PRESSURE: 2193200 -10956.8 163.329 -112.423 163.329 -11572.2 -2.64159 -116.304 -12.3761 -13064.9 GPRESSURE: 2193200 1016.89 138.55 -37.7675 204.279 569.068 -50.0698 9.40151 50.0116 -930.062 PRESSAVG: 2193200 760.379 -87.1736 110.39 -87.1736 420.264 182.279 111.319 170.354 -1122.38 GPRESSAVG: 2193200 759.842 -76.71 109.177 -107.826 421.509 196.692 111.586 164.035 -1110.12 ENERGY: 2193200 6457.5771 12228.6067 5043.8446 220.6067 -113522.5805 1391.0600 0.9181 0.0000 35563.4275 -52616.5397 311.5846 -88179.9673 -52433.1657 310.1533 -11864.6110 218.6312 454212.3416 19.4224 23.7453 SMD 2193300 -23.9208 -3.83992 -16.9797 0 -0 29.5089 PRESSURE: 2193300 -10909.2 44.667 151.667 44.667 -11673.3 77.289 157.036 73.477 -12936.7 GPRESSURE: 2193300 1063.5 -171.683 8.01879 131.349 189.836 46.6861 156.9 263.858 -1215.34 PRESSAVG: 2193300 793.708 -28.2436 73.6976 -28.2436 216.889 93.4103 75.8189 87.6242 -1068.86 GPRESSAVG: 2193300 802.699 -37.5001 72.47 -18.8341 218.552 88.4361 77.6688 87.9016 -1066.31 ENERGY: 2193300 6387.9623 12266.5208 5096.5120 260.5437 -113103.9604 1171.8835 0.8777 0.0000 35339.7109 -52579.9497 309.6246 -87919.6605 -52393.8561 310.7203 -11839.7388 12.6633 455338.7827 -19.4218 -15.0194 SMD 2193400 -24.4248 -4.31565 -17.3931 0 -0 58.1616 PRESSURE: 2193400 -11827.7 -304.162 8.92626 -304.162 -12121.7 220.019 -3.60575 206.333 -12961.2 GPRESSURE: 2193400 310.521 -19.3177 -120.743 -223.606 371.32 222.779 -18.6889 121.159 -1231.75 PRESSAVG: 2193400 789.502 -117.468 22.0922 -117.468 296.349 118.555 20.7548 111.139 -1002.7 GPRESSAVG: 2193400 790.761 -114.472 31.0641 -111.11 297.428 120.319 11.2402 116.615 -1004.8 ENERGY: 2193400 6471.9032 12287.0685 4971.3367 254.1327 -113076.8954 1095.0542 1.1516 0.0000 35342.7856 -52653.4627 309.6515 -87996.2483 -52474.4758 310.3617 -12303.5413 -183.3037 455963.6989 27.7155 27.7956 SMD 2193500 -23.927 -4.00169 -17.0684 0 -0 35.5298 PRESSURE: 2193500 -11801.4 -337.234 208.962 -337.234 -12185.7 -58.9013 210.842 -72.1556 -12569.7 GPRESSURE: 2193500 634.035 -313.333 77.4525 -280.745 504.478 15.7051 84.2437 -64.9512 -529.149 PRESSAVG: 2193500 686.124 -161.777 136.508 -161.777 299.492 78.2703 135.633 64.4134 -1014.32 GPRESSAVG: 2193500 682.938 -147.926 136.486 -177.172 309.216 80.9373 143.046 64.8683 -1014.51 ENERGY: 2193500 6520.2756 12286.1205 5044.3623 239.7864 -113218.7579 1308.0858 0.4687 0.0000 35146.0483 -52673.6102 307.9278 -87819.6585 -52487.2496 309.6911 -12185.5686 203.1217 455530.9567 -9.5666 -7.4524 SMD 2193600 -23.5414 -3.51883 -16.5336 0 0 -1.69453 PRESSURE: 2193600 -11855.1 -195.966 367.81 -195.966 -13176.1 78.7368 372.142 69.7477 -13217.7 GPRESSURE: 2193600 597.968 -7.27835 251.872 56.1673 -387.033 78.3581 270.721 -21.2758 -1327.59 PRESSAVG: 2193600 753.731 -46.787 136.177 -46.787 207.898 -15.2078 141.422 -23.4029 -1000.68 GPRESSAVG: 2193600 741.171 -57.0388 115.402 -41.3123 206.625 -17.723 149.936 -34.9878 -997.051 ENERGY: 2193600 6508.3688 12335.7567 5037.9277 262.5782 -113014.7216 1119.1811 0.2082 0.0000 35084.6474 -52666.0535 307.3899 -87750.7008 -52481.0274 309.8272 -12749.6545 -372.2165 455752.2758 -13.0151 -16.4183 SMD 2193700 -23.415 -3.23868 -16.2729 0 0 -19.8762 PRESSURE: 2193700 -11594.6 108.456 291.852 108.456 -11302.9 -98.0975 282.064 -104.527 -12070 GPRESSURE: 2193700 1022.18 232.266 344.956 54.4056 1062.14 -138.723 107.793 -63.5531 -171.214 PRESSAVG: 2193700 708.01 -105.697 187.836 -105.697 353.548 -44.6107 184.124 -51.12 -966.887 GPRESSAVG: 2193700 718.579 -114.199 195.072 -96.468 338.189 -44.5096 183.221 -46.5781 -969.512 ENERGY: 2193700 6370.0246 12310.1157 5081.3654 244.9301 -113536.6584 1571.2822 0.8302 0.0000 35320.4480 -52637.6620 309.4558 -87958.1101 -52452.4845 310.5012 -11655.8528 637.7014 455385.1879 31.5572 29.0854 SMD 2193800 -23.5873 -3.3475 -16.0667 0 0 -34.2748 PRESSURE: 2193800 -11356.3 -102.739 30.3465 -102.739 -12676.3 -65.941 21.895 -85.0535 -12747.5 GPRESSURE: 2193800 778.333 -115.507 54.7512 -390.377 230.639 37.9805 17.5555 -205.977 -740.112 PRESSAVG: 2193800 616.512 -60.1637 134.931 -60.1637 221.495 -15.2464 127.456 -29.8891 -871.504 GPRESSAVG: 2193800 616.236 -48.9204 156.455 -71.9107 228.09 -8.48295 118.31 -34.5535 -874.9 ENERGY: 2193800 6392.9777 12317.9178 5044.4715 242.5726 -113236.0534 1256.9378 1.4149 0.0000 35288.5713 -52691.1897 309.1765 -87979.7610 -52500.1748 310.1681 -12260.0259 89.6202 456053.9428 -11.1659 -10.1917 SMD 2193900 -23.3447 -3.76677 -15.7153 0 0 -58.757 PRESSURE: 2193900 -11039.3 18.1868 -82.8608 18.1868 -11844.9 47.6362 -99.3019 25.3272 -12727.4 GPRESSURE: 2193900 1095.98 -191.446 -62.5808 -175.587 393.042 -18.7653 149.971 -77.9462 -794.83 PRESSAVG: 2193900 706.264 -55.1726 74.1193 -55.1726 119.535 -34.9806 61.2479 -55.2018 -849.263 GPRESSAVG: 2193900 702.614 -60.7439 57.1743 -46.4343 122.873 -40.204 73.637 -54.893 -850.579 ENERGY: 2193900 6456.3883 12216.3680 5016.6828 234.9328 -113091.3928 1139.4297 2.3783 0.0000 35149.0428 -52876.1701 307.9541 -88025.2129 -52693.9649 309.4012 -11870.5235 231.3976 456290.0256 -7.8215 -8.3640 SMD 2194000 -23.5945 -4.42799 -15.8455 0 0 -49.7806 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2194000 -12122.3 258.452 185.626 258.452 -11686.6 171.004 161.08 153.011 -12853.7 GPRESSURE: 2194000 382.17 112.702 308.011 192.432 159.404 69.3786 240.593 22.619 -1170.47 PRESSAVG: 2194000 737.961 9.14495 72.4914 9.14495 265.382 61.9076 49.3481 42.2037 -950.563 GPRESSAVG: 2194000 734.51 2.472 77.5462 3.58924 253.804 68.9014 46.5736 48.9391 -941.624 TIMING: 2194000 CPU: 51048.9, 0.0231093/step Wall: 51048.9, 0.0231093/step, 24.4317 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2194000 6426.2807 12293.4275 5065.7770 248.6458 -113359.7948 1216.2150 2.5758 0.0000 35200.6683 -52906.2047 308.4064 -88106.8730 -52726.1404 309.3361 -12220.8947 -209.6306 456051.9324 17.5933 15.5632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2194000 WRITING COORDINATES TO DCD FILE AT STEP 2194000 WRITING COORDINATES TO RESTART FILE AT STEP 2194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2194000 FINISHED WRITING RESTART VELOCITIES SMD 2194100 -23.8 -4.95761 -16.1118 0 0 -31.3523 PRESSURE: 2194100 -11446.5 -174.743 -147.579 -174.743 -11436.7 600.228 -160.541 589.535 -12812 GPRESSURE: 2194100 794.717 -236.864 -205.958 -91.2731 589.869 341.76 -168.43 248.907 -911.796 PRESSAVG: 2194100 518.428 -28.7368 108.704 -28.7368 353.961 119.149 90.608 103.184 -933.184 GPRESSAVG: 2194100 526.078 -25.5272 104.361 -27.0871 350.922 118.92 86.0159 101.348 -940.266 ENERGY: 2194100 6344.6831 12234.3415 5055.7820 251.1702 -113577.1245 1479.4192 1.8096 0.0000 35334.0654 -52875.8534 309.5751 -88209.9188 -52690.9350 310.3238 -11898.4113 157.5969 456156.2723 -20.2651 -21.0886 SMD 2194200 -23.9447 -4.9082 -16.6347 0 -0 4.91115 PRESSURE: 2194200 -11677.6 109.741 34.3903 109.741 -11916.1 132.678 18.607 115.937 -13076.4 GPRESSURE: 2194200 593.115 -42.9552 -174.243 -26.6369 260.66 109.884 37.3948 97.1696 -1107.41 PRESSAVG: 2194200 600.967 -13.2567 96.9351 -13.2567 348.72 78.7472 85.0876 63.9907 -964.401 GPRESSAVG: 2194200 605.198 -17.2848 87.3181 -15.5735 362.988 75.0667 91.5689 58.7535 -962.149 ENERGY: 2194200 6455.3027 12193.8826 5135.6575 240.7660 -113296.3680 1094.4028 3.0520 0.0000 35291.8779 -52881.4265 309.2055 -88173.3045 -52694.4389 309.2660 -12223.3758 -84.5453 455755.5609 -4.9049 2.0125 SMD 2194300 -24.3005 -4.82055 -16.5409 0 0 -1.67334 PRESSURE: 2194300 -12157.1 -103.374 21.5521 -103.374 -11784.7 -5.77134 7.13857 -19.0369 -13557.9 GPRESSURE: 2194300 85.3261 -196.339 37.0824 -24.8167 190.093 -1.78959 -16.9822 32.2785 -1354.39 PRESSAVG: 2194300 627.347 -24.0255 -1.36284 -24.0255 482.259 1.97796 -19.941 -15.997 -998.345 GPRESSAVG: 2194300 622.763 -14.8202 3.75388 -31.223 483.138 7.06275 -12.3281 -3.40699 -997.384 ENERGY: 2194300 6416.7730 12307.9476 5090.8687 238.5861 -113027.5674 901.4160 1.9035 0.0000 35192.3198 -52877.7527 308.3332 -88070.0726 -52690.4022 309.1338 -12499.8845 -359.6570 456102.6596 37.0869 36.1722 SMD 2194400 -23.9994 -4.59655 -16.5647 0 0 -0.0917956 PRESSURE: 2194400 -12261.4 39.8781 -86.8328 39.8781 -11223.7 464.536 -106.656 459.704 -12657.5 GPRESSURE: 2194400 458.577 -29.0474 -101.937 91.6145 841.083 420.372 135.502 548.281 -530.42 PRESSAVG: 2194400 520.607 -71.2186 52.5612 -71.2186 430.441 31.6248 35.29 21.1976 -1022.27 GPRESSAVG: 2194400 522.454 -78.0215 62.7961 -66.2639 421.107 23.9428 17.8495 12.4061 -1021.97 ENERGY: 2194400 6454.2425 12188.7396 5086.1090 262.4114 -113416.8339 1314.8216 2.0708 0.0000 35251.5774 -52856.8616 308.8524 -88108.4389 -52673.4244 309.3128 -12047.5325 256.4135 455771.0574 -23.7417 -26.1366 SMD 2194500 -24.0748 -4.56279 -16.6482 0 -0 5.64135 PRESSURE: 2194500 -12240 -65.2069 -96.4654 -65.2069 -11675.9 398.231 -118.607 396.393 -12798.1 GPRESSURE: 2194500 540.821 -132.671 25.2749 -99.6123 292.012 252.032 97.6657 188.232 -800.263 PRESSAVG: 2194500 604.413 -27.579 82.5733 -27.579 405.348 135.527 64.1837 133.04 -1014.06 GPRESSAVG: 2194500 601.632 -31.3471 70.4434 -27.1885 407.172 128.977 69.3531 129.678 -1025.3 ENERGY: 2194500 6412.0772 12216.8769 5045.4681 253.3335 -113245.6895 1226.6881 2.0775 0.0000 35324.8094 -52764.3589 309.4940 -88089.1683 -52575.2636 309.5550 -12238.0217 10.8568 456176.3986 -1.4324 -5.5001 SMD 2194600 -24.249 -4.8488 -16.9584 0 -0 27.1215 PRESSURE: 2194600 -11980.1 270.579 161.919 270.579 -12053 301.909 138.769 301.559 -12772.4 GPRESSURE: 2194600 507.806 159.308 119.303 23.2028 10.6237 187.239 283.05 326.15 -863.227 PRESSAVG: 2194600 506.384 -61.2865 62.1345 -61.2865 369.673 169.569 40.6535 166.352 -951.86 GPRESSAVG: 2194600 506.344 -52.6706 72.7563 -50.7708 377.003 167.265 31.4431 177.424 -945.048 ENERGY: 2194600 6372.7240 12182.6300 5103.8233 272.9840 -113254.6940 1224.6260 1.3135 0.0000 35337.5769 -52759.0163 309.6059 -88096.5932 -52562.2688 309.3188 -12268.4753 -114.9324 455696.3044 -25.2676 -20.5669 SMD 2194700 -24.7539 -4.78241 -17.2399 0 -0 46.6125 PRESSURE: 2194700 -11006.7 186.988 -83.9962 186.988 -11450.9 264.177 -101.289 277.057 -11937.1 GPRESSURE: 2194700 1097.79 -32.0286 -17.9376 -18.2459 630.41 243.384 16.4063 220.82 -164.969 PRESSAVG: 2194700 564.729 22.6793 172.009 22.6793 359.503 136.753 148.606 141.443 -954.875 GPRESSAVG: 2194700 562.997 26.0152 163.76 13.1794 359.863 146.285 153.992 132.132 -953.591 ENERGY: 2194700 6422.7025 12284.9266 5103.4968 255.9211 -113186.0143 1240.0613 1.2618 0.0000 35172.1819 -52705.4622 308.1568 -87877.6441 -52520.7701 309.4379 -11464.9072 521.0783 454563.4815 -10.2147 -10.2437 SMD 2194800 -25.1218 -4.87815 -17.2542 0 -0 47.5393 PRESSURE: 2194800 -12243.5 109.162 130.616 109.162 -12217.9 338.086 110.158 363.623 -13060.9 GPRESSURE: 2194800 300.781 174.13 86.1676 -50.3684 -225.835 144.367 139.955 216.163 -1274.2 PRESSAVG: 2194800 492.391 64.5529 65.1895 64.5529 352.679 100.621 47.4828 120.549 -892.227 GPRESSAVG: 2194800 494.315 59.3121 63.416 59.9128 348.946 93.5684 51.2709 124.777 -892.455 ENERGY: 2194800 6520.4165 12237.8983 5076.6210 239.8233 -112961.9069 1010.3419 2.8222 0.0000 35125.1505 -52748.8332 307.7447 -87873.9837 -52569.7763 309.2909 -12507.4512 -399.7530 456118.8808 -15.7192 -16.3980 SMD 2194900 -24.7668 -5.0158 -17.2974 0 -0 50.4685 PRESSURE: 2194900 -11578 391.602 195.222 391.602 -11939.4 208.973 172.124 223.824 -13070.1 GPRESSURE: 2194900 769.315 143.159 -77.2589 174.394 542.868 51.5528 73.6588 78.0888 -1012.13 PRESSAVG: 2194900 561.038 8.41521 99.2356 8.41521 457.388 227.999 77.0213 247.946 -967.008 GPRESSAVG: 2194900 558.941 7.16667 105.558 15.1353 461.27 231.2 78.1755 257.545 -966.576 ENERGY: 2194900 6295.7887 12269.1538 5009.8098 258.7385 -113241.1828 1156.8380 2.3757 0.0000 35358.8706 -52889.6077 309.7924 -88248.4783 -52699.1557 309.4616 -12195.8278 100.0170 455866.0197 17.1393 17.8786 SMD 2195000 -24.2819 -4.64845 -16.876 0 -0 21.1212 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2195000 -11597.3 58.2627 10.6009 58.2627 -12119.4 399.438 -22.5682 397.856 -12961.7 GPRESSURE: 2195000 623.177 -39.3689 -234.092 -50.8643 250.64 128.86 -145.631 132.805 -856.466 PRESSAVG: 2195000 642.774 15.9898 70.8966 15.9898 362.5 177.541 43.5313 183.204 -972.186 GPRESSAVG: 2195000 644.132 21.3757 76.1917 19.3019 363.49 170.671 39.3752 172.155 -971.126 TIMING: 2195000 CPU: 51072.1, 0.0231962/step Wall: 51072.1, 0.0231962/step, 24.5171 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2195000 6530.8410 12341.5603 5024.4953 243.3165 -113167.2157 1091.1382 2.0603 0.0000 35143.1936 -52790.6104 307.9028 -87933.8040 -52608.9143 309.1708 -12226.1162 5.7836 455166.6201 11.0295 12.1653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2195000 WRITING COORDINATES TO DCD FILE AT STEP 2195000 WRITING COORDINATES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART VELOCITIES SMD 2195100 -24.0603 -4.47027 -16.4853 0 0 -6.09602 PRESSURE: 2195100 -11693.9 229.19 226.199 229.19 -11894.9 217.649 190.603 225.692 -13034.5 GPRESSURE: 2195100 727.725 273.039 324.234 236.565 394.781 49.8006 135.39 -12.0508 -993.399 PRESSAVG: 2195100 709.368 -16.2004 22.052 -16.2004 356.029 94.4997 -11.9835 94.3547 -934.003 GPRESSAVG: 2195100 708.556 -14.6067 10.3921 -13.0416 347.933 96.8385 -11.1747 92.1291 -933.32 ENERGY: 2195100 6498.4754 12203.9060 4992.7811 256.7442 -113222.8475 1115.2265 3.4552 0.0000 35313.8185 -52838.4408 309.3977 -88152.2592 -52656.1420 309.8017 -12207.7874 43.0355 456155.8960 43.7981 41.0561 SMD 2195200 -24.2301 -4.21567 -16.2609 0 0 -21.7551 PRESSURE: 2195200 -11661.5 246.878 396.835 246.878 -11427.4 372.151 364.4 379.403 -12741 GPRESSURE: 2195200 458.991 10.3378 325.321 115.273 918.591 118.17 124.758 177.538 -827.3 PRESSAVG: 2195200 528.143 36.3529 110.656 36.3529 355.46 121.236 75.9653 127.1 -866.658 GPRESSAVG: 2195200 524.652 34.6263 124.126 19.2663 355.362 122.043 74.565 127.913 -867.379 ENERGY: 2195200 6311.6771 12222.7348 5100.4755 232.5146 -113439.7840 1321.5173 3.1047 0.0000 35413.0287 -52834.7312 310.2669 -88247.7599 -52643.9645 310.2903 -11943.2730 183.4274 455416.9077 5.6480 4.2119 SMD 2195300 -24.2985 -4.14895 -15.9077 0 0 -46.3638 PRESSURE: 2195300 -11879.3 -138.94 -71.7878 -138.94 -12220.4 197.737 -109.866 195.845 -12880.9 GPRESSURE: 2195300 158.632 -119.877 -127.93 -211.766 -333.853 96.9653 -60.342 101.612 -1110.74 PRESSAVG: 2195300 547.153 -6.73471 47.794 -6.73471 306.91 30.3602 12.5658 32.1532 -833.348 GPRESSAVG: 2195300 549.213 -4.64693 49.5109 0.102559 309.02 36.6296 4.70853 37.4503 -836.055 ENERGY: 2195300 6400.9763 12201.3556 5025.2303 258.8425 -113220.4238 1039.5187 2.7576 0.0000 35337.0884 -52954.6544 309.6016 -88291.7428 -52767.1598 309.5494 -12326.8777 -428.6552 456524.5376 6.9053 7.3926 SMD 2195400 -23.9263 -4.15503 -16.1522 0 0 -29.443 PRESSURE: 2195400 -11740.6 -203.264 263.734 -203.264 -11421.2 249.815 231.31 257.406 -12362.8 GPRESSURE: 2195400 550.118 -208.401 86.1134 -114.59 473.669 -65.3522 242.999 27.0434 -734.269 PRESSAVG: 2195400 497.272 41.5849 80.2817 41.5849 319.064 131.874 40.7052 135.423 -948.494 GPRESSAVG: 2195400 500.654 43.5578 72.1231 48.3226 323.72 123.142 50.5712 138.957 -942.806 ENERGY: 2195400 6387.6907 12167.1147 5037.9098 233.7743 -113229.6059 1214.9036 2.2968 0.0000 35148.0684 -53037.8477 307.9455 -88185.9161 -52844.4399 309.1154 -11841.5336 96.5061 456599.9442 -44.0525 -39.4775 SMD 2195500 -23.4638 -3.87163 -16.4674 0 0 -7.61261 PRESSURE: 2195500 -12206.2 -36.6029 245.579 -36.6029 -12310.4 -122.881 222.657 -126.521 -13336.4 GPRESSURE: 2195500 431.714 53.4945 105.303 -75.1836 133.943 -113.5 218.204 -22.7806 -1231.14 PRESSAVG: 2195500 575.304 -1.48504 4.39797 -1.48504 336.588 39.0438 -20.1886 44.2878 -888.152 GPRESSAVG: 2195500 581.175 -14.9982 5.08045 5.38318 340.908 36.525 -17.9121 40.7133 -891.045 ENERGY: 2195500 6354.7871 12279.0864 5079.8975 248.2351 -113279.8899 1188.8097 1.3009 0.0000 35172.0143 -52955.7590 308.1553 -88127.7733 -52765.0334 308.5759 -12617.6539 -221.8266 457390.9047 7.9134 10.3460 SMD 2195600 -23.3878 -3.57178 -17.0468 0 -0 32.5736 PRESSURE: 2195600 -11374.7 114.298 137.05 114.298 -12004.9 176.291 114.801 169.774 -13382.4 GPRESSURE: 2195600 800.874 166.439 237.336 -44.4894 573.71 234.501 146.303 322.427 -960.477 PRESSAVG: 2195600 675.76 -23.5215 51.9952 -23.5215 392.078 85.5317 29.3328 84.4261 -1077.12 GPRESSAVG: 2195600 672.319 -19.5224 52.8519 -29.2108 390.311 100.476 27.0725 81.8671 -1077.06 ENERGY: 2195600 6211.4141 12244.0887 5017.2422 250.7819 -113330.9868 1162.0514 1.2202 0.0000 35449.6537 -52994.5346 310.5878 -88444.1883 -52799.2485 309.4397 -12253.9898 138.0356 455986.9079 -3.0939 -4.8099 SMD 2195700 -23.8086 -4.0564 -17.1011 0 -0 36.2733 PRESSURE: 2195700 -11884.1 -491.206 90.9553 -491.206 -11968.1 305.124 71.3227 303.004 -13363 GPRESSURE: 2195700 565.315 -433.574 47.26 -177.501 273.554 167.46 92.4492 213.232 -1289.23 PRESSAVG: 2195700 683.687 -50.2769 125.922 -50.2769 406.859 149.82 106.644 147.435 -1131.72 GPRESSAVG: 2195700 678.855 -47.9567 126.767 -50.9279 399.035 155.946 97.3246 147.438 -1130.38 ENERGY: 2195700 6412.1882 12155.2248 5085.5984 248.7954 -113319.7652 1304.4139 1.4847 0.0000 35171.1058 -52940.9540 308.1474 -88112.0598 -52753.5071 309.2480 -12405.0423 -150.1194 456634.4692 -13.7246 -17.4956 SMD 2195800 -23.6767 -4.20993 -16.8111 0 -0 16.0541 PRESSURE: 2195800 -11653.8 -33.1218 267.623 -33.1218 -11812.8 411.144 250.28 407.079 -13232.3 GPRESSURE: 2195800 789.007 -73.5292 271.441 -22.0107 230.042 152.506 93.7159 277.138 -963.743 PRESSAVG: 2195800 641.403 -6.68155 104.569 -6.68155 464.852 28.8885 86.9564 24.0902 -926.2 GPRESSAVG: 2195800 643.022 -5.98978 110.589 -19.0742 463.057 14.0589 96.5017 28.8344 -927.117 ENERGY: 2195800 6360.9813 12220.0579 5036.6844 241.8528 -113522.6941 1471.9560 1.4597 0.0000 35301.8634 -52887.8386 309.2930 -88189.7020 -52706.7284 309.2394 -12232.9473 18.4352 456847.8500 60.0183 59.6539 SMD 2195900 -23.7162 -3.52427 -16.3018 0 0 -19.4003 PRESSURE: 2195900 -11573.4 113.569 212.066 113.569 -11537.7 196.675 201.454 194.925 -12973.9 GPRESSURE: 2195900 627.521 134.102 139.825 -42.4885 169.799 313.84 236.157 123.507 -1030.03 PRESSAVG: 2195900 702.732 5.66161 83.4214 5.66161 278.09 63.5216 73.4853 59.7611 -1151.12 GPRESSAVG: 2195900 696.002 11.6399 83.2112 22.5136 280.81 75.1913 72.9113 58.6464 -1151.66 ENERGY: 2195900 6330.0088 12196.0769 5068.5476 261.6643 -113109.8650 1202.7672 1.1642 0.0000 35180.1712 -52869.4648 308.2268 -88049.6360 -52682.7829 308.9096 -12028.3502 -77.5699 456985.2126 -56.7664 -58.2815 SMD 2196000 -23.8435 -2.85373 -16.0058 0 0 -40.0319 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2196000 -11036.6 110.451 62.0252 110.451 -11434.4 -215.146 43.1837 -222.273 -13148 GPRESSURE: 2196000 1072.79 -28.4453 152.437 -130.667 290.181 -83.1223 -22.9679 -298.024 -1321.92 PRESSAVG: 2196000 658.264 -16.7801 76.996 -16.7801 336.333 87.5571 61.4894 83.8893 -978.928 GPRESSAVG: 2196000 662.629 -13.3823 71.4353 -24.0615 330.774 89.3558 50.9789 87.1129 -975.907 TIMING: 2196000 CPU: 51095.4, 0.0232183/step Wall: 51095.4, 0.0232183/step, 24.534 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2196000 6475.3321 12256.0482 4998.6838 252.0314 -113009.9893 997.3091 2.4083 0.0000 35141.1984 -52886.9781 307.8853 -88028.1765 -52708.6462 308.9425 -11872.9990 13.6820 456224.7422 5.2228 5.8321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2196000 WRITING COORDINATES TO DCD FILE AT STEP 2196000 WRITING COORDINATES TO RESTART FILE AT STEP 2196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2196000 FINISHED WRITING RESTART VELOCITIES SMD 2196100 -24.0209 -2.28749 -15.8045 0 0 -54.0918 PRESSURE: 2196100 -12236.1 234.87 319.987 234.87 -12132.8 72.6567 297.362 60.0202 -13280.3 GPRESSURE: 2196100 154.375 142.734 269.93 256.766 -177.376 61.6435 246.421 267.979 -1351.11 PRESSAVG: 2196100 674.543 42.0326 36.1379 42.0326 173.555 97.8659 15.4515 90.4527 -884.92 GPRESSAVG: 2196100 678.146 25.5914 30.638 48.5735 187.658 88.6714 22.8533 90.5026 -887.786 ENERGY: 2196100 6502.2409 12054.8300 5072.7648 250.0379 -112973.1289 1083.0088 2.4983 0.0000 35260.4696 -52747.2786 308.9303 -88007.7482 -52565.7990 308.4982 -12549.7328 -458.0368 456665.1271 -12.2740 -7.3275 SMD 2196200 -23.7427 -2.47915 -15.6198 0 0 -66.9906 PRESSURE: 2196200 -11235.6 173.92 -272.092 173.92 -11929.4 -274.727 -291.909 -287.886 -12938.5 GPRESSURE: 2196200 878.875 81.2426 -94.9113 21.2799 340.839 47.643 145.71 -82.1349 -828.377 PRESSAVG: 2196200 619.883 13.8404 85.4325 13.8404 235.29 -85.2092 62.6465 -97.4397 -913.464 GPRESSAVG: 2196200 618.254 25.3245 86.8801 6.58448 229.612 -75.5087 68.4229 -99.3191 -905.27 ENERGY: 2196200 6440.7564 12189.3562 5079.4289 222.1791 -113368.7494 1259.9852 2.9550 0.0000 35340.9760 -52833.1126 309.6357 -88174.0886 -52643.7514 309.2820 -12034.4931 130.4458 455465.8503 -19.4304 -19.1345 LDB: ============= START OF LOAD BALANCING ============== 51144.4 LDB: ============== END OF LOAD BALANCING =============== 51144.4 SMD 2196300 -23.4464 -3.04744 -15.2389 0 0 -93.5233 PRESSURE: 2196300 -11953.4 168.97 236.071 168.97 -11642 -428.117 212.894 -438.868 -12965.1 GPRESSURE: 2196300 805.105 210.274 23.3196 162.389 636.585 -24.4899 103.918 -194.287 -812.12 PRESSAVG: 2196300 592.901 85.3459 -2.65558 85.3459 375.381 27.9052 -23.6575 14.9419 -998.793 GPRESSAVG: 2196300 601.723 74.775 -1.10153 98.7541 373.553 16.0163 -25.5345 14.5515 -996.175 ENERGY: 2196300 6371.9949 12156.0657 4992.5776 233.9558 -113447.3188 1353.1263 3.1047 0.0000 35498.0491 -52838.4447 311.0118 -88336.4938 -52652.1543 309.2621 -12186.8648 209.8569 455326.2526 -10.1704 -6.9662 LDB: ============= START OF LOAD BALANCING ============== 51146.7 LDB: TIME 51146.7 LOAD: AVG 1.54901 MAX 1.57996 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26589 LDB: TIME 51146.7 LOAD: AVG 1.54901 MAX 1.57996 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26589 LDB: ============== END OF LOAD BALANCING =============== 51146.7 SMD 2196400 -23.6333 -3.24866 -14.9683 0 0 -112.394 PRESSURE: 2196400 -11820.2 260.121 130.827 260.121 -12013.1 -552.32 100.532 -574.702 -13386.6 GPRESSURE: 2196400 318.309 227.35 -107.239 168.944 314.277 -304.604 96.2341 -334.046 -1271.24 PRESSAVG: 2196400 677.537 27.0365 134.55 27.0365 430.226 9.76286 106.3 -1.46467 -1077.18 GPRESSAVG: 2196400 670.944 30.3358 131.48 34.805 428.725 12.9176 110.862 -0.415599 -1088.72 ENERGY: 2196400 6399.3766 12228.3175 4996.1496 256.3942 -112916.7173 970.5745 4.5899 0.0000 35285.7472 -52775.5677 309.1518 -88061.3149 -52582.2795 309.5043 -12406.6544 -212.8856 456315.6991 10.1961 3.6483 SMD 2196500 -23.7997 -3.52363 -15.0199 0 0 -108.879 PRESSURE: 2196500 -11326.1 463.166 -48.9031 463.166 -11264.6 -325.515 -77.6099 -345.889 -13118.6 GPRESSURE: 2196500 781.764 201.85 42.2425 250.159 784.773 -103.661 1.98157 -277.188 -905.962 PRESSAVG: 2196500 554.957 -2.3177 57.1267 -2.3177 359.15 -25.3394 30.1212 -50.4959 -1020.77 GPRESSAVG: 2196500 553.397 6.40795 66.5376 -19.7976 352.948 -23.0931 24.0858 -42.3844 -1015.41 ENERGY: 2196500 6407.1490 12179.4036 5036.7048 247.5700 -112932.9251 1022.8342 3.2469 0.0000 35315.9421 -52720.0744 309.4163 -88036.0165 -52531.0983 308.7968 -11903.0854 220.1918 456423.3394 -35.5547 -36.3555 SMD 2196600 -23.9211 -3.63947 -15.0965 0 0 -103.631 PRESSURE: 2196600 -11628.9 -204.397 -61.7082 -204.397 -11585.7 284.125 -87.246 268.801 -13304.5 GPRESSURE: 2196600 542.551 -42.5185 37.4293 -134.237 314.461 97.2581 27.2212 118.707 -1174.74 PRESSAVG: 2196600 546.634 44.2464 131.811 44.2464 520.674 47.8574 105.751 26.9361 -1016.22 GPRESSAVG: 2196600 549.274 48.8595 129.516 51.5678 526.203 45.0795 114.033 15.0067 -1019.64 ENERGY: 2196600 6496.8828 12216.7154 5046.4264 244.6588 -112907.4215 875.1635 2.5463 0.0000 35260.2365 -52764.7918 308.9283 -88025.0282 -52573.1251 309.1222 -12173.0538 -105.9102 456334.5472 17.0302 18.6115 SMD 2196700 -23.7312 -3.22249 -14.6222 0 0 -136.652 PRESSURE: 2196700 -11582.7 -274.465 97.4764 -274.465 -11726.1 92.2182 66.614 89.117 -13288.9 GPRESSURE: 2196700 467.836 -78.6845 65.7219 -19.7358 232.52 33.9573 27.4272 -85.3314 -1066.76 PRESSAVG: 2196700 450.267 11.1802 -9.99107 11.1802 525.519 -59.2121 -39.635 -66.5083 -984.554 GPRESSAVG: 2196700 453.576 15.5134 -10.646 1.12687 523.8 -56.0373 -48.1518 -72.2449 -982.161 ENERGY: 2196700 6411.3302 12187.1377 5064.3700 246.8580 -112934.1144 1012.1572 2.9110 0.0000 35228.9273 -52780.4230 308.6540 -88009.3503 -52590.8333 309.4798 -12199.2203 -122.1344 456236.1214 -2.9228 -1.5947 SMD 2196800 -23.5514 -3.12224 -14.3389 0 0 -156.403 PRESSURE: 2196800 -12053.1 81.8675 98.8797 81.8675 -11564.2 212.816 71.5418 218.151 -13673.5 GPRESSURE: 2196800 148.745 153.465 39.45 360.946 435.552 139.63 48.0257 125.86 -1433.82 PRESSAVG: 2196800 574.806 61.3959 140.047 61.3959 523.141 -30.1119 111.769 -30.0541 -1068.53 GPRESSAVG: 2196800 568.43 52.0581 140.406 65.3559 525.632 -19.1713 109.798 -30.0342 -1068.13 ENERGY: 2196800 6511.6789 12194.0160 5113.3689 265.8782 -113009.4912 921.9639 2.3258 0.0000 35208.6102 -52791.6493 308.4759 -88000.2595 -52602.1423 309.1991 -12430.2681 -283.1729 456152.4106 9.8066 8.6424 SMD 2196900 -23.5576 -3.05912 -14.7581 0 0 -127.346 PRESSURE: 2196900 -11189.3 -575.852 13.3336 -575.852 -10951.4 103.888 -13.0434 96.3644 -13398.8 GPRESSURE: 2196900 850.306 -293.164 -21.172 -304.696 679.638 -18.3667 -175.429 -29.9751 -1255.85 PRESSAVG: 2196900 551.761 -95.1468 -22.9148 -95.1468 518.189 -4.53702 -51.4965 -4.13805 -1070.56 GPRESSAVG: 2196900 552.748 -93.5688 -19.8744 -94.1032 517.683 -12.2078 -52.6011 4.19233 -1074.83 ENERGY: 2196900 6361.6772 12270.2512 5009.5941 240.2716 -113143.4263 1211.7140 2.2630 0.0000 35241.1430 -52806.5123 308.7610 -88047.6553 -52618.8459 309.5405 -11846.4758 91.3639 455485.5315 -0.2046 -1.4674 SMD 2197000 -23.4704 -3.01699 -15.2527 0 0 -93.0553 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2197000 -10997.4 -124.718 -118.686 -124.718 -11268.5 329.589 -148.673 317.055 -12816 GPRESSURE: 2197000 1124.35 20.404 -167.354 -119.401 796.33 401.452 -262.135 199.803 -415.554 PRESSAVG: 2197000 594.498 26.3904 46.6456 26.3904 504.5 194.741 18.5702 187.822 -1133.12 GPRESSAVG: 2197000 586.598 18.8507 34.1628 22.7751 504.704 187.255 13.3096 170.774 -1134.79 TIMING: 2197000 CPU: 51118.5, 0.0231429/step Wall: 51118.5, 0.0231429/step, 24.4479 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2197000 6484.5550 12134.3997 5004.4074 236.5333 -113175.1494 1280.1847 4.2917 0.0000 35178.5401 -52852.2377 308.2125 -88030.7777 -52667.4496 309.1469 -11693.9618 501.7073 455347.1455 -11.3755 -14.4945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2197000 WRITING COORDINATES TO DCD FILE AT STEP 2197000 WRITING COORDINATES TO RESTART FILE AT STEP 2197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2197000 FINISHED WRITING RESTART VELOCITIES SMD 2197100 -23.6789 -2.7279 -15.681 0 0 -63.3659 PRESSURE: 2197100 -11128.6 -192.782 -85.0279 -192.782 -11794.6 -20.7956 -105.085 -30.0418 -13672 GPRESSURE: 2197100 831.623 -87.4399 -27.4092 -156.991 255.312 -247.687 -31.1063 -60.529 -1520.61 PRESSAVG: 2197100 753.333 -58.9522 22.2859 -58.9522 484.062 127.304 -0.194983 116.046 -1120.49 GPRESSAVG: 2197100 756.085 -53.6573 30.0147 -58.0437 484.966 128.085 11.9705 120.111 -1117 ENERGY: 2197100 6430.8965 12304.9506 4999.4386 255.5674 -113154.6077 1129.6023 3.6090 0.0000 35161.5092 -52869.0341 308.0633 -88030.5433 -52689.3064 309.5507 -12198.3834 -144.5570 455652.8997 38.9694 41.3499 SMD 2197200 -23.9538 -2.82872 -15.9592 0 0 -44.1051 PRESSURE: 2197200 -11172.9 81.1679 -151.933 81.1679 -10995.1 134.382 -169.621 118.421 -13015.3 GPRESSURE: 2197200 726.706 -60.3474 84.4292 -125.35 890.554 80.4961 -94.1302 12.4846 -921.85 PRESSAVG: 2197200 643.949 86.3484 50.8224 86.3484 395.778 -18.2325 30.8522 -27.084 -1066.43 GPRESSAVG: 2197200 645.442 80.4085 54.324 78.9204 396.36 -15.8475 32.1735 -22.5411 -1061.14 ENERGY: 2197200 6345.3353 12147.9262 5018.3418 228.9029 -112842.4611 1068.1721 1.6222 0.0000 35134.1635 -52897.9972 307.8237 -88032.1607 -52709.0851 308.8731 -11727.7579 231.8036 455814.1077 -8.8997 -6.4466 SMD 2197300 -23.5695 -3.45837 -16.595 0 0 -0.00234132 PRESSURE: 2197300 -11100.8 211.777 -75.4034 211.777 -11081.2 -18.6037 -107.938 -28.0213 -12884.6 GPRESSURE: 2197300 928.311 41.991 -209.594 73.1651 1082.95 -122.007 58.4837 -125.866 -843.649 PRESSAVG: 2197300 596.276 30.1072 52.3582 30.1072 486.013 53.9215 29.1549 43.7231 -1085.34 GPRESSAVG: 2197300 606.245 23.3107 49.7167 26.5344 482.338 63.0302 13.6697 51.3062 -1084.49 ENERGY: 2197300 6311.3624 12252.8127 5013.2691 244.7681 -113319.2455 1432.4592 2.8804 0.0000 35127.9634 -52933.7302 307.7694 -88061.6936 -52742.1225 308.6944 -11688.8865 389.2051 455323.2232 -1.0168 1.3635 SMD 2197400 -23.5919 -4.00651 -16.9007 0 -0 21.167 PRESSURE: 2197400 -11237.2 121.288 93.2397 121.288 -11814 209.125 75.1935 202.456 -12995.5 GPRESSURE: 2197400 961.852 63.8102 45.0384 -228.182 308.395 43.7759 12.808 50.7905 -857.27 PRESSAVG: 2197400 675.939 -84.5819 142.837 -84.5819 458.025 31.7636 119.494 25.9971 -1155.08 GPRESSAVG: 2197400 667.877 -77.0773 151.688 -71.268 472.164 23.7477 129.89 30.9563 -1164.4 ENERGY: 2197400 6398.6354 12226.4048 5074.4799 265.5618 -113328.6927 1336.1214 1.6963 0.0000 35058.2259 -52967.5672 307.1584 -88025.7931 -52781.3131 308.8138 -12015.5580 137.6588 456218.5303 -7.0375 -8.1209 SMD 2197500 -23.8049 -4.16739 -16.6427 0 -0 3.17704 PRESSURE: 2197500 -11620.5 91.774 163.434 91.774 -11441.1 -22.7795 149.424 -32.1398 -13063.1 GPRESSURE: 2197500 814.885 20.0671 252.694 -143.161 703.927 -52.5118 -13.612 -46.6336 -1153.21 PRESSAVG: 2197500 668.742 -88.6438 123.006 -88.6438 394.548 108.699 106.579 102.369 -1138.25 GPRESSAVG: 2197500 671.23 -75.3475 122.471 -91.9065 379.591 100.951 108.118 100.557 -1136.64 ENERGY: 2197500 6417.6255 12265.9259 5012.4996 246.9195 -113446.9160 1312.2642 1.2109 0.0000 35215.9340 -52974.5365 308.5401 -88190.4705 -52794.8591 308.8788 -12041.5592 121.8658 456068.2676 -24.9862 -28.6080 SMD 2197600 -23.8182 -4.02905 -16.2456 0 0 -24.4864 PRESSURE: 2197600 -11861.3 -12.5436 184.856 -12.5436 -11661.1 -41.1279 172.741 -58.5964 -13376 GPRESSURE: 2197600 385.736 30.4928 272.648 -90.0403 664.271 122.587 200.987 156.641 -1419.35 PRESSAVG: 2197600 662.866 -32.044 50.0409 -32.044 511.069 -21.4671 35.2709 -34.871 -1044.86 GPRESSAVG: 2197600 657.983 -37.9054 41.6629 -30.4116 515.405 -13.821 37.7762 -42.5314 -1041.91 ENERGY: 2197600 6341.7222 12317.0178 5059.2699 248.4663 -113141.3606 1080.6346 1.2440 0.0000 35127.9157 -52965.0902 307.7690 -88093.0059 -52774.2744 308.6421 -12299.4549 -123.1144 456351.4917 43.0244 43.8271 SMD 2197700 -23.7276 -3.69491 -15.8558 0 0 -51.6376 PRESSURE: 2197700 -11520.6 -215.216 273.279 -215.216 -11522.9 55.2452 263.466 48.1081 -12966.4 GPRESSURE: 2197700 526.191 90.6197 267.626 -52.8764 600.13 -40.1394 192.515 88.2032 -1007.27 PRESSAVG: 2197700 706.612 -89.6594 33.6233 -89.6594 432.35 23.6922 23.148 12.6721 -1206.5 GPRESSAVG: 2197700 711.129 -92.2244 37.7508 -87.9473 432.437 18.713 22.2413 20.0901 -1200.98 ENERGY: 2197700 6274.4250 12265.8621 5068.6069 243.2828 -113015.7761 1002.6680 1.5480 0.0000 35296.7826 -52862.6007 309.2485 -88159.3833 -52672.9233 308.7236 -12003.2893 39.6838 456405.5167 -22.5120 -19.1392 SMD 2197800 -23.7403 -2.97109 -15.7246 0 0 -60.8208 PRESSURE: 2197800 -11770 -407.611 -161.514 -407.611 -11778.9 566.843 -172.045 560.378 -12846.3 GPRESSURE: 2197800 824.756 -274.866 136.669 -198.028 457.645 342.26 77.6938 387.813 -744.696 PRESSAVG: 2197800 712.677 -107.262 107.741 -107.262 317.779 80.5733 95.1197 69.5138 -993.228 GPRESSAVG: 2197800 709.812 -100.439 104.015 -102.879 324.131 75.2495 100.272 62.3199 -993.534 ENERGY: 2197800 6475.1959 12243.2247 5034.4706 250.3336 -113564.9106 1498.0802 0.8235 0.0000 35331.5518 -52731.2302 309.5531 -88062.7820 -52546.7480 309.6896 -12131.7355 179.2348 455103.5666 12.4093 13.4698 SMD 2197900 -23.6847 -2.12576 -15.6503 0 0 -66.0563 PRESSURE: 2197900 -11956 -259.304 -291.193 -259.304 -12146.6 -129.011 -294.715 -139.914 -13747.7 GPRESSURE: 2197900 550.016 -88.452 -97.9737 -83.9919 103.708 -194.552 53.9147 -72.1544 -1412.7 PRESSAVG: 2197900 681.732 -8.68134 137.557 -8.68134 399.518 20.7702 131.201 11.7908 -1155.8 GPRESSAVG: 2197900 692.237 -12.6122 139.607 -3.01214 397.545 22.7618 127.144 13.7229 -1163.1 ENERGY: 2197900 6396.9365 12202.6427 5081.7928 255.7743 -113047.9905 1057.8511 0.5988 0.0000 35307.3319 -52745.0625 309.3409 -88052.3944 -52559.8989 309.6534 -12616.7894 -252.9919 456975.1189 -24.8502 -24.4400 SMD 2198000 -23.9958 -1.46793 -15.8114 0 0 -54.9278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2198000 -11306.4 -226.318 142.002 -226.318 -12370.7 -113.116 135.242 -123.27 -13818.2 GPRESSURE: 2198000 616.586 294.848 171.565 3.72219 17.7942 -230.896 42.9137 -70.8809 -1578.85 PRESSAVG: 2198000 714.752 0.892867 16.195 0.892867 422.837 -66.9209 10.283 -73.9286 -1083.49 GPRESSAVG: 2198000 698.171 4.07926 11.3476 -17.6595 420.264 -64.5253 8.09613 -78.7936 -1075.8 TIMING: 2198000 CPU: 51141.7, 0.0232229/step Wall: 51141.7, 0.0232229/step, 24.526 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2198000 6341.7418 12301.8423 5031.6740 251.9461 -112962.0003 1046.9817 1.2044 0.0000 35344.9955 -52641.6146 309.6709 -87986.6101 -52462.9380 309.8638 -12498.4134 -314.8227 456400.6564 18.0321 14.2125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2198000 WRITING COORDINATES TO DCD FILE AT STEP 2198000 WRITING COORDINATES TO RESTART FILE AT STEP 2198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2198000 FINISHED WRITING RESTART VELOCITIES SMD 2198100 -23.8628 -1.4927 -15.7363 0 0 -60.2206 PRESSURE: 2198100 -11552.6 -46.1298 130.915 -46.1298 -11662.3 -48.0272 129.87 -60.8564 -12988.2 GPRESSURE: 2198100 796.485 7.83845 212.022 32.8707 590.811 -27.406 34.602 46.8196 -904.202 PRESSAVG: 2198100 655.754 -94.2344 77.444 -94.2344 365.503 -39.6304 78.1542 -55.4612 -1035.61 GPRESSAVG: 2198100 663.112 -96.4669 83.102 -103.84 361.129 -35.8893 77.391 -50.5441 -1041.55 ENERGY: 2198100 6452.1421 12211.5785 5061.5572 254.7114 -113052.0280 1127.5705 0.7189 0.0000 35305.2119 -52638.5374 309.3223 -87943.7493 -52455.2705 310.1229 -12067.6940 161.0313 455774.1485 -4.7843 -5.7701 SMD 2198200 -23.9325 -1.66396 -15.6899 0 0 -63.5092 PRESSURE: 2198200 -11856 -449.992 514.389 -449.992 -12157.4 224.993 503.152 222.287 -13366.6 GPRESSURE: 2198200 682.153 -249.932 401.308 -255.933 262.301 46.7498 239.729 100.873 -1282.84 PRESSAVG: 2198200 595.177 -39.5154 178.553 -39.5154 456.638 53.4358 171.506 44.3394 -1050.72 GPRESSAVG: 2198200 599.001 -39.8216 178.629 -24.3925 455.4 43.8719 173.347 38.0414 -1051.32 ENERGY: 2198200 6506.4352 12340.7074 5018.7661 243.2760 -113322.4775 1305.4397 0.3828 0.0000 35206.8192 -52700.6512 308.4603 -87907.4703 -52519.9185 310.4179 -12459.9816 -112.7936 455709.0561 0.3652 1.0260 SMD 2198300 -23.7976 -1.78555 -15.7031 0 0 -62.6616 PRESSURE: 2198300 -11899.1 139.247 124.524 139.247 -11390.6 -388.772 119.861 -398.823 -12997.7 GPRESSURE: 2198300 738.56 182.905 -94.1988 49.0837 863.448 -423.447 -4.18376 -303.414 -946.934 PRESSAVG: 2198300 608.282 -42.7258 165.889 -42.7258 412.763 -107.618 159.438 -113.438 -1042.02 GPRESSAVG: 2198300 603.235 -43.371 163.761 -51.8301 416.352 -100.619 155.551 -106.037 -1039.66 ENERGY: 2198300 6468.0937 12276.3514 4953.1156 256.7674 -113173.6797 1131.0611 0.3299 0.0000 35395.6621 -52692.2984 310.1148 -88087.9606 -52506.5325 309.5989 -12095.7931 218.3579 455707.2026 -6.9902 -6.6923 SMD 2198400 -23.5017 -1.91581 -15.5331 0 0 -74.5469 PRESSURE: 2198400 -11873.1 -110.925 413.74 -110.925 -11748.4 264.721 404.616 266.552 -13017.7 GPRESSURE: 2198400 430.807 -100.788 232.77 -99.8686 205.994 154.905 305.761 79.2393 -853.858 PRESSAVG: 2198400 553.507 -102.809 10.2929 -102.809 510.347 92.3124 5.04363 90.4401 -1024.92 GPRESSAVG: 2198400 564.784 -103.741 6.23488 -97.1069 505.983 92.6898 0.06622 94.4894 -1026.06 ENERGY: 2198400 6481.9667 12237.5874 5037.6348 241.8924 -113275.2227 1220.4992 0.5197 0.0000 35272.6479 -52782.4747 309.0370 -88055.1226 -52599.4254 310.3378 -12213.0455 -72.3523 455230.0704 12.9793 14.9027 SMD 2198500 -23.2661 -2.13934 -15.2681 0 0 -93.0246 PRESSURE: 2198500 -11403.8 -228.936 404.259 -228.936 -11563 321.798 387.594 330.061 -13283 GPRESSURE: 2198500 810.404 -259.573 554.787 -235.739 574.03 41.2205 390.462 167.13 -1184.46 PRESSAVG: 2198500 559.659 -92.6731 90.9585 -92.6731 446.498 -20.5463 77.3334 -16.1093 -1010.78 GPRESSAVG: 2198500 544.481 -88.8527 95.7959 -87.9992 447.021 -17.5851 95.1244 -22.9391 -1003.38 ENERGY: 2198500 6343.5546 12300.0456 5103.5238 247.7595 -113252.7725 1236.2195 1.2179 0.0000 35292.8050 -52727.6466 309.2136 -88020.4516 -52536.9991 310.1272 -12083.2437 66.6563 454904.6597 -1.5411 -3.9588 SMD 2198600 -23.8241 -2.56217 -15.1508 0 0 -101.245 PRESSURE: 2198600 -11196.3 -30.3415 123.833 -30.3415 -11803.6 -139.196 100.295 -143.161 -13615.6 GPRESSURE: 2198600 754.724 -256.487 372.63 -44.4607 439.636 21.2059 286.817 -195.015 -1421.34 PRESSAVG: 2198600 604.642 -46.4891 94.8626 -46.4891 515.507 54.1923 76.4104 54.7776 -1114.71 GPRESSAVG: 2198600 615.159 -53.9691 105.216 -52.251 518.793 47.7425 65.9947 60.5377 -1118.41 ENERGY: 2198600 6449.2898 12162.4780 5067.2629 267.1220 -112962.4900 1065.7426 2.0075 0.0000 35236.4361 -52712.1510 308.7197 -87948.5872 -52527.6540 309.3504 -12205.1521 -75.6612 455144.6385 1.8129 5.1796 SMD 2198700 -24.3066 -2.81687 -15.3082 0 0 -90.3792 PRESSURE: 2198700 -11663.7 -38.9951 155.108 -38.9951 -11454.3 117.927 136.251 115.694 -13288.2 GPRESSURE: 2198700 317.206 -280.069 57.8226 17.6717 766.435 237.092 91.0914 222.733 -1081.69 PRESSAVG: 2198700 642.672 -6.57345 205.986 -6.57345 494.498 42.1937 186.101 39.4762 -1190.81 GPRESSAVG: 2198700 639.198 -2.84412 206.302 1.27135 491.559 52.1983 194.03 35.901 -1189.55 ENERGY: 2198700 6442.5116 12337.5293 5035.3762 251.3910 -113017.3364 879.7516 1.6121 0.0000 35403.6059 -52665.5587 310.1844 -88069.1647 -52479.5458 310.2805 -12135.3695 0.6491 456110.9450 -17.8802 -19.5984 SMD 2198800 -24.258 -3.09224 -15.6812 0 0 -64.534 PRESSURE: 2198800 -11293.4 17.8004 137.724 17.8004 -11417 26.203 116.298 24.2389 -12902.3 GPRESSURE: 2198800 892.815 -33.088 139.865 48.4472 923.745 85.7694 142.19 113.537 -557.699 PRESSAVG: 2198800 594.807 -17.2284 124.525 -17.2284 458.556 -14.562 107.179 -15.1129 -1048.69 GPRESSAVG: 2198800 604.461 -11.7076 115.749 -25.6491 464.59 -10.1082 99.226 -21.1424 -1055.84 ENERGY: 2198800 6345.7281 12337.8802 5021.1189 263.6990 -113343.8875 1253.1899 1.2861 0.0000 35530.1121 -52590.8734 311.2927 -88120.9855 -52399.5634 310.3305 -11870.9136 419.6203 455391.3748 1.5584 4.4024 SMD 2198900 -23.6867 -3.30565 -16.3236 0 0 -19.9661 PRESSURE: 2198900 -11999.6 -339.367 542.451 -339.367 -11795.2 -50.0872 520.093 -48.2081 -13528.9 GPRESSURE: 2198900 150.238 -179.901 175.096 -263.275 348.672 -97.2121 235.697 9.08949 -1375.17 PRESSAVG: 2198900 576.848 -77.3253 107.217 -77.3253 577.552 -9.90679 84.094 -9.87437 -1084.55 GPRESSAVG: 2198900 561.801 -79.3749 104.363 -67.8598 570.122 -20.1788 87.8993 -2.07507 -1080.21 ENERGY: 2198900 6507.9955 12287.6749 5055.8514 254.7273 -113063.7608 935.0451 1.7093 0.0000 35440.0511 -52580.7063 310.5037 -88020.7574 -52392.2587 311.2552 -12441.2252 -292.0863 456989.7947 23.2835 17.2367 SMD 2199000 -23.2635 -3.65486 -16.9676 0 -0 24.7077 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2199000 -12145 -550.136 -256.29 -550.136 -11753 9.31656 -273.972 18.3772 -13107.4 GPRESSURE: 2199000 320.351 -243.837 -123.281 -325.693 538.05 98.6869 -165.948 -157.56 -1112.41 PRESSAVG: 2199000 503.758 -131.535 76.0377 -131.535 427.236 -15.4584 56.0145 -12.5889 -980.781 GPRESSAVG: 2199000 510.295 -129.912 79.8176 -139.429 432.933 -7.79607 48.7053 -15.4132 -983.931 TIMING: 2199000 CPU: 51165, 0.0232695/step Wall: 51165, 0.0232695/step, 24.5687 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2199000 6557.4169 12173.3989 5075.9333 236.2274 -113264.7475 1156.5231 1.6786 0.0000 35466.2835 -52597.2858 310.7335 -88063.5692 -52410.2958 310.6343 -12335.1368 -84.6708 455785.6631 -16.5954 -13.5674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2199000 WRITING COORDINATES TO DCD FILE AT STEP 2199000 WRITING COORDINATES TO RESTART FILE AT STEP 2199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2199000 FINISHED WRITING RESTART VELOCITIES SMD 2199100 -23.1436 -3.90874 -17.4495 0 -0 58.1168 PRESSURE: 2199100 -11810.7 -426.237 -168.364 -426.237 -12220 -159.334 -189.084 -153.198 -12662.3 GPRESSURE: 2199100 592.705 -223.022 73.7708 -100.237 161.577 -88.3548 140.164 -89.0359 -766.249 PRESSAVG: 2199100 583.191 -182.647 128.217 -182.647 503.601 112.255 108.728 118.761 -1091.33 GPRESSAVG: 2199100 588.566 -193.129 137.762 -178.248 499.98 103.657 113.889 126.306 -1084.23 ENERGY: 2199100 6363.6770 12235.3264 5010.9986 250.1911 -113146.3745 1079.3692 1.8172 0.0000 35543.3821 -52661.6129 311.4090 -88204.9950 -52468.9269 310.5539 -12231.0031 -3.9889 456562.7918 -1.5134 1.4386 SMD 2199200 -23.2001 -3.57127 -17.1915 0 -0 40.1207 PRESSURE: 2199200 -11759.7 -559.762 -373.53 -559.762 -11683.5 -201.97 -404.348 -198.127 -12710.4 GPRESSURE: 2199200 500.126 -462.44 82.6658 -261.096 389.995 -51.5145 12.4812 -270.225 -940.366 PRESSAVG: 2199200 562.184 -125.743 96.714 -125.743 392.18 34.3168 69.2286 42.5026 -944.103 GPRESSAVG: 2199200 557.079 -122.825 85.6676 -125.572 395.298 29.0718 73.3481 29.3288 -953.74 ENERGY: 2199200 6377.3969 12271.8456 4989.4926 268.2032 -113118.4576 1200.9711 2.0596 0.0000 35387.2852 -52621.2034 310.0414 -88008.4886 -52433.5384 309.9281 -12051.1735 -16.7483 457062.2282 3.4204 -0.4539 SMD 2199300 -23.394 -2.81731 -16.7953 0 -0 12.5285 PRESSURE: 2199300 -11926.8 -251.026 -4.7742 -251.026 -11568.2 53.4349 -30.9159 58.6126 -12443.2 GPRESSURE: 2199300 570.587 -15.1151 114.633 -127.775 463.913 61.3796 112.204 99.6116 -591.098 PRESSAVG: 2199300 496.072 -61.4372 3.77755 -61.4372 396.637 45.9344 -23.9086 53.0972 -877.188 GPRESSAVG: 2199300 494.906 -60.5458 5.68904 -64.8555 387.592 57.8104 -30.8005 58.4714 -870.436 ENERGY: 2199300 6369.9939 12270.5699 5073.2171 241.2232 -113116.0295 1235.3843 2.2828 0.0000 35340.1335 -52583.2248 309.6283 -87923.3583 -52393.9078 309.7032 -11979.3933 147.8006 456250.0146 5.1735 4.0206 SMD 2199400 -23.617 -3.23705 -16.902 0 -0 19.8692 PRESSURE: 2199400 -11654.2 -339.321 -166.431 -339.321 -11482.5 30.1837 -200.09 29.5841 -12125.6 GPRESSURE: 2199400 698.858 -166.474 -51.3807 -72.943 526.052 -56.3325 -172.537 32.0136 -638.979 PRESSAVG: 2199400 548.416 -177.042 65.8414 -177.042 284.326 37.1061 37.2886 34.5829 -858.017 GPRESSAVG: 2199400 549.114 -176.921 68.057 -174.921 291.617 39.9063 33.7598 28.3934 -855.251 ENERGY: 2199400 6426.9282 12187.1109 5088.0382 235.6794 -113018.3748 1187.3183 2.7211 0.0000 35371.5678 -52519.0109 309.9037 -87890.5787 -52324.4413 308.8125 -11754.1162 195.3105 456730.6126 -8.4250 -4.8400 SMD 2199500 -23.5788 -3.45584 -17.0663 0 -0 31.2174 PRESSURE: 2199500 -11677.2 -189.768 -1.84092 -189.768 -11697.2 354.697 -26.8355 361.422 -12765.3 GPRESSURE: 2199500 619.033 -206.092 67.9431 -192.905 174.299 534.893 -191.065 300.509 -934.975 PRESSAVG: 2199500 511.105 -132.428 111.362 -132.428 378.024 19.9989 83.6203 21.5818 -909.447 GPRESSAVG: 2199500 514.64 -135.958 106.679 -130.94 375.543 10.6143 81.9825 32.1513 -920.183 ENERGY: 2199500 6482.0244 12203.3164 5052.2210 237.0983 -112920.6126 1148.7729 1.6528 0.0000 35279.2306 -52516.2961 309.0947 -87795.5267 -52329.1924 310.0917 -12046.5521 -47.2145 457492.0511 -6.7728 -9.9999 SMD 2199600 -23.2459 -3.78471 -17.3951 0 -0 53.9912 PRESSURE: 2199600 -11665.2 13.0553 49.3324 13.0553 -11750 -26.3578 12.8262 -37.132 -12383.3 GPRESSURE: 2199600 620.414 13.451 -10.3237 170.094 444.922 -202.984 17.9377 -116.162 -533.893 PRESSAVG: 2199600 489.833 -103.993 104.844 -103.993 324.679 38.4401 73.4369 36.7664 -791.682 GPRESSAVG: 2199600 487.653 -97.4529 102.095 -110.105 333.869 46.3597 84.5842 32.9027 -789.291 ENERGY: 2199600 6344.6645 12378.6708 4992.1386 247.4144 -113374.1699 1452.1891 3.5471 0.0000 35409.5353 -52546.0101 310.2363 -87955.5454 -52362.0933 309.9147 -11932.8475 177.1474 457140.8559 7.6100 10.7437 SMD 2199700 -23.5765 -3.18112 -17.4474 0 -0 57.553 PRESSURE: 2199700 -11168.9 -186.809 410.219 -186.809 -11884.4 -145.45 379.697 -147.101 -12207.2 GPRESSURE: 2199700 916.749 -143.796 328.831 -253.456 419.839 87.8463 344.41 35.8041 -462.944 PRESSAVG: 2199700 569.099 -103.559 167.502 -103.559 297.607 -89.4543 135.157 -92.7294 -903.754 GPRESSAVG: 2199700 569.296 -105.545 174.459 -99.629 294.191 -80.6402 121.24 -98.4263 -897.605 ENERGY: 2199700 6391.0639 12326.3987 5057.3586 244.2249 -113323.8574 1448.7529 3.2533 0.0000 35365.1914 -52487.6136 309.8478 -87852.8050 -52301.9950 310.6330 -11753.5254 291.2146 458166.1144 -12.3492 -11.3726 SMD 2199800 -23.7092 -2.51226 -16.875 0 -0 17.7153 PRESSURE: 2199800 -11421.2 -82.228 421.332 -82.228 -11991 -367.664 395.316 -372.176 -13105 GPRESSURE: 2199800 753.155 -81.4102 409.63 42.7248 280.4 -201.353 378.577 -303.666 -1008.79 PRESSAVG: 2199800 663.827 -98.24 163.901 -98.24 202.133 -42.9454 136.521 -42.9082 -798.193 GPRESSAVG: 2199800 663.286 -101.217 165.045 -94.3095 202.746 -49.6942 148.565 -40.9439 -806.921 ENERGY: 2199800 6379.6939 12320.6132 5055.7011 251.3586 -113546.0895 1540.3111 2.2938 0.0000 35451.2567 -52544.8609 310.6019 -87996.1176 -52352.0412 310.3971 -12172.4057 8.2544 457862.5506 22.5890 19.7038 SMD 2199900 -24.0741 -2.24658 -16.2693 0 0 -24.4354 PRESSURE: 2199900 -11944.6 -539.896 -203.045 -539.896 -11988.2 -134.528 -218.742 -141.09 -13027.7 GPRESSURE: 2199900 542.567 -216.25 -21.7136 -101.166 199.114 -234.493 -57.4774 -183.564 -1121.83 PRESSAVG: 2199900 616.284 -149.307 175.998 -149.307 371.243 -93.9788 156.186 -103.049 -962.46 GPRESSAVG: 2199900 618.117 -135.83 173.844 -146.194 370.958 -102.31 152.944 -98.5398 -955.628 ENERGY: 2199900 6481.0074 12175.8820 5064.9881 251.5085 -113092.9631 1160.5874 2.0931 0.0000 35368.5110 -52588.3856 309.8769 -87956.8967 -52403.9129 310.6851 -12320.1714 -126.7180 457924.0852 8.3555 11.1490 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2200000 -24.1717 -2.94615 -15.906 0 0 -49.7466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2200000 -11992.8 -147.611 29.2967 -147.611 -12506.5 122.641 17.3471 125.643 -12974.5 GPRESSURE: 2200000 396.111 112.273 -9.16902 43.3152 80.4865 29.6274 -25.9797 197.53 -1227.84 PRESSAVG: 2200000 608.562 -192.695 73.6529 -192.695 304.693 -78.2445 59.4228 -79.8239 -933.62 GPRESSAVG: 2200000 605.919 -186.213 72.5881 -202.879 300.88 -72.2707 51.8628 -78.7932 -939.952 TIMING: 2200000 CPU: 51188.4, 0.0233645/step Wall: 51188.4, 0.0233645/step, 24.6625 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200000 6421.5666 12212.3680 5015.3427 236.4010 -113150.5869 1232.6240 1.6949 0.0000 35357.2625 -52673.3273 309.7783 -88030.5898 -52491.5820 309.8920 -12491.2712 -250.4127 457427.8602 -6.7881 -11.0514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200000 WRITING COORDINATES TO DCD FILE AT STEP 2200000 WRITING COORDINATES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART VELOCITIES SMD 2200100 -24.4927 -3.57851 -16.0845 0 0 -37.4144 PRESSURE: 2200100 -11039.5 -383.292 13.7956 -383.292 -11600 106.412 5.69329 110.965 -12944.1 GPRESSURE: 2200100 911.567 -38.3882 -65.6114 -158.92 941.309 49.6725 -31.8458 37.5199 -794.622 PRESSAVG: 2200100 625.859 -99.9178 110.634 -99.9178 288.139 88.3241 102.38 89.4283 -876.066 GPRESSAVG: 2200100 616.865 -109.212 103.205 -94.8642 292.017 81.8734 108.593 100.699 -873.444 ENERGY: 2200100 6410.9121 12247.2042 4992.1281 241.3425 -113480.6646 1372.9872 0.9389 0.0000 35400.0369 -52815.1147 310.1531 -88215.1516 -52622.2877 309.7004 -11861.1955 352.7514 455483.3352 12.6442 11.8127 SMD 2200200 -24.2849 -3.95382 -16.7301 0 -0 7.36925 PRESSURE: 2200200 -11312.7 -572.787 -240.072 -572.787 -11358 -339.656 -245.443 -341.832 -12816.2 GPRESSURE: 2200200 299.619 -326.167 -173.178 -138.098 424.339 -260.418 -140.026 -138.611 -839.864 PRESSAVG: 2200200 549.64 -109.397 22.197 -109.397 355.233 41.62 12.0553 43.8651 -1009.19 GPRESSAVG: 2200200 552.984 -111.296 33.9981 -101.619 355.593 43.5711 14.6398 32.7135 -1012.53 ENERGY: 2200200 6422.7993 12177.8541 5046.1809 244.4304 -113166.0786 1170.6740 1.6486 0.0000 35312.0677 -52790.4236 309.3824 -88102.4913 -52599.3284 309.8460 -11828.9548 -38.6354 456403.4072 -34.7726 -34.6498 LDB: ============= START OF LOAD BALANCING ============== 51237.4 LDB: ============== END OF LOAD BALANCING =============== 51237.4 SMD 2200300 -24.1585 -3.96298 -17.2046 0 -0 40.2703 PRESSURE: 2200300 -11274.6 -81.0552 -231.571 -81.0552 -11987.3 -80.5704 -244.231 -77.9614 -13680.6 GPRESSURE: 2200300 437.945 56.2026 -132.969 -93.3194 129.835 -120.848 -192.851 -154.081 -1450.45 PRESSAVG: 2200300 569.108 -133.318 -2.92994 -133.318 471.747 -34.8733 -15.5455 -37.1978 -1016.25 GPRESSAVG: 2200300 583.056 -143.684 -4.93122 -138.655 467.921 -38.3457 -12.7372 -39.9057 -1010.15 ENERGY: 2200300 6415.2582 12269.8502 5069.8094 254.4296 -113218.8360 1230.4370 1.8009 0.0000 35140.0331 -52837.2178 307.8751 -87977.2509 -52653.9416 309.2930 -12314.1695 -294.2242 457618.7740 8.2007 13.6093 LDB: ============= START OF LOAD BALANCING ============== 51239.8 LDB: TIME 51239.8 LOAD: AVG 1.5397 MAX 1.59127 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25942 LDB: TIME 51239.8 LOAD: AVG 1.5397 MAX 1.59127 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25942 LDB: ============== END OF LOAD BALANCING =============== 51239.8 SMD 2200400 -24.5602 -3.47656 -16.8476 0 -0 15.3971 PRESSURE: 2200400 -11546.6 -279.412 -252.869 -279.412 -12185.8 -72.9749 -266.798 -76.8397 -13347.9 GPRESSURE: 2200400 549.775 -202.304 -102.205 -105.003 418.686 40.634 -21.5422 -79.9377 -1335.1 PRESSAVG: 2200400 624.522 -71.1318 -23.4405 -71.1318 357.469 31.1309 -38.0292 33.2909 -982.641 GPRESSAVG: 2200400 615.628 -68.2772 -33.7264 -68.3282 365.334 31.9614 -42.5217 42.3467 -969.479 ENERGY: 2200400 6469.7212 12265.2154 4990.7834 226.5973 -113166.9786 1119.8098 1.2773 0.0000 35340.3310 -52753.2432 309.6300 -88093.5742 -52563.6843 309.5138 -12360.1023 -122.2136 456733.5395 -0.2166 3.8278 SMD 2200500 -24.538 -3.86284 -17.108 0 -0 33.4177 PRESSURE: 2200500 -11424.6 -371.331 -154.008 -371.331 -12227.5 -298.038 -169.48 -297.567 -12792.7 GPRESSURE: 2200500 982.301 -265.876 -32.6685 -329.874 502.889 -255.526 -14.5013 -133.171 -597.718 PRESSAVG: 2200500 673.135 -124.814 -43.2563 -124.814 311.458 -55.5219 -57.4681 -56.9154 -978.216 GPRESSAVG: 2200500 681.425 -123.892 -39.3903 -125.165 310.517 -44.3293 -58.2063 -64.0475 -992.246 ENERGY: 2200500 6319.1518 12212.1331 5040.2979 248.8594 -113606.7180 1478.2662 0.8592 0.0000 35425.6160 -52881.5344 310.3772 -88307.1504 -52691.9509 310.1620 -12148.2819 295.8242 455487.9240 2.1256 -0.1014 SMD 2200600 -24.387 -4.13803 -17.5474 0 -0 63.8765 PRESSURE: 2200600 -11840.8 -184.895 395.673 -184.895 -12107.7 62.7963 380.803 67.1198 -13199.9 GPRESSURE: 2200600 709.256 -77.6534 266.613 -181.433 296.802 168.509 315.489 172.348 -897.087 PRESSAVG: 2200600 685.308 -177.876 -3.61524 -177.876 297.113 27.1364 -17.5447 28.6566 -1003.45 GPRESSAVG: 2200600 683.274 -179.509 -10.1388 -180.131 290.46 24.0284 -17.5226 30.4085 -996.851 ENERGY: 2200600 6424.7288 12198.4403 5025.8567 253.5769 -113562.8683 1464.4834 1.1256 0.0000 35337.7977 -52856.8590 309.6078 -88194.6566 -52679.5196 309.2056 -12382.8152 36.3238 455655.2570 -7.0087 -7.7060 SMD 2200700 -24.5372 -4.49079 -17.3518 0 -0 50.2209 PRESSURE: 2200700 -11811.3 -212.61 374.136 -212.61 -11795.3 -160.342 355.94 -158.48 -13115.1 GPRESSURE: 2200700 582.666 -132.294 96.7025 -224.039 492.518 -95.4771 107.954 158.645 -684.942 PRESSAVG: 2200700 706.053 -71.7101 27.2322 -71.7101 358.011 -84.5648 11.3836 -82.6136 -1054.37 GPRESSAVG: 2200700 701.256 -76.8949 33.3916 -78.755 359.932 -86.3719 5.69442 -75.0694 -1059.68 ENERGY: 2200700 6431.3969 12288.3581 5015.2645 243.5549 -113345.6062 1331.2031 1.2537 0.0000 35209.8132 -52824.7619 308.4865 -88034.5751 -52643.4789 310.3385 -12240.5641 130.0807 455842.5524 3.2322 0.5040 SMD 2200800 -24.9355 -4.38242 -17.1474 0 -0 35.9473 PRESSURE: 2200800 -11540.4 -167.417 -4.40878 -167.417 -11636.6 -229.16 -29.3761 -222.652 -13131.6 GPRESSURE: 2200800 739.157 0.918058 43.0854 -18.1841 579.1 -34.3139 -172.478 -145.159 -1008.94 PRESSAVG: 2200800 580.093 -91.1441 33.2158 -91.1441 339.965 -33.5963 13.8546 -30.7317 -983.753 GPRESSAVG: 2200800 579.092 -82.9019 25.0249 -80.1064 343.098 -39.6568 26.8027 -35.8079 -988.899 ENERGY: 2200800 6422.5983 12218.0403 5047.6882 236.6370 -113384.7475 1331.2474 1.5107 0.0000 35250.4445 -52876.5811 308.8425 -88127.0256 -52684.1791 309.3347 -12102.8897 103.1063 455626.1331 -21.2319 -22.2364 SMD 2200900 -24.7876 -4.05898 -16.9355 0 -0 21.156 PRESSURE: 2200900 -11334.9 -380.712 -31.9172 -380.712 -11563.3 -201.787 -61.0305 -193.793 -12870.6 GPRESSURE: 2200900 829.758 -390.574 -161.901 -309.169 714.731 -193.682 -122.386 -84.3416 -1035.59 PRESSAVG: 2200900 695.075 -59.1032 87.403 -59.1032 468.387 -42.4892 60.2169 -36.7281 -1251.85 GPRESSAVG: 2200900 691.228 -52.5535 104.78 -64.2672 462.567 -38.1949 49.1503 -42.1141 -1253.63 ENERGY: 2200900 6505.7984 12251.8018 5036.7560 249.8458 -113302.3565 1266.0558 1.8545 0.0000 35189.3064 -52800.9377 308.3068 -87990.2441 -52613.8229 309.4561 -11922.9085 169.6321 455254.8128 -29.4625 -33.2770 SMD 2201000 -23.9657 -3.48801 -16.6183 0 0 -0.952918 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2201000 -11544.6 126.713 100.191 126.713 -11223 -251.797 85.478 -249.656 -12782.5 GPRESSURE: 2201000 786.318 25.5422 194.229 42.437 653.118 -238.627 135.33 -134.097 -904.385 PRESSAVG: 2201000 598.478 -144.825 36.0377 -144.825 497.008 26.5657 10.8087 30.8766 -1020.28 GPRESSAVG: 2201000 601.505 -140.188 29.4619 -154.853 499.873 21.8266 17.9714 32.7123 -1011.19 TIMING: 2201000 CPU: 51211.6, 0.0232979/step Wall: 51211.6, 0.0232979/step, 24.5858 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2201000 6416.2230 12243.1964 4989.1961 262.9706 -113655.5289 1443.1147 1.3566 0.0000 35483.9003 -52815.5712 310.8879 -88299.4715 -52622.4107 309.8131 -11850.0220 178.3502 455110.1157 25.0671 30.0626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2201000 WRITING COORDINATES TO DCD FILE AT STEP 2201000 WRITING COORDINATES TO RESTART FILE AT STEP 2201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2201000 FINISHED WRITING RESTART VELOCITIES SMD 2201100 -23.6107 -3.11441 -16.5401 0 0 -6.45344 PRESSURE: 2201100 -11278.9 -227.914 191.273 -227.914 -11467.4 -135.96 178.564 -138.944 -13048.1 GPRESSURE: 2201100 807.375 -28.7349 386.82 106.145 661.647 -24.651 137.774 -28.8238 -989.851 PRESSAVG: 2201100 546.837 -63.6696 92.7741 -63.6696 498.384 -82.0864 80.2253 -80.5938 -1125.23 GPRESSAVG: 2201100 548.032 -71.7205 104.761 -46.7583 494.132 -77.4098 73.409 -79.6574 -1118.52 ENERGY: 2201100 6324.5993 12280.8662 5014.6634 263.7641 -113193.7000 1176.4065 2.4252 0.0000 35406.8562 -52724.1192 310.2129 -88130.9754 -52530.5291 310.7715 -11931.4713 159.7236 456063.3412 -26.6703 -25.4507 SMD 2201200 -23.626 -3.14845 -16.2852 0 0 -24.2354 PRESSURE: 2201200 -12118.2 -499.714 87.3592 -499.714 -11524.8 133.336 69.442 134.331 -13489.1 GPRESSURE: 2201200 297.755 -208.642 91.0302 -184.302 527.721 8.84905 100.953 168.481 -1505.96 PRESSAVG: 2201200 713.072 -86.9446 110.942 -86.9446 491.027 -17.2682 96.9983 -21.6224 -1164.56 GPRESSAVG: 2201200 713.467 -95.0148 102.18 -95.4742 488.226 -25.597 90.382 -17.9985 -1167.78 ENERGY: 2201200 6560.2432 12286.7059 5047.9792 244.3215 -113388.8352 1278.4205 2.0900 0.0000 35241.5665 -52727.5084 308.7647 -87969.0749 -52541.9514 309.8744 -12377.3781 -226.8280 455943.5589 13.1795 11.3055 SMD 2201300 -23.7986 -3.6301 -16.4536 0 0 -12.6045 PRESSURE: 2201300 -11420 -207.355 341.815 -207.355 -11383.8 -454.396 320.382 -451.238 -12889.5 GPRESSURE: 2201300 542.19 -105.646 167.295 -31.9067 747.545 -338.016 171.05 -518.429 -888.677 PRESSAVG: 2201300 614.126 -108.3 83.4707 -108.3 377.972 -64.8374 63.0227 -58.4317 -1029.2 GPRESSAVG: 2201300 609.421 -103.36 77.0996 -118.056 382.69 -54.2899 71.5573 -67.5228 -1022.36 ENERGY: 2201300 6363.5710 12165.9028 4995.3100 249.2296 -113013.7195 1084.7156 2.0494 0.0000 35296.3149 -52856.6261 309.2444 -88152.9410 -52661.8937 309.7553 -11897.7658 133.6859 455699.0111 -12.3682 -10.0837 SMD 2201400 -23.9599 -4.12653 -16.7287 0 -0 6.43898 PRESSURE: 2201400 -11329.2 -351.713 -124.451 -351.713 -11995.1 155.068 -139.691 159.239 -12639.4 GPRESSURE: 2201400 757.373 -228.669 7.95802 -57.5677 331.858 210.92 -52.0071 183.069 -648.554 PRESSAVG: 2201400 590.452 -57.7437 61.8465 -57.7437 409.191 -19.5149 40.6849 -15.5453 -1024.21 GPRESSAVG: 2201400 598.273 -46.2507 64.4834 -45.3937 410.333 -33.8552 31.2409 -10.9485 -1032.54 ENERGY: 2201400 6373.7032 12183.2279 4993.6508 273.5720 -113266.7135 1206.9353 1.3101 0.0000 35279.3756 -52954.9387 309.0959 -88234.3142 -52761.7736 308.8561 -11987.8971 146.8922 455813.5539 -8.1880 -7.9792 SMD 2201500 -23.9285 -4.38029 -16.7725 0 -0 9.41329 PRESSURE: 2201500 -11375.3 -275.208 -207.85 -275.208 -11760.3 -119.851 -225.07 -111.3 -13373.9 GPRESSURE: 2201500 979.903 -155.641 -176.235 -98.038 511.464 -38.2558 60.5502 78.7809 -1182.35 PRESSAVG: 2201500 680.948 -162.227 -4.44158 -162.227 333.607 -68.0268 -18.08 -62.2776 -998.421 GPRESSAVG: 2201500 684.59 -175.968 -4.4743 -158.944 339.183 -61.7738 -13.9638 -67.7813 -997.328 ENERGY: 2201500 6479.8418 12290.0303 4990.9062 252.2160 -113246.8572 1157.5662 1.2878 0.0000 35063.2490 -53011.7598 307.2024 -88075.0089 -52832.4580 309.1437 -12169.7955 103.0069 456220.1834 5.3780 8.8153 SMD 2201600 -23.7563 -4.25246 -16.5771 0 0 -4.23466 PRESSURE: 2201600 -11890.5 -476.839 -161.425 -476.839 -12411.2 125.874 -176.968 131.634 -13531.8 GPRESSURE: 2201600 425.149 -231.455 -219.251 -190.682 -33.5349 88.6936 25.5945 198.286 -1587.8 PRESSAVG: 2201600 669.521 -110.127 -25.2314 -110.127 477.309 -74.9887 -40.9713 -70.0568 -1046.49 GPRESSAVG: 2201600 665.521 -117.748 -18.4186 -117.052 472.677 -59.1411 -36.0315 -64.0892 -1045.59 ENERGY: 2201600 6345.7138 12222.9355 4978.1716 244.4260 -113254.6994 1111.3758 0.8989 0.0000 35321.6200 -53029.5579 309.4661 -88351.1778 -52837.8975 308.4077 -12611.1830 -398.7294 456094.2635 33.4467 30.8681 SMD 2201700 -23.7045 -3.53642 -16.7228 0 -0 5.82225 PRESSURE: 2201700 -11750.4 -161.039 -245.003 -161.039 -12014.9 152.842 -264.911 164.845 -12754.6 GPRESSURE: 2201700 700.061 -154.158 -182.526 16.1289 320.695 11.1267 -84.853 236.603 -828.533 PRESSAVG: 2201700 662.629 -192.798 45.5605 -192.798 400.515 -16.2955 26.8991 -3.82029 -1068.11 GPRESSAVG: 2201700 664.076 -179.214 46.9846 -190.609 401.772 -28.7746 33.2714 -6.27843 -1073.86 ENERGY: 2201700 6346.6784 12166.3749 4987.5169 242.4136 -113261.4346 1220.5972 1.1374 0.0000 35319.2573 -52977.4590 309.4454 -88296.7163 -52788.9305 309.0324 -12173.3002 64.0743 455395.0486 -1.6553 -2.6696 SMD 2201800 -23.5731 -3.19389 -16.2171 0 0 -29.3841 PRESSURE: 2201800 -12018.2 -157.655 -389.9 -157.655 -11656.5 -328.844 -406.173 -329.083 -13023.9 GPRESSURE: 2201800 506.218 -22.0046 -207.141 -86.8563 249.027 -222.502 -223.073 -332.08 -810.296 PRESSAVG: 2201800 696.309 -51.9974 -33.8304 -51.9974 411.732 -160.095 -51.9412 -153.291 -1083.98 GPRESSAVG: 2201800 697.171 -57.809 -36.7051 -52.5115 408.038 -145.373 -60.1803 -163.894 -1082.08 ENERGY: 2201800 6467.9685 12152.0494 4998.1196 246.9628 -113065.4670 1138.0725 0.7061 0.0000 35226.4681 -52835.1199 308.6324 -88061.5880 -52654.6904 309.6791 -12232.8642 -18.3502 456139.0964 8.0202 7.7093 SMD 2201900 -23.7126 -3.00477 -15.9339 0 0 -49.1271 PRESSURE: 2201900 -11346.7 -201.32 -173.024 -201.32 -11952.3 -277.428 -184.837 -281.912 -13027.4 GPRESSURE: 2201900 680.508 17.8515 -166.816 -97.92 394.66 -178.009 23.0231 -239.095 -860.517 PRESSAVG: 2201900 610.542 -98.7113 60.2396 -98.7113 272.614 -42.4641 43.8613 -43.146 -991.87 GPRESSAVG: 2201900 610.345 -94.1957 66.6398 -94.8307 271.886 -60.6402 46.8472 -27.6458 -988.03 ENERGY: 2201900 6456.4717 12302.8452 5028.7179 240.4699 -113343.6242 1323.2364 1.0179 0.0000 35210.4591 -52780.4060 308.4921 -87990.8652 -52600.1483 309.7150 -12108.8125 71.5504 456076.0449 -36.2379 -35.2663 SMD 2202000 -23.8769 -2.97214 -15.8594 0 0 -54.3745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2202000 -12122.7 -46.5908 270.045 -46.5908 -12094.9 -424.201 270.63 -424.98 -13392.9 GPRESSURE: 2202000 205.624 -168.283 181.141 14.7963 229.376 -139.785 188.15 -179.187 -1492.28 PRESSAVG: 2202000 703.43 -79.2466 150.938 -79.2466 309.281 -86.8147 146.321 -88.3098 -1024.24 GPRESSAVG: 2202000 695.717 -80.9647 132.309 -76.9117 312.358 -80.291 148.299 -88.2626 -1031.5 TIMING: 2202000 CPU: 51234.9, 0.0232829/step Wall: 51234.9, 0.0232829/step, 24.5635 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2202000 6364.7827 12313.4745 5017.3456 235.7440 -113282.4801 1009.8141 1.2342 0.0000 35492.3957 -52847.6892 310.9623 -88340.0849 -52650.7335 309.7899 -12536.8537 -352.4263 456699.1166 -3.8427 -7.8071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2202000 WRITING COORDINATES TO DCD FILE AT STEP 2202000 WRITING COORDINATES TO RESTART FILE AT STEP 2202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2202000 FINISHED WRITING RESTART VELOCITIES SMD 2202100 -23.7871 -2.92583 -16.0814 0 0 -39.0193 PRESSURE: 2202100 -10991.2 -148.96 247.17 -148.96 -12061.9 -379.738 237.669 -384.033 -12737.5 GPRESSURE: 2202100 1082.38 -28.4978 266.141 -157.352 341.961 -273.69 331.204 -412.546 -956.816 PRESSAVG: 2202100 721.719 -152.135 118.344 -152.135 308.955 -101.633 114.55 -104.002 -1020.11 GPRESSAVG: 2202100 724.07 -150.13 134.653 -157.62 316.111 -98.0501 101.432 -109.19 -1017.11 ENERGY: 2202100 6349.2818 12151.8526 4983.3003 217.8314 -113001.1260 1149.4342 1.2127 0.0000 35192.9779 -52955.2352 308.3390 -88148.2132 -52772.9952 309.3222 -11930.2089 155.8402 455845.5470 3.5212 7.6887 SMD 2202200 -23.9996 -3.04733 -16.1759 0 0 -32.5204 PRESSURE: 2202200 -11297.2 -395.828 145.088 -395.828 -11921.2 155.374 131.388 147.912 -12672.3 GPRESSURE: 2202200 844.109 -151.004 22.9185 -217.974 460.932 -86.3419 179.771 90.7414 -1010.16 PRESSAVG: 2202200 790.724 -134.281 207.741 -134.281 266.737 -88.7464 198.063 -96.4874 -1079.95 GPRESSAVG: 2202200 791.298 -136.224 203.069 -134.578 260.016 -88.6232 194.007 -101.299 -1081.3 ENERGY: 2202200 6384.3025 12315.4977 4971.5940 258.9971 -113082.6229 1100.5855 1.2195 0.0000 35147.6806 -52902.7460 307.9421 -88050.4266 -52720.2566 309.4014 -11963.5757 98.2932 455363.9363 -7.4946 -9.9956 SMD 2202300 -24.0507 -3.14181 -16.7246 0 -0 5.53395 PRESSURE: 2202300 -11517 61.9108 354.121 61.9108 -12068.7 -22.314 339.867 -28.5632 -13241.5 GPRESSURE: 2202300 213.213 156.575 370.933 -17.3 226.618 155.896 239.402 71.0975 -1159.55 PRESSAVG: 2202300 751.301 -122.703 171.78 -122.703 323.606 -3.61714 154.9 -10.7773 -1044.83 GPRESSAVG: 2202300 752.274 -125.42 151.262 -123.688 322.062 3.5145 179.008 -6.11981 -1040.96 ENERGY: 2202300 6377.2003 12230.2806 5001.1808 261.8655 -112978.8904 996.4556 0.9726 0.0000 35193.9216 -52917.0134 308.3473 -88110.9351 -52729.6464 308.3666 -12275.7291 -239.9061 457155.9660 10.0267 11.1269 SMD 2202400 -23.938 -3.00018 -16.8285 0 -0 12.6813 PRESSURE: 2202400 -10944.8 32.1954 549.262 32.1954 -12365.6 -29.7954 529.002 -31.9762 -12944.4 GPRESSURE: 2202400 727.067 -30.4839 518.636 -48.5454 135.704 -149.155 417.186 2.59075 -1131.29 PRESSAVG: 2202400 669.397 -94.8755 253.078 -94.8755 320.705 66.7972 234.382 65.5315 -917.127 GPRESSAVG: 2202400 669.018 -96.0616 268.089 -93.8209 322.225 59.0794 220.32 67.8191 -916.526 ENERGY: 2202400 6339.9526 12246.3338 5019.6008 268.8413 -113404.0086 1182.2902 1.1588 0.0000 35382.4548 -52963.3763 309.9991 -88345.8311 -52772.0676 308.8786 -12084.9485 -89.5065 457012.9293 24.3250 24.9059 SMD 2202500 -23.7053 -2.74255 -16.9604 0 -0 21.7731 PRESSURE: 2202500 -11404.8 -74.8079 746.035 -74.8079 -12008.8 -2.48315 730.461 -5.32255 -12962.5 GPRESSURE: 2202500 472.466 8.65043 395.844 137.362 249.698 82.9631 341.586 49.6038 -1141.84 PRESSAVG: 2202500 678.612 -51.229 213.457 -51.229 315.78 -70.589 194.475 -71.9356 -1044.07 GPRESSAVG: 2202500 675.909 -50.0734 204.085 -39.5353 311.999 -67.1039 200.508 -73.8842 -1044.92 ENERGY: 2202500 6337.5085 12150.0161 4994.2432 245.7399 -113006.2204 1044.0725 0.9782 0.0000 35330.6023 -52903.0596 309.5448 -88233.6619 -52711.4102 309.8875 -12125.3500 -139.8926 456978.4426 -16.5591 -19.0038 SMD 2202600 -23.6057 -2.46995 -16.7787 0 -0 9.0819 PRESSURE: 2202600 -11431.8 -86.8776 661.71 -86.8776 -12191 -60.8904 644.834 -69.4841 -13313.5 GPRESSURE: 2202600 652.007 -0.927462 387.118 -7.43839 99.5853 69.5629 405.282 -80.3072 -1158.86 PRESSAVG: 2202600 695.31 -14.9632 298.964 -14.9632 270.794 -14.2217 284.683 -19.9898 -1057.23 GPRESSAVG: 2202600 698.674 -8.68838 304.293 -22.4599 277.975 -20.3905 276.324 -20.3262 -1054.63 ENERGY: 2202600 6523.1741 12290.4578 5017.3538 245.2329 -113098.8155 1069.7620 1.7453 0.0000 35064.0836 -52887.0059 307.2097 -87951.0895 -52713.7785 308.9760 -12312.0771 -135.7569 456768.3155 -30.3760 -25.9950 SMD 2202700 -23.582 -2.74968 -16.7964 0 -0 10.239 PRESSURE: 2202700 -11871.8 -116.297 669.866 -116.297 -12476.6 -320.227 651.168 -320.118 -13757.8 GPRESSURE: 2202700 268.567 -62.4131 390.816 -57.7771 -124.712 -138.34 275.312 -91.899 -1640.68 PRESSAVG: 2202700 694.015 110.647 270.949 110.647 394.646 -47.5993 255.191 -53.6067 -1106.02 GPRESSAVG: 2202700 696.002 104.486 272.965 102.485 380.101 -54.3202 258.186 -52.9765 -1102.79 ENERGY: 2202700 6353.9233 12088.5339 4960.3150 233.6774 -113387.3626 1232.2488 2.4759 0.0000 35575.1439 -52941.0443 311.6873 -88516.1882 -52748.0144 309.5328 -12702.0402 -498.9421 456774.5124 -5.7853 -8.8941 SMD 2202800 -23.6344 -3.49374 -16.6263 0 0 -1.64783 PRESSURE: 2202800 -11415.7 -63.887 463.182 -63.887 -12174 -284.519 448.119 -285.091 -13469 GPRESSURE: 2202800 489.237 101.781 197.431 41.5029 264.202 -20.9628 377.188 -97.2406 -1375.98 PRESSAVG: 2202800 739.258 0.973086 169.07 0.973086 363.47 -111.85 150.144 -111.446 -1075.47 GPRESSAVG: 2202800 731.473 -1.15842 175.807 4.41543 370.946 -112.855 151.23 -107.628 -1078.56 ENERGY: 2202800 6382.3864 12201.8472 5026.2595 254.4328 -113238.9040 1172.6209 1.1269 0.0000 35387.3690 -52812.8613 310.0421 -88200.2303 -52620.7820 310.1174 -12352.8917 -207.5132 456818.5963 9.0849 7.9535 SMD 2202900 -23.3901 -4.35908 -16.9022 0 -0 17.4504 PRESSURE: 2202900 -10847.2 -171.102 369.871 -171.102 -11809.5 -175.873 352.126 -180.13 -12820.5 GPRESSURE: 2202900 1003.32 -171.773 270.857 -15.8605 730.05 -152.138 193.728 -203.838 -810.83 PRESSAVG: 2202900 657.74 48.5117 167.668 48.5117 406.137 -59.3684 150.098 -62.6509 -1014.91 GPRESSAVG: 2202900 667.58 48.7121 166.402 46.2971 408.534 -43.5787 153.744 -73.477 -1015.23 ENERGY: 2202900 6330.8729 12216.0549 4977.3817 218.5650 -113320.0965 1327.5406 2.2724 0.0000 35477.8901 -52769.5188 310.8352 -88247.4088 -52591.1458 309.5553 -11825.7221 307.5121 456378.7199 16.3211 20.2935 SMD 2203000 -23.5665 -4.29779 -17.3544 0 -0 48.8024 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2203000 -11076.1 27.6768 449.997 27.6768 -11763.1 -252.517 428.478 -259.923 -12980.6 GPRESSURE: 2203000 846.58 137.389 470.422 264.611 339.302 -210.883 455.401 -175.646 -940.444 PRESSAVG: 2203000 676.356 -25.5085 243.214 -25.5085 316.325 -17.6995 223.029 -21.3872 -1019.17 GPRESSAVG: 2203000 673.967 -23.993 246.419 -39.2628 309.029 -33.5263 220.497 -4.29423 -1019.19 TIMING: 2203000 CPU: 51258.1, 0.0232135/step Wall: 51258.1, 0.0232135/step, 24.4838 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2203000 6371.7247 12276.0959 4989.1406 232.4787 -113045.2951 1081.9054 1.9119 0.0000 35405.1563 -52686.8816 310.1980 -88092.0379 -52498.7916 309.8470 -11939.9317 81.8127 455855.7865 -8.8278 -12.0632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2203000 WRITING COORDINATES TO DCD FILE AT STEP 2203000 WRITING COORDINATES TO RESTART FILE AT STEP 2203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2203000 FINISHED WRITING RESTART VELOCITIES SMD 2203100 -23.6696 -3.87968 -17.8683 0 -0 84.4403 PRESSURE: 2203100 -11336 -350.848 -139.545 -350.848 -11613.7 -435.78 -164.353 -447.058 -12762.2 GPRESSURE: 2203100 820.673 -217.467 -53.3747 -340.048 639.776 -441.239 -132.541 -262.72 -733.844 PRESSAVG: 2203100 662.409 -27.7669 114.107 -27.7669 313.422 -40.0787 91.133 -51.172 -1046.55 GPRESSAVG: 2203100 666.923 -24.8876 110.057 -14.8981 307.383 -34.44 86.8343 -52.0397 -1052.1 ENERGY: 2203100 6407.6152 12126.5994 5034.4039 232.0320 -113515.5167 1305.8180 2.5438 0.0000 35670.2983 -52736.2060 312.5210 -88406.5043 -52548.9098 310.3079 -11903.9748 242.2016 455757.3768 -23.5717 -25.9328 SMD 2203200 -23.7239 -3.60759 -17.4843 0 -0 57.6865 PRESSURE: 2203200 -11550.5 -269.581 -127.295 -269.581 -11634.8 -141.791 -153.603 -144.867 -13237.3 GPRESSURE: 2203200 566.205 -229.468 -203.547 -49.2693 547.859 -83.4699 153.837 -102.038 -1261.13 PRESSAVG: 2203200 643.088 13.843 -38.8809 13.843 414.901 0.345877 -63.711 -7.6526 -1047.46 GPRESSAVG: 2203200 646.007 14.9326 -35.373 8.05442 423.254 2.44861 -52.655 -18.4771 -1041.95 ENERGY: 2203200 6385.1290 12274.1736 4973.3731 248.8742 -113087.5487 1195.6291 1.4520 0.0000 35239.5698 -52769.3480 308.7472 -88008.9178 -52575.6132 310.1724 -12140.8713 -49.0213 457244.4882 3.5097 9.1042 SMD 2203300 -23.8552 -3.16658 -17.0598 0 -0 28.1228 PRESSURE: 2203300 -11870.9 -36.9457 163.435 -36.9457 -12240.6 -182.349 134.443 -184.473 -12350.9 GPRESSURE: 2203300 589.919 -123.728 94.1466 -6.26454 226.55 63.3204 69.1846 -80.8505 -609.798 PRESSAVG: 2203300 608.912 -18.9143 113.034 -18.9143 400.21 3.2138 87.9943 -1.31934 -926.27 GPRESSAVG: 2203300 606.235 -24.9009 111.804 -13.3893 407.853 2.58053 83.1489 0.0343485 -925.01 ENERGY: 2203300 6359.5757 12273.6226 4985.1632 244.4182 -113177.0080 1247.3539 2.0600 0.0000 35267.2872 -52797.5272 308.9900 -88064.8144 -52607.8238 309.2408 -12154.1393 68.8902 456582.5052 27.6176 29.6926 SMD 2203400 -23.7464 -2.92842 -16.8769 0 -0 15.3467 PRESSURE: 2203400 -12106.6 277.172 316.256 277.172 -12039.4 -98.4424 299.713 -98.2944 -13133.2 GPRESSURE: 2203400 581.534 204.957 219.236 103.791 542.912 -51.7324 104.203 -15.5218 -876.003 PRESSAVG: 2203400 588.58 -5.81116 66.5621 -5.81116 328.917 -26.3871 45.7027 -26.206 -934.218 GPRESSAVG: 2203400 589.094 -19.8033 68.3745 -2.63237 327.23 -35.0217 53.4035 -18.2043 -936.134 ENERGY: 2203400 6398.7273 12352.3804 4987.4222 251.5391 -113237.4090 1094.5556 1.5019 0.0000 35262.2896 -52888.9930 308.9463 -88151.2826 -52703.1343 309.2791 -12426.3828 82.8145 457163.3614 -5.5737 -6.6035 SMD 2203500 -23.9693 -2.93296 -16.7812 0 -0 8.62666 PRESSURE: 2203500 -11539 136.746 -275.788 136.746 -11668.6 241.008 -298.788 238.691 -12965.7 GPRESSURE: 2203500 380.901 79.8424 -30.4367 53.6047 536.524 -17.0631 -41.0652 270.314 -1096.78 PRESSAVG: 2203500 449.454 59.881 100.816 59.881 537.284 -73.2934 76.6009 -71.5554 -1003.92 GPRESSAVG: 2203500 442.734 66.7257 99.7067 52.7619 532.045 -70.7698 70.6308 -74.9303 -1002.26 ENERGY: 2203500 6401.3165 12350.3201 5037.0878 249.0531 -112996.5756 1213.2637 1.9390 0.0000 34785.5573 -52958.0383 304.7694 -87743.5955 -52780.5062 307.9930 -12057.7814 -59.7858 456952.9175 -5.7257 -9.1601 SMD 2203600 -24.4496 -3.08308 -17.2124 0 -0 38.5173 PRESSURE: 2203600 -11790.3 0.697125 -20.3597 0.697125 -11511.3 -74.2926 -37.3167 -77.4369 -12653.1 GPRESSURE: 2203600 534.841 208.558 72.4077 163.656 759.281 -234.22 330.975 51.8683 -771.741 PRESSAVG: 2203600 552.764 67.0498 81.8173 67.0498 396.123 -61.9383 60.4604 -65.8183 -937.53 GPRESSAVG: 2203600 546.984 74.885 79.7314 79.508 400.722 -51.0105 59.0884 -71.4297 -945.931 ENERGY: 2203600 6385.0484 12410.3292 5033.0936 265.2817 -113647.6830 1222.0630 1.0764 0.0000 35442.3601 -52888.4306 310.5239 -88330.7907 -52698.6278 309.0566 -11984.8900 174.1272 455638.4134 3.7856 0.5916 SMD 2203700 -24.4423 -2.91159 -17.4635 0 -0 55.8974 PRESSURE: 2203700 -12138.6 -8.27611 12.4264 -8.27611 -11996.3 -130.347 -4.83837 -132.733 -12891.2 GPRESSURE: 2203700 560.521 20.1542 172.142 151.866 26.5514 -182.289 208.978 -41.739 -872.101 PRESSAVG: 2203700 611.166 24.4013 158.714 24.4013 499.293 7.09479 141.37 6.68466 -1008.5 GPRESSAVG: 2203700 621.629 25.6021 166.174 21.2321 491.92 0.438095 138.213 10.6885 -1010.64 ENERGY: 2203700 6306.2225 12386.3199 5039.1904 260.4920 -113345.8168 1234.3515 1.0952 0.0000 35206.7548 -52911.3904 308.4597 -88118.1453 -52717.7763 309.8962 -12342.0682 -95.0094 456841.2985 33.9850 34.3038 SMD 2203800 -24.1584 -3.26485 -16.7319 0 -0 4.99788 PRESSURE: 2203800 -11720.4 -41.8393 256.791 -41.8393 -11974.9 -158.602 245.308 -163.889 -12434.9 GPRESSURE: 2203800 382.921 -36.0259 164.811 -171.9 210.79 -229.768 26.2581 -98.9675 -687.221 PRESSAVG: 2203800 542.666 57.1036 139.628 57.1036 362.773 -115.425 131.773 -119.556 -911.785 GPRESSAVG: 2203800 543.936 58.7347 133.392 48.344 370.632 -116.396 123.037 -123.488 -910.901 ENERGY: 2203800 6268.6501 12384.6708 5026.9145 247.9838 -113296.5129 1302.8521 1.3785 0.0000 35256.9322 -52807.1310 308.8993 -88064.0632 -52622.0315 309.3418 -12043.4026 -31.1699 457243.7774 -2.1157 1.2226 SMD 2203900 -23.5972 -3.90578 -16.8573 0 -0 13.6364 PRESSURE: 2203900 -11767.5 69.9434 338.16 69.9434 -11879.7 -630.058 318.48 -641.478 -13136.6 GPRESSURE: 2203900 479.841 98.8212 27.994 278.914 495.834 -654.298 192.083 -442.835 -1081.89 PRESSAVG: 2203900 642.835 45.048 54.7426 45.048 368.854 -62.1413 36.9143 -70.9146 -990.305 GPRESSAVG: 2203900 637.159 32.306 58.7589 54.642 370.798 -57.5015 45.7963 -76.2042 -985.229 ENERGY: 2203900 6320.5737 12222.9096 5032.5624 267.0283 -113494.1175 1297.1570 2.8772 0.0000 35497.1820 -52853.8273 311.0042 -88351.0093 -52669.9418 309.7015 -12261.2882 -35.4050 456493.9773 7.1277 7.5759 SMD 2204000 -23.8455 -4.27915 -16.7281 0 -0 4.5957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2204000 -11846 99.3595 224.666 99.3595 -12314.5 98.3349 205.717 93.2391 -13227.8 GPRESSURE: 2204000 768.339 20.6432 188.909 -36.3633 298.271 -99.814 125.483 -54.9544 -1118.59 PRESSAVG: 2204000 735.707 13.1898 134.456 13.1898 335.087 -66.421 115.609 -74.4149 -1038.62 GPRESSAVG: 2204000 742.879 21.1593 133.846 4.28258 340.618 -74.3502 116.036 -56.0304 -1041.67 TIMING: 2204000 CPU: 51281.3, 0.0231915/step Wall: 51281.3, 0.0231915/step, 24.4542 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2204000 6378.9270 12258.2706 5027.4102 259.4014 -113435.6553 1329.9146 2.9983 0.0000 35363.2916 -52815.4415 309.8312 -88178.7331 -52634.3915 309.7350 -12462.7774 -17.3270 456055.3211 10.7243 13.9411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2204000 WRITING COORDINATES TO DCD FILE AT STEP 2204000 WRITING COORDINATES TO RESTART FILE AT STEP 2204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2204000 FINISHED WRITING RESTART VELOCITIES SMD 2204100 -23.8182 -4.33495 -16.9173 0 -0 17.6654 PRESSURE: 2204100 -11669.7 34.4848 -279.603 34.4848 -11796.4 47.3551 -293.191 46.6583 -13049.6 GPRESSURE: 2204100 667.579 -31.5064 -208.433 14.9493 613.743 -22.9646 -131.59 -55.5689 -622.266 PRESSAVG: 2204100 616.983 59.9646 151.816 59.9646 357.915 -81.5575 137.422 -85.6881 -979.816 GPRESSAVG: 2204100 614.343 54.5979 152.804 68.8154 342.52 -76.7417 144.266 -89.8352 -966.905 ENERGY: 2204100 6421.9281 12202.6618 5024.4324 266.3699 -113147.8198 1219.6085 1.0585 0.0000 35193.2288 -52818.5319 308.3412 -88011.7606 -52629.2013 309.3470 -12171.9145 219.6852 455633.8967 -1.6395 -3.3472 SMD 2204200 -24.1041 -3.7092 -16.8995 0 -0 16.3636 PRESSURE: 2204200 -11694.5 110.741 54.623 110.741 -12290.1 -202.289 38.6923 -199.293 -12934.7 GPRESSURE: 2204200 581.158 86.1963 147.302 38.0598 297.053 -148.099 143.42 -308.646 -1108.12 PRESSAVG: 2204200 703.476 -9.22733 174.928 -9.22733 306.167 -105.268 156.746 -102.716 -954.691 GPRESSAVG: 2204200 705.142 -0.279008 167.957 -12.0989 296.534 -94.7125 159.321 -121.912 -970.198 ENERGY: 2204200 6357.7834 12285.7636 4965.8531 252.8629 -113110.8275 1208.1188 1.2157 0.0000 35218.5407 -52820.6892 308.5629 -88039.2299 -52637.0079 309.4895 -12306.4539 -76.6359 456912.2259 18.3176 10.4925 LDB: ============= START OF LOAD BALANCING ============== 51330.4 LDB: ============== END OF LOAD BALANCING =============== 51330.4 SMD 2204300 -24.649 -3.12832 -16.8081 0 -0 9.94298 PRESSURE: 2204300 -11563.5 118.094 -321.271 118.094 -11869.9 12.8161 -337.257 24.4813 -13039.5 GPRESSURE: 2204300 529.952 32.3729 -115.722 -180.607 307.565 175.99 -148.734 169.08 -1447.27 PRESSAVG: 2204300 666.08 -94.8958 69.2992 -94.8958 323.708 -59.7581 51.803 -51.6525 -984.812 GPRESSAVG: 2204300 662.142 -105.435 65.3802 -89.9708 332.294 -74.5417 46.343 -42.3236 -990.747 ENERGY: 2204300 6403.5763 12381.1749 5022.0931 243.5837 -113081.6935 1147.7887 1.0387 0.0000 35136.5296 -52745.9084 307.8444 -87882.4380 -52555.1665 309.6117 -12157.6186 -203.2506 456915.3201 1.6586 1.2299 LDB: ============= START OF LOAD BALANCING ============== 51332.7 LDB: TIME 51332.7 LOAD: AVG 1.53896 MAX 1.59598 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25914 LDB: TIME 51332.7 LOAD: AVG 1.53896 MAX 1.59598 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25914 LDB: ============== END OF LOAD BALANCING =============== 51332.7 SMD 2204400 -24.1853 -2.82948 -16.5265 0 0 -9.69417 PRESSURE: 2204400 -11412.2 401.757 87.3978 401.757 -10797.6 -286.668 71.4848 -266.786 -12978.3 GPRESSURE: 2204400 727.174 277.298 118.944 158.772 823.128 -45.3604 114.827 117.606 -1036.76 PRESSAVG: 2204400 627.956 -6.77037 35.9298 -6.77037 475.28 28.7365 15.9636 42.8871 -1107.11 GPRESSAVG: 2204400 631.527 10.8114 38.4427 -16.0246 466.562 37.6722 22.66 50.2753 -1097.68 ENERGY: 2204400 6403.6380 12219.7117 5010.7062 259.5406 -113471.0485 1365.2026 1.6540 0.0000 35439.7709 -52770.8245 310.5012 -88210.5954 -52584.6928 310.4170 -11729.3625 171.1798 456098.7656 -1.2926 0.1372 SMD 2204500 -24.4155 -3.01524 -16.7044 0 -0 2.59604 PRESSURE: 2204500 -11836.4 88.2764 257.741 88.2764 -11875.7 -185.815 242.751 -171.902 -13048.2 GPRESSURE: 2204500 377.55 -221.258 9.51808 -5.63629 -92.9844 -198.548 46.9747 -22.0624 -1298.32 PRESSAVG: 2204500 675.276 16.4351 150.376 16.4351 462.42 -43.8746 132.665 -27.6557 -1095.13 GPRESSAVG: 2204500 681.961 -1.77744 150.704 19.9476 471.505 -35.6952 128.639 -31.2394 -1097.34 ENERGY: 2204500 6358.4147 12324.2693 5068.9180 255.0995 -113190.0684 1078.7828 1.3047 0.0000 35351.0120 -52752.2673 309.7236 -88103.2794 -52563.1271 310.5674 -12253.4147 -337.9198 456986.2903 14.1888 18.7071 SMD 2204600 -24.19 -3.39536 -16.8547 0 -0 12.9746 PRESSURE: 2204600 -11739.2 -97.287 396.431 -97.287 -11866.7 -164.877 375.593 -157.05 -13003.5 GPRESSURE: 2204600 552.771 -17.7748 -23.3832 -117.939 477.528 0.666914 220.473 10.8022 -1390.92 PRESSAVG: 2204600 616.086 -66.4299 214.905 -66.4299 488.853 -114.087 195.581 -103.504 -1104.94 GPRESSAVG: 2204600 610.766 -53.083 209.772 -69.4871 499.049 -123.06 193.006 -99.147 -1096.75 ENERGY: 2204600 6454.5398 12191.0982 5047.1537 251.4027 -113578.3255 1280.5452 1.2349 0.0000 35582.3797 -52769.9713 311.7507 -88352.3510 -52585.5911 310.6938 -12203.1220 -120.2089 455863.7701 -0.0020 4.3558 SMD 2204700 -24.221 -3.30764 -16.6331 0 0 -2.49587 PRESSURE: 2204700 -10844.7 515.609 204.416 515.609 -11741.5 -92.5863 187.314 -85.3122 -12809.6 GPRESSURE: 2204700 1411.98 285.589 122.113 321.886 511.585 -43.0212 223.253 77.9902 -763.264 PRESSAVG: 2204700 608.024 9.04864 275.65 9.04864 570.952 -9.75992 258.755 -2.92647 -1173.7 GPRESSAVG: 2204700 606.853 2.35369 290.192 23.996 576.73 -22.1874 254.329 -8.85773 -1168.21 ENERGY: 2204700 6391.9621 12327.0546 5045.8199 268.6422 -113315.5955 1343.2581 1.7389 0.0000 35200.9604 -52736.1592 308.4089 -87937.1197 -52543.4243 310.2977 -11798.5835 386.7673 455108.1701 1.7600 5.1246 SMD 2204800 -24.1533 -3.53489 -16.6943 0 -0 1.68959 PRESSURE: 2204800 -11578.6 59.8472 407.9 59.8472 -12468.4 -326.832 394.887 -307.158 -13412.1 GPRESSURE: 2204800 651.517 -8.08483 307.388 31.0431 -40.1729 -246.529 293.821 -116.257 -1051.43 PRESSAVG: 2204800 724.001 -31.6211 200.38 -31.6211 308.501 -202.762 187.115 -192.02 -1089.73 GPRESSAVG: 2204800 721.497 -27.7727 195.638 -51.147 294.36 -203.262 183.512 -183.654 -1082.99 ENERGY: 2204800 6480.3823 12317.8992 4976.5081 242.7382 -113278.5352 1130.2421 2.4211 0.0000 35407.3245 -52721.0198 310.2170 -88128.3443 -52535.8776 310.6210 -12486.3721 -146.6965 455736.7894 -19.0758 -22.3784 SMD 2204900 -24.1319 -3.63655 -16.6809 0 -0 0.688556 PRESSURE: 2204900 -11644.2 -348.051 357.353 -348.051 -11667.5 -196.538 342.123 -189.672 -13491.4 GPRESSURE: 2204900 886.035 -143.035 138.696 -111.06 704.439 -117.42 124.939 -192.791 -1134.09 PRESSAVG: 2204900 668.425 -1.85921 233.686 -1.85921 470.984 -121.309 219.293 -106.944 -1093.06 GPRESSAVG: 2204900 676.732 -7.13228 220.781 10.744 466.803 -108.552 220.767 -100.877 -1098.67 ENERGY: 2204900 6396.6931 12225.0673 5040.1851 236.8854 -113280.3569 1249.2324 1.4380 0.0000 35402.2680 -52728.5876 310.1727 -88130.8556 -52540.2295 310.0722 -12267.7004 152.1293 456113.4201 15.4499 14.9557 SMD 2205000 -23.8934 -2.99192 -16.6979 0 -0 1.79949 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2205000 -11772.8 127.481 222.117 127.481 -12344.6 -230.636 210.929 -234.706 -12903.7 GPRESSURE: 2205000 779.031 235.071 212.23 204.808 20.9683 64.7218 178.947 -239.38 -946.223 PRESSAVG: 2205000 744.348 -14.2198 129.89 -14.2198 397.724 10.7225 120.675 11.4389 -1135.18 GPRESSAVG: 2205000 734.847 -13.6093 136.872 -20.6462 401.428 10.5976 125.553 2.31868 -1142.59 TIMING: 2205000 CPU: 51304.5, 0.0231617/step Wall: 51304.5, 0.0231617/step, 24.4163 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2205000 6379.4368 12416.1552 4979.7803 243.3471 -113435.9733 1329.7106 1.5389 0.0000 35291.1399 -52794.8646 309.1990 -88086.0045 -52600.1260 310.3519 -12340.4020 -48.7413 456441.2872 2.2976 -2.1057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2205000 WRITING COORDINATES TO DCD FILE AT STEP 2205000 WRITING COORDINATES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART VELOCITIES SMD 2205100 -23.9357 -2.58308 -16.4416 0 0 -16.0762 PRESSURE: 2205100 -11312.5 281.52 74.5608 281.52 -11946.2 -611.504 63.115 -608.021 -13246.9 GPRESSURE: 2205100 765.121 235.353 212.493 259.925 203.235 -329.258 40.032 -263.559 -1162.62 PRESSAVG: 2205100 684.128 -58.3424 113.218 -58.3424 396.846 -54.3434 100.467 -56.8038 -1071.49 GPRESSAVG: 2205100 681.908 -61.3524 120.725 -63.4125 400.127 -55.0382 94.9949 -71.2334 -1075.96 ENERGY: 2205100 6309.0748 12292.2441 5029.2014 255.6309 -113146.3099 1046.4201 1.3319 0.0000 35440.7943 -52771.6125 310.5102 -88212.4068 -52582.1449 310.8734 -12168.5122 -64.7535 456198.4714 3.1598 2.0239 SMD 2205200 -23.7872 -2.5607 -16.5225 0 0 -10.5226 PRESSURE: 2205200 -11266 171.959 403.398 171.959 -11425.3 -330.88 394.177 -322.051 -12997.3 GPRESSURE: 2205200 933.593 -110.87 269.394 -61.0473 613.849 -103.251 287.273 -26.7971 -740.24 PRESSAVG: 2205200 751.349 1.33749 34.1793 1.33749 422.764 -179.28 22.5572 -174.027 -1154.72 GPRESSAVG: 2205200 754.015 -6.74239 34.5069 12.9403 415.564 -182.548 30.7668 -169.989 -1147.17 ENERGY: 2205200 6352.7550 12335.0280 4953.0552 244.8403 -113650.4605 1415.9318 1.9572 0.0000 35572.4059 -52774.4870 311.6633 -88346.8929 -52577.0931 309.9691 -11896.2109 269.0677 455382.5287 6.4649 7.4685 SMD 2205300 -23.3934 -2.71562 -16.2129 0 0 -32.1068 PRESSURE: 2205300 -10837.1 490.741 145.235 490.741 -11369.4 -104.187 128.049 -93.0732 -12400 GPRESSURE: 2205300 1000.43 406.63 252.921 321.292 898.8 -70.7411 90.2567 -176.112 -412.872 PRESSAVG: 2205300 695.479 15.957 102.234 15.957 442.347 -148.838 87.9893 -137.854 -1145.58 GPRESSAVG: 2205300 692.462 29.9556 98.5618 7.43884 451.657 -157.263 82.7009 -135.584 -1148.95 ENERGY: 2205300 6335.7709 12343.3391 5004.0756 237.7416 -113391.0530 1415.0389 2.3587 0.0000 35261.5086 -52791.2197 308.9394 -88052.7283 -52605.8511 309.7570 -11535.4853 495.4540 455175.6246 -2.5839 -1.6113 SMD 2205400 -23.4758 -2.74294 -16.6505 0 0 -1.77392 PRESSURE: 2205400 -11655.1 316.683 62.2129 316.683 -11766.2 204.42 52.6178 207.744 -13205 GPRESSURE: 2205400 428.468 172.914 55.4147 136.753 400.072 208.046 -24.3613 -26.9543 -1293.49 PRESSAVG: 2205400 714.903 34.8487 74.3675 34.8487 414.374 -114.655 62.3957 -107.581 -1080.67 GPRESSAVG: 2205400 726.874 32.9788 70.1788 43.5859 414.476 -113.281 64.1055 -109.412 -1079.02 ENERGY: 2205400 6414.4992 12352.0329 5027.3490 234.0518 -113014.9449 984.3549 0.6078 0.0000 35153.9541 -52848.0952 307.9971 -88002.0493 -52662.6432 310.1070 -12208.7841 -154.9827 456469.2198 16.2037 20.7758 SMD 2205500 -23.3557 -2.84844 -16.7951 0 -0 8.20578 PRESSURE: 2205500 -12272.3 242.521 276.887 242.521 -11927.6 223.699 255.342 226.346 -13665.9 GPRESSURE: 2205500 180.27 -90.6992 175.122 105.967 400.713 -32.1539 155.455 -97.6171 -1228.39 PRESSAVG: 2205500 713.762 19.7744 41.0561 19.7744 391.061 -16.5242 23.7198 -12.3747 -1060.08 GPRESSAVG: 2205500 718.508 20.4478 48.4309 15.3067 390.725 -14.3877 22.6903 -13.9143 -1064.73 ENERGY: 2205500 6484.4137 12344.2859 4985.3131 247.7597 -113420.0179 1196.5463 1.0497 0.0000 35310.6307 -52850.0187 309.3698 -88160.6494 -52666.8577 309.8166 -12621.9344 -215.8036 455597.4684 14.9135 14.8349 SMD 2205600 -23.2445 -2.86853 -16.4592 0 0 -15.2 PRESSURE: 2205600 -11656.4 604.963 207.533 604.963 -12388.2 -184.1 204.39 -175.492 -14370.6 GPRESSURE: 2205600 660.146 378.281 48.3451 269.532 66.4452 125.505 204.784 3.15987 -1849.95 PRESSAVG: 2205600 749.463 99.835 104.092 99.835 372.363 14.589 93.2702 16.9357 -1123.07 GPRESSAVG: 2205600 735.306 96.6409 104.927 104.35 370.683 27.2747 94.7756 21.4283 -1119.63 ENERGY: 2205600 6377.1533 12292.5523 4988.4421 247.6502 -113033.1686 839.7669 0.5155 0.0000 35405.9952 -52881.0931 310.2053 -88287.0883 -52686.8104 309.7920 -12805.0672 -374.4536 455536.3302 -0.4152 -4.5465 SMD 2205700 -23.3717 -2.5863 -16.6202 0 0 -4.08412 PRESSURE: 2205700 -11939.3 196.146 255.437 196.146 -12118 -128.126 260.643 -130.786 -13340.9 GPRESSURE: 2205700 538.514 224.879 157.183 68.6899 13.7305 69.3782 70.8865 -224.405 -1365.1 PRESSAVG: 2205700 709.854 164.544 78.1937 164.544 443.512 -85.5341 78.8714 -82.8463 -1153.87 GPRESSAVG: 2205700 704.965 163.317 75.5515 158.936 446.628 -90.51 77.5107 -76.7204 -1156.96 ENERGY: 2205700 6412.1760 12331.3285 4985.2858 244.6249 -113188.7995 927.5862 0.3839 0.0000 35412.9531 -52874.4611 310.2663 -88287.4141 -52683.7901 310.2516 -12466.0854 -270.9518 455876.6263 -0.1671 -1.7880 SMD 2205800 -23.8316 -2.53476 -16.8837 0 -0 14.15 PRESSURE: 2205800 -11951.7 81.9442 233.824 81.9442 -11310 -27.4028 235.781 -25.5649 -12692.6 GPRESSURE: 2205800 394.214 38.7804 114.759 116.808 882.964 78.4479 255.205 103.683 -633.743 PRESSAVG: 2205800 597.342 35.2084 62.7834 35.2084 435.079 -53.1222 68.5869 -53.0347 -1079.75 GPRESSAVG: 2205800 602.82 40.6752 67.5853 35.3522 438.42 -64.0957 69.2137 -57.8308 -1083.62 ENERGY: 2205800 6460.4677 12230.0323 5052.3932 220.7533 -113356.5748 1137.4657 0.5158 0.0000 35365.2990 -52889.6479 309.8488 -88254.9468 -52705.7937 310.4839 -11984.7756 214.4785 454724.9081 -15.7774 -14.1266 SMD 2205900 -23.7707 -2.71759 -16.8329 0 -0 10.5556 PRESSURE: 2205900 -11629.1 316.42 146.499 316.42 -11852.3 -318.297 134.661 -318.935 -13076.3 GPRESSURE: 2205900 529.33 440.243 272.437 369.243 670.419 -211.027 101.25 -215.913 -933.046 PRESSAVG: 2205900 590.578 63.7638 57.5021 63.7638 458.126 -77.905 51.9774 -78.5777 -991.745 GPRESSAVG: 2205900 587.948 61.427 57.9599 72.5588 450.928 -75.0244 54.5728 -68.7075 -988.079 ENERGY: 2205900 6432.2959 12243.8727 5042.8620 261.1761 -113514.7647 1277.5085 1.3915 0.0000 35273.1024 -52982.5558 309.0410 -88255.6582 -52794.9968 310.5239 -12185.9245 88.9009 454799.5899 18.9865 16.9321 SMD 2206000 -23.6811 -3.17472 -16.7782 0 -0 6.6857 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2206000 -11174.9 16.2619 94.2683 16.2619 -11923.7 -106.448 88.9957 -105.87 -13239.7 GPRESSURE: 2206000 741.484 59.5618 117.228 4.65549 432.828 167.908 254.212 -10.1749 -1064.76 PRESSAVG: 2206000 685.801 163.309 50.2852 163.309 454.631 -113.155 42.19 -111.885 -1152.74 GPRESSAVG: 2206000 687.607 159.368 42.3906 161.3 457.644 -108.475 41.0706 -124.685 -1149.25 TIMING: 2206000 CPU: 51327.7, 0.02325/step Wall: 51327.7, 0.02325/step, 24.5029 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2206000 6422.4297 12307.4639 5040.4378 245.2753 -113363.2261 1314.3942 0.8334 0.0000 35129.0148 -52903.3770 307.7786 -88032.3919 -52715.4747 309.4483 -12112.7257 36.5185 455829.6211 -4.1037 -1.3317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2206000 WRITING COORDINATES TO DCD FILE AT STEP 2206000 WRITING COORDINATES TO RESTART FILE AT STEP 2206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2206000 FINISHED WRITING RESTART VELOCITIES SMD 2206100 -23.6527 -3.5067 -16.8487 0 -0 11.5161 PRESSURE: 2206100 -11423.6 11.754 115.056 11.754 -11976.1 -85.3362 102.463 -79.5278 -13308.6 GPRESSURE: 2206100 726.015 139.104 327.116 98.8959 477.884 54.0138 174.675 -38.9858 -1338.68 PRESSAVG: 2206100 668.62 54.4142 93.6806 54.4142 555.64 8.39214 82.287 12.5272 -1164.62 GPRESSAVG: 2206100 666.602 51.78 97.7822 45.353 561.84 9.34967 75.6608 9.63932 -1163.79 ENERGY: 2206100 6437.8513 12388.8396 5024.0356 263.7386 -113394.5297 1228.0177 1.4555 0.0000 35180.2295 -52870.3618 308.2273 -88050.5913 -52684.4409 309.3090 -12236.0872 -44.9277 455647.0216 19.8786 21.5505 SMD 2206200 -23.9437 -3.60726 -17.0458 0 -0 25.1377 PRESSURE: 2206200 -11854.3 127.277 -217.191 127.277 -11627.6 -114.948 -228.752 -102.812 -13201 GPRESSURE: 2206200 678.095 84.2364 -114.006 -104.37 781.713 0.667109 -173.054 11.8615 -991.201 PRESSAVG: 2206200 716.454 36.9602 64.299 36.9602 516.908 88.8447 54.2631 98.0686 -1211.3 GPRESSAVG: 2206200 726.503 41.7468 64.1447 47.7254 515.783 85.7004 57.3965 103.402 -1215 ENERGY: 2206200 6397.0174 12333.1553 5022.7114 258.4588 -113368.2935 1125.2402 1.0884 0.0000 35358.5615 -52872.0605 309.7897 -88230.6220 -52681.1997 310.3381 -12227.6383 156.2025 455973.9465 7.3527 9.0960 SMD 2206300 -24.1929 -3.99309 -17.247 0 -0 39.047 PRESSURE: 2206300 -11374.9 264.025 359.748 264.025 -11394.7 -202.808 348.454 -200.507 -13161.3 GPRESSURE: 2206300 989.683 179.846 293.443 51.7968 718.739 -77.3142 491.565 7.07995 -1112.2 PRESSAVG: 2206300 606.32 58.1648 1.85557 58.1648 548.484 -31.9526 -8.3082 -23.6206 -1131.73 GPRESSAVG: 2206300 601.28 62.4128 9.54781 45.8069 537.358 -28.2237 -8.45559 -30.8775 -1127.3 ENERGY: 2206300 6517.1925 12233.9137 5059.1772 251.5379 -113440.9543 1363.5623 1.7989 0.0000 35193.9415 -52819.8302 308.3474 -88013.7717 -52639.7936 309.4593 -11976.9489 198.7421 455159.4513 7.6911 3.7780 SMD 2206400 -24.116 -4.2331 -17.2201 0 -0 37.1078 PRESSURE: 2206400 -11928.5 175 -94.5221 175 -11578.2 -136.135 -96.2084 -137.428 -13602.7 GPRESSURE: 2206400 495.483 -9.81279 -17.0222 -113.598 509.556 119.253 -111.382 -88.0947 -1497.17 PRESSAVG: 2206400 643.655 -2.32433 -60.8572 -2.32433 471.87 73.8845 -68.2468 74.6945 -1126.37 GPRESSAVG: 2206400 642.678 -15.2242 -67.2707 5.34397 472.749 66.8922 -67.0191 82.8323 -1124.66 ENERGY: 2206400 6479.5275 12239.0451 5002.3368 232.4175 -113075.6843 1129.8617 1.4262 0.0000 35219.4366 -52771.6329 308.5708 -87991.0695 -52596.7083 309.6472 -12369.7843 -164.0448 455897.1249 -3.6149 -3.0764 SMD 2206500 -23.814 -4.28124 -17.0504 0 -0 25.2481 PRESSURE: 2206500 -11634.3 32.754 -176.27 32.754 -11807.9 -65.1471 -180.954 -61.5281 -13643.2 GPRESSURE: 2206500 590.519 -133.926 42.3809 -20.7415 414.189 -78.8737 -68.787 32.7715 -1513.26 PRESSAVG: 2206500 680.837 -11.139 -10.8405 -11.139 346.538 -41.5344 -16.4583 -40.4471 -1080.46 GPRESSAVG: 2206500 685.6 -1.57506 -2.46196 -17.7637 342.431 -39.3881 -22.8083 -44.1548 -1080.04 ENERGY: 2206500 6432.8486 12353.8915 5071.5364 260.1580 -113139.5960 1068.4057 1.3135 0.0000 35233.8450 -52717.5973 308.6970 -87951.4423 -52525.7835 309.0991 -12361.7701 -169.5161 455379.5952 -17.6959 -17.3366 SMD 2206600 -23.6227 -4.04592 -16.9242 0 -0 16.4096 PRESSURE: 2206600 -11118.2 -251.945 31.0097 -251.945 -11477.4 67.8035 26.29 77.8112 -12797.6 GPRESSURE: 2206600 994.477 -146.72 6.72916 -200.222 807.958 228.548 159.864 185.82 -758.523 PRESSAVG: 2206600 759.845 26.0497 32.1169 26.0497 381.142 103.043 27.7189 110.901 -1063.08 GPRESSAVG: 2206600 754.454 35.2783 19.502 30.8298 381.623 101.594 28.8531 104.068 -1070.77 ENERGY: 2206600 6353.9822 12181.4262 5052.2329 257.7691 -113221.2979 1293.8999 1.4423 0.0000 35310.3615 -52770.1838 309.3674 -88080.5452 -52575.5447 309.1693 -11797.7320 347.9704 454207.6822 25.9695 21.7673 SMD 2206700 -23.4344 -3.5156 -17.197 0 -0 35.2924 PRESSURE: 2206700 -11462.8 -155.304 -154.674 -155.304 -11696.6 -74.8167 -147.411 -55.0711 -13162.7 GPRESSURE: 2206700 677.665 -94.0853 -65.7033 -59.9855 480.99 67.6374 -16.2495 47.0189 -839.165 PRESSAVG: 2206700 601.722 -21.3717 -27.0481 -21.3717 500.624 45.5139 -25.5409 62.1159 -1157.09 GPRESSAVG: 2206700 603.142 -24.3929 -24.9762 -27.1476 508.752 44.6159 -19.8586 63.5857 -1157.08 ENERGY: 2206700 6411.1393 12283.4433 5020.3277 230.4963 -113123.3193 1116.2327 1.6978 0.0000 35283.5793 -52776.4029 309.1328 -88059.9822 -52582.5687 309.0813 -12107.3756 106.4966 455618.7687 -18.2468 -15.0624 SMD 2206800 -23.8445 -3.22142 -17.1061 0 -0 28.9074 PRESSURE: 2206800 -11532.2 -379.541 -454.508 -379.541 -12001.2 97.3199 -458.628 119.612 -12804.9 GPRESSURE: 2206800 576.666 -114.93 -135.759 -86.0671 309.124 7.28766 -94.9603 23.7592 -1005.88 PRESSAVG: 2206800 632.353 -121.748 -38.1784 -121.748 356.436 52.9112 -37.6248 75.1404 -1023.93 GPRESSAVG: 2206800 623.676 -115.293 -35.5873 -114.18 362.323 59.5862 -37.2333 77.7008 -1012.77 ENERGY: 2206800 6404.0894 12296.2229 4996.5526 253.4292 -113598.7019 1450.7013 1.9500 0.0000 35441.1392 -52754.6172 310.5132 -88195.7564 -52565.2026 309.9735 -12112.7454 -40.0292 455861.5840 -11.7142 -8.9250 SMD 2206900 -24.0383 -2.78224 -16.7511 0 -0 4.17914 PRESSURE: 2206900 -11484.8 -220.621 -233.237 -220.621 -11895 364.237 -237.878 374.241 -12924.5 GPRESSURE: 2206900 620.884 -124.144 -121.437 -74.5239 413.453 118.736 0.45926 225.946 -977.671 PRESSAVG: 2206900 589.947 -168.955 -60.6314 -168.955 505.986 68.3518 -65.9485 85.4553 -1036.86 GPRESSAVG: 2206900 600.254 -175.374 -63.5722 -152.717 496.862 56.5122 -76.644 82.577 -1048.18 ENERGY: 2206900 6441.1555 12250.9884 5087.6181 276.6839 -113475.9453 1421.4277 0.9106 0.0000 35213.4438 -52783.7173 308.5183 -87997.1611 -52594.4916 310.2470 -12101.4545 18.8888 456365.1032 19.6900 16.3122 SMD 2207000 -23.7295 -2.26321 -16.5386 0 0 -10.6602 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2207000 -11034.1 58.2283 -267.259 58.2283 -12192.1 101.137 -270.695 111.99 -12948.6 GPRESSURE: 2207000 912.213 -1.63391 -133.306 -81.3985 300.548 198.908 -49.1529 192.818 -861.274 PRESSAVG: 2207000 632.699 -117.749 -128.338 -117.749 500.299 -20.6382 -131.303 -8.83974 -1132.35 GPRESSAVG: 2207000 626.174 -122.006 -131.528 -141.664 504.51 -9.17144 -131.656 -0.493502 -1121.28 TIMING: 2207000 CPU: 51350.9, 0.0231695/step Wall: 51350.9, 0.0231695/step, 24.4116 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2207000 6408.7395 12288.1340 5021.4292 254.9168 -113417.1387 1309.4106 0.8958 0.0000 35298.3629 -52835.2500 309.2623 -88133.6128 -52647.3700 309.7653 -12058.2530 117.1625 456221.7449 0.2145 3.1349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2207000 WRITING COORDINATES TO DCD FILE AT STEP 2207000 WRITING COORDINATES TO RESTART FILE AT STEP 2207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2207000 FINISHED WRITING RESTART VELOCITIES SMD 2207100 -23.5234 -1.83918 -15.9311 0 0 -52.9385 PRESSURE: 2207100 -11497.9 -28.3754 -42.3651 -28.3754 -11785.8 13.7237 -47.0306 17.9999 -13094.5 GPRESSURE: 2207100 684.48 -277.15 272.485 -91.7799 541.927 139.001 121.276 123.014 -1129.14 PRESSAVG: 2207100 638.497 -59.7738 -45.8861 -59.7738 492.75 65.1006 -50.4856 72.9962 -1141.55 GPRESSAVG: 2207100 636.324 -63.0092 -43.5061 -51.6979 488.997 61.5551 -38.3476 67.3765 -1142.92 ENERGY: 2207100 6454.1844 12266.6559 5032.2820 241.4671 -113260.1990 990.4277 0.7121 0.0000 35355.6865 -52918.7832 309.7645 -88274.4697 -52733.0528 309.7577 -12126.0454 32.4216 456602.3057 -3.4337 -5.8649 SMD 2207200 -23.3029 -2.21703 -16.037 0 0 -45.6471 PRESSURE: 2207200 -11676.9 -183.799 -322.488 -183.799 -11586.6 197.329 -345.143 212.74 -13761 GPRESSURE: 2207200 549.694 -243.775 -2.50302 -104.117 530.489 115.756 -70.9297 133.52 -1590.68 PRESSAVG: 2207200 613.431 -76.3282 -59.6593 -76.3282 538.895 90.602 -74.3396 101.705 -1203.45 GPRESSAVG: 2207200 617.529 -56.9474 -56.4506 -83.4106 538.27 91.3183 -70.3821 103.989 -1205.56 ENERGY: 2207200 6368.1348 12265.9173 4978.4379 237.8100 -113262.3485 1149.4742 2.1712 0.0000 35260.3479 -53000.0552 308.9292 -88260.4031 -52810.9515 309.5765 -12341.4611 -170.1644 455316.5037 -17.0405 -16.5855 SMD 2207300 -23.5192 -2.56944 -16.2383 0 0 -31.7279 PRESSURE: 2207300 -11213.4 -142.057 -306.136 -142.057 -10920.2 2.0462 -334.114 11.4914 -13297.6 GPRESSURE: 2207300 943.041 -12.2815 -97.066 1.86512 1042.96 -59.9121 -111.743 -96.1675 -1196.63 PRESSAVG: 2207300 636.993 -158.843 44.5756 -158.843 553.609 -41.3494 21.4318 -31.9624 -1150.32 GPRESSAVG: 2207300 644.728 -162.298 36.4099 -153.017 554.84 -43.4666 12.2349 -33.4529 -1156.18 ENERGY: 2207300 6481.5495 12169.2341 5006.9522 248.7709 -113401.8433 1383.7777 1.9117 0.0000 35146.6161 -52963.0312 307.9328 -88109.6473 -52775.7856 309.2583 -11810.3774 263.1232 455955.4983 13.4262 14.4620 SMD 2207400 -23.7149 -2.78899 -16.8966 0 -0 13.939 PRESSURE: 2207400 -11980 -342.135 -70.8136 -342.135 -11969.8 -37.7775 -95.4471 -33.0328 -13876.8 GPRESSURE: 2207400 245.68 -184.491 77.1886 -260.197 2.70979 -109.37 -119.982 -266.916 -1636.28 PRESSAVG: 2207400 675.173 -44.914 -69.3175 -44.914 534.22 30.9769 -95.227 37.0676 -1165.81 GPRESSAVG: 2207400 676.297 -47.5179 -63.0593 -47.5185 531.57 28.2181 -91.7447 42.3787 -1160.96 ENERGY: 2207400 6419.4164 12264.9129 4963.1533 258.4530 -113313.4788 976.1167 1.9123 0.0000 35404.8808 -53024.6333 310.1955 -88429.5141 -52830.3587 308.8443 -12608.8991 -462.6313 456280.4495 14.5267 15.6344 SMD 2207500 -24.2187 -2.97973 -17.4356 0 -0 51.32 PRESSURE: 2207500 -11783.3 55.9275 409.728 55.9275 -11880.9 -135.698 375.259 -139.922 -13756.1 GPRESSURE: 2207500 646.325 -14.1711 163.322 98.2468 309.601 -253.855 244.198 -40.2529 -1732.8 PRESSAVG: 2207500 759.548 -9.08334 12.4276 -9.08334 422.84 -74.8057 -15.3409 -77.085 -1131.33 GPRESSAVG: 2207500 751.793 -10.5216 5.86248 -11.9329 430.916 -70.7082 -16.2428 -82.5059 -1134.6 ENERGY: 2207500 6409.7519 12313.5925 4974.5508 255.1905 -113152.7111 949.4968 2.7612 0.0000 35293.4651 -52953.9022 309.2194 -88247.3673 -52762.1164 309.8813 -12473.4042 -258.9581 455614.5645 17.0196 16.0374 SMD 2207600 -24.2743 -3.51147 -17.6648 0 -0 67.1706 PRESSURE: 2207600 -11714.2 2.6048 -333.945 2.6048 -11788.3 222.31 -365.415 212.779 -13048.9 GPRESSURE: 2207600 846.092 -29.0974 -71.9127 102.904 518.059 284.463 -181.868 170.849 -1070.28 PRESSAVG: 2207600 755.844 -21.1554 64.5253 -21.1554 398.912 -88.4116 33.0296 -94.5593 -1181.52 GPRESSAVG: 2207600 763.196 -22.5686 80.7008 -25.4844 389.056 -102.216 26.3025 -73.1074 -1171.38 ENERGY: 2207600 6459.4635 12169.1770 5040.8436 258.2436 -113117.6920 910.0689 2.5753 0.0000 35364.5512 -52912.7690 309.8422 -88277.3202 -52724.8865 309.1991 -12183.8241 97.9575 456398.6103 -8.9227 -6.3750 SMD 2207700 -24.3127 -3.59489 -17.7544 0 -0 73.3253 PRESSURE: 2207700 -11082.1 -330.932 120.476 -330.932 -11883.3 -236.708 86.2755 -243.128 -13143.1 GPRESSURE: 2207700 1107.6 -102.433 85.1121 -65.9636 769.236 4.3754 3.46995 -106.566 -1055.17 PRESSAVG: 2207700 644.682 -62.1425 -9.8873 -62.1425 348.756 -9.08852 -42.7156 -20.0038 -1074.3 GPRESSAVG: 2207700 642.748 -64.3547 -8.05752 -47.3359 346.619 6.97138 -28.0135 -43.6641 -1075.93 ENERGY: 2207700 6482.9449 12343.6200 5002.8615 240.3621 -113572.4361 1364.8219 3.3125 0.0000 35271.7288 -52862.7843 309.0290 -88134.5131 -52675.7308 309.3395 -12036.1510 273.8892 455099.6828 -26.9526 -28.8561 SMD 2207800 -23.9021 -3.99895 -17.2735 0 -0 39.8442 PRESSURE: 2207800 -11614.1 -171.259 -268.249 -171.259 -11845.5 206.56 -295.088 196.994 -13264.6 GPRESSURE: 2207800 978.978 -279.463 -164.008 -93.3217 666.919 -0.0154065 -211.103 176.067 -1081.41 PRESSAVG: 2207800 734.21 -100.595 43.7774 -100.595 394.113 -21.6959 11.9293 -29.3602 -1119.74 GPRESSAVG: 2207800 729.506 -98.718 35.42 -115.403 399.107 -26.6345 3.52879 -26.0637 -1124.83 ENERGY: 2207800 6442.8168 12152.9942 5076.0315 248.9482 -113313.7736 1258.9576 2.1070 0.0000 35355.3060 -52776.6124 309.7612 -88131.9184 -52590.9212 310.0633 -12241.3887 188.1617 455312.1831 2.8611 1.2602 SMD 2207900 -23.8083 -4.04106 -16.7776 0 -0 5.3202 PRESSURE: 2207900 -12025.8 77.9797 157.37 77.9797 -11782.1 230.441 140.623 217.716 -13371.6 GPRESSURE: 2207900 633.756 2.28912 130.184 71.6766 266.553 172.53 189.468 147.553 -1392.52 PRESSAVG: 2207900 658.874 4.79501 31.8609 4.79501 514.862 127.793 9.05757 116.037 -1029.6 GPRESSAVG: 2207900 657.162 -5.01208 34.56 14.9486 509.256 126.366 16.289 108.182 -1039.61 ENERGY: 2207900 6547.1244 12201.7699 4956.2317 265.1707 -112994.9910 975.5393 0.9841 0.0000 35338.0443 -52710.1267 309.6100 -88048.1710 -52524.3655 309.7367 -12393.1654 -164.0696 455789.5978 48.0454 42.2694 SMD 2208000 -23.3806 -3.70044 -16.5339 0 0 -11.682 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2208000 -11671.9 -11.7898 333.098 -11.7898 -11738.4 284.771 322.555 276.13 -12872.8 GPRESSURE: 2208000 506.089 24.0128 196.159 -79.9045 396.117 293.271 421.46 312.63 -800.065 PRESSAVG: 2208000 754.387 -12.2755 10.0189 -12.2755 355.151 149.494 -0.75767 138.082 -1133.73 GPRESSAVG: 2208000 758.426 -5.68445 8.7682 -12.3274 365.757 144.813 -10.9484 155.11 -1133.94 TIMING: 2208000 CPU: 51374.1, 0.0231692/step Wall: 51374.1, 0.0231692/step, 24.4049 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2208000 6521.0026 12256.2135 5021.1746 262.1140 -113377.8329 1296.2956 1.5429 0.0000 35354.9778 -52664.5120 309.7583 -88019.4898 -52485.5391 309.9083 -12094.3648 34.0469 456449.2998 -8.0633 -3.2524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2208000 WRITING COORDINATES TO DCD FILE AT STEP 2208000 WRITING COORDINATES TO RESTART FILE AT STEP 2208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2208000 FINISHED WRITING RESTART VELOCITIES SMD 2208100 -23.0524 -3.71103 -15.7984 0 0 -62.8503 PRESSURE: 2208100 -11955.2 226.995 204.282 226.995 -11804.4 56.2028 194.252 54.363 -13088.3 GPRESSURE: 2208100 508.849 202.976 70.5213 172.011 230.796 -65.0441 -68.8762 7.17053 -1138.45 PRESSAVG: 2208100 482.252 81.327 75.617 81.327 449.092 6.19347 68.0446 1.74587 -906.473 GPRESSAVG: 2208100 491.001 80.8047 69.0112 87.4407 441.357 18.8948 67.2073 -8.77381 -898.118 ENERGY: 2208100 6495.1337 12064.7486 5012.1356 262.6355 -112997.8934 1095.8607 1.0285 0.0000 35409.8833 -52656.4675 310.2394 -88066.3508 -52467.5788 310.6552 -12282.6602 -132.9348 457528.9094 8.2905 11.4134 SMD 2208200 -22.9766 -3.21538 -16.3294 0 0 -26.0256 PRESSURE: 2208200 -11274.6 82.3267 640.506 82.3267 -12150.2 168.457 612.177 171.277 -13166.1 GPRESSURE: 2208200 734.853 38.3255 230.414 -165.529 96.6885 100.079 260.934 217.614 -1168.95 PRESSAVG: 2208200 648.455 27.1789 168.7 27.1789 328.685 24.3141 144.969 24.2366 -1030.2 GPRESSAVG: 2208200 641.36 26.0574 165.966 19.928 329.909 12.7602 142.866 35.6149 -1025.24 ENERGY: 2208200 6508.0306 12317.7865 5000.0239 253.0945 -113349.4135 1366.1605 2.2237 0.0000 35275.7869 -52626.3069 309.0645 -87902.0938 -52444.7052 310.6947 -12196.9906 -112.4682 455727.0260 -17.6872 -17.9894 LDB: ============= START OF LOAD BALANCING ============== 51423.1 LDB: ============== END OF LOAD BALANCING =============== 51423.1 SMD 2208300 -23.4957 -3.07151 -16.7485 0 -0 3.02136 PRESSURE: 2208300 -11352.4 294.07 109.955 294.07 -11694.6 -90.4111 80.7213 -93.9166 -12412.2 GPRESSURE: 2208300 920.008 -85.4733 235.95 -138.583 798.754 150.53 82.3356 9.37092 -371.638 PRESSAVG: 2208300 624.589 25.998 123.411 25.998 424.248 -13.4516 99.2743 -12.7664 -1034.58 GPRESSAVG: 2208300 627.62 28.5025 129.456 30.5976 422.025 1.15334 102.918 -21.758 -1037.99 ENERGY: 2208300 6433.5669 12285.0859 5026.5105 251.1972 -113380.6884 1385.9403 2.3653 0.0000 35380.1684 -52615.8539 309.9790 -87996.0222 -52436.4926 309.3913 -11819.7453 449.0410 455387.9284 4.7515 3.8843 LDB: ============= START OF LOAD BALANCING ============== 51425.5 LDB: TIME 51425.5 LOAD: AVG 1.54736 MAX 1.5913 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26552 LDB: TIME 51425.5 LOAD: AVG 1.54736 MAX 1.5913 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26552 LDB: ============== END OF LOAD BALANCING =============== 51425.5 SMD 2208400 -24.3107 -3.54838 -17.1211 0 -0 28.8408 PRESSURE: 2208400 -11943 423.239 -53.802 423.239 -11391.9 -315.927 -75.9805 -319.896 -13303.3 GPRESSURE: 2208400 697.226 237.665 31.1365 82.8439 620.261 37.4386 -101.408 -258.501 -1080.59 PRESSAVG: 2208400 614.451 64.2438 112.662 64.2438 412.345 -23.2668 88.8114 -27.7706 -1035.59 GPRESSAVG: 2208400 613.873 68.9548 123.116 58.4718 412.96 -27.9846 80.2346 -27.7322 -1041.49 ENERGY: 2208400 6374.4957 12263.8150 5050.0873 241.6951 -113141.1723 1251.1732 1.9159 0.0000 35351.5681 -52606.4218 309.7285 -87957.9899 -52420.3399 310.5607 -12212.7337 78.9645 455830.8747 -2.9316 -4.8863 SMD 2208500 -24.8304 -4.19347 -17.1473 0 -0 30.5949 PRESSURE: 2208500 -12060.3 -183.228 92.6783 -183.228 -11435 27.7974 72.6096 15.7993 -13096.6 GPRESSURE: 2208500 359.439 -64.9565 128.041 -180.363 426.511 30.3339 -134.149 44.9832 -1081.12 PRESSAVG: 2208500 618.839 135.136 32.8003 135.136 458.138 37.3723 13.9576 31.448 -1119.18 GPRESSAVG: 2208500 612.417 131.334 31.0123 149.143 446.232 26.5359 12.6795 33.2031 -1107.42 ENERGY: 2208500 6427.2359 12357.6569 5062.7991 241.7450 -113153.9769 1043.8854 2.5464 0.0000 35486.9426 -52531.1657 310.9145 -88018.1083 -52344.7592 311.0709 -12197.2970 -98.3898 455450.1832 -14.0678 -16.2573 SMD 2208600 -24.4992 -4.18207 -16.5106 0 0 -13.7157 PRESSURE: 2208600 -11695.9 -162.392 251.236 -162.392 -11233.4 -397.471 225.774 -408.116 -13140 GPRESSURE: 2208600 532.096 -119.043 212.444 -157.181 880.744 -262.7 -7.36132 -280.66 -1028.01 PRESSAVG: 2208600 587.053 60.0756 24.8446 60.0756 408.504 21.482 2.09129 10.2885 -1039.3 GPRESSAVG: 2208600 589.448 69.0891 21.1207 41.7075 412.199 23.5305 10.2002 3.21757 -1049.12 ENERGY: 2208600 6507.9442 12344.1943 5026.4238 243.0851 -113448.3725 1325.0767 4.0404 0.0000 35466.8579 -52530.7501 310.7386 -87997.6081 -52342.4445 311.4138 -12023.1187 128.2772 455105.0341 -14.5814 -15.8236 SMD 2208700 -23.637 -3.45725 -16.3123 0 0 -27.5634 PRESSURE: 2208700 -11736.1 81.3012 258.566 81.3012 -12091.6 106.079 236.593 96.9884 -13315.3 GPRESSURE: 2208700 384.737 110.98 221.987 155.598 30.6886 142.878 174.559 -7.70194 -1435.49 PRESSAVG: 2208700 628.143 115.838 131.847 115.838 477.543 52.2205 112.642 41.4787 -1064.66 GPRESSAVG: 2208700 622.083 108.039 132.398 123.733 489.511 54.4177 97.274 52.6781 -1065.34 ENERGY: 2208700 6483.8677 12391.6440 4986.7745 252.1046 -113018.0646 895.2547 2.4304 0.0000 35530.7918 -52475.1970 311.2987 -88005.9888 -52293.5424 311.6535 -12380.9828 -340.0205 456233.3993 13.6752 15.4193 SMD 2208800 -23.111 -2.63944 -16.4357 0 0 -19.0604 PRESSURE: 2208800 -11373.3 401.274 37.7795 401.274 -11412.3 -53.3187 13.7823 -58.5342 -12844.8 GPRESSURE: 2208800 956.05 29.7964 -65.5081 336.031 781.195 -63.3875 50.3982 -108.124 -896.075 PRESSAVG: 2208800 642.223 152.432 154.977 152.432 304.461 5.21109 132.636 -2.90838 -985.026 GPRESSAVG: 2208800 643.275 156.167 147.83 152.241 312.616 12.1002 148.8 -5.8184 -977.032 ENERGY: 2208800 6515.2719 12258.0182 5013.8589 263.9292 -113283.7971 1238.4049 1.6408 0.0000 35478.5673 -52514.1058 310.8411 -87992.6731 -52326.1012 310.8524 -11876.7945 280.3902 454946.2429 -12.7808 -7.0468 SMD 2208900 -24.0308 -2.64631 -16.0146 0 0 -48.3828 PRESSURE: 2208900 -11724.7 -37.1975 267.83 -37.1975 -12508.8 -75.8714 260.477 -80.5622 -13468.1 GPRESSURE: 2208900 485.928 61.4901 135.285 -158.233 -225.34 -35.2269 -74.2192 5.91477 -1505.34 PRESSAVG: 2208900 702.134 194.63 39.2941 194.63 416.822 -13.9855 22.9167 -18.3125 -1107.4 GPRESSAVG: 2208900 710.399 188.544 39.7738 200.677 407.415 -21.022 26.7812 -13.3418 -1115.17 ENERGY: 2208900 6504.7040 12430.0887 5001.2325 237.9295 -113248.1229 1054.4897 1.0412 0.0000 35465.6843 -52552.9530 310.7283 -88018.6373 -52365.5621 312.0173 -12567.1802 -414.9169 455707.9277 3.8526 0.8802 SMD 2209000 -24.2946 -2.88298 -16.2561 0 0 -31.678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2209000 -11850.5 177.935 61.2028 177.935 -12013 -114.851 52.92 -119.559 -13282.9 GPRESSURE: 2209000 288.968 121.884 -40.529 75.8814 41.4405 -158.425 80.2642 -41.9121 -1149.7 PRESSAVG: 2209000 768.945 145.787 145.661 145.787 241.636 -37.8296 135.919 -39.6265 -916.223 GPRESSAVG: 2209000 768.776 154.787 147.043 141.892 235.83 -33.1982 128.133 -47.9609 -913.843 TIMING: 2209000 CPU: 51397.4, 0.0232994/step Wall: 51397.4, 0.0232994/step, 24.5356 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2209000 6468.0618 12401.3001 5022.0154 232.4901 -113076.1626 963.2317 1.8301 0.0000 35427.1637 -52560.0697 310.3908 -87987.2334 -52367.6455 311.2365 -12382.1303 -273.0988 455760.1918 31.4526 30.2542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2209000 WRITING COORDINATES TO DCD FILE AT STEP 2209000 WRITING COORDINATES TO RESTART FILE AT STEP 2209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2209000 FINISHED WRITING RESTART VELOCITIES SMD 2209100 -24.0775 -2.65678 -16.6626 0 0 -3.49985 PRESSURE: 2209100 -11717.2 410.295 -285.322 410.295 -11612.5 -361.9 -304.454 -376.361 -12630.7 GPRESSURE: 2209100 725.031 350.825 30.8016 228.312 743.017 -235.512 -295.779 -336.04 -542.226 PRESSAVG: 2209100 733.945 253.987 23.6991 253.987 406.812 -38.5607 12.7094 -47.4642 -1069.05 GPRESSAVG: 2209100 725.217 249.424 24.1506 253.89 415.949 -49.0667 15.0542 -52.5363 -1070.84 ENERGY: 2209100 6465.0452 12297.0480 5038.8583 252.8082 -113410.4429 1276.0916 1.8417 0.0000 35459.4462 -52619.3037 310.6736 -88078.7499 -52425.7019 310.8601 -11986.8003 308.6074 453889.8568 23.9013 23.4419 SMD 2209200 -23.7323 -2.40573 -16.9388 0 -0 15.6171 PRESSURE: 2209200 -12416.5 324.011 -21.3997 324.011 -11979.7 30.2052 -43.5307 10.7118 -13056 GPRESSURE: 2209200 108.622 199.964 -208.899 164.946 90.3075 53.6342 -116.344 -87.3033 -973.844 PRESSAVG: 2209200 716.431 219.793 32.068 219.793 333.887 -90.7222 9.74094 -105.233 -1007.11 GPRESSAVG: 2209200 709.676 212.189 33.2381 222.856 330.362 -79.8275 5.02595 -99.3951 -1011.11 ENERGY: 2209200 6530.1775 12380.5686 5058.8122 286.5531 -113027.1771 937.1618 2.1930 0.0000 35201.3224 -52630.3885 308.4121 -87831.7110 -52450.0496 310.5985 -12484.0479 -258.3050 455478.2386 14.4016 9.6425 SMD 2209300 -24.078 -2.65187 -16.8575 0 -0 9.89973 PRESSURE: 2209300 -11401.2 46.7525 -53.0307 46.7525 -11340.5 193.749 -82.8488 185.992 -12955.9 GPRESSURE: 2209300 735.721 124.399 -67.6447 108.116 462.212 171.793 -138.094 -49.7231 -813.929 PRESSAVG: 2209300 600.556 122.964 62.7865 122.964 517.004 17.0274 32.022 3.06461 -1122.8 GPRESSAVG: 2209300 617.276 125.381 53.8834 126.657 503.742 16.2973 54.5314 8.56142 -1120.12 ENERGY: 2209300 6476.1886 12438.4025 5011.3106 257.6294 -113154.8651 1181.1748 2.5622 0.0000 35201.1333 -52586.4637 308.4104 -87787.5971 -52401.6698 309.9868 -11899.2031 128.0012 456179.9279 -1.7480 0.3004 SMD 2209400 -24.0231 -3.32042 -17.1162 0 -0 27.8021 PRESSURE: 2209400 -11795.2 529.939 90.2572 529.939 -11793 55.8635 73.5533 50.0277 -12955.8 GPRESSURE: 2209400 525.744 226.53 -15.0058 348.502 210.357 -43.9811 17.0648 39.0419 -1072.81 PRESSAVG: 2209400 583.587 234.599 66.5584 234.599 396.133 -8.32843 42.0817 -13.7845 -1059.81 GPRESSAVG: 2209400 574.944 238.99 77.6706 230.963 408.723 -12.695 22.0237 -13.7329 -1059.46 ENERGY: 2209400 6430.5655 12430.6317 5075.8607 254.6581 -113231.6169 1080.8829 1.1993 0.0000 35339.6122 -52618.2065 309.6237 -87957.8187 -52428.2036 310.2683 -12181.3156 -112.2354 456074.4741 -26.6952 -25.2649 SMD 2209500 -23.8775 -3.75103 -17.1315 0 -0 28.7995 PRESSURE: 2209500 -11463.2 152.35 -102.07 152.35 -11548.4 -247.262 -122.64 -254.4 -13842 GPRESSURE: 2209500 351.433 123.852 16.9099 22.2216 529.85 -184.371 -115.804 -275.996 -1688.14 PRESSAVG: 2209500 491.205 209.378 121.461 209.378 500.995 -57.2849 102.448 -62.0699 -1027.62 GPRESSAVG: 2209500 495.967 201.279 114.123 212.508 506.301 -44.3255 105.275 -63.7561 -1030.06 ENERGY: 2209500 6415.3024 12278.3953 5011.0967 244.1507 -113176.2402 1004.4550 1.2063 0.0000 35630.0388 -52591.5951 312.1682 -88221.6338 -52398.3368 310.6971 -12284.5143 -268.9511 456168.8504 -11.8056 -9.2633 SMD 2209600 -23.7576 -3.98324 -17.0995 0 -0 26.5088 PRESSURE: 2209600 -11715.7 481.905 -370.654 481.905 -11809.5 54.2684 -406.597 49.8185 -13322.7 GPRESSURE: 2209600 404.229 205.131 -188.513 241.925 432.855 0.753912 -230.534 53.7587 -1278.16 PRESSAVG: 2209600 686.191 220.327 -36.656 220.327 569.768 10.5802 -64.3976 -0.37219 -1160.45 GPRESSAVG: 2209600 690.456 225.562 -27.8557 212.6 566.208 9.47291 -67.484 2.54457 -1156.26 ENERGY: 2209600 6375.3944 12355.0002 5069.2363 262.0238 -113633.6196 1356.2898 2.6406 0.0000 35676.3738 -52536.6607 312.5742 -88213.0345 -52344.5009 311.7362 -12282.6326 -147.0245 454174.2968 31.8356 33.4695 SMD 2209700 -23.9335 -4.02781 -17.1146 0 -0 27.4836 PRESSURE: 2209700 -11244.3 190.877 -203.167 190.877 -11562.2 -493.036 -230.143 -502.298 -13228.9 GPRESSURE: 2209700 965.949 87.0027 189.125 96.9856 739.919 -108.309 27.5953 -58.9541 -938.164 PRESSAVG: 2209700 597.041 172.879 19.8097 172.879 573.138 -48.1858 -8.70799 -52.4181 -1267.84 GPRESSAVG: 2209700 596.799 184.42 9.86552 172.704 576.326 -55.0979 1.52809 -48.4227 -1265.86 ENERGY: 2209700 6494.9707 12329.9459 5081.3915 247.5111 -113394.1072 1327.6187 1.8428 0.0000 35297.6859 -52613.1405 309.2564 -87910.8265 -52434.0256 311.2248 -12011.7864 255.9012 456214.3196 -32.5539 -30.9107 SMD 2209800 -24.2069 -4.05209 -16.8858 0 -0 11.5175 PRESSURE: 2209800 -11854.7 62.2212 -314.345 62.2212 -12147 -248.952 -342.327 -265.448 -13273 GPRESSURE: 2209800 550.226 186.29 21.4698 308.946 351.242 134.822 -175.871 -28.8036 -1258.62 PRESSAVG: 2209800 662.333 136.76 22.065 136.76 524.83 -142.865 -4.78399 -158.201 -1132.17 GPRESSAVG: 2209800 664.272 137.406 31.5535 132.88 518.409 -143.482 -13.1973 -166.32 -1137.92 ENERGY: 2209800 6443.2544 12308.7175 5037.9308 252.8720 -113320.7619 1214.1104 2.7660 0.0000 35401.8822 -52659.2284 310.1693 -88061.1107 -52470.4100 310.5762 -12424.8879 -119.0514 456192.6355 18.3304 14.9213 SMD 2209900 -24.4637 -3.43959 -17.0436 0 -0 22.4156 PRESSURE: 2209900 -12114.7 203.931 70.1671 203.931 -12128.7 -58.5854 53.6611 -77.1998 -13350.8 GPRESSURE: 2209900 423.449 240.971 203.533 101.183 -84.821 9.19719 87.717 94.9832 -1215.61 PRESSAVG: 2209900 692.133 133.294 0.561874 133.294 440.82 12.967 -20.3044 -2.76575 -1108.3 GPRESSAVG: 2209900 688.387 126.302 -6.47773 140.253 437.161 15.0117 -14.8866 7.9925 -1103.09 ENERGY: 2209900 6387.4833 12305.2561 5084.7825 259.2684 -113383.3953 1288.2584 1.9616 0.0000 35329.6763 -52726.7087 309.5367 -88056.3849 -52535.1577 310.0258 -12531.3657 -292.3263 456471.9819 8.2192 7.4863 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2210000 -23.854 -3.27515 -16.9189 0 -0 13.6782 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2210000 -11707.9 580.005 -213.777 580.005 -11789.1 -30.8123 -235.461 -41.6131 -12705.8 GPRESSURE: 2210000 735.435 145.278 -99.0465 363.314 593.97 163.88 -61.6304 15.063 -582.25 PRESSAVG: 2210000 733.216 127.814 -26.1506 127.814 372.707 16.3934 -43.8634 1.21433 -1020.16 GPRESSAVG: 2210000 731.362 122.123 -21.5303 124.156 371.082 24.8031 -46.0087 -25.1623 -1019.07 TIMING: 2210000 CPU: 51420.6, 0.0231758/step Wall: 51420.6, 0.0231758/step, 24.3989 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210000 6434.4978 12337.8374 5028.3684 250.7386 -113545.3695 1346.9543 2.3293 0.0000 35381.2292 -52763.4146 309.9883 -88144.6438 -52574.0635 310.7187 -12067.5995 249.0516 455602.8622 28.5875 27.7907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2210000 WRITING COORDINATES TO DCD FILE AT STEP 2210000 WRITING COORDINATES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART VELOCITIES SMD 2210100 -23.5824 -2.97585 -16.411 0 0 -21.6781 PRESSURE: 2210100 -11815.9 331.803 -4.81985 331.803 -11938.5 -12.025 -12.0582 -25.0451 -12960.2 GPRESSURE: 2210100 435.869 149.581 -102.018 151.325 202.618 38.1476 -67.8878 88.127 -1138.55 PRESSAVG: 2210100 657.837 100.263 90.9339 100.263 274.593 62.8616 77.0467 53.4341 -942.47 GPRESSAVG: 2210100 656.286 106.483 85.5532 99.7695 283.876 52.5755 84.1463 59.2879 -948.438 ENERGY: 2210100 6471.9204 12268.2605 5085.3847 255.6638 -113441.9693 1124.6873 1.5534 0.0000 35467.8946 -52766.6045 310.7476 -88234.4991 -52575.4987 309.8077 -12238.1838 -166.6869 455887.9282 -3.3465 -2.7586 SMD 2210200 -23.7515 -2.76849 -16.0472 0 0 -47.0258 PRESSURE: 2210200 -11547.4 328.394 -365.942 328.394 -11406.1 91.4135 -370.654 84.3819 -12326.5 GPRESSURE: 2210200 783.616 169.499 -42.6677 306.432 783.915 81.997 -234.698 101.525 -530.389 PRESSAVG: 2210200 578.342 141.646 -2.00622 141.646 308.895 94.8126 -11.5584 85.1135 -922.403 GPRESSAVG: 2210200 579.454 123.396 -0.561966 146.802 310.172 103.674 -16.7409 83.2493 -917.247 ENERGY: 2210200 6407.7790 12491.0711 5026.1853 234.5303 -113397.2399 1095.8730 0.7212 0.0000 35341.8999 -52799.1801 309.6437 -88141.0800 -52616.6341 310.7359 -11760.0052 345.7137 456262.2999 -11.7221 -9.2069 SMD 2210300 -23.9886 -2.34149 -16.221 0 0 -35.0182 PRESSURE: 2210300 -11732.9 18.3511 -334.635 18.3511 -12621.3 60.1996 -347.658 63.0683 -13550.9 GPRESSURE: 2210300 522.989 -30.5778 51.6196 79.9576 -146.693 16.548 43.708 149.631 -1406.45 PRESSAVG: 2210300 644.625 96.5508 -100.297 96.5508 335.32 -69.3862 -111.92 -74.1876 -970.638 GPRESSAVG: 2210300 641.557 106.762 -90.2943 96.503 333.545 -80.4714 -115.612 -60.0693 -970.074 ENERGY: 2210300 6568.7770 12351.1652 5060.5952 259.7321 -113804.8945 1345.7532 0.7904 0.0000 35391.6498 -52826.4315 310.0796 -88218.0813 -52639.7960 311.5013 -12635.0165 -343.3844 456358.3296 3.1021 1.6762 SMD 2210400 -24.1685 -2.38166 -16.3681 0 0 -24.8653 PRESSURE: 2210400 -11473 -302.712 -20.3596 -302.712 -11844.7 90.7958 -33.4533 89.9599 -13166.5 GPRESSURE: 2210400 852.49 20.4357 260.641 -111.507 583.527 253.89 159.352 145.124 -919.495 PRESSAVG: 2210400 678.639 -50.6271 41.1823 -50.6271 372.718 51.1367 26.8988 50.7616 -1121.07 GPRESSAVG: 2210400 677.339 -35.53 32.3342 -50.5042 373.352 53.45 25.9354 53.4678 -1124.2 ENERGY: 2210400 6457.2508 12241.2446 5021.5767 228.7023 -113541.7004 1432.8654 0.6939 0.0000 35462.1913 -52697.1754 310.6977 -88159.3668 -52510.6888 310.2983 -12161.4032 172.1742 456156.3214 -23.2380 -24.5022 SMD 2210500 -23.7074 -2.85947 -16.4384 0 0 -20.0503 PRESSURE: 2210500 -11683.5 14.5665 -229.241 14.5665 -11971.3 193.405 -244.453 195.487 -12941.8 GPRESSURE: 2210500 645.006 -63.5272 -273.097 -87.4487 355.168 260.55 -230.378 234.19 -1057.19 PRESSAVG: 2210500 674.982 11.5049 48.7164 11.5049 496.545 90.7394 35.6849 89.6498 -1117.95 GPRESSAVG: 2210500 678.932 4.10561 48.1908 6.2419 485.906 90.8655 34.6282 73.182 -1113.09 ENERGY: 2210500 6410.6971 12384.5379 4989.5841 242.3983 -113440.1117 1306.7986 0.9698 0.0000 35364.2923 -52740.8337 309.8399 -88105.1260 -52554.6439 310.0784 -12198.9029 -19.0042 456327.7066 17.8598 17.2498 SMD 2210600 -23.3976 -3.21014 -16.1254 0 0 -41.8664 PRESSURE: 2210600 -11288.7 439.818 -47.2162 439.818 -12280.5 121.567 -65.2065 120.387 -13553 GPRESSURE: 2210600 724.773 107.464 -142.644 264.7 189.217 56.6746 -69.2398 141.536 -1340.62 PRESSAVG: 2210600 709.79 -21.193 70.6908 -21.193 324.947 -8.91942 56.1084 -9.55561 -1060.46 GPRESSAVG: 2210600 704.743 -28.3096 75.2439 -19.2742 334.602 -7.85342 52.3601 2.33701 -1067.45 ENERGY: 2210600 6412.5975 12206.0838 5033.3573 252.9959 -113156.4390 1196.8846 1.4875 0.0000 35349.7374 -52703.2950 309.7124 -88053.0324 -52519.4552 310.6549 -12374.0469 -142.2106 455512.7727 -8.5761 -9.3691 SMD 2210700 -23.4251 -3.52838 -16.5639 0 0 -11.4706 PRESSURE: 2210700 -11504.9 -111.448 127.128 -111.448 -12223 154.176 99.6355 154.731 -13677.7 GPRESSURE: 2210700 661.136 -51.9012 122.495 11.3599 1.36676 147.419 -73.4399 156.836 -1172.19 PRESSAVG: 2210700 716.064 47.0053 163.174 47.0053 481.955 221.427 140.387 221.782 -1155.61 GPRESSAVG: 2210700 721.599 48.669 162.678 48.4002 477.771 219.504 154.666 215.668 -1153.15 ENERGY: 2210700 6392.2797 12238.7279 5091.4131 256.1996 -113045.9146 1092.1629 2.0640 0.0000 35250.2358 -52722.8315 308.8406 -87973.0673 -52533.9161 309.8900 -12468.5090 -169.8974 455954.8492 14.1358 15.4063 SMD 2210800 -23.2508 -3.67381 -17.1283 0 -0 27.6726 PRESSURE: 2210800 -11092.2 97.3147 365.51 97.3147 -11747.4 58.719 335.909 53.1636 -12955.8 GPRESSURE: 2210800 1014.16 -20.2463 141.831 -120.472 578.182 141.786 128.491 -198.559 -805.169 PRESSAVG: 2210800 715.603 36.6644 139.963 36.6644 434.271 34.3701 113.444 31.9792 -1148.06 GPRESSAVG: 2210800 712.154 33.4422 139.272 40.6909 436.574 27.3411 108.608 41.3677 -1145.91 ENERGY: 2210800 6282.4963 12368.3854 5058.0809 243.9828 -113622.4821 1338.4154 1.8890 0.0000 35526.8675 -52802.3648 311.2643 -88329.2323 -52613.5453 309.8467 -11931.7589 262.3909 455003.5949 0.6047 0.9401 SMD 2210900 -23.2725 -3.8229 -17.6659 0 -0 64.9579 PRESSURE: 2210900 -11369.1 -190.863 450.15 -190.863 -12323.8 241.655 420.384 222.029 -13274.1 GPRESSURE: 2210900 815.47 -152.436 409.451 -101.471 142.794 107.227 373.265 149.341 -1035.27 PRESSAVG: 2210900 737.45 -115.362 131.03 -115.362 311.233 111.783 101.101 101.875 -1102.89 GPRESSAVG: 2210900 744.203 -95.2125 138.352 -114.824 312.86 124.422 87.7319 101.24 -1108.49 ENERGY: 2210900 6447.8788 12318.7194 5027.0779 256.5409 -113344.7769 1157.3291 2.9826 0.0000 35320.1047 -52814.1435 309.4528 -88134.2482 -52630.1972 310.3378 -12322.3421 -25.6687 454825.7624 -18.0689 -17.1410 SMD 2211000 -23.6246 -3.38041 -18.0667 0 -0 92.7357 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2211000 -11549.4 263.602 221.69 263.602 -12512.8 165.75 201.954 141.091 -13220 GPRESSURE: 2211000 782.007 240.287 108.921 282.95 -119.684 93.2606 172.207 -67.9595 -1204.65 PRESSAVG: 2211000 767.832 -71.6692 143.118 -71.6692 284.761 159.486 118.089 137.341 -1004.75 GPRESSAVG: 2211000 766.382 -98.6282 139.98 -78.0527 288.442 153.195 123.047 133.169 -998.295 TIMING: 2211000 CPU: 51443.8, 0.0232439/step Wall: 51443.8, 0.0232439/step, 24.4642 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2211000 6507.2221 12285.4866 5040.0546 262.0426 -113211.0647 1148.4589 2.8252 0.0000 35169.3293 -52795.6453 308.1318 -87964.9746 -52613.8280 309.2666 -12427.4240 -180.7746 455415.7490 15.9477 18.8427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2211000 WRITING COORDINATES TO DCD FILE AT STEP 2211000 WRITING COORDINATES TO RESTART FILE AT STEP 2211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2211000 FINISHED WRITING RESTART VELOCITIES SMD 2211100 -23.598 -2.97262 -17.9844 0 -0 86.9438 PRESSURE: 2211100 -11216.8 101.09 316.288 101.09 -11476.3 118.191 307.208 101.976 -13223.7 GPRESSURE: 2211100 1079.4 117.695 112.382 93.9278 732.792 23.4284 303.131 28.5326 -1197.13 PRESSAVG: 2211100 775.269 -41.5836 78.1769 -41.5836 342.421 61.3108 63.582 42.5905 -1147.29 GPRESSAVG: 2211100 776.728 -33.1363 69.8568 -36.4877 337.642 65.2151 79.7879 38.4879 -1152.53 ENERGY: 2211100 6402.0350 12390.7141 5006.3213 245.6718 -113371.0405 1312.7316 1.4897 0.0000 35290.0697 -52722.0073 309.1896 -88012.0771 -52533.2803 310.2868 -11972.2631 205.0223 455115.3936 -9.8673 -12.7193 SMD 2211200 -23.7568 -3.10661 -17.7071 0 -0 67.6132 PRESSURE: 2211200 -11003.3 -277.297 13.1159 -277.297 -12000.9 373.439 2.23315 356.123 -13375.2 GPRESSURE: 2211200 892.35 -231.59 112.018 -267.793 60.5613 239.927 -107.466 210.018 -1161.68 PRESSAVG: 2211200 749.416 -23.3974 128.837 -23.3974 300.515 181.42 118.881 166.256 -1092.06 GPRESSAVG: 2211200 744.052 -21.5933 138.887 -14.5185 291.885 175.32 116.636 163.654 -1090.01 ENERGY: 2211200 6467.7014 12279.2599 4986.7251 249.2144 -113259.6985 1274.6868 1.1678 0.0000 35352.0242 -52648.9189 309.7324 -88000.9431 -52456.2022 310.0059 -12126.4529 -69.5879 455717.7607 -14.0435 -18.0248 SMD 2211300 -23.7434 -3.11253 -17.195 0 -0 31.9586 PRESSURE: 2211300 -11431.7 -416.753 349.65 -416.753 -11938.4 109.57 338.539 100.445 -12898.9 GPRESSURE: 2211300 844.444 -411.982 249.288 -387.211 229.78 -38.6907 260.801 125.433 -871.853 PRESSAVG: 2211300 708.507 -86.9344 217.375 -86.9344 322.925 51.1017 208.451 38.5521 -1037.63 GPRESSAVG: 2211300 708.277 -86.813 222.796 -98.0624 325.393 48.9452 206.095 37.8402 -1038.15 ENERGY: 2211300 6493.8848 12342.4030 5031.8986 266.1949 -113335.9066 1288.0212 0.9182 0.0000 35230.9487 -52681.6371 308.6717 -87912.5858 -52499.6696 310.0450 -12089.6686 67.4568 455461.7395 -2.0666 -1.4933 SMD 2211400 -23.1065 -3.36765 -17.239 0 -0 34.9481 PRESSURE: 2211400 -12108.4 -256.081 242.303 -256.081 -11585.8 287.629 234.598 284.724 -13304.1 GPRESSURE: 2211400 225.811 -162.689 138.108 -66.701 574.626 122.026 341.267 -39.4089 -1164.33 PRESSAVG: 2211400 695.904 -57.1293 198.854 -57.1293 497.192 1.11337 185.482 -5.47547 -1033.49 GPRESSAVG: 2211400 696.431 -58.4209 189.368 -54.6552 502.502 -2.61531 186.412 1.80398 -1034 ENERGY: 2211400 6517.9235 12281.2068 5045.5382 250.7319 -113192.9426 1129.3244 1.1465 0.0000 35289.1879 -52677.8834 309.1819 -87967.0713 -52493.0277 311.1944 -12332.7675 -121.2987 456226.3763 53.2014 54.9783 SMD 2211500 -22.6795 -3.24998 -17.7132 0 -0 67.824 PRESSURE: 2211500 -11746.8 -116.51 161.434 -116.51 -11819.1 -523.664 148.318 -532.346 -13537.5 GPRESSURE: 2211500 165.919 -18.1921 202.925 20.6558 342.325 -411.056 40.605 -444.444 -1311.21 PRESSAVG: 2211500 733.762 -19.4247 138.368 -19.4247 368.19 -110.871 127.011 -117.316 -1152.9 GPRESSAVG: 2211500 735.036 -10.1527 134.901 -29.718 366.384 -108.48 116.099 -109.251 -1153.89 ENERGY: 2211500 6413.2402 12266.2190 5010.8224 236.8644 -112945.2453 1006.9903 1.3450 0.0000 35233.5311 -52776.2329 308.6943 -88009.7640 -52592.6607 310.3497 -12367.7722 -267.6563 456526.3312 -16.9842 -17.4907 SMD 2211600 -23.5042 -3.22308 -17.4188 0 -0 47.3013 PRESSURE: 2211600 -11653.5 -404.347 346.779 -404.347 -12027.4 251.576 328.473 235.946 -13507.4 GPRESSURE: 2211600 504.426 -476.49 312.153 -377.432 181.962 257.77 363.645 -61.9299 -1290.14 PRESSAVG: 2211600 731.195 -20.208 260.497 -20.208 336.752 -75.4779 241.12 -87.5564 -1107.46 GPRESSAVG: 2211600 730.627 -14.3649 264.501 -10.1611 346.502 -70.37 243.103 -102.869 -1104.97 ENERGY: 2211600 6409.2581 12152.7977 5056.1941 257.2545 -113252.8828 1321.7116 1.3571 0.0000 35226.7777 -52827.5320 308.6351 -88054.3097 -52642.4911 309.1138 -12396.0658 -201.2517 456612.2359 -13.1705 -9.2811 SMD 2211700 -23.9828 -3.08268 -17.6763 0 -0 65.123 PRESSURE: 2211700 -11376.3 4.72265 320.244 4.72265 -11164.4 -283.098 297.668 -295.09 -12961.9 GPRESSURE: 2211700 1023.02 31.5786 242.445 -126.03 999.812 -131.413 271.091 -221.13 -846.123 PRESSAVG: 2211700 717.935 -69.9702 123.311 -69.9702 424.619 -73.7136 102.957 -90.3576 -1194.06 GPRESSAVG: 2211700 722.226 -84.3112 124.807 -71.6476 415.359 -74.9279 114.741 -90.6083 -1190.31 ENERGY: 2211700 6422.6896 12214.9764 5070.7733 237.9667 -113575.7744 1440.6635 1.2940 0.0000 35455.3721 -52732.0389 310.6379 -88187.4110 -52543.5379 309.6147 -11834.1793 392.2356 454883.8155 -17.1687 -17.5757 SMD 2211800 -23.3355 -2.75715 -17.3459 0 -0 42.1006 PRESSURE: 2211800 -11763.3 -193.68 120.667 -193.68 -12087.7 -154.09 113.187 -158.23 -13112.5 GPRESSURE: 2211800 627.292 -170.009 142.812 21.4032 320.289 -222.603 -19.5352 -184.997 -1097.29 PRESSAVG: 2211800 726.452 48.6281 95.4817 48.6281 376.787 37.9912 83.72 33.6329 -1145.16 GPRESSAVG: 2211800 727.263 44.4184 93.5497 50.8698 375.806 41.954 80.2002 38.0635 -1151.55 ENERGY: 2211800 6414.7234 12257.8915 5021.3510 264.5356 -113399.6829 1285.5718 0.6113 0.0000 35449.4065 -52705.5918 310.5857 -88154.9983 -52510.9311 310.3020 -12321.1496 -49.9038 455954.2767 -13.9746 -16.1599 SMD 2211900 -23.0578 -3.2494 -16.6355 0 0 -7.32682 PRESSURE: 2211900 -11108.8 127.932 244.253 127.932 -11903.7 342.622 218.109 335.666 -13288.5 GPRESSURE: 2211900 1082.8 -25.3891 247.387 200.847 554.398 -55.0016 273.064 70.3163 -1010.01 PRESSAVG: 2211900 778.687 -8.36765 185.173 -8.36765 438.458 103.995 165.883 98.8465 -1103.06 GPRESSAVG: 2211900 770.182 9.80966 191.076 -17.104 443.137 106.818 159.63 86.4236 -1094.56 ENERGY: 2211900 6447.6657 12265.3216 4993.4777 230.3836 -113613.7461 1376.4780 2.0313 0.0000 35533.2262 -52765.1620 311.3200 -88298.3882 -52575.9896 309.9346 -12100.3271 209.0611 455896.0149 38.0272 39.5858 SMD 2212000 -22.4974 -3.62883 -16.9101 0 -0 11.6809 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2212000 -11590.6 56.311 330.602 56.311 -12385.5 -39.5288 305.745 -50.9964 -14165.7 GPRESSURE: 2212000 471.067 51.2697 244.974 -208.592 -136.125 -205.537 326.337 -4.51105 -1995.72 PRESSAVG: 2212000 741.524 -21.2446 217.409 -21.2446 394.036 27.5862 193.486 16.7393 -1084.57 GPRESSAVG: 2212000 738.22 -34.3551 216.799 -20.2802 393.8 15.86 192.453 27.3522 -1088.01 TIMING: 2212000 CPU: 51467, 0.0232052/step Wall: 51467, 0.0232052/step, 24.4171 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2212000 6492.0169 12246.9377 4968.0077 240.7978 -113107.8470 964.1183 2.5130 0.0000 35365.3686 -52828.0869 309.8494 -88193.4555 -52641.6606 309.9827 -12713.9437 -553.5928 456644.9291 16.9958 14.6705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2212000 WRITING COORDINATES TO DCD FILE AT STEP 2212000 WRITING COORDINATES TO RESTART FILE AT STEP 2212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2212000 FINISHED WRITING RESTART VELOCITIES SMD 2212100 -22.7621 -4.09879 -17.0595 0 -0 21.9929 PRESSURE: 2212100 -11575.3 -246.996 459.222 -246.996 -12133.6 -295.588 438.412 -308.059 -13423.7 GPRESSURE: 2212100 730.699 -181.552 209.362 -277.633 443.53 -378.05 334.133 -10.3524 -1026.35 PRESSAVG: 2212100 809.84 -10.7894 280.328 -10.7894 342.405 -34.6598 253.839 -47.5176 -1150.49 GPRESSAVG: 2212100 820.722 -0.985438 273.515 -7.08863 331.232 -25.8126 253.34 -38.1824 -1152.17 ENERGY: 2212100 6394.9550 12229.9424 5054.7881 242.3370 -113251.4945 1087.3715 2.4080 0.0000 35418.1977 -52821.4947 310.3122 -88239.6925 -52635.5884 309.9957 -12377.5200 49.2917 456753.9460 0.5855 -0.0727 SMD 2212200 -22.7322 -3.61673 -17.5778 0 -0 57.9309 PRESSURE: 2212200 -10794.6 -176.14 -57.2231 -176.14 -11962.8 151.508 -76.5315 134.597 -13329 GPRESSURE: 2212200 830.381 -126.751 -57.4471 -139.888 236.388 76.1824 16.5918 288.129 -1164.39 PRESSAVG: 2212200 886.85 -1.87462 71.7217 -1.87462 286.731 99.8673 52.2264 85.4741 -1152.62 GPRESSAVG: 2212200 879.035 2.43957 76.418 0.206729 289.044 110.252 57.5344 67.7982 -1157.67 ENERGY: 2212200 6420.7484 12316.2840 4993.9556 230.1447 -113565.8089 1413.0297 2.2908 0.0000 35256.1699 -52933.1857 308.8926 -88189.3556 -52747.5136 309.3293 -12028.7838 -32.5399 456434.6658 6.9879 3.4688 LDB: ============= START OF LOAD BALANCING ============== 51516 LDB: ============== END OF LOAD BALANCING =============== 51516 SMD 2212300 -23.2897 -2.36056 -17.2254 0 -0 33.3805 PRESSURE: 2212300 -10749.2 -580.663 293.386 -580.663 -11179.1 26.0693 272.063 7.17658 -12745.1 GPRESSURE: 2212300 1031.51 -344.859 140.321 -186.263 696.049 -23.5777 126.204 135.949 -638.689 PRESSAVG: 2212300 735.031 -54.594 199.383 -54.594 373.466 123.326 174.489 106.453 -1126.01 GPRESSAVG: 2212300 732.531 -57.3345 201.46 -48.2897 374.601 113.492 180.826 107.805 -1120.71 ENERGY: 2212300 6390.1872 12186.4865 5046.1582 245.6741 -113566.5674 1508.6029 3.6865 0.0000 35239.1479 -52946.6241 308.7435 -88185.7720 -52758.8134 309.5389 -11557.7916 362.9565 455916.6497 -5.8371 -4.5249 LDB: ============= START OF LOAD BALANCING ============== 51518.4 LDB: TIME 51518.4 LOAD: AVG 1.54358 MAX 1.59015 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26043 LDB: TIME 51518.4 LOAD: AVG 1.54358 MAX 1.59015 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26043 LDB: ============== END OF LOAD BALANCING =============== 51518.4 SMD 2212400 -23.6683 -1.82589 -17.3872 0 -0 44.5507 PRESSURE: 2212400 -11146.7 -484.379 -157.407 -484.379 -11803.6 -53.9775 -177.627 -72.8766 -13715.2 GPRESSURE: 2212400 444.315 -198.831 60.5631 -166.671 156.042 -200.015 -184.427 -3.90325 -1700.15 PRESSAVG: 2212400 784.733 -10.2447 132.159 -10.2447 261.642 -3.40402 112.858 -25.0572 -1016.32 GPRESSAVG: 2212400 791.176 -8.50571 129.85 -19.7198 267.749 -12.0429 101.686 -10.0683 -1012.54 ENERGY: 2212400 6530.5867 12154.7958 5027.1933 230.6625 -113044.6055 910.5498 2.9930 0.0000 35132.2975 -53055.5268 307.8073 -88187.8243 -52866.7602 308.5568 -12221.8138 -366.5978 456835.6048 10.0181 15.4629 SMD 2212500 -23.9477 -1.76066 -17.3677 0 -0 43.1286 PRESSURE: 2212500 -10899 -168.298 106.98 -168.298 -11818.2 140.809 89.373 130.503 -13118.5 GPRESSURE: 2212500 1008.13 -53.2111 160.345 72.5283 275.832 36.9723 149.773 278.68 -1254.18 PRESSAVG: 2212500 766.1 -66.9819 29.451 -66.9819 407.745 -44.0567 10.5864 -61.7133 -1166.36 GPRESSAVG: 2212500 767.733 -78.4081 22.6604 -68.6194 414.137 -45.2122 19.9576 -68.3477 -1171.2 ENERGY: 2212500 6465.3339 12187.9499 5034.3467 255.3398 -113340.7037 1168.3692 2.2575 0.0000 35216.3560 -53010.7507 308.5438 -88227.1067 -52820.2456 308.2667 -11945.2501 9.9246 455799.6871 2.4946 3.5571 SMD 2212600 -23.5333 -1.83082 -17.2398 0 -0 34.1683 PRESSURE: 2212600 -11360.5 -189.197 126.793 -189.197 -11902.2 -75.7813 113.96 -82.8822 -12756.6 GPRESSURE: 2212600 944.895 -100.041 144.187 9.40512 298.916 -34.6361 302.675 58.8724 -495.127 PRESSAVG: 2212600 652.989 -31.1562 38.2318 -31.1562 349.47 62.6493 24.3728 54.4955 -1037.67 GPRESSAVG: 2212600 656.561 -23.6996 50.0869 -25.2526 350.273 72.2978 11.889 61.5784 -1033.44 ENERGY: 2212600 6407.2211 12358.7562 5026.4984 260.9006 -113495.2591 1338.3832 2.0419 0.0000 35024.2137 -53077.2440 306.8604 -88101.4578 -52888.6752 309.2201 -12006.4295 249.5613 455744.3764 -11.7356 -8.8701 SMD 2212700 -23.6363 -2.62649 -17.1493 0 -0 27.8096 PRESSURE: 2212700 -11721.9 40.1979 -246.054 40.1979 -11972.7 410.619 -256.049 402.942 -13412.7 GPRESSURE: 2212700 741.028 -12.4249 -46.3594 22.4691 295.098 327.098 -16.9817 234.419 -872.504 PRESSAVG: 2212700 614.718 -55.7094 57.2642 -55.7094 496.563 73.3283 42.4571 65.3246 -1064.17 GPRESSAVG: 2212700 612.542 -64.6793 46.0769 -51.1835 497.984 64.1339 33.6137 61.9167 -1065.63 ENERGY: 2212700 6521.0882 12165.7422 5027.0721 262.8261 -113314.9597 1139.4018 2.3384 0.0000 35214.9214 -52981.5695 308.5312 -88196.4909 -52795.4514 308.9062 -12369.0766 54.5407 455615.6501 15.7029 14.9647 SMD 2212800 -23.7676 -3.66304 -17.5959 0 -0 58.7733 PRESSURE: 2212800 -10807.7 12.9626 145.423 12.9626 -11552.6 329.975 134.144 316.888 -12727 GPRESSURE: 2212800 1198.79 -130.33 189.1 108.32 703.451 321.127 93.1847 248.447 -674.995 PRESSAVG: 2212800 831.899 -39.7172 129.266 -39.7172 450.816 126.819 121.717 114.001 -1210.71 GPRESSAVG: 2212800 827.1 -49.0695 120.081 -46.1338 443.727 123.716 131.625 121.085 -1202.36 ENERGY: 2212800 6466.9029 12391.0967 5077.6024 251.5353 -113283.1151 1081.8365 2.2108 0.0000 35145.6780 -52866.2525 307.9246 -88011.9305 -52683.7500 309.4713 -11695.7531 409.0835 454705.1403 24.0024 22.8211 SMD 2212900 -24.3103 -3.60081 -17.5099 0 -0 52.7244 PRESSURE: 2212900 -11933.7 -151.755 138.212 -151.755 -12558.9 149.201 140.582 127.531 -13274.6 GPRESSURE: 2212900 685.926 87.1712 2.83934 103.032 18.5077 170.977 -12.0371 11.9046 -1318.36 PRESSAVG: 2212900 712.192 -56.8487 185.178 -56.8487 384.198 25.6745 178.194 6.72913 -1121.8 GPRESSAVG: 2212900 706.01 -41.4113 196.038 -47.8941 381.979 40.9755 176.528 -9.73755 -1124.74 ENERGY: 2212900 6505.6135 12189.4710 5067.0993 245.7641 -113171.3298 1141.1708 1.4970 0.0000 35122.1214 -52898.5927 307.7182 -88020.7141 -52717.9417 308.7948 -12589.0757 -204.6432 455932.4326 -8.4709 -12.2491 SMD 2213000 -24.3371 -3.38947 -17.3184 0 -0 39.3529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2213000 -11033.5 54.9693 28.9178 54.9693 -12412.7 108.854 34.6368 86.2873 -12690.1 GPRESSURE: 2213000 1078.6 32.7577 48.6189 -35.842 147.56 175.321 117.136 166.139 -662.065 PRESSAVG: 2213000 744.998 -3.1388 83.6291 -3.1388 316.095 134.724 88.3836 109.75 -1109.1 GPRESSAVG: 2213000 745.649 3.17829 93.5834 -11.2215 308.879 128.065 93.6323 118.206 -1113.91 TIMING: 2213000 CPU: 51490.1, 0.0231307/step Wall: 51490.1, 0.0231307/step, 24.3323 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2213000 6438.7145 12227.0668 5036.4162 253.5165 -113339.0878 1278.2613 1.5624 0.0000 35167.2442 -52936.3061 308.1135 -88103.5503 -52754.0968 308.8666 -12045.4533 188.0305 455918.4308 -16.0014 -19.7946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2213000 WRITING COORDINATES TO DCD FILE AT STEP 2213000 WRITING COORDINATES TO RESTART FILE AT STEP 2213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2213000 FINISHED WRITING RESTART VELOCITIES SMD 2213100 -24.2514 -3.18688 -17.2805 0 -0 36.6506 PRESSURE: 2213100 -11637.7 189.729 -150.164 189.729 -12048.7 -106.358 -157.497 -132.794 -13352.4 GPRESSURE: 2213100 326.61 132.799 -165.578 -174.902 133.276 16.2967 -2.21326 -114.689 -1516.69 PRESSAVG: 2213100 682.605 56.7315 79.271 56.7315 385.426 89.7851 78.5509 64.7546 -1050.28 GPRESSAVG: 2213100 678.619 45.7501 74.6199 51.8458 389.464 83.3562 73.4364 75.9001 -1054.57 ENERGY: 2213100 6424.8528 12188.2263 4971.9736 240.8832 -113584.4383 1418.7711 2.1688 0.0000 35285.6704 -53051.8920 309.1511 -88337.5624 -52862.2708 308.8501 -12346.2642 -352.2682 456139.7948 5.9168 4.5028 SMD 2213200 -23.9238 -3.12332 -17.4908 0 -0 51.1906 PRESSURE: 2213200 -11612.2 -195.781 -433.531 -195.781 -11851.7 389.022 -447.893 376.325 -13284.4 GPRESSURE: 2213200 602.207 -79.8488 -143.903 -56.3879 305.907 275.897 -203.239 80.2526 -1289.28 PRESSAVG: 2213200 735.845 25.5184 -17.5351 25.5184 292.587 41.2341 -30.9266 22.9864 -1028.09 GPRESSAVG: 2213200 739.336 21.7346 -20.4486 29.9802 299.822 49.9156 -23.7609 9.45616 -1025.18 ENERGY: 2213200 6359.2133 12336.8322 5035.6228 242.6995 -113389.8668 1238.2354 0.9575 0.0000 35146.0666 -53030.2394 307.9280 -88176.3061 -52844.2176 309.6816 -12249.4228 -127.0550 456258.6482 0.1137 4.6581 SMD 2213300 -23.906 -3.31852 -17.2691 0 -0 35.7189 PRESSURE: 2213300 -11519 -157.969 -306.117 -157.969 -11681.5 1.43156 -308.775 -2.57913 -13426.9 GPRESSURE: 2213300 885.76 -106.542 -101.413 -123.829 480.611 -346.05 -148.414 -168.941 -1251.98 PRESSAVG: 2213300 723.619 133.369 57.113 133.369 432.002 84.5896 45.1405 78.1971 -1117.89 GPRESSAVG: 2213300 734.012 136.299 49.0324 131.294 429.223 93.0137 46.6853 84.4232 -1114.16 ENERGY: 2213300 6516.6875 12209.9703 4995.4319 243.7435 -113283.5176 1343.5334 0.4025 0.0000 34983.9553 -52989.7932 306.5077 -87973.7485 -52802.8225 308.3378 -12209.1666 38.1299 456632.6312 12.5777 16.3593 SMD 2213400 -23.9134 -3.37352 -17.1021 0 -0 24.0441 PRESSURE: 2213400 -11709.1 -184.581 44.3023 -184.581 -11920.9 -51.2797 41.2499 -62.3866 -12933.1 GPRESSURE: 2213400 998.484 -36.2158 108.722 -171.403 457.748 -194.304 71.9862 -103.143 -789.128 PRESSAVG: 2213400 656.045 63.8033 6.00144 63.8033 262.558 76.435 3.09119 67.7038 -1044.26 GPRESSAVG: 2213400 657.061 53.1648 4.04841 77.6983 260.224 62.1374 4.91198 63.1272 -1042.19 ENERGY: 2213400 6550.7461 12151.8608 4986.3744 227.3679 -113549.0128 1399.2610 0.7160 0.0000 35243.5485 -52989.1381 308.7821 -88232.6866 -52808.9832 308.8606 -12187.7063 222.3677 455718.9549 -41.8867 -41.6339 SMD 2213500 -24.0853 -3.09245 -17.734 0 -0 67.8778 PRESSURE: 2213500 -11121.2 216.95 52.1733 216.95 -11703 -211.932 50.9948 -226.684 -12455.5 GPRESSURE: 2213500 984.614 29.8997 -26.2152 -38.1595 698.318 -186.365 -106.109 -34.9217 -312.816 PRESSAVG: 2213500 658.394 64.1706 46.1231 64.1706 406.027 25.8452 48.1452 13.8877 -1025.21 GPRESSAVG: 2213500 644.07 80.6135 49.0156 53.0875 410.336 34.696 55.4884 6.8518 -1023.45 ENERGY: 2213500 6449.8088 12233.4542 4986.5016 249.3375 -113357.9183 1237.3855 2.7632 0.0000 35214.5961 -52984.0713 308.5284 -88198.6674 -52801.2910 309.0258 -11759.8773 456.7052 455422.2842 13.0714 10.3179 SMD 2213600 -24.3442 -3.43955 -17.5565 0 -0 55.4824 PRESSURE: 2213600 -11669.6 -44.5426 -307.649 -44.5426 -11473.5 -213.392 -320.223 -218.081 -12846 GPRESSURE: 2213600 432.724 -322.221 -126.153 -249.188 560.869 -22.4026 -93.1545 149.892 -958.306 PRESSAVG: 2213600 522.427 -33.3705 40.0971 -33.3705 379.311 11.4913 32.389 0.153624 -964.995 GPRESSAVG: 2213600 530.52 -35.6737 42.8598 -44.46 381.429 8.14966 25.9129 5.92394 -977.543 ENERGY: 2213600 6370.3201 12334.8843 5013.3523 254.1045 -113502.7031 1176.8627 1.2500 0.0000 35314.0132 -53037.9159 309.3994 -88351.9291 -52845.6051 309.9719 -11996.3656 11.7623 454878.9070 -21.0856 -21.8647 SMD 2213700 -24.2604 -2.80809 -17.9385 0 -0 81.9493 PRESSURE: 2213700 -11848.6 -347.632 -83.8485 -347.632 -12571.6 -162.022 -72.1121 -177.108 -12942.2 GPRESSURE: 2213700 656.559 -148.001 123.819 -140.258 73.0235 25.8077 172.562 44.5811 -896.013 PRESSAVG: 2213700 617.449 -79.5098 -51.4492 -79.5098 334.089 -3.88338 -53.487 -13.5601 -901.148 GPRESSAVG: 2213700 620.991 -78.8644 -37.5921 -75.4961 339.742 -1.93172 -62.5616 -8.88785 -898.317 ENERGY: 2213700 6415.0062 12232.4708 4987.0547 241.2140 -113453.4858 1299.1828 0.9426 0.0000 35230.6190 -53046.9958 308.6688 -88277.6147 -52858.8870 309.4487 -12454.1248 -55.4769 455963.0191 16.7967 20.8055 SMD 2213800 -24.196 -2.50511 -18.0286 0 -0 88.1445 PRESSURE: 2213800 -11654.4 -131.438 125.788 -131.438 -11968 -87.7816 139.502 -107.825 -12316.5 GPRESSURE: 2213800 927.228 -266.113 58.0102 -27.8257 761.703 230.952 -72.245 274.906 -371.61 PRESSAVG: 2213800 652.772 7.73341 5.34341 7.73341 274.363 128.324 16.6517 110.146 -895.647 GPRESSAVG: 2213800 659.634 16.4142 -7.81998 12.0997 270.219 125.183 15.7353 106.889 -897.587 ENERGY: 2213800 6443.7362 12259.0751 5039.6537 247.1847 -113658.6757 1522.2578 1.3705 0.0000 35110.2060 -53035.1917 307.6138 -88145.3977 -52853.1852 308.8130 -11979.6406 439.1069 455184.9797 10.4962 10.7553 SMD 2213900 -23.9206 -2.59825 -18.0098 0 -0 86.7643 PRESSURE: 2213900 -11390.8 137.056 -233.792 137.056 -12264.1 -28.6663 -220.573 -52.3641 -13451.1 GPRESSURE: 2213900 829.232 110.145 -356.788 -170.92 205.635 -55.3762 -120.372 -3.18111 -1431.41 PRESSAVG: 2213900 688.844 9.0302 -67.6779 9.0302 298.273 62.6963 -57.2454 38.5262 -1061.26 GPRESSAVG: 2213900 679.626 -2.28374 -73.7664 17.5188 290.205 61.3359 -44.364 40.7685 -1058.27 ENERGY: 2213900 6441.2377 12353.0341 5062.1488 270.2315 -113199.6608 1000.6265 1.8212 0.0000 35028.1293 -53042.4318 306.8947 -88070.5611 -52850.5113 308.8377 -12368.6748 -132.1803 455507.2300 -24.7146 -29.4786 SMD 2214000 -23.9813 -3.32053 -17.2636 0 -0 34.8526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2214000 -11793.2 360.24 -215.857 360.24 -11770.8 34.3295 -205.913 10.0559 -13451.3 GPRESSURE: 2214000 534.135 211.918 -61.6927 119.938 327.088 -42.9168 -40.0936 -90.5259 -1353.43 PRESSAVG: 2214000 736.724 59.0021 23.6567 59.0021 320.998 -18.29 35.5427 -43.9062 -1005.56 GPRESSAVG: 2214000 739.735 49.21 34.4842 52.0155 321.986 -17.0277 30.7709 -49.9028 -1009.25 TIMING: 2214000 CPU: 51513.4, 0.0232375/step Wall: 51513.4, 0.0232375/step, 24.4381 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2214000 6493.3740 12136.1531 5035.9798 253.3037 -113328.0738 1264.1361 1.6276 0.0000 35157.1408 -52986.3586 308.0250 -88143.4994 -52801.2273 309.2455 -12338.3992 -164.0692 455439.2272 17.3880 17.4896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2214000 WRITING COORDINATES TO DCD FILE AT STEP 2214000 WRITING COORDINATES TO RESTART FILE AT STEP 2214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2214000 FINISHED WRITING RESTART VELOCITIES SMD 2214100 -23.6333 -3.63854 -17.006 0 -0 16.8811 PRESSURE: 2214100 -11581.6 338.58 1.67027 338.58 -11444.2 89.7381 9.07704 68.3524 -12902.3 GPRESSURE: 2214100 542.591 211.776 202.002 203.547 623.316 -9.5532 -65.0994 51.911 -1135.46 PRESSAVG: 2214100 795.928 -25.4282 -59.6699 -25.4282 312.025 166.893 -53.8812 142.443 -1063.6 GPRESSAVG: 2214100 790.78 -12.0218 -50.6278 -29.6659 310.754 163.386 -65.6969 137.229 -1064.12 ENERGY: 2214100 6400.8568 12291.5452 5006.5898 239.4636 -113291.2032 1183.0418 1.4456 0.0000 35156.3682 -53011.8921 308.0182 -88168.2603 -52828.5594 308.8150 -11976.0198 10.1499 456276.8149 14.7828 12.4705 SMD 2214200 -23.5077 -3.59813 -17.023 0 -0 17.9955 PRESSURE: 2214200 -11108.2 342.379 24.128 342.379 -11839.8 90.646 31.1729 85.0081 -12743.1 GPRESSURE: 2214200 1138.11 304.053 -136.436 66.4934 417.184 -130.172 -141.716 23.35 -517.342 PRESSAVG: 2214200 739.044 33.111 -26.3659 33.111 262.599 65.6564 -19.3251 52.5816 -1054.79 GPRESSAVG: 2214200 737.039 35.7112 -41.9775 36.3004 265.27 60.0152 -9.56412 56.6066 -1049.21 ENERGY: 2214200 6490.7105 12213.0003 5013.1690 227.1735 -113187.6469 1227.8303 0.8613 0.0000 35075.0041 -52939.8980 307.3054 -88014.9021 -52759.8716 309.2171 -11897.0554 345.9837 455776.9479 -17.7171 -15.6340 SMD 2214300 -24.0358 -2.97887 -16.976 0 -0 14.6567 PRESSURE: 2214300 -11340.5 -25.8327 -58.432 -25.8327 -12045.3 -43.5399 -55.5402 -51.9703 -13478.4 GPRESSURE: 2214300 570.101 66.096 184.894 -229.646 -19.8263 37.8651 -81.8955 112.235 -1449.4 PRESSAVG: 2214300 759.889 65.8569 10.1502 65.8569 260.543 -60.5762 15.2502 -68.682 -1015.68 GPRESSAVG: 2214300 761.622 56.7962 12.5637 73.5312 260.418 -49.0374 12.959 -65.5384 -1012.4 ENERGY: 2214300 6401.9300 12134.8501 5023.1042 251.8984 -113285.5816 1197.1413 0.9557 0.0000 35358.9837 -52916.7183 309.7934 -88275.7020 -52730.1707 308.9548 -12288.0606 -299.7071 456898.5526 1.5846 3.2141 SMD 2214400 -24.6137 -2.80802 -16.8448 0 -0 5.47374 PRESSURE: 2214400 -10962.4 -165.695 -135.825 -165.695 -12008.8 157.422 -135.981 140.155 -12793.2 GPRESSURE: 2214400 569.837 -171.384 -181.845 -105.982 162.26 335.263 -172.284 77.8574 -1271.78 PRESSAVG: 2214400 749.515 -15.8476 -44.5621 -15.8476 177.939 -32.9032 -45.3769 -44.6829 -972.194 GPRESSAVG: 2214400 750.342 -0.71026 -34.8284 -28.6662 181.675 -41.2559 -44.7788 -43.1428 -976.397 ENERGY: 2214400 6388.2663 12261.6612 5026.2005 252.3871 -112832.6679 1011.4665 0.7868 0.0000 34955.7102 -52936.1894 306.2602 -87891.8996 -52745.9675 308.8080 -11921.4791 -179.8929 456585.3244 -14.9131 -14.7933 SMD 2214500 -24.9169 -2.76516 -16.9713 0 -0 14.1939 PRESSURE: 2214500 -11349.8 -15.361 -549.943 -15.361 -12029.7 42.7125 -527.225 15.6336 -12799.6 GPRESSURE: 2214500 802.758 -82.6527 -297.463 -47.7729 367.956 81.6476 -400.281 25.1115 -802.69 PRESSAVG: 2214500 772.267 16.1191 -63.2844 16.1191 229.759 38.3486 -54.8437 16.7158 -1003.15 GPRESSAVG: 2214500 772.835 2.10392 -76.949 16.6911 237.073 41.7484 -52.0594 9.93258 -1001.43 ENERGY: 2214500 6401.7697 12333.5112 5001.9114 238.4315 -113571.7378 1321.7117 1.2785 0.0000 35347.8327 -52925.2910 309.6957 -88273.1238 -52745.4347 309.1392 -12059.6869 122.6750 455065.5256 -0.3754 2.8255 SMD 2214600 -24.5282 -2.92032 -16.7433 0 0 -1.71642 PRESSURE: 2214600 -11915.3 -18.2586 -304.908 -18.2586 -12664.6 -82.6363 -299.724 -96.539 -13787.1 GPRESSURE: 2214600 355.228 38.8301 -284.509 -66.0012 -70.008 42.1363 8.47268 56.2424 -1599.71 PRESSAVG: 2214600 830.071 -62.6903 -4.89442 -62.6903 259.279 68.5199 4.33677 49.0687 -1016.82 GPRESSAVG: 2214600 830.027 -62.7893 1.17175 -55.3505 254.579 75.0619 5.87801 47.7371 -1017.24 ENERGY: 2214600 6370.3598 12356.4417 5048.3525 246.8269 -113358.1310 1218.6082 0.4843 0.0000 35293.8536 -52823.2040 309.2228 -88117.0576 -52636.6046 310.4485 -12788.9874 -438.1638 455958.5899 24.1755 22.4561 SMD 2214700 -24.0888 -3.64321 -16.331 0 0 -30.434 PRESSURE: 2214700 -11527.8 -124.261 -49.9375 -124.261 -12415.8 234.316 -30.9359 225.483 -13280.1 GPRESSURE: 2214700 928.046 -36.3969 -56.0226 -170.416 269.695 63.9119 -194.876 21.7796 -801.199 PRESSAVG: 2214700 822.394 9.25369 -106.284 9.25369 286.091 11.6877 -95.7483 -1.47029 -1130.71 GPRESSAVG: 2214700 821.434 3.19125 -111.7 8.29637 274.5 9.12788 -85.4902 6.83279 -1137.38 ENERGY: 2214700 6405.7146 12157.6884 5043.0229 268.0205 -113054.1605 1033.7905 0.6873 0.0000 35329.7107 -52815.5256 309.5370 -88145.2363 -52627.5015 309.4943 -12407.9113 132.1805 456205.9443 -7.4091 -13.8160 SMD 2214800 -23.8977 -4.14244 -16.2169 0 0 -38.4257 PRESSURE: 2214800 -11248.7 62.6206 -324.225 62.6206 -12406.6 141.408 -318.374 120.837 -13777.4 GPRESSURE: 2214800 729.638 84.0389 -116.846 45.0517 121.073 -19.0878 -239.827 5.62817 -1351.31 PRESSAVG: 2214800 870.138 16.1427 -19.983 16.1427 334.811 64.7255 -9.74155 47.0246 -1193.81 GPRESSAVG: 2214800 870.394 22.0983 -14.5193 10.5069 332.006 62.2913 -17.2189 41.9964 -1189.49 ENERGY: 2214800 6492.9252 12281.3274 5044.4767 256.8468 -113062.2494 1202.2418 1.5806 0.0000 35111.5095 -52671.3415 307.6252 -87782.8510 -52488.5234 309.2460 -12477.5735 -166.8660 456574.3866 3.7129 4.3035 SMD 2214900 -23.9126 -4.4456 -16.4693 0 0 -20.9616 PRESSURE: 2214900 -11285.4 94.038 30.6109 94.038 -11185.9 124.222 31.5697 104.229 -13086.7 GPRESSURE: 2214900 694.365 185.791 96.6374 157.454 745.66 233.227 78.1458 49.3405 -808.53 PRESSAVG: 2214900 715.071 -9.78047 -0.656499 -9.78047 290.808 101.587 2.11763 78.093 -1004.35 GPRESSAVG: 2214900 703.676 -17.1054 8.58142 5.8647 293.49 100.894 -7.05461 85.5219 -1002.55 ENERGY: 2214900 6384.1826 12147.3327 5061.7031 256.2301 -113101.9479 1292.3606 1.7302 0.0000 35276.1891 -52682.2195 309.0680 -87958.4086 -52495.5058 309.8624 -11852.6781 210.4982 455890.0812 0.5102 -1.7956 SMD 2215000 -24.0751 -4.65066 -16.4075 0 0 -25.3276 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2215000 -11667.6 -115.349 -194.509 -115.349 -11674.2 156.017 -192.371 139.532 -13207.7 GPRESSURE: 2215000 566.357 -64.4846 106.513 -76.1711 464.653 115.435 -8.147 -97.3758 -1029.77 PRESSAVG: 2215000 643.55 -59.1194 30.9529 -59.1194 466.025 -21.6476 29.3511 -41.2393 -1085.25 GPRESSAVG: 2215000 652.364 -46.1085 15.1944 -69.4926 473.327 -36.3815 22.8725 -43.4276 -1088.77 TIMING: 2215000 CPU: 51536.7, 0.0232791/step Wall: 51536.7, 0.0232791/step, 24.4754 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2215000 6348.1704 12214.6479 5084.3952 248.4027 -113244.2473 1093.5624 1.2252 0.0000 35429.8028 -52824.0408 310.4139 -88253.8435 -52633.6642 309.7312 -12183.1645 0.4133 456017.0810 8.1091 12.3076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2215000 WRITING COORDINATES TO DCD FILE AT STEP 2215000 WRITING COORDINATES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART VELOCITIES SMD 2215100 -25.0723 -4.34884 -16.4128 0 0 -25.0238 PRESSURE: 2215100 -11188.1 149.825 -106.68 149.825 -12095.3 30.9163 -96.9984 12.0301 -13630.9 GPRESSURE: 2215100 618.154 49.6021 -81.5668 75.0357 -166.485 195.994 122.869 4.67388 -1640.94 PRESSAVG: 2215100 738.614 -18.7614 -7.52073 -18.7614 439.603 119.679 -3.15354 102.458 -1122.52 GPRESSAVG: 2215100 732.988 -29.1395 -2.97445 -10.9297 438.879 133.847 3.8984 102.278 -1118.96 ENERGY: 2215100 6442.2586 12239.6104 5084.5756 252.6516 -113190.9525 1144.6982 2.1770 0.0000 35213.4929 -52811.4884 308.5187 -88024.9813 -52624.5129 309.5297 -12304.7978 -396.4228 455565.9275 18.5660 17.6363 SMD 2215200 -25.16 -4.2516 -16.9128 0 -0 9.64677 PRESSURE: 2215200 -10755 -149.454 66.3181 -149.454 -12090 12.6952 68.5948 6.78594 -13128.1 GPRESSURE: 2215200 878.236 -92.3992 294.46 10.0101 -93.6247 212.778 168.056 86.5726 -1155.45 PRESSAVG: 2215200 934.346 34.0994 -18.2989 34.0994 243.599 91.1513 -11.7174 77.8511 -1194.55 GPRESSAVG: 2215200 940.931 50.0573 -17.2485 20.4276 248.809 87.2164 -9.89329 75.8934 -1197.77 ENERGY: 2215200 6405.4249 12326.1654 5028.4938 263.8545 -113152.4684 1085.4637 1.0321 0.0000 35142.1426 -52899.8914 307.8936 -88042.0340 -52712.4716 308.9499 -11991.0454 -123.6139 455883.8850 -5.5347 -2.6750 SMD 2215300 -24.8608 -3.85143 -17.7848 0 -0 70.1577 PRESSURE: 2215300 -11202.2 43.9641 -168.596 43.9641 -12142.8 -189.949 -176.848 -193.42 -13337.4 GPRESSURE: 2215300 850.964 -3.02919 -87.2926 72.7806 70.053 -72.8651 -200.69 -266.441 -1100.48 PRESSAVG: 2215300 822.906 33.5633 8.30087 33.5633 428.997 117.952 3.59827 114.224 -1218.96 GPRESSAVG: 2215300 822.213 25.939 7.01908 36.7463 429.101 118.674 -3.39802 108.373 -1219.59 ENERGY: 2215300 6432.7773 12331.5374 5016.8743 231.7595 -113291.8556 1190.2667 0.8149 0.0000 35274.7236 -52813.1020 309.0552 -88087.8256 -52626.9869 309.2867 -12227.4507 -59.8199 456831.7154 10.9814 10.5740 SMD 2215400 -25.0794 -3.57494 -17.5466 0 -0 53.5417 PRESSURE: 2215400 -11368.5 17.3861 -456.17 17.3861 -11988.3 110.402 -461.602 104.33 -13612.2 GPRESSURE: 2215400 739.957 -216.594 -105.506 50.7158 392.967 -51.3417 -94.3623 -167.738 -1571.61 PRESSAVG: 2215400 845.913 -79.9878 15.1205 -79.9878 352.63 83.6567 7.35733 77.471 -1278.01 GPRESSAVG: 2215400 853.399 -82.8628 15.5198 -77.0068 344.446 73.3659 20.7205 84.046 -1274.93 ENERGY: 2215400 6429.2144 12240.8715 4945.9049 238.9564 -113452.6208 1282.9996 0.7981 0.0000 35455.8427 -52858.0333 310.6420 -88313.8760 -52670.3654 309.5914 -12323.0199 -146.2286 455899.6864 -26.4906 -25.6939 SMD 2215500 -24.7924 -3.30302 -17.4762 0 -0 48.5768 PRESSURE: 2215500 -10899.6 -159.957 -280.161 -159.957 -11909.5 -141.665 -281.294 -147.889 -12949.6 GPRESSURE: 2215500 1014.19 -208.908 -170.605 2.91822 461.759 18.0231 -61.8666 -316.939 -924.725 PRESSAVG: 2215500 870.4 -130.329 -21.065 -130.329 301.508 62.2066 -22.8688 54.8897 -1082.88 GPRESSAVG: 2215500 869.802 -123.699 -30.9368 -127.34 297.211 72.0808 -26.444 48.994 -1088.91 ENERGY: 2215500 6379.0535 12222.2983 4938.5134 251.0742 -113067.0821 1173.9748 0.7681 0.0000 35140.4315 -52960.9682 307.8786 -88101.3997 -52771.4793 309.3272 -11919.5374 183.7422 456098.2428 29.6768 26.0331 SMD 2215600 -24.5191 -2.95161 -17.4874 0 -0 49.2868 PRESSURE: 2215600 -11574.9 -140.158 292.981 -140.158 -11994.5 308.001 287.468 302.227 -13181.8 GPRESSURE: 2215600 544.097 -234.379 290.08 -229.253 80.7582 319.149 385.165 232.732 -841.981 PRESSAVG: 2215600 628.325 -150.917 155.468 -150.917 368.925 67.447 148.603 61.7771 -1044.74 GPRESSAVG: 2215600 624.259 -150.386 167.066 -148.005 374.282 68.1523 137.292 73.9173 -1037.45 ENERGY: 2215600 6358.5772 12254.8302 5024.0138 242.3313 -113368.9753 1314.2778 0.6570 0.0000 35164.1096 -53010.1784 308.0861 -88174.2880 -52825.0563 309.0626 -12250.4078 -72.3751 455909.5681 -15.8314 -12.9696 SMD 2215700 -24.0075 -2.45979 -17.2502 0 -0 32.7409 PRESSURE: 2215700 -11450.3 1.44259 167.677 1.44259 -11273.8 152.295 151.833 138.248 -13203 GPRESSURE: 2215700 717.323 -92.1459 218.832 54.2159 710.973 101.961 150.625 -68.1688 -1169.67 PRESSAVG: 2215700 691.208 -95.7086 97.118 -95.7086 472.562 214.473 86.8253 204.627 -1127.25 GPRESSAVG: 2215700 688.477 -103.25 85.8293 -100.5 470.179 212.479 98.5171 208.889 -1123.36 ENERGY: 2215700 6302.8338 12214.6110 4984.1766 225.1035 -113177.5928 1128.3989 1.2144 0.0000 35180.6394 -53140.6152 308.2309 -88321.2546 -52952.1762 308.9091 -11975.7272 86.2095 454903.9734 12.1745 11.7639 SMD 2215800 -23.8451 -2.41855 -16.8902 0 -0 7.65313 PRESSURE: 2215800 -11506.6 -178.466 -41.3031 -178.466 -11829.6 -99.4273 -44.5795 -110.283 -13814.2 GPRESSURE: 2215800 698.053 -54.0241 -38.5176 64.0674 415.588 -6.10061 -57.4609 -12.2125 -1577.08 PRESSAVG: 2215800 697.347 -108.967 93.4923 -108.967 467.353 86.3196 82.2274 74.1317 -1147.49 GPRESSAVG: 2215800 697.933 -100.163 96.348 -98.8281 473.455 90.4949 78.1314 75.5601 -1157.79 ENERGY: 2215800 6296.9926 12102.4297 4986.4743 252.3551 -113249.3304 1151.5260 0.4974 0.0000 35351.0767 -53107.9785 309.7241 -88459.0551 -52918.9390 308.6294 -12383.4611 -154.4793 454864.3250 5.7354 4.5324 SMD 2215900 -23.5189 -2.68416 -17.2554 0 -0 32.9591 PRESSURE: 2215900 -11887.9 -20.1807 -124.221 -20.1807 -11627.5 133.33 -124.077 119.734 -13861.7 GPRESSURE: 2215900 534.336 -12.3969 -61.0041 -84.8099 495.315 333.354 -70.8719 289.547 -1511.43 PRESSAVG: 2215900 745.574 -87.3257 115.727 -87.3257 485.493 207.975 115.485 194.754 -1270.4 GPRESSAVG: 2215900 755.072 -92.0626 123.818 -96.942 479.408 201.382 109.204 189.441 -1265.86 ENERGY: 2215900 6487.3112 12353.5045 4999.9676 252.9918 -113389.3034 1049.8486 0.6422 0.0000 35151.8453 -53093.1922 307.9786 -88245.0375 -52907.3702 308.5494 -12459.0373 -160.5918 455974.3667 -13.1098 -10.4601 SMD 2216000 -23.26 -2.99204 -17.5974 0 -0 56.6523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2216000 -11304.2 -203.944 -56.8633 -203.944 -11821.5 -69.4398 -55.5199 -81.9203 -12860.6 GPRESSURE: 2216000 904.117 -53.0903 52.8861 -292.819 433.782 70.3739 131.25 152.741 -1032.18 PRESSAVG: 2216000 718.158 -70.3305 114.967 -70.3305 399.018 92.2285 117.579 77.3657 -1159.77 GPRESSAVG: 2216000 715.285 -66.4849 107.22 -62.7811 398.882 110.893 114.735 59.5957 -1160.4 TIMING: 2216000 CPU: 51559.8, 0.0231838/step Wall: 51559.8, 0.0231838/step, 24.3688 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2216000 6399.9748 12244.7984 5005.6331 237.5332 -113067.8203 1084.7781 0.7490 0.0000 34993.1558 -53101.1978 306.5883 -88094.3536 -52915.5330 308.7129 -11995.4378 101.9052 455891.2098 -14.1981 -15.4100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2216000 WRITING COORDINATES TO DCD FILE AT STEP 2216000 WRITING COORDINATES TO RESTART FILE AT STEP 2216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2216000 FINISHED WRITING RESTART VELOCITIES SMD 2216100 -22.9696 -3.00457 -18.017 0 -0 85.7396 PRESSURE: 2216100 -11812.7 241.754 -135.363 241.754 -12322.6 123.499 -132.861 114.93 -13184.6 GPRESSURE: 2216100 571.587 291.886 128.983 269.49 235.896 374.095 204.804 331.281 -1090.99 PRESSAVG: 2216100 814.855 -78.5057 89.7659 -78.5057 280.524 91.3151 90.3973 81.2877 -1051.83 GPRESSAVG: 2216100 803.637 -87.3884 90.8146 -75.8772 283.099 73.6699 99.412 89.3578 -1057.34 ENERGY: 2216100 6410.6348 12291.7305 5014.8997 228.0625 -113485.1145 1245.8234 0.6704 0.0000 35175.8417 -53117.4514 308.1888 -88293.2931 -52927.9351 308.2452 -12439.9600 -94.5033 455360.9391 14.5160 9.7977 SMD 2216200 -22.8491 -2.49978 -17.824 0 -0 72.2592 PRESSURE: 2216200 -10706.5 -422.017 -187.286 -422.017 -11880.2 241.055 -178.108 241.716 -13021.6 GPRESSURE: 2216200 1562.65 -183.419 -39.8856 -75.413 402.006 308.43 -67.541 387.883 -939.197 PRESSAVG: 2216200 800.627 -89.8011 92.621 -89.8011 307.479 14.6926 98.3335 11.7537 -1137.88 GPRESSAVG: 2216200 801.645 -80.302 94.6739 -103.329 315.539 21.4316 105.846 20.3924 -1131.38 ENERGY: 2216200 6352.8554 12330.7398 5016.5151 241.5326 -113362.8729 1251.4633 0.2762 0.0000 34956.2082 -53213.2823 306.2646 -88169.4905 -53031.3895 307.6057 -11869.4212 341.8186 456164.1282 -9.9259 -4.7322 LDB: ============= START OF LOAD BALANCING ============== 51609 LDB: ============== END OF LOAD BALANCING =============== 51609 SMD 2216300 -23.3854 -2.1115 -17.972 0 -0 82.4701 PRESSURE: 2216300 -11278.8 -48.2592 244.354 -48.2592 -11723.6 222.339 253.397 221.2 -13486.8 GPRESSURE: 2216300 659.874 -7.84806 -10.9744 -34.6219 277.869 277.99 273.78 212.796 -1441.73 PRESSAVG: 2216300 864.213 -87.8845 103.319 -87.8845 377.478 216.766 111.237 216.451 -1240.91 GPRESSAVG: 2216300 861.439 -102.17 107.474 -82.7796 372.939 222.381 111.237 201.42 -1242.5 ENERGY: 2216300 6431.1317 12227.2014 5013.7389 297.1959 -113598.6573 1379.8908 0.6723 0.0000 35009.3473 -53239.4790 306.7301 -88248.8263 -53062.1889 308.3774 -12163.0598 -167.9947 455459.7417 0.2595 -2.7075 LDB: ============= START OF LOAD BALANCING ============== 51611.3 LDB: TIME 51611.3 LOAD: AVG 1.5396 MAX 1.57258 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25739 LDB: TIME 51611.3 LOAD: AVG 1.5396 MAX 1.57258 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25739 LDB: ============== END OF LOAD BALANCING =============== 51611.3 SMD 2216400 -24.0738 -2.51342 -18.1343 0 -0 93.6767 PRESSURE: 2216400 -11016.2 348.375 162.166 348.375 -12245.9 190.582 166.475 186.941 -13428.3 GPRESSURE: 2216400 843.474 336.379 111.083 154.168 -94.328 225.046 227.582 270.298 -1113.64 PRESSAVG: 2216400 749.427 19.8847 53.9221 19.8847 356.139 45.6517 56.2293 43.358 -1085.62 GPRESSAVG: 2216400 758.299 31.9752 50.8612 3.82164 355.475 44.0352 51.5384 59.1354 -1086.37 ENERGY: 2216400 6473.6441 12157.6961 5011.8620 245.5558 -113298.6960 1032.2092 0.7319 0.0000 35115.4459 -53261.5509 307.6597 -88376.9968 -53077.5911 307.7352 -12230.1716 -121.4973 456890.2642 6.6488 9.1338 SMD 2216500 -24.4272 -2.32085 -17.6616 0 -0 60.763 PRESSURE: 2216500 -11392.9 26.7318 13.1285 26.7318 -12383.7 131.148 8.79274 127.165 -13370.9 GPRESSURE: 2216500 680.981 -76.5999 64.8768 -31.1216 -123.885 172.95 237.007 296.131 -1199.92 PRESSAVG: 2216500 682.694 26.1594 29.0712 26.1594 333.67 108.265 27.2911 105.568 -1038.59 GPRESSAVG: 2216500 685.048 17.7043 26.3263 40.9813 339.027 97.7024 29.0157 99.1849 -1040.37 ENERGY: 2216500 6460.2908 12220.8947 4998.5475 244.1169 -113387.5717 1062.5167 0.6841 0.0000 35197.7203 -53202.8006 308.3805 -88400.5209 -53018.5564 308.7046 -12382.4840 -214.2744 456445.4021 -7.4077 -5.4334 SMD 2216600 -24.2188 -2.33288 -17.2358 0 -0 31.1158 PRESSURE: 2216600 -11449 184.28 244.957 184.28 -11843.9 126.091 235.146 119.787 -13091.9 GPRESSURE: 2216600 693.616 147.61 150.393 -93.9884 435.241 90.0189 135.389 25.8892 -954.853 PRESSAVG: 2216600 655.899 37.7873 200.161 37.7873 487.317 144.016 192.399 136.703 -1124.29 GPRESSAVG: 2216600 651.67 37.9311 203.441 31.1521 481.442 156.059 185.063 136.891 -1118.36 ENERGY: 2216600 6539.2578 12076.2544 5042.6304 255.7519 -113540.6124 1230.4341 1.3538 0.0000 35141.7490 -53253.1809 307.8901 -88394.9299 -53069.7312 308.2418 -12128.2506 58.0011 454696.6484 6.3100 4.9164 SMD 2216700 -23.7012 -2.40157 -17.1241 0 -0 23.2818 PRESSURE: 2216700 -11284.2 -193.238 -53.2967 -193.238 -11884.6 -79.4945 -62.508 -77.3701 -13192.1 GPRESSURE: 2216700 933.19 -146.538 -71.9915 -158.868 573.15 143.029 50.917 9.52739 -1092.4 PRESSAVG: 2216700 621.602 -100.02 81.9471 -100.02 495.64 89.8985 71.1245 86.974 -1128.4 GPRESSAVG: 2216700 626.97 -98.3293 75.0311 -90.9042 493.342 87.3037 79.4951 93.8316 -1135.21 ENERGY: 2216700 6418.4020 12275.9453 5002.8332 233.4038 -113385.3182 1172.9442 1.1038 0.0000 34959.4017 -53321.2842 306.2925 -88280.6859 -53132.9875 308.5349 -12120.3144 137.9807 455572.5142 -3.7199 -4.9645 SMD 2216800 -23.2652 -2.45136 -17.4415 0 -0 45.2686 PRESSURE: 2216800 -11609.8 -372.082 366.685 -372.082 -12160.5 107.385 355.174 106.14 -13534.1 GPRESSURE: 2216800 499.223 -229.352 418.178 -373.366 33.3275 169.544 126.712 166.405 -1266.87 PRESSAVG: 2216800 715.811 -80.5563 167.384 -80.5563 484.994 123.446 156.073 124.036 -1166.28 GPRESSAVG: 2216800 712.11 -77.6794 163.476 -84.4025 484.059 126.16 146.991 112.171 -1157.47 ENERGY: 2216800 6538.2437 12183.7077 5007.9020 247.6480 -113406.2288 1057.8919 1.4318 0.0000 35007.0641 -53362.3395 306.7101 -88369.4036 -53173.6109 307.6963 -12434.8203 -244.7722 455867.8152 11.5088 12.8992 SMD 2216900 -23.308 -2.27225 -17.3922 0 -0 41.7739 PRESSURE: 2216900 -11347.2 94.7298 -243.286 94.7298 -11709.6 4.11032 -247.499 14.5229 -12960.8 GPRESSURE: 2216900 782.818 164.781 -200.225 -21.1235 544.239 -18.6623 -56.2388 -28.6423 -807.48 PRESSAVG: 2216900 661.818 -75.9762 -20.8065 -75.9762 407.818 132.514 -28.8799 138.754 -1176.08 GPRESSAVG: 2216900 670.261 -76.6153 -15.2288 -79.4907 400.258 117.643 -28.1208 142.045 -1182.35 ENERGY: 2216900 6460.1797 12220.8500 4981.2335 259.5360 -113324.2072 1186.9641 1.1205 0.0000 34819.2841 -53395.0392 305.0649 -88214.3234 -53211.1462 307.4909 -12005.8674 173.1924 455875.8071 -35.4807 -37.2758 SMD 2217000 -23.2177 -2.17389 -17.6239 0 -0 57.8008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2217000 -11657.1 -371.522 -31.6029 -371.522 -11737.1 -47.4089 -33.553 -52.7359 -12824.6 GPRESSURE: 2217000 834.222 -195.869 -53.372 -275.71 745.773 24.0613 -103.321 23.5508 -704.053 PRESSAVG: 2217000 550.595 -88.9127 16.1205 -88.9127 396.496 80.2871 16.8657 82.4692 -944.384 GPRESSAVG: 2217000 542.111 -81.5255 17.8378 -93.9757 408.073 84.0123 24.5551 82.9358 -943.746 TIMING: 2217000 CPU: 51583.3, 0.0234415/step Wall: 51583.3, 0.0234415/step, 24.6331 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2217000 6580.3588 12169.1177 4991.9556 242.5638 -113740.7714 1340.0173 0.8114 0.0000 35046.0419 -53369.9048 307.0516 -88415.9466 -53194.2587 307.6127 -12072.9395 291.9807 454829.6606 0.9026 2.1459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2217000 WRITING COORDINATES TO DCD FILE AT STEP 2217000 WRITING COORDINATES TO RESTART FILE AT STEP 2217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2217000 FINISHED WRITING RESTART VELOCITIES SMD 2217100 -23.2475 -2.16855 -18.1986 0 -0 97.6626 PRESSURE: 2217100 -12173.4 37.0063 -79.9878 37.0063 -11703.9 -133.629 -94.7944 -148.967 -12883.5 GPRESSURE: 2217100 525.066 15.5276 -36.7575 234.311 480.155 -35.276 -232.119 95.0921 -906.595 PRESSAVG: 2217100 530.674 -51.7381 71.0109 -51.7381 412.599 -9.43898 62.0491 -17.6288 -947.964 GPRESSAVG: 2217100 526.47 -60.9613 70.9919 -42.116 417.689 -5.06477 57.5711 -12.3462 -949.858 ENERGY: 2217100 6391.5376 12308.0838 5020.3910 216.4513 -113811.2401 1423.9220 3.1712 0.0000 35098.2579 -53349.4254 307.5091 -88447.6833 -53169.1664 308.4116 -12253.6360 32.8756 455057.2021 -1.5634 -1.8997 SMD 2217200 -23.1142 -2.10432 -18.1569 0 -0 94.6907 PRESSURE: 2217200 -11972.4 344.231 112.457 344.231 -11458.7 -128.238 96.5884 -142.06 -12707.2 GPRESSURE: 2217200 565.478 26.2001 177.062 178.471 607.07 -71.5017 -118.38 -30.6161 -708.748 PRESSAVG: 2217200 582.202 -23.3282 1.55998 -23.3282 371.749 45.4977 -13.8407 29.1626 -981.688 GPRESSAVG: 2217200 590.612 -23.4841 6.193 -24.7484 367.724 49.4423 -19.2602 21.5458 -980.851 ENERGY: 2217200 6465.2918 12215.5165 4991.0763 257.5806 -113662.7630 1066.3829 1.7043 0.0000 35357.9866 -53307.2240 309.7847 -88665.2106 -53112.5506 308.4744 -12046.1115 154.5999 454659.9583 -9.2455 -7.5049 SMD 2217300 -22.925 -2.10565 -18.0937 0 -0 90.2321 PRESSURE: 2217300 -11480.2 249.578 -66.9502 249.578 -11784.6 197.991 -91.2211 195.836 -13283.3 GPRESSURE: 2217300 677.742 72.348 -112.269 105.349 464.345 204.108 -156.794 164.754 -1179.94 PRESSAVG: 2217300 715.615 17.0295 -15.6698 17.0295 284.563 176.894 -36.3088 169.33 -959.437 GPRESSAVG: 2217300 707.954 21.3622 -28.5656 9.70452 290.264 168.262 -21.6074 163.976 -956.813 ENERGY: 2217300 6493.8971 12301.2692 4969.7549 242.1331 -113646.6817 1231.5743 1.0874 0.0000 35032.0835 -53374.8821 306.9293 -88406.9656 -53188.5098 308.7189 -12182.6808 -12.6168 454155.1290 13.5802 13.8018 SMD 2217400 -23.025 -2.10716 -17.636 0 -0 58.3603 PRESSURE: 2217400 -11207.3 -297.366 174.827 -297.366 -12465.7 448.666 151.406 443.215 -13232.4 GPRESSURE: 2217400 909.613 -114.262 114.309 64.4583 138.217 265.309 -21.5017 271.115 -830.77 PRESSAVG: 2217400 769.241 23.9419 51.3217 23.9419 326.143 157.691 28.7524 152.837 -1124.25 GPRESSAVG: 2217400 765.372 19.8251 64.0105 42.5371 322.38 167.451 16.2452 166.653 -1113.06 ENERGY: 2217400 6431.1258 12267.7135 5006.9369 228.6659 -113837.0679 1363.2723 1.1485 0.0000 35220.6317 -53317.5734 308.5813 -88538.2051 -53127.8705 309.0544 -12301.7816 72.3532 454574.9262 -9.6218 -8.4373 SMD 2217500 -23.464 -2.1489 -17.2075 0 -0 28.5219 PRESSURE: 2217500 -11530.2 -320.773 -27.7004 -320.773 -11801.7 400.458 -58.4681 387.006 -12804.8 GPRESSURE: 2217500 879.68 50.9343 1.27474 28.5321 880.581 264.696 87.2323 381.806 -399.85 PRESSAVG: 2217500 701.643 -11.6464 80.4785 -11.6464 328.699 226.28 51.4861 220.402 -1027.78 GPRESSAVG: 2217500 704.831 -9.76703 70.6775 -25.1187 326.529 220.643 61.1084 213.202 -1032.72 ENERGY: 2217500 6362.2374 12194.3802 5026.6618 253.2390 -113777.5201 1343.2051 2.4136 0.0000 35230.2590 -53365.1239 308.6656 -88595.3829 -53170.9451 308.5329 -12045.5529 453.4703 454576.1780 0.8551 -0.4527 SMD 2217600 -23.8508 -2.23919 -17.7775 0 -0 68.0543 PRESSURE: 2217600 -11900.6 -201.663 -176.054 -201.663 -12815.2 186.492 -201.772 176.032 -14045.7 GPRESSURE: 2217600 331.362 -246.11 -59.3675 -151.67 -327.604 160.311 -165.728 127.638 -1632.99 PRESSAVG: 2217600 618.246 -6.02952 -52.0611 -6.02952 310.241 62.5056 -79.0186 52.0795 -960.148 GPRESSAVG: 2217600 622.693 -17.1208 -44.7871 -10.7472 307.69 68.6318 -83.9447 63.5532 -962.557 ENERGY: 2217600 6423.0038 12235.4286 5041.5677 246.3690 -113486.9793 1109.8920 1.3664 0.0000 35055.9995 -53373.3523 307.1389 -88429.3518 -53184.9927 307.7815 -12920.4972 -543.0776 456278.3869 -10.5536 -10.7250 SMD 2217700 -24.0208 -2.33072 -18.1956 0 -0 97.0369 PRESSURE: 2217700 -11848.3 -136.909 -328.335 -136.909 -11662.8 231.905 -349.406 225.659 -12903.1 GPRESSURE: 2217700 681.641 69.9022 125.858 -157.57 877.738 147.277 174.923 391.065 -857.235 PRESSAVG: 2217700 593.73 -30.5956 -125.153 -30.5956 406.532 89.8238 -149.008 81.6172 -982.831 GPRESSAVG: 2217700 596.677 -25.3804 -125.614 -20.6194 411.229 86.5556 -145.996 76.2424 -996.301 ENERGY: 2217700 6310.5555 12246.4546 5046.8123 238.8809 -113910.3455 1270.4879 1.0169 0.0000 35393.0902 -53403.0473 310.0922 -88796.1375 -53213.9625 308.5079 -12138.0416 234.0480 454778.3832 5.8105 3.8683 SMD 2217800 -23.962 -2.17546 -18.1521 0 -0 93.9402 PRESSURE: 2217800 -11752.8 80.9002 -40.9564 80.9002 -11592.4 191.898 -66.7901 183.674 -12809.7 GPRESSURE: 2217800 764.953 -47.4314 155.451 62.481 599.292 30.0637 -47.8797 238.059 -661.669 PRESSAVG: 2217800 621.401 -78.5362 -22.2335 -78.5362 475.209 162.925 -45.9068 153.671 -1064.06 GPRESSAVG: 2217800 613.401 -78.2682 -18.4707 -78.971 464.159 162.016 -53.4358 152.748 -1055.04 ENERGY: 2217800 6363.2925 12285.4264 5052.1701 249.4257 -113584.1137 1217.1194 1.9023 0.0000 35014.4453 -53400.3318 306.7748 -88414.7772 -53214.0623 307.5739 -12051.6700 234.1919 455154.3810 10.8491 7.5052 SMD 2217900 -23.6675 -2.09545 -17.7936 0 -0 68.9616 PRESSURE: 2217900 -11914.6 129.287 -289.905 129.287 -12770.8 -209.101 -310.186 -212.151 -12887.7 GPRESSURE: 2217900 195.346 -62.8577 -233.703 -198.715 -239.143 -27.4312 -273.967 -197.955 -1278.84 PRESSAVG: 2217900 630.08 -6.25996 -75.0565 -6.25996 334.888 131.983 -94.5469 126.367 -993.141 GPRESSAVG: 2217900 637.659 -4.38399 -81.2175 -13.0411 341.239 133.708 -87.6797 122.82 -998.48 ENERGY: 2217900 6309.0166 12257.9725 5054.3003 254.6628 -113644.4794 1090.6691 1.5606 0.0000 35205.3480 -53470.9494 308.4474 -88676.2975 -53284.6484 307.9023 -12524.3589 -440.8783 455775.3428 -9.3913 -6.5274 SMD 2218000 -23.7411 -2.52028 -17.7251 0 -0 64.1365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2218000 -11595.9 20.1149 -114.933 20.1149 -12157.7 419.883 -138.111 421.101 -12986.6 GPRESSURE: 2218000 586.364 -140.463 -233.815 -60.7262 -36.3893 460.781 -139.77 337.245 -1129.5 PRESSAVG: 2218000 760.48 -110.243 -35.8919 -110.243 268.221 223.368 -57.9549 224.318 -1008.9 GPRESSAVG: 2218000 759.306 -109.591 -33.3904 -104.173 263.93 217.795 -63.4016 210.317 -1002.48 TIMING: 2218000 CPU: 51606.4, 0.0231254/step Wall: 51606.4, 0.0231254/step, 24.2945 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2218000 6380.9484 12324.5038 4992.4614 243.6415 -113978.2092 1307.9737 2.0401 0.0000 35233.3390 -53493.3012 308.6926 -88726.6403 -53304.1714 308.1387 -12246.7216 -193.1739 456041.8920 6.6018 6.9201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2218000 WRITING COORDINATES TO DCD FILE AT STEP 2218000 WRITING COORDINATES TO RESTART FILE AT STEP 2218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2218000 FINISHED WRITING RESTART VELOCITIES SMD 2218100 -23.661 -2.62697 -17.6386 0 -0 58.0584 PRESSURE: 2218100 -11698.7 -357.62 -131.843 -357.62 -12070.6 149.056 -149.303 145.979 -13275 GPRESSURE: 2218100 553.683 -115.079 45.999 -184.04 221.179 100.772 -32.5404 -32.525 -1196.33 PRESSAVG: 2218100 734.811 -172.114 -54.3918 -172.114 322.256 139.297 -71.6989 140.286 -1071.42 GPRESSAVG: 2218100 729.626 -167.409 -56.7014 -170.804 324.679 135.846 -64.2366 148.81 -1068.14 ENERGY: 2218100 6441.5868 12350.1075 5071.9562 265.7357 -113963.6506 1382.9216 1.0014 0.0000 34968.3634 -53481.9780 306.3711 -88450.3414 -53299.3008 308.7007 -12348.0967 -140.4907 455372.8338 -4.7846 -4.6133 SMD 2218200 -23.2254 -2.26712 -17.5377 0 -0 50.9739 PRESSURE: 2218200 -11244.9 325.864 56.3188 325.864 -11794.5 184.692 34.2875 180.341 -12468.1 GPRESSURE: 2218200 974.385 180.727 29.7246 216.093 586.693 187.851 127.757 25.6781 -700.216 PRESSAVG: 2218200 749.193 34.5498 86.5748 34.5498 294.774 132.378 67.2215 127.298 -1063.6 GPRESSAVG: 2218200 750.269 35.8057 93.7884 37.7289 298.755 144.373 69.5431 128.347 -1068.24 ENERGY: 2218200 6414.9278 12211.0802 5072.3550 249.2132 -113604.6654 1262.2412 0.9852 0.0000 34863.6439 -53530.2188 305.4536 -88393.8627 -53346.3248 307.2377 -11835.8430 286.9540 454377.9226 -6.5438 -6.4069 SMD 2218300 -23.4206 -1.71688 -17.5267 0 -0 50.1396 PRESSURE: 2218300 -11575.4 -24.7135 232.449 -24.7135 -12395.5 165.805 215.841 168.988 -12643.1 GPRESSURE: 2218300 487.278 -23.6042 279.78 -216.498 -7.83273 98.7929 216.167 52.8172 -772.96 PRESSAVG: 2218300 730.813 56.1387 52.476 56.1387 327.288 138.977 34.5183 139.016 -1054.94 GPRESSAVG: 2218300 732.673 59.2039 43.8501 49.1321 329.859 132.872 26.5528 143.73 -1056.36 ENERGY: 2218300 6331.2853 12276.0222 5024.2794 255.9137 -113480.9778 1056.2412 0.6521 0.0000 35076.1435 -53460.4405 307.3154 -88536.5840 -53273.9703 307.1730 -12204.6969 -97.8381 455015.6613 1.0521 2.0588 SMD 2218400 -23.842 -2.42424 -17.797 0 -0 68.8535 PRESSURE: 2218400 -11879.8 218.722 -208.062 218.722 -12325.2 2.63068 -215.895 3.2927 -13394.3 GPRESSURE: 2218400 365.052 -97.4419 -87.127 184.538 -70.3035 -113.133 -38.4818 -161.597 -1189.75 PRESSAVG: 2218400 782.651 35.0431 66.6997 35.0431 234.309 67.0287 54.0968 70.6835 -975.572 GPRESSAVG: 2218400 786.214 24.5737 68.2214 28.2924 231.617 54.3568 58.8362 68.6167 -974.147 ENERGY: 2218400 6522.4807 12170.1250 5020.6046 250.5925 -113792.5391 1300.8086 0.2633 0.0000 35088.8931 -53438.7712 307.4271 -88527.6643 -53258.5964 308.2580 -12533.1132 -298.3332 455656.9295 13.7959 14.5615 SMD 2218500 -23.7084 -2.89216 -18.0512 0 -0 86.4491 PRESSURE: 2218500 -10562 -117.223 145.571 -117.223 -12367.5 -44.626 139.786 -49.0698 -12715.6 GPRESSURE: 2218500 1437.99 -159.281 267.208 92.027 310.308 143.849 75.7948 48.5389 -542.958 PRESSAVG: 2218500 779.76 56.9654 99.6071 56.9654 305.306 65.9757 95.8236 63.7091 -1031.04 GPRESSAVG: 2218500 780.577 56.9899 105.73 66.6729 306.807 76.0609 91.1376 71.2221 -1028.31 ENERGY: 2218500 6337.6843 12231.1674 5002.9153 256.9081 -113868.7229 1432.5236 0.2087 0.0000 35107.2123 -53500.1031 307.5876 -88607.3154 -53318.7445 308.2233 -11881.6843 401.7800 454715.7293 18.0072 19.6919 SMD 2218600 -23.6882 -2.70705 -17.8343 0 -0 71.3086 PRESSURE: 2218600 -11859 64.325 -72.901 64.325 -12778.9 -29.1326 -75.2333 -40.5799 -13674.3 GPRESSURE: 2218600 317.759 0.641399 -80.946 104.085 -55.9685 -8.74296 -126.99 -8.52844 -1436.29 PRESSAVG: 2218600 887.874 23.7927 73.189 23.7927 267.896 60.0929 72.6302 55.4488 -1214.94 GPRESSAVG: 2218600 885.158 28.1903 75.4498 30.6508 274.504 72.1235 63.4994 39.0477 -1214.23 ENERGY: 2218600 6465.3265 12132.0568 5032.8609 248.9792 -113362.9371 952.5698 0.7528 0.0000 35121.6921 -53408.6990 307.7144 -88530.3911 -53224.2154 307.2129 -12770.7249 -391.5006 455867.9497 -19.7231 -18.1886 SMD 2218700 -23.7057 -2.61608 -17.8257 0 -0 70.6412 PRESSURE: 2218700 -11844.1 184.799 -112.428 184.799 -11809.1 -116.457 -111.376 -128.899 -13377 GPRESSURE: 2218700 386.599 308.313 106.258 74.6386 587.09 95.2845 22.0715 -83.7129 -1211.73 PRESSAVG: 2218700 746.311 50.0422 109.429 50.0422 328.8 17.0455 106.763 2.55608 -1086.8 GPRESSAVG: 2218700 745.5 57.0914 114.978 42.6224 322.377 0.269061 107.929 12.8864 -1090.18 ENERGY: 2218700 6356.5188 12361.5860 5027.6076 248.6049 -113381.9868 1002.6866 0.5630 0.0000 35000.5462 -53383.8737 306.6530 -88384.4198 -53199.5781 307.8852 -12343.3974 -79.3472 455292.4842 -3.8958 -7.4354 SMD 2218800 -23.6608 -2.57114 -17.7281 0 -0 63.7886 PRESSURE: 2218800 -11995.2 -44.4655 43.0971 -44.4655 -12511.5 -54.7147 41.0866 -54.6161 -13687.5 GPRESSURE: 2218800 347.016 -12.3969 136.345 64.9682 123.274 151.419 243.989 90.8515 -1404.51 PRESSAVG: 2218800 732.808 36.9679 99.741 36.9679 489.091 28.5875 100.182 26.2518 -1176.65 GPRESSAVG: 2218800 732.798 37.4414 84.242 29.1671 492.972 28.6815 109.645 28.9243 -1177.55 ENERGY: 2218800 6314.7649 12226.2640 5021.5012 238.6606 -113402.2486 1057.8011 0.3399 0.0000 35076.3520 -53466.5651 307.3172 -88542.9170 -53281.8375 308.4304 -12731.4073 -311.4052 455787.7965 15.0836 16.0732 SMD 2218900 -23.2349 -2.43648 -17.7661 0 -0 66.359 PRESSURE: 2218900 -11673.3 -114.154 -331.58 -114.154 -11710.1 -214.201 -340.352 -205.959 -13776 GPRESSURE: 2218900 762.475 35.4333 -103.375 -95.2988 604.726 -8.01801 2.01305 -102.906 -1161.1 PRESSAVG: 2218900 703.768 44.074 99.6653 44.074 566.799 102.761 94.831 106.084 -1208.64 GPRESSAVG: 2218900 712.664 35.0417 97.903 46.5934 565.048 109.438 99.9046 108.683 -1205.39 ENERGY: 2218900 6384.6226 12117.1192 5021.3396 264.0236 -113618.2872 1280.9756 1.1256 0.0000 35138.4004 -53410.6805 307.8608 -88549.0809 -53232.0996 307.7478 -12386.4505 68.6999 456021.9866 20.6419 24.1086 SMD 2219000 -22.9461 -1.68629 -17.8652 0 -0 73.1767 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2219000 -11196 -78.1069 192.946 -78.1069 -11516.9 -33.099 176.212 -23.9643 -13243.3 GPRESSURE: 2219000 1055.02 -39.2406 333.895 11.5407 1106.69 -11.1805 339.703 57.5589 -582.097 PRESSAVG: 2219000 653.818 -37.6102 85.4623 -37.6102 480.055 86.9707 73.0215 96.2964 -1068.31 GPRESSAVG: 2219000 650.089 -43.029 92.51 -24.948 475.133 89.1524 63.7111 93.2076 -1069.25 TIMING: 2219000 CPU: 51629.5, 0.0231226/step Wall: 51629.5, 0.0231226/step, 24.2852 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2219000 6305.1678 12293.1875 5001.8685 251.2726 -114249.4147 1669.6780 1.0012 0.0000 35376.1210 -53351.1182 309.9436 -88727.2391 -53173.6803 308.1199 -11985.3676 526.5396 454716.9606 21.8556 18.6571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2219000 WRITING COORDINATES TO DCD FILE AT STEP 2219000 WRITING COORDINATES TO RESTART FILE AT STEP 2219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2219000 FINISHED WRITING RESTART VELOCITIES SMD 2219100 -23.7068 -1.79642 -18.1272 0 -0 91.3107 PRESSURE: 2219100 -12078.2 -61.0449 168.142 -61.0449 -12572.1 150.409 153.286 156.235 -13494.2 GPRESSURE: 2219100 286.763 -90.6927 247.837 28.6605 -163.723 116.914 92.8995 217.583 -1059.15 PRESSAVG: 2219100 801.363 -67.7169 97.8417 -67.7169 381.39 69.9097 81.9841 75.8331 -1258.34 GPRESSAVG: 2219100 793.771 -63.7318 96.4903 -77.6746 383.774 67.8199 73.1092 81.0204 -1260.1 ENERGY: 2219100 6398.3870 12224.7739 5040.0046 241.4981 -113563.8112 1137.7024 0.4816 0.0000 35163.0172 -53357.9464 308.0765 -88520.9636 -53169.8897 307.8838 -12714.8576 -312.0366 455412.0208 -25.1961 -27.5177 SMD 2219200 -24.0475 -2.57224 -17.9116 0 -0 76.2618 PRESSURE: 2219200 -11800.5 -115.491 -93.558 -115.491 -12025.8 109.824 -105.087 112.868 -13359.4 GPRESSURE: 2219200 899.616 -148.384 16.8606 -229.367 382.459 190.069 -66.1008 254.784 -891.829 PRESSAVG: 2219200 666.027 -50.7875 138.072 -50.7875 444.916 145.133 126.845 149.517 -1039.72 GPRESSAVG: 2219200 669.917 -50.2858 142.516 -52.5375 444.142 144.389 138.201 138.045 -1039.06 ENERGY: 2219200 6390.0390 12268.2794 4997.4320 245.1871 -113727.2295 1329.4480 0.5249 0.0000 35048.9752 -53447.3439 307.0773 -88496.3190 -53259.2252 308.4451 -12395.2559 130.0818 454233.9745 23.7396 24.9995 SMD 2219300 -24.0399 -2.89434 -17.8021 0 -0 68.5848 PRESSURE: 2219300 -11393.2 -4.83181 522.364 -4.83181 -11734.7 395.48 513.496 404.243 -13379.5 GPRESSURE: 2219300 959.84 -41.6258 368.711 -190.666 570.921 469.347 376.328 336.049 -1161.08 PRESSAVG: 2219300 759.741 -37.4629 61.4564 -37.4629 501.959 138.917 51.6827 141.861 -1151.48 GPRESSAVG: 2219300 751.895 -41.4596 63.0772 -28.114 496.983 136.573 46.3163 133.868 -1152.43 ENERGY: 2219300 6367.2790 12201.3317 4990.5539 269.1294 -113618.4158 1171.4438 0.2754 0.0000 35114.9463 -53503.4562 307.6553 -88618.4026 -53317.0238 307.0781 -12169.1494 123.2256 455154.7971 36.7409 32.1481 SMD 2219400 -23.9761 -2.95026 -17.2943 0 -0 33.2342 PRESSURE: 2219400 -10911.3 440.655 218.526 440.655 -11837 -172.609 217.845 -159.034 -13076.9 GPRESSURE: 2219400 906.742 284.22 88.1286 345.533 335.829 -79.4659 95.5438 -107.091 -875.138 PRESSAVG: 2219400 707.634 -16.0353 122.232 -16.0353 310.877 25.2884 116.239 36.8084 -1166.88 GPRESSAVG: 2219400 703.895 -16.341 114.705 -22.6688 313.63 27.309 123.35 49.1591 -1169.04 ENERGY: 2219400 6359.3533 12150.2755 4989.1169 238.0908 -113701.1740 1295.7447 0.3729 0.0000 35202.7417 -53465.4782 308.4245 -88668.2199 -53274.7735 307.4052 -11941.7194 122.4777 455253.8375 -49.4569 -50.5056 SMD 2219500 -23.6814 -2.96067 -16.9369 0 -0 8.33373 PRESSURE: 2219500 -11477.1 133.881 466.791 133.881 -11356.7 -3.81764 482.895 5.09257 -13067.2 GPRESSURE: 2219500 450.323 11.8612 443.472 200.096 463.091 -167.283 301.564 77.104 -858.923 PRESSAVG: 2219500 676.692 29.4986 88.8639 29.4986 351.91 38.5547 97.798 52.4499 -1032.22 GPRESSAVG: 2219500 685.631 34.2143 96.6653 28.1679 356.305 34.1679 86.767 51.2496 -1032.75 ENERGY: 2219500 6386.8336 12248.4631 4985.6997 240.4360 -113573.2165 1104.3842 0.7268 0.0000 35213.8365 -53392.8365 308.5217 -88606.6730 -53211.9414 308.3839 -11967.0085 18.1636 454672.6137 -1.2067 3.0607 SMD 2219600 -23.4732 -2.73313 -16.7482 0 0 -4.84997 PRESSURE: 2219600 -11677.6 254.858 -182.558 254.858 -11855.8 -6.63698 -173.365 3.42283 -13456.4 GPRESSURE: 2219600 247.045 214.295 8.61143 73.4143 404.143 -2.57397 -46.4648 133.378 -1125.33 PRESSAVG: 2219600 658.227 65.0093 29.2062 65.0093 410.876 47.0456 40.8058 55.7507 -1030.01 GPRESSAVG: 2219600 649.297 71.2558 26.6468 68.8415 413.981 53.3035 47.3763 60.5804 -1019.69 ENERGY: 2219600 6443.3067 12232.2760 5080.9489 248.6447 -113592.5618 1119.5093 0.5475 0.0000 35084.2769 -53383.0519 307.3866 -88467.3287 -53201.7167 308.1293 -12329.9136 -158.0464 455065.9306 13.0323 14.5297 SMD 2219700 -23.4851 -2.42004 -16.7797 0 0 -2.73139 PRESSURE: 2219700 -11482.4 -56.1442 128.598 -56.1442 -11760.5 204.073 130.948 221.45 -13508.9 GPRESSURE: 2219700 558.099 36.3694 151.543 -10.4069 549.215 166.556 472.314 335.334 -1140.34 PRESSAVG: 2219700 660.54 73.2857 12.6236 73.2857 557.782 22.1374 17.4291 36.409 -1250.02 GPRESSAVG: 2219700 672.583 70.0049 -1.54794 71.4497 560.532 19.7836 33.7738 33.6477 -1256.73 ENERGY: 2219700 6410.3667 12301.1056 4971.4931 247.8876 -113499.1180 1082.1294 0.8014 0.0000 35128.3640 -53356.9702 307.7729 -88485.3343 -53169.4240 308.2915 -12250.5544 -11.0079 454955.4264 -10.5651 -7.8723 SMD 2219800 -23.5009 -2.63015 -17.1207 0 -0 20.8901 PRESSURE: 2219800 -11366 80.7764 67.1758 80.7764 -12371.7 284.756 68.1689 298.329 -13418.1 GPRESSURE: 2219800 752.449 102.293 52.6475 124.587 85.3808 175.569 193.291 358.557 -1156.84 PRESSAVG: 2219800 706.875 -9.30494 19.7052 -9.30494 493.66 81.0571 21.1426 97.3261 -1162.55 GPRESSAVG: 2219800 705.083 -10.5501 30.7516 -3.99522 489.422 73.655 4.66222 96.9508 -1160.67 ENERGY: 2219800 6525.6608 12186.0758 5015.5251 238.0339 -113438.1885 969.5682 0.4677 0.0000 35094.7666 -53408.0904 307.4785 -88502.8570 -53227.8067 307.7805 -12385.2756 -106.3363 454478.8382 12.6604 11.2789 SMD 2219900 -23.7672 -2.64547 -17.1527 0 -0 23.0445 PRESSURE: 2219900 -11987.3 57.9159 -125.376 57.9159 -12183.5 198.44 -123.813 200.977 -13731.3 GPRESSURE: 2219900 189.813 79.9234 151.743 1.69803 403.854 371.09 46.7826 126.259 -1290.51 PRESSAVG: 2219900 628.845 20.3378 -35.674 20.3378 477.996 112.263 -36.5214 119.952 -1141.41 GPRESSAVG: 2219900 622.929 16.9351 -28.1126 15.1981 479.317 115.524 -24.6561 117.348 -1140.37 ENERGY: 2219900 6523.9130 12194.7851 4977.1185 253.1068 -113771.7466 1187.6498 0.2064 0.0000 35199.5595 -53435.4076 308.3966 -88634.9671 -53255.0378 308.4807 -12634.0215 -232.2811 453917.1649 -11.5247 -12.7087 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2220000 -24.4511 -2.95912 -17.3627 0 -0 37.5692 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2220000 -11623.5 234.086 100.303 234.086 -11552.8 320.523 117.692 317.983 -13072.3 GPRESSURE: 2220000 557.466 -139.476 152.859 -105.507 674.317 250.399 277.321 268.781 -1035.55 PRESSAVG: 2220000 748.271 120.981 52.1139 120.981 363.426 162.155 60.2287 161.473 -1090.17 GPRESSAVG: 2220000 757.277 121.373 45.7158 110.46 358.057 169.894 52.6323 164.603 -1097.23 TIMING: 2220000 CPU: 51654.5, 0.0249273/step Wall: 51654.5, 0.0249273/step, 26.1736 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220000 6381.0737 12291.4634 5040.4077 261.0801 -113316.6727 955.9341 0.8704 0.0000 34957.4372 -53428.4060 306.2753 -88385.8432 -53245.9556 308.3353 -12082.8587 65.4127 455696.0377 7.1748 6.0345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2220000 WRITING COORDINATES TO DCD FILE AT STEP 2220000 WRITING COORDINATES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART VELOCITIES SMD 2220100 -24.7887 -3.10947 -16.9791 0 -0 10.8465 PRESSURE: 2220100 -11774 730.855 -23.3362 730.855 -12232.9 325.625 -13.5177 327.627 -13122.8 GPRESSURE: 2220100 742.829 331.611 87.0126 288.905 506.986 268.193 -13.4546 249.902 -834.242 PRESSAVG: 2220100 636.25 169.585 48.4707 169.585 436.31 100.519 64.6807 99.1405 -1108.55 GPRESSAVG: 2220100 632.3 165.572 46.3831 187.162 436.764 97.7296 57.1722 106.236 -1106.78 ENERGY: 2220100 6517.9882 12244.5097 4969.4386 254.5070 -113967.3496 1438.0044 0.6269 0.0000 35044.7217 -53497.5530 307.0401 -88542.2747 -53319.0009 308.2586 -12376.5664 138.5242 454631.9013 -11.9964 -12.5712 SMD 2220200 -24.8323 -3.03784 -16.906 0 -0 5.69448 PRESSURE: 2220200 -11802.7 175.889 -22.5553 175.889 -12430.1 345.581 -12.4109 337.48 -13544.7 GPRESSURE: 2220200 437.143 70.4856 24.7462 0.0457664 99.1611 223.736 89.3029 265.989 -1393.37 PRESSAVG: 2220200 677.169 192.734 87.7369 192.734 471.124 111.963 97.4884 107.73 -1190.49 GPRESSAVG: 2220200 677.609 200.384 79.0993 192.947 463.288 105.905 104.154 101.956 -1187.79 ENERGY: 2220200 6463.1121 12284.2393 4997.5283 228.4075 -113770.3937 1274.9992 0.9496 0.0000 35000.6569 -53520.5008 306.6540 -88521.1577 -53338.3718 307.6900 -12592.5346 -285.6902 455966.0066 -14.0668 -15.6309 LDB: ============= START OF LOAD BALANCING ============== 51703.5 LDB: ============== END OF LOAD BALANCING =============== 51703.5 SMD 2220300 -24.5321 -2.69447 -17.2749 0 -0 31.2583 PRESSURE: 2220300 -11497.3 345.143 40.308 345.143 -12274.1 198.373 39.7654 184.187 -13317.9 GPRESSURE: 2220300 411.273 235.726 74.9856 266.739 -100.155 224.251 101.803 391.662 -1222.94 PRESSAVG: 2220300 723.852 64.5802 56.2964 64.5802 363.829 41.3385 65.7663 26.8464 -1013.69 GPRESSAVG: 2220300 727.208 65.4329 63.0106 52.3325 372.533 47.9793 58.2201 19.9457 -1021.8 ENERGY: 2220300 6402.8437 12292.3396 5039.3615 243.9355 -113768.8347 1204.7416 1.1894 0.0000 35117.6013 -53466.8222 307.6786 -88584.4235 -53276.9530 308.4654 -12363.1077 -303.9392 455748.7391 24.6643 25.9798 LDB: ============= START OF LOAD BALANCING ============== 51705.8 LDB: TIME 51705.8 LOAD: AVG 1.5454 MAX 1.58921 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26128 LDB: TIME 51705.8 LOAD: AVG 1.5454 MAX 1.58921 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26128 LDB: ============== END OF LOAD BALANCING =============== 51705.8 SMD 2220400 -24.5622 -3.06538 -17.2282 0 -0 27.9467 PRESSURE: 2220400 -10958 -87.4975 29.9043 -87.4975 -11687.1 202.154 22.3034 181.582 -12595.4 GPRESSURE: 2220400 1204.6 -125.646 -29.5351 -2.60135 804.132 48.3379 -56.1532 312.93 -551.982 PRESSAVG: 2220400 633.044 114.049 62.0709 114.049 405.676 83.1192 57.2617 64.2761 -1055.95 GPRESSAVG: 2220400 622.297 118.493 72.705 122.287 406.059 75.4129 57.9145 70.5752 -1041.65 ENERGY: 2220400 6289.1321 12348.2204 5032.9711 263.3230 -113826.7630 1418.9020 2.2180 0.0000 35024.6514 -53447.3451 306.8642 -88471.9964 -53258.5555 308.3772 -11746.8298 485.5845 454748.5609 -5.7424 -4.4306 SMD 2220500 -24.8475 -3.06403 -16.9369 0 -0 7.63264 PRESSURE: 2220500 -11114.7 -359.053 69.3768 -359.053 -11732.6 -87.5795 70.1118 -96.4151 -13118.8 GPRESSURE: 2220500 980.388 -444.165 122.596 -384.562 468.736 -26.3402 -8.62637 41.8788 -1008.06 PRESSAVG: 2220500 634.243 -49.9921 80.6084 -49.9921 460.387 55.5139 75.9481 39.4915 -996.15 GPRESSAVG: 2220500 642.228 -62.0678 70.6542 -46.0014 459.012 63.4138 76.8821 46.582 -1005.11 ENERGY: 2220500 6304.4460 12408.7189 4972.3266 246.9333 -113553.2421 1166.2035 1.0530 0.0000 35075.3238 -53378.2370 307.3082 -88453.5609 -53195.9014 308.2564 -11988.6672 147.0199 455009.7636 32.8267 32.0428 SMD 2220600 -24.7121 -2.99893 -16.7505 0 0 -5.38421 PRESSURE: 2220600 -11476.2 331.591 241.372 331.591 -11631.4 148.01 250.952 147.073 -13539.4 GPRESSURE: 2220600 916.111 201.882 284.76 112.191 644.826 22.4728 159.634 73.1271 -1068.66 PRESSAVG: 2220600 685.637 42.4594 100.267 42.4594 466.682 -93.6097 108.108 -99.8513 -1145.52 GPRESSAVG: 2220600 691.586 37.8798 104.401 30.3253 466.123 -96.6993 105.16 -111.041 -1137.65 ENERGY: 2220600 6391.1924 12230.8671 4952.9369 266.2949 -113728.8729 1255.5393 1.0294 0.0000 35202.7269 -53428.2860 308.4244 -88631.0129 -53246.5701 308.0039 -12215.6637 164.0911 454993.4225 2.2646 6.6863 SMD 2220700 -24.025 -2.83091 -16.9262 0 -0 6.75475 PRESSURE: 2220700 -12120 -275.348 -155.49 -275.348 -12003 -17.8035 -142.838 -24.1031 -13336 GPRESSURE: 2220700 231.634 -72.1695 52.88 -178.944 251.217 -10.4819 171.508 -10.8598 -1159.52 PRESSAVG: 2220700 614.766 58.5896 103.147 58.5896 517.33 194.276 113.028 190.701 -974.396 GPRESSAVG: 2220700 616.041 69.7847 97.8143 55.9364 512.686 195.284 123.26 183.441 -992.218 ENERGY: 2220700 6396.2466 12180.1931 5019.5010 235.8050 -113376.6494 1096.0189 0.9751 0.0000 35027.0346 -53420.8751 306.8851 -88447.9097 -53233.3789 308.1528 -12486.3217 -225.5559 455100.9540 52.5668 45.5030 SMD 2220800 -23.8485 -3.25543 -16.9541 0 -0 8.62572 PRESSURE: 2220800 -12028.4 589.208 -125.587 589.208 -11229.1 233.828 -130.086 217.824 -13097.7 GPRESSURE: 2220800 682.199 360.758 -87.0532 545.051 974.691 195.317 84.5427 194.506 -601.159 PRESSAVG: 2220800 505.114 103.062 107.8 103.062 631.536 187.061 111.874 173.577 -1113.26 GPRESSAVG: 2220800 498.353 98.3815 115.665 114.244 633.586 190.827 106.605 175.656 -1102.18 ENERGY: 2220800 6363.0902 12305.2334 4971.3549 270.0004 -113685.0647 1293.0660 0.9247 0.0000 34892.7945 -53588.6006 305.7090 -88481.3951 -53405.5490 307.9114 -12118.3799 351.9102 453578.7315 7.7978 9.9183 SMD 2220900 -23.9416 -3.02147 -17.1976 0 -0 25.4704 PRESSURE: 2220900 -12149.7 2.23191 151.667 2.23191 -11861.3 -72.7558 144.948 -85.4789 -13044.5 GPRESSURE: 2220900 246.61 -19.8709 143.888 -164.251 226.116 -43.9399 87.3874 -114.576 -1037.01 PRESSAVG: 2220900 485.938 64.6243 110.894 64.6243 523.731 120.87 104.041 105.222 -1038.96 GPRESSAVG: 2220900 477.767 68.7848 102.493 60.5325 527.183 110.87 102.695 107.08 -1029.23 ENERGY: 2220900 6331.1129 12215.4305 5018.1332 261.5186 -113449.4718 981.1702 0.8132 0.0000 34974.9445 -53666.3487 306.4287 -88641.2932 -53485.3601 307.0347 -12351.8390 -188.0941 454535.1989 -9.7651 -8.0948 SMD 2221000 -24.1392 -3.5487 -17.1313 0 -0 20.794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2221000 -11936.8 -322.41 -20.4656 -322.41 -11804.4 130.793 -25.9369 123.119 -13379.7 GPRESSURE: 2221000 522.763 -79.5638 -78.1476 -422.713 351.77 -23.7174 23.5521 75.9763 -1234.38 PRESSAVG: 2221000 446.737 2.6614 94.1172 2.6614 559.855 73.5041 89.6323 63.4421 -1039.88 GPRESSAVG: 2221000 450.222 -9.48542 93.9002 12.6121 560.249 74.9981 89.739 68.161 -1041.21 TIMING: 2221000 CPU: 51677.6, 0.0231595/step Wall: 51677.6, 0.0231595/step, 24.311 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2221000 6267.8017 12149.5745 4960.1615 239.5612 -113587.8704 1110.8982 0.6584 0.0000 35258.6208 -53600.5942 308.9141 -88859.2149 -53410.3644 307.5552 -12373.6515 -119.9477 454837.1967 -11.0945 -10.2475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2221000 WRITING COORDINATES TO DCD FILE AT STEP 2221000 WRITING COORDINATES TO RESTART FILE AT STEP 2221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2221000 FINISHED WRITING RESTART VELOCITIES SMD 2221100 -24.3897 -3.14402 -16.8807 0 -0 3.31493 PRESSURE: 2221100 -11820.2 92.1436 12.8836 92.1436 -12042.1 -62.6461 6.09138 -80.0369 -12417.5 GPRESSURE: 2221100 615.276 28.6079 -51.638 -44.6111 463.666 -132.965 -29.3727 110.902 -482.462 PRESSAVG: 2221100 506.932 33.2387 41.2336 33.2387 467.111 28.5567 32.9733 15.414 -1018.65 GPRESSAVG: 2221100 511.062 35.1704 34.7833 25.4249 465.519 29.701 37.6839 12.5297 -1025.92 ENERGY: 2221100 6452.7932 12246.4924 4982.3239 240.3306 -113774.9492 1339.0189 1.0124 0.0000 34830.9840 -53681.9937 305.1674 -88512.9777 -53498.2542 306.9450 -12093.2580 198.8267 453790.5547 -14.8691 -16.4467 SMD 2221200 -24.653 -2.75889 -17.0895 0 -0 17.7545 PRESSURE: 2221200 -12019.2 303.674 -349.161 303.674 -11858.7 -66.2117 -360.272 -76.2835 -13481 GPRESSURE: 2221200 189.307 147.192 -308.817 202.897 178.188 19.1291 -274.065 112.175 -1302.54 PRESSAVG: 2221200 490.281 60.6338 80.84 60.6338 455.252 44.7956 70.5763 28.6028 -923.766 GPRESSAVG: 2221200 489.998 62.7879 94.0044 59.9309 453.16 45.5004 67.4407 34.7394 -927.843 ENERGY: 2221200 6326.2658 12284.2247 4971.2889 265.4876 -113760.4332 1227.2996 1.0089 0.0000 35085.4559 -53599.4019 307.3969 -88684.8577 -53419.2190 307.1452 -12452.9614 -311.6805 454347.7629 7.2556 5.1053 SMD 2221300 -24.5972 -2.39986 -16.9986 0 -0 11.3664 PRESSURE: 2221300 -11023.7 306.471 138.165 306.471 -11469.5 38.0741 135.056 29.1333 -13217.2 GPRESSURE: 2221300 781.138 247.066 263.553 124.896 707.822 -16.6551 216.708 56.6467 -909.778 PRESSAVG: 2221300 536.879 60.5592 38.903 60.5592 413.612 37.493 36.7659 26.574 -970.087 GPRESSAVG: 2221300 527.093 58.9705 42.6644 59.0921 417.196 37.3488 31.8461 21.2122 -954.068 ENERGY: 2221300 6404.6649 12267.2059 5016.8648 227.1373 -113643.3265 1105.3039 1.0683 0.0000 34958.3716 -53662.7098 306.2835 -88621.0814 -53488.6377 307.8117 -11903.4808 193.0608 453781.5579 -6.5320 -3.2596 SMD 2221400 -24.4533 -2.35911 -17.6862 0 -0 59.0677 PRESSURE: 2221400 -11829.4 -84.3135 -217.029 -84.3135 -11956.9 -54.0915 -224.295 -66.5264 -13413.7 GPRESSURE: 2221400 544.984 -120.003 -185.43 -154.46 368.176 -90.12 -146.658 11.0487 -1023.66 PRESSAVG: 2221400 523.281 67.882 90.6193 67.882 470.926 60.4721 84.6097 49.228 -978.995 GPRESSAVG: 2221400 534.201 66.7906 84.3505 73.4896 473.752 58.8373 95.0365 51.8411 -989.265 ENERGY: 2221400 6385.0267 12119.1165 4931.6914 252.3149 -113855.5675 1348.7120 1.3418 0.0000 35117.7160 -53699.6482 307.6796 -88817.3642 -53510.1050 307.9953 -12399.9988 -36.8342 453867.1631 5.0707 6.2295 SMD 2221500 -24.4194 -2.09809 -17.7843 0 -0 65.8195 PRESSURE: 2221500 -11430.6 324.34 329.505 324.34 -11952.7 -28.9692 330.188 -48.7892 -13150.8 GPRESSURE: 2221500 753.67 173.01 41.0917 163.645 402.204 98.7033 202.791 141.935 -921.345 PRESSAVG: 2221500 464.19 69.8358 108.184 69.8358 516.062 168.183 105.386 150.358 -1004.24 GPRESSAVG: 2221500 470.293 80.1119 111.411 70.3064 516.586 184.724 101.033 147.447 -1012.06 ENERGY: 2221500 6420.5720 12325.0846 4977.1309 255.9387 -113728.0554 1352.4979 1.1921 0.0000 34723.6380 -53672.0013 304.2269 -88395.6393 -53489.1362 306.7676 -12178.0564 78.1762 455257.5909 -7.9959 -8.3925 SMD 2221600 -24.2826 -2.10392 -17.7218 0 -0 61.4038 PRESSURE: 2221600 -12116.1 654.114 489.069 654.114 -12084.9 75.8381 498.106 51.3611 -13392.9 GPRESSURE: 2221600 316.484 354.87 426.448 297.408 471.2 198.426 368.827 46.9608 -931.432 PRESSAVG: 2221600 619.381 166.677 48.03 166.677 500.282 119.536 60.7482 92.0391 -1109.15 GPRESSAVG: 2221600 609.294 166.925 46.45 155.628 506.077 109.555 61.4462 100.336 -1099.96 ENERGY: 2221600 6412.9163 12320.8047 5055.8534 231.4924 -113798.9733 1310.8153 1.7987 0.0000 34863.1477 -53602.1447 305.4492 -88465.2924 -53414.7610 306.9331 -12531.2897 -47.9160 455219.4906 3.5032 5.1364 SMD 2221700 -23.3543 -2.44783 -17.618 0 -0 54.1237 PRESSURE: 2221700 -11896.4 211.41 -53.1479 211.41 -11949.2 235.355 -51.4179 216 -13207.5 GPRESSURE: 2221700 646.719 94.0419 270.602 5.01867 594.442 273.607 92.396 204.23 -921.104 PRESSAVG: 2221700 477.073 85.818 21.8396 85.818 461.428 134.762 26.0714 110.731 -1042.61 GPRESSAVG: 2221700 478.205 89.7444 27.9699 95.2142 453.241 128.621 33.2525 112.632 -1038.12 ENERGY: 2221700 6358.6008 12248.7499 5033.6382 237.4371 -113571.6152 1215.7567 0.9330 0.0000 34943.2653 -53533.2343 306.1512 -88476.4995 -53350.6252 306.8172 -12351.0501 106.6856 454538.0440 -34.7043 -35.5580 SMD 2221800 -22.9271 -2.80787 -17.3617 0 -0 36.2444 PRESSURE: 2221800 -11880.8 124.46 -1.84429 124.46 -11697.4 -130.7 9.07148 -162.416 -13337.6 GPRESSURE: 2221800 715.197 51.1943 33.699 130.405 890.663 -14.6892 110.89 32.5816 -1139.21 PRESSAVG: 2221800 568.733 24.2506 69.7962 24.2506 555.429 29.1182 74.8297 4.80185 -1069.23 GPRESSAVG: 2221800 565.783 19.1437 59.9752 27.7688 545.049 35.1176 72.8782 -4.07689 -1075.37 ENERGY: 2221800 6311.7657 12282.3280 5007.0138 239.5581 -114028.7364 1467.3524 2.6440 0.0000 35185.1113 -53532.9629 308.2701 -88718.0742 -53347.6202 308.1792 -12305.2513 155.5512 454147.4840 18.3107 11.8220 SMD 2221900 -22.9875 -3.01899 -17.5277 0 -0 47.7099 PRESSURE: 2221900 -11826.8 -60.6913 10.082 -60.6913 -11587.5 86.8777 17.2127 62.5322 -13062.2 GPRESSURE: 2221900 638.007 72.9297 113.86 -3.02629 737 124.887 -29.8459 55.6952 -739.457 PRESSAVG: 2221900 664.42 -5.1419 151.013 -5.1419 494.466 50.8201 160.915 24.3547 -1119.35 GPRESSAVG: 2221900 660.004 -6.51976 159.972 -14.2178 499.419 53.0248 152.928 29.2475 -1117.27 ENERGY: 2221900 6357.0029 12307.6935 4995.6200 254.8975 -113835.2419 1359.0308 1.7390 0.0000 34995.3068 -53563.9515 306.6071 -88559.2582 -53383.0571 308.6031 -12158.8428 211.8503 453843.5177 13.1787 14.0499 SMD 2222000 -23.3031 -2.66628 -17.6529 0 -0 56.339 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2222000 -11805.1 -71.4905 196.335 -71.4905 -11767.4 -358.821 208.359 -388.014 -13425 GPRESSURE: 2222000 490.925 45.064 356.928 -147.279 437.327 -112.948 242.83 -1.72234 -1140.77 PRESSAVG: 2222000 594.375 -65.8521 70.2954 -65.8521 479.903 -146.868 78.1218 -169.946 -1100.39 GPRESSAVG: 2222000 598.288 -59.778 57.7812 -57.0812 480.694 -139.297 81.5605 -171.735 -1107.18 TIMING: 2222000 CPU: 51700.8, 0.0231787/step Wall: 51700.8, 0.0231787/step, 24.3248 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2222000 6372.8341 12312.2522 5031.0892 254.7453 -113746.0933 1122.8416 2.5852 0.0000 35175.5135 -53474.2322 308.1860 -88649.7457 -53294.9967 308.6073 -12332.4776 -70.8398 453370.7291 -8.7041 -9.3981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2222000 WRITING COORDINATES TO DCD FILE AT STEP 2222000 WRITING COORDINATES TO RESTART FILE AT STEP 2222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2222000 FINISHED WRITING RESTART VELOCITIES SMD 2222100 -23.7092 -2.12718 -17.7477 0 -0 62.8609 PRESSURE: 2222100 -11581.4 90.3925 98.3329 90.3925 -11212.4 -51.2292 104.596 -78.3536 -13292 GPRESSURE: 2222100 753.319 29.8719 113.518 95.6631 856.848 -47.6766 29.5653 88.5696 -1208.46 PRESSAVG: 2222100 517.165 36.2993 36.5735 36.2993 516.193 -50.0081 44.9515 -78.8311 -1048.53 GPRESSAVG: 2222100 524.012 31.8441 44.8366 24.6268 509.145 -53.0784 47.1748 -74.753 -1049.95 ENERGY: 2222100 6417.3752 12263.4901 5029.8671 238.8817 -113606.9714 1231.4771 1.9735 0.0000 34951.5610 -53472.3457 306.2238 -88423.9068 -53296.6808 307.9700 -12028.5888 133.9024 453756.4858 -5.0575 -5.5970 SMD 2222200 -23.9113 -1.77123 -18.0184 0 -0 81.5983 PRESSURE: 2222200 -11778 -280.682 -120.021 -280.682 -11340.4 27.432 -116.009 5.09632 -13014.7 GPRESSURE: 2222200 409.831 20.1296 -33.1201 -97.4261 540.025 103.579 -58.0994 126.443 -995.219 PRESSAVG: 2222200 550.237 -0.775721 34.0318 -0.775721 606.188 -82.5219 38.1786 -109.937 -1080.92 GPRESSAVG: 2222200 548.166 -4.77751 23.9766 5.80223 609.396 -85.9557 29.032 -110.023 -1077.98 ENERGY: 2222200 6398.4838 12251.0208 4993.4181 227.7230 -113559.2798 1186.5720 1.6241 0.0000 34996.5703 -53503.8676 306.6182 -88500.4379 -53315.8537 307.9220 -12044.3569 -15.1211 454050.2928 25.1677 26.5260 SMD 2222300 -23.9715 -1.9581 -18.043 0 -0 83.2332 PRESSURE: 2222300 -11612.2 -183.471 154.042 -183.471 -11531 47.687 155.109 31.7633 -12896.6 GPRESSURE: 2222300 447.056 -113.845 169.742 -12.518 491.378 1.79956 102.103 32.3648 -974.162 PRESSAVG: 2222300 541.715 -75.3525 27.0094 -75.3525 537.327 -2.76445 28.5913 -19.289 -1131.82 GPRESSAVG: 2222300 548.815 -76.0021 33.6961 -71.5956 534.915 -7.58838 31.5331 -28.1142 -1123.45 ENERGY: 2222300 6386.0892 12200.2715 5006.8356 241.8318 -113495.3921 1127.2325 1.0664 0.0000 35068.1144 -53463.9506 307.2450 -88532.0650 -53281.2476 307.4682 -12013.2741 -11.9095 454090.6378 -17.5936 -13.2396 SMD 2222400 -24.471 -2.30603 -17.6989 0 -0 59.2565 PRESSURE: 2222400 -11691.7 -316.899 96.07 -316.899 -11374.5 -302.247 99.201 -310.459 -13065.1 GPRESSURE: 2222400 625.982 -218.991 -29.5891 -114.809 606.33 -93.4494 60.7073 -2.68704 -1042.59 PRESSAVG: 2222400 585.299 35.9604 115.207 35.9604 568.625 50.514 119.399 36.8439 -1117.56 GPRESSAVG: 2222400 577.626 33.9 115.715 33.8381 581.51 64.7329 127.074 39.6471 -1111.85 ENERGY: 2222400 6387.6339 12231.2958 5018.0064 241.3415 -113624.8140 1263.0439 1.1735 0.0000 35058.1014 -53424.2177 307.1573 -88482.3190 -53235.5340 306.9796 -12043.7717 63.2408 454393.4778 12.1216 15.7623 SMD 2222500 -24.5551 -2.16568 -17.9275 0 -0 75.0709 PRESSURE: 2222500 -12429.1 381.836 -572.246 381.836 -11413.3 257.562 -548.25 234.524 -13112.5 GPRESSURE: 2222500 346.198 116.786 -283.32 58.2512 444.435 325.011 -262.743 352.967 -1000.14 PRESSAVG: 2222500 468.51 48.6256 -25.9094 48.6256 784.292 -45.0151 -19.8687 -55.7144 -1136.07 GPRESSAVG: 2222500 481.565 49.695 -29.4321 39.3106 781.178 -58.545 -17.3904 -51.957 -1140.24 ENERGY: 2222500 6389.3413 12262.9458 4982.3371 264.8876 -113597.0706 1218.1938 0.6173 0.0000 35063.9769 -53414.7707 307.2088 -88478.7476 -53229.4524 307.7979 -12318.3154 -69.8361 454860.9531 38.9118 40.8345 SMD 2222600 -24.356 -2.54158 -17.6243 0 -0 53.9369 PRESSURE: 2222600 -12201 11.3896 -188.395 11.3896 -11497.6 435.316 -184.369 419.513 -13578.9 GPRESSURE: 2222600 778.489 -161.062 -319.342 -58.1254 681.493 496.557 -64.6165 574.89 -1257.93 PRESSAVG: 2222600 526.506 23.5027 42.8604 23.5027 611.278 93.8632 65.0705 72.0524 -1144.15 GPRESSAVG: 2222600 516.115 23.2423 46.6688 25.2061 609.774 92.0831 57.2967 70.2696 -1155.05 ENERGY: 2222600 6382.5520 12301.9219 4987.2886 248.4795 -113743.5638 1242.1907 1.0799 0.0000 35147.2115 -53432.8398 307.9380 -88580.0513 -53242.4421 308.3455 -12425.8331 67.3519 454662.9333 -2.1208 -9.7200 SMD 2222700 -23.5488 -2.48082 -17.6206 0 -0 53.6075 PRESSURE: 2222700 -11737.5 421.993 -194.476 421.993 -11722.7 125.678 -192.555 111.852 -13652.6 GPRESSURE: 2222700 557.058 306.135 -147.249 226.556 489.465 3.97044 -139.281 120.239 -1381.15 PRESSAVG: 2222700 627.975 9.62596 18.9343 9.62596 550.306 71.8121 20.3404 54.1941 -1180.6 GPRESSAVG: 2222700 625.381 -0.342891 18.6567 14.1071 550.078 75.884 14.3536 51.0289 -1180.56 ENERGY: 2222700 6374.9838 12300.9357 4992.8504 249.9496 -113493.2205 1146.4364 1.7152 0.0000 35122.2180 -53304.1314 307.7190 -88426.3494 -53116.7503 308.5895 -12370.9301 -111.5423 455141.8794 -0.7746 -1.7016 SMD 2222800 -22.9339 -2.41259 -17.3446 0 -0 34.3644 PRESSURE: 2222800 -12204.1 -390.745 -15.9054 -390.745 -12291.3 273.362 -18.2395 259.117 -13294.2 GPRESSURE: 2222800 272.209 -209.335 -13.4176 -101.031 -5.00514 127.626 -153.773 122.727 -1455.12 PRESSAVG: 2222800 588.951 -38.7292 48.503 -38.7292 516.139 82.175 49.756 68.2954 -1134.75 GPRESSAVG: 2222800 590.825 -26.633 51.1319 -32.2462 517.227 70.3322 58.1378 72.2089 -1137.46 ENERGY: 2222800 6426.4117 12218.2437 4954.0132 258.0567 -113241.4373 1016.3765 1.6737 0.0000 35004.1482 -53362.5136 306.6846 -88366.6619 -53179.0423 307.8623 -12596.5060 -395.9731 455838.9898 -9.8850 -9.8027 SMD 2222900 -22.9497 -2.54926 -17.4753 0 -0 43.3791 PRESSURE: 2222900 -11177 -153.384 182.516 -153.384 -11140 0.797 183.275 -7.96753 -12444.8 GPRESSURE: 2222900 1334.85 4.60806 143.574 -174.122 1147.87 55.8057 -25.9895 -140.741 -544.729 PRESSAVG: 2222900 530.188 -2.58367 21.1942 -2.58367 514.65 58.553 19.8523 46.8749 -1143.1 GPRESSAVG: 2222900 538.536 -0.68377 18.8497 -10.7762 516.659 69.3361 17.4056 47.4831 -1144.09 ENERGY: 2222900 6287.3496 12203.0051 4989.6068 258.4655 -113825.2238 1575.8549 0.6981 0.0000 35124.8883 -53385.3557 307.7424 -88510.2440 -53197.9044 308.2737 -11587.2793 645.9959 453995.5670 -32.7548 -29.6326 SMD 2223000 -23.0707 -3.05451 -17.3546 0 -0 34.9175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2223000 -11604.9 67.9408 148.273 67.9408 -11691.6 140.346 153.567 125.59 -13324.6 GPRESSURE: 2223000 645.757 -124.651 191.811 -30.035 406.54 24.6391 1.55217 162.529 -1229.37 PRESSAVG: 2223000 700.976 29.8456 24.537 29.8456 513.54 46.5298 30.4037 35.2952 -1136.17 GPRESSAVG: 2223000 694.202 27.8984 12.2304 30.1082 510.187 44.7163 30.0317 39.273 -1127.35 TIMING: 2223000 CPU: 51723.9, 0.023112/step Wall: 51723.9, 0.023112/step, 24.2483 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2223000 6304.2651 12361.7068 5013.9476 257.5949 -113622.0660 1329.7100 1.0948 0.0000 35055.6486 -53298.0983 307.1358 -88353.7469 -53115.0749 308.0786 -12207.0026 -59.0252 455666.1636 26.1169 25.6793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2223000 WRITING COORDINATES TO DCD FILE AT STEP 2223000 WRITING COORDINATES TO RESTART FILE AT STEP 2223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2223000 FINISHED WRITING RESTART VELOCITIES SMD 2223100 -23.5268 -2.69497 -17.3805 0 -0 36.6502 PRESSURE: 2223100 -11930.6 193.234 -39.9812 193.234 -12307.8 229.585 -47.2457 218.085 -13613.4 GPRESSURE: 2223100 542.445 218.244 -64.3474 172.006 288.414 198.968 -37.6533 286.759 -1433.74 PRESSAVG: 2223100 625.34 -23.6696 -8.46024 -23.6696 525.201 -53.6834 -14.1659 -65.8081 -1184.97 GPRESSAVG: 2223100 628.388 -21.3065 -4.0571 -32.5805 527.299 -47.726 -15.2591 -70.7858 -1182.01 ENERGY: 2223100 6375.7662 12220.4432 5017.0849 257.8894 -113377.1394 965.7059 1.5131 0.0000 35151.0825 -53387.6543 307.9719 -88538.7367 -53201.0291 308.0514 -12617.2753 -200.9588 455092.8219 -11.4763 -8.7743 SMD 2223200 -24.0815 -2.54271 -17.333 0 -0 33.2798 PRESSURE: 2223200 -10904.7 182.751 200.949 182.751 -11095.6 91.5578 203.56 83.3585 -13033.7 GPRESSURE: 2223200 1062.07 130.769 68.3317 205.001 1233.24 90.6647 103.859 -67.3717 -755.872 PRESSAVG: 2223200 676.003 70.9712 59.7028 70.9712 472.227 68.8892 56.3835 57.3128 -1164.29 GPRESSAVG: 2223200 667.829 61.9452 71.8633 88.5514 475.789 52.1662 56.9786 59.2549 -1171.07 ENERGY: 2223200 6340.0772 12407.8286 5044.8695 243.7291 -113898.4237 1398.3084 1.5997 0.0000 35115.8918 -53346.1194 307.6636 -88462.0111 -53163.5053 308.7831 -11677.9957 513.1473 453714.5377 -5.3527 -9.1504 SMD 2223300 -24.3886 -2.51749 -17.6207 0 -0 53.1986 PRESSURE: 2223300 -11844.4 581.878 -51.1889 581.878 -11722.7 78.4272 -52.9967 84.5958 -13830.1 GPRESSURE: 2223300 353.341 284.777 55.9744 253.076 276.143 -12.0687 11.071 119.505 -1377.17 PRESSAVG: 2223300 630.804 46.1326 42.8522 46.1326 643.108 4.08042 41.8698 4.80472 -1333.83 GPRESSAVG: 2223300 631.389 61.5104 35.3237 36.299 638.983 7.66209 53.4994 2.77165 -1323.49 ENERGY: 2223300 6364.9162 12354.4647 5041.9682 239.8117 -113686.7791 1217.1588 0.7648 0.0000 35232.2512 -53235.4434 308.6831 -88467.6947 -53045.3600 308.9758 -12465.7454 -249.2282 454723.8652 -19.9741 -17.7057 SMD 2223400 -24.3571 -2.14056 -18.1694 0 -0 91.2544 PRESSURE: 2223400 -11721.4 442.061 147.566 442.061 -11791.7 -220.429 135.637 -214.731 -13330.8 GPRESSURE: 2223400 672.78 182.522 -11.5717 202.065 404.796 5.60615 35.2049 4.76864 -1183.09 PRESSAVG: 2223400 628.654 69.2514 29.8332 69.2514 512.072 16.9488 24.9659 23.283 -1153.11 GPRESSAVG: 2223400 633.498 49.2748 30.0655 82.2425 512.176 29.7398 13.4778 23.0576 -1160.21 ENERGY: 2223400 6334.9927 12258.2039 5042.5869 255.5677 -113432.2241 1168.9132 0.6665 0.0000 35150.8046 -53220.4887 307.9695 -88371.2933 -53042.2169 309.3756 -12281.3152 -35.1709 454130.5347 -4.1282 -4.8451 SMD 2223500 -24.0927 -1.64868 -17.9005 0 -0 72.5005 PRESSURE: 2223500 -12034.5 486.915 123.857 486.915 -11852.9 221.44 114.719 225.262 -13472.8 GPRESSURE: 2223500 364.913 241.933 12.0428 107.93 112.797 290.214 -4.84715 150.086 -1250.03 PRESSAVG: 2223500 676.35 -23.8783 16.6326 -23.8783 478.919 -40.5103 12.8725 -39.7906 -1160.73 GPRESSAVG: 2223500 671.51 -18.4702 8.7309 -30.6518 476.437 -32.851 19.2656 -27.577 -1157.23 ENERGY: 2223500 6356.8633 12290.3807 5009.8956 258.3471 -113708.2232 1317.9915 0.5319 0.0000 35260.9954 -53213.2177 308.9349 -88474.2131 -53026.4228 309.7073 -12453.3946 -257.4392 454275.6785 -1.8217 -3.0932 SMD 2223600 -23.751 -2.30125 -18.1697 0 -0 91.1333 PRESSURE: 2223600 -11476.9 174.466 170.594 174.466 -12329.8 113.283 160.683 115.502 -13265.8 GPRESSURE: 2223600 818.127 111.412 171.159 -16.9699 572.636 85.8043 112.712 32.6375 -947.172 PRESSAVG: 2223600 603.022 35.0533 12.788 35.0533 474.007 25.1852 -0.0424063 28.8862 -1125.95 GPRESSAVG: 2223600 614.045 29.5076 21.5449 33.2834 484.424 15.9225 -14.7741 19.2363 -1127.71 ENERGY: 2223600 6286.1290 12258.3549 4970.4459 253.6091 -113737.3295 1131.1778 0.4535 0.0000 35535.1067 -53302.0526 311.3365 -88837.1594 -53109.9925 309.3293 -12357.5141 147.8637 455126.8716 -16.3069 -9.7468 SMD 2223700 -23.5721 -2.60229 -18.1092 0 -0 86.8641 PRESSURE: 2223700 -11799.2 210.015 25.3044 210.015 -12104.1 -136.551 15.4558 -131.082 -13245.8 GPRESSURE: 2223700 722.992 113.594 -66.9291 120.002 509.764 -3.19524 -38.3682 -146.077 -1196.29 PRESSAVG: 2223700 669.987 113.062 17.2996 113.062 505.768 33.5587 7.65367 37.2392 -1148.88 GPRESSAVG: 2223700 665.241 119.62 8.31782 120.388 500.121 37.1693 13.3328 40.4503 -1146.23 ENERGY: 2223700 6374.1621 12189.1840 5005.3185 242.2955 -113681.5464 1276.9752 0.4155 0.0000 35363.0455 -53230.1502 309.8290 -88593.1957 -53042.9428 309.5311 -12383.0488 12.1557 454444.0673 8.9568 6.3761 SMD 2223800 -23.4209 -2.75113 -17.7464 0 -0 61.5829 PRESSURE: 2223800 -12124.1 -32.092 -117.354 -32.092 -11977.8 23.7032 -128.912 37.8151 -13536.6 GPRESSURE: 2223800 463.371 9.98413 -7.83186 -73.9224 208.058 94.0871 81.5173 209.744 -1532.02 PRESSAVG: 2223800 720.799 47.7527 17.7989 47.7527 500.522 33.5458 7.77648 42.8809 -1243.02 GPRESSAVG: 2223800 720.285 49.8387 24.9513 45.6778 488.585 32.0459 14.7933 43.529 -1248.61 ENERGY: 2223800 6341.1852 12345.4325 5075.4459 248.0865 -113562.5221 1087.7772 0.4875 0.0000 35221.5126 -53242.5947 308.5890 -88464.1073 -53050.8865 308.8565 -12546.1761 -286.8644 455063.8276 -7.2322 -13.2473 SMD 2223900 -23.2486 -2.94788 -17.5288 0 -0 46.3999 PRESSURE: 2223900 -11450.6 -108.008 -309.269 -108.008 -11743.4 -287.66 -313.689 -282.334 -13012.2 GPRESSURE: 2223900 938.026 -124.171 -158.069 -194.52 572.787 -112.975 19.3091 -57.4741 -904.938 PRESSAVG: 2223900 701.764 86.0937 -13.1358 86.0937 504.413 -38.8629 -16.8131 -30.8228 -1170.02 GPRESSAVG: 2223900 700.138 84.3299 -15.7413 85.5712 508.743 -32.7009 -19.6211 -43.0436 -1170.88 ENERGY: 2223900 6324.9134 12263.3840 5023.2025 247.3884 -113753.9428 1385.7821 0.7467 0.0000 35361.6040 -53146.9217 309.8164 -88508.5256 -52953.0858 308.8130 -12068.7625 201.9586 454177.6915 12.0509 12.6666 SMD 2224000 -23.1701 -3.00675 -17.6147 0 -0 52.2941 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2224000 -11350.6 -120.075 202.074 -120.075 -11858.8 46.7035 203.292 48.7725 -13236.8 GPRESSURE: 2224000 587.091 -197.225 236.482 -52.0871 159.889 94.0489 124.19 110.368 -1396.33 PRESSAVG: 2224000 665.463 -40.8059 22.5932 -40.8059 457.187 142.093 20.93 146.319 -1164.43 GPRESSAVG: 2224000 656.432 -45.4247 25.6689 -42.0821 464.84 123.563 15.1248 151.386 -1166.3 TIMING: 2224000 CPU: 51747.1, 0.0231482/step Wall: 51747.1, 0.0231482/step, 24.2799 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2224000 6383.1290 12260.2705 4952.8312 257.1401 -113360.0507 1091.0680 0.6763 0.0000 35412.2888 -53002.6468 310.2605 -88414.9356 -52813.6925 309.4748 -12148.7212 -216.4499 454960.2115 -13.9258 -15.0085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2224000 WRITING COORDINATES TO DCD FILE AT STEP 2224000 WRITING COORDINATES TO RESTART FILE AT STEP 2224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2224000 FINISHED WRITING RESTART VELOCITIES SMD 2224100 -23.4277 -3.05976 -17.1066 0 -0 16.9228 PRESSURE: 2224100 -10910.7 -9.57121 119.047 -9.57121 -11664.2 -158.05 118.373 -164.671 -12141.5 GPRESSURE: 2224100 1247.68 20.144 290.66 29.5994 663.575 -99.5179 226.815 -126.247 -124.819 PRESSAVG: 2224100 705.298 -52.2947 -18.8496 -52.2947 387.126 1.64404 -17.4711 -3.58785 -1085.96 GPRESSAVG: 2224100 705.494 -45.8037 -20.1514 -61.4686 384.891 4.22887 -8.91201 -0.494105 -1082.44 ENERGY: 2224100 6359.2862 12317.0088 5008.1239 251.7296 -113745.4653 1529.9091 0.3681 0.0000 35277.2946 -53001.7451 309.0777 -88279.0396 -52809.4115 309.6983 -11572.1417 595.4775 453466.2664 2.1558 2.6468 SMD 2224200 -23.4612 -2.96441 -17.4476 0 -0 40.5457 PRESSURE: 2224200 -11763.3 -185.914 -66.6435 -185.914 -12215.9 75.3087 -68.6312 76.2041 -13628.1 GPRESSURE: 2224200 413.12 -197.978 113.33 -28.2503 255.576 -35.0423 139.894 74.385 -1498.2 PRESSAVG: 2224200 641.567 -6.57587 5.10309 -6.57587 372.297 133.987 2.89148 130.847 -1049.51 GPRESSAVG: 2224200 650.985 2.92985 -3.95322 -6.57925 376.684 139.547 0.542913 119.297 -1048.68 ENERGY: 2224200 6363.8259 12261.7376 4971.3292 268.0386 -113301.5911 1008.0141 0.3975 0.0000 35325.5826 -53102.6656 309.5008 -88428.2483 -52910.9810 309.2192 -12535.7949 -276.5010 454529.0637 -11.8805 -7.0024 LDB: ============= START OF LOAD BALANCING ============== 51796.1 LDB: ============== END OF LOAD BALANCING =============== 51796.1 SMD 2224300 -23.6127 -2.86582 -17.5982 0 -0 50.943 PRESSURE: 2224300 -11525.1 -0.450777 -242.63 -0.450777 -11475.9 -181.707 -247.204 -193.041 -13119.3 GPRESSURE: 2224300 753.188 195.787 4.26761 -5.86142 877.831 -219.368 0.136018 31.5878 -1236.95 PRESSAVG: 2224300 682.105 0.527199 -37.4673 0.527199 414.655 61.154 -40.9223 56.9431 -1076.95 GPRESSAVG: 2224300 686.831 -6.41295 -30.3717 11.1044 405.444 68.7212 -35.1416 63.0142 -1075.82 ENERGY: 2224300 6461.1237 12337.3981 4909.2803 256.8742 -113427.0638 1157.5848 0.5578 0.0000 35159.8223 -53144.4226 308.0485 -88304.2449 -52956.6300 308.8326 -12040.1164 131.3549 453613.3864 6.6033 5.4838 LDB: ============= START OF LOAD BALANCING ============== 51798.4 LDB: TIME 51798.4 LOAD: AVG 1.54461 MAX 1.58019 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26291 LDB: TIME 51798.4 LOAD: AVG 1.54461 MAX 1.58019 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26291 LDB: ============== END OF LOAD BALANCING =============== 51798.4 SMD 2224400 -23.7708 -3.06148 -17.2839 0 -0 29.0387 PRESSURE: 2224400 -11425.4 71.0821 130.494 71.0821 -12104.6 -177.048 139.383 -178.381 -13198.1 GPRESSURE: 2224400 969.224 10.2858 116.573 55.8632 342.462 -124.093 -74.6857 -62.8125 -1274.46 PRESSAVG: 2224400 634.589 -32.6456 81.8789 -32.6456 523.422 42.8777 82.56 35.9565 -1089.29 GPRESSAVG: 2224400 625.983 -36.291 89.7151 -44.2398 525.411 39.6198 76.7777 44.2315 -1087.18 ENERGY: 2224400 6464.3511 12387.3461 4972.0668 240.2089 -113315.6147 1039.8028 0.5407 0.0000 35139.2300 -53072.0683 307.8681 -88211.2984 -52886.8284 309.0196 -12242.6905 12.4090 454674.7205 22.9064 21.4042 SMD 2224500 -23.7565 -3.1522 -17.2967 0 -0 29.8517 PRESSURE: 2224500 -11908.7 -54.8635 174.526 -54.8635 -11452.4 -13.4112 183.699 -19.7884 -13687.9 GPRESSURE: 2224500 593.44 129.626 108.434 -88.9099 579.288 42.8891 76.8072 162.02 -1382.69 PRESSAVG: 2224500 737.459 27.4627 -27.0382 27.4627 438.036 34.77 -13.8618 31.2024 -1260.66 GPRESSAVG: 2224500 731.62 27.9469 -31.6484 22.7114 440.802 32.7486 -15.9863 35.7334 -1254.5 ENERGY: 2224500 6501.8435 12383.3777 5045.8154 245.6290 -113523.5040 1199.1428 0.5921 0.0000 35100.3111 -53046.7924 307.5271 -88147.1036 -52861.2094 309.5773 -12349.6560 -69.9878 454675.4458 -28.3874 -27.3608 SMD 2224600 -23.8363 -2.36115 -17.0428 0 -0 12.1437 PRESSURE: 2224600 -11471.3 -93.4282 -89.0919 -93.4282 -11339.2 -165.5 -87.3105 -165.042 -13149.3 GPRESSURE: 2224600 697.023 24.7825 -168.722 -39.019 610.316 23.0523 -51.8252 -66.5498 -951.47 PRESSAVG: 2224600 614.154 65.999 36.4226 65.999 486.167 -10.078 39.8434 -14.8284 -1109.24 GPRESSAVG: 2224600 626.481 74.9651 34.2595 80.4408 480.518 -11.1602 47.0918 -30.335 -1119.44 ENERGY: 2224600 6403.8263 12354.0362 5026.0554 240.2514 -113408.2357 1182.0791 0.5448 0.0000 35168.7155 -53032.7271 308.1264 -88201.4426 -52848.4871 309.3552 -11986.6245 118.6229 454774.2629 -2.9738 -4.1479 SMD 2224700 -23.5222 -2.40865 -17.2134 0 -0 23.9301 PRESSURE: 2224700 -11552.3 65.7414 -23.613 65.7414 -11926.6 -406.267 -26.257 -409.953 -13649.4 GPRESSURE: 2224700 400.426 93.0243 255.857 -13.2083 181.907 -79.6417 154.042 -255.47 -1626.31 PRESSAVG: 2224700 685.223 -88.7193 71.4605 -88.7193 442.206 14.0866 73.6751 11.2407 -1159.51 GPRESSAVG: 2224700 684.39 -93.164 76.0754 -91.8837 444.065 22.0076 73.6596 20.1979 -1165.69 ENERGY: 2224700 6411.3339 12468.7178 4987.2962 265.5196 -113414.3668 1138.1640 0.2885 0.0000 35140.3709 -53002.6758 307.8781 -88143.0468 -52813.1557 308.7650 -12376.1263 -347.9933 455539.9265 -10.6944 -12.4113 SMD 2224800 -23.7044 -2.61889 -17.0981 0 -0 15.8494 PRESSURE: 2224800 -11454.7 -406.684 86.9751 -406.684 -11714.8 -75.3178 87.5539 -79.7663 -13596.2 GPRESSURE: 2224800 967.845 -115.239 267.963 -205.851 951.619 -35.0576 72.7666 8.8741 -1135.74 PRESSAVG: 2224800 744.869 -91.418 -70.5906 -91.418 449.183 40.4366 -74.3942 37.7482 -1147.81 GPRESSAVG: 2224800 751.354 -92.5111 -66.0597 -97.4312 453.76 38.3434 -84.0391 37.9721 -1140.29 ENERGY: 2224800 6469.3570 12192.9507 5022.2210 241.2251 -113463.8034 1330.2676 0.5020 0.0000 35192.4864 -53014.7937 308.3347 -88207.2801 -52825.7705 309.0976 -12255.2221 261.2409 454474.6483 15.4135 21.6076 SMD 2224900 -24.1331 -3.28521 -17.2794 0 -0 28.3724 PRESSURE: 2224900 -12359.5 49.2178 -215.095 49.2178 -11990.9 38.1452 -204.415 27.834 -13798.3 GPRESSURE: 2224900 52.3259 183.427 -126.674 194.305 404.068 27.1662 126.186 -52.5287 -1564.32 PRESSAVG: 2224900 608.084 -121.819 16.4636 -121.819 535.505 107.227 22.309 97.2544 -1065.8 GPRESSAVG: 2224900 600.941 -120.459 6.48086 -117.25 531.497 102.365 36.293 97.8611 -1067 ENERGY: 2224900 6458.0874 12296.1734 5024.1908 231.4436 -113400.9184 1106.1047 0.8370 0.0000 35324.8279 -52959.2537 309.4942 -88284.0816 -52772.2082 309.2499 -12716.2416 -369.3096 455408.9746 25.9304 21.8117 SMD 2225000 -24.5545 -3.20314 -17.0832 0 -0 14.6765 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2225000 -11367.3 -180.487 -7.51871 -180.487 -11216.8 138.909 3.87758 119.706 -13364.9 GPRESSURE: 2225000 1003.24 -48.7725 47.2126 -53.2593 1050.71 304.349 64.8581 102.64 -1016.93 PRESSAVG: 2225000 658.759 -75.3535 7.95349 -75.3535 536.05 105.945 21.8338 90.3225 -1200.31 GPRESSAVG: 2225000 654.058 -83.5425 12.6951 -66.2963 537.076 111.371 9.14723 75.731 -1192.93 TIMING: 2225000 CPU: 51770.2, 0.0231681/step Wall: 51770.2, 0.0231681/step, 24.2943 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2225000 6310.9268 12258.7848 5022.8695 248.1927 -113614.1119 1552.4258 1.5228 0.0000 35323.6267 -52895.7628 309.4836 -88219.3894 -52711.5472 309.7813 -11983.0087 345.6730 455998.5063 -1.8335 -0.5990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2225000 WRITING COORDINATES TO DCD FILE AT STEP 2225000 WRITING COORDINATES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART VELOCITIES SMD 2225100 -24.2868 -2.94964 -17.1691 0 -0 20.5702 PRESSURE: 2225100 -11401 -58.7875 -127.603 -58.7875 -11594 -208.836 -133.335 -228.408 -13517.1 GPRESSURE: 2225100 741.184 119.036 -90.1428 -83.5159 461.64 -105.875 50.6314 -173.618 -1252.82 PRESSAVG: 2225100 683.719 -71.8087 35.3692 -71.8087 399.664 38.8637 37.2692 20.9569 -1177.45 GPRESSAVG: 2225100 684.836 -64.5055 33.8279 -83.4171 395.269 23.1762 43.8662 34.3557 -1182.32 ENERGY: 2225100 6430.6517 12220.6157 5053.6556 259.6859 -113255.2922 1205.8693 1.4399 0.0000 35292.1944 -52791.1797 309.2083 -88083.3741 -52603.7385 310.0971 -12170.6963 -16.6666 455451.5659 -31.3543 -34.0722 SMD 2225200 -24.0959 -2.96332 -16.9794 0 -0 7.3246 PRESSURE: 2225200 -11743.8 -122.631 14.8613 -122.631 -11676.2 207.146 10.6673 192.946 -12845.3 GPRESSURE: 2225200 506.45 55.5503 140.322 -29.1842 512.196 131.852 27.1507 189.566 -926.987 PRESSAVG: 2225200 678.954 -45.6471 20.7366 -45.6471 532.896 47.5342 9.94119 32.1536 -1161.37 GPRESSAVG: 2225200 687.209 -43.7677 17.6414 -34.556 532.347 54.2147 9.2234 27.8599 -1163.15 ENERGY: 2225200 6450.5098 12263.8946 4995.4981 241.2679 -113317.8908 1299.3677 1.6519 0.0000 35315.1053 -52750.5955 309.4090 -88065.7008 -52570.3614 309.9663 -12088.4334 30.5529 455627.4118 16.8277 18.8013 SMD 2225300 -24.5323 -3.02393 -16.7918 0 0 -5.77737 PRESSURE: 2225300 -11305.5 -17.6205 -63.9979 -17.6205 -11306.1 -112.08 -67.8365 -120.472 -12890.4 GPRESSURE: 2225300 680.109 146.678 -152.227 79.3434 947.812 34.2879 -239.281 -167.311 -906.994 PRESSAVG: 2225300 619.908 -37.4686 82.5788 -37.4686 523.082 -5.76142 77.6591 -16.1457 -1169.82 GPRESSAVG: 2225300 607.144 -35.4774 79.9259 -52.3403 528.71 -1.41116 70.4631 -10.4457 -1166.29 ENERGY: 2225300 6375.8963 12342.8035 4992.4587 265.7672 -113133.8202 1127.5328 0.3560 0.0000 35205.1986 -52823.8070 308.4461 -88029.0056 -52631.6865 309.2180 -11833.9904 240.3088 455299.9250 -8.9432 -10.1439 SMD 2225400 -24.6973 -2.56183 -16.6601 0 0 -15.004 PRESSURE: 2225400 -11272.3 276.556 282.391 276.556 -11750.9 17.1899 295.104 -3.3949 -13176.7 GPRESSURE: 2225400 983.459 389.746 -32.4715 393.961 685.159 211.556 169.836 248.58 -1035.86 PRESSAVG: 2225400 613.732 -4.59345 167.428 -4.59345 519.641 -12.7268 171.948 -25.4704 -1175.9 GPRESSAVG: 2225400 620.385 -7.38902 161.685 -5.47881 518.725 -11.6054 171.073 -25.3605 -1175.55 ENERGY: 2225400 6432.2524 12222.0994 5002.2872 255.5762 -113597.9227 1496.7422 0.6799 0.0000 35342.3071 -52845.9784 309.6473 -88188.2855 -52658.0668 309.5402 -12066.6314 210.9203 454794.2375 -14.1770 -12.1482 SMD 2225500 -23.6155 -2.89856 -16.2863 0 0 -41.0409 PRESSURE: 2225500 -11334.9 -45.2125 460.718 -45.2125 -11660.2 -407.788 462.038 -426.118 -13350.5 GPRESSURE: 2225500 752.454 10.4294 192.175 -98.5479 557.654 -151.113 146.535 -136.205 -1079.54 PRESSAVG: 2225500 646.358 105.756 164.638 105.756 541.868 77.621 164.106 65.3842 -1157.3 GPRESSAVG: 2225500 645.051 101.942 168.309 121.775 546.263 71.1534 173.754 74.4027 -1150.25 ENERGY: 2225500 6438.4188 12433.0454 4966.8496 263.8609 -113621.7894 1275.5682 0.6981 0.0000 35467.5096 -52775.8388 310.7443 -88243.3484 -52591.1176 309.5092 -12115.1862 76.8549 454599.0615 10.3074 13.6869 SMD 2225600 -23.6463 -2.4871 -16.2377 0 0 -44.4883 PRESSURE: 2225600 -11788.6 -150.849 462.949 -150.849 -11899.7 -311.439 460.327 -321.718 -14051.2 GPRESSURE: 2225600 525.427 -140.231 128.928 -209.581 296.78 -206.646 154.908 -197.381 -1647.15 PRESSAVG: 2225600 738.848 -121.946 165.724 -121.946 481.375 48.0735 164.499 31.5032 -1231.81 GPRESSAVG: 2225600 738.673 -123.637 169.165 -132.714 481.236 58.2639 163.148 13.7472 -1235.73 ENERGY: 2225600 6505.8963 12311.5352 5095.4307 232.7732 -113334.8674 1230.0254 0.5150 0.0000 35213.7438 -52744.9479 308.5209 -87958.6916 -52564.5460 310.0874 -12579.8015 -274.9806 455419.0628 -3.8620 -5.2749 SMD 2225700 -23.6481 -2.71227 -16.0869 0 0 -55.0341 PRESSURE: 2225700 -12134.4 140.513 206.105 140.513 -11768.5 -54.3965 214.46 -60.908 -13299.1 GPRESSURE: 2225700 475.071 199.815 -13.4547 19.2135 361.937 -7.36682 94.9244 -152.268 -952.035 PRESSAVG: 2225700 674.469 -40.9327 165.034 -40.9327 362.059 88.9522 165.422 81.5349 -1050.24 GPRESSAVG: 2225700 674.972 -39.5812 171.851 -42.4458 363.173 91.7129 161.147 78.2791 -1059.84 ENERGY: 2225700 6522.9190 12400.8744 5031.0441 244.0956 -113440.4188 1112.6053 0.8404 0.0000 35319.4935 -52808.5466 309.4474 -88128.0401 -52622.9836 310.9034 -12400.6246 -38.3422 455512.9108 -4.5696 -7.2316 SMD 2225800 -23.7601 -2.42948 -16.3107 0 0 -39.5562 PRESSURE: 2225800 -11775.1 -294.498 134.991 -294.498 -11742.4 92.3885 149.964 79.9779 -13525.9 GPRESSURE: 2225800 670.174 -226.74 60.011 -315.081 550.608 -82.4267 146.985 -27.9578 -1244.18 PRESSAVG: 2225800 694.855 -121.574 70.24 -121.574 424.647 69.8066 81.3512 60.7088 -1075.11 GPRESSAVG: 2225800 693.218 -117.934 71.3813 -126.961 419.582 66.9696 79.2236 64.5479 -1067.78 ENERGY: 2225800 6483.0275 12331.6886 5021.0921 250.9269 -113413.9215 1160.2390 0.7316 0.0000 35428.2318 -52737.9840 310.4001 -88166.2158 -52545.0358 310.4325 -12347.7903 -7.7986 454888.2487 14.7974 15.0075 SMD 2225900 -23.9785 -2.45152 -16.8677 0 0 -0.925275 PRESSURE: 2225900 -11837.5 81.5735 9.88165 81.5735 -11571.9 169.557 17.8293 161.787 -12970.1 GPRESSURE: 2225900 564.35 4.21415 143.795 100.235 751.632 82.2304 263.627 102.662 -889.812 PRESSAVG: 2225900 554.459 -15.4637 52.2024 -15.4637 432.474 -2.9569 63.5069 -11.9693 -1019.93 GPRESSAVG: 2225900 556.532 -7.17752 46.4147 -1.41807 433.447 -9.32028 74.6272 -9.42908 -1027.46 ENERGY: 2225900 6524.4818 12300.6761 4993.6109 250.8208 -113431.4303 1134.0334 0.3062 0.0000 35516.9802 -52710.5209 311.1777 -88227.5010 -52522.7257 311.0237 -12126.4775 142.0567 455241.2580 -10.9977 -12.4922 SMD 2226000 -24.1559 -2.41629 -17.0624 0 -0 12.5331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2226000 -11226.3 110.541 -66.9355 110.541 -11653.8 -49.7863 -63.8055 -59.9963 -12862.1 GPRESSURE: 2226000 894.659 -45.8445 344.33 175.953 551.139 136.767 240.374 140.822 -1056.94 PRESSAVG: 2226000 615.345 4.22883 -77.0498 4.22883 515.426 100.141 -72.5163 91.1232 -1133.86 GPRESSAVG: 2226000 608.424 -3.13931 -79.0957 4.94138 519.09 112.672 -80.224 93.9038 -1132.79 TIMING: 2226000 CPU: 51793.4, 0.0231829/step Wall: 51793.4, 0.0231829/step, 24.3034 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2226000 6509.5307 12239.9773 5053.4840 253.4576 -113406.4698 1101.5046 0.4149 0.0000 35426.4079 -52821.6929 310.3842 -88248.1008 -52637.4300 310.6035 -11914.0896 129.6204 456329.0290 -1.0309 -1.7586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2226000 WRITING COORDINATES TO DCD FILE AT STEP 2226000 WRITING COORDINATES TO RESTART FILE AT STEP 2226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2226000 FINISHED WRITING RESTART VELOCITIES SMD 2226100 -24.2425 -2.44036 -17.5075 0 -0 43.3896 PRESSURE: 2226100 -12021.3 -145.224 -640.717 -145.224 -12064.7 105.517 -631.72 92.7512 -13205.8 GPRESSURE: 2226100 16.9729 -153.988 -208.007 -124.129 -163.927 291.093 -77.3524 88.0194 -1507.74 PRESSAVG: 2226100 522.557 -88.0509 -40.7693 -88.0509 498.07 4.80993 -37.2902 -5.4457 -1043.14 GPRESSAVG: 2226100 523.748 -98.8355 -35.0873 -92.4235 486.153 -9.15183 -28.9643 -4.75125 -1032.04 ENERGY: 2226100 6474.8129 12351.6098 4988.2818 234.1039 -113077.0417 909.4012 0.8626 0.0000 35148.7017 -52969.2678 307.9511 -88117.9695 -52781.4915 309.2823 -12430.5879 -551.5645 456865.0135 -7.5059 -7.3795 SMD 2226200 -24.2401 -2.48752 -17.524 0 -0 44.4674 PRESSURE: 2226200 -11352.8 -154.878 -56.8722 -154.878 -11697.4 -122.035 -63.731 -136.766 -12990.9 GPRESSURE: 2226200 711.435 10.2274 -33.582 22.0132 740.636 123.592 -33.6117 11.9143 -994.565 PRESSAVG: 2226200 602.73 -41.15 -117.746 -41.15 473.67 -81.3058 -119.025 -93.2973 -1141.66 GPRESSAVG: 2226200 612.469 -34.8567 -120.793 -46.5266 480.849 -78.0644 -130.326 -104.024 -1145.65 ENERGY: 2226200 6551.0117 12307.5482 4939.8914 248.1665 -113298.1471 1193.0427 0.8954 0.0000 35052.6285 -53004.9627 307.1093 -88057.5912 -52818.9739 309.6080 -12013.7097 152.5021 454905.5942 -21.7521 -17.4449 SMD 2226300 -24.4777 -2.967 -16.9813 0 -0 6.68941 PRESSURE: 2226300 -11985.1 -352.192 -335.933 -352.192 -11892.7 2.82593 -345.531 -13.5392 -14563.6 GPRESSURE: 2226300 462.604 -41.6634 -266.383 -174.29 499.976 110.576 -306.928 -20.3404 -2049.6 PRESSAVG: 2226300 630.51 40.1693 -67.548 40.1693 611.952 -187.026 -76.4327 -204.084 -1198.48 GPRESSAVG: 2226300 633.162 45.4236 -78.0745 45.2703 614.188 -186.872 -78.2001 -208.306 -1202.16 ENERGY: 2226300 6512.7160 12200.1739 4993.8868 253.9035 -113384.1086 1120.9904 0.7742 0.0000 35341.0702 -52960.5935 309.6365 -88301.6637 -52768.6982 309.9114 -12813.7690 -362.3389 456002.5083 14.6599 15.0648 SMD 2226400 -24.3121 -2.77494 -16.7701 0 0 -8.05393 PRESSURE: 2226400 -12149.3 321.572 98.0865 321.572 -11661 222.975 88.0082 200.422 -13513.2 GPRESSURE: 2226400 161.38 238.83 111.083 296.647 469.843 81.9515 210.682 76.39 -1235.9 PRESSAVG: 2226400 627.427 7.1669 -27.8997 7.1669 587.997 45.4303 -36.306 30.8995 -1192.38 GPRESSAVG: 2226400 621.99 4.23626 -16.6459 -1.51285 583.808 43.2784 -38.0791 46.1096 -1184 ENERGY: 2226400 6458.1521 12289.6907 4985.0523 248.1784 -113295.2407 1287.7212 2.1403 0.0000 35181.5198 -52842.7859 308.2386 -88024.3057 -52648.4529 309.7212 -12441.2001 -201.5603 456254.3128 7.6823 7.2659 SMD 2226500 -24.2754 -2.76704 -16.7644 0 0 -8.51802 PRESSURE: 2226500 -11342.8 -414.371 -129.962 -414.371 -11489.7 -222.851 -135.602 -254.848 -13141.6 GPRESSURE: 2226500 817.247 -312.405 -172.441 -168.345 742.652 -284.078 -154.945 -403.28 -945.172 PRESSAVG: 2226500 726.433 -30.8991 79.4694 -30.8991 408.402 -46.445 73.7121 -73.6685 -1067.67 GPRESSAVG: 2226500 721.122 -39.3474 79.1509 -32.2976 404.602 -43.5661 81.5021 -85.0132 -1066.41 ENERGY: 2226500 6442.3697 12265.8234 5011.5893 272.5882 -113191.1110 1032.0495 2.8143 0.0000 35386.7859 -52777.0907 310.0370 -88163.8767 -52589.3014 309.8390 -11991.3761 204.9090 456365.9640 22.3883 19.7724 SMD 2226600 -24.0937 -2.64272 -17.2077 0 -0 22.2125 PRESSURE: 2226600 -11952 -411.871 -74.1483 -411.871 -12186.9 -142.612 -93.8621 -169.609 -13408.7 GPRESSURE: 2226600 232.774 -99.4257 117.926 -261.068 372.84 -120.354 111.159 72.1431 -1312.92 PRESSAVG: 2226600 659.013 -93.2138 -5.77495 -93.2138 463.37 -42.2188 -17.4508 -73.7266 -1131.38 GPRESSAVG: 2226600 666.569 -79.6804 -1.34211 -84.2401 471.863 -37.3291 -23.7926 -64.9929 -1141.05 ENERGY: 2226600 6445.8350 12218.9329 5072.8708 253.8129 -113412.5917 1115.0563 2.2579 0.0000 35480.8215 -52823.0044 310.8609 -88303.8259 -52629.4545 310.2521 -12515.8631 -235.7693 454925.0898 -2.9986 -0.8728 SMD 2226700 -24.5118 -2.34476 -17.4793 0 -0 41.0116 PRESSURE: 2226700 -11643.3 -61.9273 -50.5033 -61.9273 -10776.7 -152.26 -73.8389 -174.714 -13412.4 GPRESSURE: 2226700 538.204 30.9148 86.0883 -59.6099 978.442 -180.749 156.174 -64.2684 -1124.72 PRESSAVG: 2226700 624.502 -105.658 -63.4272 -105.658 556.956 -54.8212 -82.2384 -79.814 -1123.9 GPRESSAVG: 2226700 621.207 -105.839 -73.0768 -110.107 548.949 -49.0728 -77.6243 -80.1056 -1121.26 ENERGY: 2226700 6464.5508 12323.5190 5028.7278 253.4111 -113504.4545 1157.5524 1.9881 0.0000 35329.1413 -52945.5639 309.5320 -88274.7052 -52766.1627 310.1209 -11944.1221 130.6427 454472.2116 19.1866 16.3002 SMD 2226800 -24.5318 -2.36604 -17.6309 0 -0 51.4769 PRESSURE: 2226800 -11527 -13.7383 -148.331 -13.7383 -12097.3 -205.893 -167.478 -220.458 -13386.9 GPRESSURE: 2226800 745.788 -41.7699 59.6433 -27.753 501.601 10.6246 -105.827 -10.0682 -938.615 PRESSAVG: 2226800 525.188 -78.2085 -32.1305 -78.2085 533.598 -127.217 -48.0822 -147.835 -1168 GPRESSAVG: 2226800 528.155 -80.3873 -26.8278 -87.8774 539.035 -125.461 -54.7631 -148.247 -1161.52 ENERGY: 2226800 6546.8865 12265.3996 4998.0776 252.8736 -113578.0268 1257.0787 1.3835 0.0000 35348.1411 -52908.1861 309.6984 -88256.3272 -52720.5236 310.5199 -12337.0517 102.9245 455842.4747 -36.4038 -31.4448 SMD 2226900 -24.552 -2.35226 -17.4841 0 -0 41.2066 PRESSURE: 2226900 -11922 92.1275 -42.3852 92.1275 -11988.5 -174.205 -61.1051 -180.3 -13570.4 GPRESSURE: 2226900 474.016 -71.2739 121.559 103.698 569.902 -116.582 62.2236 -292.946 -1113.27 PRESSAVG: 2226900 626.594 -100.845 -12.4097 -100.845 457.847 -85.9768 -29.2053 -98.2006 -1112.32 GPRESSAVG: 2226900 618.622 -103.335 -8.35947 -98.2177 462.676 -97.7425 -30.1144 -102.204 -1121.74 ENERGY: 2226900 6406.2828 12236.9496 5026.3809 254.2397 -113371.0825 1096.3867 0.7375 0.0000 35391.8712 -52958.2342 310.0816 -88350.1055 -52762.1161 310.2046 -12493.6337 -23.1185 454782.1607 -9.2944 -13.4808 SMD 2227000 -23.8742 -2.41017 -17.5099 0 -0 42.9302 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2227000 -11714.1 274.317 -24.2831 274.317 -11797.5 184.564 -37.5239 165.938 -13740.8 GPRESSURE: 2227000 370.051 66.034 -11.6885 -3.60472 496.715 48.441 -8.70202 69.1782 -1206.19 PRESSAVG: 2227000 539.596 -37.3121 -43.2539 -37.3121 561.192 -52.7861 -59.3479 -67.3955 -1084.51 GPRESSAVG: 2227000 530.348 -39.9778 -47.876 -20.5648 563.13 -52.3164 -51.7465 -74.4692 -1081.59 TIMING: 2227000 CPU: 51816.6, 0.0231558/step Wall: 51816.6, 0.0231558/step, 24.2686 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2227000 6459.4081 12258.6603 5011.7248 254.5334 -113424.7073 1118.4315 1.8145 0.0000 35479.4657 -52840.6689 310.8490 -88320.1346 -52647.4906 310.2328 -12417.4674 -113.1427 454730.0688 5.4258 3.9627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2227000 WRITING COORDINATES TO DCD FILE AT STEP 2227000 WRITING COORDINATES TO RESTART FILE AT STEP 2227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2227000 FINISHED WRITING RESTART VELOCITIES SMD 2227100 -23.5625 -2.89583 -16.9891 0 -0 6.67985 PRESSURE: 2227100 -11486.5 344.266 -84.9722 344.266 -11088 -270.129 -96.5117 -290.411 -12829 GPRESSURE: 2227100 654.145 170.201 -95.5987 325.092 747.202 -195.306 -272.257 -318.859 -880.675 PRESSAVG: 2227100 546.089 54.3677 -32.7469 54.3677 595.231 -21.5487 -45.9082 -41.6646 -1129.07 GPRESSAVG: 2227100 560.585 52.3432 -28.5192 42.7705 578.619 -15.8779 -47.2239 -34.1386 -1126 ENERGY: 2227100 6438.6486 12373.4034 4951.7977 246.2941 -113275.1963 1226.4947 1.2959 0.0000 35231.3899 -52805.8720 308.6755 -88037.2619 -52619.9218 310.2612 -11801.1375 173.5572 455163.5418 4.0822 4.3998 SMD 2227200 -23.3099 -3.37152 -16.5949 0 0 -20.7794 PRESSURE: 2227200 -12062.8 -260.785 -31.775 -260.785 -11823.4 -103.194 -33.263 -123.713 -13337.7 GPRESSURE: 2227200 440.234 -356.409 18.1054 -147.059 493.672 89.0525 35.322 -214.315 -1393.9 PRESSAVG: 2227200 488.069 -59.2028 -39.724 -59.2028 553.107 57.9237 -44.0067 35.5983 -1087.31 GPRESSAVG: 2227200 495.746 -45.3988 -41.3491 -56.5842 554.018 56.6204 -44.5015 29.9075 -1086.24 ENERGY: 2227200 6486.4747 12196.9239 5006.4530 252.2751 -113642.2986 1414.6326 0.9759 0.0000 35410.8796 -52873.6838 310.2481 -88284.5634 -52688.0100 309.7144 -12407.9929 -153.3301 454750.0370 -15.3792 -12.1570 SMD 2227300 -23.7802 -3.12397 -16.9478 0 -0 3.66593 PRESSURE: 2227300 -11791.5 294.718 -316.331 294.718 -11618.9 -52.8466 -319.752 -66.7556 -13001.8 GPRESSURE: 2227300 581.133 171.397 -84.649 178.97 445.17 -55.6213 -217.191 -60.2833 -1129.79 PRESSAVG: 2227300 549.583 33.417 -148.133 33.417 521.528 48.1088 -147.238 31.258 -1002.71 GPRESSAVG: 2227300 541.202 16.7827 -146.196 38.4792 530.506 39.2377 -142.598 39.6987 -1006.79 ENERGY: 2227300 6401.0114 12327.3780 5010.7459 249.9806 -113412.5601 1230.3679 0.9747 0.0000 35402.5175 -52789.5842 310.1748 -88192.1017 -52606.0590 310.2738 -12137.4030 -34.4953 455551.1465 22.7990 21.6404 SMD 2227400 -24.4073 -2.95684 -17.3125 0 -0 28.9402 PRESSURE: 2227400 -12242 219.249 -175.019 219.249 -11274.8 -491.62 -183.155 -498.13 -13174.1 GPRESSURE: 2227400 220.255 207.019 55.4444 32.4488 1048.87 -480.213 -87.4795 -421.644 -1090.31 PRESSAVG: 2227400 473.941 49.2934 -85.5217 49.2934 629.878 -86.0898 -92.1531 -98.3271 -1160.38 GPRESSAVG: 2227400 470.607 52.8942 -91.6963 48.2875 623.741 -88.7498 -94.2083 -95.1382 -1154.74 ENERGY: 2227400 6415.6718 12370.8708 4983.7827 257.1473 -113206.4746 1089.3117 0.9977 0.0000 35165.1535 -52923.5392 308.0952 -88088.6927 -52740.7837 309.9882 -12230.2984 59.6046 456228.8588 -18.8541 -20.1297 SMD 2227500 -24.8197 -2.87801 -17.7535 0 -0 59.5103 PRESSURE: 2227500 -11398.7 -165.313 -325.717 -165.313 -11982.4 -405.509 -340.962 -412.28 -13352.5 GPRESSURE: 2227500 856.509 -237.643 -104.156 -210.795 557.423 -177.857 -273.714 -262.861 -744.298 PRESSAVG: 2227500 553.699 0.677395 -182.884 0.677395 571.05 88.7716 -193.402 82.2003 -1134.77 GPRESSAVG: 2227500 550.014 -1.28762 -172.582 -1.88397 582.01 96.5834 -199.966 79.4888 -1144.45 ENERGY: 2227500 6562.5846 12320.1574 4982.4903 253.3359 -113380.6833 1237.0449 1.6802 0.0000 35127.8655 -52895.5245 307.7685 -88023.3900 -52716.1191 308.8130 -12244.5412 223.2113 454835.6324 -3.3402 -4.1423 SMD 2227600 -24.893 -3.21572 -17.708 0 -0 56.2815 PRESSURE: 2227600 -11557.7 119.244 -151.428 119.244 -11673.3 204.937 -177.459 192.134 -13455.4 GPRESSURE: 2227600 872.479 271.238 -276.285 269.452 572.048 58.6377 -158.961 95.0457 -869.305 PRESSAVG: 2227600 542.294 -54.3537 -81.4374 -54.3537 582.461 36.3501 -100.35 27.2891 -1157.92 GPRESSAVG: 2227600 542.418 -56.1101 -80.6979 -54.536 577.722 37.1044 -99.0386 32.7185 -1157.74 ENERGY: 2227600 6471.9036 12331.2709 5010.9493 240.4924 -113721.2120 1313.1486 1.7978 0.0000 35439.5748 -52912.0747 310.4995 -88351.6495 -52727.9648 309.4615 -12228.8165 191.7407 454611.5076 -11.0536 -12.5340 SMD 2227700 -24.661 -2.71393 -17.1998 0 -0 20.9003 PRESSURE: 2227700 -11179.1 -274.892 -371.897 -274.892 -11274.6 -1.84606 -389.015 -16.801 -13162.2 GPRESSURE: 2227700 884.008 -107.408 -321.936 -58.8171 624.684 67.0574 -377.012 -30.7873 -995.153 PRESSAVG: 2227700 636.635 -57.752 -193.727 -57.752 511.109 60.3051 -216.528 43.3039 -1130.43 GPRESSAVG: 2227700 639.878 -51.082 -201.897 -60.3154 503.089 62.0362 -209.501 49.9272 -1131.02 ENERGY: 2227700 6437.6803 12244.0709 4988.7822 257.5999 -113675.5219 1463.8854 1.1182 0.0000 35391.0249 -52891.3601 310.0741 -88282.3850 -52701.3504 310.4732 -11871.9401 171.1796 455389.9443 5.7705 3.9823 SMD 2227800 -24.4755 -2.31061 -17.1813 0 -0 19.5478 PRESSURE: 2227800 -11334.2 -271.037 -282.428 -271.037 -11706.7 69.2963 -296.527 58.0488 -13359 GPRESSURE: 2227800 379.015 -96.7108 -44.3878 -280.254 10.1111 -126.65 -127.964 -8.47867 -1560.06 PRESSAVG: 2227800 626.688 -16.4806 -193.848 -16.4806 518.454 35.8928 -208.325 23.7967 -1175.96 GPRESSAVG: 2227800 632.569 -10.7787 -193.669 -18.731 520.329 33.6823 -215.072 12.9144 -1170.97 ENERGY: 2227800 6524.5607 12313.7321 5002.5604 231.0794 -113284.0453 1194.4097 1.1981 0.0000 35219.6785 -52796.8263 308.5729 -88016.5048 -52615.6078 309.5504 -12133.2863 -390.3123 455959.1915 -10.2726 -6.0234 SMD 2227900 -24.7088 -2.65334 -17.2805 0 -0 26.3686 PRESSURE: 2227900 -11603.4 -36.0273 -272.274 -36.0273 -12062.5 66.9881 -274.505 56.693 -13157.7 GPRESSURE: 2227900 401.764 56.7273 -240.916 1.22963 67.4667 155.849 -134.326 73.0739 -1265.9 PRESSAVG: 2227900 614.576 95.7734 -129.648 95.7734 389.136 103.277 -137.995 91.2507 -1000.48 GPRESSAVG: 2227900 605.258 87.8595 -129.05 89.3351 396.259 102.763 -140.523 94.7502 -1000.99 ENERGY: 2227900 6441.9683 12315.0706 4968.7558 249.9904 -113047.0631 946.7625 1.1873 0.0000 35386.0417 -52737.2866 310.0305 -88123.3283 -52547.8624 310.1147 -12274.5144 -265.5572 457117.6772 1.0787 0.1769 SMD 2228000 -24.7042 -2.8803 -17.3266 0 -0 29.4986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2228000 -11261.9 566.337 -532.456 566.337 -11353.5 561.101 -549.009 549.984 -12497.8 GPRESSURE: 2228000 898.616 292.996 -273.722 430.214 693.207 531.331 -167.404 404.494 -361.312 PRESSAVG: 2228000 704.295 83.2512 -154.887 83.2512 332.773 56.9131 -152.35 41.247 -982.606 GPRESSAVG: 2228000 709.121 87.5697 -159.269 70.0799 331.631 57.0619 -149.727 35.8051 -988.862 TIMING: 2228000 CPU: 51839.8, 0.023193/step Wall: 51839.8, 0.023193/step, 24.3011 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2228000 6403.4315 12317.7090 5014.0817 268.9836 -113674.3204 1402.2920 1.3297 0.0000 35412.6038 -52853.8892 310.2632 -88266.4930 -52665.0784 310.7107 -11704.4240 410.1702 455864.9448 18.1537 17.2967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2228000 WRITING COORDINATES TO DCD FILE AT STEP 2228000 WRITING COORDINATES TO RESTART FILE AT STEP 2228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2228000 FINISHED WRITING RESTART VELOCITIES SMD 2228100 -24.383 -2.85659 -17.4883 0 -0 40.6639 PRESSURE: 2228100 -11873.2 243.97 -539.62 243.97 -11866.6 43.4491 -548.264 20.7486 -13447 GPRESSURE: 2228100 354.042 279.676 -296.852 -9.51084 394.828 -5.96696 -439.403 -25.8374 -1154.7 PRESSAVG: 2228100 674.896 88.8504 -87.5421 88.8504 321.949 105.554 -103.562 88.251 -1151.56 GPRESSAVG: 2228100 679.071 81.1765 -94.8942 114.612 331.89 114.325 -95.6689 85.8996 -1147.96 ENERGY: 2228100 6434.2694 12412.9176 4982.7904 250.5835 -113474.1644 1108.9986 1.7127 0.0000 35324.2071 -52958.6851 309.4887 -88282.8922 -52775.5318 309.6961 -12395.6058 -135.2778 456417.0099 -51.5720 -45.6651 SMD 2228200 -24.4699 -2.4868 -17.4527 0 -0 38.1263 PRESSURE: 2228200 -11641.5 57.1685 -366.532 57.1685 -12227.3 -64.3908 -370.788 -90.7673 -14108 GPRESSURE: 2228200 491.92 86.1163 -298.884 2.71463 141.528 -19.7867 -133.318 28.9154 -1530.47 PRESSAVG: 2228200 749.982 121.756 -138.568 121.756 411.826 41.3979 -144.368 15.4374 -1060.19 GPRESSAVG: 2228200 741.665 127.326 -121.547 120.148 409.321 26.3663 -158.35 13.4553 -1054.34 ENERGY: 2228200 6493.1044 12249.1903 5039.8070 233.7582 -113243.6268 1111.4186 1.7075 0.0000 35159.6286 -52955.0122 308.0468 -88114.6408 -52766.4797 309.5089 -12658.9299 -299.0075 456972.8710 33.8732 32.2162 LDB: ============= START OF LOAD BALANCING ============== 51888.8 LDB: ============== END OF LOAD BALANCING =============== 51888.8 SMD 2228300 -24.7431 -2.36674 -17.6642 0 -0 52.7477 PRESSURE: 2228300 -12007.6 391.572 -260.908 391.572 -12235.8 -41.3116 -242.357 -75.1415 -13542.8 GPRESSURE: 2228300 458.543 88.9545 -126.475 96.3733 434.184 -19.0278 -331.105 50.2159 -1162.02 PRESSAVG: 2228300 801.317 123.043 -108.848 123.043 454.17 92.2249 -108.523 65.2409 -1212.32 GPRESSAVG: 2228300 801.653 121.711 -113.09 124.429 445.378 95.0103 -107.936 69.1221 -1215.34 ENERGY: 2228300 6475.6066 12317.4165 5013.7850 257.5721 -113625.1343 1305.3763 2.5496 0.0000 35263.4799 -52989.3483 308.9567 -88252.8283 -52799.9820 310.0825 -12595.3961 -89.7635 455358.4279 14.3876 10.5652 LDB: ============= START OF LOAD BALANCING ============== 51891.1 LDB: TIME 51891.1 LOAD: AVG 1.53892 MAX 1.58105 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2574 LDB: TIME 51891.1 LOAD: AVG 1.53892 MAX 1.58105 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2574 LDB: ============== END OF LOAD BALANCING =============== 51891.1 SMD 2228400 -24.5215 -2.84679 -17.3844 0 -0 33.2409 PRESSURE: 2228400 -11185.8 234.605 -187.792 234.605 -11863.1 217 -188.32 195.109 -12808.8 GPRESSURE: 2228400 1193.4 189.066 -58.9648 190.309 725.746 252.193 35.3305 213.954 -548.62 PRESSAVG: 2228400 697.233 17.9468 -80.0462 17.9468 503.209 161.693 -78.1225 138.44 -1204.76 GPRESSAVG: 2228400 703.676 20.9866 -85.5466 10.0203 506.002 164.559 -70.42 147.339 -1209.09 ENERGY: 2228400 6409.4384 12218.4371 5022.8602 266.9003 -113638.2247 1390.9419 2.4146 0.0000 35348.9011 -52978.3312 309.7051 -88327.2323 -52802.8606 309.9942 -11952.5867 456.8434 455984.5880 -1.4382 0.1975 SMD 2228500 -24.248 -2.96761 -16.9736 0 -0 4.6284 PRESSURE: 2228500 -11080.3 257.837 -90.9456 257.837 -12539.9 -17.894 -96.8871 -36.9277 -13149.5 GPRESSURE: 2228500 826.749 225.413 -58.8075 88.7687 84.8922 125.713 -80.5107 88.0793 -1306.18 PRESSAVG: 2228500 823.915 35.9385 -118.741 35.9385 390.376 155.347 -121.739 134.409 -1195.84 GPRESSAVG: 2228500 815.757 40.0679 -113.898 34.7149 387.287 164.478 -129.633 128.608 -1199.6 ENERGY: 2228500 6374.9798 12229.1278 4986.1806 263.1385 -113535.7078 1337.7089 1.3297 0.0000 35411.3832 -52931.8594 310.2525 -88343.2426 -52738.9848 309.8138 -12256.5597 -131.5133 455969.7755 6.1512 1.1488 SMD 2228600 -24.0088 -3.22435 -16.5463 0 0 -25.1309 PRESSURE: 2228600 -11434.6 -208.307 -326.446 -208.307 -11392.9 23.8272 -332.061 6.36727 -13333.5 GPRESSURE: 2228600 707.345 -16.3371 -203.821 -313.335 546.623 -145.068 -239.024 -130.835 -1190.86 PRESSAVG: 2228600 668.345 92.2884 -76.274 92.2884 495.11 23.2584 -82.1273 6.45015 -1116.93 GPRESSAVG: 2228600 667.146 100.127 -82.7735 97.2973 487.8 22.3924 -67.0441 9.13235 -1119.65 ENERGY: 2228600 6483.0182 12375.7232 5031.4463 252.4001 -113387.1294 1096.4616 1.8863 0.0000 35177.8413 -52968.3524 308.2064 -88146.1937 -52791.0821 309.8465 -12053.6450 21.0351 455953.8442 15.5101 11.7640 SMD 2228700 -23.8985 -2.75902 -16.7917 0 0 -8.14999 PRESSURE: 2228700 -11371.6 -199.222 -9.87189 -199.222 -11220.3 328.593 -4.21834 308.669 -13540.2 GPRESSURE: 2228700 732.74 -227.416 82.705 -226.104 473.948 459.995 68.1275 183.77 -1412.58 PRESSAVG: 2228700 647.127 2.067 -86.7009 2.067 512.957 124.112 -88.9107 106.714 -1205.67 GPRESSAVG: 2228700 662.257 -6.543 -84.3959 2.339 517.606 113.35 -94.4206 110.881 -1200.35 ENERGY: 2228700 6462.5114 12193.2394 5016.8468 257.9354 -113487.1128 1103.1372 1.7908 0.0000 35471.8684 -52979.7835 310.7824 -88451.6519 -52793.4536 310.3953 -12044.0199 -68.6320 456875.0091 -15.1952 -6.8299 SMD 2228800 -23.8469 -2.37007 -16.8159 0 0 -6.53616 PRESSURE: 2228800 -11560.7 -8.72335 6.71016 -8.72335 -11528 -59.9595 11.9973 -68.8168 -13297.1 GPRESSURE: 2228800 550.713 88.8398 72.1598 118.19 497.568 50.0871 -126.07 15.546 -1246.34 PRESSAVG: 2228800 638.429 -1.80226 -138.863 -1.80226 483.669 155.11 -135.591 140.841 -1021.36 GPRESSAVG: 2228800 637.383 -6.50907 -142.348 -5.74944 485.022 154.7 -135.927 148.329 -1013.74 ENERGY: 2228800 6487.5882 12199.8422 5025.8271 248.0283 -113514.7208 1449.5095 0.6809 0.0000 35213.9624 -52889.2824 308.5228 -88103.2448 -52704.8661 309.3945 -12128.5749 -66.0207 456999.1077 33.5804 36.2207 SMD 2228900 -23.5679 -2.21629 -16.4073 0 0 -34.9945 PRESSURE: 2228900 -11860.3 -28.6285 -445.453 -28.6285 -11682.7 123.34 -441.686 115.642 -13360.3 GPRESSURE: 2228900 650.422 -60.4355 -63.9544 -187.446 336.637 311.906 -191.384 232.304 -809.976 PRESSAVG: 2228900 684.1 25.5262 -145.863 25.5262 338.3 111.21 -142.031 102.38 -1068.08 GPRESSAVG: 2228900 677.1 23.7848 -134.537 24.496 346.177 117.155 -142.174 87.2498 -1068.8 ENERGY: 2228900 6395.9477 12362.4036 5000.7049 236.8690 -113472.1295 1136.3002 0.3717 0.0000 35379.9337 -52959.5986 309.9770 -88339.5323 -52770.7957 309.6998 -12301.1038 59.0277 456772.3676 -15.2248 -15.1739 SMD 2229000 -23.8604 -2.06155 -15.8227 0 0 -75.6833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2229000 -12188.3 -56.9191 -431.734 -56.9191 -11856.7 -425.254 -436.242 -440.706 -13559.7 GPRESSURE: 2229000 291.693 -206.352 -252.548 -221.537 198.491 -215.058 -182.068 -213.765 -1177.91 PRESSAVG: 2229000 667.485 -53.0806 -129.251 -53.0806 520.55 154.188 -127.704 144.832 -1086.72 GPRESSAVG: 2229000 667.171 -52.4316 -124.49 -62.4292 520.294 154.36 -132.379 143.4 -1086.58 TIMING: 2229000 CPU: 51862.8, 0.0230688/step Wall: 51862.8, 0.0230688/step, 24.1645 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2229000 6426.3987 12438.0010 5028.0485 251.0816 -113456.2867 1289.0249 1.2984 0.0000 35078.6109 -52943.8227 307.3370 -88022.4336 -52760.6138 310.3467 -12534.9027 -229.2432 455555.8885 33.7729 33.6297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2229000 WRITING COORDINATES TO DCD FILE AT STEP 2229000 WRITING COORDINATES TO RESTART FILE AT STEP 2229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2229000 FINISHED WRITING RESTART VELOCITIES SMD 2229100 -23.8723 -1.90925 -16.0344 0 0 -61.0453 PRESSURE: 2229100 -12017.2 196.361 -181.765 196.361 -12186 37.8023 -178.672 19.9085 -13574.5 GPRESSURE: 2229100 348.867 169.491 50.3738 44.7855 -86.6432 141.197 -65.0788 185.386 -1337.87 PRESSAVG: 2229100 507.41 -69.1022 -127.09 -69.1022 362.478 125.934 -126.935 108.909 -962.882 GPRESSAVG: 2229100 507.635 -67.5867 -131.233 -51.0635 352.021 123.396 -124.17 112.095 -965.379 ENERGY: 2229100 6407.1901 12296.2720 5015.0921 249.2446 -113408.4524 1216.5555 1.4536 0.0000 35145.5385 -53077.1060 307.9233 -88222.6445 -52894.4696 308.8409 -12592.5710 -358.5485 457579.0914 -30.9979 -35.2411 SMD 2229200 -24.1264 -1.9262 -16.3811 0 0 -37.0285 PRESSURE: 2229200 -11618.5 325.806 -300.26 325.806 -11481.3 343.755 -304.504 333.847 -13004.8 GPRESSURE: 2229200 907.762 -56.665 -111.835 129.314 777.425 290.634 -188.078 298.405 -952.766 PRESSAVG: 2229200 765.616 -29.4794 -161.363 -29.4794 480.035 82.0724 -160.148 66.9892 -1127.11 GPRESSAVG: 2229200 758.865 -31.187 -168.487 -34.0632 485.173 71.7486 -154.015 68.258 -1130.53 ENERGY: 2229200 6447.4527 12281.6247 4987.2146 249.7929 -113847.2443 1463.1343 0.6628 0.0000 35326.2056 -53091.1568 309.5062 -88417.3624 -52905.4138 309.4172 -12034.8532 244.1401 456638.3144 39.5126 37.8343 SMD 2229300 -24.3626 -1.7473 -16.5714 0 0 -23.8724 PRESSURE: 2229300 -11755.5 -145.439 -334.593 -145.439 -11192.8 49.1172 -334.163 40.2051 -13414.3 GPRESSURE: 2229300 616.989 -277.876 -324.715 -191.878 792.991 185.337 -190.062 -130.672 -1178.19 PRESSAVG: 2229300 654.117 -93.5587 -147.477 -93.5587 478.647 77.3533 -157.197 70.6776 -1127.54 GPRESSAVG: 2229300 660.438 -95.2886 -151.999 -97.7049 479.68 89.727 -159.37 63.9823 -1125.46 ENERGY: 2229300 6329.2148 12216.3419 4998.9152 253.8892 -113531.7761 1236.7882 1.1702 0.0000 35456.5574 -53038.8992 310.6483 -88495.4566 -52846.1592 309.5960 -12120.8659 77.2640 455643.0819 1.7402 4.8871 SMD 2229400 -24.256 -1.93635 -16.1851 0 0 -50.7824 PRESSURE: 2229400 -10878 -191.535 -658.078 -191.535 -10987.3 318.384 -642.294 301.887 -12676 GPRESSURE: 2229400 1129.66 -323.686 -443.248 -98.9593 906.297 67.8793 -447.669 182.95 -868.159 PRESSAVG: 2229400 718.093 -57.4464 -117.872 -57.4464 345.16 181.928 -101.538 164.921 -1088.8 GPRESSAVG: 2229400 716.507 -45.4537 -105.417 -46.5318 343.962 175.271 -108.903 154.488 -1083.81 ENERGY: 2229400 6365.5851 12269.8140 5064.1863 254.3212 -113728.8299 1386.7790 2.9856 0.0000 35223.4483 -53161.7103 308.6059 -88385.1587 -52976.3436 309.9580 -11513.7792 389.2672 454587.4635 -8.5144 -7.7807 SMD 2229500 -23.9435 -2.32217 -15.9037 0 0 -70.401 PRESSURE: 2229500 -11826.8 264.293 -562.496 264.293 -11714.2 -26.8976 -564.237 -49.9049 -12866.2 GPRESSURE: 2229500 637.07 -24.0918 -323.818 -12.4329 684.92 -62.7454 -264.794 -75.6879 -615.15 PRESSAVG: 2229500 673.271 -43.2637 -97.305 -43.2637 347.301 146.192 -94.5739 128.13 -1042.39 GPRESSAVG: 2229500 676.419 -52.6376 -107.93 -43.7195 358.281 154.087 -95.5269 134.322 -1043.72 ENERGY: 2229500 6403.6656 12259.3420 5073.4745 256.1458 -113706.7583 1164.6095 2.9130 0.0000 35349.7517 -53196.8562 309.7125 -88546.6079 -53011.0528 310.0543 -12135.7457 235.6133 452839.0764 -7.2724 -3.0079 SMD 2229600 -23.4276 -2.56896 -15.7805 0 0 -79.031 PRESSURE: 2229600 -11819 64.1833 -99.7743 64.1833 -12516.7 55.4871 -97.931 51.2163 -13566.4 GPRESSURE: 2229600 528.694 -12.7365 -33.2424 42.178 -125.249 131.304 56.3282 115.188 -1334.84 PRESSAVG: 2229600 671.447 -18.8992 -81.4789 -18.8992 335.71 16.881 -81.085 4.62364 -1003.99 GPRESSAVG: 2229600 671.291 -16.5658 -76.8964 -26.4362 335.67 15.931 -78.7919 16.8405 -1006.37 ENERGY: 2229600 6444.9392 12374.5987 5031.8354 248.8365 -113316.5267 1065.1947 0.9071 0.0000 34938.0623 -53212.1528 306.1056 -88150.2152 -53028.3881 309.1767 -12634.0338 -310.4655 454499.7449 1.0559 0.1959 SMD 2229700 -23.6617 -2.50078 -15.8979 0 0 -70.9426 PRESSURE: 2229700 -11694.6 -172.853 -43.7091 -172.853 -11797.2 509.999 -47.9432 511.914 -13648.7 GPRESSURE: 2229700 776.868 15.7696 27.2901 -149.57 608.214 344.504 33.6121 331.283 -1359.82 PRESSAVG: 2229700 746.786 -39.1053 -0.502989 -39.1053 465.825 23.4968 1.01555 22.9708 -1170.43 GPRESSAVG: 2229700 737.219 -34.9952 -1.82962 -39.3133 462.293 17.5912 -3.13955 15.7438 -1170.89 ENERGY: 2229700 6508.8846 12123.9099 5019.2085 247.3217 -113448.1625 1084.9744 1.5649 0.0000 35266.3829 -53195.9155 308.9821 -88462.2985 -53018.0431 308.9133 -12380.1782 8.4193 453778.8783 14.0603 9.5402 SMD 2229800 -23.25 -2.31244 -16.0034 0 0 -63.6869 PRESSURE: 2229800 -11774.3 -80.7778 -5.86277 -80.7778 -11944.9 -20.6224 -9.07105 -32.0688 -13125.7 GPRESSURE: 2229800 488.659 -40.6332 -11.0607 -220.261 449.562 -39.3573 17.5007 13.6146 -1009.35 PRESSAVG: 2229800 732.06 -35.801 -40.3248 -35.801 384.174 -23.7645 -46.444 -30.3895 -1141.45 GPRESSAVG: 2229800 738.79 -40.9359 -33.4586 -41.4162 377.635 -26.311 -48.7523 -38.7409 -1142.12 ENERGY: 2229800 6394.2746 12312.0713 5096.7290 248.9910 -113642.5522 1280.9817 0.9312 0.0000 35125.5520 -53183.0214 307.7482 -88308.5734 -53001.0002 309.0767 -12281.6279 -23.7107 453642.3425 -8.4044 -8.5637 SMD 2229900 -23.5389 -2.33358 -16.2952 0 0 -43.4765 PRESSURE: 2229900 -11640.9 -193.082 15.7566 -193.082 -11964.9 -266.022 12.551 -280.366 -13003.7 GPRESSURE: 2229900 688.751 -168.93 -34.5251 -116.022 431.109 -156.192 59.2268 5.82272 -1008.73 PRESSAVG: 2229900 611.336 -19.7587 49.9105 -19.7587 501.615 -26.335 46.1358 -40.5116 -1072.46 GPRESSAVG: 2229900 607.871 -19.3953 43.2221 -12.0184 502.259 -14.4139 53.2477 -33.1606 -1074.06 ENERGY: 2229900 6355.4669 12254.4773 5038.3838 231.9698 -113333.1321 1110.5934 0.9400 0.0000 35254.2525 -53087.0483 308.8758 -88341.3009 -52901.0169 309.3317 -12203.1670 37.0437 454152.5955 13.4981 12.0230 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2230000 -23.9163 -2.36082 -16.0975 0 0 -57.282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2230000 -11474.6 -97.5666 280.89 -97.5666 -12139.5 32.7275 280.728 19.5349 -12888.9 GPRESSURE: 2230000 627.686 7.37835 174.268 2.29543 220.53 -144.699 116.293 -188.851 -1014.99 PRESSAVG: 2230000 816.956 44.1691 -12.5292 44.1691 529.932 -64.4684 -15.0492 -76.9877 -1265.93 GPRESSAVG: 2230000 825.32 38.2215 -5.72777 45.1245 534.288 -75.76 -22.2987 -72.4979 -1268.67 TIMING: 2230000 CPU: 51885.9, 0.0230645/step Wall: 51885.9, 0.0230645/step, 24.1537 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230000 6470.5735 12251.9894 5064.9940 247.5231 -113399.5426 1170.5626 0.6641 0.0000 35125.5351 -53067.7009 307.7481 -88193.2360 -52891.0427 309.1146 -12167.6892 -55.5926 454694.1751 26.9862 30.3126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2230000 WRITING COORDINATES TO DCD FILE AT STEP 2230000 WRITING COORDINATES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART VELOCITIES SMD 2230100 -23.8592 -2.53117 -15.7891 0 0 -78.7842 PRESSURE: 2230100 -11997.6 -11.4325 -197.284 -11.4325 -12217.9 560.366 -194.876 549.628 -13683.4 GPRESSURE: 2230100 531.619 91.9575 -254.804 106.274 199.247 277.336 -217.716 375.372 -1310.91 PRESSAVG: 2230100 724.871 -118.467 -80.6164 -118.467 339.199 -42.7021 -76.06 -51.0208 -1129.92 GPRESSAVG: 2230100 724.124 -118.313 -88.801 -115.472 335.851 -46.9163 -64.1725 -40.9952 -1120.57 ENERGY: 2230100 6572.2810 12220.5598 5082.4345 270.0926 -113581.8322 1167.0048 0.6425 0.0000 35280.9572 -52987.8598 309.1098 -88268.8170 -52805.7587 309.5651 -12632.9809 -193.3496 454145.1985 -21.9489 -20.1974 SMD 2230200 -23.8292 -2.29722 -15.6522 0 0 -88.3635 PRESSURE: 2230200 -11457.2 -117.408 175.251 -117.408 -12329.5 -66.4163 172.089 -81.0329 -13070.2 GPRESSURE: 2230200 705.969 -176.776 70.7328 38.7027 282.963 -128.953 -127.595 -13.061 -867.052 PRESSAVG: 2230200 726.796 -76.3866 -26.8091 -76.3866 396.315 -50.4139 -24.682 -60.2227 -1149.06 GPRESSAVG: 2230200 719.884 -63.6883 -34.2015 -80.4819 401.714 -51.6577 -27.2438 -61.6018 -1151.53 ENERGY: 2230200 6364.1362 12320.5638 5083.3894 263.6029 -113762.4411 1403.7975 0.8474 0.0000 35228.8289 -53097.2751 308.6531 -88326.1040 -52906.2796 309.7352 -12285.6188 40.6266 452960.8535 -8.6488 -9.9759 SMD 2230300 -23.5871 -2.21165 -16.05 0 0 -60.7974 PRESSURE: 2230300 -11200.9 91.6004 10.0104 91.6004 -11866 -235.493 -0.0514891 -246.624 -12989.6 GPRESSURE: 2230300 1029.47 130.299 28.3664 38.9549 587.311 66.7141 237.011 -227.687 -852.451 PRESSAVG: 2230300 719.047 -83.3158 56.2232 -83.3158 389.94 -73.3224 52.8599 -88.7578 -1156.8 GPRESSAVG: 2230300 732.682 -86.9827 75.668 -77.9884 390.311 -64.7704 48.6837 -92.1501 -1165.8 ENERGY: 2230300 6389.8751 12227.4284 5089.6610 249.7724 -113395.1885 1145.5007 1.2569 0.0000 35228.0895 -53063.6046 308.6466 -88291.6940 -52878.9045 308.9806 -12018.8508 254.7777 453751.6414 -15.9363 -14.2680 SMD 2230400 -23.6817 -1.94718 -16.5244 0 0 -27.9049 PRESSURE: 2230400 -11967.3 60.4584 -131.514 60.4584 -12184.7 -44.9582 -138.486 -47.4319 -13750.1 GPRESSURE: 2230400 542.197 125.232 -41.25 -76.6327 155.714 -59.6033 -94.287 -70.72 -1272.89 PRESSAVG: 2230400 754.512 -112.37 84.2373 -112.37 416.369 -83.8546 75.0243 -91.5775 -1220.69 GPRESSAVG: 2230400 742.747 -121.082 65.6342 -116.789 411.362 -80.76 81.8502 -91.6519 -1209.97 ENERGY: 2230400 6445.9560 12275.7723 5002.8795 245.0259 -113514.6762 1092.4296 0.5232 0.0000 35259.7760 -53192.3138 308.9242 -88452.0898 -53010.7430 309.5881 -12634.0390 -191.6609 452561.2866 -16.6028 -18.6213 SMD 2230500 -23.8993 -2.30773 -16.497 0 0 -29.8738 PRESSURE: 2230500 -11665.4 -325.601 -91.4078 -325.601 -11685.7 -99.6409 -91.6153 -100.526 -13303.8 GPRESSURE: 2230500 778.038 -16.2679 35.1247 -4.98506 593.211 121.471 -51.0704 -44.6802 -1290.48 PRESSAVG: 2230500 646.457 -79.5369 128.362 -79.5369 430.446 -63.0733 124.42 -65.151 -1049.54 GPRESSAVG: 2230500 656.818 -77.096 141.537 -72.6284 425.016 -61.3115 120.894 -64.5182 -1051.39 ENERGY: 2230500 6356.0169 12352.9296 5014.3963 243.0411 -113470.1667 1062.3502 0.4887 0.0000 35198.8567 -53242.0872 308.3905 -88440.9439 -53053.6113 309.2049 -12218.2809 26.9241 452891.5791 9.1203 10.1483 SMD 2230600 -24.0812 -2.6977 -16.2838 0 0 -44.7585 PRESSURE: 2230600 -11241.6 -357.123 247.666 -357.123 -12118.4 -81.3073 250.855 -90.3133 -13494.6 GPRESSURE: 2230600 905.693 -39.0954 238.795 -80.4243 250.553 33.596 259.244 127.44 -1405.85 PRESSAVG: 2230600 745.952 -126.577 127.353 -126.577 370.283 1.25652 129.181 -5.26898 -1060.5 GPRESSAVG: 2230600 735.555 -125.477 120.857 -128.967 376.717 2.34738 130.789 -12.2799 -1064.73 ENERGY: 2230600 6377.8673 12089.5550 5003.6446 258.9630 -113512.7763 1113.7415 0.8774 0.0000 35338.5314 -53329.5963 309.6142 -88668.1276 -53138.2729 308.6561 -12284.8598 -83.2019 453915.8198 18.5778 15.8477 SMD 2230700 -24.4921 -2.91127 -15.8135 0 0 -77.5043 PRESSURE: 2230700 -12397.2 -168.351 200.933 -168.351 -12200.9 115.909 208.085 105.727 -13301.4 GPRESSURE: 2230700 126.877 -90.2069 213.442 -213.798 48.9091 190.792 28.9691 136.072 -1172.67 PRESSAVG: 2230700 771.474 -86.4329 223.607 -86.4329 358.39 -11.8271 228.323 -22.3831 -1076.31 GPRESSAVG: 2230700 773.552 -96.0407 224.044 -96.4951 359.58 -19.2843 227.179 -14.0856 -1067.4 ENERGY: 2230700 6445.0659 12194.5291 5048.0338 247.5581 -113379.6442 1031.3270 0.7418 0.0000 35124.1763 -53288.2121 307.7362 -88412.3885 -53104.9522 308.4180 -12633.1688 -332.2960 453275.2414 17.8513 21.9114 SMD 2230800 -24.7408 -2.76543 -15.9913 0 0 -65.2231 PRESSURE: 2230800 -11535.4 -366.066 9.68516 -366.066 -12510.4 -43.8326 19.8963 -50.455 -13338.8 GPRESSURE: 2230800 577.322 -262.949 71.4599 -129.97 162.993 -68.2193 152.007 203.295 -1057.94 PRESSAVG: 2230800 650.162 -137.551 120.832 -137.551 408.195 70.8971 132.944 63.2903 -1112.17 GPRESSAVG: 2230800 647.056 -122.94 117.169 -136.197 408.284 76.0523 125.609 62.5676 -1113.65 ENERGY: 2230800 6317.4230 12207.9698 5071.8354 246.9713 -113389.8680 1010.2605 0.8500 0.0000 35243.6915 -53290.8666 308.7833 -88534.5580 -53099.1073 308.3505 -12461.5245 -105.8761 454356.1307 -17.9382 -19.4378 SMD 2230900 -24.4978 -2.72473 -16.5888 0 0 -23.7734 PRESSURE: 2230900 -11716.5 -449.499 216.071 -449.499 -12257.3 -293.249 239.473 -294.898 -13052.5 GPRESSURE: 2230900 440.123 -253.773 246.084 -80.5997 371.535 -173.045 147.624 -170.434 -865.729 PRESSAVG: 2230900 677.025 -122.336 63.0775 -122.336 375.387 70.9042 78.6807 64.9213 -1055.72 GPRESSAVG: 2230900 675.566 -123.378 56.9601 -110.692 379.45 57.6108 87.8828 62.3607 -1056.98 ENERGY: 2230900 6390.8409 12261.4261 4989.8544 257.8682 -113477.9399 1047.1187 1.2610 0.0000 35206.1371 -53323.4335 308.4543 -88529.5705 -53142.9443 308.6452 -12342.0900 -18.0236 454145.0474 -1.1036 -0.6560 SMD 2231000 -24.688 -2.45878 -16.7305 0 0 -13.9982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2231000 -11284.5 -512.7 13.9001 -512.7 -11527.9 -561.398 34.1234 -562.849 -13388.1 GPRESSURE: 2231000 1009.95 -327.741 -85.7013 -211.475 662.589 -318.56 101.982 -159.75 -939.703 PRESSAVG: 2231000 494.486 -62.9743 189.913 -62.9743 463.791 -102.033 206.24 -103.279 -1047.22 GPRESSAVG: 2231000 499.973 -74.2349 191.556 -62.5276 455.052 -91.0005 209.936 -108.535 -1048.91 TIMING: 2231000 CPU: 51908.9, 0.0230277/step Wall: 51908.9, 0.0230277/step, 24.1088 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2231000 6398.9722 12123.2810 5005.7712 232.7500 -113627.5583 1300.8740 0.4440 0.0000 35187.9957 -53377.4702 308.2953 -88565.4659 -53186.3127 309.2190 -12066.8416 244.2781 454118.1574 -29.6469 -31.2947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2231000 WRITING COORDINATES TO DCD FILE AT STEP 2231000 WRITING COORDINATES TO RESTART FILE AT STEP 2231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2231000 FINISHED WRITING RESTART VELOCITIES SMD 2231100 -24.5764 -2.60579 -16.2344 0 0 -48.5374 PRESSURE: 2231100 -11469.1 -41.2652 278.613 -41.2652 -11775.7 -123.111 285.245 -121.805 -13471.7 GPRESSURE: 2231100 760.646 31.9401 101.642 -63.2881 570.978 -5.76493 140.031 88.3883 -1352.48 PRESSAVG: 2231100 562.018 -133.956 76.6179 -133.956 515.186 28.342 86.3534 31.37 -1034.86 GPRESSAVG: 2231100 556.788 -129.884 83.8316 -145.223 523.424 16.6769 75.9388 27.9193 -1033.09 ENERGY: 2231100 6373.1604 12217.1888 5018.3248 239.9232 -113417.9631 1106.7162 0.2093 0.0000 35090.1077 -53372.3328 307.4377 -88462.4405 -53188.7625 307.9494 -12238.8572 -6.9515 455325.0938 14.1158 15.7083 SMD 2231200 -24.5724 -2.8011 -15.5815 0 0 -93.9697 PRESSURE: 2231200 -12313.1 69.6832 332.881 69.6832 -12054.1 85.7009 350.226 79.1472 -13558.4 GPRESSURE: 2231200 216.088 82.2507 190.222 142.31 486.922 -100.943 156.048 74.4411 -1216.24 PRESSAVG: 2231200 635.72 -7.42656 71.0128 -7.42656 382.668 -51.9492 83.4769 -56.3643 -1107.71 GPRESSAVG: 2231200 639.349 -4.45556 80.8715 -4.8171 371.594 -48.4131 81.1642 -54.4901 -1107.7 ENERGY: 2231200 6537.0900 12188.1953 4953.8092 238.5397 -113516.6625 1172.1865 0.5687 0.0000 35040.5740 -53385.6991 307.0037 -88426.2731 -53200.8532 308.0053 -12641.8625 -171.0765 454330.1919 -29.7739 -32.2518 SMD 2231300 -24.2274 -2.80975 -15.4971 0 0 -99.9035 PRESSURE: 2231300 -11247.3 88.3741 119.429 88.3741 -11888.8 -145.031 140.562 -146.84 -13575 GPRESSURE: 2231300 1082.64 87.5162 -153.829 82.1705 731.375 -394.645 -54.7511 -420.88 -1236.3 PRESSAVG: 2231300 735.767 -26.2384 144.719 -26.2384 403.218 34.3478 163.332 31.4554 -1158 GPRESSAVG: 2231300 732.035 -27.4114 145.559 -32.1246 404.235 41.1041 167.204 30.1471 -1159.47 ENERGY: 2231300 6424.9155 12240.3100 4991.3159 243.7643 -113452.8847 1138.7290 0.7920 0.0000 35146.7125 -53266.3456 307.9336 -88413.0581 -53084.7989 308.0088 -12237.0288 192.5730 454929.7983 -6.3375 -7.7337 SMD 2231400 -23.855 -2.67191 -15.7786 0 0 -80.4183 PRESSURE: 2231400 -12001.5 -156.176 137.316 -156.176 -11866.8 -81.6133 154.153 -93.8981 -12853.2 GPRESSURE: 2231400 368.122 -202.629 188.851 -123.853 372.757 -287.365 88.4764 -70.4237 -924.415 PRESSAVG: 2231400 584.132 -68.6253 165.363 -68.6253 421.868 78.8696 183.487 70.6529 -1098.54 GPRESSAVG: 2231400 590.046 -65.0556 167.15 -70.7204 424.969 81.8008 181.642 70.7787 -1105.54 ENERGY: 2231400 6341.6786 12248.9420 5084.0114 249.8558 -113556.8833 1244.3379 1.7542 0.0000 35200.8491 -53185.4545 308.4079 -88386.3036 -52999.6388 309.1108 -12240.4980 -61.1789 453721.1614 -30.8471 -30.1763 SMD 2231500 -23.5483 -2.35295 -16.2808 0 0 -45.5914 PRESSURE: 2231500 -11576.6 142.379 202.894 142.379 -11424.2 273.714 226.186 263.674 -13204.4 GPRESSURE: 2231500 1066.65 47.8313 199.438 13.5019 609.055 116.754 199.362 24.2819 -1303.97 PRESSAVG: 2231500 623.327 -68.6922 78.3676 -68.6922 430.76 17.4588 98.047 8.50677 -1122.04 GPRESSAVG: 2231500 626.997 -61.3217 57.9701 -66.01 421.86 7.75516 107.758 15.7614 -1119.17 ENERGY: 2231500 6422.2411 12242.5680 5022.1389 235.8312 -113189.3289 906.5413 1.4616 0.0000 35076.7192 -53281.8277 307.3204 -88358.5469 -53097.8548 309.1037 -12068.4397 123.9121 454110.9860 -22.6501 -23.4390 SMD 2231600 -23.2049 -2.57736 -16.8854 0 0 -3.65146 PRESSURE: 2231600 -11828.4 -244.695 -224.985 -244.695 -11075.1 214.856 -196.973 202.81 -12726.8 GPRESSURE: 2231600 659.956 -27.2922 -138.75 -168.214 991.857 86.8498 -138.838 170.872 -663.568 PRESSAVG: 2231600 591.107 -154.381 -5.12043 -154.381 553.617 97.3467 20.5262 89.8493 -1089.01 GPRESSAVG: 2231600 593.714 -166.53 3.5904 -143.465 556.689 102.752 10.1476 85.7583 -1088.72 ENERGY: 2231600 6381.3033 12270.9204 5061.4310 247.7116 -113684.6219 1380.9549 1.5851 0.0000 35065.8897 -53274.8260 307.2255 -88340.7157 -53091.2271 308.4653 -11876.7411 329.4151 453755.0803 18.5699 20.5597 SMD 2231700 -23.1525 -3.2473 -16.8128 0 0 -8.7669 PRESSURE: 2231700 -11780.9 -408.43 -2.87496 -408.43 -11387.2 -380.821 6.20208 -388.873 -12411.4 GPRESSURE: 2231700 517.789 -383.47 -27.0879 -237.327 541.754 13.5789 -112.088 -142.978 -620.082 PRESSAVG: 2231700 575.49 -79.6376 71.7686 -79.6376 484.233 28.0095 90.241 16.384 -1071.8 GPRESSAVG: 2231700 568.427 -69.8489 70.9659 -81.468 491.686 39.6769 99.5733 17.6571 -1073.67 ENERGY: 2231700 6331.6606 12259.4402 5010.3108 220.6005 -113400.4856 1136.5353 0.3696 0.0000 35220.4089 -53221.1597 308.5793 -88441.5686 -53046.4601 308.0791 -11859.8357 146.4872 453984.6706 -4.0262 -4.5176 SMD 2231800 -23.815 -3.92961 -16.4121 0 0 -36.6768 PRESSURE: 2231800 -11325.5 -162.735 96.9067 -162.735 -11441.1 -207.672 114.365 -210.62 -13416.8 GPRESSURE: 2231800 739.199 -129.523 89.3041 -104.636 522.468 -95.2355 181.252 -215.996 -1193.75 PRESSAVG: 2231800 700.913 -30.0941 137.963 -30.0941 445.652 -5.90116 150.359 -9.07278 -1174.04 GPRESSAVG: 2231800 692.853 -34.5321 135.24 -21.9164 448.458 -27.0881 149.744 -13.6142 -1171.76 ENERGY: 2231800 6387.2548 12192.5333 5056.3024 235.6600 -113243.8009 1028.5934 0.6709 0.0000 35189.2567 -53153.5293 308.3064 -88342.7860 -52972.3112 308.5004 -12061.1355 22.6404 454352.9687 -9.1586 -10.1509 SMD 2231900 -24.188 -4.35746 -16.5993 0 0 -23.7424 PRESSURE: 2231900 -12249 -168.002 350.204 -168.002 -11622 -15.6632 365.593 -22.7425 -13958.5 GPRESSURE: 2231900 281.44 25.6343 288.78 39.4743 289.528 0.941108 347.195 -88.8113 -1536.99 PRESSAVG: 2231900 721.937 -21.2678 170.773 -21.2678 482.578 -26.73 187.129 -33.409 -1176.52 GPRESSAVG: 2231900 739.312 -37.4828 175.221 -25.6728 475.508 -24.9971 186.94 -28.0523 -1173.88 ENERGY: 2231900 6434.3756 12271.5274 5013.5193 253.6839 -112993.9184 928.5311 0.7097 0.0000 35008.7730 -53082.7984 306.7251 -88091.5714 -52901.6205 308.6659 -12609.8380 -322.0066 455826.9593 9.3316 13.6480 SMD 2232000 -24.581 -4.51456 -17.0056 0 -0 4.41941 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2232000 -12348.2 -176.448 135.639 -176.448 -12077.2 -209.058 156.389 -223.553 -13317 GPRESSURE: 2232000 436.808 86.0282 -107.84 66.7019 419.984 -101.083 42.7901 -309.719 -1303.46 PRESSAVG: 2232000 711.853 56.654 56.0702 56.654 507.577 55.8083 70.6203 43.873 -1153.36 GPRESSAVG: 2232000 705.376 69.8484 56.0057 44.4143 509.423 62.4676 79.4215 43.8938 -1151.65 TIMING: 2232000 CPU: 51932, 0.0231174/step Wall: 51932, 0.0231174/step, 24.1962 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2232000 6421.0823 12308.0102 4978.9779 243.1257 -113256.8007 1095.1643 1.1652 0.0000 35147.6278 -53061.6472 307.9417 -88209.2750 -52875.2679 308.7850 -12580.7915 -148.8897 454514.2962 22.0226 21.0504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2232000 WRITING COORDINATES TO DCD FILE AT STEP 2232000 WRITING COORDINATES TO RESTART FILE AT STEP 2232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2232000 FINISHED WRITING RESTART VELOCITIES SMD 2232100 -25.3207 -4.9745 -17.4697 0 -0 36.598 PRESSURE: 2232100 -11609 -224.749 246.105 -224.749 -12205.9 -329.526 255.687 -337.373 -13179 GPRESSURE: 2232100 789.126 -76.9204 100.526 44.9333 281.735 -121.297 -3.74472 -293.674 -993.076 PRESSAVG: 2232100 710.273 -69.246 175.535 -69.246 359.083 -58.4773 190.187 -69.4738 -1075.31 GPRESSAVG: 2232100 708.525 -67.7667 176.688 -59.3951 360.357 -55.2074 192.02 -79.1903 -1086.06 ENERGY: 2232100 6412.9475 12354.3826 4996.4521 251.9416 -113514.0597 1183.7352 0.5359 0.0000 35129.3205 -53184.7443 307.7813 -88314.0648 -53001.2953 307.9772 -12331.2991 25.9281 454336.7951 -1.9837 -5.7256 SMD 2232200 -25.2806 -4.89308 -17.3218 0 -0 26.2489 PRESSURE: 2232200 -11159.3 158.123 343.609 158.123 -11327.9 -122.229 355.028 -134.503 -12740.3 GPRESSURE: 2232200 1008.74 66.2774 264.958 37.6368 855.426 -14.7509 235.46 30.0399 -533.963 PRESSAVG: 2232200 778.164 -39.5367 165.408 -39.5367 475.801 56.2412 182.021 41.6343 -1240.71 GPRESSAVG: 2232200 775.604 -44.8577 164.733 -47.5289 468.261 46.8254 177.119 43.3902 -1231.38 ENERGY: 2232200 6333.8214 12235.0460 5013.0998 254.6153 -113450.4795 1284.4603 1.4591 0.0000 35180.7945 -53147.1831 308.2322 -88327.9776 -52964.6348 308.2322 -11742.5178 443.4024 454456.1121 4.4195 4.1608 LDB: ============= START OF LOAD BALANCING ============== 51981.1 LDB: ============== END OF LOAD BALANCING =============== 51981.1 SMD 2232300 -25.2095 -4.54704 -16.8035 0 0 -9.83278 PRESSURE: 2232300 -10825.7 -60.0021 -89.877 -60.0021 -11834.1 -424.418 -82.0773 -438.814 -13237.8 GPRESSURE: 2232300 1119.11 -131.369 -84.0438 20.4389 312.139 -198.582 74.7179 -215.132 -1083.77 PRESSAVG: 2232300 630.377 -114.806 173.607 -114.806 434.603 -110.789 191.57 -126.69 -1091.99 GPRESSAVG: 2232300 622.472 -115.44 180.855 -113.043 429.822 -98.781 191.526 -124.236 -1088.23 ENERGY: 2232300 6346.8559 12250.9627 4991.7619 250.7367 -113436.3211 1241.3351 0.8409 0.0000 35228.3373 -53125.4907 308.6488 -88353.8280 -52943.7211 309.1522 -11965.8722 115.8263 454539.8802 -9.0042 -11.9794 LDB: ============= START OF LOAD BALANCING ============== 51983.4 LDB: TIME 51983.4 LOAD: AVG 1.54175 MAX 1.59131 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25852 LDB: TIME 51983.4 LOAD: AVG 1.54175 MAX 1.59131 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25852 LDB: ============== END OF LOAD BALANCING =============== 51983.4 SMD 2232400 -24.6363 -4.01882 -16.8727 0 0 -5.09559 PRESSURE: 2232400 -11066.5 160.88 642.013 160.88 -11275.5 277.533 647.684 273.874 -12761.1 GPRESSURE: 2232400 1032.07 172.879 288.694 23.2784 622.174 183.484 298.131 92.8566 -895.966 PRESSAVG: 2232400 670.86 -119.118 109.086 -119.118 445.236 -112.373 115.882 -117.266 -1099.93 GPRESSAVG: 2232400 672.289 -121.622 98.8102 -118.911 457.176 -123.627 112.85 -112.381 -1111.4 ENERGY: 2232400 6374.9602 12300.0043 5031.2796 253.5496 -113317.3730 1163.1601 0.9179 0.0000 35073.3234 -53120.1780 307.2906 -88193.5014 -52933.0548 308.5521 -11700.9979 252.7606 453719.5284 5.3870 6.0200 SMD 2232500 -24.2065 -3.14026 -17.0669 0 -0 8.33051 PRESSURE: 2232500 -11770.3 -35.9676 200.685 -35.9676 -11603.1 -52.8638 197.76 -72.4088 -13279.1 GPRESSURE: 2232500 405.62 15.2077 61.7185 18.8753 213.261 -146.334 97.5424 -144.269 -1163.13 PRESSAVG: 2232500 641.942 -18.5713 -24.6942 -18.5713 413.515 -2.54499 -23.9654 -11.9196 -1082.46 GPRESSAVG: 2232500 650.424 -20.8723 -22.553 -4.22238 412.831 4.33779 -25.784 -11.5294 -1081.81 ENERGY: 2232500 6347.1333 12220.7725 5036.6680 260.6470 -113264.0422 1086.1701 1.5399 0.0000 35170.7680 -53140.3434 308.1444 -88311.1114 -52952.8461 309.4568 -12217.5041 -181.4147 454133.8303 -9.0005 -6.1860 SMD 2232600 -23.6596 -2.60249 -17.4533 0 -0 35.1045 PRESSURE: 2232600 -11687.5 -28.1505 -100.413 -28.1505 -11594.5 -16.6873 -105.371 -41.1229 -13229.5 GPRESSURE: 2232600 587.055 -137.659 -48.8399 -254.4 469.525 -309.88 -119.321 -107.452 -792.022 PRESSAVG: 2232600 682.674 -53.42 55.7094 -53.42 404.248 -63.7324 53.528 -85.5478 -1108.74 GPRESSAVG: 2232600 690.025 -44.5874 57.453 -70.9524 407.913 -59.8512 58.7703 -77.9305 -1104.36 ENERGY: 2232600 6345.7063 12238.9595 5051.5722 254.7268 -113262.8315 1136.9829 2.9091 0.0000 35151.2987 -53080.6760 307.9738 -88231.9747 -52894.2513 309.8254 -12170.5029 88.1862 453982.3492 -7.2709 -2.1400 SMD 2232700 -23.526 -2.55926 -17.7821 0 -0 57.8825 PRESSURE: 2232700 -11647.7 -409.229 189.738 -409.229 -11855.3 347.811 192.25 319.978 -13339.5 GPRESSURE: 2232700 801.251 -120.581 86.7194 -226.451 479.952 263.408 43.1626 119.265 -1130.78 PRESSAVG: 2232700 751.43 -116.107 42.0301 -116.107 331.232 44.8188 43.5458 17.2759 -1009.57 GPRESSAVG: 2232700 745.25 -119.801 47.1615 -115.31 329.532 34.0225 29.5857 21.9971 -1008.23 ENERGY: 2232700 6334.3142 12182.0759 5004.0412 269.5020 -113378.3099 1289.1913 2.6795 0.0000 35168.0102 -53128.4956 308.1202 -88296.5058 -52943.4058 309.1127 -12280.8665 50.1408 454046.1679 24.3625 22.1829 SMD 2232800 -23.4202 -2.7089 -17.7195 0 -0 53.466 PRESSURE: 2232800 -11728.2 -432.275 127.812 -432.275 -12035.9 1.5051 132.565 -20.5424 -13176.3 GPRESSURE: 2232800 708.744 -410.919 305.24 -186.839 183.209 -65.5312 155.176 -148.578 -1185.39 PRESSAVG: 2232800 609.971 -129.533 38.6691 -129.533 418.82 49.0111 39.8472 24.5501 -1064.27 GPRESSAVG: 2232800 604.906 -124.142 28.1439 -130.124 415.353 50.3158 46.6773 6.55883 -1066.1 ENERGY: 2232800 6347.9726 12373.7091 4975.6601 248.1856 -112930.5148 884.9177 1.6164 0.0000 35033.7166 -53064.7366 306.9436 -88098.4532 -52878.7954 308.7020 -12313.4656 -97.8126 455594.7435 -11.8272 -15.2789 SMD 2232900 -23.7109 -3.3752 -17.3252 0 -0 26.0012 PRESSURE: 2232900 -12000.8 -341.944 36.5356 -341.944 -11579.2 5.29123 37.1656 -12.3724 -12926.4 GPRESSURE: 2232900 451.936 -394.15 93.6237 -247.541 452.679 117.352 100.931 201.902 -1065.77 PRESSAVG: 2232900 574.59 -161.26 49.4756 -161.26 466.061 73.5256 51.4083 55.7639 -985.911 GPRESSAVG: 2232900 570.748 -169.449 50.8337 -155.147 457.57 75.3951 61.7484 61.5313 -984.39 ENERGY: 2232900 6391.7486 12316.4962 5071.4193 257.1814 -113087.4448 926.9380 1.5137 0.0000 35108.4224 -53013.7253 307.5982 -88122.1477 -52830.8335 309.0278 -12168.7961 -53.7193 456147.0009 18.2467 14.6427 SMD 2233000 -24.0785 -3.45349 -16.8423 0 0 -7.61867 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2233000 -12105.9 -422.04 135.125 -422.04 -11968.6 -110.281 140.842 -126.186 -12989.2 GPRESSURE: 2233000 299.267 -346.934 143.711 -250.008 26.8498 38.4347 -33.952 -23.7705 -1184.77 PRESSAVG: 2233000 630.742 -236.589 81.4409 -236.589 358.622 12.9708 83.2117 -3.6673 -953.775 GPRESSAVG: 2233000 636.966 -228.994 78.3634 -234.425 356.258 19.9628 76.6419 -2.15424 -958.277 TIMING: 2233000 CPU: 51955.3, 0.0232688/step Wall: 51955.3, 0.0232688/step, 24.3482 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2233000 6397.9836 12250.8517 5076.4293 249.4824 -113033.1191 883.0920 1.4452 0.0000 35123.1521 -53050.6828 307.7272 -88173.8349 -52864.4987 308.2533 -12354.5611 -286.2177 456093.4617 11.8629 11.6490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2233000 WRITING COORDINATES TO DCD FILE AT STEP 2233000 WRITING COORDINATES TO RESTART FILE AT STEP 2233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2233000 FINISHED WRITING RESTART VELOCITIES SMD 2233100 -24.406 -3.81206 -16.7081 0 0 -17.0159 PRESSURE: 2233100 -11716.4 98.5331 198.221 98.5331 -11816.1 142.199 194.857 137.759 -13277.7 GPRESSURE: 2233100 517.712 68.2757 82.026 -14.7886 245.774 351.895 166.005 50.6764 -1051.78 PRESSAVG: 2233100 606.74 -38.186 73.4326 -38.186 330.416 82.9287 73.1715 74.7533 -1031.65 GPRESSAVG: 2233100 606.514 -34.0495 74.2347 -36.1211 334.281 74.0179 63.3372 65.7956 -1030.45 ENERGY: 2233100 6351.5787 12267.0516 5035.0722 253.6496 -113074.9529 935.9101 0.5651 0.0000 35107.6870 -53123.4387 307.5917 -88231.1256 -52936.7696 308.7644 -12270.0290 -96.0968 455160.7140 -31.4986 -29.8860 SMD 2233200 -24.6558 -4.29687 -16.866 0 0 -6.11533 PRESSURE: 2233200 -11409.1 -38.3725 172.698 -38.3725 -11745.9 -301.708 167.509 -314.343 -13145.1 GPRESSURE: 2233200 533.058 -171.635 12.7899 -35.3844 371.912 -90.9397 7.07742 -91.377 -988.861 PRESSAVG: 2233200 660.396 -54.609 66.0775 -54.609 361.686 -79.8547 61.3283 -87.9043 -1009.75 GPRESSAVG: 2233200 659.629 -83.3845 70.1839 -57.0642 370.034 -75.2973 61.0276 -87.9241 -1008.05 ENERGY: 2233200 6322.5106 12133.6392 4997.9278 270.0100 -113034.5726 937.3348 0.9500 0.0000 35240.3806 -53131.8195 308.7543 -88372.2001 -52943.3533 308.7909 -12100.0121 -27.9638 455712.1277 4.1111 7.2056 SMD 2233300 -25.1411 -4.48213 -17.1392 0 -0 12.8009 PRESSURE: 2233300 -11632.8 -291.382 -245.51 -291.382 -11991.1 -308.099 -260.963 -312.108 -13652.5 GPRESSURE: 2233300 560.48 -107.329 -312.363 -115.367 34.9586 23.987 -285.413 43.1898 -1259.75 PRESSAVG: 2233300 665.727 -142.305 124.924 -142.305 457.69 55.611 116.632 47.5197 -1094.2 GPRESSAVG: 2233300 657.691 -121.694 127.699 -146.042 461.523 56.3781 122.745 67.4847 -1087.64 ENERGY: 2233300 6372.1107 12202.8839 5049.8454 253.3973 -112852.4533 827.3594 0.8227 0.0000 35115.2672 -53030.7667 307.6581 -88146.0339 -52843.5045 308.1822 -12425.4704 -221.4386 457413.0744 9.7378 10.5249 SMD 2233400 -25.5184 -4.66312 -16.766 0 0 -13.199 PRESSURE: 2233400 -11299.3 -385.697 -112.077 -385.697 -11904.2 -66.2743 -113.182 -65.8892 -12706.8 GPRESSURE: 2233400 809.817 -241.042 -204.165 -220.683 260.62 52.8927 -23.7568 -47.6516 -423.821 PRESSAVG: 2233400 581.898 -44.8156 87.7461 -44.8156 347.7 109.826 79.1109 106.61 -1007.65 GPRESSAVG: 2233400 591.989 -51.1292 80.5566 -49.7761 339.939 109.924 70.1269 87.7588 -1008.56 ENERGY: 2233400 6354.4410 12152.4436 5054.4704 263.8299 -113316.4944 1193.0521 0.9501 0.0000 35124.4496 -53172.8577 307.7386 -88297.3073 -52985.0004 308.2768 -11970.0972 215.5387 456883.3406 -26.0169 -25.5441 SMD 2233500 -25.0463 -4.57989 -16.9019 0 0 -3.82634 PRESSURE: 2233500 -11782.8 95.4062 -231.08 95.4062 -12003.3 -73.2021 -253.432 -70.5198 -13189.3 GPRESSURE: 2233500 425.669 -50.4628 -105.188 63.9811 52.4432 -229.556 -414.554 -74.9415 -1191.75 PRESSAVG: 2233500 566.419 -56.5031 -51.946 -56.5031 431.623 -95.7301 -69.3675 -92.6137 -1015.11 GPRESSAVG: 2233500 571.396 -55.4076 -50.1992 -50.6038 426.777 -104.523 -56.9003 -91.6464 -1023.95 ENERGY: 2233500 6346.3510 12098.3299 5006.3156 236.4605 -112996.2464 1061.8938 1.0603 0.0000 35062.0872 -53183.7481 307.1922 -88245.8353 -52998.3019 307.7818 -12325.1497 -237.8801 456934.5693 -5.6905 -8.5927 SMD 2233600 -24.8959 -4.36517 -17.8669 0 -0 63.1464 PRESSURE: 2233600 -11821.6 106.786 27.049 106.786 -11508.1 76.1034 11.3782 76.5745 -13425.4 GPRESSURE: 2233600 533.694 1.45247 74.3499 89.162 651.642 85.9115 37.7929 149.754 -1104.88 PRESSAVG: 2233600 498.714 -15.4509 34.7809 -15.4509 467.372 15.7938 17.7402 20.9836 -968.413 GPRESSAVG: 2233600 493.54 -18.1024 40.7051 -15.1934 461.285 13.3983 24.2878 29.241 -960.623 ENERGY: 2233600 6426.1406 12240.7586 5025.6938 243.7914 -113191.8487 1091.1757 0.6829 0.0000 35092.2066 -53071.3991 307.4561 -88163.6057 -52894.5190 307.4944 -12251.6927 26.8195 456228.1654 -0.7756 -1.9327 SMD 2233700 -25.2321 -4.03263 -17.3966 0 -0 30.4008 PRESSURE: 2233700 -12260.5 142.969 291.156 142.969 -11945.4 365.766 278.881 368.927 -13153 GPRESSURE: 2233700 134.549 56.7135 104.396 -11.0823 81.6517 250.005 228.62 224.519 -1151.24 PRESSAVG: 2233700 542.977 -62.9185 79.4344 -62.9185 431.023 164.944 67.6766 168.857 -999.631 GPRESSAVG: 2233700 542.521 -64.1984 70.4613 -65.0456 441.431 176.399 57.5784 158.464 -1003.43 ENERGY: 2233700 6444.1760 12214.5458 4942.9372 243.1775 -113312.5979 1063.9251 1.0821 0.0000 35314.7540 -53088.0001 309.4059 -88402.7541 -52908.0449 308.1705 -12452.9724 -311.6812 456000.1538 -8.5438 -6.4940 SMD 2233800 -25.104 -3.82699 -16.8556 0 0 -7.25283 PRESSURE: 2233800 -11573.3 126.895 617.147 126.895 -11403.4 497.517 607.301 496.662 -13149.6 GPRESSURE: 2233800 793.818 204.415 197.291 -0.0887514 457.464 50.9811 490.705 228.277 -1263.3 PRESSAVG: 2233800 563.428 33.1697 155.352 33.1697 441.113 236.786 154.164 235.132 -1077.53 GPRESSAVG: 2233800 557.253 36.643 155.868 32.9318 432.046 230.184 164.557 231.928 -1072.49 ENERGY: 2233800 6363.6547 12149.4693 4958.7281 251.2633 -112923.2871 998.8146 0.7534 0.0000 35079.5251 -53121.0785 307.3450 -88200.6037 -52933.5314 308.1545 -12042.1323 -4.0069 456155.2934 -24.3314 -27.7290 SMD 2233900 -24.4421 -3.32525 -16.9372 0 0 -1.65107 PRESSURE: 2233900 -11569.5 -30.4042 128.899 -30.4042 -11448 68.1864 113.048 65.4607 -13700.7 GPRESSURE: 2233900 943.212 -30.0717 86.6378 116.754 745.322 -20.6522 13.1085 -128.881 -1153.12 PRESSAVG: 2233900 645.375 -14.0758 84.0731 -14.0758 400.205 150.851 70.3625 146.518 -1114.05 GPRESSAVG: 2233900 650.21 -16.7888 93.9978 -9.34533 405.261 154.08 61.3564 164.181 -1111.64 ENERGY: 2233900 6399.8037 12158.2278 4940.4072 264.1585 -113632.6061 1489.2738 0.9587 0.0000 35202.4532 -53177.3232 308.4220 -88379.7764 -52990.5888 307.8325 -12239.4070 178.4715 454416.3317 -22.8219 -18.7230 SMD 2234000 -23.7647 -2.896 -17.1109 0 -0 10.3467 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2234000 -11347.2 -2.99161 222.438 -2.99161 -11773.2 736.178 210.639 737.205 -13493.1 GPRESSURE: 2234000 746.624 117.434 146.154 135.492 328.453 313.101 70.7053 396.299 -1229.03 PRESSAVG: 2234000 740.51 -111.48 59.0565 -111.48 498.293 233.925 46.6318 235.353 -1210.13 GPRESSAVG: 2234000 737.925 -102.449 45.0116 -127.003 499.818 223.462 50.1574 229.094 -1212.18 TIMING: 2234000 CPU: 51978.6, 0.0233324/step Wall: 51978.6, 0.0233324/step, 24.4082 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2234000 6416.4052 12266.8745 5098.4451 254.4282 -113348.1644 1264.3723 0.5650 0.0000 34913.0143 -53134.0597 305.8861 -88047.0741 -52951.3459 308.7136 -12204.5329 -51.3172 455125.6159 9.5586 8.5210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2234000 WRITING COORDINATES TO DCD FILE AT STEP 2234000 WRITING COORDINATES TO RESTART FILE AT STEP 2234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2234000 FINISHED WRITING RESTART VELOCITIES SMD 2234100 -23.3699 -2.75627 -16.3794 0 0 -40.5493 PRESSURE: 2234100 -11032 -79.475 -28.5254 -79.475 -11311.8 594.443 -27.0869 581.935 -13531.3 GPRESSURE: 2234100 869.51 42.2941 -101.741 39.4415 624.986 186.965 -6.06687 418.309 -1358.21 PRESSAVG: 2234100 738.472 -144.573 24.9585 -144.573 455.837 217.116 24.6671 209.163 -1181.64 GPRESSAVG: 2234100 741.201 -138.948 37.1329 -141.52 460.346 224.882 20.885 200.249 -1190.92 ENERGY: 2234100 6234.7868 12177.4207 5031.0718 239.1189 -113294.0933 1413.6894 1.1402 0.0000 35062.3838 -53134.4818 307.1948 -88196.8655 -52946.1075 308.3353 -11958.3615 45.4280 455235.7938 4.2236 3.5416 SMD 2234200 -23.9448 -2.62123 -16.3738 0 0 -41.0058 PRESSURE: 2234200 -11273.5 -379.487 317.111 -379.487 -11745.6 83.8116 311.916 77.8609 -13654.5 GPRESSURE: 2234200 844.431 -363.842 191.836 -363.655 684.485 79.2148 201.843 169.316 -1110.28 PRESSAVG: 2234200 720.024 -107.663 111.025 -107.663 584.586 131.168 108.031 118.096 -1288.91 GPRESSAVG: 2234200 723.68 -119.587 104.689 -88.4016 579.982 131.109 114.255 116.559 -1281.74 ENERGY: 2234200 6376.2968 12194.8418 5003.3214 243.7875 -113506.7361 1251.6358 0.6347 0.0000 35332.5049 -53103.7134 309.5614 -88436.2182 -52920.3465 308.4810 -12224.5296 139.5454 455321.2644 5.2348 7.3086 SMD 2234300 -24.639 -2.85966 -16.3961 0 0 -39.5297 PRESSURE: 2234300 -11293.8 309.679 -34.0853 309.679 -12042.9 -89.0367 -31.8128 -91.2649 -13450.7 GPRESSURE: 2234300 822.315 100.401 -22.2529 112.888 464.785 -61.698 26.9707 67.2056 -1360.76 PRESSAVG: 2234300 766.593 -8.4065 155.568 -8.4065 455.277 28.0398 152.883 23.0404 -1185.56 GPRESSAVG: 2234300 769.455 -9.97681 152.487 -26.3429 457.592 30.0823 146.241 30.2336 -1188.95 ENERGY: 2234300 6301.2656 12283.9566 5045.5027 238.7990 -113264.0204 1074.7213 0.8349 0.0000 35197.7626 -53121.1777 308.3809 -88318.9403 -52930.1490 308.6964 -12262.4837 -24.5526 455766.2032 12.1047 12.6971 SMD 2234400 -24.8036 -3.18682 -16.336 0 0 -43.7685 PRESSURE: 2234400 -11403.9 242.507 438.557 242.507 -12087.7 -46.9075 433.721 -42.5311 -13771.4 GPRESSURE: 2234400 483.503 137.214 395.564 207.091 443.154 -188.882 338.303 25.6054 -1708.72 PRESSAVG: 2234400 880.459 42.1328 69.0118 42.1328 406.267 136.794 64.0403 138.926 -1261.41 GPRESSAVG: 2234400 872.688 46.2988 73.8882 54.1498 397.019 131.022 67.1179 140.139 -1263.36 ENERGY: 2234400 6346.9789 12284.9808 4930.5038 249.0775 -112774.3866 875.9375 1.5476 0.0000 34913.6782 -53171.6824 305.8919 -88085.3606 -52991.1251 307.9900 -12421.0041 -260.6878 455367.4062 8.4396 2.1145 SMD 2234500 -24.7163 -3.36699 -16.2969 0 0 -46.5546 PRESSURE: 2234500 -11446.3 9.48305 52.9217 9.48305 -12114.4 187.343 47.7206 185.933 -13536.8 GPRESSURE: 2234500 708.666 160.736 -123.285 55.6254 324.42 174.469 52.4019 266.615 -1133.81 PRESSAVG: 2234500 781.325 86.812 140.63 86.812 379.09 146.229 138.187 144.876 -1161.7 GPRESSAVG: 2234500 775.98 84.905 137.128 82.1106 388.943 145.103 135.718 142.962 -1157.48 ENERGY: 2234500 6477.6821 12102.6604 4959.7174 237.2823 -113307.9932 1131.9951 2.0616 0.0000 35199.7542 -53196.8400 308.3984 -88396.5942 -53015.3650 307.6547 -12365.8269 -33.5741 455554.1176 -0.4275 2.4795 SMD 2234600 -24.6672 -3.06356 -16.2015 0 0 -53.2557 PRESSURE: 2234600 -11025.5 304.574 343.027 304.574 -11573.4 365.128 342.829 362.143 -13178.2 GPRESSURE: 2234600 870.195 88.9469 90.0279 31.1739 624.081 241.032 95.5215 188.486 -958.115 PRESSAVG: 2234600 678.906 148.436 83.8502 148.436 467.496 117.917 81.0365 118.215 -1174.99 GPRESSAVG: 2234600 684.295 149.684 77.0243 145.516 468.17 124.017 76.7605 117.988 -1171.55 ENERGY: 2234600 6357.0234 12309.3632 4958.8196 254.5968 -113560.3079 1272.9382 1.3547 0.0000 35185.9381 -53220.2739 308.2773 -88406.2120 -53041.3554 308.5566 -11925.7300 178.7202 454540.8979 -9.5287 -6.3606 SMD 2234700 -24.3185 -3.03815 -16.1756 0 0 -55.1276 PRESSURE: 2234700 -10761.6 329.166 328.612 329.166 -11413.8 259.105 327.909 259.072 -12983.4 GPRESSURE: 2234700 1028.15 142.171 308.224 1.35455 739.003 194.901 209.301 179.461 -781.473 PRESSAVG: 2234700 808.524 69.5138 100.297 69.5138 284.958 119.215 99.1026 117.219 -1101.08 GPRESSAVG: 2234700 808.521 82.8932 105.283 57.4288 287.264 122.162 92.7784 117.683 -1100.96 ENERGY: 2234700 6358.7351 12170.5231 5014.7939 259.6445 -113329.8576 1154.9719 0.7269 0.0000 35311.2298 -53059.2324 309.3750 -88370.4622 -52875.5152 309.3439 -11719.6153 328.5604 454696.6032 -2.5327 -1.7240 SMD 2234800 -24.3638 -2.87964 -16.3407 0 0 -43.7205 PRESSURE: 2234800 -11157.6 138.937 557.959 138.937 -11787.2 215.442 559.416 218.568 -13434.6 GPRESSURE: 2234800 846.433 267.04 223.877 -3.17168 575.922 312.724 165.5 169.741 -1062.93 PRESSAVG: 2234800 824.197 107.262 121.576 107.262 388.368 -20.5914 118.029 -20.2178 -1173.22 GPRESSAVG: 2234800 826.684 94.9537 121.821 119.153 384.946 -26.8172 136.043 -15.1763 -1168 ENERGY: 2234800 6428.5578 12195.8991 5013.8768 266.4196 -113396.3882 1213.9803 0.3766 0.0000 35227.5010 -53049.7769 308.6415 -88277.2779 -52869.3417 309.0621 -12126.4863 119.8089 455099.7108 13.1160 14.5433 SMD 2234900 -24.5216 -2.39301 -16.8328 0 0 -9.60527 PRESSURE: 2234900 -11217.2 45.624 441.398 45.624 -12101.5 248.069 436.177 244.92 -12919.3 GPRESSURE: 2234900 963.22 150.968 61.0834 -87.0557 561.332 190.156 219.779 308.599 -1225.85 PRESSAVG: 2234900 740.961 17.4301 178.502 17.4301 414.685 106.414 179.373 106.172 -1158.55 GPRESSAVG: 2234900 738.548 19.9263 179.578 15.5668 416.41 114.76 164.815 104.496 -1165.85 ENERGY: 2234900 6243.9063 12177.2135 5057.6215 262.8136 -113229.4924 1159.6060 0.3819 0.0000 35216.6347 -53111.3149 308.5463 -88327.9496 -52921.8460 308.3632 -12079.3271 99.5659 456119.0927 -0.9691 -3.6296 SMD 2235000 -24.5105 -2.21887 -16.5296 0 0 -30.7348 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2235000 -11424.1 49.0063 242.558 49.0063 -11600.5 -39.6485 246.028 -40.5998 -12837.3 GPRESSURE: 2235000 1006.24 126.77 278.992 -271.92 803.354 -149.715 70.062 -95.1592 -723.474 PRESSAVG: 2235000 778.254 -8.86371 206.084 -8.86371 414.521 0.83925 209.388 -0.187314 -1126.14 GPRESSAVG: 2235000 774.467 -1.15434 204.78 -14.3885 418.354 -10.8165 209.827 1.68782 -1129.96 TIMING: 2235000 CPU: 52002, 0.0233999/step Wall: 52002, 0.0233999/step, 24.4724 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2235000 6272.2994 12194.1538 5001.9595 246.7457 -113793.5725 1644.4758 0.3338 0.0000 35369.1594 -53064.4451 309.8826 -88433.6045 -52876.6837 308.4973 -11953.9809 362.0403 453977.1249 22.2123 20.9525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2235000 WRITING COORDINATES TO DCD FILE AT STEP 2235000 WRITING COORDINATES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART VELOCITIES SMD 2235100 -24.3129 -2.18392 -16.6883 0 0 -19.7821 PRESSURE: 2235100 -10963.1 221.761 346.499 221.761 -12084.5 309.933 342.662 313.875 -13237.4 GPRESSURE: 2235100 844.816 50.2023 125.126 113.03 10.5196 217.446 343.294 222.867 -1235.32 PRESSAVG: 2235100 767.636 12.835 169.605 12.835 323.893 65.0367 166.986 67.7945 -1128.32 GPRESSAVG: 2235100 765.331 -9.45676 167.707 28.4856 324.943 80.4331 158.578 65.8599 -1123.12 ENERGY: 2235100 6415.9458 12169.0579 4986.0783 238.6418 -113131.4890 1058.3519 0.1379 0.0000 35176.7494 -53086.5259 308.1968 -88263.2753 -52904.7587 308.5387 -12094.9940 -126.6620 456117.7624 -12.2632 -10.9481 SMD 2235200 -24.0961 -2.41612 -17.0036 0 -0 2.05999 PRESSURE: 2235200 -10953.4 344.255 363.368 344.255 -11400.3 66.0089 361.769 63.0787 -12398.2 GPRESSURE: 2235200 725.407 373.764 60.2635 175.513 500.154 -255.224 108.489 27.1307 -670.22 PRESSAVG: 2235200 819.613 133.367 143.787 133.367 297.732 27.273 140.628 25.5937 -1184.16 GPRESSAVG: 2235200 816.699 138.936 148.956 133.058 294.458 18.1615 151.441 30.0897 -1186.85 ENERGY: 2235200 6438.1399 12210.1384 4926.6035 255.4977 -112949.2939 1084.9338 0.0885 0.0000 34925.7454 -53108.1466 305.9977 -88033.8920 -52921.7055 307.9614 -11583.9698 185.1136 456636.6019 -22.2706 -25.2304 SMD 2235300 -23.8117 -2.92204 -17.1984 0 -0 15.5249 PRESSURE: 2235300 -11105.8 239.73 228.237 239.73 -12190.5 131.998 224.544 127.592 -13203.9 GPRESSURE: 2235300 659.307 148.402 -45.8718 156.793 335.049 67.0856 109.532 97.0773 -1205.54 PRESSAVG: 2235300 780.579 71.8967 250 71.8967 335.551 53.9035 243.99 53.4053 -1134.97 GPRESSAVG: 2235300 782.59 77.753 237.52 65.9047 345.687 46.4302 248.244 44.4307 -1131.12 ENERGY: 2235300 6429.8680 12008.4728 5015.8080 249.2972 -113498.7131 1336.4515 0.1392 0.0000 35319.5618 -53139.1147 309.4480 -88458.6765 -52948.8939 308.6748 -12166.7635 -70.3932 454888.0506 -6.2786 -0.9491 SMD 2235400 -23.4477 -2.98941 -17.4066 0 -0 29.9194 PRESSURE: 2235400 -11320.4 -132.188 226.438 -132.188 -12283.2 -111.368 227.746 -111.545 -13032.3 GPRESSURE: 2235400 622.515 -229.632 36.759 -44.461 206.459 -6.89421 134.86 -25.6881 -852.718 PRESSAVG: 2235400 830.09 0.409335 216.138 0.409335 319.842 -37.3778 216.825 -40.5932 -1165.78 GPRESSAVG: 2235400 841.434 5.70976 226.391 -8.58547 317.322 -24.2284 209.094 -36.3342 -1162.28 ENERGY: 2235400 6361.2392 12010.3775 5032.0240 247.8943 -112961.4685 1022.2672 0.6224 0.0000 35132.6938 -53154.3501 307.8108 -88287.0439 -52963.3901 308.0221 -12211.9607 -7.9146 455800.4341 -5.2838 -1.1757 SMD 2235500 -23.4251 -2.29547 -17.6704 0 -0 48.1774 PRESSURE: 2235500 -12168.3 4.27784 238.543 4.27784 -12180.6 -337.411 235.683 -335.383 -13639.9 GPRESSURE: 2235500 53.8657 -135.86 -18.9912 -280.403 342.886 -167.736 -2.9302 -280.205 -1557.22 PRESSAVG: 2235500 770.727 13.4896 191.188 13.4896 442.089 4.01279 192.618 9.04497 -1168.22 GPRESSAVG: 2235500 774.369 15.5733 194.303 19.5471 437.616 2.91666 202.079 -0.47888 -1173.17 ENERGY: 2235500 6398.6577 12184.6375 4967.6629 238.4958 -113305.2007 1197.9978 0.5950 0.0000 35111.0135 -53206.1404 307.6209 -88317.1540 -53023.0182 307.5909 -12662.9108 -386.8244 456112.8571 14.8644 12.9382 SMD 2235600 -23.379 -2.37252 -17.2843 0 -0 21.2786 PRESSURE: 2235600 -11415.4 -99.8999 180.524 -99.8999 -11783.3 -68.6022 175.103 -72.1547 -13487.8 GPRESSURE: 2235600 863.761 -202.891 -129.404 3.67257 666.415 -81.5962 -27.1888 -28.5698 -1177.66 PRESSAVG: 2235600 661.532 -44.1809 235.651 -44.1809 464.529 -119.663 230.758 -120.444 -1139.37 GPRESSAVG: 2235600 647.775 -50.1404 237.11 -49.1334 458.647 -124.504 228.255 -114.199 -1138.71 ENERGY: 2235600 6379.7216 12198.2829 4985.3466 233.1497 -113399.3379 1275.8933 0.9562 0.0000 35150.2916 -53175.6958 307.9650 -88325.9874 -52993.6243 308.0909 -12228.8348 117.5043 455137.6260 -4.4361 -10.7623 SMD 2235700 -23.834 -2.28733 -17.5299 0 -0 38.2731 PRESSURE: 2235700 -12018.2 -174.765 244.601 -174.765 -11665.1 -129.546 234.212 -138.64 -12968.7 GPRESSURE: 2235700 588.503 -91.5138 213.445 -101.231 665.049 74.7821 329.166 -24.1115 -804.104 PRESSAVG: 2235700 649.95 -70.258 50.5113 -70.258 452.625 -43.9044 39.6541 -51.2797 -1094.3 GPRESSAVG: 2235700 658.616 -67.3113 52.0556 -63.4159 445.892 -44.3337 42.1755 -42.6154 -1098.73 ENERGY: 2235700 6399.3287 12212.0254 5033.7112 247.0378 -113368.9385 1193.3134 1.2646 0.0000 35121.2371 -53161.0203 307.7104 -88282.2574 -52977.9738 308.0891 -12217.3712 149.8161 455384.8828 2.7586 1.9258 SMD 2235800 -24.2859 -2.08095 -17.6691 0 -0 47.8763 PRESSURE: 2235800 -12113.2 55.0026 200.192 55.0026 -12357.5 -142.954 198.396 -150.653 -13275.8 GPRESSURE: 2235800 123.258 137.756 49.2453 122.492 -103.618 -117.897 -145.956 73.4931 -1408.12 PRESSAVG: 2235800 600.864 -9.39663 174.084 -9.39663 448.086 -35.4265 170.287 -44.0097 -1090.02 GPRESSAVG: 2235800 598.987 -9.22476 169.699 -5.54166 451.16 -31.992 170.701 -47.032 -1093.48 ENERGY: 2235800 6363.5571 12143.0482 4996.6197 255.7257 -113156.7089 993.0363 0.3859 0.0000 35202.2536 -53202.0824 308.4203 -88404.3360 -53013.4351 307.5759 -12582.1537 -462.8270 456542.5755 -13.6913 -14.4440 SMD 2235900 -24.3936 -2.12909 -17.6896 0 -0 49.2349 PRESSURE: 2235900 -11502.1 -285.415 422.159 -285.415 -11734.4 -191.144 429.081 -201.823 -13169.5 GPRESSURE: 2235900 775.295 33.6561 355.203 92.4351 268.855 -90.6994 277.034 -120.822 -1294.57 PRESSAVG: 2235900 632.497 -6.77134 282.83 -6.77134 477.527 -103.043 286.623 -112.623 -1025.19 GPRESSAVG: 2235900 624.337 -9.60246 274.006 -7.802 486.49 -105.927 278.104 -111.692 -1027.22 ENERGY: 2235900 6425.2436 12122.4154 4974.4322 256.3319 -113042.4090 892.3068 1.0796 0.0000 35165.2408 -53205.3588 308.0960 -88370.5996 -53018.7994 308.1824 -12135.3424 -83.4732 455887.0633 28.2784 27.8695 SMD 2236000 -24.2876 -2.0481 -17.7655 0 -0 54.4395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2236000 -12018.7 -217.638 310.522 -217.638 -11436.3 -27.9839 312.955 -31.8459 -12697.2 GPRESSURE: 2236000 314.075 24.0666 188.384 109.167 535.059 -140.624 186.227 -98.6833 -1098.7 PRESSAVG: 2236000 546.379 -17.8785 179.693 -17.8785 548.241 -46.0475 183.594 -51.9162 -1020.33 GPRESSAVG: 2236000 553.803 -17.7011 186.42 -25.513 543.88 -42.6532 177.755 -63.4974 -1013.08 TIMING: 2236000 CPU: 52025.3, 0.0232216/step Wall: 52025.3, 0.0232216/step, 24.2795 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2236000 6412.2361 12007.6764 4930.6819 247.6265 -113203.2094 1230.1427 0.3237 0.0000 35138.8754 -53235.6468 307.8650 -88374.5222 -53047.2255 307.7895 -12050.7219 -83.1899 455672.3379 24.7628 28.2005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2236000 WRITING COORDINATES TO DCD FILE AT STEP 2236000 WRITING COORDINATES TO RESTART FILE AT STEP 2236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2236000 FINISHED WRITING RESTART VELOCITIES SMD 2236100 -24.4031 -2.04018 -17.7519 0 -0 53.4213 PRESSURE: 2236100 -11519.6 -152.455 360.983 -152.455 -11746.8 -132.913 365.342 -135.414 -12602.8 GPRESSURE: 2236100 831.099 -3.50064 162.857 18.4369 527.726 -145.129 58.7352 -104.105 -751.502 PRESSAVG: 2236100 550.043 -78.6764 203.443 -78.6764 475.54 -77.7086 206.168 -81.2654 -1120.97 GPRESSAVG: 2236100 555.385 -77.1891 202.282 -78.9934 474.077 -77.1702 219.674 -67.4903 -1122.6 ENERGY: 2236100 6426.2438 12218.8574 5039.9795 236.8482 -113315.1190 1212.1370 0.5084 0.0000 34974.7217 -53205.8229 306.4268 -88180.5447 -53029.9941 308.3711 -11956.4162 202.4407 455084.1889 -31.7959 -31.0460 SMD 2236200 -24.624 -2.1852 -17.694 0 -0 49.3266 PRESSURE: 2236200 -12037.8 230.841 289.107 230.841 -11605.6 -289.492 290.525 -279.101 -12952 GPRESSURE: 2236200 590.09 316.874 170.345 166.633 784.044 -190.141 -48.7151 -163.635 -906.233 PRESSAVG: 2236200 554.844 3.79205 157.887 3.79205 530.598 -10.4399 161.067 -10.6804 -988.134 GPRESSAVG: 2236200 551.449 -5.91571 165.471 16.669 529.141 -5.29614 165.189 -8.55691 -982.413 ENERGY: 2236200 6332.1427 12168.5110 4980.6416 258.6448 -113294.1360 1252.0905 0.8275 0.0000 35117.5576 -53183.7202 307.6782 -88301.2778 -52999.2669 308.0171 -12198.4567 155.9669 455766.7189 32.4360 32.7257 LDB: ============= START OF LOAD BALANCING ============== 52074.3 LDB: ============== END OF LOAD BALANCING =============== 52074.3 SMD 2236300 -24.6358 -2.47672 -17.3967 0 -0 28.6042 PRESSURE: 2236300 -11832.8 -386.201 475.188 -386.201 -12282 -69.2414 475.983 -62.383 -13737.9 GPRESSURE: 2236300 213.674 -146.701 201.908 -47.2569 -214.615 105.846 148.082 13.1221 -1790.49 PRESSAVG: 2236300 465.887 16.0841 219.138 16.0841 488.551 36.6235 220.298 43.3021 -960.415 GPRESSAVG: 2236300 464.325 14.6253 210.661 13.0456 487.521 35.4593 213.097 32.995 -967.876 ENERGY: 2236300 6386.4604 12077.3193 4992.5057 244.7772 -112938.3944 958.8693 0.5049 0.0000 35040.6972 -53237.2605 307.0048 -88277.9577 -53053.2545 308.1845 -12617.5542 -597.1430 456231.5730 -1.9924 -5.3432 LDB: ============= START OF LOAD BALANCING ============== 52076.6 LDB: TIME 52076.6 LOAD: AVG 1.54427 MAX 1.60174 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2614 LDB: TIME 52076.6 LOAD: AVG 1.54427 MAX 1.60174 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2614 LDB: ============== END OF LOAD BALANCING =============== 52076.6 SMD 2236400 -24.8344 -2.63673 -17.0302 0 -0 3.06857 PRESSURE: 2236400 -11103.7 -12.6385 608.003 -12.6385 -11526.5 -196.437 614.665 -192.22 -12742.3 GPRESSURE: 2236400 1138.77 -50.2187 333.556 -76.6783 645.68 101.817 422.518 105.711 -693.609 PRESSAVG: 2236400 656.244 91.4912 180.803 91.4912 469.278 8.48765 185.138 15.8421 -1090.91 GPRESSAVG: 2236400 641.009 102.681 185.861 76.8235 469.55 4.75807 185.063 26.4456 -1079.89 ENERGY: 2236400 6358.4268 12170.4151 4939.1170 222.2922 -113107.4606 1389.4869 1.0730 0.0000 34773.5459 -53253.1037 304.6642 -88026.6496 -53074.1178 307.3340 -11790.8311 363.6129 455254.7604 11.5375 10.2227 SMD 2236500 -24.8967 -3.34814 -16.8887 0 0 -6.83222 PRESSURE: 2236500 -11677 38.5947 302.718 38.5947 -11642.7 -41.0821 321.782 -36.0989 -12970 GPRESSURE: 2236500 671.178 2.74986 215.924 49.8336 747.655 116.972 33.0551 244.03 -587.605 PRESSAVG: 2236500 638.978 -40.7559 164.912 -40.7559 404.293 -6.00046 179.001 -0.476745 -1074.14 GPRESSAVG: 2236500 656.875 -41.413 167.828 -40.1779 405.747 -8.94002 178.652 -7.48937 -1075.09 ENERGY: 2236500 6333.0519 12289.2778 4986.6472 234.3618 -113411.1714 1221.9275 1.4911 0.0000 35157.7484 -53186.6656 308.0303 -88344.4140 -53001.6839 308.0898 -12096.5466 277.0758 455140.6922 -10.2901 -4.1558 SMD 2236600 -25.1704 -3.57584 -17.1822 0 -0 13.4925 PRESSURE: 2236600 -11343 -44.6559 -17.6513 -44.6559 -11883.2 -328.183 -23.1093 -330.189 -13029.4 GPRESSURE: 2236600 691.913 145.502 -87.7055 -50.594 534.158 -333.814 -131.449 -207.571 -875.585 PRESSAVG: 2236600 544.434 39.2971 176.416 39.2971 600.573 -7.71308 184.932 -6.09175 -1103.44 GPRESSAVG: 2236600 545.498 30.4357 172.844 55.194 596.493 -12 189.927 -6.47599 -1103.82 ENERGY: 2236600 6403.1832 12166.5629 5006.5124 236.7005 -113713.4234 1507.4392 1.1723 0.0000 35204.4870 -53187.3659 308.4398 -88391.8529 -53001.8240 309.1634 -12085.2266 116.8287 454541.1657 13.8564 12.7239 SMD 2236700 -25.3347 -3.63446 -17.0612 0 -0 5.01732 PRESSURE: 2236700 -11581.8 365.849 371.902 365.849 -11863.5 65.6811 366.371 60.5341 -12947.7 GPRESSURE: 2236700 527.414 213.555 250.153 170.177 432.577 7.78502 283.944 -107.242 -771.041 PRESSAVG: 2236700 542.505 40.3049 139.617 40.3049 567.284 52.3328 134.602 47.2337 -1017.24 GPRESSAVG: 2236700 540.342 46.0965 131.691 41.003 564.821 65.7507 127.387 51.5504 -1022.81 ENERGY: 2236700 6355.7144 12123.8744 4985.7335 268.2933 -113273.2201 1200.5385 0.8740 0.0000 35175.6878 -53162.5041 308.1875 -88338.1919 -52977.1860 308.8299 -12131.0022 62.9831 455295.4206 30.8492 27.4510 SMD 2236800 -25.1425 -3.33269 -16.7489 0 0 -16.7516 PRESSURE: 2236800 -11560.5 345.297 -23.509 345.297 -11078.2 114.414 -28.6413 120.333 -12353.2 GPRESSURE: 2236800 668.478 275.524 -116.842 148.943 874.304 33.5066 -134.686 -36.3414 -504.912 PRESSAVG: 2236800 476.039 79.2429 97.9326 79.2429 542.372 -24.8693 94.8685 -22.7143 -1147.55 GPRESSAVG: 2236800 480.088 92.6063 104.242 75.4221 545.775 -25.7709 99.4445 -33.4413 -1149.57 ENERGY: 2236800 6265.7263 12222.7642 5003.9470 235.2683 -113064.1089 1120.2392 1.1082 0.0000 35066.3834 -53148.6723 307.2298 -88215.0557 -52965.9084 307.2609 -11663.9666 345.9567 455434.9468 -43.0458 -41.2350 SMD 2236900 -24.556 -3.154 -16.7513 0 0 -16.6558 PRESSURE: 2236900 -11640.3 482.991 -177.101 482.991 -11622.9 -86.7517 -173.541 -93.2141 -12517.4 GPRESSURE: 2236900 659.714 397.269 -69.2277 276.758 505.191 1.89908 -29.8176 70.8916 -656.224 PRESSAVG: 2236900 522.569 179.516 51.3192 179.516 568.671 -20.8555 49.3769 -21.7131 -1018.89 GPRESSAVG: 2236900 520.31 156.26 56.5101 185.023 568.349 -23.8506 46.3113 -17.8547 -1018.37 ENERGY: 2236900 6289.7849 12232.6783 5006.9662 212.7930 -113210.7895 1207.9103 1.2507 0.0000 35139.5575 -53119.8487 307.8709 -88259.4062 -52931.2878 307.6478 -11926.8631 169.5604 455796.2211 24.1159 23.4312 SMD 2237000 -23.7411 -2.98795 -16.8668 0 0 -8.69855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2237000 -11502.8 330.241 -177.399 330.241 -11579.7 46.1161 -172.755 37.0766 -13062.4 GPRESSURE: 2237000 754.709 10.7315 28.52 214.317 614.615 52.7608 6.96341 129.231 -976.042 PRESSAVG: 2237000 417.076 135.263 6.13018 135.263 532.643 59.031 11.5757 49.8578 -971.762 GPRESSAVG: 2237000 414.227 139.505 3.5335 129.09 540.059 64.9967 23.3396 50.6429 -970.976 TIMING: 2237000 CPU: 52048.4, 0.0231824/step Wall: 52048.4, 0.0231824/step, 24.232 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2237000 6335.2095 12386.9430 5027.4384 246.2470 -113369.1721 1192.2766 0.8428 0.0000 35069.6369 -53110.5778 307.2583 -88180.2147 -52925.1492 308.0360 -12048.3005 131.0938 454984.6771 -7.3476 -5.5632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2237000 WRITING COORDINATES TO DCD FILE AT STEP 2237000 WRITING COORDINATES TO RESTART FILE AT STEP 2237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2237000 FINISHED WRITING RESTART VELOCITIES SMD 2237100 -23.2172 -3.09169 -16.9275 0 0 -4.55151 PRESSURE: 2237100 -11662 -30.1453 -337.948 -30.1453 -11696.6 -62.015 -332.9 -61.0522 -12890.3 GPRESSURE: 2237100 671.876 44.3611 -156.559 -205.292 569.522 -95.4937 -118.954 108.586 -1095.17 PRESSAVG: 2237100 566.268 99.8076 -23.1577 99.8076 479.622 16.4791 -20.0069 14.58 -988.587 GPRESSAVG: 2237100 572.577 110.68 -26.8767 92.3966 481.96 15.5571 -23.6061 13.266 -986.224 ENERGY: 2237100 6393.6349 12229.1367 5047.5720 242.8015 -113175.1738 1141.6458 0.5622 0.0000 35063.6764 -53056.1443 307.2061 -88119.8207 -52870.7520 308.4631 -12082.9581 48.7418 456126.1120 19.1006 22.7707 SMD 2237200 -23.575 -3.59191 -16.9368 0 0 -3.97551 PRESSURE: 2237200 -12118.8 -122.09 -99.9365 -122.09 -11852.5 -134.356 -86.3891 -128.432 -13146.8 GPRESSURE: 2237200 384.18 -112.77 -19.0041 -319.728 404.049 -310.631 -154.438 -98.7843 -1067.38 PRESSAVG: 2237200 605.843 34.1621 -28.0386 34.1621 398.815 16.5371 -15.6551 22.9117 -998.543 GPRESSAVG: 2237200 596.129 26.6527 -25.0465 38.4523 395.302 7.59341 -20.4512 28.1372 -993.301 ENERGY: 2237200 6343.0016 12279.0799 4980.5366 246.0730 -113275.4248 1115.2268 1.6112 0.0000 35211.0015 -53098.8943 308.4969 -88309.8958 -52913.8816 309.0602 -12372.7277 -93.0510 455444.8041 2.0385 -0.6234 SMD 2237300 -24.0169 -3.87232 -17.173 0 -0 12.3642 PRESSURE: 2237300 -11600 254.768 55.1983 254.768 -11888.1 -196.213 64.4367 -204.177 -13068.1 GPRESSURE: 2237300 686.121 -132.126 64.2467 14.5437 328.86 -24.0849 242.578 -183.999 -638.339 PRESSAVG: 2237300 583.885 -92.5661 84.4276 -92.5661 392.169 -10.9654 97.7908 -10.2006 -973.959 GPRESSAVG: 2237300 575.986 -95.5891 85.1689 -92.6676 388.589 -12.4252 87.762 -10.6545 -978.353 ENERGY: 2237300 6324.8858 12273.5518 5028.5593 267.5846 -113280.4389 1172.7059 1.5522 0.0000 35134.5241 -53077.0751 307.8268 -88211.5992 -52890.2991 309.0560 -12185.4244 125.5475 456135.1664 0.6981 -4.5925 SMD 2237400 -24.3661 -4.04615 -16.9681 0 0 -1.93946 PRESSURE: 2237400 -11633.9 400.231 -159.664 400.231 -11920.3 -302.236 -155.834 -309.995 -13675 GPRESSURE: 2237400 173.338 -62.2693 -132.889 57.7329 426.782 -63.2173 -134.548 -106.65 -1453.97 PRESSAVG: 2237400 642.724 -13.1341 -0.320554 -13.1341 358.33 -36.5385 4.17422 -48.0755 -1007.31 GPRESSAVG: 2237400 649.49 -7.31544 4.36732 -3.77162 362.911 -32.0167 14.4846 -47.8119 -1013.82 ENERGY: 2237400 6503.6627 12241.3231 5049.0897 264.1488 -113122.2653 1001.4577 1.0931 0.0000 35155.9220 -52905.5681 308.0143 -88061.4901 -52726.9224 309.2191 -12409.7315 -284.6181 456367.3180 -2.0864 -0.4739 SMD 2237500 -24.2628 -3.73949 -16.7832 0 0 -14.8578 PRESSURE: 2237500 -11247.4 250.846 102.554 250.846 -11709.4 -505.735 120.073 -505.373 -13265 GPRESSURE: 2237500 639.408 137.918 193.139 97.7217 505.525 -222.728 12.593 -456.286 -1130.5 PRESSAVG: 2237500 618.833 40.3835 32.3267 40.3835 525.275 -72.262 43.745 -73.5272 -1175.42 GPRESSAVG: 2237500 616.655 37.6379 19.6691 43.2766 522.719 -68.1134 38.594 -64.0828 -1174.17 ENERGY: 2237500 6421.0810 12182.9659 5051.5532 263.0072 -113517.8643 1398.1758 1.5764 0.0000 35166.1000 -53033.4049 308.1035 -88199.5048 -52849.2443 309.1248 -12073.9229 4.8118 454534.8344 -10.4382 -11.5989 SMD 2237600 -24.0648 -3.56564 -17.0333 0 -0 2.45027 PRESSURE: 2237600 -11349.8 -40.2323 323.895 -40.2323 -11378.2 65.7556 336.821 68.6721 -12787.7 GPRESSURE: 2237600 707.651 -180.367 68.7169 -147.641 971.363 217.53 191.127 129.893 -573.498 PRESSAVG: 2237600 590.123 -28.8749 -23.7364 -28.8749 514.801 -39.4647 -6.92217 -34.2927 -1169.97 GPRESSAVG: 2237600 594.788 -35.1462 -10.5999 -25.9228 511.931 -39.572 -9.37278 -34.3394 -1157.06 ENERGY: 2237600 6345.4898 12270.9742 5026.8655 244.2783 -113394.9532 1281.6899 0.9349 0.0000 35070.1754 -53154.5452 307.2631 -88224.7206 -52972.8190 308.7697 -11838.5725 368.5052 454849.1542 -21.6827 -16.7815 SMD 2237700 -23.657 -3.25422 -17.5268 0 -0 36.6734 PRESSURE: 2237700 -11837.8 -76.0268 -170.22 -76.0268 -12243.5 222.338 -160.687 214.8 -13213.2 GPRESSURE: 2237700 527.905 -5.96034 -283.418 33.8546 102.505 235.556 -231.897 256.627 -1249.2 PRESSAVG: 2237700 637.183 72.9297 7.46566 72.9297 447.906 -22.77 22.2582 -23.8536 -1067.23 GPRESSAVG: 2237700 647.354 85.6224 1.68544 62.1429 453.193 -10.4767 37.2997 -40.5316 -1080.61 ENERGY: 2237700 6369.1967 12241.0546 5023.7627 252.7659 -113312.5260 1144.4020 1.0538 0.0000 35143.3744 -53136.9159 307.9044 -88280.2903 -52950.7687 308.6519 -12431.5273 -206.2649 455894.5255 5.9517 6.6445 SMD 2237800 -23.0321 -3.62068 -17.6497 0 -0 45.1385 PRESSURE: 2237800 -11826.2 4.71656 -39.2366 4.71656 -12049.4 71.3879 -40.9158 59.3039 -13289.3 GPRESSURE: 2237800 546.952 195.456 -42.3997 182.291 149.889 146.469 116.189 134.775 -1127.3 PRESSAVG: 2237800 779.065 177.544 87.4618 177.544 446.862 -58.6346 90.3148 -72.1602 -1232.65 GPRESSAVG: 2237800 780.23 176.456 84.4012 181.967 444.419 -77.4064 78.4363 -65.1102 -1232.36 ENERGY: 2237800 6275.2417 12280.7558 5059.5725 250.1337 -113282.9645 1265.1544 0.9244 0.0000 35071.9529 -53079.2292 307.2786 -88151.1821 -52890.4556 308.4054 -12388.2835 -143.4875 455853.4536 -2.2408 -2.5721 SMD 2237900 -23.0795 -3.42085 -17.6635 0 -0 46.0283 PRESSURE: 2237900 -12046.1 204.677 -184.932 204.677 -11807.6 -24.642 -190.61 -29.7728 -13425.1 GPRESSURE: 2237900 655.556 102.718 -138.288 120.582 343.797 -0.165199 -197.203 -99.9672 -1101.63 PRESSAVG: 2237900 656.228 163.932 75.2655 163.932 351.561 -103.954 71.9213 -112.11 -973.712 GPRESSAVG: 2237900 652.881 160.582 76.373 161.306 357.46 -102.871 66.8376 -111.542 -975.414 ENERGY: 2237900 6406.0357 12225.3415 5008.4648 257.9870 -113278.0151 1276.0805 0.5417 0.0000 34960.6946 -53142.8693 306.3039 -88103.5639 -52969.0557 308.3831 -12426.2805 -34.0929 455355.8187 11.3588 11.6424 SMD 2238000 -23.6636 -3.28602 -17.1639 0 -0 11.2507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2238000 -11527.7 -21.4714 307.671 -21.4714 -11564.9 -21.5786 321.829 -24.7143 -13107.2 GPRESSURE: 2238000 1299.18 -28.918 239.89 -106.3 568.5 120.54 85.712 112.513 -974.426 PRESSAVG: 2238000 625.65 67.5997 66.6053 67.5997 460.988 -15.0872 71.1166 -16.6983 -1136.83 GPRESSAVG: 2238000 622.389 66.1954 64.6277 63.6632 454.523 -13.5972 75.0291 -12.4289 -1134.17 TIMING: 2238000 CPU: 52071.6, 0.0231305/step Wall: 52071.6, 0.0231305/step, 24.1714 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2238000 6342.4602 12155.4617 4967.4834 266.9664 -113468.8713 1357.0948 0.5261 0.0000 35174.8982 -53203.9805 308.1806 -88378.8787 -53024.6651 308.4984 -12066.5939 297.7528 453912.5394 -16.7300 -19.0849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2238000 WRITING COORDINATES TO DCD FILE AT STEP 2238000 WRITING COORDINATES TO RESTART FILE AT STEP 2238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2238000 FINISHED WRITING RESTART VELOCITIES SMD 2238100 -23.9801 -3.00651 -17.1963 0 -0 13.4324 PRESSURE: 2238100 -11867.1 188.6 280.04 188.6 -11696.1 139.766 297.41 141.295 -13608.5 GPRESSURE: 2238100 649.227 222.423 66.4707 3.2804 375.676 37.3374 115.796 208.032 -1637.2 PRESSAVG: 2238100 699.793 85.5143 148.242 85.5143 410.364 -51.4693 165.517 -51.9045 -1013.15 GPRESSAVG: 2238100 693.814 80.5579 156.501 75.8198 405.964 -49.2079 170.097 -64.7729 -1016.14 ENERGY: 2238100 6353.5022 12136.0628 5054.6672 245.7570 -113426.5193 1141.7439 1.0230 0.0000 35250.4281 -53243.3352 308.8423 -88493.7633 -53051.1840 308.8148 -12390.5719 -204.0979 455628.2924 32.3346 27.8801 SMD 2238200 -23.8587 -3.03504 -17.5987 0 -0 41.3163 PRESSURE: 2238200 -11750.5 283.674 418.883 283.674 -11588.2 -105.131 421.877 -111.402 -13466.8 GPRESSURE: 2238200 626.523 244.279 147.407 273.814 548.836 -34.6175 75.6836 -58.6551 -1379.97 PRESSAVG: 2238200 571.873 121.34 121.813 121.34 476.215 44.6609 129.392 44.5822 -1033.63 GPRESSAVG: 2238200 580.21 130.704 107.637 122.431 483.232 50.0075 122.09 54.4902 -1033.03 ENERGY: 2238200 6340.6358 12230.6697 4985.3691 258.7405 -113460.7666 1215.3108 1.0093 0.0000 35126.6647 -53302.3667 307.7580 -88429.0314 -53120.0463 308.4135 -12268.4781 -68.2038 454769.0928 4.8201 10.1370 SMD 2238300 -23.9526 -3.09316 -17.7288 0 -0 50.2902 PRESSURE: 2238300 -11674.2 155.816 -92.0556 155.816 -11773.8 98.1554 -76.7454 94.3996 -13399.1 GPRESSURE: 2238300 507.615 59.6653 -263.057 216.331 282.811 97.8622 -291.673 177.751 -1137.84 PRESSAVG: 2238300 693.756 76.8758 146.708 76.8758 526.752 94.0272 153.377 89.25 -1192.2 GPRESSAVG: 2238300 686.832 79.5751 159.163 89.7926 525.106 87.246 149.655 77.8016 -1183.59 ENERGY: 2238300 6264.9058 12267.4278 5021.2603 238.1754 -113263.5826 983.2632 1.4751 0.0000 35309.0896 -53177.9854 309.3563 -88487.0750 -52992.0486 308.5661 -12282.4060 -115.8035 454715.0183 9.4367 9.4506 SMD 2238400 -24.1913 -2.9353 -17.5435 0 -0 37.3458 PRESSURE: 2238400 -12234 5.50168 188.859 5.50168 -12289 308.575 212.537 317.805 -13666.7 GPRESSURE: 2238400 328.626 -1.01834 130.648 6.87759 114.881 211.295 181.696 266.18 -1631.26 PRESSAVG: 2238400 663.762 97.574 50.6964 97.574 508.776 58.9769 68.8456 63.9491 -1050.72 GPRESSAVG: 2238400 668.297 85.4536 47.0241 91.8722 503.888 60.1063 72.9937 74.3263 -1052.85 ENERGY: 2238400 6400.9573 12249.8477 4979.7248 236.6529 -113121.1422 912.6084 2.9459 0.0000 35251.6374 -53086.7679 308.8529 -88338.4052 -52899.9911 309.0525 -12729.9153 -395.9162 454522.3595 40.6054 39.7784 SMD 2238500 -24.562 -2.88799 -17.1503 0 -0 9.95763 PRESSURE: 2238500 -11472.4 191.293 19.9139 191.293 -11330.6 178.872 38.5331 192.357 -13024 GPRESSURE: 2238500 860.602 65.1101 191.659 239.357 881.924 28.1937 21.1584 76.1868 -713.506 PRESSAVG: 2238500 606.503 60.2586 86.9566 60.2586 486.931 114.112 107.463 121.367 -1124.67 GPRESSAVG: 2238500 603.046 73.3735 83.3642 56.1981 491.377 125.423 118.679 113.815 -1122.92 ENERGY: 2238500 6299.4982 12151.1173 5005.8260 243.9926 -113440.9590 1191.0722 3.0347 0.0000 35383.6417 -53162.7764 310.0095 -88546.4181 -52970.4645 308.9322 -11942.3257 343.0067 453855.5923 -10.4129 -9.4977 SMD 2238600 -24.575 -3.14681 -17.187 0 -0 12.4396 PRESSURE: 2238600 -11169.8 319.442 41.2602 319.442 -11551 -133.113 54.333 -130.566 -12890.9 GPRESSURE: 2238600 953.839 203.29 2.62293 203.669 625.54 50.576 27.1287 -18.5979 -873.177 PRESSAVG: 2238600 589.059 208.297 98.9269 208.297 480.682 141.688 113.665 150.922 -1093.73 GPRESSAVG: 2238600 591.016 195.804 114.58 217.737 481.629 136.392 116.404 156.834 -1099.56 ENERGY: 2238600 6379.8186 12354.7317 5014.1487 255.3475 -113561.1538 1304.9803 1.4107 0.0000 35182.8495 -53067.8669 308.2502 -88250.7164 -52883.7163 308.1985 -11870.5920 235.4006 453980.5445 -7.9948 -8.9723 SMD 2238700 -24.3612 -3.67921 -17.7322 0 -0 50.2479 PRESSURE: 2238700 -11970.8 7.29283 -63.9971 7.29283 -11848.7 -81.3845 -51.9285 -83.3448 -13723.4 GPRESSURE: 2238700 396.131 48.2069 -85.2326 287.295 316.784 14.7221 -145.742 -16.7835 -1478.36 PRESSAVG: 2238700 610.945 260.603 173.192 260.603 539.234 104.371 184.522 106.217 -1176.6 GPRESSAVG: 2238700 608.99 273.88 160.499 252.624 537.705 98.9373 178.618 98.0836 -1172.6 ENERGY: 2238700 6457.8156 12334.6142 4990.9843 236.1449 -113353.7838 1080.2652 1.4586 0.0000 35254.3047 -52998.1963 308.8763 -88252.5010 -52820.1101 309.2090 -12514.2953 -255.1482 455549.6071 -8.8070 -8.6349 SMD 2238800 -24.1576 -3.75979 -17.9822 0 -0 67.5486 PRESSURE: 2238800 -11673.1 -211.696 432.479 -211.696 -11624.2 145.473 447.917 139.547 -13502.5 GPRESSURE: 2238800 600.958 -141.957 433.779 58.8 641.619 220.593 461.593 368.539 -1187.19 PRESSAVG: 2238800 598.998 158.069 15.8974 158.069 539.253 7.72102 30.5198 1.62146 -1140.51 GPRESSAVG: 2238800 599.132 149.623 15.7332 157.38 536.844 11.2229 24.8809 14.947 -1140.92 ENERGY: 2238800 6409.2863 12291.7107 5013.8873 257.2363 -113129.0346 1089.2825 2.3022 0.0000 35120.4673 -52944.8620 307.7037 -88065.3293 -52757.2008 308.9172 -12266.6061 18.4611 454566.1158 -0.7535 -1.6475 SMD 2238900 -24.1564 -3.28787 -17.5343 0 -0 36.3602 PRESSURE: 2238900 -11505 177.819 -195.205 177.819 -11410.8 -144.853 -187.562 -148.079 -13090.1 GPRESSURE: 2238900 730.796 123.428 -19.1634 190.583 669.044 32.1779 40.7274 -38.5671 -1034.48 PRESSAVG: 2238900 613.563 69.8528 -42.6764 69.8528 481.385 103.868 -31.7402 98.9501 -1102.06 GPRESSAVG: 2238900 615.72 64.0487 -37.6678 77.2182 474.437 112.703 -23.8644 91.0953 -1106.7 ENERGY: 2238900 6432.7082 12266.0174 4976.2731 238.1957 -113184.2572 1089.5350 2.1045 0.0000 35262.9107 -52916.5126 308.9517 -88179.4233 -52733.7904 309.4186 -12001.9635 121.7873 453998.3375 -2.3721 -5.5130 SMD 2239000 -24.2447 -2.98336 -17.4331 0 -0 29.2608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2239000 -11575.4 -38.8921 -38.7897 -38.8921 -11397.8 -360.334 -39.2015 -350.593 -13335.4 GPRESSURE: 2239000 607.994 66.6488 4.15083 13.3996 479.799 -149.396 120.105 -254.694 -1233.68 PRESSAVG: 2239000 620.499 128.092 37.6823 128.092 493.003 49.4904 41.9424 52.1164 -1131.63 GPRESSAVG: 2239000 625.334 137.894 31.4805 115.739 498.57 40.262 43.5032 45.3381 -1133.26 TIMING: 2239000 CPU: 52094.8, 0.0232159/step Wall: 52094.8, 0.0232159/step, 24.2542 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2239000 6352.5905 12336.7825 4993.9585 248.5618 -113359.9590 1163.4925 1.5708 0.0000 35274.2683 -52988.7340 309.0512 -88263.0023 -52802.1080 309.4374 -12102.8555 -48.6291 454290.9146 -6.0443 -3.1201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2239000 WRITING COORDINATES TO DCD FILE AT STEP 2239000 WRITING COORDINATES TO RESTART FILE AT STEP 2239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2239000 FINISHED WRITING RESTART VELOCITIES SMD 2239100 -24.1649 -3.25635 -17.5039 0 -0 34.1041 PRESSURE: 2239100 -11197.6 253.984 251.017 253.984 -10838.3 243.504 255.319 264.057 -12773.2 GPRESSURE: 2239100 1080.44 46.1082 235.211 154.039 959.577 187.781 283.4 55.4072 -662.894 PRESSAVG: 2239100 753.756 141.319 66.4119 141.319 468.227 131.234 66.7308 146.13 -1160.98 GPRESSAVG: 2239100 746.303 137.768 70.0059 136.272 475.035 128.661 63.7762 139.246 -1157.66 ENERGY: 2239100 6368.4164 12195.0225 5000.3371 244.4409 -113726.5222 1539.5629 2.0129 0.0000 35339.3098 -53037.4197 309.6211 -88376.7295 -52849.7290 309.0158 -11603.0192 459.0418 454998.2330 20.3348 21.2258 SMD 2239200 -23.7153 -3.59695 -17.3108 0 -0 20.6244 PRESSURE: 2239200 -11317.2 240.718 375.938 240.718 -11834.5 225.626 377.513 243.595 -13284.1 GPRESSURE: 2239200 952.56 -20.0677 227.644 111.692 246.019 -40.8958 234.668 69.6451 -1000.85 PRESSAVG: 2239200 711.066 92.4519 75.9198 92.4519 447.986 119.535 79.3855 140.886 -1100.71 GPRESSAVG: 2239200 715.913 92.5831 77.8787 106.085 439.552 115.542 76.0521 155.227 -1098.11 ENERGY: 2239200 6397.9230 12253.4450 4991.3646 245.8586 -113317.2729 1204.8909 0.8892 0.0000 35247.9363 -52974.9652 308.8205 -88222.9016 -52787.1429 310.0224 -12145.2751 65.9081 455149.7840 19.4459 19.1189 SMD 2239300 -23.0788 -3.30336 -16.9048 0 0 -7.6543 PRESSURE: 2239300 -11928.2 -207.565 589.716 -207.565 -11153.9 378.468 594.811 379.5 -13190.6 GPRESSURE: 2239300 675.486 -18.2623 482.252 -314.812 848.014 248.242 226.104 164.328 -1076.42 PRESSAVG: 2239300 568.462 111.702 160.088 111.702 433.059 123.862 162.502 135.298 -1071.61 GPRESSAVG: 2239300 572.954 108.597 153.543 106.528 438.405 130.811 165.824 131.299 -1074.82 ENERGY: 2239300 6371.8056 12208.6707 5053.6831 274.7613 -113261.9145 1242.4875 0.2549 0.0000 35116.9634 -52993.2880 307.6730 -88110.2515 -52808.9341 309.2536 -12090.9015 149.0280 455324.5332 -23.3616 -21.1538 SMD 2239400 -23.4699 -2.6244 -17.0971 0 -0 5.63762 PRESSURE: 2239400 -11589.2 -332.321 -51.4395 -332.321 -11434.3 169.379 -48.8411 167.187 -13457.4 GPRESSURE: 2239400 726.028 -150.242 -44.3988 -43.9434 729.185 -82.7925 -69.5911 207.188 -1222.75 PRESSAVG: 2239400 670.718 -57.8811 24.0581 -57.8811 536.544 114.229 26.3532 112.725 -1179.35 GPRESSAVG: 2239400 659.526 -51.1783 25.0422 -57.2872 538.748 104.947 15.9189 112.941 -1172.81 ENERGY: 2239400 6404.8750 12348.2536 5013.0556 230.7899 -113454.5088 1296.8201 0.2596 0.0000 35111.3353 -53049.1196 307.6237 -88160.4549 -52862.6827 308.7674 -12160.2732 77.4894 455802.1077 9.3051 8.4889 SMD 2239500 -23.9437 -2.54775 -17.5258 0 -0 35.3493 PRESSURE: 2239500 -11746.4 39.9844 131.065 39.9844 -11748.5 124.486 137.213 120.128 -12983.7 GPRESSURE: 2239500 408.643 70.1872 -52.0532 -25.512 400.947 87.7484 56.129 143.015 -1044.5 PRESSAVG: 2239500 628.924 -14.479 37.3258 -14.479 456.474 70.3517 40.7335 67.2155 -1097.42 GPRESSAVG: 2239500 624.238 -24.4062 37.2611 -9.88437 447.164 69.7332 50.7105 72.8354 -1098.01 ENERGY: 2239500 6274.0419 12210.2483 4997.7155 243.3776 -113416.5164 1340.1045 0.6946 0.0000 35227.3557 -53122.9782 308.6402 -88350.3339 -52937.2495 309.8916 -12159.5630 -78.3052 456181.8229 -4.0056 -8.8681 SMD 2239600 -23.9063 -2.61533 -17.6622 0 -0 44.7584 PRESSURE: 2239600 -11064.3 99.1957 266.873 99.1957 -11451 -101.183 253.391 -96.918 -12623.8 GPRESSURE: 2239600 1115.77 -2.76973 183.076 -246.719 823.936 -13.2127 366.451 -74.2432 -385.024 PRESSAVG: 2239600 685.351 -30.1999 175.727 -30.1999 480.945 189.222 174.412 191.074 -1243.64 GPRESSAVG: 2239600 697.179 -29.9969 179.511 -41.027 482.886 189.73 167.151 186.533 -1249.69 ENERGY: 2239600 6358.3967 12171.6006 5044.9124 259.3837 -113521.9712 1372.6887 1.1570 0.0000 35106.1510 -53207.6811 307.5783 -88313.8321 -53018.1237 307.8777 -11713.0226 518.2282 455401.0039 -25.7813 -23.2080 SMD 2239700 -24.2696 -2.54755 -17.3349 0 -0 21.9499 PRESSURE: 2239700 -11541.5 -63.6404 220.225 -63.6404 -12250.6 305.577 207.857 309.139 -13939.3 GPRESSURE: 2239700 557.929 -78.7062 190.592 -69.4292 105.353 226.092 86.5576 191.638 -1883.66 PRESSAVG: 2239700 742.388 -7.41561 36.2999 -7.41561 429.725 65.6633 22.5249 70.3988 -1208.29 GPRESSAVG: 2239700 743.895 0.865964 33.4765 3.1456 431.272 75.6013 29.0349 69.7301 -1206.57 ENERGY: 2239700 6354.6473 12272.0777 5015.7768 246.2278 -113306.1399 1122.9489 0.8682 0.0000 35210.1333 -53083.4598 308.4893 -88293.5931 -52897.4352 308.4274 -12577.1270 -406.7929 456845.3742 -12.0589 -10.4669 SMD 2239800 -24.73 -2.50141 -17.2667 0 -0 17.1423 PRESSURE: 2239800 -12025.1 171.263 191.428 171.263 -12299.2 270.67 174.338 274.529 -13674.8 GPRESSURE: 2239800 313.919 71.2965 228.773 -3.39757 268.891 175.888 202.018 277.478 -1377.72 PRESSAVG: 2239800 734.047 105.934 79.2534 105.934 435.61 73.6761 65.6534 77.6343 -1107.27 GPRESSAVG: 2239800 728.297 102.002 91.8014 109.679 434.823 70.6296 65.2363 75.7446 -1102.47 ENERGY: 2239800 6436.3696 12192.6904 4996.6988 246.7754 -113337.2288 1123.7349 1.8473 0.0000 35265.1580 -53073.9545 308.9714 -88339.1125 -52883.8637 308.7079 -12666.3441 -264.9703 455677.6542 20.7965 20.2182 SMD 2239900 -24.8833 -2.54065 -17.5601 0 -0 37.4554 PRESSURE: 2239900 -11621.3 103.409 121.152 103.409 -11600.6 -183.54 114.725 -174.545 -13554.4 GPRESSURE: 2239900 563.308 -12.1554 53.2967 118.525 395.19 -51.4715 151.461 15.5208 -1219.82 PRESSAVG: 2239900 728.683 23.1879 -71.534 23.1879 462.918 8.46676 -79.4035 11.3261 -1177.32 GPRESSAVG: 2239900 727.64 22.5352 -81.0509 9.77155 462.368 5.2925 -76.4257 12.0565 -1186.86 ENERGY: 2239900 6412.9220 12310.2683 4955.5162 257.6979 -112941.4559 857.6357 2.6436 0.0000 35033.9262 -53110.8460 306.9455 -88144.7722 -52925.6656 308.9924 -12258.7740 -87.1076 456172.7217 4.7609 1.0504 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2240000 -24.3875 -2.77563 -17.5315 0 -0 35.4003 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2240000 -11443 -3.29553 -186.158 -3.29553 -11514.8 -147.017 -194.732 -124.736 -12832 GPRESSURE: 2240000 632.615 8.33718 -123.374 83.5361 313.76 -108.101 -100.836 83.9182 -1100.33 PRESSAVG: 2240000 712.384 53.4038 -29.4873 53.4038 427.447 49.0688 -40.7174 66.304 -1187.05 GPRESSAVG: 2240000 708.868 47.9234 -27.9846 69.1697 422.832 51.7282 -36.7449 76.3066 -1180.4 TIMING: 2240000 CPU: 52117.9, 0.0231375/step Wall: 52117.9, 0.0231375/step, 24.1658 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240000 6456.2825 12231.4886 4995.5725 257.5281 -113088.8713 1063.8576 2.4424 0.0000 35010.1323 -53071.5673 306.7370 -88081.6996 -52901.5783 308.2742 -11929.9185 -51.3177 456291.6940 -15.7409 -16.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2240000 WRITING COORDINATES TO DCD FILE AT STEP 2240000 WRITING COORDINATES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART VELOCITIES SMD 2240100 -24.2729 -3.11901 -17.417 0 -0 27.3757 PRESSURE: 2240100 -10860.6 -168.55 -94.2178 -168.55 -11645.1 56.8393 -96.9902 68.051 -13317 GPRESSURE: 2240100 975.9 29.0287 172.212 -188.335 282.331 74.667 85.0849 120.155 -1212.61 PRESSAVG: 2240100 780.806 54.1754 -5.02982 54.1754 426.449 160.048 -14.7747 175.027 -1211.19 GPRESSAVG: 2240100 791.558 52.5982 1.16711 50.4955 437.162 161.251 -21.2183 170.778 -1211.05 ENERGY: 2240100 6338.3512 12335.9675 4964.6922 255.5968 -113371.2246 1074.4789 1.2500 0.0000 35372.9078 -53027.9801 309.9154 -88400.8879 -52847.2215 309.8632 -11940.9040 15.2059 455208.6755 -1.3121 5.8915 SMD 2240200 -24.1602 -3.39914 -17.684 0 -0 45.8587 PRESSURE: 2240200 -11362.7 342.007 -75.4435 342.007 -11962.5 526.744 -88.2468 530.209 -13985.2 GPRESSURE: 2240200 748.374 298.095 104.253 236.446 69.2178 360.718 129.33 363.665 -1644.06 PRESSAVG: 2240200 799.496 97.5973 -9.12778 97.5973 455.473 153.509 -14.895 163.99 -1227.88 GPRESSAVG: 2240200 798.803 104.94 -12.839 95.8918 454.981 155.687 -10.0941 156.759 -1225.47 ENERGY: 2240200 6518.4166 12254.9758 4979.8647 238.8438 -113325.5857 1106.1676 1.2035 0.0000 35167.9846 -53058.1291 308.1200 -88226.1137 -52871.2653 309.6225 -12436.8069 -275.4886 456031.4006 9.0312 9.4371 LDB: ============= START OF LOAD BALANCING ============== 52166.9 LDB: ============== END OF LOAD BALANCING =============== 52166.9 SMD 2240300 -24.3872 -3.38342 -17.5501 0 -0 36.4841 PRESSURE: 2240300 -11470.3 65.4429 -58.9619 65.4429 -12163.2 10.4592 -81.6704 11.6252 -13560.8 GPRESSURE: 2240300 818.372 85.7135 -75.4689 138.123 163.481 105.663 99.363 225.472 -1252.95 PRESSAVG: 2240300 785.897 75.6896 -5.64612 75.6896 496.914 184.81 -22.7861 185.022 -1246.57 GPRESSAVG: 2240300 775.958 80.4611 2.18457 76.5062 490.731 181.729 -25.0239 188.153 -1246.61 ENERGY: 2240300 6425.3267 12163.7706 5053.9132 237.5497 -113581.7516 1210.9184 1.9905 0.0000 35413.4439 -53074.8386 310.2706 -88488.2825 -52893.1122 309.2373 -12398.0854 -90.3666 454825.0217 12.0787 6.6938 LDB: ============= START OF LOAD BALANCING ============== 52169.2 LDB: TIME 52169.2 LOAD: AVG 1.54008 MAX 1.59423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2578 LDB: TIME 52169.2 LOAD: AVG 1.54008 MAX 1.59423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2578 LDB: ============== END OF LOAD BALANCING =============== 52169.2 SMD 2240400 -24.3416 -3.04851 -17.2789 0 -0 17.5708 PRESSURE: 2240400 -11624.9 -22.6632 -238.518 -22.6632 -11547.8 -45.4274 -252.913 -40.6099 -13225 GPRESSURE: 2240400 712.983 90.167 -142.927 -42.1603 520.393 166.179 -83.1505 140.1 -1002.43 PRESSAVG: 2240400 772.022 8.37995 -24.0713 8.37995 404.408 129.891 -43.4746 131.791 -1182.93 GPRESSAVG: 2240400 779.173 10.8897 -36.3059 5.69269 409.913 129.615 -48.5209 134.288 -1186.24 ENERGY: 2240400 6434.6477 12180.1988 5045.6023 249.2299 -113287.0679 1127.5421 1.0664 0.0000 35196.5132 -53052.2677 308.3700 -88248.7808 -52861.7699 309.5571 -12132.5458 76.9816 455774.9972 -2.1670 0.9487 SMD 2240500 -23.9898 -2.71507 -17.1738 0 -0 10.2018 PRESSURE: 2240500 -11757.7 177.844 -441.778 177.844 -11440.5 -17.4276 -456.714 -4.31005 -13555.5 GPRESSURE: 2240500 646.93 119.923 -252.959 196.193 622.064 73.2795 -116.228 148.214 -1213.88 PRESSAVG: 2240500 639.834 42.8753 -59.9756 42.8753 532.401 135.528 -76.0132 145.345 -1165.96 GPRESSAVG: 2240500 639.533 29.8624 -56.0929 32.9921 540.112 131.844 -77.3633 147.015 -1162.19 ENERGY: 2240500 6472.4602 12271.6857 4975.5749 251.7647 -113745.9716 1354.2632 2.0303 0.0000 35303.0069 -53115.1857 309.3030 -88418.1926 -52928.1714 309.0859 -12251.2306 18.3699 454812.1521 2.0898 5.8185 SMD 2240600 -23.8275 -2.50607 -17.171 0 -0 9.93537 PRESSURE: 2240600 -11200.5 -4.68654 -481.339 -4.68654 -11758.5 222.905 -496.236 231.418 -13510.1 GPRESSURE: 2240600 1108.33 -129.175 -301.288 -82.1975 444.317 246.191 -147.998 267.777 -1029.79 PRESSAVG: 2240600 622.767 73.8817 51.5899 73.8817 422.602 45.1184 36.3734 55.5614 -1101.27 GPRESSAVG: 2240600 620.691 84.7334 46.2676 83.3896 416.641 41.56 41.4852 45.1538 -1097.15 ENERGY: 2240600 6361.0523 12212.4530 5024.6832 229.1030 -113534.9807 1370.7186 2.2270 0.0000 35248.8592 -53085.8843 308.8286 -88334.7435 -52900.2104 309.4571 -12156.3629 174.2872 455619.8808 -18.6352 -19.9376 SMD 2240700 -24.0672 -2.50972 -17.5278 0 -0 34.6532 PRESSURE: 2240700 -12098.7 -26.0701 -337.635 -26.0701 -12198.6 485.469 -349.256 477.941 -13716.6 GPRESSURE: 2240700 239.932 -261.374 -147.847 77.0214 217.615 370.852 -228.9 319.576 -1455.44 PRESSAVG: 2240700 733.566 22.191 -103.962 22.191 448.67 154.987 -116.132 156.758 -1084.94 GPRESSAVG: 2240700 729.26 22.5651 -96.4167 18.3389 458.564 160.031 -124.244 157.543 -1097.21 ENERGY: 2240700 6306.5687 12431.6655 4989.2397 240.5604 -113242.1884 950.7893 2.0541 0.0000 35234.7153 -53086.5954 308.7047 -88321.3107 -52902.3033 309.3563 -12671.2932 -332.6321 454942.0505 32.4308 30.2053 SMD 2240800 -24.1478 -2.70527 -17.8374 0 -0 56.0991 PRESSURE: 2240800 -11406.4 23.4899 117.036 23.4899 -11942.9 397.822 106.191 390.324 -13331 GPRESSURE: 2240800 1065.2 46.3442 -8.4917 -0.27992 648.653 263.102 -12.4937 -5.00359 -1052.69 PRESSAVG: 2240800 654.079 -12.0111 -22.0362 -12.0111 411.946 187.217 -35.1773 177.552 -1032.23 GPRESSAVG: 2240800 659.793 -13.6809 -29.2135 -7.05768 403.115 191.19 -26.8224 172.33 -1024 ENERGY: 2240800 6330.2936 12335.7892 5024.9417 246.9058 -113523.5063 1353.2673 1.2633 0.0000 35153.7636 -53077.2818 307.9954 -88231.0454 -52895.0377 309.8043 -12226.7740 220.3883 455248.9365 11.2653 12.9703 SMD 2240900 -24.1639 -2.81323 -18.0423 0 -0 70.2673 PRESSURE: 2240900 -11556.5 12.9883 71.7451 12.9883 -11415.9 716.908 64.2319 711.08 -13307.6 GPRESSURE: 2240900 914.197 93.2953 -89.8306 237.161 737.351 567.627 108.499 332.776 -972.637 PRESSAVG: 2240900 609.272 1.93936 81.1868 1.93936 451.116 211.144 69.1963 203.636 -1088.96 GPRESSAVG: 2240900 613.259 -2.27484 82.17 7.65342 449.5 205.614 63.7821 209.624 -1093.57 ENERGY: 2240900 6376.8358 12227.0027 5104.1597 236.0013 -113146.9197 1218.1197 0.6810 0.0000 35034.2703 -52949.8492 306.9485 -87984.1195 -52771.2228 308.9422 -12093.3367 226.3034 455894.2683 -9.5240 -10.2716 SMD 2241000 -24.1604 -2.90496 -17.8529 0 -0 57.0329 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2241000 -11403.7 -581.851 209.056 -581.851 -11968.4 267.497 199.873 266.65 -12840.1 GPRESSURE: 2241000 1004.75 -423.442 3.88262 -421.195 569.566 311.241 -60.1643 263.088 -657.764 PRESSAVG: 2241000 671.042 46.7162 56.6107 46.7162 403.174 219.907 49.0634 219.714 -1109.02 GPRESSAVG: 2241000 658.104 43.2159 65.7276 37.1989 397.114 222.547 51.2621 218.915 -1111.06 TIMING: 2241000 CPU: 52140.9, 0.0230181/step Wall: 52140.9, 0.0230181/step, 24.0347 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2241000 6333.4918 12311.5139 5091.4458 236.6893 -113579.9001 1472.3116 0.8518 0.0000 35286.4952 -52847.1007 309.1583 -88133.5959 -52667.8022 309.2908 -12070.7360 305.5158 454595.3405 -11.6003 -18.6126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2241000 WRITING COORDINATES TO DCD FILE AT STEP 2241000 WRITING COORDINATES TO RESTART FILE AT STEP 2241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2241000 FINISHED WRITING RESTART VELOCITIES SMD 2241100 -24.0457 -2.81517 -17.5246 0 -0 34.1544 PRESSURE: 2241100 -11119.9 18.6756 99.7266 18.6756 -12225.7 424.327 96.7873 413.081 -13495.8 GPRESSURE: 2241100 710.587 81.4791 -48.2529 -84.9919 256.727 371.589 -98.8999 465.688 -1336.24 PRESSAVG: 2241100 690.129 0.283942 34.4895 0.283942 508.998 239.28 29.7893 236.368 -1179.76 GPRESSAVG: 2241100 689.823 5.1688 23.7191 -1.43105 519.149 242.319 25.5536 239.182 -1181.81 ENERGY: 2241100 6393.5223 12259.2250 5038.4153 261.5928 -113053.0986 1130.6098 1.6274 0.0000 35183.9418 -52784.1642 308.2598 -87968.1061 -52597.9900 309.9476 -12280.4754 -122.9755 455344.9867 6.4564 9.0539 SMD 2241200 -23.6769 -2.88467 -17.193 0 -0 11.0466 PRESSURE: 2241200 -10544.3 189.228 -176.061 189.228 -11828.4 291.52 -180.52 274.134 -13221.5 GPRESSURE: 2241200 1173.88 97.6582 -51.1725 152.461 346.751 128.664 27.3088 30.0636 -1087.87 PRESSAVG: 2241200 647.13 107.5 54.8731 107.5 432.035 188.632 47.5288 174.025 -1123.67 GPRESSAVG: 2241200 644.379 104.934 56.9766 108.906 428.885 184.181 43.8414 175.287 -1117.46 ENERGY: 2241200 6398.6117 12380.5458 5036.2512 258.9273 -113477.4735 1301.6338 2.5771 0.0000 35300.5322 -52798.3946 309.2813 -88098.9268 -52615.9159 309.8928 -11864.7237 144.2535 454532.0210 -14.8351 -14.7321 SMD 2241300 -23.5415 -2.91382 -17.1099 0 -0 5.20667 PRESSURE: 2241300 -11098.5 177.115 -359.524 177.115 -10900.8 162.795 -371.251 150.272 -12718 GPRESSURE: 2241300 1504.45 98.6568 -98.4933 13.5454 1200.58 1.55438 -135.45 12.5591 -515.579 PRESSAVG: 2241300 665.532 64.7376 50.4906 64.7376 474.738 186.778 41.8673 169.863 -1204.26 GPRESSAVG: 2241300 679.934 64.3528 47.2089 61.5323 464.47 189.549 52.497 173.904 -1206.18 ENERGY: 2241300 6334.9353 12190.8983 5062.1013 250.6330 -113541.6417 1557.9883 1.9074 0.0000 35260.2023 -52882.9758 308.9280 -88143.1781 -52695.1288 310.4562 -11572.4635 729.8175 454311.8962 -21.3305 -20.5925 SMD 2241400 -23.4747 -2.90639 -17.1811 0 -0 10.0836 PRESSURE: 2241400 -11756.5 292.319 -244.864 292.319 -11770.2 716.026 -252.968 711.649 -13176.4 GPRESSURE: 2241400 475.129 165.595 -135.916 212.969 97.8839 675.07 -212.991 334.36 -1397.94 PRESSAVG: 2241400 688.416 118.075 20.7824 118.075 394.465 233.691 10.3225 223.734 -1052.48 GPRESSAVG: 2241400 689.909 127.797 26.3515 109.9 400.516 239.918 9.04754 214.407 -1055.79 ENERGY: 2241400 6281.5948 12326.3354 5035.8688 243.4414 -113209.2686 1110.7529 1.0954 0.0000 35379.7860 -52830.3940 309.9757 -88210.1800 -52633.7392 309.4325 -12234.3650 -274.9765 455650.5633 10.1329 11.5453 SMD 2241500 -24.1221 -3.13797 -17.0255 0 0 -0.800818 PRESSURE: 2241500 -11968.9 158.961 -76.0718 158.961 -11557.9 369.744 -91.9424 372.156 -12816.5 GPRESSURE: 2241500 460.979 177.874 -119.317 19.4156 456.903 511.414 -155.88 303.261 -996.275 PRESSAVG: 2241500 683.028 143.157 63.9935 143.157 391.909 295.513 51.5838 298.214 -970.111 GPRESSAVG: 2241500 675.907 137.825 58.3955 148.64 391.263 288.015 42.1214 301.325 -960.797 ENERGY: 2241500 6397.8061 12237.8984 5015.5420 257.8248 -113144.6721 1148.1550 1.7967 0.0000 35331.4778 -52754.1712 309.5524 -88085.6491 -52565.5009 310.2784 -12114.4183 -26.1311 455592.0748 34.9417 35.4576 SMD 2241600 -24.9724 -2.99423 -17.062 0 -0 1.66973 PRESSURE: 2241600 -11809.7 -217.177 -201.246 -217.177 -11615.1 605.146 -232.776 612.895 -12622.6 GPRESSURE: 2241600 963.31 7.91294 -4.09488 -164.564 799.171 528.221 28.151 493.171 -618.219 PRESSAVG: 2241600 858.946 67.0204 4.29084 67.0204 356 349.761 -19.4437 356.829 -1133.17 GPRESSAVG: 2241600 857.85 63.8281 14.1022 65.1595 363.577 359.242 -8.31878 355.53 -1134.19 ENERGY: 2241600 6394.4905 12168.0477 5030.2206 262.8998 -113286.6490 1292.2741 2.7232 0.0000 35325.8884 -52810.1048 309.5035 -88135.9932 -52629.8587 309.7728 -12015.7923 381.4205 455070.4173 27.2579 29.0791 SMD 2241700 -25.1979 -3.32251 -17.1506 0 -0 7.75378 PRESSURE: 2241700 -11407.6 246.78 -360.33 246.78 -11823.5 425.005 -380.617 422.625 -13084.1 GPRESSURE: 2241700 883.339 36.1676 -71.6127 140.81 430.089 424.845 -65.6287 245.625 -902.363 PRESSAVG: 2241700 624.264 63.061 22.05 63.061 358.578 287.925 2.63198 291.027 -1001.23 GPRESSAVG: 2241700 634.336 68.6203 14.2649 66.9867 359.156 278.382 8.01947 294.886 -1002.66 ENERGY: 2241700 6418.8841 12187.6047 5043.7870 230.7252 -113106.5059 1139.2531 1.5879 0.0000 35302.0881 -52782.5757 309.2949 -88084.6638 -52599.4116 309.4786 -12105.0574 137.0214 455986.5991 -6.1307 -3.0549 SMD 2241800 -25.357 -4.09701 -16.9634 0 0 -5.32063 PRESSURE: 2241800 -11579 365.546 -60.9875 365.546 -11729.3 652.981 -73.4277 658.555 -13012 GPRESSURE: 2241800 656.624 125.853 -25.803 124.667 398.992 437.698 -5.07696 338.605 -964 PRESSAVG: 2241800 607.094 68.2276 -43.8886 68.2276 482.445 244.037 -59.0566 244.454 -1066.68 GPRESSAVG: 2241800 599.439 56.7241 -47.4028 75.6113 480.296 242.264 -68.5387 246.859 -1073.87 ENERGY: 2241800 6437.9313 12326.1187 5061.5453 228.9175 -113151.4534 1182.1010 1.4841 0.0000 35133.7237 -52779.6318 307.8198 -87913.3555 -52599.9288 310.0816 -12106.7602 30.5387 456006.6118 7.6203 1.9542 SMD 2241900 -25.4012 -4.01198 -17.0149 0 0 -1.81541 PRESSURE: 2241900 -11781.9 104.327 -63.6606 104.327 -11964.2 417.304 -66.664 418.627 -12808.5 GPRESSURE: 2241900 605.276 64.6243 123.313 85.2051 257.207 377.899 92.9729 387.597 -661.015 PRESSAVG: 2241900 591.56 121.701 39.0426 121.701 444.296 219.024 35.8621 220.47 -1014.96 GPRESSAVG: 2241900 593.898 122.509 52.2422 115.156 441.427 224.541 34.5662 215.68 -1012.05 ENERGY: 2241900 6419.7769 12319.0564 5003.3943 232.7077 -113148.5674 1259.0774 0.8734 0.0000 35180.1105 -52733.5707 308.2262 -87913.6812 -52549.3420 309.6479 -12184.8534 67.1558 455809.7283 6.9653 7.7569 SMD 2242000 -25.1315 -3.71045 -16.7348 0 0 -21.3471 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2242000 -11419.7 104.075 -214.483 104.075 -12082.7 294.735 -231.803 294.621 -13000.8 GPRESSURE: 2242000 848.211 74.8373 -22.2345 92.8596 288.627 136.49 -28.62 66.0119 -804.069 PRESSAVG: 2242000 603.454 23.1803 68.1035 23.1803 445.616 172.41 58.6205 177.994 -984.451 GPRESSAVG: 2242000 612.209 38.1256 53.6432 27.2211 446.172 166.759 55.288 182.699 -982.709 TIMING: 2242000 CPU: 52164.1, 0.0231408/step Wall: 52164.1, 0.0231408/step, 24.1564 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2242000 6366.7521 12146.0979 5089.1832 237.9367 -113339.9028 1280.2445 1.6436 0.0000 35411.3800 -52806.6649 310.2525 -88218.0449 -52612.4620 309.9623 -12167.7417 110.9228 454787.0722 21.5397 25.2240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2242000 WRITING COORDINATES TO DCD FILE AT STEP 2242000 WRITING COORDINATES TO RESTART FILE AT STEP 2242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2242000 FINISHED WRITING RESTART VELOCITIES SMD 2242100 -25.3239 -3.44489 -16.389 0 0 -45.4395 PRESSURE: 2242100 -11672.7 100.657 -308.605 100.657 -12163 155.633 -319.616 159.739 -13338.5 GPRESSURE: 2242100 400.545 -76.7932 -201.72 78.8068 287.772 30.618 28.6099 130.063 -1091.94 PRESSAVG: 2242100 670.182 39.9018 -15.1797 39.9018 456.207 108.482 -26.7364 106.651 -1085.08 GPRESSAVG: 2242100 656.624 35.5902 0.415052 38.8562 465.58 122.422 -14.9106 103.657 -1090.43 ENERGY: 2242100 6372.3562 12225.4118 5020.0169 228.0289 -113568.6665 1401.2786 0.6877 0.0000 35488.9084 -52831.9780 310.9317 -88320.8864 -52641.5565 309.6065 -12391.4227 -134.5398 455748.1284 13.7697 10.5921 SMD 2242200 -25.1517 -3.46987 -16.8119 0 0 -16.1241 PRESSURE: 2242200 -11111.6 85.8767 -255.056 85.8768 -12057.8 53.3118 -273.505 50.5181 -13165 GPRESSURE: 2242200 1047.58 -62.9911 27.1701 -46.2523 631.172 43.7407 62.0015 200.96 -862.655 PRESSAVG: 2242200 621.324 39.772 68.4261 39.772 331.376 62.9461 61.6389 62.7168 -949.922 GPRESSAVG: 2242200 618.746 33.708 54.8575 40.2685 328.048 60.2886 63.8894 52.2594 -946.087 ENERGY: 2242200 6343.5193 12131.9904 5003.6311 235.6292 -113338.0869 1302.4623 1.8135 0.0000 35432.8266 -52886.2143 310.4404 -88319.0410 -52701.4997 310.2796 -12111.4463 272.0330 455407.9734 0.9261 0.2358 SMD 2242300 -24.9166 -3.81267 -17.3355 0 -0 20.1855 PRESSURE: 2242300 -11598.8 29.9007 215.815 29.9007 -11997.3 92.9578 208.357 79.6353 -13294.9 GPRESSURE: 2242300 440.642 51.525 229.852 110.223 442.657 123.881 -14.501 191.551 -1468.05 PRESSAVG: 2242300 682.413 -19.365 -132.572 -19.365 437.505 96.52 -144.898 86.5832 -1115.36 GPRESSAVG: 2242300 682.229 -10.2387 -126.514 -28.956 433.503 88.5772 -154.93 101.522 -1113.38 ENERGY: 2242300 6407.0613 12132.8997 4990.7489 262.3908 -112900.2405 1001.0891 2.4608 0.0000 35344.2714 -52759.3186 309.6645 -88103.5900 -52560.5949 309.4069 -12296.9946 -194.9170 455577.9956 1.5202 0.7856 SMD 2242400 -24.7867 -4.26263 -17.4189 0 -0 25.9117 PRESSURE: 2242400 -11626 400.607 -1.71636 400.607 -12084.2 648.443 -1.56105 641.137 -13414.1 GPRESSURE: 2242400 550.868 133.636 -119.82 287.419 196.227 501.044 -5.89689 448.686 -1432.5 PRESSAVG: 2242400 626.51 -24.3188 -9.92062 -24.3188 436.549 196.883 -13.6807 189.454 -1124.76 GPRESSAVG: 2242400 624.335 -22.3574 -11.9292 -16.0781 433.05 188.785 -16.2293 190.413 -1134.74 ENERGY: 2242400 6464.7139 12188.1456 4963.5712 242.3363 -113341.4303 1217.2688 1.5577 0.0000 35488.3901 -52775.4467 310.9272 -88263.8368 -52586.6799 309.9034 -12374.7921 -228.4678 455201.6009 -20.5682 -25.7851 SMD 2242500 -25.0854 -4.0852 -17.3627 0 -0 21.9323 PRESSURE: 2242500 -11109.1 99.8993 73.9612 99.8993 -11239.7 334.161 67.5486 328.21 -12570.7 GPRESSURE: 2242500 1220.68 -151.734 57.572 122.733 904.229 309.307 79.2862 229.677 -630.07 PRESSAVG: 2242500 593.103 70.9028 -36.0082 70.9028 479.97 296.807 -38.7314 290.506 -1064.53 GPRESSAVG: 2242500 599.709 59.8198 -26.3666 70.7855 473.927 307.456 -33.695 288.186 -1054.06 ENERGY: 2242500 6337.5999 12288.5540 4991.7039 239.0765 -113349.5306 1290.2395 1.3034 0.0000 35437.5341 -52763.5193 310.4816 -88201.0534 -52574.6535 310.5616 -11639.8321 498.2792 455247.2109 2.8472 6.5263 SMD 2242600 -25.2302 -3.8103 -17.1931 0 -0 10.0806 PRESSURE: 2242600 -11509.5 162.871 263.601 162.871 -11940.3 525.112 251.746 515.075 -13228.6 GPRESSURE: 2242600 436.524 129.116 240.725 44.1411 -88.6572 420.291 196.03 235.434 -1404.8 PRESSAVG: 2242600 642.458 21.2638 -1.26077 21.2638 452.018 310.168 -8.22137 302.334 -1086.81 GPRESSAVG: 2242600 648.663 38.2577 -7.70834 11.2068 456.129 313.682 -8.06323 296.435 -1090.66 ENERGY: 2242600 6330.5030 12212.0580 5044.0981 243.0164 -112973.6272 1004.5260 1.9559 0.0000 35382.6490 -52754.8207 310.0008 -88137.4697 -52564.5796 309.8909 -12226.1664 -352.3121 456248.2105 2.5555 4.7097 SMD 2242700 -25.3125 -3.72108 -16.8473 0 0 -14.013 PRESSURE: 2242700 -11454.4 17.4517 -303.798 17.4517 -11431.9 222.488 -319.883 209.359 -13459.2 GPRESSURE: 2242700 803.555 29.2167 -21.4262 -6.37515 557.855 236.48 -227.109 316.35 -1208.43 PRESSAVG: 2242700 608.53 10.3305 -25.2179 10.3305 374.184 203.754 -36.8586 192.114 -974.875 GPRESSAVG: 2242700 600.934 4.05994 -26.3903 27.9219 378.065 203.883 -35.2147 191.264 -975.139 ENERGY: 2242700 6445.0874 12168.8050 5039.4798 256.4969 -113140.8827 1250.1448 2.8803 0.0000 35294.4760 -52683.5126 309.2282 -87977.9886 -52495.9446 309.9261 -12115.1780 50.9950 455946.0004 2.6128 1.2867 SMD 2242800 -25.2942 -3.58856 -16.8824 0 0 -11.6463 PRESSURE: 2242800 -11898.7 71.1972 -72.1758 71.1972 -12117.2 -76.4202 -88.8381 -87.6602 -13171.5 GPRESSURE: 2242800 670.991 99.5914 -13.2375 -33.0578 -137.566 -44.449 15.4802 84.2695 -1381.44 PRESSAVG: 2242800 786.641 -14.2991 -70.5565 -14.2991 370.753 182.473 -89.4795 173.759 -1109.39 GPRESSAVG: 2242800 784.993 -19.3192 -69.6941 -20.2831 379.525 177.009 -95.8374 180.57 -1102.79 ENERGY: 2242800 6354.6780 12284.1893 4997.2085 251.3880 -112910.7918 1107.8142 2.0134 0.0000 35241.5598 -52671.9406 308.7646 -87913.5004 -52486.5016 309.8248 -12395.8169 -282.6713 457302.9555 16.0022 20.5772 SMD 2242900 -24.9663 -3.32398 -17.1954 0 -0 10.0337 PRESSURE: 2242900 -11419.8 -256.605 -105.797 -256.605 -11556.4 197.029 -115.801 181.652 -13171.7 GPRESSURE: 2242900 1043.98 -146.367 35.286 -46.6895 352.766 287.323 41.6012 -1.88755 -1190.87 PRESSAVG: 2242900 836.627 -67.3209 -11.5128 -67.3209 369.037 144.11 -27.098 132.129 -1199.94 GPRESSAVG: 2242900 840.01 -64.096 -12.5979 -64.3908 359.61 144.211 -25.4781 135.205 -1201.43 ENERGY: 2242900 6422.3257 12152.8608 4999.0494 258.9955 -112872.3194 1097.0259 1.8265 0.0000 35289.1865 -52651.0492 309.1819 -87940.2357 -52461.8336 309.9654 -12049.3181 68.6234 457224.6260 1.9079 -0.6031 SMD 2243000 -24.9314 -4.01142 -16.9252 0 0 -8.8117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2243000 -11363.8 -142.387 -135.598 -142.387 -12037.3 603.099 -145.922 587.592 -13253.7 GPRESSURE: 2243000 1214.33 26.9077 -44.4869 123.76 440.863 312.632 -49.577 381.747 -985.202 PRESSAVG: 2243000 676.191 -1.16634 -95.9977 -1.16634 382.799 147.167 -106.766 129.765 -1056.35 GPRESSAVG: 2243000 672.29 1.64964 -86.5041 -8.27708 386.738 149.694 -99.778 115.973 -1059.27 TIMING: 2243000 CPU: 52187.2, 0.0230795/step Wall: 52187.2, 0.0230795/step, 24.0861 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2243000 6513.2328 12148.6753 5032.2964 259.1789 -113074.6031 1200.5756 0.9952 0.0000 35320.7402 -52598.9087 309.4584 -87919.6490 -52419.0958 309.7692 -12218.2612 223.3318 455928.9543 0.8785 -0.0790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2243000 WRITING COORDINATES TO DCD FILE AT STEP 2243000 WRITING COORDINATES TO RESTART FILE AT STEP 2243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2243000 FINISHED WRITING RESTART VELOCITIES SMD 2243100 -24.7911 -3.90335 -16.6325 0 0 -29.213 PRESSURE: 2243100 -11353.4 77.6549 25.8312 77.6549 -11726.6 354.638 11.7697 346.073 -13270 GPRESSURE: 2243100 913.886 45.5723 96.3065 -30.605 491.041 190.302 -7.3269 191.423 -1223.29 PRESSAVG: 2243100 763.444 -42.7532 56.8447 -42.7532 404.135 143.866 46.0029 129.459 -1245.27 GPRESSAVG: 2243100 763.344 -55.7732 47.3421 -37.5229 402.94 135.866 42.7464 143.211 -1246.91 ENERGY: 2243100 6424.7311 12207.4586 5049.3228 259.0785 -113026.0038 1195.8833 0.7295 0.0000 35198.7627 -52690.0374 308.3897 -87888.8001 -52506.1551 310.0914 -12116.6777 60.5458 455784.7744 -25.8958 -26.8742 SMD 2243200 -24.4022 -3.17894 -16.6094 0 0 -30.8924 PRESSURE: 2243200 -10831.6 -209.672 -8.89932 -209.672 -11041 222.54 -19.4116 209.414 -12594.8 GPRESSURE: 2243200 931.406 -195.081 -28.2948 -185.194 969.123 -27.8198 1.89933 9.29829 -773.815 PRESSAVG: 2243200 761.418 -14.4175 6.29181 -14.4175 444.863 90.3914 -2.56897 81.8081 -1163.75 GPRESSAVG: 2243200 760.623 -10.1834 6.05904 -11.2183 434.197 95.974 0.955981 68.9947 -1161.07 ENERGY: 2243200 6314.6348 12203.0641 4967.0686 228.4599 -113282.2353 1255.2309 1.1418 0.0000 35540.6956 -52771.9397 311.3855 -88312.6353 -52579.3433 309.8342 -11489.1232 375.5710 455642.8854 14.1762 11.2503 SMD 2243300 -23.9712 -2.48826 -16.9022 0 0 -10.6139 PRESSURE: 2243300 -11293.3 -200.627 105.165 -200.627 -11631.7 418.302 99.396 410.195 -13428 GPRESSURE: 2243300 571.758 -139.999 -117.728 -263.496 176.942 300.849 -19.3203 332.768 -1312.74 PRESSAVG: 2243300 860.299 -27.1544 27.0616 -27.1544 338.912 194.493 20.8413 183.308 -1108.68 GPRESSAVG: 2243300 863.058 -21.0396 20.8789 -26.4329 349.37 193.478 22.4246 199.682 -1119.37 ENERGY: 2243300 6401.5136 12330.2973 4993.4979 250.0477 -113095.3939 1191.6230 1.0434 0.0000 35151.0826 -52776.2883 307.9719 -87927.3709 -52594.2725 309.7005 -12117.6666 -188.0133 456212.0094 30.1773 31.0188 SMD 2243400 -23.4512 -2.61027 -16.8541 0 0 -14.0297 PRESSURE: 2243400 -11341.1 -101.239 217.154 -101.239 -11496.8 338.01 208.791 327.871 -13316 GPRESSURE: 2243400 821.102 -124.112 52.652 -31.3131 687.686 263.014 4.81944 348.694 -1267.91 PRESSAVG: 2243400 795.903 88.5658 57.9674 88.5658 431.086 281.847 51.8283 269.69 -1264.07 GPRESSAVG: 2243400 798.461 85.7592 57.034 81.0927 442.794 283.888 47.724 249.621 -1248.13 ENERGY: 2243400 6328.7807 12166.9311 5005.0578 259.4393 -113098.4541 1182.2063 1.6118 0.0000 35389.2136 -52765.2134 310.0583 -88154.4270 -52570.2664 309.2449 -12051.3128 80.2913 455303.7944 -12.3596 -2.2909 SMD 2243500 -23.5989 -3.06844 -17.1871 0 -0 9.04056 PRESSURE: 2243500 -11279.2 -269.344 224.448 -269.344 -12116.5 380.02 203.775 368.269 -13045.9 GPRESSURE: 2243500 999.753 10.6846 34.1127 54.7292 128.727 108.284 137.501 268.918 -1103.44 PRESSAVG: 2243500 810.878 114.442 -13.9371 114.442 445.995 213.319 -27.4539 201.258 -1190.17 GPRESSAVG: 2243500 812.582 110.017 -6.27843 121.757 431.204 212.114 -36.3391 208.04 -1186.39 ENERGY: 2243500 6377.0304 12266.7443 5012.0452 245.4433 -113055.2510 1117.4528 2.5898 0.0000 35275.5765 -52758.3687 309.0627 -88033.9452 -52576.3309 310.0549 -12147.1688 8.3476 455303.7125 22.2348 19.1313 SMD 2243600 -24.3333 -2.92917 -17.5624 0 -0 35.0465 PRESSURE: 2243600 -11552.2 -149.075 -49.6067 -149.075 -12718.7 366.944 -65.4254 363.564 -13532.7 GPRESSURE: 2243600 789.569 173.215 -43.5336 95.1036 -110.13 308.186 -125.307 293.385 -1102.96 PRESSAVG: 2243600 841.999 20.2 -31.8925 20.2 400.607 269.846 -49.8026 261.051 -1202.22 GPRESSAVG: 2243600 841.394 21.2039 -29.904 11.5799 405.834 269.731 -39.0269 265.331 -1211.61 ENERGY: 2243600 6318.9466 12209.4966 4948.2889 256.0410 -113009.4187 1114.5030 3.2230 0.0000 35384.7413 -52774.1784 310.0191 -88158.9197 -52586.5239 309.7675 -12601.2071 -141.1748 454872.1008 13.4619 11.8736 SMD 2243700 -24.933 -2.61846 -17.6625 0 -0 41.9322 PRESSURE: 2243700 -11583.4 -156.959 -308.685 -156.959 -11985.3 276.111 -326.799 271.334 -13373.3 GPRESSURE: 2243700 998.153 -45.2529 -185.672 -63.582 208.939 241.044 -56.3089 400.686 -1041.22 PRESSAVG: 2243700 813.465 -3.59454 -37.7116 -3.59454 403.973 273.88 -59.3429 267.552 -1163.6 GPRESSAVG: 2243700 808.9 -0.910451 -33.1633 9.9017 409.527 275.95 -60.3782 260.801 -1163.52 ENERGY: 2243700 6397.6930 12193.3434 4932.2493 258.2676 -113172.3465 1133.2429 1.7277 0.0000 35593.5495 -52662.2730 311.8485 -88255.8226 -52470.8652 310.4543 -12313.9990 55.2908 455893.7827 17.9449 18.3012 SMD 2243800 -24.6984 -2.51121 -17.4771 0 -0 28.9783 PRESSURE: 2243800 -11346.8 23.0152 263.947 23.0152 -11845.8 19.4447 260.303 16.0584 -13680.4 GPRESSURE: 2243800 492.74 -38.4659 113.846 -41.8761 127.42 -31.3597 72.6245 50.8826 -1676.87 PRESSAVG: 2243800 811.13 23.7022 -62.0488 23.7022 402.244 218.829 -63.6956 209.564 -1123.68 GPRESSAVG: 2243800 807.117 23.2159 -68.8888 15.2099 387.406 221.634 -62.859 211.273 -1131.11 ENERGY: 2243800 6456.8395 12338.0434 5020.9734 248.4922 -112934.8679 1049.1248 1.0002 0.0000 35233.1450 -52587.2492 308.6909 -87820.3943 -52406.9504 310.8938 -12290.9669 -352.2375 456116.9397 29.8989 21.1385 SMD 2243900 -23.6436 -2.60673 -16.8745 0 0 -12.9552 PRESSURE: 2243900 -11307.8 -282.14 120.252 -282.14 -11573 325.948 105.539 315.011 -13123.8 GPRESSURE: 2243900 960.265 -14.2902 257.914 -225.072 622.26 232.694 134.679 284.67 -935.563 PRESSAVG: 2243900 685.884 13.4128 14.45 13.4128 454.029 275.991 8.60972 266.259 -1191 GPRESSAVG: 2243900 693.355 11.0171 12.6769 14.0313 463.811 275.472 7.21825 268.62 -1186.65 ENERGY: 2243900 6551.1335 12227.3394 4993.8689 237.2450 -113458.1648 1296.7552 1.6503 0.0000 35513.3904 -52636.7822 311.1462 -88150.1725 -52453.9797 310.2821 -12001.5184 215.6541 455003.4680 -17.0284 -9.8272 SMD 2244000 -23.1425 -2.45582 -16.5638 0 0 -34.6134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2244000 -10894.6 -232.778 171.568 -232.778 -11395.5 461.698 163.254 440.875 -13258.2 GPRESSURE: 2244000 913.961 -34.0402 193.162 -162.891 526.941 392.898 136.783 143.84 -1012.55 PRESSAVG: 2244000 685.613 -105.638 107.619 -105.638 371.069 169.902 96.0172 157.936 -1030.3 GPRESSAVG: 2244000 691.272 -97.0343 110.281 -108.364 371.763 153.996 89.804 162.429 -1022.27 TIMING: 2244000 CPU: 52210.2, 0.0230857/step Wall: 52210.2, 0.0230857/step, 24.0861 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2244000 6443.9684 12217.0194 5004.4432 223.0090 -113208.6053 1240.4492 1.7963 0.0000 35422.3347 -52655.5851 310.3485 -88077.9199 -52468.6050 310.5802 -11849.4279 142.7824 454606.3329 8.7927 13.5871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2244000 WRITING COORDINATES TO DCD FILE AT STEP 2244000 WRITING COORDINATES TO RESTART FILE AT STEP 2244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2244000 FINISHED WRITING RESTART VELOCITIES SMD 2244100 -23.0523 -2.93735 -16.8619 0 0 -13.97 PRESSURE: 2244100 -11759 -43.7454 68.6137 -43.7454 -11671 365.874 56.1225 343.238 -13321.5 GPRESSURE: 2244100 233.208 50.9857 232.426 -77.5569 345.881 208.889 281.182 338.085 -1169.54 PRESSAVG: 2244100 656.66 -85.9066 79.9365 -85.9066 470.596 323.521 71.3697 302.787 -1153.57 GPRESSAVG: 2244100 655.968 -100.056 82.407 -80.1637 468.572 328.546 72.879 290.698 -1164.39 ENERGY: 2244100 6449.8562 12265.5757 4966.6989 247.7946 -112947.3227 984.9927 3.0193 0.0000 35449.2191 -52580.1662 310.5840 -88029.3853 -52392.9743 310.7889 -12250.4829 -196.8170 455678.2683 -8.7718 -13.2823 SMD 2244200 -24.1051 -3.07813 -17.0946 0 -0 2.12548 PRESSURE: 2244200 -11354.8 -269.165 -516.068 -269.165 -11590.8 389.11 -539.8 377.459 -13171.6 GPRESSURE: 2244200 884.076 -34.6023 -352.618 98.4075 672.117 139.965 -332.593 263.485 -1162.83 PRESSAVG: 2244200 714.051 -63.5133 5.28423 -63.5133 497.088 319.137 -13.0256 302.625 -1167.55 GPRESSAVG: 2244200 707.296 -39.0058 -4.53404 -66.6652 496.118 321.148 -15.8876 314.766 -1168.7 ENERGY: 2244200 6533.0976 12140.3655 5033.4099 244.7179 -113100.2832 1242.3290 3.2189 0.0000 35291.6483 -52611.4960 309.2035 -87903.1443 -52430.8888 310.4530 -12039.0732 131.1202 455639.5303 14.5309 11.5701 LDB: ============= START OF LOAD BALANCING ============== 52259.3 LDB: ============== END OF LOAD BALANCING =============== 52259.3 SMD 2244300 -24.7821 -3.58809 -16.728 0 0 -23.4161 PRESSURE: 2244300 -12044.3 -29.5662 -551.895 -29.5662 -12276.5 353.099 -565.909 348.854 -13032.1 GPRESSURE: 2244300 512.742 59.0301 -170.807 185.657 83.7254 215.868 -397.308 98.6175 -983.621 PRESSAVG: 2244300 757.806 -9.84799 -116.498 -9.84799 380.749 290.951 -134.667 282.75 -1160.33 GPRESSAVG: 2244300 766.349 -26.7305 -108.612 -3.64584 376.159 290.923 -132.368 278.031 -1158.2 ENERGY: 2244300 6498.9393 12072.7199 4957.8036 232.1465 -113301.3130 1370.0321 1.4539 0.0000 35496.4159 -52671.8019 310.9975 -88168.2178 -52487.5709 310.6118 -12450.9577 -129.0510 455528.1346 -7.2573 -5.2294 LDB: ============= START OF LOAD BALANCING ============== 52261.6 LDB: TIME 52261.6 LOAD: AVG 1.54972 MAX 1.60156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2664 LDB: TIME 52261.6 LOAD: AVG 1.54972 MAX 1.60156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2664 LDB: ============== END OF LOAD BALANCING =============== 52261.6 SMD 2244400 -25.2158 -3.23775 -16.6609 0 0 -28.1455 PRESSURE: 2244400 -11374.9 69.1205 -462.57 69.1205 -11520.9 384.743 -477.268 386.421 -12839 GPRESSURE: 2244400 667.818 0.536188 -451.6 161.437 523.803 204.092 -303.495 171.744 -834.706 PRESSAVG: 2244400 693.953 96.3716 -169.165 96.3716 374.735 185.273 -186.54 187.89 -1095.22 GPRESSAVG: 2244400 683.137 90.3011 -170.687 102.44 383.858 180.657 -178.11 191.681 -1099.24 ENERGY: 2244400 6363.6661 12226.5651 4983.6710 244.9890 -113179.7278 1320.0826 1.3376 0.0000 35359.3840 -52680.0324 309.7969 -88039.4165 -52495.5101 310.6095 -11911.5899 118.9716 455332.6656 -8.8440 -10.7499 SMD 2244500 -24.9443 -3.1432 -16.94 0 0 -8.82522 PRESSURE: 2244500 -11056.4 34.6072 -436.956 34.6072 -11545.3 -30.2895 -452.176 -24.6088 -12871.6 GPRESSURE: 2244500 1070.87 -7.55147 -212.135 -79.9179 562.822 -168.611 -270.092 97.6289 -987.433 PRESSAVG: 2244500 633.838 22.1029 -46.0719 22.1029 413.091 80.3054 -58.2234 85.8375 -1110.13 GPRESSAVG: 2244500 643.927 28.1854 -43.6812 18.529 407.882 100.039 -59.6687 81.8841 -1106.61 ENERGY: 2244500 6354.7651 12223.1894 4986.5559 250.5519 -113035.0745 1185.7962 1.4722 0.0000 35282.8964 -52749.8474 309.1268 -88032.7438 -52564.9053 309.5313 -11824.4183 215.4188 455559.9309 -21.0674 -18.2674 SMD 2244600 -24.5906 -3.51054 -17.1625 0 -0 6.56649 PRESSURE: 2244600 -12248.9 150.438 4.52358 150.438 -12061.9 373.963 -11.7492 369.712 -13673.7 GPRESSURE: 2244600 152.664 175.215 17.5305 176.859 124.81 306.957 154.034 271.6 -1711.55 PRESSAVG: 2244600 658.023 9.51346 -26.3673 9.51346 462.228 135.653 -39.1926 134.385 -1093.9 GPRESSAVG: 2244600 656.818 9.0059 -29.0422 2.16536 469.912 134.963 -49.686 135.579 -1094.57 ENERGY: 2244600 6458.0389 12347.1319 5044.1828 243.1057 -113074.7867 1016.4632 1.3608 0.0000 35345.1296 -52619.3739 309.6720 -87964.5035 -52429.1145 309.6974 -12661.4909 -478.0237 457415.1457 8.7831 10.7195 SMD 2244700 -24.4588 -3.64247 -16.7559 0 0 -21.7525 PRESSURE: 2244700 -11677.6 -179.414 31.7879 -179.414 -11636.6 391.549 9.47082 382.419 -13067.2 GPRESSURE: 2244700 842.788 -75.2859 108.918 143.963 601.488 351.405 30.5901 106.718 -754.064 PRESSAVG: 2244700 579.351 -34.1439 56.2274 -34.1439 480.786 77.5439 37.4395 70.7841 -1080.02 GPRESSAVG: 2244700 582.796 -32.9791 57.586 -31.7222 473.351 61.3577 42.7942 69.3426 -1081.44 ENERGY: 2244700 6522.7684 12199.2623 5020.1569 271.0411 -113128.3224 1244.0537 1.5411 0.0000 35337.0522 -52532.4467 309.6013 -87869.4989 -52346.9397 310.5042 -12127.1443 230.0704 457036.1861 -6.6287 -8.4298 SMD 2244800 -24.5311 -3.31777 -16.0692 0 0 -69.5325 PRESSURE: 2244800 -11634.1 -231.55 -194.613 -231.55 -11585.4 111.07 -200.076 97.3933 -13217.7 GPRESSURE: 2244800 744.791 39.6663 -104.08 -112.289 585.669 202.652 0.240386 227.594 -1152.99 PRESSAVG: 2244800 626.718 -59.4868 -7.35138 -59.4868 555.027 157.391 -18.678 146.596 -1189.6 GPRESSAVG: 2244800 624.444 -49.6463 -9.29504 -60.4852 552.884 159.42 -18.8816 151.422 -1181.66 ENERGY: 2244800 6456.8959 12343.8400 5022.7132 248.6523 -113054.3265 1272.9072 1.3890 0.0000 35162.4965 -52545.4323 308.0719 -87707.9288 -52366.9484 310.8492 -12145.7143 59.1552 456362.4401 -2.6177 -1.4446 SMD 2244900 -24.7686 -2.58569 -16.7159 0 0 -24.6696 PRESSURE: 2244900 -12197.7 106.858 32.0775 106.858 -11846.2 45.2462 24.8102 31.4902 -13656.4 GPRESSURE: 2244900 360.356 161.86 106.64 243.517 328.116 -55.913 -18.323 -1.51372 -1540.87 PRESSAVG: 2244900 676.262 23.0583 62.6136 23.0583 549.964 122.302 57.4029 103.066 -1212.27 GPRESSAVG: 2244900 672.011 13.244 66.7999 24.7538 552.83 124.949 63.2209 107.457 -1210.6 ENERGY: 2244900 6400.3584 12219.6388 5020.3523 244.0476 -112966.1742 1132.9139 1.8465 0.0000 35299.3581 -52647.6586 309.2710 -87947.0167 -52457.4571 309.5511 -12566.7680 -284.1337 456888.8844 4.6521 4.7458 SMD 2245000 -25.0025 -2.32771 -17.2282 0 -0 10.8554 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2245000 -11180.3 -195.779 221.727 -195.779 -11779.7 423.712 220.077 397.154 -12858.9 GPRESSURE: 2245000 1111.43 43.5613 16.0426 -5.31563 637.111 256.464 191.402 164.239 -602.591 PRESSAVG: 2245000 612.001 21.5701 56.9411 21.5701 475.702 130.71 52.2721 111.782 -1157.1 GPRESSAVG: 2245000 608.219 19.6562 56.6061 6.06082 475.735 126.891 52.6002 109.404 -1169.84 TIMING: 2245000 CPU: 52233.3, 0.0230662/step Wall: 52233.3, 0.0230662/step, 24.0593 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2245000 6366.0802 12333.2357 5053.4028 261.7279 -113455.1301 1443.6977 2.0365 0.0000 35285.9267 -52709.0226 309.1533 -87994.9493 -52510.9948 309.7370 -11939.6499 381.9828 456805.8382 -23.1315 -28.6292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2245000 WRITING COORDINATES TO DCD FILE AT STEP 2245000 WRITING COORDINATES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART VELOCITIES SMD 2245100 -24.6942 -2.39059 -17.6314 0 -0 38.795 PRESSURE: 2245100 -11575.1 -185.175 339.155 -185.175 -11561.2 227.671 323.413 204.766 -13121.9 GPRESSURE: 2245100 483.348 -117.145 98.6439 -88.3798 374.689 61.3167 129.766 11.5701 -1031.87 PRESSAVG: 2245100 648.079 4.86624 39.1399 4.86624 496.26 197.84 27.3803 177.076 -1201.51 GPRESSAVG: 2245100 642.387 6.33985 30.9267 23.6194 494.842 201.71 19.9113 169.644 -1188.71 ENERGY: 2245100 6435.2362 12141.4924 4999.6393 243.5145 -113270.5059 1240.0268 2.2146 0.0000 35456.4314 -52751.9507 310.6472 -88208.3821 -52569.0374 310.3134 -12086.0903 -57.9457 457687.7044 -19.0571 -17.1604 SMD 2245200 -24.1857 -2.3741 -17.8549 0 -0 54.2547 PRESSURE: 2245200 -11370.5 42.065 367.451 42.065 -10772.8 30.3002 344.38 21.6448 -12577.9 GPRESSURE: 2245200 873.741 -0.184072 319.46 -66.2981 991.249 39.1844 192.743 125.978 -390.755 PRESSAVG: 2245200 675.568 -14.1729 164.434 -14.1729 417.736 164.61 145.024 147.973 -1076.86 GPRESSAVG: 2245200 687.319 -19.8002 170.701 -21.9975 412.44 166.096 148.428 151.32 -1077.9 ENERGY: 2245200 6411.9011 12252.3914 5042.2658 241.9481 -113360.5137 1439.5875 1.8220 0.0000 35321.4896 -52649.1083 309.4649 -87970.5979 -52461.4611 310.5068 -11573.7171 491.4114 456604.6009 5.4799 7.2852 SMD 2245300 -23.8247 -2.74747 -17.8353 0 -0 52.8215 PRESSURE: 2245300 -12263.5 -27.3923 139.931 -27.3923 -11379.7 145.002 124.677 131.787 -13224.6 GPRESSURE: 2245300 243.473 102.152 87.7276 -80.655 734.996 -54.7478 -90.2256 100.533 -862.862 PRESSAVG: 2245300 631.306 -0.0687909 85.0353 -0.0687909 454.562 64.0927 66.0102 54.157 -1067.64 GPRESSAVG: 2245300 631.867 13.3439 84.1866 -7.56525 460.546 64.118 68.356 58.5392 -1067.75 ENERGY: 2245300 6493.5878 12238.2697 4995.1787 229.9839 -113398.8473 1332.7365 1.6873 0.0000 35518.1517 -52589.2519 311.1880 -88107.4036 -52403.6532 310.7265 -12289.2635 38.5358 458252.1760 6.0752 8.2225 SMD 2245400 -23.47 -2.54815 -17.6193 0 -0 37.7478 PRESSURE: 2245400 -11637 -81.5799 -195.28 -81.5799 -12135.7 -41.4619 -214.341 -49.9797 -12943.2 GPRESSURE: 2245400 559.421 47.434 -209.404 -60.4988 54.2381 -79.7194 -75.6573 -124.671 -972.883 PRESSAVG: 2245400 604.285 -96.4423 43.1682 -96.4423 354.945 41.1778 26.5693 27.8803 -964.812 GPRESSAVG: 2245400 595.508 -99.2001 43.5658 -73.5724 361.806 39.5206 41.5869 29.3524 -964.032 ENERGY: 2245400 6473.0473 12297.3660 5041.7110 250.3338 -113205.5490 1298.3759 2.1821 0.0000 35233.5056 -52609.0273 308.6941 -87842.5329 -52420.3704 309.9545 -12238.6038 -119.7413 458191.5237 -1.8607 -2.2398 SMD 2245500 -22.6427 -2.44417 -17.4756 0 -0 27.6944 PRESSURE: 2245500 -11408.4 -45.0602 -142.645 -45.0602 -11661.3 28.697 -166.899 22.3736 -13738.7 GPRESSURE: 2245500 1009.29 -66.3516 -114.083 -206.515 588.59 -39.599 -228.412 111.191 -1354.34 PRESSAVG: 2245500 650.241 -58.3894 28.2273 -58.3894 408.711 87.7068 5.84469 77.9504 -1063.53 GPRESSAVG: 2245500 646.07 -54.4993 31.5426 -75.2586 404.691 80.9935 -3.55272 74.4006 -1066.41 ENERGY: 2245500 6341.4661 12207.8917 4951.7989 228.7892 -113239.1542 1261.1330 2.1030 0.0000 35638.6478 -52607.3245 312.2437 -88245.9723 -52419.0579 310.7302 -12269.4648 81.1800 457625.7993 -1.5256 -5.2159 SMD 2245600 -22.7258 -2.91737 -17.1148 0 -0 2.55502 PRESSURE: 2245600 -11430.5 616.329 153.791 616.329 -12448.9 333.411 121.269 331.277 -13696.7 GPRESSURE: 2245600 853.968 308.321 276.795 270.237 -114.546 234.499 218.946 98.3787 -1478.52 PRESSAVG: 2245600 585.353 -0.550675 64.6681 -0.550675 353.62 134.477 35.0077 130.432 -1004.06 GPRESSAVG: 2245600 596.256 -12.258 63.534 -4.51468 348.962 143.07 22.6225 118.043 -998.921 ENERGY: 2245600 6444.2831 12244.9676 5044.5552 253.3534 -113231.6286 1260.4065 2.9627 0.0000 35390.0555 -52591.0447 310.0657 -87981.1002 -52402.2293 310.8406 -12525.3491 -246.3662 456395.3339 -21.6963 -17.9007 SMD 2245700 -23.9173 -3.53621 -17.02 0 0 -4.10048 PRESSURE: 2245700 -10769.4 -2.92642 338.164 -2.92642 -11036.6 283.929 307.096 288.717 -12934.7 GPRESSURE: 2245700 915.566 44.3103 408.871 -49.1997 682.438 187.434 522.417 109.866 -1103.84 PRESSAVG: 2245700 703.188 101.428 145.008 101.428 336.235 39.7791 116.574 37.8278 -1042.61 GPRESSAVG: 2245700 701.988 102.298 142.004 110.503 334.524 34.3536 116.413 40.9001 -1050.63 ENERGY: 2245700 6503.8877 12266.7129 4951.1488 249.4363 -113297.6777 1310.5775 2.9096 0.0000 35399.0612 -52613.9437 310.1446 -88013.0049 -52427.3589 309.8619 -11580.2504 164.7215 456034.7916 -1.0614 -4.7068 SMD 2245800 -24.9848 -4.04375 -17.3335 0 -0 17.6121 PRESSURE: 2245800 -11732.8 174.861 35.4856 174.861 -11786.9 286.968 1.99821 289.369 -12896.8 GPRESSURE: 2245800 318.632 112.958 125.532 208.411 274.823 134.095 45.2362 59.1687 -819.999 PRESSAVG: 2245800 594.94 39.6509 108.138 39.6509 527.708 214.705 72.8171 217.203 -1003.44 GPRESSAVG: 2245800 582.424 40.013 108.591 42.4022 534.837 209.975 86.6177 228.381 -1003.44 ENERGY: 2245800 6524.5061 12327.8415 5027.8088 256.4357 -113058.3957 1054.9573 5.8792 0.0000 35323.3850 -52537.5823 309.4815 -87860.9673 -52351.6414 310.5627 -12138.8271 -75.5149 456409.1439 39.7369 37.9396 SMD 2245900 -25.4253 -3.95267 -18.0065 0 -0 64.3035 PRESSURE: 2245900 -11145.2 -187.315 15.2766 -187.315 -11825.3 180.173 -13.9732 185.1 -13147.2 GPRESSURE: 2245900 764.606 -147.016 46.6043 -143.553 358.826 102.142 9.05962 5.71906 -1066.71 PRESSAVG: 2245900 555.299 8.15138 -5.9381 8.15138 351.125 -8.85081 -24.4506 -6.45928 -1110.17 GPRESSAVG: 2245900 564.622 8.40767 -0.809895 8.00352 357.471 0.9756 -25.5295 -8.46381 -1107.88 ENERGY: 2245900 6425.4068 12359.7828 5041.1217 240.5707 -113154.2238 1069.5856 4.3758 0.0000 35504.5992 -52508.7811 311.0692 -88013.3803 -52323.3270 310.8695 -12039.2075 18.9088 456244.3020 -67.9150 -61.9294 SMD 2246000 -24.8745 -4.22475 -17.7747 0 -0 48.1281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2246000 -11035.5 11.4426 -204.904 11.4426 -11231.6 191.611 -226.616 194.185 -12820 GPRESSURE: 2246000 685.906 -9.35114 -63.7887 22.1653 537.11 -39.5313 116.979 32.5039 -716.439 PRESSAVG: 2246000 609.265 -14.4674 48.8893 -14.4674 408.331 94.704 23.6743 97.3081 -1021.34 GPRESSAVG: 2246000 612.662 -20.3133 46.782 -7.43586 399.586 90.5739 26.5685 96.7722 -1021 TIMING: 2246000 CPU: 52256.4, 0.0230976/step Wall: 52256.4, 0.0230976/step, 24.0857 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2246000 6483.9221 12456.6054 5035.5210 257.9868 -113005.6922 1014.5047 3.1036 0.0000 35303.2385 -52450.8101 309.3050 -87754.0486 -52270.4772 311.1492 -11695.7240 168.8592 455528.0088 -1.2483 -2.9167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2246000 WRITING COORDINATES TO DCD FILE AT STEP 2246000 WRITING COORDINATES TO RESTART FILE AT STEP 2246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2246000 FINISHED WRITING RESTART VELOCITIES SMD 2246100 -24.9465 -4.26189 -17.6108 0 -0 36.6677 PRESSURE: 2246100 -12507.5 -90.5578 -230.393 -90.5578 -12463.8 -56.8752 -247.197 -63.9455 -13847.9 GPRESSURE: 2246100 2.68487 -155.139 -103.456 -71.3109 -249.423 -117.437 -57.8986 -243.564 -1434.51 PRESSAVG: 2246100 652.272 40.6498 -23.6654 40.6498 498.847 64.9969 -44.0907 63.7294 -1114.97 GPRESSAVG: 2246100 658.504 44.3764 -18.2836 29.446 498.13 60.2374 -45.2629 57.976 -1114.72 ENERGY: 2246100 6384.1505 12335.9672 5048.5388 245.1792 -113193.9670 1155.6944 2.3935 0.0000 35579.5221 -52442.5214 311.7256 -88022.0434 -52246.6969 311.4826 -12939.7399 -560.4151 456078.7851 12.0481 13.9697 SMD 2246200 -25.0812 -3.99953 -17.4749 0 -0 27.1602 PRESSURE: 2246200 -11315.8 -614.981 69.9231 -614.981 -11415.8 -344.079 48.0501 -358.099 -12837.7 GPRESSURE: 2246200 800.481 -396.653 143.415 -205.091 830.583 -276.962 67.0401 -318.346 -767.983 PRESSAVG: 2246200 652.792 -114.392 5.90699 -114.392 469.401 -11.6757 -15.6764 -23.6874 -1068.01 GPRESSAVG: 2246200 652.053 -112.151 2.94293 -96.4644 469.658 -1.46139 -13.1844 -22.2967 -1060.9 ENERGY: 2246200 6354.1232 12355.6981 5090.0019 250.1263 -112985.3517 1088.5341 3.7580 0.0000 35336.7315 -52506.3786 309.5985 -87843.1101 -52319.6985 310.5227 -11856.4401 287.6937 456360.7508 18.0614 20.2711 SMD 2246300 -25.0458 -3.65606 -17.0471 0 0 -2.63647 PRESSURE: 2246300 -11304.7 100.308 -34.355 100.308 -11447.1 -141.235 -51.5547 -148.405 -13158.2 GPRESSURE: 2246300 522.132 217.605 -51.1942 158.853 870.687 -77.4241 -246.189 -152.458 -761.979 PRESSAVG: 2246300 596.655 -32.7698 -2.43187 -32.7698 491.52 -43.6465 -18.5008 -54.5198 -1087.03 GPRESSAVG: 2246300 590.382 -31.861 -10.3847 -40.4883 496.213 -43.586 -32.2332 -50.2841 -1090.61 ENERGY: 2246300 6359.5230 12345.3879 5101.8467 255.7269 -113525.9559 1435.1656 2.8784 0.0000 35462.6121 -52562.8155 310.7014 -88025.4275 -52377.2339 310.6394 -11970.0330 210.2799 455423.1761 0.3832 -1.3389 SMD 2246400 -24.815 -3.46101 -16.8632 0 0 -15.478 PRESSURE: 2246400 -12408.5 -76.9338 151.149 -76.9338 -11793.4 117.559 133.482 116.936 -13563.6 GPRESSURE: 2246400 137.165 82.7535 139.921 -58.93 347.216 165.116 8.80522 245.124 -1324.98 PRESSAVG: 2246400 552.495 -25.7051 74.9872 -25.7051 589.94 158.014 58.2389 151.861 -1187.96 GPRESSAVG: 2246400 549.342 -39.0684 81.7546 -38.8092 589.133 157.363 65.1934 163.288 -1189.38 ENERGY: 2246400 6483.2504 12397.9431 5007.3434 242.0538 -113258.6621 1142.6351 2.2679 0.0000 35351.4153 -52631.7532 309.7271 -87983.1684 -52447.4356 310.7154 -12588.4889 -280.1983 456581.9722 -15.1764 -16.9693 SMD 2246500 -24.7334 -3.93784 -16.7348 0 0 -24.469 PRESSURE: 2246500 -11939.6 -213.885 283.804 -213.885 -11294.4 -84.8495 265.864 -81.9683 -13359.4 GPRESSURE: 2246500 681.523 41.2872 153.999 -81.1669 745.13 -93.3436 112.935 -116.961 -999.541 PRESSAVG: 2246500 565.29 -58.1986 108.783 -58.1986 668.561 11.0297 87.1338 11.0357 -1187.48 GPRESSAVG: 2246500 574.363 -46.6919 104.314 -58.2312 655.154 8.51818 90.8719 6.72835 -1186.6 ENERGY: 2246500 6384.9514 12217.6560 4975.7347 265.9486 -113458.2154 1297.2198 2.8116 0.0000 35705.1392 -52608.7541 312.8262 -88313.8933 -52420.5748 310.8911 -12197.7668 142.3706 456225.7709 15.4580 14.3047 SMD 2246600 -24.6122 -3.82731 -17.0713 0 0 -1.16071 PRESSURE: 2246600 -11983.2 -89.2427 -129.716 -89.2427 -11990.6 19.4046 -145.549 25.3863 -12852 GPRESSURE: 2246600 247.256 -211.249 -182.708 -4.06172 126.298 186.911 -188.911 238.782 -870.807 PRESSAVG: 2246600 590.468 55.7576 28.8192 55.7576 519.413 122.045 12.4894 127.213 -1110.05 GPRESSAVG: 2246600 583.437 61.9509 31.5729 55.9519 521.855 124.164 2.95487 116.71 -1115.27 ENERGY: 2246600 6308.5327 12402.0236 5009.4811 269.5618 -113185.6657 1174.6806 1.8738 0.0000 35383.2629 -52636.2493 310.0061 -88019.5122 -52449.9998 310.5663 -12275.2394 -165.7513 456892.0756 -0.0551 -3.3261 SMD 2246700 -24.7573 -3.46729 -17.2427 0 -0 10.6757 PRESSURE: 2246700 -11890.6 267.996 -130.195 267.996 -11672.4 -64.7244 -147.637 -60.1201 -12974.2 GPRESSURE: 2246700 504.528 32.39 -238.159 24.8307 555.481 17.3792 -117.949 48.8652 -820.527 PRESSAVG: 2246700 599.148 37.5255 58.0305 37.5255 502.706 73.0996 41.1529 77.2904 -1025.17 GPRESSAVG: 2246700 606.784 31.2959 56.5665 33.493 508.22 70.6885 44.0863 66.4419 -1025.53 ENERGY: 2246700 6426.9299 12304.4514 4999.3699 246.3340 -113252.3708 1367.9739 1.1940 0.0000 35186.4106 -52719.7070 308.2814 -87906.1176 -52536.5579 310.1413 -12179.0504 79.8274 456877.9862 25.5627 29.8231 SMD 2246800 -24.8956 -3.16946 -17.4608 0 -0 25.766 PRESSURE: 2246800 -11648.9 446.284 -83.7678 446.284 -11209.4 360.629 -103.636 372.884 -13228.8 GPRESSURE: 2246800 549.99 223.514 -174.425 297.524 365.914 178.113 -207.123 219.193 -1316.03 PRESSAVG: 2246800 589.173 95.9958 142.933 95.9958 486.752 92.3899 124.695 105.27 -1074.94 GPRESSAVG: 2246800 584.37 89.6769 140.686 98.9743 492.534 88.8461 122.207 114.424 -1069.7 ENERGY: 2246800 6409.0859 12348.7730 5033.9356 242.0868 -113328.6588 1242.5879 2.1405 0.0000 35253.6756 -52796.3734 308.8708 -88050.0490 -52613.6453 309.2777 -12029.0139 -133.3742 456628.9346 0.3278 2.3997 SMD 2246900 -24.6799 -2.79998 -17.3982 0 -0 21.3447 PRESSURE: 2246900 -11613.7 216.699 457.368 216.699 -11485.6 213.578 439.336 228.927 -12483.1 GPRESSURE: 2246900 810.866 78.4503 332.736 50.5522 511.584 85.9229 347.685 148.504 -496.751 PRESSAVG: 2246900 599.325 40.1796 85.0547 40.1796 463.461 -62.0202 66.6089 -46.8702 -1119.82 GPRESSAVG: 2246900 597.578 52.0528 89.1201 45.7474 462.618 -53.6455 71.2471 -45.2423 -1121.6 ENERGY: 2246900 6364.1600 12297.3505 5049.4036 253.6087 -113318.4045 1368.4347 3.5204 0.0000 35135.3225 -52846.6041 307.8338 -87981.9266 -52665.2645 309.4954 -11860.7918 275.2329 456068.4866 -19.0101 -20.4686 SMD 2247000 -24.2906 -2.41865 -17.0047 0 0 -6.06674 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2247000 -12035.7 148.382 199.516 148.382 -11510.5 32.6832 187.914 36.9981 -13314.1 GPRESSURE: 2247000 360.943 79.8646 194.239 215.38 408.237 -162.422 12.9586 123.78 -1330.54 PRESSAVG: 2247000 519.034 21.7065 121.951 21.7065 465.875 -49.125 108.638 -39.2973 -992.243 GPRESSAVG: 2247000 520.973 13.5961 118.659 28.6312 466.269 -54.8446 100.543 -41.4578 -989.423 TIMING: 2247000 CPU: 52279.6, 0.0231742/step Wall: 52279.6, 0.0231742/step, 24.1591 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2247000 6388.6531 12267.6469 5032.6776 244.7120 -112906.8081 1015.8788 2.4532 0.0000 35119.6221 -52835.1645 307.6963 -87954.7865 -52652.6456 309.2262 -12286.7579 -187.1188 456954.9311 -2.4446 -0.7270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2247000 WRITING COORDINATES TO DCD FILE AT STEP 2247000 WRITING COORDINATES TO RESTART FILE AT STEP 2247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2247000 FINISHED WRITING RESTART VELOCITIES SMD 2247100 -24.2283 -2.07741 -16.4124 0 0 -47.2875 PRESSURE: 2247100 -11396.1 -206.922 204.935 -206.922 -11433 89.3914 190.302 97.5068 -13032.8 GPRESSURE: 2247100 910.904 -32.4984 99.7197 -159.758 545.615 -84.4731 139.216 -28.3602 -1026.07 PRESSAVG: 2247100 615.893 19.0016 119.041 19.0016 507.701 93.3931 104.841 101.804 -1099.66 GPRESSAVG: 2247100 610.072 20.5116 120.8 14.736 504.114 93.8702 94.1276 94.7966 -1097.73 ENERGY: 2247100 6379.8185 12190.8473 5057.1318 240.5998 -113384.8634 1323.2952 2.3567 0.0000 35244.5650 -52946.2491 308.7910 -88190.8141 -52763.2213 309.3775 -11953.9673 143.4824 456662.3615 7.9789 5.4859 SMD 2247200 -24.1678 -1.84853 -16.2645 0 0 -57.6341 PRESSURE: 2247200 -11911.8 264.817 -158.606 264.817 -11863.3 279.3 -177.832 284.69 -13175.3 GPRESSURE: 2247200 516.052 337.563 90.1209 246.873 619.951 170.811 -43.069 193.534 -936.724 PRESSAVG: 2247200 603.127 23.025 86.2378 23.025 425.046 76.0442 71.3547 84.028 -1062.99 GPRESSAVG: 2247200 608.023 28.8241 92.0703 20.7068 432.488 85.1583 90.989 90.9942 -1070.03 ENERGY: 2247200 6373.7695 12199.4672 5011.3745 247.2806 -113469.6790 1259.6640 3.6029 0.0000 35487.5764 -52886.9438 310.9201 -88374.5202 -52701.8572 309.8051 -12316.7822 66.4263 455976.3985 -11.6051 -9.8390 SMD 2247300 -24.5835 -2.11557 -16.3205 0 0 -53.811 PRESSURE: 2247300 -12216.1 10.7141 365.345 10.7141 -12153.7 317.869 341.562 324.755 -13562.1 GPRESSURE: 2247300 453.333 -23.1126 337.411 -54.6989 226.756 115.701 294.391 33.4418 -1044.57 PRESSAVG: 2247300 530.73 72.7934 62.1284 72.7934 463.395 87.6936 44.0619 89.6503 -1090.04 GPRESSAVG: 2247300 541.326 72.2499 63.3938 61.5285 462.922 87.4063 46.8083 89.8555 -1085.77 ENERGY: 2247300 6466.8968 12332.6889 5026.8048 259.9882 -113504.6723 1219.8360 2.9186 0.0000 35351.3172 -52844.2218 309.7263 -88195.5390 -52655.1860 310.1517 -12643.9700 -121.4926 456074.5285 -31.9719 -27.1726 SMD 2247400 -24.3353 -2.62335 -17.0987 0 -0 0.184241 PRESSURE: 2247400 -11997.9 -663.3 -23.0223 -663.3 -11907.8 137.927 -45.0583 143.989 -13910.1 GPRESSURE: 2247400 466.353 -252.943 -65.3465 -363.02 425.928 21.0696 23.7683 -165.303 -1719.2 PRESSAVG: 2247400 667.197 34.5229 105.656 34.5229 441.523 67.9818 83.4465 72.7052 -1107.54 GPRESSAVG: 2247400 652.426 33.7871 96.6892 42.9265 430.456 67.6451 76.9467 60.2435 -1111.8 ENERGY: 2247400 6440.5347 12317.7471 5071.9680 241.5954 -113152.6458 1040.9621 1.7819 0.0000 35179.4621 -52858.5945 308.2206 -88038.0566 -52673.8776 310.5266 -12605.2598 -275.6401 456774.8285 0.3945 -9.6391 SMD 2247500 -24.4859 -3.44262 -17.4104 0 -0 21.7771 PRESSURE: 2247500 -11267.2 -63.748 341.794 -63.748 -11376.4 44.6625 315.689 58.8889 -12996.7 GPRESSURE: 2247500 1067.18 -122.224 442.177 -208.615 682.151 -1.19287 306.254 -52.9136 -875.219 PRESSAVG: 2247500 566.508 -5.28343 157.604 -5.28343 463.94 111.321 130.604 123.477 -1063.26 GPRESSAVG: 2247500 564.214 -8.39287 160.331 -2.72332 468.092 103.173 129.416 138.493 -1067.66 ENERGY: 2247500 6411.1828 12416.3359 5026.3398 242.1514 -113258.3749 1260.2204 2.3887 0.0000 34977.4301 -52922.3257 306.4505 -87899.7558 -52740.1718 308.8793 -11880.0966 291.3711 456935.6921 -10.9365 -11.7845 SMD 2247600 -25.0607 -3.55453 -17.3832 0 -0 19.8171 PRESSURE: 2247600 -11662.2 -18.336 -41.8358 -18.336 -11803.9 -14.2251 -66.7339 0.00496618 -13603.7 GPRESSURE: 2247600 310.267 -30.5931 12.762 5.43864 129.938 157.838 -34.3107 287.7 -1528.18 PRESSAVG: 2247600 633.677 -39.5592 23.9769 -39.5592 426.345 177.829 2.05909 191.83 -1095.15 GPRESSAVG: 2247600 642.27 -39.6571 19.0653 -30.2323 428.173 183.054 -0.675502 205.133 -1090.21 ENERGY: 2247600 6446.8782 12236.3301 4940.7504 236.8709 -113241.6834 1047.0655 3.6404 0.0000 35421.3686 -52908.7793 310.3400 -88330.1479 -52721.6265 309.2223 -12356.6116 -362.6593 456682.8281 -11.7104 -6.5875 SMD 2247700 -25.5395 -3.1954 -17.3721 0 -0 18.9773 PRESSURE: 2247700 -11675.7 235.341 -231.108 235.341 -11767.2 -64.8805 -225.79 -77.1073 -13129.7 GPRESSURE: 2247700 463.3 16.9572 -122.177 210.46 406.055 233.548 -236.145 144.855 -1185 PRESSAVG: 2247700 616.197 42.496 19.5992 42.496 516.689 49.6778 -1.05368 54.5354 -1072.72 GPRESSAVG: 2247700 610.534 44.5117 21.7973 44.2634 520.076 45.0197 3.57102 54.9293 -1078.49 ENERGY: 2247700 6433.5786 12368.0419 5018.6703 239.0105 -113279.9486 1233.1099 3.8331 0.0000 34987.0574 -52996.6469 306.5348 -87983.7043 -52810.5368 309.6844 -12190.8995 -105.2154 456507.2415 20.0553 17.3731 SMD 2247800 -24.8389 -3.07708 -17.5088 0 -0 28.403 PRESSURE: 2247800 -12170.7 149.098 -197.866 149.098 -12081.1 -107.346 -216.011 -110.821 -13225.8 GPRESSURE: 2247800 170.487 85.2182 -106.178 138.643 332.549 113.701 -37.5425 305.707 -1208.1 PRESSAVG: 2247800 577.511 63.2302 -65.7798 63.2302 573.466 -32.888 -77.6531 -38.8765 -1124.61 GPRESSAVG: 2247800 581.465 60.9593 -62.7026 57.5364 570.297 -22.2297 -82.3559 -41.6114 -1118.39 ENERGY: 2247800 6308.1923 12325.6326 5044.2403 234.8367 -113203.1253 1149.4729 3.8285 0.0000 35154.1290 -52982.7932 307.9986 -88136.9221 -52789.1173 308.4693 -12492.5355 -235.0212 457330.5770 8.7874 11.1239 SMD 2247900 -23.6742 -3.03978 -17.1026 0 -0 0.109038 PRESSURE: 2247900 -12068.4 104.426 -346.548 104.426 -11399 458.469 -356.959 461.505 -13079.4 GPRESSURE: 2247900 383.623 -90.2175 -144.208 121.306 630 154.593 -166.17 450.657 -1091.22 PRESSAVG: 2247900 524.51 35.8714 -6.85637 35.8714 539.982 14.5072 -24.371 13.1257 -1019.96 GPRESSAVG: 2247900 524.895 28.9962 -4.97806 33.9261 543.846 8.52478 -27.6185 0.408236 -1019.09 ENERGY: 2247900 6423.9314 12318.5608 5036.1608 252.1386 -113232.5668 1146.7260 2.3414 0.0000 35093.2549 -52959.4529 307.4653 -88052.7078 -52782.4030 309.2352 -12182.2518 -25.8669 456440.3492 14.8426 16.5518 SMD 2248000 -23.3175 -2.70373 -17.0781 0 0 -1.65838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2248000 -12438.5 440.257 -154.808 440.257 -11817.9 157.971 -158.456 159.75 -13502.7 GPRESSURE: 2248000 159.144 233.631 -182.456 519.967 352.868 8.94413 20.6003 396.422 -1392.16 PRESSAVG: 2248000 549.633 65.5473 -0.897988 65.5473 617.496 62.1575 -7.06676 64.4847 -1119.8 GPRESSAVG: 2248000 551.736 81.9587 -1.98427 63.3978 615.038 54.9354 -8.4673 77.4347 -1124.28 TIMING: 2248000 CPU: 52302.8, 0.02318/step Wall: 52302.8, 0.02318/step, 24.1587 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2248000 6383.8874 12342.8314 4996.0238 250.9647 -113253.7312 1262.0377 1.2569 0.0000 35097.3426 -52919.3867 307.5011 -88016.7292 -52735.6103 309.2329 -12586.3310 -293.3824 457851.5102 15.7755 14.1649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2248000 WRITING COORDINATES TO DCD FILE AT STEP 2248000 WRITING COORDINATES TO RESTART FILE AT STEP 2248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2248000 FINISHED WRITING RESTART VELOCITIES SMD 2248100 -24.0404 -2.45655 -17.1881 0 -0 5.91586 PRESSURE: 2248100 -12385.9 139.624 -8.96758 139.624 -11837.6 361.081 -19.5857 354.911 -13209.3 GPRESSURE: 2248100 445.051 413.933 0.109039 256.573 413.463 222.119 122.362 234.977 -1090.91 PRESSAVG: 2248100 400.053 -10.6982 -62.0891 -10.6982 591.125 98.8344 -69.8804 99.5657 -1039.66 GPRESSAVG: 2248100 399.653 -15.7281 -68.7144 3.68765 590.55 98.3602 -52.681 91.9217 -1038.06 ENERGY: 2248100 6416.8669 12356.4303 4976.5015 241.8672 -113092.6356 1073.4228 0.9927 0.0000 35111.8198 -52914.7344 307.6279 -88026.5542 -52722.4215 308.4008 -12477.5918 -77.4666 457926.6516 -16.1623 -15.9528 SMD 2248200 -24.9731 -2.39548 -16.6324 0 0 -32.7657 PRESSURE: 2248200 -11523.3 -18.3726 -136.557 -18.3726 -11234.7 182.106 -150.576 176.597 -12468.4 GPRESSURE: 2248200 578.616 208.506 55.1772 110.398 783.909 174.287 -85.2901 119.934 -607.289 PRESSAVG: 2248200 525.144 70.378 39.1954 70.378 548.955 96.8465 23.6162 91.882 -1056.89 GPRESSAVG: 2248200 518.599 68.9344 50.2531 59.443 541.402 103.462 9.02058 93.1719 -1058.47 ENERGY: 2248200 6358.8529 12337.7704 4993.8530 246.9041 -113596.8073 1530.9280 1.7657 0.0000 35232.6787 -52894.0546 308.6868 -88126.7333 -52711.2680 309.6128 -11742.1077 251.7452 456047.9237 5.7352 0.5112 LDB: ============= START OF LOAD BALANCING ============== 52351.8 LDB: ============== END OF LOAD BALANCING =============== 52351.8 SMD 2248300 -24.9048 -2.62118 -16.5725 0 0 -36.9997 PRESSURE: 2248300 -11862.6 155.285 -22.6909 155.285 -11744.1 330.137 -31.6356 326.785 -13712.2 GPRESSURE: 2248300 342.253 121.189 -53.3543 187.167 96.1706 241.411 -6.26919 158.293 -1712.1 PRESSAVG: 2248300 615.507 32.6994 -13.3956 32.6994 455.423 -7.21078 -13.5453 -19.0226 -1101.89 GPRESSAVG: 2248300 613.545 34.0484 -32.1003 39.1716 468.53 -8.52415 -5.2245 -13.8344 -1095.24 ENERGY: 2248300 6364.6424 12148.2717 5032.6893 263.5195 -113124.9775 931.0381 0.8216 0.0000 35468.6566 -52915.3383 310.7543 -88383.9949 -52724.2927 309.6109 -12439.6510 -424.5582 455792.6336 -10.3208 -4.3869 LDB: ============= START OF LOAD BALANCING ============== 52354.1 LDB: TIME 52354.1 LOAD: AVG 1.54906 MAX 1.58572 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26635 LDB: TIME 52354.1 LOAD: AVG 1.54906 MAX 1.58572 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26635 LDB: ============== END OF LOAD BALANCING =============== 52354.1 SMD 2248400 -24.1957 -2.68569 -16.6821 0 0 -29.4502 PRESSURE: 2248400 -11902.9 -125.987 60.1342 -125.987 -11774.2 70.9338 43.7594 68.5502 -13181.4 GPRESSURE: 2248400 562.575 12.2059 -80.0671 70.2648 617.401 -59.0479 -45.2637 -158.144 -1180.49 PRESSAVG: 2248400 604.487 -23.3499 51.3668 -23.3499 549.463 161.751 36.9216 157.939 -1051.32 GPRESSAVG: 2248400 611.133 -28.8147 57.3346 -14.7683 549.209 162.435 30.0812 147.745 -1048.78 ENERGY: 2248400 6458.5059 12354.1919 4988.4693 250.1329 -113048.0894 1123.8086 1.0842 0.0000 34988.0067 -52883.8900 306.5432 -87871.8967 -52700.1262 309.6206 -12286.2099 -0.1714 457063.3629 34.2107 37.1874 SMD 2248500 -23.6263 -2.22548 -17.0232 0 0 -5.82305 PRESSURE: 2248500 -11509.9 -193.029 24.3259 -193.029 -11555.9 532.279 3.71991 520.033 -13152.9 GPRESSURE: 2248500 992.671 88.4769 42.6715 27.7777 665.727 298.404 -180.377 315.462 -880.196 PRESSAVG: 2248500 633.462 -5.21093 12.5951 -5.21093 493.999 149.762 -5.92264 141.6 -1228.9 GPRESSAVG: 2248500 635.888 -3.44081 14.8703 -18.4488 484.443 144.564 -2.42993 159.377 -1235.56 ENERGY: 2248500 6406.8704 12293.9006 5023.4837 235.3816 -113471.2579 1206.5907 2.0252 0.0000 35371.5286 -52931.4771 309.9033 -88303.0057 -52750.9963 309.7559 -12072.8945 259.4003 455487.3674 -33.8125 -38.4099 SMD 2248600 -23.64 -2.28657 -17.596 0 -0 33.9047 PRESSURE: 2248600 -11845 -299.126 141.424 -299.126 -11882.4 219.62 120.909 211.458 -14277.2 GPRESSURE: 2248600 230.6 -34.5537 8.59071 -147.931 21.2465 242.727 86.3985 231.188 -1738.1 PRESSAVG: 2248600 719.893 -65.2369 -156.713 -65.2369 500.332 237.173 -179.963 227.431 -1236.59 GPRESSAVG: 2248600 711.137 -64.1285 -158.763 -63.8267 494.077 248.327 -182.996 211.892 -1232.7 ENERGY: 2248600 6483.2923 12325.3386 4979.8824 249.6905 -113099.0538 995.1890 2.4078 0.0000 35229.9887 -52833.2646 308.6633 -88063.2533 -52647.4886 309.6025 -12668.2234 -495.4165 456638.1529 -5.4547 -9.1615 SMD 2248700 -24.1296 -2.52229 -17.6002 0 -0 34.1252 PRESSURE: 2248700 -11624.8 189.499 123.622 189.499 -11662.9 -282.103 112.872 -295.512 -13737.8 GPRESSURE: 2248700 666.162 86.86 28.8273 134.629 454.248 -66.3446 -185.93 -225.954 -1145.73 PRESSAVG: 2248700 725.969 7.0692 -71.2559 7.0692 508.479 80.8705 -89.3023 72.5347 -1240.63 GPRESSAVG: 2248700 729.099 2.54829 -69.7357 2.77473 520.618 75.2405 -87.8998 80.0139 -1245.16 ENERGY: 2248700 6379.7537 12266.1450 4972.2174 270.0687 -113373.7316 1176.0937 1.6400 0.0000 35428.0450 -52879.7682 310.3985 -88307.8131 -52688.5598 309.9277 -12341.8504 -8.4392 456394.5636 -2.0602 1.5204 SMD 2248800 -24.5894 -2.9459 -17.6971 0 -0 40.7894 PRESSURE: 2248800 -10767.2 18.6364 35.8962 18.6364 -11980.3 360.762 24.8093 348.537 -13048.8 GPRESSURE: 2248800 793.846 -33.7375 -116.941 26.09 360.301 394.826 83.437 407.077 -868.584 PRESSAVG: 2248800 716.732 -26.2365 51.3028 -26.2365 471.865 92.6077 40.7201 85.585 -1131.71 GPRESSAVG: 2248800 707.965 -24.6677 52.6842 -31.1768 470.332 87.2577 40.3134 76.4934 -1126.65 ENERGY: 2248800 6490.2338 12299.1856 4995.4122 233.9875 -113151.6924 1104.1676 1.2236 0.0000 35210.0737 -52817.4082 308.4888 -88027.4820 -52632.8031 309.9608 -11932.1157 95.1879 456276.9292 18.9638 17.2158 SMD 2248900 -24.9094 -2.85398 -17.5953 0 -0 33.6475 PRESSURE: 2248900 -11028.2 173.363 26.2251 173.363 -12278.4 291.277 10.116 278.161 -13209.9 GPRESSURE: 2248900 749.56 116.646 99.5091 11.2704 52.3711 129.356 73.4028 165.502 -1123.17 PRESSAVG: 2248900 760.041 -37.2493 10.8582 -37.2493 405.196 76.8986 -3.57475 66.61 -1160.89 GPRESSAVG: 2248900 757.858 -41.0026 14.1876 -33.5571 407.014 80.581 1.41314 68.1179 -1169.87 ENERGY: 2248900 6367.1209 12154.6773 5019.7484 241.0914 -113395.5394 1112.4986 2.0149 0.0000 35573.0209 -52925.3670 311.6687 -88498.3879 -52731.0868 309.9625 -12172.1482 -107.0811 456210.9164 1.4478 -1.6657 SMD 2249000 -24.9907 -2.60136 -17.6092 0 -0 34.5424 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2249000 -11185.2 137.308 433.803 137.308 -12327.3 103.803 420.552 95.724 -13316.4 GPRESSURE: 2249000 874.266 -2.9784 259.127 33.7664 74.3031 283.472 467.851 146.286 -1309.39 PRESSAVG: 2249000 810.59 -64.7728 142.522 -64.7728 378.96 130.875 128.1 118.177 -1097.36 GPRESSAVG: 2249000 822.016 -63.7724 143.516 -55.1881 381.907 129.461 120.96 117.137 -1090.4 TIMING: 2249000 CPU: 52326, 0.0232014/step Wall: 52326, 0.0232014/step, 24.1746 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2249000 6315.8387 12305.3163 4969.8278 256.0006 -113463.3196 1326.6891 2.4344 0.0000 35395.6115 -52891.6013 310.1143 -88287.2128 -52701.3256 309.8577 -12276.3160 -120.2744 456959.4452 30.7310 37.8408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2249000 WRITING COORDINATES TO DCD FILE AT STEP 2249000 WRITING COORDINATES TO RESTART FILE AT STEP 2249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2249000 FINISHED WRITING RESTART VELOCITIES SMD 2249100 -24.9239 -2.34878 -17.4234 0 -0 21.5666 PRESSURE: 2249100 -11194 -42.7126 98.6636 -42.7126 -12121 -197.1 72.0458 -196.836 -12811.8 GPRESSURE: 2249100 630.824 -85.1026 163.786 -100.23 324.006 -195.425 118.34 -54.316 -986.308 PRESSAVG: 2249100 679.742 100.727 71.1095 100.727 318.917 108.189 58.0212 101.187 -1190.2 GPRESSAVG: 2249100 678.111 108.259 60.4485 91.5768 314.147 106.438 67.4699 99.0369 -1195.27 ENERGY: 2249100 6363.3864 12206.0574 5049.2852 248.0680 -113236.1345 1170.6851 2.8198 0.0000 35272.3827 -52923.4499 309.0347 -88195.8325 -52735.7593 309.5370 -12042.2522 -10.4928 456545.8481 -63.8484 -67.6713 SMD 2249200 -24.8172 -2.36957 -16.9997 0 0 -7.93985 PRESSURE: 2249200 -11363.8 -143.729 -274.464 -143.729 -11626.1 357.855 -306.625 360.725 -13121.2 GPRESSURE: 2249200 898.191 35.5521 -263.732 -26.9955 856.499 198.044 -144.64 77.521 -1010.09 PRESSAVG: 2249200 757.088 -23.5462 79.6578 -23.5462 342.094 167.047 50.9959 171.134 -1121.06 GPRESSAVG: 2249200 753.64 -27.109 78.6427 -12.3267 334.319 167.938 52.0153 165.07 -1113.71 ENERGY: 2249200 6370.3552 12391.4793 5039.0731 261.2584 -113909.9890 1484.5959 2.4920 0.0000 35428.2612 -52932.4741 310.4004 -88360.7352 -52739.0848 310.0439 -12037.0183 248.2008 455550.1747 -7.2938 -8.5827 SMD 2249300 -24.8817 -2.36309 -16.7206 0 0 -27.4007 PRESSURE: 2249300 -11492.8 -130.196 45.8016 -130.196 -12086.5 93.0526 21.8392 98.6534 -13664.2 GPRESSURE: 2249300 484.709 -11.6724 89.8473 -26.3892 298.139 -109.085 -159.844 218.325 -1400.16 PRESSAVG: 2249300 851.773 27.8398 89.0968 27.8398 333.621 146.148 58.397 150.038 -1079.18 GPRESSAVG: 2249300 853.484 40.6174 98.9896 13.332 342.097 138.295 58.7776 160.463 -1076.93 ENERGY: 2249300 6449.2077 12320.1954 4964.1518 252.1338 -113357.1402 1123.8689 1.8941 0.0000 35253.0526 -52992.6358 308.8653 -88245.6884 -52808.0012 309.6880 -12414.5441 -205.7717 456272.9815 35.4058 39.5490 SMD 2249400 -24.7707 -2.28088 -16.424 0 0 -48.0792 PRESSURE: 2249400 -11224.3 33.4422 232.332 33.4422 -11914.9 451.345 216.673 449.038 -13667.3 GPRESSURE: 2249400 786.843 84.5704 168.157 178.102 219.379 303.283 137.9 375.196 -1409.48 PRESSAVG: 2249400 767.818 -108.29 63.6739 -108.29 420.535 297.137 45.0426 297.911 -1106.14 GPRESSAVG: 2249400 772.421 -111.982 70.6963 -89.6878 420.896 296.828 45.4415 292.673 -1105.1 ENERGY: 2249400 6306.1015 12259.7149 5028.6850 262.6115 -113242.2600 955.0663 1.1280 0.0000 35346.7573 -53082.1955 309.6863 -88428.9527 -52892.2789 309.1190 -12268.8128 -134.4199 455647.4273 27.4042 29.4050 SMD 2249500 -24.3655 -2.14517 -16.5769 0 0 -37.5242 PRESSURE: 2249500 -11214.6 -306.277 -253.58 -306.277 -11560.2 292.593 -272.022 290.738 -13910.1 GPRESSURE: 2249500 934.69 -162.381 -197.033 -160.492 765.484 182.738 -258.146 232.842 -1353.15 PRESSAVG: 2249500 801.454 10.3369 -48.1311 10.3369 398.313 159.817 -66.4303 154.503 -1260.96 GPRESSAVG: 2249500 797.034 -5.33447 -59.4988 2.60008 398.661 173.192 -71.2019 159.719 -1253.08 ENERGY: 2249500 6379.3164 12431.2501 5030.5510 231.6511 -113725.6603 1404.1327 1.1106 0.0000 35208.9119 -53038.7364 308.4786 -88247.6483 -52854.5812 308.9391 -12228.3010 115.6763 455061.0193 -20.3979 -19.1279 SMD 2249600 -24.2661 -2.45652 -16.6643 0 0 -31.523 PRESSURE: 2249600 -11366.7 -405.183 30.2389 -405.183 -12131.4 -160.386 17.4214 -160.282 -13852.6 GPRESSURE: 2249600 976.168 -273.5 147.139 -174.71 305.547 -100.354 5.6502 -111.627 -1577.61 PRESSAVG: 2249600 796.78 -63.282 40.2776 -63.282 450.404 95.7348 27.3161 95.3658 -1162.85 GPRESSAVG: 2249600 790.357 -60.0415 38.7885 -63.0166 456.345 92.4109 30.9895 94.5416 -1168.49 ENERGY: 2249600 6354.5399 12203.4582 5033.2622 242.7782 -113411.7910 1321.6706 3.0940 0.0000 35246.8697 -53006.1183 308.8112 -88252.9880 -52822.3095 309.8869 -12450.2143 -98.6313 455657.6934 28.1106 26.0716 SMD 2249700 -24.3162 -2.80692 -16.8864 0 0 -16.158 PRESSURE: 2249700 -11513.9 -388.436 7.39644 -388.436 -11451.7 60.2165 -5.64919 61.8009 -12967.7 GPRESSURE: 2249700 773.81 -272.026 54.7501 -214.853 815.453 79.5088 -2.4661 52.9966 -999.773 PRESSAVG: 2249700 719.274 -112.906 -11.5813 -112.906 360.162 81.0806 -23.0026 81.6226 -1106.11 GPRESSAVG: 2249700 733.278 -103.566 -2.04261 -112.178 354.913 87.1999 -38.3759 83.5228 -1113.09 ENERGY: 2249700 6308.8364 12351.2961 5027.8459 287.8610 -113221.0076 1131.2623 2.1829 0.0000 35193.3038 -52918.4192 308.3418 -88111.7230 -52729.3523 308.8686 -11977.7764 196.4968 455813.6330 -8.8924 -8.3004 SMD 2249800 -24.4424 -3.53957 -17.2577 0 -0 9.56477 PRESSURE: 2249800 -11150.8 -239.389 82.0651 -239.389 -11505.9 279.604 54.3663 282.283 -13077.1 GPRESSURE: 2249800 1017.37 -215.203 25.5537 -204.696 1056.45 87.0377 47.6777 255.733 -933.251 PRESSAVG: 2249800 682.014 -132.729 -128.65 -132.729 604.911 113.065 -151.773 116.403 -1191.06 GPRESSAVG: 2249800 668.629 -134.34 -138.573 -141.23 601.244 111.779 -137.641 125.173 -1190.45 ENERGY: 2249800 6461.5713 12345.4565 5047.9675 255.0488 -113483.5791 1341.2732 2.3325 0.0000 35196.2350 -52833.6944 308.3675 -88029.9293 -52657.5171 309.5615 -11911.2663 380.1896 455505.6495 31.9557 26.4733 SMD 2249900 -25.1647 -3.88987 -17.1926 0 -0 4.97788 PRESSURE: 2249900 -11374.3 -4.00874 -156.699 -4.00874 -11737.9 145.433 -182.28 144.805 -13217.9 GPRESSURE: 2249900 715.856 20.0545 -137.71 14.5743 409.997 136.369 54.9635 142.907 -1190.47 PRESSAVG: 2249900 651.987 -110.697 -25.2615 -110.697 514.684 92.3521 -52.3819 93.7578 -1121.41 GPRESSAVG: 2249900 661.438 -120.355 -15.0532 -100.883 519.819 83.4488 -50.0817 88.7985 -1126.28 ENERGY: 2249900 6398.6383 12246.4088 5030.3185 243.8558 -113306.7742 1194.9271 2.1887 0.0000 35341.5927 -52848.8444 309.6411 -88190.4370 -52664.8040 309.6517 -12110.0076 -21.5405 456732.7250 15.0879 18.3264 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2250000 -25.4818 -3.53875 -17.0197 0 0 -7.10432 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2250000 -11652.4 -156.17 -128.43 -156.17 -11341.1 -67.4239 -142.169 -77.6817 -12938.4 GPRESSURE: 2250000 943.918 -147.714 128.921 -141.081 941.091 54.7398 -209.367 93.6129 -683.756 PRESSAVG: 2250000 746.372 -76.0029 33.0543 -76.0029 434.488 18.8774 10.4603 14.6298 -1131.53 GPRESSAVG: 2250000 744.066 -69.5002 31.8982 -72.356 430.741 26.3409 14.6583 7.80131 -1121.16 TIMING: 2250000 CPU: 52349.1, 0.0231102/step Wall: 52349.1, 0.0231102/step, 24.0731 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2250000 6422.9684 12313.5501 4999.3167 239.3669 -113457.1653 1345.5732 2.9751 0.0000 35260.7102 -52872.7048 308.9324 -88133.4149 -52690.0665 309.5499 -11977.2766 400.4176 455936.0592 16.4426 17.8809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250000 WRITING COORDINATES TO DCD FILE AT STEP 2250000 WRITING COORDINATES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART VELOCITIES SMD 2250100 -25.437 -3.84019 -16.8655 0 0 -17.8904 PRESSURE: 2250100 -12304.5 -294.391 -348.143 -294.391 -12119.7 118.494 -377.338 120.813 -13755.3 GPRESSURE: 2250100 290.418 -97.5125 -179.868 -90.2086 222.283 231.332 -177.583 202.161 -1584.05 PRESSAVG: 2250100 647.591 -135.08 33.3164 -135.08 459.824 14.3103 2.95486 14.03 -1179.14 GPRESSAVG: 2250100 653.844 -136.161 26.7707 -140.448 464.453 15.5665 -10.9253 22.8382 -1189.39 ENERGY: 2250100 6457.5168 12256.0178 5012.9843 251.0070 -112915.1836 993.0407 3.1966 0.0000 35133.5563 -52807.8641 307.8184 -87941.4204 -52621.1720 309.8967 -12726.5067 -357.1146 455926.6767 -23.9093 -23.6988 SMD 2250200 -25.3394 -3.58242 -17.094 0 0 -2.08232 PRESSURE: 2250200 -11478.7 -157.432 11.587 -157.432 -12060 57.5373 -6.14447 63.6164 -13009.8 GPRESSURE: 2250200 662.308 -1.31011 4.61859 -2.01318 138.961 86.7233 47.6955 93.4688 -1188.18 PRESSAVG: 2250200 608.992 43.006 60.79 43.006 420.473 91.6583 40.5837 96.857 -1098.35 GPRESSAVG: 2250200 602.403 49.6337 57.0909 33.5992 425.113 91.191 42.9931 87.9136 -1101.68 ENERGY: 2250200 6341.0452 12144.9763 5030.6949 235.6730 -112868.1065 970.3556 2.2761 0.0000 35405.8445 -52737.2408 310.2040 -88143.0853 -52544.3207 310.0616 -12182.8299 -128.9708 456876.4742 -22.9621 -24.7220 SMD 2250300 -25.1455 -2.69903 -17.3113 0 -0 12.9469 PRESSURE: 2250300 -12054 260.026 -138.585 260.026 -11792.2 -389.229 -156.713 -389.831 -13394.3 GPRESSURE: 2250300 165.425 142.846 17.2762 75.1654 373.271 -78.1382 -83.0118 2.33178 -1221.51 PRESSAVG: 2250300 666.272 -9.70866 14.7426 -9.70866 555.871 59.0615 -0.602066 61.9379 -1164.34 GPRESSAVG: 2250300 659.104 -21.8676 27.9517 1.57229 550.074 46.0571 3.86706 73.1125 -1159.84 ENERGY: 2250300 6440.9264 12288.8113 5041.0924 251.4259 -113035.5136 1007.6208 1.3619 0.0000 35188.8889 -52815.3860 308.3032 -88004.2749 -52623.9892 308.8090 -12413.4624 -227.6052 457188.2915 19.2678 16.4450 SMD 2250400 -24.3922 -2.34782 -17.1668 0 -0 2.83301 PRESSURE: 2250400 -11535.2 -156.712 -110.785 -156.712 -11436.7 -225.954 -132.346 -225.75 -13686.3 GPRESSURE: 2250400 703.257 -182.483 24.0794 -348.323 754.392 -21.4407 3.10264 10.9678 -1252.01 PRESSAVG: 2250400 600.141 -32.7947 -37.3375 -32.7947 513.388 -23.9107 -61.2626 -21.8735 -1122.28 GPRESSAVG: 2250400 601.653 -23.5806 -39.6324 -44.0357 511.624 -8.20175 -63.8281 -28.125 -1122.39 ENERGY: 2250400 6453.9721 12361.4034 4990.9618 252.5623 -113458.1130 1222.3560 2.0314 0.0000 35299.6256 -52875.2003 309.2734 -88174.8259 -52694.5233 310.6658 -12219.4122 68.5452 455713.2660 -2.9162 -3.0364 SMD 2250500 -23.6179 -1.75283 -16.6834 0 0 -30.8214 PRESSURE: 2250500 -10457.3 -268.029 -262.974 -268.029 -10815.5 2.89565 -284.323 1.31453 -13137.5 GPRESSURE: 2250500 1491.87 -318.946 -121.249 -197.501 1026.96 104.144 -92.1441 183.234 -1191.55 PRESSAVG: 2250500 664.592 -88.8136 63.9831 -88.8136 496.884 53.3423 45.1591 52.3831 -1117.88 GPRESSAVG: 2250500 662.242 -86.3182 64.7166 -85.0302 498.117 57.6368 54.2699 57.8646 -1115.86 ENERGY: 2250500 6384.4706 12259.6552 5004.2271 245.9961 -113480.5746 1273.4173 1.4222 0.0000 35447.6593 -52863.7267 310.5703 -88311.3861 -52674.2141 310.3973 -11470.0847 442.4241 455255.0130 14.5312 14.8332 SMD 2250600 -23.8758 -1.79335 -16.5217 0 0 -42.1229 PRESSURE: 2250600 -11822.1 95.3133 159.26 95.3133 -11735.2 685.965 142.872 685.325 -14070.7 GPRESSURE: 2250600 152.717 -62.2966 -19.6027 -63.4442 192.513 585.979 142.103 560.68 -1912.25 PRESSAVG: 2250600 694.481 -44.1872 -11.2029 -44.1872 582.57 110.912 -29.9095 110.93 -1323.05 GPRESSAVG: 2250600 708.532 -53.3042 -14.8671 -36.7241 571.629 90.6773 -43.2457 103.618 -1323.09 ENERGY: 2250600 6449.0229 12378.8348 4973.4965 240.8592 -113088.1198 761.6348 2.4148 0.0000 35346.4856 -52935.3711 309.6839 -88281.8568 -52752.9060 309.9862 -12542.6631 -522.3410 455670.7282 -15.3341 -14.3082 SMD 2250700 -24.7344 -1.79046 -16.6799 0 0 -31.2036 PRESSURE: 2250700 -11846.7 382.308 -131.554 382.308 -11416.2 -294.291 -136.086 -304.87 -12920.1 GPRESSURE: 2250700 630.87 73.0873 -58.7325 385.862 785.842 -267.328 -126.186 -273.981 -882.105 PRESSAVG: 2250700 680.213 76.3131 -1.31908 76.3131 556.88 102.144 -16.9701 95.8779 -1231.4 GPRESSAVG: 2250700 675.566 84.9339 1.72202 75.05 567.428 104.994 -28.546 97.0281 -1223.03 ENERGY: 2250700 6376.8384 12250.2778 5024.4968 249.7433 -113410.0381 1291.6176 2.2010 0.0000 35212.0514 -53002.8118 308.5061 -88214.8631 -52808.5672 309.3893 -12060.9950 178.2027 453769.6965 1.8988 6.6563 SMD 2250800 -24.7014 -2.32013 -17.2433 0 -0 7.87111 PRESSURE: 2250800 -11937.8 397.228 -43.1952 397.228 -11723.8 -163.138 -57.9221 -170.245 -12863.9 GPRESSURE: 2250800 489.719 482.667 -133.563 166.198 360.831 -193.515 -95.399 -173.542 -903.997 PRESSAVG: 2250800 701.708 114.253 -29.6657 114.253 590.401 -10.9924 -43.981 -13.9564 -1259.41 GPRESSAVG: 2250800 699.877 110.234 -31.717 114.61 590.236 -6.75535 -29.1107 -13.2919 -1263.55 ENERGY: 2250800 6382.5469 12180.6384 5030.1398 237.9556 -113238.9439 1163.2269 2.2448 0.0000 35096.0114 -53146.1801 307.4894 -88242.1915 -52958.9175 308.7465 -12175.1725 -17.8156 454760.4331 10.9009 8.8535 SMD 2250900 -24.9935 -2.53831 -17.5712 0 -0 30.5837 PRESSURE: 2250900 -12395 209.759 87.5106 209.759 -11317.6 -59.6327 71.2293 -71.4236 -13561.9 GPRESSURE: 2250900 162.648 209.314 109.612 193.465 648.853 -222.771 -87.7006 -67.75 -1178.7 PRESSAVG: 2250900 558.85 74.8249 -60.6676 74.8249 604.364 106.364 -77.2279 96.5798 -1159.23 GPRESSAVG: 2250900 552.429 70.3776 -58.7645 73.8822 605.223 115.241 -68.6204 89.0845 -1156.76 ENERGY: 2250900 6447.4704 12239.5848 5095.5397 247.0211 -113298.8398 1247.3534 1.7784 0.0000 34926.3474 -53093.7447 306.0029 -88020.0921 -52912.5654 309.0765 -12424.8133 -122.3989 455152.1563 1.3268 0.2973 SMD 2251000 -25.235 -2.76641 -17.5489 0 -0 28.9648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2251000 -11528.3 143.074 -177.789 143.074 -11426.1 -193.062 -177.151 -199.185 -13173.8 GPRESSURE: 2251000 947.769 72.6294 61.1325 42.154 509.047 -200.925 -67.1984 -79.1348 -995.359 PRESSAVG: 2251000 515.343 23.6485 -29.2308 23.6485 794.248 46.6279 -28.7463 36.5774 -1268.96 GPRESSAVG: 2251000 521.346 31.8354 -29.9333 23.1168 795.469 38.9087 -29.1331 40.8188 -1266.79 TIMING: 2251000 CPU: 52372.2, 0.0231596/step Wall: 52372.2, 0.0231596/step, 24.1181 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2251000 6399.6513 12177.1172 5022.8940 250.0755 -113309.1797 1105.3220 0.5466 0.0000 35263.6179 -53089.9552 308.9579 -88353.5732 -52904.2917 309.2234 -12042.7121 153.8192 455011.8054 13.5422 16.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2251000 WRITING COORDINATES TO DCD FILE AT STEP 2251000 WRITING COORDINATES TO RESTART FILE AT STEP 2251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2251000 FINISHED WRITING RESTART VELOCITIES SMD 2251100 -24.6631 -2.8556 -17.4272 0 -0 20.4428 PRESSURE: 2251100 -12039 179.843 -280.109 179.843 -11845.1 -133.711 -289.844 -143.526 -13924 GPRESSURE: 2251100 355.06 143.366 80.1189 243.951 314.276 -17.6189 -164.902 -38.5815 -1612.18 PRESSAVG: 2251100 595.891 -10.4078 -63.8007 -10.4078 576.815 -17.2082 -69.1788 -20.9266 -1127.62 GPRESSAVG: 2251100 597.051 -22.155 -66.7535 -16.2649 577.038 -24.824 -76.2349 -8.26972 -1134.72 ENERGY: 2251100 6447.8349 12347.9781 5018.8415 241.4463 -113286.9391 1023.4937 1.8641 0.0000 35167.0340 -53038.4465 308.1117 -88205.4804 -52856.1337 308.8781 -12602.6586 -314.2816 455564.3152 15.0289 13.1235 SMD 2251200 -24.5657 -2.68142 -17.1875 0 -0 3.71691 PRESSURE: 2251200 -12062.7 -466.442 -406.361 -466.442 -12450.8 301.219 -416.608 286.853 -13458.9 GPRESSURE: 2251200 415.653 -270.192 7.39202 -381.532 202.096 212.029 -234.999 264.994 -1233.08 PRESSAVG: 2251200 598.221 -27.2642 -73.3199 -27.2642 504.772 -4.76285 -82.987 -18.8443 -1179.94 GPRESSAVG: 2251200 597.32 -20.7981 -67.3967 -25.1975 507.798 2.23676 -80.526 -28.1743 -1181.02 ENERGY: 2251200 6357.5051 12211.6078 4964.3907 241.8976 -113030.9028 970.7772 2.2580 0.0000 35205.4547 -53077.0118 308.4483 -88282.4665 -52886.8325 309.4261 -12657.4737 -205.1094 455869.2741 -25.6493 -25.2992 SMD 2251300 -24.8772 -2.50115 -16.9642 0 0 -11.8679 PRESSURE: 2251300 -11503.4 -122.065 89.2131 -122.065 -11623 66.1425 73.5921 52.3784 -13016.2 GPRESSURE: 2251300 836.844 -49.5538 82.6799 -294.915 1097.25 -31.4583 -31.1599 -29.7115 -1004.4 PRESSAVG: 2251300 564.978 -82.4194 -9.52154 -82.4194 538.192 -3.28816 -25.0498 -18.019 -1114.48 GPRESSAVG: 2251300 563.054 -78.8175 -19.8587 -72.5033 539.254 -8.60776 -35.5246 -23.9619 -1110.91 ENERGY: 2251300 6495.7339 12237.4266 4960.7687 248.8687 -113191.4975 1130.4671 2.6035 0.0000 35048.1728 -53067.4562 307.0703 -88115.6290 -52885.4022 308.6899 -12047.5550 309.8975 455209.8605 -3.7709 -2.8673 SMD 2251400 -25.0848 -2.76447 -17.3876 0 -0 17.4792 PRESSURE: 2251400 -12660.1 -118.142 -338.191 -118.142 -12529.6 117.369 -343.971 103.886 -13885.2 GPRESSURE: 2251400 32.295 -250.223 -275.069 -305.454 423.525 144.22 -153.84 100.495 -1569 PRESSAVG: 2251400 576.153 -41.3031 -89.8698 -41.3031 597.699 -42.3548 -95.3012 -57.1517 -1149.48 GPRESSAVG: 2251400 580.136 -57.9532 -77.7512 -51.4313 605.425 -28.7192 -100.857 -55.0969 -1153.96 ENERGY: 2251400 6441.3189 12051.3315 4982.4373 231.6991 -113244.9295 1035.7932 2.6274 0.0000 35485.4835 -53014.2386 310.9017 -88499.7221 -52829.3846 309.2551 -13024.9640 -371.0599 455260.1625 8.1229 10.5331 SMD 2251500 -25.2195 -3.30989 -17.3626 0 -0 15.6747 PRESSURE: 2251500 -12014.5 10.9098 -325.514 10.9098 -11703.5 -470.148 -338.436 -484.034 -13112 GPRESSURE: 2251500 546.553 8.54439 -257.812 128.382 444.593 -206.55 -237.553 47.3661 -1084.84 PRESSAVG: 2251500 467.605 17.1793 -76.053 17.1793 589.832 -67.5741 -83.3928 -80.5988 -1070.84 GPRESSAVG: 2251500 468.963 24.7583 -87.1446 19.4135 576.296 -67.3423 -69.4025 -81.1514 -1070.53 ENERGY: 2251500 6313.1297 12423.3372 4958.4967 213.2187 -113207.0037 1227.5880 2.3269 0.0000 35128.6790 -52940.2274 307.7756 -88068.9064 -52757.2946 309.6923 -12276.6904 -31.2313 455564.5448 -4.4672 -8.4253 SMD 2251600 -25.2551 -3.85923 -17.2166 0 -0 5.45919 PRESSURE: 2251600 -11488.6 -170.534 -270.819 -170.534 -11612.3 -20.3703 -278.185 -35.06 -13695.9 GPRESSURE: 2251600 621.3 -203.426 -207.585 -267.701 493.2 141.549 -123.969 178.646 -1547.13 PRESSAVG: 2251600 576.606 -104.577 -88.3885 -104.577 608.089 -125.459 -97.5713 -142.641 -1128.91 GPRESSAVG: 2251600 569.047 -91.817 -84.8525 -97.5038 605.493 -126.869 -101.482 -144.208 -1129.28 ENERGY: 2251600 6358.2660 12289.6058 4996.9782 239.3744 -113142.5966 1016.6014 1.2846 0.0000 35464.4520 -52776.0343 310.7175 -88240.4863 -52590.3082 309.3932 -12265.6049 -144.2102 455781.0414 18.5961 15.0861 SMD 2251700 -25.2079 -3.98411 -17.4879 0 -0 24.2412 PRESSURE: 2251700 -11848.1 67.7345 -18.7125 67.7345 -11440.3 183.131 -30.3444 170.369 -12796.9 GPRESSURE: 2251700 594.581 -103.24 144.763 -90.1469 668.814 32.9545 182.643 -1.17475 -659.595 PRESSAVG: 2251700 538.552 -102.484 -111.694 -102.484 473.283 -69.2172 -121.785 -83.7799 -1127.42 GPRESSAVG: 2251700 542.299 -106.784 -113.029 -109.057 483.46 -81.5795 -118.723 -87.1804 -1128.31 ENERGY: 2251700 6417.0991 12247.3280 5006.4118 234.8078 -113321.0710 1377.0928 0.8303 0.0000 35173.0166 -52864.4846 308.1641 -88037.5012 -52678.6153 309.5405 -12028.4372 201.2666 455295.6792 -38.5272 -34.1844 SMD 2251800 -24.841 -3.97468 -17.9178 0 -0 54.0426 PRESSURE: 2251800 -11405.8 44.366 -292.253 44.366 -11222.7 23.0825 -304.298 10.2097 -13018.1 GPRESSURE: 2251800 1034.76 -13.4191 -96.8121 18.6896 772.695 -234.209 114.159 -126.166 -943.671 PRESSAVG: 2251800 635.111 -31.8379 -10.8851 -31.8379 575.461 37.805 -22.5055 25.3079 -1151.81 GPRESSAVG: 2251800 638.405 -30.686 -12.0503 -30.0805 565.33 34.4802 -8.36327 31.6917 -1148.75 ENERGY: 2251800 6348.6352 12206.7551 4977.3775 228.2485 -113002.1419 1146.0166 0.8714 0.0000 35293.4702 -52800.7674 309.2194 -88094.2376 -52617.5051 309.2849 -11882.2122 287.9290 455222.7576 19.5884 18.3298 SMD 2251900 -25.0419 -3.48666 -17.6646 0 -0 36.3768 PRESSURE: 2251900 -11432.2 1.7991 329.088 1.7991 -11449.6 78.1387 323.322 73.4996 -13768.6 GPRESSURE: 2251900 774.382 -22.2492 360.463 -121.094 602.963 3.01231 537.714 -56.1604 -1409.44 PRESSAVG: 2251900 667.713 -84.7316 18.3049 -84.7316 530.367 11.8142 9.17308 2.26957 -1224.28 GPRESSAVG: 2251900 667.621 -81.9933 18.8061 -86.8774 538.531 18.7887 -10.6664 -1.36199 -1230.7 ENERGY: 2251900 6370.5358 12175.1810 4985.6021 237.2937 -113119.1485 1160.2982 0.8917 0.0000 35446.7636 -52742.5824 310.5625 -88189.3460 -52553.8630 310.0490 -12216.8302 -10.6979 456065.1800 -8.7337 -8.1835 SMD 2252000 -25.042 -2.65971 -17.2407 0 -0 6.85421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2252000 -11829.9 -302.555 16.9948 -302.555 -11164.3 39.2967 9.41315 29.6291 -13361.5 GPRESSURE: 2252000 548.938 -125.254 -141.537 -208.966 773.734 -6.6201 -72.1505 158.922 -1309.79 PRESSAVG: 2252000 587.713 -74.0326 -47.8978 -74.0326 556.259 56.8346 -53.1716 49.6728 -1163.79 GPRESSAVG: 2252000 586.765 -74.7608 -47.1793 -72.1835 561.93 56.2636 -48.7022 52.5369 -1160.58 TIMING: 2252000 CPU: 52395.5, 0.0232565/step Wall: 52395.5, 0.0232565/step, 24.2126 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2252000 6424.3722 12351.4829 5004.3912 242.1267 -113109.0551 1218.9413 0.7843 0.0000 35107.5379 -52759.4187 307.5904 -87866.9566 -52577.0008 310.2264 -12118.5675 4.2929 456992.8795 -6.6051 -3.9608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2252000 WRITING COORDINATES TO DCD FILE AT STEP 2252000 WRITING COORDINATES TO RESTART FILE AT STEP 2252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2252000 FINISHED WRITING RESTART VELOCITIES SMD 2252100 -24.8906 -1.9216 -17.2369 0 -0 6.5208 PRESSURE: 2252100 -11875.3 -137.21 -71.5964 -137.21 -11690.6 -336.232 -66.1738 -357.86 -13871.4 GPRESSURE: 2252100 479.584 -7.59523 -56.1646 -76.1609 517.981 -105.345 -224.973 99.0353 -1882.44 PRESSAVG: 2252100 615.847 -71.4534 -23.2298 -71.4534 645.658 -33.235 -32.32 -48.0562 -1170.14 GPRESSAVG: 2252100 620.613 -72.6783 -24.6237 -74.8627 636.068 -29.3351 -35.8213 -47.0146 -1168.66 ENERGY: 2252100 6458.9983 12261.0998 5003.9855 266.2399 -112998.3755 1026.0479 0.8134 0.0000 35181.3889 -52799.8018 308.2374 -87981.1907 -52615.1189 309.6097 -12479.1077 -294.9572 456078.8750 30.4553 29.3387 SMD 2252200 -24.1811 -1.71399 -17.003 0 0 -9.79799 PRESSURE: 2252200 -11439.5 -376.64 -130.015 -376.64 -11318.1 -251.507 -130.451 -275.457 -12957.2 GPRESSURE: 2252200 941.106 -87.8539 -123.789 -154.941 1017.67 -60.9141 106.705 -152.317 -820.462 PRESSAVG: 2252200 654.265 -11.568 -51.064 -11.568 555.495 -52.6763 -51.6553 -73.1577 -1205.86 GPRESSAVG: 2252200 642.917 -19.3423 -50.1005 -8.80463 555.373 -55.041 -41.8406 -66.1517 -1207.78 ENERGY: 2252200 6413.3770 12207.3637 5006.7581 229.2223 -113269.0402 1377.5108 1.2641 0.0000 35266.7385 -52766.8057 308.9852 -88033.5442 -52579.0619 309.8609 -11904.9416 379.4395 455023.4923 1.3010 -3.1648 LDB: ============= START OF LOAD BALANCING ============== 52444.5 LDB: ============== END OF LOAD BALANCING =============== 52444.5 SMD 2252300 -24.347 -2.62488 -17.0762 0 0 -4.78267 PRESSURE: 2252300 -11273.1 28.0363 292.021 28.0363 -11143.6 -16.5425 297.18 -42.971 -13532.9 GPRESSURE: 2252300 716.946 208.083 182.751 73.1025 980.507 119.047 37.2009 213.271 -1257.91 PRESSAVG: 2252300 703.836 22.9573 20.9765 22.9573 702.597 -46.3508 23.9921 -72.2291 -1300.65 GPRESSAVG: 2252300 706.026 25.6133 30.7602 23.7647 709.334 -53.1884 21.1052 -72.0774 -1291.56 ENERGY: 2252300 6372.5374 12202.4051 5036.3969 260.6353 -113148.9746 1295.7550 1.5806 0.0000 35235.9395 -52743.7247 308.7154 -87979.6642 -52560.4155 310.1160 -11983.2184 146.5141 456655.8224 35.2597 41.2665 LDB: ============= START OF LOAD BALANCING ============== 52446.8 LDB: TIME 52446.8 LOAD: AVG 1.5453 MAX 1.6001 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2617 LDB: TIME 52446.8 LOAD: AVG 1.5453 MAX 1.6001 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2617 LDB: ============== END OF LOAD BALANCING =============== 52446.8 SMD 2252400 -24.519 -3.28102 -16.9206 0 0 -15.6599 PRESSURE: 2252400 -11376.7 30.7156 -260.707 30.7156 -11418.7 151.941 -256.313 125.861 -13620.7 GPRESSURE: 2252400 777.946 24.6159 -233.532 78.4599 662.054 -10.9721 -168.82 78.6033 -1464.21 PRESSAVG: 2252400 586.604 34.5688 -30.2572 34.5688 625.032 126.728 -25.4118 99.874 -1261.72 GPRESSAVG: 2252400 587.598 39.275 -43.9354 29.2955 621.236 129.398 -26.4078 90.1456 -1268.14 ENERGY: 2252400 6349.9245 12307.9005 4998.6216 264.5542 -113364.5072 1404.3136 2.0772 0.0000 35171.0612 -52866.0544 308.1470 -88037.1156 -52683.7432 310.0954 -12138.6980 -8.0704 456772.9220 -16.6942 -19.7677 SMD 2252500 -24.9425 -3.63937 -17.1655 0 -0 1.28511 PRESSURE: 2252500 -11802.4 30.7551 228.791 30.7551 -11846 -87.5094 229.969 -107.684 -13929.6 GPRESSURE: 2252500 498.132 66.4146 370.581 -208.423 671.547 -33.5419 197.386 -30.3682 -1193.64 PRESSAVG: 2252500 617.826 -0.490639 -24.0846 -0.490639 704.581 84.7094 -23.2225 61.2136 -1283.5 GPRESSAVG: 2252500 627.342 -6.0735 -17.3186 8.77276 700.981 93.7496 -17.2161 65.2068 -1280.99 ENERGY: 2252500 6438.2187 12096.8291 5018.3485 249.6827 -113155.7957 1188.6599 1.7290 0.0000 35360.9221 -52801.4056 309.8104 -88162.3277 -52614.7789 309.2639 -12526.0322 -7.9880 456231.8171 12.9692 15.7772 SMD 2252600 -25.3166 -3.43819 -17.4503 0 -0 21.0069 PRESSURE: 2252600 -11826.5 37.3386 -439.549 37.3386 -11950.5 202.773 -440.271 188.502 -13894.4 GPRESSURE: 2252600 296.489 154.856 -296.946 261.057 502.411 115.849 -282.78 91.2364 -1513.95 PRESSAVG: 2252600 736.118 92.9155 26.7687 92.9155 579.905 33.5127 29.569 16.7549 -1242.46 GPRESSAVG: 2252600 732 92.7735 25.2778 88.4365 580.677 27.6662 31.7474 24.4362 -1236.13 ENERGY: 2252600 6429.9580 12267.5579 5039.8772 242.6861 -113420.8191 1270.1428 0.7163 0.0000 35405.2517 -52764.6289 310.1988 -88169.8806 -52581.2767 310.3670 -12557.1343 -238.3506 454783.1296 24.5216 25.5160 SMD 2252700 -25.5405 -3.47862 -17.4396 0 -0 20.188 PRESSURE: 2252700 -11225.4 123.463 -186.851 123.463 -11979.6 87.3742 -179.616 70.673 -13104.9 GPRESSURE: 2252700 801.883 146.979 -118.315 244.318 405.806 -55.5775 -23.7032 45.9604 -1018.88 PRESSAVG: 2252700 669.761 125.509 -54.4603 125.509 611.014 112.227 -45.586 93.9812 -1256.84 GPRESSAVG: 2252700 669.525 128.271 -54.8976 125.501 612.2 108.77 -65.3683 82.8672 -1270.93 ENERGY: 2252700 6407.5078 12227.6662 5010.2358 283.2327 -113307.7580 1263.5158 1.5104 0.0000 35316.5249 -52797.5645 309.4214 -88114.0894 -52612.5897 310.1378 -12103.2807 62.9348 455252.6727 7.9792 3.5997 SMD 2252800 -24.7125 -3.31753 -17.5052 0 -0 24.6776 PRESSURE: 2252800 -11455.5 -135.097 -255.549 -135.097 -12331.8 -281.813 -264.805 -298.83 -13781.1 GPRESSURE: 2252800 710.995 144.645 13.3298 34.5346 192.949 -95.4612 -154.925 -105.912 -1442.17 PRESSAVG: 2252800 679.744 -56.9546 23.7227 -56.9546 512.938 33.8578 19.9752 19.0032 -1183.18 GPRESSAVG: 2252800 676.806 -61.2506 40.7085 -70.5526 510.832 38.277 20.725 21.1872 -1183.88 ENERGY: 2252800 6446.5173 12087.1403 5049.4818 261.0148 -113109.5917 1130.3568 1.1911 0.0000 35297.1083 -52836.7814 309.2513 -88133.8897 -52652.9728 310.1354 -12522.8058 -179.4073 455586.0837 3.1679 1.2520 SMD 2252900 -24.6933 -3.07718 -17.1791 0 -0 1.95351 PRESSURE: 2252900 -11502.9 269.853 205.523 269.853 -11547.6 42.4334 193.455 23.8278 -13178.5 GPRESSURE: 2252900 640.818 279.166 247.989 352.476 492.838 158.734 172.734 154.011 -1043.66 PRESSAVG: 2252900 678.096 75.4421 45.2638 75.4421 549.614 56.8033 36.5303 37.2764 -1324.32 GPRESSAVG: 2252900 674.154 72.8992 29.2596 81.9969 549.614 56.2014 47.1158 40.8058 -1319.17 ENERGY: 2252900 6456.1212 12090.3170 5018.0167 250.7601 -112972.1705 1022.0461 2.0687 0.0000 35386.6287 -52746.2119 310.0356 -88132.8407 -52553.6740 309.4819 -12076.3245 29.9989 455433.1015 -32.2024 -31.8021 SMD 2253000 -24.5989 -2.72152 -17.017 0 0 -9.38043 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2253000 -11045.7 -297.531 165.872 -297.531 -11639.8 566.532 138.688 554.79 -13401.2 GPRESSURE: 2253000 564.12 -269.323 244.996 -263.16 336.968 400.359 82.606 367.878 -1222.77 PRESSAVG: 2253000 665.973 0.515238 36.1012 0.515238 561.077 140.694 15.8464 125.528 -1090.76 GPRESSAVG: 2253000 656.303 2.54839 30.7689 -0.246725 568.503 148.177 13.4684 115.603 -1093.35 TIMING: 2253000 CPU: 52418.6, 0.0231192/step Wall: 52418.6, 0.0231192/step, 24.0632 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2253000 6440.8997 12223.7216 5037.0140 264.8716 -112991.7092 1052.8721 2.6474 0.0000 35213.9836 -52755.6992 308.5230 -87969.6828 -52565.0739 309.9267 -12028.8952 -107.2267 456585.7813 45.4299 43.8179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2253000 WRITING COORDINATES TO DCD FILE AT STEP 2253000 WRITING COORDINATES TO RESTART FILE AT STEP 2253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2253000 FINISHED WRITING RESTART VELOCITIES SMD 2253100 -24.5194 -2.79344 -16.7731 0 0 -26.3941 PRESSURE: 2253100 -11492.6 -206.856 -89.0546 -206.856 -12269.3 448.454 -118.052 437.987 -12773.3 GPRESSURE: 2253100 472.014 -156.106 -18.6575 -281.231 167.847 316.138 -60.83 398.171 -794.846 PRESSAVG: 2253100 604.69 -87.1613 72.4041 -87.1613 537.292 204.612 41.221 194.332 -1124.38 GPRESSAVG: 2253100 619.171 -88.1624 76.6778 -84.6596 540.528 197.506 46.7377 194.491 -1119.28 ENERGY: 2253100 6457.1497 12259.7868 4991.0033 257.4966 -113242.5997 1163.0956 2.7224 0.0000 35400.9704 -52710.3748 310.1613 -88111.3452 -52531.4399 309.4334 -12178.4041 -51.6616 455287.1681 5.8669 13.4736 SMD 2253200 -24.7951 -2.96418 -16.5184 0 0 -44.1587 PRESSURE: 2253200 -11369.1 -20.9199 323.914 -20.9199 -11561.2 265.472 305.448 258.638 -12648.1 GPRESSURE: 2253200 824.832 190.687 217.716 -14.676 765.838 217.962 -26.9022 121.816 -765.273 PRESSAVG: 2253200 581.169 -11.2817 21.9487 -11.2817 513.468 209.551 0.321465 202.519 -1022.24 GPRESSAVG: 2253200 579.873 -2.43745 18.2567 -8.8063 506.818 206.003 -4.35961 207.106 -1024.73 ENERGY: 2253200 6386.0902 12177.6022 4949.3003 262.5395 -113182.3546 1138.1812 1.5377 0.0000 35498.1800 -52768.9234 311.0130 -88267.1035 -52586.0436 310.6724 -11859.4745 275.1325 455915.1480 24.1331 20.6551 SMD 2253300 -25.2189 -2.92981 -16.7906 0 0 -25.3158 PRESSURE: 2253300 -11547.1 -63.8175 -122.988 -63.8175 -11559.2 426.609 -139.552 417.936 -12721 GPRESSURE: 2253300 776.361 -125.167 -235.409 70.6767 797.845 107.813 -104.222 276.131 -740.894 PRESSAVG: 2253300 572.012 17.9368 -81.891 17.9368 523.309 167.502 -97.9182 159.942 -1177.4 GPRESSAVG: 2253300 568.589 27.5864 -71.545 15.0262 516.553 171.5 -104.498 161.852 -1172.77 ENERGY: 2253300 6452.9307 12114.5946 5080.7261 239.8744 -113386.2428 1423.0270 1.4558 0.0000 35205.2365 -52868.3979 308.4464 -88073.6343 -52685.7162 309.5918 -11942.4531 277.7708 455961.1565 -27.3609 -29.2075 SMD 2253400 -25.239 -2.96799 -16.9683 0 0 -13.0414 PRESSURE: 2253400 -11968.2 -282.009 -103.516 -282.009 -11872.7 300.085 -124.636 290.612 -13481.2 GPRESSURE: 2253400 129.214 -118.903 29.9066 -196.042 498.315 250.601 88.5004 320.043 -1187.96 PRESSAVG: 2253400 606.697 -24.6951 66.4534 -24.6951 519.019 150.357 62.3389 136.249 -1087.08 GPRESSAVG: 2253400 619.072 -44.4605 58.0258 -19.9919 525.663 137.215 64.6424 138.613 -1089.64 ENERGY: 2253400 6392.4554 12279.9526 5043.5611 240.6872 -113476.5394 1334.3381 2.8964 0.0000 35268.9343 -52913.7142 309.0045 -88182.6486 -52725.9876 309.2123 -12440.7045 -186.8112 456056.3697 12.8785 18.3652 SMD 2253500 -24.876 -3.06162 -16.8802 0 0 -19.232 PRESSURE: 2253500 -11457.7 -169.914 -14.6775 -169.914 -11872 421.225 -23.7011 416.692 -13723.5 GPRESSURE: 2253500 694.36 -188.268 -67.3887 -122.243 184.85 345.014 -52.8519 456.52 -1512.44 PRESSAVG: 2253500 603.485 -17.2048 11.473 -17.2048 555.36 156.12 -3.013 148.888 -1189.47 GPRESSAVG: 2253500 586.195 -6.34789 13.1678 -22.9005 556.585 162.992 5.32547 149.182 -1188.49 ENERGY: 2253500 6337.2142 12155.7380 5116.2827 230.5902 -113009.6619 1063.7418 1.7535 0.0000 35166.1725 -52938.1691 308.1041 -88104.3416 -52748.2386 308.5693 -12351.0682 -211.0772 456358.0137 -10.2088 -15.2375 SMD 2253600 -24.1906 -2.90498 -16.9737 0 0 -12.8043 PRESSURE: 2253600 -11407.1 126.277 161.434 126.277 -11741.8 252.685 142.95 248.528 -12724.9 GPRESSURE: 2253600 977.853 -15.9152 -45.5851 57.2012 658.398 -117.69 80.402 87.5388 -682.021 PRESSAVG: 2253600 719.731 -50.4831 12.4265 -50.4831 367.123 166.394 -0.505852 162.841 -1096.54 GPRESSAVG: 2253600 716.113 -49.2202 16.1029 -46.7345 371.688 159.514 -5.613 158.235 -1100.99 ENERGY: 2253600 6284.6785 12176.8114 5006.3564 248.9532 -113340.6159 1302.8338 1.2494 0.0000 35255.5688 -53064.1644 308.8874 -88319.7332 -52875.7579 308.1595 -11957.9128 318.0767 455628.8805 -3.2294 -4.3947 SMD 2253700 -23.6838 -3.13481 -16.7901 0 0 -25.6278 PRESSURE: 2253700 -11660.7 13.3168 210.242 13.3168 -11882.4 355.465 185.323 352.895 -13475 GPRESSURE: 2253700 678.635 -138.005 54.3624 -66.4523 525.631 176.162 2.65396 311.048 -1295.86 PRESSAVG: 2253700 676.362 61.1099 81.7046 61.1099 546.102 84.5303 56.1484 79.05 -1266.31 GPRESSAVG: 2253700 681.365 57.5987 77.0341 54.2303 543.686 82.3558 51.9351 80.1725 -1265.74 ENERGY: 2253700 6388.5457 12178.4343 5004.8077 271.8189 -113270.7817 1097.7690 2.5203 0.0000 35106.3876 -53220.4983 307.5803 -88326.8858 -53031.8983 308.3603 -12339.3575 -30.5324 456361.1685 -14.6159 -13.5624 SMD 2253800 -23.7148 -3.43469 -16.9399 0 0 -15.2907 PRESSURE: 2253800 -11292.5 -464.838 391.283 -464.838 -11881.4 253.812 368.545 250.46 -12704.5 GPRESSURE: 2253800 574.678 -220.112 441.357 -233.518 522.459 89.1463 280.905 195.766 -905.849 PRESSAVG: 2253800 720.006 -41.9121 141.397 -41.9121 451.769 198.235 119.748 193.821 -1109.68 GPRESSAVG: 2253800 720.924 -44.4446 149.213 -37.8889 443.8 208.269 121.404 192.361 -1109.29 ENERGY: 2253800 6523.4701 12096.7230 5004.4309 252.9302 -113449.8923 1292.4297 2.9754 0.0000 35035.8100 -53241.1229 306.9620 -88276.9330 -53059.3134 308.2016 -11959.4607 63.7628 455959.1737 20.6981 18.4796 SMD 2253900 -23.9478 -3.60701 -16.8871 0 0 -19.0269 PRESSURE: 2253900 -11206.5 -461.912 340.202 -461.912 -11720.9 325.59 324.416 324.984 -13081.7 GPRESSURE: 2253900 673.882 -230.813 411.258 -149.296 437.958 254.808 135.662 100.473 -1208.12 PRESSAVG: 2253900 679.067 -103.201 92.6688 -103.201 438.824 207.374 71.5248 206.555 -1190.96 GPRESSAVG: 2253900 678.073 -104.142 87.4369 -97.9517 440.214 204.608 70.6057 209.155 -1196.47 ENERGY: 2253900 6429.7673 12185.8299 5025.5737 248.8017 -113120.9281 995.6153 2.1278 0.0000 35005.5896 -53227.6228 306.6972 -88233.2124 -53043.0035 307.7429 -12003.0120 -32.0942 456395.1421 -24.3575 -26.0605 SMD 2254000 -24.4497 -4.1622 -16.9951 0 0 -11.5951 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2254000 -11455.7 -114.943 -59.1024 -114.943 -11868 19.9589 -78.664 14.0134 -13653.5 GPRESSURE: 2254000 435.253 253.169 56.2559 26.1782 258.199 40.6026 40.9963 27.3666 -1599.3 PRESSAVG: 2254000 650.04 -50.015 92.5758 -50.015 461.599 98.4802 72.2912 96.5771 -1116.62 GPRESSAVG: 2254000 652.433 -45.5337 97.4919 -52.2335 475.62 102.76 70.1497 99.4121 -1113.48 TIMING: 2254000 CPU: 52441.7, 0.0230984/step Wall: 52441.7, 0.0230984/step, 24.0351 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2254000 6373.3310 12241.4942 4972.4423 258.6702 -113304.8210 1015.5164 1.3343 0.0000 35185.6477 -53256.3850 308.2748 -88442.0327 -53067.9251 307.9042 -12325.7302 -301.9485 455735.7179 -1.6616 4.8590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2254000 WRITING COORDINATES TO DCD FILE AT STEP 2254000 WRITING COORDINATES TO RESTART FILE AT STEP 2254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2254000 FINISHED WRITING RESTART VELOCITIES SMD 2254100 -24.7958 -4.32635 -17.3236 0 -0 11.1581 PRESSURE: 2254100 -11563.1 -3.8812 -77.1902 -3.8812 -11214.4 151.798 -110.062 152.526 -13373.3 GPRESSURE: 2254100 621.904 -38.4352 1.28168 123.579 897.609 18.2923 25.6749 4.77402 -820.584 PRESSAVG: 2254100 656.869 -46.9268 113.277 -46.9268 646.413 167.826 90.8403 164.184 -1245.05 GPRESSAVG: 2254100 654.111 -57.3177 102.638 -48.597 632.669 168.538 94.2757 156.143 -1230.85 ENERGY: 2254100 6445.5009 12222.7865 4997.7073 261.3263 -113568.6244 1385.2797 2.3024 0.0000 34933.8167 -53319.9047 306.0684 -88253.7214 -53135.0585 308.0514 -12050.2734 232.9764 454758.3728 19.4107 18.6441 SMD 2254200 -25.1179 -4.32226 -17.392 0 -0 15.8426 PRESSURE: 2254200 -11376.3 -135.953 390.724 -135.953 -12308.9 -17.3812 357.226 -14.4623 -13797.6 GPRESSURE: 2254200 766.562 -228.553 200.288 87.0439 256.797 -6.5168 328.597 -35.788 -1197.96 PRESSAVG: 2254200 547.978 106.913 138.261 106.913 493.65 91.5287 105.622 91.0222 -1111.03 GPRESSAVG: 2254200 553.736 107.125 134.491 99.8981 501.21 95.4213 112.896 87.5587 -1119.56 ENERGY: 2254200 6279.1475 12141.9264 5014.0612 239.5691 -113397.1249 1061.8809 2.1058 0.0000 35275.4732 -53382.9609 309.0618 -88658.4341 -53196.2510 308.3446 -12494.2792 -58.1985 454963.7070 -23.1326 -21.5364 SMD 2254300 -25.0622 -4.58154 -16.9864 0 0 -12.4084 PRESSURE: 2254300 -11389.5 29.4947 281.172 29.4947 -11794 516.394 240.927 514.735 -12958.4 GPRESSURE: 2254300 811.206 -2.74658 74.1506 109.619 348.717 365.67 279.544 311.182 -705.288 PRESSAVG: 2254300 660.053 -73.3096 298.74 -73.3096 445.65 15.4652 259.422 17.2448 -1133.27 GPRESSAVG: 2254300 659.041 -73.8556 297.609 -64.0854 450.308 13.0673 258.362 21.5797 -1138.87 ENERGY: 2254300 6397.7996 12215.7861 4991.4034 252.6975 -113489.5446 1240.1981 3.3058 0.0000 35032.0266 -53356.3275 306.9288 -88388.3541 -53167.2980 307.5776 -12047.3087 151.5450 454885.8517 -9.1883 -9.8413 SMD 2254400 -24.9044 -4.05398 -16.9142 0 0 -17.493 PRESSURE: 2254400 -11776.5 436.527 243.383 436.527 -12137.2 -49.2461 206.991 -47.525 -13333.1 GPRESSURE: 2254400 297.438 7.27288 204.051 73.6786 67.5004 -113.626 156.97 -236.108 -988.422 PRESSAVG: 2254400 593.446 -65.5152 250.572 -65.5152 628.202 52.9736 213.188 51.0583 -1163.54 GPRESSAVG: 2254400 588.485 -57.6578 261.76 -72.442 622.04 49.0183 201.118 58.5275 -1160.61 ENERGY: 2254400 6321.2779 12157.8463 4986.5053 255.7434 -113173.7192 1074.2037 2.6040 0.0000 34946.1497 -53429.3890 306.1764 -88375.5387 -53244.6487 307.0851 -12415.6203 -207.8278 455676.7479 19.3702 16.6380 SMD 2254500 -24.6145 -3.9657 -16.8707 0 0 -20.5896 PRESSURE: 2254500 -11801.4 55.0111 38.7761 55.0111 -11486.9 139.326 9.13478 139.729 -13016.5 GPRESSURE: 2254500 315.992 -58.8837 -28.5899 -99.7734 618.071 -66.2909 -27.0376 -267.197 -966.776 PRESSAVG: 2254500 601.396 -72.0358 169.423 -72.0358 436.125 38.1959 138.04 39.1396 -1108.92 GPRESSAVG: 2254500 602.897 -73.2328 174.326 -56.5918 433.601 35.8287 136.976 31.3233 -1109.2 ENERGY: 2254500 6332.7271 12163.9732 5008.6218 241.7505 -113387.8058 1193.8460 2.1435 0.0000 35039.8613 -53404.8825 306.9975 -88444.7438 -53222.0616 307.2773 -12101.6219 -10.9044 456256.3905 -23.8013 -24.2339 SMD 2254600 -24.7144 -3.44765 -17.0335 0 0 -9.34189 PRESSURE: 2254600 -11732.5 -277.938 2.07258 -277.938 -11411.1 53.401 -29.2257 47.6021 -12787.4 GPRESSURE: 2254600 398.678 -484.437 2.17738 -413.033 617.49 183.29 203.173 -17.0025 -829.835 PRESSAVG: 2254600 502.661 -29.8902 152.021 -29.8902 594.032 4.97245 119.443 -0.922661 -1005.6 GPRESSAVG: 2254600 511.9 -25.7568 146.684 -43.0915 593.758 4.925 117.001 -3.00065 -1015.12 ENERGY: 2254600 6393.4007 12163.5178 4974.9098 257.2998 -113421.8722 1238.1500 2.0479 0.0000 34997.0777 -53395.4686 306.6226 -88392.5463 -53215.4481 307.7331 -11977.0025 62.1108 455521.2626 30.3650 30.1799 SMD 2254700 -24.6633 -3.59167 -17.0573 0 0 -7.75778 PRESSURE: 2254700 -11631.4 -311.792 372.796 -311.792 -12171.2 -267.42 338.322 -273.418 -13205 GPRESSURE: 2254700 488.129 -279.883 353.708 -239.093 40.3864 -119.262 14.2749 -49.5776 -1105.3 PRESSAVG: 2254700 605.575 -62.4773 39.8871 -62.4773 476.314 59.447 6.40342 53.4106 -1059.11 GPRESSAVG: 2254700 599.417 -63.6489 38.3033 -53.4374 476.266 57.2538 18.6471 57.6619 -1047.78 ENERGY: 2254700 6277.6910 12263.4648 5030.2875 267.0090 -113239.9438 1013.9819 2.7480 0.0000 34957.4670 -53427.2946 306.2756 -88384.7617 -53235.7636 307.1095 -12335.8753 -192.2626 455892.4974 7.5939 9.3014 SMD 2254800 -24.666 -3.68408 -17.037 0 0 -9.24107 PRESSURE: 2254800 -11592.5 -5.9879 8.27818 -5.9879 -11669.5 139.695 -30.2628 131.182 -12657.5 GPRESSURE: 2254800 888.233 141.967 -143.25 3.11493 638.789 149.75 -33.209 119.836 -484.539 PRESSAVG: 2254800 480.791 7.97481 110.772 7.97481 371.718 -55.0345 74.6037 -60.628 -895.705 GPRESSAVG: 2254800 482.218 6.97969 106.102 7.41463 377.6 -46.2828 70.8441 -57.3477 -887.073 ENERGY: 2254800 6347.2449 12216.1479 4990.5886 252.2681 -113572.7936 1219.9092 4.7310 0.0000 35071.2617 -53470.6422 307.2726 -88541.9039 -53281.9414 307.1710 -11973.1903 347.4946 454163.8371 -14.3987 -9.0851 SMD 2254900 -24.9682 -3.60469 -17.0403 0 0 -9.08003 PRESSURE: 2254900 -11658.8 54.0862 444.025 54.0862 -12380.5 223.926 414.329 221.806 -13421.6 GPRESSURE: 2254900 711.299 -48.9141 118.034 34.818 168.362 300.185 169.631 209.444 -1363.69 PRESSAVG: 2254900 514.301 39.2016 152.338 39.2016 531.682 27.9391 120.965 19.3725 -1032.89 GPRESSAVG: 2254900 516.738 31.6384 144.32 37.9967 528.737 29.328 120.345 10.0866 -1042.21 ENERGY: 2254900 6503.9779 12090.1641 5025.9682 255.0657 -113405.7812 1081.5903 2.8176 0.0000 34991.4978 -53454.6996 306.5737 -88446.1974 -53269.9287 307.4171 -12486.9953 -161.3436 455005.0865 4.3649 1.0871 SMD 2255000 -25.3548 -3.49243 -17.2643 0 -0 6.41285 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2255000 -11870.1 -269.037 357.721 -269.037 -12302.6 -132.534 330.677 -133.804 -13771.1 GPRESSURE: 2255000 806.333 -256.957 249.519 -145.703 440.397 123.026 290.772 15.1736 -1385.13 PRESSAVG: 2255000 544.286 9.1763 241.595 9.1763 546.627 58.216 213.76 54.9079 -1075.26 GPRESSAVG: 2255000 548.919 3.50003 261.694 10.5211 542.835 58.1907 216.356 50.5683 -1073.66 TIMING: 2255000 CPU: 52464.9, 0.0232034/step Wall: 52464.9, 0.0232034/step, 24.138 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2255000 6360.7222 12096.3345 5028.5663 263.4454 -113592.9147 1198.2723 1.7303 0.0000 35178.1373 -53465.7064 308.2090 -88643.8437 -53274.6771 307.6235 -12647.9211 -46.1316 454840.0711 5.2170 6.0309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2255000 WRITING COORDINATES TO DCD FILE AT STEP 2255000 WRITING COORDINATES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART VELOCITIES SMD 2255100 -25.5716 -3.3879 -17.2769 0 -0 7.21863 PRESSURE: 2255100 -11471.3 -97.1366 144.432 -97.1366 -11575.2 342.155 122.478 346.974 -12871.8 GPRESSURE: 2255100 714.477 -153.834 -142.217 -30.6689 955.01 179.591 -27.7036 225.553 -1014.27 PRESSAVG: 2255100 532.824 20.2476 187.406 20.2476 476.982 35.528 163.272 39.6967 -1011.91 GPRESSAVG: 2255100 524.297 34.1463 174.83 9.89455 479.29 29.9472 162.849 49.7806 -1013.34 ENERGY: 2255100 6365.4824 12127.8508 4979.7845 221.2212 -113911.8312 1482.2138 0.8741 0.0000 35199.0167 -53535.3875 308.3919 -88734.4043 -53351.6021 307.6299 -11972.7437 218.4066 454918.6468 -0.7023 -3.2510 SMD 2255200 -25.6836 -3.62194 -17.1355 0 0 -2.6722 PRESSURE: 2255200 -10791.5 -209.205 613.254 -209.205 -11618.3 158.94 595.265 149.257 -12713.6 GPRESSURE: 2255200 1127.44 -111.078 225.408 -54.2836 663.216 233.062 273.493 100.185 -874.814 PRESSAVG: 2255200 688.012 -35.651 261.815 -35.651 523.166 62.2793 244.63 62.7197 -1151.11 GPRESSAVG: 2255200 686.745 -35.0665 249.717 -33.6936 515.072 71.3164 245.323 65.6982 -1151.99 ENERGY: 2255200 6364.8015 12123.0869 4999.3790 260.0057 -113623.7275 1285.4275 1.1683 0.0000 34898.6721 -53691.1865 305.7605 -88589.8586 -53505.5964 306.9454 -11707.8251 305.2797 454857.0728 20.0225 16.6092 SMD 2255300 -25.4675 -3.59704 -17.3519 0 -0 12.2928 PRESSURE: 2255300 -11054.8 20.5373 1.16207 20.5373 -11897.6 -167.581 -18.0529 -166.293 -13076.7 GPRESSURE: 2255300 976.021 113.732 -79.487 -139.36 454.688 -143.502 -14.9739 -158.507 -1072.55 PRESSAVG: 2255300 642.845 -58.2402 229.332 -58.2402 372.042 178.9 210.804 174.783 -1048.61 GPRESSAVG: 2255300 646.742 -59.0933 240.636 -63.2095 375.334 177.729 211.605 166.696 -1047.03 ENERGY: 2255300 6408.5865 12108.1199 5049.6683 242.9708 -113552.8408 1154.7012 1.2801 0.0000 34889.6424 -53697.8716 305.6813 -88587.5140 -53512.0803 306.9311 -12009.7080 119.3872 455096.1498 -11.2398 -8.3164 SMD 2255400 -25.109 -3.59859 -17.3767 0 -0 13.9431 PRESSURE: 2255400 -11575 -176.348 123.207 -176.348 -11890.7 192.877 98.6252 192.314 -13492.8 GPRESSURE: 2255400 550.379 -205.679 -16.3202 -82.7779 36.8104 243.305 71.9128 163.703 -1532.47 PRESSAVG: 2255400 632.652 -75.0731 153.328 -75.0731 428.242 111.98 134.002 110.944 -1122.29 GPRESSAVG: 2255400 631.83 -75.6683 164.999 -82.4672 432.38 104.701 138.832 119.768 -1112.94 ENERGY: 2255400 6389.7040 12293.9374 5015.8233 221.2241 -113786.0585 1194.4277 1.6065 0.0000 35022.9653 -53646.3701 306.8494 -88669.3354 -53460.2685 306.8665 -12319.5401 -315.0947 455388.7618 -20.4664 -16.2445 SMD 2255500 -24.9547 -3.43273 -17.004 0 0 -12.0202 PRESSURE: 2255500 -11952.6 181.466 426.137 181.466 -12128.9 -176.984 409.824 -173.472 -13438.8 GPRESSURE: 2255500 389.586 144.762 330.197 300.815 138.497 104.098 267.951 43.1752 -1234.92 PRESSAVG: 2255500 660.962 -61.0519 229.304 -61.0519 476.862 156.144 207.116 159.962 -1018.28 GPRESSAVG: 2255500 669.413 -64.2258 222.844 -47.6346 473.937 161.77 205.114 155.151 -1027.7 ENERGY: 2255500 6429.2862 12103.8386 5026.4018 257.3238 -113387.9114 1124.4060 0.7386 0.0000 34860.4617 -53585.4548 305.4257 -88445.9165 -53394.9534 306.7582 -12506.7510 -235.6120 456245.7141 39.8476 38.5509 SMD 2255600 -24.5869 -3.5724 -16.7873 0 0 -27.1449 PRESSURE: 2255600 -10996 -200.568 507.212 -200.568 -11691.3 121.062 483.388 121.012 -13110 GPRESSURE: 2255600 1421.69 -124.357 505.959 -133.368 858.637 3.09011 435.4 -21.3523 -513.775 PRESSAVG: 2255600 607.597 -7.47528 280.487 -7.47528 489.793 87.5241 260.814 88.707 -1089.82 GPRESSAVG: 2255600 610.629 -12.3968 278.957 -3.62773 497.915 75.1272 247.537 88.9428 -1086.13 ENERGY: 2255600 6348.0856 12135.4434 5043.3608 261.6122 -113876.3426 1607.1070 1.4343 0.0000 34995.2383 -53484.0611 306.6065 -88479.2994 -53297.9922 306.3074 -11932.4406 588.8499 454706.1629 2.5232 7.4707 SMD 2255700 -24.4295 -3.20992 -17.1114 0 0 -4.69803 PRESSURE: 2255700 -11549 304.882 103.406 304.882 -12151.2 225.165 86.6011 226.822 -12938.1 GPRESSURE: 2255700 875.496 96.0763 40.7281 97.5202 461.054 378.243 71.395 123.948 -797.136 PRESSAVG: 2255700 627.542 -53.2632 116.56 -53.2632 401.734 106.517 96.5899 107.707 -1122.5 GPRESSAVG: 2255700 624.367 -53.4986 113.974 -63.7608 400.107 117.84 109.793 105.159 -1124.98 ENERGY: 2255700 6346.3612 12278.1314 5013.2390 246.5555 -113404.5416 1157.9938 0.8439 0.0000 34902.7036 -53458.7132 305.7958 -88361.4169 -53270.7086 307.9482 -12212.7604 179.8046 456867.8673 -31.0762 -33.5006 SMD 2255800 -24.5837 -2.94405 -17.4096 0 -0 15.9504 PRESSURE: 2255800 -12494 -172.66 199.266 -172.66 -12477.5 460.092 176.133 460.149 -14018.7 GPRESSURE: 2255800 -106.459 -457.248 -15.8347 18.8268 -0.501723 158.476 -185.28 212.145 -1552.32 PRESSAVG: 2255800 703.409 -31.7621 171.001 -31.7621 352.455 197.992 150.772 196.607 -973.208 GPRESSAVG: 2255800 697.235 -30.3724 174.466 -28.3268 348.947 197.932 147.423 191.683 -976.46 ENERGY: 2255800 6455.5464 12233.9221 4979.9402 253.9010 -113536.5394 1305.2675 0.9275 0.0000 34910.8177 -53396.2170 305.8669 -88307.0347 -53221.4129 306.7645 -12996.7474 -553.0928 456873.9971 27.5522 23.2409 SMD 2255900 -24.8144 -3.12021 -17.162 0 0 -1.31712 PRESSURE: 2255900 -11692.1 -308.674 -149.281 -308.674 -12174.3 -43.8915 -171.255 -29.5724 -13322.3 GPRESSURE: 2255900 612.149 -257.886 -103.208 -79.0711 203.678 21.8747 -70.4285 -168.498 -1030.92 PRESSAVG: 2255900 747.664 -38.2055 -4.86188 -38.2055 364.598 132.491 -31.4495 141.281 -1055.33 GPRESSAVG: 2255900 739.882 -40.3527 -5.86005 -30.8577 363.565 126.264 -37.9377 156.507 -1061.37 ENERGY: 2255900 6456.1974 12228.3379 5067.0661 248.1275 -113367.9460 1170.6016 1.1990 0.0000 34846.0270 -53350.3896 305.2992 -88196.4166 -53163.8469 307.8661 -12396.2357 -71.6980 456018.5909 18.9776 14.0257 SMD 2256000 -24.2236 -3.05302 -16.6164 0 0 -39.2974 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2256000 -11023.1 -136.137 -45.9498 -136.137 -11539.3 245.459 -65.7558 262.124 -12289 GPRESSURE: 2256000 1077.34 -133.811 91.3587 -91.9881 630.748 133.159 0.504299 131.776 -443.525 PRESSAVG: 2256000 717.462 -89.568 97.1654 -89.568 283.955 100.446 77.7308 116.567 -1067.71 GPRESSAVG: 2256000 717.815 -85.2901 101.58 -99.2786 282.543 94.9342 93.8398 118.622 -1071.13 TIMING: 2256000 CPU: 52488, 0.0230903/step Wall: 52488, 0.0230903/step, 24.0139 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2256000 6322.6916 12220.4559 5047.8462 245.7200 -113653.1121 1299.0376 1.5432 0.0000 35213.9419 -53301.8758 308.5227 -88515.8177 -53118.2277 308.2489 -11617.1234 421.5200 454745.0344 -22.0981 -23.5919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2256000 WRITING COORDINATES TO DCD FILE AT STEP 2256000 WRITING COORDINATES TO RESTART FILE AT STEP 2256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2256000 FINISHED WRITING RESTART VELOCITIES SMD 2256100 -24.2489 -2.78686 -16.9268 0 0 -17.8007 PRESSURE: 2256100 -11502.4 -386.578 75.9445 -386.578 -11727.7 -80.089 61.8405 -61.4662 -13202.6 GPRESSURE: 2256100 705.421 -147.853 209.734 -243.524 594.673 102.678 114.278 197.596 -1374.1 PRESSAVG: 2256100 667.618 -137.726 97.5811 -137.726 432.42 129.753 79.7297 149.416 -1060.03 GPRESSAVG: 2256100 680.543 -138.602 101.979 -143.627 428.238 148.237 60.142 146.24 -1051.56 ENERGY: 2256100 6435.2587 12101.8115 5059.1812 242.8104 -113277.3225 931.5258 1.3010 0.0000 35137.6956 -53367.7383 307.8546 -88505.4339 -53181.7402 308.1315 -12144.2412 -24.6685 456051.6950 13.3355 19.0736 SMD 2256200 -24.5572 -2.83757 -16.6827 0 0 -34.8302 PRESSURE: 2256200 -11959.8 -570.13 214.87 -570.13 -11708 -320.12 195.784 -312.012 -13615.7 GPRESSURE: 2256200 413.302 -218.028 282.04 15.1044 686.488 -189.016 211.628 -258.234 -1477.18 PRESSAVG: 2256200 671.213 -148.48 178.576 -148.48 474.636 29.8483 160.786 44.7802 -1015.9 GPRESSAVG: 2256200 670.815 -146.202 160.872 -133.538 478.541 23.0637 168.092 41.1449 -1010.9 ENERGY: 2256200 6466.8306 12327.4034 5044.7595 258.5034 -113670.2144 1282.8363 1.5675 0.0000 34947.6117 -53340.7021 306.1892 -88288.3138 -53165.8007 307.3365 -12427.8314 -125.7957 455341.2451 43.3149 46.1533 LDB: ============= START OF LOAD BALANCING ============== 52537.1 LDB: ============== END OF LOAD BALANCING =============== 52537.1 SMD 2256300 -24.8756 -2.6398 -16.3967 0 0 -54.7696 PRESSURE: 2256300 -11848.9 -332.033 145.603 -332.033 -12135.3 63.5221 131.449 67.8283 -13291.1 GPRESSURE: 2256300 811.761 -165.083 455.882 -126.97 428.158 112.208 81.3481 16.9688 -1153.45 PRESSAVG: 2256300 596.297 -61.8838 123.519 -61.8838 495.053 99.6877 106.126 107.396 -1055.12 GPRESSAVG: 2256300 590.712 -57.0675 140.54 -75.0007 503.155 91.3648 102.707 100.728 -1054.62 ENERGY: 2256300 6379.7356 12353.3960 5042.9671 251.3963 -113580.7185 1242.0382 0.9215 0.0000 34996.5556 -53313.7082 306.6181 -88310.2638 -53135.1802 308.6426 -12425.1185 28.8217 456080.2572 12.0774 13.0833 LDB: ============= START OF LOAD BALANCING ============== 52539.4 LDB: TIME 52539.4 LOAD: AVG 1.53934 MAX 1.58343 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25483 LDB: TIME 52539.4 LOAD: AVG 1.53934 MAX 1.58343 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25483 LDB: ============== END OF LOAD BALANCING =============== 52539.4 SMD 2256400 -24.96 -3.02455 -16.353 0 0 -57.8755 PRESSURE: 2256400 -11425.2 -211.153 280.428 -211.153 -11596.8 93.4769 260.958 99.0325 -13324.7 GPRESSURE: 2256400 872.478 -166.333 236.268 -59.5031 519.038 89.9352 246.393 260.472 -1160.66 PRESSAVG: 2256400 642.128 -59.8563 178.187 -59.8563 392.449 171.38 164.078 175.354 -1044.08 GPRESSAVG: 2256400 641.541 -78.914 172.379 -47.9457 385.621 180.513 160.955 180.347 -1050 ENERGY: 2256400 6347.1517 12366.3580 5014.2609 264.8224 -113669.8559 1258.9525 1.0016 0.0000 35154.0118 -53263.2971 307.9976 -88417.3088 -53075.5965 308.3056 -12115.5689 76.9521 455383.3034 -3.1689 -7.6115 SMD 2256500 -25.1467 -3.2778 -16.8687 0 0 -22.1172 PRESSURE: 2256500 -11502.6 60.3621 287.236 60.3621 -11454.4 74.2319 265.021 81.3178 -13787.7 GPRESSURE: 2256500 606.995 141.268 36.4156 6.85287 698.257 13.5756 82.9217 169.577 -1668.05 PRESSAVG: 2256500 689.377 -80.1199 292.325 -80.1199 389.4 132.701 271.169 135.646 -1138.37 GPRESSAVG: 2256500 686.628 -73.2285 288.462 -91.1606 390.706 129.006 272.356 138.436 -1138 ENERGY: 2256500 6326.6466 12345.9448 5043.5569 257.6157 -113316.7444 976.2881 1.4479 0.0000 35079.8722 -53285.3722 307.3480 -88365.2443 -53103.1569 308.6649 -12248.2371 -120.9310 456614.6304 -19.8628 -20.2209 SMD 2256600 -25.521 -3.21073 -17.1346 0 0 -3.71015 PRESSURE: 2256600 -11312 -66.3846 202.462 -66.3846 -11850.9 200.55 174.182 201.037 -13470.9 GPRESSURE: 2256600 774.287 148.885 45.9309 289.051 341.204 -22.5341 28.0946 34.4903 -1306.06 PRESSAVG: 2256600 656.426 51.9544 198.313 51.9544 579.463 166.963 173.071 167.128 -1176.15 GPRESSAVG: 2256600 653.109 55.7369 199.794 43.3655 583.303 161.843 185.869 158.825 -1171.85 ENERGY: 2256600 6456.2198 12456.7613 5021.2542 235.9351 -113785.5276 1253.1620 1.6468 0.0000 35094.3641 -53266.1843 307.4750 -88360.5484 -53082.8315 308.3347 -12211.2299 -63.5237 455540.3768 19.9118 21.5205 SMD 2256700 -25.3497 -3.57753 -17.5013 0 -0 21.6986 PRESSURE: 2256700 -11773.3 -141.805 -106.709 -141.805 -11977.4 438.884 -127.764 444.422 -13832.8 GPRESSURE: 2256700 410.049 -142.546 -1.62166 -4.44146 49.3203 190.582 -112.335 209.489 -1715.17 PRESSAVG: 2256700 642.447 14.8958 151.418 14.8958 535.607 119.218 128.672 123.024 -1278.54 GPRESSAVG: 2256700 646.777 7.34602 157.341 28.1402 531.029 124.751 123.336 123.045 -1282.35 ENERGY: 2256700 6474.1440 12195.5747 5049.0680 248.3460 -113566.8534 1219.2883 1.3310 0.0000 35250.3317 -53128.7697 308.8415 -88379.1014 -52940.2506 308.9232 -12527.8609 -418.5996 455289.8936 -33.4954 -34.8472 SMD 2256800 -25.0093 -3.52173 -17.8252 0 -0 44.134 PRESSURE: 2256800 -11555.7 261.607 -34.2102 261.607 -11397.3 600.283 -57.4411 603.97 -13222.6 GPRESSURE: 2256800 809.28 171.982 -84.5118 230.679 874.753 382.45 55.5279 452.666 -787.541 PRESSAVG: 2256800 661.014 39.0498 66.9908 39.0498 477.894 189.799 51.4253 193.349 -1131.83 GPRESSAVG: 2256800 666.661 48.823 67.7304 35.5764 485.47 187.958 55.0305 191.277 -1135.37 ENERGY: 2256800 6381.8613 12307.6525 5066.3475 242.3749 -113548.3156 1311.1429 1.1621 0.0000 35104.7857 -53132.9886 307.5663 -88237.7744 -52955.4188 308.4957 -12058.5489 298.8304 454796.3138 2.3600 5.5854 SMD 2256900 -24.4075 -3.42581 -17.7599 0 -0 39.5239 PRESSURE: 2256900 -11700.2 137.433 354.977 137.433 -11934.9 58.2395 339.905 56.7086 -13600.8 GPRESSURE: 2256900 757.34 75.9093 413.311 49.8109 611.458 152.603 414.505 113.571 -1005.32 PRESSAVG: 2256900 655.356 -25.4216 71.5562 -25.4216 521.897 142.576 55.2889 144.516 -1112.7 GPRESSAVG: 2256900 652.724 -24.4377 64.7435 -21.7796 521.724 141.256 58.1826 156.733 -1100.58 ENERGY: 2256900 6384.7040 12246.9261 5025.8642 257.1250 -113490.0571 1259.1463 0.8144 0.0000 35238.1543 -53077.3227 308.7348 -88315.4770 -52895.2537 309.2753 -12412.0031 121.1583 454466.1292 21.5167 24.6228 SMD 2257000 -24.0996 -3.46576 -16.9665 0 0 -15.6701 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2257000 WRITING COORDINATES TO RESTART FILE AT STEP 2257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2257000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2257000 -11036.8 -126.616 -124.678 -126.616 -11229.5 419.629 -131.146 420.287 -13212.1 GPRESSURE: 2257000 1142.95 -29.9059 -74.6164 9.96561 1008.07 334.013 -106.831 248.868 -1145.41 PRESSAVG: 2257000 648.987 25.5532 105.036 25.5532 479.66 107.846 93.816 106.85 -1090.97 GPRESSAVG: 2257000 641.51 30.6127 111.167 32.2673 472.454 108.044 89.8171 107.019 -1108.84 TIMING: 2257000 CPU: 52511.3, 0.0232776/step Wall: 52511.3, 0.0232776/step, 24.2023 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2257000 6368.6948 12357.7793 5029.1948 245.4733 -113657.9997 1398.4486 0.8289 0.0000 35261.0690 -52996.5109 308.9356 -88257.5800 -52807.9350 309.1878 -11826.1308 335.2022 454464.8905 12.5574 1.7067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2257000 SMD 2257100 -24.0655 -3.38742 -16.786 0 0 -28.2805 PRESSURE: 2257100 -11993.7 12.1088 16.526 12.1088 -11989 315.564 16.9635 311.743 -13460.7 GPRESSURE: 2257100 -39.2228 100.768 -89.3275 149.935 12.3295 193.608 36.8134 229.969 -1511.04 PRESSAVG: 2257100 591.997 -29.9471 129.664 -29.9471 502.444 118.696 129.227 119.673 -1092.99 GPRESSAVG: 2257100 596.011 -40.6626 125.907 -42.5658 501.16 118.011 124.634 113.756 -1087.99 ENERGY: 2257100 6318.6670 12318.4066 5065.0680 255.3412 -113017.2398 768.5653 1.0515 0.0000 35248.1636 -53041.9766 308.8225 -88290.1403 -52853.6441 309.0474 -12481.1352 -512.6437 455200.7679 0.4827 3.0614 SMD 2257200 -24.3944 -3.19829 -16.9885 0 0 -14.2785 PRESSURE: 2257200 -11986.2 147.44 197.2 147.44 -11858.9 104.131 186.487 106.575 -13239.3 GPRESSURE: 2257200 300.569 108.101 504.837 206.423 194.2 233.105 297.828 89.9769 -1293.17 PRESSAVG: 2257200 610.689 5.2693 224.064 5.2693 520.018 78.0745 215.775 76.7919 -1093.68 GPRESSAVG: 2257200 615.401 5.68505 228.48 20.166 514.191 78.5177 215.466 76.3778 -1084 ENERGY: 2257200 6303.1431 12416.6066 5051.9940 249.2717 -113234.1766 923.7481 0.8944 0.0000 35165.4739 -53123.0449 308.0980 -88288.5188 -52933.6750 308.7674 -12361.4762 -266.1326 453937.0948 12.3439 15.1971 SMD 2257300 -24.5241 -3.03046 -17.0771 0 0 -8.192 PRESSURE: 2257300 -11846.8 -48.4762 365.55 -48.4762 -11791.3 -213.878 370.307 -216.944 -12653.7 GPRESSURE: 2257300 643.089 -24.518 508.883 149.893 461.078 18.2881 346.022 -22.6793 -773.204 PRESSAVG: 2257300 644.119 -34.3431 274.611 -34.3431 478.346 20.6844 275.957 19.8853 -1037.61 GPRESSAVG: 2257300 636.075 -30.075 262.162 -47.3414 489.369 19.1369 281.416 27.5194 -1048.79 ENERGY: 2257300 6339.3275 12308.7452 5006.1508 254.0469 -113479.9979 1112.0320 1.5411 0.0000 35268.5545 -53189.5998 309.0011 -88458.1543 -53004.3866 309.3251 -12097.2510 110.3210 454320.8827 28.2855 25.5500 SMD 2257400 -24.3142 -3.07232 -17.2103 0 -0 0.994782 PRESSURE: 2257400 -12572.7 -209.353 337.729 -209.353 -12087.4 -424.087 344.117 -416.587 -13670.4 GPRESSURE: 2257400 229.453 -43.2919 -60.8626 42.4275 62.0151 -170.003 209.03 -270.564 -1688.13 PRESSAVG: 2257400 551.631 17.2913 107.641 17.2913 372.967 -100.781 112.312 -96.236 -919.824 GPRESSAVG: 2257400 555.785 16.553 118.11 9.77576 372.249 -92.7239 106.77 -102.611 -914.212 ENERGY: 2257400 6341.5275 12347.9060 5067.5781 263.1912 -113420.2608 1008.2093 2.1667 0.0000 35206.3834 -53183.2987 308.4564 -88389.6821 -52990.5350 308.7171 -12776.7963 -465.5550 453642.0393 1.5914 4.6073 SMD 2257500 -23.8451 -3.07638 -17.3725 0 -0 12.1932 PRESSURE: 2257500 -11639 -268.343 140.421 -268.343 -12130.9 20.8278 143.012 38.1587 -13218.1 GPRESSURE: 2257500 708.206 -142.409 65.8884 -121.741 623.921 219.792 39.4152 -100.255 -1079.32 PRESSAVG: 2257500 664.361 51.6719 154.695 51.6719 417.682 -97.1305 160.995 -85.5857 -987.759 GPRESSAVG: 2257500 659.041 42.463 149.682 74.0234 412.57 -103.925 155.995 -81.7974 -986.301 ENERGY: 2257500 6296.1356 12188.9824 5065.7171 255.5057 -113600.8238 1254.9970 3.4135 0.0000 35337.6925 -53198.3800 309.6069 -88536.0725 -53015.2654 308.9161 -12329.3431 84.2699 454105.9238 31.4281 28.4369 SMD 2257600 -23.8421 -3.08428 -17.5388 0 -0 23.6775 PRESSURE: 2257600 -11918.2 -239.886 424.99 -239.886 -11835.3 -288.763 432.134 -276.684 -13309.9 GPRESSURE: 2257600 585.785 -57.371 429.097 -15.0081 681.927 -300.148 330.403 -251.152 -1260.86 PRESSAVG: 2257600 680.228 -35.3274 199.027 -35.3274 503.661 -88.6426 202.76 -71.9578 -1205.18 GPRESSAVG: 2257600 679.091 -28.9188 204.866 -48.2659 502.874 -90.791 212.492 -67.0776 -1198.94 ENERGY: 2257600 6332.7923 12282.1735 5065.6836 245.4896 -113316.8211 1208.0460 1.8803 0.0000 35010.0963 -53170.6596 306.7367 -88180.7559 -52982.8535 308.7242 -12354.4693 2.2832 454623.4092 -7.0973 -5.6590 SMD 2257700 -23.9179 -3.27012 -17.4348 0 -0 16.3845 PRESSURE: 2257700 -11452.4 68.5179 -3.1192 68.5179 -11555.6 -23.6777 -0.898051 -11.1537 -12687 GPRESSURE: 2257700 846.738 63.9574 54.8325 63.384 583.976 -11.4463 111.855 -208.182 -653.175 PRESSAVG: 2257700 725.906 57.8103 220.208 57.8103 299.556 -86.5739 225.015 -75.6821 -1032.7 GPRESSAVG: 2257700 733.152 50.6568 213.162 64.6334 296.346 -83.308 224.756 -86.3215 -1041.21 ENERGY: 2257700 6358.1479 12204.5446 5067.0533 259.6521 -113577.0519 1342.2605 1.5150 0.0000 35168.4386 -53175.4400 308.1240 -88343.8786 -52986.9404 308.5710 -11898.3342 259.1798 454160.8696 -2.4136 -3.9054 SMD 2257800 -24.2029 -3.66142 -17.0636 0 0 -9.47679 PRESSURE: 2257800 -11294 -111.469 320.864 -111.469 -11177 26.8213 326.461 35.8339 -12883.1 GPRESSURE: 2257800 644.891 38.365 209.612 77.0033 696.838 56.2919 186.915 88.9339 -626.302 PRESSAVG: 2257800 700.159 80.5957 71.7516 80.5957 231.052 -119.414 76.4281 -108.127 -958.307 GPRESSAVG: 2257800 694.889 92.0047 65.0077 79.4923 234.821 -103.026 68.5198 -114.088 -951.55 ENERGY: 2257800 6257.2770 12218.8598 5046.3859 261.6538 -113445.7332 1238.2848 1.2848 0.0000 35250.1856 -53171.8015 308.8402 -88421.9871 -52985.2445 307.8956 -11784.7008 238.4757 454275.5376 -9.0322 -7.2803 SMD 2257900 -24.5394 -3.93762 -16.7264 0 0 -32.9772 PRESSURE: 2257900 -12043.2 -43.8989 342.742 -43.8989 -11906 -5.47409 341.062 7.47759 -13094.1 GPRESSURE: 2257900 448.374 -16.0456 327.957 84.8386 302.305 71.9136 225.74 -255.367 -912.218 PRESSAVG: 2257900 654.99 31.9563 192.65 31.9563 399.385 -80.9391 193.654 -67.3758 -1099.45 GPRESSAVG: 2257900 660.475 25.2192 205.985 20.4889 397.055 -100.062 187.689 -50.5766 -1101.78 ENERGY: 2257900 6384.9287 12143.0739 4997.2227 233.0063 -113456.9199 1169.3450 1.3590 0.0000 35317.5877 -53210.3965 309.4307 -88527.9842 -53024.0019 308.4468 -12347.7615 -53.8462 454576.4123 -15.0246 -14.7499 SMD 2258000 -24.4117 -3.25103 -17.316 0 -0 7.9239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2258000 -11596.8 -40.3977 266.345 -40.3977 -12176.3 -308.3 271.358 -306.449 -13608.6 GPRESSURE: 2258000 662.984 -73.9129 53.3983 171.11 68.8584 -48.2847 167.115 -271.47 -1236.14 PRESSAVG: 2258000 739.526 108.747 179.269 108.747 349.499 -110.509 182.548 -105.352 -1001.32 GPRESSAVG: 2258000 737.922 104.236 167.879 122.432 360.447 -92.7824 200.5 -126.275 -1008.39 TIMING: 2258000 CPU: 52534.4, 0.0230701/step Wall: 52534.4, 0.0230701/step, 23.9801 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2258000 6494.0103 12286.5489 5073.3421 245.2670 -113405.2961 1175.0124 1.8599 0.0000 34963.5716 -53165.6839 306.3291 -88129.2555 -52987.8524 308.3536 -12460.5444 -168.0978 454615.5358 29.2334 29.9927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2258000 WRITING COORDINATES TO DCD FILE AT STEP 2258000 WRITING COORDINATES TO RESTART FILE AT STEP 2258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2258000 FINISHED WRITING RESTART VELOCITIES SMD 2258100 -24.1791 -2.94945 -17.4173 0 -0 14.8912 PRESSURE: 2258100 -11342.7 -62.866 224.85 -62.866 -12027.5 -53.727 231.189 -46.8591 -13948.5 GPRESSURE: 2258100 883.726 -212.884 -7.4175 -136.333 367.021 217.914 164.35 62.9126 -1656.51 PRESSAVG: 2258100 824.611 64.2228 136.856 64.2228 417.959 48.6877 140.263 51.3731 -1176.61 GPRESSAVG: 2258100 823.026 66.7904 149.512 49.9038 409.229 32.2463 136.754 66.6652 -1168.14 ENERGY: 2258100 6348.7547 12417.1097 5034.7621 258.2728 -113745.0742 1311.2353 1.1422 0.0000 35217.1808 -53156.6167 308.5510 -88373.7975 -52963.7232 308.5266 -12439.5723 -135.2554 454231.0706 21.9864 21.3712 SMD 2258200 -24.1481 -3.01825 -17.1364 0 0 -4.69817 PRESSURE: 2258200 -11750.9 -175.047 166.616 -175.047 -12139.6 -46.8495 169.866 -38.0273 -14090.6 GPRESSURE: 2258200 610.12 -200.353 218.312 -211.019 605.8 141.317 286.729 -53.4505 -1602.93 PRESSAVG: 2258200 787.678 -54.4788 82.6674 -54.4788 365.269 -19.8065 90.6664 -13.1124 -1130.73 GPRESSAVG: 2258200 788.601 -57.2008 82.4109 -38.2765 366.149 -12.4636 92.7231 -29.2112 -1130.77 ENERGY: 2258200 6440.2953 12336.4294 5013.3421 249.5297 -113496.6494 1192.3855 2.2671 0.0000 35018.9214 -53243.4791 306.8140 -88262.4004 -53061.4146 308.3870 -12660.3720 -129.0045 454843.3269 7.4068 7.9916 SMD 2258300 -24.3287 -2.99269 -17.1141 0 0 -6.31738 PRESSURE: 2258300 -11317.8 36.2714 -284.123 36.2714 -11988.6 -345.149 -278.866 -337.507 -13017.3 GPRESSURE: 2258300 733.439 -82.6171 -19.0621 144.235 722.99 -150.078 -42.6688 -48.2413 -800.497 PRESSAVG: 2258300 743.908 92.827 24.962 92.827 323.036 -13.5845 27.3671 -5.89155 -1060.52 GPRESSAVG: 2258300 734.628 96.594 26.7099 84.7344 322.662 -17.2104 26.2908 -2.04776 -1063.84 ENERGY: 2258300 6423.5145 12362.7136 5015.9614 270.2448 -113507.9913 1283.6180 1.5127 0.0000 34972.3610 -53178.0653 306.4061 -88150.4263 -52993.0368 307.9939 -12107.9195 218.6439 454281.8800 2.1400 -2.1847 SMD 2258400 -24.4651 -2.82126 -17.2328 0 -0 1.86518 PRESSURE: 2258400 -11176 -85.0121 58.5426 -85.0121 -12056.2 -34.2012 53.976 -22.5321 -13395 GPRESSURE: 2258400 652.068 -14.1888 166.236 92.4167 246.526 -205.329 58.8066 0.14876 -1236.16 PRESSAVG: 2258400 743.656 33.1935 122.289 33.1935 379.957 -68.9328 124.186 -60.5754 -1104.54 GPRESSAVG: 2258400 745.508 40.3224 119.448 34.3532 372.674 -64.0322 123.837 -54.8407 -1105.94 ENERGY: 2258400 6432.9461 12377.9913 5078.0706 239.4823 -113405.5734 1055.4281 1.1401 0.0000 35036.8080 -53183.7070 306.9707 -88220.5150 -53001.9132 308.2317 -12209.0714 -112.5215 455526.1372 6.3566 4.0806 SMD 2258500 -24.2559 -3.00675 -16.9762 0 0 -16.0329 PRESSURE: 2258500 -11199.9 318.348 488.539 318.348 -11823.8 -269.156 476.488 -259.771 -13234.1 GPRESSURE: 2258500 824.79 202.446 388.207 179.25 585.222 -339.905 516.566 -431.941 -1142.94 PRESSAVG: 2258500 752.703 28.8077 198.089 28.8077 336.638 42.4721 187.758 52.1799 -1159.91 GPRESSAVG: 2258500 747.564 18.4239 195.277 30.1946 342.834 36.5399 176.94 43.1278 -1163.85 ENERGY: 2258500 6470.4621 12332.8799 5005.4709 242.2903 -113882.3808 1563.6313 1.6786 0.0000 35068.5395 -53197.4282 307.2487 -88265.9678 -53015.5722 308.4924 -12085.9212 89.0227 454601.0983 -23.5231 -24.4833 SMD 2258600 -24.3023 -3.1473 -16.7294 0 0 -33.2532 PRESSURE: 2258600 -10960.1 108.302 437.478 108.302 -12059.9 -157.019 420.213 -154.61 -13258.6 GPRESSURE: 2258600 796.458 -25.0009 87.0173 12.8824 -73.2833 -97.6099 164.524 -5.73331 -1488.29 PRESSAVG: 2258600 697.846 54.3199 268.27 54.3199 381.655 5.70224 255.273 11.3044 -1072.78 GPRESSAVG: 2258600 707.18 55.0247 263.821 46.6699 381.455 -2.39819 264.069 14.9195 -1069.04 ENERGY: 2258600 6455.2782 12350.3210 5034.3485 237.9753 -113345.5972 1181.6158 2.3193 0.0000 34832.0010 -53251.7381 305.1763 -88083.7390 -53064.4968 307.3482 -12092.9025 -255.0369 455962.5104 2.2388 6.5314 SMD 2258700 -24.4588 -3.53004 -16.8448 0 0 -25.307 PRESSURE: 2258700 -11092.9 310.094 335.75 310.094 -11562.8 197.475 315.813 200.109 -12775.7 GPRESSURE: 2258700 888.577 220.379 135.745 169.327 575.98 107.02 43.5677 130.959 -941.978 PRESSAVG: 2258700 704.237 136.497 267.115 136.497 398.529 -23.8484 249.239 -19.8466 -1133.92 GPRESSAVG: 2258700 704.671 140.282 264.087 151.324 401.772 -14.3563 249.241 -11.805 -1130.99 ENERGY: 2258700 6370.7527 12280.6242 5009.6308 243.0079 -113533.0704 1363.9862 1.4413 0.0000 35041.4363 -53222.1910 307.0113 -88263.6273 -53040.8426 306.6808 -11810.4567 174.1930 455374.5556 -10.3850 -8.1815 SMD 2258800 -23.6581 -4.00966 -17.2235 0 -0 0.937563 PRESSURE: 2258800 -10913.3 395.048 245.78 395.048 -11563.4 -82.3872 230.466 -77.26 -12757.2 GPRESSURE: 2258800 1330.05 163.163 271.117 88.7851 925.217 -54.6804 4.44222 -60.6863 -632.626 PRESSAVG: 2258800 748.708 171.019 236.411 171.019 434.263 57.8105 219.394 60.2811 -1176.34 GPRESSAVG: 2258800 751.288 172.757 237.306 154.809 437.961 58.8351 218.906 57.7661 -1172.07 ENERGY: 2258800 6350.1595 12311.7882 5026.9251 267.3417 -113832.6103 1409.8609 1.2832 0.0000 35165.9434 -53299.3083 308.1021 -88465.2517 -53110.3014 307.2664 -11744.6388 540.8803 454909.4505 2.2109 5.7264 SMD 2258900 -23.8078 -3.819 -16.9841 0 0 -15.7655 PRESSURE: 2258900 -11333.8 229.293 667.188 229.293 -12544.3 -377.208 673.428 -373.494 -13728.2 GPRESSURE: 2258900 486.111 46.2345 612.147 131.755 -224.015 -265.655 478.36 -326.337 -1424.11 PRESSAVG: 2258900 674.516 82.1046 269.701 82.1046 465.206 -25.1949 261.891 -22.8664 -1130.6 GPRESSAVG: 2258900 677.232 70.9017 266.177 85.7379 456.802 -25.1803 257.33 -30.1095 -1129.35 ENERGY: 2258900 6386.9512 12218.6601 5066.3580 281.9438 -113191.3988 955.4923 2.0020 0.0000 35111.3489 -53168.6425 307.6238 -88279.9914 -52975.9379 307.9259 -12535.4604 -387.3382 456510.4456 3.0400 1.5598 SMD 2259000 -24.2669 -3.57317 -16.9596 0 0 -17.5349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2259000 -10622.5 43.2715 394.077 43.2715 -11293.6 -192.414 402.53 -191.158 -12708.9 GPRESSURE: 2259000 1067.91 -110.336 232.437 -90.1485 667.147 -196.076 297.395 -61.4805 -453.487 PRESSAVG: 2259000 705.361 -23.2599 150.395 -23.2599 386.779 -7.75939 159.984 -3.77948 -1064.55 GPRESSAVG: 2259000 705.161 -19.3217 156.93 -22.844 384.773 -3.63951 152.212 -1.67422 -1066.51 TIMING: 2259000 CPU: 52557.6, 0.0232321/step Wall: 52557.6, 0.0232321/step, 24.142 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2259000 6352.7714 12355.5903 4976.7175 241.4870 -113247.9029 950.0733 1.8826 0.0000 35233.7472 -53135.6335 308.6962 -88369.3807 -52946.1708 308.9151 -11541.6538 427.1892 456446.1299 9.1952 7.8086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2259000 WRITING COORDINATES TO DCD FILE AT STEP 2259000 WRITING COORDINATES TO RESTART FILE AT STEP 2259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2259000 FINISHED WRITING RESTART VELOCITIES SMD 2259100 -24.5783 -3.72063 -17.3805 0 -0 11.6411 PRESSURE: 2259100 -11638.7 11.1753 443.772 11.1753 -12183 -240.515 448.29 -241.739 -13197.3 GPRESSURE: 2259100 840.289 -5.17428 284.06 259.207 449.263 -156.291 204.166 -285.315 -909.308 PRESSAVG: 2259100 733.491 112.242 103.902 112.242 293.362 -16.7819 110.248 -18.0371 -994.935 GPRESSAVG: 2259100 734.866 108.374 97.0058 120.2 298.364 -26.1317 115.502 -6.48279 -1003.52 ENERGY: 2259100 6454.6646 12144.3481 4997.7942 261.2540 -113406.2033 1171.8138 1.6890 0.0000 35240.3893 -53134.2504 308.7544 -88374.6397 -52947.9322 308.6955 -12339.6747 126.7482 455039.7372 10.6391 9.9035 SMD 2259200 -24.9256 -3.42997 -17.7286 0 -0 35.7525 PRESSURE: 2259200 -11227.7 536.353 370.348 536.353 -12242.5 -297.285 372.304 -295.586 -13375.6 GPRESSURE: 2259200 786.916 368.272 288.797 366.686 152.41 18.7903 324.883 106.723 -1145.47 PRESSAVG: 2259200 802.356 166.508 230.347 166.508 256.2 0.418996 235.261 -0.745774 -1098.47 GPRESSAVG: 2259200 795.811 174.036 245.219 153.383 261.723 9.3872 239.377 -13.7795 -1097.95 ENERGY: 2259200 6418.0809 12300.8735 5001.7156 253.0793 -113550.7094 1220.2179 0.9894 0.0000 35259.4954 -53096.2574 308.9218 -88355.7528 -52908.6038 308.8893 -12281.9511 -68.7136 455735.7719 -13.3039 -13.4738 SMD 2259300 -25.5103 -3.90336 -17.4941 0 -0 19.3943 PRESSURE: 2259300 -11352.5 155.692 186.311 155.692 -12163.2 2.80193 194.494 -0.208005 -13718.5 GPRESSURE: 2259300 626.164 43.2321 158.875 99.426 104.076 -26.7449 -88.4575 44.1017 -1554.6 PRESSAVG: 2259300 809.279 124.521 170.284 124.521 335.956 -27.4677 174.65 -27.8299 -1130.86 GPRESSAVG: 2259300 805.225 124.215 163.376 124.603 332.58 -36.5834 179.623 -22.1413 -1135.9 ENERGY: 2259300 6477.7077 12317.7320 4913.5494 243.3525 -113547.8787 1280.0801 1.2067 0.0000 35151.6900 -53162.5603 307.9772 -88314.2502 -52975.2561 308.7271 -12411.3811 -274.7861 455894.0347 4.7903 0.6352 SMD 2259400 -26.0917 -3.77666 -17.6282 0 -0 28.6395 PRESSURE: 2259400 -11697.1 663.161 195.792 663.161 -12482.2 169.454 200.379 162.695 -13674.2 GPRESSURE: 2259400 494.219 166.307 218.298 344.549 -56.2985 164.694 41.244 -61.2458 -1255.46 PRESSAVG: 2259400 871.284 232.904 185.594 232.904 199.45 20.8559 194.197 16.7479 -1158.64 GPRESSAVG: 2259400 875.363 225.968 188.872 236.256 201.625 28.2568 180.747 9.82784 -1144.66 ENERGY: 2259400 6474.7868 12268.4984 5002.8761 253.5029 -113347.7913 1162.9122 1.5928 0.0000 35010.3029 -53173.3191 306.7385 -88183.6220 -52986.4928 308.0283 -12617.8366 -272.5146 456272.7780 -29.3007 -22.5587 SMD 2259500 -25.8122 -4.1256 -17.6581 0 -0 30.6456 PRESSURE: 2259500 -10884.5 366.789 115.735 366.789 -11718.8 -52.3791 119.359 -59.5878 -12844.2 GPRESSURE: 2259500 986.009 215.807 159.737 125.368 734.344 -116.508 210.058 -118.387 -745.292 PRESSAVG: 2259500 819.341 128.625 71.4571 128.625 461.601 46.2477 77.4685 41.7651 -1221.55 GPRESSAVG: 2259500 822.201 138.622 70.9555 126.162 454.987 40.1391 87.5444 44.1971 -1229.89 ENERGY: 2259500 6377.0170 12243.0019 5014.8504 251.7072 -113445.5501 1424.4797 3.5961 0.0000 35100.0600 -53030.8379 307.5249 -88130.8979 -52849.8693 308.2725 -11815.8259 325.0206 455048.2868 19.7983 15.7666 SMD 2259600 -25.7 -4.57995 -17.2389 0 -0 1.44968 PRESSURE: 2259600 -11243.9 345.801 -323.435 345.801 -11649.3 117.16 -318.244 107.337 -13386.6 GPRESSURE: 2259600 674.763 62.8415 42.0847 178.614 674.498 -106.399 6.7411 -203.008 -997.802 PRESSAVG: 2259600 740.525 -18.0423 -36.1167 -18.0423 293.854 -34.5936 -30.8978 -41.8231 -1083.06 GPRESSAVG: 2259600 737.705 -13.3259 -40.9422 -20.3505 293.741 -35.244 -32.2163 -31.0095 -1084.75 ENERGY: 2259600 6443.8984 12363.7711 5025.7036 261.0145 -113231.4655 1140.7082 2.9905 0.0000 34937.6124 -53055.7668 306.1016 -87993.3791 -52867.7697 308.5436 -12093.2545 117.1533 455469.0134 -16.2257 -17.7679 SMD 2259700 -25.4331 -4.53655 -16.2623 0 0 -66.4713 PRESSURE: 2259700 -11996.7 210.781 253.459 210.781 -12214.5 206.488 262.966 197.412 -13827.8 GPRESSURE: 2259700 -78.8049 2.34496 265.441 18.2855 192.014 126.576 214.006 146.242 -1460.54 PRESSAVG: 2259700 694.227 118.852 -29.0475 118.852 425.522 27.5348 -21.4853 18.2613 -1098.57 GPRESSAVG: 2259700 696.155 112.801 -27.9494 122.253 430.284 21.8419 -13.7023 5.79778 -1091.04 ENERGY: 2259700 6455.1230 12347.4961 5076.1564 246.7376 -113408.9718 1097.2956 1.4481 0.0000 35194.4749 -52990.2401 308.3521 -88184.7150 -52799.6934 309.0489 -12679.6704 -449.1112 455545.2207 7.0591 11.8010 SMD 2259800 -25.5355 -4.30593 -16.0276 0 0 -82.8491 PRESSURE: 2259800 -10829.2 -25.9288 -259.048 -25.9288 -11300.1 17.461 -254.712 4.83862 -13361.1 GPRESSURE: 2259800 1109.88 -196.528 -65.1795 -11.412 801.075 -49.8345 -109.874 100.711 -943.568 PRESSAVG: 2259800 739.249 100.808 10.1031 100.808 507.922 -41.7413 20.2762 -52.7728 -1272.87 GPRESSAVG: 2259800 735.934 109.149 7.63067 102.281 502.828 -37.4186 14.0723 -45.576 -1274.97 ENERGY: 2259800 6355.8355 12421.9766 5067.1295 259.0011 -113551.4497 1373.7488 1.0061 0.0000 35103.7751 -52968.9769 307.5574 -88072.7520 -52783.1263 309.3093 -11830.1150 322.4607 455175.1427 -8.5662 -12.0687 SMD 2259900 -25.6421 -4.30483 -16.7542 0 0 -32.4338 PRESSURE: 2259900 -11258 94.2929 -16.2311 94.2929 -11752.1 -227.042 -20.5156 -244.77 -13493.9 GPRESSURE: 2259900 978.494 -121.754 89.6262 -206.946 569.658 -296.183 36.1633 -191.487 -1054.74 PRESSAVG: 2259900 697.203 96.8593 27.043 96.8593 445.254 -38.2988 25.5383 -53.1435 -1122.77 GPRESSAVG: 2259900 704.497 86.9894 24.1843 83.0766 440.634 -35.2397 19.1123 -59.2127 -1129.06 ENERGY: 2259900 6463.3449 12190.0494 4984.1019 258.2320 -113542.3202 1265.8121 1.4699 0.0000 35334.2153 -53045.0947 309.5764 -88379.3100 -52866.1066 309.8219 -12168.0050 164.4691 455408.1985 6.5629 5.3562 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2260000 -25.9874 -4.31001 -17.1859 0 0 -2.511 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2260000 -11380.5 677.785 38.0003 677.785 -12411.4 -11.2402 27.9109 -19.6281 -13562.2 GPRESSURE: 2260000 636.502 547.655 -41.3687 299.287 131.038 -121.465 30.8182 74.8549 -1368.49 PRESSAVG: 2260000 738.921 104.908 33.4658 104.908 418.046 -107.695 29.4556 -115.868 -1034.85 GPRESSAVG: 2260000 733.482 107.143 41.5778 114.638 423.532 -114.614 28.7465 -106.021 -1029.62 TIMING: 2260000 CPU: 52580.8, 0.0231974/step Wall: 52580.8, 0.0231974/step, 24.0995 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260000 6518.5225 12228.7055 5016.5080 243.5543 -113647.9313 1340.6879 1.5700 0.0000 35221.1444 -53077.2386 308.5858 -88298.3830 -52888.5414 310.0446 -12451.3989 -200.3180 455727.3283 40.7046 42.4641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2260000 WRITING COORDINATES TO DCD FILE AT STEP 2260000 WRITING COORDINATES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART VELOCITIES SMD 2260100 -26.3239 -4.77619 -17.1876 0 0 -2.45938 PRESSURE: 2260100 -11253.5 353.66 213.265 353.66 -11984.2 -95.4821 214.451 -93.5654 -13241.8 GPRESSURE: 2260100 883.014 237.459 -150.609 230.372 322.473 -178.122 64.0789 39.7542 -925.532 PRESSAVG: 2260100 693.992 152.786 -14.3994 152.786 459.88 15.2061 -11.4786 12.977 -1220.19 GPRESSAVG: 2260100 686.006 155.536 -22.1632 159.423 464.339 34.912 -1.53456 0.457646 -1220.24 ENERGY: 2260100 6487.3089 12171.8011 5023.1092 254.4635 -113420.8655 1166.0715 2.0032 0.0000 35194.3401 -53121.7681 308.3509 -88316.1082 -52940.0710 309.4288 -12159.8534 93.3180 454753.0156 -22.1063 -23.2982 SMD 2260200 -26.1173 -5.04331 -17.1561 0 0 -4.71763 PRESSURE: 2260200 -11366 -21.0203 498.065 -21.0203 -12054.2 29.7567 499.333 21.0279 -14010.7 GPRESSURE: 2260200 726.304 125.359 370.264 81.9024 102.354 -124.199 426.61 52.0929 -1297.54 PRESSAVG: 2260200 651.621 93.0319 -21.3643 93.0319 474.694 18.3482 -21.0668 13.6786 -1074.07 GPRESSAVG: 2260200 662.296 92.247 -11.0155 87.222 469.997 11 -29.9847 18.7016 -1076.9 ENERGY: 2260200 6449.7767 12234.7955 5025.6179 265.3350 -113395.6071 1199.2406 2.5258 0.0000 35102.2849 -53116.0307 307.5444 -88218.3156 -52933.4465 309.5003 -12476.9822 -156.2927 455232.2647 17.4155 18.4652 LDB: ============= START OF LOAD BALANCING ============== 52629.8 LDB: ============== END OF LOAD BALANCING =============== 52629.8 SMD 2260300 -26.2529 -5.28693 -16.8963 0 0 -22.8386 PRESSURE: 2260300 -11593 22.5185 46.1467 22.5185 -12086.7 75.2773 41.4159 73.0223 -13537.2 GPRESSURE: 2260300 425.072 -62.6855 138.759 152.903 66.1836 -98.519 99.266 219.853 -1094.66 PRESSAVG: 2260300 583.004 114.609 85.9506 114.609 398.013 18.5241 84.2449 14.6041 -1017.66 GPRESSAVG: 2260300 579.324 111.881 76.0505 124.517 400.053 1.86708 100.506 21.5572 -1014.68 ENERGY: 2260300 6529.9312 12405.5453 5037.2292 265.6732 -113668.8996 1174.1862 1.4250 0.0000 35178.6848 -53076.2247 308.2138 -88254.9095 -52884.6664 309.0081 -12405.6213 -201.1340 454902.6296 -12.2140 -11.7688 LDB: ============= START OF LOAD BALANCING ============== 52632.1 LDB: TIME 52632.1 LOAD: AVG 1.54592 MAX 1.60266 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2632 LDB: TIME 52632.1 LOAD: AVG 1.54592 MAX 1.60266 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2632 LDB: ============== END OF LOAD BALANCING =============== 52632.1 SMD 2260400 -26.3468 -5.32068 -17.3575 0 -0 9.13398 PRESSURE: 2260400 -11353.6 -70.3493 -133.923 -70.3493 -11819.8 -99.3566 -144.043 -99.9585 -13913 GPRESSURE: 2260400 820.363 40.5116 -54.3619 -73.7743 231.687 161.681 112.324 -68.2252 -1360.47 PRESSAVG: 2260400 709.913 12.9663 117.45 12.9663 432.646 69.3759 114.557 65.7636 -1095.82 GPRESSAVG: 2260400 706.162 15.5907 126.687 5.66847 427.762 82.6404 104.214 55.6291 -1092.53 ENERGY: 2260400 6415.5255 12300.8387 5061.3468 266.4199 -113623.1225 1123.8978 1.3310 0.0000 35392.4915 -53061.2713 310.0870 -88453.7628 -52875.2356 309.8494 -12362.1529 -102.8062 456212.4238 15.5807 13.7995 SMD 2260500 -26.2814 -5.36332 -17.0653 0 0 -11.2376 PRESSURE: 2260500 -11537.7 -22.1625 51.2667 -22.1625 -11200 -44.9695 53.7665 -44.2247 -13050.1 GPRESSURE: 2260500 921.085 -4.441 -122.867 -8.32462 941.444 -31.1115 -0.36731 82.3946 -581.152 PRESSAVG: 2260500 675.852 -67.0907 64.596 -67.0907 413.461 9.74452 57.2784 9.91706 -1131.84 GPRESSAVG: 2260500 683.927 -73.116 53.1505 -62.0314 415.666 4.42279 67.4314 21.4829 -1139.47 ENERGY: 2260500 6487.4688 12182.4658 5042.8299 243.9683 -113750.4104 1534.3840 1.4832 0.0000 35280.7092 -52977.1012 309.1076 -88257.8105 -52788.7046 309.6199 -11929.2289 427.1255 455435.0760 -14.1759 -13.2925 SMD 2260600 -26.2841 -5.57637 -16.9454 0 0 -19.6319 PRESSURE: 2260600 -11351.1 69.4452 305.676 69.4452 -11935.7 251.559 310.723 244.51 -13296.7 GPRESSURE: 2260600 928.786 -94.7003 197.818 53.0895 326.341 83.9456 298.969 92.2823 -1214.57 PRESSAVG: 2260600 750.515 -29.774 100.643 -29.774 438.315 0.287884 104.381 -3.01387 -1224.46 GPRESSAVG: 2260600 751.321 -28.1119 109.561 -36.0211 436.982 7.14265 98.6179 3.46205 -1221.2 ENERGY: 2260600 6384.1543 12309.6111 5015.2338 240.9647 -113476.7492 1368.9075 1.5973 0.0000 35152.8089 -53003.4716 307.9870 -88156.2805 -52821.0183 309.1418 -12194.5028 13.5183 456594.5722 -11.8759 -10.9645 SMD 2260700 -26.1233 -5.74988 -17.1886 0 0 -2.80912 PRESSURE: 2260700 -11080.4 -23.8724 -134.107 -23.8724 -11697.8 358.463 -143.968 343.159 -12417.7 GPRESSURE: 2260700 1145.1 -84.2015 -30.4074 -77.9357 689.986 23.2582 170.416 144.433 -471.677 PRESSAVG: 2260700 654.442 -154.639 58.1989 -154.639 245.89 145.116 53.3384 134.709 -897.229 GPRESSAVG: 2260700 656.929 -158.298 56.9317 -157.021 242.293 142.247 49.8662 125.334 -897.114 ENERGY: 2260700 6391.7700 12355.7903 5065.5291 254.8050 -113637.4046 1392.1265 2.0604 0.0000 35195.6140 -52979.7094 308.3621 -88175.3234 -52793.2168 309.1483 -11731.9583 454.4697 455497.7419 1.0342 0.7027 SMD 2260800 -26.2516 -5.96625 -17.391 0 -0 11.1883 PRESSURE: 2260800 -11014.9 39.4608 505.745 39.4608 -11927.4 409.175 495.586 396.506 -13452.5 GPRESSURE: 2260800 719.261 210.163 284.601 -34.9506 243.832 334.772 231.758 331.599 -1516.43 PRESSAVG: 2260800 709.923 -129.134 194.166 -129.134 397.159 169.408 181.747 157.164 -1076.72 GPRESSAVG: 2260800 709.25 -115.31 198.067 -125.433 402.237 184.219 176.537 147.36 -1080.5 ENERGY: 2260800 6466.2794 12287.8445 5023.0750 243.6073 -113242.3749 1209.6700 1.4794 0.0000 35089.4541 -52920.9652 307.4320 -88010.4193 -52732.3648 309.1860 -12131.6034 -184.4464 457380.1146 10.1189 10.3284 SMD 2260900 -26.2836 -5.8901 -17.4854 0 -0 17.6763 PRESSURE: 2260900 -11645.2 324.538 244.543 324.538 -11706 -35.6392 233.706 -47.3719 -13782.3 GPRESSURE: 2260900 398.815 342.751 163.627 285.687 307.037 -31.2335 67.4228 67.565 -1689.73 PRESSAVG: 2260900 698.578 24.5317 168.435 24.5317 438.253 162.276 156.597 150.46 -1127.58 GPRESSAVG: 2260900 688.606 11.3582 160.84 27.5513 435.843 142.51 162.903 150.986 -1115.35 ENERGY: 2260900 6484.8882 12341.7578 4999.0580 248.3059 -113299.7455 1156.8364 1.9963 0.0000 35254.8000 -52812.1027 308.8806 -88066.9027 -52623.7693 309.3707 -12377.8233 -327.9581 456643.2399 3.0824 3.0337 SMD 2261000 -26.3549 -5.47054 -17.6449 0 -0 28.6859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2261000 -11344.3 148.358 643.831 148.358 -11620.9 -168.66 640.048 -173.186 -13712 GPRESSURE: 2261000 1074.71 179.764 316.552 -15.8195 552.681 -154.51 455.451 -41.602 -1290.85 PRESSAVG: 2261000 717.271 28.5066 177.641 28.5066 453.158 10.889 173.96 5.47363 -1163.99 GPRESSAVG: 2261000 723.628 32.5674 181.809 22.5885 459.989 14.2337 161.41 19.4599 -1167.08 TIMING: 2261000 CPU: 52604, 0.0232432/step Wall: 52604, 0.0232432/step, 24.1406 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2261000 6422.8680 12311.4515 5038.3481 238.3041 -113796.3914 1457.7040 1.9475 0.0000 35570.3905 -52755.3777 311.6456 -88325.7682 -52564.3047 309.9600 -12225.7209 112.1806 455935.6331 2.1461 5.5115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2261000 WRITING COORDINATES TO DCD FILE AT STEP 2261000 WRITING COORDINATES TO RESTART FILE AT STEP 2261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2261000 FINISHED WRITING RESTART VELOCITIES SMD 2261100 -26.2966 -5.06413 -17.6705 0 -0 30.3979 PRESSURE: 2261100 -11073.7 -72.5392 36.9998 -72.5392 -11744.4 -17.9644 26.2654 -29.2806 -13723.7 GPRESSURE: 2261100 1193.21 -183.344 34.9694 -178.188 599.903 148.395 -20.7003 108.924 -1050.37 PRESSAVG: 2261100 766.247 -7.87219 186.052 -7.87219 412.158 139.016 179.402 131.373 -1118.2 GPRESSAVG: 2261100 766.585 -1.39138 191.349 2.88845 417.599 148.119 191.575 118.017 -1119.8 ENERGY: 2261100 6461.9016 12352.3175 5082.0509 242.7447 -113466.1254 1332.7265 2.8408 0.0000 35236.2535 -52755.2898 308.7181 -87991.5433 -52571.6808 310.7115 -12180.5843 247.5827 455904.0356 20.0685 21.4619 SMD 2261200 -26.0624 -4.44123 -17.7688 0 -0 37.1602 PRESSURE: 2261200 -11902.7 149.42 540.329 149.42 -11992 49.6338 532.581 47.234 -13739.3 GPRESSURE: 2261200 637.257 20.814 380.433 195.066 492.816 111.129 476.861 90.6459 -1186.86 PRESSAVG: 2261200 725.194 -34.4872 178.508 -34.4872 390.644 78.0973 170.234 71.1931 -1082.82 GPRESSAVG: 2261200 723.593 -48.5146 171.041 -35.9614 383.933 77.2871 170.002 67.3545 -1088.02 ENERGY: 2261200 6423.4272 12430.8023 5108.4933 252.1657 -113508.7535 1137.2143 1.2481 0.0000 35377.0190 -52778.3836 309.9514 -88155.4025 -52592.5483 310.2183 -12544.6443 -18.9276 455833.3599 11.0070 6.5021 SMD 2261300 -26.1294 -3.85731 -17.5956 0 -0 25.0554 PRESSURE: 2261300 -12169.7 -33.6754 44.3642 -33.6754 -12375 247.191 33.71 253.28 -13757.8 GPRESSURE: 2261300 56.0766 -62.4392 268.859 47.8063 146.205 135.6 18.3774 153.105 -1428.97 PRESSAVG: 2261300 693.847 12.687 213.852 12.687 423.556 19.0519 204.216 17.5067 -1123.6 GPRESSAVG: 2261300 694.235 21.5402 215.183 6.6677 419.94 10.7207 205.552 21.4315 -1125.81 ENERGY: 2261300 6508.0800 12298.8928 5054.2580 245.9805 -113173.7494 963.2548 1.2298 0.0000 35338.1646 -52763.8889 309.6110 -88102.0535 -52574.8748 310.1744 -12767.4825 -408.8957 455799.0694 -2.0658 -3.8775 SMD 2261400 -26.149 -3.90645 -17.2577 0 -0 1.50934 PRESSURE: 2261400 -11276.8 -328.425 384.033 -328.425 -12082.3 241.377 385.219 250.247 -13331.8 GPRESSURE: 2261400 720.613 -317.783 210.939 -208.713 216.728 174.402 302.347 -102.81 -1364.42 PRESSAVG: 2261400 771.377 16.5056 100.325 16.5056 394.805 128.802 108.542 133.666 -1191.53 GPRESSAVG: 2261400 766.863 16.794 87.0687 22.3887 392.753 133.079 103.781 127.968 -1193.01 ENERGY: 2261400 6450.9288 12442.9571 5006.0239 253.8240 -113361.6244 1088.8389 0.4886 0.0000 35256.8017 -52861.7614 308.8982 -88118.5631 -52678.3974 310.3039 -12230.3076 -142.3581 455636.6937 -8.4497 -11.1299 SMD 2261500 -25.8464 -4.04457 -17.3236 0 -0 6.0201 PRESSURE: 2261500 -11376.2 181.111 359.602 181.111 -11009.8 97.7647 342.654 111.698 -12619 GPRESSURE: 2261500 764.094 -147.733 294.943 66.6732 919.908 -198.243 148.672 -10.3433 -502.155 PRESSAVG: 2261500 737.912 -0.177498 165.284 -0.177498 452.732 71.2296 157.557 80.9051 -1239.22 GPRESSAVG: 2261500 734.922 -10.7855 168.397 -16.0812 453.802 70.7808 163.903 95.177 -1229.88 ENERGY: 2261500 6366.1001 12395.2885 5118.8213 283.2499 -113921.8799 1557.6935 1.0629 0.0000 35334.7473 -52864.9165 309.5811 -88199.6639 -52678.6667 310.0863 -11668.3566 393.9491 453690.6918 -16.1913 -13.7201 SMD 2261600 -26.2235 -3.66316 -17.3716 0 -0 9.2802 PRESSURE: 2261600 -11180.8 63.3663 447.073 63.3663 -11476 303.908 460.745 302.933 -13494.1 GPRESSURE: 2261600 999.644 14.7096 425.758 82.1439 664.852 136.459 385.98 178.148 -1031.24 PRESSAVG: 2261600 795.149 -74.0682 185.274 -74.0682 338.686 118.098 178.732 126.016 -1125.74 GPRESSAVG: 2261600 796.25 -75.0666 192.799 -59.4837 345.519 118.122 171.491 129.481 -1129.03 ENERGY: 2261600 6419.1689 12260.7788 5012.3019 278.5884 -113531.3594 1154.6836 0.8493 0.0000 35496.2416 -52908.7470 310.9960 -88404.9886 -52717.4821 310.5205 -12050.2795 211.0852 454049.1034 2.6966 4.2479 SMD 2261700 -25.6752 -3.29223 -17.5285 0 -0 20.1146 PRESSURE: 2261700 -12086.5 97.4077 234.104 97.4077 -11466 -480.867 217.317 -475.274 -13089.6 GPRESSURE: 2261700 283.957 179.3 -34.482 91.158 714.645 -353.617 27.6445 -257.434 -691.002 PRESSAVG: 2261700 719.05 -49.2507 47.1825 -49.2507 470.022 -46.3715 41.4985 -39.4625 -1190.57 GPRESSAVG: 2261700 726.399 -46.0338 50.2094 -43.5639 467.776 -44.7231 36.9896 -42.2474 -1190.46 ENERGY: 2261700 6349.8471 12458.4882 5056.4982 256.5597 -113518.0106 1396.1780 1.5271 0.0000 35112.1407 -52886.7716 307.6307 -87998.9123 -52699.3972 310.5768 -12214.0216 102.5333 454296.2544 -0.4992 1.2373 SMD 2261800 -25.484 -3.39814 -17.2488 0 -0 0.609677 PRESSURE: 2261800 -11565.7 20.5583 21.0267 20.5583 -11865.4 -158.972 7.50541 -151.887 -13268.5 GPRESSURE: 2261800 573.031 19.5581 -153.805 64.4379 805.453 -87.7022 -75.3882 -67.5621 -1027.99 PRESSAVG: 2261800 628.296 94.2261 165.089 94.2261 455.081 71.2262 145.836 80.1321 -1138.59 GPRESSAVG: 2261800 630.793 92.7165 160.677 89.5982 452.973 60.317 153.899 76.2108 -1145.64 ENERGY: 2261800 6467.3078 12423.1327 5030.3288 240.4476 -113375.7053 1214.2481 1.4010 0.0000 35120.2163 -52878.6230 307.7015 -87998.8393 -52687.5808 309.9359 -12233.2216 116.8327 455095.4026 -18.4049 -20.6237 SMD 2261900 -25.4288 -3.47291 -17.2172 0 0 -1.6534 PRESSURE: 2261900 -11817.5 9.52217 124.888 9.52217 -12511.4 74.7426 104.101 82.2719 -13637.2 GPRESSURE: 2261900 493.552 103.026 44.0325 157.179 260.455 90.3329 65.4182 316.772 -1433.53 PRESSAVG: 2261900 786.822 -5.83029 73.0983 -5.83029 520.778 78.209 53.9796 84.3973 -1235.94 GPRESSAVG: 2261900 783.637 -1.81245 85.4929 -24.2875 516.327 86.395 48.9156 80.4895 -1222.29 ENERGY: 2261900 6399.9435 12321.3069 5021.3577 248.0063 -113546.5211 1242.7122 1.3242 0.0000 35407.3372 -52904.5330 310.2171 -88311.8702 -52718.1083 311.1331 -12655.4010 -226.5082 455168.5505 23.8862 25.8908 SMD 2262000 -25.4685 -3.73582 -17.0647 0 0 -12.3153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2262000 -11118.5 -245.29 -113.788 -245.29 -12083.7 69.4809 -115.169 73.2021 -12998.6 GPRESSURE: 2262000 868.054 -102.777 -61.489 -181.189 488.729 -65.1164 -186.684 150.227 -1136.92 PRESSAVG: 2262000 678.901 28.8612 142.142 28.8612 378.149 88.0724 129.461 95.1368 -1062.06 GPRESSAVG: 2262000 686.135 23.938 138.464 40.2685 374.713 89.225 126.705 99.74 -1068.65 TIMING: 2262000 CPU: 52627.2, 0.02314/step Wall: 52627.2, 0.02314/step, 24.027 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2262000 6407.1219 12423.7113 5046.5182 243.8276 -113526.6073 1289.3978 0.7031 0.0000 35156.0709 -52959.2565 308.0156 -88115.3274 -52773.8252 310.3672 -12066.9353 73.2892 455022.2723 -1.6695 -2.6018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2262000 WRITING COORDINATES TO DCD FILE AT STEP 2262000 WRITING COORDINATES TO RESTART FILE AT STEP 2262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2262000 FINISHED WRITING RESTART VELOCITIES SMD 2262100 -25.4275 -3.67219 -17.1452 0 0 -6.79544 PRESSURE: 2262100 -10990.7 295.076 192.882 295.076 -12204.4 159.305 196.655 164.317 -13107.6 GPRESSURE: 2262100 1007.21 160.343 293.143 176.799 417.79 -144.673 167.101 -46.643 -1170.82 PRESSAVG: 2262100 683.916 2.01573 168.492 2.01573 418.801 -24.6074 169.39 -17.0066 -1087.02 GPRESSAVG: 2262100 686.621 14.9462 164.798 -6.37461 416.966 -25.3118 181.109 -36.3389 -1094.02 ENERGY: 2262100 6449.0006 12209.4202 5031.4155 252.0717 -113566.0509 1280.9465 1.2581 0.0000 35300.1069 -53041.8313 309.2776 -88341.9382 -52854.8632 309.9113 -12100.8985 84.7284 454994.6878 5.2333 3.1877 SMD 2262200 -25.7062 -3.50143 -17.0485 0 0 -13.5833 PRESSURE: 2262200 -11557.3 183.516 -21.0203 183.516 -11653.8 500.587 -13.5781 505.059 -13539 GPRESSURE: 2262200 491.961 21.8282 106.598 -42.1311 622.285 234.132 158.106 89.947 -1328.71 PRESSAVG: 2262200 669.115 11.5287 143.366 11.5287 421.394 60.6933 152.122 63.5098 -1021.81 GPRESSAVG: 2262200 667.066 7.79738 132.919 38.4255 432.411 62.6528 147.514 74.2971 -1019.01 ENERGY: 2262200 6453.8233 12286.8301 5050.5232 253.5753 -113670.5770 1280.7850 2.1294 0.0000 35372.9571 -52969.9537 309.9159 -88342.9108 -52784.9158 310.1480 -12250.0383 -71.4882 454370.4549 22.8989 26.8223 SMD 2262300 -25.8302 -3.23156 -17.3998 0 -0 10.7585 PRESSURE: 2262300 -11243 -17.4124 -91.4806 -17.4124 -11490.3 -6.78905 -86.9843 -3.02395 -12887.9 GPRESSURE: 2262300 918.732 71.6523 -26.6624 -38.6728 926.382 -179.921 -48.4531 -126.077 -922.532 PRESSAVG: 2262300 687.119 47.4432 156.765 47.4432 461.006 139.781 163.695 146.267 -1152.08 GPRESSAVG: 2262300 681.13 48.4463 161.351 25.222 462.577 143.977 162.018 149.153 -1151.69 ENERGY: 2262300 6456.8303 12261.7772 5008.4523 237.1289 -113651.5732 1403.0189 1.3041 0.0000 35274.0703 -53008.9911 309.0495 -88283.0615 -52825.8537 309.4428 -11873.7459 307.5272 454332.1798 -1.3192 -2.6604 SMD 2262400 -25.8546 -2.73433 -17.8117 0 -0 39.3045 PRESSURE: 2262400 -11702 -202.981 266.395 -202.981 -12132.5 -217.11 273.372 -225.424 -13697.5 GPRESSURE: 2262400 668.199 -70.0592 137.852 21.4681 160.749 -216.094 264.096 -248.095 -1286.82 PRESSAVG: 2262400 765.36 5.90361 120.086 5.90361 465.385 -7.94887 121.401 -7.97507 -1136.49 GPRESSAVG: 2262400 765.701 -0.221994 121.079 10.0204 460.55 -6.43803 125.071 -3.70634 -1123.9 ENERGY: 2262400 6481.0422 12178.5216 5017.1397 256.7599 -113504.6530 1173.9724 0.7249 0.0000 35259.9221 -53136.5702 308.9255 -88396.4923 -52954.1377 309.4051 -12510.6749 -152.6236 454007.9211 31.4182 34.1181 SMD 2262500 -25.7191 -2.92356 -17.5679 0 -0 22.2991 PRESSURE: 2262500 -11312.6 -235.083 319.167 -235.083 -11591.5 10.1909 315.377 16.8569 -13486 GPRESSURE: 2262500 972.05 -51.5487 69.4401 -190.958 657.428 145.129 240.977 165.506 -783.806 PRESSAVG: 2262500 664.661 21.0495 4.57593 21.0495 424.969 -52.8983 12.8493 -54.5634 -1163.19 GPRESSAVG: 2262500 667.569 22.8601 4.62355 15.7031 426.271 -56.6082 10.1254 -58.9737 -1172.2 ENERGY: 2262500 6485.3312 12386.8059 5019.1152 237.1653 -113794.0504 1537.6317 1.6836 0.0000 34963.2801 -53163.0373 306.3265 -88126.3175 -52975.7433 308.8528 -12130.0601 281.8909 452908.9640 -24.5211 -26.1191 SMD 2262600 -25.4705 -3.12784 -17.3145 0 -0 4.62314 PRESSURE: 2262600 -12011 40.5861 505.586 40.5861 -12383.8 378.396 497.14 383.591 -13831.7 GPRESSURE: 2262600 266.888 -125.941 223.604 126.453 -44.5289 207.026 343.514 415.281 -1286.71 PRESSAVG: 2262600 777.344 -27.335 240.633 -27.335 463.23 153.903 234.703 159.002 -1135.77 GPRESSAVG: 2262600 774.158 -30.2562 242.526 -21.9068 467.488 149.501 224.281 158.041 -1133.44 ENERGY: 2262600 6491.1230 12279.5649 5054.8553 273.8358 -113258.1162 808.3180 1.4436 0.0000 35192.1302 -53156.8455 308.3316 -88348.9757 -52976.3352 308.8340 -12742.1851 -354.7842 454917.0029 34.9334 36.0703 SMD 2262700 -25.4309 -3.43592 -17.4364 0 -0 13.0235 PRESSURE: 2262700 -11768.9 66.0316 173.505 66.0316 -12006.7 291.808 163.853 289.431 -13185.8 GPRESSURE: 2262700 651.633 -97.9573 206.097 -78.2886 539.586 129.929 164.617 83.6824 -1057.02 PRESSAVG: 2262700 620.876 -34.7648 110.235 -34.7648 488.777 96.1796 100.876 97.7964 -1170.85 GPRESSAVG: 2262700 619.522 -36.093 124.962 -37.6968 483.504 93.6058 112.488 91.0216 -1181.36 ENERGY: 2262700 6522.9916 12307.0769 4941.8158 264.5086 -113725.7822 1243.9943 2.2601 0.0000 35286.3210 -53156.8140 309.1568 -88443.1350 -52979.6684 308.6190 -12320.4736 44.7326 454555.3049 -20.3984 -26.1116 SMD 2262800 -25.7306 -3.21315 -17.4097 0 -0 11.0968 PRESSURE: 2262800 -11678.7 -315.047 210.105 -315.047 -11375.9 54.9296 201.823 51.7236 -13238 GPRESSURE: 2262800 883.196 -58.8969 247.15 -136.268 842.704 59.5184 31.1521 180 -1155.75 PRESSAVG: 2262800 683.391 -54.0984 146.744 -54.0984 461.797 110.259 136.136 106.764 -1154.72 GPRESSAVG: 2262800 679.382 -50.539 134.668 -51.0541 462.586 112.984 133.629 119.53 -1150.67 ENERGY: 2262800 6374.0074 12344.3855 4993.9047 237.8368 -113718.4862 1262.3104 2.9376 0.0000 35242.0537 -53261.0502 308.7690 -88503.1039 -53072.3341 309.4361 -12097.5249 190.0488 454590.3715 -3.1758 -2.9006 SMD 2262900 -26.0309 -3.15143 -17.7616 0 -0 35.4768 PRESSURE: 2262900 -11361.3 -314.938 -170.879 -314.938 -11557.2 291.025 -170.116 284.164 -12928.7 GPRESSURE: 2262900 823.797 -276.661 -118.057 -277.907 753.09 387.147 -82.5148 331.956 -986.584 PRESSAVG: 2262900 641.985 -80.393 116.567 -80.393 535.854 11.6224 117.394 3.81851 -1239.77 GPRESSAVG: 2262900 644.635 -78.1208 109.727 -86.0622 534.768 13.4831 120.895 6.61974 -1241.12 ENERGY: 2262900 6473.9843 12268.4056 5008.5644 253.5038 -113461.6164 1085.2589 2.1235 0.0000 35145.2088 -53224.5671 307.9205 -88369.7759 -53041.2442 308.5631 -11949.0805 196.7676 455259.3466 -20.6427 -20.5715 SMD 2263000 -25.8698 -3.08722 -17.2569 0 -0 0.337991 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2263000 -11671.9 19.8925 -75.7337 19.8925 -12103 484.608 -80.375 487.211 -13174.1 GPRESSURE: 2263000 547.728 -34.3909 -15.3193 -132.159 367.84 340.943 116.036 492.11 -1046.72 PRESSAVG: 2263000 684.039 -33.9455 46.8399 -33.9455 543.152 151.802 44.1437 149.012 -1177.72 GPRESSAVG: 2263000 691.27 -40.0965 50.1385 -25.1213 542.48 147.564 40.4599 138.709 -1176.74 TIMING: 2263000 CPU: 52650.3, 0.0231819/step Wall: 52650.3, 0.0231819/step, 24.0641 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2263000 6479.9523 12387.7339 4989.7477 246.4129 -113993.5565 1434.2165 1.9830 0.0000 35217.6973 -53235.8130 308.5556 -88453.5103 -53047.2376 308.7570 -12316.3115 -43.7169 454096.6109 16.4888 19.0038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2263000 WRITING COORDINATES TO DCD FILE AT STEP 2263000 WRITING COORDINATES TO RESTART FILE AT STEP 2263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2263000 FINISHED WRITING RESTART VELOCITIES SMD 2263100 -25.2304 -3.01201 -17.2346 0 0 -1.27495 PRESSURE: 2263100 -11763.4 87.8447 144.696 87.8447 -11423 230.584 141.117 239.123 -13536.2 GPRESSURE: 2263100 564.41 123.972 236.481 24.6153 552.001 64.8683 15.2937 337.207 -1357.13 PRESSAVG: 2263100 610.939 -58.0077 128.829 -58.0077 720.609 177.535 128.341 182.128 -1265.05 GPRESSAVG: 2263100 610.507 -48.2043 133.894 -69.9685 718.747 196.08 126.69 174.99 -1253.56 ENERGY: 2263100 6435.0660 12354.6907 5052.1449 226.7748 -113503.4784 1174.7498 1.7960 0.0000 35116.2545 -53142.0017 307.6668 -88258.2562 -52954.5539 309.4136 -12240.8588 -80.2396 454950.9566 22.1648 25.2299 SMD 2263200 -24.7579 -2.83577 -17.2967 0 -0 2.96735 PRESSURE: 2263200 -11905.5 211.608 564.736 211.608 -11363.1 332.159 558.335 327.582 -12821 GPRESSURE: 2263200 480.462 171.28 399.709 163.456 954.314 263.438 263.083 268.874 -656.201 PRESSAVG: 2263200 626.084 -78.8143 28.7627 -78.8143 621.159 178.635 21.3588 180.578 -1211.54 GPRESSAVG: 2263200 630.346 -83.0973 25.2409 -67.4285 624.931 164.579 23.7205 192.559 -1220.82 ENERGY: 2263200 6434.4202 12213.7663 5005.2678 239.7380 -113840.5095 1472.0428 1.4838 0.0000 35361.6329 -53112.1578 309.8166 -88473.7907 -52924.9251 309.5328 -12029.8720 259.5250 454348.9543 11.9014 11.4867 SMD 2263300 -24.7339 -2.72659 -16.9846 0 0 -18.7868 PRESSURE: 2263300 -12043.4 -19.6434 219.517 -19.6434 -12312.3 124.722 221.607 108.662 -13500.5 GPRESSURE: 2263300 318.643 176.885 170.539 -8.50226 166.998 200.26 116.35 132.886 -1465.14 PRESSAVG: 2263300 589.122 3.08534 35.7251 3.08534 501.254 192.3 34.0924 181.62 -1112.29 GPRESSAVG: 2263300 585.379 -2.93616 34.0089 3.42454 503.441 180.685 34.3514 171.86 -1111.59 ENERGY: 2263300 6503.9704 12243.8403 5039.8911 259.3532 -113367.0853 1049.7539 1.6260 0.0000 35204.0401 -53064.6103 308.4359 -88268.6504 -52876.0141 309.9626 -12618.7452 -326.4984 456059.8394 -7.3055 -7.5913 SMD 2263400 -24.85 -2.42746 -16.5422 0 0 -49.596 PRESSURE: 2263400 -11928.2 -293.785 40.1779 -293.785 -11975.5 165.78 44.3461 152.223 -13733.8 GPRESSURE: 2263400 164.95 -137.128 8.57768 -137.65 71.0177 121.293 46.9746 263.187 -1528.97 PRESSAVG: 2263400 643.132 -170.537 103.276 -170.537 481.959 203.723 105.531 187.855 -1089.68 GPRESSAVG: 2263400 641.974 -154.841 103.852 -175.041 483.061 207.948 100.571 196.677 -1087.72 ENERGY: 2263400 6548.2902 12442.5038 4999.9800 244.4739 -113553.9101 1150.8416 2.3005 0.0000 35168.5727 -52996.9473 308.1252 -88165.5200 -52812.2224 309.7841 -12545.8396 -431.0003 456242.7974 11.8021 12.4386 SMD 2263500 -24.7126 -2.15035 -15.6899 0 0 -108.879 PRESSURE: 2263500 -11488.2 -235.094 -54.8982 -235.094 -11773.8 224.857 -56.8934 214.148 -13279.2 GPRESSURE: 2263500 930.174 -124.777 -26.7031 -84.6144 576.469 302.534 95.1231 57.4163 -1062.15 PRESSAVG: 2263500 668.362 -18.9819 170.836 -18.9819 418.996 213.353 170.732 198.568 -1045.95 GPRESSAVG: 2263500 663.019 -26.0252 168.509 -14.4961 415.409 217.395 183.826 193.154 -1046.82 ENERGY: 2263500 6401.5382 12289.6739 5040.4543 254.3998 -113702.3125 1299.6093 1.1548 0.0000 35370.8306 -53044.6515 309.8972 -88415.4821 -52854.8841 310.1032 -12180.4026 148.1636 455787.7353 13.8013 10.5373 SMD 2263600 -24.305 -1.88901 -15.3459 0 0 -132.854 PRESSURE: 2263600 -11504.4 -138.921 219.283 -138.921 -11366.2 140.759 219.335 131.522 -13585.3 GPRESSURE: 2263600 717.712 -95.1428 166.553 11.4749 802.107 78.9854 51.9342 132.39 -997.002 PRESSAVG: 2263600 620.071 33.6309 174.3 33.6309 515.097 140.858 173.52 132.233 -1127.88 GPRESSAVG: 2263600 624.893 33.9661 177.792 34.5595 512.634 146.287 164.616 131.111 -1124.75 ENERGY: 2263600 6394.1588 12327.9538 4972.5090 248.9928 -113796.2478 1468.2553 1.6273 0.0000 35275.4739 -53107.2769 309.0618 -88382.7508 -52925.0538 309.1049 -12151.9768 174.2720 455251.9093 2.4284 4.2603 SMD 2263700 -24.3711 -1.57622 -15.2054 0 0 -142.682 PRESSURE: 2263700 -11395.9 -195.025 333.488 -195.025 -12042.7 187.451 341.546 173.372 -13886.5 GPRESSURE: 2263700 555.006 -137.909 31.2077 -107.205 85.7257 25.7127 231.721 107.353 -1537.05 PRESSAVG: 2263700 655.928 -107.055 115.897 -107.055 373.515 23.7192 121.307 9.73395 -996.274 GPRESSAVG: 2263700 654.55 -106.355 109.622 -112.627 375.378 27.4899 114.678 11.623 -1004.36 ENERGY: 2263700 6455.0424 12403.5177 5010.0434 248.6246 -113351.3542 1039.0757 1.9043 0.0000 35032.0935 -53161.0526 306.9294 -88193.1461 -52974.9874 309.2588 -12441.7030 -298.7733 456160.0179 11.0565 8.5224 SMD 2263800 -24.8298 -1.18446 -15.5234 0 0 -120.659 PRESSURE: 2263800 -11853 76.9403 590.859 76.9403 -12333.8 304.614 604.708 297.876 -13849 GPRESSURE: 2263800 416.774 6.15113 375.807 74.7517 -28.6276 210.552 478.188 205.761 -1507.35 PRESSAVG: 2263800 679.905 -76.7752 207.51 -76.7752 469.591 53.4021 217.827 42.6959 -1069 GPRESSAVG: 2263800 688.166 -80.11 202.527 -75.6653 465.679 43.1004 225.454 51.2287 -1067.82 ENERGY: 2263800 6452.2706 12361.2790 5012.0833 235.2507 -113610.1384 1047.0471 1.5007 0.0000 35375.4834 -53125.2235 309.9380 -88500.7070 -52935.8508 309.2859 -12678.6106 -373.0689 455767.5316 26.8327 28.6742 SMD 2263900 -25.092 -1.48044 -16.0681 0 0 -82.881 PRESSURE: 2263900 -11715.4 -49.1227 175.196 -49.1227 -11476.4 91.8047 178.966 88.6494 -13089.9 GPRESSURE: 2263900 813.03 -82.1364 110.542 -89.4927 887.495 -1.31228 -183.902 212.09 -778.472 PRESSAVG: 2263900 699.497 -121.833 169.99 -121.833 434.133 92.3871 179.75 86.0003 -1204.7 GPRESSAVG: 2263900 699.897 -125.311 179.043 -115.302 439.726 102.191 182.301 75.383 -1200.92 ENERGY: 2263900 6415.8023 12284.4868 5050.5412 247.6845 -113895.2342 1400.8894 1.8088 0.0000 35334.5868 -53159.4344 309.5797 -88494.0211 -52976.6688 309.8712 -12093.8733 307.3511 454918.8238 -23.6901 -20.4319 SMD 2264000 -24.9846 -2.42267 -16.459 0 0 -55.7889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2264000 -11718.6 135.678 -19.6181 135.678 -11539.1 37.2848 -31.9278 40.4966 -13018.7 GPRESSURE: 2264000 664.362 197.728 -26.5295 140.148 779.777 -145.271 -34.0379 135.364 -1051.11 PRESSAVG: 2264000 615.81 -9.37114 117.671 -9.37114 554.427 199.149 117.125 200.202 -1106.09 GPRESSAVG: 2264000 612.883 7.31141 121.655 -10.9587 554.434 200.181 113.546 211.428 -1108.05 TIMING: 2264000 CPU: 52673.5, 0.0231771/step Wall: 52673.5, 0.0231771/step, 24.0527 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2264000 6399.6753 12383.9603 5067.2384 250.3640 -113896.8211 1324.4239 3.2142 0.0000 35275.9732 -53191.9717 309.0661 -88467.9450 -53006.5374 310.0801 -12092.1351 131.0088 455057.6271 21.3838 19.7556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2264000 WRITING COORDINATES TO DCD FILE AT STEP 2264000 WRITING COORDINATES TO RESTART FILE AT STEP 2264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2264000 FINISHED WRITING RESTART VELOCITIES SMD 2264100 -25.0819 -2.91475 -17.4074 0 -0 10.0342 PRESSURE: 2264100 -11813.7 -355.498 -94.6876 -355.498 -12482.1 -121.016 -104.656 -116.254 -13622.8 GPRESSURE: 2264100 412.478 -98.5744 88.4278 -181.814 129.644 25.2202 -234.593 -29.3543 -1532.79 PRESSAVG: 2264100 548.521 -24.1238 125.118 -24.1238 575.365 137.171 111.785 142.146 -1099.52 GPRESSAVG: 2264100 540.784 -19.7384 121.329 -31.796 580.774 136.732 117.848 138.403 -1094.28 ENERGY: 2264100 6396.1807 12193.3031 5049.1872 253.3774 -113454.1226 994.3025 2.5133 0.0000 35399.1026 -53166.1558 310.1449 -88565.2584 -52975.3030 308.5136 -12639.5015 -330.2241 455072.9539 8.1235 9.0932 SMD 2264200 -25.8999 -2.95458 -18.0979 0 -0 57.9412 PRESSURE: 2264200 -11124.2 -286.734 309.37 -286.734 -11168.5 81.4896 280.065 83.1353 -12764.7 GPRESSURE: 2264200 948.771 -147.68 247.699 -93.8174 999.55 91.6761 231.72 9.65964 -669.412 PRESSAVG: 2264200 659.017 -92.2922 128.759 -92.2922 448.61 -10.1154 107.517 -5.69761 -1092.89 GPRESSAVG: 2264200 658.332 -107.932 128.236 -79.7743 443.937 -4.69891 105.028 -5.58133 -1097.58 ENERGY: 2264200 6397.5556 12409.0583 5095.7408 274.7593 -113718.4180 1259.4473 2.4018 0.0000 35198.4923 -53080.9626 308.3873 -88279.4549 -52896.5564 309.7158 -11685.8019 426.3030 454667.1050 4.9118 1.5622 LDB: ============= START OF LOAD BALANCING ============== 52722.5 LDB: ============== END OF LOAD BALANCING =============== 52722.5 SMD 2264300 -25.6838 -2.92445 -17.9894 0 -0 50.3299 PRESSURE: 2264300 -11371.2 -335.114 440.733 -335.114 -11557.2 34.1207 415.791 28.3284 -12819.2 GPRESSURE: 2264300 599.602 -106.036 454.749 -215.945 835.801 -61.8643 272.658 123.394 -548.697 PRESSAVG: 2264300 577.106 -4.51495 172.739 -4.51495 596.329 79.3494 161.939 69.3825 -1148.38 GPRESSAVG: 2264300 578.873 -5.86186 173.731 -16.8609 585.085 73.4977 157.133 55.0145 -1145.56 ENERGY: 2264300 6440.6055 12327.0695 5078.3857 250.6683 -113812.4743 1300.4188 1.5285 0.0000 35356.2202 -53057.5778 309.7692 -88413.7980 -52870.8523 308.6878 -11915.8649 295.5688 454401.6821 8.3518 6.1315 LDB: ============= START OF LOAD BALANCING ============== 52724.9 LDB: TIME 52724.9 LOAD: AVG 1.54121 MAX 1.57578 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25745 LDB: TIME 52724.9 LOAD: AVG 1.54121 MAX 1.57578 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25745 LDB: ============== END OF LOAD BALANCING =============== 52724.9 SMD 2264400 -25.3525 -3.27722 -17.3016 0 -0 2.4729 PRESSURE: 2264400 -11588.4 -115.475 563.041 -115.475 -12101.5 8.5234 536.97 6.62131 -13687.2 GPRESSURE: 2264400 335.352 53.2927 573.942 -28.2784 338.778 -22.2245 382.435 167.801 -1247.17 PRESSAVG: 2264400 583.028 -84.09 201.54 -84.09 456.988 53.7508 177.582 53.5589 -1069.57 GPRESSAVG: 2264400 578.523 -79.5538 194.752 -79.2494 473.181 47.2315 184.006 68.7756 -1071.96 ENERGY: 2264400 6437.7284 12467.2919 5044.4666 237.7970 -113308.4134 895.4661 2.1120 0.0000 35146.6495 -53076.9019 307.9331 -88223.5514 -52890.9404 310.1288 -12459.0439 -191.0143 455106.9112 -9.8511 -6.7529 SMD 2264500 -25.1544 -2.88203 -16.8319 0 0 -30.2324 PRESSURE: 2264500 -11919.1 -227.162 -71.8765 -227.162 -11819.4 153.407 -81.1826 147.285 -13152.1 GPRESSURE: 2264500 234.559 -8.57923 -103.388 33.2985 178.001 -54.8485 63.5425 129.523 -1151.45 PRESSAVG: 2264500 651.982 -29.4616 117.556 -29.4616 494.569 4.699 103.584 -0.47952 -1048.04 GPRESSAVG: 2264500 651.767 -21.6936 121.022 -33.3496 487.75 10.1854 98.0472 -14.5591 -1050.77 ENERGY: 2264500 6446.8022 12344.8332 4998.4976 238.5187 -113304.8719 908.9482 2.5045 0.0000 35300.1624 -53064.6051 309.2781 -88364.7675 -52873.7099 308.9124 -12296.8455 -246.2952 454293.3250 32.8357 29.5817 SMD 2264600 -25.0102 -2.82283 -16.7179 0 0 -38.2208 PRESSURE: 2264600 -11718.3 -277.306 -90.2465 -277.306 -11752.3 245.906 -92.1397 239.175 -13518.1 GPRESSURE: 2264600 561.868 -166.473 -155.824 -181.066 416.029 -75.6987 -37.1656 133.292 -1320.58 PRESSAVG: 2264600 587.589 -85.8781 149.179 -85.8781 466.907 -5.37854 141.661 -9.39992 -974.041 GPRESSAVG: 2264600 597.075 -91.2998 156.674 -76.2459 467.924 -10.0717 152.515 -2.59479 -972.723 ENERGY: 2264600 6416.3239 12279.2364 5031.9960 257.0681 -113454.7415 1031.2040 2.3209 0.0000 35322.5592 -53114.0330 309.4743 -88436.5922 -52916.6880 309.5129 -12329.5740 -114.2291 454697.0787 26.8183 30.7589 SMD 2264700 -25.0103 -2.84093 -16.5962 0 0 -46.748 PRESSURE: 2264700 -11939.9 -124.72 -105.217 -124.72 -11409.8 120.799 -109.719 113.577 -13193.9 GPRESSURE: 2264700 797.57 -60.2718 -199.33 -61.7464 578.358 176.95 27.7269 58.55 -1238.68 PRESSAVG: 2264700 645.152 -34.986 136.199 -34.986 509.257 115.202 133.255 108.414 -1199.97 GPRESSAVG: 2264700 636.971 -42.0153 128.622 -34.3993 512.569 111.584 123.207 109.451 -1194.44 ENERGY: 2264700 6393.9138 12321.8904 5032.9115 264.0407 -113783.6314 1280.9506 2.5402 0.0000 35294.9112 -53192.4730 309.2321 -88487.3841 -53005.1795 308.9171 -12181.1904 45.7502 454743.7854 -15.1886 -14.9655 SMD 2264800 -25.4244 -2.63384 -16.7468 0 0 -36.3549 PRESSURE: 2264800 -11877.3 -312.367 465.913 -312.367 -11735 197.632 461.966 195.852 -12594.2 GPRESSURE: 2264800 443.33 -236.077 357.014 -256.368 424.908 204.477 204.394 231.649 -755.665 PRESSAVG: 2264800 579.988 -39.7743 87.5012 -39.7743 457.907 126.113 81.355 121.939 -1066.01 GPRESSAVG: 2264800 574.613 -38.861 88.0296 -49.507 454.596 135.048 84.7279 126.276 -1061.54 ENERGY: 2264800 6411.5251 12350.4161 5018.1247 249.9948 -113536.9145 1146.7639 2.7659 0.0000 35266.7842 -53090.5399 308.9856 -88357.3241 -52906.4456 309.0552 -12068.8163 37.5243 455621.9535 -9.3721 -10.7780 SMD 2264900 -25.6743 -2.86893 -17.2006 0 0 -4.89364 PRESSURE: 2264900 -11679.3 90.392 230.201 90.392 -11643.9 265.377 235.714 255.753 -12659.6 GPRESSURE: 2264900 565.47 58.4176 282.949 125.125 539.398 388.078 53.5389 298.378 -766.674 PRESSAVG: 2264900 589.857 -77.2523 214.201 -77.2523 503.891 47.9671 217.411 40.1313 -1074.47 GPRESSAVG: 2264900 585.715 -68.2918 220.552 -67.1771 496.17 42.5567 210.81 42.3965 -1079.95 ENERGY: 2264900 6448.9225 12232.5558 5079.9657 261.8798 -113857.9510 1457.3587 1.3483 0.0000 35166.4625 -53209.4576 308.1067 -88375.9201 -53022.2504 308.1565 -11994.2799 112.7313 455907.6739 6.4260 0.6466 SMD 2265000 -26.0436 -3.09984 -17.2734 0 -0 0.096465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2265000 -11268.7 -163.297 297.961 -163.297 -11462 135.573 287.405 119.418 -12624.7 GPRESSURE: 2265000 751.551 186.96 311.415 -113.06 538.215 88.6707 184.357 229.657 -580.231 PRESSAVG: 2265000 670.326 -77.1367 224.606 -77.1367 480.498 63.8325 223.094 51.5694 -1137.55 GPRESSAVG: 2265000 677.418 -81.1754 224.223 -72.258 489.46 65.0497 221.862 38.9052 -1133.15 TIMING: 2265000 CPU: 52696.7, 0.0231916/step Wall: 52696.7, 0.0231916/step, 24.0613 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2265000 6363.1141 12232.1036 5079.3189 257.7719 -113574.3124 1291.6490 2.1486 0.0000 35100.9872 -53247.2191 307.5330 -88348.2063 -53059.2488 308.3481 -11785.1406 236.5114 455492.4619 4.4241 11.2426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2265000 WRITING COORDINATES TO DCD FILE AT STEP 2265000 WRITING COORDINATES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART VELOCITIES SMD 2265100 -25.8928 -2.65449 -17.5439 0 -0 18.8208 PRESSURE: 2265100 -11909.9 -130.746 236.041 -130.746 -11714.7 -14.3447 225.847 -34.2619 -13746 GPRESSURE: 2265100 412.173 -149.087 302.478 -177.768 379.588 19.5577 102.476 6.22657 -1279.95 PRESSAVG: 2265100 549.721 -27.7303 215.96 -27.7303 562.575 104.802 208.08 89.9759 -1120.71 GPRESSAVG: 2265100 558.061 -25.584 215.084 -52.1133 567.18 110.101 203.441 94.78 -1123.48 ENERGY: 2265100 6434.8832 12288.4482 5012.0304 255.4741 -113864.2983 1278.6924 2.0510 0.0000 35346.9104 -53245.8086 309.6876 -88592.7190 -53059.2159 308.7708 -12456.8846 -162.7304 455883.0468 -2.8047 0.5865 SMD 2265200 -25.8313 -3.13259 -17.2516 0 0 -1.55293 PRESSURE: 2265200 -12420.3 -165.549 15.0461 -165.549 -12165.7 340.586 -1.78268 329.232 -13640.5 GPRESSURE: 2265200 -11.0433 -137.707 66.8623 50.0969 296.247 238.09 -0.245882 -33.2235 -1460.1 PRESSAVG: 2265200 548.951 -43.1639 251.538 -43.1639 556.009 100.886 240.789 82.4027 -1133.86 GPRESSAVG: 2265200 552.204 -48.0518 246.548 -27.2657 556.035 97.1771 235.115 76.4946 -1139.46 ENERGY: 2265200 6549.0475 12374.3120 5035.5579 259.2541 -113603.6705 1124.7208 1.9930 0.0000 35006.0308 -53252.7545 306.7011 -88258.7853 -53073.3877 308.8968 -12742.1693 -391.6325 456357.5380 -9.6321 -10.4082 SMD 2265300 -25.7031 -3.15689 -17.2723 0 0 -0.18466 PRESSURE: 2265300 -10958 -192.575 116.156 -192.575 -11787 -74.7926 102.697 -87.0473 -13229.5 GPRESSURE: 2265300 1035.55 1.24838 48.0921 -10.9592 810.953 -59.1602 -9.62349 -66.843 -844.828 PRESSAVG: 2265300 615.378 -8.44794 203.938 -8.44794 437.884 84.1824 187.402 71.5941 -1059.77 GPRESSAVG: 2265300 610.206 -5.7495 205.03 -12.9719 436.339 84.4319 207.326 79.0504 -1060.98 ENERGY: 2265300 6452.7213 12246.9301 4980.3606 251.6337 -113644.6587 1264.1371 1.8927 0.0000 35226.9028 -53220.0803 308.6362 -88446.9831 -53038.9887 308.2361 -11991.4966 333.8926 455621.2227 -2.1685 -4.8116 SMD 2265400 -25.9451 -2.7095 -17.822 0 -0 37.9346 PRESSURE: 2265400 -11488.4 -354.237 -124.844 -354.237 -12374.1 -126.171 -145.727 -143.986 -13325.4 GPRESSURE: 2265400 698.151 -35.8818 -41.0714 76.7196 311.549 -134.653 -91.0216 91.9693 -927.285 PRESSAVG: 2265400 593.474 -30.0291 172.417 -30.0291 435.091 74.8206 156.656 60.0856 -1035.73 GPRESSAVG: 2265400 592.456 -31.6064 174.19 -21.7662 436.179 72.4585 140.931 65.7077 -1030.03 ENERGY: 2265400 6541.6616 12232.6942 4998.9787 240.4960 -113681.2541 1248.2562 3.0357 0.0000 35237.2494 -53178.8823 308.7269 -88416.1318 -52998.6549 308.6494 -12395.9565 27.4718 455283.6543 -2.3883 -0.4638 SMD 2265500 -25.8297 -2.74717 -17.7913 0 -0 35.7364 PRESSURE: 2265500 -11955.1 107.391 107.851 107.391 -12483 -5.56738 95.8104 -21.8274 -13663 GPRESSURE: 2265500 348.744 85.5973 -132.336 175.162 -105.001 149.651 67.6119 26.2306 -1284.38 PRESSAVG: 2265500 590.175 -92.6694 210.515 -92.6694 386.986 80.3094 197.583 59.1834 -1014.68 GPRESSAVG: 2265500 586.986 -96.3322 206.645 -98.9336 382.275 74.5836 209.143 59.1472 -1015.95 ENERGY: 2265500 6362.2153 12359.5316 5002.4997 261.4969 -113802.0138 1221.6334 2.0777 0.0000 35399.9049 -53192.6543 310.1520 -88592.5592 -52997.9881 309.1916 -12700.3455 -346.8785 457462.1460 -12.5060 -15.5634 SMD 2265600 -25.5056 -2.84262 -17.1753 0 0 -7.13423 PRESSURE: 2265600 -11675 -174.832 529.37 -174.832 -12113 55.9554 530.922 37.2457 -13386.4 GPRESSURE: 2265600 653.44 -176.118 465.406 -139.166 398.012 92.1938 262.571 54.1572 -1168.82 PRESSAVG: 2265600 737.091 -61.3419 177.31 -61.3419 429.057 -12.0433 174.154 -28.728 -1170.38 GPRESSAVG: 2265600 735.287 -60.5779 176.042 -63.2572 426.146 -10.1508 164.844 -34.4011 -1171.62 ENERGY: 2265600 6339.1352 12412.5944 5026.3308 246.9951 -113812.3523 1300.2141 2.1039 0.0000 35280.3870 -53204.5918 309.1048 -88484.9788 -53019.1568 308.9225 -12391.4643 -39.1242 456404.7085 -1.4110 -3.3943 SMD 2265700 -25.1132 -2.64636 -16.7529 0 0 -36.5519 PRESSURE: 2265700 -11186.2 10.9177 159.496 10.9177 -12093 -30.3791 161.996 -48.6366 -13306.3 GPRESSURE: 2265700 858.65 16.7106 103.087 86.3739 154.196 -164.767 96.5532 -162.467 -1120.78 PRESSAVG: 2265700 710.657 -31.0869 186.339 -31.0869 437.17 65.3272 188.201 48.2312 -1158.49 GPRESSAVG: 2265700 717.106 -28.6733 191.687 -32.1727 437.91 63.3977 185.846 47.5892 -1167.17 ENERGY: 2265700 6455.5727 12392.2901 5045.7415 235.8014 -113636.3508 1179.9430 1.4435 0.0000 35098.4206 -53227.1381 307.5105 -88325.5587 -53040.0666 308.4722 -12195.1506 -35.9786 455938.1575 -3.5556 -4.0528 SMD 2265800 -25.2103 -2.49387 -16.979 0 0 -20.9166 PRESSURE: 2265800 -11139.4 -117.035 480.358 -117.035 -12048.2 -43.9153 487.168 -59.8101 -13006 GPRESSURE: 2265800 814.967 -56.7217 240.18 -102.026 181.592 4.82242 151.896 -272.711 -883.856 PRESSAVG: 2265800 757.407 25.8291 207.402 25.8291 435.971 -0.26878 211.431 -16.5127 -1184.26 GPRESSAVG: 2265800 751.364 19.3717 205.803 32.5772 441.215 5.66947 217.31 -8.62603 -1176.79 ENERGY: 2265800 6388.9248 12288.5774 4951.7589 254.8587 -113565.5079 1197.0433 1.7844 0.0000 35308.4695 -53174.0909 309.3508 -88482.5603 -52988.7926 308.6047 -12064.5315 37.5677 456266.2659 3.0401 5.2638 SMD 2265900 -25.3167 -3.02852 -17.2841 0 -0 0.213611 PRESSURE: 2265900 -11246.5 64.4665 843.923 64.4665 -11608.6 -22.4996 839.88 -28.3525 -13324.9 GPRESSURE: 2265900 665.5 -80.6289 317.911 -17.0497 470.111 -203.719 591.096 -190.029 -1216.47 PRESSAVG: 2265900 736.562 -68.5006 197.425 -68.5006 535.909 17.8133 194.96 8.32271 -1202.02 GPRESSAVG: 2265900 737.143 -60.6095 200.287 -82.1952 532.105 21.6108 191.388 1.91491 -1200.07 ENERGY: 2265900 6550.9944 12339.9925 4941.2219 254.9706 -113551.4800 1153.6374 1.0329 0.0000 35109.2400 -53200.3904 307.6053 -88309.6303 -53019.7233 308.9895 -12060.0080 -26.9529 456152.6804 23.4823 23.0595 SMD 2266000 -25.8296 -3.57907 -17.642 0 -0 25.0102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2266000 -11966.6 130.136 695.24 130.136 -12038.9 -108.246 682.488 -107.598 -13516.8 GPRESSURE: 2266000 340.04 58.7554 425.323 -95.4704 273.124 -217.178 444.352 -198.195 -1258.23 PRESSAVG: 2266000 669.918 -54.2466 217.39 -54.2466 430.405 -6.38672 210.989 -9.79396 -1097.71 GPRESSAVG: 2266000 677.993 -52.7172 218.197 -53.0737 434.041 -16.2641 216.085 -2.87351 -1092.01 TIMING: 2266000 CPU: 52719.9, 0.0231733/step Wall: 52719.9, 0.0231733/step, 24.0358 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2266000 6404.1007 12238.0380 5006.7813 240.9794 -113391.2659 1054.6276 1.7494 0.0000 35262.5376 -53182.4518 308.9484 -88444.9894 -52991.9917 308.7724 -12507.4546 -215.0223 457869.1714 0.8725 6.6740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2266000 WRITING COORDINATES TO DCD FILE AT STEP 2266000 WRITING COORDINATES TO RESTART FILE AT STEP 2266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2266000 FINISHED WRITING RESTART VELOCITIES SMD 2266100 -26.2385 -3.45251 -17.32 0 -0 2.56769 PRESSURE: 2266100 -11036.2 -95.4018 448.924 -95.4018 -11089.2 219.05 442.319 210.078 -13055 GPRESSURE: 2266100 1117.32 -144.276 369.866 -51.1423 954.887 184.896 296.284 322.133 -857.335 PRESSAVG: 2266100 606.938 -25.1928 297.678 -25.1928 412.005 -10.3516 290.428 -16.0863 -1063.94 GPRESSAVG: 2266100 602.289 -36.731 292.873 -16.8889 408.373 0.62993 282.434 -14.2863 -1065.08 ENERGY: 2266100 6494.2401 12353.2866 5046.9129 254.7495 -113713.2347 1405.1617 2.1784 0.0000 34965.7408 -53190.9646 306.3481 -88156.7054 -53007.4282 307.9582 -11726.8005 404.9582 456565.3614 -14.9979 -18.1379 SMD 2266200 -25.6791 -3.38336 -17.0088 0 0 -19.1172 PRESSURE: 2266200 -11464.2 292.651 181.138 292.651 -12014.1 -232.66 162.098 -235.669 -14214 GPRESSURE: 2266200 722.538 217.122 140.083 170.377 129.869 68.8184 126.074 -49.7484 -1718.54 PRESSAVG: 2266200 712.219 33.691 227.809 33.691 502.152 73.6266 210.865 68.5631 -1201.27 GPRESSAVG: 2266200 712.985 32.4191 232.068 37.4838 501.415 74.5919 222.146 54.615 -1202.94 ENERGY: 2266200 6453.5309 12298.4169 5059.3568 229.2871 -113570.6424 1129.2730 3.4128 0.0000 35121.3013 -53276.0635 307.7110 -88397.3649 -53097.1014 308.6837 -12564.1026 -288.7106 455543.5734 4.3662 3.8194 SMD 2266300 -25.3419 -3.4144 -17.1433 0 0 -9.84703 PRESSURE: 2266300 -11566.4 108.992 436.252 108.992 -11745.9 362.313 425.31 366.781 -13306.8 GPRESSURE: 2266300 597.358 -193.563 474.652 235.616 681.829 212.499 310.732 369.429 -766.778 PRESSAVG: 2266300 669.449 51.1436 203.591 51.1436 353.715 42.7851 190.142 42.0382 -1148.64 GPRESSAVG: 2266300 667.291 58.2037 205.396 46.0353 360.962 37.9893 190.091 47.5477 -1149.66 ENERGY: 2266300 6420.2405 12362.0615 5078.5795 241.3033 -113811.8571 1363.2175 4.6823 0.0000 35002.0468 -53339.7257 306.6662 -88341.7725 -53153.2841 308.4117 -12206.3450 170.8029 455024.7991 -41.8263 -40.4693 SMD 2266400 -25.4153 -3.05127 -16.9323 0 0 -24.5744 PRESSURE: 2266400 -11539.5 167.763 774.692 167.763 -12288.8 197.906 766.777 207.612 -13509.1 GPRESSURE: 2266400 737.29 147.138 625.353 132.243 231.084 289.892 489.208 239.297 -1221.56 PRESSAVG: 2266400 732.404 34.9591 252.013 34.9591 411.617 35.4591 243.877 42.8488 -1115.6 GPRESSAVG: 2266400 732.283 32.0843 237.856 37.7361 400.246 27.682 239.477 48.8873 -1113.21 ENERGY: 2266400 6348.8541 12379.6029 5030.7713 255.7309 -113380.9605 1002.4316 2.3056 0.0000 35170.6648 -53190.5993 308.1435 -88361.2641 -53004.8406 308.5522 -12445.8110 -84.3941 456269.5561 9.4734 6.4392 SMD 2266500 -25.4291 -2.79479 -17.4058 0 -0 8.25308 PRESSURE: 2266500 -11875.3 133.034 381.132 133.034 -11645.8 -276.328 373.096 -274.754 -13437.8 GPRESSURE: 2266500 403.041 158.32 293.954 26.0951 731.537 -67.1159 333.184 -32.3594 -1161.59 PRESSAVG: 2266500 630.476 1.56785 314.292 1.56785 669.668 66.857 307.696 74.831 -1256.9 GPRESSAVG: 2266500 632.255 7.31285 325.297 -5.66579 667.315 68.6513 305.841 74.9405 -1265.33 ENERGY: 2266500 6418.0961 12357.3762 5067.3319 250.4216 -113600.2462 1202.1865 1.8629 0.0000 35146.8837 -53156.0874 307.9351 -88302.9711 -52977.2768 308.6226 -12319.6263 -9.0042 456144.1715 14.4146 11.4124 SMD 2266600 -25.4488 -2.75794 -17.5645 0 -0 19.213 PRESSURE: 2266600 -11587.9 -100.263 622.778 -100.263 -11654.1 -91.6739 613.214 -99.8049 -13796.6 GPRESSURE: 2266600 557.919 -92.1641 474.809 -207.973 410.998 38.8691 173.807 51.8778 -1386.75 PRESSAVG: 2266600 635.542 -21.9336 252.605 -21.9336 531.313 -20.5134 238.987 -22.9432 -1195.73 GPRESSAVG: 2266600 641.023 -27.7133 243.98 -10.7821 535.455 -10.1064 239.905 -24.4761 -1185.56 ENERGY: 2266600 6436.8768 12342.6488 5016.5356 245.4474 -113690.0537 1231.0560 1.3333 0.0000 35297.8790 -53118.2768 309.2581 -88416.1558 -52929.0568 309.5929 -12346.1797 -139.2763 455684.8921 -9.6236 -3.0282 SMD 2266700 -25.8031 -2.16072 -18.0484 0 -0 52.7605 PRESSURE: 2266700 -11957 79.3262 182.112 79.3262 -11018.6 -181.476 212.527 -208.887 -13700.8 GPRESSURE: 2266700 439.725 -49.5285 287.573 56.7589 647.001 8.22885 89.4644 -389.206 -1497.6 PRESSAVG: 2266700 648.161 2.12968 338.307 2.12968 533.782 11.3398 340.128 -0.701138 -1188.99 GPRESSAVG: 2266700 647.818 2.9455 343.629 -0.755554 524.199 17.7009 334.768 0.332006 -1192.89 ENERGY: 2266700 6421.8919 12308.6941 5005.5470 267.6929 -113639.0537 1275.3065 1.3328 0.0000 35247.1799 -53111.4086 308.8139 -88358.5885 -52920.3636 309.2962 -12225.4763 -136.9570 455897.5567 -2.3504 -6.9562 SMD 2266800 -25.0856 -2.78277 -18.5232 0 -0 85.6824 PRESSURE: 2266800 -11757.8 320.283 106.481 320.283 -11254.8 138.082 100.548 120.184 -14172.6 GPRESSURE: 2266800 548.844 149.451 -55.0564 202.248 490.895 216.642 76.9925 19.6927 -1737.1 PRESSAVG: 2266800 580.489 51.7878 202.127 51.7878 569.718 33.0877 198.37 14.3571 -1185.66 GPRESSAVG: 2266800 578.892 55.7797 216.131 46.8636 578.949 33.1818 200.5 11.4046 -1187.16 ENERGY: 2266800 6460.4539 12237.7322 4995.2527 257.1388 -113516.1012 1056.3260 2.0956 0.0000 35391.0891 -53116.0128 310.0747 -88507.1019 -52923.1997 308.9530 -12395.0606 -232.4533 456269.4622 -11.8164 -9.7718 SMD 2266900 -25.1566 -2.25577 -18.2273 0 -0 65.0526 PRESSURE: 2266900 -11777.5 -201.737 158.673 -201.737 -11299.7 -191.085 152.094 -199.642 -13863.4 GPRESSURE: 2266900 187.279 136.112 190.887 -207.67 377.887 11.0613 85.0591 75.4595 -1793.3 PRESSAVG: 2266900 485.325 -17.8862 210.803 -17.8862 736.389 0.205199 204.435 -13.4639 -1165.31 GPRESSAVG: 2266900 492.103 -23.0673 197.384 -8.88763 735.884 -8.73899 214.839 -10.8376 -1165.55 ENERGY: 2266900 6423.8273 12331.3572 5003.7542 250.0229 -113471.8671 1227.7066 1.5350 0.0000 35121.6887 -53111.9751 307.7144 -88233.6638 -52929.3103 308.9382 -12313.5349 -409.3767 456228.2752 18.8018 20.8139 SMD 2267000 -25.4358 -1.87754 -17.9221 0 -0 43.7817 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2267000 -11801.9 241.892 73.4357 241.892 -10640.8 -56.6808 65.0105 -56.8483 -13236.7 GPRESSURE: 2267000 580.908 150.072 70.2041 220.657 1296.14 325.787 -98.4047 47.4156 -744.88 PRESSAVG: 2267000 487.516 46.784 182.492 46.784 806.477 31.3231 180.962 23.9776 -1295.09 GPRESSAVG: 2267000 479.939 48.8472 190.156 48.3372 812.36 32.7233 168.297 18.7947 -1285.09 TIMING: 2267000 CPU: 52743, 0.023126/step Wall: 52743, 0.023126/step, 23.9804 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2267000 6451.6584 12225.5044 5049.2903 262.8494 -113805.2853 1534.7375 1.1531 0.0000 35005.8827 -53274.2094 306.6998 -88280.0922 -53087.5246 308.8143 -11893.1335 377.3896 455180.7470 -0.3663 2.4019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2267000 WRITING COORDINATES TO DCD FILE AT STEP 2267000 WRITING COORDINATES TO RESTART FILE AT STEP 2267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2267000 FINISHED WRITING RESTART VELOCITIES SMD 2267100 -25.1638 -2.21701 -17.6272 0 -0 23.221 PRESSURE: 2267100 -12355.9 -48.6612 468.432 -48.6612 -11733.3 -547.77 450.312 -538.719 -14069.2 GPRESSURE: 2267100 392.12 74.4824 348.667 89.2106 744.021 -324.377 286.4 -336.847 -1469.11 PRESSAVG: 2267100 506.849 -2.9082 152.805 -2.9082 683.341 25.8731 136.942 34.1992 -1162.84 GPRESSAVG: 2267100 502.776 -5.63343 145.898 -15.8909 683.02 23.0372 135.339 36.1551 -1168.27 ENERGY: 2267100 6570.3942 12247.0343 5041.2475 274.2565 -113855.8506 1376.1752 1.5197 0.0000 35014.4922 -53330.7311 306.7752 -88345.2233 -53150.4649 308.8598 -12719.4824 -110.9882 454938.6080 9.1158 5.8420 SMD 2267200 -25.2637 -2.30224 -17.5974 0 -0 21.0767 PRESSURE: 2267200 -12023.7 -146.511 463.878 -146.511 -11858.6 -285.033 437.771 -270.911 -13875.2 GPRESSURE: 2267200 505.696 17.3101 116.672 -69.7237 249.116 -140.364 25.0586 -226.672 -1490.7 PRESSAVG: 2267200 518.988 2.21363 243.597 2.21363 695.204 -133 222.344 -121.036 -1188.85 GPRESSAVG: 2267200 518.947 5.65445 236.916 7.12516 690.105 -137.306 231.222 -124.855 -1188.88 ENERGY: 2267200 6493.7269 12464.3072 5072.7732 258.9224 -113732.9726 1070.7965 1.9147 0.0000 35071.6551 -53298.8767 307.2760 -88370.5318 -53114.3555 308.7531 -12585.8587 -245.2961 455053.2473 8.4489 6.7242 SMD 2267300 -25.8723 -2.79648 -17.5736 0 -0 19.3576 PRESSURE: 2267300 -11390 92.7663 281.821 92.7663 -11005 -264.06 262.168 -251.966 -13288.1 GPRESSURE: 2267300 628.142 3.0511 95.5936 16.733 977.453 -278.638 107.596 -155.653 -1269.8 PRESSAVG: 2267300 518.961 -21.573 100.389 -21.573 706.069 -3.36632 74.5824 11.459 -1165.53 GPRESSAVG: 2267300 507.817 -27.3967 104.371 -22.6576 713.228 -4.13702 78.2215 7.98681 -1171.5 ENERGY: 2267300 6527.8720 12179.7235 4981.3002 257.3853 -113475.4762 1193.9404 0.9544 0.0000 34974.9844 -53359.3161 306.4291 -88334.3005 -53168.9566 308.2153 -11894.3618 111.9322 455101.0267 19.8320 16.5146 SMD 2267400 -26.1085 -3.18937 -17.9889 0 -0 48.144 PRESSURE: 2267400 -11840.8 -234.016 556.474 -234.016 -11243.8 185.189 550.285 192.768 -13331.7 GPRESSURE: 2267400 403.896 -71.6268 447.332 -80.9892 609.095 176.057 276.555 103.524 -1187.39 PRESSAVG: 2267400 461.227 -106.503 86.3165 -106.503 736.082 -27.2332 70.7296 -15.263 -1178.05 GPRESSAVG: 2267400 472.914 -100.076 99.7038 -96.9582 731.228 -25.3587 59.7903 -9.28172 -1176.43 ENERGY: 2267400 6521.5093 12281.0543 4995.3590 248.6336 -113845.9551 1224.8022 1.2092 0.0000 35127.1330 -53446.2546 307.7621 -88573.3876 -53260.9841 307.9260 -12138.7608 -58.1340 455166.8042 6.4206 9.2390 SMD 2267500 -26.0109 -3.3419 -17.822 0 -0 36.4798 PRESSURE: 2267500 -11273.5 -378.258 43.72 -378.258 -11202.8 210.498 27.3272 207.959 -12952.3 GPRESSURE: 2267500 1047.01 -226.07 -91.404 -144.223 962.267 143.412 -10.6871 153.298 -499.993 PRESSAVG: 2267500 430.605 -154.953 70.6399 -154.953 649.185 7.95773 62.2254 10.2073 -1057.01 GPRESSAVG: 2267500 439.69 -159.316 61.1171 -166.463 642.463 9.26262 66.3691 4.66665 -1050.67 ENERGY: 2267500 6392.2978 12324.1255 4992.0519 257.0627 -113799.1634 1306.5300 1.8075 0.0000 35190.3620 -53334.9259 308.3161 -88525.2879 -53147.2797 308.4962 -11809.5420 503.0942 455084.3026 7.5924 10.4953 SMD 2267600 -25.8479 -2.85331 -18.0235 0 -0 50.4036 PRESSURE: 2267600 -11691.5 -106.995 -169.28 -106.995 -11501.1 -67.3447 -191.859 -71.137 -13554 GPRESSURE: 2267600 565.268 -2.1636 -224.736 -67.8169 686.405 31.7356 -164.353 73.4106 -1136.53 PRESSAVG: 2267600 526.914 -75.1387 48.6403 -75.1387 467.507 -7.43554 37.8571 -11.8211 -1082.06 GPRESSAVG: 2267600 525.16 -73.8755 43.3229 -81.9447 479.484 2.53554 42.3989 -5.93381 -1078.51 ENERGY: 2267600 6446.8026 12338.4504 5025.0717 254.5337 -113714.3933 1168.9076 3.2583 0.0000 35245.2967 -53232.0723 308.7974 -88477.3690 -53043.7058 308.6801 -12248.8689 38.3798 456006.1975 -29.2135 -24.6221 SMD 2267700 -25.0811 -2.83274 -17.5939 0 -0 20.4863 PRESSURE: 2267700 -12192.7 -241.158 115.619 -241.158 -11899.6 -258.822 100.957 -265.277 -13230.7 GPRESSURE: 2267700 215.278 -149.156 88.4323 -219.309 288.112 12.1342 52.4859 54.929 -1148.67 PRESSAVG: 2267700 511.57 19.6879 55.4511 19.6879 583.194 35.5179 36.1631 33.6467 -1046.16 GPRESSAVG: 2267700 509.994 20.0836 63.0675 30.292 571.685 23.5772 36.7303 35.6643 -1050.55 ENERGY: 2267700 6501.1437 12323.5143 5032.1371 258.3645 -113558.1224 1089.7247 1.6121 0.0000 35193.7042 -53157.9216 308.3453 -88351.6258 -52978.7285 308.9136 -12441.0070 -215.0935 456347.3911 16.2018 10.3769 SMD 2267800 -25.0809 -2.67813 -16.9081 0 0 -27.2295 PRESSURE: 2267800 -12293.7 -175.677 -340.678 -175.677 -11957.5 126.829 -355.264 119.644 -13489 GPRESSURE: 2267800 72.5477 -316.199 -139.471 -217.789 142.033 196.569 -420.331 121.295 -1397.15 PRESSAVG: 2267800 574.237 -1.81315 34.7625 -1.81315 601.522 101.132 16.8866 92.1085 -1098.23 GPRESSAVG: 2267800 567.917 -3.83696 36.7554 -1.02743 595.643 100.038 15.3403 88.7376 -1105.45 ENERGY: 2267800 6430.4309 12339.4409 5030.7678 244.1327 -113312.7530 764.9428 1.0104 0.0000 35492.6059 -53009.4217 310.9641 -88502.0276 -52821.5408 309.5431 -12580.0833 -394.1903 456043.5398 25.8422 19.3697 SMD 2267900 -24.5743 -2.52921 -16.691 0 0 -42.3803 PRESSURE: 2267900 -11798.6 84.3307 17.6063 84.3307 -11301.8 48.7371 8.39135 39.4859 -13279.3 GPRESSURE: 2267900 725.157 -59.2124 -153.188 11.7639 492.622 114.08 -198.165 49.4631 -1109.78 PRESSAVG: 2267900 573.557 -31.5989 -18.7347 -31.5989 588.019 32.5374 -29.2112 23.4899 -1105.4 GPRESSAVG: 2267900 577.033 -28.7532 -19.5194 -35.7865 602.501 37.1694 -29.9399 22.2065 -1103.75 ENERGY: 2267900 6418.0793 12321.3840 5033.2988 237.0242 -113698.9759 1253.0815 1.1493 0.0000 35426.7756 -53008.1832 310.3874 -88434.9589 -52821.6895 310.7649 -12126.5853 36.0008 455001.8436 18.7244 25.2612 SMD 2268000 -24.706 -2.70604 -16.7781 0 0 -36.3986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2268000 -11679.1 -166.719 402.614 -166.719 -11098.1 206.203 389.451 205.892 -13165.5 GPRESSURE: 2268000 848.996 103.998 380.446 -52.5912 771.343 206.612 265.737 146.488 -956.223 PRESSAVG: 2268000 572.255 -50.8471 131.846 -50.8471 534.016 -3.00591 119.881 -5.93622 -1103.06 GPRESSAVG: 2268000 581.636 -49.6659 124.361 -33.9581 531.479 -11.8809 127.813 -7.50081 -1103.88 TIMING: 2268000 CPU: 52766.3, 0.0232631/step Wall: 52766.3, 0.0232631/step, 24.1161 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2268000 6451.3096 12290.6424 5037.7686 240.5640 -113750.1194 1264.4596 1.2132 0.0000 35503.5677 -52960.5943 311.0602 -88464.1621 -52773.2218 311.0385 -11980.8734 221.3721 454403.3103 1.0718 3.0767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2268000 WRITING COORDINATES TO DCD FILE AT STEP 2268000 WRITING COORDINATES TO RESTART FILE AT STEP 2268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2268000 FINISHED WRITING RESTART VELOCITIES SMD 2268100 -25.4058 -2.9699 -17.4091 0 -0 7.36988 PRESSURE: 2268100 -11910.8 -54.7359 542.31 -54.7359 -11710.6 301.149 532.545 298.628 -13561 GPRESSURE: 2268100 584.222 57.7213 375.536 266.265 529.232 288.902 168.862 102.338 -1380.67 PRESSAVG: 2268100 471.965 26.4507 167.117 26.4507 591.693 7.23468 160.452 6.13773 -1134.9 GPRESSAVG: 2268100 466.953 22.2207 162.933 19.7174 599.102 23.1229 150.519 13.4295 -1124.65 ENERGY: 2268100 6379.8778 12269.2734 4982.4475 245.4912 -113604.6508 1251.0326 0.8080 0.0000 35469.3980 -53006.3223 310.7608 -88475.7203 -52820.4049 309.9538 -12394.1208 -89.0708 455761.8501 -23.7460 -19.5306 SMD 2268200 -26.1111 -3.23036 -17.9843 0 -0 47.2689 PRESSURE: 2268200 -11178.2 -231.848 4.60998 -231.848 -11684.8 233.579 9.10344 220.888 -13441.3 GPRESSURE: 2268200 872.904 -134.349 -51.892 -171.947 796.178 -108.649 -102.002 95.2414 -1008.83 PRESSAVG: 2268200 640.69 -38.9214 143.369 -38.9214 572.59 67.7075 133.808 59.7338 -1176.84 GPRESSAVG: 2268200 631.936 -34.0198 149.756 -48.6497 578.284 51.6912 145.221 61.2512 -1177.16 ENERGY: 2268200 6384.2313 12265.8967 5097.3841 273.5617 -113443.4826 1186.8779 0.6193 0.0000 35114.3011 -53120.6104 307.6497 -88234.9115 -52932.8530 309.2589 -12101.3986 220.0826 454564.5033 12.1480 11.0185 LDB: ============= START OF LOAD BALANCING ============== 52815.3 LDB: ============== END OF LOAD BALANCING =============== 52815.3 SMD 2268300 -25.979 -3.85668 -18.1989 0 -0 62.1048 PRESSURE: 2268300 -11676.5 -185.64 276.007 -185.64 -12517.4 -41.4352 262.467 -56.4967 -13206.9 GPRESSURE: 2268300 501.536 4.54418 116.898 -137.677 102.168 -167.591 189.614 -148.874 -952.765 PRESSAVG: 2268300 741.523 55.1234 112.884 55.1234 480.139 -9.15676 102.249 -21.5156 -1109.48 GPRESSAVG: 2268300 738.812 52.4603 119.605 56.7135 479.059 0.114956 92.8755 -20.7224 -1121.31 ENERGY: 2268300 6307.4093 12331.4176 5019.1221 260.9086 -113440.9697 1093.3490 1.5339 0.0000 35266.4667 -53160.7625 308.9828 -88427.2292 -52968.2079 309.2115 -12466.9639 -116.3535 454700.4862 37.3928 32.1869 LDB: ============= START OF LOAD BALANCING ============== 52817.6 LDB: TIME 52817.6 LOAD: AVG 1.54949 MAX 1.59682 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26436 LDB: TIME 52817.6 LOAD: AVG 1.54949 MAX 1.59682 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26436 LDB: ============== END OF LOAD BALANCING =============== 52817.6 SMD 2268400 -25.6719 -3.64583 -17.8081 0 -0 34.8847 PRESSURE: 2268400 -11687.9 -23.5065 322.477 -23.5065 -11841.5 19.5193 315.32 14.3548 -12953 GPRESSURE: 2268400 596.774 171.818 89.4 -94.66 748.042 -106.885 91.5061 183.153 -677.6 PRESSAVG: 2268400 621.83 6.46971 128.785 6.46971 415.337 42.6409 117.09 30.3451 -1156.88 GPRESSAVG: 2268400 630.075 4.18907 120.611 10.8297 411.724 44.365 124.729 28.1442 -1149.55 ENERGY: 2268400 6452.0935 12211.3311 4963.0013 254.0200 -113721.4988 1432.3962 1.2511 0.0000 35297.5860 -53109.8195 309.2555 -88407.4055 -52924.0863 309.5207 -12160.7899 222.4052 455086.7532 -39.9058 -35.9165 SMD 2268500 -25.2892 -3.35998 -16.9465 0 0 -25.0445 PRESSURE: 2268500 -11220.2 235.388 649.095 235.388 -11779.6 -181.268 636.783 -177.083 -13519.5 GPRESSURE: 2268500 868.347 158.698 388.432 -49.613 710.328 -79.8251 406.063 18.0534 -1150.07 PRESSAVG: 2268500 717.62 -18.205 209.774 -18.205 595.852 -39.5782 198.277 -39.3664 -1207.88 GPRESSAVG: 2268500 717.045 -21.2736 208.94 -18.524 589.124 -35.4882 191.615 -38.7762 -1207.18 ENERGY: 2268500 6356.8759 12402.2544 4986.9970 249.1771 -113539.3839 1115.0357 1.6476 0.0000 35392.9565 -53034.4398 310.0911 -88427.3963 -52850.6858 309.8927 -12173.0967 142.8688 454571.9043 35.1980 32.9957 SMD 2268600 -25.2956 -3.08017 -16.082 0 0 -85.1847 PRESSURE: 2268600 -11255.8 -8.77452 264.32 -8.77452 -11835.2 -123.817 262.432 -122.225 -13251 GPRESSURE: 2268600 695.152 -279.664 -26.0803 -122.815 344.848 86.9372 187.025 29.9301 -1139.43 PRESSAVG: 2268600 696.285 -15.5311 166.005 -15.5311 444.179 97.9477 157.855 101.216 -1107.68 GPRESSAVG: 2268600 684.113 -13.1196 170.064 -14.105 447.846 89.0655 163.727 104.009 -1115.22 ENERGY: 2268600 6447.9916 12353.0284 4972.9862 251.4230 -113478.7678 1248.6413 0.9192 0.0000 35225.3208 -52978.4572 308.6224 -88203.7780 -52797.7186 309.6251 -12113.9897 -33.1426 454795.4269 10.9269 5.5801 SMD 2268700 -25.1732 -2.92045 -15.9195 0 0 -96.5445 PRESSURE: 2268700 -11054.9 -298.605 486.084 -298.605 -11509.7 322.191 489.949 319.865 -13059.4 GPRESSURE: 2268700 1104.48 -96.6899 275.655 15.8865 507.215 458.198 256.502 220.449 -639.725 PRESSAVG: 2268700 674.382 -86.3412 177.359 -86.3412 478.145 192.187 180.399 193.529 -1166.53 GPRESSAVG: 2268700 690.666 -81.754 185.054 -84.6278 477.272 197.847 170.508 187.557 -1163.44 ENERGY: 2268700 6391.7286 12296.8567 5055.2495 227.2295 -113474.5790 1295.8759 0.3384 0.0000 35194.5653 -53012.7352 308.3529 -88207.3005 -52829.3029 309.7421 -11874.6865 323.9894 454906.5849 -4.6692 1.4994 SMD 2268800 -24.1533 -2.68684 -16.3401 0 0 -67.3883 PRESSURE: 2268800 -11458.2 138.537 271.594 138.537 -11670.2 55.3933 275.313 55.2823 -13636.9 GPRESSURE: 2268800 510.219 303.196 131.542 -1.7559 539.99 52.3232 96.7636 -77.119 -1477.96 PRESSAVG: 2268800 610.958 -90.2707 196.373 -90.2707 506.663 70.9312 201.26 69.9836 -1126.89 GPRESSAVG: 2268800 610.131 -84.967 185.456 -92.6382 500.812 70.5769 204.609 60.75 -1125.72 ENERGY: 2268800 6410.1324 12283.7274 4998.5349 261.4184 -113492.0651 1212.0702 0.7635 0.0000 35153.7465 -53171.6717 307.9953 -88325.4182 -52989.4962 308.9707 -12255.1187 -142.5837 455497.0999 -3.0897 -4.9262 SMD 2268900 -23.5594 -3.3653 -16.8954 0 0 -28.8754 PRESSURE: 2268900 -11880.6 35.5415 82.6587 35.5415 -12320.6 395.355 89.4304 398.709 -14006.2 GPRESSURE: 2268900 310.506 -10.3541 153.339 34.5392 -226.676 264.07 157.922 229.447 -1798.1 PRESSAVG: 2268900 784.707 -80.8246 157.766 -80.8246 453.239 65.9816 161.135 63.9305 -1213.68 GPRESSAVG: 2268900 774.664 -85.8681 159.2 -92.3803 456.812 61.0183 164.534 81.0588 -1215.01 ENERGY: 2268900 6404.8117 12298.6308 4986.7372 238.7357 -113509.3960 1205.5875 1.8250 0.0000 35275.9431 -53097.1251 309.0659 -88373.0682 -52907.6281 309.1792 -12735.8056 -571.4230 455044.6776 8.0886 5.4888 SMD 2269000 -23.3393 -3.78988 -17.4446 0 -0 9.21464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2269000 -11145.9 -321.894 69.1123 -321.894 -11579.9 109.273 74.5113 109.064 -13351.9 GPRESSURE: 2269000 958.995 -30.7757 229.242 -65.1275 318.488 57.3474 159.682 -181.201 -1279.91 PRESSAVG: 2269000 774.83 -35.0332 163.874 -35.0332 460.353 -30.5198 169.681 -29.7201 -1155.46 GPRESSAVG: 2269000 783.283 -33.4394 162.558 -31.9671 457.969 -26.7459 167.499 -35.4656 -1155.79 TIMING: 2269000 CPU: 52789.5, 0.02323/step Wall: 52789.5, 0.02323/step, 24.0753 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2269000 6374.0379 12330.3523 5046.5209 269.1029 -113494.7580 1244.1641 2.0978 0.0000 35114.9239 -53113.5581 307.6551 -88228.4820 -52933.2627 309.1786 -12025.8803 -0.8073 455472.4748 26.5760 28.4889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2269000 WRITING COORDINATES TO DCD FILE AT STEP 2269000 WRITING COORDINATES TO RESTART FILE AT STEP 2269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2269000 FINISHED WRITING RESTART VELOCITIES SMD 2269100 -23.437 -3.49293 -17.3988 0 -0 5.95839 PRESSURE: 2269100 -11428 -168.951 -91.3192 -168.951 -11450.8 -136.301 -83.2862 -133.724 -12963.1 GPRESSURE: 2269100 986.891 -261.278 -138.545 56.0733 656.756 -2.93017 -157.949 -155.305 -991.076 PRESSAVG: 2269100 576.211 -64.7954 88.5119 -64.7954 509.245 22.1276 95.1243 23.0928 -1133.95 GPRESSAVG: 2269100 569.042 -70.8255 92.737 -64.4548 516.22 21.9146 92.3624 22.0569 -1128.21 ENERGY: 2269100 6432.0047 12375.3494 5037.0943 269.4376 -113494.7621 1457.5555 2.2887 0.0000 34930.6546 -52990.3773 306.0407 -87921.0319 -52812.5318 308.6883 -11947.2899 217.5239 455136.6651 -16.1661 -14.3177 SMD 2269200 -23.672 -3.16009 -17.2712 0 0 -2.97709 PRESSURE: 2269200 -12350.1 -85.8988 -26.332 -85.8988 -11078.8 -185.974 -14.0473 -178.89 -13387.2 GPRESSURE: 2269200 213.004 -11.0576 14.085 -109.022 1016.2 -92.6073 179.409 68.9659 -1308.39 PRESSAVG: 2269200 633.214 -37.6145 -22.3198 -37.6145 487.697 -30.0305 -10.9036 -27.6052 -1149.12 GPRESSAVG: 2269200 636.706 -44.3332 -25.4521 -36.6438 487.137 -31.4583 3.73086 -24.2817 -1148.58 ENERGY: 2269200 6314.8360 12361.4010 5039.1496 267.1783 -113349.8005 1032.8787 1.7735 0.0000 35275.0070 -53057.5764 309.0577 -88332.5834 -52863.1141 309.4632 -12272.0204 -26.3957 455570.1804 -9.4027 -8.2468 SMD 2269300 -24.7053 -3.50403 -17.3332 0 -0 1.26649 PRESSURE: 2269300 -11906.4 -124.153 -176.006 -124.153 -11537.5 -244.467 -161.161 -238.555 -13170.5 GPRESSURE: 2269300 307.489 -74.2441 -196.859 -90.6519 560.862 -95.2729 15.0329 -26.7175 -933.731 PRESSAVG: 2269300 635.143 -95.4337 -82.5928 -95.4337 561.784 -16.3273 -73.5834 -10.3457 -1098.47 GPRESSAVG: 2269300 629.462 -95.6709 -79.5966 -89.0335 565.434 -10.0731 -79.6262 -13.3517 -1103.11 ENERGY: 2269300 6410.4062 12169.8100 5099.1055 252.3240 -113604.9841 1315.1892 1.4029 0.0000 35331.1965 -53025.5498 309.5500 -88356.7463 -52831.0732 309.5613 -12204.8024 -21.7935 455787.5252 32.8179 30.5940 SMD 2269400 -25.5444 -3.995 -17.3204 0 -0 0.306446 PRESSURE: 2269400 -11948.3 -173.847 15.9806 -173.847 -12056.3 -179.899 28.1015 -168.333 -13586.6 GPRESSURE: 2269400 389.361 -293.864 -44.6702 -137.408 194.233 -5.10843 -69.1788 -43.8159 -1238.83 PRESSAVG: 2269400 596.395 -103.051 2.71095 -103.051 410.702 37.1564 14.2196 48.8819 -1050.53 GPRESSAVG: 2269400 602.705 -94.0858 5.6944 -101.185 407.122 31.3416 8.47429 51.9875 -1052.68 ENERGY: 2269400 6428.2221 12243.6587 5023.6451 250.7809 -113569.4098 1299.5941 1.5153 0.0000 35274.3496 -53047.6439 309.0519 -88321.9935 -52862.0026 309.7565 -12530.3863 -218.4117 456243.5653 -14.4784 -14.2851 SMD 2269500 -25.9284 -3.93256 -17.0387 0 0 -19.3339 PRESSURE: 2269500 -11643.3 135.667 350.211 135.667 -12057.6 -92.7849 357.489 -76.232 -13105.3 GPRESSURE: 2269500 828.573 -45.5176 256.471 -115.07 296.94 -57.2313 355.939 145.228 -925.331 PRESSAVG: 2269500 720.891 -34.6825 52.9454 -34.6825 380.166 -37.25 60.0133 -24.2925 -1077.3 GPRESSAVG: 2269500 716.367 -44.0193 47.3389 -35.4 370.389 -37.4014 59.8548 -30.6586 -1070.64 ENERGY: 2269500 6370.3488 12303.4942 4980.5435 261.1561 -113306.9501 1118.9511 1.1741 0.0000 35145.1931 -53126.0892 307.9203 -88271.2823 -52938.9138 308.9800 -12268.7211 66.7272 456068.2038 7.9189 5.3732 SMD 2269600 -26.1177 -3.57815 -16.6159 0 0 -48.7798 PRESSURE: 2269600 -11035.3 -9.82223 -3.07242 -9.82223 -10999.1 -136.574 7.48772 -118.142 -13136.9 GPRESSURE: 2269600 1118.2 -19.5131 107.038 -13.7013 1149.04 -53.5588 -16.241 -22.5122 -968.155 PRESSAVG: 2269600 703.356 -93.9018 17.242 -93.9018 329.512 115.095 31.6905 134.66 -1023.68 GPRESSAVG: 2269600 699.986 -87.8263 9.58405 -90.4884 338.905 109.198 39.6401 136.083 -1032.17 ENERGY: 2269600 6347.6838 12221.1766 4977.1093 252.1947 -113533.0268 1299.4160 1.6464 0.0000 35279.7100 -53154.0899 309.0989 -88433.7999 -52962.0366 308.2914 -11723.7553 433.0266 454555.4706 3.0631 2.2395 SMD 2269700 -25.7534 -3.46994 -16.5015 0 0 -56.796 PRESSURE: 2269700 -11873.4 12.7801 2.25942 12.7801 -12262.2 124.356 8.7245 143.053 -13788.2 GPRESSURE: 2269700 -40.0615 -7.85602 157.054 16.1009 -307.378 -17.0596 248.571 163.402 -1648.94 PRESSAVG: 2269700 640.687 -54.609 80.6309 -54.609 428.606 133.169 84.9268 151.338 -1119.75 GPRESSAVG: 2269700 643.685 -51.7114 89.6124 -57.725 427.616 148.404 82.7063 148.755 -1117.21 ENERGY: 2269700 6463.0802 12285.7574 5055.6214 228.4899 -113247.4445 1015.2805 1.7408 0.0000 35105.6016 -53091.8726 307.5734 -88197.4743 -52908.5485 309.0377 -12641.2415 -665.4616 457184.2408 -16.8180 -15.3026 SMD 2269800 -24.9215 -3.15983 -16.7914 0 0 -36.7242 PRESSURE: 2269800 -10959.7 -198.457 127.09 -198.457 -11603 -179.298 135.332 -162.439 -13248.5 GPRESSURE: 2269800 1180.97 -39.1625 50.1524 -47.3099 433.614 -31.4228 32.5459 41.6766 -741.214 PRESSAVG: 2269800 791.709 -40.4407 97.854 -40.4407 342.23 238.511 105.152 256.582 -1065.08 GPRESSAVG: 2269800 791.663 -36.9045 93.1114 -33.0442 344.679 228.125 100.556 264.256 -1058.21 ENERGY: 2269800 6437.7802 12212.6846 5058.4810 246.5100 -113046.3731 925.1658 1.7285 0.0000 35074.9722 -53089.0508 307.3051 -88164.0230 -52904.8552 307.5589 -11937.0700 291.1220 456548.1984 22.9538 26.0442 SMD 2269900 -24.6722 -3.01061 -17.3044 0 0 -1.15422 PRESSURE: 2269900 -11733.4 -227.135 437.335 -227.135 -11821 17.0538 457.022 32.8697 -13928.9 GPRESSURE: 2269900 315.206 -92.5795 111.411 6.5314 464.242 42.5545 311.883 246.715 -1529.46 PRESSAVG: 2269900 638.994 -98.7724 26.4819 -98.7724 456.062 100.709 37.8526 118.295 -1072.82 GPRESSAVG: 2269900 638.97 -101.508 32.0005 -114.263 452.112 100.988 34.4102 121.395 -1079.86 ENERGY: 2269900 6496.7912 12319.5751 5003.9673 259.7507 -113225.3598 967.1593 2.7431 0.0000 35097.0863 -53078.2868 307.4988 -88175.3731 -52890.6235 308.7326 -12494.4524 -250.0048 456294.9544 7.4128 3.7404 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2270000 -24.5183 -2.77684 -17.227 0 0 -6.59749 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2270000 -11303.9 -506.432 153.432 -506.432 -11844.5 -113.518 166.908 -99.7543 -13198.8 GPRESSURE: 2270000 764.506 -196.195 40.4885 -336.799 835.307 -24.9287 84.3271 -31.5863 -867.202 PRESSAVG: 2270000 598.267 18.6369 101.937 18.6369 536.26 73.3988 122.165 87.4507 -1091.78 GPRESSAVG: 2270000 608.42 16.2989 98.0902 21.2501 536.064 79.4932 113.061 84.6179 -1094.23 TIMING: 2270000 CPU: 52812.7, 0.0231994/step Wall: 52812.7, 0.0231994/step, 24.0372 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270000 6394.0959 12318.4870 4958.2568 245.8584 -113762.0157 1379.3125 1.9027 0.0000 35346.2255 -53117.8769 309.6816 -88464.1023 -52934.5054 309.7956 -12115.7263 244.2036 454649.8171 14.2486 16.7503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2270000 WRITING COORDINATES TO DCD FILE AT STEP 2270000 WRITING COORDINATES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART VELOCITIES SMD 2270100 -24.7551 -2.71748 -17.0741 0 0 -17.292 PRESSURE: 2270100 -11757.9 -198.378 -386.581 -198.378 -12161 152.962 -377.284 154.61 -12984.7 GPRESSURE: 2270100 570.298 142.268 -268.785 -82.031 331.457 129.663 -291.955 197.006 -685.409 PRESSAVG: 2270100 608.601 -57.1352 25.106 -57.1352 539.771 82.4785 34.3182 90.2437 -1149.32 GPRESSAVG: 2270100 599.299 -49.7473 28.6306 -47.5991 544.317 81.6783 45.5761 81.5421 -1140.34 ENERGY: 2270100 6423.4398 12223.5778 5045.4795 226.6258 -113627.1034 1352.2059 2.2782 0.0000 35273.5523 -53079.9441 309.0449 -88353.4964 -52894.5051 308.6396 -12301.1883 72.1152 455019.0366 -0.3145 1.0936 SMD 2270200 -25.0754 -2.68982 -16.9145 0 0 -28.4546 PRESSURE: 2270200 -11799.8 53.1178 202.245 53.1178 -11763.8 74.5195 205.747 76.1696 -12841.4 GPRESSURE: 2270200 901.219 202.845 171.009 90.595 542.816 178.004 348.693 237.781 -619.678 PRESSAVG: 2270200 585.991 -0.668097 55.4785 -0.668097 427.181 152.678 61.4688 155.424 -1074.51 GPRESSAVG: 2270200 585.804 -0.776148 55.8796 -2.97828 412.798 148.823 59.5393 166.847 -1079.66 ENERGY: 2270200 6357.0969 12312.9658 5025.4076 231.2450 -113987.3040 1499.5914 1.9351 0.0000 35533.2071 -53025.8550 311.3199 -88559.0621 -52836.1856 309.6401 -12134.9876 274.7858 454619.5517 -20.4458 -27.0179 SMD 2270300 -25.4009 -2.98581 -16.765 0 0 -38.906 PRESSURE: 2270300 -12163 -319.205 380.796 -319.205 -12157.6 -111.354 400.644 -106.608 -13433.4 GPRESSURE: 2270300 362.647 -131.423 94.486 -193.395 141.352 -38.0884 363.76 90.0128 -1402.65 PRESSAVG: 2270300 734.193 15.398 -2.70288 15.398 323.879 68.5352 11.4073 70.1031 -1015.14 GPRESSAVG: 2270300 736.595 9.51322 1.68517 2.35064 334.199 69.5759 16.8396 69.9918 -1012.88 ENERGY: 2270300 6452.0847 12311.5659 5021.6760 255.6164 -113468.6075 958.0779 1.8397 0.0000 35419.0641 -53048.6828 310.3198 -88467.7469 -52858.3088 309.4263 -12584.6476 -299.5498 455018.6701 14.3110 19.3052 SMD 2270400 -25.5014 -3.25488 -16.842 0 0 -33.6251 PRESSURE: 2270400 -11158.3 -379.382 221.682 -379.382 -11512.9 -84.1031 241.315 -71.6999 -11982.1 GPRESSURE: 2270400 997.619 -1.433 21.5113 -198.974 524.268 -22.1199 -25.666 -198.735 -63.9432 PRESSAVG: 2270400 651.065 -7.73711 155.485 -7.73711 321.055 100.312 175.075 112.146 -938.808 GPRESSAVG: 2270400 645.806 -6.316 155.096 5.37772 324.555 102.974 170.885 115.512 -948.26 ENERGY: 2270400 6395.9849 12284.1085 5032.1834 242.2392 -113702.1627 1455.5336 1.8295 0.0000 35290.5523 -52999.7313 309.1939 -88290.2836 -52815.4344 309.2918 -11551.0984 485.9810 454925.3058 11.1039 7.3672 SMD 2270500 -25.626 -2.95026 -16.9145 0 0 -28.6603 PRESSURE: 2270500 -11838.3 -213.912 76.931 -213.912 -12065 44.8944 84.9046 55.9167 -12925.1 GPRESSURE: 2270500 533.171 -75.0366 -13.5167 68.1581 194.469 161.889 -10.1711 120.869 -833.687 PRESSAVG: 2270500 629.779 1.59505 8.93744 1.59505 393.859 -16.2451 25.3157 -2.61684 -981.765 GPRESSAVG: 2270500 634.928 9.16484 -1.83621 0.148243 377.216 -18.4897 19.8185 -9.99922 -972.211 ENERGY: 2270500 6396.1636 12211.1062 5003.7852 245.3627 -113862.0791 1362.3279 0.8722 0.0000 35497.8680 -53144.5933 311.0102 -88642.4614 -52952.9810 309.3474 -12276.1638 -35.3492 454792.7344 13.9579 13.3112 SMD 2270600 -25.7112 -2.45283 -16.6334 0 0 -48.2633 PRESSURE: 2270600 -11762.8 -52.3618 130.022 -52.3618 -11964.9 2.4414 130.878 2.97974 -13322 GPRESSURE: 2270600 733.71 107.685 -67.5168 127.824 661.118 -22.8204 46.5993 61.7701 -1060.78 PRESSAVG: 2270600 687.733 -16.6366 75.4073 -16.6366 304.719 4.08246 79.7088 8.43567 -971.928 GPRESSAVG: 2270600 697.2 -28.0107 75.8565 -23.1977 318.092 -1.69947 91.7856 15.6336 -969.891 ENERGY: 2270600 6432.9121 12262.6024 5023.7656 242.5879 -113609.9599 1170.0076 0.5989 0.0000 35270.3854 -53207.1000 309.0172 -88477.4854 -53019.5409 308.9694 -12349.9097 111.3482 455206.5158 6.8413 15.1338 SMD 2270700 -25.5484 -2.16219 -16.4456 0 0 -61.3777 PRESSURE: 2270700 -11410.6 -334.091 349.79 -334.091 -11804.5 -1.24951 350.383 3.88682 -13500.9 GPRESSURE: 2270700 869.504 -250.509 163.631 -315.285 563.192 101.124 155.983 7.34013 -1328.81 PRESSAVG: 2270700 748.846 -70.6316 139.938 -70.6316 429.35 154.672 151.984 152.932 -1129.76 GPRESSAVG: 2270700 732.794 -68.8768 151.78 -64.7321 424.823 156.52 154.112 143.759 -1128.97 ENERGY: 2270700 6389.9998 12411.9413 4989.1398 263.5274 -113731.2034 1251.7539 0.9922 0.0000 35277.0106 -53146.8385 309.0752 -88423.8490 -52961.5126 309.1804 -12238.7024 34.6297 454694.0850 16.1451 9.5481 SMD 2270800 -25.585 -2.05969 -16.4083 0 0 -64.0411 PRESSURE: 2270800 -11419.4 -69.2748 47.4411 -69.2748 -11899.9 -182.225 51.3589 -186.669 -13530.8 GPRESSURE: 2270800 792.664 16.247 29.4112 -259.002 394.453 -53.8203 -58.4925 -5.49978 -1464.8 PRESSAVG: 2270800 528.24 -111.345 225.103 -111.345 504.878 25.5614 229.405 23.8387 -1089.29 GPRESSAVG: 2270800 537.648 -102.7 216.015 -115.953 509.635 25.1502 217.079 26.2361 -1103.78 ENERGY: 2270800 6477.1895 12257.8695 5024.5733 239.3585 -113465.1302 1134.9056 1.0724 0.0000 35229.5652 -53100.5962 308.6595 -88330.1614 -52917.4341 309.0770 -12283.3909 -92.5624 454805.6388 -18.7257 -18.8326 SMD 2270900 -25.6702 -2.17429 -16.359 0 0 -67.5312 PRESSURE: 2270900 -11185.9 33.9086 -305.635 33.9086 -11898.4 -271.946 -304.936 -266.717 -13006.5 GPRESSURE: 2270900 722.34 -164.23 -119.843 -107.683 496.513 -272.029 -91.3862 -211.246 -816.334 PRESSAVG: 2270900 658.254 -27.5519 11.4077 -27.5519 450.889 83.3299 21.7301 81.2468 -1120.71 GPRESSAVG: 2270900 653.68 -31.5114 18.6524 -17.453 448.273 88.945 24.369 87.5922 -1113.49 ENERGY: 2270900 6474.7297 12259.2772 5071.4168 242.0700 -113617.5516 1224.8482 1.4961 0.0000 35237.0443 -53106.6693 308.7251 -88343.7135 -52917.8898 309.1265 -12030.2637 134.1729 454137.9528 -3.8547 -3.8466 SMD 2271000 -25.5368 -2.55368 -16.6396 0 0 -48.1104 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2271000 -11489.2 -167.293 325.059 -167.293 -11784.5 -0.786776 332.685 -3.59947 -13334.2 GPRESSURE: 2271000 511.224 -285.274 204.632 -187.53 391.144 -140.834 346.986 -17.6362 -1168.75 PRESSAVG: 2271000 680.347 -79.1457 114.311 -79.1457 338.907 -3.6931 120.01 -2.2722 -1067.73 GPRESSAVG: 2271000 684.795 -83.2429 113.083 -85.5322 335.758 -0.887703 119.913 5.12332 -1066.31 TIMING: 2271000 CPU: 52836, 0.0232873/step Wall: 52836, 0.0232873/step, 24.1217 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2271000 6358.7315 12276.7226 5039.6026 259.9883 -113574.6336 1028.5201 0.6116 0.0000 35443.6804 -53166.7764 310.5355 -88610.4568 -52973.3505 309.8066 -12202.6528 -88.7949 455733.9620 -16.1589 -15.2524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2271000 WRITING COORDINATES TO DCD FILE AT STEP 2271000 WRITING COORDINATES TO RESTART FILE AT STEP 2271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2271000 FINISHED WRITING RESTART VELOCITIES SMD 2271100 -25.6872 -3.27239 -16.6487 0 0 -47.5418 PRESSURE: 2271100 -11828.5 -194.804 159.244 -194.804 -11658.2 -96.9622 175.826 -94.917 -13226.8 GPRESSURE: 2271100 417.359 -115.784 98.6045 -173.243 367.138 -57.9285 202.123 -84.7811 -1168.23 PRESSAVG: 2271100 780.078 -86.5905 147.271 -86.5905 343.368 16.9631 160.638 14.9969 -1056.31 GPRESSAVG: 2271100 786.846 -79.189 148.444 -85.6383 341.512 10.4073 161.976 12.5361 -1056.12 ENERGY: 2271100 6387.8870 12242.4038 5046.9912 250.2977 -113672.9864 1205.4082 1.5001 0.0000 35361.2228 -53177.2756 309.8130 -88538.4984 -52978.3190 308.9464 -12237.8282 -127.9103 455239.2628 22.3793 24.0803 SMD 2271200 -25.6968 -3.78629 -17.0837 0 0 -17.3886 PRESSURE: 2271200 -12066.4 95.4202 150.453 95.4202 -11857 38.007 167.619 38.9051 -13658.9 GPRESSURE: 2271200 355.024 74.0749 -75.7664 -48.1625 481.471 -69.772 204.837 95.0029 -1300.54 PRESSAVG: 2271200 621.909 73.2716 195.388 73.2716 535.947 96.2748 215.749 98.9125 -1116.36 GPRESSAVG: 2271200 619.709 71.1084 186.253 58.7129 543.977 90.9716 217.165 85.4753 -1112.21 ENERGY: 2271200 6498.7317 12184.8562 4962.8955 237.4055 -113599.9336 1313.4114 0.6157 0.0000 35281.4598 -53120.5579 309.1142 -88402.0177 -52934.7073 309.0174 -12527.4375 -154.6808 456074.7917 13.8335 17.1601 SMD 2271300 -25.7808 -3.69775 -17.206 0 0 -8.96607 PRESSURE: 2271300 -11580.6 -99.5978 41.2625 -99.5978 -11824.2 -237.716 48.1422 -237.495 -12570.8 GPRESSURE: 2271300 773.252 -131.202 -7.92015 -78.069 565.035 -46.6647 87.1247 21.4332 -373.885 PRESSAVG: 2271300 576.264 -17.5735 150.627 -17.5735 336.059 7.54812 159.706 11.4591 -924.521 GPRESSAVG: 2271300 577.936 -18.8393 159.327 4.48576 334.921 9.18631 159.324 19.7399 -932.494 ENERGY: 2271300 6368.0152 12300.4268 5005.5313 253.7538 -113563.0031 1185.7631 0.6358 0.0000 35252.1758 -53196.7012 308.8576 -88448.8771 -53004.1287 309.3816 -11991.8662 321.4672 453779.4174 -4.0660 -6.5457 SMD 2271400 -25.8581 -3.14799 -16.7898 0 0 -37.9504 PRESSURE: 2271400 -11753.7 -234.183 178.951 -234.183 -12327.5 -130.59 177.415 -138.968 -13399 GPRESSURE: 2271400 577.321 -233.196 207.637 -272.371 261.257 -41.0804 18.8607 9.28308 -1225.12 PRESSAVG: 2271400 772.967 -38.3964 125.447 -38.3964 436.237 -45.4293 127.922 -52.4004 -1207.12 GPRESSAVG: 2271400 768.222 -47.8436 129.563 -39.8 437.67 -43.7315 127.168 -57.5667 -1199.95 ENERGY: 2271400 6340.0835 12303.3989 5017.1470 252.5095 -113529.9982 1185.1537 1.3076 0.0000 35292.1979 -53138.2000 309.2083 -88430.3979 -52947.9337 308.9830 -12493.4154 -128.8485 453374.7692 0.6961 1.9790 SMD 2271500 -25.7106 -2.60288 -16.8548 0 0 -33.5059 PRESSURE: 2271500 -11762 -130.839 339.156 -130.839 -11942.6 -190.249 329.488 -202.566 -12743.7 GPRESSURE: 2271500 430.961 40.5594 265.481 -245.293 522.887 -35.2261 166.686 -102.313 -547.883 PRESSAVG: 2271500 694.814 -50.4908 116.692 -50.4908 500.216 16.733 112.021 6.26952 -1105.32 GPRESSAVG: 2271500 694.526 -47.7036 107.11 -60.6771 491.624 14.5026 120.075 6.17391 -1110.99 ENERGY: 2271500 6316.4662 12311.8396 5100.4283 234.2824 -113455.4545 1199.4446 3.5830 0.0000 35054.8202 -53234.5901 307.1285 -88289.4103 -53049.6942 308.7046 -12149.4126 135.3214 454483.5176 29.9037 25.0541 SMD 2271600 -25.6481 -2.63104 -16.4677 0 0 -60.4679 PRESSURE: 2271600 -11443.4 -110.021 93.2156 -110.021 -12191.3 -101.83 76.9401 -113.847 -13076 GPRESSURE: 2271600 789.198 67.2965 149.797 38.0521 201.207 -106.005 172.318 -86.8456 -773.723 PRESSAVG: 2271600 506.855 -38.6645 39.2975 -38.6645 435.575 -51.7017 26.6839 -62.3894 -964.888 GPRESSAVG: 2271600 501.915 -39.7278 46.952 -22.6506 438.839 -45.4857 24.2085 -70.1002 -963.902 ENERGY: 2271600 6447.8794 12280.4980 5083.2752 228.5535 -113709.5750 1279.1007 4.0339 0.0000 35211.9907 -53174.2436 308.5056 -88386.2343 -52992.8633 309.0770 -12236.8686 72.2276 453961.9030 -7.4860 -7.7163 SMD 2271700 -25.7529 -3.04053 -16.1529 0 0 -82.4063 PRESSURE: 2271700 -11275.3 -280.319 107.489 -280.319 -12131.3 -348.37 103.625 -356.157 -13201 GPRESSURE: 2271700 914.97 -62.0671 200.274 -144.693 88.8502 -42.3144 78.5695 -188.195 -1060.17 PRESSAVG: 2271700 707.752 -45.072 98.252 -45.072 360.859 -99.6987 90.9075 -110.211 -1029.72 GPRESSAVG: 2271700 709.106 -40.05 95.3258 -57.6408 363.651 -97.283 91.4925 -99.5428 -1029.59 ENERGY: 2271700 6360.7469 12368.6484 4992.3014 239.2135 -113789.7663 1347.5012 1.6057 0.0000 35286.6408 -53193.1085 309.1596 -88479.7493 -53013.1873 309.4308 -12202.5647 -18.7840 453790.6612 12.9632 14.3884 SMD 2271800 -25.8056 -3.00587 -15.9819 0 0 -94.3604 PRESSURE: 2271800 -11300.4 -161.158 -111.167 -161.158 -11433.9 12.7986 -108.175 11.9169 -12815.7 GPRESSURE: 2271800 1081.81 -117.108 -138.083 10.9506 737.572 -88.7169 -18.3122 -85.5915 -754.785 PRESSAVG: 2271800 677.067 1.29332 50.5079 1.29332 416.471 -29.0071 53.7844 -34.0347 -1084.25 GPRESSAVG: 2271800 675.265 2.66435 56.4607 1.17457 418.462 -21.5903 45.3084 -35.8296 -1084.25 ENERGY: 2271800 6342.9678 12316.7846 4984.8311 241.8417 -113705.4896 1316.0575 0.8772 0.0000 35294.1714 -53207.9583 309.2256 -88502.1296 -53016.6560 308.9652 -11849.9845 354.8665 454181.4874 3.0963 3.1576 SMD 2271900 -25.5621 -2.60935 -16.5304 0 0 -56.3208 PRESSURE: 2271900 -11188.1 -4.12745 44.4581 -4.12745 -11987.3 39.1714 49.0687 45.0878 -13527.1 GPRESSURE: 2271900 857.399 -127.027 -118.042 -91.4549 485.852 75.1518 -278.469 244.663 -1386.05 PRESSAVG: 2271900 728.323 -51.9211 54.7164 -51.9211 357.801 -16.9317 60.5686 -11.7524 -1173.84 GPRESSAVG: 2271900 739.057 -60.1591 51.7608 -52.4775 356.324 -29.6524 69.7654 -14.1099 -1177.62 ENERGY: 2271900 6410.7604 12316.3904 4995.8064 257.3052 -113335.8330 1034.4840 1.0620 0.0000 35194.9939 -53125.0306 308.3566 -88320.0245 -52943.3095 308.7547 -12234.1756 -14.2658 455635.2715 -29.2372 -27.4129 SMD 2272000 -25.0391 -2.35793 -16.976 0 0 -25.4282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2272000 -11401.5 225.519 427.493 225.519 -11677.8 103.341 428.974 113.21 -13746.4 GPRESSURE: 2272000 655.391 -72.0334 263.959 124.477 619.408 194.672 275.097 183.026 -1195.82 PRESSAVG: 2272000 625.923 30.7578 -14.3104 30.7578 483.195 -9.27497 -10.9458 -1.63858 -1099.51 GPRESSAVG: 2272000 621.321 18.2774 -15.7221 30.9752 486.005 -7.49469 -24.2049 -5.64119 -1095.18 TIMING: 2272000 CPU: 52859.4, 0.0233976/step Wall: 52859.4, 0.0233976/step, 24.2295 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2272000 6349.9796 12249.9459 5019.2562 237.1736 -113620.9794 1308.9293 1.0182 0.0000 35308.2288 -53146.4478 309.3487 -88454.6766 -52957.1708 308.7061 -12275.2341 26.3258 454693.1685 3.2043 4.0483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2272000 WRITING COORDINATES TO DCD FILE AT STEP 2272000 WRITING COORDINATES TO RESTART FILE AT STEP 2272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2272000 FINISHED WRITING RESTART VELOCITIES SMD 2272100 -25.4259 -2.54151 -16.3398 0 0 -69.7011 PRESSURE: 2272100 -11620.2 56.5288 157.182 56.5288 -11986.4 -158.311 167.498 -152.067 -14122.8 GPRESSURE: 2272100 647.313 54.0956 75.9716 -124.217 41.9061 -124.04 84.189 49.5816 -1724.61 PRESSAVG: 2272100 692.182 83.1897 151.114 83.1897 467.991 -69.9907 156.747 -62.721 -1137.23 GPRESSAVG: 2272100 687.593 93.6606 146.617 78.5805 460.516 -58.7909 167.145 -63.4107 -1123.6 ENERGY: 2272100 6382.5286 12335.6972 5007.4016 244.3724 -113145.0476 881.8525 1.4264 0.0000 35119.9469 -53171.8220 307.6991 -88291.7689 -52985.2110 308.4998 -12576.4931 -345.1305 455981.7073 7.6486 8.1707 SMD 2272200 -25.2529 -2.76909 -16.2308 0 0 -77.3463 PRESSURE: 2272200 -12084.6 570.704 -67.0973 570.704 -12105.1 -252.584 -58.169 -245.468 -13549.7 GPRESSURE: 2272200 443.768 366.983 11.4522 587.714 67.2582 -311.459 -4.95545 -228.063 -1646.84 PRESSAVG: 2272200 717.615 97.5342 10.3916 97.5342 404.836 -19.8538 20.6299 -14.4196 -1124.59 GPRESSAVG: 2272200 719.068 104.381 22.6195 102.123 418.074 -33.4762 5.22866 -15.808 -1139.93 ENERGY: 2272200 6458.5768 12350.0273 5029.8991 260.4092 -113247.9686 1023.0634 1.3110 0.0000 34963.9445 -53160.7373 306.3323 -88124.6818 -52984.7058 308.4493 -12579.7871 -378.6049 455330.4219 -0.7125 -0.9286 LDB: ============= START OF LOAD BALANCING ============== 52908.5 LDB: ============== END OF LOAD BALANCING =============== 52908.5 SMD 2272300 -24.2695 -2.97842 -16.7733 0 0 -39.722 PRESSURE: 2272300 -11299.4 -112.259 44.3975 -112.259 -11757.7 199.906 52.3878 207.133 -13280.7 GPRESSURE: 2272300 859.996 -138.439 12.1055 -25.2115 587.529 198.769 -47.1914 101.871 -1020.92 PRESSAVG: 2272300 639.834 29.785 18.8604 29.785 471.474 14.1061 25.3277 20.9422 -1045.54 GPRESSAVG: 2272300 642.076 39.9827 13.6376 33.8362 467.03 13.0373 38.6852 22.7156 -1047 ENERGY: 2272300 6341.1035 12235.6176 5096.4461 239.3900 -113320.8419 1139.2062 1.1249 0.0000 35126.0408 -53141.9127 307.7525 -88267.9535 -52955.1807 308.0152 -12112.5889 142.2018 455052.7605 21.9240 20.7037 LDB: ============= START OF LOAD BALANCING ============== 52910.8 LDB: TIME 52910.8 LOAD: AVG 1.54048 MAX 1.57964 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2553 LDB: TIME 52910.8 LOAD: AVG 1.54048 MAX 1.57964 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2553 LDB: ============== END OF LOAD BALANCING =============== 52910.8 SMD 2272400 -23.8946 -3.36315 -16.8946 0 0 -31.3652 PRESSURE: 2272400 -11468.1 -480.2 44.9479 -480.2 -11961.7 -494.213 49.7605 -484.985 -13559.7 GPRESSURE: 2272400 855.804 -352.964 -36.3616 -193.373 307.021 -353.833 -96.2527 -328.098 -1142.99 PRESSAVG: 2272400 780.614 -87.8338 -77.2161 -87.8338 481.638 -47.1727 -70.9127 -40.5845 -1194.26 GPRESSAVG: 2272400 773.787 -99.5562 -81.878 -87.644 483.713 -40.8827 -79.8766 -31.805 -1193.38 ENERGY: 2272400 6332.5574 12323.1423 5093.9065 238.9690 -113454.7583 1168.3313 0.7337 0.0000 35166.8300 -53130.2882 308.1099 -88297.1182 -52942.0875 308.6718 -12329.8402 6.6123 454137.2305 22.6633 21.3733 SMD 2272500 -24.1126 -3.35997 -16.6997 0 0 -44.9736 PRESSURE: 2272500 -12013.6 -425.806 -77.0357 -425.806 -11715.1 36.9507 -78.9291 47.0236 -13520.8 GPRESSURE: 2272500 413.829 -221.296 28.1492 -208.474 554.528 17.0698 -91.394 125.681 -1218.28 PRESSAVG: 2272500 658.356 -86.36 29.2783 -86.36 464.693 -20.7037 32.2438 -14.6678 -1100.87 GPRESSAVG: 2272500 671.322 -87.9747 31.0806 -96.4977 460.975 -25.2795 32.2169 -8.60569 -1102.61 ENERGY: 2272500 6442.1299 12200.0671 5033.8608 239.4118 -113087.7828 1085.2840 1.0468 0.0000 35017.7690 -53068.2134 306.8039 -88085.9824 -52887.9644 307.9035 -12416.5029 -83.3076 454996.6358 7.3946 9.8956 SMD 2272600 -24.4326 -3.35417 -16.6123 0 0 -51.1192 PRESSURE: 2272600 -12101.4 -169.015 -240.572 -169.015 -11909 -37.1866 -240.245 -29.3849 -13650.5 GPRESSURE: 2272600 273.887 82.281 46.9162 155.656 372.78 25.0645 56.7872 -141.221 -1511.1 PRESSAVG: 2272600 788.589 40.4302 -80.932 40.4302 622.834 28.6252 -85.0525 36.5758 -1357.06 GPRESSAVG: 2272600 774.403 38.5669 -81.6622 39.0808 623.884 24.6503 -77.31 32.5302 -1355.8 ENERGY: 2272600 6467.7455 12261.5542 5088.8211 243.3613 -113307.2451 1026.2435 0.9308 0.0000 35204.9592 -53013.6293 308.4440 -88218.5886 -52826.5203 309.0864 -12553.5990 -288.1434 455577.5876 18.1215 14.1611 SMD 2272700 -25.1873 -3.13688 -16.5632 0 0 -54.597 PRESSURE: 2272700 -11518.1 -85.544 -333.285 -85.544 -11819.3 -360.014 -323.759 -353.512 -13445 GPRESSURE: 2272700 711.407 91.4102 -171.301 132.33 232.977 -270.724 -176.917 -156.972 -1382.15 PRESSAVG: 2272700 712.739 10.6434 -4.15447 10.6434 593.882 21.4743 2.99766 29.1765 -1360.37 GPRESSAVG: 2272700 720.55 9.88944 -5.0555 12.8796 586.373 26.5414 1.83269 22.7877 -1363.46 ENERGY: 2272700 6446.6942 12316.8573 5116.8433 248.9646 -113486.9921 1233.7879 0.7435 0.0000 35152.7104 -52970.3908 307.9862 -88123.1012 -52783.2571 310.0147 -12260.8173 -145.9234 455120.0940 -17.9178 -18.8445 SMD 2272800 -25.3283 -3.24863 -16.6749 0 0 -46.9047 PRESSURE: 2272800 -11113 550.034 -258.629 550.034 -10963.1 -158.618 -256.362 -151.468 -13333.2 GPRESSURE: 2272800 855.08 296.691 -224.682 299.584 965.514 -79.6728 -171.6 -87.4633 -1237.49 PRESSAVG: 2272800 797.8 19.3101 -176.498 19.3101 560.238 -50.2728 -167.869 -39.2035 -1344.28 GPRESSAVG: 2272800 795.341 22.2158 -179.703 19.8166 566.244 -51.633 -169.609 -39.295 -1335.96 ENERGY: 2272800 6409.8966 12183.6889 5051.9764 245.7386 -113385.2998 1301.1733 0.3365 0.0000 35253.7992 -52938.6902 308.8719 -88192.4894 -52754.4136 308.8536 -11803.1420 194.3671 455733.4188 4.5849 8.5425 SMD 2272900 -25.6128 -3.81782 -16.7514 0 0 -41.6577 PRESSURE: 2272900 -11379.8 63.5881 148.303 63.5881 -11678.7 -180.297 156.161 -173.982 -13527.2 GPRESSURE: 2272900 503.408 -18.854 137.523 -53.7542 309.195 -94.7799 45.9948 -10.3529 -1326.98 PRESSAVG: 2272900 687.511 106.744 -69.4438 106.744 530.191 -60.338 -65.2138 -54.9708 -1230.12 GPRESSAVG: 2272900 694.761 100.637 -65.7253 102.329 527.857 -57.4138 -64.4815 -48.8272 -1227.03 ENERGY: 2272900 6401.7099 12188.7318 5117.1078 249.9379 -113121.0096 957.0136 0.6817 0.0000 35232.2290 -52973.5978 308.6829 -88205.8268 -52788.5417 308.8851 -12195.2157 -171.4591 455534.0519 -4.1392 -1.4700 SMD 2273000 -25.9298 -3.52075 -17.227 0 0 -8.68465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2273000 -11352.5 -183.768 -414.289 -183.768 -11919.6 236.561 -415.633 239.243 -13300.8 GPRESSURE: 2273000 727.828 -147.742 -234.197 -270.206 545.05 121.207 -165.592 103.332 -962.289 PRESSAVG: 2273000 770.505 8.86534 -184.82 8.86534 506.264 25.1136 -182.76 29.0498 -1150.06 GPRESSAVG: 2273000 768.522 14.704 -172.6 8.48443 516.469 18.0731 -175.867 17.2497 -1156.03 TIMING: 2273000 CPU: 52882.7, 0.0232809/step Wall: 52882.7, 0.0232809/step, 24.1022 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2273000 6362.5920 12310.2585 5032.3970 240.3246 -113261.7925 1031.9446 0.3848 0.0000 35329.4137 -52954.4774 309.5344 -88283.8911 -52772.3293 308.6428 -12190.9656 103.5293 454485.6377 42.2346 42.9868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2273000 WRITING COORDINATES TO DCD FILE AT STEP 2273000 WRITING COORDINATES TO RESTART FILE AT STEP 2273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2273000 FINISHED WRITING RESTART VELOCITIES SMD 2273100 -26.2807 -3.11547 -17.3214 0 0 -2.1975 PRESSURE: 2273100 -11810.3 247.187 -107.367 247.187 -12254.8 -151.274 -98.4424 -155.012 -13752.6 GPRESSURE: 2273100 225.478 26.5724 -77.2625 262.239 164.2 -196.457 101.458 -52.0406 -1454.99 PRESSAVG: 2273100 676.918 169.068 -31.7386 169.068 495.286 -45.6285 -28.5033 -42.1945 -1097.22 GPRESSAVG: 2273100 673.175 168.725 -46.0002 171.42 492.769 -42.8464 -41.1418 -38.8884 -1097.88 ENERGY: 2273100 6366.0429 12182.9628 5013.7921 256.0803 -112845.4261 793.2901 0.0733 0.0000 35284.5040 -52948.6806 309.1409 -88233.1846 -52755.8020 308.8916 -12605.8669 -355.1051 455776.1399 24.9952 22.6894 SMD 2273200 -26.248 -3.12279 -17.3835 0 -0 2.05067 PRESSURE: 2273200 -11385.9 -54.4471 -194.632 -54.4471 -12049.5 -110.633 -186.156 -106.672 -13407.1 GPRESSURE: 2273200 1237.21 -18.6866 189.664 81.2933 410.787 -11.6926 65.8632 0.474793 -1033.11 PRESSAVG: 2273200 657.958 62.376 -83.3124 62.376 438.141 -5.81819 -78.1501 -4.07642 -1135.9 GPRESSAVG: 2273200 663.434 67.9424 -83.5215 65.1652 434.697 -7.91111 -75.1875 6.19292 -1136.89 ENERGY: 2273200 6391.3663 12305.3087 5029.4065 240.5611 -113264.0222 1066.5773 0.9693 0.0000 35325.9202 -52903.9127 309.5037 -88229.8329 -52712.7323 309.4227 -12280.8247 204.9634 455208.9552 -13.2661 -12.9184 SMD 2273300 -26.1513 -3.03365 -17.13 0 0 -15.6323 PRESSURE: 2273300 -11637.4 -68.8619 -267.947 -68.8619 -12203.7 -200.145 -266.307 -192.926 -13341.3 GPRESSURE: 2273300 866.231 -174.455 -98.1395 2.57362 464.33 -82.9536 -140.363 -87.3862 -1020.61 PRESSAVG: 2273300 823.385 -54.4436 -88.422 -54.4436 315.069 -1.62645 -84.7298 4.31603 -1124.43 GPRESSAVG: 2273300 812.344 -57.8881 -85.3734 -45.1122 314.31 11.2849 -86.5601 7.36835 -1119.75 ENERGY: 2273300 6394.9946 12358.5641 5042.6951 243.4910 -113511.7730 1374.2864 0.7990 0.0000 35265.6062 -52831.3366 308.9753 -88096.9428 -52649.8833 309.7975 -12394.1103 103.3172 454867.9806 4.6738 2.3029 SMD 2273400 -25.918 -2.74877 -16.6787 0 0 -47.061 PRESSURE: 2273400 -11510.3 91.7525 348.656 91.7525 -12200.8 -161.556 351.359 -151.87 -13621.4 GPRESSURE: 2273400 936.544 117.125 297.508 85.0069 290.267 -168.364 368.505 -48.6491 -992.683 PRESSAVG: 2273400 774.909 84.4846 33.2415 84.4846 386.373 1.26557 48.0756 4.65758 -1124.46 GPRESSAVG: 2273400 774.66 77.9933 32.6128 76.5049 386.675 -17.4886 46.8631 2.51698 -1126.7 ENERGY: 2273400 6422.9844 12254.0440 5017.8918 253.8349 -113347.2011 1353.3602 1.2703 0.0000 35253.5002 -52790.3153 308.8692 -88043.8155 -52608.9959 310.2024 -12444.1498 78.0429 455127.8906 12.2735 11.5464 SMD 2273500 -25.2458 -2.02786 -16.7868 0 0 -39.6188 PRESSURE: 2273500 -10921 -25.8923 116.699 -25.8923 -11080.5 -212.106 118.328 -203.437 -13682.4 GPRESSURE: 2273500 1311.07 261.046 81.1983 183.803 870.923 -43.1943 -22.7774 -13.6138 -907.58 PRESSAVG: 2273500 758.668 83.2369 108.285 83.2369 313.33 -33.4344 110.567 -23.7909 -1128.09 GPRESSAVG: 2273500 762.9 84.3752 97.4543 79.0656 312.71 -32.6006 120.278 -27.5233 -1132.37 ENERGY: 2273500 6347.7222 12216.7156 5080.0869 245.2775 -113510.2841 1545.8839 1.1896 0.0000 35217.7749 -52855.6333 308.5562 -88073.4082 -52682.3564 309.4548 -11894.6265 424.8055 454564.4772 -18.6973 -18.9203 SMD 2273600 -25.1123 -1.62157 -16.7299 0 0 -43.6391 PRESSURE: 2273600 -11368.1 -106.996 392.575 -106.996 -11775.7 -71.2621 392.898 -65.3804 -13217.8 GPRESSURE: 2273600 885.45 50.0429 173.959 -17.7804 262.776 113.268 183.33 -41.7042 -1165.44 PRESSAVG: 2273600 741.749 5.52513 28.3901 5.52513 393.656 -22.8787 32.5241 -15.0111 -1154.94 GPRESSAVG: 2273600 740.154 6.85394 27.2681 8.47859 392.596 -14.9367 22.3574 -17.231 -1153.5 ENERGY: 2273600 6358.4541 12214.0058 5053.4467 258.6956 -113251.2291 1276.8544 0.5221 0.0000 35181.2208 -52908.0296 308.2360 -88089.2504 -52721.5306 308.8047 -12120.5432 -5.7379 455753.2752 -6.5100 -6.9153 SMD 2273700 -25.4258 -1.68226 -16.4526 0 0 -62.9765 PRESSURE: 2273700 -11227 -202.209 81.2491 -202.209 -11555.2 251.118 90.2429 262.969 -13113.9 GPRESSURE: 2273700 1025.74 -195.293 76.2264 -289.592 583.608 281.58 44.6741 223.306 -986.553 PRESSAVG: 2273700 719.817 42.864 72.7579 42.864 335.993 108.513 75.1638 119.165 -1069.86 GPRESSAVG: 2273700 725.981 45.7303 81.84 41.533 331.719 109.003 80.873 125.622 -1068.93 ENERGY: 2273700 6266.0092 12142.1968 5089.3481 235.4527 -113423.4082 1318.6902 1.1695 0.0000 35479.8246 -52890.7172 310.8522 -88370.5417 -52700.2232 308.5724 -11965.3734 207.5980 455805.0788 -4.6818 -3.7436 SMD 2273800 -25.4488 -1.69808 -15.8867 0 0 -102.362 PRESSURE: 2273800 -11362.1 168.445 63.897 168.445 -12138.1 102.608 77.648 111.414 -14026.7 GPRESSURE: 2273800 631.962 116.371 88.8532 46.5594 90.5885 -89.608 127.157 106.979 -1698.8 PRESSAVG: 2273800 895.869 -17.6699 27.6987 -17.6699 468.805 25.0152 38.4826 35.7464 -1298.57 GPRESSAVG: 2273800 884.513 -20.5923 32.0011 -23.988 472.243 15.0295 43.6882 34.6395 -1298.19 ENERGY: 2273800 6479.3041 12292.2414 5095.2590 236.5022 -113434.9946 1162.9539 0.6454 0.0000 35233.7078 -52934.3807 308.6958 -88168.0886 -52756.7413 309.2185 -12508.9559 -325.4149 455422.7689 22.0340 19.5217 SMD 2273900 -25.4065 -1.52446 -16.1246 0 0 -85.9005 PRESSURE: 2273900 -11617.6 -138.839 -340.294 -138.839 -12219.6 -74.8635 -329.505 -67.544 -13005 GPRESSURE: 2273900 840.186 -121.345 -190.384 -43.416 172.091 56.5312 -145.883 -59.1524 -951.936 PRESSAVG: 2273900 884.4 94.602 86.0125 94.602 358.495 -5.90502 102.766 -6.36469 -1216.52 GPRESSAVG: 2273900 885.129 88.0482 92.9001 98.9452 358.807 -0.525458 93.2025 -7.88406 -1215.47 ENERGY: 2273900 6377.3957 12285.5785 5060.1530 239.6525 -113363.4947 1157.9324 0.6583 0.0000 35274.7403 -52967.3841 309.0553 -88242.1244 -52784.8330 309.7487 -12280.7055 20.1136 455340.0842 8.7914 9.4886 SMD 2274000 -25.2833 -1.90691 -16.4212 0 0 -65.3647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2274000 -11999.6 -104.426 -159.255 -104.426 -11702.3 43.4947 -146.081 45.3088 -13613 GPRESSURE: 2274000 373.053 -58.9731 6.36029 -200.413 342.081 8.27479 51.4514 109.719 -1419.13 PRESSAVG: 2274000 684.509 -49.1844 86.2547 -49.1844 515.402 108.935 97.0711 117.533 -1242.14 GPRESSAVG: 2274000 684.05 -32.3751 74.8555 -48.0639 516 113.746 110.065 105.544 -1242.82 TIMING: 2274000 CPU: 52905.9, 0.0232024/step Wall: 52905.9, 0.0232024/step, 24.0144 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2274000 6357.6991 12304.2334 5079.0562 242.2441 -113496.6302 1205.8160 0.5659 0.0000 35263.8446 -53043.1709 308.9599 -88307.0155 -52852.9942 310.0967 -12438.2579 -234.6641 455907.6988 -14.0767 -14.2554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2274000 WRITING COORDINATES TO DCD FILE AT STEP 2274000 WRITING COORDINATES TO RESTART FILE AT STEP 2274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2274000 FINISHED WRITING RESTART VELOCITIES SMD 2274100 -25.6466 -2.36532 -16.6415 0 0 -50.1292 PRESSURE: 2274100 -11278.6 -90.6978 515.403 -90.6978 -11234.9 356.362 526.6 348.253 -13477.6 GPRESSURE: 2274100 878.806 -177.895 431.186 -216.115 760.487 108.558 451.346 351.029 -1191.55 PRESSAVG: 2274100 801.32 -52.4237 203.798 -52.4237 511.477 -35.3522 215.999 -37.6745 -1291.38 GPRESSAVG: 2274100 807.249 -53.9535 206.283 -52.9948 507.425 -42.6269 208.961 -26.8372 -1291.67 ENERGY: 2274100 6377.7292 12341.6207 4998.2770 240.4403 -113374.9585 1143.1054 0.2195 0.0000 35196.3888 -53077.1777 308.3689 -88273.5665 -52895.9949 309.4545 -11997.0208 149.2481 455169.7020 7.1381 7.6694 SMD 2274200 -25.9101 -2.43126 -16.7645 0 0 -41.6532 PRESSURE: 2274200 -10952.3 549.902 -114.412 549.902 -12068.9 -106.749 -99.1825 -112.328 -13367.4 GPRESSURE: 2274200 1264.31 149.086 -109.574 299.862 517.834 20.1719 96.5576 -4.24911 -1086.62 PRESSAVG: 2274200 809.067 37.1282 119.047 37.1282 500.936 124.034 142.599 113.827 -1348.93 GPRESSAVG: 2274200 803.616 16.8087 113.139 45.4179 510.294 126.95 147.616 117.223 -1347.6 ENERGY: 2274200 6488.8269 12228.2524 5131.1442 251.0040 -113523.0381 1362.4428 0.3227 0.0000 34998.8444 -53062.2005 306.6381 -88061.0449 -52881.1791 308.9813 -12129.5354 231.8418 455400.2684 -12.9774 -11.2309 SMD 2274300 -25.7993 -3.05603 -16.9199 0 0 -30.9279 PRESSURE: 2274300 -11127.1 11.6866 299.539 11.6866 -11742.7 -87.4564 307.03 -79.3888 -13861 GPRESSURE: 2274300 937.159 36.2612 177.792 -90.2668 515.131 -13.3883 207.811 -79.5294 -1619.69 PRESSAVG: 2274300 818.455 25.9162 72.2558 25.9162 446.397 106.569 77.507 110.211 -1239.82 GPRESSAVG: 2274300 818.563 39.8088 79.3236 11.386 436.986 110.42 72.7213 104.347 -1236.15 ENERGY: 2274300 6420.3298 12262.8787 5030.8483 230.6144 -113405.4838 1281.7702 0.4287 0.0000 35135.2777 -53043.3359 307.8335 -88178.6136 -52862.9535 308.8225 -12243.6015 -55.7986 457039.5904 8.3424 6.4650 SMD 2274400 -25.5491 -3.1292 -17.3936 0 -0 1.91555 PRESSURE: 2274400 -11518.7 -58.818 147.511 -58.818 -12259.7 -318.881 157.587 -319.571 -14025.4 GPRESSURE: 2274400 536.176 87.818 151.461 -49.9292 -68.0598 -125.439 106.455 -283.752 -1981.53 PRESSAVG: 2274400 804.798 91.597 112.748 91.597 666.536 110.731 122.022 115.091 -1388.55 GPRESSAVG: 2274400 798.924 88.7038 105.263 95.0677 660.185 111.729 130.681 120.094 -1386.01 ENERGY: 2274400 6373.6999 12164.9468 5030.0619 244.6084 -113245.7945 1102.5891 0.7106 0.0000 35208.6737 -53120.5041 308.4765 -88329.1778 -52929.7186 308.8671 -12601.2659 -504.4704 457247.9387 27.5939 24.3658 SMD 2274500 -25.5915 -3.09493 -17.8702 0 -0 34.9626 PRESSURE: 2274500 -11373.5 -125.622 -84.5951 -125.622 -12276.2 147.412 -72.6344 135.702 -13242.5 GPRESSURE: 2274500 604.337 -119.982 -23.3608 -152.759 75.3405 18.7756 50.6911 -13.9782 -1538.34 PRESSAVG: 2274500 772.875 -30.3056 8.76123 -30.3056 540.472 -7.83741 19.7425 -14.3575 -1327.71 GPRESSAVG: 2274500 778.833 -30.6735 15.6962 -19.3685 549.93 -24.6838 4.85276 -14.3923 -1339.21 ENERGY: 2274500 6426.0256 12415.1372 5019.0883 244.6859 -113305.2675 1267.5032 1.1149 0.0000 34970.4694 -52961.2430 306.3895 -87931.7124 -52780.1027 309.1862 -12297.4065 -286.2219 457779.5500 -4.7865 -3.4816 SMD 2274600 -25.5156 -2.62963 -17.7056 0 -0 23.4586 PRESSURE: 2274600 -11243.7 100.443 -185.531 100.443 -11364.2 -60.975 -175.052 -67.42 -12713.2 GPRESSURE: 2274600 842.181 -80.4983 99.5398 194.583 812.782 -14.0895 35.7289 -65.3443 -812.041 PRESSAVG: 2274600 682.298 2.43919 38.7196 2.43919 360.92 58.0889 47.2605 48.7608 -1087.62 GPRESSAVG: 2274600 683.282 4.62752 38.586 -2.07501 363.166 63.7268 54.5771 41.1106 -1077.34 ENERGY: 2274600 6377.1033 12188.2393 5062.5370 234.2960 -113510.6735 1519.0267 0.7777 0.0000 35131.1752 -52997.5183 307.7975 -88128.6935 -52811.7742 308.8482 -11773.7057 280.9739 455833.1755 -14.8006 -10.2969 SMD 2274700 -25.5149 -2.51338 -17.7433 0 -0 26.0026 PRESSURE: 2274700 -11403.5 -274.236 -301.487 -274.236 -11344.5 -92.3371 -297.843 -95.5215 -13710.2 GPRESSURE: 2274700 922.434 -181.639 -78.6288 -81.7315 822.565 -64.2037 -171.679 60.0316 -1463.79 PRESSAVG: 2274700 533.218 -31.495 75.9937 -31.495 542.114 14.8171 83.6691 8.66865 -1178.3 GPRESSAVG: 2274700 539.779 -17.1949 75.7388 -28.2743 529.29 18.7092 81.9429 13.4159 -1181.32 ENERGY: 2274700 6365.0812 12229.2193 5105.6499 240.7640 -113270.1637 1235.5766 0.3737 0.0000 35129.8809 -52963.6180 307.7862 -88093.4990 -52775.7386 309.2164 -12152.7279 93.7377 455930.1079 -34.3214 -37.4169 SMD 2274800 -25.3269 -2.50989 -17.7788 0 -0 28.4062 PRESSURE: 2274800 -12117.2 49.9654 307.909 49.9654 -11751.7 -25.164 307.008 -20.1521 -13689.7 GPRESSURE: 2274800 209.363 22.6222 353.053 23.8301 470.253 28.9808 218.718 -165.35 -1490.37 PRESSAVG: 2274800 754.212 -64.6224 107.61 -64.6224 563.677 -55.7936 110.734 -53.1242 -1197.23 GPRESSAVG: 2274800 743.455 -76.5098 104.259 -66.5392 579.838 -50.6419 108.929 -45.4255 -1195.85 ENERGY: 2274800 6443.4153 12138.9184 5075.4777 227.4666 -113326.3608 1092.3774 0.2816 0.0000 35278.4081 -53070.0157 309.0875 -88348.4238 -52885.9501 309.1288 -12519.5277 -270.2518 455771.4165 40.2181 42.4821 SMD 2274900 -24.7821 -2.36398 -17.701 0 -0 22.925 PRESSURE: 2274900 -11663.4 -121.202 106.702 -121.202 -11639.8 -416.34 108.377 -411.609 -13528.7 GPRESSURE: 2274900 503.566 -83.2174 213.785 -314.602 252.111 -203.174 212.113 -222.794 -1478.57 PRESSAVG: 2274900 631.207 -107.583 151.557 -107.583 477.636 -113.838 148.236 -111.099 -1138.42 GPRESSAVG: 2274900 644.504 -104.801 152.532 -109.324 465.376 -107.081 148.99 -116.087 -1138.6 ENERGY: 2274900 6375.4894 12296.9907 5073.5683 251.9899 -113231.8184 1077.6351 0.5782 0.0000 35183.2268 -52972.3401 308.2536 -88155.5669 -52786.9981 309.0121 -12277.2945 -240.9635 456318.3668 -9.8600 -9.5735 SMD 2275000 -24.6175 -2.66295 -17.279 0 0 -6.45962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2275000 -10976.9 -109.776 127.511 -109.776 -11254.6 -473.494 139.884 -477.559 -13263 GPRESSURE: 2275000 1108.85 -21.0008 -58.8191 36.8181 1016.7 -302.132 161.845 -266.574 -907.248 PRESSAVG: 2275000 730.833 -73.2816 78.2407 -73.2816 419.974 -143.867 84.4538 -143.66 -1197.48 GPRESSAVG: 2275000 731.881 -84.1984 69.852 -68.014 427.889 -148.619 87.2433 -144.891 -1203.36 TIMING: 2275000 CPU: 52929, 0.0231335/step Wall: 52929, 0.0231335/step, 23.9367 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2275000 6398.3731 12224.2321 5038.8948 238.0438 -113316.2933 1124.9482 1.3186 0.0000 35386.3427 -52904.1400 310.0331 -88290.4827 -52718.5519 309.2974 -11831.4962 406.1007 456305.8150 -15.5581 -14.5291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2275000 WRITING COORDINATES TO DCD FILE AT STEP 2275000 WRITING COORDINATES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART VELOCITIES SMD 2275100 -24.1772 -2.9419 -16.9668 0 0 -28.2218 PRESSURE: 2275100 -11241.3 49.9871 295.021 49.9871 -12017.2 36.9971 292.556 41.5571 -13418.5 GPRESSURE: 2275100 875.121 67.3839 0.269254 89.7205 177.536 286.63 294.233 112.988 -844.143 PRESSAVG: 2275100 853.007 -62.4782 155.314 -62.4782 451.985 10.2121 157.524 11.5241 -1220.46 GPRESSAVG: 2275100 842.298 -51.7249 162.728 -68.0457 449.947 11.657 152.485 14.0432 -1215.9 ENERGY: 2275100 6398.4777 12323.2764 5052.5487 267.8718 -113504.5406 1365.1522 1.4412 0.0000 35098.1628 -52997.6098 307.5083 -88095.7726 -52812.2268 309.5530 -12225.6690 69.5046 456430.7161 28.1764 25.4493 SMD 2275200 -24.2369 -3.12536 -16.5188 0 0 -59.4215 PRESSURE: 2275200 -11124 -392.194 457.614 -392.194 -11694.5 -375.307 454.199 -372.573 -12702.1 GPRESSURE: 2275200 953.293 -303.187 201.363 -412.386 362.558 -197.704 366.346 -276.107 -753.962 PRESSAVG: 2275200 787.008 -90.8777 123.051 -90.8777 364.09 -27.2027 120.306 -23.4647 -1223.86 GPRESSAVG: 2275200 790.633 -88.4999 115.004 -90.0644 366.674 -31.9897 121.524 -22.3243 -1230.83 ENERGY: 2275200 6357.6389 12293.8655 5085.3066 264.7679 -113469.1286 1122.9844 1.3741 0.0000 35323.2829 -53019.9083 309.4806 -88343.1912 -52829.5571 309.1220 -11840.1980 187.2962 456330.2671 -24.2537 -24.5068 SMD 2275300 -24.43 -3.33912 -16.9446 0 0 -29.9025 PRESSURE: 2275300 -11136.2 -244.065 185.592 -244.065 -11468 -450.67 173.203 -447.428 -13061.9 GPRESSURE: 2275300 794.231 -179.578 61.4568 -160.6 528.452 -206.558 213.975 -101.05 -1005.53 PRESSAVG: 2275300 885.838 -219.797 137.553 -219.797 289.59 -48.0553 130.076 -46.9027 -1112.6 GPRESSAVG: 2275300 888.53 -229.15 145.745 -221.659 291.113 -48.5316 136.421 -50.7505 -1115.42 ENERGY: 2275300 6355.5655 12106.3472 5061.5426 268.9782 -113323.3378 1162.6407 1.6053 0.0000 35291.6462 -53075.0121 309.2035 -88366.6582 -52887.0261 308.8159 -11888.7149 105.7166 456580.6213 20.9437 21.4078 SMD 2275400 -24.7448 -3.36582 -17.3633 0 0 -0.885572 PRESSURE: 2275400 -11458.8 -497.817 -277.632 -497.817 -11488.3 -376.739 -289.748 -370.929 -13389.1 GPRESSURE: 2275400 585.475 -125.609 -166.792 -283.024 434.553 -59.4694 -138.458 -72.2164 -1323.53 PRESSAVG: 2275400 716.48 -124.612 74.6993 -124.612 512.811 -87.5238 59.8577 -80.6255 -1239.97 GPRESSAVG: 2275400 710.818 -117.743 81.7181 -123.783 499.897 -94.3347 57.592 -75.0777 -1230.69 ENERGY: 2275400 6424.2445 12290.6553 5051.2022 242.1647 -113457.4145 1154.3157 1.7056 0.0000 35067.2816 -53225.8448 307.2377 -88293.1264 -53039.9298 309.1786 -12112.0452 -101.1663 457110.6488 -3.5611 -6.6578 SMD 2275500 -25.4696 -2.93883 -17.9228 0 -0 37.9216 PRESSURE: 2275500 -11715.4 -215.206 9.18892 -215.206 -11419.4 -70.3666 -17.5396 -57.1806 -12783 GPRESSURE: 2275500 624.739 -152.128 235.097 -15.9329 632.408 59.4538 219.951 -26.1794 -808.143 PRESSAVG: 2275500 729.24 -161.179 30.8411 -161.179 416.617 -54.7453 12.1204 -46.538 -1096.94 GPRESSAVG: 2275500 729.009 -162.386 22.4577 -151.034 428.088 -50.0048 16.8761 -47.0223 -1096.82 ENERGY: 2275500 6324.4610 12075.0906 5043.5716 261.5567 -113374.4307 1047.9856 2.3678 0.0000 35387.6827 -53231.7145 310.0449 -88619.3973 -53046.8200 308.6883 -11972.6006 149.6682 456315.6685 16.3060 20.0930 SMD 2275600 -25.9557 -2.77997 -17.9364 0 -0 38.7997 PRESSURE: 2275600 -11635.8 -52.3732 -47.2744 -52.3732 -11826.3 -144.141 -40.3189 -138.481 -13475.2 GPRESSURE: 2275600 655.487 78.2378 25.079 38.5936 438.038 25.0199 200.443 -149.734 -1460.83 PRESSAVG: 2275600 647.957 16.8534 37.5379 16.8534 475.285 -55.3077 26.9666 -45.1712 -1206.07 GPRESSAVG: 2275600 653.815 30.4027 43.463 3.88365 473.43 -48.2482 30.9185 -56.3329 -1211.59 ENERGY: 2275600 6442.4445 12280.9179 5004.4603 259.3805 -113588.4391 1230.1514 2.5037 0.0000 35074.9093 -53293.6716 307.3045 -88368.5809 -53110.0631 308.5138 -12312.4151 -122.4344 455816.8904 -27.6105 -28.1148 SMD 2275700 -25.8556 -3.33417 -17.6528 0 -0 19.0253 PRESSURE: 2275700 -12166.8 233.271 150 233.271 -11666.3 -51.5496 157.73 -39.5735 -13120.4 GPRESSURE: 2275700 268.567 32.4706 273.683 137.064 413.782 -81.0338 163.362 -46.3795 -915.382 PRESSAVG: 2275700 747.811 -8.84495 178.847 -8.84495 537.663 2.62238 178.744 18.0141 -1200.44 GPRESSAVG: 2275700 752.063 -26.9186 165.02 -5.70543 541.495 -5.88146 172.282 33.1068 -1195.85 ENERGY: 2275700 6432.2541 12188.4148 5020.1382 256.6254 -113299.0964 1194.8877 1.2109 0.0000 35067.8315 -53137.7339 307.2425 -88205.5654 -52963.6699 309.4111 -12317.8346 -77.6777 457019.1091 28.3459 32.5682 SMD 2275800 -25.4182 -3.46819 -17.1862 0 0 -13.4674 PRESSURE: 2275800 -11714.1 -99.8634 358.67 -99.8634 -11325.8 -64.1848 364.874 -57.4017 -12937.3 GPRESSURE: 2275800 786.867 -9.26749 311.9 -99.3316 560.781 -71.2771 144.337 72.722 -750.99 PRESSAVG: 2275800 551.5 26.903 211.546 26.903 474.064 32.0657 215.966 41.1631 -1106.38 GPRESSAVG: 2275800 545.065 34.4201 214.454 32.5543 472.4 27.995 211.492 31.8996 -1102.44 ENERGY: 2275800 6386.0947 12357.8299 5114.5302 267.4013 -113677.2925 1329.1069 0.5583 0.0000 35104.4770 -53117.2941 307.5636 -88221.7711 -52930.8779 308.4896 -11992.3746 198.8859 455946.7603 -26.9394 -28.3262 SMD 2275900 -25.2355 -2.9935 -17.2246 0 0 -10.8636 PRESSURE: 2275900 -12099.8 -240.231 292.694 -240.231 -11621.6 36.7075 306.749 42.9912 -13791.8 GPRESSURE: 2275900 478.944 -169.721 158.23 -38.5028 519.174 148.458 20.5119 97.1726 -1572.86 PRESSAVG: 2275900 633.368 -44.5431 63.2236 -44.5431 522.882 -9.83244 71.3974 -2.30699 -1075.54 GPRESSAVG: 2275900 630.948 -44.3549 65.5008 -42.6961 524.959 0.705186 67.0723 1.11135 -1084.41 ENERGY: 2275900 6401.2900 12290.3030 5026.3150 257.0079 -113337.5343 1026.8184 1.3658 0.0000 35122.7793 -53211.6549 307.7239 -88334.4342 -53026.7465 308.9251 -12504.4272 -191.5794 457147.6177 26.9024 23.8314 SMD 2276000 -24.8275 -2.49097 -17.4941 0 -0 7.78666 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2276000 -11126.2 -147.318 -100.57 -147.318 -11907.6 226.584 -83.4971 230.94 -13014.3 GPRESSURE: 2276000 735.168 -106.95 184.928 239.512 451.01 238.429 85.3394 43.3076 -1021.29 PRESSAVG: 2276000 681.229 -87.4623 137.333 -87.4623 408.771 55.9081 151.433 60.5873 -1180.05 GPRESSAVG: 2276000 679.831 -90.7092 144.255 -87.5631 407.906 44.0754 156.951 55.8346 -1180.9 TIMING: 2276000 CPU: 52952.4, 0.0233753/step Wall: 52952.4, 0.0233753/step, 24.1804 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2276000 6403.9099 12244.5230 5060.9781 245.7492 -113305.7662 1164.0350 2.9450 0.0000 34960.5544 -53223.0717 306.3026 -88183.6260 -53036.0684 307.6872 -12016.0438 54.9642 458400.1972 -30.0186 -31.0548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2276000 WRITING COORDINATES TO DCD FILE AT STEP 2276000 WRITING COORDINATES TO RESTART FILE AT STEP 2276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2276000 FINISHED WRITING RESTART VELOCITIES SMD 2276100 -24.7125 -2.00981 -17.819 0 -0 30.2945 PRESSURE: 2276100 -11339 -272.67 114.308 -272.67 -11839.4 138.642 127.639 151.697 -12893 GPRESSURE: 2276100 589.61 -172.546 253.082 -73.7689 140.977 -88.2843 332.275 -108.994 -1013.21 PRESSAVG: 2276100 774.312 -2.37793 182.934 -2.37793 372.937 109.746 198.477 117.539 -1171.24 GPRESSAVG: 2276100 765.87 -3.79592 180.755 -5.70721 370.917 118.15 203.212 119.306 -1171.3 ENERGY: 2276100 6435.6067 12151.1700 4997.5387 258.7622 -113540.3025 1192.3407 3.2091 0.0000 35377.9851 -53123.6899 309.9599 -88501.6750 -52937.5269 308.1121 -12023.7895 -94.2068 457588.9101 -7.9958 -11.5056 SMD 2276200 -24.6685 -2.03469 -17.7389 0 -0 24.661 PRESSURE: 2276200 -11440.9 -231.307 -363.174 -231.307 -11817.9 -156.606 -347.329 -145 -12919 GPRESSURE: 2276200 761.47 -5.29575 -188.422 132.241 453.423 -107.21 -173.784 -130.388 -801.556 PRESSAVG: 2276200 589.953 -52.8989 90.4478 -52.8989 396.631 10.2883 105.267 21.6292 -1045.99 GPRESSAVG: 2276200 608.031 -52.3237 83.312 -61.4305 397.276 -3.56844 99.6857 18.8293 -1045.79 ENERGY: 2276200 6424.9720 12338.2774 5067.3240 253.6384 -113673.7340 1332.1159 2.4837 0.0000 35113.0718 -53141.8508 307.6389 -88254.9226 -52959.6517 309.2653 -12059.2231 137.7789 457547.2725 -19.8006 -13.4935 LDB: ============= START OF LOAD BALANCING ============== 53001.4 LDB: ============== END OF LOAD BALANCING =============== 53001.4 SMD 2276300 -25.1453 -2.20961 -17.4211 0 -0 2.50928 PRESSURE: 2276300 -12025.9 31.387 -26.5394 31.387 -11753.2 140.769 -16.3732 150.171 -14036.5 GPRESSURE: 2276300 486.882 203.183 -158.27 233.004 511.584 -68.2516 -122.906 304.67 -1683.95 PRESSAVG: 2276300 670.781 -23.8625 59.4693 -23.8625 599.021 -25.5306 74.5465 -12.2015 -1276.8 GPRESSAVG: 2276300 664.795 -26.0796 55.9538 -7.56762 602.297 -17.9438 73.0477 -11.963 -1268.54 ENERGY: 2276300 6435.4579 12311.0145 4993.3345 253.7032 -113778.7168 1379.2703 2.6366 0.0000 35263.3609 -53139.9389 308.9556 -88403.2999 -52957.8888 309.1756 -12605.2286 -228.4943 456604.5048 -2.3326 -0.4817 LDB: ============= START OF LOAD BALANCING ============== 53003.8 LDB: TIME 53003.8 LOAD: AVG 1.54303 MAX 1.57435 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25883 LDB: TIME 53003.8 LOAD: AVG 1.54303 MAX 1.57435 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25883 LDB: ============== END OF LOAD BALANCING =============== 53003.8 SMD 2276400 -25.4468 -2.25406 -17.7189 0 -0 23.127 PRESSURE: 2276400 -11834.1 -88.4986 253.847 -88.4986 -11570.2 99.9948 258.677 105.99 -13363.6 GPRESSURE: 2276400 533.064 144.555 1.95633 33.3813 709.033 37.677 -72.1486 136.939 -1062.4 PRESSAVG: 2276400 628.499 -31.3167 114.986 -31.3167 681.812 -33.0253 119.073 -28.0948 -1310.8 GPRESSAVG: 2276400 622.83 -29.1007 116.475 -37.7951 679.181 -23.3213 114.261 -22.209 -1314.75 ENERGY: 2276400 6429.5656 12338.9182 5070.6825 243.1974 -113443.4950 1201.8093 2.8850 0.0000 35017.8669 -53138.5701 306.8048 -88156.4370 -52956.8393 309.3823 -12255.9592 59.8993 457358.4194 -0.1638 -4.2457 SMD 2276500 -25.4869 -2.59057 -17.7204 0 -0 23.162 PRESSURE: 2276500 -12020.6 -277.657 221.555 -277.657 -12012 -319.935 223.025 -316.332 -13785.5 GPRESSURE: 2276500 504.597 -169.606 200.035 -112.697 278.331 -212.353 -3.3143 -279.035 -1809.5 PRESSAVG: 2276500 548.389 -61.1279 100.639 -61.1279 609.276 21.6025 101.331 29.6618 -1139.41 GPRESSAVG: 2276500 555.456 -65.6313 96.0518 -62.1147 609.503 20.3396 105.913 28.3043 -1138.45 ENERGY: 2276500 6403.6263 12274.7087 5030.6324 267.0101 -113361.3804 994.3592 3.0274 0.0000 35282.7128 -53105.3035 309.1252 -88388.0163 -52920.9750 308.7538 -12606.0242 -342.1897 457913.3648 6.0863 8.8348 SMD 2276600 -25.1972 -2.37268 -17.4112 0 -0 1.61388 PRESSURE: 2276600 -11057.5 -27.8904 101.878 -27.8904 -11361.3 -0.902089 101.324 -1.80252 -13186.5 GPRESSURE: 2276600 883.014 136.068 -95.045 203.717 643.377 212.107 -144.093 335.818 -1158.25 PRESSAVG: 2276600 671.269 40.3107 76.7588 40.3107 547.867 77.1379 79.6287 78.4501 -1263.6 GPRESSAVG: 2276600 670.101 41.0552 83.5285 36.1231 551.568 75.3843 87.7497 79.5049 -1268.75 ENERGY: 2276600 6403.6142 12333.7884 4961.0098 240.4352 -113569.1108 1282.5128 1.5421 0.0000 35201.7186 -53144.4898 308.4156 -88346.2084 -52957.6569 308.8874 -11868.4300 122.7146 456597.5599 -14.8215 -15.6948 SMD 2276700 -24.9962 -2.15285 -17.0096 0 0 -26.3635 PRESSURE: 2276700 -11904.5 16.714 205.73 16.714 -11779.2 -69.7776 212.047 -67.3423 -13573 GPRESSURE: 2276700 448.43 148.641 98.7436 119.991 271.731 -84.5003 163.669 174.538 -1500.59 PRESSAVG: 2276700 686.437 56.2856 37.5127 56.2856 666.485 7.57064 39.6682 9.1739 -1271.19 GPRESSAVG: 2276700 687.835 48.9423 45.4828 66.3727 656.601 0.489293 31.1191 0.6372 -1266.71 ENERGY: 2276700 6355.1473 12233.6353 5053.3945 256.0335 -113479.3994 984.2995 1.2195 0.0000 35291.1983 -53304.4715 309.1995 -88595.6699 -53114.6902 309.0324 -12418.8879 -260.1436 456353.5162 27.2448 25.9078 SMD 2276800 -24.6288 -2.04647 -16.6011 0 0 -54.8149 PRESSURE: 2276800 -11548.5 141.011 -103.522 141.011 -11303.2 -93.5712 -106.684 -95.2657 -12816.4 GPRESSURE: 2276800 915.393 35.698 -41.4512 299.172 792.659 -20.4258 -156.37 39.7273 -670.622 PRESSAVG: 2276800 709.8 51.0578 -4.15208 51.0578 487.045 -22.4749 -5.08646 -21.8045 -1225.16 GPRESSAVG: 2276800 697.239 58.3913 -6.25597 40.1068 500.948 -15.9251 -3.92124 -14.4525 -1217.72 ENERGY: 2276800 6283.5449 12371.2377 5036.5467 266.9455 -113511.6611 1173.6267 1.7456 0.0000 35208.4217 -53169.5923 308.4743 -88378.0140 -52982.7658 308.7271 -11889.3683 345.8100 456175.8568 -9.4372 -6.5098 SMD 2276900 -24.9165 -2.12825 -16.5553 0 0 -58.0646 PRESSURE: 2276900 -11461.3 -83.6921 -99.7783 -83.6921 -10897.2 263.147 -89.695 268.496 -13200.4 GPRESSURE: 2276900 949.286 151.771 -57.7604 -142.423 1061.4 165.299 -53.0982 235.069 -1173.78 PRESSAVG: 2276900 545.052 -65.2365 39.8198 -65.2365 607.857 66.8255 39.5727 69.2438 -1132.81 GPRESSAVG: 2276900 550.563 -65.0248 43.2462 -58.3221 611.899 59.518 46.4964 59.3692 -1140.71 ENERGY: 2276900 6409.5032 12343.7934 5111.9657 272.7724 -113736.2174 1335.9834 2.8334 0.0000 35091.2239 -53168.1421 307.4475 -88259.3660 -52990.6546 309.3055 -11852.9591 278.9682 456363.0309 6.6983 7.2498 SMD 2277000 -25.2599 -2.19881 -16.4668 0 0 -64.2834 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2277000 -11272 -467.722 406.976 -467.722 -12178.6 434.783 427.665 428.687 -13082.9 GPRESSURE: 2277000 1034.55 -292.408 61.8992 -301.648 188.86 284.837 -18.0559 398.868 -1259.52 PRESSAVG: 2277000 663.715 -103.879 112.595 -103.879 537.069 163.209 126.906 162.223 -1273.28 GPRESSAVG: 2277000 671.413 -99.5459 100.791 -106.913 529.198 163.102 126.675 159.453 -1270.58 TIMING: 2277000 CPU: 52975.6, 0.0232091/step Wall: 52975.6, 0.0232091/step, 24.002 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2277000 6445.4317 12324.4865 5077.8822 238.7174 -113302.6462 962.3612 3.2635 0.0000 35041.8171 -53208.6865 307.0146 -88250.5036 -53023.8845 308.0665 -12177.8369 -12.0362 456978.2826 -24.1643 -23.3222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2277000 WRITING COORDINATES TO DCD FILE AT STEP 2277000 WRITING COORDINATES TO RESTART FILE AT STEP 2277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2277000 FINISHED WRITING RESTART VELOCITIES SMD 2277100 -25.6717 -2.23471 -16.5782 0 0 -56.6107 PRESSURE: 2277100 -11695.9 -539.427 481.817 -539.427 -12178.7 273.145 496.276 271.435 -14114.9 GPRESSURE: 2277100 438.05 -320.226 286.052 -432.793 427.247 207.746 293.084 -15.707 -1624.48 PRESSAVG: 2277100 726.808 -148.166 67.6833 -148.166 399.286 131.328 84.0884 127.696 -1228.53 GPRESSAVG: 2277100 723.236 -146.123 72.6814 -148.769 404.855 142.011 78.9116 133.687 -1222.84 ENERGY: 2277100 6406.1696 12340.2705 5039.9502 268.9466 -113587.7824 1116.0362 3.2469 0.0000 35251.2393 -53161.9231 308.8494 -88413.1624 -52975.2595 308.9493 -12663.1553 -253.0609 456395.3969 -34.1470 -31.5836 SMD 2277200 -25.8046 -2.36289 -16.3833 0 0 -70.2204 PRESSURE: 2277200 -11914.5 -219.266 3.72908 -219.266 -11865 94.8169 12.5074 95.9404 -13708.1 GPRESSURE: 2277200 493.994 57.2024 78.1007 -140.864 460.334 111.052 67.3749 -6.49337 -1200.91 PRESSAVG: 2277200 723.545 -44.4856 111.428 -44.4856 673.641 50.7997 129.12 43.1744 -1234.89 GPRESSAVG: 2277200 717.329 -48.3414 115.439 -46.0195 675.013 49.6194 134.534 41.0807 -1245.42 ENERGY: 2277200 6372.1599 12220.9418 5044.1473 239.6804 -113677.5022 1206.5266 1.3792 0.0000 35352.1459 -53240.5213 309.7335 -88592.6671 -53053.4882 309.4833 -12495.8806 -82.1944 455930.5926 54.1002 48.9729 SMD 2277300 -25.668 -2.95809 -16.5165 0 0 -61.0374 PRESSURE: 2277300 -11180.1 79.8254 185.562 79.8254 -11330.5 62.6357 193.234 58.8807 -12881.6 GPRESSURE: 2277300 917.926 262.012 232.253 122.176 797.623 127.043 339.533 -131.105 -787.146 PRESSAVG: 2277300 571.834 -48.9911 17.7151 -48.9911 534.412 -25.8261 27.0441 -26.7674 -1107.72 GPRESSAVG: 2277300 569.99 -42.7802 13.0787 -45.7468 527.002 -29.0028 32.0617 -17.9005 -1108.98 ENERGY: 2277300 6416.0695 12305.2600 5063.4516 258.7102 -113872.9368 1505.9336 1.2757 0.0000 35105.0547 -53217.1815 307.5687 -88322.2361 -53033.7062 309.2403 -11797.4150 309.4675 455066.2592 -0.4927 -3.9959 SMD 2277400 -25.8311 -3.30119 -16.7718 0 0 -43.3686 PRESSURE: 2277400 -10737.5 -129.108 -227.148 -129.108 -11526.3 -212.903 -223.624 -220.085 -12745.9 GPRESSURE: 2277400 915.015 100.919 1.55377 -52.4038 581.192 -166.982 -43.081 -104.343 -721.798 PRESSAVG: 2277400 742.6 -25.0429 77.3449 -25.0429 436.546 73.5323 84.4598 69.99 -1134.69 GPRESSAVG: 2277400 752.766 -27.6342 77.2984 -24.2019 435.945 72.6022 80.9015 68.9842 -1135.19 ENERGY: 2277400 6376.5086 12114.9417 5055.3128 222.5573 -113660.6276 1350.7718 0.8332 0.0000 35216.5383 -53323.1638 308.5454 -88539.7021 -53142.3690 308.6658 -11669.8874 258.1364 456015.7073 14.8183 17.8396 SMD 2277500 -25.8984 -3.48555 -16.953 0 0 -30.849 PRESSURE: 2277500 -11857.3 -233.931 -149.066 -233.931 -12125.8 126.983 -143.018 120.879 -13144 GPRESSURE: 2277500 401.557 -195.956 -131.486 -31.0351 138.131 95.5266 -225.03 132.276 -1159.45 PRESSAVG: 2277500 727.977 -119.708 -21.2254 -119.708 414.832 -32.6939 -15.9425 -42.7613 -1051.76 GPRESSAVG: 2277500 728.605 -124.616 -23.2146 -123.157 413.479 -41.5337 -27.3349 -51.5658 -1046.56 ENERGY: 2277500 6397.5659 12272.7633 5104.1981 239.1908 -113632.0101 1099.8202 1.7632 0.0000 35168.2192 -53348.4895 308.1221 -88516.7087 -53159.5106 308.0652 -12375.7223 -206.5876 455052.0247 30.3503 31.8419 SMD 2277600 -25.7874 -3.12709 -16.8465 0 0 -38.3175 PRESSURE: 2277600 -12183.7 -257.932 392.854 -257.932 -11481.3 427.769 392.339 419.149 -13169.7 GPRESSURE: 2277600 325.714 -242.294 120.455 139.417 636.951 271.873 176.162 115.804 -863.29 PRESSAVG: 2277600 634.068 -160.928 34.4824 -160.928 346.321 194.338 38.2018 184.525 -1051.45 GPRESSAVG: 2277600 632.402 -160.302 40.9925 -159.167 351.836 197.034 40.6653 198.198 -1050.11 ENERGY: 2277600 6384.6667 12257.4595 5096.5757 228.1730 -113605.3778 1130.7243 1.3709 0.0000 35098.7762 -53407.6315 307.5136 -88506.4077 -53215.5873 307.8284 -12278.2482 33.1251 454809.5780 -23.6867 -21.9567 SMD 2277700 -25.846 -2.62546 -16.879 0 0 -36.1311 PRESSURE: 2277700 -11952.7 -78.2152 326.701 -78.2152 -11975.1 327.498 337.296 326.926 -13239.7 GPRESSURE: 2277700 243.63 42.7014 201.84 48.4625 100.915 145.628 91.0451 118.848 -1149.15 PRESSAVG: 2277700 588.165 -86.3841 124.759 -86.3841 396.55 93.9884 129.199 95.2 -1005.54 GPRESSAVG: 2277700 598.04 -90.1171 122.264 -88.7177 387.581 90.0082 131.763 89.2294 -1003.86 ENERGY: 2277700 6337.3727 12189.4267 5061.6388 245.8471 -113547.8507 1194.7558 1.7402 0.0000 35037.6821 -53479.3873 306.9784 -88517.0694 -53294.4603 307.7213 -12389.1621 -268.2018 456194.3096 -6.9427 -6.0803 SMD 2277800 -25.886 -2.532 -16.7833 0 0 -42.8477 PRESSURE: 2277800 -12074.7 -467.797 515.826 -467.797 -12283.3 -18.7219 533.236 -20.4166 -13968.7 GPRESSURE: 2277800 323.203 -202.876 452.719 -324.584 136.945 46.8784 281.982 119.315 -1542.06 PRESSAVG: 2277800 557.099 -108.514 98.8573 -108.514 497.734 61.7503 124.44 54.9703 -1059.05 GPRESSAVG: 2277800 556.86 -102.248 96.2485 -111.861 502.085 77.8389 124.414 45.5388 -1063.05 ENERGY: 2277800 6425.2243 12137.8322 5062.0186 247.3306 -113745.1153 1205.2081 2.1468 0.0000 35184.1803 -53481.1745 308.2619 -88665.3547 -53296.6077 308.4675 -12775.5777 -360.6375 455885.5310 -1.4073 -1.3671 SMD 2277900 -25.3335 -2.02313 -17.3483 0 0 -3.65964 PRESSURE: 2277900 -11848 -244.631 288.885 -244.631 -11643.7 -294.725 301.612 -296.652 -12607.5 GPRESSURE: 2277900 818.862 -197.339 87.7686 -209.943 769.428 -232.458 31.3766 17.6514 -401.395 PRESSAVG: 2277900 583.064 -118.673 161.387 -118.673 514.803 2.19125 175.491 1.56102 -1074.33 GPRESSAVG: 2277900 582.487 -115.209 162.619 -111.922 515.947 2.6786 169.041 6.58823 -1078.92 ENERGY: 2277900 6362.3033 12200.1924 5086.3275 235.0114 -113649.9541 1184.7213 2.1551 0.0000 35129.6883 -53449.5549 307.7845 -88579.2431 -53259.7229 308.1781 -12033.1021 395.6316 455928.0127 7.8466 6.5039 SMD 2278000 -25.084 -2.18597 -17.1648 0 0 -16.4829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2278000 -11536.3 -298.3 313.022 -298.3 -11696.8 -159.401 318.208 -159.744 -13039.4 GPRESSURE: 2278000 772.671 -196.941 127.741 -196.213 420.75 -119.952 14.295 63.4187 -1093.1 PRESSAVG: 2278000 586.054 -159.071 96.5526 -159.071 412.74 53.3501 106.768 53.5155 -1054.91 GPRESSAVG: 2278000 574.381 -168.475 95.8724 -152.684 411.467 50.9998 112.572 52.3402 -1050.46 TIMING: 2278000 CPU: 52999.3, 0.0237539/step Wall: 52999.3, 0.0237539/step, 24.5589 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2278000 6371.0506 12099.9831 5095.0023 242.8966 -113705.2113 1347.6145 0.8695 0.0000 35187.9425 -53359.8521 308.2949 -88547.7946 -53174.4367 307.9568 -12090.8544 33.4389 455659.9060 -18.7047 -21.5356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2278000 WRITING COORDINATES TO DCD FILE AT STEP 2278000 WRITING COORDINATES TO RESTART FILE AT STEP 2278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2278000 FINISHED WRITING RESTART VELOCITIES SMD 2278100 -25.1511 -2.7386 -16.6772 0 0 -50.4286 PRESSURE: 2278100 -11473.1 -465.999 334.378 -465.999 -12201.2 6.7633 342.486 8.83176 -13134.9 GPRESSURE: 2278100 637.35 -388.294 315.237 -158.852 137.24 -14.9389 295.268 63.6664 -900.138 PRESSAVG: 2278100 569.918 -85.8952 75.2265 -85.8952 375.286 152.997 81.2105 154.261 -952.113 GPRESSAVG: 2278100 562.718 -89.8256 83.05 -91.8805 378.944 145.869 89.3868 153.35 -949.48 ENERGY: 2278100 6342.2162 12132.2069 5040.6883 252.3983 -113685.2686 1301.8974 1.6722 0.0000 35300.9992 -53313.1901 309.2854 -88614.1892 -53133.5840 308.3085 -12269.7626 -41.8494 456276.4372 -2.3029 -2.6060 SMD 2278200 -25.2154 -2.99208 -16.5841 0 0 -56.9643 PRESSURE: 2278200 -11827.6 -419.873 336.403 -419.873 -11984.1 -123.309 345.566 -129.159 -13086.4 GPRESSURE: 2278200 661.856 -368.688 205.154 -268.722 165.6 -44.4203 194.499 40.7639 -1022.39 PRESSAVG: 2278200 569.463 -160.159 159.452 -160.159 434.555 -7.69842 169.32 -7.56277 -994.246 GPRESSAVG: 2278200 580.324 -151.014 155.574 -159.245 432.942 -17.6413 159.943 2.2272 -997.641 ENERGY: 2278200 6335.9775 12263.7815 5079.4956 259.0765 -113431.0426 1193.8783 2.0752 0.0000 34929.8851 -53366.8729 306.0339 -88296.7579 -53181.4629 307.0998 -12299.3392 -64.9765 456984.8263 3.2576 5.2084 SMD 2278300 -25.4408 -2.92588 -16.5549 0 0 -59.0612 PRESSURE: 2278300 -12149.8 -108.071 166.003 -108.071 -12172.6 -104.373 183.682 -112.582 -12959.9 GPRESSURE: 2278300 294.465 -127.291 172.814 -39.0313 379.308 -4.40101 53.2775 -63.8787 -988.544 PRESSAVG: 2278300 644.972 -172.079 75.6427 -172.079 494.176 85.5761 85.7557 77.3496 -1105.31 GPRESSAVG: 2278300 647.273 -185.92 66.6329 -169.255 494.178 97.3439 96.3685 70.2299 -1114.75 ENERGY: 2278300 6446.5035 12115.5699 5067.9182 247.7970 -113456.0302 1200.4333 1.6680 0.0000 35070.4377 -53305.7026 307.2654 -88376.1402 -53118.6507 307.8935 -12427.4471 -104.9234 456181.1874 11.2803 8.8989 SMD 2278400 -26.0285 -2.69721 -16.8119 0 0 -41.2795 PRESSURE: 2278400 -11757.8 38.3213 364.701 38.3213 -12440.7 5.12538 388.376 -0.9145 -13365.3 GPRESSURE: 2278400 656.649 17.2893 180.524 117.696 119.718 175.39 283.486 215.241 -1257.68 PRESSAVG: 2278400 637.237 -47.8756 58.0214 -47.8756 388.781 -23.2686 77.2593 -32.1106 -1064.49 GPRESSAVG: 2278400 629.056 -43.2047 67.0979 -44.3266 389.227 -23.0974 69.6993 -36.2477 -1051.85 ENERGY: 2278400 6425.7302 12162.7481 5070.9721 251.7288 -113514.5746 1172.9125 1.5280 0.0000 35139.1475 -53289.8074 307.8674 -88428.9549 -53103.8374 308.5864 -12521.2951 -160.4383 456055.6178 -12.8242 -11.1882 SMD 2278500 -25.5666 -2.37414 -16.8463 0 0 -38.9596 PRESSURE: 2278500 -12103.9 -625.47 -42.1665 -625.47 -12049 346.013 -45.28 344.734 -13077.3 GPRESSURE: 2278500 320.477 -418.917 -86.1223 -203.078 -5.5089 185.879 -241.163 278.639 -1066.87 PRESSAVG: 2278500 651.272 -70.9914 22.3354 -70.9914 511.55 -6.45713 36.249 -10.7767 -1047.78 GPRESSAVG: 2278500 655.171 -56.8689 16.4098 -79.2603 504.851 -1.829 34.8389 -14.4836 -1044.74 ENERGY: 2278500 6423.7991 12222.3903 5048.3606 256.2719 -113302.4033 1085.5535 1.5818 0.0000 35071.2206 -53193.2255 307.2722 -88264.4462 -53008.8140 308.9089 -12410.0765 -250.6345 455642.4470 38.3472 38.4263 SMD 2278600 -24.9584 -2.28602 -16.8867 0 0 -36.2185 PRESSURE: 2278600 -11525.7 -114.594 159.106 -114.594 -11420.6 268.703 157.939 268.162 -13117.4 GPRESSURE: 2278600 556.021 -13.8435 -62.6285 -50.0219 406.038 55.1406 167.855 79.3698 -1280.68 PRESSAVG: 2278600 529.104 -190.445 69.4185 -190.445 527.077 74.9558 68.3575 74.941 -1044.68 GPRESSAVG: 2278600 526.159 -203.851 77.3437 -175.425 527.785 61.6851 68.6295 89.7225 -1050.23 ENERGY: 2278600 6394.6057 12187.8989 5035.7698 230.9481 -113270.4614 1174.9370 1.3689 0.0000 35111.4134 -53133.5196 307.6244 -88244.9330 -52946.0876 308.5547 -12021.2526 -106.2062 456645.5220 3.8324 1.2391 SMD 2278700 -24.6725 -1.7422 -16.8493 0 0 -38.8875 PRESSURE: 2278700 -11509.1 -212.643 227.46 -212.643 -11284.5 94.5039 218.656 95.1334 -12780.5 GPRESSURE: 2278700 754.831 -207.404 109.084 -187.087 682.528 14.7338 62.8559 42.3799 -545.66 PRESSAVG: 2278700 580.107 -135.561 51.5676 -135.561 466.201 36.0009 46.6955 37.692 -1003.36 GPRESSAVG: 2278700 583.69 -128.618 50.7387 -142.739 476.804 41.7777 48.5013 21.9343 -1007.16 ENERGY: 2278700 6331.2601 12208.8372 5066.2076 240.4646 -113366.9329 1275.2980 1.7133 0.0000 35052.7196 -53190.4325 307.1101 -88243.1521 -53009.3000 307.8362 -11858.0522 297.2331 455550.8372 14.3168 17.7794 SMD 2278800 -24.4528 -1.74011 -16.7241 0 0 -47.6522 PRESSURE: 2278800 -11890.1 -93.6542 304.323 -93.6542 -11529.8 -386.7 306.09 -384.576 -13167.5 GPRESSURE: 2278800 384.322 -0.571645 287.18 14.3758 700.575 -244.021 116.464 -140.557 -1068.74 PRESSAVG: 2278800 472.739 -216.559 64.0374 -216.559 505.278 35.3918 61.8698 36.7621 -1083.86 GPRESSAVG: 2278800 473.359 -212.62 62.9577 -218.236 503.016 48.56 66.6036 41.6165 -1078.29 ENERGY: 2278800 6395.4102 12119.8313 5113.3610 251.4030 -113237.4961 1209.1993 2.3154 0.0000 34950.1332 -53195.8426 306.2113 -88145.9759 -53017.5333 307.9268 -12195.7998 5.3853 455931.6192 -35.2810 -33.9701 SMD 2278900 -24.7073 -1.57784 -16.7799 0 0 -43.8486 PRESSURE: 2278900 -11781.9 -327.459 218.323 -327.459 -12354.7 -239.353 217.387 -243.495 -13401.9 GPRESSURE: 2278900 459.407 -93.329 90.8486 -264.413 -1.40107 -198.209 29.487 -66.6831 -1566.53 PRESSAVG: 2278900 637.623 -174.765 95.4315 -174.765 367.638 -49.8951 96.6769 -47.8648 -990.741 GPRESSAVG: 2278900 640.311 -176.789 93.047 -182.322 368.802 -57.6427 96.2434 -31.8714 -993.707 ENERGY: 2278900 6400.2467 12221.1291 5040.0259 238.7342 -113346.4957 1014.0289 1.5738 0.0000 35245.2756 -53185.4814 308.7972 -88430.7570 -52999.4000 308.5378 -12512.8517 -369.5069 456342.2480 4.8399 5.1352 SMD 2279000 -25.0524 -1.9381 -16.596 0 0 -56.6942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2279000 -12384.6 85.9243 347.059 85.9243 -11934.2 -187.916 343.381 -193.848 -13203.2 GPRESSURE: 2279000 406.564 -38.2062 227.887 192.257 550.644 30.1494 202.788 19.0959 -895.667 PRESSAVG: 2279000 642.995 -138.442 102.052 -138.442 451.101 -110.949 95.8394 -115.298 -1004.06 GPRESSAVG: 2279000 643.485 -132.388 103.155 -136.054 448.601 -116.628 95.2057 -120.7 -1000.39 TIMING: 2279000 CPU: 53022.6, 0.0232228/step Wall: 53022.6, 0.0232228/step, 24.0033 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2279000 6444.8058 12147.2529 5033.0718 265.9248 -113496.9815 1313.6025 1.4243 0.0000 35220.0609 -53070.8386 308.5763 -88290.8995 -52885.9351 308.8273 -12507.3248 20.5137 456195.1588 30.0126 30.5670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2279000 WRITING COORDINATES TO DCD FILE AT STEP 2279000 WRITING COORDINATES TO RESTART FILE AT STEP 2279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2279000 FINISHED WRITING RESTART VELOCITIES SMD 2279100 -25.4731 -1.70732 -16.6192 0 0 -55.1552 PRESSURE: 2279100 -12518.7 -196.69 268.885 -196.69 -12003.4 -180.168 268.123 -186.393 -13526.2 GPRESSURE: 2279100 115.674 -259.251 340.452 -249.479 244.006 -80.3709 178.878 46.0761 -1180.43 PRESSAVG: 2279100 489.062 -20.7152 143.224 -20.7152 608.834 22.7419 140.592 15.4298 -1103.61 GPRESSAVG: 2279100 484.317 -35.1435 138.598 -26.2794 598.984 29.6156 135.184 16.0644 -1107.18 ENERGY: 2279100 6350.7010 12159.2020 5050.4100 247.0842 -113531.2903 1310.6249 1.0950 0.0000 35231.2811 -53180.8920 308.6746 -88412.1731 -52994.1024 309.2649 -12682.7759 -273.5820 455847.2999 -1.9044 -7.9612 SMD 2279200 -25.5886 -2.03141 -16.6086 0 0 -55.9569 PRESSURE: 2279200 -11966.8 -138.342 101.957 -138.342 -10966.3 -267.572 104.68 -266.311 -13165.1 GPRESSURE: 2279200 289.354 -148.007 47.0906 -90.8743 834.441 -46.3268 -25.6848 -26.4214 -1108.89 PRESSAVG: 2279200 526.321 -162.139 122.917 -162.139 557.394 55.1676 128.008 56.6469 -1061.47 GPRESSAVG: 2279200 520.944 -160.103 127.189 -161.132 553.494 51.7687 126.402 54.2925 -1061.35 ENERGY: 2279200 6314.3620 12223.9068 5049.9844 274.3961 -113423.3234 1294.0216 1.7341 0.0000 35016.0735 -53248.8450 306.7891 -88264.9185 -53060.4373 308.5291 -12032.7282 4.9678 456201.8806 7.4154 4.3618 SMD 2279300 -25.6186 -2.49498 -16.7499 0 0 -46.2079 PRESSURE: 2279300 -11606.6 -141.487 -301.321 -141.487 -11421.6 -168.033 -294.718 -175.295 -12801.5 GPRESSURE: 2279300 683.85 -36.5504 -216.324 -8.96174 836.597 88.9765 -140.719 105.996 -825.734 PRESSAVG: 2279300 518.301 -105.241 -40.2019 -105.241 590.659 -24.3007 -36.7067 -27.2562 -1143.59 GPRESSAVG: 2279300 525.743 -109.393 -43.862 -101.393 601.404 -29.3404 -37.8746 -28.5422 -1144.53 ENERGY: 2279300 6385.7372 12062.6878 5049.7127 232.5488 -113543.2334 1312.3261 1.4423 0.0000 35364.7614 -53134.0171 309.8440 -88498.7785 -52951.8504 307.8488 -11943.2072 231.5712 455585.6153 -11.5434 -5.7949 SMD 2279400 -25.8479 -2.26232 -16.2684 0 0 -79.7329 PRESSURE: 2279400 -11704.7 -353.541 -165.427 -353.541 -11795.7 -4.58824 -150.87 -11.14 -13107.2 GPRESSURE: 2279400 425.239 -3.89429 -126.224 -99.5435 805.647 195.261 5.34497 63.2821 -1053.77 PRESSAVG: 2279400 606.8 -33.2428 -78.1108 -33.2428 629.025 102.336 -59.2001 91.8066 -1186.03 GPRESSAVG: 2279400 605.466 -19.2236 -75.1229 -21.7926 626.864 109.083 -56.1072 92.7881 -1180.26 ENERGY: 2279400 6376.5931 12208.4326 5077.1397 250.5181 -113651.9892 1360.1020 0.9768 0.0000 35174.2239 -53204.0030 308.1747 -88378.2270 -53019.1435 308.6304 -12202.5497 59.0402 455639.7445 16.5999 17.3581 SMD 2279500 -25.7219 -2.672 -15.9931 0 0 -98.9345 PRESSURE: 2279500 -11484.5 -151.763 -125.186 -151.763 -12488 -50.8758 -122.477 -47.8596 -13445.8 GPRESSURE: 2279500 706.324 88.2954 -105.433 -60.2203 -75.2568 133.068 -162.569 81.8877 -1381.35 PRESSAVG: 2279500 620.899 14.2084 55.2235 14.2084 612.382 38.2442 60.2739 37.5572 -1135.68 GPRESSAVG: 2279500 622.856 6.63782 43.2501 0.640995 611.204 35.7597 54.8932 30.5101 -1141.78 ENERGY: 2279500 6308.1416 11993.7747 5100.0592 234.4780 -113563.0964 1303.0550 0.8164 0.0000 35299.8045 -53322.9671 309.2749 -88622.7716 -53135.3194 308.1101 -12472.7662 -250.0947 456488.1911 32.5343 30.7594 SMD 2279600 -25.6681 -2.66849 -16.3758 0 0 -72.4133 PRESSURE: 2279600 -11963.8 -92.9952 338.699 -92.9952 -11901 55.0702 332.47 50.4462 -12880.6 GPRESSURE: 2279600 858.439 54.6737 317.01 30.1844 581.018 26.9165 218.895 174.26 -762.149 PRESSAVG: 2279600 652.119 -26.0645 -19.4636 -26.0645 494.25 -38.1402 -21.3242 -39.4309 -1187.05 GPRESSAVG: 2279600 653.215 -18.1131 -2.71645 -28.4531 499.881 -49.1105 -15.8505 -29.8079 -1181.18 ENERGY: 2279600 6317.0766 12137.0958 5008.8918 238.1258 -113424.8311 1303.9864 1.7000 0.0000 35018.9724 -53398.9823 306.8145 -88417.9547 -53215.7414 307.8031 -12248.4669 225.7689 455851.7906 -13.5613 -9.3620 SMD 2279700 -25.8201 -2.4737 -17.1146 0 0 -21.1493 PRESSURE: 2279700 -11796.7 -188.811 6.12811 -188.811 -11833.3 92.5879 11.7414 85.5963 -13543 GPRESSURE: 2279700 498.403 -50.7387 13.9292 48.4321 332.501 69.1162 14.94 81.7173 -1344.8 PRESSAVG: 2279700 621.301 78.0635 54.9359 78.0635 484.463 21.2832 55.2634 15.4448 -1121.3 GPRESSAVG: 2279700 620.685 72.9594 42.0602 82.9138 475.129 30.4359 63.1805 4.12262 -1133.26 ENERGY: 2279700 6354.1584 12219.4079 5012.2108 233.7482 -113113.7583 956.2318 1.1634 0.0000 34933.0171 -53403.8207 306.0614 -88336.8377 -53220.8718 306.9730 -12391.0126 -171.2998 456310.0204 -5.1787 -12.4804 SMD 2279800 -25.9138 -2.63148 -17.0766 0 0 -23.8564 PRESSURE: 2279800 -11892.4 -13.0534 102.255 -13.0534 -11838.4 180.302 96.1741 180.786 -13582.3 GPRESSURE: 2279800 496.426 49.6672 103.506 50.784 423.575 161.872 201.034 150.414 -1596.57 PRESSAVG: 2279800 710.102 -51.892 0.0210305 -51.892 463.094 -18.6761 -4.54149 -23.1714 -1101.85 GPRESSAVG: 2279800 702.538 -44.2132 9.00718 -52.0488 466.554 -16.13 -7.42621 -22.9254 -1097.35 ENERGY: 2279800 6338.5333 12206.1975 5021.6256 257.4588 -113232.7527 857.8475 1.2371 0.0000 35080.7451 -53469.1079 307.3557 -88549.8530 -53280.7065 306.9497 -12437.6860 -225.5227 456398.8407 23.7818 23.9132 SMD 2279900 -25.8611 -2.51203 -16.9101 0 0 -35.499 PRESSURE: 2279900 -10854.3 -217.303 -11.5519 -217.303 -11253.2 151.862 -12.0534 152.535 -12752.8 GPRESSURE: 2279900 1169.21 -36.8817 70.3453 -49.0306 946.807 -140.747 -121.464 -14.938 -761.454 PRESSAVG: 2279900 682.943 -40.8336 174.031 -40.8336 489.876 -41.3094 173.724 -43.042 -1144 GPRESSAVG: 2279900 682.083 -55.8018 166.093 -43.8581 494.894 -46.0485 167.886 -36.7972 -1143.33 ENERGY: 2279900 6319.3887 12180.9443 5016.3973 242.0776 -113521.3658 1283.5378 1.4380 0.0000 34983.7522 -53493.8301 306.5059 -88477.5823 -53310.8462 306.9581 -11620.1005 451.5200 455087.0596 9.6077 11.2155 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2280000 -25.5927 -2.29336 -16.8847 0 0 -37.3284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2280000 -11622.9 -456.221 -270.357 -456.221 -11772.6 698.547 -280.98 696.751 -13894.8 GPRESSURE: 2280000 382.443 -272.647 -43.5701 -185.223 390.523 359.367 -131.991 357.422 -1716.14 PRESSAVG: 2280000 720.331 -89.438 1.73574 -89.438 576.273 -1.76779 -4.60267 -2.46715 -1244.64 GPRESSAVG: 2280000 716.921 -82.5332 12.5715 -81.8612 574.239 -6.40733 5.40407 -5.03155 -1241.97 TIMING: 2280000 CPU: 53045.9, 0.023311/step Wall: 53045.9, 0.023311/step, 24.088 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280000 6364.2935 12169.0414 4998.0118 243.6556 -113346.9259 1158.2299 0.9248 0.0000 34842.7476 -53570.0213 305.2705 -88412.7689 -53383.0811 306.9375 -12430.0788 -314.3916 455061.4612 17.3205 16.3953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2280000 WRITING COORDINATES TO DCD FILE AT STEP 2280000 WRITING COORDINATES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART VELOCITIES SMD 2280100 -25.2635 -2.20927 -16.6923 0 0 -50.7685 PRESSURE: 2280100 -10841.9 -54.6789 92.9372 -54.6789 -11095.2 618.459 78.5316 632.697 -12621.3 GPRESSURE: 2280100 1447.77 14.9738 167.777 -127.381 1073.38 580.145 3.6831 374.188 -558.499 PRESSAVG: 2280100 617.302 7.20592 18.0207 7.20592 515.547 67.6061 3.37718 73.2207 -1165.25 GPRESSAVG: 2280100 629.455 11.6688 15.7688 -3.32479 501.34 74.4759 -4.3857 70.1196 -1161.45 ENERGY: 2280100 6246.8654 12080.6033 5049.7973 268.4476 -113719.6691 1416.8676 2.0128 0.0000 35078.7032 -53576.3718 307.3378 -88655.0750 -53392.0774 306.5030 -11519.4409 654.2182 454860.0376 -10.8003 -10.2197 SMD 2280200 -25.5963 -2.30246 -16.1156 0 0 -90.9051 PRESSURE: 2280200 -12078 108.648 74.1358 108.648 -11390.3 -101.49 72.1663 -89.4847 -13470.1 GPRESSURE: 2280200 -34.6519 103.574 170.129 186.71 569.706 39.8908 49.9671 -24.4871 -1391.96 PRESSAVG: 2280200 740.686 38.6617 151.453 38.6617 596.012 49.0219 141.27 65.2695 -1243.91 GPRESSAVG: 2280200 732.867 37.8529 146.833 53.712 612.394 50.3092 143.462 64.3711 -1246.62 ENERGY: 2280200 6332.1796 12200.9146 5069.5583 249.2542 -113879.4120 1347.0777 1.7831 0.0000 35036.0732 -53642.5713 306.9643 -88678.6446 -53458.3684 307.4396 -12312.8166 -285.6360 453924.8428 30.9292 32.8796 LDB: ============= START OF LOAD BALANCING ============== 53095 LDB: ============== END OF LOAD BALANCING =============== 53095 SMD 2280300 -25.3462 -1.84089 -16.0316 0 0 -96.8117 PRESSURE: 2280300 -11683.7 79.7706 553.195 79.7706 -11114.6 252.788 556.271 271.74 -13384.8 GPRESSURE: 2280300 474.827 165.626 377.527 130.744 676.361 90.6853 408.007 188.224 -1246.06 PRESSAVG: 2280300 687.444 59.3087 196.669 59.3087 535.805 -12.8803 195.277 3.20301 -1312.24 GPRESSAVG: 2280300 699.988 56.9345 193.35 43.224 533.698 -4.89725 196.124 13.2285 -1312.65 ENERGY: 2280300 6434.0204 12051.1345 5015.7139 243.2513 -113467.5424 1022.5841 1.5834 0.0000 35162.0274 -53537.2274 308.0678 -88699.2548 -53351.9662 307.5881 -12061.0431 -31.6227 455464.5368 -29.6631 -26.3227 LDB: ============= START OF LOAD BALANCING ============== 53097.3 LDB: TIME 53097.3 LOAD: AVG 1.54328 MAX 1.57966 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25869 LDB: TIME 53097.3 LOAD: AVG 1.54328 MAX 1.57966 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25869 LDB: ============== END OF LOAD BALANCING =============== 53097.3 SMD 2280400 -25.373 -1.59169 -16.4459 0 0 -68.0948 PRESSURE: 2280400 -11565.5 184.992 332.717 184.992 -11558.1 -19.867 334.476 -5.30252 -13242 GPRESSURE: 2280400 779.418 305.924 149.163 167.645 627.461 -149.024 104.122 -40.3452 -1116.52 PRESSAVG: 2280400 629.094 72.2356 146.697 72.2356 673.238 118.372 152.893 135.338 -1262.08 GPRESSAVG: 2280400 626.682 69.1422 146.692 75.6361 677.203 116.808 145.692 130.422 -1263.02 ENERGY: 2280400 6345.0476 12205.5656 5062.3654 246.1453 -113863.2828 1264.8207 1.3160 0.0000 35148.2394 -53589.7828 307.9470 -88738.0222 -53408.1597 307.3735 -12121.8966 96.7865 454615.8804 13.4156 13.6220 SMD 2280500 -25.7608 -2.00227 -16.8017 0 0 -43.4474 PRESSURE: 2280500 -11645.2 459.528 299.982 459.528 -11741 -71.9968 311.494 -52.3173 -14035.1 GPRESSURE: 2280500 646.87 417.433 156.517 269.612 654.394 -101.729 287.729 -87.784 -1468.43 PRESSAVG: 2280500 664.714 97.2939 177.347 97.2939 728.197 115.492 192.586 128.151 -1464.39 GPRESSAVG: 2280500 662.868 96.2398 179.671 104.061 731.691 106.081 191.829 129.981 -1460.05 ENERGY: 2280500 6302.3037 12343.5778 5030.6742 260.1781 -113673.6193 1201.2967 2.0185 0.0000 34998.1766 -53535.3937 306.6323 -88533.5703 -53350.4088 308.6531 -12473.7775 -55.7206 455054.3445 -23.8260 -21.8298 SMD 2280600 -26.025 -2.57751 -17.191 0 0 -16.4644 PRESSURE: 2280600 -12185.3 -97.5595 260.344 -97.5595 -11810.6 -150.877 266.835 -139.154 -13328.2 GPRESSURE: 2280600 321.94 31.842 118.166 59.5715 709.29 189.613 110.417 -22.6872 -995.914 PRESSAVG: 2280600 635.73 86.7536 71.6023 86.7536 691.266 1.95493 84.8096 14.567 -1327.76 GPRESSAVG: 2280600 641.547 76.9733 69.2084 88.6711 683.651 15.2971 102.031 8.34516 -1331.3 ENERGY: 2280600 6408.2549 12263.4329 4990.0806 244.9321 -113597.6656 1084.2421 2.1812 0.0000 35175.4670 -53429.0748 308.1856 -88604.5419 -53252.0313 307.8459 -12441.3652 11.7721 455384.1312 -0.2536 -2.0340 SMD 2280700 -26.2595 -2.94308 -17.2772 0 0 -10.5497 PRESSURE: 2280700 -11913.2 -109.409 150.425 -109.409 -11636.1 179.701 154.832 179.778 -14158.4 GPRESSURE: 2280700 332.211 -1.88944 180.541 35.9723 583.864 214.001 190.902 278.596 -1560.57 PRESSAVG: 2280700 661.982 -23.6197 134.822 -23.6197 712.906 55.8589 148.505 57.9747 -1247.31 GPRESSAVG: 2280700 650.282 -16.5082 131.019 -27.6124 707.372 41.1111 143.288 49.5366 -1247.09 ENERGY: 2280700 6398.2116 12336.0659 5049.3057 263.8129 -113444.8961 1066.3347 2.3700 0.0000 34909.3510 -53419.4442 305.8540 -88328.7953 -53241.6265 308.3914 -12569.2202 -214.8299 455685.3264 42.5256 36.8554 SMD 2280800 -25.907 -3.21505 -17.1879 0 0 -16.8207 PRESSURE: 2280800 -11575.7 -74.6302 197.271 -74.6302 -11264.7 -100.235 198.752 -88.0496 -13333.7 GPRESSURE: 2280800 719.307 -171.882 192.502 -26.3714 753.918 -205.279 356.778 5.93102 -1200.92 PRESSAVG: 2280800 651.931 67.1696 149.011 67.1696 550.821 85.892 144.592 92.5382 -1378.74 GPRESSAVG: 2280800 649.4 56.3129 156.107 64.1749 554.131 91.9558 149.506 100.495 -1384.94 ENERGY: 2280800 6450.6109 12103.1764 4988.3286 253.3805 -113083.6895 889.4881 2.0175 0.0000 35016.5735 -53380.1142 306.7934 -88396.6876 -53202.0592 307.1273 -12058.0075 90.7694 455973.4431 -58.6631 -60.4703 SMD 2280900 -25.973 -3.26964 -16.816 0 0 -42.7305 PRESSURE: 2280900 -11427.6 242.454 35.753 242.454 -11491.5 353.677 41.3165 362.27 -13128.4 GPRESSURE: 2280900 615.655 133.581 -52.0285 291.302 764.977 93.4102 -12.8338 35.5706 -786.106 PRESSAVG: 2280900 635.376 82.4406 220.337 82.4406 711.975 63.9036 222.738 76.0468 -1248.06 GPRESSAVG: 2280900 635.896 96.2389 221.428 83.0524 712.463 61.4543 212.716 76.2301 -1246.33 ENERGY: 2280900 6400.7476 12272.6634 4963.8796 252.3550 -113536.1445 1224.9965 1.5914 0.0000 35124.5086 -53295.4025 307.7391 -88419.9112 -53109.2076 307.4008 -12015.8338 198.1755 455812.2979 33.0971 34.0105 SMD 2281000 -26.225 -2.81334 -16.7912 0 0 -44.521 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2281000 -11274.4 -185.727 442.144 -185.727 -12260.9 307.479 442.34 316.596 -13575 GPRESSURE: 2281000 633.995 -244.386 213.347 -190.747 246.242 245.491 349.229 326.196 -1270.17 PRESSAVG: 2281000 668.705 -2.43048 150.773 -2.43048 443.179 14.2676 149.506 26.8731 -1180.87 GPRESSAVG: 2281000 667.701 -7.64102 153.429 5.61547 447.171 6.25467 142.657 42.2919 -1176.34 TIMING: 2281000 CPU: 53069.2, 0.0233363/step Wall: 53069.2, 0.0233363/step, 24.1077 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2281000 6300.1676 12267.2237 5063.5653 252.5560 -113400.3657 1126.0916 2.3478 0.0000 35071.6281 -53316.7858 307.2758 -88388.4139 -53130.9508 308.3303 -12370.1373 -129.9783 455564.7136 -22.9956 -20.4881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2281000 WRITING COORDINATES TO DCD FILE AT STEP 2281000 WRITING COORDINATES TO RESTART FILE AT STEP 2281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2281000 FINISHED WRITING RESTART VELOCITIES SMD 2281100 -25.7039 -2.6998 -16.3881 0 0 -72.6003 PRESSURE: 2281100 -11447.3 -365.268 369.884 -365.268 -11929.6 -57.0918 362.739 -53.1859 -13139.5 GPRESSURE: 2281100 1029.14 -336.498 152.561 -262.657 769.819 118.911 360.709 205.004 -765.478 PRESSAVG: 2281100 706.139 -15.1077 49.5629 -15.1077 481.859 70.9263 52.4023 73.1759 -1233.49 GPRESSAVG: 2281100 712.113 -5.5962 51.4399 -25.6161 484.749 86.1175 60.1218 69.9007 -1229.86 ENERGY: 2281100 6362.6744 12205.7464 5075.4501 248.2327 -113704.1164 1419.2183 2.0250 0.0000 35056.6854 -53334.0842 307.1449 -88390.7696 -53140.9001 307.7102 -12172.1493 344.4921 455872.9286 -15.1648 -10.9994 SMD 2281200 -25.6739 -2.21661 -16.2961 0 0 -79.0603 PRESSURE: 2281200 -11483.5 -119.75 470.868 -119.75 -12732.3 193.627 471.073 193.666 -13837.4 GPRESSURE: 2281200 751.221 13.2015 359.643 -105.934 -245.001 120.403 129.521 103.319 -1538.34 PRESSAVG: 2281200 798.247 -64.9187 154.431 -64.9187 432.555 62.7663 148.072 64.3159 -1157.47 GPRESSAVG: 2281200 790.782 -73.8778 150.44 -51.4443 434.506 55.6484 143.026 56.1826 -1164.61 ENERGY: 2281200 6345.9030 12167.2475 5061.2015 267.7369 -113683.7370 1209.3138 3.1638 0.0000 35310.6265 -53318.5440 309.3697 -88629.1706 -53131.6782 308.1803 -12684.3969 -344.0386 455629.3732 24.4445 20.2274 SMD 2281300 -25.8747 -1.61862 -16.1893 0 0 -86.5496 PRESSURE: 2281300 -11528.3 -432.727 397.462 -432.727 -11882.6 -195.806 425.961 -206.349 -13314 GPRESSURE: 2281300 922.181 -84.1643 276.994 12.1521 724.777 -216.077 233.056 -153.332 -1030.47 PRESSAVG: 2281300 762.93 -78.4354 37.3091 -78.4354 387.907 141.193 45.3866 141.727 -1173.86 GPRESSAVG: 2281300 770.609 -75.0525 35.3936 -87.1918 381.155 140.308 44.6714 127.342 -1174.34 ENERGY: 2281300 6346.6469 12193.8475 5052.8101 257.2235 -113437.8820 1228.9441 3.4231 0.0000 35021.7591 -53333.2278 306.8389 -88354.9869 -53144.5690 308.5071 -12241.6621 205.4945 455153.4691 -7.6731 -7.5260 SMD 2281400 -25.0986 -1.83004 -16.1145 0 0 -91.815 PRESSURE: 2281400 -11876.4 -553.217 36.7234 -553.217 -11665.5 120.066 27.0815 130.12 -13503.8 GPRESSURE: 2281400 477.314 -196.279 138.965 -100.028 709.59 298.804 0.654389 132.605 -1146.05 PRESSAVG: 2281400 760.846 -67.3375 120.835 -67.3375 477.036 86.3071 116.158 91.4284 -1226.79 GPRESSAVG: 2281400 751.38 -56.8713 127.46 -65.8991 476.276 83.9802 109.003 99.7283 -1225.34 ENERGY: 2281400 6414.1041 12266.9533 5043.6111 243.3818 -113759.8288 1332.9945 1.6884 0.0000 35233.7188 -53223.3768 308.6959 -88457.0956 -53045.6179 308.3014 -12348.5590 13.6195 454660.2292 3.6958 0.7734 SMD 2281500 -25.213 -1.95977 -16.5293 0 0 -63.0691 PRESSURE: 2281500 -11427.4 -14.5128 -16.6317 -14.5128 -11614.3 -126.317 -29.0618 -102.149 -12969 GPRESSURE: 2281500 917.818 34.6073 -102.181 17.9834 370.454 -243.026 -94.4178 -269.748 -820.246 PRESSAVG: 2281500 677.947 -83.4058 9.79888 -83.4058 510.838 56.8343 -1.4255 73.0762 -1202.6 GPRESSAVG: 2281500 680.108 -95.2005 9.29962 -78.9488 502.99 67.0371 2.87566 73.7216 -1197.33 ENERGY: 2281500 6348.6804 12144.4693 5011.6691 251.0468 -113508.0627 1228.3035 2.0609 0.0000 35218.9166 -53302.9162 308.5662 -88521.8328 -53119.1850 307.8966 -12003.5710 156.0090 455480.9832 -4.6059 -4.7437 SMD 2281600 -25.8521 -1.95588 -17.146 0 0 -20.2854 PRESSURE: 2281600 -11832.2 168.063 46.1946 168.063 -12005.3 -22.1704 28.4756 0.159465 -13664.8 GPRESSURE: 2281600 513.719 45.4298 -164.109 241.133 433.267 -278.217 16.2171 -109.294 -1226.92 PRESSAVG: 2281600 769.984 18.7414 128.14 18.7414 480.126 174.669 109.861 195.592 -1223.47 GPRESSAVG: 2281600 770.635 23.4571 128.533 17.9423 486.961 161.911 115.072 188.507 -1223.58 ENERGY: 2281600 6337.8303 12022.2011 5084.4945 224.5330 -113570.7927 1073.5639 2.5006 0.0000 35473.6904 -53351.9788 310.7984 -88825.6693 -53163.1860 308.5961 -12500.7350 -93.3127 455181.8971 8.8783 11.3401 SMD 2281700 -26.0795 -2.68609 -17.2342 0 0 -14.2283 PRESSURE: 2281700 -11831.4 -287.535 -212.334 -287.535 -11034.7 51.1214 -232.926 67.7467 -13242.3 GPRESSURE: 2281700 588.808 -261.513 -155.928 -201.222 912.344 169.661 -113.285 267.685 -822.472 PRESSAVG: 2281700 727.175 -147.589 124.182 -147.589 545.139 62.9481 110.323 79.9426 -1239.84 GPRESSAVG: 2281700 728.775 -150.201 106.59 -145.525 543.851 72.4327 119.454 81.3319 -1242.66 ENERGY: 2281700 6365.6428 12257.5416 5025.4673 234.1692 -113614.4806 1343.0232 2.1837 0.0000 35018.8594 -53367.5935 306.8135 -88386.4528 -53184.2040 308.8134 -12036.1390 226.2267 454363.4562 10.8237 9.9898 SMD 2281800 -26.0866 -2.80435 -17.6986 0 -0 17.9696 PRESSURE: 2281800 -11989.5 149.478 446.493 149.478 -11948.8 -6.86659 429.21 7.35113 -13258.8 GPRESSURE: 2281800 292.832 69.2971 400.329 48.9114 114.838 -102.189 235.137 159.724 -1096.6 PRESSAVG: 2281800 660.277 -96.7413 80.9134 -96.7413 446.232 88.8618 62.9369 105.423 -1070.69 GPRESSAVG: 2281800 659.303 -97.2648 93.6279 -101.91 446.942 83.7562 52.4731 115.341 -1069.94 ENERGY: 2281800 6416.0550 12226.3538 5066.4345 256.7303 -113538.5284 1104.9282 2.0240 0.0000 35077.7055 -53388.2971 307.3290 -88466.0026 -53206.1069 307.9982 -12399.0406 -229.6427 454821.5948 11.9399 12.1018 SMD 2281900 -25.958 -2.69366 -17.8321 0 -0 27.1713 PRESSURE: 2281900 -11941.9 -239.368 510.233 -239.368 -12064.6 180.745 489.306 195.094 -13504.2 GPRESSURE: 2281900 434.802 -30.1902 314.03 74.4794 123.722 127.677 318.756 144.951 -1199.72 PRESSAVG: 2281900 705.712 -41.5588 190.922 -41.5588 527.422 59.4015 169.439 72.5208 -1248.42 GPRESSAVG: 2281900 705.141 -43.3178 186.963 -28.3421 529.605 50.5198 162.952 70.9526 -1249.13 ENERGY: 2281900 6310.3619 12145.3774 5029.5627 235.7706 -113281.2152 1000.4945 1.6484 0.0000 35256.6979 -53301.3017 308.8973 -88557.9996 -53112.3165 308.2973 -12503.5481 -213.7306 454796.2291 -5.0939 -4.7953 SMD 2282000 -26.0677 -3.04645 -17.3182 0 0 -8.60473 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2282000 -10981.8 99.902 368.892 99.902 -11187.3 -8.10523 356.497 -6.15656 -12239.8 GPRESSURE: 2282000 959.972 200.851 270.463 201.555 965.264 -123.795 179.126 -51.9403 -278.822 PRESSAVG: 2282000 616.968 -20.5044 94.0581 -20.5044 399.736 -2.72131 77.0195 2.6941 -1046.24 GPRESSAVG: 2282000 619.121 -16.7003 96.1833 -29.1598 408.089 -3.5695 82.3277 -3.20981 -1046.55 TIMING: 2282000 CPU: 53092.4, 0.0232257/step Wall: 53092.4, 0.0232257/step, 23.9869 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2282000 6291.1947 12298.4381 5054.2898 248.5370 -113626.4284 1279.6840 1.5849 0.0000 35185.4285 -53267.2714 308.2728 -88452.6999 -53088.2859 307.6962 -11469.6283 548.8045 454681.8413 -9.8456 -6.4472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2282000 WRITING COORDINATES TO DCD FILE AT STEP 2282000 WRITING COORDINATES TO RESTART FILE AT STEP 2282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2282000 FINISHED WRITING RESTART VELOCITIES SMD 2282100 -26.0888 -2.87996 -17.0519 0 0 -27.1702 PRESSURE: 2282100 -11773.6 72.4283 5.14792 72.4283 -11730.2 387.045 0.317928 378.217 -12804.9 GPRESSURE: 2282100 407.064 182.82 25.9085 14.0244 336.081 277.78 -117.181 155.587 -646.04 PRESSAVG: 2282100 620.511 38.8894 85.2448 38.8894 450.273 88.151 77.6786 86.1674 -1090.3 GPRESSAVG: 2282100 620.006 31.9282 89.7731 35.9218 442.417 90.4416 76.6136 87.8243 -1090.28 ENERGY: 2282100 6330.2165 12207.9759 4998.4348 263.6885 -113466.7032 1193.7161 2.0006 0.0000 35210.5651 -53260.1055 308.4931 -88470.6706 -53079.1801 308.4084 -12102.8949 32.3685 455406.6855 -6.5037 -9.2867 SMD 2282200 -26.0552 -2.56531 -16.6209 0 0 -57.1906 PRESSURE: 2282200 -12342.1 -124.735 506.922 -124.735 -12404.4 407.944 511.728 401.104 -13364.1 GPRESSURE: 2282200 291.525 -154.578 359.057 -105.35 -154.419 12.7773 334.082 185.04 -1367.3 PRESSAVG: 2282200 741.217 5.20539 152.093 5.20539 465.57 73.9607 154.405 64.6952 -1110.1 GPRESSAVG: 2282200 739.795 8.61618 148.989 6.61779 467.553 77.2591 150.111 65.8456 -1106.66 ENERGY: 2282200 6402.1139 12325.5644 5024.7888 228.5052 -113287.8780 1087.4446 1.4382 0.0000 34925.1522 -53292.8707 305.9925 -88218.0229 -53114.7462 308.2629 -12703.5222 -410.0648 455225.8222 32.2290 33.5628 SMD 2282300 -25.4747 -2.12762 -16.052 0 0 -96.7865 PRESSURE: 2282300 -10767.5 68.3219 316.643 68.3219 -11409.6 93.4949 307.595 90.0089 -12513.4 GPRESSURE: 2282300 1413.53 46.9602 272.462 87.7876 866.802 -3.79612 95.182 -77.2515 -832.16 PRESSAVG: 2282300 576.602 33.3151 126.27 33.3151 474.662 149.854 123.225 146.238 -1040.78 GPRESSAVG: 2282300 584.636 39.3857 121.202 29.7577 477.083 147.697 126.351 144.562 -1045.47 ENERGY: 2282300 6387.9107 12256.6829 5009.9657 237.0334 -113504.7299 1262.0765 1.2525 0.0000 35075.4553 -53274.3529 307.3093 -88349.8082 -53093.1939 308.0734 -11563.4867 482.7225 454454.0426 3.4935 5.4163 SMD 2282400 -25.3437 -1.71271 -15.6755 0 0 -123.011 PRESSURE: 2282400 -11794.9 -128.398 150.658 -128.398 -11868.6 -8.61499 146.222 3.14577 -13427.5 GPRESSURE: 2282400 793.187 -38.6366 -13.0018 1.55343 407.076 59.3963 30.164 -86.5688 -1234.57 PRESSAVG: 2282400 723.807 -106.184 191.742 -106.184 563.794 11.4989 189.782 11.8302 -1255.22 GPRESSAVG: 2282400 722.613 -111.856 204.392 -95.8308 565.02 17.5242 185.446 18.1503 -1247.07 ENERGY: 2282400 6342.7809 12206.7757 5053.2742 237.1432 -113420.2893 1172.9594 1.0594 0.0000 35105.9042 -53300.3923 307.5761 -88406.2965 -53115.0507 307.9152 -12363.6772 -11.4369 454779.4940 10.7933 13.5205 SMD 2282500 -25.2778 -1.22731 -15.5507 0 0 -131.756 PRESSURE: 2282500 -11783.9 -222.955 343.461 -222.955 -12094.2 66.8085 340.572 66.9267 -13746.8 GPRESSURE: 2282500 681.552 18.5534 202.629 59.2652 734.434 82.5893 278.855 47.9524 -1148.01 PRESSAVG: 2282500 698.32 -35.9047 162.414 -35.9047 461.068 -2.89562 156.811 10.1915 -1184.7 GPRESSAVG: 2282500 695.495 -32.3283 158.035 -52.0281 453.902 -8.89931 163.975 -0.104454 -1187.61 ENERGY: 2282500 6360.0802 12251.2896 5067.6592 250.3644 -113444.2257 1139.5198 0.6422 0.0000 35088.3279 -53286.3425 307.4221 -88374.6704 -53098.4599 308.1477 -12541.6526 89.3237 454981.3943 -8.4380 -12.7365 SMD 2282600 -25.1048 -0.898744 -15.5376 0 0 -132.734 PRESSURE: 2282600 -11872.2 -136.074 -42.2316 -136.074 -11791.4 334.45 -38.0791 328.956 -13344.7 GPRESSURE: 2282600 665.766 169.989 153.242 86.448 830.583 351.302 -81.4485 173.691 -1130.68 PRESSAVG: 2282600 641.871 -31.5716 109.165 -31.5716 472.557 1.14905 112.548 -3.09914 -1068.28 GPRESSAVG: 2282600 637.731 -33.3028 107.37 -25.8169 474.444 1.69204 109.742 6.22234 -1078.57 ENERGY: 2282600 6435.6062 12146.0667 5008.9870 247.9527 -113674.1670 1278.5744 0.5129 0.0000 35282.9623 -53273.5049 309.1274 -88556.4672 -53088.0035 308.2679 -12336.1057 121.8905 455114.8608 15.3828 11.2024 SMD 2282700 -24.9966 -0.935647 -16.1453 0 0 -90.5765 PRESSURE: 2282700 -11445 -295.208 65.2108 -295.208 -11251.9 -61.4406 63.6366 -59.0485 -13331.9 GPRESSURE: 2282700 798.509 -66.1508 117.774 46.3237 660.33 40.879 -87.8137 -139.263 -1240.54 PRESSAVG: 2282700 665.527 -99.149 21.6401 -99.149 530.407 110.728 29.1499 102.802 -1087.53 GPRESSAVG: 2282700 666.21 -103.201 29.5388 -96.7871 528.919 116.13 29.8316 95.8733 -1091.63 ENERGY: 2282700 6366.1275 12101.3000 5060.5297 230.8357 -113510.4917 1336.0172 0.4152 0.0000 35135.8252 -53279.4412 307.8382 -88415.2664 -53096.2231 308.3250 -12009.6084 72.7665 455598.2589 36.1351 34.5012 SMD 2282800 -25.326 -1.52416 -16.7657 0 0 -47.5462 PRESSURE: 2282800 -11094.8 -158.355 -84.188 -158.355 -12033.9 -242.715 -93.4595 -242.906 -13035.3 GPRESSURE: 2282800 975.384 35.0184 -16.6787 -102.865 144.622 -7.31908 -206.07 -100.069 -1045.24 PRESSAVG: 2282800 716.195 -69.2484 98.3744 -69.2484 402.575 -34.284 93.5467 -34.7641 -1138.99 GPRESSAVG: 2282800 717.279 -57.6962 80.8265 -73.7232 396.811 -39.261 100.583 -42.6919 -1131.9 ENERGY: 2282800 6358.0302 12188.7991 5003.0431 241.5316 -113525.5791 1291.8674 0.6112 0.0000 35165.1222 -53276.5743 308.0949 -88441.6965 -53087.3843 308.0846 -12054.6738 24.9221 456040.2887 -6.7396 -5.9350 SMD 2282900 -25.8479 -2.09911 -17.0534 0 0 -27.6279 PRESSURE: 2282900 -11097.8 -187.109 -63.9902 -187.109 -11599.7 332.324 -79.6543 335.402 -13271.1 GPRESSURE: 2282900 724.974 -153.283 -64.5607 -50.0615 509.992 387.073 -63.408 120.619 -1359.7 PRESSAVG: 2282900 748.159 -42.0202 120.875 -42.0202 434.854 5.34117 107.517 9.60707 -1154.31 GPRESSAVG: 2282900 753.278 -49.7729 130.674 -34.5743 447.246 11.606 104.313 14.5243 -1162.98 ENERGY: 2282900 6431.2713 12247.8046 5037.3785 264.8176 -113580.4462 1195.1194 1.2088 0.0000 35128.3000 -53274.5459 307.7723 -88402.8459 -53087.6844 308.4818 -11989.5457 -41.5778 455003.0423 9.5677 12.5155 SMD 2283000 -26.0278 -2.53794 -17.1109 0 0 -23.6995 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2283000 -11830.1 101.965 385.889 101.965 -11515.1 183.871 382.659 191.493 -13635.6 GPRESSURE: 2283000 508.789 148.427 360.493 178.223 670.999 -33.2823 300.85 91.7144 -1434.09 PRESSAVG: 2283000 699.539 -55.1015 191.191 -55.1015 542.519 74.7338 183.233 77.8416 -1228.96 GPRESSAVG: 2283000 699.319 -62.471 186.293 -54.5937 534.696 68.0548 183.712 91.1955 -1216.81 TIMING: 2283000 CPU: 53115.7, 0.023297/step Wall: 53115.7, 0.023297/step, 24.0542 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2283000 6397.1956 12163.5138 5052.2132 242.4729 -113344.8818 1060.8146 1.5957 0.0000 35224.9537 -53202.1222 308.6191 -88427.0760 -53015.3406 308.7715 -12326.9427 -84.7689 455342.3706 4.3649 5.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2283000 WRITING COORDINATES TO DCD FILE AT STEP 2283000 WRITING COORDINATES TO RESTART FILE AT STEP 2283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2283000 FINISHED WRITING RESTART VELOCITIES SMD 2283100 -25.9859 -2.71745 -17.0998 0 0 -24.54 PRESSURE: 2283100 -11464.9 26.1142 486.445 26.1142 -11831.4 137.296 479.248 148.202 -13374.5 GPRESSURE: 2283100 994.727 -8.98698 309.767 -35.773 431.547 -120.718 198.123 -161.537 -1041.37 PRESSAVG: 2283100 745.952 -116.829 119.42 -116.829 593.576 25.5392 112.432 32.1672 -1365.12 GPRESSAVG: 2283100 746.496 -108.526 118.046 -125.165 594.997 32.0514 103.708 14.4198 -1359.55 ENERGY: 2283100 6441.0137 12315.7343 5018.6959 237.6328 -113850.8041 1375.9837 2.0937 0.0000 35253.5506 -53206.0995 308.8697 -88459.6501 -53015.5536 309.4962 -12223.6019 128.3002 455038.0375 -8.5299 -6.0197 SMD 2283200 -25.8934 -2.42006 -17.2074 0 0 -17.1308 PRESSURE: 2283200 -12102.7 -57.3347 252.969 -57.3347 -12254.7 649.699 243.804 658.61 -13889.4 GPRESSURE: 2283200 37.9849 -126.687 131.965 -2.70818 183.695 248.738 101.325 442.619 -1511.18 PRESSAVG: 2283200 686.203 -90.4628 47.2081 -90.4628 469.486 264.707 37.5459 274.037 -1133.86 GPRESSAVG: 2283200 685.335 -92.5657 65.7451 -93.4962 473.176 265.095 39.551 273.09 -1143.97 ENERGY: 2283200 6513.3323 12333.4688 5067.0368 246.1614 -113285.2133 933.1490 2.5476 0.0000 34992.7571 -53196.7603 306.5848 -88189.5174 -53018.5634 307.7796 -12748.9474 -429.8336 456156.7104 7.2775 4.8458 SMD 2283300 -25.572 -2.26626 -16.8165 0 0 -44.3641 PRESSURE: 2283300 -11882.5 147.077 -323.525 147.077 -11705.9 268.327 -342.436 290.104 -13448.2 GPRESSURE: 2283300 461.893 62.7533 -323.203 132.642 568.707 234.187 -221.96 180.342 -1125.28 PRESSAVG: 2283300 740.439 -27.1457 -51.235 -27.1457 370.843 131.735 -65.8983 149.678 -1141.13 GPRESSAVG: 2283300 736.072 -31.4707 -68.4344 -20.7851 366.555 127.639 -58.141 151.239 -1135.74 ENERGY: 2283300 6363.4013 12284.3245 5045.6372 243.4623 -113470.0380 1156.2440 5.4830 0.0000 35172.9994 -53198.4863 308.1639 -88371.4857 -53013.6308 308.8325 -12345.5360 -31.5593 455665.1436 -9.9489 -11.0389 SMD 2283400 -25.3256 -2.26956 -16.3937 0 0 -73.806 PRESSURE: 2283400 -11548.8 9.02533 -538.159 9.02533 -11872.6 316.135 -560.161 326.84 -12972.8 GPRESSURE: 2283400 699.334 68.3634 -511.775 0.168346 449.483 266.577 -184.588 381.241 -906.92 PRESSAVG: 2283400 677.651 -80.2204 -37.6459 -80.2204 427.413 179.636 -57.8754 197.812 -1092.25 GPRESSAVG: 2283400 678.784 -82.4245 -46.2952 -79.5976 426.98 182.112 -62.1944 212.888 -1095.97 ENERGY: 2283400 6345.8325 12180.1065 5056.0621 251.2679 -113493.9849 1232.4498 4.4131 0.0000 35250.4755 -53173.3775 308.8427 -88423.8530 -52986.0012 308.2244 -12131.4151 80.6326 455692.2329 4.2717 3.2646 SMD 2283500 -25.3265 -1.77339 -16.3686 0 0 -75.6217 PRESSURE: 2283500 -11843 -5.2638 -393.983 -5.2638 -11892.5 -45.2919 -409.745 -48.5847 -13344.1 GPRESSURE: 2283500 545.779 -19.0474 -171.503 200.347 194.992 33.3796 -371.482 -23.3764 -1541.86 PRESSAVG: 2283500 599.677 38.9453 -154.041 38.9453 411.596 80.3398 -174.209 82.324 -1012.49 GPRESSAVG: 2283500 601.976 46.7983 -142.425 36.1274 416.095 83.3121 -173.008 82.6607 -1013.77 ENERGY: 2283500 6375.4157 12223.3044 5085.6356 242.2999 -113503.1140 1131.7993 3.1659 0.0000 35259.8428 -53181.6503 308.9248 -88441.4931 -52995.7906 308.7560 -12359.8429 -267.0306 456085.7067 -0.4042 1.4351 SMD 2283600 -25.5494 -1.11292 -16.623 0 0 -58.0138 PRESSURE: 2283600 -12085.9 -221.502 -92.2689 -221.502 -11616.3 -233.947 -85.3883 -238.593 -13151.9 GPRESSURE: 2283600 373.809 -109.714 -92.7567 -111.966 544.589 -74.0829 -106.26 -40.631 -1226.32 PRESSAVG: 2283600 639.623 -68.8051 -152.765 -68.8051 399.635 -32.0665 -165.174 -32.4927 -1092.01 GPRESSAVG: 2283600 635.52 -68.1697 -150.457 -68.2287 406.312 -43.3804 -159.003 -38.1285 -1092.84 ENERGY: 2283600 6400.8780 12357.7334 5065.0732 229.2060 -113824.5288 1271.5743 1.6667 0.0000 35198.8455 -53299.5516 308.3904 -88498.3972 -53116.3596 309.5695 -12284.6890 -102.6423 455520.4003 -17.5853 -17.0014 SMD 2283700 -25.5525 -1.63368 -16.6397 0 0 -56.9229 PRESSURE: 2283700 -11785.2 -56.8281 -339.021 -56.8281 -11770.4 5.13255 -348.379 26.7784 -13171.7 GPRESSURE: 2283700 475.575 71.4543 -128.419 134.35 511.583 222.883 -29.2087 20.3303 -927.645 PRESSAVG: 2283700 675.024 -120.318 -63.8658 -120.318 421.229 59.4332 -73.5826 75.8797 -1104.01 GPRESSAVG: 2283700 676.502 -117.402 -62.5832 -115.03 416.758 59.2206 -78.5341 86.8898 -1092.05 ENERGY: 2283700 6332.7298 12285.5947 5078.8800 233.6984 -113637.8217 1162.0841 2.6069 0.0000 35226.2533 -53315.9745 308.6305 -88542.2277 -53130.2625 308.4492 -12242.4295 19.8375 455546.4323 -2.5840 0.4027 SMD 2283800 -25.9525 -2.47183 -16.4593 0 0 -69.5303 PRESSURE: 2283800 -11414.2 -442.574 -305.923 -442.574 -11786.7 -107.588 -317.942 -95.5061 -13217.4 GPRESSURE: 2283800 781.137 -149.865 -136.36 -164.537 736.522 -89.8641 -224.106 93.5231 -809.945 PRESSAVG: 2283800 689.584 -115.285 24.4284 -115.285 510.23 70.3737 12.7397 86.7202 -1113.78 GPRESSAVG: 2283800 693.887 -117.977 18.9803 -120.845 498.89 73.45 15.7531 83.7336 -1116.46 ENERGY: 2283800 6359.8584 12310.8802 5030.6672 235.7920 -113716.2316 1289.1939 1.6253 0.0000 35111.1120 -53377.1027 307.6217 -88488.2147 -53191.9655 308.1012 -12139.4384 235.9046 455600.6285 28.6784 25.4379 SMD 2283900 -26.1552 -2.5009 -16.4273 0 0 -71.8172 PRESSURE: 2283900 -11724.6 -386.226 8.62834 -386.226 -12078.2 -47.672 -6.38893 -35.4746 -13919.9 GPRESSURE: 2283900 648.642 -41.9708 -104.887 -74.3855 512.807 68.4392 35.3798 13.6047 -1421.27 PRESSAVG: 2283900 596.148 -89.2358 5.58342 -89.2358 573.263 50.1182 -10.3035 62.1188 -1122.03 GPRESSAVG: 2283900 587.798 -92.8348 -0.416528 -80.5883 577.765 50.3908 -9.44251 46.302 -1127.24 ENERGY: 2283900 6284.1729 12216.2235 5033.8875 232.6443 -113372.3137 1134.3769 1.4275 0.0000 35085.1585 -53384.4227 307.3943 -88469.5811 -53199.1223 308.2625 -12574.2624 -86.6088 456983.8072 15.7942 12.7737 SMD 2284000 -25.8316 -2.37273 -16.2149 0 0 -86.6507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2284000 -10961.4 -18.7285 161.4 -18.7285 -11297.9 -19.4083 151.16 -3.96641 -12921.4 GPRESSURE: 2284000 1082.21 127.007 74.6766 135.093 828.981 205.038 95.2513 222.082 -643.128 PRESSAVG: 2284000 720.74 -13.8611 62.0248 -13.8611 454.976 12.3125 46.2959 27.9542 -1184.96 GPRESSAVG: 2284000 711.869 -12.0231 63.202 -18.9827 454.738 14.9196 48.6115 31.0516 -1184.36 TIMING: 2284000 CPU: 53139, 0.023293/step Wall: 53139, 0.023293/step, 24.0435 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2284000 6388.3613 12325.5327 5009.9554 234.1025 -113729.6699 1561.5965 1.7188 0.0000 34805.5436 -53402.8591 304.9445 -88208.4027 -53228.2244 307.9066 -11726.8799 422.6864 456716.8468 -3.0819 -5.9193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2284000 WRITING COORDINATES TO DCD FILE AT STEP 2284000 WRITING COORDINATES TO RESTART FILE AT STEP 2284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2284000 FINISHED WRITING RESTART VELOCITIES SMD 2284100 -25.4796 -2.22612 -16.1643 0 0 -90.2345 PRESSURE: 2284100 -12033.5 -250.165 86.514 -250.165 -11949.9 140.523 67.238 145.786 -13749 GPRESSURE: 2284100 330.951 -107.635 -145.432 17.3202 26.6718 -222.066 -117.201 79.6183 -1473.96 PRESSAVG: 2284100 606.265 -95.6065 3.49374 -95.6065 564.358 153.683 -10.4441 163.149 -1200.66 GPRESSAVG: 2284100 622.45 -95.5105 14.9017 -93.8674 560.65 155.997 -18.7248 169.466 -1202.14 ENERGY: 2284100 6453.9799 12189.4540 4993.6142 249.6999 -113776.6953 1284.3207 1.4700 0.0000 35162.9793 -53441.1773 308.0762 -88604.1566 -53263.3926 308.3323 -12577.4775 -372.1137 456292.7741 -10.0129 -6.3464 SMD 2284200 -25.2039 -1.81085 -17.3562 0 0 -7.48656 PRESSURE: 2284200 -11337.5 -167.179 157.445 -167.179 -12151.5 -142.071 140.998 -136.183 -13204.1 GPRESSURE: 2284200 889.002 5.92958 -179.961 -139.141 126.12 -69.44 26.3241 -174.431 -1094.62 PRESSAVG: 2284200 692.092 14.2215 -2.83982 14.2215 462.031 -15.8388 -20.473 -12.1867 -1188.83 GPRESSAVG: 2284200 681.861 20.3245 -6.83302 9.34847 467.838 -23.9171 -13.6586 -8.91981 -1189.64 ENERGY: 2284200 6293.7447 12178.1330 4958.3336 228.3001 -113494.8733 1188.9780 1.7164 0.0000 35146.1356 -53499.5318 307.9286 -88645.6674 -53311.1677 308.4609 -12231.0266 -26.5005 456418.8566 -11.5683 -13.3120 LDB: ============= START OF LOAD BALANCING ============== 53188 LDB: ============== END OF LOAD BALANCING =============== 53188 SMD 2284300 -25.2036 -2.15045 -17.5611 0 -0 6.67388 PRESSURE: 2284300 -11566.9 -22.3304 317.583 -22.3304 -11506.9 202.052 292.748 219.96 -13405.6 GPRESSURE: 2284300 585.393 -83.0179 70.3736 -2.85394 551.602 165.01 23.8558 137.914 -1446.19 PRESSAVG: 2284300 647.102 -37.876 -35.717 -37.876 531.258 -10.6885 -56.2174 2.75074 -1160.48 GPRESSAVG: 2284300 644.74 -49.2004 -39.8168 -35.6178 531.748 -7.16355 -56.6094 -8.1129 -1161.6 ENERGY: 2284300 6303.9790 12130.1969 4979.8195 247.7404 -113546.0041 1214.5761 2.4803 0.0000 35123.8925 -53543.3194 307.7337 -88667.2119 -53355.6816 306.6992 -12159.8052 -103.0647 456062.3163 5.9586 4.9629 LDB: ============= START OF LOAD BALANCING ============== 53190.3 LDB: TIME 53190.3 LOAD: AVG 1.54919 MAX 1.59144 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26459 LDB: TIME 53190.3 LOAD: AVG 1.54919 MAX 1.59144 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26459 LDB: ============== END OF LOAD BALANCING =============== 53190.4 SMD 2284400 -25.9623 -2.36709 -17.4098 0 0 -3.90207 PRESSURE: 2284400 -11985.8 197.212 25.3439 197.212 -10881.6 -123.022 -0.0782079 -109.676 -13376.6 GPRESSURE: 2284400 598.29 253.4 111.053 312.522 881.19 -126.8 117.784 210.956 -1040.39 PRESSAVG: 2284400 543.302 22.3158 59.2683 22.3158 505.846 85.6067 32.9777 101.922 -1052.18 GPRESSAVG: 2284400 550.415 20.0761 70.302 13.2974 508.744 87.1693 37.011 103.86 -1046.05 ENERGY: 2284400 6293.3595 12242.6502 4964.8895 238.4002 -113605.9416 1246.7246 2.9589 0.0000 35201.1609 -53415.7978 308.4107 -88616.9587 -53230.5021 307.4504 -12081.3461 146.3646 455848.7067 -1.0110 4.3696 SMD 2284500 -26.1045 -2.84152 -16.7741 0 0 -48.1407 PRESSURE: 2284500 -12381.5 29.6536 -349.258 29.6536 -11548.3 13.6634 -379.552 23.2547 -13819.4 GPRESSURE: 2284500 372.866 24.0518 -159.568 30.5037 482.697 107.449 -175.155 53.368 -1348.97 PRESSAVG: 2284500 527.244 -29.1456 -64.2823 -29.1456 612.621 84.3011 -87.9987 93.8722 -1173.82 GPRESSAVG: 2284500 535.26 -18.5751 -66.3226 -23.7007 607.363 73.4928 -93.2131 94.2318 -1175.46 ENERGY: 2284500 6364.8780 12230.5572 4968.2038 233.0925 -113496.3070 1232.6823 3.2382 0.0000 35018.4345 -53445.2204 306.8097 -88463.6549 -53267.9495 307.7672 -12583.0610 -164.4705 455125.2317 -11.3179 -10.9472 SMD 2284600 -25.6583 -2.76189 -17.1189 0 0 -24.2575 PRESSURE: 2284600 -11729.3 175.874 -35.5585 175.874 -11458.6 -222.215 -68.3193 -215.296 -13140.6 GPRESSURE: 2284600 913.235 72.5526 98.1054 33.0467 1001.84 46.6526 71.9972 57.5353 -836.728 PRESSAVG: 2284600 715.842 -15.7249 -25.2317 -15.7249 520.359 -36.1509 -57.9941 -27.0352 -1197.4 GPRESSAVG: 2284600 707.708 -17.0491 -22.7275 -16.3904 522.225 -19.7586 -59.3711 -23.614 -1197.2 ENERGY: 2284600 6375.6057 12136.5747 4987.8278 222.6700 -113935.8943 1581.8542 3.0874 0.0000 35109.9448 -53518.3297 307.6115 -88628.2744 -53331.1489 307.6398 -12109.5018 359.4478 454623.1305 12.9338 10.9112 SMD 2284700 -25.372 -2.61971 -17.361 0 0 -7.50429 PRESSURE: 2284700 -12641.5 86.1423 208.674 86.1423 -11958.8 15.1038 176.384 22.7395 -13558.9 GPRESSURE: 2284700 39.5861 50.2753 231.578 229.492 251.887 111.251 242.066 65.0578 -1217.46 PRESSAVG: 2284700 659.139 -43.3083 138.561 -43.3083 556.704 -4.571 106.789 5.23504 -1139.42 GPRESSAVG: 2284700 650.179 -38.8865 135.889 -55.7399 559.977 -10.5342 109.616 7.26395 -1143.11 ENERGY: 2284700 6317.8115 12249.4979 5001.7826 250.2002 -113568.9221 1285.0545 3.3114 0.0000 34927.4562 -53533.8077 306.0126 -88461.2639 -53349.3854 307.2279 -12719.7514 -308.6629 456491.8468 25.4758 22.3487 SMD 2284800 -25.175 -2.4925 -17.5167 0 -0 3.24471 PRESSURE: 2284800 -11941.5 1.01223 100.234 1.01223 -11554.8 -91.6249 75.8066 -93.1333 -13026.6 GPRESSURE: 2284800 742.771 -63.326 94.4747 -163.47 673.045 -141.612 98.7774 22.5194 -1009.77 PRESSAVG: 2284800 628.555 29.4157 115.06 29.4157 435.62 27.5662 90.1937 29.4802 -1143.19 GPRESSAVG: 2284800 632.128 25.9189 107.834 30.6258 426.452 31.1577 81.8341 31.1565 -1139.09 ENERGY: 2284800 6256.5811 12301.6993 4987.0030 251.6315 -113742.0373 1468.4228 2.6010 0.0000 34959.0001 -53515.0986 306.2890 -88474.0987 -53332.6955 306.6399 -12174.2872 135.3482 457133.6339 -26.3397 -26.8363 SMD 2284900 -25.2836 -2.44017 -17.4032 0 0 -4.71282 PRESSURE: 2284900 -11769.8 -445.569 266.534 -445.569 -11512.1 24.5737 242.72 32.6547 -13020.4 GPRESSURE: 2284900 658.055 -155.915 139.64 -10.2304 616.772 141.727 191.1 68.43 -972.31 PRESSAVG: 2284900 674.124 -88.122 134.671 -88.122 536.619 -21.5437 106.584 -19.9405 -1158.76 GPRESSAVG: 2284900 674.329 -90.2325 132.466 -71.9421 538.926 -31.7936 114.639 -18.601 -1168.23 ENERGY: 2284900 6302.1996 12207.3676 5040.4213 251.8915 -113491.5147 1325.9323 2.1669 0.0000 34881.6526 -53479.8829 305.6113 -88361.5355 -53300.1673 307.2195 -12100.7597 100.8392 456820.5028 17.3262 15.0074 SMD 2285000 -25.5309 -2.26185 -17.2963 0 0 -12.2104 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2285000 -11108.2 -37.2305 161.378 -37.2305 -11535.2 -271.433 134.355 -258.505 -13032.5 GPRESSURE: 2285000 1075.74 246.668 50.1302 131.893 579.695 146.779 11.7933 85.1945 -701.485 PRESSAVG: 2285000 652.916 46.8144 75.4056 46.8144 491.627 -20.9432 52.2795 -10.456 -1179.72 GPRESSAVG: 2285000 652.81 52.8892 75.4029 46.5511 488.72 -2.62878 51.3377 -16.5159 -1170.61 TIMING: 2285000 CPU: 53162.1, 0.0231021/step Wall: 53162.1, 0.0231021/step, 23.8401 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2285000 6298.7894 12132.5928 5042.3388 227.3322 -113654.2568 1396.4515 3.7838 0.0000 35038.5437 -53514.4246 306.9859 -88552.9684 -53327.3289 306.2247 -11891.9675 317.9816 455978.4463 -11.7244 -9.6927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2285000 WRITING COORDINATES TO DCD FILE AT STEP 2285000 WRITING COORDINATES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART VELOCITIES SMD 2285100 -25.9071 -2.54248 -16.7517 0 0 -50.1155 PRESSURE: 2285100 -11272.2 -147.226 -205.552 -147.226 -11525.7 202.61 -227.627 220.755 -13269.9 GPRESSURE: 2285100 966.603 54.1113 -191.32 -137.043 580.329 175.087 -169.92 296.778 -775.158 PRESSAVG: 2285100 691.553 -44.4055 105.933 -44.4055 452.293 84.3329 90.819 94.2634 -1109.98 GPRESSAVG: 2285100 692.386 -57.3576 107.289 -53.9644 461.111 75.0762 86.9177 90.4385 -1112.02 ENERGY: 2285100 6333.0067 12357.8363 5020.2804 238.5866 -113834.8332 1403.2519 3.7700 0.0000 34971.2227 -53506.8787 306.3961 -88478.1014 -53329.4605 307.3996 -12022.5944 257.2581 454905.9134 11.2887 13.8255 SMD 2285200 -25.3541 -3.08412 -16.3865 0 0 -75.5558 PRESSURE: 2285200 -11831.5 -349.444 261.676 -349.444 -11541.8 121.188 241.53 144.652 -13366.4 GPRESSURE: 2285200 526.458 -165.046 122.549 -49.1371 492.897 -54.22 424.968 176.627 -1012.12 PRESSAVG: 2285200 698.371 -68.9353 54.8164 -68.9353 494.188 51.4381 31.7197 73.9361 -1195.37 GPRESSAVG: 2285200 700.294 -69.9675 54.1827 -58.8233 491.49 44.2205 24.16 78.262 -1195.16 ENERGY: 2285200 6372.8978 12204.8956 5003.7584 259.4236 -113612.0640 1342.1709 3.4791 0.0000 34881.6544 -53543.7843 305.6114 -88425.4386 -53367.1864 307.5641 -12246.5652 2.4123 455323.7252 -0.9370 -1.1271 SMD 2285300 -25.156 -2.12145 -16.6164 0 0 -59.6554 PRESSURE: 2285300 -11267.6 -157.684 -457.115 -157.684 -11979.9 332.165 -465.203 352.989 -13029.3 GPRESSURE: 2285300 929.611 -189.86 -394.521 -232.597 142.766 297.368 -379.234 119.532 -703.503 PRESSAVG: 2285300 673.205 -54.4264 1.2588 -54.4264 480.131 23.1278 -12.2509 42.18 -1171.74 GPRESSAVG: 2285300 670.859 -46.2307 -1.06488 -50.4714 479.625 26.2934 6.92776 45.5238 -1172.02 ENERGY: 2285300 6350.8966 12131.9881 4953.4275 252.4569 -113329.9733 1166.1128 2.8214 0.0000 35026.9967 -53445.2733 306.8848 -88472.2700 -53262.0241 307.0242 -12092.2572 122.9582 455954.2943 -6.1351 -7.1776 SMD 2285400 -25.0389 -1.37969 -16.4688 0 0 -69.9762 PRESSURE: 2285400 -11496.8 -86.7813 -232.67 -86.7813 -12379.3 -119.908 -250.311 -108.582 -13333.7 GPRESSURE: 2285400 617.233 -90.9108 -63.2693 109.805 103.009 20.1024 -103.134 82.6202 -1350.31 PRESSAVG: 2285400 532.889 -149.35 -27.317 -149.35 550.29 -19.0001 -40.8783 -3.37457 -1130.85 GPRESSAVG: 2285400 534.825 -149.692 -20.0719 -149.5 554.827 -11.1059 -53.4593 -8.13042 -1142.03 ENERGY: 2285400 6343.8261 12111.0747 5023.5079 250.2060 -113351.6579 1276.8081 2.3598 0.0000 34966.1916 -53377.6837 306.3520 -88343.8754 -53191.0548 307.3608 -12403.2514 -210.0213 455974.7479 -15.8886 -17.4607 SMD 2285500 -25.0228 -0.921627 -16.1641 0 0 -91.2188 PRESSURE: 2285500 -11366.8 234.302 -41.6745 234.302 -12046.2 210.516 -59.0155 214.703 -13235.3 GPRESSURE: 2285500 524.322 177.771 221.231 117.026 321.812 291.167 3.01115 290.837 -1139.17 PRESSAVG: 2285500 642.167 -65.1011 21.1249 -65.1011 376.858 -8.78373 3.28642 -2.79372 -1149.06 GPRESSAVG: 2285500 643.198 -69.1375 8.96549 -74.8174 373.18 -12.6642 2.17577 11.3835 -1145.84 ENERGY: 2285500 6382.0476 12053.5958 5050.7190 260.7683 -113068.9875 1111.9484 2.3501 0.0000 34840.7422 -53366.8161 305.2529 -88207.5583 -53183.0603 307.1366 -12216.0921 -97.6780 455722.4858 -43.3438 -43.1557 SMD 2285600 -25.2058 -0.859454 -16.0612 0 0 -98.4388 PRESSURE: 2285600 -11079.8 -51.9944 -26.9293 -51.9944 -11902.6 14.6576 -48.6658 21.6119 -13168 GPRESSURE: 2285600 1013.47 -58.9757 82.9288 -212.802 659.842 130.123 -43.1047 119.254 -979.375 PRESSAVG: 2285600 710.614 -105.438 -29.1123 -105.438 431.001 87.8153 -54.7058 94.8804 -1121.74 GPRESSAVG: 2285600 707.705 -107.157 -16.4704 -103.151 430.504 78.2269 -50.8186 86.8201 -1116.4 ENERGY: 2285600 6305.5561 12095.8299 4947.0655 243.4326 -113517.7894 1187.2984 2.9951 0.0000 35301.4484 -53434.1634 309.2893 -88735.6118 -53255.8809 307.6930 -12050.1409 231.3129 455575.6009 6.6260 7.2679 SMD 2285700 -24.9848 -1.055 -16.3124 0 0 -81.0508 PRESSURE: 2285700 -11885.6 -14.7773 -174.244 -14.7774 -12372 -36.3605 -200.753 -19.8967 -13839.3 GPRESSURE: 2285700 160.477 172.041 -181.304 68.6908 -170.535 133.069 -113.489 93.0757 -1565.47 PRESSAVG: 2285700 785.19 -76.6431 37.9751 -76.6431 326.809 8.32664 13.8359 20.5662 -1117.5 GPRESSAVG: 2285700 782.12 -73.9631 38.0384 -73.7289 328.942 20.7822 4.03417 9.13654 -1112.57 ENERGY: 2285700 6297.1753 12190.2859 5032.3050 245.5404 -113352.4802 1033.6437 1.8206 0.0000 35185.4064 -53366.3028 308.2726 -88551.7092 -53182.7170 308.0384 -12698.9745 -525.1765 456487.1232 -1.8348 -0.5044 SMD 2285800 -24.6239 -1.49925 -16.1714 0 0 -90.9234 PRESSURE: 2285800 -11293.6 -140.916 58.5461 -140.916 -11484.5 110.308 38.4694 122.437 -13180.8 GPRESSURE: 2285800 1075.55 -100.599 -18.869 -21.6232 658.806 155.158 18.4911 85.1007 -1026.67 PRESSAVG: 2285800 723.688 -2.83613 -48.184 -2.83613 446.123 33.3369 -71.8248 48.3383 -1174.07 GPRESSAVG: 2285800 734.814 6.18932 -52.007 -0.0866376 440.216 32.4015 -64.3416 62.31 -1177.53 ENERGY: 2285800 6344.5810 12180.0275 5080.7038 233.5732 -113483.1040 1146.8437 1.7561 0.0000 35080.4633 -53415.1554 307.3532 -88495.6187 -53226.4596 307.6681 -11986.2941 235.8957 455904.3707 -1.4200 -0.8324 SMD 2285900 -25.0209 -2.29515 -16.217 0 0 -87.8194 PRESSURE: 2285900 -11868.5 -133.621 85.2962 -133.621 -11843.7 -143.537 57.4291 -130.188 -13369 GPRESSURE: 2285900 703.026 -0.476556 180.691 80.1689 338.635 -318.023 155.889 -104.888 -1200.17 PRESSAVG: 2285900 731.587 14.2628 95.9685 14.2628 341.05 84.3137 74.4998 95.1483 -1163.44 GPRESSAVG: 2285900 728.107 8.74413 93.0244 6.27131 356.342 74.0752 76.852 90.7517 -1171.28 ENERGY: 2285900 6299.3902 12185.0440 5006.5045 254.2005 -113818.2156 1402.3933 1.9877 0.0000 35175.9284 -53492.7669 308.1896 -88668.6953 -53305.8774 307.3578 -12360.3728 -52.8352 455421.4106 -30.2683 -28.9435 SMD 2286000 -25.4606 -2.56469 -16.3864 0 0 -76.1215 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2286000 -11780.6 -227.503 223.706 -227.503 -11885.1 -411.788 193.774 -397.026 -13359.1 GPRESSURE: 2286000 914.425 -65.0973 77.8648 -130.11 312.712 -216.575 52.3707 -111.195 -1218.54 PRESSAVG: 2286000 706.77 -51.6803 71.6537 -51.6803 407.601 5.30617 43.221 17.7136 -1130.04 GPRESSAVG: 2286000 709.642 -61.3149 79.9187 -48.935 392.196 0.327757 42.2515 17.9593 -1126.77 TIMING: 2286000 CPU: 53185.4, 0.0232131/step Wall: 53185.4, 0.0232131/step, 23.9482 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2286000 6348.5565 12091.5959 4991.6392 245.7995 -113606.0541 1257.6548 2.3561 0.0000 35120.2983 -53548.1536 307.7022 -88668.4519 -53371.8137 307.0383 -12341.6123 2.8651 455837.6244 -5.2218 -8.3122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2286000 WRITING COORDINATES TO DCD FILE AT STEP 2286000 WRITING COORDINATES TO RESTART FILE AT STEP 2286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2286000 FINISHED WRITING RESTART VELOCITIES SMD 2286100 -25.0789 -1.83588 -16.1815 0 0 -90.4283 PRESSURE: 2286100 -11679.1 -322.807 4.34116 -322.807 -11286.2 40.06 -24.5268 58.4598 -13054.1 GPRESSURE: 2286100 842.781 56.3492 78.531 -54.1633 1044.3 81.9801 -95.4024 -12.8084 -866.732 PRESSAVG: 2286100 789.121 8.4904 82.2701 8.4904 497.645 32.359 52.9456 49.9886 -1198.69 GPRESSAVG: 2286100 785.63 12.1733 75.7581 10.8672 497.389 43.7708 55.843 46.9117 -1193.36 ENERGY: 2286100 6277.0136 12241.6023 4999.3738 237.7002 -113731.1729 1282.9060 2.6490 0.0000 35129.6231 -53560.3048 307.7839 -88689.9279 -53375.3822 307.7562 -12006.4566 340.1165 454399.0912 29.3571 29.8870 SMD 2286200 -25.1279 -1.2195 -16.3278 0 0 -80.3311 PRESSURE: 2286200 -11871.2 -219.024 31.5448 -219.024 -12207.4 284.098 16.4614 298.152 -13204 GPRESSURE: 2286200 611.233 -284.462 68.361 -246.851 331.125 161.134 13.3336 123.76 -1052.24 PRESSAVG: 2286200 773.304 -25.9044 135.332 -25.9044 393.546 154.741 113.352 170.245 -1156.41 GPRESSAVG: 2286200 763.716 -24.2562 139.452 -20.2302 405.296 141.897 115.588 171.614 -1160.8 ENERGY: 2286200 6330.7931 12171.1835 4976.1963 242.6147 -113520.3084 1207.4843 1.1332 0.0000 34997.8018 -53593.1015 306.6290 -88590.9033 -53410.1979 307.0779 -12427.5340 -36.6262 454364.3785 3.4805 2.7368 SMD 2286300 -25.1993 -1.25585 -16.8393 0 0 -44.8599 PRESSURE: 2286300 -11782 -99.4192 56.2816 -99.4192 -11867.7 135.357 49.9237 144.609 -13509.2 GPRESSURE: 2286300 575.354 -21.7329 14.3063 -92.4445 271.541 -30.2236 -183.807 144.547 -1082.7 PRESSAVG: 2286300 832.935 -53.3473 43.2463 -53.3473 356.131 195.282 40.907 198.059 -1117.69 GPRESSAVG: 2286300 830.243 -63.7905 43.5665 -60.7612 348.83 200.816 31.2474 195.032 -1114.44 ENERGY: 2286300 6295.0838 12289.6195 5019.2506 245.9929 -113580.6168 1261.3832 0.5076 0.0000 34890.1172 -53578.6620 305.6855 -88468.7791 -53396.9323 307.6803 -12386.2827 -78.6015 454414.7684 23.7933 21.5450 SMD 2286400 -25.2386 -1.49448 -16.9969 0 0 -33.9842 PRESSURE: 2286400 -11296.9 160.848 106.187 160.848 -12232.6 239.839 97.3376 251.29 -14300 GPRESSURE: 2286400 507.237 122.988 21.6629 241.808 -151.088 306.2 74.6946 184.063 -1953.78 PRESSAVG: 2286400 823.366 -3.14173 21.6297 -3.14173 450.153 155.942 14.4534 169.71 -1194.72 GPRESSAVG: 2286400 828.787 6.97973 22.1374 -0.32966 449.755 160.441 14.6895 170.946 -1197.28 ENERGY: 2286400 6319.7079 12018.6081 5022.0011 239.0982 -113259.7651 962.3399 0.5063 0.0000 35161.0875 -53536.4160 308.0596 -88697.5036 -53348.5488 306.8408 -12609.8387 -532.5433 456502.8167 26.2674 27.0885 SMD 2286500 -25.1881 -1.98625 -16.7348 0 0 -52.2623 PRESSURE: 2286500 -11376.1 -177.341 172.255 -177.341 -11063.5 292.76 171.517 299.167 -13353.6 GPRESSURE: 2286500 592.771 -50.8683 49.9683 -357.509 901.608 134.82 109.116 82.2163 -1086.34 PRESSAVG: 2286500 743.694 31.5336 -44.5074 31.5336 430.816 81.114 -48.9516 88.1775 -1215.12 GPRESSAVG: 2286500 744.611 37.2136 -43.5874 28.7383 428.684 82.6498 -42.9677 87.9173 -1211.14 ENERGY: 2286500 6480.3414 12246.0373 5032.2105 241.9155 -113579.7618 1255.8073 0.8573 0.0000 34889.6911 -53432.9016 305.6818 -88322.5926 -53253.3931 307.5564 -11931.0704 136.0123 454899.8430 -13.5366 -12.6158 SMD 2286600 -25.5732 -2.21447 -16.8483 0 0 -44.4423 PRESSURE: 2286600 -11329.1 -248.316 -75.1454 -248.316 -11391.8 300.752 -66.4215 307.031 -13774.4 GPRESSURE: 2286600 948.677 -340.589 -71.2296 -299.118 856.341 148.666 -146.451 296.981 -1381.54 PRESSAVG: 2286600 862.977 -40.1621 -71.5575 -40.1621 485.451 224.666 -70.8182 232.825 -1328.72 GPRESSAVG: 2286600 867.026 -47.0087 -65.6153 -43.8595 488.339 221.259 -67.9461 238.238 -1328.1 ENERGY: 2286600 6448.1244 12232.3581 4977.5858 232.9415 -113678.1333 1347.9268 0.7583 0.0000 35062.0022 -53376.4362 307.1915 -88438.4384 -53194.6619 307.9241 -12165.0874 141.1592 454919.7887 6.5699 9.0899 SMD 2286700 -25.7334 -2.24383 -17.2542 0 0 -16.3141 PRESSURE: 2286700 -11299.7 -181.23 -75.2365 -181.23 -11768.9 396.865 -62.7166 406.034 -14166.2 GPRESSURE: 2286700 751.128 -214.958 154.357 -149.122 302.848 231.773 6.89426 205.641 -1847.34 PRESSAVG: 2286700 724.224 26.1538 33.5275 26.1538 512.588 96.3951 48.9933 102.813 -1261.73 GPRESSAVG: 2286700 725.799 25.533 35.4222 30.5312 513.764 99.6342 51.1409 90.2102 -1266.94 ENERGY: 2286700 6344.5582 12293.9173 5042.0788 240.9238 -113264.9649 1149.4894 0.7402 0.0000 34876.8922 -53316.3651 305.5696 -88193.2573 -53130.4035 308.2388 -12411.6334 -264.4547 455650.7411 -8.3071 -9.1261 SMD 2286800 -25.0591 -3.01598 -17.2389 0 0 -17.4445 PRESSURE: 2286800 -11333.9 53.8776 -145.605 53.8776 -11588.3 293.541 -125.72 306.518 -13622.4 GPRESSURE: 2286800 978.938 -169.747 154.044 46.4981 427.182 150.802 37.2023 -19.5951 -1201.68 PRESSAVG: 2286800 933.901 -11.0508 -3.67754 -11.0508 403.223 174.992 10.2922 185.297 -1337.53 GPRESSAVG: 2286800 932.205 -19.5892 -4.64927 -18.3747 405.539 175.353 6.78535 189.979 -1335.79 ENERGY: 2286800 6355.1833 12294.2280 5063.5760 225.9800 -113492.6331 1054.3361 1.1669 0.0000 35225.9545 -53272.2082 308.6279 -88498.1628 -53088.1206 307.9573 -12181.5461 68.1453 455283.4110 -0.1357 0.6524 SMD 2286900 -24.9578 -2.73012 -17.3323 0 0 -11.0229 PRESSURE: 2286900 -11738.8 -222.978 213.661 -222.978 -11716.1 70.843 227.319 83.9462 -13126.9 GPRESSURE: 2286900 865.222 -133.519 402.867 -97.6255 485.072 62.6443 312.368 138.134 -875.199 PRESSAVG: 2286900 800.034 -40.6727 -25.8855 -40.6727 514.942 27.0601 -6.57737 39.3774 -1283.45 GPRESSAVG: 2286900 802.639 -29.5339 -35.163 -29.9193 511.076 22.6535 -7.65149 40.066 -1281.7 ENERGY: 2286900 6247.9613 12385.7855 5018.9090 249.5095 -113606.2548 1333.7349 1.0666 0.0000 35032.5095 -53336.7786 306.9331 -88369.2881 -53148.0437 308.8827 -12193.9416 158.3650 454862.9222 10.5096 10.6712 SMD 2287000 -25.0801 -2.66377 -16.9256 0 0 -39.3533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2287000 -11109.1 -181.913 -3.19007 -181.913 -11311.9 -247.39 4.73908 -230.571 -13202 GPRESSURE: 2287000 1096.68 92.789 99.4338 -85.7282 1115.18 -288.16 9.80294 -91.5825 -868.301 PRESSAVG: 2287000 734.254 47.0333 -1.1524 47.0333 471.947 -3.57306 8.3882 11.193 -1182.52 GPRESSAVG: 2287000 740.481 46.1825 -6.08154 44.7832 471.024 -12.4974 4.13965 10.1757 -1190.93 TIMING: 2287000 CPU: 53208.5, 0.0231594/step Wall: 53208.5, 0.0231594/step, 23.8864 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2287000 6253.5535 12269.7054 4978.8991 255.7113 -113240.0907 1095.7814 1.2554 0.0000 35133.0912 -53252.0934 307.8143 -88385.1846 -53066.1650 308.2393 -11874.3131 447.8532 456189.1267 7.8927 6.8567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2287000 WRITING COORDINATES TO DCD FILE AT STEP 2287000 WRITING COORDINATES TO RESTART FILE AT STEP 2287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2287000 FINISHED WRITING RESTART VELOCITIES SMD 2287100 -25.4201 -2.61491 -16.9739 0 0 -36.0676 PRESSURE: 2287100 -12191.3 -268.011 102.662 -268.011 -12492.4 -325.428 108.859 -307.811 -13709 GPRESSURE: 2287100 312.685 -94.0011 63.4526 -240.785 -25.7863 -210.048 186.129 -356.187 -1477.07 PRESSAVG: 2287100 766.783 -47.5516 -41.8947 -47.5516 507.871 25.5159 -39.418 41.3873 -1315.63 GPRESSAVG: 2287100 753.617 -47.9693 -40.5209 -53.71 510.861 31.8213 -32.7821 47.4673 -1308.41 ENERGY: 2287100 6398.3486 12162.5659 4965.7414 257.5492 -113274.5582 1064.3614 1.5598 0.0000 35201.3115 -53223.1203 308.4120 -88424.4318 -53037.5912 308.4524 -12797.5632 -396.7245 455992.1408 -13.6571 -14.6449 SMD 2287200 -25.7697 -2.76383 -16.8222 0 0 -46.6747 PRESSURE: 2287200 -11826 -173.924 -97.1781 -173.924 -12026.9 -240.173 -93.7549 -221.2 -12956.9 GPRESSURE: 2287200 655.749 32.2539 -150.566 -31.955 377.307 -139.016 -245.389 -13.7895 -993.562 PRESSAVG: 2287200 679.469 -131.559 -29.7874 -131.559 374.511 95.5173 -24.6591 112.811 -1050.7 GPRESSAVG: 2287200 683.39 -141.311 -23.2034 -126.507 373.318 97.3962 -32.2213 104.594 -1054.21 ENERGY: 2287200 6413.3983 12196.8939 5011.0437 268.5290 -113458.2450 1348.1290 1.7070 0.0000 35081.8488 -53136.6953 307.3653 -88218.5441 -52956.2385 308.4331 -12269.9419 13.1648 455180.2754 1.0932 0.8331 SMD 2287300 -25.9504 -3.10791 -16.6081 0 0 -61.619 PRESSURE: 2287300 -11511.4 -234.403 278.814 -234.403 -11633.9 283.278 283.88 287.333 -13447.6 GPRESSURE: 2287300 904.299 -112.373 -62.1721 -122.781 814.931 275.69 48.0474 429.678 -1106.32 PRESSAVG: 2287300 772.518 -118.132 14.3266 -118.132 429.815 46.0362 18.6677 58.1775 -1180.05 GPRESSAVG: 2287300 771.596 -103.848 6.19013 -121.139 430.126 52.1767 19.5342 62.3231 -1182.63 ENERGY: 2287300 6319.8168 12307.3538 5017.7684 261.8587 -113300.8093 1207.6043 1.2832 0.0000 35163.8855 -53021.2385 308.0841 -88185.1240 -52833.7977 308.3622 -12197.6320 204.3043 455509.1157 7.4290 6.3651 SMD 2287400 -25.661 -3.10158 -16.6659 0 0 -57.6774 PRESSURE: 2287400 -11916.1 -456.187 199.868 -456.187 -12135.8 350.719 196.9 368.876 -13821.9 GPRESSURE: 2287400 158.722 -363.359 22.0382 -219.755 52.0816 199.696 141.256 180.223 -1471.5 PRESSAVG: 2287400 655.34 -160.608 54.328 -160.608 429.101 75.0832 57.2995 86.4004 -1109.8 GPRESSAVG: 2287400 652.901 -169.265 63.4864 -140.813 422.92 68.2895 64.479 87.1199 -1102.4 ENERGY: 2287400 6409.8350 12225.4571 4926.3860 238.9130 -113402.5567 1210.1635 1.6706 0.0000 35299.0247 -53091.1068 309.2681 -88390.1315 -52912.2005 308.7702 -12624.5869 -420.2311 456175.0068 -8.4522 -8.8595 SMD 2287500 -25.7163 -2.97701 -16.8147 0 0 -47.4055 PRESSURE: 2287500 -11187.4 -397.446 333.331 -397.446 -11583.9 491.514 320.984 506.074 -12870.8 GPRESSURE: 2287500 691.736 -382.435 -5.81543 -181.38 295.776 307.847 198.95 230.506 -1038.77 PRESSAVG: 2287500 764.331 -108.058 -14.53 -108.058 453.555 60.9369 -20.3811 73.0083 -1092.7 GPRESSAVG: 2287500 765.197 -92.2028 -19.9393 -125.729 443.937 59.181 -21.0923 76.6249 -1094.51 ENERGY: 2287500 6404.2939 12353.1065 5030.2135 242.8332 -113522.0849 1244.9978 1.8188 0.0000 35129.2609 -53115.5603 307.7807 -88244.8212 -52933.6551 309.1232 -11880.7007 -17.0874 455973.7995 41.7274 38.2089 SMD 2287600 -25.5783 -2.79402 -17.0771 0 0 -29.2404 PRESSURE: 2287600 -10735 54.4545 -434.828 54.4545 -11355.9 275.423 -442.489 293.125 -12549.9 GPRESSURE: 2287600 1211.54 239.013 -218.328 208.697 686.966 151.59 -217.335 151.83 -557.364 PRESSAVG: 2287600 674.187 -90.5741 45.9666 -90.5741 284.122 27.311 34.0042 44.5688 -1116.91 GPRESSAVG: 2287600 675.086 -105.432 55.1605 -95.1738 304.987 43.8319 32.4886 40.2662 -1119.76 ENERGY: 2287600 6357.4409 12324.0844 5038.2453 272.9653 -113630.5153 1322.7512 2.6287 0.0000 35170.2312 -53142.1683 308.1397 -88312.3995 -52950.7283 309.3294 -11546.9357 447.0477 455179.9122 -52.8684 -46.5638 SMD 2287700 -25.1319 -2.71632 -17.1498 0 0 -24.2605 PRESSURE: 2287700 -11219.2 -341.093 -200.467 -341.093 -12533.8 -252.233 -209.717 -237.769 -13334.3 GPRESSURE: 2287700 626.124 -254.911 -31.9706 -234.877 -158.448 -1.08316 -60.6898 -306.059 -1189.73 PRESSAVG: 2287700 677.853 -58.4957 -87.1886 -58.4957 327.899 99.1232 -93.8178 116.53 -1077.56 GPRESSAVG: 2287700 681.301 -55.525 -90.7334 -52.4078 333.822 96.9071 -88.9881 115.043 -1077.31 ENERGY: 2287700 6414.8678 12244.7781 5044.6257 250.4549 -113281.7896 984.7757 1.7464 0.0000 35220.3492 -53120.1919 308.5788 -88340.5411 -52934.4268 309.2509 -12362.4597 -240.6862 455021.3982 -23.9377 -20.7294 SMD 2287800 -24.7309 -2.57465 -17.0172 0 0 -33.5472 PRESSURE: 2287800 -11495 -349.327 -264.349 -349.327 -12282.2 147.906 -278.716 166.405 -13469.6 GPRESSURE: 2287800 447.294 -141.49 -384.959 -181.51 173.821 138.512 -143.636 369.023 -1010.44 PRESSAVG: 2287800 820.16 -196.227 44.7347 -196.227 276.956 127.093 33.185 144.137 -941.957 GPRESSAVG: 2287800 815.543 -184.911 29.7296 -192.147 266.787 116.375 38.4243 148.072 -931.454 ENERGY: 2287800 6430.3991 12322.0058 4978.5503 257.3401 -113428.6307 1095.3949 2.0543 0.0000 35254.5977 -53088.2887 308.8789 -88342.8864 -52905.1324 309.0573 -12415.6125 -129.7743 454933.0705 51.7199 50.2919 SMD 2287900 -24.4483 -2.6045 -17.1558 0 0 -23.9872 PRESSURE: 2287900 -11179.3 -275.42 -167.433 -275.42 -12068.7 27.7349 -180.798 43.8122 -13090 GPRESSURE: 2287900 1012.66 -200.101 -83.1873 -175.933 586.619 177.162 -350.812 69.053 -736.076 PRESSAVG: 2287900 823.97 -138.698 -24.947 -138.698 294.88 220.345 -37.9635 239.143 -1169.12 GPRESSAVG: 2287900 824.579 -140.674 -11.5764 -143.998 301.945 224.199 -59.192 246.021 -1173.52 ENERGY: 2287900 6475.3109 12287.0378 5025.8968 252.0599 -113496.2990 1290.9141 1.2733 0.0000 35055.7556 -53108.0506 307.1367 -88163.8063 -52926.6339 308.6852 -12112.6602 287.7338 453540.9461 -16.7557 -15.6644 SMD 2288000 -24.4024 -2.73999 -17.1564 0 0 -24.0123 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2288000 -11344.1 -161.163 -643.342 -161.163 -12110.4 -112.11 -649.575 -106.802 -13029 GPRESSURE: 2288000 915.587 44.4628 -364.596 -27.1419 287.538 115.695 -351.795 -116.222 -835.999 PRESSAVG: 2288000 736.414 -199.972 48.3235 -199.972 387.579 141.758 41.9528 151.213 -1171.25 GPRESSAVG: 2288000 740.231 -210.029 54.6135 -200.425 382.738 143.871 61.8288 133.103 -1173.97 TIMING: 2288000 CPU: 53231.7, 0.0231988/step Wall: 53231.7, 0.0231988/step, 23.9205 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2288000 6452.6468 12272.6724 4980.5365 232.9227 -113450.6660 1142.6139 1.2334 0.0000 35300.7473 -53067.2931 309.2832 -88368.0403 -52881.1000 308.6623 -12161.1958 122.3753 454009.7917 -15.7520 -17.0014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2288000 WRITING COORDINATES TO DCD FILE AT STEP 2288000 WRITING COORDINATES TO RESTART FILE AT STEP 2288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2288000 FINISHED WRITING RESTART VELOCITIES SMD 2288100 -23.9844 -2.8538 -16.9641 0 0 -37.4417 PRESSURE: 2288100 -11388.6 -279.756 30.2436 -279.756 -12428.6 457.857 36.3019 461.057 -13767.1 GPRESSURE: 2288100 761.966 -184.025 124.779 -113.998 57.2855 437.385 228.544 299.969 -1476.1 PRESSAVG: 2288100 766.982 -241.309 -20.131 -241.309 353.7 137.754 -22.5224 141.477 -1059.3 GPRESSAVG: 2288100 767.783 -245.966 -32.3144 -240.869 351.739 136.678 -16.1594 153.081 -1063.22 ENERGY: 2288100 6432.2549 12239.5263 5074.2538 248.1968 -113283.0602 1039.4818 1.3435 0.0000 35217.7086 -53030.2944 308.5557 -88248.0031 -52845.1344 309.8806 -12528.0863 -218.9498 453959.2178 20.4603 18.7679 SMD 2288200 -24.4071 -3.03968 -17.1876 0 0 -21.9819 PRESSURE: 2288200 -11313.3 -483.986 -180.477 -483.986 -11884.3 158.421 -166.428 156.238 -13623.6 GPRESSURE: 2288200 752.536 -253.084 -2.6747 -220.687 523.046 287.903 4.58967 229.257 -1122.66 PRESSAVG: 2288200 750.615 -260.731 134.589 -260.731 436.191 88.4251 144.385 87.8731 -1232.36 GPRESSAVG: 2288200 756.048 -256.656 136.987 -253.156 435.667 90.0621 136.732 88.2601 -1231.32 ENERGY: 2288200 6429.0836 12338.0139 5049.0031 248.7409 -113482.9411 1194.3645 1.4223 0.0000 35217.9097 -53004.4031 308.5574 -88222.3128 -52828.7847 309.7549 -12273.7023 50.9742 454398.6441 -15.1841 -13.2027 LDB: ============= START OF LOAD BALANCING ============== 53280.8 LDB: ============== END OF LOAD BALANCING =============== 53280.8 SMD 2288300 -24.8972 -3.19697 -16.7773 0 0 -50.5575 PRESSURE: 2288300 -11132.8 -268.653 -20.3612 -268.653 -12145.2 474.577 -10.4371 471.735 -13608.3 GPRESSURE: 2288300 909.484 -41.6453 -89.9163 -25.6253 217.849 470.162 -50.0889 366.345 -1303.73 PRESSAVG: 2288300 810.594 -216.661 89.6225 -216.661 612.184 179.874 102.749 180.828 -1348.39 GPRESSAVG: 2288300 797.567 -217.094 103.43 -215.104 606.84 173.681 94.2051 176.41 -1348.96 ENERGY: 2288300 6395.2432 12226.2682 5070.3210 242.2587 -113393.7499 1051.6991 0.7200 0.0000 35435.1376 -52972.1021 310.4606 -88407.2397 -52783.3024 309.9788 -12295.4194 -58.8001 454270.0909 24.7963 18.4817 LDB: ============= START OF LOAD BALANCING ============== 53283.1 LDB: TIME 53283.1 LOAD: AVG 1.54187 MAX 1.58059 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25751 LDB: TIME 53283.1 LOAD: AVG 1.54187 MAX 1.58059 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25751 LDB: ============== END OF LOAD BALANCING =============== 53283.1 SMD 2288400 -25.5339 -2.76554 -16.4776 0 0 -71.4526 PRESSURE: 2288400 -11545.8 -292.684 311.083 -292.684 -12149.6 77.8521 309.212 75.2133 -12949.7 GPRESSURE: 2288400 677.711 -227.553 -105.002 -179.442 480.945 228.035 13.2534 119.894 -834.08 PRESSAVG: 2288400 803.023 -144.467 141.58 -144.467 360.117 28.7846 140.875 28.0507 -1180.56 GPRESSAVG: 2288400 816.183 -150.264 122.495 -146.834 363.118 34.8382 144.049 25.0747 -1180.89 ENERGY: 2288400 6357.9447 12107.4306 5054.7640 242.6257 -113152.9036 1077.8782 0.3695 0.0000 35317.3476 -52994.5434 309.4286 -88311.8910 -52811.2099 309.7386 -12215.0210 108.1919 454566.6258 -5.8052 -0.5311 SMD 2288500 -25.8738 -2.4509 -16.6804 0 0 -57.4331 PRESSURE: 2288500 -10441.8 -65.6991 374.302 -65.6991 -11646.1 353.591 378.087 352.109 -13167.6 GPRESSURE: 2288500 1420.4 12.6113 196.112 103.667 813.465 203.2 109.884 208.362 -775.556 PRESSAVG: 2288500 663.105 -92.7076 197.314 -92.7076 420.221 23.2778 191.799 20.795 -1099.29 GPRESSAVG: 2288500 661 -77.8041 212.675 -93.119 426.974 14.9193 187.12 27.0095 -1091.25 ENERGY: 2288500 6362.1110 12226.3126 5023.0491 250.2701 -113406.0938 1309.8810 0.8043 0.0000 35254.7783 -52978.8875 308.8804 -88233.6658 -52794.3418 310.0070 -11751.8278 486.1019 454866.1646 -5.3201 -1.0918 SMD 2288600 -25.7866 -2.45612 -17.0567 0 0 -31.355 PRESSURE: 2288600 -11020.8 -166.125 496.726 -166.125 -11474.5 18.062 489.401 18.4464 -13697.4 GPRESSURE: 2288600 903.47 -225.161 200.753 -189.32 864.537 110.032 148.611 164.826 -1139.21 PRESSAVG: 2288600 771.709 -20.2268 123.461 -20.2268 477.341 64.7031 122.132 65.2217 -1272.76 GPRESSAVG: 2288600 765.187 -34.7403 118.724 -27.8003 471.643 79.4303 120.01 65.4201 -1272.58 ENERGY: 2288600 6458.7683 12120.1466 5057.3356 243.6045 -113190.8829 1019.5926 0.6101 0.0000 35251.2432 -53039.5820 308.8495 -88290.8252 -52851.9687 309.3982 -12064.2231 209.5999 455797.9586 -7.9042 -11.9180 SMD 2288700 -25.5524 -2.65385 -17.4004 0 0 -7.54449 PRESSURE: 2288700 -11309.6 -57.6114 422.326 -57.6114 -11882.9 -252.712 420.654 -245.617 -13693.4 GPRESSURE: 2288700 771.71 -12.2839 204.465 -115.731 504.601 -35.0676 374.67 135.972 -1212.38 PRESSAVG: 2288700 694.684 -137.282 134.87 -137.282 440.196 -23.3255 130.204 -20.1145 -1152.15 GPRESSAVG: 2288700 700.928 -124.397 131.835 -133.582 440.954 -38.25 131.699 -23.2118 -1164.95 ENERGY: 2288700 6491.5013 12124.6293 5046.1714 233.9125 -113495.0264 1355.4636 1.0747 0.0000 35246.9210 -52995.3525 308.8116 -88242.2735 -52810.8292 309.6621 -12295.3235 21.3101 455057.3507 -5.7573 -7.6880 SMD 2288800 -25.6937 -2.55174 -17.7504 0 -0 16.7005 PRESSURE: 2288800 -11458.7 -159.065 232.718 -159.065 -11685.8 -168.252 242.582 -162.363 -12658 GPRESSURE: 2288800 814.99 -242.663 274.371 -158.666 639.656 -137.72 133.008 70.0093 -433.314 PRESSAVG: 2288800 803.341 -24.3362 64.5456 -24.3362 404.122 39.1315 67.7369 43.9 -1195.39 GPRESSAVG: 2288800 802.034 -34.3905 59.4674 -17.8207 396.486 37.0753 69.8837 48.1294 -1190.5 ENERGY: 2288800 6493.4749 12140.6185 5034.8423 256.8205 -113581.7034 1351.3975 0.9104 0.0000 35257.4825 -53046.1568 308.9041 -88303.6392 -52866.2623 309.9794 -11934.1421 340.4441 454560.0792 4.0256 2.6731 SMD 2288900 -25.6138 -2.38381 -17.7634 0 -0 17.5348 PRESSURE: 2288900 -11634.6 -193.323 119.805 -193.323 -12662.6 -175.615 109.12 -161.947 -13342.4 GPRESSURE: 2288900 270.786 -113.057 233.117 -17.8764 -437.475 62.8487 157.756 -73.7722 -1321.49 PRESSAVG: 2288900 668.987 -87.923 197.967 -87.923 319.426 -1.82246 207.572 4.20167 -1091.09 GPRESSAVG: 2288900 663.153 -87.5593 199.896 -88.0793 328.461 9.33373 204.913 4.48885 -1098.2 ENERGY: 2288900 6414.4081 12212.1400 5045.9003 247.7618 -113200.9492 1149.1427 1.4469 0.0000 35058.1770 -53071.9724 307.1579 -88130.1494 -52890.6897 309.3833 -12546.5545 -496.0583 454501.2476 -34.2240 -35.5289 SMD 2289000 -24.9373 -2.70735 -17.5506 0 -0 2.6838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2289000 -11901.3 -644.398 286.794 -644.398 -11898.7 -89.7657 284.086 -82.9041 -13535.9 GPRESSURE: 2289000 501.907 -331.9 9.37352 -291.446 522.95 19.0471 111.196 -25.4704 -1504.82 PRESSAVG: 2289000 660.412 -105.157 99.7709 -105.157 506.56 50.866 94.9288 61.4472 -1153.32 GPRESSAVG: 2289000 665.442 -103.115 103.063 -110.47 499.129 39.2697 97.9456 61.4608 -1145.84 TIMING: 2289000 CPU: 53255, 0.0232596/step Wall: 53255, 0.0232596/step, 23.9767 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2289000 6403.7574 12201.0430 5040.3801 250.9958 -113202.0656 1138.7135 0.7738 0.0000 35219.1097 -52947.2922 308.5679 -88166.4019 -52766.9879 310.3784 -12445.3064 -159.9860 454558.1348 4.5512 6.2443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2289000 WRITING COORDINATES TO DCD FILE AT STEP 2289000 WRITING COORDINATES TO RESTART FILE AT STEP 2289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2289000 FINISHED WRITING RESTART VELOCITIES SMD 2289100 -24.37 -2.42038 -17.5483 0 -0 2.4544 PRESSURE: 2289100 -11300.1 -416.017 357.607 -416.017 -11542.6 -448.668 350.79 -444.783 -12357.6 GPRESSURE: 2289100 918.119 -155.48 83.4297 -243.666 660.796 -411.504 -78.0075 -346.02 -659.067 PRESSAVG: 2289100 705.869 -19.1883 -40.5985 -19.1883 291.95 -82.9595 -47.6031 -76.6171 -1022.37 GPRESSAVG: 2289100 701.269 -17.8604 -42.3059 -20.224 296.157 -72.7566 -49.7394 -80.3571 -1025.68 ENERGY: 2289100 6340.8520 12264.8861 4942.4951 278.1177 -113358.4192 1217.0822 1.2486 0.0000 35342.2856 -52971.4519 309.6471 -88313.7375 -52783.4984 309.8093 -11733.4257 306.6160 454256.1622 -8.1837 -9.4177 SMD 2289200 -23.7858 -2.47018 -17.3858 0 0 -8.90953 PRESSURE: 2289200 -12032.3 126.565 373.04 126.565 -11847.5 -75.4911 366.948 -65.6529 -13351.6 GPRESSURE: 2289200 276.2 192.146 150.723 14.2369 148.785 39.6384 271.164 16.2062 -1444.66 PRESSAVG: 2289200 564.839 -102.826 73.2575 -102.826 381.663 -113.991 65.1421 -105.347 -1052.32 GPRESSAVG: 2289200 565.229 -108.218 78.6091 -103.343 381.907 -122.573 61.0398 -91.1981 -1052.77 ENERGY: 2289200 6340.6570 12223.7535 4982.8253 234.1733 -112977.6542 1058.2696 2.3989 0.0000 35147.2621 -52988.3145 307.9385 -88135.5766 -52799.5046 309.6686 -12410.4667 -339.8930 455693.4115 -35.2737 -35.2129 SMD 2289300 -24.1636 -2.29975 -18.01 0 -0 34.3918 PRESSURE: 2289300 -11568.2 -444.527 277.597 -444.527 -11282.3 -267.412 266.606 -264.703 -13103.5 GPRESSURE: 2289300 959.787 -185.346 203.608 -256.952 927.478 52.1976 120.053 -348.709 -857.151 PRESSAVG: 2289300 569.98 -54.0525 170.48 -54.0525 424.654 -127.042 161.334 -121.675 -1033.95 GPRESSAVG: 2289300 578.084 -52.0983 160.991 -54.542 435.411 -116.085 168.397 -128.644 -1030.64 ENERGY: 2289300 6418.7343 12138.4125 5006.9533 250.2323 -113469.2963 1376.2925 1.5785 0.0000 35342.3737 -52934.7191 309.6479 -88277.0928 -52746.5403 308.8721 -11984.6688 343.3712 454784.3684 -13.1047 -5.7135 SMD 2289400 -24.1226 -2.38761 -18.1736 0 -0 45.6922 PRESSURE: 2289400 -11503 -165.414 288.234 -165.414 -11643.7 -97.8044 259.481 -101.314 -13444.4 GPRESSURE: 2289400 844.359 -59.9059 35.911 -23.2531 421.571 32.1071 121.748 -2.97449 -1204.1 PRESSAVG: 2289400 592.693 -132.203 41.4417 -132.203 544.669 -64.8206 21.2023 -65.3462 -1043.98 GPRESSAVG: 2289400 586.167 -133.176 42.6006 -133.934 531.487 -65.782 26.3943 -61.0534 -1039.26 ENERGY: 2289400 6468.5173 12212.0103 5009.9537 250.8565 -113170.4510 1083.9615 2.7705 0.0000 35128.6203 -53013.7609 307.7751 -88142.3812 -52834.6589 308.8696 -12197.0365 20.6111 455047.6237 31.1285 26.1301 SMD 2289500 -24.541 -2.604 -17.8161 0 -0 20.7801 PRESSURE: 2289500 -11248.4 -233.683 -31.7997 -233.683 -11859.8 -213.886 -58.924 -222.401 -13949.5 GPRESSURE: 2289500 733.997 -245.144 -68.0145 -166.745 442.678 25.8783 141.174 1.86648 -1575.5 PRESSAVG: 2289500 610.044 -136.45 128.148 -136.45 442.347 -76.0758 98.8839 -84.0326 -1026.3 GPRESSAVG: 2289500 602.598 -135.497 144.808 -142.39 443.561 -83.7734 87.7264 -91.7593 -1031.89 ENERGY: 2289500 6411.9617 12241.5748 4978.1284 250.1519 -113085.9975 1013.7576 2.7945 0.0000 35125.3016 -53062.3269 307.7460 -88187.6285 -52870.2532 308.7477 -12352.5551 -132.9423 455388.2135 8.6987 4.7564 SMD 2289600 -24.7654 -2.48028 -17.3454 0 0 -11.9918 PRESSURE: 2289600 -11274.4 -376.357 98.6387 -376.357 -11614.3 -300.46 89.5097 -302.665 -13267.3 GPRESSURE: 2289600 911.055 -393.84 148.256 -303.11 717.705 -107.714 41.1045 -305.584 -931.772 PRESSAVG: 2289600 598.658 -249.847 210.804 -249.847 513.273 -8.80418 191.021 -12.8712 -1097.08 GPRESSAVG: 2289600 602.223 -264.182 204.909 -249.782 516.263 -0.0440175 197.932 -5.78127 -1095.93 ENERGY: 2289600 6414.7295 12250.2541 4988.7637 229.5210 -113370.0625 1181.9494 1.4885 0.0000 35196.3566 -53106.9996 308.3686 -88303.3562 -52919.4476 309.1786 -12052.0043 232.3295 455455.4339 4.9490 7.5184 SMD 2289700 -24.7589 -2.40235 -17.457 0 0 -4.3064 PRESSURE: 2289700 -11815 -179.153 271.794 -179.153 -12185.3 -25.3251 260.511 -24.2781 -13627 GPRESSURE: 2289700 596.93 -88.567 193.909 -194.684 88.9572 -46.1477 240.855 11.9003 -1418.3 PRESSAVG: 2289700 652.063 -197.287 111.48 -197.287 447.997 29.8367 100.552 33.1649 -1059.54 GPRESSAVG: 2289700 653.513 -182.676 112.546 -192.988 449.982 18.3809 91.3232 22.3488 -1065.23 ENERGY: 2289700 6429.0874 12027.3480 4999.8062 247.3080 -113056.2442 1057.4355 0.7741 0.0000 35151.0539 -53143.4311 307.9717 -88294.4850 -52953.3356 309.3027 -12542.4017 -244.1367 456162.1694 13.5064 12.7556 SMD 2289800 -24.5791 -2.36912 -17.466 0 0 -3.74971 PRESSURE: 2289800 -11630.2 -425.852 -56.6858 -425.852 -11732.5 58.0229 -69.0008 51.7759 -13227.6 GPRESSURE: 2289800 819.475 -321.301 -194.291 -429.925 200.084 -119.245 -313.433 9.58204 -1168.63 PRESSAVG: 2289800 672.187 -71.4848 26.8232 -71.4848 456.638 -11.1605 12.2444 -12.8498 -1049.72 GPRESSAVG: 2289800 670.428 -66.3177 29.3978 -69.707 451.038 -13.1848 13.2274 -15.7681 -1052.29 ENERGY: 2289800 6392.7525 12181.7723 4999.7017 232.8161 -113229.8729 1198.7593 1.8036 0.0000 35139.1452 -53083.1223 307.8673 -88222.2675 -52899.5794 308.4122 -12196.8040 -49.6894 455694.5642 26.3668 23.0589 SMD 2289900 -24.8584 -2.40928 -17.9423 0 -0 29.2699 PRESSURE: 2289900 -11807.8 4.24132 -158.005 4.24132 -12113.1 293.678 -160.582 288.54 -13246.1 GPRESSURE: 2289900 368.427 -99.9165 -278.086 7.33667 282.644 305.659 -149.993 198.681 -1362.07 PRESSAVG: 2289900 528.834 -16.6797 -53.5743 -16.6797 506.269 139.458 -61.706 136 -1089.2 GPRESSAVG: 2289900 530.531 -29.6411 -69.123 -10.6196 516.32 141.831 -50.9535 142.149 -1088.25 ENERGY: 2289900 6366.9771 12031.7816 5069.3215 246.4927 -113349.5896 1082.5071 1.7673 0.0000 35507.4985 -53043.2438 311.0946 -88550.7423 -52854.9612 308.9866 -12389.0081 -236.9986 456191.9805 -18.0324 -13.7993 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2290000 -24.7943 -2.40389 -18.3946 0 -0 60.6255 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2290000 -11565.1 -95.9864 -49.8891 -95.9864 -11646.3 196.309 -52.2567 188.788 -13131.5 GPRESSURE: 2290000 308.81 -210.601 -147.084 -117.245 403.094 148.213 79.6027 216.589 -1317.72 PRESSAVG: 2290000 521.539 -37.8951 -41.0784 -37.8951 531.71 36.321 -43.7339 28.9593 -1041.14 GPRESSAVG: 2290000 527.338 -27.6305 -31.5321 -47.9644 516.841 46.6996 -44.5033 33.0424 -1042.42 TIMING: 2290000 CPU: 53278.2, 0.0231985/step Wall: 53278.2, 0.0231985/step, 23.9073 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290000 6424.3680 12231.9646 4984.2042 253.8969 -113352.7376 1311.9192 1.5028 0.0000 35157.6255 -52987.2565 308.0292 -88144.8820 -52803.1402 309.2611 -12114.3060 -201.9403 456418.0046 4.0349 0.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2290000 WRITING COORDINATES TO DCD FILE AT STEP 2290000 WRITING COORDINATES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART VELOCITIES SMD 2290100 -25.2556 -2.51436 -18.36 0 -0 58.1553 PRESSURE: 2290100 -11495 266.996 98.0877 266.996 -11471.1 165.549 78.2293 149.249 -12387.4 GPRESSURE: 2290100 706.311 209.235 -14.2164 13.7975 849.332 154.77 -96.8675 211.242 -304.061 PRESSAVG: 2290100 579.201 15.3624 79.0066 15.3624 393.591 58.7378 72.975 48.1226 -1035.34 GPRESSAVG: 2290100 583.939 -2.40012 71.5229 14.7226 395.886 49.2555 60.3726 47.125 -1031.07 ENERGY: 2290100 6427.6495 12235.5350 4997.2580 250.8390 -113530.1845 1330.2237 2.2187 0.0000 35275.5839 -53010.8767 309.0627 -88286.4606 -52831.9075 309.1037 -11784.5146 417.1937 455627.9350 -20.8493 -17.0820 SMD 2290200 -25.4596 -1.79871 -18.6033 0 -0 74.9855 PRESSURE: 2290200 -11557.3 98.6516 10.552 98.6516 -11564.9 35.2652 -6.80526 26.7185 -12598.5 GPRESSURE: 2290200 690.616 29.7426 -101.774 246.204 470.988 9.53691 0.118983 -21.3614 -659.083 PRESSAVG: 2290200 547.451 -11.0561 -22.4003 -11.0561 455.686 68.0068 -40.2492 57.1114 -996.299 GPRESSAVG: 2290200 545.666 1.29639 -20.768 -4.42113 457.623 70.8516 -31.2918 61.0254 -989.258 ENERGY: 2290200 6331.5157 12282.6079 5010.7792 247.2093 -113093.9349 974.0563 1.8194 0.0000 35219.9067 -53026.0403 308.5749 -88245.9471 -52838.6463 308.5442 -11906.8773 167.5070 456000.0466 2.2793 4.6771 SMD 2290300 -25.3073 -1.51375 -18.5723 0 -0 72.7632 PRESSURE: 2290300 -11521.8 -226.109 28.0692 -226.109 -11744.4 209.211 15.6564 198.118 -13466.5 GPRESSURE: 2290300 641.785 -43.5184 -20.8791 -110.012 167.462 261.988 -28.8738 125.355 -1610.51 PRESSAVG: 2290300 590.852 -19.6244 -86.6271 -19.6244 325.559 108.768 -98.6455 99.5292 -922.869 GPRESSAVG: 2290300 591.832 -18.3192 -92.141 -30.9093 328.692 111.25 -95.7116 93.694 -931.453 ENERGY: 2290300 6479.0524 12083.5500 5057.4776 256.1143 -113145.8703 1094.2294 2.3009 0.0000 35111.8802 -53061.2654 307.6285 -88173.1456 -52880.8561 308.5161 -12244.2470 -267.0879 456881.2234 -2.1527 -3.6432 SMD 2290400 -25.1803 -1.45717 -18.7333 0 -0 83.8808 PRESSURE: 2290400 -11655 -60.8513 -37.2829 -60.8513 -11812.9 139.76 -47.079 131.187 -13173 GPRESSURE: 2290400 769.695 101.738 -24.8989 10.3624 412.259 72.1149 -53.9263 158.631 -1000.36 PRESSAVG: 2290400 538.704 -105.313 -34.9478 -105.313 417.794 128.159 -41.065 114.198 -904.409 GPRESSAVG: 2290400 529.905 -100.901 -27.9681 -104.96 421.677 131.149 -41.8143 109.502 -894.354 ENERGY: 2290400 6330.1155 12208.6844 5025.2421 249.8500 -113324.7044 1275.7398 1.9716 0.0000 35203.6312 -53029.4698 308.4323 -88233.1009 -52849.3323 308.3232 -12213.6474 60.5331 456714.7714 17.3630 19.0759 SMD 2290500 -25.1181 -1.28711 -18.814 0 -0 89.418 PRESSURE: 2290500 -12275.7 -180.299 58.6427 -180.299 -12365.1 131.983 55.1609 118.83 -13525.7 GPRESSURE: 2290500 2.03424 -54.5535 -60.6649 -40.3553 -37.4305 40.2717 -55.1911 202.383 -1577.38 PRESSAVG: 2290500 637.831 -111.52 -9.91709 -111.52 450.318 131.398 -16.5621 121.736 -1096.03 GPRESSAVG: 2290500 644.141 -109.219 -2.55325 -98.9539 444.268 124.608 -21.1001 121.943 -1096.32 ENERGY: 2290500 6435.8261 12290.6767 5022.1349 252.0767 -113176.7244 992.0294 3.2526 0.0000 35061.2543 -53119.4738 307.1849 -88180.7281 -52934.7950 309.2560 -12722.1379 -537.5937 457265.1903 -2.6284 -2.6367 SMD 2290600 -25.3805 -1.60197 -19.0328 0 -0 104.554 PRESSURE: 2290600 -11475.3 -10.8295 146.268 -10.8295 -11648.6 -12.5025 142.448 -27.2997 -12980.3 GPRESSURE: 2290600 866.739 -98.3382 145.068 -86.2339 832.39 117.93 -2.17751 304.17 -951.125 PRESSAVG: 2290600 590.603 59.8678 17.376 59.8678 476.332 38.5502 15.6331 21.5775 -1038.64 GPRESSAVG: 2290600 586.894 49.4283 10.931 41.6335 474.283 43.6009 17.491 34.0283 -1039.57 ENERGY: 2290600 6369.6679 12212.7898 5044.7295 269.7027 -113403.0613 1215.1921 3.1002 0.0000 35137.3289 -53150.5500 307.8514 -88287.8790 -52972.5319 308.0374 -12034.7037 249.3345 455671.3129 9.4326 7.2024 SMD 2290700 -25.2103 -1.65551 -19.278 0 -0 121.52 PRESSURE: 2290700 -11499.1 73.9423 121.044 73.9423 -12021.3 -7.25277 104.276 -15.6774 -12952 GPRESSURE: 2290700 928.542 -36.58 145.87 -86.6105 658.599 73.5384 62.9546 130.859 -670.655 PRESSAVG: 2290700 585.764 11.7624 -49.081 11.7624 396.912 125.151 -63.3965 117.009 -1003.97 GPRESSAVG: 2290700 588.617 15.5051 -45.4441 27.7836 396.37 127.594 -59.4058 112.025 -1011.28 ENERGY: 2290700 6369.2280 12220.5025 5015.2951 233.4603 -113697.6105 1401.8933 2.9282 0.0000 35304.0846 -53150.2185 309.3124 -88454.3031 -52962.4949 308.3923 -12157.4830 305.4951 454288.6282 -7.0983 -8.7656 SMD 2290800 -25.0882 -1.81814 -19.1866 0 -0 115.095 PRESSURE: 2290800 -12106.1 -27.4118 -54.1956 -27.4118 -11922.1 -0.252809 -69.9576 0.336564 -12995.1 GPRESSURE: 2290800 249.856 32.5179 75.6096 -9.87719 334.857 155.959 -80.1276 76.649 -1010.12 PRESSAVG: 2290800 599.253 9.16505 -43.1659 9.16505 484.677 120.746 -62.0112 118.101 -1014.21 GPRESSAVG: 2290800 596.432 11.9911 -45.9945 11.5725 485.159 125.965 -67.8933 115.193 -1016.39 ENERGY: 2290800 6389.5024 12184.7886 5051.8513 256.3906 -113258.8549 1091.2977 2.4983 0.0000 35161.3749 -53121.1511 308.0621 -88282.5260 -52937.9694 309.1232 -12341.1077 -141.8018 456000.1554 23.2391 21.7348 SMD 2290900 -24.9136 -2.1201 -18.6632 0 -0 78.6671 PRESSURE: 2290900 -11849.7 171.288 -107.069 171.288 -11931.7 -28.8152 -114.277 -39.3676 -12945 GPRESSURE: 2290900 401.518 221.322 0.177785 61.5317 272.593 51.9031 59.8287 63.2579 -967.774 PRESSAVG: 2290900 520.945 4.64737 -28.4237 4.64737 453.595 -1.45447 -38.6104 -6.12138 -1005.7 GPRESSAVG: 2290900 521.097 1.13922 -32.2732 0.379535 456.257 -19.4632 -25.316 5.43337 -1001.24 ENERGY: 2290900 6400.6967 12196.6582 5021.1903 235.3806 -113578.2917 1286.6794 2.4002 0.0000 35413.1585 -53022.1277 310.2681 -88435.2862 -52830.2799 308.7060 -12242.1107 -97.8877 455541.5540 -10.3871 -7.9605 SMD 2291000 -25.1406 -1.91159 -17.9663 0 -0 30.1764 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2291000 -11654.2 -279.187 55.6115 -279.187 -11173 -126.409 45.4389 -139.708 -12748.4 GPRESSURE: 2291000 364.224 -154.181 14.1379 -314.989 780.704 -50.8661 -6.38042 -212.796 -930.858 PRESSAVG: 2291000 521.197 -50.4894 48.6217 -50.4894 530.95 9.1462 40.7788 -0.562858 -1005.38 GPRESSAVG: 2291000 526.253 -49.3871 53.865 -46.634 531.968 19.0638 35.6885 -12.7254 -1005.39 TIMING: 2291000 CPU: 53301.5, 0.0233012/step Wall: 53301.5, 0.0233012/step, 24.0067 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2291000 6373.9117 12329.9491 4996.0265 226.5291 -113422.6024 1120.2722 3.0764 0.0000 35360.1165 -53012.7209 309.8033 -88372.8374 -52829.5440 309.4823 -11858.5472 71.3569 455349.8250 15.5892 17.6107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2291000 WRITING COORDINATES TO DCD FILE AT STEP 2291000 WRITING COORDINATES TO RESTART FILE AT STEP 2291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2291000 FINISHED WRITING RESTART VELOCITIES SMD 2291100 -25.3466 -1.64815 -17.3429 0 0 -13.2085 PRESSURE: 2291100 -11618.5 -186.077 164.991 -186.077 -11513.7 -215.834 145.6 -230.675 -13219 GPRESSURE: 2291100 498.479 -78.1621 45.1957 -102.077 615.86 -24.7898 145.012 -45.9476 -1074.95 PRESSAVG: 2291100 528.652 -58.4518 -66.0902 -58.4518 434.358 53.9486 -82.2683 40.4789 -1036.63 GPRESSAVG: 2291100 529.338 -60.1832 -64.8701 -58.7669 436.2 41.5632 -94.6938 39.5046 -1039.99 ENERGY: 2291100 6413.5859 12233.3914 4939.7600 241.2110 -113305.2281 1368.2119 3.6051 0.0000 35168.4047 -52937.0580 308.1237 -88105.4627 -52752.8205 309.0785 -12117.0528 13.1285 455299.6012 -24.5387 -24.8182 SMD 2291200 -25.4516 -1.761 -16.7686 0 0 -53.1809 PRESSURE: 2291200 -11605.1 144.407 -279.18 144.407 -10916.9 21.7578 -297.788 10.1531 -12748.8 GPRESSURE: 2291200 509.476 93.1877 -73.4449 140.096 1182.85 126.453 -13.3671 99.9688 -662.792 PRESSAVG: 2291200 612.951 -65.4697 0.805422 -65.4697 500.339 35.1264 -15.2285 22.2029 -1050.71 GPRESSAVG: 2291200 611.911 -64.8385 9.76773 -68.3464 498.668 51.2422 -4.99202 18.8538 -1042.69 ENERGY: 2291200 6309.3338 12152.7181 5007.6454 231.4555 -113281.7338 1303.5793 3.2428 0.0000 35349.2921 -52924.4668 309.7085 -88273.7589 -52729.3691 309.5914 -11756.9235 343.1767 455235.7479 20.8585 22.6302 SMD 2291300 -25.0904 -1.7773 -16.8077 0 0 -50.5296 PRESSURE: 2291300 -11868.6 95.7589 251.386 95.7589 -12168.8 -58.6931 225.988 -67.4819 -13948.9 GPRESSURE: 2291300 233.846 -19.634 73.5973 29.8919 146.377 2.82627 143.436 -194.668 -1733.38 PRESSAVG: 2291300 575.323 12.1159 45.2806 12.1159 583.669 89.2339 24.393 83.2705 -1188.23 GPRESSAVG: 2291300 575.502 12.818 30.7012 12.5556 586.212 79.3777 25.7554 85.8187 -1195.87 ENERGY: 2291300 6293.7990 12379.8882 5058.1261 231.7640 -113162.1271 970.8153 2.5701 0.0000 35245.0049 -52980.1595 308.7948 -88225.1644 -52786.8500 309.1647 -12662.0699 -451.0523 456200.1388 -9.7465 -11.3837 SMD 2291400 -24.4437 -1.94071 -16.6882 0 0 -58.9067 PRESSURE: 2291400 -11888.9 43.9232 -193.142 43.9232 -12152.3 82.5885 -212.637 76.8035 -13619.3 GPRESSURE: 2291400 463.798 35.6345 -142.163 -65.4361 298.366 165.923 46.0264 233.394 -1433.73 PRESSAVG: 2291400 600.442 29.2713 68.0536 29.2713 496.394 15.0217 44.7948 9.53099 -1058.01 GPRESSAVG: 2291400 600.64 30.0662 65.5495 17.9513 489.623 18.2185 43.7502 19.2849 -1052.49 ENERGY: 2291400 6364.2860 12360.6242 5037.5731 236.6293 -113103.1770 848.6466 1.3736 0.0000 35316.7243 -52937.3199 309.4232 -88254.0442 -52753.4018 310.1271 -12553.5029 -223.8549 456507.4126 12.9436 12.5914 SMD 2291500 -24.7085 -1.68912 -16.7881 0 0 -52.0322 PRESSURE: 2291500 -11774.3 81.7742 57.0537 81.7742 -12036.1 -94.6373 53.7359 -93.1193 -13440.6 GPRESSURE: 2291500 392.701 -98.9888 -33.5728 99.3619 368.961 14.865 158.074 61.4573 -1347.81 PRESSAVG: 2291500 662.901 -18.5683 131.357 -18.5683 453.079 60.9959 117.791 58.4373 -1081.1 GPRESSAVG: 2291500 657.708 -28.4835 134.841 -15.8169 453.302 55.0847 107.185 53.9512 -1080.6 ENERGY: 2291500 6468.8089 12212.5376 5051.5861 251.4172 -113247.1026 1007.8383 1.0294 0.0000 35323.6449 -52930.2401 309.4838 -88253.8850 -52745.9629 310.4313 -12417.0078 -195.3837 455397.0335 11.6257 10.1368 SMD 2291600 -25.333 -1.60173 -17.0307 0 0 -35.2476 PRESSURE: 2291600 -11649.8 -106.774 -126.888 -106.774 -11610.4 -68.6354 -134.724 -67.6483 -13055.5 GPRESSURE: 2291600 506.044 -72.9967 -8.17942 56.6541 603.931 -129.614 46.0378 -122.287 -1044.66 PRESSAVG: 2291600 662.805 47.9194 1.21227 47.9194 437.204 78.4223 -3.82883 82.0315 -1079.04 GPRESSAVG: 2291600 652.977 65.6918 1.70876 44.2597 446.673 78.8296 25.5946 73.3987 -1082.23 ENERGY: 2291600 6397.3070 12197.9149 5079.7830 240.6612 -112966.9423 972.3773 1.7066 0.0000 35174.5067 -52902.6855 308.1772 -88077.1922 -52719.1482 309.5572 -12105.2306 21.7717 456477.6357 6.9892 5.8063 SMD 2291700 -25.2456 -1.61621 -17.2707 0 0 -18.6398 PRESSURE: 2291700 -11615 -39.5174 105.983 -39.5174 -12151.9 98.0045 84.4697 105.369 -13605.3 GPRESSURE: 2291700 360.613 108.162 92.5973 125.457 253.51 15.8853 115.149 140.77 -1490.3 PRESSAVG: 2291700 614.656 18.7989 15.671 18.7989 547.176 -13.1835 10.3666 -13.1595 -1146.18 GPRESSAVG: 2291700 630.788 0.3414 18.4447 30.2458 546.376 -6.62456 -12.5764 -1.56534 -1153.34 ENERGY: 2291700 6470.4363 12172.1487 5027.1972 236.6949 -113310.3310 1033.2054 1.7102 0.0000 35412.6194 -52956.3189 310.2633 -88368.9383 -52768.9040 309.3117 -12457.3929 -292.0595 457076.0502 5.2173 7.9426 SMD 2291800 -25.2396 -2.02697 -17.0595 0 0 -33.3847 PRESSURE: 2291800 -11777.3 104.882 -316.59 104.882 -11427 87.7832 -339.447 95.1697 -13057.7 GPRESSURE: 2291800 504.842 160.818 -256.165 170.989 751.695 152.563 24.4773 265.039 -865.413 PRESSAVG: 2291800 609.804 112.496 -13.0439 112.496 461.499 80.9804 -34.7225 89.8463 -1157.54 GPRESSAVG: 2291800 600.388 127.433 -15.761 114.849 462.254 77.688 -30.2216 88.1978 -1149.02 ENERGY: 2291800 6391.3214 12328.0344 5100.9615 264.1312 -113415.4512 1282.1964 1.5627 0.0000 35081.8185 -52965.4251 307.3651 -88047.2436 -52784.9786 309.3413 -12087.3285 130.3748 456066.2611 -28.7469 -28.7937 SMD 2291900 -25.1784 -2.13788 -16.8101 0 0 -50.7807 PRESSURE: 2291900 -11761.3 175.71 -324.407 175.71 -12178.3 35.9214 -357.682 46.3383 -13727.3 GPRESSURE: 2291900 593.879 9.29911 48.5623 -128.046 129.427 -11.2185 -107.647 124.238 -1436.31 PRESSAVG: 2291900 698.042 -28.2484 -77.315 -28.2484 483.529 124.017 -102.083 132.052 -1250.34 GPRESSAVG: 2291900 696.423 -29.0961 -74.1279 -35.5743 483.325 120.912 -101.509 130.249 -1248.31 ENERGY: 2291900 6363.4987 12373.9598 5046.8804 247.0080 -113655.0078 1226.9988 2.7650 0.0000 35467.5228 -52926.3743 310.7444 -88393.8971 -52744.4848 310.0141 -12555.6446 -237.6692 455582.0263 -22.9245 -22.8539 SMD 2292000 -25.1387 -2.09055 -16.3568 0 0 -82.3453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2292000 -11448.8 -43.4075 113.445 -43.4075 -12113.4 -139.519 91.0335 -130.564 -12967.7 GPRESSURE: 2292000 775.875 7.30385 188.066 -103.727 360.792 -117.212 127.91 -160.398 -799.699 PRESSAVG: 2292000 732.701 -57.6632 4.40001 -57.6632 476.294 3.09002 -20.303 15.4965 -1170.62 GPRESSAVG: 2292000 737.617 -59.6599 4.87673 -52.6379 477.441 4.29028 -23.8789 20.4268 -1174.68 TIMING: 2292000 CPU: 53324.7, 0.0232132/step Wall: 53324.7, 0.0232132/step, 23.9096 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2292000 6407.6229 12230.2841 5125.7674 240.3882 -113252.7233 1237.6334 2.5844 0.0000 35124.3261 -52884.1168 307.7375 -88008.4430 -52699.6451 309.6833 -12176.6477 112.3227 456741.2182 12.7900 13.4585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2292000 WRITING COORDINATES TO DCD FILE AT STEP 2292000 WRITING COORDINATES TO RESTART FILE AT STEP 2292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2292000 FINISHED WRITING RESTART VELOCITIES SMD 2292100 -24.9517 -1.80128 -16.4388 0 0 -76.72 PRESSURE: 2292100 -11374.1 -253.408 -263.881 -253.408 -12124.6 -192.869 -292.288 -191.517 -12954.4 GPRESSURE: 2292100 534.929 -125.15 -164.823 -132.981 280.82 -289.843 -79.3378 -72.6172 -960.407 PRESSAVG: 2292100 682.112 -140.951 139.112 -140.951 340.427 43.4659 113.072 51.0104 -1093.21 GPRESSAVG: 2292100 679.708 -149.389 143.592 -142.333 340.569 45.1513 112.648 47.5252 -1092.74 ENERGY: 2292100 6349.2290 12295.6627 5079.4635 238.7660 -113179.8993 1196.2865 3.2328 0.0000 35082.5262 -52934.7325 307.3713 -88017.2587 -52754.4582 309.2086 -12151.0217 -48.2191 457254.2031 -23.5569 -24.1556 SMD 2292200 -25.0603 -1.55833 -16.5386 0 0 -69.8566 PRESSURE: 2292200 -11412.3 -150.049 -55.3013 -150.049 -12020.8 161.447 -77.6798 160.848 -13589.2 GPRESSURE: 2292200 615.781 -178.109 -147.94 99.5966 382.455 91.6694 8.03552 102.615 -1332.23 PRESSAVG: 2292200 682.785 -53.2432 71.7109 -53.2432 498.971 119.355 51.8489 121.308 -1146.91 GPRESSAVG: 2292200 682.877 -43.77 66.4868 -57.7867 493.172 129.58 45.9879 112.448 -1142.16 ENERGY: 2292200 6300.4043 12349.0824 5085.6012 242.5267 -112944.9009 883.3265 2.9258 0.0000 35117.9392 -52963.0947 307.6815 -88081.0339 -52777.1061 309.3329 -12340.7261 -111.3329 456516.1681 11.6147 11.2968 LDB: ============= START OF LOAD BALANCING ============== 53373.7 LDB: ============== END OF LOAD BALANCING =============== 53373.7 SMD 2292300 -25.1231 -1.47348 -17.2282 0 0 -22.0089 PRESSURE: 2292300 -11353.5 -213.312 -35.3495 -213.312 -11534.7 348.386 -52.5965 347.076 -13192.6 GPRESSURE: 2292300 702.614 -176.878 71.7173 -73.9806 682.93 239.824 -195.206 246.595 -1095.39 PRESSAVG: 2292300 766.253 -142.865 34.9507 -142.865 419.573 150.507 16.02 151.437 -1199.07 GPRESSAVG: 2292300 766.361 -152.772 35.6128 -133.647 417.738 142.921 25.1079 155.482 -1198.65 ENERGY: 2292300 6397.2072 12349.3711 5021.7099 240.3992 -113218.8012 1177.0883 3.2452 0.0000 35095.0658 -52934.7147 307.4811 -88029.7805 -52754.1207 308.6566 -12026.9122 96.7174 455772.2904 -4.4164 -4.8507 LDB: ============= START OF LOAD BALANCING ============== 53376.1 LDB: TIME 53376.1 LOAD: AVG 1.54314 MAX 1.58467 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25996 LDB: TIME 53376.1 LOAD: AVG 1.54314 MAX 1.58467 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25996 LDB: ============== END OF LOAD BALANCING =============== 53376.1 SMD 2292400 -25.3437 -1.50912 -17.5229 0 0 -1.60606 PRESSURE: 2292400 -10630.3 -47.0867 382.995 -47.0867 -11900.5 282.157 367.534 279.422 -12545.2 GPRESSURE: 2292400 1282.76 -10.1575 244.843 -79.377 463.805 260.952 296.726 364.757 -561.162 PRESSAVG: 2292400 644.738 -42.7645 5.25944 -42.7645 482.351 141.554 -9.95199 141.004 -1281 GPRESSAVG: 2292400 647.037 -35.8813 -5.06098 -46.6725 487.714 140.467 -20.8342 149.044 -1285.14 ENERGY: 2292400 6379.2888 12205.1531 5068.9826 258.7104 -113364.9393 1309.0279 4.5804 0.0000 35210.3219 -52928.8743 308.4909 -88139.1962 -52741.6040 309.5586 -11691.9817 395.1338 455522.3100 -51.3046 -50.1282 SMD 2292500 -25.2901 -1.85031 -17.6522 0 -0 7.30786 PRESSURE: 2292500 -11598.8 -285.34 256.974 -285.34 -11471.6 -30.6868 236.387 -25.6832 -13466.6 GPRESSURE: 2292500 552.12 -182.705 303.31 -248.079 491.439 89.5679 342.565 -42.1623 -1194.51 PRESSAVG: 2292500 655.492 -100.309 105.148 -100.309 527.352 204.055 100.892 198.71 -1090.49 GPRESSAVG: 2292500 652.725 -108.162 110.948 -100.854 525.08 205.171 108.112 191.021 -1087.58 ENERGY: 2292500 6412.9389 12226.8650 5045.8530 241.3226 -113174.8414 1057.9288 3.8590 0.0000 35147.1554 -53038.9187 307.9375 -88186.0741 -52854.6437 308.2715 -12179.0041 -50.3155 455002.7700 30.7850 30.0767 SMD 2292600 -25.1897 -1.96862 -17.7715 0 -0 15.5258 PRESSURE: 2292600 -11615.2 44.7515 68.2399 44.7515 -11853.8 249.853 44.7836 251.348 -13631.9 GPRESSURE: 2292600 587.838 161.791 9.8978 123.394 108.492 63.8204 7.34116 296.231 -1372.48 PRESSAVG: 2292600 673.528 -43.6697 131.457 -43.6697 467.672 29.7558 109.38 31.8609 -1137.8 GPRESSAVG: 2292600 674.402 -31.411 135.459 -49.9031 462.594 33.5301 106.419 35.3498 -1131.86 ENERGY: 2292600 6442.4721 12241.6598 5018.8507 248.1194 -113493.4088 1190.9111 3.1023 0.0000 35241.1841 -53107.1093 308.7613 -88348.2934 -52921.6311 308.9834 -12366.9655 -225.3847 455584.9941 1.1331 1.7123 SMD 2292700 -25.4223 -1.89812 -17.5662 0 -0 1.19304 PRESSURE: 2292700 -11753.5 -318.175 235.988 -318.175 -11511.6 136.802 219.035 130.829 -13235.2 GPRESSURE: 2292700 508.16 -35.1141 283.933 -244.152 471.029 120.664 341.169 299.164 -1179.59 PRESSAVG: 2292700 589.172 -83.5207 69.7641 -83.5207 437.585 230.091 47.7024 227.606 -1036.01 GPRESSAVG: 2292700 586.764 -80.4448 69.7015 -66.2334 447.91 216.1 50.8552 219.131 -1045.02 ENERGY: 2292700 6434.3863 12201.3482 5000.4022 231.7309 -113348.6635 1125.4566 2.4332 0.0000 35185.4920 -53167.4142 308.2734 -88352.9062 -52984.0166 308.9753 -12166.7805 -66.8001 455654.4320 -3.0844 -3.4484 SMD 2292800 -25.5003 -1.70294 -17.3062 0 0 -16.937 PRESSURE: 2292800 -11804.6 -331.317 -95.0252 -331.317 -11404.7 -9.3773 -110.074 -14.6688 -12677.3 GPRESSURE: 2292800 511.779 -139.839 -60.1446 -113.57 450.595 49.1635 170.979 139.073 -769.139 PRESSAVG: 2292800 572.902 -179.176 19.0832 -179.176 399.312 130.83 5.56997 125.783 -1015.81 GPRESSAVG: 2292800 581.44 -191.382 24.0513 -184.858 407.862 133.382 5.18258 134.965 -1024.54 ENERGY: 2292800 6375.2385 12235.7482 5016.2212 257.4579 -113436.9697 1258.7586 2.4294 0.0000 35019.8914 -53271.2245 306.8225 -88291.1159 -53091.4699 308.7407 -11962.1828 64.4117 455495.8556 -14.5329 -11.7470 SMD 2292900 -25.2842 -1.53845 -17.5661 0 -0 1.05026 PRESSURE: 2292900 -12044.7 -491.432 27.7225 -491.432 -11760.5 54.0081 9.15716 46.2503 -12855.4 GPRESSURE: 2292900 253.727 -341.729 -51.9376 -194.615 345.203 78.6017 23.3582 -13.8522 -984.184 PRESSAVG: 2292900 570.4 -96.7097 74.1058 -96.7097 396.135 186.997 56.4589 180.973 -893.975 GPRESSAVG: 2292900 573.489 -94.9931 66.2674 -102.626 387.924 187.654 59.7871 177.313 -885.215 ENERGY: 2292900 6393.6317 12233.9095 5010.4062 246.8726 -113148.8425 924.6682 4.2378 0.0000 35147.4323 -53187.6842 307.9399 -88335.1165 -53007.1888 308.2197 -12220.1967 -128.4182 456454.5633 24.1866 25.3994 SMD 2293000 -25.3876 -1.25509 -17.4982 0 0 -3.73509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2293000 -12338.5 -116.819 162.627 -116.819 -12384.5 75.7323 157.237 58.352 -12944.4 GPRESSURE: 2293000 367.048 -6.03998 86.2529 11.5858 264.217 -12.9757 26.7161 -31.6677 -996.19 PRESSAVG: 2293000 496.022 -125.258 38.014 -125.258 372.969 122.218 21.5656 112.172 -886.833 GPRESSAVG: 2293000 495.437 -127.019 46.7111 -124.874 367.193 122.422 8.12271 111.036 -888.855 TIMING: 2293000 CPU: 53347.9, 0.0232205/step Wall: 53347.9, 0.0232205/step, 23.9107 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2293000 6339.1221 12228.7652 5015.4638 237.6632 -113382.4817 1175.5225 2.9231 0.0000 35022.9785 -53360.0433 306.8496 -88383.0218 -53178.1208 307.9446 -12555.8099 -121.6416 455812.9079 -5.9474 -8.7418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2293000 WRITING COORDINATES TO DCD FILE AT STEP 2293000 WRITING COORDINATES TO RESTART FILE AT STEP 2293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2293000 FINISHED WRITING RESTART VELOCITIES SMD 2293100 -25.2567 -1.39065 -17.2857 0 0 -18.5735 PRESSURE: 2293100 -12217.2 -356.011 -141.636 -356.011 -12050.3 329.388 -162.615 323.232 -12902.2 GPRESSURE: 2293100 654.319 -247.983 -81.9122 -251.774 380.057 300.919 -163.43 171.694 -957.857 PRESSAVG: 2293100 488.94 -188.687 -53.6544 -188.687 346.274 208.234 -66.4026 195.252 -875.522 GPRESSAVG: 2293100 489.591 -173.139 -54.97 -186.337 354.507 215.353 -61.8837 197.303 -883.097 ENERGY: 2293100 6382.7962 12226.6917 5076.6749 224.4862 -113592.1362 1171.0589 2.0709 0.0000 35227.1586 -53281.1989 308.6385 -88508.3575 -53090.4772 308.4560 -12389.9174 25.5062 455079.8587 -13.4360 -12.9998 SMD 2293200 -25.4208 -1.64079 -17.0707 0 0 -33.577 PRESSURE: 2293200 -12055.4 85.5509 270.524 85.5509 -11605.1 106.735 249.927 103.58 -12225.7 GPRESSURE: 2293200 470.466 6.97782 106.339 96.8687 785.628 80.5591 -42.6133 105.594 -484.456 PRESSAVG: 2293200 458.287 -141.817 78.8749 -141.817 359.434 137.673 61.0138 131.367 -958.941 GPRESSAVG: 2293200 452.866 -148.382 82.7865 -142.672 356.217 130.001 68.5632 134.034 -948.723 ENERGY: 2293200 6365.1008 12167.2779 5066.5161 227.0316 -113753.8617 1344.3546 1.4123 0.0000 35174.6423 -53407.5262 308.1783 -88582.1685 -53224.7379 308.5107 -11962.0370 257.2127 455154.4245 -47.0735 -46.5466 SMD 2293300 -25.2467 -1.76978 -17.2018 0 0 -24.5425 PRESSURE: 2293300 -12080.7 -81.5736 168.539 -81.5736 -12026 274.652 159.179 265.246 -13652.2 GPRESSURE: 2293300 458.079 -53.7641 -100.882 -73.1736 424.281 253.083 -13.3082 301.979 -1668.32 PRESSAVG: 2293300 476.839 -137.22 38.7033 -137.22 479.672 89.2765 23.8546 85.0227 -934.443 GPRESSAVG: 2293300 476.91 -131.662 28.317 -140.19 478.463 87.8039 23.1506 85.5212 -942.874 ENERGY: 2293300 6425.8399 12227.1328 5058.1915 251.9199 -113369.0126 1143.4540 1.2088 0.0000 34768.6959 -53492.5699 304.6217 -88261.2658 -53309.8378 307.0501 -12586.2734 -261.9872 455892.8071 7.3560 4.1666 SMD 2293400 -25.4685 -2.09774 -17.4522 0 0 -7.20894 PRESSURE: 2293400 -11856.7 -66.95 274.812 -66.95 -11775.1 278.513 261.54 266.161 -12936.8 GPRESSURE: 2293400 484.509 1.73326 108.797 169.738 247.081 288.34 113.182 216.558 -1009.43 PRESSAVG: 2293400 469.657 -77.6938 67.5465 -77.6938 542.798 129.174 53.4801 119.032 -944.47 GPRESSAVG: 2293400 474.864 -96.8341 81.1073 -70.4588 535.613 139.546 53.7101 122.202 -939.392 ENERGY: 2293400 6446.0255 12138.3231 5043.6410 222.7945 -113621.2030 1133.8450 1.9505 0.0000 35120.4539 -53514.1694 307.7036 -88634.6233 -53333.9166 307.9063 -12189.5321 -92.6145 454829.1546 22.6614 23.6949 SMD 2293500 -25.681 -2.10601 -17.5061 0 0 -3.53499 PRESSURE: 2293500 -11616.1 49.4335 481.324 49.4335 -11665.7 411.1 468.973 401.247 -13371.8 GPRESSURE: 2293500 138.346 45.052 377.569 105.556 490.424 398.197 305.186 298.456 -1328.16 PRESSAVG: 2293500 524.254 -113.528 124.385 -113.528 464.592 201.975 108.625 189.989 -957.241 GPRESSAVG: 2293500 517.341 -106.296 109.375 -117.422 475.063 210.678 104.992 184.499 -955.828 ENERGY: 2293500 6307.3211 12178.5300 5022.3566 259.9448 -113487.3618 1059.3204 1.8015 0.0000 35155.2987 -53502.7887 308.0089 -88658.0873 -53309.7641 307.4645 -12217.8997 -233.1303 455302.1185 10.5348 12.1919 SMD 2293600 -25.5563 -2.02612 -17.6524 0 -0 6.5589 PRESSURE: 2293600 -11750 -209.243 -23.7488 -209.243 -12001.1 358.953 -23.7058 349.929 -12622 GPRESSURE: 2293600 558.991 -85.5753 -20.9062 -110.195 603.926 365.207 15.8019 166.778 -454.984 PRESSAVG: 2293600 422.741 -90.222 -17.9427 -90.222 450.863 255.912 -13.6945 242.447 -945.799 GPRESSAVG: 2293600 427.876 -86.9662 -7.90545 -95.0433 453.101 244.867 -8.87424 230.793 -938.779 ENERGY: 2293600 6388.5454 12055.8647 5088.4303 230.2443 -113562.8951 1204.6154 0.9745 0.0000 35165.0745 -53429.1459 308.0945 -88594.2204 -53242.4860 307.6928 -12124.3548 235.9777 454419.7963 -24.0650 -19.2669 SMD 2293700 -25.3663 -1.60098 -17.871 0 -0 21.6805 PRESSURE: 2293700 -11894.3 -192.328 53.6064 -192.328 -12392.7 292.084 50.3152 286.492 -13172.3 GPRESSURE: 2293700 338.382 -55.0639 -166.894 -104.645 280.492 370.641 67.4429 -72.7644 -1118.35 PRESSAVG: 2293700 453.191 -64.8088 60.6413 -64.8088 529.335 168.194 59.5827 161.296 -985.839 GPRESSAVG: 2293700 458.332 -65.1028 56.8412 -59.9423 516.574 174.043 52.0912 163.152 -989.882 ENERGY: 2293700 6434.8284 12180.8086 5064.9371 245.8606 -113611.8979 1061.7386 1.5089 0.0000 35025.1246 -53597.0912 306.8684 -88622.2157 -53408.8712 307.7183 -12486.4744 -166.4912 455515.7775 -1.1044 -4.9919 SMD 2293800 -25.5052 -1.68928 -17.4351 0 0 -8.68035 PRESSURE: 2293800 -12297.3 -177.256 350.802 -177.256 -12425.8 221.17 345.761 219.114 -13688.8 GPRESSURE: 2293800 -12.9809 -65.3624 141.271 12.3038 133.806 291.88 206.561 175.083 -1386.54 PRESSAVG: 2293800 504.083 -260.649 109.307 -260.649 382.568 59.7462 106.128 53.278 -874.116 GPRESSAVG: 2293800 493.637 -266.548 97.6847 -251.006 391.928 47.4538 106.818 61.4134 -876.093 ENERGY: 2293800 6412.0023 12203.6050 5019.6639 252.4131 -113537.6159 1101.7336 0.9661 0.0000 34967.0512 -53580.1806 306.3596 -88547.2318 -53394.5683 306.9821 -12804.0029 -421.9062 455528.4737 4.1782 3.1572 SMD 2293900 -25.1984 -1.95211 -17.8922 0 -0 23.0113 PRESSURE: 2293900 -11778.4 -230.93 147.13 -230.93 -11601.8 195.625 141.877 195.002 -13017.8 GPRESSURE: 2293900 742.301 -254.433 -160.562 11.7541 574.433 123.117 7.03358 333.86 -797.064 PRESSAVG: 2293900 542.273 -114.856 90.4036 -114.856 503.315 215.312 89.4869 216.874 -1071.69 GPRESSAVG: 2293900 537.851 -110.407 99.6712 -111.335 500.27 217.745 85.1866 212.356 -1067.71 ENERGY: 2293900 6410.5457 12302.8092 4987.3886 236.4234 -113535.2801 1195.8952 1.6165 0.0000 34872.1700 -53528.4314 305.5283 -88400.6014 -53347.9922 307.1644 -12132.6658 173.2235 455098.3732 -8.7001 -9.8640 SMD 2294000 -25.2255 -2.12393 -18.0661 0 -0 35.0239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2294000 -11738.2 -333.926 198.063 -333.926 -11134.6 94.1852 187.577 90.0175 -13826.2 GPRESSURE: 2294000 506.867 -71.6405 103.985 -312.525 873.079 91.8255 25.8584 26.4397 -1271.92 PRESSAVG: 2294000 532.459 -159.342 56.4311 -159.342 523.446 140.081 47.609 137.776 -1038.05 GPRESSAVG: 2294000 536.826 -164.88 56.0232 -174.153 516.23 143.611 58.9725 135.773 -1032.25 TIMING: 2294000 CPU: 53371.3, 0.0233679/step Wall: 53371.3, 0.0233679/step, 24.0559 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2294000 6435.7568 12111.4349 5057.6401 238.1508 -113866.4104 1376.4662 1.9824 0.0000 35086.2646 -53558.7144 307.4040 -88644.9790 -53378.5103 307.9409 -12233.0290 36.0105 453833.3421 5.9511 6.9369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2294000 WRITING COORDINATES TO DCD FILE AT STEP 2294000 WRITING COORDINATES TO RESTART FILE AT STEP 2294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2294000 FINISHED WRITING RESTART VELOCITIES SMD 2294100 -25.6772 -2.09209 -17.851 0 -0 20.0103 PRESSURE: 2294100 -11823.8 -227.765 180.603 -227.765 -11336.7 497.196 168.173 491.13 -13381.9 GPRESSURE: 2294100 772.382 111.476 17.778 -40.6213 973.29 266.155 88.6396 309.136 -965.782 PRESSAVG: 2294100 527.321 -179.256 70.2154 -179.256 551.473 56.3125 58.1474 54.9776 -1112.55 GPRESSAVG: 2294100 531.314 -174.837 61.6148 -166.375 556.219 57.7673 53.697 53.6293 -1121.25 ENERGY: 2294100 6333.8974 12148.4536 5047.6432 232.0258 -113891.7374 1441.7509 2.0943 0.0000 35195.2211 -53490.6512 308.3586 -88685.8724 -53297.1807 308.2214 -12180.7787 259.9634 454240.2843 -11.2516 -11.2391 SMD 2294200 -25.3788 -1.795 -17.7033 0 -0 9.6774 PRESSURE: 2294200 -12364.3 -268.858 -209.311 -268.858 -11357.6 35.5241 -233.727 35.0839 -13958.2 GPRESSURE: 2294200 -52.8444 186.738 111.658 -64.8177 583.186 272.774 59.5302 -89.3969 -1471.56 PRESSAVG: 2294200 506.901 -191.202 3.53014 -191.202 607.614 79.6156 -18.4203 76.109 -1089.42 GPRESSAVG: 2294200 513.048 -184.391 13.5902 -192.463 613.046 79.4927 -19.7062 81.5979 -1081.09 ENERGY: 2294200 6373.3574 12211.3555 5029.5556 231.4621 -113628.1770 1172.2400 3.0896 0.0000 35108.6689 -53498.4479 307.6003 -88607.1168 -53306.6968 307.9791 -12560.0251 -313.7404 454907.6217 8.3660 15.0002 SMD 2294300 -25.3316 -1.82426 -17.5199 0 0 -3.13423 PRESSURE: 2294300 -12393.5 -372.106 -148.702 -372.106 -11538.1 173.699 -164.579 167.927 -13569.2 GPRESSURE: 2294300 345.463 -321.525 160.131 -384.872 716.404 159.752 -135.425 130.229 -1195.18 PRESSAVG: 2294300 441.099 -190.045 -19.1715 -190.045 626.172 125.818 -41.2183 121.554 -1118.05 GPRESSAVG: 2294300 436.265 -187.646 -6.78894 -197.537 624.361 118.207 -48.2043 120.446 -1119.41 ENERGY: 2294300 6428.9379 12272.3366 5011.1670 235.0706 -113777.6907 1284.3526 2.9888 0.0000 35132.6932 -53410.1441 307.8108 -88542.8374 -53226.3467 307.4283 -12500.2609 -44.4386 455277.2004 -16.9250 -19.5944 SMD 2294400 -25.4002 -1.43858 -17.5225 0 0 -3.02386 PRESSURE: 2294400 -12572.2 -563.963 -209.315 -563.963 -11501.1 275.241 -206.254 270.91 -13755.8 GPRESSURE: 2294400 292.862 -295.206 -128.197 -211.964 643.109 212.275 -161.753 194.574 -1339.7 PRESSAVG: 2294400 596.9 -152.194 -25.9738 -152.194 588.221 145.01 -40.0907 142.255 -1166.48 GPRESSAVG: 2294400 586.339 -162.823 -36.8143 -152.437 585.346 142.053 -30.8197 144.956 -1173.58 ENERGY: 2294400 6384.7093 12243.2281 5054.7136 254.8331 -113629.5831 1231.7261 3.5130 0.0000 35100.8049 -53356.0549 307.5314 -88456.8599 -53169.8892 308.4327 -12609.6809 -134.5779 455313.3010 6.2134 -0.6302 SMD 2294500 -25.1726 -1.5128 -17.4097 0 0 -10.9283 PRESSURE: 2294500 -11747.7 -408.092 183.25 -408.092 -11189.3 94.4238 180.024 93.2141 -13106.4 GPRESSURE: 2294500 734.368 -80.7922 -96.1681 -174.906 932.138 225.466 123.102 121.92 -1095.74 PRESSAVG: 2294500 545.406 -73.529 -60.2491 -73.529 603.703 188.242 -59.5605 186.646 -1182.45 GPRESSAVG: 2294500 542.693 -74.1064 -57.9087 -72.9453 603.375 200.783 -60.2989 181.224 -1184.39 ENERGY: 2294500 6388.0844 12306.6599 5045.1440 255.4022 -113535.6884 1298.6027 3.0217 0.0000 34939.9140 -53298.8596 306.1218 -88238.7736 -53117.7761 308.5626 -12014.4988 190.2557 455291.8538 -11.1133 -12.7744 SMD 2294600 -25.2058 -1.95921 -17.3398 0 0 -15.8541 PRESSURE: 2294600 -11935 -147.283 -61.126 -147.283 -11573.2 20.4585 -57.5611 20.2709 -13622.9 GPRESSURE: 2294600 259.678 -143.192 -181.343 98.2737 644.879 191.833 -9.75357 82.4522 -1618.58 PRESSAVG: 2294600 616.297 -11.7629 131.562 -11.7629 606.586 139.125 130.792 135.27 -1223.24 GPRESSAVG: 2294600 618.642 -11.9697 124.952 -9.74574 606.058 133.04 125.094 133.842 -1221.39 ENERGY: 2294600 6422.4206 12131.0892 5082.1163 228.0192 -113345.8497 975.1853 1.7265 0.0000 35219.5849 -53285.7076 308.5721 -88505.2925 -53098.7902 307.8556 -12377.0380 -238.0071 455694.7929 -0.1185 1.1050 SMD 2294700 -25.187 -2.14213 -17.5341 0 0 -2.42447 PRESSURE: 2294700 -11719.3 -256.946 -67.0389 -256.946 -11452 132.475 -56.6482 131.954 -13351 GPRESSURE: 2294700 453.904 -343.998 47.1437 -89.6803 281.699 179.421 0.0159515 144.827 -1369.34 PRESSAVG: 2294700 612.892 -18.1174 73.5576 -18.1174 557.254 65.256 79.278 64.2541 -1153.05 GPRESSAVG: 2294700 614.011 -16.0794 75.543 -14.6918 554.115 67.5736 101.995 73.4165 -1148.25 ENERGY: 2294700 6350.4012 12215.3512 5034.3153 251.6075 -113347.8685 1035.4686 1.3793 0.0000 35148.4835 -53310.8617 307.9492 -88459.3453 -53122.7699 308.1617 -12174.1185 -211.2460 456117.0907 5.6972 6.6270 SMD 2294800 -25.4891 -2.21972 -17.6559 0 -0 5.96997 PRESSURE: 2294800 -11714.4 293.446 -69.8841 293.446 -11448.8 -15.4013 -61.7185 -13.034 -13069.4 GPRESSURE: 2294800 572.891 373.47 107.512 335.155 306.442 118.006 187.269 316.62 -913.697 PRESSAVG: 2294800 487.128 -65.9872 -48.9069 -65.9872 584.367 113.93 -42.4137 116.718 -1083.81 GPRESSAVG: 2294800 492.576 -67.0317 -45.6913 -71.1012 584.222 110.898 -63.3185 109.715 -1079.49 ENERGY: 2294800 6364.8077 11957.6366 5062.8894 236.9406 -113208.0622 1049.8594 2.0264 0.0000 35106.2612 -53427.6408 307.5792 -88533.9020 -53232.8542 307.6706 -12077.5375 -11.4547 456283.2979 -4.1045 -0.8974 SMD 2294900 -25.6014 -1.94345 -18.0002 0 -0 29.82 PRESSURE: 2294900 -11647.9 -413.031 -163.73 -413.031 -11432.5 226.802 -152.722 234.743 -12458.7 GPRESSURE: 2294900 519.939 -247.142 97.5412 -313.559 637.895 -9.81099 197.139 216.745 -453.697 PRESSAVG: 2294900 593.07 -116.804 31.7633 -116.804 491.397 23.6165 43.7171 24.3268 -1064.46 GPRESSAVG: 2294900 594.488 -110.824 22.2135 -106.413 498.476 32.3958 51.854 22.1787 -1068.81 ENERGY: 2294900 6342.6475 12274.9811 5084.0088 228.6426 -113716.4651 1279.5962 2.1985 0.0000 35120.9462 -53383.4442 307.7079 -88504.3904 -53202.0781 306.8521 -11846.3741 234.7123 454737.4486 6.6686 8.0526 SMD 2295000 -25.4009 -1.54442 -17.8992 0 -0 22.7321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2295000 -11617.5 -41.1103 138.437 -41.1103 -11695.7 269.645 151.058 283.775 -13291.7 GPRESSURE: 2295000 407.53 -62.3614 304.434 17.2676 250.575 327.722 40.6118 172.241 -1288.11 PRESSAVG: 2295000 606.521 -124.07 120.144 -124.07 562.18 78.6173 138.484 85.4676 -1176.5 GPRESSAVG: 2295000 607.525 -119.245 127.324 -136.129 562.199 67.275 145.406 87.8612 -1177.92 TIMING: 2295000 CPU: 53394.5, 0.0232536/step Wall: 53394.5, 0.0232536/step, 23.9318 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2295000 6359.2398 12291.9175 5047.8699 235.0191 -113303.6149 1060.9491 1.9521 0.0000 34926.9742 -53379.6932 306.0084 -88306.6674 -53196.8458 307.0825 -12201.6432 -210.0027 455072.4072 -2.6008 -2.7333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2295000 WRITING COORDINATES TO DCD FILE AT STEP 2295000 WRITING COORDINATES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART VELOCITIES SMD 2295100 -25.0396 -1.60348 -17.1029 0 0 -32.6602 PRESSURE: 2295100 -12020.3 130.666 174.649 130.666 -11744.1 -107.317 184.354 -82.7698 -13507.3 GPRESSURE: 2295100 474.598 99.7994 167.539 -61.5966 510.622 32.5234 354.612 160.266 -1218.21 PRESSAVG: 2295100 659.82 -33.8418 159.259 -33.8418 577.488 -50.4794 165.744 -31.0155 -1168.81 GPRESSAVG: 2295100 659.48 -45.159 161.259 -27.7718 579.664 -42.1498 157.942 -25.8514 -1166.76 ENERGY: 2295100 6327.4768 12167.9401 5066.2744 238.5088 -113433.8900 1171.7660 2.6494 0.0000 35032.8592 -53426.4153 306.9361 -88459.2745 -53237.3374 306.9205 -12423.8927 -77.6618 454967.4018 22.8319 24.1286 SMD 2295200 -25.077 -1.30132 -16.6216 0 0 -66.1687 PRESSURE: 2295200 -12176.6 -363.173 -213.709 -363.173 -12876.4 185.718 -204.523 210.479 -13563 GPRESSURE: 2295200 142.727 -290.09 -26.9396 -543.384 -172.631 184.515 -1.70758 122.77 -1360.08 PRESSAVG: 2295200 732.918 -104.025 89.0877 -104.025 605.728 80.739 98.2988 104.83 -1305.81 GPRESSAVG: 2295200 733.225 -110.015 96.9375 -110.159 606.138 78.7492 95.8454 105.651 -1307.92 ENERGY: 2295200 6415.9110 12306.1781 5049.9258 248.4409 -113440.0334 1004.5330 3.2151 0.0000 34988.2902 -53423.5394 306.5456 -88411.8296 -53240.4969 307.0322 -12872.0295 -463.3285 455601.9633 10.9447 10.4819 SMD 2295300 -24.9811 -0.970787 -16.5831 0 0 -68.9151 PRESSURE: 2295300 -11487.7 -158.763 85.1212 -158.763 -11856.8 147.747 87.6889 169.753 -13643 GPRESSURE: 2295300 872.983 -288.634 157.494 -321.73 629.248 79.2073 214.37 214.649 -1066.67 PRESSAVG: 2295300 667.667 -147.707 70.6493 -147.707 470.071 135.406 77.4739 161.177 -1148.03 GPRESSAVG: 2295300 659.651 -138.001 64.8051 -150.081 470.788 135.068 76.028 159.232 -1155.31 ENERGY: 2295300 6406.9568 12135.7744 5040.4251 257.9137 -113783.0750 1502.5702 2.9866 0.0000 35028.3882 -53408.0601 306.8970 -88436.4483 -53229.9758 307.8846 -12329.1432 145.1854 454919.1531 -3.4305 -8.2910 SMD 2295400 -25.0869 -1.11215 -16.6537 0 0 -64.0784 PRESSURE: 2295400 -11735.9 -254.772 456.76 -254.772 -11145.5 167.922 460.235 184.595 -13341.8 GPRESSURE: 2295400 916.483 -202.534 196.064 -374.675 1123.09 212.52 354.915 143.397 -1014.28 PRESSAVG: 2295400 623.688 -132.048 113.646 -132.048 496.699 132.457 121.896 148.602 -1117.45 GPRESSAVG: 2295400 630.992 -139.159 117.388 -126.935 493.629 130.537 115.178 146.367 -1118.14 ENERGY: 2295400 6489.7981 12134.0110 5063.8317 266.1667 -114060.1596 1619.0791 1.2094 0.0000 35087.4323 -53398.6313 307.4143 -88486.0637 -53219.8713 308.6741 -12074.4176 341.7630 454892.0262 0.9788 2.1606 SMD 2295500 -24.6922 -1.67871 -17.0939 0 0 -33.5651 PRESSURE: 2295500 -12015.4 -448.559 266.191 -448.559 -11797.9 256.183 272.119 264.981 -13611.6 GPRESSURE: 2295500 288.603 -389.644 109.035 -436.277 443.426 325.121 157.168 141.109 -1247.67 PRESSAVG: 2295500 632.556 -166.182 64.2716 -166.182 703.701 110.222 73.7051 121.378 -1268.04 GPRESSAVG: 2295500 626.612 -164.63 64.377 -161.469 697.949 107.81 73.0627 132.224 -1260.84 ENERGY: 2295500 6420.4081 12209.2171 5031.0557 254.9084 -113816.9571 1141.8796 0.6534 0.0000 35280.4276 -53478.4072 309.1052 -88758.8348 -53289.3630 308.3527 -12474.9623 -171.8789 454833.1551 22.7396 21.2411 SMD 2295600 -24.8127 -2.13225 -17.4919 0 0 -5.9814 PRESSURE: 2295600 -11510.5 108.42 18.4046 108.42 -11288.1 -141.735 17.2185 -129.472 -13003.8 GPRESSURE: 2295600 673.787 -70.4634 -23.1959 -138.592 883.07 -204.645 81.5479 -102.899 -892.047 PRESSAVG: 2295600 527.105 -156.84 98.7677 -156.84 551.398 9.86446 100.41 20.1056 -1147.09 GPRESSAVG: 2295600 532.832 -153.24 89.5755 -169.28 557.348 13.7187 107.753 16.8529 -1146.22 ENERGY: 2295600 6349.3980 12195.4176 5000.7381 250.1780 -113870.4598 1315.2864 0.3785 0.0000 35216.6362 -53542.4269 308.5463 -88759.0631 -53346.6149 308.2863 -11934.1619 221.6031 454506.1790 -22.8626 -18.6781 SMD 2295700 -25.316 -2.31744 -17.3246 0 0 -17.6745 PRESSURE: 2295700 -11155.5 -283.608 -56.3179 -283.608 -12025.8 -136.476 -64.7123 -115.078 -13227.6 GPRESSURE: 2295700 702.866 -95.2489 -250.731 -101.473 185.481 -11.2378 -46.2199 42.3626 -1245.09 PRESSAVG: 2295700 720.679 -89.9098 99.0093 -89.9098 477.951 -37.5119 97.9099 -21.4405 -1177.99 GPRESSAVG: 2295700 708.424 -97.5089 104.861 -74.638 481.511 -45.7102 101.437 -18.3392 -1184.21 ENERGY: 2295700 6424.8114 12261.2260 5063.6976 230.5115 -113609.2199 1005.0889 1.2812 0.0000 35089.0872 -53533.5163 307.4288 -88622.6035 -53347.2680 308.5759 -12136.2768 -118.9157 454382.7010 6.8811 1.9090 SMD 2295800 -25.6996 -2.38148 -17.289 0 0 -20.2186 PRESSURE: 2295800 -11697.5 -168.376 116.461 -168.376 -12152.9 17.5031 117.492 26.7596 -13221.1 GPRESSURE: 2295800 583.248 59.7989 165.718 88.6453 144.012 31.3941 71.9624 -18.6307 -1109.66 PRESSAVG: 2295800 638.532 -121.317 82.0675 -121.317 525.865 15.3237 75.7177 31.8947 -1130.23 GPRESSAVG: 2295800 653.146 -111.494 81.3411 -125.164 529.482 22.3115 70.6167 25.2926 -1126.96 ENERGY: 2295800 6334.6137 12254.9799 5023.0154 232.8697 -113648.5255 1216.0236 0.9202 0.0000 35121.8643 -53464.2387 307.7159 -88586.1030 -53269.7433 308.3981 -12357.1663 -127.4656 454242.3968 11.3904 18.5562 SMD 2295900 -25.4608 -2.3941 -18.2176 0 -0 44.2287 PRESSURE: 2295900 -11432.2 -52.9125 161.079 -52.9125 -12432.5 43.8872 168.351 48.8128 -13045.4 GPRESSURE: 2295900 927.023 58.0657 255.855 -40.9106 300.277 -13.6376 213.581 66.7286 -804.39 PRESSAVG: 2295900 690.742 -71.8517 -17.0209 -71.8517 462.467 30.83 -13.9867 39.4867 -1146.88 GPRESSAVG: 2295900 683.156 -74.5646 -31.388 -72.9216 462.315 27.8452 -0.647038 55.6855 -1141.49 ENERGY: 2295900 6373.3595 12236.9805 5032.4804 235.5222 -113577.8344 1136.4750 1.2678 0.0000 35155.5799 -53406.1691 308.0113 -88561.7490 -53211.1530 308.0932 -12303.4006 140.9701 453466.1457 2.1092 1.3270 SMD 2296000 -25.242 -2.48344 -18.2408 0 -0 45.7724 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2296000 -12250.7 277.138 -213.857 277.138 -12705.2 116.333 -207.572 120.788 -13739.7 GPRESSURE: 2296000 361.79 148.967 27.3459 325.408 -63.2826 13.4443 -82.1904 56.6219 -1427.25 PRESSAVG: 2296000 825.495 -88.8538 80.9717 -88.8538 357.424 78.6391 82.8472 84.8715 -1128.82 GPRESSAVG: 2296000 830.872 -90.9211 91.273 -85.2534 346.355 70.7035 75.7159 70.2074 -1138.59 TIMING: 2296000 CPU: 53417.7, 0.0231867/step Wall: 53417.7, 0.0231867/step, 23.8566 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2296000 6392.9077 12277.5938 5116.6546 258.8274 -113795.7720 1283.0747 1.4695 0.0000 35011.2237 -53454.0206 306.7466 -88465.2443 -53268.5107 308.0053 -12898.5283 -376.2476 454455.3613 18.0344 12.8777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2296000 WRITING COORDINATES TO DCD FILE AT STEP 2296000 WRITING COORDINATES TO RESTART FILE AT STEP 2296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2296000 FINISHED WRITING RESTART VELOCITIES SMD 2296100 -25.4392 -2.15315 -17.5362 0 0 -3.25208 PRESSURE: 2296100 -11806.1 -256.258 151.037 -256.258 -12141.5 -129.872 169.112 -131.004 -13558.7 GPRESSURE: 2296100 860.8 -71.1804 91.2078 -246.412 461.083 29.8349 -38.756 -145.961 -1142.85 PRESSAVG: 2296100 706.477 -128.481 119.336 -128.481 403.736 1.5305 129.434 4.55506 -1036.07 GPRESSAVG: 2296100 707.785 -127.14 110.719 -125.886 401.973 6.78363 127.161 1.1341 -1035.41 ENERGY: 2296100 6483.6797 12317.5146 5030.6843 232.1693 -113556.9671 1228.3291 1.1856 0.0000 34918.8014 -53344.6032 305.9368 -88263.4046 -53164.5705 307.5929 -12502.0985 59.6764 455505.6651 24.7153 24.7827 SMD 2296200 -25.219 -1.99787 -17.2377 0 0 -24.0578 PRESSURE: 2296200 -11441 80.2366 53.5834 80.2366 -11807 1.89163 72.5651 -9.51394 -13124.3 GPRESSURE: 2296200 839.193 -10.8892 37.1213 155.509 657.219 148.526 160.094 -11.4649 -623.59 PRESSAVG: 2296200 761.77 -66.7161 21.5629 -66.7161 425.292 -72.6127 47.9081 -83.7786 -1234.43 GPRESSAVG: 2296200 746.421 -75.4224 30.45 -65.4501 422.927 -67.7932 40.2747 -80.3709 -1226.43 ENERGY: 2296200 6441.2527 12261.8295 5042.6152 247.1301 -113806.1460 1457.6307 1.5739 0.0000 35025.9357 -53328.1781 306.8755 -88354.1138 -53145.5310 307.7722 -12124.0905 290.9408 455315.1426 -15.7891 -19.0283 LDB: ============= START OF LOAD BALANCING ============== 53466.7 LDB: ============== END OF LOAD BALANCING =============== 53466.7 SMD 2296300 -24.5031 -2.54826 -16.7103 0 0 -60.7763 PRESSURE: 2296300 -11905.4 -159.09 361.233 -159.09 -11749.9 116.689 375.282 111.607 -13040 GPRESSURE: 2296300 239.758 -225.111 219.188 -220.332 450.916 167.105 531.098 0.405418 -1049.3 PRESSAVG: 2296300 723.506 -129.213 167.677 -129.213 485.818 -10.7602 185.37 -18.7505 -1169.61 GPRESSAVG: 2296300 728.438 -118.686 163.727 -131.194 484.676 -3.44461 193.246 -28.5417 -1178.36 ENERGY: 2296300 6299.4405 12191.0282 5088.8724 261.9959 -113505.8443 1233.1024 0.8336 0.0000 34990.1299 -53440.4415 306.5618 -88430.5714 -53246.6730 307.9614 -12231.7464 -119.5415 455198.5483 13.2390 11.5852 LDB: ============= START OF LOAD BALANCING ============== 53469.1 LDB: TIME 53469.1 LOAD: AVG 1.54271 MAX 1.57862 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25832 LDB: TIME 53469.1 LOAD: AVG 1.54271 MAX 1.57862 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25832 LDB: ============== END OF LOAD BALANCING =============== 53469.1 SMD 2296400 -23.7489 -2.20535 -17.1953 0 0 -27.1436 PRESSURE: 2296400 -11124.8 -151.559 95.8976 -151.559 -11758.9 -299.402 95.8494 -307.696 -13207.4 GPRESSURE: 2296400 834.351 -242.101 76.0736 -99.8027 424.922 -125.688 -19.3738 -165.705 -1037.2 PRESSAVG: 2296400 699.254 -162.931 101.482 -162.931 509.834 -63.9875 108.416 -73.1294 -1224.9 GPRESSAVG: 2296400 706.247 -163.333 107.084 -163.885 513.254 -72.4254 103.627 -62.7285 -1218.25 ENERGY: 2296400 6389.0308 12248.0274 5032.1764 237.8974 -113819.1915 1342.7517 0.7009 0.0000 35067.6533 -53500.9536 307.2410 -88568.6069 -53310.6037 307.3443 -12030.3742 74.0257 454397.0118 -5.2689 0.4171 SMD 2296500 -23.3808 -2.24492 -17.7743 0 -0 13.0101 PRESSURE: 2296500 -11421.3 -97.7666 101.418 -97.7666 -11364 66.1873 94.4453 64.686 -13113.4 GPRESSURE: 2296500 503.232 -0.219278 141.138 -45.5013 804.916 101.033 192.631 -144.091 -1132.16 PRESSAVG: 2296500 733.482 -140.209 26.7812 -140.209 567.961 23.4188 24.6716 20.1475 -1222.84 GPRESSAVG: 2296500 728.158 -141.321 24.718 -136.988 568.962 27.9043 17.1057 15.1407 -1225.53 ENERGY: 2296500 6440.4026 12158.4688 5070.4998 240.6201 -113601.7906 1301.4920 0.5142 0.0000 34946.0613 -53443.7317 306.1757 -88389.7930 -53261.0635 307.8248 -11966.2430 58.6642 454281.3970 26.2002 23.8618 SMD 2296600 -23.536 -1.89994 -18.2371 0 -0 45.1001 PRESSURE: 2296600 -11351.6 -54.504 296.45 -54.504 -11770.3 -16.8933 286.168 -14.1399 -13659.3 GPRESSURE: 2296600 811.78 -240.049 56.5533 -92.8893 187.5 -69.2103 250.973 30.5789 -1230.06 PRESSAVG: 2296600 748.457 -114.073 69.9486 -114.073 537.157 -20.6882 63.2799 -18.8083 -1283.02 GPRESSAVG: 2296600 757.779 -107.282 68.7012 -120.404 535.31 -23.1649 74.4095 -17.4605 -1277.02 ENERGY: 2296600 6414.7816 12270.0108 5021.6803 267.4066 -113615.2481 1266.6808 0.4333 0.0000 34960.8857 -53413.3690 306.3055 -88374.2547 -53231.2806 307.6187 -12260.4015 -76.9272 454405.4135 0.8642 5.3578 SMD 2296700 -23.7101 -1.70314 -18.1571 0 -0 39.4679 PRESSURE: 2296700 -11629.2 -145.267 -143.642 -145.267 -11533.4 131.081 -155.227 136.247 -13908.2 GPRESSURE: 2296700 853.115 -12.5004 -141.673 -181.584 470.604 53.0751 -174.772 66.1627 -1340.85 PRESSAVG: 2296700 773.689 15.0032 82.3402 15.0032 371.276 116.685 70.1309 121.912 -1151.38 GPRESSAVG: 2296700 778.304 11.2285 77.2361 10.9896 378.719 116.896 56.7005 128.686 -1153.71 ENERGY: 2296700 6409.2508 12035.2411 5054.7919 244.4044 -113614.7557 1312.7635 1.5229 0.0000 35056.1905 -53500.5907 307.1405 -88556.7811 -53310.8266 307.5531 -12356.9283 -5.7091 453409.3644 -2.1371 1.1032 SMD 2296800 -23.6388 -1.66727 -17.8423 0 -0 17.5329 PRESSURE: 2296800 -11867.8 -402.134 201.171 -402.134 -11779.9 62.6794 181.797 76.4638 -13704.6 GPRESSURE: 2296800 634.157 -184.759 141.636 -224.067 336.492 40.8168 59.3997 34.8444 -1469.68 PRESSAVG: 2296800 887.243 -87.2509 22.1133 -87.2509 496.864 -60.3494 2.12736 -52.8006 -1355.74 GPRESSAVG: 2296800 880.097 -92.351 15.346 -84.5846 492.253 -61.5635 15.344 -55.1021 -1358.47 ENERGY: 2296800 6387.9405 12314.0807 5000.3064 241.0670 -113500.2594 1093.8210 1.6988 0.0000 34937.6281 -53523.7167 306.1018 -88461.3448 -53339.9230 307.8424 -12450.7747 -166.3437 454329.1755 9.4542 4.6266 SMD 2296900 -23.3859 -1.60882 -17.4207 0 0 -11.8314 PRESSURE: 2296900 -11308.5 -240.721 -95.3714 -240.721 -11966.2 -331.614 -114.602 -323.426 -13342.3 GPRESSURE: 2296900 927.511 -170.94 -3.38137 -45.616 243.55 -231.593 -62.6347 -50.197 -1090.2 PRESSAVG: 2296900 792.714 -49.8178 -32.0949 -49.8178 394.533 -87.1576 -52.2294 -77.1935 -1181.94 GPRESSAVG: 2296900 791.407 -53.6702 -20.141 -43.7806 405.615 -93.3875 -53.4616 -71.1434 -1189.84 ENERGY: 2296900 6494.5398 12201.6829 5058.3747 253.4603 -113297.3466 1158.7484 2.9083 0.0000 34655.7309 -53471.9013 303.6320 -88127.6321 -53298.9618 307.0183 -12205.6434 26.9518 455496.8334 1.7684 2.3942 SMD 2297000 -23.7724 -1.17485 -17.0488 0 0 -37.7375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2297000 -11222.3 -39.2823 32.6927 -39.2823 -12104.4 -188.689 11.1201 -178.106 -13611.8 GPRESSURE: 2297000 927.741 -185.181 -68.8936 87.5939 197.132 -231.395 116.201 69.4705 -1352.57 PRESSAVG: 2297000 810.09 -54.0075 61.2855 -54.0075 459.509 -53.2418 42.3863 -45.013 -1226.9 GPRESSAVG: 2297000 804.303 -47.8698 67.5141 -56.5465 461.681 -49.3378 40.1037 -44.8349 -1219.45 TIMING: 2297000 CPU: 53440.9, 0.0231917/step Wall: 53440.9, 0.0231917/step, 23.8552 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2297000 6347.0090 12197.8501 4987.6078 262.8806 -113463.5803 1112.6094 5.1334 0.0000 35106.8286 -53443.6614 307.5842 -88550.4901 -53254.2236 307.6331 -12312.8595 -75.8991 455475.1858 14.2327 15.5105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2297000 WRITING COORDINATES TO DCD FILE AT STEP 2297000 WRITING COORDINATES TO RESTART FILE AT STEP 2297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2297000 FINISHED WRITING RESTART VELOCITIES SMD 2297100 -24.5321 -1.2998 -16.8389 0 0 -52.394 PRESSURE: 2297100 -11108.4 -170.516 -204.84 -170.516 -12044.1 220.926 -220.756 225.049 -13140.9 GPRESSURE: 2297100 1067.12 -430.606 -90.8725 -305.471 487.405 134.08 -45.1487 177.006 -970.571 PRESSAVG: 2297100 853.063 -6.9443 20.4025 -6.9443 454.581 92.1257 3.32987 97.4696 -1332.62 GPRESSAVG: 2297100 853.663 -16.9359 19.3683 -4.79127 442.991 85.3734 8.42271 85.2145 -1329.74 ENERGY: 2297100 6412.5018 12182.5004 4975.1429 271.1296 -113645.5869 1303.4054 4.0469 0.0000 35075.2917 -53421.5683 307.3079 -88496.8600 -53243.3802 307.8862 -12097.8300 194.6511 454614.5299 -8.3260 -11.0300 SMD 2297200 -25.2777 -1.0015 -16.8173 0 0 -53.9637 PRESSURE: 2297200 -11438.1 178.155 107.161 178.155 -11772.6 101.345 112.794 100.155 -12879.1 GPRESSURE: 2297200 966.174 1.49723 61.9091 260.788 530.405 99.9823 126.573 260.912 -850.654 PRESSAVG: 2297200 732.619 -23.7177 100.073 -23.7177 471.075 97.1342 93.978 94.8438 -1134.7 GPRESSAVG: 2297200 732.99 -15.7971 95.4658 -34.2251 477.791 102.326 94.6069 95.4532 -1135.02 ENERGY: 2297200 6293.0810 12167.5794 5012.6735 253.7637 -113463.6841 1195.2881 1.8085 0.0000 35147.7255 -53391.7643 307.9425 -88539.4898 -53201.9302 307.9715 -12029.9561 215.3082 455761.2593 22.9965 25.2546 SMD 2297300 -25.2013 -0.875755 -16.8933 0 0 -48.7542 PRESSURE: 2297300 -11397 163.705 -16.0042 163.705 -11477.4 -75.2982 -7.27488 -76.7054 -13000.7 GPRESSURE: 2297300 620.504 152.814 -9.64867 121.364 715.467 -9.5302 -86.3054 87.271 -906.295 PRESSAVG: 2297300 640.284 -23.7963 65.9766 -23.7963 528.919 53.4415 74.2652 51.6 -1136 GPRESSAVG: 2297300 643.53 -16.8088 58.5081 -7.39936 521.202 49.7637 72.6956 70.7976 -1138.33 ENERGY: 2297300 6457.7628 12104.7051 4987.7520 234.8718 -113438.3730 1276.3193 0.5507 0.0000 35138.8919 -53237.5193 307.8651 -88376.4112 -53052.1580 308.0920 -11958.3694 143.2253 455825.9116 11.0686 8.8005 SMD 2297400 -25.1623 -0.915476 -16.9583 0 0 -44.3044 PRESSURE: 2297400 -11620.7 99.1866 212.28 99.1866 -11475.4 -77.7602 213.509 -74.2887 -13434 GPRESSURE: 2297400 467.296 259.699 -16.6756 84.51 636.178 -180.828 122.71 -123.343 -1164.57 PRESSAVG: 2297400 680.917 28.2219 47.9475 28.2219 568.702 -48.4525 59.0039 -54.424 -1170.06 GPRESSAVG: 2297400 685.471 23.2482 52.7071 27.848 570.567 -31.6587 55.7892 -69.2478 -1170.98 ENERGY: 2297400 6390.9728 12169.5042 5064.1396 262.8452 -113661.0784 1236.9928 0.6935 0.0000 35235.3617 -53300.5686 308.7103 -88535.9304 -53114.1317 308.4148 -12176.6783 -20.3649 455215.8524 26.5187 28.3541 SMD 2297500 -25.2934 -1.15497 -17.4394 0 0 -10.9496 PRESSURE: 2297500 -11850.4 -346.996 245.691 -346.996 -12311.5 222.918 250.461 228.745 -13566.3 GPRESSURE: 2297500 512.219 -262.357 248.532 -396.357 181.386 133.307 188.315 43.9136 -1194.94 PRESSAVG: 2297500 621.585 -13.9839 59.1468 -13.9839 478.949 50.3007 71.3343 48.6192 -1077.75 GPRESSAVG: 2297500 619.471 -21.5481 56.1177 -12.412 482.729 43.6405 73.6376 46.4802 -1076.62 ENERGY: 2297500 6352.5801 12092.6648 5014.5317 254.8649 -113359.6581 1123.1444 0.5115 0.0000 35215.1280 -53306.2326 308.5330 -88521.3606 -53116.9508 308.4289 -12576.0482 -167.1108 456046.8353 7.5944 8.5275 SMD 2297600 -25.3277 -1.41678 -18.3125 0 -0 49.6414 PRESSURE: 2297600 -11109.8 139.573 198.22 139.573 -11564.9 -3.6205 194.34 3.04746 -12590 GPRESSURE: 2297600 1216.78 58.5035 129.51 218.724 962.415 186.244 202.942 13.6911 -565.982 PRESSAVG: 2297600 702.866 26.0928 73.504 26.0928 428.817 41.3072 75.1067 44.7743 -1146.02 GPRESSAVG: 2297600 699.245 25.4192 74.2202 11.1465 423.727 41.6245 74.1296 54.3164 -1142.94 ENERGY: 2297600 6423.3592 12192.1678 5042.2347 249.8919 -113832.6451 1523.9518 1.1242 0.0000 35154.3947 -53245.5208 308.0009 -88399.9156 -53057.7684 308.0060 -11754.8675 537.7382 455061.7018 -4.7788 -6.6555 SMD 2297700 -25.4646 -1.5226 -19.0927 0 -0 103.78 PRESSURE: 2297700 -11616.7 -143.155 550.615 -143.155 -11460.2 -64.2107 542.23 -57.7349 -13612.2 GPRESSURE: 2297700 505.611 -69.8063 323.161 -121.857 657.443 11.6674 347.989 59.728 -1296.45 PRESSAVG: 2297700 707.928 -26.6319 165.136 -26.6319 423.611 21.5746 158.49 28.2126 -1095.06 GPRESSAVG: 2297700 711.226 -17.9925 164.729 -19.2332 416.068 21.5375 146.921 21.2506 -1095.49 ENERGY: 2297700 6379.6806 12186.0724 5014.4559 266.1710 -113541.0619 1330.0523 1.1617 0.0000 35092.3201 -53271.1479 307.4571 -88363.4680 -53085.9866 308.7525 -12229.7110 -44.4654 455988.7342 12.1609 10.6017 SMD 2297800 -25.6568 -1.90297 -19.2525 0 -0 114.815 PRESSURE: 2297800 -10740.2 13.3284 -11.1677 13.3284 -11930.8 83.3728 -22.5506 86.1243 -13397.3 GPRESSURE: 2297800 940.448 135.946 -58.9316 115.047 72.5716 202.933 -166.074 157.561 -1218.08 PRESSAVG: 2297800 723.485 52.0266 170.632 52.0266 367.013 50.8618 170.524 52.8028 -1068.69 GPRESSAVG: 2297800 723.914 53.0086 171.496 51.6384 378.015 43.2124 172.075 57.1541 -1080.71 ENERGY: 2297800 6275.7864 12255.1103 4994.3807 258.6653 -113415.0402 1230.9066 1.4686 0.0000 35217.7103 -53181.0121 308.5557 -88398.7224 -52989.0830 308.2755 -12022.7711 -68.3527 455957.3759 7.2691 7.0735 SMD 2297900 -25.6142 -1.57839 -18.851 0 -0 86.8497 PRESSURE: 2297900 -11897 -50.6012 205.611 -50.6012 -11681.1 200.932 198.323 206.978 -12484 GPRESSURE: 2297900 380.604 -41.4182 116.151 24.9587 500.867 306.466 268.348 274.084 -643.343 PRESSAVG: 2297900 653.059 3.11555 115.533 3.11555 461.698 146.834 100.508 155.782 -1172.2 GPRESSAVG: 2297900 655.635 5.0188 117.162 4.16105 452.047 153.138 103.274 146.997 -1156.43 ENERGY: 2297900 6410.7470 12217.2450 5028.3150 246.3152 -113691.6431 1317.3701 1.9305 0.0000 35216.2222 -53253.4983 308.5426 -88469.7204 -53067.9599 308.8421 -12020.6844 79.3762 455614.6997 -19.1463 -16.2490 SMD 2298000 -25.3974 -1.578 -18.2716 0 -0 46.5231 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2298000 -11981 316.68 159.459 316.68 -11569 -21.0471 153.38 -18.3319 -13100.6 GPRESSURE: 2298000 490.798 140.415 112.339 120.165 612.519 223.933 286.888 -24.9243 -1053.3 PRESSAVG: 2298000 701.394 43.5546 104.307 43.5546 382.601 95.8084 102.91 95.6207 -1032.06 GPRESSAVG: 2298000 702.705 43.3768 99.2526 35.6555 383.661 91.7476 97.4267 88.255 -1035.45 TIMING: 2298000 CPU: 53464.2, 0.0232618/step Wall: 53464.2, 0.0232618/step, 23.9209 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2298000 6385.3718 12147.1902 5024.8917 247.9945 -113402.2573 1211.6667 2.0112 0.0000 35204.6296 -53178.5016 308.4411 -88383.1313 -52983.6841 309.1956 -12216.8921 16.6716 456075.7989 17.3102 16.9721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2298000 WRITING COORDINATES TO DCD FILE AT STEP 2298000 WRITING COORDINATES TO RESTART FILE AT STEP 2298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2298000 FINISHED WRITING RESTART VELOCITIES SMD 2298100 -25.0694 -1.52263 -17.7119 0 -0 7.56634 PRESSURE: 2298100 -11486.7 98.1804 143.007 98.1804 -12049.6 -318.559 136.603 -312.573 -12969 GPRESSURE: 2298100 699.288 47.9975 99.1627 7.41425 135.727 -334.448 87.7114 -172.607 -918.389 PRESSAVG: 2298100 677.021 17.6586 206.748 17.6586 383.052 96.8565 202.453 100.428 -1012.44 GPRESSAVG: 2298100 670.447 8.62014 213.488 11.4244 387.724 88.7795 204.262 111.225 -1018 ENERGY: 2298100 6316.8994 12289.4206 5014.4064 244.1090 -113154.7789 1078.8050 1.8084 0.0000 34941.6606 -53267.6696 306.1371 -88209.3302 -53088.8960 307.9534 -12168.4166 -27.7915 455386.9887 15.8776 13.3898 SMD 2298200 -24.9631 -1.02679 -17.1988 0 0 -28.1519 PRESSURE: 2298200 -11655.9 -131.415 193.365 -131.415 -12030.3 -213.156 190.145 -199.062 -13237.4 GPRESSURE: 2298200 450.114 -16.8426 51.4313 -159.658 52.7286 -269.805 46.1687 -200.992 -1258.39 PRESSAVG: 2298200 685.61 26.3338 139.878 26.3338 353.33 -15.5757 131.799 -2.17836 -1058.01 GPRESSAVG: 2298200 690.943 31.9538 145.572 34.8504 356.341 -3.022 137.337 -0.400443 -1060.67 ENERGY: 2298200 6473.7889 12168.5436 5000.4116 242.8308 -113451.5539 1112.3245 2.0822 0.0000 35195.7062 -53255.8662 308.3629 -88451.5724 -53071.1745 308.0301 -12307.8682 -251.8503 455479.1858 -6.3553 -4.4630 SMD 2298300 -25.2475 -0.779424 -16.6902 0 0 -63.5591 PRESSURE: 2298300 -11351.1 -83.9771 191.209 -83.9771 -11394.2 141.552 209.881 140.682 -13022.6 GPRESSURE: 2298300 849.581 -285.98 62.3782 -15.8268 789.029 110.566 234.076 129.414 -732.365 PRESSAVG: 2298300 738.789 -5.56698 144.173 -5.56698 388.88 59.411 146.127 71.2951 -1135.37 GPRESSAVG: 2298300 736.45 -9.14528 143.274 -1.63729 389.162 53.9537 145.319 63.0534 -1124.05 ENERGY: 2298300 6411.5634 12151.3294 5032.3668 258.3974 -113503.6078 1211.2406 2.0810 0.0000 35149.8748 -53286.7545 307.9613 -88436.6292 -53103.9986 308.2415 -11922.6139 302.0815 454598.4436 -2.5672 0.5203 SMD 2298400 -25.1458 -1.22085 -16.4876 0 0 -77.7031 PRESSURE: 2298400 -11655.1 -329.591 471.218 -329.591 -11836.1 -172.945 469.075 -170.943 -12977.3 GPRESSURE: 2298400 579.715 -201.615 306.808 -211.605 539.367 -48.0417 234.979 -136.869 -694.887 PRESSAVG: 2298400 652.912 28.8443 193.727 28.8443 491.66 -12.3853 197.7 -7.23656 -1183.84 GPRESSAVG: 2298400 650.055 34.4346 190.29 24.92 484.465 -20.7715 189.595 6.63559 -1179.75 ENERGY: 2298400 6370.8877 12232.9131 5048.7833 243.3565 -113582.7600 1417.8668 2.0819 0.0000 34944.1267 -53322.7440 306.1587 -88266.8707 -53135.3286 307.8555 -12156.1833 141.3985 454513.6360 -13.0885 -15.0758 SMD 2298500 -25.4649 -1.35417 -16.2488 0 0 -94.3674 PRESSURE: 2298500 -11367.3 100.631 227.198 100.631 -11670.8 181.361 223.496 177.564 -13542.1 GPRESSURE: 2298500 493.144 -75.6726 133.902 22.6119 500.649 115.24 257.161 111.58 -1238.76 PRESSAVG: 2298500 708.581 8.50125 180.64 8.50125 316.934 6.41354 175.798 5.84907 -1061.87 GPRESSAVG: 2298500 707.283 8.39761 183.792 3.47961 331.12 13.5704 174.662 3.30921 -1065.45 ENERGY: 2298500 6367.3895 12257.3645 5013.2022 242.9136 -113527.6561 1230.9432 2.9060 0.0000 35064.2951 -53348.6419 307.2115 -88412.9371 -53160.2707 308.5119 -12193.3815 -81.6548 455711.4801 -12.1171 -9.0160 SMD 2298600 -25.3373 -1.41297 -16 0 0 -111.72 PRESSURE: 2298600 -12032.4 -5.91834 48.422 -5.91834 -12241.8 -133.481 45.0508 -139.731 -13631 GPRESSURE: 2298600 299.535 -275.803 99.5503 -145.648 41.206 -43.8012 131.283 -86.5082 -1554.85 PRESSAVG: 2298600 755.705 -54.5991 156.991 -54.5991 366.947 -18.2456 153.45 -23.3752 -1114.99 GPRESSAVG: 2298600 763.359 -59.5725 151.948 -45.1016 361.753 -19.8475 160.588 -31.7043 -1122.05 ENERGY: 2298600 6413.2957 12215.4228 5070.3704 256.2420 -113592.1249 1272.9123 0.8022 0.0000 35147.5960 -53215.4836 307.9414 -88363.0796 -53036.5027 308.5516 -12635.0385 -404.7046 454610.7367 2.5548 1.0204 SMD 2298700 -25.4206 -1.36814 -17.0024 0 0 -42.1478 PRESSURE: 2298700 -11529.7 -148.244 104.211 -148.244 -11830.7 -144.068 100.641 -142.983 -12684.7 GPRESSURE: 2298700 818.871 -204.696 453.172 -184.472 747.173 -58.5077 421.732 -22.604 -505.876 PRESSAVG: 2298700 653.362 -82.0093 65.2261 -82.0093 389.239 -33.2261 64.9311 -35.976 -1084.63 GPRESSAVG: 2298700 650.268 -79.6776 69.0254 -82.1244 384.836 -35.4459 69.2074 -32.6189 -1083.64 ENERGY: 2298700 6360.7254 12257.1855 5031.8062 260.6095 -113468.4451 1180.6535 1.1500 0.0000 35115.5841 -53260.7308 307.6609 -88376.3149 -53071.9767 309.0730 -12015.0210 353.3893 454913.7386 -14.0109 -16.1796 SMD 2298800 -25.4408 -1.4148 -17.0504 0 0 -38.8803 PRESSURE: 2298800 -11346.8 -626.488 98.6325 -626.488 -11996.8 14.4069 77.4021 13.2666 -12933.1 GPRESSURE: 2298800 785.952 -486.468 35.0498 -380.88 517.071 -209.106 -75.9317 23.0585 -798.68 PRESSAVG: 2298800 645.883 -201.04 167.738 -201.04 350.351 -69.7563 161.708 -72.8276 -981.758 GPRESSAVG: 2298800 647.093 -196.232 166.242 -194.457 348.653 -64.2971 158.78 -71.6149 -982.634 ENERGY: 2298800 6403.9849 12244.7428 5067.6922 256.4111 -113548.8250 1303.7320 1.4990 0.0000 34912.2320 -53358.5310 305.8793 -88270.7631 -53174.8456 308.7224 -12092.2431 168.1144 454116.1842 4.8254 4.3709 SMD 2298900 -25.536 -1.56484 -17.487 0 0 -8.61481 PRESSURE: 2298900 -11869.5 -265.677 427.248 -265.677 -12510.8 176.968 418.606 173.927 -13364.7 GPRESSURE: 2298900 516.558 -276.903 178.386 -164.21 10.2829 128.717 200.086 -46.5488 -990.18 PRESSAVG: 2298900 667.669 -136.195 182.242 -136.195 337.829 -29.1358 172.942 -36.9673 -1033.83 GPRESSAVG: 2298900 670.409 -138.743 176.485 -138.511 339.066 -30.9655 161.396 -34.3343 -1030.42 ENERGY: 2298900 6425.8034 12173.1823 5054.7848 258.8886 -113531.4285 1110.4571 1.7834 0.0000 35112.5863 -53393.9426 307.6346 -88506.5289 -53207.8352 308.4692 -12581.6728 -154.4464 454695.8218 -9.4424 -6.9826 SMD 2299000 -25.276 -1.81716 -17.4778 0 0 -9.32418 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2299000 -12116 -44.7197 286.282 -44.7197 -12082.2 42.7432 277.489 36.8746 -13264.7 GPRESSURE: 2299000 190.265 -90.9718 107.226 -36.1721 342.637 175.844 137.439 -90.9381 -956.215 PRESSAVG: 2299000 693.146 -149.908 159.701 -149.908 221.746 58.0848 152.429 56.7114 -896.009 GPRESSAVG: 2299000 695.709 -146.368 158.392 -156.874 220.388 59.6084 168.529 53.7623 -894.814 TIMING: 2299000 CPU: 53487.4, 0.0231984/step Wall: 53487.4, 0.0231984/step, 23.8492 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2299000 6400.6308 12269.4442 5104.8880 253.3855 -113654.0373 1178.4888 0.9967 0.0000 35164.8306 -53281.3726 308.0924 -88446.2033 -53099.3194 308.1048 -12487.6431 -141.1045 454574.7678 6.2945 7.0946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2299000 WRITING COORDINATES TO DCD FILE AT STEP 2299000 WRITING COORDINATES TO RESTART FILE AT STEP 2299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2299000 FINISHED WRITING RESTART VELOCITIES SMD 2299100 -25.5956 -1.77395 -17.2827 0 0 -22.9478 PRESSURE: 2299100 -11217.4 -6.45646 232.069 -6.45646 -11525.8 97.6244 235.188 80.355 -13209 GPRESSURE: 2299100 919.013 -29.8673 209.075 7.51708 559.895 -164.143 61.5348 20.6361 -1061.79 PRESSAVG: 2299100 670.032 -160.086 147.489 -160.086 396.582 40.5751 147.374 26.0888 -1036.81 GPRESSAVG: 2299100 662.212 -158.497 154.152 -168.771 403.169 42.9958 152.831 25.0636 -1044.14 ENERGY: 2299100 6412.4799 12222.8901 5071.2448 232.3984 -113606.6674 1286.3296 1.2594 0.0000 35125.9284 -53254.1369 307.7515 -88380.0653 -53073.6668 308.7435 -11984.0676 139.0391 454420.4140 9.9344 7.0787 SMD 2299200 -25.779 -1.82437 -17.2862 0 0 -22.7735 PRESSURE: 2299200 -11557.2 -269.651 433.83 -269.651 -11532.5 63.5815 468.455 30.4567 -13054.2 GPRESSURE: 2299200 764.784 32.7445 172.651 32.524 528.553 79.0796 212.338 32.2663 -928.959 PRESSAVG: 2299200 757.257 -55.653 179.223 -55.653 279.885 53.0882 197.373 30.4745 -1012.81 GPRESSAVG: 2299200 759.916 -59.1325 175.029 -48.679 284.11 40.7856 178.871 20.9368 -1014.61 ENERGY: 2299200 6412.5803 12395.1705 5047.6397 241.8925 -113696.2889 1318.7693 2.4658 0.0000 35100.2757 -53177.4951 307.5268 -88277.7708 -52997.7690 308.4003 -12047.9638 121.4593 454708.4525 8.1106 9.8059 SMD 2299300 -25.4792 -1.97879 -17.2776 0 0 -23.4416 PRESSURE: 2299300 -11019.1 34.629 -133.171 34.629 -12332.2 -294.15 -125.292 -326.945 -13182.1 GPRESSURE: 2299300 982.002 16.2009 34.9553 18.6114 242.785 -239.054 -133.588 -282.243 -1082.16 PRESSAVG: 2299300 599.842 23.4557 79.9583 23.4557 334.924 9.21905 98.6831 -21.0373 -959.202 GPRESSAVG: 2299300 599.786 15.9615 82.4412 21.9295 331.352 27.0721 113.014 -10.949 -956.526 ENERGY: 2299300 6423.5944 12199.1694 5039.4841 257.5127 -113413.1774 1236.6552 1.9917 0.0000 35060.3949 -53194.3750 307.1774 -88254.7699 -53013.7198 308.5637 -12177.8111 47.5412 454028.3661 -8.1454 -8.4623 SMD 2299400 -25.5191 -1.91398 -17.3798 0 0 -16.4086 PRESSURE: 2299400 -11456.1 -50.7946 -209.618 -50.7946 -11779.2 -47.4041 -195.75 -70.6192 -13396 GPRESSURE: 2299400 496.603 83.6307 -152.15 -120.589 546.707 -134.312 -58.6928 -79.0759 -1259.55 PRESSAVG: 2299400 778.679 -99.686 65.4812 -99.686 295.98 62.4537 69.9867 36.3272 -1162.74 GPRESSAVG: 2299400 770.078 -97.2763 61.7127 -103.607 292.012 49.5842 65.6379 32.553 -1157.93 ENERGY: 2299400 6476.1624 12258.0135 5023.4732 265.4481 -113469.7386 1194.9702 1.5071 0.0000 35256.1642 -52993.9999 308.8926 -88250.1641 -52812.0242 308.9184 -12210.4662 -72.0795 455054.4381 -29.3587 -31.9462 SMD 2299500 -25.8366 -2.08441 -17.4174 0 0 -13.8659 PRESSURE: 2299500 -11274.7 -73.9832 79.0168 -73.9832 -11982.5 368.29 85.9512 342.176 -13333.7 GPRESSURE: 2299500 786.531 19.0936 210.711 -1.34127 318.205 122.743 136.798 125.608 -1224.19 PRESSAVG: 2299500 655.018 46.7895 132.513 46.7895 405.937 102.042 144.483 77.9864 -1109.83 GPRESSAVG: 2299500 662.895 46.8661 129.942 47.571 404.956 96.8471 147.124 82.1312 -1111.73 ENERGY: 2299500 6477.9709 12289.2326 5041.2611 263.9572 -113293.8391 1112.2484 2.1865 0.0000 35030.9592 -53076.0232 306.9195 -88106.9824 -52884.9846 308.5400 -12196.9701 -39.8177 454740.8138 -16.2906 -14.6249 SMD 2299600 -25.6797 -1.76491 -18.0284 0 -0 28.513 PRESSURE: 2299600 -11464 114.612 -146.414 114.612 -12090.7 77.1046 -154.745 48.2879 -12975.2 GPRESSURE: 2299600 578.295 -20.0657 -92.4465 32.4489 247.019 -80.7578 -229.632 -61.2826 -1081.72 PRESSAVG: 2299600 649.124 -89.1812 39.2313 -89.1812 472.907 66.5724 37.0902 37.8739 -1024.67 GPRESSAVG: 2299600 655.084 -93.8538 42.2892 -87.1345 474.84 71.6158 34.6106 35.4381 -1025.47 ENERGY: 2299600 6333.8257 12295.0602 5012.1128 262.4405 -113206.2177 938.4796 2.5948 0.0000 35275.0967 -53086.6074 309.0585 -88361.7041 -52898.3999 308.6583 -12176.6462 -85.4704 454797.4748 32.4552 34.8182 SMD 2299700 -25.3681 -1.98013 -18.1015 0 -0 33.5225 PRESSURE: 2299700 -11325.6 -564.806 231.516 -564.806 -12170.4 222.649 230.083 205.103 -12908.9 GPRESSURE: 2299700 595.181 -364.862 182.245 -307.017 107.638 89.776 87.8387 89.2128 -1006.3 PRESSAVG: 2299700 688.776 -125.167 47.3367 -125.167 346.107 133.076 37.5434 108.069 -1019.82 GPRESSAVG: 2299700 684.229 -115.365 49.961 -123.074 342.96 134.269 23.4398 106.785 -1007.72 ENERGY: 2299700 6420.5863 12257.5626 5021.1404 254.4725 -113186.4483 909.9724 1.7097 0.0000 35275.6601 -53045.3441 309.0634 -88321.0043 -52854.9516 308.7819 -12134.9801 -101.1592 454845.6986 5.0225 6.4884 SMD 2299800 -24.8552 -2.43226 -18.1477 0 -0 36.6608 PRESSURE: 2299800 -11362.1 -374.942 376.101 -374.942 -11951.2 119.94 384.66 106.291 -12643.6 GPRESSURE: 2299800 1094.53 -201.426 338.14 -121.322 469.36 159.202 306.911 43.4632 -650.706 PRESSAVG: 2299800 774.048 -129.217 189.694 -129.217 242.998 141.375 190.517 124.358 -1058.33 GPRESSAVG: 2299800 781.17 -129.705 189.376 -127.808 243.914 148.136 204.817 121.439 -1057.44 ENERGY: 2299800 6494.7451 12337.7820 5012.6439 244.6616 -113287.3279 1182.7409 1.5917 0.0000 35080.2481 -52932.9146 307.3513 -88013.1627 -52753.6517 309.1197 -11985.6230 304.3953 453956.3618 -13.7609 -10.7866 SMD 2299900 -24.8676 -2.12291 -17.4192 0 0 -14.0228 PRESSURE: 2299900 -12261.3 -232.278 -36.8803 -232.278 -12681 269.695 -31.9398 249.715 -14101.7 GPRESSURE: 2299900 -40.4288 -111.901 -219.292 -89.5868 -200.872 68.353 84.6672 116.857 -1610.14 PRESSAVG: 2299900 779.045 -155.751 67.2116 -155.751 306.853 139.952 75.217 123.356 -1077.21 GPRESSAVG: 2299900 770.159 -160.369 73.8178 -149.455 310.917 123.671 64.8269 126.88 -1082.12 ENERGY: 2299900 6604.7829 12324.7934 5040.2796 250.9560 -113466.3892 962.7565 2.3116 0.0000 35292.2976 -52988.2117 309.2092 -88280.5093 -52810.9528 309.6553 -13014.6601 -617.1473 455121.7946 2.8946 -0.3466 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2300000 -25.0313 -2.08149 -17.1335 0 0 -33.9371 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2300000 -11249 -144.837 201.4 -144.837 -11845.2 279.105 202.256 258.753 -13171.1 GPRESSURE: 2300000 1204.85 -96.1516 -4.94221 -153.145 737.376 87.0811 111.982 117.401 -775.909 PRESSAVG: 2300000 730.358 -107.801 206.593 -107.801 272.627 250.26 203.87 228.035 -949.736 GPRESSAVG: 2300000 733.378 -106.477 198.346 -105.535 265.765 257.548 209.88 228.34 -953.386 TIMING: 2300000 CPU: 53510.6, 0.0232392/step Wall: 53510.6, 0.0232392/step, 23.8847 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300000 6456.5779 12342.2291 5042.5735 231.5728 -113633.9902 1246.6862 0.9440 0.0000 35202.2909 -53111.1157 308.4206 -88313.4066 -52928.3587 310.1093 -12088.4014 388.7730 454671.6587 17.7496 15.2523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300000 WRITING COORDINATES TO DCD FILE AT STEP 2300000 WRITING COORDINATES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART VELOCITIES SMD 2300100 -25.727 -2.24417 -16.9338 0 0 -47.8866 PRESSURE: 2300100 -12008.8 -114.134 246.899 -114.134 -12607.2 64.4695 254.219 49.2915 -13624.3 GPRESSURE: 2300100 293.247 -162.689 250.504 -31.8181 -66.301 12.251 17.0071 18.9979 -1490.42 PRESSAVG: 2300100 707.211 -101.022 149.361 -101.022 311.692 162.532 152.178 146.25 -1101.53 GPRESSAVG: 2300100 700.743 -98.7074 150.34 -101.17 320.11 159.128 142.653 140.104 -1103.82 ENERGY: 2300100 6404.2127 12281.8857 5061.6870 232.4984 -113678.6292 1252.1148 0.6463 0.0000 35352.3668 -53093.2175 309.7355 -88445.5842 -52903.0215 309.0627 -12746.7581 -421.1588 454274.2671 -27.5426 -27.6552 SMD 2300200 -26.0545 -2.86884 -16.8028 0 0 -57.0546 PRESSURE: 2300200 -11250.5 -345.324 253.277 -345.324 -12017.7 332.6 258.203 315.38 -12821 GPRESSURE: 2300200 981.213 -333.003 101.28 -226.25 310.493 166.46 141.868 135.026 -794.209 PRESSAVG: 2300200 870.581 -109.006 26.6297 -109.006 216.246 183.222 47.6103 158.919 -1156.42 GPRESSAVG: 2300200 874.147 -110.704 26.9403 -106.72 214.967 187.092 51.1655 163.891 -1162.66 ENERGY: 2300200 6381.0307 12269.2258 5100.7159 245.6964 -113429.2598 1180.5185 1.2511 0.0000 35115.0478 -53135.7737 307.6562 -88250.8215 -52951.0502 308.6443 -12029.7419 165.8323 453626.4915 -23.1967 -24.5164 LDB: ============= START OF LOAD BALANCING ============== 53559.6 LDB: ============== END OF LOAD BALANCING =============== 53559.6 SMD 2300300 -25.2263 -2.90302 -17.127 0 0 -34.5984 PRESSURE: 2300300 -11368.6 -469.49 598.202 -469.49 -11942.5 657.541 598.616 639.599 -13209.1 GPRESSURE: 2300300 704.854 -196.462 301.513 -235.146 567.959 434.847 168.896 142.862 -1011.92 PRESSAVG: 2300300 787.016 -121.796 97.4554 -121.796 306.459 193.633 102.357 176.145 -1017.04 GPRESSAVG: 2300300 781.411 -126.923 99.5879 -120.209 311.289 194.507 117.194 170.959 -1011.39 ENERGY: 2300300 6436.7579 12293.3187 5035.9905 255.4463 -113692.2765 1298.3634 1.8894 0.0000 35275.0183 -53095.4919 309.0578 -88370.5102 -52914.0499 309.1437 -12173.4136 86.9627 453770.3757 25.4783 27.1034 LDB: ============= START OF LOAD BALANCING ============== 53561.9 LDB: TIME 53561.9 LOAD: AVG 1.5396 MAX 1.58732 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25561 LDB: TIME 53561.9 LOAD: AVG 1.5396 MAX 1.58732 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25561 LDB: ============== END OF LOAD BALANCING =============== 53561.9 SMD 2300400 -25.0248 -2.57465 -16.9631 0 0 -46.0551 PRESSURE: 2300400 -11675 178.952 750.606 178.952 -12311.3 27.484 763.117 13.9842 -13306.8 GPRESSURE: 2300400 197.348 239.385 389.322 89.2602 -256.762 131.072 252.871 17.5554 -1592.35 PRESSAVG: 2300400 752.588 -46.3194 259.124 -46.3194 366.567 197.255 267.149 180.86 -1125.63 GPRESSAVG: 2300400 752.655 -42.1537 243.748 -66.0398 366.485 203.504 258.142 193.578 -1125.85 ENERGY: 2300400 6350.4745 12268.1291 5004.8007 245.3602 -113101.9132 911.8002 3.5573 0.0000 35147.6099 -53170.1813 307.9415 -88317.7912 -52984.1213 308.4698 -12431.0298 -550.5883 455596.7712 -2.1573 -2.2378 SMD 2300500 -25.0732 -2.11785 -16.8496 0 0 -54.0116 PRESSURE: 2300500 -10220.5 -108.804 36.7398 -108.804 -11741.9 79.7748 46.487 64.9683 -13057.2 GPRESSURE: 2300500 1593.11 -180.505 17.0807 -33.4553 676.981 152.452 34.2871 14.633 -666.727 PRESSAVG: 2300500 716.641 -82.6369 119.894 -82.6369 303.331 146.958 129.512 134.157 -917.226 GPRESSAVG: 2300500 722.778 -80.6184 139.605 -78.673 300.142 133.967 129.982 128.709 -906.818 ENERGY: 2300500 6430.2522 12301.5180 5046.5203 265.6792 -113758.8180 1468.8974 1.9412 0.0000 35091.1690 -53152.8408 307.4470 -88244.0098 -52964.4646 308.4386 -11673.2169 534.4562 453557.5253 34.2484 38.7008 SMD 2300600 -24.9765 -2.10302 -17.2746 0 0 -24.5553 PRESSURE: 2300600 -12185.6 50.5807 171.37 50.5807 -12691.6 39.091 173.663 31.7005 -13971.5 GPRESSURE: 2300600 198.54 -217.726 30.0814 -210.904 -118.375 36.0893 58.6357 5.14827 -1957.45 PRESSAVG: 2300600 791.372 -34.2804 146.727 -34.2804 304.81 150.121 156.254 140.677 -1045.11 GPRESSAVG: 2300600 796.235 -36.4959 135.744 -30.6873 302.674 158.9 163.512 138.015 -1045.2 ENERGY: 2300600 6459.6265 12274.2935 5034.1438 250.8686 -113175.2987 1035.9830 1.8124 0.0000 34959.8935 -53158.6775 306.2968 -88118.5710 -52972.2652 308.2230 -12949.5927 -625.7602 455606.8105 17.0240 17.9041 SMD 2300700 -25.1018 -2.62867 -17.5978 0 0 -2.16658 PRESSURE: 2300700 -11318.5 85.7285 152.208 85.7285 -12255 -119.908 145.757 -118.197 -13123.3 GPRESSURE: 2300700 1008.54 -107.848 33.6586 -119.289 318.313 -14.9615 121.133 -1.1955 -874.473 PRESSAVG: 2300700 690.446 -99.3464 97.3808 -99.3464 438.175 213.067 96.2008 213.711 -1050.71 GPRESSAVG: 2300700 693.204 -103.262 99.3745 -97.9156 433.224 215.819 84.0329 216.287 -1054.72 ENERGY: 2300700 6408.7554 12374.9234 5025.2465 243.3221 -113644.7280 1220.6269 2.3044 0.0000 35267.1922 -53102.3572 308.9892 -88369.5493 -52918.1929 308.4722 -12232.2571 150.7940 454939.4132 25.9700 23.9026 SMD 2300800 -25.2191 -2.88752 -17.6898 0 -0 4.15555 PRESSURE: 2300800 -12076.6 110.989 4.53481 110.989 -12719.2 273.182 0.63374 268.706 -13529 GPRESSURE: 2300800 485.569 -13.6169 71.646 -52.8422 320.056 167.419 18.8223 308.344 -803.091 PRESSAVG: 2300800 798.806 -8.52488 59.383 -8.52488 311.262 130.908 53.7409 130.622 -1067.23 GPRESSAVG: 2300800 785.24 -1.28912 66.5397 -3.76449 322.612 128.071 59.2787 122.668 -1074.12 ENERGY: 2300800 6495.6636 12420.4917 5030.3955 250.6186 -113529.1865 1185.6683 1.3921 0.0000 34955.0691 -53189.8877 306.2546 -88144.9568 -53005.2933 308.8823 -12774.9116 0.8447 453216.3382 14.2798 11.2452 SMD 2300900 -25.4197 -2.9461 -17.2325 0 0 -27.6859 PRESSURE: 2300900 -11420.2 -144.157 324.373 -144.157 -12077.9 114.946 314.988 114.047 -13514.7 GPRESSURE: 2300900 881.311 -83.3458 363.75 -85.5128 300.097 -75.5992 92.8813 -64.994 -883.589 PRESSAVG: 2300900 818.351 17.3233 103.351 17.3233 318.315 173.466 98.0474 169.679 -1105.18 GPRESSAVG: 2300900 828.778 24.078 98.3881 6.7555 307.61 175.154 102.578 184.532 -1103.65 ENERGY: 2300900 6358.9319 12333.4893 5048.1838 241.5216 -113545.6447 1237.1285 1.4788 0.0000 35199.8650 -53125.0456 308.3993 -88324.9106 -52934.5144 308.8711 -12337.5845 99.2728 453668.6386 10.4951 10.9133 SMD 2301000 -25.8316 -1.9683 -17.0821 0 0 -38.2079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2301000 -10651.4 85.8908 17.2448 85.8908 -11499.3 37.4231 13.151 36.0239 -13285.5 GPRESSURE: 2301000 1212.23 86.2331 85.012 83.8917 640.817 141.382 129.976 -21.99 -920.942 PRESSAVG: 2301000 776.424 81.5037 59.0882 81.5037 265.396 71.3308 54.321 69.6005 -1105.38 GPRESSAVG: 2301000 780.725 60.0787 73.9063 84.0149 259.833 66.0023 57.0175 59.6902 -1106.93 TIMING: 2301000 CPU: 53533.7, 0.0231134/step Wall: 53533.7, 0.0231134/step, 23.749 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2301000 6372.0818 12244.7813 5088.7461 244.7722 -113881.4408 1394.3848 1.5036 0.0000 35437.5750 -53097.5960 310.4820 -88535.1710 -52908.6895 309.8760 -11812.0961 310.7032 454269.5828 -21.1864 -22.1255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2301000 WRITING COORDINATES TO DCD FILE AT STEP 2301000 WRITING COORDINATES TO RESTART FILE AT STEP 2301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2301000 FINISHED WRITING RESTART VELOCITIES SMD 2301100 -25.4534 -1.83733 -16.9328 0 0 -48.6471 PRESSURE: 2301100 -11679.8 237.076 -146.622 237.076 -12005.7 203.103 -151.003 203.33 -14110.2 GPRESSURE: 2301100 582.703 327.185 -224.763 177.513 259.91 189.951 -63.7331 52.7514 -1708.54 PRESSAVG: 2301100 878.549 49.9808 43.6803 49.9808 365.587 171.704 42.1721 171.838 -1179.17 GPRESSAVG: 2301100 876.975 70.5989 27.5875 54.778 373.979 172.826 41.3537 177.854 -1179.2 ENERGY: 2301100 6441.8268 12318.3545 5047.4800 242.0623 -113381.2759 1034.2168 1.4791 0.0000 35183.1916 -53112.6648 308.2532 -88295.8564 -52929.4239 309.0672 -12598.5502 -288.6414 454939.6232 21.6552 23.9179 SMD 2301200 -24.9908 -1.83303 -16.9713 0 0 -46.042 PRESSURE: 2301200 -11937.5 -7.09668 27.7549 -7.09668 -12108 495.574 29.3086 491.715 -13602.7 GPRESSURE: 2301200 499.623 59.3628 99.3521 55.715 266.549 424.305 110.452 385.457 -1474.36 PRESSAVG: 2301200 756.606 117.563 -2.13885 117.563 369.315 168.176 -3.91282 164.124 -1110.81 GPRESSAVG: 2301200 752.501 116.673 0.553137 112.136 376.06 176.189 -11.9496 162.811 -1109.84 ENERGY: 2301200 6375.8045 12394.9717 5027.9638 273.0921 -113296.0831 1023.5530 0.7115 0.0000 35081.8820 -53118.1045 307.3656 -88199.9866 -52933.3919 309.1027 -12549.3804 -236.0628 454747.2816 5.0358 6.2391 SMD 2301300 -24.9552 -1.67928 -17.0079 0 0 -43.5703 PRESSURE: 2301300 -11905.9 5.50344 105.403 5.50344 -12224.5 582.289 113.286 589.661 -13381.6 GPRESSURE: 2301300 444.982 -41.9895 87.5275 -66.5809 202.98 274.713 108.837 452.006 -1356.9 PRESSAVG: 2301300 794.122 78.5344 -25.338 78.5344 361.52 143.731 -19.2378 144.449 -1148.78 GPRESSAVG: 2301300 798.255 74.3809 -17.4564 80.0055 354.8 137.381 -23.1419 147.065 -1154.36 ENERGY: 2301300 6421.8526 12369.5905 5043.3020 251.1028 -113634.6943 1255.5857 0.8141 0.0000 35209.7364 -53082.7102 308.4858 -88292.4466 -52891.2802 308.3966 -12503.9789 -236.3143 455325.6723 2.2869 -0.4352 SMD 2301400 -25.1775 -1.76034 -17.2503 0 0 -26.8014 PRESSURE: 2301400 -11652.6 -117.192 86.8129 -117.192 -12101.3 104.147 83.4369 106.218 -12939.1 GPRESSURE: 2301400 909.033 20.7256 15.6408 16.8444 363.812 52.89 -31.7087 -0.410028 -906.417 PRESSAVG: 2301400 730.959 51.8359 -32.8879 51.8359 375.776 60.7033 -31.0497 63.8101 -1072.88 GPRESSAVG: 2301400 727.88 52.1993 -36.6654 47.6047 374.568 65.7244 -26.0953 63.2167 -1068.4 ENERGY: 2301400 6423.9530 12252.9784 5042.8287 239.1124 -113310.7061 1223.0008 0.7689 0.0000 35111.6397 -53016.4242 307.6263 -88128.0639 -52829.6262 308.8688 -12231.0172 122.1428 455333.8691 11.2843 11.3498 SMD 2301500 -25.6185 -2.36184 -17.2387 0 0 -27.676 PRESSURE: 2301500 -11411.1 -187.299 229.163 -187.299 -11961.1 417.14 227.185 415.104 -12789.9 GPRESSURE: 2301500 730.421 -291.872 -30.73 -117.896 486.188 141.479 66.6797 129.988 -772.336 PRESSAVG: 2301500 741.999 -3.8603 77.2562 -3.8603 254.853 162.775 73.1259 162.06 -954.728 GPRESSAVG: 2301500 738.606 -8.45161 60.1456 3.98864 249.631 159.424 80.1017 152.781 -949.193 ENERGY: 2301500 6375.3022 12163.3949 5024.2076 240.2678 -113739.7455 1444.6663 0.4867 0.0000 35441.7307 -53049.6894 310.5184 -88491.4201 -52862.2259 309.2829 -12054.0483 148.0910 454481.2509 14.0414 13.0145 SMD 2301600 -25.913 -3.33922 -17.4395 0 0 -13.7884 PRESSURE: 2301600 -11173.2 231.727 247.828 231.727 -12562.9 131.506 230.264 134.927 -12747.8 GPRESSURE: 2301600 899.274 201.435 119.183 254.598 78.7494 122.665 167.143 101.806 -756.731 PRESSAVG: 2301600 691.581 22.4334 39.5506 22.4334 337.357 156.671 30.7077 157.33 -1024.09 GPRESSAVG: 2301600 694.288 30.5035 45.5491 9.31981 345.526 157.059 21.4244 164.342 -1032.87 ENERGY: 2301600 6517.6813 12221.1239 4985.9673 233.1956 -113560.5872 1207.4376 0.5614 0.0000 35291.6829 -53102.9371 309.2038 -88394.6201 -52920.3261 309.1954 -12161.2874 73.7639 454941.0343 1.6166 2.3148 SMD 2301700 -26.4511 -3.80135 -17.0996 0 0 -37.4803 PRESSURE: 2301700 -11614.9 -271.842 -298.294 -271.842 -11908.4 414.426 -291.804 413.774 -12913.9 GPRESSURE: 2301700 619.968 -116.853 -135.149 -98.0371 366.17 428.689 -85.7613 113.06 -871.152 PRESSAVG: 2301700 816.223 -60.7687 28.0108 -60.7687 249.606 100.32 18.0653 99.8555 -966.722 GPRESSAVG: 2301700 818.432 -72.933 44.0199 -49.8554 252.145 94.8639 28.4481 96.7485 -963.676 ENERGY: 2301700 6465.7934 12169.7960 5004.0157 252.1946 -113278.2178 1200.7701 0.9655 0.0000 35058.5515 -53126.1311 307.1612 -88184.6825 -52941.8160 308.6898 -12145.7209 38.3285 456017.8631 33.0359 35.6339 SMD 2301800 -26.2852 -3.79074 -16.7631 0 0 -60.9281 PRESSURE: 2301800 -11389.1 -65.8473 270.011 -65.8473 -12310.5 191.137 252.665 193.755 -12937.2 GPRESSURE: 2301800 816.225 -121.828 245.149 -196.192 13.8816 182.887 161.202 -4.11946 -1197.37 PRESSAVG: 2301800 776.888 -74.6051 -12.0604 -74.6051 258.816 161.394 -25.5642 164.362 -1038.11 GPRESSAVG: 2301800 776.321 -59.0463 -29.8842 -74.5218 255.764 166.398 -24.4423 162.638 -1034.56 ENERGY: 2301800 6331.7792 12243.2352 5044.0535 231.3835 -113385.8341 1183.0829 1.4512 0.0000 35321.7834 -53029.0651 309.4675 -88350.8486 -52840.7186 309.2648 -12212.2733 -122.4207 456748.3657 -0.8033 -0.8263 SMD 2301900 -26.2432 -3.31189 -17.1605 0 0 -33.3829 PRESSURE: 2301900 -11056.1 327.887 -111.068 327.887 -12627.8 212.487 -118.082 225.33 -12839.8 GPRESSURE: 2301900 1203.76 198.573 -31.6433 174.89 46.5434 138.97 -148.799 38.1752 -928.714 PRESSAVG: 2301900 667.537 63.3333 111.664 63.3333 275.116 238.449 96.858 248.147 -995.516 GPRESSAVG: 2301900 671.669 39.6114 117.088 74.5622 270.054 226.464 89.5232 259.326 -991.73 ENERGY: 2301900 6395.5856 12220.9998 5032.4536 244.4935 -113286.2064 1145.2963 2.6424 0.0000 35266.1287 -52978.6065 308.9799 -88244.7352 -52791.3725 308.4473 -12174.5497 107.1954 456618.9806 -17.6210 -16.6689 SMD 2302000 -25.8152 -2.15501 -17.6284 0 0 -0.94787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2302000 -11674.9 61.6132 299.51 61.6132 -11744 225.05 296.816 231.578 -13291.5 GPRESSURE: 2302000 770.426 -28.1745 238.475 189.013 426.749 -1.94774 268.287 86.9503 -1196.96 PRESSAVG: 2302000 789.032 -4.74797 86.3859 -4.74797 295.995 242.31 94.5056 247.41 -1104.24 GPRESSAVG: 2302000 781.751 8.79828 89.2215 -15.3997 299.88 254.089 96.7254 241.086 -1107.74 TIMING: 2302000 CPU: 53556.9, 0.0231997/step Wall: 53556.9, 0.0231997/step, 23.8312 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2302000 6551.8543 12214.7692 5101.2426 244.9845 -113419.8389 1029.8973 1.9570 0.0000 35304.3306 -52970.8033 309.3146 -88275.1340 -52787.8754 309.5258 -12236.8103 0.0708 455369.7367 -6.4054 -8.7046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2302000 WRITING COORDINATES TO DCD FILE AT STEP 2302000 WRITING COORDINATES TO RESTART FILE AT STEP 2302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2302000 FINISHED WRITING RESTART VELOCITIES SMD 2302100 -24.8954 -1.62152 -17.7539 0 -0 7.70337 PRESSURE: 2302100 -11678.8 269.922 312.7 269.922 -12982.2 453.08 292.636 456.257 -13924.3 GPRESSURE: 2302100 743.581 266.042 -10.5927 309.004 -472.337 423.932 157.112 149.571 -1757.36 PRESSAVG: 2302100 728.24 16.2674 99.4284 16.2674 228.652 196.995 87.6213 202.383 -1001.56 GPRESSAVG: 2302100 731.115 19.9828 84.6719 15.4993 222.73 191.178 86.309 200.032 -1002.6 ENERGY: 2302100 6535.9159 12301.8860 5071.9603 241.3857 -113464.0773 1141.3895 2.3447 0.0000 35218.3636 -52950.8317 308.5614 -88169.1953 -52761.6022 309.9933 -12861.7783 -495.3709 455078.3524 -14.8907 -16.2510 SMD 2302200 -24.7614 -1.15954 -17.6841 0 -0 2.78954 PRESSURE: 2302200 -11821.1 -277.764 235.955 -277.764 -11838.8 384.598 223.643 383.21 -13479.8 GPRESSURE: 2302200 222.444 -37.4305 23.4252 -2.88955 485.503 408.35 319.644 86.7007 -1454.9 PRESSAVG: 2302200 636.208 76.7741 132.666 76.7741 391.701 161.706 115.158 163.962 -1002.77 GPRESSAVG: 2302200 638.113 75.9245 141.461 85.355 389.408 162.408 123.609 162.781 -1006.9 ENERGY: 2302200 6504.7905 12127.6679 5032.2037 261.3232 -112981.9406 928.2666 2.3614 0.0000 35158.1992 -52967.1281 308.0343 -88125.3273 -52778.5577 309.2120 -12379.8950 -248.9855 455331.9392 8.3786 6.8719 SMD 2302300 -24.5539 -0.958489 -17.8144 0 -0 11.7697 PRESSURE: 2302300 -11322.5 -367.145 261.166 -367.145 -11488.3 134.565 248.562 130.032 -12921.1 GPRESSURE: 2302300 600.51 -165.932 -75.5376 -70.9623 555.846 219.53 -96.4576 164.3 -841.319 PRESSAVG: 2302300 686.511 3.0862 110.657 3.0862 403.314 50.4366 99.5602 43.3925 -1058.09 GPRESSAVG: 2302300 686.032 6.1738 114.968 5.13155 416.096 64.6037 93.4912 39.0572 -1062.28 ENERGY: 2302300 6357.3638 12182.2055 5060.6582 250.4694 -113210.2864 1136.3913 1.5919 0.0000 35204.5059 -53017.1004 308.4400 -88221.6063 -52826.6125 309.1420 -11910.6354 105.0122 455567.6071 10.5794 13.2829 SMD 2302400 -24.6777 -1.41434 -17.5744 0 0 -4.97458 PRESSURE: 2302400 -11351.7 -255.552 299.36 -255.552 -11908.6 121.608 298.425 113.583 -13502.8 GPRESSURE: 2302400 722.469 -182.61 134.18 9.6368 283.437 116.92 133.438 75.1955 -1171.79 PRESSAVG: 2302400 599.439 49.6822 71.2184 49.6822 364.276 32.3288 63.9137 22.0369 -1092.09 GPRESSAVG: 2302400 603.067 51.547 68.5431 40.9375 363.31 23.2691 54.9298 31.8068 -1080.04 ENERGY: 2302400 6399.8230 12150.9528 5017.4183 247.9153 -113292.0416 990.1127 1.1664 0.0000 35486.7144 -52997.9388 310.9125 -88484.6532 -52809.1041 309.0520 -12254.3565 -55.2955 456337.3114 -42.7928 -37.8878 SMD 2302500 -25.055 -2.17695 -17.5138 0 0 -9.25611 PRESSURE: 2302500 -11628 92.4928 459.778 92.4928 -12160.6 -163.244 458.574 -168.625 -13646.4 GPRESSURE: 2302500 913.973 233.164 200.651 305.951 420.746 -243.551 200.091 6.23764 -1399.68 PRESSAVG: 2302500 814.474 22.3393 87.346 22.3393 405.522 100.19 83.3341 91.9014 -1148.23 GPRESSAVG: 2302500 818.212 13.5345 90.5638 20.3053 400.628 97.113 93.0175 89.2499 -1150.66 ENERGY: 2302500 6437.0816 12278.6029 5016.8036 244.7154 -113505.6912 1325.0668 0.9875 0.0000 35260.3631 -52942.0702 308.9294 -88202.4333 -52756.0174 309.0775 -12478.3214 -21.6550 456029.7518 23.9221 22.7261 SMD 2302600 -25.2012 -2.42031 -17.527 0 0 -8.40544 PRESSURE: 2302600 -11976.6 -233.28 290.049 -233.28 -11744.2 117.499 295.539 107.345 -12933.6 GPRESSURE: 2302600 519.003 1.15542 249.527 -42.7763 662.749 100.656 96.1181 98.2906 -859.742 PRESSAVG: 2302600 634.043 15.1702 132.526 15.1702 450.254 8.22754 138.663 -1.94351 -1111.8 GPRESSAVG: 2302600 622.775 31.1572 131.957 19.56 459.583 8.7135 138.219 -11.3049 -1118.12 ENERGY: 2302600 6347.8873 12200.6773 5046.4957 253.5234 -113502.1194 1298.6207 1.4878 0.0000 35418.6629 -52934.7643 310.3163 -88353.4271 -52743.6917 309.8103 -12218.1480 107.3367 456473.6600 -9.1671 -11.9192 SMD 2302700 -25.4163 -2.02165 -17.4757 0 0 -12.0382 PRESSURE: 2302700 -11229.1 -371.689 241.921 -371.689 -11572.7 239.465 240.172 229.19 -13339.3 GPRESSURE: 2302700 1085.81 -233.771 136.299 -298.264 592.605 135.611 108.312 153.91 -981.513 PRESSAVG: 2302700 603.374 -29.6268 222.041 -29.6268 447.889 80.4874 222.2 70.0261 -1083.84 GPRESSAVG: 2302700 607.137 -43.537 214.483 -28.5721 439.529 91.5643 208.47 78.6553 -1077.29 ENERGY: 2302700 6449.1779 12206.3726 5013.1075 241.5680 -113453.6860 1294.2605 2.0305 0.0000 35313.9156 -52933.2534 309.3986 -88247.1690 -52750.5750 309.8824 -12047.0293 232.2996 456279.7380 -10.8574 -10.2089 SMD 2302800 -25.5437 -1.28039 -17.7345 0 -0 5.86905 PRESSURE: 2302800 -11942.9 -78.7315 304.385 -78.7315 -11932.1 544.821 322.694 529.023 -13485.2 GPRESSURE: 2302800 434.061 176.797 233.989 -163.706 521.949 259.902 185.347 237.754 -1257.88 PRESSAVG: 2302800 516.355 -8.55669 112.469 -8.55669 533.364 62.0254 118.455 48.5019 -1018.47 GPRESSAVG: 2302800 516.256 1.34995 110.246 -25.9803 537.23 59.6383 131.468 44.2684 -1018.97 ENERGY: 2302800 6479.6916 12280.8070 5056.1583 271.7276 -113374.7947 1315.0706 2.9662 0.0000 34993.9386 -52974.4349 306.5951 -87968.3735 -52792.0631 308.8423 -12453.4184 -100.6240 456890.9609 10.4170 11.5041 SMD 2302900 -24.8159 -1.48166 -18.0485 0 -0 27.6195 PRESSURE: 2302900 -11491.4 83.7432 506.694 83.7432 -12261.7 45.3561 507.599 42.256 -13862.6 GPRESSURE: 2302900 599.156 -91.0479 411.731 -89.9142 48.8847 -90.3132 251.656 -66.4613 -1319.69 PRESSAVG: 2302900 628.376 -61.5592 209.472 -61.5592 477.896 86.8668 212.752 83.5113 -1135.76 GPRESSAVG: 2302900 624.824 -71.7673 220.652 -47.4385 478.777 71.2588 212.134 81.5239 -1144.81 ENERGY: 2302900 6455.8176 12220.1622 5032.7129 252.4699 -113612.8232 1445.9493 2.6401 0.0000 35188.0395 -53015.0319 308.2957 -88203.0713 -52829.1148 308.5727 -12538.5538 -223.8840 456652.6399 -9.8294 -13.7354 SMD 2303000 -24.5529 -1.49118 -18.6713 0 -0 70.8202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2303000 -11885.6 -135.983 307.732 -135.983 -11355.3 4.60171 295.945 4.35958 -13833.7 GPRESSURE: 2303000 459.735 -112.422 329.484 87.3953 700.33 45.4032 106.617 243.488 -1233.36 PRESSAVG: 2303000 686.407 53.5379 226.466 53.5379 615.011 97.4107 223.671 95.6654 -1289.39 GPRESSAVG: 2303000 690.346 55.0069 221.849 48.9549 604.624 107.847 218.699 98.5429 -1284.68 TIMING: 2303000 CPU: 53580.1, 0.0231525/step Wall: 53580.1, 0.0231525/step, 23.7764 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2303000 6446.8432 12203.0647 5087.6969 248.4514 -113669.6935 1320.6456 1.3936 0.0000 35308.1940 -53053.4042 309.3484 -88361.5982 -52862.6964 308.6751 -12358.1975 -24.4328 456647.5517 4.0102 3.4293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2303000 WRITING COORDINATES TO DCD FILE AT STEP 2303000 WRITING COORDINATES TO RESTART FILE AT STEP 2303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2303000 FINISHED WRITING RESTART VELOCITIES SMD 2303100 -24.4802 -1.35711 -19.2597 0 -0 111.635 PRESSURE: 2303100 -12013.3 342.3 436.986 342.3 -12144 -370.837 423.922 -375.88 -13626.7 GPRESSURE: 2303100 288.838 114.751 274.623 116.711 -54.7617 -135.524 212.687 -174.128 -1416.54 PRESSAVG: 2303100 652.454 79.0206 209.735 79.0206 496.764 131.138 195.927 128.15 -1252.03 GPRESSAVG: 2303100 648.398 82.9756 221.801 77.6373 501.797 137.87 197.177 130.252 -1244.57 ENERGY: 2303100 6436.8537 12280.5864 5017.8996 248.4339 -113371.5419 1253.4616 0.5049 0.0000 35067.6706 -53066.1312 307.2411 -88133.8018 -52884.4517 309.2578 -12594.6608 -394.1556 456630.6354 -34.2697 -31.4588 SMD 2303200 -24.3615 -1.42402 -19.5447 0 -0 131.363 PRESSURE: 2303200 -11042.5 242.94 497.258 242.94 -10960.2 -38.8579 486.618 -42.6343 -12376.5 GPRESSURE: 2303200 1122.4 142.286 399.567 94.0292 1086.4 12.2039 179.793 60.1131 -651.558 PRESSAVG: 2303200 642.409 144.798 190.137 144.798 420.157 112.897 178.524 110.103 -1094.87 GPRESSAVG: 2303200 636.008 141.985 181.42 146.362 419.697 106.872 173.172 109.117 -1100.67 ENERGY: 2303200 6418.3685 12258.6038 5005.7288 253.3713 -113173.3121 1195.7958 1.0065 0.0000 35110.1906 -52930.2466 307.6137 -88040.4372 -52744.4728 308.7021 -11459.7556 519.0804 455923.3724 -10.7670 -14.9888 SMD 2303300 -24.3928 -1.29904 -19.6022 0 -0 135.292 PRESSURE: 2303300 -11819.2 167.323 -40.3884 167.323 -11934 349.428 -42.8883 346.506 -13584 GPRESSURE: 2303300 311.272 -99.3251 70.7027 6.95269 60.6197 299.211 -50.8134 331.583 -1375.53 PRESSAVG: 2303300 687.575 -32.7914 267.7 -32.7914 491.836 121.068 258.434 117.614 -1211.95 GPRESSAVG: 2303300 690.639 -35.2766 257.23 -22.178 497.563 117.078 274.774 121.554 -1214.07 ENERGY: 2303300 6568.1451 12227.5798 5060.4090 241.9944 -113476.2220 1262.7234 0.8254 0.0000 35233.4701 -52881.0747 308.6938 -88114.5448 -52694.2477 309.7291 -12445.7392 -334.5463 456154.7319 -10.8467 -8.6233 SMD 2303400 -24.499 -1.85728 -19.1784 0 -0 105.772 PRESSURE: 2303400 -11210.6 -134.55 315.984 -134.55 -11140.1 -23.2962 318.373 -31.7712 -13090.6 GPRESSURE: 2303400 777.661 -115.828 268.188 -213.24 712.662 91.9668 91.8296 116.756 -923.498 PRESSAVG: 2303400 612.11 -38.0214 243.952 -38.0214 557.053 177.154 246.201 168.05 -1195.25 GPRESSAVG: 2303400 622.864 -20.2383 255.346 -40.6862 550.286 172.02 232.699 169.603 -1190.45 ENERGY: 2303400 6416.4067 12226.0473 5039.2740 250.1379 -113520.5124 1329.3795 1.6414 0.0000 35254.9902 -53002.6354 308.8823 -88257.6256 -52806.7381 309.8865 -11813.7567 188.9415 456170.6597 -8.6941 -5.7661 SMD 2303500 -24.5906 -1.92293 -18.5618 0 -0 62.8647 PRESSURE: 2303500 -11080.9 -247.09 162.02 -247.09 -11160.6 75.0656 169.239 62.4407 -13050.9 GPRESSURE: 2303500 1054.09 -215.722 184.703 -92.5903 1007.31 167.805 265.094 86.2524 -904.762 PRESSAVG: 2303500 708.011 -134.978 238.514 -134.978 670.953 76.6979 243.18 66.5525 -1313.78 GPRESSAVG: 2303500 698.95 -143.687 237.51 -143.289 678.311 81.8286 241.039 64.1711 -1309.79 ENERGY: 2303500 6432.3686 12160.5283 5059.4035 245.0930 -113875.1301 1738.7690 2.0057 0.0000 35243.4182 -52993.5438 308.7809 -88236.9621 -52802.2958 308.9542 -11764.1416 385.5454 455853.0311 21.7278 22.4888 SMD 2303600 -24.541 -1.39614 -18.0705 0 -0 28.6633 PRESSURE: 2303600 -11667.9 -310.627 581.941 -310.627 -11896.6 -303.612 592.572 -312.584 -13466.1 GPRESSURE: 2303600 312.459 -107.938 457.523 -251.783 402.908 -299.418 396.74 -114.824 -993.384 PRESSAVG: 2303600 590.222 37.3705 273.28 37.3705 535.283 120.513 285.274 109.243 -1163.26 GPRESSAVG: 2303600 588.02 26.0819 268.821 38.017 536.613 110.302 284.07 117.513 -1165.45 ENERGY: 2303600 6383.2684 12237.5642 5020.4827 252.6237 -113407.3238 1312.4947 1.7927 0.0000 35238.1168 -52960.9806 308.7345 -88199.0974 -52771.1172 309.2144 -12343.5254 -92.6721 455772.3628 -12.5841 -13.6071 SMD 2303700 -24.7678 -1.55438 -17.6289 0 0 -2.08908 PRESSURE: 2303700 -10796.7 -362.898 408.455 -362.898 -11428.7 103.411 415.963 88.0901 -12971.4 GPRESSURE: 2303700 1222.54 -151.343 250.66 -255.585 1045.29 0.731558 233.762 32.2699 -431.076 PRESSAVG: 2303700 658.05 -106.911 226.846 -106.911 501.222 90.3232 237.112 77.7261 -1164.36 GPRESSAVG: 2303700 663.207 -100.884 226.235 -103.499 491.975 101.397 235.494 80.5282 -1165.03 ENERGY: 2303700 6372.1270 12202.2241 5050.3426 237.2824 -113786.7100 1472.1439 1.6196 0.0000 35465.5211 -52985.4494 310.7268 -88450.9705 -52788.4713 310.4103 -11732.2505 612.2512 454311.0982 -1.6951 -3.2818 SMD 2303800 -25.0297 -1.62429 -17.6516 0 0 -0.583187 PRESSURE: 2303800 -11898.4 -272.309 155.039 -272.309 -12382.4 -338.956 161.649 -349.293 -14293.3 GPRESSURE: 2303800 235.632 -140.553 -32.0372 -241.429 167.021 -53.5761 215.826 -170.312 -1743.57 PRESSAVG: 2303800 691.722 -156.373 245.265 -156.373 547.021 55.6448 251.245 44.7981 -1179.09 GPRESSAVG: 2303800 689.283 -171.088 240.017 -150.431 553.191 54.5567 251.127 40.6344 -1177.01 ENERGY: 2303800 6485.2489 12235.0348 5022.4076 249.9101 -113377.0448 1080.4991 1.4106 0.0000 35331.3118 -52971.2219 309.5510 -88302.5338 -52785.8083 310.1147 -12858.0120 -446.9725 455357.6894 19.8842 21.8211 SMD 2303900 -25.5954 -1.88847 -18.13 0 -0 32.5888 PRESSURE: 2303900 -11518 -106.293 298.794 -106.293 -12391.1 -153.992 298.975 -164.18 -14384.2 GPRESSURE: 2303900 681.865 -176.114 329.148 -245.968 159.518 -17.3199 557.925 -7.25627 -1831.04 PRESSAVG: 2303900 700.79 -142.5 288.348 -142.5 444.278 -6.35081 292.98 -18.7356 -1213.98 GPRESSAVG: 2303900 703.391 -130.106 290.299 -146.119 444.424 -3.61397 302.303 -24.8712 -1215.11 ENERGY: 2303900 6504.1695 12209.8753 5080.7616 237.9715 -113325.2768 972.3170 1.2365 0.0000 35400.9848 -52917.9606 310.1614 -88318.9454 -52720.5562 309.4564 -12764.4199 -329.8843 455039.3926 -22.9718 -22.4325 SMD 2304000 -26.0599 -2.30947 -18.6158 0 -0 66.272 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2304000 -10865.6 -315.241 346.616 -315.241 -11187.1 -352.36 377.849 -374.845 -13180.5 GPRESSURE: 2304000 986.633 -274.582 244.126 -179.336 867.119 -63.7621 393.55 -137.019 -919.694 PRESSAVG: 2304000 702.441 -134.748 272.039 -134.748 516.483 25.5473 280.919 11.6411 -1199.85 GPRESSAVG: 2304000 709.005 -141.284 271.386 -139.294 508.397 24.1784 280.663 11.5462 -1200.19 TIMING: 2304000 CPU: 53603.3, 0.0232106/step Wall: 53603.3, 0.0232106/step, 23.8295 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2304000 6436.8268 12376.0025 5021.8932 251.3326 -113408.8421 1208.5493 2.0969 0.0000 35107.2319 -53004.9090 307.5877 -88112.1409 -52807.7020 309.5845 -11744.4175 311.3523 454611.2481 6.3568 5.7388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2304000 WRITING COORDINATES TO DCD FILE AT STEP 2304000 WRITING COORDINATES TO RESTART FILE AT STEP 2304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2304000 FINISHED WRITING RESTART VELOCITIES SMD 2304100 -25.4084 -2.17698 -18.3903 0 -0 50.5334 PRESSURE: 2304100 -11061 -372.515 119.975 -372.515 -12060.3 -97.0902 127.673 -106.085 -13480.9 GPRESSURE: 2304100 870.283 -251.54 -20.4425 -282.722 459.032 -230.553 104.104 -229.62 -1333.47 PRESSAVG: 2304100 698.539 -77.9628 171.319 -77.9628 478.088 58.9797 177.658 47.7103 -1167.66 GPRESSAVG: 2304100 693.427 -74.1682 173.04 -68.2809 479.948 57.1561 179.984 44.9263 -1162.87 ENERGY: 2304100 6442.9338 12287.0155 5059.7419 247.4762 -113473.6055 1157.0084 2.8057 0.0000 35228.2101 -53048.4139 308.6477 -88276.6240 -52861.3180 308.7552 -12200.7340 -1.3858 454089.7532 2.9903 3.5000 SMD 2304200 -24.7724 -2.27731 -17.6449 0 0 -1.32655 PRESSURE: 2304200 -11565.4 -203.88 378.588 -203.88 -12469.2 16.119 387.336 5.42209 -13564.3 GPRESSURE: 2304200 723.598 -137.357 202.186 -299.482 127.708 -101.97 167.736 -141.584 -1391.39 PRESSAVG: 2304200 862.421 -97.3977 85.8589 -97.3977 401.275 -16.9702 95.7439 -32.4519 -1180.97 GPRESSAVG: 2304200 863.22 -93.3214 90.3538 -106.108 413.783 -17.1762 88.9656 -26.8431 -1183.37 ENERGY: 2304200 6573.5212 12326.9346 5036.5904 240.5845 -113542.0590 1158.3808 2.3493 0.0000 35074.5573 -53129.1409 307.3015 -88203.6982 -52944.2295 309.0338 -12532.9653 -180.0269 454188.7253 27.5753 31.2116 LDB: ============= START OF LOAD BALANCING ============== 53652.3 LDB: ============== END OF LOAD BALANCING =============== 53652.3 SMD 2304300 -24.4728 -1.74149 -17.1373 0 0 -36.6617 PRESSURE: 2304300 -12145.2 -106.405 45.1372 -106.405 -12426.4 -94.3823 41.4842 -111.21 -12929.1 GPRESSURE: 2304300 455.362 -281.017 22.2369 -56.9872 136.546 -100.978 -133.214 -253.36 -758.49 PRESSAVG: 2304300 690.251 -161.371 44.4772 -161.371 382.449 -80.2416 48.1728 -93.9118 -1080.56 GPRESSAVG: 2304300 689.57 -157.2 49.9553 -161.109 371.86 -81.3206 50.0216 -84.6486 -1079.75 ENERGY: 2304300 6453.6246 12091.6353 5067.7925 238.4726 -113319.1468 1114.6900 1.9434 0.0000 35292.3646 -53058.6238 309.2097 -88350.9884 -52875.4670 309.2401 -12500.2529 -55.5277 454494.9066 -2.6184 -6.1078 LDB: ============= START OF LOAD BALANCING ============== 53654.6 LDB: TIME 53654.6 LOAD: AVG 1.54805 MAX 1.61083 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26175 LDB: TIME 53654.6 LOAD: AVG 1.54805 MAX 1.61083 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26175 LDB: ============== END OF LOAD BALANCING =============== 53654.6 SMD 2304400 -24.4311 -1.40937 -17.217 0 0 -31.1953 PRESSURE: 2304400 -11643.4 -113.436 257.489 -113.436 -11680 -51.825 244.377 -55.8355 -13179 GPRESSURE: 2304400 805.511 -201.91 222.439 -79.1994 569.387 -65.4621 183.65 -138.195 -970.332 PRESSAVG: 2304400 751.298 -104.442 95.3121 -104.442 398.074 68.6548 85.838 59.4833 -1162.31 GPRESSAVG: 2304400 747.5 -119.379 89.757 -96.9248 399.058 70.1353 89.1572 43.7726 -1169.55 ENERGY: 2304400 6512.8071 12177.8890 5079.0794 248.4723 -113382.8429 1263.9320 1.1851 0.0000 35063.1629 -53036.3152 307.2016 -88099.4781 -52855.3164 309.0962 -12167.4713 134.8554 455192.1204 -4.3115 -7.6652 SMD 2304500 -24.6038 -1.78304 -17.6985 0 -0 2.1906 PRESSURE: 2304500 -11196.4 -131.013 458.249 -131.013 -11550.5 67.1785 448.767 60.3741 -12661.4 GPRESSURE: 2304500 1085.92 -252.448 246.283 -333.927 568.267 39.1873 223.156 46.9584 -510.926 PRESSAVG: 2304500 680.657 -103.242 206.705 -103.242 376.208 38.1301 195.479 31.322 -1146.36 GPRESSAVG: 2304500 681.22 -90.543 199.245 -115.973 375.068 42.9417 199.479 40.7424 -1138.29 ENERGY: 2304500 6333.5084 12328.6182 4990.2906 267.6023 -113585.3370 1260.9494 0.9064 0.0000 35290.8364 -53112.6253 309.1964 -88403.4617 -52917.5707 308.9078 -11802.7793 381.0861 454572.8818 -29.8316 -27.3328 SMD 2304600 -24.5767 -1.96136 -17.8328 0 -0 11.4498 PRESSURE: 2304600 -11409.5 -353.573 177.847 -353.573 -11363 -378.001 168.858 -391.191 -13148.3 GPRESSURE: 2304600 807.331 -24.4164 230.186 -133.745 641.816 -179.086 21.3231 -114.239 -1046.55 PRESSAVG: 2304600 718.405 -179.192 116.638 -179.192 471.016 100.822 106.031 94.9145 -1157.49 GPRESSAVG: 2304600 711.488 -175.663 125.158 -172.334 473.672 99.901 103.333 96.5489 -1153.04 ENERGY: 2304600 6389.0101 12262.5496 5029.9671 243.2254 -113398.8475 1165.9595 1.0923 0.0000 35217.5828 -53089.4607 308.5546 -88307.0435 -52904.2590 309.1372 -11973.6069 134.1972 454349.7916 10.6426 10.7083 SMD 2304700 -24.462 -1.97956 -17.5556 0 0 -7.87711 PRESSURE: 2304700 -11752.2 -347.121 -190.553 -347.121 -12262.8 -0.766692 -191.473 -10.5587 -14055.9 GPRESSURE: 2304700 240.629 -146.429 -11.0139 11.826 -268.745 20.8956 -99.0205 -104.809 -2060.28 PRESSAVG: 2304700 866.947 -73.522 136.31 -73.522 424.245 111.64 130.174 98.0787 -1236.8 GPRESSAVG: 2304700 875.488 -85.8669 136.743 -76.4638 424.907 104.982 124.982 91.2451 -1242.64 ENERGY: 2304700 6537.0362 12306.3381 5049.8936 234.4202 -113318.6335 927.3473 1.5640 0.0000 35211.7003 -53050.3338 308.5030 -88262.0341 -52859.7172 309.2980 -12690.2717 -696.1316 455524.4515 18.1289 19.2512 SMD 2304800 -24.2304 -1.82666 -17.347 0 0 -22.4384 PRESSURE: 2304800 -11499.5 -126.37 209.399 -126.37 -11082.2 -277.975 202.159 -284.19 -12886.2 GPRESSURE: 2304800 865.148 -8.88232 148.694 -86.7238 927.924 -110.835 204.246 -179.34 -764.614 PRESSAVG: 2304800 670.477 -134.83 127.087 -134.83 504.661 -44.9935 123.216 -56.3017 -1238.94 GPRESSAVG: 2304800 681.019 -133.877 127.087 -128.256 505.042 -40.285 119.485 -54.2254 -1239.38 ENERGY: 2304800 6449.0954 12287.7578 5079.4077 255.6405 -113737.8711 1428.0268 2.2154 0.0000 35135.8609 -53099.8666 307.8386 -88235.7275 -52909.8647 309.2913 -11822.6437 342.8195 454255.9034 -21.2672 -17.7744 SMD 2304900 -24.2883 -1.78578 -17.2226 0 0 -31.1517 PRESSURE: 2304900 -11715.4 -178.771 427.917 -178.771 -11313.8 -260.767 426.609 -263.299 -13253.8 GPRESSURE: 2304900 602.532 13.8301 342.173 -171.848 500.198 -158.069 105.889 -100.985 -1107.42 PRESSAVG: 2304900 766.95 -94.2934 100.314 -94.2934 408.318 -43.1572 93.3987 -45.5678 -1230.09 GPRESSAVG: 2304900 761.289 -89.4981 94.1083 -91.8455 409.578 -41.6288 95.556 -52.9276 -1221.25 ENERGY: 2304900 6446.6530 12267.9240 5111.7345 245.9957 -113309.5927 1016.3215 1.7722 0.0000 35120.5506 -53098.6414 307.7044 -88219.1919 -52914.1070 308.6528 -12094.3021 -1.5625 454703.8723 -18.2735 -16.7928 SMD 2305000 -24.5915 -2.03417 -17.4101 0 0 -18.198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2305000 -12190.6 -162.53 -99.8475 -162.53 -12168.1 191.612 -103.396 189.117 -13548.9 GPRESSURE: 2305000 456.489 -313.075 -184.742 -57.4746 262.609 406.31 63.6655 186.257 -1390.92 PRESSAVG: 2305000 709.582 -60.0696 23.2615 -60.0696 389.971 81.4585 20.0312 82.1396 -1232.85 GPRESSAVG: 2305000 708.443 -59.1127 23.399 -62.6204 395.608 77.1881 22.9955 85.6738 -1242.38 TIMING: 2305000 CPU: 53626.4, 0.0231586/step Wall: 53626.4, 0.0231586/step, 23.7698 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2305000 6377.0066 12181.3351 5048.9621 261.0796 -113361.4941 1010.2925 2.0582 0.0000 35332.7093 -53148.0507 309.5632 -88480.7600 -52956.1129 309.1913 -12635.8960 -223.9404 455054.4552 -44.4319 -46.1107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2305000 WRITING COORDINATES TO DCD FILE AT STEP 2305000 WRITING COORDINATES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART VELOCITIES SMD 2305100 -24.9818 -2.15712 -17.7166 0 -0 3.02681 PRESSURE: 2305100 -11435.8 -69.3328 -161.329 -69.3328 -12020.8 276.243 -161.019 265.749 -13391.5 GPRESSURE: 2305100 1040.71 -142.709 -15.0852 -30.7423 629.502 116.38 2.00017 414.316 -841.637 PRESSAVG: 2305100 810.488 -16.9685 -7.87382 -16.9685 452.144 75.0118 -10.8623 68.9641 -1259.76 GPRESSAVG: 2305100 811.222 -14.9598 9.08036 -28.7078 446.84 72.8889 -4.25268 67.7791 -1252.78 ENERGY: 2305100 6458.0164 12179.6946 5044.9791 250.7600 -113653.7062 1356.6732 1.9619 0.0000 35247.8769 -53113.7442 308.8200 -88361.6211 -52931.7563 309.8584 -12282.7098 276.1908 454124.8569 0.9569 1.7597 SMD 2305200 -25.3069 -2.31545 -17.8207 0 -0 10.1955 PRESSURE: 2305200 -12102.6 202.24 -38.9596 202.24 -11862.9 -159.642 -32.7358 -167.638 -13608.8 GPRESSURE: 2305200 370.308 151.187 -26.7848 99.6051 784.495 64.0705 111.16 103.15 -1106.64 PRESSAVG: 2305200 723.913 -12.9957 141.322 -12.9957 450.602 130.5 142.482 120.725 -1120.62 GPRESSAVG: 2305200 722.838 -7.17725 124.869 -8.22183 441.737 135.546 140.106 111.678 -1128.73 ENERGY: 2305200 6358.3277 12256.2711 5062.6032 264.6806 -113590.0422 1268.8558 2.3045 0.0000 35257.2514 -53119.7479 308.9021 -88376.9992 -52930.1937 308.4407 -12524.7842 16.0545 454210.5185 17.9646 11.9480 SMD 2305300 -25.4015 -2.16355 -17.4468 0 0 -15.8526 PRESSURE: 2305300 -11236.9 244.574 200.894 244.574 -11936.8 58.5793 197.058 46.0327 -13110.2 GPRESSURE: 2305300 988.492 -85.2997 141.147 54.1581 786.504 140.214 447.835 -6.49264 -724.467 PRESSAVG: 2305300 829.866 12.4017 86.5569 12.4017 478.302 85.0852 87.6622 75.7488 -1276.42 GPRESSAVG: 2305300 823.425 -2.30245 90.7058 10.9328 482.69 86.8113 83.4239 81.4777 -1278.12 ENERGY: 2305300 6312.8870 12190.8880 5066.3827 252.5899 -113155.2338 1037.9024 4.0155 0.0000 35273.9189 -53016.6494 309.0481 -88290.5682 -52830.3541 308.4189 -12094.6526 350.1762 454756.3877 10.5829 9.3300 SMD 2305400 -25.6461 -1.84378 -17.0068 0 0 -46.4975 PRESSURE: 2305400 -10824.9 -86.7694 38.4205 -86.7694 -11626.8 277.031 47.5323 253.822 -13095 GPRESSURE: 2305400 1164.56 -64.2825 -133.776 -64.9631 567.887 111.815 -4.23742 213.031 -1004.64 PRESSAVG: 2305400 665.075 16.3831 52.2788 16.3831 552.157 187.129 53.5983 170.072 -1195.2 GPRESSAVG: 2305400 664.226 26.0852 50.9947 16.2791 536.678 185.668 54.8986 175.791 -1197.96 ENERGY: 2305400 6387.1084 12229.8668 5090.1852 251.9848 -113318.5836 1169.2591 3.6738 0.0000 35164.6144 -53021.8911 308.0905 -88186.5055 -52836.6266 308.4146 -11848.9122 242.6043 455499.3863 7.3449 0.9809 SMD 2305500 -25.1751 -1.8794 -16.8822 0 0 -55.2242 PRESSURE: 2305500 -11496.5 94.3869 191.361 94.3869 -11526.2 0.209092 180.545 -9.20379 -13526.2 GPRESSURE: 2305500 220.031 114.363 103.623 293.964 492.135 105.145 25.8589 74.4876 -1344.68 PRESSAVG: 2305500 823.647 43.4708 99.3435 43.4708 404.422 67.9321 99.7225 54.1728 -1175.54 GPRESSAVG: 2305500 824.226 46.2987 101.037 52.5222 408.625 62.5707 108.354 50.9702 -1173.34 ENERGY: 2305500 6474.0114 12172.1574 5042.2158 243.9434 -113391.2163 1131.1089 3.3649 0.0000 35279.5108 -53044.9038 309.0971 -88324.4145 -52862.4318 308.9033 -12182.9711 -210.8378 455824.2486 17.5084 19.8366 SMD 2305600 -25.1925 -2.10479 -16.8585 0 0 -56.9364 PRESSURE: 2305600 -10532.5 99.7873 89.2044 99.7873 -11450.4 238.838 81.1006 240.875 -13362.9 GPRESSURE: 2305600 790.158 120.741 104.576 -11.7062 405.558 155.723 -38.8099 208.413 -1522.47 PRESSAVG: 2305600 802.678 25.3686 68.3924 25.3686 406.273 136.968 56.0835 129.245 -1229.66 GPRESSAVG: 2305600 811.218 19.4421 68.1397 13.3911 411.64 135.924 48.0824 132.958 -1223.54 ENERGY: 2305600 6308.1815 12209.9120 5108.0075 259.9377 -113179.1058 954.0275 2.6540 0.0000 35215.3855 -53121.0002 308.5353 -88336.3857 -52927.8244 309.1372 -11781.9216 -108.9184 455255.7325 -6.9043 -0.2279 SMD 2305700 -25.5776 -1.49419 -16.7326 0 0 -65.7524 PRESSURE: 2305700 -10935.7 -99.6702 -556.463 -99.6702 -11896 -102.26 -540.552 -116.322 -12703.6 GPRESSURE: 2305700 893.839 -192.173 -284.441 -168.327 454.807 -144.672 -159.963 -202.785 -690.238 PRESSAVG: 2305700 799.275 25.7078 101.021 25.7078 311.055 42.3846 97.2745 36.2765 -1141.09 GPRESSAVG: 2305700 807.22 19.923 103.868 21.2827 323.211 35.3615 95.519 40.1069 -1143.02 ENERGY: 2305700 6409.8909 12095.8655 5088.2260 257.8288 -113623.7686 1373.0201 2.9039 0.0000 35219.6751 -53176.3584 308.5729 -88396.0335 -52991.0060 308.9288 -11845.1308 219.4694 454675.5101 -10.2526 -4.1949 SMD 2305800 -25.5555 -1.6528 -16.9707 0 0 -49.2832 PRESSURE: 2305800 -11375.7 -30.7336 1.19506 -30.7336 -11863.9 39.1034 5.17633 46.6924 -13548.2 GPRESSURE: 2305800 918.264 136.735 229.627 159.648 323.708 -55.8994 342.336 28.2641 -1161.97 PRESSAVG: 2305800 758.066 -40.0218 70.1734 -40.0218 247.435 -65.1655 69.8137 -58.0104 -1057.05 GPRESSAVG: 2305800 756.483 -36.3198 68.3896 -31.5284 252.517 -53.6614 70.5137 -58.2934 -1061.11 ENERGY: 2305800 6403.5771 12291.3890 5056.2074 274.5459 -113416.8065 1009.9741 4.0272 0.0000 35208.8324 -53168.2532 308.4779 -88377.0856 -52980.0174 308.6719 -12262.5814 26.6678 455193.5848 -17.1838 -17.3696 SMD 2305900 -25.6233 -1.74141 -17.2886 0 0 -27.2636 PRESSURE: 2305900 -12355.3 -248.9 -238.281 -248.9 -12215.2 -54.0092 -234.915 -59.4937 -13864 GPRESSURE: 2305900 308.54 -369.722 -135.722 -373.886 205.931 -216.185 51.9839 -92.7689 -1336.09 PRESSAVG: 2305900 715.362 -48.8678 55.1834 -48.8678 430.689 31.0373 56.2561 33.3353 -1071.6 GPRESSAVG: 2305900 708.874 -46.8851 60.5546 -49.9524 425.46 35.3078 57.3232 23.3574 -1062.96 ENERGY: 2305900 6433.9462 12091.9139 5046.0012 233.0322 -113301.3242 1033.6533 3.3354 0.0000 35330.3520 -53129.0900 309.5426 -88459.4420 -52934.1991 309.1407 -12811.5081 -273.8744 454611.3388 24.8182 23.7928 SMD 2306000 -25.453 -1.85329 -17.4758 0 0 -14.328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2306000 -11734.9 -197.502 44.9439 -197.502 -11918.4 86.4841 29.4244 85.0725 -13618.3 GPRESSURE: 2306000 959.833 -177.893 62.9835 -202.728 640.509 -39.2222 204.803 -6.72402 -1306.64 PRESSAVG: 2306000 752.916 -44.8031 -48.7735 -44.8031 381.945 -38.395 -57.1856 -41.7682 -1139.87 GPRESSAVG: 2306000 754.777 -56.4682 -57.3548 -48.0759 379.19 -40.3719 -56.2256 -36.5582 -1144.09 TIMING: 2306000 CPU: 53649.7, 0.0232993/step Wall: 53649.7, 0.0232993/step, 23.9076 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2306000 6369.1499 12171.6300 5025.3414 252.3302 -113689.7042 1393.1229 2.3690 0.0000 35309.7347 -53166.0261 309.3619 -88475.7608 -52978.3398 309.1612 -12423.8484 97.8997 455156.9998 -1.6706 -3.3738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2306000 WRITING COORDINATES TO DCD FILE AT STEP 2306000 WRITING COORDINATES TO RESTART FILE AT STEP 2306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2306000 FINISHED WRITING RESTART VELOCITIES SMD 2306100 -25.5611 -2.16832 -17.6076 0 0 -5.24179 PRESSURE: 2306100 -11882.8 -105.577 -318.511 -105.577 -12081.2 11.485 -327.489 1.61601 -13653.5 GPRESSURE: 2306100 660.532 -310.414 -117.448 -156.441 154.463 -75.9808 -158.256 9.09473 -1219.94 PRESSAVG: 2306100 677.106 -21.6204 46.351 -21.6204 507.436 3.05907 32.2559 -2.40716 -1213.79 GPRESSAVG: 2306100 670.641 -10.0824 46.9217 -21.6064 497.896 -4.0395 28.9509 8.51924 -1216.28 ENERGY: 2306100 6396.0568 12200.5579 5009.4612 237.8472 -113285.7576 1105.4515 1.1257 0.0000 35053.5483 -53281.7089 307.1174 -88335.2572 -53100.4137 308.5791 -12539.1574 -134.9815 455863.3870 -9.7483 -15.9158 SMD 2306200 -25.4466 -1.99881 -17.5615 0 0 -8.50784 PRESSURE: 2306200 -11409.7 85.2393 60.1915 85.2393 -11566.9 310.592 46.0299 308.717 -13740.5 GPRESSURE: 2306200 901.395 -34.292 85.3475 74.6935 317.877 95.0513 6.66904 291.776 -1578.44 PRESSAVG: 2306200 781.007 13.7444 -11.6991 13.7444 419.139 82.5992 -24.1057 76.4576 -1186.75 GPRESSAVG: 2306200 777.64 -6.401 -6.22471 22.2594 425.831 89.958 -25.6582 72.1626 -1182.65 ENERGY: 2306200 6360.9036 12178.6389 5053.5613 242.4819 -113327.6817 1173.7475 1.7461 0.0000 34979.2554 -53337.3470 306.4665 -88316.6024 -53151.8171 308.1615 -12239.0576 -119.7218 455839.1934 4.4645 6.9405 SMD 2306300 -25.1792 -1.50283 -17.1426 0 0 -37.684 PRESSURE: 2306300 -11442.2 51.8038 -303.839 51.8038 -11513 152.839 -310.211 137.62 -13714.5 GPRESSURE: 2306300 528.328 51.3719 -110.341 -72.6374 439.678 256.099 -156.478 156.928 -1257.04 PRESSAVG: 2306300 807.121 -43.3665 0.623952 -43.3665 393.809 -84.0572 -9.77594 -94.7633 -1161.01 GPRESSAVG: 2306300 808.054 -20.2084 -9.15987 -49.0132 392.08 -78.5243 -7.08284 -105.099 -1155.68 ENERGY: 2306300 6417.7091 12198.9480 5014.1349 249.2700 -113207.4983 985.6953 1.6419 0.0000 34996.6481 -53343.4510 306.6189 -88340.0991 -53163.2236 307.4762 -12223.2360 -96.3462 455994.4790 13.3071 14.8171 SMD 2306400 -25.0485 -1.2263 -16.9517 0 0 -51.0177 PRESSURE: 2306400 -11219.8 111.02 -253.471 111.02 -11511.3 204.043 -262.448 203.013 -13715 GPRESSURE: 2306400 968.533 -114.673 -73.9007 -60.779 693.291 -12.1147 -101.173 198.559 -1373.73 PRESSAVG: 2306400 872.555 54.7121 51.6532 54.7121 433.25 46.7621 43.2747 38.0364 -1281.78 GPRESSAVG: 2306400 880.816 53.354 53.1114 56.8929 436.544 43.5386 35.6116 49.3787 -1285.4 ENERGY: 2306400 6416.0658 12152.0869 5030.4639 255.2045 -113385.5085 1101.2271 1.6976 0.0000 35060.4402 -53368.3224 307.1778 -88428.7626 -53182.3154 307.2608 -12148.6922 96.0308 456099.4910 8.0065 10.6520 SMD 2306500 -25.1041 -1.06578 -16.5765 0 0 -77.156 PRESSURE: 2306500 -11795.4 -103.44 187.117 -103.44 -12039.8 438.852 193.718 428.152 -13395.2 GPRESSURE: 2306500 506.49 13.9839 322.079 -31.1683 219.922 302.151 258.584 229.658 -1210.05 PRESSAVG: 2306500 711.607 -81.5817 43.9792 -81.5817 522.172 229.187 40.7007 224.802 -1198.67 GPRESSAVG: 2306500 706.334 -75.6965 45.117 -68.1058 523.646 222.896 52.3726 218.2 -1197.87 ENERGY: 2306500 6553.6188 12078.5898 4993.6718 258.5687 -113295.9809 991.0937 1.7902 0.0000 35147.0080 -53271.6399 307.9362 -88418.6478 -53082.7044 307.7610 -12410.1217 -161.2142 457001.9415 11.7021 10.7046 SMD 2306600 -25.1407 -1.21004 -16.7134 0 0 -67.7172 PRESSURE: 2306600 -11753.8 -153.398 -31.6332 -153.398 -11989.3 237.694 -38.7853 222.909 -13314.1 GPRESSURE: 2306600 777.292 -36.9478 54.2274 -95.8565 614.94 -47.295 -98.4808 33.8991 -1095.38 PRESSAVG: 2306600 777.879 110.363 -75.2951 110.363 433.532 17.8571 -81.2115 1.86017 -1190.13 GPRESSAVG: 2306600 786.423 103.338 -70.2509 97.8454 430.07 9.22129 -82.8719 14.9227 -1196.77 ENERGY: 2306600 6414.8682 12224.6210 4995.8555 252.7275 -113420.7933 1168.1562 2.8716 0.0000 35129.8221 -53231.8712 307.7857 -88361.6933 -53049.9385 307.8636 -12352.3935 98.9502 456775.6370 7.0936 6.5732 SMD 2306700 -25.3604 -1.74087 -17.0425 0 0 -44.916 PRESSURE: 2306700 -12135 63.0605 40.6138 63.0605 -12082.8 246.465 46.8901 233.121 -13721.7 GPRESSURE: 2306700 441.185 9.7423 205.055 66.0276 216.37 15.9336 150.645 87.4962 -1651.29 PRESSAVG: 2306700 696.212 16.8831 101.139 16.8831 542.6 127.536 104.389 113.747 -1230.94 GPRESSAVG: 2306700 693.707 19.9407 97.8064 16.5664 540.06 141.768 105.249 97.2071 -1231.33 ENERGY: 2306700 6483.9935 12223.0420 5059.1365 269.8480 -113364.1853 1085.7790 4.2917 0.0000 35097.5420 -53140.5526 307.5028 -88238.0946 -52957.4220 307.8798 -12646.5039 -331.2454 457107.5807 2.6234 0.8137 SMD 2306800 -25.4805 -2.00813 -17.1529 0 0 -37.3145 PRESSURE: 2306800 -11382.4 70.3476 120.4 70.3476 -11917.1 -21.7823 123.338 -38.5298 -13420.7 GPRESSURE: 2306800 1010.15 21.4521 178.813 157.972 262.733 62.2758 244.425 -128.334 -1340.8 PRESSAVG: 2306800 710.151 -5.09789 -46.019 -5.09789 427.695 89.9662 -40.0886 77.9471 -1161.1 GPRESSAVG: 2306800 699.329 -7.56189 -51.7354 1.90235 429.045 86.4241 -43.5655 90.0615 -1158.24 ENERGY: 2306800 6488.3459 12199.7541 5080.7614 255.4141 -113483.7824 1299.5010 2.9756 0.0000 35011.4239 -53145.6065 306.7483 -88157.0304 -52961.6772 308.2405 -12240.0442 -22.6368 455999.9945 -7.7496 -9.9551 SMD 2306900 -25.1788 -1.85695 -17.2858 0 0 -28.1562 PRESSURE: 2306900 -11366.8 105.561 179.626 105.561 -11873.8 -47.2738 170.951 -65.5009 -13212.4 GPRESSURE: 2306900 914.964 378.118 33.3875 210.744 493.753 -222.534 90.7181 -75.7915 -927.45 PRESSAVG: 2306900 712.958 -41.2773 -2.34763 -41.2773 508.561 197.259 -6.86913 181.667 -1256.19 GPRESSAVG: 2306900 719.624 -39.5167 6.52605 -50.4973 510.467 196.673 -11.9626 167.927 -1248.87 ENERGY: 2306900 6430.4857 12213.2333 5061.6378 243.6728 -113396.7509 1235.2005 2.0304 0.0000 35012.7132 -53197.7772 306.7596 -88210.4904 -53006.3380 308.5125 -12150.9866 160.4223 455694.7315 -11.5573 -6.2592 SMD 2307000 -24.9832 -2.11834 -17.3472 0 0 -23.9555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2307000 -11727.1 200.241 -0.130048 200.241 -12679.8 155.614 -5.1001 142.502 -13785.3 GPRESSURE: 2307000 314.14 111.36 40.0815 37.4956 -234.123 19.481 -62.9066 254.305 -1583.71 PRESSAVG: 2307000 809.385 -24.2443 45.2952 -24.2443 328.742 118.245 37.4173 103.952 -1170.76 GPRESSAVG: 2307000 802.679 -37.9387 44.0309 -23.9747 332.559 112.824 38.974 111.632 -1171.76 TIMING: 2307000 CPU: 53672.9, 0.0231966/step Wall: 53672.9, 0.0231966/step, 23.7959 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2307000 6460.6004 12187.2987 5040.9328 228.8001 -113328.9208 1036.4579 1.3413 0.0000 35221.0839 -53152.4057 308.5852 -88373.4896 -52964.4849 308.9944 -12730.7030 -501.2299 455734.1626 -10.8774 -12.1746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2307000 WRITING COORDINATES TO DCD FILE AT STEP 2307000 WRITING COORDINATES TO RESTART FILE AT STEP 2307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2307000 FINISHED WRITING RESTART VELOCITIES SMD 2307100 -25.2891 -2.09454 -17.1578 0 0 -37.1863 PRESSURE: 2307100 -11364.6 -349.245 -169.901 -349.245 -11961.1 -144.84 -161.269 -153.321 -12682.3 GPRESSURE: 2307100 902.03 -203.603 -129.984 -111.164 331.357 13.8111 -152.109 184.02 -565.867 PRESSAVG: 2307100 816.391 -1.59331 80.6853 -1.59331 318.515 140.142 83.3468 130.118 -1199.23 GPRESSAVG: 2307100 823.389 13.6344 80.9368 0.10535 318.693 154.86 79.4238 129.481 -1212.09 ENERGY: 2307100 6440.5655 12205.7632 5038.6189 221.2112 -113697.0036 1424.3316 1.6000 0.0000 35187.3930 -53177.5202 308.2901 -88364.9132 -52991.3091 308.4477 -12002.6506 222.5065 454008.4182 -21.4409 -23.3353 SMD 2307200 -25.6895 -1.82015 -17.0929 0 0 -41.7656 PRESSURE: 2307200 -11793.1 -48.2099 -58.1908 -48.2099 -11960.9 19.1476 -39.812 7.19645 -12850.7 GPRESSURE: 2307200 541.148 26.5305 -9.60414 209.815 331.125 -5.35394 82.7703 48.7338 -898.811 PRESSAVG: 2307200 701.837 -0.729548 29.0338 -0.729548 443.4 66.1261 45.4937 53.7653 -1014.57 GPRESSAVG: 2307200 698.961 8.55965 27.7029 -5.0136 437.82 55.6445 53.1337 55.3571 -1014.2 ENERGY: 2307200 6444.6770 12125.7268 5084.6939 248.4867 -113464.9887 1214.0368 1.5799 0.0000 35178.9346 -53166.8531 308.2159 -88345.7877 -52974.9709 308.6896 -12201.5735 -8.8459 455974.8317 43.5568 40.8591 SMD 2307300 -24.9052 -2.00833 -17.5335 0 0 -11.2206 PRESSURE: 2307300 -11360.8 -201.456 -47.0914 -201.456 -11904.5 62.4547 -51.9561 52.8581 -12814.5 GPRESSURE: 2307300 830.312 -233.242 -60.3999 -196.829 388.808 101.156 39.2184 75.6584 -844.181 PRESSAVG: 2307300 640.2 51.7444 -11.1823 51.7444 340.898 65.9075 -11.2326 57.7963 -991.464 GPRESSAVG: 2307300 641 32.3708 -16.5056 59.3227 341.321 65.1188 -8.7842 50.7339 -986.979 ENERGY: 2307300 6446.2492 12297.5876 4952.9807 241.9497 -113617.6561 1353.5757 1.5227 0.0000 35135.5796 -53188.2109 307.8361 -88323.7904 -53001.8207 308.6573 -12026.6125 124.9796 455701.5182 -3.4555 -1.5526 SMD 2307400 -24.4807 -1.90317 -17.8274 0 -0 9.12738 PRESSURE: 2307400 -11825.2 21.7606 -28.7724 21.7606 -11585.7 192.275 -20.1704 185.307 -13430.2 GPRESSURE: 2307400 415.283 -85.3119 -36.1976 -87.5993 450.681 134.24 -73.3924 240.372 -1249.5 PRESSAVG: 2307400 761.783 17.9553 86.5859 17.9553 321.103 56.4887 86.7185 47.8036 -1085.62 GPRESSAVG: 2307400 767.245 25.1872 85.0738 8.31329 325.266 64.9128 81.4517 52.131 -1084.79 ENERGY: 2307400 6434.4276 12234.2363 5043.6178 244.0526 -113502.0098 1254.1891 0.9862 0.0000 35141.9745 -53148.5258 307.8921 -88290.5003 -52962.1516 308.6751 -12280.3576 -127.8465 455014.9382 -0.9129 2.5741 SMD 2307500 -24.8014 -1.94876 -17.7693 0 -0 5.02089 PRESSURE: 2307500 -11507.5 365.124 -96.4196 365.124 -11735.8 244.727 -87.0313 235.079 -13170.8 GPRESSURE: 2307500 903.952 28.1209 -42.723 184.787 500.716 73.8011 -49.8052 129.422 -818.287 PRESSAVG: 2307500 756.744 29.533 -38.0607 29.533 497.836 65.3937 -27.2261 57.1672 -1216.83 GPRESSAVG: 2307500 753.483 24.6061 -32.687 29.9586 503.344 60.509 -29.6191 59.0012 -1217.7 ENERGY: 2307500 6451.4570 12386.6533 5014.6146 237.5884 -113675.5797 1269.1093 1.2993 0.0000 35268.2027 -53046.6552 308.9981 -88314.8579 -52862.8745 309.1131 -12138.0289 195.4602 455082.7822 12.5824 13.0434 SMD 2307600 -25.2616 -2.11043 -17.3187 0 0 -26.3522 PRESSURE: 2307600 -10807.5 640.052 336.195 640.052 -11765.9 -8.21688 349.78 -18.5767 -13213.9 GPRESSURE: 2307600 1144.06 186.902 -49.6575 184.31 667.845 3.91055 282.552 100.8 -1223.56 PRESSAVG: 2307600 742.455 27.9602 60.7832 27.9602 325.473 98.1863 70.7238 91.9759 -1133.36 GPRESSAVG: 2307600 738.583 35.6288 58.9061 25.9043 322.649 101.065 71.334 86.1573 -1132.05 ENERGY: 2307600 6423.7682 12208.8854 5071.4901 249.1420 -113690.0818 1388.5436 2.6840 0.0000 35257.8950 -53087.6734 308.9077 -88345.5684 -52899.3427 309.9138 -11929.1206 196.1135 455237.0782 -21.8114 -23.6063 SMD 2307700 -25.7799 -2.12597 -16.9507 0 0 -51.9884 PRESSURE: 2307700 -11834.9 542.126 236.651 542.126 -12537.6 416.3 256.258 395.779 -13973.4 GPRESSURE: 2307700 452.877 319.392 65.9371 202.931 42.2003 152.487 28.5314 244.405 -1762.09 PRESSAVG: 2307700 788.353 115.419 123.397 115.419 337.797 115.26 137.737 99.4089 -1126.59 GPRESSAVG: 2307700 800.357 114.849 113.04 122.487 337.125 115.798 139.653 102.913 -1126.78 ENERGY: 2307700 6491.8962 12292.7384 5033.2665 256.0322 -113319.8620 1007.8377 1.8138 0.0000 35183.0981 -53053.1789 308.2524 -88236.2770 -52864.6051 308.6591 -12781.9747 -422.3360 456531.2323 -0.1463 3.5678 SMD 2307800 -25.4957 -2.40105 -17.4477 0 0 -17.5266 PRESSURE: 2307800 -11604.9 28.9105 -36.3733 28.9105 -11922.7 200.759 -24.0878 180.822 -13488.3 GPRESSURE: 2307800 739.494 -39.6661 87.0136 -33.9656 739.661 144.769 35.3155 347.229 -1177.74 PRESSAVG: 2307800 679.541 -47.8192 78.7101 -47.8192 407.985 90.3337 94.9241 73.4966 -1096.1 GPRESSAVG: 2307800 674.46 -54.6094 100.876 -44.2637 400.703 92.9453 86.2465 80.5172 -1095.91 ENERGY: 2307800 6440.9682 12151.2556 5065.4664 231.1471 -113768.4858 1503.1018 2.2995 0.0000 35291.3211 -53082.9261 309.2006 -88374.2472 -52895.2597 308.6869 -12338.6193 100.4721 456104.7029 -2.8573 -6.9146 SMD 2307900 -24.8565 -2.08567 -17.3733 0 0 -22.7701 PRESSURE: 2307900 -11751.9 124.391 -42.7884 124.391 -12048.3 -452.31 -35.801 -472.963 -13919.3 GPRESSURE: 2307900 410.935 75.7605 -186.457 61.1114 380.388 -209.022 87.2051 -214.379 -1758.33 PRESSAVG: 2307900 765.893 23.1077 104.907 23.1077 434.146 77.1512 114.829 55.757 -1281.73 GPRESSAVG: 2307900 766.611 28.0229 93.1235 18.8643 429.068 71.4628 120.064 54.5301 -1282.77 ENERGY: 2307900 6428.6938 12240.5558 5109.8948 235.0443 -113720.0339 1385.6126 3.0729 0.0000 35261.3042 -53055.8555 308.9376 -88317.1597 -52871.0313 309.4819 -12573.1699 -322.3350 456127.7729 -27.2318 -29.0297 SMD 2308000 -24.0016 -1.55582 -17.0123 0 0 -47.9231 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2308000 -11602.1 -16.932 -165.787 -16.932 -11754.6 11.9664 -149.042 -0.851244 -13312.4 GPRESSURE: 2308000 618.463 -90.8588 -19.9335 -52.5709 355.196 11.2747 3.14552 28.0993 -1173.77 PRESSAVG: 2308000 843.389 16.9772 25.7931 16.9772 381.653 -25.524 38.3717 -41.5812 -1230.49 GPRESSAVG: 2308000 851.716 17.5194 24.4821 11.6769 383.962 -15.7333 42.7165 -50.0868 -1236.83 TIMING: 2308000 CPU: 53696.1, 0.0231893/step Wall: 53696.1, 0.0231893/step, 23.782 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2308000 6396.0210 12165.3096 5028.1017 246.1591 -113687.3031 1346.3433 2.4276 0.0000 35402.5821 -53100.3588 310.1754 -88502.9408 -52910.5452 309.5035 -12223.0443 -66.7051 456832.6563 -1.8149 -0.3853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2308000 WRITING COORDINATES TO DCD FILE AT STEP 2308000 WRITING COORDINATES TO RESTART FILE AT STEP 2308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2308000 FINISHED WRITING RESTART VELOCITIES SMD 2308100 -23.947 -2.07016 -16.7854 0 0 -63.753 PRESSURE: 2308100 -11097.6 102.086 -75.9319 102.086 -11871.3 390.83 -64.1013 384.338 -13424 GPRESSURE: 2308100 980.425 15.9313 -115.087 -49.0205 446.979 326.276 61.8791 290.447 -1166.51 PRESSAVG: 2308100 812.753 28.5036 27.4507 28.5036 364.337 155.676 45.3709 147.351 -1206.15 GPRESSAVG: 2308100 800.567 21.9182 26.4635 30.4033 372.677 143.935 50.5386 152.271 -1195.02 ENERGY: 2308100 6340.7174 12310.8766 5059.3992 256.8887 -113730.5190 1363.6422 2.8413 0.0000 35209.8496 -53186.3041 308.4868 -88396.1537 -52998.8351 308.7943 -12130.9965 86.9654 456201.4348 -9.6871 -7.2594 SMD 2308200 -24.4752 -2.94748 -16.6523 0 0 -73.0697 PRESSURE: 2308200 -11101.6 322.455 50.9451 322.455 -11770.8 -197.274 63.1858 -209.907 -13211.2 GPRESSURE: 2308200 1339.03 209.322 -14.1481 223.657 568.861 -43.47 102.827 -289.628 -1100.48 PRESSAVG: 2308200 795.084 -29.4935 77.9985 -29.4935 417.647 156.693 91.2762 144.259 -1309.2 GPRESSAVG: 2308200 800.358 -27.8921 81.3224 -23.0635 413.409 156.53 88.0625 144.2 -1311.05 ENERGY: 2308200 6387.0851 12212.5548 5038.2859 253.3234 -113452.9876 1270.9883 3.7598 0.0000 35261.5044 -53025.4860 308.9394 -88286.9904 -52839.4632 309.2414 -12027.8768 269.1400 456388.1987 -32.1557 -32.4271 LDB: ============= START OF LOAD BALANCING ============== 53745.2 LDB: ============== END OF LOAD BALANCING =============== 53745.2 SMD 2308300 -24.9332 -2.77313 -16.4303 0 0 -88.5673 PRESSURE: 2308300 -11098.8 281.963 92.3202 281.963 -11824.5 122.288 109.353 116.935 -13273.1 GPRESSURE: 2308300 1031.5 58.2227 128.619 174.219 456.428 179.936 297.775 47.8592 -1362.06 PRESSAVG: 2308300 792.725 46.0794 43.901 46.0794 337.798 141.211 61.8133 133.625 -1023.12 GPRESSAVG: 2308300 789.943 38.4816 33.9844 38.9661 331.039 136.569 55.5178 125.706 -1031 ENERGY: 2308300 6449.4409 12289.9747 4998.2531 246.6839 -113293.1803 1070.4418 2.7656 0.0000 35270.0644 -52965.5558 309.0144 -88235.6202 -52779.6184 309.8317 -12065.4733 41.9534 455669.8431 35.8022 29.9939 LDB: ============= START OF LOAD BALANCING ============== 53747.5 LDB: TIME 53747.5 LOAD: AVG 1.542 MAX 1.60529 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25889 LDB: TIME 53747.5 LOAD: AVG 1.542 MAX 1.60529 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25889 LDB: ============== END OF LOAD BALANCING =============== 53747.5 SMD 2308400 -25.569 -2.11344 -16.2574 0 0 -100.645 PRESSURE: 2308400 -11826.8 -87.4406 189.605 -87.4406 -11832.5 122.44 205.165 117.349 -13488.2 GPRESSURE: 2308400 539.343 -45.5947 306.477 69.264 275.861 186.29 173.09 90.3903 -1512.5 PRESSAVG: 2308400 809.174 17.6228 146.638 17.6228 378.398 155.279 169.709 148.784 -1218.19 GPRESSAVG: 2308400 808.334 30.355 162.768 19.6158 382.964 166.588 164.493 148.351 -1221.27 ENERGY: 2308400 6465.8905 12391.7331 5051.3411 236.0389 -113310.8072 1164.0806 0.9394 0.0000 35048.4874 -52952.2961 307.0730 -88000.7835 -52768.8776 309.4852 -12382.4754 -232.4337 455508.8283 -10.2051 -9.9898 SMD 2308500 -24.9582 -2.12009 -16.2407 0 0 -101.874 PRESSURE: 2308500 -11238.8 -186.972 20.1176 -186.972 -11208.4 256.027 39.3986 253.583 -13103.6 GPRESSURE: 2308500 1014.78 -0.219294 89.4964 -119.468 894.049 1.68752 203.287 187.253 -1020.44 PRESSAVG: 2308500 762.209 -114.244 73.9213 -114.244 358.927 196.881 89.024 192.046 -1176.8 GPRESSAVG: 2308500 757.09 -118.768 70.77 -111.282 357.289 183.414 95.9086 204.722 -1158.35 ENERGY: 2308500 6448.3460 12262.4701 5019.3265 232.5820 -113614.4251 1279.3625 2.3324 0.0000 35452.7753 -52917.2303 310.6152 -88370.0056 -52733.8748 309.5145 -11850.2528 296.1309 454707.5195 -18.5537 -14.6580 SMD 2308600 -24.5472 -1.78288 -17.0384 0 0 -46.5247 PRESSURE: 2308600 -11752.4 85.2721 160.471 85.2721 -12194.4 131.13 187.331 127.849 -13473.8 GPRESSURE: 2308600 281.186 -128.279 277.129 -109.669 120.757 65.1224 175.317 113.299 -1528.76 PRESSAVG: 2308600 748.354 -69.9859 115.679 -69.9859 400.955 70.9597 139.69 71.961 -1117.41 GPRESSAVG: 2308600 750.656 -62.431 107.482 -70.9055 405.995 87.2027 141.811 57.3421 -1121.76 ENERGY: 2308600 6468.7724 12297.5175 5077.9132 236.3383 -113406.0100 1149.0980 1.7090 0.0000 35238.6859 -52935.9757 308.7394 -88174.6616 -52748.7387 309.7762 -12473.5382 -375.6064 456084.1109 10.6319 11.6301 SMD 2308700 -24.2925 -2.04145 -17.2499 0 0 -31.9004 PRESSURE: 2308700 -11133.3 1.42054 174.561 1.42054 -12008.8 77.095 204.593 74.9585 -13774.7 GPRESSURE: 2308700 982.103 -85.8754 25.8873 113.55 643.904 -0.377924 80.5996 107.632 -1586.4 PRESSAVG: 2308700 755.442 -148.028 52.0455 -148.028 395.221 124.866 78.1169 120.623 -1144.88 GPRESSAVG: 2308700 766.734 -148.088 60.0111 -149.099 389.707 110.39 73.0378 121.667 -1144.28 ENERGY: 2308700 6506.2258 12278.0146 5036.8614 243.8170 -113299.0383 1072.1732 2.5832 0.0000 35138.1619 -53021.2011 307.8587 -88159.3630 -52836.9491 309.6617 -12305.5818 13.2039 454768.4868 1.9283 4.0538 SMD 2308800 -24.0709 -1.7044 -17.3153 0 0 -27.4219 PRESSURE: 2308800 -11505.7 -293.581 224.369 -293.581 -11845.7 412.391 254.63 408.39 -13564 GPRESSURE: 2308800 438.471 -88.2025 169.1 -53.7594 436.128 259.906 267.837 197.547 -1388.7 PRESSAVG: 2308800 905.739 -13.7243 122.327 -13.7243 393.978 154.736 150.555 150.244 -1273.78 GPRESSAVG: 2308800 897.224 -15.7711 122.281 -14.2797 399.561 153.991 157.773 158.444 -1280.78 ENERGY: 2308800 6434.2736 12351.3626 4999.8092 259.1601 -113279.4090 996.3966 2.2208 0.0000 35205.7494 -53030.4367 308.4509 -88236.1860 -52844.8943 309.5803 -12305.1676 -171.3654 455654.9976 8.6468 5.3348 SMD 2308900 -24.3152 -1.29008 -17.5384 0 0 -11.9893 PRESSURE: 2308900 -11200 -615.583 46.0333 -615.583 -11700.9 220.673 75.0552 210.572 -13685.7 GPRESSURE: 2308900 933.641 -371.678 158.336 -368.81 890.34 53.6443 227.074 -35.8573 -1168.5 PRESSAVG: 2308900 823.926 -145.647 170.745 -145.647 387.099 127.873 197.434 121.478 -1200.5 GPRESSAVG: 2308900 832.342 -144.181 170.93 -142.678 390.735 126.969 191.532 122.912 -1200.68 ENERGY: 2308900 6507.8275 12227.5970 5062.2684 237.3598 -113591.3408 1288.9121 2.1482 0.0000 35194.9256 -53070.3022 308.3560 -88265.2278 -52885.3323 308.7856 -12195.5302 218.4943 454962.6742 3.5078 7.4641 SMD 2309000 -24.6512 -0.713383 -17.607 0 0 -7.29402 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2309000 -11295.3 -94.7677 594.819 -94.7677 -12142.1 222.716 618.01 212.385 -13414.2 GPRESSURE: 2309000 728.273 178.624 470.208 -104.64 164.775 168.388 624.122 109.138 -1545.09 PRESSAVG: 2309000 780.68 -167.041 94.3808 -167.041 500.65 199.119 121.095 188.418 -1259.06 GPRESSAVG: 2309000 778.122 -169.478 90.8383 -169.513 493.008 204.687 117.822 188.12 -1256.47 TIMING: 2309000 CPU: 53719.3, 0.0231492/step Wall: 53719.3, 0.0231492/step, 23.7344 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2309000 6320.3079 12436.2307 5022.4810 236.7014 -113243.2270 1117.8950 1.7591 0.0000 35175.9180 -52931.9339 308.1895 -88107.8519 -52738.2236 309.1255 -12283.8433 -217.3473 456487.1125 7.4219 4.8853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2309000 WRITING COORDINATES TO DCD FILE AT STEP 2309000 WRITING COORDINATES TO RESTART FILE AT STEP 2309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2309000 FINISHED WRITING RESTART VELOCITIES SMD 2309100 -24.8118 -0.877666 -17.2194 0 0 -34.2947 PRESSURE: 2309100 -11083 -400.1 74.9327 -400.1 -11940.6 402.958 95.0871 379.1 -13769.1 GPRESSURE: 2309100 1086.45 -15.7005 67.4636 -104.424 412.897 94.8466 292.15 51.9125 -1484.19 PRESSAVG: 2309100 717.068 -93.7444 181.346 -93.7444 417.631 188.854 199.405 174.604 -1235.22 GPRESSAVG: 2309100 712.822 -89.5456 186.087 -90.5312 419.397 186.64 201.543 174.239 -1234.14 ENERGY: 2309100 6489.9745 12259.3178 5047.4708 247.6064 -113707.8119 1453.2128 1.9204 0.0000 35299.1015 -52909.2078 309.2688 -88208.3093 -52726.5682 308.7768 -12264.2383 5.0544 455294.8478 -33.5057 -33.9727 SMD 2309200 -25.2569 -1.02519 -16.1962 0 0 -105.452 PRESSURE: 2309200 -11422.6 -656.672 331.078 -656.672 -11834.1 593.721 357.987 565.611 -13076.8 GPRESSURE: 2309200 870.966 -262.236 261.09 -275.612 476.856 277.266 171.026 215.486 -949.575 PRESSAVG: 2309200 722.416 -123.19 212.135 -123.19 519.684 254.987 234.514 232.001 -1175.75 GPRESSAVG: 2309200 725.905 -126.05 209.65 -121.13 517.136 257.191 234.186 222.348 -1177.87 ENERGY: 2309200 6439.0465 12355.0400 5006.3166 247.4334 -113438.6284 1228.0006 2.3450 0.0000 35284.2120 -52876.2343 309.1383 -88160.4463 -52695.5345 309.6331 -12111.1593 132.7488 455554.3026 22.1175 21.7236 SMD 2309300 -24.8538 -0.967685 -15.9209 0 0 -124.651 PRESSURE: 2309300 -11810.7 -494.008 448.779 -494.008 -11711 55.4007 461.201 26.8695 -13897.4 GPRESSURE: 2309300 289.16 -332.664 292.295 -248.75 263.992 -67.8767 243.58 60.6066 -1438.46 PRESSAVG: 2309300 614.883 -64.8798 78.1411 -64.8798 579.286 163.366 100.941 132.449 -1213.84 GPRESSAVG: 2309300 612.384 -74.6616 71.9597 -71.5215 577.512 161.884 98.1125 146.123 -1207.91 ENERGY: 2309300 6391.1171 12277.5807 5077.5109 263.8987 -113615.7333 1327.9975 3.2488 0.0000 35417.5067 -52856.8729 310.3062 -88274.3796 -52668.0696 310.2308 -12473.0059 -295.1036 455637.9057 -6.5566 -6.0054 SMD 2309400 -24.5089 -1.227 -16.3481 0 0 -95.0371 PRESSURE: 2309400 -11656.4 -252.81 83.9586 -252.81 -11699 -22.4645 95.3413 -44.9311 -13856 GPRESSURE: 2309400 670.063 -54.262 -97.874 -6.05539 429.064 -23.8898 6.99135 -163.529 -1379.57 PRESSAVG: 2309400 809.47 -174.684 95.9822 -174.684 475.979 25.1211 107.726 0.494518 -1219.96 GPRESSAVG: 2309400 806.282 -156.557 101.154 -176.445 477.346 27.1179 102.241 -11.2253 -1218.43 ENERGY: 2309400 6486.4494 12314.2487 5073.7863 245.2419 -113423.3033 1276.6378 1.8670 0.0000 35197.0948 -52827.9773 308.3751 -88025.0721 -52642.8550 309.7146 -12403.8339 -93.4827 456735.7083 21.8285 21.7310 SMD 2309500 -24.8864 -1.76306 -16.9017 0 0 -56.6461 PRESSURE: 2309500 -11644.9 25.1183 133.021 25.1183 -12047.6 -107.462 149.715 -126.953 -13577.4 GPRESSURE: 2309500 733.381 -17.7695 80.9503 42.2848 442.758 -45.8808 128.46 -37.3021 -1234 PRESSAVG: 2309500 799.697 -137.667 73.717 -137.667 353.271 132.185 91.2578 109.797 -1246.26 GPRESSAVG: 2309500 800.166 -145.892 75.1234 -131.925 351.313 120.369 104.325 120.434 -1253.15 ENERGY: 2309500 6537.8274 12393.5661 5053.1567 249.0233 -113855.8374 1468.7362 1.3247 0.0000 35385.3557 -52766.8471 310.0245 -88152.2029 -52581.9071 309.6908 -12423.3052 -19.2883 455649.5496 -31.0959 -33.8915 SMD 2309600 -25.7155 -2.04209 -17.5251 0 0 -13.4031 PRESSURE: 2309600 -11137.7 -319.647 186.344 -319.647 -11392.5 -325.9 200.061 -330.706 -13420.7 GPRESSURE: 2309600 807.326 -74.7485 97.0438 -73.516 510.631 -350.404 171.466 -60.2772 -1052.63 PRESSAVG: 2309600 821.172 -86.9577 167.722 -86.9577 550.988 2.69596 184.384 -13.2617 -1254.88 GPRESSAVG: 2309600 819.919 -95.9188 155.892 -87.0234 548.489 18.8251 183.1 -22.8548 -1262.91 ENERGY: 2309600 6451.0506 12263.5929 5065.7684 257.6757 -113275.0812 1217.8714 0.7487 0.0000 35204.1976 -52814.1759 308.4373 -88018.3735 -52626.8764 310.0408 -11983.6135 88.4410 456357.2228 39.0918 35.1654 SMD 2309700 -25.5507 -2.36095 -17.5644 0 0 -10.7427 PRESSURE: 2309700 -11184.5 -174.51 205.889 -174.51 -11196.7 237.658 210.637 228.354 -13624.8 GPRESSURE: 2309700 939.762 -75.8369 322.962 -11.3571 783.663 172.456 222.997 131.464 -1383.38 PRESSAVG: 2309700 917.008 -135.211 107.953 -135.211 515.721 11.9867 132.811 -1.22936 -1452.21 GPRESSAVG: 2309700 919.493 -130.063 114.112 -135.693 517.529 -3.20313 130.802 3.04753 -1445.11 ENERGY: 2309700 6461.6237 12207.2566 5017.3365 251.2621 -113769.2148 1470.6278 0.6960 0.0000 35519.7147 -52840.6974 311.2016 -88360.4121 -52644.8164 309.6894 -12002.0136 113.3484 456004.9787 -6.4932 -2.6944 SMD 2309800 -24.4793 -2.29594 -17.2575 0 0 -32.1361 PRESSURE: 2309800 -10479.4 -173.588 102.053 -173.588 -11393.2 285.322 117.663 276.087 -13466.3 GPRESSURE: 2309800 1300.9 -239.447 -135.224 -249.762 943.549 182.17 171.732 142.745 -1227.3 PRESSAVG: 2309800 730.809 -102.431 47.4124 -102.431 443.648 72.6754 59.0721 59.5992 -1211.75 GPRESSAVG: 2309800 727.097 -106.693 53.2912 -102.752 451.992 77.9803 60.8661 52.8085 -1206.06 ENERGY: 2309800 6461.1437 12271.7429 5019.6221 250.4573 -113637.4009 1420.1657 1.2779 0.0000 35300.0905 -52912.9007 309.2774 -88212.9912 -52735.1853 309.8577 -11779.6601 339.0500 454917.8174 -12.4322 -8.9917 SMD 2309900 -23.9255 -1.6516 -17.4518 0 0 -18.701 PRESSURE: 2309900 -11368.2 -27.2504 -16.3915 -27.2504 -12081.9 252.44 -10.5934 228.305 -13790.6 GPRESSURE: 2309900 414.135 -157.503 44.9646 -77.9361 253.562 249.606 -50.5034 189.08 -1316.18 PRESSAVG: 2309900 736.179 -141.886 79.2779 -141.886 459.315 60.9438 89.4401 43.3785 -1249.13 GPRESSAVG: 2309900 732.385 -131.187 81.4023 -152.643 461.023 64.1704 82.7288 51.4484 -1247.37 ENERGY: 2309900 6418.7232 12434.2141 5042.0557 242.0827 -113708.0250 1370.9373 1.5431 0.0000 35388.3938 -52810.0750 310.0511 -88198.4689 -52623.3418 310.3014 -12413.5496 -216.1603 454285.3276 -17.8798 -17.9887 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2310000 -24.651 -1.95843 -17.5835 0 0 -9.62011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2310000 -11181 -324.613 194.506 -324.613 -11577 -182.4 210.403 -203.778 -13852.3 GPRESSURE: 2310000 667.194 -224.929 104.52 -203.461 568.225 -161.282 151.117 -95.6491 -1157.65 PRESSAVG: 2310000 773.406 -123.65 -13.6153 -123.65 464.68 9.50209 -6.9202 -10.8637 -1190.56 GPRESSAVG: 2310000 781.811 -121.298 -31.7373 -108.716 460.043 11.7266 3.59673 1.72019 -1189.92 TIMING: 2310000 CPU: 53742.4, 0.0231401/step Wall: 53742.4, 0.0231401/step, 23.7186 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310000 6475.2457 12408.5384 5054.9137 256.5037 -113798.2952 1408.8292 2.1425 0.0000 35343.1782 -52848.9438 309.6549 -88192.1220 -52661.8584 310.5841 -12203.4663 25.9232 454544.4264 15.8410 17.3102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2310000 WRITING COORDINATES TO DCD FILE AT STEP 2310000 WRITING COORDINATES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART VELOCITIES SMD 2310100 -25.5131 -1.74481 -17.3355 0 0 -26.9213 PRESSURE: 2310100 -11270.8 -148.76 -19.48 -148.76 -12062.2 -157.704 -1.87574 -171.387 -13151.7 GPRESSURE: 2310100 663.092 -84.3021 7.15656 -71.4159 20.1889 60.3135 -229.841 -53.2022 -1130.5 PRESSAVG: 2310100 711.314 -164.745 34.2521 -164.745 537.741 10.7746 51.1402 -6.74046 -1213.46 GPRESSAVG: 2310100 710.575 -166.854 48.7613 -160.973 535.802 10.6896 44.5714 -20.5179 -1213.63 ENERGY: 2310100 6564.2783 12306.9384 5012.2832 237.1107 -113327.0699 1051.5346 2.1042 0.0000 35269.8950 -52882.9254 309.0129 -88152.8204 -52698.0103 310.6225 -12161.5465 -149.0734 455298.5197 11.8642 10.9154 SMD 2310200 -25.5045 -1.71717 -17.2903 0 0 -30.1332 PRESSURE: 2310200 -11491 -200.54 37.1721 -200.54 -11678.3 87.3838 56.7387 77.2355 -13043.8 GPRESSURE: 2310200 807.891 -280.792 18.7685 -204.565 661.529 348.996 68.6051 52.9132 -584.759 PRESSAVG: 2310200 709.215 25.4831 -3.82147 25.4831 439.517 -17.649 25.4229 -36.8117 -1215.73 GPRESSAVG: 2310200 707.975 20.9921 -4.5544 15.8217 444.763 -18.7683 30.0458 -34.8685 -1218.93 ENERGY: 2310200 6446.1392 12334.6285 5101.0222 243.1739 -113660.7538 1374.4553 2.5081 0.0000 35351.7963 -52807.0305 309.7305 -88158.8268 -52620.8614 310.7875 -12071.0196 294.8867 454549.3166 -22.3323 -22.0629 SMD 2310300 -25.0691 -1.60909 -17.1218 0 0 -41.9076 PRESSURE: 2310300 -10865.3 44.4962 150.726 44.4962 -11824.9 -54.1761 164.263 -64.5177 -13069.9 GPRESSURE: 2310300 1315.22 23.2384 -69.0951 30.7919 470.484 -177.456 8.45628 58.046 -590.976 PRESSAVG: 2310300 709.038 8.09784 -43.9531 8.09784 386.965 33.0676 -27.6773 23.2031 -1178.95 GPRESSAVG: 2310300 706.677 7.16008 -45.842 8.08468 384.241 31.636 -30.1543 19.0202 -1178.7 ENERGY: 2310300 6397.8706 12395.3697 4958.9151 256.8265 -113652.0550 1429.0226 1.2447 0.0000 35365.5279 -52847.2778 309.8508 -88212.8057 -52657.7888 309.9143 -11920.0274 398.2426 454221.0528 -27.6494 -29.2590 SMD 2310400 -24.9294 -1.29483 -17.1089 0 0 -42.8743 PRESSURE: 2310400 -11262.9 -169.45 -352.018 -169.45 -11428.6 334.339 -344.497 323.486 -13831.4 GPRESSURE: 2310400 887.242 -108.865 -106.434 -113.496 458.435 194.639 -267.107 144.472 -1374.35 PRESSAVG: 2310400 665.029 -39.4385 -78.7915 -39.4385 433.475 11.3939 -63.7451 1.92765 -1193.09 GPRESSAVG: 2310400 670.521 -39.6711 -64.0674 -43.3437 436.688 7.22664 -73.2775 1.85928 -1200.34 ENERGY: 2310400 6483.7300 12262.4684 5021.8592 235.6961 -113625.2223 1479.7027 1.9274 0.0000 35269.3111 -52870.5274 309.0078 -88139.8385 -52681.6893 310.1451 -12174.3028 -9.5568 454629.2941 -31.5270 -31.0436 SMD 2310500 -25.0253 -1.16482 -17.4911 0 0 -16.3868 PRESSURE: 2310500 -11456.2 -303.441 26.2162 -303.441 -11436.1 257.393 35.8897 239.258 -13526.4 GPRESSURE: 2310500 945.114 -21.1955 -82.1596 -95.9725 913.269 89.8633 47.5814 -143.555 -1063 PRESSAVG: 2310500 778.669 -92.7651 -77.4032 -92.7651 477.774 45.1898 -66.2095 28.0587 -1200.98 GPRESSAVG: 2310500 777.443 -86.7406 -87.6717 -77.2577 477.408 44.5096 -53.9626 27.4342 -1194.18 ENERGY: 2310500 6447.8359 12449.7554 5023.7295 244.8667 -113825.7968 1482.0737 2.2690 0.0000 35351.0308 -52824.2358 309.7237 -88175.2666 -52637.7814 310.1640 -12139.5847 265.1267 454324.3754 18.4890 20.2226 SMD 2310600 -25.4102 -1.1657 -18.2872 0 -0 38.8551 PRESSURE: 2310600 -11572.8 -220.913 -236.61 -220.913 -11954 221.679 -216.922 206.771 -13777.8 GPRESSURE: 2310600 762.199 -27.0159 -137.647 22.5937 833.772 8.62348 -172.666 -239.029 -1197.02 PRESSAVG: 2310600 827.86 -112.758 24.6786 -112.758 592.541 62.711 49.8456 38.5396 -1281.46 GPRESSAVG: 2310600 823.784 -117.494 26.5392 -122.316 590.529 74.9755 53.4664 32.8319 -1280.37 ENERGY: 2310600 6532.3171 12226.7819 4953.4232 250.4537 -113793.3619 1553.8827 1.6609 0.0000 35410.7568 -52864.0855 310.2470 -88274.8423 -52667.5752 310.3617 -12434.8749 132.9851 454149.4654 46.3125 44.6487 SMD 2310700 -24.6947 -1.73067 -18.7848 0 -0 73.3577 PRESSURE: 2310700 -11417.8 -19.4399 41.9754 -19.4399 -11781.6 353.133 54.8725 353.738 -13208.5 GPRESSURE: 2310700 790.88 112.023 288.343 47.0424 497.866 213.068 351.32 290.668 -1138.16 PRESSAVG: 2310700 763.44 -12.2388 69.7584 -12.2388 538.837 227.33 84.1109 226.747 -1283.91 GPRESSAVG: 2310700 763.68 -11.0474 73.9721 -10.6734 531.166 222.759 79.5359 235.781 -1280.57 ENERGY: 2310700 6499.0071 12471.7904 4920.0929 258.8996 -113645.2492 1321.8096 1.1062 0.0000 35392.9885 -52779.5549 310.0914 -88172.5434 -52592.2821 310.5411 -12135.9647 50.1941 454657.2570 6.1238 4.7602 SMD 2310800 -24.6307 -1.82235 -18.2362 0 -0 35.1681 PRESSURE: 2310800 -11367.6 -53.9418 -90.3616 -53.9418 -11357.9 143.488 -75.1451 140.875 -13261.4 GPRESSURE: 2310800 826.931 -57.6844 139.953 -142.747 871.433 105.721 172.133 47.6119 -1403.84 PRESSAVG: 2310800 656.48 -36.6495 88.0945 -36.6495 552.025 66.0358 102.223 61.6202 -1268.19 GPRESSAVG: 2310800 663.272 -42.2703 76.1798 -55.3587 550.406 58.8638 100.345 66.0439 -1278.22 ENERGY: 2310800 6369.7784 12359.2408 5026.9754 256.7182 -113392.0810 1182.9044 1.3000 0.0000 35358.2140 -52836.9497 309.7867 -88195.1637 -52641.9401 310.0018 -11995.6333 98.1753 454300.5981 -19.8957 -21.5151 SMD 2310900 -24.812 -1.18173 -18.1555 0 -0 29.4935 PRESSURE: 2310900 -11616.6 -103.741 -238.754 -103.741 -11885.1 142.529 -230.647 142.47 -13416.6 GPRESSURE: 2310900 647.868 -111.253 -32.5184 33.6254 649.112 222.975 57.9555 108.597 -1274.74 PRESSAVG: 2310900 713.668 -96.7863 42.5853 -96.7863 561.734 98.2821 54.6632 94.9077 -1293.89 GPRESSAVG: 2310900 707.068 -98.4997 41.5731 -86.2911 569.867 104.872 68.4546 90.4636 -1285.27 ENERGY: 2310900 6451.6964 12279.6434 5031.9628 249.5598 -113428.8158 1181.8004 2.4769 0.0000 35351.8874 -52879.7887 309.7313 -88231.6761 -52690.4091 310.2688 -12306.1032 7.4118 453747.8475 -6.1611 -2.7780 SMD 2311000 -25.2777 -1.18772 -17.9359 0 -0 14.1688 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2311000 -11954.9 79.1406 215.726 79.1406 -12029.6 -26.934 225.731 -32.6879 -13228.6 GPRESSURE: 2311000 542.733 13.467 293.545 115.86 449.219 -115.874 88.4142 -184.795 -1065.3 PRESSAVG: 2311000 571.056 -51.6468 180.784 -51.6468 585.957 100.326 187.409 97.6587 -1191.79 GPRESSAVG: 2311000 573.326 -39.2181 189.178 -44.92 586.773 101.506 167.626 89.7645 -1200.61 TIMING: 2311000 CPU: 53765.6, 0.0231938/step Wall: 53765.6, 0.0231938/step, 23.7672 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2311000 6465.7580 12146.9598 5035.3050 273.0895 -113337.2535 972.7029 2.3683 0.0000 35533.1439 -52907.9261 311.3193 -88441.0700 -52715.6434 310.3044 -12404.3506 -24.4507 454404.1362 -11.5919 -13.5036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2311000 WRITING COORDINATES TO DCD FILE AT STEP 2311000 WRITING COORDINATES TO RESTART FILE AT STEP 2311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2311000 FINISHED WRITING RESTART VELOCITIES SMD 2311100 -25.4849 -1.22091 -17.6783 0 0 -3.79857 PRESSURE: 2311100 -11994.3 -143.722 148.024 -143.722 -12135.6 -28.5524 174.01 -41.0691 -13429.1 GPRESSURE: 2311100 352.045 -248.891 -94.0101 -122.782 186.435 -105.029 55.8845 -306.297 -1268.67 PRESSAVG: 2311100 718.603 -81.2997 196.616 -81.2997 420.916 97.5399 217.073 86.383 -1092.7 GPRESSAVG: 2311100 722.982 -79.1862 196.408 -89.6913 411.613 96.6669 217.267 88.7331 -1089.3 ENERGY: 2311100 6563.8831 12303.5956 5006.6090 269.6563 -113257.2300 949.3209 2.6425 0.0000 35284.0965 -52877.4260 309.1373 -88161.5225 -52689.9385 310.8001 -12519.6830 -243.3965 454106.4107 15.6048 15.0967 SMD 2311200 -25.3819 -1.6777 -17.8593 0 -0 8.709 PRESSURE: 2311200 -11033.1 -83.8061 191.689 -83.8061 -11745.6 -187.902 208.88 -194.004 -13577.7 GPRESSURE: 2311200 1124.17 -24.8501 -56.4442 -87.6351 567.355 -202.607 -131.13 -117.114 -1644.8 PRESSAVG: 2311200 708.422 -37.3312 205.094 -37.3312 432.315 40.9125 222.614 30.2959 -1199.17 GPRESSAVG: 2311200 705.397 -52.037 198.693 -34.6551 439.464 42.3827 225.981 40.741 -1191.1 ENERGY: 2311200 6457.7518 12311.9213 5045.1904 241.6986 -113756.6677 1316.5403 1.0053 0.0000 35456.6297 -52925.9303 310.6489 -88382.5600 -52729.3167 311.3177 -12118.8045 15.5764 453865.5596 -19.4765 -15.4142 SMD 2311300 -25.164 -1.52589 -17.8869 0 -0 10.5567 PRESSURE: 2311300 -11014.7 -534.557 339.519 -534.557 -11325.1 -1.52314 360.206 -14.5704 -12805.2 GPRESSURE: 2311300 932.196 -3.04841 208.46 -148.665 728.551 199.294 168.166 68.5947 -729.865 PRESSAVG: 2311300 851.833 -129.231 110.381 -129.231 375.901 46.076 129.887 36.2998 -1205.12 GPRESSAVG: 2311300 850.114 -126.739 126.205 -111.847 386.444 54.81 131.362 41.6731 -1212.81 ENERGY: 2311300 6435.1889 12268.5706 5045.5813 264.7301 -113476.3042 1306.3035 1.6830 0.0000 35136.6864 -53017.5604 307.8458 -88154.2469 -52831.5907 310.1011 -11715.0119 310.2941 454347.0648 7.5376 7.9175 SMD 2311400 -24.9894 -1.22538 -17.6633 0 0 -5.05161 PRESSURE: 2311400 -11859.3 -99.3229 315.363 -99.3229 -11306.5 9.96903 325.438 11.5241 -13788.9 GPRESSURE: 2311400 387.332 -208.331 242.291 157.552 639.516 153.956 231.061 200.533 -1730.83 PRESSAVG: 2311400 833.63 -62.5915 183.239 -62.5915 436.514 71.2153 199.319 63.2254 -1212.98 GPRESSAVG: 2311400 840.168 -53.5692 165.229 -72.828 425.203 50.6777 208.433 68.6787 -1208.52 ENERGY: 2311400 6404.4322 12263.8351 4993.4987 275.6377 -113370.9779 1060.7262 0.7274 0.0000 35308.1860 -53063.9346 309.3484 -88372.1206 -52878.3563 309.9871 -12318.2439 -234.6601 454043.1481 19.0559 18.9503 SMD 2311500 -25.3962 -1.36591 -17.4008 0 0 -23.3598 PRESSURE: 2311500 -11713.6 -485.112 80.1756 -485.112 -12362.5 351.14 95.2877 352.196 -13158.9 GPRESSURE: 2311500 527.801 -180.028 72.3603 -205.372 156.517 345.008 108.724 322.761 -1431.58 PRESSAVG: 2311500 817.754 -120.758 186.322 -120.758 344.721 122.567 197.888 125.031 -1157.97 GPRESSAVG: 2311500 814.112 -129.608 195.519 -127.761 350.899 134.189 188.731 109.914 -1155.34 ENERGY: 2311500 6379.8907 12157.8416 5053.7349 253.6975 -113395.1516 1142.9002 1.6736 0.0000 35318.3524 -53087.0608 309.4374 -88405.4132 -52897.3289 309.6343 -12411.6797 -249.0875 454797.5477 1.5024 3.2245 SMD 2311600 -25.5026 -1.48486 -17.4754 0 0 -18.2482 PRESSURE: 2311600 -11506.9 -586.987 406.95 -586.987 -11680.8 438.095 427.017 431.868 -13172.1 GPRESSURE: 2311600 938.236 -112.106 109.081 -277.97 552.53 377.17 392.056 270.45 -942.716 PRESSAVG: 2311600 675.697 -100.364 161.099 -100.364 518.344 154.558 180.15 152.835 -1161.43 GPRESSAVG: 2311600 672.693 -90.6435 166.866 -94.1882 521.873 152.625 186.51 154.444 -1163.85 ENERGY: 2311600 6360.2953 12302.1205 4981.6312 250.7645 -113461.2483 1172.4598 1.4098 0.0000 35258.6224 -53133.9449 308.9141 -88392.5672 -52939.0433 309.5911 -12119.9317 182.6835 454758.1761 10.8716 10.2399 SMD 2311700 -25.1626 -1.92135 -17.7702 0 -0 2.16653 PRESSURE: 2311700 -11537.3 23.8098 140.934 23.8098 -11036.1 353.519 160.099 328.912 -13965.6 GPRESSURE: 2311700 1270.43 146.808 64.252 114.234 1257.61 263.441 171.268 443.024 -1221.36 PRESSAVG: 2311700 817.82 -146.67 144.902 -146.67 449.639 229.462 165.234 213.851 -1271.03 GPRESSAVG: 2311700 814.479 -154.835 132.268 -146.397 451.793 233.279 162.537 220.224 -1269.2 ENERGY: 2311700 6459.6062 12238.6139 4955.2973 253.5159 -113811.6718 1500.3021 1.9703 0.0000 35247.5958 -53154.7702 308.8175 -88402.3660 -52967.4222 309.6800 -12179.6554 435.5572 454181.1459 -1.1901 -0.9745 SMD 2311800 -24.622 -2.10008 -18.01 0 -0 18.7582 PRESSURE: 2311800 -12241.4 -259.145 221.097 -259.145 -11746.9 331.278 239.748 320.307 -14003.6 GPRESSURE: 2311800 409.484 -233.989 279.753 -169.529 573.581 213.773 295.487 237.505 -1609.23 PRESSAVG: 2311800 741.156 -84.3778 132.429 -84.3778 656.301 98.8941 153.614 82.8615 -1274.84 GPRESSAVG: 2311800 744.319 -88.9547 132.957 -89.857 655.509 99.5959 156.837 87.1893 -1276.2 ENERGY: 2311800 6512.2387 12367.9586 5063.8340 250.8337 -113837.8188 1361.8317 0.9936 0.0000 35093.8289 -53186.2996 307.4703 -88280.1285 -52999.3797 308.6001 -12663.9704 -208.7218 454270.6549 40.8741 41.2103 SMD 2311900 -24.6657 -1.96598 -17.8421 0 -0 7.02258 PRESSURE: 2311900 -11515 146.07 -45.1845 146.07 -11413.1 72.1877 -24.4439 62.8671 -13179.9 GPRESSURE: 2311900 841.461 -74.0185 2.78579 16.9781 624.134 57.4903 62.0275 12.4047 -998.391 PRESSAVG: 2311900 537.166 -111.839 59.3398 -111.839 630.306 92.3939 78.9321 82.985 -1235.63 GPRESSAVG: 2311900 538.358 -117.168 66.7487 -101.643 625.804 86.2009 70.6098 83.6333 -1234.33 ENERGY: 2311900 6309.2794 12345.8771 5052.5792 249.1556 -113416.4397 1142.2944 1.8239 0.0000 35019.1109 -53296.3191 306.8157 -88315.4301 -53106.9259 308.4244 -12035.9780 155.7347 453892.5264 -22.7211 -23.3879 SMD 2312000 -24.9123 -2.29721 -17.7821 0 -0 2.78447 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2312000 -11680.3 102.367 120.014 102.367 -11720.2 28.8764 144.002 13.3061 -13469.6 GPRESSURE: 2312000 791.833 -2.89461 129.36 84.3277 689.387 -60.9353 335.552 -77.9286 -889.883 PRESSAVG: 2312000 575.507 -82.3148 150.524 -82.3148 652.36 87.8895 172.103 75.9807 -1188.94 GPRESSAVG: 2312000 575.582 -75.6422 145.123 -86.7836 652.743 89.2845 175.72 67.7201 -1193.87 TIMING: 2312000 CPU: 53789, 0.0233728/step Wall: 53789, 0.0233728/step, 23.9442 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2312000 6480.5217 12276.5338 4975.4799 276.1085 -113647.8489 1165.3399 2.2502 0.0000 35237.5543 -53234.0606 308.7295 -88471.6150 -53052.3145 309.4108 -12290.0467 197.1122 453387.8617 12.9741 11.4839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2312000 WRITING COORDINATES TO DCD FILE AT STEP 2312000 WRITING COORDINATES TO RESTART FILE AT STEP 2312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2312000 FINISHED WRITING RESTART VELOCITIES SMD 2312100 -25.1488 -1.95041 -17.7452 0 -0 0.153639 PRESSURE: 2312100 -12070.9 11.722 -99.1378 11.722 -11812.1 -183.051 -89.9901 -196.371 -13330.8 GPRESSURE: 2312100 252.012 -97.1517 144.542 -104.273 806.115 -292.328 -28.896 -14.5906 -1116.11 PRESSAVG: 2312100 464.274 -14.3972 108.67 -14.3972 631.385 67.9702 125.033 53.1461 -1131.82 GPRESSAVG: 2312100 464.323 -19.5428 108.664 -13.741 634.548 69.6433 122.812 53.2935 -1131.93 ENERGY: 2312100 6460.4224 12252.5914 5006.3372 264.0945 -113168.5013 1038.1299 1.4067 0.0000 34926.4364 -53219.0827 306.0037 -88145.5191 -53030.4911 309.1205 -12404.5938 -19.3291 454758.0035 -12.0523 -11.0205 SMD 2312200 -25.0901 -1.6718 -16.94 0 0 -55.8595 PRESSURE: 2312200 -12045.5 218.069 -127.939 218.069 -12539.2 45.7405 -106.648 26.7519 -13412.1 GPRESSURE: 2312200 271.024 208.162 -8.78408 192.456 -16.2176 -3.70459 155.098 -24.1544 -1426.5 PRESSAVG: 2312200 573.345 2.82501 83.3073 2.82501 572.538 39.163 96.9348 20.3969 -1116.13 GPRESSAVG: 2312200 563.173 9.64787 87.1313 -1.6217 570.389 42.5372 94.0986 9.6214 -1124.66 ENERGY: 2312200 6396.5146 12215.0540 4985.3881 242.0326 -113668.3714 1275.8625 1.4650 0.0000 35357.6555 -53194.3990 309.7818 -88552.0545 -53005.8352 308.3173 -12665.6152 -390.5637 454301.2001 9.9179 2.9681 LDB: ============= START OF LOAD BALANCING ============== 53838.1 LDB: ============== END OF LOAD BALANCING =============== 53838.1 SMD 2312300 -25.0636 -2.08033 -15.9487 0 0 -124.806 PRESSURE: 2312300 -11549.3 -149.811 -261.808 -149.811 -11720 -9.62697 -251.352 -28.3029 -13354.5 GPRESSURE: 2312300 718.294 -185.941 -221.958 -150.875 577.109 153.845 125.435 -112.986 -1116.56 PRESSAVG: 2312300 642.812 26.7974 88.2916 26.7974 502.423 80.6046 106.725 61.0012 -1175.44 GPRESSAVG: 2312300 660.561 31.0978 79.8797 25.9116 494.491 77.4532 111.591 69.435 -1174.15 ENERGY: 2312300 6391.9232 12345.0792 4999.8063 248.2575 -113586.6977 1299.4842 1.0499 0.0000 35175.6056 -53125.4920 308.1868 -88301.0976 -52935.9743 308.9081 -12207.9598 59.6143 455665.8414 -10.0691 -6.3661 LDB: ============= START OF LOAD BALANCING ============== 53840.4 LDB: TIME 53840.4 LOAD: AVG 1.54381 MAX 1.60235 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26155 LDB: TIME 53840.4 LOAD: AVG 1.54381 MAX 1.60235 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26155 LDB: ============== END OF LOAD BALANCING =============== 53840.4 SMD 2312400 -25.2059 -2.50648 -15.399 0 0 -163.064 PRESSURE: 2312400 -11395.9 175.307 -127.366 175.307 -11472.6 305.568 -111.074 289.79 -13112.3 GPRESSURE: 2312400 804.255 106.506 -81.3738 21.0922 667.108 176.334 62.8636 157.772 -1085.35 PRESSAVG: 2312400 651.784 21.8763 -21.2161 21.8763 545.666 40.6482 -9.86768 23.8709 -1193.97 GPRESSAVG: 2312400 645.356 16.3214 -16.7976 27.5342 549.876 40.7843 -12.3719 17.5274 -1188.7 ENERGY: 2312400 6392.3960 12191.6654 5042.7499 264.7590 -113501.9984 1178.4256 1.5668 0.0000 35373.0343 -53057.4014 309.9165 -88430.4357 -52869.7017 308.5560 -11993.5925 128.6717 456818.5032 1.1602 2.1778 SMD 2312500 -25.5751 -2.75393 -15.4375 0 0 -160.464 PRESSURE: 2312500 -11861.1 -22.0647 148.084 -22.0647 -12155.2 147.446 169.785 134.27 -13271.1 GPRESSURE: 2312500 310.681 27.3878 114.688 200.728 -60.5637 43.7626 95.1194 176.809 -1365.14 PRESSAVG: 2312500 548.665 -40.2061 -92.7117 -40.2061 599.382 -9.97971 -74.0628 -25.6026 -1098 GPRESSAVG: 2312500 545.811 -37.4222 -87.3831 -44.7172 596.21 -11.5585 -66.4467 -18.2691 -1095.3 ENERGY: 2312500 6421.5800 12225.4028 4975.1355 258.3821 -113282.2860 1042.5000 1.0564 0.0000 35277.2079 -53081.0213 309.0770 -88358.2292 -52896.2943 309.3986 -12429.1167 -371.6739 456610.9540 16.6836 15.5750 SMD 2312600 -26.0464 -2.45489 -16.1225 0 0 -112.939 PRESSURE: 2312600 -11992.2 -85.1589 -225.181 -85.1589 -11484 334.47 -210.93 322.174 -13397.1 GPRESSURE: 2312600 474.096 -101.985 97.1821 2.56268 440.748 224.68 -235.164 312.867 -1303.66 PRESSAVG: 2312600 549.095 -132.629 75.4811 -132.629 642.706 41.3032 88.7316 30.3926 -1121.64 GPRESSAVG: 2312600 553.06 -130.393 72.5083 -128.928 647.625 37.3242 86.8339 34.0391 -1124.7 ENERGY: 2312600 6435.5982 12208.7959 5014.6272 227.2706 -113531.9093 1280.9512 1.6107 0.0000 35219.5137 -53143.5418 308.5715 -88363.0555 -52953.4136 309.1906 -12291.0798 -129.6044 455748.9156 23.3872 25.3294 SMD 2312700 -25.7898 -2.30643 -17.1553 0 0 -41.2529 PRESSURE: 2312700 -11520.1 -39.5953 -375.602 -39.5953 -11272.7 96.3002 -373.079 84.995 -12525.8 GPRESSURE: 2312700 917.391 -57.8125 -22.112 -101.25 830.038 160.165 -178.723 29.3775 -568.111 PRESSAVG: 2312700 567.902 -57.5303 30.7296 -57.5303 482.026 44.5907 41.4935 32.2863 -1031.58 GPRESSAVG: 2312700 575.045 -74.0888 37.3247 -54.6193 485.796 44.2242 33.0146 22.8104 -1026.78 ENERGY: 2312700 6358.8115 12345.1582 5040.3606 250.5461 -113544.8086 1356.3273 1.5244 0.0000 34987.6019 -53204.4787 306.5396 -88192.0806 -53018.4817 308.6242 -11772.8873 393.1059 453698.5832 6.1152 11.3530 SMD 2312800 -25.4888 -2.29486 -17.3313 0 0 -29.0893 PRESSURE: 2312800 -11554.5 -240.222 -406.98 -240.222 -11381.5 12.6929 -411.57 -1.14553 -12641.4 GPRESSURE: 2312800 887.26 -231.138 -263.33 -206.293 1034.78 -35.0635 -137.336 29.0848 -771.465 PRESSAVG: 2312800 600.618 -97.6979 -186.024 -97.6979 464.897 46.3507 -187.136 32.1643 -1091.38 GPRESSAVG: 2312800 590.155 -93.5471 -192.372 -95.255 463.825 49.1184 -180.162 36.9731 -1090.28 ENERGY: 2312800 6324.1696 12366.0577 5034.6211 246.2583 -113762.1772 1298.6470 1.0554 0.0000 35260.9622 -53230.4060 308.9346 -88491.3682 -53044.1936 308.7749 -11859.1520 383.5264 453396.6734 -8.6226 -12.1016 SMD 2312900 -25.5431 -2.52086 -16.7331 0 0 -70.7204 PRESSURE: 2312900 -11934.5 -560.452 184.866 -560.452 -11542.4 532.759 191.293 513.974 -12809.6 GPRESSURE: 2312900 919.521 -158.586 212.258 -244.254 768.114 318.943 218.677 349.017 -577.785 PRESSAVG: 2312900 574.555 -141.228 -59.6776 -141.228 429.811 20.0013 -61.7867 5.83685 -1076.35 GPRESSAVG: 2312900 577.907 -133.523 -62.8693 -145.682 431.874 23.5832 -66.4235 2.58168 -1078.97 ENERGY: 2312900 6440.2037 12230.2009 5031.9665 249.2993 -113613.4230 1313.0172 1.0804 0.0000 35107.9636 -53239.6915 307.5941 -88347.6551 -53055.1566 308.7784 -12095.4851 369.9504 454435.7051 -23.9964 -23.0645 SMD 2313000 -25.3785 -2.87218 -16.4565 0 0 -90.0083 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2313000 -12550.2 -545.846 -198.568 -545.846 -11802.3 105.844 -187.026 87.6286 -13219.6 GPRESSURE: 2313000 -59.9546 -417.623 -38.1241 -363.306 409.357 13.4851 -191.47 -37.0163 -1083.04 PRESSAVG: 2313000 635.969 -174.913 -27.2569 -174.913 581.165 34.0353 -17.0326 15.5053 -1136.25 GPRESSAVG: 2313000 638.418 -164.387 -20.6813 -181.38 570.291 31.8953 -20.7037 22.6301 -1127.64 TIMING: 2313000 CPU: 53812.2, 0.0232162/step Wall: 53812.2, 0.0232162/step, 23.7773 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2313000 6346.2347 12361.0144 5083.6028 247.5842 -113510.4664 1193.5178 1.2359 0.0000 35039.8288 -53237.4478 306.9972 -88277.2766 -53055.8614 308.7143 -12524.0302 -244.5465 454799.2912 26.9620 27.0230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2313000 WRITING COORDINATES TO DCD FILE AT STEP 2313000 WRITING COORDINATES TO RESTART FILE AT STEP 2313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2313000 FINISHED WRITING RESTART VELOCITIES SMD 2313100 -25.3402 -3.12497 -16.17 0 0 -109.986 PRESSURE: 2313100 -11559 -329.145 -6.63082 -329.145 -12089.9 102.304 8.68753 89.3053 -13455.2 GPRESSURE: 2313100 838.896 -157.758 -177.212 -210.188 380.064 155.123 -93.0755 -19.9616 -1112.99 PRESSAVG: 2313100 644.863 -74.0673 51.7841 -74.0673 511.634 -0.282832 67.4015 -18.2049 -1147.79 GPRESSAVG: 2313100 628.555 -88.1658 45.0646 -66.4302 517.709 -4.2294 78.9857 -19.638 -1156.67 ENERGY: 2313100 6511.4200 12217.1579 5035.3228 238.1938 -114237.0031 1632.5775 1.5984 0.0000 35430.5161 -53170.2167 310.4201 -88600.7328 -52988.0889 309.4430 -12368.0664 35.3229 454951.0427 2.9011 -3.4703 SMD 2313200 -25.7378 -2.84816 -16.1371 0 0 -112.339 PRESSURE: 2313200 -10832.1 -69.254 144.928 -69.254 -11481.8 148.951 155.756 129.262 -13161.3 GPRESSURE: 2313200 1608.08 11.0781 92.8515 -153.904 773.161 79.7663 181.083 201.813 -812.658 PRESSAVG: 2313200 758.064 -181.434 94.5704 -181.434 532.768 66.3067 104.871 53.6757 -1320.2 GPRESSAVG: 2313200 769.183 -176.025 96.6621 -183.452 529.796 73.8764 99.323 55.9039 -1320.77 ENERGY: 2313200 6448.5877 12170.8810 4986.7500 237.6564 -113741.1925 1447.8041 1.8807 0.0000 35273.4622 -53174.1705 309.0441 -88447.6326 -52990.0132 309.5733 -11825.0463 522.8596 454424.4863 -9.7907 -7.2627 SMD 2313300 -26.0107 -2.57806 -16.6371 0 0 -77.6712 PRESSURE: 2313300 -11122.9 -169.538 -119.15 -169.538 -11564 -15.1142 -114.05 -33.8685 -13509.1 GPRESSURE: 2313300 759.407 -37.7526 -22.5094 -153.954 391.281 2.97148 -0.329842 -110.688 -1664.88 PRESSAVG: 2313300 790.518 -33.7328 10.5994 -33.7328 381.773 45.5681 17.1658 26.7058 -1219.77 GPRESSAVG: 2313300 786.281 -42.5213 11.1242 -28.1653 379.739 53.0619 21.7229 20.6006 -1215 ENERGY: 2313300 6403.9000 12298.4302 5007.5864 245.1188 -113797.2562 1470.1550 2.1189 0.0000 35270.8897 -53099.0572 309.0216 -88369.9469 -52915.2507 309.5580 -12065.3227 -171.3989 454857.0410 -15.8275 -16.3258 SMD 2313400 -26.0972 -2.73398 -17.0722 0 0 -47.5084 PRESSURE: 2313400 -11586.6 112.957 -172.73 112.957 -11378.7 -24.5002 -165.684 -46.0288 -13389.1 GPRESSURE: 2313400 652.442 -5.18318 -184.269 226.413 771.855 109.059 -61.3539 -77.3838 -1276.28 PRESSAVG: 2313400 743.359 -84.7376 -3.08306 -84.7376 494.045 16.1171 9.38451 -8.99758 -1187.92 GPRESSAVG: 2313400 758.412 -72.8347 -4.80488 -94.6505 507.293 8.18982 -7.7541 -1.77107 -1197.85 ENERGY: 2313400 6447.6290 12200.8177 5064.5583 244.2811 -113400.7672 1171.9367 2.1255 0.0000 35279.5896 -52989.8293 309.0978 -88269.4189 -52799.6843 309.2732 -12118.1476 49.3374 454698.0605 16.4955 22.6170 SMD 2313500 -26.0905 -2.86689 -17.1951 0 0 -39.043 PRESSURE: 2313500 -11928.1 -189.966 -136.634 -189.966 -12159.7 31.5947 -126.146 19.3261 -13435.9 GPRESSURE: 2313500 709.051 7.15274 -71.8558 10.6373 115.865 131.358 -140.813 133.162 -1272.47 PRESSAVG: 2313500 684.061 10.4741 116.122 10.4741 510.38 -73.2095 124.715 -90.1564 -1211.72 GPRESSAVG: 2313500 680.012 0.447577 115.751 14.7721 513.496 -71.9689 128.311 -96.9644 -1204.49 ENERGY: 2313500 6547.2323 12153.5257 5082.0674 254.6061 -113556.1402 1318.2940 1.6033 0.0000 35205.6978 -52993.1136 308.4504 -88198.8115 -52809.9076 309.1808 -12507.9124 -149.1859 455568.5169 -5.7606 -3.6619 SMD 2313600 -25.9337 -2.46187 -17.1374 0 0 -43.1219 PRESSURE: 2313600 -11397.2 345.154 149.314 345.154 -11818.4 -171.43 159.524 -176.122 -13572.7 GPRESSURE: 2313600 818.548 172.979 162.297 149.977 548.551 -34.9142 276.582 2.81805 -1444.98 PRESSAVG: 2313600 672.272 -25.3008 85.1741 -25.3008 632.693 51.0925 101.609 41.6631 -1232.95 GPRESSAVG: 2313600 664.672 -18.2742 95.607 -32.206 619.361 58.2372 110.96 41.6409 -1238.95 ENERGY: 2313600 6379.8637 12332.6824 5062.3582 233.4833 -113537.0252 1372.0214 1.5457 0.0000 35119.9258 -53035.1447 307.6989 -88155.0705 -52843.4606 309.3336 -12262.7616 -25.9591 456702.8023 24.0036 15.0290 SMD 2313700 -25.5909 -2.50442 -16.7606 0 0 -69.3668 PRESSURE: 2313700 -11941 58.8046 387.2 58.8046 -11542.4 -87.4042 403.23 -102.093 -13814 GPRESSURE: 2313700 482.313 -10.9503 313.146 -91.3866 731.865 -73.3285 183.558 229.806 -1435.91 PRESSAVG: 2313700 552.254 -117.404 54.5078 -117.404 671.968 78.5852 69.3642 69.565 -1204.84 GPRESSAVG: 2313700 554.764 -115.814 57.4362 -117.284 670.46 65.5613 66.047 77.8521 -1208.24 ENERGY: 2313700 6419.3658 12330.4114 4980.3185 266.0388 -113599.5588 1471.5140 2.2252 0.0000 35161.4246 -52968.2603 308.0625 -88129.6850 -52783.7382 309.6607 -12432.4604 -73.9113 456058.2611 6.4620 5.6619 SMD 2313800 -25.3972 -2.12397 -16.5574 0 0 -83.5571 PRESSURE: 2313800 -11524.3 -137.649 -91.374 -137.649 -11297.9 145.354 -79.0821 128.192 -13216.8 GPRESSURE: 2313800 1046.16 -83.0823 -25.7872 -76.2583 785.688 83.9178 -66.9813 226.023 -943.707 PRESSAVG: 2313800 625.647 -106.168 -7.25684 -106.168 601.208 1.43813 8.67306 -13.5521 -1201.37 GPRESSAVG: 2313800 626.888 -110.273 -19.9667 -112.362 602.491 11.7968 5.35418 -10.0582 -1187.6 ENERGY: 2313800 6376.3920 12358.3854 5000.7385 235.8878 -113952.3701 1652.5407 3.1948 0.0000 35361.1344 -52964.0965 309.8123 -88325.2309 -52778.4656 310.1066 -12012.9781 296.0462 454500.9585 8.4941 13.9249 SMD 2313900 -25.4832 -1.88604 -16.3581 0 0 -97.4701 PRESSURE: 2313900 -11122.9 -287.408 64.7232 -287.408 -11565.7 270.093 82.8984 270.789 -12797.3 GPRESSURE: 2313900 1024.87 -169.947 180.37 -217.665 815.105 277.877 125.404 266.546 -516.281 PRESSAVG: 2313900 509.994 -236.526 35.3741 -236.526 661.786 125.591 52.0393 118.018 -1244.36 GPRESSAVG: 2313900 514.841 -229.074 41.6292 -223.683 660.485 124.417 59.358 104.907 -1246.56 ENERGY: 2313900 6409.0979 12252.3002 4983.1038 249.0871 -113868.1479 1693.1395 2.2970 0.0000 35335.0164 -52944.1060 309.5834 -88279.1223 -52757.2414 310.2988 -11828.6218 441.2323 455384.2158 -24.1946 -23.7451 SMD 2314000 -25.3397 -2.2875 -16.2007 0 0 -108.478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2314000 WRITING COORDINATES TO RESTART FILE AT STEP 2314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2314000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2314000 -12226.9 0.272287 -133.945 0.272287 -11705 -208.508 -122.235 -214.023 -14119.3 GPRESSURE: 2314000 132.874 6.32613 -16.8966 176.226 374.269 -22.6416 -33.5935 -80.1087 -1929.13 PRESSAVG: 2314000 509.903 -86.5454 67.3475 -86.5454 775.893 52.1027 82.0969 51.1074 -1224.96 GPRESSAVG: 2314000 502.895 -90.6742 63.2809 -89.8408 778.477 38.3323 76.3075 61.703 -1230.81 TIMING: 2314000 CPU: 53835.4, 0.02318/step Wall: 53835.4, 0.02318/step, 23.7337 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2314000 6382.3104 12267.4648 5035.7747 263.4315 -113448.5331 1223.0077 1.9354 0.0000 35286.1017 -52988.5069 309.1549 -88274.6086 -52801.4354 309.7665 -12683.7193 -473.9962 457666.4390 20.2800 16.8551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2314000 SMD 2314100 -25.3735 -2.80231 -16.2043 0 0 -108.296 PRESSURE: 2314100 -10961.9 161.726 -285.839 161.726 -11352.8 331.264 -264.196 319.767 -13748.2 GPRESSURE: 2314100 1414.48 259.191 9.67993 100.649 653.172 294.123 -339.559 311.36 -1128.9 PRESSAVG: 2314100 708.343 -109.615 31.7152 -109.615 591.172 102.509 51.1339 96.1187 -1354.93 GPRESSAVG: 2314100 708.961 -108.539 30.0689 -110.187 582.751 107.352 43.2715 90.4515 -1355.79 ENERGY: 2314100 6383.9490 12289.6313 5053.7394 246.6632 -113740.6850 1456.4772 1.6054 0.0000 35359.7731 -52948.8465 309.8003 -88308.6196 -52769.9879 310.0064 -12020.9608 312.9173 456950.0614 -18.4723 -21.3607 SMD 2314200 -25.5551 -2.20211 -16.6766 0 0 -75.5503 PRESSURE: 2314200 -11470.7 51.1754 -249.84 51.1754 -11631.2 339.121 -235.985 329.735 -13625.1 GPRESSURE: 2314200 677.623 -12.0952 87.8685 104.146 411.006 354.721 -39.4309 164.498 -1356.59 PRESSAVG: 2314200 731.17 3.27878 61.6786 3.27878 530.977 130.334 81.2732 116.31 -1295.67 GPRESSAVG: 2314200 728.305 -7.28596 72.4246 3.41781 537.586 125.898 84.5396 112.984 -1296.91 ENERGY: 2314200 6366.3357 12278.5050 5050.7283 231.6038 -113427.0006 1399.5305 1.4210 0.0000 35184.6326 -52914.2437 308.2659 -88098.8763 -52726.3654 309.6907 -12242.3417 -89.3186 457952.5889 -11.1742 -10.3407 SMD 2314300 -25.6242 -1.73135 -17.1661 0 0 -41.6131 PRESSURE: 2314300 -11207.5 -159.6 51.2039 -159.6 -11448.3 -250.436 53.3596 -264.067 -13259.5 GPRESSURE: 2314300 604.634 -101.71 -11.1949 -110.51 657.466 -124.188 141.394 -307.606 -1026.37 PRESSAVG: 2314300 701.881 -102.055 79.646 -102.055 526.672 -33.8236 96.3227 -49.1883 -1212.97 GPRESSAVG: 2314300 699.189 -89.4558 71.488 -107.235 525.376 -28.7709 103.546 -47.6707 -1222.82 ENERGY: 2314300 6403.6552 12187.5216 4990.0927 246.7886 -113459.9764 1414.2015 0.6550 0.0000 35270.1908 -52946.8711 309.0155 -88217.0618 -52759.2286 309.4452 -11971.7509 78.5760 457142.3152 5.1941 0.5815 SMD 2314400 -25.0845 -2.19249 -17.2921 0 0 -32.9279 PRESSURE: 2314400 -11436 153.563 32.1166 153.563 -11269.5 130.203 33.6997 121.221 -13262.3 GPRESSURE: 2314400 596.405 -42.7414 103.172 277.364 327.896 -42.9656 -43.3457 89.2254 -1124.57 PRESSAVG: 2314400 628.072 -67.2189 60.004 -67.2189 508.647 -29.8349 66.4456 -41.4306 -1191.7 GPRESSAVG: 2314400 628.825 -81.9874 53.4413 -57.2264 510.606 -33.3927 70.8458 -30.0547 -1183.86 ENERGY: 2314400 6454.4914 12366.1372 5044.0009 250.4559 -113349.7913 1113.7133 0.5362 0.0000 35085.0396 -53035.4168 307.3933 -88120.4564 -52851.8772 309.2674 -11989.2800 -66.7567 457060.5441 -18.3283 -14.8101 SMD 2314500 -24.9833 -2.56413 -17.1556 0 0 -42.4772 PRESSURE: 2314500 -11369.1 -97.432 -17.4909 -97.432 -11053 344.103 -4.98687 342.376 -12708.4 GPRESSURE: 2314500 923.132 -171.137 234.271 61.9277 698.266 156.236 163.895 119.171 -914.4 PRESSAVG: 2314500 635.714 -11.5009 23.8711 -11.5009 564.804 42.0599 32.0129 34.2601 -1234.56 GPRESSAVG: 2314500 651.193 -7.21378 37.8571 -18.9107 566.547 51.5386 27.9991 26.5832 -1235 ENERGY: 2314500 6446.0966 12234.4769 5026.5513 248.6151 -113525.8955 1273.0803 0.6761 0.0000 35302.7263 -52993.6728 309.3005 -88296.3992 -52806.4777 308.5098 -11710.1690 235.6657 456811.8068 -11.3484 -5.7538 SMD 2314600 -25.1863 -2.57567 -16.978 0 0 -54.8862 PRESSURE: 2314600 -11309.9 -136.699 43.2324 -136.699 -11917.8 509.957 36.8422 512.365 -13259.3 GPRESSURE: 2314600 696.359 83.8593 223.865 0.7791 17.1319 332.046 434.571 358.817 -1349.16 PRESSAVG: 2314600 555.706 -77.6387 122.448 -77.6387 473.723 104.774 124.989 105.373 -1075.88 GPRESSAVG: 2314600 547.677 -73.8091 126.535 -73.514 478.748 101.363 123.847 108.255 -1070.23 ENERGY: 2314600 6426.6564 12292.7087 5040.9836 237.1602 -113298.7354 1090.3772 0.7523 0.0000 35230.0656 -52980.0314 308.6639 -88210.0970 -52785.9485 309.4651 -12162.3157 -211.8886 456384.1169 -15.4826 -14.6028 SMD 2314700 -25.2062 -2.59759 -16.9372 0 0 -57.7897 PRESSURE: 2314700 -11028.6 109.061 -74.8604 109.061 -11502.4 31.2013 -80.8224 34.3956 -13432.6 GPRESSURE: 2314700 1122.69 73.9554 31.5034 -39.2388 711.786 107.481 73.4584 54.4679 -1009.3 PRESSAVG: 2314700 717.443 -34.4204 201.289 -34.4204 519.574 55.9997 193.23 58.0587 -1191.63 GPRESSAVG: 2314700 716.014 -33.5147 195.876 -25.7255 516.884 57.4887 190.091 40.1507 -1189.67 ENERGY: 2314700 6535.3283 12242.9126 4999.3137 242.0732 -113786.2968 1463.3032 1.0708 0.0000 35312.4634 -52989.8317 309.3858 -88302.2951 -52803.2588 310.0598 -11987.8668 275.0557 455619.3382 15.1305 14.4079 SMD 2314800 -25.6089 -2.23514 -16.8446 0 0 -64.2924 PRESSURE: 2314800 -11817.8 -238.876 108.687 -238.876 -12263.4 -168.063 87.2003 -173.781 -13534.4 GPRESSURE: 2314800 513.1 -165.921 150.543 -45.1178 116.266 -69.791 177.077 7.94195 -1352.15 PRESSAVG: 2314800 783.751 -56.6645 65.6726 -56.6645 389.979 -6.32926 53.56 -8.22846 -1218.47 GPRESSAVG: 2314800 789.456 -46.2361 68.0039 -70.1652 389.906 -11.6273 54.4483 9.25401 -1220.86 ENERGY: 2314800 6402.8115 12376.7632 5080.0131 268.4758 -113716.6433 1348.8180 2.5730 0.0000 35225.5317 -53011.6570 308.6242 -88237.1887 -52832.5893 309.7169 -12538.5549 -240.9287 455103.5637 -14.9120 -13.8327 SMD 2314900 -25.7608 -2.26699 -16.565 0 0 -83.795 PRESSURE: 2314900 -12203.4 -240.082 15.9878 -240.082 -11949.9 170.045 -5.70222 166.45 -13537.9 GPRESSURE: 2314900 427.842 50.6049 68.2345 -19.674 303.417 167.287 85.0528 35.6205 -1288.84 PRESSAVG: 2314900 744.259 -92.0256 -94.3982 -92.0256 443.964 108.988 -105.732 98.3248 -1209.73 GPRESSAVG: 2314900 732.161 -103.123 -103.649 -77.7241 441.134 122.614 -91.2076 97.2686 -1207.84 ENERGY: 2314900 6417.2376 12192.8490 5077.4935 250.3148 -113699.3162 1405.3502 2.5494 0.0000 35309.1792 -53044.3424 309.3571 -88353.5216 -52854.5904 309.6809 -12563.7224 -185.8606 455618.5231 -7.1687 -11.5165 SMD 2315000 -25.2517 -2.61253 -16.6013 0 0 -81.341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2315000 -12249.2 -414.177 17.1959 -414.177 -11452.5 -24.459 -2.52177 -20.5916 -13072 GPRESSURE: 2315000 672.798 -281.364 193.662 -204.313 752.735 -28.445 176.516 -87.9689 -881.995 PRESSAVG: 2315000 556.901 -74.5872 -0.859569 -74.5872 445.607 28.7975 -23.2855 28.4443 -1000.38 GPRESSAVG: 2315000 560.888 -68.3993 15.084 -87.2949 447.788 14.1372 -27.3696 28.2466 -1001.43 TIMING: 2315000 CPU: 53858.6, 0.0231831/step Wall: 53858.6, 0.0231831/step, 23.7305 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2315000 6435.3542 12260.4400 5093.6147 237.9430 -113724.1748 1465.0249 2.7746 0.0000 35186.3276 -53042.6958 308.2807 -88229.0234 -52858.1202 309.0231 -12257.8832 181.1796 455352.1017 0.7081 2.4154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2315000 WRITING COORDINATES TO DCD FILE AT STEP 2315000 WRITING COORDINATES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART VELOCITIES SMD 2315100 -25.2453 -2.40472 -17.0006 0 0 -53.6625 PRESSURE: 2315100 -11231.3 -296.586 -51.8938 -296.586 -11229.4 -240.479 -67.8877 -236.992 -13146.9 GPRESSURE: 2315100 841.212 -236.948 228.625 -203.565 993.698 -265.979 -57.5183 -146.65 -713.469 PRESSAVG: 2315100 566.736 -23.5263 -71.3994 -23.5263 482.38 46.4447 -90.1425 52.8419 -1071.74 GPRESSAVG: 2315100 567.581 -27.523 -70.1245 -14.6026 479.324 48.5532 -100.082 48.6588 -1074.32 ENERGY: 2315100 6311.6846 12337.1753 5067.7461 254.7361 -113665.2527 1556.7343 1.3594 0.0000 35102.1686 -53033.6483 307.5434 -88135.8169 -52848.0483 309.6097 -11869.2152 373.8138 455130.9890 -7.5400 -9.1396 SMD 2315200 -25.4945 -2.3384 -17.0754 0 0 -48.538 PRESSURE: 2315200 -11163.1 -39.1895 35.3646 -39.1895 -11722.1 -325.698 10.7629 -338.842 -13011.1 GPRESSURE: 2315200 932.979 -196.884 128.361 -147.193 595.018 -7.12714 261.261 -39.4808 -796.388 PRESSAVG: 2315200 600.039 -72.2822 11.9247 -72.2822 441.758 -43.1065 -6.05895 -48.8224 -1081.45 GPRESSAVG: 2315200 594.038 -62.2809 -2.76279 -74.4506 434.564 -33.8661 -4.59208 -39.0136 -1077.06 ENERGY: 2315200 6431.1328 12288.6306 5018.1643 247.2998 -113518.6567 1244.8101 1.8758 0.0000 35278.1298 -53008.6134 309.0850 -88286.7432 -52819.7387 309.0855 -11965.4615 243.8694 455323.5770 -13.2175 -16.1527 SMD 2315300 -25.7736 -2.87374 -16.5263 0 0 -86.7563 PRESSURE: 2315300 -11016.7 25.1656 -455.013 25.1656 -11938.8 -107.83 -464.587 -123.823 -13298.7 GPRESSURE: 2315300 784.419 121.934 -120.045 -182.542 196.525 109.367 -144.842 -68.6168 -1157.01 PRESSAVG: 2315300 685.608 -22.4514 -25.3601 -22.4514 459.464 62.6126 -44.2169 47.8347 -1084.87 GPRESSAVG: 2315300 699.654 -27.4255 -13.3252 -24.5871 460.058 55.5264 -48.9816 41.0362 -1088.72 ENERGY: 2315300 6383.6594 12379.8783 5049.4963 237.4264 -113376.6673 1111.8065 1.9711 0.0000 35162.6499 -53049.7794 308.0733 -88212.4293 -52861.9933 309.4473 -12084.7660 -58.6900 456267.6460 20.0657 23.6632 SMD 2315400 -26.225 -2.74226 -16.0412 0 0 -120.533 PRESSURE: 2315400 -11469.8 -47.3627 -313.141 -47.3627 -11883.8 -293.66 -293.632 -317.787 -13059.8 GPRESSURE: 2315400 330.09 -67.8918 -128.163 -184.546 223.943 -111.582 -96.1531 37.2638 -950.054 PRESSAVG: 2315400 765.735 -70.192 -127.623 -70.192 439.758 -104.132 -132.596 -122.337 -1196.84 GPRESSAVG: 2315400 760.1 -70.0812 -138.95 -72.3615 441.054 -102.227 -120.669 -123.164 -1192.85 ENERGY: 2315400 6362.5533 12423.3984 4959.3232 259.7281 -113537.6974 1112.5420 3.0392 0.0000 35427.8679 -52989.2452 310.3969 -88417.1131 -52802.4341 309.0629 -12137.7996 -132.0070 457531.6878 2.8852 2.7663 SMD 2315500 -25.6456 -2.64318 -16.215 0 0 -108.523 PRESSURE: 2315500 -12104.4 -313.935 99.3 -313.935 -11936.7 -188.374 89.9645 -196.084 -13212.4 GPRESSURE: 2315500 455.273 -14.5427 70.2212 -24.4414 390.142 15.04 -17.3836 -56.2582 -1084.41 PRESSAVG: 2315500 599.817 -71.3502 -20.8936 -71.3502 384.841 9.98449 -17.5134 -6.07412 -1039.33 GPRESSAVG: 2315500 604.43 -75.4857 -21.008 -57.9972 384.892 10.5423 -27.8822 -12.7905 -1047.99 ENERGY: 2315500 6434.1672 12311.7256 4968.4176 229.5793 -113502.5874 1241.1066 2.5572 0.0000 35327.7758 -52987.2580 309.5200 -88315.0338 -52802.7726 309.5482 -12417.8372 -79.6669 457695.2541 -18.2239 -19.5551 SMD 2315600 -25.1662 -2.58498 -16.9936 0 0 -54.4999 PRESSURE: 2315600 -12082.8 -189.895 98.7777 -189.895 -12035.7 -511.066 91.212 -526.175 -13077.9 GPRESSURE: 2315600 441.314 -116.361 101.934 -42.3673 -14.4525 -281.083 64.1933 -187.416 -1133.32 PRESSAVG: 2315600 638.805 -202.518 47.2617 -202.518 380.359 -141.21 36.2175 -152.99 -1018.86 GPRESSAVG: 2315600 634.134 -194.005 46.413 -209.169 375.909 -148.409 37.0512 -138.736 -1012.4 ENERGY: 2315600 6392.6845 12149.8520 4997.0347 267.2744 -113398.3967 1147.7526 2.8391 0.0000 35350.1842 -53090.7753 309.7163 -88440.9595 -52903.3821 309.5807 -12398.8084 -235.4872 457738.3658 0.1013 -0.7865 SMD 2315700 -24.7032 -2.44113 -17.5422 0 0 -16.4508 PRESSURE: 2315700 -11205.3 -327.701 -85.9741 -327.701 -11347.3 -277.271 -82.208 -293.602 -12567.2 GPRESSURE: 2315700 845.706 -150.931 -63.0129 -259.747 666.323 16.5845 23.4226 101.001 -902.661 PRESSAVG: 2315700 515.074 -159.277 67.5266 -159.277 396.967 -95.2943 70.2305 -111.681 -938.205 GPRESSAVG: 2315700 516.728 -172.642 70.0798 -157.849 397.415 -87.7085 65.5278 -119.603 -948.754 ENERGY: 2315700 6339.6948 12363.0656 5023.9944 257.0859 -113515.5938 1320.8883 3.0023 0.0000 35141.8480 -53066.0145 307.8910 -88207.8625 -52880.0835 309.1084 -11706.6113 203.1227 456958.8688 -8.7216 -11.5368 SMD 2315800 -24.5393 -1.91965 -16.7567 0 0 -71.0977 PRESSURE: 2315800 -11743.6 -35.5295 125.385 -35.5295 -12117.7 45.017 131.819 30.0044 -13127.4 GPRESSURE: 2315800 376.914 -38.0787 90.6669 -228.326 14.1345 -57.6902 233.509 40.3609 -1109.67 PRESSAVG: 2315800 618.721 -126.618 10.8589 -126.618 460.877 -37.2599 13.1943 -53.0174 -1122.09 GPRESSAVG: 2315800 615.25 -127.566 28.0014 -135.613 457.975 -48.864 16.1907 -53.4607 -1109.14 ENERGY: 2315800 6347.1998 12283.7231 5078.1980 258.2840 -113170.6096 1023.0848 1.6806 0.0000 35132.4880 -53045.9512 307.8090 -88178.4393 -52855.5029 308.9128 -12329.5512 -239.5387 457814.3428 -14.1645 -11.9709 SMD 2315900 -24.7762 -1.76071 -15.8276 0 0 -135.717 PRESSURE: 2315900 -11468 229.511 -243.747 229.511 -11420.3 118.046 -239.047 115.969 -12983.1 GPRESSURE: 2315900 451.45 97.2041 -267.743 141.661 401.344 -22.7285 -198.881 -5.10389 -1043.11 PRESSAVG: 2315900 596.943 -8.1889 -26.7881 -8.1889 294.173 -60.2792 -19.272 -70.591 -980.935 GPRESSAVG: 2315900 599.958 -2.43578 -43.1569 -14.4203 301.269 -57.7345 -22.4938 -72.0074 -988.763 ENERGY: 2315900 6419.1716 12138.6468 5044.6488 253.6079 -113580.6725 1288.5235 2.6477 0.0000 35393.4342 -53039.9922 310.0953 -88433.4264 -52851.3523 309.2683 -11957.1156 -63.4373 456674.1595 -29.9400 -29.1789 SMD 2316000 -25.2087 -1.98771 -15.2302 0 0 -177.295 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2316000 -10890.9 -290.089 -343.205 -290.089 -11257 -118.604 -351.38 -123.944 -12757.9 GPRESSURE: 2316000 1134.25 -134.6 -279.584 -145.939 825.315 -96.4232 -193.033 35.8538 -978.538 PRESSAVG: 2316000 712.012 -37.8072 -91.7778 -37.8072 473.407 -32.6887 -95.9148 -38.8293 -1084.65 GPRESSAVG: 2316000 696.625 -39.1135 -99.5321 -28.6826 479.052 -15.8131 -94.9664 -36.1682 -1079.87 TIMING: 2316000 CPU: 53881.9, 0.0233428/step Wall: 53881.9, 0.0233428/step, 23.8875 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2316000 6419.1659 12269.7156 5015.2142 247.9287 -113502.6402 1189.0348 2.4205 0.0000 35293.4242 -53065.7363 309.2190 -88359.1605 -52869.7289 309.2155 -11635.2655 327.0076 456135.7994 33.5905 31.9357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2316000 WRITING COORDINATES TO DCD FILE AT STEP 2316000 WRITING COORDINATES TO RESTART FILE AT STEP 2316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2316000 FINISHED WRITING RESTART VELOCITIES SMD 2316100 -25.3972 -2.21809 -15.2876 0 0 -173.381 PRESSURE: 2316100 -11356 -58.3369 -294.5 -58.3369 -11828.3 261.881 -301.796 255.724 -12920.1 GPRESSURE: 2316100 821.571 -239.509 -277.688 -42.4026 504.133 -119.479 22.6264 95.4149 -855.773 PRESSAVG: 2316100 524.072 -30.8293 -107.199 -30.8293 492.571 70.9549 -112.102 65.7056 -957.871 GPRESSAVG: 2316100 539.889 -28.2719 -94.4996 -33.7751 492.17 61.9953 -111.266 73.3985 -963.028 ENERGY: 2316100 6352.5626 12174.9955 5007.6574 256.7679 -113272.4002 1118.7329 2.2973 0.0000 35315.5274 -53043.8592 309.4127 -88359.3866 -52861.0843 308.7434 -12034.8055 156.6435 455538.1349 19.5908 23.0104 SMD 2316200 -25.3769 -2.36863 -16.0836 0 0 -118.145 PRESSURE: 2316200 -11628.2 234.158 -142.621 234.158 -11761.9 104.499 -154.991 94.639 -12977.1 GPRESSURE: 2316200 352.615 144.87 -305.014 63.7927 226.744 65.5716 -149.919 72.9075 -954.873 PRESSAVG: 2316200 561.217 -35.8852 -1.11472 -35.8852 420.98 113.503 -10.9162 106.239 -1009.72 GPRESSAVG: 2316200 566.02 -47.4331 -2.28093 -33.476 413.48 107.88 -2.74815 107.901 -1007.23 ENERGY: 2316200 6337.9948 12408.3826 5017.5318 237.1529 -113231.8691 1196.1051 2.1281 0.0000 34994.4666 -53038.1071 306.5998 -88032.5737 -52858.4349 309.2156 -12122.4118 -125.1712 456374.1482 -9.1755 -9.2445 LDB: ============= START OF LOAD BALANCING ============== 53931 LDB: ============== END OF LOAD BALANCING =============== 53931 SMD 2316300 -25.3417 -2.60832 -17.0276 0 0 -52.6256 PRESSURE: 2316300 -11856.7 -25.075 -205.637 -25.075 -12410.4 -215.852 -210.325 -224.38 -13763.1 GPRESSURE: 2316300 146.163 -18.4886 -113.434 23.2447 55.8284 -307.767 -187.927 -99.5579 -1580.41 PRESSAVG: 2316300 609.799 5.06341 -30.7659 5.06341 454.022 25.1187 -37.7568 15.2382 -1098.97 GPRESSAVG: 2316300 602.64 7.93321 -48.7897 7.75872 465.294 36.4251 -37.9466 1.51814 -1095.26 ENERGY: 2316300 6456.2439 12317.7754 5061.1212 246.1822 -113435.9755 1261.5508 1.0340 0.0000 35229.6954 -52862.3727 308.6607 -88092.0681 -52678.0335 309.1916 -12676.7531 -459.4714 456190.9548 -11.7153 -9.1101 LDB: ============= START OF LOAD BALANCING ============== 53933.3 LDB: TIME 53933.3 LOAD: AVG 1.544 MAX 1.59143 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25917 LDB: TIME 53933.3 LOAD: AVG 1.544 MAX 1.59143 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25917 LDB: ============== END OF LOAD BALANCING =============== 53933.3 SMD 2316400 -25.2141 -2.54631 -17.3137 0 0 -32.8139 PRESSURE: 2316400 -11614.2 -36.6388 -351.242 -36.6388 -12677.8 -416.816 -358.894 -420.185 -13505 GPRESSURE: 2316400 482.21 -259.78 -94.8446 -75.3162 -97.7901 10.0392 -123.922 -357.344 -1157.3 PRESSAVG: 2316400 643.471 -18.0839 47.5522 -18.0839 307.476 -43.6704 41.2589 -49.9711 -944.9 GPRESSAVG: 2316400 640.372 -13.8952 66.383 -17.313 303.002 -41.9773 31.9124 -40.5697 -939.644 ENERGY: 2316400 6422.5085 12268.8911 4950.4100 244.6647 -112925.4947 1013.1682 0.8762 0.0000 35164.7840 -52860.1921 308.0920 -88024.9760 -52679.4786 309.5312 -12598.9999 -257.6278 456884.0865 2.0155 1.2432 SMD 2316500 -25.2638 -1.71864 -16.9299 0 0 -59.5537 PRESSURE: 2316500 -11947 8.98252 -61.719 8.98252 -12418.6 -342.254 -68.0948 -343.662 -13246.9 GPRESSURE: 2316500 356.781 -119.216 110.23 -127.489 260.318 20.8867 -62.5174 -97.8173 -796.978 PRESSAVG: 2316500 640.499 -20.4342 -35.2529 -20.4342 293.505 -48.1619 -41.1483 -50.357 -993.605 GPRESSAVG: 2316500 640.738 -23.1916 -39.3885 -20.1001 293.871 -49.6501 -31.2284 -55.2008 -998.538 ENERGY: 2316500 6461.7391 12257.4365 4986.7615 240.2135 -113360.4484 1286.5232 1.3005 0.0000 35224.8267 -52901.6475 308.6180 -88126.4742 -52712.8777 309.5196 -12537.5096 -59.9600 455693.2885 -19.8669 -21.3096 SMD 2316600 -25.2351 -1.03204 -16.4828 0 0 -90.6822 PRESSURE: 2316600 -11748.5 25.3963 136.408 25.3963 -12221.4 -409.641 134.598 -416.452 -13170.7 GPRESSURE: 2316600 399.836 -19.2304 290.605 25.0976 251.497 -307.329 109.186 -263.974 -1023.65 PRESSAVG: 2316600 766.857 -32.8254 20.6964 -32.8254 305.84 -108.512 14.4263 -108.499 -1059.14 GPRESSAVG: 2316600 769.682 -26.9797 20.196 -42.258 309.341 -117.431 7.50393 -100.281 -1065.54 ENERGY: 2316600 6390.7500 12379.2147 4959.7516 257.0507 -113440.4713 1376.9509 2.1175 0.0000 35133.6577 -52940.9782 307.8193 -88074.6359 -52752.9640 309.5546 -12380.1996 -124.1048 456416.9326 4.5173 4.4934 SMD 2316700 -25.1694 -1.12917 -16.2662 0 0 -105.801 PRESSURE: 2316700 -11417.9 291.107 -207.554 291.107 -12090.7 -356.435 -202.772 -359.745 -12723.8 GPRESSURE: 2316700 613.993 321.549 58.6168 355.251 330.576 -352.646 -23.497 -209.863 -916.189 PRESSAVG: 2316700 591.388 5.69099 -48.4269 5.69099 374.356 -11.2163 -44.6151 -16.1886 -911.764 GPRESSAVG: 2316700 593.905 12.3768 -39.0818 6.22038 359.869 -14.2698 -44.1021 -26.5897 -909.324 ENERGY: 2316700 6216.3470 12266.0940 5034.2647 239.6769 -113080.2489 1134.8503 1.6743 0.0000 35211.7761 -52975.5654 308.5037 -88187.3415 -52784.6661 309.0007 -12077.4819 9.4602 457724.6219 17.9933 14.8165 SMD 2316800 -25.2433 -1.53993 -16.4246 0 0 -94.8646 PRESSURE: 2316800 -11361.5 -152.275 70.6408 -152.275 -11904.1 -531.997 78.9419 -543.69 -12872.5 GPRESSURE: 2316800 782.143 -176.898 217.369 -156.381 622.634 -348.065 294.547 -335.068 -1037.52 PRESSAVG: 2316800 603.031 -62.6993 -100.787 -62.6993 380.174 -105.051 -93.8656 -113.301 -944.741 GPRESSAVG: 2316800 597.795 -65.0978 -108.552 -51.3186 380.428 -95.8347 -93.8762 -104.699 -943.69 ENERGY: 2316800 6347.1738 12312.6797 5016.9442 221.6853 -113407.4015 1340.7262 1.3846 0.0000 35098.4252 -53068.3825 307.5106 -88166.8076 -52879.4215 309.4517 -12046.0158 122.4200 456268.0547 12.8212 11.5111 SMD 2316900 -25.4637 -2.0168 -16.8693 0 0 -64.0403 PRESSURE: 2316900 -11446.3 -158.165 258.207 -158.165 -11604.8 -127.951 264.739 -140.915 -12880.1 GPRESSURE: 2316900 747.594 -75.8399 393.34 -6.12924 571.441 103.979 339.285 11.3148 -1042.44 PRESSAVG: 2316900 567.449 13.752 -88.9794 13.752 395.522 -29.9043 -78.49 -42.4481 -1052.04 GPRESSAVG: 2316900 561.355 6.77024 -96.049 11.8093 400.971 -28.7844 -72.3467 -45.406 -1047.51 ENERGY: 2316900 6269.8939 12275.1961 5024.9393 247.2321 -113597.0880 1373.9952 1.6815 0.0000 35251.2776 -53152.8722 308.8498 -88404.1497 -52965.1631 308.3787 -11977.0521 92.1984 456936.9445 -29.6885 -28.3949 SMD 2317000 -25.6784 -2.52052 -17.5398 0 0 -17.5227 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2317000 -11725.4 -183.837 -63.4949 -183.837 -11848.3 -638.05 -63.2515 -645.56 -13265 GPRESSURE: 2317000 434.374 -81.0966 -10.6136 22.4408 265.438 -353.341 10.5478 -419.885 -1306.63 PRESSAVG: 2317000 587.618 28.4817 -10.5275 28.4817 403.679 -62.5151 -8.31574 -74.0884 -1035.63 GPRESSAVG: 2317000 596.64 31.6166 3.9356 29.0018 399.092 -60.7243 -15.1604 -76.2108 -1036.21 TIMING: 2317000 CPU: 53905.1, 0.0232347/step Wall: 53905.1, 0.0232347/step, 23.7704 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2317000 6329.4217 12336.8041 4980.8855 223.5415 -113287.4582 1107.2796 1.7618 0.0000 35190.5046 -53117.2595 308.3173 -88307.7641 -52930.4248 308.3811 -12279.5501 -202.2742 456483.3441 -14.7762 -13.4921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2317000 WRITING COORDINATES TO DCD FILE AT STEP 2317000 WRITING COORDINATES TO RESTART FILE AT STEP 2317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2317000 FINISHED WRITING RESTART VELOCITIES SMD 2317100 -26.1929 -2.47801 -17.7053 0 0 -6.0903 PRESSURE: 2317100 -11522.4 -120.425 65.9549 -120.425 -11305.2 9.48288 89.9653 -7.42702 -13285.1 GPRESSURE: 2317100 707.192 -64.1282 51.4401 -26.1599 711.884 96.3077 -56.2989 18.0845 -1080 PRESSAVG: 2317100 645.086 -52.6988 -7.65772 -52.6988 424.521 -110.474 -0.838204 -121.919 -1071.56 GPRESSAVG: 2317100 642.741 -54.6425 -10.3251 -57.4912 425.855 -102.544 1.94995 -125.292 -1070 ENERGY: 2317100 6273.3817 12228.0156 4978.3268 244.6093 -113379.2950 1278.8876 2.2132 0.0000 35291.4526 -53082.4083 309.2018 -88373.8608 -52892.9022 308.6567 -12037.5566 113.0267 455634.1527 -0.6513 -0.4675 SMD 2317200 -26.0062 -2.36534 -17.7054 0 0 -6.15532 PRESSURE: 2317200 -11673.3 164.382 -269.939 164.382 -11628.2 -531.267 -264.907 -537.574 -13277.1 GPRESSURE: 2317200 674.818 177.649 -117.213 189.154 186.488 -54.9354 -109.313 -255.841 -1243.05 PRESSAVG: 2317200 571.867 -88.9345 -51.3854 -88.9345 512.914 -90.5308 -44.2312 -96.146 -1097.58 GPRESSAVG: 2317200 571.574 -90.7745 -58.9453 -93.0649 514.746 -103.747 -47.1582 -94.0909 -1097.36 ENERGY: 2317200 6334.3625 12240.7378 4973.1811 244.4388 -113304.6093 1132.9745 2.4371 0.0000 35121.3314 -53255.1462 307.7113 -88376.4776 -53067.0303 308.4111 -12192.8705 -127.2463 455940.0315 -4.2677 -3.6807 SMD 2317300 -25.6082 -1.99602 -17.6963 0 0 -6.85653 PRESSURE: 2317300 -11658 -181.905 -171.551 -181.905 -11811.4 22.2708 -160.029 8.03694 -13308.7 GPRESSURE: 2317300 582.679 -322.199 -21.6849 -50.8185 493.084 220.578 -33.3577 49.0346 -996.515 PRESSAVG: 2317300 599.452 -126.541 -24.8248 -126.541 535.082 -45.883 -14.7594 -57.4003 -1136.22 GPRESSAVG: 2317300 608.184 -120.325 -21.188 -128.928 538.829 -47.3519 -9.46783 -59.1538 -1141.64 ENERGY: 2317300 6392.0076 12360.2957 5086.2938 239.7263 -113462.6714 1146.7892 2.7595 0.0000 34996.5780 -53238.2212 306.6183 -88234.7992 -53060.1558 308.3514 -12259.3567 26.4159 456121.5766 -0.5631 1.7909 SMD 2317400 -24.7911 -1.56749 -17.903 0 -0 7.43333 PRESSURE: 2317400 -11406 -121.12 -351.479 -121.12 -11790 -245.114 -342.54 -267.297 -13023.1 GPRESSURE: 2317400 707.991 -107.77 -210.749 -84.8508 435.943 -150.09 -284.873 -36.1941 -928.984 PRESSAVG: 2317400 676.932 -65.9656 8.98972 -65.9656 496.61 -72.24 22.4082 -90.8917 -1147.94 GPRESSAVG: 2317400 671.072 -63.4795 17.5525 -60.9724 493.356 -66.2041 19.0186 -86.9035 -1146.84 ENERGY: 2317400 6351.4502 12226.9833 5018.3064 244.0010 -113337.1833 1239.8198 2.7414 0.0000 35052.0101 -53201.8710 307.1039 -88253.8811 -53026.0152 307.9678 -12073.0335 71.6503 456393.6163 8.5324 5.8622 SMD 2317500 -24.364 -1.1395 -17.7278 0 0 -4.80591 PRESSURE: 2317500 -11743.7 52.1266 -190.327 52.1266 -11669.9 -30.3271 -171.081 -49.8143 -12793 GPRESSURE: 2317500 453.118 63.1317 -186.58 38.0614 518.406 127.497 27.4177 45.6145 -913.126 PRESSAVG: 2317500 562.608 -97.5951 -16.681 -97.5951 442.143 12.3448 -3.1955 -7.59836 -1079.68 GPRESSAVG: 2317500 560.616 -92.7491 -18.1171 -95.0025 445.281 9.78822 -11.907 -14.6658 -1078.1 ENERGY: 2317500 6349.2683 12286.7905 5034.7662 226.5371 -113645.7348 1356.4365 2.5495 0.0000 35278.8085 -53110.5782 309.0910 -88389.3868 -52932.9935 308.8247 -12068.8832 19.4659 455291.1812 -24.9777 -24.0667 SMD 2317600 -24.8625 -1.35464 -18.0217 0 -0 15.5418 PRESSURE: 2317600 -11767 -47.6184 -291.838 -47.6184 -11861.2 -169.82 -288.748 -174.939 -13177.2 GPRESSURE: 2317600 696.855 -172.644 -188.41 -231.609 641.735 24.8879 -246.414 131.888 -1017.35 PRESSAVG: 2317600 619.842 14.1974 -125.087 14.1974 537.119 -59.1384 -118.214 -67.8356 -1088.64 GPRESSAVG: 2317600 618.586 6.60379 -130.681 16.3371 540.37 -66.6228 -105.624 -57.6209 -1086.99 ENERGY: 2317600 6444.4495 12265.1789 4960.5714 239.5332 -113550.5839 1334.2626 0.9485 0.0000 35223.5146 -53082.1251 308.6065 -88305.6397 -52900.0175 309.3298 -12268.4748 107.0799 453232.1519 22.7732 23.9901 SMD 2317700 -25.7287 -1.64265 -18.1327 0 -0 23.1827 PRESSURE: 2317700 -12700 315.475 -134.292 315.475 -12115.3 -181.781 -124.146 -208.863 -13751.5 GPRESSURE: 2317700 -363.073 314.443 64.968 249.665 375.748 -2.06527 -19.884 -125.529 -1619.78 PRESSAVG: 2317700 634.104 -25.9274 -117.668 -25.9274 441.546 -22.4415 -115.932 -36.4335 -1113.83 GPRESSAVG: 2317700 638.954 -30.4622 -118.557 -29.4159 439.727 -25.2899 -112.734 -34.4753 -1116.69 ENERGY: 2317700 6401.3762 12234.2714 5068.9991 253.5717 -113084.5829 831.0009 1.1443 0.0000 35164.5534 -53129.6659 308.0899 -88294.2193 -52941.1692 308.6828 -12855.6402 -535.6999 454538.3257 -12.7279 -12.6699 SMD 2317800 -25.9567 -2.1025 -17.9327 0 -0 9.22287 PRESSURE: 2317800 -11440.6 -111.675 -13.1226 -111.675 -11907 -272.239 5.35077 -294.488 -13303.5 GPRESSURE: 2317800 998.49 -86.3798 170.19 -134.357 438.224 -50.0093 166.654 -98.4443 -1049.54 PRESSAVG: 2317800 586.55 -72.9211 -52.3274 -72.9211 494.114 -4.23163 -37.3206 -27.2062 -1041.22 GPRESSAVG: 2317800 579.818 -74.3824 -60.1992 -70.14 489.694 9.43889 -41.887 -22.7478 -1041.56 ENERGY: 2317800 6408.7082 12310.1927 5069.4912 243.7286 -113445.4241 1138.2715 1.6453 0.0000 35153.9578 -53119.4288 307.9971 -88273.3867 -52929.6814 308.5215 -12216.9960 129.0567 454393.5939 13.1494 9.3180 SMD 2317900 -25.9312 -2.09436 -18.1118 0 -0 21.5959 PRESSURE: 2317900 -12484.8 16.7825 3.04911 16.7825 -11698.5 -213.085 12.6917 -226.429 -12965.7 GPRESSURE: 2317900 281.699 -238.904 199.73 20.7823 472.473 -54.8125 38.8267 -99.3755 -1152.85 PRESSAVG: 2317900 622.612 -33.1946 -53.413 -33.1946 483.729 -37.3722 -44.7556 -51.1411 -1107.46 GPRESSAVG: 2317900 623.694 -28.6796 -51.1509 -33.2382 484.494 -41.3784 -43.541 -61.7372 -1108.66 ENERGY: 2317900 6456.3670 12209.9467 5021.2678 255.2506 -113363.8144 1137.1884 1.4827 0.0000 35142.1411 -53140.1700 307.8936 -88282.3110 -52949.8496 309.3948 -12382.9807 -132.8941 455292.9192 -0.3733 -0.1579 SMD 2318000 -25.4722 -1.72641 -17.8752 0 -0 5.08845 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2318000 -11430.1 -109.609 -85.7146 -109.609 -11525.2 -26.8355 -91.3933 -35.4241 -13130.5 GPRESSURE: 2318000 628.019 -61.7702 153.468 50.0536 495.182 235.272 175.325 131.508 -1387.09 PRESSAVG: 2318000 720.248 -166.529 -7.79422 -166.529 474.528 113.217 -3.65112 98.9862 -1232.35 GPRESSAVG: 2318000 716.39 -169.312 -5.61947 -156.464 474.067 106.231 -10.6354 96.5915 -1234.32 TIMING: 2318000 CPU: 53928.3, 0.0231728/step Wall: 53928.3, 0.0231728/step, 23.7007 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2318000 6348.7674 12216.6086 5013.1899 240.4889 -113686.0505 1269.5744 2.1132 0.0000 35428.7808 -53166.5274 310.4049 -88595.3082 -52980.0074 308.5414 -12028.6036 -87.9628 455546.5556 -12.5240 -14.6200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2318000 WRITING COORDINATES TO DCD FILE AT STEP 2318000 WRITING COORDINATES TO RESTART FILE AT STEP 2318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2318000 FINISHED WRITING RESTART VELOCITIES SMD 2318100 -25.2255 -1.56205 -17.3245 0 0 -33.2475 PRESSURE: 2318100 -11229.1 28.7595 -6.95795 28.7595 -12110.8 355.57 -6.31063 346.904 -13387 GPRESSURE: 2318100 932.81 177.972 63.4093 72.2073 366.461 384.482 43.9813 431.855 -1335.25 PRESSAVG: 2318100 657.109 -49.2388 4.63816 -49.2388 410.61 28.1398 4.53362 18.4574 -1128.58 GPRESSAVG: 2318100 650.98 -47.115 6.0403 -57.4477 416.512 27.8412 8.77405 26.1813 -1123.74 ENERGY: 2318100 6367.2180 12239.4042 5017.1986 230.0575 -113528.5824 1300.6256 1.2453 0.0000 35107.7448 -53265.0885 307.5922 -88372.8333 -53079.0740 308.5960 -12242.3006 -11.9936 455436.3187 -20.2883 -18.7500 SMD 2318200 -25.0609 -1.35965 -17.0351 0 0 -53.4246 PRESSURE: 2318200 -11658 -389.773 -166.12 -389.773 -11806.2 99.0585 -160.298 87.1386 -12686 GPRESSURE: 2318200 872.975 -184.833 -17.2962 -289.856 465.436 133.668 -279.005 237.759 -676.439 PRESSAVG: 2318200 781.128 -81.1613 -86.4042 -81.1613 446.874 13.3797 -77.6228 4.99562 -1224.32 GPRESSAVG: 2318200 801.376 -80.0977 -91.3952 -68.6183 442.982 15.9521 -72.5063 8.11395 -1223.34 ENERGY: 2318200 6363.7672 12280.7061 5017.1871 251.6401 -113964.9664 1509.3405 2.0683 0.0000 35234.1232 -53306.1339 308.6995 -88540.2571 -53122.5043 308.2682 -12050.0727 220.6574 454185.7617 1.2285 7.0059 SMD 2318300 -25.5665 -1.2533 -17.0213 0 0 -54.4536 PRESSURE: 2318300 -11166 -232.139 -259.349 -232.139 -11734.8 133.319 -234.205 116.022 -12887.4 GPRESSURE: 2318300 1162.56 -263.373 -228.419 -43.4809 571.561 224.419 -278.331 114.301 -828.088 PRESSAVG: 2318300 631.154 -85.7135 -123.327 -85.7135 488.77 116.684 -116.745 106.848 -1062.83 GPRESSAVG: 2318300 617.638 -76.6562 -121.409 -99.1737 483.903 119.875 -114.887 103.535 -1060.98 ENERGY: 2318300 6419.7964 12178.8297 5061.0141 256.6664 -113742.4550 1511.8556 1.8755 0.0000 35080.9699 -53231.4473 307.3576 -88312.4172 -53047.1596 308.8050 -11929.3764 302.0108 454519.0190 19.0297 13.5204 SMD 2318400 -25.3767 -1.57271 -17.0854 0 0 -50.0634 PRESSURE: 2318400 -11617 -330.276 -149.492 -330.276 -11832.4 21.1626 -132.512 16.1648 -13664.4 GPRESSURE: 2318400 630.007 -39.6882 -77.0178 -90.6259 215.146 -46.5298 -24.3442 106.449 -1386.32 PRESSAVG: 2318400 699.519 -93.01 -97.2652 -93.01 460.535 40.6219 -84.0976 33.2079 -1121.36 GPRESSAVG: 2318400 703.356 -96.0198 -91.6669 -88.332 458.543 45.5 -97.5498 26.9465 -1121.84 ENERGY: 2318400 6318.6571 12205.2803 5052.6818 239.6167 -113616.5476 1402.0136 2.3972 0.0000 35292.8305 -53103.0704 309.2138 -88395.9009 -52915.4608 308.5518 -12371.2426 -180.3898 455598.1354 12.8994 13.3533 SMD 2318500 -25.5521 -1.41278 -17.2467 0 0 -38.9268 PRESSURE: 2318500 -11985.4 -366.469 -254.096 -366.469 -11837.9 -119.342 -232.561 -124.489 -13393.6 GPRESSURE: 2318500 288.606 -140.135 -113.603 -226.58 144.421 39.8065 -114.249 -178.912 -1463.01 PRESSAVG: 2318500 737.283 -61.669 -166.455 -61.669 473.776 61.3799 -150.241 58.2801 -1112.43 GPRESSAVG: 2318500 737.667 -67.7772 -163.46 -71.7852 480.564 61.3037 -142.025 57.037 -1116.49 ENERGY: 2318500 6441.0820 12229.1862 4979.8686 256.6297 -113298.1402 1050.5977 2.9276 0.0000 35274.3525 -53063.4959 309.0519 -88337.8484 -52875.0272 309.4445 -12405.6325 -343.3274 456405.6292 32.8768 33.9144 SMD 2318600 -25.539 -1.44323 -17.3453 0 0 -32.1456 PRESSURE: 2318600 -11219.7 -202.465 -310.587 -202.465 -11453.2 -408.815 -294.78 -410.137 -13310.5 GPRESSURE: 2318600 834.815 -128.103 -157.274 -106.374 702.307 -331.053 -229.716 -56.6788 -1167.93 PRESSAVG: 2318600 642.078 -123.086 -99.4053 -123.086 487.833 15.3761 -73.3139 4.5154 -1142.91 GPRESSAVG: 2318600 639.191 -133.554 -104.39 -114.037 487.308 1.67758 -81.8147 14.383 -1148.55 ENERGY: 2318600 6337.6570 12288.2755 4976.2237 245.7516 -113361.0004 1209.8608 2.2453 0.0000 35233.1141 -53067.8724 308.6906 -88300.9865 -52873.5456 308.8440 -11994.4936 123.0636 455813.7187 -4.3331 -7.3515 SMD 2318700 -25.5043 -2.14414 -17.2057 0 0 -41.9176 PRESSURE: 2318700 -11618.4 -156.069 -565.493 -156.069 -11682.9 13.8824 -554.63 7.38243 -12777.5 GPRESSURE: 2318700 701.304 -228.565 -266.959 -65.237 528.896 27.8599 -349.122 76.1179 -617.967 PRESSAVG: 2318700 739.605 -38.7061 -163.931 -38.7061 454.985 136.623 -149.203 133.432 -1179.72 GPRESSAVG: 2318700 733.975 -30.7793 -165.751 -50.2761 453.957 137.941 -145.082 135.934 -1166.63 ENERGY: 2318700 6290.3729 12313.1544 5026.1385 248.0806 -113715.4244 1463.0591 1.3057 0.0000 35321.2449 -53052.0684 309.4628 -88373.3133 -52866.6065 309.5104 -12026.2479 204.0775 455743.8819 4.9576 7.1012 SMD 2318800 -25.8509 -2.63903 -17.2142 0 0 -41.3958 PRESSURE: 2318800 -11346.3 -423.247 -241.916 -423.247 -11725 110.293 -227.403 100.295 -13170.4 GPRESSURE: 2318800 815.702 -217.51 -215.372 -311.716 625.574 75.4831 -270.737 168.318 -1104.11 PRESSAVG: 2318800 680.407 -119.763 -160.084 -119.763 410.335 119.268 -141.949 110.922 -1093.01 GPRESSAVG: 2318800 694.168 -115.602 -163.742 -111.064 409.956 132.983 -144.244 94.5441 -1097.14 ENERGY: 2318800 6300.3441 12176.6698 5018.3922 251.6686 -113660.6144 1427.8961 2.1893 0.0000 35442.1013 -53041.3529 310.5216 -88483.4542 -52849.4298 309.5573 -12080.5265 112.3889 456539.5087 -0.7544 2.3286 SMD 2318900 -26.0528 -2.67588 -17.5301 0 0 -19.516 PRESSURE: 2318900 -11731.5 236.661 -320.493 236.661 -12461.4 -69.9175 -309.428 -81.2061 -13450.6 GPRESSURE: 2318900 609.197 208.686 -279.401 162.313 -21.8177 -40.8395 -314.887 86.3934 -1246.68 PRESSAVG: 2318900 753.216 -51.7184 -169.264 -51.7184 408.549 37.3139 -155.409 26.3611 -1149.82 GPRESSAVG: 2318900 741.311 -48.9358 -161.441 -56.422 408.204 29.0323 -144.906 34.4497 -1153.47 ENERGY: 2318900 6484.8792 12223.6454 4994.0810 246.4254 -113507.9501 1304.2602 2.5720 0.0000 35267.3719 -52984.7149 308.9908 -88252.0869 -52801.0362 309.1465 -12547.8449 -219.7658 456071.5804 3.9829 -1.3176 SMD 2319000 -25.8795 -2.45915 -17.4976 0 0 -21.8476 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2319000 -11723.5 -285.52 -505.275 -285.52 -12451 167.157 -497.766 161.88 -13322.1 GPRESSURE: 2319000 484.398 -109.239 -234.06 -89.1999 160.286 189.086 -176.578 60.3162 -1127.14 PRESSAVG: 2319000 647.947 -44.7988 -129.143 -44.7988 399.142 7.3238 -117.948 -4.47309 -1013.46 GPRESSAVG: 2319000 653.931 -60.8097 -126.846 -46.595 394.122 7.89461 -127.305 -7.11301 -1013.39 TIMING: 2319000 CPU: 53951.6, 0.0232901/step Wall: 53951.6, 0.0232901/step, 23.8142 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2319000 6430.1888 12137.5808 5026.6986 244.3376 -113420.1574 1232.3340 1.6419 0.0000 35425.3562 -52922.0195 310.3749 -88347.3757 -52738.0143 309.3775 -12498.8945 -160.8201 454996.6063 11.2078 11.5538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2319000 WRITING COORDINATES TO DCD FILE AT STEP 2319000 WRITING COORDINATES TO RESTART FILE AT STEP 2319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2319000 FINISHED WRITING RESTART VELOCITIES SMD 2319100 -25.8863 -2.01792 -17.5459 0 0 -18.5577 PRESSURE: 2319100 -10742.4 -325.135 -207.543 -325.135 -11608.1 481.981 -178.344 473.587 -12848.5 GPRESSURE: 2319100 1198.12 -252.159 -37.331 -63.9958 618.715 339.168 17.0638 232.478 -834.789 PRESSAVG: 2319100 711.194 -118.551 -157.119 -118.551 365.013 113.532 -137.001 107.023 -1073.94 GPRESSAVG: 2319100 707.114 -113.872 -149.449 -110.701 368.243 119.277 -140.509 99.8782 -1070.04 ENERGY: 2319100 6434.9870 12312.0939 5029.8988 235.7449 -113590.5918 1327.1111 1.4130 0.0000 35323.5332 -52925.8099 309.4828 -88249.3431 -52744.1288 310.5627 -11732.9994 327.3481 454866.7539 0.7549 1.7721 SMD 2319200 -25.1515 -2.30168 -17.2643 0 0 -38.1945 PRESSURE: 2319200 -11163.1 -285.976 -321.384 -285.976 -11621.3 160.766 -315.377 165.245 -12671.6 GPRESSURE: 2319200 887.764 -108.34 -68.1128 -82.3012 652.253 108.295 -105.612 47.7336 -635.614 PRESSAVG: 2319200 717.057 -71.3893 -139.66 -71.3893 357.174 120.804 -128.734 123.093 -1073.14 GPRESSAVG: 2319200 717.423 -57.4889 -153.382 -75.3598 354.389 112.751 -122.344 127.387 -1073.5 ENERGY: 2319200 6345.7889 12282.9481 5035.5752 242.7748 -113447.6679 1310.2081 1.4409 0.0000 35343.0245 -52885.9074 309.6536 -88228.9319 -52699.1040 310.7283 -11818.6592 301.4678 454337.0312 0.3640 -0.5610 SMD 2319300 -25.1389 -1.84672 -16.5184 0 0 -90.0843 PRESSURE: 2319300 -11349.6 83.3268 -143.232 83.3268 -11761.3 -187.288 -153.184 -191.622 -13095.9 GPRESSURE: 2319300 555.281 58.4438 38.4255 -26.732 443.886 -261.529 -4.73387 -120.111 -887.133 PRESSAVG: 2319300 655.72 -98.3733 30.203 -98.3733 387.766 90.7315 29.6392 91.752 -1043.83 GPRESSAVG: 2319300 662.106 -113.209 35.9922 -93.2374 395.393 94.6265 26.5223 90.8368 -1047.31 ENERGY: 2319300 6377.9485 12303.7467 4974.0351 243.4412 -113154.4276 1155.6737 1.3734 0.0000 35236.7997 -52861.4093 308.7229 -88098.2090 -52673.4552 310.1313 -12068.9684 37.3445 455097.5787 -0.1135 3.3965 SMD 2319400 -25.323 -1.97884 -15.7667 0 0 -142.386 PRESSURE: 2319400 -11251 -231.164 -190.761 -231.164 -11596.3 -5.25484 -201.33 -16.0581 -12934.4 GPRESSURE: 2319400 929.937 -151.161 13.7721 -176.231 799.131 165.601 57.6944 39.8276 -911.838 PRESSAVG: 2319400 645.03 -129.418 -108.732 -129.418 492.123 53.1635 -116.931 43.1332 -1180.79 GPRESSAVG: 2319400 644.579 -121.924 -108.016 -132.942 497.277 52.9524 -112.563 56.0703 -1173.93 ENERGY: 2319400 6382.9979 12148.0944 4964.0765 244.9837 -113043.7403 1121.6580 1.0328 0.0000 35390.7680 -52790.1288 310.0719 -88180.8968 -52598.6779 309.0206 -11927.2271 272.4098 456036.5287 -14.5454 -10.6905 SMD 2319500 -25.3268 -2.37164 -15.9549 0 0 -129.374 PRESSURE: 2319500 -11888.2 -127.058 -113.293 -127.058 -12489.4 196.612 -121.557 186.887 -13917.9 GPRESSURE: 2319500 422.383 71.0005 -49.7473 -222.428 -35.204 342.748 -115.22 213.907 -1511.95 PRESSAVG: 2319500 748.729 -126.986 29.6872 -126.986 370.762 -110.187 19.1554 -119.33 -1204.08 GPRESSAVG: 2319500 743.385 -118.135 31.1824 -123.472 364.3 -111.144 15.4563 -118.741 -1201.81 ENERGY: 2319500 6391.7142 12183.4155 4992.5441 256.5743 -112932.5151 938.6026 1.6310 0.0000 35302.7988 -52865.2346 309.3012 -88168.0334 -52671.8669 309.2720 -12765.1759 -374.9250 455944.8056 -28.1950 -31.3759 SMD 2319600 -25.4352 -2.58701 -16.4258 0 0 -96.7286 PRESSURE: 2319600 -11956.9 -194.597 208.807 -194.597 -12030.9 -75.6831 215.711 -87.122 -13988.5 GPRESSURE: 2319600 447.449 -274.589 162.875 -315.396 300.826 -60.9481 97.5314 93.3622 -1581.87 PRESSAVG: 2319600 710.962 -55.3745 98.4785 -55.3745 427.68 14.1224 95.5745 4.09057 -1115.69 GPRESSAVG: 2319600 719.807 -60.9215 87.6985 -52.7478 421.041 16.6805 91.2438 3.26013 -1125.17 ENERGY: 2319600 6421.1945 12350.5756 5014.4781 259.9760 -113110.3997 1071.5125 0.8060 0.0000 35251.2176 -52740.6393 308.8492 -87991.8569 -52549.1786 309.3845 -12658.7653 -277.8654 455413.8115 7.6509 5.2265 SMD 2319700 -25.7135 -2.73279 -16.9849 0 0 -57.9519 PRESSURE: 2319700 -11718.3 19.5839 -258.268 19.5839 -11907.4 -12.7338 -252.32 -32.7474 -12961.4 GPRESSURE: 2319700 396.432 70.0381 -227.503 -12.909 462.18 -32.2311 -248.713 18.5288 -947.264 PRESSAVG: 2319700 705.799 -74.7485 -21.7294 -74.7485 550.677 87.7721 -15.4341 76.3105 -1211.63 GPRESSAVG: 2319700 701.021 -77.9818 -21.8242 -79.4113 550.018 84.4487 -14.2675 74.4962 -1214.9 ENERGY: 2319700 6438.4505 12251.7902 5035.3572 243.0315 -113005.1669 1074.1899 1.2851 0.0000 35220.3014 -52740.7612 308.5784 -87961.0625 -52558.4865 309.1455 -12195.7203 -29.5507 455845.2557 14.9473 12.0453 SMD 2319800 -26.1642 -2.45547 -17.806 0 0 -0.974317 PRESSURE: 2319800 -11588.7 39.9129 -120.289 39.9129 -11954.3 -23.6368 -86.4276 -44.3236 -13768.5 GPRESSURE: 2319800 440.508 261.969 34.1769 5.21256 404.118 123.745 -89.5884 12.1171 -1722.27 PRESSAVG: 2319800 541.693 -21.6416 -50.1634 -21.6416 579.8 -42.1927 -38.9644 -58.3328 -1157.61 GPRESSAVG: 2319800 532.747 -15.0191 -44.5751 -21.1968 579.19 -34.0015 -30.8954 -65.0108 -1152.04 ENERGY: 2319800 6412.2541 12280.1436 5042.6638 252.3817 -113023.5253 1061.3158 0.9586 0.0000 35184.8644 -52788.9432 308.2679 -87973.8076 -52598.8933 309.9868 -12437.1599 -292.5465 455506.6815 -12.0374 -13.3685 SMD 2319900 -26.0124 -2.46385 -17.7584 0 0 -4.34603 PRESSURE: 2319900 -11014.1 19.3043 -298.199 19.3043 -11073.6 -381.9 -292.427 -395.881 -12641 GPRESSURE: 2319900 1240.89 94.2608 -221.873 36.9302 1101.41 -146.897 -340.34 -235.286 -256.495 PRESSAVG: 2319900 658.203 115.5 -87.5361 115.5 497.512 -102.396 -82.1768 -114.858 -1114.52 GPRESSAVG: 2319900 665.735 112.021 -84.3947 116.342 498.298 -107.586 -85.2373 -110.091 -1112.68 ENERGY: 2319900 6365.7717 12267.0266 4971.1195 255.3355 -113231.8656 1359.8768 1.1834 0.0000 35166.5664 -52844.9857 308.1076 -88011.5521 -52653.7086 309.8747 -11576.2328 695.2696 453719.2319 13.7322 17.1171 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2320000 -25.4583 -2.60416 -17.5867 0 0 -16.3487 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2320000 -11578.4 357.909 -177.346 357.909 -11771 -257.266 -170.383 -269.059 -13290.8 GPRESSURE: 2320000 436.12 63.5693 -6.45294 -20.0986 191.778 -29.9441 62.428 -34.1139 -1105.71 PRESSAVG: 2320000 719.089 129.32 -101.415 129.32 501.55 -103.17 -91.1609 -115.32 -1234.86 GPRESSAVG: 2320000 721.628 116.193 -107.441 116.568 503.72 -100.076 -89.8371 -117.513 -1234.59 TIMING: 2320000 CPU: 53974.9, 0.0233155/step Wall: 53974.9, 0.0233155/step, 23.8336 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320000 6410.9561 12291.6436 4990.6034 250.2429 -113193.9293 1105.6595 1.0504 0.0000 35321.8363 -52821.9371 309.4680 -88143.7735 -52639.0355 308.7527 -12213.3846 -159.2717 455544.1642 -4.7409 -3.0799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2320000 WRITING COORDINATES TO DCD FILE AT STEP 2320000 WRITING COORDINATES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART VELOCITIES SMD 2320100 -25.4392 -2.93656 -17.0797 0 0 -51.6442 PRESSURE: 2320100 -11109.4 -203.638 -73.695 -203.638 -11684.7 -323.596 -74.7296 -330.492 -13618.8 GPRESSURE: 2320100 986.157 -259.256 127.687 -92.4457 405.526 -140.909 82.4444 -220.188 -1261.33 PRESSAVG: 2320100 816.095 17.2617 -39.1983 17.2617 505.168 -80.7046 -38.5963 -90.9212 -1318.26 GPRESSAVG: 2320100 816.73 24.1807 -46.8194 29.2059 500.741 -90.0415 -31.4845 -87.8435 -1321.45 ENERGY: 2320100 6385.6130 12298.3399 5056.5206 243.4532 -113404.0188 1170.4995 1.3356 0.0000 35422.7901 -52825.4669 310.3525 -88248.2570 -52636.9040 309.7295 -12137.6424 43.4525 454594.9827 1.0021 -1.3255 SMD 2320200 -25.5064 -2.55629 -17.1838 0 0 -44.4773 PRESSURE: 2320200 -11065.7 85.7799 128.282 85.7799 -11675.1 -26.9204 136.456 -42.8252 -13800.2 GPRESSURE: 2320200 1027.76 22.1171 289.45 49.9687 505.455 -175.423 158.987 -236.301 -1397.33 PRESSAVG: 2320200 896.232 -16.4297 15.5377 -16.4297 532.546 -39.7964 18.5215 -48.4134 -1356.67 GPRESSAVG: 2320200 900.605 -15.7011 20.3648 -16.4253 537.458 -38.8985 17.6421 -43.1356 -1356.7 ENERGY: 2320200 6379.7983 12322.0772 5038.9368 261.2559 -112963.7100 943.1239 1.6407 0.0000 35141.2660 -52875.6111 307.8859 -88016.8772 -52693.3714 309.3455 -12180.3280 45.2937 455155.3878 24.0370 27.1204 LDB: ============= START OF LOAD BALANCING ============== 54024 LDB: ============== END OF LOAD BALANCING =============== 54024 SMD 2320300 -25.9304 -2.22787 -16.9692 0 0 -59.4616 PRESSURE: 2320300 -11620.8 243.332 -64.6773 243.332 -11448.4 43.4179 -49.2377 25.5438 -14256.7 GPRESSURE: 2320300 1027.37 120.136 -184.679 100.393 752.755 3.4006 -207.97 -23.7929 -1737.84 PRESSAVG: 2320300 824.316 -76.5987 40.0301 -76.5987 506.814 73.8359 49.8012 58.8321 -1351.59 GPRESSAVG: 2320300 815.922 -74.7677 45.6755 -78.4805 514.848 73.6756 36.2393 50.9849 -1352.17 ENERGY: 2320300 6388.3173 12207.5482 5021.9870 244.6333 -113397.9146 1287.9369 0.8191 0.0000 35352.4524 -52894.2205 309.7362 -88246.6729 -52705.3861 309.1319 -12441.9859 14.0930 454593.5964 -6.8182 -7.1321 LDB: ============= START OF LOAD BALANCING ============== 54026.3 LDB: TIME 54026.3 LOAD: AVG 1.54864 MAX 1.58879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26649 LDB: TIME 54026.3 LOAD: AVG 1.54864 MAX 1.58879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26649 LDB: ============== END OF LOAD BALANCING =============== 54026.3 SMD 2320400 -25.8341 -2.03708 -17.5026 0 0 -22.4699 PRESSURE: 2320400 -11397.5 226.682 -105.598 226.682 -10817.9 151.408 -98.6728 129.2 -13495.8 GPRESSURE: 2320400 927.07 -7.34372 -14.9737 97.1155 1120.15 34.2115 -206.504 112.234 -1178.39 PRESSAVG: 2320400 701.359 21.9829 -51.4828 21.9829 674.166 26.4872 -34.347 5.96109 -1327.51 GPRESSAVG: 2320400 700.231 15.8929 -54.7139 18.1945 656.734 33.72 -30.2238 -4.29666 -1328.55 ENERGY: 2320400 6374.3001 12326.4219 4984.7730 238.8180 -113003.7048 1152.9334 3.1207 0.0000 35018.9946 -52904.3431 306.8147 -87923.3376 -52726.5816 308.9925 -11903.7321 289.6090 455911.3193 16.0050 9.4716 SMD 2320500 -25.8115 -1.98148 -17.7391 0 0 -6.10403 PRESSURE: 2320500 -11590.9 -7.40591 -47.9613 -7.40591 -11509.6 590.313 -36.2366 576.803 -13250.8 GPRESSURE: 2320500 605.062 -99.8576 30.2007 143.762 647.655 281.236 -54.9028 280.719 -1162.72 PRESSAVG: 2320500 586.719 24.0932 59.9763 24.0932 549.317 49.5818 67.9146 30.7468 -1189.15 GPRESSAVG: 2320500 582.726 38.8111 64.4982 22.9461 557.535 40.9997 68.8072 39.2937 -1186.87 ENERGY: 2320500 6311.6076 12296.7220 4994.3876 256.3124 -113333.2340 1302.5117 2.6154 0.0000 35249.3094 -52919.7680 308.8325 -88169.0773 -52733.3705 309.1237 -12117.0736 29.9987 456077.5731 -17.7044 -15.5367 SMD 2320600 -25.69 -1.90939 -17.1952 0 0 -43.9683 PRESSURE: 2320600 -11516.6 -94.5809 147.44 -94.5809 -11203.1 378.123 157.938 357.449 -12835.3 GPRESSURE: 2320600 870.913 -87.9851 29.4231 -174.544 804.714 360.323 222.673 243.373 -668.372 PRESSAVG: 2320600 662.898 8.34591 24.0893 8.34591 535.196 122.249 38.425 106.769 -1159.77 GPRESSAVG: 2320600 670.769 3.69193 12.8334 12.2789 540.176 125.244 48.5077 105.89 -1157.99 ENERGY: 2320600 6338.3379 12299.2404 4993.5665 240.6538 -113439.7015 1311.6956 1.3808 0.0000 35315.4012 -52939.4251 309.4116 -88254.8264 -52753.4606 309.4661 -11851.6787 335.7518 454938.1054 12.7734 17.6530 SMD 2320700 -25.2696 -2.10369 -16.7749 0 0 -73.239 PRESSURE: 2320700 -11731.6 -55.7921 -178.394 -55.7921 -11468.4 251.853 -170.644 232.844 -13930.6 GPRESSURE: 2320700 648.53 -77.7631 -71.4757 -117.845 669.489 233.664 -158.406 228.942 -1409.5 PRESSAVG: 2320700 642.005 19.7893 -30.4617 19.7893 452.991 131.499 -22.292 109.641 -1135.3 GPRESSAVG: 2320700 651.06 18.3232 -22.428 13.98 449.608 133.042 -22.8846 109.889 -1136.87 ENERGY: 2320700 6390.0744 12026.1248 5028.5109 253.2574 -113024.5201 963.9595 3.2651 0.0000 35433.2783 -52926.0497 310.4443 -88359.3281 -52740.4294 309.5867 -12376.8573 -30.4932 455694.3133 -13.4328 -12.0675 SMD 2320800 -25.0036 -2.17339 -16.655 0 0 -81.636 PRESSURE: 2320800 -11634.9 -252.075 -211.589 -252.075 -11908.3 127.645 -213.293 115.698 -13269.4 GPRESSURE: 2320800 676.285 -195.243 45.1369 -140.742 454.213 284.395 -20.916 -22.4336 -1216.98 PRESSAVG: 2320800 671.792 0.515779 -62.6313 0.515779 461.507 32.4663 -59.3862 19.327 -1178.56 GPRESSAVG: 2320800 667.254 -8.30402 -59.3786 9.86728 466.393 41.401 -69.3319 26.6102 -1173.97 ENERGY: 2320800 6371.5460 12289.1521 5024.0237 246.5921 -113251.6501 1154.9460 2.5341 0.0000 35110.0221 -53052.8340 307.6122 -88162.8561 -52870.5236 309.2403 -12270.8531 -28.8279 454915.0438 -15.0863 -13.4417 SMD 2320900 -25.0856 -1.82419 -17.031 0 0 -55.5846 PRESSURE: 2320900 -11601.2 -56.3915 -17.3187 -56.3915 -12574.8 39.7779 -27.5265 31.1613 -13691 GPRESSURE: 2320900 621.338 -108.344 -96.0603 -122.459 361.776 14.3545 -85.4435 15.1666 -1369.6 PRESSAVG: 2320900 735.237 -3.94094 -46.9779 -3.94094 480.5 20.8065 -50.9522 6.75036 -1098.01 GPRESSAVG: 2320900 732.043 12.3663 -54.4893 -12.2312 482.721 16.6467 -47.5515 5.09919 -1103.2 ENERGY: 2320900 6376.8179 12201.7632 5037.7276 249.4446 -113307.8258 1015.5835 2.3024 0.0000 35431.7969 -52992.3897 310.4314 -88424.1866 -52799.1485 309.5408 -12622.3027 -128.8278 454707.4174 39.2429 37.1890 SMD 2321000 -25.1692 -1.94631 -16.9968 0 0 -58.0298 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2321000 -11921.9 -65.7382 -153.891 -65.7382 -11812.6 -8.72124 -164.962 -10.429 -13341.6 GPRESSURE: 2321000 504.279 -24.9366 -75.6729 -83.7802 692.394 -44.7947 -194.649 58.0551 -1050.11 PRESSAVG: 2321000 621.788 81.5312 -53.8923 81.5312 639.627 -24.242 -65.5348 -26.1927 -1218.02 GPRESSAVG: 2321000 611.503 69.5027 -52.547 87.8162 631.232 -26.9012 -76.626 -25.7403 -1212.64 TIMING: 2321000 CPU: 53998.1, 0.0232005/step Wall: 53998.1, 0.0232005/step, 23.7096 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2321000 6446.5567 12295.8238 4999.2138 250.4215 -113452.7156 1235.6078 2.3128 0.0000 35217.0196 -53005.7595 308.5496 -88222.7790 -52816.9517 309.4668 -12358.6968 48.8528 455525.0171 14.4649 10.0311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2321000 WRITING COORDINATES TO DCD FILE AT STEP 2321000 WRITING COORDINATES TO RESTART FILE AT STEP 2321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2321000 FINISHED WRITING RESTART VELOCITIES SMD 2321100 -25.3968 -1.89631 -17.1917 0 0 -44.5601 PRESSURE: 2321100 -11280.8 -230.567 -250.001 -230.567 -11971.8 184.454 -251.947 172.32 -12938.4 GPRESSURE: 2321100 870.338 101.325 -146.304 -156.994 411.414 240.552 -303.222 276.414 -892.949 PRESSAVG: 2321100 627.443 3.88783 -26.6212 3.88783 415.837 96.9867 -28.178 91.4271 -1113.4 GPRESSAVG: 2321100 623.945 3.79798 -30.1986 6.56564 408.922 93.7271 -16.4328 87.0096 -1118.78 ENERGY: 2321100 6410.9519 12150.6074 5041.8365 224.2588 -113328.6389 1170.7882 1.6873 0.0000 35261.7276 -53066.7813 308.9413 -88328.5089 -52883.9142 308.5309 -12063.6616 129.6011 455587.6397 -23.3724 -28.6381 SMD 2321200 -25.7323 -1.565 -17.9835 0 -0 10.3882 PRESSURE: 2321200 -11652.8 -19.2778 180.412 -19.2778 -11712.5 120.748 199.426 99.4603 -13372.5 GPRESSURE: 2321200 653.637 4.03436 206.857 43.2093 384.122 288.523 152.941 198.797 -1099.83 PRESSAVG: 2321200 741.211 -21.7124 66.8139 -21.7124 463.052 16.6477 69.9265 5.0323 -1173.38 GPRESSAVG: 2321200 746.586 -14.8522 72.3064 -29.0131 465.03 22.9702 61.7925 2.36076 -1170.02 ENERGY: 2321200 6374.5926 12328.8041 5043.6129 257.2237 -113500.2764 1131.3944 2.3125 0.0000 35216.5939 -53145.7423 308.5459 -88362.3362 -52957.7297 309.0578 -12245.9344 -20.6904 453875.4143 10.2937 13.8642 SMD 2321300 -25.7872 -1.76399 -18.7952 0 -0 66.714 PRESSURE: 2321300 -11198.3 -80.9599 -194.612 -80.9599 -11491.5 201.52 -186.063 191.949 -13370.5 GPRESSURE: 2321300 960.089 -108.456 -288.566 52.3063 544.065 316.266 -168.399 164.485 -1213.98 PRESSAVG: 2321300 703.098 -9.98455 -23.3958 -9.98455 448.872 43.6522 -3.20771 25.1348 -1188.06 GPRESSAVG: 2321300 715.57 -12.003 -26.6091 -12.1398 445.235 36.1128 10.9426 28.2702 -1188.77 ENERGY: 2321300 6283.4788 12177.7753 5019.3030 249.3915 -113476.6224 1317.9377 2.7770 0.0000 35120.0594 -53305.8998 307.7001 -88425.9593 -53114.4318 308.3029 -12020.1188 96.7241 454114.1164 -12.0301 -9.3203 SMD 2321400 -25.83 -2.11645 -19.105 0 -0 88.1691 PRESSURE: 2321400 -11635.2 95.0447 -4.29872 95.0447 -11648.7 -109.453 -1.93009 -110.785 -13113 GPRESSURE: 2321400 540.451 135.222 -22.3484 -43.569 324.686 40.531 113.258 -156.286 -1085.27 PRESSAVG: 2321400 740.822 -50.7966 -35.9847 -50.7966 466.998 28.0793 -19.4175 15.616 -1190.76 GPRESSAVG: 2321400 740.277 -60.0184 -31.4283 -44.9282 469.928 29.4669 -34.2677 15.799 -1194.65 ENERGY: 2321400 6406.8640 12141.1903 5024.6045 243.4537 -113391.3815 1068.8909 3.1006 0.0000 35184.6398 -53318.6376 308.2659 -88503.2775 -53138.8241 307.7832 -12132.2643 -73.3785 454984.7195 5.6863 5.1864 SMD 2321500 -25.083 -2.12982 -18.7723 0 -0 64.9855 PRESSURE: 2321500 -11661.5 -39.589 -92.4913 -39.589 -11488.8 -139.725 -83.1069 -137.983 -13234.8 GPRESSURE: 2321500 646.632 -107.416 94.6795 18.3193 467.014 44.5632 -51.0162 -148.072 -1282.06 PRESSAVG: 2321500 666.828 -30.4569 39.5987 -30.4569 540.388 27.2395 44.1911 24.8778 -1189.93 GPRESSAVG: 2321500 664.017 -26.6586 32.4539 -36.4102 553.806 30.9911 52.0733 15.6357 -1180.95 ENERGY: 2321500 6374.8826 12236.0400 5035.4062 250.5497 -113297.5099 1083.2495 3.1553 0.0000 35068.8072 -53245.4193 307.2511 -88314.2265 -53059.8716 307.5642 -12128.3699 -56.1363 455965.7417 5.7625 12.2905 SMD 2321600 -24.8681 -2.16401 -18.1545 0 -0 21.989 PRESSURE: 2321600 -11406.9 462.988 30.2917 462.988 -11517.3 -283.837 35.0903 -282.719 -13006.7 GPRESSURE: 2321600 1023.34 196.501 47.3382 251.07 523.17 -239.725 11.751 -96.9626 -1029.27 PRESSAVG: 2321600 698.07 -1.5982 -11.1692 -1.5982 517.711 44.2467 -8.24645 46.57 -1194.65 GPRESSAVG: 2321600 700.343 1.92987 -9.92015 -9.56108 515.441 44.9511 -4.63268 49.9551 -1198.29 ENERGY: 2321600 6315.3536 12174.7741 4990.9180 242.4734 -113462.8304 1308.3847 2.1628 0.0000 35148.0228 -53280.7411 307.9451 -88428.7639 -53096.4283 307.7004 -11976.9450 172.4145 455569.5684 7.0448 5.8300 SMD 2321700 -24.4967 -2.04537 -17.4426 0 0 -27.541 PRESSURE: 2321700 -11650.8 569.311 6.17194 569.311 -11559.6 -257.803 13.0015 -253.842 -13234 GPRESSURE: 2321700 770.184 263.459 -122.026 268.862 642.922 -220.214 -189.138 -167.921 -956.536 PRESSAVG: 2321700 722.311 28.026 35.1142 28.026 408.407 -66.8166 37.6402 -63.9308 -1109.13 GPRESSAVG: 2321700 717.839 30.8069 38.1855 33.9424 407.422 -58.3871 32.245 -58.7742 -1118.94 ENERGY: 2321700 6314.0411 12280.2839 4964.5649 261.1955 -113475.4154 1128.5579 2.4396 0.0000 35241.0568 -53283.2757 308.7602 -88524.3325 -53100.3462 308.5334 -12148.1166 152.1898 455333.5756 7.1963 2.1072 SMD 2321800 -25.03 -1.79182 -17.1885 0 0 -45.2627 PRESSURE: 2321800 -12393.8 238.698 584.666 238.698 -11921.7 -232.567 605.808 -226.23 -13099.1 GPRESSURE: 2321800 52.9488 51.2879 325.278 75.0556 245.728 -64.5617 423.817 -292.518 -1208.66 PRESSAVG: 2321800 642.396 104.998 181.556 104.998 444.19 -81.2851 193.469 -77.8535 -1104.98 GPRESSAVG: 2321800 642.113 102.463 185.276 111.108 442.394 -90.869 186.983 -83.961 -1095.96 ENERGY: 2321800 6356.2722 12151.6092 4979.8913 244.7012 -113141.5447 993.5667 1.0739 0.0000 35047.9068 -53366.5233 307.0680 -88414.4300 -53183.9791 309.2504 -12471.5142 -303.3277 455285.5054 -6.1301 -3.8167 SMD 2321900 -25.6852 -1.42289 -17.3768 0 0 -32.2517 PRESSURE: 2321900 -11546.1 -122.066 532.001 -122.066 -11429 -434.729 556.853 -440.861 -13217.3 GPRESSURE: 2321900 734.109 73.0593 226.775 -205.374 686.479 -250.299 55.1446 -122.322 -1213.92 PRESSAVG: 2321900 545.445 34.3219 256.078 34.3219 502.22 -107.819 273.179 -103.531 -974.048 GPRESSAVG: 2321900 540.679 25.3628 250.624 39.3315 502.399 -97.2274 276.625 -99.4558 -978.406 ENERGY: 2321900 6338.0061 12350.2907 4960.7132 227.0238 -113505.0626 1397.9908 0.7724 0.0000 34980.3037 -53249.9620 306.4757 -88230.2657 -53072.5978 308.3316 -12064.1454 68.8902 455738.4562 24.5388 21.5573 SMD 2322000 -25.4442 -1.66897 -17.6766 0 0 -11.4905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2322000 -12009.9 19.8234 177.483 19.8234 -11749.8 -162.352 185.248 -163.126 -13084.3 GPRESSURE: 2322000 437.473 179.468 189.64 94.2731 679.155 -164.237 67.4731 -282.843 -648.768 PRESSAVG: 2322000 445.426 -18.1645 71.0131 -18.1645 505.339 -30.9118 88.8049 -33.2916 -918.667 GPRESSAVG: 2322000 449.203 -3.08603 73.4024 -24.4296 500.94 -34.4903 96.8462 -27.4658 -908.427 TIMING: 2322000 CPU: 54021.4, 0.0232819/step Wall: 54021.4, 0.0232819/step, 23.7863 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2322000 6344.5704 12326.0823 4996.7672 234.6131 -113743.0701 1317.4191 1.4029 0.0000 35254.6193 -53267.5957 308.8790 -88522.2150 -53082.6185 308.7004 -12281.3694 155.9532 453998.0450 10.6995 13.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2322000 WRITING COORDINATES TO DCD FILE AT STEP 2322000 WRITING COORDINATES TO RESTART FILE AT STEP 2322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2322000 FINISHED WRITING RESTART VELOCITIES SMD 2322100 -24.6924 -1.87678 -17.7433 0 0 -6.92513 PRESSURE: 2322100 -11403.1 -71.9787 301.108 -71.9787 -11625.9 -73.0575 312.486 -74.2371 -13305.4 GPRESSURE: 2322100 780.494 -20.2139 317.935 -6.16965 377.056 173.328 280.373 -43.1426 -1232.51 PRESSAVG: 2322100 685.777 83.3645 147.492 83.3645 348.142 -70.9447 157.188 -70.4671 -1029.97 GPRESSAVG: 2322100 689.932 71.3323 143.572 85.0497 354.961 -66.4805 155.74 -76.9317 -1038.23 ENERGY: 2322100 6297.6119 12321.0903 5029.8180 240.3522 -113268.1760 1160.0790 2.0147 0.0000 35012.3819 -53204.8280 306.7567 -88217.2099 -53015.5454 308.8197 -12111.4688 -24.9870 454102.1392 1.3173 2.2224 SMD 2322200 -23.9975 -1.83489 -17.7335 0 0 -7.67963 PRESSURE: 2322200 -11421 -29.5072 263.824 -29.5072 -12022.6 -314.019 265.37 -309.101 -13183.2 GPRESSURE: 2322200 836.591 -60.2917 322.773 33.0656 501.325 -109.285 222.025 -156.339 -1057.52 PRESSAVG: 2322200 656.086 59.6087 54.7863 59.6087 393.024 -10.5313 59.4469 -5.7691 -974.338 GPRESSAVG: 2322200 657.413 59.5416 56.5418 47.2336 397.698 -20.8457 61.1304 -0.824095 -983.401 ENERGY: 2322200 6388.1139 12181.3497 5056.1310 227.2364 -113157.3005 1152.6618 1.2416 0.0000 34938.1344 -53212.4316 306.1062 -88150.5660 -53031.6733 308.5793 -12208.9521 93.4665 454525.5667 24.9240 23.9031 SMD 2322300 -24.1636 -2.55009 -17.6839 0 0 -11.1902 PRESSURE: 2322300 -11308.9 83.5944 33.6986 83.5944 -11499.2 88.016 46.3549 91.6406 -13451.6 GPRESSURE: 2322300 766.436 189.656 84.8254 36.135 728.462 118.917 141.053 124.173 -1151.81 PRESSAVG: 2322300 702.049 28.9302 98.3559 28.9302 413.474 9.22126 105.573 13.0857 -1104.84 GPRESSAVG: 2322300 696.602 33.8344 102.004 41.9365 415.706 14.1688 108.925 10.7257 -1089.09 ENERGY: 2322300 6411.7123 12267.0352 5050.7931 277.8839 -113239.2450 1104.8944 1.9355 0.0000 35015.5061 -53109.4845 306.7841 -88124.9906 -52931.3841 308.2300 -12086.5490 114.3625 455219.8511 3.5627 7.7404 SMD 2322400 -24.1663 -2.30503 -17.2407 0 0 -42.0529 PRESSURE: 2322400 -11749.3 244.66 171.415 244.66 -11979.1 290.643 180.175 293.713 -13446.1 GPRESSURE: 2322400 856.445 195.019 249.358 5.94037 469.028 295.291 186.644 82.9415 -1238.37 PRESSAVG: 2322400 634.288 69.5755 0.757303 69.5755 460.557 58.5365 8.88471 63.5145 -1133.53 GPRESSAVG: 2322400 640.03 71.0269 2.37238 71.9094 455.603 55.0496 10.9718 57.3139 -1135.2 ENERGY: 2322400 6363.4139 12294.4073 5001.1898 240.1661 -113628.4373 1345.3791 1.4391 0.0000 35279.9732 -53102.4689 309.1012 -88382.4421 -52919.1204 308.8808 -12391.5133 29.0358 455400.5568 -12.8958 -13.1904 SMD 2322500 -24.3584 -2.04901 -16.9512 0 0 -62.2421 PRESSURE: 2322500 -12127.4 216.743 -97.6546 216.743 -12421.9 -51.3271 -80.361 -50.0904 -13053.7 GPRESSURE: 2322500 195.998 -61.1725 -147.789 149.322 88.186 -32.6585 -93.6514 -43.1264 -1114.73 PRESSAVG: 2322500 757.473 44.4296 21.5581 44.4296 432.269 58.6877 35.0506 62.0456 -1137.68 GPRESSAVG: 2322500 748.211 43.4826 17.3923 35.3698 429.311 50.3321 24.0402 70.6657 -1134.43 ENERGY: 2322500 6423.0668 12300.8188 4990.5119 250.8105 -113298.3559 1231.9757 1.9856 0.0000 35039.8261 -53059.3605 306.9972 -88099.1866 -52879.7898 309.2130 -12534.3300 -276.8485 456377.1705 17.3554 14.3638 SMD 2322600 -24.7838 -1.82017 -16.9387 0 0 -63.176 PRESSURE: 2322600 -11604.3 214.654 -268.609 214.654 -12067.5 278.306 -250.639 273.234 -13024 GPRESSURE: 2322600 698.472 141.666 -394.033 63.0475 337.138 248.22 -299.263 367.819 -971.268 PRESSAVG: 2322600 673.618 -10.0818 -2.8556 -10.0818 359.937 81.8549 13.7152 80.8722 -1032.71 GPRESSAVG: 2322600 670.19 -12.8601 -0.681369 -19.4573 360.655 88.9835 22.4793 82.1276 -1037.95 ENERGY: 2322600 6406.8397 12056.7207 4975.9877 262.2104 -113359.9452 1340.2757 2.0402 0.0000 35363.2430 -52952.6278 309.8307 -88315.8708 -52766.0743 308.8425 -12231.9295 21.4472 456013.1801 0.2815 -2.3690 SMD 2322700 -25.2855 -1.50805 -17.0042 0 0 -58.6967 PRESSURE: 2322700 -11674.8 14.9878 -39.6257 14.9878 -11926.8 278.29 -20.6017 268.964 -13267.7 GPRESSURE: 2322700 261.667 -4.4941 -151.487 -116.329 201.591 210.03 -80.4159 208.97 -1393.04 PRESSAVG: 2322700 599.014 42.3357 67.5344 42.3357 406.201 116.5 87.8263 105.473 -1105.12 GPRESSAVG: 2322700 600.005 44.3427 61.1986 47.567 403.546 118.02 85.4288 101.944 -1111.25 ENERGY: 2322700 6414.9303 12298.7848 5105.0783 266.1576 -113004.6724 824.6090 2.7113 0.0000 35036.0747 -53056.3264 306.9643 -88092.4011 -52870.0916 308.7388 -12289.7807 -309.9272 455906.7613 -33.3008 -35.8996 SMD 2322800 -25.4556 -1.31923 -16.9904 0 0 -59.7235 PRESSURE: 2322800 -11582.4 134.079 37.8262 134.079 -11774.4 -173.99 61.5836 -180.737 -13178.4 GPRESSURE: 2322800 585.026 200.897 -1.61295 169.275 240.61 -114.37 167.924 -284.468 -1054.59 PRESSAVG: 2322800 655.408 -97.3561 43.7672 -97.3561 472.943 31.2433 68.8526 19.3669 -1100.47 GPRESSAVG: 2322800 663.119 -92.429 51.72 -95.0219 465.336 33.4761 79.1685 13.0204 -1093.87 ENERGY: 2322800 6361.0743 12164.7124 5013.8906 245.0499 -113330.4273 1193.8080 2.4077 0.0000 35278.1979 -53071.2864 309.0856 -88349.4844 -52884.8258 308.8956 -12178.4156 -76.3192 454883.2218 9.2935 11.5267 SMD 2322900 -24.9864 -1.89127 -17.1388 0 0 -49.4861 PRESSURE: 2322900 -11360.1 -433.034 119.165 -433.034 -11303.7 125.863 137.199 126.441 -12932.9 GPRESSURE: 2322900 805.793 -122.465 137.231 -255.402 621.367 -110.43 121.746 -104.788 -754.618 PRESSAVG: 2322900 651.318 56.0214 184.193 56.0214 488.574 143.032 203.285 141.295 -1120.32 GPRESSAVG: 2322900 652.393 52.7875 175.92 51.511 494.939 132.843 195.542 144.162 -1118.44 ENERGY: 2322900 6288.0339 12101.5412 5004.0938 233.7840 -113368.3857 1264.7818 3.2414 0.0000 35364.5989 -53108.3107 309.8426 -88472.9096 -52921.1957 309.7260 -11865.5602 224.1807 455282.7454 6.5225 9.6296 SMD 2323000 -24.3758 -2.559 -17.2626 0 0 -40.9518 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2323000 -11563.1 -161.889 370.094 -161.889 -11420.1 435.049 383.701 449.992 -12482.9 GPRESSURE: 2323000 807.723 -95.3588 248.916 -144.23 439.417 180.243 310.956 390.005 -591.841 PRESSAVG: 2323000 714.682 -54.2479 157.755 -54.2479 347.295 24.8425 176.422 32.1555 -1059.46 GPRESSAVG: 2323000 713.119 -53.6726 163.082 -54.7998 350.378 27.452 170.905 39.0421 -1057.02 TIMING: 2323000 CPU: 54044.7, 0.0233175/step Wall: 54044.7, 0.0233175/step, 23.8163 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2323000 6326.7573 12125.4847 4983.9277 243.3738 -113600.4914 1351.6808 3.0557 0.0000 35295.2105 -53271.0009 309.2347 -88566.2114 -53072.5701 308.4047 -11822.0598 218.4331 455383.7039 0.8391 2.1603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2323000 WRITING COORDINATES TO DCD FILE AT STEP 2323000 WRITING COORDINATES TO RESTART FILE AT STEP 2323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2323000 FINISHED WRITING RESTART VELOCITIES SMD 2323100 -23.8363 -2.40976 -17.3452 0 0 -35.2821 PRESSURE: 2323100 -12129.7 22.398 100.149 22.398 -12019.6 -41.9597 110.153 -25.2835 -13463.3 GPRESSURE: 2323100 366.116 -247.668 -21.2605 -10.7896 -5.53138 -60.4109 322.151 -118.198 -1436.11 PRESSAVG: 2323100 697.901 -107.1 176.808 -107.1 289.296 91.4018 188.558 106.893 -999.561 GPRESSAVG: 2323100 703.241 -118.533 166.558 -97.2743 294.852 87.8208 195.928 114.664 -1001.09 ENERGY: 2323100 6412.3065 12207.6516 5011.3167 255.5996 -113356.8892 1166.3486 2.2722 0.0000 35100.8259 -53200.5681 307.5316 -88301.3940 -53017.0559 308.1024 -12537.5605 -358.5071 456082.6378 -4.1214 -1.0000 SMD 2323200 -23.8658 -2.47309 -16.6866 0 0 -81.1125 PRESSURE: 2323200 -11372.6 17.1428 111.776 17.1428 -11753.5 46.8714 104.192 57.8521 -13155 GPRESSURE: 2323200 1087.19 -212.989 -62.168 -73.8778 850.558 -21.9927 8.95013 1.5931 -698.603 PRESSAVG: 2323200 721.517 -112.307 140.408 -112.307 307.177 38.9599 144.112 52.1732 -1129.44 GPRESSAVG: 2323200 715.968 -107.711 157.771 -113.151 312.057 51.2238 133.424 29.0608 -1126.43 ENERGY: 2323200 6477.7687 12187.5515 5028.8548 238.5988 -113460.7144 1345.8437 1.8182 0.0000 34966.1423 -53214.1363 306.3516 -88180.2787 -53031.6097 308.5559 -12093.7287 413.0472 454920.2772 -33.5835 -32.8028 SMD 2323300 -24.6071 -2.46148 -16.4397 0 0 -98.3355 PRESSURE: 2323300 -12404.5 -101.403 310.941 -101.403 -12393.2 97.204 310.158 112.009 -14362.7 GPRESSURE: 2323300 115.014 -86.0781 -57.1145 -24.0477 -270.897 140.323 73.107 353.684 -1886.93 PRESSAVG: 2323300 779.826 -69.0196 237.364 -69.0196 359.97 4.99797 230.333 12.3825 -1099.91 GPRESSAVG: 2323300 774.26 -63.4586 232.304 -74.3902 359.517 -0.858935 232.597 18.2452 -1098.28 ENERGY: 2323300 6408.9977 12223.3490 5019.8758 239.1533 -113402.6050 1147.3257 2.9227 0.0000 35222.7027 -53138.2782 308.5994 -88360.9808 -52946.5549 307.9585 -13053.4557 -680.9385 455279.7657 13.2946 11.8338 SMD 2323400 -25.6676 -2.35855 -16.5435 0 0 -91.1888 PRESSURE: 2323400 -11391.4 -70.4523 525.64 -70.4523 -11937.3 -86.046 532.899 -65.7687 -12929.4 GPRESSURE: 2323400 870.837 40.2455 375.056 109.757 477.037 -50.9798 269.845 186.292 -656.075 PRESSAVG: 2323400 652.996 -127.915 167.525 -127.915 347.59 86.8887 169.905 102.136 -1019.18 GPRESSAVG: 2323400 653.654 -124.283 162.758 -126.24 345.277 88.009 165.052 106.336 -1032.36 ENERGY: 2323400 6342.7731 12268.0595 5012.7196 263.2656 -113484.3612 1434.8559 3.0623 0.0000 35005.6292 -53153.9961 306.6976 -88159.6253 -52965.4260 308.4701 -12086.0100 230.6001 455151.4878 -6.1973 -11.1427 SMD 2323500 -25.886 -2.76901 -16.9076 0 0 -65.9634 PRESSURE: 2323500 -11683.5 166.739 576.976 166.739 -12145.6 -5.63448 583.015 13.034 -13021.9 GPRESSURE: 2323500 657.677 181.846 262.476 130.153 374.358 -63.1599 299.482 145.772 -745.46 PRESSAVG: 2323500 793.916 -135.243 198.936 -135.243 315.667 35.1725 215.314 48.8998 -1095.87 GPRESSAVG: 2323500 796.131 -129.356 196.907 -127.38 314.781 30.3978 219.459 47.1011 -1089.69 ENERGY: 2323500 6414.7870 12270.0795 5028.2528 242.9743 -113478.2599 1327.8162 3.4960 0.0000 35109.2680 -53081.5861 307.6056 -88190.8541 -52891.7781 307.7743 -12283.6688 95.5251 455592.8361 4.5710 7.0731 SMD 2323600 -25.5064 -3.46118 -17.2741 0 0 -40.5697 PRESSURE: 2323600 -11662.5 -374.835 -230.06 -374.835 -12480.6 -325.519 -228.083 -308.564 -13447.1 GPRESSURE: 2323600 697.648 -185.85 2.01489 -258.599 45.771 -131.686 94.4421 -56.7874 -1359.56 PRESSAVG: 2323600 766.608 -6.20482 128.521 -6.20482 294.241 -36.1528 129.392 -15.0397 -1016.48 GPRESSAVG: 2323600 761.623 -21.7703 124.565 -6.28076 289.564 -43.7037 140.15 -5.73342 -1016.33 ENERGY: 2323600 6416.0126 12299.8025 4998.3138 268.8733 -113337.8239 1180.6544 3.1324 0.0000 34997.8614 -53173.1736 306.6295 -88171.0350 -52991.3493 307.7971 -12530.0678 -205.3804 456279.9959 14.7904 11.6185 SMD 2323700 -25.9448 -3.1589 -16.7216 0 0 -79.0275 PRESSURE: 2323700 -10265 -386.516 360.247 -386.516 -11890.8 99.0833 377.653 111.365 -12468.4 GPRESSURE: 2323700 1452.09 -204.131 333.874 -18.1 722.31 57.9753 462.503 146.927 -484.156 PRESSAVG: 2323700 760.912 -22.4561 11.3164 -22.4561 220.554 -29.8937 20.9697 -14.8175 -976.533 GPRESSAVG: 2323700 762.078 -13.6716 17.415 -31.1113 217.08 -22.6553 15.482 -15.3393 -982.788 ENERGY: 2323700 6401.9228 12214.9149 4975.3577 243.9526 -113801.8356 1491.6868 2.5628 0.0000 35215.8477 -53255.5903 308.5394 -88471.4381 -53072.3860 308.4602 -11541.4107 563.4150 455108.8356 1.6443 -1.2104 SMD 2323800 -26.1979 -3.2232 -16.2702 0 0 -110.455 PRESSURE: 2323800 -11245.8 -572.28 6.23554 -572.28 -11944.6 -79.5682 24.0803 -65.5219 -12893.1 GPRESSURE: 2323800 691.425 -287.556 120.087 -437.349 349.365 -126.354 88.8896 160.813 -1019.66 PRESSAVG: 2323800 796.066 -123.175 117.835 -123.175 195.137 67.1184 135.695 80.5478 -1058.07 GPRESSAVG: 2323800 801.723 -121.224 114.358 -114.521 200.537 75.2541 130.31 80.8389 -1052.85 ENERGY: 2323800 6408.8317 12110.0701 4968.5463 249.9207 -113871.7650 1510.2773 3.6618 0.0000 35252.2025 -53368.2545 308.8579 -88620.4571 -53176.9196 308.6197 -12027.8545 7.0418 455138.3154 -22.2903 -16.8641 SMD 2323900 -26.0206 -3.01926 -16.8219 0 0 -72.1966 PRESSURE: 2323900 -11722.4 -455.445 191.091 -455.445 -12397.5 279.132 214.081 275.857 -13496.2 GPRESSURE: 2323900 471.778 -328.987 110.504 -77.4196 222.22 426.452 202.567 246.65 -1469.76 PRESSAVG: 2323900 756.595 -122.753 68.7676 -122.753 332.136 5.20714 90.5761 12.9956 -1133.21 GPRESSAVG: 2323900 762.597 -118.432 72.9822 -126.075 336.284 4.79683 92.7424 5.81804 -1134.06 ENERGY: 2323900 6389.9909 12383.0262 4973.1891 258.3830 -113611.8760 1186.0182 4.3952 0.0000 35059.9582 -53356.9150 307.1735 -88416.8732 -53176.0529 308.4923 -12538.7202 -258.5872 455917.4569 -14.8272 -11.7273 SMD 2324000 -25.9041 -2.54017 -17.4647 0 0 -27.6028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2324000 -11532.7 -317.637 -295.158 -317.637 -12471.1 153.139 -278.188 148 -13450.8 GPRESSURE: 2324000 749.458 -2.60512 -218.979 -195.877 126.672 129.472 -297.061 -13.9099 -1130.72 PRESSAVG: 2324000 757.447 -94.3095 17.1223 -94.3095 341.102 169.855 35.2315 166.154 -1106.96 GPRESSAVG: 2324000 753.466 -101.87 20.8853 -96.1786 333.84 155.725 49.4732 163.434 -1105.08 TIMING: 2324000 CPU: 54067.9, 0.0232321/step Wall: 54067.9, 0.0232321/step, 23.7226 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2324000 6357.1106 12144.3662 4940.3385 251.0643 -113788.1827 1382.6678 3.6369 0.0000 35297.8560 -53411.1425 309.2579 -88708.9985 -53230.2027 308.5101 -12484.8588 -84.8632 454426.9811 -2.8041 -5.9250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2324000 WRITING COORDINATES TO DCD FILE AT STEP 2324000 WRITING COORDINATES TO RESTART FILE AT STEP 2324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2324000 FINISHED WRITING RESTART VELOCITIES SMD 2324100 -25.8106 -1.99131 -18.1411 0 -0 19.3243 PRESSURE: 2324100 -11332.4 -404.248 -29.3215 -404.248 -11881.6 -164.448 -14.4263 -165.454 -13339.7 GPRESSURE: 2324100 1113.53 -235.983 -103.858 -72.4327 528.695 28.3022 -225.403 -162.551 -1179.83 PRESSAVG: 2324100 744.367 -67.3821 146.09 -67.3821 297.581 177.457 159.279 174.954 -1123.41 GPRESSAVG: 2324100 747.597 -59.7657 147.882 -79.2532 293.955 185.264 143.929 175.087 -1125.61 ENERGY: 2324100 6304.8366 12067.0490 5027.0003 253.0093 -113645.7089 1410.6268 2.2514 0.0000 35133.9166 -53447.0190 307.8215 -88580.9356 -53258.6429 308.2400 -12184.5434 154.1297 454807.5943 -27.1553 -28.0208 SMD 2324200 -25.4951 -1.72224 -18.8268 0 -0 66.8915 PRESSURE: 2324200 -11875.8 -251.805 -196.227 -251.805 -12005.8 314.193 -188.027 314.291 -13322.5 GPRESSURE: 2324200 528.932 -116.449 -9.1889 78.3879 602.446 268.84 -71.3363 108.428 -1338.8 PRESSAVG: 2324200 793.132 -80.156 -10.1362 -80.156 333.784 -104.581 -1.37678 -103.846 -1065.55 GPRESSAVG: 2324200 789.255 -82.5025 -6.90124 -66.8996 342.74 -96.1772 -2.40876 -99.7481 -1070.4 ENERGY: 2324200 6389.8328 12182.1273 4929.8147 245.1370 -113667.8633 1250.1532 2.2656 0.0000 35242.5510 -53425.9816 308.7733 -88668.5326 -53244.4781 308.5680 -12401.3412 -69.1398 454332.7491 20.4558 20.5319 LDB: ============= START OF LOAD BALANCING ============== 54117 LDB: ============== END OF LOAD BALANCING =============== 54117 SMD 2324300 -25.435 -1.71363 -18.8783 0 -0 70.4014 PRESSURE: 2324300 -11978.5 -235.569 492.673 -235.569 -12527.7 86.9374 483.267 100.834 -13056.2 GPRESSURE: 2324300 481.933 -185.227 308.75 -91.3156 -191.987 -88.7944 449.269 63.1159 -1243.39 PRESSAVG: 2324300 731.412 -44.458 51.1554 -44.458 349.22 -2.4409 50.0389 5.05369 -1063.37 GPRESSAVG: 2324300 720.452 -50.8031 44.0722 -42.8718 351.372 -9.03253 56.6075 0.709418 -1059.44 ENERGY: 2324300 6345.1911 12097.7668 4977.1425 246.8184 -113523.5972 1268.0486 3.6797 0.0000 35059.1713 -53525.7789 307.1667 -88584.9501 -53334.9525 307.7229 -12520.8190 -317.8150 454730.1345 5.7531 4.1274 LDB: ============= START OF LOAD BALANCING ============== 54119.3 LDB: TIME 54119.3 LOAD: AVG 1.54316 MAX 1.57968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25965 LDB: TIME 54119.3 LOAD: AVG 1.54316 MAX 1.57968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25965 LDB: ============== END OF LOAD BALANCING =============== 54119.3 SMD 2324400 -25.5755 -1.84136 -18.703 0 -0 58.156 PRESSURE: 2324400 -10872.8 -144.295 -418.095 -144.295 -10940.3 -247.481 -433.88 -228.63 -12459.5 GPRESSURE: 2324400 1224.29 -68.2121 -168.078 34.7137 1044.53 -329.778 -192.953 -210.679 -454.039 PRESSAVG: 2324400 772.225 -49.7044 -54.292 -49.7044 378.39 -23.44 -56.7233 -14.1632 -1118.46 GPRESSAVG: 2324400 777.767 -51.8551 -49.2391 -49.4768 360.989 -26.0643 -63.412 -10.1531 -1111.41 ENERGY: 2324400 6346.4739 12209.1255 5005.4343 240.5950 -114029.2968 1729.8756 1.3912 0.0000 35029.3284 -53467.0729 306.9052 -88496.4013 -53281.7371 306.9953 -11424.1927 604.9289 452926.5456 10.7199 9.1138 SMD 2324500 -25.5895 -2.01866 -18.5152 0 -0 45.0367 PRESSURE: 2324500 -11289.9 -98.6382 -197.463 -98.6382 -11424.9 -63.1292 -210.216 -48.6561 -12642.7 GPRESSURE: 2324500 587.836 -37.0985 -143.292 27.8165 512.027 -157.385 -47.2246 -88.4262 -825.223 PRESSAVG: 2324500 669.88 1.60289 -146.376 1.60289 331.357 10.9398 -158.747 30.0338 -1031.15 GPRESSAVG: 2324500 666.047 2.89646 -156.305 -2.00706 337.449 15.1458 -151.816 25.6423 -1032.06 ENERGY: 2324500 6237.9835 12087.4065 5034.4199 243.9358 -113441.4559 1171.3261 0.7650 0.0000 35242.2014 -53423.4176 308.7703 -88665.6191 -53232.2290 308.0001 -11785.8271 91.5465 454291.4835 -9.9708 -9.5221 SMD 2324600 -25.9494 -2.09102 -18.5208 0 -0 45.3591 PRESSURE: 2324600 -11349.1 12.4669 -122.009 12.4669 -11689.7 168.043 -117.569 185.672 -13510.2 GPRESSURE: 2324600 939.129 55.769 -141.261 123.211 344.866 255.371 -122.646 218.444 -1181.96 PRESSAVG: 2324600 653.51 -6.2179 -23.1949 -6.2179 488.264 80.8203 -21.6873 95.5293 -1134.63 GPRESSAVG: 2324600 658.359 4.03522 -16.7876 -7.95372 497.572 80.9041 -27.028 103.145 -1133.57 ENERGY: 2324600 6329.0869 11949.5869 4983.7754 229.3356 -113464.5759 1196.1503 2.0590 0.0000 35229.6858 -53544.8959 308.6606 -88774.5817 -53357.9038 307.9093 -12183.0256 34.0126 454713.6341 2.3813 7.4541 SMD 2324700 -25.6227 -2.63141 -18.2023 0 -0 23.1544 PRESSURE: 2324700 -11631.9 -176.98 -32.8767 -176.98 -11998.5 7.95778 -36.1305 44.0488 -13388.1 GPRESSURE: 2324700 295.839 -134.713 -93.835 -211.38 -91.5333 65.8643 -65.8347 192.187 -1421.92 PRESSAVG: 2324700 735.929 -83.6809 -59.7927 -83.6809 419.219 55.0685 -69.5504 85.4449 -1098.69 GPRESSAVG: 2324700 744.435 -94.3937 -64.8871 -84.1545 419.501 63.1112 -62.8751 70.9539 -1109.57 ENERGY: 2324700 6358.5818 12142.2475 5038.1021 251.6895 -113223.9391 903.3588 2.7266 0.0000 35041.9743 -53485.2586 307.0160 -88527.2329 -53304.2853 307.9121 -12339.4887 -405.8721 455560.0806 18.8195 18.1211 SMD 2324800 -25.8513 -2.54355 -18.2778 0 -0 28.3317 PRESSURE: 2324800 -11355.3 247.044 -245.752 247.044 -11626.7 47.6822 -244.404 81.1094 -13542.9 GPRESSURE: 2324800 733.561 162.12 94.5934 292.371 635.347 -107.158 -55.0572 -21.6101 -1357.88 PRESSAVG: 2324800 675.652 -114.357 -30.4992 -114.357 473.806 94.0276 -32.2792 129.242 -1280.76 GPRESSAVG: 2324800 678.26 -107.736 -24.4242 -113.486 473.486 85.7155 -34.4805 138.971 -1284.09 ENERGY: 2324800 6331.2771 12199.7857 4990.0673 241.2386 -113220.5948 1029.4606 4.1762 0.0000 34961.9636 -53462.6257 306.3150 -88424.5893 -53282.9854 307.1056 -12174.9590 3.6762 454984.1195 -43.7666 -44.1161 SMD 2324900 -26.0582 -2.49609 -18.0915 0 -0 15.3183 PRESSURE: 2324900 -11419.7 17.5518 -37.1561 17.5518 -11809.9 53.5295 -33.3689 69.0478 -13276.8 GPRESSURE: 2324900 974.29 -36.5182 189.067 -49.0591 573.182 -91.3871 9.11224 28.9566 -952.825 PRESSAVG: 2324900 703.672 -34.3689 -67.5534 -34.3689 451.165 125.557 -53.1721 145.706 -1177.24 GPRESSAVG: 2324900 692.881 -38.2307 -72.9462 -27.5146 448.623 133.538 -59.2182 141.704 -1163.97 ENERGY: 2324900 6338.5328 12155.2739 4979.0841 215.8775 -113610.6134 1385.3814 1.6086 0.0000 34904.8996 -53629.9554 305.8150 -88534.8550 -53443.5873 306.7820 -12168.8030 198.2156 453985.7455 -7.4677 -7.4885 SMD 2325000 -25.8915 -3.03651 -17.5861 0 0 -19.8672 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2325000 -11304.5 -185.71 -308.194 -185.71 -11438.7 27.8862 -303.968 45.4868 -13271.6 GPRESSURE: 2325000 1042.26 -138.323 30.6439 -45.6027 716.703 7.41092 -138.976 1.13832 -1106.36 PRESSAVG: 2325000 849.634 -68.3097 5.80337 -68.3097 473.605 112.179 6.724 130.385 -1199.78 GPRESSAVG: 2325000 848.93 -63.1461 8.92941 -76.4526 461.368 111.074 12.2436 135.059 -1198.12 TIMING: 2325000 CPU: 54091.1, 0.0231622/step Wall: 54091.1, 0.0231622/step, 23.6448 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2325000 6272.9635 12118.0373 5009.2488 269.8345 -113580.8002 1281.3806 2.0643 0.0000 34997.7344 -53629.5369 306.6284 -88627.2712 -53443.1060 306.7466 -12004.9312 217.5329 453679.1946 41.1519 37.3938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2325000 WRITING COORDINATES TO DCD FILE AT STEP 2325000 WRITING COORDINATES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART VELOCITIES SMD 2325100 -26.3774 -2.9669 -17.4699 0 0 -28.0088 PRESSURE: 2325100 -11728.4 -306.387 -266.939 -306.387 -12335.4 -50.3831 -231.233 -41.8128 -13785.8 GPRESSURE: 2325100 571.054 -201.694 -188.962 -101.249 21.0645 -18.3491 -229.895 84.8353 -1724.46 PRESSAVG: 2325100 854.435 -14.6822 24.5455 -14.6822 450.229 67.8683 38.1566 85.3066 -1286.39 GPRESSAVG: 2325100 863.341 -23.2819 21.0566 -8.98733 462.588 61.4603 28.1357 84.8045 -1293.54 ENERGY: 2325100 6331.0880 12096.0721 4971.0095 246.3133 -113545.5216 1239.6349 2.4580 0.0000 35064.0954 -53594.8504 307.2098 -88658.9458 -53407.6653 307.2766 -12616.5190 -377.4479 453741.6645 6.0914 10.7956 SMD 2325200 -25.8133 -2.95752 -17.7673 0 0 -7.41473 PRESSURE: 2325200 -11273.5 -307.205 -51.4876 -307.205 -11952.7 -177.163 -52.4541 -153.887 -13433.2 GPRESSURE: 2325200 884.302 -76.3892 6.52137 -130.87 376.465 108.464 34.2607 -112.235 -1232.54 PRESSAVG: 2325200 772.34 -71.5598 -18.9358 -71.5598 518.373 78.6929 -4.95353 95.3579 -1252.34 GPRESSAVG: 2325200 762.319 -64.4722 -23.6362 -73.6214 520.554 83.6833 2.50166 93.2508 -1252.82 ENERGY: 2325200 6341.4800 12132.5632 5022.7277 241.6614 -113615.4246 1256.7604 3.5820 0.0000 35074.1235 -53542.5263 307.2977 -88616.6499 -53357.4471 307.5502 -12219.8119 9.4073 453520.6548 12.7914 10.0181 SMD 2325300 -25.3883 -2.4994 -18.0521 0 -0 12.3056 PRESSURE: 2325300 -11073.9 -167.728 202.214 -167.728 -12118.9 430.239 192.445 447.605 -13427.2 GPRESSURE: 2325300 1151.79 -42.079 -178.73 -108.371 295.265 362.559 49.9377 351.344 -1141.71 PRESSAVG: 2325300 935.093 -109.564 97.2866 -109.564 471.39 69.2327 92.3719 93.2919 -1437.56 GPRESSAVG: 2325300 938.602 -114.57 96.9453 -99.2786 465.579 69.6653 95.1707 96.3751 -1435.17 ENERGY: 2325300 6321.3976 12251.7743 4998.8212 249.7483 -113492.2019 1240.7320 2.5503 0.0000 34904.6982 -53522.4800 305.8133 -88427.1781 -53338.5957 307.6674 -12206.6808 101.7808 454331.9623 -10.3588 -10.3299 SMD 2325400 -25.1207 -2.06566 -18.0296 0 -0 10.6694 PRESSURE: 2325400 -11736.2 -206.491 230.738 -206.491 -11778.3 -269.026 235.377 -251.904 -14087.4 GPRESSURE: 2325400 508.551 -51.6404 -89.687 -101.459 494.966 -149.372 115.141 -60.8998 -1745.75 PRESSAVG: 2325400 826.391 -55.3536 52.9085 -55.3536 500.661 141.1 51.5512 156.908 -1372.23 GPRESSAVG: 2325400 831.191 -52.6958 62.0699 -60.924 496.191 130.942 54.5582 163.868 -1367.7 ENERGY: 2325400 6305.8454 12232.5342 5002.5475 254.7859 -113621.0909 1236.9951 3.1596 0.0000 35084.3306 -53500.8927 307.3871 -88585.2233 -53314.9131 307.3485 -12533.9662 -247.4098 455217.8174 -15.0610 -13.4386 SMD 2325500 -25.1313 -1.79887 -17.8457 0 0 -2.17738 PRESSURE: 2325500 -11423.3 -126.702 419.63 -126.702 -11788.8 -143.231 417.774 -129.815 -13779.5 GPRESSURE: 2325500 714.404 -131.173 382.995 -167.228 672.325 -47.0283 77.2372 -10.7332 -1432.44 PRESSAVG: 2325500 852.262 -54.2864 165.343 -54.2864 540.407 75.5886 166.788 92.1485 -1365 GPRESSAVG: 2325500 850.217 -61.9998 169.758 -57.8617 539.101 81.8361 163.225 81.7439 -1373.01 ENERGY: 2325500 6423.6015 12263.5526 5002.5842 233.5116 -113538.9776 1143.2463 2.3476 0.0000 35005.8264 -53464.3073 306.6993 -88470.1338 -53279.0114 307.5013 -12330.5435 -15.2380 455820.3663 9.2245 5.4371 SMD 2325600 -25.3483 -1.46663 -18.0823 0 -0 14.1953 PRESSURE: 2325600 -11053.4 -335.789 6.10255 -335.789 -11781.3 -55.6253 -9.3534 -34.776 -12651 GPRESSURE: 2325600 927.137 -183.204 -16.6618 -113.932 600.746 -110.4 -34.7863 -17.4517 -476.121 PRESSAVG: 2325600 864.275 -136.058 151.251 -136.058 506.417 84.8082 145.827 102.563 -1273.48 GPRESSAVG: 2325600 865.253 -126.202 145.564 -133 503.055 85.3334 139.732 102.548 -1270.82 ENERGY: 2325600 6388.9603 12163.3839 5040.2553 244.4098 -113661.8903 1459.3795 2.6974 0.0000 34989.8838 -53372.9203 306.5596 -88362.8042 -53189.1422 307.7433 -11828.5672 350.5873 455459.5943 32.4024 32.4965 SMD 2325700 -25.5114 -1.72599 -17.8671 0 0 -0.825246 PRESSURE: 2325700 -11249.8 -211.227 268.147 -211.227 -11588.2 125.912 248.616 143.609 -12958.9 GPRESSURE: 2325700 673.218 106.929 154.715 -33.4441 270.428 112.425 47.6601 215.951 -951.737 PRESSAVG: 2325700 750.803 -126.72 106.599 -126.72 447.317 166.086 97.9427 177.667 -1192.73 GPRESSAVG: 2325700 749.685 -134.533 101.129 -132.361 445.956 163.567 100.263 186.411 -1189.75 ENERGY: 2325700 6283.9365 12199.9291 5000.5256 237.1502 -113300.8348 1281.9572 2.6001 0.0000 34962.7985 -53331.9376 306.3223 -88294.7361 -53142.8752 307.7443 -11932.3141 -2.6968 457048.1066 1.7970 1.9634 SMD 2325800 -25.4672 -2.09697 -17.7064 0 0 -12.0641 PRESSURE: 2325800 -11060.5 36.807 125.657 36.807 -11276.3 -316.766 111.661 -296.383 -13305.7 GPRESSURE: 2325800 1018.9 33.9807 90.4789 111.173 901.79 -149.824 30.648 -55.1412 -844.212 PRESSAVG: 2325800 737.108 -3.38995 166.818 -3.38995 485.142 12.1459 146.726 35.0831 -1208.7 GPRESSAVG: 2325800 741.07 -8.5045 166.668 2.40933 491.732 12.1002 147.395 22.4079 -1213.39 ENERGY: 2325800 6332.7335 12044.5179 4988.8669 232.0767 -113556.7567 1377.5514 5.6940 0.0000 35269.4500 -53305.8663 309.0090 -88575.3163 -53123.1100 307.6973 -11880.8280 358.8256 455877.0696 4.5153 6.4713 SMD 2325900 -25.8992 -2.60349 -17.1181 0 0 -53.009 PRESSURE: 2325900 -11718.3 43.5361 297.893 43.5361 -12201.2 -21.5693 286.001 -11.1695 -13722.1 GPRESSURE: 2325900 383.348 76.914 109.595 -22.7957 225.019 114.712 195.243 -26.4436 -1506.55 PRESSAVG: 2325900 806.278 -2.55046 -69.6183 -2.55046 387.531 -61.3201 -82.7648 -47.8155 -1288.62 GPRESSAVG: 2325900 804.519 11.7126 -55.9379 -0.180986 388.577 -57.0694 -99.2713 -55.5168 -1284.67 ENERGY: 2325900 6332.7517 12251.6300 5015.7963 268.0782 -113538.3031 1298.7095 3.8433 0.0000 35115.1074 -53252.3866 307.6567 -88367.4940 -53065.9408 308.6133 -12547.1956 -299.3941 456127.1183 -31.6032 -30.5260 SMD 2326000 -25.9185 -2.98233 -16.8181 0 0 -73.9153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2326000 -11518.9 -157.958 462.927 -157.958 -12002.6 18.6295 463.594 25.5792 -13419.9 GPRESSURE: 2326000 690.633 -227.237 168.957 -337.005 26.7021 -27.9211 280.087 126.317 -1289.52 PRESSAVG: 2326000 732.923 44.4125 103.51 44.4125 387.538 66.7695 104.983 71.6793 -1184.84 GPRESSAVG: 2326000 730.512 35.9353 90.0548 38.4319 389.995 60.7361 119.57 85.4965 -1179.36 TIMING: 2326000 CPU: 54114.2, 0.0231345/step Wall: 54114.2, 0.0231345/step, 23.6101 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2326000 6476.4753 12170.6839 4975.6743 248.9097 -113473.2067 1199.7934 0.9481 0.0000 35113.3807 -53287.3413 307.6416 -88400.7220 -53108.4723 308.8966 -12313.7588 -190.7284 455800.0945 -21.4595 -19.6165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2326000 WRITING COORDINATES TO DCD FILE AT STEP 2326000 WRITING COORDINATES TO RESTART FILE AT STEP 2326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2326000 FINISHED WRITING RESTART VELOCITIES SMD 2326100 -25.9045 -3.49385 -16.7937 0 0 -75.6849 PRESSURE: 2326100 -10646.7 -101.369 459.738 -101.369 -11273.3 267.528 468.636 269.048 -13311.4 GPRESSURE: 2326100 1350.62 -120.206 288.93 -158.683 1120.02 257.038 256.344 136.358 -971.128 PRESSAVG: 2326100 821.493 -58.5928 194.876 -58.5928 474.786 -46.0722 200.368 -40.2201 -1237.13 GPRESSAVG: 2326100 825.853 -46.4507 194.09 -62.3398 470.34 -43.4779 193.869 -38.0714 -1241.63 ENERGY: 2326100 6364.4455 12272.5883 4983.9771 257.3222 -113615.6297 1497.5225 0.4293 0.0000 35020.8407 -53218.5040 306.8308 -88239.3447 -53040.9061 307.8463 -11743.8004 499.8375 455603.5965 19.7155 18.1870 SMD 2326200 -26.0709 -3.30042 -16.779 0 0 -76.7714 PRESSURE: 2326200 -11661.2 -326.379 545.976 -326.379 -12061.3 -1.46731 551.713 2.96453 -13396.7 GPRESSURE: 2326200 469.173 -408.537 417.017 -488.068 151.501 117.545 414.815 35.7771 -1325.84 PRESSAVG: 2326200 729.351 -111.036 142.25 -111.036 458.644 51.9247 146.301 56.3774 -1270.59 GPRESSAVG: 2326200 721.883 -116.612 143.827 -102.087 463.026 61.6092 152.503 43.6324 -1273.12 ENERGY: 2326200 6393.0302 12293.3561 5092.8086 278.3775 -113312.0390 1153.3870 0.9966 0.0000 34932.3511 -53167.7320 306.0555 -88100.0830 -52987.0403 308.0742 -12373.0768 -235.0547 456737.4957 -27.5304 -29.4043 SMD 2326300 -26.1307 -2.90623 -17.3822 0 0 -34.9353 PRESSURE: 2326300 -11098.2 246.53 352.176 246.53 -11393.5 72.0903 357.192 67.4126 -13577.5 GPRESSURE: 2326300 806.23 42.6141 179.913 6.74466 838.287 288.24 101.454 122.154 -1278.03 PRESSAVG: 2326300 696.483 -9.32232 146.303 -9.32232 426.086 34.6364 157.209 28.185 -1154.79 GPRESSAVG: 2326300 706.277 -8.43283 151.055 -26.8323 425.239 20.9681 144.269 34.7407 -1155.19 ENERGY: 2326300 6353.5469 12163.2829 5034.9240 253.4183 -113476.1061 1240.4411 1.4047 0.0000 35290.7064 -53138.3818 309.1952 -88429.0882 -52959.3241 308.4678 -12023.0673 122.1622 455023.9000 -10.7390 -7.8925 SMD 2326400 -25.4406 -2.97746 -17.9746 0 -0 6.15931 PRESSURE: 2326400 -12262.7 108.417 -115.775 108.417 -12317 -181.471 -120.263 -178.768 -13755.3 GPRESSURE: 2326400 21.5538 87.5274 -45.2343 253.223 -32.0517 130.892 73.424 -32.0814 -1613 PRESSAVG: 2326400 730.012 -44.1644 150.97 -44.1644 413.548 70.5268 149.957 71.8758 -1157.31 GPRESSAVG: 2326400 722.518 -41.5396 154.459 -31.8973 417.246 72.9242 156.478 70.7546 -1161.38 ENERGY: 2326400 6316.8425 12062.3649 5133.9305 258.8583 -113144.6974 907.3017 1.3835 0.0000 35278.1346 -53185.8814 309.0851 -88464.0160 -52995.4910 308.7511 -12778.3478 -541.1673 455998.3033 -4.5833 -7.2046 SMD 2326500 -25.2096 -2.49988 -18.6783 0 -0 54.9765 PRESSURE: 2326500 -11400.6 123.813 247.073 123.813 -11764.2 -105.808 250.691 -96.6884 -13579.5 GPRESSURE: 2326500 730.754 62.0015 115.515 -70.907 405.948 -19.2014 153.507 -13.793 -1422.26 PRESSAVG: 2326500 630.013 51.8392 121.565 51.8392 504.652 -46.8802 118.873 -42.5568 -1085.01 GPRESSAVG: 2326500 627.293 46.6416 113.82 48.7657 501.805 -45.0097 137.352 -40.2778 -1079.59 ENERGY: 2326500 6434.1541 12329.7473 5048.2081 261.5156 -113430.2522 1105.2304 2.5582 0.0000 35038.5576 -53210.2808 306.9861 -88248.8384 -53026.6090 308.6662 -12248.0865 -95.1866 455543.5598 16.5531 16.5013 SMD 2326600 -25.129 -2.66412 -18.6156 0 -0 50.5551 PRESSURE: 2326600 -11670.5 195.747 198.405 195.747 -11661.5 57.1268 209.845 58.6489 -13049 GPRESSURE: 2326600 824.061 -10.6249 99.5848 -7.22533 567.257 17.3483 90.1827 -62.7866 -1151.1 PRESSAVG: 2326600 789.414 31.8502 128.813 31.8502 368.139 93.0712 137.824 99.9162 -1219.48 GPRESSAVG: 2326600 797.77 38.8146 133.52 20.047 374.8 95.3952 127.681 97.3093 -1224.17 ENERGY: 2326600 6390.0553 12152.2723 5052.7685 262.0329 -113718.1218 1511.0469 2.5931 0.0000 35105.0107 -53242.3423 307.5683 -88347.3530 -53058.0243 307.9345 -12126.9978 80.0717 455779.5274 -20.6437 -17.2008 SMD 2326700 -25.3738 -2.47585 -18.2748 0 -0 26.8054 PRESSURE: 2326700 -11193.4 -48.4974 15.0763 -48.4974 -12034.3 89.4371 26.3784 95.7406 -12945.5 GPRESSURE: 2326700 1070.28 -121.85 54.5163 -26.1518 134.157 78.7874 19.6882 -41.2274 -917.341 PRESSAVG: 2326700 799.972 70.4681 208.872 70.4681 347.866 96.6488 223.743 96.9908 -1135.81 GPRESSAVG: 2326700 797.778 64.9572 202.48 76.1478 343.182 89.0866 214.423 100.279 -1135.65 ENERGY: 2326700 6237.7706 12257.0093 5071.3693 251.7589 -113616.1482 1391.2230 1.7745 0.0000 35202.9850 -53202.2576 308.4267 -88405.2426 -53013.1456 308.2621 -12057.7451 95.6971 456595.0171 4.0102 1.7701 SMD 2326800 -25.8765 -2.10202 -17.8778 0 0 -0.847825 PRESSURE: 2326800 -11136.9 0.931093 93.5769 0.931093 -12253.2 8.37531 112.895 6.50607 -13155.9 GPRESSURE: 2326800 968.976 -52.0131 -2.51136 -42.2691 274.651 -9.04792 2.48403 30.9471 -858.369 PRESSAVG: 2326800 865.234 74.6613 98.2862 74.6613 327.559 127.985 111.407 132.53 -1175.66 GPRESSAVG: 2326800 861.642 67.1424 110 81.3335 326.251 133.326 118.662 132.338 -1169.71 ENERGY: 2326800 6344.9301 12275.4752 5054.5535 279.7920 -113605.8077 1337.2497 2.2710 0.0000 35064.7063 -53246.8299 307.2151 -88311.5361 -53058.1939 308.4924 -12182.0046 128.4193 455551.7619 5.7097 6.0626 SMD 2326900 -25.8779 -2.20729 -17.0521 0 0 -58.2857 PRESSURE: 2326900 -10671.4 -138.972 68.3606 -138.972 -11640.6 -107.652 77.2076 -104.613 -13210.8 GPRESSURE: 2326900 1276.35 -82.07 16.566 -48.21 484.71 -235.143 121.378 -42.022 -942.342 PRESSAVG: 2326900 760.104 63.4463 51.5317 63.4463 474.599 -54.7421 56.821 -51.8108 -1177.25 GPRESSAVG: 2326900 759.01 83.5141 45.9585 57.852 477.29 -43.5596 60.5348 -46.7586 -1180.57 ENERGY: 2326900 6298.8678 12257.4298 5061.0484 247.6457 -113297.7593 1268.2639 2.3486 0.0000 34950.2182 -53211.9369 306.2121 -88162.1551 -53030.2380 307.4064 -11840.9174 272.9061 454884.0536 19.1499 18.5771 SMD 2327000 -25.6848 -2.40952 -17.164 0 0 -50.584 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2327000 -11510.2 -319.816 -204.779 -319.816 -11910.9 276.285 -208.24 288.426 -13269.2 GPRESSURE: 2327000 681.812 -147.166 -186.471 -245.572 76.6386 242.181 -283.302 283.474 -1217.92 PRESSAVG: 2327000 801.454 103.173 62.5317 103.173 374 84.5123 62.2402 93.7018 -1180.21 GPRESSAVG: 2327000 811.946 89.1195 59.1047 98.2633 372.25 72.8426 58.4226 88.029 -1182.19 TIMING: 2327000 CPU: 54137.4, 0.023157/step Wall: 54137.4, 0.023157/step, 23.6266 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2327000 6356.8199 12189.3210 5041.2280 261.7687 -113185.7789 1044.5361 3.1727 0.0000 34996.9711 -53291.9615 306.6217 -88288.9325 -53109.4347 307.7129 -12230.1063 -153.1573 456137.3685 -1.5860 0.6683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2327000 WRITING COORDINATES TO DCD FILE AT STEP 2327000 WRITING COORDINATES TO RESTART FILE AT STEP 2327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2327000 FINISHED WRITING RESTART VELOCITIES SMD 2327100 -25.687 -2.73842 -17.4007 0 0 -34.2039 PRESSURE: 2327100 -11496.9 -74.09 -389.151 -74.09 -11671 -67.737 -395.433 -60.6539 -13439.3 GPRESSURE: 2327100 999.23 -190.517 -216.148 -86.7062 512.445 -8.84832 -237.503 -149.868 -1448.49 PRESSAVG: 2327100 826.834 -61.781 -4.67969 -61.781 353.947 -50.7481 -9.54201 -41.8124 -1082.93 GPRESSAVG: 2327100 833.537 -60.4066 -3.81218 -50.2244 350.957 -43.4497 -7.18335 -49.1946 -1087.25 ENERGY: 2327100 6307.4322 12132.8507 5052.5708 235.7672 -113612.4987 1352.8384 3.4365 0.0000 35276.3234 -53251.2795 309.0692 -88527.6029 -53067.4120 308.4579 -12202.4071 21.0607 455763.9084 32.6169 32.4156 SMD 2327200 -26.2327 -2.89488 -17.4374 0 0 -31.7245 PRESSURE: 2327200 -12167 -94.3617 -234.297 -94.3617 -12141.4 -566.437 -218.031 -560.172 -13936.5 GPRESSURE: 2327200 183.047 -59.4312 -144.788 -69.5006 44.9616 -153.597 -142.959 -259.798 -1771.51 PRESSAVG: 2327200 767.652 51.4186 -50.061 51.4186 366.049 -36.3044 -46.6911 -29.1291 -1209.19 GPRESSAVG: 2327200 756.404 59.81 -39.6031 34.4155 363.403 -41.8648 -43.1931 -21.6575 -1202.95 ENERGY: 2327200 6412.9038 12274.8595 5011.0682 252.9444 -113418.6609 1166.8308 1.5453 0.0000 35058.9477 -53239.5613 307.1647 -88298.5090 -53050.8625 308.5410 -12748.2844 -514.5013 456034.7510 -25.1643 -27.7144 SMD 2327300 -26.1078 -2.91678 -17.9762 0 -0 5.63954 PRESSURE: 2327300 -11471 247.671 -111.706 247.671 -11511.6 -274.259 -109.477 -264.499 -13447.5 GPRESSURE: 2327300 722.117 64.8895 -23.0872 185.075 444.503 -128.733 -9.11206 -101.932 -1186.36 PRESSAVG: 2327300 650.639 22.627 52.6915 22.627 463.838 -114.379 58.4473 -102.626 -1131.58 GPRESSAVG: 2327300 644.601 12.8227 45.0374 48.742 470.246 -110.619 52.4317 -100.341 -1130.04 ENERGY: 2327300 6353.1602 12310.3742 4964.0346 251.5508 -113031.2181 885.1185 1.7700 0.0000 35064.0696 -53201.1402 307.2096 -88265.2098 -53016.2779 308.2459 -12143.3541 -6.5806 456968.0889 -5.7025 -5.0658 SMD 2327400 -26.1485 -2.923 -17.6238 0 0 -18.9142 PRESSURE: 2327400 -11351.5 -25.7982 4.42018 -25.7982 -11289.2 -0.0617196 19.3637 15.8507 -13307.2 GPRESSURE: 2327400 779.481 155.562 134.944 -24.1322 752.499 154.434 -89.2524 -185.56 -997.293 PRESSAVG: 2327400 678.873 80.2508 -41.6304 80.2508 549.022 -165.966 -32.3586 -154.56 -1223.49 GPRESSAVG: 2327400 689.34 80.3276 -48.8522 69.6961 546.082 -182.836 -25.3789 -156.755 -1225.36 ENERGY: 2327400 6311.8983 12166.7695 5046.6419 244.0348 -113534.5134 1465.4255 2.5219 0.0000 35023.1145 -53274.1070 306.8507 -88297.2215 -53088.4933 307.0348 -11982.6024 178.2291 457054.8780 1.4683 3.3542 SMD 2327500 -25.9677 -2.58643 -18.007 0 -0 7.64317 PRESSURE: 2327500 -11704.3 -108.484 -261.216 -108.484 -12030.6 -152.906 -250.573 -136.887 -13833.3 GPRESSURE: 2327500 674.263 -120.47 -213.277 74.163 389.345 121.891 -220.6 -89.2244 -1426.12 PRESSAVG: 2327500 761.591 73.4481 23.2983 73.4481 549.153 -39.9519 35.457 -23.4264 -1328.19 GPRESSAVG: 2327500 760.144 64.7445 21.7211 81.7107 554.67 -28.57 28.5684 -21.7413 -1334.19 ENERGY: 2327500 6301.0745 12149.2144 5040.3500 241.9132 -113633.2796 1558.3746 3.0191 0.0000 35157.8344 -53181.4993 308.0311 -88339.3338 -52995.8312 307.1066 -12522.7320 -120.8368 457097.0261 -5.8154 -6.4584 SMD 2327600 -25.9227 -2.3464 -18.3074 0 -0 28.4438 PRESSURE: 2327600 -11967.4 183.884 166.789 183.884 -12089.7 160.634 179.315 171.307 -13735.6 GPRESSURE: 2327600 357.455 115.305 292.265 244.037 230.986 156.074 120.8 240.338 -1430.66 PRESSAVG: 2327600 755.69 138.002 -33.4469 138.002 614.891 10.2284 -23.2174 21.0301 -1317.14 GPRESSAVG: 2327600 741.479 140.686 -30.1724 124.604 610.638 7.89902 -19.1613 21.2956 -1310.55 ENERGY: 2327600 6330.1919 12240.1317 5025.0705 237.3176 -113162.2942 1025.9469 2.8420 0.0000 35099.5508 -53201.2427 307.5204 -88300.7935 -53012.3858 308.9880 -12597.5974 -280.7383 457310.3091 17.8135 13.8556 SMD 2327700 -25.3152 -2.03407 -18.4967 0 -0 41.5257 PRESSURE: 2327700 -11013.7 146.767 15.4984 146.767 -11432.4 -144.374 18.0272 -135.409 -13070.9 GPRESSURE: 2327700 952.926 -22.9086 51.6541 225.995 758.641 -127.7 -4.32329 -31.2228 -1023.32 PRESSAVG: 2327700 800.354 149.122 -11.466 149.122 378.507 63.8584 -9.17767 76.022 -1244.36 GPRESSAVG: 2327700 812.735 147.862 -4.00402 166.787 375.041 61.2409 -13.1277 75.9838 -1255.03 ENERGY: 2327700 6327.0312 12169.3233 5005.8825 239.8686 -113603.4100 1447.1721 3.3106 0.0000 35269.5344 -53141.2873 309.0097 -88410.8217 -52955.4503 308.5199 -11838.9954 229.4151 455407.7825 -21.8338 -22.4193 SMD 2327800 -24.6405 -1.76435 -18.6316 0 -0 50.8337 PRESSURE: 2327800 -10906.7 327.251 401.712 327.251 -11187.2 410.794 398.506 420.66 -13375.8 GPRESSURE: 2327800 860.347 58.5591 380.786 468.897 695.342 319.755 275.895 218.09 -1172.29 PRESSAVG: 2327800 796.485 102.609 -109.051 102.609 551.746 -30.5379 -108.142 -26.4845 -1308.78 GPRESSAVG: 2327800 787.379 120.418 -120.868 82.828 551.776 -23.4153 -92.5401 -31.4025 -1296.05 ENERGY: 2327800 6453.1331 12168.2277 5062.3274 238.8706 -113472.8695 1323.4897 2.0984 0.0000 35059.6295 -53165.0931 307.1707 -88224.7226 -52977.4062 308.9135 -11823.2097 127.8003 455532.3657 13.1496 14.3696 SMD 2327900 -24.5445 -1.91377 -18.7075 0 -0 56.0362 PRESSURE: 2327900 -11570.1 247.015 114.141 247.015 -11472 29.2595 109.011 31.4923 -13399 GPRESSURE: 2327900 599.111 68.0517 202.065 135.635 641.692 134.41 172.1 -117.211 -1373.36 PRESSAVG: 2327900 791.475 124.675 -22.1042 124.675 634.779 -37.9341 -25.2076 -33.6729 -1345.23 GPRESSAVG: 2327900 799.39 111.792 -12.2338 131.565 642.472 -32.6997 -40.9213 -35.7468 -1347.23 ENERGY: 2327900 6359.4989 12143.3147 5031.7874 252.5769 -113348.8599 1165.3794 2.7717 0.0000 35201.4836 -53192.0473 308.4135 -88393.5310 -53013.2424 308.6545 -12147.0422 -44.1851 455258.0232 27.0079 31.5448 SMD 2328000 -24.861 -2.16317 -18.5213 0 -0 43.027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2328000 -11587.1 39.8518 -127.617 39.8518 -12103.9 -46.2399 -126.451 -50.3405 -13714 GPRESSURE: 2328000 725.407 -24.8138 -52.2716 -60.2228 -41.9926 84.939 -227.791 -28.7618 -1486.83 PRESSAVG: 2328000 712.653 33.0915 7.40152 33.0915 487.306 52.2 1.11844 53.4837 -1149.26 GPRESSAVG: 2328000 710.735 35.8801 1.67564 33.3508 485.786 46.9937 2.33293 68.385 -1154.23 TIMING: 2328000 CPU: 54160.7, 0.023285/step Wall: 54160.7, 0.023285/step, 23.7507 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2328000 6422.1224 12278.9471 4987.1475 246.2808 -113647.2544 1304.9071 2.6925 0.0000 35224.6215 -53180.5354 308.6162 -88405.1569 -52993.3952 308.9213 -12468.3409 -267.8044 456062.5946 16.8995 14.0960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2328000 WRITING COORDINATES TO DCD FILE AT STEP 2328000 WRITING COORDINATES TO RESTART FILE AT STEP 2328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2328000 FINISHED WRITING RESTART VELOCITIES SMD 2328100 -25.0397 -1.72186 -18.1579 0 -0 17.7088 PRESSURE: 2328100 -10714 193.134 -135.294 193.134 -11485.8 220.172 -119.359 222.82 -13282.6 GPRESSURE: 2328100 1467.47 134.5 50.6725 198.891 560.421 244.824 -112.548 139.01 -983.088 PRESSAVG: 2328100 728.913 -32.4972 -46.468 -32.4972 496.847 33.568 -37.7191 33.4997 -1235.71 GPRESSAVG: 2328100 730.874 -39.3655 -41.2158 -41.9562 494.068 32.5666 -24.3768 24.1621 -1231.34 ENERGY: 2328100 6336.6530 12214.9440 5047.0680 253.9944 -113678.0427 1352.6426 3.6475 0.0000 35211.6353 -53257.4578 308.5024 -88469.0931 -53074.3747 308.3555 -11827.4693 348.2665 455431.9313 -3.3177 -2.1317 SMD 2328200 -25.2925 -1.72536 -18.1647 0 -0 18.1143 PRESSURE: 2328200 -11416.7 222.438 -257.444 222.438 -11406.4 47.3062 -240.544 42.382 -13599.2 GPRESSURE: 2328200 767.603 9.45974 51.205 120.278 585.713 106.312 -147.977 197.029 -1298.69 PRESSAVG: 2328200 677.19 48.7803 -89.0456 48.7803 446.689 38.8143 -71.9237 36.1943 -1077.21 GPRESSAVG: 2328200 683.38 57.9239 -89.9892 60.3332 447.081 37.9934 -83.5426 38.0303 -1076.43 ENERGY: 2328200 6354.2434 12235.5426 4978.8374 246.4453 -113309.4077 1144.0046 2.0412 0.0000 35008.3663 -53339.9270 306.7215 -88348.2933 -53149.5660 307.9663 -12140.7633 18.2095 455574.1770 15.5550 18.0116 LDB: ============= START OF LOAD BALANCING ============== 54209.8 LDB: ============== END OF LOAD BALANCING =============== 54209.8 SMD 2328300 -25.3152 -1.69484 -18.3466 0 -0 30.6825 PRESSURE: 2328300 -11581.9 249.816 -316.547 249.816 -11556.6 -65.1523 -298.127 -65.9293 -13375.1 GPRESSURE: 2328300 846.232 158.99 -237.017 237.765 748.883 -108.157 -184.317 35.9754 -1093.43 PRESSAVG: 2328300 656.222 178.983 33.302 178.983 408.206 93.1688 51.4634 87.7377 -1098.57 GPRESSAVG: 2328300 651.915 178.483 30.075 173.633 409.837 98.1516 45.8316 85.9032 -1096.96 ENERGY: 2328300 6449.2405 12143.0190 5011.8311 262.3348 -113782.2043 1464.2526 1.6885 0.0000 35048.6596 -53401.1782 307.0746 -88449.8378 -53217.0715 307.1854 -12171.2076 167.2290 454551.3507 -11.3790 -11.7353 LDB: ============= START OF LOAD BALANCING ============== 54212.1 LDB: TIME 54212.1 LOAD: AVG 1.55115 MAX 1.59778 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26824 LDB: TIME 54212.1 LOAD: AVG 1.55115 MAX 1.59778 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26824 LDB: ============== END OF LOAD BALANCING =============== 54212.1 SMD 2328400 -24.8924 -1.75983 -18.3945 0 -0 33.9398 PRESSURE: 2328400 -11636.2 101.48 422.454 101.48 -11930.6 30.9962 430.597 24.7311 -13313.9 GPRESSURE: 2328400 497.907 37.7212 230.398 103.412 283.098 56.0705 104.78 226.89 -1303.42 PRESSAVG: 2328400 631.616 52.5453 59.816 52.5453 389.553 99.1615 71.5829 95.7374 -1061.87 GPRESSAVG: 2328400 629.974 53.6377 58.2282 51.2519 388.547 94.889 76.2004 102.311 -1073.12 ENERGY: 2328400 6379.6931 12175.7628 4987.5254 246.5172 -113253.9278 1091.7763 1.8221 0.0000 34992.5978 -53378.2331 306.5834 -88370.8309 -53198.0530 307.2932 -12293.5545 -174.1371 455736.9857 -13.5681 -18.2004 SMD 2328500 -25.4095 -2.30562 -18.763 0 -0 59.4764 PRESSURE: 2328500 -11907.8 178.778 447.366 178.778 -12242.4 219.842 450.132 212.401 -13286.2 GPRESSURE: 2328500 224.335 -43.4619 143.167 -76.3673 -187.199 111.226 28.2488 250.51 -1393.36 PRESSAVG: 2328500 691.683 8.41226 125.066 8.41226 286.148 4.97266 127.452 -1.40191 -1022.3 GPRESSAVG: 2328500 690.101 4.26614 123.153 11.8542 285.289 -2.72255 124.213 -9.04694 -1017.75 ENERGY: 2328500 6378.6710 12216.1564 5021.5623 240.1064 -113207.4093 1007.6126 2.3162 0.0000 35035.3724 -53305.6119 306.9581 -88340.9844 -53117.4568 307.7597 -12478.8245 -452.0752 456496.4498 -14.8242 -14.1216 SMD 2328600 -25.9234 -2.46686 -18.6745 0 -0 53.257 PRESSURE: 2328600 -10903.8 -155.563 -24.9714 -155.563 -11069.9 3.54037 -0.309068 -4.53748 -12483.1 GPRESSURE: 2328600 1270.27 -168.376 -94.4589 49.6017 1054.09 74.0529 -57.8707 218.06 -229.008 PRESSAVG: 2328600 706.671 49.666 23.477 49.666 332.066 198.978 32.1597 192.285 -1069.36 GPRESSAVG: 2328600 707.522 57.5439 29.694 55.607 329.222 205.049 33.6126 194.695 -1059.18 ENERGY: 2328600 6350.5996 12232.8503 4985.7936 233.9721 -113557.6166 1331.4741 1.7925 0.0000 35089.5127 -53331.6218 307.4325 -88421.1345 -53149.0933 308.1586 -11485.6135 698.4533 454631.1246 -10.2077 -7.4801 SMD 2328700 -25.2936 -2.1496 -18.9011 0 -0 68.933 PRESSURE: 2328700 -11938.8 -127.477 -19.1539 -127.477 -12266.1 -35.1841 -22.2646 -33.106 -13640.5 GPRESSURE: 2328700 507.692 36.7499 136.693 29.2078 21.3572 256.471 0.261472 164.73 -1239.37 PRESSAVG: 2328700 710.806 17.3562 -10.0442 17.3562 399.866 62.1454 -8.26684 64.8301 -1132.68 GPRESSAVG: 2328700 715.405 12.8385 -15.1703 10.8242 399.792 66.6186 -4.51261 66.1969 -1134.81 ENERGY: 2328700 6351.0538 12210.4511 5007.3430 271.4012 -113465.7804 1154.1825 1.2063 0.0000 35190.7452 -53279.3973 308.3194 -88470.1425 -53092.6523 308.2414 -12615.0993 -236.7747 454908.2300 -7.3350 -6.5382 SMD 2328800 -25.1375 -1.40166 -18.8594 0 -0 65.963 PRESSURE: 2328800 -11456.7 -361.412 298.171 -361.412 -12001.6 -48.6292 285.304 -47.7038 -13306.3 GPRESSURE: 2328800 886.855 -239.5 316.243 -162.962 700.106 20.2915 202.777 137.302 -860.929 PRESSAVG: 2328800 731.354 -15.5599 22.5845 -15.5599 497.336 120.843 15.659 121.441 -1166.09 GPRESSAVG: 2328800 728.128 -17.3718 26.2894 -10.1145 506.96 115.807 16.5334 123.912 -1172.03 ENERGY: 2328800 6362.2421 12220.7478 5064.3227 260.7811 -113482.2780 1343.3037 2.0755 0.0000 35050.5552 -53178.2499 307.0912 -88228.8051 -52989.5588 308.2579 -12254.8571 242.0104 454169.1451 20.8671 21.0190 SMD 2328900 -25.2251 -1.51208 -19.0728 0 -0 80.7199 PRESSURE: 2328900 -10885.4 -115.78 343.213 -115.78 -12070 185.707 330.573 194.636 -13624.7 GPRESSURE: 2328900 979.937 -122.93 279.205 55.0544 469.711 110.045 228.494 113.811 -1245.74 PRESSAVG: 2328900 811.68 45.0473 142.633 45.0473 400.985 136.631 140.201 139.023 -1235.93 GPRESSAVG: 2328900 806.618 40.2385 144.066 39.5921 396.838 139.202 134.124 126.862 -1235.3 ENERGY: 2328900 6344.4431 12213.4873 5070.1104 249.2933 -113360.7277 1157.2306 2.5980 0.0000 35131.1551 -53192.4099 307.7973 -88323.5650 -53010.5129 308.6859 -12193.3611 67.9694 454997.8570 -7.7565 -10.6163 SMD 2329000 -25.4692 -2.02875 -18.8318 0 -0 63.9037 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2329000 -11431.7 -253.672 -443.675 -253.672 -12301.6 299.544 -450.714 313.945 -13967.6 GPRESSURE: 2329000 767.9 -139.19 -386.206 -85.1679 138.142 281.219 -281.135 148.576 -1744.39 PRESSAVG: 2329000 810.867 -29.9936 -86.7329 -29.9936 491.361 58.5085 -96.7295 69.3476 -1304.99 GPRESSAVG: 2329000 811.632 -23.7032 -76.9624 -37.7611 492.522 59.7521 -102.82 72.903 -1296.16 TIMING: 2329000 CPU: 54184, 0.0233379/step Wall: 54184, 0.0233379/step, 23.7982 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2329000 6494.6752 12188.4623 5035.8505 236.9919 -113341.3172 1076.2410 1.6611 0.0000 35084.7303 -53222.7049 307.3906 -88307.4353 -53038.9915 308.2549 -12566.9481 -279.4492 455738.6820 -0.9216 2.6646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2329000 WRITING COORDINATES TO DCD FILE AT STEP 2329000 WRITING COORDINATES TO RESTART FILE AT STEP 2329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2329000 FINISHED WRITING RESTART VELOCITIES SMD 2329100 -25.4418 -1.94117 -18.5505 0 -0 44.2902 PRESSURE: 2329100 -11687.7 283.051 232.099 283.051 -11620.7 169.807 225.18 188.925 -13164 GPRESSURE: 2329100 764.585 297.399 296.123 266.024 715.402 -34.9534 186.098 1.36651 -871.237 PRESSAVG: 2329100 648.248 -31.7643 30.3814 -31.7643 362.314 154.795 30.9756 170.509 -1119.37 GPRESSAVG: 2329100 656.22 -35.1831 23.9117 -33.0509 356.383 161.142 45.0618 174.275 -1136.69 ENERGY: 2329100 6406.7633 12270.7413 5023.0538 264.2538 -113589.6864 1379.0636 3.3057 0.0000 35048.7973 -53193.7076 307.0758 -88242.5050 -53010.9466 308.4657 -12157.4500 202.9163 455125.5537 -36.2680 -41.3632 SMD 2329200 -24.9474 -2.04729 -18.3648 0 -0 31.3219 PRESSURE: 2329200 -11496.4 -53.4427 -84.9779 -53.4427 -11638.4 107.148 -98.2417 123.531 -13808.6 GPRESSURE: 2329200 726.391 91.9026 86.1623 128.895 780.99 94.5016 34.6396 55.4844 -1504.02 PRESSAVG: 2329200 761.209 6.91749 30.1594 6.91749 435.817 20.5008 20.1676 35.7054 -1062.69 GPRESSAVG: 2329200 756.742 8.41552 33.4229 14.8597 436.288 10.1566 1.39552 37.2567 -1064.4 ENERGY: 2329200 6394.3295 12046.5928 5055.6500 240.6668 -113366.4647 1228.0540 2.6400 0.0000 35238.4613 -53160.0704 308.7375 -88398.5317 -52974.4422 308.2442 -12314.4602 1.1201 455717.1032 44.7784 42.8778 SMD 2329300 -24.6966 -1.99457 -18.3941 0 -0 33.2853 PRESSURE: 2329300 -11386.6 29.2136 -80.2101 29.2136 -12075.7 -210.327 -93.4184 -200.089 -12967.5 GPRESSURE: 2329300 764.406 8.19082 -156.224 31.9009 338.348 -135.925 60.0293 -133.219 -1079.9 PRESSAVG: 2329300 605.6 -65.1486 61.6842 -65.1486 412.949 117.07 51.4128 129.369 -1041.18 GPRESSAVG: 2329300 599.573 -74.1387 57.6721 -60.6078 422.883 118.392 67.2219 134.612 -1035.14 ENERGY: 2329300 6373.5763 12150.0478 5105.1875 236.3141 -113606.9145 1390.3752 2.0507 0.0000 35217.2810 -53132.0819 308.5519 -88349.3629 -52946.0041 308.8231 -12143.2990 7.6169 454484.4765 -7.5429 -4.2277 SMD 2329400 -24.8482 -2.39379 -17.9143 0 0 -0.117687 PRESSURE: 2329400 -11369.9 -39.1679 -48.3898 -39.1679 -10977.6 142.667 -60.3985 149.818 -13211 GPRESSURE: 2329400 987.687 -30.5576 -80.8823 -39.2354 877.772 362.019 60.229 150.692 -1201.28 PRESSAVG: 2329400 621.361 20.5924 32.7567 20.5924 445.797 177.197 18.9314 187.44 -1136.31 GPRESSAVG: 2329400 622.544 27.6086 32.643 15.3686 436.064 175.154 15.0103 189.587 -1131.88 ENERGY: 2329400 6372.3832 12281.7454 5052.4280 231.4970 -112971.4250 906.4966 2.8426 0.0000 34981.7315 -53142.3007 306.4882 -88124.0323 -52961.4803 307.6081 -11852.8409 221.3921 455646.0912 -23.0492 -24.4233 SMD 2329500 -24.6036 -2.6119 -17.7892 0 0 -8.8805 PRESSURE: 2329500 -11869.3 225.242 255.17 225.242 -12440.3 296.435 251.162 302.026 -13429.7 GPRESSURE: 2329500 489.339 61.8952 65.4003 103.779 -155.665 295.777 377.635 200.512 -1270.7 PRESSAVG: 2329500 693.39 42.886 19.5871 42.886 476.945 117.026 9.80542 124.795 -1052.85 GPRESSAVG: 2329500 702.31 45.2475 14.5728 42.36 476.489 115.464 13.5352 128.346 -1056.58 ENERGY: 2329500 6396.2409 12189.3918 5064.4642 247.6606 -113514.3878 1189.5809 3.4613 0.0000 35245.3393 -53178.2488 308.7977 -88423.5881 -52990.5415 308.2386 -12579.7887 -312.3408 455165.4612 39.1612 40.7382 SMD 2329600 -24.5486 -2.67361 -17.8147 0 0 -7.17991 PRESSURE: 2329600 -11131.2 -198.503 302.242 -198.503 -11944.9 85.9264 305.386 93.5759 -13263.5 GPRESSURE: 2329600 707.613 -147.268 101.908 -149.92 418.912 -28.4165 152.768 41.7496 -1022.42 PRESSAVG: 2329600 583.041 17.804 29.894 17.804 278.733 140.196 31.1599 146.879 -907.04 GPRESSAVG: 2329600 578.778 14.117 22.0535 23.6078 282.067 137.036 35.9074 133.2 -897.356 ENERGY: 2329600 6431.9744 12212.6482 5107.3079 251.2154 -113263.8541 1206.1379 4.0379 0.0000 34854.7237 -53195.8087 305.3754 -88050.5324 -53013.6470 308.1547 -12113.2269 34.7030 455201.2415 -15.0888 -12.1701 SMD 2329700 -24.8237 -3.04346 -17.4753 0 0 -30.8258 PRESSURE: 2329700 -11490.4 18.0537 160.163 18.0537 -11480 164.082 168.255 163.335 -13092.2 GPRESSURE: 2329700 718.139 107.277 17.8301 105.22 553.195 52.8356 178.558 -40.4418 -1014.52 PRESSAVG: 2329700 745.124 -86.126 116.697 -86.126 447.099 40.831 121.048 43.584 -1183.03 GPRESSAVG: 2329700 737.538 -78.4415 128.566 -85.9889 449.822 45.6419 106.232 45.964 -1190.5 ENERGY: 2329700 6310.9523 12129.9551 5076.9292 247.8155 -113392.9509 1279.7339 3.4484 0.0000 35209.8259 -53134.2907 308.4866 -88344.1165 -52943.8641 307.7982 -12020.8644 85.6038 455022.2607 3.0643 -1.0469 SMD 2329800 -24.7966 -2.85601 -17.4954 0 0 -29.5003 PRESSURE: 2329800 -11588.8 -380.222 419.136 -380.222 -11943.7 68.4325 436.964 81.9337 -13298 GPRESSURE: 2329800 595.176 -122.25 115.866 -129.139 340.013 10.6895 151.901 4.57383 -1168.62 PRESSAVG: 2329800 652.864 -62.4663 63.4028 -62.4663 486.921 110.205 74.2109 114.824 -1170.32 GPRESSAVG: 2329800 659.43 -61.2301 58.2871 -62.1551 482.784 108.099 72.6868 112.313 -1163.66 ENERGY: 2329800 6253.8749 12090.1897 5015.8392 243.1664 -113335.0722 1217.7600 3.2607 0.0000 35416.7996 -53094.1818 310.3000 -88510.9813 -52904.6543 308.4896 -12276.8394 -77.8103 456615.2464 -10.1780 -7.1502 SMD 2329900 -24.5571 -2.57173 -17.7809 0 0 -9.73307 PRESSURE: 2329900 -11290.2 30.7763 50.1075 30.7763 -11536.2 -229.571 66.9798 -207.926 -12988.6 GPRESSURE: 2329900 1192.05 126.16 -120.39 157.33 823.933 -80.7814 49.1405 10.6432 -659.343 PRESSAVG: 2329900 744.251 -21.6285 94.3848 -21.6285 453.935 36.9281 109.385 57.0252 -1134.25 GPRESSAVG: 2329900 743.145 -17.9939 97.9391 -25.5056 467.59 49.774 113.503 64.8975 -1134.28 ENERGY: 2329900 6367.5507 12148.4472 5079.5086 253.7994 -113574.7430 1345.1792 3.0931 0.0000 35279.1510 -53098.0137 309.0940 -88377.1647 -52903.7869 308.5849 -11938.3154 452.2131 455274.4112 21.3105 25.4844 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2330000 -24.4743 -2.72317 -18.0929 0 -0 11.8725 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2330000 -12082.2 -154.041 -295.562 -154.041 -12526.7 -5.98122 -283.857 13.7953 -13721.6 GPRESSURE: 2330000 224.038 -204.55 -301.896 -242.804 -70.583 88.2621 -185.852 21.7737 -1340.94 PRESSAVG: 2330000 716.411 -34.4447 -19.4376 -34.4447 527.081 51.0757 -4.87413 70.958 -1095.02 GPRESSAVG: 2330000 718.283 -35.489 -24.0215 -42.0312 520.196 40.4412 0.452526 73.5056 -1108.44 TIMING: 2330000 CPU: 54207.3, 0.0232305/step Wall: 54207.3, 0.0232305/step, 23.6822 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330000 6412.3572 12233.2157 5062.3842 249.5045 -113284.1399 1021.2703 1.9694 0.0000 35151.9057 -53151.5328 307.9791 -88303.4386 -52968.5670 308.4029 -12776.8555 -395.8273 455663.4910 49.4911 43.3478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2330000 WRITING COORDINATES TO DCD FILE AT STEP 2330000 WRITING COORDINATES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART VELOCITIES SMD 2330100 -24.499 -2.62023 -17.8713 0 0 -3.5923 PRESSURE: 2330100 -11405.5 -36.8781 324.165 -36.8781 -12194 -140.824 346.306 -126.47 -13841 GPRESSURE: 2330100 567.29 -107.822 225.017 -106.04 125.902 51.6369 31.0275 5.81474 -1404.91 PRESSAVG: 2330100 698.904 13.1888 76.1036 13.1888 468.721 117.235 92.3313 133.43 -1195.06 GPRESSAVG: 2330100 701.096 -0.817079 77.1884 24.8088 463.703 117.502 81.1941 131.254 -1185.4 ENERGY: 2330100 6446.5434 12244.5499 5067.6235 275.1384 -113290.9548 1183.4182 1.9492 0.0000 34892.7210 -53179.0113 305.7083 -88071.7323 -52999.6328 307.8455 -12480.1748 -237.2412 455752.1644 -9.1460 -6.8683 SMD 2330200 -24.7851 -2.48868 -17.9045 0 0 -1.35312 PRESSURE: 2330200 -11713.9 151.46 381.958 151.46 -11572 -108.599 389.317 -90.7776 -13395.7 GPRESSURE: 2330200 764.419 45.3761 200.726 117.3 647.387 -53.8578 390.759 -34.0575 -1322.86 PRESSAVG: 2330200 690.229 3.20891 43.3139 3.20891 408.057 124.94 55.8572 142.027 -1047.35 GPRESSAVG: 2330200 681.523 7.29445 44.6996 -3.4906 411.566 128.974 63.3709 133.588 -1054.84 ENERGY: 2330200 6349.6466 12196.8236 5031.3396 262.2312 -113227.9666 1096.2791 2.4794 0.0000 35153.8759 -53135.2912 307.9964 -88289.1671 -52952.3128 308.2276 -12227.1937 29.6489 455987.3808 16.9791 12.7496 SMD 2330300 -25.4448 -2.1999 -17.976 0 -0 3.54199 PRESSURE: 2330300 -10887.4 -74.8017 175.651 -74.8017 -11577.9 307.576 182.597 331.748 -12833.8 GPRESSURE: 2330300 1297.11 53.3427 82.3155 14.9097 794.689 177.24 -69.973 179.982 -498.11 PRESSAVG: 2330300 639.129 38.5353 50.8065 38.5353 436.278 104.611 59.0073 123.048 -1168.13 GPRESSAVG: 2330300 640.346 32.8868 47.312 46.69 434.57 105.797 69.608 127.026 -1166.95 ENERGY: 2330300 6396.0275 12164.0600 5018.9388 250.3389 -113756.4443 1551.1755 1.7477 0.0000 35191.4954 -53182.6605 308.3260 -88374.1559 -52997.0726 307.9897 -11766.3481 531.2307 454678.9630 -30.9087 -30.6766 SMD 2330400 -25.2961 -2.26873 -18.0871 0 -0 11.1952 PRESSURE: 2330400 -11254.4 78.1946 223.621 78.1946 -10938.9 -74.2967 231.397 -61.2241 -12840.9 GPRESSURE: 2330400 790.062 121.563 28.2351 106.209 1111.26 -186.125 6.50916 -212.892 -813.538 PRESSAVG: 2330400 695.308 9.39124 78.5174 9.39124 534.479 14.1967 104.897 23.1028 -1164.67 GPRESSAVG: 2330400 695.86 16.2029 79.8543 9.2907 537.104 9.50701 101.087 28.8158 -1166.57 ENERGY: 2330400 6349.2377 12063.5042 5098.8320 247.2412 -113536.1019 1362.0464 1.8422 0.0000 35098.5733 -53314.8250 307.5119 -88413.3983 -53133.0959 307.7702 -11678.0598 362.5937 455007.5595 21.7071 22.1301 SMD 2330500 -24.6971 -2.12832 -18.3194 0 -0 27.2605 PRESSURE: 2330500 -11437.9 -1.24351 247.064 -1.24351 -10882.8 141.086 253.142 158.003 -13219.3 GPRESSURE: 2330500 779.644 -54.0664 -50.3585 176.095 802.993 179.343 86.8415 -7.25686 -1125.05 PRESSAVG: 2330500 622.738 -63.4121 132.769 -63.4121 648.24 52.1436 140.66 66.8311 -1269.58 GPRESSAVG: 2330500 625.742 -63.8041 132.506 -65.9153 645.782 53.4446 145.124 66.1102 -1262.11 ENERGY: 2330500 6308.1125 12265.3198 5053.2829 240.8628 -113560.2291 1280.6011 1.9965 0.0000 35057.3804 -53352.6730 307.1510 -88410.0534 -53170.7524 307.6565 -11846.6598 152.5308 453975.8451 0.4672 3.1374 SMD 2330600 -25.066 -1.59106 -18.2896 0 -0 25.1207 PRESSURE: 2330600 -11786.8 203.691 109.458 203.691 -11519.2 -207.254 123.296 -188.07 -13958.3 GPRESSURE: 2330600 514.232 166.721 7.81756 275.059 476.339 -300.586 56.9561 -115.115 -1649.59 PRESSAVG: 2330600 684.072 -13.2501 40.4765 -13.2501 514.786 79.8221 49.9972 95.3496 -1219.7 GPRESSAVG: 2330600 687.737 -15.0427 45.5856 -17.2852 513.451 80.233 40.4404 93.2551 -1215.31 ENERGY: 2330600 6313.1134 12182.3883 5089.6841 246.5629 -113209.7321 856.2681 1.8567 0.0000 35178.3075 -53341.5512 308.2105 -88519.8587 -53154.6765 307.8947 -12421.4172 -219.6727 455127.8214 -6.9467 -4.7066 SMD 2330700 -24.9268 -1.73549 -18.2919 0 -0 25.2142 PRESSURE: 2330700 -11138.3 41.9508 116.595 41.9508 -11534.6 55.8795 129.229 84.6427 -13358.8 GPRESSURE: 2330700 1092.9 73.6297 184.126 64.7629 758.59 27.1399 334.068 5.11144 -868.657 PRESSAVG: 2330700 709.793 70.4592 31.399 70.4592 539.599 -43.2836 49.0976 -22.2804 -1208.21 GPRESSAVG: 2330700 703.403 76.6918 39.4247 77.3176 541.494 -42.0576 46.2211 -20.4641 -1212.87 ENERGY: 2330700 6344.0686 12139.7187 5011.7398 244.8032 -113298.6247 1153.1265 3.6837 0.0000 35227.4997 -53173.9844 308.6414 -88401.4841 -52986.2306 308.2630 -12010.5570 327.6116 454851.2694 13.7269 10.6754 SMD 2330800 -24.4129 -1.71598 -18.4654 0 -0 37.2009 PRESSURE: 2330800 -11809.3 277.129 -36.0569 277.129 -12310.6 377.573 -18.5757 401.532 -14221.5 GPRESSURE: 2330800 369.331 197.044 64.46 254.727 -22.4565 350.808 -228.59 322.423 -1715.05 PRESSAVG: 2330800 762.004 13.1927 88.8163 13.1927 527.598 100.387 103.331 126.787 -1332.01 GPRESSAVG: 2330800 759.28 19.2638 78.5791 16.6859 529.139 97.3751 114.02 122.562 -1326.03 ENERGY: 2330800 6504.7542 12123.9821 5034.9738 249.7380 -113296.1646 1042.0608 3.3958 0.0000 35062.6959 -53274.5642 307.1975 -88337.2601 -53091.2690 307.5787 -12780.4597 -456.0594 456802.8927 -14.1356 -12.5376 SMD 2330900 -24.247 -2.3098 -18.8101 0 -0 61.079 PRESSURE: 2330900 -11243.8 -167.637 -328.765 -167.637 -11945.6 418.614 -323.325 435.093 -13481.8 GPRESSURE: 2330900 978.795 -222.955 -248.414 29.8058 504.938 267.501 -152.821 357.256 -1361.27 PRESSAVG: 2330900 734.436 39.0377 -25.0415 39.0377 606.771 118.639 -13.7521 139.021 -1256.19 GPRESSAVG: 2330900 730.738 24.0852 -25.1085 36.2309 602.017 117.182 -18.2216 141.099 -1258.84 ENERGY: 2330900 6404.4396 12274.1286 5024.2537 255.2487 -113535.8173 1223.0437 1.8818 0.0000 35049.8719 -53302.9494 307.0852 -88352.8212 -53121.6404 307.3685 -12223.7539 40.8192 455899.1648 28.3381 24.6385 SMD 2331000 -24.5225 -2.088 -18.2086 0 -0 19.2188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2331000 -11686 111.476 -60.7225 111.476 -11783.1 9.84473 -50.9029 33.2982 -13450.8 GPRESSURE: 2331000 301.276 -15.0357 -70.5338 183.246 86.5402 -31.7887 0.148496 168.1 -1393.27 PRESSAVG: 2331000 683.029 6.9363 56.7197 6.9363 447.446 148.238 63.5301 168.892 -1214.5 GPRESSAVG: 2331000 682.02 4.57974 65.8324 -2.64164 449.209 147.479 59.4142 166.668 -1221.5 TIMING: 2331000 CPU: 54230.4, 0.0231253/step Wall: 54230.4, 0.0231253/step, 23.5685 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2331000 6420.4506 12113.1336 5011.1617 280.2132 -113347.3064 1102.2305 2.6528 0.0000 35122.3763 -53295.0878 307.7204 -88417.4641 -53107.6139 307.7823 -12306.6229 -335.1499 456109.7031 -28.0070 -30.0911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2331000 WRITING COORDINATES TO DCD FILE AT STEP 2331000 WRITING COORDINATES TO RESTART FILE AT STEP 2331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2331000 FINISHED WRITING RESTART VELOCITIES SMD 2331100 -24.8469 -1.89118 -18.0972 0 -0 11.4114 PRESSURE: 2331100 -11863.8 -8.30241 469.221 -8.30241 -11684.1 -54.4126 484.368 -36.1057 -13022.2 GPRESSURE: 2331100 182.376 9.52877 233.069 -1.74448 82.1371 41.0831 -3.3484 13.41 -1235.45 PRESSAVG: 2331100 703.538 50.7095 69.5257 50.7095 491.763 114.007 80.2395 135.598 -1141.19 GPRESSAVG: 2331100 714.463 49.0842 65.3787 57.6028 485.919 106.441 69.5836 146.616 -1140.05 ENERGY: 2331100 6383.7671 11915.2335 5039.3624 244.0477 -113050.3032 1091.4658 3.1695 0.0000 35034.4810 -53338.7764 306.9503 -88373.2574 -53152.4982 307.6182 -12190.0184 -323.6446 456705.6222 18.0377 20.1115 SMD 2331200 -25.1652 -1.86666 -18.4868 0 -0 38.4083 PRESSURE: 2331200 -11524.9 27.0837 464.378 27.0837 -10975.7 186.058 486.249 199.383 -13107.1 GPRESSURE: 2331200 762.646 -137.711 229.672 -21.9413 824.334 272.215 52.9085 220.805 -1097.79 PRESSAVG: 2331200 587.493 21.3057 166.143 21.3057 486.241 75.9103 187.647 92.1474 -1103.14 GPRESSAVG: 2331200 592.256 28.5377 162.493 20.1982 494.824 79.3955 192.239 88.0142 -1092.35 ENERGY: 2331200 6326.5697 12074.2822 5092.3361 258.0561 -113528.5272 1251.0434 2.8274 0.0000 35219.8317 -53303.5806 308.5743 -88523.4123 -53112.7525 306.9344 -11869.2455 163.0641 456251.4768 -9.8017 -1.7573 SMD 2331300 -25.0657 -1.89454 -19.0372 0 -0 76.5813 PRESSURE: 2331300 -11652.7 80.8496 280.942 80.8496 -11242.8 -352.274 302.888 -338.665 -12884.7 GPRESSURE: 2331300 917.755 81.9532 299.796 -10.1461 604.902 -55.5144 223.259 -113.578 -843.263 PRESSAVG: 2331300 791.943 35.9502 179.448 35.9502 462.991 28.2389 199.696 42.7932 -1156.23 GPRESSAVG: 2331300 792.831 34.5938 184.704 20.891 461.54 35.1097 207.55 40.0209 -1150.61 ENERGY: 2331300 6235.9945 11962.1031 5064.7938 265.4608 -113564.1961 1336.0351 2.5273 0.0000 35313.9912 -53383.2903 309.3992 -88697.2815 -53189.6555 308.1160 -11926.7243 226.4647 455746.2519 32.8999 34.5888 SMD 2331400 -25.4029 -1.70779 -19.1437 0 -0 83.9128 PRESSURE: 2331400 -10934.9 101.639 -3.51938 101.639 -11165.3 55.6563 40.4807 57.292 -12856.2 GPRESSURE: 2331400 1280.29 96.5453 -132.306 6.38707 1132.99 230.221 -159.637 202.1 -844.735 PRESSAVG: 2331400 729.078 65.9033 40.0944 65.9033 330.578 111.096 65.6769 124.115 -1055.47 GPRESSAVG: 2331400 730.668 56.7059 37.7637 83.4015 330.431 112.963 61.0498 125.024 -1067.31 ENERGY: 2331400 6424.7224 12176.9327 4970.2167 240.3634 -113344.1787 1437.0349 2.8340 0.0000 34733.2113 -53358.8633 304.3108 -88092.0746 -53185.7824 307.2223 -11652.1339 522.8475 455317.3048 1.3940 -2.0713 SMD 2331500 -25.2979 -2.05878 -18.8628 0 -0 64.322 PRESSURE: 2331500 -11691.3 256.997 -2.79769 256.997 -11869.3 -75.5721 12.2586 -58.4413 -13375.5 GPRESSURE: 2331500 823.425 169.14 29.9462 235.945 682.582 -14.07 -38.2742 123.289 -1271.79 PRESSAVG: 2331500 691.803 87.5934 63.5478 87.5934 415.742 22.5389 86.0684 36.6557 -1056.2 GPRESSAVG: 2331500 690.072 99.1803 57.7122 79.1052 425.739 16.4547 84.806 40.7212 -1056.79 ENERGY: 2331500 6259.4925 12252.5266 5030.9602 248.3917 -113407.0079 1036.1474 2.4731 0.0000 35141.6047 -53435.4117 307.8889 -88577.0164 -53244.3574 307.7036 -12312.0209 78.0723 455932.6416 17.1146 19.6748 SMD 2331600 -25.5121 -1.9716 -19.1712 0 -0 85.6838 PRESSURE: 2331600 -12053.2 187.792 432.82 187.792 -11957.6 121.751 450.074 134.142 -13976.5 GPRESSURE: 2331600 335.521 255.83 303.538 154.397 513.694 -38.6262 407.95 27.5521 -1632.72 PRESSAVG: 2331600 670.537 -26.8147 24.059 -26.8147 538.515 22.3552 38.5496 39.4629 -1132.51 GPRESSAVG: 2331600 665.71 -22.6442 33.0307 -18.9181 528.832 30.0459 45.501 36.6047 -1125.95 ENERGY: 2331600 6256.6233 12156.2478 5075.8435 251.2845 -113435.3527 1084.1231 1.9007 0.0000 35123.7543 -53485.5753 307.7325 -88609.3296 -53297.6278 307.2251 -12662.4260 -261.1700 455476.8602 25.5126 22.8647 SMD 2331700 -25.3688 -1.78226 -18.7908 0 -0 59.1816 PRESSURE: 2331700 -11940.8 246.958 -98.9175 246.958 -11562.2 -224.131 -96.6385 -202.581 -13281.1 GPRESSURE: 2331700 566.886 120.452 -50.3614 163.535 787.082 -165.455 -127.903 -44.0414 -1052.72 PRESSAVG: 2331700 649.228 104.514 150.133 104.514 498.493 80.5659 160.08 95.5114 -1162.27 GPRESSAVG: 2331700 654.955 89.166 152.553 107.608 495.221 73.3147 152.024 98.9763 -1168.52 ENERGY: 2331700 6426.1192 12043.6477 5057.9717 245.8029 -113871.1384 1478.7752 1.3602 0.0000 35111.6346 -53505.8269 307.6263 -88617.4615 -53322.9057 307.6086 -12261.3606 100.4168 454838.1458 -4.8513 -6.1158 SMD 2331800 -25.2458 -1.67183 -18.2714 0 -0 23.0229 PRESSURE: 2331800 -11666.7 46.6591 263.556 46.6591 -12438.7 -325.446 285.235 -307.484 -14301.1 GPRESSURE: 2331800 447.262 60.4818 36.6984 141.491 78.0591 -257.577 -36.9222 -153.888 -2219.36 PRESSAVG: 2331800 731.879 17.2285 55.2507 17.2285 482.417 111.081 67.0131 132.332 -1170.3 GPRESSAVG: 2331800 728.709 35.8448 46.5036 6.6177 485.69 112.698 58.175 124.336 -1176 ENERGY: 2331800 6374.1662 12092.7068 5018.6558 261.8853 -113415.1554 1194.0822 1.8570 0.0000 35075.0042 -53396.7980 307.3054 -88471.8022 -53215.1303 308.0603 -12802.1989 -564.6806 456313.9467 14.6649 12.8015 SMD 2331900 -25.3143 -1.59158 -18.0292 0 -0 6.12899 PRESSURE: 2331900 -11401.7 277.298 313.254 277.298 -11380.3 -14.5248 340.392 -2.9315 -12636.7 GPRESSURE: 2331900 665.482 244.71 109.42 267.268 538.578 -8.94032 483.211 155.464 -909.049 PRESSAVG: 2331900 674.526 52.4986 151.612 52.4986 446.931 122.077 183.786 128.743 -1197.42 GPRESSAVG: 2331900 670.524 40.8231 159.368 60.0363 446.907 123.127 194.9 124.051 -1193.18 ENERGY: 2331900 6365.2232 12192.4579 5063.7851 249.5821 -113470.7046 1328.4337 2.1601 0.0000 34909.8490 -53359.2136 305.8584 -88269.0626 -53176.6569 308.0818 -11806.2517 98.3369 456442.9500 -25.3218 -25.2494 SMD 2332000 -24.98 -1.40229 -18.2883 0 -0 24.0594 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2332000 -11712.9 246.331 375.749 246.331 -10924.2 149.729 383.111 157.316 -13589.6 GPRESSURE: 2332000 746.967 59.4252 206.821 90.368 636.771 16.2594 65.4505 187.084 -1428.89 PRESSAVG: 2332000 535.3 62.6348 191.381 62.6348 630.453 37.0903 206.631 50.6258 -1139.38 GPRESSAVG: 2332000 542.465 65.4219 184.323 53.9246 624.798 39.2813 191.77 62.0989 -1132.3 TIMING: 2332000 CPU: 54253.6, 0.0232015/step Wall: 54253.6, 0.0232015/step, 23.6398 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2332000 6316.2080 12201.6828 5081.6979 266.2088 -113556.4512 1368.0709 1.1962 0.0000 35049.5810 -53271.8055 307.0826 -88321.3865 -53084.8624 307.5839 -12075.5273 -15.0518 456501.5059 8.7906 11.6532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2332000 WRITING COORDINATES TO DCD FILE AT STEP 2332000 WRITING COORDINATES TO RESTART FILE AT STEP 2332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2332000 FINISHED WRITING RESTART VELOCITIES SMD 2332100 -25.2788 -1.3719 -18.1219 0 -0 12.4286 PRESSURE: 2332100 -11690.5 92.2284 181.927 92.2284 -10816 104.004 204.112 103.083 -13079.9 GPRESSURE: 2332100 661.702 -42.2451 -53.9339 8.74955 1011.01 28.7765 106.362 65.6573 -993.098 PRESSAVG: 2332100 462.062 90.358 181.788 90.358 645.308 123.498 190.338 129.165 -1171.1 GPRESSAVG: 2332100 462.633 86.4015 184.003 91.2993 648.213 120.171 195.522 132.717 -1172.17 ENERGY: 2332100 6300.0936 12164.8513 5037.0830 268.5413 -113559.3352 1360.2555 1.4148 0.0000 35112.2587 -53314.8370 307.6318 -88427.0957 -53130.0467 308.4165 -11862.1296 226.5391 456228.9027 -21.2418 -20.4419 SMD 2332200 -25.397 -1.59993 -18.3157 0 -0 25.8234 PRESSURE: 2332200 -11873.5 -229.146 312.539 -229.146 -11205.8 309.343 330.485 295.613 -13212.7 GPRESSURE: 2332200 554.013 -384.628 181.025 -144.45 813.354 291.666 186.358 136.731 -800.294 PRESSAVG: 2332200 531.784 38.8168 181.417 38.8168 646.457 138.656 203.257 130.369 -1219.62 GPRESSAVG: 2332200 527.917 47.8344 180.394 30.4976 660.11 135.373 214.914 114.654 -1224.86 ENERGY: 2332200 6302.3623 12048.5085 5052.1954 258.3865 -113269.6631 1282.4145 2.0890 0.0000 35002.0267 -53321.6803 306.6660 -88323.7070 -53133.3663 307.8490 -12097.3483 189.0241 456429.1089 -13.7945 -12.2779 LDB: ============= START OF LOAD BALANCING ============== 54302.6 LDB: ============== END OF LOAD BALANCING =============== 54302.6 SMD 2332300 -25.1346 -1.84099 -18.1465 0 -0 14.0019 PRESSURE: 2332300 -12111 271.714 246.871 271.714 -11750.3 286.01 253.84 289.759 -14040.7 GPRESSURE: 2332300 364.469 -14.5149 128.942 8.07632 296.222 177.855 -101.421 137.561 -1628.46 PRESSAVG: 2332300 547.605 -8.56591 109.16 -8.56591 597.761 156.208 115.928 153.583 -1129.92 GPRESSAVG: 2332300 543.522 -26.4694 116.176 -13.236 588.104 153.259 107.2 162.561 -1125.17 ENERGY: 2332300 6393.0397 12202.5170 5056.6313 236.3855 -113443.9808 1248.6819 1.7643 0.0000 34984.1466 -53320.8144 306.5093 -88304.9610 -53138.3588 307.2027 -12633.9904 -322.5893 456776.8539 5.1474 2.1517 LDB: ============= START OF LOAD BALANCING ============== 54304.9 LDB: TIME 54304.9 LOAD: AVG 1.53803 MAX 1.58984 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25374 LDB: TIME 54305 LOAD: AVG 1.53803 MAX 1.58984 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25374 LDB: ============== END OF LOAD BALANCING =============== 54305 SMD 2332400 -25.2056 -2.19803 -18.0325 0 -0 6.01179 PRESSURE: 2332400 -12094.2 216.464 346.116 216.464 -11752.4 254.539 362.827 252.391 -13519.8 GPRESSURE: 2332400 377.456 92.0809 124.622 -69.6457 632.644 342.798 -70.9717 -19.3215 -1266.16 PRESSAVG: 2332400 525.531 159.989 110.007 159.989 733.836 159.1 123.874 157.717 -1251.22 GPRESSAVG: 2332400 529.277 171.536 95.9685 166.824 732.913 164.026 133.654 151.634 -1246.51 ENERGY: 2332400 6298.9601 12192.6350 5097.8983 259.2519 -113658.3095 1445.4402 1.5526 0.0000 35004.2846 -53358.2866 306.6858 -88362.5713 -53177.0936 307.7613 -12455.4571 -85.3542 455920.0452 2.7165 5.2250 SMD 2332500 -25.2805 -2.24856 -18.2582 0 -0 21.6208 PRESSURE: 2332500 -11844.2 432.243 -101.247 432.243 -11700.3 -56.082 -94.394 -53.2912 -13697.8 GPRESSURE: 2332500 502.62 188.828 4.48126 306.596 415.385 -130.599 -134.087 -151.401 -1491.96 PRESSAVG: 2332500 552.661 140.221 64.6168 140.221 589.625 68.7628 80.699 67.8146 -1141.78 GPRESSAVG: 2332500 555.195 138.267 71.5249 153.125 590.199 75.4232 82.9326 65.3615 -1149.75 ENERGY: 2332500 6382.7841 12131.3867 5059.9133 261.8130 -113306.6630 1104.4583 2.1968 0.0000 35084.6519 -53279.4590 307.3899 -88364.1108 -53096.3190 307.9484 -12414.0790 -191.3177 456041.9371 0.1680 -1.4508 SMD 2332600 -25.4721 -1.8434 -18.808 0 -0 59.7539 PRESSURE: 2332600 -11512.3 634.047 150.545 634.047 -11204.3 -92.5712 158.651 -86.2948 -13494.7 GPRESSURE: 2332600 563.829 314.1 266.624 302.352 828.937 -9.6157 67.4046 -13.9324 -1172.71 PRESSAVG: 2332600 564.523 219.206 46.7786 219.206 565.026 77.4767 55.6153 81.6309 -1098.13 GPRESSAVG: 2332600 559.417 207.002 52.5432 217.78 566.96 72.5334 62.4216 86.1434 -1102.97 ENERGY: 2332600 6268.2781 12053.9013 5042.0656 251.7653 -113023.1286 1070.9344 2.4461 0.0000 35072.9633 -53260.7746 307.2875 -88333.7379 -53072.9183 308.3820 -12070.4273 73.3521 456318.9577 10.4730 7.8016 SMD 2332700 -25.1856 -1.23364 -19.0837 0 -0 78.8378 PRESSURE: 2332700 -12095.9 650.071 55.9885 650.071 -12057.1 45.217 83.2224 40.906 -13197.1 GPRESSURE: 2332700 405.039 309.076 224.64 196.492 120.649 142.34 21.7238 150.11 -1157.18 PRESSAVG: 2332700 556.634 159.711 97.251 159.711 554.292 76.6774 115.616 75.7783 -1142.86 GPRESSAVG: 2332700 568.419 176.343 95.9346 157.933 555.169 78.3334 101.949 67.4497 -1143.07 ENERGY: 2332700 6309.3418 12280.8576 5133.2312 267.6280 -113433.5251 1136.9963 2.0913 0.0000 35125.3656 -53178.0132 307.7466 -88303.3788 -52990.7300 307.6508 -12450.0553 -210.4969 456251.0858 -10.6450 -6.4943 SMD 2332800 -25.45 -1.63244 -18.4601 0 -0 35.4396 PRESSURE: 2332800 -11645.3 618.23 -275.498 618.23 -11550.2 72.3425 -242.843 79.0909 -13104.9 GPRESSURE: 2332800 701.952 433.145 -197.443 273.973 541.216 353.629 -88.1526 232.681 -1036.15 PRESSAVG: 2332800 702.696 173.234 67.1918 173.234 461.952 64.5934 94.9447 69.7335 -1165.03 GPRESSAVG: 2332800 689.402 161.047 57.3611 177.19 459.58 67.778 102.522 60.8229 -1160.53 ENERGY: 2332800 6385.7479 12187.6896 5089.6187 237.2768 -113410.9592 1225.1266 2.3079 0.0000 35194.3873 -53088.8043 308.3513 -88283.1916 -52904.2874 309.1791 -12100.1135 69.0059 456234.0317 -0.1267 -3.8502 SMD 2332900 -25.636 -1.91581 -18.3582 0 -0 28.2912 PRESSURE: 2332900 -11999.1 287.109 93.0663 287.109 -11977.5 46.4251 117.179 48.0218 -13575.8 GPRESSURE: 2332900 215.208 145.736 136.153 146.212 37.3408 14.4429 -30.0368 -104.872 -1574.72 PRESSAVG: 2332900 677.42 198.019 152.901 198.019 418.872 68.213 171.879 78.5487 -1107.35 GPRESSAVG: 2332900 678.035 202.018 161.148 181.198 418.875 60.4144 179.373 95.5472 -1103.48 ENERGY: 2332900 6384.3546 12207.0073 5104.3897 238.8996 -113188.4385 1127.2475 1.5901 0.0000 35072.3514 -53052.5983 307.2821 -88124.9496 -52863.0695 309.1827 -12517.4347 -440.7226 456168.5350 -3.6860 -2.1902 SMD 2333000 -25.4128 -1.97581 -18.439 0 -0 33.8331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2333000 -11542.1 -5.3755 375.369 -5.3755 -11875.7 205.029 382.562 211.372 -12931.6 GPRESSURE: 2333000 904.369 162.159 119.716 248.691 391.89 243.514 368.577 139.101 -968.356 PRESSAVG: 2333000 757.049 163.216 46.556 163.216 436.254 95.318 67.7504 94.0964 -1171.75 GPRESSAVG: 2333000 760.872 158.275 42.7452 169.763 441.046 93.3587 62.0016 95.0026 -1171 TIMING: 2333000 CPU: 54276.7, 0.0231535/step Wall: 54276.7, 0.0231535/step, 23.5844 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2333000 6323.3680 12145.8661 5020.8008 227.6440 -113292.7957 1267.0256 1.0006 0.0000 35200.3618 -53106.7288 308.4037 -88307.0906 -52915.0634 308.4793 -12116.4655 109.3006 455675.7506 7.1858 10.3050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2333000 WRITING COORDINATES TO DCD FILE AT STEP 2333000 WRITING COORDINATES TO RESTART FILE AT STEP 2333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2333000 FINISHED WRITING RESTART VELOCITIES SMD 2333100 -25.4391 -1.71031 -18.6056 0 -0 45.3395 PRESSURE: 2333100 -11605.6 30.095 6.36553 30.095 -11923.9 46.6539 20.5595 57.0688 -13044.1 GPRESSURE: 2333100 485.973 273.201 -195.942 156.741 220.672 214.983 239.843 91.2373 -1120.49 PRESSAVG: 2333100 809.297 118.933 125.187 118.933 404.445 48.8182 138.714 55.0534 -1187.64 GPRESSAVG: 2333100 812.723 127.407 124.274 129.192 403.282 63.4971 127.312 53.1487 -1193.49 ENERGY: 2333100 6304.2566 12314.1156 5055.3526 243.3408 -113384.7839 1138.4658 1.5127 0.0000 35233.4909 -53094.2489 308.6939 -88327.7398 -52913.6118 309.0256 -12191.1763 -137.9475 456103.1743 8.6992 7.5040 SMD 2333200 -25.3521 -1.67847 -18.9111 0 -0 66.4995 PRESSURE: 2333200 -11328.5 -112.676 233.664 -112.676 -11885 340.81 242.252 353.42 -13314.1 GPRESSURE: 2333200 991.946 -128.419 226.461 55.2539 114.531 354.737 292.655 211.375 -1303.6 PRESSAVG: 2333200 759.545 193.003 56.1847 193.003 350.275 153.642 76.3485 162.85 -1098.74 GPRESSAVG: 2333200 760.057 189.75 66.7591 179.925 348.259 146.223 83.4679 147.333 -1093.86 ENERGY: 2333200 6394.2495 12338.6270 5046.3654 241.5832 -113554.7755 1317.7320 2.5222 0.0000 35049.8219 -53163.8744 307.0847 -88213.6963 -52977.8050 308.0336 -12175.8537 -65.7067 455379.4240 3.6945 4.8182 SMD 2333300 -25.3278 -1.43675 -18.7083 0 -0 52.3391 PRESSURE: 2333300 -11731.9 287.267 155.648 287.267 -11690.6 238.447 184.321 236.638 -13115.2 GPRESSURE: 2333300 953.63 0.721784 92.9599 77.3498 431.672 226.763 289.416 171.561 -1200.5 PRESSAVG: 2333300 694.166 183.93 147.972 183.93 391.07 -0.314927 159.36 10.7218 -1132.4 GPRESSAVG: 2333300 698.845 179.824 142.727 180.991 389.221 3.54935 155.656 26.9377 -1128.76 ENERGY: 2333300 6405.6242 12112.3349 5053.5007 268.8878 -113670.6837 1459.3726 1.3151 0.0000 35163.9984 -53205.6501 308.0851 -88369.6485 -53021.5580 309.1128 -12179.2269 61.6012 456368.9381 -15.7226 -13.5645 SMD 2333400 -25.2463 -1.30212 -18.4259 0 -0 32.6451 PRESSURE: 2333400 -12205.6 170.007 231.698 170.007 -11900.8 308.328 255.487 298.38 -13334.4 GPRESSURE: 2333400 319.879 111.023 114.103 107.836 299.733 213.739 386.611 306.726 -1433.67 PRESSAVG: 2333400 576.58 168.725 122.299 168.725 425.453 -12.1101 143.215 -13.0711 -998.475 GPRESSAVG: 2333400 568.537 171.821 115.096 172.433 428.362 -21.0425 144.341 -7.56207 -1008.57 ENERGY: 2333400 6407.0319 12156.6638 5011.6343 254.5082 -113263.4198 1172.9763 0.5539 0.0000 35013.5095 -53246.5420 306.7666 -88260.0515 -53070.3109 308.3505 -12480.2640 -271.3524 457239.2332 1.1861 -3.8915 SMD 2333500 -24.9922 -1.41685 -18.3003 0 -0 23.8489 PRESSURE: 2333500 -11747.7 141.299 98.1767 141.299 -12104 111.58 101.064 116.256 -13057.2 GPRESSURE: 2333500 976.44 91.1221 156.043 197.384 407.209 188.064 37.3499 117.116 -709.942 PRESSAVG: 2333500 595.78 121.636 108.368 121.636 483.457 78.9683 119.081 78.877 -1095.87 GPRESSAVG: 2333500 601.719 116.125 111.749 130.016 478.277 82.2543 119.239 69.8607 -1096.11 ENERGY: 2333500 6346.9013 12174.8029 4993.6290 246.3191 -113812.2968 1591.9169 0.4926 0.0000 35107.3085 -53350.9265 307.5884 -88458.2350 -53170.0765 308.0860 -12302.9536 224.5690 456144.2907 -5.5434 -5.3724 SMD 2333600 -25.0823 -1.3535 -18.7142 0 -0 52.5411 PRESSURE: 2333600 -11781.4 218.766 625.054 218.766 -11851.7 301.327 624.14 309.448 -13179.3 GPRESSURE: 2333600 664.26 -14.0518 502.968 126.003 346.187 193.649 264.175 346.185 -1112.8 PRESSAVG: 2333600 596.035 63.0349 106.348 63.0349 437.151 127.827 110.732 132.484 -1105.15 GPRESSAVG: 2333600 585.643 75.5442 104.466 59.7412 439.579 136.045 112.755 127.166 -1102.96 ENERGY: 2333600 6360.4878 12048.2250 5087.4321 262.4454 -113478.7654 1200.7686 1.0529 0.0000 35179.2819 -53339.0717 308.2190 -88518.3535 -53152.6973 307.7271 -12270.8060 -34.1175 456434.5455 -23.9882 -25.9135 SMD 2333700 -25.048 -1.47093 -18.6924 0 -0 50.9593 PRESSURE: 2333700 -11744.1 286.408 -38.8035 286.408 -11416.9 -102.192 -38.6127 -88.9024 -12924.2 GPRESSURE: 2333700 576.764 210.685 -84.0564 267.507 555.197 60.1997 99.9063 141.566 -859.398 PRESSAVG: 2333700 583.381 69.7932 113.418 69.7932 430.244 -12.3335 127.924 -10.4619 -1047.15 GPRESSAVG: 2333700 587.314 63.9318 106.781 76.1259 420.216 -10.3408 138.528 -7.67996 -1044.53 ENERGY: 2333700 6358.9371 12195.1613 5061.4086 260.7021 -113647.0234 1365.5357 1.1252 0.0000 35133.0736 -53271.0796 307.8141 -88404.1533 -53088.1185 307.8009 -12028.3910 90.8544 456145.4205 -11.1739 -12.3316 SMD 2333800 -25.2722 -1.61634 -18.5475 0 -0 40.8217 PRESSURE: 2333800 -11535.7 143.098 408.343 143.098 -11457 -212.345 409.237 -198.503 -13028.5 GPRESSURE: 2333800 800.794 45.2598 186.529 117.424 820.247 -41.9549 406.813 -53.6088 -993.823 PRESSAVG: 2333800 557.033 86.3575 107.059 86.3575 498.093 18.2396 109.795 32.2235 -1049.95 GPRESSAVG: 2333800 556.786 93.7419 113.761 79.9926 510.395 5.45783 99.371 43.9791 -1056.61 ENERGY: 2333800 6360.2192 12417.0012 5028.8834 265.9090 -113530.4319 1230.4496 1.7437 0.0000 34939.7337 -53286.4923 306.1202 -88226.2259 -53111.0004 308.4380 -12007.0587 209.0727 456912.5699 1.7264 3.5237 SMD 2333900 -24.9994 -1.62408 -18.6982 0 -0 51.2213 PRESSURE: 2333900 -11637.5 137.857 225.032 137.857 -12051.5 346.725 217.033 358.373 -13590.4 GPRESSURE: 2333900 256.798 153.443 128.979 165.822 74.3 148.133 87.9267 183.492 -1538.84 PRESSAVG: 2333900 660.998 87.0473 125.632 87.0473 470.705 100.2 123.187 115.727 -1104.81 GPRESSAVG: 2333900 657.789 79.9726 132.524 90.5511 473.532 97.8682 120.423 107.114 -1109.61 ENERGY: 2333900 6388.4376 12131.2387 5061.7355 261.0737 -113498.9879 1365.8521 1.6021 0.0000 35097.3417 -53191.7064 307.5011 -88289.0480 -53007.2599 308.4160 -12426.4639 -402.5815 456461.2526 8.9636 7.2376 SMD 2334000 -25.1693 -1.61369 -19.2629 0 -0 90.3861 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2334000 -11452 75.4114 296.344 75.4114 -11636.9 553.571 299.357 570.901 -13326.6 GPRESSURE: 2334000 571.639 -10.425 364.615 -53.7205 597.376 284.972 165.3 342.424 -1321.06 PRESSAVG: 2334000 625.234 113.35 49.8392 113.35 469.182 287.692 46.3212 301.015 -1141.71 GPRESSAVG: 2334000 629.031 111.878 56.1428 108.761 462.025 291.471 49.7344 292.849 -1137.19 TIMING: 2334000 CPU: 54300, 0.0232744/step Wall: 54300, 0.0232744/step, 23.7011 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2334000 6383.7839 12200.0175 5038.7602 241.8469 -113508.1877 1227.7270 1.8145 0.0000 35210.0901 -53204.1476 308.4889 -88414.2377 -53016.2281 309.0757 -12138.5276 -50.6805 455632.7571 -15.7659 -15.3780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2334000 WRITING COORDINATES TO DCD FILE AT STEP 2334000 WRITING COORDINATES TO RESTART FILE AT STEP 2334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2334000 FINISHED WRITING RESTART VELOCITIES SMD 2334100 -25.2571 -2.11951 -19.4535 0 -0 103.557 PRESSURE: 2334100 -11759.4 268.281 -67.0815 268.281 -11292.2 367.638 -71.4615 374.766 -13666.3 GPRESSURE: 2334100 397.801 185.587 -103.789 194.634 865.099 191.955 10.4085 97.8538 -1309.37 PRESSAVG: 2334100 604.282 111.903 -3.96377 111.903 473.736 203.471 2.40863 208.895 -1039.34 GPRESSAVG: 2334100 606.687 105.134 -10.1504 114.646 476.69 199.551 5.66548 211.394 -1033.41 ENERGY: 2334100 6428.8979 12118.6584 5015.9488 252.0890 -113514.7575 1310.2747 1.1008 0.0000 35167.0541 -53220.7338 308.1119 -88387.7879 -53037.3521 308.6672 -12239.3208 -15.4890 455365.9509 12.8932 16.6569 SMD 2334200 -25.4336 -2.02001 -18.8471 0 -0 61.3587 PRESSURE: 2334200 -11262.5 292.369 124.877 292.369 -10878.7 -11.0129 126.11 3.59652 -13128.4 GPRESSURE: 2334200 809.295 21.3261 164.859 170.566 1223.48 -128.37 75.3008 72.3186 -1108.03 PRESSAVG: 2334200 481.409 38.8667 7.43608 38.8667 539.342 184.377 8.67186 196.665 -1083.1 GPRESSAVG: 2334200 481.089 44.2676 5.7354 41.5543 538.589 179.36 7.61742 207.232 -1084.24 ENERGY: 2334200 6371.6906 12275.4455 5037.9282 235.6432 -113320.6983 1153.8782 1.4647 0.0000 34978.8569 -53265.7911 306.4630 -88244.6480 -53081.4649 308.6596 -11756.5505 308.2488 456156.7787 -20.7840 -21.5198 SMD 2334300 -25.1677 -1.7701 -17.7817 0 0 -12.7327 PRESSURE: 2334300 -11268.4 387.662 108.028 387.662 -11175.4 -181.142 105.656 -175.344 -13516.6 GPRESSURE: 2334300 735.075 436.979 29.4033 417.065 703.584 2.67685 103.131 47.284 -1127.96 PRESSAVG: 2334300 592.269 71.8942 77.0431 71.8942 533.373 18.9644 87.54 26.3401 -995.523 GPRESSAVG: 2334300 588.227 72.9655 84.9261 52.673 529.818 40.6762 93.2497 20.1522 -1003.89 ENERGY: 2334300 6345.9461 12230.6811 5086.1117 223.3562 -113718.7799 1372.9558 0.7741 0.0000 35105.4521 -53353.5028 307.5721 -88458.9549 -53169.3978 308.0953 -11986.8017 103.5659 455588.5220 43.3732 38.0521 SMD 2334400 -24.5313 -1.34245 -17.353 0 0 -42.5923 PRESSURE: 2334400 -11476.9 -31.8389 -80.1398 -31.8389 -11312.3 335.181 -86.6425 343.515 -13414.6 GPRESSURE: 2334400 595.036 202.617 -31.1842 207.446 444.876 219.902 -51.9251 164.555 -1188.1 PRESSAVG: 2334400 667.249 30.1644 -6.2452 30.1644 577.659 62.5231 -13.9701 66.4203 -1215.83 GPRESSAVG: 2334400 674.142 30.7047 -16.5916 40.1016 579.409 54.66 -13.7595 74.0322 -1208.5 ENERGY: 2334400 6324.6041 12150.8819 5005.6561 238.4049 -113509.9140 1257.0327 0.5750 0.0000 35215.6113 -53317.1479 308.5373 -88532.7592 -53133.0761 307.9729 -12067.9485 -49.3972 455569.0994 9.6921 15.0177 SMD 2334500 -24.6314 -1.57327 -17.9896 0 -0 1.57008 PRESSURE: 2334500 -11218.3 -8.57706 79.997 -8.57706 -11840.4 7.34929 78.3265 16.3455 -13512.8 GPRESSURE: 2334500 820.41 37.7448 236.253 5.51765 281.809 -35.5915 74.0677 21.8877 -1338.14 PRESSAVG: 2334500 695.954 3.49443 79.1391 3.49443 455.771 88.3861 73.518 97.1372 -1147.17 GPRESSAVG: 2334500 697.083 -2.26039 82.3131 13.0257 466.976 88.3997 74.5721 89.821 -1152.93 ENERGY: 2334500 6361.2554 12288.7225 5062.1714 261.1729 -113555.4496 1259.8912 0.9190 0.0000 35010.2609 -53311.0562 306.7381 -88321.3172 -53126.1389 308.0944 -12190.5219 -78.6407 456260.8608 1.5176 3.7086 SMD 2334600 -25.2563 -1.31227 -17.8765 0 0 -6.36039 PRESSURE: 2334600 -11699.7 201.622 236.909 201.622 -11903.2 81.8771 265.247 74.1801 -13035.1 GPRESSURE: 2334600 707.625 129.294 84.8533 61.6934 543.996 216.047 5.57798 99.0557 -860.545 PRESSAVG: 2334600 664.325 4.75223 -34.3825 4.75223 452.198 11.0541 -32.0503 20.6195 -1078.32 GPRESSAVG: 2334600 653.876 -1.15622 -35.0485 -10.3328 446.128 10.7948 -45.0352 25.8823 -1074.84 ENERGY: 2334600 6441.0602 12128.6909 5025.3960 239.4762 -113546.7975 1286.1562 0.8259 0.0000 35187.0303 -53238.1619 308.2869 -88425.1921 -53052.7604 307.4223 -12212.6874 130.3585 455729.6575 12.7334 8.3863 SMD 2334700 -24.9218 -1.80168 -17.5601 0 0 -28.4109 PRESSURE: 2334700 -11246.6 -33.0663 85.331 -33.0663 -11109.1 -72.586 92.3282 -68.9176 -13057.6 GPRESSURE: 2334700 1240.18 -62.0154 45.5224 -173.73 962.901 -169.628 56.91 30.902 -887.651 PRESSAVG: 2334700 592.298 -16.8159 -109.875 -16.8159 458.038 72.2695 -98.2761 71.181 -1038.68 GPRESSAVG: 2334700 598.346 -9.9628 -109.297 -3.32126 454.145 70.8155 -89.6273 72.027 -1036.63 ENERGY: 2334700 6411.3057 12203.4677 5045.9970 251.2074 -113491.6606 1463.9751 0.6216 0.0000 34792.1414 -53322.9447 304.8271 -88115.0862 -53140.7294 307.6395 -11804.4285 438.4757 455588.1908 3.8839 5.2861 SMD 2334800 -25.1011 -2.04891 -17.8583 0 0 -7.76406 PRESSURE: 2334800 -11390.7 189.463 53.749 189.463 -11553 19.2752 71.2703 30.4949 -12988.8 GPRESSURE: 2334800 972.347 -25.413 -2.10308 136.461 313.038 -6.27707 -14.6982 75.8616 -900.476 PRESSAVG: 2334800 629.767 -40.2493 77.6419 -40.2493 443.394 65.9109 90.2316 71.3953 -993.488 GPRESSAVG: 2334800 633.33 -35.4759 84.0002 -39.8641 441.986 68.4329 91.5209 74.1653 -997.932 ENERGY: 2334800 6432.4863 11955.3275 5030.0896 253.1293 -113667.6708 1408.9152 1.4195 0.0000 35205.7005 -53380.6028 308.4505 -88586.3033 -53193.4144 307.8822 -11977.4867 128.3028 456438.2164 26.5574 25.7947 SMD 2334900 -25.7395 -2.83548 -17.8297 0 0 -9.8179 PRESSURE: 2334900 -11941.1 237.164 646.148 237.164 -11987.8 52.05 662.185 63.298 -12939.9 GPRESSURE: 2334900 420.629 177.667 366.263 88.0062 261.305 106.451 248.529 60.9523 -835.228 PRESSAVG: 2334900 663.524 114.271 175.17 114.271 450.026 24.4201 193.055 34.102 -1055.24 GPRESSAVG: 2334900 660.52 109.182 161.782 112.219 450.199 22.891 188.131 27.8969 -1063.35 ENERGY: 2334900 6413.0454 12285.1457 5078.1066 255.5612 -113727.7421 1439.6594 0.8431 0.0000 34856.3878 -53398.9928 305.3900 -88255.3806 -53215.7452 307.0946 -12289.5847 -51.0979 456286.1802 19.4358 15.7906 SMD 2335000 -25.7898 -3.14722 -17.6761 0 0 -20.5603 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2335000 -11518.8 -326.563 449.837 -326.563 -11799.9 158.923 461.919 168.975 -13090.2 GPRESSURE: 2335000 611.344 -130.784 213.149 -180.568 298.995 204.763 109.654 353.266 -929.086 PRESSAVG: 2335000 583.361 -84.3754 127.715 -84.3754 425.571 134.583 145.433 145.971 -1036.21 GPRESSAVG: 2335000 582.266 -70.7309 139.117 -89.336 427.419 132.769 129.097 148.744 -1026.74 TIMING: 2335000 CPU: 54323.3, 0.0233023/step Wall: 54323.3, 0.0233023/step, 23.7231 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2335000 6377.7073 12078.9841 5029.3413 244.6009 -113745.0294 1356.3856 0.9555 0.0000 35275.9108 -53381.1440 309.0656 -88657.0548 -53189.4294 307.6639 -12136.3037 -6.2490 456475.0264 -9.0932 -5.6838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2335000 WRITING COORDINATES TO DCD FILE AT STEP 2335000 WRITING COORDINATES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART VELOCITIES SMD 2335100 -24.9724 -2.91794 -17.3993 0 0 -39.8604 PRESSURE: 2335100 -10747.7 -283.467 552.275 -283.467 -10762.5 12.1388 547.151 16.8679 -12861.4 GPRESSURE: 2335100 1213.9 -229.63 342.56 -252.63 892.838 117.692 296.16 -19.7229 -873.578 PRESSAVG: 2335100 576.929 -3.48472 184.307 -3.48472 404.604 48.9101 185.021 55.7397 -950.872 GPRESSAVG: 2335100 576.23 -6.5068 185.71 -1.66917 404.514 55.6002 204.506 44.1862 -951.098 ENERGY: 2335100 6351.8438 12146.3595 5005.6741 263.6915 -113612.1911 1451.4079 0.5784 0.0000 35007.3357 -53385.3003 306.7125 -88392.6360 -53193.7907 307.9868 -11457.2038 411.0536 455737.3819 10.2205 9.8821 SMD 2335200 -24.0481 -2.84379 -17.153 0 0 -57.0452 PRESSURE: 2335200 -11537.2 -400.298 176.302 -400.298 -11807.8 276.565 187.444 277.782 -13044.1 GPRESSURE: 2335200 557.771 -253.487 118.647 -241.666 382.948 211.938 135.731 201.558 -1008.46 PRESSAVG: 2335200 589.481 -3.4484 134.166 -3.4484 486.039 98.2196 135.709 99.1419 -1068.03 GPRESSAVG: 2335200 597.696 -7.86283 126.752 -1.56102 490.597 91.6289 134.178 105.457 -1073.34 ENERGY: 2335200 6479.0000 12033.3587 5043.1798 247.7910 -113499.2810 1312.2488 0.5296 0.0000 35020.5476 -53362.6256 306.8283 -88383.1732 -53183.0781 307.1967 -12129.6997 -22.5802 456165.4203 2.4983 4.9852 SMD 2335300 -23.5918 -2.91123 -17.1771 0 0 -55.4403 PRESSURE: 2335300 -11888.9 -215.045 27.1965 -215.045 -11695.6 365.029 32.6574 372.167 -12695 GPRESSURE: 2335300 413.163 -34.3291 -112.374 7.09084 327.958 190.719 -158.25 281.817 -1003.02 PRESSAVG: 2335300 496.207 -34.6447 88.6579 -34.6447 522.79 157.005 96.8817 162.682 -1011.92 GPRESSAVG: 2335300 491.155 -40.0592 95.1182 -38.8458 523.55 169.155 96.8854 160.087 -1007.44 ENERGY: 2335300 6459.9396 12160.8968 5041.9770 237.7776 -113457.3567 1257.3297 0.4238 0.0000 35005.0706 -53293.9416 306.6927 -88299.0122 -53109.5848 307.4826 -12093.1937 -87.3006 456307.7621 2.3592 2.4219 SMD 2335400 -24.4948 -3.35425 -17.7564 0 0 -15.2546 PRESSURE: 2335400 -11709.5 -395.37 161.358 -395.37 -12073.3 197.936 163.656 200.427 -13471.3 GPRESSURE: 2335400 501.218 -59.7029 -9.84267 -15.6068 155.912 -5.19727 126.848 -189.647 -1173.69 PRESSAVG: 2335400 634.703 -62.67 95.2591 -62.67 528.005 38.8127 100.521 43.7728 -1104.39 GPRESSAVG: 2335400 630.676 -61.5324 85.1346 -61.4912 527.612 25.2086 103.256 51.0594 -1103.9 ENERGY: 2335400 6365.2939 12162.5475 5077.6803 255.7379 -113493.5125 1236.3780 0.8165 0.0000 35158.1519 -53236.9066 308.0339 -88395.0585 -53050.9878 308.1171 -12418.0222 -172.1881 455776.4766 19.4381 18.1312 SMD 2335500 -25.3898 -2.92834 -17.4328 0 0 -37.8097 PRESSURE: 2335500 -12281.9 -181.534 -11.6201 -181.534 -12277.2 367.03 -17.0526 372.83 -12668.7 GPRESSURE: 2335500 430.476 -85.8902 -85.175 -17.9037 523.621 130.743 -197.583 275.372 -702.903 PRESSAVG: 2335500 525.881 -73.292 108.176 -73.292 509.15 98.8796 106.211 102.736 -974.688 GPRESSAVG: 2335500 532.988 -72.6143 117.341 -61.7238 504.417 104.865 109.438 95.3225 -974.253 ENERGY: 2335500 6499.4843 12141.3208 5096.3258 241.1887 -113595.5289 1296.5156 1.0921 0.0000 35026.9809 -53292.6208 306.8846 -88319.6017 -53113.4162 307.8043 -12409.2852 83.7312 455077.8048 20.1143 21.0506 SMD 2335600 -25.663 -2.65437 -16.6513 0 0 -92.1798 PRESSURE: 2335600 -11328 -0.634881 -49.8831 -0.634881 -11753.7 298.106 -55.7695 309.216 -13182.3 GPRESSURE: 2335600 811.962 -180.299 -130.278 -207.651 624.395 89.3365 -13.0203 140.343 -1099.38 PRESSAVG: 2335600 586.664 -24.7497 62.9834 -24.7497 483.153 137.742 55.7782 144.193 -1128.55 GPRESSAVG: 2335600 578.259 -18.357 61.1068 -42.5405 488.207 136.854 53.1304 148.927 -1134.5 ENERGY: 2335600 6382.1093 12322.6852 5079.7860 224.4082 -113503.4127 1221.8580 2.3006 0.0000 34896.1537 -53374.1118 305.7384 -88270.2655 -53183.9934 306.8065 -12087.9935 112.3262 455558.0918 -19.5786 -22.6796 SMD 2335700 -25.172 -2.05271 -16.8194 0 0 -80.5657 PRESSURE: 2335700 -11476.9 -291.073 297.062 -291.073 -11591.8 -214.8 282.711 -197.272 -13777.6 GPRESSURE: 2335700 615.59 -207.59 243.971 -414.41 493.371 -269.001 312.41 -53.6111 -1484.45 PRESSAVG: 2335700 606.272 -52.6168 12.6713 -52.6168 491.1 21.3488 0.288271 36.536 -1127.18 GPRESSAVG: 2335700 603.477 -58.4324 21.7083 -46.5101 483.686 22.5286 1.79253 48.5816 -1117.84 ENERGY: 2335700 6437.1119 12076.6326 5078.1819 247.3868 -113818.0732 1459.8601 2.0023 0.0000 35144.2442 -53372.6534 307.9120 -88516.8975 -53194.0020 307.6079 -12282.0779 -125.1621 455546.0861 -9.9365 -10.2263 SMD 2335800 -25.6627 -1.94478 -16.8745 0 0 -76.8076 PRESSURE: 2335800 -11737.7 33.591 169.885 33.591 -12138.4 -137.915 167.378 -124.905 -13683.2 GPRESSURE: 2335800 310.944 118.598 -12.1689 229.678 119.35 -266.425 96.5447 -156.317 -1698.84 PRESSAVG: 2335800 619.156 -59.7188 140.611 -59.7188 478.387 53.8258 125.38 70.0019 -1069 GPRESSAVG: 2335800 622.959 -50.2649 130.554 -54.8643 476.867 45.0144 123.964 64.181 -1069.93 ENERGY: 2335800 6390.9140 12320.3030 5065.8738 233.8056 -113598.5958 1119.6356 1.3754 0.0000 35106.4762 -53360.2121 307.5811 -88466.6883 -53171.9075 308.2140 -12519.7856 -422.8480 456708.7681 9.5131 9.9650 SMD 2335900 -25.5592 -1.9871 -17.2522 0 0 -50.6342 PRESSURE: 2335900 -10920.7 -209.842 -31.2625 -209.842 -11300.7 239.954 -34.1096 256.442 -12622.4 GPRESSURE: 2335900 1266.21 -131.502 129.868 73.2785 626.177 115.81 -30.74 91.5558 -696.054 PRESSAVG: 2335900 704.574 5.85617 99.6214 5.85617 371.978 3.68937 99.1036 21.8453 -1024.64 GPRESSAVG: 2335900 705.428 -7.20249 102.98 8.32654 379.51 3.86973 104.248 12.0727 -1022.68 ENERGY: 2335900 6418.3853 12218.4832 5080.0585 246.9968 -113484.2376 1419.6587 1.1094 0.0000 34916.3242 -53183.2216 305.9151 -88099.5458 -53004.0691 308.3928 -11614.6080 398.7776 455985.5853 17.3051 20.7540 SMD 2336000 -25.4197 -1.74197 -17.6947 0 0 -19.9601 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2336000 -11592.8 144.442 124.884 144.442 -11513.8 -233.825 135.868 -220.617 -13363 GPRESSURE: 2336000 490.904 201.592 39.4081 137.885 521.828 -251.378 197.901 -116.488 -1206.52 PRESSAVG: 2336000 516.891 189.025 63.6923 189.025 516.463 75.5729 69.5914 89.7173 -1091.75 GPRESSAVG: 2336000 527.599 191.942 65.3925 181.286 517.635 82.7947 62.1307 89.5443 -1099.02 TIMING: 2336000 CPU: 54346.5, 0.0232061/step Wall: 54346.5, 0.0232061/step, 23.6186 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2336000 6367.7356 12203.7553 5079.5364 250.8290 -113672.9347 1350.9676 1.7587 0.0000 35246.4879 -53171.8642 308.8078 -88418.3521 -52990.2492 308.4515 -12156.5526 -64.5968 456308.1512 -19.4645 -17.9291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2336000 WRITING COORDINATES TO DCD FILE AT STEP 2336000 WRITING COORDINATES TO RESTART FILE AT STEP 2336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2336000 FINISHED WRITING RESTART VELOCITIES SMD 2336100 -25.737 -2.07806 -17.6103 0 0 -25.8917 PRESSURE: 2336100 -11618.1 304.247 -285.647 304.247 -11866.3 -289.845 -248.301 -285.413 -13083.9 GPRESSURE: 2336100 539.715 -36.3257 -94.0547 200.397 429.879 -30.192 -5.04328 -196.067 -993.904 PRESSAVG: 2336100 500.876 182.177 121.345 182.177 525.765 92.675 145.745 100.432 -1015.63 GPRESSAVG: 2336100 492.392 178.48 115.871 176.616 525.03 86.966 139.36 112.631 -1009.46 ENERGY: 2336100 6450.0038 12194.1263 5074.4290 234.7637 -113603.8155 1395.2594 2.4590 0.0000 35114.9244 -53137.8499 307.6551 -88252.7743 -52955.3676 309.4030 -12189.4445 -8.1032 456528.8812 3.6689 2.6550 SMD 2336200 -25.7766 -2.10225 -17.2904 0 0 -48.1872 PRESSURE: 2336200 -11783.4 -95.9537 127.006 -95.9537 -11806.6 272.888 165.28 270.561 -13117.5 GPRESSURE: 2336200 512.332 -77.7466 85.1565 -93.6501 711.202 417.645 184.882 339.458 -1062.8 PRESSAVG: 2336200 522.191 102.423 43.8846 102.423 510.3 118.285 73.96 125.904 -1074.15 GPRESSAVG: 2336200 522.736 119.616 39.025 104.287 510.134 125.803 80.8054 119.432 -1074.07 ENERGY: 2336200 6354.3830 12299.2978 5015.3989 251.9330 -113512.9564 1177.0136 2.8879 0.0000 35185.5691 -53226.4732 308.2741 -88412.0423 -53033.6320 308.7375 -12235.8484 53.5782 456687.1163 -13.8875 -13.7327 LDB: ============= START OF LOAD BALANCING ============== 54395.6 LDB: ============== END OF LOAD BALANCING =============== 54395.6 SMD 2336300 -25.3955 -2.39167 -16.7299 0 0 -87.2034 PRESSURE: 2336300 -11803.4 186.748 -12.4809 186.748 -11757.3 -19.7675 -0.122231 -1.31407 -13232.6 GPRESSURE: 2336300 574.284 226.794 -127.385 141.927 666.598 12.7044 150.694 254.479 -1087.69 PRESSAVG: 2336300 443.671 84.5926 84.7009 84.5926 539.86 238.972 104.148 251.526 -1103.11 GPRESSAVG: 2336300 447.687 74.2207 92.788 85.4319 542.261 229.004 95.8867 247.547 -1104.79 ENERGY: 2336300 6384.4343 12219.7960 5084.0751 256.8440 -113631.2174 1382.8145 2.8808 0.0000 35051.2553 -53249.1174 307.0973 -88300.3727 -53064.3030 308.4842 -12264.4442 51.0633 456700.5552 -39.8586 -38.2793 LDB: ============= START OF LOAD BALANCING ============== 54397.9 LDB: TIME 54397.9 LOAD: AVG 1.54197 MAX 1.58198 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25779 LDB: TIME 54397.9 LOAD: AVG 1.54197 MAX 1.58198 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25779 LDB: ============== END OF LOAD BALANCING =============== 54397.9 SMD 2336400 -25.3343 -1.93415 -16.4985 0 0 -103.348 PRESSURE: 2336400 -11977 -132.376 322.684 -132.376 -11733.7 445.951 326.983 456.444 -13868.6 GPRESSURE: 2336400 433.036 13.6615 244.45 22.4483 368.219 288.406 195.668 397.912 -1613.5 PRESSAVG: 2336400 496.56 21.9216 113.711 21.9216 558.649 87.7854 125.09 100.672 -1043.18 GPRESSAVG: 2336400 494.906 24.0645 108.792 26.6162 545.973 88.7255 136.523 108.93 -1034.75 ENERGY: 2336400 6366.8174 12258.3683 5037.7469 243.9859 -113505.2583 1082.0794 1.6841 0.0000 35309.2540 -53205.3223 309.3577 -88514.5764 -53015.9392 308.5517 -12526.4464 -270.7475 457439.3206 4.0086 2.0428 SMD 2336500 -25.3746 -1.66803 -16.14 0 0 -128.324 PRESSURE: 2336500 -11942.6 143.794 513.493 143.794 -11674.1 94.1352 508.396 110.924 -13383.5 GPRESSURE: 2336500 653.051 287.985 468.476 155.402 551.417 -13.5644 226.886 4.73025 -1097.7 PRESSAVG: 2336500 557.645 -37.2314 147.69 -37.2314 579.386 177.612 143.362 194.049 -1165.1 GPRESSAVG: 2336500 553.455 -41.3034 152.324 -36.4683 582.319 184.728 137.692 192.968 -1176.31 ENERGY: 2336500 6343.6917 12255.3302 5063.5338 255.6806 -113751.0709 1477.5877 1.1449 0.0000 35181.8186 -53172.2835 308.2412 -88354.1020 -52989.0481 308.8061 -12333.4301 35.5883 456022.3169 -9.3565 -13.5116 SMD 2336600 -25.2329 -1.58243 -16.0825 0 0 -132.394 PRESSURE: 2336600 -12184.8 172.193 691.733 172.193 -11573.5 -106.632 690.286 -87.1032 -13836.4 GPRESSURE: 2336600 50.5295 23.0745 392.9 120.585 390.929 -21.4739 708.641 -28.094 -1523.16 PRESSAVG: 2336600 621.018 64.7198 247.996 64.7198 538.02 110.241 249.127 123.601 -1166.75 GPRESSAVG: 2336600 618.408 61.4322 247.82 51.7497 539.377 108.152 242.129 126.149 -1166.62 ENERGY: 2336600 6376.4306 12333.8740 5028.6051 244.5019 -113554.6381 1184.5673 1.0953 0.0000 35132.4914 -53253.0725 307.8090 -88385.5639 -53072.7351 309.3494 -12531.5829 -360.5673 456130.8229 -2.5716 -2.9445 SMD 2336700 -25.4993 -1.72972 -16.4961 0 0 -103.726 PRESSURE: 2336700 -11277.9 114.055 604.659 114.055 -11503.6 139.238 609.144 162.988 -12481.8 GPRESSURE: 2336700 694.351 150.045 468.645 155.782 635.2 126.681 502.714 140.935 -622.695 PRESSAVG: 2336700 625.404 36.9226 195.394 36.9226 611.263 -28.4231 194.237 -5.39421 -1199.87 GPRESSAVG: 2336700 627.155 34.1583 191.222 53.0764 608.906 -33.208 198.123 -5.50449 -1201.49 ENERGY: 2336700 6413.0619 12225.7515 5034.6552 236.2226 -113649.3334 1216.9489 1.9539 0.0000 35238.2444 -53282.4949 308.7356 -88520.7392 -53101.8393 308.6241 -11754.4342 235.6188 455147.7738 12.2668 11.5229 SMD 2336800 -25.5879 -1.90107 -17.218 0 0 -53.6398 PRESSURE: 2336800 -11116.7 -247.607 64.9643 -247.607 -11561.1 368.072 56.3555 389.071 -12772.9 GPRESSURE: 2336800 1020.77 -193.741 14.1125 -29.0738 360.797 141.049 64.499 244.241 -751.313 PRESSAVG: 2336800 648.965 22.0918 91.5668 22.0918 439.548 100.519 89.3793 121.28 -1137.5 GPRESSAVG: 2336800 651.991 32.8635 96.1394 21.9846 444.18 113.155 88.92 112.768 -1133.84 ENERGY: 2336800 6354.3403 12283.8567 5000.3902 243.3074 -113488.3093 1230.7009 2.1806 0.0000 35131.4534 -53242.0798 307.7999 -88373.5332 -53056.7677 307.9467 -11816.8872 210.0852 455305.5605 -16.3288 -12.5575 SMD 2336900 -25.4819 -2.4311 -17.4346 0 0 -38.6609 PRESSURE: 2336900 -11568.5 122.858 26.7618 122.858 -11553.8 197.027 28.8105 219.944 -12878 GPRESSURE: 2336900 879.745 179.935 83.026 -53.1433 367.306 182.586 41.2233 73.6881 -692.726 PRESSAVG: 2336900 723.507 44.2677 98.148 44.2677 329.346 153.235 93.3795 177.133 -1134.79 GPRESSAVG: 2336900 724.16 46.6408 86.9134 28.1832 336.096 144.921 97.0216 179.275 -1130.02 ENERGY: 2336900 6392.3752 12184.3558 5031.6602 267.5275 -113765.4462 1600.5207 2.9237 0.0000 34979.8613 -53306.2219 306.4718 -88286.0832 -53123.6152 308.5558 -12000.1096 184.7750 455769.2610 -27.3114 -23.2544 SMD 2337000 -25.911 -2.57427 -17.3955 0 0 -41.4456 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2337000 -11404.3 154.397 163.308 154.397 -11681.1 -72.1968 166.927 -50.6949 -13115.5 GPRESSURE: 2337000 845.822 -63.4904 59.0751 164.172 503.429 5.42431 111.661 -64.1352 -1145.24 PRESSAVG: 2337000 735.433 -98.6553 34.9092 -98.6553 436.304 44.2415 39.8521 66.03 -1134.1 GPRESSAVG: 2337000 729.738 -108.272 40.7989 -88.3309 439.044 41.5248 42.4971 63.071 -1130.69 TIMING: 2337000 CPU: 54369.8, 0.0232701/step Wall: 54369.8, 0.0232701/step, 23.6774 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2337000 6374.5536 12261.0562 5039.7025 242.9445 -113783.8496 1318.4189 2.3127 0.0000 35215.1227 -53329.7386 308.5330 -88544.8613 -53149.9201 308.4329 -12066.9396 68.0052 455977.5648 12.5472 12.6963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2337000 WRITING COORDINATES TO DCD FILE AT STEP 2337000 WRITING COORDINATES TO RESTART FILE AT STEP 2337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2337000 FINISHED WRITING RESTART VELOCITIES SMD 2337100 -25.7284 -2.43448 -17.3263 0 0 -46.3184 PRESSURE: 2337100 -12192.6 67.8754 -154.662 67.8754 -12181.7 -44.2623 -158.37 -36.1418 -13728.1 GPRESSURE: 2337100 241.819 226.94 -83.7119 43.6561 276.553 -7.45123 74.4301 -18.2568 -1441.23 PRESSAVG: 2337100 567.427 -68.0016 11.962 -68.0016 435.2 69.9536 21.9768 79.8776 -1040.62 GPRESSAVG: 2337100 576.735 -62.4813 16.5299 -63.7192 434.461 68.0953 19.7865 95.6096 -1049.91 ENERGY: 2337100 6423.4070 12274.4077 5071.3741 257.5822 -113268.4785 1133.4269 0.6125 0.0000 34962.0993 -53145.5687 306.3162 -88107.6680 -52965.6690 308.5194 -12700.7894 -307.6183 456079.0777 -12.6637 -12.9045 SMD 2337200 -25.4984 -2.22813 -17.2814 0 0 -49.5081 PRESSURE: 2337200 -10950.1 -472.267 122.357 -472.267 -11586.3 237.426 127.223 246.869 -13269.3 GPRESSURE: 2337200 1408.79 -285.185 237.242 -302.203 781.223 126.955 80.9693 -39.3006 -1014.48 PRESSAVG: 2337200 761.885 -54.0598 43.2492 -54.0598 307.188 19.15 40.2115 27.5619 -1129.79 GPRESSAVG: 2337200 747.091 -47.3168 43.0736 -52.9938 298.538 17.9278 40.2837 13.949 -1124.18 ENERGY: 2337200 6365.4461 12320.2751 5052.5011 253.5328 -113588.7284 1435.6967 0.4917 0.0000 35053.4979 -53107.2869 307.1169 -88160.7849 -52926.5024 307.7731 -11935.2377 391.8450 455974.5395 -20.2380 -26.1834 SMD 2337300 -25.5743 -1.83433 -17.0493 0 0 -65.7079 PRESSURE: 2337300 -11687.5 -345.596 335.072 -345.596 -11780.4 285.753 364.394 294.207 -14031.7 GPRESSURE: 2337300 783.216 -186.108 14.9533 -112.63 567.744 222.295 368.941 48.1103 -1519.12 PRESSAVG: 2337300 720.192 -132.066 73.1076 -132.066 438.904 90.4906 87.1307 100.308 -1119.27 GPRESSAVG: 2337300 714.306 -145.007 72.5127 -130.088 439.422 97.914 86.1491 97.9174 -1120.55 ENERGY: 2337300 6449.3176 12126.8213 5033.6439 275.1307 -113335.9363 1102.8407 1.9796 0.0000 35182.9338 -53163.2686 308.2510 -88346.2024 -52983.3106 308.8529 -12499.8732 -56.0539 456616.0518 13.2740 11.0593 SMD 2337400 -25.3908 -1.63125 -16.5962 0 0 -97.2597 PRESSURE: 2337400 -11690 -398.846 98.3914 -398.846 -11983.6 160.428 124.682 174.293 -13714.6 GPRESSURE: 2337400 600.75 -138.016 55.1101 -142.506 122.417 -153.885 -64.2746 19.2931 -1455.33 PRESSAVG: 2337400 692.607 -89.2308 24.0825 -89.2308 413.045 115.164 54.0004 128.708 -1061.58 GPRESSAVG: 2337400 696.397 -84.4658 25.6793 -103.769 413.955 109.971 52.8535 129.78 -1066.14 ENERGY: 2337400 6410.2982 12207.4010 5008.4441 231.5952 -113346.2218 1124.2470 2.8854 0.0000 35184.0568 -53177.2941 308.2608 -88361.3509 -52988.1773 308.4754 -12462.7149 -244.0528 456327.5151 14.6917 14.7372 SMD 2337500 -25.4026 -1.6678 -16.2949 0 0 -118.257 PRESSURE: 2337500 -10805.7 -353.816 130.695 -353.816 -11133.4 -49.8626 139.32 -36.2191 -12654 GPRESSURE: 2337500 1216.86 -157.004 213.094 -177.398 856.456 73.4394 97.3519 17.0167 -636.251 PRESSAVG: 2337500 750.517 -190.526 148.675 -190.526 418.983 18.6791 165.933 29.3028 -1139.82 GPRESSAVG: 2337500 751.05 -191.286 143.869 -184.063 417.017 30.7803 178.523 32.0988 -1139.48 ENERGY: 2337500 6275.4805 12314.0398 5025.2832 268.9229 -113700.7164 1490.7396 1.4473 0.0000 35223.9489 -53100.8542 308.6103 -88324.8031 -52908.5328 308.7040 -11531.0247 479.0209 454991.0628 9.8928 9.5286 SMD 2337600 -25.4069 -1.47884 -16.7808 0 0 -84.5675 PRESSURE: 2337600 -11379.5 -495.431 235.294 -495.431 -12660.1 -39.5174 253.294 -29.93 -13601.6 GPRESSURE: 2337600 335.643 -84.0791 16.7494 -200.819 -276.79 35.3247 229.29 61.1962 -1402.62 PRESSAVG: 2337600 718.147 -111.754 135.884 -111.754 327.674 39.1165 157.725 46.1698 -1035.61 GPRESSAVG: 2337600 721.996 -110.953 142.117 -108.083 320.218 34.3347 146.423 42.9743 -1029.26 ENERGY: 2337600 6289.0273 12097.8409 5105.4122 252.3292 -113047.0144 1001.6902 2.0159 0.0000 35230.6339 -53068.0649 308.6689 -88298.6988 -52880.4545 308.2159 -12547.0722 -447.9213 455334.7906 3.4021 4.3179 SMD 2337700 -25.4214 -2.17023 -16.288 0 0 -118.875 PRESSURE: 2337700 -11211.9 -627.87 -116.67 -627.87 -11135.8 350.568 -107.641 373.668 -13513.6 GPRESSURE: 2337700 744.736 -353.529 55.2377 -420.146 489.257 83.5128 110.534 155.208 -1350.42 PRESSAVG: 2337700 764.825 -85.2092 113.213 -85.2092 412.415 124.381 121.369 142.039 -1164.54 GPRESSAVG: 2337700 766.533 -83.586 114.629 -79.3275 415.483 121.828 127.471 139.04 -1165.85 ENERGY: 2337700 6387.4433 12320.3403 5042.7023 253.1816 -113495.9301 1200.4720 2.5225 0.0000 35222.2821 -53066.9859 308.5957 -88289.2680 -52878.0569 309.1518 -11953.7397 -38.8073 455616.1133 4.2321 5.3895 SMD 2337800 -25.4024 -2.62142 -16.4542 0 0 -107.402 PRESSURE: 2337800 -11622.3 11.4445 -189.01 11.4445 -12431.2 -84.0829 -181.362 -59.196 -12921.2 GPRESSURE: 2337800 514.448 -67.6695 -2.14283 -61.493 -9.39938 -235.522 33.0916 -63.2679 -824.001 PRESSAVG: 2337800 644.255 -48.33 60.276 -48.33 354.111 67.0074 69.2106 91.2248 -1041.22 GPRESSAVG: 2337800 648.401 -51.4726 56.9177 -51.5332 361.942 66.6529 67.3695 89.5392 -1047.91 ENERGY: 2337800 6422.9524 12222.0518 5097.1643 252.7942 -113594.0180 1274.4762 3.2191 0.0000 35340.1169 -52981.2431 309.6281 -88321.3600 -52803.5983 309.3067 -12324.9063 -106.3176 456024.8082 -14.2859 -12.5233 SMD 2337900 -25.4234 -2.9238 -17.126 0 0 -60.7937 PRESSURE: 2337900 -11301.2 -37.6871 -176.854 -37.6871 -11621.3 420.252 -178.656 452.391 -12990.7 GPRESSURE: 2337900 1106.02 -211.364 64.6578 85.6561 790.015 385.025 159.099 329.186 -754.626 PRESSAVG: 2337900 664.921 -20.4153 39.1867 -20.4153 353.485 -0.723709 42.9514 27.3968 -1060.03 GPRESSAVG: 2337900 661.396 -26.6201 34.0069 -16.9714 349.464 0.148509 35.0099 33.8752 -1057.63 ENERGY: 2337900 6430.1377 12363.3064 4977.0089 239.8465 -113350.7913 1275.1762 3.6339 0.0000 35112.8597 -52948.8220 307.6370 -88061.6817 -52768.0790 309.3317 -11971.0598 380.4700 455552.7929 -13.8757 -15.5907 SMD 2338000 -25.8673 -2.91636 -17.9432 0 0 -4.08212 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2338000 -11293.4 24.6901 144.711 24.6901 -11979.5 154.116 148.608 182.229 -13283 GPRESSURE: 2338000 774.528 -84.1568 167.494 71.0124 429.045 6.33874 172.452 4.81296 -1301.6 PRESSAVG: 2338000 757.281 43.9298 51.3493 43.9298 359.435 157.737 57.0127 188.497 -1006.27 GPRESSAVG: 2338000 758.136 50.7402 56.6502 34.1019 360.041 145.601 52.817 186.076 -1010.15 TIMING: 2338000 CPU: 54392.9, 0.0231567/step Wall: 54392.9, 0.0231567/step, 23.5555 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2338000 6416.2935 12293.6005 5039.8269 260.1468 -113373.4573 1118.7846 2.8500 0.0000 35329.8595 -52912.0954 309.5383 -88241.9550 -52725.8956 309.1105 -12185.3169 -32.6759 455655.9618 36.8153 36.0080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2338000 WRITING COORDINATES TO DCD FILE AT STEP 2338000 WRITING COORDINATES TO RESTART FILE AT STEP 2338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2338000 FINISHED WRITING RESTART VELOCITIES SMD 2338100 -26.1133 -3.00634 -18.2273 0 -0 15.5839 PRESSURE: 2338100 -11543.4 357.36 138.549 357.36 -12361.1 439.433 149.518 468.064 -13216.2 GPRESSURE: 2338100 487.176 -89.9127 -48.8078 150.981 169.737 190.791 182.105 216.304 -1339.8 PRESSAVG: 2338100 629.582 114.489 78.334 114.489 482.227 182.141 95.967 205.726 -1110.74 GPRESSAVG: 2338100 624.646 114.027 78.4807 111.006 488.098 185.034 97.7172 208.079 -1110.84 ENERGY: 2338100 6378.9029 12284.9288 5147.6484 247.1465 -113120.5160 989.4714 3.0312 0.0000 35233.4462 -52835.9407 308.6935 -88069.3869 -52647.8190 310.1017 -12373.5664 -227.6307 456089.0132 0.3569 0.6350 SMD 2338200 -25.5999 -3.47677 -17.6789 0 0 -22.5843 PRESSURE: 2338200 -11523.1 -379.632 96.5731 -379.632 -12155 285.144 113.076 308.933 -12732.7 GPRESSURE: 2338200 751.596 -448.994 -49.0063 -375.162 832.128 158.354 -43.3593 431.977 -733.159 PRESSAVG: 2338200 660.35 33.5637 128.178 33.5637 487.186 115.423 142.013 142.389 -1084.52 GPRESSAVG: 2338200 657.96 38.6997 128.612 34.964 484.22 123.521 157.219 136.183 -1080.21 ENERGY: 2338200 6418.3709 12256.3383 5068.8868 254.3202 -113298.2063 1127.7681 3.6725 0.0000 35381.2092 -52787.6404 309.9881 -88168.8495 -52606.7962 310.0560 -12136.9239 283.5214 455177.2397 21.0046 20.6578 SMD 2338300 -25.6312 -3.51828 -17.4494 0 0 -38.6054 PRESSURE: 2338300 -11086.2 276.118 189.96 276.118 -11954.9 299.861 207.312 310.888 -12518.3 GPRESSURE: 2338300 726.471 137.566 129.365 21.043 560.456 251.166 173.085 140.107 -467.04 PRESSAVG: 2338300 625.98 -143.685 115.124 -143.685 419.63 142.95 130.193 160.321 -1049.66 GPRESSAVG: 2338300 628.653 -145.952 102.304 -131.544 406.378 142.451 133.057 165.808 -1044.6 ENERGY: 2338300 6369.8140 12331.8213 5099.1363 255.8869 -113422.7532 1236.9643 1.2076 0.0000 35280.1925 -52847.7304 309.1031 -88127.9228 -52665.5522 309.8768 -11853.1274 273.2956 456514.3190 -1.3512 -3.1894 SMD 2338400 -25.7004 -3.51204 -17.2546 0 0 -52.2077 PRESSURE: 2338400 -11217.1 -98.318 202.081 -98.318 -11944.1 -20.0592 215.05 -11.0653 -13173.4 GPRESSURE: 2338400 436.586 -70.1982 -86.5922 -37.9737 318.589 16.6313 68.684 0.0748934 -1199.12 PRESSAVG: 2338400 742.362 -41.8154 63.769 -41.8154 419.586 133.051 77.9176 141.854 -1120.37 GPRESSAVG: 2338400 737.494 -30.3389 76.1072 -45.1769 432.023 136.146 63.5246 148.695 -1127.37 ENERGY: 2338400 6439.3698 12301.9257 5098.4068 228.7769 -113311.8400 1245.6779 0.6485 0.0000 35148.7295 -52848.3049 307.9513 -87997.0344 -52661.7374 308.9837 -12111.5207 -147.9799 457631.0909 13.8579 14.0504 SMD 2338500 -25.8362 -3.17724 -17.0546 0 0 -66.1688 PRESSURE: 2338500 -10983.3 101.699 89.7879 101.699 -11449.5 -63.1221 103.541 -55.6446 -13235 GPRESSURE: 2338500 863.55 -33.0189 60.2748 -48.8772 460.585 -1.92153 184.078 30.6067 -1295.32 PRESSAVG: 2338500 757.658 -100.687 88.2643 -100.687 353.793 152.649 97.9692 159.342 -1141.36 GPRESSAVG: 2338500 763.987 -109.108 88.9339 -96.158 345.795 144.258 107.26 148.56 -1142.95 ENERGY: 2338500 6459.0098 12169.2475 5083.5572 248.2641 -113283.5259 1389.2148 1.9005 0.0000 35079.2275 -52853.1045 307.3424 -87932.3320 -52667.3564 308.7463 -11889.2785 9.6043 457215.6056 -9.9709 -11.0574 SMD 2338600 -25.6633 -2.54952 -17.1876 0 0 -57.0007 PRESSURE: 2338600 -10937 -107.207 -290.132 -107.207 -11421 -236.222 -275.958 -224.871 -13154.1 GPRESSURE: 2338600 1317.06 39.5723 -243.759 -3.53758 631.108 -130.725 -234.526 184.081 -1215.35 PRESSAVG: 2338600 715.891 -18.6941 54.1947 -18.6941 417.95 117.535 69.2277 131.917 -1239.78 GPRESSAVG: 2338600 725.296 -8.90778 61.2627 -27.3798 422.234 133.748 67.4847 134.749 -1232.55 ENERGY: 2338600 6422.3241 12231.5386 5076.4645 251.5806 -113847.6305 1568.1265 2.9999 0.0000 35438.5403 -52856.0560 310.4904 -88294.5963 -52672.3533 310.1590 -11837.3957 244.2713 456199.1669 -35.3142 -28.3395 SMD 2338700 -25.5722 -1.83759 -16.8698 0 0 -79.1504 PRESSURE: 2338700 -11029.1 -197.582 -266.797 -197.582 -11735.4 -182.119 -237.253 -184.649 -13347.9 GPRESSURE: 2338700 889.682 92.8957 -109.885 38.38 422.437 -234.786 43.417 -105.087 -1202 PRESSAVG: 2338700 845.932 20.6131 9.94963 20.6131 370.556 103.519 24.8752 111.261 -1180.57 GPRESSAVG: 2338700 837.3 5.63848 3.37011 27.7769 376.249 82.6552 20.2946 115.876 -1185.41 ENERGY: 2338700 6408.7041 12289.9449 5099.8135 242.0213 -113178.8198 1081.2694 4.1687 0.0000 35294.1133 -52758.7846 309.2251 -88052.8979 -52571.2380 310.1354 -12037.4855 36.7056 457506.4623 11.9718 9.3783 SMD 2338800 -25.135 -2.00074 -16.3832 0 0 -113.026 PRESSURE: 2338800 -11715.9 -34.4444 -244.358 -34.4444 -11542.3 118.342 -225.427 117.058 -13550.1 GPRESSURE: 2338800 340.244 200.219 -72.981 69.796 414.682 63.5803 -191.036 102.386 -1415.57 PRESSAVG: 2338800 734.551 -5.29594 -22.611 -5.29594 400.524 -124.575 -1.39665 -123.212 -1153.25 GPRESSAVG: 2338800 729.666 3.0065 -28.6797 -9.97345 402.441 -116.525 2.50446 -125.222 -1153.6 ENERGY: 2338800 6420.5141 12231.5706 5103.0096 247.1998 -113348.4700 1400.7696 1.2686 0.0000 35215.2128 -52728.9249 308.5338 -87944.1377 -52543.3940 309.1370 -12269.4521 -220.2159 456632.3809 -6.0585 -7.1653 SMD 2338900 -25.4554 -2.11306 -16.3083 0 0 -118.302 PRESSURE: 2338900 -11453.3 71.0908 152.393 71.0908 -10915.3 225.502 177.771 228.675 -13165.4 GPRESSURE: 2338900 903.012 3.81942 161.659 116.706 919.423 238.439 130.696 135.908 -909.102 PRESSAVG: 2338900 716.645 3.60427 -1.46965 3.60427 439.098 74.7121 21.1816 75.0761 -1221.75 GPRESSAVG: 2338900 717.552 -0.229124 -10.5593 8.97695 435.213 76.8686 30.4348 68.2871 -1217.03 ENERGY: 2338900 6359.7808 12238.7741 5080.3073 257.9452 -113154.5960 1298.1124 1.6036 0.0000 35144.6168 -52773.4557 307.9153 -87918.0725 -52584.0677 308.5632 -11844.6746 304.4439 457849.8777 -22.0022 -21.4215 SMD 2339000 -25.2447 -1.87423 -16.8197 0 0 -82.8395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2339000 WRITING COORDINATES TO RESTART FILE AT STEP 2339000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2339000 -11822.2 36.4476 22.8784 36.4476 -12115.7 223.901 44.7497 232.937 -13624.8 GPRESSURE: 2339000 778.044 -25.1325 -15.4287 -68.5531 141.992 180.072 223.317 64.4567 -1379.28 PRESSAVG: 2339000 747.04 86.6735 59.0133 86.6735 430.896 62.2596 91.5842 65.3209 -1133.31 GPRESSAVG: 2339000 746.154 80.8999 76.3183 73.3849 436.62 63.6849 88.077 77.61 -1134.27 TIMING: 2339000 CPU: 54416.1, 0.0231915/step Wall: 54416.1, 0.0231915/step, 23.5845 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2339000 6330.6424 12333.3687 5033.9547 249.5719 -113153.4476 1169.2861 1.7900 0.0000 35297.7923 -52737.0415 309.2573 -88034.8338 -52549.9022 308.1573 -12520.9081 -153.0815 456628.7197 14.8741 16.1689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2339000 WRITING VELOCITIES TO RESTART FILE AT STEP 2339000 FINISHED WRITING RESTART VELOCITIES SMD 2339100 -25.1176 -1.41794 -17.2245 0 0 -54.7849 PRESSURE: 2339100 -11656.4 -6.20252 -246.472 -6.20252 -11589.2 135.104 -226.364 142.753 -13103.9 GPRESSURE: 2339100 550.436 -9.01756 -127.954 101.02 325.192 -8.84889 -154.921 64.2327 -1152.74 PRESSAVG: 2339100 751.241 15.0366 -64.735 15.0366 379.163 116.988 -44.4901 125.097 -1127.13 GPRESSAVG: 2339100 755.506 22.8381 -66.9693 24.4814 373.335 118.976 -47.4303 118.42 -1132.8 ENERGY: 2339100 6367.3561 12196.3291 5075.3019 238.4003 -112988.9701 1146.5083 1.5157 0.0000 35186.6746 -52776.8842 308.2838 -87963.5588 -52588.8313 309.2794 -12116.4899 -92.3693 456688.4952 1.0902 -1.3198 SMD 2339200 -25.419 -2.07432 -17.1299 0 0 -61.4272 PRESSURE: 2339200 -10954.4 285.654 -162.086 285.654 -12008.7 353.968 -144.398 360.04 -13072.9 GPRESSURE: 2339200 902.303 159.429 95.7337 314.298 263.107 339.93 75.3245 242.95 -1181.2 PRESSAVG: 2339200 710.989 49.7344 -109.66 49.7344 331.324 75.4078 -78.3018 71.152 -1028.25 GPRESSAVG: 2339200 715.932 41.8816 -109.398 41.9468 335.545 75.3195 -84.5484 66.6612 -1029.53 ENERGY: 2339200 6417.5062 12219.4912 5063.0700 242.7334 -113172.4908 1265.9499 0.8139 0.0000 35276.8454 -52686.0807 309.0738 -87962.9261 -52500.5586 309.0194 -12012.0070 -5.2622 456907.6643 4.6892 7.3165 SMD 2339300 -25.3129 -2.41603 -17.2171 0 0 -55.4385 PRESSURE: 2339300 -11397.1 380.438 292.031 380.438 -11887.9 28.5668 306.932 30.5795 -13689.6 GPRESSURE: 2339300 768.695 251.358 125.105 130.292 274.116 49.2076 199.729 140.132 -1372.79 PRESSAVG: 2339300 751.169 122.708 22.3897 122.708 378.716 58.0408 43.2054 59.7869 -1142.56 GPRESSAVG: 2339300 750.589 120.314 18.1828 112.426 378.646 49.0654 42.2651 68.6655 -1137.46 ENERGY: 2339300 6369.0896 12284.8554 5105.5400 253.1276 -113245.4498 1018.3618 0.9968 0.0000 35510.1066 -52703.3719 311.1175 -88213.4785 -52518.2141 309.6649 -12324.8602 -109.9946 456950.1976 -4.2264 -2.7417 SMD 2339400 -25.3863 -3.12803 -17.2295 0 0 -54.6482 PRESSURE: 2339400 -11265.9 256.849 71.198 256.849 -11846.9 156.837 80.0581 154.217 -12756.5 GPRESSURE: 2339400 1055.36 -62.1881 101.664 73.3469 481.732 246.152 108.497 -17.1103 -631.31 PRESSAVG: 2339400 797.877 73.9825 -40.9408 73.9825 417.072 122.945 -29.3254 122.488 -1141.9 GPRESSAVG: 2339400 795.609 75.5726 -36.6727 76.0678 415.088 128.851 -36.5097 116.154 -1144.24 ENERGY: 2339400 6390.2895 12320.2439 5134.9601 245.9713 -113256.0442 1256.4858 1.3380 0.0000 35213.2949 -52693.4607 308.5170 -87906.7556 -52513.8731 310.2875 -11956.4181 301.9263 455377.5345 24.3498 22.1527 SMD 2339500 -25.4708 -2.67056 -16.9198 0 0 -76.2313 PRESSURE: 2339500 -12205.3 556.735 145.516 556.735 -11946.6 324.252 160.408 326.025 -13800.6 GPRESSURE: 2339500 16.0577 210.403 172.988 388.287 8.22197 126.067 83.6813 257.168 -1606 PRESSAVG: 2339500 681.231 90.6504 37.3543 90.6504 472.3 145.214 48.2716 144.983 -1102.04 GPRESSAVG: 2339500 680.464 86.1206 27.5642 103.003 471.584 148.017 59.0191 138.927 -1111.84 ENERGY: 2339500 6431.0560 12362.4820 5088.0064 242.8859 -113174.0363 1235.8863 1.4688 0.0000 35132.3010 -52679.9498 307.8074 -87812.2508 -52494.8990 309.6980 -12650.8354 -527.2390 455925.7883 17.1628 13.4013 SMD 2339600 -25.6902 -2.16846 -16.5378 0 0 -102.846 PRESSURE: 2339600 -11170.5 -15.8423 -57.9276 -15.8423 -10993.7 77.325 -25.8833 63.7976 -13345.1 GPRESSURE: 2339600 934.751 24.9108 -90.2912 21.5165 697.13 -91.9213 -36.0717 -156.521 -1088.07 PRESSAVG: 2339600 669.494 8.15783 32.9161 8.15783 477.505 61.6001 52.9341 59.5355 -1147.17 GPRESSAVG: 2339600 670.202 14.0066 32.7585 11.46 473.798 55.4479 48.2766 66.468 -1139.21 ENERGY: 2339600 6380.8215 12340.1961 5064.1331 239.5302 -112928.2755 1131.9888 1.8900 0.0000 35103.5871 -52666.1288 307.5558 -87769.7160 -52487.0567 309.6400 -11836.4360 181.2696 455485.8220 -0.0576 1.5954 SMD 2339700 -25.2359 -1.82206 -16.3392 0 0 -116.708 PRESSURE: 2339700 -11793.1 288.631 -14.7415 288.631 -12018.4 264.689 11.1618 269.142 -13004.8 GPRESSURE: 2339700 296.963 65.4914 -229.725 335.057 213.576 103.193 -126.244 3.80611 -908.949 PRESSAVG: 2339700 583.837 28.7854 2.86576 28.7854 603.21 109.861 42.7399 96.4723 -1198.43 GPRESSAVG: 2339700 585.568 37.51 -1.82569 23.3858 606.983 109.691 51.7962 88.0488 -1195.85 ENERGY: 2339700 6376.0739 12295.2311 5064.3758 254.5676 -113378.2754 1168.6249 1.7622 0.0000 35547.7142 -52669.9257 311.4470 -88217.6399 -52482.9542 309.7457 -12272.1206 -132.8030 455450.5740 -3.7946 -1.0981 SMD 2339800 -25.2824 -1.93057 -16.0705 0 0 -135.45 PRESSURE: 2339800 -11188.8 24.1633 145.613 24.1633 -11381.2 83.3377 172.352 88.643 -12656.7 GPRESSURE: 2339800 969.189 -3.7251 -25.8191 61.3001 664.388 -128.907 65.574 -45.0676 -487.083 PRESSAVG: 2339800 706.621 58.6073 -22.4059 58.6073 418.073 75.4471 2.74057 80.435 -1187.61 GPRESSAVG: 2339800 711.152 45.8395 -15.9979 59.9423 421.414 73.0167 0.290388 86.9664 -1184.87 ENERGY: 2339800 6463.2737 12390.5661 5073.7166 253.7662 -113160.1227 1096.0241 1.6057 0.0000 35166.3328 -52714.8375 308.1055 -87881.1703 -52533.4013 309.9723 -11742.2498 382.1647 455496.2188 -20.9724 -17.4345 SMD 2339900 -25.5191 -1.98129 -16.3248 0 0 -117.847 PRESSURE: 2339900 -11647.6 -198.088 -148.1 -198.088 -11101 72.465 -132.277 77.0168 -13180.7 GPRESSURE: 2339900 750.886 -150.457 -76.0473 -258.117 842.586 88.3466 -73.5876 -105.933 -1005.9 PRESSAVG: 2339900 640.424 -31.2722 18.5289 -31.2722 351.056 29.4566 49.5541 29.5094 -1046.14 GPRESSAVG: 2339900 638.342 -20.8568 24.9885 -28.8274 360.166 42.7817 42.6412 19.8197 -1049.51 ENERGY: 2339900 6464.2464 12358.4232 5072.6822 249.1007 -113281.2867 1239.4460 0.4517 0.0000 35158.2426 -52738.6940 308.0347 -87896.9366 -52552.3981 309.2343 -11976.4230 195.8560 455790.3951 -18.2200 -17.0005 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2340000 -25.1326 -1.91741 -16.6262 0 0 -96.982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2340000 -12024.3 68.7946 190.879 68.7946 -11330.4 178.223 209.498 190.373 -13613.8 GPRESSURE: 2340000 457.09 -118.04 237.445 -144.964 454.875 31.3833 139.44 25.5213 -1274.09 PRESSAVG: 2340000 619.955 69.046 74.4871 69.046 519.699 -95.0466 92.2934 -85.2249 -1144.45 GPRESSAVG: 2340000 621.309 65.2965 77.1189 59.1379 506.383 -97.7046 93.1224 -70.458 -1140.22 TIMING: 2340000 CPU: 54439.3, 0.02315/step Wall: 54439.3, 0.02315/step, 23.5358 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340000 6451.5877 12386.1904 5038.7895 230.2202 -113203.6078 1146.4821 0.7881 0.0000 35214.7448 -52734.8050 308.5297 -87949.5498 -52549.5918 309.2000 -12322.8203 -120.7092 456075.4926 -1.6000 -4.1755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2340000 WRITING COORDINATES TO DCD FILE AT STEP 2340000 WRITING COORDINATES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART VELOCITIES SMD 2340100 -25.4666 -1.85663 -16.9834 0 0 -72.2307 PRESSURE: 2340100 -12441.6 -52.1593 -213.813 -52.1593 -11508.7 125.081 -202.854 142.514 -12838.4 GPRESSURE: 2340100 494.25 -75.4755 -112.437 -170.116 990.661 37.7274 -53.1172 80.3526 -618.965 PRESSAVG: 2340100 626.322 -6.34243 21.3962 -6.34243 542.977 5.09836 36.0216 20.1333 -1186.85 GPRESSAVG: 2340100 626.753 -19.7705 9.50667 2.62001 548.373 -2.90824 32.2512 10.5347 -1192.9 ENERGY: 2340100 6372.9494 12204.1004 5077.5183 240.2323 -113409.2292 1264.5791 0.9018 0.0000 35479.5002 -52769.4477 310.8493 -88248.9479 -52580.4069 310.1588 -12262.9134 288.6484 455335.1471 -5.8505 -5.9238 SMD 2340200 -25.2242 -1.65235 -17.221 0 0 -55.7942 PRESSURE: 2340200 -11701.8 128.186 -380.019 128.186 -11413.2 -261.541 -381.542 -245.406 -13275.9 GPRESSURE: 2340200 836.46 94.9893 -147.355 93.9396 598.542 -203.561 -235.512 -181.48 -1135.02 PRESSAVG: 2340200 631.049 -46.2269 -18.9352 -46.2269 538.634 -61.8872 -2.87002 -51.7449 -1204.98 GPRESSAVG: 2340200 624.48 -33.143 -14.0016 -52.6217 533.516 -53.2767 3.31479 -54.5998 -1196.91 ENERGY: 2340200 6346.4368 12424.2365 5001.9372 238.0833 -113359.3215 1280.1369 1.3940 0.0000 35260.4439 -52806.6526 308.9301 -88067.0966 -52622.5682 309.4569 -12130.3340 99.9936 455921.4165 -11.7662 -12.9719 LDB: ============= START OF LOAD BALANCING ============== 54488.3 LDB: ============== END OF LOAD BALANCING =============== 54488.3 SMD 2340300 -25.3241 -1.60646 -17.3132 0 0 -49.4575 PRESSURE: 2340300 -11768 -377.387 172.429 -377.387 -11974.1 -387.613 179.804 -372.367 -14008.8 GPRESSURE: 2340300 438.347 -252.521 -46.2352 -140.305 -104.97 -231.389 82.7049 -29.2176 -1537.86 PRESSAVG: 2340300 699.256 0.0875117 -10.5818 0.0875117 537.434 -96.0729 -4.91188 -79.55 -1215.23 GPRESSAVG: 2340300 695.9 -2.72631 -10.8112 5.50593 529.928 -100.086 2.96675 -64.1487 -1220.79 ENERGY: 2340300 6457.8174 12398.8101 5066.2234 266.7474 -113220.3893 975.6208 1.1895 0.0000 35281.1910 -52772.7896 309.1119 -88053.9806 -52593.1484 309.3799 -12583.6160 -401.4957 456565.8141 7.1532 1.6796 LDB: ============= START OF LOAD BALANCING ============== 54490.6 LDB: TIME 54490.6 LOAD: AVG 1.54533 MAX 1.59232 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26193 LDB: TIME 54490.6 LOAD: AVG 1.54533 MAX 1.59232 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26193 LDB: ============== END OF LOAD BALANCING =============== 54490.6 SMD 2340400 -25.4303 -2.06282 -17.3611 0 0 -46.1955 PRESSURE: 2340400 -11562.7 -268.517 -124.209 -268.517 -11408.3 -69.4034 -113.872 -54.5682 -13934.4 GPRESSURE: 2340400 475.65 -111.738 -72.6641 -263.111 517.805 180.217 -19.8387 92.0868 -1070.1 PRESSAVG: 2340400 665.817 -45.111 10.0746 -45.111 493.337 -65.0523 34.5818 -58.5485 -1241.88 GPRESSAVG: 2340400 666.342 -40.6133 12.2297 -40.505 505.024 -62.3703 23.368 -65.0049 -1242.17 ENERGY: 2340400 6395.6209 12405.1004 5064.8597 233.6199 -113576.7022 1398.9443 1.8003 0.0000 35319.7320 -52757.0248 309.4495 -88076.7568 -52570.9843 309.5882 -12301.8095 -25.5476 457101.2868 -27.5768 -23.5999 SMD 2340500 -25.4019 -2.59906 -17.2927 0 0 -51.0151 PRESSURE: 2340500 -11500.8 164.813 -239.41 164.813 -11157.4 -434.669 -231.867 -429.935 -13183.9 GPRESSURE: 2340500 574.758 137.053 -28.4511 -92.8435 447.033 -234.405 -113.341 -80.3655 -1010.5 PRESSAVG: 2340500 620.602 6.14477 -2.51588 6.14477 581.66 -63.4233 8.40293 -52.3446 -1241.11 GPRESSAVG: 2340500 625.299 5.1897 0.338555 -1.00413 575.49 -63.7943 5.96638 -48.1054 -1240.12 ENERGY: 2340500 6323.8816 12256.8058 5089.2830 252.9836 -113246.3341 1191.2036 1.3546 0.0000 35305.5943 -52825.2277 309.3257 -88130.8220 -52637.9498 309.1843 -11947.3562 3.7623 456861.9984 -12.9509 -13.1107 SMD 2340600 -25.684 -2.71654 -17.4177 0 0 -42.4057 PRESSURE: 2340600 -11650 -40.5782 148.238 -40.5782 -11481.6 -201.948 151.828 -191.765 -13693.5 GPRESSURE: 2340600 166.062 -107.273 237.818 10.9217 240.117 34.5634 94.9001 -64.9773 -1421.8 PRESSAVG: 2340600 703.765 64.3612 -0.0721229 64.3612 490.623 -64.5866 5.03959 -58.1802 -1210.39 GPRESSAVG: 2340600 703.61 58.3497 -2.36203 53.0376 490.154 -67.32 9.72054 -68.2562 -1212.17 ENERGY: 2340600 6346.3085 12374.5443 5015.2510 239.3821 -113089.9003 1150.7243 2.0109 0.0000 35154.9173 -52806.7620 308.0055 -87961.6792 -52626.2251 309.0026 -12275.0154 -338.5404 456979.8128 -5.3355 -6.1356 SMD 2340700 -25.8751 -2.30649 -17.3403 0 0 -47.8493 PRESSURE: 2340700 -11577 -25.374 -214.481 -25.374 -11586.8 6.29938 -184.228 7.45578 -12909 GPRESSURE: 2340700 1031.8 148.171 -70.1744 99.3547 660.755 245.942 42.1995 191.084 -443.824 PRESSAVG: 2340700 803.93 23.135 135.375 23.135 414.679 -105.791 150.698 -96.4807 -1190.97 GPRESSAVG: 2340700 807.146 24.061 129.093 32.0266 421.287 -108.534 147.368 -95.8508 -1186.25 ENERGY: 2340700 6308.3301 12336.4979 5029.2513 250.9100 -113608.2748 1529.9759 1.0740 0.0000 35261.9841 -52890.2515 308.9436 -88152.2356 -52705.0203 308.8329 -12024.2808 416.2434 456326.9206 9.2120 14.0604 SMD 2340800 -25.4831 -2.5487 -17.6823 0 0 -24.1561 PRESSURE: 2340800 -11246.8 -35.125 41.3401 -35.125 -11125.6 92.2101 55.8648 104.724 -13370.8 GPRESSURE: 2340800 868.121 34.1972 -39.0523 57.9073 584.684 69.9778 6.6878 91.0642 -1116.13 PRESSAVG: 2340800 724.21 -67.7613 20.0087 -67.7613 363.998 14.1507 31.4655 24.9833 -1084.31 GPRESSAVG: 2340800 724.265 -60.4047 17.8685 -67.9148 363.533 15.2299 37.4258 15.4049 -1090.7 ENERGY: 2340800 6301.9222 12434.7626 4988.4852 256.6051 -113283.9925 1274.2884 1.3091 0.0000 35122.8724 -52903.7475 307.7248 -88026.6199 -52710.5669 308.9218 -11914.4020 112.2248 457041.4923 1.3000 -0.9668 SMD 2340900 -25.0723 -2.91488 -18.0829 0 -0 3.60375 PRESSURE: 2340900 -11860.3 -165.948 96.0432 -165.948 -11865.2 190.045 115.239 197.969 -13680.3 GPRESSURE: 2340900 804.427 -197.916 -140.808 -144.579 369.936 190.403 -16.4427 311.368 -1425.69 PRESSAVG: 2340900 704.246 42.7956 54.3715 42.7956 338.97 17.1126 73.1785 28.7129 -1075.59 GPRESSAVG: 2340900 707.704 34.6602 61.1135 43.8206 334.663 23.1769 69.1407 30.9037 -1079.17 ENERGY: 2340900 6476.2889 12172.5818 5044.5276 244.1734 -113210.3329 1014.6099 1.2191 0.0000 35232.6344 -53024.2979 308.6864 -88256.9323 -52836.0280 308.6515 -12468.6018 -83.7748 456958.0633 -10.7902 -12.2668 SMD 2341000 -25.1313 -2.73147 -18.2887 0 -0 17.8351 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2341000 -12286.5 -69.4519 79.7441 -69.4519 -11970.7 233.188 95.8377 231.752 -13485.6 GPRESSURE: 2341000 605.231 -173.867 74.4182 -98.4913 450.949 163.396 4.07392 235.128 -1149.25 PRESSAVG: 2341000 719.545 5.59915 -73.6588 5.59915 492.993 -0.29122 -56.0347 3.4025 -1184.33 GPRESSAVG: 2341000 715.435 3.98195 -68.8666 0.606107 499.095 -9.19082 -58.3132 17.0539 -1179.3 TIMING: 2341000 CPU: 54462.4, 0.0230836/step Wall: 54462.4, 0.0230836/step, 23.4619 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2341000 6375.4824 12214.7099 5092.6095 261.2395 -113604.6273 1381.1463 0.8888 0.0000 35260.8657 -53017.6851 308.9338 -88278.5508 -52835.3048 308.4171 -12580.9482 -31.0225 456263.8020 9.4036 11.7442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2341000 WRITING COORDINATES TO DCD FILE AT STEP 2341000 WRITING COORDINATES TO RESTART FILE AT STEP 2341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2341000 FINISHED WRITING RESTART VELOCITIES SMD 2341100 -24.9842 -2.6285 -18.2465 0 -0 14.8333 PRESSURE: 2341100 -11821.1 292.355 85.2658 292.355 -11336.5 -81.0079 108.055 -82.0173 -12746.9 GPRESSURE: 2341100 404.313 226.61 74.5236 220.315 754.648 -29.6426 112.642 -38.6639 -878.692 PRESSAVG: 2341100 656.887 -111.253 2.20084 -111.253 425.237 -42.8941 21.8762 -45.1142 -1120.2 GPRESSAVG: 2341100 648.59 -108.722 -2.28507 -103.308 417.967 -40.6951 25.4188 -43.1644 -1119.67 ENERGY: 2341100 6382.1928 12232.1318 5057.8626 233.5218 -113242.3730 1161.1659 1.6813 0.0000 35157.3722 -53016.4446 308.0270 -88173.8168 -52840.7095 309.5781 -11968.1843 93.4231 457013.0568 -12.6935 -17.7040 SMD 2341200 -24.9139 -2.23241 -18.7549 0 -0 50.0894 PRESSURE: 2341200 -11276.4 286.99 -311.684 286.99 -11439.8 182.635 -292.688 182.669 -13103.1 GPRESSURE: 2341200 1063.53 53.5482 -299.39 124.359 953.754 110.415 -157.357 -101.857 -710.45 PRESSAVG: 2341200 583.229 -19.8459 -55.1981 -19.8459 464.53 44.581 -32.2012 41.3965 -1098.15 GPRESSAVG: 2341200 586.508 -16.425 -54.1698 -23.2664 466.266 52.4085 -20.1098 21.6539 -1097.48 ENERGY: 2341200 6450.1999 12124.4742 5043.7653 232.8146 -113643.2025 1438.5650 1.4021 0.0000 35279.9281 -53072.0533 309.1008 -88351.9814 -52892.1571 308.4272 -11939.7598 435.6116 456576.3204 -16.7967 -14.9035 SMD 2341300 -24.989 -2.50139 -18.9104 0 -0 60.8232 PRESSURE: 2341300 -11729.2 239.43 298.932 239.43 -11751.4 193.703 324.808 194.614 -13443.9 GPRESSURE: 2341300 99.8225 19.3771 292.514 15.261 296.956 50.4571 361.118 -64.6985 -1487.76 PRESSAVG: 2341300 665.301 55.1998 30.1249 55.1998 413.868 -4.06271 53.1281 -4.80275 -1088.1 GPRESSAVG: 2341300 665.121 55.9935 20.7214 57.8844 408.733 -9.25971 47.4506 4.62539 -1089.46 ENERGY: 2341300 6382.0299 12344.6051 5065.4595 234.2202 -113260.6947 1191.4243 1.5267 0.0000 34889.5850 -53151.8441 305.6808 -88041.4291 -52973.8755 308.2243 -12308.1702 -363.6599 457428.2445 -2.9775 -5.2019 SMD 2341400 -25.2563 -2.7445 -18.4253 0 -0 27.0494 PRESSURE: 2341400 -11252.7 313.916 -164.759 313.916 -11949.8 246.358 -146.156 249.358 -13614.2 GPRESSURE: 2341400 539.087 54.4213 -108.726 94.5678 176.735 177.961 -63.6976 236.771 -1496.12 PRESSAVG: 2341400 775.089 -10.6197 20.9768 -10.6197 484.583 -38.9387 42.3546 -36.4262 -1192.33 GPRESSAVG: 2341400 774.62 -6.14881 29.6031 -16.3532 489.812 -38.3028 37.2104 -36.9752 -1194.92 ENERGY: 2341400 6407.1393 12314.6236 5013.1427 244.3823 -113294.6059 1136.9813 0.6295 0.0000 35004.4653 -53173.2419 306.6874 -88177.7072 -52988.8780 307.6463 -12272.2321 -260.0995 457649.3198 22.4482 23.1690 SMD 2341500 -25.262 -2.6202 -17.9496 0 0 -6.07249 PRESSURE: 2341500 -12224.7 -60.4168 161.328 -60.4168 -12253.8 8.53206 168.056 15.3161 -13182 GPRESSURE: 2341500 120.318 56.2027 -0.770355 -39.6703 18.7428 3.66587 137.629 -220.874 -1167.95 PRESSAVG: 2341500 666.395 73.4783 103.573 73.4783 485.905 88.3867 115.695 95.2471 -1126.69 GPRESSAVG: 2341500 671.445 74.8574 95.0227 75.3773 486.273 87.9975 121.381 99.9071 -1121.45 ENERGY: 2341500 6411.2538 12260.0966 5026.5338 264.9351 -113465.8282 1118.6862 0.5864 0.0000 35144.8424 -53238.8939 307.9173 -88383.7363 -53051.6816 308.3264 -12553.4880 -342.9625 457325.7617 8.5372 12.0879 SMD 2341600 -25.0148 -2.48275 -17.6351 0 0 -27.9927 PRESSURE: 2341600 -11982.8 145.795 568.538 145.795 -11808.6 25.8273 559.114 42.7698 -12723.6 GPRESSURE: 2341600 306.03 165.211 294.668 118.973 389.331 -156.189 274.601 -216.819 -838.507 PRESSAVG: 2341600 539.651 67.2946 72.6006 67.2946 442.401 46.2304 70.6697 59.9329 -927.239 GPRESSAVG: 2341600 537.851 65.2338 76.856 69.8927 440.923 50.3037 61.6412 55.0015 -925.124 ENERGY: 2341600 6368.5407 12155.5031 5014.7458 257.4387 -113431.7462 1312.4301 1.7496 0.0000 35031.9858 -53289.3524 306.9285 -88321.3382 -53093.4565 307.7250 -12171.6657 -47.7152 456746.1979 18.2711 17.8833 SMD 2341700 -24.6637 -2.29411 -17.6326 0 0 -28.2335 PRESSURE: 2341700 -11400 268.614 -316.925 268.614 -11667.7 189.78 -322.831 204.847 -12544.9 GPRESSURE: 2341700 954.602 198.476 -233.876 177.053 560.358 -40.5544 -179.899 161.416 -474.293 PRESSAVG: 2341700 554.466 86.3239 91.3071 86.3239 303.203 44.1519 83.6117 60.293 -920.061 GPRESSAVG: 2341700 558.908 82.102 93.2125 88.8595 309.533 35.3987 90.2733 62.5009 -927.251 ENERGY: 2341700 6324.5975 12238.8455 5112.5019 250.0528 -113219.6042 1157.5922 0.8759 0.0000 34910.9212 -53224.2172 305.8678 -88135.1384 -53040.7944 307.7681 -11870.8614 346.8891 456323.6747 -20.7975 -19.6034 SMD 2341800 -24.451 -2.21579 -17.8998 0 0 -9.74328 PRESSURE: 2341800 -12088.6 177.067 -206.82 177.067 -12006.2 99.1695 -211.521 108.311 -13631.8 GPRESSURE: 2341800 509.667 39.545 83.3849 -1.65158 107.841 100.447 26.2394 131.214 -1374.24 PRESSAVG: 2341800 524.172 90.1517 140.951 90.1517 342.307 28.0725 134.536 42.9773 -944.711 GPRESSAVG: 2341800 524.693 83.0536 137.583 89.827 342.351 33.0504 138.747 54.6134 -933.558 ENERGY: 2341800 6433.0808 12284.7777 5031.0492 250.1284 -113536.0150 1164.7768 0.5562 0.0000 35234.5146 -53137.1312 308.7029 -88371.6459 -52950.6681 307.8961 -12575.5670 -252.2455 455304.6462 -26.0770 -22.1713 SMD 2341900 -24.725 -2.36516 -18.0621 0 -0 1.46631 PRESSURE: 2341900 -11909 326.059 -227.161 326.059 -11737 163.813 -233.831 160.621 -12857 GPRESSURE: 2341900 497.623 291.2 -32.1683 183.343 183.442 218.682 -132.311 170.7 -877.342 PRESSAVG: 2341900 644.881 63.9696 33.2791 63.9696 458.426 148.262 26.1733 151.121 -1028.5 GPRESSAVG: 2341900 645.154 72.7462 40.9189 59.2678 453.006 144.68 18.2448 144.365 -1037.1 ENERGY: 2341900 6385.8025 12282.1016 5075.0631 243.8909 -113009.6519 816.8493 0.6284 0.0000 35088.0775 -53117.2385 307.4199 -88205.3160 -52929.6131 308.7832 -12167.6963 -65.4258 455688.0497 24.9359 20.3528 SMD 2342000 -24.8665 -2.2521 -18.2475 0 -0 14.2773 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2342000 -11549.3 279.021 -76.1291 279.021 -11122 -168.208 -77.598 -173.965 -12938.5 GPRESSURE: 2342000 879.913 -97.1923 -64.397 61.4286 594.371 -104.958 -52.2752 -110.306 -760.734 PRESSAVG: 2342000 558.208 117.493 72.005 117.493 282.129 109.426 68.8348 102.288 -921.449 GPRESSAVG: 2342000 554.867 111.482 64.4195 120.879 287.998 119.801 67.5546 97.2768 -922.366 TIMING: 2342000 CPU: 54485.5, 0.0231515/step Wall: 54485.5, 0.0231515/step, 23.5245 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2342000 6380.2999 12274.3018 5042.8837 249.0869 -113462.5899 1292.0935 0.7846 0.0000 35088.6692 -53134.4703 307.4251 -88223.1396 -52945.5096 308.5308 -11869.9533 237.8504 453697.0361 -27.0372 -26.5002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2342000 WRITING COORDINATES TO DCD FILE AT STEP 2342000 WRITING COORDINATES TO RESTART FILE AT STEP 2342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2342000 FINISHED WRITING RESTART VELOCITIES SMD 2342100 -24.5793 -2.51524 -18.5509 0 -0 35.2887 PRESSURE: 2342100 -11594.6 297.752 13.6006 297.752 -10882.3 224.587 2.41434 219.018 -12702.6 GPRESSURE: 2342100 916.344 270.365 -95.3692 287.653 761.185 328.876 -48.7346 150.944 -439.241 PRESSAVG: 2342100 678.045 74.2858 -49.5592 74.2858 391.114 69.5198 -55.7975 63.9307 -1056.12 GPRESSAVG: 2342100 675.532 76.7438 -41.7791 72.588 393.345 69.9317 -53.8356 59.8137 -1054.03 ENERGY: 2342100 6314.4047 12242.7522 5099.2107 255.8680 -113105.6734 987.6506 1.5519 0.0000 35057.2438 -53146.9915 307.1498 -88204.2353 -52958.5030 308.3901 -11726.4995 412.7624 453961.1140 4.3461 4.9500 SMD 2342200 -24.2851 -2.73022 -18.0915 0 -0 3.30224 PRESSURE: 2342200 -11981.4 -303.5 345.71 -303.5 -12111.2 -316.962 337.519 -315.296 -13580.6 GPRESSURE: 2342200 775.974 -15.514 26.8106 88.394 282.454 -64.4425 39.3481 -196.035 -1102.1 PRESSAVG: 2342200 689.331 54.7108 95.5577 54.7108 380.879 -47.332 85.274 -52.4037 -1033.3 GPRESSAVG: 2342200 682.107 54.2527 87.9604 60.6075 386.993 -49.1624 76.1802 -42.8847 -1034.27 ENERGY: 2342200 6435.7893 12314.3495 5028.5935 245.8935 -113408.6911 1158.4396 1.3568 0.0000 35141.3827 -53082.8862 307.8869 -88224.2689 -52898.9634 308.3182 -12557.7475 -14.5580 454067.8193 12.3029 11.6106 SMD 2342300 -24.4436 -2.6384 -17.3671 0 0 -47.0999 PRESSURE: 2342300 -12038.7 -309.672 118.558 -309.672 -12423.1 227.529 126.046 223.364 -13284.7 GPRESSURE: 2342300 290.786 -145.545 -59.7318 -150.159 45.0541 -21.9267 85.7587 217.238 -1234.94 PRESSAVG: 2342300 738.685 11.4872 46.8515 11.4872 386.837 76.2396 48.8514 73.5805 -1143.34 GPRESSAVG: 2342300 741.409 14.3228 48.7525 19.4452 389.714 72.5975 52.973 58.3803 -1142.91 ENERGY: 2342300 6361.5609 12211.2219 5016.5057 236.6250 -112870.5475 858.4950 0.8051 0.0000 35137.2767 -53048.0571 307.8510 -88185.3339 -52866.9575 309.2607 -12582.1591 -299.6995 456220.4360 -5.9391 -3.9276 SMD 2342400 -24.8322 -2.33705 -17.1908 0 0 -59.419 PRESSURE: 2342400 -11716.7 -407.041 -37.5481 -407.041 -11659.4 338.23 -30.1987 335.091 -12961.7 GPRESSURE: 2342400 313.583 -237.03 89.1265 -119.973 397.112 268.123 21.8839 286.997 -904.178 PRESSAVG: 2342400 697.029 35.782 120.908 35.782 253.523 36.4527 128.811 32.0958 -954.661 GPRESSAVG: 2342400 695.094 40.331 113.878 17.9463 238.363 30.1586 141.037 48.155 -956.554 ENERGY: 2342400 6474.8194 12127.8387 4998.5471 248.3133 -113211.0212 1035.7619 1.3869 0.0000 35285.3866 -53038.9675 309.1486 -88324.3541 -52853.4842 309.5200 -12112.5976 -64.4946 455752.2490 -1.3701 -7.6992 SMD 2342500 -25.1046 -2.36626 -17.045 0 0 -69.6174 PRESSURE: 2342500 -11380.1 -345.051 71.5516 -345.051 -11899.9 204.597 90.4449 209.633 -12931.8 GPRESSURE: 2342500 773.591 -227.383 110.928 -46.8738 427.907 -53.6694 -14.7057 7.68224 -976.633 PRESSAVG: 2342500 574.021 -39.0902 54.1281 -39.0902 481.462 74.8773 66.0734 75.7394 -1061.48 GPRESSAVG: 2342500 576.954 -51.1736 61.7246 -37.4137 483.816 77.605 57.8842 65.155 -1054.9 ENERGY: 2342500 6464.4193 12176.1672 5024.0187 254.2842 -113542.9128 1265.0046 2.2336 0.0000 35371.5439 -52985.2414 309.9035 -88356.7853 -52795.7154 308.9660 -12070.5805 74.9550 456607.0185 -2.0003 1.9569 SMD 2342600 -25.6627 -2.39264 -17.585 0 0 -32.1692 PRESSURE: 2342600 -11087.3 -127.256 58.4126 -127.256 -12342.1 187.899 88.2148 193.251 -13351.3 GPRESSURE: 2342600 818.574 -25.313 21.6533 -106.88 133.203 -73.9667 175.457 -32.7805 -1501 PRESSAVG: 2342600 728.612 -87.8744 114.74 -87.8744 307.565 66.6205 140.943 73.0959 -1117.42 GPRESSAVG: 2342600 720.853 -84.4853 113.881 -76.9801 315.066 68.2455 133.418 70.3714 -1118.79 ENERGY: 2342600 6347.7188 12285.8652 4994.1352 240.5517 -113166.0969 1184.4510 3.1716 0.0000 35051.1940 -53059.0094 307.0968 -88110.2034 -52871.5606 308.5530 -12260.1925 -183.0755 457249.0834 -27.0799 -27.6228 SMD 2342700 -25.6386 -2.41678 -18.1507 0 -0 7.06333 PRESSURE: 2342700 -11737.2 205.427 -265.13 205.427 -11457.9 367.981 -250.9 378.453 -13340.9 GPRESSURE: 2342700 718.752 13.1009 -20.5388 7.44133 532.429 318.215 -159.739 178.67 -1470.11 PRESSAVG: 2342700 733.967 -43.0658 46.2568 -43.0658 454.788 103.958 72.7159 108.217 -1106.13 GPRESSAVG: 2342700 739.859 -49.8955 32.845 -56.8861 453.731 102.163 89.754 127.845 -1105.4 ENERGY: 2342700 6476.5672 12217.6097 5016.6996 232.1056 -113174.7274 1102.7863 2.3986 0.0000 35145.3342 -52981.2262 307.9216 -88126.5603 -52800.7350 308.1788 -12178.6476 -72.9761 456528.0991 27.5407 29.3970 SMD 2342800 -25.055 -2.60951 -18.6486 0 -0 41.5914 PRESSURE: 2342800 -11151.1 -227.866 -128.708 -227.866 -11133.6 43.8374 -125.098 52.9251 -12754.6 GPRESSURE: 2342800 921.105 -292.259 -13.7148 -119.131 1071.78 128.248 -242.738 -75.0177 -670.698 PRESSAVG: 2342800 536.918 -115.267 -31.7412 -115.267 397.924 177.351 -21.3396 186.986 -1026.07 GPRESSAVG: 2342800 546.996 -104.183 -19.9344 -108.114 394.743 172.699 -32.7009 176.411 -1035.09 ENERGY: 2342800 6359.3278 12200.6723 5057.0548 256.9667 -113501.0803 1350.4099 1.9344 0.0000 35410.2530 -52864.4613 310.2426 -88274.7143 -52680.7227 308.7866 -11679.7623 440.7296 455728.8237 -30.4090 -31.1175 SMD 2342900 -24.3792 -2.59066 -18.7101 0 -0 45.7933 PRESSURE: 2342900 -11217.8 -233.084 8.55247 -233.084 -11791.4 282.429 3.51011 285.959 -13125 GPRESSURE: 2342900 1147.83 -21.5222 -31.3337 -56.009 625.885 148.967 -62.5156 277.729 -928.214 PRESSAVG: 2342900 623.891 20.6742 104.589 20.6742 554.533 47.4857 104.52 55.6408 -1156.57 GPRESSAVG: 2342900 621.731 20.4875 112.502 10.3122 552.773 53.1734 92.8497 62.3183 -1151.95 ENERGY: 2342900 6378.2229 12176.4324 5058.8471 261.7596 -113506.1195 1562.0470 2.2258 0.0000 35303.9940 -52762.5908 309.3116 -88066.5848 -52575.0153 309.8629 -12044.7461 281.8346 454888.7739 7.2858 7.5172 SMD 2343000 -23.8394 -2.49209 -17.9391 0 0 -7.84133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2343000 -12173.7 -301.583 2.32184 -301.583 -11819.7 320.82 2.37167 336.11 -13331.3 GPRESSURE: 2343000 531.696 -98.5822 -102.063 -220.177 641.936 259.367 -179.423 261.083 -1015.52 PRESSAVG: 2343000 615.141 -164.251 139.878 -164.251 539.638 94.9933 144.373 105.273 -1143.27 GPRESSAVG: 2343000 604.994 -166.656 127.437 -157.957 545.924 95.9311 151.568 98.5119 -1141.76 TIMING: 2343000 CPU: 54508.8, 0.0232484/step Wall: 54508.8, 0.0232484/step, 23.6165 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2343000 6474.5436 12345.8082 4973.9392 252.7466 -113426.9175 1422.4270 2.2238 0.0000 35172.1264 -52783.1027 308.1563 -87955.2291 -52604.2032 309.6695 -12441.5834 52.7043 456868.2693 3.8360 3.0526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2343000 WRITING COORDINATES TO DCD FILE AT STEP 2343000 WRITING COORDINATES TO RESTART FILE AT STEP 2343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2343000 FINISHED WRITING RESTART VELOCITIES SMD 2343100 -24.4211 -2.90048 -17.461 0 0 -41.1312 PRESSURE: 2343100 -11692.6 39.8086 345.067 39.8086 -11745.7 2.03072 338.528 20.4269 -13197.3 GPRESSURE: 2343100 616.185 85.7006 159.198 94.9865 237.123 32.3478 153.63 312.944 -1199.75 PRESSAVG: 2343100 606.938 -134.883 71.9704 -134.883 395.201 219.203 68.5459 235.889 -1062.92 GPRESSAVG: 2343100 605.411 -132.837 68.0372 -140.488 384.769 221.811 68.2896 229.144 -1062.69 ENERGY: 2343100 6438.8902 12272.7476 5078.9526 240.6056 -113036.2050 1148.8233 1.7793 0.0000 35195.0660 -52659.3404 308.3573 -87854.4063 -52472.1822 309.6874 -12211.8827 -115.4818 456339.0654 -20.2585 -24.1699 SMD 2343200 -24.9649 -3.66269 -17.2727 0 0 -54.2852 PRESSURE: 2343200 -11816.4 162.342 593.985 162.342 -11958.6 -1.16424 590.634 12.8986 -13249.9 GPRESSURE: 2343200 417.464 8.07684 98.5055 -88.8832 173.619 128.727 350.165 159.787 -1388.6 PRESSAVG: 2343200 641.457 -2.60373 168.012 -2.60373 428.223 113.479 159.691 128.366 -1055.7 GPRESSAVG: 2343200 646.439 -4.87531 184.632 0.734375 429.82 107.112 151.552 136.147 -1062.74 ENERGY: 2343200 6386.2151 12192.3783 5044.0938 255.4520 -113029.6566 1097.0801 0.6796 0.0000 35340.5103 -52713.2474 309.6316 -88053.7577 -52527.3565 310.1276 -12341.6286 -265.8379 456689.2111 4.6619 4.5067 SMD 2343300 -25.5791 -3.97357 -17.0051 0 0 -72.9469 PRESSURE: 2343300 -11076.2 186.174 187.981 186.174 -11075.7 303.059 195.123 322.521 -13572.1 GPRESSURE: 2343300 961.795 212.622 -89.9972 -175.05 748.747 154.573 1.81326 61.6054 -1365.22 PRESSAVG: 2343300 557.038 6.57482 171.253 6.57482 568.528 70.7505 172.807 84.9582 -1170.32 GPRESSAVG: 2343300 552.711 9.58113 154.216 14.5661 566.987 76.1374 197.236 80.769 -1161.97 ENERGY: 2343300 6395.4136 12181.0254 5072.4628 242.1823 -113500.6757 1511.3419 1.2803 0.0000 35288.5013 -52808.4680 309.1759 -88096.9693 -52627.3831 309.2426 -11908.0019 115.1066 456971.9927 -14.9166 -14.0902 SMD 2343400 -25.9665 -3.65344 -16.9366 0 0 -77.7739 PRESSURE: 2343400 -11398 35.7085 162.243 35.7085 -11196 -129.548 174.911 -115.636 -12834 GPRESSURE: 2343400 496.716 -98.1117 -11.7163 -123.064 836.592 -32.0408 -117.853 -234.695 -792.617 PRESSAVG: 2343400 608.626 -72.1686 99.3537 -72.1686 618.861 52.3463 110.15 70.8987 -1218.22 GPRESSAVG: 2343400 613.557 -76.7466 104.785 -79.4273 624.96 53.7653 102.258 75.7825 -1226.39 ENERGY: 2343400 6333.9023 12223.8771 5052.1904 234.4441 -113244.5266 1195.6739 1.2583 0.0000 35438.0435 -52765.1371 310.4861 -88203.1805 -52580.8135 310.1615 -11809.3246 180.2303 456458.0671 3.0884 4.0434 SMD 2343500 -25.7479 -3.03095 -16.9339 0 0 -78.0317 PRESSURE: 2343500 -11636.4 -142.471 104.793 -142.471 -11559.7 -207.578 121.147 -196.216 -12863.4 GPRESSURE: 2343500 645.544 -237.568 -47.955 -90.7358 493.593 -48.1151 87.1235 -25.716 -952.247 PRESSAVG: 2343500 573.499 -55.3646 73.9398 -55.3646 406.14 22.7877 95.9311 31.5752 -1052.15 GPRESSAVG: 2343500 584.378 -53.4736 79.5774 -51.2621 404.76 20.6426 91.2854 29.8196 -1046.36 ENERGY: 2343500 6342.9894 12304.8299 5038.0051 252.8210 -113193.5193 1099.7391 1.2754 0.0000 35234.5893 -52919.2701 308.7036 -88153.8594 -52730.6955 309.3555 -12019.8499 62.2967 455466.7447 -24.1711 -19.0746 SMD 2343600 -24.9215 -2.51202 -17.2377 0 0 -56.9957 PRESSURE: 2343600 -11897.9 242.262 198.367 242.262 -12063.1 -21.6005 206.265 -17.8524 -13698.5 GPRESSURE: 2343600 562.373 334.105 69.8889 166.949 399.624 176.203 229.422 293.888 -1617.43 PRESSAVG: 2343600 693.869 -64.3413 65.0862 -64.3413 461.483 89.114 76.3721 92.5052 -1098.7 GPRESSAVG: 2343600 690.446 -49.8082 66.8314 -69.497 461.175 91.8764 75.6835 85.9248 -1094.14 ENERGY: 2343600 6453.2062 12202.1992 5051.3801 230.6726 -113223.2955 1165.3027 0.7647 0.0000 35305.3885 -52814.3814 309.3239 -88119.7699 -52634.4472 309.5182 -12553.1543 -218.4782 455946.1627 18.8848 19.1589 SMD 2343700 -24.1612 -2.01079 -17.5539 0 0 -35.0944 PRESSURE: 2343700 -11888.2 40.5901 336.903 40.5901 -12049 -149.91 336.132 -143.56 -12835.5 GPRESSURE: 2343700 636.25 64.4013 235.457 111.335 571.583 22.6732 204.213 80.896 -802.925 PRESSAVG: 2343700 752.382 -1.15507 106.909 -1.15507 364.654 -30.4457 112.091 -26.9008 -1151.9 GPRESSAVG: 2343700 753.241 -13.5326 105.646 -0.106368 365.32 -32.3424 115.172 -19.2938 -1156.71 ENERGY: 2343700 6464.2347 12173.4715 5013.2090 239.0681 -113253.3048 1164.7938 1.4516 0.0000 35279.6327 -52917.4435 309.0982 -88197.0762 -52737.5463 310.4436 -12257.5583 134.9690 455537.6979 -11.6212 -12.7167 SMD 2343800 -23.966 -2.20052 -18.0423 0 0 -1.23279 PRESSURE: 2343800 -11522.6 -211.92 -121.088 -211.92 -11859.2 -213.812 -128.668 -208.409 -12335.8 GPRESSURE: 2343800 631.768 -226.008 -135.914 -32.2177 726.244 -147.127 88.4959 -142.491 -350.595 PRESSAVG: 2343800 635.374 -57.5989 76.8121 -57.5989 450.657 -56.7319 74.4181 -51.927 -1109.51 GPRESSAVG: 2343800 623.381 -64.3945 69.3495 -43.5649 442.687 -63.8176 72.2133 -52.9507 -1105.09 ENERGY: 2343800 6325.3732 12233.7908 5025.7608 235.8319 -113391.6972 1341.7380 0.9155 0.0000 35208.3345 -53019.9524 308.4735 -88228.2869 -52833.7062 308.9863 -11905.8689 335.8059 455433.6909 -7.8273 -13.0082 SMD 2343900 -24.4705 -2.74888 -18.9214 0 -0 59.7808 PRESSURE: 2343900 -11751 -189.667 -358.59 -189.667 -11926.1 -414.633 -372.108 -408.824 -13136.2 GPRESSURE: 2343900 345.886 -116.921 -155.219 -67.9239 503.656 -261.747 -120.652 -286.367 -1035.52 PRESSAVG: 2343900 732.076 41.7628 -98.0837 41.7628 367.764 51.1647 -110.003 56.8719 -1092.07 GPRESSAVG: 2343900 735.851 50.3278 -99.5081 27.9385 376.042 57.5247 -98.2377 52.7693 -1101.85 ENERGY: 2343900 6369.4812 12186.2159 5109.8232 246.9615 -113287.1213 1183.0016 0.5909 0.0000 35186.7891 -53004.2580 308.2848 -88191.0470 -52813.6764 308.8103 -12271.0687 -61.9943 456135.8514 2.5901 3.3481 SMD 2344000 -24.6794 -3.14369 -19.5976 0 -0 106.695 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2344000 -10580.2 60.208 267.4 60.208 -11757.7 79.6931 255.359 85.4621 -13670.4 GPRESSURE: 2344000 902.013 155.732 292.33 -109.974 247.145 192.16 357.761 104.613 -1450.33 PRESSAVG: 2344000 814.959 52.805 -87.4287 52.805 364.082 -38.5276 -101.693 -32.3809 -1155.87 GPRESSAVG: 2344000 813.136 41.2536 -79.4477 45.7743 363.076 -40.5895 -111.511 -21.2863 -1154.37 TIMING: 2344000 CPU: 54531.8, 0.0230764/step Wall: 54531.8, 0.0230764/step, 23.4354 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2344000 6318.3807 12379.8479 5103.2236 238.4956 -113254.1110 1040.3312 0.2524 0.0000 35262.8621 -52910.7175 308.9513 -88173.5796 -52721.6551 309.0864 -12002.7668 -100.3895 456917.9605 7.7220 7.2802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2344000 WRITING COORDINATES TO DCD FILE AT STEP 2344000 WRITING COORDINATES TO RESTART FILE AT STEP 2344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2344000 FINISHED WRITING RESTART VELOCITIES SMD 2344100 -24.8352 -2.97059 -19.9419 0 -0 130.543 PRESSURE: 2344100 -10947.9 -278.345 -118.362 -278.345 -12390.7 -52.1685 -123.548 -46.4391 -13711.6 GPRESSURE: 2344100 681.937 -204.103 -41.4629 -49.6434 -13.9684 -23.0371 -43.6488 57.1438 -1498.71 PRESSAVG: 2344100 784.112 52.6344 -15.5912 52.6344 434.011 -32.6732 -25.9625 -25.53 -1216.79 GPRESSAVG: 2344100 783.765 59.5729 -19.8147 67.3058 439.287 -33.2745 -35.7977 -35.4655 -1216.19 ENERGY: 2344100 6377.2282 12264.8087 5082.9585 240.9001 -113222.6904 949.5418 0.5965 0.0000 35392.4726 -52914.1841 310.0868 -88306.6567 -52722.7436 309.1117 -12350.0340 -276.9155 456617.7242 0.4461 2.2874 SMD 2344200 -24.49 -3.04275 -19.5291 0 -0 101.796 PRESSURE: 2344200 -11365.8 -31.7092 0.778969 -31.7092 -11930.1 -273.881 -3.78109 -255.528 -13628.5 GPRESSURE: 2344200 924.23 -73.5892 83.7957 -150.388 719.261 -98.55 205.354 -237.552 -1074.98 PRESSAVG: 2344200 804.606 -47.8728 -181.072 -47.8728 366.789 -7.43586 -185.867 2.66278 -1273.63 GPRESSAVG: 2344200 820.365 -45.1918 -178.268 -48.86 368.216 -3.28522 -169.646 12.2404 -1274.66 ENERGY: 2344200 6353.6028 12222.9966 5063.6313 281.8212 -113822.1659 1478.3759 1.6626 0.0000 35429.6588 -52990.4168 310.4126 -88420.0756 -52801.7145 309.7931 -12308.0960 189.5046 456005.0398 -34.0777 -28.6938 LDB: ============= START OF LOAD BALANCING ============== 54581.8 LDB: ============== END OF LOAD BALANCING =============== 54581.8 SMD 2344300 -24.3356 -2.91932 -18.9287 0 -0 60.0099 PRESSURE: 2344300 -11569.1 101.863 -312.294 101.863 -12076.8 239.378 -316.894 259.771 -13830.6 GPRESSURE: 2344300 713.819 2.92494 -244.66 -85.9786 504.783 120.149 -67.3003 303.276 -1345.47 PRESSAVG: 2344300 745.494 59.2053 -88.4627 59.2053 569.936 -70.6768 -92.2117 -53.5729 -1179.04 GPRESSAVG: 2344300 739.064 57.0878 -88.9456 49.8834 556.791 -73.6648 -91.232 -62.4124 -1168.15 ENERGY: 2344300 6413.3205 12386.1210 5033.8816 276.0414 -113404.8287 1165.9054 1.0264 0.0000 35143.0065 -52985.5259 307.9012 -88128.5324 -52799.1173 309.7803 -12492.1686 -42.2877 456681.5475 45.4639 42.5692 LDB: ============= START OF LOAD BALANCING ============== 54584.1 LDB: TIME 54584.1 LOAD: AVG 1.5569 MAX 1.60224 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27353 LDB: TIME 54584.1 LOAD: AVG 1.5569 MAX 1.60224 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27353 LDB: ============== END OF LOAD BALANCING =============== 54584.1 SMD 2344400 -23.9905 -2.77756 -18.7526 0 -0 47.7017 PRESSURE: 2344400 -11809.6 -28.5536 -186.788 -28.5536 -12379.3 89.8437 -187.707 109.679 -13280 GPRESSURE: 2344400 780.91 -99.0303 -80.8666 -75.9213 340.532 107.87 -182.474 335.253 -1132.88 PRESSAVG: 2344400 730.145 -8.74066 -10.3999 -8.74066 386.63 -76.3526 -16.2854 -54.3588 -1190.23 GPRESSAVG: 2344400 721.637 -8.3339 -14.5294 -8.90777 392.501 -73.4263 -8.12881 -43.4539 -1197.97 ENERGY: 2344400 6441.2522 12315.1681 5051.4789 239.2558 -113420.3677 1266.7904 1.9412 0.0000 35082.6063 -53021.8747 307.3720 -88104.4811 -52839.9608 308.4558 -12489.6376 -3.8132 456762.3969 -24.4844 -27.9453 SMD 2344500 -24.212 -2.60314 -18.0242 0 0 -2.97712 PRESSURE: 2344500 -11276.6 17.5048 -129.092 17.5048 -11622.7 -96.9914 -127.382 -75.9646 -13214.4 GPRESSURE: 2344500 989.48 -90.2464 -317.473 -86.1778 612.765 214.124 -70.1434 95.4131 -1310.47 PRESSAVG: 2344500 847.309 32.8596 7.90753 32.8596 415.323 -23.1836 10.3708 -4.87115 -1216.75 GPRESSAVG: 2344500 848.685 29.4845 14.8044 39.276 412.881 -24.8173 -13.1647 -7.22445 -1222.49 ENERGY: 2344500 6388.8189 12278.0817 5023.1149 255.2679 -113517.9528 1382.7962 2.0654 0.0000 35131.3180 -53056.4898 307.7988 -88187.8079 -52874.0545 308.9375 -12037.8925 97.2571 456345.4657 15.2941 13.0243 SMD 2344600 -24.7524 -2.5254 -17.8097 0 0 -17.9445 PRESSURE: 2344600 -11285.6 56.171 -301.28 56.171 -11942.1 -99.0075 -294.714 -83.3884 -13847.1 GPRESSURE: 2344600 322.841 87.1085 -316.98 168.082 35.4149 172.417 -136.185 172.261 -1831.92 PRESSAVG: 2344600 857.038 -11.0939 -79.7759 -11.0939 378.621 129.64 -77.5339 148.401 -1263.39 GPRESSAVG: 2344600 853.082 -6.75526 -84.3845 -17.8897 377.881 129.405 -60.711 145.584 -1256.12 ENERGY: 2344600 6367.0978 12274.1476 4985.4155 241.0868 -113169.1629 906.0420 3.2237 0.0000 35338.5768 -53053.5727 309.6146 -88392.1495 -52864.5066 309.2472 -12358.2389 -491.2198 456263.8647 -9.2438 -8.3849 SMD 2344700 -24.9597 -2.79724 -17.5919 0 0 -33.1476 PRESSURE: 2344700 -10717.2 -88.8825 -14.3811 -88.8825 -11318.2 -50.517 -9.69639 -36.408 -13256.3 GPRESSURE: 2344700 906.327 -39.3696 -17.0633 -18.5984 543.295 197.44 29.7823 209.404 -1240.6 PRESSAVG: 2344700 891.049 144.587 4.64165 144.587 354.254 110.574 8.89523 125.641 -1259.07 GPRESSAVG: 2344700 896.374 146.259 15.4386 148.902 354.171 108.136 3.9534 121.102 -1258.84 ENERGY: 2344700 6332.8993 12343.2725 5030.5963 242.9748 -113210.2221 1179.9809 1.9048 0.0000 34985.9398 -53092.6538 306.5250 -88078.5936 -52904.4679 308.3888 -11763.8899 69.6751 455849.2389 -4.5899 -2.7639 SMD 2344800 -25.3187 -2.75077 -17.6367 0 0 -30.1065 PRESSURE: 2344800 -10804.5 260.91 134.138 260.91 -11862.2 -141.257 150.493 -140.266 -13574 GPRESSURE: 2344800 850.149 232.834 93.5471 110.108 380.87 60.5967 169.052 65.7037 -1223.82 PRESSAVG: 2344800 811.279 36.5118 54.7973 36.5118 404.652 -41.0646 66.1562 -36.4255 -1244.63 GPRESSAVG: 2344800 812.629 26.7168 50.6015 33.5645 413.83 -35.9324 56.8773 -32.1794 -1238.89 ENERGY: 2344800 6369.3870 12123.6102 5003.7444 244.3032 -113556.5761 1375.4507 1.0478 0.0000 35372.5603 -53066.4726 309.9124 -88439.0329 -52883.5211 308.8903 -12080.2458 2.3990 455500.2753 -9.5659 -4.1426 SMD 2344900 -24.887 -3.05468 -17.6537 0 0 -28.9961 PRESSURE: 2344900 -12055 -62.5935 -80.491 -62.5935 -12029.6 84.6472 -69.3669 96.3767 -13642.1 GPRESSURE: 2344900 14.5844 -105.678 -155.365 -83.5492 157.163 9.28637 -107.052 -74.7074 -1358.22 PRESSAVG: 2344900 837.858 10.9241 28.059 10.9241 425.986 114.336 38.5721 120.219 -1198.61 GPRESSAVG: 2344900 831.824 14.4573 23.1356 7.92699 422.694 105.851 41.7607 118.759 -1199.12 ENERGY: 2344900 6416.6173 12196.1067 5065.8381 256.9985 -113394.3227 1185.1832 1.1778 0.0000 35340.8419 -52931.5592 309.6345 -88272.4010 -52744.8179 309.1748 -12575.5424 -395.4926 455723.0242 21.7444 18.4676 SMD 2345000 -24.2241 -3.16254 -17.6111 0 0 -32.0196 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2345000 -11087.9 -11.5035 10.736 -11.5035 -11834.4 54.6969 22.2765 66.1228 -13311.8 GPRESSURE: 2345000 1256.8 210.875 222.884 -13.3188 766.33 22.572 292.113 1.0102 -472.827 PRESSAVG: 2345000 742.747 -64.5252 72.4709 -64.5252 458.869 84.5145 84.7052 96.1743 -1170.56 GPRESSAVG: 2345000 757.249 -61.6584 80.0307 -55.0132 453.655 86.8383 85.0701 82.1403 -1176.62 TIMING: 2345000 CPU: 54556, 0.0241981/step Wall: 54556, 0.0241981/step, 24.5678 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2345000 6392.0243 12294.5512 5024.3366 244.0593 -113801.0442 1438.3792 1.5595 0.0000 35380.1835 -53025.9505 309.9792 -88406.1340 -52835.4862 309.5558 -12078.0389 516.7692 455110.5431 10.3534 11.4273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2345000 WRITING COORDINATES TO DCD FILE AT STEP 2345000 WRITING COORDINATES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART VELOCITIES SMD 2345100 -23.7938 -3.23259 -17.4728 0 0 -41.7041 PRESSURE: 2345100 -11932.5 163.321 237.56 163.321 -12708.6 325.863 255.759 339.316 -14267.4 GPRESSURE: 2345100 190.557 57.1658 242.836 47.8156 -134.177 170.388 272.219 130.689 -1669.76 PRESSAVG: 2345100 840.342 93.5495 52.1983 93.5495 414.378 4.41668 61.1636 18.0251 -1257.01 GPRESSAVG: 2345100 828.647 91.8334 47.4903 87.658 424.568 12.8829 60.5441 29.1306 -1258.33 ENERGY: 2345100 6493.1241 12400.5424 5063.3991 247.6669 -113334.9362 955.4954 2.2767 0.0000 35091.9014 -53080.5301 307.4534 -88172.4315 -52894.6508 309.3495 -12969.4892 -537.7931 456580.6129 -0.7624 -1.7048 SMD 2345200 -24.0825 -2.88129 -17.3582 0 0 -49.7297 PRESSURE: 2345200 -11428.8 166.867 -15.8376 166.867 -11978.2 157.76 0.559214 180.431 -12979 GPRESSURE: 2345200 578.133 128.641 -50.3695 155.628 244.439 179.759 0.520087 92.209 -974.224 PRESSAVG: 2345200 793.93 94.2638 53.8537 94.2638 416.505 92.6423 70.523 109.331 -1194.09 GPRESSAVG: 2345200 789.851 87.5105 53.2647 95.1768 404.912 85.8713 58.1967 116.922 -1195.88 ENERGY: 2345200 6353.9701 12280.4308 5001.6505 259.1876 -113444.3750 1215.4704 2.2513 0.0000 35188.7318 -53142.6825 308.3018 -88331.4143 -52956.8306 308.9773 -12128.6574 -50.5504 455827.1628 5.4482 -0.3717 SMD 2345300 -24.2751 -2.7799 -17.5147 0 0 -38.9289 PRESSURE: 2345300 -11664.6 -90.1941 120.654 -90.1941 -11841.8 18.8838 131.751 35.2149 -13062.7 GPRESSURE: 2345300 572.307 -103.343 148.849 -57.4577 264.257 181.914 257.924 -127.295 -1175.41 PRESSAVG: 2345300 709.552 40.0083 53.0263 40.0083 384.332 112.542 65.2695 132.756 -1076.98 GPRESSAVG: 2345300 717.444 43.8996 47.6631 43.8648 384.959 120.684 74.2048 123.292 -1084.04 ENERGY: 2345300 6447.9270 12217.0372 4988.5862 243.0209 -113178.3197 1010.3030 0.8378 0.0000 35223.7568 -53046.8510 308.6087 -88270.6078 -52856.3965 309.7038 -12189.6910 -112.9501 455772.8649 5.6341 6.1217 SMD 2345400 -24.9799 -2.44909 -17.9439 0 0 -9.17905 PRESSURE: 2345400 -11789.5 397.353 -80.3687 397.353 -12200.1 -11.4492 -65.3185 5.28618 -13445.4 GPRESSURE: 2345400 572.855 290.467 -113.985 208.68 -33.546 -191.68 65.1597 -84.8218 -1393.39 PRESSAVG: 2345400 729.576 -5.09646 62.5167 -5.09646 287.424 85.9773 73.5339 106.966 -1123.78 GPRESSAVG: 2345400 723.965 10.9883 67.736 -10.0226 290.945 73.4392 76.8793 110.044 -1110.9 ENERGY: 2345400 6399.3034 12270.9519 5070.7466 273.5918 -113182.3806 1032.6747 1.3076 0.0000 35024.4914 -53109.3132 306.8628 -88133.8046 -52930.1310 308.0608 -12478.3284 -284.6942 456258.4882 -35.5923 -31.9957 SMD 2345500 -25.7912 -2.06297 -18.2462 0 -0 11.7576 PRESSURE: 2345500 -10823 305.226 91.0263 305.226 -11641.1 -6.40611 158.058 -18.9048 -12819.6 GPRESSURE: 2345500 1269.89 105.071 165.288 32.6513 678.974 -63.542 147.001 58.3118 -816.926 PRESSAVG: 2345500 764.763 92.7986 80.7758 92.7986 369.347 -17.3936 110.233 -10.735 -1167.45 GPRESSAVG: 2345500 761.841 94.5325 79.5736 95.6826 370.04 -13.0717 114.713 -7.29805 -1169.47 ENERGY: 2345500 6270.0134 12216.4561 5065.3167 237.0749 -113429.6813 1416.5355 1.3224 0.0000 35166.9591 -53056.0032 308.1110 -88222.9623 -52867.9853 308.4732 -11761.2453 377.3131 454382.6665 -11.1126 -12.5296 SMD 2345600 -25.0754 -2.48004 -18.7023 0 -0 43.3743 PRESSURE: 2345600 -11685.9 1.55352 102.323 1.55352 -12070.1 486.135 115.057 497.505 -13599.4 GPRESSURE: 2345600 486.958 25.7582 -47.7007 -206.317 282.602 161.029 -59.2453 109.056 -1378.71 PRESSAVG: 2345600 770.188 31.0374 103.239 31.0374 437.916 21.684 121.239 29.8164 -1182.04 GPRESSAVG: 2345600 774.122 21.2352 93.5138 31.4846 431.77 23.3017 123.328 32.5446 -1180.96 ENERGY: 2345600 6350.3941 12343.6383 5034.8458 265.2952 -113239.7611 1005.5569 0.6239 0.0000 35195.7475 -53043.6593 308.3633 -88239.4068 -52863.2017 309.1576 -12451.8086 -203.0493 455605.6627 8.6884 8.3114 SMD 2345700 -24.8781 -2.51442 -18.923 0 -0 58.6378 PRESSURE: 2345700 -11003.7 296.287 529.638 296.287 -11637.9 393.525 541.085 401.376 -13126.7 GPRESSURE: 2345700 1040.48 130.211 508.137 92.2197 737.59 305.071 351.8 138.622 -553.676 PRESSAVG: 2345700 686.448 159.768 188.293 159.768 475.741 167.809 201.975 179.566 -1132.36 GPRESSAVG: 2345700 690.346 158.278 197.166 160.03 480.296 167.165 195.888 176.497 -1133.03 ENERGY: 2345700 6256.8760 12333.3193 4988.4159 253.9110 -113315.8471 1158.8129 0.4530 0.0000 35260.7521 -53063.3070 308.9328 -88324.0591 -52874.8345 308.9914 -11922.7562 408.1323 454992.4051 9.9428 12.5380 SMD 2345800 -24.4544 -2.59558 -18.9179 0 -0 58.217 PRESSURE: 2345800 -10715.7 131.464 128.038 131.464 -11136.6 256.321 135.82 272.277 -13195.5 GPRESSURE: 2345800 1250.76 96.8222 209.51 -38.524 870.534 197.623 115.263 272.814 -820.389 PRESSAVG: 2345800 698.011 98.5365 139.859 98.5365 475.574 114.033 148.42 127.869 -1194.5 GPRESSAVG: 2345800 690.592 98.8612 145.105 98.2894 476.074 118.179 155.044 119.838 -1195.51 ENERGY: 2345800 6314.7566 12301.4406 5028.1488 245.8109 -113293.4328 1155.1673 0.8346 0.0000 35072.5593 -53174.7146 307.2840 -88247.2739 -52990.2480 309.5058 -11682.6063 433.6345 454654.7366 -6.9701 -9.6134 SMD 2345900 -24.1794 -2.68711 -18.6775 0 -0 41.4455 PRESSURE: 2345900 -11808.9 539.094 188.156 539.094 -12404.1 60.6715 212.842 74.7483 -13961.7 GPRESSURE: 2345900 405.723 533.21 30.807 469.48 -271.844 58.9359 213.91 -182.888 -1548.21 PRESSAVG: 2345900 727.4 132.515 185.918 132.515 413.362 -13.2126 201.765 1.7331 -1090.81 GPRESSAVG: 2345900 735.2 135.205 186.338 131.284 406.163 -16.1111 190.777 5.23496 -1095.79 ENERGY: 2345900 6328.0460 12303.0360 5035.8730 261.9992 -113159.9789 1023.0635 1.8126 0.0000 35124.1016 -53082.0470 307.7355 -88206.1486 -52898.5175 308.5190 -12724.8921 -471.4422 455435.8110 16.6493 15.1903 SMD 2346000 -24.0425 -2.58441 -18.4625 0 -0 26.4364 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2346000 -10803.5 496.991 -17.2975 496.991 -11466.7 8.3036 -1.50385 22.9679 -12821.7 GPRESSURE: 2346000 1087.65 332.449 -94.7292 187.395 589.625 18.8588 150.986 135.532 -900.663 PRESSAVG: 2346000 770.398 145.715 151.117 145.715 429.205 59.1079 169.355 72.332 -1202.91 GPRESSAVG: 2346000 766.919 139.567 144.217 141.077 435.835 62.2665 186.729 82.2402 -1203.46 TIMING: 2346000 CPU: 54579.1, 0.0230427/step Wall: 54579.1, 0.0230427/step, 23.3884 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2346000 6255.0339 12449.6235 5013.4017 262.0358 -113418.1748 1222.8741 1.3857 0.0000 35193.7372 -53020.0829 308.3456 -88213.8201 -52829.0724 309.0202 -11697.3095 258.8692 455090.9076 -1.1009 -0.2362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2346000 WRITING COORDINATES TO DCD FILE AT STEP 2346000 WRITING COORDINATES TO RESTART FILE AT STEP 2346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2346000 FINISHED WRITING RESTART VELOCITIES SMD 2346100 -24.2905 -2.64146 -18.4067 0 -0 22.4915 PRESSURE: 2346100 -11409.7 405.225 250.509 405.225 -12015.8 214.695 256.382 222.787 -13829 GPRESSURE: 2346100 313.583 151.941 69.8925 274.6 64.7719 306.425 299.734 121.37 -1905.87 PRESSAVG: 2346100 664.284 106.892 116.929 106.892 497.406 61.6649 125.542 74.7968 -1151.89 GPRESSAVG: 2346100 659.768 111.002 112.86 104.63 498.73 58.1811 130.434 64.9816 -1149.25 ENERGY: 2346100 6446.3204 12312.3662 5051.5888 253.7800 -113537.3631 1097.6644 1.2358 0.0000 35306.2235 -53068.1839 309.3312 -88374.4074 -52887.0086 309.8665 -12418.1253 -509.1716 454925.7905 3.2656 3.0813 SMD 2346200 -24.4332 -2.66251 -18.1278 0 -0 3.04072 PRESSURE: 2346200 -10853.4 300.508 203.679 300.508 -11644.8 -12.7021 208.341 -1.32191 -13289.4 GPRESSURE: 2346200 1102.14 275.778 86.8248 -24.8814 522.566 -67.3274 237.678 19.2718 -1283.27 PRESSAVG: 2346200 816.338 62.7691 125.563 62.7691 430.614 68.5917 132 78.4851 -1251.35 GPRESSAVG: 2346200 829.566 66.5938 144.752 69.1453 439.162 65.6962 112.401 71.4673 -1250.88 ENERGY: 2346200 6275.1145 12376.7277 5063.2438 253.1051 -113527.5683 1328.6147 1.0515 0.0000 35091.0738 -53138.6373 307.4462 -88229.7111 -52949.4240 308.9509 -11929.2086 113.8140 454735.7432 -1.4673 5.9500 SMD 2346300 -24.8519 -2.68016 -17.9445 0 0 -9.76163 PRESSURE: 2346300 -11303.6 670.135 -12.6909 670.135 -12022.5 -60.8137 -14.5476 -59.4414 -13186.3 GPRESSURE: 2346300 927.555 412.253 -47.429 255.789 439.082 -166.475 134.004 65.0762 -1076.24 PRESSAVG: 2346300 763.68 109.116 6.24583 109.116 435.189 13.5828 7.42333 21.8009 -1150.08 GPRESSAVG: 2346300 764.407 108.352 -2.06954 101.96 431.046 19.9156 14.0827 26.5926 -1152.05 ENERGY: 2346300 6382.9334 12255.4945 5089.0182 250.5707 -113498.7415 1218.3988 0.9520 0.0000 35191.7487 -53109.6252 308.3282 -88301.3739 -52925.7058 308.7690 -12170.7881 96.7992 453995.4861 16.2627 14.4693 SMD 2346400 -25.4775 -2.68433 -18.1523 0 -0 4.60686 PRESSURE: 2346400 -11603.3 299.563 8.44506 299.563 -12124.5 13.9145 17.9906 18.8642 -13731.7 GPRESSURE: 2346400 660.708 60.5628 1.20956 5.58858 259.423 83.3236 48.9446 -12.8184 -1506.31 PRESSAVG: 2346400 737.886 183.769 24.4959 183.769 498.939 9.96776 30.001 13.5799 -1289.58 GPRESSAVG: 2346400 729.557 188.46 23.3668 189.231 506.777 12.9707 30.4538 14.3592 -1293.68 ENERGY: 2346400 6367.8166 12292.8143 5035.2604 272.8506 -113627.0614 1428.1321 1.0374 0.0000 35154.2934 -53074.8567 308.0001 -88229.1501 -52887.0218 309.5614 -12486.4826 -195.3927 454742.9283 -17.5865 -19.1151 SMD 2346500 -25.6856 -2.66897 -18.3518 0 -0 18.3993 PRESSURE: 2346500 -11279.6 78.0092 162.021 78.0092 -11816.9 384.279 174.458 392.436 -13743.7 GPRESSURE: 2346500 1056.91 118.528 150.565 -123.782 767.208 309.126 170.912 218.844 -1366.8 PRESSAVG: 2346500 864.739 69.5738 35.0455 69.5738 548.903 58.6182 60.7374 62.504 -1484.55 GPRESSAVG: 2346500 872.002 68.7598 36.4567 68.8104 540.569 41.31 54.2135 63.5705 -1484.06 ENERGY: 2346500 6401.6259 12216.9261 5038.3906 230.5676 -113610.7950 1253.0885 1.7489 0.0000 35355.8022 -53112.6452 309.7655 -88468.4474 -52935.5146 308.9347 -12280.0880 152.4421 454117.8240 -23.6354 -23.8304 SMD 2346600 -25.2729 -2.76962 -18.2896 0 -0 14.0048 PRESSURE: 2346600 -10955.3 275.047 296.28 275.047 -12067.7 -23.0349 307.61 -19.8199 -13601 GPRESSURE: 2346600 804.816 205.883 248.741 86.8843 451.791 48.5512 307.54 -138.527 -1440.58 PRESSAVG: 2346600 945.667 96.9313 52.3567 96.9313 444.431 43.2914 66.3319 48.0285 -1384.72 GPRESSAVG: 2346600 941.533 95.8587 58.2738 97.2497 443.831 58.6806 72.5677 43.7889 -1383.84 ENERGY: 2346600 6296.7632 12365.5515 5036.1953 262.0696 -113471.5670 1139.7383 1.1660 0.0000 35241.8114 -53128.2716 308.7668 -88370.0830 -52940.3838 309.9006 -12207.9942 -61.3251 455623.3266 1.7916 0.5073 SMD 2346700 -25.2191 -3.15028 -17.8908 0 0 -13.7711 PRESSURE: 2346700 -11146.9 93.0637 680.21 93.0637 -12206.4 -139.609 693.209 -139.735 -13676.3 GPRESSURE: 2346700 696.091 -16.9673 334.743 -96.9462 331.787 -188.454 243.863 -120.058 -1244.14 PRESSAVG: 2346700 921.316 40.8976 70.0388 40.8976 468.955 45.5896 82.0878 48.5041 -1393.16 GPRESSAVG: 2346700 914.293 44.573 53.7217 44.8156 469.94 45.408 82.382 53.834 -1391.63 ENERGY: 2346700 6420.9974 12287.4456 5041.6057 259.4963 -113355.6266 1174.8204 1.3256 0.0000 34996.4190 -53173.5166 306.6169 -88169.9356 -52990.2016 308.3070 -12343.1916 -72.0859 455727.6248 -0.9632 -2.4672 SMD 2346800 -25.181 -2.75629 -16.8583 0 0 -85.5767 PRESSURE: 2346800 -11125.3 21.3788 308.385 21.3788 -11633.1 32.994 317.566 26.2757 -14169.5 GPRESSURE: 2346800 863.513 29.7501 298.872 83.5841 489.536 -131.591 250.187 -151.55 -1726.79 PRESSAVG: 2346800 851.974 171.456 132.163 171.456 519.456 7.08015 141.469 4.24029 -1275.65 GPRESSAVG: 2346800 857.618 160.81 142.432 161.187 516.563 -3.48157 149.952 6.3257 -1275.39 ENERGY: 2346800 6330.3311 12245.2274 5067.5564 246.6297 -113603.5818 1406.7560 0.3057 0.0000 35231.5423 -53075.2331 308.6769 -88306.7754 -52897.1350 309.0977 -12309.2691 -124.5794 456183.2877 31.9262 32.9318 SMD 2346900 -25.1721 -2.46558 -16.0576 0 0 -141.276 PRESSURE: 2346900 -11335.3 134.329 551.426 134.329 -11745.6 -283.2 568.275 -275.651 -13871.5 GPRESSURE: 2346900 894.348 29.3074 332.872 272.12 295.773 -334.289 438.671 -160.539 -1654.56 PRESSAVG: 2346900 906.413 31.2032 185.263 31.2032 561.525 -83.5585 199.399 -84.3507 -1369.01 GPRESSAVG: 2346900 908.755 30.1314 174.787 37.1612 554.629 -81.5488 198.975 -80.0098 -1366.4 ENERGY: 2346900 6370.7041 12219.9577 5041.9567 255.5464 -113545.5545 1299.2841 1.0754 0.0000 35276.0914 -53080.9387 309.0672 -88357.0301 -52900.1201 309.1423 -12317.4608 -154.8132 456867.9942 32.9753 32.3275 SMD 2347000 -24.6693 -2.03361 -15.8163 0 0 -158.115 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2347000 -10946.6 239.335 262.253 239.335 -11593.1 -3.98698 277.59 13.2778 -12795.9 GPRESSURE: 2347000 1321.75 25.8429 169.63 182.667 807.306 0.0671772 93.7346 102.608 -668.731 PRESSAVG: 2347000 836.742 71.1611 134.256 71.1611 524.762 -47.2781 153.699 -34.6521 -1321.64 GPRESSAVG: 2347000 833.926 72.7337 137.915 71.2541 532.032 -42.7722 150.878 -33.5481 -1322.97 TIMING: 2347000 CPU: 54602.1, 0.0230557/step Wall: 54602.1, 0.0230557/step, 23.3952 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2347000 6395.7362 12146.7552 5076.3289 244.7663 -113328.5515 1365.9604 1.9156 0.0000 35128.0007 -52969.0882 307.7697 -88097.0889 -52790.3982 309.3933 -11778.5223 486.7745 456079.4447 13.2876 14.3306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2347000 WRITING COORDINATES TO DCD FILE AT STEP 2347000 WRITING COORDINATES TO RESTART FILE AT STEP 2347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2347000 FINISHED WRITING RESTART VELOCITIES SMD 2347100 -24.7753 -1.32591 -15.822 0 0 -157.787 PRESSURE: 2347100 -11071.1 283.006 239.392 283.006 -11635.9 -149.548 263.033 -136.158 -13157.7 GPRESSURE: 2347100 966.272 147.331 4.26 -23.6989 482.078 -84.3361 257.258 -103.227 -844.033 PRESSAVG: 2347100 772.279 81.9575 38.0923 81.9575 528.806 -67.4165 55.6211 -51.8858 -1335.63 GPRESSAVG: 2347100 761.724 82.0496 47.9033 81.2275 528.351 -63.9533 41.7482 -61.1196 -1332.49 ENERGY: 2347100 6463.7010 12260.2216 5025.3764 251.5314 -113665.3586 1518.3398 1.2314 0.0000 35149.9338 -52995.0233 307.9619 -88144.9571 -52812.7249 308.7188 -11954.9124 201.4390 455857.7043 -11.5156 -14.1380 SMD 2347200 -24.8521 -1.51705 -16.0547 0 0 -141.687 PRESSURE: 2347200 -10886.9 -105.605 118.971 -105.605 -11220.1 104.735 136.458 121.811 -13607.2 GPRESSURE: 2347200 1001.43 -353.543 26.9014 -101.829 548.644 15.2484 48.6117 244.163 -1160.36 PRESSAVG: 2347200 815.449 68.8649 -10.613 68.8649 525.213 -3.82373 19.4326 2.80085 -1248.03 GPRESSAVG: 2347200 810.605 75.0397 -16.3109 71.9665 524.575 -15.9106 26.9023 9.9093 -1243.9 ENERGY: 2347200 6351.9585 12228.1494 5019.1706 242.8372 -113379.4540 1235.3359 1.6530 0.0000 35230.8307 -53069.5187 308.6706 -88300.3494 -52884.3039 309.0826 -11904.7363 129.9049 456431.7295 30.8784 30.4267 SMD 2347300 -24.4092 -2.11163 -16.7914 0 0 -90.5748 PRESSURE: 2347300 -11108.7 -164.097 148.264 -164.097 -11368.8 185.537 148.866 189.908 -13833.9 GPRESSURE: 2347300 911.177 -67.7766 151.141 -108.67 636.943 88.0849 64.571 104.747 -1583.41 PRESSAVG: 2347300 737.492 89.1535 -5.8923 89.1535 551.659 -71.6612 1.62917 -61.2877 -1308.54 GPRESSAVG: 2347300 755.35 96.0426 -8.93198 87.4669 542.214 -66.6527 11.1432 -62.1979 -1303.91 ENERGY: 2347300 6260.2792 12248.2863 5028.3948 268.1494 -113313.4361 1214.8064 0.6768 0.0000 35202.7029 -53090.1405 308.4242 -88292.8434 -52894.3821 308.3270 -12103.8430 -11.7629 455718.5416 -6.4624 -2.1170 SMD 2347400 -24.9398 -2.44801 -17.7179 0 0 -26.2711 PRESSURE: 2347400 -10652.8 -139.03 -225.754 -139.03 -11044.1 94.2063 -221.062 97.6509 -12846.5 GPRESSURE: 2347400 1539.02 -301.436 -64.7289 -168.78 1219.27 -134.64 37.1886 -4.70964 -714.489 PRESSAVG: 2347400 797.868 37.2657 34.0246 37.2657 387.007 -1.32772 37.3382 4.29878 -1281.78 GPRESSAVG: 2347400 795.539 22.5736 35.1898 39.8195 400.41 3.1597 30.908 4.73201 -1287.04 ENERGY: 2347400 6378.7126 12219.1751 5034.7184 254.9467 -113730.6562 1594.5227 0.7149 0.0000 35215.5262 -53032.3396 308.5365 -88247.8658 -52846.7422 309.3184 -11514.4835 681.2668 454929.8794 -32.3007 -30.3647 SMD 2347500 -25.5924 -2.75593 -18.3877 0 -0 20.1986 PRESSURE: 2347500 -11601.6 -65.2241 -181.319 -65.2241 -12122.2 185.496 -171.369 195.446 -13624.7 GPRESSURE: 2347500 530.56 -133.083 -22.9308 34.9495 407.811 -19.3141 52.0828 125.188 -1442.45 PRESSAVG: 2347500 712.513 48.1777 -32.5817 48.1777 492.451 18.9901 -26.801 24.6896 -1160.16 GPRESSAVG: 2347500 710.873 51.4632 -21.5957 38.5473 497.596 15.7482 -34.944 24.6955 -1161.01 ENERGY: 2347500 6430.6956 12251.9089 5015.5784 262.9876 -113369.6710 1146.8974 1.1477 0.0000 35204.5729 -53055.8825 308.4406 -88260.4554 -52871.3437 309.3229 -12449.5194 -168.0260 455328.2424 14.9343 15.8202 SMD 2347600 -25.6895 -3.2237 -17.85 0 0 -17.2287 PRESSURE: 2347600 -11455.3 192.738 216.441 192.738 -12492.9 139.129 227.415 162.549 -13696.7 GPRESSURE: 2347600 588.031 4.74054 308.584 107.022 -41.9282 279.734 229.472 232.384 -1545.59 PRESSAVG: 2347600 786.854 123.879 29.2775 123.879 349.578 95.684 48.4445 107.705 -1158 GPRESSAVG: 2347600 785.063 120.762 15.0952 129.381 346.396 102.086 49.5986 106.004 -1162.41 ENERGY: 2347600 6385.4075 12384.1504 5035.0127 251.8509 -113320.5662 1071.3590 2.4421 0.0000 35142.3884 -53047.9550 307.8958 -88190.3434 -52858.4362 309.5763 -12548.3231 -333.1627 455801.2993 -7.1897 -10.3183 SMD 2347700 -25.6582 -3.43241 -16.7221 0 0 -95.6679 PRESSURE: 2347700 -11131.5 45.2254 -253.93 45.2254 -11889.6 274.279 -243.756 292.457 -13224.3 GPRESSURE: 2347700 1036.41 110.87 -70.1097 6.77974 474.886 175.414 -64.8648 409.328 -1020.64 PRESSAVG: 2347700 867.133 112.43 66.2311 112.43 353.375 -4.6163 79.9515 18.6993 -1211.54 GPRESSAVG: 2347700 854.054 107.21 73.7783 113.46 353.46 -12.253 94.2467 20.3146 -1212.35 ENERGY: 2347700 6445.7679 12301.0874 5022.2025 237.0806 -113543.6790 1258.7499 1.2476 0.0000 35211.1664 -53066.3767 308.4983 -88277.5431 -52882.8592 308.4171 -12081.7902 163.5546 455366.6163 2.9879 -1.6117 SMD 2347800 -24.5616 -3.08604 -16.6353 0 0 -101.766 PRESSURE: 2347800 -11180.1 147.385 57.1312 147.385 -12148 35.4972 67.721 51.7052 -13501.4 GPRESSURE: 2347800 820.342 -72.9893 -72.6876 147.473 276.069 152.355 -134.743 113.231 -1331.09 PRESSAVG: 2347800 786.424 107.812 24.0864 107.812 413.362 -44.2802 39.506 -27.5622 -1224.29 GPRESSAVG: 2347800 803.339 114.697 26.6477 112.053 402.747 -50.2608 27.7403 -33.8613 -1223.5 ENERGY: 2347800 6379.5425 12299.3260 4962.9291 240.8438 -113122.2719 1066.8787 1.1526 0.0000 35109.5445 -53062.0546 307.6080 -88171.5991 -52878.2290 308.8045 -12276.5003 -78.2250 456226.6268 -8.1685 -5.8055 SMD 2347900 -24.0029 -2.53345 -16.7353 0 0 -94.8872 PRESSURE: 2347900 -10965.7 180.245 -150.159 180.245 -11920.5 -311.541 -145.847 -305.877 -13342 GPRESSURE: 2347900 901.989 -86.4675 13.4993 5.2205 516.913 -35.1648 -271.096 -126.065 -1046.02 PRESSAVG: 2347900 737.527 74.2567 7.62093 74.2567 399.807 15.1459 12.9556 27.6513 -1247.05 GPRESSAVG: 2347900 737.43 73.4872 0.472436 65.7839 406 28.0549 12.6345 27.1818 -1248.62 ENERGY: 2347900 6401.9636 12213.5324 5013.9427 235.2557 -113489.9865 1250.6648 1.3003 0.0000 35280.0601 -53093.2669 309.1019 -88373.3270 -52911.9130 308.5628 -12076.0631 124.2934 455344.2565 -36.5732 -35.0648 SMD 2348000 -24.2754 -2.79315 -17.0141 0 0 -75.5831 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2348000 -11286.6 217.867 -106.71 217.867 -11514.5 -4.08046 -102.187 -7.35029 -13202.7 GPRESSURE: 2348000 796.909 153.99 -20.9969 348.168 694.789 115.881 -66.7743 52.0182 -1077.15 PRESSAVG: 2348000 733.282 14.9628 111.162 14.9628 477.535 -99.5803 116.592 -99.6933 -1140.14 GPRESSAVG: 2348000 734.033 11.332 116.065 17.5282 481.792 -93.2162 117.711 -92.8792 -1141.66 TIMING: 2348000 CPU: 54625.2, 0.0230647/step Wall: 54625.2, 0.0230647/step, 23.3978 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2348000 6396.5884 12327.0490 4985.0553 265.1425 -113545.3391 1324.1794 0.9050 0.0000 35175.4038 -53071.0156 308.1850 -88246.4194 -52886.5358 308.8325 -12001.2632 138.1816 455905.2122 23.5593 24.7216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2348000 WRITING COORDINATES TO DCD FILE AT STEP 2348000 WRITING COORDINATES TO RESTART FILE AT STEP 2348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2348000 FINISHED WRITING RESTART VELOCITIES SMD 2348100 -24.8481 -2.92868 -17.5828 0 0 -36.1415 PRESSURE: 2348100 -11088.9 203.22 -56.4167 203.22 -11811.2 -0.967975 -43.8118 -5.16717 -12972.3 GPRESSURE: 2348100 937.438 312.832 -102.076 161.884 499.947 149.673 -143.024 -57.8737 -896.482 PRESSAVG: 2348100 756.165 14.9001 4.09698 14.9001 319.252 -96.7578 14.1623 -100.113 -1120.54 GPRESSAVG: 2348100 755.521 12.3216 4.2766 18.0024 319.3 -115.871 23.1553 -103.309 -1121.05 ENERGY: 2348100 6424.1851 12322.5273 5043.0969 240.5329 -113248.4528 1104.6215 0.5529 0.0000 34956.1789 -53156.7573 306.2643 -88112.9363 -52982.1808 308.8070 -11957.5017 180.3007 456462.8536 -15.0420 -15.4102 SMD 2348200 -25.3642 -2.99283 -17.9736 0 0 -9.05769 PRESSURE: 2348200 -11550 314.46 107.801 314.46 -11663 -468.906 115.466 -461.378 -13288.5 GPRESSURE: 2348200 761.311 316.01 -48.3232 182.857 693.103 -233.93 113.75 -326.761 -1209.73 PRESSAVG: 2348200 665.788 42.5689 -28.1315 42.5689 498.65 -57.6466 -17.0575 -58.2432 -1156.78 GPRESSAVG: 2348200 667.189 54.6742 -27.4085 43.0954 492.906 -47.9913 -15.1889 -56.9557 -1154.08 ENERGY: 2348200 6335.2388 12271.7367 5059.7495 254.4119 -113408.7108 1269.8881 0.2415 0.0000 35043.9257 -53173.5186 307.0331 -88217.4443 -52990.5638 308.5735 -12167.1668 81.5620 454869.8354 2.5520 2.0045 LDB: ============= START OF LOAD BALANCING ============== 54674.3 LDB: ============== END OF LOAD BALANCING =============== 54674.3 SMD 2348300 -25.7932 -2.81279 -17.7247 0 0 -26.4215 PRESSURE: 2348300 -11798.3 92.768 250.034 92.768 -11964.8 -213.055 289.286 -215.025 -13120.6 GPRESSURE: 2348300 668.865 33.2944 332.148 153.709 395.016 -104.223 106.517 -33.9714 -1066.77 PRESSAVG: 2348300 706.681 113.593 108.422 113.593 454.647 13.6483 129.29 19.2069 -1127.24 GPRESSAVG: 2348300 705.96 121.818 109.94 107.717 453.524 14.4451 122.867 5.31874 -1131.29 ENERGY: 2348300 6359.5577 12364.3065 5042.1179 248.3709 -113436.8534 1194.8786 0.5325 0.0000 35013.0163 -53214.0731 306.7623 -88227.0894 -53037.0069 308.1436 -12294.5825 -0.9637 456417.1531 11.3639 9.3975 LDB: ============= START OF LOAD BALANCING ============== 54676.6 LDB: TIME 54676.6 LOAD: AVG 1.5357 MAX 1.58077 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25353 LDB: TIME 54676.6 LOAD: AVG 1.5357 MAX 1.58077 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25353 LDB: ============== END OF LOAD BALANCING =============== 54676.6 SMD 2348400 -25.4277 -3.13249 -16.7476 0 0 -94.382 PRESSURE: 2348400 -10790.4 89.1688 44.8497 89.1688 -11064.6 64.9483 64.9695 80.2088 -12816.2 GPRESSURE: 2348400 1427.38 21.9752 120.62 181.876 1090.78 115.656 191.323 83.4227 -767.366 PRESSAVG: 2348400 744.124 109.731 78.6766 109.731 475.634 48.8214 100.694 61.733 -1191.43 GPRESSAVG: 2348400 739.394 88.382 68.7857 112.844 474.657 38.0078 109.381 67.0104 -1183.87 ENERGY: 2348400 6425.0471 12282.5574 5032.1796 214.5614 -113675.1191 1310.6374 1.1493 0.0000 35200.9003 -53208.0867 308.4084 -88408.9869 -53028.2249 308.1209 -11557.0605 583.5984 455889.9215 9.4438 10.0595 SMD 2348500 -24.9237 -3.26618 -16.2262 0 0 -130.677 PRESSURE: 2348500 -12264.3 389.982 337.587 389.982 -11690.4 -88.2215 355.881 -84.6888 -13945.6 GPRESSURE: 2348500 -36.0689 224.734 290.334 261.83 154.803 37.3659 276.871 19.9356 -1980.86 PRESSAVG: 2348500 732.619 117.153 58.2815 117.153 486.722 -7.50793 75.7818 1.3348 -1225.87 GPRESSAVG: 2348500 732.253 131.937 72.9821 108.586 483.593 4.43591 63.9459 11.9962 -1234.27 ENERGY: 2348500 6464.4196 12274.7507 5072.3000 228.5963 -113229.0746 947.0445 0.7779 0.0000 35097.9144 -53143.2712 307.5061 -88241.1855 -52962.1819 308.3150 -12633.4242 -620.7089 456329.0441 -2.1751 -6.1406 SMD 2348600 -24.6892 -2.93354 -16.0367 0 0 -143.912 PRESSURE: 2348600 -11589.2 161.233 344.117 161.233 -11808.4 -115.826 357.214 -111.502 -13430.9 GPRESSURE: 2348600 762.518 -1.15333 240.523 19.588 448.427 -158.38 221.459 -80.6066 -1221.23 PRESSAVG: 2348600 745.277 119.031 123.584 119.031 567.161 84.1479 138.863 90.8876 -1223.39 GPRESSAVG: 2348600 748.121 115.617 116.745 123.38 576.633 80.2831 144.018 86.6308 -1220.38 ENERGY: 2348600 6480.0688 12248.1139 5015.4316 247.4140 -113500.1832 1181.2845 1.3164 0.0000 35152.9299 -53173.6240 307.9881 -88326.5539 -52992.6682 308.8952 -12276.1492 -3.4271 454763.2500 29.6810 34.7928 SMD 2348700 -25.0639 -2.43636 -16.1646 0 0 -135.092 PRESSURE: 2348700 -11987.4 -104.352 430.651 -104.352 -11864.4 -109.422 452.444 -106.6 -13010.7 GPRESSURE: 2348700 405.016 -40.5583 261.489 -21.8606 92.8768 73.5998 164.754 -40.86 -1198.56 PRESSAVG: 2348700 615.319 11.2614 155.63 11.2614 527.378 21.7872 173.165 23.9148 -1185.89 GPRESSAVG: 2348700 613.806 10.187 154.903 18.4439 531.707 22.881 163.979 30.0739 -1187.39 ENERGY: 2348700 6423.4422 12341.5926 5033.4002 277.2653 -113296.8018 918.3868 1.1306 0.0000 35227.5483 -53074.0359 308.6419 -88301.5842 -52884.3797 309.1174 -12287.5031 -233.5546 456094.7441 -14.3986 -13.9584 SMD 2348800 -25.2518 -2.12033 -16.8171 0 0 -89.8281 PRESSURE: 2348800 -11593.3 -36.8508 81.6971 -36.8508 -11417.1 -202.008 100.73 -186.684 -13322 GPRESSURE: 2348800 669.708 -131.124 152.541 -59.3954 645.443 -103.196 -10.5296 43.2217 -1081.54 PRESSAVG: 2348800 587.655 145.367 65.0985 145.367 507.854 25.6212 105.209 27.1036 -1138.09 GPRESSAVG: 2348800 587.403 142.165 65.1124 134.273 505.943 20.7061 108.015 21.4922 -1140.02 ENERGY: 2348800 6475.5481 12390.2245 5035.3349 264.1214 -113340.6729 966.4576 1.8342 0.0000 35142.0367 -53065.1155 307.8927 -88207.1522 -52876.6657 309.1651 -12110.8190 77.8694 456301.3250 -14.1921 -15.5586 SMD 2348900 -24.813 -2.90916 -17.5168 0 0 -41.2848 PRESSURE: 2348900 -11583.7 15.998 -6.60816 15.998 -11350.7 80.8691 -0.6784 90.9498 -13516.5 GPRESSURE: 2348900 865.836 -18.2582 3.30175 65.4242 1208.01 17.7343 107.756 95.8508 -1148.56 PRESSAVG: 2348900 605.171 53.9403 60.2867 53.9403 558.907 177.023 73.4232 188.85 -1187.33 GPRESSAVG: 2348900 611.791 52.3729 66.3989 59.5231 554.096 190.859 84.1105 180.182 -1180.11 ENERGY: 2348900 6349.8400 12326.3483 5080.3300 266.1935 -113589.3668 1226.3142 1.4236 0.0000 35202.8523 -53136.0648 308.4255 -88338.9171 -52946.2039 309.0506 -12150.3220 308.4291 454937.6891 -7.7499 -4.7405 SMD 2349000 -24.71 -3.79201 -17.8586 0 0 -17.604 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2349000 -11849.5 -118.029 309.606 -118.029 -11903.5 23.1557 314.18 36.2491 -13305.6 GPRESSURE: 2349000 438.895 90.0473 268.639 -38.9329 327.537 -147.818 80.2875 -96.6831 -1153.17 PRESSAVG: 2349000 667.544 117.003 140.213 117.003 536.654 75.5702 143.395 91.3083 -1182.71 GPRESSAVG: 2349000 663.523 121.107 143.304 120.862 537.127 77.4037 135.672 91.0743 -1194.42 TIMING: 2349000 CPU: 54648.5, 0.0232662/step Wall: 54648.5, 0.0232662/step, 23.5958 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2349000 6381.9918 12274.8627 5083.8462 249.7602 -113638.3620 1286.9269 1.5737 0.0000 35180.9703 -53178.4300 308.2338 -88359.4004 -52994.5212 308.8090 -12352.8805 -128.9138 456044.9031 7.1615 2.0771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2349000 WRITING COORDINATES TO DCD FILE AT STEP 2349000 WRITING COORDINATES TO RESTART FILE AT STEP 2349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2349000 FINISHED WRITING RESTART VELOCITIES SMD 2349100 -24.9662 -3.83098 -18.4855 0 -0 25.8785 PRESSURE: 2349100 -11640.3 132.366 108.969 132.366 -12001.7 -113.081 110.553 -95.333 -13016.3 GPRESSURE: 2349100 535.868 78.7111 224.957 -11.4415 329.814 -189.562 187.774 -1.17036 -1012.34 PRESSAVG: 2349100 726.576 37.6162 171.258 37.6162 517.697 10.9536 172.547 27.996 -1137.98 GPRESSAVG: 2349100 719.766 38.8139 167.538 26.7878 511.978 5.33904 175.211 33.7182 -1130.32 ENERGY: 2349100 6399.5313 12186.1563 5025.3580 253.2924 -113455.6454 1155.4482 1.8245 0.0000 35134.6716 -53299.3631 307.8281 -88434.0347 -53112.4918 308.5061 -12219.4117 -48.8850 456084.2220 35.4317 33.8081 SMD 2349200 -24.9446 -3.0306 -18.7013 0 -0 40.8084 PRESSURE: 2349200 -11976.3 114.839 -26.4867 114.839 -11813.4 -155.735 -17.4579 -150.368 -13512.9 GPRESSURE: 2349200 150.879 59.174 159.868 142.334 439.942 -237.875 214.066 -134.566 -1361.52 PRESSAVG: 2349200 631.138 131.59 141.074 131.59 528.938 -42.4609 146.724 -30.0322 -1093.59 GPRESSAVG: 2349200 638.379 126.774 141.59 134.507 536.981 -47.4488 143.418 -31.5457 -1089.04 ENERGY: 2349200 6397.8478 12364.6589 5087.5761 252.0154 -113613.7234 1296.8737 1.1461 0.0000 34904.3460 -53309.2593 305.8102 -88213.6054 -53120.5903 308.2759 -12434.1922 -256.9001 456545.8875 22.1633 28.7744 SMD 2349300 -24.5918 -2.15532 -18.788 0 -0 46.7625 PRESSURE: 2349300 -11145.6 132.015 300.248 132.015 -11657 -138.36 300.813 -132.894 -13373.6 GPRESSURE: 2349300 928.082 -72.6542 591.034 193.196 611.916 -221.71 342.125 54.0039 -1214.03 PRESSAVG: 2349300 749.967 71.3672 148.978 71.3672 425.84 -10.3786 154.186 -6.91139 -1191.2 GPRESSAVG: 2349300 748.891 59.199 142.137 80.9619 423.189 -2.88389 154.669 -4.97899 -1193.41 ENERGY: 2349300 6380.9627 12342.2145 5003.4084 244.1495 -113851.2216 1478.5465 0.6305 0.0000 35106.1654 -53295.1441 307.5784 -88401.3095 -53109.3759 308.1892 -12058.7269 108.6556 455539.9122 -5.1324 -7.1099 SMD 2349400 -24.8259 -1.69378 -18.6039 0 -0 33.9016 PRESSURE: 2349400 -11263.7 22.0419 30.4924 22.0419 -11624.7 -29.5798 42.3182 -27.5868 -12999.3 GPRESSURE: 2349400 1116.35 208.468 188.357 -146.355 573.799 28.6907 -19.9639 28.5914 -813.705 PRESSAVG: 2349400 699.478 33.3852 188.802 33.3852 361.481 -81.2797 196.824 -79.1842 -1161.98 GPRESSAVG: 2349400 707.047 44.4791 193.104 24.1903 370.751 -80.444 186.748 -61.8657 -1167.84 ENERGY: 2349400 6358.6782 12275.9016 5069.4008 253.3847 -113730.5331 1307.7959 0.7972 0.0000 35202.5286 -53262.0461 308.4227 -88464.5747 -53074.7359 308.2958 -11962.5836 292.1472 454687.5173 -33.6740 -30.0148 SMD 2349500 -25.2357 -1.85793 -18.5612 0 -0 30.8644 PRESSURE: 2349500 -11381.3 210.056 238.228 210.056 -12079.3 327.349 259.299 319.412 -13678.5 GPRESSURE: 2349500 823.261 163.367 170.878 155.949 353.661 248.198 133.991 225.06 -1593.58 PRESSAVG: 2349500 705.311 16.9177 85.749 16.9177 431.353 120.223 97.1 121.647 -1190.27 GPRESSAVG: 2349500 701.828 27.4873 78.9879 32.8232 426.806 124.265 99.6248 103.76 -1178.59 ENERGY: 2349500 6394.5521 12409.7701 5051.1584 248.1897 -113504.7178 1122.1730 0.5910 0.0000 35081.1479 -53197.1356 307.3592 -88278.2835 -53013.5333 309.0828 -12379.6881 -138.8859 454715.6942 -17.8682 -16.6536 SMD 2349600 -24.6857 -2.37391 -18.6215 0 -0 34.982 PRESSURE: 2349600 -11907.7 -384.52 76.2826 -384.52 -12267.2 51.6466 77.9412 51.9837 -13803.8 GPRESSURE: 2349600 411.93 -168.356 153.219 -323.909 321.401 39.3661 72.9104 195.605 -1551.28 PRESSAVG: 2349600 851.476 -88.7208 228.333 -88.7208 362.173 81.3558 231.894 77.2899 -1198.89 GPRESSAVG: 2349600 847.695 -96.1069 229.409 -99.8971 361.34 74.7058 237.645 72.2741 -1212.19 ENERGY: 2349600 6458.3775 12377.1738 5046.4453 275.0643 -113263.7059 979.3835 1.1254 0.0000 34910.1117 -53216.0244 305.8607 -88126.1361 -53035.9345 308.6300 -12659.5907 -272.6494 454405.1327 4.9194 -1.0534 SMD 2349700 -24.3068 -2.29412 -18.557 0 -0 30.4338 PRESSURE: 2349700 -11676.4 -16.9252 -65.8869 -16.9252 -11985 -13.8152 -61.2178 -13.8748 -13698.8 GPRESSURE: 2349700 919.919 217.583 -3.16685 252.896 685.371 39.0607 -121.161 279.463 -1169.82 PRESSAVG: 2349700 789.684 -43.8 132.843 -43.8 439.664 166.817 136.213 167.283 -1188.41 GPRESSAVG: 2349700 792.116 -43.3977 135.494 -53.6135 437.722 166.203 137.99 178.015 -1188.42 ENERGY: 2349700 6439.0760 12332.9905 5016.1036 244.6996 -113839.9608 1465.1456 1.4785 0.0000 35165.3155 -53175.1517 308.0966 -88340.4672 -52987.6059 309.2993 -12453.3952 145.1556 454225.7212 13.6451 13.8068 SMD 2349800 -24.4274 -2.26624 -18.8879 0 -0 53.3506 PRESSURE: 2349800 -11543.8 -77.9897 -18.4186 -77.9897 -12173.1 287.341 -2.7505 281.933 -13622.2 GPRESSURE: 2349800 525.188 248.927 -164.016 55.094 296.532 182.495 48.9692 252.101 -1416.14 PRESSAVG: 2349800 713.811 -1.31269 66.5636 -1.31269 590.265 67.3178 84.3225 65.384 -1339.11 GPRESSAVG: 2349800 705.422 -4.54055 77.5594 14.4332 584.9 63.572 82.2727 62.788 -1334.85 ENERGY: 2349800 6422.0904 12260.8317 5007.4371 245.5338 -113297.1034 1112.0801 1.5592 0.0000 35068.3642 -53179.2070 307.2472 -88247.5712 -52992.7532 308.8219 -12446.3750 -198.1401 455683.9652 -11.6771 -14.8424 SMD 2349900 -24.7955 -2.24757 -19.3301 0 -0 84.0086 PRESSURE: 2349900 -11602.3 -317.7 2.94703 -317.7 -11736.4 99.9245 16.822 90.4503 -13132.5 GPRESSURE: 2349900 505.447 -79.7465 53.9096 2.74812 482.341 48.4679 -22.7979 143.981 -1169.67 PRESSAVG: 2349900 791.627 -38.0715 89.3874 -38.0715 457.356 71.6578 102.392 62.412 -1236.68 GPRESSAVG: 2349900 794.195 -33.5867 85.4039 -35.8063 453.158 65.4477 97.5336 60.6213 -1241.31 ENERGY: 2349900 6495.9156 12395.3131 5029.7641 239.1520 -113528.9535 1166.3414 2.7911 0.0000 35071.8212 -53127.8549 307.2775 -88199.6761 -52947.6280 308.8313 -12157.0526 -60.6261 455922.1056 4.1014 2.0150 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2350000 -24.9613 -2.30278 -19.3357 0 -0 84.33 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2350000 -10924.4 -122.407 -247.28 -122.407 -11225.8 56.8685 -246.531 49.6994 -12479.1 GPRESSURE: 2350000 1042.51 112.326 -10.0621 -222.082 1014.07 35.5059 -273.697 -27.3136 -419.831 PRESSAVG: 2350000 707.759 5.53929 12.4761 5.53929 546.119 93.7409 20.5867 86.319 -1307.75 GPRESSAVG: 2350000 719.538 7.2873 1.10521 -7.85936 552.405 102.152 21.8553 84.2809 -1306.4 TIMING: 2350000 CPU: 54671.7, 0.0232548/step Wall: 54671.7, 0.0232548/step, 23.5777 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2350000 6404.9665 12374.8554 5043.7950 243.7900 -113668.0749 1511.9381 1.1989 0.0000 34935.4190 -53152.1120 306.0824 -88087.5310 -52968.4130 308.3579 -11543.0831 545.5848 455455.6201 -17.9558 -11.4869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2350000 WRITING COORDINATES TO DCD FILE AT STEP 2350000 WRITING COORDINATES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART VELOCITIES SMD 2350100 -24.7137 -2.17678 -18.9426 0 -0 56.9456 PRESSURE: 2350100 -11916.6 -58.9906 207.371 -58.9906 -12298 217.645 212.746 214.853 -14020.6 GPRESSURE: 2350100 108.768 -214.442 104.15 -125.184 -147.532 297.48 128.213 453.557 -1862.92 PRESSAVG: 2350100 744.5 -31.2659 13.0508 -31.2659 470.593 135.648 16.5467 130.817 -1255.01 GPRESSAVG: 2350100 747.2 -39.9406 25.0146 -26.7176 476.901 133.531 21.4477 139.942 -1253.13 ENERGY: 2350100 6428.9961 12145.7465 4979.6282 257.3199 -113379.9354 1143.0523 0.5820 0.0000 35304.7155 -53119.8949 309.3180 -88424.6103 -52928.6757 308.9008 -12745.0337 -633.8953 455877.2513 -13.3052 -9.6768 SMD 2350200 -24.908 -2.15886 -18.4645 0 -0 23.6555 PRESSURE: 2350200 -11043 366.763 141.35 366.763 -11658.7 359.383 150.102 362.61 -12909.6 GPRESSURE: 2350200 1150.88 341.347 16.347 77.7871 688.961 368.686 60.8544 298.551 -522.972 PRESSAVG: 2350200 808.305 97.868 122.046 97.868 457.273 255.216 130.997 252.822 -1206.81 GPRESSAVG: 2350200 801.356 93.2096 119.993 97.5159 452.607 255.862 137.313 244.868 -1208.64 ENERGY: 2350200 6333.9764 12318.7994 4991.1424 230.2192 -113562.9560 1322.7259 0.9299 0.0000 35294.1060 -53071.0567 309.2250 -88365.1626 -52883.5458 308.8909 -11870.4381 438.9579 455348.5961 19.5897 15.1067 SMD 2350300 -25.0669 -2.14798 -18.1886 0 -0 4.41546 PRESSURE: 2350300 -12250.6 -35.3113 -96.3424 -35.3113 -12109.5 79.2335 -91.9469 77.4406 -14140.3 GPRESSURE: 2350300 219.098 58.2574 -229.757 135.921 379.195 -3.55407 -80.7747 -30.8438 -1727.63 PRESSAVG: 2350300 767.945 20.5132 -63.4067 20.5132 563.264 102.071 -55.1092 103.579 -1319.86 GPRESSAVG: 2350300 763.515 23.1828 -59.9267 25.9321 559.939 96.8879 -57.2177 104.074 -1311.73 ENERGY: 2350300 6535.6173 12288.3371 5059.8860 254.3708 -113540.9761 1252.5413 0.8754 0.0000 35184.4748 -52964.8735 308.2645 -88149.3483 -52780.5354 308.9879 -12833.4841 -376.4467 457110.4608 3.7847 3.9072 SMD 2350400 -24.94 -2.15225 -18.4148 0 -0 20.0637 PRESSURE: 2350400 -11335.4 43.974 238.069 43.974 -11671.1 185.454 243.366 182.677 -13239.4 GPRESSURE: 2350400 1115.58 174.168 24.0156 -144.697 526.265 161.181 -93.6658 119.619 -876.815 PRESSAVG: 2350400 732.449 -1.15237 -7.35009 -1.15237 569.689 85.5541 -2.58664 84.9825 -1272.33 GPRESSAVG: 2350400 732.748 8.54279 -6.61172 -8.67297 569.261 86.6679 -7.90979 94.6019 -1281.82 ENERGY: 2350400 6403.7105 12410.1911 5004.9826 219.9100 -113742.0505 1473.4388 1.1960 0.0000 35213.5229 -53015.0984 308.5190 -88228.6214 -52825.7205 309.6754 -12081.9409 255.0109 456456.7941 9.9356 6.7284 SMD 2350500 -25.0584 -2.34608 -18.6828 0 -0 38.6188 PRESSURE: 2350500 -11466.2 450.704 -166.926 450.704 -11847.8 25.6391 -166.906 22.7795 -13531.3 GPRESSURE: 2350500 766.752 159.419 -45.384 119.345 291.8 13.8601 -117.111 55.4526 -1104.13 PRESSAVG: 2350500 861.721 21.6944 79.8645 21.6944 430.704 41.137 83.3344 37.3327 -1182.03 GPRESSAVG: 2350500 855.597 21.7489 76.4338 15.1075 431.98 47.7832 78.5351 37.7092 -1178.15 ENERGY: 2350500 6381.7295 12314.2351 5024.4602 238.7904 -113350.7456 1225.3288 1.1910 0.0000 35172.5094 -52992.5013 308.1597 -88165.0107 -52802.4685 308.7058 -12281.7874 -15.1912 456522.9965 36.7995 36.4754 SMD 2350600 -24.8059 -2.20267 -18.6603 0 -0 36.9864 PRESSURE: 2350600 -11396.4 156.72 35.1511 156.72 -11726.8 -56.8839 21.6381 -63.8885 -13536 GPRESSURE: 2350600 648.23 19.2865 28.8387 170.224 519.467 168.212 37.2101 -33.8175 -1165.77 PRESSAVG: 2350600 701.564 -69.4113 27.0899 -69.4113 468.955 10.7397 18.8817 6.59213 -1259.43 GPRESSAVG: 2350600 710.637 -59.9621 21.5609 -62.2474 473.822 14.8911 33.3236 -5.03233 -1259 ENERGY: 2350600 6389.4137 12409.6711 5013.3402 262.0448 -113709.6490 1211.5944 1.8432 0.0000 35407.4072 -53014.3345 310.2177 -88421.7418 -52824.4790 309.6703 -12219.7303 0.6406 455635.7395 -29.6365 -24.8485 SMD 2350700 -25.107 -1.64299 -18.5358 0 -0 28.263 PRESSURE: 2350700 -10917.6 -25.8152 -109.092 -25.8152 -10979.8 -209.026 -101.018 -225.155 -12970.3 GPRESSURE: 2350700 1051.31 13.8036 -104.617 -61.4798 1103.71 -217.069 126.496 -107.602 -850.619 PRESSAVG: 2350700 741.508 -50.7484 94.8988 -50.7484 529.104 55.4309 99.0241 39.2741 -1191.71 GPRESSAVG: 2350700 737.043 -64.5787 102.148 -45.4348 527.119 50.5034 94.5934 48.1143 -1194.47 ENERGY: 2350700 6428.8987 12168.4194 5035.1405 245.8101 -113668.6404 1360.6798 2.1659 0.0000 35388.5977 -53038.9283 310.0529 -88427.5260 -52855.7374 309.7176 -11622.5716 434.7987 455840.5842 26.2992 23.2314 SMD 2350800 -24.7171 -1.92742 -18.5293 0 -0 27.7447 PRESSURE: 2350800 -11382.9 -259.161 128.495 -259.161 -10870.6 247.164 121.691 243.207 -13204.1 GPRESSURE: 2350800 924.49 4.11215 7.07868 -74.5529 950.392 113.651 96.1356 336.91 -995.794 PRESSAVG: 2350800 613.502 -67.8801 59.9914 -67.8801 584.506 62.6186 58.6045 56.5913 -1267.7 GPRESSAVG: 2350800 611.523 -60.0313 56.7917 -68.1762 576.32 68.2471 52.3185 52.4957 -1268.51 ENERGY: 2350800 6486.9754 12273.0940 5060.3135 244.2199 -113281.7823 1177.1773 1.1825 0.0000 35191.9126 -52846.9071 308.3297 -88038.8197 -52668.0133 309.2976 -11819.1782 293.0292 455923.9698 -23.2296 -26.8899 SMD 2350900 -24.2237 -2.18025 -18.8872 0 -0 52.5386 PRESSURE: 2350900 -11718.9 -344.901 37.2191 -344.901 -11460 -72.2766 34.3246 -65.1004 -13363 GPRESSURE: 2350900 557.978 -302.889 52.9919 -260.937 492.539 72.7049 80.8387 -104.116 -1379.59 PRESSAVG: 2350900 682.369 -97.018 36.3535 -97.018 583.799 80.4172 30.817 81.4509 -1291.56 GPRESSAVG: 2350900 690.762 -106.914 28.7874 -105.389 586.596 76.2775 32.7243 84.8456 -1293.88 ENERGY: 2350900 6393.7179 12351.4039 5037.1043 227.8365 -113393.0939 1150.3728 1.2021 0.0000 35406.1872 -52825.2692 310.2070 -88231.4564 -52638.0105 309.4985 -12180.6220 -109.6920 456519.2076 -8.4641 -5.5058 SMD 2351000 -23.688 -2.12323 -18.8014 0 -0 46.5121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2351000 -11473.7 163.574 48.8817 163.574 -11125.9 -51.4995 46.2585 -50.7892 -13106.2 GPRESSURE: 2351000 467.036 198.297 143.284 75.0742 633.755 120.123 105.115 -31.7423 -1206.65 PRESSAVG: 2351000 744.261 -102.531 54.5472 -102.531 585.57 96.0318 52.6837 103.348 -1299.94 GPRESSAVG: 2351000 743.877 -100.304 67.1986 -92.9289 584.842 97.9588 52.076 98.3454 -1289.57 TIMING: 2351000 CPU: 54695, 0.0233252/step Wall: 54695, 0.0233252/step, 23.6427 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2351000 6379.5943 12349.9399 5098.8515 253.1979 -113355.3401 1219.2694 0.6236 0.0000 35149.4992 -52904.3642 307.9581 -88053.8634 -52720.8215 309.8161 -11901.9300 -35.2859 457155.3829 9.9642 13.0506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2351000 WRITING COORDINATES TO DCD FILE AT STEP 2351000 WRITING COORDINATES TO RESTART FILE AT STEP 2351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2351000 FINISHED WRITING RESTART VELOCITIES SMD 2351100 -23.8572 -2.56041 -18.9228 0 -0 54.8735 PRESSURE: 2351100 -11771.6 -114.041 236.907 -114.041 -11929.1 -207.315 233.592 -214.595 -13513.1 GPRESSURE: 2351100 633.789 14.1772 102.487 -135.287 135.603 -248.202 218.268 -67.5985 -1403.72 PRESSAVG: 2351100 707.523 -48.7269 -8.69954 -48.7269 593.829 -17.9177 -10.8261 -21.8907 -1287.97 GPRESSAVG: 2351100 703.766 -50.0863 -9.81859 -52.5741 598.546 -25.1881 -7.90716 -18.988 -1288.72 ENERGY: 2351100 6603.9469 12357.4304 5039.4220 249.3193 -113384.9616 1154.6783 0.8942 0.0000 35109.6839 -52869.5866 307.6092 -87979.2704 -52696.8000 309.7436 -12404.5886 -211.4421 456352.0097 4.4617 4.5302 SMD 2351200 -24.0245 -2.51313 -18.6603 0 -0 36.5653 PRESSURE: 2351200 -11628.6 16.3817 -14.5171 16.3817 -12078.2 24.1301 -19.6587 18.6173 -13581.9 GPRESSURE: 2351200 552.771 -125.119 -89.3826 164.971 332.222 90.3484 -55.0077 -58.3344 -1622.37 PRESSAVG: 2351200 682.77 -86.706 41.5367 -86.706 531.889 -15.6902 34.7011 -19.3411 -1222.83 GPRESSAVG: 2351200 687.367 -84.9802 40.364 -85.218 528.772 -21.2857 28.1617 -20.3153 -1226.76 ENERGY: 2351200 6433.7296 12333.3200 5112.7534 247.7419 -113199.7615 1048.0590 0.8273 0.0000 35146.5804 -52876.7499 307.9325 -88023.3303 -52686.5020 309.6360 -12429.5693 -245.7921 457878.7126 -2.7244 -3.5391 SMD 2351300 -24.6167 -2.20768 -18.353 0 -0 15.1483 PRESSURE: 2351300 -11426.6 -173.297 86.5547 -173.297 -11669 -0.114522 83.1695 4.682 -13304.6 GPRESSURE: 2351300 477.859 92.3639 142.692 117.8 497.7 -217.983 117.058 15.6585 -1723.03 PRESSAVG: 2351300 744.081 -132.367 42.531 -132.367 509.39 -84.8015 36.9507 -83.6421 -1193.6 GPRESSAVG: 2351300 737.026 -136.516 38.8543 -122.371 513.989 -79.5128 40.5278 -93.1455 -1198.82 ENERGY: 2351300 6482.4136 12330.4935 5075.0882 269.2717 -113359.5481 1172.2579 1.2029 0.0000 35176.7630 -52852.0572 308.1969 -88028.8203 -52665.7000 309.6369 -12133.4067 -249.1583 457785.7027 19.9557 17.3974 SMD 2351400 -25.3237 -2.20205 -18.378 0 -0 16.8165 PRESSURE: 2351400 -11172.8 -250.218 357.631 -250.218 -11600.8 94.2564 342.11 99.0312 -13296.7 GPRESSURE: 2351400 1070.38 29.6112 242.066 -20.7674 922.609 51.0306 35.4598 53.8538 -1192.35 PRESSAVG: 2351400 703.687 -68.8242 109.812 -68.8242 432.567 60.4118 98.6177 64.0778 -1244.5 GPRESSAVG: 2351400 711.598 -70.1152 112.408 -81.874 442.301 68.4256 102.301 70.5984 -1230.57 ENERGY: 2351400 6356.6672 12400.3210 5097.0056 259.7579 -113776.3303 1338.1863 1.1370 0.0000 35545.5934 -52777.6620 311.4284 -88323.2554 -52592.7652 310.1870 -12023.4290 266.8803 456484.9267 -36.0822 -25.5560 SMD 2351500 -24.9003 -2.58339 -18.3781 0 -0 16.7524 PRESSURE: 2351500 -12016.4 -594.087 115.141 -594.087 -12249 345.032 90.5349 349.955 -13806.3 GPRESSURE: 2351500 237.557 -271.111 39.9435 -214.277 132.343 20.9294 -15.408 256.885 -1846.21 PRESSAVG: 2351500 733.079 -156.288 117.625 -156.288 498.116 124.751 97.512 131.606 -1217.56 GPRESSAVG: 2351500 729.681 -151.007 116.041 -151.463 491.74 122.289 81.0843 130.431 -1224.94 ENERGY: 2351500 6432.9496 12382.4635 5116.1285 259.5183 -113300.8663 1045.7353 1.5587 0.0000 35202.0655 -52860.4469 308.4186 -88062.5124 -52671.3137 310.1773 -12690.5361 -492.1035 457179.2048 4.5443 -1.1731 SMD 2351600 -24.3362 -2.50318 -18.3225 0 -0 12.822 PRESSURE: 2351600 -11320.3 -173.21 -191.962 -173.21 -12111.5 104.006 -215.139 118.701 -13507.6 GPRESSURE: 2351600 762.542 -106.128 -64.7392 -17.9817 267.117 -16.6347 -329.185 3.7554 -1410.94 PRESSAVG: 2351600 804.897 -105.215 53.9884 -105.215 428.93 88.2671 31.2077 97.6489 -1276.45 GPRESSAVG: 2351600 805.423 -97.8552 58.0726 -117.466 431.89 94.7434 46.7252 98.2308 -1284.91 ENERGY: 2351600 6382.4262 12277.0392 5056.4332 248.4152 -113576.4518 1267.5103 1.8641 0.0000 35508.9886 -52833.7750 311.1077 -88342.7636 -52634.6363 309.7641 -12313.1120 -127.0953 457049.9617 -14.2064 -15.8646 SMD 2351700 -24.3195 -2.31483 -18.0535 0 0 -5.94013 PRESSURE: 2351700 -11772.7 -470.09 231.612 -470.09 -11760.9 4.43514 223.793 14.2531 -13705.3 GPRESSURE: 2351700 632.674 18.6066 209.043 -277.981 420.732 -112.974 43.6323 31.3463 -1224.01 PRESSAVG: 2351700 840.09 -131.029 127.687 -131.029 423.416 43.0983 110.03 53.5829 -1252.17 GPRESSAVG: 2351700 829.901 -137.498 127.746 -121.55 418.877 42.156 103.031 56.3776 -1237.79 ENERGY: 2351700 6382.7501 12314.7321 5095.1579 236.0866 -113352.9810 1245.5195 0.7805 0.0000 35231.1268 -52846.8275 308.6732 -88077.9543 -52660.9153 310.2800 -12412.9301 -56.8694 456874.8428 3.7791 3.6626 SMD 2351800 -24.2111 -2.35171 -18.3262 0 -0 12.9386 PRESSURE: 2351800 -11317.4 -122.467 -94.6688 -122.467 -11326.3 -88.7227 -103.287 -82.4591 -13264.3 GPRESSURE: 2351800 980.483 95.6162 118.625 39.8245 834.183 -64.3759 -102.651 -204.936 -773.726 PRESSAVG: 2351800 782.877 -175 121.087 -175 437.271 57.7853 114.41 62.971 -1262.96 GPRESSAVG: 2351800 781.171 -177.061 119.909 -182.271 436.82 39.3276 121.547 77.3149 -1262.19 ENERGY: 2351800 6445.5217 12286.7612 5023.1660 236.8922 -113552.1679 1473.9378 0.9711 0.0000 35218.5578 -52866.3601 308.5631 -88084.9179 -52677.9490 309.5144 -11969.3325 346.9801 456574.3403 -14.2695 -14.7336 SMD 2351900 -24.1973 -2.53972 -18.8163 0 -0 46.9195 PRESSURE: 2351900 -10723.8 -111.261 51.3235 -111.261 -11187.3 -133.571 42.0007 -121.435 -12678.2 GPRESSURE: 2351900 1451.93 -53.3073 73.9758 -9.04306 953.235 43.6111 -112.886 -106.53 -622.646 PRESSAVG: 2351900 704.588 -106.064 59.0637 -106.064 503.368 -52.1828 53.4725 -42.1652 -1216.5 GPRESSAVG: 2351900 706.932 -103.903 60.1637 -95.0378 500.053 -34.5496 48.9697 -58.6839 -1225.53 ENERGY: 2351900 6344.8891 12315.1884 5050.6340 246.1514 -113719.5045 1651.2324 1.7672 0.0000 35326.5300 -52783.1121 309.5091 -88109.6421 -52601.2949 309.6277 -11529.7813 594.1726 456303.3832 -2.8485 -6.1817 SMD 2352000 -24.2774 -2.77785 -18.6569 0 -0 35.7732 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2352000 -11591.8 -119.646 277.925 -119.646 -11857.3 -185.313 263.844 -172.43 -13882.7 GPRESSURE: 2352000 570.003 -95.323 202.021 252.15 596.516 -70.8022 202.245 3.17063 -1446.06 PRESSAVG: 2352000 845.911 -113.262 210.632 -113.262 553.682 14.6377 201.613 28.1223 -1281.71 GPRESSAVG: 2352000 846.395 -124.14 208.432 -106.348 558.549 17.4573 201.48 31.6572 -1273.75 TIMING: 2352000 CPU: 54718.4, 0.0233278/step Wall: 54718.4, 0.0233278/step, 23.6388 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2352000 6353.5990 12220.0330 5053.6900 249.8554 -113462.1667 1325.7815 1.8823 0.0000 35426.4418 -52830.8837 310.3845 -88257.3255 -52638.9385 310.5936 -12443.9423 -93.1817 457201.8316 39.2929 43.7297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2352000 WRITING COORDINATES TO DCD FILE AT STEP 2352000 WRITING COORDINATES TO RESTART FILE AT STEP 2352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2352000 FINISHED WRITING RESTART VELOCITIES SMD 2352100 -24.1715 -2.98287 -17.9688 0 0 -12.1043 PRESSURE: 2352100 -11223.6 -610.15 550.569 -610.15 -11554.5 76.0858 537.693 89.8373 -13572.8 GPRESSURE: 2352100 964.007 -394.943 418.736 -421.66 674.585 101.87 312.523 54.6712 -1171.09 PRESSAVG: 2352100 899.425 -68.6824 220.896 -68.6824 431.527 5.10257 206.079 20.589 -1307.27 GPRESSAVG: 2352100 905.675 -54.7136 226.967 -77.6929 432.168 4.44674 195.598 16.7335 -1320.09 ENERGY: 2352100 6433.3412 12333.4722 5034.3016 248.8333 -113584.4026 1549.3736 1.5896 0.0000 35208.7173 -52774.7738 308.4769 -87983.4911 -52587.1461 310.3051 -12116.9442 155.8343 457002.3013 7.8926 5.9186 SMD 2352200 -24.0823 -2.55253 -17.3606 0 0 -54.4265 PRESSURE: 2352200 -11444.1 -120.074 474.404 -120.074 -11471.5 502.257 469.191 513.388 -13803.4 GPRESSURE: 2352200 594.314 -43.5541 285.891 117.585 614.474 134.119 397.341 206.261 -1539.51 PRESSAVG: 2352200 822.614 -159.423 153.305 -159.423 517.243 69.3654 146.001 82.7702 -1367.32 GPRESSAVG: 2352200 817.152 -163.701 141.342 -168.059 514.986 55.0786 158.307 87.454 -1363.74 ENERGY: 2352200 6406.7514 12260.0601 5062.3428 255.5284 -113434.0589 1281.7807 0.8812 0.0000 35370.7982 -52795.9161 309.8969 -88166.7142 -52614.1740 309.7807 -12239.6634 -110.2392 457270.5921 -9.1530 -10.5345 LDB: ============= START OF LOAD BALANCING ============== 54767.4 LDB: ============== END OF LOAD BALANCING =============== 54767.4 SMD 2352300 -24.454 -2.34843 -16.753 0 0 -96.7155 PRESSURE: 2352300 -11160.5 -114.182 287.619 -114.182 -11607 267.965 304.828 277.297 -14013.8 GPRESSURE: 2352300 706.188 -19.8874 169.747 -66.7563 402.952 -12.6787 56.2796 107.378 -1641.47 PRESSAVG: 2352300 831.087 -35.283 215.225 -35.283 573.01 154.275 221.433 165.975 -1438.96 GPRESSAVG: 2352300 832.265 -36.3316 221.727 -27.8317 579.42 164.085 217.114 159.27 -1435.46 ENERGY: 2352300 6364.0685 12328.3053 5102.0531 264.3153 -113419.6467 1225.0284 1.2774 0.0000 35361.8007 -52772.7981 309.8181 -88134.5987 -52589.0350 310.2338 -12260.4287 -177.4450 457524.6008 -11.6209 -7.9235 LDB: ============= START OF LOAD BALANCING ============== 54769.7 LDB: TIME 54769.7 LOAD: AVG 1.5558 MAX 1.59234 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27038 LDB: TIME 54769.7 LOAD: AVG 1.5558 MAX 1.59234 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27038 LDB: ============== END OF LOAD BALANCING =============== 54769.7 SMD 2352400 -25.1662 -2.37698 -16.2795 0 0 -129.684 PRESSURE: 2352400 -11657.8 -121.678 251.416 -121.678 -11968 229.635 261.298 237.574 -13724.7 GPRESSURE: 2352400 424.717 179.956 194.55 72.4547 212.278 159.861 330.357 177.966 -1525.5 PRESSAVG: 2352400 797.787 -114.147 124.933 -114.147 545.782 133.962 135.964 144.001 -1392.93 GPRESSAVG: 2352400 804.171 -111.938 130.243 -111.255 542.519 134.967 140.849 153.129 -1395.72 ENERGY: 2352400 6371.2718 12219.6532 5043.1439 255.3622 -113161.1661 1003.0776 1.2891 0.0000 35459.6275 -52807.7408 310.6752 -88267.3683 -52618.4185 309.3511 -12450.1977 -296.1688 456480.2191 -16.4553 -16.3433 SMD 2352500 -25.1196 -1.6897 -16.6038 0 0 -107.218 PRESSURE: 2352500 -10849.3 -84.8892 278.266 -84.8892 -11534.4 186.641 291.753 194.488 -13427.1 GPRESSURE: 2352500 1154.51 -21.0368 324.237 -16.0613 742.89 354.695 393.577 227.315 -1286.67 PRESSAVG: 2352500 806.342 -138.413 110.4 -138.413 557.822 89.4596 123.364 96.9396 -1266.69 GPRESSAVG: 2352500 797.856 -132.068 107.991 -132.484 547.336 85.7104 135.582 95.1125 -1269.32 ENERGY: 2352500 6357.5920 12369.1473 5008.0688 257.8466 -113534.5903 1452.3739 1.3911 0.0000 35270.8805 -52817.2901 309.0215 -88088.1705 -52620.4931 310.2121 -11936.9003 203.5742 455897.4400 32.4915 25.2906 SMD 2352600 -24.6508 -1.98314 -16.9555 0 0 -82.8541 PRESSURE: 2352600 -11401.4 -198.54 442.313 -198.54 -11369.4 119.102 444.023 134.533 -13021.5 GPRESSURE: 2352600 891.946 -131.24 434.634 -57.0355 567.145 72.3672 366.218 177.627 -863.48 PRESSAVG: 2352600 763.201 29.7484 213.517 29.7484 444.331 68.3931 219.139 82.3972 -1286.24 GPRESSAVG: 2352600 767.999 21.3825 207.924 26.2276 452.142 69.8307 203.852 78.9539 -1289.42 ENERGY: 2352600 6410.3982 12185.2899 5017.3661 256.9220 -113475.6957 1213.6113 1.7003 0.0000 35501.2059 -52889.2020 311.0395 -88390.4079 -52706.3109 310.4907 -11930.7726 198.5370 455447.9050 -26.2348 -23.0915 SMD 2352700 -25.0656 -2.20349 -17.4655 0 0 -47.4919 PRESSURE: 2352700 -10889 277.922 251.481 277.922 -11163.8 83.8991 243.129 103.193 -13157.6 GPRESSURE: 2352700 1049.32 470.224 226.541 176.45 847.187 89.525 86.5762 129.797 -945.732 PRESSAVG: 2352700 717.972 -0.0938284 91.1184 -0.0938284 487.342 140.561 86.7331 156.722 -1243.95 GPRESSAVG: 2352700 715.995 -0.819965 86.3985 -9.89875 484.781 134.289 92.8093 155.4 -1235.48 ENERGY: 2352700 6438.6502 12235.5097 5044.0771 233.3993 -113650.4508 1562.1954 1.9341 0.0000 35156.6410 -52978.0441 308.0206 -88134.6851 -52790.7838 309.9906 -11736.8097 316.9240 454659.9313 -12.8771 -11.5688 SMD 2352800 -25.6857 -2.70282 -17.9685 0 0 -12.61 PRESSURE: 2352800 -11470.4 -242.501 179.04 -242.501 -12538.7 236.816 184.705 246.802 -13655.8 GPRESSURE: 2352800 687.011 -136.716 -25.7158 -206.866 -51.3398 363.815 92.1919 83.7939 -1179.58 PRESSAVG: 2352800 923.697 3.66892 208.25 3.66892 534.95 64.1146 198.615 82.538 -1363.28 GPRESSAVG: 2352800 927.21 3.40946 207.18 9.01959 540.006 71.6308 191.288 78.2181 -1359.31 ENERGY: 2352800 6341.8204 12245.9269 5096.8624 272.5764 -113447.6570 1103.1687 1.1871 0.0000 35368.3040 -53017.8111 309.8751 -88386.1151 -52826.1449 309.1350 -12554.9667 -181.3019 455850.0338 31.7881 35.9699 SMD 2352900 -25.3788 -2.5468 -18.5132 0 -0 25.1686 PRESSURE: 2352900 -10763.9 51.8143 346.343 51.8143 -11632.7 236.29 343.143 248.902 -13535.1 GPRESSURE: 2352900 1262.67 126.286 137.702 113.177 692.433 245.233 -19.3564 230.629 -1230.41 PRESSAVG: 2352900 828.476 5.10557 168.447 5.10557 441.515 89.3399 168.621 100.145 -1312.63 GPRESSAVG: 2352900 826.263 0.0272566 177.754 6.06825 440.038 85.6958 174.618 99.5798 -1308.98 ENERGY: 2352900 6400.4560 12325.3760 5098.6527 251.3236 -113681.5271 1370.8145 0.9394 0.0000 35247.8916 -52986.0732 308.8201 -88233.9648 -52803.6385 309.3274 -11977.2455 241.5644 455585.9428 -14.2139 -14.2266 SMD 2353000 -24.6892 -2.61441 -19.0298 0 -0 60.988 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2353000 -11374.2 -6.55023 540.147 -6.55023 -11908.5 -166.448 543.596 -153.906 -13426.7 GPRESSURE: 2353000 793.159 -163.582 453.146 166.059 324.569 55.4036 433.815 -12.1239 -1131.85 PRESSAVG: 2353000 786.176 51.0324 69.2967 51.0324 484.572 85.6817 70.4614 97.3909 -1182.08 GPRESSAVG: 2353000 783 56.8814 71.1432 42.5026 474.471 97.6083 72.0192 91.8269 -1190.16 TIMING: 2353000 CPU: 54741.6, 0.0232419/step Wall: 54741.6, 0.0232419/step, 23.5453 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2353000 6513.4424 12197.7725 5018.3848 241.7932 -113545.5028 1177.8630 1.0685 0.0000 35417.8485 -52977.3300 310.3092 -88395.1785 -52795.3456 309.7900 -12236.4762 -4.7073 455994.2577 29.5571 22.4365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2353000 WRITING COORDINATES TO DCD FILE AT STEP 2353000 WRITING COORDINATES TO RESTART FILE AT STEP 2353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2353000 FINISHED WRITING RESTART VELOCITIES SMD 2353100 -24.4709 -2.40032 -19.1306 0 -0 67.926 PRESSURE: 2353100 -11883 -100.95 138.412 -100.95 -11958.9 216.198 129.72 228.351 -13801.9 GPRESSURE: 2353100 421.209 53.9248 23.2526 -3.55694 375.772 379.625 149.888 267.241 -1540.72 PRESSAVG: 2353100 696.617 -27.0148 162.837 -27.0148 493.198 41.3224 163.776 53.6131 -1191.63 GPRESSAVG: 2353100 693.392 -40.6347 162.691 -7.18986 497.665 28.2372 169.587 76.265 -1190.64 ENERGY: 2353100 6418.7869 12268.9022 5046.7671 246.3910 -113437.6229 1237.5983 1.7925 0.0000 35370.9576 -52846.4272 309.8983 -88217.3848 -52660.8459 310.1595 -12547.9230 -247.9142 456559.5227 -0.6047 0.1403 SMD 2353200 -24.0376 -2.4523 -18.5615 0 -0 28.3099 PRESSURE: 2353200 -11266.3 -504.475 153.42 -504.475 -11300.3 309.736 142.621 317.489 -13178.3 GPRESSURE: 2353200 731.424 -126.534 107.509 -164.108 670.528 277.756 52.1976 277.558 -1373.54 PRESSAVG: 2353200 749.335 -60.4653 80.6753 -60.4653 381.367 42.3915 73.1382 53.9528 -1168.95 GPRESSAVG: 2353200 750.375 -52.6212 83.2505 -64.9484 385.74 45.2822 61.232 41.9914 -1178.37 ENERGY: 2353200 6448.5386 12263.9837 5027.3819 245.4412 -113168.5037 1080.1249 2.2897 0.0000 35316.3412 -52784.4025 309.4198 -88100.7437 -52601.8602 310.4337 -11914.9495 9.4690 456130.1923 -12.7481 -14.0856 SMD 2353300 -24.2022 -2.13617 -18.2813 0 -0 8.77425 PRESSURE: 2353300 -11072.3 -329.091 110.327 -329.091 -11434.1 301.139 104.325 301.444 -13652.8 GPRESSURE: 2353300 852.213 -192.175 138.684 -34.4209 618.687 177.028 246.668 246.149 -1628.14 PRESSAVG: 2353300 759.649 -56.9364 223.41 -56.9364 468.528 44.6461 216.392 44.9032 -1228.39 GPRESSAVG: 2353300 754.343 -55.5406 226.182 -62.8207 471.721 49.0162 218.197 45.8832 -1227.96 ENERGY: 2353300 6407.0890 12385.1970 5021.7892 243.5104 -113548.3143 1438.4200 1.9206 0.0000 35245.6938 -52804.6942 308.8008 -88050.3880 -52620.7404 310.3009 -12053.0655 -52.4150 456465.1419 -0.0713 -0.6321 SMD 2353400 -24.1967 -2.10904 -17.6249 0 0 -36.9011 PRESSURE: 2353400 -11181.3 -218.291 -208.985 -218.291 -12595.8 144.682 -209.933 152.621 -13698.7 GPRESSURE: 2353400 539.442 -94.0924 -96.3439 -40.7455 -13.774 184.66 -124.467 68.3812 -1757.69 PRESSAVG: 2353400 799.304 2.5261 62.9192 2.5261 453.83 -22.9769 60.9411 -16.0364 -1229.32 GPRESSAVG: 2353400 806.294 -1.5233 57.9697 8.68917 458.823 -24.401 64.4333 -18.2431 -1226.84 ENERGY: 2353400 6324.7508 12348.0274 5048.5831 251.6010 -113051.9440 1018.8376 1.6019 0.0000 35269.0994 -52789.4429 309.0059 -88058.5423 -52600.4521 309.5759 -12491.9243 -410.6744 457323.5938 7.9387 12.7583 SMD 2353500 -24.6407 -2.05686 -17.1103 0 0 -72.7236 PRESSURE: 2353500 -11005.6 68.0093 -355.303 68.0093 -11510.9 -53.4982 -366.471 -40.3164 -12408.9 GPRESSURE: 2353500 950.662 -53.0119 -334.014 119.472 1039.41 -156.754 -298.312 -50.0887 -524.848 PRESSAVG: 2353500 696.747 41.2088 -10.0868 41.2088 436.294 -9.66999 -11.8209 -0.0944235 -1231.35 GPRESSAVG: 2353500 697.796 37.1709 -16.9694 31.8408 429.746 -8.69808 -14.8776 6.038 -1224.27 ENERGY: 2353500 6411.8839 12217.2076 4991.2834 260.4079 -113628.3086 1436.9556 1.9537 0.0000 35595.2149 -52713.4016 311.8631 -88308.6165 -52527.1429 310.3103 -11641.8231 488.4087 455970.8351 -32.7689 -32.2413 SMD 2353600 -25.1562 -1.94888 -16.2709 0 0 -131.116 PRESSURE: 2353600 -12419.6 -31.4285 -183.445 -31.4285 -12353.3 54.2179 -192.523 69.353 -13817.7 GPRESSURE: 2353600 70.0486 66.3588 -65.931 34.6417 41.8528 22.728 -51.098 -49.3094 -1691.73 PRESSAVG: 2353600 665.479 19.3257 14.5505 19.3257 525.473 127.376 3.77671 140.872 -1084.93 GPRESSAVG: 2353600 671.356 27.5192 19.0369 13.3993 519.839 121.674 9.08127 144.45 -1090.33 ENERGY: 2353600 6397.5073 12376.1497 5039.1744 246.2353 -113166.4883 1082.8112 1.2495 0.0000 35354.6894 -52668.6715 309.7558 -88023.3609 -52485.7447 311.1251 -12863.5409 -526.6084 456430.1830 35.3413 33.6226 SMD 2353700 -25.2769 -1.7921 -16.6645 0 0 -103.836 PRESSURE: 2353700 -11405.1 -16.5622 -123.17 -16.5622 -11257.3 227.421 -131.993 246.289 -13132.9 GPRESSURE: 2353700 1123.9 -91.2538 -29.2792 -21.0552 833.153 116.433 -120.76 276.69 -859.142 PRESSAVG: 2353700 663.284 -27.2881 30.3389 -27.2881 455.683 127.114 21.7777 143.507 -1071.47 GPRESSAVG: 2353700 660.931 -34.2559 28.4907 -10.6781 450.656 133.452 23.8641 136.152 -1066.6 ENERGY: 2353700 6351.1562 12383.2296 5056.9022 242.6747 -113332.9529 1324.7411 1.9868 0.0000 35405.3109 -52566.9515 310.1993 -87972.2624 -52381.3289 311.0010 -11931.7522 365.9712 455552.5922 15.8335 14.9946 SMD 2353800 -25.3342 -1.98963 -16.1648 0 0 -138.627 PRESSURE: 2353800 -11625.2 24.8238 -361.739 24.8238 -11779.6 288.163 -376.538 299.359 -13080.6 GPRESSURE: 2353800 566.014 53.5038 -177.303 79.4359 240.421 175.217 -277.402 133.935 -1110.55 PRESSAVG: 2353800 693.405 15.0797 -64.0092 15.0797 511.549 43.1476 -76.4309 61.2111 -1141.39 GPRESSAVG: 2353800 689.201 21.8061 -63.2245 5.69264 516.25 33.3841 -89.8554 71.4703 -1143.23 ENERGY: 2353800 6305.6570 12252.7504 5032.2364 239.1947 -113138.8145 1243.9704 1.4604 0.0000 35467.2161 -52596.3292 310.7417 -88063.5453 -52409.1206 310.6959 -12161.7883 -101.3721 456474.7430 21.1881 20.7393 SMD 2353900 -25.1886 -2.04739 -16.762 0 0 -97.1989 PRESSURE: 2353900 -11391.9 -98.6579 12.5119 -98.6579 -11531.8 63.8513 -6.69942 75.3453 -12780.3 GPRESSURE: 2353900 605.431 -141.816 135.706 33.1503 400.873 149.663 91.6916 45.5501 -913.687 PRESSAVG: 2353900 574.937 -5.41717 -23.8379 -5.41717 492.977 5.1014 -41.325 16.5399 -1038.45 GPRESSAVG: 2353900 573.873 -6.12415 -17.0477 11.9053 490.524 11.8453 -31.98 14.2513 -1034.13 ENERGY: 2353900 6357.6884 12394.3773 5064.1538 238.8802 -112991.2248 1051.9044 1.5973 0.0000 35205.2384 -52677.3850 308.4464 -87882.6234 -52495.9822 309.8017 -11901.3238 30.8723 456844.4838 9.8222 10.0879 SMD 2354000 -25.4518 -1.99912 -16.7305 0 0 -99.4577 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2354000 WRITING COORDINATES TO RESTART FILE AT STEP 2354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2354000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2354000 -10929.8 192.27 -74.6463 192.27 -11170.9 266.218 -97.567 286.771 -12541 GPRESSURE: 2354000 1101.31 107.66 -158.891 220.032 798.684 123.101 -247.971 85.7132 -558.23 PRESSAVG: 2354000 581.285 57.3501 60.384 57.3501 480.448 63.7725 34.5289 82.0085 -1132.03 GPRESSAVG: 2354000 591.78 65.2613 55.638 36.9668 482.822 64.1929 33.9015 70.1413 -1133.1 TIMING: 2354000 CPU: 54764.7, 0.0231232/step Wall: 54764.7, 0.0231232/step, 23.4186 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2354000 6283.5196 12281.8512 5045.0127 248.5255 -113254.0328 1310.9805 3.5798 0.0000 35329.9214 -52750.6421 309.5388 -88080.5635 -52561.9103 310.1475 -11547.2334 447.2551 456218.6617 -23.4310 -19.4984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2354000 SMD 2354100 -25.4222 -2.18498 -17.0227 0 0 -79.2278 PRESSURE: 2354100 -11538 -260.089 497.52 -260.089 -11611.9 -94.2445 471.781 -74.1442 -13163.7 GPRESSURE: 2354100 419.427 -327.902 245.242 -173.024 390.211 -79.1847 166.681 -167.35 -1102.72 PRESSAVG: 2354100 709.652 -15.344 85.2779 -15.344 439.27 14.4887 59.9679 35.5198 -1114.03 GPRESSAVG: 2354100 705.154 -18.6654 78.8977 -6.73089 444.683 15.0317 65.6558 45.3742 -1119.36 ENERGY: 2354100 6325.5459 12311.9083 5031.5812 256.4008 -113129.8930 1222.6770 3.4288 0.0000 35280.1798 -52698.1712 309.1030 -87978.3510 -52518.4476 309.8786 -12104.5404 -97.6926 457475.5113 11.6295 10.1586 SMD 2354200 -25.6628 -2.37602 -17.5338 0 0 -43.7882 PRESSURE: 2354200 -11156.3 -106.068 232.258 -106.068 -11216.2 -125.199 200.13 -109.934 -13009.3 GPRESSURE: 2354200 958.059 -204.612 219.305 -191.884 658.763 -69.8322 210.327 -168.34 -645.645 PRESSAVG: 2354200 736.823 -86.8619 146.08 -86.8619 457.476 65.9457 117.947 86.1827 -1110.44 GPRESSAVG: 2354200 732.086 -90.3206 148.011 -90.189 461.399 62.0524 113.978 81.1296 -1112.93 ENERGY: 2354200 6265.2165 12298.3537 5000.9269 247.0144 -113310.4088 1273.7974 5.1944 0.0000 35445.7453 -52774.1603 310.5536 -88219.9056 -52582.2481 309.6149 -11793.9099 323.7255 457063.9530 27.9521 26.8516 SMD 2354300 -25.6943 -3.21789 -17.5038 0 0 -45.9413 PRESSURE: 2354300 -11313.4 46.9894 305.027 46.9894 -11674.5 66.9923 288.227 86.4658 -13629.2 GPRESSURE: 2354300 544.759 -132.275 251.514 -154.225 387.851 57.0994 362.384 64.895 -1291.59 PRESSAVG: 2354300 671.401 -21.3933 35.4238 -21.3933 465.636 -120.18 7.05037 -99.6698 -1154.7 GPRESSAVG: 2354300 674.076 -16.5144 42.0704 -22.1584 460.742 -121.437 14.2178 -93.7265 -1149.79 ENERGY: 2354300 6381.3217 12361.4830 4998.0199 255.2017 -113009.4293 1129.4143 2.5424 0.0000 35098.3228 -52783.1235 307.5097 -87881.4463 -52605.0809 309.1750 -12205.6724 -119.6614 458604.5233 -5.8860 -4.9915 SMD 2354400 -25.856 -3.278 -17.4349 0 0 -50.7989 PRESSURE: 2354400 -11178.8 -75.9961 358.025 -75.9961 -11888.3 77.1755 343.665 96.2596 -13722.9 GPRESSURE: 2354400 719.23 -73.646 236.675 -121.558 286.614 -219.018 485.012 -121.431 -1390.11 PRESSAVG: 2354400 788.71 -34.6346 94.9003 -34.6346 379.134 46.4136 80.5242 66.0512 -1159.31 GPRESSAVG: 2354400 786.158 -37.3636 100.786 -32.6027 380.85 46.6972 69.0368 67.7152 -1160.83 ENERGY: 2354400 6419.6018 12271.8003 5038.6572 270.1417 -113322.9119 1257.4383 1.8898 0.0000 35235.8963 -52827.4865 308.7150 -88063.3827 -52644.6074 308.4470 -12263.3579 -128.0893 457653.0186 2.8454 2.0597 SMD 2354500 -25.8722 -3.24341 -17.1998 0 0 -67.2028 PRESSURE: 2354500 -11268.4 72.6183 -52.5265 72.6183 -12043.1 -105.195 -53.3926 -93.8122 -13869.9 GPRESSURE: 2354500 659.185 -27.3653 -5.89864 151.241 272.482 16.4421 -127.33 0.767995 -1689.48 PRESSAVG: 2354500 832.789 -87.4066 61.7918 -87.4066 412 66.6105 54.1104 81.1749 -1261.4 GPRESSAVG: 2354500 832.896 -89.9685 42.9465 -83.1975 413.762 67.1441 70.2849 69.6992 -1263.83 ENERGY: 2354500 6361.4370 12298.7100 4986.2301 255.8446 -113433.8098 1106.8510 2.0610 0.0000 35535.8079 -52886.8682 311.3426 -88422.6761 -52701.2998 309.6467 -12393.8062 -252.6060 457357.8122 -5.5380 -5.7238 SMD 2354600 -25.9333 -3.03847 -17.1431 0 0 -71.2059 PRESSURE: 2354600 -11201.3 -297.154 18.4898 -297.154 -11933.5 -139.238 5.50244 -129.253 -12806.7 GPRESSURE: 2354600 623.162 -238.159 5.46685 -335.655 180.861 -59.7972 118.458 -43.4883 -1016.91 PRESSAVG: 2354600 814.488 -21.7327 45.0598 -21.7327 399.72 -12.8159 37.489 -1.58056 -1209.84 GPRESSAVG: 2354600 817.927 -18.3478 62.5277 -30.7383 403.108 -12.1521 17.99 -1.71958 -1213.52 ENERGY: 2354600 6374.0695 12392.0481 4929.4728 243.9561 -113171.0872 1217.2768 2.7046 0.0000 35108.9868 -52902.5725 307.6031 -88011.5593 -52720.3078 309.9129 -11980.5087 -70.9617 457658.7923 1.4556 2.5051 SMD 2354700 -25.4882 -2.61558 -17.4204 0 0 -52.012 PRESSURE: 2354700 -11436.6 118.884 85.0045 118.884 -12024.5 188.853 67.3197 193.025 -13046.1 GPRESSURE: 2354700 679.061 209.427 94.1852 78.1653 450.648 104.342 251.67 23.447 -1046.64 PRESSAVG: 2354700 700.765 -20.4991 76.0686 -20.4991 477.293 -52.8548 58.8884 -43.6657 -1218.78 GPRESSAVG: 2354700 712.811 -14.2408 65.7999 -26.8139 469.032 -52.909 56.9935 -48.133 -1213.47 ENERGY: 2354700 6421.2943 12329.1788 5025.9243 247.8320 -113439.0382 1368.6906 1.9851 0.0000 35128.8124 -52915.3206 307.7768 -88044.1330 -52732.1818 308.6861 -12169.0753 27.6909 456710.9080 -13.5741 -10.5418 SMD 2354800 -25.0146 -2.46281 -17.0809 0 0 -75.6694 PRESSURE: 2354800 -11717 210.634 81.6819 210.634 -11718.9 -417.73 64.0743 -407.407 -13170 GPRESSURE: 2354800 496.363 127.749 156.504 139.287 649.927 -202.387 107.534 -359.975 -1112.47 PRESSAVG: 2354800 829.02 84.5264 -19.1118 84.5264 438.973 -13.035 -37.1908 -3.69905 -1169.02 GPRESSAVG: 2354800 813.31 79.8616 -10.9389 94.1617 437.471 -20.6912 -37.1897 2.80781 -1165.79 ENERGY: 2354800 6288.9444 12273.9517 5013.6768 254.0583 -113275.0675 1211.7892 3.2674 0.0000 35228.8448 -53000.5351 308.6532 -88229.3799 -52807.4279 310.0052 -12201.9788 11.2722 456582.3225 32.9926 28.3311 SMD 2354900 -24.9767 -2.06492 -17.0215 0 0 -79.8681 PRESSURE: 2354900 -11405.4 -242.397 -72.3778 -242.397 -12399.1 -194.057 -99.9131 -179.96 -13490.4 GPRESSURE: 2354900 698.31 -139.08 78.6425 -225.259 11.7843 29.0908 48.1394 -96.6744 -1638.94 PRESSAVG: 2354900 843.488 -143.265 1.00521 -143.265 410.689 -8.32045 -23.2043 6.50544 -1161.57 GPRESSAVG: 2354900 842.718 -150.575 -2.11 -142.736 411.488 4.1249 -17.1011 2.71346 -1164.18 ENERGY: 2354900 6354.5692 12183.0243 5019.4369 257.1291 -113100.3537 1018.6719 4.0477 0.0000 35318.0144 -52945.4600 309.4345 -88263.4744 -52755.1341 308.4592 -12431.6462 -309.6160 457074.2608 30.8684 30.0084 SMD 2355000 -25.0915 -1.88805 -16.7074 0 0 -101.762 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2355000 -11060.7 -237.374 -97.1344 -237.374 -11193.3 -403.648 -117.706 -379.517 -13355.4 GPRESSURE: 2355000 941.7 -375.297 170.256 -270.148 833.199 -159.026 -115.916 -215.226 -1320.96 PRESSAVG: 2355000 700.103 -12.3944 42.196 -12.3944 412.79 -5.18131 14.8803 14.3377 -1125.09 GPRESSAVG: 2355000 703.402 -18.3683 38.4428 -8.21527 412.982 -5.23357 14.9289 11.7842 -1125.75 TIMING: 2355000 CPU: 54788, 0.0232429/step Wall: 54788, 0.0232429/step, 23.5334 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2355000 6288.5327 12256.0974 5047.8979 256.2502 -112943.4339 1071.9632 4.0735 0.0000 35073.5037 -52945.1153 307.2922 -88018.6190 -52764.3264 308.8536 -11869.8006 151.3126 457780.1099 -4.0654 -3.1209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2355000 WRITING COORDINATES TO DCD FILE AT STEP 2355000 WRITING COORDINATES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART VELOCITIES SMD 2355100 -25.0902 -1.81405 -17.2769 0 0 -62.2633 PRESSURE: 2355100 -11620.9 -73.0469 359.182 -73.0469 -11855.2 179.452 346.639 203.579 -13554.2 GPRESSURE: 2355100 523.011 -129.956 146.728 -189.716 243.884 55.0688 31.6505 225.75 -1269.84 PRESSAVG: 2355100 810.326 -120.685 47.9848 -120.685 421.574 104.508 31.8275 130.449 -1225.68 GPRESSAVG: 2355100 808.986 -104.769 44.5393 -124.009 428.067 94.1784 20.5201 136.652 -1220.16 ENERGY: 2355100 6412.3163 12194.9809 5097.1203 232.4502 -113487.9607 1448.2218 3.4448 0.0000 35166.3855 -52933.0409 308.1060 -88099.4265 -52752.6189 308.4495 -12343.4314 -167.6484 457296.1384 2.0734 5.6316 SMD 2355200 -25.5758 -2.3775 -17.4386 0 0 -51.0922 PRESSURE: 2355200 -11037.7 -39.3781 54.3341 -39.3781 -12321.1 -57.235 41.1965 -36.0844 -13645 GPRESSURE: 2355200 932.254 -16.6524 -71.856 17.4404 -163.817 56.3189 55.3148 -179.531 -1589.31 PRESSAVG: 2355200 754.818 -66.6358 60.0343 -66.6358 451.669 34.1342 45.8104 58.0801 -1181.45 GPRESSAVG: 2355200 761.559 -67.9613 60.9127 -53.5008 450.403 32.9612 59.9209 57.544 -1183.72 ENERGY: 2355200 6406.7431 12244.2245 5046.0553 239.2058 -113186.5081 1294.4554 2.5189 0.0000 35008.0047 -52945.3002 306.7184 -87953.3049 -52767.5283 308.6079 -12334.5933 -273.6260 456784.6605 8.3466 9.4142 SMD 2355300 -25.7829 -3.02441 -17.1991 0 0 -67.8076 PRESSURE: 2355300 -10976 -226.275 97.2592 -226.275 -11508.9 -71.6469 94.9093 -49.492 -12803.8 GPRESSURE: 2355300 1114.56 -40.3504 142.663 -152.267 797.741 -31.4994 310.07 -59.8195 -592.854 PRESSAVG: 2355300 781.791 -110.177 94.0146 -110.177 379.726 95.3758 97.0613 113.981 -1193.89 GPRESSAVG: 2355300 782.346 -112.822 95.7666 -118.841 380.97 99.1168 97.7497 121.335 -1193.71 ENERGY: 2355300 6319.9468 12249.5416 5076.3264 247.7182 -113429.5217 1387.0986 5.0183 0.0000 35077.1806 -53066.6910 307.3244 -88143.8717 -52891.0698 308.0781 -11762.9098 439.8167 455680.7238 -10.7910 -10.1311 SMD 2355400 -25.6802 -2.94042 -17.3188 0 0 -59.5579 PRESSURE: 2355400 -11170.7 -171.573 108.895 -171.573 -11959.8 22.9825 109.4 45.8201 -12951.4 GPRESSURE: 2355400 867.942 -56.5746 21.2873 -111.675 445.872 31.6961 -69.4753 175.008 -726.096 PRESSAVG: 2355400 788.753 -39.7593 94.1135 -39.7593 367.535 49.6656 95.2954 75.0093 -1166.28 GPRESSAVG: 2355400 781.399 -37.216 101.672 -50.714 369.789 58.0339 90.7173 75.9741 -1165.27 ENERGY: 2355400 6385.3026 12247.2285 4956.7487 251.2500 -113248.2914 1334.1355 3.6779 0.0000 35049.1928 -53020.7555 307.0792 -88069.9482 -52843.2784 308.5489 -12027.2806 195.9060 455658.9623 -3.3310 -4.6928 SMD 2355500 -25.767 -2.77421 -17.4945 0 0 -47.4208 PRESSURE: 2355500 -12447.9 -143.044 121.163 -143.044 -11709.3 -306.21 123.261 -284.123 -13484.3 GPRESSURE: 2355500 120.294 102.744 43.2223 -20.4761 240.692 -276.978 93.4996 -222.671 -1308.97 PRESSAVG: 2355500 698.954 -59.7079 36.0336 -59.7079 426.712 81.1166 36.7565 104.156 -1094.99 GPRESSAVG: 2355500 704.073 -57.7277 31.4434 -57.4844 424.626 73.3499 38.1367 100.209 -1096.37 ENERGY: 2355500 6385.9723 12348.3995 5001.7147 248.9108 -113152.2686 1115.8052 2.5250 0.0000 34981.2820 -53067.6591 306.4842 -88048.9411 -52886.6636 308.2669 -12547.1580 -315.9963 456449.1029 10.2237 10.7780 SMD 2355600 -25.5836 -3.09847 -17.9235 0 0 -17.6804 PRESSURE: 2355600 -11461.1 -259.84 79.3245 -259.84 -11842.8 -7.13215 70.8447 22.719 -13306 GPRESSURE: 2355600 1160.88 -471.748 70.6527 -304.1 352.475 99.1998 313.734 188.45 -886.974 PRESSAVG: 2355600 671.192 -113.828 -2.74032 -113.828 389.117 83.8743 -5.04511 107.62 -1077.35 GPRESSAVG: 2355600 667.639 -120.808 0.806644 -113.568 390.433 83.3952 7.87616 116.49 -1079.38 ENERGY: 2355600 6393.8439 12351.0637 4969.2249 253.2524 -112978.6288 1034.8221 2.9395 0.0000 34918.4785 -53055.0038 305.9340 -87973.4823 -52883.8917 308.1390 -12203.3115 208.7938 455513.1151 -5.6811 -7.1026 SMD 2355700 -25.3481 -3.21412 -17.9216 0 0 -17.8805 PRESSURE: 2355700 -12077.6 -171.181 -7.5779 -171.181 -12133.4 -68.3711 -17.9684 -47.1866 -13927.1 GPRESSURE: 2355700 297.177 -71.8992 -21.3471 -129.167 364.879 102.076 -214.063 -15.8268 -1558.29 PRESSAVG: 2355700 734.246 -84.6985 -33.7518 -84.6985 381.971 74.4062 -44.1302 103.406 -1125.34 GPRESSAVG: 2355700 734.41 -83.7485 -38.2548 -82.5298 373.148 77.1467 -49.2759 97.6653 -1129.1 ENERGY: 2355700 6414.8163 12314.6496 5009.9715 241.9482 -113472.4964 1328.1916 2.3859 0.0000 35081.0309 -53079.5024 307.3582 -88160.5333 -52889.6674 307.2919 -12712.6971 -298.7438 456286.2934 -3.0395 -7.1799 SMD 2355800 -24.7099 -3.23379 -17.8779 0 0 -20.9905 PRESSURE: 2355800 -10830.4 185.33 -337.185 185.33 -11423.4 -74.1398 -346.3 -57.5557 -12937.7 GPRESSURE: 2355800 1274.99 224.529 -138.27 169.537 924.281 -200.962 -87.3653 8.86385 -644.421 PRESSAVG: 2355800 707.602 -16.9903 -50.813 -16.9903 446.053 82.8573 -59.4357 100.817 -1180.1 GPRESSAVG: 2355800 701.598 -17.7333 -40.6682 -22.1651 453.183 80.9715 -67.8774 97.6455 -1183.37 ENERGY: 2355800 6290.0794 12238.6741 4989.1846 262.8233 -113517.4967 1481.7448 1.9733 0.0000 35180.9544 -53072.0627 308.2336 -88253.0171 -52887.4229 308.7128 -11730.4975 518.2840 455505.8422 -8.8146 -9.5288 SMD 2355900 -24.4017 -3.24388 -17.5048 0 0 -46.9792 PRESSURE: 2355900 -11467.1 -365.605 -126.557 -365.605 -10594.6 435.278 -128.538 452.815 -13093.8 GPRESSURE: 2355900 987.086 -237.49 -36.5283 -181.252 1225.03 427.018 8.9495 339.654 -1108.04 PRESSAVG: 2355900 634.459 -54.902 -71.6686 -54.902 522.585 103.434 -78.4965 120.557 -1175.59 GPRESSAVG: 2355900 646.981 -48.3638 -76.8489 -47.9024 519.43 111.011 -74.4911 125.588 -1172.91 ENERGY: 2355900 6346.6183 12277.8949 5013.9872 270.1989 -113469.7487 1361.7841 2.6504 0.0000 35166.3365 -53030.2782 308.1056 -88196.6148 -52840.5617 308.6725 -11718.4949 368.0248 455824.9832 -6.1824 -2.1681 SMD 2356000 -24.2767 -3.13567 -17.2585 0 0 -64.1649 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2356000 -11779.9 -415.529 -147.548 -415.529 -11414.3 314.593 -150.82 333.084 -13556 GPRESSURE: 2356000 501.518 -138.57 -61.3233 -290.667 739.995 306.467 -134.62 442.11 -1351.16 PRESSAVG: 2356000 595.198 -2.57562 -49.3175 -2.57562 627.72 196.285 -52.7991 212.274 -1259.14 GPRESSAVG: 2356000 585.393 2.57731 -63.7694 1.17359 623.038 187.066 -58.3299 206.623 -1242.97 TIMING: 2356000 CPU: 54811.1, 0.0231401/step Wall: 54811.1, 0.0231401/step, 23.423 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2356000 6339.5904 12329.5192 4962.9449 266.0477 -113445.3881 1268.7123 2.1274 0.0000 35252.6337 -53023.8125 308.8617 -88276.4463 -52836.9473 309.1765 -12250.0843 -36.5484 455873.7665 -12.0742 -11.5121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2356000 WRITING COORDINATES TO DCD FILE AT STEP 2356000 WRITING COORDINATES TO RESTART FILE AT STEP 2356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2356000 FINISHED WRITING RESTART VELOCITIES SMD 2356100 -24.9899 -2.93549 -17.5129 0 0 -46.5573 PRESSURE: 2356100 -11655.4 -68.9091 23.8362 -68.9091 -11828.7 181.395 32.5566 191.873 -12800.4 GPRESSURE: 2356100 421.142 80.2596 -5.93312 210.199 182.325 196.352 176.731 277.309 -876.968 PRESSAVG: 2356100 732.778 -116.055 38.2771 -116.055 477.987 122.351 40.174 138.601 -1127.02 GPRESSAVG: 2356100 738.154 -123.7 45.7335 -103.879 488.193 119.191 45.4934 140.369 -1129.76 ENERGY: 2356100 6466.0707 12268.3512 4993.9213 243.7898 -113237.1507 1165.2725 2.6281 0.0000 35181.7663 -52915.3508 308.2408 -88097.1171 -52736.7343 309.3390 -12094.8386 -91.1668 455692.2554 27.9149 32.1954 SMD 2356200 -25.7821 -2.76515 -17.6962 0 0 -33.8893 PRESSURE: 2356200 -11565.2 -412.921 -162.406 -412.921 -12181.7 328.641 -149.755 341.793 -13126.3 GPRESSURE: 2356200 585.206 -366.852 -62.8532 -238.556 -87.0143 230.79 11.9435 286.805 -1018.23 PRESSAVG: 2356200 699.361 -136.725 73.7711 -136.725 464.252 77.3432 82.23 91.7609 -1194.14 GPRESSAVG: 2356200 700.486 -132.885 68.2467 -154.106 466.68 74.4999 75.5249 89.9754 -1200.06 ENERGY: 2356200 6401.4671 12265.6175 4969.5549 252.6773 -113455.3813 1232.1006 2.8564 0.0000 35394.6848 -52936.4227 310.1062 -88331.1074 -52750.7327 309.3675 -12291.0708 -173.3472 455975.0218 -10.1761 -10.9659 LDB: ============= START OF LOAD BALANCING ============== 54860.1 LDB: ============== END OF LOAD BALANCING =============== 54860.1 SMD 2356300 -25.8438 -2.80361 -18.0549 0 0 -9.03939 PRESSURE: 2356300 -12015 27.0637 -113.761 27.0637 -11831.6 357.065 -92.1092 369.716 -12929 GPRESSURE: 2356300 705.578 -63.3065 -87.1242 143.425 562.323 391.405 -90.7964 485.89 -688.81 PRESSAVG: 2356300 695.191 -73.3224 22.6795 -73.3224 398.955 126.662 41.8746 138.328 -1135 GPRESSAVG: 2356300 690.008 -64.5885 26.8875 -78.2057 394.146 139.563 42.361 128.403 -1124.23 ENERGY: 2356300 6424.4279 12277.1238 5044.6635 266.6014 -113624.6609 1362.1071 2.4011 0.0000 35292.2037 -52955.1325 309.2083 -88247.3361 -52775.1040 309.7760 -12258.5322 193.0302 454831.6096 -13.6171 -13.3575 LDB: ============= START OF LOAD BALANCING ============== 54862.5 LDB: TIME 54862.5 LOAD: AVG 1.54169 MAX 1.58928 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25904 LDB: TIME 54862.5 LOAD: AVG 1.54169 MAX 1.58928 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25904 LDB: ============== END OF LOAD BALANCING =============== 54862.5 SMD 2356400 -25.4791 -2.65084 -17.639 0 0 -38.0019 PRESSURE: 2356400 -11941.9 -67.5786 138.845 -67.5786 -12293.5 -67.8634 141.64 -47.2779 -13934.3 GPRESSURE: 2356400 551.652 -299.326 -149.014 -87.296 115.748 7.31127 -52.3889 -12.4618 -1772.48 PRESSAVG: 2356400 707.492 -50.08 111.455 -50.08 316.477 73.0613 116.282 89.5504 -1102.62 GPRESSAVG: 2356400 705.244 -59.6459 108.962 -36.5891 316.914 67.7141 119.504 86.5296 -1111.78 ENERGY: 2356400 6540.5878 12287.4313 5060.2319 265.1135 -113168.9224 1013.6374 1.7573 0.0000 35065.2291 -52934.9341 307.2197 -88000.1631 -52764.1470 309.4785 -12723.2374 -368.3613 455758.0586 -26.2177 -29.8728 SMD 2356500 -25.1632 -2.34929 -17.653 0 0 -37.1032 PRESSURE: 2356500 -11366.5 -68.1607 29.7594 -68.1607 -11774.8 -94.8514 40.9423 -80.4741 -13285 GPRESSURE: 2356500 676.767 7.93456 -204.553 -121.44 564.793 10.1056 -122.84 -30.5329 -1218.25 PRESSAVG: 2356500 778.042 -51.0551 109.074 -51.0551 334.441 69.7438 115.289 89.0049 -1047.36 GPRESSAVG: 2356500 771.242 -55.8795 110.906 -65.1789 337.805 62.5658 117.166 106.734 -1053.19 ENERGY: 2356500 6446.8832 12335.9454 5039.4394 251.2296 -113564.3918 1243.9464 1.8892 0.0000 35328.5490 -52916.5095 309.5268 -88245.0586 -52729.8842 309.2860 -12142.1049 7.7690 454537.0637 21.7080 18.6198 SMD 2356600 -25.1925 -2.32064 -17.9885 0 0 -13.8581 PRESSURE: 2356600 -11267.9 -281.687 359.734 -281.687 -11795.8 -128.859 364.217 -103.266 -13730.6 GPRESSURE: 2356600 827.454 -167.65 149.224 -134.924 365.18 -307.342 32.7945 -200.298 -1492.86 PRESSAVG: 2356600 647.849 2.85798 112.604 2.85798 405.385 24.7394 116.983 45.7033 -1098.01 GPRESSAVG: 2356600 656.991 10.3918 108.964 2.98123 407.456 32.0125 108.931 38.5006 -1098.37 ENERGY: 2356600 6363.8263 12396.8307 5061.8804 252.1148 -113428.7995 1060.0734 2.9633 0.0000 35302.9954 -52988.1152 309.3029 -88291.1106 -52799.2120 309.9165 -12264.7867 -100.0762 453531.8904 -14.9263 -11.3088 SMD 2356700 -25.4034 -2.48241 -18.3111 0 -0 8.48221 PRESSURE: 2356700 -10685.3 -212.891 384.882 -212.891 -11458 219.988 382.461 240.406 -12781.1 GPRESSURE: 2356700 1178.37 -119.565 232.928 -48.207 759.22 173.694 183.134 153.665 -721.806 PRESSAVG: 2356700 701.695 -16.5892 31.1393 -16.5892 346.668 72.2447 36.5943 94.4239 -1100.85 GPRESSAVG: 2356700 696.007 -22.6347 42.1648 -4.22722 349.351 66.2731 45.6927 88.576 -1095.81 ENERGY: 2356700 6380.8641 12241.8798 5018.0673 258.9838 -113269.5329 1167.5811 3.2920 0.0000 35222.7052 -52976.1597 308.5994 -88198.8648 -52793.7765 309.7647 -11641.4402 405.2616 453483.9432 -17.4940 -16.8164 SMD 2356800 -25.2227 -2.49851 -18.4204 0 -0 16.0086 PRESSURE: 2356800 -11104.5 -166.036 -139.192 -166.036 -12002.4 175.071 -129.036 188.918 -13104.5 GPRESSURE: 2356800 803.347 -235.308 176.052 38.4464 98.3299 224.15 100.266 213.021 -1179.92 PRESSAVG: 2356800 696.304 -22.7662 98.7014 -22.7662 347.043 74.4788 104.356 92.7927 -1017.02 GPRESSAVG: 2356800 698.945 -22.2388 101.617 -29.5713 346.593 76.3215 105.108 97.4006 -1020.75 ENERGY: 2356800 6447.9367 12165.7968 4993.5290 266.6671 -113219.8298 1033.5646 2.6102 0.0000 35318.6618 -52991.0635 309.4401 -88309.7254 -52802.8818 309.6783 -12070.4381 -92.7471 454872.3113 8.7751 8.2621 SMD 2356900 -25.2817 -2.73204 -18.038 0 0 -10.628 PRESSURE: 2356900 -11528.4 -260.98 72.1414 -260.98 -12290.3 69.1606 97.9062 80.2755 -13245.2 GPRESSURE: 2356900 418.985 -255.023 367.315 -319.932 0.332974 90.1472 249.711 195.855 -1248.14 PRESSAVG: 2356900 785.059 -141.588 80.1838 -141.588 310.439 73.1814 101.211 85.356 -1128.39 GPRESSAVG: 2356900 789.832 -139.395 70.9508 -137.394 315.424 85.0803 106.833 85.6002 -1124.43 ENERGY: 2356900 6380.6360 12328.0144 5034.5651 244.4661 -113243.1494 1118.8789 1.9711 0.0000 35043.1425 -53091.4753 307.0262 -88134.6178 -52905.4079 308.8964 -12354.6589 -276.2750 455747.7818 -10.9626 -6.3922 SMD 2357000 -25.1324 -2.48532 -17.8097 0 0 -26.5585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2357000 -11425.5 149.072 119.467 149.072 -12101.7 155.806 136.289 163.499 -12664.2 GPRESSURE: 2357000 902.653 134.536 280.239 199.759 479.064 39.4978 211.445 171.279 -796.928 PRESSAVG: 2357000 696.985 -68.8914 187.854 -68.8914 532.653 26.37 210.783 34.6139 -1155.7 GPRESSAVG: 2357000 705.748 -72.8053 195.514 -69.0333 529.423 23.9524 197.389 29.6728 -1156.99 TIMING: 2357000 CPU: 54834.3, 0.0231611/step Wall: 54834.3, 0.0231611/step, 23.4377 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2357000 6324.2899 12333.0489 4997.7928 248.4978 -113363.8105 1120.0765 0.9803 0.0000 35203.8995 -53135.2249 308.4347 -88339.1244 -52944.9590 308.4477 -12063.7664 194.9296 454288.0790 24.6459 26.0610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2357000 WRITING COORDINATES TO DCD FILE AT STEP 2357000 WRITING COORDINATES TO RESTART FILE AT STEP 2357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2357000 FINISHED WRITING RESTART VELOCITIES SMD 2357100 -25.4475 -2.01349 -17.4092 0 0 -54.4575 PRESSURE: 2357100 -11802.1 -82.5279 186.327 -82.5279 -12274.9 375.864 191.932 389.787 -13286.7 GPRESSURE: 2357100 653.354 -154.291 119.51 -161.923 695.932 287.12 272.353 265.806 -1162.28 PRESSAVG: 2357100 771.007 -93.6315 169.317 -93.6315 352.857 134.304 183.816 145.559 -1136.78 GPRESSAVG: 2357100 758.74 -79.7559 164.585 -101.467 351.893 124.477 185.986 152.161 -1134.13 ENERGY: 2357100 6406.0804 12411.7402 5034.3248 244.0516 -113753.2601 1420.6551 1.6254 0.0000 35179.5033 -53055.2793 308.2209 -88234.7827 -52871.2347 309.2995 -12454.5494 62.3367 453777.5221 -4.3042 -7.8314 SMD 2357200 -25.3673 -2.15938 -17.2537 0 0 -65.3298 PRESSURE: 2357200 -11559.8 -400.196 234.825 -400.196 -11691.5 66.0592 234.939 77.7924 -13100.6 GPRESSURE: 2357200 781.314 -79.4499 327.569 -206.248 889.285 28.5645 164.495 28.5867 -1200.99 PRESSAVG: 2357200 801.169 -91.6125 192.472 -91.6125 414.939 90.2064 196.378 100.129 -1188.39 GPRESSAVG: 2357200 799.692 -100.197 186.488 -79.7847 410.715 91.8248 201.103 109.011 -1189.9 ENERGY: 2357200 6455.6817 12308.9752 5086.2626 256.1956 -113395.8876 1221.7923 2.4243 0.0000 34993.4089 -53071.1470 306.5905 -88064.5559 -52892.0384 309.5118 -12117.2874 156.5369 454554.2439 9.2408 6.8351 SMD 2357300 -24.959 -2.36276 -17.0464 0 0 -79.8008 PRESSURE: 2357300 -11126.7 -153.854 508.492 -153.854 -12029.9 423.218 503.118 428.849 -13079.9 GPRESSURE: 2357300 807.044 -127.912 411.749 -114.133 431.417 85.5848 370.847 149.337 -1233.56 PRESSAVG: 2357300 802.918 -98.0529 104.121 -98.0529 311.003 112.966 102.532 124.512 -1106.98 GPRESSAVG: 2357300 805.184 -103.63 114.23 -95.6985 311.422 106.932 101.05 127.551 -1110.09 ENERGY: 2357300 6412.3474 12333.8245 5017.9487 236.4560 -113623.2796 1283.8657 2.0822 0.0000 35300.6269 -53036.1284 309.2821 -88336.7553 -52845.7635 309.6305 -12078.8656 1.6329 454660.6193 2.3148 2.1726 SMD 2357400 -24.7249 -2.47496 -16.9179 0 0 -88.7988 PRESSURE: 2357400 -10899.9 -577.16 372.474 -577.16 -11928.1 394.796 370.958 395.579 -13338.1 GPRESSURE: 2357400 921.15 -214.8 329.759 -331.513 541.601 237.616 328.166 270.288 -1142.29 PRESSAVG: 2357400 854.51 -182.149 200.23 -182.149 291.974 14.366 196.266 17.5169 -1157.17 GPRESSAVG: 2357400 861.186 -180.258 191.8 -193.697 296.097 15.7021 200.583 3.63301 -1155.43 ENERGY: 2357400 6264.8725 12263.6695 5057.8326 246.6128 -113511.6925 1263.1995 1.9238 0.0000 35351.4543 -53062.1275 309.7275 -88413.5818 -52877.0269 309.6672 -12055.3925 106.8211 454146.2969 -3.5637 0.6177 SMD 2357500 -24.6231 -2.72131 -16.8121 0 0 -96.2207 PRESSURE: 2357500 -11050.5 -412.316 206.474 -412.316 -11510.3 298.066 211.712 293.857 -13155.9 GPRESSURE: 2357500 1126.2 -18.5301 454.648 5.96888 761.683 412.63 420.833 232.579 -643.605 PRESSAVG: 2357500 680.867 -87.4437 199.97 -87.4437 438.366 148.278 198.354 149.197 -1182.09 GPRESSAVG: 2357500 672.032 -80.6606 196.168 -78.0624 435.575 165.197 198.95 153.894 -1174.27 ENERGY: 2357500 6381.7884 12286.4620 5013.0441 241.3364 -113472.9755 1275.2832 2.8680 0.0000 35270.1931 -53002.0002 309.0155 -88272.1933 -52816.1828 309.7849 -11905.5808 414.7576 453627.6594 -20.9519 -22.2221 SMD 2357600 -25.1495 -2.60626 -17.1627 0 0 -71.9336 PRESSURE: 2357600 -11719.3 226.678 123.718 226.678 -11860.6 277.09 131.401 271.997 -13405.6 GPRESSURE: 2357600 731.416 311.426 124.678 82.3557 462.181 166.775 338.981 202.729 -1142.24 PRESSAVG: 2357600 747.536 38.5026 204.151 38.5026 465.049 84.6011 214.197 79.9963 -1228.53 GPRESSAVG: 2357600 754.833 23.7352 217.061 34.1613 458.504 72.1444 206.803 74.4895 -1234.04 ENERGY: 2357600 6350.1510 12331.4948 5044.4504 238.5298 -113604.1303 1262.9446 2.8175 0.0000 35340.6625 -53033.0797 309.6329 -88373.7422 -52854.7001 310.1950 -12328.5114 17.1206 454497.0056 -5.3167 -6.9022 SMD 2357700 -25.8147 -2.69049 -17.2542 0 0 -65.6469 PRESSURE: 2357700 -11451.5 221.458 254.531 221.458 -12063.8 317.11 260.288 312.17 -13372.7 GPRESSURE: 2357700 857.303 67.194 231.691 13.2655 498.02 243.205 121.47 280.931 -1191.8 PRESSAVG: 2357700 697.92 18.0417 111.888 18.0417 441.838 27.8759 118.377 21.1194 -1145.92 GPRESSAVG: 2357700 695.141 17.2116 106.978 18.4867 451.015 22.3547 115.954 32.0861 -1146 ENERGY: 2357700 6415.4354 12343.6760 5015.6836 255.2669 -113331.6304 1057.2712 0.9167 0.0000 35186.8802 -53056.5005 308.2856 -88243.3806 -52873.2721 309.6718 -12295.9977 54.5059 454829.4718 -2.0525 0.0523 SMD 2357800 -25.8594 -2.95501 -17.6248 0 0 -39.9612 PRESSURE: 2357800 -12459.6 -23.4023 128.329 -23.4023 -13214.8 -305.702 121.16 -297.192 -13825.2 GPRESSURE: 2357800 227.303 -192.436 249.023 -111.215 -503.481 -238.712 214.404 -142.086 -1558.05 PRESSAVG: 2357800 818.332 -1.97335 153.599 -1.97335 445.205 7.59596 151.524 10.1858 -1136.19 GPRESSAVG: 2357800 818.142 4.24655 155.118 -11.6367 442.761 16.1485 140.935 3.42441 -1138.94 ENERGY: 2357800 6482.1393 12309.9157 5028.8262 232.2351 -113332.4759 1014.5716 0.6131 0.0000 35183.6246 -53080.5502 308.2570 -88264.1748 -52900.5108 309.6930 -13166.5093 -611.4095 454817.0069 42.4482 40.6543 SMD 2357900 -25.3915 -2.75362 -17.2957 0 0 -62.8986 PRESSURE: 2357900 -11784.2 -66.9073 38.5056 -66.9073 -11572.2 -33.007 38.2396 -28.1287 -13030.8 GPRESSURE: 2357900 721.278 34.49 238.978 30.3042 575.376 -228.571 238.159 85.5128 -907.64 PRESSAVG: 2357900 817.912 38.2713 80.0323 38.2713 357.673 30.048 73.4283 36.6269 -1219 GPRESSAVG: 2357900 808.095 39.7343 71.3314 47.0409 358.337 30.6981 89.3234 37.2318 -1223.98 ENERGY: 2357900 6470.7443 12389.6072 5035.1846 245.9855 -113399.6290 1109.4606 0.8996 0.0000 35221.2335 -52926.5136 308.5865 -88147.7471 -52754.1008 309.7203 -12129.0533 129.6711 455114.4346 -14.4706 -19.1828 SMD 2358000 -25.3333 -2.30261 -16.8935 0 0 -90.9117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2358000 -11791.6 -230.333 216.772 -230.333 -11512.9 -125.478 217.283 -111.992 -13173.4 GPRESSURE: 2358000 573.95 -139.353 224.619 -107.925 384.267 40.3645 120.184 43.2075 -1246.35 PRESSAVG: 2358000 670.357 -61.5793 201.608 -61.5793 509.889 51.7322 199.433 60.9875 -1223.82 GPRESSAVG: 2358000 678.199 -56.9796 204.676 -71.1216 499.879 53.4442 193.907 68.2299 -1222.52 TIMING: 2358000 CPU: 54857.4, 0.0231266/step Wall: 54857.4, 0.0231266/step, 23.3964 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2358000 6453.1525 12289.8998 4990.7627 244.3775 -113352.9763 1206.3084 1.3856 0.0000 35302.1357 -52864.9540 309.2954 -88167.0897 -52682.8976 310.0893 -12159.2828 -96.0451 455712.9998 -14.5239 -14.8155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2358000 WRITING COORDINATES TO DCD FILE AT STEP 2358000 WRITING COORDINATES TO RESTART FILE AT STEP 2358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2358000 FINISHED WRITING RESTART VELOCITIES SMD 2358100 -25.0828 -2.30941 -17.3406 0 0 -59.9192 PRESSURE: 2358100 -11397 33.8379 -69.1506 33.8379 -10720.6 53.5574 -64.1431 61.9667 -13200.9 GPRESSURE: 2358100 982.312 -158.635 68.0886 -59.3036 1276.66 277.787 -31.8946 140.521 -1106.18 PRESSAVG: 2358100 657.199 -9.36525 137.831 -9.36525 540.509 48.2113 142.445 55.9726 -1143.69 GPRESSAVG: 2358100 651.699 -21.9467 145.636 -7.67542 540.423 41.4518 148.027 61.4972 -1137.29 ENERGY: 2358100 6455.4730 12357.1390 5017.5570 251.8188 -113691.7449 1430.2659 1.1891 0.0000 35352.5615 -52825.7406 309.7372 -88178.3021 -52638.5313 309.9439 -11772.8423 384.2638 455163.5900 18.0060 18.2791 SMD 2358200 -25.3353 -2.64563 -17.1427 0 0 -73.7378 PRESSURE: 2358200 -12274.8 28.3481 -71.2453 28.3481 -11752.4 -25.9548 -60.2259 -19.9571 -13605 GPRESSURE: 2358200 -25.2612 -97.3558 161.664 -242.164 318.277 166.72 157.142 272.4 -1544 PRESSAVG: 2358200 718.061 -136.213 130.416 -136.213 562.172 34.6146 141.309 42.0482 -1276.06 GPRESSAVG: 2358200 721.863 -125.907 134.352 -127.457 568.333 37.1496 133.789 28.2946 -1284.11 ENERGY: 2358200 6445.0543 12431.2627 5021.7074 247.7689 -113136.9801 903.9041 2.2575 0.0000 35254.7222 -52830.3030 308.8799 -88085.0252 -52648.2634 311.0994 -12544.0906 -416.9961 455433.7230 1.3919 2.0303 SMD 2358300 -25.4974 -2.79242 -17.6653 0 0 -37.496 PRESSURE: 2358300 -11118 -93.0702 98.071 -93.0702 -11044.3 -69.4444 106.12 -68.6555 -13367.9 GPRESSURE: 2358300 764.264 -67.6705 245.661 -132.17 626.859 -13.6267 112.813 49.4429 -1206.11 PRESSAVG: 2358300 655.571 -61.4598 120.555 -61.4598 519.174 -52.2262 128.304 -49.76 -1153.37 GPRESSAVG: 2358300 657.459 -59.6721 111.21 -63.1084 517.025 -45.3158 137.212 -62.7655 -1147.99 ENERGY: 2358300 6401.0948 12283.4989 5093.7840 253.0904 -113215.3504 1059.7031 1.2895 0.0000 35241.1743 -52881.7153 308.7613 -88122.8896 -52696.0214 310.2824 -11843.3940 61.6708 454650.0558 7.1257 8.8327 SMD 2358400 -25.844 -2.96372 -17.8006 0 0 -28.1639 PRESSURE: 2358400 -10715.1 210.55 -53.0566 210.55 -11740.6 101.573 -51.4118 100.282 -13949.8 GPRESSURE: 2358400 1036.72 226.353 -55.3293 -71.865 209.054 118.265 -116.783 54.2198 -1750.44 PRESSAVG: 2358400 685.785 -22.6445 123.139 -22.6445 469.786 -85.0504 130.252 -85.0592 -1186.29 GPRESSAVG: 2358400 687.142 -18.4808 120.083 -28.9011 468.343 -90.8061 132.573 -67.6767 -1185.84 ENERGY: 2358400 6432.5466 12324.7061 5047.6764 232.4213 -113391.5263 1093.9034 1.3035 0.0000 35483.0890 -52775.8799 310.8808 -88258.9689 -52591.9762 309.9415 -12135.1580 -168.2217 455017.4606 -10.2414 -10.1167 SMD 2358500 -25.783 -3.32192 -17.8229 0 0 -26.6901 PRESSURE: 2358500 -12110.7 -102.344 -366.594 -102.344 -11812 65.0905 -374.482 65.0347 -13563.9 GPRESSURE: 2358500 313.229 117.516 -241.843 -0.112905 627.668 -78.7754 -342.163 59.6229 -1340.13 PRESSAVG: 2358500 805.427 -62.2854 118.98 -62.2854 475.614 49.1379 121.91 42.2951 -1269.69 GPRESSAVG: 2358500 807.709 -73.8208 118.31 -60.8219 482.968 43.268 122.715 31.7538 -1271.84 ENERGY: 2358500 6465.4452 12370.6403 5042.5164 250.5136 -113584.1432 1295.7211 2.9161 0.0000 35371.0468 -52785.3437 309.8991 -88156.3906 -52598.5355 311.0437 -12495.5327 -133.0772 454751.6851 3.7827 6.2805 SMD 2358600 -25.7655 -3.25689 -17.3771 0 0 -57.7326 PRESSURE: 2358600 -11272.3 -626.723 -307.709 -626.723 -11616.7 -1.5962 -300.117 -5.7618 -13270 GPRESSURE: 2358600 658.75 -243.98 -87.2769 -288.818 589.028 167.579 -332.029 58.3367 -1231.39 PRESSAVG: 2358600 783.818 -42.2477 42.681 -42.2477 421.468 68.0848 44.2994 68.7279 -1243.11 GPRESSAVG: 2358600 790.291 -39.5273 40.1505 -38.6899 415.194 74.5493 52.4754 69.8397 -1252.22 ENERGY: 2358600 6495.5501 12313.0590 5048.4750 243.3683 -113362.3493 1278.3324 1.8105 0.0000 35183.8518 -52797.9022 308.2590 -87981.7540 -52611.1999 310.7466 -12053.0162 5.4612 456396.9908 -12.6078 -15.5779 SMD 2358700 -25.8725 -3.18164 -16.9722 0 0 -85.9305 PRESSURE: 2358700 -11183.4 -349.158 -96.6953 -349.158 -12039.4 -157.147 -95.1061 -151.284 -12662.4 GPRESSURE: 2358700 717.39 -145.255 -88.5294 -128.13 275.879 -224.943 -41.2766 -239.73 -792.174 PRESSAVG: 2358700 694.022 -94.8957 8.39059 -94.8957 495.855 48.7164 15.1678 47.9693 -1214.79 GPRESSAVG: 2358700 685.507 -94.3662 12.9517 -93.1858 501.907 47.2624 -1.49384 50.3129 -1202.55 ENERGY: 2358700 6399.5785 12261.2627 5037.8695 250.6146 -113364.5346 1362.1615 0.8506 0.0000 35416.1968 -52636.0003 310.2947 -88052.1971 -52455.3919 310.7228 -11961.7478 67.0319 456258.2468 -8.3058 -5.0461 SMD 2358800 -25.7558 -3.16333 -16.9328 0 0 -88.737 PRESSURE: 2358800 -10985.6 -16.922 -386.796 -16.922 -11333.6 -429.981 -384.819 -434.377 -13169.1 GPRESSURE: 2358800 1307.76 -35.8714 -97.5649 12.0492 780.597 -212.888 -105.153 -305.888 -917.048 PRESSAVG: 2358800 733.396 12.8683 53.5861 12.8683 467.469 49.378 56.9307 49.9709 -1156.23 GPRESSAVG: 2358800 738.409 8.15831 59.8469 13.0764 458.382 45.0658 68.3281 49.5111 -1163.42 ENERGY: 2358800 6448.3621 12202.4184 4995.4434 250.2752 -113317.2146 1262.9061 0.5650 0.0000 35419.6038 -52737.6406 310.3245 -88157.2444 -52552.1588 310.3395 -11829.4451 390.4346 456218.0734 14.8773 11.1228 SMD 2358900 -25.2385 -2.77474 -17.3364 0 0 -60.7662 PRESSURE: 2358900 -10989.9 -86.726 -3.66339 -86.726 -11804.5 -138.067 -6.27124 -146.602 -13669.8 GPRESSURE: 2358900 1211.15 37.9526 54.1466 96.5373 514.926 -55.8947 188.589 -45.1203 -1188.29 PRESSAVG: 2358900 716.547 47.4452 25.2149 47.4452 368.331 33.8079 24.3636 26.7744 -1138.45 GPRESSAVG: 2358900 710.412 56.0353 32.7271 40.3161 364.356 43.4089 12.4285 25.4321 -1127.91 ENERGY: 2358900 6370.7203 12301.9275 5029.2803 252.1797 -113262.3583 1362.0215 1.3809 0.0000 35207.0300 -52737.8182 308.4621 -87944.8482 -52551.7454 310.6097 -12154.7510 179.2642 456315.7678 -17.8569 -17.7140 SMD 2359000 -25.5944 -2.12694 -17.2494 0 0 -66.8797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2359000 -11359.2 -207.881 161.844 -207.881 -11802.8 -373.546 166.563 -389.782 -13259.5 GPRESSURE: 2359000 552.366 -119.058 258.631 -50.2656 349.845 -229.129 124.036 -204.956 -1031.46 PRESSAVG: 2359000 762.721 -62.3139 -58.449 -62.3139 542.19 92.928 -63.8464 84.9208 -1240.95 GPRESSAVG: 2359000 763.587 -69.6238 -65.8418 -57.2772 553.249 75.0908 -53.2294 97.1388 -1248.38 TIMING: 2359000 CPU: 54880.7, 0.0232431/step Wall: 54880.7, 0.0232431/step, 23.5078 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2359000 6406.3977 12299.7017 5061.0410 255.7200 -113826.2360 1475.3270 0.9476 0.0000 35504.7361 -52822.3649 311.0704 -88327.1010 -52630.9622 309.7939 -12140.4804 -43.0841 455776.2463 21.3212 22.8196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2359000 WRITING COORDINATES TO DCD FILE AT STEP 2359000 WRITING COORDINATES TO RESTART FILE AT STEP 2359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2359000 FINISHED WRITING RESTART VELOCITIES SMD 2359100 -24.8772 -2.3022 -17.5314 0 0 -47.3596 PRESSURE: 2359100 -11584.2 167.599 -281.032 167.599 -11706.9 -417.507 -282.109 -419.73 -13393.8 GPRESSURE: 2359100 604.084 261.781 -178.556 352.83 313.342 -202.059 103.988 -281.452 -1310.98 PRESSAVG: 2359100 743.512 -21.1185 -101.101 -21.1185 416.464 17.0796 -99.1919 8.25458 -1176.8 GPRESSAVG: 2359100 740.529 -20.8766 -110.743 -19.418 419.961 23.6208 -114.387 4.74609 -1170.88 ENERGY: 2359100 6448.0014 12270.2691 5068.6566 255.3452 -113612.9026 1296.4676 0.4715 0.0000 35388.6722 -52885.0190 310.0535 -88273.6912 -52703.8997 310.4479 -12228.2791 -131.1857 457227.6578 -5.6085 -3.4650 SMD 2359200 -24.803 -2.98591 -17.4302 0 0 -54.4586 PRESSURE: 2359200 -11442.8 -216.892 -228.415 -216.892 -11863 -322.34 -230.825 -319.475 -13680.5 GPRESSURE: 2359200 907.638 -85.5388 -153.648 -101.958 246.226 -219.862 -78.9196 -96.7713 -1413.05 PRESSAVG: 2359200 737.579 -59.0926 -7.6699 -59.0926 394.233 -71.8006 -8.01206 -71.7078 -1225.5 GPRESSAVG: 2359200 739.884 -51.6226 3.13672 -73.9918 379.752 -63.3908 3.40257 -75.9142 -1219.89 ENERGY: 2359200 6419.8771 12157.5183 5097.7504 266.0966 -113488.1775 1388.0421 0.6509 0.0000 35229.4548 -52928.7873 308.6586 -88158.2421 -52749.1053 309.5716 -12328.7609 -86.3940 457269.7201 -31.2277 -33.4196 SMD 2359300 -25.323 -3.26012 -17.7219 0 0 -34.2592 PRESSURE: 2359300 -11870.5 -287.122 38.3511 -287.122 -12211.7 -186.81 33.6376 -173.89 -13929.7 GPRESSURE: 2359300 281.608 -108.862 -3.38259 -104.102 232.075 -153.669 225.942 -91.159 -1616.77 PRESSAVG: 2359300 811.284 -27.872 -84.2511 -27.872 551.506 5.46472 -90.0526 13.1995 -1208.89 GPRESSAVG: 2359300 807.344 -29.0465 -88.5245 -20.6927 560.643 3.91086 -83.1347 11.8689 -1214.28 ENERGY: 2359300 6434.3026 12328.2321 5064.9544 243.3802 -113435.5863 1193.2793 0.7195 0.0000 35328.3570 -52842.3613 309.5251 -88170.7183 -52654.2236 309.3992 -12670.6276 -367.6951 458282.5803 51.2991 51.2342 SMD 2359400 -25.5495 -3.14562 -17.736 0 0 -33.3482 PRESSURE: 2359400 -10940.8 -112.191 -27.0747 -112.191 -11716.9 -14.6817 -37.6529 -2.88506 -13437.6 GPRESSURE: 2359400 1053.02 -120.421 262.002 -117.655 606.346 61.0782 150.996 81.34 -1064.29 PRESSAVG: 2359400 802.107 -81.1317 104.903 -81.1317 450.273 50.0005 96.7631 61.837 -1243.1 GPRESSAVG: 2359400 796.844 -92.2216 110.251 -71.1482 457.051 48.6061 89.7992 59.5164 -1243.34 ENERGY: 2359400 6326.9274 12381.9589 5110.9440 246.6925 -113544.0761 1348.7895 0.8755 0.0000 35433.0099 -52694.8784 310.4420 -88127.8883 -52506.2095 309.9000 -12031.7557 198.3588 456076.7470 3.0927 3.5170 SMD 2359500 -25.6185 -2.47369 -17.2373 0 0 -68.0708 PRESSURE: 2359500 -11594.1 103.233 0.29278 103.233 -12093.6 -20.8695 -8.72679 -17.3266 -14090.8 GPRESSURE: 2359500 371.27 -92.7892 -66.5015 -34.5683 245.329 275.748 124.539 97.1565 -1645.95 PRESSAVG: 2359500 650.049 -72.6622 38.2908 -72.6622 542.344 35.0677 27.3631 44.0206 -1270.43 GPRESSAVG: 2359500 652.161 -61.588 33.7979 -87.401 541.652 36.8909 21.6727 40.5422 -1280.52 ENERGY: 2359500 6442.7177 12094.1758 5150.7119 266.7527 -113416.8975 1119.1107 0.7495 0.0000 35484.2654 -52858.4138 310.8911 -88342.6792 -52672.6114 311.0540 -12592.8256 -343.1174 457042.9010 -26.0118 -28.9008 SMD 2359600 -25.5475 -1.98077 -17.0738 0 0 -79.4981 PRESSURE: 2359600 -10966.7 412.831 -320.092 412.831 -11962.7 -238.406 -305.447 -247.9 -13617 GPRESSURE: 2359600 899.897 165.344 -280.79 318.394 356.985 -53.2084 -200.571 30.1925 -1001.48 PRESSAVG: 2359600 664.675 -7.21187 151.222 -7.21187 534.056 73.8617 153.962 71.3641 -1250.03 GPRESSAVG: 2359600 664.946 -9.45736 144.664 3.61071 524.008 68.4239 145.475 81.2053 -1242.49 ENERGY: 2359600 6398.0215 12185.7686 5085.6946 261.7369 -113716.9106 1436.2157 1.0256 0.0000 35487.3318 -52861.1160 310.9179 -88348.4478 -52673.4736 310.1700 -12182.1303 85.1348 456012.3933 -17.0990 -17.8463 SMD 2359700 -25.0887 -1.80809 -16.84 0 0 -95.8085 PRESSURE: 2359700 -10990.6 93.2433 27.1638 93.2433 -11588.2 55.5273 23.4188 57.1486 -13305.3 GPRESSURE: 2359700 829.159 -139.436 119.659 5.67961 763.521 -33.0636 220.358 155.658 -1125.77 PRESSAVG: 2359700 809.011 -34.0483 47.7006 -34.0483 483.374 77.3599 49.7262 74.6563 -1287.52 GPRESSAVG: 2359700 810.601 -33.1814 61.4798 -32.602 483.821 73.5428 54.6042 60.1728 -1288.99 ENERGY: 2359700 6335.4428 12297.9163 5117.5458 247.5569 -113017.3153 1078.2173 1.7787 0.0000 35072.7016 -52866.1561 307.2852 -87938.8577 -52675.6103 309.3981 -11961.3433 155.6376 456733.4613 1.6220 1.8109 SMD 2359800 -25.1901 -2.23353 -17.0254 0 0 -83.0012 PRESSURE: 2359800 -11149.1 3.28282 -111.794 3.28282 -11153.6 150.96 -116.968 148.073 -12679.5 GPRESSURE: 2359800 623.64 -152.328 -175.424 -35.9618 933.01 74.7967 175.733 297.638 -781.984 PRESSAVG: 2359800 744.243 -49.0591 48.349 -49.0591 507.774 158.934 46.7785 155.151 -1313.87 GPRESSAVG: 2359800 742.501 -46.062 47.8438 -48.8229 513.36 161.794 54.3482 153.097 -1317.18 ENERGY: 2359800 6362.3585 12378.4597 5056.4402 291.4772 -113519.6314 1365.5990 0.5913 0.0000 35197.1175 -52867.5880 308.3753 -88064.7055 -52688.6598 309.7407 -11660.7348 258.2223 455960.4708 -20.6189 -20.4405 SMD 2359900 -25.7065 -2.49058 -17.4184 0 0 -55.762 PRESSURE: 2359900 -11777.2 -205.932 256.12 -205.932 -11410.4 386.626 255.029 386.765 -13755.1 GPRESSURE: 2359900 285.973 -189.87 162.826 -210.982 457.155 262.592 36.4625 380.933 -1721.6 PRESSAVG: 2359900 676.738 -33.5441 29.0564 -33.5441 569.22 13.0107 26.3724 10.0049 -1182.51 GPRESSAVG: 2359900 681.575 -30.5541 21.3984 -35.8584 560.907 12.4762 33.9485 17.844 -1175.88 ENERGY: 2359900 6413.6782 12264.4512 5064.7498 263.4103 -113291.4040 1232.1615 0.4419 0.0000 35229.7174 -52822.7938 308.6609 -88052.5112 -52635.0425 309.5082 -12314.2347 -326.1580 456734.0331 21.1502 22.1990 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2360000 -25.7674 -2.826 -17.9327 0 0 -20.1008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2360000 -11218.8 17.1291 -44.682 17.1291 -11432.5 552.933 -45.2495 557.895 -13848 GPRESSURE: 2360000 979.527 70.6752 103.738 151.556 694.096 293.56 -128.222 455.349 -1266.74 PRESSAVG: 2360000 641.91 -18.1054 38.8296 -18.1054 558.77 148.509 46.3566 148.22 -1262.77 GPRESSAVG: 2360000 646.351 -17.9613 46.883 -15.1429 563.595 150.667 28.3191 143.934 -1256.88 TIMING: 2360000 CPU: 54903.9, 0.0232435/step Wall: 54903.9, 0.0232435/step, 23.5017 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360000 6386.4727 12263.9172 5103.9469 244.5402 -113637.4545 1252.2459 1.0926 0.0000 35513.6418 -52871.5971 311.1484 -88385.2389 -52683.4438 310.0949 -12166.4361 135.6272 455708.0296 -20.6973 -15.6449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2360000 WRITING COORDINATES TO DCD FILE AT STEP 2360000 WRITING COORDINATES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART VELOCITIES SMD 2360100 -25.8942 -2.99125 -18.3888 0 -0 11.5193 PRESSURE: 2360100 -11249.9 -203.001 201.246 -203.001 -11646.5 36.0334 202.686 44.9016 -13794.8 GPRESSURE: 2360100 834.713 122.689 176.685 -19.7275 725.635 73.5291 230.371 98.2077 -1293.6 PRESSAVG: 2360100 695.549 -2.14704 104.929 -2.14704 508.679 84.0969 106.07 92.1297 -1217.15 GPRESSAVG: 2360100 690.029 -6.96106 99.6486 -0.208197 510.116 91.2048 116.392 100.164 -1211.66 ENERGY: 2360100 6311.9736 12296.3447 5036.6046 244.0884 -113030.3277 1000.6082 1.8143 0.0000 35293.9841 -52844.9099 309.2239 -88138.8940 -52648.5223 309.7600 -12230.4439 88.9177 455131.7934 -4.3074 -3.8376 SMD 2360200 -25.9737 -3.12551 -18.6284 0 -0 28.0949 PRESSURE: 2360200 -12226.9 -213.031 153.098 -213.031 -11961.4 206.553 163.651 216.133 -13962.1 GPRESSURE: 2360200 372.127 40.502 132.648 -112.394 264.241 159.665 162.464 217.628 -1491.23 PRESSAVG: 2360200 755.115 -1.51586 143.344 -1.51586 501.327 137.588 150.431 145.544 -1226.11 GPRESSAVG: 2360200 754.276 3.97769 132.606 -11.2527 498.945 127.641 155.389 151.047 -1234.17 ENERGY: 2360200 6358.5200 12234.9096 5117.5446 247.7116 -113310.7466 1178.3118 0.9304 0.0000 35341.1672 -52831.6514 309.6373 -88172.8185 -52644.6057 309.5965 -12716.7739 -284.9556 456333.9466 10.1103 6.3501 LDB: ============= START OF LOAD BALANCING ============== 54952.9 LDB: ============== END OF LOAD BALANCING =============== 54952.9 SMD 2360300 -25.5722 -3.44022 -18.449 0 -0 15.5599 PRESSURE: 2360300 -11836.5 -129.605 -178.301 -129.605 -11340.9 -42.0887 -179.632 -37.7086 -13950.8 GPRESSURE: 2360300 630.383 -121.792 -137.962 117.699 667.774 85.4763 -338.807 19.2366 -1490.03 PRESSAVG: 2360300 692.551 56.4056 54.1172 56.4056 590.634 60.571 56.6496 70.4461 -1308.22 GPRESSAVG: 2360300 690.715 51.3337 68.2418 61.7896 582.738 72.8404 38.2988 65.2883 -1307.52 ENERGY: 2360300 6325.0192 12424.8752 5108.1332 242.2552 -113437.8744 1334.6542 0.3957 0.0000 35075.4814 -52927.0603 307.3096 -88002.5417 -52735.8365 309.2522 -12376.0581 -63.9574 456649.0681 -8.3460 -11.3541 LDB: ============= START OF LOAD BALANCING ============== 54955.2 LDB: TIME 54955.2 LOAD: AVG 1.54264 MAX 1.58338 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25885 LDB: TIME 54955.2 LOAD: AVG 1.54264 MAX 1.58338 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25885 LDB: ============== END OF LOAD BALANCING =============== 54955.2 SMD 2360400 -25.2639 -3.19865 -18.2716 0 -0 3.16615 PRESSURE: 2360400 -11884.3 340.358 -93.8664 340.358 -11207 4.58362 -99.556 4.36339 -14028.7 GPRESSURE: 2360400 522.699 376.701 -96.914 334.646 557.383 103.65 -156.523 37.9446 -1649.17 PRESSAVG: 2360400 580.463 52.1564 -3.49782 52.1564 618.169 201.962 -6.07929 204.007 -1173.97 GPRESSAVG: 2360400 580.744 45.2782 -3.88754 57.6099 616.067 191.566 -0.521246 203.661 -1174.76 ENERGY: 2360400 6385.0328 12185.5700 5053.7321 229.0930 -113469.9248 1333.7792 0.5984 0.0000 35435.7240 -52846.3952 310.4658 -88282.1192 -52661.1111 309.3724 -12373.3640 -189.6969 455845.2292 8.2198 7.3497 SMD 2360500 -25.2665 -2.79633 -18.1551 0 0 -4.99288 PRESSURE: 2360500 -11663.3 -185.687 121.389 -185.687 -11603 121.348 118.974 114.514 -13209.6 GPRESSURE: 2360500 446.171 106.644 29.021 -41.8498 365.027 -8.75124 130.842 163.535 -1169.49 PRESSAVG: 2360500 685.765 67.7696 -40.2328 67.7696 564.493 92.8235 -44.5656 92.8776 -1286.99 GPRESSAVG: 2360500 681.347 70.7147 -45.0366 61.8887 574.385 91.3762 -28.9609 94.6056 -1291.74 ENERGY: 2360500 6262.1629 12430.5573 5050.6141 243.0829 -113272.9831 1038.7739 0.6257 0.0000 35323.4489 -52923.7174 309.4821 -88247.1663 -52730.8489 309.6368 -12158.6150 -119.4303 455984.6087 -12.2452 -12.0021 SMD 2360600 -25.5811 -2.09462 -18.2294 0 -0 0.0976142 PRESSURE: 2360600 -11651.6 -95.111 99.617 -95.111 -11456 26.61 104.382 28.1505 -13395.2 GPRESSURE: 2360600 741.562 186.309 142.537 126.903 577.9 179.363 -50.7411 -3.65419 -1201.82 PRESSAVG: 2360600 615.6 36.073 11.0712 36.073 503.978 155.002 6.01303 153.465 -1145.15 GPRESSAVG: 2360600 627.3 49.9063 12.1415 27.4204 506.607 164.109 2.11122 149.143 -1150 ENERGY: 2360600 6408.1079 12241.9528 5078.6013 225.6251 -113532.3538 1321.2840 0.8596 0.0000 35378.7120 -52877.2112 309.9663 -88255.9232 -52686.3666 310.4609 -12167.5964 39.2136 455956.2557 -8.5230 -5.3644 SMD 2360700 -25.324 -2.03138 -17.5718 0 0 -45.6596 PRESSURE: 2360700 -12223.2 62.738 -85.0615 62.738 -11581.8 246.254 -83.0536 256.632 -14167.7 GPRESSURE: 2360700 209.825 -36.2636 -148.123 23.8587 302.389 146.942 -117.41 134.618 -2062.63 PRESSAVG: 2360700 644.222 -13.97 -77.8784 -13.97 574.18 71.1788 -67.8621 78.7664 -1235.02 GPRESSAVG: 2360700 638.164 -28.0204 -82.5919 -5.03658 570.014 60.0025 -76.4075 79.8668 -1231.63 ENERGY: 2360700 6412.3036 12206.6387 5009.0814 251.6731 -113023.0777 962.1444 0.6077 0.0000 35285.2308 -52895.3979 309.1472 -88180.6287 -52707.4830 310.3038 -12657.5721 -516.8046 457910.2318 -5.5410 -7.8174 SMD 2360800 -24.5777 -2.18225 -17.388 0 0 -58.5042 PRESSURE: 2360800 -11414 -17.271 75.1686 -17.271 -11511.9 72.494 57.5169 78.2329 -12840.7 GPRESSURE: 2360800 676.246 130.172 118.75 -201.537 653.374 -47.5504 25.1772 38.277 -903.642 PRESSAVG: 2360800 640.127 18.716 -68.1048 18.716 678.569 212.769 -75.3105 221.687 -1260.3 GPRESSAVG: 2360800 641.242 15.0674 -58.553 6.98412 682.229 227.81 -83.6045 212.011 -1253.26 ENERGY: 2360800 6376.3402 12380.2131 5100.8399 241.7891 -113292.0872 1138.6978 1.0876 0.0000 35222.2982 -52830.8213 308.5959 -88053.1195 -52648.0896 309.3329 -11922.1871 141.9925 456262.2320 19.4660 23.4021 SMD 2360900 -24.4854 -2.76928 -17.6684 0 0 -39.0862 PRESSURE: 2360900 -11519.8 -337.453 -175.83 -337.453 -12036.2 136.357 -183.932 142.888 -12959.9 GPRESSURE: 2360900 804.847 -55.1779 43.3604 -283.513 614.598 88.0435 -207.043 148.064 -989.141 PRESSAVG: 2360900 492.623 -88.5304 17.1709 -88.5304 584.536 165.777 4.56706 170.133 -1172.07 GPRESSAVG: 2360900 484.595 -80.5495 15.4743 -81.6836 590.901 156.39 18.4081 175.534 -1175.17 ENERGY: 2360900 6338.3240 12253.0857 5081.3680 236.3316 -113470.0650 1354.8829 1.0049 0.0000 35466.1347 -52738.9334 310.7322 -88205.0680 -52557.6081 310.7678 -12171.9684 143.4347 455716.9011 -31.6386 -33.2263 SMD 2361000 -24.9292 -3.19865 -17.8958 0 0 -23.3563 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2361000 -11383.6 -87.388 22.9237 -87.388 -11819.9 167.315 30.258 172.043 -13155.8 GPRESSURE: 2361000 549.714 -47.3207 30.7283 75.0219 592.331 287.607 44.4922 32.6043 -1124.97 PRESSAVG: 2361000 508.321 -47.7339 -28.1356 -47.7339 701.041 224.388 -26.6678 233.843 -1171.03 GPRESSAVG: 2361000 520.232 -58.4933 -32.6473 -40.1026 693.528 226.911 -30.1327 234.44 -1177.67 TIMING: 2361000 CPU: 54927.1, 0.0231806/step Wall: 54927.1, 0.0231806/step, 23.4317 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2361000 6404.6402 12459.6378 5051.0907 254.4849 -113230.1656 1106.2530 1.0206 0.0000 35254.6970 -52698.3414 308.8797 -87953.0384 -52515.0674 311.4976 -12119.7724 5.6911 455835.6281 12.7779 12.0285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2361000 WRITING COORDINATES TO DCD FILE AT STEP 2361000 WRITING COORDINATES TO RESTART FILE AT STEP 2361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2361000 FINISHED WRITING RESTART VELOCITIES SMD 2361100 -25.3638 -3.20853 -18.1694 0 0 -4.4216 PRESSURE: 2361100 -11439.8 -253.011 308.519 -253.011 -11856.6 681.973 313.384 678.783 -13537.4 GPRESSURE: 2361100 850.974 -191.294 138.956 -258.335 297.251 418.328 118.254 284.102 -1493.67 PRESSAVG: 2361100 635.16 -73.8024 69.149 -73.8024 700.846 212.149 72.3691 213.994 -1280.8 GPRESSAVG: 2361100 639.98 -61.3579 66.6306 -72.2864 701.62 205.596 76.7101 207.837 -1275.4 ENERGY: 2361100 6418.4679 12394.3321 5074.2495 236.6186 -113353.2492 1113.8594 0.8484 0.0000 35474.7363 -52640.1371 310.8076 -88114.8734 -52459.7925 310.8632 -12277.8997 -115.1500 456942.5653 18.4020 22.0676 SMD 2361200 -25.8114 -2.70263 -18.1833 0 0 -3.52442 PRESSURE: 2361200 -11847.2 68.1991 -52.5763 68.1991 -11320.2 358.649 -34.2483 354.852 -13377.2 GPRESSURE: 2361200 605.383 -147.018 -208.389 -46.7194 862.45 258.454 -2.08261 238.332 -1150.15 PRESSAVG: 2361200 530.989 -115.922 19.1335 -115.922 587.322 162.549 25.3286 159.196 -1186.39 GPRESSAVG: 2361200 523.268 -116.519 26.0647 -125.669 587.159 174.929 16.3939 160.899 -1182.87 ENERGY: 2361200 6353.0011 12351.7176 5067.5272 251.0795 -113100.6059 1129.5680 0.8153 0.0000 35297.4963 -52649.4008 309.2547 -87946.8971 -52462.5118 311.1114 -12181.5609 105.8947 456385.3137 -22.6935 -24.1468 SMD 2361300 -25.1289 -2.3377 -18.1253 0 0 -7.62506 PRESSURE: 2361300 -11709.8 -344.677 -47.1135 -344.677 -11524 305.801 -35.2359 307.155 -13372.6 GPRESSURE: 2361300 700.917 -347.973 189.725 -404.492 735.385 137.679 95.4999 -5.49493 -1113.83 PRESSAVG: 2361300 545.19 6.07173 33.8062 6.07173 692.133 237.017 51.5383 232.468 -1190.97 GPRESSAVG: 2361300 546.578 1.3408 34.7026 17.8424 686.103 231.303 54.7993 232.711 -1195.87 ENERGY: 2361300 6385.8280 12324.9519 5001.7657 233.3438 -113396.0729 1195.1534 0.8770 0.0000 35575.3267 -52678.8265 311.6889 -88254.1532 -52489.2083 310.6255 -12202.1515 107.4911 455707.0052 15.4499 12.2721 SMD 2361400 -24.8893 -2.31164 -17.6139 0 0 -43.2207 PRESSURE: 2361400 -11823.4 -2.51055 38.7525 -2.51055 -11088 111.839 38.6351 113.11 -13174.6 GPRESSURE: 2361400 452.913 121.978 142.735 217.314 607.959 -116.503 49.8618 -280.283 -1126.13 PRESSAVG: 2361400 618.208 -59.2593 199.106 -59.2593 597.109 153.263 204.244 154.859 -1230.34 GPRESSAVG: 2361400 619.624 -57.1403 203.537 -55.0971 593.427 152.581 207.805 147.406 -1225.22 ENERGY: 2361400 6350.0256 12395.8137 4986.2601 237.6196 -113091.0346 855.3075 0.8230 0.0000 35608.3844 -52656.8007 311.9785 -88265.1851 -52472.9497 311.0973 -12028.6696 -21.7513 456540.0123 -5.0070 -4.0556 SMD 2361500 -25.1702 -2.0984 -17.2678 0 0 -67.3385 PRESSURE: 2361500 -11463.3 -368.128 -148.498 -368.128 -10914.7 164.916 -143.338 172.444 -13139 GPRESSURE: 2361500 831.356 -115.998 157.595 20.7772 945.386 9.88616 -122.236 51.4944 -904.926 PRESSAVG: 2361500 517.027 23.0531 86.2499 23.0531 567.956 64.7972 88.8914 71.3416 -1196.18 GPRESSAVG: 2361500 513.399 28.2122 78.4009 22.1736 579.429 70.9321 87.5086 87.1208 -1195.43 ENERGY: 2361500 6335.2590 12385.8163 5043.0273 249.7362 -113371.7332 1270.8500 1.8236 0.0000 35453.6675 -52631.5534 310.6230 -88085.2209 -52452.9084 310.9608 -11839.0318 290.6054 455633.9121 -37.0662 -34.2005 SMD 2361600 -25.3611 -1.8031 -17.5136 0 0 -50.3279 PRESSURE: 2361600 -11574.6 -266.53 -41.5923 -266.53 -12028.6 25.7398 -36.5371 20.2059 -12926.5 GPRESSURE: 2361600 743.164 -119.781 261.949 -47.6457 195.717 131.372 192.67 266.368 -724.369 PRESSAVG: 2361600 804.76 -128.866 72.4254 -128.866 500.498 -31.2717 77.1014 -29.426 -1211.45 GPRESSAVG: 2361600 805.615 -142.907 75.231 -136.804 497.637 -39.8138 77.4484 -28.8265 -1211.34 ENERGY: 2361600 6406.6759 12418.2449 5059.9304 261.1763 -113123.3725 1077.3924 1.8344 0.0000 35294.0966 -52604.0216 309.2249 -87898.1183 -52418.8232 309.9520 -12176.5802 71.5037 456885.2770 31.2680 30.6374 SMD 2361700 -25.1554 -1.8464 -17.8343 0 0 -28.118 PRESSURE: 2361700 -11577.7 -247.849 140.717 -247.849 -11845.5 -118.617 132.603 -121.635 -14095.3 GPRESSURE: 2361700 516.816 -105.285 235.499 -58.3311 601.422 -210.784 317.376 -72.8932 -1185.99 PRESSAVG: 2361700 735.364 -83.8213 147.808 -83.8213 490.923 -15.4174 143.596 -17.0817 -1192.44 GPRESSAVG: 2361700 730.87 -85.9164 153.854 -86.7532 493.775 -15.9413 143.849 -18.361 -1187.34 ENERGY: 2361700 6495.4021 12342.8599 5107.7234 261.5984 -113191.5691 1312.9285 0.5261 0.0000 35092.8957 -52577.6349 307.4621 -87670.5306 -52400.8723 310.8575 -12506.1302 -22.5834 455422.0776 11.2824 12.4344 SMD 2361800 -25.3147 -2.07575 -18.1797 0 0 -4.19175 PRESSURE: 2361800 -11449.1 34.4915 -83.4831 34.4915 -11604.2 215.483 -92.4904 221.444 -13438.9 GPRESSURE: 2361800 714.591 -48.2977 29.8567 149.279 445.596 153.179 11.7959 238.062 -1150.79 PRESSAVG: 2361800 783.613 -80.8496 89.2766 -80.8496 541.039 -21.8788 82.4316 -22.7611 -1249.84 GPRESSAVG: 2361800 783.247 -83.0911 78.0348 -83.677 544.065 -17.1226 69.8822 -21.8179 -1266.06 ENERGY: 2361800 6316.0234 12246.0188 5019.3853 251.2431 -112970.0106 935.6776 0.7787 0.0000 35505.8893 -52694.9943 311.0805 -88200.8836 -52511.8075 310.7265 -12164.0586 3.1313 456340.1295 24.9366 20.4169 SMD 2361900 -25.5142 -2.28522 -18.6255 0 -0 26.7123 PRESSURE: 2361900 -11784.1 -344.194 -5.32945 -344.194 -11828.2 -96.3942 -11.6446 -89.902 -13568 GPRESSURE: 2361900 491.906 -40.5222 127.679 -244.302 327.987 -98.8161 140.911 39.7957 -1246.47 PRESSAVG: 2361900 698.272 -244.327 96.8294 -244.327 466.057 31.8027 92.6641 39.5639 -1204.32 GPRESSAVG: 2361900 706.84 -235.656 94.2488 -239.016 455.456 29.0168 97.7532 41.9273 -1199.79 ENERGY: 2361900 6330.4372 12294.5783 5018.0797 247.2053 -113354.8143 1225.6235 0.2062 0.0000 35553.9471 -52684.7370 311.5016 -88238.6841 -52494.1663 310.4430 -12393.4206 -142.1927 455757.7489 -13.3312 -12.4992 SMD 2362000 -25.3358 -2.26877 -19.1417 0 -0 62.5094 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2362000 -10791 -153.128 92.1962 -153.128 -11806.8 232.001 87.0743 241.276 -13326.5 GPRESSURE: 2362000 942.861 -93.8327 11.6484 -311.661 541.185 166.735 -3.91669 353.042 -1209.39 PRESSAVG: 2362000 833.023 -148.179 -43.392 -148.179 454.367 90.468 -48.1955 97.9798 -1226.99 GPRESSAVG: 2362000 828.749 -138.489 -33.9959 -153.316 456.005 86.8609 -41.0469 92.5035 -1226.91 TIMING: 2362000 CPU: 54950.2, 0.023077/step Wall: 54950.2, 0.023077/step, 23.3206 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2362000 6309.5278 12225.6381 5051.0225 257.0638 -112800.1367 853.3813 0.6001 0.0000 35376.2829 -52726.6202 309.9450 -88102.9031 -52531.7109 310.7158 -11974.7914 91.5503 456671.3465 20.1346 19.2802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2362000 WRITING COORDINATES TO DCD FILE AT STEP 2362000 WRITING COORDINATES TO RESTART FILE AT STEP 2362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2362000 FINISHED WRITING RESTART VELOCITIES SMD 2362100 -25.2225 -1.98423 -19.5867 0 -0 93.3569 PRESSURE: 2362100 -11105.3 -388.831 234.611 -388.831 -12077.1 -198.201 240.995 -189.333 -13101.2 GPRESSURE: 2362100 856.077 -308.183 152.759 -274.106 509.249 -133.911 236.639 54.6187 -971.891 PRESSAVG: 2362100 706.294 -172.677 39.7067 -172.677 480.256 30.4616 40.2045 37.4055 -1194.89 GPRESSAVG: 2362100 708.039 -174.983 32.4533 -165.344 485.075 43.5791 37.1888 39.1613 -1195.41 ENERGY: 2362100 6485.2237 12306.2181 4960.5282 260.4042 -113407.8837 1384.2052 1.6303 0.0000 35394.4419 -52615.2322 310.1041 -88009.6741 -52431.9534 310.1884 -12094.4960 131.1447 455192.8265 -2.7785 -0.7654 SMD 2362200 -25.05 -2.39188 -18.9643 0 -0 50.0446 PRESSURE: 2362200 -11387.3 -460.361 -24.2853 -460.361 -11390.3 125.945 -27.9982 122.039 -13344.6 GPRESSURE: 2362200 909.752 -292.632 154.688 -220.196 549.962 367.67 206.038 219.224 -1195.88 PRESSAVG: 2362200 805.897 -187.414 91.039 -187.414 545.783 33.8197 93.8815 38.0413 -1243.82 GPRESSAVG: 2362200 805.811 -187.853 100.549 -193.263 548.542 30.9682 94.0551 45.4893 -1241.56 ENERGY: 2362200 6483.1544 12152.9899 5033.0225 267.5741 -113187.7126 1265.3137 0.7969 0.0000 35269.4922 -52715.3689 309.0094 -87984.8611 -52532.7137 310.6159 -12040.7258 87.9445 455313.3940 35.9520 37.5976 SMD 2362300 -24.9285 -2.705 -18.2107 0 0 -2.38022 PRESSURE: 2362300 -11709.6 -162.855 -46.5272 -162.855 -11284.1 116.695 -51.1551 108.894 -13104.6 GPRESSURE: 2362300 608.958 138.565 -62.8356 105.459 481.109 -21.6252 -19.8441 -7.64325 -982.832 PRESSAVG: 2362300 579.957 -174.956 60.3177 -174.956 538.288 0.55292 56.2168 -7.65282 -1182.72 GPRESSAVG: 2362300 583.186 -185.752 59.5764 -165.411 532.52 -12.4687 60.8159 -14.6569 -1181.57 ENERGY: 2362300 6355.2594 12264.8106 5084.0938 266.3279 -112879.2649 954.1380 0.5722 0.0000 35263.5622 -52690.5008 308.9574 -87954.0630 -52498.6631 309.7747 -12032.7822 35.7450 456156.2084 -21.4919 -21.9547 SMD 2362400 -24.6685 -2.35569 -17.4855 0 0 -52.8397 PRESSURE: 2362400 -11758.7 -330.93 407.085 -330.93 -11457.7 238.068 416.693 234.155 -13618.1 GPRESSURE: 2362400 188.75 -270.527 301.313 -89.9818 695.954 378.844 270.603 252.801 -1420.84 PRESSAVG: 2362400 620.629 -218.247 101.934 -218.247 570.298 120.915 101.878 114.862 -1116.56 GPRESSAVG: 2362400 617.483 -201.852 98.3048 -229.137 570.704 124.198 103.575 110.489 -1118.43 ENERGY: 2362400 6432.4449 12332.3327 5053.3957 248.6570 -113042.0132 1044.4783 0.8550 0.0000 35247.7464 -52682.1032 308.8188 -87929.8496 -52490.2531 309.7858 -12278.1633 -178.7105 455631.0617 24.7880 23.2517 SMD 2362500 -24.6998 -1.72082 -17.1895 0 0 -73.4767 PRESSURE: 2362500 -11170.6 -532.642 265.53 -532.642 -12046.5 -66.1701 277.278 -59.499 -13386.5 GPRESSURE: 2362500 672.74 -157.406 265.671 -255.275 279.609 37.6852 446.039 70.2541 -1336.09 PRESSAVG: 2362500 667.297 -174.592 50.7181 -174.592 469.415 67.5626 59.8667 68.4595 -1078.15 GPRESSAVG: 2362500 670.085 -183.093 45.3856 -170.529 468.9 62.1929 60.5156 76.2932 -1087.84 ENERGY: 2362500 6454.7958 12132.1657 5065.5729 255.9236 -113125.3983 993.7895 0.9270 0.0000 35510.2817 -52711.9420 311.1190 -88222.2237 -52527.4179 310.1936 -12201.2074 -127.9128 455840.2195 19.5218 17.0480 SMD 2362600 -25.0861 -1.29254 -17.1418 0 0 -76.8566 PRESSURE: 2362600 -11772.7 -368.298 171.208 -368.298 -11295.7 141.956 182.031 146.076 -13164.6 GPRESSURE: 2362600 657.57 59.897 207.25 32.8991 603.385 79.9667 198.181 -12.4685 -1288.22 PRESSAVG: 2362600 796.35 -140.52 -32.7493 -140.52 439.068 159.139 -23.3537 164.901 -1335.35 GPRESSAVG: 2362600 791.521 -147.796 -29.7115 -141.998 439.423 163.85 -16.0902 161.167 -1321.6 ENERGY: 2362600 6451.6569 12456.1527 5029.4492 260.0682 -113378.4642 1112.1609 0.6840 0.0000 35417.8153 -52650.4770 310.3089 -88068.2923 -52457.6369 311.0291 -12077.6747 -9.0876 456615.2367 -33.3111 -30.2192 SMD 2362700 -25.2596 -1.64316 -17.213 0 0 -71.9793 PRESSURE: 2362700 -11629.8 -63.3498 466.757 -63.3498 -11878.4 -64.7816 454.17 -51.341 -13818.1 GPRESSURE: 2362700 490.99 -139.126 431.453 128.721 209.439 9.15844 278.693 -26.9035 -1920.67 PRESSAVG: 2362700 716.255 -99.5418 49.9313 -99.5418 396.635 165.877 50.2668 176.735 -1200.45 GPRESSAVG: 2362700 715.776 -89.9976 44.7405 -117.411 403.951 174.136 34.0184 175.61 -1203.22 ENERGY: 2362700 6396.4378 12261.9413 4994.9466 224.3186 -113048.6566 1062.5306 2.0758 0.0000 35285.3145 -52821.0914 309.1480 -88106.4059 -52638.9838 310.2129 -12442.0901 -406.7479 456539.3312 -29.1878 -27.8309 SMD 2362800 -25.2777 -1.95132 -17.4746 0 0 -53.8709 PRESSURE: 2362800 -11895.9 -86.7337 -355.25 -86.7337 -11805.1 69.2934 -366.584 67.2297 -13475 GPRESSURE: 2362800 423.223 -166.376 14.4136 -178.016 273.656 4.41659 127.681 90.1695 -1473.7 PRESSAVG: 2362800 664.107 -75.7048 52.2172 -75.7048 493.715 136.863 41.1248 141.973 -1170.64 GPRESSAVG: 2362800 671.126 -77.3439 62.2141 -57.2352 491.161 131.233 44.2216 141.396 -1168.16 ENERGY: 2362800 6428.3100 12193.7749 5072.9995 225.2076 -113222.4431 1265.8347 1.5836 0.0000 35163.0188 -52871.7140 308.0765 -88034.7328 -52692.6637 309.5341 -12391.9969 -258.9389 456117.2249 -4.2715 -1.9589 SMD 2362900 -25.4984 -2.07619 -17.9524 0 0 -20.7443 PRESSURE: 2362900 -11514.2 -152.315 -307.021 -152.315 -11666 160.099 -321.348 154.261 -12919.1 GPRESSURE: 2362900 806.276 -144.458 -57.3144 -227.281 548.219 12.6478 44.6935 -13.4222 -915.256 PRESSAVG: 2362900 771.239 52.7211 -126.162 52.7211 472.485 147.14 -135.642 141.142 -1237.11 GPRESSAVG: 2362900 769.307 50.003 -121.387 50.9436 473.76 141.576 -125.138 149.071 -1232.53 ENERGY: 2362900 6372.8534 12238.7174 5062.0922 270.4350 -113351.6411 1320.4210 1.2928 0.0000 35118.6194 -52967.2099 307.6875 -88085.8294 -52787.6935 309.1369 -12033.0902 146.4130 456322.4062 2.2035 3.5115 SMD 2363000 -25.5305 -1.97919 -18.8223 0 -0 39.6271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2363000 -11496.7 203.618 -116.2 203.618 -11703 122.209 -102.758 111.165 -13359.4 GPRESSURE: 2363000 1141.01 242.991 11.3247 186.682 618.364 207.703 -65.1048 60.1362 -1136.86 PRESSAVG: 2363000 586.859 48.8692 -17.6865 48.8692 517.357 188.799 -23.7672 182.411 -1171.75 GPRESSAVG: 2363000 579.916 53.2349 -17.9081 42.2055 520.304 199.565 -27.7636 168.377 -1174.13 TIMING: 2363000 CPU: 54973.4, 0.0232051/step Wall: 54973.4, 0.0232051/step, 23.4436 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2363000 6368.8575 12154.5289 5035.8861 270.5168 -113418.2041 1383.5783 1.1789 0.0000 35294.1562 -52909.5014 309.2254 -88203.6576 -52726.2227 309.3048 -12186.3643 207.5044 456713.6314 -22.5105 -24.6372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2363000 WRITING COORDINATES TO DCD FILE AT STEP 2363000 WRITING COORDINATES TO RESTART FILE AT STEP 2363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2363000 FINISHED WRITING RESTART VELOCITIES SMD 2363100 -25.0049 -2.30911 -19.0271 0 -0 53.7815 PRESSURE: 2363100 -11550.1 -236.91 -140.111 -236.91 -11783.6 366.046 -148.853 370.661 -13630.3 GPRESSURE: 2363100 615.972 60.5449 115.367 -172.624 701.947 350.611 107.953 409.244 -1153.78 PRESSAVG: 2363100 686.247 33.7803 -22.9488 33.7803 623.172 102.819 -22.1139 102.331 -1256.65 GPRESSAVG: 2363100 685.995 24.4359 -18.1425 41.2696 614.245 94.4873 -25.4689 112.372 -1257.66 ENERGY: 2363100 6385.4741 12265.3229 5028.9058 245.5205 -113339.8691 1182.4459 1.7070 0.0000 35315.9082 -52914.5847 309.4160 -88230.4928 -52733.3456 309.6638 -12321.3447 54.7135 456900.9927 17.5905 14.1940 SMD 2363200 -24.9009 -2.46371 -19.0501 0 -0 55.3126 PRESSURE: 2363200 -11415.8 -107.753 130.187 -107.753 -11664.1 -135.101 127.046 -122.546 -13734.5 GPRESSURE: 2363200 683.715 9.59914 163.762 -5.16681 480.993 -71.1177 153.904 -73.1367 -1350.41 PRESSAVG: 2363200 756.896 -32.6306 41.4863 -32.6306 575.606 194.166 34.449 204.477 -1211.89 GPRESSAVG: 2363200 752.392 -34.0879 36.815 -25.7596 581.977 186.889 42.4213 211.593 -1216.7 ENERGY: 2363200 6310.8105 12283.5386 5085.1735 263.7934 -113152.1017 1076.1028 1.5919 0.0000 35219.5492 -52911.5419 308.5718 -88131.0911 -52718.9849 308.7074 -12271.4339 -61.8995 457318.7586 40.2024 39.2221 SMD 2363300 -24.7022 -2.60434 -18.8818 0 -0 43.548 PRESSURE: 2363300 -11266.2 -54.5196 -468.55 -54.5196 -11825 227.075 -477.785 236.511 -13061.4 GPRESSURE: 2363300 845.856 -89.4624 -339.217 -30.994 462.645 128.718 -352.384 350.66 -672.11 PRESSAVG: 2363300 731.647 -8.02979 -33.8104 -8.02979 476.6 55.4879 -38.5117 66.0717 -1224.52 GPRESSAVG: 2363300 742.906 -14.9074 -36.1955 -5.94672 466.262 68.0668 -33.8949 50.2781 -1225.28 ENERGY: 2363300 6353.6393 12176.5610 5078.9462 249.7152 -113440.2590 1313.7910 0.8105 0.0000 35315.0089 -52951.7869 309.4081 -88266.7958 -52765.6344 309.5211 -12050.8936 212.1301 455048.5536 -5.4260 -5.3707 SMD 2363400 -24.9141 -2.58935 -17.8884 0 0 -25.5398 PRESSURE: 2363400 -11858.1 -108.577 29.1545 -108.577 -12188.6 -149.156 34.3235 -135.073 -13441.6 GPRESSURE: 2363400 43.1033 -134.481 144.725 -139.967 -121.292 119.52 17.7345 25.6693 -1631.27 PRESSAVG: 2363400 761.467 -8.35902 -75.7146 -8.35902 428.116 58.0484 -79.3489 69.7032 -1104.23 GPRESSAVG: 2363400 753.449 -0.388126 -83.3529 -6.53745 424.517 55.4615 -84.442 72.8296 -1091.26 ENERGY: 2363400 6402.6594 12164.3221 5036.1576 249.4081 -112979.2952 1053.3162 0.7578 0.0000 35094.9226 -52977.7515 307.4799 -88072.6741 -52795.8096 309.0937 -12496.1314 -569.8193 456615.4044 28.4518 28.9007 SMD 2363500 -24.7205 -2.72854 -17.2545 0 0 -69.6528 PRESSURE: 2363500 -11443 -180.995 -113.789 -180.995 -11360.7 -68.9389 -116.869 -58.5547 -13010.9 GPRESSURE: 2363500 618.962 -124.843 -61.8621 -121.621 828.114 308.478 -10.1828 272.016 -942.937 PRESSAVG: 2363500 592.922 4.49733 63.2339 4.49733 540.688 45.745 64.9107 60.1547 -1194.23 GPRESSAVG: 2363500 591.995 3.8558 69.6124 3.09949 553.265 39.8318 60.8426 66.7726 -1197.8 ENERGY: 2363500 6294.1954 12171.2249 5077.3584 241.5801 -113351.6880 1381.1791 0.6342 0.0000 35177.5142 -53008.0017 308.2035 -88185.5158 -52820.2797 309.0256 -11938.1853 168.0463 454578.8136 -20.2064 -17.5149 SMD 2363600 -24.6081 -2.95994 -16.8713 0 0 -96.3445 PRESSURE: 2363600 -11727.1 83.9158 -47.4829 83.9158 -11525.8 26.4563 -56.762 35.9694 -13370.2 GPRESSURE: 2363600 528.234 215.502 41.7057 88.8811 384.452 241.803 -29.43 28.3686 -1241.08 PRESSAVG: 2363600 737.369 -38.6845 28.8639 -38.6845 474.136 135.555 25.297 145.151 -1237.57 GPRESSAVG: 2363600 749.204 -26.908 20.7953 -40.8893 469.967 138.683 29.1658 129.127 -1249.65 ENERGY: 2363600 6328.9885 12265.1277 5092.8410 246.8995 -113102.4726 1171.3522 0.6422 0.0000 34976.8681 -53019.7533 306.4456 -87996.6215 -52842.4439 308.5636 -12207.6877 -109.4636 455352.2193 -8.6878 -10.1607 SMD 2363700 -24.4503 -3.11531 -17.4035 0 0 -59.4372 PRESSURE: 2363700 -11498.3 -176.834 -190.787 -176.834 -11524 111.028 -188.835 118.036 -13421.1 GPRESSURE: 2363700 739.27 -105.086 -113.14 -80.1875 681.225 78.4974 -287.753 116.486 -1091.02 PRESSAVG: 2363700 726.896 -61.6374 -16.1121 -61.6374 535.621 252.307 -16.7058 261.926 -1248.56 GPRESSAVG: 2363700 729.243 -70.1771 -10.5895 -60.6091 534.446 248.331 -20.6156 258.149 -1247.65 ENERGY: 2363700 6339.9086 12267.6492 5076.9009 256.2784 -113196.3853 1169.9537 0.4266 0.0000 35037.1401 -53048.1279 306.9736 -88085.2680 -52866.7829 309.3472 -12147.7964 109.8251 456075.0885 4.6516 5.3463 SMD 2363800 -24.9415 -3.06803 -17.6826 0 0 -40.1164 PRESSURE: 2363800 -11582.2 -127.874 -238.643 -127.874 -11776.5 183.997 -237.409 186.506 -14053 GPRESSURE: 2363800 1006.5 -153.663 -59.6163 -102.088 665.105 182.596 105.975 72.3179 -1598.82 PRESSAVG: 2363800 782.589 -76.1966 -73.7986 -76.1966 439.139 149.806 -69.3051 157.867 -1222.24 GPRESSAVG: 2363800 778.088 -69.8561 -77.1981 -92.8036 443.982 151.409 -62.7014 160.037 -1216.83 ENERGY: 2363800 6434.1268 12183.0356 5083.2342 259.2370 -113284.0671 1145.4839 1.2186 0.0000 35063.1706 -53114.5604 307.2017 -88177.7310 -52930.2974 308.2297 -12470.5773 24.2629 455875.7953 -0.1718 1.7463 SMD 2363900 -25.0131 -3.38921 -17.9619 0 0 -20.7786 PRESSURE: 2363900 -11449.2 96.5137 39.1729 96.5137 -12223.5 712.738 39.0856 719.587 -13660.1 GPRESSURE: 2363900 1183.26 171.898 -45.8618 115.107 261.085 251.641 -40.7868 306.37 -1340.94 PRESSAVG: 2363900 792.923 -59.9995 -31.4297 -59.9995 501.733 171.909 -30.4222 176.006 -1305.18 GPRESSAVG: 2363900 793.162 -66.5138 -30.1212 -57.445 494.163 172.586 -35.1016 177.762 -1306.54 ENERGY: 2363900 6296.0790 12240.6528 4984.6433 247.2282 -113356.3901 1167.7016 1.1346 0.0000 35289.3070 -53129.6437 309.1830 -88418.9507 -52943.2477 308.6000 -12444.2437 34.4675 455655.3879 -3.5075 -6.4039 SMD 2364000 -24.8772 -3.49999 -17.351 0 0 -63.2936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2364000 -11100.5 -60.2834 89.0875 -60.2834 -12355.7 152.823 89.0086 165.951 -13273.4 GPRESSURE: 2364000 1095.51 77.1173 -35.4128 186.676 615.901 44.3703 -151.579 -50.7687 -1028.08 PRESSAVG: 2364000 836.889 2.63535 -7.75026 2.63535 336.055 115.522 -6.87771 123.532 -1160.94 GPRESSAVG: 2364000 824.796 -5.13085 -8.85197 19.7073 340.509 121.584 -5.20137 129.257 -1159.82 TIMING: 2364000 CPU: 54996.5, 0.0231267/step Wall: 54996.5, 0.0231267/step, 23.358 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2364000 6294.4131 12254.2318 5073.5289 260.3864 -113416.3990 1232.6729 0.5277 0.0000 35158.7551 -53141.8830 308.0391 -88300.6381 -52958.8825 308.9288 -12243.1933 227.7781 454699.9436 3.9998 1.8294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2364000 WRITING COORDINATES TO DCD FILE AT STEP 2364000 WRITING COORDINATES TO RESTART FILE AT STEP 2364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2364000 FINISHED WRITING RESTART VELOCITIES SMD 2364100 -24.9678 -2.79181 -16.9718 0 0 -89.7085 PRESSURE: 2364100 -11281.7 -176.152 -220.736 -176.152 -12111 196.421 -224.637 193.656 -13266.7 GPRESSURE: 2364100 1015.6 -21.1996 -284.072 -101.004 448.716 173.628 -427.366 18.0226 -1073.71 PRESSAVG: 2364100 829.905 -14.5666 -84.444 -14.5666 491.823 81.3657 -80.1931 84.9676 -1245.65 GPRESSAVG: 2364100 833.715 -3.12117 -87.578 -22.235 487.805 76.0368 -79.703 88.545 -1244.61 ENERGY: 2364100 6364.6741 12287.9506 5038.5114 261.7564 -113457.7774 1167.7348 0.2870 0.0000 35160.3499 -53176.5132 308.0531 -88336.8631 -52990.4495 308.8424 -12219.7747 130.2038 455381.0675 25.3596 25.6357 SMD 2364200 -24.5166 -2.56026 -17.5904 0 0 -46.801 PRESSURE: 2364200 -11665.6 248.617 -374.288 248.617 -12193.1 289.62 -381.93 287.022 -13390.2 GPRESSURE: 2364200 304.987 -20.8939 -27.7468 98.428 135.14 232.443 -349.351 94.9881 -1549.38 PRESSAVG: 2364200 710.253 47.454 4.23043 47.454 488.66 141.518 -3.33876 139.602 -1235.01 GPRESSAVG: 2364200 714.11 38.3565 10.1307 39.5743 474.661 141.455 -10.4565 132.031 -1241.76 ENERGY: 2364200 6417.5631 12260.1629 5021.6184 256.3369 -113375.8772 1034.2433 1.1693 0.0000 35232.0632 -53152.7199 308.6814 -88384.7831 -52963.0364 308.4138 -12416.3056 -369.7504 456397.6143 -12.0336 -17.6616 LDB: ============= START OF LOAD BALANCING ============== 55045.5 LDB: ============== END OF LOAD BALANCING =============== 55045.5 SMD 2364300 -24.3133 -2.9448 -17.8717 0 0 -27.3233 PRESSURE: 2364300 -10271.4 201.005 -55.8675 201.005 -11280 -28.3176 -61.8216 -30.2985 -12836.7 GPRESSURE: 2364300 1214.31 20.8217 50.5661 231.927 784.147 13.2232 73.8779 73.6579 -981.442 PRESSAVG: 2364300 708.526 -6.26693 -22.5548 -6.26693 513.662 45.9961 -30.7158 44.9374 -1152.39 GPRESSAVG: 2364300 706.077 -18.5839 -25.6956 6.5366 530.44 51.5608 -24.3443 49.8042 -1157.11 ENERGY: 2364300 6289.9427 12241.7479 4966.9975 259.2906 -113452.9085 1434.2581 0.6496 0.0000 35105.5057 -53154.5165 307.5726 -88260.0222 -52965.8281 308.6469 -11462.7148 339.0063 456791.9635 23.2655 26.4697 LDB: ============= START OF LOAD BALANCING ============== 55047.8 LDB: TIME 55047.8 LOAD: AVG 1.55601 MAX 1.60749 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27039 LDB: TIME 55047.8 LOAD: AVG 1.55601 MAX 1.60749 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27039 LDB: ============== END OF LOAD BALANCING =============== 55047.8 SMD 2364400 -24.6131 -3.23006 -17.9793 0 0 -19.9207 PRESSURE: 2364400 -11420 40.5694 76.5772 40.5694 -11547.2 -1.06815 68.1725 -7.81586 -12798 GPRESSURE: 2364400 392.892 183.068 308.102 221.91 355.029 -196.507 171.297 -41.0716 -1061.63 PRESSAVG: 2364400 581.057 87.0862 6.50128 87.0862 554.893 -50.0632 -0.977888 -55.2476 -1114.01 GPRESSAVG: 2364400 593.004 106.99 -0.0370198 74.3503 551.666 -51.3622 -4.82742 -46.7694 -1112.65 ENERGY: 2364400 6374.9316 12262.2595 5010.6407 254.9911 -113166.4116 1169.2245 0.8648 0.0000 34938.7982 -53154.7012 306.1120 -88093.4994 -52968.2177 307.9358 -11921.7438 -104.5683 458025.2641 7.3126 10.6729 SMD 2364500 -24.9614 -3.0743 -17.4081 0 0 -59.6723 PRESSURE: 2364500 -11853.7 -113.569 -185.336 -113.569 -11996.2 142.454 -188.563 125.653 -13400.7 GPRESSURE: 2364500 476.848 -235.272 -114.717 -139.65 274.939 323.843 -274.1 89.9558 -1196.31 PRESSAVG: 2364500 580.835 -8.51026 -89.4341 -8.51026 407.418 46.2639 -98.4455 35.8364 -1064.03 GPRESSAVG: 2364500 581.728 -16.8687 -80.6704 -3.63165 412.99 45.9368 -91.7823 27.4005 -1059.18 ENERGY: 2364500 6471.8580 12196.8462 5090.2057 252.5896 -113705.4772 1359.3351 1.9645 0.0000 35214.0836 -53118.5945 308.5239 -88332.6780 -52933.9657 308.0937 -12416.8570 -148.1761 456229.5813 -25.2599 -21.4885 SMD 2364600 -25.2953 -3.27787 -17.184 0 0 -75.315 PRESSURE: 2364600 -11522.1 123.316 -0.0918459 123.316 -11448.4 -148.52 -10.0727 -163.865 -13354.9 GPRESSURE: 2364600 820.693 157.306 -51.0322 215.343 746.133 59.6965 -29.9996 -63.5252 -887.346 PRESSAVG: 2364600 685.048 -10.851 -70.5233 -10.851 382.981 69.5134 -79.7725 52.8197 -1011.68 GPRESSAVG: 2364600 686.744 -2.61765 -62.996 -17.7287 379.288 65.9391 -98.222 51.416 -1010.33 ENERGY: 2364600 6321.4000 12106.2691 5047.7443 257.1055 -113431.1752 1293.1935 3.4332 0.0000 35254.9300 -53147.0995 308.8818 -88402.0296 -52960.1428 309.2481 -12108.4519 226.4933 455649.1224 18.7834 18.5658 SMD 2364700 -25.0201 -3.32186 -17.5355 0 0 -50.9629 PRESSURE: 2364700 -11634 -157.675 -381.469 -157.675 -11609.5 -277.17 -391.115 -279.998 -13084.7 GPRESSURE: 2364700 377.983 -146.539 -359.235 -140.899 533.699 -316.593 -306.616 -176.548 -1017.91 PRESSAVG: 2364700 641.439 -47.6791 31.0566 -47.6791 458.612 1.03781 23.5772 -6.19949 -1113.95 GPRESSAVG: 2364700 634.351 -45.0027 32.7487 -43.9015 460.08 0.484678 30.1594 -8.17561 -1113.8 ENERGY: 2364700 6293.8289 12212.9497 5032.1764 255.6627 -113099.0702 1163.9356 2.0340 0.0000 34861.3169 -53277.1661 305.4332 -88138.4830 -53093.3620 307.9119 -12109.3949 -35.4098 456048.7110 -4.6318 -6.4577 SMD 2364800 -24.9401 -3.12902 -17.3829 0 0 -61.6332 PRESSURE: 2364800 -11513.6 331.051 -136.941 331.051 -10914.1 -301.942 -146.343 -302.395 -13818.8 GPRESSURE: 2364800 929.255 218.626 18.4017 156.548 952.556 -238.191 -156.616 -121.161 -1296.18 PRESSAVG: 2364800 703.707 -37.3102 -131.228 -37.3102 452.648 -15.6224 -138.284 -19.4673 -1130.36 GPRESSAVG: 2364800 711.072 -34.3418 -132.072 -36.0678 445.335 -14.1518 -135.165 -13.0994 -1132.21 ENERGY: 2364800 6283.9490 12258.9458 5000.3786 227.7645 -113203.4175 1239.8934 1.8544 0.0000 34899.4880 -53291.1438 305.7676 -88190.6318 -53110.5320 307.1535 -12082.1518 195.2114 455468.5109 8.6654 8.0662 SMD 2364900 -24.9685 -2.48083 -17.4923 0 0 -54.1014 PRESSURE: 2364900 -11256.4 -38.7831 57.7176 -38.7831 -11728 -37.1009 50.027 -48.4554 -12933.6 GPRESSURE: 2364900 1044.51 97.7636 40.8755 87.4114 684.473 -20.3832 85.8453 261.389 -700.196 PRESSAVG: 2364900 548.76 93.4415 -48.0483 93.4415 442.743 130.498 -53.7574 124.424 -1052.84 GPRESSAVG: 2364900 549.116 99.1619 -58.5739 88.0392 447.168 132.14 -54.8118 125.144 -1055.64 ENERGY: 2364900 6255.8487 12280.4389 5056.9093 229.5839 -113409.7250 1413.6003 2.1831 0.0000 34860.7067 -53310.4542 305.4278 -88171.1609 -53124.3541 306.7380 -11972.6507 342.9278 456299.6658 -20.4439 -19.7868 SMD 2365000 -25.272 -2.23223 -17.3177 0 0 -66.3059 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2365000 -11636.3 51.3216 -149.869 51.3216 -11453 134.708 -168.477 126.908 -13029.8 GPRESSURE: 2365000 584.636 110.721 -237.054 85.2744 653.675 -39.9205 -54.9626 72.351 -1023.28 PRESSAVG: 2365000 725.526 56.3931 -52.5751 56.3931 378.714 46.6925 -65.3421 37.5059 -1002.18 GPRESSAVG: 2365000 718.105 35.0215 -42.4417 73.6915 373.39 41.4126 -64.4373 33.0147 -1004.81 TIMING: 2365000 CPU: 55019.7, 0.0231604/step Wall: 55019.7, 0.0231604/step, 23.3856 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2365000 6363.0461 12177.7760 5034.6082 238.7601 -113319.8137 1206.6722 2.6603 0.0000 35004.9559 -53291.3349 306.6917 -88296.2908 -53103.9393 307.0763 -12039.7050 71.6758 456156.9017 34.0212 28.8938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2365000 WRITING COORDINATES TO DCD FILE AT STEP 2365000 WRITING COORDINATES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART VELOCITIES SMD 2365100 -25.7527 -2.83693 -17.8015 0 0 -32.7606 PRESSURE: 2365100 -12102.1 -105.874 17.2635 -105.874 -12263.4 -210.037 12.2689 -206.686 -13315.8 GPRESSURE: 2365100 212.804 132.52 12.9163 17.4118 21.9926 -2.01879 138.256 -200.959 -1133.85 PRESSAVG: 2365100 662.116 -64.6063 -24.637 -64.6063 342.602 52.2536 -36.7689 50.0395 -1033.8 GPRESSAVG: 2365100 659.851 -50.2478 -39.0415 -74.6437 352.274 52.7994 -19.6822 51.1971 -1037.72 ENERGY: 2365100 6340.3983 12191.5065 5052.9758 228.8891 -113584.4852 1355.7265 4.3358 0.0000 35159.6587 -53250.9945 308.0471 -88410.6532 -53068.0192 307.9396 -12560.4537 -299.6854 455904.0657 -9.6933 -8.5301 SMD 2365200 -25.7574 -3.06019 -18.1676 0 0 -7.3932 PRESSURE: 2365200 -11639.9 -304.26 75.5844 -304.26 -11690.8 -304.418 62.0967 -307.149 -13320 GPRESSURE: 2365200 678.418 -63.2263 124.118 -138.575 298.58 -110.346 138.371 -157.39 -1156.5 PRESSAVG: 2365200 633.829 9.48328 -10.1377 9.48328 466.22 59.7584 -15.4857 60.0439 -968.743 GPRESSAVG: 2365200 638.664 8.65676 1.17536 15.0379 455.686 58.2685 -27.283 63.3502 -958.651 ENERGY: 2365200 6308.7910 12284.2184 5094.1943 250.8505 -113451.1032 1183.5080 2.1710 0.0000 35199.5193 -53127.8507 308.3963 -88327.3700 -52939.8310 308.1598 -12216.9283 -59.8334 456064.5143 43.7688 45.2329 SMD 2365300 -25.3785 -2.82951 -18.3515 0 -0 5.31206 PRESSURE: 2365300 -11700.7 184.488 280.183 184.488 -11173.1 442.044 267.992 438.379 -12847 GPRESSURE: 2365300 547.818 66.2326 18.515 160.441 823.046 216.746 200.299 284.968 -876.249 PRESSAVG: 2365300 644.301 -88.2189 90.8086 -88.2189 461.125 14.5969 78.0276 10.3235 -1140.32 GPRESSAVG: 2365300 636.689 -85.6081 82.5517 -99.8168 468.603 15.3975 72.5012 -1.92893 -1141.35 ENERGY: 2365300 6315.1462 12241.4385 5026.8134 242.1967 -113430.5747 1268.9471 1.8593 0.0000 35203.7218 -53130.4518 308.4331 -88334.1736 -52938.8140 308.8877 -11906.9370 164.8716 455883.4340 -11.6302 -12.0196 SMD 2365400 -25.0599 -1.96081 -18.4595 0 -0 12.749 PRESSURE: 2365400 -11147.1 -144.674 166.602 -144.674 -11123.4 -223.832 163.281 -226.957 -12703.3 GPRESSURE: 2365400 1087.49 -75.5703 -83.7488 -209.021 1088.98 -168.866 -5.23987 -60.2243 -756.817 PRESSAVG: 2365400 597.619 26.5942 77.5393 26.5942 456.679 16.8319 71.2366 12.5873 -1077.59 GPRESSAVG: 2365400 607.778 16.6266 75.7535 40.3752 459.336 16.6771 74.1044 26.2632 -1076.46 ENERGY: 2365400 6373.1722 12145.3933 5046.5475 245.0388 -113748.1655 1598.1758 0.5671 0.0000 35208.5191 -53130.7517 308.4751 -88339.2708 -52949.2076 308.6702 -11657.9291 473.2160 455664.2411 -7.7635 -3.1171 SMD 2365500 -24.6003 -1.35003 -18.4965 0 -0 15.2501 PRESSURE: 2365500 -11620.6 -271.199 269.3 -271.199 -11559.3 -84.8424 261.852 -85.7191 -13086.5 GPRESSURE: 2365500 704.593 -151.772 -33.274 -140.525 695.32 -13.0875 -20.4857 -163.531 -991.924 PRESSAVG: 2365500 579.385 -5.58149 -91.1808 -5.58149 488.53 -56.6687 -97.1597 -61.3496 -1108.43 GPRESSAVG: 2365500 580.457 -6.68635 -80.5135 -13.1553 491.948 -57.9242 -105.258 -61.9157 -1110.04 ENERGY: 2365500 6300.8031 12259.0893 5056.1286 235.0140 -113231.5869 1183.1325 0.2694 0.0000 35145.9651 -53051.1849 307.9271 -88197.1500 -52863.4000 308.3190 -12088.7838 135.9963 457185.5596 -13.5067 -12.5435 SMD 2365600 -24.7779 -1.77587 -18.4938 0 -0 14.9959 PRESSURE: 2365600 -12445.4 -228.469 -34.0728 -228.469 -11975.8 143.719 -34.0072 138.222 -13429.1 GPRESSURE: 2365600 -28.0769 -194.824 18.9551 -154.202 384.517 188.295 -112.48 294.679 -1449.52 PRESSAVG: 2365600 542.516 -23.373 8.31698 -23.373 414.116 78.0795 5.21952 76.2238 -952.002 GPRESSAVG: 2365600 535.123 -12.8542 4.41159 -17.662 404.364 75.6563 8.69237 66.755 -953.541 ENERGY: 2365600 6352.7934 12237.7436 4973.7382 245.2544 -113260.0918 1208.0175 0.2033 0.0000 35181.7848 -53060.5566 308.2409 -88242.3414 -52876.4250 308.2344 -12616.7638 -364.3597 457153.2282 1.5431 -4.6847 SMD 2365700 -25.0368 -1.76741 -18.5592 0 -0 19.4694 PRESSURE: 2365700 -11543.2 209.861 121.129 209.861 -11926 -232.924 108.653 -241.83 -13217.6 GPRESSURE: 2365700 646.06 125.327 117.369 66.3291 512.864 -215.339 9.59359 -80.4752 -1031.44 PRESSAVG: 2365700 660.787 -58.3332 22.4704 -58.3332 368.084 49.7738 14.6376 41.7655 -1014.48 GPRESSAVG: 2365700 655.945 -63.5675 23.5981 -60.7166 371.713 51.3477 24.837 42.6069 -1012.3 ENERGY: 2365700 6335.1094 12248.9101 4998.6602 244.4238 -113570.0344 1413.3002 0.8475 0.0000 35341.8167 -52986.9666 309.6430 -88328.7833 -52804.4296 308.7359 -12228.9351 42.4937 457435.1247 4.7965 5.1208 SMD 2365800 -25.401 -1.81281 -18.372 0 -0 6.39178 PRESSURE: 2365800 -11427.4 29.352 -160.2 29.352 -11984.3 -235.628 -147.482 -259.192 -13013.1 GPRESSURE: 2365800 752.386 -65.7987 -37.4086 -151.971 345 -124.696 -61.6542 -39.1689 -823.336 PRESSAVG: 2365800 567.574 55.3667 -21.3268 55.3667 339.337 39.0615 -20.2714 22.4834 -989.744 GPRESSAVG: 2365800 569.751 47.7109 -12.9452 46.3317 342.32 40.7792 -16.264 23.8789 -992.302 ENERGY: 2365800 6442.8634 12194.0420 5050.7557 234.3802 -113287.5883 1182.3987 0.9373 0.0000 35111.0410 -53071.1700 307.6211 -88182.2110 -52893.7019 308.9028 -12141.5966 91.3501 457102.8220 -27.6108 -26.7436 SMD 2365900 -25.356 -2.22988 -17.8464 0 0 -30.1982 PRESSURE: 2365900 -11460.9 7.10191 -526.477 7.10191 -11603.1 30.2232 -528.311 24.5444 -13243.7 GPRESSURE: 2365900 534.886 -179.717 -181.452 -27.4216 484.363 -106.97 -131.453 74.304 -1085.58 PRESSAVG: 2365900 559.85 -37.6461 45.7137 -37.6461 431.798 14.2593 44.7821 3.26738 -991.799 GPRESSAVG: 2365900 559.368 -33.3286 41.1801 -23.1358 422.939 21.1178 36.6452 2.48373 -989.741 ENERGY: 2365900 6431.6305 12292.2525 5039.0162 242.6782 -113285.4790 1178.0811 1.0679 0.0000 34946.1486 -53154.6040 306.1764 -88100.7526 -52978.0559 308.4544 -12102.5429 -22.1102 457689.4669 -0.0500 -2.4780 SMD 2366000 -25.3064 -2.7429 -17.4677 0 0 -56.5758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2366000 -10938.9 175.913 -270.641 175.913 -12196.8 287.493 -282.372 285.377 -12897.4 GPRESSURE: 2366000 821.46 50.2028 -50.9087 -2.93166 333.995 118.219 -178.529 164.887 -934.799 PRESSAVG: 2366000 598.618 13.3682 -15.9194 13.3682 450.234 56.6542 -23.1727 51.0842 -1078.56 GPRESSAVG: 2366000 604.587 11.189 -19.2308 8.25266 453.476 45.4264 -26.1609 49.9381 -1082.43 TIMING: 2366000 CPU: 55042.9, 0.0232887/step Wall: 55042.9, 0.0232887/step, 23.5087 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2366000 6287.4896 12297.9627 5006.7995 253.4016 -113360.4181 1217.1452 1.2907 0.0000 35186.3100 -53110.0188 308.2806 -88296.3288 -52932.4991 308.9050 -12011.0380 73.5519 456593.4626 -9.9010 -8.1212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2366000 WRITING COORDINATES TO DCD FILE AT STEP 2366000 WRITING COORDINATES TO RESTART FILE AT STEP 2366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2366000 FINISHED WRITING RESTART VELOCITIES SMD 2366100 -25.2141 -2.81925 -17.9495 0 0 -23.1736 PRESSURE: 2366100 -11111.5 -365.936 -37.313 -365.936 -11996.5 215.197 -44.1975 216.523 -13432.1 GPRESSURE: 2366100 609.256 -198.308 -39.856 -357.506 373.966 126.333 37.4348 357.475 -1370.05 PRESSAVG: 2366100 640.682 6.14495 47.4387 6.14495 393.947 139.128 38.2259 141.562 -975.795 GPRESSAVG: 2366100 638.928 15.6451 38.6601 -8.50448 399.025 149.044 40.9497 153.41 -976.046 ENERGY: 2366100 6351.9908 12295.7004 5005.6524 253.7907 -113237.7971 1241.5855 0.8782 0.0000 35012.7805 -53075.4186 306.7602 -88088.1990 -52893.2418 307.3356 -12180.0267 -128.9435 457209.8017 19.6110 20.6357 SMD 2366200 -25.3226 -2.60314 -18.5453 0 -0 18.1559 PRESSURE: 2366200 -10854 150.841 230.172 150.841 -11650.5 -118.993 216.961 -116.46 -13699 GPRESSURE: 2366200 1129.55 -64.368 172.462 75.6806 600.713 -52.956 181.248 18.0556 -1379.18 PRESSAVG: 2366200 827.63 -56.4579 90.3114 -56.4579 345.274 141.873 79.0751 144.39 -1219.66 GPRESSAVG: 2366200 829.777 -58.9651 94.8372 -51.3602 340.765 140.119 81.872 135.587 -1219.07 ENERGY: 2366200 6356.8515 12119.9906 4998.2567 239.9028 -113879.2825 1615.1735 1.2747 0.0000 35481.3794 -53066.4534 310.8658 -88547.8328 -52880.0775 309.2291 -12067.8352 117.0281 456152.6694 -15.5845 -16.1765 SMD 2366300 -25.1585 -2.1711 -18.4667 0 -0 12.6221 PRESSURE: 2366300 -11411.4 -310.414 272.581 -310.414 -11884.3 -40.9173 272.946 -50.5453 -13016.9 GPRESSURE: 2366300 411.117 -292.456 169.517 -361.908 8.26505 -114.263 157.518 10.672 -1006.9 PRESSAVG: 2366300 752.299 -84.9444 100.23 -84.9444 363.984 124.555 92.8675 120.391 -1127.46 GPRESSAVG: 2366300 749.284 -87.0651 112.386 -81.5404 375.748 123.656 83.8875 116.937 -1132 ENERGY: 2366300 6350.5422 12222.8488 5051.9342 270.9108 -113316.5874 1269.8553 0.9695 0.0000 35163.7792 -52985.7473 308.0832 -88149.5266 -52800.1683 309.4619 -12104.2064 -195.8384 457764.4151 -3.7244 -2.3222 SMD 2366400 -25.2963 -1.97579 -18.1257 0 0 -11.1378 PRESSURE: 2366400 -11221.3 -239.346 200.47 -239.346 -11983.1 71.4889 202.044 62.1761 -12938.7 GPRESSURE: 2366400 719.386 -54.3416 138.571 -229.132 202.045 -11.4198 195.466 190.675 -891.178 PRESSAVG: 2366400 719.315 -157.622 136.721 -157.622 425.595 137.594 139.302 127.073 -1167.97 GPRESSAVG: 2366400 716.47 -147.134 129.549 -157.408 420.616 140.271 140.711 132.586 -1170.7 ENERGY: 2366400 6368.7735 12185.9753 5060.9013 255.6753 -113220.2680 1141.9305 2.1628 0.0000 35335.5942 -52869.2550 309.5885 -88204.8493 -52681.4073 309.0612 -12047.6776 10.0844 458283.5030 -7.6851 -11.2039 SMD 2366500 -25.2988 -1.83291 -17.7109 0 0 -40.024 PRESSURE: 2366500 -11571.5 4.90697 310.037 4.90697 -11932.1 62.2206 320.414 62.3868 -13627.1 GPRESSURE: 2366500 575.098 35.0144 275.016 49.2997 459.302 -20.8129 221.048 85.6104 -1305.54 PRESSAVG: 2366500 666.6 -158.558 38.2813 -158.558 339.028 124.954 47.039 115.267 -1132.27 GPRESSAVG: 2366500 664.736 -167.829 40.6699 -156.707 340.127 114.862 43.6749 114.571 -1119.73 ENERGY: 2366500 6403.5948 12248.2788 5062.2426 265.4478 -113404.7936 1304.6226 1.2325 0.0000 35233.6620 -52885.7125 308.6954 -88119.3745 -52699.7137 309.3871 -12376.9131 -90.3813 458234.9004 -42.2157 -38.2877 SMD 2366600 -25.0106 -2.08625 -17.9471 0 0 -23.688 PRESSURE: 2366600 -11033.6 -167.372 124.085 -167.372 -12253.1 38.0604 137.655 37.4068 -13169 GPRESSURE: 2366600 1041.1 -39.5872 -13.6783 129.833 59.654 17.172 337.289 171.723 -1111.75 PRESSAVG: 2366600 604.158 -67.3722 126.418 -67.3722 399.392 202.817 139.63 201.584 -961.437 GPRESSAVG: 2366600 611.677 -57.2956 120.183 -70.473 397.161 208.23 143.118 194.153 -965.77 ENERGY: 2366600 6288.0852 12097.3909 5071.9100 256.4184 -113536.8681 1389.4702 1.4098 0.0000 35510.5978 -52921.5859 311.1218 -88432.1837 -52728.5229 309.7172 -12151.9067 -3.6632 458476.8508 14.0377 14.3560 SMD 2366700 -25.5078 -2.31041 -17.8408 0 0 -31.1388 PRESSURE: 2366700 -11591.8 -39.1137 -29.1732 -39.1137 -12016.9 32.359 -26.6226 27.6239 -13903.1 GPRESSURE: 2366700 644.395 -21.6058 41.9829 165.448 430.791 25.5664 126.292 91.838 -1659.02 PRESSAVG: 2366700 732.943 -6.30266 61.0206 -6.30266 340.531 134.523 68.1467 132.512 -1084.52 GPRESSAVG: 2366700 738.2 -23.5672 58.1542 -9.49737 331.413 133.758 82.7914 137.06 -1085.05 ENERGY: 2366700 6304.0178 12318.3232 5037.6498 266.0812 -113473.8640 1400.9508 1.6655 0.0000 35294.2995 -52850.8761 309.2267 -88145.1755 -52660.4539 309.9171 -12503.9417 -194.6122 458696.5701 -3.6821 -5.1445 SMD 2366800 -25.7273 -2.54365 -18.2003 0 0 -6.23515 PRESSURE: 2366800 -11289.5 -107.826 -67.8846 -107.826 -11940.6 214.44 -57.982 203.63 -13683.1 GPRESSURE: 2366800 876.243 -156.752 18.658 79.8591 465.851 195.911 129.363 259.479 -1487.1 PRESSAVG: 2366800 784.306 -6.84921 10.0052 -6.84921 381.995 17.3098 16.77 7.31573 -1156.92 GPRESSAVG: 2366800 774.97 -0.288515 16.4338 -2.90956 390.371 16.072 6.58004 9.43933 -1161.55 ENERGY: 2366800 6370.2079 12444.9661 5062.3759 251.6732 -113500.3836 1334.3133 1.5739 0.0000 35211.4853 -52823.7881 308.5011 -88035.2734 -52637.2988 309.8543 -12304.4311 -48.3346 457660.5713 3.1272 1.2649 SMD 2366900 -25.4642 -2.9115 -18.5048 0 -0 14.8512 PRESSURE: 2366900 -11041 -395.952 139.679 -395.952 -11267.3 24.3671 146.948 22.8434 -13239.8 GPRESSURE: 2366900 1078.54 -78.1638 108.209 -113.443 636.041 41.6272 84.7571 64.1083 -1222.27 PRESSAVG: 2366900 752.276 -101.065 116.62 -101.065 364.848 34.0007 123.065 29.9718 -1119.99 GPRESSAVG: 2366900 752.42 -98.5777 120.459 -99.4026 363.411 31.8192 127.305 38.1588 -1120.89 ENERGY: 2366900 6456.4562 12187.6972 5028.2598 239.8123 -113195.1498 1201.3257 1.2416 0.0000 35272.6914 -52807.6657 309.0374 -88080.3571 -52626.2730 309.4452 -11849.3847 164.1026 457829.1414 -0.9549 -1.6875 SMD 2367000 -25.1488 -2.92837 -18.4724 0 -0 12.5341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2367000 -11599.5 -61.6143 204.28 -61.6143 -11400.3 227.646 197.901 233.111 -13391.3 GPRESSURE: 2367000 673.787 -78.4465 220.279 121.924 813.78 103.344 150.49 131.416 -1067.9 PRESSAVG: 2367000 756.917 -53.0279 150.085 -53.0279 391.938 57.3734 147.992 58.4473 -1192.96 GPRESSAVG: 2367000 757.108 -58.9159 139.976 -57.2073 391.666 58.2276 136.722 60.4258 -1182.88 TIMING: 2367000 CPU: 55066.2, 0.0232276/step Wall: 55066.2, 0.0232276/step, 23.4405 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2367000 6293.8331 12293.2409 4994.1064 247.7938 -113541.6882 1472.7216 0.5402 0.0000 35390.9014 -52848.5508 310.0731 -88239.4522 -52651.9366 310.8382 -12130.3775 139.8906 456628.0630 -14.7033 -11.3701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2367000 WRITING COORDINATES TO DCD FILE AT STEP 2367000 WRITING COORDINATES TO RESTART FILE AT STEP 2367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2367000 FINISHED WRITING RESTART VELOCITIES SMD 2367100 -24.8751 -2.50829 -18.6959 0 -0 27.9953 PRESSURE: 2367100 -11345.5 -360.903 132.376 -360.903 -11337.1 264.175 119.315 272.489 -12838.2 GPRESSURE: 2367100 801.6 -281.156 276.029 -233.307 740.745 288.146 372.015 101.269 -926.682 PRESSAVG: 2367100 751.242 -76.5054 83.2164 -76.5054 466.309 26.7111 72.3816 34.6683 -1190.34 GPRESSAVG: 2367100 747.84 -74.1318 91.2943 -74.0287 466.35 28.1339 80.818 25.5087 -1189.92 ENERGY: 2367100 6343.3661 12442.3951 5047.9408 266.0233 -113253.2169 1182.3628 1.2550 0.0000 35228.7298 -52741.1440 308.6522 -87969.8738 -52549.5315 310.5310 -11840.2548 205.2211 457073.4500 9.0704 8.0906 SMD 2367200 -24.9754 -2.25775 -18.7489 0 -0 31.6059 PRESSURE: 2367200 -11317.1 -311.401 -13.0118 -311.401 -12634.6 -333.585 -34.4939 -329.096 -13118 GPRESSURE: 2367200 504.179 -316.922 259.227 -293.74 -242.936 18.8039 104.114 90.0918 -1047.02 PRESSAVG: 2367200 670.793 -98.8516 171.202 -98.8516 411.145 62.3098 154.538 69.3692 -1077.8 GPRESSAVG: 2367200 674.051 -89.8255 166.357 -107.237 415.594 70.2582 152.111 74.2703 -1081.79 ENERGY: 2367200 6396.9898 12321.8460 5027.5832 245.5680 -113167.0039 1068.7071 0.7878 0.0000 35316.1556 -52789.3663 309.4182 -88105.5219 -52611.9684 309.8059 -12356.5454 -261.9269 456346.2686 1.3786 2.6191 SMD 2367300 -25.2724 -2.23708 -18.6837 0 -0 27.0075 PRESSURE: 2367300 -10596 73.4411 249.229 73.4411 -11300.1 175.999 242.455 168.539 -13720.8 GPRESSURE: 2367300 1170.53 -80.5718 323.916 10.7765 683.87 175.049 228.796 386.443 -1334.59 PRESSAVG: 2367300 781.08 -49.0117 57.9113 -49.0117 315.204 100.09 44.6645 97.0267 -1077.37 GPRESSAVG: 2367300 777.254 -59.2003 57.7706 -35.264 321.553 94.711 44.7933 95.6142 -1069.6 ENERGY: 2367300 6391.8375 12360.1907 4985.5754 251.4453 -113409.9897 1264.4424 0.5623 0.0000 35287.3840 -52868.5520 309.1661 -88155.9360 -52687.8094 310.2622 -11872.3119 173.2725 455532.5759 6.3059 9.7344 SMD 2367400 -25.5628 -2.39429 -18.2555 0 0 -2.8148 PRESSURE: 2367400 -10930.2 -259.753 -42.6124 -259.753 -12001.5 255.982 -51.8313 242.284 -13263.3 GPRESSURE: 2367400 1280.97 6.49495 -89.3479 -344.79 695.116 157.25 213.335 -1.29103 -1029.46 PRESSAVG: 2367400 845.547 -110.915 145.724 -110.915 295.981 33.8393 138.662 24.3996 -1139.88 GPRESSAVG: 2367400 851.602 -99.679 146.72 -115.546 299.401 35.7143 142.85 22.5661 -1144.79 ENERGY: 2367400 6309.0795 12432.2107 5044.2188 253.1365 -113821.6291 1358.1877 1.6206 0.0000 35541.6373 -52881.5381 311.3937 -88423.1754 -52698.1770 311.0099 -12065.0108 315.5413 454488.8744 0.5510 2.0705 SMD 2367500 -25.2753 -2.08473 -17.9556 0 0 -23.7207 PRESSURE: 2367500 -11937 -99.179 -306.242 -99.179 -12770.7 407.448 -310.287 402.691 -13516.2 GPRESSURE: 2367500 413.736 -183.461 -97.1961 -38.1239 -51.7431 244.827 16.9376 436.802 -1448.22 PRESSAVG: 2367500 778.722 -44.4534 76.7166 -44.4534 381.379 119.075 69.4909 107.821 -1158.15 GPRESSAVG: 2367500 784.057 -44.861 73.7788 -38.4417 375.354 117.038 77.4165 107.332 -1164.08 ENERGY: 2367500 6357.0324 12375.0314 5055.8723 242.9788 -113216.7036 1108.5395 0.7059 0.0000 35191.3655 -52885.1778 308.3249 -88076.5433 -52702.5016 310.4180 -12741.2710 -362.0766 456417.3694 0.6499 -1.5560 SMD 2367600 -24.8824 -2.04328 -17.8754 0 0 -29.3615 PRESSURE: 2367600 -11741.7 -368.566 62.8196 -368.566 -12199.8 292.45 60.2324 291.055 -13830.6 GPRESSURE: 2367600 370.769 -240.344 120.729 -226.713 389.811 262.892 125.291 217.283 -1723.4 PRESSAVG: 2367600 680.84 33.2727 150.461 33.2727 409.341 152.301 145.243 147.202 -1006.62 GPRESSAVG: 2367600 681.355 24.7739 163.835 34.6852 395.749 147.721 136.872 142.55 -1000.56 ENERGY: 2367600 6266.7461 12311.6884 5069.9502 235.6525 -113181.5343 1090.8879 0.4352 0.0000 35225.0601 -52981.1139 308.6201 -88206.1740 -52790.5451 308.7692 -12590.6930 -320.9416 455791.6407 27.8523 25.5144 SMD 2367700 -24.6992 -2.39457 -18.2012 0 0 -6.79697 PRESSURE: 2367700 -11528 -416.012 247.894 -416.012 -12427.5 314.801 250.767 322.509 -12670.7 GPRESSURE: 2367700 995.848 -190.166 246.026 -159.097 209.617 119.005 108.401 92.8679 -566.46 PRESSAVG: 2367700 649.328 9.52041 98.8016 9.52041 302.48 173.194 102.55 176.714 -1007.47 GPRESSAVG: 2367700 641.137 11.6245 99.3682 7.71202 317.311 176.568 97.6233 173.087 -1008.18 ENERGY: 2367700 6362.2847 12191.9174 5081.3405 257.7234 -113405.6942 1233.0838 0.4937 0.0000 35378.4644 -52900.3863 309.9641 -88278.8508 -52717.7053 309.4723 -12208.7370 213.0019 455643.4788 -18.5552 -16.5772 SMD 2367800 -25.2215 -2.8793 -18.7141 0 -0 28.7744 PRESSURE: 2367800 -11463.9 -183.813 -45.0657 -183.813 -12206.8 412.735 -58.1555 420.507 -12898.6 GPRESSURE: 2367800 817.176 136.988 60.5986 -23.1712 277.362 201.958 -85.8253 239.556 -799.847 PRESSAVG: 2367800 676.02 58.4199 111.699 58.4199 311.662 242.866 105.363 250.334 -989.898 GPRESSAVG: 2367800 684.622 59.6099 101.944 54.8696 295.628 236.225 105.886 256.67 -995.245 ENERGY: 2367800 6452.4498 12310.5635 5050.7330 246.9092 -113415.1838 1270.4524 0.6534 0.0000 35195.9084 -52887.5141 308.3647 -88083.4225 -52708.7625 310.2554 -12189.7797 98.2302 455206.4554 -0.7390 -4.9985 SMD 2367900 -25.3131 -2.5567 -18.2496 0 0 -3.57344 PRESSURE: 2367900 -11820.3 -226.699 362.449 -226.699 -12077.2 321.643 354.783 322.301 -13274 GPRESSURE: 2367900 248.445 -78.5158 337.218 -149.549 347.807 -74.066 401.66 64.6722 -1238.51 PRESSAVG: 2367900 694.483 -18.6207 80.4634 -18.6207 321.412 213.768 70.6521 217.296 -1006.77 GPRESSAVG: 2367900 681.642 -22.3535 71.8403 -21.1516 326.123 215.257 74.6893 210.502 -1000.69 ENERGY: 2367900 6393.0536 12245.4463 5086.2292 254.6559 -113282.6171 1123.8097 0.6803 0.0000 35356.5141 -52822.2280 309.7718 -88178.7421 -52632.8316 310.0901 -12390.4934 -214.0853 455946.4021 3.0430 2.3590 SMD 2368000 -25.2666 -1.83211 -17.8518 0 0 -31.2787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2368000 -11454.7 -316.688 365.243 -316.688 -11401.4 330.89 362.745 328.824 -12841.1 GPRESSURE: 2368000 855.824 -23.2131 160.323 -150.114 818.382 171.378 310.855 201.074 -1018.52 PRESSAVG: 2368000 690.926 -20.9004 105.693 -20.9004 355.113 166.73 100.929 164.455 -1144.25 GPRESSAVG: 2368000 698.654 -20.7826 110.874 -19.4053 361.292 165.403 102.749 171.141 -1151.56 TIMING: 2368000 CPU: 55089.3, 0.0230921/step Wall: 55089.3, 0.0230921/step, 23.2974 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2368000 6280.2109 12476.1267 5037.2568 247.1093 -113437.5934 1344.6896 0.5369 0.0000 35242.5468 -52809.1165 308.7733 -88051.6633 -52621.6529 309.5185 -11899.0899 218.5606 455533.8172 -32.7377 -30.5379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2368000 WRITING COORDINATES TO DCD FILE AT STEP 2368000 WRITING COORDINATES TO RESTART FILE AT STEP 2368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2368000 FINISHED WRITING RESTART VELOCITIES SMD 2368100 -25.3528 -1.64296 -17.8657 0 0 -30.3809 PRESSURE: 2368100 -11429.8 85.5689 440.947 85.5689 -11712.8 242.231 450.646 240.107 -13753.8 GPRESSURE: 2368100 747.411 129.776 122.497 346.715 541.202 192.247 386.685 22.2433 -1560.56 PRESSAVG: 2368100 664.167 -18.8438 198.481 -18.8438 457.146 79.5496 201.808 73.9058 -1180.29 GPRESSAVG: 2368100 670.097 -9.22036 199.36 -14.8947 453.602 76.6386 201.169 78.5876 -1172.64 ENERGY: 2368100 6342.1565 12337.5734 5048.7007 233.8588 -113188.2020 1230.0260 0.4392 0.0000 35257.8639 -52737.5835 308.9075 -87995.4474 -52552.3667 310.4455 -12298.7920 -90.6484 455919.1970 -19.6595 -16.3130 SMD 2368200 -25.6858 -2.42245 -17.7683 0 0 -37.2169 PRESSURE: 2368200 -11211.8 62.1921 208.664 62.1921 -12025.6 -165.67 216.477 -174.236 -12938.6 GPRESSURE: 2368200 677.651 75.1038 291.804 58.0847 237.23 -429.407 146.666 -249.25 -1028.68 PRESSAVG: 2368200 787.733 5.17373 163.512 5.17373 400.216 168.053 175.198 162.02 -1182.44 GPRESSAVG: 2368200 773.105 3.54637 163.941 2.77349 401.619 175.032 183.133 165.615 -1187.41 ENERGY: 2368200 6257.8578 12416.1778 5021.4029 253.5753 -113051.3498 987.5436 0.6157 0.0000 35356.0182 -52758.1586 309.7674 -88114.1768 -52573.4258 309.9417 -12058.6485 -37.9342 456262.0491 1.8379 -4.2275 LDB: ============= START OF LOAD BALANCING ============== 55138.3 LDB: ============== END OF LOAD BALANCING =============== 55138.3 SMD 2368300 -25.6489 -2.99 -17.4027 0 0 -62.6877 PRESSURE: 2368300 -10958.9 397.199 318.489 397.199 -12036 -56.3343 331.677 -70.2447 -12930.8 GPRESSURE: 2368300 1214.33 208.128 18.0384 201.389 405.345 -159.038 320.198 -233.774 -893.998 PRESSAVG: 2368300 625.544 15.8594 213.754 15.8594 328.806 65.8992 224.805 49.71 -1067.94 GPRESSAVG: 2368300 626.964 0.180109 215.627 14.9126 330.623 62.9796 220.518 51.4544 -1062.8 ENERGY: 2368300 6404.7675 12271.5067 4985.7331 261.5884 -113353.8288 1276.9773 0.8331 0.0000 35340.9551 -52811.4676 309.6355 -88152.4227 -52629.2102 310.1506 -11975.2438 241.8925 455492.2973 -37.8635 -35.0718 LDB: ============= START OF LOAD BALANCING ============== 55140.6 LDB: TIME 55140.6 LOAD: AVG 1.53825 MAX 1.6024 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25408 LDB: TIME 55140.6 LOAD: AVG 1.53825 MAX 1.6024 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25408 LDB: ============== END OF LOAD BALANCING =============== 55140.6 SMD 2368400 -25.5604 -3.01369 -16.616 0 0 -117.42 PRESSURE: 2368400 -10968.3 -213.509 651.015 -213.509 -12241.3 94.016 655.198 83.5818 -13711.4 GPRESSURE: 2368400 976.615 -99.6182 538.379 -47.7918 141.734 -12.0182 417.24 198.325 -1801.88 PRESSAVG: 2368400 717.926 60.1901 153.561 60.1901 476.857 87.0692 163.189 76.5563 -1182.36 GPRESSAVG: 2368400 721.418 84.4563 152.596 67.0502 477.224 89.6156 155.065 67.2869 -1177.12 ENERGY: 2368400 6349.1336 12360.9235 5073.9243 236.1075 -113184.4773 1108.7782 0.3841 0.0000 35347.2799 -52707.9460 309.6909 -88055.2259 -52523.6398 310.3750 -12306.9902 -227.8428 456410.5943 4.1421 7.1745 SMD 2368500 -25.4347 -2.81487 -16.4707 0 0 -127.584 PRESSURE: 2368500 -11661 218.482 134.126 218.482 -12552.1 239.42 144.416 234.143 -13681.5 GPRESSURE: 2368500 433.21 68.9252 58.4906 -6.41845 -85.7001 108.112 245.55 182.49 -1541.28 PRESSAVG: 2368500 822.782 42.8964 215.408 42.8964 317.373 148.866 219.607 141.902 -1072.17 GPRESSAVG: 2368500 820.4 26.538 222.665 41.1217 309.289 146.737 220.208 146.672 -1075.66 ENERGY: 2368500 6323.7829 12357.1788 5035.2930 245.8585 -113465.6065 1236.1667 0.9644 0.0000 35611.2269 -52655.1352 312.0034 -88266.3621 -52466.6814 311.1887 -12631.5306 -397.9220 457074.7531 22.6606 18.0092 SMD 2368600 -25.0477 -2.35544 -16.9427 0 0 -94.8595 PRESSURE: 2368600 -10589.9 68.4249 245.049 68.4249 -12116.7 3.91029 259.952 2.26806 -13419.7 GPRESSURE: 2368600 1297.36 3.21607 290.554 -4.33655 547.714 -1.14098 131.018 29.5656 -1139.54 PRESSAVG: 2368600 861.048 -17.0656 143.625 -17.0656 443.923 113.748 160.369 107.107 -1230.27 GPRESSAVG: 2368600 860.858 -15.4416 142.531 -12.4579 442.402 124.722 169.35 107.532 -1227.73 ENERGY: 2368600 6470.9949 12376.8984 5018.2702 233.8061 -113320.9320 1283.9526 1.2863 0.0000 35309.1381 -52626.5854 309.3567 -87935.7236 -52447.7800 310.6282 -12042.1084 235.1774 457380.9940 24.9002 25.1776 SMD 2368700 -25.5302 -2.23303 -16.947 0 0 -94.6295 PRESSURE: 2368700 -10601.4 -56.6374 249.837 -56.6374 -11698.6 193.642 266.816 181.447 -12796.2 GPRESSURE: 2368700 1155.99 -14.0254 277.457 -223.604 719.032 74.3654 161.25 236.615 -983.114 PRESSAVG: 2368700 786.742 66.4193 225.552 66.4193 323.293 89.544 240.898 83.5219 -1160.72 GPRESSAVG: 2368700 792.336 68.5409 220.547 55.7493 327.882 76.2423 238.525 80.7324 -1171.57 ENERGY: 2368700 6427.9578 12253.9745 4984.8560 233.7279 -113350.6215 1369.0774 1.7100 0.0000 35591.9696 -52487.3483 311.8347 -88079.3179 -52309.9315 310.9636 -11698.7367 297.3014 456015.7282 -16.8947 -17.1170 SMD 2368800 -25.6191 -2.53605 -17.5196 0 0 -54.9133 PRESSURE: 2368800 -10934.4 -81.7419 104.681 -81.7419 -11717.4 391.851 130.052 379.261 -13358.4 GPRESSURE: 2368800 883.867 -104.923 120.068 -54.9841 388.38 285.371 83.4443 333.827 -1230.43 PRESSAVG: 2368800 831.628 3.31661 44.8466 3.31661 422.842 213.869 77.9354 196.706 -1236.99 GPRESSAVG: 2368800 827.617 9.72902 40.7273 6.37239 415.044 218.939 67.0742 190.924 -1231.45 ENERGY: 2368800 6416.1022 12364.2308 5056.4426 244.9134 -113263.7822 1269.3627 1.9914 0.0000 35499.6162 -52411.1230 311.0256 -87910.7392 -52225.4648 311.5503 -12003.4312 13.9394 457165.5150 5.8255 3.7377 SMD 2368900 -25.8649 -2.48516 -18.0415 0 0 -18.7268 PRESSURE: 2368900 -11109.9 349.756 409.308 349.756 -11961.6 931.962 421.833 911.788 -13323.6 GPRESSURE: 2368900 790.195 102.821 257.883 16.767 414.066 817.518 388.03 474.232 -1249.24 PRESSAVG: 2368900 782.736 64.0501 93.9136 64.0501 457.333 108.464 109.637 94.7274 -1130.35 GPRESSAVG: 2368900 781.66 57.6444 88.0162 61.1553 458.592 111.729 118.271 94.9322 -1129.33 ENERGY: 2368900 6486.0401 12382.6878 5027.5852 230.6881 -113097.7400 1202.7159 1.8140 0.0000 35448.7129 -52317.4960 310.5796 -87766.2088 -52134.9436 311.9319 -12131.6961 -14.9943 456219.5820 36.5726 36.9743 SMD 2369000 -25.3042 -2.22558 -18.1091 0 0 -14.0988 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2369000 -11196.3 17.54 191.612 17.54 -11610.9 129.285 198.084 111.187 -13385.7 GPRESSURE: 2369000 668.135 59.089 189.999 -48.0192 363.802 138.048 219.263 228.036 -1629.11 PRESSAVG: 2369000 697.781 49.3438 148.106 49.3438 375.548 174.447 153.178 154.191 -1162.92 GPRESSAVG: 2369000 704.506 43.5672 158.376 54.3919 378.046 178.044 153.145 159.867 -1155.03 TIMING: 2369000 CPU: 55112.5, 0.0232308/step Wall: 55112.5, 0.0232308/step, 23.4308 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2369000 6269.2453 12269.2674 5057.9157 251.2829 -113011.8085 1202.1323 1.9901 0.0000 35604.9372 -52355.0376 311.9483 -87959.9748 -52165.1277 311.8441 -12064.3012 -199.0570 457001.8268 -29.8629 -24.1605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2369000 WRITING COORDINATES TO DCD FILE AT STEP 2369000 WRITING COORDINATES TO RESTART FILE AT STEP 2369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2369000 FINISHED WRITING RESTART VELOCITIES SMD 2369100 -25.5119 -1.73849 -17.8949 0 0 -29.0468 PRESSURE: 2369100 -11700.5 234.279 42.2449 234.279 -12124.1 42.7021 73.0052 23.241 -12884.6 GPRESSURE: 2369100 626.334 167.264 -21.5535 242.751 295.121 -179.978 62.4297 -36.9344 -1075.25 PRESSAVG: 2369100 719.258 17.8603 164.406 17.8603 402.827 97.785 180.739 80.5256 -1004.74 GPRESSAVG: 2369100 718.167 21.1877 161.676 20.9987 412.747 82.9346 179.11 89.0698 -1013.09 ENERGY: 2369100 6256.0914 12354.8778 5064.7386 254.0160 -113187.8239 1231.9908 1.8925 0.0000 35559.4539 -52464.7630 311.5498 -88024.2169 -52272.2248 310.9958 -12236.3878 -51.2667 457072.7646 39.1135 39.2759 SMD 2369200 -24.8418 -1.92887 -17.6259 0 0 -47.8102 PRESSURE: 2369200 -11138.1 87.0054 156.389 87.0054 -11875.2 198.784 165.008 185.499 -13114.7 GPRESSURE: 2369200 1113.04 -15.6608 237.098 17.3214 724.216 35.8415 -4.29988 9.23844 -687.954 PRESSAVG: 2369200 714.719 51.8068 96.847 51.8068 402.717 89.4436 107.685 77.0016 -1145.57 GPRESSAVG: 2369200 710.708 53.6472 99.3028 44.3395 395.108 96.5192 104.769 62.2622 -1139.25 ENERGY: 2369200 6381.5637 12208.8498 5026.9279 234.4837 -113321.6982 1572.9341 1.3320 0.0000 35535.9854 -52359.6217 311.3442 -87895.6070 -52174.0190 311.0864 -12042.6790 383.1022 455600.3565 -9.3779 -11.1439 SMD 2369300 -24.7131 -2.40198 -17.4784 0 0 -58.1274 PRESSURE: 2369300 -11339.3 -6.95837 149.298 -6.95837 -11819.4 258.582 149.321 260.415 -13139.5 GPRESSURE: 2369300 814.85 -87.4954 -12.3853 -191.532 325.531 164.511 21.3195 304.46 -881.171 PRESSAVG: 2369300 723.294 -20.5063 44.3603 -20.5063 345.255 134.632 51.3755 129.869 -1019.58 GPRESSAVG: 2369300 726.384 -23.3853 51.5179 -21.7395 343.773 143.088 57.5454 135.247 -1026.03 ENERGY: 2369300 6448.1251 12295.0183 5055.0883 253.8592 -113113.0270 1053.0348 0.5560 0.0000 35625.9277 -52381.4176 312.1322 -88007.3453 -52198.2645 311.5454 -12099.4014 86.4035 456073.5681 16.3231 14.7099 SMD 2369400 -25.0436 -3.19141 -17.3592 0 0 -66.4759 PRESSURE: 2369400 -12457.2 -51.4441 463.555 -51.4441 -11952 113.085 459.543 114.835 -13881.1 GPRESSURE: 2369400 245.611 180.144 434.722 -83.8192 547.373 247.893 421.44 114.301 -1607.14 PRESSAVG: 2369400 674.996 -64.2977 181.528 -64.2977 419.728 130.239 181.78 130.837 -1116.16 GPRESSAVG: 2369400 672.824 -65.6113 181.871 -65.1298 426.073 130.204 190.91 130.214 -1124.08 ENERGY: 2369400 6409.8371 12163.4648 5050.8582 252.1313 -113181.2028 1261.0621 0.4828 0.0000 35565.8137 -52477.5527 311.6055 -88043.3664 -52296.4950 312.3234 -12763.4359 -271.3859 456308.0395 -7.1461 -8.3952 SMD 2369500 -25.3162 -3.8452 -16.988 0 0 -92.3365 PRESSURE: 2369500 -11173.4 -212.41 -0.591813 -212.41 -11528 419.769 -5.80025 415.391 -13865.7 GPRESSURE: 2369500 804.621 -88.2635 43.7961 -107.608 630.054 263.804 81.3436 295.867 -1559.79 PRESSAVG: 2369500 692.79 -101.69 47.3975 -101.69 494.154 79.4823 41.3669 80.4188 -1140.89 GPRESSAVG: 2369500 698.272 -98.2209 53.0567 -91.3952 483.23 74.367 29.1658 85.6164 -1140.16 ENERGY: 2369500 6417.1301 12264.5753 5049.2510 257.9483 -112959.5509 1040.5790 1.0188 0.0000 35537.9926 -52391.0558 311.3618 -87929.0484 -52213.1167 312.0367 -12189.0262 -41.7047 457823.0419 15.3526 13.7823 SMD 2369600 -25.5374 -4.15773 -16.5035 0 0 -126.071 PRESSURE: 2369600 -11399.8 -46.4511 69.435 -46.4511 -11238.8 -68.6264 71.2015 -74.0331 -13378.3 GPRESSURE: 2369600 773.634 -156.002 35.1062 -12.0535 675.194 -21.3135 108.081 -130.167 -1117.38 PRESSAVG: 2369600 662.484 -70.9843 50.7392 -70.9843 407.777 74.2125 48.9001 67.6731 -1083.67 GPRESSAVG: 2369600 660.09 -65.9744 34.7998 -77.0624 410.392 75.8638 52.5808 65.0935 -1077.21 ENERGY: 2369600 6324.6940 12291.7899 5057.6112 257.1804 -112937.9147 1216.6817 1.3870 0.0000 35396.5197 -52392.0508 310.1223 -87788.5705 -52201.2917 311.0826 -12005.6386 110.4830 457759.1903 -4.4691 -2.2414 SMD 2369700 -26.0504 -4.07569 -16.1642 0 0 -149.71 PRESSURE: 2369700 -11727.3 -39.1652 150.383 -39.1652 -11466.3 -193.057 145.116 -191.525 -12986.7 GPRESSURE: 2369700 571.798 -164.879 198.702 23.3351 638.988 -87.0038 217.063 37.0933 -627.217 PRESSAVG: 2369700 645.754 25.8413 181.607 25.8413 418.847 10.7347 182.474 8.65477 -1124.25 GPRESSAVG: 2369700 641.922 21.0081 185.467 24.044 425.621 6.62586 171.934 11.1605 -1119.57 ENERGY: 2369700 6294.0116 12218.7800 5092.9701 257.4912 -113040.5368 1211.8938 0.8221 0.0000 35444.2894 -52520.2786 310.5408 -87964.5680 -52329.4296 310.1762 -12060.0862 194.5234 456428.4913 -19.8814 -17.3420 SMD 2369800 -26.2218 -3.63587 -16.2053 0 0 -146.927 PRESSURE: 2369800 -11725.2 -2.17505 80.344 -2.17505 -11261.6 -261.637 93.9545 -260.004 -12972.3 GPRESSURE: 2369800 495.88 -12.2548 124.55 39.5731 568.18 9.51734 274.18 -204.108 -1023.61 PRESSAVG: 2369800 560.518 -40.5112 90.3456 -40.5112 499.13 79.3316 107.108 77.8761 -1045.69 GPRESSAVG: 2369800 561.967 -41.6636 87.6037 -40.5309 491.754 85.5568 127.698 71.1145 -1051.72 ENERGY: 2369800 6343.8112 12317.3072 5097.1658 268.7689 -112968.8893 1086.9587 0.6808 0.0000 35387.1258 -52467.0709 310.0400 -87854.1967 -52280.8543 310.1209 -11986.3702 13.4849 456959.4659 4.6513 0.6671 SMD 2369900 -25.8479 -2.97559 -16.5551 0 0 -122.695 PRESSURE: 2369900 -11516.9 -227.688 -67.0129 -227.688 -11314.1 189.939 -48.3123 191.702 -13479 GPRESSURE: 2369900 607.551 -285.838 69.1161 -252.072 552.281 102.131 47.0629 420.748 -1449.59 PRESSAVG: 2369900 563.5 -61.2615 107.17 -61.2615 570.827 17.0567 120.66 18.2861 -1267.62 GPRESSAVG: 2369900 559.5 -56.7288 114.62 -47.8292 567.29 16.7727 112.592 24.4353 -1262.01 ENERGY: 2369900 6416.1185 12195.5887 5045.9478 245.8341 -113079.3820 1217.4364 1.3941 0.0000 35352.4187 -52604.6437 309.7359 -87957.0624 -52417.3429 310.1968 -12103.3251 -96.5867 457359.6938 -44.4315 -45.0739 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2370000 -25.7655 -2.1586 -17.198 0 0 -78.0971 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2370000 -11602.7 130.083 -37.0897 130.083 -11329.4 373.466 -1.74266 364.012 -13028.6 GPRESSURE: 2370000 645.792 -31.3854 52.9859 112.839 423.778 265.154 26.6105 169.211 -938.704 PRESSAVG: 2370000 688.495 76.0985 -1.65839 76.0985 627.927 96.7358 21.2866 91.2339 -1275.33 GPRESSAVG: 2370000 696.667 64.449 -12.3981 67.43 635.015 83.0991 27.4239 87.2836 -1276.33 TIMING: 2370000 CPU: 55135.7, 0.0232183/step Wall: 55135.7, 0.0232183/step, 23.4118 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370000 6351.3850 12317.6160 5062.5336 236.6716 -113118.0233 1277.7059 1.7851 0.0000 35209.4067 -52660.9194 308.4829 -87870.3261 -52474.9177 309.2445 -11986.9082 43.6216 457518.2175 13.6963 18.4516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2370000 WRITING COORDINATES TO DCD FILE AT STEP 2370000 WRITING COORDINATES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART VELOCITIES SMD 2370100 -25.0804 -1.73595 -18.1325 0 0 -13.2361 PRESSURE: 2370100 -12251.5 -53.1996 -239.173 -53.1996 -11507.1 160.031 -230.225 158.61 -13649.8 GPRESSURE: 2370100 -144.649 -13.9535 43.5029 -173.27 399.188 8.30652 -158.909 39.8023 -1523.5 PRESSAVG: 2370100 643.691 -42.3064 55.9116 -42.3064 579.588 22.721 77.4957 16.8624 -1196.32 GPRESSAVG: 2370100 639.692 -36.4975 60.7976 -30.8261 586.677 32.1476 67.1339 19.5141 -1194.51 ENERGY: 2370100 6395.1987 12311.7581 5106.8966 265.3955 -112905.0866 895.9295 2.0853 0.0000 35240.3718 -52687.4511 308.7542 -87927.8229 -52505.0050 309.9769 -12469.4688 -422.9885 459122.9404 8.9876 10.6183 SMD 2370200 -24.9832 -2.05733 -19.6645 0 -0 93.1389 PRESSURE: 2370200 -11946.9 -395.923 -134.064 -395.923 -11286.5 260.322 -135.63 262.506 -13110.1 GPRESSURE: 2370200 601.585 -83.4115 -22.3085 -155.386 782.152 199.758 -116.996 127.466 -927.663 PRESSAVG: 2370200 538.071 -19.2687 -68.2213 -19.2687 573.867 85.3889 -64.7621 88.0688 -1153.38 GPRESSAVG: 2370200 538.099 -15.6416 -62.7504 -33.2687 565.551 89.1106 -60.9839 84.5983 -1154.56 ENERGY: 2370200 6300.4969 12297.7036 5016.2279 255.5825 -113204.2648 1240.0164 2.1646 0.0000 35415.4368 -52676.6359 310.2880 -88092.0728 -52484.9588 310.5243 -12114.5047 152.0247 457166.9395 -13.8140 -16.9714 SMD 2370300 -24.736 -1.51922 -19.8103 0 -0 103.197 PRESSURE: 2370300 -11918.7 -37.7782 33.7554 -37.7782 -11023 130.574 26.0569 130.081 -13178.5 GPRESSURE: 2370300 576.787 170.718 168.919 89.627 1036.44 306.105 153.841 -133.545 -1071.43 PRESSAVG: 2370300 538.759 -36.3446 27.4092 -36.3446 551.42 146.544 23.5677 146.436 -1092.18 GPRESSAVG: 2370300 538.743 -39.3979 18.1889 -46.4292 551.703 138.376 26.1797 144.134 -1098.87 ENERGY: 2370300 6258.7838 12287.6416 5040.6413 266.5304 -112969.4099 1129.0574 1.7154 0.0000 35407.6155 -52577.4247 310.2195 -87985.0402 -52383.2760 310.1025 -12040.0724 180.5994 458560.3590 -0.6679 -2.8091 SMD 2370400 -24.7007 -0.917309 -19.6129 0 -0 89.4142 PRESSURE: 2370400 -11838.2 108.797 68.871 108.797 -11570.9 159.529 71.2354 147.832 -13463 GPRESSURE: 2370400 246.163 282.685 -32.9994 81.4766 504.064 181.013 -14.6318 -74.3103 -1530.97 PRESSAVG: 2370400 617.665 7.0387 97.9436 7.0387 585.945 79.845 93.9129 73.7481 -1205.88 GPRESSAVG: 2370400 607.982 8.29796 109.051 16.8767 580.788 86.1205 87.1781 76.4902 -1204.49 ENERGY: 2370400 6369.7564 12242.9381 5004.1068 246.6329 -113070.8525 1137.6167 1.9757 0.0000 35529.4259 -52538.4000 311.2867 -88067.8260 -52349.6726 309.9863 -12290.7087 -260.2485 458574.5794 -0.7570 -5.2411 SMD 2370500 -24.757 -0.658616 -19.3842 0 -0 73.453 PRESSURE: 2370500 -11630.8 87.2784 -167.689 87.2784 -11709 14.3807 -164.326 1.20681 -13418.7 GPRESSURE: 2370500 431.463 83.5329 -138.421 -114.928 326.55 113.336 -219.215 -88.6746 -1592.57 PRESSAVG: 2370500 548.469 65.5396 -7.48363 65.5396 581.434 155.726 -4.81277 142.015 -1132.45 GPRESSAVG: 2370500 551.004 59.5855 -18.8808 67.6916 582.975 156.308 9.60691 137.024 -1128.23 ENERGY: 2370500 6397.7795 12321.0232 5052.8240 259.3940 -113186.8339 1128.2452 2.4341 0.0000 35462.7091 -52562.4248 310.7022 -88025.1339 -52375.5180 310.8269 -12252.8300 -278.1868 458336.0718 -0.8484 1.9148 SMD 2370600 -24.7614 -0.866799 -19.3792 0 -0 73.0348 PRESSURE: 2370600 -11473.2 -154.696 254.172 -154.696 -11286 421.323 250.182 409.01 -13359.5 GPRESSURE: 2370600 528.005 30.7275 268.036 -154.376 697.086 217.254 284.888 299.494 -1250.9 PRESSAVG: 2370600 516.191 -6.55324 128.748 -6.55324 618.454 78.7797 134.807 61.203 -1105.81 GPRESSAVG: 2370600 527.951 -6.90262 132.918 -14.8213 621.263 75.9048 121.285 66.7406 -1102.9 ENERGY: 2370600 6498.6068 12229.8635 5039.0065 233.3581 -113135.1332 1256.8437 1.7009 0.0000 35270.7930 -52604.9606 309.0208 -87875.7537 -52420.4023 309.5306 -12039.6043 -8.6016 458073.9837 9.6102 15.4363 SMD 2370700 -24.7875 -1.02968 -19.4148 0 -0 75.4373 PRESSURE: 2370700 -11727.2 -51.4652 19.2515 -51.4652 -11427.1 463.393 10.3444 457.33 -12911.5 GPRESSURE: 2370700 908.966 -109.63 169.221 109.619 717.227 478.009 7.43656 332.874 -933.247 PRESSAVG: 2370700 602.352 17.3251 40.5925 17.3251 510.273 234.244 31.1385 226.386 -1182.39 GPRESSAVG: 2370700 604.727 19.664 48.0819 21.3008 511.549 240.201 31.1761 220.198 -1180.81 ENERGY: 2370700 6372.8378 12397.4546 5052.6767 222.0933 -113481.2904 1434.4911 1.0286 0.0000 35376.2879 -52624.4203 309.9450 -88000.7082 -52436.3830 310.2819 -12021.9124 230.9817 456500.7294 -23.2556 -21.5121 SMD 2370800 -25.2322 -1.19135 -19.1921 0 -0 59.897 PRESSURE: 2370800 -11757.2 -72.8462 -314.617 -72.8462 -11894.8 55.1246 -295.308 29.9653 -13002.9 GPRESSURE: 2370800 538.535 92.9671 -65.2858 -208.305 288.277 -98.4653 -111.368 -63.1121 -1282.96 PRESSAVG: 2370800 465.301 -65.3946 -27.6669 -65.3946 505.152 123.048 -27.3543 111.119 -954.772 GPRESSAVG: 2370800 466.234 -64.4503 -33.2827 -66.7241 504.293 126.276 -23.9753 109.569 -968.144 ENERGY: 2370800 6439.9842 12250.2852 5063.2412 245.9079 -112895.8493 1149.2827 1.1127 0.0000 35098.1261 -52647.9092 307.5080 -87746.0352 -52468.0948 310.3498 -12218.2806 -152.0490 457886.4752 5.2273 0.7944 SMD 2370900 -25.1932 -1.50012 -18.5014 0 -0 11.8402 PRESSURE: 2370900 -12304.2 188.65 -346.29 188.65 -12138.8 463.235 -347.472 460.091 -13245.8 GPRESSURE: 2370900 148.751 63.7461 -180.607 -18.0894 300.578 259.536 -217.753 197.685 -1184.7 PRESSAVG: 2370900 434.263 -67.1495 -139.385 -67.1495 591.503 67.6281 -138.201 55.387 -950.047 GPRESSAVG: 2370900 431.613 -59.5513 -144.831 -62.6172 596.156 60.9327 -133.207 73.3062 -944.629 ENERGY: 2370900 6358.2327 12391.5035 5121.0747 256.3536 -113123.1147 1159.5015 0.7311 0.0000 35101.6928 -52734.0249 307.5392 -87835.7177 -52546.6707 309.8620 -12562.9364 -245.1224 457065.9359 25.2398 27.7135 SMD 2371000 -25.383 -1.46385 -18.5952 0 -0 18.2899 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2371000 -10975 -204.145 -30.5446 -204.145 -11670.2 145.31 -15.7922 127.592 -12939.1 GPRESSURE: 2371000 1407.29 -85.1985 -19.0085 11.2555 945.481 30.1379 -12.3987 33.2436 -780.421 PRESSAVG: 2371000 591.242 -32.877 -124.039 -32.877 551.014 131.801 -119.697 119.828 -1132.72 GPRESSAVG: 2371000 591.506 -38.5758 -121.618 -30.0801 544.562 117.076 -128.801 120.971 -1129.48 TIMING: 2371000 CPU: 55159.1, 0.0233771/step Wall: 55159.1, 0.0233771/step, 23.5654 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2371000 6372.6107 12472.1304 5100.7336 245.8584 -113251.6739 1105.3622 1.7991 0.0000 35232.4241 -52720.7554 308.6846 -87953.1796 -52543.3844 309.7497 -11861.4232 524.1175 456203.1959 3.1779 2.1959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2371000 WRITING COORDINATES TO DCD FILE AT STEP 2371000 WRITING COORDINATES TO RESTART FILE AT STEP 2371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2371000 FINISHED WRITING RESTART VELOCITIES SMD 2371100 -24.6955 -1.78035 -18.8959 0 -0 39.1109 PRESSURE: 2371100 -11709.3 -382.447 -529.623 -382.447 -11788.7 44.8633 -535.169 43.2263 -13145 GPRESSURE: 2371100 404.843 -267.91 -258.022 -63.1514 742.516 17.1194 -502.181 36.7235 -1117.11 PRESSAVG: 2371100 570.15 -70.6302 -158.564 -70.6302 557.998 76.0005 -162.03 74.7368 -1138.99 GPRESSAVG: 2371100 558.694 -67.7109 -154.607 -68.1741 549.004 85.2399 -154.151 66.8609 -1141.82 ENERGY: 2371100 6419.3719 12322.0924 5047.1518 229.3697 -113036.9595 916.8894 1.1416 0.0000 35382.8211 -52718.1217 310.0023 -88100.9428 -52527.6279 310.4132 -12214.3277 10.0831 455755.9183 -3.6131 -11.3730 SMD 2371200 -24.5173 -1.93691 -19.1818 0 -0 58.9013 PRESSURE: 2371200 -11879.9 -271.645 -288.494 -271.645 -11879.2 -46.0297 -293.473 -44.2311 -13299.2 GPRESSURE: 2371200 358.111 -92.6015 -22.1326 86.1964 266.836 -111.664 -80.1445 -63.7637 -1356.81 PRESSAVG: 2371200 613.097 -87.9437 -89.8237 -87.9437 525.927 16.8279 -95.4993 15.1561 -1074.62 GPRESSAVG: 2371200 620.405 -85.9655 -79.5727 -92.8658 534.847 17.2945 -93.3078 16.1759 -1076.76 ENERGY: 2371200 6324.2305 12224.6646 5034.8220 259.3052 -113121.5011 1146.8351 1.8843 0.0000 35412.2125 -52717.5468 310.2598 -88129.7594 -52523.0496 310.2263 -12352.7270 -243.9531 457119.1283 21.4689 26.1631 SMD 2371300 -24.6548 -1.82971 -19.6805 0 -0 93.4826 PRESSURE: 2371300 -10443.1 -288.807 -241.537 -288.807 -11113.7 14.0678 -258.195 24.2815 -13507.7 GPRESSURE: 2371300 1095.7 -32.1661 2.87455 20.6359 751.429 155.087 -186.163 77.8485 -1497.06 PRESSAVG: 2371300 579.958 -90.1468 -100.96 -90.1468 564.814 73.2657 -107.912 78.6467 -1110.34 GPRESSAVG: 2371300 577.723 -85.154 -109.481 -93.5148 561.704 77.8754 -106.673 75.4942 -1103.37 ENERGY: 2371300 6385.6139 12390.6116 5115.7686 236.7949 -113085.8529 1086.9119 1.1390 0.0000 35192.9282 -52676.0848 308.3385 -87869.0130 -52499.5215 310.1918 -11688.1696 116.6920 457502.5046 11.4784 12.0177 SMD 2371400 -24.4982 -2.14552 -19.4226 0 -0 75.4945 PRESSURE: 2371400 -11685.6 43.5226 93.9679 43.5226 -11591.3 106.752 80.5016 101.402 -13161.7 GPRESSURE: 2371400 449.487 177.674 28.8844 134.685 586.322 167.218 6.16081 52.8605 -1161 PRESSAVG: 2371400 614.325 -79.6289 -66.8115 -79.6289 551.903 67.3291 -82.9111 68.8983 -1142.96 GPRESSAVG: 2371400 620.627 -94.1582 -67.516 -77.7816 556.826 66.5543 -100.823 64.1344 -1141.12 ENERGY: 2371400 6406.6032 12278.8123 5061.5348 241.2490 -113224.7338 1203.7393 2.3835 0.0000 35389.3028 -52641.1089 310.0591 -88030.4117 -52450.5179 310.0069 -12146.2287 -41.7302 458419.2371 7.7563 12.1102 SMD 2371500 -25.0894 -1.67606 -19.6965 0 -0 94.4563 PRESSURE: 2371500 -11783.8 24.1784 126.566 24.1784 -11758.9 -7.99181 108.726 -11.9865 -13284.8 GPRESSURE: 2371500 664.661 77.7323 168.398 38.4343 336.085 -105.765 127.536 -100.65 -1333.24 PRESSAVG: 2371500 675.998 75.1327 91.5898 75.1327 353.755 58.0986 80.0767 55.7227 -1011.82 GPRESSAVG: 2371500 681.39 71.0345 93.7609 83.4608 349.139 56.1146 85.8003 54.3821 -1019.51 ENERGY: 2371500 6485.3686 12321.4165 5038.6716 263.8843 -113023.4810 1180.6718 1.4473 0.0000 35182.6213 -52549.3994 308.2482 -87732.0208 -52363.3602 310.9832 -12275.8509 -110.8319 458328.2202 5.9786 3.6722 SMD 2371600 -25.1151 -1.60518 -19.7905 0 -0 100.919 PRESSURE: 2371600 -11986.1 -51.3836 420.415 -51.3836 -12125.3 -54.7389 405.053 -60.5906 -13195.7 GPRESSURE: 2371600 578.898 -16.1701 314.399 68.2521 69.0502 52.4124 288.19 3.16153 -1137.7 PRESSAVG: 2371600 597.356 42.3134 61.7481 42.3134 399.57 162.701 75.3366 142.388 -981.83 GPRESSAVG: 2371600 592.703 46.3211 51.943 28.6442 403.573 159.064 78.7425 150.318 -977.643 ENERGY: 2371600 6439.4426 12298.9220 5005.3922 247.4794 -112769.3168 898.4253 3.2510 0.0000 35266.1359 -52610.2684 308.9799 -87876.4043 -52424.9451 310.7238 -12435.7046 -163.2508 458101.2141 5.0320 6.2113 SMD 2371700 -23.9519 -2.15752 -19.8698 0 -0 106.358 PRESSURE: 2371700 -12147.2 27.3305 89.1188 27.3305 -11406.5 8.54362 71.7394 -0.401743 -12814.8 GPRESSURE: 2371700 145.683 82.961 -88.4298 -130.145 819.385 41.9677 59.97 181.517 -824.637 PRESSAVG: 2371700 547.643 -150.656 17.2632 -150.656 492.217 45.445 0.353744 37.6467 -973.982 GPRESSAVG: 2371700 544.632 -139.99 25.2137 -151.002 491.682 47.9111 -4.41204 47.9949 -980.175 ENERGY: 2371700 6421.6204 12233.3691 5039.2473 250.1258 -113199.9263 1233.6343 4.0254 0.0000 35356.2217 -52661.6823 309.7692 -88017.9039 -52486.5786 310.1371 -12122.8531 46.8106 456621.3484 21.9590 18.7131 SMD 2371800 -23.4448 -2.53216 -20.0975 0 -0 122.111 PRESSURE: 2371800 -11370.7 -90.1409 -323.312 -90.1409 -11726.6 -161.788 -337.874 -169.458 -13208.5 GPRESSURE: 2371800 761.385 -7.84732 -107.547 104.425 449.778 -3.31552 -71.4709 -140.123 -984.763 PRESSAVG: 2371800 614.942 -14.9833 -26.652 -14.9833 404.709 98.3692 -41.9459 89.34 -1031.63 GPRESSAVG: 2371800 600.279 -11.9642 -30.1966 -1.04122 403.135 104.733 -34.4112 89.3797 -1024.33 ENERGY: 2371800 6430.9859 12216.1859 5011.6118 266.7745 -113565.2554 1350.2903 2.4497 0.0000 35449.2568 -52837.7005 310.5843 -88286.9573 -52650.3572 310.8595 -12101.9273 75.4666 456142.7890 -3.9934 -6.9704 SMD 2371900 -23.4725 -2.23591 -20.1065 0 -0 122.666 PRESSURE: 2371900 -10974.2 -14.3358 -396.746 -14.3358 -11835 -230.674 -412.603 -242.077 -12871.7 GPRESSURE: 2371900 818.997 -91.0244 -319.673 -100.71 426.854 -154.285 -216.535 -238.612 -551.726 PRESSAVG: 2371900 673.966 17.0705 -57.6262 17.0705 333.936 9.63089 -73.3331 -0.470321 -1047.76 GPRESSAVG: 2371900 681.375 3.96496 -59.2682 9.35506 337.886 10.0678 -70.6171 0.817725 -1051.97 ENERGY: 2371900 6454.6703 12206.4758 5003.1079 234.0393 -113396.4735 1331.0513 1.8154 0.0000 35367.0923 -52798.2213 309.8645 -88165.3135 -52607.7472 310.2338 -11893.6357 231.3750 456056.7413 -13.2870 -10.9020 SMD 2372000 -23.9277 -2.24351 -19.5161 0 -0 81.5777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2372000 -11676.6 -25.815 -211.872 -25.815 -11664.9 -441.419 -228.873 -448.143 -13029.1 GPRESSURE: 2372000 305.443 -81.3596 -169.533 1.25328 391.527 -19.6157 -113.328 -111.375 -1063.97 PRESSAVG: 2372000 649.955 -6.15036 -65.638 -6.15036 393.663 -60.2336 -82.84 -68.1156 -996.127 GPRESSAVG: 2372000 649.62 3.47989 -66.21 -15.7537 397.349 -63.6136 -85.0188 -68.782 -995.085 TIMING: 2372000 CPU: 55182.2, 0.023159/step Wall: 55182.2, 0.023159/step, 23.3391 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2372000 6441.2524 12309.5755 5025.7431 256.6422 -113304.6150 1245.7227 3.4827 0.0000 35233.7079 -52788.4884 308.6958 -88022.1963 -52605.1063 310.3840 -12123.5231 -122.3326 456048.0789 15.8305 17.2949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2372000 WRITING COORDINATES TO DCD FILE AT STEP 2372000 WRITING COORDINATES TO RESTART FILE AT STEP 2372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2372000 FINISHED WRITING RESTART VELOCITIES SMD 2372100 -24.6535 -1.81474 -19.0256 0 -0 47.428 PRESSURE: 2372100 -11980.4 -438.082 32.0721 -438.082 -11636.4 -486.028 25.5066 -481.535 -13303.2 GPRESSURE: 2372100 325.239 -313.487 -45.5225 -325.407 354.982 -191.548 95.6595 24.9335 -1293.45 PRESSAVG: 2372100 614.386 -88.6237 11.5892 -88.6237 483.719 22.724 -5.75505 22.2882 -1084.92 GPRESSAVG: 2372100 620.502 -88.6811 8.90463 -75.9711 485.687 20.1461 -14.3531 23.2795 -1080.39 ENERGY: 2372100 6461.5732 12197.2999 5050.8120 269.3419 -113321.6675 1157.6645 2.3491 0.0000 35460.4195 -52722.2075 310.6821 -88182.6270 -52539.0690 310.6795 -12306.6577 -204.4095 456085.2407 4.3959 8.6000 SMD 2372200 -25.4631 -1.39584 -18.5836 0 -0 16.6451 PRESSURE: 2372200 -12030.7 -172.587 -349.586 -172.587 -11920.7 -173.124 -304.756 -187.419 -13339.1 GPRESSURE: 2372200 359.299 60.4976 -178.059 -40.4693 303.179 119.796 -159.189 -209.821 -1253.52 PRESSAVG: 2372200 637.647 -46.7134 40.5585 -46.7134 442.46 -14.3891 45.1805 -12.3771 -1062.17 GPRESSAVG: 2372200 644.024 -40.1746 42.8479 -51.4332 439.824 -9.06385 46.394 -20.3095 -1062.38 ENERGY: 2372200 6394.7960 12215.5403 5078.8158 253.4898 -112967.3393 1085.9763 2.5610 0.0000 35176.5588 -52759.6013 308.1951 -87936.1600 -52569.8078 310.2662 -12430.1738 -197.0135 457798.4222 5.9777 7.1556 LDB: ============= START OF LOAD BALANCING ============== 55231.3 LDB: ============== END OF LOAD BALANCING =============== 55231.3 SMD 2372300 -24.6839 -1.78756 -18.7578 0 -0 28.6797 PRESSURE: 2372300 -12122.3 -111.974 -63.3493 -111.974 -12406.5 -43.5165 -64.2828 -42.5714 -13301.6 GPRESSURE: 2372300 210.214 -57.8358 -42.5638 -79.277 292.163 114.71 -249.308 29.8604 -1187.78 PRESSAVG: 2372300 577.712 109.851 -22.3323 109.851 472.134 -68.839 -2.58496 -77.9453 -1092.07 GPRESSAVG: 2372300 571.809 97.5433 -25.4581 114.258 476.571 -68.8616 10.2889 -79.2655 -1098.01 ENERGY: 2372300 6452.8257 12169.2374 5085.5874 246.5952 -113378.3707 1402.7784 1.4393 0.0000 35252.4046 -52767.5027 308.8596 -88019.9073 -52585.7598 308.6222 -12610.1756 -228.4682 457604.0990 -14.0761 -16.5438 LDB: ============= START OF LOAD BALANCING ============== 55233.6 LDB: TIME 55233.6 LOAD: AVG 1.54434 MAX 1.59484 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25991 LDB: TIME 55233.6 LOAD: AVG 1.54434 MAX 1.59484 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25991 LDB: ============== END OF LOAD BALANCING =============== 55233.6 SMD 2372400 -24.3162 -2.10957 -18.7649 0 -0 29.1024 PRESSURE: 2372400 -10916.2 -256.205 4.81753 -256.205 -12250.9 -201.062 -4.07571 -190.004 -13260.2 GPRESSURE: 2372400 1090.5 -130.041 -220.594 -139.602 298.44 -121.602 -111.179 41.9379 -1059.98 PRESSAVG: 2372400 726.983 -74.566 -111.345 -74.566 396.356 -81.0371 -118.269 -76.3013 -1106.81 GPRESSAVG: 2372400 713.262 -66.636 -105.307 -82.3061 384.262 -75.1879 -120.602 -68.6741 -1107.98 ENERGY: 2372400 6511.7122 12278.8420 5041.3320 257.2067 -113360.4047 1351.3105 1.0760 0.0000 35118.8799 -52800.0454 307.6898 -87918.9253 -52618.2106 309.1165 -12142.4236 109.6545 457369.9873 5.5082 -3.4866 SMD 2372500 -24.8526 -1.90889 -18.9815 0 -0 44.0822 PRESSURE: 2372500 -11607 120.713 30.5715 120.713 -11572.4 -228.014 21.9214 -205.851 -13202.3 GPRESSURE: 2372500 211.781 151.22 -144.934 12.1546 573.983 -94.5196 -121.518 -176.598 -1229.51 PRESSAVG: 2372500 656.943 2.92475 -113.146 2.92475 463.301 -6.79563 -124.643 4.99694 -1128.73 GPRESSAVG: 2372500 667.664 3.59405 -127.869 1.52893 456.594 -9.56708 -123.081 7.6115 -1124.6 ENERGY: 2372500 6362.8697 12262.5033 5071.0807 258.6581 -113796.1812 1529.9069 2.5198 0.0000 35409.7962 -52898.8465 310.2386 -88308.6427 -52704.3952 309.9913 -12127.2573 -147.9154 456835.6628 -2.8282 -0.1150 SMD 2372600 -25.4326 -1.33019 -19.17 0 -0 57.1114 PRESSURE: 2372600 -11477.8 -50.8859 -209.147 -50.8859 -11208.9 18.2906 -175.975 9.93065 -13022.4 GPRESSURE: 2372600 449.502 -45.353 -194.052 -7.92592 587.4 114.143 68.1689 -51.0739 -1106.8 PRESSAVG: 2372600 670.832 -77.8697 -37.1765 -77.8697 433.472 -31.4607 -36.0768 -17.3515 -1089.07 GPRESSAVG: 2372600 672.468 -86.2478 -15.6509 -69.0442 437.964 -40.7537 -40.6187 -25.5726 -1086.34 ENERGY: 2372600 6446.9413 12103.8505 5033.4512 244.8940 -113567.5060 1459.4138 1.6666 0.0000 35424.9762 -52852.3125 310.3716 -88277.2887 -52669.3174 310.1393 -11903.0210 -23.3004 457389.1670 5.0785 8.0315 SMD 2372700 -24.908 -1.76406 -19.0779 0 -0 50.6451 PRESSURE: 2372700 -10952.8 -54.7612 42.4816 -54.7612 -11716.9 220.109 32.9431 233.088 -13170.1 GPRESSURE: 2372700 1068.38 -116.095 136.574 -72.0068 333.891 224.757 166.27 128.998 -1112.8 PRESSAVG: 2372700 740.674 40.6859 -15.0805 40.6859 419.837 78.0957 -16.486 89.3919 -1205.19 GPRESSAVG: 2372700 733.317 49.2115 -16.7443 38.0034 432.052 79.3573 -20.7411 90.394 -1203.39 ENERGY: 2372700 6438.1398 12204.2019 5111.8606 242.7934 -113511.3801 1331.3007 1.7443 0.0000 35458.5731 -52722.7664 310.6660 -88181.3395 -52534.9371 309.8675 -11946.6204 96.4922 456295.8705 -14.8939 -12.6733 SMD 2372800 -24.5796 -2.05574 -18.8681 0 -0 35.9952 PRESSURE: 2372800 -12288.2 198.013 237.368 198.013 -12067.4 -343.173 233.89 -337.984 -13473.5 GPRESSURE: 2372800 367.324 43.9398 214.798 64.8543 141.341 -284.932 34.8656 -182.494 -1376.2 PRESSAVG: 2372800 677.641 10.6631 22.8823 10.6631 516.824 38.719 19.5289 48.493 -1205.92 GPRESSAVG: 2372800 696.22 4.1874 18.8052 14.1368 517.113 50.8541 18.4535 55.4592 -1204.19 ENERGY: 2372800 6457.6161 12235.1253 5009.4774 250.9682 -113264.0280 1218.6331 1.3297 0.0000 35353.8135 -52737.0647 309.7481 -88090.8782 -52554.6139 310.3019 -12609.7323 -289.1781 456700.9415 -3.8197 3.0466 SMD 2372900 -24.7574 -1.69972 -18.8609 0 -0 35.4256 PRESSURE: 2372900 -11711.7 8.81038 170.387 8.81038 -11562.5 192.119 156.514 195.841 -13359.8 GPRESSURE: 2372900 629.481 -204.801 126.4 -52.3296 685.967 134.853 98.9211 99.2026 -1080.87 PRESSAVG: 2372900 490.359 -25.1433 68.193 -25.1433 500.567 0.287709 62.2964 3.51516 -1061.65 GPRESSAVG: 2372900 479.489 -20.4041 58.421 -23.1538 497.805 -11.8411 63.2655 -3.72382 -1068.46 ENERGY: 2372900 6546.9349 12269.7151 5080.2546 261.3430 -113054.4983 1158.7626 0.9519 0.0000 35027.2695 -52709.2668 306.8872 -87736.5364 -52536.3663 309.6992 -12211.3290 78.1938 456519.6365 -23.5743 -30.3884 SMD 2373000 -25.243 -1.30669 -18.799 0 -0 31.0546 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2373000 -12740.9 192.613 77.286 192.613 -12313.7 337.298 64.1574 339.111 -13762.5 GPRESSURE: 2373000 238.716 31.214 -18.0289 93.3328 -57.7281 284.679 -33.1986 8.11444 -1472.39 PRESSAVG: 2373000 574.204 32.2623 131.335 32.2623 555.353 60.1437 113.061 67.2086 -1099.59 GPRESSAVG: 2373000 572.065 29.5867 131.594 29.4663 545.714 65.9791 118.041 63.0964 -1099.35 TIMING: 2373000 CPU: 55205.5, 0.0232524/step Wall: 55205.5, 0.0232524/step, 23.4268 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2373000 6557.8183 12218.3960 5064.1078 257.2002 -113215.6677 1153.6658 1.6758 0.0000 35244.4878 -52718.3161 308.7903 -87962.8039 -52537.9655 310.7388 -12939.0262 -430.4680 456153.4269 9.9894 6.1437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2373000 WRITING COORDINATES TO DCD FILE AT STEP 2373000 WRITING COORDINATES TO RESTART FILE AT STEP 2373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2373000 FINISHED WRITING RESTART VELOCITIES SMD 2373100 -25.1115 -1.18219 -19.0017 0 -0 45.0739 PRESSURE: 2373100 -11890.3 -523.603 -7.9357 -523.603 -11341.7 281.023 -24.8267 292.638 -13132 GPRESSURE: 2373100 600.015 -248.293 -90.5417 -303.806 927.878 95.922 -98.4035 93.8956 -1119.79 PRESSAVG: 2373100 540.618 -24.2004 31.6062 -24.2004 619.316 86.6694 16.446 94.4406 -1174.23 GPRESSAVG: 2373100 540.389 -22.3385 27.4364 -23.5285 621.063 81.7009 13.3921 99.6807 -1183.01 ENERGY: 2373100 6515.3871 12289.2549 5039.8168 247.9415 -113252.6479 1252.6205 1.3387 0.0000 35178.0171 -52728.2713 308.2079 -87906.2884 -52552.0602 310.4349 -12121.3341 136.0340 455646.5425 -4.7647 -7.1874 SMD 2373200 -24.7076 -1.1611 -19.3651 0 -0 70.2474 PRESSURE: 2373200 -12233.7 -384.141 -110.082 -384.141 -11614 519.657 -127.533 533.434 -13245 GPRESSURE: 2373200 86.039 -26.8396 -50.1122 -60.5601 288.532 239.304 -87.578 -16.2797 -1226.65 PRESSAVG: 2373200 613.553 -5.04654 29.671 -5.04654 556.692 98.3136 12.7721 110.787 -1113.77 GPRESSAVG: 2373200 610.127 -2.75299 45.1967 4.21968 550.059 102.772 16.4501 115.511 -1114.02 ENERGY: 2373200 6512.6261 12197.7404 5037.3229 265.6438 -113106.2995 1071.5148 1.4552 0.0000 35330.3039 -52689.6924 309.5421 -88019.9963 -52502.9270 310.2002 -12364.2291 -284.0265 455328.4673 18.8262 15.3890 SMD 2373300 -24.8849 -1.79405 -19.5535 0 -0 83.2703 PRESSURE: 2373300 -11997.4 -335.232 -67.7495 -335.232 -11311.1 256.327 -84.7236 260.11 -13324.1 GPRESSURE: 2373300 433.238 -285.482 127.793 -199.296 518.73 120.714 43.2818 147.921 -1280.3 PRESSAVG: 2373300 523.529 -10.1078 123.742 -10.1078 528.884 117.584 107.163 126.981 -1087.54 GPRESSAVG: 2373300 528.077 -9.51955 118.513 -22.6397 525.549 119.434 107.854 129.071 -1073.57 ENERGY: 2373300 6476.2059 12237.0342 5044.2208 235.8029 -113280.1582 1182.2824 0.6168 0.0000 35468.6452 -52635.3499 310.7542 -88103.9951 -52445.5294 311.1427 -12210.8636 -109.4439 455358.8610 -11.7100 -6.6481 SMD 2373400 -24.6616 -1.85451 -19.782 0 -0 99.0748 PRESSURE: 2373400 -11816.5 -388.029 109.102 -388.029 -11393.8 369.108 97.0415 379.199 -13401.1 GPRESSURE: 2373400 256.717 -238.478 288.295 -249.805 404.792 423.874 387.375 304.732 -1371.31 PRESSAVG: 2373400 573.088 -170.755 41.9811 -170.755 560.034 145.574 26.4837 155.795 -1090.29 GPRESSAVG: 2373400 573.076 -176.271 46.1745 -159.224 566.355 134.275 15.1184 150.97 -1093.26 ENERGY: 2373400 6421.0489 12288.1929 5069.4437 265.3457 -113291.7878 1208.9845 0.7505 0.0000 35423.0420 -52614.9797 310.3547 -88038.0217 -52423.4381 310.5628 -12203.8032 -236.6008 455561.5367 14.2775 15.3905 SMD 2373500 -24.861 -1.6967 -19.5533 0 -0 83.1198 PRESSURE: 2373500 -11389.3 -69.4219 -186.697 -69.4219 -11544.6 381.526 -209.28 390.039 -12475.6 GPRESSURE: 2373500 1038.36 -157.407 -155.275 -57.2695 772.324 236.361 -82.2572 289.491 -643.463 PRESSAVG: 2373500 617.304 -104.233 0.0880036 -104.233 395.228 301.093 -18.6131 310.964 -1128.16 GPRESSAVG: 2373500 616.351 -106.159 -0.620084 -112.565 402.738 311.82 -22.504 300.252 -1126.44 ENERGY: 2373500 6471.8127 12294.7514 5063.5764 273.3359 -113219.9341 1216.6102 1.6830 0.0000 35319.6135 -52578.5511 309.4485 -87898.1645 -52390.6326 310.3016 -11803.1817 389.0740 455442.7618 -38.5445 -35.7842 SMD 2373600 -24.8238 -1.37003 -19.3379 0 -0 68.0838 PRESSURE: 2373600 -11895.3 -162.648 83.3292 -162.648 -11983.4 386.239 69.3062 393.996 -13282.2 GPRESSURE: 2373600 432.428 -94.6631 54.5693 8.51853 382.643 81.9747 -70.303 92.753 -1322.43 PRESSAVG: 2373600 762.266 -0.163576 -9.79328 -0.163576 381.363 144.42 -27.259 150.305 -982.39 GPRESSAVG: 2373600 758.219 -3.25253 -13.934 0.113567 384.881 141.793 -21.1273 160.648 -979.983 ENERGY: 2373600 6542.6657 12250.3588 5038.7483 256.6259 -113164.7209 1147.0389 0.6517 0.0000 35377.1003 -52551.5313 309.9522 -87928.6316 -52354.9895 311.5077 -12386.9661 -169.1180 455869.7629 53.7465 54.3723 SMD 2373700 -25.2315 -1.24121 -19.0802 0 -0 50.1095 PRESSURE: 2373700 -11482.7 -121.491 237.841 -121.491 -11853 460.438 237.755 454.539 -12546.1 GPRESSURE: 2373700 586.86 -84.4966 73.6125 -183.117 377.965 216.726 141.784 148.804 -738.266 PRESSAVG: 2373700 580.093 -11.0529 -40.0954 -11.0529 373.595 113.04 -50.7179 121.319 -932.296 GPRESSAVG: 2373700 575.685 -13.8441 -39.6724 -15.866 369.165 110.599 -49.1838 112.544 -930.15 ENERGY: 2373700 6461.5251 12242.1071 5064.9808 280.7652 -113607.0962 1347.6484 0.8877 0.0000 35672.3013 -52536.8806 312.5385 -88209.1819 -52343.1255 311.3282 -11960.6121 75.5194 454814.1200 7.1304 4.9001 SMD 2373800 -25.0807 -1.61115 -18.5658 0 -0 14.3014 PRESSURE: 2373800 -11429.1 72.9539 285.406 72.9539 -11521.9 534.177 274.546 526.916 -13078 GPRESSURE: 2373800 708.93 -29.1225 66.0806 -50.1913 906.373 420.973 -21.5882 173.461 -774.472 PRESSAVG: 2373800 603.67 -72.4675 85.4366 -72.4675 467.922 224.055 80.5628 214.86 -1107.24 GPRESSAVG: 2373800 604.036 -71.7332 88.2259 -61.0741 467.041 226.144 78.7278 214.428 -1111.33 ENERGY: 2373800 6411.5020 12138.7419 5018.3260 260.8880 -112796.6306 959.0311 1.8474 0.0000 35612.6466 -52393.6476 312.0159 -88006.2943 -52205.2661 311.5771 -12009.6740 280.2771 455062.5599 -11.8832 -13.4163 SMD 2373900 -24.8484 -1.41408 -18.6699 0 -0 21.4651 PRESSURE: 2373900 -11772 -58.0814 454.342 -58.0814 -11633.6 327.76 445.502 313.894 -13436.1 GPRESSURE: 2373900 528.692 -63.9609 257.155 -166.882 604.187 12.68 173.589 141.396 -1143.06 PRESSAVG: 2373900 641.607 -123.736 148.588 -123.736 520.207 87.6418 137.78 74.7793 -1166.09 GPRESSAVG: 2373900 645.761 -114.661 148.378 -129.161 524.399 88.4718 140.294 83.2494 -1163.67 ENERGY: 2373900 6525.3379 12281.4678 5061.0206 266.2235 -113255.5110 1322.5422 0.8172 0.0000 35463.6157 -52334.4861 310.7101 -87798.1018 -52142.7494 311.2778 -12280.5751 -3.3942 455734.3127 -1.4239 2.1639 SMD 2374000 -24.8907 -0.741479 -19.1807 0 -0 56.8848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2374000 -11397.6 -279.808 205.32 -279.808 -11992.3 145.876 218.661 129.067 -13426.4 GPRESSURE: 2374000 484.16 -222.8 294.684 -69.9025 216.56 200.289 118.615 36.8948 -1078.57 PRESSAVG: 2374000 597.601 -47.1108 76.2582 -47.1108 495.784 186.264 78.15 173.608 -1031.37 GPRESSAVG: 2374000 595.743 -48.7191 79.1018 -44.961 484.345 173.345 84.1373 172.321 -1029.05 TIMING: 2374000 CPU: 55228.7, 0.0231873/step Wall: 55228.7, 0.0231873/step, 23.3548 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2374000 6433.8391 12376.1940 5025.7740 261.0871 -113149.0018 1109.2285 0.8461 0.0000 35539.2481 -52402.7850 311.3728 -87942.0331 -52215.4606 311.6108 -12272.0929 -125.9508 455664.2602 20.6703 17.0110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2374000 WRITING COORDINATES TO DCD FILE AT STEP 2374000 WRITING COORDINATES TO RESTART FILE AT STEP 2374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2374000 FINISHED WRITING RESTART VELOCITIES SMD 2374100 -24.9246 -0.972886 -19.3536 0 -0 68.8276 PRESSURE: 2374100 -11824.8 -445.41 -248.985 -445.41 -12039 256.581 -249.674 249.16 -13529.2 GPRESSURE: 2374100 217.622 -395.541 -54.9278 -361.801 367.254 257.836 -111.285 223.206 -1337.98 PRESSAVG: 2374100 553.838 -73.73 -69.9401 -73.73 519.153 151.681 -63.8441 135.515 -1077.63 GPRESSAVG: 2374100 556.175 -77.0853 -76.9633 -75.3636 526.206 162.347 -63.8174 134.638 -1084.9 ENERGY: 2374100 6468.1435 12367.8319 4990.5456 240.6095 -113076.4484 1217.8852 1.1361 0.0000 35377.6740 -52412.6225 309.9572 -87790.2966 -52225.3740 311.2324 -12464.3147 -251.0354 457175.3808 -1.5472 -0.8406 SMD 2374200 -25.261 -1.37614 -19.5337 0 -0 81.267 PRESSURE: 2374200 -10990.8 250.031 14.8942 250.031 -11860.3 348.201 12.1746 343.28 -13501.8 GPRESSURE: 2374200 1016.77 176.649 -55.2228 398.001 535.668 191.031 155.569 89.0228 -1196.33 PRESSAVG: 2374200 603.6 -52.4792 52.8866 -52.4792 427.211 178.68 51.7992 171.719 -1081.95 GPRESSAVG: 2374200 599.682 -49.7954 54.0803 -47.1958 426.647 181.574 54.2854 170.865 -1074.15 ENERGY: 2374200 6589.3748 12393.9439 5024.4738 249.6358 -113292.1279 1334.4705 1.1561 0.0000 35356.6776 -52342.3955 309.7732 -87699.0731 -52159.2573 310.7674 -12117.6405 118.7044 457074.3243 -17.0456 -15.9400 SMD 2374300 -25.1664 -1.42179 -19.041 0 -0 46.9693 PRESSURE: 2374300 -11537.1 21.8768 42.9352 21.8768 -12011.2 98.0189 52.8557 93.32 -13364.5 GPRESSURE: 2374300 425.983 181.353 119.626 45.7213 69.6764 187.615 57.0444 72.0014 -1330.87 PRESSAVG: 2374300 655.428 -44.9988 75.1374 -44.9988 555.364 133.642 81.0193 128.099 -1148.43 GPRESSAVG: 2374300 656.263 -34.9071 69.0474 -45.5115 553.526 134.28 85.7222 125.303 -1159.39 ENERGY: 2374300 6513.8584 12368.4186 4974.6549 263.6492 -112935.3645 1089.1846 1.0946 0.0000 35246.9720 -52477.5323 308.8120 -87724.5043 -52292.2991 311.4863 -12304.2559 -278.4046 458060.3610 20.7880 16.8003 SMD 2374400 -25.1508 -1.28829 -19.1602 0 -0 55.1779 PRESSURE: 2374400 -11451.2 1.69895 280.123 1.69895 -11191.8 83.893 283.824 74.8067 -13219.8 GPRESSURE: 2374400 558.262 78.6012 95.6007 126.769 755.425 -126.027 70.0385 -20.9874 -1227.27 PRESSAVG: 2374400 593.26 4.77434 142.732 4.77434 464.946 96.398 148.942 88.8615 -1064.98 GPRESSAVG: 2374400 595.453 -3.69932 153.815 0.439535 460.066 89.8219 141.788 96.6726 -1059.45 ENERGY: 2374400 6404.1433 12175.0265 5029.9381 242.0185 -113071.2204 1265.4702 1.9563 0.0000 35420.3561 -52532.3115 310.3311 -87952.6676 -52340.7157 310.4016 -11954.2903 28.8064 457439.7292 -2.2573 -1.3103 SMD 2374500 -25.377 -1.30856 -18.7245 0 -0 24.8389 PRESSURE: 2374500 -11711.5 -188.092 270.126 -188.092 -11990.6 128.213 282.173 110.571 -13188.4 GPRESSURE: 2374500 464.698 -26.815 155.744 -135.449 48.4564 25.2378 101.489 129.732 -1290.24 PRESSAVG: 2374500 806.931 -38.2425 119.698 -38.2425 428.699 51.4956 121.509 40.6714 -1267.13 GPRESSAVG: 2374500 807.487 -45.7105 108.284 -34.5785 432.029 52.0296 115.004 44.07 -1260.31 ENERGY: 2374500 6469.3953 12349.3788 5092.0500 239.2335 -113187.0400 1186.1064 0.7750 0.0000 35295.1978 -52554.9031 309.2346 -87850.1010 -52364.3860 310.1254 -12296.8059 -259.0302 456514.1016 -10.4994 -6.9320 SMD 2374600 -25.2063 -1.42817 -19.1844 0 -0 56.7198 PRESSURE: 2374600 -12074.6 -82.3966 -32.7714 -82.3966 -11805.3 225.81 -34.5389 216.973 -13517.1 GPRESSURE: 2374600 299.282 -84.2997 50.9647 -72.0763 130.323 161.079 10.863 259.079 -1370.27 PRESSAVG: 2374600 693.945 118.202 82.0872 118.202 504.168 56.7879 85.3165 41.9952 -1230.02 GPRESSAVG: 2374600 695.886 132.056 88.3926 111.388 509.193 56.618 95.4481 31.5755 -1233.09 ENERGY: 2374600 6482.0875 12354.1648 5045.6802 268.5219 -113196.9429 1074.6735 0.3890 0.0000 35452.7577 -52518.6683 310.6150 -87971.4260 -52327.4216 311.4609 -12465.6769 -313.5545 456927.2901 -10.6370 -9.3373 SMD 2374700 -24.4223 -1.83269 -19.2624 0 -0 62.0728 PRESSURE: 2374700 -11777.9 152.398 117.977 152.398 -12058.6 4.49423 121.17 -5.33487 -13526.5 GPRESSURE: 2374700 553.989 155.748 192.775 16.4505 330.981 11.0532 40.5806 72.4937 -1289.78 PRESSAVG: 2374700 747.932 112.818 71.5856 112.818 379.067 61.1987 76.3238 51.9239 -1209.76 GPRESSAVG: 2374700 750.134 95.7621 76.9842 105.706 380.925 66.1965 72.0861 53.6379 -1220.05 ENERGY: 2374700 6440.2214 12194.9475 5001.8748 243.3879 -113040.0669 1242.8354 0.5509 0.0000 35390.6182 -52525.6307 310.0706 -87916.2489 -52338.9423 310.5918 -12454.3182 -134.9352 457397.9129 -27.5864 -29.6650 SMD 2374800 -24.3414 -2.02945 -19.5638 0 -0 82.9432 PRESSURE: 2374800 -11499.3 552.154 286.242 552.154 -12216 303.221 299.581 295.075 -13383.1 GPRESSURE: 2374800 638.915 319.736 216.102 354.687 162.876 142.539 183.689 173.409 -1427.81 PRESSAVG: 2374800 694.475 132.373 232.596 132.373 422.626 135.399 242.328 128.29 -1060.01 GPRESSAVG: 2374800 692.997 147.5 225.917 139.53 422.814 123.087 231.184 132.274 -1060.64 ENERGY: 2374800 6514.0812 12288.3290 5077.8126 252.1622 -113172.0185 1171.6887 0.6264 0.0000 35345.1048 -52522.2136 309.6718 -87867.3184 -52332.2645 310.7135 -12366.0987 -208.6745 457463.6606 19.0319 18.3902 SMD 2374900 -24.6632 -1.28973 -19.9145 0 -0 107.241 PRESSURE: 2374900 -11291 376.151 167.972 376.151 -11385.6 -89.2233 173.933 -93.1332 -13097.7 GPRESSURE: 2374900 876.448 145.426 215.879 72.855 844.687 -203.037 177.335 -121.635 -807.123 PRESSAVG: 2374900 718.444 68.1411 235.729 68.1411 389.878 63.685 244.005 53.7261 -1133.48 GPRESSAVG: 2374900 716.244 71.7093 231.429 61.7353 386.69 81.12 256.866 50.4855 -1124.16 ENERGY: 2374900 6456.6743 12369.5830 4978.6573 253.7696 -113343.7688 1262.2753 0.6719 0.0000 35432.2478 -52589.8895 310.4353 -88022.1374 -52401.0161 311.3292 -11924.7742 304.6707 456141.9550 -8.3869 -7.0742 SMD 2375000 -24.6963 -1.5574 -19.904 0 -0 106.44 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2375000 -11305.4 394.426 380.504 394.426 -11697.2 320.394 377.88 318.937 -13051.7 GPRESSURE: 2375000 768.55 289.289 392.923 256.798 271.62 82.5082 279.341 163.95 -1223.96 PRESSAVG: 2375000 798.067 126.446 184.588 126.446 372.863 109.953 185.647 104.67 -1187.81 GPRESSAVG: 2375000 789.504 120.341 190.748 132.301 365.151 98.5174 179.446 98.2317 -1189.63 TIMING: 2375000 CPU: 55251.8, 0.0231605/step Wall: 55251.8, 0.0231605/step, 23.3213 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2375000 6530.7337 12209.5347 5045.0582 265.2014 -113260.7463 1084.0559 0.5859 0.0000 35517.9676 -52607.6089 311.1863 -88125.5765 -52420.5484 311.1686 -12018.1024 -61.2616 456259.1641 -5.6253 -11.6589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2375000 WRITING COORDINATES TO DCD FILE AT STEP 2375000 WRITING COORDINATES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART VELOCITIES SMD 2375100 -25.6308 -2.01278 -19.8796 0 -0 104.678 PRESSURE: 2375100 -11486.9 350.722 629.557 350.722 -11589.4 -90.0753 625.525 -88.4289 -12576.8 GPRESSURE: 2375100 719.036 163.304 419.169 131.102 529.367 13.2714 492.894 37.4481 -1149.22 PRESSAVG: 2375100 719.924 153.552 190.358 153.552 404.278 79.8582 185.958 83.26 -1091.36 GPRESSAVG: 2375100 733.657 159.151 189.264 159.335 410.85 85.7728 177.091 88.8399 -1098.96 ENERGY: 2375100 6427.9819 12184.6182 5055.6830 247.2491 -113037.5298 1064.7365 0.6302 0.0000 35427.2592 -52629.3715 310.3916 -88056.6307 -52435.2040 310.5128 -11884.3708 33.0608 455950.2745 10.9488 15.1840 SMD 2375200 -25.2858 -1.93676 -19.6129 0 -0 86.076 PRESSURE: 2375200 -10977.2 179.342 290.89 179.342 -11829.4 -21.9138 287.983 -23.1942 -13336.1 GPRESSURE: 2375200 644.901 71.2821 152.531 112.401 369.471 115.297 137.649 134.05 -1236.31 PRESSAVG: 2375200 656.592 146.341 229.763 146.341 435.807 41.475 237.392 36.7674 -1029.87 GPRESSAVG: 2375200 647.574 145.669 228.56 136.041 436.87 46.7994 233.877 35.2425 -1019.61 ENERGY: 2375200 6344.7743 12359.4643 5047.3510 224.9306 -113105.5585 1068.6327 0.3569 0.0000 35421.0526 -52638.9961 310.3372 -88060.0487 -52447.3905 310.8614 -12047.5840 -73.9797 455510.8820 20.8426 21.6099 SMD 2375300 -25.2279 -1.79566 -19.059 0 -0 47.5245 PRESSURE: 2375300 -11576.4 210.664 151.649 210.664 -11978.1 -53.065 143.929 -54.9218 -13328.2 GPRESSURE: 2375300 854.058 162.33 144.145 119.006 468.265 -40.1593 95.4395 101.705 -1212.05 PRESSAVG: 2375300 753.399 208.818 166.97 208.818 409.382 5.87724 160.16 5.84557 -1172.81 GPRESSAVG: 2375300 763.503 204.743 169.305 208.127 407.255 -4.45928 174.724 22.4509 -1171.77 ENERGY: 2375300 6382.3925 12324.1367 5066.7988 244.0435 -113319.1843 1131.6849 0.7230 0.0000 35400.7872 -52768.6177 310.1597 -88169.4049 -52575.1629 310.8172 -12294.2192 36.7565 455818.5714 -3.3437 -0.3379 SMD 2375400 -25.7462 -1.90338 -19.1278 0 -0 52.2317 PRESSURE: 2375400 -11951.7 275.613 696.833 275.613 -11938.1 45.1955 714.074 34.0498 -13625.7 GPRESSURE: 2375400 446.208 203.314 563.64 96.5273 335.269 74.6787 477.405 17.6823 -1394.43 PRESSAVG: 2375400 589.762 105.941 91.0781 105.941 418.112 56.7665 94.1206 51.3083 -1093.43 GPRESSAVG: 2375400 581.063 104.2 98.0073 107.515 426.673 61.8447 99.5534 30.3392 -1092.38 ENERGY: 2375400 6460.7301 12213.6996 5011.8984 239.9789 -113480.0237 1271.3479 0.8054 0.0000 35459.8119 -52821.7515 310.6768 -88281.5633 -52635.3489 310.6530 -12505.1548 -204.3175 455975.3483 -28.5180 -28.2134 SMD 2375500 -25.0352 -2.33794 -18.905 0 -0 36.6837 PRESSURE: 2375500 -11970.3 111.986 366.7 111.986 -11913.1 -113.132 358.983 -114.379 -13494.3 GPRESSURE: 2375500 571.578 -237.745 288.905 -142.184 589.523 -22.9497 191.766 50.1196 -1262.96 PRESSAVG: 2375500 543.149 76.2534 183.35 76.2534 633.216 77.1556 174.272 77.84 -1066.2 GPRESSAVG: 2375500 546.03 74.5097 177.763 88.5862 625.462 75.8083 165.304 88.4064 -1071.82 ENERGY: 2375500 6483.7859 12251.0035 5041.3088 250.5969 -113347.9346 1162.4409 0.3975 0.0000 35338.8597 -52819.5414 309.6171 -88158.4011 -52633.6342 310.3485 -12459.2441 -33.9533 455369.1271 36.7230 33.2232 SMD 2375600 -24.7758 -2.45776 -18.7922 0 -0 28.7789 PRESSURE: 2375600 -11411.5 67.6728 -224.486 67.6728 -11545.3 134.087 -239.1 138.411 -13104.4 GPRESSURE: 2375600 981.548 -175.208 -89.9766 -13.4432 1181.65 113.402 -107.58 306.744 -750.523 PRESSAVG: 2375600 593.161 75.4194 65.6902 75.4194 426.392 103.762 56.9582 102.779 -1127.26 GPRESSAVG: 2375600 596.647 75.7209 73.937 72.8956 426.069 106.511 62.5208 101.441 -1129.15 ENERGY: 2375600 6443.4782 12222.6717 5047.2039 252.8335 -113462.3679 1491.9128 1.1926 0.0000 35278.5358 -52724.5394 309.0886 -88003.0751 -52537.8869 309.7631 -12020.4017 470.8903 454422.1999 -35.9035 -35.4785 SMD 2375700 -24.8571 -1.88274 -18.6484 0 -0 18.7207 PRESSURE: 2375700 -12027.7 -187.883 5.29941 -187.883 -12056.6 158.928 6.74758 159.33 -13742.9 GPRESSURE: 2375700 264.406 -83.1518 104.036 -209.463 536.873 155.632 -136.522 160.022 -1518.78 PRESSAVG: 2375700 637.875 44.6573 -39.2038 44.6573 633.775 55.2753 -44.631 57.186 -1195.02 GPRESSAVG: 2375700 631.79 43.704 -44.7975 31.6065 626.061 53.3384 -48.6656 61.7957 -1192.8 ENERGY: 2375700 6433.6996 12213.5833 5047.3807 239.0804 -113086.1200 984.7862 1.5236 0.0000 35456.3909 -52709.6754 310.6468 -88166.0664 -52516.1936 311.2280 -12609.0470 -239.1666 454860.0571 25.5422 21.6824 SMD 2375800 -25.6396 -1.80197 -18.4432 0 -0 4.38903 PRESSURE: 2375800 -11878.5 286.83 -49.8266 286.83 -11024 46.8876 -16.1027 31.656 -12779.3 GPRESSURE: 2375800 498.909 312.54 37.5208 186.991 1155.74 134.958 192.149 79.8987 -1022.93 PRESSAVG: 2375800 608.074 190.801 -1.17196 190.801 705.376 14.0907 7.86844 11.952 -1324.2 GPRESSAVG: 2375800 609.013 188.659 -4.55069 192.611 695.551 14.8387 11.0864 6.80436 -1324.93 ENERGY: 2375800 6435.2611 12439.0561 5041.8903 269.8570 -113166.0883 1146.5793 1.1212 0.0000 35279.7702 -52552.5530 309.0994 -87832.3232 -52367.8535 310.3258 -11893.8963 210.5735 454902.2688 -3.5821 -6.7879 SMD 2375900 -25.3714 -2.36091 -18.8062 0 -0 29.54 PRESSURE: 2375900 -11790.6 16.805 -85.6614 16.805 -11289.1 -12.1271 -74.2388 -12.6158 -13214.4 GPRESSURE: 2375900 665.982 47.8678 -4.01042 -124.423 825.048 127.881 -28.3058 245.508 -1124.81 PRESSAVG: 2375900 665.534 133.927 75.846 133.927 582.977 58.9205 96.4569 50.8845 -1192.15 GPRESSAVG: 2375900 665.958 140.553 75.6322 125.008 589.071 54.2107 95.6861 58.5844 -1192.76 ENERGY: 2375900 6449.6556 12153.0705 5088.9697 242.1498 -112747.1031 914.9636 0.7141 0.0000 35395.1299 -52502.4500 310.1101 -87897.5799 -52315.5191 310.3321 -12098.0117 122.0742 455928.3165 18.7862 20.7568 SMD 2376000 -25.2428 -2.47836 -18.4291 0 -0 3.27144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2376000 -11407.1 258.466 190.268 258.466 -11408.3 149.573 196.509 146.619 -13424.4 GPRESSURE: 2376000 867.082 146.132 75.5805 -7.70924 641.616 50.4393 129.838 33.4503 -1137.58 PRESSAVG: 2376000 632.595 12.8618 57.2103 12.8618 490.933 138.302 66.8704 135.533 -1137.51 GPRESSAVG: 2376000 631.711 7.91115 61.2616 40.8918 496.161 139.834 70.8941 126.524 -1138.31 TIMING: 2376000 CPU: 55275.1, 0.0232305/step Wall: 55275.1, 0.0232305/step, 23.3853 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2376000 6395.4251 12344.3079 5074.3021 255.6608 -113295.7562 1293.7519 1.1304 0.0000 35435.0633 -52496.1147 310.4600 -87931.1780 -52302.9812 310.0233 -12079.9374 123.7060 455173.8107 -4.6617 -3.4782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2376000 WRITING COORDINATES TO DCD FILE AT STEP 2376000 WRITING COORDINATES TO RESTART FILE AT STEP 2376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2376000 FINISHED WRITING RESTART VELOCITIES SMD 2376100 -25.1418 -2.42097 -18.4113 0 -0 1.96892 PRESSURE: 2376100 -11842.8 38.5724 306.95 38.5724 -11482.2 99.3274 304.151 91.2637 -13148.4 GPRESSURE: 2376100 514.962 -114.703 137.614 4.14597 490.238 219.396 100.175 173.679 -1013.54 PRESSAVG: 2376100 716.666 88.8177 49.0508 88.8177 454.289 63.159 56.0372 59.4127 -1117.77 GPRESSAVG: 2376100 717.909 93.0269 47.4078 81.8211 452.98 61.3127 48.4819 62.3506 -1122.17 ENERGY: 2376100 6438.8514 12242.8161 5029.5604 240.2972 -112899.9479 1083.0386 1.2246 0.0000 35367.6988 -52496.4608 309.8698 -87864.1596 -52313.6400 310.6608 -12157.7971 -2.7809 456861.8938 17.7296 16.2398 SMD 2376200 -25.0517 -2.05813 -18.5061 0 -0 8.48296 PRESSURE: 2376200 -11294.9 268.08 -179.168 268.08 -10999.4 -265.432 -179.97 -273.2 -12719.4 GPRESSURE: 2376200 716.059 181.237 -282.391 193.732 983.525 -118.434 -191.146 -6.73535 -598.577 PRESSAVG: 2376200 728.538 60.6441 72.6285 60.6441 391.55 22.1101 72.8016 11.7466 -1138.77 GPRESSAVG: 2376200 718.715 60.1173 69.8985 52.7619 392.078 18.2711 65.087 12.9411 -1133.39 ENERGY: 2376200 6377.3259 12250.1517 4999.2102 260.0215 -113240.7670 1358.2737 0.4123 0.0000 35494.8769 -52500.4950 310.9840 -87995.3719 -52311.0383 311.1928 -11671.2502 367.0020 455919.9403 -6.2273 -7.5317 LDB: ============= START OF LOAD BALANCING ============== 55324.1 LDB: ============== END OF LOAD BALANCING =============== 55324.1 SMD 2376300 -25.3745 -1.5426 -18.3309 0 0 -3.75878 PRESSURE: 2376300 -11588.1 -2.49495 -262.909 -2.49495 -11721.7 249.932 -276.343 241.782 -13166.5 GPRESSURE: 2376300 340.645 -71.066 -89.5327 10.8942 482.289 300.788 -261.581 213.267 -1278.22 PRESSAVG: 2376300 615.931 119.319 27.0005 119.319 585.693 33.4043 18.4151 23.8012 -1195.57 GPRESSAVG: 2376300 621.363 119.764 33.4673 122.959 588.041 48.6695 22.3652 35.7856 -1198.92 ENERGY: 2376300 6423.2080 12232.4991 5025.1089 255.2448 -113487.6300 1435.2991 0.7181 0.0000 35575.1902 -52540.3619 311.6877 -88115.5521 -52345.3259 311.6524 -12158.7719 -151.7620 455983.2907 2.0188 3.4954 LDB: ============= START OF LOAD BALANCING ============== 55326.4 LDB: TIME 55326.4 LOAD: AVG 1.54132 MAX 1.5972 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25854 LDB: TIME 55326.4 LOAD: AVG 1.54132 MAX 1.5972 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25854 LDB: ============== END OF LOAD BALANCING =============== 55326.4 SMD 2376400 -25.3166 -1.91016 -17.975 0 0 -28.557 PRESSURE: 2376400 -11530.4 231.392 -225.494 231.392 -12060.3 348.718 -225.797 337.013 -13962.7 GPRESSURE: 2376400 407.64 80.4769 -116.717 14.13 77.3275 118.247 62.1861 132.261 -1939.39 PRESSAVG: 2376400 694.814 -55.4833 -59.0171 -55.4833 557.047 168.024 -57.5637 155.297 -1157.28 GPRESSAVG: 2376400 700.773 -59.8073 -59.7741 -52.1314 555.69 155.439 -50.2423 137.508 -1153.74 ENERGY: 2376400 6356.1845 12388.6765 5053.1729 235.5903 -113212.9294 987.7314 0.9659 0.0000 35546.8180 -52643.7898 311.4391 -88190.6078 -52449.2678 311.4312 -12517.7919 -484.8062 455881.7495 31.5274 34.2403 SMD 2376500 -25.1791 -2.11663 -18.2093 0 0 -12.3483 PRESSURE: 2376500 -10924.9 296.555 -92.5865 296.555 -11554.2 266.156 -85.9685 262.614 -13403.3 GPRESSURE: 2376500 1251.86 201.024 90.7335 137.795 606.917 75.9312 86.504 207.872 -912.551 PRESSAVG: 2376500 726.499 65.7237 36.0512 65.7237 486.251 27.3862 43.6256 18.6852 -1237.61 GPRESSAVG: 2376500 724.854 75.1829 23.6484 59.6529 483.828 26.9563 43.0196 25.3563 -1232.08 ENERGY: 2376500 6436.9360 12309.1938 5056.1638 248.1598 -113476.4290 1487.1140 0.1710 0.0000 35245.3671 -52693.3236 308.7980 -87938.6907 -52517.1259 310.6254 -11960.8135 315.4093 455605.7327 -8.2860 -7.8002 SMD 2376600 -25.4881 -2.12221 -18.4477 0 -0 4.14495 PRESSURE: 2376600 -11478.6 145.35 -2.04956 145.35 -11490.5 72.2512 5.4564 68.3148 -13096.7 GPRESSURE: 2376600 910.604 233.182 -46.8043 158.989 593 27.779 148.709 12.7168 -1002.92 PRESSAVG: 2376600 708.745 141.17 -8.73407 141.17 446.4 -24.3951 -1.92462 -27.318 -1237.73 GPRESSAVG: 2376600 708.616 135.327 2.3765 138.668 440.756 -16.9304 -6.60207 -14.6563 -1240.14 ENERGY: 2376600 6384.3997 12354.7461 5027.1781 246.8836 -113174.9214 1280.5935 0.3899 0.0000 35233.2165 -52647.5140 308.6915 -87880.7305 -52462.0199 310.5639 -12021.9462 166.8943 455795.0235 -27.5290 -30.2553 SMD 2376700 -25.7347 -2.08168 -18.5408 0 -0 10.5484 PRESSURE: 2376700 -11369 303.953 -128.76 303.953 -11599.2 -37.6867 -119.812 -47.5324 -12903.7 GPRESSURE: 2376700 649.753 184.503 -102.813 282.89 700.172 -148.232 -166.822 -61.3236 -696.982 PRESSAVG: 2376700 697.416 168.939 -11.2818 168.939 365.627 -12.2139 8.79245 -24.3713 -1161.77 GPRESSAVG: 2376700 691.987 173.969 -7.40804 161.769 376.73 -31.1823 7.15813 -25.4545 -1160.17 ENERGY: 2376700 6365.7451 12344.5625 4971.9927 243.5739 -112986.6307 1071.1323 0.5235 0.0000 35315.4520 -52673.6488 309.4120 -87989.1008 -52485.0434 309.9437 -11957.3015 217.6477 456076.8680 -32.9082 -30.4830 SMD 2376800 -25.5447 -2.55573 -18.0162 0 0 -25.9731 PRESSURE: 2376800 -12530.3 164.115 -388.849 164.115 -11445.1 -306.757 -387.511 -312.495 -13488.8 GPRESSURE: 2376800 95.5457 26.0112 -427.03 131.175 458.861 -277.369 -225.252 -338.344 -1464.45 PRESSAVG: 2376800 671.034 181.438 -71.0915 181.438 576.604 -161.331 -70.3766 -168.171 -1134.56 GPRESSAVG: 2376800 677.497 168.736 -73.9769 190.847 570.927 -140.93 -66.599 -174.831 -1143.81 ENERGY: 2376800 6345.3415 12339.6280 5029.2727 263.0632 -113189.6908 1154.4446 0.4675 0.0000 35378.1487 -52679.3245 309.9613 -88057.4733 -52486.9682 310.4592 -12488.0648 -303.3467 456351.3112 37.6916 34.8696 SMD 2376900 -25.8936 -2.33223 -17.9046 0 0 -33.7942 PRESSURE: 2376900 -11441.9 1.29195 -505.071 1.29195 -11181.3 -102.524 -475.73 -113.064 -13032 GPRESSURE: 2376900 1033.92 -29.283 -410.474 151.241 1046.57 128.168 -187.701 -219.496 -828.446 PRESSAVG: 2376900 646.659 169.257 -1.8623 169.257 574.906 -80.5372 7.36952 -84.9135 -1297.14 GPRESSAVG: 2376900 646.725 176.792 -7.11774 166.699 577.542 -85.9288 7.51703 -90.7746 -1290.02 ENERGY: 2376900 6395.2651 12371.4261 5004.9596 268.5282 -113456.1297 1396.2920 0.2982 0.0000 35373.1297 -52646.2309 309.9174 -88019.3606 -52463.5298 310.3341 -11885.0645 417.3472 455107.8711 -25.1911 -21.9166 SMD 2377000 -25.7202 -2.34107 -17.5191 0 0 -60.6501 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2377000 -11425.1 323.155 120.988 323.155 -12211.1 199.921 147.71 199.152 -12972.8 GPRESSURE: 2377000 632.856 214.19 202.622 265.767 110.398 202.095 78.7626 147.883 -1304.39 PRESSAVG: 2377000 580.257 227.887 3.53916 227.887 492.025 -7.8752 26.4041 -10.4349 -1074.49 GPRESSAVG: 2377000 574.048 232.673 6.61735 225.94 493.897 -6.6689 26.0538 -11.2732 -1083.85 TIMING: 2377000 CPU: 55298.3, 0.0232498/step Wall: 55298.3, 0.0232498/step, 23.3984 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2377000 6408.3434 12332.5374 5071.1243 262.8996 -113104.1134 1102.5931 1.1418 0.0000 35256.2950 -52669.1789 308.8937 -87925.4739 -52479.3347 309.8134 -12202.9966 -187.0442 456877.0262 -0.7346 -5.3006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2377000 WRITING COORDINATES TO DCD FILE AT STEP 2377000 WRITING COORDINATES TO RESTART FILE AT STEP 2377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2377000 FINISHED WRITING RESTART VELOCITIES SMD 2377100 -25.625 -2.3266 -17.7559 0 0 -44.2623 PRESSURE: 2377100 -11417.9 182.232 -72.3472 182.232 -11686.8 44.2951 -41.7076 37.0486 -13269.5 GPRESSURE: 2377100 780.104 69.1928 124.853 162.513 198.919 105.254 107.183 97.1496 -1379.04 PRESSAVG: 2377100 655.303 188.69 91.9251 188.69 534.274 40.352 121.104 35.7509 -1121.96 GPRESSAVG: 2377100 650.42 178.408 90.7339 188.747 522.674 42.2159 131.624 33.3866 -1114.59 ENERGY: 2377100 6421.2579 12273.0270 5034.9588 229.0613 -113233.1001 1144.8862 1.3740 0.0000 35471.1004 -52657.4346 310.7757 -88128.5350 -52466.1579 309.7673 -12124.7382 -133.3383 456084.2025 22.5394 19.5000 SMD 2377200 -25.5401 -2.2439 -17.8492 0 0 -37.8546 PRESSURE: 2377200 -11574.7 556.768 251.817 556.768 -11548.1 -393.322 281.263 -403.266 -13402.1 GPRESSURE: 2377200 460.936 141.753 175.326 322.224 250.247 -406.568 117.35 -159.022 -1314.85 PRESSAVG: 2377200 587.626 161.763 45.8704 161.763 529.659 15.899 78.193 10.5725 -1180.1 GPRESSAVG: 2377200 591.076 169.586 49.1638 160.138 539.026 8.73277 68.0013 16.2498 -1179.53 ENERGY: 2377200 6361.5646 12336.3886 5042.0361 259.5141 -113294.8070 1317.2819 1.4545 0.0000 35393.3987 -52583.1685 310.0949 -87976.5672 -52392.6862 310.8086 -12174.9956 -201.2217 457310.4559 -20.9371 -16.4746 SMD 2377300 -25.5968 -2.3294 -17.8567 0 0 -37.4025 PRESSURE: 2377300 -10725.9 247.528 49.0813 247.528 -11473.2 15.967 74.4957 14.5882 -13428.3 GPRESSURE: 2377300 1076.17 -44.7531 33.3597 64.698 799.678 209.726 11.5523 0.324793 -1381.6 PRESSAVG: 2377300 673.255 146.365 78.7457 146.365 453.09 -42.4616 107.177 -45.857 -1114.86 GPRESSAVG: 2377300 670.113 144.174 80.9852 151.439 457.029 -41.5391 101.298 -50.8619 -1111.64 ENERGY: 2377300 6432.7628 12204.4264 5039.0354 249.9818 -113547.9838 1434.7643 1.1671 0.0000 35575.4434 -52610.4026 311.6899 -88185.8460 -52427.4446 311.4720 -11875.8270 164.7518 455916.9609 3.8284 5.1674 SMD 2377400 -25.5756 -2.55709 -18.2741 0 0 -8.47239 PRESSURE: 2377400 -10971.1 79.5306 -66.5473 79.5306 -11483.6 458.646 -55.5919 464.397 -13132.4 GPRESSURE: 2377400 1068.23 192.324 -48.0249 182.774 800.97 177.655 30.1812 416.566 -982.674 PRESSAVG: 2377400 603.755 53.8712 77.9389 53.8712 483.989 50.3176 98.2041 50.2798 -1162.63 GPRESSAVG: 2377400 603.433 54.3157 70.5526 62.0247 488.627 50.2667 101.907 57.1611 -1161.88 ENERGY: 2377400 6312.2164 12197.1971 5113.4945 235.2140 -113618.3358 1427.4577 1.1355 0.0000 35742.5545 -52589.0661 313.1540 -88331.6206 -52393.1505 312.2751 -11862.3968 295.5070 454571.8594 -24.9617 -23.2739 SMD 2377500 -25.7647 -2.4735 -18.0586 0 0 -23.5151 PRESSURE: 2377500 -11977.5 108.842 -86.5427 108.842 -12350.7 345.97 -87.5456 349.545 -13379.9 GPRESSURE: 2377500 95.4137 -7.47602 -53.2901 243.186 -38.6278 289.923 70.0689 289.272 -1435.47 PRESSAVG: 2377500 718.003 88.0766 6.87675 88.0766 515.9 -4.74761 12.9674 -0.963279 -1142.67 GPRESSAVG: 2377500 728.636 79.7877 8.53626 84.0871 510.894 -13.3926 17.272 2.08218 -1146.17 ENERGY: 2377500 6439.8728 12259.5703 5053.3463 236.7164 -113281.3018 1119.3901 0.3608 0.0000 35502.3143 -52669.7308 311.0492 -88172.0451 -52481.2094 311.8439 -12569.3527 -459.5601 455692.6258 30.4119 31.1192 SMD 2377600 -25.4858 -2.10293 -18.0648 0 0 -23.148 PRESSURE: 2377600 -11818.6 -63.9114 344.308 -63.9114 -11607.5 -6.84609 342.554 -5.57236 -13170.3 GPRESSURE: 2377600 641.707 46.2822 228.509 23.2979 879.049 116.65 144.601 107.204 -766.669 PRESSAVG: 2377600 646.301 121.474 110.305 121.474 567.929 91.357 124.953 89.8268 -1096.01 GPRESSAVG: 2377600 653.871 125.163 112.499 123.884 572.101 102.497 125.234 91.8204 -1097.72 ENERGY: 2377600 6414.1259 12196.5351 5068.1604 234.6665 -113596.9248 1426.3714 0.6756 0.0000 35619.3016 -52637.0884 312.0742 -88256.3900 -52445.5851 311.1112 -12198.7841 251.3622 455285.2340 39.4081 42.7514 SMD 2377700 -25.2008 -1.82901 -18.2312 0 0 -11.6568 PRESSURE: 2377700 -11626.3 31.1307 690.767 31.1307 -12398.7 60.4646 696.419 58.313 -13767.4 GPRESSURE: 2377700 931.035 57.6048 369.06 -12.2467 240.263 14.8295 554.016 45.7684 -1276.69 PRESSAVG: 2377700 704.951 97.941 79.3409 97.941 409.66 -57.2563 81.0573 -55.0565 -1137.6 GPRESSAVG: 2377700 701.94 92.9745 79.8238 89.5348 405.135 -61.5008 71.6163 -58.8505 -1139.02 ENERGY: 2377700 6544.9976 12338.0230 5036.0339 249.7713 -113511.1259 1409.3154 0.3743 0.0000 35346.6887 -52585.9217 309.6857 -87932.6104 -52405.4937 310.5321 -12597.4508 -35.1314 456055.1546 -7.6622 -10.6484 SMD 2377800 -25.1791 -1.70946 -18.2483 0 0 -10.543 PRESSURE: 2377800 -11237.5 7.38431 -163.693 7.38431 -11675.3 -9.74585 -162.419 -8.76326 -13178.4 GPRESSURE: 2377800 904.041 120.705 -125.38 -81.9247 623.695 -91.322 -198.265 18.5697 -1311.72 PRESSAVG: 2377800 803.899 0.5845 50.9306 0.5845 425.676 -149.803 50.713 -148.878 -1105.71 GPRESSAVG: 2377800 792.129 8.84645 40.9298 -3.22426 413.828 -142.479 62.0583 -158.152 -1106.77 ENERGY: 2377800 6418.7384 12359.6413 5051.2294 254.4557 -113194.8685 1183.7307 0.9758 0.0000 35280.1550 -52645.9422 309.1028 -87926.0972 -52458.4620 310.7331 -12030.4271 72.0056 456448.3221 41.2897 33.0616 SMD 2377900 -25.196 -2.10683 -18.3434 0 0 -4.00189 PRESSURE: 2377900 -11778.8 135.481 284.36 135.481 -11638.8 -71.2881 275.638 -75.1179 -12870.5 GPRESSURE: 2377900 640.353 -176.851 215.593 219.71 743.616 -128.506 198.484 -16.1021 -977.857 PRESSAVG: 2377900 559.23 69.2614 132.495 69.2614 478.559 38.3597 127.384 38.4018 -1008.17 GPRESSAVG: 2377900 561.441 66.8532 138.348 74.0565 485.536 36.312 126.469 38.5997 -1012.24 ENERGY: 2377900 6404.8972 12323.6994 4996.1681 244.1562 -113573.4248 1445.2394 1.1262 0.0000 35421.7517 -52736.3866 310.3434 -88158.1383 -52545.7089 310.4357 -12096.0147 135.3709 455637.3903 9.8735 11.5801 SMD 2378000 -25.1889 -2.07533 -18.3681 0 0 -2.35541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2378000 -11883.1 -167.953 228.003 -167.953 -12149.2 -317.116 218.821 -319.974 -13178.5 GPRESSURE: 2378000 429.529 -50.8616 14.6958 35.2725 367.354 -64.5306 195.416 -262.25 -1194.83 PRESSAVG: 2378000 605.954 -18.8088 82.972 -18.8088 553.874 -66.2429 74.1487 -70.1912 -1173.49 GPRESSAVG: 2378000 603.476 -5.3487 91.2705 -19.2093 563.228 -67.2318 68.401 -64.8347 -1160.5 TIMING: 2378000 CPU: 55321.5, 0.0231915/step Wall: 55321.5, 0.0231915/step, 23.3332 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2378000 6406.1302 12288.7033 5035.9588 229.6248 -113176.4981 984.6871 0.6073 0.0000 35507.5612 -52723.2255 311.0952 -88230.7867 -52534.6234 310.6119 -12403.6222 -132.6495 456044.0697 -4.5527 2.0672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2378000 WRITING COORDINATES TO DCD FILE AT STEP 2378000 WRITING COORDINATES TO RESTART FILE AT STEP 2378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2378000 FINISHED WRITING RESTART VELOCITIES SMD 2378100 -25.5421 -1.43365 -18.4492 0 -0 3.20747 PRESSURE: 2378100 -11526.1 -17.3416 -46.1676 -17.3416 -11655.6 -501.806 -46.415 -522.477 -12894.3 GPRESSURE: 2378100 511.184 178.877 -65.6613 59.4413 685.123 -349.766 -38.9962 -247.039 -882.281 PRESSAVG: 2378100 629.674 52.7481 77.1766 52.7481 585.301 46.1091 58.2842 40.5993 -1150.09 GPRESSAVG: 2378100 631.974 40.7236 76.8364 58.5507 579.936 54.3956 57.7626 34.4178 -1153.02 ENERGY: 2378100 6385.4920 12318.9564 5057.1076 247.0043 -113282.9740 1154.2754 1.4554 0.0000 35349.7880 -52768.8947 309.7129 -88118.6828 -52578.0580 310.3159 -12025.3059 104.6753 455647.8498 21.6280 19.6290 SMD 2378200 -25.1016 -1.7022 -18.1546 0 0 -17.3268 PRESSURE: 2378200 -11446.4 -156.803 -184.88 -156.803 -11326.5 -318.824 -205.611 -327.156 -13111.4 GPRESSURE: 2378200 951.878 -135.302 33.5513 -67.3797 944.141 -204.306 -18.2705 -1.54359 -872.042 PRESSAVG: 2378200 477.746 41.873 -23.2325 41.873 553.293 -22.9626 -32.7056 -37.5195 -1019.85 GPRESSAVG: 2378200 478.692 32.895 -31.5812 48.8162 551.648 -29.5878 -14.6813 -15.3858 -1021.71 ENERGY: 2378200 6427.9091 12351.7477 5073.4982 243.4945 -113658.5240 1541.7307 1.6004 0.0000 35220.4181 -52798.1253 308.5794 -88018.5435 -52610.3013 310.0596 -11961.4256 341.3257 454418.6194 3.7303 2.8761 SMD 2378300 -25.0448 -2.03212 -18.1637 0 0 -16.7623 PRESSURE: 2378300 -11904.2 343.874 92.3008 343.874 -11435.8 -78.3337 75.5892 -82.8921 -13471.3 GPRESSURE: 2378300 482.965 221.679 196.7 147.948 597.412 197.499 207.842 -119.694 -1260.15 PRESSAVG: 2378300 669.282 32.4737 134.986 32.4737 568.476 -53.2627 121.242 -58.7176 -1122.54 GPRESSAVG: 2378300 670.787 49.668 129.292 15.0641 562.908 -49.0512 103.541 -79.2742 -1116.69 ENERGY: 2378300 6436.2440 12185.1788 5009.8028 237.4112 -113352.9503 1388.7516 0.9906 0.0000 35316.5020 -52778.0693 309.4212 -88094.5713 -52592.6384 310.1044 -12270.4559 -59.9256 456126.5077 38.4070 39.0012 SMD 2378400 -25.9213 -2.28088 -18.1277 0 0 -19.3356 PRESSURE: 2378400 -12206.4 101.897 -40.8908 101.897 -11945.8 -221.597 -29.2223 -237.399 -14269.8 GPRESSURE: 2378400 312.086 201.672 -69.745 261.442 141.092 -10.2434 -54.7071 -96.0804 -2330.45 PRESSAVG: 2378400 639.874 37.7026 -52.0698 37.7026 488.048 42.0773 -61.5604 35.6987 -1272.99 GPRESSAVG: 2378400 636.855 31.4346 -46.1431 54.6242 496.45 27.1401 -54.7567 45.6195 -1287.56 ENERGY: 2378400 6485.6292 12474.4065 5025.5582 239.1992 -113003.8959 839.3774 0.6246 0.0000 35179.2503 -52759.8505 308.2187 -87939.1008 -52572.7018 310.0574 -12807.3177 -625.7583 456971.1755 -48.3548 -51.4200 SMD 2378500 -25.8173 -2.86899 -17.9235 0 0 -33.5921 PRESSURE: 2378500 -11273 -419.55 306.307 -419.55 -11884.8 -85.6399 308.348 -82.7527 -13360.1 GPRESSURE: 2378500 952.843 -192.429 283.68 -308.122 541.878 99.2428 145.099 159.165 -1145.62 PRESSAVG: 2378500 779.12 -63.2835 47.9546 -63.2835 501.785 33.3016 59.3611 25.6969 -1228.39 GPRESSAVG: 2378500 778.137 -50.2964 48.675 -64.7778 499.311 41.2458 56.26 21.693 -1219.86 ENERGY: 2378500 6396.0963 12321.9101 5108.7570 263.8914 -113504.1553 1327.0535 0.5698 0.0000 35198.2311 -52887.6460 308.3850 -88085.8771 -52704.6486 309.9775 -12172.6545 116.3668 454846.4213 17.5065 19.1973 SMD 2378600 -25.7075 -3.17396 -17.5687 0 0 -58.3168 PRESSURE: 2378600 -11634 407.279 179.826 407.279 -11605.4 -0.674413 188.93 -1.53497 -13556.8 GPRESSURE: 2378600 422.519 347.857 210.173 290.667 482.505 161.408 45.2369 283.884 -1544.83 PRESSAVG: 2378600 675.279 -101.303 72.9243 -101.303 527.448 3.77624 78.8011 3.73411 -1187.53 GPRESSAVG: 2378600 684.674 -112.991 58.7325 -105.001 521.436 -5.87811 88.9181 10.8913 -1188.04 ENERGY: 2378600 6299.6357 12395.8439 5015.7596 252.2433 -113082.9864 949.7874 0.9141 0.0000 35314.4114 -52854.3912 309.4029 -88168.8025 -52660.4482 309.8183 -12265.4130 -213.2673 455824.1813 5.0658 6.0234 SMD 2378700 -25.852 -2.61866 -18.1065 0 0 -21.0184 PRESSURE: 2378700 -11069.8 8.73329 -171.262 8.73329 -11344.6 -191.507 -177.269 -185.257 -12942 GPRESSURE: 2378700 1237.82 120.849 -204.403 -53.8124 1017.57 -73.7624 -207.492 34.5846 -408.823 PRESSAVG: 2378700 623.381 4.74052 91.4595 4.74052 534.167 86.8244 95.4825 92.1976 -1182.69 GPRESSAVG: 2378700 626.438 9.13403 110.801 4.18083 532.37 100.485 93.4756 80.7424 -1181.43 ENERGY: 2378700 6421.9190 12335.1161 5017.2257 262.8432 -113625.9308 1473.8331 0.8698 0.0000 35297.3812 -52816.7428 309.2537 -88114.1239 -52635.8632 310.0605 -11785.4822 615.5202 455014.6108 -8.3793 -7.5413 SMD 2378800 -25.4859 -2.28926 -18.0766 0 0 -23.1626 PRESSURE: 2378800 -12051.6 -346.472 310.522 -346.472 -12376.4 98.643 293.242 114.296 -13418.4 GPRESSURE: 2378800 332.668 -101.256 212.421 -141.534 471.858 69.1627 182.723 373.38 -1061.3 PRESSAVG: 2378800 713.448 -85.8591 14.8729 -85.8591 441.704 -78.2805 20.2661 -72.5982 -1120.01 GPRESSAVG: 2378800 708.985 -75.0622 15.1543 -95.0341 453.412 -81.4913 22.0957 -68.3521 -1122.75 ENERGY: 2378800 6404.5304 12196.0462 5035.6313 246.4648 -113568.8055 1341.9887 1.2799 0.0000 35447.1185 -52895.7458 310.5656 -88342.8643 -52715.8454 310.1240 -12615.4870 -85.5920 455415.3363 11.7149 13.2158 SMD 2378900 -25.1515 -1.78058 -18.449 0 -0 2.64091 PRESSURE: 2378900 -11834.9 -226.822 98.9017 -226.822 -12365.8 -298.81 74.2434 -287.244 -13257 GPRESSURE: 2378900 560.589 162.935 3.59083 -89.3556 -47.694 -323.87 137.517 -103.678 -1544.66 PRESSAVG: 2378900 660.009 -57.7221 28.6011 -57.7221 477.536 63.2753 4.56488 75.8505 -1050.25 GPRESSAVG: 2378900 654.585 -75.7537 18.3863 -47.7643 473.929 62.6505 -0.328372 72.6692 -1052.35 ENERGY: 2378900 6453.7192 12354.1299 5044.0790 230.3528 -113236.9520 1125.9740 2.1381 0.0000 35012.4036 -53014.1554 306.7569 -88026.5590 -52827.1557 309.5904 -12485.8862 -343.9210 456481.4609 29.0981 25.3876 SMD 2379000 -25.3909 -1.73688 -18.3217 0 0 -6.27428 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2379000 -11561.6 -383.958 -235.221 -383.958 -12092.2 127.739 -261.447 137.742 -12780 GPRESSURE: 2379000 746.44 -58.6976 -135.574 -301.102 604.457 -21.118 -134.671 127.079 -869.375 PRESSAVG: 2379000 650.632 -24.6756 39.8916 -24.6756 389.452 26.6581 12.0973 37.7578 -1065.25 GPRESSAVG: 2379000 653.17 -18.132 46.4115 -30.1564 380.211 16.7124 15.16 31.2344 -1065.96 TIMING: 2379000 CPU: 55344.7, 0.0231449/step Wall: 55344.7, 0.0231449/step, 23.2799 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2379000 6440.0253 12316.1235 5030.0257 245.0416 -113594.0172 1500.3579 2.9885 0.0000 35047.5612 -53011.8935 307.0649 -88059.4547 -52830.4630 308.8775 -12144.5986 160.5073 456288.4237 -8.3875 -10.8599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2379000 WRITING COORDINATES TO DCD FILE AT STEP 2379000 WRITING COORDINATES TO RESTART FILE AT STEP 2379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2379000 FINISHED WRITING RESTART VELOCITIES SMD 2379100 -25.5923 -1.9788 -17.9103 0 0 -34.9287 PRESSURE: 2379100 -11848.7 340.587 224.513 340.587 -12244 -194.515 209.147 -189.74 -13259.9 GPRESSURE: 2379100 381.639 469.585 258.463 410.041 149.905 -74.5382 159.767 -39.5168 -1156.55 PRESSAVG: 2379100 662.945 -56.9924 80.0506 -56.9924 359.964 -27.7661 59.1817 -21.7434 -1006.47 GPRESSAVG: 2379100 663.445 -62.5999 80.1773 -61.4978 359.987 -26.3479 57.3343 -13.6201 -1000.24 ENERGY: 2379100 6257.6709 12309.2215 5052.2785 226.8673 -113423.7969 1148.3344 2.1213 0.0000 35416.2471 -53011.0560 310.2951 -88427.3030 -52825.1289 308.6768 -12450.8691 -208.3353 457383.4561 5.4780 7.7313 SMD 2379200 -25.4211 -2.24022 -17.7356 0 0 -47.1377 PRESSURE: 2379200 -11293.4 -247.859 213.903 -247.859 -11900.8 176.202 209.421 177.321 -13438 GPRESSURE: 2379200 761.177 -122.822 -1.93438 -152.762 252.838 19.8906 -43.4875 -27.6009 -1115.85 PRESSAVG: 2379200 797.971 1.69615 87.3459 1.69615 272.266 -59.3329 76.2503 -58.0139 -1138.84 GPRESSAVG: 2379200 788.312 10.055 84.911 -7.75196 277.926 -53.0315 69.7812 -56.7519 -1148.1 ENERGY: 2379200 6448.1949 12153.1532 5057.2781 242.0682 -113381.2256 1412.5260 3.5080 0.0000 35084.4274 -52980.0698 307.3879 -88064.4971 -52797.0817 308.4063 -12210.7454 -33.9452 457454.9773 -22.8679 -27.2864 SMD 2379300 -25.4117 -2.34033 -17.8505 0 0 -39.2178 PRESSURE: 2379300 -11514.5 -456.78 -41.6555 -456.78 -11796.2 -94.5865 -41.6312 -92.4465 -13353.1 GPRESSURE: 2379300 457.767 -313.878 -149.711 -224 161.065 -225.951 -19.4419 -0.30814 -1137.29 PRESSAVG: 2379300 744.775 10.7231 66.9269 10.7231 393.882 19.2102 64.134 18.887 -1050.22 GPRESSAVG: 2379300 752.416 5.18925 62.0004 28.4559 385.908 14.0248 61.3617 8.49315 -1045.42 ENERGY: 2379300 6421.6232 12241.9444 5002.6336 244.3030 -113224.3214 1152.6734 1.3551 0.0000 35162.4871 -52997.3016 308.0718 -88159.7888 -52807.2800 307.9921 -12221.2563 -172.8203 457568.9870 29.4777 30.9666 SMD 2379400 -25.8242 -2.39846 -18.1991 0 0 -15.0665 PRESSURE: 2379400 -11321.8 -484.395 -232.357 -484.395 -12057.9 -494.714 -234.557 -496.322 -13011.7 GPRESSURE: 2379400 805.757 -400.033 -215.717 -339.743 580.938 -179.287 -130.276 -319.092 -900.491 PRESSAVG: 2379400 680.733 -64.3841 18.5795 -64.3841 414.431 -41.304 17.017 -43.6625 -1171.47 GPRESSAVG: 2379400 688.358 -80.8868 21.5417 -60.9553 425.785 -34.0118 27.6195 -24.7508 -1175.3 ENERGY: 2379400 6388.2279 12186.0078 5024.9986 247.2286 -113547.2159 1377.4407 0.8003 0.0000 35293.4347 -53029.0774 309.2191 -88322.5121 -52840.5134 308.8313 -12130.4625 162.0681 456770.5946 -25.4362 -20.3852 SMD 2379500 -25.7454 -2.25921 -18.3034 0 0 -7.89297 PRESSURE: 2379500 -11358 -206.185 275.736 -206.185 -11810.2 -323.638 262.845 -319.415 -12649.6 GPRESSURE: 2379500 917.064 -184.669 249.253 34.2025 610.812 -191.654 231.319 -408.392 -667.875 PRESSAVG: 2379500 733.805 -40.583 19.6539 -40.583 435.582 -70.4474 16.9344 -71.002 -1115.99 GPRESSAVG: 2379500 723.989 -28.9034 24.2757 -47.688 432.272 -67.908 5.75305 -74.7519 -1116.9 ENERGY: 2379500 6476.4761 12089.0584 5045.0325 226.5574 -113577.7747 1321.8576 1.1512 0.0000 35305.1834 -53112.4579 309.3221 -88417.6414 -52925.9624 309.5757 -11939.2531 286.6669 455691.6769 17.7987 13.1196 SMD 2379600 -25.7838 -2.18677 -18.3215 0 0 -6.70259 PRESSURE: 2379600 -11846.9 -214.341 -241.761 -214.341 -12051.9 -129.684 -250.979 -126.082 -13634.8 GPRESSURE: 2379600 310.095 -56.2171 -43.7536 -143.864 401.133 -251.046 -145.583 -131.441 -1251.8 PRESSAVG: 2379600 664.089 -98.8118 7.59169 -98.8118 444.676 -37.8623 -6.41447 -34.2869 -1008.85 GPRESSAVG: 2379600 663.804 -91.6572 3.37489 -94.2209 442.666 -47.0521 -1.40985 -43.5628 -1003.61 ENERGY: 2379600 6330.7322 12128.1288 5105.7896 246.4765 -113236.4569 1232.5079 0.8087 0.0000 35125.1823 -53066.8309 307.7450 -88192.0132 -52881.7822 308.5021 -12511.1897 -180.1906 456708.2704 33.3045 34.2882 SMD 2379700 -25.3956 -2.22205 -18.1607 0 0 -17.9494 PRESSURE: 2379700 -11388.3 -205.764 -412.373 -205.764 -11655.9 347.727 -423.46 353.549 -12238.8 GPRESSURE: 2379700 689.055 -49.1344 -66.21 -3.3378 517.069 159.152 -103.4 200.098 -263.696 PRESSAVG: 2379700 625.708 -93.8262 15.2438 -93.8262 339.525 -14.69 6.36687 -9.20992 -1039.89 GPRESSAVG: 2379700 625.112 -97.0379 18.5316 -90.9842 332.511 -14.1999 -1.93983 1.35319 -1043.28 ENERGY: 2379700 6256.9777 12249.9161 5024.9137 247.9334 -113456.3974 1445.9403 1.6088 0.0000 35227.3549 -53001.7525 308.6402 -88229.1074 -52818.0893 307.6516 -11761.0039 314.1423 457019.9356 -24.8857 -28.5539 SMD 2379800 -25.3537 -2.34131 -17.5838 0 0 -58.0956 PRESSURE: 2379800 -11615.3 -423.972 -6.24991 -423.972 -12176.4 105.139 -5.11535 110.576 -13512.2 GPRESSURE: 2379800 227.123 -338.725 16.6302 -215.837 225.374 -20.1153 172.322 123.716 -1391.63 PRESSAVG: 2379800 627.33 -202.589 -43.4637 -202.589 360.004 -0.979355 -46.7912 4.52739 -964.2 GPRESSAVG: 2379800 628.429 -202.469 -45.8681 -193.188 363.35 4.82934 -48.4441 -7.56645 -960.21 ENERGY: 2379800 6401.3116 12160.6195 5065.2590 250.2890 -113446.7747 1337.0782 2.0903 0.0000 35179.4444 -53050.6828 308.2204 -88230.1272 -52871.5438 309.1911 -12434.6297 -313.0432 456798.9347 7.7116 10.5231 SMD 2379900 -25.2864 -2.29666 -17.035 0 0 -96.2986 PRESSURE: 2379900 -11016.2 146.58 -80.1828 146.58 -11195.7 -252.102 -81.4732 -253.021 -13050.3 GPRESSURE: 2379900 741.896 157.112 -72.8536 -19.8467 770.942 -248.295 -100.333 -236.604 -770.573 PRESSAVG: 2379900 675.218 -80.8328 -42.4295 -80.8328 420.937 99.1128 -41.8483 100.868 -1035.91 GPRESSAVG: 2379900 674.024 -72.3377 -48.7195 -95.2846 434.693 95.6363 -33.5779 97.5351 -1040.48 ENERGY: 2379900 6425.3554 12211.7782 5049.0048 245.0104 -113565.4259 1402.1624 1.0651 0.0000 35289.6974 -52941.3522 309.1864 -88231.0496 -52759.8619 309.3823 -11754.0551 247.4217 455691.8726 20.0818 22.7463 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2380000 -24.9656 -2.50905 -17.2982 0 0 -78.0836 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2380000 -10728.8 -132.239 -90.5565 -132.239 -11516.7 198.918 -92.7549 188.84 -13225 GPRESSURE: 2380000 984.272 -122.412 15.7333 -200.573 760.687 108.441 -14.5587 124.479 -994.527 PRESSAVG: 2380000 624.987 -109.081 -26.8955 -109.081 548.108 53.5098 -27.2019 45.251 -1139.81 GPRESSAVG: 2380000 635.853 -115.947 -21.2778 -113.357 538.946 64.5363 -24.6588 54.6687 -1138.01 TIMING: 2380000 CPU: 55367.9, 0.0232389/step Wall: 55367.9, 0.0232389/step, 23.368 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380000 6392.4411 12267.5472 5078.9718 233.9996 -113527.2816 1399.7511 1.9345 0.0000 35326.3020 -52826.3343 309.5071 -88152.6363 -52641.1336 309.4113 -11823.5182 250.1442 455211.7523 11.0937 12.2631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2380000 WRITING COORDINATES TO DCD FILE AT STEP 2380000 WRITING COORDINATES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART VELOCITIES SMD 2380100 -24.8663 -2.71159 -17.5394 0 0 -61.3947 PRESSURE: 2380100 -11605.6 -341.221 -94.2958 -341.221 -12235.8 386.072 -94.1455 393.288 -13642.5 GPRESSURE: 2380100 555.135 -92.092 -150.38 -157.736 284.75 341.077 38.9685 510.7 -1498.82 PRESSAVG: 2380100 650.595 -71.2001 47.7292 -71.2001 381.854 94.1472 45.8002 96.5747 -997.182 GPRESSAVG: 2380100 649.005 -76.0385 50.3391 -67.143 378.721 85.1551 47.7718 93.3302 -994.823 ENERGY: 2380100 6377.5830 12278.1601 5051.7508 249.9915 -113213.2216 1068.2664 2.5710 0.0000 35297.0279 -52887.8709 309.2506 -88184.8988 -52705.4140 309.4712 -12494.6196 -219.6465 455706.9283 11.7557 10.9679 SMD 2380200 -25.0124 -3.04797 -17.3596 0 0 -73.9561 PRESSURE: 2380200 -11476.6 -39.2322 228.768 -39.2322 -11529.3 -449.787 235.942 -447.966 -13246.9 GPRESSURE: 2380200 786.807 94.6404 39.4243 -19.9072 907.451 -189.922 -69.0359 -95.1257 -1153.81 PRESSAVG: 2380200 714.775 -19.679 90.4794 -19.679 515.641 188.822 98.8422 195.555 -1138.42 GPRESSAVG: 2380200 706.668 -16.4054 87.0854 -5.71437 516.208 196.958 94.9639 191.588 -1142.13 ENERGY: 2380200 6343.4455 12298.9665 5079.6982 261.3285 -113360.6771 1173.2504 1.7485 0.0000 35260.6524 -52941.5870 308.9319 -88202.2394 -52753.4489 309.3878 -12084.2723 180.1489 454737.6095 30.6641 26.9163 LDB: ============= START OF LOAD BALANCING ============== 55416.9 LDB: ============== END OF LOAD BALANCING =============== 55416.9 SMD 2380300 -25.3637 -2.86985 -17.6364 0 0 -54.7938 PRESSURE: 2380300 -11768.1 -42.9796 237.416 -42.9796 -11668.9 -31.3385 246.226 -31.4713 -12729.8 GPRESSURE: 2380300 637.211 12.9055 133.907 -9.24947 757.15 131.63 -3.43983 294.81 -559.722 PRESSAVG: 2380300 711.345 -138.961 169.629 -138.961 399.135 58.0029 175.594 62.4392 -1043.89 GPRESSAVG: 2380300 717.618 -141.529 169.836 -141.372 390.572 54.077 170.152 74.1594 -1041.66 ENERGY: 2380300 6395.2652 12228.3509 5094.5875 246.2884 -113381.5880 1215.0118 1.9195 0.0000 35177.6732 -53022.4916 308.2049 -88200.1648 -52837.4842 308.6800 -12055.5944 278.2131 454744.8935 22.1983 22.1754 LDB: ============= START OF LOAD BALANCING ============== 55419.3 LDB: TIME 55419.3 LOAD: AVG 1.54027 MAX 1.58304 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25665 LDB: TIME 55419.3 LOAD: AVG 1.54027 MAX 1.58304 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25665 LDB: ============== END OF LOAD BALANCING =============== 55419.3 SMD 2380400 -25.8159 -2.61238 -17.666 0 0 -52.8013 PRESSURE: 2380400 -12015.8 23.8643 191.88 23.8643 -12282.8 -2.72697 194.871 -10.2172 -13481.1 GPRESSURE: 2380400 466.431 -75.119 104.713 114.312 345.676 75.6099 201.827 68.7587 -1340.98 PRESSAVG: 2380400 623.703 -42.0458 112.628 -42.0458 358.577 149.372 119.191 145.205 -1022.6 GPRESSAVG: 2380400 623.378 -42.6118 117.133 -56.7345 369.256 150.616 120.106 134.798 -1021.48 ENERGY: 2380400 6457.7385 12154.6532 5074.2507 256.6335 -113729.1421 1482.6604 0.4604 0.0000 35348.0337 -52954.7117 309.6975 -88302.7454 -52770.5842 308.6850 -12593.2385 -176.2922 456118.8616 -13.4415 -9.6145 SMD 2380500 -25.6763 -2.032 -18.0399 0 0 -26.8919 PRESSURE: 2380500 -11694.2 -197.868 259.332 -197.868 -11803.3 292.229 255.376 283.781 -13337.7 GPRESSURE: 2380500 682.733 -67.5741 322.284 38.167 368.034 41.3763 302.968 109.984 -1218.9 PRESSAVG: 2380500 622.47 -36.0391 3.67494 -36.0391 468.806 -32.35 16.644 -46.6624 -1074.24 GPRESSAVG: 2380500 625.326 -39.2406 10.8112 -33.2352 465.556 -45.3673 32.1543 -49.3887 -1076.71 ENERGY: 2380500 6447.0986 12204.4660 5048.8021 250.3230 -113505.7695 1278.8199 0.5645 0.0000 35273.6739 -53002.0215 309.0460 -88275.6955 -52814.0728 309.6786 -12278.3800 -56.0454 455529.4356 5.6785 4.7248 SMD 2380600 -25.0086 -2.4383 -17.9194 0 0 -35.337 PRESSURE: 2380600 -11838.2 -93.7929 494.404 -93.7929 -12050.5 -195.732 494.244 -200.342 -12990 GPRESSURE: 2380600 442.759 -188.068 317.613 -118.646 417.731 -250.192 240.548 -137.405 -1004.8 PRESSAVG: 2380600 481.833 -73.8854 189.192 -73.8854 409.925 149.054 186.679 143.379 -904.95 GPRESSAVG: 2380600 485.287 -72.5368 172.765 -72.8422 410.514 157.66 173.523 146.342 -912.006 ENERGY: 2380600 6369.5093 12120.0100 5020.0111 236.5647 -113475.5977 1311.6658 1.5049 0.0000 35295.1798 -53121.1521 309.2344 -88416.3319 -52932.3543 308.5354 -12292.9003 -48.1018 456382.4784 -4.3974 -5.4017 SMD 2380700 -24.6441 -2.63407 -17.3759 0 0 -73.1686 PRESSURE: 2380700 -11367.1 -60.6017 108.518 -60.6017 -11662.2 -85.4131 116.361 -91.9505 -12582.6 GPRESSURE: 2380700 523.372 -143.373 183.223 -111.147 552.576 -164.076 181.495 -196.808 -889.454 PRESSAVG: 2380700 575.444 -132.387 218.499 -132.387 457.71 27.2335 217.939 24.0425 -1036.78 GPRESSAVG: 2380700 571.071 -133.05 222.338 -133.356 462.948 15.9034 219.11 20.8491 -1038.67 ENERGY: 2380700 6442.3798 12196.0459 5026.8684 232.3985 -113326.8276 1311.0202 1.1414 0.0000 35016.2872 -53100.6862 306.7909 -88116.9734 -52926.5454 307.7634 -11870.6283 62.1647 456862.5217 -1.2081 -1.5496 SMD 2380800 -24.5398 -2.35515 -17.4328 0 0 -69.2867 PRESSURE: 2380800 -11333.9 -76.1005 -66.7469 -76.1005 -11935.6 386.287 -57.7228 376.488 -12886.3 GPRESSURE: 2380800 707.532 60.8817 78.2372 -210.803 226.019 99.1804 11.8408 -32.0796 -866.774 PRESSAVG: 2380800 560.068 -4.72952 231.023 -4.72952 458.134 90.979 241.202 80.5005 -997.62 GPRESSAVG: 2380800 564.119 4.14463 234.422 -8.53842 450.686 107.331 249.467 86.7699 -995.641 ENERGY: 2380800 6424.4689 12284.8760 5017.6987 241.0268 -113352.0639 1316.8509 2.2075 0.0000 34934.6272 -53130.3078 306.0755 -88064.9351 -52952.3412 307.6717 -12051.9229 22.2590 457266.2694 6.8607 6.3879 SMD 2380900 -25.0998 -1.98953 -17.9135 0 0 -35.9539 PRESSURE: 2380900 -11844.3 6.18685 -30.5599 6.18685 -11786.9 408.418 -27.1703 401.478 -12624.9 GPRESSURE: 2380900 416.88 129.861 17.1473 35.9517 404.692 218.776 -138.206 124.782 -771.396 PRESSAVG: 2380900 547.435 -25.5152 183.198 -25.5152 401.527 89.7549 191.97 80.8906 -986.764 GPRESSAVG: 2380900 543.444 -27.8783 178.129 -16.3555 397.953 75.7777 167.27 89.7515 -979.332 ENERGY: 2380900 6308.6954 12208.6796 5000.1245 265.3330 -113269.2804 1131.0519 0.8957 0.0000 35305.6041 -53048.8963 309.3257 -88354.5004 -52864.1035 307.9339 -12085.3827 16.7255 457117.3615 -12.6005 -12.6448 SMD 2381000 -25.8535 -2.46232 -17.7154 0 0 -49.7881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2381000 -10847.7 38.621 431.478 38.621 -11577.4 60.3677 432.138 56.1507 -13340.9 GPRESSURE: 2381000 984.421 -4.86544 215.479 7.19654 456.245 134.659 237.601 317.689 -1166.8 PRESSAVG: 2381000 599.474 -5.22682 228.228 -5.22682 360.296 147.426 250.83 132.057 -1071.31 GPRESSAVG: 2381000 598.549 -8.53884 222.861 -7.34729 363.971 152.266 256.855 126.797 -1067.93 TIMING: 2381000 CPU: 55391.1, 0.0232145/step Wall: 55391.1, 0.0232145/step, 23.337 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2381000 6316.5910 12302.2549 4999.6722 244.5793 -113568.6671 1383.1867 0.3796 0.0000 35415.7493 -52906.2542 310.2908 -88322.0034 -52717.9134 309.1724 -11922.0087 91.2876 457604.7088 -37.1812 -35.1372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2381000 WRITING COORDINATES TO DCD FILE AT STEP 2381000 WRITING COORDINATES TO RESTART FILE AT STEP 2381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2381000 FINISHED WRITING RESTART VELOCITIES SMD 2381100 -25.519 -3.49102 -17.4235 0 0 -70.1378 PRESSURE: 2381100 -11973.9 10.4723 326.051 10.4723 -11692.3 -21.7 322.006 -16.0349 -12930.9 GPRESSURE: 2381100 463.998 21.7115 63.5201 -84.1702 737.691 149.149 -60.887 246.939 -902.463 PRESSAVG: 2381100 632.6 -38.1658 120.949 -38.1658 408.543 165.687 120.981 166.423 -1065.72 GPRESSAVG: 2381100 633.882 -39.2867 126.95 -47.7336 409.959 171.229 124.477 171.893 -1061.93 ENERGY: 2381100 6389.6174 12054.3614 5007.8184 246.3386 -113608.0033 1623.0438 0.5576 0.0000 35352.1905 -52934.0756 309.7339 -88286.2661 -52746.6620 310.0954 -12199.0550 99.7420 457171.3833 -8.1940 -6.0288 SMD 2381200 -25.315 -3.67705 -17.0974 0 0 -92.8684 PRESSURE: 2381200 -11658.4 -160.892 277.329 -160.892 -12018 483.054 273.336 480.563 -13287.1 GPRESSURE: 2381200 920.278 -130.791 131.078 116.754 217.715 447.305 23.0191 423.968 -1175.41 PRESSAVG: 2381200 529.959 -34.4828 154.539 -34.4828 439.612 70.96 151.955 71.9062 -985.156 GPRESSAVG: 2381200 530.579 -28.8822 156.873 -35.6721 447.876 68.1798 152.811 62.0597 -991.502 ENERGY: 2381200 6343.5658 12276.6065 5037.9417 255.2441 -113593.9213 1522.4283 0.4694 0.0000 35291.2825 -52866.3831 309.2003 -88157.6656 -52680.1832 308.9904 -12321.1811 -12.4710 457587.8757 -5.1951 -4.3493 SMD 2381300 -25.0956 -3.26119 -16.9091 0 0 -106.02 PRESSURE: 2381300 -11652.9 -350.521 54.3877 -350.521 -12003.4 -89.4605 50.2515 -85.6058 -12484.7 GPRESSURE: 2381300 827.492 -142.091 36.5251 -296.723 288.039 -132.62 68.5228 -87.8406 -502.41 PRESSAVG: 2381300 632.149 -1.53035 127.029 -1.53035 402.944 216.401 126.167 213.372 -1036.35 GPRESSAVG: 2381300 628.345 -3.64469 125.573 7.20446 390.572 218.805 134.958 204.104 -1033.92 ENERGY: 2381300 6327.6119 12213.3426 5101.1220 251.0865 -113476.2630 1310.2549 0.5617 0.0000 35421.4546 -52850.8288 310.3408 -88272.2833 -52659.9307 309.8483 -12047.0095 204.3736 456785.3921 -0.4195 -5.0011 SMD 2381400 -25.5981 -2.46787 -17.0765 0 0 -94.456 PRESSURE: 2381400 -11623.6 -357.24 284.862 -357.24 -11912 207.639 280.747 217.347 -13054.5 GPRESSURE: 2381400 590.761 -341.057 254.434 -122.617 586.377 227.374 179.968 368.214 -1169.75 PRESSAVG: 2381400 534.584 -117.023 60.2298 -117.023 300.01 84.3202 56.1159 91.5256 -807.275 GPRESSAVG: 2381400 535.404 -111.59 56.1349 -117.487 310.484 77.8866 53.4217 110.235 -817.055 ENERGY: 2381400 6509.5036 12251.7924 5100.1585 236.8556 -113336.8794 1219.6602 0.5885 0.0000 35116.1492 -52902.1714 307.6659 -88018.3206 -52726.7242 309.2788 -12196.6924 2.4621 456177.5049 9.1063 9.6113 SMD 2381500 -25.6829 -2.15004 -17.4011 0 0 -71.9749 PRESSURE: 2381500 -11187.6 131.869 -233.752 131.869 -12005.9 563.938 -239.778 582.071 -12719 GPRESSURE: 2381500 767.74 184.117 -205.863 217.297 657.504 342.082 -108.002 320.611 -666.084 PRESSAVG: 2381500 527.852 17.6149 7.33088 17.6149 330.202 133.671 11.5817 144.654 -869.782 GPRESSAVG: 2381500 527.628 12.8598 12.4168 13.3168 327.191 132.246 8.17316 136.628 -863.826 ENERGY: 2381500 6420.0353 12324.6100 5080.5477 230.0727 -113246.8221 1135.2584 1.3389 0.0000 35134.0930 -52920.8660 307.8231 -88054.9590 -52740.2741 309.0895 -11970.7943 253.0531 457008.9289 -3.9095 -3.0023 SMD 2381600 -25.5236 -2.0985 -18.0158 0 0 -29.3365 PRESSURE: 2381600 -11065.4 -117.893 -94.672 -117.893 -12032.1 210.795 -88.2007 221.077 -12980.1 GPRESSURE: 2381600 963.716 -42.5648 36.4667 -74.3812 649.413 -52.6668 -308.165 138.894 -947.363 PRESSAVG: 2381600 635.412 -8.88221 87.5205 -8.88221 348.124 163.333 88.328 176.354 -1000.6 GPRESSAVG: 2381600 627.277 -3.7058 92.4057 -8.97155 348.888 164.573 83.8437 177.193 -996.955 ENERGY: 2381600 6362.9583 12368.8867 5044.0541 234.3793 -113616.7617 1355.3820 1.7855 0.0000 35250.9252 -52998.3908 308.8467 -88249.3159 -52805.6274 309.3664 -12025.8702 221.9222 456323.1369 -5.6866 -6.9302 SMD 2381700 -25.4409 -2.48269 -17.9075 0 0 -36.9291 PRESSURE: 2381700 -11759.1 6.7321 -124.796 6.7321 -12263.9 400.38 -104.654 403.688 -13418.8 GPRESSURE: 2381700 375.431 -28.29 -110.765 -43.694 222.586 81.2336 -127.914 378.915 -1364.95 PRESSAVG: 2381700 661.931 -5.89245 101.598 -5.89245 338.565 -29.0006 114.942 -20.0079 -1014.9 GPRESSAVG: 2381700 676.958 -6.31674 93.7784 0.572185 346.984 -32.1831 119.739 -24.9273 -1025.73 ENERGY: 2381700 6418.1033 12340.3261 5041.7234 250.0717 -113375.4025 1138.2612 1.4542 0.0000 35184.7686 -53000.6940 308.2671 -88185.4626 -52819.2442 309.0952 -12480.5998 -255.6444 456572.3713 -4.8015 -0.5970 SMD 2381800 -25.6727 -2.64233 -17.5221 0 0 -63.7714 PRESSURE: 2381800 -11814.2 231.643 -67.3626 231.643 -11927.6 -7.24894 -41.8092 -7.23233 -13455.3 GPRESSURE: 2381800 387.997 0.547844 -172.735 -112.185 171.299 321.377 301.493 65.6352 -1515.87 PRESSAVG: 2381800 619.681 -11.1078 44.478 -11.1078 377.76 73.0485 64.6433 74.5051 -1010.71 GPRESSAVG: 2381800 613.439 -19.0925 52.7402 -4.1869 370.568 85.974 71.2313 60.1572 -1009.37 ENERGY: 2381800 6417.2594 12388.3814 5085.9951 256.6002 -113200.6622 1004.0771 1.4603 0.0000 35027.3521 -53019.5368 306.8879 -88046.8889 -52831.4012 308.2989 -12399.0539 -318.8575 456950.6421 -4.4231 -8.4537 SMD 2381900 -25.6882 -2.60689 -17.2305 0 0 -84.1033 PRESSURE: 2381900 -11658.9 350.063 -49.4625 350.063 -11568.3 111.326 -19.0071 102.709 -13406.2 GPRESSURE: 2381900 716.467 8.1363 19.9006 27.6218 560.99 68.3402 -25.4988 94.6993 -1337.15 PRESSAVG: 2381900 667.728 56.3364 104.732 56.3364 391.316 73.1734 132.698 67.2429 -1027.41 GPRESSAVG: 2381900 664.355 59.9004 97.7694 44.6928 389.483 59.0719 129.591 80.4462 -1015.63 ENERGY: 2381900 6481.7795 12252.1997 5071.9063 263.3741 -113414.9263 1203.1331 1.7484 0.0000 34979.9931 -53160.7921 306.4729 -88140.7853 -52976.1267 307.9360 -12211.1465 -19.8986 456297.8681 10.5460 12.7374 SMD 2382000 -25.4437 -2.51888 -17.1066 0 0 -92.7841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2382000 -11295.3 510.053 148.592 510.053 -11629.3 -146.91 173.74 -158.961 -13430.6 GPRESSURE: 2382000 653.613 255.095 107.421 218.427 403.017 -177.737 214.953 86.2805 -1496.57 PRESSAVG: 2382000 581.673 175.844 -9.82824 175.844 520.754 58.9814 17.0452 48.0702 -1093.03 GPRESSAVG: 2382000 578.587 168.78 -1.20245 174.865 521.152 69.086 12.4041 49.1394 -1098.49 TIMING: 2382000 CPU: 55414.3, 0.0231669/step Wall: 55414.3, 0.0231669/step, 23.2827 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2382000 6399.7826 12403.1093 5107.6233 243.8456 -113302.4919 1105.0732 1.5311 0.0000 35022.4107 -53019.1161 306.8446 -88041.5268 -52835.9667 307.6855 -12118.3843 -146.6449 456006.0521 3.1335 0.4153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2382000 WRITING COORDINATES TO DCD FILE AT STEP 2382000 WRITING COORDINATES TO RESTART FILE AT STEP 2382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2382000 FINISHED WRITING RESTART VELOCITIES SMD 2382100 -25.8409 -2.22248 -17.4951 0 0 -65.8622 PRESSURE: 2382100 -10947.7 352.901 231.124 352.901 -11317.4 121.611 255.065 108.591 -12936.2 GPRESSURE: 2382100 843.834 426.403 195.053 124.178 877.728 133.619 104.171 149.916 -752.662 PRESSAVG: 2382100 619.364 139.114 111.492 139.114 495.464 90.2867 132.805 80.1756 -1048.38 GPRESSAVG: 2382100 629.496 147.793 108.142 142.25 498.673 84.2486 128.327 86.1375 -1052.39 ENERGY: 2382100 6397.1390 12384.8582 5097.4172 248.3803 -113603.9779 1321.0662 0.9213 0.0000 35218.1167 -52936.0790 308.5592 -88154.1957 -52753.9924 309.3907 -11733.7298 322.9667 456128.8375 22.1487 25.2609 SMD 2382200 -25.9947 -2.43839 -17.5131 0 0 -64.6814 PRESSURE: 2382200 -11305.2 -91.061 -173.985 -91.061 -11802.3 -70.3526 -145.772 -82.846 -13413.7 GPRESSURE: 2382200 736.673 5.58321 -87.7503 -28.3562 404.443 -60.9638 -18.0082 104.799 -1044.37 PRESSAVG: 2382200 612.756 150.635 28.4667 150.635 380.797 90.7823 53.3273 77.9626 -1099.44 GPRESSAVG: 2382200 615.118 156.612 22.0264 158.834 378.106 97.2637 61.6174 68.539 -1087.35 ENERGY: 2382200 6385.6104 12259.3357 5089.8363 259.0617 -113550.1441 1313.0524 1.3844 0.0000 35227.8604 -53014.0028 308.6446 -88241.8633 -52827.4671 308.6861 -12173.7395 32.2484 456791.6393 -35.2958 -31.3748 SMD 2382300 -25.8996 -2.74729 -17.5514 0 0 -62.088 PRESSURE: 2382300 -11892.1 24.024 310.243 24.024 -11624.6 221.151 317.51 209.29 -12993.7 GPRESSURE: 2382300 523.851 243.711 199.638 270.464 505.87 218.045 492.978 38.6329 -781.177 PRESSAVG: 2382300 683.413 30.7741 151.779 30.7741 367.61 51.3935 169.03 38.4365 -1110.6 GPRESSAVG: 2382300 692.663 27.7868 158.78 20.918 367.819 52.5989 170.94 39.9482 -1112.49 ENERGY: 2382300 6421.7919 12298.2273 5045.3313 252.5043 -113604.4186 1312.1336 0.9743 0.0000 35395.6264 -52877.8294 310.1145 -88273.4559 -52692.4620 309.8747 -12170.1406 82.8477 455816.7099 -19.8594 -17.3374 SMD 2382400 -25.7897 -2.60164 -17.5928 0 0 -59.2813 PRESSURE: 2382400 -11740.2 -320.801 34.562 -320.801 -12706.8 -516.234 40.7323 -527.158 -13675.1 GPRESSURE: 2382400 475.49 94.4378 -19.2755 -71.0914 -124.494 -162.482 225.602 -212.643 -1260.29 PRESSAVG: 2382400 729.664 49.0957 -3.69214 49.0957 329.405 -31.398 4.66557 -40.3832 -1114.49 GPRESSAVG: 2382400 722.881 44.4174 -7.16473 49.5195 335.868 -36.0715 3.49408 -34.3019 -1121.7 ENERGY: 2382400 6345.8381 12474.8380 5081.3234 256.0041 -113756.4052 1377.2117 0.8561 0.0000 35307.2756 -52913.0582 309.3404 -88220.3338 -52721.3921 310.4099 -12707.3549 -303.0994 456017.8619 -18.4729 -20.9832 SMD 2382500 -25.7257 -2.79582 -17.4991 0 0 -65.8575 PRESSURE: 2382500 -11990.1 -244.698 -17.7434 -244.698 -12108.3 24.4567 -11.9419 19.6697 -13782.2 GPRESSURE: 2382500 616.281 -267.42 53.0561 -176.728 265.553 24.8545 196.645 85.1667 -1196.84 PRESSAVG: 2382500 762.924 32.437 -64.779 32.437 385.66 21.9694 -59.7948 14.6251 -1119.21 GPRESSAVG: 2382500 757.764 30.5641 -70.5381 33.8814 387.329 23.3355 -56.3384 11.7059 -1119.01 ENERGY: 2382500 6352.0810 12368.1276 5038.3931 255.6030 -113338.9671 956.6902 1.1913 0.0000 35367.6334 -52999.2475 309.8692 -88366.8809 -52807.1530 309.7711 -12626.8762 -105.0015 456850.8909 9.7911 8.6956 SMD 2382600 -25.5241 -3.1197 -18.0108 0 0 -30.3765 PRESSURE: 2382600 -11907.8 -22.3217 36.6679 -22.3217 -12045.2 56.055 31.8697 43.8901 -13511.5 GPRESSURE: 2382600 399.201 -39.9883 243.54 -104.089 301.094 218.44 153.347 27.7293 -1396.33 PRESSAVG: 2382600 693.844 34.4423 47.4348 34.4423 275.845 -11.3114 43.4105 -19.9637 -1003.7 GPRESSAVG: 2382600 692.861 39.1057 60.3275 31.9051 268.247 -7.77493 37.8123 -22.2279 -997.185 ENERGY: 2382600 6395.8989 12249.7171 5073.7519 251.9043 -113482.4055 1349.2165 1.3451 0.0000 35147.7336 -53012.8381 307.9426 -88160.5717 -52827.2603 309.6672 -12488.1663 -232.0113 455675.8111 -11.3361 -12.0259 SMD 2382700 -25.621 -2.925 -18.3659 0 0 -5.77583 PRESSURE: 2382700 -11495.7 13.4916 172.406 13.4916 -12006.3 189.055 175.345 175.611 -12622.5 GPRESSURE: 2382700 737.314 -86.1777 1.88806 -190.513 449.73 236.18 94.6924 35.6222 -784.635 PRESSAVG: 2382700 553.222 116.871 28.5106 116.871 381.086 92.1502 27.7261 78.7312 -912.531 GPRESSAVG: 2382700 552.066 99.4474 24.748 117.853 388.255 89.6029 22.5989 88.2757 -923.87 ENERGY: 2382700 6412.7116 12332.1519 5036.3736 241.2223 -113237.1972 1073.6478 1.9091 0.0000 35084.2716 -53054.9092 307.3866 -88139.1809 -52877.8835 309.1038 -12041.4970 134.1364 455825.2973 7.2591 5.4835 SMD 2382800 -25.7159 -2.72891 -17.98 0 0 -32.6544 PRESSURE: 2382800 -11614.6 135.984 52.7253 135.984 -11701.7 82.0247 56.6631 74.3275 -12775.4 GPRESSURE: 2382800 752.847 -3.54269 60.7369 47.3742 433.131 -36.7078 -25.0344 -43.1528 -724.837 PRESSAVG: 2382800 574.346 3.61284 118.605 3.61284 346.947 71.5952 121.88 62.3109 -1017.17 GPRESSAVG: 2382800 570.722 12.5929 113.349 11.0082 343.587 73.2243 134.377 56.8759 -1011.65 ENERGY: 2382800 6360.0654 12498.8241 5051.3465 235.5239 -113406.5147 1155.4327 1.5897 0.0000 35039.1104 -53064.6220 306.9909 -88103.7324 -52882.2915 309.1817 -12030.5576 153.7138 455979.0711 -31.9579 -32.4479 SMD 2382900 -26.0628 -2.45118 -17.4549 0 0 -69.2091 PRESSURE: 2382900 -11787.9 624.595 505.598 624.595 -11771.2 -126.513 534.696 -135.759 -12705.7 GPRESSURE: 2382900 671.027 496.974 297.376 481.727 235.395 -15.8802 337.506 -176.799 -593.86 PRESSAVG: 2382900 587.935 116.716 106.453 116.716 375.413 48.8488 120.69 41.7414 -995.832 GPRESSAVG: 2382900 586.643 115.373 101.698 110.34 368.892 52.453 122.193 44.4398 -987.251 ENERGY: 2382900 6374.3246 12340.4257 5019.2770 235.8486 -113699.0124 1304.2201 2.2789 0.0000 35263.7327 -53158.9047 308.9589 -88422.6374 -52971.2348 308.5280 -12088.2412 104.1875 455750.4322 -10.8280 -10.5720 SMD 2383000 -25.5578 -2.50131 -17.5014 0 0 -66.047 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2383000 -11259.6 278.421 531.563 278.421 -11953 185.57 539.611 166.167 -12519.8 GPRESSURE: 2383000 856.633 74.537 441.89 175.186 347.372 -29.4282 304.965 40.2127 -511.579 PRESSAVG: 2383000 587.135 54.1641 130.645 54.1641 420.876 -9.31487 141.215 -19.8931 -1040.01 GPRESSAVG: 2383000 589.999 52.4618 133.079 54.9047 415.038 -7.6086 135.358 -27.6042 -1045.63 TIMING: 2383000 CPU: 55437.5, 0.023198/step Wall: 55437.5, 0.023198/step, 23.3075 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2383000 6317.5162 12305.3928 4987.9392 245.4266 -113458.5625 1205.2074 3.2667 0.0000 35260.6906 -53133.1230 308.9322 -88393.8136 -52943.5411 308.2600 -11910.7972 230.8087 455329.7239 -10.6676 -13.5301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2383000 WRITING COORDINATES TO DCD FILE AT STEP 2383000 WRITING COORDINATES TO RESTART FILE AT STEP 2383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2383000 FINISHED WRITING RESTART VELOCITIES SMD 2383100 -25.2422 -2.58512 -17.2238 0 0 -85.4065 PRESSURE: 2383100 -11362.5 -224.28 204.542 -224.28 -12463.5 -129.889 202.08 -140.7 -13156.4 GPRESSURE: 2383100 696.798 -58.6919 285.458 -74.2093 30.9954 -48.9271 68.7458 -130.803 -1153.24 PRESSAVG: 2383100 684.105 105.243 202.296 105.243 307.951 65.6391 204.513 50.992 -935.998 GPRESSAVG: 2383100 682.71 105.797 200.962 110.453 317.636 58.1938 207.311 56.9696 -936.552 ENERGY: 2383100 6366.7025 12253.8058 5064.8915 256.6089 -113437.9118 1080.8894 1.1586 0.0000 35313.1959 -53100.6593 309.3923 -88413.8551 -52914.7594 308.5893 -12327.4652 -141.8156 456520.9963 18.6861 21.2646 SMD 2383200 -25.5937 -2.4845 -17.2419 0 0 -84.2123 PRESSURE: 2383200 -10322.4 116.034 154.452 116.034 -11676.4 321.758 149.577 315.105 -12660 GPRESSURE: 2383200 1421.37 128.21 148.843 24.4479 644.075 233.079 370.425 159.443 -539.557 PRESSAVG: 2383200 722.756 -10.6808 140.62 -10.6808 188.737 15.1421 137.37 5.06597 -925.534 GPRESSAVG: 2383200 727.181 -11.658 149.622 -6.25286 190.195 18.411 138.522 1.74041 -920.703 ENERGY: 2383200 6254.5885 12281.0608 4988.7216 230.4401 -113657.2616 1307.9979 0.6518 0.0000 35476.1130 -53117.6878 310.8196 -88593.8008 -52926.5510 309.9418 -11552.9279 508.6297 455496.6570 -4.6803 -1.1089 SMD 2383300 -26.0226 -2.32015 -17.2054 0 0 -86.8228 PRESSURE: 2383300 -11793.5 21.0378 500.051 21.0378 -12188.9 -80.523 513.004 -95.8178 -13420.2 GPRESSURE: 2383300 501.933 -148 515.058 -108.044 25.9468 26.0718 596.397 -80.885 -1475.91 PRESSAVG: 2383300 692.511 39.3258 65.3484 39.3258 297.902 -9.23113 63.8313 -16.7135 -1016.09 GPRESSAVG: 2383300 684.797 43.0858 57.0856 33.0043 290.763 -7.8746 56.0048 -23.153 -1015.59 ENERGY: 2383300 6392.4318 12179.3281 5057.2026 248.6156 -113534.6465 1249.4056 0.9977 0.0000 35293.0415 -53113.6237 309.2157 -88406.6652 -52929.7165 308.8934 -12467.5424 -316.0099 455566.4359 -8.5601 -13.3427 SMD 2383400 -25.8109 -2.75651 -16.9709 0 0 -103.183 PRESSURE: 2383400 -11385 -460.717 81.3128 -460.717 -12058.3 44.5108 70.8767 46.2941 -12733.4 GPRESSURE: 2383400 786.708 -258.822 103.37 -415.45 58.0693 -80.402 144.665 7.66512 -909.081 PRESSAVG: 2383400 814.196 -23.0451 101.499 -23.0451 280.649 12.1493 95.2937 9.7705 -1147.79 GPRESSAVG: 2383400 815.044 -25.8808 108.77 -23.4044 276.895 14.4222 92.4137 17.7854 -1152.28 ENERGY: 2383400 6334.2449 12228.8793 5057.9184 245.7184 -113346.1867 1036.5508 1.7198 0.0000 35285.5198 -53155.6352 309.1498 -88441.1551 -52969.2543 309.2450 -12058.9066 -21.4346 454570.0311 -17.6493 -20.1134 SMD 2383500 -25.8783 -2.54202 -17.2366 0 0 -84.7952 PRESSURE: 2383500 -10945.6 82.6031 -95.8333 82.6031 -11904.2 -101.593 -110.823 -94.9443 -13014.1 GPRESSURE: 2383500 875.484 271.275 -46.7521 93.9073 112.059 16.6472 -74.976 20.5053 -1210.66 PRESSAVG: 2383500 818.923 -111.71 114.897 -111.71 239.685 -9.28862 104.503 -4.76113 -1035.14 GPRESSAVG: 2383500 823.509 -105.739 106.755 -117.684 252.441 -3.70509 108.016 -8.70878 -1041.97 ENERGY: 2383500 6428.4183 12174.2516 5017.9429 228.9926 -113379.0153 1299.6214 1.4499 0.0000 35068.7312 -53159.6074 307.2504 -88228.3386 -52977.2312 309.2847 -11954.6012 -74.3734 455442.8861 7.8222 11.3251 SMD 2383600 -26.1381 -2.70562 -17.4152 0 0 -72.4557 PRESSURE: 2383600 -10959.5 -139.598 323.264 -139.598 -12428.3 90.3193 334.469 85.3322 -13561 GPRESSURE: 2383600 782.218 -8.28326 307.932 16.597 41.9049 232.614 249.507 186.291 -1322.71 PRESSAVG: 2383600 881.031 -98.1811 118.854 -98.1811 207.455 -27.0002 117.394 -27.6339 -1098.3 GPRESSAVG: 2383600 879.235 -96.5072 120.54 -98.0738 206.444 -34.0403 109.929 -19.6435 -1083.58 ENERGY: 2383600 6408.9490 12195.7134 5062.1717 247.9514 -113142.9342 1015.4668 2.2518 0.0000 34991.4807 -53218.9494 306.5736 -88210.4301 -53037.1871 307.5560 -12316.2689 -166.1966 455608.1918 -3.2700 0.7003 SMD 2383700 -25.9403 -2.99157 -17.7335 0 0 -50.4086 PRESSURE: 2383700 -10503.9 -414.562 53.5853 -414.562 -11332.7 -284.791 43.6828 -288.924 -12773.1 GPRESSURE: 2383700 1611.24 -151.3 6.94205 -213.936 970.382 13.5698 73.0811 -51.9736 -575.253 PRESSAVG: 2383700 962.689 -151.087 116.299 -151.087 311.805 -135.508 115.745 -136.591 -1258.74 GPRESSAVG: 2383700 962.114 -150.319 125.494 -145.208 301.998 -138.655 124.577 -136.625 -1263.9 ENERGY: 2383700 6381.5240 12206.8231 5017.1211 260.3082 -113487.3812 1365.2618 1.1521 0.0000 35190.4890 -53064.7020 308.3172 -88255.1910 -52879.7858 308.5081 -11536.5732 668.7887 454310.7002 5.2512 0.0711 SMD 2383800 -26.0988 -3.23963 -17.8388 0 0 -43.1575 PRESSURE: 2383800 -11505.7 -145.935 162.865 -145.935 -12271.5 -177.383 158.228 -183.228 -13268.7 GPRESSURE: 2383800 426.175 -49.5014 181.627 -168.689 -21.119 -64.6384 36.8184 -62.4075 -1167.33 PRESSAVG: 2383800 839.505 -127.614 95.4971 -127.614 207.878 -90.2894 91.9918 -96.5191 -1063.48 GPRESSAVG: 2383800 841.171 -134.02 98.0958 -126.516 210.454 -88.0725 92.1219 -99.5451 -1070.98 ENERGY: 2383800 6398.2972 12275.0127 5005.1501 245.5586 -113292.2135 1015.8711 0.1864 0.0000 35252.3667 -53099.7706 308.8593 -88352.1373 -52917.4287 309.0939 -12348.6234 -254.0916 455513.0400 -5.3641 -6.4506 SMD 2383900 -26.2864 -3.16659 -17.8767 0 0 -40.5963 PRESSURE: 2383900 -11517.5 231.394 296.475 231.394 -12103.9 -179.135 292.425 -173.665 -13075.9 GPRESSURE: 2383900 628.508 20.658 181.512 119.918 250.392 -218.25 192.356 -179.528 -916.756 PRESSAVG: 2383900 783.305 -99.7442 215.197 -99.7442 272.153 -104.379 203.05 -101.364 -1056.7 GPRESSAVG: 2383900 794.217 -94.8243 208.388 -100.489 277.111 -104.227 193.63 -100.573 -1052.07 ENERGY: 2383900 6302.8483 12202.8332 5002.2666 249.4784 -113250.4129 1142.9005 0.5359 0.0000 35234.8635 -53114.6866 308.7060 -88349.5501 -52925.4305 309.3234 -12232.4379 -12.6188 456012.0680 -0.4133 6.4189 SMD 2384000 -25.9284 -2.98876 -17.7598 0 0 -48.7872 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2384000 -11454.1 -81.542 108.313 -81.542 -11933.6 -281.468 101.849 -276.004 -13345.6 GPRESSURE: 2384000 766.732 -34.7286 158.158 -143.643 236.367 -237.163 69.7382 57.2282 -1247.19 PRESSAVG: 2384000 797.788 39.1813 144.717 39.1813 310.025 -97.9765 144.006 -93.2376 -1001.5 GPRESSAVG: 2384000 792.295 36.5401 145.296 33.162 312.664 -96.1653 147.649 -110.923 -1003.08 TIMING: 2384000 CPU: 55460.6, 0.0231559/step Wall: 55460.6, 0.0231559/step, 23.2588 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2384000 6443.0035 12222.7930 5016.1332 239.9392 -113466.8644 1271.9157 0.5746 0.0000 35217.4059 -53055.0994 308.5530 -88272.5053 -52864.1523 308.6865 -12244.4541 -81.3641 456003.3733 35.4375 33.9588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2384000 WRITING COORDINATES TO DCD FILE AT STEP 2384000 WRITING COORDINATES TO RESTART FILE AT STEP 2384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2384000 FINISHED WRITING RESTART VELOCITIES SMD 2384100 -25.7793 -2.61244 -17.2662 0 0 -83.1551 PRESSURE: 2384100 -11530.8 -15.4606 271.843 -15.4606 -11773.4 77.4401 266.083 83.3543 -13684.4 GPRESSURE: 2384100 736.721 164.925 136.969 34.1053 232.059 16.2408 88.0677 202.688 -1648.27 PRESSAVG: 2384100 816.972 -19.5897 228.293 -19.5897 273.894 -35.2899 222.501 -25.6956 -1127.84 GPRESSAVG: 2384100 816.739 -17.0869 230.396 -14.2588 264.032 -41.9004 216.482 -6.44784 -1128.69 ENERGY: 2384100 6410.0495 12208.7922 5062.9107 249.5813 -113491.2601 1260.1482 0.5777 0.0000 35279.2814 -53019.9190 309.0951 -88299.2004 -52833.9243 308.8828 -12329.5360 -226.4982 454922.3910 -12.3261 -15.9744 SMD 2384200 -25.7823 -1.8273 -17.0845 0 0 -95.8443 PRESSURE: 2384200 -11125.6 -331.326 -138.902 -331.326 -11922.8 12.7589 -116.676 9.14787 -13259.6 GPRESSURE: 2384200 1045.33 61.2312 -322.701 -160.461 89.7029 -132.205 -230.716 5.07247 -1308.41 PRESSAVG: 2384200 833.221 -3.9491 86.2044 -3.9491 333.979 57.0671 95.2465 58.1069 -1139.29 GPRESSAVG: 2384200 828.92 -4.2013 78.0992 -0.697939 338.821 55.7404 117.32 65.1969 -1135.72 ENERGY: 2384200 6323.8136 12316.2833 5101.4234 239.9195 -113429.5558 1145.5886 0.5853 0.0000 35268.5697 -53033.3723 309.0013 -88301.9420 -52842.5994 309.4579 -12102.6660 -57.7937 454908.7602 9.3044 10.6730 LDB: ============= START OF LOAD BALANCING ============== 55509.7 LDB: ============== END OF LOAD BALANCING =============== 55509.7 SMD 2384300 -24.9376 -1.78025 -17.4246 0 0 -72.2839 PRESSURE: 2384300 -11202.8 -70.6408 289.086 -70.6408 -11983.5 118.75 296.297 127.371 -13596.3 GPRESSURE: 2384300 740.467 53.9771 217.05 74.8425 197.614 -189.893 80.9367 -68.6687 -1113.5 PRESSAVG: 2384300 770.084 -75.5504 75.1852 -75.5504 365.693 -1.53986 87.5388 3.94798 -1104.61 GPRESSAVG: 2384300 773.367 -82.3456 71.0947 -81.7513 364.903 -0.825273 81.4414 -0.657536 -1095.58 ENERGY: 2384300 6371.1843 12261.8467 5032.1896 261.7638 -113398.3167 1150.3371 1.1710 0.0000 35260.8169 -53059.0072 308.9333 -88319.8242 -52878.7850 309.3431 -12260.8709 -58.4720 455593.1863 10.3878 14.2303 LDB: ============= START OF LOAD BALANCING ============== 55512 LDB: TIME 55512 LOAD: AVG 1.55053 MAX 1.60558 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26598 LDB: TIME 55512 LOAD: AVG 1.55053 MAX 1.60558 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26598 LDB: ============== END OF LOAD BALANCING =============== 55512 SMD 2384400 -24.7618 -1.86826 -17.9472 0 0 -36.0446 PRESSURE: 2384400 -11693.5 -251.799 174.687 -251.799 -12282.3 180.215 185.202 185.148 -13735.9 GPRESSURE: 2384400 498.56 -73.42 258.549 44.7936 321.216 186.038 181.196 262.954 -1109.59 PRESSAVG: 2384400 649.064 84.3794 154.784 84.3794 424.677 72.7886 163.667 78.5295 -1075.19 GPRESSAVG: 2384400 642.291 85.2309 163.819 91.5075 423.178 74.3672 149.352 77.0071 -1082.72 ENERGY: 2384400 6369.2871 12356.7367 5033.8531 253.9888 -113482.4097 1200.7639 1.7270 0.0000 35200.6867 -53065.3665 308.4065 -88266.0531 -52876.4140 308.7411 -12570.5683 -96.6050 455506.6573 -0.4824 -5.7512 SMD 2384500 -25.0522 -1.94658 -18.1117 0 0 -24.6873 PRESSURE: 2384500 -11243.8 -326.986 185.876 -326.986 -11810.4 -57.0313 195.746 -50.9413 -13338.5 GPRESSURE: 2384500 1072.94 -167.43 232.142 -131.265 557.44 93.1491 180.999 -47.0732 -773.319 PRESSAVG: 2384500 877.993 -84.895 149.552 -84.895 463.035 40.2221 157.749 49.1889 -1234.89 GPRESSAVG: 2384500 879.65 -85.153 150.06 -89.1442 459.959 49.1949 157.685 42.7501 -1231.94 ENERGY: 2384500 6391.8779 12235.4756 5113.1546 253.5397 -113765.4512 1395.5521 1.4098 0.0000 35242.0232 -53132.4183 308.7687 -88374.4415 -52942.6741 309.4951 -12130.9144 285.6885 454436.6459 35.3796 35.8895 SMD 2384600 -25.6606 -1.92277 -17.9282 0 0 -37.5046 PRESSURE: 2384600 -11170.5 6.3709 156.848 6.3709 -12489.6 -284.78 163.29 -283.589 -13876.5 GPRESSURE: 2384600 1052.91 -126.093 29.3668 77.0176 3.08113 -217.859 212.415 -149.795 -1507.57 PRESSAVG: 2384600 728.897 -123.684 106.499 -123.684 387.409 27.6492 112.291 32.9871 -1125.26 GPRESSAVG: 2384600 725.749 -131.101 104.815 -131.627 385.045 22.5652 116.675 33.117 -1131.73 ENERGY: 2384600 6337.4938 12331.9641 5096.1488 260.5456 -113480.3946 1085.0159 1.3981 0.0000 35280.2150 -53087.6133 309.1033 -88367.8284 -52898.9613 309.4080 -12512.2091 -150.5265 455361.7147 -2.9855 -6.9802 SMD 2384700 -25.8967 -2.39838 -17.7794 0 0 -47.9126 PRESSURE: 2384700 -11236.1 -267.545 2.01019 -267.545 -12029.7 259.431 4.47037 259.324 -13415.9 GPRESSURE: 2384700 841.505 -103.492 -17.6511 -46.0219 454.897 112.029 26.5607 61.8364 -1290.32 PRESSAVG: 2384700 813.197 23.0621 20.7554 23.0621 318.298 -42.5331 34.2685 -51.3854 -1155.85 GPRESSAVG: 2384700 819.218 37.6236 31.5841 37.1259 322.369 -49.1208 27.8241 -47.7006 -1155.47 ENERGY: 2384700 6355.0773 12331.8881 5078.6217 259.3351 -113547.7292 1222.3782 2.1217 0.0000 35135.8744 -53162.4327 307.8387 -88298.3071 -52982.4103 309.0021 -12227.2341 2.0272 455700.5291 -8.1184 -4.6284 SMD 2384800 -25.6415 -3.02211 -17.6589 0 0 -56.354 PRESSURE: 2384800 -11108.1 -2.65707 -97.702 -2.65707 -11881.6 -88.0346 -98.0146 -94.4781 -13218.5 GPRESSURE: 2384800 663.575 88.4158 -213.404 8.33501 228.758 -98.8715 -12.7718 -13.4732 -1224.02 PRESSAVG: 2384800 783.698 -34.4629 196.341 -34.4629 324.605 24.8394 199.947 22.771 -1091.16 GPRESSAVG: 2384800 782.532 -41.1068 189.365 -40.4199 330.285 27.4248 205.917 12.747 -1095.39 ENERGY: 2384800 6406.0592 12275.1828 5077.2740 255.6756 -113677.0341 1322.4037 3.0465 0.0000 35158.4121 -53178.9802 308.0361 -88337.3923 -52995.1092 308.7977 -12069.3639 -110.5617 455921.4264 5.7142 5.8087 SMD 2384900 -26.1023 -3.24354 -17.2716 0 0 -83.3343 PRESSURE: 2384900 -10705.7 -455.218 590.849 -455.218 -11040.7 140.173 580.637 140.498 -12888.3 GPRESSURE: 2384900 1298.22 -399.589 385.245 -151.958 1054.33 113.776 163.981 37.5473 -743.272 PRESSAVG: 2384900 778.501 -90.825 190.733 -90.825 500.51 36.109 184.564 35.4 -1222.11 GPRESSAVG: 2384900 782.62 -86.1762 180.212 -97.7719 490.472 41.3804 191.397 47.5042 -1214.79 ENERGY: 2384900 6328.2083 12358.1435 5086.8757 268.8063 -113961.5342 1511.8014 4.1490 0.0000 35245.4073 -53158.1427 308.7983 -88403.5501 -52978.1355 309.1746 -11544.9100 536.4271 454522.0559 18.9671 19.4327 SMD 2385000 -26.1932 -3.09878 -17.1604 0 0 -91.1284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2385000 -11609.3 -4.77757 262.861 -4.77757 -12074 59.5109 254.921 48.5047 -13931 GPRESSURE: 2385000 778.595 -132.872 126.268 -33.11 415.488 -28.538 -49.234 -19.4756 -1363.3 PRESSAVG: 2385000 701.736 -115.032 88.701 -115.032 432.041 128.906 99.0549 119.568 -1162.72 GPRESSAVG: 2385000 705.336 -115.721 100.67 -110.644 439.135 128.419 98.6799 104.099 -1165.57 TIMING: 2385000 CPU: 55483.9, 0.0232731/step Wall: 55483.9, 0.0232731/step, 23.3701 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2385000 6415.4861 12293.0348 5075.8033 240.6948 -113548.0125 1069.0093 3.8239 0.0000 35167.9306 -53282.2296 308.1195 -88450.1602 -53102.3803 308.3928 -12538.0684 -56.4040 453867.7711 -9.6478 -7.0323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2385000 WRITING COORDINATES TO DCD FILE AT STEP 2385000 WRITING COORDINATES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART VELOCITIES SMD 2385100 -25.2999 -3.24021 -17.0885 0 0 -96.1932 PRESSURE: 2385100 -11325.5 21.4928 183.555 21.4928 -12044.4 -191.08 176.668 -206.424 -13558 GPRESSURE: 2385100 983.283 58.6376 191.059 20.9995 641.63 -191.849 24.8789 -32.7437 -783.902 PRESSAVG: 2385100 730.918 31.3924 8.03571 31.3924 406.973 38.1277 -1.00639 27.0187 -1145.25 GPRESSAVG: 2385100 722.617 21.1341 5.86596 34.0459 404.595 34.8063 -11.9936 41.0111 -1146.77 ENERGY: 2385100 6369.8434 12384.7362 5045.1117 248.7360 -113739.7936 1283.0315 2.2263 0.0000 35068.6187 -53337.4899 307.2494 -88406.1086 -53152.6930 307.7355 -12309.2902 280.3372 454116.0058 -2.4512 -6.5187 SMD 2385200 -24.9363 -3.053 -17.1368 0 0 -92.9089 PRESSURE: 2385200 -11233.1 -343.056 -16.935 -343.056 -12274.3 -219.117 -18.4946 -230.937 -13245.6 GPRESSURE: 2385200 1095.48 -247.366 -205.291 -435.808 331.395 -85.0967 21.9535 -73.3095 -798.743 PRESSAVG: 2385200 847.079 -9.75162 165.517 -9.75162 300.873 37.1134 160.461 22.8005 -1017.21 GPRESSAVG: 2385200 842.816 -12.3118 162.984 -14.343 297.441 28.6599 168.763 28.3705 -1015.07 ENERGY: 2385200 6351.8594 12255.4419 4985.5787 243.8424 -113726.2607 1382.4472 2.4542 0.0000 35237.4314 -53267.2055 308.7285 -88504.6369 -53079.2668 308.4007 -12251.0281 209.3768 455190.1370 43.5797 41.7285 SMD 2385300 -25.2934 -2.80496 -16.9065 0 0 -108.978 PRESSURE: 2385300 -11361.7 164.514 332.695 164.514 -12321.5 7.21999 330.593 -5.5113 -13565.1 GPRESSURE: 2385300 798.135 255.764 120.816 180.465 101.048 205.495 170.513 88.6719 -1338.82 PRESSAVG: 2385300 776.88 11.438 66.5028 11.438 207.765 32.5262 63.9735 21.1674 -1069.72 GPRESSAVG: 2385300 785.497 11.2262 69.4224 21.0795 204.719 42.1427 66.1009 18.3493 -1073.99 ENERGY: 2385300 6424.7291 12350.3099 5054.2288 256.7541 -113238.6174 990.5678 2.5788 0.0000 34914.8769 -53244.5719 305.9024 -88159.4488 -53063.1243 308.2798 -12416.1266 -146.5448 455906.7917 -28.3591 -27.9256 SMD 2385400 -26.026 -2.45444 -17.0071 0 0 -102.055 PRESSURE: 2385400 -11130.5 59.8057 116.183 59.8057 -11308.2 36.2378 110.313 21.228 -12602.8 GPRESSURE: 2385400 963.967 -117.279 19.6091 -34.1391 657.375 211.432 226.607 208.757 -790.494 PRESSAVG: 2385400 821.919 55.6515 149.709 55.6515 240.067 52.3373 148.112 35.8627 -1075.96 GPRESSAVG: 2385400 820.468 67.3447 142.661 47.7331 243.462 47.408 145.665 31.3574 -1074.52 ENERGY: 2385400 6363.9023 12230.2105 5063.7994 249.3203 -113835.9576 1356.8747 2.8536 0.0000 35296.6224 -53272.3744 309.2471 -88568.9967 -53089.3126 308.4605 -11680.4980 276.9493 455041.1689 -4.6569 -3.5287 SMD 2385500 -25.8897 -2.73563 -17.3133 0 0 -80.852 PRESSURE: 2385500 -11173.9 -152.55 97.9774 -152.55 -12038.5 -64.4526 99.9957 -72.4726 -13169.7 GPRESSURE: 2385500 936.933 -168.516 31.225 -248.52 58.5432 111.421 57.6685 68.0294 -1268.95 PRESSAVG: 2385500 909.656 45.2744 176.426 45.2744 245.31 -41.6438 189.437 -56.9365 -1115.3 GPRESSAVG: 2385500 905.37 32.4042 187.816 45.2395 247.11 -34.3415 185.889 -63.5102 -1113.34 ENERGY: 2385500 6416.2385 12242.4385 5046.6284 266.5172 -113925.9552 1274.2151 2.1550 0.0000 35497.9961 -53179.7664 311.0114 -88677.7625 -52990.6485 309.2513 -12127.3747 -91.1575 455182.3861 13.2221 13.0461 SMD 2385600 -25.6081 -2.85472 -17.3164 0 0 -80.7048 PRESSURE: 2385600 -11113.5 162.243 124.255 162.243 -11812.8 -120.529 119.936 -124.543 -13037.5 GPRESSURE: 2385600 1024.82 9.55358 17.8545 3.56358 107.922 -37.7431 -67.2132 112.987 -1434.1 PRESSAVG: 2385600 849.055 19.4995 133.728 19.4995 288.989 0.0219855 129.882 -3.61253 -1184.93 GPRESSAVG: 2385600 856.577 33.9322 126.755 25.491 286.108 -0.262247 124.318 -6.77084 -1183.78 ENERGY: 2385600 6344.7490 12349.0101 5040.0143 254.7605 -113797.4418 1288.3851 1.7982 0.0000 35407.8111 -53110.9136 310.2212 -88518.7247 -52928.3044 309.7100 -11987.9193 -100.4532 455887.8406 -15.6299 -13.6991 SMD 2385700 -25.7589 -2.3852 -16.9937 0 0 -103.195 PRESSURE: 2385700 -12293.5 721.654 -58.124 721.654 -12290.1 -82.1168 -72.5552 -92.3986 -13251 GPRESSURE: 2385700 203.588 265.14 77.1525 337.167 -76.5361 101.941 42.0144 11.2467 -1332.63 PRESSAVG: 2385700 791.881 11.7131 83.5021 11.7131 441.715 -84.7165 72.992 -93.7364 -1168.62 GPRESSAVG: 2385700 793.705 1.6504 83.167 14.2403 444.058 -94.7769 80.9814 -88.3848 -1173.18 ENERGY: 2385700 6336.1481 12257.1422 5124.4513 245.8041 -113705.4042 1300.6670 2.5475 0.0000 35292.8211 -53145.8230 309.2137 -88438.6441 -52956.2583 309.5275 -12611.5131 -401.8575 456000.7121 21.6581 21.5265 SMD 2385800 -25.6961 -1.79884 -16.9181 0 0 -108.516 PRESSURE: 2385800 -11830.6 415.753 313.201 415.753 -11664.3 -77.8418 304.592 -84.2035 -13785.7 GPRESSURE: 2385800 652.844 55.2323 311.103 125.7 351.431 -9.11332 68.7484 -20.2323 -1205.03 PRESSAVG: 2385800 671.483 158.105 233.165 158.105 474.908 -53.8753 228.047 -63.6033 -1151.93 GPRESSAVG: 2385800 665.644 159.61 237.275 151.989 480.391 -46.9899 229.822 -72.1164 -1141.92 ENERGY: 2385800 6462.2858 12318.0808 5097.7403 232.9516 -113636.6095 1251.5654 2.3127 0.0000 35086.9536 -53184.7192 307.4101 -88271.6728 -52996.4321 308.7506 -12426.8711 -66.9171 455647.9988 -1.8467 1.3711 SMD 2385900 -25.608 -1.37883 -17.23 0 0 -86.9153 PRESSURE: 2385900 -11523.6 339.669 162.83 339.669 -11805.5 46.254 167.28 42.1672 -13264.2 GPRESSURE: 2385900 755.286 132.849 77.5235 387.305 658.915 88.6272 288.39 173.941 -948.229 PRESSAVG: 2385900 621.893 104.093 134.843 104.093 462.046 56.69 130.435 54.9773 -1073.17 GPRESSAVG: 2385900 616.428 109.796 129.809 97.8656 466.303 58.931 129.866 58.7337 -1075.27 ENERGY: 2385900 6397.7447 12210.4504 5052.4398 257.2679 -113574.2263 1330.4870 1.7835 0.0000 35174.3255 -53149.7277 308.1756 -88324.0531 -52972.0324 308.8273 -12197.7547 155.3239 455443.6601 3.5906 2.4868 SMD 2386000 -25.8137 -2.14098 -17.662 0 0 -56.9736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2386000 -11071.4 16.2162 -29.0225 16.2162 -11178 -140.592 -41.4738 -147.954 -13199.7 GPRESSURE: 2386000 1138 5.50953 165.092 38.7003 1220.08 -11.7347 -7.96736 -27.3472 -720.775 PRESSAVG: 2386000 637.945 143.468 126.362 143.468 538.464 58.8023 121.049 55.0534 -1203.25 GPRESSAVG: 2386000 646.798 141.867 124.543 147.269 530.498 56.0564 124.981 60.3931 -1200.26 TIMING: 2386000 CPU: 55507.1, 0.0232078/step Wall: 55507.1, 0.0232078/step, 23.2981 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2386000 6323.5420 12359.4818 5040.8809 253.3659 -113884.1868 1438.9775 2.0742 0.0000 35308.0939 -53157.7705 309.3476 -88465.8644 -52972.8760 309.1730 -11816.3748 545.7691 454369.5704 -8.9478 -7.6551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2386000 WRITING COORDINATES TO DCD FILE AT STEP 2386000 WRITING COORDINATES TO RESTART FILE AT STEP 2386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2386000 FINISHED WRITING RESTART VELOCITIES SMD 2386100 -25.7815 -2.86394 -17.9519 0 0 -36.9015 PRESSURE: 2386100 -11467.4 -82.4871 -39.2769 -82.4871 -11501.9 -154.656 -53.5865 -160.653 -13393.3 GPRESSURE: 2386100 555.415 -39.7206 13.2839 89.5779 686.691 77.8781 -256.804 -118.037 -1194.73 PRESSAVG: 2386100 706.175 110.999 96.2223 110.999 513.789 -44.2772 83.3465 -54.7768 -1184.44 GPRESSAVG: 2386100 704.864 96.8665 105.64 113.317 516.828 -45.4492 70.6907 -53.0588 -1187.89 ENERGY: 2386100 6369.9875 12282.1403 5063.4495 254.6180 -113486.6389 1224.5621 1.7948 0.0000 35111.6816 -53178.4052 307.6267 -88290.0867 -52997.5801 308.6313 -12120.8469 15.7938 455852.7406 11.8429 11.2665 SMD 2386200 -26.2175 -2.91704 -18.2837 0 0 -13.9197 PRESSURE: 2386200 -11481.2 -182.654 -129.435 -182.654 -11574.6 74.8047 -129.85 72.3978 -13154.3 GPRESSURE: 2386200 481.803 -151.95 43.0245 15.4275 753.055 155.966 28.122 12.3392 -986.985 PRESSAVG: 2386200 720.089 57.1556 -4.95427 57.1556 530.438 4.48658 -9.04827 0.660168 -1161.96 GPRESSAVG: 2386200 716.705 71.4081 -19.2443 61.4011 523.69 7.2928 -0.0979113 0.539355 -1160.51 ENERGY: 2386200 6347.8953 12343.9338 5016.5390 265.1098 -113652.2621 1356.8344 1.8861 0.0000 35192.2018 -53127.8618 308.3322 -88320.0636 -52932.2916 309.3850 -12070.0632 82.6242 456272.4036 29.5222 26.6275 SMD 2386300 -26.2706 -2.74613 -18.0905 0 0 -27.4119 PRESSURE: 2386300 -11649.3 -82.0058 -180.531 -82.0058 -11954.3 83.2089 -180.528 85.0456 -13442.8 GPRESSURE: 2386300 693.863 38.4407 95.5843 124.826 605.72 43.2583 74.6764 26.5468 -1058.46 PRESSAVG: 2386300 593.301 91.3954 43.4882 91.3954 563.752 -9.54049 51.8221 -10.6184 -1174.05 GPRESSAVG: 2386300 590.484 94.0993 53.0345 84.1313 570.963 -9.88712 50.8653 -13.3528 -1180 ENERGY: 2386300 6462.7049 12144.1799 5046.0196 255.2866 -113722.7666 1489.4081 1.7463 0.0000 35150.2574 -53173.1638 307.9647 -88323.4212 -52995.1929 308.7267 -12348.7812 80.3732 456065.6820 -5.6664 -6.1859 SMD 2386400 -25.9089 -2.59303 -17.194 0 0 -89.7668 PRESSURE: 2386400 -11324.9 -280.545 -293.284 -280.545 -11495.2 -132.05 -303.336 -135.423 -13272.8 GPRESSURE: 2386400 777.492 -122.863 50.2979 -182.853 707.261 73.1634 -107.989 -21.9486 -994.829 PRESSAVG: 2386400 688.91 28.0549 -6.80351 28.0549 526.919 31.175 -11.5128 30.951 -1250.67 GPRESSAVG: 2386400 688 21.0141 -7.85068 33.2281 522.926 38.7993 -16.7378 13.4247 -1245.04 ENERGY: 2386400 6412.1974 12308.1879 5092.3078 246.3865 -113930.3591 1478.5110 2.3598 0.0000 35351.1208 -53039.2880 309.7245 -88390.4087 -52853.0845 309.1337 -12030.9870 163.3078 456369.1565 -11.6123 -11.3711 SMD 2386500 -25.6027 -2.007 -16.6437 0 0 -128.068 PRESSURE: 2386500 -11603.4 -158.089 -370.461 -158.089 -11870.1 -240.327 -364.492 -259.138 -13069.7 GPRESSURE: 2386500 872.891 -138.387 -223.81 -30.3546 304.095 21.4349 -164.238 83.1083 -976.762 PRESSAVG: 2386500 723.286 36.2426 6.1371 36.2426 408.979 -127.321 3.33604 -139.978 -1143.04 GPRESSAVG: 2386500 732.245 27.8476 15.3427 35.6926 403.397 -124.921 13.5901 -125.716 -1150.35 ENERGY: 2386500 6418.4591 12224.1107 5072.6671 277.9359 -113320.1206 1207.6590 4.0540 0.0000 35062.2415 -53052.9932 307.1936 -88115.2348 -52862.1551 309.1078 -12181.0626 66.7410 456113.1031 -3.5922 -4.9042 SMD 2386600 -25.7286 -1.41695 -16.6935 0 0 -124.68 PRESSURE: 2386600 -11521 -50.0236 78.0803 -50.0236 -11908.3 130.078 104.331 107.571 -13828 GPRESSURE: 2386600 965.067 70.1351 -151.09 1.06891 343.843 26.0842 -86.016 49.8488 -1603.84 PRESSAVG: 2386600 791.976 -4.99342 49.6809 -4.99342 398.315 -53.4084 56.7906 -72.4188 -1181.96 GPRESSAVG: 2386600 786.987 -5.11792 31.78 -4.50967 406.975 -68.2907 46.2443 -56.9912 -1175.68 ENERGY: 2386600 6321.2327 12291.4310 5070.4195 257.8874 -113646.6886 1249.1920 2.0356 0.0000 35385.4344 -53069.0558 310.0252 -88454.4902 -52873.4264 308.8161 -12419.0969 -98.3097 455865.1044 2.7770 6.0927 SMD 2386700 -25.7358 -1.56836 -16.8319 0 0 -115.134 PRESSURE: 2386700 -12016.5 -70.1964 29.1187 -70.1964 -11969.6 371.244 46.5884 353.605 -13009.3 GPRESSURE: 2386700 392.163 38.8282 121.863 -0.435672 61.5441 292.288 69.7129 141.618 -1270.65 PRESSAVG: 2386700 773.104 47.0152 -38.6915 47.0152 408.231 -70.7788 -21.1015 -89.5351 -1153.5 GPRESSAVG: 2386700 772.81 55.3201 -44.5899 48.6994 399.539 -68.2365 -2.56536 -97.3022 -1161.71 ENERGY: 2386700 6331.0958 12278.4144 5079.4967 264.1288 -113476.2090 1209.5434 2.2720 0.0000 35258.8663 -53052.3914 308.9163 -88311.2578 -52865.6491 309.2724 -12331.7858 -272.3152 456987.3484 9.2789 3.5465 SMD 2386800 -25.5526 -2.23845 -17.3676 0 0 -77.9862 PRESSURE: 2386800 -11165.3 -172.129 -193.598 -172.129 -11883.4 177.061 -182.611 167.169 -13501.5 GPRESSURE: 2386800 941.618 -104.176 -150.103 -37.6806 146.979 142.128 -15.1181 3.61023 -1410.19 PRESSAVG: 2386800 719.595 -9.47157 -33.9045 -9.47157 430.075 82.3292 -24.7759 72.4008 -1143.92 GPRESSAVG: 2386800 718.065 -11.9663 -10.8392 -10.7133 433.821 93.0026 -39.3307 55.9418 -1139.52 ENERGY: 2386800 6396.9840 12438.6233 5071.9767 250.2462 -113727.7000 1440.6242 1.1512 0.0000 35104.5718 -53023.5225 307.5644 -88128.0943 -52841.3247 309.0906 -12183.4051 -107.1976 455761.5872 1.9169 4.1226 SMD 2386900 -25.6523 -2.84554 -17.922 0 0 -39.5324 PRESSURE: 2386900 -11727.8 32.4981 196.808 32.4981 -11451.2 44.5106 207.893 40.4099 -12915.2 GPRESSURE: 2386900 815.749 45.1251 51.418 44.5768 622.958 68.9396 111.713 32.7149 -888.87 PRESSAVG: 2386900 771.228 112.442 142.801 112.442 323.625 20.6734 152.07 14.1474 -1128.71 GPRESSAVG: 2386900 773.941 116.261 131.406 102.702 322.408 17.2123 152.376 23.8415 -1121.86 ENERGY: 2386900 6445.3778 12198.6027 5121.5148 253.5093 -113419.8645 1149.9482 1.1371 0.0000 35199.9518 -53049.8229 308.4001 -88249.7747 -52868.0323 309.2917 -12031.4231 183.2789 456058.9406 -11.2866 -8.5028 SMD 2387000 -26.0164 -2.86159 -17.4668 0 0 -71.2293 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2387000 -11889.6 -58.871 111.572 -58.871 -12067 -217.776 114.715 -235.088 -13212.4 GPRESSURE: 2387000 357.542 -195.367 17.1085 -48.6823 84.7422 -123.869 76.7391 -119.529 -1275.76 PRESSAVG: 2387000 726.035 -5.75255 151.817 -5.75255 420.663 61.3758 156.721 48.3655 -1195.66 GPRESSAVG: 2387000 727.69 -23.7895 145.12 1.34781 417.424 58.6011 166.26 43.7269 -1196.88 TIMING: 2387000 CPU: 55530.3, 0.0232306/step Wall: 55530.3, 0.0232306/step, 23.3145 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2387000 6419.2253 12224.2515 5070.5543 233.8949 -113657.5102 1288.4833 1.2791 0.0000 35372.9160 -53046.9057 309.9155 -88419.8217 -52861.8335 308.5376 -12389.6631 -277.8257 456683.1700 -16.3205 -17.2565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2387000 WRITING COORDINATES TO DCD FILE AT STEP 2387000 WRITING COORDINATES TO RESTART FILE AT STEP 2387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2387000 FINISHED WRITING RESTART VELOCITIES SMD 2387100 -25.7949 -2.85768 -17.2975 0 0 -83.0644 PRESSURE: 2387100 -11433.6 -31.8777 208.599 -31.8777 -11823.4 -197.789 220.965 -207.59 -13340.6 GPRESSURE: 2387100 599.877 -278.928 117.65 82.1006 406.301 -256.673 -184.755 -294.446 -1421.6 PRESSAVG: 2387100 797.397 -41.7122 105.663 -41.7122 361.036 51.0286 113.35 37.7503 -1189.32 GPRESSAVG: 2387100 789.131 -25.4823 114.853 -43.3338 368.127 54.456 102.876 36.938 -1192.43 ENERGY: 2387100 6512.9355 12416.2688 5112.3884 272.3736 -113825.2399 1412.0411 1.2446 0.0000 35096.5190 -53001.4689 307.4939 -88097.9878 -52819.2454 309.5958 -12199.1835 -138.4730 455911.4365 -10.2952 -11.7242 SMD 2387200 -25.737 -2.53427 -17.1786 0 0 -91.3919 PRESSURE: 2387200 -11842.7 130.928 626.277 130.928 -11976.4 -15.8625 635.198 -23.6801 -13590.2 GPRESSURE: 2387200 492.493 160.794 423.896 -1.00001 423.943 -163.759 310.593 -83.7244 -1127.16 PRESSAVG: 2387200 830.548 -41.7409 142.868 -41.7409 488.887 122.053 156.394 113.255 -1303.49 GPRESSAVG: 2387200 839.09 -36.524 137.104 -42.526 497.566 97.9214 167.556 121.84 -1302.28 ENERGY: 2387200 6450.0009 12274.3524 5094.3666 268.3226 -113729.7062 1281.2521 1.4924 0.0000 35338.5812 -53021.3380 309.6147 -88359.9192 -52835.2099 309.3203 -12469.7566 -70.2430 455382.8616 5.3135 11.4603 SMD 2387300 -25.4351 -2.5728 -17.453 0 0 -72.3988 PRESSURE: 2387300 -11092.6 -81.5709 94.7374 -81.5709 -11815.2 -58.8426 105.674 -68.9881 -13431.8 GPRESSURE: 2387300 881.592 17.2981 51.3547 -160.419 586.098 -225.09 -119.105 -100.777 -1196.72 PRESSAVG: 2387300 851.329 -72.7239 248.259 -72.7239 481.846 65.1961 255.696 53.9274 -1346.85 GPRESSAVG: 2387300 854.576 -78.0856 252.302 -70.8214 469.829 80.6916 243.088 49.1152 -1343.98 ENERGY: 2387300 6356.8612 12227.0136 5076.6455 238.4103 -113634.1524 1277.5791 1.2804 0.0000 35385.9354 -53070.4271 310.0296 -88456.3625 -52885.6934 309.2780 -12113.2305 90.3237 454504.6856 -4.5574 -6.5253 SMD 2387400 -25.798 -2.76375 -17.4853 0 0 -70.2247 PRESSURE: 2387400 -11507.3 -185.845 342.445 -185.845 -12354.4 -26.1663 357.933 -39.367 -13602.8 GPRESSURE: 2387400 595.445 -255.91 255.58 40.4847 144.745 44.1334 294.78 24.0273 -1334.28 PRESSAVG: 2387400 751.801 -45.2479 163.091 -45.2479 462.432 -2.04755 175.633 -12.9127 -1191.43 GPRESSAVG: 2387400 742.484 -43.8487 166.773 -42.1529 466.275 -7.49527 178.821 -7.02356 -1195.67 ENERGY: 2387400 6352.1943 12433.5556 5116.8490 258.2755 -113441.4423 1004.2436 0.6465 0.0000 35058.9283 -53216.7496 307.1645 -88275.6779 -53026.5589 308.7154 -12488.1450 -198.0308 455550.7297 7.5996 4.3642 SMD 2387500 -25.8349 -2.86965 -18.0284 0 0 -32.5609 PRESSURE: 2387500 -11677.1 -68.2884 166.778 -68.2884 -12049.7 185.389 171.273 185.29 -13925.4 GPRESSURE: 2387500 768.077 -61.2672 -36.0052 -157.364 655.347 156.377 90.4604 102.108 -1583.29 PRESSAVG: 2387500 808.176 -72.4771 42.0059 -72.4771 415.169 97.5342 53.8563 89.0082 -1260.49 GPRESSAVG: 2387500 812.255 -71.7408 37.9628 -76.0398 418.326 111.674 58.3079 84.139 -1254.2 ENERGY: 2387500 6450.3615 12359.6671 5071.4306 240.7179 -113872.2413 1486.9369 0.7600 0.0000 35125.4826 -53136.8847 307.7476 -88262.3673 -52950.8488 309.1971 -12550.7266 -53.2888 454487.5635 -12.3822 -7.8720 SMD 2387600 -25.9738 -3.38891 -18.5491 0 -0 3.54926 PRESSURE: 2387600 -11677.8 -166.697 274.703 -166.697 -11423.8 -1.83863 268.022 -2.10816 -13062.9 GPRESSURE: 2387600 758.012 -93.5906 296.652 -190.657 915.029 66.4718 207.467 131.37 -837.037 PRESSAVG: 2387600 769.729 -124.014 60.3685 -124.014 454.886 45.3654 61.734 42.3086 -1195.46 GPRESSAVG: 2387600 776.611 -116.886 64.2529 -125.346 442.317 40.0751 58.0461 44.4923 -1198.85 ENERGY: 2387600 6344.9814 12293.8824 5059.1340 252.7305 -113626.4864 1339.1987 0.5680 0.0000 35136.4386 -53199.5529 307.8436 -88335.9914 -53020.4345 308.8410 -12054.8507 278.6679 454605.8102 9.7169 6.6927 SMD 2387700 -26.1828 -3.1768 -18.699 0 -0 13.8965 PRESSURE: 2387700 -11680.9 63.8919 40.3891 63.8919 -11829.7 1.69253 25.1826 8.80493 -13511.3 GPRESSURE: 2387700 852.3 79.7813 65.5136 -76.0988 645.295 117.101 -178.534 131.565 -1283.98 PRESSAVG: 2387700 757.753 -48.1425 177.741 -48.1425 570.877 72.5101 168.157 78.6157 -1307.39 GPRESSAVG: 2387700 751.823 -57.8614 181.916 -45.331 575.02 61.0889 168.59 71.5627 -1306.54 ENERGY: 2387700 6439.4724 12246.1444 5082.1126 250.1616 -113767.7547 1309.4059 0.5659 0.0000 35288.0582 -53151.8338 309.1720 -88439.8919 -52968.0405 308.7959 -12340.6545 71.2063 455213.3111 7.0792 6.7683 SMD 2387800 -25.9551 -2.77535 -17.9376 0 0 -39.078 PRESSURE: 2387800 -11315.6 94.6111 264.255 94.6111 -12265.6 -216.408 238.811 -208.267 -13772.8 GPRESSURE: 2387800 763.763 63.1741 37.7682 121.995 91.9066 -139.451 235.705 -124.476 -1607.15 PRESSAVG: 2387800 690.907 -6.93465 98.6619 -6.93465 500.635 24.9488 83.8171 32.0267 -1227.99 GPRESSAVG: 2387800 689.764 -13.5784 102.014 5.92655 497.532 31.4025 97.811 38.0049 -1233.35 ENERGY: 2387800 6380.9883 12227.7028 5071.2616 234.5313 -113222.1085 875.0989 1.7124 0.0000 35310.8715 -53119.9418 309.3719 -88430.8133 -52926.4098 309.3348 -12451.3039 -250.4933 454977.3239 -12.1477 -15.3511 SMD 2387900 -25.4103 -2.61267 -17.2901 0 0 -84.1295 PRESSURE: 2387900 -11307.2 25.0784 -54.6679 25.0784 -11335.8 143.439 -72.5237 141.119 -13460.2 GPRESSURE: 2387900 631.279 -112.8 -78.9028 168.392 781.858 114.181 -3.00226 208.346 -1442.3 PRESSAVG: 2387900 801.537 -3.49987 112.589 -3.49987 419.633 -35.3583 87.1421 -35.2547 -1208.5 GPRESSAVG: 2387900 798.038 5.77035 110.408 -8.88435 422.141 -33.0251 72.333 -40.2336 -1202.41 ENERGY: 2387900 6331.1593 12307.9873 5048.3434 257.0016 -113164.1525 905.7164 1.7252 0.0000 35111.3162 -53200.9031 307.6235 -88312.2194 -53003.1991 308.5115 -12034.3927 -9.7218 454809.8641 4.2243 5.9224 SMD 2388000 -24.989 -1.66783 -17.4279 0 0 -74.629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2388000 -11995.2 484.154 192.737 484.154 -11942.2 20.1888 173.587 19.504 -13730.7 GPRESSURE: 2388000 212.862 237.29 103.371 289.317 209.163 -25.4698 126.241 -15.1121 -1529.49 PRESSAVG: 2388000 691.934 60.5939 148.377 60.5939 405.299 -1.06515 129.624 -1.80276 -1145.97 GPRESSAVG: 2388000 693.042 64.2033 141.344 45.8337 413.763 0.816993 127.638 8.90773 -1154.54 TIMING: 2388000 CPU: 55553.6, 0.0232601/step Wall: 55553.6, 0.0232601/step, 23.3377 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2388000 6395.3720 12279.8697 5036.8670 244.9332 -113425.8250 1119.4661 1.8206 0.0000 35175.8527 -53171.6437 308.1889 -88347.4964 -52989.6372 308.7197 -12556.0419 -369.1552 454529.4678 -16.2462 -15.9116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2388000 WRITING COORDINATES TO DCD FILE AT STEP 2388000 WRITING COORDINATES TO RESTART FILE AT STEP 2388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2388000 FINISHED WRITING RESTART VELOCITIES SMD 2388100 -25.1325 -1.75985 -17.0367 0 0 -101.877 PRESSURE: 2388100 -11333.3 192.148 379.873 192.148 -11857.6 147.238 357.957 150.121 -13020.3 GPRESSURE: 2388100 753.521 93.0144 258.51 -64.3232 595.418 114.69 406.55 202.268 -1204.71 PRESSAVG: 2388100 699.329 17.6695 168.275 17.6695 451.327 30.1587 145.542 34.561 -1227.17 GPRESSAVG: 2388100 706.114 3.33509 164.626 26.7909 448.643 38.6293 152.962 19.9086 -1219.75 ENERGY: 2388100 6404.2190 12375.0595 5070.9462 253.9105 -113468.8102 1180.8028 1.9500 0.0000 34988.9777 -53192.9445 306.5517 -88181.9221 -53005.3388 308.5575 -12070.4097 48.0760 454443.1789 -25.5046 -21.6641 SMD 2388200 -25.7692 -2.10891 -17.3798 0 0 -78.1054 PRESSURE: 2388200 -11118.8 98.4552 291.743 98.4552 -11791 -86.4853 277.765 -76.8275 -12702.2 GPRESSURE: 2388200 940.807 4.01445 100.455 -16.3922 720.816 100.946 11.0638 77.6006 -617.172 PRESSAVG: 2388200 736.609 18.4299 146.797 18.4299 397 33.4888 129.421 40.5046 -1134.17 GPRESSAVG: 2388200 737.47 32.0228 155.731 2.78732 402.613 33.985 123.347 43.0442 -1143.38 ENERGY: 2388200 6322.0159 12366.0654 5053.3817 268.6371 -113791.3347 1371.3732 0.9531 0.0000 35285.4922 -53123.4161 309.1495 -88408.9083 -52930.6548 308.7238 -11870.6620 348.1507 454507.4478 -0.1880 -1.0975 LDB: ============= START OF LOAD BALANCING ============== 55602.6 LDB: ============== END OF LOAD BALANCING =============== 55602.6 SMD 2388300 -26.3474 -2.96943 -17.6016 0 0 -62.7656 PRESSURE: 2388300 -11762.1 125.746 300.358 125.746 -12083.1 -165.771 307.701 -164.88 -13383.6 GPRESSURE: 2388300 714.263 -92.0987 216.861 50.9842 289.273 -29.5499 -6.21202 67.4962 -1108.38 PRESSAVG: 2388300 697.533 -13.1377 51.5355 -13.1377 306.324 -2.27519 44.3893 5.81736 -1063.16 GPRESSAVG: 2388300 695.879 -18.1626 50.6769 -1.16302 296.414 -11.0726 42.5893 18.062 -1055.18 ENERGY: 2388300 6407.0886 12235.4424 5047.4205 259.5860 -113511.4648 1266.1144 0.3604 0.0000 35220.9155 -53074.5368 308.5838 -88295.4523 -52895.8372 309.0457 -12409.6137 -34.9473 455556.2191 -19.7665 -20.9618 LDB: ============= START OF LOAD BALANCING ============== 55605 LDB: TIME 55605 LOAD: AVG 1.54342 MAX 1.57514 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25825 LDB: TIME 55605 LOAD: AVG 1.54342 MAX 1.57514 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25825 LDB: ============== END OF LOAD BALANCING =============== 55605 SMD 2388400 -26.1584 -3.51674 -17.6394 0 0 -60.2072 PRESSURE: 2388400 -11545.1 29.5287 109.044 29.5287 -12093.5 -161.334 103.056 -160.117 -13019.1 GPRESSURE: 2388400 718.256 1.63783 11.4596 226.14 645.057 -77.6827 158.761 -18.1477 -864.322 PRESSAVG: 2388400 654.323 -18.7347 100.01 -18.7347 442.042 -81.4921 99.2227 -81.6548 -1044.48 GPRESSAVG: 2388400 653.655 -14.9079 94.0478 -23.847 441.66 -82.9659 94.0255 -84.5977 -1043.26 ENERGY: 2388400 6409.9309 12328.7886 5089.2347 241.6293 -113723.9806 1314.0663 0.8696 0.0000 35266.1983 -53073.2630 308.9805 -88339.4613 -52886.9744 309.4246 -12219.2346 166.3302 455322.2191 17.2952 17.3520 SMD 2388500 -25.6736 -3.77146 -17.6196 0 0 -61.6565 PRESSURE: 2388500 -11629.9 5.78285 311.784 5.78285 -12863.3 -470.656 301.821 -469.853 -13540.1 GPRESSURE: 2388500 500.567 42.3674 117.044 -90.7074 -332.259 -266.995 146.053 -202.597 -1564.67 PRESSAVG: 2388500 607.856 44.6889 183.384 44.6889 349.808 -63.568 174.533 -61.0855 -955.889 GPRESSAVG: 2388500 611.142 39.2373 183.187 44.8664 356.687 -55.4641 191.324 -72.0123 -969.027 ENERGY: 2388500 6339.4521 12353.1888 5111.0080 249.7858 -113308.8970 1123.2733 0.5899 0.0000 35079.3598 -53052.2394 307.3435 -88131.5992 -52860.6692 308.3693 -12677.7825 -465.4530 456228.1899 0.5918 -0.3992 SMD 2388600 -25.494 -3.71245 -17.9026 0 0 -42.0613 PRESSURE: 2388600 -11585.1 -102.051 824.533 -102.051 -11745.5 -107.348 814.891 -107.398 -13846.1 GPRESSURE: 2388600 563.624 -94.0297 425.998 -208.583 567.531 52.8479 558.135 -50.6639 -1467.63 PRESSAVG: 2388600 811.415 60.8046 241.251 60.8046 356.676 -45.5307 232.999 -45.0296 -1154.32 GPRESSAVG: 2388600 805.038 58.3116 234.106 65.478 343.127 -43.9051 223.477 -45.5226 -1151.92 ENERGY: 2388600 6413.4241 12367.0045 5055.5255 271.4111 -113552.9107 1265.9588 1.2583 0.0000 35164.5071 -53013.8212 308.0895 -88178.3284 -52824.1626 308.8878 -12392.1989 -112.1600 455410.5270 4.5903 -1.2520 SMD 2388700 -25.2097 -3.72878 -17.8842 0 0 -43.4124 PRESSURE: 2388700 -11200 336.078 107.534 336.078 -11672.8 -251.677 101.538 -239.466 -13555.5 GPRESSURE: 2388700 670.155 148.957 -2.59283 157.19 431.381 48.8832 -14.4471 10.5921 -1456.24 PRESSAVG: 2388700 815.647 72.3359 137.123 72.3359 307.338 -70.0273 128.639 -62.468 -1147.02 GPRESSAVG: 2388700 808.779 71.3256 154.86 74.6599 314.491 -70.5077 128.425 -58.6125 -1140.22 ENERGY: 2388700 6470.1832 12329.4758 5014.7387 258.8249 -113737.0493 1390.6559 1.9905 0.0000 35333.7702 -52937.4103 309.5725 -88271.1804 -52751.5163 309.6497 -12142.7397 -118.2351 456552.8190 -8.0125 -5.6509 SMD 2388800 -24.572 -3.75326 -17.6818 0 0 -57.5455 PRESSURE: 2388800 -10828.5 248.43 524.977 248.43 -11733 -433.915 511.881 -429.101 -12568.2 GPRESSURE: 2388800 1356.66 305.471 322.486 248.854 457.916 -109.215 246.213 -220.982 -778.209 PRESSAVG: 2388800 701.667 84.8019 206.475 84.8019 292.263 -129.83 201.342 -125.933 -1087.29 GPRESSAVG: 2388800 698.98 81.2287 190.268 85.2786 294.36 -135.828 196.386 -120.689 -1090.31 ENERGY: 2388800 6385.7385 12165.1524 4972.6089 277.3386 -113442.6956 1323.1590 1.4529 0.0000 35314.9839 -53002.2613 309.4079 -88317.2452 -52809.9237 309.0506 -11709.8675 345.4569 455494.9207 -31.1201 -32.3224 SMD 2388900 -24.6513 -3.2992 -17.1058 0 0 -97.6341 PRESSURE: 2388900 -11785.4 -46.3769 101.737 -46.3769 -11816.6 -267.869 98.9907 -265.167 -13479.9 GPRESSURE: 2388900 433.542 64.5889 113.522 -54.9413 399.717 -147.48 49.1895 -232.716 -1420.1 PRESSAVG: 2388900 755.046 114.322 93.887 114.322 364.559 -147.466 82.2105 -142.399 -1110.97 GPRESSAVG: 2388900 765.037 123.549 92.9228 113.675 360.807 -152.759 94.2981 -145.692 -1098.68 ENERGY: 2388900 6455.9409 12411.5063 4953.8139 256.3615 -113547.0296 1287.7703 0.7097 0.0000 35087.8385 -53093.0885 307.4178 -88180.9271 -52907.1713 308.4830 -12360.6358 -195.6131 456298.6010 2.8789 9.0556 SMD 2389000 -25.2667 -2.49426 -16.8079 0 0 -118.399 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2389000 -11233.6 84.4291 246.862 84.4291 -12078.6 -383.012 248.073 -378.931 -12622.8 GPRESSURE: 2389000 866.822 151.371 50.1399 235.221 315.881 -265.826 227.535 -66.2409 -725.375 PRESSAVG: 2389000 790.459 159.67 73.916 159.67 443.624 -165.59 72.9845 -162.475 -1190.9 GPRESSAVG: 2389000 801.087 157.509 78.1537 153.793 454.147 -159.392 71.0157 -164.62 -1202.83 TIMING: 2389000 CPU: 55576.9, 0.023271/step Wall: 55576.9, 0.023271/step, 23.3421 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2389000 6447.0074 12071.9032 5034.8099 264.0089 -113648.0594 1358.0801 1.0774 0.0000 35441.2267 -53029.9458 310.5140 -88471.1725 -52837.8736 309.4854 -11978.3039 152.4427 455658.6513 14.3960 17.4666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2389000 WRITING COORDINATES TO DCD FILE AT STEP 2389000 WRITING COORDINATES TO RESTART FILE AT STEP 2389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2389000 FINISHED WRITING RESTART VELOCITIES SMD 2389100 -25.6891 -1.6267 -17.1227 0 0 -96.5971 PRESSURE: 2389100 -11003.9 420.014 257.141 420.014 -11677.2 -95.6924 261.585 -100.528 -13536.2 GPRESSURE: 2389100 876.484 304.66 275.085 225.373 460.884 -97.0433 207.435 -78.3089 -1337.45 PRESSAVG: 2389100 720.881 89.2597 7.0624 89.2597 394.362 -239.179 7.6974 -238.752 -1116.68 GPRESSAVG: 2389100 710.616 97.1474 11.5575 84.2894 389.531 -241.184 7.94266 -214.616 -1112.29 ENERGY: 2389100 6354.8710 12202.1389 5029.1868 259.6838 -113242.4762 1224.4649 0.7772 0.0000 35166.9568 -53004.3969 308.1110 -88171.3537 -52816.5285 309.2539 -12072.4294 -0.0279 455421.7410 -0.4797 -4.0484 SMD 2389200 -25.3271 -1.9465 -17.1181 0 0 -96.9859 PRESSURE: 2389200 -11065.4 434.031 269.263 434.031 -12013.1 12.5604 278.904 2.32517 -13063.7 GPRESSURE: 2389200 1240.65 201.787 263.517 229.854 540.606 -75.2213 110.985 132.619 -640.337 PRESSAVG: 2389200 714.413 39.1501 43.0433 39.1501 332.982 -68.4793 58.6337 -82.1355 -1025.45 GPRESSAVG: 2389200 720.789 38.3859 42.7545 40.7742 339.434 -72.2259 63.485 -103.542 -1028.52 ENERGY: 2389200 6444.9660 12257.4685 5083.5455 243.7688 -113546.9748 1344.4229 1.0735 0.0000 35118.9165 -53052.8131 307.6901 -88171.7296 -52874.8489 308.4720 -12047.3984 380.3048 454581.1541 7.3136 10.5663 SMD 2389300 -24.9938 -2.4244 -17.4907 0 0 -71.1671 PRESSURE: 2389300 -11499.2 -467.915 333.04 -467.915 -12391.1 115.957 335.759 101.419 -13652.1 GPRESSURE: 2389300 849.028 -240.26 254.215 -184.84 239.477 24.367 146.915 179.236 -1341.11 PRESSAVG: 2389300 846.687 31.3704 35.4803 31.3704 409.621 -122.688 39.8789 -134.557 -1226.56 GPRESSAVG: 2389300 847.366 42.8532 32.3583 31.5273 398.956 -121.574 36.4293 -133.984 -1225.03 ENERGY: 2389300 6507.6120 12302.1588 5045.2129 229.9100 -113441.5807 1213.6009 0.9162 0.0000 35183.2598 -52958.9101 308.2538 -88142.1699 -52779.7049 308.8390 -12514.1539 -84.2018 455236.4981 9.9144 7.0964 SMD 2389400 -25.2991 -2.48677 -17.9666 0 0 -38.1724 PRESSURE: 2389400 -11753.8 183.773 149.065 183.773 -12364.7 358.252 144.406 338.028 -13333.6 GPRESSURE: 2389400 419.123 413.702 -68.1866 51.8813 19.5338 228.406 -12.7464 398.871 -1419.95 PRESSAVG: 2389400 724.723 71.7564 46.0991 71.7564 366.75 56.3334 44.5433 39.0898 -1092.16 GPRESSAVG: 2389400 720.687 54.2021 47.3856 82.7605 361.873 61.0217 36.8217 35.6882 -1094.43 ENERGY: 2389400 6389.2630 12344.5424 5050.5893 234.2490 -113062.5891 974.5829 1.6946 0.0000 35116.1787 -52951.4892 307.6661 -88067.6679 -52759.9006 308.9938 -12484.0377 -327.0986 456569.1662 -0.2292 -3.9564 SMD 2389500 -26.0308 -2.48757 -17.7255 0 0 -54.9951 PRESSURE: 2389500 -11447.1 282.076 150.031 282.076 -11569.1 -73.214 131.802 -84.787 -12855.8 GPRESSURE: 2389500 889.109 136.273 -94.7106 130.023 631.738 -135.319 -47.4617 -48.0689 -723.537 PRESSAVG: 2389500 644.446 39.9028 34.5527 39.9028 374.048 69.4206 24.1501 53.0691 -1077.83 GPRESSAVG: 2389500 641.265 31.1792 43.2739 31.986 380.242 61.7056 14.3932 58.1492 -1074.54 ENERGY: 2389500 6326.4581 12295.9898 5021.8970 231.4139 -113261.5440 1149.8378 2.1321 0.0000 35244.0010 -52989.8142 308.7860 -88233.8152 -52796.7494 309.1537 -11957.3537 265.7698 456439.1957 -19.7773 -17.6781 SMD 2389600 -25.8062 -2.18834 -17.1063 0 0 -98.0859 PRESSURE: 2389600 -11439.1 -260.682 -14.6775 -260.682 -11693.7 324.355 -36.8973 315.676 -13346.1 GPRESSURE: 2389600 710.279 -55.9416 18.529 -58.3711 591.602 327.691 -168.286 315.831 -1021.32 PRESSAVG: 2389600 509.927 27.5718 19.0978 27.5718 529.536 -76.8053 7.37065 -93.0713 -1123.55 GPRESSAVG: 2389600 509.147 41.1497 11.3134 28.9598 531.288 -77.1603 30.9103 -91.0783 -1123.98 ENERGY: 2389600 6353.0112 12227.9745 5053.0991 261.7534 -113667.8552 1453.4447 2.3249 0.0000 35321.6432 -52994.6041 309.4663 -88316.2473 -52809.2671 309.1138 -12159.6619 93.5201 456142.6175 -28.0284 -27.8495 SMD 2389700 -25.3513 -1.65633 -16.7492 0 0 -122.965 PRESSURE: 2389700 -11638.3 81.8957 8.60663 81.8957 -11596.7 -106.067 -13.9639 -115.258 -13260.8 GPRESSURE: 2389700 581.671 262.536 -84.3694 167.645 544.54 35.287 -242.816 35.8537 -1331.39 PRESSAVG: 2389700 651.003 101.3 -81.8966 101.3 619.778 -24.9707 -103.996 -31.1872 -1263.01 GPRESSAVG: 2389700 652.964 94.5663 -77.1473 107.039 610.498 -25.7345 -123.452 -24.0062 -1261.41 ENERGY: 2389700 6493.2567 12278.6760 5104.5053 269.9570 -113224.8947 1046.9156 1.7992 0.0000 35120.3802 -52909.4047 307.7029 -88029.7849 -52726.0164 308.6069 -12165.2569 -68.3943 457272.1028 2.5908 0.6834 SMD 2389800 -24.8761 -1.47556 -16.4583 0 0 -143.244 PRESSURE: 2389800 -11633 -305.734 -127.918 -305.734 -11784.8 -175.248 -144.74 -177.151 -13223.2 GPRESSURE: 2389800 607.281 -238.343 -283.12 -252.677 354.016 -23.2584 -82.6765 13.855 -1320.16 PRESSAVG: 2389800 730.614 20.0871 -17.788 20.0871 493.529 68.2351 -38.2822 60.2896 -1218.15 GPRESSAVG: 2389800 737.103 21.2909 -33.8369 21.7296 496.964 70.7761 -25.4322 55.8274 -1221.82 ENERGY: 2389800 6476.7547 12285.4757 5082.8935 245.6029 -113465.6850 1261.8966 2.2609 0.0000 35274.1470 -52836.6537 309.0501 -88110.8007 -52657.6246 310.2010 -12213.6540 -119.6201 455235.5266 1.9973 4.0836 SMD 2389900 -24.919 -1.60932 -16.5481 0 0 -137.074 PRESSURE: 2389900 -11250.6 -122.101 183.901 -122.101 -11741.2 128.581 172.159 127.596 -13016.1 GPRESSURE: 2389900 930.415 -177.232 21.2495 -115.255 578.648 -26.2666 19.7481 66.1665 -735.553 PRESSAVG: 2389900 667.488 -16.1007 22.7716 -16.1007 527.077 -19.2614 10.1698 -21.2276 -1226.64 GPRESSAVG: 2389900 664.183 -18.2773 34.761 -28.5056 534.541 -19.6024 7.08226 -32.1247 -1228.73 ENERGY: 2389900 6405.9735 12297.9812 5085.5146 238.9523 -113601.4447 1489.2922 2.5911 0.0000 35319.7019 -52761.4380 309.4493 -88081.1399 -52583.5252 310.2402 -12002.6178 257.8368 455971.2693 -10.6904 -10.0029 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2390000 -25.201 -1.73188 -16.8228 0 0 -118.058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2390000 -12100.2 -329.035 230.476 -329.035 -11804.4 -117.434 218.901 -119.26 -13794.5 GPRESSURE: 2390000 585.215 -112.095 111.06 -113.131 362.7 -64.3142 61.4514 -17.4163 -1385.35 PRESSAVG: 2390000 671.572 -4.05307 -4.65526 -4.05307 402.286 15.5506 -14.8548 14.9183 -1166.68 GPRESSAVG: 2390000 669.446 0.0794703 -7.13786 3.66226 401.38 23.289 -23.9825 16.7029 -1161.52 TIMING: 2390000 CPU: 55600.2, 0.0233671/step Wall: 55600.2, 0.0233671/step, 23.432 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390000 6450.9910 12167.0224 5087.2011 224.3285 -113195.9612 1084.3531 2.3843 0.0000 35407.0758 -52772.6050 310.2148 -88179.6808 -52587.4412 310.4767 -12566.3778 -145.8133 455593.6966 -30.9395 -30.2325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2390000 WRITING COORDINATES TO DCD FILE AT STEP 2390000 WRITING COORDINATES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART VELOCITIES SMD 2390100 -24.8868 -1.88351 -16.7511 0 0 -123.113 PRESSURE: 2390100 -11680.5 111.174 -394.231 111.174 -11577.6 -264.965 -402.854 -260.625 -13640.5 GPRESSURE: 2390100 881.473 142.498 -152.175 18.1988 436.679 -214.035 -150.106 -205.881 -1292.23 PRESSAVG: 2390100 796.201 -0.563117 -19.8371 -0.563117 570.969 -0.783536 -33.6913 2.73712 -1366.52 GPRESSAVG: 2390100 800.654 5.66092 -8.94866 1.86313 568.22 -6.66367 -22.9449 3.7023 -1362.65 ENERGY: 2390100 6388.7700 12311.1092 5044.3194 242.1635 -113502.9328 1364.7770 3.0446 0.0000 35345.7634 -52802.9856 309.6776 -88148.7491 -52619.2717 310.1494 -12299.5458 8.6419 455157.4188 0.2179 2.0757 SMD 2390200 -25.1169 -1.60751 -16.8182 0 0 -118.52 PRESSURE: 2390200 -11398.3 111.579 -203.58 111.579 -12204.2 314.104 -209.327 317.998 -13075.8 GPRESSURE: 2390200 976.121 -176.176 -142.036 -22.2675 266.856 354.557 -129.918 225.74 -1086.01 PRESSAVG: 2390200 743.545 15.7968 -16.3938 15.7968 417.554 -39.6134 -22.8111 -37.1407 -1142.4 GPRESSAVG: 2390200 737.624 6.33606 -15.5956 12.8756 417.292 -38.106 -21.5858 -30.1512 -1149.48 ENERGY: 2390200 6332.4061 12181.1977 5061.4867 246.0361 -113229.2842 1123.7121 1.7602 0.0000 35368.0969 -52914.5885 309.8733 -88282.6854 -52726.7490 309.7614 -12226.0818 52.3217 455583.2725 6.2337 1.8129 SMD 2390300 -25.4307 -1.73521 -16.9466 0 0 -109.667 PRESSURE: 2390300 -10957.1 70.4138 -195.681 70.4138 -11368.9 207.549 -199.514 197.27 -13195.7 GPRESSURE: 2390300 1067.32 -110.368 -232.477 -78.6711 958.884 100.907 -120.844 0.400041 -928.907 PRESSAVG: 2390300 781.643 -22.7255 -106.889 -22.7255 477.97 109.808 -110.431 108.498 -1240.77 GPRESSAVG: 2390300 775.445 -16.4635 -109.939 -18.4613 477.458 108.513 -110.336 102.15 -1236.71 ENERGY: 2390300 6309.0752 12361.1199 4984.1795 245.7242 -113564.5207 1383.3319 1.3183 0.0000 35361.2418 -52918.5299 309.8132 -88279.7717 -52734.2567 309.5565 -11840.5779 365.7671 455186.2667 6.2812 5.3988 SMD 2390400 -25.9414 -2.23138 -17.1728 0 0 -94.017 PRESSURE: 2390400 -11647.1 338.244 105.124 338.244 -12133.4 -682.368 89.4951 -688.778 -13031.1 GPRESSURE: 2390400 281.036 169.781 -50.5264 255.375 -43.3858 -522.929 96.7366 -349.61 -1028.88 PRESSAVG: 2390400 676.043 -5.63843 -28.5501 -5.63843 386.46 8.06634 -33.8828 -1.5858 -1076.67 GPRESSAVG: 2390400 678.758 -6.17533 -32.1564 -8.56815 387.164 10.9479 -42.0272 4.71766 -1075.34 ENERGY: 2390400 6260.4200 12276.1028 5080.2084 254.7486 -113210.0398 1058.1804 2.3264 0.0000 35289.1390 -52988.9142 309.1815 -88278.0533 -52799.1029 310.2031 -12270.5512 -263.7423 455768.4559 -4.7217 -3.1383 SMD 2390500 -26.1095 -2.71459 -17.4298 0 0 -76.2304 PRESSURE: 2390500 -11384.9 -402.46 -106.175 -402.46 -11468.4 130.533 -113.874 127.438 -13150.2 GPRESSURE: 2390500 695.569 -142.495 -81.7884 -177.029 447.936 174.101 3.00555 187.263 -1092.69 PRESSAVG: 2390500 852.738 107.535 44.2089 107.535 407.003 162.844 40.3368 155.395 -1182.83 GPRESSAVG: 2390500 861.111 117.964 47.3187 104.12 397.328 157.512 52.8667 148.518 -1181.53 ENERGY: 2390500 6363.0280 12422.9189 5058.2708 240.4675 -113252.6569 1048.0611 0.9016 0.0000 35173.7736 -52945.2355 308.1707 -88119.0090 -52761.1960 309.5616 -12001.1609 16.9372 456317.3138 25.6363 25.6346 SMD 2390600 -26.2096 -3.07341 -17.5642 0 0 -66.964 PRESSURE: 2390600 -11571 -143.45 31.8235 -143.45 -11697.9 -119.817 18.1059 -130.548 -13615.5 GPRESSURE: 2390600 627.84 -126.719 120.254 -32.5433 306.611 143.229 155.824 7.19508 -1429.46 PRESSAVG: 2390600 652.368 -59.7781 -11.0631 -59.7781 347.023 4.51349 -19.2805 -4.01038 -1128.59 GPRESSAVG: 2390600 665.626 -64.8836 -20.4254 -57.127 352.798 10.9934 -24.6209 -6.0712 -1136.24 ENERGY: 2390600 6394.5286 12378.8389 5040.3980 255.1077 -113375.2339 1239.3412 1.4659 0.0000 35120.8582 -52944.6955 307.7071 -88065.5537 -52766.5782 309.4356 -12294.7971 -165.0045 455317.7018 -43.0653 -39.2739 SMD 2390700 -26.2099 -3.02611 -17.6976 0 0 -57.7665 PRESSURE: 2390700 -11876.2 -158.992 -58.5594 -158.992 -11913.2 199.897 -65.5373 180.317 -13020 GPRESSURE: 2390700 811.958 -135.961 66.3478 -69.7503 322.65 181.845 36.0686 181.744 -793.331 PRESSAVG: 2390700 765.257 -105.099 -1.63266 -105.099 370.019 96.6103 -0.109335 76.3323 -1131.51 GPRESSAVG: 2390700 750.756 -103.836 -2.63655 -94.4783 372.895 89.8796 -1.93388 84.4857 -1121.38 ENERGY: 2390700 6360.2965 12283.4339 5065.0992 232.4758 -113399.4814 1189.4448 1.7916 0.0000 35336.8237 -52930.1160 309.5993 -88266.9396 -52751.6440 309.6116 -12269.7931 113.7589 455174.4148 1.2567 0.7572 SMD 2390800 -25.7888 -2.36462 -17.5607 0 0 -67.3484 PRESSURE: 2390800 -12145.6 -19.418 35.9784 -19.418 -11940.3 -421.658 27.301 -438.481 -13120.3 GPRESSURE: 2390800 557.854 -131.263 -53.4639 151.571 205.904 -316.253 306.95 -259.215 -1025.24 PRESSAVG: 2390800 643.547 -142.526 121.548 -142.526 438.941 91.6336 113.747 73.0907 -1044.15 GPRESSAVG: 2390800 637.811 -144.75 128.083 -136.915 429.883 89.832 96.7662 79.0708 -1046.74 ENERGY: 2390800 6436.8300 12235.1734 5059.9609 224.9904 -112923.7945 1026.2184 2.4951 0.0000 35045.5974 -52892.5289 307.0477 -87938.1263 -52710.2807 308.8880 -12402.0504 -87.1622 456105.3228 12.7803 6.9861 SMD 2390900 -25.5706 -2.1782 -17.1988 0 0 -92.5616 PRESSURE: 2390900 -11721.7 -165.704 89.8517 -165.704 -11500.9 -143.08 85.2541 -159.009 -13096.4 GPRESSURE: 2390900 551.355 1.63782 14.3709 60.6733 597.316 -62.3815 -189.505 -208.963 -934.853 PRESSAVG: 2390900 583.689 7.46606 163.945 7.46606 403.715 98.2557 158.683 79.1384 -1018.29 GPRESSAVG: 2390900 587.407 -0.765311 163.959 -1.12094 401.515 104.215 158.76 53.541 -1015.56 ENERGY: 2390900 6375.4053 12228.1491 5045.9149 258.2064 -113394.1563 1134.7679 2.3272 0.0000 35482.3720 -52867.0133 310.8745 -88349.3853 -52685.2905 309.7998 -12106.3202 71.2729 455270.7701 -10.2948 -8.8804 SMD 2391000 -25.6095 -2.257 -17.3454 0 0 -82.444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2391000 -11299.5 -166.379 85.4935 -166.379 -12076.9 -159.003 88.3058 -174.124 -13341.3 GPRESSURE: 2391000 758.988 27.3187 -67.0478 58.5328 248.34 -44.1843 15.4116 -11.736 -1273.91 PRESSAVG: 2391000 638.489 -103.526 156.749 -103.526 399.658 147.652 152.899 132.739 -1048.42 GPRESSAVG: 2391000 639.572 -91.0983 160.372 -109.507 403.531 149.905 158.072 152.828 -1053.87 TIMING: 2391000 CPU: 55623.6, 0.0233443/step Wall: 55623.6, 0.0233443/step, 23.4026 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2391000 6342.1959 12210.0252 5138.2765 232.3738 -113013.7390 863.1879 1.1063 0.0000 35419.0508 -52807.5226 310.3197 -88226.5734 -52624.5573 309.7779 -12239.2415 -88.8607 454963.3273 -3.4231 -3.5900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2391000 WRITING COORDINATES TO DCD FILE AT STEP 2391000 WRITING COORDINATES TO RESTART FILE AT STEP 2391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2391000 FINISHED WRITING RESTART VELOCITIES SMD 2391100 -25.8088 -2.45529 -17.5776 0 0 -66.3781 PRESSURE: 2391100 -12150.9 9.77731 335.622 9.77731 -11816.7 -42.0728 325.48 -61.3639 -13209.6 GPRESSURE: 2391100 126.33 105.437 306.797 -123.21 406.422 69.766 283.414 -66.525 -1167.44 PRESSAVG: 2391100 591.194 -69.4047 70.4022 -69.4047 431.749 144.972 68.95 124.966 -1098.12 GPRESSAVG: 2391100 582.817 -75.0984 62.3563 -67.2822 443.269 142.844 82.0901 110.983 -1093.98 ENERGY: 2391100 6396.5201 12116.2598 5159.7218 235.7190 -112729.8384 897.2141 1.9553 0.0000 35056.3880 -52866.0604 307.1423 -87922.4484 -52683.7113 309.3281 -12392.3893 -211.5625 454859.2466 -25.0594 -22.6299 SMD 2391200 -25.9408 -2.6232 -17.9137 0 0 -43.1004 PRESSURE: 2391200 -11389.4 294.075 221.531 294.075 -11410.5 98.6234 209.991 86.4139 -12889.5 GPRESSURE: 2391200 759.761 231.095 59.1705 112.753 841.133 159.554 99.5727 -139.974 -938.994 PRESSAVG: 2391200 572.271 -13.8817 135.466 -13.8817 542.081 52.7123 125.008 35.6373 -1118.11 GPRESSAVG: 2391200 584.446 -15.6291 128.478 -16.3975 534.097 52.5943 124.623 32.1039 -1117.32 ENERGY: 2391200 6307.1665 12294.7264 5085.0851 263.1317 -113456.8789 1288.9659 2.1093 0.0000 35314.6809 -52901.0131 309.4053 -88215.6941 -52714.9078 310.3486 -11896.4838 220.6335 453395.1326 -1.2528 0.4089 SMD 2391300 -26.1738 -3.00632 -17.8207 0 0 -49.6286 PRESSURE: 2391300 -11813.4 -238.724 378.555 -238.724 -12141.4 141.674 364.907 135.607 -13080.6 GPRESSURE: 2391300 446.274 -46.8255 139.326 -111.213 360.921 124.889 82.6036 48.8203 -1037.88 PRESSAVG: 2391300 699.567 -109.684 109.732 -109.684 393.746 79.5024 96.0914 69.3634 -1243.26 GPRESSAVG: 2391300 698.729 -115.305 119.629 -99.3586 392.816 82.1474 88.3064 71.4165 -1248.1 ENERGY: 2391300 6244.0066 12248.4273 5053.5424 250.5258 -113250.0632 1017.8792 1.9625 0.0000 35530.5289 -52903.1905 311.2964 -88433.7194 -52714.6723 310.5771 -12345.1325 -76.8958 454379.9202 -49.9806 -52.1863 SMD 2391400 -26.1121 -2.58935 -17.2757 0 0 -87.5667 PRESSURE: 2391400 -11515.7 -111.237 505.33 -111.237 -11886.4 -25.9593 505.184 -25.753 -13274 GPRESSURE: 2391400 825.412 197.324 282.67 150.638 726.206 -65.9135 280.039 46.339 -894.893 PRESSAVG: 2391400 773.937 79.8067 145.972 79.8067 523.613 75.0309 140.706 73.2873 -1206.86 GPRESSAVG: 2391400 771.632 88.1289 150.376 74.5989 519.75 76.7777 143.14 84.9429 -1202.25 ENERGY: 2391400 6380.9172 12307.7478 5068.2408 264.0705 -113373.1187 1151.5644 1.8269 0.0000 35331.8479 -52866.9031 309.5557 -88198.7511 -52681.6312 310.5225 -12225.3603 218.9081 453539.2318 30.2301 29.7091 SMD 2391500 -25.7651 -2.2268 -16.874 0 0 -115.541 PRESSURE: 2391500 -11265.4 3.99211 -9.81379 3.99211 -11330.7 -230.797 0.527718 -240.481 -13332.9 GPRESSURE: 2391500 674.201 17.2271 -89.8624 -11.7174 674.915 -151.639 167.813 97.1037 -1214.12 PRESSAVG: 2391500 799.491 83.6009 155.913 83.6009 377.774 -22.5261 157.24 -26.2874 -1146.32 GPRESSAVG: 2391500 792.529 75.374 153.544 85.5137 376.574 -34.2302 158.903 -29.937 -1143.88 ENERGY: 2391500 6413.5582 12219.0471 5103.6353 252.1339 -113139.2907 1055.7000 1.8200 0.0000 35246.3902 -52847.0059 308.8069 -88093.3961 -52670.9632 310.5002 -11976.3368 44.9973 455106.1130 10.3166 8.4093 SMD 2391600 -25.317 -2.23526 -16.8373 0 0 -118.162 PRESSURE: 2391600 -10803.3 251.448 -119.498 251.448 -11735 -157.668 -117.316 -173.724 -13149.8 GPRESSURE: 2391600 1255.3 259.478 -57.6914 33.4157 903.45 -61.5106 -21.2168 -93.8354 -805.577 PRESSAVG: 2391600 703.534 165.855 -9.86795 165.855 463.239 -16.1561 -2.55667 -29.0466 -1233.73 GPRESSAVG: 2391600 712.364 171.4 0.279877 154.145 468.242 -18.7517 -1.18233 -33.0641 -1239.45 ENERGY: 2391600 6326.1178 12293.7966 5049.4265 242.0543 -113525.8518 1288.0711 1.7556 0.0000 35306.9181 -53017.7119 309.3373 -88324.6299 -52832.2722 309.9508 -11896.0530 451.0582 453463.7611 -22.3176 -19.6131 SMD 2391700 -25.2757 -2.48558 -17.0881 0 0 -100.805 PRESSURE: 2391700 -12311.1 136.613 -236.45 136.613 -11910.4 -39.2472 -243.981 -55.0451 -13716.2 GPRESSURE: 2391700 304.947 -148.715 -48.8307 41.0442 516.428 -138.652 -3.04904 -46.8381 -1273.75 PRESSAVG: 2391700 662.173 36.1891 45.5274 36.1891 480.489 20.8976 42.8046 5.2367 -1087.44 GPRESSAVG: 2391700 659.06 33.8756 36.5996 44.0884 481.135 34.2245 50.0253 11.7036 -1082.18 ENERGY: 2391700 6438.2817 12386.7461 5081.0125 251.5160 -113510.4359 1219.0341 1.1078 0.0000 35124.3441 -53008.3935 307.7377 -88132.7377 -52830.1271 309.9143 -12645.9130 -150.7910 453753.3544 18.4066 19.3394 SMD 2391800 -25.5274 -3.4574 -17.3664 0 0 -81.5391 PRESSURE: 2391800 -11681.4 353.33 -220.582 353.33 -12077.3 -228.325 -229.191 -238.756 -13311.1 GPRESSURE: 2391800 611.557 112.605 -268.333 137.289 603.388 1.39276 -239.75 -26.9913 -1462.58 PRESSAVG: 2391800 664.445 143.539 -16.0971 143.539 474.517 -4.20597 -25.5892 -19.129 -1117.3 GPRESSAVG: 2391800 664.96 155.661 -16.316 142.699 467.972 0.282425 -31.2057 -24.9937 -1129.79 ENERGY: 2391800 6456.9888 12158.7294 5041.6504 239.4088 -113263.3224 1170.7361 1.7290 0.0000 35108.6689 -53085.4111 307.6003 -88194.0800 -52902.9229 309.4898 -12356.5922 -82.5440 454644.2728 7.2190 1.0474 SMD 2391900 -26.2752 -3.37619 -17.5895 0 0 -66.1124 PRESSURE: 2391900 -11917.7 614.8 -180.245 614.8 -11413.6 90.1578 -187.226 80.047 -13140.7 GPRESSURE: 2391900 668.234 71.5602 -51.0541 189.913 923.563 -39.2084 -244.05 214.914 -892.971 PRESSAVG: 2391900 675.439 10.694 -21.671 10.694 363.557 -28.985 -27.9183 -39.6901 -1031.22 GPRESSAVG: 2391900 677.151 4.56462 -22.4111 6.98541 363.262 -44.9376 -34.6598 -35.2676 -1024.29 ENERGY: 2391900 6344.2465 12217.3529 5055.5999 249.9278 -113427.2062 1089.5747 3.7451 0.0000 35338.8743 -53127.8852 309.6172 -88466.7595 -52930.4764 309.2371 -12157.3351 232.9419 453690.9020 2.5915 5.3727 SMD 2392000 -25.8998 -3.02101 -17.685 0 0 -59.5463 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2392000 -11729.2 166.082 -517.068 166.082 -11494.2 -114.845 -527.616 -119.114 -13487.6 GPRESSURE: 2392000 586.457 -31.4243 -342.49 -84.7343 771.555 16.2537 -310.033 -162.413 -1128.47 PRESSAVG: 2392000 669.74 159.359 -145.944 159.359 510.287 63.1172 -136.049 51.1643 -1206.71 GPRESSAVG: 2392000 665.699 155.77 -142.978 162.338 509.996 76.1275 -136.268 49.3749 -1205.74 TIMING: 2392000 CPU: 55646.7, 0.0231415/step Wall: 55646.7, 0.0231415/step, 23.1929 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2392000 6485.9035 12182.7003 5065.1009 263.7164 -113557.2813 1206.7765 3.4636 0.0000 35194.0775 -53155.5427 308.3486 -88349.6202 -52977.1483 308.9797 -12237.0156 76.5143 454195.0890 -8.8957 -10.0164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2392000 WRITING COORDINATES TO DCD FILE AT STEP 2392000 WRITING COORDINATES TO RESTART FILE AT STEP 2392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2392000 FINISHED WRITING RESTART VELOCITIES SMD 2392100 -24.5871 -2.76267 -17.6375 0 0 -62.911 PRESSURE: 2392100 -11221.4 416.14 213.624 416.14 -10492.3 457.37 198.324 448.389 -12881.4 GPRESSURE: 2392100 881.991 182.375 234.719 219.707 1057.4 377.399 211.62 436.071 -1015.27 PRESSAVG: 2392100 549.577 89.7657 -21.7033 89.7657 662.917 62.0592 -31.5683 53.5078 -1242.17 GPRESSAVG: 2392100 546.458 89.0659 -20.2797 82.6337 660.991 61.9471 -27.8516 41.1264 -1244.85 ENERGY: 2392100 6360.0425 12228.7094 5034.0429 243.0209 -113290.8106 1022.0231 2.1481 0.0000 35251.9729 -53148.8507 308.8559 -88400.8236 -52963.9086 308.6034 -11531.7149 308.0424 454416.6237 -9.8936 -12.4664 SMD 2392200 -24.4703 -2.3372 -17.8963 0 0 -45.0048 PRESSURE: 2392200 -11931 308.225 -453.45 308.225 -11380.3 188.342 -458.929 167.084 -14065.3 GPRESSURE: 2392200 82.8193 15.8483 -59.6423 100.485 34.2015 64.1492 -259.8 132.515 -1923.46 PRESSAVG: 2392200 544.837 -65.1111 -41.6695 -65.1111 647.907 216.94 -56.1049 204.744 -1223.89 GPRESSAVG: 2392200 545.316 -67.4007 -48.3369 -47.1292 652.526 198.805 -53.3206 212.075 -1217.89 ENERGY: 2392200 6418.4445 12284.8802 5026.6303 246.8889 -112807.5749 727.6655 2.2344 0.0000 34968.3221 -53132.5089 306.3707 -88100.8310 -52949.0871 308.2556 -12458.8951 -602.1467 456753.2874 -10.3802 -6.6838 LDB: ============= START OF LOAD BALANCING ============== 55695.8 LDB: ============== END OF LOAD BALANCING =============== 55695.8 SMD 2392300 -25.2709 -2.65578 -17.7796 0 0 -53.1768 PRESSURE: 2392300 -11335 -23.4322 -260.131 -23.4322 -11094.8 394.604 -286.983 382.775 -13532.5 GPRESSURE: 2392300 872.64 -137.179 -25.5479 -72.9572 816.824 143.774 -180.002 171.218 -1177.81 PRESSAVG: 2392300 571.387 91.1986 -31.3048 91.1986 568.808 33.8522 -52.9651 17.6028 -1174.51 GPRESSAVG: 2392300 580.702 93.2571 -31.5916 85.5903 572.144 33.3122 -44.9013 33.2109 -1170.64 ENERGY: 2392300 6363.5680 12300.5729 4975.7287 231.8231 -113393.3997 990.6515 2.9720 0.0000 35421.9026 -53106.1808 310.3447 -88528.0834 -52914.8609 308.9885 -11987.4624 170.5515 454839.5688 -11.4372 -5.9307 LDB: ============= START OF LOAD BALANCING ============== 55698.1 LDB: TIME 55698.1 LOAD: AVG 1.552 MAX 1.59555 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26612 LDB: TIME 55698.1 LOAD: AVG 1.552 MAX 1.59555 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26612 LDB: ============== END OF LOAD BALANCING =============== 55698.1 SMD 2392400 -26.4807 -2.83184 -17.434 0 0 -77.2614 PRESSURE: 2392400 -11490.8 308.042 -156.752 308.042 -11556.8 402.391 -134.786 377.663 -13685.5 GPRESSURE: 2392400 740.815 269.587 -142.127 192.491 534.471 224.961 -104.346 269.171 -1644.27 PRESSAVG: 2392400 775.598 16.485 10.4976 16.485 516.024 68.6028 -6.46257 53.3828 -1260.15 GPRESSAVG: 2392400 769.143 13.1933 9.4667 5.95511 518.86 74.8106 -20.6951 50.6282 -1264.38 ENERGY: 2392400 6462.1358 12156.7006 5036.6577 252.4464 -113505.2375 1091.9508 2.0264 0.0000 35396.5504 -53106.7694 310.1226 -88503.3198 -52917.3228 309.9658 -12244.3572 -122.9962 455592.9418 10.4914 7.8756 SMD 2392500 -25.9388 -3.01203 -17.1111 0 0 -99.7682 PRESSURE: 2392500 -11644.9 -180.91 289.361 -180.91 -12297.4 155.615 278.73 137.136 -13973.3 GPRESSURE: 2392500 624.571 -85.0969 363.362 -8.35772 34.6627 114.95 317.135 170.15 -1702.26 PRESSAVG: 2392500 763.386 -77.3701 40.773 -77.3701 457.244 38.1264 37.5732 20.1856 -1208.85 GPRESSAVG: 2392500 766.063 -69.3151 36.9337 -64.1643 461.771 46.2355 41.0189 13.2555 -1208.13 ENERGY: 2392500 6427.9023 12227.4040 5063.8893 265.4900 -113292.6037 997.1772 2.0275 0.0000 35274.9926 -53033.7207 309.0575 -88308.7133 -52848.2146 309.5524 -12638.5115 -347.6764 456263.2077 3.9268 6.5668 SMD 2392600 -25.2815 -3.01966 -17.4567 0 0 -75.8218 PRESSURE: 2392600 -11611.4 -105.376 -143.6 -105.376 -12292.5 398.802 -157.511 382.117 -14194.1 GPRESSURE: 2392600 705.946 -90.1281 11.0859 66.2611 186.865 401.975 44.5089 286.764 -1689.03 PRESSAVG: 2392600 774.955 -56.4963 41.8376 -56.4963 463.16 151.429 29.2836 134.331 -1269.28 GPRESSAVG: 2392600 785.388 -66.8027 45.5973 -55.2726 456.28 144.673 33.9964 138.041 -1261.33 ENERGY: 2392600 6502.9355 12198.8095 5093.8881 269.1651 -113395.5700 1108.0824 1.9536 0.0000 35177.3527 -53043.3831 308.2021 -88220.7358 -52856.7347 309.3235 -12699.3513 -265.4063 455529.2704 -10.3885 -6.5545 SMD 2392700 -24.9819 -2.49429 -17.7496 0 0 -55.5411 PRESSURE: 2392700 -11666.7 176.65 19.4674 176.65 -11931.8 463.82 -5.05116 449.075 -13775.9 GPRESSURE: 2392700 779.039 137.317 61.2108 207.559 416.945 309.719 -10.5196 386.858 -1153.81 PRESSAVG: 2392700 825.079 -95.2181 76.4828 -95.2181 387.383 166.461 53.6986 152.824 -1234.22 GPRESSAVG: 2392700 810.389 -87.4539 81.1852 -107.536 387.841 164.896 52.1687 148.761 -1250.5 ENERGY: 2392700 6417.5233 12294.0927 5083.1867 232.5204 -113947.7810 1416.4606 2.6602 0.0000 35409.8304 -53091.5066 310.2389 -88501.3370 -52903.8210 309.3724 -12458.1607 14.0570 454744.3825 -7.2517 -17.4218 SMD 2392800 -24.7449 -2.32399 -17.8074 0 0 -51.5954 PRESSURE: 2392800 -11017.8 -161.448 77.065 -161.448 -11687.3 95.4879 52.4012 79.4032 -13413.2 GPRESSURE: 2392800 1049.03 -48.0719 125.262 20.2706 465.941 182.183 156.762 68.2 -1162.6 PRESSAVG: 2392800 676.25 88.8613 52.9138 88.8613 570.378 140.421 29.8976 121.853 -1201.85 GPRESSAVG: 2392800 684.488 87.0452 44.5592 90.6843 560.882 147.197 28.8536 125.508 -1200.28 ENERGY: 2392800 6366.8587 12284.2014 5109.4512 244.0649 -113549.0820 1324.9569 2.4445 0.0000 35146.4214 -53070.6830 307.9311 -88217.1044 -52883.5946 309.6838 -12039.4319 117.4562 456396.6376 14.9267 15.0292 SMD 2392900 -24.687 -2.32888 -17.4329 0 0 -77.6835 PRESSURE: 2392900 -10861.2 -283.568 -93.2331 -283.568 -11232.2 -62.3042 -107.152 -73.9088 -13472.4 GPRESSURE: 2392900 824.464 -156.293 151.699 -171.854 747.034 70.6212 232.773 232.824 -1438.11 PRESSAVG: 2392900 754.952 105.215 60.4942 105.215 510.609 38.996 41.4256 25.925 -1291.22 GPRESSAVG: 2392900 739.706 95.5332 72.8518 105.567 517.07 51.2683 41.7436 11.8939 -1286.22 ENERGY: 2392900 6408.1675 12137.8075 5014.1643 230.6896 -113456.6666 1212.7676 2.0896 0.0000 35405.8621 -53045.1184 310.2041 -88450.9805 -52858.1396 309.5693 -11855.2686 44.4625 457074.4138 -8.5523 -9.8141 SMD 2393000 -24.9586 -2.48413 -17.3132 0 0 -86.0702 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2393000 -10789.6 -273.683 -23.2515 -273.683 -11110.8 -165.073 -37.5676 -179.369 -13005.8 GPRESSURE: 2393000 1136.33 -116.379 -102.244 -148.121 817.867 -23.8684 63.888 80.8471 -1207.4 PRESSAVG: 2393000 685.704 20.5858 -8.61444 20.5858 446.126 46.5053 -21.9585 32.295 -1217.63 GPRESSAVG: 2393000 691.124 24.587 -18.2185 19.2862 444.753 32.8486 -19.4947 49.3905 -1217.78 TIMING: 2393000 CPU: 55670, 0.0232726/step Wall: 55670, 0.0232726/step, 23.3178 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2393000 6431.2439 12221.2389 5036.0993 225.1606 -113367.1288 1269.5564 2.5196 0.0000 35103.3378 -53077.9723 307.5536 -88181.3101 -52893.4405 309.2429 -11635.3806 248.9339 457382.1577 -28.5994 -27.3023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2393000 WRITING COORDINATES TO DCD FILE AT STEP 2393000 WRITING COORDINATES TO RESTART FILE AT STEP 2393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2393000 FINISHED WRITING RESTART VELOCITIES SMD 2393100 -25.5368 -2.82455 -17.3106 0 0 -86.3234 PRESSURE: 2393100 -11652.2 -98.3703 33.6379 -98.3703 -11831.2 122.681 27.1071 115.798 -13614.8 GPRESSURE: 2393100 413.349 188.684 127.248 12.1489 338.69 388.535 51.6742 240.227 -1531.95 PRESSAVG: 2393100 764.343 31.0307 -121.648 31.0307 583.967 36.5907 -130.442 23.6773 -1281.87 GPRESSAVG: 2393100 782.146 30.4777 -118.049 31.6055 584.129 26.22 -124.524 30.7798 -1282.55 ENERGY: 2393100 6357.7095 12238.2266 5052.3470 263.3769 -113529.9779 1139.8256 1.1749 0.0000 35377.2897 -53100.0277 309.9538 -88477.3174 -52906.7142 308.6247 -12366.0706 -259.9695 456769.2410 22.1479 27.9087 SMD 2393200 -26.2986 -3.15755 -17.9962 0 0 -38.7525 PRESSURE: 2393200 -11339.1 55.6466 -315.044 55.6466 -11180.3 -83.9733 -335.638 -88.3932 -13605.7 GPRESSURE: 2393200 942.989 -82.1439 -125.256 -28.9443 791.216 40.4701 -134.449 135.614 -1031.78 PRESSAVG: 2393200 765.625 29.7103 -113.766 29.7103 436.929 21.6113 -124.669 15.9089 -1287.37 GPRESSAVG: 2393200 768.587 38.2083 -115.403 32.1642 435.868 26.3375 -125.65 7.96313 -1280.63 ENERGY: 2393200 6276.7813 12159.6341 5088.8219 254.8414 -113606.4016 1326.2487 1.9681 0.0000 35405.1123 -53092.9938 310.1976 -88498.1061 -52901.2919 308.6387 -12041.6874 234.1399 455055.4765 -28.2705 -25.3928 SMD 2393300 -26.286 -3.56261 -18.1339 0 0 -29.2574 PRESSURE: 2393300 -11330.8 498.328 -29.1848 498.328 -11544.6 411.631 -60.6002 406.685 -13483.5 GPRESSURE: 2393300 930.027 188.368 83.2121 179.216 836.279 288.726 64.1323 360.623 -953.898 PRESSAVG: 2393300 829.06 35.8723 -104.745 35.8723 451.203 58.4063 -118.981 48.165 -1277.43 GPRESSAVG: 2393300 812.599 23.2846 -108.852 32.6273 460.545 62.4438 -123.152 47.1048 -1288.35 ENERGY: 2393300 6387.9499 12225.6377 5081.2254 241.9096 -113696.7748 1231.0561 2.8815 0.0000 35402.0865 -53124.0281 310.1711 -88526.1147 -52937.8292 309.5177 -12119.6143 270.8025 454612.5193 0.9452 -5.0681 SMD 2393400 -25.923 -3.09525 -17.9218 0 0 -44.0658 PRESSURE: 2393400 -11849.4 -295.157 -477.446 -295.157 -11726.4 32.4292 -510.152 22.6672 -13381.9 GPRESSURE: 2393400 415.837 -206.238 -60.475 -77.3994 460.268 -94.2265 -188.542 19.5904 -1242.74 PRESSAVG: 2393400 682.404 10.0734 -44.5847 10.0734 459.537 122.372 -78.5634 115.579 -1104.25 GPRESSAVG: 2393400 684.168 27.9167 -45.3667 11.8761 447.97 116.042 -73.077 116.786 -1097.28 ENERGY: 2393400 6410.0912 12309.2208 5039.2094 230.8543 -113514.8916 1168.4624 2.6748 0.0000 35320.5482 -53033.8305 309.4567 -88354.3787 -52846.6468 309.7786 -12319.2206 -122.2132 455156.9066 12.5623 11.6205 SMD 2393500 -26.0846 -2.20395 -17.5053 0 0 -73.0717 PRESSURE: 2393500 -11985.3 45.1496 -428.319 45.1496 -11677.6 -93.336 -442.456 -98.9895 -13521.5 GPRESSURE: 2393500 239.924 68.2923 -134.566 70.2496 256.806 75.4406 -56.4744 -144.758 -1738.48 PRESSAVG: 2393500 617.867 -47.7625 -166.179 -47.7625 547.853 36.7871 -190.64 30.7008 -1142.9 GPRESSAVG: 2393500 624.191 -60.559 -157.078 -37.9059 539.116 38.4394 -197.593 36.9824 -1144.94 ENERGY: 2393500 6427.9667 12302.1914 5060.3706 245.6031 -113361.3199 950.6529 1.2285 0.0000 35246.1091 -53127.1975 308.8045 -88373.3067 -52943.3490 309.7178 -12394.8044 -413.9161 456306.7757 7.6067 6.1232 SMD 2393600 -25.5424 -1.75475 -17.561 0 0 -69.2725 PRESSURE: 2393600 -11767.1 133.709 -301.461 133.709 -12028.3 181.968 -311.579 182.98 -12850.3 GPRESSURE: 2393600 593.345 190.938 -78.2874 189.973 94.6924 385.777 45.6315 277.24 -909.849 PRESSAVG: 2393600 641.374 -8.4898 -60.8607 -8.4898 379.623 109.408 -70.9862 106.129 -1095.69 GPRESSAVG: 2393600 639.821 -4.59477 -58.9984 -13.2993 391.03 125.755 -65.4608 98.746 -1095.9 ENERGY: 2393600 6441.1082 12268.1220 4976.1047 247.4921 -113244.8829 1001.2863 0.5087 0.0000 35102.4851 -53207.7759 307.5461 -88310.2611 -53027.0079 308.7251 -12215.2497 -73.9372 455963.4070 -24.8983 -21.6829 SMD 2393700 -25.6949 -1.71314 -18.0859 0 0 -32.8689 PRESSURE: 2393700 -11295.8 148.185 -79.201 148.185 -11483.8 -184.845 -104.047 -179.907 -13038 GPRESSURE: 2393700 995.519 2.76059 -14.1222 -11.7943 787.691 -211.74 -113.854 -66.4521 -749.332 PRESSAVG: 2393700 605.486 -5.34746 -61.5058 -5.34746 448.997 89.845 -79.6905 91.658 -1078.25 GPRESSAVG: 2393700 613.706 -5.8305 -62.168 -13.9626 452.265 76.8854 -97.177 90.5487 -1073.91 ENERGY: 2393700 6350.4834 12431.0073 5002.1870 248.6112 -113857.3361 1363.1065 1.7016 0.0000 35227.8507 -53232.3883 308.6445 -88460.2391 -53043.8750 309.7591 -11939.2073 344.6259 455529.6144 -7.9225 -2.6473 SMD 2393800 -26.2211 -2.56722 -18.2295 0 0 -22.9594 PRESSURE: 2393800 -12208.5 -307.295 294.738 -307.295 -12430.7 1.70857 280.601 6.75871 -13729.5 GPRESSURE: 2393800 285.737 -140.121 317.792 -96.2128 5.65165 174.771 73.1033 339.36 -1457.38 PRESSAVG: 2393800 654.188 18.8832 -72.0046 18.8832 440.877 115.249 -77.9869 118.412 -1073.43 GPRESSAVG: 2393800 649.247 21.8592 -60.1019 21.9913 441.498 116.174 -65.1758 113.22 -1074.91 ENERGY: 2393800 6334.8641 12138.2255 5020.8379 249.9411 -113244.7551 1053.9387 1.4000 0.0000 35211.3946 -53234.1533 308.5003 -88445.5478 -53046.8542 308.3751 -12789.5704 -388.6634 457452.5428 7.2117 5.2782 SMD 2393900 -26.2676 -2.77865 -18.6156 0 -0 3.79675 PRESSURE: 2393900 -11609.1 110.339 -23.7757 110.339 -12202.4 -231.908 -49.2423 -223.92 -13342.4 GPRESSURE: 2393900 779.929 46.2908 77.1342 149.057 591.292 -101.617 -170.215 -77.0097 -1160.25 PRESSAVG: 2393900 686.684 -67.7378 7.86387 -67.7378 384.916 53.9834 -14.8086 61.6185 -1089.72 GPRESSAVG: 2393900 680.928 -68.8096 -10.1616 -62.4097 388.909 52.5951 -14.0482 62.8981 -1098.43 ENERGY: 2393900 6391.3778 12261.9468 5069.5803 250.7113 -113877.8427 1415.0032 1.6044 0.0000 35217.3750 -53270.2439 308.5527 -88487.6189 -53092.8565 308.6771 -12384.6394 70.3231 455682.7618 -6.0386 -9.5297 SMD 2394000 -26.1373 -2.76745 -18.5653 0 -0 0.23156 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2394000 -11275.6 -27.9378 -108.803 -27.9378 -11885.6 258.647 -142.615 263.984 -12845.6 GPRESSURE: 2394000 947.84 -149.798 90.5799 -55.3069 607.83 66.796 -199.342 5.34582 -592.249 PRESSAVG: 2394000 805.91 -7.70156 -34.8611 -7.70156 457.241 82.7105 -59.6408 88.7109 -1234.76 GPRESSAVG: 2394000 805.617 -3.28763 -31.641 -21.2553 448.872 79.0398 -67.5757 86.7432 -1233.71 TIMING: 2394000 CPU: 55693.2, 0.0232264/step Wall: 55693.2, 0.0232264/step, 23.2651 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2394000 6360.5801 12311.6399 5111.9359 231.7692 -113626.6216 1415.3492 2.9510 0.0000 34993.6245 -53198.7719 306.5924 -88192.3964 -53010.1547 309.0845 -12002.2872 321.1406 454891.9986 9.4641 6.9255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2394000 WRITING COORDINATES TO DCD FILE AT STEP 2394000 WRITING COORDINATES TO RESTART FILE AT STEP 2394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2394000 FINISHED WRITING RESTART VELOCITIES SMD 2394100 -26.1566 -2.37598 -18.3904 0 0 -11.9888 PRESSURE: 2394100 -10839 11.1638 -106.178 11.1638 -11689.5 181.988 -127.61 182.529 -12962.8 GPRESSURE: 2394100 1031.64 63.0857 144.149 48.3017 358.153 -62.7971 14.3445 -29.5993 -1150.56 PRESSAVG: 2394100 780.102 37.4979 -11.5599 37.4979 297.867 -26.221 -39.986 -21.9552 -1151.37 GPRESSAVG: 2394100 775.675 45.4172 -4.51324 49.4806 297.692 -30.0986 -29.3919 -12.3688 -1146.77 ENERGY: 2394100 6309.9294 12304.2832 5057.6945 251.5564 -113762.3916 1402.0092 2.4105 0.0000 35189.3296 -53245.1787 308.3070 -88434.5083 -53053.1466 308.6290 -11830.4250 79.7426 454634.3921 -24.4683 -24.4678 SMD 2394200 -25.6329 -2.53332 -17.9377 0 0 -43.5158 PRESSURE: 2394200 -11124.1 7.90765 -159.062 7.90765 -11667 274.853 -181.014 281.888 -12849.6 GPRESSURE: 2394200 819.238 95.6598 -58.7336 108.562 303.604 267.641 -315.943 197.408 -998.428 PRESSAVG: 2394200 825.835 -26.6709 7.9686 -26.6709 524.292 111.053 -10.7954 113.129 -1295.62 GPRESSAVG: 2394200 829.343 -37.8536 12.2421 -30.7576 527.286 114.497 -20.6809 102.704 -1305.02 ENERGY: 2394200 6334.8855 12314.4281 5033.3626 240.1609 -113596.6955 1203.5110 2.5602 0.0000 35296.4433 -53171.3439 309.2455 -88467.7872 -52982.6264 308.9917 -11880.2511 41.4712 454990.1972 18.1702 17.2019 SMD 2394300 -25.0632 -2.35673 -18.1755 0 0 -27.0611 PRESSURE: 2394300 -11608.3 -258.774 -4.91581 -258.774 -11966.4 -95.9459 -32.6516 -81.5473 -13195.5 GPRESSURE: 2394300 745.753 -361.439 79.1785 -266.163 367.053 -191.644 -33.3857 -113.016 -1082.17 PRESSAVG: 2394300 823.056 -19.1014 -29.9007 -19.1014 325.7 43.2434 -55.3509 53.0826 -1139.86 GPRESSAVG: 2394300 830.579 -24.1063 -44.6625 -18.5535 333.4 51.4674 -54.3386 57.7966 -1132.61 ENERGY: 2394300 6309.5734 12326.1953 5046.2303 245.1201 -113514.1184 1189.8860 2.7112 0.0000 35282.1384 -53112.2637 309.1202 -88394.4021 -52925.9678 309.6206 -12256.7485 10.2129 454075.3451 2.9662 10.4557 SMD 2394400 -25.1517 -2.29663 -18.136 0 0 -29.8748 PRESSURE: 2394400 -11783.5 142.625 148.755 142.625 -11877.6 -84.7442 107.519 -83.7281 -12935.6 GPRESSURE: 2394400 652.799 87.0229 72.9849 21.7738 519.769 144.138 77.9444 -179.454 -762.576 PRESSAVG: 2394400 756.114 -101.939 0.768352 -101.939 320.425 15.7447 -33.6301 24.1946 -1117.75 GPRESSAVG: 2394400 752.297 -104.052 3.51644 -101.175 318.374 10.8934 -27.1892 38.4997 -1105.26 ENERGY: 2394400 6387.2524 12207.6331 5108.9962 267.2064 -113498.0849 1207.4576 4.1500 0.0000 35122.8229 -53192.5665 307.7243 -88315.3893 -53010.1630 309.2453 -12198.8939 136.6640 455037.3141 -13.7365 -11.5302 SMD 2394500 -26.0041 -1.92893 -17.996 0 0 -39.6736 PRESSURE: 2394500 -12278.2 -69.1883 389.106 -69.1883 -12176 43.1728 378.193 47.5519 -13548.8 GPRESSURE: 2394500 449.724 103.224 285.136 156.015 117.268 247.502 264.401 43.41 -1306.53 PRESSAVG: 2394500 780.582 -71.7668 45.4008 -71.7668 402.529 65.2019 7.96768 69.5166 -1110.42 GPRESSAVG: 2394500 779.47 -67.5331 46.5651 -77.4208 394.009 60.1832 -0.515902 59.8941 -1110.29 ENERGY: 2394500 6504.0902 12359.1777 5062.1762 254.3742 -113312.7223 933.3775 3.2778 0.0000 35008.2677 -53187.9808 306.7207 -88196.2485 -53009.3981 308.5473 -12667.6630 -246.5118 455812.9366 24.2312 21.0631 SMD 2394600 -25.7279 -2.32594 -17.9073 0 0 -45.9068 PRESSURE: 2394600 -11192.7 -5.34001 44.8293 -5.34001 -12296.4 -250.647 16.1203 -232.863 -13827.9 GPRESSURE: 2394600 901.181 -13.0283 146.764 35.8235 120.383 -108.761 116.607 -70.7351 -1491.76 PRESSAVG: 2394600 797.59 -60.0907 6.60662 -60.0907 290.076 -1.51374 -7.44609 3.64169 -1104.53 GPRESSAVG: 2394600 792.533 -48.995 13.5727 -49.4762 297.854 5.34429 -6.66689 4.8281 -1111.12 ENERGY: 2394600 6452.8122 12355.5898 5098.1895 263.7520 -113517.4368 1218.7629 3.5498 0.0000 34950.0618 -53174.7189 306.2107 -88124.7807 -53000.1080 308.5996 -12438.9857 -156.7320 454957.7744 -5.6220 -6.9124 SMD 2394700 -25.1415 -2.89936 -18.0005 0 0 -39.5005 PRESSURE: 2394700 -11516.4 73.8652 189.131 73.8652 -11021.9 13.4446 153.012 25.0348 -13123.4 GPRESSURE: 2394700 706.946 94.3836 272.441 33.6131 853.492 -241.917 350.194 -31.6484 -1124.67 PRESSAVG: 2394700 894.503 53.2797 170.367 53.2797 370.814 -34.4786 139.441 -19.0748 -1162.58 GPRESSAVG: 2394700 895.032 49.1078 161.144 55.3447 358.73 -31.404 139.064 -15.063 -1167.04 ENERGY: 2394700 6329.9414 12307.9788 5084.3397 256.8171 -113385.4786 1118.3507 3.4631 0.0000 35202.7704 -53081.8174 308.4248 -88284.5878 -52900.6346 309.0889 -11887.2319 145.2562 455286.3092 34.2444 28.9078 SMD 2394800 -24.8421 -2.42105 -18.2587 0 0 -21.6316 PRESSURE: 2394800 -11301 13.7355 -118.152 13.7355 -11506.7 -201.51 -147.86 -193.519 -13252.7 GPRESSURE: 2394800 1149.45 38.8512 -13.9842 -43.0858 506.971 -201.083 -4.84609 -186.247 -1233.08 PRESSAVG: 2394800 842.792 -48.1351 150.004 -48.1351 420.114 -25.3303 117.174 -16.119 -1242.22 GPRESSAVG: 2394800 852.63 -54.6447 154.633 -50.7101 419.726 -23.4939 116.805 -25.2803 -1244.81 ENERGY: 2394800 6345.2581 12280.5001 5117.5321 271.9565 -113554.4905 1314.8563 2.3179 0.0000 35138.1402 -53083.9294 307.8585 -88222.0697 -52902.6089 309.2216 -12020.1693 141.1117 455259.6092 6.8941 9.1806 SMD 2394900 -24.9701 -2.00632 -18.2097 0 0 -25.1053 PRESSURE: 2394900 -11228.4 -59.9962 -33.4421 -59.9962 -10883.4 -76.5774 -58.3521 -68.0878 -12929.7 GPRESSURE: 2394900 963.902 -74.4013 -47.3766 -157.471 974.353 -20.3027 -153.281 -110.953 -824.848 PRESSAVG: 2394900 689.308 8.82787 134.936 8.82787 426.407 -6.28303 102.534 -1.12241 -1154.05 GPRESSAVG: 2394900 687.503 4.15089 134.403 6.66556 425.116 -6.44655 103.906 1.50559 -1152.03 ENERGY: 2394900 6238.0954 12290.5155 5066.4538 245.2214 -113592.5795 1312.6809 2.1762 0.0000 35353.5297 -53083.9067 309.7456 -88437.4364 -52888.6928 309.1231 -11680.5069 371.1356 455280.5368 -12.7781 -13.1353 SMD 2395000 -25.5867 -1.98031 -17.8601 0 0 -49.4628 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2395000 -11352.9 190.702 31.5931 190.702 -11611.7 -121.798 11.5202 -113.841 -13451.9 GPRESSURE: 2395000 592.569 49.3904 123.918 67.6325 329.373 28.6551 42.7224 -45.4599 -1396.48 PRESSAVG: 2395000 815.77 -49.2471 176.442 -49.2471 499.532 86.4307 154.566 96.9372 -1224.13 GPRESSAVG: 2395000 810.178 -49.932 169.512 -39.5465 507.882 83.7859 159.505 97.2537 -1218.3 TIMING: 2395000 CPU: 55716.4, 0.0231838/step Wall: 55716.4, 0.0231838/step, 23.216 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2395000 6429.0637 12249.4889 5084.6309 248.6553 -113471.0379 1307.6584 2.9738 0.0000 35112.1518 -53036.4152 307.6308 -88148.5670 -52856.0686 309.0005 -12138.8310 -158.1806 455597.6821 30.3906 33.2526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2395000 WRITING COORDINATES TO DCD FILE AT STEP 2395000 WRITING COORDINATES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART VELOCITIES SMD 2395100 -25.9901 -1.67483 -17.8272 0 0 -51.8177 PRESSURE: 2395100 -11187.9 438.735 61.3433 438.735 -11940.7 -104.282 76.5658 -99.5685 -13161.7 GPRESSURE: 2395100 1032.47 272.156 -11.5755 48.6205 566.719 141.883 80.1621 -38.2077 -999.151 PRESSAVG: 2395100 875.317 -27.011 91.5653 -27.011 353.072 46.7234 94.5848 53.5759 -1335.19 GPRESSAVG: 2395100 878.176 -15.885 86.7087 -37.6395 356.818 42.4247 102.996 48.9523 -1333.86 ENERGY: 2395100 6311.7980 12343.1113 5026.9726 278.2690 -113544.4247 1293.7596 3.1311 0.0000 35119.8155 -53167.5677 307.6980 -88287.3832 -52977.9792 309.1075 -12096.7563 200.0121 455181.1530 -35.6002 -32.9556 SMD 2395200 -25.2611 -2.03262 -18.1346 0 0 -30.5306 PRESSURE: 2395200 -11625 191.14 21.4799 191.14 -11551 -321.791 7.79647 -300.218 -12871.8 GPRESSURE: 2395200 390.589 54.8478 71.7845 10.2532 636.936 -122.938 -66.1248 -151.725 -899.914 PRESSAVG: 2395200 846.956 57.1623 106.251 57.1623 354.961 7.26127 91.9468 25.4397 -1160.63 GPRESSAVG: 2395200 847.601 63.7047 120.294 44.8439 354.766 14.3106 84.4357 25.5249 -1166.85 ENERGY: 2395200 6367.7972 12405.0963 5049.1324 258.0853 -113394.7961 1159.6447 2.4890 0.0000 35056.9816 -53095.5696 307.1475 -88152.5512 -52907.7405 308.5667 -12015.9249 42.5369 455738.9355 13.7637 11.8397 SMD 2395300 -24.9685 -2.33726 -18.3859 0 0 -13.1365 PRESSURE: 2395300 -11220.5 44.545 28.4962 44.545 -11812.1 -317.217 21.482 -299.743 -13009.8 GPRESSURE: 2395300 888.697 -106.716 72.0294 -30.9597 651.628 -110.368 62.953 -186.076 -943.815 PRESSAVG: 2395300 790.647 20.2944 -140.289 20.2944 334.387 -49.275 -153.603 -28.5279 -1120.58 GPRESSAVG: 2395300 786.847 0.737759 -145.597 29.7108 335.646 -49.0307 -155.892 -13.215 -1116.1 ENERGY: 2395300 6330.1130 12273.8067 5090.9631 252.6194 -113466.7281 1302.2452 2.1651 0.0000 35099.0428 -53115.7727 307.5160 -88214.8156 -52929.6431 308.9400 -12014.1656 198.8369 455600.5426 1.4846 2.1315 SMD 2395400 -24.8447 -2.46271 -17.7529 0 0 -57.1862 PRESSURE: 2395400 -11815 -50.064 22.0284 -50.064 -12367.3 -25.7554 17.0015 -13.577 -14334.2 GPRESSURE: 2395400 430.971 -295.327 -71.4033 -41.9935 -151.002 41.9105 -35.344 135.767 -1953.54 PRESSAVG: 2395400 843.034 40.4279 -1.6536 40.4279 434.681 20.9163 -8.50857 35.489 -1264.07 GPRESSAVG: 2395400 849.935 57.5635 -4.26348 40.9318 433.986 11.5668 -5.33782 21.3722 -1270.62 ENERGY: 2395400 6364.2176 12303.4198 5052.2791 241.3641 -113357.9503 1206.7914 2.9018 0.0000 35074.5452 -53112.4313 307.3014 -88186.9765 -52926.1020 308.6582 -12838.8492 -557.8584 454751.8277 4.5471 4.4331 SMD 2395500 -24.6099 -2.63357 -16.971 0 0 -111.587 PRESSURE: 2395500 -11095.7 579.805 -427.128 579.805 -11409.6 -385.068 -430.749 -374.058 -13097.5 GPRESSURE: 2395500 1120.91 160.318 -85.8226 155.522 574.296 -175.818 -128.245 -14.5199 -979.125 PRESSAVG: 2395500 851.956 86.0072 -74.4275 86.0072 411.276 -45.8682 -79.5479 -34.4436 -1181.66 GPRESSAVG: 2395500 849.402 81.195 -68.9335 85.5576 405.919 -40.5804 -82.8537 -22.9841 -1183.44 ENERGY: 2395500 6371.5518 12336.2299 5092.2629 245.4490 -113473.6482 1228.7411 3.2669 0.0000 35074.3208 -53121.8258 307.2994 -88196.1466 -52932.2536 309.0511 -11867.6187 238.6945 454405.1626 27.1892 23.9595 SMD 2395600 -24.8393 -2.62203 -16.9334 0 0 -114.267 PRESSURE: 2395600 -11603.1 155.077 -342.108 155.077 -11959.3 308.811 -346.218 320.209 -13301.9 GPRESSURE: 2395600 599.466 -7.26803 -53.8475 44.1207 211.144 485.946 -87.9923 233.999 -1213.56 PRESSAVG: 2395600 852.78 85.45 -10.8252 85.45 374.285 -14.4027 -18.6466 -5.82442 -1173.19 GPRESSAVG: 2395600 849.315 73.8324 -11.635 90.8498 372.727 -18.1959 -10.2888 -17.9223 -1163.18 ENERGY: 2395600 6364.6290 12289.3827 5086.6335 285.2212 -113380.8886 1144.6687 1.4578 0.0000 35060.5871 -53148.3086 307.1791 -88208.8957 -52966.2096 308.7099 -12288.1062 -134.3155 454535.4313 17.9587 19.6214 SMD 2395700 -24.9083 -2.41396 -17.3922 0 0 -82.4602 PRESSURE: 2395700 -11671.7 -41.612 -406.384 -41.612 -11880 -67.5367 -414.845 -53.5628 -13363 GPRESSURE: 2395700 595.766 -41.8771 -368.659 -107.217 546.096 10.9217 -226.836 -3.93165 -1185.13 PRESSAVG: 2395700 780.135 -0.0380648 -32.4653 -0.0380648 418.514 56.4429 -36.6249 68.6236 -1229.54 GPRESSAVG: 2395700 780.125 4.26919 -31.5817 -1.40756 422.876 63.0613 -40.9843 72.4746 -1229.16 ENERGY: 2395700 6406.6662 12315.0382 5075.9280 263.8788 -113286.2877 983.5622 1.3748 0.0000 35156.5664 -53083.2732 308.0200 -88239.8396 -52899.3076 308.4696 -12304.9037 -14.4212 455030.8891 -10.2974 -8.7207 SMD 2395800 -25.3774 -2.22718 -17.8769 0 0 -48.853 PRESSURE: 2395800 -11638.9 89.9221 107.322 89.9221 -12154 213.048 107.178 220.095 -13727.3 GPRESSURE: 2395800 345.862 -115.857 18.788 -64.1364 -62.8658 103.024 38.0977 96.4612 -1421.93 PRESSAVG: 2395800 748.361 -26.578 59.9436 -26.578 416.028 30.5789 52.3812 43.0049 -1185.03 GPRESSAVG: 2395800 742.277 -15.1336 48.9267 -35.2753 415.27 28.5377 54.142 44.5008 -1186.85 ENERGY: 2395800 6366.6872 12227.6592 5112.1709 265.1967 -113183.8571 936.1655 0.9518 0.0000 35260.5843 -53014.4414 308.9313 -88275.0257 -52825.7076 308.5295 -12506.7247 -379.6462 455673.7348 -6.8798 -9.7673 SMD 2395900 -25.7996 -2.04624 -18.438 0 0 -9.93814 PRESSURE: 2395900 -11684.9 357.021 -380.734 357.021 -11699.9 -163.506 -385.882 -152.029 -14025.5 GPRESSURE: 2395900 620.628 130.698 -151.878 -57.3704 307.516 6.0219 -95.0608 -156.035 -1601.9 PRESSAVG: 2395900 780.643 153.478 28.6468 153.478 437.167 64.2953 30.1327 73.1255 -1117.77 GPRESSAVG: 2395900 788.527 141.426 36.1858 154.184 432.391 62.1145 17.7374 77.3981 -1122.53 ENERGY: 2395900 6292.8116 12405.1367 5109.4235 257.9450 -113616.1548 1293.7499 1.5649 0.0000 35181.4784 -53074.0449 308.2382 -88255.5233 -52881.0097 309.0652 -12470.0958 -224.5854 455341.8266 33.3466 32.7971 SMD 2396000 -26.0703 -1.93683 -19.0967 0 -0 35.7614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2396000 -11531.5 79.8095 -48.2543 79.8095 -11225.2 -26.9039 -28.372 -25.2421 -12476.8 GPRESSURE: 2396000 1102.19 62.8306 -3.71351 -17.2883 954.147 100.727 79.5697 47.7599 -120.322 PRESSAVG: 2396000 687.993 96.2233 9.66549 96.2233 438.91 -34.8702 8.78898 -22.508 -1182.82 GPRESSAVG: 2396000 693.864 101.999 7.31609 97.7829 445.278 -31.5736 19.3901 -24.512 -1176.53 TIMING: 2396000 CPU: 55739.7, 0.0232648/step Wall: 55739.7, 0.0232648/step, 23.2907 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2396000 6386.4450 12315.8976 5096.5960 228.3692 -113721.1295 1492.1461 1.1262 0.0000 35153.3276 -53047.2219 307.9916 -88200.5495 -52866.1727 309.1070 -11744.4577 645.3390 454478.3303 -18.6393 -12.4615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2396000 WRITING COORDINATES TO DCD FILE AT STEP 2396000 WRITING COORDINATES TO RESTART FILE AT STEP 2396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2396000 FINISHED WRITING RESTART VELOCITIES SMD 2396100 -25.718 -2.02534 -18.997 0 -0 28.7647 PRESSURE: 2396100 -11619.7 199.51 206.24 199.51 -11632.6 93.7145 201.007 101.852 -13289.9 GPRESSURE: 2396100 625.802 159.474 116.552 247.846 370.649 68.2597 218.183 31.5538 -1479.23 PRESSAVG: 2396100 749.74 93.6756 51.7116 93.6756 505.867 2.65136 59.1724 7.23652 -1229.47 GPRESSAVG: 2396100 747.122 96.3147 49.1789 100.225 497.812 -1.10695 57.8402 9.8954 -1231.36 ENERGY: 2396100 6344.7810 12350.1804 5030.5766 261.4386 -113655.6550 1342.8622 1.1017 0.0000 35258.7400 -53065.9744 308.9152 -88324.7144 -52877.3029 309.7177 -12180.7558 -160.9265 455387.6625 8.7120 4.5237 SMD 2396200 -25.4101 -2.02455 -18.7014 0 -0 8.15531 PRESSURE: 2396200 -11823.7 115.11 -144.314 115.11 -11818.2 -26.458 -152.823 -18.7971 -13233.6 GPRESSURE: 2396200 737.296 187.565 12.7249 51.002 743.181 -41.7102 -24.6511 -87.0188 -1297.4 PRESSAVG: 2396200 701.842 31.1004 1.41981 31.1004 407.137 -39.4664 -3.54257 -30.8586 -1118.69 GPRESSAVG: 2396200 696.754 24.3432 14.04 34.0973 420.591 -38.2333 -9.14084 -34.2482 -1122.98 ENERGY: 2396200 6306.0610 12312.4050 5109.9274 254.4227 -113340.4987 1029.9573 1.6413 0.0000 35323.5969 -53002.4871 309.4834 -88326.0840 -52815.1853 308.9217 -12291.8281 61.0270 454271.1613 -3.2367 -1.8794 LDB: ============= START OF LOAD BALANCING ============== 55788.7 LDB: ============== END OF LOAD BALANCING =============== 55788.7 SMD 2396300 -25.7283 -2.41336 -18.4173 0 0 -11.6547 PRESSURE: 2396300 -11458.4 -52.8493 -62.6078 -52.8493 -11673.3 -381.362 -74.9294 -378.717 -13310.7 GPRESSURE: 2396300 919.685 -85.113 43.2537 259.8 299.383 -123.353 -108.575 -171.482 -1221.93 PRESSAVG: 2396300 713.975 -26.0786 23.3293 -26.0786 461.944 -62.2451 13.554 -57.617 -1151.33 GPRESSAVG: 2396300 713.587 -27.3342 20.7262 -9.42598 459.193 -50.7504 8.08168 -59.1394 -1155.66 ENERGY: 2396300 6296.7901 12428.3053 5064.3568 261.1136 -113483.5989 1180.8714 1.6082 0.0000 35284.8831 -52965.6705 309.1442 -88250.5535 -52780.7811 310.1699 -12147.4808 -0.9535 453339.9135 8.1955 5.7079 LDB: ============= START OF LOAD BALANCING ============== 55791.1 LDB: TIME 55791.1 LOAD: AVG 1.53942 MAX 1.57987 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25467 LDB: TIME 55791.1 LOAD: AVG 1.53942 MAX 1.57987 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25467 LDB: ============== END OF LOAD BALANCING =============== 55791.1 SMD 2396400 -26.2901 -2.72529 -17.9029 0 0 -47.4637 PRESSURE: 2396400 -11336.4 94.7736 156.124 94.7736 -11810.1 -353.622 152.197 -346.972 -13120.6 GPRESSURE: 2396400 869.958 184.325 4.99779 174.563 193.828 22.0305 218.934 -129.471 -1083.97 PRESSAVG: 2396400 654.679 21.9694 -39.7229 21.9694 459.635 12.6165 -44.0071 17.8864 -1112.45 GPRESSAVG: 2396400 649.403 33.3472 -53.0731 7.56382 458.518 10.6635 -40.814 14.3587 -1106.56 ENERGY: 2396400 6252.3054 12289.0273 5020.2490 246.2813 -113241.3358 1003.1398 2.4469 0.0000 35403.9617 -53023.9244 310.1875 -88427.8861 -52839.8901 308.9102 -12089.0553 -6.7270 454467.2405 0.6218 0.4545 SMD 2396500 -26.0965 -2.54411 -17.9764 0 0 -42.4217 PRESSURE: 2396500 -11435.5 279.057 38.1501 279.057 -11560.2 -336.846 21.3773 -329.369 -13513.1 GPRESSURE: 2396500 925.699 249.494 -35.8743 246.371 582.44 -12.383 -115.22 -14.909 -1274.91 PRESSAVG: 2396500 698.424 73.9543 -56.1252 73.9543 416.065 -22.5523 -69.7245 -14.7199 -1137.86 GPRESSAVG: 2396500 702.411 74.8991 -48.7781 66.7261 419.184 -29.3392 -65.5155 -13.8137 -1136.79 ENERGY: 2396500 6380.3898 12354.0933 5022.0284 243.1520 -113337.3332 1137.3731 1.7007 0.0000 35111.4147 -53087.1811 307.6244 -88198.5959 -52896.5897 309.1220 -12169.6308 77.7419 453993.8332 -7.7905 -5.0660 SMD 2396600 -25.6269 -2.79923 -17.5333 0 0 -73.2762 PRESSURE: 2396600 -11432.4 -12.47 50.3059 -12.47 -10961.9 -332.008 33.1691 -327.243 -14009.2 GPRESSURE: 2396600 635.776 166.587 -66.6324 148.511 789.99 -95.0614 -248.892 27.0529 -1563.04 PRESSAVG: 2396600 722.848 52.7809 27.8592 52.7809 503.762 28.1837 11.8632 32.9996 -1206.07 GPRESSAVG: 2396600 716.641 44.0746 34.0414 58.0535 495.27 23.0047 9.85567 25.7178 -1202.59 ENERGY: 2396600 6304.1823 12250.4732 5035.6137 254.3537 -112998.9959 843.6877 1.8278 0.0000 35218.1826 -53090.6749 308.5598 -88308.8574 -52906.6623 309.5332 -12134.5021 -45.7582 455731.3536 6.8462 3.1087 SMD 2396700 -25.5584 -2.10386 -17.5499 0 0 -72.1926 PRESSURE: 2396700 -11081.8 -168.536 369.816 -168.536 -11442.7 -333.841 344.172 -334.359 -13838.3 GPRESSURE: 2396700 831.89 52.7491 346.529 -1.73531 550.126 -185.404 138.667 -160.5 -1552.63 PRESSAVG: 2396700 579.612 84.5916 54.1247 84.5916 563.115 16.6029 31.9638 19.9243 -1182.48 GPRESSAVG: 2396700 584.887 90.5211 53.8574 87.1562 569.118 27.6011 34.0666 21.6957 -1189.94 ENERGY: 2396700 6322.2107 12307.3138 5069.2535 253.8390 -113379.8282 1095.3812 2.6536 0.0000 35255.2719 -53073.9046 308.8848 -88329.1765 -52883.6302 309.2439 -12120.9212 -56.8720 455570.0849 -13.2524 -11.9782 SMD 2396800 -25.9987 -1.89265 -17.8815 0 0 -49.2229 PRESSURE: 2396800 -11673.1 -67.7539 -79.439 -67.7539 -11583 520.733 -87.6649 512.95 -13420 GPRESSURE: 2396800 501.664 -27.4354 -291.859 -133.178 800.95 386.322 -98.5396 206.657 -1342.34 PRESSAVG: 2396800 607.572 -33.5061 42.3235 -33.5061 516.28 43.0869 28.1163 40.3677 -1188.11 GPRESSAVG: 2396800 618.759 -39.1333 31.6277 -40.393 515.212 29.3629 30.9619 58.4964 -1178.98 ENERGY: 2396800 6414.4526 12324.8515 5018.7710 264.6652 -113573.2743 1178.1164 3.5945 0.0000 35348.3221 -53020.5010 309.7000 -88368.8231 -52836.9776 309.2542 -12225.3808 -13.2436 454869.1006 -21.4186 -15.0028 SMD 2396900 -25.4645 -2.45682 -18.2728 0 0 -22.107 PRESSURE: 2396900 -12048.9 410.891 143.609 410.891 -12031.7 305.316 123.667 307.019 -12989.9 GPRESSURE: 2396900 303.729 413.326 213.396 354.097 365.356 291.791 73.8542 292.414 -1093.75 PRESSAVG: 2396900 627.229 71.6447 50.3026 71.6447 556.456 122.369 24.0025 126.737 -1146.77 GPRESSAVG: 2396900 622.408 72.6867 58.8171 67.5415 557.72 132.928 24.9979 107.3 -1148.91 ENERGY: 2396900 6445.8757 12471.6903 5045.0663 236.1923 -113451.1483 1093.9036 2.7547 0.0000 35192.2310 -52963.4343 308.3324 -88155.6653 -52780.4100 310.3501 -12356.8481 -141.5566 454748.7838 12.3039 10.4045 SMD 2397000 -25.3873 -2.50936 -18.8657 0 -0 19.0167 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2397000 -12017.9 60.5723 42.5659 60.5723 -11618.5 338.499 26.1999 330.344 -13018.6 GPRESSURE: 2397000 626.76 -79.2201 33.5525 83.6107 748.324 311.195 42.934 132.269 -898.876 PRESSAVG: 2397000 690.293 88.5207 -30.6863 88.5207 456.594 67.8584 -47.3165 61.8871 -1131.38 GPRESSAVG: 2397000 689.346 90.2391 -32.3555 89.2334 449.906 55.6638 -51.8545 73.3814 -1136.7 TIMING: 2397000 CPU: 55762.9, 0.0232095/step Wall: 55762.9, 0.0232095/step, 23.2288 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2397000 6397.9405 12409.1574 5093.6101 247.2670 -113273.7658 1042.2383 3.1542 0.0000 35104.5328 -52975.8656 307.5641 -88080.3983 -52791.3390 308.8545 -12218.3513 158.7360 455447.8398 5.1687 0.8518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2397000 WRITING COORDINATES TO DCD FILE AT STEP 2397000 WRITING COORDINATES TO RESTART FILE AT STEP 2397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2397000 FINISHED WRITING RESTART VELOCITIES SMD 2397100 -25.7356 -2.24473 -19.0088 0 -0 28.8886 PRESSURE: 2397100 -11837.6 24.8126 -269.541 24.8126 -12170 106.042 -287.452 101.603 -13350.3 GPRESSURE: 2397100 541.272 137.436 -179.965 18.265 441.916 109.04 -61.2626 47.2834 -1070.73 PRESSAVG: 2397100 698.933 68.1819 -9.49563 68.1819 377.255 95.1229 -29.1243 87.2873 -1158.23 GPRESSAVG: 2397100 701.32 58.5904 -12.12 79.9682 379.464 91.9052 -27.0245 77.4749 -1163.89 ENERGY: 2397100 6449.8472 12455.8332 5051.9890 243.7284 -113419.1570 1081.6823 1.3828 0.0000 35141.1929 -52993.5011 307.8853 -88134.6940 -52815.2101 309.3148 -12452.6305 -29.1815 455357.2156 -27.3463 -27.7006 SMD 2397200 -25.8256 -1.63084 -19.2655 0 -0 46.6567 PRESSURE: 2397200 -12188.4 -293.449 -149.504 -293.449 -11783.3 443.938 -158.449 434.866 -13202.7 GPRESSURE: 2397200 120.776 -152.878 -65.6986 -271.424 498.871 455.439 -127.353 189.209 -1165.44 PRESSAVG: 2397200 680.652 -29.5077 -62.0401 -29.5077 413.789 114.291 -62.7377 103.015 -1110.14 GPRESSAVG: 2397200 675.177 -21.6749 -65.3488 -31.1298 411.459 125.267 -66.6329 102.822 -1100.99 ENERGY: 2397200 6432.4334 12399.0526 5042.9257 242.2506 -113316.7429 1136.0458 1.6366 0.0000 35131.6940 -52930.7042 307.8021 -88062.3982 -52749.6249 309.6191 -12391.4617 -181.9317 456264.1376 -5.2324 -4.7856 SMD 2397300 -25.0016 -1.57659 -19.237 0 -0 44.6046 PRESSURE: 2397300 -11642.8 -114.409 -154.636 -114.409 -11416.5 426.86 -174.023 431.094 -13073.5 GPRESSURE: 2397300 861.454 -150.467 -77.857 -117.794 849.342 248.676 -176.494 248.932 -975.147 PRESSAVG: 2397300 591.84 -40.1116 85.4259 -40.1116 439.401 200.595 64.4436 200.588 -1097.63 GPRESSAVG: 2397300 599.55 -44.4463 94.8338 -44.5087 436.953 206.083 64.0053 193.556 -1100.17 ENERGY: 2397300 6369.5097 12348.8680 5070.6703 242.8686 -113677.9518 1463.6154 1.2115 0.0000 35260.6796 -52920.5287 308.9321 -88181.2083 -52738.9405 309.5648 -12044.2723 245.2161 454986.9176 -22.1303 -21.2206 SMD 2397400 -25.3397 -1.71656 -18.9772 0 -0 26.4866 PRESSURE: 2397400 -12217.6 -65.8418 -337.584 -65.8418 -11508.6 138.687 -343.446 140.047 -13224.2 GPRESSURE: 2397400 584.408 -206.011 -106.541 -159.163 919.899 222.633 -152.852 79.3022 -1201.98 PRESSAVG: 2397400 651.033 26.2194 70.9401 26.2194 576.308 185.676 58.6488 189.732 -1220.36 GPRESSAVG: 2397400 652.75 32.1795 74.5748 32.5382 577.648 178.373 52.5175 196.725 -1219.08 ENERGY: 2397400 6333.3525 12315.2454 5151.4758 231.2903 -113633.9490 1311.3761 1.0380 0.0000 35390.1630 -52900.0078 310.0666 -88290.1708 -52706.1567 310.0316 -12316.7964 100.7757 456195.4331 2.3274 3.7717 SMD 2397500 -25.6157 -1.58163 -18.7529 0 -0 10.8342 PRESSURE: 2397500 -11829.9 -222.109 -123.045 -222.109 -11422.4 166.801 -130.934 172.361 -12926.5 GPRESSURE: 2397500 724.162 -175.189 -50.6421 -196.437 651.765 123.605 -76.8091 138.604 -999.364 PRESSAVG: 2397500 620.094 8.87263 -86.1828 8.87263 574.734 97.5567 -95.3552 103.319 -1163.09 GPRESSAVG: 2397500 607.583 8.54306 -96.675 7.82239 580.368 98.5544 -84.6664 104.067 -1168.89 ENERGY: 2397500 6432.6404 12312.2591 5054.5118 239.6902 -113532.5720 1361.5892 0.8763 0.0000 35196.5440 -52934.4610 308.3702 -88131.0050 -52744.9340 309.8113 -12059.5676 125.5209 455503.6087 10.5788 6.3545 SMD 2397600 -25.6517 -1.23012 -18.4198 0 0 -12.3842 PRESSURE: 2397600 -11917.1 -115.829 -198.887 -115.829 -11859.7 2.21636 -185.18 -2.04919 -13911.3 GPRESSURE: 2397600 459.056 -195.359 -274.311 41.895 366.011 15.5366 -102.481 -101.433 -1628.19 PRESSAVG: 2397600 679.843 -41.7471 -5.6774 -41.7471 540.553 2.19677 -7.10037 5.52096 -1273.6 GPRESSAVG: 2397600 676.507 -31.4811 -5.90999 -48.4686 540.512 2.48544 -20.4984 9.02229 -1268.67 ENERGY: 2397600 6375.1609 12279.0775 5066.5768 255.9364 -113512.6033 1242.0727 0.3306 0.0000 35278.6270 -53014.8214 309.0894 -88293.4484 -52827.3926 308.6613 -12562.6957 -267.7084 456057.7068 -17.7332 -17.2159 SMD 2397700 -25.2351 -1.11771 -18.101 0 0 -34.6 PRESSURE: 2397700 -11417.9 -290.319 -300.761 -290.319 -11642.1 -271.268 -300.073 -276.192 -13260.6 GPRESSURE: 2397700 570.355 -82.0242 -195.155 -51.8102 501.618 -164.168 -216.33 -232.508 -1089.36 PRESSAVG: 2397700 582.526 -35.1021 -54.9119 -35.1021 543.331 39.677 -50.5068 35.3542 -1142.11 GPRESSAVG: 2397700 587.746 -46.2661 -58.8736 -34.7667 541.929 29.2562 -35.576 34.6004 -1142.64 ENERGY: 2397700 6300.9167 12258.1088 5040.9649 260.1201 -113201.0104 1048.4381 0.2521 0.0000 35182.2461 -53109.9635 308.2450 -88292.2096 -52921.0624 308.9613 -12106.8433 -5.7965 455983.6968 -5.4179 -4.3205 SMD 2397800 -24.9308 -1.6241 -17.4386 0 0 -80.6905 PRESSURE: 2397800 -11514.1 -300.682 397.115 -300.682 -11146.4 249.276 390.846 240.406 -13204.2 GPRESSURE: 2397800 939.601 -245.518 153.117 -231.425 831.348 27.9028 307.556 311.414 -944.311 PRESSAVG: 2397800 704.941 -94.5304 -81.6067 -94.5304 565.318 54.5991 -82.6363 49.237 -1218.27 GPRESSAVG: 2397800 704.196 -94.5029 -75.6144 -93.1106 561.121 64.7745 -90.0772 46.7235 -1216.74 ENERGY: 2397800 6420.5907 12130.1958 5075.7941 242.9502 -113730.2539 1405.7574 0.5252 0.0000 35401.5141 -53052.9264 310.1660 -88454.4404 -52860.9229 308.5473 -11954.9140 275.5460 454419.9795 17.3303 16.1915 SMD 2397900 -25.1364 -2.10707 -17.1672 0 0 -99.622 PRESSURE: 2397900 -11576.7 -144.038 255.958 -144.038 -11778.7 124.988 252.618 116.796 -13858.4 GPRESSURE: 2397900 579.52 -234.249 71.7028 -72.4331 401.61 95.3492 208.592 126.461 -1371.28 PRESSAVG: 2397900 663.757 -0.643333 37.4278 -0.643333 496.677 -14.0286 31.4014 -22.0708 -1130.48 GPRESSAVG: 2397900 661.247 -0.108843 38.5086 0.578016 501.313 -18.7939 30.8846 -18.27 -1130.79 ENERGY: 2397900 6371.4068 12361.9194 5023.2022 230.7145 -113532.0956 1091.2132 1.5791 0.0000 35295.2323 -53156.8282 309.2349 -88452.0605 -52978.2098 309.6623 -12404.6071 -130.0511 455329.6958 9.9843 10.5895 SMD 2398000 -25.379 -2.88513 -17.2091 0 0 -96.7781 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2398000 -11550.5 48.9206 -98.2625 48.9206 -11790.8 -78.6895 -94.0274 -92.112 -13397.7 GPRESSURE: 2398000 700.466 191.832 59.8404 42.344 337.902 -210.961 58.1149 -231.62 -1268.28 PRESSAVG: 2398000 722.498 -119.532 -31.7255 -119.532 617.258 78.2413 -31.8306 66.4592 -1211.2 GPRESSAVG: 2398000 717.633 -122.119 -28.6965 -117.209 620.172 82.9791 -35.2559 63.5926 -1207.75 TIMING: 2398000 CPU: 55786.1, 0.0231801/step Wall: 55786.1, 0.0231801/step, 23.193 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2398000 6318.8116 12270.1231 5062.2265 242.7256 -113412.9319 1160.0206 1.2671 0.0000 35240.4746 -53117.2828 308.7551 -88357.7574 -52928.0137 309.1215 -12246.3183 -76.6371 456457.9213 42.8508 43.3510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2398000 WRITING COORDINATES TO DCD FILE AT STEP 2398000 WRITING COORDINATES TO RESTART FILE AT STEP 2398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2398000 FINISHED WRITING RESTART VELOCITIES SMD 2398100 -25.7574 -2.89439 -17.4501 0 0 -80.1032 PRESSURE: 2398100 -11278.6 42.3317 49.3191 42.3317 -11334.2 -41.3204 50.33 -47.3496 -13234.6 GPRESSURE: 2398100 792.961 130.188 -60.9379 178.109 961.528 -161.288 29.2854 82.4219 -731.747 PRESSAVG: 2398100 636.282 -8.4995 52.979 -8.4995 586.806 -77.3886 52.8434 -83.1371 -1271.82 GPRESSAVG: 2398100 642.363 -5.72215 46.1446 -6.1973 583.705 -71.2767 64.4575 -82.3496 -1271.02 ENERGY: 2398100 6312.9284 12332.2778 4981.1680 243.9231 -113574.5162 1390.4537 1.3998 0.0000 35242.2565 -53070.1089 308.7707 -88312.3653 -52888.0707 309.5660 -11949.1513 340.9138 455895.9818 -16.2442 -14.9838 SMD 2398200 -26.0811 -3.34493 -17.6368 0 0 -67.1986 PRESSURE: 2398200 -11889.2 -190.679 -33.6113 -190.679 -11959.6 -57.6083 -37.4905 -50.895 -13929.9 GPRESSURE: 2398200 372.842 -207.196 -107.652 -187.617 417.399 39.196 -112.347 -13.8701 -1677.05 PRESSAVG: 2398200 656.407 -76.0532 -17.7854 -76.0532 641.757 -45.4084 -21.3994 -46.8523 -1339.6 GPRESSAVG: 2398200 657.99 -82.1701 -13.6351 -74.9695 644.428 -50.393 -24.4585 -34.2532 -1339.46 ENERGY: 2398200 6430.5411 12302.8298 5021.6323 234.4862 -113250.4180 988.3697 0.6060 0.0000 35208.3857 -53063.5671 308.4740 -88271.9528 -52871.8604 308.8046 -12592.9107 -295.6042 456327.5576 -13.8109 -12.3463 SMD 2398300 -26.4416 -3.55231 -17.746 0 0 -59.6834 PRESSURE: 2398300 -11690 22.7842 -400.161 22.7842 -11541.3 -77.0698 -412.658 -73.5104 -13813.9 GPRESSURE: 2398300 402.969 -42.4746 -287.76 54.5632 620.78 28.2551 -86.1573 12.8351 -1680.4 PRESSAVG: 2398300 697.95 -34.2514 -47.1111 -34.2514 611.12 13.3514 -54.6832 17.1386 -1253.93 GPRESSAVG: 2398300 700.081 -26.2621 -47.803 -42.3753 606.755 18.8244 -57.2346 -0.898349 -1266.51 ENERGY: 2398300 6414.6781 12294.3154 5020.2463 252.5552 -113307.4848 1021.2848 1.1228 0.0000 35228.2566 -53075.0256 308.6481 -88303.2822 -52884.2398 308.9574 -12348.3925 -218.8851 456324.5228 18.3813 13.4419 SMD 2398400 -26.4963 -3.74432 -17.6572 0 0 -65.9208 PRESSURE: 2398400 -11147 43.6051 -163.214 43.6051 -11102.9 -87.0277 -163.968 -86.8323 -13306.3 GPRESSURE: 2398400 1199.87 -24.6065 -99.3406 130.967 941.239 -206.252 9.86575 204.849 -1366.93 PRESSAVG: 2398400 674.828 -25.2221 58.1258 -25.2221 565.046 45.362 60.3556 44.233 -1308.19 GPRESSAVG: 2398400 676.173 -26.4483 60.934 -38.1179 570.021 38.2633 57.0186 47.4117 -1308.74 ENERGY: 2398400 6298.0555 12302.4406 5049.3131 214.0908 -113802.6769 1373.1339 1.5642 0.0000 35417.9881 -53146.0907 310.3104 -88564.0788 -52956.1710 309.1673 -11852.0433 258.0595 455013.2941 -22.7713 -20.8495 SMD 2398500 -26.2791 -4.04571 -17.4474 0 0 -80.5675 PRESSURE: 2398500 -11906.4 183.423 -156.41 183.423 -11725.5 69.9524 -150.995 63.6247 -13627 GPRESSURE: 2398500 560.286 178.406 -154.728 161.862 295.286 28.7508 -75.2104 -38.683 -1486.93 PRESSAVG: 2398500 747.973 -56.0396 1.54951 -56.0396 434.601 155.46 5.0297 156.228 -1279.29 GPRESSAVG: 2398500 754.245 -63.7761 -7.47465 -34.1918 430.309 145.151 8.01745 162.091 -1271.84 ENERGY: 2398500 6441.8701 12240.5518 5074.1406 244.7650 -113431.9658 1266.5883 1.6254 0.0000 35006.0798 -53156.3450 306.7015 -88162.4247 -52975.7315 308.6567 -12419.6532 -210.4534 455619.7356 -32.2390 -29.0961 SMD 2398600 -26.4659 -3.55118 -17.7488 0 0 -59.6951 PRESSURE: 2398600 -11999.5 120.867 -45.9825 120.867 -11981.4 555.918 -53.711 547.47 -13515 GPRESSURE: 2398600 551.777 150.029 33.5499 78.1462 373.735 557.743 -38.5883 501.001 -1312.99 PRESSAVG: 2398600 718.491 39.2152 -49.8884 39.2152 468.269 172.63 -52.6286 165.966 -1192.77 GPRESSAVG: 2398600 713.77 39.0661 -43.5509 31.6738 475.562 184.104 -51.8827 166.034 -1192.63 ENERGY: 2398600 6385.9094 12345.6506 5130.9338 271.3839 -113307.7324 1019.5581 1.5597 0.0000 35233.3151 -52919.4217 308.6924 -88152.7368 -52730.3566 309.0659 -12498.6622 -129.1600 455561.1004 -2.0051 -1.1003 SMD 2398700 -26.3443 -3.25107 -17.6483 0 0 -66.7458 PRESSURE: 2398700 -11984 -195.71 -77.1351 -195.71 -11975.6 443.364 -77.1971 439.523 -13543.3 GPRESSURE: 2398700 494.461 -84.7379 -22.0218 -103.3 340.679 340.9 125.209 283.477 -1126.08 PRESSAVG: 2398700 693.862 -34.9655 -53.4412 -34.9655 545.415 164.586 -48.6497 159.551 -1178.87 GPRESSAVG: 2398700 688.053 -29.3972 -66.4624 -37.7165 536.644 173.001 -48.0811 158.33 -1179.2 ENERGY: 2398700 6450.7274 12340.7347 5051.6562 240.6273 -113654.1548 1162.8054 1.2741 0.0000 35499.1261 -52907.2035 311.0213 -88406.3296 -52722.0053 310.1940 -12500.9559 -96.9797 455553.6069 20.1367 15.1643 SMD 2398800 -26 -2.85985 -17.7639 0 0 -58.7892 PRESSURE: 2398800 -11550.9 2.38991 -93.6773 2.38991 -11568 406.005 -99.3813 414.51 -12869.2 GPRESSURE: 2398800 1062.35 109.065 -43.6711 99.4062 580.555 114.589 -57.2782 208.761 -803.79 PRESSAVG: 2398800 658.657 -119.758 -81.903 -119.758 526.318 148.615 -83.0693 148.868 -1172.66 GPRESSAVG: 2398800 663.789 -120.63 -72.3587 -125.486 524.134 130.71 -93.6834 149.308 -1172.77 ENERGY: 2398800 6426.6100 12307.4713 5078.9103 249.2053 -113608.7064 1375.8063 1.3009 0.0000 35273.3641 -52896.0383 309.0433 -88169.4023 -52714.2213 310.1632 -11996.0301 279.7053 454432.4207 4.1048 5.0514 SMD 2398900 -25.974 -2.27761 -17.8367 0 0 -53.7952 PRESSURE: 2398900 -11618.5 -415.299 454.238 -415.299 -11909.7 69.7192 443.609 81.3633 -13365 GPRESSURE: 2398900 394.468 -50.3528 514.712 -181.172 299.581 79.8288 300.788 132.414 -1480.86 PRESSAVG: 2398900 648.89 -120.791 58.2905 -120.791 465.177 -12.7931 49.4463 0.183711 -1107.04 GPRESSAVG: 2398900 644.109 -109.93 60.2379 -119.654 464.83 -2.56228 55.1021 6.33039 -1104.39 ENERGY: 2398900 6341.0489 12438.4464 5051.3367 237.1707 -113379.6964 1125.3271 2.3516 0.0000 35314.7156 -52869.2994 309.4056 -88184.0151 -52681.5269 309.8790 -12297.7449 -262.2693 455374.0089 2.3414 1.5172 SMD 2399000 -25.7336 -2.28247 -17.6655 0 0 -65.7648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2399000 -12320.1 -122.562 95.7881 -122.562 -12038 352.57 82.1896 361.041 -13636.2 GPRESSURE: 2399000 -3.18829 141.466 296.163 2.57271 34.9017 307.653 104.108 305.854 -1536.32 PRESSAVG: 2399000 710.049 -64.378 55.5733 -64.378 584.811 15.6802 51.9352 21.5409 -1207.77 GPRESSAVG: 2399000 717.669 -71.2595 55.3035 -57.5421 589.151 11.4404 59.0572 14.0183 -1208.69 TIMING: 2399000 CPU: 55809.3, 0.0232197/step Wall: 55809.3, 0.0232197/step, 23.2261 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2399000 6377.3382 12201.9690 5025.4936 253.3231 -113101.9513 926.4405 1.7119 0.0000 35490.4715 -52825.2035 310.9454 -88315.6750 -52636.3227 310.1048 -12664.7593 -501.5354 455987.1177 29.0298 32.7109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2399000 WRITING COORDINATES TO DCD FILE AT STEP 2399000 WRITING COORDINATES TO RESTART FILE AT STEP 2399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2399000 FINISHED WRITING RESTART VELOCITIES SMD 2399100 -25.0127 -2.58588 -17.7114 0 0 -62.6429 PRESSURE: 2399100 -11491.5 -192.626 221.751 -192.626 -11354.3 -327.055 211.791 -313.244 -13139.2 GPRESSURE: 2399100 878.597 -146.815 249.307 -48.0597 806.256 -306.329 161.914 -290.522 -771.965 PRESSAVG: 2399100 642.269 -22.1777 30.1885 -22.1777 506.938 19.1609 20.7211 30.4251 -1158.42 GPRESSAVG: 2399100 642.716 -23.3048 29.2399 -20.022 505.072 18.4309 11.9063 24.237 -1159.37 ENERGY: 2399100 6286.7000 12295.1239 5004.7012 261.3005 -113627.8013 1439.9536 1.1868 0.0000 35474.0276 -52864.8077 310.8014 -88338.8353 -52677.4470 309.8828 -11994.9625 304.2960 455307.4560 -3.0713 -3.8597 SMD 2399200 -25.0304 -2.59968 -17.2176 0 0 -97.0204 PRESSURE: 2399200 -11745.9 -419.011 178.938 -419.011 -11340.3 97.2654 167.207 121.686 -13024.7 GPRESSURE: 2399200 619.052 -191.848 187.886 -219.37 584.346 5.70172 150.092 13.3594 -982.552 PRESSAVG: 2399200 710.683 -23.6274 49.3291 -23.6274 593.32 57.2688 40.4646 72.5251 -1270.32 GPRESSAVG: 2399200 706.464 -24.7347 52.0648 -29.7773 592.629 59.3998 30.7205 68.4032 -1275.64 ENERGY: 2399200 6387.9338 12299.9782 5039.9571 241.2990 -113365.2794 1211.2183 2.1818 0.0000 35353.9906 -52828.7206 309.7497 -88182.7112 -52639.0691 310.1171 -12036.9935 73.6153 456478.3021 11.2286 7.8177 SMD 2399300 -25.0061 -2.88319 -17.2997 0 0 -91.3873 PRESSURE: 2399300 -11340.8 -326.846 138.013 -326.846 -11181.5 333.088 124.654 352.69 -12858.2 GPRESSURE: 2399300 667.406 -256.675 108.669 -185.115 765.81 89.9743 -131.233 296.557 -754.761 PRESSAVG: 2399300 647.493 -18.4827 81.4769 -18.4827 461.439 18.361 69.3224 43.2024 -1156.91 GPRESSAVG: 2399300 645.043 -18.785 87.2805 -18.4822 469.22 15.6581 69.8889 48.2168 -1154.18 ENERGY: 2399300 6452.5995 12210.9449 5021.8076 240.6300 -113282.5759 1276.5660 1.6296 0.0000 35226.4176 -52851.9807 308.6320 -88078.3982 -52658.4399 309.3842 -11793.5453 226.1521 455062.4316 -15.9939 -13.3072 SMD 2399400 -25.1879 -3.06731 -17.3924 0 0 -85.0173 PRESSURE: 2399400 -11042.8 -47.0553 44.6114 -47.0553 -11724.4 37.2321 30.3211 62.2879 -13485 GPRESSURE: 2399400 863.107 -49.8791 -37.483 51.4356 269.771 -139.303 112.494 31.7507 -1437.55 PRESSAVG: 2399400 726.366 -120.546 17.5347 -120.546 627.503 46.3639 3.51732 70.5933 -1135.63 GPRESSAVG: 2399400 724.289 -115.776 14.4718 -115.383 622.788 52.8742 -0.622396 75.0517 -1134.59 ENERGY: 2399400 6457.3142 12400.6513 5050.0781 255.7311 -113155.4932 981.4950 2.2368 0.0000 35120.8719 -52887.1148 307.7072 -88007.9867 -52701.0569 309.7714 -12084.0774 -101.5576 455713.1640 72.7459 70.8295 SMD 2399500 -25.506 -2.60301 -17.0124 0 0 -111.484 PRESSURE: 2399500 -11347.7 12.9645 161.747 12.9645 -11230 -277.039 144.825 -262.347 -13477.5 GPRESSURE: 2399500 655.261 81.2918 182.978 287.866 637.914 -185.019 220.322 -149.082 -1407.91 PRESSAVG: 2399500 675.706 5.60695 85.6405 5.60695 508.308 13.0856 67.0068 29.4742 -1261.82 GPRESSAVG: 2399500 680.063 -7.04146 81.062 2.85282 512.892 16.6342 89.0979 40.5169 -1258.65 ENERGY: 2399500 6426.5745 12265.4992 5068.3920 246.6511 -113461.2047 1090.6062 1.7296 0.0000 35503.1993 -52858.5527 311.0570 -88361.7520 -52665.8542 309.7480 -12018.3987 -38.2448 455875.9232 -25.9362 -21.8988 SMD 2399600 -25.5934 -2.53443 -17.0073 0 0 -111.912 PRESSURE: 2399600 -11198.1 -1.68435 5.40835 -1.68435 -11058.7 -47.187 -10.058 -38.7262 -12800 GPRESSURE: 2399600 927.704 165.541 76.5984 11.6094 852.426 3.19434 -27.0311 -41.965 -849.663 PRESSAVG: 2399600 652.179 -25.2597 -2.94503 -25.2597 570.725 4.57371 -21.6184 18.3146 -1214.75 GPRESSAVG: 2399600 662.972 -5.64321 10.2391 -25.9673 563.791 -1.14348 -31.3159 4.05278 -1217.62 ENERGY: 2399600 6449.5014 12356.6389 5067.4001 258.1857 -113591.9667 1266.9957 0.8800 0.0000 35252.5632 -52939.8018 308.8610 -88192.3650 -52752.2083 309.7574 -11685.6085 310.1556 456204.7007 2.7194 3.0462 SMD 2399700 -25.7933 -2.50844 -17.0174 0 0 -111.276 PRESSURE: 2399700 -11607.9 -234.365 -175.909 -234.365 -11733.1 -214.849 -184.362 -202.239 -13579.6 GPRESSURE: 2399700 701.312 -343.928 72.1775 -170.149 445.347 184.444 9.38076 -32.4675 -1469.86 PRESSAVG: 2399700 733.115 -140.31 98.3147 -140.31 334.147 101.603 88.6853 111.529 -1182.46 GPRESSAVG: 2399700 729.554 -154.14 91.8411 -126.985 340.354 91.9014 94.4337 118.571 -1180.27 ENERGY: 2399700 6400.3034 12323.8143 5037.5243 249.9270 -113359.9088 985.6014 1.1503 0.0000 35457.5846 -52904.0034 310.6573 -88361.5880 -52722.6534 309.6978 -12306.8613 -107.7337 455943.6003 -38.3985 -36.7883 SMD 2399800 -25.839 -2.34412 -16.7275 0 0 -131.488 PRESSURE: 2399800 -11316.5 134.014 -15.9306 134.014 -11050.6 -291.377 -25.9603 -286.998 -12700.9 GPRESSURE: 2399800 883.556 24.9422 7.27494 -16.153 1139.38 -64.9335 64.7447 -89.4078 -905.917 PRESSAVG: 2399800 583.351 -20.1934 54.3018 -20.1934 503.98 134.653 45.4347 141.223 -1119.69 GPRESSAVG: 2399800 581.56 -28.217 42.3912 -21.8142 507.922 150.022 49.6623 139.43 -1123.64 ENERGY: 2399800 6308.5824 12425.4854 5100.5113 239.5459 -113644.0236 1214.2565 1.1557 0.0000 35344.4722 -53010.0143 309.6663 -88354.4865 -52819.9402 309.5229 -11689.3073 372.3393 455226.9444 -10.7866 -11.3867 SMD 2399900 -25.8185 -2.08119 -16.8851 0 0 -120.611 PRESSURE: 2399900 -12020 174.739 -544.49 174.739 -12374.2 251.097 -561.464 252.579 -14041.1 GPRESSURE: 2399900 266.413 97.8475 -234.881 104.523 63.2107 278.346 -242.365 279.383 -2143.38 PRESSAVG: 2399900 682.611 -0.322754 20.2754 -0.322754 615.034 63.8271 6.6183 68.9448 -1242.69 GPRESSAVG: 2399900 678.916 7.9354 32.9454 -13.9783 615.596 54.3401 1.76206 77.4678 -1244.33 ENERGY: 2399900 6445.1201 12303.9886 5089.3143 246.2178 -113498.1701 1001.6619 1.6523 0.0000 35405.0154 -53005.1997 310.1967 -88410.2151 -52820.4598 309.7482 -12811.7969 -604.5838 456349.5918 18.3201 16.7273 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2400000 -25.4924 -2.26831 -17.4527 0 0 -81.2421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2400000 -11268.9 184.814 -212.861 184.814 -10961.5 -256.201 -231.432 -257.712 -12246.3 GPRESSURE: 2400000 1079.62 147.987 -169.509 188.238 1071.05 -171.409 -182.44 -36.941 -516.147 PRESSAVG: 2400000 665.904 -15.1135 -29.2507 -15.1135 644.419 46.783 -45.9477 47.4404 -1333.54 GPRESSAVG: 2400000 670.949 -12.6673 -33.1344 -13.0398 629.45 51.2536 -49.4065 33.1674 -1328.17 TIMING: 2400000 CPU: 55832.5, 0.0231704/step Wall: 55832.5, 0.0231704/step, 23.1704 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400000 6477.5444 12203.4792 5107.9585 277.8726 -113602.3004 1521.5672 2.7151 0.0000 34924.2480 -53086.9155 305.9845 -88011.1634 -52907.6989 309.0106 -11492.2011 544.8388 456437.4950 -7.7401 -9.2563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400000 WRITING COORDINATES TO DCD FILE AT STEP 2400000 WRITING COORDINATES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART VELOCITIES SMD 2400100 -25.2193 -2.57255 -17.2191 0 0 -97.5392 PRESSURE: 2400100 -11667.5 282.483 159.862 282.483 -11767.5 343.036 149.586 345.678 -13565.2 GPRESSURE: 2400100 609.147 1.97346 90.1458 146.945 511.547 226.424 156.611 412.07 -1653.75 PRESSAVG: 2400100 737.225 -37.1701 14.9736 -37.1701 495.596 -23.4466 2.1596 -24.9618 -1243.74 GPRESSAVG: 2400100 733.65 -34.8249 7.41664 -45.0115 499.735 -22.4549 9.22482 -28.9187 -1238.27 ENERGY: 2400100 6469.4309 12357.9463 5064.2859 267.3201 -113057.8134 838.5478 0.8456 0.0000 34876.4425 -53182.9943 305.5657 -88059.4368 -53001.4832 308.5756 -12333.3857 -177.6861 458261.2993 -3.6391 -1.6287 SMD 2400200 -25.0496 -2.61249 -17.0413 0 0 -109.967 PRESSURE: 2400200 -12036.5 195.179 300.427 195.179 -12060.9 168.078 280.038 171.42 -13509.7 GPRESSURE: 2400200 224.001 90.4981 269.911 133.053 279.689 45.0493 162.755 -14.4522 -1332.55 PRESSAVG: 2400200 723.656 11.1243 -33.4945 11.1243 568.779 71.9539 -53.2025 73.6933 -1260.99 GPRESSAVG: 2400200 719.051 5.80018 -27.26 25.0071 570.347 66.4608 -66.6827 88.218 -1267.6 ENERGY: 2400200 6362.2214 12210.6205 5050.9667 240.8640 -113437.4157 1024.0887 0.9665 0.0000 35331.8146 -53215.8732 309.5554 -88547.6879 -53028.2894 308.1876 -12535.6867 -276.2875 456711.8532 10.4814 7.2667 LDB: ============= START OF LOAD BALANCING ============== 55881.5 LDB: ============== END OF LOAD BALANCING =============== 55881.5 SMD 2400300 -25.1759 -2.76128 -17.4045 0 0 -84.8003 PRESSURE: 2400300 -11310 -195.153 -100.636 -195.153 -11006.9 485.549 -126.062 494.286 -13254.7 GPRESSURE: 2400300 880.322 -176.29 -120.401 -189.404 734.44 339.851 38.35 208.369 -955.511 PRESSAVG: 2400300 680.872 -12.2508 -59.7543 -12.2508 582.14 64.0897 -82.9568 72.1143 -1157.54 GPRESSAVG: 2400300 683.389 -1.87953 -56.8327 -14.6433 577.919 60.8449 -66.4094 64.1306 -1150.6 ENERGY: 2400300 6371.0715 12358.5152 5061.6658 256.6742 -113388.4029 1119.2034 1.5686 0.0000 35040.5250 -53179.1793 307.0033 -88219.7043 -52994.9639 308.0568 -11857.2378 219.7506 455817.8488 35.1589 36.9039 LDB: ============= START OF LOAD BALANCING ============== 55883.9 LDB: TIME 55883.9 LOAD: AVG 1.53827 MAX 1.57773 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25648 LDB: TIME 55883.9 LOAD: AVG 1.53827 MAX 1.57773 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25648 LDB: ============== END OF LOAD BALANCING =============== 55883.9 SMD 2400400 -25.6894 -3.12913 -17.928 0 0 -48.4961 PRESSURE: 2400400 -11426.3 40.1297 -21.7959 40.1297 -11145.9 291.389 -55.9193 305.141 -13372.4 GPRESSURE: 2400400 813.435 -130.15 8.92802 -196.186 612.781 26.9716 -128.846 181.779 -907.228 PRESSAVG: 2400400 624.461 28.0794 33.0743 28.0794 556.374 122.195 3.95246 131.693 -1251.02 GPRESSAVG: 2400400 627.149 26.8489 30.3165 33.4198 559.297 127.078 -8.53235 131.341 -1253.48 ENERGY: 2400400 6389.2524 12158.1636 5090.4151 270.6490 -113434.1791 1181.8785 3.0729 0.0000 35206.0341 -53134.7135 308.4534 -88340.7476 -52943.1348 308.1971 -11981.5092 172.9956 455529.3501 -23.3953 -22.3458 SMD 2400500 -26.4858 -3.38161 -18.1956 0 0 -29.972 PRESSURE: 2400500 -11536.1 -246.229 -70.6505 -246.229 -11594 49.2086 -94.448 57.3079 -13612 GPRESSURE: 2400500 459.509 -212.818 105.371 -135.899 503.061 -127.988 -64.8821 -87.785 -1451.83 PRESSAVG: 2400500 644.607 -30.1152 25.0953 -30.1152 604.812 192.431 -4.79738 203.943 -1240.35 GPRESSAVG: 2400500 639.933 -40.261 18.1945 -27.3271 608.484 198.013 -0.834981 205.007 -1242.55 ENERGY: 2400500 6359.8094 12270.1837 5015.8101 254.4739 -113297.3419 1051.9287 1.8907 0.0000 35275.9209 -53067.3245 309.0657 -88343.2454 -52878.9974 308.7629 -12247.3797 -163.0878 456393.3117 3.0246 1.9551 SMD 2400600 -26.5141 -3.18652 -18.4994 0 0 -8.93799 PRESSURE: 2400600 -12245.7 -362.241 340.736 -362.241 -12070.3 206.684 326.41 211.8 -13315.8 GPRESSURE: 2400600 -25.0509 -214.634 292.504 -236.63 53.6126 278.876 102.505 113.687 -1495.93 PRESSAVG: 2400600 654.238 -59.9207 26.4562 -59.9207 554.165 133.621 18.5345 135.781 -1202.84 GPRESSAVG: 2400600 659.221 -53.0498 22.1726 -62.1217 558.627 121.831 28.6417 135.303 -1211.9 ENERGY: 2400600 6465.6068 12349.5494 5016.3347 255.1490 -112875.2637 878.3998 1.8953 0.0000 34920.1460 -52988.1827 305.9486 -87908.3287 -52803.6412 308.4598 -12543.9440 -489.1231 457041.4266 1.8529 1.9816 SMD 2400700 -26.0965 -2.9127 -18.6038 0 0 -1.75377 PRESSURE: 2400700 -11357.1 -88.8847 -32.8606 -88.8847 -11478.4 703.971 -56.6003 708.16 -13411.4 GPRESSURE: 2400700 815.456 47.194 -87.0521 22.414 703.224 702.745 -53.8856 496.73 -1457.8 PRESSAVG: 2400700 672.575 -73.1676 19.494 -73.1676 567.597 50.7869 1.8331 54.4754 -1160.67 GPRESSAVG: 2400700 672.567 -69.6501 28.4414 -70.2578 560.414 51.7933 -10.6499 51.8972 -1154.05 ENERGY: 2400700 6439.4293 12323.8009 5028.4323 231.8645 -113479.8405 1222.0169 2.2468 0.0000 35267.9492 -52964.1006 308.9958 -88232.0498 -52777.6468 309.2565 -12082.2960 20.2938 456061.9913 26.5023 26.3095 SMD 2400800 -26.1471 -3.06235 -17.9107 0 0 -49.9728 PRESSURE: 2400800 -11794.6 38.2233 -169.925 38.2233 -11742 246.285 -180.67 242.128 -13281.4 GPRESSURE: 2400800 509.155 120.671 -127.823 154.736 394.2 302.445 -200.382 217.103 -1200.45 PRESSAVG: 2400800 532.426 -52.143 21.1233 -52.143 571.088 231.693 4.37213 232.714 -1125.9 GPRESSAVG: 2400800 541.111 -58.8767 15.2251 -71.2568 563.249 237.566 17.9182 229.882 -1129.7 ENERGY: 2400800 6487.7593 12187.7093 5119.1035 260.5860 -113396.0269 1043.2950 0.5966 0.0000 35335.2754 -52961.7018 309.5857 -88296.9772 -52781.4648 309.6195 -12272.6824 -99.0326 455928.2540 -7.4611 -8.4453 SMD 2400900 -25.8503 -3.80552 -17.6287 0 0 -69.6401 PRESSURE: 2400900 -12390 100.078 395.589 100.078 -11805.5 -91.3389 385.056 -98.2453 -13509.9 GPRESSURE: 2400900 61.3936 198.305 219.908 247.004 364.358 -18.9106 165.634 13.4149 -1137.24 PRESSAVG: 2400900 597.183 31.2143 76.4795 31.2143 600.196 123.311 67.2375 116.64 -1210.44 GPRESSAVG: 2400900 592.113 39.5534 87.227 39.7272 603.738 125.178 63.9869 114.609 -1199.76 ENERGY: 2400900 6495.3303 12343.2965 5064.6830 271.7064 -113433.8593 1111.4161 0.6586 0.0000 35156.8254 -52989.9429 308.0222 -88146.7684 -52803.7343 309.4086 -12568.4757 -237.1633 455720.3265 -4.3545 -1.3026 SMD 2401000 -26.1716 -4.32107 -17.4223 0 0 -84.0462 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2401000 -11284.6 -177.309 74.6743 -177.309 -11490.3 50.8547 52.9587 58.4078 -13614.1 GPRESSURE: 2401000 1030.88 -132.75 201.758 -111.113 417.503 -20.7927 7.7303 -62.9941 -1177.51 PRESSAVG: 2401000 663.651 34.7585 123.853 34.7585 498.779 91.477 111.251 90.3671 -1121.36 GPRESSAVG: 2401000 659.535 26.8794 121.776 41.5579 501.976 86.6489 111.094 95.8237 -1128.35 TIMING: 2401000 CPU: 55855.7, 0.0232574/step Wall: 55855.7, 0.0232574/step, 23.251 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2401000 6461.3204 12322.6208 5032.4405 261.2060 -113598.6559 1179.3355 1.0138 0.0000 35379.0670 -52961.6518 309.9694 -88340.7188 -52783.3720 308.9959 -12129.6605 90.2912 455445.3671 13.6897 11.0523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2401000 WRITING COORDINATES TO DCD FILE AT STEP 2401000 WRITING COORDINATES TO RESTART FILE AT STEP 2401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2401000 FINISHED WRITING RESTART VELOCITIES SMD 2401100 -26.6228 -4.1878 -17.5503 0 0 -75.2217 PRESSURE: 2401100 -12056.4 147.6 -385.498 147.6 -11304 -324.048 -405.432 -325.712 -13352 GPRESSURE: 2401100 271.715 190.503 -241.022 199.552 566.68 -355.711 -277.521 -283.206 -1429.89 PRESSAVG: 2401100 550.613 0.625321 74.8804 0.625321 532.731 69.2627 52.398 74.092 -1153.37 GPRESSAVG: 2401100 550.207 1.46777 71.476 4.49047 534.7 72.7738 44.427 67.3429 -1153.46 ENERGY: 2401100 6462.4209 12236.9981 5001.8446 248.7167 -113503.0428 1147.5900 1.4422 0.0000 35452.9189 -52951.1113 310.6164 -88404.0302 -52759.3493 309.8262 -12237.4888 -197.1654 456411.3496 -23.3433 -22.8510 SMD 2401200 -26.4488 -4.07844 -17.7336 0 0 -62.5571 PRESSURE: 2401200 -11275.2 114.515 -120.058 114.515 -11447.7 145.504 -143.499 144.314 -13287.2 GPRESSURE: 2401200 743.615 137.923 -94.0072 213.103 700.557 160.645 3.96514 185.821 -1278.89 PRESSAVG: 2401200 624.062 15.213 -69.9506 15.213 581.657 106.062 -91.9567 108.612 -1214.23 GPRESSAVG: 2401200 626.946 15.9507 -62.3788 14.1614 591.184 112.233 -93.1552 114.879 -1211.99 ENERGY: 2401200 6468.2449 12160.7132 4980.4118 259.6677 -113524.5151 1369.9101 1.1937 0.0000 35419.3802 -52864.9934 310.3226 -88284.3736 -52681.1486 309.7668 -12003.3492 55.0951 455483.4530 -2.8368 2.0482 SMD 2401300 -25.6709 -4.19917 -17.5545 0 0 -75.0725 PRESSURE: 2401300 -11566.3 58.5978 244.862 58.5978 -12027 -2.98149 229.524 -13.7093 -13781.7 GPRESSURE: 2401300 521.078 75.0405 228.808 225.814 6.33292 -32.2715 63.0982 71.4 -1597.03 PRESSAVG: 2401300 545.813 48.1708 -18.0727 48.1708 618.685 -56.1709 -37.2733 -62.7988 -1205.7 GPRESSAVG: 2401300 541.678 45.3619 -29.3337 38.6224 617.358 -63.4463 -28.689 -67.0709 -1205.24 ENERGY: 2401300 6469.5863 12128.8567 5018.6378 245.4155 -113092.8177 1099.9413 1.8943 0.0000 35327.9195 -52800.5662 309.5213 -88128.4857 -52613.2116 309.3597 -12458.3043 -356.5410 457039.8641 -13.7345 -15.4002 SMD 2401400 -25.2614 -4.26285 -16.9255 0 0 -118.844 PRESSURE: 2401400 -11880.4 80.3918 -102.921 80.3918 -11015.3 42.8335 -116.949 23.7218 -13401.4 GPRESSURE: 2401400 871.426 186.763 -132.038 28.1603 1002.61 77.5644 -4.97584 -151.287 -1359.46 PRESSAVG: 2401400 516.496 -30.4407 16.6702 -30.4407 603.685 -24.8933 3.89853 -35.9053 -1256.72 GPRESSAVG: 2401400 524.601 -32.9929 19.8963 -29.5515 602.989 -35.6667 -5.85776 -28.5706 -1256.85 ENERGY: 2401400 6441.4240 12221.3833 5038.9088 249.5055 -113255.2901 1117.7891 1.6115 0.0000 35225.3629 -52959.3050 308.6227 -88184.6679 -52778.2900 309.9597 -12099.0539 171.5240 456790.8725 -45.5115 -43.0858 SMD 2401500 -25.1712 -3.79794 -16.8288 0 0 -125.629 PRESSURE: 2401500 -12160.9 85.8898 571.392 85.8898 -11254.9 -164.475 549.487 -170.588 -12573.5 GPRESSURE: 2401500 872.624 144.942 456.87 -76.8559 880.896 -232.983 501.706 -102.235 -556.299 PRESSAVG: 2401500 574.78 -54.0157 16.7345 -54.0157 581.838 27.6046 -2.58976 16.7496 -1069 GPRESSAVG: 2401500 575.827 -44.726 23.0703 -57.9631 570.018 39.3795 -3.31995 15.5487 -1072.95 ENERGY: 2401500 6414.0817 12310.2676 5004.0983 255.7799 -113438.6318 1259.0831 2.9381 0.0000 35344.3242 -52848.0589 309.6650 -88192.3832 -52659.7706 308.8958 -11996.4323 399.0737 454807.0093 29.2055 24.2991 SMD 2401600 -25.1196 -3.48412 -17.0375 0 0 -111.2 PRESSURE: 2401600 -11582.7 351.022 115.32 351.022 -10951.7 116.128 96.4708 124.687 -13197.6 GPRESSURE: 2401600 1032.51 209.056 -19.3304 185.078 949.665 167.249 78.9802 198.865 -1037.64 PRESSAVG: 2401600 661.803 7.59428 65.985 7.59428 528.683 33.287 45.3974 33.9614 -1217.72 GPRESSAVG: 2401600 657.948 -1.02958 61.5438 8.09754 532.937 32.8692 56.1449 39.8697 -1219.24 ENERGY: 2401600 6371.3754 12318.6091 5026.9372 245.5445 -113214.1617 1075.2791 2.2125 0.0000 35344.7287 -52829.4752 309.6685 -88174.2039 -52643.7222 309.6364 -11910.6501 314.8468 454625.9376 -9.0778 -9.4529 SMD 2401700 -24.6756 -3.47997 -16.6722 0 0 -136.652 PRESSURE: 2401700 -11235.2 -95.946 80.6387 -95.946 -11194.9 155.426 57.9629 166.295 -12553.8 GPRESSURE: 2401700 961.153 28.8969 -86.4023 29.3301 744.394 164.432 -48.2791 132.762 -590.944 PRESSAVG: 2401700 612.034 56.1558 154.245 56.1558 555.958 98.4981 136.762 110.109 -1147.84 GPRESSAVG: 2401700 603.144 62.3644 146.894 63.0008 554.66 102.709 122.845 107.556 -1142.45 ENERGY: 2401700 6356.1536 12326.1042 4985.6594 242.6151 -113297.3586 1300.7777 1.8312 0.0000 35340.4806 -52743.7367 309.6313 -88084.2173 -52557.1049 310.2255 -11661.3114 371.5343 454535.8338 6.7186 5.1178 SMD 2401800 -24.9147 -3.42974 -17.1764 0 0 -101.689 PRESSURE: 2401800 -11956.4 -458.275 110.35 -458.275 -11648.3 71.7339 82.7493 73.4533 -13659.8 GPRESSURE: 2401800 378.909 -305.118 105.204 -341.913 182.025 -38.9015 -10.4578 139.601 -1897.74 PRESSAVG: 2401800 608.78 -41.2842 164.293 -41.2842 602.643 58.6232 135.382 65.7206 -1231.55 GPRESSAVG: 2401800 605.432 -48.6251 167.401 -40.3028 610.848 54.9226 141.771 62.2487 -1235.97 ENERGY: 2401800 6394.6944 12431.5308 4958.4339 238.6465 -113031.8379 878.0019 1.8207 0.0000 35381.8291 -52746.8806 309.9936 -88128.7097 -52557.3832 310.5601 -12421.4669 -445.6005 455619.7288 -6.7092 -6.5628 SMD 2401900 -25.2792 -3.53252 -17.1894 0 0 -100.854 PRESSURE: 2401900 -11450.5 -102.232 -122.686 -102.232 -11802.8 132.089 -149.535 128.171 -13474.8 GPRESSURE: 2401900 578.094 -253.265 -31.615 85.3068 352.132 158.503 0.794152 198.151 -1490.09 PRESSAVG: 2401900 684.796 -0.386636 132.457 -0.386637 487.522 88.3388 104.757 84.2746 -1112.23 GPRESSAVG: 2401900 696.295 -7.10251 133.965 1.16169 491.095 91.678 94.6991 83.4021 -1118.29 ENERGY: 2401900 6472.0078 12362.7337 5014.9154 228.3585 -113063.9474 815.7670 2.2168 0.0000 35408.6379 -52759.3103 310.2285 -88167.9482 -52569.1947 310.6514 -12242.7100 -186.6214 455044.0750 20.0306 23.0322 SMD 2402000 -26.0268 -4.08942 -17.1497 0 0 -103.686 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2402000 -11078.7 -14.0192 55.5449 -14.0192 -12031.3 -221.576 26.1346 -216.866 -13537.2 GPRESSURE: 2402000 649.867 -15.8968 169.692 -86.1484 313.199 -96.2012 154.666 2.56422 -1463.12 PRESSAVG: 2402000 684.352 -44.4546 -6.47679 -44.4546 434.106 73.9199 -33.7124 73.6268 -1208.99 GPRESSAVG: 2402000 686.212 -40.776 -1.43955 -39.119 435.081 64.8001 -23.77 82.2889 -1203.92 TIMING: 2402000 CPU: 55879, 0.0232779/step Wall: 55879, 0.0232779/step, 23.265 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2402000 6380.4078 12400.8727 5064.4549 243.5259 -113436.8951 1056.9261 3.1022 0.0000 35440.6312 -52846.9743 310.5088 -88287.6055 -52660.6239 311.2855 -12215.7277 -166.6834 454770.4216 -30.1789 -27.5409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2402000 WRITING COORDINATES TO DCD FILE AT STEP 2402000 WRITING COORDINATES TO RESTART FILE AT STEP 2402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2402000 FINISHED WRITING RESTART VELOCITIES SMD 2402100 -26.5738 -3.90777 -17.2707 0 0 -95.3469 PRESSURE: 2402100 -11733.8 -65.3192 23.9241 -65.3192 -11355.7 -126.27 -7.11312 -120.99 -13388.5 GPRESSURE: 2402100 602.631 -147.918 -37.4474 -214.672 746.03 -33.8849 -165.39 67.0221 -1037.81 PRESSAVG: 2402100 632.008 -118.637 13.7827 -118.637 495.71 87.1449 -18.1749 93.1506 -1118.61 GPRESSAVG: 2402100 628.319 -114.639 11.0932 -126.452 495.43 90.864 -12.5469 87.6816 -1116.7 ENERGY: 2402100 6451.1984 12326.3652 5072.5633 244.8150 -113303.8062 1125.4645 2.7779 0.0000 35238.7073 -52841.9146 308.7396 -88080.6219 -52654.6548 309.6375 -12159.3168 103.6159 454882.7589 3.0357 2.3493 SMD 2402200 -26.7103 -4.05319 -17.7785 0 0 -60.1374 PRESSURE: 2402200 -11843.7 -386.292 -213.548 -386.292 -11667.7 -150.03 -244.315 -156.427 -13364.6 GPRESSURE: 2402200 772.694 -150.16 -88.8211 -282.707 689.155 17.8347 -99.0163 -104.504 -1059.12 PRESSAVG: 2402200 373.462 -50.0265 -45.6701 -50.0265 601.314 -43.1321 -71.7814 -42.2561 -1007.38 GPRESSAVG: 2402200 379.574 -49.5286 -44.5632 -44.538 598.972 -46.7768 -71.2293 -35.6975 -1006.51 ENERGY: 2402200 6405.2352 12233.5098 5053.3364 255.4614 -113590.0464 1278.6752 2.4762 0.0000 35477.8907 -52883.4616 310.8352 -88361.3523 -52692.6194 309.9965 -12291.9782 134.2428 454584.5998 -10.8696 -9.3223 SMD 2402300 -26.0514 -4.16888 -17.9799 0 0 -46.2115 PRESSURE: 2402300 -12012.3 -93.3211 206.937 -93.3211 -11965.6 -36.4844 156.514 -32.7137 -13441.2 GPRESSURE: 2402300 462.637 190.782 211.836 108.367 316.999 124.778 141.858 165.458 -1467.45 PRESSAVG: 2402300 564.781 -26.7712 -18.4912 -26.7712 542.321 40.6924 -55.0829 39.2888 -1100.24 GPRESSAVG: 2402300 560.953 -22.9036 -26.6133 -38.3646 538.401 44.3433 -47.5452 33.7221 -1107.63 ENERGY: 2402300 6469.2018 12378.9475 5076.2618 231.6447 -113494.5439 1433.4548 5.3227 0.0000 35179.2684 -52720.4422 308.2189 -87899.7106 -52542.5236 310.2738 -12473.0142 -229.2729 455895.2613 2.2888 -2.7591 SMD 2402400 -25.4357 -4.5057 -17.737 0 0 -63.1587 PRESSURE: 2402400 -11988.8 143.984 413.897 143.984 -11242.2 114.795 386.719 120.296 -12951.6 GPRESSURE: 2402400 598.248 154.36 207.065 -73.0553 831.219 328.58 210.994 70.4846 -850.305 PRESSAVG: 2402400 543.415 3.6139 -34.6593 3.6139 581.905 80.8777 -74.7945 85.9913 -1001.52 GPRESSAVG: 2402400 540.956 3.18639 -41.4169 -3.52094 579.243 86.5965 -82.118 74.8919 -1004.28 ENERGY: 2402400 6397.6306 12361.8983 5039.2194 246.9337 -113432.8435 1312.7024 1.7835 0.0000 35258.7105 -52813.9651 308.9149 -88072.6756 -52627.4981 309.5838 -12060.8536 193.0540 456806.0135 41.2678 38.6404 SMD 2402500 -25.3319 -4.57946 -17.6295 0 0 -70.6922 PRESSURE: 2402500 -12038.3 132.412 -63.7292 132.412 -11439.7 336.395 -84.37 338.636 -13324.3 GPRESSURE: 2402500 428.761 57.3471 19.2384 -99.9909 567.067 245.814 39.3984 241.765 -1178.58 PRESSAVG: 2402500 424.584 55.5704 19.714 55.5704 580.998 89.0917 -6.52393 92.2971 -1057.96 GPRESSAVG: 2402500 420.953 51.5887 33.0258 58.2155 578.199 71.3294 -6.74101 106.814 -1049.24 ENERGY: 2402500 6397.2041 12364.8901 5016.9523 252.2819 -113603.5254 1334.9672 1.3497 0.0000 35422.3783 -52813.5017 310.3488 -88235.8800 -52623.4129 309.5128 -12267.4021 -60.9184 456673.2144 -17.4593 -16.6973 SMD 2402600 -25.6408 -4.73762 -17.3653 0 0 -89.1227 PRESSURE: 2402600 -11450 59.4778 -262.045 59.4778 -11277.6 56.1908 -291.169 52.302 -13035.4 GPRESSURE: 2402600 666.493 9.43782 -32.7059 -152.164 538.007 -36.9068 -131.468 -95.3971 -1120.04 PRESSAVG: 2402600 496.239 128.008 -115.156 128.008 598.55 99.9702 -137.812 99.7928 -1078.47 GPRESSAVG: 2402600 494.203 121.917 -117.339 126.668 600.43 106.847 -127.951 90.8115 -1080.12 ENERGY: 2402600 6341.0002 12240.7669 5067.7422 240.4436 -113705.9700 1405.8756 1.8393 0.0000 35507.4030 -52900.8991 311.0938 -88408.3021 -52710.8001 310.3651 -11920.9691 28.1529 456256.5834 5.4410 4.8366 SMD 2402700 -25.7953 -4.82448 -17.0067 0 0 -114.104 PRESSURE: 2402700 -11566.1 366.548 -109.909 366.548 -11818.3 104.192 -133.651 103.6 -12983 GPRESSURE: 2402700 560.104 165.211 -77.8473 106.504 489.744 -232.576 -11.3206 -11.0685 -1108.62 PRESSAVG: 2402700 479.845 31.6559 -152.642 31.6559 562.155 138.498 -177.587 138.882 -930.58 GPRESSAVG: 2402700 487.914 39.381 -148.571 29.5981 559.004 147.442 -180.562 140.008 -931.301 ENERGY: 2402700 6341.8716 12299.8107 5080.9678 258.8847 -113307.5815 1208.9176 2.0590 0.0000 35293.3128 -52821.7574 309.2181 -88115.0702 -52634.4564 310.5918 -12122.4629 -19.5894 457278.6664 37.1400 38.5388 SMD 2402800 -26.3035 -4.99991 -17.3636 0 0 -89.3757 PRESSURE: 2402800 -11758.1 415.715 -315.302 415.715 -11384.1 333.421 -336.742 336.53 -13016.1 GPRESSURE: 2402800 570.038 363.707 -296.226 195.449 720.777 55.0245 -264.052 214.318 -1151.24 PRESSAVG: 2402800 548.154 25.4783 -4.74914 25.4783 561.495 103.213 -29.8154 103.301 -1173.27 GPRESSAVG: 2402800 548.251 25.4528 -4.57773 34.5867 563.276 106.23 -31.5866 101.105 -1168.99 ENERGY: 2402800 6464.2153 12252.7506 5105.4533 250.7510 -113228.6599 1232.4330 2.3156 0.0000 35012.9978 -52907.7433 306.7621 -87920.7411 -52722.8890 309.3453 -12052.7685 46.5262 457001.7718 -21.2054 -19.1541 SMD 2402900 -26.778 -4.48399 -17.1617 0 0 -103.477 PRESSURE: 2402900 -12367.9 108.906 -53.4574 108.906 -11636 137.112 -75.6949 140.696 -12732.7 GPRESSURE: 2402900 490.921 -162.969 -99.8215 74.4001 373.436 94.807 -55.7286 329.602 -1030.47 PRESSAVG: 2402900 523.604 9.39693 14.9174 9.39693 539.178 -26.9242 -8.15851 -23.3749 -1101.48 GPRESSAVG: 2402900 528.428 7.7414 14.5458 9.24533 539.437 -40.8024 -12.3072 -10.3877 -1106.42 ENERGY: 2402900 6441.4624 12315.2534 5079.7157 248.8239 -113306.7565 1194.9769 2.0646 0.0000 35144.9033 -52879.5565 307.9178 -88024.4597 -52692.0962 308.9470 -12245.5379 -55.3724 456490.6756 -12.9005 -12.8506 SMD 2403000 -26.7462 -4.14072 -17.2517 0 0 -97.2908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2403000 -11899.9 -162.406 405.175 -162.406 -11993.5 -138.084 377.395 -129.57 -13274.2 GPRESSURE: 2403000 819.014 -196.261 256.91 -89.2375 449.924 8.51131 204.509 -117.069 -1168.23 PRESSAVG: 2403000 509.317 -40.3743 44.1004 -40.3743 490.973 167.607 33.0209 172.118 -1030.16 GPRESSAVG: 2403000 505.016 -41.0531 44.6789 -41.8096 500.115 178.996 34.4055 175.828 -1033.57 TIMING: 2403000 CPU: 55902.3, 0.0232889/step Wall: 55902.3, 0.0232889/step, 23.2695 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2403000 6373.0754 12179.1419 5122.1483 242.4842 -113548.6323 1324.3113 2.2314 0.0000 35266.5593 -53038.6804 308.9837 -88305.2397 -52858.5557 308.5921 -12389.2293 33.5690 456049.8462 -9.9565 -9.4796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2403000 WRITING COORDINATES TO DCD FILE AT STEP 2403000 WRITING COORDINATES TO RESTART FILE AT STEP 2403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2403000 FINISHED WRITING RESTART VELOCITIES SMD 2403100 -25.7606 -3.56531 -17.7657 0 0 -61.6486 PRESSURE: 2403100 -12095.3 -32.9275 167.468 -32.9275 -11635.1 274.978 142.008 284.274 -13396.6 GPRESSURE: 2403100 550.51 -68.6101 168.977 -114.69 462.151 219.52 91.8348 171.319 -1111.16 PRESSAVG: 2403100 578.487 -32.0011 124.769 -32.0011 523.758 52.8014 99.696 64.3343 -1063.16 GPRESSAVG: 2403100 569.782 -22.4685 118.837 -39.2487 518.493 39.91 102.286 51.7505 -1045.33 ENERGY: 2403100 6457.3430 12292.1770 5020.6157 240.6257 -113571.8129 1259.8521 2.3254 0.0000 35253.5187 -53045.3554 308.8694 -88298.8740 -52866.6811 309.2603 -12375.6825 -32.8327 456394.4042 13.0288 14.3159 SMD 2403200 -25.3203 -3.74019 -17.2635 0 0 -96.61 PRESSURE: 2403200 -11926.7 -287.177 119.59 -287.177 -11942 404.654 109.219 410.504 -13449.3 GPRESSURE: 2403200 681.605 -110.989 111.26 -332.365 140.012 335.747 223.772 330.976 -1168.53 PRESSAVG: 2403200 543.519 -16.3361 78.0397 -16.3361 513.212 154.821 56.277 160.82 -1016.62 GPRESSAVG: 2403200 549.981 -23.0441 76.9853 -5.42178 511.968 164.701 53.1723 155.564 -1029.03 ENERGY: 2403200 6344.2760 12141.9763 4973.9065 238.6358 -113476.6017 1169.0048 1.1784 0.0000 35441.6294 -53165.9943 310.5175 -88607.6237 -52978.3668 309.4251 -12439.3145 -115.6369 456260.5264 13.3698 10.9734 SMD 2403300 -25.1217 -3.8195 -17.1305 0 0 -105.921 PRESSURE: 2403300 -11649.6 -115.511 -120.012 -115.511 -11841.2 24.063 -131.005 28.101 -13304.9 GPRESSURE: 2403300 450.45 46.0559 0.780381 -62.8009 261.147 143.079 -47.4441 97.6133 -1259.63 PRESSAVG: 2403300 593.14 -88.199 90.6727 -88.199 393.956 123.132 79.3387 130.917 -1029.87 GPRESSAVG: 2403300 591.784 -85.7224 82.5628 -90.1153 391.628 124.227 77.3467 144.036 -1036.77 ENERGY: 2403300 6378.0798 12284.1798 5078.7189 250.8965 -113363.4404 1091.6307 1.1587 0.0000 35026.5287 -53252.2474 306.8807 -88278.7760 -53066.3196 309.4709 -12265.2192 -182.6786 455821.9490 -14.2568 -17.7845 SMD 2403400 -25.3228 -3.08139 -17.1824 0 0 -102.381 PRESSURE: 2403400 -11756.3 -451.569 -20.0604 -451.569 -11450.4 -158.109 -35.0976 -154.707 -13420.7 GPRESSURE: 2403400 506.088 -330.719 132.868 -190.25 583.968 -107.873 -25.3245 148.007 -1104.04 PRESSAVG: 2403400 621.322 -70.3946 53.327 -70.3946 491.881 127.275 42.7877 127.874 -1109.51 GPRESSAVG: 2403400 623.149 -71.6249 66.0325 -63.659 493.826 126.908 41.1149 127.089 -1104.52 ENERGY: 2403400 6381.8031 12292.1462 5048.4313 247.9648 -113563.6100 1212.2300 0.8163 0.0000 35078.2763 -53301.9420 307.3340 -88380.2183 -53120.1626 308.1193 -12209.1616 -4.6609 455685.4595 1.2328 4.1518 SMD 2403500 -25.3217 -3.29479 -17.1264 0 0 -106.343 PRESSURE: 2403500 -11754.7 -46.2965 -176.242 -46.2965 -11578 -125.025 -191.897 -124.3 -13549.3 GPRESSURE: 2403500 540.156 -39.1047 10.7067 116.811 411.785 -116.935 -105.374 13.1025 -1506.93 PRESSAVG: 2403500 737.951 -49.0696 44.8343 -49.0696 542.544 -1.96853 29.634 -1.95855 -1265.22 GPRESSAVG: 2403500 732.585 -48.5593 45.4283 -53.234 545.048 -2.93794 39.2126 -1.63576 -1261.92 ENERGY: 2403500 6369.4221 12323.5499 5070.4935 249.3348 -113505.8886 1108.7034 1.4168 0.0000 35008.1053 -53374.8627 306.7192 -88382.9680 -53191.8300 308.2153 -12294.0018 -184.9980 455653.1169 5.0926 5.2361 SMD 2403600 -24.982 -3.34622 -17.1503 0 0 -104.756 PRESSURE: 2403600 -11535.4 -304.542 132.899 -304.542 -11408.1 152.828 111.164 161.599 -12708.4 GPRESSURE: 2403600 926.462 -249.992 222.146 -100.377 873.953 46.3349 143.61 216.119 -889.044 PRESSAVG: 2403600 792.864 -91.3185 130.251 -91.3185 440.645 74.1203 110.418 80.6746 -1304.85 GPRESSAVG: 2403600 796.51 -94.4812 128.242 -90.1859 440.599 76.9964 106.998 75.9921 -1309.77 ENERGY: 2403600 6307.2334 12158.3217 5030.1981 260.3811 -114003.2317 1408.1671 1.8753 0.0000 35381.7364 -53455.3187 309.9928 -88837.0550 -53265.5180 308.2250 -11883.9410 303.7902 455115.5243 -23.7795 -24.2189 SMD 2403700 -24.5333 -3.47626 -17.3832 0 0 -88.6444 PRESSURE: 2403700 -11520.5 -48.3298 301.089 -48.3298 -11676.8 59.0618 283.337 66.4029 -12905.9 GPRESSURE: 2403700 972.037 5.52474 232.774 57.6964 555.542 189.928 197.42 241.246 -981.124 PRESSAVG: 2403700 618.564 -92.4573 120.958 -92.4573 503.999 73.5736 100.163 82.859 -1202.7 GPRESSAVG: 2403700 629.437 -92.7357 119.935 -92.0295 496.51 72.4362 97.6024 82.4455 -1201.86 ENERGY: 2403700 6334.8297 12147.4657 5055.5444 254.1783 -113679.9050 1207.4679 1.4182 0.0000 35190.0276 -53488.9730 308.3131 -88679.0006 -53301.6503 307.8995 -12034.4028 182.1514 454891.6763 -26.7118 -25.3031 SMD 2403800 -24.6268 -3.04423 -17.1066 0 0 -107.931 PRESSURE: 2403800 -11914.8 -49.078 313.276 -49.078 -11945.7 -48.0217 300.051 -45.8116 -13618.5 GPRESSURE: 2403800 321.329 -124.132 177.551 100.824 224.967 179.427 228.427 143.623 -1520.61 PRESSAVG: 2403800 752.846 -83.3245 132.986 -83.3245 461.514 26.8041 113.89 31.5041 -1164.32 GPRESSAVG: 2403800 746.415 -76.0778 136.303 -77.0385 474.669 28.5788 109.781 35.2684 -1163.04 ENERGY: 2403800 6447.5910 12242.3245 5025.7873 256.3776 -113646.1489 1149.2459 0.7568 0.0000 35072.5477 -53451.5179 307.2838 -88524.0656 -53267.4973 307.8942 -12493.0218 -324.7723 454585.4245 16.6786 19.3482 SMD 2403900 -25.0915 -3.23208 -17.1281 0 0 -106.503 PRESSURE: 2403900 -11447.6 -41.4307 193.122 -41.4307 -11810.6 -15.6423 180.918 -12.5784 -13725.6 GPRESSURE: 2403900 839.935 -149.534 119.895 -148.012 561.04 59.2134 -86.6953 -143.043 -1064.84 PRESSAVG: 2403900 759.858 -16.0422 131.232 -16.0422 441.5 34.8296 119.374 39.3716 -1159.19 GPRESSAVG: 2403900 756.426 -26.6348 138.635 -30.8824 438.127 37.5743 123.439 27.2931 -1147.34 ENERGY: 2403900 6253.1766 12144.9628 5028.8188 223.7207 -113920.4642 1400.7948 0.9230 0.0000 35462.4616 -53405.6060 310.7000 -88868.0676 -53224.1786 308.1910 -12327.9256 112.0447 454711.0201 14.0576 15.7363 SMD 2404000 -25.4573 -2.84077 -16.9377 0 0 -119.801 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2404000 -11613.6 -293.744 470.495 -293.744 -11659.5 -167.38 458.074 -170.134 -13821 GPRESSURE: 2404000 641.498 -243.303 433.13 -156.444 449.934 120.671 330.247 -12.0021 -1353.66 PRESSAVG: 2404000 745.082 -83.5619 26.7796 -83.5619 542.754 43.0085 12.3518 42.0552 -1272.5 GPRESSAVG: 2404000 744.251 -79.1212 9.80342 -64.19 542.684 38.7113 18.0121 50.1986 -1278.74 TIMING: 2404000 CPU: 55925.5, 0.0231913/step Wall: 55925.5, 0.0231913/step, 23.1655 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2404000 6293.7773 12225.0159 5090.0004 263.0619 -113323.4666 1120.2542 1.1282 0.0000 35111.3136 -53218.9150 307.6235 -88330.2286 -53034.6442 308.4883 -12364.6814 -87.4080 455978.5035 5.1121 2.7329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2404000 WRITING COORDINATES TO DCD FILE AT STEP 2404000 WRITING COORDINATES TO RESTART FILE AT STEP 2404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2404000 FINISHED WRITING RESTART VELOCITIES SMD 2404100 -25.4355 -3.14591 -16.979 0 0 -117.001 PRESSURE: 2404100 -11435.2 145.182 244.286 145.182 -11637.5 126.423 243.573 125.771 -14275.2 GPRESSURE: 2404100 693.478 90.8277 -18.5121 137.378 311.342 300.527 239.647 72.4907 -1863.85 PRESSAVG: 2404100 868.602 14.3071 56.896 14.3071 468.882 46.0573 51.7245 40.0762 -1322.3 GPRESSAVG: 2404100 875.578 22.1617 61.4805 -3.20963 468.547 45.1856 44.6095 33.5363 -1331 ENERGY: 2404100 6386.3401 12194.1628 5034.4453 252.9299 -113447.8672 1026.9307 0.6786 0.0000 35190.1641 -53362.2157 308.3143 -88552.3798 -53173.7991 308.7588 -12449.3061 -286.3442 455805.3655 5.0625 4.3734 SMD 2404200 -25.2401 -2.92889 -17.5968 0 0 -74.1468 PRESSURE: 2404200 -11028.8 -156.609 28.1136 -156.609 -12044.5 38.5181 19.013 50.0852 -13477.8 GPRESSURE: 2404200 1002.24 -31.9755 -85.4519 -194.681 345.641 48.7047 -117.887 19.2853 -1095.45 PRESSAVG: 2404200 946.253 -59.0627 94.7042 -59.0627 420.06 106.015 91.7971 112.366 -1306.58 GPRESSAVG: 2404200 945.756 -68.8177 104.238 -54.604 423.808 111.915 93.9435 111.507 -1308.48 ENERGY: 2404200 6291.0995 12233.1051 5033.9830 265.2251 -113646.5445 1271.2678 0.8597 0.0000 35254.9707 -53296.0337 308.8821 -88551.0044 -53109.4209 308.6780 -12183.7188 84.1439 455331.4804 19.9111 20.3616 LDB: ============= START OF LOAD BALANCING ============== 55974.5 LDB: ============== END OF LOAD BALANCING =============== 55974.5 SMD 2404300 -25.3934 -2.9192 -17.9194 0 0 -51.8007 PRESSURE: 2404300 -11652.9 -182.459 419.92 -182.459 -12123.1 400.368 402.149 405.599 -13426.8 GPRESSURE: 2404300 823.246 -11.3825 227.87 -78.3959 152.094 322.946 367.103 204.222 -1331.03 PRESSAVG: 2404300 777.355 -29.1008 165.86 -29.1008 470.748 34.5242 154.377 42.7273 -1326.15 GPRESSAVG: 2404300 780.134 -30.4411 158.652 -20.5423 455.761 22.5592 148.896 55.4477 -1316.43 ENERGY: 2404300 6271.6830 12205.3148 5039.7018 230.2554 -113463.5529 1104.7730 1.1871 0.0000 35288.2633 -53322.3746 309.1738 -88610.6379 -53134.7937 308.3767 -12400.9531 -118.5641 455438.1775 -26.0143 -26.8444 LDB: ============= START OF LOAD BALANCING ============== 55976.8 LDB: TIME 55976.8 LOAD: AVG 1.54751 MAX 1.58694 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26293 LDB: TIME 55976.8 LOAD: AVG 1.54751 MAX 1.58694 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26293 LDB: ============== END OF LOAD BALANCING =============== 55976.8 SMD 2404400 -25.4239 -2.70526 -17.8954 0 0 -53.5416 PRESSURE: 2404400 -11580.5 29.4075 -353.192 29.4075 -11993.1 324.897 -368.018 327.423 -13436.5 GPRESSURE: 2404400 730.655 21.4177 -134.095 76.2366 319.511 297.964 -40.3136 351.399 -1329.12 PRESSAVG: 2404400 715.936 47.4413 6.456 47.4413 446.119 106.469 -13.3521 112.327 -1264.93 GPRESSAVG: 2404400 713.199 51.5244 9.495 43.2853 454.367 106.418 -10.4827 119.757 -1269.06 ENERGY: 2404400 6344.2056 12192.3216 4986.6736 251.5617 -113661.8854 1320.7870 1.2884 0.0000 35210.5132 -53354.5342 308.4926 -88565.0475 -53165.7572 309.1230 -12336.6787 -92.9833 455337.8560 -34.2918 -33.8309 SMD 2404500 -25.4139 -1.92569 -17.6426 0 0 -71.171 PRESSURE: 2404500 -10764.3 229.064 -197.753 229.064 -11594.6 128.263 -207.427 137.877 -13117.6 GPRESSURE: 2404500 989.836 202.645 -90.3102 11.3737 590.83 263.843 -55.0902 183.677 -985.393 PRESSAVG: 2404500 803.498 33.1811 74.3077 33.1811 431.785 113.86 61.1993 116.852 -1221.88 GPRESSAVG: 2404500 794.575 33.3696 76.2463 22.6566 436.718 130.363 60.6786 107.549 -1217.96 ENERGY: 2404500 6327.3389 12314.1716 4988.4135 261.8264 -113358.5420 1019.1156 1.2144 0.0000 34931.3740 -53515.0875 306.0470 -88446.4615 -53327.6119 308.2413 -11825.5030 198.4244 455260.5953 4.4679 4.4449 SMD 2404600 -25.6715 -2.02929 -17.2258 0 0 -100.199 PRESSURE: 2404600 -11196.3 241.667 513.215 241.667 -11902.7 -236.863 506.074 -240.419 -13888.6 GPRESSURE: 2404600 698.243 329.707 363.463 198.706 319.631 85.885 389.002 -24.8761 -1619.99 PRESSAVG: 2404600 972.823 101.848 27.0396 101.848 417.984 30.1601 20.9806 33.8692 -1369.91 GPRESSAVG: 2404600 977.387 101.756 18.7323 108.379 411.66 20.4958 17.4245 32.6817 -1366.38 ENERGY: 2404600 6324.6640 12267.1677 5045.2873 257.0177 -113340.7428 1016.7511 0.9884 0.0000 34836.2364 -53592.6302 305.2134 -88428.8666 -53405.0111 306.7538 -12329.1901 -200.7037 455205.2904 6.9666 7.5569 SMD 2404700 -26.3733 -2.22878 -16.9644 0 0 -118.434 PRESSURE: 2404700 -10901.8 155.13 215.751 155.13 -11816.6 -174.347 211.016 -189.174 -13246.2 GPRESSURE: 2404700 1058.23 216.844 6.18243 185.024 752.251 -14.9291 87.5991 -38.0455 -968.205 PRESSAVG: 2404700 869.498 29.0664 4.615 29.0664 429.654 68.8486 -9.00905 62.9562 -1269.6 GPRESSAVG: 2404700 868.734 29.2437 12.1199 30.4529 437.508 69.9719 -12.9998 65.9489 -1271.75 ENERGY: 2404700 6281.1378 12200.0120 5037.2815 250.2159 -113449.2088 1038.2349 2.0024 0.0000 35002.8780 -53637.4464 306.6734 -88640.3244 -53447.3725 306.7889 -11988.2143 280.7570 454093.3127 9.8492 11.4967 SMD 2404800 -26.1375 -2.51473 -16.853 0 0 -126.24 PRESSURE: 2404800 -11439.6 -55.758 -45.5967 -55.758 -12537.6 19.3791 -66.9413 17.8096 -13769.9 GPRESSURE: 2404800 462.09 -130.542 57.7266 -276.619 -20.3097 131.91 90.6371 -50.9672 -1563.32 PRESSAVG: 2404800 756.002 23.1633 71.3858 23.1633 487.463 88.9831 51.5859 81.4581 -1213.85 GPRESSAVG: 2404800 755.162 17.0945 70.8179 16.5211 487.269 88.0907 58.2178 77.8775 -1216.01 ENERGY: 2404800 6398.2714 12278.9690 5036.7721 254.2443 -113397.1129 854.1260 1.8234 0.0000 34877.6954 -53695.2114 305.5767 -88572.9067 -53514.6711 307.1962 -12582.3936 -373.8455 454336.7303 9.8732 8.8070 SMD 2404900 -25.5242 -2.90194 -16.7839 0 0 -131.114 PRESSURE: 2404900 -11525.5 80.3802 -166.312 80.3802 -12018.9 121.21 -195.528 127.273 -13469.3 GPRESSURE: 2404900 753.789 -8.81298 -323.319 -45.3176 292.425 17.127 -215.424 18.8294 -1233.33 PRESSAVG: 2404900 724.911 18.3889 82.2562 18.3889 502.311 40.5469 56.0743 42.8322 -1147.98 GPRESSAVG: 2404900 725.132 25.2203 76.6849 21.7808 495.614 30.4585 72.411 45.529 -1148.02 ENERGY: 2404900 6398.9599 12365.6796 4997.8737 261.4675 -113472.4746 1065.7673 2.5755 0.0000 34830.2651 -53549.8860 305.1611 -88380.1511 -53370.3534 307.6554 -12337.9218 -62.3712 454206.2955 26.4156 24.2411 SMD 2405000 -25.1481 -3.23711 -17.0282 0 0 -114.208 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2405000 -11186 123.255 239.126 123.255 -11809.6 -1.41434 194.48 19.046 -12901.8 GPRESSURE: 2405000 984.661 188.436 140.058 158.939 653.033 41.1889 -21.0619 -92.3968 -730.634 PRESSAVG: 2405000 747.397 69.8363 62.1204 69.8363 392.91 35.4021 27.2731 47.0926 -1140.08 GPRESSAVG: 2405000 757.191 80.6619 64.0892 77.7223 394.817 48.4937 18.0486 40.4388 -1138.29 TIMING: 2405000 CPU: 55948.7, 0.0231992/step Wall: 55948.7, 0.0231992/step, 23.1669 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2405000 6361.0348 12289.7294 4973.1350 266.1738 -113941.9461 1523.3183 4.4432 0.0000 35007.2682 -53516.8432 306.7119 -88524.1115 -53335.6769 308.1428 -11965.8085 302.3535 454208.5456 0.0752 4.5739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2405000 WRITING COORDINATES TO DCD FILE AT STEP 2405000 WRITING COORDINATES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART VELOCITIES SMD 2405100 -25.0579 -3.24621 -17.5199 0 0 -80.1179 PRESSURE: 2405100 -11173.1 -232.754 160.746 -232.754 -11907.7 35.6591 114.643 51.1176 -13470.6 GPRESSURE: 2405100 661.672 -235.83 66.3617 -229.064 211.594 174.323 80.4211 80.5043 -1528.01 PRESSAVG: 2405100 765.311 -34.6995 72.2559 -34.6995 400.079 71.8399 24.8396 93.031 -1221.66 GPRESSAVG: 2405100 763.3 -46.5062 68.3468 -44.7961 394.475 77.9752 19.0285 91.7823 -1225.61 ENERGY: 2405100 6377.1840 12314.2650 5014.1390 240.5038 -113534.0775 1200.8145 4.8182 0.0000 34856.0742 -53526.2789 305.3872 -88382.3531 -53347.0464 307.8233 -12183.7946 -218.2494 456238.6506 -18.7575 -22.6102 SMD 2405200 -25.1696 -2.75609 -17.9335 0 0 -51.4498 PRESSURE: 2405200 -11644.8 -55.287 -346.929 -55.287 -12092.4 304.98 -387.257 315.245 -13607.4 GPRESSURE: 2405200 561.164 83.2394 -166.397 216.872 222.359 310.973 -208.074 214.669 -1400.78 PRESSAVG: 2405200 766.791 -36.6984 -58.0067 -36.6984 444.563 96.7775 -103.334 107.279 -1132.58 GPRESSAVG: 2405200 764.007 -35.6379 -49.9829 -35.3339 443.124 86.7953 -100.365 112.573 -1129.28 ENERGY: 2405200 6253.3932 12211.8156 5006.9279 234.1334 -113491.6760 1129.9031 3.8075 0.0000 35129.8346 -53521.8606 307.7858 -88651.6953 -53329.4173 307.8372 -12448.1963 -205.7536 456703.5995 26.2591 25.9514 SMD 2405300 -25.2243 -2.54592 -17.6302 0 0 -72.5908 PRESSURE: 2405300 -11656 -21.7186 20.6259 -21.7186 -11537.7 61.5179 -16.09 63.0791 -13431.7 GPRESSURE: 2405300 653.297 18.7102 -86.2812 -10.3726 446.602 64.3912 55.657 -32.6449 -1255.95 PRESSAVG: 2405300 684.543 -13.6659 56.3828 -13.6659 363.333 150.375 16.8222 153.743 -1051.37 GPRESSAVG: 2405300 681.579 -7.34511 61.5969 -15.9049 370.908 149.577 20.4388 153.428 -1049.38 ENERGY: 2405300 6379.5487 12158.8105 5036.4439 243.8951 -113574.1109 1154.1675 2.8377 0.0000 35056.3982 -53542.0093 307.1424 -88598.4075 -53356.2078 307.3469 -12208.4689 -52.0163 456863.0468 -1.1637 1.0372 SMD 2405400 -24.8908 -2.30643 -17.555 0 0 -77.8884 PRESSURE: 2405400 -12641.8 -491.849 -204.869 -491.849 -11607.8 -277.882 -223.977 -290.736 -13571.3 GPRESSURE: 2405400 13.8378 -293.713 90.5627 -111.368 521.229 -377.398 -120.164 -127.08 -1247.46 PRESSAVG: 2405400 723.55 -62.2924 57.0225 -62.2924 493.29 56.5924 29.8393 54.0558 -1189.29 GPRESSAVG: 2405400 730.12 -76.1346 57.1867 -58.048 488.486 63.9921 20.6889 55.4392 -1190.96 ENERGY: 2405400 6399.9776 12207.0110 4952.9832 267.4671 -113966.4827 1350.4387 1.3906 0.0000 35220.0235 -53567.1908 308.5759 -88787.2143 -53378.7918 307.6421 -12606.9718 -237.4638 455791.2984 9.1822 9.2140 SMD 2405500 -24.7959 -2.16443 -17.6422 0 0 -71.8939 PRESSURE: 2405500 -11230.3 -148.272 162.596 -148.272 -11577.5 -325.234 155.164 -350.685 -12795.7 GPRESSURE: 2405500 1126.62 -87.9872 -81.3161 -82.5974 738.424 -170.145 16.8209 -210.478 -467.403 PRESSAVG: 2405500 692.023 -61.9935 -12.9391 -61.9935 459.717 -23.6247 -24.9766 -44.5608 -1070.77 GPRESSAVG: 2405500 692.298 -44.5959 -19.1409 -64.4269 463.857 -28.282 -13.954 -42.5284 -1080.94 ENERGY: 2405500 6424.6518 12235.5487 5048.3462 255.9561 -114056.7238 1639.4181 2.0237 0.0000 34956.3490 -53494.4301 306.2658 -88450.7791 -53309.4335 307.4147 -11867.8641 465.8803 455503.6011 26.9914 25.0708 SMD 2405600 -25.0735 -1.35765 -17.8835 0 0 -55.1988 PRESSURE: 2405600 -11418.2 -301.182 -19.6952 -301.182 -11397.7 -232.545 -29.4962 -250.224 -12846.7 GPRESSURE: 2405600 756.067 -257.763 -138.573 -34.7512 771.162 35.662 -124.315 -130.762 -1072.23 PRESSAVG: 2405600 627.798 -11.9555 -1.22007 -11.9555 490.112 -28.2385 -6.69157 -48.0435 -1123.52 GPRESSAVG: 2405600 616.841 -25.7931 -0.489604 -3.26713 490.644 -31.0014 -14.6434 -45.252 -1116.77 ENERGY: 2405600 6325.8556 12249.0654 5006.9724 229.6573 -113545.9267 1182.1019 1.5132 0.0000 35006.5134 -53544.2476 306.7053 -88550.7609 -53350.7167 307.3621 -11887.5428 151.6673 455788.2262 -1.8697 -3.0947 SMD 2405700 -25.2499 -1.13189 -18.0561 0 0 -43.2752 PRESSURE: 2405700 -11096.9 -167.214 -196.104 -167.214 -11709.8 113.915 -207.184 109.941 -13268.7 GPRESSURE: 2405700 951.351 13.8349 114.068 -65.8914 569.816 181.075 107.78 53.2331 -1094.06 PRESSAVG: 2405700 649.266 -34.642 73.7276 -34.642 543.094 -57.6905 64.072 -67.4048 -1196.1 GPRESSAVG: 2405700 645.413 -38.0223 71.2044 -34.9438 551.188 -56.2556 64.1393 -69.4428 -1199.62 ENERGY: 2405700 6510.9490 12133.2792 5037.9347 235.0312 -113504.0351 1198.1451 0.9186 0.0000 34823.7786 -53563.9987 305.1043 -88387.7773 -53378.2063 306.7745 -12025.1298 142.3698 455771.4226 -1.2476 -1.0077 SMD 2405800 -25.5581 -1.31229 -18.0736 0 0 -42.1298 PRESSURE: 2405800 -11059 151.01 -243.912 151.01 -11452 343.484 -259.97 337.793 -13469.7 GPRESSURE: 2405800 1077.74 277.794 -53.2837 95.8056 767.177 336.451 -209.348 175.045 -1040.11 PRESSAVG: 2405800 800.528 20.7632 -61.4388 20.7632 496.771 65.0913 -74.3993 59.288 -1322.98 GPRESSAVG: 2405800 820.913 26.8288 -63.4228 10.7794 495.026 66.6594 -65.8021 51.2129 -1319.47 ENERGY: 2405800 6347.8739 12246.9289 4956.3003 261.1522 -113867.7230 1363.7420 2.0090 0.0000 35139.7738 -53549.9428 307.8728 -88689.7166 -53361.1186 307.4442 -11993.5698 268.2674 454672.8787 -8.5595 -1.1761 SMD 2405900 -25.2771 -1.54911 -18.2826 0 0 -27.6824 PRESSURE: 2405900 -11897.8 -44.479 -90.2183 -44.479 -11924.6 -189.363 -105.815 -196.033 -14353.9 GPRESSURE: 2405900 406.539 29.6626 -93.9349 -62.3445 480.033 -79.4012 10.6959 73.9681 -1870.18 PRESSAVG: 2405900 630.738 16.201 23.2577 16.201 633.256 24.2816 9.19523 21.3738 -1308.59 GPRESSAVG: 2405900 627.836 24.5118 21.6545 15.3769 624.665 17.1756 12.5227 29.5156 -1303.91 ENERGY: 2405900 6315.2406 12254.6426 5005.0180 268.6606 -113635.2381 1131.1576 1.7440 0.0000 35180.7483 -53478.0263 308.2318 -88658.7747 -53289.7981 307.7717 -12725.4068 -327.8711 455233.8741 -14.8638 -17.1353 SMD 2406000 -25.321 -1.70075 -18.2704 0 0 -28.5946 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2406000 -11339 -220.341 -106.825 -220.341 -11019.7 -16.0584 -121.079 -26.814 -13951.9 GPRESSURE: 2406000 1102.87 -159.803 0.079183 -160.904 1272.15 236.122 74.6131 229.609 -1305.7 PRESSAVG: 2406000 736.467 -19.3562 -3.49734 -19.3562 679.235 -1.45986 -18.6908 -8.95216 -1370.31 GPRESSAVG: 2406000 728.522 -31.3087 11.6931 -22.944 682.86 -0.771486 -38.1023 -0.287345 -1370.55 TIMING: 2406000 CPU: 55972, 0.0232908/step Wall: 55972, 0.0232908/step, 23.252 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2406000 6442.9067 12174.0190 5027.8439 246.5815 -113998.5308 1442.5854 1.7481 0.0000 35160.7015 -53502.1448 308.0562 -88662.8462 -53314.6089 308.1199 -12103.5351 356.4398 454101.9354 15.1303 13.6109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2406000 WRITING COORDINATES TO DCD FILE AT STEP 2406000 WRITING COORDINATES TO RESTART FILE AT STEP 2406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2406000 FINISHED WRITING RESTART VELOCITIES SMD 2406100 -25.3425 -1.80176 -18.005 0 0 -47.1086 PRESSURE: 2406100 -11680.9 -147.769 -94.5528 -147.769 -11842 164.924 -107.117 160.977 -14133.1 GPRESSURE: 2406100 538.653 -238.742 24.307 -79.2267 364.92 320.717 46.8556 205.84 -1714.4 PRESSAVG: 2406100 740.457 -107.746 -25.0858 -107.746 602.91 51.1512 -37.4726 40.0939 -1324.62 GPRESSAVG: 2406100 745.875 -108.222 -32.5768 -94.3089 601.894 62.4844 -22.0865 21.0006 -1325.35 ENERGY: 2406100 6487.7451 12129.1810 5027.7903 226.7552 -113827.7673 1306.5137 0.9799 0.0000 35132.8262 -53515.9760 307.8120 -88648.8022 -53332.8548 308.3499 -12551.9893 -270.2759 454801.4039 6.2506 7.4740 SMD 2406200 -25.4528 -1.8448 -18.1879 0 0 -34.4673 PRESSURE: 2406200 -11692.8 -94.4843 -338.928 -94.4843 -11458.8 80.1865 -348.444 84.7718 -13677.2 GPRESSURE: 2406200 627 -292.827 -137.81 -58.5389 761.774 26.5603 -235.014 205.67 -1610.76 PRESSAVG: 2406200 703.455 -20.8805 -18.5553 -20.8805 625.594 26.8445 -31.9525 26.8306 -1337.33 GPRESSAVG: 2406200 703.08 -19.5046 -24.3227 -25.6256 624.108 16.7019 -34.7582 24.6078 -1344.53 ENERGY: 2406200 6312.8596 12289.5873 5014.7275 248.4785 -113619.9236 1225.4688 1.3347 0.0000 35033.7305 -53493.7367 306.9438 -88527.4673 -53312.7204 307.8008 -12276.2788 -73.9954 455154.2695 -2.7608 -5.7819 SMD 2406300 -25.7926 -1.6578 -18.4475 0 0 -16.498 PRESSURE: 2406300 -11733.8 -317.565 260.496 -317.565 -11295 -376.456 269.881 -371.873 -13411.2 GPRESSURE: 2406300 657.105 -205.262 232.391 -207.949 658.957 -151.26 263.742 -96.2719 -1122.42 PRESSAVG: 2406300 677.019 -5.82902 145.029 -5.82902 555.944 77.2457 144.483 79.8259 -1221.5 GPRESSAVG: 2406300 674.935 4.43234 152.267 -3.3393 550.162 85.2609 131.226 87.1944 -1216.61 ENERGY: 2406300 6403.9206 12262.8904 5066.9778 259.5417 -113810.2754 1427.6091 1.4583 0.0000 34997.2074 -53390.6700 306.6238 -88387.8774 -53211.0735 307.8893 -12146.6946 64.5484 455575.9679 3.8211 2.8295 SMD 2406400 -25.9358 -1.396 -18.2185 0 0 -32.4828 PRESSURE: 2406400 -11687.6 48.0789 -37.4309 48.0789 -11207.5 -253.509 -5.69746 -258.936 -13517.2 GPRESSURE: 2406400 551.881 102.296 121.884 -128.634 759.377 0.699458 -15.3464 -143.188 -1409.5 PRESSAVG: 2406400 698.784 -14.3787 54.5753 -14.3787 477.704 -25.6258 68.1544 -20.6115 -1284.99 GPRESSAVG: 2406400 687.613 -14.9544 45.1563 -19.6048 494.233 -22.6084 84.8907 -23.2168 -1282.12 ENERGY: 2406400 6402.0932 12304.3810 5006.3693 243.9190 -113582.3227 1185.1413 1.2295 0.0000 35003.3421 -53435.8474 306.6775 -88439.1895 -53256.6765 308.2099 -12137.3894 -32.7482 455235.4841 -36.1687 -33.4231 SMD 2406500 -25.465 -1.12062 -18.1749 0 0 -35.5768 PRESSURE: 2406500 -11443.2 263.847 277.457 263.847 -11715.9 -124.92 294.541 -115.707 -13678.8 GPRESSURE: 2406500 1049.68 265.218 391.172 286.955 838.623 -153.092 240.975 -59.7741 -1010.64 PRESSAVG: 2406500 677.511 67.8478 98.1386 67.8478 530.96 -51.1511 119.745 -47.7433 -1286.93 GPRESSAVG: 2406500 692.912 57.223 107.025 74.1699 526.955 -52.3349 116.026 -39.8444 -1283.78 ENERGY: 2406500 6337.7621 12166.1029 5032.7491 241.9038 -114021.5700 1479.3009 1.2847 0.0000 35306.2555 -53456.2110 309.3315 -88762.4665 -53265.1702 308.1458 -12279.2687 292.5518 453975.3875 -26.1525 -21.3052 SMD 2406600 -25.474 -1.27722 -18.2889 0 0 -27.7284 PRESSURE: 2406600 -11551 179.61 45.9621 179.61 -12202.4 -134.463 56.041 -125.277 -13425 GPRESSURE: 2406600 1000.97 87.526 3.26631 234.839 357.301 -45.3051 98.2801 -25.142 -1172.9 PRESSAVG: 2406600 753.526 -59.8371 90.0452 -59.8371 511.24 29.615 104.922 37.4021 -1235.64 GPRESSAVG: 2406600 748.848 -63.6373 77.0409 -61.2994 511.803 27.3972 97.473 27.7605 -1243.7 ENERGY: 2406600 6282.0107 12341.0610 5031.2168 244.5085 -113611.5507 1138.0238 1.3240 0.0000 35162.5864 -53410.8194 308.0727 -88573.4058 -53225.9083 307.7848 -12392.7827 61.7891 454957.6032 9.7084 5.6494 SMD 2406700 -25.4881 -1.2654 -18.0905 0 0 -41.5863 PRESSURE: 2406700 -11541.2 -297.272 15.592 -297.272 -12716.3 169.55 21.4567 176.835 -13524.8 GPRESSURE: 2406700 903.374 20.0204 -63.1074 -17.3951 -105.159 -82.9961 -186.285 45.464 -1322.54 PRESSAVG: 2406700 712.733 23.8189 51.7506 23.8189 459.029 94.9181 54.9544 106.895 -1318.06 GPRESSAVG: 2406700 710.188 43.246 48.4377 15.7533 456.95 85.7503 73.4052 115.085 -1320.45 ENERGY: 2406700 6383.5518 12226.6010 5029.6153 246.7843 -113877.6002 1210.1263 1.6187 0.0000 35344.9274 -53434.3753 309.6703 -88779.3028 -53252.1239 308.6936 -12594.1051 -174.7739 454523.1701 -48.7666 -51.1051 SMD 2406800 -25.7377 -1.12947 -17.9604 0 0 -50.6951 PRESSURE: 2406800 -11257.4 -113.681 228.94 -113.681 -11501.8 16.3814 239.92 13.5288 -13140.7 GPRESSURE: 2406800 938.535 -54.0464 144.763 -145.404 612.09 65.1624 142.436 12.4798 -903.675 PRESSAVG: 2406800 624.976 76.6279 37.0789 76.6279 553.619 218.601 45.0055 220.713 -1118.49 GPRESSAVG: 2406800 618.938 71.0582 57.0288 88.2159 552.774 214.316 40.4311 212.412 -1115.47 ENERGY: 2406800 6354.7589 12289.1817 5034.8960 229.8029 -113491.8552 1027.0669 1.5986 0.0000 35125.8936 -53428.6566 307.7512 -88554.5502 -53244.7689 308.5059 -11966.6378 215.6501 454826.6771 20.0361 18.7491 SMD 2406900 -25.2581 -1.37155 -18.0268 0 0 -46.1477 PRESSURE: 2406900 -11370.2 -28.6849 87.2712 -28.6849 -12293.9 213.266 107.339 221.39 -13460.3 GPRESSURE: 2406900 808.779 -57.7421 165.888 49.2418 394.973 158.923 125.984 105.164 -1523.15 PRESSAVG: 2406900 602.208 16.1763 -11.4837 16.1763 581.332 101.722 5.57008 102.395 -1163.8 GPRESSAVG: 2406900 606.437 13.5434 -15.9796 1.45752 591.178 107.752 6.64837 100.399 -1164.71 ENERGY: 2406900 6301.6726 12306.4126 5061.4133 243.5962 -113588.1596 1183.9853 1.4864 0.0000 35087.3971 -53402.1962 307.4140 -88489.5933 -53208.7364 308.2205 -12374.8012 -106.4672 454892.7615 6.5800 10.9691 SMD 2407000 -24.9216 -1.54647 -17.9763 0 0 -49.7242 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2407000 -11232.5 -32.5667 -113.02 -32.5667 -11559.1 49.2234 -99.1946 64.085 -13387.3 GPRESSURE: 2407000 878.635 11.5869 -172.169 187.897 1050.6 -143.365 -157.977 -181.525 -1280.09 PRESSAVG: 2407000 662.957 81.707 109.31 81.707 531.827 131.199 124.386 144.378 -1248.37 GPRESSAVG: 2407000 657.715 86.0651 100.839 89.7405 523.666 139.23 122.042 139.177 -1252.81 TIMING: 2407000 CPU: 55995.4, 0.0234162/step Wall: 55995.4, 0.0234162/step, 23.3706 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2407000 6432.9161 12179.1783 5012.6931 246.3688 -113446.1082 1128.2648 2.2784 0.0000 35164.9170 -53279.4917 308.0931 -88444.4087 -53092.0489 307.5945 -12059.6447 216.3826 455416.4562 -17.8613 -23.8081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2407000 WRITING COORDINATES TO DCD FILE AT STEP 2407000 WRITING COORDINATES TO RESTART FILE AT STEP 2407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2407000 FINISHED WRITING RESTART VELOCITIES SMD 2407100 -25.2681 -1.86738 -18.1912 0 0 -34.8643 PRESSURE: 2407100 -11211.2 -108.469 241.62 -108.469 -11939.1 471.942 233.919 476.692 -13361.8 GPRESSURE: 2407100 816.664 57.0868 93.4744 40.3646 310.618 181.581 80.894 121.425 -1220 PRESSAVG: 2407100 678.073 -23.7678 -64.4694 -23.7678 456.536 102.276 -61.6835 111.989 -1098.72 GPRESSAVG: 2407100 681.969 -20.4768 -48.9492 -8.54994 455.149 92.3097 -72.6811 128.655 -1099.51 ENERGY: 2407100 6387.4776 12152.0196 5004.2449 261.6329 -113554.7974 1183.7987 0.6649 0.0000 35309.7245 -53255.2343 309.3618 -88564.9588 -53076.3076 308.2206 -12170.6862 -30.9059 455907.3273 11.9631 12.5371 SMD 2407200 -25.883 -1.84519 -18.0961 0 0 -41.5397 PRESSURE: 2407200 -11602 109.03 -35.8207 109.03 -11931.9 353.568 -41.7488 346.239 -13057.9 GPRESSURE: 2407200 600.229 128.012 -38.3092 -103.653 121.748 177.054 112.303 356.75 -1014.36 PRESSAVG: 2407200 727.871 43.0756 54.3006 43.0756 497.495 289.891 50.3795 287.001 -1142.67 GPRESSAVG: 2407200 726.898 33.9861 49.029 21.9993 497.887 295.787 59.59 283.281 -1140.69 ENERGY: 2407200 6323.8442 12272.0218 5088.2391 239.5113 -113922.8994 1525.9278 0.6517 0.0000 35107.5239 -53365.1796 307.5903 -88472.7036 -53172.8474 308.2562 -12197.2434 -97.4622 455352.7408 27.5639 28.0308 SMD 2407300 -26.0352 -1.64478 -18.3903 0 0 -21.1726 PRESSURE: 2407300 -11323.2 -102.763 98.6257 -102.763 -11676.5 -157.882 85.0806 -163.027 -13323.8 GPRESSURE: 2407300 701.415 2.32224 97.907 0.724855 576.456 -162.69 85.3619 -119.671 -1208.32 PRESSAVG: 2407300 740.284 70.3209 49.1677 70.3209 438.428 125.02 39.1965 118.236 -1148.37 GPRESSAVG: 2407300 745.698 65.6906 48.8709 72.845 440.103 128.849 35.8145 121.131 -1151.57 ENERGY: 2407300 6348.8807 12194.5509 5085.9470 247.2900 -113448.2987 1041.8472 0.9661 0.0000 35187.3902 -53341.4267 308.2900 -88528.8169 -53152.4239 307.5722 -12107.8017 23.1849 455320.4332 10.1147 11.4115 SMD 2407400 -26.0158 -1.56666 -18.831 0 -0 9.37623 PRESSURE: 2407400 -11475 -326.297 52.2429 -326.297 -11530.6 -27.251 36.4124 -19.3751 -12703.6 GPRESSURE: 2407400 1002.19 -100.626 70.9771 -25.2898 568.248 180.827 116.449 0.587116 -666.882 PRESSAVG: 2407400 670.326 -61.5172 -27.9294 -61.5172 466.571 101.429 -33.4101 97.5722 -1143.77 GPRESSAVG: 2407400 670.433 -52.028 -35.3263 -57.428 466.564 103.279 -38.5837 93.6214 -1140.94 ENERGY: 2407400 6471.1719 12187.6695 5058.1918 271.5298 -113545.4644 1132.2439 0.9885 0.0000 35134.7628 -53288.9062 307.8289 -88423.6690 -53107.7912 308.2449 -11903.0702 301.1853 454993.2681 -2.2910 -1.3152 SMD 2407500 -25.9113 -1.17299 -18.9456 0 -0 17.2705 PRESSURE: 2407500 -11611.8 -219.251 -252.12 -219.251 -11735.5 333.992 -256.757 335.298 -13010.2 GPRESSURE: 2407500 555.727 -254.005 -64.9409 -145.098 215.169 429.09 -150.586 520.669 -1323.11 PRESSAVG: 2407500 562.368 -76.3438 -43.8931 -76.3438 560.18 123.606 -58.2562 131.316 -1136.13 GPRESSAVG: 2407500 573.622 -79.126 -33.2195 -66.7687 552.331 119.837 -64.4019 140.413 -1135.89 ENERGY: 2407500 6421.9553 12282.3358 5034.8510 252.0407 -113551.9727 1202.1343 1.2675 0.0000 35104.4679 -53252.9200 307.5635 -88357.3880 -53069.8355 309.0762 -12119.1724 -184.0725 455831.4947 -4.5262 -3.3127 SMD 2407600 -25.809 -1.30759 -18.6596 0 0 -2.66538 PRESSURE: 2407600 -12072.4 -20.0236 360.275 -20.0236 -11437.9 60.601 361.29 64.6338 -13588.2 GPRESSURE: 2407600 369.894 -66.4507 301.128 -84.8252 540.956 309.682 254.382 104.031 -1336.77 PRESSAVG: 2407600 540.498 -42.643 58.3792 -42.643 590.012 101.666 56.8905 109.088 -1178.97 GPRESSAVG: 2407600 532.163 -47.4375 52.3624 -54.0981 592.325 99.1049 62.343 99.6501 -1174.84 ENERGY: 2407600 6436.6283 12348.3831 5047.6605 248.0758 -113636.2309 1324.1327 1.0248 0.0000 35034.3921 -53195.9336 306.9496 -88230.3257 -53016.1596 308.4722 -12366.1984 -141.9728 456058.4045 -16.1551 -16.7850 SMD 2407700 -25.8476 -1.70221 -18.8077 0 -0 7.55128 PRESSURE: 2407700 -12240.2 106.08 108.191 106.08 -12156.3 225.698 109.788 232.125 -13907.9 GPRESSURE: 2407700 381.519 -114.065 -99.172 -3.57371 302.272 221.332 -110.777 378.443 -1271.94 PRESSAVG: 2407700 520.704 11.5135 5.15203 11.5135 653.56 70.0908 5.49704 74.718 -1187.36 GPRESSAVG: 2407700 520.25 5.83303 -3.11604 12.6756 659.508 71.4597 12.8959 75.4807 -1189.07 ENERGY: 2407700 6405.5747 12342.5572 5048.3223 255.5544 -113640.9589 1195.5794 0.9940 0.0000 35234.2192 -53158.1579 308.7003 -88392.3770 -52969.0737 308.7238 -12768.1377 -196.0496 455942.4811 -4.3665 -3.1036 SMD 2407800 -25.958 -2.04212 -19.1146 0 -0 28.8067 PRESSURE: 2407800 -10882.1 107.564 343.671 107.564 -11119.7 38.3604 337.214 39.5321 -12769.4 GPRESSURE: 2407800 1409.58 17.3981 179.589 127.992 1332.52 133.828 161.4 213.228 -386.081 PRESSAVG: 2407800 606.629 47.2123 82.5924 47.2123 635.722 201.833 80.2481 203.031 -1235.42 GPRESSAVG: 2407800 607.684 46.3502 81.9418 49.8245 627.604 205.039 92.5599 201.109 -1240.91 ENERGY: 2407800 6343.2161 12274.6795 5006.3647 248.0187 -113812.1670 1602.0366 0.8799 0.0000 35307.5155 -53029.4561 309.3425 -88336.9716 -52841.5383 308.7090 -11590.4285 785.3398 455567.8712 2.3095 -1.8751 SMD 2407900 -26.332 -2.1942 -18.8469 0 -0 10.1378 PRESSURE: 2407900 -12021.2 -27.009 279.261 -27.009 -11444.3 -179.597 269.736 -172.586 -13428.1 GPRESSURE: 2407900 496.787 -142.946 256.316 -106.992 602.221 -64.9061 245.327 -35.5581 -1328.69 PRESSAVG: 2407900 643.839 37.86 191.563 37.86 542.945 57.0173 185.293 65.6633 -1190.31 GPRESSAVG: 2407900 637.744 56.4364 200.097 30.0805 541.362 58.5411 169.625 70.7821 -1186.47 ENERGY: 2407900 6440.5220 12237.7585 5020.3613 253.2944 -113326.5389 1156.7337 0.4720 0.0000 35173.5334 -53043.8635 308.1686 -88217.3969 -52861.6038 308.8847 -12297.8730 -76.5612 457472.8577 -1.1753 -2.4530 SMD 2408000 -26.3095 -2.0347 -18.8531 0 -0 10.4991 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2408000 -12118.6 -10.3297 180.903 -10.3297 -11967.8 123.375 173.143 134.262 -13738.4 GPRESSURE: 2408000 -6.62254 -163.18 315.732 -33.4896 145.042 170.379 96.8911 154.042 -1767.79 PRESSAVG: 2408000 640.675 16.1262 81.1067 16.1262 569.103 96.5689 78.9818 99.5344 -1314.13 GPRESSAVG: 2408000 644.808 -1.62249 79.8424 16.6212 566.285 82.535 86.9931 107.321 -1309.68 TIMING: 2408000 CPU: 56018.7, 0.0232884/step Wall: 56018.7, 0.0232884/step, 23.2366 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2408000 6325.8019 12405.2128 5053.3412 246.6904 -113704.3231 1327.5678 0.4774 0.0000 35239.4586 -53105.7730 308.7462 -88345.2316 -52919.0837 309.3638 -12608.2598 -543.1237 456384.1440 -34.7835 -32.8621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2408000 WRITING COORDINATES TO DCD FILE AT STEP 2408000 WRITING COORDINATES TO RESTART FILE AT STEP 2408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2408000 FINISHED WRITING RESTART VELOCITIES SMD 2408100 -25.7645 -1.85522 -18.3282 0 0 -26.0406 PRESSURE: 2408100 -11161.6 255.639 3.56981 255.639 -11027.3 5.00909 7.1621 19.8751 -13186.5 GPRESSURE: 2408100 803.012 142.444 -46.7086 44.0696 1089.04 172.494 189.872 18.4203 -1113.14 PRESSAVG: 2408100 740.056 0.692718 79.2027 0.692718 435.814 82.7829 75.7907 95.5859 -1096.05 GPRESSAVG: 2408100 735.302 14.9018 81.9259 -1.99888 439.015 97.8416 72.2144 72.344 -1098.04 ENERGY: 2408100 6295.3183 12226.2486 5106.0355 245.7194 -113706.9024 1419.5275 1.0240 0.0000 35265.6872 -53147.3419 308.9760 -88413.0291 -52961.5452 308.8312 -11791.7856 259.6372 456944.0611 26.6055 25.4262 SMD 2408200 -25.3737 -1.93702 -17.5158 0 0 -82.5551 PRESSURE: 2408200 -11922.2 -15.2474 -250.374 -15.2474 -11812.8 -281.072 -260.339 -274.102 -13467.5 GPRESSURE: 2408200 219.548 -96.2772 -77.0498 15.1606 120.346 -281.219 15.3427 -217.071 -1510.72 PRESSAVG: 2408200 579.445 -8.65444 73.0092 -8.65444 482.015 -15.9724 69.5326 -6.20643 -1079.49 GPRESSAVG: 2408200 585.447 -10.5226 73.3244 -0.00163616 479.882 -17.7313 61.4185 9.67032 -1083.55 ENERGY: 2408200 6476.2573 12297.0656 5078.0433 255.9711 -113382.8934 1177.4880 0.8829 0.0000 34890.3027 -53206.8825 305.6871 -88097.1852 -53025.6010 308.0083 -12400.8153 -390.2739 457518.5241 -6.0102 -6.0752 LDB: ============= START OF LOAD BALANCING ============== 56067.7 LDB: ============== END OF LOAD BALANCING =============== 56067.7 SMD 2408300 -24.7942 -1.58231 -17.3269 0 0 -95.7494 PRESSURE: 2408300 -10822.4 40.8255 -255.686 40.8255 -11250.2 -119.04 -265.835 -117.514 -13005.9 GPRESSURE: 2408300 1045.63 -20.5841 -170.982 -89.2261 632.264 -256.556 109.564 -127.561 -773.718 PRESSAVG: 2408300 618.555 52.5556 15.9896 52.5556 534.89 150.193 7.45549 154.883 -1163.79 GPRESSAVG: 2408300 615.21 46.1482 8.8838 49.5297 542.136 153.988 17.6512 140.607 -1149.66 ENERGY: 2408300 6445.1845 12325.7783 5067.4244 228.3162 -113824.0332 1274.3177 1.6166 0.0000 35298.3236 -53183.0719 309.2620 -88481.3955 -52996.0404 308.8255 -11692.8248 301.3918 454956.4703 -3.4477 2.5632 LDB: ============= START OF LOAD BALANCING ============== 56070.1 LDB: TIME 56070.1 LOAD: AVG 1.54238 MAX 1.58731 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25891 LDB: TIME 56070.1 LOAD: AVG 1.54238 MAX 1.58731 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25891 LDB: ============== END OF LOAD BALANCING =============== 56070.1 SMD 2408400 -25.275 -2.22451 -16.7184 0 0 -138.098 PRESSURE: 2408400 -11618.1 -68.1163 173.336 -68.1163 -11725 311.595 180.792 317.119 -13920.3 GPRESSURE: 2408400 623.093 -92.9551 50.8433 -86.2822 347.789 192.525 78.7776 289.857 -1597.07 PRESSAVG: 2408400 835.765 -84.8311 -98.2056 -84.8311 460.438 76.3968 -98.4886 78.0417 -1222.81 GPRESSAVG: 2408400 831.2 -82.0279 -93.1939 -91.8893 460.823 75.6622 -90.3745 87.928 -1227.51 ENERGY: 2408400 6446.4652 12382.4721 5003.7221 253.6994 -113979.4111 1435.8862 1.5759 0.0000 35328.2593 -53127.3308 309.5242 -88455.5901 -52938.7140 310.1768 -12421.1285 -208.7291 456244.8873 24.4628 21.5045 SMD 2408500 -25.4896 -2.73533 -16.7748 0 0 -134.244 PRESSURE: 2408500 -11720.2 0.594734 142.28 0.594734 -11855.5 281.114 148.868 282.928 -13454.3 GPRESSURE: 2408500 821.497 76.5105 2.71838 11.6437 751.007 -3.5996 85.1454 55.9441 -1226.12 PRESSAVG: 2408500 736.334 -4.2897 87.4486 -4.2897 485.672 110.77 94.672 113.176 -1222.53 GPRESSAVG: 2408500 743.177 -7.88748 87.094 4.53644 486.103 109.743 78.5048 119.311 -1224.91 ENERGY: 2408500 6407.7178 12356.1427 5089.7276 273.5629 -114073.2946 1642.2829 1.6554 0.0000 35275.1953 -53027.0100 309.0593 -88302.2053 -52840.7705 309.4051 -12343.3320 115.4623 455084.9784 -0.1735 1.4561 SMD 2408600 -25.5203 -2.71833 -17.5075 0 0 -83.4108 PRESSURE: 2408600 -11545.3 -129.679 149.472 -129.679 -11734 -37.3378 148.148 -40.5417 -13498.2 GPRESSURE: 2408600 499.1 67.9006 88.3232 3.94472 181.742 40.9257 376.592 -105.059 -1342.88 PRESSAVG: 2408600 814.883 -17.5868 14.6463 -17.5868 447.224 149.267 16.4046 148.928 -1205.24 GPRESSAVG: 2408600 811.59 -9.35669 16.2786 -19.9395 443.082 145.284 19.7382 137.353 -1202.33 ENERGY: 2408600 6325.2941 12460.6098 5020.7170 234.1686 -113404.7448 1116.8373 0.8445 0.0000 35204.3201 -53041.9533 308.4384 -88246.2734 -52860.8723 309.9963 -12259.1815 -220.6809 456143.2997 18.9558 17.4482 SMD 2408700 -25.2819 -2.28359 -17.5124 0 0 -83.136 PRESSURE: 2408700 -11472.2 -53.893 -168.775 -53.893 -11885.6 216.372 -180.23 220.247 -13780.1 GPRESSURE: 2408700 886.265 160.354 -13.8681 53.2705 169.846 199.563 -97.6637 295.265 -1376.15 PRESSAVG: 2408700 902.135 -59.0008 30.9108 -59.0008 372.933 44.8948 26.5314 45.1861 -1298.7 GPRESSAVG: 2408700 900.294 -52.9133 34.4447 -62.7133 381.906 44.4774 36.1844 50.78 -1299.94 ENERGY: 2408700 6352.5376 12375.6213 5010.7325 228.4778 -113849.9192 1486.0187 0.6975 0.0000 35355.8874 -53039.9465 309.7663 -88395.8338 -52854.4105 309.9672 -12379.2937 -106.6786 455776.5550 -7.8786 -5.9133 SMD 2408800 -24.9438 -1.76276 -16.9634 0 0 -121.35 PRESSURE: 2408800 -12134.9 -333.816 -215.988 -333.816 -12067.5 97.6785 -218.669 95.9393 -13600 GPRESSURE: 2408800 250.136 -107.625 -93.8293 -304.13 281.34 89.2487 -35.4125 231.158 -1244.27 PRESSAVG: 2408800 717.159 -49.6353 42.2943 -49.6353 484.642 130.106 34.2069 133.772 -1163.62 GPRESSAVG: 2408800 723.341 -60.5667 29.4125 -52.9977 469.24 137.129 35.2265 133.478 -1168.81 ENERGY: 2408800 6424.7762 12448.9731 5110.2768 282.5195 -113459.7292 1132.8319 0.4925 0.0000 35109.7675 -52950.0917 307.6099 -88059.8592 -52764.8104 310.2220 -12600.8057 -237.5990 456590.0190 12.7268 7.9246 SMD 2408900 -24.8603 -1.7114 -17.0176 0 0 -117.654 PRESSURE: 2408900 -11919 -283.251 -261.53 -283.251 -11973.2 215.416 -267.703 206.502 -14009.5 GPRESSURE: 2408900 181.747 -121.555 45.381 -165.437 335.574 187.531 9.76783 209.804 -1661.35 PRESSAVG: 2408900 663.788 -49.6586 -92.1469 -49.6586 490.264 39.3443 -100.618 31.7269 -1143.36 GPRESSAVG: 2408900 654.83 -42.4929 -88.0755 -50.5159 494.939 37.193 -100.052 30.8482 -1144.99 ENERGY: 2408900 6458.5399 12364.3815 5061.2711 246.8572 -114031.1491 1468.1541 0.5605 0.0000 35436.4274 -52994.9573 310.4719 -88431.3847 -52811.8681 310.3517 -12633.8866 -381.3423 456320.8592 3.5627 1.5931 SMD 2409000 -25.2464 -2.07987 -17.6983 0 0 -70.4285 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2409000 -11243.7 191.13 -270.704 191.13 -11537.6 238.469 -278.398 238.044 -13500.2 GPRESSURE: 2409000 878.098 253.016 -69.3294 21.2012 884.736 -7.79943 52.4408 137.823 -1089.74 PRESSAVG: 2409000 744.572 -56.378 61.5342 -56.378 532.223 135.036 55.913 129.894 -1310.59 GPRESSAVG: 2409000 746.538 -61.9963 64.2057 -49.1044 531.943 128.904 48.5609 130.912 -1304.72 TIMING: 2409000 CPU: 56042, 0.0233677/step Wall: 56042, 0.0233677/step, 23.3092 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2409000 6464.2543 12378.0406 5024.3864 253.4829 -113857.7279 1391.4799 0.9592 0.0000 35435.1795 -52909.9451 310.4610 -88345.1246 -52727.9917 310.0210 -12093.8192 224.3655 455847.7478 -11.2643 -8.7453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2409000 WRITING COORDINATES TO DCD FILE AT STEP 2409000 WRITING COORDINATES TO RESTART FILE AT STEP 2409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2409000 FINISHED WRITING RESTART VELOCITIES SMD 2409100 -25.6002 -2.16529 -18.424 0 0 -20.0826 PRESSURE: 2409100 -11486.1 241.069 -73.1257 241.069 -11637.5 48.3241 -87.1141 43.1974 -12895.3 GPRESSURE: 2409100 946.837 111.074 7.81685 156.294 769.329 182.76 -68.4517 187.919 -707.682 PRESSAVG: 2409100 696.274 0.843952 -99.6278 0.843952 451.546 30.0673 -109.579 29.7755 -1227.93 GPRESSAVG: 2409100 701.286 5.9036 -103.242 -8.90314 460.333 45.3086 -106.721 31.0241 -1234.97 ENERGY: 2409100 6442.7197 12363.7353 5050.3320 260.1453 -113741.4759 1384.1838 0.5888 0.0000 35292.9448 -52946.8263 309.2148 -88239.7711 -52760.0286 310.0940 -12006.3412 336.1612 455378.2831 -26.7032 -24.4518 SMD 2409200 -25.9614 -1.64967 -18.6905 0 0 -1.63602 PRESSURE: 2409200 -11202 156.897 -43.0019 156.897 -11540.8 139.89 -51.7466 137.262 -13113.1 GPRESSURE: 2409200 1021.09 218.288 138.568 362.667 609.278 104.728 279.922 10.0018 -1171.64 PRESSAVG: 2409200 675.415 -15.3149 -70.3176 -15.3149 479.715 42.0298 -80.7571 37.1384 -1223.35 GPRESSAVG: 2409200 683.614 -15.4893 -67.0734 -7.3042 467.829 26.5045 -78.3428 41.4445 -1226.61 ENERGY: 2409200 6428.5069 12328.6648 5022.7254 243.4719 -113712.6304 1393.1982 0.3300 0.0000 35210.9504 -53084.7828 308.4964 -88295.7332 -52897.9810 309.8409 -11951.9612 152.9099 455901.5295 -22.7405 -25.0554 SMD 2409300 -25.9156 -1.06577 -18.6836 0 0 -2.18028 PRESSURE: 2409300 -12154.7 7.32095 -239.312 7.32095 -11692.2 -190.337 -251.656 -195.913 -13588.1 GPRESSURE: 2409300 65.9667 121.722 127.531 9.15292 282.182 -17.8181 -51.0195 -77.0034 -1342.92 PRESSAVG: 2409300 701.112 109.258 58.4704 109.258 553.616 42.1428 48.6835 36.1252 -1207.9 GPRESSAVG: 2409300 691.214 96.7873 66.7912 109.507 555.869 40.109 36.5487 34.2439 -1201.29 ENERGY: 2409300 6445.1345 12339.1727 4956.1115 242.8103 -113204.4784 972.7032 0.5996 0.0000 35189.2727 -53058.6740 308.3065 -88247.9467 -52868.5528 309.2423 -12478.3398 -331.5901 457273.0422 15.6077 15.2638 SMD 2409400 -25.8894 -1.60413 -18.3316 0 0 -26.7093 PRESSURE: 2409400 -11604.2 498.788 -252.461 498.788 -11574.5 -232.185 -271.355 -229.611 -13168.4 GPRESSURE: 2409400 779.833 234.313 -11.4227 198.226 559.66 -6.66255 -70.7244 -109.446 -884.188 PRESSAVG: 2409400 693.368 21.1695 -42.6306 21.1695 517.996 17.0648 -57.3571 15.7593 -1096.61 GPRESSAVG: 2409400 698.234 33.9238 -48.9878 29.2665 517.718 28.1516 -56.2789 17.0646 -1096.65 ENERGY: 2409400 6413.7039 12184.4459 4967.9372 239.6382 -113613.9224 1455.9868 0.6791 0.0000 35250.0983 -53101.4331 308.8394 -88351.5314 -52917.2593 308.6841 -12115.6945 151.7683 455331.9030 38.2505 39.7666 SMD 2409500 -25.4719 -1.75836 -18.3006 0 0 -28.9323 PRESSURE: 2409500 -11382.4 64.1632 -224.726 64.1632 -11378.3 -80.5298 -253.194 -65.8966 -13516.8 GPRESSURE: 2409500 608.101 -55.0652 92.7292 -232.861 755.496 -44.4647 -36.3033 -105.002 -1346.31 PRESSAVG: 2409500 588.003 3.18954 -18.0092 3.18954 560.629 72.6276 -43.726 82.7901 -1218.35 GPRESSAVG: 2409500 575.837 -2.86462 -23.6065 -3.0035 564.822 71.1884 -33.1874 80.0977 -1219.99 ENERGY: 2409500 6497.5050 12249.3736 5010.3833 238.5102 -113733.9322 1481.4705 2.3596 0.0000 35124.5123 -53129.8177 307.7391 -88254.3300 -52943.9494 308.5060 -12092.5200 5.7631 455512.0388 -23.2388 -26.4445 SMD 2409600 -24.9211 -1.60229 -18.2689 0 0 -31.2037 PRESSURE: 2409600 -11812.3 5.16679 3.65067 5.16679 -12389.6 33.9616 -17.8284 48.4594 -14059 GPRESSURE: 2409600 419.637 5.4198 13.4829 -80.5031 94.2353 -140.088 -119.981 106.116 -1482.81 PRESSAVG: 2409600 730.799 45.3174 76.5839 45.3174 512.228 30.3712 50.225 46.7471 -1186.63 GPRESSAVG: 2409600 734.098 37.9962 74.9162 49.9165 514.581 29.6805 50.0685 35.2885 -1174.33 ENERGY: 2409600 6506.1485 12428.3103 5025.0992 236.2353 -113588.8155 1214.8149 2.3340 0.0000 35045.1364 -53130.7371 307.0437 -88175.8734 -52948.2190 309.0965 -12753.6565 -322.9800 456003.9337 18.8001 24.7813 SMD 2409700 -24.9641 -1.76805 -18.2285 0 0 -34.0803 PRESSURE: 2409700 -12443.1 325.3 176.717 325.3 -12059.2 162.935 146.902 170.495 -13951.8 GPRESSURE: 2409700 303.671 230.434 128.289 323.935 390.619 7.88521 200.38 47.5484 -1619.7 PRESSAVG: 2409700 660.969 112.364 8.34913 112.364 404.606 -69.1873 -17.0353 -58.6119 -1031.85 GPRESSAVG: 2409700 675.126 132.281 9.00032 109.59 398.416 -73.086 -12.7701 -48.1548 -1047.46 ENERGY: 2409700 6543.3656 12328.2043 5008.0956 254.8574 -113720.7977 1278.1192 2.0088 0.0000 35184.7304 -53121.4165 308.2667 -88306.1468 -52935.1287 308.9209 -12818.0542 -308.4709 456015.8109 11.2404 8.6937 SMD 2409800 -25.3098 -2.25485 -17.8154 0 0 -62.8506 PRESSURE: 2409800 -10897.2 389.076 256.994 389.076 -11911.9 187.074 214.861 194.804 -12705.6 GPRESSURE: 2409800 1013.42 230.316 -67.3892 207.594 567.724 210.152 -2.62791 5.58399 -750.12 PRESSAVG: 2409800 575.887 134.365 110.201 134.365 523.784 39.1367 75.1408 44.9989 -1160.13 GPRESSAVG: 2409800 564.611 120.98 101.788 135.999 525.782 39.7842 68.7602 36.2801 -1164.87 ENERGY: 2409800 6374.4500 12366.3142 4992.0183 239.4458 -113833.4884 1417.9815 4.2696 0.0000 35351.8078 -53087.2012 309.7306 -88439.0090 -52893.0256 309.0830 -11838.2511 277.0067 456622.5053 -20.1540 -24.8257 SMD 2409900 -25.56 -2.42657 -17.3816 0 0 -93.0611 PRESSURE: 2409900 -11432.2 262.312 299.732 262.312 -11203.9 -169.47 262.643 -166.711 -12719.1 GPRESSURE: 2409900 496.544 111.45 106.292 210.258 938.899 98.0054 138.726 -114.911 -605.293 PRESSAVG: 2409900 568.752 187.651 37.3554 187.651 534.216 -34.4843 3.97099 -33.5344 -1119.5 GPRESSAVG: 2409900 564.951 190.955 49.2961 174.745 537.454 -27.3443 -6.88677 -35.4096 -1111.19 ENERGY: 2409900 6254.2524 12297.0592 5027.4223 280.3419 -113508.2410 1345.5801 3.6601 0.0000 35347.3139 -52952.6112 309.6912 -88299.9251 -52758.9702 309.8712 -11785.0634 276.7166 455970.9461 -5.5092 -2.9293 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2410000 -25.8566 -2.51162 -17.0462 0 0 -116.436 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2410000 -12137.8 17.9422 -136.157 17.9422 -11763.3 16.912 -166.373 22.5189 -13371.3 GPRESSURE: 2410000 10.5736 -34.9308 -197.573 -115.126 477.102 145.064 -41.0995 -6.19815 -1161.91 PRESSAVG: 2410000 649.72 96.7994 210.007 96.7994 552.354 -52.2427 172.448 -45.0548 -1179.89 GPRESSAVG: 2410000 662.362 94.0622 204.289 108.441 547.939 -62.7586 187.116 -37.2101 -1175.31 TIMING: 2410000 CPU: 56065.4, 0.0233286/step Wall: 56065.4, 0.0233286/step, 23.2638 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410000 6384.3685 12356.3306 5103.9546 267.7855 -113567.9509 1156.1947 2.6903 0.0000 35295.1852 -53001.4415 309.2345 -88296.6268 -52805.3428 309.3802 -12424.1668 -224.7462 455653.3692 7.3960 11.6640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2410000 WRITING COORDINATES TO DCD FILE AT STEP 2410000 WRITING COORDINATES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART VELOCITIES SMD 2410100 -25.4984 -3.00771 -17.2294 0 0 -103.777 PRESSURE: 2410100 -10901.7 234.93 306.974 234.93 -11316.2 -47.0975 268.942 -36.2287 -13331.9 GPRESSURE: 2410100 940.154 -2.02037 38.1388 165.48 765.099 -17.0762 90.9144 -93.6968 -976.728 PRESSAVG: 2410100 658.889 105.997 120.075 105.997 467.013 13.3414 89.4848 22.0664 -1123.65 GPRESSAVG: 2410100 652.86 113.009 125.98 106.13 468.236 17.7543 88.9186 22.5139 -1131.08 ENERGY: 2410100 6467.7508 12215.0379 5080.8920 246.4257 -113496.9419 1243.9528 3.5077 0.0000 35317.7819 -52921.5932 309.4324 -88239.3751 -52733.1478 309.2417 -11849.9470 242.8419 455635.8315 0.7505 -3.3269 SMD 2410200 -25.4234 -3.53612 -17.8888 0 0 -58.0256 PRESSURE: 2410200 -11394.7 634.108 -47.6574 634.108 -11314.3 476.699 -86.5269 480.503 -13240.3 GPRESSURE: 2410200 865.356 178.266 -220.133 252.486 932.562 245.426 -39.6403 351.918 -905.622 PRESSAVG: 2410200 756.551 123.367 195.98 123.367 446.408 -9.07312 153.757 -3.6306 -1182.93 GPRESSAVG: 2410200 755.962 122.909 191.194 118.638 448.18 -6.94165 141.481 -0.653082 -1176.33 ENERGY: 2410200 6450.9369 12155.8808 5023.1420 237.6916 -113634.7238 1494.0062 3.0619 0.0000 35266.7585 -53003.2459 308.9854 -88270.0044 -52820.9559 309.3574 -11983.0962 297.4320 456095.6738 6.6754 9.2722 SMD 2410300 -25.7318 -3.0059 -17.5277 0 0 -83.1896 PRESSURE: 2410300 -11925.9 32.1905 407.288 32.1905 -11542.5 231.843 374.426 234.411 -13894.1 GPRESSURE: 2410300 530.897 248.333 358.167 90.4911 491.99 15.0035 284.201 204.751 -1679.24 PRESSAVG: 2410300 658.32 67.48 93.4205 67.48 586.696 49.7547 58.9598 54.3984 -1202.92 GPRESSAVG: 2410300 658.745 63.5154 96.523 77.5033 580.363 46.3753 63.358 49.4664 -1199.8 ENERGY: 2410300 6367.7056 12287.0128 5005.5671 261.7067 -113333.5148 1210.6223 2.4648 0.0000 35233.0360 -52965.3996 308.6899 -88198.4356 -52775.1371 308.9238 -12454.1541 -218.7844 456374.1727 14.0332 13.1019 SMD 2410400 -25.9011 -2.74187 -17.295 0 0 -99.4233 PRESSURE: 2410400 -11423.6 132.572 150.3 132.572 -11836.9 -112.927 113.249 -104.916 -13762.2 GPRESSURE: 2410400 805.294 67.5606 137.21 84.0442 446.65 47.0283 14.7621 100.1 -1735.15 PRESSAVG: 2410400 626.244 133.727 173.877 133.727 519.901 32.5077 136.954 40.6812 -1010.72 GPRESSAVG: 2410400 625.411 127.313 169.091 135.369 521.86 44.8549 134.414 37.8784 -1019.09 ENERGY: 2410400 6360.2149 12376.3350 5097.7569 255.2248 -113277.0121 929.3959 2.8376 0.0000 35419.0778 -52836.1692 310.3199 -88255.2470 -52641.7354 308.8499 -12340.8664 -161.0690 455970.3815 45.1403 42.7265 SMD 2410500 -25.564 -2.86389 -17.8388 0 0 -61.7099 PRESSURE: 2410500 -11954.8 -119.198 -108.84 -119.198 -11646.7 -64.45 -149.129 -54.3333 -13596.7 GPRESSURE: 2410500 796.865 47.9694 -3.86181 -21.92 605.716 -130.887 -151.173 90.608 -1498.32 PRESSAVG: 2410500 570.45 -2.83241 105.562 -2.83241 511.423 -25.7699 71.0451 -17.3392 -1176.03 GPRESSAVG: 2410500 566.817 -5.88702 109.472 -6.88992 519.26 -36.5178 76.1441 -3.61363 -1174.85 ENERGY: 2410500 6445.2403 12336.2206 5093.2033 231.2768 -113618.2858 1348.3516 2.9470 0.0000 35328.0153 -52833.0308 309.5221 -88161.0461 -52649.6443 310.0736 -12399.4042 -31.9132 456274.4790 -31.3869 -29.5919 SMD 2410600 -25.2209 -2.84227 -18.3573 0 0 -25.7587 PRESSURE: 2410600 -11326.8 -268.075 -100.838 -268.075 -10622.7 161.88 -136.33 167.874 -13145 GPRESSURE: 2410600 1110.26 -137.594 -13.7574 -53.1781 1071.11 236.474 -81.2335 145.2 -1155.03 PRESSAVG: 2410600 606.212 -42.0347 46.9148 -42.0347 645.478 39.9183 7.52356 46.7175 -1280.22 GPRESSAVG: 2410600 604.547 -38.6045 53.0027 -50.6147 638.662 39.1372 8.21675 36.3736 -1275.56 ENERGY: 2410600 6439.6661 12307.9472 5049.2546 250.3588 -113299.5977 1173.2996 2.4694 0.0000 35247.3340 -52829.2680 308.8152 -88076.6020 -52642.4618 309.9674 -11698.1653 342.1123 455606.3526 -9.5084 -10.7821 SMD 2410700 -25.1417 -2.71495 -18.4049 0 0 -22.5185 PRESSURE: 2410700 -12312.3 -223.344 80.3153 -223.344 -11622 14.0661 47.1802 26.4204 -13718.5 GPRESSURE: 2410700 142.522 -92.5465 169.165 -39.7484 520.33 75.398 201.133 95.0264 -1561.62 PRESSAVG: 2410700 465.815 -56.5314 -19.5143 -56.5314 653.506 70.0157 -51.3567 79.1397 -1164.43 GPRESSAVG: 2410700 475.426 -49.9867 -26.7399 -59.7183 652.271 67.3449 -53.1538 77.1948 -1175.63 ENERGY: 2410700 6465.6699 12207.0918 5114.1966 265.1328 -113086.0824 847.0862 3.4070 0.0000 35293.1033 -52890.3948 309.2162 -88183.4981 -52691.8689 310.0510 -12550.9216 -299.5896 455977.3514 -15.0354 -15.9791 SMD 2410800 -25.3292 -3.03314 -17.9105 0 0 -56.9379 PRESSURE: 2410800 -11495.5 93.0317 362.233 93.0317 -11452.5 407.143 335.447 419.625 -12822.5 GPRESSURE: 2410800 842.291 -21.6449 394.077 212.696 875.131 455.055 89.0281 380.492 -691.009 PRESSAVG: 2410800 581.727 -36.3272 59.3364 -36.3272 565.246 126.28 29.3991 137.618 -1118.06 GPRESSAVG: 2410800 579.836 -33.4628 67.4078 -38.8961 568.064 129.101 24.0736 137.506 -1111.5 ENERGY: 2410800 6496.5722 12340.5307 5055.0089 235.3368 -113215.9187 1186.4595 3.5215 0.0000 35078.5189 -52819.9701 307.3362 -87898.4890 -52641.1367 309.8372 -11923.5016 342.1378 455071.1248 9.6380 12.1319 SMD 2410900 -25.398 -3.49183 -17.8381 0 0 -62.0403 PRESSURE: 2410900 -11421.5 143.736 133.121 143.736 -12038.7 522.543 95.6492 533.018 -13290.1 GPRESSURE: 2410900 812.885 130.647 111.389 200.989 260.648 277.608 133.878 426.917 -1157.65 PRESSAVG: 2410900 611.618 149.078 101.865 149.078 496.067 135.441 64.7165 148.893 -1108.95 GPRESSAVG: 2410900 607.938 140.208 90.112 152.443 494.518 141.474 73.9809 138.976 -1110.1 ENERGY: 2410900 6487.1324 12484.0140 5057.4347 238.4989 -113562.2506 1341.6384 3.4085 0.0000 35175.4182 -52774.7056 308.1851 -87950.1238 -52584.9434 310.3919 -12250.1010 -28.0377 454326.4032 -0.4227 -2.5465 SMD 2411000 -25.4484 -3.51343 -17.7326 0 0 -69.4357 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2411000 -11541.4 7.70141 435.867 7.70141 -11374.3 194.046 404.611 201.681 -13530.6 GPRESSURE: 2411000 778.057 -11.3109 178.703 -138.1 589.578 101.827 261.285 128.765 -1147.8 PRESSAVG: 2411000 655.304 56.6662 148.473 56.6662 520.046 105.3 116.904 113.817 -1146.87 GPRESSAVG: 2411000 651.27 64.8857 155.206 58.0664 517.566 95.722 113.764 135.295 -1145.23 TIMING: 2411000 CPU: 56088.7, 0.0233754/step Wall: 56088.7, 0.0233754/step, 23.304 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2411000 6418.3666 12328.8624 5069.9649 258.9945 -113373.3076 1163.4009 2.2195 0.0000 35252.6513 -52878.8474 308.8618 -88131.4987 -52685.4862 310.7963 -12148.7571 73.2777 455079.0480 9.4930 7.8699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2411000 WRITING COORDINATES TO DCD FILE AT STEP 2411000 WRITING COORDINATES TO RESTART FILE AT STEP 2411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2411000 FINISHED WRITING RESTART VELOCITIES SMD 2411100 -25.4137 -3.25321 -17.4733 0 0 -87.5195 PRESSURE: 2411100 -12150.5 378.144 659.295 378.144 -11682.3 -212.493 637.055 -218.817 -13151.4 GPRESSURE: 2411100 422.547 117.489 202.856 22.4889 522.019 -53.5684 343.127 -41.4731 -894.625 PRESSAVG: 2411100 651.947 54.017 86.2705 54.017 538.808 88.904 60.7475 88.7997 -1243.81 GPRESSAVG: 2411100 652.727 45.9433 91.9556 57.155 534.598 93.8695 50.8888 89.6604 -1247.67 ENERGY: 2411100 6408.7911 12292.0753 5049.8971 248.3546 -113544.6398 1283.5230 1.7851 0.0000 35337.4777 -52922.7358 309.6050 -88260.2135 -52729.2103 310.5460 -12328.0497 16.6470 455317.6043 -17.6853 -20.1136 SMD 2411200 -25.3149 -3.04155 -17.7059 0 0 -71.4312 PRESSURE: 2411200 -11808.2 409.989 165.286 409.989 -11433.7 81.1318 141.372 74.8236 -13519.6 GPRESSURE: 2411200 366.349 154.042 90.7325 92.4061 240.89 62.7723 173.429 59.0098 -1385.95 PRESSAVG: 2411200 580.632 9.84862 157.369 9.84862 692.08 61.7393 133.945 53.7602 -1266.28 GPRESSAVG: 2411200 577.371 12.627 160.447 4.36504 683.807 50.5256 142.346 49.7121 -1260.22 ENERGY: 2411200 6441.4952 12324.0767 5069.7649 251.9968 -113448.3082 1185.3673 2.5316 0.0000 35298.7887 -52874.2870 309.2660 -88173.0758 -52686.0892 310.2976 -12253.8342 -259.5716 455743.3215 2.1424 0.3197 SMD 2411300 -25.3504 -2.48931 -18.1467 0 0 -40.8773 PRESSURE: 2411300 -11661.6 187.884 113.489 187.884 -11123.9 267.459 92.8432 270.129 -13386.6 GPRESSURE: 2411300 557.049 136.047 183.78 -10.098 696.112 42.595 103.96 324.775 -1284.4 PRESSAVG: 2411300 525.079 69.1527 127.458 69.1527 624.2 153.083 103.712 152.183 -1101.93 GPRESSAVG: 2411300 530.139 75.5588 120.79 66.6734 634.458 156.65 109.765 147.055 -1104.51 ENERGY: 2411300 6378.2746 12356.6038 5040.9738 218.1180 -113474.6220 1137.9698 2.9178 0.0000 35524.1653 -52815.5989 311.2406 -88339.7643 -52631.4614 310.4596 -12057.3633 -10.4131 455505.2897 15.7836 20.0297 SMD 2411400 -25.3816 -1.96339 -18.6586 0 0 -5.37815 PRESSURE: 2411400 -11528.2 89.0649 256.417 89.0649 -11291.8 58.6115 221.865 42.5979 -13717.3 GPRESSURE: 2411400 764.108 168.543 190.494 -46.2315 730.348 -61.5599 101.786 -183.487 -1422.79 PRESSAVG: 2411400 751.98 -13.3747 57.186 -13.3747 500.623 110.078 28.5002 101.985 -1299.29 GPRESSAVG: 2411400 757.362 -6.22061 51.9011 1.14065 501.907 117.256 23.874 101.395 -1299.86 ENERGY: 2411400 6475.7693 12424.2673 5066.9560 241.7299 -113467.2931 1219.9385 6.3657 0.0000 35253.5810 -52778.6855 308.8700 -88032.2665 -52593.4228 310.3217 -12179.0887 23.8881 455923.0742 -15.5612 -13.5300 SMD 2411500 -25.4894 -1.62574 -18.5733 0 0 -11.3754 PRESSURE: 2411500 -11988.4 128.621 274.289 128.621 -11332.9 17.4472 237.881 6.79376 -13606.1 GPRESSURE: 2411500 364.579 236.719 343.674 288.934 599.444 -13.0733 170.193 19.2372 -1429.41 PRESSAVG: 2411500 656.818 4.76988 18.9917 4.76988 591.582 137.867 -13.017 126.438 -1241.15 GPRESSAVG: 2411500 656.552 -4.37765 24.2892 3.4331 588.629 138.362 -20.5149 127.073 -1239.82 ENERGY: 2411500 6492.5168 12250.4108 5101.8902 252.3792 -113300.6362 1119.0185 5.4340 0.0000 35343.2362 -52735.7504 309.6555 -88078.9866 -52548.4002 310.4335 -12309.1374 -155.1305 456920.5688 2.4169 1.7883 SMD 2411600 -25.8928 -1.72415 -17.9863 0 0 -52.2248 PRESSURE: 2411600 -11141 -386.427 218.017 -386.427 -11412.9 55.384 183.888 50.3744 -12883.5 GPRESSURE: 2411600 1091.84 -117.396 253.459 34.6904 696.87 -65.5618 -23.52 75.7381 -827.656 PRESSAVG: 2411600 734.44 64.068 31.1089 64.068 519.898 5.71374 -9.13006 -5.21833 -1155.89 GPRESSAVG: 2411600 735.07 62.926 25.7295 44.731 518.284 8.66462 4.88868 1.44019 -1158.12 ENERGY: 2411600 6512.1816 12402.4132 5094.9247 254.6605 -113361.6156 1182.1094 4.0867 0.0000 35221.8387 -52689.4007 308.5918 -87911.2394 -52497.9029 310.1079 -11812.4735 320.3513 456757.9718 32.8162 31.7452 SMD 2411700 -26.4592 -1.70232 -18.2061 0 0 -37.0235 PRESSURE: 2411700 -12116.4 -106.752 -285.075 -106.752 -10976.4 175.214 -305.459 175.08 -13386.6 GPRESSURE: 2411700 300.524 147.114 -170.252 236.233 1091.85 156.658 -30.2987 228.991 -995.625 PRESSAVG: 2411700 686.237 77.7183 45.1234 77.7183 515.346 164.964 12.2641 163.581 -1217.54 GPRESSAVG: 2411700 684.849 81.3607 57.7898 80.777 518.947 149.725 0.305083 151.251 -1214.95 ENERGY: 2411700 6471.5982 12392.7195 5040.3001 235.5645 -113410.1074 1296.5264 3.1799 0.0000 35191.0179 -52779.2009 308.3218 -87970.2187 -52588.6290 309.9419 -12159.7730 132.2503 456695.5539 -5.3198 -3.7179 SMD 2411800 -26.1209 -1.79544 -18.6534 0 0 -6.01992 PRESSURE: 2411800 -12017.9 -24.9849 125.35 -24.9849 -11772.8 570.818 109.389 568.245 -13923.9 GPRESSURE: 2411800 194.773 153.964 250.621 83.1077 283.803 371.707 201.564 485.983 -1733.46 PRESSAVG: 2411800 654.856 122.758 -8.5587 122.758 544.263 119.451 -25.941 118.037 -1153.66 GPRESSAVG: 2411800 654.768 105.642 -18.2215 137.173 553.295 125.21 -12.2895 121.524 -1157.06 ENERGY: 2411800 6485.5817 12379.9459 5075.9506 255.2856 -113503.4006 1175.1352 2.2858 0.0000 35270.6175 -52858.5982 309.0192 -88129.2157 -52667.0141 310.4429 -12571.5244 -418.2931 456896.1084 15.1520 16.9997 SMD 2411900 -25.7224 -1.77288 -19.1856 0 -0 30.8903 PRESSURE: 2411900 -11117.3 226.82 -44.3573 226.82 -10527.4 468.671 -69.29 477.702 -12697.1 GPRESSURE: 2411900 989.601 338.912 81.242 73.0371 1257.96 299.957 9.08865 393.318 -668.393 PRESSAVG: 2411900 575.218 89.6872 32.3291 89.6872 616.072 149.49 8.53378 155.553 -1237.23 GPRESSAVG: 2411900 570.445 86.3161 30.2648 82.7508 609.342 147.668 5.79846 158.155 -1235.11 ENERGY: 2411900 6466.1543 12207.1181 5048.6827 257.0119 -113602.8071 1293.3407 1.7971 0.0000 35464.8618 -52863.8405 310.7211 -88328.7023 -52675.9531 309.5895 -11447.2498 526.3879 456614.6164 -15.3139 -18.4402 SMD 2412000 -25.6633 -2.19108 -19.2196 0 -0 33.1803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2412000 -11703.2 -169.988 -140.384 -169.988 -12322.5 672.094 -157.776 676.819 -13251.4 GPRESSURE: 2412000 488.837 -44.8903 -155.23 30.4595 -18.6803 342.37 -24.3186 277.204 -1366.05 PRESSAVG: 2412000 627.376 48.8448 2.25772 48.8448 520.609 142.24 -16.8174 145.279 -1145.19 GPRESSAVG: 2412000 627.73 59.0514 18.3532 47.5327 523.72 143.846 -29.6626 148.599 -1151.21 TIMING: 2412000 CPU: 56112, 0.0232943/step Wall: 56112, 0.0232943/step, 23.2167 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2412000 6508.2780 12325.0416 5051.4070 243.5240 -113353.4091 1101.6384 1.8639 0.0000 35250.5422 -52871.1140 308.8433 -88121.6563 -52681.5982 309.8471 -12425.7033 -298.6320 456810.6921 0.9333 0.0801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2412000 WRITING COORDINATES TO DCD FILE AT STEP 2412000 WRITING COORDINATES TO RESTART FILE AT STEP 2412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2412000 FINISHED WRITING RESTART VELOCITIES SMD 2412100 -25.5541 -2.10019 -18.6192 0 0 -8.59832 PRESSURE: 2412100 -11594.3 46.4836 -10.3613 46.4836 -11524 136.906 -31.513 145.453 -13329.5 GPRESSURE: 2412100 545.92 -156.075 -57.8697 -78.9379 615.779 -55.8556 -48.3172 196.493 -1102.26 PRESSAVG: 2412100 651.278 49.0718 -63.433 49.0718 378.048 163.075 -82.8684 174.253 -1103.24 GPRESSAVG: 2412100 661.462 50.9819 -74.7527 53.1276 375.9 160.133 -76.9516 174.068 -1097.84 ENERGY: 2412100 6518.9915 12082.4146 5144.6778 245.3986 -113363.4266 1180.5667 1.6633 0.0000 35295.1092 -52894.6049 309.2338 -88189.7141 -52708.5856 309.7027 -12149.2905 19.8115 454894.3734 -24.6380 -20.1601 SMD 2412200 -25.2126 -1.96072 -18.348 0 0 -27.5128 PRESSURE: 2412200 -11900 -114.906 -202.64 -114.906 -12012.2 197.087 -209.024 194.944 -13646.9 GPRESSURE: 2412200 391.028 -206.589 -86.5617 -5.80024 338.147 271.968 -85.1054 -79.8907 -1722.28 PRESSAVG: 2412200 727.251 7.48155 36.8096 7.48155 473.373 188.989 23.1617 189.576 -1125.79 GPRESSAVG: 2412200 725.722 9.5352 40.5066 -0.543513 466.128 195.679 28.3981 193.241 -1127.86 ENERGY: 2412200 6455.9822 12334.0280 5186.4400 248.0482 -113468.7223 1024.8586 0.8414 0.0000 35291.6743 -52926.8496 309.2037 -88218.5238 -52743.8233 309.7890 -12519.6905 -331.0346 455936.5778 24.9437 21.3307 LDB: ============= START OF LOAD BALANCING ============== 56161.1 LDB: ============== END OF LOAD BALANCING =============== 56161.1 SMD 2412300 -25.3381 -2.26439 -17.9684 0 0 -53.9593 PRESSURE: 2412300 -11785.7 8.57806 243.007 8.57806 -12190.9 433.475 218.246 438.986 -13873.5 GPRESSURE: 2412300 752.935 19.2131 92.4116 8.81869 346.108 202.874 55.3913 193.997 -1478.09 PRESSAVG: 2412300 726.132 -113.208 92.8965 -113.208 286.283 204.934 77.1016 208.236 -983.087 GPRESSAVG: 2412300 732.614 -103.863 90.2621 -109.746 297.218 200.93 70.2632 204.742 -990.021 ENERGY: 2412300 6531.2367 12310.7579 5090.8499 242.5300 -113486.1947 1183.6274 1.4793 0.0000 35186.6222 -52939.0914 308.2833 -88125.7135 -52755.2098 310.1278 -12616.6968 -126.3475 455736.4201 9.7759 13.2701 LDB: ============= START OF LOAD BALANCING ============== 56163.4 LDB: TIME 56163.4 LOAD: AVG 1.5468 MAX 1.58876 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26118 LDB: TIME 56163.4 LOAD: AVG 1.5468 MAX 1.58876 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26118 LDB: ============== END OF LOAD BALANCING =============== 56163.4 SMD 2412400 -25.8107 -2.4685 -17.7226 0 0 -71.108 PRESSURE: 2412400 -11388 -273.39 251.301 -273.39 -11716.4 226.062 212.425 235.193 -12975.5 GPRESSURE: 2412400 942.921 -123.707 60.0364 -121.439 583.152 148.91 225.825 153.435 -756.417 PRESSAVG: 2412400 757.605 90.2222 96.906 90.2222 408.414 80.3938 64.7467 86.8263 -1176.98 GPRESSAVG: 2412400 750.301 95.1292 85.0208 88.704 402.155 83.8488 69.6117 89.0536 -1171.93 ENERGY: 2412400 6551.2135 12279.7062 5153.3730 238.1833 -113568.7993 1273.4044 3.7885 0.0000 35238.5930 -52830.5373 308.7386 -88069.1303 -52647.3333 309.7103 -12026.6290 256.5520 455574.6988 -3.6538 -6.4908 SMD 2412500 -25.6586 -3.07928 -17.8969 0 0 -59.0667 PRESSURE: 2412500 -11556.1 -382.354 45.9355 -382.354 -12134.3 -141.357 0.386742 -126.187 -13058.5 GPRESSURE: 2412500 826.928 -269.088 141.922 -403.718 412.599 -60.1623 -48.9235 -40.4026 -666.876 PRESSAVG: 2412500 713.356 -1.08765 145.494 -1.08765 385.416 124.383 102.3 138.548 -1119.85 GPRESSAVG: 2412500 708.814 -8.75534 155.286 4.86135 387.694 119.194 93.599 136.01 -1126.26 ENERGY: 2412500 6521.0407 12320.1592 5112.3932 259.6121 -113559.6539 1299.2430 4.5767 0.0000 35192.9816 -52849.6474 308.3390 -88042.6290 -52667.5308 310.3538 -12249.6533 190.8838 455294.9760 -7.0264 -9.9163 SMD 2412600 -25.5381 -3.00721 -18.1817 0 0 -39.3488 PRESSURE: 2412600 -11775.8 -244.009 149.334 -244.009 -12233.1 63.6137 107.568 74.6682 -13387.4 GPRESSURE: 2412600 463.548 76.8131 139.456 33.7697 -101.43 84.0682 48.9913 58.7315 -1331.39 PRESSAVG: 2412600 720.723 0.825208 262.978 0.825208 387.813 215.363 220.652 229.742 -988.108 GPRESSAVG: 2412600 715.128 0.0858582 258.543 -0.535062 384.232 210.11 226.721 223.472 -982.191 ENERGY: 2412600 6408.0644 12380.9201 5127.2192 254.3446 -113438.0881 1245.3874 4.0844 0.0000 35170.8466 -52847.2213 308.1451 -88018.0679 -52655.0143 309.5978 -12465.4463 -323.0901 456903.3743 40.1427 39.0563 SMD 2412700 -25.6468 -2.76209 -18.3769 0 0 -25.8558 PRESSURE: 2412700 -11539.4 -332.476 220.479 -332.476 -11644.9 504.869 174.186 517.761 -12484.5 GPRESSURE: 2412700 516.491 -130.102 275.57 -252.042 482.459 372.464 191.493 435.116 -540.654 PRESSAVG: 2412700 698.996 -98.1455 117.823 -98.1455 324.453 90.4639 70.8955 102.023 -1012.08 GPRESSAVG: 2412700 706.412 -102.205 122.124 -91.614 323.474 94.2412 72.382 112.631 -1014.83 ENERGY: 2412700 6479.9920 12257.9989 5089.3673 238.2694 -113617.1468 1455.4246 4.7318 0.0000 35229.0490 -52862.3137 308.6550 -88091.3627 -52683.2415 309.9162 -11889.6139 152.7657 456298.0134 3.7908 5.0201 SMD 2412800 -26.0719 -2.38919 -18.4592 0 0 -20.2021 PRESSURE: 2412800 -11675.5 -81.2498 -213.044 -81.2498 -11422.1 683.263 -255.045 692.209 -12759.6 GPRESSURE: 2412800 676.915 -185.901 -142.516 -104.818 546.577 449.208 -225.879 278.57 -819.536 PRESSAVG: 2412800 522.186 -7.52665 72.1481 -7.52665 367.766 214.954 29.6378 224.568 -897.978 GPRESSAVG: 2412800 525.329 -9.12172 69.0902 -16.2517 375.277 220.401 28.7235 220.483 -899.217 ENERGY: 2412800 6457.3700 12310.3675 5085.6791 244.4475 -113649.7591 1186.7685 3.4089 0.0000 35567.5885 -52794.1291 311.6211 -88361.7176 -52609.3269 309.9493 -11952.3665 134.6519 456730.1411 -2.6750 0.4629 SMD 2412900 -26.1415 -1.92016 -19.0443 0 -0 20.3798 PRESSURE: 2412900 -11810.2 358.862 -29.6536 358.862 -11755.7 997.239 -73.318 1009.73 -13353.9 GPRESSURE: 2412900 804.609 169.318 -114.598 252.104 405.636 511.597 -199.874 554.235 -1054.65 PRESSAVG: 2412900 585.516 -44.5465 39.1701 -44.5465 392.008 210.417 -3.94777 222.071 -1031.06 GPRESSAVG: 2412900 590.27 -42.6773 38.423 -44.699 389.426 204.999 -3.2203 212.58 -1016.78 ENERGY: 2412900 6496.6179 12280.8987 5052.4104 242.5034 -113574.6887 1247.9856 3.2976 0.0000 35429.6166 -52821.3584 310.4123 -88250.9751 -52628.0941 310.8716 -12306.5788 51.8662 456187.2853 -17.8462 -12.3602 SMD 2413000 -25.9114 -1.27086 -19.7144 0 -0 66.8652 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2413000 -11935.5 -57.3857 -66.4928 -57.3857 -12285.3 381.995 -118.27 395.962 -13074 GPRESSURE: 2413000 641.81 -12.8387 14.2559 -11.9836 319.409 152.324 -115.614 426.803 -933.217 PRESSAVG: 2413000 653.085 -36.8278 37.577 -36.8278 451.018 72.9508 -11.531 85.1312 -1058.28 GPRESSAVG: 2413000 648.5 -34.5051 46.3299 -42.7113 446.839 74.9387 -10.1902 99.1075 -1061.74 TIMING: 2413000 CPU: 56135.3, 0.0232397/step Wall: 56135.3, 0.0232397/step, 23.1558 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2413000 6546.5683 12407.6227 5033.1553 238.0159 -113882.9436 1496.5378 4.3528 0.0000 35436.4098 -52720.2809 310.4718 -88156.6907 -52537.7094 310.9238 -12431.5940 9.3340 455954.1688 15.2755 11.2002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2413000 WRITING COORDINATES TO DCD FILE AT STEP 2413000 WRITING COORDINATES TO RESTART FILE AT STEP 2413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2413000 FINISHED WRITING RESTART VELOCITIES SMD 2413100 -25.805 -1.05148 -19.585 0 -0 57.8062 PRESSURE: 2413100 -11502.3 64.4262 15.8157 64.4262 -12382.9 376.023 -21.3104 396.244 -13172.3 GPRESSURE: 2413100 788.495 74.7503 123.948 -29.7027 256.608 298.561 175.511 124.888 -1075.94 PRESSAVG: 2413100 668.467 4.8216 159.797 4.8216 415.827 202.21 117.489 221.41 -1084.29 GPRESSAVG: 2413100 665.745 8.53728 155.818 12.8622 415.585 213.289 121.212 218.915 -1093.24 ENERGY: 2413100 6504.5825 12349.9999 5051.2850 242.4969 -113467.3500 1300.6237 2.5024 0.0000 35273.3066 -52742.5532 309.0428 -88015.8597 -52553.6798 310.8897 -12352.5012 -10.2803 457798.7004 0.0001 -3.9701 SMD 2413200 -26.3056 -1.52055 -18.6698 0 0 -5.85161 PRESSURE: 2413200 -10948.3 -80.9771 152.738 -80.9771 -11756 -53.2517 109.861 -26.8782 -12714.7 GPRESSURE: 2413200 1457.69 -69.2892 118.943 37.3233 852.707 -17.4518 249.645 -157.463 -324.87 PRESSAVG: 2413200 831.489 -76.306 145.483 -76.306 272.186 130.806 110.598 152.837 -1161.84 GPRESSAVG: 2413200 823.388 -77.012 149.057 -70.7732 271.455 128.545 103.927 155.949 -1159.33 ENERGY: 2413200 6485.6264 12335.6658 5121.7403 258.1211 -114392.5633 1799.9184 3.9681 0.0000 35580.8225 -52806.7007 311.7370 -88387.5232 -52622.7760 310.2702 -11806.3054 661.8433 454875.4259 -19.3894 -21.4970 SMD 2413300 -26.3895 -1.60757 -18.0104 0 0 -51.7329 PRESSURE: 2413300 -11231.1 -142.852 154.485 -142.852 -12254 -85.8001 104.079 -71.0304 -13275.9 GPRESSURE: 2413300 899.231 -13.2131 1.85375 -52.798 -75.2907 -71.4938 -15.7272 109.401 -1045.17 PRESSAVG: 2413300 788.788 -79.7374 133.981 -79.7374 365.555 -57.6808 94.7914 -42.9734 -1139.96 GPRESSAVG: 2413300 789.557 -78.1627 132.734 -90.289 367.603 -58.2239 90.6546 -51.3751 -1138.56 ENERGY: 2413300 6496.8058 12408.8333 5065.9817 263.1667 -113813.9719 1420.4529 4.4490 0.0000 35231.4668 -52922.8157 308.6762 -88154.2825 -52740.2979 312.1859 -12253.6505 -73.7419 455452.7186 4.7935 6.2011 SMD 2413400 -25.7349 -2.05571 -17.7818 0 0 -67.6869 PRESSURE: 2413400 -11850 13.7982 204.991 13.7982 -12269.1 -140.895 181.581 -125.014 -13273.7 GPRESSURE: 2413400 204.092 78.9706 54.8226 91.0648 22.4498 -154.445 126.669 -168.164 -1145.29 PRESSAVG: 2413400 689.813 -33.5814 148.864 -33.5814 433.988 -43.8482 112.992 -28.2489 -1001.58 GPRESSAVG: 2413400 695.61 -54.1376 145.039 -27.3269 436.134 -42.6444 125.821 -22.5914 -1008.99 ENERGY: 2413400 6603.1652 12220.9513 5093.8094 240.9427 -113413.4793 1118.6714 2.2372 0.0000 35317.3074 -52816.3948 309.4283 -88133.7022 -52627.4052 309.6834 -12464.2837 -306.2499 455920.7685 40.7405 40.9185 SMD 2413500 -25.1424 -2.42804 -17.8262 0 0 -64.6735 PRESSURE: 2413500 -11287.4 32.4579 581.232 32.4579 -11778.5 91.4111 544.617 99.5447 -12913.2 GPRESSURE: 2413500 659.052 -24.8678 193.622 59.3962 311.984 157.089 54.9248 280.717 -1088.21 PRESSAVG: 2413500 782.19 -18.7209 86.5205 -18.7209 385.318 145.546 55.9523 158.413 -1196.19 GPRESSAVG: 2413500 777.495 0.869166 90.7797 -23.9905 388.721 137.025 48.7249 156.486 -1184.83 ENERGY: 2413500 6475.2847 12333.8709 5055.2943 247.7844 -113536.1983 1192.1635 3.0212 0.0000 35471.1081 -52757.6712 310.7758 -88228.7793 -52569.7746 310.2432 -11993.0420 -39.0577 456246.8684 -9.5596 -6.2042 SMD 2413600 -25.2932 -2.19247 -18.2619 0 0 -34.467 PRESSURE: 2413600 -11559.1 -170.155 244.323 -170.155 -12208.6 110.636 210.376 111.239 -13894.1 GPRESSURE: 2413600 475.161 27.113 92.1812 58.2776 115.258 318.03 53.7537 256.121 -1880.25 PRESSAVG: 2413600 740.942 -110.483 15.3745 -110.483 424.675 21.6848 -18.8333 26.0978 -1153.62 GPRESSAVG: 2413600 748.469 -104.591 13.4476 -103.683 422.082 29.218 -28.688 28.8796 -1159.51 ENERGY: 2413600 6475.5217 12252.6920 5077.9305 235.9440 -113420.0565 1171.2689 2.2668 0.0000 35422.0874 -52782.3453 310.3463 -88204.4327 -52591.4733 310.0619 -12553.9385 -429.9446 456128.5988 4.0003 3.6818 SMD 2413700 -25.6814 -2.57493 -18.446 0 0 -21.7478 PRESSURE: 2413700 -11242.4 -91.893 147.568 -91.893 -11307.7 -154.676 106.857 -147.022 -13277.4 GPRESSURE: 2413700 1086.04 31.281 120.892 -31.1611 933.307 32.6072 225.537 -31.1369 -1220.31 PRESSAVG: 2413700 741.827 44.6153 27.8378 44.6153 585.977 84.2961 -5.55127 86.9124 -1286.05 GPRESSAVG: 2413700 745.259 32.8049 29.6359 47.449 598.206 78.3724 4.26282 82.5682 -1289.9 ENERGY: 2413700 6457.7151 12460.9512 5022.0462 259.5840 -113443.7763 1239.7691 3.5964 0.0000 35239.6262 -52760.4883 308.7477 -88000.1145 -52573.4919 310.1707 -11942.4902 266.3453 456581.8405 13.9173 17.8535 SMD 2413800 -25.9285 -2.61959 -18.7979 0 -0 2.63021 PRESSURE: 2413800 -11819.8 -175.006 -258.287 -175.006 -12709.3 539.164 -298.474 545.748 -13504.6 GPRESSURE: 2413800 480.127 -32.9671 -166.582 -49.9058 -102.537 423.678 -227.678 396.059 -1470.34 PRESSAVG: 2413800 739.743 43.7895 39.8512 43.7895 435.201 153.673 -1.91864 162.044 -1281.25 GPRESSAVG: 2413800 737.574 41.1804 42.8693 31.0455 431.046 148.358 1.99336 170.921 -1274.63 ENERGY: 2413800 6506.3070 12437.1025 5049.6317 248.8018 -113416.9207 1213.6785 3.0380 0.0000 35243.1602 -52715.2010 308.7787 -87958.3612 -52526.3969 310.0659 -12677.9039 -364.2512 456190.0363 -35.4355 -35.3378 SMD 2413900 -25.8358 -2.85049 -18.4787 0 0 -19.6162 PRESSURE: 2413900 -11532.6 -395.791 -283.091 -395.791 -12085.7 11.9816 -317.829 1.90525 -13386.6 GPRESSURE: 2413900 772.949 -77.9259 -224.49 -66.7336 528.413 -112.253 -186.073 20.9687 -1125.12 PRESSAVG: 2413900 824.936 -64.7004 -61.9498 -64.7004 528.93 50.7579 -100.366 48.7305 -1286.58 GPRESSAVG: 2413900 812.568 -56.1351 -65.3036 -55.3309 531.782 52.7558 -98.6299 33.4534 -1292.58 ENERGY: 2413900 6465.7939 12344.6774 5105.9596 243.1509 -113390.2212 1222.1471 2.9400 0.0000 35332.2110 -52673.3413 309.5589 -88005.5523 -52483.6607 309.9373 -12334.9661 58.7464 455672.9375 22.4270 17.2572 SMD 2414000 -25.5702 -2.80125 -18.2197 0 0 -37.6816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2414000 -11257.9 -313.62 90.4395 -313.62 -11962.3 84.9538 70.3506 76.5419 -12691.8 GPRESSURE: 2414000 891.551 -46.4036 61.2205 -121.684 642.662 -40.9242 167.299 -39.972 -735.164 PRESSAVG: 2414000 786.118 -79.8644 1.20671 -79.8644 468.71 154.718 -23.3375 145.337 -1157.24 GPRESSAVG: 2414000 785.293 -79.7751 -2.58944 -74.8144 471.267 154.163 -32.8857 148.835 -1157.63 TIMING: 2414000 CPU: 56158.6, 0.0233421/step Wall: 56158.6, 0.0233421/step, 23.2513 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2414000 6471.3893 12277.7448 5095.6361 243.7879 -113554.5676 1259.4608 1.6624 0.0000 35498.2080 -52706.6784 311.0132 -88204.8863 -52521.0090 311.2779 -11970.6591 266.3498 455934.3580 32.5281 32.9752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2414000 WRITING COORDINATES TO DCD FILE AT STEP 2414000 WRITING COORDINATES TO RESTART FILE AT STEP 2414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2414000 FINISHED WRITING RESTART VELOCITIES SMD 2414100 -25.5314 -2.41956 -18.2495 0 0 -35.6789 PRESSURE: 2414100 -11684.2 -82.1244 -50.8943 -82.1244 -12415.8 6.34508 -72.2262 0.0347 -13623 GPRESSURE: 2414100 224.009 -54.179 166.439 -151.189 115.763 -289.373 129.074 -121.561 -1524.05 PRESSAVG: 2414100 680.724 -4.22462 95.3877 -4.22462 423.648 -2.28398 75.1869 -10.0697 -1123.19 GPRESSAVG: 2414100 679.563 -5.39687 103.77 -17.4959 423.828 6.63725 80.7655 -6.6386 -1118.12 ENERGY: 2414100 6498.9244 12435.3909 5105.4498 262.7242 -113553.3882 1118.7098 2.6688 0.0000 35416.0446 -52713.4757 310.2934 -88129.5203 -52521.1724 310.1535 -12574.3365 -394.7603 456383.3875 -6.2728 -4.9098 SMD 2414200 -24.9927 -2.0168 -18.4045 0 0 -24.9764 PRESSURE: 2414200 -11347.4 -75.5636 332.508 -75.5636 -11838.3 44.4325 305.55 41.1089 -13457.9 GPRESSURE: 2414200 554.989 134.288 164.152 108.94 644.115 -24.9965 -165.441 5.10369 -1328.91 PRESSAVG: 2414200 648.984 -39.7678 9.21573 -39.7678 463.814 -0.776764 -13.271 -6.46214 -1138.72 GPRESSAVG: 2414200 658.932 -43.7834 -4.0007 -37.2918 451.576 -3.79987 -3.89467 -18.6782 -1143.45 ENERGY: 2414200 6468.2039 12332.7097 5058.4722 252.9734 -113313.8662 1081.2648 2.2568 0.0000 35474.4704 -52643.5150 310.8052 -88117.9854 -52454.8589 310.6739 -12214.5519 -43.2674 456572.0756 -8.6400 -10.9790 SMD 2414300 -25.2699 -2.55611 -18.1209 0 0 -44.7525 PRESSURE: 2414300 -10976.4 -80.4319 -27.0914 -80.4319 -11738.8 108.449 -50.5419 108.511 -13230.7 GPRESSURE: 2414300 1033.78 44.4959 121.1 -60.0845 715.927 40.0984 -72.7426 -3.47935 -1120.53 PRESSAVG: 2414300 750.239 23.0876 29.2322 23.0876 427.136 -21.0821 4.78202 -21.8789 -1148.77 GPRESSAVG: 2414300 746.41 22.0864 36.3452 23.2671 430.966 -27.9091 -13.4649 -3.54266 -1148.66 ENERGY: 2414300 6437.9924 12374.4735 5029.0519 250.4496 -113300.7298 1373.7057 2.1822 0.0000 35192.6098 -52640.2647 308.3358 -87832.8745 -52452.9820 310.5279 -11981.9737 209.7262 456412.6588 9.5340 9.5726 SMD 2414400 -25.7661 -2.70646 -18.0689 0 0 -48.4341 PRESSURE: 2414400 -11965.5 34.7901 152.41 34.7901 -11451.2 -276.67 140.606 -273.212 -13375 GPRESSURE: 2414400 477.966 -87.0539 184.213 -261.466 751.106 -141.833 64.3876 -368.087 -1267.19 PRESSAVG: 2414400 668.164 9.79104 62.2411 9.79104 420.493 -105.53 42.5492 -104.878 -1137.23 GPRESSAVG: 2414400 680.206 13.7625 55.4659 8.95143 417.523 -92.9599 56.761 -118.982 -1141.84 ENERGY: 2414400 6446.9986 12228.4281 4986.7985 231.7424 -113431.9272 1289.7940 1.7959 0.0000 35593.2060 -52653.1636 311.8455 -88246.3696 -52465.6391 310.1928 -12263.9227 -12.7046 457221.3244 -16.1894 -14.7049 SMD 2414500 -25.966 -3.02412 -18.0803 0 0 -47.7118 PRESSURE: 2414500 -11210.1 308.65 197.624 308.65 -12366.6 -264.183 175.427 -255.601 -13045.1 GPRESSURE: 2414500 900.408 -3.86283 163.599 109.111 -32.5363 -47.3868 102.485 -187.219 -1024.22 PRESSAVG: 2414500 739.664 95.4058 -17.1264 95.4058 423.04 -25.441 -31.3895 -19.1397 -1154.96 GPRESSAVG: 2414500 725.276 94.9885 -10.0185 93.6593 424.47 -38.8621 -38.0005 -17.9647 -1150.81 ENERGY: 2414500 6497.8439 12456.1764 5026.9324 240.1059 -113174.8464 1100.2087 2.4556 0.0000 35331.6605 -52519.4629 309.5540 -87851.1235 -52329.0501 310.5271 -12207.2736 -52.1161 457685.9886 2.5798 -0.3532 SMD 2414600 -26.4695 -2.91597 -18.0009 0 0 -53.2989 PRESSURE: 2414600 -11594 -326.586 102.872 -326.586 -11785.8 126.278 87.4344 133.839 -13302.3 GPRESSURE: 2414600 642.663 -224.074 -4.00422 -204.117 221.02 104.863 39.4188 258.004 -1498.33 PRESSAVG: 2414600 786.577 -29.0433 28.1456 -29.0434 366.388 24.8602 10.0441 31.0124 -1199.22 GPRESSAVG: 2414600 795.256 -28.0515 19.9942 -21.22 363.805 28.9372 6.06116 34.8182 -1209.58 ENERGY: 2414600 6519.8750 12436.0230 5068.7374 238.5229 -113628.5225 1345.0273 1.0055 0.0000 35586.4123 -52432.9191 311.7860 -88019.3314 -52242.2995 311.3921 -12227.3521 -211.5476 457144.8952 -15.4199 -16.8399 SMD 2414700 -26.4583 -2.7798 -17.9297 0 0 -58.3158 PRESSURE: 2414700 -11259.2 62.0308 -143.385 62.0308 -11802.2 236.761 -158.924 233.522 -13590.6 GPRESSURE: 2414700 734.279 124.951 -54.892 181.113 300.497 115.467 -84.2519 122.738 -1335.89 PRESSAVG: 2414700 747.039 27.9622 15.9713 27.9622 426.615 54.7629 -0.223291 55.8763 -1147.92 GPRESSAVG: 2414700 739.296 31.0536 26.5595 25.7853 427.037 62.6902 4.88691 54.0865 -1136.86 ENERGY: 2414700 6499.2463 12148.1161 5100.2317 244.6763 -113485.0514 1341.7308 1.6132 0.0000 35600.6703 -52548.7668 311.9109 -88149.4371 -52355.5986 312.1326 -12217.3271 -100.3728 456657.5966 8.5785 9.8249 SMD 2414800 -25.9467 -2.29604 -18.0106 0 0 -52.7638 PRESSURE: 2414800 -11270.9 32.5985 41.3019 32.5985 -11369.3 199.4 24.1266 185.856 -13205.8 GPRESSURE: 2414800 804.104 72.9494 -2.08062 193.927 565.496 166.081 73.3404 240.954 -1032.19 PRESSAVG: 2414800 757.517 27.3806 -4.3817 27.3806 435.962 99.673 -19.6761 93.2457 -1237.74 GPRESSAVG: 2414800 755.955 22.9246 -5.67556 27.0365 431.42 82.6518 -29.2059 96.5785 -1227.91 ENERGY: 2414800 6525.7975 12246.7481 5046.1359 237.5247 -113456.6969 1384.3264 2.3941 0.0000 35503.1062 -52510.6640 311.0561 -88013.7702 -52318.8041 311.1803 -11948.6728 112.4715 456204.2227 -14.7530 -13.5128 SMD 2414900 -25.6958 -1.95185 -17.9385 0 0 -57.8427 PRESSURE: 2414900 -11070.2 -256.233 -102.871 -256.233 -11779.9 326.959 -122.03 317.894 -12669.5 GPRESSURE: 2414900 813.276 -152.236 -95.0876 11.174 200.731 386.828 0.972956 191.409 -801.462 PRESSAVG: 2414900 803.795 -58.1261 -11.2165 -58.1261 273.783 105.385 -29.2738 91.6062 -1087.08 GPRESSAVG: 2414900 808.805 -54.9977 -10.4282 -60.5441 285.889 120.311 -31.1281 85.7976 -1100.06 ENERGY: 2414900 6488.7702 12364.5052 5066.1928 237.1743 -113130.9700 1157.0794 1.6741 0.0000 35338.5687 -52477.0054 309.6146 -87815.5741 -52292.1725 310.9100 -11839.8683 70.8483 456835.3103 -3.1674 -1.7879 SMD 2415000 -25.4278 -1.75175 -18.0777 0 0 -48.2419 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2415000 -11135.5 -96.7903 -120.04 -96.7903 -11358.4 187.662 -141.813 187.03 -12846.1 GPRESSURE: 2415000 920.953 90.4448 -45.4142 123.524 626.861 246.73 -32.2023 247.721 -693.81 PRESSAVG: 2415000 785.946 -74.3496 28.8344 -74.3496 366.003 -17.4772 8.1707 -22.1614 -1171.1 GPRESSAVG: 2415000 789.63 -72.5504 17.2094 -70.8909 363.115 -18.9409 14.4791 -21.4894 -1160.92 TIMING: 2415000 CPU: 56182, 0.0234107/step Wall: 56182, 0.0234107/step, 23.3131 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2415000 6418.7424 12374.9277 5067.5464 234.5417 -113455.8640 1295.7497 1.6831 0.0000 35652.5475 -52410.1256 312.3654 -88062.6732 -52221.2623 312.0499 -11779.9977 284.6680 456426.3104 -6.3840 -2.7241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2415000 WRITING COORDINATES TO DCD FILE AT STEP 2415000 WRITING COORDINATES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART VELOCITIES SMD 2415100 -25.3133 -2.14266 -18.3356 0 0 -30.391 PRESSURE: 2415100 -11203.3 -76.9657 -24.8726 -76.9657 -11713.2 -64.1653 -58.0052 -64.0141 -13532.2 GPRESSURE: 2415100 963.468 -22.9271 -52.1386 50.7468 719.971 31.7028 -89.1189 122.586 -1334.25 PRESSAVG: 2415100 797.527 -36.0201 7.85087 -36.0201 416.757 28.8113 -20.161 30.9854 -1229.22 GPRESSAVG: 2415100 801.03 -44.7347 15.3143 -30.4466 425.4 42.771 -16.7344 26.5472 -1236.54 ENERGY: 2415100 6436.5018 12134.4429 5132.0121 248.3145 -113485.4550 1551.5210 2.8314 0.0000 35441.7958 -52538.0354 310.5190 -87979.8312 -52352.8764 310.6328 -12149.5780 116.3961 456653.3822 -4.9790 -3.3704 SMD 2415200 -25.4152 -2.21982 -18.1541 0 0 -43.0716 PRESSURE: 2415200 -11461.9 -123.923 -91.0008 -123.923 -12524.4 -244.382 -116.808 -234.07 -13658.6 GPRESSURE: 2415200 725.484 194.512 -353.491 -14.5704 118.192 -60.4491 -250.868 -64.5529 -1175.67 PRESSAVG: 2415200 796.715 0.265534 -26.9099 0.265534 502.597 118.795 -53.4036 122.434 -1244.66 GPRESSAVG: 2415200 791.738 10.5908 -24.7253 -8.88997 493.989 100.145 -52.6754 129.069 -1237.92 ENERGY: 2415200 6506.8561 12416.4087 5038.3214 227.8727 -113546.7625 1426.4810 2.6748 0.0000 35348.4531 -52579.6948 309.7012 -87928.1479 -52390.1550 310.4933 -12548.2941 -110.6656 456720.3567 18.2180 15.9341 SMD 2415300 -25.4271 -2.17329 -18.1526 0 0 -43.2421 PRESSURE: 2415300 -11553.4 41.6766 -132.55 41.6766 -11959.5 -154.792 -153.023 -152.707 -13522.6 GPRESSURE: 2415300 924.801 177.725 -108.4 -93.1596 535.692 -51.5609 -176.024 189.502 -846.269 PRESSAVG: 2415300 778.325 -55.8305 16.8789 -55.8305 533.532 22.3304 -5.54196 30.1747 -1368.07 GPRESSAVG: 2415300 774.099 -58.2004 10.2149 -61.7887 532.432 29.5046 -6.29801 37.086 -1368.79 ENERGY: 2415300 6435.1848 12395.0737 5057.4122 248.4530 -113358.7035 1264.2185 1.8243 0.0000 35339.4524 -52617.0845 309.6223 -87956.5369 -52435.6437 310.1628 -12345.1513 204.7415 456518.8141 -18.7375 -20.7537 SMD 2415400 -25.1357 -1.81531 -18.1579 0 0 -42.9464 PRESSURE: 2415400 -12204.1 -238.501 -272.962 -238.501 -11317.7 105.157 -286.381 111.049 -13944.7 GPRESSURE: 2415400 342.937 -79.9083 -67.3806 -357.513 827.778 122.045 -52.6483 99.6756 -1512.75 PRESSAVG: 2415400 668.017 -99.0094 -69.9268 -99.0094 622.738 91.0356 -83.2882 96.7292 -1180.38 GPRESSAVG: 2415400 667.285 -106.385 -70.1847 -99.0666 613.904 82.1935 -73.9155 93.2814 -1188.8 ENERGY: 2415400 6487.3437 12268.7951 5065.3113 239.6900 -113418.4375 1380.8237 1.6330 0.0000 35285.9980 -52688.8428 309.1540 -87974.8407 -52504.9382 310.7013 -12488.8069 -114.0133 457273.7535 36.7926 30.7975 SMD 2415500 -24.9839 -1.83304 -18.2004 0 0 -40.061 PRESSURE: 2415500 -11031.8 -158.029 -74.2544 -158.029 -11638.5 234.864 -89.5698 234.285 -13199.6 GPRESSURE: 2415500 934.337 -132.2 257.438 -143.957 390.209 125.44 207.025 30.997 -1211.71 PRESSAVG: 2415500 581.588 -84.9681 0.335567 -84.9681 600.844 42.2278 -17.8359 46.9886 -1228.3 GPRESSAVG: 2415500 576.658 -76.9235 4.60206 -86.0739 597.193 34.1156 -26.6716 41.5639 -1226.16 ENERGY: 2415500 6439.4471 12358.3740 5059.3574 243.7598 -113358.4974 1163.2850 0.7520 0.0000 35338.9717 -52754.5503 309.6181 -88093.5220 -52571.8113 310.4627 -11956.6418 37.6125 457426.5463 -15.2897 -17.4378 SMD 2415600 -25.4157 -1.89437 -18.2191 0 0 -38.8329 PRESSURE: 2415600 -11621.6 76.3196 436.052 76.3196 -11358.8 175.353 431.35 172.026 -12987.2 GPRESSURE: 2415600 692.098 123.446 162.781 32.8071 705.226 84.4428 257.864 202.715 -860.802 PRESSAVG: 2415600 673.554 -58.753 67.3227 -58.753 665.91 56.9403 57.4696 57.5636 -1304.46 GPRESSAVG: 2415600 674.716 -66.4145 54.2718 -56.6202 670.406 67.9981 49.0462 64.479 -1301.92 ENERGY: 2415600 6527.4559 12355.7004 5091.0653 268.1594 -113726.0095 1416.1498 0.2995 0.0000 35336.3636 -52730.8155 309.5952 -88067.1791 -52548.4288 309.9918 -11989.1706 178.8408 456772.5928 11.6668 14.4023 SMD 2415700 -25.4974 -1.61065 -18.5818 0 0 -13.6996 PRESSURE: 2415700 -11844.3 -55.8655 237.742 -55.8655 -12354.5 505.201 229.467 500.06 -13907.6 GPRESSURE: 2415700 340.651 -45.8336 222.545 -128.947 -183.912 391.776 200.212 279.954 -1920.53 PRESSAVG: 2415700 737.02 -76.2989 47.0394 -76.2989 567.732 73.1972 42.8427 68.0311 -1234.79 GPRESSAVG: 2415700 741.444 -87.0412 63.2849 -62.711 569.029 66.8076 38.7961 63.1063 -1233.15 ENERGY: 2415700 6504.7469 12460.0665 5068.7285 250.4480 -113618.2958 1288.2731 0.6488 0.0000 35282.6840 -52762.6999 309.1249 -88045.3839 -52570.5951 310.9409 -12702.1354 -587.9301 456836.1444 23.3220 25.7743 SMD 2415800 -25.5401 -1.29596 -18.8384 0 -0 4.06013 PRESSURE: 2415800 -11670.6 120.555 55.1724 120.555 -11837.5 29.2325 54.2972 24.3499 -13291.1 GPRESSURE: 2415800 514.57 40.064 -47.995 82.285 184.095 -26.7232 114.28 65.5565 -1504.63 PRESSAVG: 2415800 668.28 -171.023 -0.906155 -171.023 545.222 -8.59378 -8.76942 -11.6454 -1139.1 GPRESSAVG: 2415800 665.225 -165.305 3.10025 -175.991 546.653 0.707538 -1.84627 -13.0508 -1138.13 ENERGY: 2415800 6494.7533 12389.2735 5099.0863 232.4766 -113094.4907 1144.4250 0.7843 0.0000 35043.7967 -52689.8951 307.0320 -87733.6918 -52508.0004 310.4344 -12266.4205 -268.6565 457092.0078 24.7996 24.5844 SMD 2415900 -25.6053 -1.29384 -18.4995 0 0 -19.5604 PRESSURE: 2415900 -11515 -13.4756 6.00117 -13.4756 -11881.2 533.294 2.35875 524.101 -13644.9 GPRESSURE: 2415900 652.168 62.5154 -250.842 43.7038 304.297 395.177 -37.9059 317.666 -1621.29 PRESSAVG: 2415900 682.521 -135.404 -14.3985 -135.404 441.238 -0.351652 -15.46 -6.47636 -1154.8 GPRESSAVG: 2415900 686.874 -131.698 -23.4536 -131.563 445.23 -7.61028 -2.9857 1.52106 -1158.78 ENERGY: 2415900 6453.7515 12303.7969 5060.0356 261.9670 -113386.6427 1353.7217 0.8739 0.0000 35351.1229 -52601.3730 309.7246 -87952.4959 -52411.9768 309.7287 -12347.0536 -221.6075 456458.9963 -10.3480 -8.8915 SMD 2416000 -25.3719 -1.18563 -18.5073 0 0 -19.0879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2416000 -11402.6 -68.4057 287.101 -68.4057 -11725.9 177.629 291.907 171.518 -12722.9 GPRESSURE: 2416000 959.152 -54.3807 3.85059 -0.803144 669.914 86.5424 195.481 197.975 -828.687 PRESSAVG: 2416000 712.834 -79.786 43.7839 -79.786 450.384 117.742 43.604 109.289 -1190.1 GPRESSAVG: 2416000 712.222 -72.1664 41.6548 -96.3683 449.816 121.054 37.8455 110.985 -1185.03 TIMING: 2416000 CPU: 56205.4, 0.0233689/step Wall: 56205.4, 0.0233689/step, 23.265 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2416000 6467.9595 12275.6161 5079.7253 237.0419 -113735.5720 1463.1627 0.4045 0.0000 35627.9174 -52583.7445 312.1497 -88211.6619 -52397.2281 311.4088 -11950.5021 266.7930 456335.2315 -8.9614 -7.6632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2416000 WRITING COORDINATES TO DCD FILE AT STEP 2416000 WRITING COORDINATES TO RESTART FILE AT STEP 2416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2416000 FINISHED WRITING RESTART VELOCITIES SMD 2416100 -25.4398 -1.95538 -18.5208 0 0 -18.2193 PRESSURE: 2416100 -11090.9 -316.362 -194.344 -316.362 -11814.1 -145.532 -198.333 -146.905 -12775.2 GPRESSURE: 2416100 933.558 -60.5989 -11.4705 -213.347 626.049 99.2114 -103.426 -113.543 -764.709 PRESSAVG: 2416100 711.116 -67.1346 90.6938 -67.1346 432.574 44.0478 92.6367 42.0125 -1125.17 GPRESSAVG: 2416100 707.413 -73.6326 91.0476 -60.5996 435.316 45.5714 100.048 41.4578 -1125.59 ENERGY: 2416100 6446.9955 12386.7886 5062.4329 238.9535 -113628.4622 1362.7983 0.2606 0.0000 35335.1163 -52795.1165 309.5843 -88130.2328 -52610.1249 310.8002 -11893.3601 264.9659 456302.7922 6.1732 5.7132 SMD 2416200 -25.6893 -2.51028 -18.5355 0 0 -17.263 PRESSURE: 2416200 -11766.2 -0.361141 -111.469 -0.361141 -12115.9 110.676 -116.255 120.54 -13854.4 GPRESSURE: 2416200 473.554 2.91046 82.5174 109.688 267.584 165.381 111.752 22.6334 -1684.06 PRESSAVG: 2416200 686.648 -134.126 140.804 -134.126 526.007 62.6212 139.059 65.2331 -1214.3 GPRESSAVG: 2416200 689.03 -138.261 142.217 -110.089 526.519 55.7049 136.509 65.7005 -1212.66 ENERGY: 2416200 6415.2806 12347.6491 5039.0694 262.6802 -113360.8432 1083.2040 0.4024 0.0000 35457.5767 -52754.9808 310.6572 -88212.5575 -52567.5214 311.1291 -12578.8425 -314.3060 455787.7936 -0.5476 0.9647 LDB: ============= START OF LOAD BALANCING ============== 56254.5 LDB: ============== END OF LOAD BALANCING =============== 56254.5 SMD 2416300 -25.8009 -2.33118 -18.0302 0 0 -52.4451 PRESSURE: 2416300 -11638.4 -98.1962 -46.0441 -98.1962 -11408.8 1.49583 -64.2579 9.61003 -13004.8 GPRESSURE: 2416300 845.291 -30.7022 83.8122 86.5541 846.807 -7.83514 -107.414 -155.189 -825.375 PRESSAVG: 2416300 678.701 51.9492 -5.45864 51.9492 511.318 22.9592 -17.3424 32.8617 -1236.51 GPRESSAVG: 2416300 681.311 57.1118 -1.16985 33.7538 501.133 25.1485 -24.9014 29.9605 -1241.18 ENERGY: 2416300 6443.8543 12254.0807 5061.7463 236.6898 -113364.3250 1234.3106 1.2747 0.0000 35286.7887 -52845.5798 309.1609 -88132.3685 -52656.9299 310.2031 -12017.3522 288.9074 455870.0705 -15.4977 -19.5803 LDB: ============= START OF LOAD BALANCING ============== 56256.9 LDB: TIME 56256.9 LOAD: AVG 1.54852 MAX 1.58574 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2652 LDB: TIME 56256.9 LOAD: AVG 1.54852 MAX 1.58574 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2652 LDB: ============== END OF LOAD BALANCING =============== 56256.9 SMD 2416400 -25.7804 -2.17452 -17.6925 0 0 -75.9779 PRESSURE: 2416400 -12122.1 -87.8544 3.0493 -87.8544 -12431 245.711 3.19698 258.228 -13619.3 GPRESSURE: 2416400 259.156 -30.7136 -27.9945 29.8992 237.031 143.986 39.007 -34.6205 -1454.37 PRESSAVG: 2416400 692.402 18.8222 -68.2283 18.8222 430.09 79.6617 -71.6197 87.5022 -1193.93 GPRESSAVG: 2416400 686.467 15.7647 -67.7005 9.59422 433.277 89.1343 -78.2471 84.6387 -1194.93 ENERGY: 2416400 6512.3372 12232.5823 5059.0438 269.0186 -113551.4919 1310.4633 1.5285 0.0000 35239.8326 -52926.6856 308.7495 -88166.5182 -52734.7827 309.8534 -12724.1409 -319.3940 455767.2869 -23.8130 -25.0630 SMD 2416500 -25.9424 -2.19409 -18.0972 0 0 -47.9232 PRESSURE: 2416500 -11293.9 -104.881 17.097 -104.881 -11633.1 -82.0534 7.97971 -74.605 -13117.5 GPRESSURE: 2416500 581.178 -81.3909 -45.7163 -129.993 505.366 -82.6865 -19.1536 -93.7916 -1212.12 PRESSAVG: 2416500 727.159 1.16468 -67.6804 1.16468 629.286 43.3162 -69.1335 51.2033 -1193.69 GPRESSAVG: 2416500 730.045 -3.35173 -79.7057 12.0145 624.519 37.7714 -66.3081 59.2154 -1193.32 ENERGY: 2416500 6335.2751 12385.6745 5017.1719 266.6469 -113515.9223 1205.0796 0.6460 0.0000 35425.4939 -52879.9345 310.3761 -88305.4284 -52686.9603 310.4501 -12014.8142 -41.8576 455503.7950 54.2512 53.7473 SMD 2416600 -26.2326 -1.92333 -18.4734 0 0 -21.859 PRESSURE: 2416600 -10838.9 30.4057 -151.491 30.4057 -10680.7 -41.4977 -163.748 -27.73 -12899.3 GPRESSURE: 2416600 1152.23 108.055 73.7751 17.4971 870.668 140.964 -99.1108 -48.1869 -794.437 PRESSAVG: 2416600 710.288 -42.9838 -61.3291 -42.9838 535.943 13.6145 -72.0425 23.3044 -1256.71 GPRESSAVG: 2416600 710.129 -31.4453 -57.0575 -49.257 544.158 18.7817 -65.4144 9.43337 -1251.44 ENERGY: 2416600 6349.0734 12322.0328 5054.3887 237.0225 -113664.2494 1382.5617 1.2308 0.0000 35389.8142 -52928.1253 310.0635 -88317.9395 -52738.3552 310.3019 -11472.9924 409.4888 455402.9551 -3.4926 0.9480 SMD 2416700 -25.9724 -1.81178 -18.8274 0 -0 2.6675 PRESSURE: 2416700 -11707.1 194.997 317.084 194.997 -11398.4 -346.722 312.439 -332.604 -13633 GPRESSURE: 2416700 647.184 246.722 205.894 113.308 617.083 -150.334 184.512 -0.294892 -1307.32 PRESSAVG: 2416700 660.696 26.2264 1.89609 26.2264 585.686 65.7856 -6.41115 79.9116 -1365.05 GPRESSAVG: 2416700 669.499 28.0556 5.93837 32.6675 586.383 54.1585 -15.21 79.2236 -1370.92 ENERGY: 2416700 6449.8823 12340.3142 5058.4663 245.2984 -113634.0866 1303.9043 1.2123 0.0000 35298.6151 -52936.3938 309.2645 -88235.0089 -52749.9344 309.6148 -12246.1813 -14.3525 455798.7987 -39.5556 -38.3449 SMD 2416800 -25.4364 -1.87713 -18.6601 0 0 -9.02762 PRESSURE: 2416800 -11020.8 -34.4131 370.568 -34.4131 -11125.2 160.527 367.976 181.106 -13247.4 GPRESSURE: 2416800 914.937 151.221 127.849 201.375 941.31 180.539 237.728 329.102 -1093.59 PRESSAVG: 2416800 676.81 -13.1323 70.5843 -13.1323 656.587 63.993 70.853 80.8632 -1250.03 GPRESSAVG: 2416800 672.647 -18.1942 67.94 -20.5628 666.208 60.3657 72.188 87.6984 -1249.28 ENERGY: 2416800 6426.0983 12322.0235 5090.2711 245.0545 -113429.9978 1237.4883 1.9927 0.0000 35220.9046 -52886.1648 308.5837 -88107.0694 -52702.5564 309.8096 -11797.7988 254.2178 456289.4770 27.7898 29.8584 SMD 2416900 -25.2574 -1.52476 -18.4212 0 0 -25.6927 PRESSURE: 2416900 -11086.2 34.438 56.2518 34.438 -12362.7 -42.5635 49.7838 -23.4178 -13645.4 GPRESSURE: 2416900 1001.95 -83.3351 1.23698 -10.7425 248.412 36.8242 -51.8439 54.679 -1387.72 PRESSAVG: 2416900 674.009 -46.9234 61.788 -46.9234 584.735 -5.60682 54.6555 14.1917 -1302.85 GPRESSAVG: 2416900 674.553 -43.9227 59.245 -46.4188 588.503 -4.4629 66.2538 14.46 -1296.12 ENERGY: 2416900 6513.7159 12301.4203 5055.5958 259.3496 -113654.1207 1315.5067 1.9579 0.0000 35260.9653 -52945.6093 308.9346 -88206.5747 -52762.6029 309.9029 -12364.7704 -45.7854 456675.4549 -14.7036 -11.0215 SMD 2417000 -25.654 -1.64903 -18.6962 0 0 -6.65758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2417000 -12162.3 316.348 76.5267 316.348 -12441.9 75.035 66.6612 93.8376 -13616.9 GPRESSURE: 2417000 278.021 315.415 -48.9283 10.0042 234.006 125.175 -30.9218 55.4582 -1332.48 PRESSAVG: 2417000 660.647 31.0682 3.41004 31.0682 556.79 55.2549 -1.05438 74.1107 -1185.94 GPRESSAVG: 2417000 659.159 15.6503 2.69688 28.1286 545.259 54.5922 -6.24179 63.7543 -1187.41 TIMING: 2417000 CPU: 56228.8, 0.0234154/step Wall: 56228.8, 0.0234154/step, 23.3049 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2417000 6498.2157 12195.0840 5014.5213 245.1665 -113568.4862 1221.8076 1.1104 0.0000 35418.9481 -52973.6327 310.3188 -88392.5808 -52784.8650 309.9324 -12740.3778 -273.4838 456901.5603 10.4995 5.6698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2417000 WRITING COORDINATES TO DCD FILE AT STEP 2417000 WRITING COORDINATES TO RESTART FILE AT STEP 2417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2417000 FINISHED WRITING RESTART VELOCITIES SMD 2417100 -26.1721 -1.40647 -18.3467 0 0 -31.0073 PRESSURE: 2417100 -11445.8 -353.671 -66.8493 -353.671 -11676.2 240.131 -62.5701 260.379 -13324.9 GPRESSURE: 2417100 722.298 -163.16 31.9566 -161.982 597.614 106.823 -3.19299 123.652 -1295.72 PRESSAVG: 2417100 730.92 28.5935 -13.3867 28.5935 487.425 -21.1837 -17.4036 -2.63987 -1179.63 GPRESSAVG: 2417100 728.197 34.1973 -10.1731 33.122 476.652 -16.8503 -17.4923 -0.144367 -1183.02 ENERGY: 2417100 6379.4094 12275.9183 4996.8101 243.0813 -113379.1358 1262.4869 1.5070 0.0000 35160.4748 -53059.4481 308.0542 -88219.9229 -52873.1918 309.7007 -12148.9603 8.0648 456884.9497 12.9064 7.2757 SMD 2417200 -26.3248 -1.58755 -18.6928 0 0 -7.02834 PRESSURE: 2417200 -11295 -34.9541 17.3628 -34.9541 -12010.1 254.425 33.7347 269.806 -12992.4 GPRESSURE: 2417200 753.645 237.453 184.274 -77.0693 289.939 116.619 253.48 154.547 -886.747 PRESSAVG: 2417200 741.368 18.1298 97.3941 18.1298 352.948 164.838 113.434 184.03 -1129.46 GPRESSAVG: 2417200 742.648 22.1944 101.899 13.8349 361.339 166.933 112.056 188.646 -1132.64 ENERGY: 2417200 6448.3104 12170.9341 4954.6225 270.7173 -113686.9548 1369.4234 2.4065 0.0000 35444.0688 -53026.4717 310.5389 -88470.5405 -52844.6918 309.3291 -12099.1425 52.2791 456388.4935 -11.7162 -9.5517 SMD 2417300 -26.2557 -1.74719 -18.7051 0 0 -6.24297 PRESSURE: 2417300 -11512.7 89.7177 -106.349 89.7177 -11975.9 160.041 -100.368 174.758 -13827.2 GPRESSURE: 2417300 490.292 -88.3477 -19.1387 120.589 193.829 192.479 -83.3249 59.8596 -1866.44 PRESSAVG: 2417300 817.588 -43.7579 48.1875 -43.7579 439.834 102.581 62.5458 115.714 -1209.89 GPRESSAVG: 2417300 816.702 -40.2095 48.8702 -35.1614 444.301 106.574 56.0536 120.569 -1206.09 ENERGY: 2417300 6413.8502 12228.4978 4996.4129 244.3919 -113562.7696 1224.2168 1.1941 0.0000 35395.3715 -53058.8343 310.1122 -88454.2058 -52864.4536 308.6517 -12438.5863 -394.1076 457839.1896 15.8451 18.3053 SMD 2417400 -25.9688 -1.9844 -18.6838 0 0 -7.79303 PRESSURE: 2417400 -11083.5 35.568 -77.1733 35.568 -11417.8 39.3506 -77.0104 46.354 -13439 GPRESSURE: 2417400 902.543 12.3907 11.2021 18.0625 601.472 126.198 49.3065 226.844 -1382.39 PRESSAVG: 2417400 906.247 -92.7138 -9.48766 -92.7138 403.891 138.65 -5.58499 146.384 -1295.5 GPRESSAVG: 2417400 897.102 -96.3362 -12.7349 -96.0315 398.025 132.485 -5.37194 145.728 -1291.06 ENERGY: 2417400 6402.6986 12327.4830 5030.1941 268.7353 -113929.5920 1580.6843 0.1858 0.0000 35360.1792 -52959.4318 309.8039 -88319.6109 -52766.4559 309.4281 -11980.0877 40.5405 456535.4569 4.8785 1.3567 SMD 2417500 -25.7639 -2.11952 -18.7856 0 0 -0.791858 PRESSURE: 2417500 -11150.1 165.084 -280.283 165.084 -11549 -121.059 -271.882 -111.516 -13271.3 GPRESSURE: 2417500 1001.9 88.2292 -304.371 249.888 603.377 -120.355 -133.407 170.847 -1208.72 PRESSAVG: 2417500 771.331 -110.967 -124.837 -110.967 537.602 -10.7126 -118.406 1.87104 -1301.57 GPRESSAVG: 2417500 777.387 -112.652 -128.164 -114.413 546.494 -5.66679 -106.444 7.8584 -1307.38 ENERGY: 2417500 6383.1547 12308.7341 5047.2214 245.8593 -113766.6240 1395.5352 1.0390 0.0000 35430.0958 -52954.9846 310.4165 -88385.0804 -52768.8887 310.6460 -11990.1169 132.1841 456826.2747 2.4547 5.5012 SMD 2417600 -25.7071 -1.81116 -18.806 0 -0 0.557614 PRESSURE: 2417600 -10979.9 -119.949 -159.358 -119.949 -12324 -349.972 -162.244 -342.885 -13750.6 GPRESSURE: 2417600 785.432 -163.252 -90.8356 -191.079 178.881 -207.065 -5.48992 -36.2664 -1506.69 PRESSAVG: 2417600 871.324 -94.7776 -79.7164 -94.7776 448.031 69.032 -77.4733 77.0851 -1272.98 GPRESSAVG: 2417600 870.168 -91.9177 -72.2615 -98.3621 446.635 66.404 -85.1949 80.2139 -1269.53 ENERGY: 2417600 6314.2716 12242.7986 5053.7213 243.5845 -113534.2205 1332.3012 1.4477 0.0000 35363.0881 -52983.0075 309.8294 -88346.0956 -52794.2971 310.0011 -12351.4902 -180.7918 458270.6083 15.4586 15.7563 SMD 2417700 -25.2523 -1.74901 -18.5485 0 0 -17.4078 PRESSURE: 2417700 -11437.3 -559.33 -83.6615 -559.33 -12261.4 -345.985 -89.8167 -342.347 -13676.3 GPRESSURE: 2417700 574.038 -268.139 81.3346 -438.245 200.985 -377.368 -67.2786 -70.197 -1368.99 PRESSAVG: 2417700 904.242 -158.205 -135.589 -158.205 410.769 27.0754 -142.168 33.5027 -1308.66 GPRESSAVG: 2417700 905.682 -151.929 -144.846 -158.971 406.502 25.9986 -136.825 30.6944 -1302.3 ENERGY: 2417700 6500.1157 12300.9110 5067.9157 249.2795 -113759.6296 1382.6190 0.4070 0.0000 35295.7997 -52962.5820 309.2398 -88258.3817 -52785.4066 310.0288 -12458.3392 -197.9907 457417.9102 2.1185 3.2934 SMD 2417800 -25.6967 -2.19511 -18.3052 0 0 -34.3782 PRESSURE: 2417800 -10940.3 -434.312 -136.86 -434.312 -12422.7 163.711 -144.408 169.272 -13526.9 GPRESSURE: 2417800 1060.66 -415.712 -100.074 -312.568 109.942 30.5667 -66.9262 298.948 -1282.33 PRESSAVG: 2417800 831.259 -162.117 -50.583 -162.117 568.784 51.8218 -58.2082 54.2081 -1318.34 GPRESSAVG: 2417800 825.888 -172.866 -53.3235 -158.161 567.099 47.1767 -60.0277 44.2534 -1325.62 ENERGY: 2417800 6440.8671 12321.6158 5075.8085 260.9412 -113460.3882 1205.5876 0.3058 0.0000 35128.9640 -53026.2983 307.7781 -88155.2623 -52840.3382 309.2830 -12296.6190 -37.2432 456749.5629 27.2335 22.4553 SMD 2417900 -26.2601 -1.88433 -18.446 0 0 -24.6654 PRESSURE: 2417900 -11323.4 -538.579 -29.5297 -538.579 -12064.3 105.697 -38.3246 114.203 -13470.4 GPRESSURE: 2417900 665.69 -200.959 62.8669 -115.62 131.161 -68.4669 -64.8107 95.0682 -1249.52 PRESSAVG: 2417900 826.829 -195.017 -220.024 -195.017 407.131 36.3712 -224.833 42.5663 -1239.07 GPRESSAVG: 2417900 829.485 -187.821 -214.779 -189.905 409.302 38.6468 -229.332 58.3788 -1242.45 ENERGY: 2417900 6417.6993 12292.1561 5116.2905 253.7689 -113586.7943 1193.6970 1.1369 0.0000 35284.5829 -53027.4626 309.1416 -88312.0455 -52832.2660 309.4354 -12286.0294 -150.8895 456800.6568 -1.7019 -1.2201 SMD 2418000 -26.2814 -1.47568 -18.8398 0 -0 2.62952 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2418000 -10759.1 -320.606 -194.527 -320.606 -11280.7 76.7819 -189.27 84.989 -13415.3 GPRESSURE: 2418000 1184.57 -290.295 135.461 -184.213 809.06 266.714 2.6119 99.4196 -1338.29 PRESSAVG: 2418000 946.344 -158.521 -192.479 -158.521 489.196 -63.284 -193.005 -55.6154 -1382.79 GPRESSAVG: 2418000 948.235 -162.21 -186.305 -163.364 481.806 -63.3871 -183.181 -59.0422 -1384.73 TIMING: 2418000 CPU: 56252.2, 0.0233571/step Wall: 56252.2, 0.0233571/step, 23.2403 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2418000 6418.2487 12322.7182 5042.5350 256.6135 -113639.1151 1480.7104 2.7392 0.0000 35034.0686 -53081.4815 306.9467 -88115.5501 -52899.4578 308.9496 -11818.3771 218.4466 456712.6547 17.5829 15.1051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2418000 WRITING COORDINATES TO DCD FILE AT STEP 2418000 WRITING COORDINATES TO RESTART FILE AT STEP 2418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2418000 FINISHED WRITING RESTART VELOCITIES SMD 2418100 -26.4508 -1.76625 -18.9688 0 -0 11.5177 PRESSURE: 2418100 -11639.8 -72.2167 -242.12 -72.2167 -11674 22.4923 -249.631 22.2669 -13482 GPRESSURE: 2418100 602.743 -168.623 -278.889 -9.84612 649.187 17.7546 -206.207 -0.681859 -1336.46 PRESSAVG: 2418100 798.942 -143.899 -126.18 -143.899 496.85 106.062 -124.212 110.724 -1323.25 GPRESSAVG: 2418100 800.956 -136.901 -125.713 -141.922 498.953 108.551 -136.337 101.139 -1319.09 ENERGY: 2418100 6462.8276 12164.2119 5078.2100 242.2161 -113732.8772 1427.7422 1.4721 0.0000 35234.8123 -53121.3852 308.7055 -88356.1975 -52935.9420 308.6037 -12265.2462 -28.1759 456982.2717 -9.1519 -6.3944 SMD 2418200 -26.289 -1.98997 -18.809 0 -0 0.345816 PRESSURE: 2418200 -11610.5 -175.675 -356.407 -175.675 -11830.3 -167.629 -372.118 -163.67 -13129.4 GPRESSURE: 2418200 669.586 47.641 -71.1957 -25.9305 168.33 34.6996 -170.376 111.876 -907.249 PRESSAVG: 2418200 784.155 -131.507 -148.779 -131.507 428.081 106.484 -160.888 106.019 -1283.36 GPRESSAVG: 2418200 782.196 -141.453 -151.033 -137.153 433.102 108.142 -163.899 101.63 -1279.8 ENERGY: 2418200 6363.3336 12185.6655 5046.1761 241.2408 -113415.8077 1051.8098 1.3220 0.0000 35397.2943 -53128.9656 310.1291 -88526.2599 -52935.3082 309.3413 -12190.0758 -23.1109 457752.6533 -23.7081 -21.5010 SMD 2418300 -26.1061 -1.84285 -18.7888 0 0 -1.1265 PRESSURE: 2418300 -11486 -9.38017 -438.039 -9.38017 -11778.6 140.367 -451.044 141.285 -13364.1 GPRESSURE: 2418300 936.767 222.629 -317.191 274.4 435.117 297.825 -203.072 285.255 -1380.99 PRESSAVG: 2418300 736.165 -67.3175 -167.398 -67.3175 476.87 49.1193 -182.305 51.3337 -1229.04 GPRESSAVG: 2418300 743.842 -64.5202 -171.581 -53.8446 473.566 52.2829 -175.769 59.0217 -1236.14 ENERGY: 2418300 6457.8561 12298.4821 5074.2011 259.4013 -113699.0734 1286.5513 1.9193 0.0000 35276.4908 -53044.1714 309.0707 -88320.6623 -52859.1755 308.5805 -12209.5666 -3.0358 456454.9311 -5.3356 -6.2456 SMD 2418400 -26.2194 -1.98764 -19.1571 0 -0 24.3971 PRESSURE: 2418400 -11839 -333.43 -600.156 -333.43 -11497.5 149.207 -602.592 153.65 -13021.8 GPRESSURE: 2418400 481.987 -282.853 -274.336 -357.437 539.625 -31.2212 -248.877 159.922 -998.319 PRESSAVG: 2418400 709.446 -23.787 -102.797 -23.787 476.7 36.4094 -110.086 39.862 -1156.33 GPRESSAVG: 2418400 705.893 -20.8631 -100.621 -32.9479 478.34 28.7191 -104.231 38.0857 -1153.6 ENERGY: 2418400 6365.8890 12292.0329 5103.1538 248.1878 -113459.4836 1340.1569 1.5896 0.0000 35078.2558 -53030.2179 307.3339 -88108.4737 -52844.7232 308.8848 -12119.4504 7.7645 456994.4996 9.9389 10.2094 SMD 2418500 -26.4809 -1.50498 -19.4687 0 -0 45.9761 PRESSURE: 2418500 -10893.9 -513.181 -181.791 -513.181 -11788.2 -0.88222 -170.219 -8.23098 -13857.2 GPRESSURE: 2418500 1111.07 -193.721 39.0506 -298.151 568.229 -262.341 -64.7391 -101.688 -1506.2 PRESSAVG: 2418500 732.947 -132.307 -91.6904 -132.307 358.901 120.05 -88.7867 119.904 -1180.28 GPRESSAVG: 2418500 729.26 -126.49 -88.9546 -147.067 365.671 114.502 -85.6568 117.503 -1177.75 ENERGY: 2418500 6475.4642 12306.1913 5042.9728 260.3530 -113483.7136 1204.0205 1.7325 0.0000 35184.1427 -53008.8367 308.2616 -88192.9793 -52825.8621 309.1829 -12179.7412 57.6982 457580.4308 -29.4785 -27.6069 SMD 2418600 -26.1578 -1.49977 -19.479 0 -0 46.6187 PRESSURE: 2418600 -11843.3 111.813 -143.596 111.813 -11784.7 53.3011 -155.931 48.4962 -13388.5 GPRESSURE: 2418600 751.144 62.3633 -13.163 9.4139 574.007 -96.1717 2.85081 28.2283 -1171.6 PRESSAVG: 2418600 786.425 -113.316 -94.1798 -113.316 514.688 -77.983 -102.834 -80.5696 -1241.27 GPRESSAVG: 2418600 789.947 -115.207 -91.8467 -104.425 509.874 -70.2632 -116.162 -74.3857 -1238.93 ENERGY: 2418600 6425.3097 12310.8993 5057.5811 258.5781 -113701.4986 1235.6998 1.7474 0.0000 35424.2490 -52987.4341 310.3652 -88411.6831 -52797.5576 309.5446 -12338.8288 51.1840 456813.6774 19.9485 20.2970 SMD 2418700 -26.0242 -1.24957 -19.3081 0 -0 34.6804 PRESSURE: 2418700 -11778.6 337.176 -297.069 337.176 -11476.7 169.167 -305.793 172.664 -13320.4 GPRESSURE: 2418700 698.41 179.85 -24.1649 167.368 985.327 96.3323 8.64245 -16.2223 -1265.24 PRESSAVG: 2418700 642.904 -15.1754 -191.198 -15.1754 499.242 -33.2389 -200.805 -37.7189 -1187.71 GPRESSAVG: 2418700 641.003 -16.9946 -188.322 -19.6237 493.541 -34.004 -191.077 -37.1067 -1186.86 ENERGY: 2418700 6499.6471 12343.6454 5069.5561 257.1915 -113865.6900 1475.1959 1.4840 0.0000 35268.0279 -52950.9420 308.9965 -88218.9700 -52764.2070 309.3199 -12191.8921 139.4984 457118.7761 -15.1887 -17.4376 SMD 2418800 -25.9251 -0.931395 -18.9469 0 -0 9.51009 PRESSURE: 2418800 -12090.2 367.452 -319.404 367.452 -11954.5 194.124 -308.456 203.026 -13472.8 GPRESSURE: 2418800 345.47 56.9146 -24.4071 -4.97636 233.553 168.727 -185.619 292.495 -1464.92 PRESSAVG: 2418800 687.333 -24.6573 -72.601 -24.6573 599.649 -55.772 -63.0763 -57.544 -1241.98 GPRESSAVG: 2418800 682.741 -26.57 -74.6328 -10.2499 601.566 -36.7878 -63.2479 -70.6666 -1238.95 ENERGY: 2418800 6464.2535 12153.2847 5090.7396 269.1156 -113322.7602 1190.9276 1.2338 0.0000 35241.5311 -52911.6743 308.7644 -88153.2054 -52728.5789 309.4016 -12505.8284 -295.2976 457349.8611 15.0002 15.1192 SMD 2418900 -26.0892 -1.38138 -18.669 0 0 -9.86764 PRESSURE: 2418900 -11992.4 136.224 133.828 136.224 -11455.9 -207.829 135.965 -196.557 -13037.1 GPRESSURE: 2418900 496.221 -159.369 64.5675 80.7975 520.146 -97.8734 161.467 -12.3677 -879.866 PRESSAVG: 2418900 694.985 -28.3956 42.452 -28.3956 515.292 -44.8644 48.1328 -32.2964 -1129.27 GPRESSAVG: 2418900 703.415 -30.4243 45.4921 -32.0915 513.335 -67.4997 40.5279 -21.6487 -1135.66 ENERGY: 2418900 6404.1897 12337.7447 5078.7822 269.2787 -113679.0928 1468.5634 1.2014 0.0000 35234.3300 -52885.0026 308.7013 -88119.3326 -52692.0789 309.0828 -12161.8055 45.5001 456304.1419 27.0036 27.0315 SMD 2419000 -26.1111 -1.2463 -18.6124 0 0 -13.8647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2419000 -11649.1 -20.3676 131.411 -20.3676 -11951.2 -304.037 125.219 -293.987 -13931.7 GPRESSURE: 2419000 545.612 -78.3021 100.304 -6.90767 388.952 -142.447 4.29372 -188.924 -1511.64 PRESSAVG: 2419000 648.849 -123.205 28.9098 -123.205 596.082 -48.9996 32.043 -43.5973 -1280.8 GPRESSAVG: 2419000 648.579 -116.985 21.1393 -123.501 596.726 -49.7357 20.513 -51.392 -1277.83 TIMING: 2419000 CPU: 56275.5, 0.0233669/step Wall: 56275.5, 0.0233669/step, 23.2436 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2419000 6464.7304 12301.1177 5086.1723 244.5438 -113625.8161 1248.6287 1.0025 0.0000 35349.5204 -52930.1005 309.7105 -88279.6209 -52738.7831 309.6407 -12510.6583 -192.3581 455964.5356 -11.9561 -10.8412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2419000 WRITING COORDINATES TO DCD FILE AT STEP 2419000 WRITING COORDINATES TO RESTART FILE AT STEP 2419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2419000 FINISHED WRITING RESTART VELOCITIES SMD 2419100 -26.1265 -1.62768 -18.3384 0 0 -32.9757 PRESSURE: 2419100 -11438.2 -116.625 -182.353 -116.625 -11333.8 80.6703 -181.184 89.2917 -13334.6 GPRESSURE: 2419100 514.839 12.1753 -184.715 -47.2394 619.397 158.103 -266.816 168.064 -1118.39 PRESSAVG: 2419100 754.327 -68.0947 -37.0513 -68.0947 626.652 -64.0078 -38.6907 -54.3714 -1295.57 GPRESSAVG: 2419100 745.977 -72.5978 -35.5506 -69.3857 627.653 -65.5704 -23.9083 -49.3597 -1290.68 ENERGY: 2419100 6364.8351 12390.9756 5027.8880 254.3163 -113392.6200 1053.1603 0.5145 0.0000 35308.9237 -52992.0066 309.3548 -88300.9303 -52799.6538 309.7269 -12035.5372 5.2813 456717.0299 28.4687 27.6498 SMD 2419200 -26.3309 -1.66661 -18.5959 0 0 -15.1557 PRESSURE: 2419200 -11510.1 -322.817 -353.969 -322.817 -11679 -24.9635 -356.882 -16.5334 -13501.1 GPRESSURE: 2419200 511.628 -131.413 -371.422 -178.241 564.774 -97.1455 -439.086 -112.465 -1367.56 PRESSAVG: 2419200 572.646 -35.9808 -44.2346 -35.9808 563.27 -100.467 -47.5939 -93.2988 -1305.31 GPRESSAVG: 2419200 573.021 -29.1976 -43.786 -37.7091 571.102 -90.6516 -46.1303 -85.8193 -1314.62 ENERGY: 2419200 6358.6096 12414.0101 5105.6929 248.5404 -113566.5851 1142.3797 0.4422 0.0000 35248.4772 -53048.4330 308.8252 -88296.9102 -52858.4127 308.9090 -12230.0607 -97.0525 456990.7626 -56.4645 -56.8338 SMD 2419300 -26.1761 -1.80295 -18.4727 0 0 -23.7848 PRESSURE: 2419300 -11577 -213.349 59.4245 -213.349 -11837.8 -286.022 50.4917 -291.992 -14606.7 GPRESSURE: 2419300 704.959 -188.5 105.591 -235.302 357.431 -285.217 169.721 -210.101 -1807.84 PRESSAVG: 2419300 704.839 -72.4504 -41.5524 -72.4504 608.998 23.7896 -43.7366 24.922 -1317.41 GPRESSAVG: 2419300 706.482 -73.3883 -33.0696 -79.7293 600.776 20.2654 -36.1735 13.6434 -1312.31 ENERGY: 2419300 6421.9309 12248.4507 5097.3167 253.5066 -113802.5512 1339.9267 0.4706 0.0000 35451.9641 -52988.9850 310.6081 -88440.9491 -52795.6745 309.9217 -12673.8570 -248.4816 456684.0686 -1.1895 -1.6835 SMD 2419400 -26.0062 -1.85113 -18.4607 0 0 -24.6858 PRESSURE: 2419400 -11247.5 373.715 30.4181 373.715 -11325.6 -318.59 16.6489 -325.569 -13800.4 GPRESSURE: 2419400 929.437 177.186 -14.9859 367.848 799.084 -336.149 -21.7723 -126.246 -1236.32 PRESSAVG: 2419400 784.001 27.614 94.6549 27.614 646.948 -91.342 82.5296 -96.9759 -1395.85 GPRESSAVG: 2419400 776.958 24.6792 86.6911 36.9186 650.441 -87.7372 75.8803 -87.1456 -1392.59 ENERGY: 2419400 6453.6719 12153.0470 5138.3365 248.0389 -113686.9667 1220.5787 1.1251 0.0000 35451.0290 -53021.1396 310.5999 -88472.1685 -52835.4606 309.8259 -12124.5362 164.0661 455636.2377 11.7012 11.6041 SMD 2419500 -25.6957 -1.75071 -18.184 0 0 -43.9825 PRESSURE: 2419500 -10537.8 367.223 -60.3447 367.223 -11538.6 391.651 -78.9484 390.193 -13148.7 GPRESSURE: 2419500 1502 219.205 -27.7067 148.842 791.984 216.373 -214.856 279.016 -816.78 PRESSAVG: 2419500 799.722 19.6318 -6.23278 19.6318 560.166 -102.299 -21.6029 -103.236 -1414.91 GPRESSAVG: 2419500 806.182 24.5475 -4.11045 20.5806 562.086 -101.244 -28.5386 -105.113 -1417.81 ENERGY: 2419500 6287.7299 12201.4782 5141.5999 250.6953 -113811.0982 1493.9572 1.0515 0.0000 35422.3118 -53012.2742 310.3483 -88434.5860 -52826.9681 310.4752 -11741.6855 492.4010 455062.1530 -18.3404 -16.5135 SMD 2419600 -25.4408 -1.79513 -18.1251 0 0 -48.1405 PRESSURE: 2419600 -11515.3 323.204 42.1793 323.204 -12160.1 -304.743 33.8356 -301.562 -13927.3 GPRESSURE: 2419600 667.91 -1.21351 195.415 164.933 271.102 -267.161 45.4738 -217.994 -1484.74 PRESSAVG: 2419600 868.99 55.3418 -51.6298 55.3418 582.549 -12.2 -59.4676 -9.80262 -1430.2 GPRESSAVG: 2419600 866.353 44.5181 -57.3663 53.0784 583.126 -16.0021 -54.6744 -5.02783 -1430.42 ENERGY: 2419600 6348.8024 12265.4305 5139.7684 232.0922 -113525.5778 1185.4829 0.9112 0.0000 35377.6298 -52975.4603 309.9568 -88353.0901 -52786.6579 309.9428 -12534.2168 -181.9085 455507.8476 7.1135 6.3521 SMD 2419700 -25.3273 -2.07578 -18.0752 0 0 -51.6795 PRESSURE: 2419700 -11419.5 129.255 262.797 129.255 -11742.6 -259.795 254.625 -256.624 -13384.5 GPRESSURE: 2419700 918.8 246.073 242.271 -108.077 474.669 -169.898 142.937 -157.919 -1188.41 PRESSAVG: 2419700 682.174 45.0086 65.4893 45.0086 582.743 -8.5104 59.3836 -4.80654 -1262.01 GPRESSAVG: 2419700 686.675 40.4433 64.2387 49.4721 579.386 -1.09113 52.3208 -16.234 -1268.36 ENERGY: 2419700 6447.2753 12230.7475 5144.3905 255.5751 -113713.1104 1283.3298 1.8385 0.0000 35247.1324 -53102.8212 308.8135 -88349.9536 -52920.9865 309.5810 -12182.2018 68.3544 455688.7204 0.9706 -0.7658 SMD 2419800 -25.6653 -2.16791 -18.1654 0 0 -45.4839 PRESSURE: 2419800 -11361.1 237.979 148.754 237.979 -11733.9 -105.994 148.927 -99.0188 -13392.8 GPRESSURE: 2419800 734.717 13.0222 230.553 24.0347 444.483 -174.556 196.984 -13.0129 -1117.4 PRESSAVG: 2419800 760.735 12.4186 15.0469 12.4186 541.485 110.65 12.2336 114.395 -1285.71 GPRESSAVG: 2419800 762.177 14.108 12.9834 18.0722 540.176 100.902 8.0922 118.848 -1284.7 ENERGY: 2419800 6498.5720 12270.2899 5118.9096 256.2051 -114001.2134 1470.0487 0.4569 0.0000 35328.4375 -53058.2938 309.5258 -88386.7313 -52873.9483 310.2026 -12162.6195 20.6013 455582.7788 5.5022 5.8853 SMD 2419900 -25.6182 -2.24584 -18.4 0 0 -29.2492 PRESSURE: 2419900 -11594.7 -49.6168 -272.3 -49.6168 -11927.4 209.981 -278.101 213.529 -13368.1 GPRESSURE: 2419900 587.144 -112.592 -383.257 -286.53 446.847 -87.4562 -115.1 95.101 -1411.94 PRESSAVG: 2419900 716.77 -29.4611 -129.667 -29.4611 527.683 -41.406 -133.745 -38.2001 -1223.8 GPRESSAVG: 2419900 721.491 -23.555 -121.112 -39.0709 523.436 -48.3218 -131.469 -31.5415 -1224.88 ENERGY: 2419900 6244.2699 12231.2286 5055.7868 260.5664 -113467.5610 1234.7343 0.5325 0.0000 35422.4391 -53018.0033 310.3494 -88440.4425 -52827.8108 309.8187 -12296.7477 -125.9816 455972.3111 6.8841 6.6828 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2420000 -25.8599 -2.02172 -18.6655 0 0 -10.8712 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2420000 -11251.3 -76.7541 -97.8919 -76.7541 -11925.1 -160.99 -101.428 -152.845 -13413.9 GPRESSURE: 2420000 653.777 -60.7729 -101.049 -140.575 21.2779 14.1233 -118.364 -227.158 -1372.7 PRESSAVG: 2420000 774.602 -75.844 81.6488 -75.844 549.482 5.98611 72.5951 13.2259 -1288.46 GPRESSAVG: 2420000 762.27 -80.0388 77.5153 -73.4991 558.632 4.28669 78.2473 19.3949 -1287.33 TIMING: 2420000 CPU: 56298.8, 0.0232586/step Wall: 56298.8, 0.0232586/step, 23.1294 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420000 6361.0487 12261.2552 5055.1373 250.4640 -113449.4992 1140.7977 0.7748 0.0000 35320.7922 -53059.2294 309.4588 -88380.0216 -52872.9662 309.4128 -12196.7867 -232.5489 455755.0006 11.8756 11.1912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2420000 WRITING COORDINATES TO DCD FILE AT STEP 2420000 WRITING COORDINATES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART VELOCITIES SMD 2420100 -25.3942 -2.13851 -18.8407 0 -0 1.2299 PRESSURE: 2420100 -11246.5 73.2203 -17.7991 73.2203 -11424.1 -442.858 -19.8716 -429.912 -13263.2 GPRESSURE: 2420100 1067.58 -27.2394 51.6228 -100.69 394.147 -267.536 -55.9094 -208.804 -1113.55 PRESSAVG: 2420100 697.486 -128.717 144.999 -128.717 506.467 -30.2235 142.198 -23.0107 -1245.93 GPRESSAVG: 2420100 706.52 -133.446 138.633 -131.067 511.73 -24.8716 141.18 -34.2272 -1247.43 ENERGY: 2420100 6453.8290 12245.9159 5058.4250 267.0848 -113654.2101 1267.1453 1.0200 0.0000 35271.6374 -53089.1527 309.0282 -88360.7901 -52906.4037 309.5871 -11977.9184 116.0572 454816.2656 -13.9907 -9.7273 SMD 2420200 -25.4711 -1.95254 -18.3974 0 0 -29.6392 PRESSURE: 2420200 -11359.5 -226.075 -86.9156 -226.075 -12058.7 -159.435 -96.4083 -163.974 -13657.9 GPRESSURE: 2420200 991.167 -119.118 33.4009 -115.652 249.715 -178.047 39.3476 -279.186 -1495.73 PRESSAVG: 2420200 873.426 -56.9438 27.9051 -56.9438 519.373 -128.224 19.9268 -121.146 -1302.94 GPRESSAVG: 2420200 883.174 -56.3295 33.2561 -50.5721 512.361 -123.937 26.1441 -126.573 -1302.81 ENERGY: 2420200 6433.3544 12325.5656 5038.1562 255.1092 -113481.4553 1220.5845 0.4600 0.0000 35105.2435 -53102.9820 307.5703 -88208.2254 -52913.4467 309.4292 -12358.6793 -84.9488 455437.1718 29.9529 30.9087 LDB: ============= START OF LOAD BALANCING ============== 56347.8 LDB: ============== END OF LOAD BALANCING =============== 56347.8 SMD 2420300 -25.8037 -2.41311 -17.9204 0 0 -62.8537 PRESSURE: 2420300 -11584.9 147.18 -68.817 147.18 -11849.5 56.8666 -73.349 54.2937 -13587.6 GPRESSURE: 2420300 692.124 28.5305 -139.775 169.15 550.147 88.7171 -97.2149 -101.918 -1564.38 PRESSAVG: 2420300 857.184 -46.0523 26.615 -46.0523 495.542 -112.436 14.8866 -117.782 -1266.81 GPRESSAVG: 2420300 853.254 -36.8032 35.0572 -56.3956 496.602 -120.101 3.87268 -118.146 -1259.92 ENERGY: 2420300 6300.0716 12320.7548 5041.6795 231.6847 -113471.5110 1140.8458 0.8177 0.0000 35263.6369 -53172.0200 308.9581 -88435.6569 -52982.5773 308.0632 -12340.6624 -107.3690 455756.2751 28.6393 29.9793 LDB: ============= START OF LOAD BALANCING ============== 56350.2 LDB: TIME 56350.2 LOAD: AVG 1.53356 MAX 1.58423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25033 LDB: TIME 56350.2 LOAD: AVG 1.53356 MAX 1.58423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25033 LDB: ============== END OF LOAD BALANCING =============== 56350.2 SMD 2420400 -25.9581 -2.70791 -17.7916 0 0 -71.8659 PRESSURE: 2420400 -12211.7 639.693 -549.934 639.693 -11520.5 -140.796 -554.824 -135.466 -13565.9 GPRESSURE: 2420400 654.541 296.131 -278.742 300.413 791.14 7.422 -223.767 -69.5621 -1201.45 PRESSAVG: 2420400 838.651 133.375 -40.1612 133.375 521.35 -59.5254 -42.93 -61.394 -1388.81 GPRESSAVG: 2420400 833.116 122.541 -37.8223 133.762 525.761 -56.6442 -35.3371 -59.1808 -1389.59 ENERGY: 2420400 6413.5274 12235.4752 5095.0866 229.2929 -113889.8225 1414.4375 0.5439 0.0000 35274.1127 -53227.3463 309.0498 -88501.4590 -53043.5341 308.7043 -12432.6805 81.4114 454466.4793 -9.6037 -10.2359 SMD 2420500 -25.9081 -3.03551 -17.9172 0 0 -63.2095 PRESSURE: 2420500 -11667.8 203.565 -133.089 203.565 -12504.3 -277.655 -127.968 -268.788 -13697.5 GPRESSURE: 2420500 613.125 2.38017 93.8164 25.4742 72.4708 -198.844 146.556 -103.064 -1120.79 PRESSAVG: 2420500 758.106 55.1586 38.6553 55.1586 512.835 -89.3346 36.0999 -79.3737 -1195.64 GPRESSAVG: 2420500 756.198 54.3821 34.3073 66.7061 507.253 -91.6647 36.259 -72.9442 -1198.97 ENERGY: 2420500 6382.8355 12160.3674 5078.1714 263.7740 -113391.0409 1073.7267 0.3475 0.0000 35300.2310 -53131.5874 309.2787 -88431.8184 -52940.9745 309.0345 -12623.2121 -145.0652 456327.0805 25.0992 21.4922 SMD 2420600 -25.6225 -3.18863 -18.1864 0 0 -44.5782 PRESSURE: 2420600 -10931 249.49 -475.327 249.49 -12115.3 -341.206 -475.759 -330.044 -13436.4 GPRESSURE: 2420600 823.691 -23.6252 -207.541 -118.462 408.381 -139.607 -202.279 -103.908 -986.229 PRESSAVG: 2420600 819.424 166.018 -52.1547 166.018 406.312 -1.39051 -47.4618 9.3607 -1215.51 GPRESSAVG: 2420600 819.047 168.928 -61.713 169.178 402.437 6.35218 -41.6785 -3.13559 -1219.14 ENERGY: 2420600 6394.5168 12220.9287 5076.9534 236.6804 -113776.7112 1330.8508 0.5010 0.0000 35382.0885 -53134.1916 309.9959 -88516.2802 -52945.3848 309.1551 -12160.8945 81.9473 455569.6125 3.4102 0.7815 SMD 2420700 -25.589 -2.81886 -17.8449 0 0 -68.3712 PRESSURE: 2420700 -11732.3 -152.219 -61.8671 -152.219 -12201.9 -121.928 -63.344 -116.019 -13283.7 GPRESSURE: 2420700 360.948 -210.437 34.3025 69.9857 57.0201 -107.225 292.213 56.8581 -1227.2 PRESSAVG: 2420700 762.761 42.853 145.341 42.853 513.337 -45.2167 145.386 -37.7133 -1243.36 GPRESSAVG: 2420700 765.427 51.2594 148.322 40.3066 509.154 -44.7721 134.817 -42.2145 -1246.4 ENERGY: 2420700 6359.0005 12146.0132 5082.1683 239.8517 -113498.2644 1165.7220 0.9011 0.0000 35322.9676 -53181.6400 309.4779 -88504.6076 -52988.6488 308.7501 -12405.9695 -269.7432 456773.9297 10.9122 9.3947 SMD 2420800 -25.5846 -2.22861 -17.7657 0 0 -73.9482 PRESSURE: 2420800 -11473.6 -243.147 331.408 -243.147 -11592.9 143.798 324.423 145.28 -13544 GPRESSURE: 2420800 700.867 -59.6232 363.323 -49.3656 369.908 179.193 302.967 263.301 -1133.23 PRESSAVG: 2420800 676.76 28.6981 77.0228 28.6981 429.472 80.8262 74.3709 86.8703 -1126.52 GPRESSAVG: 2420800 675.575 24.8418 76.8182 19.2433 425.715 77.6265 76.2964 99.0271 -1121.61 ENERGY: 2420800 6483.6303 12308.8787 5051.7563 261.7264 -113584.9957 1243.4588 0.2368 0.0000 35126.7557 -53108.5527 307.7588 -88235.3084 -52924.5073 308.7821 -12203.5282 -20.8177 455808.1021 -6.7635 -6.7721 SMD 2420900 -25.5485 -2.19667 -17.9215 0 0 -63.1938 PRESSURE: 2420900 -11004.5 -343.298 -224 -343.298 -11289 -37.9273 -226.458 -36.06 -13497.8 GPRESSURE: 2420900 1300.3 -52.6858 -174.701 -13.2919 647.78 -130.118 96.9581 133.752 -1181.66 PRESSAVG: 2420900 807.321 83.0005 16.2708 83.0005 501.111 28.6701 15.7734 29.9864 -1367.93 GPRESSAVG: 2420900 803.873 97.5996 14.1611 84.0702 510.652 23.4209 22.2175 28.6946 -1365.74 ENERGY: 2420900 6417.6373 12184.4947 5024.9720 255.7463 -113749.2383 1432.8695 0.3859 0.0000 35397.1248 -53036.0078 310.1276 -88433.1326 -52856.0397 309.6968 -11930.4297 255.4738 456081.2727 -19.8322 -17.0726 SMD 2421000 -25.67 -2.63662 -18.2198 0 0 -42.5351 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2421000 -11886.2 411.128 -71.7714 411.128 -11601.3 -159.368 -71.4547 -165.49 -13621.3 GPRESSURE: 2421000 374.93 323.409 -120.268 38.4881 256.404 42.5501 -53.4493 -48.6864 -1600.29 PRESSAVG: 2421000 813.354 53.5228 109.811 53.5228 473.446 116.342 103.727 117.066 -1252.93 GPRESSAVG: 2421000 821.783 46.5889 122.791 43.9639 469.487 119.123 93.0997 116.235 -1257.82 TIMING: 2421000 CPU: 56322.1, 0.0232904/step Wall: 56322.1, 0.0232904/step, 23.1545 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2421000 6409.7136 12202.2431 5045.6229 251.9703 -113151.3175 1005.9794 0.7617 0.0000 35049.3524 -53185.6742 307.0806 -88235.0266 -52991.9762 308.8393 -12369.6155 -322.9862 457276.3273 11.2883 11.1493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2421000 WRITING COORDINATES TO DCD FILE AT STEP 2421000 WRITING COORDINATES TO RESTART FILE AT STEP 2421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2421000 FINISHED WRITING RESTART VELOCITIES SMD 2421100 -26.1032 -2.28399 -18.5992 0 0 -16.2426 PRESSURE: 2421100 -11153.6 253.193 141.206 253.193 -11172.5 -125.713 135.874 -128.217 -13195.5 GPRESSURE: 2421100 1349.7 274.746 123.916 115.587 901.517 -160.066 107.416 -53.4248 -814.41 PRESSAVG: 2421100 762.317 74.8018 -14.7774 74.8018 480.542 -227.286 -12.872 -234.326 -1201.3 GPRESSAVG: 2421100 759.782 56.1102 -19.5848 85.0407 480.184 -230.101 2.35687 -236.152 -1202.22 ENERGY: 2421100 6237.9537 12228.0476 5070.3104 244.1574 -113541.8550 1331.7388 0.3872 0.0000 35335.5515 -53093.7084 309.5881 -88429.2599 -52905.0260 308.5100 -11840.5234 478.9363 456540.4829 13.8537 12.5804 SMD 2421200 -26.1447 -2.30846 -19.1118 0 -0 19.2982 PRESSURE: 2421200 -11627.1 -123.17 128.215 -123.17 -12086.9 -53.1648 121.565 -58.6214 -13200.7 GPRESSURE: 2421200 596.73 122.421 -21.5649 46.2859 291.92 69.4176 -87.3541 76.9151 -1275.29 PRESSAVG: 2421200 750.908 34.2567 47.2813 34.2567 425.225 -116.768 40.5458 -119.414 -1116.53 GPRESSAVG: 2421200 748.858 53.1986 44.6235 33.1285 426.582 -110.446 22.7324 -111.126 -1124.49 ENERGY: 2421200 6493.1307 12250.7532 5058.6216 224.6591 -113503.6453 1315.3451 0.7535 0.0000 35067.3813 -53093.0008 307.2386 -88160.3821 -52907.7253 308.9789 -12304.8895 -128.8801 457400.4847 19.8686 16.9836 SMD 2421300 -26.2144 -2.15205 -19.3877 0 -0 38.4016 PRESSURE: 2421300 -11548.4 -78.7747 30.2622 -78.7747 -11720.6 -107.967 23.4124 -102.113 -13093.6 GPRESSURE: 2421300 486.21 -4.28368 -6.43504 66.8907 230.861 -120.452 -266.371 -150.062 -1523.64 PRESSAVG: 2421300 748.849 87.4966 49.3499 87.4966 324.085 -151.402 46.3494 -150.128 -1141.78 GPRESSAVG: 2421300 742.027 85.1427 53.0055 85.9101 321.775 -157.097 47.2026 -159.14 -1133.87 ENERGY: 2421300 6387.6248 12303.2602 5058.0729 230.6496 -113289.3563 990.5592 0.3800 0.0000 35205.0581 -53113.7514 308.4448 -88318.8095 -52927.9825 308.7340 -12120.8872 -268.8572 457659.7202 -22.9476 -23.3550 SMD 2421400 -26.3749 -1.71883 -19.2365 0 -0 27.8291 PRESSURE: 2421400 -11856.6 -110.607 -0.238008 -110.607 -11017.3 -165.336 -11.2143 -151.843 -12976.6 GPRESSURE: 2421400 379.746 -111.906 -48.2972 -165.159 840.823 -87.3667 14.1414 -104.021 -1012.69 PRESSAVG: 2421400 639.778 -36.3078 -9.65615 -36.3078 481.094 -110.411 -19.2202 -101.141 -1010.6 GPRESSAVG: 2421400 653.489 -42.409 -11.077 -37.8746 478.076 -106.754 -10.2761 -106.804 -1009.23 ENERGY: 2421400 6515.1127 12221.7417 5068.0227 261.2362 -113605.3233 1313.3538 0.5646 0.0000 35007.2879 -53218.0036 306.7121 -88225.2915 -53035.8459 308.7696 -11950.1845 69.2929 456330.9188 36.7581 40.7786 SMD 2421500 -26.4678 -1.9072 -18.968 0 -0 9.09869 PRESSURE: 2421500 -11656.2 270.893 -77.97 270.893 -12009.4 -185.877 -83.7692 -180.795 -13161.7 GPRESSURE: 2421500 570.117 213.25 -80.4061 208.981 -52.7289 -214.81 -140.528 -212.954 -1325.09 PRESSAVG: 2421500 599.146 -10.539 16.3038 -10.539 421.338 -131.599 8.98803 -121.057 -988.313 GPRESSAVG: 2421500 598.259 -16.2669 9.83927 -5.7417 423.316 -139.167 10.3651 -102.065 -989.11 ENERGY: 2421500 6403.5474 12178.6563 5019.9294 245.2211 -113619.6292 1337.8831 0.2995 0.0000 35196.5168 -53237.5756 308.3700 -88434.0924 -53050.4041 308.6023 -12275.8114 -269.2337 458061.6788 10.7235 10.8217 SMD 2421600 -26.3367 -1.83397 -18.6245 0 0 -14.8355 PRESSURE: 2421600 -11963.7 246.731 -252.212 246.731 -11748.8 -133.205 -261.907 -129.442 -12450.9 GPRESSURE: 2421600 227.249 245.174 -57.189 6.18515 440.582 19.031 -232.543 -200.251 -423.817 PRESSAVG: 2421600 538.717 63.2371 -207.492 63.2371 342.366 -63.0949 -214.525 -55.7791 -907.257 GPRESSAVG: 2421600 536.018 61.8461 -199.665 75.3374 356.88 -59.5507 -217.071 -68.0862 -908.693 ENERGY: 2421600 6380.8150 12056.8269 5098.2149 267.4526 -113625.8349 1352.2010 0.2893 0.0000 35063.4669 -53406.5684 307.2043 -88470.0353 -53218.6649 307.9454 -12054.4927 81.3381 457657.6030 -8.7246 -5.2648 SMD 2421700 -26.0318 -1.8028 -18.2449 0 0 -41.2743 PRESSURE: 2421700 -11926.4 151.08 -159.173 151.08 -12114.1 -342.626 -170.83 -340.509 -13697.9 GPRESSURE: 2421700 201.753 -11.4542 -51.2021 120.232 194.62 -302.319 -76.8178 -279.634 -1459.6 PRESSAVG: 2421700 603.881 36.3665 -17.8753 36.3665 454.865 -203.069 -27.0522 -201.14 -1044.87 GPRESSAVG: 2421700 608.398 44.2493 -18.5678 26.0542 459.269 -198.965 -25.7856 -213.704 -1037.22 ENERGY: 2421700 6414.5000 12159.4788 5096.2396 243.0052 -113510.2699 1212.9781 1.0110 0.0000 34983.3296 -53399.7277 306.5022 -88383.0573 -53217.7578 307.3753 -12579.4723 -354.4103 458009.5907 4.6266 10.1494 SMD 2421800 -26.1212 -1.63981 -17.893 0 0 -65.7949 PRESSURE: 2421800 -11266.5 -429.164 -82.0776 -429.164 -11956.6 -799.183 -86.0939 -793.628 -12368.9 GPRESSURE: 2421800 1081.23 -221.87 -141.012 -262.705 609.312 -556.2 -68.359 -303.154 -356.878 PRESSAVG: 2421800 635.967 23.1279 58.2556 23.1279 408.341 -239.34 47.3395 -235.054 -1044.04 GPRESSAVG: 2421800 634.508 21.6849 53.4595 31.1262 397.902 -248.519 37.018 -218.75 -1037.1 ENERGY: 2421800 6410.4098 12143.6186 5062.1336 250.6270 -113809.9850 1514.4364 1.2892 0.0000 34986.9202 -53440.5502 306.5336 -88427.4703 -53254.7922 307.3788 -11864.0102 444.5557 457391.2494 0.0905 -1.5645 SMD 2421900 -25.99 -1.87563 -18.3313 0 0 -35.414 PRESSURE: 2421900 -11750 -167.919 67.2788 -167.919 -11888 -636.958 59.5252 -620.973 -13032.9 GPRESSURE: 2421900 807.851 1.76434 199.149 91.4758 707.775 -277.506 30.1933 -403.581 -907.085 PRESSAVG: 2421900 651.373 -5.32963 -95.7104 -5.32963 518.842 -342.865 -97.5278 -331.472 -1153.3 GPRESSAVG: 2421900 648.718 -5.6337 -99.405 -3.74304 502.815 -333.621 -89.9588 -343.281 -1160.57 ENERGY: 2421900 6411.6586 12200.3932 5049.0209 256.4517 -113704.9075 1388.3823 1.8103 0.0000 34975.5582 -53421.6323 306.4341 -88397.1905 -53239.8159 306.7881 -12223.6294 202.8470 456951.7650 5.6368 -3.0131 SMD 2422000 -25.8068 -1.52763 -19.0674 0 -0 15.6601 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2422000 -12100.4 217.606 190.392 217.606 -11744.9 -212.857 180.629 -206.118 -13698 GPRESSURE: 2422000 432.044 292.042 124.466 52.5549 564.757 -164.61 147.463 -175.348 -1409.61 PRESSAVG: 2422000 743.396 -10.5343 55.9116 -10.5343 420.365 -264.843 51.7518 -255.426 -1171.98 GPRESSAVG: 2422000 737.79 -7.65977 68.001 -17.6416 426.735 -256.086 48.5474 -249.365 -1174.88 TIMING: 2422000 CPU: 56345.5, 0.0234198/step Wall: 56345.5, 0.0234198/step, 23.2767 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2422000 6330.9008 12262.3696 5026.3286 261.3792 -113645.2265 1394.2322 1.1930 0.0000 34992.5659 -53376.2570 306.5831 -88368.8230 -53193.4301 308.0796 -12514.4441 -137.6026 456478.8058 -2.7408 -3.4530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2422000 WRITING COORDINATES TO DCD FILE AT STEP 2422000 WRITING COORDINATES TO RESTART FILE AT STEP 2422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2422000 FINISHED WRITING RESTART VELOCITIES SMD 2422100 -26.0466 -1.3542 -19.7416 0 -0 62.4331 PRESSURE: 2422100 -11429.6 -188.263 156.963 -188.263 -11098.3 -122.236 151.387 -113.243 -12736.9 GPRESSURE: 2422100 748.512 -140.577 -15.8592 -207.955 1012.14 -89.7814 116.864 -28.7545 -903.334 PRESSAVG: 2422100 671.93 99.6967 96.0096 99.6967 414.674 -154.403 86.7065 -145.987 -1093.39 GPRESSAVG: 2422100 669.503 94.0908 91.4 92.9665 410.056 -157.579 83.6432 -150.293 -1088.36 ENERGY: 2422100 6419.1592 12156.6690 5030.7980 244.4517 -113647.6398 1392.3269 0.9433 0.0000 34947.8666 -53455.4251 306.1915 -88403.2917 -53266.7890 307.5033 -11754.9569 285.7715 456022.5596 -2.2615 -2.9335 SMD 2422200 -26.3915 -1.15578 -19.8735 0 -0 71.5303 PRESSURE: 2422200 -12142.6 -127.642 184.964 -127.642 -12586.5 -342.624 203.715 -348.482 -13484.4 GPRESSURE: 2422200 130.336 17.7582 -85.6452 -13.0266 -178.638 -214.801 -62.6058 -390.409 -1291.89 PRESSAVG: 2422200 666.94 29.8216 104.402 29.8216 494.183 -85.6158 102.648 -76.5402 -1054.52 GPRESSAVG: 2422200 678.566 37.5229 94.8269 26.6578 500.997 -86.6763 103.011 -73.9892 -1059.71 ENERGY: 2422200 6359.3221 12055.9644 5102.3533 276.6344 -113429.8069 1065.8608 0.7586 0.0000 35232.6942 -53336.2191 308.6870 -88568.9133 -53146.2603 307.6202 -12737.8439 -446.7325 456295.8947 35.5345 39.9524 SMD 2422300 -25.9145 -1.27724 -19.0669 0 -0 15.4206 PRESSURE: 2422300 -11038.1 93.2632 245.889 93.2632 -11062.7 8.53564 219.63 26.9851 -13167 GPRESSURE: 2422300 1376.75 52.6784 114.482 -2.89026 1059.26 -103.87 57.6177 -40.7281 -910.295 PRESSAVG: 2422300 657.297 74.762 115.95 74.762 437.916 -135.999 100.243 -123.802 -1193.79 GPRESSAVG: 2422300 647.697 71.2645 127.994 74.0451 442.897 -149.46 102.86 -119.305 -1193.58 ENERGY: 2422300 6338.7939 12157.7793 5088.9966 241.6132 -113886.1333 1437.2101 1.9427 0.0000 35385.5454 -53234.2521 310.0261 -88619.7975 -53042.4158 308.2728 -11755.9229 508.5718 454911.1517 -32.8598 -34.3290 SMD 2422400 -25.8488 -1.44893 -18.233 0 0 -42.5922 PRESSURE: 2422400 -12013.7 132.049 28.6017 132.049 -11380.2 -178.27 1.96391 -181.074 -13405.7 GPRESSURE: 2422400 493.73 -112.704 89.9867 -202.122 791.999 15.7279 -21.0852 -10.413 -1550.39 PRESSAVG: 2422400 578.584 139.248 78.7018 139.248 557.008 -60.1061 54.2229 -50.5426 -1079.96 GPRESSAVG: 2422400 591.955 132.481 70.1796 145.278 542.758 -50.6282 57.5899 -49.1928 -1084.11 ENERGY: 2422400 6320.6250 12188.2538 5019.1813 255.9350 -113460.1537 1189.5611 2.0540 0.0000 35257.1690 -53227.3746 308.9014 -88484.5436 -53044.0699 309.4748 -12266.5505 -88.2190 457001.1805 18.5430 16.8663 SMD 2422500 -25.8277 -1.29447 -17.9237 0 0 -64.1511 PRESSURE: 2422500 -11793.3 178.616 96.1316 178.616 -11771.6 -268.772 79.6051 -263.396 -13681.2 GPRESSURE: 2422500 609.793 115.301 6.72089 35.3805 643.725 -168.542 -4.77261 -328.393 -1474.97 PRESSAVG: 2422500 412.771 69.523 27.4015 69.523 650.033 -110.847 1.00774 -110.552 -1163.48 GPRESSAVG: 2422500 409.383 76.0693 33.2061 74.3042 648.059 -107.928 -1.04579 -116.507 -1158.24 ENERGY: 2422500 6325.5613 12263.5893 5038.4774 251.5203 -113443.3595 1250.5734 0.9260 0.0000 35001.5657 -53311.1462 306.6620 -88312.7119 -53125.3849 307.9407 -12415.3758 -73.8172 456759.2120 -33.5598 -33.6005 SMD 2422600 -25.5503 -1.25653 -18.2711 0 0 -40.0831 PRESSURE: 2422600 -11305.5 -5.2247 290.019 -5.2247 -10936.5 -281.238 276.209 -270.091 -12829.8 GPRESSURE: 2422600 987.466 -74.9388 70.6738 -54.4866 958.751 -142.365 60.3371 -256.513 -701.889 PRESSAVG: 2422600 590.606 32.7759 -39.0576 32.7759 626.09 -148.434 -54.4549 -144.321 -1134.26 GPRESSAVG: 2422600 588.09 33.2953 -34.4867 33.8119 630.546 -154.918 -63.5614 -136.964 -1137.57 ENERGY: 2422600 6365.3880 12270.0095 5010.9950 231.5440 -113476.9087 1172.9992 0.6641 0.0000 35071.6414 -53353.6674 307.2759 -88425.3088 -53169.2699 308.4085 -11690.6178 414.7760 456335.6223 27.4775 27.0225 SMD 2422700 -25.7089 -1.13527 -18.5347 0 0 -21.837 PRESSURE: 2422700 -11741.5 -61.6876 -301.454 -61.6876 -10825.4 45.1451 -324.766 63.4795 -12632.5 GPRESSURE: 2422700 624.631 -71.1073 -278.677 -82.5303 851.106 -63.7528 -227.508 159.763 -712.245 PRESSAVG: 2422700 490.271 -62.4265 39.2344 -62.4265 576.013 -66.5304 22.2152 -50.4631 -1176.44 GPRESSAVG: 2422700 480.425 -55.6212 28.1778 -69.7598 579.073 -64.4594 26.1229 -48.9159 -1168.14 ENERGY: 2422700 6316.4935 12131.8237 5019.0968 266.8828 -113600.9622 1407.0677 1.4679 0.0000 35007.0921 -53451.0377 306.7104 -88458.1298 -53263.1758 307.5134 -11733.1554 254.4975 456867.0858 -36.7174 -36.2147 SMD 2422800 -26.4038 -1.32638 -18.1704 0 0 -47.216 PRESSURE: 2422800 -12301.5 -241.406 303.707 -241.406 -11372 -652.199 285.885 -636.024 -12947.6 GPRESSURE: 2422800 457.956 -242.001 187.843 -205.493 664.695 -202.729 162.738 -407.046 -828.347 PRESSAVG: 2422800 317.125 7.02872 10.7626 7.02872 609.467 -125.814 -13.6191 -104.444 -994.217 GPRESSAVG: 2422800 334.789 -7.95382 11.2746 18.5591 614.233 -118.9 -10.6557 -109.423 -998.045 ENERGY: 2422800 6396.6060 12111.1723 4985.7978 239.6652 -113739.9487 1442.9902 2.0713 0.0000 35023.2726 -53538.3732 306.8521 -88561.6458 -53357.5105 307.3722 -12207.0273 98.1012 456835.4214 -22.5415 -16.3411 SMD 2422900 -26.1566 -1.45926 -18.1545 0 0 -48.394 PRESSURE: 2422900 -12239.5 -451.302 135.322 -451.302 -11651.4 -474.028 113.068 -449.79 -13248.8 GPRESSURE: 2422900 295.676 -357.019 -51.0277 -408.422 576.061 -389.476 -194.923 -100.076 -925.289 PRESSAVG: 2422900 348.088 -64.8622 40.5985 -64.8622 767.432 -201.468 23.138 -181.45 -1070.62 GPRESSAVG: 2422900 349.218 -53.146 42.5101 -71.9028 764.292 -214.534 17.142 -176.733 -1069.84 ENERGY: 2422900 6397.2521 12119.7213 5032.8941 238.1315 -113501.3033 1235.3186 1.9798 0.0000 34990.1562 -53485.8498 306.5620 -88476.0060 -53301.5611 307.1312 -12379.9019 -17.8509 456425.3342 14.9660 14.5552 SMD 2423000 -25.9718 -1.13458 -18.196 0 0 -45.579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2423000 -11648.3 158.091 295.009 158.091 -10911.5 -530.962 283.761 -508.944 -12557.2 GPRESSURE: 2423000 796.208 222.583 34.5144 174.218 1076.54 -118.692 104.711 -223.218 -586.404 PRESSAVG: 2423000 413.793 -86.4573 -11.5608 -86.4573 636.372 -95.0634 -28.6595 -73.8236 -1030.86 GPRESSAVG: 2423000 403.132 -96.8844 -19.5129 -78.8182 632.27 -96.3428 -23.0507 -83.481 -1030.51 TIMING: 2423000 CPU: 56368.9, 0.0233473/step Wall: 56368.9, 0.0233473/step, 23.1981 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2423000 6390.1162 12053.7441 5032.6413 268.9080 -113549.5154 1448.4087 2.4402 0.0000 34982.7485 -53370.5085 306.4971 -88353.2569 -53193.2571 306.7955 -11705.6613 428.7797 456715.7172 6.4343 1.6297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2423000 WRITING COORDINATES TO DCD FILE AT STEP 2423000 WRITING COORDINATES TO RESTART FILE AT STEP 2423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2423000 FINISHED WRITING RESTART VELOCITIES SMD 2423100 -26.0366 -1.54703 -18.7773 0 0 -5.25786 PRESSURE: 2423100 -12540.7 35.3103 502.132 35.3103 -11760.9 -307.442 487.089 -298.762 -13193 GPRESSURE: 2423100 81.6114 175.385 118.055 -38.0588 324.935 -141.751 239.903 16.0684 -1068.94 PRESSAVG: 2423100 417.2 -92.0329 23.3581 -92.0329 589.245 -151.447 14.4928 -139.145 -1068.41 GPRESSAVG: 2423100 422.471 -82.5978 27.45 -105.118 592.021 -139.844 21.7182 -137.842 -1069.78 ENERGY: 2423100 6363.4872 12164.0018 5074.9187 247.0656 -113605.9052 1368.4397 1.6872 0.0000 35067.3998 -53318.9053 307.2387 -88386.3051 -53128.6356 307.7443 -12498.2160 -220.7972 456957.4092 -20.6549 -18.4284 SMD 2423200 -26.234 -1.5042 -19.4195 0 -0 39.2933 PRESSURE: 2423200 -12347.7 -171.917 330.941 -171.917 -11526.2 -317.96 312.196 -310.624 -12775.9 GPRESSURE: 2423200 266.766 -280.825 66.5019 -85.9898 642.602 -248.741 66.5045 -95.1587 -939.33 PRESSAVG: 2423200 538.312 -70.8164 9.21335 -70.8164 423.735 -134.927 -11.1296 -126.959 -987.432 GPRESSAVG: 2423200 535.386 -80.4336 14.1194 -68.1524 427.16 -148.441 -17.1633 -131.615 -985.956 ENERGY: 2423200 6365.7867 12222.5072 5043.4309 237.3333 -113363.4376 1116.8671 1.0629 0.0000 35007.0085 -53369.4410 306.7096 -88376.4495 -53178.7906 307.4113 -12216.5777 -9.9876 457317.2762 -8.4616 -7.8035 SMD 2423300 -26.2977 -1.92541 -19.5896 0 -0 51.038 PRESSURE: 2423300 -12117.1 -191.113 405.191 -191.113 -11274.9 -367.949 378.121 -362.934 -12756.2 GPRESSURE: 2423300 536.549 -82.7309 115.642 -72.2131 899.89 -309.529 236.121 96.2809 -827.235 PRESSAVG: 2423300 340.364 -147.996 0.0467177 -147.996 620.19 -118.354 -20.8075 -112.075 -918.87 GPRESSAVG: 2423300 335.9 -147.433 10.1536 -142.153 616.136 -108.323 -29.9779 -101.682 -928.899 ENERGY: 2423300 6405.0438 12254.2345 5070.6801 257.3376 -113471.6613 1151.5037 1.1122 0.0000 35006.0352 -53325.7142 306.7011 -88331.7494 -53146.2209 307.3899 -12049.4025 203.0678 455663.0964 13.8945 7.7124 SMD 2423400 -26.1613 -2.21933 -19.45 0 -0 41.2728 PRESSURE: 2423400 -12202.3 -337.377 90.3521 -337.377 -11026.9 -417.474 74.6636 -409.801 -13564.7 GPRESSURE: 2423400 341.638 -173.026 27.7774 -63.1199 623.658 -212.62 -87.5446 -326.523 -1372.95 PRESSAVG: 2423400 459.413 -93.5629 67.159 -93.5629 584.925 -251.172 43.4492 -245.678 -1050.2 GPRESSAVG: 2423400 462.936 -94.1716 58.5879 -100.02 579.945 -255.484 59.4861 -248.412 -1045.3 ENERGY: 2423400 6339.3894 12033.8725 5062.6958 244.1039 -113223.2423 1097.9174 1.1277 0.0000 35224.2751 -53219.8605 308.6132 -88444.1356 -53023.8845 308.0505 -12264.6325 -135.8863 456829.9081 -1.9537 -0.8055 SMD 2423500 -25.5978 -1.78685 -18.9574 0 -0 6.97253 PRESSURE: 2423500 -11753.6 166.189 348.787 166.189 -10935.2 -138.945 335.777 -123.72 -12525.2 GPRESSURE: 2423500 495.687 68.6006 225.413 154.416 696.241 -93.8378 173.192 96.4128 -462.46 PRESSAVG: 2423500 540.092 12.6123 174.876 12.6123 592.543 -84.7352 165.39 -74.8595 -1193.75 GPRESSAVG: 2423500 538.346 10.4635 179.478 22.3545 602.588 -81.9355 153.147 -78.7989 -1189.96 ENERGY: 2423500 6388.0656 12164.1652 5055.8458 264.0711 -113530.4601 1331.1803 1.3119 0.0000 35104.5171 -53221.3030 307.5639 -88325.8202 -53029.2481 308.5063 -11737.9982 243.1558 456031.5383 -20.3701 -16.3420 SMD 2423600 -25.2542 -1.87238 -18.4412 0 0 -28.96 PRESSURE: 2423600 -11768.8 -71.4245 650.35 -71.4245 -11394.4 -132.669 642.262 -130.607 -13611.8 GPRESSURE: 2423600 464.29 -19.8534 422.389 95.2816 480.218 -63.8294 332.302 -84.8766 -1433.49 PRESSAVG: 2423600 632.273 -197.526 160.379 -197.526 589.39 -68.1298 147.549 -57.9802 -1216.24 GPRESSAVG: 2423600 634.956 -190.037 159.633 -196.227 583.415 -69.9578 152.542 -60.8038 -1217.01 ENERGY: 2423600 6441.1111 12279.1868 5045.1994 253.2056 -113445.0291 1187.6821 0.4410 0.0000 35070.0127 -53168.1905 307.2616 -88238.2032 -52984.1890 308.0618 -12258.3313 -162.9927 456706.3086 1.8066 0.4544 SMD 2423700 -25.3627 -2.13603 -18.2307 0 0 -43.6526 PRESSURE: 2423700 -11614.9 -224.763 315.317 -224.763 -11955.9 200.546 322.675 197.193 -13575.5 GPRESSURE: 2423700 810.839 3.74984 142.247 -294.484 448.39 241.61 269.295 86.5916 -1284 PRESSAVG: 2423700 595.408 -80.8273 227.536 -80.8273 532.786 -95.7527 227.5 -97.0443 -1177.62 GPRESSAVG: 2423700 597.276 -86.4095 230.4 -88.1197 539.128 -91.9793 220.389 -101.618 -1177.65 ENERGY: 2423700 6479.5690 12153.4491 5039.3158 265.3262 -113426.0986 1169.7727 0.9409 0.0000 35142.2126 -53175.5123 307.8942 -88317.7249 -52993.2380 308.2567 -12382.0995 -8.2563 456631.2838 -16.4736 -13.7486 SMD 2423800 -25.8825 -1.58625 -17.8589 0 0 -69.5552 PRESSURE: 2423800 -11562.4 -125.293 388.114 -125.293 -10882.8 -55.0414 392.055 -52.9242 -13202.6 GPRESSURE: 2423800 752.524 67.4156 300.053 49.4988 1076.89 -71.2399 505.212 17.7836 -997.812 PRESSAVG: 2423800 751.113 -183.565 84.0565 -183.565 649.341 -113.655 87.9711 -117.277 -1241.46 GPRESSAVG: 2423800 744.684 -179.681 66.8703 -186.019 643.281 -121.827 99.9916 -109.542 -1239.72 ENERGY: 2423800 6369.4942 12195.0286 5016.0240 236.1752 -113740.2909 1382.6111 1.4350 0.0000 35381.9445 -53157.5783 309.9946 -88539.5228 -52975.7052 308.7799 -11882.5836 277.2015 456331.5067 52.9974 49.4155 SMD 2423900 -25.8812 -1.61358 -18.2114 0 0 -45.1353 PRESSURE: 2423900 -11294.4 -379.678 102.379 -379.678 -11608.2 -73.989 107.986 -72.5209 -13846.5 GPRESSURE: 2423900 753.969 -254.85 -11.4406 -26.8228 359.326 -252.392 -69.2784 -22.5178 -1711.16 PRESSAVG: 2423900 676.204 -84.9123 58.0052 -84.9123 612.588 8.74511 62.3776 13.218 -1264.1 GPRESSAVG: 2423900 674.334 -87.1421 70.0279 -72.3024 607.762 10.7995 52.0203 17.027 -1269.5 ENERGY: 2423900 6396.1857 12231.3738 4993.8492 258.6147 -113135.2630 982.5496 0.6435 0.0000 35154.7651 -53117.2814 308.0042 -88272.0465 -52928.5173 308.4644 -12249.7119 -199.2895 457074.2155 8.2300 4.1974 SMD 2424000 -26.0329 -1.08531 -18.4903 0 0 -25.8253 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2424000 -11925.5 98.5205 -161.113 98.5205 -12350 -157.417 -159.308 -156.552 -13412.4 GPRESSURE: 2424000 166.575 -96.2374 -131.871 -92.0461 57.4154 -60.047 -30.0696 -58.1155 -1231.32 PRESSAVG: 2424000 778.016 -142.604 50.8316 -142.604 508.557 -5.3577 56.4136 -2.49166 -1293.65 GPRESSAVG: 2424000 780.634 -139.261 44.5945 -162.144 518.988 5.62316 63.841 -4.02971 -1285.46 TIMING: 2424000 CPU: 56392, 0.0231841/step Wall: 56392, 0.0231841/step, 23.0295 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2424000 6398.2910 12175.8432 5025.8466 253.5513 -113277.4125 1111.7241 1.2494 0.0000 35186.0420 -53124.8648 308.2782 -88310.9069 -52935.8310 308.4768 -12562.6614 -335.7756 457250.9476 -2.3577 4.7200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2424000 WRITING COORDINATES TO DCD FILE AT STEP 2424000 WRITING COORDINATES TO RESTART FILE AT STEP 2424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2424000 FINISHED WRITING RESTART VELOCITIES SMD 2424100 -25.9651 -1.30005 -18.7024 0 0 -11.1561 PRESSURE: 2424100 -10828.7 -17.7701 -43.5067 -17.7701 -11460.3 -259.269 -56.062 -263.147 -13277.8 GPRESSURE: 2424100 1073.17 -73.7289 20.1936 -47.106 560.952 -169.68 -71.5752 -115.795 -1163.03 PRESSAVG: 2424100 643.404 32.1646 91.7757 32.1646 500.351 -81.0055 83.126 -83.9405 -1216.58 GPRESSAVG: 2424100 649.403 26.8857 93.9636 35.0517 491.937 -89.8063 81.4487 -81.364 -1213.82 ENERGY: 2424100 6302.9117 12277.3947 5076.7510 238.9760 -113107.2954 1075.8183 0.9465 0.0000 34999.7666 -53134.7306 306.6462 -88134.4972 -52946.4825 307.5862 -11855.6154 157.0308 457213.2665 -24.2760 -24.1591 SMD 2424200 -25.8711 -1.34674 -18.6436 0 0 -15.3164 PRESSURE: 2424200 -11800.6 -56.4548 -173.313 -56.4548 -11609.9 -77.6864 -174.364 -78.7802 -13532.6 GPRESSURE: 2424200 609.996 59.3635 -86.7935 -219.176 259.505 57.4555 -185.544 30.4563 -1328.11 PRESSAVG: 2424200 686.159 -37.7142 -23.6206 -37.7142 403.593 -81.3951 -33.7726 -81.968 -1151.41 GPRESSAVG: 2424200 691.486 -27.6106 -23.9157 -30.8117 413.099 -80.9543 -31.3091 -81.5127 -1155 ENERGY: 2424200 6380.2068 12222.0265 5078.1066 237.7431 -113539.3578 1300.2679 0.5944 0.0000 35081.8739 -53238.5386 307.3656 -88320.4125 -53051.9243 307.8462 -12314.3807 -152.8709 456710.5361 -20.5527 -16.8042 LDB: ============= START OF LOAD BALANCING ============== 56441.1 LDB: ============== END OF LOAD BALANCING =============== 56441.1 SMD 2424300 -26.1805 -1.45811 -18.662 0 0 -14.1037 PRESSURE: 2424300 -11712.9 31.4068 -190.361 31.4068 -11656.9 -167.731 -198.672 -161.238 -13643.1 GPRESSURE: 2424300 478.296 18.1261 -89.0354 91.0216 535.542 107.534 41.3648 -8.30189 -1448.55 PRESSAVG: 2424300 801.976 24.5982 -17.5319 24.5982 465.336 -72.8316 -22.8504 -68.6582 -1193.42 GPRESSAVG: 2424300 793.136 20.4349 -15.6279 24.4544 461.107 -70.8859 -31.0071 -62.8438 -1190.05 ENERGY: 2424300 6384.4600 12302.0051 5039.9047 237.4976 -113275.6406 1140.6485 0.9787 0.0000 34978.7157 -53191.4302 306.4618 -88170.1459 -53006.9388 307.9146 -12337.6370 -144.9055 456045.9181 24.6307 21.3970 LDB: ============= START OF LOAD BALANCING ============== 56443.4 LDB: TIME 56443.4 LOAD: AVG 1.5449 MAX 1.59033 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26096 LDB: TIME 56443.4 LOAD: AVG 1.5449 MAX 1.59033 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26096 LDB: ============== END OF LOAD BALANCING =============== 56443.4 SMD 2424400 -26.4045 -1.56195 -18.6516 0 0 -14.897 PRESSURE: 2424400 -11435.1 -166.856 -170.024 -166.856 -11629.2 -2.54245 -173.508 8.54561 -13530.7 GPRESSURE: 2424400 893.801 8.76056 76.0772 -115.584 605.521 -125.085 -5.8673 4.63912 -1306.04 PRESSAVG: 2424400 752.835 -16.3842 -52.6559 -16.3842 581.564 -3.48937 -56.8018 5.54839 -1289.02 GPRESSAVG: 2424400 749.584 -13.4355 -50.1783 -23.0909 575.966 -6.52614 -56.788 -6.69229 -1289.38 ENERGY: 2424400 6412.4782 12248.3290 5036.2005 244.4822 -113374.5943 1075.8961 1.3709 0.0000 35169.5653 -53186.2720 308.1339 -88355.8373 -53005.8267 307.5285 -12198.3600 64.4283 455883.0215 15.1257 12.0572 SMD 2424500 -26.2643 -1.88158 -18.9954 0 -0 8.92231 PRESSURE: 2424500 -11425.4 -137.654 -226.413 -137.654 -11377.3 -259.144 -232.323 -254.055 -12819.9 GPRESSURE: 2424500 1026.06 112.348 -124.322 -36.7004 1142.91 -290.645 -178.564 -316.132 -717.699 PRESSAVG: 2424500 661.789 -76.9941 -174.552 -76.9941 605.244 -129.374 -180.476 -122.893 -1339.58 GPRESSAVG: 2424500 664.51 -78.6838 -169.931 -66.5765 605.193 -128.292 -175.86 -123.252 -1347.28 ENERGY: 2424500 6409.3967 12068.3386 5069.4319 269.8427 -113595.1271 1292.4208 1.3225 0.0000 35324.9429 -53159.4310 309.4952 -88484.3738 -52969.3536 308.2828 -11874.2052 483.7551 455738.8619 -24.1822 -25.8595 SMD 2424600 -26.215 -1.74787 -19.1108 0 -0 16.8708 PRESSURE: 2424600 -11360.9 17.8029 -209.313 17.8029 -11888.8 -248.141 -205.48 -242.375 -14366 GPRESSURE: 2424600 499.755 112.676 -296.421 54.2954 120.765 -134.191 -201.9 -164.344 -2133.8 PRESSAVG: 2424600 720.216 43.7912 -93.1079 43.7912 466.058 -242.834 -91.2415 -238.665 -1180.74 GPRESSAVG: 2424600 717.325 48.4253 -99.781 45.608 476.466 -234.321 -83.9744 -237.848 -1183.45 ENERGY: 2424600 6474.1071 12223.1141 5006.4800 250.5114 -113314.1081 1101.8965 1.7314 0.0000 35150.4198 -53105.8478 307.9661 -88256.2677 -52920.7141 308.9590 -12538.5563 -504.4254 456986.8697 1.8437 3.4454 SMD 2424700 -26.3755 -1.4051 -19.012 0 -0 9.93757 PRESSURE: 2424700 -11154.4 -0.512637 310.032 -0.512637 -11278.7 -304.76 305.733 -307.235 -13618 GPRESSURE: 2424700 745.605 -163.778 175.774 52.9776 574.411 -113.798 359.638 -167.721 -1506.67 PRESSAVG: 2424700 835.324 -71.3814 -29.5049 -71.3814 525.195 -121.101 -25.9278 -121.546 -1380.38 GPRESSAVG: 2424700 827.507 -75.2948 -34.828 -77.0094 523.205 -119.471 -16.8984 -126.551 -1365.48 ENERGY: 2424700 6386.5819 12275.9579 4999.7501 258.9753 -113212.7429 989.2506 1.1764 0.0000 35210.4855 -53090.5652 308.4924 -88301.0508 -52907.2914 308.6629 -12017.0388 -62.2171 456173.7033 -6.6195 -4.9234 SMD 2424800 -25.8458 -1.23455 -18.7937 0 0 -5.29964 PRESSURE: 2424800 -11126.8 -67.1134 114.002 -67.1134 -11388.6 -524.417 101.7 -521.727 -13243.1 GPRESSURE: 2424800 1125.69 -155.407 117.888 -104.241 627.19 -422.924 -98.2519 -115.525 -1262.29 PRESSAVG: 2424800 767.193 -190.333 -39.3564 -190.333 535.376 -148.274 -44.5813 -147.191 -1300.28 GPRESSAVG: 2424800 778.208 -185.848 -40.9935 -186.165 538.979 -160.108 -58.2395 -139.531 -1308.71 ENERGY: 2424800 6496.0103 12133.3168 5100.3046 262.0933 -113211.9356 1076.8621 0.9897 0.0000 35024.5943 -53117.7646 306.8637 -88142.3589 -52934.6333 307.9587 -11919.5106 163.5304 456223.9599 0.7630 2.8272 SMD 2424900 -25.6625 -1.21377 -18.2606 0 0 -42.4119 PRESSURE: 2424900 -11708.8 -155.812 -273.576 -155.812 -11161.8 -240.216 -287.212 -232.704 -13667.9 GPRESSURE: 2424900 499.122 -167.29 -92.6398 -88.3387 777.571 34.594 -306.997 -108.232 -1437.55 PRESSAVG: 2424900 702.361 -43.5928 -177.488 -43.5928 500.621 -155.351 -191.772 -148.291 -1309.91 GPRESSAVG: 2424900 703.053 -52.6749 -164.363 -35.4124 506.435 -149.439 -199.292 -147.864 -1306.55 ENERGY: 2424900 6484.8509 12188.9499 5086.2285 251.8577 -113336.1078 1090.0579 0.8847 0.0000 35129.6044 -53103.6739 307.7837 -88233.2783 -52921.8992 307.8229 -12179.5092 -53.6205 456061.7781 -35.6417 -32.3524 SMD 2425000 -26.2403 -1.19251 -18.6164 0 0 -17.7622 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2425000 -11925 -256.299 -92.3766 -256.299 -11888.2 -17.499 -86.2364 -16.5109 -13324.6 GPRESSURE: 2425000 531.079 -210.066 6.87599 -43.1123 698.449 83.8708 30.0167 132.969 -972.333 PRESSAVG: 2425000 650.311 -163.096 -3.96196 -163.096 562.705 -41.6984 -11.5927 -33.2202 -1173.42 GPRESSAVG: 2425000 650.909 -167.03 -9.64074 -169.132 557.848 -53.7677 -3.12415 -34.39 -1173.88 TIMING: 2425000 CPU: 56415.3, 0.0232799/step Wall: 56415.3, 0.0232799/step, 23.1182 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2425000 6347.9433 12300.3012 5058.4694 241.9298 -113443.6375 1169.9379 0.8937 0.0000 35175.6988 -53148.4634 308.1876 -88324.1623 -52960.7313 308.3898 -12379.2773 85.7315 455674.9149 13.1972 11.6252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2425000 WRITING COORDINATES TO DCD FILE AT STEP 2425000 WRITING COORDINATES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART VELOCITIES SMD 2425100 -26.2022 -1.4378 -18.7897 0 0 -5.78648 PRESSURE: 2425100 -11867.1 -229.022 199.776 -229.022 -12008 -566.387 209.135 -564.345 -13523.2 GPRESSURE: 2425100 701.99 -284.38 133.017 -259.245 551.134 -323.477 339.99 -261.684 -1050.89 PRESSAVG: 2425100 624.663 -102.075 -75.4807 -102.075 497.692 -146.815 -58.5356 -150.438 -1138.37 GPRESSAVG: 2425100 619.374 -98.4332 -67.2013 -107.339 489.274 -132.905 -51.6103 -159.824 -1137.56 ENERGY: 2425100 6395.4500 12200.2706 5074.7135 236.9397 -113293.6255 1185.6812 1.7166 0.0000 35070.5643 -53128.2895 307.2665 -88198.8538 -52938.3082 308.1404 -12466.1128 67.4121 456430.2333 -5.3379 -9.6380 SMD 2425200 -26.2945 -1.41617 -18.5103 0 0 -25.272 PRESSURE: 2425200 -11689.7 -33.7392 4.2929 -33.7392 -12025.4 -339.372 13.7369 -328.614 -13318.1 GPRESSURE: 2425200 662.721 -165.395 -51.0827 -97.2611 421.321 -207.856 -76.431 -199.242 -1301.03 PRESSAVG: 2425200 735.253 -106.618 -93.0902 -106.618 469.553 -118.646 -87.6864 -112.895 -1158.69 GPRESSAVG: 2425200 740.063 -90.2672 -106.396 -102.492 468.351 -118.535 -95.16 -107.403 -1171.12 ENERGY: 2425200 6435.8365 12230.4633 5077.5424 240.0702 -113365.0705 1079.3382 1.0750 0.0000 35140.8837 -53159.8613 307.8826 -88300.7449 -52973.3169 308.3907 -12344.4152 -72.3292 455992.9380 15.3734 12.4331 SMD 2425300 -26.3612 -1.12629 -18.4208 0 0 -31.5592 PRESSURE: 2425300 -10728.5 -104.195 -257.791 -104.195 -11721.2 -279.941 -229.698 -288.541 -13358.6 GPRESSURE: 2425300 1220.01 7.3889 -232.612 -171.249 798.777 -106.269 -62.3328 -110.737 -1185.73 PRESSAVG: 2425300 597.473 -80.7433 -132.938 -80.7433 446.677 -10.2955 -123.153 0.0363346 -1144.83 GPRESSAVG: 2425300 590.235 -92.0035 -122.653 -83.9654 453.488 -8.82438 -129.481 -0.6393 -1143.65 ENERGY: 2425300 6484.6060 12047.0931 5124.6968 237.5910 -113632.8602 1378.2110 1.4752 0.0000 35167.6883 -53191.4988 308.1174 -88359.1871 -53007.9230 308.3847 -11936.1024 277.6869 455666.1986 -33.5606 -33.3093 SMD 2425400 -26.2173 -1.30917 -18.1587 0 0 -49.8351 PRESSURE: 2425400 -10707.2 -54.7261 -15.6951 -54.7261 -11201.9 77.8016 -8.70269 76.9849 -12719 GPRESSURE: 2425400 981.037 117.846 -80.4619 17.0808 631.085 25.7049 -48.9831 33.2516 -820.036 PRESSAVG: 2425400 686.209 -103.046 -249.936 -103.046 524.369 21.6551 -234.413 14.5466 -1211.54 GPRESSAVG: 2425400 684.225 -91.3133 -260.715 -102.724 511.873 17.266 -224.887 12.4342 -1202.11 ENERGY: 2425400 6383.7692 12137.7318 5109.7160 264.3591 -113272.5064 1219.5650 1.2237 0.0000 34968.4873 -53187.6543 306.3721 -88156.1416 -53002.6327 308.4228 -11542.7106 264.0284 456806.1772 -0.3211 -2.0048 SMD 2425500 -26.3563 -1.58438 -18.5563 0 0 -22.2846 PRESSURE: 2425500 -11523.2 50.8372 50.9594 50.8372 -11425.5 324.582 70.4933 314.406 -13187.3 GPRESSURE: 2425500 290.397 27.2927 108.122 119.306 183.324 213.021 18.452 362.287 -1485.45 PRESSAVG: 2425500 670.582 -80.9719 -81.3302 -80.9719 460.234 24.5781 -67.9533 19.8664 -1122.43 GPRESSAVG: 2425500 678.072 -94.3021 -76.4806 -85.5853 468.521 20.6805 -74.7408 21.6124 -1127.49 ENERGY: 2425500 6392.0193 12100.8026 5053.1157 246.1571 -113169.0616 1100.2589 1.5830 0.0000 35056.2495 -53218.8756 307.1411 -88275.1251 -53031.9040 307.4777 -12045.3104 -337.2432 457882.1412 2.7959 6.3687 SMD 2425600 -26.6349 -1.69651 -19.0252 0 -0 10.2276 PRESSURE: 2425600 -11714.3 -152.343 -194.051 -152.343 -11564.1 245.178 -166.579 221.114 -13448.4 GPRESSURE: 2425600 406.93 9.38958 -149.71 -117.976 450.63 354.511 45.2254 147.741 -1614.73 PRESSAVG: 2425600 676.171 -99.5053 -31.3598 -99.5053 517.384 136.796 -0.862495 119.058 -1252.53 GPRESSAVG: 2425600 680.298 -101.547 -41.8174 -93.3531 513.588 137.642 -4.17247 121.002 -1248.32 ENERGY: 2425600 6346.2444 12239.9051 5033.4033 258.8721 -113171.1015 1089.1987 3.3176 0.0000 35033.2038 -53166.9565 306.9391 -88200.1603 -52986.0268 307.5265 -12242.2231 -252.3896 457172.6159 -19.6590 -18.1437 SMD 2425700 -26.3308 -1.43809 -19.1986 0 -0 22.2042 PRESSURE: 2425700 -11953.9 -413.947 -305.499 -413.947 -11529.9 58.2866 -301.765 40.4698 -13599.4 GPRESSURE: 2425700 201.268 -17.887 29.9971 -184.344 830.863 282.111 50.3898 47.5468 -1521.7 PRESSAVG: 2425700 581.146 -87.0991 -110.338 -87.0991 577.726 14.4732 -100.59 -1.22975 -1164.05 GPRESSAVG: 2425700 576.366 -85.9488 -97.5732 -89.1796 582.961 15.6478 -99.8148 3.18508 -1156.56 ENERGY: 2425700 6426.4144 12194.0620 5036.7969 247.0146 -113332.3129 1140.5597 1.5396 0.0000 35090.3689 -53195.5569 307.4400 -88285.9258 -53015.0864 308.7185 -12361.0463 -163.1899 456628.4845 -1.7266 0.9215 SMD 2425800 -26.3826 -1.23772 -18.5807 0 0 -20.7928 PRESSURE: 2425800 -11483.8 -636.188 -640.378 -636.188 -11780.4 0.0331383 -617.019 -13.7741 -13415.3 GPRESSURE: 2425800 632.666 -324.148 -387.425 -161.171 613.114 109.369 -408.422 116.117 -1281.07 PRESSAVG: 2425800 577.194 -239.524 -101.418 -239.524 658.396 52.4441 -89.2918 38.4065 -1311.22 GPRESSAVG: 2425800 577.285 -233.58 -98.0216 -238.934 660.699 56.0524 -80.23 28.4894 -1313.18 ENERGY: 2425800 6373.9462 12172.5806 5003.2213 243.2145 -113255.4169 1048.2751 3.1708 0.0000 35257.4782 -53153.5302 308.9041 -88411.0084 -52959.7171 308.6577 -12226.4826 -11.7621 457545.3771 -25.2100 -25.0643 SMD 2425900 -26.0166 -1.27332 -18.2572 0 0 -43.3388 PRESSURE: 2425900 -12131.2 -774.754 -263.647 -774.754 -12302.5 -149.416 -249.861 -152.776 -13355.8 GPRESSURE: 2425900 301.726 -383.886 -111.207 -643.462 108.891 -117.191 -59.5478 -174.541 -1209.04 PRESSAVG: 2425900 658.934 -203.528 -181.979 -203.528 592.366 -23.0798 -162.29 -27.2439 -1248.96 GPRESSAVG: 2425900 648.56 -206.912 -190.766 -203.188 592.124 -31.7113 -160.283 -23.6533 -1249.08 ENERGY: 2425900 6393.0830 12197.1500 5046.9980 235.9321 -113417.0490 1214.6427 2.3606 0.0000 35172.3143 -53154.5683 308.1579 -88326.8826 -52962.6070 307.8748 -12596.5117 -266.1401 457180.4942 0.7805 -2.8002 SMD 2426000 -25.9616 -1.50233 -18.1252 0 0 -52.5838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2426000 -12208.5 -452.538 -328.663 -452.538 -12152.8 -172.641 -326.629 -171.604 -13720.2 GPRESSURE: 2426000 12.5982 -297.009 -271.512 -122.314 9.26005 39.2582 -211.502 16.1749 -1728.37 PRESSAVG: 2426000 618.615 -217.495 -27.5114 -217.495 519.584 -48.6066 -21.4804 -47.1258 -1174.1 GPRESSAVG: 2426000 622.094 -216.608 -25.5363 -221.205 517.58 -43.9117 -27.9246 -44.2649 -1184.94 TIMING: 2426000 CPU: 56438.7, 0.0233542/step Wall: 56438.7, 0.0233542/step, 23.1856 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2426000 6357.6677 12276.9291 5068.2866 253.7198 -113185.4808 992.4002 1.1352 0.0000 35185.8688 -53049.4734 308.2767 -88235.3422 -52860.9587 308.5567 -12693.8470 -568.8372 457521.9555 -11.9681 -15.0901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2426000 WRITING COORDINATES TO DCD FILE AT STEP 2426000 WRITING COORDINATES TO RESTART FILE AT STEP 2426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2426000 FINISHED WRITING RESTART VELOCITIES SMD 2426100 -26.1071 -0.980471 -17.9083 0 0 -67.7227 PRESSURE: 2426100 -11386.3 -433.92 -58.8502 -433.92 -10647.5 -153.395 -61.5331 -158.391 -12602 GPRESSURE: 2426100 1003.14 -117.482 14.775 -183.426 1030.75 42.8146 11.6126 39.398 -732.948 PRESSAVG: 2426100 713.043 -141.031 -59.9055 -141.031 565.99 82.3221 -59.4768 80.9818 -1283.55 GPRESSAVG: 2426100 722.206 -144.202 -60.145 -133.303 560.314 84.4675 -51.3097 84.4509 -1271.79 ENERGY: 2426100 6441.8171 12280.1985 5035.1292 250.3789 -113497.5772 1391.2748 0.3700 0.0000 35162.0615 -52936.3472 308.0681 -88098.4087 -52755.0845 309.4513 -11545.2751 433.6466 456274.7237 -1.5053 3.5758 SMD 2426200 -26.1843 -0.760776 -18.0286 0 0 -59.4336 PRESSURE: 2426200 -11758.7 -263.88 -421.473 -263.88 -11737.5 134.91 -396.802 117.402 -13653.3 GPRESSURE: 2426200 597.934 -237.7 -273.124 -72.642 411.111 133.651 -336.924 172.584 -1328.9 PRESSAVG: 2426200 770.429 -172.926 -159.711 -172.926 469.541 38.5271 -152.924 30.3335 -1158.74 GPRESSAVG: 2426200 762.383 -166.41 -155.59 -189.652 476.128 39.8702 -159.5 19.2388 -1163.52 ENERGY: 2426200 6376.3235 12143.0711 5021.7407 241.9726 -113170.1343 1226.6181 0.8600 0.0000 35259.4395 -52900.1087 308.9213 -88159.5482 -52711.0168 309.0731 -12383.1719 -106.6196 457295.8250 27.0779 24.9974 SMD 2426300 -25.7412 -0.55306 -18.3563 0 0 -36.7328 PRESSURE: 2426300 -10958.4 -416.882 -279.81 -416.882 -11514.7 -41.0852 -288.615 -43.9885 -13535.7 GPRESSURE: 2426300 1278.3 -196.088 31.9225 -183.54 490.267 -150.747 -169.064 -190.242 -1076.34 PRESSAVG: 2426300 851.399 -124.095 -205.81 -124.095 416.695 36.9938 -204.443 26.5577 -1280.71 GPRESSAVG: 2426300 844.044 -125.794 -206.184 -109.488 414.024 30.2405 -207.133 21.5535 -1275.2 ENERGY: 2426300 6445.6195 12226.2510 4978.2102 238.1468 -113241.4200 1357.8531 1.8915 0.0000 35223.4623 -52769.9856 308.6061 -87993.4479 -52590.8297 308.8980 -12002.9315 230.7437 457397.9505 -4.2064 -5.7097 SMD 2426400 -26.0259 -0.814626 -18.7521 0 0 -9.30388 PRESSURE: 2426400 -11432.5 -30.7492 -692.278 -30.7492 -11995.6 174.926 -705.769 183.304 -13731.9 GPRESSURE: 2426400 528.537 98.3943 -475.302 92.3104 58.1139 -9.17107 -407.754 -62.0715 -1709 PRESSAVG: 2426400 811.927 -160.156 -125.391 -160.156 485.391 -16.4639 -134.961 -12.8443 -1266.2 GPRESSAVG: 2426400 810.608 -167.583 -122.132 -167.06 489.184 -21.2466 -133.14 -4.20163 -1269.53 ENERGY: 2426400 6386.6688 12335.7174 5000.6168 243.8905 -113042.1921 1107.0387 3.3380 0.0000 35213.2270 -52751.6948 308.5164 -87964.9219 -52571.4383 309.8675 -12386.6264 -374.1173 458059.6777 10.3739 10.0872 SMD 2426500 -26.1699 -0.810297 -18.775 0 0 -7.77981 PRESSURE: 2426500 -11395.7 -225.105 -308.322 -225.105 -11771.3 140.862 -293.819 144.275 -13797.6 GPRESSURE: 2426500 849.521 -186.61 -141.744 -281.411 361.368 13.2633 -72.2267 -81.3369 -1373.46 PRESSAVG: 2426500 826.039 -32.5217 -140.495 -32.5217 469.963 78.5922 -146.424 86.7163 -1354.62 GPRESSAVG: 2426500 833.814 -22.2479 -150.357 -34.5512 472.142 73.7816 -142.699 96.1319 -1353.28 ENERGY: 2426500 6399.2687 12247.4931 5024.8245 239.8665 -113299.5453 1249.3641 2.9898 0.0000 35421.0641 -52714.6745 310.3373 -88135.7386 -52518.4083 309.8410 -12321.5213 -54.1916 456561.0544 -19.5386 -15.7760 SMD 2426600 -26.2543 -1.28086 -18.5459 0 0 -23.7663 PRESSURE: 2426600 -11400.5 260.835 -89.92 260.835 -11918.9 -91.6216 -80.136 -77.7473 -13889.8 GPRESSURE: 2426600 492.182 122.684 19.0087 336.791 224.95 86.2168 95.4164 114.318 -1615.2 PRESSAVG: 2426600 752.004 -88.962 -166.095 -88.962 500.12 -67.3973 -158.258 -53.9207 -1212.46 GPRESSAVG: 2426600 752.037 -101.188 -161.78 -84.1824 496.89 -55.4521 -167.093 -59.6415 -1219.31 ENERGY: 2426600 6464.3856 12380.2522 5057.8680 229.8911 -112873.5912 861.4347 2.0773 0.0000 35227.1326 -52650.5498 308.6382 -87877.6824 -52469.2069 309.8990 -12403.0720 -299.3574 457592.8284 13.2212 9.8723 SMD 2426700 -26.3343 -1.40848 -18.2712 0 0 -42.9214 PRESSURE: 2426700 -10814.4 -6.46515 -394.397 -6.46515 -11642.8 11.9843 -390.096 24.283 -13469.2 GPRESSURE: 2426700 893.922 -276.771 -315.437 -145.819 481.029 186.441 -374.098 185.714 -1595.4 PRESSAVG: 2426700 668.459 -50.5451 -86.1265 -50.5451 595.802 -1.26823 -84.049 7.86283 -1249.34 GPRESSAVG: 2426700 673.933 -37.6109 -79.9824 -49.8694 595.592 2.01196 -83.9852 6.70127 -1250.47 ENERGY: 2426700 6390.9678 12235.2855 5054.6285 243.6417 -112785.7706 934.7564 1.0163 0.0000 35323.5483 -52601.9262 309.4830 -87925.4745 -52413.7454 310.0855 -11975.4452 -73.4840 458322.7153 4.9731 6.3512 SMD 2426800 -26.4072 -1.38108 -18.5513 0 0 -23.5345 PRESSURE: 2426800 -10956.9 70.463 -89.2746 70.463 -11509.7 -133.221 -71.522 -127.215 -13783.1 GPRESSURE: 2426800 819.802 47.1105 10.3122 38.9577 641.983 59.8592 89.5168 -177.018 -1707.92 PRESSAVG: 2426800 786.053 -33.7084 -149.302 -33.7084 622.863 8.69782 -136.373 14.8756 -1428.52 GPRESSAVG: 2426800 778.219 -43.5058 -157.681 -32.5359 625.602 1.95119 -135.038 19.2476 -1428.71 ENERGY: 2426800 6375.4150 12203.9521 5014.3683 251.4698 -112942.1143 1244.0829 0.9087 0.0000 35237.8544 -52614.0632 308.7322 -87851.9177 -52422.9362 309.6582 -12083.2123 -82.0444 458521.9088 -6.5365 -8.2949 SMD 2426900 -26.4419 -1.43919 -19.0111 0 -0 8.34603 PRESSURE: 2426900 -10703.4 18.3774 10.5231 18.3774 -10533.4 -310.502 17.7173 -311.536 -13317.4 GPRESSURE: 2426900 1118.74 -116.701 229.268 -108.698 1320.8 -218.21 99.1417 -216.757 -931.074 PRESSAVG: 2426900 813.516 24.5907 -110.275 24.5907 655.225 51.5516 -97.1399 54.8748 -1438.8 GPRESSAVG: 2426900 819.722 23.7418 -111.213 14.198 649.435 54.8758 -89.921 52.2772 -1429.36 ENERGY: 2426900 6384.1111 12288.8850 5055.1164 241.8883 -113208.9778 1339.7748 1.2614 0.0000 35183.0910 -52714.8499 308.2524 -87897.9409 -52537.3342 310.0694 -11518.0914 502.8225 457439.9735 9.9791 13.2664 SMD 2427000 -26.24 -1.61783 -19.0935 0 -0 14.0022 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2427000 -11279.5 -164.915 -240.014 -164.915 -11499.1 -91.8371 -220.537 -95.3156 -13865.1 GPRESSURE: 2427000 409.414 -110.536 6.28214 -40.1272 667.847 -108.684 30.671 -73.5592 -1585.11 PRESSAVG: 2427000 770.59 -91.8369 -36.206 -91.8369 718.293 -43.4438 -24.48 -46.4656 -1413.19 GPRESSAVG: 2427000 767.011 -94.4501 -39.7652 -81.1633 718.929 -39.2357 -27.4634 -52.8589 -1410.33 TIMING: 2427000 CPU: 56462, 0.0232943/step Wall: 56462, 0.0232943/step, 23.1196 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2427000 6349.1512 12174.7901 5010.2307 253.3637 -113066.5610 1197.4111 1.1795 0.0000 35318.2230 -52762.2118 309.4363 -88080.4348 -52574.1313 309.1724 -12214.5622 -169.2837 458068.8657 25.2299 25.2034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2427000 WRITING COORDINATES TO DCD FILE AT STEP 2427000 WRITING COORDINATES TO RESTART FILE AT STEP 2427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2427000 FINISHED WRITING RESTART VELOCITIES SMD 2427100 -25.894 -1.58818 -18.5613 0 0 -23.0449 PRESSURE: 2427100 -11896.2 -10.7741 25.2398 -10.7741 -11366.9 -45.9857 41.8793 -40.7697 -14187.3 GPRESSURE: 2427100 306.501 -2.34634 80.6978 47.9929 589.544 -85.8033 79.7336 55.1011 -1725.85 PRESSAVG: 2427100 697.888 -32.4467 62.4585 -32.4467 655.476 21.4642 78.6409 22.6101 -1407.69 GPRESSAVG: 2427100 701.85 -31.3933 68.9997 -45.8483 653.947 19.7136 73.9101 16.9941 -1417.57 ENERGY: 2427100 6530.2810 12245.5724 5048.8443 252.3840 -112880.2245 909.7517 0.6776 0.0000 35097.8103 -52794.9032 307.5052 -87892.7135 -52610.2467 309.0675 -12483.4947 -276.6023 457201.1460 -18.1076 -20.5916 SMD 2427200 -25.7981 -1.36965 -18.4153 0 0 -33.2587 PRESSURE: 2427200 -11714.9 -105.521 -75.3002 -105.521 -11401.4 62.3528 -79.8973 67.5165 -13476.3 GPRESSURE: 2427200 598.106 -218.548 16.5641 -99.5699 772.345 174.123 49.4855 305.244 -1120.51 PRESSAVG: 2427200 731.146 -83.6162 -69.4995 -83.6162 689.395 82.2288 -64.7574 87.4284 -1314.7 GPRESSAVG: 2427200 735.394 -82.8929 -73.9203 -79.8687 687.647 79.5779 -59.7672 100.064 -1309.48 ENERGY: 2427200 6427.3493 12323.1963 5021.4647 265.0426 -113281.9975 1206.4716 0.2675 0.0000 35215.9485 -52822.2571 308.5402 -88038.2055 -52639.9909 309.3782 -12197.5656 83.3147 455985.5093 35.2787 37.8538 SMD 2427300 -25.734 -1.44058 -18.234 0 0 -45.9237 PRESSURE: 2427300 -12208.8 303.435 59.0201 303.435 -11579.2 274.291 67.4519 282.077 -13655.3 GPRESSURE: 2427300 226.645 108.035 203.787 39.5625 514.506 180.767 -87.1911 195.247 -1509.83 PRESSAVG: 2427300 504.242 109.034 -82.8285 109.034 660.141 48.1397 -82.4258 56.8662 -1265.41 GPRESSAVG: 2427300 495.195 107.56 -79.7578 116.088 668.592 50.4671 -82.3511 56.0002 -1260.14 ENERGY: 2427300 6334.4305 12205.5989 5027.1845 264.9757 -113217.1727 1124.8887 1.3393 0.0000 35339.8163 -52918.9388 309.6255 -88258.7551 -52724.5476 309.1672 -12481.0762 -256.2255 457361.9251 -33.6758 -32.1184 SMD 2427400 -25.835 -1.49089 -18.163 0 0 -50.927 PRESSURE: 2427400 -11927.1 8.91062 -75.8957 8.91062 -11429.2 -9.92364 -64.7614 -1.17457 -13421 GPRESSURE: 2427400 822.841 -104.272 -141.397 -80.7097 810.563 -100.888 -146.454 -155.68 -1293.2 PRESSAVG: 2427400 723.326 29.1789 -56.6012 29.1789 693.61 78.8026 -46.5905 86.3519 -1294.74 GPRESSAVG: 2427400 731.682 42.6407 -61.3823 17.4432 692.529 74.292 -54.931 83.7073 -1302.53 ENERGY: 2427400 6449.4800 12280.0234 4986.5332 267.2750 -113424.6718 1215.1778 1.1479 0.0000 35466.1337 -52758.9008 310.7322 -88225.0345 -52575.2852 309.5508 -12259.1170 113.4015 456260.0385 40.7312 40.5615 SMD 2427500 -26.2198 -2.03141 -18.147 0 0 -52.1118 PRESSURE: 2427500 -12268.1 -3.43827 -78.4093 -3.43827 -11589.2 -70.8572 -61.0655 -59.4352 -13642 GPRESSURE: 2427500 41.6219 124.566 18.2588 -104.008 481.212 0.556399 -32.62 -154.818 -1533.1 PRESSAVG: 2427500 612.93 83.6111 -41.5087 83.6111 632.468 25.8957 -25.1126 35.432 -1220.06 GPRESSAVG: 2427500 608.905 62.8046 -38.1723 93.0165 627.485 20.03 -28.5374 27.949 -1222.19 ENERGY: 2427500 6365.4597 12267.5926 5015.2874 232.9244 -112792.0339 954.2485 1.2865 0.0000 35128.2828 -52826.9521 307.7722 -87955.2349 -52639.6588 309.8825 -12499.7651 -336.7561 457926.1891 8.4470 4.7333 SMD 2427600 -26.3335 -2.51203 -18.0678 0 0 -57.6791 PRESSURE: 2427600 -11234.8 -71.556 -318.435 -71.556 -11070.6 -202.357 -305.353 -189.533 -13206.6 GPRESSURE: 2427600 903.041 150.01 -149.23 144.928 1017.79 -1.45214 -39.2095 127.029 -1106.66 PRESSAVG: 2427600 581.902 103.393 -85.6129 103.393 579.51 -43.2844 -68.1279 -31.6284 -1207.38 GPRESSAVG: 2427600 575.437 119.124 -82.5499 96.7201 576.352 -35.2193 -65.3612 -11.3369 -1199.32 ENERGY: 2427600 6358.8854 12208.3077 4988.3093 243.8408 -113435.5786 1398.1812 1.3202 0.0000 35442.1826 -52794.5514 310.5224 -88236.7340 -52606.6188 308.8906 -11837.3256 271.3888 456823.1036 -15.3228 -15.8443 SMD 2427700 -26.1179 -2.15867 -17.7105 0 0 -82.5759 PRESSURE: 2427700 -11575 147.067 -120.503 147.067 -11888.5 215.753 -119.233 217.636 -13684.2 GPRESSURE: 2427700 458.578 138.451 -138.914 186.178 340.008 297.535 -285.239 118.687 -1453.91 PRESSAVG: 2427700 660.919 -16.6466 -70.5648 -16.6466 509.823 15.6871 -60.6497 22.6604 -1113.74 GPRESSAVG: 2427700 650.958 -20.0268 -76.3933 -13.6576 519.866 18.2597 -40.6995 4.07545 -1119.55 ENERGY: 2427700 6360.3979 12157.6134 5023.0341 250.2779 -113207.7926 1203.2903 1.6154 0.0000 35408.1071 -52803.4564 310.2238 -88211.5634 -52618.1146 309.9330 -12382.5896 -218.4412 457409.5951 18.9999 17.0915 SMD 2427800 -25.7746 -2.29651 -17.6818 0 0 -84.6367 PRESSURE: 2427800 -11497.4 78.0027 -275.771 78.0027 -11615.7 -65.7409 -271.818 -65.4516 -13116.6 GPRESSURE: 2427800 556.52 7.08974 -245.719 -11.3132 343.595 -9.27538 -244.394 14.5803 -1148.52 PRESSAVG: 2427800 606.684 -20.6515 -100.223 -20.6515 564.932 90.0881 -102.916 90.1171 -1197.45 GPRESSAVG: 2427800 620.528 -27.5103 -96.3826 -15.7201 565.181 85.4863 -113.408 86.3299 -1198.19 ENERGY: 2427800 6467.6050 12239.7888 4998.2313 249.0458 -113312.1511 1384.6353 0.4616 0.0000 35175.6346 -52796.7486 308.1870 -87972.3833 -52613.8678 309.6126 -12076.5476 -82.8030 457983.7774 -8.6127 -4.1617 SMD 2427900 -25.7716 -2.36563 -17.8564 0 0 -72.5782 PRESSURE: 2427900 -11465 31.3256 2.77861 31.3256 -12008.8 -40.805 1.1329 -49.2007 -13294.5 GPRESSURE: 2427900 683.715 -1.35323 219.529 -7.25815 73.4177 187.491 210.245 27.3709 -1148.47 PRESSAVG: 2427900 589.815 -8.64819 13.8691 -8.64819 545.728 50.0409 15.1069 46.4781 -1174.58 GPRESSAVG: 2427900 596.117 -3.00259 10.6183 -11.199 545.242 41.5501 18.2459 58.0823 -1167.53 ENERGY: 2427900 6470.2864 12240.9933 5026.2604 225.1191 -113298.5230 1204.1707 0.8174 0.0000 35303.1623 -52827.7132 309.3044 -88130.8755 -52645.3946 309.5838 -12256.1109 -130.4448 457323.8579 -13.0120 -8.7252 SMD 2428000 -25.5936 -2.08759 -18.1551 0 0 -51.8953 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2428000 -11048 41.1019 -14.7145 41.1019 -12015.9 -391.62 -32.2729 -388.45 -13398.8 GPRESSURE: 2428000 979.168 -102.444 -2.27062 118.667 384.196 -239.961 60.4685 -340.587 -1196.91 PRESSAVG: 2428000 725.498 -57.6932 1.54035 -57.6932 476.955 -51.1003 -6.23318 -54.3658 -1222.45 GPRESSAVG: 2428000 724.53 -65.7398 -5.78479 -56.7222 481.551 -33.6561 -1.3097 -58.2679 -1224.16 TIMING: 2428000 CPU: 56485.2, 0.0232459/step Wall: 56485.2, 0.0232459/step, 23.0651 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2428000 6328.5672 12271.4498 4938.1315 249.8266 -113272.8838 1278.2872 1.3552 0.0000 35327.4342 -52877.8322 309.5170 -88205.2664 -52688.4796 309.9426 -12154.2338 55.4861 457305.8017 -6.6659 -6.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2428000 WRITING COORDINATES TO DCD FILE AT STEP 2428000 WRITING COORDINATES TO RESTART FILE AT STEP 2428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2428000 FINISHED WRITING RESTART VELOCITIES SMD 2428100 -25.3844 -1.4382 -18.2789 0 0 -43.3606 PRESSURE: 2428100 -11860.7 -263.203 -332.338 -263.203 -12461.1 -83.7248 -347.009 -79.503 -13982.9 GPRESSURE: 2428100 386.337 -104.164 -211.114 -105.935 47.7021 -179.677 -77.8064 -165.126 -1718.91 PRESSAVG: 2428100 756.201 -107.668 -10.8898 -107.668 480.807 -89.8936 -25.679 -87.6257 -1280.02 GPRESSAVG: 2428100 753.713 -93.9039 -0.959983 -117.506 481.772 -92.8581 -36.106 -80.7297 -1281.02 ENERGY: 2428100 6395.7726 12235.1230 5070.3246 239.7728 -113379.9083 1199.5925 3.3434 0.0000 35325.4528 -52910.5267 309.4996 -88235.9795 -52723.5840 309.7637 -12768.2485 -428.2891 456574.4033 -14.3360 -15.1799 SMD 2428200 -25.8842 -1.12928 -18.1332 0 0 -53.5543 PRESSURE: 2428200 -11369.1 -193.315 -401.797 -193.315 -11535 162.133 -421.764 163.371 -12996.2 GPRESSURE: 2428200 1045.7 -67.4308 -106.028 -72.8162 904.06 35.4613 -41.6058 72.253 -831.887 PRESSAVG: 2428200 751.937 -149.188 16.14 -149.188 540.967 15.5866 2.83434 18.8768 -1233.92 GPRESSAVG: 2428200 751.205 -152.427 20.8087 -150.952 535.28 16.2225 11.298 13.2918 -1241.54 ENERGY: 2428200 6382.8303 12331.8178 5035.2604 244.2023 -113450.0898 1354.9549 1.9638 0.0000 35218.1632 -52880.8971 308.5596 -88099.0602 -52697.8243 310.2715 -11966.7569 372.6240 455540.4387 19.6627 14.9803 LDB: ============= START OF LOAD BALANCING ============== 56534.3 LDB: ============== END OF LOAD BALANCING =============== 56534.3 SMD 2428300 -25.8517 -0.884489 -18.3967 0 0 -35.3158 PRESSURE: 2428300 -11526.1 -112.959 68.6575 -112.959 -11230.1 -144.36 49.511 -151.854 -13602.5 GPRESSURE: 2428300 888.701 -149.669 37.1762 -59.2651 776.33 173.613 -69.4189 -112.014 -1361.07 PRESSAVG: 2428300 742.812 -114.467 -58.3468 -114.467 455.84 -107.309 -72.5727 -114.45 -1138.8 GPRESSAVG: 2428300 731.148 -125.729 -54.7015 -110.957 453.603 -118.051 -81.0012 -108.924 -1133.28 ENERGY: 2428300 6358.0135 12287.8641 4981.0512 249.7232 -113436.2264 1291.2837 2.0217 0.0000 35375.5709 -52890.6981 309.9388 -88266.2690 -52701.5262 309.7965 -12119.5324 101.3208 456663.6187 19.9511 17.1563 LDB: ============= START OF LOAD BALANCING ============== 56536.6 LDB: TIME 56536.6 LOAD: AVG 1.54276 MAX 1.57906 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26014 LDB: TIME 56536.6 LOAD: AVG 1.54276 MAX 1.57906 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26014 LDB: ============== END OF LOAD BALANCING =============== 56536.6 SMD 2428400 -25.775 -0.499937 -18.8628 0 0 -3.00083 PRESSURE: 2428400 -11441.9 -95.1192 -90.6354 -95.1192 -11441 -77.0389 -101.486 -77.4845 -13379.5 GPRESSURE: 2428400 911.828 -73.7009 -151.168 174.301 424.014 -15.8968 -7.17098 52.2008 -1229.53 PRESSAVG: 2428400 659.238 -120.541 -71.155 -120.541 525.468 -80.6169 -82.361 -83.651 -1278.67 GPRESSAVG: 2428400 668.03 -114.235 -74.7543 -102.279 521.818 -74.548 -69.9524 -87.1723 -1280.56 ENERGY: 2428400 6415.0888 12298.3056 4970.3237 240.5104 -113509.0060 1458.4282 1.5960 0.0000 35218.9461 -52905.8071 308.5665 -88124.7532 -52727.3845 309.3657 -12087.4985 35.4366 456265.8784 -31.3223 -30.2374 SMD 2428500 -25.8269 -1.02938 -18.7427 0 0 -11.4133 PRESSURE: 2428500 -11445.5 75.7946 -70.7323 75.7946 -11516.6 77.5996 -80.1717 67.7551 -13271.6 GPRESSURE: 2428500 400.365 -138.49 -84.2479 -40.391 395.969 42.8976 -69.3647 -71.811 -1307.37 PRESSAVG: 2428500 633.932 -79.8656 -73.5669 -79.8656 594.623 -19.9894 -83.6733 -24.7527 -1282.31 GPRESSAVG: 2428500 637.02 -63.0387 -61.6166 -97.5475 594.919 -19.6383 -92.7751 -19.4317 -1281.05 ENERGY: 2428500 6390.6154 12309.6449 4977.2807 230.9646 -113234.1171 1102.3796 2.4319 0.0000 35291.8226 -52928.9774 309.2050 -88220.8000 -52741.2265 309.5566 -12077.8939 -170.3440 456677.7219 -17.9201 -16.3697 SMD 2428600 -25.9701 -0.839948 -18.4886 0 0 -29.1362 PRESSURE: 2428600 -11186.3 208.481 -246.537 208.481 -11245.1 58.4506 -246.508 61.8657 -12869.2 GPRESSURE: 2428600 774.954 311.158 -210.045 305.218 411.077 100.23 -14.7311 -94.5567 -1079.1 PRESSAVG: 2428600 694.384 -12.7291 -5.23855 -12.7291 471.668 -43.6202 -12.0297 -47.2826 -1191.73 GPRESSAVG: 2428600 693.904 -18.0778 -18.5393 -14.9096 472.996 -44.188 -15.2119 -56.4977 -1184.15 ENERGY: 2428600 6298.1706 12253.6624 5043.7528 258.0029 -113071.2380 1087.9488 1.1173 0.0000 35169.6382 -52958.9449 308.1345 -88128.5831 -52766.5197 309.4304 -11766.8858 35.6431 456718.0073 -8.5609 -5.7490 SMD 2428700 -26.0113 -1.17759 -18.8398 0 0 -4.80712 PRESSURE: 2428700 -11691.9 -226.717 -169.796 -226.717 -11084.4 -133.272 -172.894 -139.092 -13194.7 GPRESSURE: 2428700 648.118 -148.783 165.876 2.37762 754.065 -125.518 7.83843 -162.654 -968.044 PRESSAVG: 2428700 685.746 -162.634 -49.485 -162.634 562.094 -24.5685 -51.6141 -23.2731 -1251.93 GPRESSAVG: 2428700 697.367 -173.081 -53.4406 -158.136 567.063 -21.9922 -45.2115 -13.7436 -1252.74 ENERGY: 2428700 6346.3623 12177.7364 4974.0493 244.3069 -113086.4198 1143.0234 0.9975 0.0000 35193.2547 -53006.6892 308.3414 -88199.9438 -52825.7793 308.3672 -11990.3490 144.7130 456221.1116 -1.3620 3.8948 SMD 2428800 -26.0313 -1.74449 -18.7645 0 0 -10.1116 PRESSURE: 2428800 -12494.9 -245.435 -150.131 -245.435 -11807.5 120.898 -163.038 111.583 -13602.2 GPRESSURE: 2428800 72.518 -37.5357 -16.2675 -214.11 169.93 -2.32696 88.3645 53.087 -1288.38 PRESSAVG: 2428800 622.063 -213.001 -75.9915 -213.001 618.162 -29.0535 -84.5341 -36.1053 -1228.99 GPRESSAVG: 2428800 617.038 -200.653 -76.5315 -207.557 617.58 -26.9894 -92.2267 -38.0921 -1226.95 ENERGY: 2428800 6382.3251 12197.1732 4973.5664 240.3692 -113364.2198 1373.6843 1.9834 0.0000 35209.1240 -52985.9942 308.4804 -88195.1182 -52799.6750 308.5617 -12634.8495 -348.6452 456584.0891 3.7452 2.5574 SMD 2428900 -26.1323 -1.84226 -18.4821 0 0 -29.8023 PRESSURE: 2428900 -11456.5 -293.623 -354.813 -293.623 -10818.5 82.7255 -355.471 79.4911 -13199.1 GPRESSURE: 2428900 1048.02 -16.4375 -146.309 -339.378 1294.01 -16.1953 -220.318 85.1097 -656.38 PRESSAVG: 2428900 579.552 -110.534 -115.791 -110.534 672.176 92.183 -122.504 87.8427 -1236.72 GPRESSAVG: 2428900 577.3 -129.438 -114.878 -107.343 665.69 84.9435 -121.07 91.577 -1239.19 ENERGY: 2428900 6404.6285 12261.2258 4981.5366 256.4637 -113500.7106 1397.6616 0.8846 0.0000 35253.2272 -52945.0826 308.8669 -88198.3097 -52761.8012 309.3196 -11824.7070 561.8836 455842.2709 5.0028 1.2672 SMD 2429000 -25.8738 -1.30555 -18.0535 0 0 -59.6491 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2429000 -11873.9 -567.238 -82.3043 -567.238 -11836.1 -199.183 -58.0583 -207.044 -13230.1 GPRESSURE: 2429000 537.791 -312.248 23.4179 -241.528 508.623 -268.079 213.018 -149.86 -1108.24 PRESSAVG: 2429000 633.384 -134.304 -77.5584 -134.304 592.937 30.2061 -64.8014 25.5737 -1189.8 GPRESSAVG: 2429000 625.132 -137.758 -69.8919 -146.717 596.958 30.5594 -52.8919 24.5152 -1183.47 TIMING: 2429000 CPU: 56508.5, 0.0232587/step Wall: 56508.5, 0.0232587/step, 23.0714 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2429000 6439.3490 12100.2047 4997.3566 253.8798 -113306.5432 1482.1601 0.9176 0.0000 35066.1215 -52966.5539 307.2275 -88032.6753 -52780.4014 308.8242 -12313.3634 -20.6082 457212.6476 12.1745 12.8746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2429000 WRITING COORDINATES TO DCD FILE AT STEP 2429000 WRITING COORDINATES TO RESTART FILE AT STEP 2429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2429000 FINISHED WRITING RESTART VELOCITIES SMD 2429100 -25.7507 -1.15612 -18.1991 0 0 -49.6017 PRESSURE: 2429100 -11561.7 -448.506 239.016 -448.506 -10947.4 -132.348 255.221 -140.559 -12938.9 GPRESSURE: 2429100 699.163 -147.939 123.17 -82.6557 1071.78 -4.16376 341.678 92.4692 -929.93 PRESSAVG: 2429100 567.646 -126 107.163 -126 504.59 6.92487 129.743 -0.0168169 -1157.18 GPRESSAVG: 2429100 572.034 -115.785 96.9027 -124.72 496.318 11.1863 128.586 -6.07735 -1166.48 ENERGY: 2429100 6308.0647 12175.1823 5026.0861 239.3726 -113354.4729 1358.9594 0.8988 0.0000 35204.1396 -53041.7696 308.4368 -88245.9091 -52863.9203 309.1800 -11816.0043 280.3369 456860.5233 -28.3130 -32.7096 SMD 2429200 -25.4762 -1.51608 -18.4099 0 0 -35.0278 PRESSURE: 2429200 -10945.6 -329.893 -432.25 -329.893 -11010 77.7998 -426.681 80.8433 -13255 GPRESSURE: 2429200 932.6 -161.556 -205.575 -44.747 1210.09 166.619 -139.61 140.326 -1012.58 PRESSAVG: 2429200 669.913 -229.756 17.4171 -229.756 616.213 95.2996 30.8895 90.4775 -1294.91 GPRESSAVG: 2429200 670.284 -227.767 14.8014 -225.227 624.283 92.8047 27.5504 95.14 -1298.51 ENERGY: 2429200 6391.5681 12168.6848 5034.1444 248.7775 -113441.8534 1445.2535 1.0237 0.0000 34973.3491 -53179.0522 306.4147 -88152.4013 -52993.8975 307.9712 -11736.8683 376.7044 456355.2515 -2.9281 -1.3128 SMD 2429300 -25.5111 -1.46234 -18.2817 0 0 -43.9995 PRESSURE: 2429300 -11560.6 -353.148 -170.726 -353.148 -11849.2 235.587 -161.552 230.571 -13727.9 GPRESSURE: 2429300 435.847 -265.043 114.041 -148.453 300.363 141.013 -6.62388 91.9819 -1748.38 PRESSAVG: 2429300 749.944 -235.137 -67.635 -235.137 559.678 33.0625 -63.0002 30.6127 -1347.13 GPRESSAVG: 2429300 756.071 -228.69 -60.6713 -246.431 564.944 38.9876 -64.5516 24.1095 -1345.88 ENERGY: 2429300 6407.0141 12170.4232 5009.9885 232.8494 -113326.4461 1262.5054 0.6852 0.0000 35070.9894 -53171.9908 307.2702 -88242.9803 -52980.0288 308.0944 -12379.2448 -337.3910 456551.6548 -12.5025 -8.2898 SMD 2429400 -25.846 -1.07732 -18.1649 0 0 -52.1843 PRESSURE: 2429400 -11375.5 -406.508 -312.849 -406.508 -11143.1 73.2938 -303.785 71.7215 -13220.8 GPRESSURE: 2429400 1107 -367.224 -74.5962 -298.726 874.041 178.086 -119.971 132.281 -770.628 PRESSAVG: 2429400 689.603 -121.878 -9.4712 -121.878 636.113 -66.2932 2.34448 -69.1613 -1303.55 GPRESSAVG: 2429400 692.995 -119.362 -8.15324 -110.071 628.725 -64.1205 12.0423 -68.4442 -1300.29 ENERGY: 2429400 6299.0306 12177.6286 4962.0677 234.4879 -113740.0358 1570.9692 0.7304 0.0000 35282.9075 -53212.2140 309.1269 -88495.1214 -53024.9976 308.1990 -11913.1549 403.4713 455083.1647 7.3896 7.1432 SMD 2429500 -26.0553 -0.917561 -18.5112 0 0 -28.1922 PRESSURE: 2429500 -12040 -94.9076 261.106 -94.9076 -11813.1 117.778 275.522 126.127 -13606.7 GPRESSURE: 2429500 657.576 35.7133 122.742 -94.9907 384.974 -6.34239 212.301 -19.7308 -1205.31 PRESSAVG: 2429500 575.675 -176.124 26.0786 -176.124 554.539 -25.115 36.9735 -22.147 -1222.07 GPRESSAVG: 2429500 571.965 -186.153 17.9888 -179.016 557.9 -20.5923 32.3575 -20.7502 -1221.92 ENERGY: 2429500 6439.3217 12225.6205 5061.0674 236.9960 -113370.2655 1255.8392 2.0304 0.0000 34976.3226 -53173.0677 306.4408 -88149.3903 -52990.7737 307.6087 -12486.6086 -54.2518 455178.2055 -30.6176 -30.6842 SMD 2429600 -26.2126 -1.10362 -18.7073 0 0 -14.6402 PRESSURE: 2429600 -11991.5 -19.1166 173.624 -19.1166 -11545.5 -180.781 182.784 -182.279 -13519.3 GPRESSURE: 2429600 465.658 103.915 135.883 -16.243 433.865 -237.486 137.446 107.514 -1259.55 PRESSAVG: 2429600 546.539 -139.83 31.1396 -139.83 522.7 -17.7804 55.2372 -18.9736 -1117.3 GPRESSAVG: 2429600 536.031 -133.528 39.4143 -137.864 521.47 -30.5856 51.2545 -9.69337 -1122.71 ENERGY: 2429600 6392.1391 12281.5508 5020.7615 246.7378 -113177.2277 1147.1259 1.8103 0.0000 34970.1589 -53116.9433 306.3868 -88087.1022 -52935.3846 308.5619 -12352.1096 -120.0095 455316.1243 -16.0194 -21.7363 SMD 2429700 -26.1303 -1.05447 -19.2209 0 -0 20.9724 PRESSURE: 2429700 -11056.1 -166.9 53.6247 -166.9 -11160.7 -563.076 58.899 -566.939 -12855.3 GPRESSURE: 2429700 1276.38 -183.008 -27.5109 -204.83 994.888 -386.983 -70.1611 -400.332 -634.363 PRESSAVG: 2429700 660.211 -14.0249 -25.6029 -14.0249 495.17 -40.1328 -18.724 -44.86 -1118.44 GPRESSAVG: 2429700 663.166 -18.2269 -16.3364 -15.0124 497.726 -41.6001 -31.7998 -50.7338 -1113.61 ENERGY: 2429700 6313.7573 12179.6734 5023.1523 217.5106 -113548.8238 1318.0358 0.9849 0.0000 35379.8001 -53115.9094 309.9758 -88495.7095 -52929.9244 308.7297 -11690.7224 545.6341 454003.6262 12.3131 15.7609 SMD 2429800 -26.1822 -1.35892 -18.9998 0 -0 5.5452 PRESSURE: 2429800 -12121.7 -78.4621 80.4205 -78.4621 -11909.5 -560.13 85.2323 -558.236 -13476.8 GPRESSURE: 2429800 47.2055 144.411 -27.0386 -67.209 123.123 -310.541 -133.193 -339.705 -1568.94 PRESSAVG: 2429800 685.032 -14.8164 -25.7531 -14.8164 578.992 -1.79717 -16.6629 -2.63688 -1351.32 GPRESSAVG: 2429800 681.898 -21.5112 -40.4221 -13.5788 582.068 2.98645 -6.34978 -1.35192 -1343.04 ENERGY: 2429800 6455.5610 12186.9535 5039.4634 253.7553 -113070.6586 1015.5485 1.1375 0.0000 34942.6648 -53175.5747 306.1459 -88118.2394 -52990.0336 308.0200 -12502.6518 -466.2038 455356.6833 -29.1000 -26.3581 SMD 2429900 -26.1692 -1.67289 -18.1679 0 0 -52.3224 PRESSURE: 2429900 -11424 -266.383 -644.482 -266.383 -11591.5 -323.922 -654.312 -317.033 -13076.9 GPRESSURE: 2429900 744.173 -46.5834 -437.917 -116.608 540.709 -66.0996 -252.433 -262.464 -1096.3 PRESSAVG: 2429900 623.954 -121.218 4.03059 -121.218 612.371 7.91922 1.18232 12.6705 -1170.94 GPRESSAVG: 2429900 632.743 -108.848 8.62037 -112.867 608.585 12.5632 12.4266 8.16691 -1176.25 ENERGY: 2429900 6311.4783 12213.8317 5062.5710 238.8563 -113117.9472 1055.7133 0.7812 0.0000 35171.9159 -53062.7995 308.1545 -88234.7154 -52874.6097 308.4935 -12030.7959 62.8616 456272.9582 21.7964 21.6932 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2430000 -25.7061 -1.94653 -17.9526 0 0 -67.3524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2430000 -11880.6 -307.061 84.2503 -307.061 -12214.8 -223.684 73.9267 -217.937 -13317.8 GPRESSURE: 2430000 358.08 -188.874 49.3301 -234.52 336.398 -199.095 -22.6389 -381.69 -1084.54 PRESSAVG: 2430000 765.924 -146.447 5.95831 -146.447 404.276 -88.9939 -4.04617 -83.1728 -1150.68 GPRESSAVG: 2430000 766.884 -148.069 -0.811447 -160.254 410.971 -95.4248 -5.29453 -81.7734 -1152.16 TIMING: 2430000 CPU: 56531.7, 0.0232198/step Wall: 56531.7, 0.0232198/step, 23.0263 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430000 6407.6098 12326.9983 5007.1767 242.9987 -113113.0691 916.4969 0.4298 0.0000 35140.3384 -53071.0205 307.8778 -88211.3589 -52881.9921 308.3598 -12471.0771 -130.0218 455765.1650 6.5071 8.5662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2430000 WRITING COORDINATES TO DCD FILE AT STEP 2430000 WRITING COORDINATES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART VELOCITIES SMD 2430100 -25.515 -1.81038 -17.4288 0 0 -103.813 PRESSURE: 2430100 -11819.9 -255.951 -62.9831 -255.951 -12362.1 -412.181 -73.7719 -400.823 -13562.7 GPRESSURE: 2430100 651.583 -220.606 -211.67 -38.1714 -35.8225 -220.241 -137.444 -294.658 -1326.97 PRESSAVG: 2430100 623.416 -131.79 -1.58619 -131.79 463.642 -61.3021 -13.5339 -53.679 -1082.82 GPRESSAVG: 2430100 613.819 -134.352 2.84807 -129.542 460.035 -67.2617 -25.6412 -60.7699 -1079.08 ENERGY: 2430100 6442.4025 12216.4689 5028.6971 230.2024 -113216.5279 933.0745 1.3129 0.0000 35371.3821 -52992.9875 309.9021 -88364.3696 -52807.5737 309.5106 -12581.5789 -237.0682 456117.6137 1.4131 -1.7425 SMD 2430200 -25.5783 -2.02436 -17.2285 0 0 -117.805 PRESSURE: 2430200 -11425.5 -271.398 88.036 -271.398 -12042.1 -225.261 79.3932 -217.919 -13230.5 GPRESSURE: 2430200 955.587 -97.2742 241.587 -154.323 372.921 26.7277 53.8873 28.1337 -1258.09 PRESSAVG: 2430200 686.754 46.5951 29.6244 46.5951 503.202 -241.311 18.7241 -231.85 -1174.53 GPRESSAVG: 2430200 688.654 39.1208 35.7839 43.8928 503.068 -235.283 11.4633 -218.21 -1183.7 ENERGY: 2430200 6399.7536 12220.2055 5066.5023 225.0319 -113191.5592 1143.4056 0.8807 0.0000 35128.2149 -53007.5647 307.7716 -88135.7796 -52822.8651 308.2439 -12232.7028 23.4715 455619.0239 5.1437 2.6738 SMD 2430300 -26.0777 -2.40362 -17.095 0 0 -127.149 PRESSURE: 2430300 -11801.9 82.0302 411.541 82.0302 -12556.8 -228.531 403.94 -230.804 -13760.4 GPRESSURE: 2430300 475.377 -50.8879 244.385 -134.661 49.6291 46.3291 168.319 -157.476 -1665.31 PRESSAVG: 2430300 754.416 63.5127 49.8771 63.5127 392.091 -144.177 39.694 -142.388 -1147.79 GPRESSAVG: 2430300 756.462 58.6526 46.9733 63.5357 385.445 -143.084 56.1138 -147.988 -1136.66 ENERGY: 2430300 6337.9630 12235.1796 5012.7647 253.2060 -113244.3284 1039.1450 0.4674 0.0000 35335.2996 -53030.3030 309.5859 -88365.6027 -52843.7501 309.1882 -12706.3795 -380.1013 456306.7992 -0.4276 1.7476 SMD 2430400 -26.5902 -2.51513 -17.4579 0 0 -102.005 PRESSURE: 2430400 -11610.9 117.834 -71.7286 117.834 -11866.1 -329.258 -77.2742 -323.214 -13033.3 GPRESSURE: 2430400 585.082 -181.151 -123.058 -20.2943 604.002 -159.344 46.9771 -338.348 -805.291 PRESSAVG: 2430400 664.781 -64.4956 63.5217 -64.4956 487.149 -196.405 56.9475 -196.404 -1179.22 GPRESSAVG: 2430400 660.41 -55.8002 61.2335 -54.4799 495.349 -195.939 63.4344 -200.56 -1181.86 ENERGY: 2430400 6357.2015 12207.5601 5028.9342 255.8754 -113046.5681 1033.9406 0.7251 0.0000 35159.7719 -53002.5593 308.0481 -88162.3312 -52822.8277 309.6381 -12170.0783 127.9311 455434.1739 -9.0975 -8.7000 SMD 2430500 -26.919 -2.6317 -17.9764 0 0 -66.0483 PRESSURE: 2430500 -10848.8 -254.231 539.544 -254.231 -11100.6 -196.168 537.957 -191.46 -12812.9 GPRESSURE: 2430500 1173.96 -155.293 467.946 -184.472 949.437 -164.787 407.174 35.9675 -853.697 PRESSAVG: 2430500 582.343 -33.0546 139.669 -33.0546 486.472 -55.8226 135.68 -50.7443 -1144.57 GPRESSAVG: 2430500 589.483 -32.1652 135.898 -36.8289 475.088 -63.6646 116.475 -44.7428 -1149.14 ENERGY: 2430500 6307.2478 12177.6699 5085.3808 247.2715 -112935.9571 997.7547 0.6910 0.0000 35148.6042 -52971.3371 307.9502 -88119.9414 -52787.2196 308.4295 -11587.4003 423.2323 456486.9351 -25.2533 -28.1908 SMD 2430600 -26.8761 -2.50007 -18.4691 0 0 -31.8813 PRESSURE: 2430600 -11297.7 216.24 309.283 216.24 -11436 -185.677 298.059 -178.418 -13437.1 GPRESSURE: 2430600 806.203 145.251 192.886 107.711 748.705 -198.642 145.293 -87.6561 -1261.08 PRESSAVG: 2430600 655.766 -33.2717 131.095 -33.2717 517.788 -80.6201 131.93 -74.5565 -1212.22 GPRESSAVG: 2430600 658.856 -35.5751 140.179 -28.425 520.928 -76.1287 139.299 -67.854 -1214.01 ENERGY: 2430600 6288.8141 12189.4430 4993.8430 228.0396 -113299.4614 1148.9706 1.9598 0.0000 35433.8270 -53014.5643 310.4492 -88448.3913 -52826.0597 308.5670 -12056.8997 97.9429 456396.0508 -12.8901 -11.4089 SMD 2430700 -26.2381 -1.91639 -18.4586 0 0 -32.6806 PRESSURE: 2430700 -11772.9 434.456 444.403 434.456 -12021.7 -172.006 430.517 -162.949 -13841 GPRESSURE: 2430700 398.8 370.841 219.753 441.668 276.3 62.075 256.678 -130.206 -1712.33 PRESSAVG: 2430700 704.446 7.60863 164.407 7.60863 593.722 -159.545 150.258 -149.488 -1251.08 GPRESSAVG: 2430700 706.601 23.4477 168.64 -11.3278 591.212 -161.01 149.884 -149.318 -1247.05 ENERGY: 2430700 6279.8830 12222.1514 5078.7695 256.1380 -113355.2525 1142.6680 0.9331 0.0000 35457.0445 -52917.6651 310.6526 -88374.7096 -52723.8479 309.7282 -12545.2126 -345.7429 455810.2216 15.6978 16.9196 SMD 2430800 -25.6539 -1.72354 -18.1755 0 0 -52.4195 PRESSURE: 2430800 -11623.9 -34.3038 361.665 -34.3038 -11815.1 -313.954 354.334 -294.582 -13176.9 GPRESSURE: 2430800 770.066 33.3227 284.524 28.6507 444.506 -155.443 253.505 -146.782 -1154.39 PRESSAVG: 2430800 669.648 59.3973 219.886 59.3973 448.834 -95.416 212.305 -82.0425 -1083.27 GPRESSAVG: 2430800 664.528 52.5852 221.578 65.5351 450.368 -94.5541 207.004 -80.3637 -1078.15 ENERGY: 2430800 6319.6554 12310.7257 5043.4018 239.2044 -113126.8035 954.6980 1.9824 0.0000 35441.5569 -52815.5788 310.5169 -88257.1357 -52631.8090 310.1810 -12205.3108 20.0616 456649.1537 11.7366 12.2484 SMD 2430900 -25.6018 -1.20457 -17.9046 0 0 -71.3114 PRESSURE: 2430900 -11893.9 -339.477 179.126 -339.477 -11804.1 21.2612 166.492 36.9641 -12352.1 GPRESSURE: 2430900 531.384 -117.548 147.62 -198.189 621.53 35.3571 254.345 246.639 -417.431 PRESSAVG: 2430900 616.43 -107.003 136.11 -107.003 395.304 -61.2393 128.023 -46.4812 -1069.13 GPRESSAVG: 2430900 616.274 -115.7 126.809 -94.9878 392.971 -62.4754 121.998 -54.1538 -1072.33 ENERGY: 2430900 6316.9053 12219.3986 4985.7504 239.5021 -112999.7246 1056.8437 3.8964 0.0000 35257.5957 -52919.8324 308.9051 -88177.4281 -52726.4596 309.5994 -12016.7026 245.1609 456937.6816 -19.1331 -21.0285 SMD 2431000 -26.499 -1.36794 -18.0965 0 0 -58.0513 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2431000 -12291.1 -155.391 178.769 -155.391 -12475.2 116.253 182.019 119.937 -13092.2 GPRESSURE: 2431000 -201.748 -66.1363 152.366 -201.553 -79.1445 158.508 194.444 120.871 -1195.69 PRESSAVG: 2431000 616.209 -100.959 164.773 -100.959 368.303 -43.6262 149.962 -30.3333 -860.806 GPRESSAVG: 2431000 610.48 -97.2038 162.664 -112.383 382.324 -47.7925 155.685 -25.7609 -866.055 TIMING: 2431000 CPU: 56555, 0.0233144/step Wall: 56555, 0.0233144/step, 23.1136 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2431000 6389.9836 12290.1745 5062.2745 244.8471 -113136.1173 1093.0541 3.4017 0.0000 35067.9558 -52984.4260 307.2436 -88052.3818 -52797.6501 308.8764 -12619.4967 -492.1955 457737.5654 41.2350 42.2498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2431000 WRITING COORDINATES TO DCD FILE AT STEP 2431000 WRITING COORDINATES TO RESTART FILE AT STEP 2431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2431000 FINISHED WRITING RESTART VELOCITIES SMD 2431100 -26.1209 -1.66436 -18.0419 0 0 -61.9131 PRESSURE: 2431100 -11454 -71.0502 154.332 -71.0502 -11329 -439.107 136.373 -429.508 -13151.9 GPRESSURE: 2431100 635.483 34.7855 106.178 -33.3408 941.978 -217.733 133.622 -200.987 -841.299 PRESSAVG: 2431100 542.609 37.5252 -12.0772 37.5252 488.538 -173.94 -22.9287 -164.725 -1038.36 GPRESSAVG: 2431100 542.162 30.7003 -1.96949 29.2844 479.559 -169.277 -26.7672 -175.752 -1036.12 ENERGY: 2431100 6353.8086 12325.2203 5038.6034 263.3213 -113436.7534 1275.0190 1.7861 0.0000 35188.4929 -52990.5018 308.2997 -88178.9947 -52808.8339 308.5549 -11978.2797 245.3872 457107.9777 -2.4040 -4.7987 SMD 2431200 -25.8602 -1.89923 -18.0034 0 0 -64.6566 PRESSURE: 2431200 -11247.7 -17.7388 -315.177 -17.7388 -11606.8 -327.175 -329.863 -322.347 -12635.4 GPRESSURE: 2431200 846.652 66.1097 -109.423 43.2276 829.129 -223.864 64.5288 -156.834 -598.689 PRESSAVG: 2431200 600.274 18.5753 -73.2024 18.5753 469.94 -122.808 -86.4728 -115.957 -1125.16 GPRESSAVG: 2431200 598.832 26.0069 -85.9349 31.6339 475.888 -121.829 -74.6145 -103.936 -1127.95 ENERGY: 2431200 6331.5523 12172.8996 4961.7713 231.1665 -113295.8151 1173.0378 1.4833 0.0000 35408.4504 -53015.4540 310.2268 -88423.9044 -52831.8664 309.4415 -11829.9649 359.0306 456027.3823 -18.3142 -17.7432 SMD 2431300 -26.1793 -1.66981 -18.3123 0 0 -43.2633 PRESSURE: 2431300 -11371 -74.3615 -22.433 -74.3615 -11805.8 -252.5 -38.8683 -244.411 -13233 GPRESSURE: 2431300 496.893 -306.549 34.003 -174.732 145.379 -195.566 -14.9015 -165.706 -1481.47 PRESSAVG: 2431300 737.207 -61.7994 98.3144 -61.7994 429.215 -19.3062 81.9273 -14.2455 -1149.09 GPRESSAVG: 2431300 737.183 -62.1455 106.285 -63.4228 423.3 -19.8116 75.8242 -27.2284 -1145.41 ENERGY: 2431300 6346.7974 12306.4063 4949.5356 250.8262 -112974.8707 964.9468 1.9456 0.0000 35130.1765 -53024.2364 307.7888 -88154.4128 -52838.7364 308.9179 -12136.5855 -279.7337 456705.7109 5.7770 5.0231 SMD 2431400 -26.3327 -1.2235 -18.5784 0 0 -24.8463 PRESSURE: 2431400 -11413 172.271 31.972 172.271 -10946.9 -425.554 16.5303 -413.718 -12816.2 GPRESSURE: 2431400 401.453 12.9136 -44.619 -27.9327 775.031 -265.482 29.51 -266.298 -897.953 PRESSAVG: 2431400 639.641 14.3685 52.3631 14.3685 521.687 -146.229 35.369 -133.411 -1086.62 GPRESSAVG: 2431400 641.445 2.92751 49.5697 23.3532 523.933 -136.991 32.5897 -132.994 -1081.25 ENERGY: 2431400 6297.8897 12223.7119 4998.9359 266.8933 -113152.9868 1212.0084 1.9725 0.0000 35132.5833 -53018.9919 307.8098 -88151.5752 -52836.6864 308.7335 -11725.3713 92.8435 457376.9806 24.9042 28.0435 SMD 2431500 -26.107 -0.992072 -18.3324 0 0 -42.0074 PRESSURE: 2431500 -10982.2 453.815 98.3726 453.815 -11374.3 -398.956 83.5088 -378.571 -13112.4 GPRESSURE: 2431500 938.747 166.449 -45.7862 246.963 995.694 -305.675 -59.8434 -275.341 -1062.44 PRESSAVG: 2431500 630.737 21.0086 98.864 21.0086 527.213 -150.36 90.463 -136.618 -1223.56 GPRESSAVG: 2431500 633.064 22.931 103.197 19.1071 533.594 -155.242 96.2061 -135.428 -1220.85 ENERGY: 2431500 6388.5728 12234.7203 5030.2345 250.4403 -113520.5232 1484.3113 2.1751 0.0000 35061.6690 -53068.4000 307.1885 -88130.0690 -52883.5222 308.9413 -11822.9837 290.6668 456855.5957 -21.8712 -18.0646 SMD 2431600 -25.8136 -0.911415 -18.1051 0 0 -57.8681 PRESSURE: 2431600 -11714.3 223.194 139.097 223.194 -11737.4 -247.895 142.858 -228.238 -12999.9 GPRESSURE: 2431600 591.358 307.496 45.584 204.851 577.852 -74.9637 -13.1191 -59.2773 -1205.09 PRESSAVG: 2431600 513.945 98.5475 93.2269 98.5475 544.701 -148.496 87.265 -128.607 -1019.55 GPRESSAVG: 2431600 520.692 106.426 85.053 92.5837 531.606 -154.597 82.8388 -120.876 -1026.7 ENERGY: 2431600 6387.3210 12181.0870 5072.8903 248.4488 -113289.9926 1252.4997 1.9795 0.0000 35115.8451 -53029.9212 307.6632 -88145.7663 -52845.1093 308.5500 -12150.5341 -11.9610 457449.8898 13.0327 8.5340 SMD 2431700 -25.8863 -0.942808 -18.3827 0 0 -38.6535 PRESSURE: 2431700 -11211.3 -325.564 30.2432 -325.564 -11631.9 -3.60027 31.0879 -1.88035 -13579.5 GPRESSURE: 2431700 756.623 -6.36582 -99.1945 -266.693 610.512 50.7726 132.159 -48.075 -1342.8 PRESSAVG: 2431700 597.318 12.2261 52.4083 12.2261 477.4 -156.818 54.4242 -148.761 -1136.66 GPRESSAVG: 2431700 594.163 14.7931 58.6924 11.0658 484.684 -155.926 56.4629 -154.226 -1132.84 ENERGY: 2431700 6368.1381 12109.5934 5053.8220 243.3145 -113590.5082 1421.2001 0.5997 0.0000 35286.1339 -53107.7064 309.1552 -88393.8403 -52922.9137 308.7464 -12140.8895 8.1111 456964.3699 -20.6478 -17.9975 SMD 2431800 -26.1042 -1.60593 -18.9292 0 0 -0.749884 PRESSURE: 2431800 -11942.7 137.109 184.635 137.109 -11756.5 -157.298 182.26 -161.041 -13566.5 GPRESSURE: 2431800 450.432 253.199 98.9125 5.12749 406.017 -12.5809 13.426 -149.48 -1355.8 PRESSAVG: 2431800 667.606 -21.904 76.2713 -21.904 463.088 -82.1758 71.0047 -82.3124 -1095.51 GPRESSAVG: 2431800 670.191 -17.9233 71.1728 -23.1853 466.264 -82.1872 76.4463 -88.6382 -1099.16 ENERGY: 2431800 6273.2505 12163.7192 5063.1487 239.1735 -113367.1616 1090.5188 0.2330 0.0000 35412.7561 -53124.3618 310.2645 -88537.1179 -52934.7042 308.4491 -12421.9386 -166.4506 456766.6563 11.7295 12.4312 SMD 2431900 -25.9708 -1.84019 -18.5919 0 0 -24.2536 PRESSURE: 2431900 -11932.2 -182.847 329.088 -182.847 -11294.3 -105.08 327.805 -109.904 -13136.7 GPRESSURE: 2431900 726.182 2.96312 132.358 -50.7563 723.913 -8.2266 -8.65867 -219.333 -913.034 PRESSAVG: 2431900 603.174 79.0406 175.598 79.0406 511.738 -133.318 172.825 -140.459 -1151.96 GPRESSAVG: 2431900 605.246 74.8883 177.98 73.206 503.494 -134 159.988 -129.669 -1153.19 ENERGY: 2431900 6291.3354 12211.2521 5096.6505 243.6426 -113638.0746 1385.0478 0.8199 0.0000 35300.4916 -53108.8347 309.2810 -88409.3263 -52917.1284 308.1838 -12121.0909 179.0202 455848.0107 -12.3496 -14.8183 SMD 2432000 -25.8814 -2.07123 -18.3389 0 0 -41.9048 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2432000 -11758.4 55.1763 301.84 55.1763 -11283 66.8622 294.48 65.2804 -13101 GPRESSURE: 2432000 975.534 55.15 238.687 60.5564 782.463 27.2 89.1362 -86.53 -1044.5 PRESSAVG: 2432000 594.987 81.1672 84.9319 81.1672 542.708 -37.2967 82.8118 -41.4785 -1128.85 GPRESSAVG: 2432000 592.466 75.8887 80.3606 88.6595 539.464 -39.0569 92.7117 -55.49 -1123.23 TIMING: 2432000 CPU: 56578.4, 0.0233484/step Wall: 56578.4, 0.0233484/step, 23.1409 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2432000 6377.2289 12189.0999 5017.1226 237.0290 -113257.5952 1350.8808 0.9965 0.0000 34943.0931 -53142.1443 306.1496 -88085.2374 -52963.1023 307.8004 -12047.4486 237.8330 457309.1033 2.9497 2.8990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2432000 WRITING COORDINATES TO DCD FILE AT STEP 2432000 WRITING COORDINATES TO RESTART FILE AT STEP 2432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2432000 FINISHED WRITING RESTART VELOCITIES SMD 2432100 -25.9156 -2.09063 -18.2535 0 0 -47.9072 PRESSURE: 2432100 -11873 -7.21525 -152.35 -7.21525 -11466.1 -169.909 -163.68 -168.479 -13722.9 GPRESSURE: 2432100 559.798 0.199894 -112.708 -86.0994 654.778 -118.911 -50.399 -119.132 -1299.08 PRESSAVG: 2432100 620.701 21.6695 -19.9106 21.6695 639.835 -25.8324 -28.0734 -24.5186 -1272.54 GPRESSAVG: 2432100 617.976 23.2748 -17.7828 25.1252 647.341 -16.5775 -31.0323 -19.4575 -1278.36 ENERGY: 2432100 6320.6243 12299.7351 5033.2440 268.4966 -113464.6621 1410.1898 1.3441 0.0000 35012.6509 -53118.3774 306.7591 -88131.0283 -52933.9250 308.6535 -12354.0104 -28.1692 456572.2017 -4.0015 -4.3485 SMD 2432200 -25.9076 -2.42987 -18.0373 0 0 -62.9977 PRESSURE: 2432200 -11349.8 -149.762 -260.716 -149.762 -10867 316.768 -274.533 322.179 -13279.2 GPRESSURE: 2432200 796.531 -197.416 -112.805 -172.327 743.86 216.103 -194.312 176.134 -1171.85 PRESSAVG: 2432200 647.29 59.0706 27.3725 59.0706 568.746 67.3534 15.117 71.0724 -1176.99 GPRESSAVG: 2432200 644.257 55.8554 30.7534 61.8857 557.685 59.0701 18.0798 77.8505 -1178.81 ENERGY: 2432200 6309.6350 12162.3124 5005.8742 256.9784 -113421.0715 1336.8606 1.9856 0.0000 35215.9373 -53131.4881 308.5401 -88347.4254 -52951.2313 308.0930 -11832.0109 122.8461 456049.7111 13.0162 7.7100 LDB: ============= START OF LOAD BALANCING ============== 56627.5 LDB: ============== END OF LOAD BALANCING =============== 56627.5 SMD 2432300 -25.5299 -2.42617 -17.9695 0 0 -67.7779 PRESSURE: 2432300 -11304 -113.45 -31.2892 -113.45 -11552.5 317.883 -46.6342 332.188 -13128.4 GPRESSURE: 2432300 693.914 -39.0405 -53.8514 -86.5988 703.432 -40.6423 92.132 9.01806 -1036.73 PRESSAVG: 2432300 682.206 -75.6745 12.708 -75.6745 552.418 66.4866 -0.555722 77.6398 -1255.4 GPRESSAVG: 2432300 680.881 -74.754 17.8213 -82.2115 565.773 69.9041 -6.69315 60.5574 -1252.18 ENERGY: 2432300 6423.3492 12238.1100 5018.5728 245.5522 -113573.7220 1370.7840 1.0633 0.0000 35090.3008 -53185.9897 307.4394 -88276.2905 -53010.8740 308.2703 -11994.9485 120.2072 455399.6348 -6.9241 -1.8423 LDB: ============= START OF LOAD BALANCING ============== 56629.8 LDB: TIME 56629.8 LOAD: AVG 1.544 MAX 1.57393 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2607 LDB: TIME 56629.8 LOAD: AVG 1.544 MAX 1.57393 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2607 LDB: ============== END OF LOAD BALANCING =============== 56629.8 SMD 2432400 -25.4154 -2.00903 -18.006 0 0 -65.3094 PRESSURE: 2432400 -11445.1 -177.494 191.501 -177.494 -11499.2 -1.72559 176.253 10.0892 -13462.5 GPRESSURE: 2432400 632.634 -180.411 124.19 -83.9427 618.416 20.2988 121.061 124.922 -1322.93 PRESSAVG: 2432400 631.19 -6.24469 -1.82355 -6.24469 678.506 70.8583 -10.9388 83.7888 -1368.72 GPRESSAVG: 2432400 630.984 -4.86232 -15.6677 -3.91466 675.555 63.4584 1.75709 102.013 -1369.05 ENERGY: 2432400 6439.9976 12165.9605 5054.0816 229.0655 -113632.2918 1318.9964 0.8111 0.0000 35196.4397 -53226.9394 308.3693 -88423.3790 -53042.4384 308.3528 -12135.5807 -23.9595 454935.8040 -19.6756 -20.8382 SMD 2432500 -25.8943 -1.70928 -18.3784 0 0 -39.5025 PRESSURE: 2432500 -11492.9 31.4675 -227.339 31.4675 -11771.7 -285.54 -231.275 -270.507 -13465.1 GPRESSURE: 2432500 599.634 -53.9387 -180.84 -6.63841 522.962 -13.4812 -209.717 -67.4627 -1409.32 PRESSAVG: 2432500 741.455 73.6556 32.6294 73.6556 582.191 -25.9755 25.4221 -14.1481 -1350.65 GPRESSAVG: 2432500 759.842 78.2196 40.9896 61.0405 585.443 -17.3473 14.5402 -18.2661 -1356.86 ENERGY: 2432500 6322.9874 12115.8285 5031.6604 248.3919 -113188.0723 994.5628 1.0780 0.0000 35191.0178 -53282.5455 308.3218 -88473.5632 -53092.7211 308.5122 -12243.2281 -95.5747 455295.6235 -9.0013 -3.8574 SMD 2432600 -26.4701 -1.40483 -18.292 0 0 -45.5761 PRESSURE: 2432600 -11660.2 297.62 -16.4377 297.62 -12256.3 -389.619 -26.8175 -376.502 -14125.8 GPRESSURE: 2432600 699.898 0.628259 35.0227 140.889 128.981 -196.287 -81.0487 -299.633 -2057.31 PRESSAVG: 2432600 796.255 37.5129 -34.3557 37.5129 663.737 -74.0288 -41.0795 -58.6691 -1400.06 GPRESSAVG: 2432600 788.721 40.9001 -35.7366 39.9111 661.25 -79.4662 -46.3642 -58.885 -1390.78 ENERGY: 2432600 6378.3996 12317.9635 5021.6708 242.1026 -113174.3607 925.2684 1.1918 0.0000 35021.2911 -53266.4730 306.8348 -88287.7641 -53085.1178 308.1601 -12680.7620 -409.4758 455793.5697 19.9761 19.7290 SMD 2432700 -26.3874 -1.06274 -18.6364 0 0 -21.7177 PRESSURE: 2432700 -11548.4 385.918 -280.909 385.918 -11489.9 -152.158 -278.03 -146.724 -13720.5 GPRESSURE: 2432700 879.934 188.361 -198.152 244.018 614.375 19.934 -159.211 18.8854 -1565.46 PRESSAVG: 2432700 857.472 75.6966 -165.962 75.6966 658.156 -150.828 -169.265 -137.625 -1426.79 GPRESSAVG: 2432700 853.735 78.4156 -167.109 81.5504 654.008 -151.321 -159.147 -137.017 -1425.33 ENERGY: 2432700 6422.7951 12268.1111 5028.5698 252.4223 -113734.3599 1282.1433 2.0063 0.0000 35179.4855 -53298.8265 308.2208 -88478.3120 -53116.5632 308.7227 -12252.9333 -23.7184 454851.4875 29.6112 27.4719 SMD 2432800 -26.0143 -1.37174 -18.5381 0 0 -28.6168 PRESSURE: 2432800 -11372 181.955 344.26 181.955 -11306.6 120.938 343.437 129.761 -13785.3 GPRESSURE: 2432800 940.604 22.8466 159.568 166.78 644.11 98.9061 255.722 146.451 -1524.16 PRESSAVG: 2432800 789.609 36.566 -58.7582 36.566 643.152 42.3487 -59.2686 51.2421 -1478.67 GPRESSAVG: 2432800 791.271 33.3855 -54.173 38.9027 639.723 55.264 -59.3757 37.4688 -1478.59 ENERGY: 2432800 6381.7735 12188.7613 5069.5871 247.1994 -113374.2127 1081.6730 1.8657 0.0000 35102.6884 -53300.6642 307.5479 -88403.3527 -53118.3669 307.8131 -12154.6500 20.1835 456554.6398 -15.3022 -15.8663 SMD 2432900 -25.8016 -1.31363 -18.4847 0 0 -32.3946 PRESSURE: 2432900 -11529.7 6.67944 55.3666 6.67944 -10906.1 98.1766 46.6442 93.1568 -14037.4 GPRESSURE: 2432900 613.545 -209.594 100.916 61.9342 502.099 70.4457 260.161 -32.205 -1859.9 PRESSAVG: 2432900 844.662 34.0937 -40.8151 34.0937 602.514 -46.7277 -46.2594 -46.203 -1422 GPRESSAVG: 2432900 839.72 27.9521 -40.3472 34.9129 608.543 -49.3939 -45.5582 -33.9849 -1421.06 ENERGY: 2432900 6341.8915 12261.4062 4970.3669 237.3335 -113277.0417 1054.6290 0.9878 0.0000 35042.3209 -53368.1059 307.0190 -88410.4268 -53187.1265 308.2850 -12157.7499 -248.0860 456024.6290 8.3933 9.0688 SMD 2433000 -26.224 -1.1902 -18.6346 0 0 -22.0539 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2433000 -11347.8 -499.795 -61.6939 -499.795 -11120.6 -158.245 -68.0262 -163.242 -13662.5 GPRESSURE: 2433000 1100.43 -188.217 170.46 -219.291 877.068 -81.358 209.636 -59.9843 -1434.3 PRESSAVG: 2433000 664.881 3.13351 -27.3541 3.13351 672.853 20.1617 -35.051 15.8144 -1319.78 GPRESSAVG: 2433000 667.398 6.96887 -36.6726 5.54532 670.94 13.5095 -28.2295 10.2273 -1306.66 TIMING: 2433000 CPU: 56601.7, 0.0233567/step Wall: 56601.7, 0.0233567/step, 23.1426 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2433000 6385.2458 12271.6311 4982.4910 237.5516 -113672.5988 1350.9790 0.4690 0.0000 35186.6060 -53257.6253 308.2832 -88444.2313 -53080.5311 309.0783 -12043.6346 181.0659 455087.9019 5.9830 10.5609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2433000 WRITING COORDINATES TO DCD FILE AT STEP 2433000 WRITING COORDINATES TO RESTART FILE AT STEP 2433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2433000 FINISHED WRITING RESTART VELOCITIES SMD 2433100 -26.2602 -0.981796 -18.6919 0 0 -18.143 PRESSURE: 2433100 -11959.6 -287.172 -423.587 -287.172 -11966.6 -142.671 -416.398 -144.681 -13894.8 GPRESSURE: 2433100 335.205 -30.1777 -409.863 -201.432 312.402 -60.135 -65.1598 -56.5657 -1723.29 PRESSAVG: 2433100 700.158 23.6585 -51.4116 23.6585 508.893 51.6516 -48.2694 43.1964 -1230.02 GPRESSAVG: 2433100 700.282 25.4103 -48.6938 21.3669 515.847 47.3072 -47.1904 46.178 -1245.99 ENERGY: 2433100 6386.4121 12194.2850 4974.2119 242.1880 -113262.0283 1096.0898 0.3015 0.0000 35122.1987 -53246.3413 307.7189 -88368.5400 -53059.4958 308.8261 -12607.0251 -358.5605 456598.3945 -6.9896 -9.9522 SMD 2433200 -26.3176 -1.09477 -18.4471 0 0 -35.2222 PRESSURE: 2433200 -11189.9 257.662 -98.268 257.662 -11824.9 346.456 -97.0572 344.588 -13782.1 GPRESSURE: 2433200 1106.6 471.412 -42.5987 293.885 392.35 298.738 113.942 283.346 -1416.35 PRESSAVG: 2433200 685.492 82.7776 -27.0627 82.7776 601.482 27.3561 -13.6987 19.5421 -1284.36 GPRESSAVG: 2433200 690.57 79.9517 -21.9344 74.5549 596.228 31.3191 -15.6142 28.9681 -1282.81 ENERGY: 2433200 6333.3570 12210.3099 5002.9155 252.5946 -113843.6618 1467.6127 0.8371 0.0000 35378.3770 -53197.6580 309.9633 -88576.0350 -53006.2867 308.5588 -12265.6029 27.5347 456160.0140 0.8708 1.3278 SMD 2433300 -26.2028 -1.32444 -18.32 0 0 -44.121 PRESSURE: 2433300 -11231.5 69.2249 -83.6156 69.2249 -12073.2 50.3469 -88.1717 57.4334 -14050.5 GPRESSURE: 2433300 970.579 251.039 11.699 234.365 368.617 -30.2847 -134.448 119.238 -1492.8 PRESSAVG: 2433300 779.1 41.8457 -4.10296 41.8457 606.196 43.6358 -4.6848 45.2137 -1392.52 GPRESSAVG: 2433300 775.725 38.9355 -8.6141 49.8126 603.19 42.4542 -5.76372 37.3353 -1385.98 ENERGY: 2433300 6446.3799 12176.3103 5000.6717 239.2441 -113591.4840 1339.6977 1.5954 0.0000 35128.3622 -53259.2226 307.7729 -88387.5849 -53077.2829 308.6695 -12451.7204 -51.2005 456518.5480 -2.4066 -2.3552 SMD 2433400 -26.0385 -1.19244 -18.7283 0 0 -15.8203 PRESSURE: 2433400 -11604.2 236.059 -378.738 236.059 -11738.7 519.871 -389.568 527.674 -13587.4 GPRESSURE: 2433400 721.447 62.8464 136.403 83.2454 398.411 540.019 -90.809 267.584 -1368.51 PRESSAVG: 2433400 687.334 35.9142 -65.5319 35.9142 564.274 119.032 -71.992 127.952 -1305.98 GPRESSAVG: 2433400 682.585 34.8491 -62.922 28.5866 566.127 118.526 -85.2513 130.418 -1307.71 ENERGY: 2433400 6302.4347 12204.1570 5056.8940 244.9977 -113479.6549 1294.0492 1.1446 0.0000 35176.5818 -53199.3958 308.1953 -88375.9776 -53012.0129 307.9463 -12310.1301 -82.8831 456691.4557 -18.1251 -19.6665 SMD 2433500 -26.2576 -1.11501 -19.1617 0 -0 14.2198 PRESSURE: 2433500 -11671.4 361.452 -6.45661 361.452 -11679.4 319.26 -25.603 327.77 -12879.2 GPRESSURE: 2433500 863.132 138.327 173.137 245.176 868.335 263.293 122.639 220.394 -712.683 PRESSAVG: 2433500 727.535 3.91711 -68.3251 3.91711 635.953 164.892 -82.801 175.645 -1245.58 GPRESSAVG: 2433500 729.679 4.45894 -74.1954 9.60169 633.144 161.517 -76.848 171.096 -1248.04 ENERGY: 2433500 6401.0197 12213.9366 5089.5446 232.9507 -113702.8721 1429.8677 1.7472 0.0000 35107.2972 -53226.5082 307.5883 -88333.8054 -53042.3486 308.2934 -12076.6515 339.5947 455516.2599 39.3038 38.2598 SMD 2433600 -26.467 -1.51658 -19.0881 0 -0 9.03925 PRESSURE: 2433600 -11545.6 454.375 246.243 454.375 -11312.4 -51.0118 232.169 -45.3865 -13620.7 GPRESSURE: 2433600 753.155 176.787 145.639 88.6172 744.782 -45.3475 232.816 122.202 -1351.28 PRESSAVG: 2433600 667.407 58.0961 -45.1499 58.0961 622.156 83.6495 -53.7883 86.8032 -1308.69 GPRESSAVG: 2433600 670.646 57.2293 -37.9618 55.7318 621.484 97.7832 -56.159 79.0582 -1313.45 ENERGY: 2433600 6319.2261 12244.5786 5031.7845 258.4545 -113669.8895 1345.1475 2.0459 0.0000 35220.3306 -53248.3217 308.5786 -88468.6524 -53060.4578 308.2254 -12159.5936 48.8844 455799.3852 -6.3742 -7.1065 SMD 2433700 -26.5594 -1.71659 -18.7554 0 0 -14.1429 PRESSURE: 2433700 -10925.3 167.86 204.352 167.86 -11403.7 -166.785 205.114 -165.296 -12986.6 GPRESSURE: 2433700 1196.13 -128.706 141.978 -29.2865 734.278 -30.6831 271.093 -3.8966 -794.07 PRESSAVG: 2433700 777.727 -26.777 1.85487 -26.777 485.097 53.8958 -3.94423 55.3008 -1258.34 GPRESSAVG: 2433700 771.167 -20.6781 2.59802 -27.88 493.119 43.935 0.473907 67.4763 -1255.79 ENERGY: 2433700 6275.7967 12133.1342 5022.7867 248.5848 -113546.8756 1393.6742 0.9875 0.0000 35160.7237 -53311.1878 308.0564 -88471.9116 -53123.6054 308.4688 -11771.8684 378.7782 455501.8339 1.4951 2.8321 SMD 2433800 -26.3367 -1.3428 -18.7761 0 0 -12.7758 PRESSURE: 2433800 -11221.8 227.424 -196.028 227.424 -11883.6 16.7356 -190.42 21.3899 -13891.2 GPRESSURE: 2433800 841.419 104.489 -280.061 127.037 109.521 -4.649 -234.674 -19.8599 -1619.29 PRESSAVG: 2433800 797.579 101.911 -46.3133 101.911 507.291 -50.4468 -44.201 -47.3153 -1255.5 GPRESSAVG: 2433800 802.351 100.053 -49.8609 106.291 506.738 -38.3675 -43.4351 -55.9051 -1262.32 ENERGY: 2433800 6347.1222 12130.2023 5063.8566 239.2192 -113431.8502 1072.1866 2.4959 0.0000 35249.5154 -53327.2520 308.8343 -88576.7674 -53137.5141 308.4864 -12332.2048 -222.7851 456249.3917 16.4553 15.5894 SMD 2433900 -25.8854 -0.771267 -18.4845 0 0 -33.1043 PRESSURE: 2433900 -11073.7 -68.9885 337.956 -68.9885 -11787.8 -103.656 340.21 -94.6509 -13404.5 GPRESSURE: 2433900 927.804 197.512 101.921 75.5309 507.765 -110.156 88.3519 221.54 -1134.98 PRESSAVG: 2433900 784.321 -71.0116 -1.21437 -71.0116 437.651 11.4133 5.20936 18.7242 -1275.76 GPRESSAVG: 2433900 788.358 -69.2235 -3.84176 -67.2534 439.554 8.17522 4.39761 15.7842 -1279.47 ENERGY: 2433900 6347.9142 12318.3368 5035.3299 245.7282 -113638.3479 1147.2449 2.1474 0.0000 35311.4543 -53230.1922 309.3770 -88541.6465 -53040.2447 308.8988 -12088.6828 100.1967 454818.4833 -17.9285 -17.1871 SMD 2434000 -26.2702 -0.930023 -18.4563 0 0 -35.1343 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2434000 -11427.6 -102.751 102.12 -102.751 -11981.5 -259.612 105.861 -257.912 -13311.8 GPRESSURE: 2434000 642.948 -92.7997 15.2005 7.92232 545.126 -175.769 -73.5289 36.8316 -1248.42 PRESSAVG: 2434000 708.439 -37.6769 10.9166 -37.6769 510.777 -16.3395 10.2212 -5.96941 -1229.23 GPRESSAVG: 2434000 701.416 -40.5175 15.7271 -33.4198 507.958 -28.9923 8.3236 19.6177 -1222.35 TIMING: 2434000 CPU: 56625.2, 0.0235192/step Wall: 56625.2, 0.0235192/step, 23.2971 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2434000 6358.8762 12261.0813 5004.5303 253.9967 -113401.7938 996.1169 1.5896 0.0000 35213.7046 -53311.8983 308.5206 -88525.6030 -53127.0226 308.3739 -12240.2686 -20.1162 454617.4132 -3.3376 -4.3246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2434000 WRITING COORDINATES TO DCD FILE AT STEP 2434000 WRITING COORDINATES TO RESTART FILE AT STEP 2434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2434000 FINISHED WRITING RESTART VELOCITIES SMD 2434100 -26.1949 -1.04227 -18.4646 0 0 -34.6275 PRESSURE: 2434100 -11666.6 -199.303 -365.769 -199.303 -11887.2 -142.22 -373.605 -134.578 -13382.6 GPRESSURE: 2434100 556.06 -9.53096 -408.813 -133.335 612.699 -173.228 -409.992 -126.949 -1427.55 PRESSAVG: 2434100 768.769 -108.411 -92.21 -108.411 623.25 -19.1094 -99.9533 -12.6561 -1340.92 GPRESSAVG: 2434100 775.944 -102.125 -88.8572 -119.615 617.226 -19.1177 -91.9206 -29.1091 -1343.78 ENERGY: 2434100 6374.6522 12210.6124 5066.0361 245.1126 -113462.2481 1211.5232 0.5023 0.0000 35060.2118 -53293.5974 307.1758 -88353.8092 -53105.9277 308.7801 -12312.1283 -86.2628 454090.5165 17.0341 16.4631 SMD 2434200 -26.2496 -1.14793 -18.592 0 0 -25.8435 PRESSURE: 2434200 -11179.5 -533.9 272 -533.9 -11773.7 172.827 267.143 181.036 -13092.2 GPRESSURE: 2434200 941.398 -173.002 -6.47045 -353.722 553.19 175.811 3.81889 104.665 -927.808 PRESSAVG: 2434200 733.842 -156.362 16.1893 -156.362 496.915 43.2734 9.4234 52.2002 -1242.57 GPRESSAVG: 2434200 724.608 -153.152 15.9871 -150.151 502.346 48.7964 -1.45039 54.2485 -1235.99 ENERGY: 2434200 6450.5966 12206.8272 5031.7536 242.7871 -113421.4134 1087.1478 0.2118 0.0000 35096.9264 -53305.1629 307.4974 -88402.0893 -53119.5917 308.0000 -12015.1430 188.9265 454044.1057 -3.9380 -3.0131 SMD 2434300 -26.1816 -1.32462 -18.7171 0 0 -17.2252 PRESSURE: 2434300 -11361.5 -704.392 542.907 -704.392 -11894.5 255.739 538.565 258.621 -12702.6 GPRESSURE: 2434300 1225.12 -394.513 515.678 -400.456 196.537 34.1261 170.973 230.897 -793.347 PRESSAVG: 2434300 774.423 -171.291 19.425 -171.291 382.822 54.9694 15.2652 62.6319 -1187.76 GPRESSAVG: 2434300 777.357 -180.159 21.0981 -179.5 389.147 59.7483 20.3292 58.7211 -1188.48 ENERGY: 2434300 6429.7063 12260.3168 5044.2014 232.8982 -113617.3572 1214.5499 0.2290 0.0000 35218.0301 -53217.4255 308.5585 -88435.4557 -53037.5108 308.6039 -11986.1780 209.4364 454436.7670 -10.1727 -7.3248 SMD 2434400 -26.1817 -1.08404 -18.335 0 0 -43.8441 PRESSURE: 2434400 -11704.2 -553.745 201.154 -553.745 -11854 110.184 187.999 108.39 -13196.1 GPRESSURE: 2434400 496.499 -163.494 236.234 -380.869 519.49 -75.8919 130.754 -53.0815 -1189.98 PRESSAVG: 2434400 817.878 -116.053 113.284 -116.053 479.89 26.5167 105.645 25.7093 -1257.03 GPRESSAVG: 2434400 819.332 -112.181 109.673 -108.464 475.902 26.4664 116.378 20.408 -1255.36 ENERGY: 2434400 6376.5503 12240.0265 5070.1785 265.3609 -113515.4761 1161.8368 1.6718 0.0000 35097.0180 -53302.8332 307.4982 -88399.8512 -53113.4916 307.9887 -12251.4477 -57.9958 454805.6736 13.5784 13.2931 SMD 2434500 -26.3068 -0.963901 -18.0409 0 0 -64.3414 PRESSURE: 2434500 -10661.8 -143.877 151.145 -143.877 -12020.6 -166.713 130.932 -171.23 -13344.3 GPRESSURE: 2434500 1286.64 -6.66359 -32.8377 21.8475 688.564 -256.513 -87.9655 59.1242 -980.355 PRESSAVG: 2434500 764.443 -120.674 58.4212 -120.674 372.968 25.8619 38.7612 22.9233 -1190.18 GPRESSAVG: 2434500 752.478 -128.547 56.2177 -112.926 376.731 32.3778 24.4386 27.6541 -1187.33 ENERGY: 2434500 6427.5465 12200.7825 5057.6278 252.8818 -113530.8471 1277.0184 1.6379 0.0000 35066.8968 -53246.4554 307.2343 -88313.3522 -53063.6893 308.2789 -12008.8710 331.6153 455067.4580 -17.5906 -19.3744 SMD 2434600 -26.0116 -0.853789 -18.1702 0 0 -55.4323 PRESSURE: 2434600 -11017.8 -209.064 118.694 -209.064 -11469 23.1265 107.252 19.6996 -13266.5 GPRESSURE: 2434600 1095.17 -23.7653 -19.1727 59.1791 546.268 -9.62072 146.279 -13.7676 -874.044 PRESSAVG: 2434600 758.558 -27.6798 -8.22475 -27.6798 420.411 13.0862 -19.7172 3.26158 -1214.71 GPRESSAVG: 2434600 767.253 -23.377 -8.09659 -42.6937 423.607 3.08135 -21.9196 8.64366 -1217.98 ENERGY: 2434600 6440.1655 12112.5509 5097.7980 247.2848 -113439.3759 1320.6262 0.6951 0.0000 34973.7416 -53246.5137 306.4182 -88220.2553 -53063.9688 307.7769 -11917.7696 255.7994 455672.6384 -11.9127 -9.0394 SMD 2434700 -26.0628 -0.925618 -18.8957 0 0 -5.0949 PRESSURE: 2434700 -11382.6 -272.89 123.838 -272.89 -11541.6 -103.115 114.428 -94.668 -13184 GPRESSURE: 2434700 726.543 -214.694 115.072 -246.618 761.168 216.779 5.05664 95.9487 -1027.46 PRESSAVG: 2434700 834.792 -45.8871 -1.43226 -45.8871 356.297 45.8466 -11.9956 48.9555 -1237.27 GPRESSAVG: 2434700 830.55 -56.7969 -3.65593 -46.7599 359.178 46.3765 0.769027 45.7688 -1240.18 ENERGY: 2434700 6397.0203 12253.3272 5062.0668 248.9102 -113692.8589 1347.0193 0.5901 0.0000 35250.2703 -53133.6546 308.8409 -88383.9249 -52948.8449 307.7008 -12036.0326 153.4154 455324.4422 -15.3934 -16.8168 SMD 2434800 -26.1139 -1.08665 -18.9257 0 0 -3.07976 PRESSURE: 2434800 -11564.2 170.427 328.041 170.427 -11711.8 -227.296 310.291 -213.018 -13529.8 GPRESSURE: 2434800 1019.82 88.8373 103.506 180.824 699.65 -152.869 189.799 25.0063 -1073.28 PRESSAVG: 2434800 864.509 -97.1444 86.3303 -97.1444 374.964 6.33576 72.5765 20.6966 -1226.35 GPRESSAVG: 2434800 865.315 -91.9111 94.7084 -88.9372 373.722 -0.424003 61.9561 18.9724 -1217.77 ENERGY: 2434800 6426.0314 12134.6760 5083.0121 241.1256 -113672.7962 1393.3366 2.0070 0.0000 35247.6961 -53144.9113 308.8184 -88392.6074 -52959.9620 309.4757 -12268.6043 215.3983 455334.9067 4.3743 7.0890 SMD 2434900 -25.9701 -0.857679 -18.5514 0 0 -29.1533 PRESSURE: 2434900 -11329 -2.61727 113.652 -2.61727 -12136.5 -140.022 90.1072 -139.214 -13354.9 GPRESSURE: 2434900 870.143 -115.477 -51.9645 90.7341 229.052 121.927 44.8276 11.6973 -1151.62 PRESSAVG: 2434900 857.701 -97.2857 104.019 -97.2857 484.526 -91.2734 82.217 -82.1203 -1279.65 GPRESSAVG: 2434900 864.045 -95.6606 102.923 -98.0553 481.395 -82.7248 84.2409 -80.5705 -1280.63 ENERGY: 2434900 6402.6059 12327.8188 5012.0977 244.1686 -113641.4897 1331.4832 2.3166 0.0000 35255.4527 -53065.5463 308.8864 -88320.9991 -52875.6018 309.1226 -12273.4495 -17.4751 455066.9953 20.8577 21.6049 SMD 2435000 -26.2967 -0.616007 -18.6083 0 0 -25.2703 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2435000 -11032.7 -20.5198 -373.574 -20.5198 -11863.5 -431.102 -386.082 -457.635 -13138.8 GPRESSURE: 2435000 982.304 -163.863 -212.871 51.979 589.537 -146.728 -105.774 -339.454 -1062.72 PRESSAVG: 2435000 718.891 -74.0614 26.2081 -74.0614 555.753 -155.938 1.3907 -161.776 -1266.58 GPRESSAVG: 2435000 710.892 -57.8176 17.8504 -76.7498 559.456 -166.627 12.2942 -163.516 -1277.07 TIMING: 2435000 CPU: 56648.4, 0.0232133/step Wall: 56648.4, 0.0232133/step, 22.9876 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2435000 6483.8340 12084.7040 5045.7155 251.0936 -113208.4239 1060.1978 3.6827 0.0000 35199.8074 -53079.3889 308.3988 -88279.1962 -52904.3717 309.4355 -12011.6581 169.7087 455250.7919 2.6870 -2.2418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2435000 WRITING COORDINATES TO DCD FILE AT STEP 2435000 WRITING COORDINATES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART VELOCITIES SMD 2435100 -26.159 -1.08101 -19.3001 0 -0 22.7259 PRESSURE: 2435100 -11830 -20.0338 -132.198 -20.0338 -11499.6 -396.293 -168.791 -405.975 -13617.2 GPRESSURE: 2435100 583.612 -133.504 191.893 133.949 816.763 -199.796 -43.3403 -239.064 -1459.21 PRESSAVG: 2435100 624.398 -38.8038 -36.3726 -38.8038 574.656 -152.319 -67.6021 -165.715 -1275.64 GPRESSAVG: 2435100 627.859 -56.0355 -27.8227 -39.5754 567.37 -144.618 -70.7092 -174.104 -1268.89 ENERGY: 2435100 6534.9165 12237.0008 5036.1766 269.8388 -113592.0993 1201.0677 3.6203 0.0000 35243.9838 -53065.4949 308.7859 -88309.4787 -52877.5305 308.9976 -12315.5915 -19.6110 455415.8702 -25.5274 -24.5551 SMD 2435200 -26.4236 -0.923514 -19.4648 0 -0 34.0977 PRESSURE: 2435200 -11289.9 -213.081 -49.2868 -213.081 -11739.3 -232.289 -76.5842 -248.643 -13374.3 GPRESSURE: 2435200 684.027 -2.59622 65.1249 -120.542 452.843 -17.2609 82.0875 -17.6061 -1316.14 PRESSAVG: 2435200 626.473 -68.3607 -7.31009 -68.3607 606.168 -267.364 -42.2717 -276.551 -1226.23 GPRESSAVG: 2435200 627.589 -63.303 -13.2177 -64.7687 604.062 -265.199 -43.0219 -269.576 -1219 ENERGY: 2435200 6421.6557 12195.3881 5086.3872 236.9933 -113690.5906 1293.5464 2.2298 0.0000 35386.2897 -53068.1003 310.0327 -88454.3900 -52879.9314 309.6579 -12134.5106 -59.7568 454994.3497 2.1367 4.2155 SMD 2435300 -26.2558 -0.717452 -19.1487 0 -0 12.0704 PRESSURE: 2435300 -11487.7 -519.38 -457.913 -519.38 -11661.5 -808.308 -490.588 -812.347 -12971.9 GPRESSURE: 2435300 537.323 -181.027 -261.761 -185.876 516.66 -325.076 -220.723 -414.651 -925.037 PRESSAVG: 2435300 726.368 -117.187 -57.4302 -117.187 412.122 -154.369 -78.614 -170.824 -1211.98 GPRESSAVG: 2435300 725.926 -114.957 -58.3214 -113.256 413.444 -156.728 -80.8028 -155.606 -1212.08 ENERGY: 2435300 6374.7880 12323.6016 5038.5049 256.0015 -113379.1689 1120.2422 1.6628 0.0000 35218.4589 -53045.9091 308.5622 -88264.3680 -52862.1122 309.6447 -12040.3706 42.9818 456056.5936 -24.4978 -24.2374 SMD 2435400 -26.4118 -1.12748 -18.6248 0 0 -24.4033 PRESSURE: 2435400 -11524.4 -286.673 104.532 -286.673 -11630.8 -474.722 65.7108 -466.343 -13932.2 GPRESSURE: 2435400 704.417 -111.867 142.513 -154.084 269.742 -146.896 164.665 -121.327 -1475.3 PRESSAVG: 2435400 673.829 -87.5112 -110.504 -87.5112 545.622 -192.562 -140.666 -194.506 -1283.28 GPRESSAVG: 2435400 679.284 -92.553 -116.352 -88.7727 549.841 -193.361 -142.894 -200.413 -1288.58 ENERGY: 2435400 6416.5300 12256.6583 5059.5147 236.9917 -113502.8387 1245.8963 2.7019 0.0000 35207.6331 -53076.9126 308.4674 -88284.5457 -52890.3861 308.7899 -12362.4887 -167.0481 456050.0689 -21.2761 -19.8168 SMD 2435500 -26.1908 -1.09165 -18.1916 0 0 -54.5674 PRESSURE: 2435500 -11348.1 -173.287 -229.92 -173.287 -11601.3 -719.171 -261.857 -710.509 -13552.7 GPRESSURE: 2435500 1004.73 -182.168 -21.3686 42.929 478.902 -178.714 -172.011 -338.952 -952.519 PRESSAVG: 2435500 811.743 -82.3718 -61.8884 -82.3718 557.838 -113.071 -102.433 -107.091 -1244.31 GPRESSAVG: 2435500 815.641 -80.812 -60.008 -79.5956 550.376 -115.61 -107.204 -111.619 -1243.32 ENERGY: 2435500 6449.8457 12313.3912 5034.3080 240.7312 -113343.6357 1306.2719 2.6363 0.0000 34917.9308 -53078.5206 305.9292 -87996.4514 -52897.2633 308.2990 -12167.3498 177.0386 455897.9902 41.7586 40.8994 SMD 2435600 -26.2731 -0.671116 -18.0995 0 0 -61.0364 PRESSURE: 2435600 -12263.9 -228.066 -505.744 -228.066 -11881.9 -299.914 -537.951 -289.483 -14422.7 GPRESSURE: 2435600 439.871 -231.103 -301.008 24.1044 586.937 -160.794 -520.813 -88.3935 -1819.88 PRESSAVG: 2435600 619.542 -87.3767 -97.1247 -87.3767 707.152 -86.182 -132.686 -74.607 -1260.56 GPRESSAVG: 2435600 616.51 -87.5929 -94.8159 -92.8609 712.476 -87.0995 -125.217 -76.4371 -1259.69 ENERGY: 2435600 6363.5518 12252.5341 5074.1788 243.3435 -113498.3521 1256.5148 2.4854 0.0000 35177.0545 -53128.6892 308.1995 -88305.7437 -52935.0571 308.7332 -12856.1815 -264.3573 454681.4634 22.0455 23.0979 SMD 2435700 -26.2601 -0.906739 -18.2426 0 0 -51.165 PRESSURE: 2435700 -11867 -287.475 74.3943 -287.475 -11339.3 -250.96 40.7911 -246.896 -13574 GPRESSURE: 2435700 563.62 -153.02 -7.42688 -172.383 701.497 -200.789 -29.3738 -244.288 -1134.9 PRESSAVG: 2435700 681.107 -102.986 -90.756 -102.986 739.304 -63.486 -114.061 -64.3063 -1411.39 GPRESSAVG: 2435700 671.658 -104.029 -75.6333 -99.198 742.313 -52.236 -120.023 -57.939 -1413.67 ENERGY: 2435700 6340.2990 12217.8320 5066.3713 260.5436 -113245.3874 1111.6643 2.1848 0.0000 35209.0037 -53037.4887 308.4794 -88246.4924 -52852.4597 309.0986 -12260.1071 43.4068 455478.7283 3.0085 0.1013 SMD 2435800 -26.2296 -1.0268 -18.3315 0 0 -45.0588 PRESSURE: 2435800 -11654.4 -215.973 -11.0321 -215.973 -11544.2 92.6232 -39.0707 99.9037 -14158.8 GPRESSURE: 2435800 734.408 -91.047 -136.181 -137.861 523.442 217.07 -197.585 190.591 -2064.32 PRESSAVG: 2435800 683.368 -111.866 -31.6263 -111.866 714.703 29.7034 -59.4121 34.8052 -1338.08 GPRESSAVG: 2435800 686.382 -113.211 -44.7159 -119.028 705.968 26.153 -52.2791 36.1251 -1340.11 ENERGY: 2435800 6406.3115 12194.7903 5033.1937 236.3353 -113313.9709 1058.2976 2.0639 0.0000 35290.4901 -53092.4884 309.1933 -88382.9785 -52907.4361 308.9991 -12452.4874 -268.8234 454899.9771 19.9968 17.4139 SMD 2435900 -26.387 -1.27245 -18.4604 0 0 -36.1674 PRESSURE: 2435900 -10751.3 -372.778 149.349 -372.778 -11105.5 68.1774 117.897 74.056 -13105.5 GPRESSURE: 2435900 1685.27 -332.446 102.839 -382.069 1287.24 159.885 214.219 74.7796 -872.886 PRESSAVG: 2435900 677.718 -232.143 -66.8993 -232.143 561.153 -1.7269 -97.2787 5.06651 -1329.92 GPRESSAVG: 2435900 674.573 -223.316 -60.9395 -238.674 570.3 -10.7665 -97.3463 -0.371419 -1335.81 ENERGY: 2435900 6379.3040 12285.6717 5007.6070 238.8008 -113770.1946 1560.7749 2.6895 0.0000 35144.8638 -53150.4829 307.9174 -88295.3468 -52970.4649 308.8286 -11654.1116 699.8738 453060.1399 -30.3490 -30.3131 SMD 2436000 -26.3438 -1.44283 -18.5275 0 0 -31.579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2436000 -11004.3 -273.209 40.7703 -273.209 -11428.4 -570.622 16.0086 -572.118 -13131.7 GPRESSURE: 2436000 859.15 -193.753 -18.5571 -187.718 520.787 -312.45 17.7515 -272.4 -1127.99 PRESSAVG: 2436000 746.345 -165.467 35.3809 -165.467 518.607 -33.1833 11.0885 -28.3815 -1291.23 GPRESSAVG: 2436000 748.232 -166.482 34.8755 -156.694 513.37 -22.7428 6.99461 -29.6072 -1285.22 TIMING: 2436000 CPU: 56671.8, 0.023362/step Wall: 56671.8, 0.023362/step, 23.1283 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2436000 6436.6128 12222.4126 5044.5643 240.5371 -113332.6909 1264.3202 2.1626 0.0000 35088.2230 -53033.8583 307.4212 -88122.0813 -52851.8176 308.7210 -11854.7969 83.9814 455161.0578 -8.7606 -7.8716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2436000 WRITING COORDINATES TO DCD FILE AT STEP 2436000 WRITING COORDINATES TO RESTART FILE AT STEP 2436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2436000 FINISHED WRITING RESTART VELOCITIES SMD 2436100 -26.3774 -1.33537 -18.1814 0 0 -55.6932 PRESSURE: 2436100 -11867.8 -71.1188 126.691 -71.1188 -11749.2 -133.443 99.2566 -140.589 -13812.6 GPRESSURE: 2436100 249.979 -136.178 -1.83596 -147.814 159.495 -88.8932 254.381 -63.8653 -1637.75 PRESSAVG: 2436100 681.223 -196.332 27.1019 -196.332 650.442 -85.3292 4.44158 -90.02 -1280.03 GPRESSAVG: 2436100 680.887 -215.842 25.5862 -194.652 650.725 -91.2918 3.09157 -87.1091 -1273.15 ENERGY: 2436100 6375.1959 12318.1533 5021.3443 230.5257 -113199.0771 982.6957 3.4212 0.0000 35204.8813 -53062.8598 308.4433 -88267.7410 -52876.5464 308.5412 -12476.5380 -409.4268 456069.3924 17.2117 19.4880 SMD 2436200 -26.4351 -1.60729 -18.2278 0 0 -52.5402 PRESSURE: 2436200 -11278.8 -178.939 1.56401 -178.939 -11779.9 69.7545 -25.9506 57.8693 -13669.3 GPRESSURE: 2436200 811.048 -62.3417 262.991 -44.2423 518.755 -119.976 212.552 -15.1284 -1307.16 PRESSAVG: 2436200 674.847 -52.2573 14.9208 -52.2573 554.477 43.6267 -13.9828 35.03 -1252.75 GPRESSAVG: 2436200 679.497 -27.6026 12.4622 -56.4824 558.104 36.7296 -14.1462 36.1026 -1251.8 ENERGY: 2436200 6394.3869 12148.2791 5061.0257 254.8529 -113571.3535 1444.0697 3.3182 0.0000 35199.3143 -53066.1069 308.3945 -88265.4212 -52881.5115 308.8980 -12242.6667 7.5487 456356.4388 -7.8096 -4.7342 LDB: ============= START OF LOAD BALANCING ============== 56720.9 LDB: ============== END OF LOAD BALANCING =============== 56720.9 SMD 2436300 -26.2213 -1.32864 -18.47 0 0 -35.7785 PRESSURE: 2436300 -11099.4 -381.797 233.672 -381.797 -11859 356.091 208.695 336.718 -13882.5 GPRESSURE: 2436300 792.738 -268.866 183.938 -202.73 475.757 139.911 236.63 25.2942 -1603.98 PRESSAVG: 2436300 751.344 -121.144 91.2041 -121.144 544.696 31.5202 67.6559 17.3305 -1293.55 GPRESSAVG: 2436300 752.147 -134.6 84.087 -112.907 541.469 30.4655 72.5114 21.4664 -1300.08 ENERGY: 2436300 6340.2024 12242.1152 5024.2364 254.4719 -113267.2044 1155.6200 3.9612 0.0000 35088.1921 -53158.4050 307.4209 -88246.5971 -52971.5558 307.9720 -12280.2848 -111.8280 457073.3960 0.8305 -2.1561 LDB: ============= START OF LOAD BALANCING ============== 56723.2 LDB: TIME 56723.2 LOAD: AVG 1.53726 MAX 1.57733 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25506 LDB: TIME 56723.2 LOAD: AVG 1.53726 MAX 1.57733 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25506 LDB: ============== END OF LOAD BALANCING =============== 56723.2 SMD 2436400 -26.2897 -1.22069 -18.6486 0 0 -23.4448 PRESSURE: 2436400 -11716.9 -209.492 -83.0088 -209.492 -11882.1 455.65 -103.01 451.521 -14261.1 GPRESSURE: 2436400 553.078 -70.7606 -167.181 48.9833 557.763 130.242 -96.7431 194.542 -1907.56 PRESSAVG: 2436400 804.562 -84.3981 50.9139 -84.3981 619.262 51.171 28.7143 39.2299 -1387.52 GPRESSAVG: 2436400 807.502 -80.6652 51.8942 -90.3498 618.235 59.9179 34.9611 33.9657 -1391.96 ENERGY: 2436400 6395.3435 12275.0133 5055.8189 241.9908 -113356.2275 1227.8743 2.7803 0.0000 35007.5780 -53149.8283 306.7146 -88157.4063 -52963.9979 308.5982 -12620.0382 -265.5738 457155.5525 12.1019 11.2580 SMD 2436500 -26.5411 -1.15297 -19.0679 0 -0 5.62173 PRESSURE: 2436500 -11721.4 -21.3226 132.046 -21.3226 -11287.4 153.895 99.297 150.047 -13748.5 GPRESSURE: 2436500 598.188 230.58 77.7604 35.3144 876.102 69.6803 231.095 -56.4879 -1348.92 PRESSAVG: 2436500 726.268 -119.393 99.5511 -119.393 648.938 89.7978 72.3388 83.3319 -1345.04 GPRESSAVG: 2436500 723.973 -110.842 99.8307 -123.062 644.725 77.7805 66.1676 88.2669 -1342.56 ENERGY: 2436500 6410.1073 12176.6200 5118.7476 227.8422 -113596.8482 1318.6326 2.7468 0.0000 35103.8913 -53238.2605 307.5585 -88342.1518 -53056.0893 307.7174 -12252.4347 41.7886 456543.7494 10.0548 8.7136 SMD 2436600 -26.2745 -1.32108 -18.7718 0 0 -15.023 PRESSURE: 2436600 -11411.8 -402.097 143.572 -402.097 -11331.1 -32.3979 123.159 -41.4272 -13685.2 GPRESSURE: 2436600 728.414 -203.56 14.961 -149.602 729.413 -99.2824 191.75 182.291 -1373.26 PRESSAVG: 2436600 704.539 -170.007 37.6567 -170.007 661.387 77.5583 7.42792 75.6313 -1312.6 GPRESSAVG: 2436600 696.339 -184.608 45.3853 -152.78 659.914 80.8734 7.75131 80.2069 -1310.19 ENERGY: 2436600 6479.0535 12170.8389 5030.2183 265.8367 -113562.8722 1381.4728 2.4941 0.0000 35087.4548 -53145.5031 307.4145 -88232.9579 -52958.0950 308.3335 -12142.6883 28.1887 456302.7216 17.7750 15.3534 SMD 2436700 -25.9941 -1.12982 -18.5472 0 0 -30.6978 PRESSURE: 2436700 -11285.9 -281.434 -113.756 -281.434 -11661.1 -233.515 -139.894 -243.488 -13488.3 GPRESSURE: 2436700 984.538 -228.229 63.6968 -274.257 441.943 -246.065 -8.08992 -244.268 -1152.87 PRESSAVG: 2436700 722.907 -92.4116 23.9682 -92.4116 570.553 57.8882 -2.33502 45.8031 -1307.08 GPRESSAVG: 2436700 725.458 -88.8502 19.2659 -100.597 576.477 76.8708 -1.49558 34.1091 -1310.62 ENERGY: 2436700 6394.2116 12069.7778 4991.3919 266.9129 -113199.3678 1090.2107 3.4711 0.0000 35309.8979 -53073.4939 309.3634 -88383.3918 -52885.6688 309.1408 -12145.1092 91.2029 456432.1186 -4.5397 -2.8958 SMD 2436800 -26.2891 -0.934627 -18.8503 0 0 -9.70505 PRESSURE: 2436800 -11404.5 -519.88 -148.848 -519.88 -11176.8 -136.991 -175.128 -148.861 -13288.3 GPRESSURE: 2436800 888.348 -176.599 4.00642 -161.662 787.766 -295.079 -68.6343 54.6022 -1007.75 PRESSAVG: 2436800 777.036 -159.664 58.8916 -159.664 561.442 -143.863 31.0121 -155.836 -1323.62 GPRESSAVG: 2436800 787.292 -166.705 66.4345 -153.435 557.172 -155.523 32.1829 -158.028 -1320.25 ENERGY: 2436800 6393.5170 12271.7542 5086.9374 261.4768 -113687.3107 1449.4254 2.5626 0.0000 35136.2983 -53085.3391 307.8424 -88221.6374 -52893.0750 308.8494 -11956.5568 222.7874 455135.3935 4.9525 8.0711 SMD 2436900 -26.5969 -0.862117 -18.5818 0 0 -28.4334 PRESSURE: 2436900 -11284.6 -534.926 111.458 -534.926 -11509.2 -242.689 86.0797 -254.425 -13312.8 GPRESSURE: 2436900 836.167 -93.1944 70.6199 -279.541 569.738 -51.3895 177.656 -186.126 -1353.6 PRESSAVG: 2436900 723.101 -175.308 111.39 -175.308 473.104 -53.2863 84.4144 -64.721 -1226.67 GPRESSAVG: 2436900 707.734 -160.867 98.6939 -185.572 472.647 -57.4828 83.0104 -58.3458 -1223.75 ENERGY: 2436900 6424.4768 12227.4500 5048.7316 267.9740 -113358.0542 1151.9486 2.5214 0.0000 35119.0865 -53115.8654 307.6916 -88234.9519 -52927.4585 308.1320 -12035.5597 17.4340 455747.7437 -10.1558 -14.4571 SMD 2437000 -26.176 -1.06448 -18.4842 0 0 -35.2844 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2437000 -11658.2 -92.9633 -93.1743 -92.9633 -11507.1 -285.407 -128.163 -291.914 -12819.9 GPRESSURE: 2437000 844.829 140.379 -24.5257 23.8117 660.39 -103.356 -153.723 28.6554 -1135.93 PRESSAVG: 2437000 730.463 -24.7949 24.6669 -24.7949 498.259 -79.9204 -6.52881 -89.2083 -1248.86 GPRESSAVG: 2437000 740.253 -40.3396 33.9213 -23.9152 510.28 -80.9303 -12.2698 -90.3541 -1264.8 TIMING: 2437000 CPU: 56695.2, 0.0233763/step Wall: 56695.2, 0.0233763/step, 23.136 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2437000 6295.8522 12234.3110 5017.0735 257.5057 -113493.1316 1323.9772 2.9242 0.0000 35256.9540 -53104.5338 308.8995 -88361.4877 -52915.3693 308.5723 -11995.0754 123.0974 456266.4846 -6.7129 -4.7561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2437000 WRITING COORDINATES TO DCD FILE AT STEP 2437000 WRITING COORDINATES TO RESTART FILE AT STEP 2437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2437000 FINISHED WRITING RESTART VELOCITIES SMD 2437100 -26.0186 -1.62424 -17.9486 0 0 -72.5638 PRESSURE: 2437100 -11824.4 -200.091 -143.562 -200.091 -12461.4 8.92235 -172.301 9.51932 -13182.9 GPRESSURE: 2437100 366.741 123.984 60.4702 -2.43719 -215.226 159.7 -155.463 -105.151 -1166.6 PRESSAVG: 2437100 761.182 -99.1587 5.52731 -99.1587 424.649 -122.573 -28.1165 -123.917 -1200.85 GPRESSAVG: 2437100 755.063 -91.8675 6.70606 -101.023 422.737 -119.512 -23.7937 -130.153 -1195.38 ENERGY: 2437100 6459.2139 12281.5321 5030.1164 257.5988 -113583.7288 1358.9878 2.3809 0.0000 35071.3769 -53122.5220 307.2736 -88193.8989 -52938.5282 308.9715 -12489.5576 -338.3625 457057.3462 -5.0065 -5.8584 SMD 2437200 -25.9754 -2.39334 -18.0675 0 0 -64.3714 PRESSURE: 2437200 -11286.6 -416.609 192.777 -416.609 -11897.1 -316.405 161.867 -308.257 -12652.5 GPRESSURE: 2437200 673.108 46.7418 252.57 -36.1286 278.317 -146.519 213.121 -204.625 -855.141 PRESSAVG: 2437200 871.36 -79.735 30.998 -79.735 374.416 -113.377 -0.904748 -109.768 -1273.32 GPRESSAVG: 2437200 862.639 -71.9285 30.2478 -82.4154 369.821 -115.42 -11.8639 -103.534 -1265.37 ENERGY: 2437200 6278.4161 12228.0036 5066.5954 242.8298 -113304.4130 933.2079 2.4040 0.0000 35344.9662 -53207.9901 309.6706 -88552.9563 -53018.4395 308.4482 -11945.4043 32.0946 457195.6833 -9.1797 -10.9714 SMD 2437300 -26.0506 -2.70706 -18.0906 0 0 -62.8359 PRESSURE: 2437300 -11100.7 -197.659 -117.539 -197.659 -11393.7 -283.926 -149.979 -271.974 -12472 GPRESSURE: 2437300 993.156 -63.2855 -35.3926 23.1446 629.38 -150.897 -57.3545 -87.9287 -505.921 PRESSAVG: 2437300 742.077 -36.6637 31.2299 -36.6637 298.48 -33.5004 1.80137 -24.2757 -1045.61 GPRESSAVG: 2437300 757.334 -31.1822 29.022 -34.0158 292.884 -34.929 10.7724 -23.8742 -1041.18 ENERGY: 2437300 6368.4902 12179.7004 5060.1329 243.9589 -113763.8765 1486.1788 4.0658 0.0000 35175.2318 -53246.1177 308.1835 -88421.3495 -53061.4720 308.7353 -11655.4528 372.2046 456249.6388 -1.6843 3.0117 SMD 2437400 -26.0073 -2.76468 -18.0977 0 0 -62.4115 PRESSURE: 2437400 -11513.5 -122.88 59.7326 -122.88 -12077.6 -198.552 31.2117 -197.08 -13760.7 GPRESSURE: 2437400 653.992 -78.2229 -4.14015 32.9297 362.137 -29.4281 8.63 -157.597 -1482.87 PRESSAVG: 2437400 850.668 -23.9291 95.0256 -23.9291 353.826 -151.366 66.9505 -146.319 -1155.01 GPRESSAVG: 2437400 847.223 -38.5977 87.9046 -23.9781 364.29 -144.992 71.8596 -159.287 -1158.47 ENERGY: 2437400 6459.4249 12237.3506 5044.4315 245.3645 -113844.8486 1340.5858 3.7738 0.0000 35203.9036 -53310.0139 308.4347 -88513.9175 -53129.1158 308.4410 -12450.5907 -155.5791 455946.5918 16.4937 17.6802 SMD 2437500 -26.2847 -2.41414 -18.1693 0 0 -57.5103 PRESSURE: 2437500 -11252.8 -239.044 155.501 -239.044 -12240.1 -2.67168 130.979 2.46993 -13657 GPRESSURE: 2437500 911.832 -163.641 226.907 -58.559 48.4488 -8.71109 -5.9787 -42.2928 -1358.96 PRESSAVG: 2437500 809.667 -46.8885 180.388 -46.8885 523.799 -61.8244 155.454 -58.4603 -1261.81 GPRESSAVG: 2437500 812.577 -53.4856 191.067 -48.5561 518.406 -75.3082 147.953 -46.1913 -1264.44 ENERGY: 2437500 6469.8885 12196.3215 5047.8830 237.4995 -113514.5535 1132.6754 2.9654 0.0000 35272.9546 -53154.3655 309.0397 -88427.3201 -52971.0070 308.9908 -12383.3198 -132.8925 455792.0911 23.8862 22.1816 SMD 2437600 -26.3048 -1.61386 -18.1234 0 0 -60.7662 PRESSURE: 2437600 -11531.4 307.47 9.24278 307.47 -11685.3 55.5495 -20.7669 60.3433 -13263.2 GPRESSURE: 2437600 757.771 223.357 -18.2796 194.149 660.323 15.4469 -43.4263 25.1811 -1387.09 PRESSAVG: 2437600 906.112 8.86765 171.414 8.86765 420.817 31.9786 143.951 36.8483 -1288.61 GPRESSAVG: 2437600 906.048 20.3684 156 7.25351 426.443 38.518 149.669 35.0897 -1285 ENERGY: 2437600 6418.4593 12255.2673 5003.5671 257.1755 -113540.1181 1148.5386 2.4894 0.0000 35175.1438 -53279.4772 308.1827 -88454.6210 -53087.6676 308.7076 -12159.9706 10.3356 455691.1578 12.7717 15.8319 SMD 2437700 -26.3958 -1.2039 -18.2927 0 0 -49.0719 PRESSURE: 2437700 -11336 -183.202 133.515 -183.202 -11671.2 -161.18 105.519 -161.245 -13315.4 GPRESSURE: 2437700 994.333 -68.3966 -115.997 -141.951 419.819 26.3756 -19.2057 -144.456 -1385.69 PRESSAVG: 2437700 761.976 28.2905 -22.5338 28.2905 423.296 20.5332 -50.5238 20.5322 -1278.18 GPRESSAVG: 2437700 763.749 30.7245 -23.5443 28.1078 421.079 25.2524 -44.4295 19.1389 -1289.63 ENERGY: 2437700 6482.9252 12208.0171 5068.4138 248.6917 -113594.1326 1266.1028 1.3435 0.0000 35035.7145 -53282.9240 306.9611 -88318.6385 -53101.6187 307.4508 -12107.5378 9.4857 455329.1707 -30.9679 -34.9336 SMD 2437800 -26.6464 -1.24647 -18.8685 0 0 -9.1378 PRESSURE: 2437800 -11325.8 179.899 412.271 179.899 -11942.5 -196.847 386.442 -210.524 -13570 GPRESSURE: 2437800 1236.79 59.8287 213.194 116.362 435.165 -135.25 138.705 -59.0765 -1110.64 PRESSAVG: 2437800 800.088 57.9554 105.487 57.9554 390.948 -126.589 79.2458 -133.807 -1203.42 GPRESSAVG: 2437800 800.482 58.6361 124.467 57.5149 400.383 -124.9 73.8747 -121.296 -1202.83 ENERGY: 2437800 6412.1574 12247.9779 4984.0399 241.1754 -113750.2141 1434.2363 1.6462 0.0000 35204.7518 -53224.2292 308.4421 -88428.9810 -53040.8969 308.2271 -12279.4414 187.1053 455563.4105 -4.1290 -0.6555 SMD 2437900 -26.5354 -1.49952 -19.2187 0 -0 15.1278 PRESSURE: 2437900 -12006.5 -81.7058 25.5823 -81.7058 -11998.9 -94.6836 3.00925 -97.426 -13712.2 GPRESSURE: 2437900 507.25 -91.5947 56.4712 -37.9258 396.677 2.09677 -38.6308 -2.35622 -1349.73 PRESSAVG: 2437900 851.742 -138.317 15.0482 -138.317 389.792 8.9903 -6.27663 -0.763141 -1219.02 GPRESSAVG: 2437900 847.61 -143.616 3.39622 -130.312 388.752 7.57261 -3.5557 -12.2844 -1208.67 ENERGY: 2437900 6419.3152 12199.4493 5011.2895 235.8781 -113680.2206 1408.8279 0.7445 0.0000 35214.0485 -53190.6676 308.5236 -88404.7161 -53004.1348 308.2513 -12572.5233 -148.5994 457268.9201 7.5043 9.2321 SMD 2438000 -26.1939 -1.44805 -19.0775 0 -0 5.24558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2438000 -11858.1 83.7868 160.027 83.7868 -11961.6 -338.441 137.154 -344.028 -13433.5 GPRESSURE: 2438000 571.658 77.5324 372.226 48.6909 315.789 -315.837 305.17 -68.4164 -1271.39 PRESSAVG: 2438000 777.591 60.7609 58.4342 60.7609 507.01 10.2672 34.1732 6.28312 -1325.4 GPRESSAVG: 2438000 765.477 70.2081 64.3575 49.7141 498.016 5.86164 25.285 8.34459 -1326.49 TIMING: 2438000 CPU: 56718.6, 0.0233911/step Wall: 56718.6, 0.0233911/step, 23.1442 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2438000 6405.1296 12267.5699 5044.7297 237.8236 -113292.7686 1143.9760 1.0159 0.0000 35015.7706 -53176.7532 306.7864 -88192.5238 -52990.7103 308.4014 -12417.7696 -127.9795 456852.2433 -13.6002 -20.9988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2438000 WRITING COORDINATES TO DCD FILE AT STEP 2438000 WRITING COORDINATES TO RESTART FILE AT STEP 2438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2438000 FINISHED WRITING RESTART VELOCITIES SMD 2438100 -26.2407 -1.25633 -18.7902 0 0 -14.7865 PRESSURE: 2438100 -11059.6 14.4075 93.4026 14.4075 -11910.3 134.791 66.538 129.333 -12994.3 GPRESSURE: 2438100 1018.68 -44.8049 199.688 86.0982 331.315 219.615 105.754 225.15 -1007.53 PRESSAVG: 2438100 733.49 -23.0315 96.9178 -23.0315 482.645 -27.6551 72.5714 -32.3549 -1206.78 GPRESSAVG: 2438100 744.85 -28.6401 89.4178 -5.99781 487.825 -25.1536 76.7958 -31.6081 -1213.22 ENERGY: 2438100 6414.3228 12214.7387 5076.2560 241.4497 -113430.6493 1311.0269 1.3134 0.0000 35049.1650 -53122.3767 307.0790 -88171.5417 -52939.1151 308.0955 -11988.0848 114.1544 456176.8304 3.1189 6.4835 SMD 2438200 -26.6969 -1.19297 -18.691 0 0 -21.7449 PRESSURE: 2438200 -11596.5 -6.28875 -223.391 -6.28875 -12172 218.417 -262.713 218.494 -13701.1 GPRESSURE: 2438200 581.285 -99.7 -62.2508 97.5633 78.7931 161.33 -225.318 82.1249 -1621.51 PRESSAVG: 2438200 731.806 44.881 101.049 44.881 447.78 49.0091 68.5842 40.9668 -1213.15 GPRESSAVG: 2438200 732.424 47.5569 108.141 45.1773 447.079 48.7395 65.0201 25.0365 -1209.47 ENERGY: 2438200 6369.5099 12218.3412 5070.5546 249.6189 -113155.9076 981.9711 2.2858 0.0000 35060.5991 -53203.0269 307.1792 -88263.6260 -53016.8313 307.9891 -12489.8792 -320.4775 457285.9442 -11.1880 -9.9902 SMD 2438300 -26.6814 -1.30735 -18.7969 0 0 -14.4598 PRESSURE: 2438300 -11779.9 30.3424 -16.9192 30.3424 -11528.3 105.859 -49.4992 101.003 -13257.6 GPRESSURE: 2438300 528.486 108.512 33.2902 -20.6808 657.093 -15.2035 -63.5099 2.84513 -1150.99 PRESSAVG: 2438300 742.117 7.86935 0.20843 7.86935 431.117 -3.23437 -34.2879 -7.43387 -1226.8 GPRESSAVG: 2438300 740.303 6.19108 9.85758 -2.71376 429.698 -5.62017 -27.7293 10.3609 -1235.72 ENERGY: 2438300 6409.5106 12199.1882 5050.8665 242.5885 -113449.0474 1283.0397 1.6235 0.0000 35031.9015 -53230.3290 306.9277 -88262.2305 -53043.0482 307.5611 -12188.6166 11.5297 456504.7479 -17.8542 -21.9056 SMD 2438400 -26.5084 -1.07232 -18.7181 0 0 -20.0045 PRESSURE: 2438400 -11245.9 370.329 -123.545 370.329 -11129.6 39.5023 -154.178 38.3603 -12822.1 GPRESSURE: 2438400 799.906 375.626 -2.51451 348.024 710.641 38.9356 -235.147 -118.615 -1048.34 PRESSAVG: 2438400 843.845 -73.134 106.17 -73.134 478.012 -25.6766 74.0861 -27.1546 -1295.29 GPRESSAVG: 2438400 844.624 -76.1696 98.6822 -70.0324 481.33 -17.8351 60.8164 -24.6753 -1293.44 ENERGY: 2438400 6320.3760 12156.3045 5082.0335 252.2573 -113542.9572 1455.3978 1.3836 0.0000 35048.9798 -53226.2248 307.0774 -88275.2046 -53050.6623 308.1906 -11732.5456 154.0683 456614.2675 8.8542 10.8373 SMD 2438500 -26.4396 -1.36515 -18.6049 0 0 -27.9384 PRESSURE: 2438500 -11768.5 -212.845 43.0734 -212.845 -11765 39.0285 3.68182 42.8243 -13058.4 GPRESSURE: 2438500 538.907 -196.735 12.4513 -90.4946 404.909 120.364 57.3166 121.715 -1092.61 PRESSAVG: 2438500 616.974 106.101 -43.4842 106.101 569.961 -35.7569 -76.949 -37.3006 -1245.4 GPRESSAVG: 2438500 626.51 99.2434 -40.8463 100.298 566.345 -36.4374 -64.889 -43.0221 -1240.03 ENERGY: 2438500 6477.4511 12122.7603 5032.9012 243.5174 -113648.6466 1473.2106 2.2236 0.0000 35049.5807 -53247.0016 307.0826 -88296.5823 -53063.5244 308.1813 -12197.2766 -49.5972 456249.7822 -19.4894 -15.7249 SMD 2438600 -26.5168 -1.55962 -18.4596 0 0 -38.1056 PRESSURE: 2438600 -11455.8 -83.6278 -312.259 -83.6278 -12277.3 342.547 -358.672 339.693 -13105.1 GPRESSURE: 2438600 783.264 0.331663 -36.5432 20.2162 217.458 185.805 -112.152 188.415 -1057.45 PRESSAVG: 2438600 701.8 75.3957 -34.5301 75.3957 419.601 131.82 -80.1824 134.443 -1060.26 GPRESSAVG: 2438600 697.686 85.7445 -47.2709 78.7214 425.984 129.018 -64.9307 127.745 -1063.74 ENERGY: 2438600 6336.2297 12113.6232 5043.1631 264.5540 -113636.6517 1252.0726 3.2962 0.0000 35425.6494 -53198.0634 310.3775 -88623.7128 -53009.1508 308.4067 -12279.4213 -18.9080 456103.1210 20.3797 19.9762 SMD 2438700 -26.2438 -1.74552 -18.5318 0 0 -33.1525 PRESSURE: 2438700 -11844.7 -159.683 -259.435 -159.683 -12162.8 -47.0407 -308.463 -48.1773 -13526.6 GPRESSURE: 2438700 540.585 31.4917 -9.57245 0.571594 186.827 -17.8356 -112.672 33.441 -1260.06 PRESSAVG: 2438700 657.665 -12.0103 -77.5233 -12.0103 407.699 42.2064 -124.097 38.4055 -1101.19 GPRESSAVG: 2438700 651.255 -13.1431 -62.9049 -20.0883 407.629 44.1195 -135.953 36.4176 -1096.52 ENERGY: 2438700 6355.6207 12144.0148 5045.8384 252.1066 -113207.6718 908.5932 4.6031 0.0000 35269.7185 -53227.1765 309.0113 -88496.8950 -53039.2884 308.2443 -12511.3574 -177.5489 455920.4159 -11.9407 -12.5467 SMD 2438800 -26.6855 -1.68709 -18.5297 0 0 -33.3675 PRESSURE: 2438800 -11474.3 30.0927 -627.616 30.0927 -12164 143.236 -671.822 151.197 -13092.9 GPRESSURE: 2438800 962.672 215.548 -317.146 26.8819 256.029 -68.3858 -328.238 26.1336 -989.393 PRESSAVG: 2438800 671.647 -23.1697 14.3909 -23.1697 351.506 108.61 -29.6409 114.087 -1025.06 GPRESSAVG: 2438800 678.794 -34.7724 19.1517 -2.90634 344.7 110.052 -31.7839 121.781 -1022.37 ENERGY: 2438800 6497.6319 12155.6461 5113.3448 246.5606 -113634.5684 1359.6750 3.3882 0.0000 35006.2635 -53252.0582 306.7031 -88258.3217 -53066.4922 308.3198 -12243.7252 76.4363 455811.9143 -0.6346 0.3754 SMD 2438900 -26.7116 -1.52743 -19.1856 0 -0 12.1302 PRESSURE: 2438900 -11600 -242.531 -216.355 -242.531 -12005.7 -14.8302 -244.778 -2.19687 -13079.2 GPRESSURE: 2438900 872.213 -95.5054 5.02274 -124.732 445.761 32.9293 -61.0152 173.278 -847.477 PRESSAVG: 2438900 757.049 10.8544 -62.5552 10.8544 392.988 -16.8718 -99.4754 -4.46926 -1126.18 GPRESSAVG: 2438900 746.527 22.2543 -73.9509 -2.51137 395.839 -30.352 -112.028 0.344599 -1129.78 ENERGY: 2438900 6405.2492 12164.4900 5121.4898 248.9692 -113547.0898 1199.7089 1.8054 0.0000 35184.0157 -53221.3617 308.2605 -88405.3774 -53034.3850 308.0007 -12228.2864 156.8322 455899.5925 7.9509 4.1948 SMD 2439000 -26.5158 -1.15529 -19.4699 0 -0 31.8175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2439000 -12125.9 -208.967 -146.998 -208.967 -11877.7 11.5864 -186.564 31.6968 -13294.2 GPRESSURE: 2439000 201.401 -161.666 -270.388 172.381 448.254 -54.6018 -39.9867 156.992 -1302.76 PRESSAVG: 2439000 788.095 -126.648 -1.01394 -126.648 289.445 103.975 -34.0474 120.299 -1149.9 GPRESSAVG: 2439000 784.583 -135.615 -4.49684 -121.821 290.563 109.294 -20.1995 115.896 -1149.33 TIMING: 2439000 CPU: 56741.9, 0.0233041/step Wall: 56741.9, 0.0233041/step, 23.0517 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2439000 6357.7239 12296.8439 5091.0434 250.5142 -113468.1252 1262.2848 3.5324 0.0000 35133.7809 -53072.4017 307.8203 -88206.1826 -52876.3159 308.4605 -12432.5933 -217.7003 456018.6706 -24.1213 -24.7271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2439000 WRITING COORDINATES TO DCD FILE AT STEP 2439000 WRITING COORDINATES TO RESTART FILE AT STEP 2439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2439000 FINISHED WRITING RESTART VELOCITIES SMD 2439100 -26.8227 -1.43261 -19.1398 0 -0 8.8126 PRESSURE: 2439100 -10956.5 -173.477 -191.669 -173.477 -12092.3 295.243 -240.334 316.837 -13226 GPRESSURE: 2439100 1090.57 104.151 -106.812 -201.66 191.383 264.404 -128.962 327.607 -1079.28 PRESSAVG: 2439100 677.734 -17.2196 81.1715 -17.2196 385.52 41.2698 37.3519 64.3188 -1001.18 GPRESSAVG: 2439100 683.489 -7.95579 91.3585 -25.955 385.399 44.9625 35.8041 60.9911 -1001.47 ENERGY: 2439100 6443.2042 12294.8533 5050.2019 231.6829 -113280.4637 1123.8027 6.0401 0.0000 35065.1072 -53065.5713 307.2187 -88130.6785 -52883.1516 308.3671 -12091.6142 67.5582 455907.8276 20.6917 22.4713 SMD 2439200 -26.6245 -1.65563 -18.3771 0 0 -44.2514 PRESSURE: 2439200 -11557 249.141 192.031 249.141 -12247.7 202.671 142.969 222.535 -13476 GPRESSURE: 2439200 477.94 241.538 -14.8908 100.56 -24.4575 40.8518 107.324 -78.7238 -1482.93 PRESSAVG: 2439200 715.122 27.7157 52.4579 27.7157 351.876 77.4467 2.7033 97.3125 -1040.55 GPRESSAVG: 2439200 712.171 34.8307 37.7133 23.9591 347.343 69.8075 10.8442 88.4529 -1037.96 ENERGY: 2439200 6426.8851 12336.1793 5079.8676 225.2026 -113305.7692 1099.8093 4.7014 0.0000 35086.2694 -53046.8545 307.4041 -88133.1239 -52861.1260 309.2486 -12426.9231 -343.1488 456316.8586 8.8162 7.1833 SMD 2439300 -26.1277 -2.04427 -17.9598 0 0 -73.3137 PRESSURE: 2439300 -11493.7 57.1388 -213.382 57.1388 -12004.5 -371.908 -259.083 -351.386 -13670.7 GPRESSURE: 2439300 540.497 55.8268 -195.445 -34.0018 -0.366284 -286.99 -0.883448 -149.472 -1523.55 PRESSAVG: 2439300 703.648 -38.1788 -82.1686 -38.1788 389.524 34.8458 -132.205 52.5543 -1021.15 GPRESSAVG: 2439300 708.949 -41.7415 -67.3295 -24.6443 385.216 40.154 -148.018 61.696 -1024.59 ENERGY: 2439300 6323.3886 12206.3296 5044.8683 227.0892 -113048.6690 907.8398 4.0639 0.0000 35272.0359 -53063.0537 309.0316 -88335.0897 -52871.2799 308.6113 -12389.6529 -327.8064 456263.0599 24.0081 23.1924 SMD 2439400 -26.1205 -2.26288 -17.8682 0 0 -79.7501 PRESSURE: 2439400 -11125 107.262 -448.838 107.262 -11402.6 -236.553 -490.628 -223.438 -12572.5 GPRESSURE: 2439400 907.631 57.498 -383.688 -65.1597 663.948 -76.4567 -299.179 -99.1898 -562.137 PRESSAVG: 2439400 703.36 95.4204 -46.3239 95.4204 391.456 -5.24487 -87.8296 11.8479 -1087.56 GPRESSAVG: 2439400 700.987 96.182 -53.291 94.8005 398.613 2.19828 -73.0434 16.9205 -1094.67 ENERGY: 2439400 6197.2627 12226.0558 5079.8470 251.4579 -113139.3382 1096.2316 3.2997 0.0000 35227.7741 -53057.4095 308.6438 -88285.1837 -52867.0050 308.4321 -11700.0278 336.4807 456275.6748 2.4192 1.6433 SMD 2439500 -26.4104 -1.78311 -17.8977 0 0 -77.7667 PRESSURE: 2439500 -11233.9 206.625 113.362 206.625 -11946.8 -142.158 73.2621 -129.974 -13226.7 GPRESSURE: 2439500 1155.44 167.251 89.7083 185.608 353.218 -324.438 10.8646 -138.557 -937.987 PRESSAVG: 2439500 685.428 89.8996 -5.15614 89.8996 356.327 -42.0298 -47.2189 -28.8541 -1093.51 GPRESSAVG: 2439500 695.866 74.888 -11.0083 83.8371 351.434 -45.7951 -49.399 -29.3379 -1077.26 ENERGY: 2439500 6387.5938 12210.3627 5016.7128 247.4277 -113522.7220 1336.5787 3.4246 0.0000 35309.1320 -53011.4897 309.3567 -88320.6217 -52824.3491 308.5761 -12135.8168 190.2232 455859.6241 -17.2534 -9.9878 SMD 2439600 -26.7601 -1.59753 -18.2911 0 0 -50.5041 PRESSURE: 2439600 -11378 606.67 367.641 606.67 -11374.4 -330.707 329.944 -319.818 -12784.3 GPRESSURE: 2439600 1170.22 293.716 138.647 282.93 881.753 -148.95 248.301 -82.2089 -508.34 PRESSAVG: 2439600 706.531 43.152 5.65905 43.152 408.6 -87.5466 -34.1399 -72.3619 -1103.03 GPRESSAVG: 2439600 702.552 58.4816 11.2982 35.4112 415.587 -88.4131 -43.6547 -72.7682 -1108.12 ENERGY: 2439600 6268.7891 12306.1160 5041.5443 232.0066 -113544.7649 1480.9668 3.5242 0.0000 35210.4803 -53001.3376 308.4923 -88211.8179 -52821.4266 308.9119 -11845.5565 514.5450 456156.5825 4.0324 3.3400 SMD 2439700 -26.7797 -1.72066 -18.6995 0 0 -22.1977 PRESSURE: 2439700 -12576.1 391.452 205.349 391.452 -11974.8 -242.021 169.693 -243.706 -13275.5 GPRESSURE: 2439700 -165.139 83.8267 218.057 140.814 196.021 -191.968 93.2782 -199.807 -1273.39 PRESSAVG: 2439700 648.114 75.6695 -39.1719 75.6695 466.483 -17.2766 -70.2042 -16.1527 -1129.91 GPRESSAVG: 2439700 643.627 60.8123 -40.392 88.3245 463.423 -9.43708 -62.581 -23.6605 -1127.14 ENERGY: 2439700 6450.4894 12274.2646 5050.2647 246.2067 -113270.7632 1094.3851 3.7706 0.0000 35209.5690 -52941.8131 308.4843 -88151.3822 -52757.2151 309.5170 -12608.8090 -414.1690 457702.3392 -5.1027 -6.6965 SMD 2439800 -25.8665 -1.96134 -18.8871 0 0 -9.2324 PRESSURE: 2439800 -12184.5 517.584 14.8668 517.584 -12155 -543.253 -37.0918 -554.282 -12888.8 GPRESSURE: 2439800 187.902 347.739 115.489 71.2655 168.697 -382.807 -53.5968 -351.848 -910.598 PRESSAVG: 2439800 667.679 153.657 -21.1595 153.657 540.575 -89.4152 -66.4608 -97.953 -1080.87 GPRESSAVG: 2439800 663.901 163.343 -18.5699 136.78 541.463 -98.914 -63.6717 -94.4396 -1086.09 ENERGY: 2439800 6518.7808 12308.4993 5081.9071 226.1426 -113227.7892 1068.7991 6.7031 0.0000 34991.3151 -53025.6421 306.5721 -88016.9572 -52843.5878 308.5908 -12409.4346 -184.6666 456282.5782 42.4626 39.7573 SMD 2439900 -25.6116 -2.31894 -19.0576 0 -0 2.53975 PRESSURE: 2439900 -11579 7.43766 153.628 7.43766 -11455.8 -634.586 96.207 -642.843 -12523 GPRESSURE: 2439900 534.586 167.387 215.034 -72.8765 680.796 -341.722 236.301 -346.151 -890.796 PRESSAVG: 2439900 687.035 89.8932 73.0286 89.8932 451.904 -20.7935 17.6878 -33.1331 -1120.49 GPRESSAVG: 2439900 679.895 93.2201 75.0806 108.197 452.419 -21.3803 6.94335 -29.0351 -1127.41 ENERGY: 2439900 6459.7219 12298.6022 5093.9851 234.2197 -113291.1279 1106.0976 6.7258 0.0000 35108.9699 -52982.8056 307.6030 -88091.7756 -52796.7866 308.3225 -11852.5983 108.1953 456897.4534 6.1513 1.6345 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2440000 -26.1417 -2.31825 -18.6898 0 0 -23.0837 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2440000 -11470.7 -22.572 -377.631 -22.572 -12079.6 -234.956 -412.103 -233.464 -13479.6 GPRESSURE: 2440000 229.206 -65.9355 66.0261 16.4985 -28.5441 -51.1949 -187.028 -59.4623 -1506.79 PRESSAVG: 2440000 617.727 113.212 19.2973 113.212 417.608 -83.7389 -30.3525 -87.9078 -1050.67 GPRESSAVG: 2440000 624.831 106.604 19.9451 111.29 418.539 -88.309 -33.7716 -77.6147 -1047.67 TIMING: 2440000 CPU: 56765.1, 0.0232075/step Wall: 56765.1, 0.0232075/step, 22.9496 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440000 6438.9090 12379.7705 5027.0296 239.0498 -113212.8334 887.4187 2.0069 0.0000 35282.9170 -52955.7318 309.1270 -88238.6488 -52771.0836 309.4526 -12343.2684 -435.3746 457110.4343 -5.1114 -1.4328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2440000 WRITING COORDINATES TO DCD FILE AT STEP 2440000 WRITING COORDINATES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART VELOCITIES SMD 2440100 -26.7385 -2.05842 -18.1937 0 0 -57.6155 PRESSURE: 2440100 -11875.9 277.624 -115.575 277.624 -12228.1 -206.26 -149.719 -193.925 -13423.9 GPRESSURE: 2440100 486.33 174.631 66.6429 261.787 99.362 -30.0303 75.0848 -88.3525 -1407.14 PRESSAVG: 2440100 709.998 99.2777 -41.2212 99.2777 475.917 -135.48 -77.4735 -128.707 -1136.31 GPRESSAVG: 2440100 719.296 102.524 -45.5476 100.606 472.967 -130.045 -71.5502 -140.32 -1137.03 ENERGY: 2440100 6469.9544 12293.6329 5046.6029 255.4478 -113372.5217 1170.3752 2.3942 0.0000 35271.5860 -52862.5283 309.0277 -88134.1143 -52679.3966 310.1349 -12509.3148 -273.8150 458178.7782 16.5344 18.4120 SMD 2440200 -26.7022 -1.675 -17.9228 0 0 -76.5101 PRESSURE: 2440200 -11830.4 377.107 -304.252 377.107 -11935.3 -465.842 -334.208 -441.388 -12922.7 GPRESSURE: 2440200 581.541 185.781 -257.543 290.156 329.485 -107.704 -185.698 -162.382 -1053.79 PRESSAVG: 2440200 622.469 105.927 -78.1248 105.927 527.627 -46.3243 -110.281 -27.4811 -1165.01 GPRESSAVG: 2440200 610.277 99.2881 -74.2339 100.673 530.898 -40.4706 -111.134 -29.5595 -1159.71 ENERGY: 2440200 6422.2783 12299.4748 5059.5468 250.1460 -113542.2873 1282.8175 3.6248 0.0000 35340.0533 -52884.3460 309.6276 -88224.3992 -52699.3803 309.5911 -12229.4257 -47.5891 457040.3076 -4.9700 -6.1788 LDB: ============= START OF LOAD BALANCING ============== 56814.1 LDB: ============== END OF LOAD BALANCING =============== 56814.1 SMD 2440300 -26.3227 -1.37797 -18.2988 0 0 -50.4522 PRESSURE: 2440300 -10563.3 109.625 -362.054 109.625 -11430.1 -294.862 -401.166 -269.246 -12682.1 GPRESSURE: 2440300 1390.34 84.3758 -176.022 227.571 846.604 -167.075 -122.126 -49.9624 -679.334 PRESSAVG: 2440300 662.431 66.1822 -184.859 66.1822 454.815 -56.1015 -218.963 -31.3763 -1188.59 GPRESSAVG: 2440300 663.4 71.1227 -193.77 62.6605 460.29 -63.655 -218.173 -35.0631 -1192.84 ENERGY: 2440300 6416.0325 12238.8437 5051.6741 249.3838 -113596.6076 1502.9425 4.0642 0.0000 35181.8732 -52951.7936 308.2417 -88133.6667 -52765.8926 308.9452 -11558.4939 519.2035 456186.4253 -23.7819 -23.0515 LDB: ============= START OF LOAD BALANCING ============== 56816.4 LDB: TIME 56816.4 LOAD: AVG 1.54152 MAX 1.59182 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25739 LDB: TIME 56816.4 LOAD: AVG 1.54152 MAX 1.59182 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25739 LDB: ============== END OF LOAD BALANCING =============== 56816.4 SMD 2440400 -26.4108 -1.21876 -18.9041 0 0 -8.46639 PRESSURE: 2440400 -11377.9 109.126 -394.175 109.126 -11400.5 -48.9395 -424.703 -31.8105 -13135.7 GPRESSURE: 2440400 733.717 79.4152 -92.1061 -51.1687 738.119 -48.9206 -37.0265 -174.941 -1001.27 PRESSAVG: 2440400 707.904 116.637 -142.422 116.637 443.274 26.5604 -180.196 46.5634 -1142.56 GPRESSAVG: 2440400 711.138 112.277 -138.063 121.529 436.278 26.1334 -178.373 40.8993 -1138.26 ENERGY: 2440400 6373.0486 12362.8095 5038.8426 230.6009 -113389.5692 1257.6916 2.1923 0.0000 35198.4876 -52925.8961 308.3873 -88124.3837 -52741.0803 309.3248 -11971.3774 156.8539 456619.8693 2.8722 3.0509 SMD 2440500 -26.2652 -1.55459 -19.2332 0 -0 14.3299 PRESSURE: 2440500 -11251.9 371.26 -562.429 371.26 -12082 108.546 -588.993 121.238 -12832.5 GPRESSURE: 2440500 965.119 176.616 -234.574 87.0137 571.907 12.2241 -178.754 -109.307 -873.542 PRESSAVG: 2440500 837.565 167.994 -39.6672 167.994 477.148 -1.06804 -64.8627 15.0466 -1276.13 GPRESSAVG: 2440500 831.572 176.492 -38.0676 168.815 475.411 -5.01364 -70.0499 17.8985 -1274.61 ENERGY: 2440500 6454.1639 12226.2118 5029.1720 242.7306 -113274.4611 1238.3720 1.5651 0.0000 35168.2306 -52914.0151 308.1222 -88082.2456 -52733.5680 309.6173 -12055.4522 221.1614 456040.9522 12.8618 10.7925 SMD 2440600 -25.6542 -1.76444 -19.1785 0 -0 10.4594 PRESSURE: 2440600 -11163.3 -37.1725 -354.173 -37.1725 -11794.5 182.503 -376.045 192.395 -13344.9 GPRESSURE: 2440600 1070.04 -229.854 -65.9989 -58.2458 479.407 175.674 -243.969 222.489 -1505.65 PRESSAVG: 2440600 789.448 15.8563 -138.581 15.8563 359.487 20.8771 -165.086 33.9346 -1136.76 GPRESSAVG: 2440600 792.819 10.308 -131.97 17.7894 355.652 33.3325 -159.457 33.314 -1135.79 ENERGY: 2440600 6427.6371 12235.8235 5022.9110 247.6669 -113360.3498 1308.1570 0.9828 0.0000 35145.8597 -52971.3119 307.9262 -88117.1716 -52790.1806 308.5841 -12100.9076 14.5981 456712.7578 4.0598 4.2273 SMD 2440700 -25.4953 -1.79122 -19.0021 0 0 -1.87161 PRESSURE: 2440700 -11801.4 304.447 -456.745 304.447 -12410.6 218.427 -475.304 225.39 -13634.1 GPRESSURE: 2440700 307.051 77.0511 -177.046 247.749 -69.234 233.995 -123.684 310.814 -1505.72 PRESSAVG: 2440700 935.506 96.5613 -179.988 96.5613 398.733 67.0884 -200.163 74.8682 -1272.79 GPRESSAVG: 2440700 933.634 100.807 -184.199 90.518 405.962 52.7192 -202.46 71.8154 -1279.36 ENERGY: 2440700 6370.8243 12369.2003 5107.9118 269.5575 -113352.4940 1165.9324 0.7005 0.0000 35157.3729 -52910.9942 308.0270 -88068.3672 -52724.9646 309.7042 -12615.3532 -422.6356 457453.5874 20.4835 20.0800 SMD 2440800 -26.1281 -1.93055 -18.9575 0 0 -5.03933 PRESSURE: 2440800 -11508.5 53.6115 -552.56 53.6115 -11955.7 506.91 -565.277 500.452 -13478.3 GPRESSURE: 2440800 622.186 -147.243 -219.664 19.9802 283.984 438.086 -332.266 501.43 -1003.98 PRESSAVG: 2440800 874.384 142.968 -192.283 142.968 294.343 123.266 -208.926 120.036 -1165.63 GPRESSAVG: 2440800 881.678 138.428 -190.785 141.801 293.407 133.182 -204.827 116.676 -1157.45 ENERGY: 2440800 6369.4079 12249.0924 5115.5468 239.7527 -113376.8194 1174.4952 0.5229 0.0000 35282.0408 -52945.9607 309.1193 -88228.0015 -52760.1756 309.2278 -12314.1862 -32.6046 457157.5423 1.0324 5.8775 SMD 2440900 -26.5459 -1.66449 -18.5699 0 0 -32.0364 PRESSURE: 2440900 -11372.7 401.578 -30.1488 401.578 -12025.1 197.529 -50.759 181.854 -13415.4 GPRESSURE: 2440900 730.46 263.013 19.5795 252.315 223.706 95.1289 151.942 206.947 -1218.37 PRESSAVG: 2440900 871.947 101.309 -117.594 101.309 209.013 73.5547 -135.698 65.5467 -1149.01 GPRESSAVG: 2440900 866.647 106.069 -118.672 111.999 212.724 76.5246 -138.534 73.3778 -1155.41 ENERGY: 2440900 6433.5073 12223.4242 5092.4995 250.8699 -113461.8875 1222.5068 1.7510 0.0000 35263.7979 -52973.5309 308.9595 -88237.3288 -52787.3590 308.9013 -12271.0884 -88.0669 457047.2004 -22.6818 -25.3473 SMD 2441000 -26.6941 -1.44521 -18.2933 0 0 -51.327 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2441000 -11132.8 112.868 -467.812 112.868 -11760.9 -78.7117 -480.846 -97.674 -12759 GPRESSURE: 2441000 1204.23 -269.989 -311.577 27.0497 846.749 -126.872 -288.559 -50.1488 -730.326 PRESSAVG: 2441000 815.316 98.1697 -201.665 98.1697 341.548 29.9672 -208.132 8.64793 -1155.55 GPRESSAVG: 2441000 827.446 93.8556 -197.795 85.6617 331.785 23.7196 -196.1 15.6941 -1154.82 TIMING: 2441000 CPU: 56788.3, 0.0232375/step Wall: 56788.3, 0.0232375/step, 22.9729 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2441000 6347.9014 12214.9448 5076.5820 239.5710 -113642.7613 1546.1842 1.6925 0.0000 35235.5477 -52980.3378 308.7120 -88215.8854 -52795.3379 309.4698 -11884.2394 440.2182 457148.7299 0.4387 1.4711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2441000 WRITING COORDINATES TO DCD FILE AT STEP 2441000 WRITING COORDINATES TO RESTART FILE AT STEP 2441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2441000 FINISHED WRITING RESTART VELOCITIES SMD 2441100 -26.5254 -1.47344 -17.7865 0 0 -86.6022 PRESSURE: 2441100 -11481.6 158.318 -447.654 158.318 -12304.4 29.4385 -466.106 22.6746 -13796.5 GPRESSURE: 2441100 520.119 77.919 -172.075 -79.5543 -153.397 -78.4517 -162.279 -120.203 -1577.84 PRESSAVG: 2441100 812.744 97.976 -92.6897 97.976 304.435 -110.903 -108.125 -123.313 -1035.32 GPRESSAVG: 2441100 800.014 100.172 -98.1753 95.7578 312.417 -111.507 -111.337 -130.904 -1031.34 ENERGY: 2441100 6507.1077 12335.3002 5017.9133 254.9182 -113590.2534 1356.1240 1.8101 0.0000 35236.5221 -52880.5578 308.7205 -88117.0799 -52697.6434 310.0424 -12527.4787 -403.7048 457364.7862 27.2852 27.0306 SMD 2441200 -26.3505 -1.75861 -17.8746 0 0 -80.552 PRESSURE: 2441200 -10884.2 -12.608 -125.47 -12.608 -11406.2 -224.646 -153.051 -238.058 -12046.6 GPRESSURE: 2441200 1231.82 -60.4603 76.5401 6.93335 996.52 -6.22956 43.8653 -18.5693 -58.9375 PRESSAVG: 2441200 839.024 100.275 -101.475 100.275 383.175 -35.0342 -123.016 -44.0591 -1192.89 GPRESSAVG: 2441200 840.861 97.7774 -99.8906 116.564 384.117 -31.5924 -130.079 -43.5792 -1199.68 ENERGY: 2441200 6361.8617 12128.0042 5109.7735 256.9159 -113277.7110 1285.0780 3.5914 0.0000 35246.6568 -52885.8295 308.8093 -88132.4863 -52696.3238 309.7422 -11445.6893 723.1337 457147.8623 9.7683 8.4341 SMD 2441300 -26.322 -1.40732 -18.5427 0 0 -34.2046 PRESSURE: 2441300 -11306 424.629 -311.789 424.629 -12224.8 -234.87 -354.432 -256.045 -13313 GPRESSURE: 2441300 793.477 310.697 -3.63178 124.002 381.26 -27.8524 -20.1416 -253.906 -1168.66 PRESSAVG: 2441300 863.706 124.095 -98.5152 124.095 211.788 19.7154 -135.613 2.17131 -1154.38 GPRESSAVG: 2441300 871.862 131.858 -93.652 112.879 215.658 19.6869 -132.62 3.31365 -1159.7 ENERGY: 2441300 6468.9576 12248.0615 5127.8359 263.0036 -113420.9491 1258.1044 6.2824 0.0000 35189.5068 -52859.1970 308.3086 -88048.7038 -52674.2880 309.2446 -12281.2719 2.0262 458235.2461 -26.2959 -24.0584 SMD 2441400 -26.4816 -1.77207 -18.8307 0 0 -14.2646 PRESSURE: 2441400 -11412.4 559.774 105.786 559.774 -12303.1 33.6899 64.5904 21.9697 -13887.1 GPRESSURE: 2441400 552.05 197.102 176.169 310.102 13.8317 128.368 11.4886 122.784 -1436.39 PRESSAVG: 2441400 871.021 93.0004 -31.466 93.0004 309.703 -7.69946 -77.2109 -23.9139 -1123.13 GPRESSAVG: 2441400 855.862 91.4718 -32.7548 93.4959 300.154 -14.4708 -84.9446 -24.1226 -1108.18 ENERGY: 2441400 6487.7739 12125.9204 5113.4271 254.5642 -113182.3157 1164.5952 4.9615 0.0000 35185.9393 -52845.1342 308.2773 -88031.0734 -52658.3637 308.7185 -12534.2009 -290.1712 457569.1956 19.1964 15.9446 SMD 2441500 -26.795 -2.57754 -18.7638 0 0 -18.9835 PRESSURE: 2441500 -10758.2 309.269 147.202 309.269 -11536.8 530.358 100.77 528.009 -13509.5 GPRESSURE: 2441500 1002.06 172.276 151.722 260.925 528.561 362.588 99.4777 211.232 -1265.85 PRESSAVG: 2441500 849.189 69.799 -66.7963 69.799 306.001 -7.72435 -111.2 -13.8556 -1200.4 GPRESSAVG: 2441500 853.766 69.3775 -68.7175 76.331 295.858 -0.343871 -106.534 -15.6055 -1208.9 ENERGY: 2441500 6341.8479 12321.9460 5098.2572 265.5856 -113053.6797 1080.7592 4.6777 0.0000 35147.2896 -52793.3164 307.9387 -87940.6059 -52608.3011 308.6784 -11934.8274 88.2576 458151.9582 -15.0704 -19.7586 SMD 2441600 -27.0993 -2.98298 -18.6199 0 0 -29.049 PRESSURE: 2441600 -11125.9 189.347 -282.987 189.347 -11451.1 -351.753 -320.223 -347.58 -13260.7 GPRESSURE: 2441600 1019.18 70.4267 -139.379 157.675 864.7 -303.12 -333.889 -397.051 -833.165 PRESSAVG: 2441600 786.911 35.1689 -85.1347 35.1689 380.23 -43.771 -128.451 -40.7823 -1177.12 GPRESSAVG: 2441600 787.498 35.6594 -88.0428 28.2768 390.944 -46.2952 -129.23 -33.0419 -1175.18 ENERGY: 2441600 6385.4538 12197.5199 5103.6597 254.1759 -113696.0649 1533.4693 3.6543 0.0000 35394.1345 -52823.9975 310.1014 -88218.1320 -52635.4251 309.6976 -11945.9008 350.2378 456911.3213 -3.3268 1.0860 SMD 2441700 -27.3211 -2.86476 -18.3072 0 0 -50.8438 PRESSURE: 2441700 -11510.2 184.403 -278.246 184.403 -12148.4 -221.254 -311.11 -227.6 -13342.5 GPRESSURE: 2441700 236.365 137.543 -148.324 32.2374 208.054 -314.031 -304.649 -102.473 -1239.57 PRESSAVG: 2441700 756.889 62.2129 -114.631 62.2129 314.077 -4.11259 -148.109 -5.79797 -1115.26 GPRESSAVG: 2441700 761.574 61.2261 -115.385 70.6038 319.362 3.23094 -139.948 -10.4462 -1116.83 ENERGY: 2441700 6447.1835 12301.4422 5065.7100 260.4416 -113283.7461 1055.0857 4.6836 0.0000 35390.4160 -52758.7835 310.0688 -88149.1995 -52571.0642 310.3589 -12333.7246 -265.0493 457925.4385 -14.7635 -11.9641 SMD 2441800 -26.8143 -2.31832 -18.1412 0 0 -62.4473 PRESSURE: 2441800 -11086.7 174.14 -42.589 174.14 -12044.4 -170.259 -74.3076 -182.253 -13523.7 GPRESSURE: 2441800 778.207 39.1186 -74.4394 156.822 161.503 -287.617 -28.9465 -217.504 -1381.27 PRESSAVG: 2441800 750.21 88.3826 -14.872 88.3826 373.997 -4.39463 -49.6236 -11.2059 -1155.71 GPRESSAVG: 2441800 750.349 92.8567 -17.5003 80.397 360.106 -14.8779 -55.6525 -12.767 -1149.57 ENERGY: 2441800 6483.0470 12334.4002 5099.4696 258.3837 -113409.1590 1262.3025 3.2108 0.0000 35225.1233 -52743.2219 308.6206 -87968.3453 -52559.8821 309.1833 -12218.2874 -147.1859 457342.8354 -10.5000 -13.0388 SMD 2441900 -26.1527 -1.6266 -18.4409 0 0 -41.6949 PRESSURE: 2441900 -11419.6 -10.2095 -80.5047 -10.2095 -12143.3 203.62 -98.4034 197.876 -12872.6 GPRESSURE: 2441900 766.499 -155.11 21.1537 -13.1626 245.579 136.342 -173.459 131.484 -999.876 PRESSAVG: 2441900 773.491 31.4291 -77.265 31.4291 288.856 -28.2342 -101.709 -36.4464 -1068.88 GPRESSAVG: 2441900 766.743 22.5381 -67.8729 28.4467 303.178 -21.0738 -113.104 -30.7553 -1073.71 ENERGY: 2441900 6462.6738 12327.0301 5062.7690 242.0932 -113177.8075 1192.1663 1.6097 0.0000 35080.7244 -52808.7410 307.3555 -87889.4654 -52627.0288 309.3664 -12145.1688 4.0673 457827.3460 -2.1782 -1.2620 SMD 2442000 -26.2792 -1.79173 -18.3353 0 0 -49.1007 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2442000 -11737.4 390.755 94.7077 390.755 -12745.4 -87.6165 68.203 -95.5092 -13374.8 GPRESSURE: 2442000 357.568 291.324 226.98 56.686 -164.56 96.2604 -68.428 52.0823 -1339.44 PRESSAVG: 2442000 839.974 -47.0144 -21.9187 -47.0144 394.845 34.1268 -45.6798 29.8122 -1165.7 GPRESSAVG: 2442000 838.821 -46.2477 -31.9319 -30.3076 392.326 28.6474 -41.9976 28.8447 -1164.35 TIMING: 2442000 CPU: 56811.7, 0.0233325/step Wall: 56811.7, 0.0233325/step, 23.0603 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2442000 6401.0366 12236.7640 5017.2747 240.3182 -113370.1652 1174.2072 2.4152 0.0000 35370.0468 -52928.1025 309.8904 -88298.1493 -52738.3567 309.2220 -12619.1889 -382.1434 456929.7906 23.0386 22.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2442000 WRITING COORDINATES TO DCD FILE AT STEP 2442000 WRITING COORDINATES TO RESTART FILE AT STEP 2442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2442000 FINISHED WRITING RESTART VELOCITIES SMD 2442100 -26.6141 -2.22153 -18.1296 0 0 -63.4627 PRESSURE: 2442100 -10731.1 -20.0262 -244.305 -20.0262 -11534 -258.756 -287.802 -263.048 -13116.6 GPRESSURE: 2442100 1000.06 -130.212 -276.616 -141.022 667.39 -84.1363 -297.138 -19.3942 -991.208 PRESSAVG: 2442100 759.868 41.8241 -28.2656 41.8241 386.227 -34.0866 -62.188 -40.7218 -1192.36 GPRESSAVG: 2442100 759.181 51.5818 -19.4304 35.5907 378.879 -28.4341 -57.987 -44.7177 -1194.17 ENERGY: 2442100 6355.6621 12351.2027 5046.9452 254.9810 -113417.2469 1179.5042 3.6735 0.0000 35234.0096 -52991.2685 308.6985 -88225.2781 -52810.1230 309.5751 -11793.9313 225.4133 457371.1509 -15.4224 -18.7037 SMD 2442200 -27.0738 -2.47174 -18.2615 0 0 -54.3677 PRESSURE: 2442200 -11110.3 22.7544 -168.419 22.7544 -12281.6 116.039 -212.943 119.301 -13552.6 GPRESSURE: 2442200 725.989 35.9109 -87.3262 44.5067 81.653 158.189 17.6295 131.466 -1380.35 PRESSAVG: 2442200 777.831 -8.22389 -48.3259 -8.22389 297.387 8.35555 -95.9432 7.86735 -1126.05 GPRESSAVG: 2442200 784.81 -3.45064 -53.8293 -8.35224 300.48 11.7704 -88.809 12.6035 -1124.91 ENERGY: 2442200 6503.0912 12221.4152 5081.7167 255.6055 -113561.5211 1274.3267 3.7912 0.0000 35185.2741 -53036.3005 308.2715 -88221.5746 -52849.7608 309.0640 -12314.8177 -190.9036 457318.1468 -16.9441 -13.2076 SMD 2442300 -27.0063 -2.57395 -18.0465 0 0 -69.3775 PRESSURE: 2442300 -11149.3 -11.8917 -283.785 -11.8917 -12415.4 -150.439 -318.594 -145.968 -13181.9 GPRESSURE: 2442300 897.371 -113.87 -43.0454 -209.023 228.844 53.5625 -192.379 115.309 -965.719 PRESSAVG: 2442300 882.732 30.8613 52.9306 30.8613 367.531 2.04113 13.7393 8.54404 -1213.56 GPRESSAVG: 2442300 885.164 24.103 46.3163 39.7301 367.914 2.46849 6.44294 4.57138 -1206.78 ENERGY: 2442300 6407.4668 12249.5134 5105.2170 261.6498 -113638.0994 1335.5197 2.9859 0.0000 35223.0492 -53052.6977 308.6025 -88275.7469 -52865.5948 308.9098 -12248.8641 53.4985 457370.0682 12.2329 15.4339 SMD 2442400 -26.5576 -3.01782 -18.3204 0 0 -50.4167 PRESSURE: 2442400 -11388 154.875 -358.198 154.875 -12203.4 -371.908 -399.947 -368.303 -13370.5 GPRESSURE: 2442400 765.05 222.31 -153.377 282.699 362.966 -232.93 -212.853 -144.082 -1173.29 PRESSAVG: 2442400 844.465 102.513 -96.0449 102.513 332.729 -18.565 -133.332 -14.6131 -1151.53 GPRESSAVG: 2442400 846.85 98.622 -95.2017 99.8822 329.009 -29.3362 -129.605 -7.98742 -1158.11 ENERGY: 2442400 6383.6653 12323.9328 5042.5364 243.9448 -113595.1530 1456.8692 3.6014 0.0000 35195.3065 -52945.2965 308.3594 -88140.6030 -52754.1060 309.1414 -12320.6268 -15.0925 457477.5985 8.5535 5.9167 SMD 2442500 -25.649 -2.71706 -18.2111 0 0 -58.0776 PRESSURE: 2442500 -11503.3 56.0603 -129.057 56.0603 -12696.4 -71.8794 -162.635 -67.1999 -13270.7 GPRESSURE: 2442500 460.292 69.111 -86.9641 -63.7249 -294.526 20.6685 -158.02 3.31887 -1272.1 PRESSAVG: 2442500 936.175 29.7949 14.4643 29.7949 275.844 -72.4003 -24.0544 -72.6311 -1226.33 GPRESSAVG: 2442500 932.567 30.4246 27.0996 16.4043 275.134 -70.5947 -26.2892 -69.9392 -1231.01 ENERGY: 2442500 6408.7843 12201.1088 5016.0826 263.0783 -113346.9063 1214.0734 2.4088 0.0000 35365.6513 -52875.7190 309.8518 -88241.3702 -52690.5779 309.8959 -12490.1371 -368.7773 457780.0719 -4.7717 -7.7700 SMD 2442600 -25.2796 -2.25441 -18.059 0 0 -68.7121 PRESSURE: 2442600 -10758 -274.934 34.9781 -274.934 -11298.1 157.182 12.7059 150.815 -13355.9 GPRESSURE: 2442600 1410.7 -316.984 -76.2296 -255.46 1034.92 51.9029 -11.5961 -5.38058 -1193.97 PRESSAVG: 2442600 1018.1 51.1641 -64.4314 51.1641 422.731 30.7185 -91.4989 27.7184 -1316.64 GPRESSAVG: 2442600 1015.31 53.7218 -67.0308 44.5584 424.46 28.8372 -86.2861 22.7128 -1318.08 ENERGY: 2442600 6510.4736 12267.4047 5102.6533 258.5577 -113391.2056 1379.5765 2.2058 0.0000 35048.9598 -52821.3741 307.0772 -87870.3340 -52640.8722 309.1049 -11803.9957 417.2177 457007.9145 41.3961 40.5649 SMD 2442700 -25.4098 -2.73514 -17.9436 0 0 -76.7987 PRESSURE: 2442700 -11458.8 126.511 -222.607 126.511 -11778.3 370.612 -249.654 372.588 -13741.1 GPRESSURE: 2442700 618.592 234.51 -153.491 -34.554 387.27 247.532 -295.087 281.54 -1595.84 PRESSAVG: 2442700 900.475 14.8618 -79.1024 14.8618 440.277 27.3272 -104.778 24.6583 -1316.38 GPRESSAVG: 2442700 898.649 8.11938 -86.5944 28.9722 443.539 27.8786 -107.67 21.4994 -1314.61 ENERGY: 2442700 6402.0616 12234.5982 5023.7208 255.1069 -113311.6506 1147.2110 2.9299 0.0000 35418.1065 -52827.9156 310.3114 -88246.0221 -52637.3886 309.1432 -12326.0812 -196.6604 456539.2436 8.1231 9.1929 SMD 2442800 -26.2505 -2.80244 -18.0046 0 0 -72.6349 PRESSURE: 2442800 -10473.7 -26.2323 156.207 -26.2323 -11816.2 -135.669 119.83 -135.122 -12841.4 GPRESSURE: 2442800 1352.63 -170.909 205.313 -39.7381 329.286 -83.4817 21.5907 -140.18 -900.814 PRESSAVG: 2442800 958.299 -3.93996 -66.762 -3.93996 324.815 -58.4639 -97.8231 -57.5602 -1302.95 GPRESSAVG: 2442800 949.664 2.14136 -60.3845 -2.73908 322.113 -55.5828 -101.356 -62.3273 -1294.43 ENERGY: 2442800 6527.9233 12286.8713 5042.4727 248.7133 -113525.0910 1312.5719 4.3483 0.0000 35296.1892 -52806.0010 309.2433 -88102.1902 -52623.0159 309.6048 -11710.4357 260.3660 456161.6026 -6.6114 -7.5512 SMD 2442900 -26.0284 -2.51128 -17.5402 0 0 -104.966 PRESSURE: 2442900 -11088.1 -108.825 -82.9052 -108.825 -11711.8 -213.152 -115.649 -215.42 -13539.2 GPRESSURE: 2442900 844.291 -102.185 4.95434 -4.44291 438.8 -195.521 -93.7306 -119.797 -1328.13 PRESSAVG: 2442900 883.093 -54.7615 -47.7973 -54.7615 395.04 -10.8039 -79.2448 -14.6166 -1253.75 GPRESSAVG: 2442900 892.54 -59.6673 -46.6316 -65.9278 399.749 -8.85411 -81.8227 -15.5532 -1256.26 ENERGY: 2442900 6418.1529 12331.5905 5056.9693 257.3052 -113609.9500 1357.5320 2.8670 0.0000 35366.9810 -52818.5520 309.8635 -88185.5330 -52627.5637 309.8417 -12113.0234 -15.0142 455573.1114 8.1294 12.0091 SMD 2443000 -25.3243 -2.27256 -17.6186 0 0 -99.5903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2443000 -11275 -46.3838 -187.017 -46.3838 -11793.7 91.3661 -223.62 85.4899 -13765.2 GPRESSURE: 2443000 706.958 -125.024 -85.197 -18.6509 404.58 88.5448 -88.8894 -30.343 -1415.38 PRESSAVG: 2443000 832.153 -23.2603 17.696 -23.2603 408.567 9.61077 -15.8379 3.91741 -1324.6 GPRESSAVG: 2443000 830.722 -17.2792 9.24215 -12.9419 404.008 7.02364 -18.1948 12.0193 -1315.6 TIMING: 2443000 CPU: 56835, 0.0233472/step Wall: 56835, 0.0233472/step, 23.0683 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2443000 6446.3244 12281.7769 5106.6663 242.7572 -113369.7052 1199.8496 3.4239 0.0000 35275.7788 -52813.1280 309.0644 -88088.9068 -52625.2729 309.9796 -12277.9543 -101.2816 455515.1394 -27.9606 -26.9556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2443000 WRITING COORDINATES TO DCD FILE AT STEP 2443000 WRITING COORDINATES TO RESTART FILE AT STEP 2443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2443000 FINISHED WRITING RESTART VELOCITIES SMD 2443100 -25.9235 -1.60499 -18.1163 0 0 -65.0843 PRESSURE: 2443100 -11632 -118.164 -185.208 -118.164 -12081.4 32.7661 -228.567 21.3208 -13377.4 GPRESSURE: 2443100 593.567 -216.684 -135.784 -69.033 345.334 -26.5294 -256.55 -4.99974 -1386.06 PRESSAVG: 2443100 826.413 -53.3081 -150.124 -53.3081 495.346 -47.694 -190.047 -58.2256 -1313.43 GPRESSAVG: 2443100 827.228 -48.199 -144.789 -65.8333 500.002 -55.9737 -189.411 -66.3946 -1319.22 ENERGY: 2443100 6490.0992 12242.2899 5051.5260 246.2125 -113343.8233 1187.7790 4.7300 0.0000 35322.8810 -52798.3057 309.4771 -88121.1866 -52608.3355 309.2425 -12363.6226 -149.0516 456088.0107 2.7764 2.6699 SMD 2443200 -26.8227 -1.59049 -18.7294 0 0 -22.5559 PRESSURE: 2443200 -11635.9 230.858 218.36 230.858 -12388.7 -68.875 199.761 -89.1054 -13462.5 GPRESSURE: 2443200 652.575 83.3049 262.574 292.232 172.285 -87.6461 126.211 -56.2787 -1384.17 PRESSAVG: 2443200 763.903 -17.8755 0.70016 -17.8755 352.853 -20.567 -35.111 -33.7282 -1064.8 GPRESSAVG: 2443200 769.086 -23.9591 -3.10082 -6.28646 347.148 -9.30173 -30.6845 -43.1677 -1076.06 ENERGY: 2443200 6437.2899 12258.0915 5050.2242 252.8228 -113464.4189 1167.0472 3.7272 0.0000 35395.3978 -52899.8183 310.1125 -88295.2161 -52706.1519 309.6465 -12495.7235 -186.4380 455475.0914 17.3193 13.3919 SMD 2443300 -26.7257 -1.89001 -19.2671 0 -0 14.7399 PRESSURE: 2443300 -10772.1 385.408 240.635 385.408 -12091.7 27.0494 218.889 6.95866 -13004 GPRESSURE: 2443300 1196.19 227.461 185.464 114.397 272.455 136.368 139.57 228.489 -787.166 PRESSAVG: 2443300 813.516 36.7051 53.2643 36.7051 355.409 -17.9987 37.0028 -37.7118 -1185.93 GPRESSAVG: 2443300 813.343 40.0402 61.2067 35.6831 358.16 -28.9323 36.6752 -24.5207 -1181.15 ENERGY: 2443300 6359.8592 12337.6562 5068.4835 244.1336 -113365.0200 1311.0858 4.2872 0.0000 35087.0539 -52952.4605 307.4109 -88039.5145 -52761.2240 308.8848 -11955.9141 227.1609 455592.4302 -5.6670 -3.2169 SMD 2443400 -26.9646 -1.93711 -19.3759 0 -0 22.2276 PRESSURE: 2443400 -11915.3 63.0148 54.0565 63.0148 -11867.9 -563.313 40.9993 -581.189 -13179.8 GPRESSURE: 2443400 248.706 -35.158 176.142 40.6198 334.486 -239.319 46.391 -202.579 -1002.5 PRESSAVG: 2443400 949.795 193.547 -66.7451 193.547 381.348 -46.2898 -85.1939 -65.7601 -1252.79 GPRESSAVG: 2443400 941.298 186.601 -69.1848 189.56 372.919 -44.8648 -88.1748 -64.3819 -1242.32 ENERGY: 2443400 6500.1002 12264.5803 5092.9293 236.3181 -113363.6898 1200.4779 2.6314 0.0000 35061.5502 -53005.1024 307.1875 -88066.6527 -52819.1064 308.8582 -12321.0434 -139.7703 456178.2474 26.1171 23.9653 SMD 2443500 -26.9371 -1.85305 -19.2378 0 -0 12.5641 PRESSURE: 2443500 -10868.1 398.653 -15.7314 398.653 -11217.4 -484.602 -11.6413 -504.722 -13264 GPRESSURE: 2443500 1445.24 260.093 58.1125 250.884 937.749 -263.511 150.321 -286.249 -913.853 PRESSAVG: 2443500 748.599 127.22 36.642 127.22 325.783 -37.7335 27.1139 -59.3165 -1173.5 GPRESSAVG: 2443500 754.067 127.3 40.0338 125.131 330.659 -28.8679 43.0058 -68.9431 -1180.67 ENERGY: 2443500 6345.3426 12176.1695 5010.4716 245.4569 -113276.6046 1340.4539 1.8570 0.0000 35148.5527 -53008.3004 307.9498 -88156.8531 -52825.2584 308.2711 -11783.1666 489.7126 455722.1913 -33.0403 -31.9803 SMD 2443600 -26.6056 -1.6229 -18.6671 0 0 -27.1605 PRESSURE: 2443600 -10902.5 572.759 -313.145 572.759 -11618.8 -148.625 -320.431 -156.789 -13010.7 GPRESSURE: 2443600 1022.8 377.159 -12.8018 485.317 379.399 23.1649 -256.663 -23.4059 -1071.4 PRESSAVG: 2443600 918.032 206.65 -31.0762 206.65 412.661 -83.41 -27.8016 -98.4391 -1321.51 GPRESSAVG: 2443600 919.189 207.398 -28.287 200.868 420.43 -93.402 -38.573 -92.3989 -1320.87 ENERGY: 2443600 6442.6718 12383.3711 5067.6535 254.7841 -113737.5943 1444.3068 1.3998 0.0000 35066.2520 -53077.1551 307.2287 -88143.4072 -52890.8663 307.9153 -11843.9910 110.2657 455569.8659 3.0601 6.2506 SMD 2443700 -26.0797 -1.30479 -18.4554 0 0 -41.9349 PRESSURE: 2443700 -11607.4 62.736 -248.136 62.736 -11933.9 -244.559 -258.677 -262.534 -13492.1 GPRESSURE: 2443700 547.758 63.1956 -177.752 63.3002 7.27445 -92.0476 -46.3388 -230.563 -1507.23 PRESSAVG: 2443700 753.581 166.305 31.0749 166.305 424.537 -33.5163 23.2283 -48.5769 -1161.34 GPRESSAVG: 2443700 755.256 161.598 23.1251 178.059 414.988 -28.5676 13.8989 -49.7407 -1161.19 ENERGY: 2443700 6387.3260 12238.6264 4982.4080 244.8630 -113213.1828 1107.0515 1.3489 0.0000 35217.8585 -53033.7006 308.5570 -88251.5590 -52841.6174 308.8271 -12344.4696 -317.3993 457103.6676 5.5935 3.0193 SMD 2443800 -26.1132 -1.22958 -18.9105 0 0 -10.3871 PRESSURE: 2443800 -11375 315.378 -45.5208 315.378 -12019.7 -26.7691 -63.9908 -46.153 -13511.6 GPRESSURE: 2443800 611.906 109.04 34.3643 144.807 294.328 -108.155 -44.0403 -309.987 -1451.48 PRESSAVG: 2443800 769.78 43.5362 -25.7167 43.5362 435.914 -40.6014 -40.6751 -60.7727 -1224.77 GPRESSAVG: 2443800 765.373 53.6719 -24.0406 38.7013 448.414 -34.0877 -36.0821 -61.8289 -1231.41 ENERGY: 2443800 6415.0255 12285.8399 5025.9455 236.2292 -113314.5045 1216.1696 2.2516 0.0000 35044.2113 -53088.8318 307.0356 -88133.0432 -52896.3725 308.5711 -12302.0897 -181.7490 458348.5256 -6.3577 -5.8748 SMD 2443900 -26.2969 -1.72503 -19.0391 0 0 -1.52312 PRESSURE: 2443900 -11417.5 674.226 693.217 674.226 -11676.5 -81.8246 686.191 -101.145 -13601.7 GPRESSURE: 2443900 832.732 91.6044 539.473 189.966 384.959 -66.4857 488.618 -215.292 -1420.73 PRESSAVG: 2443900 815.285 113.747 72.5971 113.747 409.683 7.4043 57.4926 -10.5748 -1237.05 GPRESSAVG: 2443900 818.673 103.472 70.5475 111.642 412.891 1.08569 60.4775 -9.81896 -1235.8 ENERGY: 2443900 6456.0822 12273.6946 5037.3517 243.8466 -113413.0432 1374.0665 1.1907 0.0000 35068.6763 -52958.1346 307.2499 -88026.8109 -52778.8841 308.1239 -12231.8908 -67.6806 458800.8805 -4.0263 -1.4136 SMD 2444000 -27.0249 -2.13769 -19.3327 0 -0 18.8079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2444000 -11443 558.065 -197.687 558.065 -11824.3 -73.7487 -209.593 -84.2002 -13121 GPRESSURE: 2444000 996.744 26.3298 -301.369 24.4599 541.503 -37.4079 -145.131 -7.48836 -706.631 PRESSAVG: 2444000 771.364 244.77 82.504 244.77 419.08 28.1206 69.2212 13.1226 -1211.88 GPRESSAVG: 2444000 780.912 250.384 92.4601 241.22 406.458 26.8433 64.6899 6.39139 -1204.71 TIMING: 2444000 CPU: 56858.3, 0.0233393/step Wall: 56858.3, 0.0233393/step, 23.054 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2444000 6446.5719 12147.3398 5052.3954 267.4972 -113638.3260 1461.9803 0.9946 0.0000 35323.6416 -52937.9053 309.4838 -88261.5468 -52749.7011 309.1737 -12129.4299 277.2052 457061.2718 -7.1454 -5.7804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2444000 WRITING COORDINATES TO DCD FILE AT STEP 2444000 WRITING COORDINATES TO RESTART FILE AT STEP 2444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2444000 FINISHED WRITING RESTART VELOCITIES SMD 2444100 -26.7504 -2.02192 -19.4046 0 -0 23.7321 PRESSURE: 2444100 -11238.7 610.342 -267.35 610.342 -12267.3 99.968 -290.696 94.3505 -13291.8 GPRESSURE: 2444100 992.182 263.389 -255.183 187.136 216.906 19.2924 -288.208 131.618 -1068.54 PRESSAVG: 2444100 761.383 172.903 37.7389 172.903 272.914 -91.8547 17.2828 -97.6898 -1075.01 GPRESSAVG: 2444100 760.155 170.372 35.0249 182.85 274.297 -92.4504 23.5644 -86.3299 -1080.99 ENERGY: 2444100 6355.2626 12379.1670 5038.2491 250.2896 -113504.1180 1323.5521 1.4788 0.0000 35196.4991 -52959.6198 308.3698 -88156.1188 -52767.9598 309.6079 -12265.9199 46.8500 457193.0915 -13.5705 -15.5112 SMD 2444200 -26.4768 -2.28397 -19.3745 0 -0 21.5738 PRESSURE: 2444200 -12104.5 60.0596 -292.979 60.0596 -11959 -274.782 -314.614 -279.653 -13427.4 GPRESSURE: 2444200 307.248 -77.4228 -248.302 -180.414 68.4068 -150.644 -106.922 -124.591 -1495.02 PRESSAVG: 2444200 755.867 83.6416 5.72832 83.6416 345.387 -95.5379 -19.8992 -97.3495 -1102.57 GPRESSAVG: 2444200 747.115 95.3284 17.8515 85.1827 353.165 -86.8117 -24.5327 -104.057 -1111.46 ENERGY: 2444200 6512.4732 12399.5953 5048.3920 235.3813 -113357.5181 1120.8653 1.2647 0.0000 35037.6776 -53001.8688 306.9783 -88039.5464 -52822.9343 308.9446 -12496.9492 -373.1218 456563.5784 -0.4373 -3.7283 LDB: ============= START OF LOAD BALANCING ============== 56907.4 LDB: ============== END OF LOAD BALANCING =============== 56907.4 SMD 2444300 -26.6688 -2.41365 -18.9596 0 0 -7.32428 PRESSURE: 2444300 -11750.1 97.5679 -73.3539 97.5679 -11892.1 48.9045 -102.6 37.0814 -12730.1 GPRESSURE: 2444300 779.34 126.851 -61.831 79.9467 263.641 54.3806 -192.667 -122.079 -917.204 PRESSAVG: 2444300 630.532 139.459 2.25348 139.459 364.009 12.4554 -22.9114 3.39929 -1044.26 GPRESSAVG: 2444300 632.941 132.378 -3.33446 135.15 358.408 12.1722 -19.9613 17.7915 -1034.01 ENERGY: 2444300 6395.6118 12200.8806 5048.2219 253.0215 -113254.0415 1152.9677 2.9006 0.0000 35169.7670 -53030.6703 308.1356 -88200.4373 -52849.6553 309.2901 -12124.1117 41.9255 455961.1118 -16.5725 -14.2211 LDB: ============= START OF LOAD BALANCING ============== 56909.8 LDB: TIME 56909.8 LOAD: AVG 1.53566 MAX 1.58666 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25353 LDB: TIME 56909.8 LOAD: AVG 1.53566 MAX 1.58666 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25353 LDB: ============== END OF LOAD BALANCING =============== 56909.8 SMD 2444400 -26.3771 -2.40406 -18.8714 0 0 -13.5181 PRESSURE: 2444400 -11358.3 261.329 -149.29 261.329 -11909.5 -104.692 -180.656 -112.755 -12921.6 GPRESSURE: 2444400 944.875 195.725 -104.407 277.088 264.287 -83.0817 -144.95 -235.296 -1156.33 PRESSAVG: 2444400 804.152 111.639 -76.2046 111.639 397.578 109.33 -104.986 94.207 -1182.58 GPRESSAVG: 2444400 806.789 111.95 -81.8365 117.661 397.956 107.142 -97.731 82.3422 -1189.2 ENERGY: 2444400 6547.4696 12213.3961 5034.4134 258.0987 -113635.4208 1284.9422 3.3827 0.0000 35293.7515 -52999.9667 309.2219 -88293.7182 -52817.4133 308.7855 -12063.1470 17.6095 455540.2848 6.3829 5.1832 SMD 2444500 -26.3558 -2.09936 -18.6746 0 0 -27.2662 PRESSURE: 2444500 -11813.5 148.189 132.124 148.189 -11655.1 -77.639 116.375 -80.9959 -13334.3 GPRESSURE: 2444500 407.369 -12.3666 232.649 69.3079 528.874 134.471 121.093 44.9681 -1248.31 PRESSAVG: 2444500 743.136 126.346 13.6801 126.346 301.709 -10.2758 -9.89246 -16.9275 -1054.5 GPRESSAVG: 2444500 740.494 130.066 9.49723 126.774 307.944 -9.58155 -22.7792 -26.7058 -1047.84 ENERGY: 2444500 6395.9951 12225.3254 4946.6796 253.5296 -113502.4961 1225.6071 2.8306 0.0000 35379.7586 -53072.7701 309.9754 -88452.5287 -52879.2986 308.9907 -12267.6463 -104.0239 456516.6863 -3.2171 0.2009 SMD 2444600 -26.2944 -1.82367 -18.1682 0 0 -62.5158 PRESSURE: 2444600 -11440.1 178.752 74.5214 178.752 -11723.1 127.94 58.6093 136.77 -13607.7 GPRESSURE: 2444600 1021.55 57.7738 17.3695 119.923 634.067 192.949 209.295 269.99 -1169.31 PRESSAVG: 2444600 762.977 105.289 37.8233 105.289 415.59 91.7715 22.5579 94.334 -1248.75 GPRESSAVG: 2444600 771.702 94.7916 41.8209 92.2458 413.36 85.9933 27.7133 100.297 -1251.08 ENERGY: 2444600 6374.7840 12209.5858 5039.3250 248.4805 -113504.5096 1377.4543 2.5451 0.0000 35214.6010 -53037.7340 308.5284 -88252.3350 -52848.6220 309.1551 -12256.9682 162.1021 455363.8186 -23.3927 -22.0054 SMD 2444700 -25.9462 -1.58402 -18.2811 0 0 -54.74 PRESSURE: 2444700 -11728.7 227.932 -231.754 227.932 -11638.2 285.529 -252.751 286.117 -14020 GPRESSURE: 2444700 645.008 179.733 -197.117 255.582 694.791 209.045 -316.188 196.068 -1528.84 PRESSAVG: 2444700 873.347 35.4371 2.51031 35.4371 490.804 75.5938 -14.9892 77.6866 -1285.53 GPRESSAVG: 2444700 867.1 38.0411 -4.64428 53.1666 493.3 74.2803 -14.5365 85.9522 -1279.73 ENERGY: 2444700 6385.3185 12260.6322 5036.6020 250.1277 -113597.0236 1261.6113 2.0989 0.0000 35419.8292 -52980.8037 310.3265 -88400.6330 -52796.4404 309.2562 -12462.3060 -63.0138 454543.9058 26.2079 26.8892 SMD 2444800 -25.8504 -1.52868 -18.7324 0 0 -23.4585 PRESSURE: 2444800 -11252.5 239.367 451.347 239.367 -11932.1 -40.3425 429.089 -46.1147 -13659 GPRESSURE: 2444800 994.919 162.348 290.275 139.52 435.199 -233.382 264.816 -254.628 -1262.28 PRESSAVG: 2444800 893.066 42.021 80.4067 42.021 374.634 102.491 58.6172 98.3447 -1293.38 GPRESSAVG: 2444800 885.775 46.3907 85.278 40.8248 377.618 106.137 59.5789 90.8631 -1297.04 ENERGY: 2444800 6304.0751 12247.0015 5058.1821 241.6512 -113638.3984 1373.5017 1.9095 0.0000 35433.3910 -52978.6863 310.4453 -88412.0773 -52788.4790 309.6892 -12281.2125 55.9475 455823.0643 -8.5603 -11.2157 SMD 2444900 -26.1425 -1.31483 -18.904 0 0 -11.6011 PRESSURE: 2444900 -11457.6 136.937 -33.534 136.937 -11843.8 408.678 -69.3373 405.608 -13292.3 GPRESSURE: 2444900 885.133 -87.7828 46.5751 -3.66211 572.207 232.197 95.8325 202.966 -1003.62 PRESSAVG: 2444900 766.532 59.4094 55.1524 59.4094 504.243 147.043 24.8275 145.252 -1244.45 GPRESSAVG: 2444900 764.597 61.0038 54.3603 45.6105 494.844 142.6 17.9464 138.86 -1242.45 ENERGY: 2444900 6443.6475 12181.0898 5034.0034 252.0989 -113389.0775 1331.7218 3.0340 0.0000 35216.2501 -52927.2321 308.5429 -88143.4822 -52739.5378 309.6979 -12197.8695 151.2389 456432.8142 8.7767 5.6640 SMD 2445000 -26.2403 -1.30554 -19.2264 0 -0 10.7247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2445000 -11562.4 68.6949 143.229 68.6949 -11501.7 425.681 106.872 429.53 -13648.9 GPRESSURE: 2445000 581.729 3.45252 31.8224 66.0902 440.745 339.862 19.2998 173.091 -1642.42 PRESSAVG: 2445000 744.743 81.9385 -19.8543 81.9385 426.659 125.276 -63.2551 125.475 -1198.42 GPRESSAVG: 2445000 746.704 81.4301 -18.8524 82.9983 421.666 132.094 -57.1662 131.656 -1199.72 TIMING: 2445000 CPU: 56881.7, 0.0233354/step Wall: 56881.7, 0.0233354/step, 23.0437 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2445000 6371.3544 12145.5697 5028.8246 253.3142 -113167.2123 1100.5169 2.0480 0.0000 35367.7228 -52897.8617 309.8700 -88265.5845 -52705.9895 310.0636 -12237.6665 -206.6484 457358.1413 -9.0051 -10.4507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2445000 WRITING COORDINATES TO DCD FILE AT STEP 2445000 WRITING COORDINATES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART VELOCITIES SMD 2445100 -26.0136 -1.30717 -19.3635 0 -0 20.1811 PRESSURE: 2445100 -11456.3 120.488 218.117 120.488 -11194.6 289.425 173.334 295.67 -12634.5 GPRESSURE: 2445100 678.344 200.424 100.809 50.6228 668.916 258.442 -25.2678 321.028 -673.533 PRESSAVG: 2445100 656.003 78.3729 -2.00113 78.3729 444.122 38.8025 -40.3437 42.498 -1226.73 GPRESSAVG: 2445100 651.866 80.7051 -3.99253 80.0847 444.189 37.1432 -46.5089 47.6569 -1230.17 ENERGY: 2445100 6383.3911 12332.1979 5032.7949 242.9968 -113495.5556 1205.6269 3.4246 0.0000 35426.6256 -52868.4978 310.3861 -88295.1234 -52686.1005 309.5146 -11761.7854 224.5756 457120.2243 -42.2028 -44.7036 SMD 2445200 -25.7054 -1.37105 -19.1384 0 -0 4.47706 PRESSURE: 2445200 -11438.9 -240.299 -35.8821 -240.299 -11553.3 269.41 -80.236 274.975 -13519.4 GPRESSURE: 2445200 609.514 -332.383 -72.2492 -416.379 319.104 232.783 -87.5853 175.391 -1470.05 PRESSAVG: 2445200 723.961 125.346 -16.5963 125.346 490.306 37.1082 -65.0538 42.188 -1220.35 GPRESSAVG: 2445200 730.055 121.089 -16.1989 123.947 497.975 32.577 -58.0428 40.8783 -1221.25 ENERGY: 2445200 6432.7549 12399.0184 5033.1400 254.5100 -112991.8628 993.9171 4.0198 0.0000 35058.5454 -52815.9573 307.1612 -87874.5027 -52631.5032 309.5922 -12170.5338 -180.4774 457352.5093 -2.0279 2.2597 SMD 2445300 -25.8892 -1.68661 -18.8756 0 0 -13.8552 PRESSURE: 2445300 -10956.7 -136.811 -16.7815 -136.811 -11461.6 -134.579 -57.0554 -128.146 -12717.9 GPRESSURE: 2445300 1146.15 53.566 20.4517 67.0229 663.86 115.561 -154.362 -252.967 -687.715 PRESSAVG: 2445300 813.817 -2.83919 -13.0566 -2.83919 318.467 -28.3079 -53.0251 -25.0377 -1194.05 GPRESSAVG: 2445300 818.354 -0.947151 -8.5322 -0.184049 322.969 -23.5982 -56.0835 -25.3127 -1188.14 ENERGY: 2445300 6474.3738 12206.3163 5020.5430 250.5486 -113555.4455 1461.3752 3.8410 0.0000 35225.6808 -52912.7669 308.6255 -88138.4477 -52729.6868 309.5556 -11712.0557 374.0995 456133.8736 -20.5898 -15.6049 SMD 2445400 -26.0141 -1.95147 -18.7048 0 0 -25.7926 PRESSURE: 2445400 -10798.4 199.064 -232.335 199.064 -11997.2 -408.817 -269.793 -402.551 -12990.7 GPRESSURE: 2445400 1257.66 140.191 -121.807 137.497 232.517 -168.927 -314.912 -235.733 -992.856 PRESSAVG: 2445400 921.576 -32.7059 21.1108 -32.7059 281.498 66.9215 -16.292 72.021 -1230.86 GPRESSAVG: 2445400 924.364 -40.5648 12.4564 -25.296 285.759 62.2358 -17.0241 70.5191 -1232.56 ENERGY: 2445400 6401.6983 12327.1787 5029.1807 243.4548 -113422.3572 1373.7799 4.1283 0.0000 35140.8834 -52902.0531 307.8826 -88042.9365 -52721.5396 309.2796 -11928.7430 165.7724 457496.5509 -9.2633 -7.4787 SMD 2445500 -26.1473 -2.49972 -18.2574 0 0 -56.9458 PRESSURE: 2445500 -11638.2 190.075 175.19 190.075 -12563 -431.607 132.668 -424.348 -13884.3 GPRESSURE: 2445500 685.193 152.888 189.419 21.9377 50.3877 -154.27 101.27 -318.143 -1629.85 PRESSAVG: 2445500 897.363 67.2515 57.1808 67.2515 368.644 -10.7618 16.9418 -4.43103 -1282.96 GPRESSAVG: 2445500 901.975 65.9086 59.6789 58.337 362.715 -6.95569 18.0927 -14.9307 -1286.21 ENERGY: 2445500 6425.9421 12216.2618 5082.1404 236.6269 -113216.3177 1013.2369 4.0589 0.0000 35246.7111 -52991.3397 308.8098 -88238.0508 -52802.6204 308.3591 -12695.1474 -298.0909 457234.9176 -5.6525 -7.1733 SMD 2445600 -26.2673 -2.81826 -18.3136 0 0 -53.1122 PRESSURE: 2445600 -10907.9 189.664 508.126 189.664 -12100.3 84.5093 466.056 87.6597 -13524 GPRESSURE: 2445600 1071.74 -59.8904 386.4 156.065 401.346 218.995 274.977 281.501 -1295.11 PRESSAVG: 2445600 1075.52 93.6731 44.0333 93.6731 219.828 -96.5902 -0.309697 -91.5085 -1159.12 GPRESSAVG: 2445600 1066.24 99.3114 44.2353 91.4094 213.117 -93.4009 -5.59586 -84.107 -1159.17 ENERGY: 2445600 6485.5846 12277.1567 5091.9703 248.9724 -113418.4693 1272.1014 4.7211 0.0000 35130.0195 -52907.9434 307.7874 -88037.9628 -52717.6923 309.4461 -12177.4126 59.3251 456518.2089 45.4104 40.0599 SMD 2445700 -26.1088 -2.69295 -18.6064 0 0 -32.8365 PRESSURE: 2445700 -10967.5 -273.705 -28.8824 -273.705 -11717.5 -332.568 -64.1316 -326.674 -13277.6 GPRESSURE: 2445700 1013.09 -313.86 9.00577 -158.009 634.272 -66.963 61.8152 -150.276 -1054.81 PRESSAVG: 2445700 901.329 101.14 117.861 101.14 281.197 -170.699 77.9319 -165.014 -1079.73 GPRESSAVG: 2445700 895.751 103.553 120.319 112.447 281.719 -176.917 90.4852 -154.46 -1078.88 ENERGY: 2445700 6405.8857 12353.7632 5034.3783 230.1820 -113201.3162 1211.8397 3.6296 0.0000 35089.8498 -52871.7879 307.4354 -87961.6377 -52686.3101 309.0432 -11987.5359 197.5154 456928.8769 34.2638 32.8625 SMD 2445800 -25.7408 -1.85996 -18.54 0 0 -37.5188 PRESSURE: 2445800 -11107.9 -106.666 6.10801 -106.666 -11815.1 -32.7675 -29.0558 -26.6921 -12735.4 GPRESSURE: 2445800 980.747 -78.0583 155.331 -64.9175 345.597 26.7632 114.483 -25.7807 -756.831 PRESSAVG: 2445800 753.411 -56.4322 19.6018 -56.4322 306.412 -72.1941 -17.1125 -64.6634 -1032.06 GPRESSAVG: 2445800 754.458 -64.0297 18.5235 -54.2046 305.939 -65.5695 -29.5428 -75.8681 -1028.54 ENERGY: 2445800 6398.0972 12269.2141 5026.2400 255.6439 -113163.0592 1228.8176 2.6981 0.0000 35190.5654 -52791.7830 308.3178 -87982.3484 -52606.0384 308.8580 -11886.1538 189.8379 456880.2005 9.2527 10.6203 SMD 2445900 -25.5564 -1.53046 -19.3876 0 -0 21.3051 PRESSURE: 2445900 -10918.7 72.2278 -646.156 72.2278 -11591.8 73.8661 -683.623 78.1714 -12632.4 GPRESSURE: 2445900 1030.85 181.885 -243.623 -57.5053 273.533 -30.5929 -288.231 -36.7092 -727.401 PRESSAVG: 2445900 700.346 -27.1627 -44.487 -27.1627 456.508 -116.692 -81.9238 -112.618 -1103.74 GPRESSAVG: 2445900 710.466 -23.8517 -41.2229 -31.6432 450.381 -119.711 -76.0664 -106.535 -1110.25 ENERGY: 2445900 6505.9910 12151.0156 5023.7089 250.2299 -113210.9739 1056.0736 1.8701 0.0000 35427.2845 -52794.8002 310.3918 -88222.0847 -52611.3386 309.3805 -11714.2857 192.3271 457686.0971 17.7047 16.8649 SMD 2446000 -26.3858 -1.36412 -19.4668 0 -0 26.7341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2446000 -11946.8 -292.683 -483.767 -292.683 -12354.1 -118.27 -524.806 -112.639 -13454 GPRESSURE: 2446000 281.096 -220.236 -388.78 -340.396 -286.177 -255.447 -294.096 -282.665 -1368.6 PRESSAVG: 2446000 714.5 37.8867 -37.7041 37.8867 266.856 -108.478 -75.7662 -101.442 -1040.67 GPRESSAVG: 2446000 714.741 40.8161 -35.7515 42.0195 269.3 -102.103 -72.6099 -113.39 -1029.89 TIMING: 2446000 CPU: 56905, 0.0233393/step Wall: 56905, 0.0233393/step, 23.0411 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2446000 6492.5472 12362.8810 5004.8073 232.8287 -113550.6666 1263.6225 2.2966 0.0000 35421.2392 -52770.4443 310.3389 -88191.6834 -52584.4573 309.5936 -12584.9539 -457.8923 457978.2924 -19.7718 -15.2815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2446000 WRITING COORDINATES TO DCD FILE AT STEP 2446000 WRITING COORDINATES TO RESTART FILE AT STEP 2446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2446000 FINISHED WRITING RESTART VELOCITIES SMD 2446100 -26.4129 -1.27345 -19.0034 0 0 -5.53294 PRESSURE: 2446100 -11168.3 357.945 -436.107 357.945 -11791.7 27.8574 -467.456 35.7669 -12784.1 GPRESSURE: 2446100 1087.94 366.044 -261.645 301.523 463.135 -80.1004 -91.9663 -158.45 -906.628 PRESSAVG: 2446100 805.248 26.8037 -37.2032 26.8037 353.657 -61.9603 -54.6689 -65.84 -1066.85 GPRESSAVG: 2446100 803.341 28.1296 -54.0341 27.2764 363.777 -74.0657 -60.9429 -48.953 -1067.29 ENERGY: 2446100 6464.6949 12285.1570 5040.3472 237.5587 -113208.1549 1191.9922 2.1843 0.0000 35217.4291 -52768.7915 308.5532 -87986.2206 -52578.8147 309.3671 -11914.6671 214.8152 457222.5970 30.6866 33.2775 SMD 2446200 -25.7901 -1.55369 -18.3567 0 0 -50.5288 PRESSURE: 2446200 -12009.9 398.015 -212.925 398.015 -12020.1 -415.376 -234.319 -408.798 -13359.4 GPRESSURE: 2446200 452.526 174.884 -106.271 345.829 93.3855 -178.216 38.6523 -355.579 -1088.25 PRESSAVG: 2446200 710.571 83.7416 -3.87285 83.7416 385.625 -136.618 -30.7058 -132.798 -988.218 GPRESSAVG: 2446200 709.952 83.7552 12.8939 75.2366 374.268 -123.251 -24.8262 -143.374 -996.288 ENERGY: 2446200 6476.4927 12132.2912 5050.4956 237.9273 -113187.8249 1271.4594 1.0573 0.0000 35306.1846 -52711.9167 309.3308 -88018.1013 -52522.2295 308.8250 -12463.1377 -180.7807 457375.4537 35.9927 29.3108 SMD 2446300 -25.663 -2.19778 -17.9462 0 0 -79.123 PRESSURE: 2446300 -11474.8 -29.87 -125.416 -29.87 -11585.5 -56.8451 -150.594 -59.6101 -13181.4 GPRESSURE: 2446300 757.807 31.1509 -78.8156 45.3692 539.334 -36.479 -101.24 -73.9705 -807.96 PRESSAVG: 2446300 724.144 34.5318 40.9293 34.5318 390.399 -196.905 19.4966 -194.459 -1142.94 GPRESSAVG: 2446300 722.376 43.8497 27.2898 33.6383 390.335 -195.928 18.1139 -196.635 -1144 ENERGY: 2446300 6431.3287 12244.9671 5035.5296 252.3735 -113535.9632 1582.5793 1.8460 0.0000 35372.0359 -52615.3032 309.9078 -87987.3391 -52429.6037 310.2916 -12080.6020 163.0604 457022.3071 -9.4653 -10.4304 SMD 2446400 -25.8947 -2.46161 -17.7217 0 0 -94.7883 PRESSURE: 2446400 -11118.7 30.4631 -226.23 30.4631 -11489.2 -273.894 -252.185 -289.459 -12908.4 GPRESSURE: 2446400 709.301 -18.7429 -337.29 161.92 617.172 -130.866 -203.751 -189.867 -961.723 PRESSAVG: 2446400 812.06 15.5587 -18.4099 15.5587 517.438 -91.8269 -45.6295 -99.5376 -1273.05 GPRESSAVG: 2446400 803.112 13.1043 -15.629 27.0095 523.219 -100.768 -38.7467 -81.8433 -1270.85 ENERGY: 2446400 6378.3790 12247.4810 5043.4886 270.9759 -113201.2274 1251.0601 3.7793 0.0000 35403.3292 -52602.7343 310.1820 -88006.0635 -52416.5724 310.2574 -11838.7649 121.5833 457753.0597 18.8173 18.4943 SMD 2446500 -25.9443 -2.68788 -17.7986 0 0 -89.5183 PRESSURE: 2446500 -11093.7 -29.5466 -371.862 -29.5466 -12009.5 36.0189 -407.467 34.5653 -13725 GPRESSURE: 2446500 728.876 24.8424 -83.7382 -31.0582 509.085 161.579 -347.223 42.9558 -1668.27 PRESSAVG: 2446500 820.89 80.7162 -46.0824 80.7162 409.597 -47.4111 -77.3098 -58.6109 -1272.7 GPRESSAVG: 2446500 827.506 72.1951 -33.3283 69.822 415.303 -38.9805 -91.1049 -75.1458 -1278.38 ENERGY: 2446500 6543.8268 12259.6002 5032.9157 271.1940 -113419.9109 1356.2971 3.9552 0.0000 35410.0012 -52542.1208 310.2404 -87952.1220 -52359.4274 310.2600 -12276.0660 -143.4373 458567.7905 -14.0708 -11.8571 SMD 2446600 -25.6398 -2.52061 -18.2084 0 0 -61.1168 PRESSURE: 2446600 -11008.9 -69.2537 -287.929 -69.2537 -11412.5 6.75422 -322.484 6.82381 -13026.3 GPRESSURE: 2446600 801.33 -21.4431 -185.509 54.5797 677.641 66.4935 -208.224 6.48356 -837.47 PRESSAVG: 2446600 768.232 0.586149 -125.122 0.586149 328.109 -79.2499 -162.24 -80.5659 -1063.39 GPRESSAVG: 2446600 767.504 -7.05894 -123.054 1.36668 320.436 -84.1354 -152.008 -77.9822 -1058.52 ENERGY: 2446600 6475.3369 12249.7198 5099.4630 280.0321 -113201.0286 1170.0467 2.6881 0.0000 35374.5542 -52549.1878 309.9298 -87923.7420 -52359.6852 310.7900 -11815.8896 213.8337 457698.0735 10.9840 9.8068 SMD 2446700 -26.1732 -2.32625 -18.6635 0 0 -29.5616 PRESSURE: 2446700 -10997.9 -14.3698 -152.511 -14.3698 -11310 -137.493 -182.855 -135.561 -12471.4 GPRESSURE: 2446700 1057.25 171.374 -157.691 -120.028 832.135 -48.1964 -192.518 -143.681 -373.717 PRESSAVG: 2446700 771.69 1.26236 -82.4702 1.26236 336.901 -15.074 -112.561 -15.705 -1068.54 GPRESSAVG: 2446700 780.042 13.1106 -91.2043 9.54398 336.149 -18.9666 -116.14 -10.1849 -1059.25 ENERGY: 2446700 6410.7534 12179.9088 4958.1863 277.3726 -113385.2548 1652.2726 2.0654 0.0000 35341.6826 -52563.0131 309.6418 -87904.6957 -52380.6277 310.4477 -11593.0916 505.2227 456347.1848 13.3517 18.9800 SMD 2446800 -26.3243 -2.16139 -19.0384 0 0 -3.58213 PRESSURE: 2446800 -10980.1 443.387 -212.029 443.387 -11704.4 156.662 -240.949 159.075 -12570.5 GPRESSURE: 2446800 962.957 215.529 280.696 169.935 633.627 239.476 136.208 254.337 -481.212 PRESSAVG: 2446800 808.694 18.6912 -77.6694 18.6912 412.962 -109.471 -106.444 -106.812 -1207.07 GPRESSAVG: 2446800 806.516 5.02699 -72.5771 16.9467 412.973 -101.896 -113.153 -112.529 -1219.62 ENERGY: 2446800 6400.0922 12300.1059 5033.1077 257.3295 -113550.9713 1575.8188 2.0559 0.0000 35277.7562 -52704.7053 309.0818 -87982.4615 -52518.9613 310.9573 -11751.6940 371.7908 456782.5077 4.8632 -0.0445 SMD 2446900 -26.0759 -2.00212 -19.0398 0 0 -3.55859 PRESSURE: 2446900 -11338 268.819 -174.279 268.819 -12052.2 -8.652 -211.919 -5.45368 -13444.2 GPRESSURE: 2446900 885.078 80.6741 230.913 150.029 250.15 72.4876 106.031 179.417 -1051.56 PRESSAVG: 2446900 809.548 12.0771 -66.8438 12.0771 358.474 18.2128 -99.5974 20.9175 -1182.85 GPRESSAVG: 2446900 819.21 22.0266 -71.7604 -1.4315 356.984 16.0948 -98.6528 20.2665 -1185.36 ENERGY: 2446900 6384.0367 12227.8105 4989.5693 262.1321 -113401.4127 1408.4711 3.7322 0.0000 35369.6394 -52756.0216 309.8868 -88125.6609 -52569.1900 310.2807 -12278.1662 27.8898 458159.4382 -4.9421 -3.0566 SMD 2447000 -26.0732 -1.56428 -18.9659 0 0 -8.76019 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2447000 -11825.5 -508.864 -229.68 -508.864 -12014.9 56.7491 -261.176 52.0545 -13829.4 GPRESSURE: 2447000 592.836 -359.672 -42.0931 -384.911 118.899 -34.3954 -43.0108 95.5251 -1567.05 PRESSAVG: 2447000 753.188 15.3404 -79.2517 15.3404 304.957 37.0498 -115.761 36.3623 -1144.83 GPRESSAVG: 2447000 744.502 10.9145 -77.6794 32.1109 306.122 30.2882 -111.667 23.7895 -1141.67 TIMING: 2447000 CPU: 56928.4, 0.0233586/step Wall: 56928.4, 0.0233586/step, 23.0536 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2447000 6427.7980 12265.5766 5047.3927 242.3578 -113564.3823 1350.2942 3.3509 0.0000 35360.4127 -52867.1994 309.8059 -88227.6121 -52680.0538 309.3845 -12556.5949 -285.1056 458558.3030 -28.8949 -30.3501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2447000 WRITING COORDINATES TO DCD FILE AT STEP 2447000 WRITING COORDINATES TO RESTART FILE AT STEP 2447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2447000 FINISHED WRITING RESTART VELOCITIES SMD 2447100 -26.2803 -0.978197 -18.8585 0 0 -16.2933 PRESSURE: 2447100 -11670.2 253.995 42.4215 253.995 -12077.1 -293.189 24.5726 -288.441 -14041.9 GPRESSURE: 2447100 545.835 151.435 61.3072 68.7862 149.68 -346.932 -94.534 -119.157 -1743.68 PRESSAVG: 2447100 870.026 118.917 -33.0471 118.917 389.775 -56.1306 -59.6804 -54.7226 -1141.09 GPRESSAVG: 2447100 862.881 122.218 -31.335 110.398 394.075 -59.6447 -56.5513 -39.4092 -1144.3 ENERGY: 2447100 6433.0663 12155.1938 5077.7791 240.6949 -113363.9782 1311.2231 2.4162 0.0000 35225.9438 -52917.6609 308.6278 -88143.6048 -52726.4074 309.3356 -12596.4039 -349.3886 458033.6115 39.5717 37.5513 SMD 2447200 -26.3352 -0.761926 -19.0101 0 0 -5.82777 PRESSURE: 2447200 -11622.4 278.038 -227.617 278.038 -11684.8 -36.3244 -252.918 -26.0145 -12762.5 GPRESSURE: 2447200 642.847 -58.9981 -163.124 86.0538 436.863 -53.1545 -163.741 -246.61 -857.053 PRESSAVG: 2447200 795.589 111.886 -93.7288 111.886 528.466 -80.7157 -112.064 -72.1967 -1294.58 GPRESSAVG: 2447200 798.882 102.291 -93.921 109.225 523.944 -80.0904 -115.802 -74.5572 -1293.29 ENERGY: 2447200 6375.5573 12263.2959 5031.8170 260.9780 -113540.7664 1333.8069 2.5888 0.0000 35345.4048 -52927.3178 309.6745 -88272.7226 -52739.4370 309.4656 -12023.2475 74.2187 456809.1459 9.8238 9.8468 SMD 2447300 -26.2254 -0.802831 -19.1756 0 -0 5.60325 PRESSURE: 2447300 -11211.2 -32.1123 -187.219 -32.1123 -11327.2 -4.99779 -215.37 2.78475 -13000.5 GPRESSURE: 2447300 816.742 -172.416 26.0293 -241.969 657.874 -116.663 -71.7492 -45.7218 -1091.37 PRESSAVG: 2447300 827.307 78.4393 -46.6693 78.4393 424.267 -24.4063 -74.3839 -13.6909 -1297.39 GPRESSAVG: 2447300 823.84 85.9125 -42.4181 76.9497 422.512 -22.805 -77.5506 -18.034 -1292.38 ENERGY: 2447300 6362.3660 12096.0928 4983.1950 252.0342 -113439.7246 1360.2713 2.3149 0.0000 35443.5320 -52939.9183 310.5342 -88383.4503 -52742.7624 309.6739 -11846.3128 127.7497 457016.9032 -15.2711 -15.3422 SMD 2447400 -26.3572 -1.04302 -18.8894 0 0 -14.3556 PRESSURE: 2447400 -11188.4 -369.368 -26.3568 -369.368 -10905.7 -40.6149 -60.7546 -41.6433 -13301.2 GPRESSURE: 2447400 861.11 -220.101 58.9487 -274.142 908.785 -104.109 -6.9827 69.5552 -1125.57 PRESSAVG: 2447400 762.995 14.5423 -62.7256 14.5423 587.68 25.9599 -94.1956 28.8221 -1311.9 GPRESSAVG: 2447400 767.668 18.7097 -68.4917 12.6699 591.637 22.5799 -81.16 38.7263 -1308.28 ENERGY: 2447400 6318.3751 12159.6376 5121.4075 255.4077 -113176.1506 1232.9674 3.6457 0.0000 35134.3862 -52950.3234 307.8256 -88084.7096 -52763.2019 308.8662 -11798.4451 214.7764 456810.2223 12.9250 17.0073 SMD 2447500 -26.2311 -1.02422 -18.9017 0 0 -13.5661 PRESSURE: 2447500 -11161.4 415.356 358.898 415.356 -11224.5 447.403 324.647 442.478 -13501.4 GPRESSURE: 2447500 1020.3 260.72 332.577 210.257 831.399 251.37 202.763 380.823 -1179.09 PRESSAVG: 2447500 757.964 81.852 -49.2603 81.852 384.897 56.4064 -84.003 53.4944 -1231.48 GPRESSAVG: 2447500 754.103 75.7004 -48.0886 93.2027 389.853 69.0488 -88.6668 47.4912 -1227.83 ENERGY: 2447500 6414.3342 12214.6359 5000.8293 247.3999 -113274.1525 1301.9740 4.6906 0.0000 35270.9085 -52819.3800 309.0218 -88090.2885 -52636.1018 309.6107 -11962.4384 224.2035 456381.8431 -29.5387 -27.9584 SMD 2447600 -25.88 -1.02618 -19.6128 0 -0 35.7646 PRESSURE: 2447600 -11523.2 92.0339 177.504 92.0339 -11753.5 340.233 144.947 334.273 -13308.7 GPRESSURE: 2447600 792.238 -15.8433 17.5693 77.6019 467.483 77.2299 94.3793 104.992 -1292.21 PRESSAVG: 2447600 801.951 7.88844 35.7975 7.88844 426.587 190.634 5.95915 183.796 -1163.58 GPRESSAVG: 2447600 805.581 11.5845 26.7052 1.18931 425.472 173.882 6.09285 188.428 -1175.75 ENERGY: 2447600 6361.2441 12295.4153 5075.6758 242.4750 -113314.9941 1179.6284 3.6986 0.0000 35337.9966 -52818.8603 309.6095 -88156.8570 -52628.8822 309.9883 -12195.1372 -10.8296 456082.6443 21.6537 18.4351 SMD 2447700 -26.0301 -1.57344 -19.5046 0 -0 28.1794 PRESSURE: 2447700 -11117.2 -310.259 124.367 -310.259 -12269.3 323.343 86.9771 322.119 -13374.7 GPRESSURE: 2447700 973.406 -265.957 -53.8684 -179.04 -24.745 -78.7097 -29.9101 114.897 -1324.12 PRESSAVG: 2447700 751.161 5.9735 21.5642 5.9735 368.917 57.2196 -12.4855 57.4297 -1169.96 GPRESSAVG: 2447700 750.442 12.6924 33.7144 6.36506 363.186 58.9434 -17.5456 56.8962 -1167.04 ENERGY: 2447700 6409.0196 12355.7108 5048.0866 262.1088 -113369.2863 1209.4188 2.9575 0.0000 35303.2887 -52778.6953 309.3055 -88081.9841 -52595.6907 309.7361 -12253.7426 -125.1522 456696.9436 -16.6282 -17.8052 SMD 2447800 -25.9883 -2.37901 -19.3907 0 -0 20.1987 PRESSURE: 2447800 -11879.3 229.333 215.882 229.333 -11826.4 521.415 170.394 519.964 -14113.4 GPRESSURE: 2447800 178.564 44.7889 46.2333 134.868 448.154 243.091 -90.5808 414.01 -1871.08 PRESSAVG: 2447800 791.958 11.1626 69.457 11.1626 434.484 178.627 26.6085 178.94 -1196.76 GPRESSAVG: 2447800 790.236 7.16834 65.5265 -1.06674 426.403 183.553 31.0124 173.532 -1189.56 ENERGY: 2447800 6551.4271 12255.4531 5074.9528 241.1940 -113070.5411 946.5696 3.3551 0.0000 35246.7896 -52750.7999 308.8104 -87997.5895 -52565.9270 309.0314 -12606.4059 -414.7889 457384.6682 9.8942 9.0267 SMD 2447900 -25.5665 -2.33436 -19.0008 0 0 -6.96255 PRESSURE: 2447900 -11453.8 -186.459 558.394 -186.459 -12494.9 263.207 527.918 268.103 -13830.4 GPRESSURE: 2447900 440.213 -180.746 376.378 -125.715 -140.814 59.4201 212.976 76.1087 -1756.64 PRESSAVG: 2447900 760.866 -6.94544 107.708 -6.94544 424.737 179.037 70.0534 179.269 -1256.57 GPRESSAVG: 2447900 764.216 -10.6625 108.73 7.22568 436.417 185.47 59.0035 172.579 -1260.13 ENERGY: 2447900 6444.0219 12366.4385 5053.5443 279.9428 -113229.3911 1183.2009 1.8541 0.0000 35179.7316 -52720.6570 308.2229 -87900.3886 -52538.4914 309.9028 -12593.0131 -485.7478 456782.5889 -23.6573 -19.8323 SMD 2448000 -25.0315 -2.38886 -18.8358 0 0 -18.4936 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2448000 -10422.3 200.604 175.527 200.604 -10928.1 418.325 153.108 435.967 -13319.2 GPRESSURE: 2448000 1516.04 90.662 -87.2672 -1.45037 1107.45 216.087 48.3112 347.798 -917.492 PRESSAVG: 2448000 855.602 15.0701 109.473 15.0701 514.575 122.341 81.8602 135.641 -1400.74 GPRESSAVG: 2448000 854.251 11.2929 108.883 8.00342 512.758 117.326 92.0396 152.6 -1401.08 TIMING: 2448000 CPU: 56951.6, 0.0232081/step Wall: 56951.6, 0.0232081/step, 22.8986 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2448000 6463.3259 12210.8772 5106.2298 241.6360 -113366.3255 1496.9467 1.8924 0.0000 35135.9860 -52709.4313 307.8397 -87845.4174 -52532.3076 309.6664 -11556.5316 568.6659 456150.3862 -10.1874 -11.3579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2448000 WRITING COORDINATES TO DCD FILE AT STEP 2448000 WRITING COORDINATES TO RESTART FILE AT STEP 2448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2448000 FINISHED WRITING RESTART VELOCITIES SMD 2448100 -24.7034 -1.96107 -18.7995 0 0 -21.0898 PRESSURE: 2448100 -11545.4 133.914 -50.2873 133.914 -11871.8 670.141 -79.2549 685.712 -13690.6 GPRESSURE: 2448100 761.023 -64.1419 -223.654 -62.4802 475.178 683.278 -64.4398 350.313 -1608.76 PRESSAVG: 2448100 835.497 33.5432 64.6136 33.5432 498.994 160.744 34.3469 177.079 -1347.87 GPRESSAVG: 2448100 834.996 26.7469 56.9741 47.7811 498.218 157.427 37.9846 166.947 -1352.18 ENERGY: 2448100 6475.5157 12208.4936 5033.6504 237.9783 -113165.1128 1270.8995 1.7965 0.0000 35148.6850 -52788.0938 307.9509 -87936.7788 -52611.4187 309.5190 -12369.2370 -124.1878 456237.3130 -4.4608 -6.3223 SMD 2448200 -24.6557 -1.82968 -18.5925 0 0 -35.5387 PRESSURE: 2448200 -11418.8 509.287 -236.411 509.287 -11640.6 249.265 -250.255 249.762 -13237.8 GPRESSURE: 2448200 982.533 240.283 -212.454 182.226 594.835 114.842 -279.663 156.614 -1116.74 PRESSAVG: 2448200 766.101 24.7973 -39.3304 24.7973 438.157 160.376 -60.8888 167.739 -1267.8 GPRESSAVG: 2448200 768.959 31.0401 -37.9555 12.4042 436.244 170.409 -62.8904 160.813 -1264.6 ENERGY: 2448200 6392.6475 12268.2730 5068.0749 261.1141 -113399.5481 1279.0734 0.5990 0.0000 35353.8581 -52775.9081 309.7485 -88129.7662 -52590.4045 309.8262 -12099.0733 153.5409 456797.4050 -21.1823 -19.7972 LDB: ============= START OF LOAD BALANCING ============== 57000.7 LDB: ============== END OF LOAD BALANCING =============== 57000.7 SMD 2448300 -25.6305 -2.74684 -18.4257 0 0 -47.1966 PRESSURE: 2448300 -12153.5 -62.8313 60.7476 -62.8313 -11523.6 280.989 55.0432 282.068 -13742.8 GPRESSURE: 2448300 356.398 -115.872 111.807 114.698 388.793 157.626 44.0056 204.22 -1578.63 PRESSAVG: 2448300 799.345 -20.3865 53.398 -20.3865 463.481 133.668 45.2486 135.78 -1198.42 GPRESSAVG: 2448300 802.978 -15.8247 49.877 -12.4524 466.412 127.529 47.859 143.293 -1194.09 ENERGY: 2448300 6558.3079 12277.7602 5060.4227 261.5575 -113474.5596 1226.7061 1.0893 0.0000 35273.6191 -52815.0968 309.0455 -88088.7159 -52630.2696 309.3807 -12473.3133 -277.8141 456536.7443 21.4692 25.0985 LDB: ============= START OF LOAD BALANCING ============== 57003 LDB: TIME 57003 LOAD: AVG 1.541 MAX 1.58449 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2578 LDB: TIME 57003 LOAD: AVG 1.541 MAX 1.58449 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2578 LDB: ============== END OF LOAD BALANCING =============== 57003 SMD 2448400 -26.5155 -2.93332 -18.0189 0 0 -75.5336 PRESSURE: 2448400 -11877.9 -261.025 -331.636 -261.025 -11180 -168.882 -340.751 -179.355 -13304.9 GPRESSURE: 2448400 697.003 -234.712 -375.552 -176.229 770.346 51.1172 -89.6294 -13.5497 -1034.16 PRESSAVG: 2448400 757.936 -60.0248 0.958269 -60.0248 467.647 123.767 -6.39903 116.608 -1183.14 GPRESSAVG: 2448400 759.944 -64.7879 12.4967 -53.2593 465.602 125.876 -10.5631 115.668 -1187.03 ENERGY: 2448400 6430.6630 12349.2065 5064.8223 259.8637 -113325.8677 1268.8996 0.9925 0.0000 35154.8029 -52796.6173 308.0045 -87951.4202 -52607.8110 309.8032 -12120.9565 144.3948 455842.7925 14.1461 12.8372 SMD 2448500 -27.1713 -3.09197 -18.2299 0 0 -60.9394 PRESSURE: 2448500 -12072.8 105.804 -21.8486 105.804 -11128.4 223.122 -26.9273 205.594 -13052.4 GPRESSURE: 2448500 513.202 303.827 -173.73 278.866 880.126 452.501 -159.928 312.292 -819.834 PRESSAVG: 2448500 636.225 -16.8699 -91.0279 -16.8699 515.736 152.415 -98.0012 140.78 -1178.3 GPRESSAVG: 2448500 629.643 -6.47056 -92.8682 -18.2594 515.219 153.751 -94.5209 140.647 -1181.6 ENERGY: 2448500 6414.6183 12323.8776 5037.1213 241.4000 -113636.2383 1318.2379 0.9627 0.0000 35492.5870 -52807.4334 310.9640 -88300.0204 -52614.6110 309.5067 -12084.5520 191.1646 456355.5754 -8.7802 -12.2465 SMD 2448600 -26.9993 -3.20054 -18.2471 0 0 -59.8149 PRESSURE: 2448600 -11247.7 261.552 -122.284 261.552 -11586.3 65.4689 -131.083 61.7371 -13089.3 GPRESSURE: 2448600 687.073 255.661 -164.342 230.357 399.041 80.5362 -321.331 58.5937 -1142.92 PRESSAVG: 2448600 651.83 -17.0064 -91.67 -17.0064 529.701 139.229 -97.6226 129.683 -1185.55 GPRESSAVG: 2448600 645.992 -26.8338 -93.3109 -34.3011 537.569 135.161 -102.04 130.038 -1182.8 ENERGY: 2448600 6359.2626 12371.6720 5077.7138 242.0410 -113169.7028 1152.4861 0.4208 0.0000 35198.6489 -52767.4576 308.3887 -87966.1064 -52580.0978 309.6443 -11974.4359 -18.9341 455551.8386 -1.3410 0.2529 SMD 2448700 -26.6857 -3.0661 -17.9197 0 0 -82.6327 PRESSURE: 2448700 -11838.8 -70.3917 -134.474 -70.3917 -11714.5 440.528 -142.906 435.293 -12571.2 GPRESSURE: 2448700 608.055 14.7046 -175.246 152.265 460.177 288.362 -189.699 201.894 -689.494 PRESSAVG: 2448700 653.426 -31.0719 16.688 -31.0719 484.379 104.05 10.419 98.6306 -1130.94 GPRESSAVG: 2448700 667.457 -18.1004 13.6872 -8.10507 479.017 101.963 12.8874 94.9013 -1129.8 ENERGY: 2448700 6465.3027 12195.4878 5108.8654 229.4558 -113332.1974 1152.6394 0.4428 0.0000 35468.8515 -52711.1519 310.7560 -88180.0034 -52519.9415 309.3582 -12041.5058 126.2460 455195.5880 2.2896 5.5578 SMD 2448800 -26.5411 -2.88675 -18.2939 0 0 -56.7047 PRESSURE: 2448800 -12065.9 55.3009 -20.3315 55.3009 -11590.2 482.315 -23.4364 473.295 -13659.1 GPRESSURE: 2448800 300.935 75.4382 -76.9499 10.0653 585.392 320.97 -190.269 424.318 -1873.73 PRESSAVG: 2448800 617.054 -62.7474 11.7802 -62.7474 580.034 20.4033 3.52862 15.0787 -1145.59 GPRESSAVG: 2448800 606.309 -72.1279 11.1462 -70.7307 586.241 22.8183 1.91682 19.6023 -1149.07 ENERGY: 2448800 6479.1592 12216.0917 5044.7500 227.8102 -113122.1275 1158.5537 1.2969 0.0000 35226.4762 -52767.9895 308.6325 -87994.4658 -52577.3207 309.4983 -12438.3885 -329.1357 456706.0148 17.1662 14.4929 SMD 2448900 -26.4741 -1.77538 -18.0857 0 0 -71.2334 PRESSURE: 2448900 -11495.6 314.495 154.791 314.495 -11539.9 69.4122 140.514 57.6492 -13686.4 GPRESSURE: 2448900 563.833 353.515 171.508 442.701 337.606 151.65 -9.76014 -116.237 -1870.88 PRESSAVG: 2448900 715.542 87.621 24.4984 87.621 553.679 109.503 16.4013 101.06 -1234.74 GPRESSAVG: 2448900 718.634 77.2147 29.846 72.4526 559.146 100.907 13.807 111.73 -1239.54 ENERGY: 2448900 6388.5687 12214.2375 5083.9403 257.0655 -113250.3919 1087.4652 2.3889 0.0000 35389.3424 -52827.3836 310.0594 -88216.7260 -52633.3638 309.7282 -12240.6468 -323.1486 457299.0608 11.4926 12.7452 SMD 2449000 -26.3676 -0.600899 -18.2973 0 0 -56.6018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2449000 -11630.5 182.999 -414.575 182.999 -11420.5 367.941 -420.935 344.81 -13185.1 GPRESSURE: 2449000 949.822 251.481 -313.838 250.759 526.906 176.172 -307.945 183.994 -1079.54 PRESSAVG: 2449000 715.011 71.7089 22.5495 71.7089 446.936 -1.91303 11.4451 -16.7424 -1144.57 GPRESSAVG: 2449000 723.164 81.1877 19.0793 77.9888 437.403 -0.940485 15.2201 -20.6095 -1132.01 TIMING: 2449000 CPU: 56975, 0.023397/step Wall: 56975, 0.023397/step, 23.0786 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2449000 6448.5467 12212.5590 5065.9598 250.5968 -113363.2939 1359.8352 1.9271 0.0000 35162.0934 -52861.7760 308.0684 -88023.8695 -52675.9906 309.3482 -12078.7220 132.3972 456473.4205 5.7925 9.5204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2449000 WRITING COORDINATES TO DCD FILE AT STEP 2449000 WRITING COORDINATES TO RESTART FILE AT STEP 2449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2449000 FINISHED WRITING RESTART VELOCITIES SMD 2449100 -25.7279 -0.822117 -18.3133 0 0 -55.5642 PRESSURE: 2449100 -11895.3 85.157 -183.376 85.157 -11721.5 99.9303 -203.953 94.318 -13717.8 GPRESSURE: 2449100 841.694 190.65 2.98802 81.288 737.737 145.439 -168.345 68.7566 -1229.6 PRESSAVG: 2449100 598.089 74.5294 -19.7846 74.5294 560.246 7.89909 -43.9544 -0.85358 -1161.83 GPRESSAVG: 2449100 590.237 72.4416 -11.1386 78.8438 564.131 12.3539 -43.1723 -11.5211 -1162.44 ENERGY: 2449100 6465.4024 12171.4068 5060.9800 245.8155 -113622.2769 1457.2836 2.0886 0.0000 35308.2342 -52911.0657 309.3488 -88219.2999 -52726.7766 308.9381 -12444.8204 116.6095 455577.4535 -1.1648 -2.6891 SMD 2449200 -25.4349 -0.814436 -18.5242 0 0 -40.9805 PRESSURE: 2449200 -11895.9 129.49 -66.9419 129.49 -11592.6 -157.811 -91.7719 -174.92 -13124.8 GPRESSURE: 2449200 876.477 77.7455 58.1777 198.158 583.435 15.5471 -87.4394 -46.471 -1065.97 PRESSAVG: 2449200 621.518 21.1406 39.3406 21.1406 602.562 -41.8214 19.3358 -55.3337 -1171.93 GPRESSAVG: 2449200 620.293 29.0867 27.9506 14.1016 601.972 -40.0868 4.55997 -45.1281 -1183.87 ENERGY: 2449200 6456.4500 12201.1528 5115.3915 236.6223 -113415.1030 1211.4472 3.8874 0.0000 35236.3197 -52953.8322 308.7187 -88190.1519 -52761.7892 309.0729 -12204.4618 131.3149 456882.8746 17.3840 12.7980 SMD 2449300 -25.8217 -0.832452 -18.583 0 0 -36.9624 PRESSURE: 2449300 -11759.6 314.112 -87.2249 314.112 -12031.3 147.701 -114.002 126.79 -13463.2 GPRESSURE: 2449300 441.277 163.669 -160.968 92.2136 204.431 503.005 -122.297 284.471 -1252.53 PRESSAVG: 2449300 591.769 -2.33836 -57.5498 -2.33836 416.954 -70.6944 -86.4212 -91.8504 -1047.2 GPRESSAVG: 2449300 589.983 -8.73962 -45.3167 -7.89562 404.576 -67.4317 -76.7421 -92.7838 -1039.28 ENERGY: 2449300 6461.3290 12273.5761 5047.4852 247.1193 -113273.0412 1225.2241 3.7426 0.0000 35164.1627 -52850.4021 308.0865 -88014.5648 -52667.6933 309.1836 -12418.0118 -202.2754 457484.0844 -12.8269 -14.9077 SMD 2449400 -26.418 -1.31626 -18.5737 0 0 -37.6783 PRESSURE: 2449400 -11435.7 239.312 216.819 239.312 -11385.8 20.4479 175.212 6.66676 -12820.7 GPRESSURE: 2449400 773.184 120.53 246.806 13.0541 706.599 15.4534 89.8755 -10.7856 -857.105 PRESSAVG: 2449400 591.146 -57.6775 -41.0959 -57.6775 485.463 36.8964 -75.5062 16.9632 -1133.78 GPRESSAVG: 2449400 592.579 -55.5307 -44.4083 -52.4114 492.063 24.8199 -71.177 7.32235 -1132.93 ENERGY: 2449400 6495.0192 12182.2485 5048.0191 248.1576 -113660.9842 1438.2581 3.9590 0.0000 35360.3879 -52884.9348 309.8057 -88245.3226 -52704.8279 309.9940 -11880.7379 207.5594 456626.2198 -19.0566 -16.0952 SMD 2449500 -26.7194 -1.67609 -18.5903 0 0 -36.5946 PRESSURE: 2449500 -11086.1 38.4636 90.939 38.4636 -11303.5 325.515 43.1027 323.632 -12623.3 GPRESSURE: 2449500 733.083 -135.951 42.6582 -188.176 634.454 264.284 0.283481 221.875 -850.289 PRESSAVG: 2449500 677.035 46.877 112.733 46.877 467.422 63.5561 71.1341 54.5763 -1040.16 GPRESSAVG: 2449500 682.628 37.5472 103.246 59.794 459.429 59.5076 57.1617 60.1786 -1045.64 ENERGY: 2449500 6361.9048 12209.6638 5001.6486 247.8926 -113527.3799 1535.4810 4.9711 0.0000 35232.0272 -52933.7909 308.6811 -88165.8181 -52745.4717 309.3974 -11670.9817 172.4157 457608.3330 34.7661 32.1380 SMD 2449600 -27.0491 -1.87412 -18.8649 0 0 -17.585 PRESSURE: 2449600 -11328.4 255.445 73.9554 255.445 -11735.1 -77.9496 40.669 -75.623 -12681.6 GPRESSURE: 2449600 758.129 296.614 27.5099 210.193 528.79 98.7519 238.821 37.5075 -681.409 PRESSAVG: 2449600 723.974 -30.2257 56.9909 -30.2257 364.929 69.2714 15.5416 70.1781 -1109.27 GPRESSAVG: 2449600 725.277 -28.8741 64.9854 -37.7532 374.348 87.7658 34.7804 64.8072 -1105.01 ENERGY: 2449600 6421.6243 12279.7687 5036.6921 248.7817 -113551.5055 1490.8336 2.7058 0.0000 35081.1878 -52989.9115 307.3595 -88071.0993 -52808.9705 309.3583 -11915.0001 201.8367 458336.3100 -6.7895 -1.7965 SMD 2449700 -26.5483 -1.3194 -19.0552 0 0 -4.43299 PRESSURE: 2449700 -11482.5 -210.92 158.123 -210.92 -11994.2 -137.673 118.05 -145.633 -13140 GPRESSURE: 2449700 672.835 -238.751 174.29 -11.5111 72.3237 -20.8125 78.1424 -67.1883 -1281.95 PRESSAVG: 2449700 665.403 -84.3209 58.0946 -84.3209 445.338 61.5575 34.8587 52.5998 -1053.27 GPRESSAVG: 2449700 676.11 -72.9438 59.7481 -82.0585 438.384 56.4266 34.6961 53.3497 -1054.56 ENERGY: 2449700 6467.0780 12130.1709 5089.9209 248.6310 -113334.6735 1350.1815 3.4059 0.0000 35081.4565 -52963.8288 307.3619 -88045.2853 -52772.5510 308.6448 -12205.5515 -178.9314 457780.1279 19.1574 19.9775 SMD 2449800 -25.9743 -1.40164 -18.9388 0 0 -12.5913 PRESSURE: 2449800 -11396.3 -599.278 635.83 -599.278 -11896.1 55.9033 592.073 41.9521 -13059.9 GPRESSURE: 2449800 740.961 -441.424 422.391 -423.951 408.959 127.46 256.265 77.485 -1089.54 PRESSAVG: 2449800 814.007 -96.5902 130.734 -96.5902 407.278 -5.88073 89.1678 -17.2118 -1223.61 GPRESSAVG: 2449800 800.294 -116.574 123.74 -93.1236 406.367 -15.0424 83.0151 -21.7161 -1213.82 ENERGY: 2449800 6406.6264 12163.5479 5051.8022 261.9801 -113465.4675 1310.3881 3.8344 0.0000 35338.5231 -52928.7653 309.6142 -88267.2884 -52743.5703 309.1640 -12117.4712 20.1273 457420.9289 -0.7763 -2.3879 SMD 2449900 -25.8721 -1.01013 -18.7518 0 0 -25.6538 PRESSURE: 2449900 -11553.6 -116.8 506.615 -116.8 -11610.4 -168.285 475.444 -176.3 -13537.6 GPRESSURE: 2449900 610.389 -69.1426 277.162 -113.397 556.49 8.53951 191.48 -37.6407 -1180.51 PRESSAVG: 2449900 764.814 -153.837 128.81 -153.837 422.997 -17.595 87.5942 -26.5271 -1242.47 GPRESSAVG: 2449900 772.914 -138.753 131.442 -168.586 427.782 7.36719 88.4455 -18.6089 -1242.76 ENERGY: 2449900 6328.6750 12165.9174 5089.2502 263.5043 -113550.6157 1307.5197 2.2354 0.0000 35359.1654 -53034.3483 309.7950 -88393.5138 -52839.0581 308.8483 -12233.8986 -4.5430 457216.6102 -18.2185 -14.0224 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2450000 -26.5125 -1.01715 -19.0201 0 0 -7.08276 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2450000 -11639.5 129.094 35.0163 129.094 -11602.9 -262.106 10.657 -263.116 -13055.3 GPRESSURE: 2450000 660.374 258.883 -27.0812 151.524 251.319 -108.693 54.5166 -112.452 -877.371 PRESSAVG: 2450000 670.843 -6.14898 39.2 -6.14898 443.397 -182.748 12.0191 -187.205 -1126.4 GPRESSAVG: 2450000 666.981 -12.5195 43.6695 9.52144 447.849 -200.837 13.5303 -190.365 -1132.69 TIMING: 2450000 CPU: 56998.2, 0.0232422/step Wall: 56998.2, 0.0232422/step, 22.9194 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2450000 6411.0221 12212.2220 5036.4442 244.1925 -113198.9324 1040.1800 1.3036 0.0000 35197.3666 -53056.2014 308.3774 -88253.5680 -52868.9461 308.5510 -12099.2440 11.4407 456649.4167 -4.0525 -5.9521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2450000 WRITING COORDINATES TO DCD FILE AT STEP 2450000 WRITING COORDINATES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART VELOCITIES SMD 2450100 -26.3083 -1.08401 -19.1034 0 0 -1.35922 PRESSURE: 2450100 -11481.7 -7.7882 258.552 -7.7882 -11480 -133.565 217.969 -137.427 -13274.1 GPRESSURE: 2450100 1154.71 -32.8139 240.552 28.5869 576.56 -130.282 140.843 -58.5429 -928.693 PRESSAVG: 2450100 633.941 -61.5722 21.4424 -61.5722 470.824 5.43235 1.16005 -0.385478 -1108.97 GPRESSAVG: 2450100 640.035 -64.179 17.8528 -62.9865 462.865 -1.76258 -6.4258 8.41488 -1106.18 ENERGY: 2450100 6440.2741 12144.6096 5106.4206 247.9364 -113658.0066 1390.3798 3.2812 0.0000 35218.2741 -53106.8307 308.5606 -88325.1048 -52915.3511 308.5868 -12078.5902 267.5264 455218.6245 -1.4014 -1.0944 SMD 2450200 -25.9066 -0.879161 -18.9133 0 0 -14.6388 PRESSURE: 2450200 -12028.8 -374.621 -116.087 -374.621 -11332.3 -121.705 -151.383 -142.981 -12939.6 GPRESSURE: 2450200 626.874 -196.922 -122.229 -220.807 585.821 -127.211 -3.13437 -141.955 -839.062 PRESSAVG: 2450200 571.669 -122.405 46.0416 -122.405 457.922 38.114 6.64298 23.9804 -1088.62 GPRESSAVG: 2450200 572.549 -118.381 49.592 -117.712 459.132 54.519 11.4401 13.1326 -1089.18 ENERGY: 2450200 6327.8423 12235.1054 5009.4893 264.0723 -113370.2464 1343.8215 3.6382 0.0000 35058.2445 -53128.0330 307.1585 -88186.2775 -52948.0528 308.6224 -12100.2583 124.5444 456063.8922 -19.6752 -19.1671 SMD 2450300 -26.0628 -1.00784 -18.6945 0 0 -29.9119 PRESSURE: 2450300 -11910.3 -301.34 -130.001 -301.34 -11844.7 -231.709 -157.036 -251.097 -13240.4 GPRESSURE: 2450300 494.55 -224.049 109.716 -53.2107 306.491 -129.602 -25.9673 -43.4846 -1440.96 PRESSAVG: 2450300 586.971 -123.393 1.22743 -123.393 540.105 18.0354 -28.4512 0.223025 -1133.38 GPRESSAVG: 2450300 578.594 -121.199 3.43188 -131.159 546.551 10.348 -34.7697 0.885391 -1138.93 ENERGY: 2450300 6465.6510 12122.7827 5072.0087 233.9254 -113273.7929 1178.4460 3.3141 0.0000 35008.8820 -53188.7830 306.7261 -88197.6649 -53003.0003 308.8429 -12331.8011 -213.3074 457320.1991 -2.1005 -4.5945 SMD 2450400 -26.3161 -1.29424 -18.6034 0 0 -36.3107 PRESSURE: 2450400 -12230.2 -533.743 -359.711 -533.743 -11508.9 -66.6435 -390.439 -90.1428 -13424.8 GPRESSURE: 2450400 399.863 -1.2093 -254.839 -73.8822 545.017 89.9925 -164.359 -93.5077 -1524.29 PRESSAVG: 2450400 561.824 -56.5424 2.27393 -56.5424 580.015 -43.8385 -28.1601 -65.8597 -1111.12 GPRESSAVG: 2450400 554.849 -35.7349 -7.13529 -62.0502 578.358 -46.7224 -12.666 -55.6972 -1113.27 ENERGY: 2450400 6467.1029 12126.4765 5005.4430 253.0670 -113686.7117 1425.1488 4.4679 0.0000 35107.7488 -53297.2568 307.5923 -88405.0056 -53113.2274 308.0171 -12387.9638 -193.1368 456790.5118 10.2387 6.6448 SMD 2450500 -26.4931 -1.26082 -18.6068 0 0 -36.1452 PRESSURE: 2450500 -11477 -260.349 237.209 -260.349 -10914.3 -126.934 217.234 -147.617 -13155.4 GPRESSURE: 2450500 807.927 -147.291 164.203 -5.09122 1245.18 154.804 213.25 3.99033 -1059.25 PRESSAVG: 2450500 575.07 -35.2636 -10.2619 -35.2636 550.979 -6.0672 -34.6547 -28.7443 -1171.49 GPRESSAVG: 2450500 585.626 -52.6774 -10.5141 -36.8015 554.337 -3.03828 -50.5762 -31.1216 -1171.84 ENERGY: 2450500 6347.7281 12173.7599 4986.6971 252.4306 -113486.6025 1241.7569 2.2124 0.0000 35235.2993 -53246.7181 308.7098 -88482.0175 -53049.4707 308.0992 -11848.9076 331.2856 456607.5760 -15.1470 -10.6245 SMD 2450600 -26.3117 -1.3975 -18.9126 0 0 -14.9683 PRESSURE: 2450600 -11542 -328.108 -121.153 -328.108 -11986.9 -87.4102 -140.552 -97.89 -13735.1 GPRESSURE: 2450600 450.473 -231.085 -84.4389 3.26892 471.417 27.9244 -147.724 5.96616 -1655.02 PRESSAVG: 2450600 583.455 -144.292 46.0198 -144.292 564.972 -33.7079 21.4497 -52.3523 -1194.15 GPRESSAVG: 2450600 578.521 -150.381 54.2964 -145.619 567.377 -31.1192 21.3806 -55.6719 -1185.32 ENERGY: 2450600 6447.6017 12104.8930 5045.8405 239.4577 -113250.5104 1118.9003 1.9929 0.0000 35100.2731 -53191.5512 307.5268 -88291.8243 -53006.4675 307.7930 -12421.3298 -244.3763 455879.8315 -15.2427 -13.1395 SMD 2450700 -26.5051 -1.51574 -19.1283 0 0 -0.0459675 PRESSURE: 2450700 -11880.1 -122.501 107.502 -122.501 -11864.7 -303.959 85.3823 -308.825 -13676.9 GPRESSURE: 2450700 153.126 32.6722 215.808 -118.662 346.456 -54.8693 -18.9927 -28.1224 -1578.78 PRESSAVG: 2450700 632.492 -47.1652 0.742409 -47.1652 557.936 41.6397 -20.3836 36.2455 -1172.35 GPRESSAVG: 2450700 631.291 -36.4922 -4.787 -41.1026 550.485 40.4547 -16.5856 33.3156 -1171.1 ENERGY: 2450700 6501.9013 12200.9669 5072.8787 256.3146 -113339.4853 1093.5673 1.9429 0.0000 35032.5032 -53179.4103 306.9330 -88211.9136 -53003.5892 308.3289 -12473.9164 -359.7329 455399.3083 6.0252 3.5572 SMD 2450800 -26.6922 -1.37198 -18.6972 0 0 -30.0739 PRESSURE: 2450800 -11720.7 2.04157 -258.388 2.04157 -11669.6 -540.738 -277.447 -545.341 -13264.5 GPRESSURE: 2450800 997.658 -67.8018 -154.108 -47.4609 669.236 -90.7327 -100.88 -161.334 -1014.23 PRESSAVG: 2450800 797.013 -100.154 -15.2257 -100.154 497.72 -15.787 -31.9541 -22.642 -1348.84 GPRESSAVG: 2450800 802.003 -110.508 -12.7344 -93.823 498.488 -14.1194 -32.5705 -16.9827 -1347.58 ENERGY: 2450800 6430.4385 12305.3722 5044.5704 256.3873 -113487.8170 1254.9005 1.7454 0.0000 35134.3262 -53060.0766 307.8251 -88194.4028 -52872.8591 308.5933 -12218.2604 217.5552 454392.6037 -18.0370 -15.6968 SMD 2450900 -26.6546 -1.16774 -18.5565 0 0 -39.918 PRESSURE: 2450900 -11947.2 -176.243 105.86 -176.243 -11286.6 -270.993 87.2779 -275.259 -13277 GPRESSURE: 2450900 580.864 10.5937 -17.4835 -280.594 731.108 -171.679 24.4757 -175.879 -1048.5 PRESSAVG: 2450900 723.705 -30.6526 116.127 -30.6526 444.44 -16.5817 94.8987 -19.5019 -1095.34 GPRESSAVG: 2450900 729.848 -35.2411 104.74 -18.1137 444.393 -16.2181 92.1205 -35.1106 -1107.82 ENERGY: 2450900 6355.6414 12285.2708 5079.4856 236.2716 -113109.2472 804.7692 1.5150 0.0000 35347.0959 -52999.1978 309.6893 -88346.2936 -52805.9667 310.2558 -12170.2474 87.8238 454942.8118 24.2676 22.1413 SMD 2451000 -26.3741 -1.47312 -18.4845 0 0 -44.9869 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2451000 -11580.1 -31.6018 189.185 -31.6018 -11480.5 -130.43 163.024 -125.468 -12920.7 GPRESSURE: 2451000 805.12 52.3366 175.966 -123.593 475.484 -177.205 52.7567 -191.137 -929.044 PRESSAVG: 2451000 682.3 -33.6101 -60.7065 -33.6101 376.433 -42.0086 -85.2228 -40.4516 -1130.89 GPRESSAVG: 2451000 674.765 -32.2684 -39.9593 -51.9939 368.393 -39.2414 -86.2048 -28.4195 -1130.23 TIMING: 2451000 CPU: 57021.3, 0.0230845/step Wall: 57021.3, 0.0230845/step, 22.7575 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2451000 6462.8237 12198.9768 5028.6299 250.4673 -113677.2529 1385.9443 1.7170 0.0000 35431.2581 -52917.4357 310.4266 -88348.6938 -52730.4984 309.8926 -11993.7310 117.1868 454127.1983 -24.0511 -29.0249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2451000 WRITING COORDINATES TO DCD FILE AT STEP 2451000 WRITING COORDINATES TO RESTART FILE AT STEP 2451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2451000 FINISHED WRITING RESTART VELOCITIES SMD 2451100 -26.2444 -1.81861 -18.588 0 0 -37.8642 PRESSURE: 2451100 -11463.8 -34.213 281.646 -34.213 -11801.4 111.485 266.924 117.551 -12855.4 GPRESSURE: 2451100 808.702 -39.3068 229.376 -153.668 379.346 -199.514 177.181 137.612 -859.883 PRESSAVG: 2451100 717.37 -23.3735 115.068 -23.3735 434.435 -1.89207 93.779 3.70761 -1104.76 GPRESSAVG: 2451100 711.224 -18.7631 102.098 -25.0923 447.143 -11.7235 93.8547 3.7754 -1106.66 ENERGY: 2451100 6480.7064 12249.4460 5025.8990 253.5766 -113306.9614 1148.5947 1.1477 0.0000 35333.2632 -52814.3278 309.5681 -88147.5910 -52629.8224 310.2943 -12040.1860 109.3882 456287.9066 15.6826 17.2344 SMD 2451200 -26.3203 -1.73476 -18.4299 0 0 -48.9175 PRESSURE: 2451200 -11592.8 -145.225 -300.72 -145.225 -11103.9 -89.4389 -315.879 -82.287 -13248.3 GPRESSURE: 2451200 584.765 139.061 -101.235 59.2822 796.947 54.09 -100.145 -9.49761 -1326.65 PRESSAVG: 2451200 555.461 -66.3999 -17.6553 -66.3999 416.906 -8.2068 -36.8556 -2.03091 -992.988 GPRESSAVG: 2451200 563.228 -57.6385 -4.25748 -70.7785 415.347 -8.45652 -24.1737 -7.24863 -991.901 ENERGY: 2451200 6333.1072 12180.7596 5062.0367 234.2669 -113324.8435 1214.6104 2.2249 0.0000 35420.0534 -52877.7843 310.3285 -88297.8376 -52682.2513 309.8810 -11981.6997 18.3532 456870.5544 -6.8737 -4.4420 SMD 2451300 -26.1249 -1.33649 -18.0632 0 0 -74.4672 PRESSURE: 2451300 -11348.5 -352.4 35.5801 -352.4 -10839.3 -159.135 7.57814 -156.631 -13735.4 GPRESSURE: 2451300 948.606 -191.057 67.1901 -69.1966 1064.55 96.3782 -72.0181 -1.45348 -1508.23 PRESSAVG: 2451300 540.867 -85.3764 -4.56879 -85.3764 555.94 -101.734 -23.2881 -97.1965 -1213.13 GPRESSAVG: 2451300 538.732 -96.2059 -19.8806 -78.0321 554.884 -94.9827 -27.1857 -94.1531 -1209.94 ENERGY: 2451300 6490.6727 12301.3839 5093.7761 233.1890 -113313.8709 1079.3707 1.8803 0.0000 35247.6692 -52865.9290 308.8182 -88113.5982 -52684.4330 309.9507 -11974.3839 168.3082 455527.8194 -38.7747 -38.7741 SMD 2451400 -26.0383 -0.739492 -18.1505 0 0 -68.4691 PRESSURE: 2451400 -11741.5 50.1242 -202.197 50.1242 -11747.9 293.962 -223.133 289.967 -13301.9 GPRESSURE: 2451400 943.681 -130.32 -88.5139 -67.0864 429.412 154.059 -97.7742 56.5756 -1019.79 PRESSAVG: 2451400 667.694 -128.104 -25.1188 -128.104 622.51 -32.304 -49.249 -31.2113 -1230.82 GPRESSAVG: 2451400 676.798 -128.148 -16.2421 -127.645 626.18 -36.1969 -59.9332 -22.84 -1228.18 ENERGY: 2451400 6357.0558 12344.2622 5046.5417 241.2741 -113669.1688 1359.8056 1.1168 0.0000 35388.0044 -52931.1083 310.0477 -88319.1126 -52736.5626 309.8642 -12263.7729 117.7666 455960.9650 19.7938 24.9312 SMD 2451500 -26.5332 -0.666833 -18.68 0 0 -31.7493 PRESSURE: 2451500 -12193 -360.818 -26.0659 -360.818 -12080.1 17.5276 -20.0673 6.38303 -13788.2 GPRESSURE: 2451500 259.871 -326.292 56.9865 -266.239 0.905409 -42.555 54.1395 78.8072 -1431.96 PRESSAVG: 2451500 660.384 -193.356 -13.3323 -193.356 640.263 -62.0338 -25.89 -63.4004 -1230.63 GPRESSAVG: 2451500 649.391 -191.139 -11.8937 -199.725 635.015 -66.5248 -15.5588 -66.1936 -1225.14 ENERGY: 2451500 6460.3301 12150.2367 5054.4450 226.9026 -113072.4578 932.9155 0.5835 0.0000 35322.4369 -52924.6075 309.4732 -88247.0444 -52737.4012 309.4470 -12687.0955 -390.3954 456173.6643 23.3373 19.7545 SMD 2451600 -26.4426 -1.10528 -19.4181 0 -0 19.4624 PRESSURE: 2451600 -11323.9 -280.932 282.947 -280.932 -11466.5 75.5696 257.46 84.7748 -13439.6 GPRESSURE: 2451600 848.555 -114.785 142.83 -294.382 529.916 116.32 27.1911 85.1833 -1120.75 PRESSAVG: 2451600 682.208 -139.728 78.385 -139.728 462.59 70.286 61.7934 73.3536 -1113.33 GPRESSAVG: 2451600 687.072 -146.235 70.7815 -134.607 457.494 73.6784 57.4637 70.6103 -1127.17 ENERGY: 2451600 6489.6735 12318.3033 5110.7420 231.3210 -113168.4316 902.7492 1.1515 0.0000 35259.5779 -52854.9133 308.9225 -88114.4912 -52667.9683 310.2139 -12076.6515 85.9082 455272.8444 10.4882 5.7991 SMD 2451700 -26.209 -1.56836 -19.9857 0 -0 58.8313 PRESSURE: 2451700 -11635.4 233.779 164.811 233.779 -11087.5 178.054 134.784 192.475 -13013.3 GPRESSURE: 2451700 466.243 94.3868 224.21 270.114 706.038 33.3009 241.781 134.609 -979.789 PRESSAVG: 2451700 584.46 -109.868 101.1 -109.868 493.081 -5.82541 72.5204 6.51873 -1179.41 GPRESSAVG: 2451700 583.039 -113.681 107.697 -95.1151 498.87 0.0428034 72.9986 1.51767 -1169.35 ENERGY: 2451700 6436.4771 12104.3042 5051.5455 239.4461 -113424.2742 1153.3748 1.8293 0.0000 35496.8590 -52940.4381 311.0014 -88437.2970 -52756.6304 310.2301 -11912.0691 64.1642 454994.5141 -33.9577 -29.1467 SMD 2451800 -26.1672 -1.34528 -20.3108 0 -0 81.345 PRESSURE: 2451800 -11646.3 -226.162 367.241 -226.162 -11380 -60.3558 347.252 -46.296 -13191.4 GPRESSURE: 2451800 356.743 32.2005 206.519 -183.105 666.336 32.8849 226.672 -32.6225 -1172.1 PRESSAVG: 2451800 627.662 -66.6918 46.5742 -66.6918 490.075 38.6276 22.9867 49.9472 -1108.86 GPRESSAVG: 2451800 623.657 -68.5915 42.9777 -78.2569 485.21 35.5601 19.6748 49.0844 -1110.68 ENERGY: 2451800 6475.7224 12147.3596 5091.9733 269.9777 -113350.6908 1014.0293 0.8663 0.0000 35316.1684 -53034.5938 309.4183 -88350.7622 -52850.1628 309.5317 -12072.5376 -49.6742 455837.4221 2.9603 -0.6056 SMD 2451900 -25.973 -0.914766 -20.1097 0 -0 67.3063 PRESSURE: 2451900 -11759.7 -249.106 -64.3952 -249.106 -11903.7 -74.2024 -80.5021 -64.4638 -13239.5 GPRESSURE: 2451900 430.716 122.519 -168.762 -131.634 296.348 16.2618 -135.071 56.3681 -1179.07 PRESSAVG: 2451900 693.524 -57.9491 36.7371 -57.9491 476.029 43.3694 20.5493 55.9404 -1148.9 GPRESSAVG: 2451900 701.46 -46.2827 38.6045 -71.0679 480.618 42.9177 21.3195 57.7617 -1152.97 ENERGY: 2451900 6386.7919 12195.2658 5076.3723 246.2262 -113246.5915 1082.3375 0.9771 0.0000 35228.6950 -53029.9257 308.6519 -88258.6207 -52841.8821 308.4448 -12300.9701 -150.6677 456360.0453 6.8848 9.7018 SMD 2452000 -25.687 -0.789422 -19.6906 0 -0 38.1139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2452000 -11817.1 -302.375 -214.539 -302.375 -11664.5 371.061 -225.373 372.386 -13479.3 GPRESSURE: 2452000 312.847 -32.486 -178.474 18.7982 329.659 412.025 -161.057 400.642 -1280.45 PRESSAVG: 2452000 802.63 -81.0567 -80.9169 -81.0567 454.819 95.2602 -96.2677 103.437 -1208.12 GPRESSAVG: 2452000 791.215 -74.7875 -80.6526 -70.2538 452.63 88.8824 -81.7358 107.013 -1200.18 TIMING: 2452000 CPU: 57044.5, 0.0231487/step Wall: 57044.5, 0.0231487/step, 22.8143 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2452000 6404.7193 12289.2442 5040.0816 265.9393 -113527.8755 1297.6489 0.4707 0.0000 35119.2531 -53110.5183 307.6931 -88229.7714 -52923.5401 309.1112 -12320.3021 -212.6488 455955.1864 16.4436 14.5546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2452000 WRITING COORDINATES TO DCD FILE AT STEP 2452000 WRITING COORDINATES TO RESTART FILE AT STEP 2452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2452000 FINISHED WRITING RESTART VELOCITIES SMD 2452100 -25.5042 -1.02143 -19.4812 0 -0 23.4969 PRESSURE: 2452100 -10867.3 -547.67 -445.189 -547.67 -11521.9 328.454 -450.053 330.567 -12997.7 GPRESSURE: 2452100 1022.95 -228.66 -251.113 -228.88 861.116 139.742 -336.017 207.133 -800.687 PRESSAVG: 2452100 724.554 -130.386 -122.353 -130.386 551.924 12.9271 -130.868 13.5891 -1296.39 GPRESSAVG: 2452100 731.989 -130.981 -117.35 -129.523 547.978 16.9482 -138.076 16.9638 -1295.2 ENERGY: 2452100 6332.5297 12218.4337 5062.7997 257.9427 -113629.9835 1334.6067 0.3389 0.0000 35267.8222 -53155.5100 308.9947 -88423.3322 -52965.4850 308.8951 -11795.6372 361.1270 455660.6925 -6.6378 -5.0769 SMD 2452200 -25.5639 -1.23161 -19.4021 0 -0 17.9351 PRESSURE: 2452200 -11755.1 -295.51 101.009 -295.51 -11929.2 354.17 89.4598 344.074 -13316.5 GPRESSURE: 2452200 190.073 -221.626 32.0538 -69.8916 314.472 224.181 164.794 258.403 -1451.45 PRESSAVG: 2452200 756.637 -88.339 13.5093 -88.339 509.723 203.266 6.36004 198.071 -1187.47 GPRESSAVG: 2452200 758.961 -99.8988 6.53837 -84.4671 516.404 206.832 -1.52579 189.645 -1189.14 ENERGY: 2452200 6437.4448 12211.1356 5034.7620 261.6722 -113588.9640 1269.0039 0.7954 0.0000 35287.5956 -53086.5544 309.1680 -88374.1499 -52902.9947 308.7052 -12333.5912 -315.6337 455930.7152 26.2957 28.7428 LDB: ============= START OF LOAD BALANCING ============== 57093.5 LDB: ============== END OF LOAD BALANCING =============== 57093.5 SMD 2452300 -25.9334 -0.817749 -19.1343 0 0 -0.743379 PRESSURE: 2452300 -11158.4 -14.1435 124.745 -14.1435 -11003 -126.271 111.704 -135.898 -13162.2 GPRESSURE: 2452300 1020.57 112.333 202.966 89.2643 886.363 -58.0311 34.7647 -67.0421 -1164.56 PRESSAVG: 2452300 615.721 -95.7173 24.4128 -95.7173 504.357 133.579 12.537 125.392 -1184.31 GPRESSAVG: 2452300 621.164 -91.1557 26.056 -103.641 504.495 128.933 21.0897 140.113 -1184.86 ENERGY: 2452300 6425.9610 12106.9367 5031.2727 242.6428 -113572.0793 1257.2968 0.7276 0.0000 35388.3157 -53118.9261 310.0504 -88507.2418 -52932.6326 309.2068 -11774.5328 247.4568 454855.4151 -21.4114 -19.7334 LDB: ============= START OF LOAD BALANCING ============== 57095.8 LDB: TIME 57095.8 LOAD: AVG 1.5502 MAX 1.61395 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26713 LDB: TIME 57095.8 LOAD: AVG 1.5502 MAX 1.61395 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26713 LDB: ============== END OF LOAD BALANCING =============== 57095.8 SMD 2452400 -26.3367 -0.507099 -18.7752 0 0 -25.7611 PRESSURE: 2452400 -11774.1 -205.621 -172.372 -205.621 -12216.7 -150.624 -186.459 -160.795 -13348.6 GPRESSURE: 2452400 552.798 76.192 50.0712 28.9736 46.1611 144.575 -14.9275 -143.284 -1257.58 PRESSAVG: 2452400 709.034 -96.5073 17.8494 -96.5073 578.68 34.6045 1.76878 25.2628 -1174 GPRESSAVG: 2452400 708.433 -99.3054 17.2102 -93.5777 579.479 31.5135 4.31264 21.0375 -1173.78 ENERGY: 2452400 6384.9885 12223.6118 5143.8375 232.2295 -113437.2088 1098.6916 0.7544 0.0000 35229.0464 -53124.0492 308.6550 -88353.0956 -52931.6641 309.5463 -12446.4842 -219.5415 456130.9390 37.9064 38.0434 SMD 2452500 -26.4476 -1.09328 -18.6676 0 0 -33.3084 PRESSURE: 2452500 -11929 -121.116 86.5688 -121.116 -11954.4 405.663 70.2315 388.756 -13117.6 GPRESSURE: 2452500 757.181 -118.637 262.528 32.4726 656.012 178.75 246.56 218.251 -1050.93 PRESSAVG: 2452500 740.296 -119.134 63.3722 -119.134 456.151 180.121 53.366 161.971 -1118.96 GPRESSAVG: 2452500 738.001 -127.453 51.9293 -122.922 460.68 177.318 45.7992 153.96 -1114.31 ENERGY: 2452500 6379.9179 12296.0570 5147.6126 231.2031 -113324.4819 1147.1778 1.4195 0.0000 35093.8652 -53027.2287 307.4706 -88121.0939 -52838.8079 308.2434 -12333.6923 120.7561 456005.7373 25.8283 28.1224 SMD 2452600 -26.6565 -1.47953 -18.4813 0 0 -46.3215 PRESSURE: 2452600 -11693.7 -536.396 87.2054 -536.396 -11538.7 24.2496 68.5274 12.1534 -13240.8 GPRESSURE: 2452600 829.51 -412.517 35.1919 -297.965 722.67 -46.765 152.42 -14.2991 -1023.66 PRESSAVG: 2452600 707.787 -143.153 19.6091 -143.153 508.478 139.237 2.56833 125.258 -1238.38 GPRESSAVG: 2452600 701.495 -139.372 24.2174 -144.84 505.856 141.355 -0.900136 117.205 -1241.37 ENERGY: 2452600 6336.7126 12279.0673 5070.2624 246.0491 -113561.2453 1398.2181 1.3865 0.0000 35289.1961 -52940.3532 309.1820 -88229.5493 -52750.6170 308.9513 -12157.7279 176.1743 456469.9129 -7.3707 -11.3383 SMD 2452700 -26.6665 -1.67678 -18.3647 0 0 -54.4926 PRESSURE: 2452700 -12234.2 -226.494 307.688 -226.494 -12290.4 -136.356 306.564 -147.597 -13945.3 GPRESSURE: 2452700 219.017 9.55167 -22.3814 -174.888 -109.57 -219.709 175.891 -177.84 -1628.12 PRESSAVG: 2452700 661.66 -84.565 14.9945 -84.565 598.455 38.2891 6.43603 25.106 -1212.63 GPRESSAVG: 2452700 666.693 -78.5048 19.6451 -82.4856 592.654 37.0006 19.5376 38.9472 -1214.2 ENERGY: 2452700 6467.3805 12229.5823 5037.2708 243.6705 -113024.8759 914.5042 0.9560 0.0000 35101.0611 -53030.4504 307.5337 -88131.5116 -52844.5481 309.2199 -12823.3167 -506.2251 457401.9505 15.8284 15.0475 SMD 2452800 -26.508 -1.77767 -18.6455 0 0 -35.0525 PRESSURE: 2452800 -11188.7 -365.562 88.9753 -365.562 -11795.2 356.979 71.3669 350.27 -14158.2 GPRESSURE: 2452800 916.655 -85.2508 -42.1345 -187.388 498.201 38.3918 -181.97 71.1444 -1681.67 PRESSAVG: 2452800 745.944 -101.297 -25.4302 -101.297 528.816 90.426 -36.8232 83.3138 -1324.08 GPRESSAVG: 2452800 740.187 -106.974 -27.835 -100.937 531.649 95.6126 -39.479 80.9325 -1332.28 ENERGY: 2452800 6429.1964 12304.3333 5066.0667 268.7385 -113251.2349 1048.2872 0.9589 0.0000 35145.1654 -52988.4886 307.9201 -88133.6540 -52801.9795 308.5990 -12380.6996 -88.9383 455492.6676 -16.4404 -20.1488 SMD 2452900 -26.2412 -1.63907 -18.9955 0 0 -10.8074 PRESSURE: 2452900 -11934.7 -127.961 65.1393 -127.961 -11556.3 387.332 57.0511 385.731 -13299.2 GPRESSURE: 2452900 759.434 -63.2093 20.7072 -95.8558 695.683 127.491 105.462 283.475 -1288.52 PRESSAVG: 2452900 790.723 -155.431 -31.3179 -155.431 584.725 133.553 -47.2416 129.092 -1365.56 GPRESSAVG: 2452900 789.319 -154.245 -32.4468 -155.599 582.015 137.765 -42.2462 133.781 -1366.07 ENERGY: 2452900 6347.6459 12319.8434 5081.7966 246.1560 -113535.8138 1309.1821 0.5812 0.0000 35176.9123 -53053.6964 308.1982 -88230.6087 -52862.3469 309.3182 -12263.3977 55.5333 454581.2508 3.2972 1.7548 SMD 2453000 -25.985 -1.32192 -19.2503 0 -0 6.82704 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2453000 -11853.5 -797.902 1.20895 -797.902 -11551.3 724.888 -1.64706 723.741 -13141.4 GPRESSURE: 2453000 614.623 -525.56 125.007 -653.478 646.164 492.855 -92.5693 601.534 -1416.11 PRESSAVG: 2453000 679.173 -194.383 58.9097 -194.383 560.451 191.349 55.4727 189.64 -1195.01 GPRESSAVG: 2453000 682.034 -188.158 58.4234 -193.309 573.477 178.995 45.8997 198.891 -1199.3 TIMING: 2453000 CPU: 57067.6, 0.0231977/step Wall: 57067.6, 0.0231977/step, 22.8562 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2453000 6327.0386 12227.0525 5064.8327 244.7337 -113144.0920 1235.2243 0.2932 0.0000 35046.0257 -52998.8912 307.0515 -88044.9170 -52813.8895 308.4852 -12182.0846 -51.7758 455772.5890 14.8721 18.7370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2453000 WRITING COORDINATES TO DCD FILE AT STEP 2453000 WRITING COORDINATES TO RESTART FILE AT STEP 2453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2453000 FINISHED WRITING RESTART VELOCITIES SMD 2453100 -26.2114 -1.22445 -19.1992 0 -0 3.20713 PRESSURE: 2453100 -11849.8 -311.898 286.864 -311.898 -12661.7 356.395 282.643 354.762 -13423.4 GPRESSURE: 2453100 358.265 -159.178 227.855 -335.632 -280.004 200.699 116.473 325.766 -1477.64 PRESSAVG: 2453100 783.634 -129.358 -24.0554 -129.358 510.125 185.129 -27.7928 181.381 -1151.64 GPRESSAVG: 2453100 776.374 -133.017 -13.2164 -126.106 501.197 193.074 -35.0349 164.377 -1140.45 ENERGY: 2453100 6445.3542 12241.5787 5078.8194 268.8772 -113349.3908 998.7550 0.2750 0.0000 35330.5730 -52985.1584 309.5445 -88315.7314 -52796.7918 308.4266 -12644.9701 -466.4601 456191.6191 47.3715 45.7082 SMD 2453200 -26.2742 -1.2082 -19.2093 0 -0 3.84227 PRESSURE: 2453200 -11345.6 -563.932 -180.675 -563.932 -11642.3 41.4592 -185.933 45.608 -12540.3 GPRESSURE: 2453200 1198.09 -147.425 -235.253 -340.791 762.651 -184.598 -117.708 -2.38647 -482.139 PRESSAVG: 2453200 695.489 -165.083 76.2353 -165.083 520.619 118.9 71.7097 119.461 -1187.05 GPRESSAVG: 2453200 703.616 -163.27 63.0533 -162.691 518.514 123.633 87.1624 117.071 -1188.19 ENERGY: 2453200 6370.2776 12261.1264 5106.6196 260.4740 -113534.5372 1313.0815 1.5104 0.0000 35226.8483 -52994.5993 308.6357 -88221.4477 -52813.5632 309.5794 -11842.7253 492.8666 454233.7168 9.6862 11.3115 SMD 2453300 -26.1754 -0.909313 -18.9395 0 0 -14.9705 PRESSURE: 2453300 -11808.2 -57.1444 -505.306 -57.1444 -11680.3 27.1304 -513.009 31.2943 -13366.8 GPRESSURE: 2453300 404.028 170.599 -320.791 60.238 334.932 -30.1448 -281.627 -16.5497 -1372.7 PRESSAVG: 2453300 597.53 -78.4543 -29.5214 -78.4543 497.032 67.6218 -34.2244 71.5075 -1202.15 GPRESSAVG: 2453300 592.975 -86.3749 -25.2781 -82.035 493.91 61.7286 -28.7693 82.3088 -1198.97 ENERGY: 2453300 6376.7181 12191.0834 5073.7060 244.4160 -113203.1059 1015.2300 0.3986 0.0000 35332.6078 -52968.9461 309.5623 -88301.5539 -52783.7210 309.4346 -12285.1403 -211.2460 456064.6092 -35.8618 -37.3615 SMD 2453400 -26.0984 -1.05593 -18.6634 0 0 -34.2261 PRESSURE: 2453400 -11217.9 -605.298 35.6938 -605.298 -11563.9 483.921 22.9637 488.024 -13443.5 GPRESSURE: 2453400 1021.62 -382.855 136.177 -309.501 689.482 281.287 32.4903 423.661 -1130.59 PRESSAVG: 2453400 771.616 -25.0518 -31.069 -25.0518 340.218 132.757 -42.0502 138.337 -1144.69 GPRESSAVG: 2453400 777.927 -17.8869 -26.5486 -24.2518 343.397 141.705 -54.4132 143.412 -1145.94 ENERGY: 2453400 6418.4252 12165.1026 5134.4990 243.0620 -113453.7840 1338.1538 0.4087 0.0000 35250.6428 -52903.4899 308.8442 -88154.1328 -52723.2430 309.5218 -12075.0874 193.5048 456115.7796 -10.9511 -8.2057 SMD 2453500 -26.4418 -1.62581 -18.3468 0 0 -56.2884 PRESSURE: 2453500 -11545.2 -100.712 -252.57 -100.712 -12007.2 431.848 -267.773 430.806 -13545.7 GPRESSURE: 2453500 720.844 129.519 -124.447 -36.3201 233.455 139.019 -306.729 186.709 -1282 PRESSAVG: 2453500 740.131 -65.3044 20.4725 -65.3044 360.343 133.846 9.38086 131.997 -1167.59 GPRESSAVG: 2453500 742.292 -61.8669 22.651 -68.7149 357.66 126.872 6.6923 126.174 -1167.7 ENERGY: 2453500 6467.2351 12266.1750 5017.7436 236.3174 -113235.0693 1162.7881 0.6025 0.0000 35195.0189 -52889.1886 308.3569 -88084.2075 -52705.5336 309.1274 -12366.0204 -109.2355 456117.5335 -22.3732 -22.5837 SMD 2453600 -26.9691 -1.66253 -18.4912 0 0 -46.3314 PRESSURE: 2453600 -11426.2 -351.935 135.7 -351.935 -11693.2 322.455 116.723 311.762 -13566.9 GPRESSURE: 2453600 749.663 56.2309 235.537 -115.607 229.832 144.049 60.9795 81.3395 -1480.65 PRESSAVG: 2453600 818.074 5.64843 86.1546 5.64843 525.526 93.7692 68.8951 84.9318 -1278.3 GPRESSAVG: 2453600 813.312 -0.206359 81.3649 6.6566 530.774 87.6934 65.5372 83.5586 -1282.12 ENERGY: 2453600 6343.9550 12216.2920 5095.0589 250.1412 -113039.2433 1017.6568 1.4071 0.0000 35229.2783 -52885.4540 308.6570 -88114.7322 -52702.1026 308.5267 -12228.7768 -167.0520 456492.5112 21.7671 20.6538 SMD 2453700 -26.9542 -1.49337 -18.8512 0 0 -21.3863 PRESSURE: 2453700 -11803.4 -70.8548 -97.8382 -70.8548 -11544.4 261.475 -117.556 245.85 -13676.8 GPRESSURE: 2453700 373.708 -64.6551 -6.02864 43.4489 437.589 25.0188 16.8998 128.188 -1404.49 PRESSAVG: 2453700 754.762 -43.3019 67.1447 -43.3019 560.225 119.325 46.9816 106.324 -1346.31 GPRESSAVG: 2453700 761.116 -48.8895 68.8045 -43.2932 551.827 131.815 42.9121 107.754 -1338.27 ENERGY: 2453700 6437.4460 12240.4913 5084.2955 230.8045 -113319.7918 1391.8739 1.7459 0.0000 35108.7802 -52824.3544 307.6013 -87933.1347 -52645.6735 309.1406 -12341.5446 -197.7309 456561.1238 -10.4417 -8.4429 SMD 2453800 -26.6088 -1.41725 -19.0562 0 0 -7.21178 PRESSURE: 2453800 -11595.1 -126.167 78.0132 -126.167 -11825.6 269.882 44.0621 258.717 -12778.4 GPRESSURE: 2453800 711.034 -204.166 107.539 -151.469 438.791 258.826 -93.3119 116.371 -837.466 PRESSAVG: 2453800 743.438 -42.2954 78.6066 -42.2954 478.211 164.754 49.5809 151.085 -1164.59 GPRESSAVG: 2453800 738.533 -33.0131 77.1176 -54.8017 484.792 158.256 52.3064 156.893 -1167.19 ENERGY: 2453800 6349.3532 12266.1631 5053.3539 237.8204 -113115.6915 1144.2069 2.4162 0.0000 35120.7411 -52941.6367 307.7061 -88062.3778 -52754.8800 309.3882 -12066.3819 104.1197 457480.2336 19.0198 18.7127 SMD 2453900 -26.3476 -1.13568 -19.1844 0 -0 1.6236 PRESSURE: 2453900 -11491.6 104.262 474.003 104.262 -11891.7 385.51 447.916 374.189 -13267.4 GPRESSURE: 2453900 652.649 0.526734 248.136 84.7101 343.271 209.644 204.9 191.937 -1080.93 PRESSAVG: 2453900 590.305 -18.0099 17.4573 -18.0099 531.498 102.566 -12.4757 88.7592 -1180.25 GPRESSAVG: 2453900 595.433 -27.632 26.1435 -21.2618 535.905 103.27 -14.536 86.0397 -1190.1 ENERGY: 2453900 6435.1780 12181.4335 5081.1786 244.8214 -113468.5398 1169.4410 1.8867 0.0000 35440.5486 -52914.0520 310.5080 -88354.6006 -52727.4238 309.1753 -12216.8824 -28.3370 456676.2262 -19.4838 -19.5886 SMD 2454000 -26.6672 -0.77791 -18.8675 0 0 -20.4647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2454000 -11747 -93.0539 213.666 -93.0539 -12143.9 -11.0238 216.002 -31.1904 -13794.6 GPRESSURE: 2454000 500.71 -99.3238 90.9551 -143.32 178.946 0.320573 207.263 -117.049 -1474.65 PRESSAVG: 2454000 722.947 -63.399 -42.4818 -63.399 415.641 77.308 -61.385 64.7831 -1175.84 GPRESSAVG: 2454000 716.545 -61.7931 -51.7336 -52.9119 406.968 70.122 -53.269 61.2773 -1166.65 TIMING: 2454000 CPU: 57091, 0.023303/step Wall: 57091, 0.023303/step, 22.9534 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2454000 6520.6601 12388.7544 5068.3061 239.4280 -113281.7784 1106.5068 0.8708 0.0000 35020.0136 -52937.2385 306.8236 -87957.2521 -52752.8952 309.6326 -12561.8369 -264.9966 457392.6379 -12.4188 -14.3786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2454000 WRITING COORDINATES TO DCD FILE AT STEP 2454000 WRITING COORDINATES TO RESTART FILE AT STEP 2454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2454000 FINISHED WRITING RESTART VELOCITIES SMD 2454100 -26.2734 -0.98441 -18.864 0 0 -20.7768 PRESSURE: 2454100 -11620.8 -146.281 -74.3538 -146.281 -11889.7 8.60192 -88.6881 -2.71012 -13161.9 GPRESSURE: 2454100 672.051 -168.493 136.934 -206.225 312.16 0.27332 -11.7321 133.667 -1146.75 PRESSAVG: 2454100 804.669 -63.027 -14.214 -63.027 488.303 34.7871 -26.6658 22.0714 -1220.43 GPRESSAVG: 2454100 795.958 -61.2523 -17.247 -62.9196 493.479 39.7954 -21.922 24.361 -1222.56 ENERGY: 2454100 6402.5851 12105.3876 5054.8898 271.5639 -113253.4649 1036.2709 1.2523 0.0000 35279.8189 -53101.6964 309.0998 -88381.5153 -52922.2596 308.7768 -12224.1185 -54.1805 456822.5640 24.1819 22.2926 SMD 2454200 -25.9249 -1.28617 -18.4739 0 0 -47.9499 PRESSURE: 2454200 -10490.5 -99.1812 247.332 -99.1812 -11445.9 257.511 228.047 243.428 -12774.7 GPRESSURE: 2454200 1435.73 -136.159 88.1087 -161.46 832.845 195.921 34.7721 251.969 -634.778 PRESSAVG: 2454200 864.999 29.2889 -103.39 29.2889 409.466 37.1429 -119.891 23.7961 -1244.88 GPRESSAVG: 2454200 872.604 32.1498 -98.1221 30.5727 404.352 38.1103 -128.144 24.5179 -1243.18 ENERGY: 2454200 6295.4335 12301.5086 5046.7063 242.6061 -113804.3818 1502.9856 1.4833 0.0000 35341.8540 -53071.8045 309.6433 -88413.6585 -52885.8700 309.3817 -11570.3648 544.5991 455096.2725 9.8624 11.2597 SMD 2454300 -25.7626 -1.40112 -18.4185 0 0 -51.868 PRESSURE: 2454300 -10992.9 73.0373 -151.193 73.0373 -11816.5 -258.215 -160.431 -264.805 -13446 GPRESSURE: 2454300 851.456 -122.054 -150.143 -102.297 288.77 -78.4024 -54.9258 -75.3496 -1356.05 PRESSAVG: 2454300 825.055 7.72795 43.1787 7.72795 395.207 26.2798 30.4331 15.1576 -1282.75 GPRESSAVG: 2454300 826.48 1.9794 40.4325 15.1261 404.675 32.4813 39.3773 6.65706 -1284.36 ENERGY: 2454300 6357.8828 12257.1568 5132.8077 222.1713 -112985.7036 1019.2903 1.4663 0.0000 34952.3952 -53042.5332 306.2311 -87994.9283 -52858.2028 308.7629 -12085.1386 -71.9397 456534.4504 -20.8309 -17.7347 SMD 2454400 -25.5856 -1.68743 -18.688 0 0 -33.213 PRESSURE: 2454400 -11534.3 178.72 -100.905 178.72 -12011.3 -9.66489 -113.044 -14.5475 -13448.8 GPRESSURE: 2454400 782.365 128.808 -64.6502 -48.8307 155.158 65.4273 -10.1519 3.93693 -1295.84 PRESSAVG: 2454400 725.131 -26.372 68.6596 -26.372 438.054 41.282 57.7565 35.7956 -1177.2 GPRESSAVG: 2454400 728.883 -26.0621 72.2411 -25.0754 434.643 22.7459 53.3089 39.5745 -1176.22 ENERGY: 2454400 6324.3533 12169.1936 5094.8361 234.6980 -113119.3020 1068.8275 1.3332 0.0000 35189.9269 -53036.1334 308.3123 -88226.0603 -52851.8602 308.4221 -12331.4677 -119.4382 456650.9399 -4.6702 -4.2313 SMD 2454500 -25.9645 -1.42161 -18.3857 0 0 -54.2805 PRESSURE: 2454500 -11570.9 -245.855 160.505 -245.855 -11967.3 137.902 149.764 134.884 -13348.2 GPRESSURE: 2454500 635.204 15.9901 306.228 -38.9279 266.747 114.018 254.66 165.971 -1277.18 PRESSAVG: 2454500 825.155 -140.39 42.0608 -140.39 390.134 57.6605 28.7377 54.3944 -1145.78 GPRESSAVG: 2454500 817.964 -128.724 45.3727 -141.333 384.771 73.0934 26.7354 51.9466 -1149.4 ENERGY: 2454500 6352.6172 12259.7811 5061.0305 218.1978 -113233.6631 1192.4189 1.0871 0.0000 35211.2820 -52937.2486 308.4994 -88148.5306 -52752.5492 309.2855 -12295.4756 -125.0764 456621.8720 23.1692 17.7796 SMD 2454600 -26.2141 -1.33821 -18.3456 0 0 -57.1427 PRESSURE: 2454600 -11381.1 74.7575 520.323 74.7575 -11489.6 196.202 519.989 195.993 -13123.8 GPRESSURE: 2454600 829.508 76.8175 212.173 -7.13859 718.274 57.4558 344.201 211.873 -1010.9 PRESSAVG: 2454600 716.32 28.0187 197.491 28.0187 524.764 126.174 196.193 122.433 -1269.39 GPRESSAVG: 2454600 723.643 26.4291 183.986 33.8596 526.567 125.14 195.802 127.203 -1266.91 ENERGY: 2454600 6424.5184 12162.7354 5064.7238 248.0789 -113156.2330 1196.2710 0.6176 0.0000 35228.1588 -52831.1290 308.6472 -88059.2878 -52644.4477 309.7382 -11998.1305 178.9592 456182.2913 -9.4343 -5.5678 SMD 2454700 -26.2823 -1.44819 -18.5207 0 0 -45.0454 PRESSURE: 2454700 -11048.3 94.7841 144.073 94.7841 -11238.7 -17.05 150.05 -10.5109 -13023.4 GPRESSURE: 2454700 1021.79 -37.119 140.942 53.2369 910.973 -78.5393 229.238 -27.4939 -747.696 PRESSAVG: 2454700 802.57 120.496 71.0874 120.496 490.801 63.3771 73.9937 66.7818 -1245.24 GPRESSAVG: 2454700 804.898 108.266 88.5457 100.536 490.231 56.1853 65.87 58.6414 -1236.98 ENERGY: 2454700 6487.8451 12252.2990 5033.3600 248.7806 -113350.7023 1228.8680 0.7149 0.0000 35234.0823 -52864.7524 308.6991 -88098.8347 -52679.1779 309.6508 -11770.1243 395.0211 456555.6579 16.0425 19.3843 SMD 2454800 -26.2759 -1.19107 -18.7513 0 0 -29.0897 PRESSURE: 2454800 -11869.9 -29.1044 2.53297 -29.1044 -12006.7 243.697 9.0046 244.041 -13791.7 GPRESSURE: 2454800 267.306 103.794 -34.1525 4.64685 219.482 241.006 3.10489 122.35 -1558.67 PRESSAVG: 2454800 754.371 -63.4851 106.506 -63.4851 469.942 85.3472 113.398 90.313 -1221.11 GPRESSAVG: 2454800 752.976 -58.166 88.6295 -56.894 470.965 81.3342 125.059 101.996 -1228.96 ENERGY: 2454800 6368.1937 12286.7401 5094.8003 233.1374 -112983.7312 896.5349 0.5449 0.0000 35242.3447 -52861.4352 308.7715 -88103.7800 -52669.4455 309.2240 -12556.0888 -357.2939 457625.1323 1.0688 -1.6724 SMD 2454900 -26.1827 -1.27242 -19.3604 0 -0 13.1602 PRESSURE: 2454900 -11821.5 303.458 239.921 303.458 -11782.7 208.526 226.44 209.511 -13832.5 GPRESSURE: 2454900 522.396 96.8075 48.3423 271.815 679.533 -44.1002 105.534 161.81 -1283.19 PRESSAVG: 2454900 691.295 50.3703 98.6555 50.3703 599.083 251.891 94.9143 251.134 -1280.91 GPRESSAVG: 2454900 686.415 54.4996 104.656 56.2388 605.835 263.689 82.6044 228.982 -1283.41 ENERGY: 2454900 6356.0061 12185.6483 5019.4268 259.9669 -113267.1670 1307.1165 0.7900 0.0000 35166.8617 -52971.3506 308.1102 -88138.2124 -52791.3619 309.7706 -12478.9244 -27.0858 456200.6066 3.1559 2.9463 SMD 2455000 -26.4733 -0.966183 -19.5272 0 -0 24.6757 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2455000 -11409.2 493.488 377.474 493.488 -11352.2 502.925 370.892 513.268 -13403.8 GPRESSURE: 2455000 618.971 289.178 222.531 399.153 688.275 311.747 160.23 360.351 -1317.21 PRESSAVG: 2455000 740.136 110.352 62.7804 110.352 575.103 114.787 52.9906 120.489 -1315.51 GPRESSAVG: 2455000 742.934 112.615 65.3854 105.635 562.361 117.601 66.1916 133.656 -1317.58 TIMING: 2455000 CPU: 57114.2, 0.0232948/step Wall: 57114.2, 0.0232948/step, 22.9389 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2455000 6393.9621 12208.6765 5050.3926 238.7846 -113568.9876 1323.5171 0.3575 0.0000 35339.3640 -53013.9333 309.6215 -88353.2972 -52835.0449 309.6202 -12055.0681 -3.3207 455915.4519 -0.0915 -4.0943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2455000 WRITING COORDINATES TO DCD FILE AT STEP 2455000 WRITING COORDINATES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART VELOCITIES SMD 2455100 -26.5422 -0.66648 -19.1768 0 -0 0.262962 PRESSURE: 2455100 -10843 425.019 -199.559 425.019 -11242.8 7.60751 -203.864 3.03626 -13399.1 GPRESSURE: 2455100 976.094 159.594 -214.928 457.455 705.803 -233.104 -120.965 -142.798 -1224.4 PRESSAVG: 2455100 863.441 80.4799 44.9761 80.4799 548.382 35.191 45.7249 34.2309 -1362.63 GPRESSAVG: 2455100 852.982 69.7755 40.4316 83.1845 551.284 30.8737 49.4693 31.9176 -1352.79 ENERGY: 2455100 6407.5003 12174.7664 5061.8090 229.6022 -113277.3672 1242.0938 0.1974 0.0000 35142.8322 -53018.5658 307.8996 -88161.3980 -52833.9606 309.5657 -11828.3189 152.4985 456706.1747 16.3978 17.1593 SMD 2455200 -26.1406 -0.798153 -18.758 0 0 -28.9014 PRESSURE: 2455200 -10988.2 -203.768 -148.84 -203.768 -12064.4 -16.1387 -138.05 -23.8814 -14306.8 GPRESSURE: 2455200 723.264 9.041 -238.329 -128.535 172.592 -119.699 69.6409 19.3588 -1768.73 PRESSAVG: 2455200 818.145 110.411 90.4303 110.411 497.858 53.9242 91.4939 48.3418 -1323.65 GPRESSAVG: 2455200 827.315 115.938 96.0446 115.058 501.369 56.8962 97.7423 50.1235 -1326.51 ENERGY: 2455200 6346.9500 12200.5079 5044.8743 262.2518 -113225.7042 1069.1240 0.9113 0.0000 35348.8498 -52952.2352 309.7046 -88301.0850 -52762.6000 308.6331 -12453.1277 -290.9581 457050.5542 -2.5479 0.7241 SMD 2455300 -25.8837 -1.06401 -18.5578 0 0 -42.8817 PRESSURE: 2455300 -10880.5 -130.757 -1.6248 -130.757 -11675 182.459 -0.439821 169.084 -13383.6 GPRESSURE: 2455300 912.746 -19.1245 -33.79 -13.7573 608.462 278.772 -172.374 336.504 -1008.47 PRESSAVG: 2455300 810.593 59.1794 133.734 59.1794 540.108 131.433 139.794 122.196 -1376.69 GPRESSAVG: 2455300 806.559 62.6027 131.169 66.6955 541.375 123.244 125.291 120.064 -1376.38 ENERGY: 2455300 6430.8784 12259.5875 5087.6836 241.2616 -113479.7726 1399.0241 1.3841 0.0000 35177.2502 -52882.7031 308.2012 -88059.9533 -52691.6438 309.0333 -11979.7168 170.9126 455765.6144 -8.6628 -9.4816 SMD 2455400 -26.2231 -1.32092 -18.4425 0 0 -50.9623 PRESSURE: 2455400 -11195.2 -402.114 -45.243 -402.114 -11911.7 235.939 -51.9148 214.538 -13136.3 GPRESSURE: 2455400 646.609 -56.1879 -92.4027 -207.784 456.711 180.827 284.275 195.313 -1037.5 PRESSAVG: 2455400 908.218 -73.7751 71.6465 -73.7751 481.412 119.318 68.8995 99.4304 -1379.77 GPRESSAVG: 2455400 906.175 -71.3014 69.7172 -86.4005 484.395 126.236 74.9948 95.2029 -1385.48 ENERGY: 2455400 6421.5506 12201.8245 4996.2585 242.1968 -113409.3503 1213.3528 2.3320 0.0000 35445.0795 -52886.7557 310.5477 -88331.8351 -52701.3397 309.4829 -12081.0610 21.9401 455557.1085 3.2857 1.6970 SMD 2455500 -26.4404 -1.46037 -18.7494 0 0 -29.7083 PRESSURE: 2455500 -10981.5 -508.846 -471.934 -508.846 -11760.9 332.323 -474.522 311.172 -13126.3 GPRESSURE: 2455500 787.458 -196.765 -253.899 -296.624 878.442 140.613 -189.744 302.492 -948.114 PRESSAVG: 2455500 726.311 -102.622 50.1678 -102.622 490.68 132.903 41.1125 113.611 -1273.73 GPRESSAVG: 2455500 735.304 -107.608 52.146 -104.235 491.23 133.578 39.9345 114.879 -1271.66 ENERGY: 2455500 6400.8149 12177.2775 5047.0961 258.6324 -113197.0416 1164.0202 2.6445 0.0000 35354.8320 -52791.7241 309.7570 -88146.5561 -52604.6628 310.0782 -11956.2530 239.2617 457099.1359 -18.9133 -15.0433 SMD 2455600 -26.7322 -1.42996 -19.084 0 0 -6.52917 PRESSURE: 2455600 -11139.4 -791.101 21.4978 -791.101 -11559.2 587.164 18.1502 564.627 -13350.6 GPRESSURE: 2455600 869.646 -343.688 97.8462 -164.985 570.983 493.481 1.49379 550.124 -1127.34 PRESSAVG: 2455600 829.387 -189.666 -64.6368 -189.666 390.709 238.082 -64.3888 216.359 -1244.42 GPRESSAVG: 2455600 825.353 -183.257 -50.9233 -187.022 385.896 238.472 -69.6075 221.353 -1241.43 ENERGY: 2455600 6472.1450 12244.1995 5067.3984 250.2018 -113545.2484 1374.4585 2.4504 0.0000 35322.3682 -52812.0266 309.4726 -88134.3947 -52626.0782 310.0708 -12016.3917 104.4311 456501.1258 -8.1079 -10.0608 SMD 2455700 -26.9899 -1.42054 -18.8592 0 0 -22.2218 PRESSURE: 2455700 -11064.2 -692.157 -344.953 -692.157 -11748.2 290.116 -342.062 267.004 -13405.1 GPRESSURE: 2455700 734.738 -320.912 -240.004 -272.787 346.337 249.676 -253.07 151.708 -1235.86 PRESSAVG: 2455700 897.611 -185.391 -85.6045 -185.391 420.758 242.045 -88.3892 216.549 -1297.3 GPRESSAVG: 2455700 901.159 -196.834 -100.638 -183.199 419.065 237.738 -79.9566 213.323 -1291.6 ENERGY: 2455700 6431.7600 12219.1828 5074.5828 247.9460 -113456.3747 1276.6114 1.5328 0.0000 35332.8053 -52871.9535 309.5641 -88204.7588 -52684.9846 309.7151 -12072.5024 -51.5939 456717.9345 7.0234 9.5410 SMD 2455800 -26.4147 -1.41599 -18.3518 0 0 -57.5446 PRESSURE: 2455800 -11368.1 -383.65 155.196 -383.65 -10908.9 497.459 134.741 487.641 -13675.3 GPRESSURE: 2455800 1005.37 -267.724 216.243 -199.696 1046.41 308.108 125.216 325.088 -1199.4 PRESSAVG: 2455800 937.475 -64.6488 7.21995 -64.6488 471.584 133.895 -6.85263 120.652 -1432.95 GPRESSAVG: 2455800 939.77 -67.6327 16.6625 -73.5846 481.432 135.956 -20.7719 121.611 -1436.65 ENERGY: 2455800 6359.5913 12316.8691 5070.6672 257.7426 -113511.7967 1370.7903 1.3633 0.0000 35216.6249 -52918.1480 308.5462 -88134.7729 -52736.0480 309.3533 -11984.1081 284.1297 455055.9560 -7.9621 -5.1511 SMD 2455900 -25.5441 -1.46792 -17.9908 0 0 -82.6907 PRESSURE: 2455900 -10695.2 -169.329 -348.936 -169.329 -12166.8 479.207 -364.709 462.454 -13602.9 GPRESSURE: 2455900 1403.41 -8.89441 -188.872 -11.1305 197.34 312.392 -144.242 215.983 -1114.11 PRESSAVG: 2455900 827.257 -74.2149 11.3927 -74.2149 555.462 183.032 -4.74606 167.077 -1352.07 GPRESSAVG: 2455900 826.072 -78.5301 0.385255 -76.7472 555.632 186.955 6.81419 176.658 -1352.06 ENERGY: 2455900 6466.0094 12191.7041 5114.6762 235.0365 -113440.4011 1375.7550 1.5374 0.0000 35146.8636 -52908.8189 307.9350 -88055.6825 -52724.0927 309.3581 -12154.9493 162.2138 455115.3980 10.2156 9.8806 SMD 2456000 -25.8623 -1.99527 -18.0649 0 0 -77.6157 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2456000 -11972.4 181.943 70.1201 181.943 -12549.2 268.646 55.4976 263.67 -14315.4 GPRESSURE: 2456000 667.078 3.96224 99.7559 -183.276 89.4479 142.337 -222.229 232.185 -1700.28 PRESSAVG: 2456000 890.415 56.0857 -129.339 56.0857 455.626 150.583 -144.768 140.762 -1297.23 GPRESSAVG: 2456000 883.739 66.0627 -110.882 55.2152 445.666 142.022 -152.724 124.574 -1290.31 TIMING: 2456000 CPU: 57137.4, 0.0231736/step Wall: 57137.4, 0.0231736/step, 22.8131 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2456000 6374.1683 12243.6684 5151.6441 260.2910 -113231.5256 1127.3803 1.0145 0.0000 35097.5659 -52975.7930 307.5030 -88073.3589 -52787.7624 308.9804 -12945.6977 -314.5860 455129.2086 16.2697 13.0323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2456000 WRITING COORDINATES TO DCD FILE AT STEP 2456000 WRITING COORDINATES TO RESTART FILE AT STEP 2456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2456000 FINISHED WRITING RESTART VELOCITIES SMD 2456100 -26.4912 -1.85635 -18.2987 0 0 -61.4375 PRESSURE: 2456100 -11420.9 168.482 71.7628 168.482 -11465.9 356.329 59.7743 365.875 -13766.9 GPRESSURE: 2456100 800.795 89.3997 -13.0297 -87.478 943.988 341.644 30.6296 280.214 -1140.69 PRESSAVG: 2456100 892.939 61.3832 -104.077 61.3832 503.731 212.618 -117.217 213.458 -1427.68 GPRESSAVG: 2456100 894.469 54.8448 -118.645 83.9098 510.894 215.639 -103.222 219.024 -1437.84 ENERGY: 2456100 6485.4561 12325.4494 5056.4422 244.3051 -113643.9504 1321.2001 0.6771 0.0000 35333.8548 -52876.5655 309.5733 -88210.4204 -52696.2997 308.9496 -12217.9131 201.3635 454968.8260 -10.3355 -10.8273 SMD 2456200 -26.9354 -1.62861 -18.7312 0 0 -31.4571 PRESSURE: 2456200 -11238.5 101.449 -337.118 101.449 -11610.5 323.357 -365.446 331.96 -13392.4 GPRESSURE: 2456200 839.596 73.3415 -273.192 85.3454 415.298 200.957 -211.345 107.651 -1150.1 PRESSAVG: 2456200 801.07 132.132 -91.3507 132.132 610.156 115.993 -108.331 123.067 -1287.08 GPRESSAVG: 2456200 790.598 144.531 -94.7319 111.918 604.794 127.706 -99.9047 115.64 -1284.55 ENERGY: 2456200 6402.2152 12354.2438 5070.0045 273.4221 -113153.1194 942.9989 1.5950 0.0000 35114.1780 -52994.4619 307.6486 -88108.6399 -52808.8944 309.6741 -12080.4339 34.9302 456509.1973 41.3832 36.9485 LDB: ============= START OF LOAD BALANCING ============== 57186.5 LDB: ============== END OF LOAD BALANCING =============== 57186.5 SMD 2456300 -26.8011 -1.38419 -18.8921 0 0 -20.3533 PRESSURE: 2456300 -11535.3 -109.887 212 -109.887 -12028 125.411 185.703 127.482 -14018 GPRESSURE: 2456300 606.704 5.7798 159.899 -41.9885 458.502 18.398 53.7928 64.349 -1826.88 PRESSAVG: 2456300 812.525 11.3101 5.20552 11.3101 582.762 196.565 -19.0023 198.253 -1426.72 GPRESSAVG: 2456300 811.91 5.66301 15.5404 22.2441 583.522 180.048 -30.8677 210.158 -1428.75 ENERGY: 2456300 6408.9238 12243.6669 5051.2382 245.7611 -113322.6735 1116.4387 1.8969 0.0000 35362.1670 -52892.5810 309.8213 -88254.7480 -52696.8654 308.9773 -12527.1015 -253.8918 456097.8521 -10.4781 -11.1042 LDB: ============= START OF LOAD BALANCING ============== 57188.8 LDB: TIME 57188.8 LOAD: AVG 1.54636 MAX 1.59236 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26216 LDB: TIME 57188.8 LOAD: AVG 1.54636 MAX 1.59236 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26216 LDB: ============== END OF LOAD BALANCING =============== 57188.8 SMD 2456400 -26.4893 -1.33054 -19.2259 0 -0 2.77463 PRESSURE: 2456400 -10854.9 161.729 -369.438 161.729 -11951.9 141.756 -388.205 130.005 -13301.7 GPRESSURE: 2456400 1053.87 19.0461 -143.748 237.611 183.581 8.80535 -238.992 69.1591 -1378.01 PRESSAVG: 2456400 788.34 32.978 -109.258 32.978 519.767 102.102 -132.069 93.5257 -1274.67 GPRESSAVG: 2456400 795.16 29.8675 -107.531 28.959 518.317 109.601 -140.451 92.4356 -1272.15 ENERGY: 2456400 6326.8262 12289.5410 5087.0163 238.7109 -113304.5087 1161.6616 1.4228 0.0000 35319.9780 -52879.3519 309.4517 -88199.3298 -52698.6970 309.8035 -12036.1653 -46.8527 456627.6541 11.1463 13.7769 SMD 2456500 -26.1356 -0.867241 -19.4023 0 -0 14.9587 PRESSURE: 2456500 -10647.6 109.551 35.1365 109.551 -11800.4 440.258 8.15115 435.894 -12736 GPRESSURE: 2456500 907.453 -6.93453 205.095 218.004 315.33 231.77 56.5549 290.177 -795.39 PRESSAVG: 2456500 751.911 -12.5284 -103.735 -12.5284 570.402 211.9 -124.12 202.421 -1336.11 GPRESSAVG: 2456500 747.885 -12.6859 -104.186 -9.87875 570.814 207.118 -127.785 191.309 -1336.04 ENERGY: 2456500 6401.4746 12312.4870 5091.7259 255.0234 -113430.0104 1133.3752 2.3292 0.0000 35331.4442 -52902.1510 309.5521 -88233.5952 -52718.4190 309.8476 -11728.0152 142.4645 456344.2233 -4.5995 -5.7798 SMD 2456600 -26.1691 -0.690636 -19.2308 0 -0 2.97303 PRESSURE: 2456600 -11189 86.463 60.6736 86.463 -11224.4 307.106 28.7761 302.237 -13703.5 GPRESSURE: 2456600 1079.93 -61.3915 7.30991 -29.5039 1087.45 326.209 23.2314 146.485 -1292.15 PRESSAVG: 2456600 703.82 7.41459 -51.8316 7.41459 589.323 61.9429 -82.5673 61.0413 -1260.59 GPRESSAVG: 2456600 705.639 7.93282 -60.9318 7.54019 595.327 68.187 -69.043 70.9855 -1266.69 ENERGY: 2456600 6532.2540 12244.7226 5119.4033 253.1606 -113478.5560 1221.6363 1.8356 0.0000 35061.7048 -53043.8389 307.1889 -88105.5437 -52859.3510 309.5379 -12038.9922 291.7403 455793.8610 10.8518 11.4261 SMD 2456700 -26.3234 -1.14268 -19.148 0 0 -2.8483 PRESSURE: 2456700 -11880.9 154.202 382.06 154.202 -11877.4 328.111 358.4 325.724 -13607.3 GPRESSURE: 2456700 355.743 178.498 101.148 -61.4081 569.254 188.123 104.7 127.712 -1619.47 PRESSAVG: 2456700 727.062 -42.8407 59.1112 -42.8407 633.491 166.11 27.2491 162.11 -1337.78 GPRESSAVG: 2456700 734.722 -40.3857 60.358 -38.6541 627.481 172.612 12.8379 148.004 -1331.96 ENERGY: 2456700 6510.5780 12297.9226 5026.4512 251.3853 -113083.7253 875.4773 1.5535 0.0000 35079.4510 -53040.9064 307.3443 -88120.3575 -52856.4500 308.6898 -12455.2037 -231.4923 456358.6757 7.5922 10.0812 SMD 2456800 -26.5253 -1.43316 -19.0051 0 0 -12.8473 PRESSURE: 2456800 -11326.2 -177.827 -17.7519 -177.827 -11936.5 418.729 -36.6549 413.543 -13222.8 GPRESSURE: 2456800 868.365 -255.708 -50.1985 -177.593 384.883 318.598 -22.5729 519.401 -1321.29 PRESSAVG: 2456800 721.852 -51.168 -31.8188 -51.168 605.417 174.552 -50.7363 167.787 -1252.82 GPRESSAVG: 2456800 717.667 -49.7341 -25.4803 -63.9188 606.201 157.446 -47.1192 186.094 -1260.56 ENERGY: 2456800 6431.7346 12263.3372 5059.9637 259.7431 -113223.8492 1087.8951 1.3396 0.0000 35152.7356 -52967.1003 307.9864 -88119.8358 -52785.4094 308.8286 -12161.8175 -22.6799 456851.2100 24.8148 21.1025 SMD 2456900 -26.2698 -1.28433 -18.8586 0 0 -23.0938 PRESSURE: 2456900 -11740.7 -34.0426 -67.7127 -34.0426 -12028.4 488.573 -78.0691 478.185 -13355.3 GPRESSURE: 2456900 774.145 -18.4997 -63.6872 -26.5914 462.121 482.76 -83.3263 259.561 -1066.53 PRESSAVG: 2456900 736.125 -44.2971 -83.7009 -44.2971 529.711 124.04 -97.6324 118.555 -1282.1 GPRESSAVG: 2456900 739.295 -54.2043 -89.6323 -36.3438 531.012 133.926 -97.5207 121.171 -1278.82 ENERGY: 2456900 6313.5758 12262.2341 5046.1681 249.1515 -113622.2479 1304.0417 1.4768 0.0000 35477.5640 -52968.0359 310.8324 -88445.5999 -52782.0484 310.0915 -12374.7715 56.5805 456622.0047 -5.4229 -2.8370 SMD 2457000 -25.9213 -1.33712 -18.891 0 0 -20.9165 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2457000 -11236.4 152.921 -369.886 152.921 -11508.8 529.933 -388.544 512.376 -13033.8 GPRESSURE: 2457000 797.39 208.564 -309.851 -24.7357 672.471 190.868 -173.05 315.246 -942.388 PRESSAVG: 2457000 721.265 -15.5968 -45.9016 -15.5968 452.953 185.804 -62.2306 168.45 -1194.87 GPRESSAVG: 2457000 714.077 -3.34563 -38.9939 -20.474 452.864 182.627 -53.894 155.286 -1201.44 TIMING: 2457000 CPU: 57160.6, 0.0231926/step Wall: 57160.6, 0.0231926/step, 22.8254 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2457000 6456.9105 12307.4295 5070.8054 240.4426 -113588.2769 1336.2428 2.2802 0.0000 35293.9113 -52880.2546 309.2233 -88174.1659 -52697.6589 309.7030 -11926.3307 175.8242 455781.7739 -6.8836 -11.5011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2457000 WRITING COORDINATES TO DCD FILE AT STEP 2457000 WRITING COORDINATES TO RESTART FILE AT STEP 2457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2457000 FINISHED WRITING RESTART VELOCITIES SMD 2457100 -26.0696 -1.3829 -19.0199 0 0 -12.0238 PRESSURE: 2457100 -11456.8 39.7173 -93.7086 39.7173 -11690.5 218.602 -110.509 210.353 -12985.3 GPRESSURE: 2457100 505.352 19.7359 -185.283 71.3219 230.044 225.544 -134.674 55.2896 -972.617 PRESSAVG: 2457100 716.086 -69.4715 85.2292 -69.4715 415.852 224.744 66.3311 212.235 -1089.04 GPRESSAVG: 2457100 718.817 -64.1446 75.9877 -70.6223 411.711 229.904 66.6279 213.071 -1088.51 ENERGY: 2457100 6390.7336 12374.0672 5049.7805 255.8858 -113338.7696 1178.7701 1.1501 0.0000 35164.0944 -52924.2878 308.0859 -88088.3822 -52741.4789 309.3392 -12044.2226 -79.0739 456498.7990 14.2999 14.0046 SMD 2457200 -26.7457 -1.75539 -18.8323 0 0 -25.1311 PRESSURE: 2457200 -11348.6 -266.968 -182.367 -266.968 -11261.9 159.383 -192.424 150.683 -12799.4 GPRESSURE: 2457200 612.351 -112.836 -54.5803 -129.602 755.517 153.912 100.554 104.713 -913.713 PRESSAVG: 2457200 738.113 -118.147 49.7471 -118.147 417.565 149.64 36.4625 144.587 -1139.46 GPRESSAVG: 2457200 738.954 -128.46 43.2807 -122.086 427.468 159.134 36.3195 145.409 -1130.52 ENERGY: 2457200 6334.9680 12250.2452 5032.1020 250.4615 -113207.9260 1265.8736 1.4233 0.0000 35083.3774 -52989.4748 307.3787 -88072.8523 -52805.4479 308.9358 -11803.3123 151.3849 457045.0474 5.4065 11.9668 SMD 2457300 -26.8689 -1.71046 -18.9531 0 0 -16.8056 PRESSURE: 2457300 -11424.4 -586.252 181.881 -586.252 -11820.5 131.984 164.128 116.075 -13310.9 GPRESSURE: 2457300 729.521 -348.229 34.0017 -455.871 410.84 8.46762 121.737 37.3523 -1058.38 PRESSAVG: 2457300 705.473 -275.77 36.3042 -275.77 435.047 200.888 22.621 185.52 -1128.06 GPRESSAVG: 2457300 710.273 -258.845 42.9257 -276.054 423.343 187.255 19.1487 191.351 -1127.02 ENERGY: 2457300 6397.9451 12261.4477 4985.1805 250.5305 -113091.5537 1110.7935 1.5935 0.0000 35140.4459 -52943.6170 307.8787 -88084.0629 -52756.1511 309.2261 -12185.2699 27.3270 455257.3674 4.1519 2.1977 SMD 2457400 -26.7808 -1.78828 -18.5723 0 0 -43.3354 PRESSURE: 2457400 -11943.3 9.71696 35.4317 9.71696 -12154 298.829 14.6472 287.507 -13690.2 GPRESSURE: 2457400 280.906 -5.57565 -3.47041 139.278 318.201 370.576 -139.972 399.634 -1314.81 PRESSAVG: 2457400 779.088 -74.2647 26.1856 -74.2647 448.593 208.169 7.41293 195.487 -1226.87 GPRESSAVG: 2457400 774.821 -82.7883 32.0633 -59.0408 452.06 206.328 19.2844 194.608 -1223.81 ENERGY: 2457400 6434.8300 12363.6783 5049.0959 238.3168 -113458.0093 1078.1947 2.0762 0.0000 35391.7635 -52900.0538 310.0806 -88291.8174 -52713.9981 309.9468 -12595.8292 -238.5675 453998.3831 0.2721 1.0227 SMD 2457500 -26.7609 -1.94942 -17.959 0 0 -86.0136 PRESSURE: 2457500 -11352.3 -74.4826 405.834 -74.4826 -11537 12.567 384.418 7.36602 -13281.1 GPRESSURE: 2457500 955.127 -31.1588 78.8825 44.6494 1054.24 89.26 275.401 -55.3291 -851.49 PRESSAVG: 2457500 675.617 -57.218 72.3472 -57.218 532.73 212.052 52.1487 206.383 -1198.07 GPRESSAVG: 2457500 671.702 -51.7974 73.2921 -65.4141 537.552 215.096 42.2822 204.266 -1202.63 ENERGY: 2457500 6388.3864 12219.7964 5039.5315 244.6988 -113576.0425 1316.2295 1.7540 0.0000 35349.9387 -53015.7072 309.7142 -88365.6459 -52826.7817 309.4040 -12056.8029 385.9581 454699.4392 3.4253 2.2092 SMD 2457600 -26.9239 -1.64949 -17.8758 0 0 -91.8663 PRESSURE: 2457600 -11552.8 -150.282 192.966 -150.282 -11838.1 252.583 189.831 244.189 -13998.4 GPRESSURE: 2457600 530.843 -66.5658 68.182 -174.248 462.594 -34.2139 205.941 185.31 -1692.25 PRESSAVG: 2457600 848.418 2.83115 34.116 2.83115 379.416 167.485 23.5551 160.462 -1226.51 GPRESSAVG: 2457600 847.643 -5.06203 33.7682 -3.5107 386.874 164.145 14.4308 159.586 -1239.98 ENERGY: 2457600 6509.2057 12268.0154 5100.0851 258.7602 -113320.6933 974.4372 0.7800 0.0000 35258.6446 -52950.7650 308.9143 -88209.4096 -52765.2817 309.7694 -12463.0985 -232.9360 455971.2851 0.4407 -1.8191 SMD 2457700 -26.7721 -1.57124 -18.0283 0 0 -81.3407 PRESSURE: 2457700 -10841.9 -447.34 -20.8399 -447.34 -10795 443.703 -32.852 428.89 -12940.3 GPRESSURE: 2457700 1027.93 -69.9016 -95.6468 -47.7573 955.825 259.714 101.254 364.209 -830.301 PRESSAVG: 2457700 753.209 -37.7514 63.7534 -37.7514 507.226 211.553 55.3321 199.393 -1289.81 GPRESSAVG: 2457700 755.464 -44.3216 73.9589 -28.5625 490.009 209.545 59.6521 197.55 -1283.17 ENERGY: 2457700 6290.6107 12464.5372 5035.6336 243.4500 -113300.4957 1272.5802 1.9984 0.0000 35177.5134 -52814.1720 308.2035 -87991.6854 -52627.0466 309.4965 -11525.7263 384.4857 455581.8637 -9.7932 -12.5675 SMD 2457800 -26.9062 -1.73105 -18.5172 0 0 -47.4427 PRESSURE: 2457800 -11008.7 -51.341 89.6994 -51.341 -10965.6 -193.591 82.8477 -205.184 -13680.4 GPRESSURE: 2457800 787.504 28.7434 98.0514 47.1552 673.464 -201.219 274.313 -267.673 -1307.2 PRESSAVG: 2457800 805.695 -36.3118 -98.4126 -36.3118 499.992 26.2928 -110.478 16.7375 -1302.37 GPRESSAVG: 2457800 806.251 -34.1182 -110.296 -35.6658 506.997 29.8381 -97.2411 14.03 -1300.41 ENERGY: 2457800 6351.4554 12343.8318 5077.8325 263.3233 -113444.9320 1287.4446 1.1208 0.0000 35237.7003 -52882.2234 308.7308 -88119.9236 -52689.3786 308.9344 -11884.8845 51.2547 456043.0942 1.1045 4.2802 SMD 2457900 -26.9244 -1.96941 -18.9689 0 0 -16.1239 PRESSURE: 2457900 -11112.3 137.397 -77.5198 137.397 -10858.6 253.103 -84.4604 247.205 -13470.3 GPRESSURE: 2457900 1008.25 98.8204 -60.8678 -89.4952 1080.77 174.55 15.1487 219.819 -1203.4 PRESSAVG: 2457900 765.248 28.0801 -10.4817 28.0801 463.574 104.03 -17.6031 94.8022 -1274.25 GPRESSAVG: 2457900 767.405 25.3875 -16.2018 26.6827 476.529 98.7852 -22.3987 105.497 -1274.98 ENERGY: 2457900 6474.7863 12400.3815 5048.1286 225.6136 -113334.5024 1303.1995 0.8957 0.0000 34992.9535 -52888.5438 306.5865 -87881.4972 -52710.6231 309.4977 -11813.7371 295.2034 456328.3494 -15.1441 -10.3477 SMD 2458000 -26.7167 -1.94827 -19.0618 0 0 -9.73954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2458000 -11231.6 -272.294 -147.926 -272.294 -11702.8 216.475 -154.58 221.701 -13404.4 GPRESSURE: 2458000 864.049 -229.732 64.0247 -246.402 552.925 -32.6242 -33.5254 121.861 -1080.67 PRESSAVG: 2458000 719.184 -34.4434 9.92533 -34.4434 546.907 145.913 6.78884 145.002 -1224.94 GPRESSAVG: 2458000 724.808 -24.0069 14.0292 -40.325 542.099 150.268 7.78497 137.6 -1222.53 TIMING: 2458000 CPU: 57183.8, 0.023233/step Wall: 57183.8, 0.023233/step, 22.8587 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2458000 6435.1296 12246.1317 5079.2489 280.0004 -113306.2763 1183.5450 1.9693 0.0000 35139.5163 -52940.7350 307.8706 -88080.2513 -52761.4150 309.0059 -12112.9435 112.1021 457165.0981 13.7157 14.7938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2458000 WRITING COORDINATES TO DCD FILE AT STEP 2458000 WRITING COORDINATES TO RESTART FILE AT STEP 2458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2458000 FINISHED WRITING RESTART VELOCITIES SMD 2458100 -26.3435 -1.67834 -18.5668 0 0 -44.1993 PRESSURE: 2458100 -11792.7 -117.835 -281.547 -117.835 -12088.9 6.8615 -307.098 18.3095 -14083.3 GPRESSURE: 2458100 459.46 -230.574 51.9493 24.0144 206.676 -97.8199 39.7887 30.8547 -1698.73 PRESSAVG: 2458100 654.313 -79.9065 -30.2624 -79.9065 478.826 59.4877 -46.6661 71.7882 -1186.11 GPRESSAVG: 2458100 648.578 -71.2268 -41.2906 -88.0567 478.826 65.0641 -42.7376 73.0857 -1186.61 ENERGY: 2458100 6415.5122 12239.8278 5041.5483 262.0169 -113399.4701 1168.4443 3.0513 0.0000 35227.9065 -53041.1628 308.6450 -88269.0693 -52858.9407 308.8589 -12654.9658 -344.1963 456866.6514 -17.6570 -19.7346 SMD 2458200 -26.0632 -1.57897 -18.6165 0 0 -40.822 PRESSURE: 2458200 -11566.2 111.908 -149.543 111.908 -12142.7 -238.939 -154.18 -229.408 -13203.3 GPRESSURE: 2458200 655.185 182.703 202.57 187.919 154.655 -61.3651 -188.191 -148.123 -1096 PRESSAVG: 2458200 748.819 -77.6427 -123.799 -77.6427 454.924 127.553 -138.327 135.292 -1152.78 GPRESSAVG: 2458200 750.565 -75.2918 -103.869 -72.4084 454.432 127.437 -143.881 140.58 -1158.98 ENERGY: 2458200 6345.1742 12271.4059 5023.2636 236.2488 -113594.5235 1348.0922 2.4410 0.0000 35277.7318 -53090.1659 309.0815 -88367.8978 -52906.8819 308.6913 -12304.0836 -95.3858 457448.8371 16.9886 15.3380 SMD 2458300 -25.8384 -1.33382 -19.0017 0 0 -14.126 PRESSURE: 2458300 -11111 -173.164 -59.3241 -173.164 -11862.9 -143.746 -72.7878 -132.033 -13110.7 GPRESSURE: 2458300 893.733 -158.978 22.844 -10.9701 336.716 -15.9336 -52.1448 -20.5149 -1126.12 PRESSAVG: 2458300 717.794 -22.8689 -13.1369 -22.8689 326.881 25.8569 -23.1629 37.8944 -1137.71 GPRESSAVG: 2458300 716.335 -36.7202 -24.9137 -1.92766 317.361 17.1504 -21.1359 39.0585 -1140.8 ENERGY: 2458300 6326.9252 12254.8639 5091.9773 251.2387 -113499.8478 1380.2504 1.1787 0.0000 35108.3523 -53085.0613 307.5975 -88193.4136 -52905.3039 308.5212 -12028.2070 34.7749 457793.4025 -31.0105 -35.7000 SMD 2458400 -26.3122 -1.22155 -19.1696 0 0 -2.52948 PRESSURE: 2458400 -11156.3 -262.067 -13.7449 -262.067 -12311.5 1.7348 -24.5549 22.7228 -13320.6 GPRESSURE: 2458400 757.793 -35.75 -142.863 -267.974 235.585 91.9187 -90.3506 222.104 -1233.98 PRESSAVG: 2458400 743.175 -149.243 33.2234 -149.243 441.381 28.516 22.2692 47.4889 -1201.57 GPRESSAVG: 2458400 735.098 -147.226 33.0388 -159.364 447.723 32.3301 23.3965 50.1744 -1195.48 ENERGY: 2458400 6468.2204 12217.2659 5045.9659 256.8749 -113614.9445 1354.8569 1.3562 0.0000 35070.5779 -53199.8265 307.2666 -88270.4044 -53018.3121 308.4606 -12262.7809 -80.2024 457520.6847 -5.6725 -4.2205 SMD 2458500 -26.3889 -1.56139 -18.4072 0 0 -55.5705 PRESSURE: 2458500 -11166 -145.633 131.587 -145.633 -11974.3 -152.469 131.176 -148.417 -12859.3 GPRESSURE: 2458500 970.189 104.313 44.9119 -16.8017 549.341 -64.5958 170.81 4.66307 -851.101 PRESSAVG: 2458500 849.875 -152.252 64.8304 -152.252 294.633 -45.4836 61.475 -34.3248 -1162.46 GPRESSAVG: 2458500 856.449 -157.756 65.0981 -144.737 299.38 -45.1364 62.6809 -37.4316 -1163.92 ENERGY: 2458500 6366.9603 12242.2243 5049.8333 237.3528 -113498.0054 1279.9368 0.6670 0.0000 35200.2756 -53120.7554 308.4029 -88321.0309 -52932.1425 308.5418 -11999.8624 222.8095 457719.6376 -5.9849 -2.6981 SMD 2458600 -26.1225 -1.87491 -18.0208 0 0 -82.4837 PRESSURE: 2458600 -11882.1 -185.825 -272.843 -185.825 -11807.1 -211.143 -280.15 -218.171 -13416.2 GPRESSURE: 2458600 474.153 -27.7321 -140.897 -49.1504 438.324 -231.372 -40.516 -125.919 -1269.96 PRESSAVG: 2458600 715.836 -167.846 90.4212 -167.846 442.655 -2.3153 87.4328 -3.51384 -1173.11 GPRESSAVG: 2458600 721.777 -162.635 97.2183 -168.335 434.73 0.337554 93.5251 2.73028 -1167.33 ENERGY: 2458600 6404.3465 12286.7175 5027.7636 238.8846 -113569.3138 1318.3728 1.9483 0.0000 35131.3126 -53159.9679 307.7987 -88291.2805 -52975.1644 308.4402 -12368.4763 -119.1594 457762.5201 -4.8722 -3.6061 SMD 2458700 -25.7607 -2.26997 -17.7594 0 0 -100.719 PRESSURE: 2458700 -11602.6 -53.7205 -35.1895 -53.7205 -11843.4 -59.2359 -32.0014 -63.7493 -13127.8 GPRESSURE: 2458700 703.475 62.915 -104.789 110.897 566.33 79.2653 -29.9381 -73.6702 -1060.15 PRESSAVG: 2458700 710.885 -139.663 -18.3508 -139.663 395.324 -54.4426 -24.3099 -61.3577 -1172.09 GPRESSAVG: 2458700 703.35 -134.469 -24.6184 -145.061 398.644 -56.6249 -32.4132 -66.29 -1171.01 ENERGY: 2458700 6377.4144 12132.6433 5044.3455 250.4281 -113338.0665 1135.8495 1.4231 0.0000 35112.0251 -53283.9376 307.6297 -88395.9627 -53102.8213 308.1966 -12191.2570 69.8842 457546.5233 -21.9604 -23.0057 SMD 2458800 -25.4877 -2.14635 -17.5887 0 0 -112.647 PRESSURE: 2458800 -11708.1 147.757 -404.146 147.757 -11937.5 -142.875 -408.523 -143.557 -13551.1 GPRESSURE: 2458800 235.184 243.667 -380.501 87.8266 259.299 -59.9333 -319.056 -27.6464 -1471.39 PRESSAVG: 2458800 647.398 -82.3269 79.0158 -82.3269 524.027 -15.7415 76.0578 -17.2023 -1106.92 GPRESSAVG: 2458800 646.468 -97.4554 71.8701 -78.4635 527.041 -13.7462 66.5734 -11.2579 -1110.85 ENERGY: 2458800 6382.7282 12200.1320 5037.0251 249.2869 -113447.6959 1098.3599 1.8020 0.0000 35146.8793 -53331.4826 307.9351 -88478.3620 -53152.3965 307.6516 -12398.9084 -325.6374 457278.7517 21.5022 20.8858 SMD 2458900 -25.3033 -2.01377 -17.9141 0 0 -90.1083 PRESSURE: 2458900 -11700.4 -141.679 -114.739 -141.679 -11907.6 -176.349 -120.668 -175.92 -13491.5 GPRESSURE: 2458900 372.371 -150.581 -84.6348 -157.375 294.55 -43.7212 -64.3322 4.08922 -1247.9 PRESSAVG: 2458900 548.652 -58.9324 -31.8776 -58.9324 587.906 -33.8613 -34.9611 -34.1171 -1137.32 GPRESSAVG: 2458900 552.774 -48.2412 -26.2843 -68.3481 581.171 -27.9587 -24.7403 -39.3304 -1137.46 ENERGY: 2458900 6377.5745 12303.1309 4992.4471 239.8839 -113133.1505 894.4220 1.0052 0.0000 34996.8177 -53327.8691 306.6204 -88324.6868 -53140.8372 307.6735 -12366.4700 -193.6582 457110.9288 -0.2545 -1.1730 SMD 2459000 -25.4437 -1.93227 -18.3859 0 0 -57.3991 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2459000 -11533.2 -360.648 155.822 -360.648 -12152 157.067 156.121 158.81 -13293.8 GPRESSURE: 2459000 859.442 -285.1 64.1665 -160.969 286.508 178.352 12.7117 154.509 -818.601 PRESSAVG: 2459000 726.9 -65.9698 71.3248 -65.9698 371.87 78.554 66.6845 81.822 -1094.06 GPRESSAVG: 2459000 718.727 -76.66 81.233 -66.344 377.46 72.7396 56.6748 81.7753 -1092.44 TIMING: 2459000 CPU: 57207.1, 0.0232597/step Wall: 57207.1, 0.0232597/step, 22.8785 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2459000 6327.7407 12341.7939 5024.2412 262.5253 -113452.9079 1226.9056 1.6023 0.0000 34939.8847 -53328.2141 306.1215 -88268.0988 -53141.2462 308.3332 -12326.3509 109.1164 455363.5088 1.5703 1.2490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2459000 WRITING COORDINATES TO DCD FILE AT STEP 2459000 WRITING COORDINATES TO RESTART FILE AT STEP 2459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2459000 FINISHED WRITING RESTART VELOCITIES SMD 2459100 -25.8518 -1.51646 -18.1997 0 0 -70.4004 PRESSURE: 2459100 -11191.3 -94.4775 223.336 -94.4775 -11579.2 -94.8041 227.535 -93.6054 -13653.6 GPRESSURE: 2459100 696.768 40.5957 104.433 -267.096 491.799 -60.6812 116.165 -173.063 -1372.26 PRESSAVG: 2459100 764.193 -84.0819 89.2068 -84.0819 456.869 -34.2107 92.4584 -33.8954 -1140.19 GPRESSAVG: 2459100 763.6 -80.4608 85.3465 -81.3346 456.836 -34.9086 97.2238 -39.5446 -1146.26 ENERGY: 2459100 6350.8842 12265.5342 5033.8339 247.8291 -113198.7264 1022.3699 0.3424 0.0000 34916.8975 -53361.0352 305.9201 -88277.9327 -53175.5592 307.6864 -12141.3290 -61.2299 456954.8019 26.9563 24.7250 SMD 2459200 -26.3572 -1.89897 -17.6417 0 0 -109.241 PRESSURE: 2459200 -11505.9 -32.3683 215.063 -32.3683 -11835.7 -35.3944 222.182 -39.7427 -13777.8 GPRESSURE: 2459200 406.112 -140.711 213.538 -63.5776 385.269 -3.66486 158.576 49.3967 -1408.63 PRESSAVG: 2459200 725.612 -120.453 26.1712 -120.453 453.834 31.717 32.9573 32.1207 -1240.34 GPRESSAVG: 2459200 733.928 -111.03 28.613 -119.627 451.058 30.7891 29.5798 26.8616 -1239.12 ENERGY: 2459200 6391.7956 12311.9696 5022.0247 269.1878 -113658.7036 1124.9014 1.5027 0.0000 35260.8877 -53276.4341 308.9340 -88537.3218 -53088.6617 307.7359 -12373.1269 -205.7501 456599.5070 -20.2968 -18.0442 SMD 2459300 -26.6495 -2.52533 -17.2788 0 0 -134.527 PRESSURE: 2459300 -11180.4 -69.8416 27.8798 -69.8416 -12060.3 -234.288 29.7109 -241.564 -13806.7 GPRESSURE: 2459300 988.432 -235.286 97.5101 -163.106 343.608 -26.9437 -74.3777 99.0469 -1346.1 PRESSAVG: 2459300 623.11 -67.025 80.0019 -67.025 572.366 25.4096 82.9769 19.8371 -1165.37 GPRESSAVG: 2459300 625.88 -71.3806 77.0017 -62.0305 570.853 35.3319 87.8363 18.182 -1158.15 ENERGY: 2459300 6457.4865 12237.7603 4983.3038 261.2469 -113612.9097 1371.1912 1.0675 0.0000 35050.8263 -53250.0272 307.0935 -88300.8535 -53064.6300 308.5814 -12349.1229 -4.6861 456245.7112 10.0358 12.8593 SMD 2459400 -26.7183 -3.01211 -17.1746 0 0 -141.831 PRESSURE: 2459400 -11064.5 405.027 16.5508 405.027 -11038.2 36.937 34.758 45.2665 -13333.1 GPRESSURE: 2459400 814.071 231.276 56.0998 147.342 898.978 -30.7997 14.0756 54.3696 -1208.8 PRESSAVG: 2459400 565.345 -42.8936 75.9611 -42.8936 585.064 40.2606 91.8496 40.0942 -1127.41 GPRESSAVG: 2459400 559.262 -39.3729 80.6403 -56.648 588.432 33.8996 91.523 51.3842 -1134.95 ENERGY: 2459400 6350.7029 12260.5691 5009.7619 248.4489 -113463.2973 1271.3459 1.7312 0.0000 35100.5923 -53220.1453 307.5296 -88320.7376 -53036.7326 308.8626 -11811.9427 168.0831 457132.3940 7.6673 4.2475 SMD 2459500 -26.8114 -3.44675 -17.1562 0 0 -143.183 PRESSURE: 2459500 -10582.3 71.6269 -270.617 71.6269 -10956.6 86.0388 -259.072 98.6273 -12848.8 GPRESSURE: 2459500 1052.94 35.3802 70.4868 -47.2676 866.196 -179.045 -65.5871 69.0387 -908.917 PRESSAVG: 2459500 617.58 -38.3193 0.764479 -38.3193 543.457 24.0256 16.2424 37.2813 -1175.97 GPRESSAVG: 2459500 615.161 -33.9944 5.5962 -30.8574 549.643 15.3956 22.5739 20.5277 -1178.12 ENERGY: 2459500 6300.8608 12320.8109 4982.7179 255.2896 -113858.1792 1523.0802 1.5718 0.0000 35232.3449 -53241.5032 308.6839 -88473.8481 -53055.8263 308.1583 -11462.5646 336.7414 456270.3235 -4.9767 -4.4387 SMD 2459600 -26.7818 -3.6177 -17.4321 0 0 -124.082 PRESSURE: 2459600 -11320.4 90.2239 -104.584 90.2239 -11696.2 68.3839 -108.488 70.4713 -12796.2 GPRESSURE: 2459600 906.908 -157.837 28.727 -67.9875 406.262 -184.405 -133.524 65.9268 -1013.09 PRESSAVG: 2459600 535.382 28.909 129.76 28.909 599.546 48.7402 137.179 56.6 -1100.52 GPRESSAVG: 2459600 542.572 27.5651 120.511 33.5298 596.626 56.4403 128.283 70.57 -1094.37 ENERGY: 2459600 6436.5561 12237.5012 5000.4894 259.9555 -113539.8091 1443.6308 0.9252 0.0000 34968.7436 -53192.0073 306.3744 -88160.7509 -53011.9868 308.5602 -11937.5927 100.0272 457225.1497 11.4695 14.9429 SMD 2459700 -26.8514 -3.79419 -17.1672 0 0 -142.56 PRESSURE: 2459700 -11663.3 199.934 -188.381 199.934 -11886.9 394.381 -189.398 402.268 -13178 GPRESSURE: 2459700 523.714 147.372 -77.0717 157.378 426.158 328.442 -52.0837 225.236 -1253.67 PRESSAVG: 2459700 647.84 55.5284 30.7246 55.5284 515.589 -100.136 27.6951 -96.3439 -1072.52 GPRESSAVG: 2459700 659.272 54.2722 34.0899 55.3971 506.654 -99.6839 23.3446 -89.3728 -1064.42 ENERGY: 2459700 6429.0714 12153.4511 5037.0652 248.5548 -113357.4910 1100.1576 1.0337 0.0000 35174.0097 -53214.1475 308.1728 -88388.1573 -53033.6749 308.0113 -12242.7610 -101.2657 456800.7408 30.3033 33.8344 SMD 2459800 -27.0453 -3.69296 -17.6719 0 0 -107.563 PRESSURE: 2459800 -11465.3 -459.223 119.228 -459.223 -11626.1 96.8663 115.494 97.7034 -13151.7 GPRESSURE: 2459800 822.073 -190.768 143.875 -127.795 704.463 252.262 92.1324 49.4955 -971.53 PRESSAVG: 2459800 667.714 -10.2946 134.158 -10.2946 475.981 39.8267 129.861 43.0046 -1109 GPRESSAVG: 2459800 667.635 -15.4546 138.943 -12.7401 473.623 39.8321 138.46 42.1465 -1117.14 ENERGY: 2459800 6544.3720 12195.3386 5020.5392 261.8358 -113324.4775 1120.0469 1.3467 0.0000 35048.2518 -53132.7466 307.0710 -88180.9984 -52955.8061 308.1983 -12081.0347 185.0019 457032.8336 11.5656 8.0378 SMD 2459900 -26.7202 -3.84753 -17.5629 0 0 -115.201 PRESSURE: 2459900 -12127.4 -245.088 262.48 -245.088 -11877.1 -10.7096 277.151 -27.4692 -14144.9 GPRESSURE: 2459900 388.099 -342.36 307.003 -163.726 475.939 -86.0431 393.002 16.6663 -1754 PRESSAVG: 2459900 684.483 -7.04784 76.3817 -7.04784 593.816 -46.7004 82.9314 -53.526 -1322.76 GPRESSAVG: 2459900 676.977 -11.3597 73.1711 -0.155985 593.651 -44.8412 85.6853 -60.8507 -1319.84 ENERGY: 2459900 6423.8779 12261.1959 5041.2912 250.5187 -113318.1759 994.5918 1.8259 0.0000 35130.1097 -53214.7649 307.7882 -88344.8746 -53032.0753 308.2870 -12716.4837 -296.6531 456401.7528 -14.8212 -16.4022 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2460000 -26.2743 -3.42288 -16.8742 0 0 -163.121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2460000 -11675.4 -15.0665 144.232 -15.0665 -11850.8 -363.656 174.364 -375.862 -13455.5 GPRESSURE: 2460000 716.823 -247.442 166.333 131.121 437.381 -151.824 209.659 -182.976 -1114.97 PRESSAVG: 2460000 692.903 -47.4948 160.173 -47.4948 517.479 -19.4329 179.385 -35.8071 -1265.29 GPRESSAVG: 2460000 693.281 -46.0895 155.453 -61.5473 520.037 -19.5972 174.921 -30.3935 -1270.84 TIMING: 2460000 CPU: 57230.3, 0.0231584/step Wall: 57230.3, 0.0231584/step, 22.7725 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460000 6484.8273 12219.8992 5019.2932 239.9947 -113379.8006 1166.5364 2.0698 0.0000 35008.0897 -53239.0902 306.7191 -88247.1799 -53054.2608 307.9142 -12327.2214 13.0789 456749.8472 -18.3034 -19.1726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2460000 WRITING COORDINATES TO DCD FILE AT STEP 2460000 WRITING COORDINATES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART VELOCITIES SMD 2460100 -26.1917 -3.02311 -17.0528 0 0 -150.785 PRESSURE: 2460100 -11796.9 -5.83362 121.712 -5.83362 -11707 52.6486 138.651 46.8275 -13905.3 GPRESSURE: 2460100 266.226 118.713 132.307 123.978 556.983 64.8461 185.51 42.1481 -1531.58 PRESSAVG: 2460100 708.889 -18.0367 86.5284 -18.0367 579.735 23.4133 108.289 14.489 -1229.23 GPRESSAVG: 2460100 695.239 -14.7913 86.037 -8.79659 574.232 17.7521 110.483 10.8999 -1226.94 ENERGY: 2460100 6443.2417 12480.6179 5004.5100 245.0708 -113554.1479 1198.7612 0.7870 0.0000 34950.9470 -53230.2122 306.2185 -88181.1592 -53043.0334 308.5736 -12469.7586 -236.1241 457148.4989 19.7971 14.1753 SMD 2460200 -26.3919 -2.80408 -17.4519 0 0 -123.125 PRESSURE: 2460200 -11315.6 -185.017 151.887 -185.017 -11428.5 -428.732 171.398 -444.783 -13348.1 GPRESSURE: 2460200 847.25 -16.527 98.2155 -42.1047 836.814 -320.247 -2.75513 -174.653 -1098.92 PRESSAVG: 2460200 612.918 -2.15426 190.98 -2.15426 605.191 4.60534 209.197 -7.9109 -1247.49 GPRESSAVG: 2460200 617.522 -0.382011 187.961 2.35287 607.904 3.56412 206.291 1.19338 -1250.05 ENERGY: 2460200 6324.4497 12221.8360 5080.1877 251.0114 -113535.0442 1337.1210 1.5768 0.0000 34950.7417 -53368.1199 306.2167 -88318.8616 -53178.4288 308.0804 -12030.7255 195.0477 457267.3289 -9.7947 -8.2080 LDB: ============= START OF LOAD BALANCING ============== 57279.3 LDB: ============== END OF LOAD BALANCING =============== 57279.3 SMD 2460300 -26.6214 -3.29601 -17.8068 0 0 -98.5342 PRESSURE: 2460300 -10703.9 -191.964 212.269 -191.964 -10690.2 -44.085 224.657 -67.2023 -12244.4 GPRESSURE: 2460300 1501.15 190.658 168.798 -15.4016 1062.95 50.9197 107.788 -136.384 -572.219 PRESSAVG: 2460300 622.102 82.6947 20.8927 82.6947 553.191 45.2195 34.4234 26.1162 -1113.86 GPRESSAVG: 2460300 622.907 78.8179 24.2822 75.6832 556.641 47.4086 41.6341 12.5391 -1121.51 ENERGY: 2460300 6318.0050 12266.5628 5004.6432 255.3847 -113591.6805 1401.6412 1.9702 0.0000 34983.6310 -53359.8423 306.5048 -88343.4733 -53174.0850 307.0380 -11212.8187 663.9624 456764.7412 20.4774 19.3454 LDB: ============= START OF LOAD BALANCING ============== 57281.6 LDB: TIME 57281.6 LOAD: AVG 1.54866 MAX 1.60416 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26411 LDB: TIME 57281.6 LOAD: AVG 1.54866 MAX 1.60416 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26411 LDB: ============== END OF LOAD BALANCING =============== 57281.6 SMD 2460400 -26.8053 -2.94962 -16.9506 0 0 -158.092 PRESSURE: 2460400 -11691.2 -127.107 441.16 -127.107 -11786.2 283.698 440.212 265.14 -13467.2 GPRESSURE: 2460400 580.237 -194.13 279.47 -183.387 454.316 414.012 279.383 120.489 -1512.07 PRESSAVG: 2460400 592.203 26.7863 103.515 26.7863 539.078 95.1501 111.296 72.6729 -1179.7 GPRESSAVG: 2460400 596.18 24.8633 111.057 20.7435 534.69 90.9954 102.899 72.7009 -1175.45 ENERGY: 2460400 6480.6377 12235.7137 5092.5127 269.5176 -113709.5506 1261.7172 1.1358 0.0000 35102.9651 -53265.3507 307.5503 -88368.3158 -53085.2795 307.1602 -12314.8521 -159.1729 456836.8893 -16.1411 -14.8611 SMD 2460500 -27.1758 -2.79654 -16.7451 0 0 -172.44 PRESSURE: 2460500 -11737.3 61.6157 119.741 61.6157 -11748.3 -98.3193 117.951 -105.657 -13211.8 GPRESSURE: 2460500 681.141 84.7653 168.458 53.8252 521.377 -107.315 253.377 -151.576 -1152.34 PRESSAVG: 2460500 758.233 42.5388 79.3555 42.5388 409.661 29.4633 75.4795 18.2624 -1149.14 GPRESSAVG: 2460500 755.455 51.1603 76.9159 45.2198 426.332 30.3697 79.8813 11.278 -1144.51 ENERGY: 2460500 6412.6731 12262.4644 5022.5896 258.4122 -113955.2483 1582.2119 0.6703 0.0000 35240.3760 -53175.8508 308.7543 -88416.2268 -52993.9481 309.1601 -12232.4711 16.7248 456407.8477 6.2496 12.4259 SMD 2460600 -27.0515 -2.80701 -17.5789 0 0 -114.578 PRESSURE: 2460600 -11483.4 -112.641 282.915 -112.641 -11532.5 418.304 299.34 419.661 -12898.6 GPRESSURE: 2460600 804.378 -208.499 98.0405 23.8632 453.751 201.795 130.269 232.164 -861.107 PRESSAVG: 2460600 666.855 38.739 83.4681 38.739 558.218 -7.78078 90.1124 -13.0162 -1125.44 GPRESSAVG: 2460600 666.341 37.2578 84.6862 43.0436 551.869 -7.59323 77.8703 -9.44448 -1125.69 ENERGY: 2460600 6358.2611 12306.5257 5046.0138 266.7045 -113200.5162 1108.3706 1.2958 0.0000 35010.2244 -53103.1204 306.7378 -88113.3448 -52919.4448 308.1675 -11971.4821 132.3410 456733.8398 33.2127 30.8398 SMD 2460700 -27.1174 -2.53372 -18.7269 0 0 -34.888 PRESSURE: 2460700 -11960.6 -9.97783 -219.453 -9.97783 -11506.6 320.622 -211.393 319.223 -13118.2 GPRESSURE: 2460700 789.432 -19.6946 -209.005 69.0761 788.435 -4.14806 -276.572 -61.293 -669.775 PRESSAVG: 2460700 528.688 -17.7924 45.9415 -17.7924 441.842 20.9611 60.7502 19.3416 -1122.01 GPRESSAVG: 2460700 530.564 -12.2656 42.2197 -26.9403 434.986 20.0768 68.2772 25.9696 -1109.99 ENERGY: 2460700 6344.4088 12235.4453 5054.2423 246.5525 -113733.4894 1484.1309 1.3320 0.0000 35320.7138 -53046.6639 309.4581 -88367.3777 -52861.4906 308.6956 -12195.1422 302.6977 455224.4395 -50.4921 -48.1478 SMD 2460800 -27.312 -1.73939 -19.3334 0 -0 7.18596 PRESSURE: 2460800 -11537.6 60.0698 -220.558 60.0698 -11580.4 352.784 -187.652 339.551 -12891.6 GPRESSURE: 2460800 997.422 -16.5164 -183.354 -71.899 702.635 151.075 2.30515 150.556 -834.891 PRESSAVG: 2460800 675.333 77.9352 38.641 77.9352 557.304 -12.9212 53.2965 -18.6754 -1103.75 GPRESSAVG: 2460800 674.584 65.8057 44.6696 82.8351 557.24 -3.19622 53.2671 -31.1377 -1108.42 ENERGY: 2460800 6432.6513 12217.5833 5118.5324 265.8322 -113510.0896 1239.0394 0.7131 0.0000 35219.7360 -53016.0019 308.5734 -88235.7378 -52832.0302 308.6794 -12003.1941 288.3886 456086.1216 42.9616 41.1335 SMD 2460900 -27.126 -1.94096 -19.286 0 -0 3.81997 PRESSURE: 2460900 -12326.3 138.035 -70.7884 138.035 -11948.7 -241.873 -78.8571 -223.541 -13441 GPRESSURE: 2460900 75.0666 55.9547 -72.7689 -2.49501 259.073 -305.512 -47.7025 -296.101 -1365.38 PRESSAVG: 2460900 491.23 98.6376 83.9105 98.6376 588.183 10.6463 86.619 19.7381 -1114.5 GPRESSAVG: 2460900 494.767 105.289 75.5101 92.2243 588.592 11.3012 85.1273 15.9847 -1116.06 ENERGY: 2460900 6525.8464 12090.7239 5077.6311 255.6088 -113374.5965 1243.7363 1.4326 0.0000 35184.3039 -52995.3134 308.2630 -88179.6173 -52806.0041 308.4954 -12572.0244 -343.7485 456698.7338 -11.6954 -10.8999 SMD 2461000 -27.1131 -1.91684 -18.9303 0 0 -20.9613 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2461000 -11293.2 18.0455 -267.84 18.0455 -11518.4 -318.902 -279.883 -310.138 -13172.3 GPRESSURE: 2461000 1046.69 -33.9789 -176.724 12.9422 701.177 -168.977 -208.69 -83.0534 -756.374 PRESSAVG: 2461000 616.092 32.5388 74.658 32.5388 534.999 -181.706 65.8572 -168.416 -1180.53 GPRESSAVG: 2461000 612.436 28.6515 68.9311 39.8064 544.192 -189.234 72.6047 -143.219 -1183.98 TIMING: 2461000 CPU: 57253.5, 0.0232634/step Wall: 57253.5, 0.0232634/step, 22.8692 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2461000 6541.4540 12212.0771 5040.5482 244.4086 -113528.5486 1213.4861 1.6636 0.0000 35248.4848 -53026.4262 308.8253 -88274.9110 -52832.9043 308.8039 -11994.6280 330.4990 456352.3403 -9.8133 -9.1188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2461000 WRITING COORDINATES TO DCD FILE AT STEP 2461000 WRITING COORDINATES TO RESTART FILE AT STEP 2461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2461000 FINISHED WRITING RESTART VELOCITIES SMD 2461100 -27.1282 -1.72523 -18.9889 0 0 -16.9578 PRESSURE: 2461100 -12020.4 109.864 -251.49 109.864 -12161.8 -328.136 -259.124 -334.377 -13380.8 GPRESSURE: 2461100 659.523 61.7061 53.6537 121.337 191.71 -144.815 -155.029 -135.533 -1101.91 PRESSAVG: 2461100 730.987 -4.67082 38.7208 -4.67082 515.964 -82.5945 29.1132 -81.8806 -1202.27 GPRESSAVG: 2461100 735.04 2.73146 54.405 -6.72024 511.393 -70.0595 31.2659 -88.3921 -1209.63 ENERGY: 2461100 6370.7781 12165.0131 5070.3091 281.9360 -113568.4303 1242.3986 1.3222 0.0000 35340.8675 -53095.8058 309.6347 -88436.6733 -52904.8834 309.3853 -12521.0160 -83.5604 456329.3277 14.8931 12.2687 SMD 2461200 -26.8813 -1.64322 -18.7265 0 0 -35.2585 PRESSURE: 2461200 -11651.4 157.608 120.788 157.608 -12287.9 15.7159 113.296 21.1241 -13635.1 GPRESSURE: 2461200 816.749 89.8964 230.947 101.739 458.843 206.32 -65.3533 -32.9296 -1338.4 PRESSAVG: 2461200 655.396 41.4336 20.6249 41.4336 475.738 -70.4343 10.5865 -69.7177 -1179.99 GPRESSAVG: 2461200 656.047 31.4438 11.3105 41.8254 472.444 -72.5562 2.87535 -81.842 -1183 ENERGY: 2461200 6468.1825 12272.9467 5082.5296 273.8685 -113370.1641 1142.6238 1.5315 0.0000 34926.7401 -53201.7415 306.0064 -88128.4815 -53023.5116 308.1595 -12524.8178 -20.9363 456471.3731 -16.2869 -18.1692 SMD 2461300 -26.3287 -1.89255 -17.9836 0 0 -86.9445 PRESSURE: 2461300 -11771 -357.319 299.679 -357.319 -11609.5 -257.978 289.637 -253.18 -13023.1 GPRESSURE: 2461300 754.394 -144.803 414.997 -230.104 826.594 3.22622 239.728 -196.874 -847.034 PRESSAVG: 2461300 681.841 -46.7892 69.2937 -46.7892 483.936 -47.9648 61.8937 -44.2695 -1091.87 GPRESSAVG: 2461300 678.966 -38.8427 55.2959 -51.948 483.037 -56.6374 55.6421 -37.9052 -1084.48 ENERGY: 2461300 6485.1679 12204.1279 5064.2140 267.0429 -113437.6650 972.8977 1.4322 0.0000 35229.0205 -53213.7620 308.6548 -88442.7825 -53025.0404 308.6445 -12134.5462 244.6515 455417.8803 24.6356 25.8400 SMD 2461400 -26.0414 -1.8876 -17.9296 0 0 -90.7666 PRESSURE: 2461400 -12600.3 -259.37 -66.2271 -259.37 -12003 197.314 -75.6974 195.205 -13805.1 GPRESSURE: 2461400 -169.422 10.2595 -6.09293 -141.128 -106.5 317.714 -32.125 183.876 -1732.18 PRESSAVG: 2461400 669.833 -48.1116 61.9027 -48.1116 532.394 -49.487 50.6099 -49.9203 -1162.23 GPRESSAVG: 2461400 666.086 -47.1913 72.8874 -48.6756 522.284 -49.0841 50.7413 -43.4326 -1154.04 ENERGY: 2461400 6589.9433 12131.7661 5052.4233 234.6975 -113380.6036 877.4633 1.1279 0.0000 35278.6939 -53214.4882 309.0900 -88493.1821 -53032.9483 308.8653 -12802.7932 -669.3680 455945.1596 13.3328 11.4426 SMD 2461500 -25.9818 -1.30171 -18.4202 0 0 -56.75 PRESSURE: 2461500 -11543 14.2759 -376.949 14.2759 -11922.2 -185.482 -399.933 -177.177 -13141.8 GPRESSURE: 2461500 537.138 -99.8203 -107.275 65.6256 112.995 45.7582 -152.652 -69.1932 -1134.13 PRESSAVG: 2461500 570.266 30.7934 21.016 30.7934 440.787 -70.9042 6.30378 -68.6941 -1028.49 GPRESSAVG: 2461500 570.737 24.494 19.1266 34.4984 448.79 -60.9854 14.82 -80.1724 -1040.68 ENERGY: 2461500 6493.0145 12324.1358 5071.3745 228.8252 -113525.5606 1113.7726 1.7872 0.0000 35084.8770 -53207.7738 307.3919 -88292.6508 -53023.3026 309.0859 -12202.3243 -161.3338 455982.4925 -5.8111 -7.0499 SMD 2461600 -26.5255 -1.08178 -18.8056 0 0 -30.0459 PRESSURE: 2461600 -11559.1 276.557 -184.064 276.557 -11409.7 -374.863 -197.76 -358.429 -12644.8 GPRESSURE: 2461600 767.086 189.962 -159.82 163.136 676.753 -77.4622 -31.1617 -124.958 -823.939 PRESSAVG: 2461600 651.706 74.9696 11.4381 74.9696 369.259 -155.329 -9.33191 -142.199 -1070.71 GPRESSAVG: 2461600 657.071 68.346 14.8165 73.5261 372.002 -162.251 -3.27534 -142.265 -1075.11 ENERGY: 2461600 6443.1001 12175.4943 5085.2322 250.1338 -113394.4138 1198.9418 1.5654 0.0000 34963.1942 -53276.7520 306.3258 -88239.9462 -53092.1347 308.3640 -11871.2248 206.6333 455121.6566 -16.5807 -15.3470 SMD 2461700 -26.9034 -1.26813 -19.3382 0 -0 6.88926 PRESSURE: 2461700 -11811.9 -319.16 -84.4413 -319.16 -11988.5 -45.5869 -80.3582 -28.0965 -13251.8 GPRESSURE: 2461700 412.902 -146.942 -54.383 -380.269 245.102 34.6999 30.3961 247.215 -1351.88 PRESSAVG: 2461700 628.93 72.6849 99.0717 72.6849 433.639 -79.3492 94.5126 -62.4972 -1058.42 GPRESSAVG: 2461700 620.357 83.9337 95.9507 71.5517 439.304 -74.5595 87.6633 -45.5647 -1052.64 ENERGY: 2461700 6453.3415 12138.7915 5052.2272 262.9950 -113243.1571 1059.8077 2.8265 0.0000 35091.0745 -53182.0932 307.4462 -88273.1677 -52999.6831 306.9851 -12350.7252 -231.2916 455598.2228 1.3816 2.3394 SMD 2461800 -26.968 -1.87207 -19.841 0 -0 41.7556 PRESSURE: 2461800 -11583.1 441.599 21.4052 441.599 -11533.3 -215.762 17.7744 -193.979 -12711.1 GPRESSURE: 2461800 960.964 405.057 95.9844 425.391 752.322 -304.476 12.1621 -251.11 -772.624 PRESSAVG: 2461800 553.905 92.4889 53.3549 92.4889 501.631 -43.9548 58.3234 -27.5487 -1007.51 GPRESSAVG: 2461800 562.973 86.1472 62.1722 95.2115 496.845 -47.0946 56.6758 -45.6767 -1001.22 ENERGY: 2461800 6312.4692 12298.0377 5081.2443 268.9155 -113658.9193 1383.3557 1.9068 0.0000 35166.4436 -53146.5464 308.1065 -88312.9900 -52961.4815 308.3405 -11942.4803 313.5541 455740.1687 16.0080 19.5333 SMD 2461900 -26.7644 -1.33067 -19.7012 0 -0 31.9773 PRESSURE: 2461900 -11665.1 177.616 460.822 177.616 -12171.3 108.49 457.609 121.732 -13583.3 GPRESSURE: 2461900 634.305 159.881 293.711 140.968 423.037 131.965 453.35 238.525 -1430.66 PRESSAVG: 2461900 676.779 105.114 118.449 105.114 418.745 -26.5652 115.502 -10.5659 -1094.38 GPRESSAVG: 2461900 678.426 103.701 111.961 108.347 425.96 -30.5434 111.158 -3.966 -1102.53 ENERGY: 2461900 6464.1352 12338.8973 5014.1831 255.1184 -113640.0952 1303.6444 0.9157 0.0000 35047.8648 -53215.3363 307.0676 -88263.2011 -53026.8677 308.7730 -12473.2394 -124.4384 456029.9093 0.3819 0.6191 SMD 2462000 -26.0506 -0.576869 -19.876 0 -0 44.0495 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2462000 -11985.2 324.024 340.851 324.024 -12305.6 72.8104 327.905 90.0989 -13351.3 GPRESSURE: 2462000 309.462 101.278 213.904 172.806 -99.8765 81.9538 159.257 226.057 -1173.45 PRESSAVG: 2462000 552.856 119.504 153.451 119.504 426.885 -92.1706 146.243 -78.2529 -1043.08 GPRESSAVG: 2462000 550.506 117.783 154.333 130.058 419.465 -87.4749 154.297 -74.7165 -1035.96 TIMING: 2462000 CPU: 57276.8, 0.0232915/step Wall: 57276.8, 0.0232915/step, 22.8904 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2462000 6498.6562 12261.6320 5046.7299 263.1448 -113311.0194 929.9269 0.9721 0.0000 35083.2896 -53226.6680 307.3780 -88309.9576 -53040.9861 309.1012 -12547.3652 -321.2877 455719.7801 -21.1116 -21.9977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2462000 WRITING COORDINATES TO DCD FILE AT STEP 2462000 WRITING COORDINATES TO RESTART FILE AT STEP 2462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2462000 FINISHED WRITING RESTART VELOCITIES SMD 2462100 -26.3844 -0.634531 -19.4822 0 -0 16.6161 PRESSURE: 2462100 -11874.8 693.111 260.504 693.111 -11758.4 152.325 242.932 169.88 -13001.8 GPRESSURE: 2462100 323.985 177.481 371.649 639.849 314.412 83.1769 319.841 51.1156 -1012.53 PRESSAVG: 2462100 584.597 87.1621 89.4776 87.1621 466.786 19.8926 75.2771 36.7022 -920.043 GPRESSAVG: 2462100 591.408 96.252 90.8137 82.3569 463.96 14.6203 86.3599 34.3228 -929.768 ENERGY: 2462100 6252.7405 12350.3780 5032.1510 237.1107 -113414.9988 1056.9964 1.1596 0.0000 35157.7011 -53326.7615 308.0299 -88484.4626 -53134.1749 307.9368 -12211.6403 -124.7127 455724.9831 43.7804 41.8669 SMD 2462200 -26.5848 -0.990905 -19.5942 0 -0 24.3285 PRESSURE: 2462200 -12027.1 -3.63763 127.611 -3.63763 -11533.8 47.4894 126.349 62.9478 -13555.9 GPRESSURE: 2462200 421.505 -8.91405 278.819 -51.7526 229.809 56.4205 110.565 25.3905 -1384.7 PRESSAVG: 2462200 631.055 62.0785 80.0507 62.0785 465.566 -89.3442 70.1802 -71.1757 -1111.78 GPRESSAVG: 2462200 629.351 61.8599 86.5398 58.8793 458.197 -92.1645 51.6408 -82.9569 -1106 ENERGY: 2462200 6380.9552 12196.4430 5042.6710 246.7125 -113593.3950 1120.6086 0.8331 0.0000 35274.8818 -53330.2900 309.0566 -88605.1718 -53143.7987 308.5760 -12372.2576 -244.4633 455367.2652 -5.0540 -6.1518 SMD 2462300 -26.5624 -1.28073 -19.2689 0 -0 1.65912 PRESSURE: 2462300 -11553.1 211.858 -375.335 211.858 -11167.6 136.532 -360.077 146.11 -12997.2 GPRESSURE: 2462300 775.819 68.9229 -199.18 212.5 888.51 217.918 -59.5689 150.988 -957.596 PRESSAVG: 2462300 705.83 125.402 110.097 125.402 512.854 13.5072 127.393 19.7402 -1151.74 GPRESSAVG: 2462300 704.756 122.233 100.403 120.757 518.955 26.2882 126.02 21.5167 -1147.25 ENERGY: 2462300 6407.7666 12188.0020 5075.0535 245.9566 -113910.6581 1519.3875 1.2746 0.0000 35106.5139 -53366.7034 307.5814 -88473.2173 -53179.8427 308.4760 -11905.9565 235.5776 454732.5831 22.3139 25.4876 SMD 2462400 -26.2151 -1.38916 -18.7858 0 0 -31.9726 PRESSURE: 2462400 -11657.2 20.7276 -154.112 20.7276 -11807.9 -88.2522 -144.52 -81.0259 -13557.4 GPRESSURE: 2462400 734.419 -72.8543 64.4203 -44.0879 457.413 -13.4869 91.8654 32.0152 -1119.55 PRESSAVG: 2462400 737.58 184.787 127.56 184.787 455.799 104.81 139.905 111.246 -1226.91 GPRESSAVG: 2462400 726.649 192.338 134.602 187.616 461.976 98.5783 151.32 122.138 -1224.91 ENERGY: 2462400 6353.2893 12246.9835 5044.6922 252.9970 -113904.8908 1316.5799 1.0161 0.0000 35309.5922 -53379.7406 309.3607 -88689.3328 -53189.8185 307.9149 -12340.8286 24.0951 455203.0545 -11.1756 -12.0935 SMD 2462500 -25.752 -1.14732 -18.6218 0 0 -43.4396 PRESSURE: 2462500 -11324.1 464.41 180.435 464.41 -11470.8 -130.883 162.58 -133.502 -13711.4 GPRESSURE: 2462500 979.991 289.479 144.871 98.0718 774.864 77.2988 117.768 55.2312 -989.805 PRESSAVG: 2462500 750.921 136.423 43.6271 136.423 426.891 11.7202 40.1017 13.8151 -1154.76 GPRESSAVG: 2462500 761.293 134.481 44.4589 131.414 420.038 16.8016 33.0271 19.0776 -1154.8 ENERGY: 2462500 6394.6354 12221.4142 5081.6186 244.1362 -113746.1901 1326.8238 1.1672 0.0000 35123.6698 -53352.7248 307.7318 -88476.3947 -53162.0063 308.0052 -12168.7784 255.0168 456056.2886 7.6829 8.8426 SMD 2462600 -26.4019 -1.7185 -19.1427 0 0 -7.31694 PRESSURE: 2462600 -11492.8 9.98679 214.143 9.98679 -11830.9 265.751 211.048 265.982 -13064.2 GPRESSURE: 2462600 843.8 -162.236 82.4531 -168.145 567.551 264.712 42.5803 249.505 -750.699 PRESSAVG: 2462600 594.454 70.8609 219.241 70.8609 476.31 139.406 204.876 139.589 -955.272 GPRESSAVG: 2462600 595.168 58.4888 214.076 71.2526 476.804 134.212 200.11 129.409 -957.403 ENERGY: 2462600 6413.3134 12240.8789 5040.8144 252.9725 -113614.8826 1485.5648 0.6461 0.0000 34911.7566 -53268.9358 305.8751 -88180.6924 -53082.4495 307.8045 -12129.2728 220.2172 456140.5389 38.4973 38.1898 SMD 2462700 -26.7471 -2.48625 -19.0133 0 0 -16.3763 PRESSURE: 2462700 -11164.3 107.399 232.068 107.399 -11727.8 248.105 224.82 252.822 -13330.6 GPRESSURE: 2462700 796.061 37.2823 -86.0434 -139.931 497.07 212.041 1.38041 287.745 -1230.8 PRESSAVG: 2462700 704.476 88.3684 99.0688 88.3684 494.192 75.471 91.605 80.1442 -1146.04 GPRESSAVG: 2462700 701.675 86.9471 93.3956 88.7519 487.847 69.5411 98.5025 82.6451 -1151 ENERGY: 2462700 6454.7983 12305.3673 5077.6924 248.3737 -113563.8294 1288.7264 1.4675 0.0000 35073.3673 -53114.0364 307.2910 -88187.4037 -52934.9357 308.6907 -12074.2592 20.7774 456802.8801 17.5429 12.8405 SMD 2462800 -26.8817 -2.23321 -18.6397 0 0 -42.4025 PRESSURE: 2462800 -11463.5 202.476 -64.7082 202.476 -11874.7 -15.5743 -76.6154 -7.12902 -13077.2 GPRESSURE: 2462800 648.652 197.008 -156.126 143.023 419.201 -9.7591 69.7181 6.24958 -830.855 PRESSAVG: 2462800 802.589 52.9254 101.317 52.9254 314.717 61.9643 90.2513 70.7753 -1090.23 GPRESSAVG: 2462800 787.561 64.426 96.8516 64.5868 325.815 73.7788 86.9996 65.9195 -1079.77 ENERGY: 2462800 6367.1412 12225.1049 5088.1300 252.4782 -113619.8018 1265.1418 1.5809 0.0000 35249.9338 -53170.2910 308.8380 -88420.2248 -52978.7316 308.8725 -12138.4683 78.9993 455706.2933 9.0267 11.2008 SMD 2462900 -26.9768 -1.4525 -17.939 0 0 -91.158 PRESSURE: 2462900 -11625.9 270.234 462.023 270.234 -12072.8 78.5178 457.429 74.7183 -13186 GPRESSURE: 2462900 526.608 232.186 227.381 331.52 269.758 161.604 151.847 104.568 -1259.74 PRESSAVG: 2462900 701.853 107.941 98.0809 107.941 375.198 87.1525 89.3197 90.2958 -1044.97 GPRESSAVG: 2462900 709.365 99.8892 106.787 109.222 374.174 77.6324 93.4614 96.2051 -1048.42 ENERGY: 2462900 6417.0631 12267.3701 5105.3170 237.5099 -113427.5810 1204.8519 0.3352 0.0000 35056.4981 -53138.6357 307.1432 -88195.1338 -52953.6590 309.0441 -12294.9053 -154.4587 455972.7563 10.6936 11.7060 SMD 2463000 -26.461 -1.49801 -17.8477 0 0 -97.5662 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2463000 -11037.1 31.1291 529.594 31.1291 -11562.7 209.269 520.839 207.971 -13095.9 GPRESSURE: 2463000 1053.02 230.005 288.88 199.551 721.305 238.731 426.942 179.199 -875.023 PRESSAVG: 2463000 763.214 99.3868 126.876 99.3868 403.322 107.153 119.149 102.194 -1111.89 GPRESSAVG: 2463000 764.657 99.1359 125.695 89.1197 393.419 104.968 124.484 103.376 -1109.24 TIMING: 2463000 CPU: 57300.1, 0.023301/step Wall: 57300.1, 0.023301/step, 22.8933 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2463000 6320.8746 12197.8558 5104.5561 242.5369 -113445.3326 1095.8592 0.3985 0.0000 35383.4542 -53099.7973 310.0078 -88483.2515 -52917.6824 308.5601 -11898.5434 299.7666 455171.1125 18.2169 16.2797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2463000 WRITING COORDINATES TO DCD FILE AT STEP 2463000 WRITING COORDINATES TO RESTART FILE AT STEP 2463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2463000 FINISHED WRITING RESTART VELOCITIES SMD 2463100 -26.0246 -1.59357 -18.0115 0 0 -86.2555 PRESSURE: 2463100 -11562.6 467.428 417.368 467.428 -12255.7 108.465 416.406 103.821 -13476.3 GPRESSURE: 2463100 683.963 410.444 282.558 94.6714 272.996 104.512 342.757 284.834 -1203.74 PRESSAVG: 2463100 706.789 137.737 216.186 137.737 502.437 73.5221 211.371 70.4413 -1168.98 GPRESSAVG: 2463100 713.002 138.855 216.933 139.146 509.335 64.6541 196.369 71.7359 -1171.12 ENERGY: 2463100 6380.0849 12178.2776 5069.3676 237.9802 -113721.2988 1372.2091 0.5858 0.0000 35318.3892 -53164.4045 309.4378 -88482.7937 -52980.5627 309.5249 -12431.5063 -82.2586 455056.1618 13.4138 17.0728 SMD 2463200 -25.6576 -1.7684 -18.5867 0 0 -46.3646 PRESSURE: 2463200 -11380.1 506.239 507.628 506.239 -11582 61.957 504.711 64.261 -12819.3 GPRESSURE: 2463200 798.944 339.63 314.46 309.633 584.661 -110.444 331.651 -92.6436 -1143.17 PRESSAVG: 2463200 674.998 77.8993 132.469 77.8993 345.226 42.3182 132.261 37.8909 -1113.15 GPRESSAVG: 2463200 677.061 84.1942 127.818 75.0912 346.861 55.3609 144.438 33.1243 -1121.17 ENERGY: 2463200 6301.2220 12381.0487 5029.6852 244.9645 -113231.9809 1026.9313 0.3834 0.0000 35130.9853 -53116.7606 307.7958 -88247.7459 -52925.7144 308.8691 -11927.1195 80.1435 456788.8513 -30.9751 -32.4161 SMD 2463300 -25.8051 -2.19932 -19.1162 0 0 -9.64629 PRESSURE: 2463300 -11104.5 133.353 515.318 133.353 -11804.7 -72.9781 497.341 -71.3185 -12609.3 GPRESSURE: 2463300 1034.9 20.446 350.482 114.544 596.482 -146.963 73.3826 47.0522 -684.044 PRESSAVG: 2463300 709.432 82.555 159.215 82.555 397.508 32.1177 148.548 34.7722 -1052.31 GPRESSAVG: 2463300 703.639 85.993 165.804 80.8541 395.984 36.484 143.329 35.9609 -1048.23 ENERGY: 2463300 6305.0962 12266.9921 5088.2590 267.4412 -113600.9347 1409.4226 1.4490 0.0000 35181.4550 -53080.8197 308.2380 -88262.2747 -52899.1170 308.2924 -11839.4975 315.7791 456286.4132 18.2106 17.1297 SMD 2463400 -25.7067 -1.73993 -19.3047 0 -0 3.38049 PRESSURE: 2463400 -11394.5 80.2536 348.22 80.2536 -12191.1 -54.9295 340.432 -58.883 -13282.9 GPRESSURE: 2463400 503.012 -29.7003 312.944 -93.8823 187.166 -120.439 329.123 118.735 -1333.63 PRESSAVG: 2463400 753.285 96.3676 163.228 96.3676 270.418 15.2155 151.121 13.9685 -1014.82 GPRESSAVG: 2463400 758.145 88.9327 151.79 96.1546 271.959 10.9559 159.536 16.2138 -1020.22 ENERGY: 2463400 6397.3931 12125.8781 5127.7042 252.3882 -113032.1806 994.5493 1.1029 0.0000 34979.9387 -53153.2260 306.4725 -88133.1647 -52964.2277 308.6788 -12289.4724 -214.4837 457001.8377 2.9620 3.2953 SMD 2463500 -25.8456 -1.55277 -19.3552 0 -0 6.82372 PRESSURE: 2463500 -11362 188.263 149.328 188.263 -11277.5 15.1798 144.464 6.74697 -12449.2 GPRESSURE: 2463500 870.989 97.2828 284.142 175.913 1015.8 -75.0993 369.773 -57.1087 -379.905 PRESSAVG: 2463500 750.166 156.176 179.005 156.176 260.804 -31.6205 176.848 -38.8159 -1021.46 GPRESSAVG: 2463500 748.571 156.349 185.504 156.66 259.917 -28.0641 178.299 -35.9534 -1015.26 ENERGY: 2463500 6414.3764 12245.5450 5056.4026 244.6015 -113564.4406 1323.3578 1.3695 0.0000 35259.9198 -53018.8681 308.9255 -88278.7879 -52840.3970 308.2302 -11696.2422 502.2948 455394.1013 -3.4962 -2.2566 SMD 2463600 -26.1877 -1.66653 -19.5414 0 -0 19.6916 PRESSURE: 2463600 -11596.3 158.166 195.266 158.166 -11806.7 -162.802 191.502 -171.685 -12972.5 GPRESSURE: 2463600 665.204 171.131 122.777 70.9926 296.577 -189.141 367.181 -98.7008 -1007.37 PRESSAVG: 2463600 642.848 43.4829 162.371 43.4829 460.084 -23.2796 151.517 -32.7426 -1157.89 GPRESSAVG: 2463600 647.274 42.5309 166.108 48.453 459.012 -16.4396 145.11 -36.2449 -1163.23 ENERGY: 2463600 6427.2600 12166.6784 5083.1346 266.7030 -113242.0678 1116.5035 1.1082 0.0000 35215.5032 -52965.1770 308.5363 -88180.6802 -52789.2987 309.0007 -12125.1451 -15.1956 457200.4311 -18.3176 -18.9819 SMD 2463700 -26.2929 -1.67223 -19.6129 0 -0 24.5874 PRESSURE: 2463700 -11056.9 139.809 321.025 139.809 -11608.7 323.854 314.982 320.556 -12993.8 GPRESSURE: 2463700 1078.46 -61.1986 390.701 28.9036 791.389 194.038 476.793 194.06 -614.038 PRESSAVG: 2463700 706.384 74.7939 233.398 74.7939 424.597 5.03911 227.889 0.595596 -1148.21 GPRESSAVG: 2463700 702.427 77.2803 240.138 74.3277 429.585 -16.1024 218.403 9.98511 -1144.46 ENERGY: 2463700 6434.4547 12216.3984 5072.5093 251.9096 -113525.7624 1366.5935 1.1482 0.0000 35259.3937 -52923.3549 308.9209 -88182.7486 -52741.1130 308.9594 -11886.4439 418.6041 456384.5228 -5.7417 -4.1503 SMD 2463800 -25.9342 -1.60583 -19.0535 0 0 -14.3488 PRESSURE: 2463800 -11401.8 596.712 368.299 596.712 -12090.7 -46.3738 367.664 -46.1298 -13531.2 GPRESSURE: 2463800 505.244 352.754 452.584 415.874 250.783 2.53633 445.72 -34.0053 -1340.74 PRESSAVG: 2463800 833.967 82.9859 206.149 82.9859 229.628 -35.1929 205.535 -36.2042 -1067.26 GPRESSAVG: 2463800 833.8 83.285 193.381 89.0113 227.663 -23.4394 213.041 -41.4054 -1067.26 ENERGY: 2463800 6416.1998 12318.3061 5072.6989 259.0782 -113051.6187 1119.2377 1.1798 0.0000 35090.1762 -52774.7421 307.4383 -87864.9184 -52590.4447 309.3914 -12341.1996 -194.9058 457088.3629 -1.2204 -1.9308 SMD 2463900 -26.0287 -1.10573 -18.9075 0 0 -24.5589 PRESSURE: 2463900 -11469.5 -27.4079 518.682 -27.4079 -11846.1 106.944 519.569 95.3159 -13267.6 GPRESSURE: 2463900 708.496 245.911 462.874 -32.6579 519.754 174.08 439.348 123.571 -980.434 PRESSAVG: 2463900 851.415 111.734 168.014 111.734 351.017 -36.4506 168.893 -42.3706 -1124.96 GPRESSAVG: 2463900 855.68 114.858 168.003 109.055 348.787 -33.1826 169.494 -37.0865 -1128.41 ENERGY: 2463900 6386.0446 12350.2758 5127.6854 237.5044 -113422.3377 1223.7580 1.1305 0.0000 35241.2634 -52854.6757 308.7620 -88095.9391 -52663.0283 309.2090 -12194.4305 82.6054 456215.9246 25.8234 25.3519 SMD 2464000 -26.4046 -1.08556 -19.2242 0 0 -2.62756 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2464000 -11400.1 -179.476 92.799 -179.476 -12235.3 29.2617 89.5976 18.7408 -13283.2 GPRESSURE: 2464000 546.801 -107.186 114.631 -56.8807 -150.385 110.265 168.769 -45.579 -1351.78 PRESSAVG: 2464000 712.106 28.7465 209.451 28.7465 305.878 70.1805 208.716 61.6073 -1023.73 GPRESSAVG: 2464000 705.462 34.1892 214.3 22.1776 305.507 71.2343 210.767 54.8346 -1027.28 TIMING: 2464000 CPU: 57323.3, 0.023138/step Wall: 57323.3, 0.023138/step, 22.7267 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2464000 6371.6866 12228.8795 5080.3935 249.4037 -113038.2708 1064.2578 0.8225 0.0000 35171.2638 -52871.5635 308.1487 -88042.8273 -52685.9660 308.8849 -12306.1992 -318.4561 457401.0888 -1.9164 -5.4365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2464000 WRITING COORDINATES TO DCD FILE AT STEP 2464000 WRITING COORDINATES TO RESTART FILE AT STEP 2464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2464000 FINISHED WRITING RESTART VELOCITIES SMD 2464100 -26.6025 -1.31522 -19.1275 0 0 -9.41607 PRESSURE: 2464100 -11691.9 289.436 32.9898 289.436 -11924 62.3866 19.7152 56.3877 -12815.3 GPRESSURE: 2464100 410.033 226 93.8572 142.492 110.202 -111.054 0.369785 46.5703 -849.421 PRESSAVG: 2464100 672.699 16.434 182.551 16.434 416.757 93.1165 173.882 81.931 -1030.58 GPRESSAVG: 2464100 679.791 7.68007 193.116 11.9716 413.612 86.7071 166.412 76.5486 -1026.8 ENERGY: 2464100 6355.8287 12316.5054 5055.1521 266.5972 -113094.7580 1082.8868 1.0247 0.0000 35197.0277 -52819.7355 308.3745 -88016.7632 -52633.0132 309.2415 -12143.7444 -109.7288 456816.8108 19.6239 22.2007 SMD 2464200 -26.504 -1.17563 -18.9769 0 0 -19.9453 PRESSURE: 2464200 -11078.1 -206.304 -69.9191 -206.304 -11582 756.649 -80.6888 750.654 -13203.4 GPRESSURE: 2464200 971.491 -98.1176 95.6514 -87.4384 478.942 279.692 126.23 409.385 -1215.33 PRESSAVG: 2464200 751.596 77.9879 38.333 77.9879 428.284 40.4483 27.318 34.8463 -986.106 GPRESSAVG: 2464200 753.736 75.6872 37.4305 81.5902 431.744 40.2061 36.4387 30.1645 -990.172 ENERGY: 2464200 6311.8822 12234.9402 5094.0761 249.0510 -113096.5676 972.2392 1.5751 0.0000 35402.2207 -52830.5831 310.1722 -88232.8038 -52637.9998 309.0484 -11954.5135 78.3672 456463.1821 64.5912 65.1026 LDB: ============= START OF LOAD BALANCING ============== 57372.3 LDB: ============== END OF LOAD BALANCING =============== 57372.3 SMD 2464300 -26.574 -1.03338 -19.4615 0 -0 13.6528 PRESSURE: 2464300 -10828.4 23.0649 258.545 23.0649 -12014 232.699 254.364 235.377 -12982.4 GPRESSURE: 2464300 1015.15 223.515 247.527 20.0001 118.619 2.6522 387.645 74.7806 -1209.45 PRESSAVG: 2464300 713.466 64.1038 121.29 64.1038 461.537 207.651 115.536 203.773 -1143.52 GPRESSAVG: 2464300 703.143 64.253 121.711 67.0027 460.936 209.806 112.318 206.985 -1141.45 ENERGY: 2464300 6407.8862 12185.6183 5064.3628 256.6780 -112963.7271 972.6135 1.1993 0.0000 35180.1067 -52895.2625 308.2262 -88075.3691 -52713.1162 309.8458 -11941.5977 -25.2264 455928.0948 10.4950 7.5416 LDB: ============= START OF LOAD BALANCING ============== 57374.6 LDB: TIME 57374.6 LOAD: AVG 1.54125 MAX 1.58325 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25908 LDB: TIME 57374.6 LOAD: AVG 1.54125 MAX 1.58325 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25908 LDB: ============== END OF LOAD BALANCING =============== 57374.6 SMD 2464400 -26.608 -1.1613 -19.5499 0 -0 19.7276 PRESSURE: 2464400 -11501 448.461 26.7366 448.461 -11981.9 -3.7631 13.6707 -4.90355 -13594.7 GPRESSURE: 2464400 647.715 106.407 81.9704 136.978 281.895 -94.4398 35.6785 -76.2797 -1508.42 PRESSAVG: 2464400 733.072 144.117 102.925 144.117 472.005 35.6721 92.3519 38.4995 -1199.97 GPRESSAVG: 2464400 735.013 147.987 96.5075 144.578 478.484 30.0574 90.5875 36.9166 -1197.12 ENERGY: 2464400 6485.3588 12124.0619 5073.0265 248.4831 -113050.2834 989.9512 0.5572 0.0000 35136.0299 -52992.8148 307.8400 -88128.8447 -52807.8170 308.7398 -12359.1878 -192.9361 455397.0026 1.7024 5.4593 SMD 2464500 -26.9169 -1.5031 -19.6163 0 -0 24.2685 PRESSURE: 2464500 -11293.8 44.5573 -332.316 44.5573 -12054.4 144.723 -342.443 144.882 -13900 GPRESSURE: 2464500 681.05 79.8509 -259.144 158.553 278.505 143.071 -301.97 58.2638 -1646.07 PRESSAVG: 2464500 794.467 123.55 39.8617 123.55 475.882 49.2446 27.1299 52.1146 -1314.29 GPRESSAVG: 2464500 793.964 117.723 35.5062 122.693 470.991 53.5112 38.9581 54.4831 -1300.92 ENERGY: 2464500 6407.1562 12194.9462 5109.3815 249.4283 -113274.8626 1020.5865 0.8658 0.0000 35244.1138 -53048.3844 308.7870 -88292.4982 -52870.5602 309.5946 -12416.0571 -228.8392 455281.6139 -14.6472 -11.9884 SMD 2464600 -26.9456 -1.57837 -19.1303 0 0 -9.56512 PRESSURE: 2464600 -11704.4 3.66052 -401.439 3.66052 -11892.1 204.159 -412.338 203.547 -12979.3 GPRESSURE: 2464600 617.195 -101.814 -123.329 96.2396 610.19 12.545 -270.962 236.157 -729.663 PRESSAVG: 2464600 589.043 99.6376 -59.3427 99.6376 494.92 93.2327 -70.1561 91.1227 -1077.47 GPRESSAVG: 2464600 595.556 111.255 -56.6338 96.6264 496.433 101.483 -70.3698 97.0138 -1089.92 ENERGY: 2464600 6346.6090 12213.4733 5031.9300 257.1803 -113179.7396 1156.6074 1.6935 0.0000 35132.6266 -53039.6195 307.8102 -88172.2461 -52855.3489 309.2320 -12191.9133 165.9073 456415.3436 2.1642 0.6904 SMD 2464700 -27.1196 -1.34821 -18.7665 0 0 -34.9138 PRESSURE: 2464700 -11252.5 319.683 -454.844 319.683 -10953 328.367 -444.032 307.81 -13410.8 GPRESSURE: 2464700 1208.19 279.536 -202.33 319.206 1171.81 246.988 -384.147 300.028 -965.252 PRESSAVG: 2464700 577.252 74.1567 -81.0151 74.1567 516.002 133.274 -80.2803 126.021 -1121.33 GPRESSAVG: 2464700 574.584 68.1727 -75.6285 76.7479 509.239 125.747 -88.8225 126.789 -1121.41 ENERGY: 2464700 6440.5658 12074.8790 5021.5378 221.0508 -113663.3577 1552.1512 1.7210 0.0000 35265.9846 -53085.4674 308.9786 -88351.4520 -52907.0715 308.4904 -11872.0772 471.5839 454899.2501 -9.3598 -12.5299 SMD 2464800 -26.7091 -1.54485 -18.7044 0 0 -39.2988 PRESSURE: 2464800 -11636.8 -14.6398 -326.333 -14.6398 -11637.7 132.923 -333.882 125.446 -13151 GPRESSURE: 2464800 516.701 9.8981 -174.666 -61.6711 338.044 112.7 -282.343 60.8901 -1063.44 PRESSAVG: 2464800 633.904 174.081 -148.588 174.081 561.83 185.666 -151.377 172.228 -1107.02 GPRESSAVG: 2464800 628.821 171.862 -153.193 175.232 556.395 183.634 -152.964 161.818 -1102.31 ENERGY: 2464800 6372.3713 12228.0138 5060.2085 251.9288 -113266.8299 1128.4456 2.6168 0.0000 35072.8734 -53150.3717 307.2867 -88223.2451 -52964.0185 308.2310 -12141.8467 -69.5648 455558.9337 29.5698 27.6357 SMD 2464900 -26.8306 -1.6605 -18.7803 0 0 -34.0945 PRESSURE: 2464900 -11944.8 -165.352 -244.191 -165.352 -12030 154.524 -248.485 156.869 -13229.4 GPRESSURE: 2464900 169.687 68.8973 -50.3305 -24.655 77.7027 96.6811 -301.849 -100.96 -1184.7 PRESSAVG: 2464900 690.207 103.091 -153.776 103.091 438.996 102.043 -158.285 99.2922 -1055.23 GPRESSAVG: 2464900 689.812 103.975 -164.108 98.1915 446.725 105.102 -145.463 101.389 -1054.47 ENERGY: 2464900 6411.2393 12289.0072 5036.9088 266.5131 -113307.0479 1136.7816 2.4328 0.0000 34953.0441 -53211.1210 306.2368 -88164.1650 -53028.5068 307.9278 -12401.4082 -312.4366 455564.2323 24.6566 27.3559 SMD 2465000 -26.8029 -1.32407 -19.0197 0 0 -17.5292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2465000 -11561.7 119.627 -168.288 119.627 -11178.9 472.172 -170.104 471.496 -13114.8 GPRESSURE: 2465000 820.533 66.0727 -64.7932 43.6924 1069.01 365.286 -145.216 452.751 -988.672 PRESSAVG: 2465000 567.04 77.0425 -202.526 77.0425 539.917 147.07 -202.45 149.46 -1026.78 GPRESSAVG: 2465000 573.154 76.6979 -195.528 74.4523 540.29 155.427 -207.814 152.293 -1028.32 TIMING: 2465000 CPU: 57346.4, 0.0231387/step Wall: 57346.4, 0.0231387/step, 22.7209 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2465000 6310.9288 12207.8219 5093.5816 249.4026 -113273.9623 1157.1707 1.8802 0.0000 35059.5945 -53193.5819 307.1704 -88253.1764 -53005.7925 307.9627 -11951.8325 300.2889 456464.9028 26.7249 28.3758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2465000 WRITING COORDINATES TO DCD FILE AT STEP 2465000 WRITING COORDINATES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART VELOCITIES SMD 2465100 -27.0341 -1.22978 -18.9331 0 0 -23.6165 PRESSURE: 2465100 -11804.3 384.511 -532.144 384.511 -11484.9 0.498204 -526.158 -3.73562 -13023 GPRESSURE: 2465100 608.26 134.272 -463.739 230.746 380.579 6.32072 -421.813 59.4473 -768.465 PRESSAVG: 2465100 596.506 107.371 -193.923 107.371 565.08 128.487 -191.809 125.809 -1168.01 GPRESSAVG: 2465100 595.313 105.538 -191.158 111.658 568.116 123.864 -197.073 137.44 -1172.03 ENERGY: 2465100 6321.6430 12045.4028 5088.8798 237.2886 -113245.7135 1078.4443 1.6186 0.0000 35223.7762 -53248.6603 308.6088 -88472.4365 -53059.0957 307.5489 -12104.0534 73.4582 456079.9311 -2.1413 -2.8680 SMD 2465200 -26.7483 -1.29369 -18.7094 0 0 -39.2258 PRESSURE: 2465200 -12042.9 246.862 -260.012 246.862 -11916.7 565.601 -265.394 568.199 -12960.2 GPRESSURE: 2465200 499.792 165.034 -332.406 219.422 384.19 453.477 -251.857 280.445 -1079.86 PRESSAVG: 2465200 571.196 131.071 -189.832 131.071 512.822 126.622 -195.782 126.484 -1094.78 GPRESSAVG: 2465200 578.145 139.057 -194.478 129.885 502.856 129.403 -205.066 114.654 -1089.42 ENERGY: 2465200 6409.3234 12054.5835 5021.6442 244.7205 -113384.3280 1091.6783 0.9990 0.0000 35239.1550 -53322.2241 308.7436 -88561.3791 -53137.4624 308.0496 -12306.6310 -65.2915 455668.2006 -3.5874 -2.8074 SMD 2465300 -26.6745 -1.75409 -18.3161 0 0 -66.6236 PRESSURE: 2465300 -11727.3 328.981 -583.081 328.981 -12087.4 593.78 -590.421 598.198 -13066.7 GPRESSURE: 2465300 574.976 186.924 -502.81 322.132 478.216 581.217 -477.093 332.035 -973.772 PRESSAVG: 2465300 609.44 159.949 -116.917 159.949 475.928 156.906 -125.751 160.722 -1008 GPRESSAVG: 2465300 606.432 162.338 -109.245 164.915 488.126 157.679 -109.615 152.859 -1015.91 ENERGY: 2465300 6317.8707 12058.4433 5000.9406 247.3062 -113056.1832 808.2424 1.5682 0.0000 35465.4675 -53156.3442 310.7264 -88621.8117 -52964.8848 308.5245 -12293.8039 26.4733 455495.9393 25.7879 26.2149 SMD 2465400 -26.232 -2.18922 -18.4255 0 0 -59.095 PRESSURE: 2465400 -11589.9 19.9371 104.002 19.9371 -11803.1 214.558 90.4828 220.292 -13571.5 GPRESSURE: 2465400 702.775 -109.475 52.2347 26.1415 501.393 184.232 -7.05169 225.325 -1045.46 PRESSAVG: 2465400 703.086 85.3137 -171.575 85.3137 475.108 109.419 -182.889 113.507 -1216.89 GPRESSAVG: 2465400 694.41 66.5371 -170.279 84.9213 474.611 105.355 -200 116.031 -1214.58 ENERGY: 2465400 6383.0892 12275.2998 5017.0212 251.7580 -113450.0640 1076.6683 1.4561 0.0000 35258.9142 -53185.8571 308.9167 -88444.7713 -53002.4339 309.2984 -12321.4937 52.9020 456063.9917 -12.8999 -15.1865 SMD 2465500 -26.391 -1.889 -18.272 0 0 -69.8254 PRESSURE: 2465500 -11837.1 220.187 -185.805 220.187 -12065.6 -10.8266 -184.926 1.21351 -13680.5 GPRESSURE: 2465500 522.522 171.983 55.4725 177.435 214.442 -82.1534 -152.002 69.9973 -1447.71 PRESSAVG: 2465500 605.548 -38.6248 -56.3145 -38.6248 488.279 104.999 -63.6264 114.197 -1150.98 GPRESSAVG: 2465500 603.941 -36.3776 -63.6381 -30.1558 478.693 102.357 -57.8185 129.655 -1149.64 ENERGY: 2465500 6434.6944 12246.9518 5030.5432 257.0380 -113317.0955 1073.5657 1.6093 0.0000 35200.7213 -53071.9718 308.4068 -88272.6931 -52887.9115 309.4091 -12527.7349 -236.9157 457199.4593 -19.0524 -22.3344 SMD 2465600 -26.571 -1.92685 -18.4749 0 0 -55.7986 PRESSURE: 2465600 -11577.7 153.379 160.778 153.379 -12568.8 170.746 157.816 187.944 -13410.9 GPRESSURE: 2465600 605.041 400.88 142.997 156.089 147.176 233.756 138.593 101.96 -1317.85 PRESSAVG: 2465600 617.604 48.528 -58.0491 48.528 407.171 100.585 -62.2748 116.258 -997.425 GPRESSAVG: 2465600 619.196 60.641 -53.2521 38.7345 416.472 98.4366 -58.7184 101.57 -1002.49 ENERGY: 2465600 6425.2046 12297.6025 5043.9375 256.5527 -113552.6076 1217.5624 0.8923 0.0000 35137.9400 -53172.9157 307.8568 -88310.8557 -52992.6478 308.7471 -12519.1320 -188.5430 456887.1938 9.1165 11.0600 SMD 2465700 -26.9841 -2.09006 -18.7977 0 0 -33.4417 PRESSURE: 2465700 -11390.3 -265.31 -256.781 -265.31 -11983.5 -382.484 -249.449 -372.996 -12598.6 GPRESSURE: 2465700 724.442 -160.031 -217.398 -78.3772 307.146 -195.666 -67.3846 38.6507 -822.098 PRESSAVG: 2465700 606.997 -77.4989 -46.7387 -77.4989 438.8 -13.5871 -46.9814 0.19647 -985.152 GPRESSAVG: 2465700 604.482 -64.3606 -45.7358 -76.5946 437.495 -12.7033 -50.3643 -2.87588 -985.666 ENERGY: 2465700 6355.1022 12219.9536 4977.8471 237.3020 -113406.1887 1166.5264 1.0150 0.0000 35221.5053 -53226.9370 308.5889 -88448.4423 -53037.3426 308.9220 -11990.7746 69.8301 456434.0928 20.2149 18.7703 SMD 2465800 -27.1859 -2.18314 -18.7837 0 0 -34.4797 PRESSURE: 2465800 -11400.2 151.934 -10.1982 151.934 -12187.5 -90.2163 -10.5204 -85.7577 -12739.7 GPRESSURE: 2465800 297.183 42.6263 11.4135 94.7156 81.0119 153.553 46.9168 58.368 -1157.66 PRESSAVG: 2465800 626.179 -37.0289 12.6511 -37.0289 311.718 99.8323 20.3688 105.319 -936.499 GPRESSAVG: 2465800 629.402 -61.7581 3.96247 -28.9292 312.92 99.5994 7.95961 115.134 -936.549 ENERGY: 2465800 6395.1565 12129.3342 4989.0546 262.4008 -113181.4427 1148.4468 0.6640 0.0000 35068.4410 -53187.9448 307.2479 -88256.3857 -53003.4167 308.5571 -12109.1263 -259.8215 456928.8782 0.4660 1.9246 SMD 2465900 -26.873 -1.4845 -19.2246 0 0 -3.91761 PRESSURE: 2465900 -11085 -246.824 102.337 -246.824 -11960.9 -339.714 101.563 -332.1 -13373.5 GPRESSURE: 2465900 679.996 -70.4129 209.684 -112.238 429.9 -259.706 234.421 -261.855 -1683.8 PRESSAVG: 2465900 667.403 -88.5637 27.1975 -88.5637 318.495 78.1191 26.5525 82.5923 -963.539 GPRESSAVG: 2465900 671.289 -73.7473 31.988 -91.5425 320.431 76.9709 40.6829 70.0641 -960.343 ENERGY: 2465900 6356.0855 12225.2286 5019.1037 261.7026 -112982.2682 988.6719 1.2835 0.0000 34987.2954 -53142.8971 306.5369 -88130.1925 -52963.2071 308.0724 -12139.8132 -191.2999 457548.7801 7.4532 10.4590 SMD 2466000 -26.5194 -1.1883 -19.2888 0 -0 0.473306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2466000 -11409.9 -142.693 -15.527 -142.693 -11888.6 214.021 -20.5576 222.665 -13027.4 GPRESSURE: 2466000 590.577 -172.348 13.7622 -51.0744 376.001 178.86 245.659 128.476 -1146.13 PRESSAVG: 2466000 655.136 -28.7557 21.6042 -28.7557 375.676 103.149 18.1943 109.53 -1121.73 GPRESSAVG: 2466000 651.854 -33.8708 17.9788 -26.067 373.315 106.249 6.80155 118.165 -1125.1 TIMING: 2466000 CPU: 57369.6, 0.0231816/step Wall: 57369.6, 0.0231816/step, 22.7566 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2466000 6408.4200 12094.7787 5073.6494 245.6038 -113159.4084 1127.0183 2.7684 0.0000 35026.1003 -53181.0695 306.8769 -88207.1698 -52997.1722 307.8785 -12108.6232 -59.8496 457115.1303 -30.3072 -33.3086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2466000 WRITING COORDINATES TO DCD FILE AT STEP 2466000 WRITING COORDINATES TO RESTART FILE AT STEP 2466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2466000 FINISHED WRITING RESTART VELOCITIES SMD 2466100 -26.1536 -0.947038 -19.1452 0 0 -9.5721 PRESSURE: 2466100 -11467 145.752 -353.41 145.752 -11849.4 69.1588 -350.989 72.3143 -13276.4 GPRESSURE: 2466100 599.631 129.645 -145.232 -41.842 313.703 49.0934 50.6402 88.4288 -1238 PRESSAVG: 2466100 696.576 -36.9234 -59.9852 -36.9234 428.796 96.3708 -60.2903 103.043 -1122.5 GPRESSAVG: 2466100 707.814 -42.1797 -55.5432 -46.776 428.234 100.022 -53.8511 100.053 -1124.19 ENERGY: 2466100 6347.8457 12088.2576 5018.1646 234.1721 -113182.3658 1046.4491 3.0871 0.0000 35210.7737 -53233.6158 308.4949 -88444.3895 -53045.8243 307.7991 -12197.6034 -108.2225 457421.7232 0.9579 3.9532 SMD 2466200 -26.5214 -1.26148 -19.4668 0 -0 12.701 PRESSURE: 2466200 -11278.8 59.184 -3.20304 59.184 -11673.1 158.025 -3.03308 154.096 -13105.5 GPRESSURE: 2466200 1082.65 -64.1615 32.8562 3.99972 752.658 196.538 -16.285 -17.7097 -1022.51 PRESSAVG: 2466200 684.604 0.107815 16.5508 0.107815 379.702 62.8404 11.5696 62.8681 -1036.82 GPRESSAVG: 2466200 685.503 2.09078 21.3726 6.21679 383.131 49.6855 2.9942 60.5194 -1028.01 ENERGY: 2466200 6325.9400 12243.6415 4982.8385 236.6255 -113858.1514 1530.1692 1.5369 0.0000 35240.2220 -53297.1778 308.7529 -88537.3998 -53108.4425 308.8951 -12019.1318 270.9308 455797.0192 9.1632 13.5423 SMD 2466300 -27.0649 -1.79151 -19.5895 0 -0 21.1546 PRESSURE: 2466300 -11336.3 -7.20359 3.01988 -7.20359 -12079.4 -288.844 19.4108 -295.609 -13218.7 GPRESSURE: 2466300 876.429 36.8301 -67.1383 109.709 456.475 -134.226 228.412 -99.4147 -1135.38 PRESSAVG: 2466300 724.394 0.767819 -23.4235 0.767818 407.893 73.226 -9.95116 63.7544 -1108.52 GPRESSAVG: 2466300 717.73 4.7479 -20.5037 -5.81795 405.783 79.617 -6.02605 74.1661 -1112.34 ENERGY: 2466300 6301.7125 12089.9845 5027.2945 239.8311 -113120.5544 1051.9698 2.0807 0.0000 35103.5215 -53304.1599 307.5552 -88407.6814 -53124.4988 307.8817 -12211.4686 65.8415 456714.4604 7.9214 3.7256 SMD 2466400 -27.0499 -1.87305 -19.588 0 -0 20.9823 PRESSURE: 2466400 -11659.9 97.343 -164.61 97.343 -12136.8 -135.099 -155.145 -149.57 -13147.4 GPRESSURE: 2466400 465.717 49.7844 -3.9635 188.426 323.499 -101.014 -136.816 -85.947 -1283.86 PRESSAVG: 2466400 711.025 -30.9706 10.4182 -30.9706 363.578 16.7861 32.4735 0.935651 -1051.21 GPRESSAVG: 2466400 708.127 -26.8689 7.35148 -30.0829 361.715 31.2027 31.3385 -5.44936 -1051.85 ENERGY: 2466400 6360.4093 12212.0095 4938.5709 228.5995 -113284.4870 1180.2846 2.5248 0.0000 35142.2729 -53219.8154 307.8947 -88362.0883 -53033.6427 307.8027 -12314.6930 -164.8804 455811.3595 7.7975 5.9989 SMD 2466500 -26.8613 -1.84024 -19.1286 0 0 -11.0039 PRESSURE: 2466500 -11832.9 150.462 -258.794 150.462 -12523.7 338.354 -259.478 335.063 -13575.3 GPRESSURE: 2466500 578.315 93.9727 -241.469 26.6282 87.7053 330.553 -203.296 204.976 -1669.72 PRESSAVG: 2466500 633.051 47.4811 61.3071 47.4811 526.465 71.2498 64.1975 61.5115 -1168.55 GPRESSAVG: 2466500 637.655 35.9296 53.2316 47.966 529.355 61.7403 68.139 67.5326 -1176.45 ENERGY: 2466500 6407.8993 12121.1906 5084.8367 253.3944 -113649.9383 1313.1630 2.9167 0.0000 35188.2515 -53278.2862 308.2976 -88466.5377 -53093.8462 308.1545 -12643.9692 -334.5652 456369.2720 -3.0104 -3.1458 SMD 2466600 -26.7999 -1.48136 -19.1072 0 0 -12.564 PRESSURE: 2466600 -11482.2 230.248 -62.3548 230.248 -11778.5 152.225 -71.8371 157.355 -13217.4 GPRESSURE: 2466600 710.718 184.214 -25.2639 109.911 526.924 101.648 42.2941 99.1476 -1130.76 PRESSAVG: 2466600 594.509 120.402 47.4814 120.402 537.291 -3.96083 41.7899 -7.00067 -1175.11 GPRESSAVG: 2466600 592.12 119.969 52.7576 115.691 531.664 -9.3037 39.5496 -15.6078 -1168.52 ENERGY: 2466600 6404.4469 12216.1385 5026.4537 254.6441 -113623.1511 1277.6045 2.0804 0.0000 35176.5646 -53265.2183 308.1952 -88441.7829 -53080.6615 308.5521 -12159.3724 35.6266 457572.5629 -14.4377 -14.9136 SMD 2466700 -26.5732 -1.57435 -19.3064 0 -0 1.20754 PRESSURE: 2466700 -11467 79.8366 -254.612 79.8366 -11772.1 -153.083 -260.436 -149.714 -13644.4 GPRESSURE: 2466700 676.694 38.9016 -65.1518 -47.7242 528.108 -316.626 -161.672 -110.781 -1361.6 PRESSAVG: 2466700 668.22 51.2649 40.7152 51.2649 538.89 16.5403 33.5033 22.5134 -1233.81 GPRESSAVG: 2466700 665.291 44.6662 40.3157 60.6549 538.421 21.6575 46.0877 28.3838 -1233.7 ENERGY: 2466700 6376.3968 12125.0675 5095.4751 256.7798 -113582.8524 1478.4297 1.8391 0.0000 35072.4917 -53176.3728 307.2834 -88248.8644 -52988.1470 308.2163 -12294.4873 -52.2658 456636.9013 -8.9006 -9.9953 SMD 2466800 -26.7883 -1.88394 -18.991 0 0 -20.7745 PRESSURE: 2466800 -10927.7 103.641 -108.166 103.641 -11675.4 -25.6118 -109.527 -21.8276 -12835.5 GPRESSURE: 2466800 1040.29 228.71 -96.2132 -56.5489 718.069 -87.8157 -144.312 -36.3141 -983.599 PRESSAVG: 2466800 705.843 -12.1924 90.4021 -12.1924 408.08 -31.6606 85.6965 -27.64 -1174.66 GPRESSAVG: 2466800 707.059 -7.96075 83.6812 -6.43842 411.242 -29.4014 82.6214 -21.8135 -1172.16 ENERGY: 2466800 6335.8117 12210.8460 5031.2496 246.3498 -113762.2100 1484.6145 1.0153 0.0000 35195.2066 -53257.1166 308.3585 -88452.3232 -53072.7022 307.5745 -11812.8636 258.2519 456287.0850 -20.2464 -17.9524 SMD 2466900 -26.3624 -1.97418 -18.7427 0 0 -38.0979 PRESSURE: 2466900 -11469.8 -435.722 84.5099 -435.722 -11636.4 302.493 91.0686 304.564 -13395.2 GPRESSURE: 2466900 557.648 -176.373 -15.2377 -321.252 422.996 351.491 -43.122 321.558 -1271.62 PRESSAVG: 2466900 821.744 -93.9318 -31.3299 -93.9318 477.651 -15.5713 -24.8024 -14.7793 -1231.06 GPRESSAVG: 2466900 824.573 -89.8027 -22.6132 -108.264 477.359 -22.7197 -28.324 -29.8789 -1233.13 ENERGY: 2466900 6332.0848 12126.2256 5104.3181 243.8508 -113511.7191 1246.0691 1.6074 0.0000 35161.6856 -53295.8778 308.0648 -88457.5633 -53107.5889 308.0822 -12167.1056 -96.9919 455674.7865 22.7787 22.9341 SMD 2467000 -26.4106 -2.02442 -18.4012 0 0 -61.8918 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2467000 -11921.5 17.6286 -97.3048 17.6286 -11864.6 -120.531 -91.6576 -118.958 -13055.7 GPRESSURE: 2467000 209.604 104.075 -94.3112 -102.624 234.116 -30.1805 -110.511 11.198 -1156.16 PRESSAVG: 2467000 644.541 -75.1262 -74.9841 -75.1262 426.309 -6.82902 -68.6611 -3.61837 -1140.44 GPRESSAVG: 2467000 650.723 -68.2519 -75.6222 -68.2898 426.872 -2.20844 -63.671 -3.9395 -1139 TIMING: 2467000 CPU: 57392.9, 0.0232951/step Wall: 57392.9, 0.0232951/step, 22.8616 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2467000 6294.4702 12224.2976 5009.6933 250.9297 -113239.9779 1059.6210 1.8606 0.0000 35121.1338 -53277.9717 307.7095 -88399.1055 -53090.2152 307.8116 -12280.6013 -237.4817 456699.1805 -23.1952 -20.4693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2467000 WRITING COORDINATES TO DCD FILE AT STEP 2467000 WRITING COORDINATES TO RESTART FILE AT STEP 2467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2467000 FINISHED WRITING RESTART VELOCITIES SMD 2467100 -26.1264 -2.02988 -18.153 0 0 -79.2057 PRESSURE: 2467100 -11375.1 -521.054 174.062 -521.054 -12152.3 252.98 151.953 250.671 -12941.7 GPRESSURE: 2467100 951.439 -182.171 52.981 -224.743 491.993 64.402 102.841 93.8519 -819.958 PRESSAVG: 2467100 553.213 -19.5908 61.4536 -19.5908 530.678 100.241 47.9627 99.9308 -985.737 GPRESSAVG: 2467100 552.576 -16.3158 59.2843 -28.8553 530.054 94.8758 41.673 100.042 -981.657 ENERGY: 2467100 6363.7516 12223.3279 5010.7186 245.4508 -113578.9691 1454.9908 3.1268 0.0000 35025.1188 -53252.4838 306.8683 -88277.6026 -53074.6019 308.3583 -12156.3509 207.8245 456085.3986 32.7183 33.6578 SMD 2467200 -26.1172 -2.14212 -18.5102 0 0 -54.4554 PRESSURE: 2467200 -11269.5 -24.9749 135.073 -24.9749 -12047 249.663 119.266 251.127 -13047.5 GPRESSURE: 2467200 992.141 42.9536 -15.3926 33.0312 529.482 77.5813 115.387 -49.1614 -879.155 PRESSAVG: 2467200 610.329 17.5633 -30.3382 17.5633 396.367 48.5405 -47.022 46.6975 -1046.31 GPRESSAVG: 2467200 600.113 9.98241 -30.8708 18.5478 407.629 46.1565 -36.829 57.0972 -1054.44 ENERGY: 2467200 6365.0764 12232.3353 5033.7305 248.6558 -113569.4156 1463.9425 2.5936 0.0000 35012.8689 -53210.2126 306.7610 -88223.0815 -53030.4205 307.8976 -12121.3496 214.1560 457702.4134 -13.2050 -15.5650 SMD 2467300 -26.2626 -2.21516 -18.8677 0 0 -29.6863 PRESSURE: 2467300 -11743.1 229.747 -281.23 229.747 -12129.9 318.863 -313.054 321.732 -13234.2 GPRESSURE: 2467300 701.755 244.093 -156.873 191.162 37.2192 118.63 -151.459 -73.5533 -969.09 PRESSAVG: 2467300 674.127 -22.0965 40.1239 -22.0965 349.249 105.686 14.3836 107.318 -963.118 GPRESSAVG: 2467300 672.897 -31.6206 35.7731 -14.1859 338.654 111.328 7.74575 104.476 -959.192 ENERGY: 2467300 6357.8807 12188.8052 4985.7724 228.6989 -113380.7350 1301.7662 3.6566 0.0000 35143.9052 -53170.2499 307.9090 -88314.1550 -52979.5213 308.1795 -12369.0568 -76.7050 456815.3695 20.0860 17.4530 SMD 2467400 -26.7535 -2.19345 -19.0861 0 0 -14.5856 PRESSURE: 2467400 -11411 43.8326 88.2168 43.8326 -11617 71.2663 69.8606 71.1177 -13440 GPRESSURE: 2467400 677.052 54.3443 38.3298 159.014 487.2 54.8807 103.078 -0.023484 -1114.5 PRESSAVG: 2467400 625.059 -50.7831 -33.2189 -50.7831 513.186 140.209 -61.6466 142.641 -1095.17 GPRESSAVG: 2467400 630.914 -45.8172 -36.7981 -61.9762 509.35 129.841 -58.7238 140.283 -1102.04 ENERGY: 2467400 6243.9832 12277.6243 4973.7701 234.6988 -113163.5866 1127.3566 2.0898 0.0000 35115.3805 -53188.6833 307.6591 -88304.0637 -52998.9732 308.7485 -12156.0054 16.5846 456028.8181 14.3585 12.7418 SMD 2467500 -27.0598 -1.84792 -19.0636 0 0 -16.216 PRESSURE: 2467500 -11650.8 14.3589 29.4794 14.3589 -12127.4 -185.005 10.1925 -194.199 -13188.3 GPRESSURE: 2467500 630.319 55.3688 74.2246 122.369 120.792 -12.9905 -20.201 -75.3753 -1200.22 PRESSAVG: 2467500 692.84 -38.3123 -47.3856 -38.3123 459.843 -152.513 -66.4376 -157.176 -1105.43 GPRESSAVG: 2467500 685.682 -29.0407 -36.8703 -31.4373 459.095 -144.167 -68.3724 -149.549 -1103.91 ENERGY: 2467500 6370.8548 12235.2218 5009.2910 235.0145 -113231.4028 998.5987 1.7651 0.0000 35183.5422 -53197.1148 308.2563 -88380.6570 -53010.5744 308.4156 -12322.1699 -149.7038 455119.4843 15.7524 13.6207 SMD 2467600 -26.8098 -1.94195 -18.5895 0 0 -49.2262 PRESSURE: 2467600 -10925 -291.626 348.363 -291.626 -11524.5 7.86749 328.414 -1.8965 -13091.4 GPRESSURE: 2467600 1135.23 21.6717 275.019 -31.0045 794.495 158.414 208.978 172.214 -977.197 PRESSAVG: 2467600 693.311 -90.0869 8.84683 -90.0869 391.427 27.9913 4.58537 10.9165 -1140.89 GPRESSAVG: 2467600 694.089 -111.224 6.25813 -81.8195 402.954 27.6869 10.6545 6.2184 -1143.26 ENERGY: 2467600 6351.2910 12202.5824 5057.2265 231.4439 -113536.6545 1234.6791 2.2689 0.0000 35260.5442 -53196.6185 308.9310 -88457.1627 -53015.3739 308.9410 -11846.9900 317.5104 454729.0788 -18.7186 -15.4068 SMD 2467700 -26.124 -2.0165 -18.3978 0 0 -62.6168 PRESSURE: 2467700 -11452.1 -122.263 -158.524 -122.263 -11354.1 -200.261 -168.027 -201.422 -13234.5 GPRESSURE: 2467700 630.769 -144.518 26.2259 -7.22392 716.946 -104.424 -183.275 16.2021 -1228.76 PRESSAVG: 2467700 707.104 -24.9512 -62.2706 -24.9512 610.938 -5.05693 -74.4262 -6.22913 -1285.87 GPRESSAVG: 2467700 709.534 -18.7935 -67.8915 -23.1431 602.245 -4.42057 -85.225 -13.2385 -1283.63 ENERGY: 2467700 6248.3290 12275.2117 4966.6424 250.9827 -113279.4955 1233.0926 1.4808 0.0000 35011.7950 -53291.9612 306.7516 -88303.7562 -53104.5786 308.2205 -12013.5550 39.6499 455247.6144 10.7243 9.3844 SMD 2467800 -25.835 -2.28334 -18.0133 0 0 -89.3953 PRESSURE: 2467800 -11628.7 98.685 -495.748 98.685 -11068.3 -604.878 -511.152 -603.931 -13255 GPRESSURE: 2467800 720.858 138.298 -530.118 74.2046 800.943 -568.803 -356.46 -253.68 -871.025 PRESSAVG: 2467800 681.224 9.41093 -123.497 9.41093 514.357 -133.435 -133.815 -132.057 -1213.68 GPRESSAVG: 2467800 684.954 13.8628 -123.621 -4.86589 521.474 -150.41 -124.278 -120.952 -1212.06 ENERGY: 2467800 6392.8563 12265.4200 4949.0469 236.9072 -113469.4450 1207.1807 1.6455 0.0000 35210.6471 -53205.7414 308.4938 -88416.3884 -53021.2080 308.3529 -11983.9985 216.9252 456028.2908 -6.0336 -1.8785 SMD 2467900 -25.7149 -2.15337 -17.9517 0 0 -93.747 PRESSURE: 2467900 -11916.6 -136.885 -384.801 -136.885 -11707.5 -357.702 -410.14 -370.655 -13628.3 GPRESSURE: 2467900 297.125 -118.154 -334.669 122.761 491.389 -148.441 -274.261 -82.8063 -1485.04 PRESSAVG: 2467900 609.738 -27.5685 -24.3458 -27.5685 516.15 -78.4852 -44.1586 -84.7861 -1136.97 GPRESSAVG: 2467900 608.383 -21.9879 -18.9072 -24.6017 514.589 -54.5621 -40.5286 -85.7787 -1135.52 ENERGY: 2467900 6489.8349 12218.1403 4995.4792 241.7481 -113349.8542 1177.7494 2.3672 0.0000 35078.3003 -53146.2347 307.3343 -88224.5351 -52964.0323 308.6819 -12417.4496 -232.1747 455740.1205 -3.6925 -4.1841 SMD 2468000 -25.7953 -1.61101 -18.4157 0 0 -61.5796 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2468000 -11506.6 28.4373 -275.794 28.4373 -11958.7 -240.247 -305.447 -251.086 -13412.1 GPRESSURE: 2468000 899.868 48.8283 -195.531 -20.4714 292.505 -168.148 -122.052 -103.487 -1615.15 PRESSAVG: 2468000 678.493 -64.6372 -45.954 -64.6372 557.27 -108.785 -74.6009 -119.471 -1189.18 GPRESSAVG: 2468000 674.789 -62.6386 -53.7375 -61.3075 551.944 -117.432 -76.2678 -117.915 -1193.88 TIMING: 2468000 CPU: 57416.1, 0.02327/step Wall: 57416.1, 0.02327/step, 22.8304 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2468000 6402.3104 12197.9421 5006.1761 241.5878 -113008.0398 974.0671 2.7954 0.0000 35052.2257 -53130.9351 307.1058 -88183.1608 -52944.2119 308.8022 -12292.4771 -140.9244 455875.1511 15.5264 10.9498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2468000 WRITING COORDINATES TO DCD FILE AT STEP 2468000 WRITING COORDINATES TO RESTART FILE AT STEP 2468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2468000 FINISHED WRITING RESTART VELOCITIES SMD 2468100 -26.0614 -1.24637 -19.0083 0 0 -20.4724 PRESSURE: 2468100 -11939.4 -272.015 -98.8887 -272.015 -12048.6 -100.053 -114.449 -108.645 -12970.9 GPRESSURE: 2468100 888.057 -269.425 14.0268 -145.46 520.862 26.2973 75.303 -160.523 -729.842 PRESSAVG: 2468100 631.905 -120.47 -62.5692 -120.47 492.514 -134.921 -84.9252 -147.247 -1153.5 GPRESSAVG: 2468100 634.93 -126.455 -56.8172 -111.286 489.622 -125.01 -91.6555 -160.844 -1144.67 ENERGY: 2468100 6404.3047 12225.0907 5062.9028 237.9987 -113579.6208 1214.3211 2.1971 0.0000 35411.1011 -53021.7045 310.2500 -88432.8057 -52842.0858 309.2238 -12319.6583 226.3591 456454.1637 -9.6934 -6.7072 SMD 2468200 -25.9816 -1.08814 -19.5415 0 -0 16.5011 PRESSURE: 2468200 -11083.9 -657.084 -143.702 -657.084 -11543.3 241.428 -153.841 229.551 -12820.2 GPRESSURE: 2468200 920.183 -433.657 -127.412 -339.629 679.287 101.789 25.8565 227.081 -854.633 PRESSAVG: 2468200 617.355 -108.911 10.5521 -108.911 553.316 -19.2704 1.97138 -31.1654 -1142.99 GPRESSAVG: 2468200 608.702 -109.906 5.32231 -122.783 556.186 -30.1825 9.65045 -19.1909 -1151.78 ENERGY: 2468200 6390.4603 12321.7870 5061.7433 255.4810 -113504.6286 1382.6522 2.5935 0.0000 35079.8729 -53010.0384 307.3480 -88089.9113 -52830.7692 309.1602 -11815.7898 248.2791 457256.8679 9.2289 4.3701 LDB: ============= START OF LOAD BALANCING ============== 57465.2 LDB: ============== END OF LOAD BALANCING =============== 57465.2 SMD 2468300 -26.1521 -0.868194 -20.3439 0 -0 72.1822 PRESSURE: 2468300 -11775.2 -125.199 85.4572 -125.199 -11556.8 102.284 71.0188 89.5505 -13442.2 GPRESSURE: 2468300 511.171 -7.17728 -124.121 21.5242 432.52 59.0058 44.9696 -68.7112 -1300.63 PRESSAVG: 2468300 628.994 -61.2309 -23.2141 -61.2309 472.06 16.5221 -36.2377 3.55689 -1051.47 GPRESSAVG: 2468300 632.106 -56.3249 -14.9194 -60.6892 470.227 16.8488 -47.6131 1.32847 -1052.54 ENERGY: 2468300 6330.7319 12357.0944 5057.2077 254.9397 -113630.4400 1389.7431 1.9519 0.0000 35273.4685 -52965.3029 309.0442 -88238.7715 -52776.4520 308.7256 -12258.0731 -118.9781 457411.5363 16.5289 16.5968 LDB: ============= START OF LOAD BALANCING ============== 57467.5 LDB: TIME 57467.5 LOAD: AVG 1.52656 MAX 1.57165 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24607 LDB: TIME 57467.5 LOAD: AVG 1.52656 MAX 1.57165 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24607 LDB: ============== END OF LOAD BALANCING =============== 57467.5 SMD 2468400 -26.2054 -0.930382 -20.7871 0 -0 102.906 PRESSURE: 2468400 -12213.9 -218.422 113.879 -218.422 -11857.6 -163.984 91.3617 -165.692 -12945.2 GPRESSURE: 2468400 478.358 -318.793 12.9583 -82.7353 632.382 -38.3776 -45.1462 -132.964 -701.957 PRESSAVG: 2468400 534.522 -21.4526 -66.5607 -21.4526 606.412 28.5331 -84.624 19.195 -1177.2 GPRESSAVG: 2468400 545.114 -17.2792 -72.5282 -23.6789 608.73 25.8697 -76.2259 21.3107 -1169.05 ENERGY: 2468400 6358.9552 12248.3493 5026.2378 256.1673 -113798.1126 1623.0607 1.4627 0.0000 35247.5703 -53036.3092 308.8173 -88283.8795 -52858.3332 310.0663 -12338.9081 136.2611 456960.1182 -12.0902 -5.0677 SMD 2468500 -26.3208 -1.38149 -20.6298 0 -0 91.9062 PRESSURE: 2468500 -11355.2 73.8497 -229.207 73.8497 -12111.6 -316.848 -248.962 -324.418 -13550.3 GPRESSURE: 2468500 901.109 126.436 -198.879 51.1129 70.278 -118.561 -77.09 -225.737 -1346.82 PRESSAVG: 2468500 605.681 -50.5549 -5.18923 -50.5549 555.979 -22.8653 -26.9248 -27.0955 -1076.09 GPRESSAVG: 2468500 595.286 -66.0052 3.7063 -43.5029 561.312 -12.9751 -26.5646 -26.4615 -1090.32 ENERGY: 2468500 6433.9849 12232.3076 4983.2123 252.6118 -113343.0004 1264.4154 1.7214 0.0000 35113.9807 -53060.7664 307.6469 -88174.7471 -52877.8998 308.6315 -12339.0014 -125.1439 457445.4981 28.5248 22.0930 SMD 2468600 -26.0398 -1.7076 -20.5531 0 -0 86.5104 PRESSURE: 2468600 -11149.4 -116.799 -26.4896 -116.799 -11733 -38.8083 -34.6853 -48.2192 -13122.5 GPRESSURE: 2468600 976.868 35.9201 -82.09 -57.3007 748.139 -46.8866 73.5353 -1.09757 -755.347 PRESSAVG: 2468600 580.055 -27.361 -65.0244 -27.361 529.174 3.72734 -79.1966 -5.15664 -1218.22 GPRESSAVG: 2468600 571.138 -23.1699 -67.349 -32.1454 526.87 2.20824 -78.7124 -9.40762 -1212.23 ENERGY: 2468600 6281.2530 12239.4479 5061.0063 254.6505 -113554.5469 1401.9711 1.9290 0.0000 35198.4128 -53115.8762 308.3866 -88314.2890 -52930.3362 308.4907 -12001.6067 323.2197 456252.2328 -36.3318 -38.0738 SMD 2468700 -25.7395 -1.66266 -20.0245 0 -0 49.7139 PRESSURE: 2468700 -11600.7 -222.082 -273.398 -222.082 -11748.9 -210.806 -280.273 -223.179 -13142.1 GPRESSURE: 2468700 507.268 8.78295 -33.6989 -169.717 579.648 -208.399 -135.466 -182.078 -928.388 PRESSAVG: 2468700 559.783 -57.9573 12.665 -57.9573 706.665 -72.4327 7.52176 -85.5225 -1211.97 GPRESSAVG: 2468700 570.389 -50.292 16.891 -52.1937 696.69 -75.8932 -1.6265 -90.8401 -1212.02 ENERGY: 2468700 6430.2829 12171.0282 4963.5398 258.2220 -113491.4973 1484.4980 2.1053 0.0000 35107.4209 -53074.4001 307.5894 -88181.8210 -52893.0967 308.8216 -12163.8934 52.8426 456623.0644 18.1600 18.3539 SMD 2468800 -26.4317 -1.20572 -19.3747 0 -0 4.4976 PRESSURE: 2468800 -11109.5 -83.7171 -298.18 -83.7171 -11532 67.4071 -296.806 52.4523 -13282.9 GPRESSURE: 2468800 910.557 47.4884 -187.482 54.3772 337.074 -76.3677 -284.813 -241.569 -1452.13 PRESSAVG: 2468800 574.215 -118.707 -97.0282 -118.707 585.97 36.1765 -97.9625 25.0866 -1189.23 GPRESSAVG: 2468800 568.522 -128.438 -101.421 -116.066 590.696 44.8804 -95.2999 21.8227 -1191.32 ENERGY: 2468800 6424.5603 12261.1843 5041.7632 247.6604 -113167.2956 1040.7621 2.6788 0.0000 35162.2271 -52986.4594 308.0696 -88148.6864 -52801.9227 309.1888 -11974.8035 -68.1657 456408.3095 -9.6831 -10.7014 SMD 2468900 -26.3261 -1.07197 -18.8989 0 0 -28.6293 PRESSURE: 2468900 -11248.6 68.2007 227.857 68.2007 -11424.8 79.9807 229.778 57.859 -12994.3 GPRESSURE: 2468900 652.115 125.786 67.8046 100.018 535.061 -35.5375 73.5837 -5.03112 -920.159 PRESSAVG: 2468900 697.774 50.1458 -65.3491 50.1458 446.616 18.9561 -66.8496 -0.00340275 -1145.75 GPRESSAVG: 2468900 698.093 53.251 -76.3667 51.7194 448.291 12.5383 -70.659 2.59876 -1144.86 ENERGY: 2468900 6260.3350 12195.9526 5031.4857 264.9943 -113406.5807 1327.3463 1.9324 0.0000 35260.6192 -53063.9153 308.9316 -88324.5345 -52878.0346 309.1545 -11889.2398 89.0059 456038.4543 -0.4541 0.5079 SMD 2469000 -26.7803 -1.37862 -18.5063 0 0 -55.9819 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2469000 -10955.7 -50.6891 -121.598 -50.6891 -11928.2 -343.994 -119.423 -363.628 -13335 GPRESSURE: 2469000 671.678 107.334 -157.663 -40.3749 197.959 -117.419 -479.701 -100.833 -1239.04 PRESSAVG: 2469000 748.251 16.0054 -33.3986 16.0054 360.081 49.9869 -28.6936 30.1845 -1206.55 GPRESSAVG: 2469000 757.999 21.5977 -27.4241 13.5776 357.608 46.0616 -21.3586 35.7844 -1201.41 TIMING: 2469000 CPU: 57439.5, 0.0233223/step Wall: 57439.5, 0.0233223/step, 22.8752 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2469000 6448.1866 12127.9560 4981.4569 245.7280 -113420.7789 1380.0641 1.6662 0.0000 35138.3385 -53097.3826 307.8603 -88235.7212 -52921.2554 309.2056 -12072.9574 -123.1357 456561.0928 -32.7380 -28.5996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2469000 WRITING COORDINATES TO DCD FILE AT STEP 2469000 WRITING COORDINATES TO RESTART FILE AT STEP 2469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2469000 FINISHED WRITING RESTART VELOCITIES SMD 2469100 -26.5924 -1.52258 -19.0087 0 0 -21.1407 PRESSURE: 2469100 -10237.5 -113.344 -135.67 -113.344 -11727.4 -52.5566 -129.888 -68.3268 -12789.3 GPRESSURE: 2469100 1369.67 -74.7665 -31.942 132.661 623.47 46.5911 -150.05 54.6345 -686.761 PRESSAVG: 2469100 753.351 23.7904 14.928 23.7904 307.368 7.93406 22.2941 -8.94585 -1061.11 GPRESSAVG: 2469100 746.493 23.4435 11.4799 13.9429 316.679 10.4697 23.6154 -11.394 -1071.17 ENERGY: 2469100 6443.2836 12054.2165 5020.0825 249.7257 -113545.3908 1483.0818 1.6014 0.0000 35253.9005 -53039.4989 308.8728 -88293.3993 -52861.3433 308.9250 -11584.7385 435.4583 456074.1539 -0.1294 -2.6661 SMD 2469200 -26.7133 -2.013 -19.2746 0 0 -2.73434 PRESSURE: 2469200 -11642.2 279.402 -93.9299 279.402 -11766.7 157.16 -86.1374 146.671 -14085.9 GPRESSURE: 2469200 442.89 85.703 -146.279 222.038 336.461 237.279 -177.868 363.541 -1615.89 PRESSAVG: 2469200 833.655 44.3149 123.695 44.3149 457.28 42.1358 130.109 30.9102 -1349.18 GPRESSAVG: 2469200 839.343 38.4568 129.326 44.6776 454.327 35.0093 126.625 24.0688 -1336.68 ENERGY: 2469200 6261.9962 12219.4031 4998.6166 248.3359 -113631.6179 1488.4612 1.1548 0.0000 35207.6538 -53205.9961 308.4676 -88413.6500 -53016.7219 308.7827 -12498.2909 -278.8451 457627.4999 -19.4163 -14.3360 SMD 2469300 -26.5382 -2.5898 -19.7483 0 -0 30.1082 PRESSURE: 2469300 -11233.7 -23.8096 161.872 -23.8096 -11448 67.6506 161.061 60.9654 -13031.3 GPRESSURE: 2469300 1184.53 99.3355 7.12221 -65.3656 851.438 29.5587 2.96884 35.9885 -738.866 PRESSAVG: 2469300 745.17 23.333 22.2532 23.333 494.461 -15.6906 26.0823 -24.0014 -1255.03 GPRESSAVG: 2469300 747.404 23.1099 18.7335 30.653 493.056 -5.776 20.5208 -13.9005 -1254.49 ENERGY: 2469300 6377.3750 12080.4022 5045.6740 227.0611 -113667.5522 1630.3007 2.0023 0.0000 35184.0979 -53120.6390 308.2612 -88304.7369 -52937.9799 307.9676 -11904.3294 432.3658 456058.6663 -5.1318 -4.6776 SMD 2469400 -26.6018 -2.6148 -20.0861 0 -0 53.5071 PRESSURE: 2469400 -11578.7 149.763 -154.018 149.763 -12025.6 26.0404 -155.803 9.45198 -13569.3 GPRESSURE: 2469400 400.528 79.3931 -78.8572 55.665 323.694 79.6993 -111.205 63.5831 -1615.62 PRESSAVG: 2469400 784.581 42.3594 132.933 42.3594 445.662 -33.0884 132.282 -43.9132 -1167.14 GPRESSAVG: 2469400 777.145 46.4139 125.872 32.0253 442.187 -32.7271 130.408 -35.6952 -1179.67 ENERGY: 2469400 6401.9761 12129.6396 5031.1838 285.2744 -113275.6031 1257.0976 2.6614 0.0000 35115.0046 -53052.7655 307.6558 -88167.7701 -52869.9324 308.6163 -12391.1944 -297.1329 456887.2590 21.0355 13.2213 SMD 2469500 -26.8777 -2.45943 -20.3974 0 -0 75.0683 PRESSURE: 2469500 -10678.2 275.525 346.656 275.525 -11770.2 34.1912 342.2 19.3338 -13011.7 GPRESSURE: 2469500 1268.38 116.722 330.298 255.066 438.017 78.1878 209.105 -34.6017 -846.203 PRESSAVG: 2469500 678.305 81.0641 27.35 81.0641 590.051 -109.266 21.3169 -125.07 -1277.25 GPRESSAVG: 2469500 670.182 79.5683 36.5241 84.5587 593.118 -103.061 28.1062 -122.423 -1265.37 ENERGY: 2469500 6248.9612 12241.2053 4988.2990 247.0960 -113609.1732 1412.1873 1.8521 0.0000 35406.0313 -53063.5410 310.2056 -88469.5723 -52865.0888 308.8461 -11820.0090 286.7326 456392.0105 -2.9641 -0.6902 SMD 2469600 -27.246 -2.52316 -20.0819 0 -0 53.0726 PRESSURE: 2469600 -11138.8 607.337 244.832 607.337 -11212.2 213.362 221.374 209.134 -13694.9 GPRESSURE: 2469600 936.384 322.808 -79.7661 291.207 830.065 147.358 46.2641 -39.9616 -1630.99 PRESSAVG: 2469600 680.284 174.435 109.824 174.435 523.078 40.4569 95.0388 33.0511 -1222.77 GPRESSAVG: 2469600 681.59 184.489 110.017 170.773 526.368 32.3627 93.7064 16.0267 -1225.33 ENERGY: 2469600 6330.9579 12206.8839 5025.1816 248.0095 -113531.8876 1228.7113 1.3479 0.0000 35468.0668 -53022.7287 310.7491 -88490.7955 -52826.2484 308.8714 -12015.3000 45.1546 456539.8811 -6.4706 -5.7893 SMD 2469700 -27.0544 -2.59686 -19.5647 0 -0 17.0731 PRESSURE: 2469700 -11384.9 456.544 205.536 456.544 -11915.1 -30.4251 187.368 -24.3342 -13970.3 GPRESSURE: 2469700 362.45 269.7 221.032 178.957 335.867 -57.4462 100.751 116.432 -1708.59 PRESSAVG: 2469700 815.372 179.92 131.117 179.92 570.819 1.0574 115.705 1.91553 -1318.01 GPRESSAVG: 2469700 824.25 173.077 127.92 183.04 562.72 -3.7851 119.307 11.6307 -1317.73 ENERGY: 2469700 6392.0864 12319.2176 5043.2817 261.0964 -113297.2481 1103.1850 1.0916 0.0000 35109.2156 -53068.0739 307.6051 -88177.2895 -52883.0439 309.0904 -12423.4285 -336.7586 456401.2192 22.7280 23.0812 SMD 2469800 -26.7144 -3.31475 -19.3048 0 0 -1.05693 PRESSURE: 2469800 -10821.6 106.183 -29.4618 106.183 -11415.4 -318.372 -27.8966 -317.495 -13568.8 GPRESSURE: 2469800 954.774 110.257 135.645 -74.2163 1015.89 -186.49 -76.0787 -124.473 -1177.57 PRESSAVG: 2469800 845.818 104.199 12.1241 104.199 390.293 -54.2059 4.36928 -50.1819 -1256.46 GPRESSAVG: 2469800 846.184 101.29 8.25177 107.19 392.287 -54.2594 -0.18494 -46.9741 -1255.24 ENERGY: 2469800 6443.1914 12204.4704 5081.5432 261.6300 -113388.5617 1248.7125 1.4390 0.0000 35099.5293 -53048.0459 307.5202 -88147.5752 -52855.3474 308.9586 -11935.2315 264.3650 455587.0956 -6.7840 -5.5905 SMD 2469900 -26.9432 -3.08233 -18.6618 0 0 -45.803 PRESSURE: 2469900 -10904.9 340.478 84.6587 340.478 -12053.8 88.1264 84.8139 79.7937 -13244.4 GPRESSURE: 2469900 937.839 175.946 135.373 238.148 202.157 134.66 -30.7525 164.893 -1035.52 PRESSAVG: 2469900 853.035 190.541 142.967 190.541 317.312 36.2515 147.017 31.0534 -1139.76 GPRESSAVG: 2469900 847.129 194.109 148.367 181.589 319.832 37.6612 153.392 20.0486 -1134.8 ENERGY: 2469900 6382.0489 12236.3400 5088.0037 263.2206 -113312.1104 1294.0580 1.4379 0.0000 35099.7984 -52947.2029 307.5226 -88047.0013 -52769.3395 308.1881 -12067.7091 34.8265 456468.2256 10.1941 10.7206 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2470000 -27.0142 -3.02436 -18.2666 0 0 -73.3297 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2470000 -11176.5 481.256 -20.4858 481.256 -12117 -178.19 -15.735 -191.859 -13589.2 GPRESSURE: 2470000 684.448 180.29 46.8044 65.7484 -77.2572 -46.3112 54.4724 -90.7553 -1565.44 PRESSAVG: 2470000 800.277 203.355 -10.0064 203.355 313.864 6.3794 -5.42571 -5.03447 -1258.58 GPRESSAVG: 2470000 805.853 200.168 -11.1464 207.541 308.614 4.58247 -4.13751 -3.57075 -1267.25 TIMING: 2470000 CPU: 57462.8, 0.0233815/step Wall: 57462.8, 0.0233815/step, 22.9269 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470000 6418.1135 12224.2448 5038.1047 258.1497 -113033.9028 941.3090 2.4218 0.0000 35213.5205 -52938.0389 308.5190 -88151.5594 -52755.4496 308.3551 -12294.2107 -319.4151 456637.2821 -48.1450 -50.9268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2470000 WRITING COORDINATES TO DCD FILE AT STEP 2470000 WRITING COORDINATES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART VELOCITIES SMD 2470100 -26.7645 -3.01138 -18.3719 0 0 -66.0825 PRESSURE: 2470100 -11102.1 55.7162 -38.2987 55.7162 -11297.8 175.445 -28.3341 169.951 -13761.3 GPRESSURE: 2470100 931.316 68.4932 8.81886 54.8158 675.254 -43.5784 31.3208 109.657 -1410.98 PRESSAVG: 2470100 917.028 164.68 -18.3739 164.68 486.44 -41.8147 -7.35385 -51.0694 -1321.02 GPRESSAVG: 2470100 919.226 151.956 -20.9305 174.812 488.53 -44.1711 -12.9923 -46.4971 -1320.77 ENERGY: 2470100 6516.3508 12155.8987 5032.8933 257.1723 -113369.4200 1415.9367 2.2421 0.0000 35139.0793 -52849.8468 307.8668 -87988.9261 -52666.5368 309.0538 -12053.7382 65.1951 455860.5528 27.4831 28.9939 SMD 2470200 -26.8746 -2.70791 -19.2436 0 0 -5.58943 PRESSURE: 2470200 -11065.7 124.266 8.128 124.266 -11990.6 88.0695 1.65245 88.037 -13535.2 GPRESSURE: 2470200 941.661 87.3449 -150.046 231.627 236.24 -116.05 111.921 -45.1881 -1137.93 PRESSAVG: 2470200 899.276 172.61 -0.120108 172.61 440.389 -47.8237 -0.477168 -44.7422 -1416.05 GPRESSAVG: 2470200 895.108 185.746 2.17342 173.077 443.379 -44.1214 2.17059 -50.8247 -1410.74 ENERGY: 2470200 6427.9311 12295.0130 5072.7554 263.0975 -113300.2339 1318.7253 2.0840 0.0000 35098.8995 -52821.7280 307.5147 -87920.6275 -52642.4885 309.0329 -12197.1575 13.3239 456480.5533 -25.4621 -24.0835 SMD 2470300 -27.3069 -2.64898 -19.6037 0 -0 19.3622 PRESSURE: 2470300 -10636.6 460.223 84.7297 460.223 -11861.1 135.1 92.7217 139.684 -13290.2 GPRESSURE: 2470300 1445.26 169.829 47.6013 191.681 370.138 -85.5702 -6.03139 -52.383 -1063.24 PRESSAVG: 2470300 889.337 183.92 13.9874 183.92 484.055 85.4911 12.5332 88.9907 -1290.65 GPRESSAVG: 2470300 883.777 191.062 18.4952 173.377 478.851 84.806 10.0217 96.9577 -1284.27 ENERGY: 2470300 6465.3826 12254.5545 5106.2246 260.8356 -113357.5753 1260.1831 1.1114 0.0000 35278.3956 -52730.8879 309.0874 -88009.2835 -52548.0899 309.5023 -11929.3158 250.7192 455973.1442 27.5805 26.1199 SMD 2470400 -26.9472 -2.52216 -20.2771 0 -0 66.0826 PRESSURE: 2470400 -11290.7 181.043 133.06 181.043 -11818.9 -27.2875 142.38 -23.2475 -13638.9 GPRESSURE: 2470400 818.724 139.241 -29.7354 73.3722 251.032 -129.751 107.101 -64.3098 -1349.9 PRESSAVG: 2470400 841.507 78.9331 45.1265 78.9331 452.567 -61.3517 52.6339 -56.7948 -1249.3 GPRESSAVG: 2470400 850.697 74.0231 36.5298 79.5243 460.854 -70.6796 56.7926 -56.0528 -1255.93 ENERGY: 2470400 6364.5996 12382.5333 4997.7521 252.7009 -113118.9337 995.5477 0.8983 0.0000 35262.3788 -52862.5231 308.9470 -88124.9019 -52681.3673 309.9706 -12249.4959 -93.3808 456955.9880 14.9260 18.5418 SMD 2470500 -26.6646 -2.60595 -20.4666 0 -0 79.1761 PRESSURE: 2470500 -11698.6 175.817 -109.431 175.817 -12271.5 -307.591 -103.567 -303.286 -13596.9 GPRESSURE: 2470500 629.806 138.195 -262.747 144.796 55.464 -82.1682 -320.464 -61.9774 -1367.64 PRESSAVG: 2470500 752.57 108.714 30.6613 108.714 473.815 -85.456 36.9463 -82.1937 -1237.9 GPRESSAVG: 2470500 761.534 110.866 29.0692 107.817 468.448 -77.3656 36.8976 -87.5743 -1243.11 ENERGY: 2470500 6496.7584 12248.2099 5002.1524 249.5919 -113249.3336 1183.2136 1.6514 0.0000 35163.0213 -52904.7348 308.0765 -88067.7561 -52717.8123 309.3159 -12522.3373 -227.4580 456528.8859 -3.8386 -4.3760 SMD 2470600 -26.7939 -2.76116 -20.6737 0 -0 93.5005 PRESSURE: 2470600 -11538.4 -152.386 -100.506 -152.386 -11828.5 -19.9063 -98.1304 -17.5546 -13200.8 GPRESSURE: 2470600 677.908 -178.23 43.9132 -57.7972 730.302 -64.4224 30.3884 -100.062 -1194.7 PRESSAVG: 2470600 750.699 118.866 79.0421 118.866 459.526 -70.9664 82.0478 -66.1548 -1176.91 GPRESSAVG: 2470600 738.024 129.434 80.0825 126.799 465.531 -60.0682 82.1469 -69.0194 -1174.03 ENERGY: 2470600 6469.3031 12214.3305 5008.6233 235.0680 -113154.2900 1059.1672 0.7993 0.0000 35185.3997 -52981.5990 308.2726 -88166.9986 -52799.2313 309.5328 -12189.2692 71.1706 455620.8588 11.1048 9.8405 SMD 2470700 -26.8353 -2.81518 -20.3217 0 -0 68.9724 PRESSURE: 2470700 -11167.2 727.974 -101.376 727.974 -11549.4 231.359 -109.232 235.025 -13206.6 GPRESSURE: 2470700 1235.14 470.03 -215.038 491.224 931.077 157.716 -70.8781 67.3259 -1148.85 PRESSAVG: 2470700 647.932 250.246 59.227 250.246 500.021 -8.92075 59.2024 -4.74877 -1205.06 GPRESSAVG: 2470700 654.226 233.128 60.8485 240.696 494.932 -19.3438 62.6564 1.37469 -1203.62 ENERGY: 2470700 6378.5690 12433.1148 5106.2703 260.3863 -113683.9845 1432.6719 0.8347 0.0000 35100.9282 -52971.2092 307.5325 -88072.1374 -52790.0877 309.9108 -11974.3824 339.1230 453679.2676 -19.0360 -18.1535 SMD 2470800 -26.5855 -2.86385 -19.7414 0 -0 28.5868 PRESSURE: 2470800 -11122.2 401.835 265.626 401.835 -11511.8 -27.1707 256.228 -17.2928 -12938.8 GPRESSURE: 2470800 1293.56 281.284 42.1035 399.62 1104.01 11.1493 10.6371 86.3355 -719.764 PRESSAVG: 2470800 777.248 175.028 32.4975 175.028 447.212 -81.095 24.5243 -71.8655 -1161.8 GPRESSAVG: 2470800 773.95 170.584 37.1456 176.589 438.435 -84.7915 19.667 -72.0327 -1158.27 ENERGY: 2470800 6442.8185 12290.4425 5086.2558 234.7038 -113465.0288 1181.7343 1.3945 0.0000 35264.1850 -52963.4945 308.9629 -88227.6795 -52781.7952 310.3349 -11857.6262 559.2677 454292.7375 20.8879 18.0393 SMD 2470900 -26.5776 -2.80155 -19.1361 0 0 -13.5444 PRESSURE: 2470900 -12330.3 28.3145 148.014 28.3145 -12383.5 -172.386 138.624 -176.871 -13424.6 GPRESSURE: 2470900 101.611 60.6856 -116.657 78.0548 -205.176 -136.813 72.9467 -112.768 -1515.78 PRESSAVG: 2470900 695.518 226.421 -7.40389 226.421 500.919 -7.75201 -16.0079 -9.56583 -1192.45 GPRESSAVG: 2470900 699.327 231.819 -16.7184 225.366 496.351 3.36184 -12.8378 -11.7413 -1195.97 ENERGY: 2470900 6431.2617 12371.5695 5077.0051 260.9689 -113044.3183 896.9329 1.4046 0.0000 35018.8380 -52986.3376 306.8133 -88005.1756 -52796.6414 309.6352 -12712.7908 -539.7828 455713.1485 1.3303 -0.0975 SMD 2471000 -26.7026 -2.78831 -18.9217 0 0 -28.5077 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2471000 -11612.8 69.1529 -347.521 69.1529 -11177.9 -148.139 -351 -157.862 -13295.6 GPRESSURE: 2471000 552.855 129.964 -166.302 -89.1975 678.078 -75.114 -339.524 -265.312 -1490.99 PRESSAVG: 2471000 637.136 99.1563 -75.3552 99.1563 570.527 -93.8192 -84.3477 -102.793 -1167.83 GPRESSAVG: 2471000 645.839 99.1134 -61.9741 100.388 570.348 -100.235 -86.8978 -101.507 -1170.62 TIMING: 2471000 CPU: 57486.1, 0.0232525/step Wall: 57486.1, 0.0232525/step, 22.7939 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2471000 6393.9951 12225.0001 5031.3868 237.5629 -113106.7486 961.3911 1.3485 0.0000 35342.0425 -52914.0217 309.6450 -88256.0642 -52729.2537 309.7022 -12028.7767 -86.6852 455720.5364 13.2776 15.1887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2471000 WRITING COORDINATES TO DCD FILE AT STEP 2471000 WRITING COORDINATES TO RESTART FILE AT STEP 2471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2471000 FINISHED WRITING RESTART VELOCITIES SMD 2471100 -26.4786 -2.33234 -18.6406 0 0 -48.1061 PRESSURE: 2471100 -11408.3 170.332 54.2722 170.332 -11538.9 -121.956 49.5951 -118.816 -13280.6 GPRESSURE: 2471100 699.931 238.332 -78.6835 206.966 744.686 -71.9021 -142.926 -172.733 -802.85 PRESSAVG: 2471100 777.825 162.965 -22.8946 162.965 519.643 -91.8084 -27.7127 -92.7199 -1266.76 GPRESSAVG: 2471100 773.749 160.763 -33.8309 174.145 523.461 -93.3024 -26.6058 -94.1877 -1262.35 ENERGY: 2471100 6530.2009 12331.2210 4971.6716 258.2536 -113392.6898 1236.0895 1.5839 0.0000 35127.9341 -52935.7351 307.7691 -88063.6692 -52754.0031 310.2355 -12075.9023 213.9223 455603.9823 10.2372 11.6203 SMD 2471200 -26.636 -2.0807 -18.6231 0 0 -49.3905 PRESSURE: 2471200 -12019.1 -112.546 -76.6422 -112.546 -12358.8 -200.482 -65.3089 -197.475 -14276.8 GPRESSURE: 2471200 253.885 102.755 -91.3303 -124.232 75.678 38.1567 -57.8285 -185.973 -1767.58 PRESSAVG: 2471200 719.189 93.5315 -20.9492 93.5315 487.801 -92.7312 -16.9758 -90.7017 -1266.58 GPRESSAVG: 2471200 723.646 93.4707 -15.9385 85.1379 498.087 -92.4187 -25.2021 -89.4005 -1271.15 ENERGY: 2471200 6477.1461 12388.6191 5052.9165 253.7966 -113722.5898 1291.7461 0.9799 0.0000 35382.1122 -52875.2734 309.9961 -88257.3855 -52686.6499 310.2895 -12884.9023 -479.3390 456089.9235 -19.8649 -16.4718 SMD 2471300 -27.0935 -1.89772 -18.5029 0 0 -57.8104 PRESSURE: 2471300 -11488.2 111.347 -306.439 111.347 -11605.7 -265.06 -284.894 -284.538 -13073.8 GPRESSURE: 2471300 608.453 64.5375 -222.188 108.537 339.236 -74.2206 -175.838 -173.446 -1321.08 PRESSAVG: 2471300 706.774 16.6142 -53.1074 16.6142 517.588 -74.1536 -42.3657 -84.2591 -1163.69 GPRESSAVG: 2471300 692.271 18.6756 -52.2913 14.248 518.934 -59.6117 -39.7418 -88.9986 -1161.67 ENERGY: 2471300 6418.1278 12395.7884 5042.2988 259.5666 -113405.7619 1302.7180 1.5837 0.0000 35179.2900 -52806.3886 308.2191 -87985.6786 -52624.0221 310.2711 -12055.9239 -124.4632 456264.6209 20.2242 16.5128 SMD 2471400 -26.8487 -1.98586 -18.822 0 0 -35.7122 PRESSURE: 2471400 -11515 1.99029 155.304 1.99029 -11574.2 -69.6073 162.872 -84.8803 -13322.8 GPRESSURE: 2471400 976.615 183.112 -3.83171 28.1444 528.507 43.9651 -99.5551 -65.9921 -1067.07 PRESSAVG: 2471400 680.285 80.9283 18.2028 80.9283 504.049 -103.931 28.9095 -122.627 -1151.79 GPRESSAVG: 2471400 697.252 68.9664 12.7757 78.6042 497.878 -116.034 30.6592 -110.222 -1149.12 ENERGY: 2471400 6416.6396 12308.9888 5032.0608 252.3317 -113731.3693 1479.4012 2.1736 0.0000 35442.4408 -52797.3328 310.5246 -88239.7735 -52608.2947 310.0707 -12137.3473 146.0183 455256.7112 10.8466 15.3349 SMD 2471500 -26.4328 -2.08651 -19.1853 0 0 -10.5425 PRESSURE: 2471500 -11497.7 231.101 210.776 231.101 -11679.8 -507.103 212.875 -516.509 -12943.4 GPRESSURE: 2471500 1011.06 175.334 26.9938 261.928 554.068 -405.689 14.7625 -150.15 -937.434 PRESSAVG: 2471500 660.955 74.3736 63.3753 74.3736 513.08 -30.0021 70.4588 -45.4692 -1173.71 GPRESSAVG: 2471500 654.81 73.2887 65.3656 86.9244 521.735 -32.0688 78.5478 -53.7736 -1172.35 ENERGY: 2471500 6470.0056 12299.9513 5044.6193 255.7024 -113358.2073 1277.2227 2.7413 0.0000 35165.7086 -52842.2560 308.1001 -88007.9647 -52661.7261 310.4762 -12040.2969 209.2306 455197.7307 0.1083 1.3985 SMD 2471600 -26.5409 -2.13983 -19.5626 0 -0 15.6047 PRESSURE: 2471600 -11487.7 140.41 290.204 140.41 -11093.7 -137.28 284.12 -148.149 -12855.4 GPRESSURE: 2471600 799.856 73.4061 103.039 32.8116 839.283 27.752 24.932 -3.45628 -727.987 PRESSAVG: 2471600 737.339 102.192 27.4058 102.192 558.713 3.9243 26.6704 -5.33568 -1339.72 GPRESSAVG: 2471600 726.407 115.007 32.5148 88.9435 550.766 5.64811 17.538 -1.03402 -1340.16 ENERGY: 2471600 6470.9023 12416.2673 5017.3726 273.2065 -113388.9911 1265.4421 2.0438 0.0000 35077.3402 -52866.4164 307.3258 -87943.7566 -52683.9307 309.2129 -11812.2745 303.7173 454708.4225 -14.5557 -20.9951 SMD 2471700 -26.9727 -2.32046 -19.6752 0 -0 23.3609 PRESSURE: 2471700 -11715.7 -128.391 108.953 -128.391 -12379.8 -32.1448 105.503 -43.438 -13696.3 GPRESSURE: 2471700 742.206 -188.836 -137.864 -23.88 298.621 -23.6597 92.2659 160.565 -1416.86 PRESSAVG: 2471700 659.222 11.7729 19.0309 11.7729 539.708 -43.5216 10.8289 -55.388 -1115.48 GPRESSAVG: 2471700 668.419 12.7236 20.3666 28.6791 543.859 -46.9319 22.2699 -66.7628 -1114.17 ENERGY: 2471700 6430.6303 12423.6886 5052.5293 247.9934 -113345.3924 1178.1362 1.9765 0.0000 35298.2016 -52712.2365 309.2609 -88010.4381 -52521.9870 309.8283 -12597.2594 -125.3430 456869.1756 27.8182 32.7013 SMD 2471800 -26.9001 -2.01169 -19.7276 0 -0 26.9296 PRESSURE: 2471800 -11325.9 -39.1765 52.7551 -39.1765 -12015.9 21.1593 43.3109 14.0119 -12951.5 GPRESSURE: 2471800 879.974 -40.9062 -10.5758 66.8044 314.661 30.569 139.708 241.348 -1138.94 PRESSAVG: 2471800 612.1 -18.1849 109.509 -18.1849 531.621 -10.5892 96.8855 -23.2058 -1145 GPRESSAVG: 2471800 618.568 -24.5156 108.722 -18.1923 524.099 -10.7291 86.7237 -11.7396 -1153.19 ENERGY: 2471800 6378.6346 12364.4758 5028.0546 232.2863 -113324.1887 1199.1886 1.4528 0.0000 35434.1669 -52685.9291 310.4521 -88120.0961 -52495.9204 310.4302 -12097.7602 18.5641 457300.5581 -0.4258 -3.5060 SMD 2471900 -27.0799 -2.48671 -19.4527 0 -0 7.75938 PRESSURE: 2471900 -11509.8 7.57861 441.013 7.57861 -11304.6 -295.029 436.018 -304.985 -12864.7 GPRESSURE: 2471900 632.65 143.508 356.848 50.8802 776.194 -95.7707 252.306 -129.495 -956.532 PRESSAVG: 2471900 588.167 -27.1564 105.296 -27.1564 544.165 -24.6562 102.838 -32.4489 -1169.9 GPRESSAVG: 2471900 578.463 -18.1156 99.7694 -41.4608 544.616 -26.4439 98.8779 -34.045 -1167.3 ENERGY: 2471900 6486.6877 12458.4023 4976.6633 251.9432 -113405.1544 1190.3217 1.8304 0.0000 35389.9432 -52649.3625 310.0647 -88039.3058 -52466.5852 310.7640 -11893.0118 150.7708 456683.5163 -12.5236 -14.7403 SMD 2472000 -27.3128 -2.56609 -19.3019 0 0 -2.78682 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2472000 -11217.6 -573.611 201.689 -573.611 -11927.3 -438.174 183.165 -452.754 -13135.2 GPRESSURE: 2472000 861.654 -255.002 139.899 -196.721 169.339 -249.862 283.928 -232.667 -1161.37 PRESSAVG: 2472000 744.381 -163.918 96.9515 -163.918 388.696 65.9831 86.4412 52.8494 -1120.31 GPRESSAVG: 2472000 738.004 -155.712 102.949 -162.8 399.95 68.306 83.9274 46.3675 -1130.28 TIMING: 2472000 CPU: 57509.4, 0.023327/step Wall: 57509.4, 0.023327/step, 22.8604 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2472000 6402.5245 12354.1150 5025.4249 254.8294 -113211.9593 1209.3072 1.9376 0.0000 35243.0563 -52720.7645 308.7777 -87963.8208 -52535.7223 310.4312 -12093.3502 -43.4577 457044.8018 4.2542 2.5599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2472000 WRITING COORDINATES TO DCD FILE AT STEP 2472000 WRITING COORDINATES TO RESTART FILE AT STEP 2472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2472000 FINISHED WRITING RESTART VELOCITIES SMD 2472100 -27.3922 -2.49869 -18.9385 0 0 -28.1015 PRESSURE: 2472100 -11730.8 -442.615 -33.6009 -442.615 -11430.2 -124.882 -34.2302 -153.582 -13231.6 GPRESSURE: 2472100 310.959 -127.62 -56.3995 -98.3325 309.692 -194.311 85.9711 -71.6118 -1390.79 PRESSAVG: 2472100 675.436 -168.866 34.1564 -168.866 514.859 -9.16683 28.7324 -33.4931 -1188.29 GPRESSAVG: 2472100 687.509 -168.674 40.7826 -162.526 502.172 -10.3228 37.9023 -29.8691 -1181.37 ENERGY: 2472100 6357.4367 12299.5933 5024.8693 262.0528 -113128.9172 1075.0729 2.5717 0.0000 35393.7297 -52713.5907 310.0978 -88107.3205 -52523.1481 310.4359 -12130.8733 -256.7134 456669.4849 0.6692 2.7712 SMD 2472200 -27.2162 -2.38807 -18.5183 0 0 -57.3668 PRESSURE: 2472200 -11238.9 -169.372 84.0699 -169.372 -11052.1 122.383 64.9804 106.741 -12301 GPRESSURE: 2472200 963.102 -134.817 35.9199 -68.1746 1084.47 145.417 55.8198 111.403 -495.461 PRESSAVG: 2472200 665.649 -139.995 22.1803 -139.995 480.415 -54.7866 4.52661 -76.761 -1050.09 GPRESSAVG: 2472200 661.204 -152.736 12.4659 -146.612 483.293 -49.3463 5.62193 -75.7557 -1045.4 ENERGY: 2472200 6338.1559 12342.7699 5076.8628 249.4705 -113509.3341 1383.8739 2.1456 0.0000 35344.0732 -52771.9823 309.6628 -88116.0555 -52587.4866 310.0447 -11530.6659 517.3714 457254.0022 31.9911 33.0310 LDB: ============= START OF LOAD BALANCING ============== 57558.5 LDB: ============== END OF LOAD BALANCING =============== 57558.5 SMD 2472300 -27.1283 -1.93676 -18.0157 0 0 -92.3563 PRESSURE: 2472300 -12392.2 147.35 -52.6231 147.35 -12377.9 50.3405 -78.7798 38.8542 -13463.7 GPRESSURE: 2472300 80.6476 136.019 84.7131 167.852 -230.636 95.597 -5.68732 77.6933 -1653.44 PRESSAVG: 2472300 645.054 -88.0889 -37.4138 -88.0889 273.503 17.9667 -60.5088 3.06819 -1046.1 GPRESSAVG: 2472300 649.727 -85.3924 -39.9812 -91.1986 277.985 21.5005 -59.5704 3.56963 -1044.26 ENERGY: 2472300 6458.6301 12298.3679 5066.1165 258.1348 -113271.2493 954.8246 2.9010 0.0000 35444.9039 -52787.3705 310.5462 -88232.2744 -52599.3492 309.4812 -12744.6093 -601.1414 457120.4315 -42.5153 -38.8493 LDB: ============= START OF LOAD BALANCING ============== 57560.9 LDB: TIME 57560.9 LOAD: AVG 1.53506 MAX 1.59155 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25127 LDB: TIME 57560.9 LOAD: AVG 1.53506 MAX 1.59155 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25127 LDB: ============== END OF LOAD BALANCING =============== 57560.9 SMD 2472400 -26.7573 -1.85547 -17.7918 0 0 -107.988 PRESSURE: 2472400 -11914.2 21.2966 65.3203 21.2966 -11640.1 -175.1 33.834 -176.592 -13634.8 GPRESSURE: 2472400 342.134 67.4438 150.249 47.8462 330.257 -33.2885 205.546 -156.645 -1484.54 PRESSAVG: 2472400 677.713 -21.6605 78.789 -21.6605 373.238 -27.249 50.275 -33.934 -1013.55 GPRESSAVG: 2472400 672.682 -18.7147 93.1524 -22.1592 378.273 -33.7762 46.2345 -26.2215 -1013.99 ENERGY: 2472400 6482.1599 12317.6355 5037.4477 241.7780 -113325.7097 1057.2593 3.5460 0.0000 35391.3276 -52794.5558 310.0768 -88185.8835 -52616.8954 310.2243 -12396.3586 -270.7170 457201.4880 12.4685 12.3218 SMD 2472500 -26.3307 -2.05817 -18.0563 0 0 -89.6745 PRESSURE: 2472500 -12227.6 -114.353 -78.7909 -114.353 -11641.2 -60.8032 -99.6067 -60.439 -13062.3 GPRESSURE: 2472500 244.259 -137.867 -108.798 -119.005 124.299 67.2379 29.9095 140.189 -971.868 PRESSAVG: 2472500 519.242 -40.1337 62.1299 -40.1337 413.857 -41.8558 36.7619 -40.5922 -933.448 GPRESSAVG: 2472500 520.412 -40.5673 59.9889 -38.3703 402.082 -45.2934 36.9645 -47.2798 -934.385 ENERGY: 2472500 6438.0035 12302.6275 5030.0557 248.4183 -112988.3951 863.5912 2.7673 0.0000 35315.0803 -52787.8513 309.4088 -88102.9316 -52597.3684 309.9848 -12310.3610 -201.1033 456757.0415 -0.1165 -3.9641 SMD 2472600 -26.2078 -2.11954 -18.6399 0 0 -49.1984 PRESSURE: 2472600 -11720.8 -148.391 -180.979 -148.391 -11100 -0.569427 -208.333 2.3857 -12394.5 GPRESSURE: 2472600 885.152 -294.872 -50.9206 -193.684 1041.14 29.5499 -101.741 29.6734 -444.162 PRESSAVG: 2472600 485.098 11.3656 27.6286 11.3656 459.784 97.9206 4.97054 99.9534 -1020.8 GPRESSAVG: 2472600 490.039 -6.35646 23.2643 23.4854 459.538 95.3255 5.47214 94.892 -1017.79 ENERGY: 2472600 6339.6200 12203.6138 5047.6866 243.1958 -113500.1790 1427.3169 2.6161 0.0000 35432.4277 -52803.7021 310.4369 -88236.1298 -52621.1274 310.8580 -11738.4312 494.0424 454917.7580 -25.3055 -22.7375 SMD 2472700 -26.3867 -2.22672 -19.2715 0 0 -5.38195 PRESSURE: 2472700 -11932.1 163.694 -15.4795 163.694 -11285.9 -194.682 -31.9233 -212.594 -12812.3 GPRESSURE: 2472700 326.515 -67.2936 -145.595 -106.861 353.926 -134.818 11.3617 -276.238 -1078.82 PRESSAVG: 2472700 590.713 55.6013 64.7183 55.6013 424.156 -103.011 41.1988 -112.154 -1025.07 GPRESSAVG: 2472700 587.083 59.2384 55.6673 40.0261 429.596 -95.3345 34.191 -104.339 -1028.03 ENERGY: 2472700 6408.0202 12366.0949 5052.8380 233.9005 -112984.3233 920.7596 2.6439 0.0000 35234.2625 -52765.8037 308.7007 -88000.0662 -52580.5758 309.8182 -12010.1152 -132.7919 455869.1503 -3.3994 -3.7851 SMD 2472800 -26.9701 -1.6785 -19.3256 0 0 -1.69185 PRESSURE: 2472800 -12002.6 253.717 0.385759 253.717 -11971.9 74.6705 -11.8541 62.5067 -13213.1 GPRESSURE: 2472800 291.747 77.1292 14.4665 240.663 273.598 56.622 22.9367 267.399 -1291.7 PRESSAVG: 2472800 663.202 -92.0517 -8.98022 -92.0517 394.135 17.9176 -21.7346 3.95241 -1132.55 GPRESSAVG: 2472800 654.003 -77.1791 -3.93875 -94.2346 404.943 25.9483 -15.4614 3.39591 -1133.06 ENERGY: 2472800 6403.2721 12269.1986 5035.8880 240.1831 -113284.6313 1012.0784 1.8822 0.0000 35470.8204 -52851.3085 310.7733 -88322.1290 -52665.7531 310.1133 -12395.8616 -242.1171 456063.7232 -25.0700 -24.7040 SMD 2472900 -26.9583 -1.5724 -19.693 0 -0 23.7642 PRESSURE: 2472900 -11774.4 -514.818 290.263 -514.818 -11751.9 72.1441 277.324 69.458 -12538.7 GPRESSURE: 2472900 608.127 -260.092 168.091 -192.764 596.783 84.4784 168.296 108.584 -706.032 PRESSAVG: 2472900 560.635 -16.8036 33.5563 -16.8036 529.628 -45.0567 21.6215 -52.4653 -1091.48 GPRESSAVG: 2472900 560.14 -25.4672 38.9527 -2.91304 527.262 -53.0555 14.1341 -59.0539 -1087.3 ENERGY: 2472900 6288.6291 12289.8504 5051.1810 236.7017 -113274.8658 1136.9314 1.6271 0.0000 35371.5028 -52898.4423 309.9031 -88269.9451 -52706.9723 310.1775 -12021.6522 166.2929 456287.4296 -0.4042 0.0325 SMD 2473000 -27.1939 -2.02726 -19.5252 0 -0 12.035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2473000 -11601.2 199.464 335.001 199.464 -12268.7 -232.385 314.297 -239.616 -13260.3 GPRESSURE: 2473000 493.438 -9.15565 225.177 93.7013 270.791 -53.9763 174.314 3.64612 -1278.56 PRESSAVG: 2473000 601.18 65.2221 107.81 65.2221 483.824 -69.2276 91.4203 -72.1256 -1092.19 GPRESSAVG: 2473000 607.705 75.5672 109.723 60.3942 472.45 -67.1214 95.0781 -64.9452 -1091.82 TIMING: 2473000 CPU: 57532.8, 0.0233779/step Wall: 57532.8, 0.0233779/step, 22.9038 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2473000 6318.7751 12388.7963 5081.8286 225.5948 -113341.9331 1070.8095 1.3879 0.0000 35451.1087 -52803.6321 310.6006 -88254.7408 -52623.5911 311.0149 -12376.7302 -171.4451 456219.3434 -2.3958 -3.8880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2473000 WRITING COORDINATES TO DCD FILE AT STEP 2473000 WRITING COORDINATES TO RESTART FILE AT STEP 2473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2473000 FINISHED WRITING RESTART VELOCITIES SMD 2473100 -27.112 -2.08167 -18.9967 0 0 -24.7555 PRESSURE: 2473100 -11559.9 355.316 395.176 355.316 -12151.7 -479.39 376.11 -488.063 -13025.6 GPRESSURE: 2473100 583.262 105.92 -18.9885 154.408 435.281 -236.298 -44.0234 -354.491 -930.944 PRESSAVG: 2473100 649.395 36.8541 33.5351 36.8541 343.49 21.6181 9.58284 16.3773 -987.63 GPRESSAVG: 2473100 647.247 26.3034 22.1067 36.2425 347.012 17.8411 11.586 8.48544 -987.278 ENERGY: 2473100 6367.2601 12351.1230 5053.6188 248.5845 -113013.0930 1028.4852 1.4882 0.0000 35087.5658 -52874.9674 307.4154 -87962.5332 -52684.2728 309.4945 -12245.7262 29.1996 455028.0156 1.7516 2.3272 SMD 2473200 -27.0757 -2.30679 -18.3687 0 0 -68.4576 PRESSURE: 2473200 -11709.5 -115.751 65.85 -115.751 -11954.4 -260.149 49.1032 -277.147 -13218.2 GPRESSURE: 2473200 721.63 -43.1476 -109.841 61.686 397.823 -138.626 -199.19 -241.919 -1140.39 PRESSAVG: 2473200 557.763 42.7926 68.49 42.7926 352.571 -77.0308 50.5953 -93.4713 -825.506 GPRESSAVG: 2473200 560.814 44.89 73.0488 41.4636 351.39 -74.5169 56.4855 -89.1663 -827.033 ENERGY: 2473200 6468.4167 12270.5326 5003.4410 252.4294 -113216.5499 950.2925 1.6451 0.0000 35430.5927 -52839.1998 310.4208 -88269.7925 -52648.5334 309.7955 -12294.0185 -6.9801 454673.0144 28.2761 28.3902 SMD 2473300 -26.8317 -2.08564 -18.2812 0 0 -74.6092 PRESSURE: 2473300 -11709.7 -115.203 549.931 -115.203 -11810.3 170.831 531.351 159.346 -13297.4 GPRESSURE: 2473300 480.87 -79.0952 402.837 -33.4653 160.605 45.2356 9.94331 -78.7392 -1158.76 PRESSAVG: 2473300 682.996 -62.474 102.522 -62.474 433.318 -4.12662 80.1617 -14.4746 -1135.95 GPRESSAVG: 2473300 677.055 -52.5285 108.266 -57.7796 429.688 -5.69297 70.3812 -19.8019 -1126.93 ENERGY: 2473300 6429.2525 12339.6329 5027.8209 278.6300 -113078.1234 931.2682 2.1439 0.0000 35245.3047 -52824.0703 308.7974 -88069.3750 -52639.3979 310.5516 -12272.4553 -172.4288 456046.1220 -6.5440 -6.7274 SMD 2473400 -26.9549 -1.59381 -18.3002 0 0 -73.3538 PRESSURE: 2473400 -11371.9 105.866 102.095 105.866 -11566.6 117.32 87.0403 110.273 -13245.4 GPRESSURE: 2473400 895.491 -55.0256 280.503 -27.239 538.052 55.9639 -10.4893 -59.1625 -902.873 PRESSAVG: 2473400 622.973 -32.4934 73.481 -32.4934 455.767 134.787 58.0345 127.689 -1176.8 GPRESSAVG: 2473400 617.22 -48.7471 72.5476 -32.3095 464.18 136.488 61.973 127.257 -1183.79 ENERGY: 2473400 6426.3058 12393.1600 4982.7951 265.6239 -113287.5182 1109.3087 1.8128 0.0000 35355.3277 -52753.1842 309.7614 -88108.5119 -52573.6075 309.9057 -12061.3071 176.8901 455929.0663 -32.6881 -34.1310 SMD 2473500 -26.7539 -1.39435 -18.6545 0 0 -48.8083 PRESSURE: 2473500 -11841.1 58.5982 139.999 58.5982 -11745.6 -247.004 136.499 -255.649 -13475 GPRESSURE: 2473500 367.38 69.9567 101.774 -154.18 345.644 -153.846 35.3176 -228.641 -1403.07 PRESSAVG: 2473500 729.771 37.1941 141.213 37.1941 356.051 -2.69031 145.42 -17.1805 -1023.36 GPRESSAVG: 2473500 734.703 34.9298 126.927 36.6024 352.691 -0.609791 152.032 -13.6503 -1020.18 ENERGY: 2473500 6334.7291 12296.1147 5017.4458 249.9602 -113203.0276 1016.3103 2.0416 0.0000 35469.6203 -52816.8056 310.7628 -88286.4259 -52625.4892 310.7902 -12353.9038 -230.0165 454661.7399 20.8214 22.4034 SMD 2473600 -26.6579 -1.76189 -18.7708 0 0 -40.795 PRESSURE: 2473600 -11299.3 -280.175 127.92 -280.175 -11813 -217.263 109.588 -230.394 -13239.6 GPRESSURE: 2473600 607.53 -396.144 210.456 -262.615 432.787 -98.3118 91.0348 -263.979 -1178.48 PRESSAVG: 2473600 683.336 59.2177 49.037 59.2177 428.393 26.2373 37.9822 14.3403 -1142.35 GPRESSAVG: 2473600 690.582 73.1281 61.2145 61.3889 428.194 25.2697 31.0164 11.304 -1147.76 ENERGY: 2473600 6331.5898 12345.6785 5041.1232 243.7972 -113197.9669 1122.2860 2.4415 0.0000 35264.7944 -52846.2563 308.9682 -88111.0507 -52658.3706 310.4159 -12117.3044 -46.0557 454299.9253 -10.2070 -9.6597 SMD 2473700 -26.8876 -2.17727 -18.756 0 0 -41.8955 PRESSURE: 2473700 -10987.4 -198.451 40.2059 -198.451 -12217.6 -394.594 22.8057 -406.736 -12513.8 GPRESSURE: 2473700 1104.04 -110.136 31.7652 -195.187 581.619 -184.979 118.237 -219 -653.91 PRESSAVG: 2473700 680.16 -20.1656 94.2808 -20.1656 367.4 -67.8033 78.3019 -80.0548 -1018.53 GPRESSAVG: 2473700 674.34 -24.4137 85.2594 -11.2323 375.463 -65.8267 71.2585 -77.2748 -1016.27 ENERGY: 2473700 6321.8996 12249.1304 5042.9032 241.3340 -113397.0923 1269.1058 2.2285 0.0000 35400.6365 -52869.8544 310.1584 -88270.4908 -52681.3214 310.0555 -11906.2762 343.9156 453830.5368 9.6774 11.1776 SMD 2473800 -27.1262 -1.86653 -18.6513 0 0 -49.237 PRESSURE: 2473800 -11412.4 161.178 185.352 161.178 -12546.8 -149.818 164.208 -160.541 -12878.7 GPRESSURE: 2473800 639.022 56.43 361.462 -5.65375 47.8367 -31.456 317.342 94.8937 -876.324 PRESSAVG: 2473800 629.232 -25.9077 179.666 -25.9077 460.888 -62.4391 166.854 -72.3827 -1085.1 GPRESSAVG: 2473800 642.703 -22.8322 194.446 -39.5914 456.748 -67.5313 157.118 -74.0593 -1090.38 ENERGY: 2473800 6372.5248 12327.2435 5005.3913 250.3339 -113229.9219 996.0969 2.2071 0.0000 35364.6792 -52911.4452 309.8433 -88276.1244 -52721.9331 309.6911 -12279.2835 -63.1549 454894.0837 1.6740 3.0228 SMD 2473900 -27.0158 -1.39328 -18.6314 0 0 -50.69 PRESSURE: 2473900 -11881.6 43.3588 354.937 43.3588 -12023.6 -381.613 330.411 -390.736 -12942.2 GPRESSURE: 2473900 561.3 129.088 304.164 87.2442 491.289 -163.647 323.18 -32.9742 -1090.49 PRESSAVG: 2473900 671.235 53.2906 215.743 53.2906 442.203 -25.9945 195.432 -36.906 -1198.55 GPRESSAVG: 2473900 667.244 52.2102 208.981 57.8613 432.346 -24.7333 212.421 -32.3471 -1187.77 ENERGY: 2473900 6468.7658 12303.2085 4979.6329 251.1792 -113153.7054 1040.1626 2.1779 0.0000 35255.5954 -52852.9832 308.8876 -88108.5786 -52671.9423 309.8332 -12282.4638 -12.6347 455422.2783 -28.3707 -29.3916 SMD 2474000 -26.8018 -1.53443 -19.058 0 0 -21.1181 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2474000 -11702.9 42.4651 209.477 42.4651 -12207.5 20.1299 191.613 16.7726 -13291.2 GPRESSURE: 2474000 498.974 185.39 209.647 -18.3723 420.812 46.3757 155.7 74.662 -1131.04 PRESSAVG: 2474000 659.087 81.4459 133.003 81.4459 393.861 -138.929 108.199 -142.578 -958.407 GPRESSAVG: 2474000 654.174 66.6415 139.168 82.7161 398.124 -136.727 111.179 -136.87 -960.044 TIMING: 2474000 CPU: 57556, 0.0231801/step Wall: 57556, 0.0231801/step, 22.7036 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2474000 6435.4415 12367.5746 4990.1728 238.1913 -113037.0772 953.7341 1.9793 0.0000 35236.9768 -52813.0069 308.7245 -88049.9837 -52625.2444 310.0808 -12400.5514 -70.4182 456076.6533 31.5136 30.7515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2474000 WRITING COORDINATES TO DCD FILE AT STEP 2474000 WRITING COORDINATES TO RESTART FILE AT STEP 2474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2474000 FINISHED WRITING RESTART VELOCITIES SMD 2474100 -26.8147 -2.04223 -19.0965 0 0 -18.5134 PRESSURE: 2474100 -11652.7 -108.951 218.605 -108.951 -12236.1 -247.441 207.179 -255.108 -13387.5 GPRESSURE: 2474100 559.657 -107.588 219.592 44.6931 224.176 -174.513 195.756 -80.0643 -1194.48 PRESSAVG: 2474100 608.079 81.7759 126.848 81.7759 473.994 -66.8511 113.978 -72.4031 -1102.29 GPRESSAVG: 2474100 613.633 86.7763 120.599 79.6034 470.104 -65.9098 105.129 -71.9879 -1104.34 ENERGY: 2474100 6334.8739 12446.1554 5035.2887 244.0413 -113341.7961 1053.6814 3.6704 0.0000 35399.8534 -52824.2315 310.1515 -88224.0849 -52640.0617 309.7600 -12425.4336 -136.8835 455051.4554 -6.7407 -6.8683 SMD 2474200 -26.9263 -1.74981 -18.9468 0 0 -28.985 PRESSURE: 2474200 -11492.9 -469.807 -96.1967 -469.807 -11383 -315.257 -87.3299 -324.298 -13186.4 GPRESSURE: 2474200 688.079 -288.219 -162.456 -443.86 752.987 -129.768 -131.093 -72.0119 -1232.98 PRESSAVG: 2474200 729.268 -35.7818 112.846 -35.7818 333.976 -20.749 115.348 -27.9262 -1132.68 GPRESSAVG: 2474200 722.891 -24.3606 113.448 -44.8363 344.243 -19.3493 121.933 -32.8349 -1133.56 ENERGY: 2474200 6310.5514 12197.5906 4991.9191 239.0161 -113443.0029 1257.4696 3.2009 0.0000 35509.3112 -52933.9440 311.1105 -88443.2551 -52746.7783 310.2268 -12020.7746 69.3617 455545.9629 -23.1447 -22.1430 SMD 2474300 -26.9073 -1.25666 -19.0424 0 0 -22.4151 PRESSURE: 2474300 -11805.9 -78.4596 -26.9246 -78.4596 -11518.8 -94.0073 -14.3463 -96.5606 -13049.3 GPRESSURE: 2474300 517.757 -37.0927 31.2699 -37.5651 728.151 -67.7657 -8.12708 67.8421 -989.917 PRESSAVG: 2474300 678.087 -94.0697 -6.89361 -94.0697 465.459 32.2858 1.07731 29.102 -1161.94 GPRESSAVG: 2474300 679.355 -98.1866 -2.63886 -83.6813 462.968 40.6357 -1.1077 31.9477 -1163.62 ENERGY: 2474300 6381.0244 12257.3600 5039.6120 240.1048 -113541.1514 1380.1784 2.4414 0.0000 35331.0270 -52909.4033 309.5485 -88240.4302 -52717.3331 310.1656 -12124.6801 85.3303 455299.1384 -6.1303 -7.0999 SMD 2474400 -26.871 -0.929459 -19.0757 0 0 -20.167 PRESSURE: 2474400 -12108.9 211.164 -154.916 211.164 -11723.1 -11.0436 -145.101 -23.8838 -13518 GPRESSURE: 2474400 203.466 349.43 -54.8223 142.379 471.923 261.553 -190.307 62.5779 -1260.13 PRESSAVG: 2474400 662.398 -32.276 83.5483 -32.276 511.615 37.8286 99.6246 30.3108 -1153.08 GPRESSAVG: 2474400 664.154 -33.3394 86.9032 -33.6947 506.555 30.6641 98.8774 15.3322 -1143.56 ENERGY: 2474400 6322.1144 12112.4165 5008.8288 235.8675 -113072.0748 1051.3660 2.4469 0.0000 35510.3561 -52828.6787 311.1197 -88339.0348 -52634.6602 310.3894 -12449.9917 -194.9129 456358.8095 6.9761 9.0492 SMD 2474500 -26.9004 -1.25936 -18.8895 0 0 -33.1753 PRESSURE: 2474500 -11755.4 -91.4763 -177.283 -91.4763 -11731.8 -60.7254 -177.075 -64.6914 -12888.7 GPRESSURE: 2474500 734.908 12.8571 -218.768 -17.4761 435.46 -57.01 -73.3451 210.322 -708.279 PRESSAVG: 2474500 677.547 -2.29555 -46.6217 -2.29555 404.703 -70.4871 -45.6116 -79.6024 -1142.36 GPRESSAVG: 2474500 679.517 -5.2968 -58.1048 -6.87669 398.348 -82.242 -40.3548 -71.9703 -1143.4 ENERGY: 2474500 6332.3784 12476.3778 4986.5092 256.4746 -113441.0915 1243.0420 1.5413 0.0000 35437.0117 -52707.7566 310.4771 -88144.7683 -52521.8192 309.8793 -12125.2735 154.0296 455551.4213 -20.0370 -21.8468 SMD 2474600 -26.6846 -1.45648 -18.827 0 0 -37.5866 PRESSURE: 2474600 -12004.4 281.793 229.381 281.793 -12189.7 -279.536 236.786 -280.465 -12993.8 GPRESSURE: 2474600 350.445 151.307 229.423 125.855 277.982 -33.2018 215.676 -2.73265 -863.086 PRESSAVG: 2474600 693.55 40.5383 73.2558 40.5383 367.218 -44.2538 73.5034 -47.0185 -991.657 GPRESSAVG: 2474600 699.263 46.8142 76.6021 45.3906 374.918 -30.4051 74.1158 -43.7744 -1007.59 ENERGY: 2474600 6380.7057 12406.0733 5011.8155 251.9419 -113130.1452 1068.5044 1.4775 0.0000 35197.9215 -52811.7054 308.3823 -88009.6269 -52626.8541 310.0220 -12395.9670 -78.2199 456667.6700 23.0371 22.1958 SMD 2474700 -26.4911 -1.54809 -19.0928 0 0 -19.1888 PRESSURE: 2474700 -11415.8 289.288 2.81619 289.288 -11796.4 -192.67 2.91244 -196.477 -12885.7 GPRESSURE: 2474700 862.246 18.5641 141.254 109.561 640.76 -207.214 -21.7102 -135.992 -1037.13 PRESSAVG: 2474700 599.501 42.2746 81.1242 42.2746 327.451 -89.7433 83.1025 -89.9266 -1026.75 GPRESSAVG: 2474700 589.954 29.5898 82.3993 33.4565 331.117 -92.8948 77.2376 -92.1014 -1022.3 ENERGY: 2474700 6397.6726 12333.2512 4974.9732 250.1279 -113422.5405 1241.2936 0.9085 0.0000 35431.1587 -52793.1548 310.4258 -88224.3135 -52608.0886 310.2163 -12032.6307 155.2913 455990.0275 -33.2665 -33.7447 SMD 2474800 -26.4053 -1.44342 -19.5933 0 -0 15.5148 PRESSURE: 2474800 -11561.2 542.53 138.523 542.53 -11330.1 78.7881 128.629 83.6287 -13338.1 GPRESSURE: 2474800 414.999 384.43 27.725 279.925 697.936 -15.6772 180.014 29.5772 -1198.99 PRESSAVG: 2474800 641.731 37.2494 39.8304 37.2494 520.634 -17.3723 37.6356 -15.8968 -1060.81 GPRESSAVG: 2474800 635.902 44.9331 36.5788 32.9593 514.751 -20.3076 31.9518 -21.974 -1063.73 ENERGY: 2474800 6437.8902 12374.2702 4976.4969 248.8675 -113028.4368 983.8485 1.4370 0.0000 35217.0000 -52788.6265 308.5495 -88005.6265 -52600.8116 310.0492 -12076.4773 -28.6833 455709.9736 33.8523 28.9746 SMD 2474900 -26.4377 -1.19025 -19.9212 0 -0 38.2276 PRESSURE: 2474900 -12068.5 288.651 -102.237 288.651 -12097.3 -0.0781313 -124.039 3.49538 -13606.1 GPRESSURE: 2474900 144.383 48.9265 -39.9087 110.356 124.288 93.5127 -249.411 147.77 -1238.94 PRESSAVG: 2474900 652.627 80.9815 19.2323 80.9815 492.197 -44.2904 1.41163 -41.106 -1180.95 GPRESSAVG: 2474900 654.238 86.3894 24.8423 88.934 486.909 -40.3202 7.51741 -34.1127 -1170.6 ENERGY: 2474900 6470.0995 12312.9695 4961.6510 259.3591 -113104.8876 951.8048 2.9105 0.0000 35384.2818 -52761.8113 310.0151 -88146.0931 -52581.0459 310.5111 -12590.6349 -323.4230 455589.2536 -12.0410 -9.8179 SMD 2475000 -26.8001 -0.797653 -20.0036 0 -0 43.886 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2475000 -11113.4 -169.176 426.45 -169.176 -11613.6 212.367 424.261 195.86 -13448.7 GPRESSURE: 2475000 612.195 -184.009 156.399 -52.1721 310.231 237.686 96.4488 108.732 -1376.24 PRESSAVG: 2475000 675.527 22.2973 155.515 22.2973 518.753 -100.365 139.724 -107.809 -1197.98 GPRESSAVG: 2475000 679.811 18.9052 152.971 23.8915 524.219 -98.8975 137.451 -109.958 -1200.67 TIMING: 2475000 CPU: 57579.3, 0.0232948/step Wall: 57579.3, 0.0232948/step, 22.8095 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2475000 6521.8259 12375.7102 4932.3207 260.0205 -112909.7704 955.1472 1.8937 0.0000 35169.2481 -52693.6041 308.1311 -87862.8522 -52510.5642 310.5228 -12058.5664 -151.2727 456701.7616 -1.2328 1.1196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2475000 WRITING COORDINATES TO DCD FILE AT STEP 2475000 WRITING COORDINATES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART VELOCITIES SMD 2475100 -26.6782 -0.595989 -20.0074 0 -0 44.0809 PRESSURE: 2475100 -11530.9 269.195 63.2475 269.195 -12104.1 -139.256 64.5254 -157.778 -13168.2 GPRESSURE: 2475100 370.71 281.252 127.653 146.6 142.855 -222.915 125.707 -172.817 -1085.41 PRESSAVG: 2475100 695.635 138.904 58.4699 138.904 387.756 -33.4436 65.641 -49.965 -1160.93 GPRESSAVG: 2475100 693.427 136.768 59.6562 142.278 381.793 -38.4483 68.9314 -41.5002 -1154.98 ENERGY: 2475100 6447.9016 12402.6538 4975.3378 265.4726 -113106.2025 1008.2976 1.9579 0.0000 35390.4651 -52614.1161 310.0692 -88004.5812 -52432.9486 310.1480 -12267.7364 -190.6139 457055.2737 -25.8456 -26.5849 SMD 2475200 -26.6835 -0.915144 -19.899 0 -0 36.4745 PRESSURE: 2475200 -11563.5 -115.035 220.187 -115.035 -11964.2 -200.744 199.481 -204.683 -13441.1 GPRESSURE: 2475200 623.865 -166.169 31.4842 -53.749 306.699 -110.452 86.6588 -161.697 -1124.78 PRESSAVG: 2475200 704.468 74.4983 141.536 74.4983 409.62 -152.825 137.685 -170.526 -1072.56 GPRESSAVG: 2475200 707.427 82.6986 147 61.3258 418.42 -153.57 137.934 -172.674 -1076.81 ENERGY: 2475200 6378.7493 12382.3191 5027.5551 255.5213 -113228.5535 1103.1119 2.3956 0.0000 35453.2463 -52625.6549 310.6193 -88078.9012 -52439.6429 311.3709 -12322.9534 -64.7402 455426.8386 13.8412 16.3465 SMD 2475300 -26.8883 -0.901771 -19.5157 0 -0 9.77768 PRESSURE: 2475300 -11687.1 -199.938 236.952 -199.938 -12081.1 -226.63 245.353 -243.861 -13421.3 GPRESSURE: 2475300 459.021 -80.7136 145.255 -143.309 24.3039 -136.896 211.637 -102.028 -1455.31 PRESSAVG: 2475300 704.463 58.9687 151.337 58.9687 483.739 -141.21 137.465 -152.127 -1148.66 GPRESSAVG: 2475300 711.838 54.0085 146.002 68.0491 489.041 -140.64 131.808 -156.324 -1145.72 ENERGY: 2475300 6437.3908 12287.8320 5018.4864 230.3187 -112918.8627 882.8430 3.3062 0.0000 35538.9425 -52519.7430 311.3701 -88058.6855 -52333.8747 311.0043 -12396.5003 -323.9937 455536.2898 13.1795 18.3867 SMD 2475400 -26.9469 -1.165 -19.3753 0 0 -0.0490098 PRESSURE: 2475400 -11011.6 178.25 149.28 178.25 -12227 -149.179 140.804 -162.043 -12552.3 GPRESSURE: 2475400 1397.43 313.458 43.2186 360.588 653.442 -16.59 41.6412 22.7711 -405.397 PRESSAVG: 2475400 505.177 114.447 163.101 114.447 454.585 -13.4327 164.01 -23.6243 -948.678 GPRESSAVG: 2475400 505.02 108.553 148.843 119.14 457.669 -13.6658 166.967 -18.8113 -955.65 ENERGY: 2475400 6519.0762 12436.0630 5044.5180 248.9906 -113457.0765 1365.8462 3.2111 0.0000 35303.1723 -52536.1991 309.3044 -87839.3714 -52364.8239 311.1356 -11930.2694 548.4926 455239.8263 3.6946 2.3463 SMD 2475500 -26.7474 -1.32818 -19.4562 0 -0 5.50488 PRESSURE: 2475500 -12375 -413.335 644.667 -413.335 -11985.5 -39.036 640.098 -43.5354 -13276.7 GPRESSURE: 2475500 458.035 -254.263 224.579 -257.514 636.488 -67.4456 171.863 -6.20484 -1058.06 PRESSAVG: 2475500 482.623 120.315 138.251 120.315 437.434 78.9823 138.1 68.7907 -935.74 GPRESSAVG: 2475500 479.828 128.382 153.614 112.593 426.122 79.5065 140.876 66.9642 -936.813 ENERGY: 2475500 6457.3292 12313.1130 5013.9818 270.7687 -113271.4017 1191.0145 1.7678 0.0000 35413.4029 -52610.0238 310.2702 -88023.4267 -52420.4671 310.9936 -12545.7347 12.1538 455972.2034 -5.2277 -10.2875 SMD 2475600 -26.8615 -1.29138 -19.5696 0 -0 13.3151 PRESSURE: 2475600 -11867.7 -18.0698 590.45 -18.0698 -11673.9 -146.302 578.499 -139.757 -12832.4 GPRESSURE: 2475600 612.856 -70.1674 295.266 -35.0736 674.608 -250.648 241.506 -86.8716 -704.691 PRESSAVG: 2475600 571.151 59.3119 190.085 59.3119 376.818 82.7544 182.191 80.9961 -878.604 GPRESSAVG: 2475600 575.531 48.1925 184.444 61.6451 371.037 84.7948 181.102 85.4032 -873.472 ENERGY: 2475600 6382.2451 12301.8130 5115.2679 246.9277 -113297.2764 1129.2155 1.3149 0.0000 35459.9003 -52660.5920 310.6776 -88120.4922 -52467.2850 310.3446 -12124.6949 194.2575 455986.1366 23.1216 24.3652 SMD 2475700 -26.9607 -1.26501 -19.4834 0 -0 7.2555 PRESSURE: 2475700 -11714.1 14.5333 238.425 14.5333 -11893.3 43.0482 229.887 55.017 -12981.9 GPRESSURE: 2475700 624.605 250.224 159.906 171.198 259.849 41.6432 59.097 223.621 -952.911 PRESSAVG: 2475700 594.345 71.2161 138.414 71.2161 461.172 59.1082 127.762 69.5502 -946.465 GPRESSAVG: 2475700 576.296 79.8407 142.386 62.212 458.33 58.7562 138.48 57.4328 -938.221 ENERGY: 2475700 6379.3983 12421.7178 4969.8417 247.0661 -113069.8398 1076.4836 1.3381 0.0000 35304.8837 -52669.1105 309.3194 -87973.9942 -52484.0997 310.5874 -12196.4165 -22.8191 456023.9863 36.3507 32.1349 SMD 2475800 -27.0109 -1.47042 -20.0977 0 -0 49.8676 PRESSURE: 2475800 -12096.8 19.0013 31.6542 19.0013 -11497.7 -57.9964 14.4369 -41.0867 -12733.7 GPRESSURE: 2475800 420.406 -27.8515 7.69408 -73.4039 697.849 65.6822 -22.5606 -80.5794 -754.322 PRESSAVG: 2475800 465.513 -91.7571 162.897 -91.7571 499.032 -27.2952 149.407 -13.054 -1002.64 GPRESSAVG: 2475800 471.315 -88.2793 160.088 -81.5912 504.561 -22.2437 145.831 -2.12604 -1008.24 ENERGY: 2475800 6510.2474 12299.9607 5007.8226 262.3797 -113439.0383 1245.6970 1.0911 0.0000 35543.7076 -52568.1322 311.4119 -88111.8397 -52382.1021 310.8572 -12109.4004 121.3111 455756.6813 -12.6975 -10.7882 SMD 2475900 -26.7304 -1.51235 -20.33 0 -0 65.9323 PRESSURE: 2475900 -11333.2 308.198 168.223 308.198 -11829.4 -41.973 151.802 -25.5569 -12794.9 GPRESSURE: 2475900 837.324 31.9274 243.275 40.0857 437.992 -201.418 163.052 -111.349 -888.005 PRESSAVG: 2475900 489.793 -15.1479 55.8096 -15.1479 464.357 -11.3944 36.338 5.07673 -994.753 GPRESSAVG: 2475900 490.126 -16.7578 54.1419 -21.198 467.454 -11.0698 38.5715 0.392526 -993.432 ENERGY: 2475900 6407.2751 12312.3491 5026.4710 279.6046 -113298.5249 1309.0879 1.2395 0.0000 35269.8687 -52692.6290 309.0127 -87962.4977 -52500.0409 310.8590 -11985.8275 129.1038 456629.8319 -13.5342 -11.9505 SMD 2476000 -26.5002 -1.07834 -20.3406 0 -0 66.6047 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2476000 -11874.5 4.61631 -598.243 4.61631 -12074.1 384.826 -605.783 400.828 -13395.6 GPRESSURE: 2476000 58.0692 -59.5928 -321.547 -119.78 66.3123 190.544 -373.077 126.777 -1211.6 PRESSAVG: 2476000 575.58 24.7943 22.5575 24.7943 353.649 55.3544 10.9761 70.4426 -956.96 GPRESSAVG: 2476000 578.96 19.2887 30.9859 28.6131 356.175 45.0201 0.970228 61.0411 -961.831 TIMING: 2476000 CPU: 57602.6, 0.0233113/step Wall: 57602.6, 0.0233113/step, 22.8192 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2476000 6352.6537 12440.2051 5006.5424 255.9658 -113070.2005 1063.0613 1.1194 0.0000 35199.0482 -52751.6046 308.3922 -87950.6528 -52566.8857 310.5656 -12448.0735 -362.4070 457096.8010 -9.2436 -8.8988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2476000 WRITING COORDINATES TO DCD FILE AT STEP 2476000 WRITING COORDINATES TO RESTART FILE AT STEP 2476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2476000 FINISHED WRITING RESTART VELOCITIES SMD 2476100 -26.4908 -0.993756 -20.4967 0 -0 77.3773 PRESSURE: 2476100 -11193.2 -228.967 -607.177 -228.967 -11597.2 -39.8538 -617.016 -32.2696 -13358.7 GPRESSURE: 2476100 817.694 59.4323 -394.801 70.9492 649.475 12.3766 -279.281 -40.8688 -1107.69 PRESSAVG: 2476100 661.824 7.16921 44.1881 7.16921 452.832 47.8357 35.6341 58.468 -1043.04 GPRESSAVG: 2476100 665.043 14.0475 40.6248 12.4078 453.431 56.0654 43.1625 73.8722 -1038.36 ENERGY: 2476100 6365.8300 12345.2251 4986.5639 244.8161 -113289.4974 1122.2788 0.4993 0.0000 35620.2694 -52604.0148 312.0826 -88224.2842 -52417.4668 311.0165 -12049.6814 119.8253 456244.8908 23.8709 26.7038 SMD 2476200 -26.6129 -0.560239 -20.6818 0 -0 90.168 PRESSURE: 2476200 -11851.4 44.1011 -319.812 44.1011 -12176.3 364.447 -339.44 365.684 -13719.8 GPRESSURE: 2476200 241.434 189.168 -6.98076 -12.2895 151.039 301.038 42.8861 360.94 -1503.35 PRESSAVG: 2476200 632.827 -52.0363 78.8452 -52.0363 442.388 161.935 64.253 166.615 -1088.87 GPRESSAVG: 2476200 636.745 -54.5748 82.9803 -53.2038 441.035 157.333 51.825 161.453 -1093.89 ENERGY: 2476200 6320.4894 12472.4904 5002.0606 239.9324 -113196.9432 1105.7398 1.1131 0.0000 35501.4691 -52553.6483 311.0418 -88055.1175 -52365.0631 311.4901 -12582.4968 -370.2910 456977.5203 -4.5533 -5.3713 LDB: ============= START OF LOAD BALANCING ============== 57651.7 LDB: ============== END OF LOAD BALANCING =============== 57651.7 SMD 2476300 -26.7456 -0.557012 -20.9598 0 -0 109.416 PRESSURE: 2476300 -11461.7 45.2134 -240.554 45.2134 -12177.7 132.433 -241.844 129.299 -13581.4 GPRESSURE: 2476300 948.863 88.0328 -31.3923 63.5485 505.747 -110.266 -39.9366 -156.315 -1216.68 PRESSAVG: 2476300 548.328 9.1718 91.0289 9.1718 467.144 82.5584 77.9689 87.2958 -1070.06 GPRESSAVG: 2476300 546.688 18.3718 81.4448 -0.157884 466.477 72.9746 89.8023 83.277 -1075.75 ENERGY: 2476300 6427.1437 12276.2216 4992.4128 257.1066 -113053.0085 1166.3675 0.9919 0.0000 35414.7534 -52518.0109 310.2820 -87932.7643 -52329.4886 311.1720 -12406.9349 79.3114 456813.8363 -18.1945 -20.8622 LDB: ============= START OF LOAD BALANCING ============== 57654 LDB: TIME 57654 LOAD: AVG 1.53967 MAX 1.58344 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25767 LDB: TIME 57654 LOAD: AVG 1.53967 MAX 1.58344 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25767 LDB: ============== END OF LOAD BALANCING =============== 57654 SMD 2476400 -26.9753 -0.849703 -21.0071 0 -0 112.636 PRESSURE: 2476400 -11602.3 -48.8383 -88.7151 -48.8383 -11829.8 413.085 -84.5393 404.863 -13192.6 GPRESSURE: 2476400 1049.24 83.1599 -68.5462 -32.4657 388.877 209.558 -138.774 248.38 -948.3 PRESSAVG: 2476400 754.381 -26.08 -39.953 -26.08 440.581 84.3725 -47.1731 79.9427 -1103.73 GPRESSAVG: 2476400 753.863 -35.8757 -33.8487 -31.8748 442.067 95.8653 -54.356 79.3828 -1099.49 ENERGY: 2476400 6506.1952 12358.7642 5008.4156 259.3285 -113409.0956 1296.3495 0.6302 0.0000 35438.3386 -52541.0738 310.4887 -87979.4123 -52359.8778 310.9426 -12208.2333 163.2738 456690.8543 30.4116 32.1461 SMD 2476500 -26.7292 -1.07017 -20.4871 0 -0 76.4341 PRESSURE: 2476500 -11660.8 -346.401 2.30356 -346.401 -11782.7 354.569 -12.3447 359.425 -13882.5 GPRESSURE: 2476500 403.649 54.0004 -86.9982 -97.6597 91.2783 207.152 -71.0071 282.34 -1950.08 PRESSAVG: 2476500 747.303 -45.267 -33.4906 -45.267 295.1 154.393 -50.3991 157.696 -1029.35 GPRESSAVG: 2476500 738.372 -37.0879 -39.6533 -27.0091 290.336 152.418 -39.5937 157.949 -1029.56 ENERGY: 2476500 6492.2887 12317.8911 4966.8122 244.3226 -112982.8287 1063.4360 0.6637 0.0000 35369.6969 -52527.7174 309.8873 -87897.4143 -52347.2592 310.9814 -12441.9752 -485.0501 456314.7811 4.3497 -0.2836 SMD 2476600 -26.8691 -1.0598 -19.8798 0 -0 34.1666 PRESSURE: 2476600 -11258.1 18.2748 88.6857 18.2748 -11603.5 236.773 71.0925 248.565 -12738.9 GPRESSURE: 2476600 817.592 205.434 -25.137 60.173 582.212 -199.96 38.9971 -62.3489 -835.831 PRESSAVG: 2476600 674.274 -145.772 61.5749 -145.772 351.012 97.0899 42.8671 103.794 -1047.61 GPRESSAVG: 2476600 681.302 -149.751 72.1694 -148.486 350.189 101.677 31.9333 105.846 -1044.57 ENERGY: 2476600 6474.1507 12354.7180 5021.1171 260.7052 -113307.8458 1358.1672 0.6219 0.0000 35361.7803 -52476.5854 309.8179 -87838.3656 -52289.9250 310.7822 -11866.8430 187.9910 456865.7741 -7.4401 -4.3589 SMD 2476700 -26.9402 -1.0742 -19.5084 0 -0 8.29889 PRESSURE: 2476700 -11249.4 -129.508 -102.732 -129.508 -11688 273.443 -117.705 280.553 -12542.2 GPRESSURE: 2476700 980.972 -34.446 49.0391 97.4985 706.631 128.336 13.5433 -19.3631 -569.133 PRESSAVG: 2476700 604.579 21.6848 -125.073 21.6848 427.582 12.4868 -137.239 15.7777 -1099.87 GPRESSAVG: 2476700 613.204 18.8614 -133.633 18.8081 437.335 11.9786 -128.571 16.5834 -1100.57 ENERGY: 2476700 6401.1529 12240.6569 4965.5497 241.9068 -113479.4732 1477.3758 0.5071 0.0000 35592.6864 -52559.6376 311.8410 -88152.3240 -52370.1771 311.0479 -11826.5508 372.8236 456900.0140 -22.5698 -16.6783 SMD 2476800 -26.8876 -1.30406 -18.796 0 0 -41.2678 PRESSURE: 2476800 -11971 -275.424 190.683 -275.424 -12030.5 92.6322 180.507 97.6529 -13759.4 GPRESSURE: 2476800 258.609 -50.4476 319.244 -100.628 225.839 45.025 242.271 -54.2496 -1657.4 PRESSAVG: 2476800 615.048 30.5967 36.9549 30.5967 395.391 71.9215 21.5452 80.1318 -1019.73 GPRESSAVG: 2476800 608.563 31.927 41.1341 36.1083 390.498 78.2064 21.0949 75.3077 -1021.88 ENERGY: 2476800 6413.9212 12263.8446 5015.4686 255.4262 -113311.3167 1284.3246 0.5511 0.0000 35437.7637 -52640.0165 310.4836 -88077.7803 -52451.9270 311.2411 -12586.9809 -390.9850 458251.8615 -3.0956 -7.6068 SMD 2476900 -26.3705 -1.52934 -18.4682 0 0 -64.1129 PRESSURE: 2476900 -12190.5 171.998 2.988 171.998 -11864 -128.109 -12.605 -123.236 -13308.3 GPRESSURE: 2476900 271.203 44.3711 62.4016 -70.0973 490.368 -209.091 7.89094 -96.7392 -1071.65 PRESSAVG: 2476900 625.105 29.2213 54.8733 29.2213 531.161 154.591 42.6805 158.045 -1208.36 GPRESSAVG: 2476900 616.467 24.8517 62.5011 25.2048 531.642 143.631 42.8708 154.234 -1205.85 ENERGY: 2476900 6435.6899 12321.0313 5029.7351 246.5091 -113353.7891 1360.3998 1.2374 0.0000 35288.5134 -52670.6730 309.1760 -87959.1864 -52486.9081 309.9656 -12454.2875 -103.3609 456882.4857 -17.3656 -19.2453 SMD 2477000 -26.5014 -1.64187 -18.1402 0 0 -86.9712 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2477000 -11457.4 -9.31173 321.195 -9.31173 -11705.2 262.829 311.182 264.398 -13199 GPRESSURE: 2477000 1029.13 -155.961 301.251 -171.596 538.404 89.6978 86.7562 256.667 -1017.73 PRESSAVG: 2477000 680.587 -12.9311 31.5797 -12.9311 459.065 86.5758 19.7177 88.6972 -1088.68 GPRESSAVG: 2477000 677.985 -10.7977 26.104 -18.8091 462.532 92.4693 -2.87323 96.6884 -1087.08 TIMING: 2477000 CPU: 57626, 0.0234255/step Wall: 57626, 0.0234255/step, 22.9245 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2477000 6425.6204 12417.5019 4962.0933 225.1206 -113259.5762 1214.2875 2.5391 0.0000 35305.5587 -52706.8548 309.3253 -88012.4135 -52520.3751 310.3557 -12120.5323 183.2672 456318.2849 16.9899 17.8136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2477000 WRITING COORDINATES TO DCD FILE AT STEP 2477000 WRITING COORDINATES TO RESTART FILE AT STEP 2477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2477000 FINISHED WRITING RESTART VELOCITIES SMD 2477100 -26.3426 -1.79707 -18.1399 0 0 -87.0618 PRESSURE: 2477100 -11450.6 -27.1553 307.939 -27.1553 -11689.2 -54.5767 304.499 -54.164 -12859.9 GPRESSURE: 2477100 710.124 -56.5441 111.114 -46.808 444.756 -12.6326 13.1164 -27.3427 -953.759 PRESSAVG: 2477100 670.226 18.0088 161.358 18.0088 530.431 135.678 156.405 138.275 -1117.91 GPRESSAVG: 2477100 670.121 26.7809 155.311 22.8377 520.54 133.955 171.312 147.478 -1120.83 ENERGY: 2477100 6473.2436 12319.5504 4954.4987 239.2463 -113268.9265 1200.1122 1.4227 0.0000 35435.4049 -52645.4477 310.4630 -88080.8526 -52457.8897 310.3906 -11999.9379 67.0402 457343.7785 27.5812 23.2767 SMD 2477200 -26.6282 -1.89285 -18.3697 0 0 -71.1649 PRESSURE: 2477200 -11271.6 -96.8969 210.385 -96.8969 -11826.6 -81.8381 203.167 -80.7913 -13068 GPRESSURE: 2477200 615.958 51.0362 378.775 82.2938 45.3399 -182.848 5.00332 -6.68172 -1112.56 PRESSAVG: 2477200 558.006 29.413 59.0845 29.413 567.692 101.177 53.487 100.407 -1164.76 GPRESSAVG: 2477200 555.101 24.8482 63.8003 30.1515 578.953 104.316 53.6195 98.9829 -1161.18 ENERGY: 2477200 6405.9488 12212.2830 4913.6066 260.2850 -112927.0032 1014.9650 1.5378 0.0000 35391.9222 -52726.4548 310.0820 -88118.3771 -52538.0006 310.0614 -12055.4123 -150.4207 456627.0593 -13.0220 -9.0410 SMD 2477300 -27.0459 -1.97987 -18.7239 0 0 -46.6302 PRESSURE: 2477300 -11639.6 -144.383 -51.1011 -144.383 -11894.8 -148.661 -61.1586 -149.112 -12993.6 GPRESSURE: 2477300 398.183 -3.70767 -83.3076 -24.3122 283.025 -41.3931 67.6808 -102.001 -1238.29 PRESSAVG: 2477300 694.978 -31.0823 104.236 -31.0823 462.318 48.791 94.4179 50.1813 -1113.96 GPRESSAVG: 2477300 704.248 -29.3635 103.122 -31.6046 460.053 43.6738 98.1456 54.0393 -1115.78 ENERGY: 2477300 6448.4170 12254.4015 4976.3135 236.7026 -112953.9932 995.3230 2.8263 0.0000 35325.1619 -52714.8474 309.4971 -88040.0092 -52527.6460 308.8889 -12176.0297 -185.6935 457102.0819 14.4468 16.1745 SMD 2477400 -27.3658 -2.06789 -19.3981 0 -0 0.143577 PRESSURE: 2477400 -11432.1 471.407 14.8272 471.407 -11488.8 -202.213 6.9165 -195.652 -13237.6 GPRESSURE: 2477400 679.464 538.921 106.502 299.933 817.052 -4.36882 -37.5855 40.3118 -1003.04 PRESSAVG: 2477400 587.843 -29.4613 94.2931 -29.4613 512.723 14.0706 81.5142 17.4738 -1062.16 GPRESSAVG: 2477400 596.472 -35.006 93.6578 -27.2953 505.794 9.2424 83.5547 9.11771 -1070.55 ENERGY: 2477400 6391.4700 12151.5052 4915.5245 256.5427 -113082.3589 1269.8996 2.4283 0.0000 35388.0417 -52706.9470 310.0480 -88094.9887 -52525.7646 309.3628 -12052.8276 164.4920 456541.0704 12.8031 10.5715 SMD 2477500 -27.1779 -1.57906 -20.1046 0 -0 49.16 PRESSURE: 2477500 -12426.9 74.8557 -143.366 74.8557 -11992.6 -371.352 -150.35 -364.742 -13435.4 GPRESSURE: 2477500 -44.8949 150.149 -87.8572 204.853 63.8925 -57.4486 -52.7073 -147.298 -1159.87 PRESSAVG: 2477500 549.851 54.8223 60.4121 54.8223 492.589 -25.6322 57.881 -25.207 -1126.48 GPRESSAVG: 2477500 542.518 58.5241 63.0506 62.6845 499.98 -11.921 48.0394 -29.0379 -1118.65 ENERGY: 2477500 6448.8947 12317.9081 4985.0775 235.1389 -113085.7723 1085.9599 2.3771 0.0000 35303.9202 -52706.4959 309.3110 -88010.4161 -52518.5483 310.1870 -12618.3146 -380.2899 455601.2976 -28.0130 -25.3840 SMD 2477600 -27.0234 -1.47939 -20.5066 0 -0 77.0228 PRESSURE: 2477600 -12301.2 126.251 -161.063 126.251 -11541.6 126.234 -163.401 132.12 -13025.9 GPRESSURE: 2477600 364.334 -70.954 -250.796 54.3349 596.924 17.5424 -93.7705 182.228 -554.204 PRESSAVG: 2477600 590.037 -12.8567 43.0649 -12.8567 560.759 -113.922 36.2996 -107.46 -1131.51 GPRESSAVG: 2477600 591.323 -11.0912 40.7324 -16.4876 565.862 -123.87 33.516 -99.906 -1137.57 ENERGY: 2477600 6462.4468 12195.4325 4931.9217 253.6605 -113044.2419 1074.4411 2.2650 0.0000 35411.5409 -52712.5334 310.2539 -88124.0743 -52529.6875 310.7486 -12289.5836 135.6847 455360.5572 6.4270 6.5389 SMD 2477700 -27.0263 -1.42827 -20.5456 0 -0 79.6618 PRESSURE: 2477700 -11843.9 -311.569 303.615 -311.569 -11438.2 -77.1625 294.464 -74.7726 -13389.9 GPRESSURE: 2477700 798.971 -53.445 212.522 -101.898 726.225 19.6161 305.781 162.386 -712.754 PRESSAVG: 2477700 541.307 2.02623 71.2168 2.02623 556.063 -31.4837 63.6035 -27.336 -1102.96 GPRESSAVG: 2477700 532.451 -2.29696 69.0327 1.42596 553.768 -24.8103 69.0281 -27.0181 -1101.26 ENERGY: 2477700 6363.9464 12279.4457 4988.4678 240.7988 -112910.3455 1121.4979 1.9805 0.0000 35207.1836 -52707.0246 308.4634 -87914.2083 -52521.6828 310.2470 -12223.9655 270.8137 454641.0728 -1.8636 -5.0119 SMD 2477800 -26.9209 -1.05698 -20.2237 0 -0 57.2271 PRESSURE: 2477800 -11264.2 -520.968 -208.747 -520.968 -11466.9 -488.199 -222.518 -492.194 -12671.2 GPRESSURE: 2477800 839.136 -292.11 -122.196 -337.489 681.368 -283.952 -265.12 -70.6642 -649.076 PRESSAVG: 2477800 662.749 -38.1148 12.1053 -38.1148 620.53 45.91 1.53713 44.2418 -1151.37 GPRESSAVG: 2477800 663.448 -31.5864 15.9851 -49.4949 614.063 34.8061 8.7746 47.0114 -1151.91 ENERGY: 2477800 6380.7257 12310.0722 5033.3903 243.1291 -113202.4046 1129.9532 0.9378 0.0000 35381.8507 -52722.3456 309.9938 -88104.1963 -52528.2364 309.2229 -11800.7536 290.4759 454259.1391 43.9694 41.8681 SMD 2477900 -26.804 -0.876924 -19.8483 0 -0 31.0773 PRESSURE: 2477900 -11676.6 -245.006 -137.666 -245.006 -12082.3 -417.395 -141.727 -420.027 -13651.7 GPRESSURE: 2477900 316.787 -175.353 -194.5 -260.452 68.7988 -302.479 -24.4362 -280.333 -1881.81 PRESSAVG: 2477900 642.522 -24.2606 -11.2913 -24.2606 511.656 -163.8 -20.0484 -170.664 -1055.01 GPRESSAVG: 2477900 649.064 -35.8444 -24.1751 -24.119 503.207 -150.768 -11.5811 -171.726 -1056.11 ENERGY: 2477900 6379.4274 12313.6620 4966.9416 223.6358 -112868.0052 726.5766 1.3469 0.0000 35510.5994 -52745.8155 311.1218 -88256.4149 -52556.1830 311.0022 -12470.2155 -498.7400 456436.9483 33.0573 32.0536 SMD 2478000 -26.6101 -0.854892 -19.8368 0 -0 30.2066 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2478000 -11786.9 -214.158 -92.9686 -214.158 -11181.5 -454.769 -104.598 -456.77 -13024.2 GPRESSURE: 2478000 531.792 -10.8117 137.797 -122.152 775.267 -265.134 -193.739 -269.543 -1282.79 PRESSAVG: 2478000 729.8 -41.513 -24.573 -41.513 484.657 -135.777 -31.2116 -137.243 -1217.59 GPRESSAVG: 2478000 732.55 -34.8623 -8.4918 -35.8882 489.081 -142.998 -46.3674 -145.154 -1211.22 TIMING: 2478000 CPU: 57649.3, 0.0232795/step Wall: 57649.3, 0.0232795/step, 22.7751 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2478000 6470.5805 12293.2122 5004.7121 239.7746 -113174.7354 1221.8791 1.1955 0.0000 35159.3812 -52784.0001 308.0446 -87943.3813 -52600.9277 309.3327 -11997.5204 8.0887 456460.0514 -1.0433 3.4706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2478000 WRITING COORDINATES TO DCD FILE AT STEP 2478000 WRITING COORDINATES TO RESTART FILE AT STEP 2478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2478000 FINISHED WRITING RESTART VELOCITIES SMD 2478100 -26.3766 -0.818446 -19.8488 0 -0 30.9758 PRESSURE: 2478100 -11422 307.794 1.75702 307.794 -11061.5 -401.323 -14.8935 -400.664 -13255.9 GPRESSURE: 2478100 760.064 163.265 -23.4821 312.987 861.841 -327.288 -231.764 -174.676 -967.469 PRESSAVG: 2478100 538.956 -32.2025 35.6095 -32.2025 495.183 -79.4066 19.8172 -79.2301 -1137.33 GPRESSAVG: 2478100 540.733 -35.0126 27.519 -31.2908 503.623 -73.6226 16.4807 -79.3927 -1139.61 ENERGY: 2478100 6503.6472 12097.7835 5060.3226 228.3252 -113531.4300 1480.3639 0.9671 0.0000 35320.1841 -52839.8365 309.4535 -88160.0206 -52656.3803 309.2311 -11913.1122 218.1455 456090.1530 -34.3973 -31.7508 SMD 2478200 -26.7073 -0.586117 -19.7607 0 -0 24.783 PRESSURE: 2478200 -11089.2 -7.84809 -233.512 -7.84809 -11960.1 143.306 -231.027 136.475 -13226.5 GPRESSURE: 2478200 1086.21 -200.539 -107.4 -105.353 367.224 279.099 -233.082 232.699 -990.104 PRESSAVG: 2478200 549.375 58.8757 -40.5053 58.8757 545.503 13.1896 -51.8986 13.3034 -1054.22 GPRESSAVG: 2478200 550.659 63.6278 -43.5571 53.5235 544.335 1.75122 -43.5187 10.431 -1050.71 ENERGY: 2478200 6382.0210 12232.3836 5022.3296 247.2990 -113422.6891 1304.2878 0.9803 0.0000 35385.5959 -52847.7919 310.0266 -88233.3878 -52660.5212 309.8483 -12091.9390 154.4421 455211.9484 13.5538 14.7608 SMD 2478300 -26.7664 -0.66674 -20.1556 0 -0 52.1504 PRESSURE: 2478300 -11514.9 15.1578 92.6499 15.1578 -12098.6 95.8164 100.402 90.6653 -13439.5 GPRESSURE: 2478300 738.864 60.6008 -112.763 -105.471 148.976 49.4996 -66.3437 134.14 -1176.92 PRESSAVG: 2478300 588.176 62.6695 13.4941 62.6695 413.219 21.9703 38.6294 1.11965 -989.817 GPRESSAVG: 2478300 590.454 52.7796 21.2887 67.1701 414.492 17.9278 37.6056 2.02859 -995.192 ENERGY: 2478300 6432.7321 12297.9023 5061.8626 225.4752 -113340.0301 1112.9945 1.3027 0.0000 35368.7843 -52838.9766 309.8793 -88207.7608 -52652.9205 310.3733 -12351.0121 -96.3602 455853.4272 3.8597 3.2515 SMD 2478400 -26.6232 -1.05217 -20.1958 0 -0 54.876 PRESSURE: 2478400 -11771.9 -13.7473 191.127 -13.7473 -12288.8 57.4872 180.866 61.1491 -13535.8 GPRESSURE: 2478400 564.197 -156.111 176.104 -105.97 204.796 31.0569 -116.14 149.169 -1269.2 PRESSAVG: 2478400 685.293 39.0781 -45.8074 39.0781 487.365 63.6441 -55.8017 66.5543 -1130.57 GPRESSAVG: 2478400 685.447 37.1818 -42.9096 37.7318 491.701 71.6489 -59.1104 60.4592 -1137.3 ENERGY: 2478400 6420.6720 12167.8400 5017.9268 248.0579 -112950.9148 920.0563 0.8472 0.0000 35340.2480 -52835.2667 309.6293 -88175.5147 -52647.5466 310.1584 -12532.1726 -166.7373 456486.3700 14.0309 13.2811 SMD 2478500 -26.5326 -1.08023 -20.2844 0 -0 60.9608 PRESSURE: 2478500 -11745.7 267.473 -21.5581 267.473 -11775.4 61.9743 -27.4706 66.6098 -13613.3 GPRESSURE: 2478500 514.888 265.022 18.4431 238.046 454.744 36.1457 -54.5611 -3.37243 -1376.24 PRESSAVG: 2478500 635.412 -5.95681 -28.4661 -5.95681 514.513 179.214 -37.0996 186.253 -1189 GPRESSAVG: 2478500 628.018 1.89964 -38.875 -3.7959 498.806 180.655 -25.4536 197.406 -1175.69 ENERGY: 2478500 6457.9786 12302.3837 5016.4081 258.0207 -112930.8043 924.3822 0.7142 0.0000 35121.6170 -52849.2998 307.7138 -87970.9168 -52664.0271 309.5589 -12378.1189 -135.5369 456773.4377 -13.0238 -16.2891 SMD 2478600 -26.6757 -0.86876 -20.0451 0 -0 44.2642 PRESSURE: 2478600 -11821.7 6.55582 56.4364 6.55582 -11714.2 340.732 48.2451 348.309 -13491 GPRESSURE: 2478600 710.247 -220.023 -26.7633 26.279 782.026 98.7485 39.895 14.614 -1181.86 PRESSAVG: 2478600 566.764 7.77161 85.5593 7.77161 406.949 91.1789 93.6955 89.1093 -1038.37 GPRESSAVG: 2478600 557.306 -0.281061 91.1824 6.13789 419.667 104.351 85.8447 70.2484 -1046.6 ENERGY: 2478600 6530.3651 12110.9772 4977.1053 245.5331 -113396.8893 1173.4129 0.4799 0.0000 35543.8015 -52815.2143 311.4127 -88359.0157 -52626.8486 309.1599 -12342.3004 103.4719 455596.1015 -21.5537 -23.2087 SMD 2478700 -26.9866 -1.51314 -19.9323 0 -0 36.3553 PRESSURE: 2478700 -11416.9 292.907 108.688 292.907 -11402 141.651 90.2003 154.166 -13233.8 GPRESSURE: 2478700 363.676 -6.80405 -18.8216 180.726 390.224 89.6671 -2.49527 87.7305 -1388.01 PRESSAVG: 2478700 593.117 -39.1939 -47.3304 -39.1939 389.257 158.324 -47.3248 159.997 -1059.26 GPRESSAVG: 2478700 600.237 -40.0587 -43.9275 -45.0828 376.663 141.473 -48.8633 169.605 -1063.4 ENERGY: 2478700 6349.3669 12309.6085 4979.6579 225.3493 -113066.9905 1050.3107 1.2231 0.0000 35347.4813 -52803.9928 309.6926 -88151.4741 -52612.2859 309.7331 -12017.5553 -211.3703 455890.2050 -25.6301 -28.8319 SMD 2478800 -26.9119 -1.2915 -19.4541 0 -0 3.06238 PRESSURE: 2478800 -10772.7 -41.6809 -74.9134 -41.6809 -10894.1 280.742 -99.4139 294.426 -13149.7 GPRESSURE: 2478800 1202.78 34.8621 51.229 -41.4515 1138.1 161.876 -204.579 147.271 -970.1 PRESSAVG: 2478800 652.98 -42.2642 18.3145 -42.2642 512.039 169.821 0.531683 185.147 -1208.55 GPRESSAVG: 2478800 646.398 -32.6161 11.7647 -47.3924 510.106 173.261 4.66321 188.221 -1194.84 ENERGY: 2478800 6424.7245 12280.9998 5032.7861 263.2367 -113480.9634 1342.8835 1.9128 0.0000 35368.2865 -52766.1334 309.8749 -88134.4199 -52582.4922 309.7953 -11605.5176 456.9239 453802.8215 -14.5114 -12.7777 SMD 2478900 -26.9927 -1.49485 -19.5427 0 -0 9.15001 PRESSURE: 2478900 -11085.1 30.9502 -62.9255 30.9502 -11896.7 242.625 -79.2783 253.427 -13096 GPRESSURE: 2478900 867.619 219.464 -145.733 -17.0548 236.184 255.13 -111.694 200.815 -1158.69 PRESSAVG: 2478900 744.943 -21.6499 80.3937 -21.6499 494.9 70.0375 61.8545 81.202 -1181.42 GPRESSAVG: 2478900 753.711 -29.0611 77.8434 -17.4804 501.254 74.7542 52.1022 83.3164 -1187.93 ENERGY: 2478900 6432.6150 12406.0320 5036.3530 255.0189 -113232.3933 1077.3181 1.3161 0.0000 35186.4469 -52837.2932 308.2818 -88023.7401 -52655.6594 310.3161 -12025.9524 -18.2966 455189.6312 19.4729 22.3448 SMD 2479000 -27.0972 -1.87478 -20.2136 0 -0 55.6925 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2479000 -11630.9 281.064 118.073 281.064 -11525.2 128.255 95.6 133.533 -13237.9 GPRESSURE: 2479000 279.033 45.3259 -20.2707 143.131 472.627 19.751 142.314 34.343 -1112.8 PRESSAVG: 2479000 646.309 -32.4168 16.5968 -32.4168 437.871 121.044 -0.245466 130.372 -1143.11 GPRESSAVG: 2479000 642.914 -33.7927 25.6641 -21.7144 442.441 119.035 10.2452 124.45 -1144.26 TIMING: 2479000 CPU: 57672.7, 0.0233601/step Wall: 57672.7, 0.0233601/step, 22.8475 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2479000 6434.6283 12332.6293 5015.9238 268.9389 -113362.7029 1123.8691 1.8933 0.0000 35346.6153 -52838.2050 309.6851 -88184.8202 -52654.2963 310.0101 -12131.3002 -120.3801 454776.0540 -19.6441 -19.6354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2479000 WRITING COORDINATES TO DCD FILE AT STEP 2479000 WRITING COORDINATES TO RESTART FILE AT STEP 2479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2479000 FINISHED WRITING RESTART VELOCITIES SMD 2479100 -27.1112 -1.82343 -20.7785 0 -0 94.8756 PRESSURE: 2479100 -11108.3 209.496 2.6983 209.496 -12086.7 -26.4271 -8.3884 -24.0908 -13398.8 GPRESSURE: 2479100 868.914 342.719 -128.899 116.499 400.673 36.9999 -171.126 -80.8225 -1106.16 PRESSAVG: 2479100 736.337 51.1158 -94.5814 51.1158 521.413 44.346 -111.546 45.2212 -1173.81 GPRESSAVG: 2479100 737.988 57.6075 -97.3407 37.7207 518.782 40.3659 -118.981 52.8148 -1170.38 ENERGY: 2479100 6394.6559 12327.6052 4969.5584 249.6112 -113358.1058 1249.2382 0.8315 0.0000 35341.5240 -52825.0814 309.6405 -88166.6054 -52634.4103 310.8424 -12197.9354 54.4767 455893.1829 27.9799 28.7959 SMD 2479200 -27.3873 -1.75265 -21.0863 0 -0 116.19 PRESSURE: 2479200 -11437.1 -15.9308 353.095 -15.9308 -12258.8 -434.892 360.373 -451.27 -13349.1 GPRESSURE: 2479200 709.224 126.471 233.484 7.7673 92.5874 -213.202 297.21 -162.619 -1133.58 PRESSAVG: 2479200 678.818 89.8767 3.37539 89.8767 295.848 -10.261 -5.32641 -15.1103 -1053.91 GPRESSAVG: 2479200 674.291 98.4275 -2.08013 92.7211 298.568 -11.5881 -5.19623 -17.9279 -1049.65 ENERGY: 2479200 6463.5292 12338.0847 4958.4229 245.6490 -113216.5577 1095.6364 0.8461 0.0000 35352.6273 -52761.7620 309.7377 -88114.3893 -52575.2876 310.0486 -12348.3286 -110.5906 455926.7365 -26.4142 -25.5985 SMD 2479300 -27.2415 -1.7317 -20.5146 0 -0 76.3958 PRESSURE: 2479300 -11392.2 -193.709 -344.346 -193.709 -11686.3 -327.08 -358.888 -328.849 -12770.8 GPRESSURE: 2479300 688.065 -7.73854 -236.135 113.636 545.036 -309.019 -267.823 -294.797 -1028.52 PRESSAVG: 2479300 705 21.4441 -33.1011 21.4441 443.812 10.0542 -43.0955 2.85841 -1092.57 GPRESSAVG: 2479300 715.131 6.63366 -31.6189 28.369 430.779 11.4561 -38.3357 -3.77138 -1104.25 ENERGY: 2479300 6411.4023 12396.8789 4998.0885 239.9572 -113439.4066 1204.1148 0.7752 0.0000 35363.7725 -52824.4171 309.8354 -88188.1896 -52640.4907 309.9347 -11949.7721 68.1927 456295.1084 18.7489 13.8854 SMD 2479400 -27.1598 -1.68442 -20.0328 0 -0 42.8533 PRESSURE: 2479400 -10983.8 159.396 -183.383 159.396 -11855.8 186.933 -179.942 182.193 -13236.1 GPRESSURE: 2479400 965.441 249.226 -68.1971 179.094 296.452 37.2436 -89.0851 267.205 -1359.12 PRESSAVG: 2479400 777.175 56.8696 -107.289 56.8696 403.072 54.7076 -107.144 48.9891 -1202.75 GPRESSAVG: 2479400 773.311 64.5197 -100.353 49.8303 408.846 52.3295 -99.5553 44.4792 -1198.16 ENERGY: 2479400 6452.7081 12414.2109 4966.6953 244.7758 -113345.1005 1164.4166 1.2023 0.0000 35221.7136 -52879.3779 308.5907 -88101.0915 -52693.4494 309.7460 -12025.2295 -32.4101 456721.0806 -7.5023 -5.3355 SMD 2479500 -27.251 -2.02955 -19.4867 0 -0 4.8456 PRESSURE: 2479500 -11230.8 317.648 -59.5274 317.648 -11139.5 40.2492 -42.6795 33.1392 -12828.3 GPRESSURE: 2479500 909.614 95.4477 144.375 179.644 847.136 84.1516 -34.9875 -32.4257 -747.874 PRESSAVG: 2479500 728.865 79.8799 -71.8278 79.8799 364.699 101.55 -58.9309 96.3608 -1098.08 GPRESSAVG: 2479500 720.911 72.2055 -72.7926 81.6943 375.325 104.117 -69.4646 109.35 -1090.57 ENERGY: 2479500 6430.5449 12325.7997 4995.3230 256.7768 -113680.0285 1544.5360 1.0795 0.0000 35225.0433 -52900.9255 308.6199 -88125.9688 -52713.2053 309.3432 -11732.8730 336.2919 455290.2397 -1.5047 1.8888 SMD 2479600 -26.9062 -1.94566 -19.4785 0 -0 4.2013 PRESSURE: 2479600 -12072.3 -127.826 -257.522 -127.826 -12288.8 288.198 -258.111 284.193 -13009.8 GPRESSURE: 2479600 508.424 -101.949 -12.4104 -76.9433 147.68 337.924 6.04142 231.493 -941.067 PRESSAVG: 2479600 678.456 18.0574 -60.676 18.0574 345.082 62.981 -53.4091 57.2586 -1055.6 GPRESSAVG: 2479600 695.073 26.2752 -61.7765 26.0882 338.5 58.8301 -48.082 60.8368 -1064.87 ENERGY: 2479600 6388.4854 12362.6603 4995.5928 243.8717 -113590.9702 1296.7328 1.2787 0.0000 35339.3333 -52963.0151 309.6213 -88302.3484 -52777.1548 309.9729 -12456.9712 -94.9879 455334.0228 -10.6864 -10.4321 SMD 2479700 -27.0057 -2.21677 -19.5282 0 -0 7.58839 PRESSURE: 2479700 -11388.1 -86.9591 81.932 -86.9591 -12033.2 -204.329 79.4188 -209.751 -12671.8 GPRESSURE: 2479700 1106.17 -1.22615 -12.4477 135.434 348.966 -33.0185 -186.652 -22.7959 -716.035 PRESSAVG: 2479700 780.087 -66.3255 -53.6179 -66.3255 379.128 -6.37079 -53.3403 -11.1146 -1096.12 GPRESSAVG: 2479700 771.914 -68.2351 -47.9716 -70.7529 388.764 -1.56324 -66.6091 -23.5607 -1094.34 ENERGY: 2479700 6373.6212 12307.3852 4977.0840 251.6342 -113642.1841 1464.6137 0.8515 0.0000 35390.8506 -52876.1435 310.0726 -88266.9941 -52687.6985 310.7098 -12031.0347 246.3657 455061.6195 21.0316 22.1116 SMD 2479800 -27.7391 -2.59364 -19.3082 0 0 -7.7661 PRESSURE: 2479800 -12270.4 106.554 61.1277 106.554 -12506.7 49.4953 65.0733 30.3308 -13118.8 GPRESSURE: 2479800 403.327 -218.19 -152.623 92.496 199.705 34.4867 -73.4499 -49.3837 -1189.08 PRESSAVG: 2479800 609.714 -40.7276 -17.9986 -40.7276 396.237 35.137 -19.702 26.6328 -1020.03 GPRESSAVG: 2479800 614.223 -37.8079 -37.2736 -44.5283 384.609 46.0212 -2.87922 36.4143 -1019.97 ENERGY: 2479800 6370.4929 12369.7110 5012.6752 253.0855 -113753.8337 1398.7702 0.6861 0.0000 35563.5617 -52784.8511 311.5858 -88348.4128 -52592.8520 311.3025 -12631.9922 -195.3505 454282.3268 -4.6939 -7.0468 SMD 2479900 -27.7074 -2.63174 -19.4855 0 -0 4.48218 PRESSURE: 2479900 -12084.4 -82.4107 428.604 -82.4107 -11842.6 266.166 427.112 249.055 -13222.4 GPRESSURE: 2479900 470.683 64.8184 472.446 -42.2133 839.796 199.788 233.426 110.319 -1210.18 PRESSAVG: 2479900 712.164 -0.150711 28.9254 -0.150711 409.812 64.0621 31.415 48.8666 -1160.4 GPRESSAVG: 2479900 691.938 -4.94259 45.3545 5.69905 414.683 42.6517 31.3751 49.1975 -1155.14 ENERGY: 2479900 6367.4855 12371.9956 5064.1865 255.1032 -113490.7274 1244.1767 1.3671 0.0000 35479.3740 -52707.0389 310.8482 -88186.4128 -52514.3408 311.6500 -12383.1176 33.4337 455213.4026 -12.8072 -16.1726 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2480000 -27.3512 -2.34237 -19.2409 0 0 -12.5795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2480000 -11573.2 66.0803 24.0878 66.0803 -12148.1 -325.666 19.7589 -322.525 -13098.7 GPRESSURE: 2480000 823.635 -7.34694 -64.8062 -64.2839 66.1335 -116.634 -48.7113 -142.942 -840.863 PRESSAVG: 2480000 550.64 -59.7154 -47.6105 -59.7154 393.288 61.2324 -51.0641 56.4656 -1004.94 GPRESSAVG: 2480000 560.336 -58.5354 -53.7896 -61.4126 385.653 72.3512 -54.3517 51.5327 -1010.79 TIMING: 2480000 CPU: 57695.8, 0.0231507/step Wall: 57695.8, 0.0231507/step, 22.6362 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480000 6473.8725 12270.7693 4979.1606 250.0451 -113548.0354 1301.9612 1.8286 0.0000 35518.1848 -52752.2134 311.1882 -88270.3982 -52564.9600 310.5955 -12273.3431 16.3017 454413.3934 -20.3378 -21.6017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2480000 WRITING COORDINATES TO DCD FILE AT STEP 2480000 WRITING COORDINATES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART VELOCITIES SMD 2480100 -27.2006 -1.85227 -19.0348 0 0 -26.9745 PRESSURE: 2480100 -11091.5 -128.777 25.1267 -128.777 -11936.1 155.157 30.2743 154.578 -13635.6 GPRESSURE: 2480100 707.866 -80.295 -25.6034 -57.2589 288.861 15.3106 104.015 87.9334 -1500.76 PRESSAVG: 2480100 640.897 -21.6736 -15.5114 -21.6736 536.229 0.355776 -13.858 1.00513 -1145.03 GPRESSAVG: 2480100 644.818 -25.1491 -10.3261 -24.5805 538.506 4.78656 -19.3507 -5.58423 -1146.13 ENERGY: 2480100 6404.8650 12293.9700 4968.5298 240.6578 -113390.8107 1127.7208 0.8083 0.0000 35537.2659 -52816.9930 311.3554 -88354.2589 -52623.4829 311.1517 -12221.0860 -168.0107 455117.9259 10.6998 12.3989 SMD 2480200 -27.3019 -2.03326 -18.6756 0 0 -52.001 PRESSURE: 2480200 -11133.8 -48.9584 -191.093 -48.9584 -11658.7 -210.342 -192.479 -225.35 -13100.2 GPRESSURE: 2480200 713.502 74.7284 -106.265 6.25111 591.945 -85.247 -36.8655 -100.575 -1025.84 PRESSAVG: 2480200 695.094 10.5918 85.3333 10.5918 426.461 -45.1713 85.2668 -52.5108 -1129.56 GPRESSAVG: 2480200 695.559 16.0893 68.4651 14.1782 433.001 -42.4588 88.6145 -49.9994 -1124.85 ENERGY: 2480200 6403.4073 12328.0207 5006.0475 251.5758 -113601.4054 1515.9947 2.5566 0.0000 35267.3830 -52826.4197 308.9909 -88093.8027 -52634.0632 310.4053 -11964.2373 93.2042 454880.6167 -2.6692 1.2368 LDB: ============= START OF LOAD BALANCING ============== 57744.8 LDB: ============== END OF LOAD BALANCING =============== 57744.8 SMD 2480300 -27.4479 -2.20646 -18.6988 0 0 -50.4554 PRESSURE: 2480300 -11477.5 -28.9734 -80.8154 -28.9734 -11421.4 -165.214 -78.286 -178.416 -13053.7 GPRESSURE: 2480300 728.059 6.84922 -74.8086 -66.6051 627.722 -62.2759 -125.103 -169.332 -1100.57 PRESSAVG: 2480300 667.29 -12.0179 11.0132 -12.0179 392.045 3.67263 12.6028 -11.3365 -1087.65 GPRESSAVG: 2480300 672.075 -12.2173 17.7036 -8.1455 392.708 -2.1876 10.411 -8.29184 -1093.92 ENERGY: 2480300 6454.3369 12375.1558 4959.3255 243.5603 -113387.9649 1263.6759 1.8160 0.0000 35305.8686 -52784.2259 309.3281 -88090.0946 -52592.7950 310.5403 -11984.1995 85.0712 456158.1353 -9.4383 -9.7116 LDB: ============= START OF LOAD BALANCING ============== 57747.1 LDB: TIME 57747.1 LOAD: AVG 1.5394 MAX 1.59277 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25732 LDB: TIME 57747.1 LOAD: AVG 1.5394 MAX 1.59277 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25732 LDB: ============== END OF LOAD BALANCING =============== 57747.1 SMD 2480400 -27.1947 -2.0199 -18.8556 0 0 -39.6314 PRESSURE: 2480400 -11583.8 143.263 150.461 143.263 -11780.3 142.922 147.443 130.816 -13625.3 GPRESSURE: 2480400 602.102 46.5171 71.0934 44.4225 77.6297 57.2373 -119.978 22.7839 -1476.65 PRESSAVG: 2480400 635.449 5.48078 -3.23402 5.48078 487.208 50.736 1.05873 37.1462 -1139.76 GPRESSAVG: 2480400 634.703 2.40667 -0.0531986 -5.98096 481.845 47.5227 -8.12133 44.4155 -1137 ENERGY: 2480400 6451.1337 12412.8041 4945.5078 244.8458 -113263.0240 1031.2134 3.4429 0.0000 35371.7361 -52802.3403 309.9052 -88174.0763 -52617.5713 310.6562 -12329.8064 -265.6389 455453.8869 -5.7000 -6.8160 SMD 2480500 -27.2546 -1.82271 -18.9584 0 0 -32.5548 PRESSURE: 2480500 -12180.5 372.447 -336.972 372.447 -12002.6 90.8719 -339.971 84.015 -13466.7 GPRESSURE: 2480500 140.615 288.706 -284.043 243.32 128.471 65.0316 -333.453 -11.4788 -1497.55 PRESSAVG: 2480500 691.443 63.0811 -29.8819 63.0811 481.466 -40.5761 -33.1583 -51.9751 -1128.17 GPRESSAVG: 2480500 692.592 67.0284 -23.1126 59.0645 488.077 -35.0939 -27.4203 -48.2829 -1124.35 ENERGY: 2480500 6458.0845 12334.9057 4936.9889 280.1872 -113048.8499 919.1468 1.7991 0.0000 35335.3657 -52782.3720 309.5865 -88117.7377 -52595.9023 310.5193 -12549.9289 -409.4895 455258.1379 14.9135 18.7713 SMD 2480600 -27.4536 -1.84513 -18.9799 0 0 -31.1348 PRESSURE: 2480600 -11695.1 -76.2826 -16.3757 -76.2826 -11287.4 188.792 -6.9076 179.748 -13107.6 GPRESSURE: 2480600 747.868 47.2767 2.69019 35.476 816.711 -29.4379 62.2297 96.5585 -877.02 PRESSAVG: 2480600 601.282 44.8498 -142.697 44.8498 496.536 48.6957 -147.009 41.6125 -1137.56 GPRESSAVG: 2480600 606.159 51.6024 -147.282 48.2278 496.245 53.9885 -138.602 30.5392 -1144.96 ENERGY: 2480600 6510.7308 12303.1249 5025.7499 248.6681 -113633.1379 1295.9281 0.7867 0.0000 35487.2841 -52760.8654 310.9175 -88248.1494 -52578.1732 310.6151 -12030.0341 229.1865 454335.6461 -13.2461 -14.1854 SMD 2480700 -26.9022 -1.8663 -18.9723 0 0 -31.73 PRESSURE: 2480700 -11349.8 -182.915 6.65721 -182.915 -11429.1 34.5181 -7.81947 26.2789 -13398.6 GPRESSURE: 2480700 953.348 -28.7724 -219.419 -15.5529 883.769 -148.426 -172.829 -46.1143 -908.532 PRESSAVG: 2480700 673.05 -63.7153 -51.7037 -63.7153 548.84 84.5977 -61.6698 78.7182 -1252.77 GPRESSAVG: 2480700 662.112 -76.0926 -62.0577 -51.8878 545.889 75.0789 -51.5531 63.7544 -1249.96 ENERGY: 2480700 6470.4917 12337.5413 4988.5339 258.4662 -113596.2173 1407.1306 1.3008 0.0000 35322.8955 -52809.8572 309.4772 -88132.7528 -52629.7873 310.6938 -12059.2057 309.5283 455022.8650 -10.2943 -13.9850 SMD 2480800 -27.2028 -1.38525 -19.2693 0 0 -11.1677 PRESSURE: 2480800 -11627.7 -93.5267 39.4693 -93.5267 -11578.5 191.886 47.08 168.971 -13235 GPRESSURE: 2480800 782.104 -32.0739 -83.8976 16.0579 514.996 129.363 -135.885 235.57 -1162.5 PRESSAVG: 2480800 688.581 -15.8534 -30.5666 -15.8534 491.692 -92.3675 -40.2347 -103.938 -1204.79 GPRESSAVG: 2480800 686.517 -0.838709 -20.4736 -17.4536 492.378 -92.2335 -52.0774 -79.382 -1201.14 ENERGY: 2480800 6417.8545 12247.4616 4992.7724 256.9928 -113329.9092 1168.7203 1.1940 0.0000 35408.5548 -52836.3587 310.2277 -88244.9135 -52647.9939 310.7818 -12147.0516 44.8653 456196.1045 -8.1724 -7.4151 SMD 2480900 -26.8049 -1.37561 -18.7282 0 0 -48.8292 PRESSURE: 2480900 -11891.6 -51.2907 149.887 -51.2907 -12187.1 414.255 154.122 408.288 -13491.2 GPRESSURE: 2480900 633.453 -102.74 210.514 47.7345 3.78365 345.047 17.7358 306.702 -1644.47 PRESSAVG: 2480900 676.398 50.1976 -87.7928 50.1976 534.861 86.4576 -78.6459 68.6548 -1149.38 GPRESSAVG: 2480900 678.898 40.9387 -87.4674 42.7051 536.392 91.0276 -77.2105 55.1378 -1154.84 ENERGY: 2480900 6523.2537 12377.0604 4936.8961 236.5606 -113288.8717 1014.6240 1.5781 0.0000 35375.2980 -52823.6008 309.9364 -88198.8988 -52640.8408 310.5855 -12523.2956 -335.7458 456202.3326 20.6256 20.1502 SMD 2481000 -26.3664 -1.48709 -18.5461 0 0 -61.5513 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2481000 -11366 -467.933 -38.5573 -467.933 -11700.7 104.054 -34.8162 114.837 -12959.1 GPRESSURE: 2481000 990.306 -186.556 -197.497 -143.04 804.851 -63.4064 -39.674 117.96 -959.221 PRESSAVG: 2481000 702.048 -89.4434 -36.5322 -89.4434 439.586 40.7865 -33.8535 43.1024 -1146.96 GPRESSAVG: 2481000 703.644 -90.0955 -43.9363 -87.3088 439.667 44.5668 -25.2317 49.9593 -1141.53 TIMING: 2481000 CPU: 57719, 0.0231529/step Wall: 57719, 0.0231529/step, 22.632 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2481000 6508.6976 12379.7601 4987.3454 247.4844 -113674.3795 1346.9537 1.7696 0.0000 35334.5696 -52867.7991 309.5795 -88202.3687 -52682.2993 310.9910 -12008.5910 278.6452 455403.4034 -1.7752 0.5935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2481000 WRITING COORDINATES TO DCD FILE AT STEP 2481000 WRITING COORDINATES TO RESTART FILE AT STEP 2481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2481000 FINISHED WRITING RESTART VELOCITIES SMD 2481100 -26.2861 -1.89535 -18.6506 0 0 -54.3574 PRESSURE: 2481100 -11604.2 -255.459 -103.865 -255.459 -11912.7 164.576 -104.918 178.686 -12649.9 GPRESSURE: 2481100 591.353 -23.7113 -35.4295 -117.458 419.723 189.882 207.394 244.131 -947.593 PRESSAVG: 2481100 724.219 -44.1536 -85.8928 -44.1536 408.448 -40.3827 -88.4664 -28.0825 -1081.1 GPRESSAVG: 2481100 722.783 -42.7365 -81.3229 -33.7447 404.355 -42.4767 -99.7887 -28.7625 -1091.5 ENERGY: 2481100 6535.5427 12362.9964 4981.4584 262.1321 -113468.1675 1162.2683 1.7014 0.0000 35261.4653 -52900.6029 308.9390 -88162.0682 -52716.8006 310.3080 -12055.6174 21.1610 456169.9680 17.1901 11.8779 SMD 2481200 -26.2318 -2.13133 -18.6234 0 0 -56.3209 PRESSURE: 2481200 -11941.7 101.171 -538.344 101.171 -11637.1 289.62 -539.988 306.071 -13728.1 GPRESSURE: 2481200 293.966 101.711 -296.745 191.869 389.62 274.608 -320.925 138.59 -1480.8 PRESSAVG: 2481200 665.537 81.1127 -152.175 81.1127 428.296 -19.0234 -155.586 -4.30627 -1090.66 GPRESSAVG: 2481200 666.564 75.2746 -144.201 84.2703 428.365 -21.0064 -154.245 -5.38045 -1090.8 ENERGY: 2481200 6477.8057 12299.4335 5060.8201 244.8206 -113539.5568 1192.7858 1.4928 0.0000 35368.3374 -52894.0609 309.8754 -88262.3983 -52699.4101 309.4894 -12435.6394 -265.7375 455801.0957 1.0576 1.3770 SMD 2481300 -26.3915 -1.4009 -18.3955 0 0 -72.2239 PRESSURE: 2481300 -11566.1 -200.083 78.7857 -200.083 -11990.4 121.022 80.2674 133.722 -12994.6 GPRESSURE: 2481300 427.959 -199.444 6.06057 -35.7648 165.89 84.519 160.872 -12.511 -949.442 PRESSAVG: 2481300 666.558 23.1366 -134.516 23.1366 364.259 33.1105 -136.159 49.9503 -997.883 GPRESSAVG: 2481300 673.512 17.251 -142.426 12.7808 364.752 25.889 -138.906 45.878 -992.463 ENERGY: 2481300 6475.7862 12359.7016 5042.2731 262.1839 -113433.4045 1122.1102 3.2970 0.0000 35308.3206 -52859.7318 309.3495 -88168.0525 -52672.1482 310.0187 -12183.7115 -118.5311 456351.4196 10.9778 15.2669 SMD 2481400 -26.2775 -1.40936 -18.5287 0 0 -63.035 PRESSURE: 2481400 -11613.3 -466.098 -372.088 -466.098 -11506.5 61.9522 -365.49 63.8801 -12169.1 GPRESSURE: 2481400 575.659 -143.452 -133.992 -0.0924756 615.325 355.682 -72.361 109.835 -210.051 PRESSAVG: 2481400 595.334 -96.6789 -105.439 -96.6789 347.694 72.6053 -97.4833 79.8963 -1005.68 GPRESSAVG: 2481400 595.376 -92.1227 -111.173 -87.6208 355.679 73.854 -92.6306 83.201 -1007.43 ENERGY: 2481400 6469.4427 12266.1754 5005.2445 271.6966 -114023.8464 1567.2359 1.4446 0.0000 35504.5899 -52938.0169 311.0691 -88442.6068 -52748.4190 310.6560 -11762.9667 326.9777 455583.6367 -20.8829 -18.7908 SMD 2481500 -26.5716 -1.19371 -18.3824 0 0 -73.2747 PRESSURE: 2481500 -12015.1 -186.639 79.4935 -186.639 -12134.9 -37.4273 94.559 -37.9967 -13583.2 GPRESSURE: 2481500 483.132 -32.1684 46.7092 32.483 304.167 187.102 24.5195 84.6197 -1152.94 PRESSAVG: 2481500 557.705 -43.6237 -141.376 -43.6237 490.722 86.5227 -132.326 86.5739 -1008.49 GPRESSAVG: 2481500 562.668 -32.2171 -138.189 -57.812 488.176 90.4281 -128.744 87.2945 -1004.91 ENERGY: 2481500 6520.2301 12381.2932 5023.8225 249.4908 -113828.3358 1306.8553 1.3852 0.0000 35379.5596 -52965.6991 309.9737 -88345.2587 -52771.0510 310.8473 -12577.7211 -121.8804 455740.8081 13.3118 15.3108 SMD 2481600 -26.6664 -1.46098 -18.1512 0 0 -89.4051 PRESSURE: 2481600 -12183.5 -128.488 -171.101 -128.488 -12169.1 -40.1568 -152.917 -42.7184 -13282.8 GPRESSURE: 2481600 233.082 75.4067 -95.7737 -24.0129 446.275 -39.0088 -118.859 97.0918 -1259.18 PRESSAVG: 2481600 444.878 63.6845 -89.5194 63.6845 535.859 34.7526 -71.8616 33.5094 -909.954 GPRESSAVG: 2481600 440.541 52.5101 -78.7559 73.3004 536.429 31.3868 -69.8438 30.2855 -916.802 ENERGY: 2481600 6443.7876 12368.7089 5001.0243 264.8939 -113634.3207 1239.2904 0.8337 0.0000 35386.2678 -52929.5140 310.0325 -88315.7818 -52740.3480 309.9499 -12545.1414 -193.2737 456488.1473 23.5942 20.0561 SMD 2481700 -26.3711 -1.8152 -18.2109 0 0 -85.3285 PRESSURE: 2481700 -11468.1 -64.3724 -234.128 -64.3724 -11872.4 95.0768 -229.071 96.4116 -13131.2 GPRESSURE: 2481700 753.282 94.3477 -111.032 -11.9214 482.606 -8.85133 -279.933 22.0261 -1257.1 PRESSAVG: 2481700 512.583 21.6076 -118.548 21.6076 469.621 16.0693 -107.129 13.0259 -977.084 GPRESSAVG: 2481700 513.382 21.1014 -115.897 14.9325 460.487 15.3697 -110.582 23.3635 -972.212 ENERGY: 2481700 6462.0758 12458.4723 5047.8779 248.5906 -113570.1487 1234.3405 0.1476 0.0000 35162.2767 -52956.3672 308.0700 -88118.6439 -52773.8978 309.5689 -12157.2371 -7.0699 455770.2985 1.7064 0.5525 SMD 2481800 -26.1808 -1.79287 -18.3476 0 0 -75.9007 PRESSURE: 2481800 -11446.5 -541.842 -346.203 -541.842 -12197.8 103.635 -351.761 109.519 -13313.4 GPRESSURE: 2481800 777.911 -230.143 -72.6728 -305.502 289.295 114.482 -183.962 -21.6207 -1082.01 PRESSAVG: 2481800 694.683 19.5704 -97.6304 19.5704 459.72 -55.5874 -100.579 -52.6666 -1098.32 GPRESSAVG: 2481800 691.537 16.9425 -109.055 21.2325 459.791 -55.8152 -105.23 -69.4011 -1096.13 ENERGY: 2481800 6497.5160 12432.8630 5056.2976 244.2850 -113477.6640 1176.0472 0.1982 0.0000 35262.0975 -52808.3595 308.9446 -88070.4570 -52621.9304 310.2957 -12319.2321 -4.9345 455539.2064 18.6937 18.3979 SMD 2481900 -26.0145 -1.70654 -18.2896 0 0 -80.0006 PRESSURE: 2481900 -12095.1 -759.884 12.771 -759.884 -11649.9 -245.311 7.4337 -235.646 -13329 GPRESSURE: 2481900 404.571 -165.471 49.7091 -252.888 591.046 -254.078 38.4537 -37.1059 -1094.9 PRESSAVG: 2481900 633.898 -82.8153 -5.58143 -82.8153 493.691 -41.2161 -10.6151 -31.9052 -1155.35 GPRESSAVG: 2481900 638.466 -72.3779 1.6356 -74.0725 490.973 -38.6067 -5.61854 -23.6798 -1158.53 ENERGY: 2481900 6578.9256 12449.0386 5024.9026 237.7136 -113861.2716 1242.7134 0.4775 0.0000 35552.2363 -52775.2640 311.4866 -88327.5003 -52585.1428 310.8004 -12357.9660 -33.0956 454379.8432 -9.2522 -9.6983 SMD 2482000 -25.8104 -2.20492 -18.2904 0 0 -80.0135 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2482000 -11803 91.4591 109.641 91.4591 -11749.5 -13.766 109.708 -2.64249 -13375.6 GPRESSURE: 2482000 541.169 151.673 83.1179 90.2728 479.401 6.54334 -105.404 -20.7595 -1147.19 PRESSAVG: 2482000 658.91 -95.9625 2.01279 -95.9625 431.662 -90.7319 -6.21575 -80.2231 -1060.79 GPRESSAVG: 2482000 650.176 -104.695 -1.15389 -102.103 429.28 -87.1543 -4.77161 -71.3854 -1065.11 TIMING: 2482000 CPU: 57742.1, 0.0231386/step Wall: 57742.1, 0.0231386/step, 22.6115 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2482000 6473.1256 12486.0113 4981.1020 273.1539 -113211.8163 1023.6094 0.5727 0.0000 35232.3155 -52741.9260 308.6836 -87974.2415 -52558.3704 310.6791 -12309.3899 -42.2052 455499.5044 9.9262 4.7822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2482000 WRITING COORDINATES TO DCD FILE AT STEP 2482000 WRITING COORDINATES TO RESTART FILE AT STEP 2482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2482000 FINISHED WRITING RESTART VELOCITIES SMD 2482100 -25.7824 -2.19173 -18.3879 0 0 -73.306 PRESSURE: 2482100 -11375.6 24.2884 133.438 24.2884 -11448.5 -223.093 135.68 -211.363 -13132.6 GPRESSURE: 2482100 885.32 159.215 -237.583 83.1894 791.276 -175.404 -37.6677 -99.7159 -1036.93 PRESSAVG: 2482100 588.347 -58.8683 69.5078 -58.8683 479.56 43.7077 74.9049 55.3604 -1078.18 GPRESSAVG: 2482100 592.55 -60.8478 74.4686 -67.209 495.333 43.3043 60.7925 54.5258 -1075.92 ENERGY: 2482100 6438.6599 12327.0396 5022.7104 251.4387 -113418.3468 1218.9778 0.4796 0.0000 35505.8602 -52653.1806 311.0803 -88159.0408 -52462.4337 310.5587 -11985.5472 213.2236 455763.8625 -3.4245 3.9882 SMD 2482200 -26.0215 -1.61559 -18.4085 0 0 -71.944 PRESSURE: 2482200 -11184.5 -328.484 -15.3164 -328.484 -11257.5 -342.108 -22.4561 -339.153 -13343 GPRESSURE: 2482200 1142.13 -186.018 -3.24308 -360.945 768.547 -84.4801 35.2268 -199.199 -953.271 PRESSAVG: 2482200 658.245 9.3432 1.09552 9.3432 573.462 -130.297 0.591892 -122.614 -1251.64 GPRESSAVG: 2482200 661.559 18.3969 -4.49194 10.4665 567.283 -134.093 15.6617 -111.385 -1239.17 ENERGY: 2482200 6534.8321 12532.5100 5001.1455 244.2497 -113790.3225 1359.4101 0.7554 0.0000 35462.3536 -52655.0662 310.6991 -88117.4197 -52475.2346 311.2396 -11928.3247 319.1363 454928.4982 -6.6446 -3.4421 SMD 2482300 -25.7094 -1.68753 -18.137 0 0 -90.8809 PRESSURE: 2482300 -11600.8 -116.084 82.268 -116.084 -11771.1 36.5161 105.495 31.7116 -13329.9 GPRESSURE: 2482300 1013.08 90.0346 202.746 26.5508 396.355 -74.0914 162.832 33.1403 -977.85 PRESSAVG: 2482300 726.172 1.71044 43.4737 1.71044 568.075 -37.42 49.9522 -36.6079 -1309.09 GPRESSAVG: 2482300 720.366 -2.35832 37.4962 9.9536 568.102 -28.2854 51.143 -44.8136 -1316.68 ENERGY: 2482300 6491.5701 12447.3933 5079.4886 252.3749 -113338.3050 1190.8925 1.1179 0.0000 35261.5912 -52613.8764 308.9401 -87875.4676 -52428.4950 311.1038 -12233.9297 143.8621 455772.4452 -4.9468 -9.4054 SMD 2482400 -25.4064 -1.91106 -18.3915 0 0 -73.2634 PRESSURE: 2482400 -11740.1 -48.1703 349.11 -48.1703 -11784.3 -190.932 372.932 -203.872 -13081.8 GPRESSURE: 2482400 548.634 -21.9524 304.618 -163.248 643.919 -269.143 161.693 -111.777 -1186.66 PRESSAVG: 2482400 654.689 -26.3314 114.943 -26.3314 590.734 -170.641 140.261 -177.009 -1231.58 GPRESSAVG: 2482400 653.024 -18.4742 118.06 -40.1546 586.848 -176.622 139.033 -186.718 -1233.31 ENERGY: 2482400 6420.9526 12619.4810 5112.9806 234.1375 -113646.1195 1218.0137 1.2094 0.0000 35366.7760 -52672.5687 309.8617 -88039.3447 -52480.1253 310.6297 -12202.0799 1.9627 455661.7762 4.6150 2.1869 SMD 2482500 -25.8947 -1.87523 -18.1981 0 0 -86.7715 PRESSURE: 2482500 -11375.7 168.645 103.37 168.645 -12153.1 -172.153 106.663 -173.049 -13373.7 GPRESSURE: 2482500 983.335 50.1142 -41.0017 -11.4423 618.6 -104.692 94.4371 -229.224 -1066.7 PRESSAVG: 2482500 646.613 -2.65361 144.772 -2.65361 537.111 -198.918 159.515 -206.378 -1165.14 GPRESSAVG: 2482500 654.362 -17.105 141.354 5.28507 541.86 -210.279 160.444 -202.266 -1165.81 ENERGY: 2482500 6449.8771 12270.5008 5012.2481 234.1259 -113539.1618 1262.3758 0.4667 0.0000 35599.6885 -52709.8789 311.9023 -88309.5674 -52520.5909 310.4211 -12300.8200 178.4133 454510.1735 6.1957 10.1359 SMD 2482600 -25.6242 -1.94629 -18.0753 0 0 -95.3737 PRESSURE: 2482600 -11586.6 217.867 391.518 217.867 -11741.2 -352.287 403.32 -368.76 -13612.2 GPRESSURE: 2482600 850.787 102.679 76.433 135.999 778.307 -178.317 37.6713 -251.714 -1125.19 PRESSAVG: 2482600 729.883 -105.339 -67.4052 -105.339 467.262 -91.1879 -60.2626 -99.1257 -1245.2 GPRESSAVG: 2482600 729.961 -108.193 -71.7153 -98.7382 464.718 -80.2047 -70.6344 -102.335 -1247.25 ENERGY: 2482600 6430.3379 12337.6710 5021.3387 243.4739 -113638.5454 1210.0780 1.3254 0.0000 35745.7245 -52648.5959 313.1818 -88394.3204 -52460.9432 311.9729 -12313.3255 167.9670 454634.3669 -16.0195 -17.5246 SMD 2482700 -25.2435 -1.91219 -18.1672 0 0 -89.0559 PRESSURE: 2482700 -11629.2 239.948 68.2296 239.948 -12540.7 -307.082 74.4478 -331.104 -13456 GPRESSURE: 2482700 677.235 197.016 -113.2 34.6128 100.863 -83.7275 -80.1024 -23.1006 -1137.55 PRESSAVG: 2482700 750.677 48.3744 -49.9903 48.3744 482.324 -161.389 -43.3965 -181.237 -1172.81 GPRESSAVG: 2482700 754.506 48.8936 -44.0371 37.4571 476.444 -168.68 -45.6537 -186.311 -1171.26 ENERGY: 2482700 6451.6740 12465.2698 4976.7824 250.3411 -113484.4299 1127.9893 2.9116 0.0000 35527.8305 -52681.6312 311.2728 -88209.4617 -52505.6910 311.5928 -12541.9918 -119.8168 454490.8245 20.0648 19.8974 SMD 2482800 -25.2134 -1.81464 -18.2764 0 0 -81.5379 PRESSURE: 2482800 -11610.6 27.9372 -284.179 27.9372 -11977.9 -5.15858 -285.65 -21.8289 -12870.1 GPRESSURE: 2482800 662.079 -38.5461 -185.475 13.437 520.614 78.6963 -87.1836 -78.1688 -837.652 PRESSAVG: 2482800 699.36 16.0066 -115.484 16.0066 395.42 -18.0732 -110.866 -38.7432 -1121.68 GPRESSAVG: 2482800 684.408 23.6187 -103.538 19.9272 398.966 -18.5631 -101.237 -27.1145 -1122.28 ENERGY: 2482800 6431.3255 12321.7639 5050.7950 268.3552 -113254.5140 1046.9286 1.4421 0.0000 35394.4164 -52739.4873 310.1039 -88133.9037 -52548.8276 310.4621 -12152.8638 115.0134 455520.4776 -8.9653 -12.9699 SMD 2482900 -25.6611 -2.24819 -18.7986 0 0 -45.331 PRESSURE: 2482900 -11422.6 56.925 -366.627 56.925 -11695.1 -360.93 -378.868 -366.663 -12749.9 GPRESSURE: 2482900 726.613 51.8251 -143.046 130.384 696.401 -298.042 -259.875 -214.439 -833.894 PRESSAVG: 2482900 557.772 7.36625 -65.058 7.36625 441.925 -91.3099 -74.4105 -99.7246 -1077.23 GPRESSAVG: 2482900 564.411 11.9967 -65.9014 9.73419 439.504 -92.0958 -70.4512 -107.12 -1074.79 ENERGY: 2482900 6469.3375 12545.4833 5032.8622 234.9519 -113604.2974 1342.7143 0.6308 0.0000 35302.6234 -52675.6940 309.2996 -87978.3173 -52491.6481 309.9786 -11955.8859 196.3731 454074.2284 -25.8448 -23.6251 SMD 2483000 -25.6891 -2.07353 -18.5135 0 0 -65.2033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2483000 -11905 -56.6231 54.9901 -56.6231 -11902 143.249 54.3948 149.352 -13254.5 GPRESSURE: 2483000 352.743 64.3821 162.068 103.934 473.907 103.227 312.427 235.171 -1295.77 PRESSAVG: 2483000 695.657 95.1284 -95.7911 95.1284 580.906 -21.0685 -102.531 -17.7266 -1258.08 GPRESSAVG: 2483000 694.198 79.8105 -93.5821 108.539 589.201 -18.0663 -111.112 -15.9053 -1247.85 TIMING: 2483000 CPU: 57765.4, 0.0232663/step Wall: 57765.4, 0.0232663/step, 22.7299 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2483000 6489.1592 12447.8052 5042.1890 249.4219 -113517.0837 1172.4011 0.6986 0.0000 35424.4409 -52690.9679 310.3669 -88115.4088 -52507.7503 310.4594 -12353.8472 -156.3739 454152.4226 6.1605 11.8511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2483000 WRITING COORDINATES TO DCD FILE AT STEP 2483000 WRITING COORDINATES TO RESTART FILE AT STEP 2483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2483000 FINISHED WRITING RESTART VELOCITIES SMD 2483100 -25.9836 -1.91 -18.2006 0 0 -87.0187 PRESSURE: 2483100 -11656.1 -14.0534 -384.465 -14.0534 -12186.6 5.45845 -374.434 3.74931 -13222.6 GPRESSURE: 2483100 693.685 119.365 -350.383 106.457 365.053 179.82 -324.886 127.658 -1122.46 PRESSAVG: 2483100 774.6 -19.0694 -162.106 -19.0694 457.404 49.4096 -159.11 50.3525 -1191.03 GPRESSAVG: 2483100 776.811 -18.981 -171.371 -37.3717 448.99 44.8496 -152.299 36.7978 -1198.6 ENERGY: 2483100 6494.4157 12459.0270 5007.0799 260.8202 -113277.1406 1048.2210 0.4848 0.0000 35379.6195 -52627.4725 309.9742 -88007.0920 -52445.3853 310.4281 -12355.1470 -21.2406 454998.9953 13.6570 9.0664 SMD 2483200 -25.9019 -2.09633 -17.931 0 0 -105.818 PRESSURE: 2483200 -11351.5 -405.09 39.0857 -405.09 -11353.7 0.505382 45.9782 -3.79356 -12898.1 GPRESSURE: 2483200 613.466 -89.2679 33.0147 -28.4022 796.518 23.3429 -64.7521 86.0281 -1107.09 PRESSAVG: 2483200 634.765 43.8629 1.90317 43.8629 554.453 -31.0087 5.65547 -34.8895 -1224.77 GPRESSAVG: 2483200 641.136 53.2213 4.95316 51.6388 548.655 -20.8018 -1.36795 -31.1721 -1223.23 ENERGY: 2483200 6481.0498 12366.9606 5053.3344 253.6217 -113508.7325 1353.5705 0.4913 0.0000 35434.3772 -52565.3269 310.4540 -87999.7041 -52386.9962 311.0865 -11867.7747 100.9659 455235.5288 -11.8493 -11.1463 SMD 2483300 -25.676 -2.23758 -17.6622 0 0 -124.565 PRESSURE: 2483300 -11145.6 -151.306 322.191 -151.306 -11796.7 200.737 334.951 191.136 -12792.4 GPRESSURE: 2483300 817.483 -55.9635 232.69 21.1886 406.825 93.3748 211.36 21.4444 -875.297 PRESSAVG: 2483300 704.144 7.47434 23.039 7.47434 443.371 5.14083 29.0253 -2.52797 -1119.12 GPRESSAVG: 2483300 686.817 15.6781 9.13291 0.524655 452.581 12.3771 31.8631 4.41911 -1122.83 ENERGY: 2483300 6448.4992 12229.2804 5005.7987 269.2097 -113374.5661 1174.5915 0.9033 0.0000 35502.8332 -52743.4503 311.0537 -88246.2835 -52551.6716 310.9489 -11911.5721 116.3369 456035.6062 9.4640 5.5218 SMD 2483400 -25.3892 -2.36427 -17.7621 0 0 -117.694 PRESSURE: 2483400 -11477.6 107.624 -198.869 107.624 -11611.8 110.861 -178.593 108.096 -13255.9 GPRESSURE: 2483400 801.038 132.201 -209.898 -33.8446 551.593 67.2251 52.9135 -30.235 -1105.61 PRESSAVG: 2483400 531.483 60.1339 49.2982 60.1339 553.12 24.6718 64.5663 17.5246 -1104.23 GPRESSAVG: 2483400 551.678 44.0058 63.7591 63.5504 558.917 7.00928 58.5649 17.1597 -1108.82 ENERGY: 2483400 6446.0306 12342.3797 5040.2109 247.1652 -113323.8420 1260.0155 0.7861 0.0000 35275.6288 -52711.6253 309.0631 -87987.2541 -52531.1474 310.8413 -12115.0948 82.3418 455846.5920 -6.5428 0.5916 SMD 2483500 -25.7186 -1.75382 -18.2363 0 0 -84.8108 PRESSURE: 2483500 -11435.2 -116.243 -33.562 -116.243 -10912.9 206.677 -13.4572 198.821 -13806.4 GPRESSURE: 2483500 498.39 62.0191 23.4443 77.7025 683.891 191.475 147.5 276.606 -1455.69 PRESSAVG: 2483500 697.971 -16.2189 -107.877 -16.2189 569.978 15.1487 -92.2798 9.52881 -1195.37 GPRESSAVG: 2483500 692.989 -1.94816 -108.214 -22.6002 556.506 23.1563 -80.9045 15.2171 -1179.11 ENERGY: 2483500 6573.2577 12278.8742 5018.3671 243.6428 -113433.7796 1216.0069 1.0548 0.0000 35381.9451 -52720.6310 309.9946 -88102.5761 -52535.3861 310.2869 -12051.4888 -91.1359 455681.0885 24.1927 23.4626 SMD 2483600 -25.6441 -1.48156 -18.5883 0 0 -60.4225 PRESSURE: 2483600 -11451.9 8.80743 143.071 8.80743 -11819.6 16.4257 161.152 11.7296 -13541 GPRESSURE: 2483600 606.978 24.7585 73.6087 181.827 462.695 25.4922 94.6859 -22.9595 -1186.06 PRESSAVG: 2483600 738.011 -54.4861 31.2119 -54.4861 596.341 67.4351 52.2936 60.5947 -1200.98 GPRESSAVG: 2483600 740.874 -62.9019 29.1328 -53.2731 607.642 72.9344 44.5856 52.8444 -1207.76 ENERGY: 2483600 6439.7834 12288.2117 4991.3260 249.2421 -113661.7902 1227.3661 1.2926 0.0000 35676.3141 -52788.2542 312.5737 -88464.5683 -52599.3256 311.4442 -12270.8417 -38.7973 454809.8646 44.4559 46.9201 SMD 2483700 -25.4286 -1.56033 -18.4306 0 0 -71.4515 PRESSURE: 2483700 -11317.4 138.254 -142.468 138.254 -11540.7 42.5352 -128.351 37.215 -12986.3 GPRESSURE: 2483700 971.863 150.147 -166.526 261.92 856.158 44.5635 -156.892 91.7228 -475.168 PRESSAVG: 2483700 697.86 10.6544 -0.504831 10.6544 479.686 32.9161 17.3934 27.8376 -1171.5 GPRESSAVG: 2483700 695.495 9.91337 -4.82818 15.9097 487.161 38.6903 14.077 21.4235 -1173.36 ENERGY: 2483700 6449.0936 12333.8771 5066.4569 256.8917 -113325.3019 1151.3752 1.2252 0.0000 35326.1614 -52740.2209 309.5059 -88066.3823 -52559.5074 310.6323 -11948.1475 450.9510 453676.7864 2.0139 3.0997 SMD 2483800 -25.514 -2.02868 -18.8889 0 0 -39.6816 PRESSURE: 2483800 -11453.9 -259.364 -19.8011 -259.364 -11879.1 -205.982 1.65168 -217.109 -13662.5 GPRESSURE: 2483800 721.002 -116.175 -15.4951 -8.41171 431.395 -110.995 230.13 -78.1309 -1543.41 PRESSAVG: 2483800 654.979 2.79475 -27.6695 2.79475 522.637 26.7859 -12.175 21.5812 -1086.05 GPRESSAVG: 2483800 658.92 9.51785 -17.1647 -2.51655 507.475 13.5732 -4.01847 23.2178 -1086.21 ENERGY: 2483800 6379.0884 12269.4173 5057.5511 247.9961 -113139.5099 898.0967 3.6843 0.0000 35419.0356 -52864.6405 310.3196 -88283.6761 -52668.9587 310.2247 -12331.8352 -130.3376 454543.9502 30.5207 26.7283 SMD 2483900 -25.6248 -1.58982 -18.9484 0 0 -35.6149 PRESSURE: 2483900 -11493.8 -271.81 -74.8244 -271.81 -12194.6 -346.813 -62.8957 -360.819 -13139.7 GPRESSURE: 2483900 692.364 -42.8325 -66.3082 -148.737 196.901 -200.263 -21.7446 -293.671 -970.671 PRESSAVG: 2483900 692.175 -52.7575 31.2009 -52.7575 495.795 -71.7831 47.9745 -85.4786 -1106.58 GPRESSAVG: 2483900 683.836 -48.0351 24.9901 -58.8457 493.357 -73.6376 59.3167 -73.4997 -1109.5 ENERGY: 2483900 6383.2869 12315.4653 5017.6667 257.1740 -113302.1811 1056.4516 3.0041 0.0000 35396.4503 -52872.6821 310.1217 -88269.1324 -52682.2501 309.3313 -12276.0125 -27.1352 453817.5813 27.1316 22.5650 SMD 2484000 -25.6057 -1.38855 -18.7764 0 0 -47.6322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2484000 -11598.5 -18.815 -318.464 -18.815 -12264.1 15.209 -298.163 -4.87072 -13638.6 GPRESSURE: 2484000 451.505 -6.03645 -371.469 -26.3859 209.418 -123.5 -246.986 51.2724 -1293.51 PRESSAVG: 2484000 732.16 38.934 -161.31 38.934 483.891 -54.8016 -140.211 -74.9938 -1155.09 GPRESSAVG: 2484000 729.724 30.4075 -148.375 51.3339 492.291 -54.9542 -151.613 -74.9795 -1149.62 TIMING: 2484000 CPU: 57788.7, 0.0232933/step Wall: 57788.7, 0.0232933/step, 22.7498 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2484000 6374.2681 12211.7326 5088.8384 258.5615 -113209.3341 951.5702 1.8933 0.0000 35441.1579 -52881.3122 310.5134 -88322.4701 -52685.3137 308.9565 -12500.4166 -210.8618 454830.8294 20.3214 24.1325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2484000 WRITING COORDINATES TO DCD FILE AT STEP 2484000 WRITING COORDINATES TO RESTART FILE AT STEP 2484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2484000 FINISHED WRITING RESTART VELOCITIES SMD 2484100 -25.2375 -1.65779 -18.6773 0 0 -54.5884 PRESSURE: 2484100 -11039.6 -231.426 -67.7412 -231.426 -11065.6 -112.094 -63.8395 -121.441 -12715.1 GPRESSURE: 2484100 993.201 -56.8306 -216.998 -49.5924 968.24 105.828 -1.84948 71.1096 -776.714 PRESSAVG: 2484100 826.465 -24.9461 -85.8408 -24.9461 418.122 -30.657 -75.1889 -43.6924 -1216.46 GPRESSAVG: 2484100 825.339 -23.8143 -97.3069 -21.3019 417.807 -16.2892 -81.8734 -51.984 -1221.25 ENERGY: 2484100 6451.0391 12357.6731 5102.2152 257.1091 -113614.6337 1283.7762 0.4392 0.0000 35334.1282 -52828.2537 309.5757 -88162.3819 -52647.4611 310.1636 -11606.7555 394.9089 454028.9439 9.3757 7.2984 SMD 2484200 -24.9681 -1.85261 -18.5878 0 0 -60.8792 PRESSURE: 2484200 -11160.8 -41.4958 -606.475 -41.4958 -11215.2 -73.3646 -608.751 -75.8161 -13330.6 GPRESSURE: 2484200 711.676 -210.706 -372.464 -98.9163 696.95 -77.7836 -227.355 -32.8672 -1060.98 PRESSAVG: 2484200 620.761 -39.8419 -10.3911 -39.8419 524.791 -19.2068 -10.1126 -25.0918 -1189.97 GPRESSAVG: 2484200 628.971 -35.0541 -15.9199 -50.2135 527.172 -34.0164 -0.132823 -28.0461 -1188.34 ENERGY: 2484200 6473.0444 12256.9918 5049.4855 257.8041 -113231.8234 1032.3344 0.4327 0.0000 35368.2737 -52793.4566 309.8748 -88161.7304 -52603.1894 310.3440 -11902.1943 115.8807 454420.9999 -14.8061 -10.7320 LDB: ============= START OF LOAD BALANCING ============== 57837.8 LDB: ============== END OF LOAD BALANCING =============== 57837.8 SMD 2484300 -24.945 -2.52166 -18.4519 0 0 -70.392 PRESSURE: 2484300 -11181.8 188.07 -250.62 188.07 -11695.6 51.6377 -251.706 37.3297 -12840.4 GPRESSURE: 2484300 942.189 280.926 -248.028 6.05821 468.011 35.4163 -271.293 -113.394 -889.762 PRESSAVG: 2484300 669.938 -43.1939 -79.8211 -43.1939 489.459 -21.8311 -82.0016 -30.2845 -1223.43 GPRESSAVG: 2484300 667.418 -58.6143 -70.249 -31.3366 489.864 -16.9179 -80.5503 -38.5367 -1215.81 ENERGY: 2484300 6330.9264 12293.7850 5007.7746 256.7233 -113374.1441 1140.2024 0.9722 0.0000 35457.5625 -52886.1976 310.6571 -88343.7601 -52698.1668 310.3197 -11905.9601 173.4790 454196.3889 -21.3458 -19.5089 LDB: ============= START OF LOAD BALANCING ============== 57840.1 LDB: TIME 57840.1 LOAD: AVG 1.54367 MAX 1.58997 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26239 LDB: TIME 57840.1 LOAD: AVG 1.54367 MAX 1.58997 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26239 LDB: ============== END OF LOAD BALANCING =============== 57840.1 SMD 2484400 -24.7737 -2.33496 -18.5141 0 0 -66.1397 PRESSURE: 2484400 -12107.6 -169.508 -114.076 -169.508 -12063.6 -20.0553 -117.698 -39.1667 -12558.5 GPRESSURE: 2484400 446.383 -166.369 -46.7136 -180.947 558.46 -51.516 -258.393 -222.465 -664.187 PRESSAVG: 2484400 741.264 -4.6171 35.4116 -4.6171 503.847 -149.904 34.6608 -167.068 -1163.24 GPRESSAVG: 2484400 738.292 1.51067 36.8464 -13.6232 508.114 -150.217 31.7385 -145.483 -1174.03 ENERGY: 2484400 6418.3185 12239.2622 5072.5465 251.3437 -113629.5719 1225.5058 0.8991 0.0000 35480.1926 -52941.5035 310.8554 -88421.6961 -52748.7677 309.9207 -12243.2577 113.5519 453527.6097 27.2892 24.1268 SMD 2484500 -24.8626 -1.77932 -18.4439 0 0 -71.0815 PRESSURE: 2484500 -11961 98.492 178.126 98.492 -12040.2 52.7292 171.871 38.5387 -13586.2 GPRESSURE: 2484500 474.081 42.3436 -29.2498 94.9109 265.961 -28.7842 211.406 -62.7374 -1372.58 PRESSAVG: 2484500 687.838 -30.3734 110.629 -30.3734 469.47 -134.203 104.307 -150.301 -1204.64 GPRESSAVG: 2484500 688.128 -18.9727 106.623 -33.854 466.2 -140.505 88.2044 -153.41 -1200.92 ENERGY: 2484500 6465.6496 12336.3244 4930.8077 252.9654 -113338.0822 1009.5228 1.0866 0.0000 35410.4048 -52931.3209 310.2439 -88341.7257 -52746.2226 309.6778 -12529.1248 -210.8459 454696.1915 -15.7781 -15.5321 SMD 2484600 -25.3385 -1.9186 -18.6544 0 0 -56.5277 PRESSURE: 2484600 -11140.3 -259.509 -242.412 -259.509 -11267.1 -47.0036 -240.623 -59.1541 -13043.6 GPRESSURE: 2484600 1129.78 -110.419 -92.6739 17.9067 773.528 83.4374 -81.8714 -122.961 -734.77 PRESSAVG: 2484600 795.531 -61.954 7.19575 -61.954 409.76 -56.903 4.71576 -67.6425 -1045.97 GPRESSAVG: 2484600 792.902 -73.0382 11.8052 -56.0623 410.732 -35.6057 19.467 -71.6151 -1052.67 ENERGY: 2484600 6429.9909 12425.1679 4991.1338 244.0555 -113881.8064 1525.3425 0.9642 0.0000 35297.2427 -52967.9090 309.2525 -88265.1516 -52793.3549 310.6006 -11816.9842 389.5110 453419.3018 53.1086 50.3205 SMD 2484700 -25.0753 -1.64073 -18.2911 0 0 -81.8382 PRESSURE: 2484700 -12048.7 4.51922 36.9376 4.51922 -11760 87.6105 45.5352 75.4031 -13251.2 GPRESSURE: 2484700 392.318 36.0146 31.1857 27.1609 438.649 94.4061 243.346 -12.4428 -1061.28 PRESSAVG: 2484700 660.721 -50.7474 41.4317 -50.7474 473.313 -41.2178 50.6848 -56.0206 -1248.81 GPRESSAVG: 2484700 662.485 -46.8983 35.7728 -46.9284 472.513 -51.6245 57.3911 -59.8442 -1242.62 ENERGY: 2484700 6483.4132 12296.1787 5013.6019 225.7530 -113378.9963 1005.0486 0.9159 0.0000 35441.5405 -52912.5445 310.5167 -88354.0851 -52723.9611 310.4974 -12353.2907 -76.7722 454185.7556 -38.2574 -35.8725 SMD 2484800 -25.0319 -2.26354 -18.0801 0 0 -96.5711 PRESSURE: 2484800 -11393.7 24.1813 106.617 24.1813 -11721.4 -265.532 112.695 -271.549 -13550.4 GPRESSURE: 2484800 752.235 96.1939 155.486 -14.946 307.698 -82.957 -136.328 -217.794 -1385.62 PRESSAVG: 2484800 717.809 -20.225 100.552 -20.225 427.729 -85.1018 108.226 -94.5305 -1095.82 GPRESSAVG: 2484800 722.15 -22.6206 109.012 -24.6516 425.848 -93.111 85.143 -87.3762 -1087.77 ENERGY: 2484800 6510.4411 12343.7191 5000.1689 237.3883 -113468.3200 1017.2438 2.1189 0.0000 35452.0511 -52905.1889 310.6088 -88357.2399 -52716.3960 310.1932 -12221.8439 -108.5639 453801.5741 16.5733 20.0776 SMD 2484900 -25.0095 -2.99689 -17.8523 0 0 -112.465 PRESSURE: 2484900 -11868.2 200.6 145.15 200.6 -11687.1 212.801 151.645 214.196 -12949.9 GPRESSURE: 2484900 599.169 217.486 94.1836 181.053 513.587 369.477 95.6267 171.624 -846.023 PRESSAVG: 2484900 696.566 -86.6509 -13.0686 -86.6509 456.256 87.6702 -7.30813 86.2544 -1145.22 GPRESSAVG: 2484900 694.94 -77.8693 -26.5535 -88.6061 463.658 96.0149 0.254155 79.3288 -1140.43 ENERGY: 2484900 6594.8673 12434.2138 5030.3915 261.9680 -113647.3795 1254.6336 1.1213 0.0000 35150.8245 -52919.3595 307.9697 -88070.1841 -52739.0992 311.4781 -12168.4054 88.9110 453982.2635 2.5346 6.0557 SMD 2485000 -25.0678 -2.20407 -17.7395 0 0 -120.373 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2485000 -12170.1 -156.247 0.165527 -156.247 -12120.8 348.369 9.38574 335.286 -13495.2 GPRESSURE: 2485000 587.747 -57.9909 120.13 -105.917 313.367 187.059 -7.28399 270.847 -1179.92 PRESSAVG: 2485000 650.111 63.3568 3.56874 63.3568 519.602 40.0259 13.6888 34.241 -1154.98 GPRESSAVG: 2485000 662.162 57.7338 3.20373 70.9758 510.213 36.5944 26.2104 29.7199 -1163.18 TIMING: 2485000 CPU: 57811.9, 0.023235/step Wall: 57811.9, 0.023235/step, 22.6864 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2485000 6445.0253 12392.6494 4996.2093 244.1519 -113628.9689 1224.7235 0.6650 0.0000 35324.1228 -53001.4218 309.4880 -88325.5446 -52812.3422 310.7922 -12595.3773 -92.9344 454885.4654 4.9101 3.0645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2485000 WRITING COORDINATES TO DCD FILE AT STEP 2485000 WRITING COORDINATES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART VELOCITIES SMD 2485100 -25.1133 -2.24747 -17.7905 0 0 -116.899 PRESSURE: 2485100 -11915 -196.347 -12.337 -196.347 -12024.1 207.506 -9.12699 198.385 -13153.6 GPRESSURE: 2485100 615.048 125.675 13.7655 102.352 741.287 54.4428 59.5779 255.911 -922.275 PRESSAVG: 2485100 601.709 11.2594 75.8609 11.2594 394.049 -1.33472 83.6861 -14.8503 -1025.21 GPRESSAVG: 2485100 594.517 5.36042 82.9975 16.6709 398.314 -6.7384 75.9285 -7.42788 -1029.13 ENERGY: 2485100 6433.8564 12257.2125 5008.5224 251.3005 -113426.2063 1224.7747 0.7405 0.0000 35279.3810 -52970.4182 309.0960 -88249.7993 -52776.2672 309.8673 -12364.2407 144.6864 453754.8380 -9.8184 -12.0987 SMD 2485200 -25.346 -3.01318 -18.103 0 0 -95.2563 PRESSURE: 2485200 -12054.9 -166.175 -116.702 -166.175 -12077.8 107.414 -119.382 101.691 -13467.5 GPRESSURE: 2485200 414.935 -40.3229 -87.5311 192.665 423.982 101.741 -33.6409 142.851 -1261.68 PRESSAVG: 2485200 649.371 30.785 28.3659 30.785 452.034 119.9 26.7766 110.545 -1102.29 GPRESSAVG: 2485200 645.707 44.096 32.2073 23.5848 445.67 122.822 21.9224 109.838 -1103.66 ENERGY: 2485200 6466.6202 12357.4232 4971.6017 260.9463 -113380.9481 1208.1827 1.3188 0.0000 35094.6636 -53020.1916 307.4776 -88114.8552 -52838.2287 309.4286 -12533.3668 -140.9203 454464.9940 -0.2943 -4.0936 SMD 2485300 -25.0856 -2.53874 -17.4967 0 0 -137.452 PRESSURE: 2485300 -11756.7 -174.936 1.69424 -174.936 -11708.3 365.236 -5.18835 343.428 -13448.5 GPRESSURE: 2485300 706.975 53.0347 -88.5761 -54.7404 768.14 190.782 10.97 249.448 -1110.69 PRESSAVG: 2485300 654.671 45.972 62.9398 45.972 373.391 15.9797 56.455 2.03221 -1063.13 GPRESSAVG: 2485300 652.29 28.2461 54.385 44.8465 381.749 19.7609 63.2522 7.3958 -1063.5 ENERGY: 2485300 6539.8959 12315.9735 5019.3726 250.9684 -113226.8621 952.0020 1.9342 0.0000 35014.5715 -53132.1442 306.7759 -88146.7156 -52956.0251 309.5094 -12304.5286 121.4736 454012.5594 -11.6907 -9.8191 SMD 2485400 -25.219 -2.10969 -16.8338 0 0 -183.58 PRESSURE: 2485400 -11570.1 222.333 169.941 222.333 -11966.6 370.376 170.237 342.448 -13167.4 GPRESSURE: 2485400 743.625 303.844 71.9167 248.159 351.254 314.597 2.4962 316.499 -1039.59 PRESSAVG: 2485400 702.332 116.721 33.3399 116.721 337.129 77.5752 28.8876 51.9657 -1080.21 GPRESSAVG: 2485400 705.5 128.718 37.6291 111.477 342.638 70.3173 32.8162 44.8207 -1083.1 ENERGY: 2485400 6442.5646 12256.9449 5030.1524 255.7322 -113673.5838 1168.0820 1.8829 0.0000 35336.0696 -53182.1553 309.5927 -88518.2249 -52992.0435 308.9692 -12234.7333 18.4296 453244.7091 -13.5814 -11.6529 SMD 2485500 -25.6705 -1.79943 -17.2884 0 0 -152.064 PRESSURE: 2485500 -11762 -74.8279 63.7898 -74.8279 -12027.6 274.224 58.3134 260.43 -13385.5 GPRESSURE: 2485500 440.819 100.198 -1.21171 -108.278 337.401 99.6088 -6.92589 196.13 -1438.7 PRESSAVG: 2485500 758.634 -85.8093 90.7281 -85.8093 404.349 139.675 86.0283 122.007 -1139.86 GPRESSAVG: 2485500 756.174 -80.757 88.7166 -88.1751 406.176 145.919 79.2204 120.667 -1140.08 ENERGY: 2485500 6417.3416 12329.3237 5041.4527 232.2096 -113477.6455 966.8614 1.0918 0.0000 35278.2840 -53211.0805 309.0864 -88489.3646 -53021.3101 309.0720 -12391.7118 -220.1607 453261.6228 7.7063 7.4229 SMD 2485600 -25.4538 -1.61069 -17.9043 0 0 -109.341 PRESSURE: 2485600 -11480.6 151.089 353.237 151.089 -11559.6 18.7394 347.428 6.57822 -12794.8 GPRESSURE: 2485600 1089.04 223.016 275.642 258.36 927.258 135.245 262.412 -233.066 -797.958 PRESSAVG: 2485600 722.387 2.99174 54.6464 2.99174 392.699 41.1095 48.6333 29.4816 -1122.46 GPRESSAVG: 2485600 716.814 -2.77353 59.0924 6.69825 394.876 42.8437 48.4396 25.6807 -1119.59 ENERGY: 2485600 6453.2133 12233.5258 4993.3377 248.6260 -113547.6805 1235.9397 0.7074 0.0000 35151.9657 -53230.3648 307.9797 -88382.3305 -53036.8662 308.5417 -11945.0059 406.1124 453818.8071 -2.4564 -2.6330 SMD 2485700 -25.0262 -1.95935 -18.3597 0 0 -77.7658 PRESSURE: 2485700 -11524.3 -26.5636 121.334 -26.5636 -12681 37.9031 104.096 32.036 -13179.1 GPRESSURE: 2485700 720.822 124.604 130.859 -10.6044 92.2287 32.591 83.5401 83.2627 -1192.52 PRESSAVG: 2485700 649.933 45.948 52.8024 45.948 376.354 32.7439 41.0656 23.6505 -1075.92 GPRESSAVG: 2485700 655.441 35.4982 51.1715 48.0377 371.557 29.3108 51.5663 25.6365 -1071.9 ENERGY: 2485700 6395.5117 12253.7024 4997.6776 252.1309 -113536.0634 1041.8992 0.9902 0.0000 35307.5565 -53286.5950 309.3429 -88594.1515 -53092.7023 308.4817 -12461.4581 -126.4890 453593.5517 -16.5443 -14.9689 SMD 2485800 -24.6886 -2.07938 -19.1103 0 0 -25.688 PRESSURE: 2485800 -11658.7 -59.0902 5.49841 -59.0902 -12288.8 171.827 -16.4578 167.346 -12713.8 GPRESSURE: 2485800 748.491 59.2018 116.071 -28.505 302.316 110.956 -24.5899 30.0693 -790.865 PRESSAVG: 2485800 709.976 -59.9404 15.7055 -59.9404 447.791 38.603 -5.54635 33.6544 -1106.31 GPRESSAVG: 2485800 701.337 -55.2005 18.814 -57.3884 452.97 30.3788 -13.6483 42.6147 -1112.64 ENERGY: 2485800 6347.1567 12358.3966 5026.1536 252.3162 -113591.3954 1070.0149 1.1866 0.0000 35293.0633 -53243.1075 309.2159 -88536.1708 -53053.3983 308.8611 -12220.4189 86.6472 453092.8863 17.1537 13.8882 SMD 2485900 -24.4692 -2.07505 -19.5551 0 -0 5.15006 PRESSURE: 2485900 -11703.7 -70.9166 -332.581 -70.9166 -11892.2 58.6933 -342.946 55.3777 -12649.8 GPRESSURE: 2485900 690.651 -29.6379 -24.4176 64.4735 510.705 17.1766 -269.026 -180.72 -717.895 PRESSAVG: 2485900 573.03 59.0538 -127.109 59.0538 346.201 30.2153 -139.581 27.1031 -951.979 GPRESSAVG: 2485900 582.182 55.094 -127.956 52.6188 336.397 38.7469 -142.127 20.8327 -949.932 ENERGY: 2485900 6372.4626 12399.2368 5011.8056 257.6688 -113621.3983 1208.6356 0.2385 0.0000 35109.0296 -53262.3208 307.6035 -88371.3504 -53074.7841 308.4802 -12081.8851 161.1536 453795.6492 -10.9159 -10.4507 SMD 2486000 -24.3702 -1.58491 -19.2379 0 0 -16.9616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2486000 -12221 149.747 -274.562 149.747 -12551.8 372.679 -281.763 359.887 -13756.8 GPRESSURE: 2486000 127.984 44.5644 -109.218 113.619 46.6756 236.309 -68.0787 230.598 -1746.78 PRESSAVG: 2486000 638.117 26.3016 -115.596 26.3016 323.987 31.582 -127.277 22.0838 -874.133 GPRESSAVG: 2486000 639.701 23.611 -117.78 28.9952 327.383 31.263 -124.259 26.241 -874.434 TIMING: 2486000 CPU: 57835, 0.0231409/step Wall: 57835, 0.0231409/step, 22.5881 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2486000 6527.8635 12311.3043 4977.4636 251.0973 -113434.9977 1011.9542 0.9555 0.0000 35117.2655 -53237.0939 307.6756 -88354.3594 -53054.0347 309.0765 -12843.1958 -524.0385 454009.1105 29.3237 30.8832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2486000 WRITING COORDINATES TO DCD FILE AT STEP 2486000 WRITING COORDINATES TO RESTART FILE AT STEP 2486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2486000 FINISHED WRITING RESTART VELOCITIES SMD 2486100 -24.6003 -1.33748 -19.5444 0 -0 4.26307 PRESSURE: 2486100 -11382.1 306.483 62.7935 306.483 -11860.9 -119.925 53.3419 -130.319 -13400.6 GPRESSURE: 2486100 851.114 126.299 153.846 126.542 563.942 -53.313 11.9897 -77.3792 -948.334 PRESSAVG: 2486100 730.265 169.453 -37.1468 169.453 375.147 65.9134 -44.3057 52.2132 -1082.9 GPRESSAVG: 2486100 718.757 186.252 -27.643 166.25 370.437 65.2561 -44.7018 43.5647 -1079.61 ENERGY: 2486100 6461.4362 12374.4358 5008.8909 253.8359 -113396.8822 963.9530 0.5502 0.0000 35123.1418 -53210.6384 307.7271 -88333.7802 -53029.6433 308.6089 -12214.5201 155.5739 453784.3560 7.5039 3.1957 SMD 2486200 -25.2185 -1.43627 -19.9255 0 -0 30.6777 PRESSURE: 2486200 -11316.3 323.452 -155.545 323.452 -11811.6 58.8121 -158.624 55.0621 -13856 GPRESSURE: 2486200 891.929 28.0035 -143.563 -166.158 806.77 -18.7206 -90.5348 48.6862 -1351.66 PRESSAVG: 2486200 637.798 124.886 -26.6702 124.886 536.959 1.59504 -33.9774 -5.18778 -1118.84 GPRESSAVG: 2486200 638.784 121.647 -31.6302 132.728 543.123 0.60498 -28.0423 -2.19765 -1119 ENERGY: 2486200 6444.9645 12392.0282 5040.5649 239.0466 -113701.6510 1237.0326 0.8423 0.0000 35154.4610 -53192.7109 308.0015 -88347.1718 -53005.5348 309.4874 -12327.9578 115.6789 454322.7261 18.6386 20.9683 SMD 2486300 -25.1475 -1.70103 -20.0012 0 -0 35.868 PRESSURE: 2486300 -10945.3 458.323 -44.0805 458.323 -11864.6 -191.069 -46.4545 -178.636 -13849.7 GPRESSURE: 2486300 1153.18 252.388 -97.4992 -4.15379 630.841 -249.901 -92.986 -320.247 -1305.98 PRESSAVG: 2486300 742.351 100.248 7.05835 100.248 494.376 132.864 4.30385 138.665 -1298.29 GPRESSAVG: 2486300 738.626 98.1599 -0.280962 98.3717 488.543 134.216 -1.3322 139.37 -1299.29 ENERGY: 2486300 6416.5393 12238.4962 5051.3907 237.2498 -113844.5657 1309.5212 1.3739 0.0000 35394.9736 -53195.0209 310.1087 -88589.9945 -53010.1631 309.5182 -12219.8211 159.3472 453387.4570 -20.5214 -24.0410 SMD 2486400 -24.233 -1.66152 -19.6137 0 -0 8.87585 PRESSURE: 2486400 -11309.3 -79.128 120.317 -79.128 -11477.9 120.39 116.125 119.439 -13913.3 GPRESSURE: 2486400 857.166 45.2826 -170.918 -23.4883 663.334 97.3592 192.807 182.447 -1523.68 PRESSAVG: 2486400 815.983 22.2671 -54.4496 22.2671 492.347 85.5495 -59.6984 90.5782 -1262.9 GPRESSAVG: 2486400 826.153 21.9627 -47.1896 35.0375 485.345 79.2433 -57.7581 97.319 -1267.61 ENERGY: 2486400 6308.1513 12377.9421 5054.8783 238.5104 -113700.0331 1154.7924 1.1590 0.0000 35475.1347 -53089.4648 310.8111 -88564.5996 -52901.9930 309.7000 -12233.5020 -1.0593 455178.6848 15.1446 14.6276 SMD 2486500 -24.628 -1.78064 -19.7796 0 -0 20.3284 PRESSURE: 2486500 -10838.8 -147.91 -34.0897 -147.91 -11297.4 210.085 -37.6341 203.93 -13320.7 GPRESSURE: 2486500 905.9 -21.4942 32.5971 33.5689 756.141 241.041 -79.7534 154.782 -987.525 PRESSAVG: 2486500 811.469 9.65622 -107.761 9.65622 429.373 92.44 -113.077 89.1157 -1231.95 GPRESSAVG: 2486500 812.494 10.8878 -115.235 -12.4551 430.784 107.2 -105.08 79.0462 -1223.02 ENERGY: 2486500 6351.0803 12356.3538 5083.3993 239.0802 -113733.8917 1410.6635 1.0711 0.0000 35172.2647 -53119.9786 308.1575 -88292.2434 -52930.3686 309.4252 -11818.9314 224.8388 454666.5595 2.9649 6.7516 SMD 2486600 -25.1417 -1.38201 -19.7164 0 -0 15.8665 PRESSURE: 2486600 -11231.3 -102.982 -61.9648 -102.982 -11518 138.025 -73.6588 142.297 -13951.3 GPRESSURE: 2486600 881.432 97.1475 47.1225 108.691 678.549 86.296 -39.3195 -24.5728 -1705.23 PRESSAVG: 2486600 954.268 -104.308 0.0764679 -104.308 309.148 87.4067 -6.15171 86.4158 -1245.56 GPRESSAVG: 2486600 958.503 -107.825 -1.84599 -92.3592 321.551 78.0953 -14.55 80.6411 -1247.54 ENERGY: 2486600 6428.8692 12310.1455 5043.0221 244.1591 -113856.1390 1304.9921 0.7808 0.0000 35430.2540 -53093.9162 310.4178 -88524.1702 -52912.1094 309.3683 -12233.5502 -48.4168 454593.7133 5.9533 10.8394 SMD 2486700 -24.804 -0.540278 -20.0321 0 -0 37.7359 PRESSURE: 2486700 -11354.3 -420.904 -405.944 -420.904 -11710.2 498.241 -405.447 501.916 -13640.3 GPRESSURE: 2486700 966.966 -55.9047 -158.074 -395.153 486.241 284.134 -319.951 318.718 -1225.06 PRESSAVG: 2486700 733.659 -66.8188 -96.9443 -66.8188 524.61 149.444 -105.364 154.517 -1283.78 GPRESSAVG: 2486700 728.173 -63.3528 -94.0056 -66.7231 518.298 157.908 -98.3643 148.835 -1275.25 ENERGY: 2486700 6479.9785 12314.6530 5018.6368 263.6340 -113779.7587 1390.1645 0.5185 0.0000 35258.9653 -53053.2081 308.9171 -88312.1734 -52868.2312 309.7673 -12234.9408 76.0499 455171.3598 -8.5033 -9.5933 SMD 2486800 -24.896 -0.996191 -19.8594 0 -0 25.6651 PRESSURE: 2486800 -11400.4 -221.549 -218.93 -221.549 -12328 314.94 -226.096 313.205 -14417.7 GPRESSURE: 2486800 614.599 20.322 -339.919 -139.078 -85.2735 114.608 -77.036 201.854 -1872.69 PRESSAVG: 2486800 905.776 -74.899 -72.3023 -74.899 475.529 169.677 -78.4245 170.356 -1303.02 GPRESSAVG: 2486800 907.711 -68.981 -69.4562 -82.4634 477.466 157.987 -77.7482 185.279 -1313.14 ENERGY: 2486800 6499.5998 12328.9433 5067.7503 257.4294 -113270.5107 895.3759 0.1247 0.0000 35167.6256 -53053.6615 308.1169 -88221.2872 -52863.2324 309.4996 -12715.3846 -447.7885 455908.4150 26.0938 24.0109 SMD 2486900 -25.5368 -1.13773 -19.8229 0 -0 23.0591 PRESSURE: 2486900 -11332.8 -503.548 -141.692 -503.548 -11906.4 17.888 -156.338 17.8266 -14024.4 GPRESSURE: 2486900 768.975 -201.604 -71.5234 -223.092 654.723 -114.74 -125.995 -131.219 -1329.86 PRESSAVG: 2486900 774.887 -76.5139 -93.2573 -76.5139 461.824 147.681 -104.659 145.072 -1241.83 GPRESSAVG: 2486900 768.598 -77.1472 -96.3213 -72.8344 461.24 154.086 -95.3702 150.757 -1241.98 ENERGY: 2486900 6410.5998 12440.4144 4990.3364 231.8795 -113855.6570 1327.3725 0.4560 0.0000 35424.0220 -53030.5763 310.3632 -88454.5983 -52845.6574 309.9557 -12421.2218 31.2783 454524.2785 -1.7062 -4.0464 SMD 2487000 -24.8773 -1.06647 -20.1753 0 -0 47.4758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2487000 -11271.4 -296.696 122.467 -296.696 -11890.2 105.689 116.952 106.759 -14008.7 GPRESSURE: 2487000 892.703 -194.038 -22.2462 -131.393 350.207 -103.971 -168.406 -90.488 -1694.11 PRESSAVG: 2487000 847.928 -82.7406 60.7404 -82.7406 537.433 185.191 49.7379 187.815 -1327.43 GPRESSAVG: 2487000 850.127 -90.0751 69.8409 -75.2262 538.789 177.129 36.271 177.598 -1332.06 TIMING: 2487000 CPU: 57858.3, 0.0232385/step Wall: 57858.3, 0.0232385/step, 22.6769 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2487000 6485.5808 12381.8418 5064.8483 245.5495 -113528.7814 1161.3626 0.6783 0.0000 35234.9460 -52953.9741 308.7067 -88188.9201 -52763.3370 310.0461 -12390.1107 -150.3990 455502.9999 19.3109 18.9529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2487000 WRITING COORDINATES TO DCD FILE AT STEP 2487000 WRITING COORDINATES TO RESTART FILE AT STEP 2487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2487000 FINISHED WRITING RESTART VELOCITIES SMD 2487100 -24.3236 -0.653691 -20.6917 0 -0 83.2856 PRESSURE: 2487100 -11833.9 -434.639 -90.4028 -434.639 -12077.4 1.21131 -97.0942 1.73933 -13335.5 GPRESSURE: 2487100 414.815 -267.833 -195.664 -127.366 186.978 -45.9562 -322.153 -75.3763 -1268.14 PRESSAVG: 2487100 707.376 -203.78 64.0999 -203.78 485.687 176.87 59.8501 176.223 -1223.41 GPRESSAVG: 2487100 710.15 -201.886 70.2817 -204.666 482.836 179.368 63.48 180.07 -1220.55 ENERGY: 2487100 6514.4767 12144.4210 5097.1896 252.3290 -113160.9716 938.9892 0.6268 0.0000 35267.1582 -52945.7812 308.9889 -88212.9393 -52754.9219 309.8070 -12415.6054 -222.1145 455431.8419 -10.1168 -9.1883 SMD 2487200 -24.4427 -1.00224 -20.3242 0 -0 57.6831 PRESSURE: 2487200 -11504.5 -742.098 -357.281 -742.098 -11890.4 461.119 -377.553 468.996 -13414.3 GPRESSURE: 2487200 934.991 -441.104 -151.588 -332.944 327.801 275.782 -193.578 281.868 -1167.26 PRESSAVG: 2487200 678.832 -115.031 -38.773 -115.031 507.222 113.464 -53.214 118.059 -1083.05 GPRESSAVG: 2487200 684.11 -107.762 -53.8457 -122.127 508.453 120.825 -53.7398 121.632 -1084.61 ENERGY: 2487200 6568.0487 12349.2749 5010.2288 241.1551 -113497.2747 1173.9265 1.3667 0.0000 35276.6312 -52876.6428 309.0719 -88153.2740 -52696.8002 309.6800 -12269.7179 31.8443 455215.5183 34.3353 35.9854 SMD 2487300 -25.3529 -1.54979 -19.737 0 -0 16.8167 PRESSURE: 2487300 -11594.7 -198.354 -213.833 -198.354 -11701.7 144.549 -230.82 150.808 -12521.4 GPRESSURE: 2487300 629.999 -10.7182 102.54 50.5611 602.282 58.1559 10.2082 190.816 -424.801 PRESSAVG: 2487300 705.895 -78.5995 -161.577 -78.5995 415.629 153.476 -183.194 162.195 -1204.25 GPRESSAVG: 2487300 705.486 -74.7832 -161.032 -75.7912 418.126 146.308 -173.977 161.544 -1207.3 ENERGY: 2487300 6522.8538 12189.2827 5020.8057 251.1059 -113625.9979 1369.6033 1.3926 0.0000 35322.4733 -52948.4807 309.4735 -88270.9540 -52769.2927 309.5883 -11939.2638 269.1601 455466.8785 -27.5744 -27.8958 SMD 2487400 -26.4685 -1.54419 -19.3272 0 0 -11.7255 PRESSURE: 2487400 -11769.9 140.575 -465.865 140.575 -11965.3 171.75 -474.541 185.814 -13678.9 GPRESSURE: 2487400 435.012 64.0768 -217.106 16.5315 45.889 151.803 -315.508 312.958 -1546.84 PRESSAVG: 2487400 744.628 -77.5833 -51.1283 -77.5833 548.502 210.391 -63.3764 221.178 -1265.74 GPRESSAVG: 2487400 741.356 -80.9849 -44.0643 -85.6368 551.2 211.552 -69.6974 218.279 -1260.47 ENERGY: 2487400 6419.8903 12411.1084 5038.2281 241.9056 -113455.0984 1093.5214 1.7624 0.0000 35323.2960 -52925.3861 309.4808 -88248.6821 -52735.7399 310.0881 -12471.3743 -355.3134 456443.9405 9.1303 10.6962 SMD 2487500 -26.8546 -1.26825 -18.9099 0 0 -40.7922 PRESSURE: 2487500 -12195.3 -268.582 -330.223 -268.582 -11529.8 103.418 -328.951 117.21 -13524.9 GPRESSURE: 2487500 414.599 -38.551 -63.2794 8.30536 596.16 202.886 -176.478 362.768 -1280.77 PRESSAVG: 2487500 632.564 33.5865 -123.149 33.5865 537.465 149.83 -131.074 165.571 -1204.77 GPRESSAVG: 2487500 639.079 28.9688 -133.637 43.2818 534.583 151.574 -131.186 161.52 -1202.81 ENERGY: 2487500 6470.7897 12347.0994 5041.1227 251.1140 -113415.2961 1243.4157 1.7422 0.0000 35114.9034 -52945.1090 307.6549 -88060.0124 -52759.9172 309.4494 -12416.6738 -90.0051 456789.0811 -11.5789 -9.7163 SMD 2487600 -26.485 -1.2749 -18.8511 0 0 -44.9432 PRESSURE: 2487600 -12174.5 -56.8606 -222.384 -56.8606 -12256.3 220.089 -227.868 230.479 -14093.4 GPRESSURE: 2487600 429.246 -176.471 -166.386 33.5614 41.0121 144.292 -157.217 255.154 -1633.24 PRESSAVG: 2487600 659.984 44.6135 45.6898 44.6135 497.075 98.7295 52.2354 100.568 -1202.67 GPRESSAVG: 2487600 658.911 53.3477 52.2011 39.869 483.417 100.301 38.2364 98.2274 -1205.96 ENERGY: 2487600 6540.3316 12280.1127 5018.2839 242.9341 -113350.6869 1183.5662 1.7550 0.0000 35104.7587 -52978.9447 307.5661 -88083.7034 -52793.8826 308.7406 -12841.3803 -387.6598 456131.2953 -15.2021 -21.2097 SMD 2487700 -26.0944 -1.29467 -19.1042 0 0 -27.4281 PRESSURE: 2487700 -11951.5 131.928 -72.6143 131.928 -11827.7 219.523 -80.3527 225.953 -13475 GPRESSURE: 2487700 684.323 -145.623 153.213 -107.568 568.799 -79.4318 97.6644 82.3185 -1117.2 PRESSAVG: 2487700 774.617 48.1159 -26.4328 48.1159 561.258 33.6705 -36.2663 40.9806 -1313.48 GPRESSAVG: 2487700 772.892 41.9508 -20.8845 46.4271 557.714 35.0835 -27.5619 42.8359 -1324.14 ENERGY: 2487700 6440.6665 12269.1302 5011.5810 242.3705 -113494.9063 1160.8860 1.5715 0.0000 35399.4009 -52969.2998 310.1475 -88368.7007 -52782.2168 309.3961 -12418.0699 45.3072 455337.7747 7.4649 2.1545 SMD 2487800 -25.9763 -1.33156 -19.5402 0 -0 2.79601 PRESSURE: 2487800 -11873.7 102.875 -20.7029 102.875 -11930.9 -343.134 -15.0916 -335.174 -13259.4 GPRESSURE: 2487800 529.13 109.059 -141.012 -21.7107 219.115 -154.719 56.9191 -334.804 -1387.4 PRESSAVG: 2487800 680.894 30.6769 18.7174 30.6769 440.897 42.2609 19.1699 50.3881 -1155.54 GPRESSAVG: 2487800 673.755 31.9695 14.8067 36.3184 446.86 41.99 16.2897 60.0742 -1148.53 ENERGY: 2487800 6328.3894 12289.4653 5015.1391 252.4417 -113311.1839 1129.5534 1.9882 0.0000 35240.2851 -53053.9217 308.7535 -88294.2067 -52870.3142 309.3344 -12354.6572 -213.0518 454979.6537 -11.2488 -9.3056 SMD 2487900 -25.873 -1.28991 -19.7185 0 -0 15.1119 PRESSURE: 2487900 -11571.8 281.815 -223.966 281.815 -11312.2 -26.5819 -225.689 -14.7477 -13325.3 GPRESSURE: 2487900 620.771 -106.427 -143.594 61.9687 598.922 -114.269 -139.735 -73.9565 -1274.12 PRESSAVG: 2487900 721.454 -28.1495 -82.3578 -28.1495 480.867 33.0756 -75.0073 41.2621 -1227.4 GPRESSAVG: 2487900 722.238 -24.1393 -85.5947 -41.4176 479.654 27.5508 -75.7553 43.5378 -1220.13 ENERGY: 2487900 6538.0316 12282.8439 5000.1206 242.0297 -113672.9294 1293.6701 1.4942 0.0000 35202.6104 -53112.1288 308.4234 -88314.7392 -52928.3262 308.7723 -12069.7741 -18.1438 455075.0401 -8.3604 -6.0802 SMD 2488000 -25.6494 -1.04812 -19.7466 0 -0 16.9958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2488000 -11183.9 194.061 -162.305 194.061 -11219.7 -291.849 -174.837 -283.03 -12962.3 GPRESSURE: 2488000 921.962 -123.075 -54.412 206.871 617.517 -133.773 -121.926 -230.473 -926.834 PRESSAVG: 2488000 764.33 95.9806 -55.3017 95.9806 451.246 48.2103 -55.6098 59.5372 -1186.72 GPRESSAVG: 2488000 763.371 83.9014 -54.1586 98.2042 456.869 46.4913 -46.955 52.9853 -1182.92 TIMING: 2488000 CPU: 57881.5, 0.0232137/step Wall: 57881.5, 0.0232137/step, 22.6462 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2488000 6447.3448 12258.8518 5022.1788 248.4605 -113812.5886 1421.4142 1.4452 0.0000 35310.7925 -53102.1008 309.3712 -88412.8932 -52910.3436 309.5229 -11788.6506 204.2151 455344.8588 9.6198 12.4407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2488000 WRITING COORDINATES TO DCD FILE AT STEP 2488000 WRITING COORDINATES TO RESTART FILE AT STEP 2488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2488000 FINISHED WRITING RESTART VELOCITIES SMD 2488100 -25.302 -1.26506 -19.6348 0 -0 9.16068 PRESSURE: 2488100 -11304.8 -449.433 -404.977 -449.433 -11304.9 -234.772 -426.448 -230.671 -13042.7 GPRESSURE: 2488100 720.148 -233.507 -187.974 -95.0969 430.691 -266.668 -212.987 -61.3441 -989.557 PRESSAVG: 2488100 669.149 -49.7645 -33.2835 -49.7645 457.404 -89.5128 -52.1883 -81.9875 -1135.98 GPRESSAVG: 2488100 674.582 -36.0093 -30.471 -51.5392 450.715 -87.3983 -58.9577 -84.6552 -1140.12 ENERGY: 2488100 6391.5624 12242.5927 4937.3821 239.5614 -113450.9881 1099.4035 1.1998 0.0000 35360.9267 -53178.3596 309.8104 -88539.2863 -52991.0472 309.0503 -11884.1393 53.7608 455843.6437 -3.1438 -4.9401 SMD 2488200 -25.2229 -1.77027 -20.0868 0 -0 40.495 PRESSURE: 2488200 -11798.2 80.5059 -28.2012 80.5059 -11894.9 105.101 -53.0069 109.764 -12784.3 GPRESSURE: 2488200 404.085 146.484 -216.216 261.621 261.999 89.2894 -246.682 -8.055 -894.836 PRESSAVG: 2488200 655.378 60.3291 -66.8668 60.3291 511.784 -43.8388 -92.2778 -42.4378 -1161.85 GPRESSAVG: 2488200 659.289 61.5156 -71.0864 64.8753 518.179 -40.7797 -95.0757 -33.8488 -1166.67 ENERGY: 2488200 6447.5696 12369.3704 4991.5447 262.2048 -113336.1931 897.9052 1.2318 0.0000 35166.1431 -53200.2236 308.1039 -88366.3667 -53012.4339 308.8245 -12159.1549 -76.2505 455188.6659 1.7689 3.6004 LDB: ============= START OF LOAD BALANCING ============== 57930.5 LDB: ============== END OF LOAD BALANCING =============== 57930.5 SMD 2488300 -25.3769 -1.9079 -19.9337 0 -0 29.7874 PRESSURE: 2488300 -11860.1 -122.032 -50.4706 -122.032 -12255.3 449.876 -75.868 463.083 -13131.3 GPRESSURE: 2488300 649.641 -132.959 9.42544 -53.6024 344.929 276.588 -127.209 139.627 -890.592 PRESSAVG: 2488300 629.442 12.0479 -19.6784 12.0479 520.155 -9.6979 -45.6692 -1.01396 -1130.99 GPRESSAVG: 2488300 636.296 8.4116 -16.0221 5.1054 525.769 -7.82721 -48.3099 4.37971 -1129.8 ENERGY: 2488300 6499.5383 12375.9088 5014.8793 264.1894 -113312.0574 823.3044 1.9789 0.0000 35139.2709 -53192.9875 307.8684 -88332.2583 -53003.5054 309.3765 -12415.5365 34.6592 455039.1950 6.2022 10.7566 LDB: ============= START OF LOAD BALANCING ============== 57932.8 LDB: TIME 57932.8 LOAD: AVG 1.54326 MAX 1.62038 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26042 LDB: TIME 57932.8 LOAD: AVG 1.54326 MAX 1.62038 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26042 LDB: ============== END OF LOAD BALANCING =============== 57932.8 SMD 2488400 -25.6077 -1.10252 -20.1226 0 -0 42.8402 PRESSURE: 2488400 -11934.3 146.666 -124.555 146.666 -12462.9 278.487 -133.854 283.415 -13565.2 GPRESSURE: 2488400 379.697 112.388 -113.749 74.8907 9.40379 250.001 -65.6949 254.969 -1286.66 PRESSAVG: 2488400 649.253 66.3089 39.6074 66.3089 540.273 117.507 20.7051 128.431 -1106.55 GPRESSAVG: 2488400 646.748 59.6779 40.8782 81.5456 531.372 112.901 32.6711 122.744 -1101.98 ENERGY: 2488400 6322.3707 12216.6558 4967.9130 255.0011 -113537.6253 1097.7698 1.2243 0.0000 35418.6690 -53258.0215 310.3163 -88676.6905 -53064.5216 309.6681 -12654.1303 -299.1855 456165.0812 27.6598 25.3786 SMD 2488500 -25.3811 -0.806615 -20.4743 0 -0 67.2086 PRESSURE: 2488500 -11973.9 -205.295 -1.50348 -205.295 -12262.4 201.949 -3.82655 209.406 -13701.4 GPRESSURE: 2488500 240.223 -365.807 -29.0072 -149.38 30.0118 45.2359 -64.6512 97.9258 -1454.5 PRESSAVG: 2488500 718.247 -63.4187 -6.01409 -63.4187 443.996 89.2205 -16.9447 94.181 -1130.52 GPRESSAVG: 2488500 711.622 -60.2999 -6.63549 -64.1167 443.723 84.2602 -32.7082 92.1523 -1133.88 ENERGY: 2488500 6426.9414 12289.8884 4948.2221 245.6419 -113286.5966 1147.2406 1.3240 0.0000 34959.8025 -53267.5356 306.2960 -88227.3381 -53075.8773 308.6074 -12645.9063 -394.7563 456929.2882 10.5752 7.1550 SMD 2488600 -25.0415 -1.18191 -20.6898 0 -0 82.1126 PRESSURE: 2488600 -11916.5 78.0927 -9.95567 78.0927 -11860 -3.53178 -21.3078 8.71718 -13897.2 GPRESSURE: 2488600 779.396 -10.1578 -30.5496 -121.39 786.521 181.136 -167.451 -19.4755 -1371 PRESSAVG: 2488600 682.996 25.1029 -0.681116 25.1029 447.359 47.5855 -10.4178 56.039 -1224.89 GPRESSAVG: 2488600 686.835 27.5545 -6.03899 20.0584 457.067 53.9064 0.698015 56.8813 -1223.71 ENERGY: 2488600 6420.0136 12445.1132 4960.6565 220.0715 -113714.5107 1185.9577 0.9311 0.0000 35280.5172 -53201.2499 309.1059 -88481.7671 -53014.7606 308.3798 -12557.8983 64.9712 455616.2715 -31.5102 -26.6043 SMD 2488700 -25.3031 -1.4491 -20.5228 0 -0 70.4345 PRESSURE: 2488700 -11395.4 88.8538 324.899 88.8538 -11470.1 84.7216 318.733 94.2285 -13737.9 GPRESSURE: 2488700 703.147 -80.3872 160.13 185.188 555.391 130.312 214.881 45.6167 -1395.95 PRESSAVG: 2488700 671.938 57.7218 -77.1799 57.7218 616.141 83.6697 -86.6974 94.0746 -1267.01 GPRESSAVG: 2488700 666.152 58.2009 -64.5474 58.6404 610.744 79.5665 -96.932 94.6289 -1270.53 ENERGY: 2488700 6482.6634 12321.4796 4989.3193 246.2467 -113649.2106 1167.0819 0.3732 0.0000 35290.9304 -53151.1162 309.1972 -88442.0466 -52970.5407 309.9002 -12201.1411 -45.8036 454457.5708 7.0244 2.1209 SMD 2488800 -25.5741 -1.56145 -20.3993 0 -0 61.7885 PRESSURE: 2488800 -11374.8 300.928 -50.8805 300.928 -11746.6 -387.149 -59.1872 -388.95 -12989.2 GPRESSURE: 2488800 818.413 51.012 63.4291 181.062 704.995 -145.927 91.8384 -272.641 -710.608 PRESSAVG: 2488800 736.418 12.6799 124.573 12.6799 532.305 -23.8324 116.822 -19.7041 -1235.5 GPRESSAVG: 2488800 729.887 3.08345 113.653 12.4293 531.654 -16.8144 113.395 -11.0407 -1230.4 ENERGY: 2488800 6312.5245 12277.4108 5009.5922 244.2069 -113596.8071 1289.5223 0.3272 0.0000 35348.6296 -53114.5935 309.7027 -88463.2232 -52920.4874 309.4755 -12036.8474 270.9331 454319.1493 11.0751 10.3807 SMD 2488900 -25.5773 -1.2086 -20.4941 0 -0 68.303 PRESSURE: 2488900 -11477.5 -250.344 -159.932 -250.344 -11181.1 -186.751 -178.929 -192.223 -12947.8 GPRESSURE: 2488900 735.849 -173.39 -13.4757 -106.166 1066.5 140.658 -66.1912 101.418 -659.843 PRESSAVG: 2488900 687.122 -62.0179 -98.2243 -62.0179 479.269 25.6981 -108.087 20.9476 -1230.2 GPRESSAVG: 2488900 697.656 -50.9813 -80.8372 -64.1984 476.887 23.3024 -102.904 7.71814 -1224.52 ENERGY: 2488900 6450.4704 12230.5307 5012.3777 249.4555 -113988.5271 1477.8385 0.7741 0.0000 35495.0599 -53072.0203 310.9856 -88567.0801 -52891.1766 309.1910 -11868.7991 380.8348 454120.1956 -21.2697 -16.6605 SMD 2489000 -25.5515 -1.21061 -20.4723 0 -0 66.7226 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2489000 -11502.9 -399.439 -331.379 -399.439 -11414.1 -493.985 -342.357 -500.927 -12783.5 GPRESSURE: 2489000 461.238 -256.372 -205.906 -287.102 517.994 -331.262 -397.158 -232.431 -791.909 PRESSAVG: 2489000 778.409 -35.8969 -32.4759 -35.8969 421.939 77.703 -49.313 71.4198 -1192.04 GPRESSAVG: 2489000 770.481 -30.7428 -45.8494 -29.5036 424.058 74.5387 -49.5782 75.2258 -1198.98 TIMING: 2489000 CPU: 57904.8, 0.0232742/step Wall: 57904.8, 0.0232742/step, 22.6988 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2489000 6445.1884 12402.5450 4984.1272 247.0025 -113600.3655 1246.2905 0.5835 0.0000 35347.4271 -52927.2013 309.6922 -88274.6284 -52739.5162 310.8157 -11900.1515 62.4410 455873.1298 2.7683 -1.4819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2489000 WRITING COORDINATES TO DCD FILE AT STEP 2489000 WRITING COORDINATES TO RESTART FILE AT STEP 2489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2489000 FINISHED WRITING RESTART VELOCITIES SMD 2489100 -25.0818 -1.16934 -20.7636 0 -0 86.8871 PRESSURE: 2489100 -11958.9 102.262 8.23311 102.262 -11910.2 -152.636 -1.14294 -148.373 -13655.3 GPRESSURE: 2489100 315.741 281.426 10.0446 227.038 234.553 39.7451 -18.2539 -39.8774 -1163.79 PRESSAVG: 2489100 676.971 30.0627 -154.252 30.0627 576.045 -82.6028 -165.955 -84.8709 -1168.84 GPRESSAVG: 2489100 684.204 28.1665 -162.01 26.3172 577.407 -76.5025 -165.832 -86.897 -1169.4 ENERGY: 2489100 6468.6862 12398.2469 4951.1745 253.2443 -113624.9606 1281.4572 1.6318 0.0000 35397.2888 -52873.2309 310.1290 -88270.5197 -52682.1829 310.7670 -12508.1472 -204.4972 456208.1137 28.0602 30.7374 SMD 2489200 -24.7862 -1.37688 -20.3848 0 -0 60.5002 PRESSURE: 2489200 -11664.5 -333.242 15.2408 -333.242 -11246.7 -104.787 15.4602 -94.0804 -13557.2 GPRESSURE: 2489200 576.792 -239.336 50.0991 -278.123 620.607 -167.815 -77.2414 -216.991 -1167.63 PRESSAVG: 2489200 612.614 -110.96 -80.4638 -110.96 538.577 -26.6754 -82.3277 -17.0373 -1116.14 GPRESSAVG: 2489200 613.293 -110.15 -76.2399 -119.312 534.966 -35.9621 -81.1137 -12.3399 -1109.79 ENERGY: 2489200 6404.0203 12350.0517 5042.0285 266.4552 -113486.3610 1349.0441 1.5310 0.0000 35168.5211 -52904.7091 308.1247 -88073.2301 -52717.9094 309.7156 -12156.1334 9.9235 456687.9880 11.6845 12.8228 SMD 2489300 -24.6866 -2.17384 -20.3348 0 -0 56.9576 PRESSURE: 2489300 -11339.2 -209.518 106.573 -209.518 -11455.3 -208.104 99.8478 -194.957 -13287.9 GPRESSURE: 2489300 971.786 39.0197 -26.9842 -77.3337 756.54 -237.547 37.6844 -151.897 -954.325 PRESSAVG: 2489300 663.907 -130.602 54.7954 -130.602 593.261 -22.0641 47.4951 -10.7647 -1156.97 GPRESSAVG: 2489300 662.918 -128.865 57.0592 -130.002 600.637 -14.5635 56.9888 -14.5529 -1164.76 ENERGY: 2489300 6367.0066 12216.9365 5028.6588 249.4084 -113765.2448 1551.5726 1.8612 0.0000 35515.5686 -52834.2321 311.1653 -88349.8008 -52647.5047 311.1611 -12027.4682 258.0003 455132.9105 33.4008 32.9303 SMD 2489400 -24.7559 -2.3709 -20.2505 0 -0 51.0325 PRESSURE: 2489400 -11496.9 -143.704 349.034 -143.704 -12204.8 -226.322 358.826 -217.768 -13784 GPRESSURE: 2489400 632.445 76.5066 269.097 -15.2042 132.25 -114.974 265.144 -138.667 -1481.41 PRESSAVG: 2489400 723.903 -59.8722 -5.10295 -59.8722 508.926 -18.4305 -6.88987 -5.8314 -1206.32 GPRESSAVG: 2489400 720.457 -63.9722 -3.22121 -52.5825 506.05 -20.0898 -12.9783 -5.01231 -1206.32 ENERGY: 2489400 6432.2341 12404.7046 5043.4731 256.2548 -113230.5761 1134.9781 1.3195 0.0000 35126.3383 -52831.2735 307.7551 -87957.6119 -52646.2590 310.2053 -12495.2247 -238.9057 456395.2680 8.8359 6.7291 SMD 2489500 -24.9857 -1.98735 -20.046 0 -0 36.7557 PRESSURE: 2489500 -11435.4 -447.976 80.7996 -447.976 -11840 -86.8396 89.5073 -77.7763 -13340.8 GPRESSURE: 2489500 657.292 -157.394 -6.46568 -196.542 451.597 -66.4448 128.418 80.1073 -1096.82 PRESSAVG: 2489500 689.989 -67.6366 34.4125 -67.6366 544.48 -12.421 40.8555 -2.37051 -1148.51 GPRESSAVG: 2489500 686.414 -53.296 35.2358 -76.0953 539.374 -11.2132 38.2424 4.14314 -1144.45 ENERGY: 2489500 6445.5865 12304.5481 5037.0307 259.3710 -113412.7607 1297.5232 0.8075 0.0000 35202.1304 -52865.7633 308.4192 -88067.8937 -52687.8791 310.1791 -12205.4063 4.0234 456368.3737 28.6518 27.1139 SMD 2489600 -24.7231 -1.59999 -20.3156 0 -0 55.4163 PRESSURE: 2489600 -11307.8 -392.74 242.116 -392.74 -11638.5 100.215 260.057 101.879 -13667.9 GPRESSURE: 2489600 1020.18 -160.834 255.001 -148.911 640.697 0.581911 287.419 -61.0129 -1132.33 PRESSAVG: 2489600 577.029 -89.7195 123.281 -89.7195 538.405 23.2089 134.24 25.4943 -1161.7 GPRESSAVG: 2489600 583.052 -109.86 115.003 -78.7638 539.581 24.0628 140.09 9.48813 -1162.82 ENERGY: 2489600 6357.2009 12321.6555 4990.0343 252.9534 -113477.6644 1343.4004 1.0139 0.0000 35380.6219 -52830.7842 309.9830 -88211.4061 -52642.2570 309.6373 -12204.7324 176.1851 456065.9342 -15.4229 -13.3950 SMD 2489700 -24.9943 -1.24016 -20.5331 0 -0 70.4575 PRESSURE: 2489700 -11699.4 -266.996 104.567 -266.996 -11334.9 -252.147 103.899 -252.238 -12893.9 GPRESSURE: 2489700 857.937 -62.386 30.2929 -303.977 1012.18 -234.148 -6.77822 -214.244 -620.544 PRESSAVG: 2489700 703.618 -66.8771 104.764 -66.8771 459.859 -61.3526 118.243 -61.1278 -1129.37 GPRESSAVG: 2489700 697.977 -63.7926 109.79 -78.5398 466.758 -67.335 112.602 -42.4389 -1129.44 ENERGY: 2489700 6410.9921 12265.3998 5002.5479 247.1901 -113557.1666 1544.9006 0.5478 0.0000 35240.9062 -52844.6821 308.7589 -88085.5883 -52658.1014 309.7394 -11976.0854 416.5234 454533.9636 11.3682 11.7639 SMD 2489800 -24.6405 -1.3572 -20.5619 0 -0 72.3923 PRESSURE: 2489800 -11712.3 132.899 68.2322 132.899 -12283 7.59561 67.9475 13.8675 -13854.4 GPRESSURE: 2489800 622.727 129.112 119.495 14.8437 53.9579 -203.497 146.69 -146.709 -1721.96 PRESSAVG: 2489800 788.693 41.1642 123.298 41.1642 439.02 -20.7033 119.579 -18.4348 -1200.59 GPRESSAVG: 2489800 793.777 30.9433 132.049 48.8478 435.101 -20.0549 115.354 -23.4249 -1206.43 ENERGY: 2489800 6443.2670 12224.4457 5023.6274 242.8625 -113162.9240 953.4916 0.5481 0.0000 35400.6690 -52874.0127 310.1586 -88274.6817 -52688.9296 309.2608 -12616.5623 -348.4241 455523.8191 9.0421 7.4831 SMD 2489900 -24.565 -1.31452 -20.5885 0 -0 74.1663 PRESSURE: 2489900 -10835 15.8136 -95.3939 15.8136 -11739 372.746 -94.0359 376.565 -12978.5 GPRESSURE: 2489900 1183.01 -29.276 95.7895 -13.9915 470.967 55.7955 -99.4823 321.118 -898.334 PRESSAVG: 2489900 675.081 18.3141 -22.8548 18.3141 312.597 119.536 -18.4443 125.589 -1040.5 GPRESSAVG: 2489900 681.314 34.8612 -27.4019 3.67346 307.951 123.936 -15.1533 128.747 -1051.59 ENERGY: 2489900 6466.9115 12263.5074 4954.5554 262.5342 -113365.7841 1269.1859 0.9168 0.0000 35264.8375 -52883.3353 308.9686 -88148.1729 -52703.0085 309.7673 -11850.8292 251.8814 454995.1802 -17.6066 -20.7746 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2490000 -24.7057 -1.97448 -20.0753 0 -0 38.4422 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2490000 -11194.1 5.88634 0.304156 5.88634 -11503 319.977 -3.31001 321.441 -12805.8 GPRESSURE: 2490000 751.976 -106.13 17.6603 -202.577 542.925 69.0283 -29.4596 139.586 -940.497 PRESSAVG: 2490000 737.848 38.3726 59.1172 38.3726 399.984 88.5196 57.1484 91.4824 -1066.64 GPRESSAVG: 2490000 735.076 34.875 52.6986 42.3313 403.978 85.572 61.5079 82.9953 -1066.43 TIMING: 2490000 CPU: 57928, 0.0232135/step Wall: 57928, 0.0232135/step, 22.6332 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490000 6344.0745 12361.1850 5022.2566 250.5540 -113294.5615 1239.8151 0.4237 0.0000 35175.1775 -52901.0750 308.1830 -88076.2525 -52716.2468 309.2572 -11834.3061 118.1347 455492.0044 23.7321 24.2089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2490000 WRITING COORDINATES TO DCD FILE AT STEP 2490000 WRITING COORDINATES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART VELOCITIES SMD 2490100 -24.9665 -1.97676 -19.7967 0 -0 19.0159 PRESSURE: 2490100 -11089 303.069 -371.035 303.069 -11771.3 -295.476 -368.882 -290.279 -13370.7 GPRESSURE: 2490100 833.049 166.984 -89.1466 50.4209 512.57 -445.607 -257.061 -175.07 -1299.73 PRESSAVG: 2490100 740.03 41.3296 20.0065 41.3296 419.125 -12.323 25.9391 -10.1087 -1215.48 GPRESSAVG: 2490100 741.452 29.645 27.5287 53.9052 423.244 -2.55611 24.3142 -3.94842 -1207.24 ENERGY: 2490100 6335.1463 12340.7390 4952.4736 251.0966 -113484.6489 1223.8774 0.4614 0.0000 35416.5906 -52964.2640 310.2981 -88380.8546 -52774.4994 309.6885 -12076.9839 15.2963 454839.7641 -18.7759 -14.1816 SMD 2490200 -24.7658 -1.92075 -19.878 0 -0 24.5929 PRESSURE: 2490200 -11367.2 226.254 -126.677 226.254 -11937.7 234.156 -130.217 243.841 -13091.2 GPRESSURE: 2490200 910.173 -38.8583 13.822 4.10322 589.744 -21.8813 -0.295574 141.505 -1005.75 PRESSAVG: 2490200 700.99 52.5058 29.5227 52.5058 413.81 28.5264 33.3126 34.8622 -1134.65 GPRESSAVG: 2490200 703.933 50.7921 40.5105 50.1433 419.52 22.7237 23.655 26.492 -1129.91 ENERGY: 2490200 6362.5140 12200.6352 5029.9903 256.4432 -113589.9197 1407.7803 0.6429 0.0000 35289.0421 -53042.8717 309.1806 -88331.9138 -52858.9456 309.7436 -12132.0301 164.7213 454352.4400 -6.6160 -2.1527 SMD 2490300 -24.9913 -1.3829 -20.1312 0 -0 42.1171 PRESSURE: 2490300 -11801.1 114.443 10.5349 114.443 -12267.4 -46.3794 21.8204 -46.1025 -13689.2 GPRESSURE: 2490300 259.516 13.0625 -18.1382 -69.1901 -114.269 -129.901 -26.1182 98.1583 -1419.13 PRESSAVG: 2490300 752.114 64.3976 -16.0455 64.3976 395.466 71.7598 -12.4819 76.4708 -1199.82 GPRESSAVG: 2490300 744.857 68.9497 -40.3809 59.1693 384.033 67.6685 -2.92292 79.4907 -1198.71 ENERGY: 2490300 6374.1707 12341.5301 5014.4971 250.6311 -113369.4898 1116.8490 0.3909 0.0000 35213.7333 -53057.6875 308.5208 -88271.4208 -52878.9117 309.5884 -12585.8932 -424.6290 455295.2471 -17.4135 -23.2723 SMD 2490400 -24.7103 -1.36621 -20.5462 0 -0 70.8804 PRESSURE: 2490400 -11427.6 -231.934 -106.73 -231.934 -11518.3 332.72 -99.9323 330.119 -13245.7 GPRESSURE: 2490400 693.173 25.3562 -165.699 -33.7125 342.786 108.579 -118.976 404.768 -1068.75 PRESSAVG: 2490400 701.861 13.2509 -6.60367 13.2509 396.035 19.1459 3.43485 19.5782 -1195.28 GPRESSAVG: 2490400 703.372 22.3282 -1.58087 22.8677 396.349 19.7702 3.69866 20.283 -1190.12 ENERGY: 2490400 6375.8813 12263.2644 5003.7563 225.8534 -113510.1501 1396.0480 1.0233 0.0000 35222.6862 -53021.6371 308.5993 -88244.3233 -52836.4329 309.7320 -12063.8743 -10.9308 455911.8528 -32.4602 -30.1324 SMD 2490500 -24.6499 -1.64147 -20.2603 0 -0 50.9475 PRESSURE: 2490500 -11147.4 171.611 -236.252 171.611 -11565.3 438.364 -226.766 441.11 -13724.9 GPRESSURE: 2490500 1190.41 118.29 -77.7918 196.771 759.48 411.687 168.331 279.031 -1340.12 PRESSAVG: 2490500 784.637 53.6403 38.9134 53.6403 412.918 41.9437 46.6552 41.8702 -1291 GPRESSAVG: 2490500 786.097 45.5538 47.4641 54.2142 421.715 42.0366 43.6145 43.8745 -1300.29 ENERGY: 2490500 6366.3224 12260.4669 5014.1498 247.3110 -113408.8903 1203.9596 0.9651 0.0000 35264.9055 -53050.8100 308.9692 -88315.7155 -52867.8248 309.7796 -12145.8609 203.2576 455510.3277 -31.1483 -30.8251 SMD 2490600 -24.7138 -1.62142 -20.2687 0 -0 51.4657 PRESSURE: 2490600 -11728 400.442 -480.887 400.442 -11930.3 323.936 -472.673 318.664 -13457.1 GPRESSURE: 2490600 860.321 98.6957 -17.8553 223.43 458.32 225.477 18.5555 313.06 -1164.41 PRESSAVG: 2490600 762.351 136.844 -98.8758 136.844 442.705 96.0395 -86.8979 96.2673 -1223.49 GPRESSAVG: 2490600 755.492 141.879 -93.9991 124.681 435.206 88.1266 -79.8049 93.9465 -1220.08 ENERGY: 2490600 6395.3337 12278.5328 5019.6825 238.3124 -113927.9459 1466.2328 1.2991 0.0000 35452.8881 -53075.6645 310.6162 -88528.5526 -52896.2616 309.3230 -12371.7893 51.4098 454894.3714 -6.1460 -9.7927 SMD 2490700 -24.6999 -1.73051 -20.038 0 -0 35.3637 PRESSURE: 2490700 -11105.9 92.6769 -111.277 92.6769 -11772.1 108.504 -100.652 105.406 -13580.2 GPRESSURE: 2490700 915.237 115.83 -52.259 178.493 233.555 -117.118 -168.694 32.9298 -1363.35 PRESSAVG: 2490700 871 81.5193 -105.245 81.5193 365.019 -33.9025 -99.1866 -36.8256 -1242.94 GPRESSAVG: 2490700 872.737 78.4814 -113.266 99.751 371.841 -33.0642 -103.547 -42.0671 -1247.09 ENERGY: 2490700 6434.2382 12268.7290 5020.6241 235.8787 -113777.7572 1423.8768 0.8140 0.0000 35248.2323 -53145.3641 308.8231 -88393.5964 -52969.0306 309.4451 -12152.7184 -71.5180 456168.2453 -2.3073 -0.8360 SMD 2490800 -24.6222 -1.76248 -20.2044 0 -0 46.8553 PRESSURE: 2490800 -11490.8 7.40813 -163.438 7.40813 -11616.2 335.795 -158.509 340.288 -13320.1 GPRESSURE: 2490800 779.091 168.217 -86.7587 65.2327 472.978 198.345 83.1284 206.922 -1291.34 PRESSAVG: 2490800 740.068 139.956 -106.831 139.956 387.865 87.7217 -99.9233 87.6117 -1166.17 GPRESSAVG: 2490800 753.466 144.568 -105.366 132.352 385.092 92.4474 -98.1276 92.6404 -1161.44 ENERGY: 2490800 6388.0689 12340.1551 5068.9903 269.6642 -113902.4414 1356.5588 0.8921 0.0000 35367.2324 -53110.8797 309.8657 -88478.1121 -52924.8410 310.0094 -12142.3555 -13.0907 455434.0905 -12.7445 -7.6264 SMD 2490900 -24.3642 -1.68065 -20.3114 0 -0 54.2218 PRESSURE: 2490900 -11132 553.03 -102.33 553.03 -12242 477.038 -91.7818 478.833 -13739.8 GPRESSURE: 2490900 900.66 483.422 -34.7269 298.703 240.574 326.854 103.224 320.054 -1399.2 PRESSAVG: 2490900 820.97 170.218 3.6423 170.218 368.293 49.6121 6.86662 52.621 -1189.18 GPRESSAVG: 2490900 811.062 176.048 -5.7876 155.743 370.5 53.1511 8.34243 52.3982 -1188.1 ENERGY: 2490900 6400.9354 12228.6505 5062.2425 244.4691 -113750.5249 1259.9822 1.3102 0.0000 35436.2526 -53116.6825 310.4704 -88552.9351 -52928.8890 309.5522 -12371.2653 -85.9880 455389.4830 0.0265 -2.1780 SMD 2491000 -24.6916 -1.32016 -19.9652 0 -0 30.1006 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2491000 -11148.9 -104.673 -147.806 -104.673 -11839 31.2515 -130.467 24.8218 -13448.8 GPRESSURE: 2491000 1206.82 -112.613 -36.3772 -93.0317 615.944 4.11268 -21.3864 175.354 -1067.87 PRESSAVG: 2491000 844.233 76.1119 -69.4358 76.1119 315.083 0.346515 -55.5701 0.7453 -1084.77 GPRESSAVG: 2491000 838.283 66.2313 -56.8869 79.0629 311.07 -3.49211 -63.17 1.44717 -1083.95 TIMING: 2491000 CPU: 57951.2, 0.0231998/step Wall: 57951.2, 0.0231998/step, 22.6134 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2491000 6506.4426 12238.0988 5033.4980 237.1303 -113893.1883 1551.9545 1.8051 0.0000 35262.5604 -53061.6987 308.9486 -88324.2591 -52880.1936 309.5434 -12145.5914 251.6331 454804.0101 24.8486 21.8010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2491000 WRITING COORDINATES TO DCD FILE AT STEP 2491000 WRITING COORDINATES TO RESTART FILE AT STEP 2491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2491000 FINISHED WRITING RESTART VELOCITIES SMD 2491100 -25.265 -1.42076 -20.2087 0 -0 46.9484 PRESSURE: 2491100 -11764.7 382.848 -144.972 382.848 -11653.3 545.873 -127.377 523.102 -13399.8 GPRESSURE: 2491100 664.486 187.785 -98.6525 266.131 309.169 434.686 -92.1523 205.396 -940.516 PRESSAVG: 2491100 715.398 90.062 81.9554 90.062 371.93 183.281 100.317 168.943 -1094.86 GPRESSAVG: 2491100 728.846 89.3026 79.8954 95.7637 371.399 180.926 90.8008 173.087 -1100.73 ENERGY: 2491100 6363.9940 12201.4118 5013.3305 242.4294 -113649.6108 1386.8193 2.2814 0.0000 35451.5321 -52987.8124 310.6043 -88439.3445 -52803.8270 309.6253 -12272.5863 11.0464 455831.9471 -2.5090 -0.1612 SMD 2491200 -25.4608 -1.07348 -20.1684 0 -0 44.0775 PRESSURE: 2491200 -11659.7 390.485 -185.249 390.485 -11508.9 -21.0632 -157.677 -32.1218 -13572.5 GPRESSURE: 2491200 683.462 193.01 -348.488 266.028 690.886 -54.9715 -110.584 -156.485 -1176.18 PRESSAVG: 2491200 681.763 53.1867 -4.57641 53.1867 508.713 47.2532 19.0379 31.4928 -1235.12 GPRESSAVG: 2491200 678.108 54.6362 -0.994402 51.4964 504.307 52.7406 24.6635 20.083 -1232.65 ENERGY: 2491200 6425.6247 12198.3616 5014.1963 256.1003 -113771.0224 1523.5667 1.9625 0.0000 35360.1092 -52991.1011 309.8033 -88351.2103 -52808.6753 310.2886 -12247.0594 66.0557 455465.7833 -14.8819 -16.7438 SMD 2491300 -25.0942 -1.33226 -20.3241 0 -0 54.8259 PRESSURE: 2491300 -11945.1 70.8214 156.183 70.8214 -12088.8 75.1552 167.197 70.8498 -13538.4 GPRESSURE: 2491300 186.554 -156.031 -99.5817 -222.562 126.518 -2.00964 160.199 268.393 -1520.67 PRESSAVG: 2491300 595.152 -7.26402 28.5164 -7.26402 510.219 31.3217 48.4595 24.8374 -1201.51 GPRESSAVG: 2491300 591.905 -10.1388 19.9385 -9.40255 516.766 18.7112 45.6818 31.8789 -1210.47 ENERGY: 2491300 6472.4260 12128.0299 5048.1326 246.6569 -113228.4872 1066.0952 1.4969 0.0000 35223.2298 -53042.4200 308.6040 -88265.6497 -52850.7266 309.5124 -12524.1142 -402.5319 456592.7289 -32.0449 -33.9316 SMD 2491400 -24.8661 -1.24989 -20.3351 0 -0 55.5173 PRESSURE: 2491400 -11117.9 350.873 -158.224 350.873 -11580.2 -388.602 -139.955 -394.312 -13438.3 GPRESSURE: 2491400 1108.43 160.273 10.7797 140.584 657.063 -246.328 -124.388 -235.398 -1266.49 PRESSAVG: 2491400 771.684 -109.145 -13.0936 -109.145 462.486 -70.0645 0.795672 -72.5358 -1176.37 GPRESSAVG: 2491400 774.593 -98.1052 -13.8241 -107.061 461.407 -51.7935 3.71077 -74.6443 -1176.25 ENERGY: 2491400 6341.9389 12389.6411 5031.6412 234.9673 -113695.2100 1425.6223 1.8878 0.0000 35225.8891 -53043.6222 308.6273 -88269.5113 -52860.5639 309.2425 -12045.4510 166.3348 455491.3248 19.2650 19.9163 SMD 2491500 -25.0023 -2.02426 -20.3282 0 -0 54.9744 PRESSURE: 2491500 -11690.3 266.711 -22.7133 266.711 -12180.5 -393.953 4.15555 -402.686 -13209.6 GPRESSURE: 2491500 604.885 147.048 84.4114 201.48 157.732 -257.326 191.539 -160.028 -1089.86 PRESSAVG: 2491500 887.901 83.9286 80.7238 83.9286 431.543 -65.7037 104.859 -75.4052 -1292.59 GPRESSAVG: 2491500 887.606 65.8474 93.2809 88.0021 434.875 -79.3314 107.9 -64.8167 -1273.37 ENERGY: 2491500 6351.7424 12212.0959 5043.4518 244.8990 -113586.0401 1274.4536 2.1665 0.0000 35338.2040 -53119.0270 309.6114 -88457.2310 -52931.6323 309.8331 -12360.1582 -109.0802 455617.4986 8.9507 16.3710 SMD 2491600 -25.1732 -1.74093 -20.4247 0 -0 61.6079 PRESSURE: 2491600 -11091.6 175.379 -616.5 175.379 -11622.9 247.045 -597.104 235.363 -12348 GPRESSURE: 2491600 1182.47 43.5291 -451.925 -76.2893 638.016 96.9143 -398.936 269.435 -608.211 PRESSAVG: 2491600 811.815 120.836 -100.337 120.836 425.534 -121.517 -76.956 -130.661 -1250.37 GPRESSAVG: 2491600 806.211 122.355 -108.73 126.433 419.448 -114.947 -69.4392 -131.963 -1255.48 ENERGY: 2491600 6321.9078 12431.2361 4976.9601 265.0085 -113549.8256 1489.1535 1.9262 0.0000 34890.2314 -53173.4021 305.6865 -88063.6335 -52995.6740 309.3484 -11687.4768 404.0901 454918.0778 -4.3404 -9.9398 SMD 2491700 -25.2077 -1.46705 -20.6006 0 -0 73.761 PRESSURE: 2491700 -11539.5 269.08 96.8026 269.08 -12064.6 22.1707 125.479 7.82752 -13316.6 GPRESSURE: 2491700 697.385 2.90054 174.389 39.8646 412.093 -155.363 118.539 -111.668 -1265.66 PRESSAVG: 2491700 685.105 17.8175 -4.80129 17.8175 396.255 -28.6868 15.5857 -43.753 -1119.91 GPRESSAVG: 2491700 686.128 27.4819 -12.8619 10.0861 403.66 -27.3434 7.70124 -46.7207 -1124.64 ENERGY: 2491700 6474.8543 12201.3958 4975.0068 250.3088 -113387.5137 1184.1186 2.5621 0.0000 35142.2428 -53157.0245 307.8945 -88299.2674 -52974.5285 309.1030 -12306.8859 -52.0616 455913.2572 -12.8503 -11.6159 SMD 2491800 -24.8284 -1.01332 -19.9166 0 -0 26.1656 PRESSURE: 2491800 -11297.3 -200.171 -15.1819 -200.171 -11316.2 -215.496 19.0963 -222.028 -12788.4 GPRESSURE: 2491800 950.284 68.7716 81.158 96.5423 625.562 59.1398 112.125 -124.078 -647.863 PRESSAVG: 2491800 671.147 3.15925 -80.6063 3.15925 375.915 -181.57 -51.1415 -192.39 -1174.24 GPRESSAVG: 2491800 680.589 17.5848 -68.8485 12.6803 371.343 -186.139 -53.7284 -191.682 -1173.71 ENERGY: 2491800 6415.4222 12263.5260 5028.4826 257.9192 -113782.4899 1402.9640 1.6494 0.0000 35239.1916 -53173.3350 308.7439 -88412.5266 -52999.5781 308.8389 -11800.6510 309.3277 455398.4008 -42.3915 -40.5935 SMD 2491900 -24.1444 -1.47876 -19.7164 0 -0 12.1892 PRESSURE: 2491900 -11749.8 134.868 -180.308 134.868 -11362.9 -70.9076 -149.288 -67.3714 -13637.1 GPRESSURE: 2491900 682.925 139.339 26.4302 301.094 679.851 211.637 23.4182 58.6015 -1400.67 PRESSAVG: 2491900 663.018 65.9912 -68.4142 65.9912 575.914 -19.8776 -35.8392 -23.0592 -1200.24 GPRESSAVG: 2491900 661.673 59.9829 -75.9783 65.3069 568.707 -20.2842 -15.8729 -24.0168 -1196.31 ENERGY: 2491900 6375.5899 12345.8619 4998.4408 254.4688 -113666.7717 1426.5102 1.5817 0.0000 35222.7546 -53041.5638 308.5999 -88264.3184 -52860.5379 309.6395 -12249.9275 -12.6324 455861.0454 12.8968 11.3571 SMD 2492000 -24.2992 -1.69757 -19.4072 0 0 -9.36597 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2492000 -12132.1 -2.05227 -125.91 -2.05227 -11728.2 -501.275 -97.2281 -498.492 -13332.3 GPRESSURE: 2492000 572.459 -25.8921 -103.164 -47.4366 564.303 -139.61 -136.161 -113.152 -949.987 PRESSAVG: 2492000 707.912 92.4925 42.8026 92.4925 560.946 -210.299 72.5284 -209.392 -1336.99 GPRESSAVG: 2492000 701.336 82.2243 43.0589 88.2578 566.077 -215.431 69.056 -204.722 -1340.49 TIMING: 2492000 CPU: 57974.3, 0.0231423/step Wall: 57974.3, 0.0231423/step, 22.5509 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2492000 6347.4729 12427.0091 5028.3562 247.7464 -113458.5270 1175.0047 2.4444 0.0000 35102.1098 -53128.3834 307.5429 -88230.4933 -52945.5049 308.6272 -12397.5325 62.2583 455736.3110 -22.7095 -24.3576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2492000 WRITING COORDINATES TO DCD FILE AT STEP 2492000 WRITING COORDINATES TO RESTART FILE AT STEP 2492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2492000 FINISHED WRITING RESTART VELOCITIES SMD 2492100 -24.3556 -2.23612 -19.7783 0 -0 16.3453 PRESSURE: 2492100 -11359.8 46.0951 219.223 46.0951 -12405.1 -125.115 239.576 -124.847 -13296.7 GPRESSURE: 2492100 751.808 25.2588 163.994 151.516 -30.1019 -82.59 161.415 149.762 -1296.46 PRESSAVG: 2492100 789.045 121.193 57.48 121.193 332.736 -39.8901 76.8969 -35.9429 -1053.07 GPRESSAVG: 2492100 779.109 119.471 62.2766 108.274 331.655 -46.733 67.72 -36.8802 -1052.21 ENERGY: 2492100 6391.4699 12356.0262 5002.1794 255.7545 -113340.4330 1007.6425 1.1769 0.0000 35300.6847 -53025.4988 309.2826 -88326.1835 -52842.0144 308.9334 -12353.8638 -191.5840 455891.5997 22.9042 19.5170 SMD 2492200 -24.3227 -2.20542 -19.7683 0 -0 15.5861 PRESSURE: 2492200 -10892.9 57.6762 -281.673 57.6762 -11710 -18.7121 -270.434 -21.0019 -13332.4 GPRESSURE: 2492200 1170.15 210.265 -118.811 204.948 580.8 16.5208 -13.1259 85.877 -1161.5 PRESSAVG: 2492200 975.971 145.046 102.989 145.046 345.16 -79.566 118.169 -80.9389 -1360.61 GPRESSAVG: 2492200 982.638 146.799 102.824 157.66 344.665 -60.7938 120.751 -79.4154 -1352.66 ENERGY: 2492200 6369.9448 12227.8741 5052.5071 243.3402 -113652.9462 1477.6968 0.8468 0.0000 35293.3274 -52987.4090 309.2182 -88280.7364 -52800.0999 309.6059 -11978.4306 196.4832 455440.6557 -13.1608 -8.4514 LDB: ============= START OF LOAD BALANCING ============== 58023.4 LDB: ============== END OF LOAD BALANCING =============== 58023.4 SMD 2492300 -24.2887 -1.82665 -19.8051 0 -0 18.0683 PRESSURE: 2492300 -11653.4 -415.44 103.446 -415.44 -12333 13.6342 118.063 14.7535 -13886.7 GPRESSURE: 2492300 597.078 -282.761 0.696914 -197.106 154.532 90.1619 63.3754 -51.886 -1617.47 PRESSAVG: 2492300 906.921 20.2485 16.5679 20.2485 388.475 3.61218 25.7032 3.16522 -1285.52 GPRESSAVG: 2492300 908.67 22.9298 7.48431 23.0063 389.934 1.23223 23.732 -4.59865 -1291.17 ENERGY: 2492300 6404.8021 12147.2066 5040.3897 247.2088 -113499.5937 1303.7505 0.6277 0.0000 35339.8950 -53015.7135 309.6262 -88355.6084 -52826.1957 309.5802 -12624.3725 -288.6187 456540.8352 3.2928 2.4786 LDB: ============= START OF LOAD BALANCING ============== 58025.7 LDB: TIME 58025.7 LOAD: AVG 1.54965 MAX 1.60455 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26574 LDB: TIME 58025.7 LOAD: AVG 1.54965 MAX 1.60455 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26574 LDB: ============== END OF LOAD BALANCING =============== 58025.7 SMD 2492400 -24.8485 -1.66485 -19.7197 0 -0 12.0654 PRESSURE: 2492400 -11025.2 -59.8874 22.8708 -59.8874 -11563 259.136 39.3768 260.218 -13078.1 GPRESSURE: 2492400 1209.99 24.5692 10.7268 36.009 801.426 99.7665 -47.9101 -2.80248 -1047.85 PRESSAVG: 2492400 976.407 -48.9164 86.7973 -48.9164 362.094 67.2738 104.876 69.2994 -1300.34 GPRESSAVG: 2492400 982.969 -56.6967 90.0409 -50.0586 362.898 58.9649 93.3581 73.6094 -1306.61 ENERGY: 2492400 6489.3576 12339.8251 5049.6350 260.0837 -113729.2707 1429.2349 0.4889 0.0000 35249.3998 -52911.2457 308.8333 -88160.6455 -52731.0596 309.9612 -11888.7603 321.1885 454692.5987 12.7216 13.0852 SMD 2492500 -25.0863 -2.27901 -19.8239 0 -0 19.2406 PRESSURE: 2492500 -11227.5 255.817 67.2489 255.817 -11832.6 329.82 82.877 329.445 -13950.2 GPRESSURE: 2492500 898.407 114.481 50.5547 -61.1822 356.16 228.845 80.3221 399.312 -1844.2 PRESSAVG: 2492500 928.657 111.346 -37.9761 111.346 513.286 46.7849 -16.6851 48.3197 -1367.04 GPRESSAVG: 2492500 919.81 118.181 -36.2294 98.1905 515.174 45.979 -0.624268 50.8253 -1366.45 ENERGY: 2492500 6497.8599 12294.6291 4994.3097 235.6806 -113472.7943 1252.5348 0.4703 0.0000 35260.4365 -52936.8733 308.9300 -88197.3099 -52749.3149 309.7296 -12336.7841 -196.5436 455646.1366 24.9692 22.8446 SMD 2492600 -25.056 -2.4002 -19.8931 0 -0 23.9742 PRESSURE: 2492600 -11257.2 548.916 -27.4868 548.916 -11603.3 204.355 -19.8916 206.746 -13188.1 GPRESSURE: 2492600 537.831 249.407 86.2272 211.757 577.372 36.5007 -28.3334 161.729 -1152.84 PRESSAVG: 2492600 816.33 134.572 -112.701 134.572 440.39 -46.3419 -103.189 -40.3103 -1225.15 GPRESSAVG: 2492600 819.84 133.318 -107.851 141.814 435.244 -43.6525 -106.755 -35.0557 -1220.61 ENERGY: 2492600 6425.7106 12290.8351 5049.3215 236.8915 -113361.5100 1027.1213 1.1169 0.0000 35415.4045 -52915.1087 310.2877 -88330.5132 -52730.0192 310.4998 -12016.1846 -12.5443 456262.2429 10.5237 11.4914 SMD 2492700 -24.3186 -2.36664 -19.9554 0 -0 28.2343 PRESSURE: 2492700 -11805.8 326.819 -43.2752 326.819 -12101.3 -271.19 -50.7619 -266.017 -13541.8 GPRESSURE: 2492700 285.841 81.3139 0.492895 114.755 415.74 -170.103 -170.212 -155.057 -1451.95 PRESSAVG: 2492700 748.294 119.511 -58.9864 119.511 411.134 -44.8826 -57.7142 -39.4343 -1162.2 GPRESSAVG: 2492700 753.505 126.083 -65.9196 112.319 417.529 -35.4016 -56.6352 -59.1551 -1164.42 ENERGY: 2492700 6376.5991 12185.9856 4961.8418 258.7348 -113287.4258 1020.4030 0.5560 0.0000 35472.6191 -53010.6863 310.7890 -88483.3054 -52820.2410 309.4906 -12482.9488 -250.1246 455385.0165 -0.9227 2.2062 SMD 2492800 -24.7516 -2.42035 -19.7876 0 -0 16.5102 PRESSURE: 2492800 -11336.9 -68.117 -392.052 -68.117 -11671.3 -450.33 -377.588 -453.307 -13197.7 GPRESSURE: 2492800 763.355 -11.1172 -72.5484 -95.2706 412.111 -287.949 -122.82 -213.223 -992.909 PRESSAVG: 2492800 855.054 44.0987 -123.692 44.0987 401.497 -80.2392 -120.582 -79.8066 -1229.34 GPRESSAVG: 2492800 848.406 40.1118 -124.337 48.8164 400.564 -84.7451 -124.672 -64.6299 -1226.71 ENERGY: 2492800 6377.4693 12286.2812 5025.2976 236.1565 -113275.1960 1139.7854 0.4686 0.0000 35229.6354 -52980.1020 308.6602 -88209.7375 -52797.1249 309.9881 -12068.5947 60.8521 454786.4085 9.0697 7.4185 SMD 2492900 -24.6793 -2.21898 -19.783 0 -0 16.1225 PRESSURE: 2492900 -11165.4 -134.357 -382.299 -134.357 -12259.7 27.4061 -361.945 19.028 -13621 GPRESSURE: 2492900 771.224 58.848 -101.427 37.0627 98.6611 93.8298 20.2589 -157.744 -1571.4 PRESSAVG: 2492900 871.725 59.1507 -80.8163 59.1507 525.84 -43.8082 -64.6635 -46.7351 -1298.78 GPRESSAVG: 2492900 874.13 65.8659 -65.4305 58.978 526.361 -35.5157 -62.2226 -49.2198 -1298.34 ENERGY: 2492900 6323.5252 12350.2914 5080.6499 241.7496 -113390.5750 1168.1004 1.7683 0.0000 35220.6258 -53003.8643 308.5812 -88224.4901 -52823.2972 308.7680 -12348.6981 -233.8375 455519.9034 32.9291 34.0510 SMD 2493000 -24.6198 -1.85753 -20.032 0 -0 33.3501 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2493000 -11127.5 -23.2668 -7.92249 -23.2668 -11485.6 -70.8518 18.5109 -86.1677 -13286.6 GPRESSURE: 2493000 1226.62 -30.5791 -36.5552 -38.5573 915.739 -6.92338 -23.1045 -24.9308 -771.301 PRESSAVG: 2493000 778.284 10.436 -137.56 10.436 593.504 -19.4618 -113.609 -26.7845 -1361.83 GPRESSAVG: 2493000 779.587 3.18899 -151.94 6.68057 588.119 -15.3466 -122.394 -25.2456 -1356.36 TIMING: 2493000 CPU: 57997.5, 0.0231997/step Wall: 57997.5, 0.0231997/step, 22.6004 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2493000 6449.0276 12216.8916 5046.2524 243.4931 -113430.0815 1208.1593 1.5031 0.0000 35271.4110 -52993.3432 309.0262 -88264.7543 -52810.2228 309.1399 -11966.5470 457.0195 454617.3274 3.3179 3.7810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2493000 WRITING COORDINATES TO DCD FILE AT STEP 2493000 WRITING COORDINATES TO RESTART FILE AT STEP 2493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2493000 FINISHED WRITING RESTART VELOCITIES SMD 2493100 -24.4622 -1.97442 -19.6415 0 -0 6.15118 PRESSURE: 2493100 -10763.5 323.632 -375.915 323.632 -11589.7 -23.7094 -362.894 -31.1615 -13593.1 GPRESSURE: 2493100 1166.61 293.585 -331.045 195.652 1025.89 39.7536 -429.242 -139.351 -1029.81 PRESSAVG: 2493100 673.053 97.4355 -98.9571 97.4355 659.744 4.84946 -76.5567 -7.16625 -1313.03 GPRESSAVG: 2493100 666.521 94.7121 -89.2961 104.294 664.728 -13.6486 -76.6556 -1.95398 -1312.88 ENERGY: 2493100 6398.7213 12308.0766 5064.6194 259.0158 -113547.4842 1301.3568 0.4628 0.0000 35209.9261 -53005.3055 308.4875 -88215.2316 -52816.8386 309.4422 -11982.0760 387.5603 455220.0331 6.5882 6.1236 SMD 2493200 -24.3894 -1.83373 -19.5663 0 -0 0.854311 PRESSURE: 2493200 -11391.9 209.579 -438.083 209.579 -11867.2 225.148 -424.547 219.571 -12867.7 GPRESSURE: 2493200 912.349 24.9121 -390.48 263.338 396.041 129.117 -312.622 157.8 -735.124 PRESSAVG: 2493200 789.745 68.3249 -131.605 68.3249 412.629 12.6115 -117.068 4.93505 -1223.98 GPRESSAVG: 2493200 792.375 68.7848 -135.278 72.6162 415.38 15.2911 -104.284 -3.70132 -1235.44 ENERGY: 2493200 6308.3108 12368.2871 5021.3982 240.4868 -113606.6354 1350.8884 0.6199 0.0000 35312.5012 -53004.1430 309.3862 -88316.6443 -52816.1753 308.7416 -12042.2845 191.0885 455670.0189 -7.2016 -9.2276 SMD 2493300 -24.2103 -2.4 -19.6934 0 -0 9.61687 PRESSURE: 2493300 -11413.3 118.531 -189.809 118.531 -12399.2 -211.912 -175.19 -213.977 -13444.6 GPRESSURE: 2493300 824.52 -112.205 -137.071 1.26684 -36.2123 -128.079 -205.837 32.9742 -1187.04 PRESSAVG: 2493300 734.099 88.7889 -11.8486 88.7889 471.088 7.04176 4.05312 5.1724 -1117.01 GPRESSAVG: 2493300 740.084 87.148 -3.68424 90.887 461.54 9.41752 -8.25569 9.43955 -1113.15 ENERGY: 2493300 6297.1211 12301.3035 5062.1646 255.5634 -113296.8374 1038.4601 0.9964 0.0000 35292.9852 -53048.2431 309.2152 -88341.2283 -52856.2842 309.1903 -12419.0017 -132.9109 457115.8634 29.3935 29.4916 SMD 2493400 -23.9342 -2.86652 -19.6046 0 -0 3.37592 PRESSURE: 2493400 -11402.2 -35.1874 -390.666 -35.1874 -11807.8 -235.91 -369.178 -243.459 -13593.9 GPRESSURE: 2493400 696.347 -143.253 -348.214 -243.523 518.936 -141.59 -42.6249 -24.787 -1328.45 PRESSAVG: 2493400 785.022 92.5958 -219.954 92.5958 399.426 79.8199 -199.679 74.1949 -1197.59 GPRESSAVG: 2493400 772.789 96.2904 -236.046 86.4012 400.265 78.2702 -176.674 78.9148 -1193.81 ENERGY: 2493400 6387.3682 12326.6889 5083.4287 250.6564 -113569.6801 1347.8741 0.7869 0.0000 35167.0566 -53005.8203 308.1119 -88172.8769 -52821.1444 309.3640 -12267.9574 -37.7226 456960.1240 -4.3799 -6.9187 SMD 2493500 -24.1943 -2.44346 -19.1329 0 0 -29.4672 PRESSURE: 2493500 -11476.4 177.23 -470.642 177.23 -11869.3 -310.759 -442.542 -324.819 -13289 GPRESSURE: 2493500 364.334 14.5211 -251.368 97.9911 302.92 -300.812 -366.739 -388.323 -1432.46 PRESSAVG: 2493500 728.583 82.8122 -134.393 82.8122 497.222 -28.1723 -109.368 -38.4329 -1160.59 GPRESSAVG: 2493500 730.449 82.5291 -119.581 80.5497 501.281 -26.3014 -123.711 -47.5638 -1164.41 ENERGY: 2493500 6395.7796 12195.4566 4985.3437 257.5575 -113405.2733 1142.8781 1.9198 0.0000 35500.1012 -52926.2367 311.0298 -88426.3379 -52736.5438 309.5242 -12211.5546 -255.0678 457413.6241 21.7376 22.4413 SMD 2493600 -24.2957 -2.16938 -19.1135 0 0 -30.8801 PRESSURE: 2493600 -11298.7 152.753 -591.444 152.753 -11732.9 -29.6379 -569.445 -42.6555 -12882.1 GPRESSURE: 2493600 935.829 88.5287 -272.894 65.8348 619.926 12.0017 -378.492 -6.91459 -968.262 PRESSAVG: 2493600 620.687 93.5335 -173.971 93.5335 431.619 6.37617 -148.943 -2.84651 -1106.01 GPRESSAVG: 2493600 629.313 89.9252 -179.119 93.1076 433.805 -5.35964 -149.457 -0.521397 -1108.49 ENERGY: 2493600 6413.0848 12252.9663 5066.8221 262.3234 -113357.8184 1291.6016 1.6069 0.0000 35111.6497 -52957.7636 307.6264 -88069.4133 -52773.0637 308.4978 -11971.2242 195.8311 455946.3883 -17.9005 -15.1248 SMD 2493700 -24.3864 -2.0628 -19.8114 0 -0 17.5346 PRESSURE: 2493700 -11712.1 310.448 -434.568 310.448 -11889.7 -90.1962 -422.015 -106.01 -12886.5 GPRESSURE: 2493700 435.448 327.53 -98.5696 206.989 456.367 -64.3031 -79.018 -125.261 -1114.99 PRESSAVG: 2493700 693.821 216.009 -122.922 216.009 561.293 28.6002 -105.904 13.3602 -1182.72 GPRESSAVG: 2493700 692.415 218.542 -121.926 215.712 557.774 28.9482 -108.674 15.1522 -1167.45 ENERGY: 2493700 6348.1015 12392.3634 4966.5216 233.9805 -113579.6152 1341.2738 1.5942 0.0000 35309.7334 -52986.0468 309.3619 -88295.7802 -52799.4058 309.0780 -12162.7369 -74.3932 456213.7863 24.1319 27.5813 SMD 2493800 -24.8601 -1.92088 -20.1532 0 -0 41.2149 PRESSURE: 2493800 -11350 112.471 -170.462 112.471 -11906.1 63.8207 -149.204 55.7592 -12613.8 GPRESSURE: 2493800 968.799 119.587 51.1251 108.167 396.475 244.296 57.0024 -3.09266 -778.111 PRESSAVG: 2493800 570.831 171.622 -92.243 171.622 402.221 28.3918 -76.5603 14.3878 -1040.63 GPRESSAVG: 2493800 566.796 176.213 -88.0128 169.376 407.165 38.122 -81.1086 16.2406 -1049.03 ENERGY: 2493800 6349.2033 12229.6041 4992.2198 246.5376 -113251.1315 1238.7060 1.8385 0.0000 35213.1446 -52979.8778 308.5157 -88193.0223 -52790.1190 309.5167 -11956.6344 195.7209 456906.0657 -22.5250 -25.0240 SMD 2493900 -24.6757 -1.20553 -20.1307 0 -0 39.5801 PRESSURE: 2493900 -12104.6 508.638 -289.926 508.638 -12463 -116.447 -272.972 -118.455 -13293 GPRESSURE: 2493900 348.719 203.93 -204.394 136.74 265.585 -2.04111 54.0561 -62.3126 -1246.42 PRESSAVG: 2493900 674.114 140.753 -91.8859 140.753 346.793 8.24559 -73.707 3.32348 -1012.86 GPRESSAVG: 2493900 683.294 136.86 -100.368 143.723 348.619 0.67722 -67.1419 -1.41907 -1021.21 ENERGY: 2493900 6353.1056 12254.0188 5054.3544 255.9442 -113539.3928 1372.3873 0.5779 0.0000 35288.4522 -52960.5525 309.1755 -88249.0047 -52766.2894 309.9008 -12620.1960 -210.7059 456448.7805 2.6837 3.5685 SMD 2494000 -24.6013 -1.2596 -20.3772 0 -0 56.6376 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2494000 -11000.6 369.36 -171.888 369.36 -11478.9 -9.50525 -157.614 -3.06568 -13005.6 GPRESSURE: 2494000 1220.21 89.0914 -139.98 136.102 707.864 -9.523 5.5379 -92.41 -1047.56 PRESSAVG: 2494000 668.13 178.145 60.7814 178.145 534.118 -51.6707 75.5987 -46.7527 -1183.46 GPRESSAVG: 2494000 661.922 175.463 66.3057 172.852 531.116 -46.9426 66.864 -44.5352 -1180.14 TIMING: 2494000 CPU: 58020.7, 0.0232045/step Wall: 58020.7, 0.0232045/step, 22.5986 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2494000 6368.8080 12405.4021 5023.7636 242.1900 -113483.6049 1404.9028 1.3368 0.0000 35088.3349 -52948.8665 307.4222 -88037.2014 -52764.1552 309.4366 -11828.3940 293.5058 455849.1582 6.2632 4.3006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2494000 WRITING COORDINATES TO DCD FILE AT STEP 2494000 WRITING COORDINATES TO RESTART FILE AT STEP 2494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2494000 FINISHED WRITING RESTART VELOCITIES SMD 2494100 -24.491 -1.72106 -20.8406 0 -0 88.7643 PRESSURE: 2494100 -11373.7 144.201 -208.878 144.201 -11621.8 118.707 -195.685 120.804 -12963.6 GPRESSURE: 2494100 803.605 106.358 -7.63992 -147.44 680.994 140.626 0.287426 98.745 -749.358 PRESSAVG: 2494100 614.035 121.446 42.141 121.446 508.735 -0.9663 57.453 6.59134 -1112.27 GPRESSAVG: 2494100 607.291 128.462 33.9455 122.879 505.223 -0.604192 71.653 10.7408 -1109.89 ENERGY: 2494100 6296.3452 12281.5632 5060.9683 229.7688 -113486.8188 1230.9800 0.7923 0.0000 35389.3184 -52997.0825 310.0592 -88386.4008 -52811.8329 309.7844 -11986.3621 245.0803 455176.4245 3.5013 0.8735 SMD 2494200 -24.6218 -2.143 -21.1831 0 -0 112.492 PRESSURE: 2494200 -11317.5 326.253 -263.542 326.253 -12102.7 240.192 -254.383 246.828 -13656.4 GPRESSURE: 2494200 675.739 243.006 -208.932 238.067 8.93341 340.34 -8.56978 263.82 -1333.33 PRESSAVG: 2494200 686.888 134.887 -10.2685 134.887 477.131 -11.2029 -2.60101 -6.87847 -1138.49 GPRESSAVG: 2494200 688.041 129.107 -2.10411 137.146 474.142 -8.5372 -3.21067 -7.05359 -1135.24 ENERGY: 2494200 6407.2132 12330.6012 5040.4621 256.9023 -113256.5703 1016.2568 0.7697 0.0000 35074.0746 -53130.2905 307.2972 -88204.3650 -52947.4694 309.1843 -12358.8685 -216.2192 455701.2488 8.5097 8.9797 SMD 2494300 -24.4457 -2.08876 -21.2849 0 -0 119.499 PRESSURE: 2494300 -11836.3 142.252 -191.146 142.252 -11653.8 481.622 -205.76 496.157 -13592 GPRESSURE: 2494300 465.056 32.4753 -129.778 117.734 191.108 146.907 -78.288 355.891 -1424.16 PRESSAVG: 2494300 769.464 47.6941 15.7444 47.6941 544.9 141.173 14.6844 151.296 -1264.12 GPRESSAVG: 2494300 772.404 50.6535 15.08 58.6902 542.391 137.681 18.6383 149.557 -1259.07 ENERGY: 2494300 6395.0877 12343.3994 5001.7551 257.4562 -113159.6740 937.2993 1.1756 0.0000 34991.1567 -53232.3440 306.5708 -88223.5007 -53046.0565 308.1891 -12360.6937 -255.9973 455647.0733 16.7471 18.5753 SMD 2494400 -24.3511 -2.00472 -21.3243 0 -0 122.163 PRESSURE: 2494400 -10950.3 -20.8702 318.171 -20.8702 -11401.2 262.191 317.814 282.865 -13006.4 GPRESSURE: 2494400 1382.37 19.81 191.941 46.0608 723.99 144.22 229.151 126.543 -959.411 PRESSAVG: 2494400 746.454 90.9829 135.915 90.9829 529.108 -72.5657 127.363 -53.3843 -1267.99 GPRESSAVG: 2494400 747.912 84.3897 128.86 85.3518 536.667 -76.1463 126.875 -59.2668 -1274.56 ENERGY: 2494400 6391.9304 12316.6587 5031.2528 246.3801 -113534.3749 1203.5776 1.3612 0.0000 35078.8716 -53264.3424 307.3393 -88343.2140 -53085.8431 307.6964 -11785.9672 382.3152 455042.8901 2.5234 3.3405 SMD 2494500 -24.5747 -1.65559 -20.8998 0 -0 92.6047 PRESSURE: 2494500 -11709.1 43.5464 -244.396 43.5464 -11631.3 191.942 -240.289 209.636 -13541.8 GPRESSURE: 2494500 466.202 101.295 -251.258 -19.086 466.363 217.437 -190.505 52.219 -1395.06 PRESSAVG: 2494500 710.964 43.5111 -13.8474 43.5111 493.576 -17.2067 -12.8137 4.10059 -1211.17 GPRESSAVG: 2494500 709.434 36.0467 -12.4623 39.7425 495.389 -9.31384 -14.5432 17.3093 -1212.12 ENERGY: 2494500 6358.5381 12264.9219 4998.5470 253.5429 -113491.9700 1203.9612 1.2777 0.0000 35136.1810 -53275.0004 307.8414 -88411.1813 -53083.3726 308.1325 -12294.0550 -154.1652 455621.7939 -2.2095 -2.4308 SMD 2494600 -24.5554 -1.62442 -20.1129 0 -0 37.8624 PRESSURE: 2494600 -11478 233.117 167.195 233.117 -11664.1 114.173 182.57 135.833 -13107.4 GPRESSURE: 2494600 642.721 192.541 47.2552 267.383 295.69 104.004 16.2786 -62.62 -1025.77 PRESSAVG: 2494600 656.174 -21.42 39.8497 -21.42 650.829 11.9933 52.5022 29.9893 -1225.34 GPRESSAVG: 2494600 654.66 -4.67688 43.7183 -20.3827 654.673 11.3429 57.4205 22.1234 -1229.51 ENERGY: 2494600 6353.7075 12270.1334 5017.2168 249.3820 -113745.7624 1349.4073 2.9008 0.0000 35326.1165 -53176.8982 309.5055 -88503.0146 -52983.5197 308.7066 -12083.1552 -29.1200 455195.0194 27.2199 26.6083 SMD 2494700 -24.9251 -1.94857 -20.2166 0 -0 44.9958 PRESSURE: 2494700 -11319.8 39.7582 10.7299 39.7582 -11536 22.7184 27.1839 40.4423 -13481 GPRESSURE: 2494700 769.251 90.2245 -123.718 158.611 512.096 40.4977 5.56148 65.9425 -1373.73 PRESSAVG: 2494700 635.84 85.9729 -8.99168 85.9729 507.495 32.2385 7.86121 53.1596 -1112.16 GPRESSAVG: 2494700 641.262 89.8027 -9.13796 82.9681 510.76 27.3775 -3.59093 48.4232 -1107.91 ENERGY: 2494700 6353.4977 12316.8693 5038.0690 272.0041 -113698.0855 1254.9370 2.0259 0.0000 35181.4703 -53279.2123 308.2382 -88460.6826 -53090.6932 308.7741 -12112.2787 -30.7959 456306.4975 10.3931 14.7035 SMD 2494800 -25.1359 -2.52107 -20.547 0 -0 67.8825 PRESSURE: 2494800 -11662.3 2.02082 464.621 2.02082 -11863 371.874 476.755 384.044 -13058.5 GPRESSURE: 2494800 612.772 171.662 256.282 -115.375 456.647 98.4511 298.843 171.809 -1066.94 PRESSAVG: 2494800 662.562 190.36 -54.7298 190.36 500.91 30.0423 -39.1096 49.7474 -1141.42 GPRESSAVG: 2494800 662.959 169.287 -62.5141 186.811 498.211 27.7209 -45.1067 46.5091 -1139.48 ENERGY: 2494800 6397.9635 12378.7489 5009.3100 222.9379 -113615.6346 1367.3297 1.4680 0.0000 34975.9792 -53261.8974 306.4378 -88237.8767 -53082.2987 308.8827 -12194.5664 0.8266 456237.7782 7.3496 7.2291 SMD 2494900 -25.384 -2.76579 -20.2029 0 -0 43.9033 PRESSURE: 2494900 -11442 159.62 422.763 159.62 -11930.5 148.563 432.23 154.385 -13236.5 GPRESSURE: 2494900 751.11 4.44606 304.22 13.0074 462.194 67.1097 291.178 -140.229 -1183 PRESSAVG: 2494900 712.64 30.2454 55.5777 30.2454 361.626 91.8953 66.9824 103.226 -1065.06 GPRESSAVG: 2494900 706.63 33.3651 64.3747 30.712 369.621 81.3864 69.144 113.779 -1067.71 ENERGY: 2494900 6433.5398 12309.5574 5006.2814 252.0689 -113425.4118 1311.9356 0.7895 0.0000 34830.0561 -53281.1830 305.1593 -88111.2391 -53100.5511 307.5120 -12202.9726 10.1018 456177.1754 3.0698 2.8465 SMD 2495000 -24.9364 -2.67917 -20.7076 0 -0 78.897 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2495000 -11948.5 94.8418 -215.949 94.8418 -12296.9 741.222 -208.491 735.827 -13204.7 GPRESSURE: 2495000 677.459 96.8681 -82.3319 2.17004 407.816 222.374 -142.932 355.492 -1106.81 PRESSAVG: 2495000 627.101 47.9699 -71.6298 47.9699 420.978 9.78724 -64.7201 10.4512 -957.224 GPRESSAVG: 2495000 630.627 52.4235 -70.6402 50.5665 412.686 16.3195 -56.2396 4.94679 -955.455 TIMING: 2495000 CPU: 58043.9, 0.0231388/step Wall: 58043.9, 0.0231388/step, 22.5282 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2495000 6396.9479 12293.6800 5002.7400 228.2148 -113437.2694 1158.5514 0.6729 0.0000 35000.6699 -53355.7926 306.6541 -88356.4625 -53169.4125 307.3616 -12483.3482 -7.1781 456169.5198 30.2848 29.2861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2495000 WRITING COORDINATES TO DCD FILE AT STEP 2495000 WRITING COORDINATES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART VELOCITIES SMD 2495100 -24.1105 -2.89014 -20.5685 0 -0 69.1686 PRESSURE: 2495100 -12241.7 108.734 137.585 108.734 -12381.3 208.936 154.697 209.455 -13404.3 GPRESSURE: 2495100 232.686 97.3726 244.151 108.803 -68.9907 184.457 57.2782 211.05 -1300.58 PRESSAVG: 2495100 572.21 127.54 60.3099 127.54 403.486 11.4932 73.1175 10.3124 -1036.7 GPRESSAVG: 2495100 571.881 129.814 55.8587 131.914 400.671 19.6303 63.7952 10.8131 -1032.15 ENERGY: 2495100 6421.4341 12396.6010 4926.8127 235.4660 -113272.5349 889.1680 1.3290 0.0000 35037.6411 -53364.0829 306.9780 -88401.7240 -53180.4860 308.0486 -12675.7521 -378.9607 456201.5023 -20.3340 -19.8661 SMD 2495200 -24.109 -2.861 -20.5968 0 -0 71.0637 PRESSURE: 2495200 -11886.1 146.602 61.2716 146.602 -11620.6 377.112 78.3195 384.55 -12746.1 GPRESSURE: 2495200 909.645 78.227 -10.1451 93.4237 763.36 310.323 -73.733 194.574 -607.329 PRESSAVG: 2495200 733.747 110.922 -9.03811 110.922 473.929 91.5355 5.96487 95.2578 -1195.79 GPRESSAVG: 2495200 733.801 108.66 -4.49341 115.171 470.016 96.3565 7.50812 94.9305 -1205.53 ENERGY: 2495200 6387.7351 12221.6467 4929.7900 229.9821 -113628.1308 1306.2596 1.2773 0.0000 35199.9116 -53351.5283 308.3997 -88551.4399 -53165.3914 307.8267 -12084.2488 355.2253 454807.0700 3.9629 -0.5726 SMD 2495300 -24.6828 -2.31912 -20.8056 0 -0 85.5014 PRESSURE: 2495300 -11895.3 52.2755 -549.512 52.2755 -11851.1 131.981 -531.585 138.169 -13982.5 GPRESSURE: 2495300 569.074 171.093 -216.541 273.124 353.36 104.564 -252.496 25.0126 -1696.35 PRESSAVG: 2495300 512.819 34.5182 -125.106 34.5182 553.898 97.5417 -110.048 100.938 -1180.16 GPRESSAVG: 2495300 508.89 50.9092 -124.862 22.518 551.381 98.2625 -97.0638 99.913 -1174.35 ENERGY: 2495300 6350.0311 12229.4736 5010.5608 241.8919 -113690.1045 1106.3390 1.1065 0.0000 35384.6672 -53366.0343 310.0184 -88750.7015 -53182.8860 309.1183 -12576.3066 -257.9725 454683.0972 -37.8156 -38.0247 SMD 2495400 -25.1503 -1.89386 -20.9946 0 -0 98.5644 PRESSURE: 2495400 -11759.4 248.954 -85.6509 248.954 -11656 109.428 -77.6431 120.533 -13108.6 GPRESSURE: 2495400 553.634 370.819 -54.9336 261.776 507.976 -80.7239 -55.9948 -199.886 -1049.21 PRESSAVG: 2495400 676.062 118.715 -89.0962 118.715 572.189 123.078 -73.3743 132.774 -1207.67 GPRESSAVG: 2495400 677.713 94.5669 -80.407 123.676 575.558 109.752 -84.2553 138.199 -1205.06 ENERGY: 2495400 6415.6119 12274.9050 4998.7789 243.5979 -113588.7011 1161.1592 1.5092 0.0000 35147.6606 -53345.4784 307.9419 -88493.1390 -53168.7660 308.8130 -12174.6382 4.1324 455072.8702 13.5278 16.0718 SMD 2495500 -24.9071 -1.84934 -20.8926 0 -0 91.4077 PRESSURE: 2495500 -11450.6 285.558 -287.589 285.558 -11562.8 175.795 -267.792 185.148 -13601.8 GPRESSURE: 2495500 684.532 183.883 -112.43 163.664 554.194 70.2306 -186.202 16.0266 -1305.61 PRESSAVG: 2495500 697.069 94.8483 -34.3584 94.8483 554.304 93.1611 -21.1047 104.116 -1279.4 GPRESSAVG: 2495500 689.513 103.957 -43.9693 94.2778 560.727 90.4544 -18.1841 96.7727 -1280.48 ENERGY: 2495500 6403.1389 12289.3123 5079.4113 247.4706 -113745.3699 1221.4642 3.2443 0.0000 35193.1677 -53308.1606 308.3406 -88501.3283 -53123.8426 308.9198 -12205.0588 -22.2962 454639.3864 -9.3424 -10.0782 SMD 2495600 -25.0125 -1.98231 -20.3952 0 -0 56.7815 PRESSURE: 2495600 -11426.1 4.78571 -48.7739 4.78571 -11891.4 -41.4374 -33.6297 -28.1476 -13453.3 GPRESSURE: 2495600 763.023 37.1673 -150.535 134.569 318.181 -42.2424 -57.5203 -192.719 -1119.1 PRESSAVG: 2495600 757.415 -14.9744 -122.295 -14.9744 541.301 11.3581 -103.366 20.5516 -1327.46 GPRESSAVG: 2495600 767.023 -11.7041 -118.189 -8.35262 540.144 19.6974 -107.506 21.2513 -1335.13 ENERGY: 2495600 6408.2891 12346.5159 5041.7099 268.0068 -113359.1884 1091.0875 2.3444 0.0000 34891.2864 -53309.9484 305.6958 -88201.2348 -53130.0526 307.7596 -12256.9103 -12.6327 455100.5415 -9.5814 -9.3205 SMD 2495700 -25.4583 -2.11154 -20.1301 0 -0 38.2925 PRESSURE: 2495700 -10713.3 -33.9638 -396.1 -33.9638 -11423.9 80.5953 -391.667 96.5302 -13112.8 GPRESSURE: 2495700 1349.7 -111.585 -334.864 150.378 548.921 56.2357 -400.259 -140.606 -896.462 PRESSAVG: 2495700 742.712 -36.071 -64.3171 -36.071 515.83 79.247 -54.0573 94.8403 -1243.93 GPRESSAVG: 2495700 742.847 -38.2941 -67.1906 -38.218 519.322 76.3006 -48.2838 101.662 -1238.9 ENERGY: 2495700 6288.9887 12292.5973 5023.3242 261.4630 -113301.0204 1016.4759 1.0593 0.0000 35137.6638 -53279.4482 307.8544 -88417.1120 -53092.9307 307.8750 -11749.9947 334.0532 454495.1298 4.8713 7.7558 SMD 2495800 -25.2563 -2.2647 -19.9572 0 -0 26.21 PRESSURE: 2495800 -11215.1 106.512 -262.55 106.512 -12081 126.078 -253.647 129.976 -13603.3 GPRESSURE: 2495800 751.531 5.06266 -289.721 142.085 6.38428 243.272 -105.892 -74.4855 -1494.18 PRESSAVG: 2495800 801.227 13.155 -7.27296 13.155 433.966 42.4413 -1.30025 58.4678 -1287.11 GPRESSAVG: 2495800 796.312 11.1894 -6.21011 9.15147 424.271 45.6507 1.12195 61.0132 -1281.94 ENERGY: 2495800 6458.9241 12218.0972 4972.2222 253.5031 -113452.4060 989.1747 0.5819 0.0000 35240.2223 -53319.6805 308.7529 -88559.9027 -53138.0838 307.9793 -12299.7853 -245.4217 455434.3507 -17.3062 -20.4535 SMD 2495900 -24.9816 -2.20216 -19.983 0 -0 27.9301 PRESSURE: 2495900 -11504.3 69.6837 -270.085 69.6837 -12394.4 -262.162 -257.786 -265.881 -13745.9 GPRESSURE: 2495900 908.934 171.298 -234.5 51.7876 86.2785 21.5676 -115.385 -19.9007 -1384.48 PRESSAVG: 2495900 749.968 -37.7515 24.5363 -37.7515 389.724 174.494 34.4641 174.003 -1105.88 GPRESSAVG: 2495900 754.809 -29.0382 19.7618 -48.3089 399.719 177.353 32.844 157.424 -1107.1 ENERGY: 2495900 6466.7815 12241.5991 5008.2484 244.4910 -113431.0076 1060.6731 0.3616 0.0000 35020.1069 -53388.7459 306.8244 -88408.8528 -53203.5179 308.2615 -12548.1824 -129.7571 455656.6067 11.2691 15.8100 SMD 2496000 -24.8524 -1.79121 -20.1223 0 -0 37.5393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2496000 -10960.6 -219.871 -70.9874 -219.871 -11792.2 158.387 -65.1708 168.187 -13540.8 GPRESSURE: 2496000 1274.48 -9.31175 47.0215 94.841 633.257 260.051 100.914 22.0763 -1048.45 PRESSAVG: 2496000 887.455 55.4031 -48.6132 55.4031 315.811 70.443 -43.2676 71.6934 -1191.02 GPRESSAVG: 2496000 880.27 43.9039 -44.1828 62.6255 316.228 74.2088 -43.2829 75.5378 -1187.13 TIMING: 2496000 CPU: 58067, 0.0231121/step Wall: 58067, 0.0231121/step, 22.4958 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2496000 6251.3168 12269.8296 4947.8826 242.6575 -113532.0508 1085.3931 0.9756 0.0000 35315.1618 -53418.8338 309.4095 -88733.9956 -53230.1627 308.7707 -12097.8788 286.4311 455679.5567 4.0807 3.1223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2496000 WRITING COORDINATES TO DCD FILE AT STEP 2496000 WRITING COORDINATES TO RESTART FILE AT STEP 2496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2496000 FINISHED WRITING RESTART VELOCITIES SMD 2496100 -24.444 -1.42437 -20.3545 0 -0 53.6053 PRESSURE: 2496100 -11869.9 333.547 -250.357 333.547 -11770.7 240.134 -252.311 256.811 -13558.2 GPRESSURE: 2496100 584.565 230.983 -12.6453 202.904 512.383 164.255 -44.0713 258.106 -1476.74 PRESSAVG: 2496100 843.81 81.5616 -5.15858 81.5616 384.673 226.213 -0.429822 238.195 -1252.02 GPRESSAVG: 2496100 845.681 86.5828 -2.37672 91.9693 376.013 216.067 -2.71027 233.358 -1256.99 ENERGY: 2496100 6412.2980 12197.3550 5050.1810 249.3760 -113421.9477 1248.6997 0.8122 0.0000 34869.9150 -53393.3108 305.5085 -88263.2258 -53211.6082 307.9044 -12399.6082 -126.5960 455555.0669 -7.8440 -11.7661 SMD 2496200 -24.3528 -1.35524 -20.7995 0 -0 84.455 PRESSURE: 2496200 -11804.6 692.994 30.7197 692.994 -12189.4 360.794 22.5952 372.826 -13510.6 GPRESSURE: 2496200 590.505 391.226 118.752 287.96 396.55 326.774 -81.3176 336.695 -1259.62 PRESSAVG: 2496200 778.861 100.857 -4.69582 100.857 486.805 156.388 -14.0008 172.892 -1194.86 GPRESSAVG: 2496200 776.446 91.9471 -2.46156 96.1927 495.501 162.216 -10.5874 172.014 -1195.29 ENERGY: 2496200 6389.7938 12173.7370 5018.4045 245.1346 -113704.0592 1218.5016 0.8234 0.0000 35224.2587 -53433.4056 308.6130 -88657.6643 -53255.0710 308.3333 -12501.5253 -90.8564 455536.3249 23.6009 25.5516 LDB: ============= START OF LOAD BALANCING ============== 58116 LDB: ============== END OF LOAD BALANCING =============== 58116 SMD 2496300 -24.2671 -1.57032 -21.055 0 -0 102.137 PRESSURE: 2496300 -11491.5 48.587 516.35 48.587 -12036.6 27.6707 517.8 38.0368 -13337.7 GPRESSURE: 2496300 674.059 -101.373 353.743 -52.862 464.22 77.6453 246.998 329.154 -1335.94 PRESSAVG: 2496300 700.917 98.6186 126.648 98.6186 384.173 165.895 126.228 177.284 -1092.99 GPRESSAVG: 2496300 705.205 103.925 115.07 87.5625 385.819 165.152 116.835 191.515 -1097.69 ENERGY: 2496300 6324.9492 12146.4133 5033.3995 271.0771 -113638.9055 1318.0743 0.2662 0.0000 35054.4085 -53490.3174 307.1249 -88544.7259 -53305.6183 307.8248 -12288.6051 -65.8855 455868.3529 -2.6345 -2.2233 LDB: ============= START OF LOAD BALANCING ============== 58118.3 LDB: TIME 58118.3 LOAD: AVG 1.54322 MAX 1.58704 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26044 LDB: TIME 58118.3 LOAD: AVG 1.54322 MAX 1.58704 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26044 LDB: ============== END OF LOAD BALANCING =============== 58118.3 SMD 2496400 -24.281 -1.90027 -21.1294 0 -0 107.237 PRESSURE: 2496400 -11262.3 375.588 221.857 375.588 -11446.8 1.04861 223.732 4.14744 -13229.6 GPRESSURE: 2496400 937.668 425.667 293.405 335.328 946.58 -93.1801 145.327 62.1569 -996.451 PRESSAVG: 2496400 874.348 133.095 66.1357 133.095 383.685 164.698 67.2775 170.814 -1262.85 GPRESSAVG: 2496400 866.868 140.41 66.8472 137.223 378.678 161.768 72.5064 170.599 -1254.16 ENERGY: 2496400 6400.7030 12234.8355 5041.3049 231.1910 -113782.2854 1426.3411 0.6015 0.0000 35039.6054 -53407.7031 306.9952 -88447.3085 -53223.5653 307.9321 -11979.5707 295.9323 454834.9376 -1.6072 -2.8727 SMD 2496500 -24.7768 -2.0784 -20.9115 0 -0 92.0245 PRESSURE: 2496500 -12324.1 239.626 -339.968 239.626 -12880.1 -129.35 -338.452 -132.108 -13763.6 GPRESSURE: 2496500 3.21538 244.251 14.0085 156.992 -161.062 -134.652 -160.455 -20.3139 -1624.26 PRESSAVG: 2496500 807.989 110.878 9.51429 110.878 403.182 85.0462 8.99119 83.1301 -1165.94 GPRESSAVG: 2496500 809.306 100.858 23.7001 117.046 405.844 86.3435 1.39503 79.782 -1178.57 ENERGY: 2496500 6443.3547 12301.1222 4966.1129 241.9448 -113483.4536 984.8288 0.5527 0.0000 35078.2712 -53467.2663 307.3340 -88545.5375 -53285.2810 308.4230 -12989.2587 -594.0364 455426.4407 15.0760 12.1922 SMD 2496600 -24.6128 -2.26331 -20.9837 0 -0 96.9739 PRESSURE: 2496600 -11146.8 446.131 -138.213 446.131 -11754.9 -209.508 -138.995 -212.614 -13659.2 GPRESSURE: 2496600 891.882 189.339 -18.3729 164.242 742.739 -287.336 -6.39984 -57.734 -1206.57 PRESSAVG: 2496600 795.394 138.964 -7.47387 138.964 442.185 -23.4908 -7.66996 -24.8236 -1228.69 GPRESSAVG: 2496600 796.469 146.223 -14.9069 134.3 439.159 -31.4042 -2.68243 -23.3766 -1224.49 ENERGY: 2496600 6391.1774 12258.8412 5011.3533 230.1869 -113817.2526 1363.3272 0.2728 0.0000 35194.7075 -53367.3864 308.3541 -88562.0938 -53182.8718 308.8865 -12186.9735 142.6840 454042.0267 2.9629 3.7117 SMD 2496700 -24.412 -2.42549 -20.6074 0 -0 70.7577 PRESSURE: 2496700 -11198.7 310.648 -161.822 310.648 -11765.6 -150.95 -147.489 -150.72 -14063.4 GPRESSURE: 2496700 587.773 248.965 -246.951 97.7302 445.164 -144.847 -116.617 -37.2396 -1768.85 PRESSAVG: 2496700 814.466 186.295 14.4508 186.295 429.399 -11.8503 23.6071 -15.7731 -1250.73 GPRESSAVG: 2496700 811.574 173.632 13.5109 176.42 429.309 -7.24097 32.6119 -15.3115 -1256.63 ENERGY: 2496700 6415.1991 12206.3874 5069.8651 259.2560 -113539.9767 1078.3725 0.5414 0.0000 35178.6763 -53331.6789 308.2137 -88510.3551 -53157.3210 308.9262 -12342.5638 -245.3047 454889.7975 -2.2871 -5.2489 SMD 2496800 -24.4628 -1.99597 -20.0127 0 -0 29.3699 PRESSURE: 2496800 -11901.8 -373.905 -116.779 -373.905 -12370.7 279.288 -94.3898 275.307 -13828.7 GPRESSURE: 2496800 310.21 22.7636 -55.2926 -192.585 -99.1147 264.388 78.464 132.668 -1722.05 PRESSAVG: 2496800 718.862 8.65344 -93.9348 8.65344 495.268 -68.0271 -78.319 -72.6671 -1182.69 GPRESSAVG: 2496800 716.469 25.1179 -93.9843 25.8552 497.234 -64.1612 -82.9274 -72.1383 -1176.15 ENERGY: 2496800 6426.3942 12064.2574 5002.7252 240.9716 -113277.3720 980.3005 0.8551 0.0000 35247.7215 -53314.1465 308.8186 -88561.8680 -53127.9648 308.3569 -12700.3707 -503.6502 454301.6667 10.4800 12.5164 SMD 2496900 -24.8545 -2.07362 -19.95 0 -0 24.9442 PRESSURE: 2496900 -10940.2 -470.087 -514.559 -470.087 -10805.1 -38.256 -494.35 -38.2285 -12775.9 GPRESSURE: 2496900 1203.94 -249.402 -326.91 -223.905 1359.39 -206.894 -90.4901 -13.2434 -809.788 PRESSAVG: 2496900 741.355 -16.117 2.38824 -16.117 399.14 -2.35678 23.0862 -3.53937 -1125.69 GPRESSAVG: 2496900 744.405 -13.9831 1.79143 -22.9173 399.35 -7.62592 21.1402 1.89719 -1121.08 ENERGY: 2496900 6293.6966 12358.5615 4955.0463 250.2783 -113865.4191 1416.6836 0.5884 0.0000 35293.3969 -53297.1675 309.2188 -88590.5644 -53113.5742 308.2804 -11507.0469 584.5155 453831.8060 4.9344 7.5572 SMD 2497000 -24.9939 -2.6206 -20.2049 0 -0 42.5856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2497000 -10654.5 229.035 -135.058 229.035 -11846.3 49.2508 -128.763 48.6129 -12855.3 GPRESSURE: 2497000 1058.69 268.641 -92.0812 328.8 455.557 76.4 7.69502 42.6759 -745.909 PRESSAVG: 2497000 838.748 -73.91 50.0428 -73.91 422.582 -41.8307 61.8688 -40.8456 -1282.05 GPRESSAVG: 2497000 832.719 -85.4293 54.5758 -80.3143 411.55 -39.3534 69.3713 -51.6629 -1275.96 TIMING: 2497000 CPU: 58090.1, 0.0231744/step Wall: 58090.1, 0.0231744/step, 22.5499 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2497000 6345.8210 12310.4533 5006.4702 249.4649 -113433.2796 999.0439 0.8997 0.0000 35194.8071 -53326.3195 308.3550 -88521.1266 -53140.1325 309.0306 -11785.3974 256.1125 453998.5279 -6.9081 -10.5648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2497000 WRITING COORDINATES TO DCD FILE AT STEP 2497000 WRITING COORDINATES TO RESTART FILE AT STEP 2497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2497000 FINISHED WRITING RESTART VELOCITIES SMD 2497100 -24.2078 -2.22567 -20.5403 0 -0 65.8149 PRESSURE: 2497100 -11450.6 -45.8202 -139.382 -45.8202 -12092.4 -69.5429 -146.639 -66.9667 -13134.3 GPRESSURE: 2497100 748.406 165.896 -41.7307 9.70675 548.958 -233.931 -110.757 47.3218 -926.432 PRESSAVG: 2497100 776.671 -38.5086 15.9703 -38.5086 304.443 -135.82 11.5811 -136.711 -1123.62 GPRESSAVG: 2497100 788.69 -30.0076 19.06 -38.2274 316.57 -136.687 8.11188 -130.495 -1131.46 ENERGY: 2497100 6388.6135 12172.3220 5035.7552 253.7728 -113511.4325 1178.5081 0.5947 0.0000 35097.7872 -53384.0789 307.5050 -88481.8662 -53197.0686 307.7520 -12225.7483 123.6440 454746.8560 -14.1695 -8.7330 SMD 2497200 -24.1379 -2.82271 -20.687 0 -0 75.9426 PRESSURE: 2497200 -10812.2 24.7929 14.8816 24.7929 -11475.1 11.8453 7.37149 12.5139 -12885.5 GPRESSURE: 2497200 1206.65 56.0758 -47.7205 96.631 638.4 81.1669 -83.5645 -44.2669 -623.923 PRESSAVG: 2497200 763.636 22.6136 134.429 22.6136 382.115 58.4906 126.667 61.2303 -1185.46 GPRESSAVG: 2497200 762.686 23.7148 123.345 29.7891 380.486 54.0864 125.471 64.3446 -1184.05 ENERGY: 2497200 6332.9687 12240.2122 5032.5472 247.0133 -113450.8940 1145.9429 0.7176 0.0000 35173.2224 -53278.2697 308.1659 -88451.4921 -53095.0961 307.5444 -11724.2590 407.0418 454445.1403 -13.2354 -13.6245 SMD 2497300 -24.5664 -2.87328 -21.2982 0 -0 118.338 PRESSURE: 2497300 -11870.5 -326.344 167.285 -326.344 -12227.3 -183.994 164.893 -187.105 -13177 GPRESSURE: 2497300 482.361 -159.846 77.2476 -91.5621 -5.61929 -87.8711 16.3419 -321.413 -1318.35 PRESSAVG: 2497300 785.634 74.4538 44.6073 74.4538 347.861 57.78 38.9064 57.7607 -1129.47 GPRESSAVG: 2497300 787.834 71.6377 33.688 68.4707 337.486 67.2941 39.734 51.1206 -1126.95 ENERGY: 2497300 6306.9230 12274.0186 5024.4989 257.9684 -113256.0468 973.5391 0.9054 0.0000 34987.6764 -53430.5170 306.5403 -88418.1934 -53239.8239 308.1216 -12424.9494 -280.5351 455775.3848 1.3429 -0.5425 SMD 2497400 -24.7107 -3.16978 -21.2213 0 -0 112.923 PRESSURE: 2497400 -11595.9 -340.658 138.138 -340.658 -12194.6 -57.8995 128.685 -67.1845 -12299.2 GPRESSURE: 2497400 906.608 -38.2901 90.8374 -70.9022 256.42 -106.338 202.534 -66.1658 -452.099 PRESSAVG: 2497400 746.425 12.4338 47.1269 12.4338 365.537 80.2018 45.4849 73.2462 -1055.61 GPRESSAVG: 2497400 744.629 14.5358 58.7512 19.4461 378.209 74.3614 48.7951 71.504 -1057.73 ENERGY: 2497400 6357.8015 12233.0141 5060.6016 241.8128 -113389.2504 1027.1733 0.6034 0.0000 35113.2677 -53354.9759 307.6406 -88468.2437 -53175.6091 308.2592 -12029.9217 236.9764 453947.0974 18.7856 21.7040 SMD 2497500 -24.3009 -2.9076 -20.9639 0 -0 94.9705 PRESSURE: 2497500 -11460.6 -35.6749 132.618 -35.6749 -11620.5 571.897 118.471 566.254 -13691.8 GPRESSURE: 2497500 796.346 201.113 -17.8579 13.3558 708.326 354.575 -6.23955 473.213 -1440.84 PRESSAVG: 2497500 733.657 61.3814 120.14 61.3814 433.178 104.254 108.593 96.9473 -1123.1 GPRESSAVG: 2497500 722.258 54.9507 119.086 55.5622 426.524 99.6808 104.651 105.544 -1114.26 ENERGY: 2497500 6373.9072 12283.6974 5008.7492 251.7166 -113467.1920 980.7642 0.5585 0.0000 35233.3120 -53334.4870 308.6924 -88567.7990 -53145.1747 308.7483 -12257.6191 21.2758 454776.0157 14.5780 11.5067 SMD 2497600 -24.1351 -2.61306 -20.819 0 -0 84.8346 PRESSURE: 2497600 -11593.4 -539.318 95.5661 -539.318 -11711 84.0067 100.503 71.704 -13501.8 GPRESSURE: 2497600 780.262 -215.26 229.535 -256.04 582 128.081 139.225 44.6099 -1209.08 PRESSAVG: 2497600 732.208 -37.6923 106.266 -37.6923 430.076 140.461 103.382 127.881 -1245.2 GPRESSAVG: 2497600 745.365 -47.2972 107.183 -25.2051 430.878 150.949 103.127 127.238 -1261.06 ENERGY: 2497600 6285.5638 12333.6826 5068.3715 251.7087 -113539.8464 1113.2166 0.8034 0.0000 35124.5307 -53361.9690 307.7393 -88486.4997 -53184.5508 308.8404 -12268.7352 51.0610 455166.5681 -27.6396 -28.2719 SMD 2497700 -24.1682 -2.41167 -20.2938 0 -0 48.2758 PRESSURE: 2497700 -11120.8 -163.002 -18.3911 -163.002 -11839.1 36.8349 0.491727 24.2357 -12970.9 GPRESSURE: 2497700 917.667 -125.126 15.9685 -99.7335 442.403 16.4288 129.977 -73.1686 -873.144 PRESSAVG: 2497700 745.038 -48.2579 124.817 -48.2579 477.744 132.79 136.47 121.906 -1207.01 GPRESSAVG: 2497700 746.028 -30.4582 131.83 -69.186 476.711 124.467 139.96 123.528 -1204.49 ENERGY: 2497700 6419.9305 12194.2105 4982.0299 231.5835 -113839.6525 1343.7847 1.2819 0.0000 35430.5725 -53236.2591 310.4206 -88666.8315 -53045.7943 308.3275 -11976.9228 162.3088 455023.0877 5.2558 6.0829 SMD 2497800 -24.1655 -2.12692 -20.3548 0 -0 52.4461 PRESSURE: 2497800 -11505.5 106.792 194.252 106.792 -11800.4 193.915 216.545 191.264 -13017.9 GPRESSURE: 2497800 657.05 70.8199 126.947 100.175 546.667 85.1278 -107.904 78.4186 -1131.46 PRESSAVG: 2497800 732.656 0.0475063 -3.73407 0.0475063 490.355 114.493 20.0319 108.655 -1222.33 GPRESSAVG: 2497800 718.827 -15.5781 -1.42768 12.2658 496.677 110.727 17.6275 109.441 -1216.27 ENERGY: 2497800 6457.8263 12299.8620 5009.1493 253.6113 -113461.1915 1123.5678 1.0347 0.0000 34994.2346 -53321.9054 306.5977 -88316.1400 -53140.8187 309.5517 -12107.9073 24.0850 455737.6218 0.2257 -0.2568 SMD 2497900 -24.2644 -2.43119 -20.4173 0 -0 56.7192 PRESSURE: 2497900 -11671.6 392.968 274.239 392.968 -11973.9 -237.863 287.502 -244.541 -13351.5 GPRESSURE: 2497900 673.501 159.376 -66.1846 179.376 308.25 -23.202 -34.8681 -58.98 -1190.03 PRESSAVG: 2497900 664.752 29.2554 46.668 29.2554 531.967 102.454 60.508 99.7772 -1220.84 GPRESSAVG: 2497900 681.306 33.2339 36.1677 18.0272 529.26 105.343 49.9952 92.8554 -1223.1 ENERGY: 2497900 6350.6305 12322.9127 4983.4782 261.1245 -113514.1424 964.8840 0.5201 0.0000 35303.3486 -53327.2438 309.3060 -88630.5924 -53132.4320 309.1491 -12332.3439 -69.4250 455392.9403 -8.0396 -4.1776 SMD 2498000 -24.2685 -2.47453 -20.7074 0 -0 76.7986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2498000 -11987.4 10.343 262.829 10.343 -11803.5 329.273 272.056 317.968 -14146.8 GPRESSURE: 2498000 258.193 -76.0348 3.00679 74.8546 546.832 389.971 137.797 358.478 -1726 PRESSAVG: 2498000 686.382 -35.1067 90.403 -35.1067 550.81 94.0075 99.2732 85.7188 -1236.79 GPRESSAVG: 2498000 682.678 -46.4372 89.9165 -26.9129 554.148 96.6824 94.8788 73.8326 -1224.46 TIMING: 2498000 CPU: 58113.3, 0.023151/step Wall: 58113.3, 0.023151/step, 22.5207 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2498000 6510.4114 12397.9459 4983.4185 236.9334 -113489.6990 1041.1333 1.0037 0.0000 35010.7761 -53308.0767 306.7426 -88318.8528 -53120.9537 308.9271 -12645.9233 -306.9916 455814.1112 0.1354 4.1213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2498000 WRITING COORDINATES TO DCD FILE AT STEP 2498000 WRITING COORDINATES TO RESTART FILE AT STEP 2498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2498000 FINISHED WRITING RESTART VELOCITIES SMD 2498100 -23.9416 -2.64943 -20.2818 0 -0 47.1633 PRESSURE: 2498100 -11643.5 -462.799 219.123 -462.799 -12072.3 67.703 229.26 58.2649 -13608 GPRESSURE: 2498100 762.879 -105.727 123.326 -93.0526 384.427 155.816 418.448 126.991 -1508.95 PRESSAVG: 2498100 714.984 -22.5332 70.3654 -22.5332 511.384 43.8697 77.3366 31.698 -1252.39 GPRESSAVG: 2498100 707.577 -11.3187 69.5224 -18.2229 511.167 47.3375 96.7091 37.6447 -1276.86 ENERGY: 2498100 6373.5675 12319.6329 4978.0083 256.5092 -113595.9703 1112.6647 1.3533 0.0000 35157.9120 -53396.3225 308.0318 -88554.2345 -53214.3510 308.6483 -12441.2880 -120.5491 454272.7738 -8.6752 -19.3734 SMD 2498200 -23.7302 -2.53071 -20.5625 0 -0 66.5956 PRESSURE: 2498200 -11366.7 164.171 -10.9655 164.171 -11599.2 -125.421 2.41783 -129.806 -13120.5 GPRESSURE: 2498200 1237.19 61.8294 68.4087 232.116 869.193 -240.361 -28.0769 -171.714 -1051.1 PRESSAVG: 2498200 767.728 90.6912 52.0311 90.6912 553.658 116.213 65.9344 107.449 -1361.25 GPRESSAVG: 2498200 773.044 89.7526 59.8443 89.0591 550.233 111.203 48.2602 108.734 -1350.84 ENERGY: 2498200 6336.2054 12247.8291 4988.6826 244.0979 -113706.6933 1205.2227 1.0384 0.0000 35301.8888 -53381.7286 309.2932 -88683.6174 -53192.3859 308.7522 -12028.8018 351.7598 454732.1745 -13.2867 -9.1877 SMD 2498300 -23.7346 -2.47385 -20.6249 0 -0 70.864 PRESSURE: 2498300 -11937.5 -157.734 59.9369 -157.734 -12108.6 612.904 78.5805 620.186 -14016.1 GPRESSURE: 2498300 152.63 14.5722 73.0602 -12.7323 -32.6507 246.196 48.8316 401.547 -1887.51 PRESSAVG: 2498300 823.9 120.298 10.7539 120.298 536.406 110.625 25.2984 109.71 -1261.37 GPRESSAVG: 2498300 817.752 119.496 3.8908 120.531 533.201 115.286 33.1238 111.668 -1260.4 ENERGY: 2498300 6377.5848 12344.3284 4994.4812 253.7807 -113657.7063 1123.7606 3.0411 0.0000 35256.8296 -53303.8999 308.8984 -88560.7295 -53119.9274 309.1132 -12687.3964 -589.1772 456032.0362 32.9779 30.1831 SMD 2498400 -23.6908 -2.51279 -20.5552 0 -0 65.951 PRESSURE: 2498400 -11605.5 -3.68919 -448.335 -3.68919 -11593.5 361.222 -446.038 378.004 -13492 GPRESSURE: 2498400 686.677 -63.4455 -5.36764 -151.946 446.655 283.531 -278.367 26.6528 -1172.73 PRESSAVG: 2498400 765.351 101.277 -39.5286 101.277 405.291 230.053 -26.2932 242.994 -1227.33 GPRESSAVG: 2498400 771.25 106.659 -31.8252 90.4334 399.972 223.277 -28.8892 237.564 -1225.21 ENERGY: 2498400 6505.6909 12124.6118 5076.8393 243.3071 -113593.1648 1312.6912 1.7148 0.0000 35147.1801 -53181.1297 307.9377 -88328.3098 -52992.9331 308.9558 -12230.3442 -13.1323 455283.2124 -18.8955 -17.9959 SMD 2498500 -24.06 -2.57845 -20.6103 0 -0 69.7083 PRESSURE: 2498500 -11575 -270.254 -383.347 -270.254 -10993.7 316.645 -371.725 326.475 -13483.8 GPRESSURE: 2498500 710.206 12.675 -182.874 -111.487 723.859 -13.2584 -96.5958 172.255 -1137.38 PRESSAVG: 2498500 752.255 46.4579 -112.589 46.4579 486.105 196.112 -105.399 209.596 -1207.79 GPRESSAVG: 2498500 758.476 49.2408 -114.002 44.6348 496.147 199.789 -98.2649 218.574 -1211.82 ENERGY: 2498500 6504.4759 12288.7022 5039.8278 247.3458 -113601.9309 1336.1139 1.8466 0.0000 35105.0839 -53078.5348 307.5689 -88183.6187 -52900.7931 308.4386 -12017.4822 98.8931 455758.9861 10.1902 14.2680 SMD 2498600 -24.1913 -2.57757 -20.4477 0 -0 58.3423 PRESSURE: 2498600 -11375.2 -150.274 -213.627 -150.274 -11211.9 214.834 -201.904 212.81 -13468.3 GPRESSURE: 2498600 888.311 70.443 -77.5663 129.101 610.258 -59.2331 -44.9386 118.528 -1228.84 PRESSAVG: 2498600 727.203 55.5674 -88.4604 55.5674 430.917 176.544 -73.7783 181.826 -1148.64 GPRESSAVG: 2498600 722.248 51.604 -93.5033 79.6464 429.204 177.018 -70.6531 188.291 -1154.05 ENERGY: 2498600 6446.0928 12265.0931 5069.0485 236.3770 -113598.6326 1309.4421 1.3319 0.0000 35193.7409 -53077.5063 308.3457 -88271.2471 -52892.8840 308.6101 -12018.4329 89.9083 456085.2470 3.1613 -0.8655 SMD 2498700 -24.2768 -2.58778 -20.644 0 -0 71.9081 PRESSURE: 2498700 -11158 -247.691 -429.05 -247.691 -11498 163.56 -413.234 153.311 -12805.1 GPRESSURE: 2498700 1257.57 10.0969 -292.293 -258.143 845.636 231.272 -231.994 106.653 -546.224 PRESSAVG: 2498700 657.36 26.7828 -53.4663 26.7828 536.3 186.707 -37.3538 180.283 -1162.75 GPRESSAVG: 2498700 650.521 31.349 -51.5402 15.5702 540.866 195.361 -35.0682 173.914 -1158.32 ENERGY: 2498700 6330.6239 12202.7785 5094.8228 238.7041 -113612.6335 1462.7156 1.0764 0.0000 35160.7940 -53121.1182 308.0570 -88281.9122 -52930.9619 308.9604 -11820.3655 518.9936 455452.2769 10.3048 11.0213 SMD 2498800 -24.5587 -2.1476 -20.3984 0 -0 54.7742 PRESSURE: 2498800 -11987.2 -42.2801 200.432 -42.2801 -12072.6 -37.184 207.529 -42.028 -13983.9 GPRESSURE: 2498800 468.767 104.399 81.6248 -60.8168 293.91 77.1056 196.428 91.4791 -1526.19 PRESSAVG: 2498800 713.969 63.6214 -16.153 63.6214 509.477 166.294 -7.15565 159.993 -1277.57 GPRESSAVG: 2498800 710.23 56.3071 -21.2532 52.3401 512.501 164.498 -18.6439 153.169 -1270.98 ENERGY: 2498800 6413.9982 12248.4179 4991.1852 228.4812 -113653.0698 1370.2793 0.8004 0.0000 35308.9601 -53090.9475 309.3551 -88399.9076 -52900.0604 309.3171 -12681.2220 -254.5042 455673.5440 -18.0420 -16.0836 SMD 2498900 -24.307 -1.96251 -20.3134 0 -0 48.8033 PRESSURE: 2498900 -12359.1 -114.308 -47.7312 -114.308 -12120.2 -225.158 -46.1039 -225.514 -13446.7 GPRESSURE: 2498900 291.997 -99.2453 -29.5777 -5.80978 260.028 -15.2668 102.999 -31.5633 -1355.19 PRESSAVG: 2498900 750.233 -3.31888 -88.9869 -3.31888 536.925 107.642 -82.0329 104.04 -1232.62 GPRESSAVG: 2498900 753.392 -7.12584 -89.7652 -4.93834 532.682 98.8311 -72.5863 106.025 -1240.59 ENERGY: 2498900 6399.4190 12364.0988 5050.3641 245.1087 -113626.7103 1413.8531 0.6617 0.0000 35029.8093 -53123.3956 306.9094 -88153.2048 -52937.0427 309.0301 -12641.9860 -267.7235 456206.4875 18.1790 15.1609 SMD 2499000 -24.4374 -2.00177 -20.1803 0 -0 39.4862 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2499000 -11603.3 74.809 124.974 74.809 -11537 -35.9598 121.494 -38.1325 -13647.7 GPRESSURE: 2499000 582.478 129.67 159.035 95.7574 695.044 19.8489 107.728 -37.2256 -1496.08 PRESSAVG: 2499000 703.993 -44.1855 -71.6943 -44.1855 680.438 22.1686 -73.363 21.9838 -1354.78 GPRESSAVG: 2499000 696.573 -38.435 -65.9182 -36.3984 680.124 27.3233 -81.4546 24.8835 -1361.06 TIMING: 2499000 CPU: 58136.5, 0.0231649/step Wall: 58136.5, 0.0231649/step, 22.5279 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2499000 6383.8420 12300.6168 5047.8637 263.6421 -113645.4829 1359.2495 0.4348 0.0000 35152.9260 -53136.9080 307.9881 -88289.8340 -52956.4624 308.9818 -12262.6738 -72.8516 455409.0215 9.8829 5.2127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2499000 WRITING COORDINATES TO DCD FILE AT STEP 2499000 WRITING COORDINATES TO RESTART FILE AT STEP 2499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2499000 FINISHED WRITING RESTART VELOCITIES SMD 2499100 -24.5313 -1.98175 -20.2224 0 -0 42.3436 PRESSURE: 2499100 -11126 -29.7933 -66.6824 -29.7933 -11781.3 21.721 -75.5163 10.8402 -13154.5 GPRESSURE: 2499100 1042.44 119.633 -187.939 143.958 259.849 29.6206 -171.417 168.938 -924.902 PRESSAVG: 2499100 735.185 -52.018 -82.6945 -52.018 465.454 91.5515 -83.9274 83.0752 -1198.53 GPRESSAVG: 2499100 749.678 -54.2965 -82.66 -55.4562 461.806 94.1859 -78.0216 82.4052 -1192.61 ENERGY: 2499100 6423.6238 12190.2846 5092.1053 265.5566 -114176.7427 1576.1699 0.5490 0.0000 35504.8255 -53123.6278 311.0712 -88628.4533 -52939.1455 309.3622 -12020.6134 125.7967 454223.8779 0.7040 6.2926 SMD 2499200 -24.7752 -2.17539 -20.7444 0 -0 78.5362 PRESSURE: 2499200 -11221.3 245.132 45.1793 245.132 -11691.8 118.295 33.9483 107.114 -12796.8 GPRESSURE: 2499200 888.995 180.473 175.961 135.062 152.441 -1.80527 -205.532 158.002 -850.365 PRESSAVG: 2499200 840.783 -31.9984 -124.721 -31.9984 354.411 136.468 -134.914 123.783 -1141.91 GPRESSAVG: 2499200 837.21 -29.2559 -123.076 -28.668 352.617 129.272 -137.526 127.508 -1143.49 ENERGY: 2499200 6514.2725 12257.4652 5033.3319 253.5505 -113796.0768 1403.1478 0.6192 0.0000 35097.6946 -53235.9951 307.5042 -88333.6896 -53055.6898 309.5564 -11903.2653 63.6903 454809.4094 17.7598 15.4448 SMD 2499300 -24.9081 -2.24103 -21.3443 0 -0 120.15 PRESSURE: 2499300 -11207 605.747 361.883 605.747 -12002.4 132.163 350.109 129.787 -13176.7 GPRESSURE: 2499300 739.154 249.405 266.557 329.971 577.097 139.77 245.968 130.656 -842.065 PRESSAVG: 2499300 665.832 -25.2287 -83.3083 -25.2287 396.419 81.2131 -95.0155 74.6097 -1131.34 GPRESSAVG: 2499300 662.46 -26.3127 -84.4548 -28.9309 403.108 87.8687 -101.526 65.7539 -1123.6 ENERGY: 2499300 6377.7814 12189.8558 5034.3575 246.0919 -113463.9744 1255.9278 0.3936 0.0000 35270.5023 -53089.0641 309.0182 -88359.5664 -52902.9682 308.7035 -12128.7392 158.0621 455447.6439 -23.0298 -19.3455 SMD 2499400 -24.739 -1.98174 -21.0967 0 -0 102.875 PRESSURE: 2499400 -11819.1 144.644 -46.7335 144.644 -11730.9 106.019 -51.2703 110.067 -12929.9 GPRESSURE: 2499400 689.971 -107.605 -5.10764 -36.6432 412.628 -120.255 143.224 -28.2037 -849.709 PRESSAVG: 2499400 664.776 -100.361 50.6442 -100.361 513.632 84.3306 43.4058 85.9627 -1181.43 GPRESSAVG: 2499400 673.912 -103.959 41.9694 -85.8684 510.609 81.2713 48.4911 90.4952 -1180.33 ENERGY: 2499400 6483.6939 12139.3805 5009.1588 242.8458 -113757.0906 1421.4092 1.0902 0.0000 35403.7444 -53055.7678 310.1856 -88459.5122 -52869.7404 309.5347 -12159.9612 84.2966 454846.4262 -1.0078 1.3956 SMD 2499500 -24.255 -1.99036 -20.8269 0 -0 84.0641 PRESSURE: 2499500 -11918.7 433.878 -345.761 433.878 -12309.4 304.485 -351.121 307.334 -13779.1 GPRESSURE: 2499500 564.824 43.7814 -206.025 355.881 164.302 82.8926 -175.858 222.109 -1529.17 PRESSAVG: 2499500 810.818 3.55929 -42.6483 3.55929 512.19 110.64 -46.2574 111.64 -1248.74 GPRESSAVG: 2499500 808.929 10.5768 -31.1057 -14.2021 511.233 109.626 -36.7364 109.686 -1259.6 ENERGY: 2499500 6505.2639 12277.0722 5088.1717 250.5830 -113458.0051 1201.5771 1.1281 0.0000 35095.3646 -53038.8445 307.4838 -88134.2091 -52849.7491 309.1279 -12669.0755 -266.6815 455383.2161 24.7567 20.1871 SMD 2499600 -23.9192 -1.92336 -20.7371 0 -0 77.7507 PRESSURE: 2499600 -11572.5 113.724 -102.207 113.724 -11614 17.1671 -106.659 14.3924 -13388.5 GPRESSURE: 2499600 749.738 -32.5973 37.0977 -15.254 658.968 -6.28574 -38.8603 137.902 -997.226 PRESSAVG: 2499600 677.851 -24.7388 -76.4028 -24.7388 589.021 110.23 -80.5865 109.941 -1290.12 GPRESSAVG: 2499600 674.484 -26.0777 -80.5712 -15.5008 588.252 106.545 -81.7995 109.654 -1285.85 ENERGY: 2499600 6405.7817 12365.2501 5087.0641 257.6264 -113763.3981 1435.1255 1.4794 0.0000 35214.5792 -52996.4918 308.5282 -88211.0710 -52803.7198 309.7519 -12191.7067 137.1598 454416.5998 -7.7498 -7.7048 SMD 2499700 -23.9879 -1.71888 -20.7393 0 -0 77.8364 PRESSURE: 2499700 -11791.4 -252.146 -351.676 -252.146 -11746.8 -76.8236 -353.726 -80.1559 -13592.2 GPRESSURE: 2499700 567.384 -75.7309 -93.0746 -193.464 275.968 105.725 -108.193 25.0051 -1387.01 PRESSAVG: 2499700 771.593 -99.9958 21.8034 -99.9958 525.618 9.79645 18.5377 7.67335 -1331.18 GPRESSAVG: 2499700 771.019 -104.66 23.1965 -98.5644 531.519 17.1036 14.4108 -2.02336 -1328.67 ENERGY: 2499700 6412.4036 12320.0290 5050.4689 248.4500 -113731.3487 1242.3606 2.6640 0.0000 35554.8784 -52900.0942 311.5097 -88454.9726 -52707.4126 310.3618 -12376.7999 -181.2183 455286.6479 -11.3216 -8.7121 SMD 2499800 -24.0673 -1.60054 -20.9671 0 -0 93.5943 PRESSURE: 2499800 -12012.7 -152.698 -141.672 -152.698 -11613.3 -1.49722 -131.997 0.384939 -13647 GPRESSURE: 2499800 408.79 -181.719 -89.0564 -49.3265 540.142 175.984 -30.6387 -47.4509 -1475.97 PRESSAVG: 2499800 885.198 -42.7967 -6.09316 -42.7967 506.999 25.45 -5.22011 25.7273 -1252.2 GPRESSAVG: 2499800 887.179 -36.7833 -7.13509 -44.0212 501.228 20.4511 2.32023 38.7628 -1252.5 ENERGY: 2499800 6450.3967 12276.1052 5061.5279 235.6116 -113283.2392 942.4049 2.3788 0.0000 35435.2122 -52879.6019 310.4613 -88314.8141 -52681.5971 310.3412 -12424.3245 -175.6791 455712.6086 46.6663 45.3032 SMD 2499900 -24.2333 -2.0901 -20.618 0 -0 69.2704 PRESSURE: 2499900 -11351.7 -102.825 -50.6058 -102.825 -11908.6 314.804 -37.3942 316.918 -13795 GPRESSURE: 2499900 749.384 -100.986 -22.5611 95.5632 440.372 227.025 177.742 249.843 -1644.24 PRESSAVG: 2499900 837.432 18.1079 -40.05 18.1079 536.642 68.3484 -29.1931 69.9622 -1378.32 GPRESSAVG: 2499900 835.46 5.52884 -41.0646 18.6599 539.876 75.7133 -40.159 63.0537 -1374.42 ENERGY: 2499900 6369.9792 12255.9952 5006.8158 228.7459 -113384.2739 1337.6332 1.1890 0.0000 35169.7019 -53014.2138 308.1351 -88183.9157 -52824.4925 309.9541 -12351.7861 -151.4958 456730.2885 -1.4164 0.3059 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2500000 -24.2209 -2.29577 -19.9332 0 -0 21.6202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2500000 -11227.3 99.1446 13.99 99.1446 -11726.4 421.187 20.993 420.663 -13106.6 GPRESSURE: 2500000 904.924 100.356 -15.0389 219.094 615.425 292.595 7.60138 564.259 -1232.53 PRESSAVG: 2500000 827.136 44.9574 -127.583 44.9574 474.817 20.5747 -113.581 20.1696 -1313.75 GPRESSAVG: 2500000 829.404 57.1362 -128.213 40.0705 472.129 12.0415 -116.927 23.1106 -1322.67 TIMING: 2500000 CPU: 58159.6, 0.0231382/step Wall: 58159.6, 0.0231382/step, 22.4955 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500000 6476.9992 12366.2153 5013.1074 263.2291 -113634.6020 1321.1924 0.2750 0.0000 35017.2802 -53176.3034 306.7996 -88193.5835 -52988.9451 308.1524 -12020.0911 95.9394 456515.8444 -3.9333 -7.0455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500000 WRITING COORDINATES TO DCD FILE AT STEP 2500000 WRITING COORDINATES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART VELOCITIES SMD 2500100 -24.1948 -2.07368 -19.4627 0 0 -11.1373 PRESSURE: 2500100 -11413.2 -35.7496 47.9719 -35.7496 -12090.2 -234.021 72.2047 -236.745 -13963.8 GPRESSURE: 2500100 729.9 -3.27161 -49.8166 -28.702 298.746 -136.278 54.6885 49.7437 -1670.5 PRESSAVG: 2500100 894.037 7.74733 -71.6762 7.74733 494.351 66.8475 -54.4465 67.2419 -1313.26 GPRESSAVG: 2500100 881.692 7.16978 -71.2421 3.6453 494.656 64.4509 -39.9147 72.5791 -1304.76 ENERGY: 2500100 6555.9593 12272.1054 5012.6793 235.8536 -113547.0576 1227.0892 0.9411 0.0000 35194.1750 -53048.2546 308.3495 -88242.4295 -52868.0348 309.3116 -12489.0486 -213.9528 455926.3238 25.0431 23.8639 SMD 2500200 -23.8873 -2.68793 -19.6616 0 -0 2.61387 PRESSURE: 2500200 -10416.2 -111.325 -71.8636 -111.325 -11641.5 31.1505 -61.6363 27.0121 -13996.2 GPRESSURE: 2500200 1288.19 -120.178 16.7006 48.8717 565.463 245.21 -46.0295 73.3878 -1495.1 PRESSAVG: 2500200 870.828 -27.3255 47.6741 -27.3255 385.45 35.7098 62.7572 33.9589 -1341.04 GPRESSAVG: 2500200 876.756 -36.4414 50.8013 -16.3701 385.717 37.1712 53.4982 34.8353 -1341.55 ENERGY: 2500200 6481.1768 12281.7831 5077.3421 241.5532 -113406.4932 1196.9786 0.5434 0.0000 35095.2035 -53031.9126 307.4823 -88127.1160 -52842.2201 309.2062 -12017.9888 119.5172 456260.3026 -28.2539 -26.3603 LDB: ============= START OF LOAD BALANCING ============== 58208.6 LDB: ============== END OF LOAD BALANCING =============== 58208.6 SMD 2500300 -24.6121 -2.94407 -20.1478 0 -0 36.3238 PRESSURE: 2500300 -10780 -369.484 -134.628 -369.484 -10945.5 112.018 -144.453 106.742 -13537.3 GPRESSURE: 2500300 1086.24 -40.8353 -86.8852 -116.791 1262.32 167.414 -79.9694 166.232 -1164.51 PRESSAVG: 2500300 811.377 61.8444 -26.4415 61.8444 381.029 24.8898 -28.2763 21.0716 -1216.42 GPRESSAVG: 2500300 815.441 72.1624 -28.5232 59.3502 381.017 30.732 -32.4778 16.3496 -1222.63 ENERGY: 2500300 6331.8250 12303.1659 5089.9864 238.7464 -113689.6864 1493.1976 1.0865 0.0000 35203.0275 -53028.6510 308.4270 -88231.6785 -52840.1376 309.3541 -11754.2532 394.6821 455645.0973 -8.0057 -8.7248 LDB: ============= START OF LOAD BALANCING ============== 58211 LDB: TIME 58211 LOAD: AVG 1.54381 MAX 1.58308 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26291 LDB: TIME 58211 LOAD: AVG 1.54381 MAX 1.58308 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26291 LDB: ============== END OF LOAD BALANCING =============== 58211 SMD 2500400 -24.2775 -2.64958 -20.1909 0 -0 39.2453 PRESSURE: 2500400 -11374.2 -464.852 -324.133 -464.852 -12244.8 -234.312 -338.903 -234.785 -13680.9 GPRESSURE: 2500400 747.03 -100.877 -496.182 -143.543 348.505 -308.579 -199.073 -206.853 -1561.43 PRESSAVG: 2500400 935.595 20.4888 54.3441 20.4888 467.763 -51.1456 44.511 -51.5356 -1362.44 GPRESSAVG: 2500400 940.506 13.7345 63.7344 21.5769 466.715 -44.9728 40.481 -43.3062 -1361.21 ENERGY: 2500400 6457.4427 12297.7048 5140.1665 251.2987 -113632.0693 1183.5719 0.9955 0.0000 35331.6029 -52969.2864 309.5535 -88300.8893 -52787.7006 309.7743 -12433.2903 -155.2993 455255.9366 13.6411 15.3384 SMD 2500500 -24.1937 -2.73089 -20.2924 0 -0 46.2311 PRESSURE: 2500500 -10666.4 164.087 -147.735 164.087 -11687.3 -137.293 -162.345 -140.182 -12950.3 GPRESSURE: 2500500 1433.85 259.893 -140.531 219.967 945.363 -127.569 -107.32 -146.747 -760.952 PRESSAVG: 2500500 919.921 104.343 -119.533 104.343 332.26 -54.3195 -136.797 -53.6906 -1259.46 GPRESSAVG: 2500500 915.83 98.963 -129.821 99.0506 331.484 -57.607 -123.395 -62.6593 -1250.97 ENERGY: 2500500 6380.5299 12353.0731 5067.7173 222.5272 -113613.9168 1259.4213 0.8066 0.0000 35383.3534 -52946.4881 310.0069 -88329.8415 -52762.9801 309.8199 -11767.9981 539.4199 453704.1110 -2.4277 -1.2182 SMD 2500600 -24.7651 -2.38361 -20.4463 0 -0 56.858 PRESSURE: 2500600 -11626.6 -18.6995 -423.65 -18.6995 -12250 55.8031 -436.406 60.6564 -13852.3 GPRESSURE: 2500600 816.094 -119.442 -225.891 85.7658 390.72 -140.016 -118.241 56.7558 -1501.02 PRESSAVG: 2500600 766.173 -13.6046 -80.4484 -13.6046 472.881 25.8561 -97.0754 28.6265 -1188.58 GPRESSAVG: 2500600 765.391 -11.9013 -69.0717 -15.3444 473.023 21.0651 -93.4321 24.5577 -1192.68 ENERGY: 2500600 6281.5860 12365.3232 5112.8145 242.1053 -113232.9337 958.3698 0.9874 0.0000 35348.6820 -52923.0655 309.7032 -88271.7475 -52731.6828 310.1920 -12576.3039 -98.0669 455063.8425 16.8235 15.2455 SMD 2500700 -24.6585 -2.51435 -19.9072 0 -0 19.3324 PRESSURE: 2500700 -12224.2 102.214 -222.952 102.214 -12077.6 -29.5366 -222.604 -28.0346 -13909 GPRESSURE: 2500700 340.369 -87.0868 -113.63 31.9364 251.744 -19.7391 -32.405 -17.1105 -1685.18 PRESSAVG: 2500700 771.033 -14.8023 -187.18 -14.8023 554.418 85.5572 -192.976 87.0463 -1378.51 GPRESSAVG: 2500700 768.252 -13.2508 -197.502 -16.5016 550.1 82.4798 -183.645 106.916 -1373.17 ENERGY: 2500700 6459.3149 12389.5064 5067.5428 247.3097 -113456.8532 1061.6689 0.5138 0.0000 35373.9260 -52857.0708 309.9243 -88230.9967 -52676.1537 310.0952 -12736.9257 -364.3543 455309.6866 -17.6867 -18.2731 SMD 2500800 -24.6541 -2.86922 -19.6177 0 0 -0.855223 PRESSURE: 2500800 -11898.2 -74.5621 23.7468 -74.5621 -11126.1 -60.815 42.2154 -60.8134 -13024.4 GPRESSURE: 2500800 474.449 -213.077 204.729 -76.3449 671.078 140.621 85.8618 -20.1934 -1220.18 PRESSAVG: 2500800 719.459 -93.4612 -5.20581 -93.4612 498.17 -0.418377 6.53861 -0.346102 -1106.31 GPRESSAVG: 2500800 721.445 -92.8106 -3.23913 -88.1517 493.173 1.77995 -14.3348 -10.8874 -1123.79 ENERGY: 2500800 6404.6066 12316.6889 5016.0094 244.5607 -113276.4335 1194.6823 1.4033 0.0000 35241.2696 -52857.2127 308.7621 -88098.4823 -52668.7847 310.6029 -12016.2602 -24.8854 456432.5266 37.1049 30.2754 SMD 2500900 -24.4298 -2.88018 -19.7068 0 -0 5.26649 PRESSURE: 2500900 -12052.5 144.489 75.8659 144.489 -12195.3 24.186 94.5603 22.6079 -14064.3 GPRESSURE: 2500900 374.728 -21.6306 93.0993 234.549 -252.672 89.1818 -60.7861 -28.7833 -1847.65 PRESSAVG: 2500900 767.34 -107.219 -67.5348 -107.219 489.248 47.2499 -49.7853 44.3155 -1324.98 GPRESSAVG: 2500900 772.171 -100.715 -73.1578 -107.477 493.867 51.4532 -42.4408 44.1783 -1312.34 ENERGY: 2500900 6407.9445 12274.5821 5027.5239 239.6172 -113132.8988 944.7620 1.3307 0.0000 35471.5680 -52765.5704 310.7798 -88237.1384 -52575.5037 310.5878 -12770.7105 -575.1968 457083.5740 -22.7967 -15.4336 SMD 2501000 -24.6855 -2.34661 -20.1227 0 -0 34.0901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2501000 -10902.9 -95.0696 398.314 -95.0696 -11370.3 238.241 401.663 229.739 -12303.5 GPRESSURE: 2501000 1430.83 -61.8014 138.566 -231.939 928.694 136.097 161.815 110.711 -177.116 PRESSAVG: 2501000 942.612 -57.5175 102.884 -57.5175 436.83 204.812 118.3 199.104 -1276.46 GPRESSAVG: 2501000 939.715 -68.2991 107.664 -60.1216 442.503 198.292 107.271 194.707 -1276.87 TIMING: 2501000 CPU: 58182.9, 0.0232944/step Wall: 58182.9, 0.0232944/step, 22.6409 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2501000 6405.7713 12226.7837 4976.5409 258.2548 -113608.4805 1513.4681 1.2242 0.0000 35412.9478 -52813.4898 310.2662 -88226.4375 -52628.2148 309.9799 -11525.5523 727.4689 455436.7974 34.3288 35.1172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2501000 WRITING COORDINATES TO DCD FILE AT STEP 2501000 WRITING COORDINATES TO RESTART FILE AT STEP 2501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2501000 FINISHED WRITING RESTART VELOCITIES SMD 2501100 -24.6481 -1.86837 -20.5946 0 -0 66.8112 PRESSURE: 2501100 -11515.5 -113.811 118.161 -113.811 -11715.4 -18.2532 119.342 -18.8058 -13225.3 GPRESSURE: 2501100 842.321 -151.767 33.9416 -251.829 502.987 144.368 -131.082 23.7129 -1014.54 PRESSAVG: 2501100 841.302 -37.3521 12.9918 -37.3521 333.87 94.1298 15.5815 86.2903 -1194.65 GPRESSAVG: 2501100 837.507 -34.0907 21.506 -27.8607 329.575 102.741 15.6981 93.5832 -1197 ENERGY: 2501100 6479.2537 12250.5102 4991.5441 238.9841 -113491.8933 1321.7911 1.7763 0.0000 35367.9570 -52840.0768 309.8720 -88208.0338 -52654.1403 310.1997 -12152.0723 110.2560 456235.1764 -6.4931 -9.9732 SMD 2501200 -24.3159 -1.72015 -20.6816 0 -0 72.7838 PRESSURE: 2501200 -11558.4 120.848 230.664 120.848 -11606.4 -183.188 224.966 -180.602 -13310.3 GPRESSURE: 2501200 739.362 -140.314 394.728 -13.3681 393.595 4.53956 105.127 17.0551 -1320.58 PRESSAVG: 2501200 772.551 -55.4907 -72.1554 -55.4907 364.023 72.9222 -71.3425 73.849 -1198.18 GPRESSAVG: 2501200 772.73 -47.2241 -75.3518 -63.2157 375.144 78.6033 -68.1381 59.967 -1201.91 ENERGY: 2501200 6462.6925 12255.1958 5064.7052 239.0539 -113442.7023 1334.2150 2.7671 0.0000 35347.9694 -52736.1032 309.6969 -88084.0727 -52552.5964 309.6297 -12158.3823 -62.5408 456085.8176 -20.5364 -18.0136 SMD 2501300 -24.3836 -1.84293 -20.2846 0 -0 45.1336 PRESSURE: 2501300 -11453 -273.726 282.94 -273.726 -11574.7 -209.174 279.348 -194.434 -13935.7 GPRESSURE: 2501300 688.325 -105.811 233.863 -33.5722 517.699 -154.95 305.602 -243.557 -1440.37 PRESSAVG: 2501300 857.243 -7.63009 26.1029 -7.63009 441.766 -6.87077 18.1969 1.02124 -1297.37 GPRESSAVG: 2501300 853.605 -18.5705 31.3267 -1.54484 435.047 -11.9998 13.0999 1.71689 -1294.55 ENERGY: 2501300 6431.8641 12335.2714 5040.6067 241.5921 -113357.6435 1202.5544 1.2979 0.0000 35349.2205 -52755.2364 309.7079 -88104.4569 -52568.6022 310.4197 -12321.1243 -78.1145 454628.8988 0.5472 -1.9647 SMD 2501400 -24.4421 -2.4295 -20.6275 0 -0 68.8892 PRESSURE: 2501400 -11541.4 -397.297 -290.121 -397.297 -12184.7 260.027 -292.379 270.261 -14096.8 GPRESSURE: 2501400 734.169 15.3548 31.4053 -184.4 29.4559 110.699 -38.1157 -5.69308 -1727.72 PRESSAVG: 2501400 828.082 -72.1433 -91.7919 -72.1433 442.011 -27.3307 -96.2384 -16.3439 -1270.54 GPRESSAVG: 2501400 823.323 -72.3708 -98.3413 -69.3049 433.932 -27.0214 -84.5625 -8.20243 -1274.46 ENERGY: 2501400 6423.2492 12374.3283 5051.5308 238.8413 -113227.7870 1005.1702 1.0678 0.0000 35373.8550 -52759.7443 309.9237 -88133.5993 -52575.4214 310.3009 -12607.6462 -321.3653 455451.2690 -0.1501 -5.7360 SMD 2501500 -24.0508 -2.68822 -20.6621 0 -0 71.221 PRESSURE: 2501500 -10566.4 -432.067 -154.404 -432.067 -11640.1 99.2815 -164.909 103.122 -13582.8 GPRESSURE: 2501500 1368.56 -198.64 191.576 -199.353 313.896 -17.0871 -119.222 -92.1633 -1567.53 PRESSAVG: 2501500 1018.72 -163.956 -64.0838 -163.956 339.063 43.6957 -72.9157 49.5006 -1258.17 GPRESSAVG: 2501500 1035.04 -160.423 -58.3723 -164.354 336.365 40.0797 -76.6728 48.3212 -1263.81 ENERGY: 2501500 6370.1470 12326.8080 5092.9477 246.3191 -113469.0291 1446.0180 0.9417 0.0000 35105.0978 -52880.7498 307.5690 -87985.8477 -52700.9786 310.2725 -11929.7691 38.3069 455739.6015 33.2050 35.8630 SMD 2501600 -23.6649 -2.38598 -20.5618 0 -0 64.1856 PRESSURE: 2501600 -10615.9 -67.1403 -510.116 -67.1403 -11221.8 248.523 -517.326 250.193 -13145.2 GPRESSURE: 2501600 1318.01 -43.5213 -181.773 -62.2578 736.346 281.859 -35.6443 154.094 -1141.29 PRESSAVG: 2501600 849.191 -16.4989 -1.95714 -16.4989 445.056 -4.1877 -11.4944 -2.30939 -1350.86 GPRESSAVG: 2501600 838.746 -20.226 0.255601 -30.6387 450.969 -1.46494 -15.6114 -1.31813 -1349.03 ENERGY: 2501600 6324.7042 12213.1713 5035.2665 252.0348 -113433.9804 1327.4074 0.7778 0.0000 35421.5852 -52859.0330 310.3419 -88280.6182 -52667.2381 309.5614 -11660.9950 304.3569 455723.5758 -18.8702 -19.7704 SMD 2501700 -23.6015 -2.68108 -20.8873 0 -0 86.7314 PRESSURE: 2501700 -11240 -81.876 98.3933 -81.876 -11820.5 -131.654 92.5484 -113.482 -12992.7 GPRESSURE: 2501700 918.108 -39.2416 99.9657 20.8513 394.381 82.1353 297.16 -27.4459 -927.253 PRESSAVG: 2501700 792.941 7.59463 -4.17837 7.59463 390.703 41.4099 -11.9324 51.7359 -1319.85 GPRESSAVG: 2501700 791.4 7.05786 -13.1953 12.6259 402.91 33.6909 -12.2278 50.664 -1316.4 ENERGY: 2501700 6408.9251 12235.7429 5030.0120 247.3584 -113591.8647 1365.5371 1.1657 0.0000 35393.8998 -52909.2239 310.0993 -88303.1236 -52721.4477 310.2020 -12017.7492 128.4118 456171.3277 -45.4020 -40.6958 SMD 2501800 -23.7324 -2.9455 -20.8679 0 -0 85.3116 PRESSURE: 2501800 -11161.6 -126.735 -183.106 -126.735 -11936.9 38.548 -182.711 46.0138 -13924.3 GPRESSURE: 2501800 647.307 -56.8136 -195.992 -36.1516 255.336 37.5382 55.9546 70.9637 -1702.54 PRESSAVG: 2501800 773.518 -41.3833 -49.4402 -41.3833 559.061 35.6403 -52.1304 50.7626 -1245.27 GPRESSAVG: 2501800 777.43 -33.4809 -44.8504 -37.6651 559.448 45.6234 -54.2882 52.9302 -1248.39 ENERGY: 2501800 6302.8703 12268.4364 5085.3731 247.3202 -113424.6185 1295.7902 0.2524 0.0000 35380.1698 -52844.4061 309.9790 -88224.5759 -52655.1356 310.0371 -12340.9230 -266.6315 457548.9068 29.1014 29.4955 SMD 2501900 -23.7021 -2.83844 -21.1064 0 -0 101.815 PRESSURE: 2501900 -11098.1 -7.2023 -246.201 -7.2023 -11661.8 -68.7268 -253.269 -57.3626 -13869 GPRESSURE: 2501900 744.636 74.6562 -62.7816 1.46266 542.272 55.3301 -16.5469 -14.9093 -1436.68 PRESSAVG: 2501900 884.348 -77.5635 -79.4265 -77.5635 524.571 50.0185 -81.751 60.3324 -1371.78 GPRESSAVG: 2501900 885.156 -73.341 -80.6774 -76.3537 514.961 48.501 -77.4582 56.7392 -1366.67 ENERGY: 2501900 6334.4681 12265.9248 5024.2894 270.5446 -113342.1896 1283.5068 0.5184 0.0000 35293.3300 -52869.6075 309.2182 -88162.9375 -52679.5147 310.0712 -12209.6371 -49.9222 457930.5984 12.3786 11.1485 SMD 2502000 -23.8058 -2.70265 -20.7829 0 -0 79.2713 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2502000 -10677.5 -52.8973 -367.661 -52.8973 -11432.8 -77.6524 -365.376 -60.6067 -13237.6 GPRESSURE: 2502000 1389.2 -191.455 -346.663 -60.0049 824.98 -49.2571 -98.4023 -7.70417 -893.839 PRESSAVG: 2502000 810.939 78.7287 -165.734 78.7287 495.476 27.0141 -165.498 42.3721 -1349.38 GPRESSAVG: 2502000 808.833 64.2693 -165.435 79.0539 498.27 19.3017 -155.177 49.5852 -1351.13 TIMING: 2502000 CPU: 58206.2, 0.0233542/step Wall: 58206.2, 0.0233542/step, 22.6925 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2502000 6366.1211 12233.6836 4998.1119 237.7564 -113584.1761 1601.8129 1.5491 0.0000 35269.6264 -52875.5145 309.0105 -88145.1409 -52690.6538 309.6590 -11782.6264 440.1135 457588.7943 -14.3210 -14.6756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2502000 WRITING COORDINATES TO DCD FILE AT STEP 2502000 WRITING COORDINATES TO RESTART FILE AT STEP 2502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2502000 FINISHED WRITING RESTART VELOCITIES SMD 2502100 -24.13 -2.23822 -21.0435 0 -0 97.3085 PRESSURE: 2502100 -11174.9 1.6994 -245.433 1.6994 -11327.3 -137.93 -259.458 -122.574 -13884.1 GPRESSURE: 2502100 741.34 -93.6911 -203.582 78.1007 540.634 -156.731 -215.555 6.31382 -1644.36 PRESSAVG: 2502100 889.857 -22.6287 -77.1983 -22.6287 540.237 16.3969 -81.3676 31.9435 -1424.27 GPRESSAVG: 2502100 895.412 -21.0499 -71.1586 -19.3096 530.778 20.3979 -88.7102 27.9937 -1427.4 ENERGY: 2502100 6306.2277 12275.8578 4985.5421 249.5503 -113381.2079 1385.0117 0.5597 0.0000 35276.9529 -52901.5056 309.0747 -88178.4584 -52712.5517 309.1917 -12128.7816 -120.7964 457588.1502 1.9426 -0.4039 SMD 2502200 -24.9006 -1.75007 -21.4596 0 -0 126.147 PRESSURE: 2502200 -11609.1 -265.796 -368.502 -265.796 -11505.8 -134.359 -381.446 -118.185 -13469 GPRESSURE: 2502200 648.171 -331.536 -215.979 -277.954 420.122 -185.449 -282.307 -323.205 -1092.28 PRESSAVG: 2502200 806.96 31.6682 -69.5339 31.6682 571.65 -110.625 -83.4344 -96.7698 -1330.26 GPRESSAVG: 2502200 808.486 42.2501 -69.4924 17.5004 575.518 -108.96 -86.8768 -93.0161 -1329.26 ENERGY: 2502200 6364.0104 12324.4211 5011.5546 255.5739 -113481.2721 1282.1208 0.6739 0.0000 35307.0289 -52935.8886 309.3382 -88242.9175 -52751.9602 309.4979 -12194.6407 -7.9964 457063.4692 16.1163 18.2490 SMD 2502300 -25.3864 -1.4788 -21.7393 0 -0 145.512 PRESSURE: 2502300 -11324.3 -173.533 -507.465 -173.533 -11802.2 -170.816 -516.79 -146.188 -13596.8 GPRESSURE: 2502300 910.09 -214.721 -295.258 -9.7075 482.113 -147.999 -312.007 -132.107 -1580.75 PRESSAVG: 2502300 677.585 21.8462 -185.391 21.8462 492.649 -73.4125 -195.391 -52.9746 -1244.64 GPRESSAVG: 2502300 669.607 14.8496 -185.012 35.8996 495.826 -76.7124 -191.789 -64.4042 -1241.76 ENERGY: 2502300 6450.6105 12267.2339 5079.2259 244.4365 -113481.2059 1268.0902 1.6762 0.0000 35204.3908 -52965.5419 308.4390 -88169.9327 -52779.8641 309.3816 -12241.0861 -62.8497 457242.0514 -24.8022 -25.4435 SMD 2502400 -25.2935 -1.1763 -21.5644 0 -0 133.29 PRESSURE: 2502400 -11480.7 309.948 -411.556 309.948 -11607.9 -54.7476 -424.065 -38.4726 -13516.4 GPRESSURE: 2502400 790.759 84.8003 -299.073 203.945 518.797 24.8352 -268.292 67.4543 -1455.86 PRESSAVG: 2502400 744.488 56.1461 -67.1497 56.1461 541.79 -39.9528 -79.5823 -16.1507 -1280.83 GPRESSAVG: 2502400 743.701 66.0921 -69.5389 57.2349 540.452 -36.9347 -71.382 -14.1544 -1281.53 ENERGY: 2502400 6448.9602 12320.9350 5065.4685 240.7521 -113798.6361 1390.5238 1.5935 0.0000 35365.0794 -52965.3236 309.8468 -88330.4030 -52777.2626 310.1335 -12201.6655 -48.7680 456448.9800 1.8146 0.8731 SMD 2502500 -25.0218 -1.52759 -20.7828 0 -0 78.9173 PRESSURE: 2502500 -11479.8 212.7 -31.8351 212.7 -11365 -184.595 -50.7783 -169.799 -13940.1 GPRESSURE: 2502500 651.036 99.7571 58.189 111.777 640.376 -170.106 -8.05273 -15.4153 -1850.47 PRESSAVG: 2502500 785.106 28.5525 44.5655 28.5525 557.785 34.1884 28.4928 46.9832 -1350.9 GPRESSAVG: 2502500 791.478 14.4673 37.8111 22.9318 559.638 38.4644 29.3173 46.636 -1352.91 ENERGY: 2502500 6391.8260 12230.3357 5076.9033 258.0934 -113238.1613 1087.9080 1.6754 0.0000 35143.9030 -53047.5165 307.9090 -88191.4195 -52859.4889 309.0278 -12261.6170 -186.3515 457227.8167 -2.6691 -0.5979 SMD 2502600 -24.9969 -1.70658 -20.0783 0 -0 29.8956 PRESSURE: 2502600 -11346 186.599 26.9648 186.599 -11455.5 -52.8032 17.022 -50.826 -13530.9 GPRESSURE: 2502600 641.887 90.093 67.6722 209.066 821.954 9.83069 254.955 -15.4841 -1280.61 PRESSAVG: 2502600 795.665 135.412 139.228 135.412 422.672 -51.4596 124.209 -47.2021 -1253.63 GPRESSAVG: 2502600 793.163 138.882 138.48 123.572 423.979 -60.392 118.127 -41.9425 -1251.37 ENERGY: 2502600 6359.8966 12294.1440 5015.3594 252.5048 -113188.2487 1159.7059 0.9365 0.0000 35072.9701 -53032.7315 307.2876 -88105.7016 -52848.9455 308.4953 -12110.7769 61.0779 456893.8565 -11.7642 -11.4080 SMD 2502700 -24.3817 -1.56913 -19.5733 0 0 -5.25684 PRESSURE: 2502700 -11525.7 67.087 68.9265 67.087 -11199.1 -373.773 51.9627 -367.783 -13762.6 GPRESSURE: 2502700 496.106 228.487 1.95205 212.309 618.224 -109.788 4.10383 -68.7418 -1504.9 PRESSAVG: 2502700 805.768 147.111 161.565 147.111 533.832 -105.816 147.532 -101.14 -1373.34 GPRESSAVG: 2502700 808.712 141.233 167.64 158.719 531.399 -96.3194 140.482 -108.038 -1373.74 ENERGY: 2502700 6356.9529 12279.4446 5025.3985 239.0587 -113390.1269 1206.3989 0.8048 0.0000 35222.9725 -53059.0961 308.6018 -88282.0685 -52875.5210 308.8726 -12162.4279 -130.1889 455745.0468 -11.2472 -11.2108 SMD 2502800 -24.3619 -2.18374 -19.8681 0 -0 15.1522 PRESSURE: 2502800 -11426.9 -182.329 -297.765 -182.329 -11841.9 -89.0359 -321.992 -81.9148 -13360 GPRESSURE: 2502800 599.412 -135.502 -114.235 -13.1547 401.013 -60.27 -42.9482 -13.3826 -1119.21 PRESSAVG: 2502800 810.078 111.382 65.3585 111.382 437.567 -30.8037 40.9067 -24.4806 -1252.11 GPRESSAVG: 2502800 818.857 119.81 55.0821 108.313 439.929 -41.3243 44.5677 -16.979 -1251.65 ENERGY: 2502800 6356.5712 12207.4151 5017.3324 257.0703 -113380.6375 1141.4799 1.2956 0.0000 35344.1730 -53055.2999 309.6637 -88399.4730 -52869.2538 308.4540 -12209.5916 -39.5943 457173.6063 -1.4882 2.3803 SMD 2502900 -24.3712 -2.33496 -19.7242 0 -0 5.08845 PRESSURE: 2502900 -11454.3 -129.975 -143.668 -129.975 -11979.5 -137.895 -165.833 -120.062 -13493.8 GPRESSURE: 2502900 668.804 68.3165 -60.8511 20.9083 490.966 -126.304 -84.4825 34.1285 -953.448 PRESSAVG: 2502900 664.69 21.4563 31.7709 21.4563 517.687 -58.067 8.75274 -46.5395 -1155.7 GPRESSAVG: 2502900 654.287 18.5683 38.9441 19.1146 515.645 -59.8908 -2.59062 -44.0755 -1155.41 ENERGY: 2502900 6420.1692 12285.3017 5047.1669 231.8366 -113337.8502 1153.9872 1.3718 0.0000 35025.6171 -53172.3997 306.8727 -88198.0168 -52987.3289 307.9192 -12309.1720 68.7742 456656.1323 8.8919 4.8422 SMD 2503000 -24.5644 -2.51554 -19.5851 0 0 -4.6456 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2503000 -11574.2 -278.348 52.0434 -278.348 -12406 -658.233 25.8395 -634.828 -14035.7 GPRESSURE: 2503000 788.997 -123.782 -146.829 -108.573 38.7242 -239.848 -82.2317 -340.586 -1554.32 PRESSAVG: 2503000 867.634 -32.4966 83.208 -32.4966 513.515 -196.317 57.2477 -175.352 -1304.83 GPRESSAVG: 2503000 874.823 -31.0531 72.4105 -29.6524 514.383 -180.976 69.3192 -170.014 -1300.89 TIMING: 2503000 CPU: 58229.5, 0.0232279/step Wall: 58229.5, 0.0232279/step, 22.5634 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2503000 6376.3554 12221.6804 5034.1316 254.4554 -113518.1963 1234.8752 1.8863 0.0000 35215.5892 -53179.2228 308.5371 -88394.8120 -52995.6738 308.2105 -12672.0024 -242.1983 456043.4484 25.4410 29.4390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2503000 WRITING COORDINATES TO DCD FILE AT STEP 2503000 WRITING COORDINATES TO RESTART FILE AT STEP 2503000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2503000 FINISHED WRITING RESTART VELOCITIES SMD 2503100 -24.5033 -2.4906 -19.8244 0 -0 11.9101 PRESSURE: 2503100 -11086.1 -315.764 413.755 -315.764 -11548 118.778 402.319 128.193 -13155.2 GPRESSURE: 2503100 1044.68 -244.161 336.043 -42.3422 844.662 251.995 105.425 132.395 -855.208 PRESSAVG: 2503100 793.549 -34.7981 103.246 -34.7981 500.725 -41.0759 82.8951 -24.2716 -1240.89 GPRESSAVG: 2503100 787.571 -30.5194 119.673 -38.3477 499.341 -45.8757 75.1289 -31.8536 -1240.7 ENERGY: 2503100 6363.5969 12213.1221 5076.4878 256.5964 -113474.4420 1288.4594 0.4228 0.0000 35181.4495 -53094.3071 308.2380 -88275.7566 -52911.1030 308.5671 -11929.7658 344.7110 455615.1521 17.7947 15.4048 SMD 2503200 -24.2666 -2.39176 -20.2448 0 -0 41.0478 PRESSURE: 2503200 -10911.6 94.2397 279.113 94.2397 -11905.3 25.241 258.528 19.2771 -13630.9 GPRESSURE: 2503200 1104.11 63.0519 172.277 85.6606 374.572 -104.949 140.289 172.739 -1302.39 PRESSAVG: 2503200 811.017 -156.704 111.653 -156.704 359.184 19.6966 100.543 24.8882 -1172.63 GPRESSAVG: 2503200 808.45 -164.83 98.4481 -153.495 355.277 8.40575 111.617 24.5217 -1184.2 ENERGY: 2503200 6353.0701 12136.3933 5053.3185 229.6822 -113196.3257 1092.3810 1.2987 0.0000 35252.1703 -53078.0117 308.8576 -88330.1820 -52888.1398 307.8952 -12149.2817 58.7638 456753.7930 -0.8099 -6.8256 SMD 2503300 -24.4107 -2.3429 -20.3672 0 -0 49.4797 PRESSURE: 2503300 -11223.5 -86.2258 192.405 -86.2258 -11658.8 -403.301 163.794 -403.557 -13483.6 GPRESSURE: 2503300 822.764 -134.859 -65.3637 -87.5012 507.893 -266.995 7.64949 -177.956 -1385.6 PRESSAVG: 2503300 846.779 -45.7025 27.4161 -45.7025 441.892 -81.3861 4.2946 -82.2505 -1271.3 GPRESSAVG: 2503300 854.183 -49.9872 35.3899 -46.2226 441.943 -74.5124 1.49745 -75.7442 -1263.22 ENERGY: 2503300 6443.8510 12291.5983 5054.1806 235.6335 -113418.6649 1259.5428 1.8283 0.0000 35070.3328 -53061.6976 307.2644 -88132.0304 -52882.5153 309.0458 -12121.9492 -18.3134 456474.2052 5.7912 10.9681 SMD 2503400 -23.6869 -2.26008 -20.3903 0 -0 51.0218 PRESSURE: 2503400 -10930.3 174.112 -168.467 174.112 -11720.9 103.558 -184.172 112.199 -13556.7 GPRESSURE: 2503400 1053.22 -120.71 -211.736 -105.04 65.5098 98.2447 39.5018 138.251 -1340.68 PRESSAVG: 2503400 871.685 -49.4092 34.4797 -49.4092 423.778 -15.1845 13.3027 -9.04642 -1344.54 GPRESSAVG: 2503400 867.633 -42.8594 35.8674 -45.6214 433.591 -17.1897 20.0315 -24.04 -1339.44 ENERGY: 2503400 6259.3929 12237.2478 5040.2913 257.5719 -113096.5996 1016.0109 0.9274 0.0000 35221.3007 -53063.8568 308.5871 -88285.1575 -52873.0923 308.6028 -12069.3027 -73.9841 456632.0444 -16.3594 -12.7370 SMD 2503500 -24.0874 -2.31005 -20.3936 0 -0 51.1778 PRESSURE: 2503500 -11142.3 -44.1395 92.5054 -44.1395 -11405.2 -64.7387 82.2186 -57.7179 -13140.2 GPRESSURE: 2503500 1208.39 -267.272 31.3225 -92.3043 823.717 25.2608 71.0783 101.62 -854.287 PRESSAVG: 2503500 807.797 -104.333 -56.4938 -104.333 390.153 -46.9138 -72.7228 -41.3532 -1212.01 GPRESSAVG: 2503500 805.408 -104.022 -49.0686 -107.611 393.315 -46.9135 -72.6905 -31.8493 -1217.52 ENERGY: 2503500 6337.6901 12131.9779 5021.4823 222.7306 -113605.9579 1469.4155 0.7896 0.0000 35301.6899 -53120.1819 309.2915 -88421.8718 -52938.5681 308.6653 -11895.8951 392.6058 455232.6354 -4.6882 -6.2659 SMD 2503600 -24.339 -1.93533 -20.7296 0 -0 74.453 PRESSURE: 2503600 -12356.1 -102.195 -35.4246 -102.195 -11904.4 -290.238 -51.7704 -291.358 -13760.3 GPRESSURE: 2503600 249.216 -37.0579 -63.8871 -152.394 308.339 -41.5255 -162.246 -89.0609 -1530.77 PRESSAVG: 2503600 845.789 -33.715 49.6872 -33.715 304.134 -71.5963 38.4398 -66.6491 -1205.24 GPRESSAVG: 2503600 846.296 -34.4311 43.5685 -33.422 297.671 -62.5638 42.6689 -61.5862 -1197.6 ENERGY: 2503600 6474.0875 12242.4759 5050.7701 242.5714 -113388.5367 1199.2557 0.7222 0.0000 35082.4701 -53096.1838 307.3708 -88178.6539 -52916.5631 308.6393 -12673.6158 -324.4052 456552.2913 -18.4380 -17.8791 SMD 2503700 -24.355 -1.94444 -20.7832 0 -0 78.1062 PRESSURE: 2503700 -11009.6 -217.288 139.363 -217.288 -11566.3 -99.7314 122.27 -102.811 -13891.8 GPRESSURE: 2503700 1092.72 -120.946 43.7322 -126.286 792.713 -106.11 -61.9634 197.069 -1369.27 PRESSAVG: 2503700 920.245 -28.4449 104.921 -28.4449 496.534 -185.697 90.2584 -185.001 -1395.19 GPRESSAVG: 2503700 917.975 -19.8352 92.1092 -33.7352 495.003 -183.137 74.8465 -188.384 -1399.1 ENERGY: 2503700 6322.8523 12193.4971 5045.6901 240.3664 -113742.9938 1547.6473 2.0665 0.0000 35234.1133 -53156.7608 308.6994 -88390.8741 -52978.9889 308.7605 -12155.8962 172.0566 455762.8647 7.1955 4.6272 SMD 2503800 -24.3438 -2.226 -21.3038 0 -0 114.209 PRESSURE: 2503800 -10791.7 -63.0937 -119.501 -63.0937 -12075 -375.549 -142.8 -374.563 -13605.4 GPRESSURE: 2503800 1231.96 99.9489 -188.435 125.725 556.123 -301.16 -351.179 -333.984 -867.071 PRESSAVG: 2503800 937.832 72.7415 -17.8989 72.7415 461.3 -180.78 -35.8683 -182.563 -1400.86 GPRESSAVG: 2503800 935.594 77.297 -10.1073 74.535 469.013 -185.192 -33.0154 -189.424 -1401.58 ENERGY: 2503800 6428.7760 12118.6077 5081.9638 233.1233 -113751.9859 1438.5244 3.3528 0.0000 35364.3275 -53083.3103 309.8402 -88447.6378 -52898.8091 309.3657 -12157.3293 307.0057 455570.3304 -0.5746 1.0084 SMD 2503900 -24.1387 -2.55445 -21.3742 0 -0 119.033 PRESSURE: 2503900 -10977.7 25.6327 61.2822 25.6327 -12543.5 -476.101 37.7183 -477.537 -14005.5 GPRESSURE: 2503900 747.134 42.7101 78.907 60.5779 -165.752 -229.256 9.94229 -249.875 -1718.81 PRESSAVG: 2503900 953.557 72.4478 26.6742 72.4478 456.043 -122.732 1.94124 -121.947 -1298.96 GPRESSAVG: 2503900 956.445 58.6608 27.9825 82.1891 454.773 -130.441 13.9968 -116.272 -1301.13 ENERGY: 2503900 6432.3356 12136.6523 5083.9582 239.7083 -113198.7566 1042.9234 3.9788 0.0000 35176.4565 -53082.7435 308.1942 -88259.2001 -52900.2089 309.0840 -12508.9075 -379.1437 456921.2124 36.8793 36.6965 SMD 2504000 -23.9323 -2.64441 -21.0512 0 -0 96.5207 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2504000 -10892.3 126.651 -57.0184 126.651 -11352.6 -221.666 -72.54 -221.68 -13197.4 GPRESSURE: 2504000 891.213 112.49 249.388 168.374 958.197 -142.056 30.678 88.6507 -920.232 PRESSAVG: 2504000 906.372 112.348 162.872 112.348 387.544 -169.89 142.158 -170.552 -1218.71 GPRESSAVG: 2504000 902.513 116.446 165.091 102.46 388.732 -155.31 128.484 -177.049 -1218.49 TIMING: 2504000 CPU: 58252.6, 0.0231655/step Wall: 58252.6, 0.0231655/step, 22.4963 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2504000 6370.0394 12065.8613 5082.6147 245.7324 -113649.6884 1435.5938 2.3828 0.0000 35335.5464 -53111.9174 309.5881 -88447.4639 -52930.8634 308.9986 -11814.1043 309.7259 456018.1062 25.0692 24.2532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2504000 WRITING COORDINATES TO DCD FILE AT STEP 2504000 WRITING COORDINATES TO RESTART FILE AT STEP 2504000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2504000 FINISHED WRITING RESTART VELOCITIES SMD 2504100 -24.124 -2.30947 -21.1525 0 -0 103.492 PRESSURE: 2504100 -11251 -56.5627 196.58 -56.5627 -12327.2 -32.7405 186.103 -42.7781 -13612 GPRESSURE: 2504100 514.562 -2.0238 264.4 76.2245 -57.8534 -13.2262 321.302 6.92369 -1137.66 PRESSAVG: 2504100 905.69 58.2097 90.2867 58.2097 510.697 -26.8657 80.9108 -34.3758 -1414.75 GPRESSAVG: 2504100 911.966 57.892 88.536 58.3842 499.92 -39.1314 85.5032 -26.9628 -1411.09 ENERGY: 2504100 6357.3041 12263.0421 5132.3049 260.1928 -113328.0511 1100.7340 2.0093 0.0000 35158.3514 -53054.1125 308.0356 -88212.4639 -52871.0377 308.2957 -12396.7379 -226.9824 456285.7891 0.5456 0.2656 SMD 2504200 -24.3701 -2.08655 -20.7217 0 -0 73.4875 PRESSURE: 2504200 -10805.7 -254.451 -282.443 -254.451 -11747 -179.703 -288.453 -185.213 -13524.1 GPRESSURE: 2504200 994.521 28.9347 -20.5354 -52.9253 742.308 -143.693 -187.799 -218.03 -1031.41 PRESSAVG: 2504200 791.409 12.3254 -59.4589 12.3254 417.764 -52.238 -66.3924 -57.9999 -1275.25 GPRESSAVG: 2504200 793.279 6.12683 -64.6364 30.7267 426.472 -51.1065 -62.492 -64.7684 -1271.67 ENERGY: 2504200 6282.0203 12102.8500 5130.1927 242.1292 -113809.4169 1563.7755 1.3768 0.0000 35466.2043 -53020.8681 310.7328 -88487.0724 -52822.8428 309.2325 -12025.5866 235.1412 455407.4230 -22.0258 -17.3051 LDB: ============= START OF LOAD BALANCING ============== 58301.6 LDB: ============== END OF LOAD BALANCING =============== 58301.6 SMD 2504300 -24.6163 -1.95715 -20.5911 0 -0 64.3418 PRESSURE: 2504300 -11408.1 -31.7717 -136.812 -31.7717 -12417.1 45.8133 -157.14 39.6954 -13140.2 GPRESSURE: 2504300 519.625 14.4162 244.744 -141.331 114.551 41.1582 11.0717 105.468 -1444.83 PRESSAVG: 2504300 847.883 -60.297 -25.2052 -60.297 382.127 -96.1878 -38.8209 -103.387 -1204.45 GPRESSAVG: 2504300 849.559 -50.7871 -26.6219 -79.3424 390.337 -95.1657 -40.1673 -98.2996 -1213.32 ENERGY: 2504300 6358.3211 12284.7920 5110.5799 244.6811 -113157.9397 1037.2840 1.7167 0.0000 35159.2642 -52961.3008 308.0436 -88120.5649 -52779.1899 310.2272 -12321.8109 -270.2192 456407.3335 8.5191 8.8583 LDB: ============= START OF LOAD BALANCING ============== 58304 LDB: TIME 58304 LOAD: AVG 1.54153 MAX 1.60101 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25965 LDB: TIME 58304 LOAD: AVG 1.54153 MAX 1.60101 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25965 LDB: ============== END OF LOAD BALANCING =============== 58304 SMD 2504400 -24.6466 -1.89391 -20.6597 0 -0 69.0403 PRESSURE: 2504400 -11829.9 87.606 10.0432 87.606 -12184.7 112.388 2.45948 118.724 -13882.9 GPRESSURE: 2504400 484.69 38.7028 39.648 81.2989 340.432 312.264 0.884662 12.3001 -1607.95 PRESSAVG: 2504400 758.597 -28.4236 -19.9416 -28.4236 493.478 -10.4699 -34.247 -11.8472 -1233.8 GPRESSAVG: 2504400 762.405 -31.412 -16.8949 -23.6273 480.619 11.8306 -41.9843 -16.7324 -1231.55 ENERGY: 2504400 6326.9349 12190.1504 5100.4711 237.9341 -113126.6822 1137.5697 0.1641 0.0000 35204.0309 -52929.4270 308.4358 -88133.4579 -52739.3294 308.9794 -12632.5004 -260.9427 456752.3563 6.0913 3.8248 SMD 2504500 -24.8054 -1.64926 -20.789 0 -0 77.956 PRESSURE: 2504500 -11172.5 -220.324 120.739 -220.324 -11803.3 -258.961 107.65 -248.359 -13141.4 GPRESSURE: 2504500 1232.39 -207.124 77.0714 -174.607 647.61 -72.257 114.322 -120.668 -827.202 PRESSAVG: 2504500 659.254 -9.87245 70.5524 -9.87245 429.08 -55.0971 54.9036 -47.7204 -1063.81 GPRESSAVG: 2504500 659.45 -9.19719 73.101 -9.76566 428.01 -76.9966 49.9417 -35.5153 -1064.73 ENERGY: 2504500 6387.7739 12338.7436 5102.2980 249.6375 -113245.2986 1216.1091 1.2756 0.0000 35063.8914 -52885.5694 307.2080 -87949.4609 -52704.9569 309.5327 -12039.0312 350.9313 455352.3986 8.1742 7.5752 SMD 2504600 -25.7387 -1.64874 -21.2974 0 -0 113.209 PRESSURE: 2504600 -11163 189.129 -152.912 189.129 -12039.6 -362.859 -161.722 -361.488 -12791.4 GPRESSURE: 2504600 1077.38 67.0494 -116.472 53.6245 644.759 -275.366 -51.1247 -166.684 -750.1 PRESSAVG: 2504600 683.089 -80.2875 -72.7179 -80.2875 411.716 -84.921 -81.6804 -76.5606 -1133.63 GPRESSAVG: 2504600 680.572 -78.5249 -74.8677 -86.4763 410.405 -75.8767 -72.236 -82.9714 -1137.87 ENERGY: 2504600 6423.1459 12303.6272 5060.0771 265.8425 -113295.0589 1218.4383 1.9730 0.0000 35264.4365 -52757.5184 308.9651 -88021.9549 -52570.8849 309.6905 -11998.0308 324.0115 455591.8310 -12.9405 -15.6298 SMD 2504700 -26.1526 -2.16767 -20.9918 0 -0 91.9095 PRESSURE: 2504700 -12009.7 108.37 74.0747 108.37 -12142.3 -390.385 66.084 -384.486 -13728.1 GPRESSURE: 2504700 347.307 62.7582 -7.96442 172.527 13.7305 -93.2409 24.9467 -159.838 -1740.83 PRESSAVG: 2504700 705.421 -39.6136 -1.3054 -39.6136 447.058 -9.37979 -11.0758 -5.61713 -1109.62 GPRESSAVG: 2504700 697.741 -47.2685 -2.64627 -41.5983 448.512 -12.5053 -20.3599 -6.20324 -1113.76 ENERGY: 2504700 6477.7690 12189.6896 5099.8544 225.1494 -112684.8027 853.5179 1.6051 0.0000 35016.5482 -52820.6692 306.7932 -87837.2174 -52635.0313 309.0290 -12626.7130 -459.9314 457014.0512 14.2860 10.8299 SMD 2504800 -25.9579 -2.22282 -20.8361 0 -0 81.0198 PRESSURE: 2504800 -11793.4 45.8524 -300.719 45.8524 -11578.5 132.938 -312.407 141.143 -13765.5 GPRESSURE: 2504800 394.195 176.315 -91.6126 168.512 365.209 152.659 -6.87857 265.023 -1536.51 PRESSAVG: 2504800 675.784 20.8911 -47.0577 20.8911 395.945 -18.6401 -62.2359 -12.6869 -1106.92 GPRESSAVG: 2504800 679.363 28.7774 -41.4778 27.209 390.666 -19.3783 -62.531 -13.2675 -1097.53 ENERGY: 2504800 6444.7657 12282.4371 5090.3490 240.2869 -113050.3469 992.8469 1.9136 0.0000 35139.7736 -52857.9741 307.8728 -87997.7477 -52674.0373 309.7237 -12379.1521 -259.0353 456375.2252 -11.7298 -9.1684 SMD 2504900 -25.6517 -1.97389 -20.6096 0 -0 65.2149 PRESSURE: 2504900 -11110.1 61.2636 -343.573 61.2636 -11460.4 169.412 -358.285 180.826 -12955.5 GPRESSURE: 2504900 868.944 175.506 -332.602 53.6787 379.716 -63.659 -332.509 147.842 -1105.96 PRESSAVG: 2504900 729.584 -59.636 -36.5166 -59.636 335.752 84.5467 -55.4096 95.1234 -1093.55 GPRESSAVG: 2504900 730.938 -56.3802 -36.3732 -55.4386 337.836 86.2127 -54.1265 86.1455 -1091.24 ENERGY: 2504900 6396.5476 12226.8748 5106.3771 259.8539 -113015.8201 1079.1810 3.7944 0.0000 35093.2470 -52849.9443 307.4652 -87943.1913 -52664.6173 308.9490 -11842.0122 47.5670 457074.2285 -9.4030 -7.4888 SMD 2505000 -24.9998 -1.39202 -20.8674 0 -0 83.0583 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2505000 -11144.1 21.5187 82.1082 21.5187 -11025.8 -36.6649 64.3606 -19.6696 -12932.8 GPRESSURE: 2505000 980.644 159.978 -55.6892 80.3212 848.924 -173.284 -112.011 -127.822 -1047.6 PRESSAVG: 2505000 654.445 -20.3614 -61.994 -20.3614 279.961 155.72 -76.7246 169.917 -1054.2 GPRESSAVG: 2505000 649.96 -16.4228 -59.5682 -22.5636 285.945 142.971 -72.5716 170.676 -1055.28 TIMING: 2505000 CPU: 58275.8, 0.0231588/step Wall: 58275.8, 0.0231588/step, 22.4834 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2505000 6350.0409 12185.2372 5042.1376 259.3531 -113325.4324 1240.1354 2.9511 0.0000 35410.4836 -52835.0934 310.2446 -88245.5770 -52647.8234 309.4144 -11700.9088 260.6577 456915.3817 -39.9327 -39.7903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2505000 WRITING COORDINATES TO DCD FILE AT STEP 2505000 WRITING COORDINATES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART VELOCITIES SMD 2505100 -24.798 -1.40382 -20.951 0 -0 88.7963 PRESSURE: 2505100 -11567.3 -129.775 258.807 -129.775 -11703.6 133.896 257.576 146.971 -13291.6 GPRESSURE: 2505100 587.399 21.1062 396.153 -91.7205 522.275 55.2288 348.506 110.785 -1199.76 PRESSAVG: 2505100 753.492 -50.1804 70.9089 -50.1804 481.093 3.51426 60.9697 15.4226 -1173.8 GPRESSAVG: 2505100 763.231 -56.4559 68.0269 -54.137 481.913 14.3795 63.946 24.7514 -1169.26 ENERGY: 2505100 6333.0031 12248.2820 5084.2984 247.2785 -112961.9917 1044.8506 2.1062 0.0000 35179.7956 -52822.3773 308.2235 -88002.1728 -52632.7929 309.5615 -12187.4680 -30.0277 456476.6456 20.2600 25.2955 SMD 2505200 -24.9588 -0.828594 -21.3366 0 -0 115.518 PRESSURE: 2505200 -11213.4 -4.8927 -2.25161 -4.8927 -11631.4 160.804 -2.52283 169.318 -13446.7 GPRESSURE: 2505200 813.92 98.5788 77.0076 13.6733 687.923 -268.605 70.9192 -94.9345 -1141.51 PRESSAVG: 2505200 675.582 -31.147 120.766 -31.147 443.514 85.4302 123.849 96.1351 -1071.3 GPRESSAVG: 2505200 670.107 -33.976 126.49 -29.0951 442.947 85.762 113.37 105.505 -1073.64 ENERGY: 2505200 6464.4298 12187.9708 5038.4228 265.4702 -113421.8153 1454.4154 1.6347 0.0000 35241.1895 -52768.2821 308.7614 -88009.4715 -52583.2866 309.6730 -12097.1688 120.1122 457290.6089 15.9302 13.1395 SMD 2505300 -24.5125 -0.794434 -21.6169 0 -0 134.922 PRESSURE: 2505300 -11761 94.4455 -244.502 94.4455 -12188.4 237.622 -255.526 245.788 -13694.4 GPRESSURE: 2505300 848.421 46.3405 -25.3345 196.88 329.853 -32.1903 -148.257 13.1539 -1133.42 PRESSAVG: 2505300 771.759 3.15107 39.7379 3.15107 452.21 69.5972 34.9335 76.7785 -1152.69 GPRESSAVG: 2505300 771.023 4.87735 39.8323 6.93903 454.718 58.7103 35.0458 76.282 -1153.64 ENERGY: 2505300 6470.5198 12259.7470 5049.1191 261.2820 -113514.1862 1456.1937 2.6256 0.0000 35160.5219 -52854.1771 308.0546 -88014.6989 -52671.6340 309.3275 -12547.9150 14.9505 456997.4878 23.7613 24.0333 SMD 2505400 -24.4795 -0.998711 -20.7448 0 -0 74.2625 PRESSURE: 2505400 -11800.5 217.406 63.9252 217.406 -11848.5 303.563 58.6615 319.189 -13424.2 GPRESSURE: 2505400 680.392 273.404 99.621 95.0729 475.867 198.732 128.653 180.856 -1113.91 PRESSAVG: 2505400 647.89 53.0075 -24.7519 53.0075 395.519 81.8824 -29.5296 94.5991 -1083.45 GPRESSAVG: 2505400 644.836 44.8751 -25.374 51.8668 399.32 94.2448 -18.2082 79.5625 -1086.75 ENERGY: 2505400 6396.6054 12369.6505 5066.2981 247.5262 -113491.8048 1411.7974 2.2502 0.0000 35240.7287 -52756.9484 308.7573 -87997.6771 -52578.1404 310.4512 -12357.7276 14.1148 455674.3006 -13.3468 -14.1968 SMD 2505500 -24.3942 -1.23924 -20.0359 0 -0 24.934 PRESSURE: 2505500 -11784.8 23.3137 -185.053 23.3137 -11568.5 60.4766 -185.247 62.609 -13500.9 GPRESSURE: 2505500 366.204 -135.761 11.684 77.373 458.023 57.2094 26.4925 -43.5878 -1418.79 PRESSAVG: 2505500 751.889 25.0687 76.7733 25.0687 480.369 42.4818 74.3439 51.2553 -1268.52 GPRESSAVG: 2505500 752.828 27.7158 72.4799 22.6211 470.727 33.0909 70.5976 55.7315 -1263.97 ENERGY: 2505500 6503.0946 12208.8352 5077.3101 252.3055 -113131.1869 1047.9445 1.2104 0.0000 35221.8642 -52818.6224 308.5921 -88040.4866 -52639.9326 310.2414 -12284.7323 -198.1860 456422.6443 -12.0886 -13.4715 SMD 2505600 -24.6152 -1.21189 -19.9435 0 -0 18.4448 PRESSURE: 2505600 -11293.5 -97.0548 -215.052 -97.0548 -11368.2 368.235 -215.723 371.648 -13080.3 GPRESSURE: 2505600 675.231 246.376 -145.863 160.186 696.897 359.882 41.5293 292.62 -1003.63 PRESSAVG: 2505600 688.526 136.082 -8.2542 136.082 459.705 158.395 -7.35591 156.787 -1112.14 GPRESSAVG: 2505600 686.262 139.143 -1.58248 146.347 459.895 164.168 -5.86023 159.266 -1115.15 ENERGY: 2505600 6366.1329 12216.3302 5099.0423 252.0238 -113175.0085 1133.8779 2.2850 0.0000 35274.1326 -52831.1837 309.0500 -88105.3163 -52649.5729 309.5365 -11914.0362 122.8336 455613.3115 12.0319 10.3358 SMD 2505700 -24.6633 -1.37621 -20.2724 0 -0 41.2313 PRESSURE: 2505700 -11811.8 -14.3969 78.7799 -14.3969 -11364.7 191.192 78.6688 200.66 -13729.8 GPRESSURE: 2505700 256.562 67.4245 90.6774 -2.38561 555.128 162.205 143.003 100.809 -1464.53 PRESSAVG: 2505700 633.051 -60.3811 12.8097 -60.3811 518.559 34.5369 11.0259 40.8125 -1179.96 GPRESSAVG: 2505700 636.123 -58.1061 11.5696 -74.0944 518.334 42.0234 15.4241 43.7119 -1174.47 ENERGY: 2505700 6413.0080 12152.5770 5051.0125 260.2854 -113192.2679 1264.8282 0.7669 0.0000 35195.4893 -52854.3006 308.3610 -88049.7899 -52676.2450 309.1392 -12302.0673 -217.6117 456305.4381 -9.4509 -6.6709 SMD 2505800 -24.3696 -2.05615 -20.8831 0 -0 83.5916 PRESSURE: 2505800 -12262.2 -130.501 -55.812 -130.501 -11904.2 99.1375 -59.3621 101.682 -13472.2 GPRESSURE: 2505800 -56.3129 -43.7437 156.283 -59.4047 65.6996 20.1409 16.2146 -142.651 -1167.63 PRESSAVG: 2505800 678.397 -50.1223 -47.6418 -50.1223 564.097 145.674 -47.256 152.315 -1179.82 GPRESSAVG: 2505800 670.568 -52.2656 -50.4083 -53.3965 568.771 135.314 -46.8485 145.87 -1182.06 ENERGY: 2505800 6356.0499 12150.9456 5084.6454 230.2883 -113126.0585 1096.6795 1.3339 0.0000 35433.1077 -52773.0081 310.4429 -88206.1158 -52579.9197 309.2230 -12546.2012 -386.0827 456807.4150 20.8921 19.0944 SMD 2505900 -23.9171 -2.25076 -21.0507 0 -0 95.1622 PRESSURE: 2505900 -11256.5 -206.516 243.158 -206.516 -11684.3 53.293 234.177 54.6127 -13457.8 GPRESSURE: 2505900 611.756 -155.494 373.077 -169.286 221.416 22.7288 269.595 45.2874 -1270.73 PRESSAVG: 2505900 600.345 -92.5423 23.0214 -92.5423 476.907 10.3641 12.0956 12.5814 -1038.95 GPRESSAVG: 2505900 608.581 -100.723 19.5543 -87.8258 477.507 12.6702 7.77527 19.7218 -1035.12 ENERGY: 2505900 6387.1280 12115.4069 5065.9733 234.8286 -113303.8101 1291.2663 1.8138 0.0000 35337.9445 -52869.4486 309.6091 -88207.3931 -52681.8769 309.7498 -12132.8782 -145.8522 456819.1897 12.7682 16.9907 SMD 2506000 -24.3173 -2.03301 -20.8695 0 -0 82.5064 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2506000 -10776 -230.462 225.656 -230.462 -11072.4 47.9432 211.879 56.1188 -13171.9 GPRESSURE: 2506000 1118.44 -69.3039 379.142 -266.415 1079.31 29.6451 295.197 127.113 -931.487 PRESSAVG: 2506000 610.622 -91.7438 134.817 -91.7438 524.365 -47.5574 123.818 -42.6119 -1188.68 GPRESSAVG: 2506000 627.088 -82.4431 140.944 -94.8669 518.269 -51.3742 114.863 -35.4108 -1189.51 TIMING: 2506000 CPU: 58299, 0.02319/step Wall: 58299, 0.02319/step, 22.5072 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2506000 6416.0544 12151.9005 4980.1138 229.5740 -113234.6988 1333.8334 2.5319 0.0000 35313.3590 -52807.3317 309.3937 -88120.6907 -52625.0745 308.9995 -11673.4229 422.0883 456562.0859 -17.8969 -14.7164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2506000 WRITING COORDINATES TO DCD FILE AT STEP 2506000 WRITING COORDINATES TO RESTART FILE AT STEP 2506000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2506000 FINISHED WRITING RESTART VELOCITIES SMD 2506100 -24.072 -1.06874 -20.7923 0 -0 77.0747 PRESSURE: 2506100 -11505.3 76.7486 299.046 76.7486 -11886.6 3.90411 306.161 22.384 -13004.4 GPRESSURE: 2506100 614.962 77.8204 133.407 14.2483 381.443 28.8701 157.162 16.4294 -921.224 PRESSAVG: 2506100 595.761 -61.7554 94.1937 -61.7554 553.676 46.2092 90.4201 61.8754 -1171.26 GPRESSAVG: 2506100 586.375 -72.6333 91.3959 -47.4475 557.359 55.2005 97.2823 52.3391 -1174.58 ENERGY: 2506100 6373.0008 12269.1243 5068.4751 235.8536 -113267.8320 1232.8283 3.1960 0.0000 35162.7522 -52922.6018 308.0742 -88085.3539 -52730.3608 308.5497 -12132.1190 25.0602 457161.5444 -7.2754 -10.2805 SMD 2506200 -24.434 -1.28613 -20.9694 0 -0 89.3066 PRESSURE: 2506200 -11401.2 -242.751 131.654 -242.751 -11552.4 -358.511 136.643 -336.432 -13446.9 GPRESSURE: 2506200 1033.25 101.829 35.5788 -146.189 788.159 -174.875 -112.435 -36.464 -1223.25 PRESSAVG: 2506200 594.978 -80.972 -23.6969 -80.972 504.933 -3.4449 -16.2907 16.1545 -1236.11 GPRESSAVG: 2506200 590.106 -76.4504 -22.9524 -99.7894 506.068 0.699784 -17.5471 25.5585 -1239.63 ENERGY: 2506200 6406.6207 12246.5590 5003.5899 245.8568 -113391.3550 1281.3619 2.8946 0.0000 35229.0456 -52975.4265 308.6550 -88204.4721 -52791.7558 308.9315 -12133.4952 199.3850 455584.1303 -45.3990 -47.8180 SMD 2506300 -24.6241 -0.934201 -20.2391 0 -0 38.4978 PRESSURE: 2506300 -11349 -343.396 219.356 -343.396 -11412.4 43.677 224.514 56.3639 -13938.9 GPRESSURE: 2506300 682.389 -69.5171 175.147 -300.436 791.187 30.2032 123.895 175.449 -1617.23 PRESSAVG: 2506300 557.011 -14.2974 2.67844 -14.2974 612.233 -33.1116 5.70946 -15.714 -1114.07 GPRESSAVG: 2506300 556.012 -15.2646 -3.04324 -6.48642 608.866 -38.6389 7.70924 -19.7118 -1112.28 ENERGY: 2506300 6437.7861 12170.3574 5056.5274 244.0511 -113442.2652 1348.8520 5.3914 0.0000 35163.6764 -53015.6234 308.0823 -88179.2998 -52837.1114 308.7688 -12233.4247 -47.8854 455935.4116 18.3925 17.5329 SMD 2506400 -24.341 -1.03277 -20.8407 0 -0 80.2281 PRESSURE: 2506400 -11196.7 -64.2845 160.071 -64.2845 -11238.6 -66.3692 155.791 -65.0588 -12957.7 GPRESSURE: 2506400 1067.44 -135.372 61.6332 -70.859 936.036 -21.2447 95.4168 -34.3632 -586.521 PRESSAVG: 2506400 686.102 -68.2357 -1.23479 -68.2357 538.266 98.3162 1.60371 107.612 -1203.95 GPRESSAVG: 2506400 692.299 -75.9761 -0.235356 -62.5045 538.483 93.0081 -5.87976 102.778 -1199.15 ENERGY: 2506400 6430.6285 11998.1333 5021.9198 251.5912 -113491.1325 1272.3201 1.7315 0.0000 35406.5874 -53108.2206 310.2105 -88514.8080 -52928.6674 309.0513 -11797.6535 472.3179 454521.1215 6.8063 10.5424 SMD 2506500 -24.4264 -1.1612 -20.7512 0 -0 73.9421 PRESSURE: 2506500 -11461.7 236.44 -117.846 236.44 -11635 255.457 -132.423 257.702 -13126.7 GPRESSURE: 2506500 600.069 123.026 39.1364 -67.9822 674.43 24.3126 55.1407 -5.86079 -1192.66 PRESSAVG: 2506500 652.365 -72.2259 18.0501 -72.2259 575.035 147.123 8.57204 147.973 -1222.14 GPRESSAVG: 2506500 649.163 -66.1168 19.4859 -82.6907 578.958 148.095 6.86444 147.942 -1225.83 ENERGY: 2506500 6442.1812 12197.3326 5002.0365 243.6388 -113372.5027 1173.9939 1.1887 0.0000 35211.8455 -53100.2854 308.5043 -88312.1309 -52914.0720 308.8848 -12074.4810 27.2807 455555.2082 1.7524 0.7635 SMD 2506600 -24.3648 -1.26434 -20.623 0 -0 64.9625 PRESSURE: 2506600 -11347.4 293.355 -63.5572 293.355 -11729.1 565.061 -73.436 558.931 -12987.6 GPRESSURE: 2506600 846.617 14.5247 39.0185 -7.31556 524.178 87.7339 153.293 151.356 -1055.74 PRESSAVG: 2506600 693.019 56.3474 -2.63162 56.3474 484.842 84.6854 -14.412 81.5239 -1205.64 GPRESSAVG: 2506600 693.236 42.5548 -8.46542 59.3183 483.32 85.757 -3.7767 84.6009 -1203.53 ENERGY: 2506600 6418.4496 12252.8755 5033.5853 235.4836 -113432.7796 1315.5430 1.2183 0.0000 35125.7511 -53049.8732 307.7500 -88175.6243 -52862.5142 309.3210 -12021.3602 105.0188 456241.4689 -9.2592 -8.9913 SMD 2506700 -24.2879 -1.31154 -20.8999 0 -0 84.1336 PRESSURE: 2506700 -11627.2 92.9963 224.481 92.9963 -10898.8 44.2582 222.823 35.2833 -13421.1 GPRESSURE: 2506700 580.284 111.774 -124.709 214.596 858.368 172.668 169.629 37.3952 -1487.48 PRESSAVG: 2506700 695.57 35.3301 97.9843 35.3301 514.983 65.9793 91.7758 58.4036 -1198.32 GPRESSAVG: 2506700 696.03 48.216 98.7807 49.7873 514.653 70.4453 88.1735 52.794 -1199.63 ENERGY: 2506700 6378.3075 12154.0939 5029.1510 267.7898 -113340.1021 1196.4119 0.4676 0.0000 35187.7610 -53126.1192 308.2933 -88313.8802 -52940.1809 309.1251 -11982.3841 -16.2764 456448.0355 4.0758 3.6832 SMD 2506800 -24.0999 -1.76557 -20.7839 0 -0 76.0032 PRESSURE: 2506800 -10886.9 203.63 180.532 203.63 -11180.8 397.881 181.527 395.882 -12839.7 GPRESSURE: 2506800 1064.42 263.295 0.0827221 270.595 751.3 215.43 -32.4135 220.759 -962.7 PRESSAVG: 2506800 727.211 81.5433 65.0348 81.5433 443.773 67.5986 66.844 60.9993 -1167.57 GPRESSAVG: 2506800 718.313 90.5059 67.6486 76.7205 452.129 66.1172 61.3707 53.7 -1178.42 ENERGY: 2506800 6359.8910 12219.8653 5044.4058 234.9614 -113365.8643 1270.9856 0.0689 0.0000 35191.4318 -53044.2546 308.3254 -88235.6864 -52859.0810 308.8693 -11635.8050 284.3399 456880.8435 1.1390 -2.6595 SMD 2506900 -24.1573 -1.61578 -20.8008 0 -0 77.1084 PRESSURE: 2506900 -10812.4 278.204 18.8443 278.204 -11972.9 -65.724 25.3501 -73.2971 -13160.1 GPRESSURE: 2506900 853.525 344.139 114.91 218.914 239.652 -17.3592 -37.0223 -193.878 -1225.41 PRESSAVG: 2506900 702.959 70.8718 121.321 70.8718 471.294 54.4796 123.294 51.8889 -1106.55 GPRESSAVG: 2506900 707.639 62.8855 121.989 63.74 468.398 52.4131 122.72 60.0321 -1098.17 ENERGY: 2506900 6462.2115 12246.6497 5022.1142 239.6824 -113355.2733 1220.9852 0.5147 0.0000 35104.0612 -53059.0544 307.5600 -88163.1156 -52879.9645 308.9105 -11981.8124 -44.0786 456672.3563 22.5671 25.9569 SMD 2507000 -24.1471 -1.8739 -19.9116 0 -0 15.2605 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2507000 -11637 -229.546 182.071 -229.546 -12003.1 120.725 180.674 111.737 -13528.9 GPRESSURE: 2507000 272.041 80.3999 156.922 -30.4227 303.044 12.6908 110.956 82.4276 -1592.32 PRESSAVG: 2507000 721.202 21.3892 67.3119 21.3892 421.712 65.9795 66.1696 61.518 -1170.91 GPRESSAVG: 2507000 726.903 21.2824 72.5133 33.1893 428.28 71.123 70.8854 53.0842 -1162.96 TIMING: 2507000 CPU: 58322.1, 0.0231415/step Wall: 58322.1, 0.0231415/step, 22.4537 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2507000 6398.2770 12185.5502 5068.4211 245.3003 -113375.3693 1201.0739 0.5789 0.0000 35254.3481 -53021.8196 308.8767 -88276.1678 -52825.6306 308.7130 -12389.6703 -339.0771 457212.4352 -9.3308 -2.5908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2507000 WRITING COORDINATES TO DCD FILE AT STEP 2507000 WRITING COORDINATES TO RESTART FILE AT STEP 2507000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2507000 FINISHED WRITING RESTART VELOCITIES SMD 2507100 -24.1906 -2.02778 -19.9415 0 -0 17.2661 PRESSURE: 2507100 -11401.9 -157.138 204.223 -157.138 -12021.2 -73.9884 195.472 -81.6175 -13418.2 GPRESSURE: 2507100 632.115 48.5421 -30.9845 62.97 479.789 -274.869 15.1693 -315.922 -1146.42 PRESSAVG: 2507100 707.121 -2.77782 92.6089 -2.77782 460.28 -8.6201 90.3151 -18.4144 -1221.78 GPRESSAVG: 2507100 702.383 -7.75384 83.0529 -14.8309 457.609 -11.8298 90.263 -1.35638 -1224.5 ENERGY: 2507100 6493.5163 12211.1601 5007.8962 242.2736 -113331.5518 1348.0900 0.6681 0.0000 35053.4974 -52974.4500 307.1169 -88027.9474 -52790.8974 308.9894 -12280.4355 -11.5037 456499.2079 -18.1265 -21.5024 SMD 2507200 -24.0302 -1.85456 -20.3813 0 -0 47.75 PRESSURE: 2507200 -11769.7 -90.0153 -105.388 -90.0153 -12056.1 -1.64893 -114.211 0.527273 -13718 GPRESSURE: 2507200 342.606 -125.708 5.26144 -185.482 541.133 -108.511 26.7165 -330.756 -1315.25 PRESSAVG: 2507200 732.846 43.0168 40.7652 43.0168 353.04 -8.53435 32.175 -9.76706 -986.619 GPRESSAVG: 2507200 730.05 34.2669 45.5323 40.0707 358.699 -8.45009 28.3376 -16.3104 -990.031 ENERGY: 2507200 6458.1388 12134.9273 4979.7682 213.4141 -113359.1020 1289.7445 0.6625 0.0000 35352.1786 -52930.2679 309.7338 -88282.4465 -52750.5729 309.7967 -12514.6236 -143.8383 457531.1028 33.0891 32.9057 SMD 2507300 -24.3927 -1.47807 -20.6255 0 -0 64.6502 PRESSURE: 2507300 -11164.7 -31.6756 -423.432 -31.6756 -11813.1 177.011 -438.794 179.17 -13348 GPRESSURE: 2507300 787.271 53.7544 -87.8241 -31.5752 583.643 245.939 -15.1334 193.961 -1054.75 PRESSAVG: 2507300 807.275 0.786712 28.5797 0.786712 454.471 43.1429 17.1616 45.4713 -1218.89 GPRESSAVG: 2507300 805.034 11.7818 31.7146 2.8997 440.312 50.5716 18.7331 41.0123 -1218.6 ENERGY: 2507300 6373.8760 12243.3622 5076.2450 265.3292 -113093.1629 1162.8924 1.3997 0.0000 35096.2900 -52873.7685 307.4919 -87970.0586 -52691.0930 308.5715 -12108.6263 105.3871 458076.0635 14.2842 8.9156 SMD 2507400 -24.5734 -1.44005 -20.9145 0 -0 84.6623 PRESSURE: 2507400 -11343.7 414.351 -433.373 414.351 -11997.8 178.451 -459.93 173.77 -13605.3 GPRESSURE: 2507400 1049.36 211.139 -186.079 311.601 506.085 281.763 -247.61 302.991 -1277.37 PRESSAVG: 2507400 855.702 40.8494 15.0553 40.8494 309.761 46.0805 -2.66318 46.3588 -1076.37 GPRESSAVG: 2507400 855.856 37.0066 11.4247 49.0803 306.748 36.8012 7.19008 55.13 -1075.19 ENERGY: 2507400 6364.3498 12244.2985 5013.5230 250.6872 -113389.9312 1340.1845 2.2967 0.0000 35142.8741 -53031.7173 307.9000 -88174.5915 -52840.3801 308.9719 -12315.5802 92.6932 457100.5851 29.6976 29.1396 SMD 2507500 -24.4664 -1.45947 -21.114 0 -0 98.4548 PRESSURE: 2507500 -11115.1 -59.29 -269.227 -59.29 -11429.6 167.222 -285.436 166.303 -13439.1 GPRESSURE: 2507500 844.196 226.497 -275.493 -54.9851 554.385 -7.99571 -61.8981 312.64 -1249.36 PRESSAVG: 2507500 742.349 109.613 54.0845 109.613 374.924 7.13269 31.2123 2.75696 -1120.95 GPRESSAVG: 2507500 736.843 123.951 54.8579 104.148 378.869 2.25007 17.4191 5.75299 -1122.69 ENERGY: 2507500 6380.8250 12152.0541 4998.8445 251.5891 -113242.3276 1159.9669 0.7747 0.0000 35186.1324 -53112.1409 308.2790 -88298.2734 -52926.0105 308.9914 -11994.5722 49.7405 457848.4122 -1.2250 -2.3262 SMD 2507600 -24.892 -1.43415 -20.9633 0 -0 87.9146 PRESSURE: 2507600 -11181.4 54.8486 194.699 54.8486 -11428.3 477.911 188.803 482.711 -13340.4 GPRESSURE: 2507600 599.521 121.091 233.655 150.194 513.033 300.976 112.045 214.949 -1119.96 PRESSAVG: 2507600 774.122 41.9147 -2.44601 41.9147 414.854 282.594 -13.4098 283.91 -1128.66 GPRESSAVG: 2507600 773.305 29.1516 -3.4278 34.4024 411.152 279.54 -4.40327 290.939 -1126.18 ENERGY: 2507600 6396.2051 12182.7731 5049.6812 239.2466 -113073.1749 1134.6991 0.7017 0.0000 34990.1206 -53079.7476 306.5617 -88069.8681 -52898.2295 307.4068 -11983.3611 -2.4696 458106.0989 20.1038 19.4248 SMD 2507700 -25.036 -1.55185 -20.8124 0 -0 77.3601 PRESSURE: 2507700 -11564.6 -156.794 239.679 -156.794 -11873.2 187.836 236.824 192.947 -13331 GPRESSURE: 2507700 715.261 -44.6413 324.142 -52.9632 11.0676 15.8018 327.165 0.391688 -1216.53 PRESSAVG: 2507700 790.633 -43.229 97.0178 -43.229 383.78 149.405 91.1943 151.579 -1265.2 GPRESSAVG: 2507700 800.632 -30.1402 100.303 -41.3149 390.357 148.02 89.5391 138.329 -1263.87 ENERGY: 2507700 6469.9459 12214.4947 5019.1041 250.7859 -112943.8471 964.8758 0.2631 0.0000 34993.4169 -53030.9606 306.5906 -88024.3775 -52845.2710 308.1704 -12256.2606 -163.4001 456616.8376 -30.2616 -24.2944 SMD 2507800 -24.6641 -1.47561 -20.6694 0 -0 67.3532 PRESSURE: 2507800 -11660.9 175.44 322.918 175.44 -11760.7 409.18 319.164 408.86 -13250.5 GPRESSURE: 2507800 540.595 60.1907 269.179 -12.3707 40.7455 365.104 168.062 140.061 -1390.84 PRESSAVG: 2507800 852.091 27.5392 245.103 27.5392 352.93 183.588 244.198 185.637 -1185.88 GPRESSAVG: 2507800 848.376 20.2744 243.612 44.3537 351.5 192.178 240.183 177.932 -1193.38 ENERGY: 2507800 6446.4447 12187.0423 5012.4808 260.1549 -113150.0609 1010.6610 0.1402 0.0000 35124.8008 -53108.3362 307.7417 -88233.1370 -52920.2459 308.2068 -12224.0205 -269.8330 456840.7938 6.3804 2.1645 SMD 2507900 -24.6875 -1.55449 -20.5935 0 -0 62.0094 PRESSURE: 2507900 -10951.6 444.745 99.9091 444.745 -11842.8 337.764 97.8212 335.319 -13061 GPRESSURE: 2507900 1183.8 98.553 46.3638 63.7955 477.5 171.125 -35.2967 201.976 -879.522 PRESSAVG: 2507900 804.134 66.2843 118.146 66.2843 359.323 160.444 118.082 159.724 -1180.34 GPRESSAVG: 2507900 805.441 62.082 114.291 55.7526 356.659 157.941 115.471 170.212 -1165.52 ENERGY: 2507900 6377.7687 12186.9214 5089.6432 246.9204 -113624.4663 1408.0448 0.1957 0.0000 35206.4219 -53108.5503 308.4568 -88314.9722 -52922.8039 308.8830 -11951.8112 260.5920 456079.2993 -5.6273 -1.1412 SMD 2508000 -25.2284 -2.02412 -20.8112 0 -0 77.0693 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2508000 -10881.7 121.919 42.8878 121.919 -11591.4 219.856 39.6969 207.502 -13239.6 GPRESSURE: 2508000 951.131 94.0705 -4.02297 -28.3874 477.465 98.2291 -21.7206 120.575 -1097.8 PRESSAVG: 2508000 845.183 3.66495 101.015 3.66495 378.567 151.535 96.3227 144.125 -1247.11 GPRESSAVG: 2508000 841.189 0.686958 102.669 11.9325 375.899 153.275 92.7977 135.011 -1247.48 TIMING: 2508000 CPU: 58345.5, 0.0233871/step Wall: 58345.5, 0.0233871/step, 22.6854 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2508000 6366.5041 12192.1540 5055.0405 256.6713 -113447.8900 1339.4777 1.1358 0.0000 35190.9544 -53045.9520 308.3213 -88236.9064 -52854.7084 309.3597 -11904.2098 110.2638 456712.8550 -7.7850 -10.1321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2508000 WRITING COORDINATES TO DCD FILE AT STEP 2508000 WRITING COORDINATES TO RESTART FILE AT STEP 2508000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2508000 FINISHED WRITING RESTART VELOCITIES SMD 2508100 -25.1925 -2.07444 -20.5578 0 -0 59.3881 PRESSURE: 2508100 -11133.5 -224.622 198.216 -224.622 -11639.3 373.451 200.239 360.763 -14066.6 GPRESSURE: 2508100 579.779 -71.4368 118.614 -92.81 311.712 272.578 59.8584 274.634 -1670.52 PRESSAVG: 2508100 870.613 59.2088 -20.3313 59.2088 409.942 190.918 -23.4989 178.465 -1346.2 GPRESSAVG: 2508100 870.336 69.081 -19.1221 57.8331 416.382 192.219 -18.779 179.074 -1353.78 ENERGY: 2508100 6395.5477 12258.4643 5019.7644 253.7998 -113458.1746 1213.8549 1.0034 0.0000 35303.7379 -53012.0023 309.3094 -88315.7402 -52826.5146 309.7490 -12279.7761 -259.6772 456986.4828 -21.8818 -22.3547 SMD 2508200 -24.697 -1.6875 -20.2374 0 -0 37.0597 PRESSURE: 2508200 -11060.6 -184.506 -171.413 -184.506 -11872.8 407.278 -173.604 402.05 -13422.6 GPRESSURE: 2508200 950.069 47.1442 -22.1603 -72.5116 327.069 303.112 -43.3163 96.4855 -1088.38 PRESSAVG: 2508200 836.253 77.1393 31.5335 77.1393 450.097 210.278 30.5018 200.365 -1207.98 GPRESSAVG: 2508200 838.449 73.7814 34.651 66.8348 446.297 213.218 28.2606 197.123 -1201.79 ENERGY: 2508200 6435.8199 12260.7760 5087.9930 240.3740 -113371.3814 1116.4524 0.2546 0.0000 35210.4701 -53019.2414 308.4922 -88229.7115 -52833.6301 309.8966 -12118.6693 62.9187 455997.1099 26.1226 27.6503 LDB: ============= START OF LOAD BALANCING ============== 58394.5 LDB: ============== END OF LOAD BALANCING =============== 58394.5 SMD 2508300 -24.3676 -1.62708 -20.6895 0 -0 68.399 PRESSURE: 2508300 -11180.4 -87.6721 -87.6226 -87.6721 -11860.7 540.692 -95.0163 543.276 -13304.6 GPRESSURE: 2508300 914.513 -174.663 50.7293 -108.743 391.205 265.891 33.2152 142.293 -1067.65 PRESSAVG: 2508300 791.951 82.3508 52.6273 82.3508 438.837 92.1579 47.0104 91.8203 -1299.85 GPRESSAVG: 2508300 802.128 84.6345 58.477 82.3039 444.849 84.4887 52.6912 92.0422 -1308.35 ENERGY: 2508300 6384.1435 12283.2749 4986.5042 234.3906 -113450.3685 1333.0828 0.7433 0.0000 35195.9494 -53032.2798 308.3650 -88228.2292 -52846.0317 309.2026 -12115.2233 79.3564 456258.0369 -23.0194 -20.4561 LDB: ============= START OF LOAD BALANCING ============== 58396.9 LDB: TIME 58396.9 LOAD: AVG 1.54851 MAX 1.59984 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26518 LDB: TIME 58396.9 LOAD: AVG 1.54851 MAX 1.59984 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26518 LDB: ============== END OF LOAD BALANCING =============== 58396.9 SMD 2508400 -24.427 -1.25021 -21.0067 0 -0 90.3688 PRESSURE: 2508400 -11206.3 308.7 369.489 308.7 -12034.4 -99.9234 377.235 -98.4371 -13510.3 GPRESSURE: 2508400 908.391 366.719 223.599 236.393 396.737 -152.286 116.606 -17.5192 -1327.27 PRESSAVG: 2508400 718.835 47.0527 126.712 47.0527 457.964 147.894 128.171 150.79 -1142.37 GPRESSAVG: 2508400 715.239 39.7608 116.155 55.0196 458.83 151.421 127.475 158.044 -1143.4 ENERGY: 2508400 6365.6867 12139.3106 5081.3894 260.4269 -113524.9158 1435.0788 0.5301 0.0000 35213.1970 -53029.2964 308.5161 -88242.4934 -52851.3450 308.7425 -12250.3069 -7.3792 456942.7498 11.4778 10.2219 SMD 2508500 -24.603 -0.719995 -21.1479 0 -0 100.11 PRESSURE: 2508500 -11442.8 -175.324 362.488 -175.324 -11625.5 144.705 363.659 146.148 -13524.4 GPRESSURE: 2508500 721.537 -12.7837 196.462 -116.4 634.014 -70.3225 265.401 -1.68895 -1474.43 PRESSAVG: 2508500 761.564 -5.23174 257.764 -5.23174 343.055 188.948 264.531 192.906 -1085.85 GPRESSAVG: 2508500 765.487 -3.71928 255.584 -12.6605 341.141 188.336 261.669 196.206 -1093.09 ENERGY: 2508500 6475.0828 12310.6969 5011.6167 210.1387 -113221.2769 1093.5981 0.2314 0.0000 35132.9096 -52987.0027 307.8127 -88119.9122 -52804.7386 308.3843 -12197.5692 -39.6269 457159.3167 6.2571 4.5127 SMD 2508600 -24.1741 -0.814731 -21.1272 0 -0 98.6069 PRESSURE: 2508600 -11634.3 -432.98 188.438 -432.98 -11933.7 379.617 199.343 384.578 -13429.9 GPRESSURE: 2508600 744.992 -178.183 137.036 -303.511 322.531 290.468 94.3437 244.524 -1587.77 PRESSAVG: 2508600 739.372 -101.995 99.2688 -101.995 400.376 159.901 105.717 160.591 -1171.89 GPRESSAVG: 2508600 731.597 -96.7252 109.128 -99.9595 399.832 166.268 103.71 150.586 -1159.5 ENERGY: 2508600 6422.5350 12380.6677 5024.8692 217.5288 -113435.3616 1186.3321 0.6897 0.0000 35095.8724 -53106.8668 307.4882 -88202.7392 -52928.6808 309.0531 -12332.6624 -173.4162 457005.6986 -10.7155 -9.3557 SMD 2508700 -24.6149 -1.1984 -20.535 0 -0 57.3895 PRESSURE: 2508700 -11569.1 113.367 248.24 113.367 -11012.5 284.663 267.472 297.475 -12550.1 GPRESSURE: 2508700 783.131 61.1769 -29.0157 95.2754 1064.11 212.098 30.3286 226.19 -628.093 PRESSAVG: 2508700 733.249 32.7924 88.7854 32.7924 522.442 150.425 104.404 155.757 -1199.05 GPRESSAVG: 2508700 739.117 27.9074 86.9766 35.2016 519.253 140.758 101.837 164.552 -1202.3 ENERGY: 2508700 6383.2024 12374.5306 5009.8537 241.7663 -113445.5991 1228.8055 1.4564 0.0000 35096.9967 -53108.9875 307.4981 -88205.9842 -52929.5693 308.3499 -11710.5759 406.3818 456434.8885 18.8792 18.6885 SMD 2508800 -25.002 -1.62677 -20.5034 0 -0 55.1261 PRESSURE: 2508800 -11322.7 4.34427 249.299 4.34427 -11683.7 426.565 272.987 430.685 -13409 GPRESSURE: 2508800 854.957 -60.4763 -147.026 -167.424 351.167 538.369 130.645 247.302 -1271.94 PRESSAVG: 2508800 643.196 -50.8618 88.2883 -50.8618 348.654 198.948 110.91 209.323 -968.993 GPRESSAVG: 2508800 643.025 -42.4406 86.6288 -44.0205 343.989 200.781 123.312 202.715 -971.844 ENERGY: 2508800 6407.5223 12243.1777 5019.5595 231.7853 -113515.1964 1178.9989 1.4341 0.0000 35273.8124 -53158.9062 309.0472 -88432.7185 -52975.4932 308.6213 -12138.4681 -21.9394 456440.6207 7.6189 5.0567 SMD 2508900 -24.5154 -1.61382 -20.6793 0 -0 67.2795 PRESSURE: 2508900 -11017.4 30.1503 176.698 30.1503 -11734.8 107.778 195.958 108.654 -12836.2 GPRESSURE: 2508900 1283.24 56.2142 -124.935 38.7456 366.126 146.891 135.363 168.627 -499.536 PRESSAVG: 2508900 741.858 -4.36079 140.332 -4.36079 447.802 103.634 162.948 105.544 -1199.94 GPRESSAVG: 2508900 737.752 -3.70163 149.212 -4.51055 454.481 105.901 156.46 117.889 -1203.34 ENERGY: 2508900 6335.0735 12334.5669 4990.2206 233.8991 -113722.0741 1319.4934 1.3714 0.0000 35244.3490 -53263.1002 308.7891 -88507.4492 -53076.6236 308.5872 -11862.8337 383.2755 455961.8240 -3.4282 -3.7035 SMD 2509000 -24.6524 -1.91692 -20.1797 0 -0 32.4968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2509000 -11797.2 -54.3284 324.696 -54.3284 -11949.2 140.257 339.938 142.906 -13933.5 GPRESSURE: 2509000 449.332 191.155 403.937 -134.333 48.4617 141.547 230.409 129.898 -1704.77 PRESSAVG: 2509000 802.667 -39.0047 165.888 -39.0047 357.852 143.995 180.224 147.404 -1170.06 GPRESSAVG: 2509000 799.782 -43.415 164.067 -43.6558 356.263 157.087 188.863 135.521 -1162.83 TIMING: 2509000 CPU: 58368.7, 0.0232091/step Wall: 58368.7, 0.0232091/step, 22.5064 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2509000 6374.1856 12376.6905 4991.1707 258.1283 -113486.9064 1229.1977 1.5707 0.0000 35057.0744 -53198.8883 307.1483 -88255.9627 -53009.6428 308.4436 -12559.9741 -402.3255 456981.3814 -3.1817 -2.2630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2509000 WRITING COORDINATES TO DCD FILE AT STEP 2509000 WRITING COORDINATES TO RESTART FILE AT STEP 2509000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2509000 FINISHED WRITING RESTART VELOCITIES SMD 2509100 -24.8475 -2.28252 -20.1335 0 -0 29.216 PRESSURE: 2509100 -11705.9 -76.2627 320.573 -76.2627 -11505.3 211.96 337.621 209.865 -13588.3 GPRESSURE: 2509100 559.601 27.6896 149.493 -11.7184 439.727 169.393 269.059 8.02196 -1410.43 PRESSAVG: 2509100 657.443 7.45323 152.947 7.45323 485.073 107.295 166.397 108.313 -1126.76 GPRESSAVG: 2509100 663.832 9.72574 143.655 2.27499 483.039 97.0636 154.517 112.54 -1125.21 ENERGY: 2509100 6386.0894 12311.1206 5028.6330 240.0540 -113316.6414 999.3521 1.0353 0.0000 35189.9585 -53160.3985 308.3125 -88350.3570 -52971.9754 308.9442 -12266.5181 -137.0324 456892.5519 5.2509 7.2209 SMD 2509200 -25.0353 -2.00566 -20.3077 0 -0 41.2509 PRESSURE: 2509200 -11710.7 357.212 186.853 357.212 -11399.5 404.404 190.576 396.648 -13314.4 GPRESSURE: 2509200 692.538 170.005 176.662 102.712 833.293 409.77 -71.4432 274.098 -789.165 PRESSAVG: 2509200 654.763 27.6285 191.809 27.6285 500.674 214.531 204.094 209.793 -1172.68 GPRESSAVG: 2509200 654.041 26.1211 183.664 36.6024 510.264 213.95 207.231 208.989 -1175.6 ENERGY: 2509200 6443.0651 12307.4068 4973.6638 252.7850 -113731.1084 1413.5389 0.5451 0.0000 35157.4673 -53182.6364 308.0279 -88340.1036 -52995.3465 308.2937 -12141.5181 245.5552 455824.8312 -5.7477 -3.7653 SMD 2509300 -25.333 -1.6274 -20.3587 0 -0 44.7221 PRESSURE: 2509300 -11781.8 -69.3677 63.5004 -69.3677 -11995.3 291.62 56.4142 282.332 -13610.5 GPRESSURE: 2509300 403.936 -107.199 5.38887 -117.537 67.4739 153.356 183.041 236.507 -1412.02 PRESSAVG: 2509300 723.226 114.749 76.1701 114.749 505.298 160.279 78.6882 152.148 -1202.77 GPRESSAVG: 2509300 722.653 112.308 90.0826 108.912 493.613 156.824 71.2057 155.601 -1203.52 ENERGY: 2509300 6429.7753 12362.0615 5051.6519 241.9892 -113213.7590 970.1263 1.0811 0.0000 35068.4414 -53088.6324 307.2479 -88157.0738 -52897.8261 308.8377 -12462.5317 -313.5370 457127.8357 8.5845 4.2477 SMD 2509400 -25.018 -1.05323 -20.5777 0 -0 59.8687 PRESSURE: 2509400 -11248 -87.9829 418.066 -87.9829 -11665.5 212.194 388.291 196.509 -12852.2 GPRESSURE: 2509400 877.731 -191.96 239.558 -80.3529 906.606 98.8626 349.008 103.613 -874.386 PRESSAVG: 2509400 692.363 -74.4524 153.296 -74.4524 449.049 237.344 132.825 226.224 -1154.09 GPRESSAVG: 2509400 682.118 -77.0847 143.452 -64.6039 453.539 229.421 143.438 221.81 -1157.52 ENERGY: 2509400 6335.0269 12237.9998 4962.1775 229.5092 -113391.6032 1394.6399 1.9366 0.0000 35125.7062 -53104.6071 307.7496 -88230.3132 -52922.5975 308.7997 -11921.8875 303.3172 456100.0524 -4.2271 -7.2881 SMD 2509500 -24.7435 -1.59644 -20.5995 0 -0 61.3132 PRESSURE: 2509500 -11650.5 -93.6803 37.0511 -93.6803 -11698.3 43.4717 16.5516 35.5347 -13268.9 GPRESSURE: 2509500 594.456 -41.7539 38.11 55.4224 568.411 -118.31 29.5848 133.092 -1178.69 PRESSAVG: 2509500 687.77 -2.64918 159.172 -2.64918 393.143 171.085 135.166 158.626 -1054.81 GPRESSAVG: 2509500 692.143 -1.3252 168.595 -12.0262 395.433 179.208 129.59 164.525 -1049.48 ENERGY: 2509500 6381.3736 12218.9021 5016.4583 226.9641 -113383.3864 1158.9584 1.3123 0.0000 35277.3230 -53102.0946 309.0780 -88379.4176 -52907.4615 309.1616 -12205.9022 -5.2758 456307.1468 8.7016 12.6985 SMD 2509600 -24.5011 -1.98128 -20.6393 0 -0 64.01 PRESSURE: 2509600 -11381.6 -105.347 -101.194 -105.347 -11796.3 86.1241 -118.374 84.527 -13269.3 GPRESSURE: 2509600 480.617 46.733 130.81 31.8161 371.617 55.859 0.317087 139.765 -1315.12 PRESSAVG: 2509600 832.279 30.989 -10.3251 30.989 431.291 81.776 -27.7459 75.1738 -1189.63 GPRESSAVG: 2509600 828.219 35.5724 -17.8393 38.5595 433.976 86.1781 -28.3732 65.7541 -1195.38 ENERGY: 2509600 6477.2676 12173.1291 5009.9429 241.4669 -113404.4611 1164.7736 0.4530 0.0000 35221.5492 -53115.8788 308.5893 -88337.4279 -52933.2227 309.3080 -12149.0957 -154.2955 455985.2315 24.6474 22.2701 SMD 2509700 -24.8671 -1.68154 -20.8263 0 -0 76.9364 PRESSURE: 2509700 -11260.6 55.8888 -347.018 55.8888 -12102.4 -211.816 -364.927 -208.3 -13465 GPRESSURE: 2509700 733.914 -136.419 -40.6739 -55.5913 294.582 -101.883 -55.5909 -42.6506 -1471.03 PRESSAVG: 2509700 762.322 111.461 5.07728 111.461 413.499 108.179 -12.6762 108.791 -1082.15 GPRESSAVG: 2509700 772.634 102.799 10.3643 112.452 404.192 113.419 -6.60279 116.683 -1082.65 ENERGY: 2509700 6459.2969 12082.0242 5031.0827 248.4348 -113355.4315 1231.4942 0.8945 0.0000 35152.8634 -53149.3408 307.9875 -88302.2042 -52965.8238 308.4015 -12276.0244 -147.5118 456433.2304 31.2241 31.3928 SMD 2509800 -24.6063 -1.1542 -20.8936 0 -0 81.5375 PRESSURE: 2509800 -11011.4 -163.639 258.676 -163.639 -11380.8 431.243 242.387 442.647 -13349.1 GPRESSURE: 2509800 899.732 -213.533 59.1445 -105.16 762.692 143.183 186.025 213.29 -1279.01 PRESSAVG: 2509800 695.99 -70.9258 107.324 -70.9258 370.336 151.262 92.1672 156.752 -1133.22 GPRESSAVG: 2509800 691.942 -62.7387 100.446 -74.1857 380.597 146.247 83.4613 143.086 -1122.45 ENERGY: 2509800 6335.6988 12194.8261 5017.3372 242.6457 -113201.8111 1044.7638 0.8646 0.0000 35209.6054 -53156.0696 308.4847 -88365.6749 -52971.5401 308.9135 -11913.7806 127.8054 456508.2948 -22.2984 -16.6378 SMD 2509900 -24.3267 -2.04849 -20.8268 0 -0 76.8291 PRESSURE: 2509900 -10898.6 163.815 186.133 163.815 -11655 455.857 172.97 459.663 -13560.9 GPRESSURE: 2509900 1022.81 126.63 58.3201 129.039 467.487 434.157 11.037 300.614 -1577.58 PRESSAVG: 2509900 660.173 -19.6174 26.1432 -19.6174 441.743 175.489 8.82065 185.556 -1125.79 GPRESSAVG: 2509900 659.104 -20.3248 24.265 -22.1822 441.421 170.826 11.5527 202.175 -1124.91 ENERGY: 2509900 6458.1387 12115.0532 4999.0120 232.7231 -113359.0984 1260.8681 0.6744 0.0000 35102.4224 -53190.2066 307.5456 -88292.6290 -53005.7158 308.8050 -12038.1559 -29.0953 456270.4350 -7.9586 -8.1294 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2510000 -24.775 -1.98133 -20.7008 0 -0 68.0082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2510000 -11815.7 319.65 -11.0944 319.65 -12223.1 398.72 -10.5149 405.892 -13935.3 GPRESSURE: 2510000 161.159 341.794 -87.2356 327.088 50.871 221.309 -113.896 233.633 -1948.21 PRESSAVG: 2510000 714.485 59.4181 31.0542 59.4181 393.748 157.106 25.7619 162.228 -1117.4 GPRESSAVG: 2510000 723.237 58.4853 43.6128 61.8205 393.197 155.614 29.0747 156.425 -1120.92 TIMING: 2510000 CPU: 58392, 0.0232845/step Wall: 58392, 0.0232845/step, 22.573 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510000 6383.8123 12272.0914 5092.8407 232.0727 -113172.3502 978.4834 0.6790 0.0000 35013.1351 -53199.2356 306.7633 -88212.3707 -53013.6362 308.1744 -12658.0202 -578.7253 456305.8496 -3.0555 -1.4964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2510000 WRITING COORDINATES TO DCD FILE AT STEP 2510000 WRITING COORDINATES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART VELOCITIES SMD 2510100 -25.126 -1.7069 -21.1649 0 -0 100.18 PRESSURE: 2510100 -10781.4 -54.8055 148.814 -54.8055 -12067.1 401.729 148.786 407.283 -13773 GPRESSURE: 2510100 1046.66 87.7277 -29.9612 -90.2629 265.12 207.894 101.996 164.069 -1457.18 PRESSAVG: 2510100 831.469 -22.3323 9.29738 -22.3323 303.297 153.642 9.89212 159.741 -1104.27 GPRESSAVG: 2510100 835.419 -25.8473 -2.36248 -15.051 306.967 161.631 12.2518 158.758 -1112.22 ENERGY: 2510100 6327.1524 12169.1909 5057.1306 249.8655 -113533.9111 1294.6450 0.3067 0.0000 35298.2391 -53137.3810 309.2612 -88435.6201 -52954.0210 308.4188 -12207.1965 -48.4649 454671.3701 10.1662 10.0563 SMD 2510200 -25.0558 -1.52273 -21.1311 0 -0 97.7671 PRESSURE: 2510200 -11220.9 580.591 45.2421 580.591 -11725.8 166.984 42.783 177.249 -13709.5 GPRESSURE: 2510200 697.635 371.064 108.651 286.625 739.097 134.94 405.178 138.44 -1235.39 PRESSAVG: 2510200 835.366 70.3471 121.854 70.3471 359.414 266.589 122.337 276.409 -1080.74 GPRESSAVG: 2510200 826.199 65.2112 136.882 63.7279 356.885 268.176 113.656 272.893 -1074.74 ENERGY: 2510200 6348.8400 12305.1558 5025.3662 238.7285 -113205.8880 1159.0220 0.5659 0.0000 34947.1359 -53181.0737 306.1851 -88128.2095 -52993.8967 308.6844 -12218.7198 67.1152 454682.2390 38.0122 36.1161 SMD 2510300 -24.9732 -1.61602 -20.7533 0 -0 71.4476 PRESSURE: 2510300 -11041.1 291.253 338.298 291.253 -12145.9 -58.4202 331.578 -49.5361 -13396 GPRESSURE: 2510300 951.71 47.9985 296.135 153.981 395.877 168.287 151.927 107.417 -996.088 PRESSAVG: 2510300 888.274 144.365 124.855 144.365 251.99 169.749 122.298 179.418 -1175.82 GPRESSAVG: 2510300 890.56 146.119 115.677 141.063 248.452 164.92 126.382 186.012 -1178.24 ENERGY: 2510300 6285.9333 12217.7037 5104.2145 236.0278 -113227.8793 1093.1870 0.3096 0.0000 35138.9578 -53151.5456 307.8657 -88290.5034 -52961.9949 308.3819 -12194.3520 117.1663 454044.9928 -11.8533 -13.0756 SMD 2510400 -25.148 -1.77975 -20.3431 0 -0 42.8729 PRESSURE: 2510400 -10958.4 102.556 619.517 102.556 -11654.8 -59.8377 611.198 -58.0955 -13167.7 GPRESSURE: 2510400 1044.2 -27.0729 550.84 -4.18375 630.292 78.6653 431.994 34.3783 -1146.42 PRESSAVG: 2510400 804.472 42.2316 147.489 42.2316 324.063 179.552 137.466 183.284 -1120.36 GPRESSAVG: 2510400 804.067 45.7632 148.658 31.9713 326.298 173.221 135.344 180.005 -1130.8 ENERGY: 2510400 6424.1460 12167.4955 5034.7093 259.3231 -113158.8001 1014.2209 1.1130 0.0000 35160.4014 -53097.3909 308.0536 -88257.7924 -52914.6960 308.6676 -11926.9704 176.0237 454470.6189 2.7258 -0.1445 SMD 2510500 -25.0712 -1.89977 -20.1776 0 -0 31.3045 PRESSURE: 2510500 -11048.1 -212.878 -41.131 -212.878 -11458.9 234.643 -51.7147 239.402 -13151.3 GPRESSURE: 2510500 1101.53 -126.025 -79.5827 -141.451 652.016 99.227 105.949 118.937 -1147.91 PRESSAVG: 2510500 819.961 52.5805 158.015 52.5805 426.295 129.598 148.623 128.952 -1254.4 GPRESSAVG: 2510500 823.318 59.7587 156.484 66.219 425.056 128.124 148.524 127.033 -1239.22 ENERGY: 2510500 6422.8760 12120.0046 5079.7252 252.1318 -113631.5620 1392.4851 0.3555 0.0000 35267.7825 -53096.2014 308.9944 -88363.9838 -52908.8931 308.6359 -11886.1130 201.8789 453638.2564 -2.7148 3.0518 SMD 2510600 -25.0486 -1.8714 -20.3229 0 -0 41.335 PRESSURE: 2510600 -11002.5 9.88592 89.2945 9.88592 -11653.6 -105.432 91.6052 -92.8262 -12682.8 GPRESSURE: 2510600 1167.79 -55.7873 99.6991 197.781 270.143 -115.124 19.502 -61.8346 -514.541 PRESSAVG: 2510600 778.682 27.0405 117.986 27.0405 338.959 123.529 119.055 132.561 -1212.08 GPRESSAVG: 2510600 776.511 22.0965 116.43 30.2436 337.763 123.255 114.302 136.91 -1211.61 ENERGY: 2510600 6320.3264 12222.3037 5016.6412 246.2469 -113388.3377 1251.0201 1.2943 0.0000 35228.2212 -53102.2840 308.6478 -88330.5052 -52911.2852 309.1028 -11779.6323 307.7981 454392.3548 -31.4812 -32.4456 SMD 2510700 -25.3378 -1.90454 -20.261 0 -0 36.9599 PRESSURE: 2510700 -11335.2 76.6541 -107.208 76.6541 -11566.9 -48.1798 -102.502 -38.0458 -13649.7 GPRESSURE: 2510700 757.741 165.194 -119.096 50.4346 611.453 198.97 23.9502 -131.55 -1303.07 PRESSAVG: 2510700 738.502 -33.8408 101.239 -33.8408 457.358 104.133 104.514 114.298 -1192.2 GPRESSAVG: 2510700 733.611 -38.8067 100.17 -35.1798 470.063 107.863 111.191 113.575 -1194.31 ENERGY: 2510700 6295.0457 12151.8871 5057.1871 245.3966 -113724.2842 1408.0300 2.7674 0.0000 35424.5258 -53139.4446 310.3677 -88563.9704 -52963.4857 308.7434 -12183.9514 22.0401 454779.7008 1.2192 3.1215 SMD 2510800 -25.6348 -1.79718 -19.9232 0 -0 13.425 PRESSURE: 2510800 -11785.8 133.599 -79.542 133.599 -12068.7 -221.307 -70.6433 -217.498 -13599.8 GPRESSURE: 2510800 536.814 143.959 -130.729 -111.743 463.372 -127.732 40.4793 -56.8009 -1430.53 PRESSAVG: 2510800 840.661 -78.301 -4.206 -78.301 440.306 134.451 5.58149 139.985 -1316.73 GPRESSAVG: 2510800 845.765 -67.6677 2.74938 -92.4239 437.213 131.374 8.05485 136.548 -1315.36 ENERGY: 2510800 6433.2230 12201.7651 5070.6125 261.7852 -113540.1811 1301.3342 1.8504 0.0000 35123.6957 -53145.9152 307.7320 -88269.6109 -52970.9016 309.4976 -12484.7636 -143.4493 455317.5768 -11.9204 -10.7936 SMD 2510900 -25.9196 -1.8613 -20.0192 0 -0 20.0211 PRESSURE: 2510900 -11807.2 -548.246 -191.412 -548.246 -12517.1 145.659 -179.065 139.675 -13532.5 GPRESSURE: 2510900 454.075 -255.451 36.641 -134.745 362.662 248.176 42.5351 176.011 -1449.06 PRESSAVG: 2510900 919.269 -139.749 -8.84899 -139.749 432.066 20.8534 0.458716 19.6836 -1215.22 GPRESSAVG: 2510900 922.515 -135.875 -15.114 -135.641 425.623 19.7141 -8.34428 19.7983 -1219.03 ENERGY: 2510900 6359.6627 12227.8075 5040.0748 255.1671 -113406.6228 1210.7519 2.4220 0.0000 35203.3792 -53107.3576 308.4301 -88310.7368 -52920.0404 309.1301 -12618.9186 -210.7756 455733.7265 45.3704 43.0358 SMD 2511000 -26.3238 -1.86215 -19.8134 0 -0 5.65545 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2511000 -10810 -236.906 78.8897 -236.906 -11813.1 -127.027 82.163 -129.446 -13410.3 GPRESSURE: 2511000 825.841 -40.9362 69.0756 -166.819 658.658 -160.251 221.609 10.4856 -1109.92 PRESSAVG: 2511000 933.965 -107.787 35.1118 -107.787 400.29 71.6396 42.7739 68.367 -1397.19 GPRESSAVG: 2511000 925.594 -118.67 33.8833 -96.2726 403.248 79.7697 54.4171 75.2381 -1399.29 TIMING: 2511000 CPU: 58415.2, 0.0231409/step Wall: 58415.2, 0.0231409/step, 22.4274 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2511000 6271.6616 12231.3866 5067.3152 252.4847 -113495.0144 1236.3395 2.2420 0.0000 35291.8375 -53141.7472 309.2051 -88433.5847 -52950.8556 309.2666 -12011.1518 124.8588 455224.1982 -20.9793 -23.4835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2511000 WRITING COORDINATES TO DCD FILE AT STEP 2511000 WRITING COORDINATES TO RESTART FILE AT STEP 2511000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2511000 FINISHED WRITING RESTART VELOCITIES SMD 2511100 -26.5915 -1.92539 -19.5723 0 0 -11.1687 PRESSURE: 2511100 -11093 253.694 102.849 253.694 -11584.8 149.789 105.316 166.601 -13172.2 GPRESSURE: 2511100 981.024 193.495 206.462 218.111 787.412 82.2374 125.117 45.685 -806.853 PRESSAVG: 2511100 885.763 -74.1745 68.1477 -74.1745 450.957 124.309 76.0718 131.15 -1350.29 GPRESSAVG: 2511100 884.559 -81.452 63.0724 -78.5569 451.631 116.59 71.462 131.319 -1341.09 ENERGY: 2511100 6418.7044 12088.5808 5041.1900 228.2072 -113559.3267 1370.3707 2.1168 0.0000 35333.5410 -53076.6159 309.5705 -88410.1569 -52893.2330 309.6143 -11950.0137 320.5273 455228.8916 -4.5229 -1.6323 SMD 2511200 -26.7617 -1.98353 -19.8096 0 -0 5.24917 PRESSURE: 2511200 -11547.8 269.416 229.456 269.416 -11941.9 170.943 233.848 179.221 -13373.4 GPRESSURE: 2511200 659.285 254.862 164.289 160.459 446.186 142.862 133.499 118.243 -1227.87 PRESSAVG: 2511200 779.625 -27.4357 122.257 -27.4357 434.54 27.3384 127.609 42.0758 -1281.49 GPRESSAVG: 2511200 794.014 -31.7077 124.694 -28.9108 426.549 31.9526 126.388 31.8841 -1291.16 ENERGY: 2511200 6355.2503 12171.3428 5042.2373 255.5072 -113406.5860 1231.4590 2.2898 0.0000 35238.4772 -53110.0225 308.7376 -88348.4997 -52923.6428 308.4955 -12287.7117 -40.8012 455027.1299 -22.4407 -23.5321 SMD 2511300 -26.8998 -1.77004 -19.5367 0 0 -13.7757 PRESSURE: 2511300 -11774.7 -176.419 -452.091 -176.419 -11931.9 378.8 -440.838 381.494 -13359 GPRESSURE: 2511300 175.138 23.9583 -313.89 55.799 224.776 281.59 -312.055 117.352 -1378.5 PRESSAVG: 2511300 738.34 -21.293 2.52044 -21.293 546.251 90.2619 5.29099 93.9845 -1222.74 GPRESSAVG: 2511300 727.445 -11.1216 3.83104 -13.4338 548.269 90.9128 4.40883 106.349 -1215.31 ENERGY: 2511300 6373.5148 12211.3062 5052.7594 242.7741 -113236.5982 954.9242 1.5747 0.0000 35332.8567 -53066.8881 309.5645 -88399.7448 -52876.0348 309.0184 -12355.1921 -326.1956 457149.1391 20.6175 20.1341 SMD 2511400 -26.9311 -1.57802 -19.5496 0 0 -12.952 PRESSURE: 2511400 -11346.4 -131.577 -53.5581 -131.577 -12059.2 -64.5924 -53.481 -64.1271 -13629 GPRESSURE: 2511400 903.974 -159.925 -35.2627 -68.2202 247.5 79.4746 -128.743 -60.9 -1581.98 PRESSAVG: 2511400 778.845 -104.889 4.93914 -104.889 394.042 42.927 13.1158 41.4501 -1227.05 GPRESSAVG: 2511400 785.537 -109.825 6.3034 -104.43 398.295 55.5108 14.2819 31.0238 -1234.94 ENERGY: 2511400 6429.5287 12286.9072 5011.9733 250.1308 -113356.0794 1067.7875 0.3267 0.0000 35178.7255 -53130.6998 308.2141 -88309.4253 -52948.3308 308.4261 -12344.8601 -143.5021 455842.0762 -18.0538 -17.0362 SMD 2511500 -26.9678 -1.73489 -19.5828 0 0 -10.712 PRESSURE: 2511500 -11625.8 -306.387 186.265 -306.387 -11399.1 -298.169 180.912 -299.348 -12746.6 GPRESSURE: 2511500 772.088 -193.119 105.171 0.427969 608.827 -135.166 65.5363 -137.157 -776.16 PRESSAVG: 2511500 826.894 -113.671 -18.6964 -113.671 325.478 3.19409 -20.1754 3.25305 -1110.01 GPRESSAVG: 2511500 832.8 -103.686 -5.75371 -125.106 320.653 -3.14273 -21.589 -0.853729 -1113.77 ENERGY: 2511500 6353.2064 12141.4391 5043.5067 263.4546 -113203.9763 1233.7297 0.2154 0.0000 35100.0247 -53068.3998 307.5246 -88168.4245 -52884.6558 309.1432 -11923.8370 201.5851 455814.8691 14.1221 13.2266 SMD 2511600 -26.9507 -2.02666 -19.7925 0 -0 3.78449 PRESSURE: 2511600 -11396.9 -398.426 553.195 -398.426 -11638.8 -573.119 535.579 -571.427 -12580.1 GPRESSURE: 2511600 1022.3 -92.4454 349.799 -66.2347 561.898 -267.263 395.724 -294.634 -517.575 PRESSAVG: 2511600 711.865 -103.319 170.099 -103.319 322.464 -33.5978 159.625 -35.0496 -1038.95 GPRESSAVG: 2511600 706.811 -112.591 159.717 -91.506 325.436 -31.7663 158.709 -31.1769 -1039.28 ENERGY: 2511600 6327.8760 12212.4928 5035.4432 243.5491 -113286.9505 1227.9646 0.7121 0.0000 35194.1934 -53044.7193 308.3496 -88238.9127 -52858.9821 308.6904 -11871.9270 355.5395 455363.8611 -1.5417 -2.3456 SMD 2511700 -26.8419 -2.31042 -20.0556 0 -0 21.9966 PRESSURE: 2511700 -11705.9 -304.163 105.586 -304.163 -11674.1 72.5168 96.5626 73.0248 -13167.6 GPRESSURE: 2511700 663.527 -285.628 301.466 -8.25099 316.668 202.782 156.812 254.698 -1063.34 PRESSAVG: 2511700 770.322 -55.424 113.983 -55.424 401.602 -24.6385 98.7395 -22.538 -1124.59 GPRESSAVG: 2511700 768.565 -44.7982 112.742 -63.1054 398.568 -29.0309 95.5809 -21.6944 -1117.54 ENERGY: 2511700 6485.0994 12271.1462 5042.5204 269.3690 -113337.8484 1133.7793 0.3601 0.0000 35146.9462 -52988.6277 307.9357 -88135.5739 -52805.4277 309.5733 -12182.5569 -27.7140 455899.3580 15.7788 16.5318 SMD 2511800 -26.8268 -2.49663 -20.5515 0 -0 56.38 PRESSURE: 2511800 -11925.8 -314.762 372.456 -314.762 -11700 -181.175 381.974 -195.515 -13038.8 GPRESSURE: 2511800 615.706 -155.114 379.039 -4.05656 516.098 -159.368 525.973 -46.2832 -1017.55 PRESSAVG: 2511800 699.311 -106.266 173.881 -106.266 406.994 87.3223 173.068 84.6639 -1105.91 GPRESSAVG: 2511800 699.093 -102.132 184.334 -116.136 409.821 91.023 180.207 83.9928 -1108.64 ENERGY: 2511800 6396.4175 12164.0093 5057.7071 251.9531 -113473.9224 1189.7171 0.8175 0.0000 35427.8032 -52985.4977 310.3964 -88413.3009 -52796.8416 308.7287 -12221.5485 38.0837 455026.5457 0.1302 0.0916 SMD 2511900 -26.6357 -2.54526 -21.0249 0 -0 89.203 PRESSURE: 2511900 -11988.5 -471.208 288.578 -471.208 -11901.9 -35.2314 293.316 -47.4536 -13837.7 GPRESSURE: 2511900 474.93 -99.1629 216.251 -212.78 317.261 -40.776 253.65 5.74233 -1726.79 PRESSAVG: 2511900 639.307 -92.611 137.977 -92.611 446.618 153.736 149.093 140.061 -1097.9 GPRESSAVG: 2511900 630.361 -107.367 126.329 -89.8387 449.766 141.847 149.512 139.563 -1094.23 ENERGY: 2511900 6458.8989 12246.9218 5097.0775 238.3121 -113449.2989 1015.4370 0.6260 0.0000 35375.7737 -53016.2520 309.9405 -88392.0257 -52827.5631 309.7309 -12576.0436 -311.5338 455121.4485 -3.9933 -4.7018 SMD 2512000 -26.2919 -2.58303 -20.6814 0 -0 65.2689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2512000 -11752.5 -86.0214 -155.264 -86.0214 -11518.2 199.141 -148.073 197.894 -13278.6 GPRESSURE: 2512000 815.534 172.916 -67.1697 -138.167 674.011 4.30677 -81.174 236.294 -1117.31 PRESSAVG: 2512000 778.229 -70.6391 201.307 -70.6391 339.522 144.082 205.406 136.069 -1159.98 GPRESSAVG: 2512000 781.55 -59.0539 202.362 -64.3899 333.383 138.591 198.428 134.582 -1165.9 TIMING: 2512000 CPU: 58438.5, 0.0233377/step Wall: 58438.5, 0.0233377/step, 22.6116 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2512000 6392.9906 12308.2876 5061.4445 251.6301 -113455.6682 1198.5303 0.5367 0.0000 35107.2927 -53134.9557 307.5883 -88242.2484 -52953.9029 309.4021 -12183.1133 124.0786 455534.0116 -14.0754 -16.9895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2512000 WRITING COORDINATES TO DCD FILE AT STEP 2512000 WRITING COORDINATES TO RESTART FILE AT STEP 2512000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2512000 FINISHED WRITING RESTART VELOCITIES SMD 2512100 -26.3403 -2.3146 -20.1322 0 -0 27.0414 PRESSURE: 2512100 -11212.4 43.5889 49.0378 43.5889 -11560.7 450 61.6961 449.801 -13549.7 GPRESSURE: 2512100 889.848 39.632 -100.708 -51.0176 615.065 115.911 -24.7794 174.929 -1383.37 PRESSAVG: 2512100 769.034 -65.1481 101.286 -65.1481 381.219 224.121 106.443 223.101 -1083.9 GPRESSAVG: 2512100 757.011 -62.2746 102.664 -66.1306 384.703 226.619 111.137 219.612 -1085.53 ENERGY: 2512100 6392.6324 12338.4204 5049.9121 266.5581 -113455.3479 1028.1880 0.6480 0.0000 35204.3814 -53174.6076 308.4389 -88378.9890 -52982.8172 308.2647 -12107.6044 40.5129 455118.8890 22.1189 18.7287 SMD 2512200 -26.2084 -1.98133 -19.9069 0 -0 11.3182 PRESSURE: 2512200 -11609.3 269.227 204.962 269.227 -11962.2 530.399 216.228 528.373 -13842.2 GPRESSURE: 2512200 212.412 140.877 77.285 133.316 161.235 193.679 205.317 189.528 -1539.59 PRESSAVG: 2512200 730.834 -57.1428 109.216 -57.1428 395.563 174.929 120.378 176.933 -1170.17 GPRESSAVG: 2512200 736.238 -69.4259 117.068 -62.8857 392.784 181.478 126.37 178.492 -1163.94 ENERGY: 2512200 6432.0550 12331.6506 5071.7317 225.8079 -113095.6142 676.8351 1.1916 0.0000 35200.8308 -53155.5115 308.4078 -88356.3424 -52963.3401 309.2346 -12471.2222 -388.6470 455811.7697 -14.5915 -11.6383 LDB: ============= START OF LOAD BALANCING ============== 58487.6 LDB: ============== END OF LOAD BALANCING =============== 58487.6 SMD 2512300 -25.6177 -2.25475 -20.0089 0 -0 18.3352 PRESSURE: 2512300 -10718.2 -85.254 -47.4597 -85.254 -11432.8 421.452 -47.8646 412.507 -13274.1 GPRESSURE: 2512300 1145.77 -38.5877 11.5407 101.818 620.665 103.375 141.261 71.0584 -1078.69 PRESSAVG: 2512300 713.739 -129.781 59.3767 -129.781 380.504 126.613 63.5744 122.392 -1083.68 GPRESSAVG: 2512300 716.496 -122.49 51.2217 -124.251 379.277 126.386 72.9936 128.925 -1082.15 ENERGY: 2512300 6450.3836 12257.1509 5053.8824 250.2355 -113178.7609 916.6447 1.4540 0.0000 35097.1978 -53151.8121 307.4998 -88249.0099 -52973.7711 308.3655 -11808.3396 229.2495 455281.1038 3.5205 4.5414 LDB: ============= START OF LOAD BALANCING ============== 58489.9 LDB: TIME 58489.9 LOAD: AVG 1.54558 MAX 1.5805 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26441 LDB: TIME 58489.9 LOAD: AVG 1.54558 MAX 1.5805 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26441 LDB: ============== END OF LOAD BALANCING =============== 58489.9 SMD 2512400 -25.3461 -2.31717 -20.3703 0 -0 43.3729 PRESSURE: 2512400 -11172.4 -356.636 96.5991 -356.636 -12362.3 337.006 94.7409 325.993 -13677.7 GPRESSURE: 2512400 698.955 -178.435 108.652 -94.8901 15.0687 178.66 118.487 164.043 -1643.33 PRESSAVG: 2512400 805.107 -20.9538 113.973 -20.9538 260.296 219.8 110.916 208.513 -1090.25 GPRESSAVG: 2512400 800.838 -16.0864 109.777 -33.0824 268.393 212.122 98.9541 204.695 -1091.49 ENERGY: 2512400 6385.5315 12342.4617 5089.6222 236.5292 -113242.1814 900.3662 0.8861 0.0000 35089.6851 -53197.0994 307.4340 -88286.7845 -53011.7763 307.7936 -12404.1748 -309.7689 455276.5341 -8.2809 -7.4189 SMD 2512500 -25.0627 -2.27615 -20.3656 0 -0 42.9782 PRESSURE: 2512500 -11624.1 46.6341 -263.988 46.6341 -12184 253.462 -260.852 249.416 -13361.3 GPRESSURE: 2512500 516.245 -86.8053 -45.1004 -13.6902 7.22994 189.214 -6.7683 130.396 -1163.9 PRESSAVG: 2512500 871.238 -58.7376 18.7974 -58.7376 333.997 191.854 15.7043 182.247 -1283.32 GPRESSAVG: 2512500 876.27 -70.1965 30.7736 -42.2569 330.296 199.823 14.4695 177.712 -1276.28 ENERGY: 2512500 6382.2433 12257.6398 5085.6413 226.3470 -113438.6552 1011.2474 0.4306 0.0000 35163.3183 -53311.7876 308.0791 -88475.1059 -53117.9247 308.4539 -12389.8237 -213.4742 455296.7730 -26.0271 -23.2367 SMD 2512600 -25.2542 -1.84474 -20.2863 0 -0 37.4002 PRESSURE: 2512600 -11014.3 -344.156 -91.3192 -344.156 -12100 204.997 -93.8238 200.329 -13419.6 GPRESSURE: 2512600 931.116 -101.534 118.047 -120.695 310.478 90.1704 -8.57801 177.548 -1179.13 PRESSAVG: 2512600 810.321 -142.377 146.769 -142.377 348.822 210.596 146.679 207.817 -1149.78 GPRESSAVG: 2512600 809.487 -138.22 137.832 -150.358 341.152 199.942 144.868 221.905 -1147.9 ENERGY: 2512600 6370.2163 12294.3861 5045.9879 242.7402 -113186.9288 925.6265 0.7101 0.0000 35075.5785 -53231.6831 307.3104 -88307.2617 -53051.3061 307.9345 -12177.9491 20.8208 455311.2436 3.1196 0.9136 SMD 2512700 -25.4806 -1.94903 -20.2817 0 -0 37.0138 PRESSURE: 2512700 -11693.7 88.6627 323.272 88.6627 -11793.6 -436.953 312.243 -438.226 -13176.3 GPRESSURE: 2512700 627.832 22.7705 323.742 125.424 563.605 -281.396 224.719 -397.838 -1009.22 PRESSAVG: 2512700 747.001 -63.2257 57.8137 -63.2257 305.804 3.75266 52.6786 1.50233 -1034.44 GPRESSAVG: 2512700 756.688 -65.0833 52.4599 -57.7299 311.459 6.26616 61.2771 -2.65416 -1045.45 ENERGY: 2512700 6300.3298 12287.4787 5033.5359 252.0952 -113506.3585 1159.7673 0.6103 0.0000 35177.6146 -53294.9266 308.2044 -88472.5413 -53111.9465 309.0667 -12221.1866 60.7387 453496.4882 6.1223 7.5672 SMD 2512800 -25.3367 -1.78647 -19.9563 0 -0 14.331 PRESSURE: 2512800 -11639.2 -301.343 172.586 -301.343 -12252.8 142.94 162.553 130.98 -13146.3 GPRESSURE: 2512800 754.63 -61.6022 144.855 -156.351 304.49 86.1793 288.805 -87.8459 -1013.25 PRESSAVG: 2512800 747.642 -64.5343 84.4338 -64.5343 405.531 30.7598 70.8394 24.5652 -1115.04 GPRESSAVG: 2512800 745.772 -62.7808 94.2257 -66.078 400.17 35.8984 59.3504 18.819 -1113.91 ENERGY: 2512800 6342.3759 12229.7884 4987.5857 239.1312 -113343.1413 981.8990 0.7021 0.0000 35239.4069 -53322.2519 308.7458 -88561.6588 -53133.3693 308.7256 -12346.1278 15.2894 454050.3019 12.7120 10.6758 SMD 2512900 -25.9995 -1.87873 -19.9339 0 -0 12.707 PRESSURE: 2512900 -11186.4 -109.067 164.339 -109.067 -11666.8 -18.6025 159.575 -32.2973 -12741.4 GPRESSURE: 2512900 1163.98 -85.2944 315.829 -58.6591 609.503 19.7599 166.628 -112.554 -694.05 PRESSAVG: 2512900 756.504 -180.462 123.415 -180.462 343.649 207.748 117.565 192.887 -1092.04 GPRESSAVG: 2512900 751.119 -191.604 120.112 -178.598 339.114 207.571 118.516 193.285 -1089.61 ENERGY: 2512900 6365.7247 12329.9721 5038.9478 240.4800 -113548.9203 1174.1779 0.7128 0.0000 34944.3633 -53454.5415 306.1608 -88398.9049 -53280.2443 307.6876 -11864.8425 359.8125 453961.2399 2.7037 0.2074 SMD 2513000 -26.2174 -2.10115 -19.9379 0 -0 12.9185 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2513000 -11821.4 -238.962 398.394 -238.962 -12268.6 186.853 395.865 170.768 -13556.4 GPRESSURE: 2513000 316.15 -310.633 248.303 -121.165 -29.4742 244.881 303.894 151.82 -1433.19 PRESSAVG: 2513000 843.732 -222.791 113.213 -222.791 364.664 195.539 110.235 180.459 -1236.97 GPRESSAVG: 2513000 849.576 -223.052 117.312 -220.717 361.347 195.429 113.142 183.546 -1234.35 TIMING: 2513000 CPU: 58461.9, 0.023393/step Wall: 58461.9, 0.023393/step, 22.6587 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2513000 6394.7335 12170.4141 5062.1015 231.4123 -113444.0028 953.4516 1.0960 0.0000 35146.4385 -53484.3552 307.9312 -88630.7937 -53303.1874 307.6790 -12548.8167 -382.1723 454933.1510 -9.5238 -7.8080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2513000 WRITING COORDINATES TO DCD FILE AT STEP 2513000 WRITING COORDINATES TO RESTART FILE AT STEP 2513000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2513000 FINISHED WRITING RESTART VELOCITIES SMD 2513100 -26.4311 -2.30889 -19.7338 0 0 -1.33114 PRESSURE: 2513100 -11271.7 -273.897 315.27 -273.897 -12060 -84.4123 296.557 -101.913 -13326.4 GPRESSURE: 2513100 849.342 -279.593 9.54526 -97.3266 49.2706 -150.095 160.022 -7.63644 -1372.05 PRESSAVG: 2513100 818.174 -175.524 187.672 -175.524 277.31 128.178 174.341 112.762 -1118.15 GPRESSAVG: 2513100 812.996 -168.752 189.008 -177.234 290.556 133.548 172.128 114.689 -1119.89 ENERGY: 2513100 6401.1111 12313.3329 5021.2401 227.1868 -113613.9964 937.3847 2.2661 0.0000 35169.7781 -53541.6966 308.1357 -88711.4747 -53356.7539 308.3036 -12219.3486 -157.8122 454461.4551 -7.5557 -5.4468 SMD 2513200 -26.5204 -2.43297 -19.8364 0 -0 5.7231 PRESSURE: 2513200 -11057.7 -283.878 313.317 -283.878 -11587.3 115.747 298.479 100.989 -13252 GPRESSURE: 2513200 1003.11 -157.555 73.1725 -171.823 433.955 117.106 131.967 126.464 -1287.97 PRESSAVG: 2513200 876.748 -126.814 136.073 -126.814 318.709 69.204 118.034 52.0518 -1101.4 GPRESSAVG: 2513200 871.956 -122.733 129.478 -126.95 318.185 59.7225 116.833 46.0394 -1098.07 ENERGY: 2513200 6363.6341 12193.2231 5040.3957 252.2307 -113394.9221 961.5856 1.2464 0.0000 35106.0307 -53476.5757 307.5772 -88582.6064 -53287.6461 308.0498 -11965.6784 49.6994 454190.9206 31.3525 30.6895 SMD 2513300 -26.5354 -2.12316 -19.8048 0 -0 3.45721 PRESSURE: 2513300 -10926.2 -624.043 -102.488 -624.043 -12202.6 -49.3656 -111.318 -63.5433 -13400 GPRESSURE: 2513300 988.784 -399.062 45.7527 -391.369 57.8381 -2.25338 -42.5853 -7.43937 -1143.78 PRESSAVG: 2513300 887.721 -35.2571 147.71 -35.2571 229.452 267.31 134.428 255.596 -1104.13 GPRESSAVG: 2513300 891.102 -33.5262 146.398 -39.1449 227.119 266.501 140.916 269.779 -1104.98 ENERGY: 2513300 6340.5070 12282.5093 5030.0010 251.9091 -113661.6987 1204.1489 0.6847 0.0000 35019.4258 -53532.5129 306.8184 -88551.9387 -53349.2803 307.0451 -12176.2440 -32.3863 454660.3752 4.3489 4.4140 SMD 2513400 -26.0389 -2.06601 -19.7444 0 0 -0.806702 PRESSURE: 2513400 -11930.9 -229.105 68.3063 -229.105 -11788.5 47.2608 50.7258 31.5527 -12899.2 GPRESSURE: 2513400 269.086 -175.724 39.6421 -147.773 511.472 192.86 238.666 -6.68306 -937.775 PRESSAVG: 2513400 876.757 -127.591 75.631 -127.591 276.701 128.385 59.7339 116.368 -1188.54 GPRESSAVG: 2513400 884.606 -135.8 73.2014 -129.094 272.49 130.94 58.634 112.581 -1187.4 ENERGY: 2513400 6375.6245 12202.8865 5093.1087 237.4405 -113863.0993 1345.3152 1.0485 0.0000 35106.0707 -53501.6048 307.5776 -88607.6755 -53311.9813 308.3500 -12206.2269 -52.4056 455485.8035 -11.6942 -10.1021 SMD 2513500 -25.5502 -1.80888 -19.7077 0 0 -3.42694 PRESSURE: 2513500 -11565.4 -112.245 -217.617 -112.245 -12046 156.945 -229.297 138.366 -13806.2 GPRESSURE: 2513500 796.68 -55.0336 7.67424 -144.472 428.681 122.633 -195.14 197.243 -1485.67 PRESSAVG: 2513500 790.227 -58.9971 13.9371 -58.9971 362.289 175.856 -1.72683 158.808 -1071.28 GPRESSAVG: 2513500 785.921 -59.7204 18.3524 -52.7669 372.018 180.173 -6.12423 159.043 -1077.2 ENERGY: 2513500 6443.9178 12192.3691 5060.5690 264.5322 -113975.0953 1355.6863 1.1550 0.0000 35168.3190 -53488.5469 308.1229 -88656.8659 -53308.2336 308.2852 -12472.5098 -86.7699 456330.5981 27.0777 26.9128 SMD 2513600 -25.0247 -1.93277 -19.9045 0 -0 10.1811 PRESSURE: 2513600 -11009.3 48.4787 -177.232 48.4787 -11790.4 515.354 -189.642 496.243 -13151 GPRESSURE: 2513600 1117.21 -104.484 -8.61033 -76.6347 876.455 416.818 -53.4908 267.813 -791.958 PRESSAVG: 2513600 681.391 -47.2868 32.3093 -47.2868 330.543 233.439 21.9908 215.086 -1167.73 GPRESSAVG: 2513600 676.007 -32.2392 34.8271 -47.556 335.484 229.455 20.8901 204.229 -1170.72 ENERGY: 2513600 6285.9152 12156.8681 5060.4794 258.8389 -113579.3288 1234.8342 1.2129 0.0000 35078.1945 -53502.9855 307.3333 -88581.1800 -53311.9311 307.6261 -11983.5762 400.5696 455744.2482 -51.9323 -53.0754 SMD 2513700 -24.7937 -2.4294 -20.13 0 -0 25.7755 PRESSURE: 2513700 -11416.1 -41.9914 10.7417 -41.9914 -12423 809.881 -1.43171 793.652 -13262.6 GPRESSURE: 2513700 587.647 -153.549 97.9353 -130.161 276.238 614.11 237.161 300.404 -1300.6 PRESSAVG: 2513700 778.798 24.0466 30.9349 24.0466 461.574 200.025 18.9693 181.187 -1129.34 GPRESSAVG: 2513700 787.005 16.7604 25.2338 17.8546 449.972 206.166 22.1385 175.969 -1126.65 ENERGY: 2513700 6420.8030 12092.5957 5000.9110 240.3962 -113766.4653 1276.8407 0.8327 0.0000 35233.2538 -53500.8322 308.6919 -88734.0860 -53316.0396 307.9301 -12367.2051 -145.5721 455294.3482 37.0095 36.7750 SMD 2513800 -24.6066 -1.99876 -19.8603 0 -0 6.96629 PRESSURE: 2513800 -10894.9 11.4239 -113.365 11.4239 -12159.5 342.421 -117.594 320.294 -13018.4 GPRESSURE: 2513800 1080.62 23.4559 0.328088 88.6617 96.0519 141.425 -35.1507 353.761 -1205.81 PRESSAVG: 2513800 800.267 -11.9479 7.90888 -11.9479 364.32 203.753 -3.07714 184.904 -1053.54 GPRESSAVG: 2513800 795.303 -21.8411 -0.497664 -11.3526 359.901 196.977 -3.807 192.417 -1055.43 ENERGY: 2513800 6432.2669 12220.6375 4985.5811 235.5393 -113739.7323 1325.0762 1.2111 0.0000 35088.0833 -53451.3369 307.4200 -88539.4202 -53272.2251 308.1052 -12024.2930 -9.7131 455790.9835 37.0171 33.2586 SMD 2513900 -24.4178 -2.28484 -19.8553 0 -0 6.55344 PRESSURE: 2513900 -11275.7 -114.885 -119.536 -114.885 -11773.5 128.016 -136.447 115.13 -13172.3 GPRESSURE: 2513900 781.633 -50.9565 -138.564 28.2171 632.535 23.9385 -226.864 35.4212 -964.584 PRESSAVG: 2513900 902.136 105.583 -74.4325 105.583 289.22 212.994 -83.3115 195.689 -1203.77 GPRESSAVG: 2513900 909.708 113.359 -61.8242 107.608 289.024 210.612 -84.749 199.196 -1198.83 ENERGY: 2513900 6436.0032 12248.1102 5031.2724 259.5894 -113727.2152 1221.2490 1.0801 0.0000 35022.1044 -53507.8063 306.8419 -88529.9107 -53319.8957 308.0312 -12073.8123 149.8612 455360.0865 -4.1393 -0.0330 SMD 2514000 -24.7741 -2.15333 -19.9636 0 -0 14.0083 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2514000 -11572.8 172.933 2.97213 172.933 -11903.2 38.8037 -18.0726 21.5715 -13907.9 GPRESSURE: 2514000 585.505 326.514 -10.8377 151.773 204.349 118.283 5.65391 54.3064 -1647.95 PRESSAVG: 2514000 877.854 54.1539 126.145 54.1539 254.092 23.7708 109.039 10.2739 -1108.88 GPRESSAVG: 2514000 870.911 52.1662 129.063 51.4628 253.573 38.211 108.548 8.07078 -1102.01 TIMING: 2514000 CPU: 58485.1, 0.0231813/step Wall: 58485.1, 0.0231813/step, 22.4472 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2514000 6370.5040 12118.2661 5052.5943 249.5835 -113453.4960 1076.5107 1.4576 0.0000 35062.0706 -53522.5091 307.1921 -88584.5798 -53339.2514 307.2800 -12461.3269 -286.0315 455418.0001 7.6885 7.4903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2514000 WRITING COORDINATES TO DCD FILE AT STEP 2514000 WRITING COORDINATES TO RESTART FILE AT STEP 2514000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2514000 FINISHED WRITING RESTART VELOCITIES SMD 2514100 -25.3342 -1.96962 -19.6249 0 0 -9.59505 PRESSURE: 2514100 -11483.7 -158.565 -41.9589 -158.565 -12203.7 218.065 -58.3295 192.111 -13597.5 GPRESSURE: 2514100 718.558 -64.5076 139.646 -91.1169 -27.2865 170.146 67.4297 128.124 -1533.89 PRESSAVG: 2514100 926.892 42.1943 13.8387 42.1943 218.929 251.076 -6.4624 225.887 -1117.92 GPRESSAVG: 2514100 923.141 36.3234 -6.67756 37.6084 227.888 247.077 4.50729 223.749 -1122.45 ENERGY: 2514100 6354.0856 12193.2553 4975.0165 252.5975 -113339.6242 1048.3369 1.7853 0.0000 35007.3058 -53507.2414 306.7122 -88514.5472 -53320.4130 307.3873 -12428.2749 -280.8742 455359.7637 9.2988 9.5254 SMD 2514200 -25.3981 -2.13423 -19.8308 0 -0 4.64048 PRESSURE: 2514200 -11411.7 -34.6678 34.3975 -34.6678 -12207.5 207.507 18.5446 178.285 -13075.9 GPRESSURE: 2514200 836.876 -74.6031 224.164 -16.9343 389.985 215.964 183.87 207.402 -923.43 PRESSAVG: 2514200 812.322 -25.3252 90.9546 -25.3252 330.123 216.869 71.9219 190.047 -1109.35 GPRESSAVG: 2514200 814.838 -20.6847 107.633 -25.1713 335.06 214.555 65.5929 194.83 -1110.75 ENERGY: 2514200 6347.8481 12266.3526 5003.0078 249.5136 -113725.7663 1320.1141 2.0339 0.0000 35097.5257 -53439.3705 307.5027 -88536.8961 -53248.6758 307.5315 -12231.6962 101.1435 453817.6932 11.0300 13.0487 SMD 2514300 -25.1938 -2.1168 -19.6658 0 0 -6.89009 PRESSURE: 2514300 -11855.2 -27.936 -111.571 -27.936 -11875.7 -132.117 -124.528 -152.239 -13781.9 GPRESSURE: 2514300 440.21 161.944 140.644 35.37 358.914 43.3697 95.4633 26.1132 -1641.95 PRESSAVG: 2514300 890.606 1.08544 6.157 1.08544 297.298 156.046 -9.97258 130.9 -1150.28 GPRESSAVG: 2514300 890.042 2.75564 10.2967 4.42791 288.133 153.642 -15.3303 125.314 -1149.61 ENERGY: 2514300 6420.6916 12376.0978 5002.3078 239.5267 -113564.8195 1076.0458 1.0953 0.0000 35153.7828 -53295.2718 307.9956 -88449.0546 -53113.1036 308.8976 -12504.2749 -280.9406 454953.6684 12.5426 9.5211 SMD 2514400 -25.2472 -2.59347 -20.0849 0 -0 22.1556 PRESSURE: 2514400 -10952.1 77.9787 14.6486 77.9787 -12422.3 280.268 13.9264 260.095 -13231.7 GPRESSURE: 2514400 1204.04 -13.9699 92.7174 29.4243 128.143 436.374 369.487 138.768 -1121.62 PRESSAVG: 2514400 960.648 61.1518 19.3941 61.1518 382.913 111.567 13.4434 93.1047 -1222.89 GPRESSAVG: 2514400 962.732 66.314 19.7678 56.1649 384.394 107.625 18.6886 100.58 -1220.58 ENERGY: 2514400 6411.4319 12286.3420 4942.3955 230.8707 -113571.3816 1222.7456 0.9597 0.0000 35276.2281 -53200.4081 309.0684 -88476.6362 -53018.7263 308.6738 -12202.0417 70.1875 455378.8189 40.2240 42.1803 SMD 2514500 -25.6857 -2.6667 -20.1774 0 -0 28.5153 PRESSURE: 2514500 -11048.9 147.362 258.348 147.362 -11555.3 519.71 245.147 498.431 -13510.9 GPRESSURE: 2514500 1085.75 6.75664 222.647 283.272 581.28 330.43 88.3477 341.604 -1259.33 PRESSAVG: 2514500 807.827 61.3189 55.1638 61.3189 340.919 92.5428 46.7667 70.3251 -1184.79 GPRESSAVG: 2514500 804.344 48.4077 47.3641 62.5133 335.869 93.8722 50.6366 55.8654 -1194.2 ENERGY: 2514500 6381.1650 12194.7740 5009.2153 243.0231 -113384.8875 1124.5181 1.6369 0.0000 35163.9206 -53266.6344 308.0844 -88430.5550 -53081.8101 309.1876 -12038.3606 135.9009 455756.5804 -12.0132 -17.9942 SMD 2514600 -25.9055 -2.80664 -20.1904 0 -0 29.3479 PRESSURE: 2514600 -11709.6 -129.724 206.896 -129.724 -11576.1 467.481 196.848 451.744 -14234 GPRESSURE: 2514600 588.592 -7.64282 -40.7217 -15.1002 560.966 198.47 151.376 235.027 -1739.12 PRESSAVG: 2514600 902.705 80.9946 64.6492 80.9946 344.922 150.4 57.3 132.201 -1248.64 GPRESSAVG: 2514600 898.739 79.7627 62.6832 79.6861 341.592 148.2 47.4225 145.659 -1238.03 ENERGY: 2514600 6418.1752 12296.7932 5019.4091 250.9698 -113929.2479 1525.1852 1.2373 0.0000 35282.6943 -53134.7838 309.1250 -88417.4781 -52947.7993 308.7863 -12506.5916 -196.5201 454886.3633 -0.3366 0.7673 SMD 2514700 -26.1948 -2.99974 -20.3429 0 -0 39.8764 PRESSURE: 2514700 -10551.5 -82.3455 187.072 -82.3455 -11052.9 -66.263 175.819 -84.4868 -13036.2 GPRESSURE: 2514700 1266.38 -43.0804 269.041 -98.4772 888.611 -3.47234 286.315 -88.3559 -877.94 PRESSAVG: 2514700 784.381 -20.0494 -14.4982 -20.0494 471.416 203.49 -24.181 185.838 -1170.17 GPRESSAVG: 2514700 785.232 -8.71064 -18.6282 -18.8638 475.862 197.718 -16.7682 180.633 -1173.16 ENERGY: 2514700 6356.9331 12163.2091 5027.6266 263.5669 -113428.8302 1140.9880 1.3128 0.0000 35337.8651 -53137.3286 309.6084 -88475.1938 -52944.8361 309.5051 -11546.8647 425.6833 454625.9416 28.5409 29.3106 SMD 2514800 -26.0597 -3.3574 -20.3837 0 -0 42.6372 PRESSURE: 2514800 -10853.4 -24.7953 -69.8816 -24.7953 -12086.7 -153.627 -74.7566 -167.14 -13312.2 GPRESSURE: 2514800 978.078 -135.346 -158.768 -159.865 300.659 -189.288 -110.826 -98.5146 -1278.52 PRESSAVG: 2514800 831.312 -5.33219 129.241 -5.33219 429.457 11.7272 120.635 -7.06127 -1207.29 GPRESSAVG: 2514800 839.285 -11.2785 129.495 -3.27751 433.519 12.2627 115.183 6.04509 -1208.3 ENERGY: 2514800 6437.7639 12142.7400 5005.8457 267.4001 -113585.5382 1320.2727 1.3883 0.0000 35276.6848 -53133.4428 309.0724 -88410.1275 -52944.3327 308.4285 -12084.1045 0.0717 454900.6525 17.8275 21.5014 SMD 2514900 -26.177 -2.67762 -20.1308 0 -0 24.9983 PRESSURE: 2514900 -11752.2 76.8692 78.5129 76.8692 -11825.7 163.827 65.1026 147.395 -13298.4 GPRESSURE: 2514900 481.224 -147.073 196.233 41.6946 373.053 168.451 149.389 256.098 -1314.52 PRESSAVG: 2514900 774.539 -85.9114 38.8073 -85.9114 448.163 85.238 30.4647 68.7717 -1217.83 GPRESSAVG: 2514900 768.041 -76.7612 46.2324 -84.3735 453.79 91.2863 42.5931 67.6104 -1219.63 ENERGY: 2514900 6365.7221 12245.2797 5025.9495 260.9640 -113286.8008 1001.4148 0.8869 0.0000 35301.0769 -53085.5069 309.2861 -88386.5838 -52896.9982 309.3310 -12292.1106 -153.4132 455340.1366 1.6240 0.7322 SMD 2515000 -26.0997 -2.96506 -20.1021 0 -0 22.9376 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2515000 -10970.1 -106.684 -180.32 -106.684 -11916.8 -61.5752 -205.281 -75.7005 -13390 GPRESSURE: 2515000 1187.5 4.53963 120.141 -6.04586 402.228 -84.3907 77.1704 -213.553 -1199.32 PRESSAVG: 2515000 808.661 -23.9888 55.7608 -23.9888 396.978 93.3381 33.4063 79.5011 -1254.67 GPRESSAVG: 2515000 818.414 -16.3887 59.4178 -29.1473 385.77 96.9765 40.9516 63.7978 -1256.79 TIMING: 2515000 CPU: 58508.2, 0.0231691/step Wall: 58508.2, 0.0231691/step, 22.429 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2515000 6449.3728 12257.4741 5031.5077 234.1540 -113490.2484 1186.9698 1.3074 0.0000 35226.2464 -53103.2163 308.6305 -88329.4627 -52915.8027 309.2449 -12092.2982 130.1365 454287.5653 -16.3421 -17.5338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2515000 WRITING COORDINATES TO DCD FILE AT STEP 2515000 WRITING COORDINATES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART VELOCITIES SMD 2515100 -26.4706 -2.65341 -20.264 0 -0 34.1138 PRESSURE: 2515100 -11568.3 -586.968 -282.886 -586.968 -11770.9 210.711 -303.884 207.146 -13798.5 GPRESSURE: 2515100 891.59 -295.318 -57.5424 -220.597 465.605 248.301 -262.195 297.684 -1523.13 PRESSAVG: 2515100 877.668 -151.746 -51.9927 -151.746 339.264 116.883 -74.7128 106.757 -1232.23 GPRESSAVG: 2515100 871.216 -157.924 -52.0092 -139.552 345.649 113.405 -86.3712 106.278 -1231.28 ENERGY: 2515100 6447.3581 12196.9851 4943.8920 257.3702 -113480.1849 1148.5422 1.0832 0.0000 35336.0551 -53148.8989 309.5925 -88484.9540 -52960.0040 309.0840 -12379.2450 -55.3129 454183.8121 -5.1009 -4.8051 SMD 2515200 -26.9355 -2.05577 -20.3036 0 -0 36.7986 PRESSURE: 2515200 -12066.9 -323.854 -481.018 -323.854 -12612.5 -118.005 -494.318 -120.512 -13147.2 GPRESSURE: 2515200 455.945 -11.3062 -312.88 -71.688 -310.665 -125.393 -353.783 -165.797 -1254.82 PRESSAVG: 2515200 840.362 -132.118 15.4598 -132.118 354.637 93.7366 -2.68692 90.8094 -1206.48 GPRESSAVG: 2515200 844.733 -140.322 8.24303 -136.679 343.191 102.93 -7.15649 103.8 -1208.06 ENERGY: 2515200 6415.8530 12241.4793 4937.9902 267.3673 -113552.7280 1231.0423 0.3167 0.0000 35262.1991 -53196.4800 308.9455 -88458.6791 -53014.2003 309.3807 -12608.8640 -369.8477 453624.0412 -3.8265 -6.7127 SMD 2515300 -26.5121 -1.54518 -19.8228 0 -0 3.32425 PRESSURE: 2515300 -11181.5 119.358 -346.143 119.358 -11698.4 88.2442 -372.984 61.7766 -12602.2 GPRESSURE: 2515300 1025.82 68.6712 -192.93 274.387 611.864 -104.869 -174.057 4.55526 -586.61 PRESSAVG: 2515300 822.211 -57.582 -104.561 -57.582 226.903 37.1681 -124.001 21.8357 -1100.04 GPRESSAVG: 2515300 823.889 -55.7481 -97.8727 -53.9646 232.655 26.1722 -134.242 12.7263 -1105.3 ENERGY: 2515300 6367.1459 12335.9852 4990.4749 253.8978 -113645.4720 1191.8258 2.6618 0.0000 35401.0804 -53102.4002 310.1622 -88503.4806 -52920.4186 309.4634 -11827.3632 350.3569 453996.3235 -16.9746 -16.2529 SMD 2515400 -26.0496 -1.19306 -19.7061 0 0 -4.85841 PRESSURE: 2515400 -11650.6 -61.7874 -223.437 -61.7874 -12357.1 330.215 -253.028 306.193 -13033.1 GPRESSURE: 2515400 441.372 -163.663 -75.6274 -70.3399 88.558 241.513 -151.159 114.191 -962.412 PRESSAVG: 2515400 829.738 46.9766 10.196 46.9766 258.099 111.06 -19.3741 87.0164 -1167.82 GPRESSAVG: 2515400 820.772 46.716 11.4469 40.1182 258.403 114.71 -10.0203 90.2164 -1151.09 ENERGY: 2515400 6470.5161 12317.6698 4973.2126 254.4507 -113407.2716 1145.8003 2.8440 0.0000 35232.0136 -53010.7645 308.6810 -88242.7781 -52830.0030 309.8640 -12346.9258 -144.1607 455192.1314 -26.6602 -23.9727 SMD 2515500 -26.2132 -1.26367 -20.2675 0 -0 34.0783 PRESSURE: 2515500 -10952.5 265.141 155.858 265.141 -11691.7 476.528 123.891 459.632 -12576.3 GPRESSURE: 2515500 1022.42 170.331 59.1271 327.374 865.061 287.473 58.0057 195.781 -492.719 PRESSAVG: 2515500 815 31.996 -20.3289 31.996 295.046 165.464 -48.2403 146.289 -1102.35 GPRESSAVG: 2515500 824.582 22.6128 -30.3774 35.8579 290.398 170.07 -43.0575 144.408 -1112.8 ENERGY: 2515500 6402.9245 12179.5995 5068.0756 259.3940 -113302.2988 1150.5068 2.3103 0.0000 35286.4510 -52953.0371 309.1579 -88239.4881 -52765.2301 309.4353 -11740.1648 464.9201 454499.7750 2.5655 0.7276 SMD 2515600 -26.5556 -1.4555 -20.3153 0 -0 37.3298 PRESSURE: 2515600 -11849.2 -136.694 -353.459 -136.694 -12331.6 206.532 -387.871 194.65 -13305.4 GPRESSURE: 2515600 287.158 -162.245 -107.384 -59.532 189.645 48.2992 -326.422 -61.1559 -1309.52 PRESSAVG: 2515600 737.607 63.2955 -1.00997 63.2955 361.058 132.821 -32.9366 117.588 -1058.89 GPRESSAVG: 2515600 732.008 74.6685 13.2491 61.2843 366.714 129.868 -39.9941 120.661 -1060.98 ENERGY: 2515600 6338.0305 12436.3810 4974.9988 256.4557 -113091.7927 861.4601 2.2292 0.0000 35165.6073 -53056.6302 308.0992 -88222.2375 -52867.6186 310.0728 -12495.3915 -277.5715 456082.5926 13.2568 12.5795 SMD 2515700 -26.5736 -1.52298 -20.8196 0 -0 72.3002 PRESSURE: 2515700 -11366.4 235.291 -507.288 235.291 -12008.6 204.503 -547.429 184.644 -13070.7 GPRESSURE: 2515700 855.925 78.1565 -167.819 63.7015 410.824 324.614 -303.273 36.5783 -896.4 PRESSAVG: 2515700 799.91 47.6241 -11.8928 47.6241 207.211 55.3159 -53.2227 38.2695 -1113.38 GPRESSAVG: 2515700 795.449 48.3583 -18.7621 35.8555 212.992 60.2151 -49.7936 38.1802 -1117.5 ENERGY: 2515700 6363.4604 12299.6016 5013.1088 239.9601 -113393.7213 1139.4722 3.1712 0.0000 35381.2265 -52953.7206 309.9883 -88334.9471 -52762.2240 309.5613 -12148.5615 123.4497 455019.6069 -35.4212 -36.3532 SMD 2515800 -26.5019 -1.57688 -20.8667 0 -0 75.5048 PRESSURE: 2515800 -12016 20.4968 -590.318 20.4968 -12165.5 424.481 -633.592 405.437 -13512.6 GPRESSURE: 2515800 454.969 -18.0905 -118.944 -93.3817 277.847 414.462 -307.564 590.627 -1421.68 PRESSAVG: 2515800 843.502 39.4232 -34.9901 39.4232 286.657 227.236 -76.187 206.074 -1025.06 GPRESSAVG: 2515800 850.217 41.688 -35.8753 48.2178 274.241 223.473 -75.7413 210.621 -1015.15 ENERGY: 2515800 6392.1836 12413.4798 5000.3899 235.7952 -113233.2484 974.3816 3.2621 0.0000 35218.9869 -52994.7693 308.5669 -88213.7562 -52803.5373 309.8387 -12564.6834 -229.6210 455863.9457 35.0324 36.4345 SMD 2515900 -25.9672 -1.85178 -20.548 0 -0 53.2917 PRESSURE: 2515900 -11284.4 -37.254 -204.686 -37.254 -12535 92.3981 -234.348 72.6509 -13144.7 GPRESSURE: 2515900 863.881 0.563313 48.765 -121.433 -80.8323 44.4521 140.853 -63.9375 -1041.67 PRESSAVG: 2515900 836.653 -122.058 -72.0258 -122.058 231.648 183.893 -109.778 163.978 -1076.74 GPRESSAVG: 2515900 836.562 -125.803 -65.5642 -129.383 237.926 188.083 -105.892 153.317 -1078.55 ENERGY: 2515900 6300.4887 12372.9216 4969.1680 242.9195 -113259.2832 1115.2232 1.8721 0.0000 35234.1596 -53022.5305 308.6998 -88256.6900 -52833.1059 308.9100 -12321.3623 -86.2059 455212.9723 -2.8127 -1.3544 SMD 2516000 -25.731 -2.09764 -20.2863 0 -0 35.0393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2516000 -11353.6 -10.6597 -506.959 -10.6597 -12553.4 126.37 -549.497 117.164 -13165.4 GPRESSURE: 2516000 975.122 19.0665 -317.971 -36.862 65.4101 112.262 -470.856 214.01 -1039.85 PRESSAVG: 2516000 774.138 2.59773 -15.6081 2.59773 208.791 155.773 -50.6098 140.94 -955.464 GPRESSAVG: 2516000 768.022 -2.38951 -14.8915 5.86596 207.179 148.226 -60.4273 142.058 -955.944 TIMING: 2516000 CPU: 58531.5, 0.0232983/step Wall: 58531.5, 0.0232983/step, 22.5476 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2516000 6332.5564 12374.6923 4997.0551 242.9315 -113455.7191 1248.7128 2.3196 0.0000 35251.5186 -53005.9329 308.8519 -88257.4515 -52825.2053 308.2615 -12357.4727 0.2282 455730.2471 9.1550 6.4189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2516000 WRITING COORDINATES TO DCD FILE AT STEP 2516000 WRITING COORDINATES TO RESTART FILE AT STEP 2516000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2516000 FINISHED WRITING RESTART VELOCITIES SMD 2516100 -25.5693 -2.58364 -20.084 0 -0 20.9144 PRESSURE: 2516100 -12259.1 -350.489 72.0947 -350.489 -12361.9 208.123 45.5437 187.605 -13262.7 GPRESSURE: 2516100 218.477 -269.551 82.0731 -259.683 124.594 104.324 49.6525 29.8964 -964.996 PRESSAVG: 2516100 812.802 3.14719 -11.5093 3.14719 222.369 106.301 -43.6379 88.8958 -1004.37 GPRESSAVG: 2516100 816.593 16.2313 -20.0319 2.60775 220.714 96.4113 -46.8269 92.4067 -1005.51 ENERGY: 2516100 6472.2079 12235.1592 5042.1694 236.0135 -113558.9240 1047.2182 2.0185 0.0000 35442.4067 -53081.7305 310.5243 -88524.1372 -52895.6165 309.7814 -12627.8707 -207.3084 455746.1172 10.2671 10.5975 SMD 2516200 -25.2427 -2.87172 -19.8993 0 -0 8.00958 PRESSURE: 2516200 -11485.7 6.98283 -209.616 6.98283 -11913.1 359.092 -222.325 344.155 -13311.7 GPRESSURE: 2516200 628.419 -33.7977 27.9855 -195.398 221.672 294.318 99.915 296.327 -1020.04 PRESSAVG: 2516200 745.762 -70.795 55.6047 -70.795 341.778 181.29 36.8461 164.984 -1160.75 GPRESSAVG: 2516200 740.333 -75.2454 54.3585 -85.5386 330.623 191.953 42.4765 162.245 -1153.12 ENERGY: 2516200 6302.2601 12484.1154 5023.6757 246.0456 -113388.9365 1037.4000 0.8344 0.0000 35195.6367 -53098.9685 308.3623 -88294.6053 -52910.1325 309.0185 -12236.8575 -56.6493 455997.7421 -24.4040 -27.3882 LDB: ============= START OF LOAD BALANCING ============== 58580.6 LDB: ============== END OF LOAD BALANCING =============== 58580.6 SMD 2516300 -25.0534 -2.08896 -20.1538 0 -0 25.626 PRESSURE: 2516300 -11234.9 365.163 -168.89 365.163 -11636.2 67.3003 -180.969 62.2213 -13095.9 GPRESSURE: 2516300 633.44 230.815 40.358 141.382 461.363 102.698 -218.23 144.213 -1070.62 PRESSAVG: 2516300 622.444 107.67 8.22616 107.67 292.708 51.2445 -4.53837 41.9475 -1044.9 GPRESSAVG: 2516300 622.085 102.222 7.56537 112.314 309.086 46.4857 -2.50109 33.2612 -1054.69 ENERGY: 2516300 6330.3208 12348.7479 5026.7642 242.8938 -113633.4960 1160.9725 0.3809 0.0000 35517.3713 -53006.0446 311.1811 -88523.4158 -52818.2515 309.9746 -11988.9761 8.0623 455536.0274 -43.2506 -41.1744 LDB: ============= START OF LOAD BALANCING ============== 58582.9 LDB: TIME 58582.9 LOAD: AVG 1.5401 MAX 1.57994 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25904 LDB: TIME 58582.9 LOAD: AVG 1.5401 MAX 1.57994 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25904 LDB: ============== END OF LOAD BALANCING =============== 58582.9 SMD 2516400 -24.8846 -1.7407 -19.8707 0 -0 5.8869 PRESSURE: 2516400 -11957.9 156.392 226.505 156.392 -12113.6 189.598 209.025 189.591 -13130.8 GPRESSURE: 2516400 254.796 52.7319 154.561 175.224 171.572 305.179 320.517 217.168 -1182.72 PRESSAVG: 2516400 661.111 33.3864 -16.2408 33.3864 378.445 57.1793 -32.408 53.2541 -991.229 GPRESSAVG: 2516400 675.788 31.6794 -19.0307 47.5366 380.838 65.0178 -32.777 58.8574 -995.199 ENERGY: 2516400 6416.4407 12350.9593 5012.6638 232.4745 -113397.0230 927.5515 0.4799 0.0000 35337.0775 -53119.3756 309.6015 -88456.4532 -52937.2525 309.8847 -12400.7371 -252.1163 455548.5116 16.1093 20.4761 SMD 2516500 -24.7836 -2.19755 -19.5111 0 0 -19.1676 PRESSURE: 2516500 -11624.8 -104.603 -108.846 -104.603 -11833.3 54.7766 -131.222 47.9581 -12812.8 GPRESSURE: 2516500 940.778 -188.533 39.6934 -71.6222 750.409 116.81 63.0083 160.367 -590.267 PRESSAVG: 2516500 673.388 138.078 81.5728 138.078 322.487 97.7874 65.7524 91.7324 -974.164 GPRESSAVG: 2516500 668.691 138.851 84.5539 138.846 318.411 101.724 64.7129 92.0875 -967.032 ENERGY: 2516500 6322.3719 12311.6926 5063.6254 252.0196 -113487.0656 1332.6460 1.2049 0.0000 35186.0473 -53017.4577 308.2783 -88203.5051 -52833.6159 309.2065 -12090.2896 366.9734 455413.4212 7.2369 6.6904 SMD 2516600 -24.8473 -2.31991 -19.5754 0 0 -14.7745 PRESSURE: 2516600 -12261.7 -62.5881 72.9587 -62.5881 -12276.5 -194.342 50.9054 -194.889 -13474.7 GPRESSURE: 2516600 32.8916 -104.716 -41.8433 -147.06 242.097 -42.3251 2.58771 -180.258 -1473.55 PRESSAVG: 2516600 617.81 130.144 -14.3286 130.144 253.548 -25.9168 -37.5798 -28.7877 -828.399 GPRESSAVG: 2516600 610.731 122.996 -12.42 123.882 256.921 -26.288 -36.5917 -24.1095 -838.124 ENERGY: 2516600 6450.6026 12425.1766 5028.6894 242.2497 -113602.7781 1096.9816 1.4399 0.0000 35325.8266 -53031.8117 309.5029 -88357.6383 -52837.9669 309.2614 -12670.9679 -399.5193 456017.1324 14.3196 9.8424 SMD 2516700 -25.3432 -1.97967 -19.9738 0 -0 12.8427 PRESSURE: 2516700 -11961.9 64.6781 6.43301 64.6781 -12500.5 -361.528 -22.2047 -348.959 -12993.8 GPRESSURE: 2516700 292.374 -31.901 31.0062 52.4013 -23.5217 -241.302 -130.713 7.62997 -1109.85 PRESSAVG: 2516700 509.249 181.353 43.769 181.353 329.596 45.4937 18.1915 51.3686 -977.464 GPRESSAVG: 2516700 512.064 184.51 38.1333 179.934 331.282 39.6203 28.9102 57.3924 -978.113 ENERGY: 2516700 6490.3130 12348.6397 5002.0459 219.9714 -113525.1023 1101.0535 1.8750 0.0000 35302.5650 -53058.6388 309.2991 -88361.2039 -52878.2416 310.1928 -12485.3962 -280.3315 455410.9557 -46.2065 -44.9223 SMD 2516800 -25.7505 -1.53718 -19.5166 0 0 -18.9949 PRESSURE: 2516800 -11164.9 443.906 155.45 443.906 -11575.8 204.465 133.884 210.622 -12487.1 GPRESSURE: 2516800 1102.47 383.367 -15.1876 353.055 768.006 206.508 43.7312 151.547 -499.537 PRESSAVG: 2516800 617.224 135.192 15.1002 135.192 319.576 -0.916002 -11.5858 4.84322 -905.948 GPRESSAVG: 2516800 616.713 135.454 28.0205 135.243 317.861 -1.31248 -21.496 -6.1097 -899.413 ENERGY: 2516800 6399.1391 12300.2197 5066.8099 263.5682 -113543.8648 1247.1907 1.1660 0.0000 35191.5575 -53074.2137 308.3265 -88265.7712 -52888.8650 309.7835 -11742.6022 456.9784 454840.6707 10.2839 11.7203 SMD 2516900 -26.163 -1.8457 -19.4171 0 0 -25.9812 PRESSURE: 2516900 -12306.2 94.3981 -93.861 94.3981 -12321.7 15.4749 -103.035 13.0545 -13364.8 GPRESSURE: 2516900 177.213 236.339 281.649 200.955 105.447 -17.9899 140.188 31.0625 -1218.82 PRESSAVG: 2516900 519.042 153.615 114.855 153.615 353.863 -36.2396 100.93 -34.8781 -932.272 GPRESSAVG: 2516900 531.502 151.559 111.24 162.564 344.91 -43.9067 104.23 -28.94 -933.378 ENERGY: 2516900 6519.9610 12262.4242 4985.2265 258.2263 -113467.1770 1045.1039 0.9215 0.0000 35275.2233 -53120.0902 309.0596 -88395.3135 -52939.3161 309.6169 -12664.2073 -312.0546 455821.2025 -19.7888 -18.9888 SMD 2517000 -26.1543 -2.0849 -19.3336 0 0 -31.8509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2517000 -12496.4 390.411 -170.789 390.411 -12292.7 304.931 -196.519 298.939 -13520.9 GPRESSURE: 2517000 -41.1643 320.698 28.9831 281.431 163.328 216.138 -79.3031 111.615 -1425.85 PRESSAVG: 2517000 530.888 39.9156 6.44305 39.9156 458.138 32.252 -10.9393 27.831 -933.371 GPRESSAVG: 2517000 532.829 43.8666 11.1936 31.7086 464.974 33.0228 -10.6164 32.8949 -931.336 TIMING: 2517000 CPU: 58554.9, 0.0233799/step Wall: 58554.9, 0.0233799/step, 22.62 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2517000 6560.4217 12285.8514 5064.8984 253.5420 -113422.7386 1005.0335 1.5696 0.0000 35256.1201 -52995.3019 308.8922 -88251.4220 -52812.2028 309.5219 -12769.9840 -434.5606 455859.2610 18.5516 22.1553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2517000 WRITING COORDINATES TO DCD FILE AT STEP 2517000 WRITING COORDINATES TO RESTART FILE AT STEP 2517000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2517000 FINISHED WRITING RESTART VELOCITIES SMD 2517100 -26.1258 -1.85741 -19.196 0 0 -41.481 PRESSURE: 2517100 -11773.3 -66.81 -55.7 -66.81 -11673.3 240.161 -86.1068 231.163 -12785.4 GPRESSURE: 2517100 633.152 82.0245 108.594 -120.8 545.212 285.157 -118.411 -12.699 -880.46 PRESSAVG: 2517100 581.303 108.813 57.7882 108.813 324.647 -15.5583 26.5603 -23.0568 -1006.97 GPRESSAVG: 2517100 572.273 115.742 46.0692 99.547 320.446 -15.3414 24.2289 -24.7834 -1010.88 ENERGY: 2517100 6363.5591 12424.0411 5032.5583 246.5439 -113395.7204 1078.2970 1.9642 0.0000 35240.4951 -53008.2618 308.7553 -88248.7569 -52823.3946 309.7521 -12077.3121 99.3009 456276.3467 -33.6720 -39.3857 SMD 2517200 -26.7307 -1.44959 -19.2031 0 0 -41.0523 PRESSURE: 2517200 -11851.7 331.457 -15.8807 331.457 -11311.2 52.2368 -34.5475 43.087 -13111.9 GPRESSURE: 2517200 742.857 118.742 19.0655 305.248 636.005 135.286 129.398 112.399 -1038.2 PRESSAVG: 2517200 612.911 110.821 51.9558 110.821 539.244 75.8817 30.6558 68.0991 -1112.5 GPRESSAVG: 2517200 610.632 105.836 45.1775 115.85 537.833 89.5319 32.8297 62.9822 -1105.31 ENERGY: 2517200 6425.1393 12401.1147 5007.8446 253.7168 -113941.5461 1447.9139 1.5072 0.0000 35433.9983 -52970.3113 310.4507 -88404.3097 -52781.5387 309.8396 -12091.5926 113.5525 456020.6178 13.2196 14.3868 SMD 2517300 -27.1158 -1.30259 -18.9562 0 0 -58.2784 PRESSURE: 2517300 -12612.6 152.906 -273.918 152.906 -11451.1 71.5606 -281.296 62.245 -13067 GPRESSURE: 2517300 -61.4504 154.37 -146.44 -15.9374 332.18 1.9668 -166.563 25.786 -899.557 PRESSAVG: 2517300 562.328 57.8341 -31.2182 57.8341 583.055 44.1101 -37.7152 35.5899 -1189.4 GPRESSAVG: 2517300 561.615 57.9183 -17.5716 66.6883 579.464 38.8709 -35.1584 39.341 -1188.33 ENERGY: 2517300 6505.0539 12417.0093 5063.4249 239.7830 -113711.4397 1238.0454 0.8429 0.0000 35239.2789 -53008.0013 308.7446 -88247.2802 -52822.7971 309.6837 -12376.9110 -209.6092 457203.5483 -14.6712 -15.7504 SMD 2517400 -26.8549 -1.31987 -19.5571 0 0 -16.5956 PRESSURE: 2517400 -11749.9 -29.144 344.206 -29.144 -11429.5 -78.3434 307.505 -71.5316 -13356.8 GPRESSURE: 2517400 609.677 -80.3164 316.552 -114.126 631.869 -2.76865 93.0367 -11.1949 -880.679 PRESSAVG: 2517400 468.567 20.6873 98.295 20.6873 521.356 43.4968 67.2897 46.1885 -970.306 GPRESSAVG: 2517400 471.642 12.2266 93.0408 11.5137 525.057 42.7601 65.6903 47.9682 -968.425 ENERGY: 2517400 6433.0420 12425.2814 5001.9676 242.1249 -113683.3229 1287.4277 1.8078 0.0000 35305.3760 -52986.2956 309.3237 -88291.6715 -52800.5792 309.4042 -12178.7293 120.2889 456206.6708 6.5390 9.4247 SMD 2517500 -26.5032 -1.60453 -19.9298 0 -0 9.22892 PRESSURE: 2517500 -12361.4 -52.8842 197.477 -52.8842 -11831.6 -223.75 178.024 -214.159 -13457.5 GPRESSURE: 2517500 -177.943 -93.649 36.2953 -15.4329 50.4145 -87.2102 102.62 -128.856 -1324.76 PRESSAVG: 2517500 591.779 -8.93254 -36.0683 -8.93254 513.002 89.8672 -67.5917 97.4795 -1025.97 GPRESSAVG: 2517500 585.362 -5.71758 -28.8219 -12.7207 514.357 94.1061 -67.839 73.6774 -1024.73 ENERGY: 2517500 6396.1356 12422.1599 5056.9088 250.1874 -113440.5317 1051.6324 1.0967 0.0000 35269.8073 -52992.6036 309.0121 -88262.4109 -52807.5587 309.8354 -12550.1837 -484.0969 457565.3053 26.2717 24.9957 SMD 2517600 -26.8954 -1.78991 -20.2988 0 -0 34.7981 PRESSURE: 2517600 -11649.2 2.78972 416.472 2.78972 -11289.4 -98.6445 383.872 -85.5924 -12891.2 GPRESSURE: 2517600 616.535 -149.03 375.216 49.7207 827.974 21.3436 273.371 111.573 -800.697 PRESSAVG: 2517600 479.508 0.626418 166.467 0.626418 482.128 92.87 141.95 102.704 -1025.64 GPRESSAVG: 2517600 485.206 7.32742 168.023 3.98907 487.788 87.5915 136.317 126.131 -1031.7 ENERGY: 2517600 6369.4111 12391.7504 5049.8620 261.5333 -113536.8584 1341.6417 1.6983 0.0000 35163.1011 -52957.8605 308.0772 -88120.9616 -52773.9363 309.7517 -11943.2540 214.6039 456110.0867 -21.3333 -19.5686 SMD 2517700 -26.9774 -1.61885 -20.0103 0 -0 14.6816 PRESSURE: 2517700 -10992.5 11.6732 -265.718 11.6732 -11246 308.568 -297.636 322.173 -13099.9 GPRESSURE: 2517700 1071.94 153.95 -108.763 135.388 1037.26 68.9044 -76.5291 190.124 -707.495 PRESSAVG: 2517700 637.289 -75.2445 21.0665 -75.2445 556.659 76.7172 -8.51553 90.4757 -1061.46 GPRESSAVG: 2517700 635.339 -64.4039 16.3754 -78.0877 556.878 79.413 -11.9963 81.9254 -1065.68 ENERGY: 2517700 6351.9881 12368.6976 5067.3353 253.5867 -113399.2026 1273.3638 1.8000 0.0000 35175.1183 -52907.3127 308.1825 -88082.4311 -52718.9269 310.0691 -11779.4876 467.2344 455727.9685 44.1621 42.1801 SMD 2517800 -27.2383 -1.5693 -19.8829 0 -0 5.75653 PRESSURE: 2517800 -11550.9 -225.313 58.8488 -225.313 -11828.9 -197.735 34.904 -201.272 -13546 GPRESSURE: 2517800 232.431 -50.1611 84.8534 -38.1856 91.9201 -310.497 251.095 -174.703 -1423.32 PRESSAVG: 2517800 599.209 -22.6974 49.0709 -22.6974 378.042 103.388 28.2193 102.825 -1031.22 GPRESSAVG: 2517800 598.994 -39.8807 45.9467 -2.67788 380.836 94.5396 27.2929 100.655 -1032.54 ENERGY: 2517800 6475.9376 12243.9279 5011.8885 261.4268 -113564.6695 1225.4424 2.7429 0.0000 35348.9988 -52994.3047 309.7059 -88343.3035 -52802.9756 310.0342 -12308.6139 -366.3238 454960.4505 -17.9904 -17.5701 SMD 2517900 -26.5801 -1.87596 -19.8694 0 -0 4.75147 PRESSURE: 2517900 -11177.4 -451.999 134.165 -451.999 -11291.6 -32.5317 99.9006 -19.2648 -12610 GPRESSURE: 2517900 1170.41 -280.723 110.558 -164.577 967.572 -90.8523 68.4169 130.238 -759.79 PRESSAVG: 2517900 674.857 -71.7753 166.771 -71.7753 383.458 30.726 129.855 41.6456 -1073.65 GPRESSAVG: 2517900 683.713 -66.7306 170.924 -74.9328 381.791 33.7367 127.587 50.3396 -1070.96 ENERGY: 2517900 6410.6706 12334.0681 5083.3962 257.3573 -113661.1378 1329.5882 2.1858 0.0000 35232.7932 -53011.0784 308.6878 -88243.8715 -52821.9280 309.9106 -11692.9988 459.3970 455124.0110 -5.1119 -1.8193 SMD 2518000 -26.8109 -1.96528 -19.6804 0 0 -8.45201 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2518000 -11739.2 -111.457 -2.1522 -111.457 -12322.3 -230.236 -22.7538 -231.09 -13117.7 GPRESSURE: 2518000 687.398 25.2531 -80.8165 126.375 462.469 -255.036 73.7815 -118.057 -798.492 PRESSAVG: 2518000 615.178 -5.42847 143.837 -5.42847 588.22 1.51605 117.629 7.41538 -1154.54 GPRESSAVG: 2518000 616.562 -4.13448 141.967 -7.17443 595.26 3.97782 126.728 17.0216 -1149.37 TIMING: 2518000 CPU: 58578.2, 0.0232436/step Wall: 58578.2, 0.0232436/step, 22.4817 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2518000 6481.3358 12262.1935 5014.4578 252.1807 -113608.6642 1355.0610 0.8470 0.0000 35256.1288 -52986.4597 308.8923 -88242.5885 -52804.6858 309.2772 -12393.0425 117.1250 455120.4105 16.2866 20.8175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2518000 WRITING COORDINATES TO DCD FILE AT STEP 2518000 WRITING COORDINATES TO RESTART FILE AT STEP 2518000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2518000 FINISHED WRITING RESTART VELOCITIES SMD 2518100 -26.7279 -1.93701 -19.5749 0 0 -15.8515 PRESSURE: 2518100 -11242.9 -224.169 154.605 -224.169 -12770.8 85.9165 135.358 84.0276 -13509.7 GPRESSURE: 2518100 820.981 -101.063 110.57 -155.786 20.5718 21.9472 50.3868 -71.6835 -1267.43 PRESSAVG: 2518100 705.683 63.2787 120.275 63.2787 401.105 -12.4287 96.8862 -12.6548 -1204.76 GPRESSAVG: 2518100 696.611 58.478 130.635 47.4515 388.844 -12.8799 97.7697 -27.9275 -1204.91 ENERGY: 2518100 6542.3092 12311.6278 5044.1993 218.8493 -113630.8524 1324.9264 0.7527 0.0000 35181.0509 -53007.1368 308.2345 -88188.1877 -52819.0463 309.5348 -12507.8159 -141.9603 454165.0153 -32.6574 -39.8173 SMD 2518200 -26.413 -1.63767 -20.266 0 -0 32.0968 PRESSURE: 2518200 -11089.8 134.029 -82.3855 134.029 -11949.7 -5.08515 -95.7823 -5.7697 -12950.2 GPRESSURE: 2518200 1071.83 131.151 -0.214365 355.536 478.251 15.4151 34.7102 -121.307 -727.896 PRESSAVG: 2518200 825.195 50.4985 140.559 50.4985 470.97 88.4848 127.436 85.2967 -1191.12 GPRESSAVG: 2518200 823.368 40.4164 130.832 69.1252 465.413 83.9625 135.955 87.1085 -1189.78 ENERGY: 2518200 6524.3219 12362.7758 5010.9220 237.4803 -113622.0353 1203.4360 0.2856 0.0000 35210.9244 -53071.8894 308.4962 -88282.8137 -52885.5139 310.5294 -11996.5662 274.0621 454845.7240 35.0156 32.9998 SMD 2518300 -26.0733 -1.43223 -20.0929 0 -0 20.0048 PRESSURE: 2518300 -11423.3 -1.07624 19.4081 -1.07624 -12494.5 17.1295 8.91987 17.196 -12758.4 GPRESSURE: 2518300 728.31 198.263 152.795 131.571 395.943 89.3371 109.561 3.21589 -675.159 PRESSAVG: 2518300 715.617 43.1744 13.9514 43.1744 420.319 43.2479 6.39468 45.0862 -1231.92 GPRESSAVG: 2518300 720.305 48.127 11.7325 45.1997 422.588 50.7832 -11.2173 39.8418 -1236.31 ENERGY: 2518300 6415.5444 12294.2160 5005.2774 235.7180 -113992.2517 1394.0939 0.7807 0.0000 35484.4331 -53162.1882 310.8925 -88646.6213 -52972.4955 309.3149 -12225.3900 149.6979 454929.4511 -31.9951 -31.1401 SMD 2518400 -26.0081 -1.39705 -19.9946 0 -0 13.105 PRESSURE: 2518400 -11206.5 -225.716 -21.0237 -225.716 -11589.4 188.683 -40.4776 200.497 -13355.1 GPRESSURE: 2518400 1272.57 -63.8401 77.3555 15.3829 415.994 300.182 77.575 169.515 -1037.7 PRESSAVG: 2518400 876.905 11.5031 177.738 11.5031 456.55 50.5893 163.334 58.8132 -1303.14 GPRESSAVG: 2518400 875.154 13.6874 175.139 10.3906 451.676 55.4633 175.347 63.2566 -1304.97 ENERGY: 2518400 6443.0229 12326.5187 5048.9431 242.9346 -113356.6984 1263.0839 1.1990 0.0000 35048.4913 -52982.5051 307.0731 -88030.9964 -52797.4409 309.9866 -12050.3055 216.9548 455381.5673 10.1035 7.2861 SMD 2518500 -26.5145 -1.53839 -19.9601 0 -0 10.6388 PRESSURE: 2518500 -11842 457.767 -7.69481 457.767 -11835.5 139.099 -17.633 149.143 -13407.4 GPRESSURE: 2518500 550.948 424.956 176.84 314.756 117.371 38.4063 -127.723 123.177 -1246.64 PRESSAVG: 2518500 707.916 63.1308 57.2528 63.1308 396.51 129.052 41.6979 138.477 -1146.27 GPRESSAVG: 2518500 705.522 70.3871 56.734 51.0301 395.831 116.417 38.8643 139.44 -1146.13 ENERGY: 2518500 6560.2591 12415.0416 5060.6051 242.3075 -113591.4767 1220.6425 1.1159 0.0000 35160.7564 -52930.7486 308.0567 -88091.5050 -52752.5107 309.2678 -12361.6434 -192.7729 455520.7598 -13.9468 -14.9267 SMD 2518600 -27.3196 -1.80437 -19.5331 0 0 -19.1018 PRESSURE: 2518600 -10897.1 82.6611 466.844 82.6611 -11284.2 35.7315 462.51 35.5943 -13625.6 GPRESSURE: 2518600 1223.34 106.486 132.057 189.193 836.752 71.2235 191.634 66.5838 -1025.2 PRESSAVG: 2518600 788.792 85.1657 176.657 85.1657 501.756 -62.7056 170.166 -56.2028 -1227.87 GPRESSAVG: 2518600 786.556 76.1792 171.166 89.6029 506.01 -62.795 172.957 -52.7427 -1215.78 ENERGY: 2518600 6384.5504 12403.3367 4995.7008 256.7990 -113555.7057 1328.4231 0.4739 0.0000 35219.6633 -52966.7585 308.5728 -88186.4218 -52781.3907 309.5945 -11935.6241 344.9631 454547.6739 20.8926 25.5965 SMD 2518700 -27.2871 -2.35021 -19.7883 0 0 -1.4372 PRESSURE: 2518700 -11413 256.977 814.439 256.977 -11576.3 130.578 808.242 133.814 -14165.4 GPRESSURE: 2518700 791.337 199.783 464.906 97.5487 540.845 72.2233 440.653 71.3529 -1615.45 PRESSAVG: 2518700 830.851 50.2569 152.832 50.2569 551.663 119.442 156.103 116.232 -1425.89 GPRESSAVG: 2518700 829.957 67.9721 169.691 50.1482 553.955 120.011 143.887 104.425 -1432.07 ENERGY: 2518700 6418.0502 12333.8032 4986.1330 238.7457 -113613.8010 1240.0093 0.1355 0.0000 35441.9957 -52954.9285 310.5207 -88396.9242 -52770.7641 310.1084 -12384.8836 -94.4235 454932.5001 -14.4591 -16.0521 SMD 2518800 -27.0238 -2.27694 -20.1177 0 -0 21.379 PRESSURE: 2518800 -11922.7 121.57 136.369 121.57 -11198.2 -7.45919 143.364 -8.50483 -13984 GPRESSURE: 2518800 524.454 124.711 -35.8551 -26.3629 848.441 -69.364 -129.456 63.4053 -1289.83 PRESSAVG: 2518800 781.08 112.448 223.882 112.448 651.917 85.0508 224.13 85.7194 -1327.26 GPRESSAVG: 2518800 786.894 103.376 213.944 110.643 639.649 83.3888 235.153 88.9661 -1320.36 ENERGY: 2518800 6382.6332 12344.6572 5026.6175 250.6618 -113246.2540 1068.2957 0.2587 0.0000 35232.3205 -52940.8093 308.6837 -88173.1298 -52751.3316 309.6800 -12368.3008 27.6869 455506.8054 35.2456 35.3940 SMD 2518900 -26.7075 -2.0414 -20.1075 0 -0 20.6014 PRESSURE: 2518900 -11046.3 54.7278 395.254 54.7278 -11399.2 342.72 396.656 344.948 -13685.6 GPRESSURE: 2518900 1277.27 16.5937 232.479 18.2538 1078.42 129.706 309.605 8.4296 -1047.9 PRESSAVG: 2518900 723.048 -2.97527 240.601 -2.97527 640.447 73.9675 242.019 74.8729 -1382.94 GPRESSAVG: 2518900 708.804 -5.91729 240.084 1.19808 652.245 88.467 241.239 78.3994 -1381.15 ENERGY: 2518900 6476.9127 12309.9850 4958.5262 230.5557 -113786.5824 1438.4534 0.3399 0.0000 35403.2849 -52968.5246 310.1816 -88371.8095 -52779.7082 309.9003 -12043.6998 435.9288 454373.0737 -6.4831 -6.7004 SMD 2519000 -27.1673 -1.52651 -19.8849 0 -0 5.06397 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2519000 -11207 -32.7113 292.464 -32.7113 -11628.2 377.206 298.027 372.513 -13663 GPRESSURE: 2519000 1076.34 198.67 161.972 104.4 736.133 244.168 161.696 148.517 -1209.28 PRESSAVG: 2519000 728.677 126.561 187.326 126.561 616.177 61.5307 184.989 62.3893 -1326.17 GPRESSAVG: 2519000 733.309 119.938 193.079 122.613 608.571 47.5955 191.288 67.4589 -1333.82 TIMING: 2519000 CPU: 58601.4, 0.0232114/step Wall: 58601.4, 0.0232114/step, 22.4441 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2519000 6384.5378 12229.2819 5020.3271 245.3878 -113605.4580 1343.5065 0.3443 0.0000 35349.8307 -53032.2418 309.7132 -88382.0726 -52844.3375 309.8700 -12166.0503 201.0634 455282.6331 6.2290 2.6865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2519000 WRITING COORDINATES TO DCD FILE AT STEP 2519000 WRITING COORDINATES TO RESTART FILE AT STEP 2519000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2519000 FINISHED WRITING RESTART VELOCITIES SMD 2519100 -26.8936 -1.43316 -19.7655 0 0 -3.29915 PRESSURE: 2519100 -11542.8 -63.2039 181.686 -63.2039 -11854.3 226.841 173.181 234.05 -13653.9 GPRESSURE: 2519100 689.292 -208.812 151.364 -33.736 391.298 257.929 150.325 203.81 -1419.02 PRESSAVG: 2519100 775.014 -5.85843 127.832 -5.85843 698.609 181.728 131.11 178.838 -1493.19 GPRESSAVG: 2519100 776.976 5.82444 116.596 -6.86837 704.805 186.102 132.984 175.047 -1497.41 ENERGY: 2519100 6437.1337 12214.4757 5012.4543 248.9719 -113503.8557 1191.5528 0.6277 0.0000 35411.5917 -52987.0478 310.2543 -88398.6396 -52798.9612 310.0867 -12350.3669 -112.8111 455830.4829 -6.5212 -5.2103 SMD 2519200 -26.4038 -0.967414 -20.0275 0 -0 14.837 PRESSURE: 2519200 -10996.4 -29.8493 -5.99204 -29.8493 -11765 -133.074 -5.34564 -130.437 -12713.4 GPRESSURE: 2519200 880.791 -214.726 73.1042 -48.2964 298.98 -39.3474 15.887 -185.254 -718.147 PRESSAVG: 2519200 777.647 8.02765 91.3443 8.02765 496.474 169.301 93.8529 173.659 -1233.89 GPRESSAVG: 2519200 771.319 -3.79599 103.042 19.1674 492.221 167.388 82.2741 169.429 -1233.15 ENERGY: 2519200 6349.6219 12330.1830 4997.4722 237.0859 -113599.3262 1342.4655 1.3047 0.0000 35394.1363 -52947.0566 310.1014 -88341.1929 -52757.5821 310.3264 -11824.9302 153.8747 454914.6126 13.4089 10.1311 SMD 2519300 -26.3455 -0.918472 -19.9135 0 -0 6.8427 PRESSURE: 2519300 -10727.2 -18.6309 141.513 -18.6309 -11175 -38.9484 151.48 -36.3224 -13140.6 GPRESSURE: 2519300 950.368 60.1088 122.743 28.194 797.047 -137.422 273.213 123.609 -1067.01 PRESSAVG: 2519300 790.886 13.4722 133.667 13.4722 467.339 149.304 139.513 153.239 -1371.91 GPRESSAVG: 2519300 795.675 18.9313 126.228 4.97522 477.948 152.863 146.789 158.668 -1374.88 ENERGY: 2519300 6407.1026 12302.6857 4961.4281 240.4473 -113356.6889 1135.5372 0.8311 0.0000 35210.3727 -53098.2841 308.4914 -88308.6568 -52909.5894 308.9387 -11680.9122 226.8026 455770.5458 -37.8936 -33.7526 SMD 2519400 -26.6767 -1.25997 -19.8558 0 -0 2.76672 PRESSURE: 2519400 -10626.9 -258.174 -57.017 -258.174 -11747.9 -39.5942 -56.4563 -40.0961 -13214.7 GPRESSURE: 2519400 1152.21 -22.9749 95.0088 51.5525 562.287 -53.1676 93.0642 -102.65 -950.673 PRESSAVG: 2519400 819.441 -24.5956 194.68 -24.5956 375.788 120.201 199.016 122.415 -1212.81 GPRESSAVG: 2519400 819.972 -23.0585 195.725 -23.5316 377.218 111.84 197.466 121.121 -1203.83 ENERGY: 2519400 6390.4817 12301.8958 4964.8054 242.4915 -113438.3083 1265.3686 1.4488 0.0000 35212.7258 -53059.0906 308.5120 -88271.8164 -52873.4859 309.0628 -11863.1691 254.6096 455744.0629 -5.8615 -2.2139 SMD 2519500 -26.903 -1.31825 -20.2671 0 -0 31.2709 PRESSURE: 2519500 -11704.3 -123.5 5.0029 -123.5 -12390.4 181.006 12.4632 184.564 -13408.5 GPRESSURE: 2519500 378.745 122.96 94.9691 221.816 118.718 207.511 129.391 17.8234 -1224.9 PRESSAVG: 2519500 892.133 75.1562 150.59 75.1562 403.65 -26.657 157.731 -22.3703 -1330.64 GPRESSAVG: 2519500 893.162 79.0842 154.689 68.7441 399.463 -24.3083 160.773 -10.0095 -1329.03 ENERGY: 2519500 6333.5513 12319.9314 4973.4531 244.9081 -113470.6220 1134.8487 1.1785 0.0000 35171.9070 -53290.8439 308.1544 -88462.7509 -53099.6364 309.1320 -12501.0843 -242.4778 455633.3796 -11.6203 -12.1366 SMD 2519600 -27.099 -1.79927 -20.0284 0 -0 14.6166 PRESSURE: 2519600 -11525.7 224.734 123.897 224.734 -11801.5 277.209 127.751 270.592 -13767.4 GPRESSURE: 2519600 659.284 -96.5804 138.693 37.9733 453.067 191.872 117.024 155.718 -1322.82 PRESSAVG: 2519600 845.708 44.8743 147.872 44.8743 523.16 132.198 151.163 129.523 -1247.83 GPRESSAVG: 2519600 847.636 38.7921 147.532 40.8679 519.069 132.072 146.839 123.843 -1254.27 ENERGY: 2519600 6386.9872 12320.3490 4997.4771 241.8399 -113419.4546 1137.8530 1.8931 0.0000 35206.0685 -53126.9868 308.4537 -88333.0553 -52939.2286 309.0671 -12364.8622 -70.1563 455463.5614 40.3456 37.4782 SMD 2519700 -27.147 -1.79546 -20.0593 0 -0 16.6955 PRESSURE: 2519700 -11173.4 -30.5143 -9.03515 -30.5143 -11715.3 22.4518 -1.00585 19.2964 -13680.5 GPRESSURE: 2519700 1020.7 19.0351 47.4768 -5.92708 693.026 -3.60227 76.2302 94.0765 -1178.6 PRESSAVG: 2519700 773.002 70.3207 144.889 70.3207 361.472 43.4144 161.588 31.0315 -1241.78 GPRESSAVG: 2519700 776.08 61.2366 146.731 79.7071 367.618 51.6227 161.668 27.6007 -1241.8 ENERGY: 2519700 6483.3872 12354.9235 4973.7233 256.0129 -113689.7948 1310.4903 0.6533 0.0000 35114.9095 -53195.6948 307.6550 -88310.6043 -53012.3925 309.5289 -12189.7138 178.3722 454788.8641 -35.7699 -32.7017 SMD 2519800 -26.956 -1.77404 -20.0503 0 -0 16.0045 PRESSURE: 2519800 -11400.3 224.837 93.0561 224.837 -11487.5 -95.6964 101.056 -106.57 -13561.3 GPRESSURE: 2519800 799.487 255.596 60.7149 137.386 531.441 10.4906 76.1794 -53.6009 -1162.9 PRESSAVG: 2519800 679.635 132.884 168.831 132.884 543.284 20.3203 177.488 11.5602 -1256.85 GPRESSAVG: 2519800 674.72 147.517 161.565 138.978 534.541 23.991 171.946 1.85723 -1260.25 ENERGY: 2519800 6405.6309 12283.5078 4930.6383 239.6231 -113563.5657 1282.6653 1.5399 0.0000 35263.3394 -53156.6210 308.9554 -88419.9604 -52972.2945 308.9239 -12149.6830 56.0106 455004.3169 -11.3116 -16.9949 SMD 2519900 -27.2736 -1.82755 -19.8645 0 -0 3.02243 PRESSURE: 2519900 -11704.5 219.267 -34.3184 219.267 -11793.9 24.5643 -18.6607 4.17411 -13291.8 GPRESSURE: 2519900 629.243 163.542 -32.1657 -92.6315 254.362 108.246 165.182 70.9887 -1158.5 PRESSAVG: 2519900 599.706 130.785 81.0684 130.785 563.675 -33.787 95.2793 -47.8957 -1257.28 GPRESSAVG: 2519900 598.681 128.613 82.753 128.529 573.645 -37.1303 105.711 -39.1858 -1262.24 ENERGY: 2519900 6417.1195 12298.5456 5018.0887 240.7218 -113666.3823 1275.1825 2.1325 0.0000 35276.6427 -53137.9490 309.0720 -88414.5917 -52950.9540 309.2103 -12263.3822 -91.6323 455274.9224 -31.2991 -29.9726 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2520000 -27.1303 -1.69233 -20.0314 0 -0 14.5466 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2520000 -11647.8 101.368 595.086 101.368 -11312.4 -72.5616 601.108 -82.5422 -13440.3 GPRESSURE: 2520000 524.679 -4.57363 380.363 75.9323 648.518 -108.655 381.122 247.039 -1372.25 PRESSAVG: 2520000 677.268 92.33 169.825 92.33 559.261 17.2207 188.491 -3.93657 -1293.91 GPRESSAVG: 2520000 677.819 94.0205 170.797 94.6064 560.943 10.5967 180.741 -5.4404 -1278.9 TIMING: 2520000 CPU: 58624.7, 0.0232957/step Wall: 58624.7, 0.0232957/step, 22.5191 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520000 6418.8902 12288.4008 4935.3604 246.3212 -113727.8978 1351.7376 1.3742 0.0000 35273.3380 -53212.4754 309.0430 -88485.8133 -53026.7155 309.2398 -12133.4907 -66.3506 455269.1945 -19.1276 -13.3796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2520000 WRITING COORDINATES TO DCD FILE AT STEP 2520000 WRITING COORDINATES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART VELOCITIES SMD 2520100 -26.5235 -1.18049 -20.1749 0 -0 24.4501 PRESSURE: 2520100 -10997.9 277.921 -123.971 277.921 -11497.8 -55.2439 -116.534 -66.4218 -12627.7 GPRESSURE: 2520100 1178.35 141.327 -54.5857 112.049 826.573 229.784 -68.2931 144.323 -594.2 PRESSAVG: 2520100 700.339 106.649 150.139 106.649 548.521 115.99 160.358 106.139 -1228.59 GPRESSAVG: 2520100 707.009 97.2222 151.569 103.741 542.227 109.605 164.664 116.967 -1229.32 ENERGY: 2520100 6370.8664 12305.8031 4970.0736 245.2753 -113492.9998 1183.1711 0.8315 0.0000 35166.5562 -53250.4225 308.1075 -88416.9787 -53061.6286 308.4522 -11707.8014 470.2408 454850.5602 6.7566 6.6376 SMD 2520200 -26.1871 -1.13121 -19.9862 0 -0 11.2672 PRESSURE: 2520200 -11004.3 356.194 280.818 356.194 -11906.4 9.70138 282.765 -8.82221 -13031.2 GPRESSURE: 2520200 1078.93 -40.5236 241.485 4.30532 524.339 205.973 292.99 42.0046 -956.28 PRESSAVG: 2520200 664.738 110.498 48.362 110.498 470.032 1.83463 51.1476 -10.4009 -1083.12 GPRESSAVG: 2520200 660.563 117.047 42.4971 102.011 476.588 12.9987 54.4013 -6.32404 -1091.39 ENERGY: 2520200 6303.0471 12403.0851 5030.0187 235.4328 -113642.1711 1204.9475 0.9840 0.0000 35175.4569 -53289.1990 308.1855 -88464.6559 -53098.0822 307.7751 -11980.6329 215.6626 454693.7035 17.2170 15.2544 LDB: ============= START OF LOAD BALANCING ============== 58673.7 LDB: ============== END OF LOAD BALANCING =============== 58673.7 SMD 2520300 -25.9887 -1.03761 -19.7152 0 0 -7.63034 PRESSURE: 2520300 -11606 -128.042 349.074 -128.042 -11931.9 56.1224 347.491 37.0095 -12916.2 GPRESSURE: 2520300 573.014 -56.6423 141.79 155.548 491.794 57.9472 139.369 -26.6635 -984.921 PRESSAVG: 2520300 648.401 52.7858 195.291 52.7858 458.102 -18.5208 199.108 -38.3576 -1139.14 GPRESSAVG: 2520300 651.657 62.946 197.162 64.2826 456.223 -17.5871 207.702 -49.5735 -1136.28 ENERGY: 2520300 6423.2483 12304.6094 5020.8169 246.5958 -113550.9653 1152.7074 1.6406 0.0000 35179.8332 -53221.5138 308.2238 -88401.3469 -53044.0712 307.9007 -12151.3785 26.6290 454388.4195 -10.8792 -9.4676 LDB: ============= START OF LOAD BALANCING ============== 58676.1 LDB: TIME 58676.1 LOAD: AVG 1.55161 MAX 1.6058 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26851 LDB: TIME 58676.1 LOAD: AVG 1.55161 MAX 1.6058 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26851 LDB: ============== END OF LOAD BALANCING =============== 58676.1 SMD 2520400 -26.1496 -1.05449 -19.3761 0 0 -31.2577 PRESSURE: 2520400 -11336.5 -317.251 486.781 -317.251 -11755.4 150.976 481.449 126.525 -13323.9 GPRESSURE: 2520400 922.304 -165.254 225.504 -7.82546 519.676 210.493 282.762 119.419 -1049.34 PRESSAVG: 2520400 552.001 64.5173 198.771 64.5173 524.93 56.6961 193.252 32.2477 -1034.51 GPRESSAVG: 2520400 553.168 56.2784 206.343 74.3349 516.31 47.2348 180.002 26.9961 -1030.96 ENERGY: 2520400 6402.7837 12231.1828 5044.5471 244.6051 -113387.2388 1056.6139 1.6330 0.0000 35194.5544 -53211.3188 308.3528 -88405.8732 -53030.4011 308.8392 -12138.5980 130.8796 455211.4721 14.1392 12.8397 SMD 2520500 -26.0287 -1.50938 -19.6407 0 0 -12.9449 PRESSURE: 2520500 -12552.7 -62.936 252.399 -62.936 -12163.1 143.067 245.167 127.071 -13308.3 GPRESSURE: 2520500 -7.67618 -35.9778 213.477 -15.6542 242.466 222.5 260.394 15.3531 -1422.42 PRESSAVG: 2520500 603.722 23.4545 148.778 23.4545 432.345 111.49 141.928 92.2776 -1074.8 GPRESSAVG: 2520500 602.519 24.15 146.876 10.9532 436.948 107.837 145.308 100.282 -1075.14 ENERGY: 2520500 6400.9568 12240.4196 5040.3381 236.9266 -113742.9740 1258.8882 0.6331 0.0000 35382.8326 -53181.9790 310.0024 -88564.8116 -52994.1268 309.0454 -12674.6897 -395.8767 455487.1979 -12.9108 -11.8913 SMD 2520600 -26.2792 -1.48748 -19.5793 0 0 -17.276 PRESSURE: 2520600 -10937.4 262.717 -181.246 262.717 -11502.9 9.64782 -173.576 -3.77185 -12778.7 GPRESSURE: 2520600 1343.31 45.9007 10.3702 212.299 750.16 1.73243 106.762 19.8539 -606.332 PRESSAVG: 2520600 561.509 38.5877 162.6 38.5877 503.564 122.107 163.066 109.52 -1001.85 GPRESSAVG: 2520600 561.85 31.9477 170.25 32.2448 500.575 133.161 165.147 105.433 -1002.47 ENERGY: 2520600 6389.7268 12300.3025 5016.8710 242.6002 -113749.7836 1522.5629 0.5623 0.0000 35197.3603 -53079.7975 308.3774 -88277.1579 -52897.7340 309.0750 -11739.6687 495.7129 455148.1998 21.0747 19.9861 SMD 2520700 -26.4582 -1.63037 -19.8305 0 -0 0.105647 PRESSURE: 2520700 -12145 393.192 204.822 393.192 -11851.7 177.444 207.442 162.876 -13763.8 GPRESSURE: 2520700 200.417 189.463 200.94 231.61 652.034 205.003 227.248 170.181 -1684.77 PRESSAVG: 2520700 649.297 90.9146 126.682 90.9146 412.719 114.044 136.693 96.9784 -1121.21 GPRESSAVG: 2520700 658.092 95.0242 117.948 99.0517 414.664 102.432 132.603 109.704 -1130.17 ENERGY: 2520700 6367.0889 12374.0324 5063.1738 253.3980 -113575.4132 1320.9770 0.7707 0.0000 35162.4471 -53033.5253 308.0715 -88195.9724 -52853.7082 309.3865 -12586.8206 -277.4382 455185.5257 -19.7325 -19.1383 SMD 2520800 -26.8585 -1.69771 -19.8652 0 -0 2.44573 PRESSURE: 2520800 -11485.3 138.581 294.859 138.581 -11536.3 -13.1045 289.187 -32.3915 -13120.8 GPRESSURE: 2520800 712.042 -76.3229 42.825 128.211 755.101 7.10684 -9.88412 212.011 -1047.79 PRESSAVG: 2520800 759.159 68.149 45.4403 68.149 433.245 148.511 39.8785 131.852 -1193.13 GPRESSAVG: 2520800 748.952 66.3198 44.8989 66.1887 443.104 155.547 35.0068 122.5 -1187.04 ENERGY: 2520800 6468.1944 12301.7642 5098.9286 257.3410 -113636.9958 1273.1950 1.0425 0.0000 35210.0407 -53026.4896 308.4885 -88236.5302 -52841.5890 309.2343 -12047.4329 139.7829 454495.8488 -0.2432 1.6721 SMD 2520900 -27.2437 -1.80703 -20.0568 0 -0 15.6857 PRESSURE: 2520900 -11253.9 165.531 -52.4869 165.531 -11276.4 214.625 -45.3345 200.036 -13210.9 GPRESSURE: 2520900 1193.66 68.7729 -80.8415 52.7758 1066.76 120.613 -284.343 176.145 -1015.01 PRESSAVG: 2520900 639.788 95.6411 82.3551 95.6411 587.7 321.041 83.5992 305.492 -1152.78 GPRESSAVG: 2520900 636.736 93.9485 88.7956 97.8831 591.231 315.318 89.5903 301.275 -1150.56 ENERGY: 2520900 6409.5348 12287.1112 5074.3211 252.2887 -113680.5597 1374.1124 1.2859 0.0000 35159.6652 -53122.2404 308.0471 -88281.9056 -52942.5385 309.5097 -11913.7186 415.1371 453966.4673 24.9015 25.8041 SMD 2521000 -27.42 -1.93582 -20.2294 0 -0 27.609 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2521000 -12317.2 338.33 -7.60413 338.33 -12498.5 99.0398 5.14855 80.9583 -13950.4 GPRESSURE: 2521000 169.774 421.263 -88.907 348.948 166.656 112.371 -70.1009 110.889 -1762.7 PRESSAVG: 2521000 590.803 95.5178 22.546 95.5178 533.515 19.3346 30.9248 1.63288 -1156.79 GPRESSAVG: 2521000 600.76 109.119 19.4164 91.2072 520.622 23.0932 31.2116 4.77751 -1157.52 TIMING: 2521000 CPU: 58648, 0.0233578/step Wall: 58648, 0.0233578/step, 22.5727 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2521000 6411.5324 12241.0064 4987.5971 268.5596 -113301.5048 1013.8166 1.7729 0.0000 35174.8712 -53202.3486 308.1803 -88377.2198 -53014.9072 309.1120 -12922.0236 -475.4220 456243.6751 -10.8253 -12.0445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2521000 WRITING COORDINATES TO DCD FILE AT STEP 2521000 WRITING COORDINATES TO RESTART FILE AT STEP 2521000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2521000 FINISHED WRITING RESTART VELOCITIES SMD 2521100 -27.2103 -1.84128 -20.0292 0 -0 13.6303 PRESSURE: 2521100 -11530.1 -74.1869 171.322 -74.1869 -11677.3 173.914 180.218 149.58 -13401.4 GPRESSURE: 2521100 718.207 -36.098 72.0178 -22.9853 1048.26 193.949 52.3457 263.749 -1016.82 PRESSAVG: 2521100 698.301 46.0904 97.5767 46.0904 581.037 106.126 104.56 85.7822 -1161.83 GPRESSAVG: 2521100 689.875 31.5487 86.6473 39.4119 576.624 99.7795 106.994 89.5756 -1159.57 ENERGY: 2521100 6276.7537 12224.8320 5032.6815 251.9171 -113773.9942 1465.6923 1.6064 0.0000 35293.9937 -53226.5177 309.2240 -88520.5113 -53028.8814 308.0451 -12202.9369 249.8814 455133.5489 39.1700 35.6427 SMD 2521200 -27.1787 -2.34305 -19.7232 0 0 -7.70055 PRESSURE: 2521200 -11977 166.684 -94.6049 166.684 -11844 -43.5409 -78.0274 -69.2829 -13218 GPRESSURE: 2521200 293.374 52.8005 69.8021 -43.3849 630.807 31.8496 69.235 16.1617 -1212.83 PRESSAVG: 2521200 557.535 -19.4419 213.126 -19.4419 573.802 -10.8125 225.178 -35.4068 -1181.36 GPRESSAVG: 2521200 557.392 -7.91761 227.544 -18.0713 582.537 -7.78444 225.727 -28.7844 -1192.35 ENERGY: 2521200 6449.6247 12197.8282 5025.8284 249.6213 -113397.7582 1253.4869 1.5445 0.0000 34972.9999 -53246.8243 306.4117 -88219.8242 -53064.6441 308.7590 -12346.3257 -96.2167 455941.3936 -16.6758 -17.4747 SMD 2521300 -27.4721 -1.79872 -19.8145 0 0 -1.42359 PRESSURE: 2521300 -11679.5 70.0538 468.107 70.0538 -11894.4 -57.0298 483.28 -76.2899 -13797.5 GPRESSURE: 2521300 559.941 -27.8842 308.906 -47.5158 533.222 -225.539 456.181 -133.195 -1411.35 PRESSAVG: 2521300 543.793 2.58813 41.7152 2.58813 531.456 136.045 58.4803 113.588 -1094.06 GPRESSAVG: 2521300 545.71 1.0193 31.8841 11.9894 529.841 141.58 63.23 101.862 -1082.92 ENERGY: 2521300 6442.6500 12283.3650 5006.9691 255.2357 -113683.0192 1319.2906 0.3777 0.0000 35175.3623 -53199.7687 308.1846 -88375.1311 -53019.9854 308.5390 -12457.0972 -106.0618 456805.9413 -6.2693 -2.4570 SMD 2521400 -27.0132 -1.91751 -19.7182 0 0 -8.18728 PRESSURE: 2521400 -12478.1 106.837 -20.4976 106.837 -11496.7 131.946 -19.307 124.293 -13820.1 GPRESSURE: 2521400 130.189 167 104.451 58.8294 364.344 -74.1362 9.06215 55.7445 -1846.23 PRESSAVG: 2521400 595.185 -7.30358 23.473 -7.30358 589.104 79.7547 21.4676 70.641 -1157.83 GPRESSAVG: 2521400 605.263 -13.0024 29.8677 -6.65988 579.885 75.7603 13.6186 66.1656 -1156.67 ENERGY: 2521400 6396.5571 12344.3939 5080.8009 226.9275 -113598.2564 1168.2186 0.5135 0.0000 35196.7280 -53184.1169 308.3718 -88380.8449 -53000.9296 309.1080 -12598.3029 -450.5672 456508.5477 8.8184 9.4937 SMD 2521500 -26.8921 -1.55613 -20.0667 0 -0 15.9621 PRESSURE: 2521500 -11447.2 -59.9904 313.285 -59.9904 -11276.9 -177.042 324.472 -187.928 -12688 GPRESSURE: 2521500 1049.35 -98.9682 286.225 123.843 1135.61 -97.8482 255.133 -44.038 -908.071 PRESSAVG: 2521500 614.94 -75.5095 42.9271 -75.5095 536.679 4.41309 54.4477 -4.27265 -1160.53 GPRESSAVG: 2521500 608.532 -59.9316 50.1166 -77.1711 534.472 13.8977 56.4718 6.09114 -1167.98 ENERGY: 2521500 6333.5456 12222.4054 5032.3025 254.7433 -113523.6024 1396.2687 0.6191 0.0000 35033.6494 -53250.0686 306.9430 -88283.7180 -53070.3340 308.6516 -11804.0389 425.6320 456010.8830 -2.9706 -8.3268 SMD 2521600 -26.8753 -1.0704 -19.6871 0 0 -10.4835 PRESSURE: 2521600 -11707.6 -257.192 138.948 -257.192 -11861.6 50.0094 149.039 34.0803 -12815.7 GPRESSURE: 2521600 738.207 -45.9241 125.983 -76.0016 610.107 -65.4543 175.487 -94.9502 -910.461 PRESSAVG: 2521600 678.666 -33.7403 77.7253 -33.7403 417.488 55.3797 87.5821 41.5281 -1080.09 GPRESSAVG: 2521600 675.104 -46.4208 66.9139 -36.1441 423.748 48.3748 85.1614 38.3186 -1073.63 ENERGY: 2521600 6358.5770 12340.4518 5034.4387 238.2856 -113409.6905 1149.0917 0.9325 0.0000 35118.0325 -53169.8806 307.6824 -88287.9131 -52983.1115 308.7651 -12128.3126 145.9512 456628.3882 5.3544 8.4066 SMD 2521700 -26.8598 -1.3159 -19.8409 0 -0 0.131834 PRESSURE: 2521700 -11535.2 -239.164 63.9005 -239.164 -11151.9 -67.9507 60.839 -76.2096 -12906.5 GPRESSURE: 2521700 1082.83 -12.0402 249.458 -67.7359 825.149 -200.036 -34.8612 -41.8527 -874.478 PRESSAVG: 2521700 697.099 -28.2193 185.105 -28.2193 505.042 22.8359 192.633 10.2516 -1253.12 GPRESSAVG: 2521700 699.019 -34.1416 182.775 -25.9054 507.256 27.9319 192.494 4.18004 -1252.41 ENERGY: 2521700 6371.2005 12196.3060 4999.3413 243.0926 -113976.2552 1661.1120 0.3176 0.0000 35345.7999 -53159.0852 309.6779 -88504.8851 -52978.5125 308.8110 -11864.5209 344.5012 454832.3012 -16.9927 -15.3784 SMD 2521800 -26.6185 -1.40137 -19.8818 0 -0 2.90168 PRESSURE: 2521800 -11883.5 -88.2826 -39.1783 -88.2826 -11953 180.207 -38.0073 182.113 -12753.9 GPRESSURE: 2521800 531.672 -23.9816 -4.67342 -34.7627 221.862 85.2066 -19.2409 49.8476 -866.188 PRESSAVG: 2521800 733.646 8.01777 25.9716 8.01777 444.927 40.6085 25.2321 39.7121 -1171.64 GPRESSAVG: 2521800 738.554 6.2007 21.9186 6.74127 430.145 40.0559 35.8516 39.9136 -1176.62 ENERGY: 2521800 6379.8771 12316.5641 5028.5886 258.1564 -113277.6860 992.0129 0.2310 0.0000 35200.9498 -53101.3061 308.4088 -88302.2559 -52922.9329 309.8474 -12196.8024 -37.5515 455959.6465 2.3108 -2.6394 SMD 2521900 -26.9083 -1.40046 -19.2437 0 0 -41.5015 PRESSURE: 2521900 -11607.7 18.6679 -76.8799 18.6679 -11885 54.9109 -73.4533 54.042 -13306 GPRESSURE: 2521900 703.068 33.6264 37.6355 22.9746 632.058 -66.0981 95.2544 38.8414 -1108.99 PRESSAVG: 2521900 693.064 99.027 51.0432 99.027 336.805 56.7931 50.466 53.6595 -984.678 GPRESSAVG: 2521900 686.487 107.289 69.2335 92.8048 351.56 41.5053 50.1929 54.9324 -980.987 ENERGY: 2521900 6337.7011 12346.0332 5041.5468 251.4173 -113545.1041 1060.2394 0.4052 0.0000 35363.9383 -53143.8227 309.8368 -88507.7611 -52960.2694 310.1285 -12266.2069 75.3799 455254.3811 15.0637 19.0200 SMD 2522000 -27.3045 -1.49246 -19.1714 0 0 -46.5929 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2522000 -11245.8 -261.817 -91.5655 -261.817 -12134.1 297.577 -103.694 294.384 -12935.2 GPRESSURE: 2522000 652.312 -274.459 113.494 -248.472 234.589 120.36 14.931 146.572 -947.188 PRESSAVG: 2522000 772.008 23.8226 55.7585 23.8226 348.164 49.422 81.0647 32.0657 -1159.39 GPRESSAVG: 2522000 774.255 29.1471 51.0714 29.2804 351.993 65.43 69.9596 27.4969 -1160.79 TIMING: 2522000 CPU: 58671.3, 0.0232504/step Wall: 58671.3, 0.0232504/step, 22.4625 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2522000 6373.3806 12270.8946 5068.7947 254.2480 -113396.6176 1191.2231 1.0870 0.0000 35097.9496 -53139.0401 307.5064 -88236.9897 -52957.4320 309.3120 -12105.0508 -20.0957 454895.2680 -13.0727 -11.5156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2522000 WRITING COORDINATES TO DCD FILE AT STEP 2522000 WRITING COORDINATES TO RESTART FILE AT STEP 2522000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2522000 FINISHED WRITING RESTART VELOCITIES SMD 2522100 -26.6875 -1.93056 -19.6641 0 0 -12.4306 PRESSURE: 2522100 -12196.8 1.6704 -4.51577 1.6704 -12079 193.496 -10.9384 205.175 -13339.1 GPRESSURE: 2522100 256.823 -0.0363715 92.1768 77.6986 194.917 -69.4133 109.865 56.0436 -1242.14 PRESSAVG: 2522100 705.361 14.5393 83.4189 14.5393 462.649 94.8561 69.2067 98.8357 -1176.59 GPRESSAVG: 2522100 710.608 1.17377 74.9528 9.60769 462.513 87.7231 69.8395 98.9345 -1172.57 ENERGY: 2522100 6322.7888 12295.8094 4970.4996 249.9280 -113379.5621 997.6440 1.5131 0.0000 35341.2493 -53200.1299 309.6380 -88541.3791 -53010.3366 309.1251 -12538.2938 -263.4676 455421.3684 -2.8595 0.1836 SMD 2522200 -26.0985 -1.56539 -19.1411 0 0 -48.8389 PRESSURE: 2522200 -11504.5 -151.109 -170.468 -151.109 -11673.9 81.0024 -168.638 88.8584 -12978.9 GPRESSURE: 2522200 898.653 -100.455 -272.986 -107.515 441.543 -79.5956 -27.4108 -67.1098 -723.656 PRESSAVG: 2522200 697.652 69.1521 61.8277 69.1521 395.358 1.12203 57.5646 6.89835 -1008.89 GPRESSAVG: 2522200 693.972 81.8927 69.1125 69.739 391.851 2.15118 55.9741 19.0811 -1011.42 ENERGY: 2522200 6465.5705 12165.4819 5024.6413 265.5160 -113429.5058 1163.9441 1.9743 0.0000 35106.8479 -53235.5296 307.5844 -88342.3775 -53047.6619 308.4394 -12052.4471 205.5134 454729.5937 28.0407 24.8025 SMD 2522300 -25.9586 -1.25575 -18.9551 0 0 -61.8267 PRESSURE: 2522300 -11124.5 -10.8723 28.6815 -10.8723 -12043.3 138.181 38.4191 136.778 -13230.8 GPRESSURE: 2522300 1024.46 -66.3081 -86.7421 -144.418 397.255 169.123 117.857 -22.5428 -1046.94 PRESSAVG: 2522300 647.167 54.4195 -72.2909 54.4195 525.749 57.7196 -59.0467 62.1715 -1157.75 GPRESSAVG: 2522300 647.746 51.9949 -78.9319 57.4188 525.06 56.9927 -62.2641 56.5188 -1156.77 ENERGY: 2522300 6401.0517 12270.1524 5012.1221 251.4360 -113540.6725 1242.6067 1.6497 0.0000 35169.8972 -53191.7567 308.1368 -88361.6539 -53008.2108 308.5711 -12132.8611 124.9245 454952.9228 5.0568 5.3465 SMD 2522400 -26.1975 -1.47971 -18.5346 0 0 -91.1174 PRESSURE: 2522400 -11607.6 320.405 77.3315 320.405 -11826.7 149.347 72.9829 142.567 -13431.5 GPRESSURE: 2522400 539.455 -55.1297 13.8281 151.297 660.036 382.419 73.8535 150.418 -1270.62 PRESSAVG: 2522400 716.7 -0.267763 6.32118 -0.267763 413.921 130.74 4.66119 128.574 -1193.05 GPRESSAVG: 2522400 706.887 -10.6782 4.65778 -0.987096 427.266 138.063 20.5993 113.831 -1193.9 ENERGY: 2522400 6352.0862 12363.9930 5029.5450 243.2163 -113062.1182 940.7797 1.0933 0.0000 34851.9999 -53279.4047 305.3515 -88131.4047 -53090.3063 308.8609 -12288.6214 -23.7115 456011.3941 -20.8084 -19.9165 SMD 2522500 -26.0571 -1.25533 -19.2114 0 0 -44.1584 PRESSURE: 2522500 -11498.6 -34.1123 17.862 -34.1123 -12211.6 97.5596 4.81586 91.8069 -13510.1 GPRESSURE: 2522500 871.673 60.9116 -69.9422 -60.7541 215.281 314.33 -34.0562 105.816 -1422.09 PRESSAVG: 2522500 745.768 -62.8773 49.2369 -62.8773 379.508 73.276 42.967 62.9685 -1149.31 GPRESSAVG: 2522500 753.247 -53.5899 52.1975 -62.449 370.275 67.247 28.301 83.3115 -1158.55 ENERGY: 2522500 6414.1612 12216.9172 4998.9383 260.5234 -113272.5538 964.1608 1.7169 0.0000 35182.3125 -53233.8235 308.2455 -88416.1359 -53047.5954 308.0595 -12406.7666 -111.7132 454874.7697 -8.0098 -11.6756 SMD 2522600 -26.2797 -1.17154 -19.8753 0 -0 1.90004 PRESSURE: 2522600 -11651.6 -3.36046 -358.825 -3.36046 -11916.3 365.66 -363.443 361.203 -13501.4 GPRESSURE: 2522600 331.837 1.69777 -147.393 -63.0094 271.216 477.18 -145.117 376.478 -1316.16 PRESSAVG: 2522600 819.329 -52.4189 -37.3217 -52.4189 422.024 180.865 -46.1774 177.182 -1193.65 GPRESSAVG: 2522600 812.359 -63.245 -21.4578 -47.7458 417.065 183.044 -40.5837 170.796 -1186.14 ENERGY: 2522600 6315.2073 12171.4697 5007.1408 251.6152 -113132.2949 929.9325 1.0546 0.0000 35280.2805 -53175.5943 309.1039 -88455.8748 -52989.6746 308.3663 -12356.4283 -237.7019 455066.1683 15.8997 14.4287 SMD 2522700 -26.4645 -1.54021 -19.5873 0 0 -18.1798 PRESSURE: 2522700 -11103.3 -335.862 -103.832 -335.862 -11766 -129.773 -101.059 -129.617 -13036.7 GPRESSURE: 2522700 1067.01 -252.883 -120.692 -170.586 630.145 -90.3084 201.793 129.725 -792.699 PRESSAVG: 2522700 748.96 -45.8955 38.2216 -45.8955 416.365 31.489 39.7365 30.2529 -1156.92 GPRESSAVG: 2522700 752.449 -29.9079 17.3982 -53.0812 423.571 32.4784 47.4383 28.661 -1149.17 ENERGY: 2522700 6368.0273 12198.4326 4978.5462 256.6093 -113439.9497 1162.7361 0.2537 0.0000 35257.4839 -53217.8605 308.9041 -88475.3445 -53030.7134 308.1172 -11968.6830 301.4839 454514.0267 2.8027 8.9507 SMD 2522800 -26.4753 -1.8658 -19.3982 0 0 -31.3882 PRESSURE: 2522800 -11459.7 0.713936 -221.477 0.713936 -11988.7 491.367 -208.297 493.923 -13118.5 GPRESSURE: 2522800 686.739 5.88045 -106.365 81.5891 431.637 270.939 -5.71733 453.851 -1022.52 PRESSAVG: 2522800 720.091 -39.2769 -127.871 -39.2769 425.399 120.95 -118.466 121.732 -1173.11 GPRESSAVG: 2522800 728.302 -46.8697 -123.426 -39.7155 422.403 118.084 -122.686 124.588 -1182.37 ENERGY: 2522800 6428.9161 12223.7185 5000.6052 243.7623 -113664.5657 1215.7253 0.2643 0.0000 35336.3210 -53215.2529 309.5949 -88551.5739 -53030.3467 308.8269 -12188.9713 31.9531 454484.7431 -9.2066 -10.5553 SMD 2522900 -26.2321 -1.86453 -19.7322 0 0 -8.25193 PRESSURE: 2522900 -11079.2 -136.019 -238.312 -136.019 -11942.8 391.966 -234.696 390.719 -13131.6 GPRESSURE: 2522900 931.574 -2.85254 12.1782 -94.2794 469.511 304.824 -225.74 62.7468 -861.703 PRESSAVG: 2522900 747.445 -12.5365 -126.027 -12.5365 432.8 147.755 -118.088 148.533 -1116.88 GPRESSAVG: 2522900 740.179 -17.6728 -123.78 -6.4399 433.155 154.953 -114.411 138.346 -1115.45 ENERGY: 2522900 6324.6852 12248.9625 4988.4908 262.6188 -113362.5577 1210.0583 0.4048 0.0000 35150.5197 -53176.8177 307.9670 -88327.3373 -52988.2311 308.8731 -12051.2001 179.7938 454858.2655 21.1230 19.2937 SMD 2523000 -25.9031 -1.5402 -19.7393 0 0 -7.8314 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2523000 -10994.3 -142.858 -579.796 -142.858 -12191.4 -62.4126 -579.868 -68.3439 -13474.3 GPRESSURE: 2523000 956.144 -13.9611 -335.863 -83.8003 322.154 176.174 -185.588 23.9988 -1062.56 PRESSAVG: 2523000 756.926 -48.3771 -101.644 -48.3771 441.226 38.0449 -102.265 36.2981 -1277.25 GPRESSAVG: 2523000 765.403 -41.571 -96.923 -56.8274 444.385 35.9971 -100.491 33.5472 -1276.09 TIMING: 2523000 CPU: 58694.6, 0.0233088/step Wall: 58694.6, 0.0233088/step, 22.5124 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2523000 6358.8051 12347.1002 5071.6483 248.1760 -113466.6899 1125.5924 0.2834 0.0000 35072.1241 -53242.9605 307.2801 -88315.0846 -53059.7713 308.5958 -12219.9774 71.9134 454303.8499 -26.3646 -22.1002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2523000 WRITING COORDINATES TO DCD FILE AT STEP 2523000 WRITING COORDINATES TO RESTART FILE AT STEP 2523000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2523000 FINISHED WRITING RESTART VELOCITIES SMD 2523100 -26.0711 -1.6725 -19.5727 0 0 -19.4767 PRESSURE: 2523100 -11705.8 -231.444 -81.5155 -231.444 -11731.8 -71.8783 -71.114 -83.0022 -13423.7 GPRESSURE: 2523100 813.545 81.8734 122.451 -341.364 607.821 47.9315 140.42 -166.349 -1108.32 PRESSAVG: 2523100 781.452 20.0079 -45.9545 20.0079 380.968 43.3833 -45.1583 36.2905 -1116.18 GPRESSAVG: 2523100 770.762 13.6315 -58.06 29.5632 374.023 41.2665 -50.0305 41.3118 -1112.3 ENERGY: 2523100 6276.4760 12246.9120 5053.1172 252.3635 -113655.8868 1208.4792 1.0466 0.0000 35334.7707 -53282.7215 309.5813 -88617.4923 -53098.9392 309.4503 -12287.0828 104.3492 454156.5667 15.4150 10.8286 SMD 2523200 -26.4272 -1.83721 -19.8338 0 0 -1.40264 PRESSURE: 2523200 -11839.3 -195.763 -241.127 -195.763 -11805.1 -328.373 -235.834 -343.529 -13419.3 GPRESSURE: 2523200 472.215 -190.343 64.3569 -3.5765 505.786 9.27564 -80.7022 -236.303 -1166.97 PRESSAVG: 2523200 674.994 -44.3448 -109.657 -44.3448 409.51 93.2509 -104.311 81.0138 -1108.94 GPRESSAVG: 2523200 680.331 -32.4462 -104.717 -64.616 407.208 96.875 -97.035 82.8549 -1109.57 ENERGY: 2523200 6350.1436 12209.7112 4992.0180 246.3883 -113239.4994 1050.7439 0.6676 0.0000 35094.9131 -53294.9135 307.4798 -88389.8266 -53106.8872 308.6142 -12354.5648 -62.9905 455434.2898 -8.1469 -7.3434 SMD 2523300 -26.8 -2.48328 -19.9038 0 -0 3.39236 PRESSURE: 2523300 -12048.9 -156.829 -302.962 -156.829 -11881.7 -100.001 -301.659 -104.314 -13832.2 GPRESSURE: 2523300 599.003 -164.264 -249.68 -18.4752 483.363 53.0433 -192.136 -86.8556 -1652.78 PRESSAVG: 2523300 626.681 -31.8346 -79.6509 -31.8346 440.014 57.1178 -74.2841 50.268 -1062.37 GPRESSAVG: 2523300 623.204 -37.3327 -75.1661 -19.8438 442.064 49.3157 -84.4841 55.5793 -1065.46 ENERGY: 2523300 6300.7783 12268.2850 5007.8019 243.3936 -113313.0311 1076.4490 0.3480 0.0000 35177.3877 -53238.5876 308.2024 -88415.9753 -53048.2250 308.2855 -12587.6363 -190.1377 456303.2399 1.4419 -0.0631 SMD 2523400 -27.2606 -2.473 -20.1255 0 -0 18.7263 PRESSURE: 2523400 -11594.8 -393.36 -249.643 -393.36 -11690.9 368.876 -239.74 361.66 -13835 GPRESSURE: 2523400 833.998 -277.356 -225.364 -175.679 552.255 258.506 -207.289 373.921 -1557.5 PRESSAVG: 2523400 648.793 -126.159 3.22185 -126.159 439.735 124.047 10.7248 119.022 -1157.15 GPRESSAVG: 2523400 644.947 -129.371 6.08424 -125.82 439.107 122.994 19.6719 111.124 -1160.41 ENERGY: 2523400 6356.7509 12261.6202 5001.8770 246.2739 -113381.9519 1180.3735 0.8551 0.0000 35191.4149 -53142.7865 308.3253 -88334.2013 -52957.0079 308.1473 -12373.5665 -57.0821 456228.3096 -22.8747 -25.4525 SMD 2523500 -27.4947 -1.94007 -20.346 0 -0 33.9762 PRESSURE: 2523500 -11654.8 -334.767 -152.838 -334.767 -11645.4 59.0828 -140.349 56.731 -13368.3 GPRESSURE: 2523500 339.113 -23.3725 -301.144 -213.576 519.408 -43.3755 -217.628 -149.777 -1044.05 PRESSAVG: 2523500 658.645 -109.429 -14.4981 -109.429 501.657 147.188 -7.29097 141.739 -1095.05 GPRESSAVG: 2523500 659.441 -99.5054 -23.4593 -99.1347 501.374 150.935 -13.1209 146.976 -1087.86 ENERGY: 2523500 6302.0840 12226.2672 5011.2389 235.1105 -113500.5266 1098.9260 0.4820 0.0000 35368.3899 -53258.0281 309.8758 -88626.4180 -53068.1493 309.5762 -12222.8517 -61.8434 456112.5789 21.7498 24.3186 SMD 2523600 -27.0019 -1.49759 -19.8825 0 -0 1.70554 PRESSURE: 2523600 -11505.1 -208.542 382.147 -208.542 -11568 395.018 391.973 402.075 -12662.6 GPRESSURE: 2523600 315.967 -96.0402 407.128 59.0549 448.62 121.61 181.987 205.739 -504.572 PRESSAVG: 2523600 653.32 -139.322 -11.0295 -139.322 328.165 189.964 3.91532 188.509 -995.835 GPRESSAVG: 2523600 655.76 -143.645 2.07851 -148.046 327.637 181.805 2.90485 182.434 -1005.01 ENERGY: 2523600 6309.2362 12198.0296 5089.4123 251.1930 -113478.0296 1183.6930 0.4347 0.0000 35242.3452 -53203.6855 308.7715 -88446.0307 -53016.9473 308.6749 -11911.9206 86.6718 455569.2962 -4.7832 -7.2044 SMD 2523700 -26.6141 -1.3441 -19.4728 0 0 -26.8343 PRESSURE: 2523700 -11448 -471.021 -34.7569 -471.021 -11584.2 -398.547 -32.3494 -395.602 -13223.1 GPRESSURE: 2523700 681.945 -206.915 -9.22958 -273.396 436.99 -117.195 -84.7562 -156.912 -920.881 PRESSAVG: 2523700 633.829 -59.372 70.5629 -59.372 446.896 83.7476 76.6849 89.5806 -1070.89 GPRESSAVG: 2523700 639.203 -63.6707 58.9402 -55.8964 449.589 88.7455 75.6198 92.6009 -1068.27 ENERGY: 2523700 6314.2557 12251.0670 5081.9806 246.1601 -113244.2508 1023.8640 0.6815 0.0000 35012.3998 -53313.8421 306.7569 -88326.2418 -53128.6823 308.2102 -12085.1239 66.0180 455083.1408 3.2773 6.8393 SMD 2523800 -26.7013 -0.890821 -19.3988 0 0 -32.0422 PRESSURE: 2523800 -11501.5 -314.484 -221.668 -314.484 -11448.1 104.182 -233.391 105.602 -12907.2 GPRESSURE: 2523800 756.894 -234.039 -59.8317 -265.706 474.673 235.143 -278.841 79.8053 -664.975 PRESSAVG: 2523800 732.613 -110.74 65.2818 -110.74 314.802 94.6582 59.9314 99.853 -1125.34 GPRESSAVG: 2523800 731.066 -105.689 73.1144 -112.448 314.237 109.546 59.4385 98.885 -1117.67 ENERGY: 2523800 6389.8414 12160.3044 5077.6547 247.1475 -113321.2548 1095.0262 0.4098 0.0000 34980.9517 -53369.9192 306.4813 -88350.8709 -53190.3196 307.5098 -11952.2517 188.8639 454205.8596 -25.9764 -24.1209 SMD 2523900 -26.489 -0.588436 -18.8011 0 0 -73.6416 PRESSURE: 2523900 -11667.4 -336.372 -111.897 -336.372 -11496 -56.0734 -124.118 -64.0918 -12925.2 GPRESSURE: 2523900 773.292 -181.368 -124.696 -256.769 559.452 -134.129 -133.145 -202.448 -1045.73 PRESSAVG: 2523900 633.1 -154.693 88.4945 -154.693 372.498 124.713 83.2972 113.991 -1012.55 GPRESSAVG: 2523900 631.185 -156.74 85.6301 -150.633 365.735 107.641 75.5119 120.81 -1009.45 ENERGY: 2523900 6304.5260 12185.8004 5068.8514 246.7456 -113438.1899 1180.4716 0.8244 0.0000 35070.9614 -53380.0092 307.2700 -88450.9705 -53194.4585 307.4108 -12029.5430 95.6715 454829.8514 -2.3186 -4.1758 SMD 2524000 -26.5481 -1.30835 -18.6077 0 0 -87.1463 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2524000 -11476.1 -128.22 111.193 -128.22 -11591.9 166.793 101.411 150.818 -12780.7 GPRESSURE: 2524000 943.606 -193.024 256.724 -291.554 718.767 -25.1543 10.9845 -1.82602 -637.989 PRESSAVG: 2524000 657.806 -69.4444 47.2799 -69.4444 425.615 109.745 34.9806 98.0309 -1093.86 GPRESSAVG: 2524000 662.925 -70.4165 39.3869 -70.2675 424.24 109.292 58.1963 92.1059 -1093.41 TIMING: 2524000 CPU: 58717.8, 0.0232379/step Wall: 58717.8, 0.0232379/step, 22.4375 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2524000 6363.5984 12190.0501 5095.0696 255.1071 -113139.6116 1024.2392 0.7375 0.0000 34891.4649 -53319.3447 305.6973 -88210.8097 -53140.3557 308.0345 -11949.5819 341.4611 454523.0595 -3.4808 -2.0832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2524000 WRITING COORDINATES TO DCD FILE AT STEP 2524000 WRITING COORDINATES TO RESTART FILE AT STEP 2524000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2524000 FINISHED WRITING RESTART VELOCITIES SMD 2524100 -26.7766 -1.39596 -19.0417 0 0 -57.0615 PRESSURE: 2524100 -12015.6 137.22 224.891 137.22 -12049.2 1.18659 232.112 -16.7162 -13371.7 GPRESSURE: 2524100 249.385 58.4945 143.625 -22.9089 375.584 148.489 310.399 133.081 -1126.61 PRESSAVG: 2524100 668.351 -23.5025 33.5485 -23.5025 404.321 79.888 30.0637 64.2279 -1057.41 GPRESSAVG: 2524100 659.945 -25.0788 36.8515 -24.2327 412.839 87.5671 23.4984 65.969 -1069.06 ENERGY: 2524100 6346.9652 12199.2408 5094.8871 249.7657 -113209.3301 1020.4806 0.9619 0.0000 35009.7181 -53287.3107 306.7334 -88297.0288 -53106.3248 308.6370 -12478.8399 -167.2140 454822.8739 5.0863 1.2412 SMD 2524200 -26.4172 -1.25194 -19.4285 0 0 -30.2546 PRESSURE: 2524200 -11757 -99.947 -220.129 -99.947 -12290.4 160.215 -206.886 142.547 -13094 GPRESSURE: 2524200 337.763 -204.53 -148.586 -21.2281 246.142 242.595 -35.4279 281.721 -1149.55 PRESSAVG: 2524200 625.989 -26.689 14.4442 -26.689 424.871 49.464 26.0921 35.0134 -1035.49 GPRESSAVG: 2524200 629.987 -25.1597 20.8378 -29.2942 420.959 50.4723 18.6191 38.388 -1029.59 ENERGY: 2524200 6323.2179 12163.8752 5049.6293 234.3989 -113226.4892 879.0846 1.2673 0.0000 35295.7890 -53279.2271 309.2398 -88575.0161 -53098.6903 308.8639 -12380.4929 -188.5496 455252.3662 5.1239 7.1189 LDB: ============= START OF LOAD BALANCING ============== 58766.9 LDB: ============== END OF LOAD BALANCING =============== 58766.9 SMD 2524300 -26.5508 -1.25528 -19.3846 0 0 -33.3794 PRESSURE: 2524300 -10577.1 295.152 -76.993 295.152 -11793.2 -93.486 -82.4951 -119.956 -12985.1 GPRESSURE: 2524300 1178.07 279.518 63.1116 201.146 442.6 -159.284 -32.9349 61.7331 -1032.22 PRESSAVG: 2524300 679.984 -81.1495 88.6846 -81.1495 379.637 36.4779 97.6663 14.4806 -1104.43 GPRESSAVG: 2524300 678.963 -87.1377 86.5156 -79.5189 379.322 39.3271 96.9294 6.58732 -1100.26 ENERGY: 2524300 6282.5910 12224.8568 5045.0271 245.4087 -113544.8643 1189.6124 1.9262 0.0000 35145.5107 -53409.9314 307.9231 -88555.4421 -53230.6434 308.3420 -11785.1246 196.1506 455058.7353 -14.9368 -13.9921 LDB: ============= START OF LOAD BALANCING ============== 58769.2 LDB: TIME 58769.2 LOAD: AVG 1.53778 MAX 1.58876 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25727 LDB: TIME 58769.2 LOAD: AVG 1.53778 MAX 1.58876 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25727 LDB: ============== END OF LOAD BALANCING =============== 58769.2 SMD 2524400 -26.6727 -1.22252 -19.8429 0 0 -1.60393 PRESSURE: 2524400 -11316.1 -410.742 44.4394 -410.742 -12482.1 -123.133 30.8925 -143.79 -13896.3 GPRESSURE: 2524400 795.058 -476.625 180.676 -318.058 -21.2713 -65.0478 -50.5368 -39.5913 -1501.08 PRESSAVG: 2524400 784.384 -75.3839 40.564 -75.3839 337.13 82.9915 30.6693 59.5547 -1005.24 GPRESSAVG: 2524400 782.257 -67.1477 38.3698 -67.1343 342.245 83.8623 34.0007 55.5433 -1002.44 ENERGY: 2524400 6391.7535 12204.1592 5073.0634 248.1973 -113381.9581 992.8742 1.7895 0.0000 35006.8855 -53463.2356 306.7086 -88470.1210 -53276.6879 308.0915 -12564.8379 -242.4297 455394.1776 38.7589 40.6875 SMD 2524500 -26.1926 -1.55472 -19.9694 0 -0 7.11225 PRESSURE: 2524500 -11676.1 -132.023 -97.3837 -132.023 -12423.7 -242.084 -105.76 -259.611 -14053.8 GPRESSURE: 2524500 468.972 -60.4188 128.345 114.312 289.9 -81.5873 -121.113 -172.056 -1823.13 PRESSAVG: 2524500 721.972 -206.154 100.49 -206.154 392.777 -13.2971 89.1786 -31.8505 -1056.77 GPRESSAVG: 2524500 723.233 -214.159 93.7362 -217.985 390.368 -12.172 96.8872 -27.4895 -1060.65 ENERGY: 2524500 6422.2958 12281.5688 5054.6191 253.8155 -113549.4157 1134.1912 1.1160 0.0000 35021.9949 -53379.8144 306.8409 -88401.8093 -53200.4767 307.1824 -12717.8669 -354.7537 454927.0180 19.3260 17.6511 SMD 2524600 -25.561 -1.15659 -20.0164 0 -0 10.3099 PRESSURE: 2524600 -11427.8 -334.062 68.0131 -334.062 -12240.8 151.324 60.7706 129.381 -12517.3 GPRESSURE: 2524600 991.886 -142.838 -74.0078 -93.3814 286.413 85.5961 19.3389 181.138 -626.584 PRESSAVG: 2524600 631.88 -196.787 95.3324 -196.787 349.5 30.9804 87.9362 14.1004 -997.611 GPRESSAVG: 2524600 632.202 -189.235 99.6312 -198.363 348.816 24.3983 67.6423 22.5535 -1010.6 ENERGY: 2524600 6304.7183 12245.1058 5043.2021 259.3868 -113446.2741 1131.7325 1.4302 0.0000 35097.5896 -53363.1087 307.5033 -88460.6983 -53180.9950 307.6061 -12062.0076 217.2384 453519.3438 -5.4103 -9.8623 SMD 2524700 -25.5641 -1.56392 -19.4278 0 0 -30.6561 PRESSURE: 2524700 -11729.1 -322.081 183.953 -322.081 -12047 325.027 174.36 303.481 -13304.8 GPRESSURE: 2524700 909.388 -135.354 44.5848 -217.505 660.95 243.955 96.8485 90.9983 -1014.31 PRESSAVG: 2524700 678.992 -32.333 159.761 -32.333 398.442 79.4545 151.217 59.1265 -1084.66 GPRESSAVG: 2524700 678.422 -35.3147 167.207 -32.1906 391.265 98.2732 161.015 42.7172 -1080.01 ENERGY: 2524700 6438.5517 12272.0130 5016.9865 265.3149 -113690.7356 1339.4952 1.6338 0.0000 35120.5468 -53236.1938 307.7044 -88356.7406 -53054.7802 308.6245 -12360.2953 185.3413 453982.2545 -2.4099 -3.4402 SMD 2524800 -25.373 -1.86945 -19.1489 0 0 -50.1027 PRESSURE: 2524800 -11917.5 -33.8509 -46.747 -33.8509 -11997.3 271.48 -49.2924 247.013 -13683.8 GPRESSURE: 2524800 420.864 -210.858 77.6329 -99.4456 466.112 193.644 -16.8556 332.637 -1560.63 PRESSAVG: 2524800 699.254 -65.3176 73.4177 -65.3176 451.436 18.1988 67.6146 -2.17005 -1045.83 GPRESSAVG: 2524800 700.206 -67.5304 68.0331 -62.2178 454.034 -10.2821 71.7697 -2.55862 -1048.59 ENERGY: 2524800 6317.2023 12316.8929 5018.7449 249.2574 -113596.9941 1256.0238 1.7405 0.0000 35109.4062 -53327.7260 307.6068 -88437.1322 -53138.5856 308.6714 -12532.8502 -224.5527 455285.0423 34.9539 35.2168 SMD 2524900 -25.12 -1.76596 -19.3467 0 0 -36.4304 PRESSURE: 2524900 -11240.1 -19.939 -206.257 -19.939 -11886.1 69.1654 -203.601 44.2277 -13120.7 GPRESSURE: 2524900 831.62 -86.8503 6.52519 6.5166 280.041 103.309 -73.1269 64.2116 -840.164 PRESSAVG: 2524900 733.99 -158.349 27.7518 -158.349 332.672 41.9946 26.4488 12.783 -1041.39 GPRESSAVG: 2524900 739.649 -154.021 38.7058 -151.557 327.695 48.2483 30.6314 29.6547 -1044.64 ENERGY: 2524900 6286.1624 12210.6404 5058.5883 262.0563 -113432.6948 1055.2456 1.6580 0.0000 35164.8758 -53393.4679 308.0928 -88558.3437 -53206.1753 308.3534 -12082.3038 90.4989 455177.5972 8.4258 7.5665 SMD 2525000 -25.1254 -1.69069 -19.6581 0 0 -14.8608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2525000 -11714.6 -272.791 -64.0778 -272.791 -11902.9 290.29 -57.7147 272.073 -13239.6 GPRESSURE: 2525000 707.59 -155.221 97.1754 -274.872 85.4283 3.1304 153.51 191.235 -1183.92 PRESSAVG: 2525000 816.934 -96.6448 109.797 -96.6448 334.483 92.1601 112.746 72.3329 -1174.08 GPRESSAVG: 2525000 809.836 -108.958 102.82 -110.296 336.627 84.102 109.243 79.4935 -1161.84 TIMING: 2525000 CPU: 58741, 0.0232243/step Wall: 58741, 0.0232243/step, 22.4179 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2525000 6284.8045 12291.8284 5041.3749 259.2634 -113715.2729 1175.0281 1.3679 0.0000 35177.9877 -53483.6180 308.2076 -88661.6057 -53287.4057 308.5713 -12285.7048 -130.2993 455000.8184 -7.5546 -5.1262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2525000 WRITING COORDINATES TO DCD FILE AT STEP 2525000 WRITING COORDINATES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART VELOCITIES SMD 2525100 -25.5925 -1.29092 -20.2568 0 -0 26.6642 PRESSURE: 2525100 -11571 133.912 -174.068 133.912 -11625 19.2542 -168.484 0.0192174 -13116.8 GPRESSURE: 2525100 438.704 143.488 -138.711 147.456 234.751 96.575 -64.812 55.8248 -1272.27 PRESSAVG: 2525100 785.286 -110.526 85.3354 -110.526 347.371 126.669 89.5077 105.809 -1144.53 GPRESSAVG: 2525100 778.963 -113.63 81.1875 -105.195 351.71 138.689 84.2307 94.8177 -1137.95 ENERGY: 2525100 6356.7530 12197.1155 4991.3201 234.0046 -113668.9379 1286.2210 1.3393 0.0000 34992.3104 -53609.8740 306.5809 -88602.1844 -53429.7300 307.8599 -12104.2546 -199.6053 455345.3033 -3.9572 -2.4245 SMD 2525200 -25.3668 -0.786342 -19.7452 0 0 -8.9478 PRESSURE: 2525200 -11171.3 -692.971 -123.104 -692.971 -11304.5 344.791 -128.951 318.584 -12657.4 GPRESSURE: 2525200 1069.15 -303.46 138.195 -426.485 662.293 279.535 -19.6595 224.484 -670.441 PRESSAVG: 2525200 693.839 -71.3165 -8.90552 -71.3165 250.501 137.394 -6.44872 116.244 -957.399 GPRESSAVG: 2525200 695.474 -49.3873 -6.73103 -72.0056 257.297 134.621 -3.53355 103.939 -962.257 ENERGY: 2525200 6376.3953 12213.5863 5001.5027 260.0180 -113586.0412 1132.7047 1.6657 0.0000 35054.1835 -53545.9850 307.1230 -88600.1685 -53364.8794 307.3925 -11711.0549 353.6663 454950.3943 -4.3530 -3.1621 SMD 2525300 -25.7012 -1.18268 -20.0409 0 -0 11.527 PRESSURE: 2525300 -12029.6 -223.334 285.922 -223.334 -12414.5 141.46 275.731 117.449 -13499.1 GPRESSURE: 2525300 355.647 48.3516 277.434 -46.0004 -94.8093 144.259 293.703 25.7027 -1334.56 PRESSAVG: 2525300 701.51 -90.8973 129.626 -90.8973 309.165 -57.743 118.113 -84.1891 -1044.65 GPRESSAVG: 2525300 706.691 -102.541 129.302 -76.5297 302.727 -55.1314 109.734 -62.4665 -1037.85 ENERGY: 2525300 6443.8818 12060.2208 5025.8640 237.6002 -113657.3149 1306.3764 1.9643 0.0000 35136.5019 -53444.9056 307.8442 -88581.4075 -53259.7211 307.6625 -12647.7333 -357.9088 455462.0348 -11.3253 -9.4791 SMD 2525400 -26.4097 -0.899976 -19.6302 0 0 -17.0801 PRESSURE: 2525400 -11428.5 -502.911 21.8408 -502.911 -11875.6 209.154 34.6187 196.59 -13279.4 GPRESSURE: 2525400 644.366 -230.054 167.741 -144.588 -8.73502 218.699 138.539 228.653 -977.924 PRESSAVG: 2525400 771.666 -57.284 41.5902 -57.284 414.045 155.188 41.2173 137.991 -1164.22 GPRESSAVG: 2525400 769.556 -59.9533 32.5151 -69.8062 413.722 153.98 50.5236 127.492 -1162.14 ENERGY: 2525400 6372.7449 12148.7244 5053.7281 253.6495 -113376.7163 967.9736 1.3502 0.0000 35018.4645 -53560.0812 306.8100 -88578.5456 -53372.5881 307.6484 -12194.4870 -114.0978 456220.2572 7.1635 7.0456 SMD 2525500 -26.0386 -0.940265 -19.311 0 0 -39.3242 PRESSURE: 2525500 -11664.2 -343.609 -43.1426 -343.609 -12331.9 -8.95383 -38.8527 -25.0076 -14241 GPRESSURE: 2525500 715.775 -44.7573 -15.55 -30.4973 -53.6658 -77.5367 84.2945 45.1814 -1507.98 PRESSAVG: 2525500 729.134 -64.9378 76.0679 -64.9378 284.884 147.804 81.3791 133.29 -1044.98 GPRESSAVG: 2525500 731.221 -54.9365 85.0087 -73.4308 290.599 139.412 85.8787 135.628 -1054.74 ENERGY: 2525500 6404.4220 12151.9578 5031.4985 230.9421 -113828.9887 1355.0087 1.2813 0.0000 35174.0753 -53479.8031 308.1734 -88653.8784 -53292.1686 307.4818 -12745.6988 -281.9565 454310.0932 -10.3198 -10.9748 SMD 2525600 -26.1969 -1.20432 -18.9221 0 0 -66.4154 PRESSURE: 2525600 -11674.1 -140.8 -68.7376 -140.8 -12115.8 186.919 -53.9675 175.982 -13494.8 GPRESSURE: 2525600 520.6 -153.478 -125.071 -81.0818 25.9844 66.6867 158.938 200.505 -1290.62 PRESSAVG: 2525600 714.595 -111.512 13.4258 -111.512 384.964 36.9551 26.9824 26.4484 -1141.4 GPRESSAVG: 2525600 714.04 -113.722 18.0988 -109.449 383.071 42.1411 19.178 26.8438 -1138.83 ENERGY: 2525600 6383.5746 12129.3502 5057.0380 248.6109 -113416.6961 977.2704 2.0133 0.0000 35007.6881 -53611.1507 306.7156 -88618.8388 -53423.3824 308.2476 -12428.2444 -248.0107 455800.5278 -13.9457 -13.9078 SMD 2525700 -26.483 -0.696981 -19.1029 0 0 -53.9242 PRESSURE: 2525700 -12197.4 421.418 61.0257 421.418 -12441.7 364.444 73.265 352.591 -12747.3 GPRESSURE: 2525700 304.528 154.74 116.584 154.068 -85.1768 403.799 70.9571 303.421 -989.931 PRESSAVG: 2525700 777.663 -16.2059 24.9168 -16.2059 270.164 29.4741 39.5231 17.448 -1064.57 GPRESSAVG: 2525700 776.804 -27.8443 21.9263 -13.8431 272.481 23.8245 40.0039 5.45636 -1068.29 ENERGY: 2525700 6383.0983 12136.2029 5073.0490 254.9669 -113718.1616 1206.0314 2.7848 0.0000 35164.7675 -53497.2607 308.0918 -88662.0282 -53308.3173 308.1019 -12462.1482 -256.8600 454623.1145 -5.5824 -6.3340 SMD 2525800 -26.3839 -0.559154 -19.1077 0 0 -53.6552 PRESSURE: 2525800 -11276.8 -98.8215 232.161 -98.8215 -11978.9 -77.651 225.909 -85.3028 -12885.9 GPRESSURE: 2525800 979.01 -173.051 98.1326 24.248 456.557 110.575 143.42 -118.983 -819.06 PRESSAVG: 2525800 741.174 -36.9729 30.821 -36.9729 279.856 87.0098 33.6554 74.8424 -1030.95 GPRESSAVG: 2525800 746.838 -28.2432 27.2066 -35.1555 276.134 103.531 27.596 81.951 -1030.96 ENERGY: 2525800 6407.1246 12095.0419 5044.4899 256.9050 -113695.9058 1260.8591 2.2499 0.0000 35113.2284 -53516.0072 307.6403 -88629.2355 -53336.1606 308.0167 -12047.1878 205.5024 454938.6665 -3.3054 -2.6623 SMD 2525900 -26.1034 -0.904221 -19.1109 0 0 -53.5054 PRESSURE: 2525900 -12073.2 -238.641 -43.2577 -238.641 -11967.9 -3.55657 -49.7355 -6.07181 -12975.5 GPRESSURE: 2525900 359.802 -280.925 -72.8924 -147.239 438.364 -95.1138 68.6668 -153.822 -924.101 PRESSAVG: 2525900 717.577 -62.1104 50.9303 -62.1104 344.954 -130.361 41.5936 -137.285 -1017.98 GPRESSAVG: 2525900 711.872 -59.0301 53.3192 -57.4361 354.667 -131.457 46.6331 -129.665 -1022.81 ENERGY: 2525900 6332.0385 12108.9803 5051.4627 226.4473 -113835.3603 1333.4217 0.8675 0.0000 35229.0334 -53553.1089 308.6549 -88782.1423 -53364.0520 307.7607 -12338.8781 -41.9783 455063.5223 14.8518 14.5763 SMD 2526000 -26.0967 -1.00343 -19.2353 0 0 -44.93 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2526000 -11802.6 19.2515 -6.04288 19.2515 -11619.8 -24.3289 -13.1407 -20.8939 -12928.1 GPRESSURE: 2526000 750.693 -139.552 133.21 -138.105 632.495 4.78033 45.5153 -45.6399 -732.202 PRESSAVG: 2526000 649.607 -77.5875 146.768 -77.5875 506.939 -35.6996 137.091 -34.9053 -1048.36 GPRESSAVG: 2526000 652.821 -81.6983 135.259 -84.2228 500.882 -31.5831 137.498 -45.6657 -1049.19 TIMING: 2526000 CPU: 58764.3, 0.0232172/step Wall: 58764.3, 0.0232172/step, 22.4046 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2526000 6322.4985 12143.8897 5024.4505 247.7785 -113941.8928 1359.1453 0.7109 0.0000 35180.5208 -53662.8986 308.2298 -88843.4195 -53480.2141 307.8766 -12116.8356 216.9955 455914.1506 36.0637 34.8380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2526000 WRITING COORDINATES TO DCD FILE AT STEP 2526000 WRITING COORDINATES TO RESTART FILE AT STEP 2526000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2526000 FINISHED WRITING RESTART VELOCITIES SMD 2526100 -25.8248 -0.992544 -20.011 0 -0 8.89526 PRESSURE: 2526100 -11540 -280.332 317.693 -280.332 -12497.4 -177.487 311.199 -181.754 -13738.3 GPRESSURE: 2526100 768.446 -139.729 146.518 -206.993 45.4163 -217.756 188.048 -245.837 -1366.38 PRESSAVG: 2526100 561.628 -160.62 27.7913 -160.62 489.015 -6.08347 23.0646 -1.92574 -990.6 GPRESSAVG: 2526100 567.722 -148.581 33.9087 -157.921 483.127 -20.6668 18.7353 4.4179 -990.025 ENERGY: 2526100 6355.4030 12147.4419 5058.4306 258.3835 -113786.7008 1380.8754 0.2809 0.0000 34914.7867 -53671.0989 305.9016 -88585.8855 -53486.0597 306.5336 -12591.8871 -184.1716 455953.3068 20.0139 20.2748 SMD 2526200 -26.5414 -1.31971 -20.0326 0 -0 10.323 PRESSURE: 2526200 -11537 198.568 76.4606 198.568 -12171.6 -130.062 64.9382 -135.74 -13204.8 GPRESSURE: 2526200 684.911 221.822 -39.3012 89.5702 384.84 -124.087 -18.4754 -202.378 -1202.79 PRESSAVG: 2526200 572.88 -137.188 65.643 -137.188 488.161 14.4931 60.5292 6.30603 -1018.28 GPRESSAVG: 2526200 563.668 -150.25 71.137 -131.449 490.821 18.5497 69.9866 11.2146 -1009.57 ENERGY: 2526200 6393.4737 12233.6837 5005.0474 238.6622 -113698.8697 1186.3504 0.3817 0.0000 34962.0485 -53679.2221 306.3157 -88641.2706 -53492.9839 306.8208 -12304.4501 -44.3449 455678.1133 14.2545 14.9740 SMD 2526300 -26.7879 -1.4505 -19.8636 0 0 -1.48728 PRESSURE: 2526300 -11322.4 -79.3401 -10.029 -79.3401 -11963.4 307.221 -13.7396 299.762 -13434.6 GPRESSURE: 2526300 774.074 122.667 37.8391 63.999 360.179 255.439 43.7744 229.557 -1211.12 PRESSAVG: 2526300 627.864 -132.117 70.1583 -132.117 403.783 54.0198 61.8308 48.3668 -1033.68 GPRESSAVG: 2526300 632.533 -126.669 71.4406 -136.329 409.353 44.4466 60.9788 36.9524 -1045.56 ENERGY: 2526300 6312.7800 12147.4661 5039.6194 255.6608 -113694.6938 1250.9981 0.5424 0.0000 35045.1690 -53642.4580 307.0440 -88687.6269 -53459.6786 307.0401 -12240.1117 -25.6221 454831.1147 -0.6772 -1.2249 SMD 2526400 -26.2847 -1.88946 -20.0373 0 -0 10.5132 PRESSURE: 2526400 -11879 -261.399 71.5981 -261.399 -11621.1 297.606 63.9672 301.133 -12775.7 GPRESSURE: 2526400 614.921 87.844 235.369 -233.164 390.419 264.804 103.948 330.147 -875.17 PRESSAVG: 2526400 644.88 -73.0453 122.929 -73.0453 458.639 12.6322 117.189 13.1544 -1126.34 GPRESSAVG: 2526400 646.912 -73.8548 121.183 -81.5511 448.038 10.8394 107.529 8.80135 -1118.18 ENERGY: 2526400 6353.3296 12199.8489 4976.5793 241.8145 -113772.1001 1313.4651 0.4152 0.0000 35038.8069 -53647.8407 306.9882 -88686.6475 -53459.2923 307.4644 -12091.9210 43.3901 454867.4388 -7.6082 -7.7438 SMD 2526500 -26.4325 -1.83675 -19.7156 0 0 -11.9065 PRESSURE: 2526500 -11910 -339.43 -16.3486 -339.43 -10939.3 69.5608 -17.1335 57.9987 -13252.4 GPRESSURE: 2526500 718.302 -106.777 80.7981 -202.305 819.495 -68.9827 17.9815 -41.2961 -1210.21 PRESSAVG: 2526500 768.05 -235.247 36.8828 -235.247 384.218 88.336 31.7439 89.4331 -1138.13 GPRESSAVG: 2526500 769.365 -235.006 42.379 -228.314 379.182 95.9577 26.6529 90.0312 -1137.91 ENERGY: 2526500 6351.8572 12132.0319 5005.8015 244.4115 -113710.1260 1218.3982 0.8704 0.0000 35230.6645 -53526.0908 308.6692 -88756.7552 -53346.0242 307.9208 -12033.9069 109.1971 455490.0987 4.7113 3.5469 SMD 2526600 -26.0845 -1.36427 -19.6378 0 0 -17.3828 PRESSURE: 2526600 -12115.5 -325.838 -280.047 -325.838 -12199.4 11.5769 -285.501 4.36675 -13537.3 GPRESSURE: 2526600 324.33 -84.6152 -190.953 -22.2962 -194.289 -348.712 7.6675 -176.009 -1557.42 PRESSAVG: 2526600 642.224 -134.138 80.582 -134.138 419.817 -22.1074 76.6464 -31.1467 -1046.71 GPRESSAVG: 2526600 650.171 -146.271 72.1705 -122.629 419.02 -19.8233 96.7477 -23.8966 -1050.01 ENERGY: 2526600 6429.0197 12109.4257 5052.8097 259.6768 -113581.3021 1218.3375 0.4844 0.0000 35082.2228 -53429.3254 307.3686 -88511.5482 -53244.9376 307.7902 -12617.3879 -475.7916 455900.8027 5.1108 6.3935 SMD 2526700 -25.7842 -1.16501 -19.6915 0 0 -13.7229 PRESSURE: 2526700 -11924.7 -242.833 -169.244 -242.833 -12294.9 -65.3725 -176.191 -73.9743 -12365.7 GPRESSURE: 2526700 734.68 -73.4277 76.8193 -27.7832 143.448 -192.223 62.0559 -120.38 -398.544 PRESSAVG: 2526700 649.833 -190.246 50.5676 -190.246 422.25 59.5418 45.6091 50.7262 -979.267 GPRESSAVG: 2526700 643.467 -187.686 50.9853 -206.632 435.681 54.4001 43.1918 48.0764 -981.307 ENERGY: 2526700 6459.9902 12118.8833 5043.0739 245.0695 -113796.0653 1442.4309 1.0486 0.0000 35081.8723 -53403.6966 307.3655 -88485.5689 -53218.9812 308.1865 -12195.0959 159.8613 455063.3491 30.9389 32.6136 SMD 2526800 -26.3504 -1.15389 -19.9146 0 -0 1.7114 PRESSURE: 2526800 -11583.1 -178.399 -249.298 -178.399 -11769.5 357.418 -260.428 345.791 -13017.4 GPRESSURE: 2526800 741.236 -185.786 -233.338 -241.738 700.86 195.18 -160.55 174.205 -852.079 PRESSAVG: 2526800 557.104 -146.597 60.2935 -146.597 291.231 35.6869 47.767 26.7611 -875.187 GPRESSAVG: 2526800 544.709 -138.85 53.9614 -136.921 293.35 37.9284 44.4393 19.7543 -874.412 ENERGY: 2526800 6357.0883 12102.2254 5001.2379 276.7423 -113525.5189 1331.6646 1.2353 0.0000 35122.0984 -53333.2268 307.7180 -88455.3252 -53145.3679 307.4872 -12123.3297 196.6723 455248.7611 -8.9507 -12.1176 SMD 2526900 -26.3674 -1.04767 -19.9163 0 -0 1.76113 PRESSURE: 2526900 -11458.9 -57.8839 20.3723 -57.8839 -12433 -2.4076 10.2546 -23.4258 -13540.1 GPRESSURE: 2526900 578.415 -84.4929 92.2495 -118.97 -181.232 63.5657 66.306 15.431 -1680.11 PRESSAVG: 2526900 636.404 -110.529 52.2267 -110.529 318.944 69.8083 38.6839 56.1221 -1007.75 GPRESSAVG: 2526900 637.456 -123.696 59.8144 -117.565 313.832 80.6042 41.3711 66.8266 -1005.06 ENERGY: 2526900 6258.1446 12091.7286 4943.5762 238.6245 -113417.9328 1147.9240 1.9153 0.0000 35479.3974 -53256.6221 310.8484 -88736.0195 -53062.2744 308.7396 -12477.3199 -427.6417 455199.4953 -17.4674 -17.9227 SMD 2527000 -26.4854 -1.24076 -19.6496 0 0 -16.8437 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2527000 -11112.2 -85.8186 115.759 -85.8186 -11569.9 -28.8469 110.03 -41.2484 -13013.3 GPRESSURE: 2527000 871.383 -97.0319 133.847 -20.0801 438.935 218.337 20.1222 -25.5009 -835.069 PRESSAVG: 2527000 723.978 -119.772 -44.0927 -119.772 418.35 91.3666 -49.1305 71.9398 -1088.8 GPRESSAVG: 2527000 729.318 -105.031 -45.0653 -128.646 420.151 93.2427 -48.1502 58.4897 -1086.93 TIMING: 2527000 CPU: 58787.5, 0.0232073/step Wall: 58787.5, 0.0232073/step, 22.3886 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2527000 6256.5991 12124.4677 4982.1820 240.4142 -113339.7679 1129.9648 1.2844 0.0000 35234.9279 -53369.9278 308.7065 -88604.8557 -53180.7337 308.8453 -11898.4609 158.4161 455678.5187 17.8444 20.8454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2527000 WRITING COORDINATES TO DCD FILE AT STEP 2527000 WRITING COORDINATES TO RESTART FILE AT STEP 2527000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2527000 FINISHED WRITING RESTART VELOCITIES SMD 2527100 -26.7443 -1.45315 -19.9706 0 -0 5.39429 PRESSURE: 2527100 -11716.8 54.1992 187.066 54.1992 -12813.6 -528.877 179.954 -545.663 -13325.5 GPRESSURE: 2527100 367.938 54.375 63.7301 135.088 -186.546 -317.648 83.0835 -505.512 -1032.88 PRESSAVG: 2527100 620.108 -90.7808 54.7417 -90.7808 312.335 -38.0951 50.5726 -51.1692 -1023.75 GPRESSAVG: 2527100 620.402 -84.1824 48.2352 -80.3581 317.239 -52.8051 46.9776 -38.6316 -1020.77 ENERGY: 2527100 6423.4507 12221.4001 4978.3277 225.5089 -113489.7680 1185.5395 2.6232 0.0000 35142.6296 -53310.2882 307.8979 -88452.9178 -53128.5128 307.8358 -12618.6272 -283.8301 454685.8658 -30.4372 -27.7112 SMD 2527200 -26.9636 -1.26183 -20.4763 0 -0 40.4542 PRESSURE: 2527200 -11928.6 56.167 135.782 56.167 -11922.4 -270.699 140.162 -289.987 -13158.8 GPRESSURE: 2527200 598.934 -203.116 35.8741 234.665 504.741 -123.385 81.2566 -245.612 -906.905 PRESSAVG: 2527200 657.374 -37.4706 58.8102 -37.4706 408.332 -10.3669 53.8279 -33.8129 -1018.53 GPRESSAVG: 2527200 663.249 -45.5863 69.3217 -31.4858 406.125 -0.00816131 52.2715 -30.0263 -1030.8 ENERGY: 2527200 6388.1917 12224.2193 5020.8050 235.7873 -113496.8386 1019.5317 3.7239 0.0000 35311.2710 -53293.3087 309.3754 -88604.5797 -53107.8667 308.9935 -12336.6084 65.5900 455193.4395 15.7266 12.8588 SMD 2527300 -26.5631 -1.55137 -20.3689 0 -0 32.9241 PRESSURE: 2527300 -11599.8 -75.7486 326.284 -75.7486 -11509.6 -116.466 311.681 -130.674 -13157.1 GPRESSURE: 2527300 596.271 -45.7933 190.003 -138.645 601.34 -31.0801 197.054 -74.5344 -1011.67 PRESSAVG: 2527300 584.315 -17.0876 92.7896 -17.0876 485.242 35.6596 85.7065 23.9021 -1073.5 GPRESSAVG: 2527300 580.078 -17.5135 82.8503 -17.6401 483.302 24.3637 93.3666 23.0344 -1070.44 ENERGY: 2527300 6246.0716 12182.3700 5028.6487 238.1663 -113241.1893 1073.5779 2.5224 0.0000 35225.7552 -53244.0772 308.6262 -88469.8324 -53053.7455 308.2897 -12088.8375 61.9802 456031.2308 -1.3156 -2.3544 SMD 2527400 -26.6169 -1.23542 -19.7887 0 0 -7.45639 PRESSURE: 2527400 -11728.3 -98.6769 231.553 -98.6769 -11981.9 -40.2925 207.217 -46.7515 -13560.3 GPRESSURE: 2527400 580.241 85.3318 -44.7369 7.31581 255.656 -34.8992 171.495 -10.1354 -1229.17 PRESSAVG: 2527400 566.157 -83.8872 26.2628 -83.8872 383.85 14.1417 6.67086 4.28242 -919.07 GPRESSAVG: 2527400 564.722 -81.7183 28.0715 -80.5529 374.439 23.7602 -8.66924 -3.68142 -906.496 ENERGY: 2527400 6364.8614 12177.0802 5060.6132 241.7643 -113355.2860 1089.6849 2.3118 0.0000 35167.8618 -53251.1084 308.1189 -88418.9701 -53060.8855 308.0618 -12423.4934 -131.0899 455881.2033 10.3124 10.8882 SMD 2527500 -26.5531 -1.32304 -19.864 0 0 -2.29072 PRESSURE: 2527500 -11670.4 -113.04 17.3281 -113.04 -11590.8 380.627 -11.1757 366.443 -12966 GPRESSURE: 2527500 579.721 100.344 -0.552113 64.5152 575.136 323.585 147.612 292.623 -978.375 PRESSAVG: 2527500 600.536 50.3376 83.534 50.3376 474.275 43.296 58.6043 34.5728 -984.249 GPRESSAVG: 2527500 597.503 46.0546 84.8845 44.2785 470.326 39.5792 61.8541 34.2545 -992.974 ENERGY: 2527500 6284.3537 12263.2932 5068.9996 247.5387 -113160.5660 992.6936 2.3402 0.0000 35103.4542 -53197.8929 307.5546 -88301.3471 -53015.6924 307.8057 -12075.7256 58.8275 455381.2519 30.1875 24.9517 SMD 2527600 -26.4843 -1.24529 -20.2169 0 -0 22.1579 PRESSURE: 2527600 -11385.5 -147.796 178.399 -147.796 -11640.6 409.704 157.348 395.046 -13425.5 GPRESSURE: 2527600 771.02 57.0525 81.3218 72.9565 650.163 243.976 36.5176 296.982 -1297.4 PRESSAVG: 2527600 762.168 44.2616 87.8061 44.2616 434.244 56.7673 60.4367 40.4429 -1140.43 GPRESSAVG: 2527600 755.528 45.8107 95.5223 34.552 436.684 54.9559 61.5585 43.4387 -1138.58 ENERGY: 2527600 6321.7094 12069.7692 5093.4173 240.6790 -113343.6257 1140.9377 2.1695 0.0000 35229.3409 -53245.6026 308.6576 -88474.9436 -53055.2447 307.8571 -12150.5369 41.2619 453711.2605 18.6618 17.8776 SMD 2527700 -26.7765 -1.04179 -20.4476 0 -0 38.1181 PRESSURE: 2527700 -10768.5 96.7986 96.1083 96.7986 -11326.7 198.954 92.6641 179.825 -13199.5 GPRESSURE: 2527700 895.366 200.361 -33.7173 201.499 825.17 243.397 168.079 323.918 -780.405 PRESSAVG: 2527700 804.784 -12.5976 78.6151 -12.5976 460.555 107.915 62.871 92.8278 -1238.59 GPRESSAVG: 2527700 808.609 -13.7159 75.5153 -4.08926 464.028 102.045 62.7953 90.1846 -1240.28 ENERGY: 2527700 6334.6154 12303.2409 5057.0801 247.7807 -113378.2736 1127.8074 1.9482 0.0000 35116.6076 -53189.1933 307.6699 -88305.8009 -53011.1115 308.0453 -11764.9365 313.3772 454161.2282 8.9171 10.7862 SMD 2527800 -26.6855 -1.36392 -20.622 0 -0 50.1651 PRESSURE: 2527800 -10975.1 171.389 103.548 171.389 -11864.6 -113.68 91.3733 -127.899 -13453.7 GPRESSURE: 2527800 844.969 273.354 211.955 56.4851 376.064 -107.88 202.885 -115.011 -1115.56 PRESSAVG: 2527800 791.08 24.0687 106.172 24.0687 302.188 101.532 96.826 91.6197 -1160.06 GPRESSAVG: 2527800 800.148 27.1625 111.136 22.4515 303.493 116.627 101.153 87.0903 -1159.26 ENERGY: 2527800 6406.3648 12269.8904 5023.8237 254.7396 -113394.8945 1109.1997 1.5076 0.0000 35173.7273 -53155.6413 308.1703 -88329.3687 -52969.7712 309.1008 -12097.7868 35.1570 453804.9419 -22.2637 -18.5407 SMD 2527900 -26.8105 -1.77592 -20.9598 0 -0 73.5633 PRESSURE: 2527900 -11598.2 200.467 275.26 200.467 -12305.2 -91.6528 259.981 -107.255 -13212.1 GPRESSURE: 2527900 362.226 22.0319 318.853 29.6549 8.06082 -64.1221 231.05 10.8701 -1017.93 PRESSAVG: 2527900 772.437 -33.5287 50.4901 -33.5287 445.749 -26.796 37.4377 -38.923 -1180.87 GPRESSAVG: 2527900 761.044 -38.9169 39.0941 -42.2705 443.765 -35.2036 30.3252 -41.3116 -1174.97 ENERGY: 2527900 6418.0128 12282.3386 5001.1639 261.5723 -113312.5509 1098.1301 1.0972 0.0000 35136.7563 -53113.4797 307.8464 -88250.2360 -52931.6750 309.3602 -12371.8439 -215.8826 455491.3942 12.4400 9.9479 SMD 2528000 -26.8021 -1.53385 -20.4169 0 -0 35.7748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2528000 -12239.7 -227.653 288.684 -227.653 -11850.1 -234.604 277.618 -245.966 -12787.9 GPRESSURE: 2528000 428.917 -322.242 380.021 -175.31 406.604 -169.777 291.624 -260.188 -763.54 PRESSAVG: 2528000 796.863 -26.3273 218.397 -26.3273 287.093 -82.274 207.282 -95.3084 -1039.45 GPRESSAVG: 2528000 800.41 -31.6268 221.344 -9.95527 291.805 -79.6008 207.118 -76.7764 -1043.08 TIMING: 2528000 CPU: 58810.8, 0.0233173/step Wall: 58810.8, 0.0233173/step, 22.4882 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2528000 6465.4593 12270.8130 5017.8880 243.8330 -113544.3207 1286.9421 1.2441 0.0000 35144.4026 -53113.7386 307.9134 -88258.1412 -52933.3306 309.6534 -12292.5519 23.9937 455032.1391 14.8351 16.3793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2528000 WRITING COORDINATES TO DCD FILE AT STEP 2528000 WRITING COORDINATES TO RESTART FILE AT STEP 2528000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2528000 FINISHED WRITING RESTART VELOCITIES SMD 2528100 -26.871 -0.993491 -20.1145 0 -0 14.6918 PRESSURE: 2528100 -11221.9 221.407 150.342 221.407 -12097.4 40.5278 167.131 14.3047 -12948.8 GPRESSURE: 2528100 565.989 7.5111 198.606 226.964 169.13 -21.0268 187.89 -31.9872 -482.568 PRESSAVG: 2528100 726.582 -80.8431 54.1567 -80.8431 305.811 35.3426 49.866 26.1846 -1068.5 GPRESSAVG: 2528100 730.555 -67.3033 54.5091 -85.1257 295.02 29.9458 48.4017 21.3269 -1069.21 ENERGY: 2528100 6448.8422 12237.5823 5045.5532 268.0417 -113211.2256 1096.9180 1.3160 0.0000 34996.4048 -53116.5675 306.6167 -88112.9723 -52929.4047 308.4564 -12089.3371 84.1839 456103.1449 -12.0366 -14.5442 SMD 2528200 -26.6202 -1.00038 -20.1749 0 -0 18.8239 PRESSURE: 2528200 -11670.9 -156.324 111.782 -156.324 -12099.2 -29.8999 109.296 -41.8539 -13228.7 GPRESSURE: 2528200 668.545 -205.019 121.753 -180.743 230.277 42.2992 105.453 -84.7382 -1108.67 PRESSAVG: 2528200 687.357 -29.8666 143.286 -29.8666 394.029 45.9691 147.258 31.9343 -1046.66 GPRESSAVG: 2528200 681.385 -32.114 140.935 -31.4205 399.959 45.5754 155.44 27.8809 -1045.93 ENERGY: 2528200 6385.5785 12309.0940 5069.9093 253.5987 -113624.9589 1179.6170 2.7619 0.0000 35352.5684 -53071.8311 309.7372 -88424.3995 -52883.7451 309.4187 -12332.9560 -69.9503 456087.0370 11.5756 11.8042 LDB: ============= START OF LOAD BALANCING ============== 58859.8 LDB: ============== END OF LOAD BALANCING =============== 58859.8 SMD 2528300 -26.3114 -1.2965 -20.0126 0 -0 7.47291 PRESSURE: 2528300 -11865.8 -269.07 91.9191 -269.07 -12508.7 -107.676 78.7635 -124.687 -13212.8 GPRESSURE: 2528300 188.877 -176.98 142.505 -153.135 -119.8 -92.207 235.232 -91.0506 -1305.67 PRESSAVG: 2528300 588.046 -146.865 182.294 -146.865 351.648 74.5744 169.888 60.0947 -1037.72 GPRESSAVG: 2528300 595.687 -147.161 188.805 -145.563 352.383 74.6166 164.638 51.2815 -1044.69 ENERGY: 2528300 6471.0487 12319.7721 5011.5778 247.1520 -113169.0667 871.8299 2.5968 0.0000 35162.5489 -53082.5404 308.0724 -88245.0893 -52897.2044 308.4653 -12529.1116 -412.1973 456391.6257 -32.6760 -32.2058 LDB: ============= START OF LOAD BALANCING ============== 58862.2 LDB: TIME 58862.2 LOAD: AVG 1.54303 MAX 1.59596 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26182 LDB: TIME 58862.2 LOAD: AVG 1.54303 MAX 1.59596 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26182 LDB: ============== END OF LOAD BALANCING =============== 58862.2 SMD 2528400 -26.0974 -0.991891 -19.8328 0 0 -5.08647 PRESSURE: 2528400 -12022.5 -68.0981 262.551 -68.0981 -12156.3 -52.4499 253.937 -69.3433 -13304.8 GPRESSURE: 2528400 295.56 -11.4181 442.084 28.8533 -31.3126 -112.237 505.197 74.2747 -1309.87 PRESSAVG: 2528400 701.482 -59.4142 87.3548 -59.4142 330.335 -79.4509 78.1278 -94.4132 -997.286 GPRESSAVG: 2528400 698.129 -71.7166 92.0079 -61.3176 331.626 -85.819 81.3922 -85.5099 -990.569 ENERGY: 2528400 6389.6145 12369.3202 5002.3109 250.8120 -113502.3534 1110.2711 1.7313 0.0000 35308.8709 -53069.4225 309.3544 -88378.2934 -52883.3560 309.4941 -12494.5385 -348.5406 456046.2781 11.5102 13.0621 SMD 2528500 -26.6535 -0.936462 -19.5103 0 0 -27.5636 PRESSURE: 2528500 -11510.2 -180.222 302.544 -180.222 -11511.8 -272.705 299.245 -276.903 -12782.9 GPRESSURE: 2528500 834.668 4.25017 430.613 89.8903 387.197 -300.543 248.545 -179.323 -815.575 PRESSAVG: 2528500 600.142 -117.582 174.986 -117.582 362.365 -69.7071 168.421 -78.9231 -1049.57 GPRESSAVG: 2528500 603.675 -109.22 168.12 -120.658 358.107 -53.6777 166.451 -79.0377 -1049.58 ENERGY: 2528500 6363.8928 12191.4478 5090.5593 243.7252 -113408.9337 1157.4639 0.7207 0.0000 35310.0039 -53051.1199 309.3643 -88361.1239 -52874.4735 309.5577 -11934.9977 135.4300 456848.5892 -29.0215 -29.2650 SMD 2528600 -26.9717 -1.30514 -19.9638 0 -0 3.87475 PRESSURE: 2528600 -11460.2 282.62 200.732 282.62 -11612.3 86.7013 189.639 91.5802 -13645 GPRESSURE: 2528600 810.529 54.6467 270.519 35.2902 402.091 66.2825 250.728 -4.71058 -1554.52 PRESSAVG: 2528600 650.935 -94.8373 150.993 -94.8373 393.026 -90.5858 147.3 -91.8704 -1045.95 GPRESSAVG: 2528600 638.938 -96.7802 148.462 -86.8119 397.256 -92.4422 142.263 -88.3955 -1042.17 ENERGY: 2528600 6275.1771 12299.5175 5028.6346 237.4237 -113263.5662 1198.7279 1.2159 0.0000 35147.2608 -53075.6087 307.9384 -88222.8694 -52887.8727 308.6155 -12239.1586 -113.9659 458358.9865 -0.6644 -1.9935 SMD 2528700 -26.7358 -1.5232 -20.5779 0 -0 46.4758 PRESSURE: 2528700 -11691.9 35.1536 372.47 35.1536 -12154.1 -316.099 349.074 -318.314 -13711.4 GPRESSURE: 2528700 674.116 11.582 454.432 -237.703 221.476 -139.377 399.361 -123.277 -1586.1 PRESSAVG: 2528700 786.7 -15.0464 74.0224 -15.0464 471.593 17.5863 51.7896 19.4326 -1179.54 GPRESSAVG: 2528700 782.315 -19.4869 79.065 -22.1933 475.807 6.32747 53.4239 12.4721 -1186.84 ENERGY: 2528700 6442.5769 12318.1523 5112.5129 247.1244 -113434.2300 1157.8838 2.6616 0.0000 35078.6567 -53074.6614 307.3374 -88153.3181 -52890.4281 308.4772 -12519.1325 -230.1680 455907.0549 26.2510 23.7600 SMD 2528800 -26.9046 -1.38636 -20.5877 0 -0 47.0877 PRESSURE: 2528800 -11082.6 -277.24 258.678 -277.24 -11449 254.51 240.885 250.848 -12829.2 GPRESSURE: 2528800 1023.76 -229.056 191.545 -277.661 822.799 269.48 189.673 360.689 -651.822 PRESSAVG: 2528800 674.512 8.29683 171.288 8.29683 503.961 -46.8688 148.999 -49.8153 -1233.8 GPRESSAVG: 2528800 685.769 32.1993 160.012 -2.67839 502.762 -49.2856 155.771 -48.0648 -1233.48 ENERGY: 2528800 6331.1708 12248.7521 5043.2926 243.9413 -113655.0435 1411.0040 3.1970 0.0000 35267.5995 -53106.0863 308.9928 -88373.6858 -52926.4073 309.0970 -11786.9213 398.2445 455367.2689 -18.4410 -14.9821 SMD 2528900 -27.0399 -1.5571 -20.8349 0 -0 64.1924 PRESSURE: 2528900 -11662.1 345.023 71.283 345.023 -11928 -135.456 56.4525 -142.347 -13392.5 GPRESSURE: 2528900 680.849 76.7065 218.568 202.212 419.556 20.6604 -22.2998 -80.0257 -1207.99 PRESSAVG: 2528900 743.002 31.2498 4.97672 31.2498 342.124 54.6949 -0.717348 43.2915 -1143.92 GPRESSAVG: 2528900 748.796 11.1523 23.0082 46.6921 335.524 59.9705 -1.63919 37.5904 -1141.42 ENERGY: 2528900 6423.3829 12154.2990 5043.1161 242.3583 -113140.5583 1118.7649 3.2436 0.0000 35087.4019 -53067.9916 307.4140 -88155.3935 -52888.9411 308.8851 -12327.5594 -35.8604 455790.8505 -19.5990 -19.0336 SMD 2529000 -26.6517 -1.39806 -20.8935 0 -0 68.1911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2529000 -11971.2 283.554 -17.1926 283.554 -12654.7 282.1 -37.962 274.717 -13310.4 GPRESSURE: 2529000 266.32 -27.0249 28.2191 95.5261 -74.5294 193.648 39.2577 55.5735 -1268.62 PRESSAVG: 2529000 714.525 -4.85859 8.1183 -4.85859 429.262 16.6142 -9.17108 11.8897 -1208.06 GPRESSAVG: 2529000 704.297 6.53193 -0.360717 -18.1883 430.752 29.7034 -8.97749 8.86158 -1201.09 TIMING: 2529000 CPU: 58834.1, 0.0233138/step Wall: 58834.1, 0.0233138/step, 22.4784 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2529000 6444.0469 12300.9121 5094.6359 233.8889 -113499.0770 993.3527 2.8012 0.0000 35395.6647 -53033.7748 310.1148 -88429.4394 -52847.9286 309.0875 -12645.4377 -358.9424 454598.7280 -21.4260 -22.0146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2529000 WRITING COORDINATES TO DCD FILE AT STEP 2529000 WRITING COORDINATES TO RESTART FILE AT STEP 2529000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2529000 FINISHED WRITING RESTART VELOCITIES SMD 2529100 -26.925 -1.54406 -20.5679 0 -0 45.5026 PRESSURE: 2529100 -11227.7 -15.1673 -44.9863 -15.1673 -11431.9 -27.0835 -55.7896 -31.8787 -13211.7 GPRESSURE: 2529100 908.993 -85.5386 -81.1893 35.8091 791.05 -74.6508 111.044 -151.095 -1298.63 PRESSAVG: 2529100 901.713 -23.8152 45.1028 -23.8152 280.592 80.3142 30.939 74.9016 -1176.05 GPRESSAVG: 2529100 900.886 -34.06 55.856 -26.9807 287.816 66.7789 27.1792 87.5101 -1190.75 ENERGY: 2529100 6420.7711 12388.4959 5064.9158 248.4062 -113344.2545 1143.3754 1.2792 0.0000 35099.7828 -52977.2282 307.5225 -88077.0110 -52788.6606 310.0869 -11957.1044 133.8029 454493.0409 2.0863 -0.6831 SMD 2529200 -27.0353 -1.36113 -20.3955 0 -0 33.455 PRESSURE: 2529200 -11486.1 539.939 -259.716 539.939 -11861.1 250.373 -264.605 243.177 -13080.9 GPRESSURE: 2529200 803.411 324.772 -154.8 358.363 493.136 187.158 11.4898 65.5961 -936.016 PRESSAVG: 2529200 730.995 23.6962 28.9612 23.6962 351.906 41.4187 17.806 39.5605 -1123.84 GPRESSAVG: 2529200 738.652 18.3962 26.0349 20.2466 347.898 44.3927 3.65644 44.7797 -1121.95 ENERGY: 2529200 6369.1095 12252.4609 5035.6069 254.2662 -113467.5045 1173.0660 1.1673 0.0000 35369.4687 -53012.3589 309.8853 -88381.8276 -52820.0827 309.5497 -12142.6867 120.1771 454597.6380 -13.6447 -11.7994 SMD 2529300 -26.7897 -1.16236 -20.4161 0 -0 34.8181 PRESSURE: 2529300 -11291.4 521.074 -47.6377 521.074 -12069.5 296.573 -64.385 290.493 -13473.4 GPRESSURE: 2529300 814.409 138.303 35.3808 230.14 219.372 241.845 169.071 27.9475 -1314.28 PRESSAVG: 2529300 734.92 109.635 -8.7751 109.635 439.763 -16.6456 -15.0878 -27.1198 -1126.01 GPRESSAVG: 2529300 734.777 110.812 -22.4178 117.409 436.22 -17.9652 1.05135 -30.2954 -1118.25 ENERGY: 2529300 6392.5422 12203.7258 5012.8572 251.3317 -113199.7290 980.7556 2.5869 0.0000 35303.0081 -53052.9214 309.3030 -88355.9296 -52866.3001 309.2967 -12278.1203 -93.4982 455265.4609 16.2252 17.5816 SMD 2529400 -27.1316 -1.60505 -20.2719 0 -0 24.7255 PRESSURE: 2529400 -11190.9 633.791 -104.667 633.791 -12414.3 -242.088 -123.182 -263.65 -13307.6 GPRESSURE: 2529400 601.29 351.33 -148.053 327.923 178.344 35.2252 -92.3795 -126.19 -1369.01 PRESSAVG: 2529400 836.483 110.862 34.0937 110.862 323.202 112.876 15.602 99.3983 -1039.22 GPRESSAVG: 2529400 826.891 117.506 30.9234 126.746 333.576 108.146 11.8739 102.878 -1041.58 ENERGY: 2529400 6405.3073 12241.9625 5070.1634 252.2063 -113156.0956 928.1262 2.5043 0.0000 35281.2864 -52974.5392 309.1127 -88255.8256 -52789.2889 309.3181 -12304.3027 -196.4584 455820.4750 40.1545 39.6275 SMD 2529500 -27.0345 -1.82573 -20.2236 0 -0 21.3056 PRESSURE: 2529500 -11881.8 -11.7184 -8.62087 -11.7184 -11379.8 134.677 -34.8193 118.692 -13589.3 GPRESSURE: 2529500 344.495 148.722 -54.0231 57.9532 482.958 211.204 -37.6011 -43.6021 -1521.51 PRESSAVG: 2529500 742.746 78.953 80.795 78.953 405.091 15.013 59.6229 1.27536 -1155.75 GPRESSAVG: 2529500 746.627 89.4507 90.9107 71.9911 398.864 28.0802 63.4898 -7.00412 -1155.91 ENERGY: 2529500 6271.9015 12359.6484 5102.9547 245.7082 -113330.0506 1109.6658 2.4589 0.0000 35244.7540 -52992.9590 308.7926 -88237.7130 -52798.0942 309.2784 -12283.6139 -231.3513 455982.4636 -2.6364 -3.4717 SMD 2529600 -27.1718 -1.77733 -20.0378 0 -0 8.32201 PRESSURE: 2529600 -11170.9 -195.814 52.3164 -195.814 -12206.7 -128.191 33.7304 -131.675 -13134.8 GPRESSURE: 2529600 1029.39 -85.9263 120.156 44.385 110.975 23.6348 12.8381 -119.771 -1051.83 PRESSAVG: 2529600 819.213 25.629 55.552 25.629 363.779 -102.795 30.4358 -112.354 -1189.12 GPRESSAVG: 2529600 823.498 27.9571 50.2908 26.8429 364.055 -97.3091 35.0568 -103.63 -1186.29 ENERGY: 2529600 6370.3422 12326.4861 5070.3028 255.5379 -113411.8030 1087.2264 1.0794 0.0000 35204.0863 -53096.7419 308.4363 -88300.8282 -52906.6299 308.7148 -12170.7699 29.5131 455360.1308 -2.0427 0.4215 SMD 2529700 -27.0153 -1.9429 -20.0798 0 -0 11.1722 PRESSURE: 2529700 -11044.3 -47.2387 -196.751 -47.2387 -11984.3 -97.0653 -207.123 -106.338 -13389.3 GPRESSURE: 2529700 918.656 -59.7622 -147.206 102.938 473.467 -154.269 -151.522 -148.013 -1181.51 PRESSAVG: 2529700 732.458 -36.4094 50.6406 -36.4094 425.935 -19.6493 36.0827 -25.4614 -1161.47 GPRESSAVG: 2529700 731.276 -40.9054 53.3202 -31.4368 429.523 -30.0363 17.2289 -28.1815 -1166.18 ENERGY: 2529700 6389.9136 12255.8242 5020.3361 242.2836 -113374.9631 1102.3229 1.2314 0.0000 35341.2609 -53021.7902 309.6381 -88363.0512 -52839.4962 308.7706 -12139.3000 70.2042 454196.5465 -1.0250 -1.7934 SMD 2529800 -26.3531 -1.88383 -20.2948 0 -0 26.0421 PRESSURE: 2529800 -11171.5 35.0807 -294.2 35.0807 -11613.5 -138.515 -294.565 -150.11 -13196 GPRESSURE: 2529800 983.255 38.5592 -154.872 24.408 655.908 -125.318 -268.716 -167.209 -1160.88 PRESSAVG: 2529800 835.338 -10.6958 -19.6031 -10.6958 486.249 -50.6118 -29.9939 -61.4347 -1230.69 GPRESSAVG: 2529800 829.699 -15.5024 -17.0269 -19.9839 481.324 -55.5368 -21.8606 -78.3945 -1227.63 ENERGY: 2529800 6326.8003 12172.0231 5059.5687 253.8457 -113280.4354 1130.1446 1.4113 0.0000 35352.0018 -52984.6400 309.7323 -88336.6418 -52797.7508 309.8150 -11993.6459 159.4266 455000.7104 30.2990 27.7966 SMD 2529900 -26.737 -1.16051 -20.042 0 -0 8.4067 PRESSURE: 2529900 -11869.8 133.874 44.089 133.874 -11961 -394.508 42.0618 -395.47 -13518.2 GPRESSURE: 2529900 291.771 183.633 16.8801 126.701 456.052 -286.405 6.92678 -351.071 -1134.01 PRESSAVG: 2529900 715.184 -21.7233 75.077 -21.7233 448.196 -100.673 74.5154 -104.525 -1171.91 GPRESSAVG: 2529900 721.451 -17.6493 73.4432 -21.3273 444.931 -96.546 76.0069 -85.2161 -1167.17 ENERGY: 2529900 6457.2641 12230.3923 5096.6839 255.5654 -113213.9957 1092.3085 1.0786 0.0000 35147.6146 -52933.0883 307.9415 -88080.7028 -52752.5518 309.7947 -12449.6856 -128.7280 455057.6713 -2.8437 -0.2634 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2530000 -26.5515 -0.83509 -20.1354 0 -0 14.8293 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2530000 -11162.3 -51.5046 55.0415 -51.5046 -12310.2 187.745 44.8968 192.89 -13674.6 GPRESSURE: 2530000 743.898 13.2724 1.80066 167.131 199.105 65.8628 -43.8584 249.318 -1270.78 PRESSAVG: 2530000 705.033 74.8037 19.8987 74.8037 367.783 -37.3464 27.5049 -45.3504 -1102.66 GPRESSAVG: 2530000 698.119 74.2523 15.0329 71.8878 371.451 -33.1231 29.2665 -43.6878 -1110.91 TIMING: 2530000 CPU: 58857.3, 0.0231884/step Wall: 58857.3, 0.0231884/step, 22.351 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530000 6320.4575 12284.7640 5059.5396 252.3147 -113185.1126 998.3057 1.6020 0.0000 35350.4336 -52917.6954 309.7185 -88268.1290 -52730.2269 310.0444 -12382.3737 -109.2608 454575.2536 -9.9484 -13.7804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2530000 WRITING COORDINATES TO DCD FILE AT STEP 2530000 WRITING COORDINATES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART VELOCITIES SMD 2530100 -26.7236 -0.702964 -19.8918 0 0 -2.17118 PRESSURE: 2530100 -11211.1 120.67 -139.632 120.67 -11808.6 -161.59 -134.749 -168.474 -13130.2 GPRESSURE: 2530100 669.773 220.923 -37.1846 210.58 409.24 -113.358 -84.1782 -156.891 -1127.75 PRESSAVG: 2530100 729.639 -23.8788 9.66301 -23.8788 454.439 -65.7248 -4.19001 -58.5634 -1137.31 GPRESSAVG: 2530100 725.148 -28.8323 16.1308 -16.4413 452.369 -66.5435 2.95999 -63.4582 -1130.43 ENERGY: 2530100 6410.0823 12310.7003 5036.1267 254.2189 -113046.4847 914.1597 2.1315 0.0000 35209.0993 -52909.9659 308.4802 -88119.0652 -52719.8386 309.5797 -12049.9488 -16.2446 455579.5069 15.5902 15.6964 SMD 2530200 -26.7792 -1.29428 -20.1953 0 -0 18.8483 PRESSURE: 2530200 -11364.6 -207.397 125.571 -207.397 -11711.8 1.89726 109.792 8.00932 -12941.2 GPRESSURE: 2530200 806.413 1.1901 140.2 111.732 377.412 16.2851 107.226 80.0843 -947.059 PRESSAVG: 2530200 663.636 11.2562 34.7469 11.2562 396.845 -89.2999 26.6184 -86.204 -1115.63 GPRESSAVG: 2530200 681.153 8.53741 28.1815 -2.2009 392.712 -95.4572 28.4461 -87.0868 -1120.98 ENERGY: 2530200 6337.8411 12379.2613 5093.6110 259.9752 -113211.7190 1055.7487 1.6794 0.0000 35191.1197 -52892.4825 308.3227 -88083.6022 -52702.9930 309.2459 -12005.8716 78.9218 455078.4394 -18.3834 -15.7037 SMD 2530300 -26.751 -1.26514 -19.9904 0 -0 4.54236 PRESSURE: 2530300 -12379 -93.6708 221.612 -93.6708 -11865.4 156.906 209.563 170.61 -13026.3 GPRESSURE: 2530300 -51.6776 -179.566 269.774 -49.815 66.7324 22.2345 98.2707 41.1075 -950.967 PRESSAVG: 2530300 579.149 6.59301 74.374 6.59301 509.82 -59.2686 61.3579 -46.1348 -1057.93 GPRESSAVG: 2530300 576.898 2.47734 83.3717 13.579 503.972 -56.7484 47.9632 -42.2615 -1053.8 ENERGY: 2530300 6434.1688 12440.8429 5055.7461 238.8321 -113431.1168 1112.7973 1.5614 0.0000 35282.1769 -52864.9913 309.1205 -88147.1683 -52688.0145 310.0868 -12423.5549 -311.9707 455740.8324 10.3451 9.0245 SMD 2530400 -26.5625 -1.38526 -19.7371 0 0 -13.1234 PRESSURE: 2530400 -11291.1 129.056 -134.642 129.056 -11588.2 156.954 -136.029 164.309 -13027.3 GPRESSURE: 2530400 812.333 104.38 45.2911 51.0233 269.477 173.532 36.8559 101.564 -1030.67 PRESSAVG: 2530400 533.254 7.72221 84.3 7.72221 486.564 -37.7101 78.0434 -32.4176 -1101.2 GPRESSAVG: 2530400 527.821 10.7391 79.5843 8.74649 495.665 -39.1132 74.9941 -42.9206 -1098.13 ENERGY: 2530400 6372.8508 12374.2425 5026.3586 252.7528 -113335.0815 988.4987 1.0778 0.0000 35515.3274 -52803.9728 311.1632 -88319.3002 -52618.0473 310.8276 -11968.8886 17.0453 455834.6221 -27.1282 -24.8824 SMD 2530500 -26.4007 -1.50695 -19.7751 0 0 -10.556 PRESSURE: 2530500 -11801.4 42.8525 250.561 42.8525 -11674.4 -95.8333 252.48 -76.1946 -13056.7 GPRESSURE: 2530500 305.983 70.9951 391.985 -148.265 392.858 -221.462 205.43 4.82668 -1148.91 PRESSAVG: 2530500 586.367 -81.5304 86.9396 -81.5304 559.496 47.4878 85.4872 63.2554 -1083.78 GPRESSAVG: 2530500 590.343 -69.6487 89.5606 -75.7181 562.884 45.1676 90.6311 66.3178 -1086.01 ENERGY: 2530500 6473.9238 12339.9252 5063.2866 246.8427 -113137.9388 1012.2537 0.8424 0.0000 35095.5207 -52905.3436 307.4851 -88000.8643 -52721.1228 309.8305 -12177.5050 -150.0219 456689.9909 20.6945 22.4055 SMD 2530600 -26.6093 -1.21055 -19.5314 0 0 -27.5578 PRESSURE: 2530600 -12170.4 78.1427 295.169 78.1427 -11910.4 -66.5737 298.821 -57.403 -13628.2 GPRESSURE: 2530600 237.132 -18.1347 231.118 2.74615 508.24 105.995 163.899 150.689 -1230.25 PRESSAVG: 2530600 553.032 -1.30941 203.712 -1.30941 481.149 -94.6293 206.741 -81.7444 -1033.72 GPRESSAVG: 2530600 549.517 -5.96134 199.715 -4.68637 482.029 -89.4756 202.577 -79.3671 -1033.03 ENERGY: 2530600 6445.5892 12331.5914 5048.6136 259.0542 -113344.2681 1056.7377 0.3201 0.0000 35298.0981 -52904.2636 309.2600 -88202.3618 -52726.5704 310.0875 -12569.6871 -161.6246 455747.7994 0.1524 -0.4955 SMD 2530700 -26.6255 -1.3966 -19.3175 0 0 -42.4855 PRESSURE: 2530700 -11312.7 63.3304 153.181 63.3304 -12044.8 -64.4107 144.734 -59.4785 -12933.2 GPRESSURE: 2530700 850.942 103.655 98.5259 200.626 345.187 -111.254 34.9048 -165.311 -736.659 PRESSAVG: 2530700 480.288 34.8332 177.282 34.8332 482.182 33.972 172.052 42.5347 -985.858 GPRESSAVG: 2530700 482.277 33.3726 186.084 41.7889 478.978 40.8088 173.261 44.3878 -992.341 ENERGY: 2530700 6320.0747 12240.1719 5084.6902 270.4428 -113298.4273 1029.3965 0.3836 0.0000 35457.8175 -52895.4501 310.6593 -88353.2676 -52702.2567 310.4551 -12096.9101 153.1565 456001.6347 -7.7957 -10.3619 SMD 2530800 -26.7397 -1.66125 -19.0475 0 0 -61.3175 PRESSURE: 2530800 -11779.8 95.4553 297.654 95.4553 -12207.8 211.058 285.734 222.421 -13488.5 GPRESSURE: 2530800 210.005 165.193 197.884 211.051 213.163 122.522 198.206 92.6997 -1329.55 PRESSAVG: 2530800 620.32 17.1402 157.432 17.1402 440.138 -77.1548 145.419 -68.0089 -1035.27 GPRESSAVG: 2530800 617.418 12.827 165.091 11.7501 434.825 -90.1715 146.917 -66.6612 -1033.47 ENERGY: 2530800 6416.5000 12305.4839 5043.1022 255.0469 -113109.2641 841.8395 0.6096 0.0000 35315.3967 -52931.2853 309.4115 -88246.6820 -52742.3573 310.2330 -12492.0351 -302.1284 456170.5056 8.3950 6.2568 SMD 2530900 -27.22 -1.60293 -18.8497 0 0 -75.1247 PRESSURE: 2530900 -11676 133.8 129.318 133.8 -12625.5 455.657 128.172 454.207 -13570.6 GPRESSURE: 2530900 496.92 247.778 93.4557 211.485 -102.157 459.35 193.475 336.041 -1289.68 PRESSAVG: 2530900 645.365 87.9983 127.052 87.9983 405.806 -14.9554 115.525 -6.31358 -1070.1 GPRESSAVG: 2530900 648.554 91.922 114.906 90.8499 413.481 -18.5117 113.314 -13.0918 -1071.86 ENERGY: 2530900 6487.1368 12272.6961 5004.1636 223.8186 -113146.6824 1044.0703 0.4500 0.0000 35112.0656 -53002.2813 307.6301 -88114.3469 -52819.0940 309.5945 -12624.0503 -298.3049 455491.6898 -6.3095 -3.2744 SMD 2531000 -26.5452 -1.60788 -18.5706 0 0 -94.5902 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2531000 -10528.9 -205.996 16.9424 -205.996 -11509.8 -230.623 2.00129 -217.514 -13153.3 GPRESSURE: 2531000 1642.96 -187.738 14.496 -92.9175 860.28 -141.777 103.632 -17.9557 -612.077 PRESSAVG: 2531000 659.636 70.3451 12.9717 70.3451 467.31 -41.9891 5.13365 -35.2548 -1113.01 GPRESSAVG: 2531000 660.456 72.9757 6.13542 69.217 466.454 -37.1644 5.97698 -23.1542 -1108.7 TIMING: 2531000 CPU: 58880.5, 0.0232407/step Wall: 58880.5, 0.0232407/step, 22.395 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2531000 6454.8685 12177.5965 4988.8460 250.7429 -113396.4376 1293.7447 0.9320 0.0000 35224.3988 -53005.3082 308.6143 -88229.7070 -52821.4685 310.0472 -11730.6730 630.3863 454949.4357 4.6460 6.0686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2531000 WRITING COORDINATES TO DCD FILE AT STEP 2531000 WRITING COORDINATES TO RESTART FILE AT STEP 2531000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2531000 FINISHED WRITING RESTART VELOCITIES SMD 2531100 -26.607 -1.57635 -18.8263 0 0 -76.8947 PRESSURE: 2531100 -12055.5 311.96 169.224 311.96 -12262 -360.022 148.284 -346.747 -13559.6 GPRESSURE: 2531100 237.863 91.0907 361.566 -52.1809 233.178 -191.859 381.55 -371.654 -1532.73 PRESSAVG: 2531100 658.956 49.1126 118.4 49.1126 493.997 -47.7595 99.2124 -33.8816 -1133.63 GPRESSAVG: 2531100 664.228 41.6672 129.579 42.8287 485.172 -43.0807 100.171 -36.5365 -1139.85 ENERGY: 2531100 6389.8054 12406.1270 5066.2502 282.5885 -113306.5654 1098.1325 1.1040 0.0000 35206.9291 -52855.6286 308.4612 -88062.5577 -52669.2421 309.2234 -12625.6643 -353.8958 456405.1459 6.4397 3.1840 SMD 2531200 -27.0618 -1.60148 -19.0869 0 0 -58.8552 PRESSURE: 2531200 -11758.7 237.007 14.0223 237.007 -12389.7 -123.095 -6.43746 -115.441 -13310 GPRESSURE: 2531200 636.269 -64.0884 -132.156 40.6661 313.191 3.62009 -57.9101 -94.1679 -880.828 PRESSAVG: 2531200 576.706 72.8737 137.194 72.8737 424.257 -41.6635 117.914 -28.6736 -1091.6 GPRESSAVG: 2531200 576.508 65.1114 130.859 83.4001 430.09 -42.976 124.186 -35.1287 -1092.48 ENERGY: 2531200 6420.7221 12445.1219 5004.2870 244.6644 -113246.0327 1064.1051 0.7561 0.0000 35240.3580 -52826.0181 308.7541 -88066.3761 -52647.4475 309.8575 -12486.1170 22.8775 455911.2404 -30.2126 -28.6282 SMD 2531300 -26.86 -1.73298 -19.6717 0 0 -18.2965 PRESSURE: 2531300 -11614.4 67.8772 148.891 67.8772 -11823.2 -30.4717 135.388 -19.7995 -13068.1 GPRESSURE: 2531300 507.43 145.308 104.543 223.009 635.077 -95.0328 125.96 -116.549 -872.159 PRESSAVG: 2531300 671.346 109.641 151.081 109.641 514.311 -15.9184 129.436 -6.09386 -1043.04 GPRESSAVG: 2531300 662.19 115.072 154.29 95.3067 510.33 -28.5213 116.772 -10.2315 -1042.74 ENERGY: 2531300 6357.9004 12420.0403 4997.9244 243.9105 -113533.1805 1453.4310 0.5389 0.0000 35296.4897 -52762.9452 309.2459 -88059.4350 -52581.3531 310.4832 -12168.5850 90.1161 455624.5623 47.5394 43.2584 SMD 2531400 -26.8549 -1.2139 -20.4159 0 -0 33.341 PRESSURE: 2531400 -11456.9 87.4659 246.075 87.4659 -12378.6 -147.52 243.984 -124.878 -13754.6 GPRESSURE: 2531400 409.305 99.3037 229.625 240.984 122.572 -95.154 214.602 46.9983 -1603 PRESSAVG: 2531400 685.054 63.4831 84.4558 63.4831 471.223 -3.4024 77.8203 14.0613 -1192.91 GPRESSAVG: 2531400 675.341 60.4277 81.535 75.341 477.874 5.61862 87.3441 20.5729 -1193.59 ENERGY: 2531400 6444.9961 12245.4982 4991.6162 255.6400 -113091.7590 1008.6547 1.1236 0.0000 35403.4310 -52740.7995 310.1828 -88144.2304 -52552.4379 310.6632 -12530.0118 -357.0407 456600.3461 -12.2097 -13.4590 SMD 2531500 -26.7138 -1.14719 -20.1567 0 -0 15.2631 PRESSURE: 2531500 -11010.5 -21.2415 105.459 -21.2415 -11760.2 105.499 88.7599 123.093 -12423.6 GPRESSURE: 2531500 1107.7 -73.2131 135.011 -258.968 614.854 106.31 2.05288 -33.8003 -490.6 PRESSAVG: 2531500 666.549 128.445 -2.79272 128.445 393.166 134.121 0.102059 148.414 -1005.83 GPRESSAVG: 2531500 672.684 140.408 6.90246 112.036 392.434 138.309 -3.58536 153.135 -1000.19 ENERGY: 2531500 6385.3726 12359.2532 4998.9150 238.6402 -113357.0977 1303.9252 1.0937 0.0000 35289.2759 -52780.6219 309.1827 -88069.8978 -52594.9614 309.6921 -11731.4501 410.6505 456020.1086 17.9613 21.6417 SMD 2531600 -26.5953 -0.659728 -19.8868 0 0 -3.56034 PRESSURE: 2531600 -11539.7 118.646 -236.101 118.646 -12174.4 -1.7764 -229.355 -7.8042 -13021.7 GPRESSURE: 2531600 514.59 141.583 -157.733 -110.239 20.216 14.5338 -139.812 -71.0514 -1068.05 PRESSAVG: 2531600 596.559 43.2994 -78.379 43.2994 367.481 75.5635 -88.1308 85.8764 -958.277 GPRESSAVG: 2531600 601.355 24.3716 -90.0344 48.5092 367.183 75.3022 -81.6712 78.8737 -959.268 ENERGY: 2531600 6465.0257 12218.4852 4954.1371 247.9258 -113412.9644 1350.7645 0.3319 0.0000 35379.9322 -52796.3621 309.9770 -88176.2943 -52616.7128 310.1280 -12245.2670 -177.7492 456492.2060 1.9210 3.0898 SMD 2531700 -26.2925 -1.09701 -19.7984 0 0 -9.76529 PRESSURE: 2531700 -11659.9 -169.406 -278.331 -169.406 -11496.5 -115.954 -276.571 -109.343 -13074.6 GPRESSURE: 2531700 890.453 -270.699 -191.467 -164.587 633.674 -65.5574 -279.056 -113.049 -1065.83 PRESSAVG: 2531700 578.937 73.7761 -13.1709 73.7761 370.104 -5.59522 -16.0983 -0.794201 -985.917 GPRESSAVG: 2531700 583.689 78.7 -8.23828 84.42 365.645 1.41163 -15.0336 7.38791 -985.791 ENERGY: 2531700 6359.5858 12281.6754 4987.4375 233.7896 -113485.3970 1343.0316 0.4305 0.0000 35377.6647 -52901.7818 309.9571 -88279.4465 -52716.1732 310.0400 -12077.0065 152.7660 456278.3707 -12.2920 -12.1525 SMD 2531800 -26.9417 -1.3636 -20.0874 0 -0 10.2427 PRESSURE: 2531800 -11255.4 -47.8774 -1.31561 -47.8774 -11781.3 -512.962 -7.90967 -505.176 -12671.7 GPRESSURE: 2531800 1003.8 -228.452 86.684 -33.4015 792.194 -365.774 71.4308 -359.528 -814.826 PRESSAVG: 2531800 648.394 66.8841 12.0583 66.8841 432.031 -35.5375 11.5919 -29.684 -974.102 GPRESSAVG: 2531800 636.277 76.7618 15.9867 65.6157 435.35 -41.6077 11.5447 -27.8889 -976.107 ENERGY: 2531800 6438.7864 12303.1784 5007.1160 242.2931 -112982.5897 1198.7858 0.5124 0.0000 34968.2569 -52823.6608 306.3701 -87791.9177 -52647.5818 309.4228 -11902.8075 327.0552 456525.9801 35.4410 31.8396 SMD 2531900 -27.1985 -1.85034 -19.9821 0 -0 2.8575 PRESSURE: 2531900 -11448.1 153.692 -353.283 153.692 -12010 1.51851 -353.378 22.3203 -12714.3 GPRESSURE: 2531900 810.162 -30.2742 -269.848 -12.5894 201.51 123.271 -323.223 83.5248 -984.507 PRESSAVG: 2531900 602.305 -65.5432 -8.53544 -65.5432 276.837 96.6675 -16.547 112.353 -950.205 GPRESSAVG: 2531900 604.191 -53.0913 -9.13388 -69.0024 282.713 98.7502 -23.3851 101.211 -953.756 ENERGY: 2531900 6475.4091 12314.1209 4986.8494 221.8311 -113532.0614 1237.5050 1.5560 0.0000 35370.7312 -52924.0587 309.8963 -88294.7899 -52741.5308 309.6083 -12057.4650 9.0549 455302.3304 -23.6874 -22.2842 SMD 2532000 -27.4343 -2.04487 -19.8371 0 0 -7.28692 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2532000 -11202.3 112.152 194.083 112.152 -12221.7 328.286 212.879 340.737 -12994.8 GPRESSURE: 2532000 823.183 69.7607 151.601 39.4821 90.8602 189.095 294.964 204.018 -1071.65 PRESSAVG: 2532000 743.044 1.05238 -91.5886 1.05238 239.616 30.1609 -85.7651 48.3309 -954.148 GPRESSAVG: 2532000 746.495 -8.92243 -98.2741 7.42213 234.342 29.1484 -81.0702 41.8233 -951.106 TIMING: 2532000 CPU: 58903.9, 0.0233602/step Wall: 58903.9, 0.0233602/step, 22.5037 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2532000 6408.2249 12291.5809 5011.1168 253.7935 -113315.9432 1029.3564 1.6578 0.0000 35433.7154 -52886.4975 310.4482 -88320.2129 -52705.5254 310.4149 -12139.6178 -52.5341 456840.7667 9.5044 9.9104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2532000 WRITING COORDINATES TO DCD FILE AT STEP 2532000 WRITING COORDINATES TO RESTART FILE AT STEP 2532000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2532000 FINISHED WRITING RESTART VELOCITIES SMD 2532100 -27.3158 -1.88372 -20.4825 0 -0 37.4808 PRESSURE: 2532100 -11593.6 160.606 -173.392 160.606 -12412.6 262.824 -175.31 275.019 -13242.2 GPRESSURE: 2532100 547.227 -25.421 29.8066 -3.8346 138.144 266.486 -193.876 288.663 -1018.94 PRESSAVG: 2532100 653.192 -26.557 -48.056 -26.557 304.167 117.138 -39.8896 132.773 -1005.41 GPRESSAVG: 2532100 656.827 -21.9077 -34.6475 -32.966 306.197 105.671 -52.3977 143.821 -1004.54 ENERGY: 2532100 6450.9026 12187.7284 5005.5828 255.2780 -113469.1567 1296.1175 1.4825 0.0000 35375.5530 -52896.5119 309.9386 -88272.0648 -52703.4857 309.5166 -12416.1623 -111.1888 457678.6532 -16.0154 -13.8399 SMD 2532200 -27.3086 -1.85633 -20.4947 0 -0 38.259 PRESSURE: 2532200 -11069.1 78.2809 -148.85 78.2809 -12252.6 279.378 -150.4 286.837 -13467.5 GPRESSURE: 2532200 995.262 39.8891 -122.293 154.19 -68.8967 220.802 75.7102 141.962 -1458.55 PRESSAVG: 2532200 756.375 -55.6616 88.0237 -55.6616 332.292 48.1045 89.4835 53.7246 -1083.29 GPRESSAVG: 2532200 756.179 -65.3987 79.3622 -58.5811 330.27 70.0572 101.014 50.6087 -1086.11 ENERGY: 2532200 6506.3549 12378.2053 4969.3327 248.9235 -112984.3261 808.3517 0.5187 0.0000 35177.6898 -52894.9495 308.2050 -88072.6393 -52716.2216 309.7112 -12263.0786 -177.3951 456658.4351 1.7941 0.1117 LDB: ============= START OF LOAD BALANCING ============== 58953 LDB: ============== END OF LOAD BALANCING =============== 58953 SMD 2532300 -26.843 -1.54848 -20.6619 0 -0 49.8111 PRESSURE: 2532300 -10784.6 -124.757 46.9286 -124.757 -11459 520.899 45.9491 528.439 -12818 GPRESSURE: 2532300 1228.93 -162.915 -33.9486 -35.8831 817.526 205.385 178.754 322.185 -984.743 PRESSAVG: 2532300 772.979 3.24743 79.3478 3.24743 288.045 115.148 86.5266 118.367 -1064.54 GPRESSAVG: 2532300 760.929 -2.66197 78.3511 12.7158 289.397 93.6352 85.4201 116.415 -1065.71 ENERGY: 2532300 6382.4852 12332.7923 5006.2132 259.5054 -113318.4441 1154.8423 0.4710 0.0000 35388.1199 -52794.0147 310.0487 -88182.1346 -52607.4025 310.0110 -11687.2173 353.9037 455253.1776 -1.1709 -5.1290 LDB: ============= START OF LOAD BALANCING ============== 58955.3 LDB: TIME 58955.3 LOAD: AVG 1.54012 MAX 1.59588 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25847 LDB: TIME 58955.3 LOAD: AVG 1.54012 MAX 1.59588 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25847 LDB: ============== END OF LOAD BALANCING =============== 58955.3 SMD 2532400 -27.0664 -1.51697 -20.4563 0 -0 35.4534 PRESSURE: 2532400 -11112.2 324.933 -182.859 324.933 -12207.7 199.105 -174.437 206.99 -13207.4 GPRESSURE: 2532400 725.338 107.235 81.9339 55.9275 230.34 17.9391 -13.3244 7.99088 -1258.63 PRESSAVG: 2532400 654.052 -13.7179 89.1939 -13.7179 388.94 76.8792 91.8519 87.4025 -1119.31 GPRESSAVG: 2532400 658.307 -9.95097 79.0558 -10.7951 382.402 82.5582 90.193 85.1773 -1112.91 ENERGY: 2532400 6435.2198 12271.2962 5010.6889 243.9995 -113176.6352 977.4479 0.9871 0.0000 35412.0691 -52824.9267 310.2585 -88236.9957 -52632.9184 309.8975 -12175.7660 -100.9855 456173.5484 -25.4408 -24.0677 SMD 2532500 -26.6168 -1.36342 -20.3323 0 -0 26.7696 PRESSURE: 2532500 -10875.9 59.9116 -185.647 59.9116 -12084.6 385.103 -161.577 385.094 -13473.9 GPRESSURE: 2532500 722.58 25.8825 15.0166 -65.9845 254.716 309.294 -97.3937 98.7576 -1330.93 PRESSAVG: 2532500 819.242 -35.4663 15.8399 -35.4663 199.112 64.3571 41.3502 61.3199 -1004.94 GPRESSAVG: 2532500 816.613 -23.5102 26.1736 -41.237 209.754 65.3025 32.8138 65.9275 -1004.23 ENERGY: 2532500 6387.2936 12319.0380 5002.6438 237.7149 -113331.6873 1139.6647 1.7742 0.0000 35472.0460 -52771.5122 310.7840 -88243.5582 -52576.3287 310.1005 -12144.8002 -117.8785 457046.4184 4.4707 7.3802 SMD 2532600 -27.1429 -1.50088 -20.2378 0 -0 20.1331 PRESSURE: 2532600 -11276.1 -354.548 -110.296 -354.548 -12398.5 389.377 -68.8861 381.099 -13960.1 GPRESSURE: 2532600 594.635 -181.572 -103.587 -376.409 -117.762 145.824 -185.196 281.711 -1788.18 PRESSAVG: 2532600 760.388 47.5729 -24.2243 47.5729 407.537 40.5842 5.31907 38.7262 -1133.24 GPRESSAVG: 2532600 763.727 48.44 -20.3446 46.4922 403.455 46.8909 6.37683 29.933 -1142.03 ENERGY: 2532600 6442.4953 12397.4722 4983.9572 260.4184 -113112.9072 984.1611 2.2551 0.0000 35365.6141 -52676.5337 309.8515 -88042.1478 -52490.9687 310.7574 -12544.9138 -437.1040 457937.5205 11.5614 8.3842 SMD 2532700 -26.8815 -1.57328 -20.0066 0 -0 3.9991 PRESSURE: 2532700 -10853.5 -193.073 263.189 -193.073 -11668 -201.868 282.049 -207.429 -13479.4 GPRESSURE: 2532700 878.078 54.337 85.2157 -26.3423 664.014 -74.5304 33.4517 -233.237 -1191.68 PRESSAVG: 2532700 818.766 -42.3535 -10.465 -42.3535 312.832 58.044 15.5253 54.021 -1194.4 GPRESSAVG: 2532700 817.856 -44.5106 -21.2703 -35.9885 313.055 47.9312 11.8393 65.6283 -1178.12 ENERGY: 2532700 6474.9442 12181.6040 5028.7515 256.4355 -113523.0433 1364.4907 1.4633 0.0000 35423.8186 -52791.5353 310.3615 -88215.3540 -52609.5022 310.2565 -12000.2819 116.8037 457069.2407 -20.9354 -15.7374 SMD 2532800 -26.7945 -1.45932 -19.8952 0 0 -3.81089 PRESSURE: 2532800 -10809.2 0.178705 -591.076 0.178705 -11455.4 143.094 -580.439 133.039 -12347.8 GPRESSURE: 2532800 1426.12 6.42339 -518.223 280.167 789.099 100.125 -342.97 -131.605 -262.721 PRESSAVG: 2532800 728.558 -63.007 -110.483 -63.007 362.497 51.9376 -95.952 45.9106 -1110.45 GPRESSAVG: 2532800 732.196 -68.6378 -103.908 -66.5921 361.453 64.5224 -90.8813 31.2678 -1116.35 ENERGY: 2532800 6369.1997 12197.9517 4970.9857 236.1889 -113536.0152 1446.9827 1.4188 0.0000 35489.5908 -52823.6968 310.9377 -88313.2876 -52636.4164 309.9164 -11537.4771 650.8323 456593.8736 -6.4635 -7.5670 SMD 2532900 -26.6611 -1.29982 -20.0821 0 -0 9.10993 PRESSURE: 2532900 -11261.6 230.246 41.2519 230.246 -12273.4 -288.828 49.9318 -301.839 -13249.9 GPRESSURE: 2532900 681.602 174.42 -112.091 100.225 -162.945 -81.7681 38.9747 -218.838 -1218.11 PRESSAVG: 2532900 753.311 -66.0042 -70.1061 -66.0042 367.032 -76.8047 -57.9305 -91.1178 -1092.24 GPRESSAVG: 2532900 747.186 -73.0437 -66.0182 -68.0388 363.185 -78.9536 -50.3567 -77.6952 -1091.62 ENERGY: 2532900 6403.8270 12291.0195 4958.3878 256.5553 -113315.9559 972.5320 1.7275 0.0000 35544.0296 -52887.8772 311.4147 -88431.9068 -52694.0428 309.5841 -12261.6269 -233.1508 456281.4325 9.3671 6.2503 SMD 2533000 -26.8296 -1.09477 -20.0432 0 -0 6.33905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2533000 -10969.3 -26.6664 225.307 -26.6664 -12012 147.137 246.92 129.375 -13201.2 GPRESSURE: 2533000 927.567 38.2818 341.563 34.7606 136.888 80.2284 440.217 -7.62261 -1279.54 PRESSAVG: 2533000 718.687 -30.3635 13.1959 -30.3635 344.236 19.5476 21.3881 6.58011 -963.598 GPRESSAVG: 2533000 724.358 -16.7298 7.1953 -35.3983 334.114 20.6044 24.9537 -1.77802 -959.09 TIMING: 2533000 CPU: 58927.2, 0.0233307/step Wall: 58927.2, 0.0233307/step, 22.4688 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2533000 6414.4734 12337.3407 5061.0088 273.1582 -113120.4391 990.2131 1.6647 0.0000 35151.8711 -52890.7091 307.9788 -88042.5802 -52692.0306 310.1117 -12060.8189 -71.6964 456948.9012 33.1087 33.1274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2533000 WRITING COORDINATES TO DCD FILE AT STEP 2533000 WRITING COORDINATES TO RESTART FILE AT STEP 2533000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2533000 FINISHED WRITING RESTART VELOCITIES SMD 2533100 -26.6522 -1.20621 -20.1137 0 -0 11.1683 PRESSURE: 2533100 -10520.1 -197.549 158.546 -197.549 -11610.3 -147.521 168.511 -155.563 -12918.4 GPRESSURE: 2533100 1477.85 -173.031 211.066 -194.607 795.464 -200.943 256.912 -208.865 -834.521 PRESSAVG: 2533100 823.632 -103.081 51.8214 -103.081 296.621 65.3184 74.8028 47.9104 -1030.84 GPRESSAVG: 2533100 827.993 -103.669 55.9771 -97.9153 304.91 64.7628 65.8421 46.6556 -1041.34 ENERGY: 2533100 6313.8959 12332.8386 5033.2327 248.8415 -113453.8692 1184.8799 2.4604 0.0000 35412.4650 -52925.2551 310.2620 -88337.7201 -52736.4917 309.4099 -11682.9294 479.5990 456433.2947 29.8032 30.5205 SMD 2533200 -26.7101 -1.90141 -20.1644 0 -0 14.6185 PRESSURE: 2533200 -12084 294.936 -68.6302 294.936 -12624.1 25.6572 -55.4076 20.592 -13659 GPRESSURE: 2533200 275.67 197.273 -110.548 130.058 -124.704 -61.143 -226.492 -34.048 -1637.21 PRESSAVG: 2533200 694.458 28.2785 22.6439 28.2785 360.764 138.223 33.7758 129.171 -1071.05 GPRESSAVG: 2533200 694.79 26.9586 15.9493 18.2999 361.509 136.134 28.4537 131.03 -1065.06 ENERGY: 2533200 6457.8954 12277.3620 5020.5145 244.1802 -113336.4581 1041.4135 3.5486 0.0000 35412.0686 -52879.4751 310.2585 -88291.5437 -52694.7251 309.9694 -12789.0433 -495.4160 456443.1876 -5.2748 -2.9204 SMD 2533300 -26.9075 -2.29966 -19.9138 0 0 -2.8627 PRESSURE: 2533300 -11476.3 151.693 262.426 151.693 -11733.6 62.7614 283.898 61.2668 -12929.3 GPRESSURE: 2533300 765.241 -47.6888 93.7369 208.858 678.655 134.659 161.988 0.664554 -782.04 PRESSAVG: 2533300 612.558 34.1562 3.68764 34.1562 425.415 51.9002 24.7597 47.263 -1053.71 GPRESSAVG: 2533300 609.693 19.8311 4.86023 36.6347 416.343 51.9231 25.8902 44.1877 -1044.48 ENERGY: 2533300 6529.5923 12243.0263 5035.3413 249.4840 -113601.5982 1421.0069 2.6497 0.0000 35197.3940 -52923.1036 308.3777 -88120.4976 -52739.8132 309.3267 -12046.3929 220.6186 455830.1217 -5.2461 -6.1490 SMD 2533400 -27.0992 -2.31809 -19.688 0 0 -18.619 PRESSURE: 2533400 -11787.5 191.251 364.429 191.251 -12022.9 186.983 382.527 187.316 -12607.8 GPRESSURE: 2533400 520.384 132.897 268.708 69.2728 391.272 93.5945 376.629 242.695 -724.636 PRESSAVG: 2533400 602.949 12.2223 95.4639 12.2223 363.26 94.296 116.898 94.622 -1007.18 GPRESSAVG: 2533400 601.906 30.6817 95.0377 12.5421 367.174 84.3932 121.835 109.965 -1023.31 ENERGY: 2533400 6429.3451 12257.7323 5043.7119 265.9562 -113349.9684 1287.4889 2.0450 0.0000 35150.3865 -52913.3026 307.9658 -88063.6891 -52728.5241 308.6756 -12139.4349 62.3402 455667.0536 -13.6558 -18.0769 SMD 2533500 -27.0758 -2.30194 -19.8037 0 0 -10.6517 PRESSURE: 2533500 -11208.9 190.645 318.379 190.645 -11918.7 -203.183 326.476 -208.99 -13208.6 GPRESSURE: 2533500 1086.17 -50.1133 118.818 160.695 446.652 -51.8924 359.414 27.0243 -1178.07 PRESSAVG: 2533500 650.261 33.1312 188.736 33.1312 374.023 54.1591 199.045 55.004 -1016.19 GPRESSAVG: 2533500 655.438 25.8349 188.522 36.369 374.146 66.1199 205.412 41.6084 -1013.13 ENERGY: 2533500 6423.3729 12234.8015 5042.4734 248.2729 -113657.3706 1472.9342 2.1366 0.0000 35277.1521 -52956.2270 309.0765 -88233.3791 -52763.4326 309.6700 -12112.0709 118.2500 455443.4929 2.6978 5.4840 SMD 2533600 -27.1742 -2.2011 -19.6373 0 0 -22.2843 PRESSURE: 2533600 -11699.2 -20.1565 101.58 -20.1565 -12351.5 196.973 106.11 193.703 -12995.7 GPRESSURE: 2533600 451.953 -156.432 5.57613 101.813 50.1382 -33.9423 168.385 108.628 -1108.24 PRESSAVG: 2533600 756.812 102.661 42.5938 102.661 418.386 56.1299 44.9152 51.9809 -1142.99 GPRESSAVG: 2533600 759.74 102.057 38.8533 105.315 420.928 46.9624 35.1697 49.7999 -1144.96 ENERGY: 2533600 6417.9698 12181.8427 5018.4995 235.9760 -113499.6035 1231.8916 1.8270 0.0000 35373.0892 -53038.5078 309.9170 -88411.5969 -52844.3218 309.3907 -12348.7998 -202.0478 455496.8922 10.7344 11.9012 SMD 2533700 -27.2264 -2.08358 -19.6418 0 0 -22.0377 PRESSURE: 2533700 -11617.8 110.781 23.5726 110.781 -11780.1 221.005 34.3079 216.979 -12921.4 GPRESSURE: 2533700 702.557 18.2356 250.304 8.10408 466.858 173.663 71.3035 228.833 -1232.61 PRESSAVG: 2533700 668.282 45.6457 73.9315 45.6457 425.989 56.7986 81.6657 49.941 -1131.34 GPRESSAVG: 2533700 663.54 43.4637 78.0195 38.4801 427.63 55.837 93.2581 54.0626 -1131.07 ENERGY: 2533700 6423.8314 12291.5414 5028.4257 241.5685 -113619.5521 1350.7537 0.6165 0.0000 35267.6836 -53015.1313 308.9935 -88282.8149 -52825.8494 308.9472 -12106.4440 -21.0659 456229.8279 -12.3555 -13.3013 SMD 2533800 -27.022 -2.0647 -19.7764 0 0 -12.7539 PRESSURE: 2533800 -11386.7 180.646 39.8064 180.646 -11600.8 270.913 47.634 271.796 -13221 GPRESSURE: 2533800 1108.79 17.0126 109.991 87.8991 761.633 301.376 143.201 249.915 -934.6 PRESSAVG: 2533800 749.931 158.226 65.4422 158.226 459.001 0.138945 76.5193 -1.45727 -1184.75 GPRESSAVG: 2533800 746.838 159.653 70.4212 166.319 455.81 14.6467 65.5049 6.34458 -1176.91 ENERGY: 2533800 6389.1508 12221.9495 5029.1958 244.5943 -113708.2822 1488.9883 0.4282 0.0000 35319.4628 -53014.5125 309.4472 -88333.9753 -52825.3561 309.0838 -12069.5214 311.9419 455749.7174 8.0598 8.5783 SMD 2533900 -26.8502 -1.99033 -19.6915 0 0 -18.723 PRESSURE: 2533900 -11881.6 192.16 -107.218 192.16 -12056.1 -68.6453 -90.4155 -76.5842 -12855.3 GPRESSURE: 2533900 438.251 293.674 -3.54142 415.079 406.629 -48.0266 119.649 -93.3821 -865.914 PRESSAVG: 2533900 719.435 31.5123 69.0959 31.5123 347.81 -27.2976 78.2941 -28.8184 -1189 GPRESSAVG: 2533900 719.139 39.1219 70.9192 34.8923 361.635 -33.0205 75.3677 -30.7635 -1204.25 ENERGY: 2533900 6410.2758 12303.4309 5008.4030 261.6434 -113636.5157 1415.1892 1.9488 0.0000 35183.9266 -53051.6979 308.2597 -88235.6245 -52866.0877 309.3468 -12264.3174 -7.0116 456502.9124 -40.5863 -41.1600 SMD 2534000 -27.0209 -2.04068 -19.6247 0 0 -23.4339 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2534000 -11189 32.2617 -241.494 32.2617 -11713.5 97.2401 -226.651 99.0038 -13194.4 GPRESSURE: 2534000 560.158 209.663 -101.464 154.444 697.225 130.002 25.3339 80.8586 -1160.38 PRESSAVG: 2534000 610.062 88.1343 -9.31034 88.1343 513.829 28.1987 4.38845 23.0414 -1180.8 GPRESSAVG: 2534000 609.217 87.6321 -17.8285 92.1709 504.133 23.9915 13.6536 19.0271 -1176.65 TIMING: 2534000 CPU: 58950.6, 0.0234234/step Wall: 58950.6, 0.0234234/step, 22.5515 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2534000 6464.4144 12365.6620 5021.9250 249.0332 -113506.6068 1225.0968 0.7539 0.0000 35124.8894 -53054.8322 307.7424 -88179.7216 -52869.4238 308.5964 -12032.2636 32.3361 456324.0074 -18.9713 -21.0993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2534000 WRITING COORDINATES TO DCD FILE AT STEP 2534000 WRITING COORDINATES TO RESTART FILE AT STEP 2534000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2534000 FINISHED WRITING RESTART VELOCITIES SMD 2534100 -26.6419 -2.00784 -19.4497 0 0 -35.6649 PRESSURE: 2534100 -11564.9 14.0535 88.0636 14.0535 -12400.9 374.446 92.9325 380.602 -13189.4 GPRESSURE: 2534100 497.167 124.068 178.588 43.6597 -25.176 217.737 45.6349 158.468 -964.845 PRESSAVG: 2534100 708.534 162.142 5.733 162.142 312.051 35.0862 14.1828 40.127 -977.833 GPRESSAVG: 2534100 707.548 151.157 7.99453 149.385 325.078 28.095 17.3607 36.6601 -969.444 ENERGY: 2534100 6478.3321 12242.0429 4990.9540 256.3962 -113393.8536 1216.5074 0.4526 0.0000 35096.0737 -53113.0947 307.4900 -88209.1683 -52927.6156 307.9519 -12385.0521 -164.2847 455610.7548 14.2508 21.0604 SMD 2534200 -26.6831 -1.32839 -19.5106 0 0 -31.5043 PRESSURE: 2534200 -11134.4 84.8061 -44.933 84.8061 -12130.8 45.9339 -33.9349 36.4492 -13463.6 GPRESSURE: 2534200 664.496 -63.7149 -108.401 -63.1246 211.994 -36.8649 -5.99085 167.746 -1271.43 PRESSAVG: 2534200 804.341 41.4799 2.48951 41.4799 293.488 90.4401 8.43601 89.9734 -1085.41 GPRESSAVG: 2534200 809.841 47.49 11.4063 37.8034 284.282 100.312 -3.66544 86.997 -1084.27 ENERGY: 2534200 6495.6971 12310.1505 5003.4403 247.0426 -113228.1027 1136.5306 0.7037 0.0000 35007.0533 -53027.4846 306.7100 -88034.5379 -52843.2836 308.1387 -12242.9260 -131.6451 456458.5245 4.1399 3.2856 SMD 2534300 -26.8601 -1.095 -19.5817 0 0 -26.6281 PRESSURE: 2534300 -11451.4 550.939 269.138 550.939 -11721.4 -127.13 272.928 -141.063 -13115.7 GPRESSURE: 2534300 475.675 283.333 95.399 341.736 615.53 -25.4645 119.07 -10.1577 -1174.71 PRESSAVG: 2534300 749.479 136.557 30.5645 136.557 378.596 123.208 41.7452 110.332 -1048.18 GPRESSAVG: 2534300 746.229 126.395 28.019 139.389 370.335 135.691 45.175 120.382 -1046.98 ENERGY: 2534300 6364.9350 12285.3862 5056.3929 241.1829 -113174.8716 1104.8417 1.7965 0.0000 35170.1023 -52950.2342 308.1386 -88120.3365 -52761.1853 308.8297 -12096.1468 -27.8353 456724.0693 26.6316 23.1952 SMD 2534400 -26.8337 -1.30893 -19.283 0 0 -47.4509 PRESSURE: 2534400 -11290.5 448.507 -95.2285 448.507 -11812.9 -163.549 -99.6601 -171.022 -12898.3 GPRESSURE: 2534400 690.258 72.8466 -153.425 97.7714 205.722 -140.522 -122.188 -169.415 -1170.79 PRESSAVG: 2534400 775.793 52.6634 -11.0519 52.6634 294.843 44.2839 -14.8565 36.9252 -1112.81 GPRESSAVG: 2534400 777.297 61.2376 -4.76028 59.6635 296.933 35.2202 -17.0548 33.8936 -1117.74 ENERGY: 2534400 6362.3376 12285.8204 5037.4113 257.0689 -113278.7280 1068.4761 2.0436 0.0000 35295.4065 -52970.1635 309.2364 -88265.5700 -52787.8964 309.7478 -12000.5404 -91.6040 456107.7331 -14.0563 -14.5036 SMD 2534500 -26.3355 -1.90944 -18.7777 0 0 -82.6289 PRESSURE: 2534500 -10845 259.429 -342.967 259.429 -11480.4 -126.605 -349.224 -134.741 -12933.1 GPRESSURE: 2534500 1280.69 -222.829 -184.543 107.2 664.622 -138.935 -289.301 -34.013 -1015.6 PRESSAVG: 2534500 856.631 61.5444 -22.6534 61.5444 340.289 -105.922 -29.3125 -113.999 -1149.88 GPRESSAVG: 2534500 855.206 59.8764 -28.7434 55.9607 346.783 -111.392 -16.7833 -108.738 -1147.8 ENERGY: 2534500 6455.9043 12267.2418 4961.5293 257.4935 -113419.8419 1318.5928 1.8084 0.0000 35087.8700 -53069.4018 307.4181 -88157.2718 -52890.4251 309.1627 -11752.8552 309.9032 455307.7611 15.6802 18.0634 SMD 2534600 -26.3449 -2.0078 -18.7982 0 0 -81.2799 PRESSURE: 2534600 -12024.6 91.3026 144.576 91.3026 -11533.4 78.5628 150.42 67.0809 -13418.5 GPRESSURE: 2534600 272.35 -112.435 4.27131 51.3886 542.632 26.7837 191.923 78.8169 -1247.73 PRESSAVG: 2534600 776.521 25.0432 68.7073 25.0432 471.97 7.5125 68.4597 -3.10265 -1224.15 GPRESSAVG: 2534600 778.533 24.8172 64.5784 30.2817 469.89 7.58103 59.2962 -12.338 -1220.99 ENERGY: 2534600 6436.6865 12286.5889 4980.5839 264.5562 -113283.4660 1165.2815 1.3023 0.0000 34994.4423 -53154.0244 306.5995 -88148.4667 -52974.7027 308.4053 -12325.5154 -144.2478 455817.1435 8.1141 9.1430 SMD 2534700 -26.6282 -1.69696 -18.1668 0 0 -125.214 PRESSURE: 2534700 -11605.6 307.489 300.078 307.489 -11897.9 304.332 309.254 292.92 -13449 GPRESSURE: 2534700 637.263 196.497 79.4828 140.192 345.985 341.99 151.627 454.294 -1154.27 PRESSAVG: 2534700 737.468 85.0454 31.1543 85.0454 394.484 13.4637 34.821 3.98022 -1153.31 GPRESSAVG: 2534700 734.764 81.3792 37.8671 89.7728 400.065 14.464 35.1791 14.0616 -1153.3 ENERGY: 2534700 6410.9931 12203.9390 4997.9878 265.1374 -113142.2221 1131.3524 1.5073 0.0000 35014.4014 -53116.9035 306.7744 -88131.3050 -52930.9754 308.7208 -12317.4966 -57.0066 456177.0959 -7.1211 -6.1572 SMD 2534800 -26.2183 -2.04174 -19.008 0 0 -66.8364 PRESSURE: 2534800 -11654.3 -363.401 228.683 -363.401 -11789.8 -365.398 229.279 -381.609 -13737.3 GPRESSURE: 2534800 805.634 -228.157 -58.3516 -448.842 625.359 -93.2205 120.279 -83.9302 -1239 PRESSAVG: 2534800 690.844 -13.8349 -33.0424 -13.8349 424.571 12.9506 -27.8405 -0.625817 -1110.83 GPRESSAVG: 2534800 693.267 -1.4279 -34.4455 -10.9114 428.054 24.5425 -30.3104 -3.68817 -1113.66 ENERGY: 2534800 6389.9610 12242.5115 5032.9179 262.0669 -113566.6473 1255.3503 1.8986 0.0000 35167.4067 -53214.5343 308.1149 -88381.9410 -53026.2975 308.5527 -12393.7857 63.9970 455056.1196 1.5275 2.5536 SMD 2534900 -26.7227 -1.51002 -19.186 0 0 -54.5438 PRESSURE: 2534900 -12059.3 183.558 -147.635 183.558 -11920.1 -46.8066 -137.004 -60.5072 -13798.6 GPRESSURE: 2534900 388.055 326.425 -145.522 135.842 409.472 129.154 42.9849 99.7337 -1201.09 PRESSAVG: 2534900 640.897 109.554 5.12882 109.554 401.786 29.0715 8.56669 14.5195 -1109.27 GPRESSAVG: 2534900 641.614 115.824 2.79507 101.872 388.664 16.0998 20.7056 8.54224 -1108.06 ENERGY: 2534900 6510.9960 12068.5754 5008.0795 241.1407 -113530.2572 1188.5924 1.6652 0.0000 35233.4642 -53277.7437 308.6937 -88511.2079 -53095.0060 309.1767 -12592.6674 -134.5211 454726.9623 -22.1941 -25.9269 SMD 2535000 -26.8551 -1.35145 -19.0802 0 0 -61.964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2535000 -11821.2 104.423 -129.245 104.423 -11836.7 26.1612 -131.475 10.5629 -13284.4 GPRESSURE: 2535000 202.905 -109.969 -281.516 159.857 127.899 -11.9826 -214.794 170.735 -1393.8 PRESSAVG: 2535000 741.929 168.554 56.5966 168.554 384.03 82.5909 55.5657 69.6862 -1084.93 GPRESSAVG: 2535000 744.785 147.972 64.2604 164.619 385.964 82.1933 39.9851 67.4848 -1087.34 TIMING: 2535000 CPU: 58973.9, 0.023307/step Wall: 58973.9, 0.023307/step, 22.433 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2535000 6416.3863 12308.6490 4963.2092 245.9528 -113060.3332 944.9472 1.5399 0.0000 34954.0680 -53225.5809 306.2458 -88179.6489 -53041.7833 307.8126 -12314.1162 -354.3330 456304.9025 13.6754 14.4715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2535000 WRITING COORDINATES TO DCD FILE AT STEP 2535000 WRITING COORDINATES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART VELOCITIES SMD 2535100 -26.5913 -1.62868 -18.9401 0 0 -71.7638 PRESSURE: 2535100 -11580.5 74.1979 -299.655 74.1979 -12473.4 269.741 -311.806 252.292 -13464.5 GPRESSURE: 2535100 730.79 85.2895 -192.759 313.091 -92.5454 307.344 -171.797 76.7997 -1287.11 PRESSAVG: 2535100 705.614 194.259 7.44257 194.259 460.055 61.5873 -7.03562 42.8014 -1107.42 GPRESSAVG: 2535100 701.042 207.568 -6.37116 192.977 456.053 55.5965 -0.423526 54.9469 -1113.91 ENERGY: 2535100 6427.7601 12133.4479 5024.7296 229.4246 -113071.5651 1008.6827 1.5768 0.0000 35083.7258 -53162.2176 307.3818 -88245.9433 -52974.6977 308.0882 -12506.1278 -216.2882 455971.7734 19.4163 14.3943 SMD 2535200 -26.385 -1.66466 -19.2955 0 0 -47.1422 PRESSURE: 2535200 -11384.5 188.181 -46.9569 188.181 -12512.4 236.799 -65.2562 208.3 -13568.7 GPRESSURE: 2535200 937.108 257.885 -96.8121 213.965 -0.913673 63.5642 -11.1477 134.112 -1192.59 PRESSAVG: 2535200 691.684 171.947 -20.3944 171.947 456.114 39.7066 -36.493 17.7476 -1057.62 GPRESSAVG: 2535200 694.162 174.601 -7.61542 172.42 463.63 41.7955 -38.9766 15.641 -1061.28 ENERGY: 2535200 6432.9568 12245.2104 5012.0787 262.0519 -113359.2806 1057.4705 3.7123 0.0000 35205.1843 -53140.6158 308.4459 -88345.8001 -52955.3206 308.8743 -12488.5092 -85.4638 454440.8624 30.0598 32.1709 SMD 2535300 -26.7579 -1.42316 -19.4962 0 0 -33.2688 PRESSURE: 2535300 -11570.7 326.678 120.975 326.678 -11897.8 394.224 94.4937 368.248 -13337.7 GPRESSURE: 2535300 485.655 230.705 -32.3815 226.709 212.42 176.277 -69.2643 48.9223 -1191.65 PRESSAVG: 2535300 700.603 117.562 51.0953 117.562 349.224 124.777 32.0218 95.9568 -1045.59 GPRESSAVG: 2535300 694.302 113.362 40.0614 120.642 348.937 121.062 38.1014 94.1394 -1033.63 ENERGY: 2535300 6432.6248 12228.5422 5058.7734 232.6320 -113402.2753 1110.2797 3.8673 0.0000 35208.8503 -53126.7055 308.4780 -88335.5558 -52944.2563 309.2123 -12268.7365 -164.5253 454846.4731 1.4141 3.2019 SMD 2535400 -26.8092 -1.77406 -19.8496 0 0 -8.78437 PRESSURE: 2535400 -11738.4 51.8942 -220.036 51.8942 -12348.1 67.1981 -229.409 33.5279 -13059 GPRESSURE: 2535400 485.141 134.664 -102.787 62.8293 -92.5118 342.502 -154.194 154.056 -915.074 PRESSAVG: 2535400 716.343 24.9727 -59.1338 24.9727 331.661 70.145 -76.7791 41.4756 -1050.73 GPRESSAVG: 2535400 718.091 18.2187 -49.3401 24.2994 335.38 80.588 -87.3397 42.394 -1046.87 ENERGY: 2535400 6458.1410 12289.9391 5082.2692 250.0464 -113455.2630 1263.3002 3.5231 0.0000 35008.1091 -53099.9348 306.7193 -88108.0439 -52919.2878 309.2157 -12381.8402 -174.1486 456307.0037 -0.9102 2.2005 SMD 2535500 -26.7976 -2.08259 -19.7018 0 0 -19.1195 PRESSURE: 2535500 -11818.4 -131.245 69.7232 -131.245 -11870.9 -122.366 67.369 -156.755 -13438 GPRESSURE: 2535500 503.881 -40.0308 -8.26482 -317.075 370.589 16.4419 45.1848 -44.4993 -1083.03 PRESSAVG: 2535500 676.176 21.1412 -6.88035 21.1412 304.478 -16.1662 -14.3501 -48.6788 -1106.33 GPRESSAVG: 2535500 684.069 18.2111 -5.85769 26.444 303.487 -13.805 -6.89134 -42.1819 -1106.98 ENERGY: 2535500 6353.8432 12234.0752 5023.5220 240.6902 -113347.3497 1122.2922 4.2240 0.0000 35231.7634 -53136.9395 308.6788 -88368.7029 -52946.6056 308.3898 -12375.7757 -69.5213 455156.3965 -41.8904 -39.8090 SMD 2535600 -27.0635 -2.47092 -19.5489 0 0 -29.8107 PRESSURE: 2535600 -11214.6 303.426 -139.232 303.426 -12201.8 -11.5047 -142.169 -49.432 -13197.4 GPRESSURE: 2535600 813.852 156.575 114.746 205.605 183.465 -41.7687 -39.6738 25.9668 -1271.62 PRESSAVG: 2535600 701.236 -13.6612 -60.2364 -13.6612 372.29 24.5042 -60.9925 -12.4641 -1077.47 GPRESSAVG: 2535600 696.838 -1.1604 -69.3998 -16.0282 367.678 15.6352 -61.0379 -5.51902 -1084.6 ENERGY: 2535600 6420.6466 12092.6901 5000.9589 232.1499 -113217.6250 1090.0283 4.6410 0.0000 35168.0042 -53208.5060 308.1202 -88376.5102 -53026.7291 308.1507 -12204.5950 -91.4348 455856.7445 -1.3146 -6.6947 SMD 2535700 -27.1175 -2.46886 -19.8024 0 0 -12.2694 PRESSURE: 2535700 -11460.4 -135.46 234.49 -135.46 -11631.6 -289.895 249.369 -328.427 -13445.7 GPRESSURE: 2535700 603.624 -120.78 136.094 -119.419 789.232 -81.7235 291.152 -163.997 -1281.48 PRESSAVG: 2535700 612.765 -23.1626 -55.122 -23.1626 478.68 -97.3519 -45.9758 -134.047 -1114.42 GPRESSAVG: 2535700 608.139 -34.3851 -53.7576 -16.0092 474.129 -86.1291 -42.3863 -141.489 -1109.31 ENERGY: 2535700 6374.0078 12241.8386 5029.0413 245.7339 -113594.5454 1375.0496 4.4268 0.0000 35069.0009 -53255.4465 307.2528 -88324.4474 -53067.8157 308.4646 -12179.2201 37.1267 456271.9959 -7.6584 -9.0132 SMD 2535800 -26.8164 -2.22992 -19.3179 0 0 -46.0046 PRESSURE: 2535800 -11396.4 -491.896 -16.6823 -491.896 -11427.2 -152.707 -10.986 -188.95 -13170.8 GPRESSURE: 2535800 1025.28 -195.232 -121.004 -248.182 988.838 184.726 178.038 -110.401 -947.94 PRESSAVG: 2535800 771.473 -12.3753 27.6002 -12.3753 448.504 -36.3565 39.2931 -75.2841 -1178.14 GPRESSAVG: 2535800 774.023 -6.97517 32.1289 -25.3045 451.888 -40.5609 40.3924 -82.023 -1176.51 ENERGY: 2535800 6443.4945 12039.7032 4971.2672 246.8909 -113555.9653 1266.7332 4.7956 0.0000 35312.7582 -53270.3225 309.3884 -88583.0807 -53086.4626 308.6997 -11998.1531 355.3936 456369.5069 13.9440 16.4683 SMD 2535900 -26.843 -2.35542 -19.4485 0 0 -36.9986 PRESSURE: 2535900 -11711.8 -80.4295 -360.941 -80.4295 -11698.9 -405.529 -359.492 -432.888 -13664.7 GPRESSURE: 2535900 426.681 85.7816 -45.1493 -14.8011 374.377 -145.011 -42.3066 -126.661 -1454.93 PRESSAVG: 2535900 597.821 7.21012 -49.1166 7.21012 559.144 -124.071 -45.4368 -157.549 -1141.41 GPRESSAVG: 2535900 593.526 9.03134 -40.9042 14.0516 554.022 -121.653 -47.6901 -161.595 -1147.02 ENERGY: 2535900 6387.3436 12201.6667 4963.1420 235.4641 -113614.3252 1326.9244 3.1797 0.0000 35167.1847 -53329.4198 308.1130 -88496.6045 -53144.6795 308.4841 -12358.4625 -217.9577 456910.3396 5.1849 0.1767 SMD 2536000 -27.253 -2.32486 -19.2096 0 0 -53.6673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2536000 -12137.8 387.263 -106.019 387.263 -11779.4 -432.728 -106.309 -451.743 -13034.1 GPRESSURE: 2536000 277.131 341.5 107.798 237.316 398.805 -246.426 48.4484 -361.47 -938.057 PRESSAVG: 2536000 516.577 -9.75237 -54.815 -9.75237 519.099 -86.8822 -56.2068 -113.882 -989.218 GPRESSAVG: 2536000 524.205 -10.1322 -67.9366 -17.8496 522.475 -85.7662 -59.4742 -108.404 -990.961 TIMING: 2536000 CPU: 58997.3, 0.0233303/step Wall: 58997.3, 0.0233303/step, 22.449 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2536000 6372.8752 12109.3256 5053.6751 271.0424 -113626.2405 1309.7802 2.1665 0.0000 35171.0879 -53336.2877 308.1472 -88507.3756 -53147.7482 308.1679 -12317.1018 -87.3736 456417.6798 15.4858 18.5733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2536000 WRITING COORDINATES TO DCD FILE AT STEP 2536000 WRITING COORDINATES TO RESTART FILE AT STEP 2536000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2536000 FINISHED WRITING RESTART VELOCITIES SMD 2536100 -27.1556 -2.12071 -19.1136 0 0 -60.4035 PRESSURE: 2536100 -11340.6 -61.9315 -274.511 -61.9315 -11571.3 -308.39 -274.014 -327.388 -12496.4 GPRESSURE: 2536100 956.258 141.605 -211.966 -96.2711 720.847 -187.335 -43.0059 -156.099 -587.113 PRESSAVG: 2536100 545.771 -27.0866 -31.8312 -27.0866 543.766 -28.7232 -29.9606 -48.7256 -1106.91 GPRESSAVG: 2536100 546.296 -26.8757 -33.7626 -16.6334 551.417 -33.4617 -14.185 -48.4716 -1100.37 ENERGY: 2536100 6306.8877 12364.9204 5036.4071 226.9352 -113866.6192 1442.3064 1.9011 0.0000 35091.6170 -53395.6442 307.4509 -88487.2612 -53209.4669 308.8616 -11802.7467 363.3305 455230.7515 -5.7922 -0.8842 SMD 2536200 -26.9248 -2.78144 -18.9324 0 0 -73.0615 PRESSURE: 2536200 -12211.2 -261.292 133.722 -261.292 -11791.7 297.46 157.398 275.441 -13142.4 GPRESSURE: 2536200 224.592 -12.6714 30.2228 -198.575 251.026 275.418 348.526 63.9399 -1263.08 PRESSAVG: 2536200 640.324 -56.5091 -74.5981 -56.5091 451.192 -54.6704 -65.7099 -75.7995 -1162.88 GPRESSAVG: 2536200 639.884 -56.7829 -69.1139 -68.2208 443.449 -60.5774 -71.5738 -78.5768 -1158.64 ENERGY: 2536200 6346.6284 12187.5217 5015.7769 244.1362 -113165.4288 990.6460 3.4728 0.0000 35034.2593 -53342.9876 306.9484 -88377.2469 -53155.8019 308.1862 -12381.7719 -262.4874 456153.5565 -23.7869 -25.1018 LDB: ============= START OF LOAD BALANCING ============== 59046.4 LDB: ============== END OF LOAD BALANCING =============== 59046.4 SMD 2536300 -26.8122 -2.63508 -18.7979 0 0 -82.4815 PRESSURE: 2536300 -11557.9 -309.442 38.2144 -309.442 -11893.4 -359.791 65.8566 -382.752 -13651.1 GPRESSURE: 2536300 625.505 -76.401 -17.5259 -124.879 550.766 -110.281 122.83 -209.943 -1586.51 PRESSAVG: 2536300 579.501 -25.1563 -7.99901 -25.1563 474.421 18.9401 20.3127 -3.2619 -1076.98 GPRESSAVG: 2536300 579.407 -21.2184 -8.84275 -26.924 470.902 24.7039 13.3543 -0.598159 -1078.58 ENERGY: 2536300 6394.5260 12141.2762 4968.6941 234.2105 -113672.4317 1427.7154 3.1198 0.0000 35191.5561 -53311.3336 308.3265 -88502.8897 -53133.6899 308.0587 -12367.4858 -136.7478 456076.6571 -7.6849 -9.4232 LDB: ============= START OF LOAD BALANCING ============== 59048.7 LDB: TIME 59048.7 LOAD: AVG 1.55207 MAX 1.5949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26954 LDB: TIME 59048.7 LOAD: AVG 1.55207 MAX 1.5949 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26954 LDB: ============== END OF LOAD BALANCING =============== 59048.7 SMD 2536400 -26.8486 -2.65838 -18.1663 0 0 -126.434 PRESSURE: 2536400 -11126.2 -141.468 -80.0321 -141.468 -12068.5 -238.983 -71.2419 -265.781 -13555.1 GPRESSURE: 2536400 949.742 -127.408 -41.5585 -164.616 430.303 -113.461 13.6883 144.331 -1350.79 PRESSAVG: 2536400 725.921 -66.7074 -52.8284 -66.7074 510.065 -9.45327 -34.7977 -36.3646 -1158.21 GPRESSAVG: 2536400 717.75 -76.7521 -55.7132 -69.1104 517.678 -0.0514034 -37.2129 -39.0185 -1155.62 ENERGY: 2536400 6365.4550 12202.8288 5000.8777 248.3451 -113628.9291 1309.6516 2.4291 0.0000 35165.1926 -53334.1491 308.0955 -88499.3418 -53152.1421 308.4517 -12249.9285 9.7511 455668.8021 25.9245 26.6040 SMD 2536500 -27.1501 -2.87767 -17.7872 0 0 -152.842 PRESSURE: 2536500 -11940.3 161.156 -220.98 161.156 -11649.2 1.37669 -202.392 -24.623 -13292.3 GPRESSURE: 2536500 371.255 -85.3376 -155.717 146.338 438.444 144.03 -50.6327 58.3477 -1229.06 PRESSAVG: 2536500 680.805 -1.80189 -39.8923 -1.80189 466.062 -28.179 -22.3264 -53.669 -1137.33 GPRESSAVG: 2536500 686.164 -1.23624 -30.9924 5.1874 458.419 -43.584 -18.5282 -53.382 -1138.85 ENERGY: 2536500 6398.3988 12198.8399 5029.4351 248.8962 -113842.3320 1494.8978 2.3764 0.0000 35137.2190 -53332.2687 307.8505 -88469.4877 -53157.1306 308.6420 -12293.9408 -139.7873 456467.2918 3.1789 1.9121 SMD 2536600 -27.3291 -2.67588 -17.8244 0 0 -150.328 PRESSURE: 2536600 -11601.6 153.58 125.618 153.58 -11648.3 -8.3266 146.796 -29.6749 -12957.4 GPRESSURE: 2536600 868.576 -77.1844 12.3188 122.454 742.373 -4.68939 4.16407 -41.6361 -762.149 PRESSAVG: 2536600 671.989 -61.6591 22.6801 -61.6591 518.614 74.3307 43.2638 52.8402 -1164.35 GPRESSAVG: 2536600 677.377 -64.8985 17.0689 -63.4387 527.778 79.4588 37.3763 37.4262 -1168.05 ENERGY: 2536600 6407.0808 12233.9158 4975.6570 233.1391 -113875.3098 1500.6164 1.1094 0.0000 35120.8440 -53402.9471 307.7070 -88523.7911 -53220.7827 308.7446 -12069.0885 282.9334 455932.1828 8.7509 12.3666 SMD 2536700 -27.2427 -2.60962 -18.2652 0 0 -119.765 PRESSURE: 2536700 -11707.7 -37.7508 -335.103 -37.7508 -11472.4 -84.6767 -317.236 -114.57 -13502 GPRESSURE: 2536700 579.468 -70.0255 -212.863 -261.5 537.272 -128.924 -246.273 104.344 -1212.95 PRESSAVG: 2536700 733.641 22.3804 -50.8214 22.3804 322.254 10.5118 -32.1302 -18.0541 -1065.41 GPRESSAVG: 2536700 729.861 34.7687 -62.6409 24.2793 318.021 5.8022 -23.9275 10.3057 -1073.22 ENERGY: 2536700 6284.6036 12275.4336 5060.5890 241.1307 -113752.6778 1519.5761 2.0137 0.0000 35018.2323 -53351.0988 306.8080 -88369.3311 -53161.8062 307.6137 -12227.3762 -32.0688 457609.7884 -3.1726 -8.4468 SMD 2536800 -26.9157 -2.52689 -18.4861 0 0 -104.491 PRESSURE: 2536800 -11879.5 152.556 -383.913 152.556 -11727.1 -164.312 -371.344 -193.626 -13247.1 GPRESSURE: 2536800 536.756 -96.7307 -160.49 6.57232 460.31 40.7447 -241.424 -55.1307 -1097.24 PRESSAVG: 2536800 650.501 -15.0854 -23.798 -15.0854 448.813 -31.83 -13.2989 -61.2218 -1092.28 GPRESSAVG: 2536800 648.052 -13.3238 -12.7783 -7.64647 449.163 -20.9913 -17.6753 -71.7106 -1083.98 ENERGY: 2536800 6465.9256 12149.1626 4943.8803 255.4037 -113887.4469 1557.9015 3.4586 0.0000 35127.5770 -53384.1376 307.7660 -88511.7146 -53205.7943 308.6798 -12284.5629 -33.3914 457277.6774 2.3455 4.4115 SMD 2536900 -26.543 -2.40757 -19.2562 0 0 -51.052 PRESSURE: 2536900 -11655.7 280.058 -136.383 280.058 -12059.6 -189.088 -129.942 -213.951 -12899.3 GPRESSURE: 2536900 830.565 155.699 -69.2428 203.03 421.503 -164.034 27.8539 -206.046 -885.467 PRESSAVG: 2536900 667.172 29.1104 4.24265 29.1104 374.221 -3.77839 11.2781 -31.6323 -959.287 GPRESSAVG: 2536900 666.837 34.5561 6.69851 26.1522 379.018 -7.80104 23.8584 -30.0975 -962.778 ENERGY: 2536900 6329.5093 12226.9371 5030.1582 254.8932 -113925.3181 1495.8396 2.0289 0.0000 35131.6756 -53454.2761 307.8019 -88585.9517 -53273.6037 308.1179 -12204.8703 122.2004 456012.2896 27.3691 27.6926 SMD 2537000 -26.5414 -2.20121 -19.2629 0 0 -50.6577 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2537000 -11766.7 119.21 -291.524 119.21 -11469.7 -221.31 -288.146 -234.257 -12983.6 GPRESSURE: 2537000 605.78 255.912 -110.564 230.913 533.056 -188.651 -262.895 -231.272 -934.396 PRESSAVG: 2537000 388.281 156.47 -37.088 156.47 479.816 150.705 -31.5231 132.503 -928.111 GPRESSAVG: 2537000 383.306 151.969 -32.7338 149.194 485.936 151.323 -40.6869 120.06 -926.871 TIMING: 2537000 CPU: 59020.6, 0.0233042/step Wall: 59020.6, 0.0233042/step, 22.4173 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2537000 6374.8264 12299.0028 4975.9094 240.4713 -113843.6017 1430.0816 1.7985 0.0000 35045.1550 -53476.3567 307.0439 -88521.5117 -53288.3460 308.0877 -12073.3151 68.1468 455643.7847 -20.0046 -19.2098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2537000 WRITING COORDINATES TO DCD FILE AT STEP 2537000 WRITING COORDINATES TO RESTART FILE AT STEP 2537000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2537000 FINISHED WRITING RESTART VELOCITIES SMD 2537100 -26.7439 -2.49295 -18.7565 0 0 -85.9124 PRESSURE: 2537100 -11655.8 307.468 367.118 307.468 -11623.3 490.782 364.033 479.131 -12508.1 GPRESSURE: 2537100 1036.8 264.804 569.954 247.121 603.831 286.361 346.446 214.749 -513.108 PRESSAVG: 2537100 436.221 0.987634 5.32633 0.987634 505.419 63.87 4.59564 53.9279 -960.012 GPRESSAVG: 2537100 437.233 -1.79509 -0.537749 15.4195 497.823 52.6454 7.60853 57.8852 -960.142 ENERGY: 2537100 6415.7579 12182.6034 4992.6403 236.3336 -114091.5573 1571.9771 1.2896 0.0000 35269.9855 -53420.9699 309.0137 -88690.9555 -53238.5005 308.7981 -11929.0707 375.8418 455153.9346 -6.1242 -8.3619 SMD 2537200 -26.736 -2.65488 -19.07 0 0 -64.196 PRESSURE: 2537200 -12343.6 -51.693 -338.692 -51.693 -12690.8 -21.3487 -338.739 -33.1683 -13428.7 GPRESSURE: 2537200 -256.029 -58.2298 -250.947 -117.577 -321.085 21.4458 -226.707 -39.851 -1582.73 PRESSAVG: 2537200 422.475 37.2186 32.5958 37.2186 469.452 127.808 29.1811 120.156 -874.016 GPRESSAVG: 2537200 432.612 36.3771 29.4521 25.0741 464.579 139.409 25.2892 119.833 -875.089 ENERGY: 2537200 6350.2512 12197.5919 5067.1252 251.7271 -113511.9160 1113.9181 1.3718 0.0000 35082.0379 -53447.8927 307.3670 -88529.9306 -53262.4963 308.1698 -12821.0493 -719.9492 456857.8769 5.9704 7.3675 SMD 2537300 -26.5673 -1.92808 -18.8597 0 0 -78.878 PRESSURE: 2537300 -11639.7 23.0013 -68.2031 23.0013 -11638.4 429.509 -63.1956 415.759 -12592.6 GPRESSURE: 2537300 615.198 -20.2346 -14.737 77.6661 439.287 204.012 117.73 205.884 -437.226 PRESSAVG: 2537300 489.233 41.5161 1.19331 41.5161 521.913 143.939 4.74725 131.564 -1015.02 GPRESSAVG: 2537300 483.258 42.626 2.29385 46.939 526.29 136.141 3.89741 123.895 -1012.28 ENERGY: 2537300 6281.3349 12193.0535 5038.3183 254.1869 -113838.6970 1597.6437 1.1784 0.0000 35084.3967 -53388.5848 307.3877 -88472.9815 -53195.9319 308.3501 -11956.8842 205.7529 456308.9727 -1.2914 -0.9111 SMD 2537400 -26.6916 -1.91594 -18.7034 0 0 -89.8115 PRESSURE: 2537400 -11406 348.287 -157.725 348.287 -11294.3 335.654 -158.452 321.727 -12390.8 GPRESSURE: 2537400 997.806 156.293 89.7788 300.177 710.026 -15.2193 55.8765 176.468 -179.5 PRESSAVG: 2537400 427.203 69.9396 -27.5308 69.9396 485.252 123.76 -28.6874 107.071 -902.305 GPRESSAVG: 2537400 430.439 59.561 -27.5586 68.6295 483.161 115.75 -26.8295 109.657 -910.222 ENERGY: 2537400 6364.6791 12252.3996 5021.8747 229.6719 -113717.6274 1355.0260 1.7267 0.0000 35129.9235 -53362.3259 307.7865 -88492.2494 -53180.1716 308.2071 -11697.0166 509.4440 455443.4168 3.3831 1.1262 SMD 2537500 -26.5967 -2.22067 -18.7559 0 0 -86.2294 PRESSURE: 2537500 -12252.3 1.67031 322.403 1.67031 -11357.8 207.708 330.684 191.651 -13973.9 GPRESSURE: 2537500 218.791 88.735 235.08 -23.1473 722.219 97.6248 351.515 83.8299 -1494.65 PRESSAVG: 2537500 505.505 88.4799 67.672 88.4799 593.004 68.3775 68.5765 54.5428 -1024.03 GPRESSAVG: 2537500 502.67 99.601 71.8319 88.8937 591.644 75.295 70.1746 64.2564 -1014.41 ENERGY: 2537500 6421.5805 12272.5314 5017.9466 264.5310 -113625.3840 1082.1405 1.7153 0.0000 35195.6105 -53369.3281 308.3620 -88564.9387 -53180.8359 308.5083 -12528.0070 -184.5469 455345.2380 24.8259 26.6335 SMD 2537600 -26.6386 -2.09429 -18.9666 0 0 -71.6574 PRESSURE: 2537600 -12077.7 20.561 94.8321 20.561 -11389.9 124.768 107.203 100.039 -13140.1 GPRESSURE: 2537600 454.52 122.632 119.555 23.6669 674.284 63.467 82.3912 42.6726 -1090.23 PRESSAVG: 2537600 512.031 105.097 119.107 105.097 597.044 155.099 129.347 133.783 -1110.21 GPRESSAVG: 2537600 514.152 111.523 116.701 100.578 592.42 157.86 124.648 126.849 -1112.51 ENERGY: 2537600 6429.7744 12371.0744 5042.2959 248.9255 -113751.3791 1278.8880 3.0128 0.0000 35037.6335 -53339.7745 306.9780 -88377.4080 -53154.8305 309.0743 -12202.5731 12.8597 455093.4648 -0.3783 -1.9800 SMD 2537700 -26.9818 -1.85505 -18.9205 0 0 -74.9358 PRESSURE: 2537700 -11458.9 -336.856 -152.616 -336.856 -11640.3 268.558 -141.609 251.335 -13172.1 GPRESSURE: 2537700 639.647 1.6646 -57.8163 -213.045 707.855 96.5811 88.2818 249.533 -867.687 PRESSAVG: 2537700 466.349 3.05704 49.1107 3.05704 550.646 83.5328 64.4074 61.3325 -1032.16 GPRESSAVG: 2537700 461.639 -17.2292 47.4208 5.48394 567.452 82.0275 63.2869 63.833 -1040.12 ENERGY: 2537700 6385.8754 12138.5884 5040.4341 244.3546 -113675.5242 1266.1516 2.9649 0.0000 35202.9117 -53394.2435 308.4260 -88597.1552 -53208.1957 308.1170 -12090.4141 159.9384 456117.5941 -5.0541 -3.6768 SMD 2537800 -27.0541 -2.00514 -19.0913 0 0 -63.1371 PRESSURE: 2537800 -11451.7 -140.892 -97.8968 -140.892 -11667 429.109 -97.6085 412.921 -13590.5 GPRESSURE: 2537800 402.663 38.3679 195.422 65.1173 423.464 207.022 42.6347 112.343 -1331.07 PRESSAVG: 2537800 492.392 -38.6715 -12.208 -38.6715 524.975 98.5003 -4.86208 83.8053 -1045.16 GPRESSAVG: 2537800 498.44 -24.609 -13.8017 -41.7842 519.216 100.194 4.70513 78.9418 -1036.61 ENERGY: 2537800 6390.0279 12319.6471 4986.7743 261.7321 -113849.8032 1415.9542 2.5434 0.0000 35104.3412 -53368.7829 307.5624 -88473.1241 -53182.5612 307.7317 -12236.3597 -168.3148 455452.6916 -9.2630 -6.3192 SMD 2537900 -26.2552 -2.26152 -19.6037 0 0 -27.6019 PRESSURE: 2537900 -11149.2 -220.108 323.168 -220.108 -11512.8 233.45 322.327 228.548 -12829.1 GPRESSURE: 2537900 871.967 -192.947 302.01 -143.271 774.043 52.6663 70.0796 164.684 -531.586 PRESSAVG: 2537900 573.283 -27.9255 96.1683 -27.9255 541.971 123.138 90.4018 114.458 -1076.91 GPRESSAVG: 2537900 575.702 -33.5594 102.057 -27.7687 532.657 115.953 77.5456 116.738 -1069.94 ENERGY: 2537900 6358.4075 12220.9809 4981.4097 245.8065 -113399.7768 1061.9543 2.5003 0.0000 35074.7343 -53453.9833 307.3030 -88528.7176 -53271.1726 308.6181 -11830.3681 371.4748 455617.1135 12.7803 12.8080 SMD 2538000 -26.7656 -2.21528 -19.4332 0 0 -39.5225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2538000 -12016.4 -258.408 290.091 -258.408 -12383.7 442.081 287.025 434.937 -13375 GPRESSURE: 2538000 162.644 70.5869 308.085 44.7024 126.652 333.434 23.796 262.254 -1290 PRESSAVG: 2538000 422.489 -155.23 175.895 -155.23 477.417 90.671 177.175 82.0876 -989.87 GPRESSAVG: 2538000 419.538 -154.876 177.031 -158.031 479.94 96.3833 179.176 80.8566 -996.754 TIMING: 2538000 CPU: 59043.8, 0.0232444/step Wall: 59043.8, 0.0232444/step, 22.3533 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2538000 6382.6063 12248.7483 4956.9194 271.4687 -113372.2323 1029.8330 2.7909 0.0000 34955.2167 -53524.6490 306.2559 -88479.8657 -53340.4394 307.7923 -12591.6855 -333.5666 455786.4183 -29.9879 -32.4250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2538000 WRITING COORDINATES TO DCD FILE AT STEP 2538000 WRITING COORDINATES TO RESTART FILE AT STEP 2538000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2538000 FINISHED WRITING RESTART VELOCITIES SMD 2538100 -27.1482 -2.33646 -19.0184 0 0 -68.4104 PRESSURE: 2538100 -12145.1 -70.5213 222.974 -70.5213 -11690.1 -82.2155 225.388 -90.8687 -13436.2 GPRESSURE: 2538100 380.09 -26.269 196.239 83.1195 687.243 -54.5629 32.1226 36.7846 -1162.47 PRESSAVG: 2538100 543.928 -135.931 99.6955 -135.931 536.277 109.153 98.8237 101.416 -1046.99 GPRESSAVG: 2538100 543.215 -133.831 94.1673 -138.177 536.718 107.967 92.2532 100.638 -1049.32 ENERGY: 2538100 6355.2464 12154.2545 4957.7343 231.1404 -113813.8151 1413.5567 2.9763 0.0000 35130.6703 -53568.2361 307.7931 -88698.9064 -53381.0540 307.6703 -12423.8423 -31.7124 454504.6186 11.0722 10.2041 SMD 2538200 -27.5088 -2.53338 -19.0204 0 0 -68.3416 PRESSURE: 2538200 -12202.3 -13.3579 166.112 -13.3579 -11320 -60.9407 172.346 -65.6497 -13169.3 GPRESSURE: 2538200 303.822 -146.074 104.137 -8.73821 891.63 12.6785 98.7729 9.90083 -1056.29 PRESSAVG: 2538200 527.767 -91.9044 191.014 -91.9044 516.644 111.883 195.109 106.215 -1069.53 GPRESSAVG: 2538200 522.646 -100.772 186.17 -82.9112 517.309 110.433 198.826 116.898 -1067.79 ENERGY: 2538200 6335.3359 12148.4437 5015.8847 250.8170 -113679.4237 1203.3982 2.4164 0.0000 35136.9027 -53586.2251 307.8477 -88723.1277 -53399.7264 307.2244 -12230.5217 46.3861 454711.7994 -8.3744 -9.2784 SMD 2538300 -27.982 -2.73931 -18.9735 0 0 -71.6657 PRESSURE: 2538300 -12515.4 -428.144 -12.268 -428.144 -11917.3 255.871 30.029 236.556 -13607.5 GPRESSURE: 2538300 -57.9905 -232.714 20.6789 -212.404 117.82 164.961 117.335 311.82 -1321.58 PRESSAVG: 2538300 550.076 -101.922 66.9225 -101.922 442.515 97.0796 87.0842 89.5831 -1005.36 GPRESSAVG: 2538300 550.289 -93.6436 75.7039 -96.2246 440.054 98.1299 99.0793 79.3137 -1009.66 ENERGY: 2538300 6403.4958 12234.9762 4953.6551 253.5340 -113525.1862 1142.1952 1.4866 0.0000 34985.7447 -53550.0987 306.5233 -88535.8433 -53368.7168 308.1717 -12680.0752 -420.5841 455264.7683 -4.2568 -6.4390 SMD 2538400 -27.5837 -2.72052 -18.8878 0 0 -77.6948 PRESSURE: 2538400 -10977.7 -485.325 248.55 -485.325 -11354.4 -103.68 265.331 -103.767 -13057 GPRESSURE: 2538400 730.08 -346.538 119.437 -270.758 554.111 9.59811 217.008 -160.078 -875.552 PRESSAVG: 2538400 595.653 -100.125 7.20692 -100.125 479.772 174.005 25.9617 167.755 -1063.21 GPRESSAVG: 2538400 598.571 -88.4826 4.4863 -100.192 479.646 172.3 25.2148 167.945 -1060.25 ENERGY: 2538400 6376.8816 12284.5886 4998.0364 241.8253 -113715.4959 1286.9543 0.8049 0.0000 35008.8859 -53517.5190 306.7261 -88526.4048 -53333.6456 308.2030 -11796.3948 136.2128 455950.1131 4.0706 5.9886 SMD 2538500 -27.8184 -2.67748 -19.0791 0 0 -64.4691 PRESSURE: 2538500 -11324.7 -57.8144 427.434 -57.8144 -11691.8 213.823 441.022 213.422 -13076.7 GPRESSURE: 2538500 346.283 56.9954 142.737 -39.807 605.028 191.029 233.394 -6.47474 -1108.9 PRESSAVG: 2538500 520.802 -79.8695 182.53 -79.8695 485.054 47.8844 199.271 50.3336 -1031.8 GPRESSAVG: 2538500 523.29 -95.9507 183.806 -77.4928 493.444 47.7332 186.867 61.0923 -1031.2 ENERGY: 2538500 6282.5959 12249.0417 4966.8746 270.3153 -113421.1009 1099.9536 0.8422 0.0000 34995.8349 -53555.6427 306.6117 -88551.4776 -53361.9842 307.2581 -12031.0710 -52.5307 455650.3099 -8.6488 -4.8211 SMD 2538600 -27.6234 -2.78375 -19.2096 0 0 -55.4734 PRESSURE: 2538600 -11204.6 -135.166 -348.947 -135.166 -12515.5 49.8045 -336.479 52.8499 -13143.2 GPRESSURE: 2538600 955.44 -70.2127 -314.315 -105.291 379.318 -1.88228 -86.4825 130.26 -979.714 PRESSAVG: 2538600 540.058 -22.9635 -7.50933 -22.9635 376.57 144.826 16.5567 143.008 -977.48 GPRESSAVG: 2538600 544.772 -10.4141 -16.3831 -26.3315 381.364 139.323 24.7059 146.945 -974.641 ENERGY: 2538600 6332.3117 12156.3234 5014.3725 253.8189 -113648.5922 1413.2664 0.4704 0.0000 34900.0440 -53577.9849 305.7725 -88478.0289 -53383.3738 307.4889 -12287.7575 118.3480 454812.2162 -20.2842 -16.1687 SMD 2538700 -27.5464 -2.67697 -19.3636 0 0 -44.8392 PRESSURE: 2538700 -11697.2 23.9369 -168.471 23.9369 -12514.4 152.104 -156.99 155.617 -13563.3 GPRESSURE: 2538700 890.485 143.431 -7.98547 -85.5942 106.715 235.041 154.223 -1.42024 -1085.75 PRESSAVG: 2538700 731.886 -11.2999 148.853 -11.2999 515.995 -40.295 160.086 -35.622 -1163.22 GPRESSAVG: 2538700 731.205 -16.0027 156.714 -16.5467 502.909 -28.5472 170.918 -42.9044 -1160.33 ENERGY: 2538700 6372.6542 12131.8052 4998.7828 264.4215 -113799.4780 1372.6828 0.7678 0.0000 35047.2363 -53611.1274 307.0621 -88658.3637 -53425.7824 307.0839 -12591.6246 -29.5169 454988.7321 28.2209 24.5957 SMD 2538800 -27.7834 -2.70219 -19.5576 0 0 -31.4304 PRESSURE: 2538800 -11411.9 -253.255 131.049 -253.255 -12026.3 38.3475 149.241 41.0655 -13406.3 GPRESSURE: 2538800 1003.45 -195.033 300.892 24.9926 524.045 124.507 -9.45723 166.387 -905.122 PRESSAVG: 2538800 719.878 -25.1717 70.4209 -25.1717 431.307 107.677 104.091 105.5 -1200.49 GPRESSAVG: 2538800 710.145 -17.1152 73.7585 -22.1749 432.193 111.002 103.19 101.714 -1203.49 ENERGY: 2538800 6408.6918 12292.2647 5032.0600 241.8522 -113838.6609 1338.2559 2.0313 0.0000 34926.4623 -53597.0425 306.0039 -88523.5049 -53414.6727 306.9722 -12281.5146 207.4580 455617.2098 -16.4339 -20.3839 SMD 2538900 -27.3167 -2.99204 -20.0398 0 -0 2.00215 PRESSURE: 2538900 -11768 -86.7009 -129.216 -86.7009 -12035.3 323.508 -117.881 321.851 -14042.5 GPRESSURE: 2538900 486.123 -43.7057 -60.9927 -7.93497 80.9789 313.775 62.8957 306.912 -1563.87 PRESSAVG: 2538900 689.9 -18.539 68.3479 -18.539 567.645 39.9521 77.8291 38.9347 -1254.64 GPRESSAVG: 2538900 689.76 -29.9522 56.4114 -9.88057 559.44 33.5122 65.8416 48.7612 -1258.68 ENERGY: 2538900 6382.4306 12287.0555 4946.9978 259.3044 -113766.2998 1337.8518 1.3376 0.0000 34989.6017 -53561.7204 306.5571 -88551.3220 -53379.8819 307.6433 -12615.2736 -332.2569 455551.2335 0.9698 -3.1587 SMD 2539000 -27.8914 -2.70679 -19.9963 0 0 -1.0933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2539000 -11016.6 236.183 40.956 236.183 -11253.7 66.4754 53.7179 65.2114 -13265.9 GPRESSURE: 2539000 1037.37 67.5133 138.043 149.444 683.823 138.88 138.304 128.636 -683.868 PRESSAVG: 2539000 689.12 74.3539 21.2799 74.3539 477.283 88.8937 31.604 87.4468 -1158.26 GPRESSAVG: 2539000 691.085 81.8953 38.473 66.5931 474.474 103.746 42.1423 71.9688 -1154.93 TIMING: 2539000 CPU: 59067.1, 0.0232646/step Wall: 59067.1, 0.0232646/step, 22.3663 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2539000 6210.7922 12346.9492 5028.2248 260.7005 -113652.8786 1246.5123 0.7121 0.0000 35034.1918 -53524.7956 306.9478 -88558.9874 -53332.8542 307.4059 -11845.3985 345.7753 455560.2247 2.7150 3.5438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2539000 WRITING COORDINATES TO DCD FILE AT STEP 2539000 WRITING COORDINATES TO RESTART FILE AT STEP 2539000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2539000 FINISHED WRITING RESTART VELOCITIES SMD 2539100 -27.5953 -2.86885 -20.3512 0 -0 23.498 PRESSURE: 2539100 -11160.3 279.345 -453.829 279.345 -11817.1 -12.5083 -441.349 -16.1597 -13559.9 GPRESSURE: 2539100 682.065 207.491 -235.999 361.195 364.002 -93.4331 -268.264 7.07136 -1140.89 PRESSAVG: 2539100 703.025 28.5934 66.174 28.5934 376.101 156.082 83.8256 152.797 -1202.55 GPRESSAVG: 2539100 699.045 19.7811 66.7819 33.4047 385.683 146.688 78.5518 163.276 -1202.17 ENERGY: 2539100 6305.8840 12228.5926 5016.3940 247.3572 -113842.9812 1324.3217 1.7786 0.0000 35221.6775 -53496.9755 308.5904 -88718.6530 -53307.7228 307.8656 -12179.0864 -31.6082 453912.1908 -41.1408 -39.1461 SMD 2539200 -27.4255 -2.7782 -20.8963 0 -0 61.2997 PRESSURE: 2539200 -11489.7 -345.68 -273.215 -345.68 -11599.8 170.21 -257.472 178.837 -13967.3 GPRESSURE: 2539200 592.836 -296.24 -102.18 -146.917 522.545 225.522 -129.492 209.034 -1543.6 PRESSAVG: 2539200 725.986 48.3059 47.6815 48.3059 536.484 151.535 63.5834 155.663 -1149.69 GPRESSAVG: 2539200 730.19 44.0629 42.9938 50.2332 538.408 144.861 58.7128 163.959 -1151.88 ENERGY: 2539200 6401.8013 12308.1011 5027.1408 236.2156 -113702.3309 1223.4624 2.2012 0.0000 34982.1731 -53521.2354 306.4920 -88503.4085 -53340.8383 308.5251 -12352.2825 -142.7383 454805.8517 37.5938 38.9046 SMD 2539300 -27.7543 -2.47799 -20.8876 0 -0 60.6268 PRESSURE: 2539300 -11370 211.711 -107.301 211.711 -11637.2 264.215 -111.292 277.463 -13066.3 GPRESSURE: 2539300 806.259 235.673 127.165 175.491 498.627 352.85 115.207 168.353 -919.508 PRESSAVG: 2539300 675.222 2.40262 69.8319 2.40262 405.821 114.552 76.0625 122.791 -1084.14 GPRESSAVG: 2539300 678.216 12.7363 59.4736 -5.521 403.42 118.025 81.8467 115.15 -1079.61 ENERGY: 2539300 6355.7412 12161.0442 4973.3515 255.6408 -113717.2163 1342.7154 1.3940 0.0000 35048.8728 -53578.4563 307.0764 -88627.3291 -53398.1355 307.6695 -12024.5014 128.4595 454868.5875 -1.0329 0.6768 SMD 2539400 -27.884 -2.45268 -20.8071 0 -0 54.965 PRESSURE: 2539400 -11566.5 505.187 30.2274 505.187 -11682.3 130.997 50.9964 138.468 -13090.5 GPRESSURE: 2539400 500.381 209.604 56.1654 271.646 810.454 71.7106 120.524 227.22 -816.772 PRESSAVG: 2539400 708.56 106.062 102.814 106.062 420.352 69.5154 101.353 82.9654 -1128.51 GPRESSAVG: 2539400 702.828 96.5635 109.858 119.315 423.311 62.5704 95.8834 76.477 -1130.62 ENERGY: 2539400 6394.7795 12247.2201 4953.5347 245.0669 -113558.2794 1199.7474 1.3265 0.0000 34989.6874 -53526.9170 306.5579 -88516.6044 -53344.4417 307.6528 -12113.1030 164.6879 455622.7999 0.1350 -1.4952 SMD 2539500 -27.9956 -2.51973 -21.0117 0 -0 69.1103 PRESSURE: 2539500 -11543.8 578.722 -339.485 578.722 -11774.8 47.8639 -302.579 42.4082 -13430.2 GPRESSURE: 2539500 638.758 410.722 -177.319 153.774 493.27 121.034 -62.6524 98.6165 -1048.18 PRESSAVG: 2539500 697.996 160.068 -82.4745 160.068 532.269 119.806 -67.771 124.781 -1148.87 GPRESSAVG: 2539500 689.806 173.327 -81.0605 146.977 536.646 128.223 -60.3364 128.3 -1150.28 ENERGY: 2539500 6403.6657 12260.4254 4964.3680 251.0290 -113922.4803 1281.8168 0.3282 0.0000 35224.6135 -53536.2337 308.6162 -88760.8472 -53347.4047 307.7250 -12249.5874 27.9493 455174.5071 27.1325 25.3899 SMD 2539600 -27.7015 -2.46037 -20.9857 0 -0 67.2318 PRESSURE: 2539600 -11180.8 241.577 -207.6 241.577 -11463.4 303.538 -205.194 314.246 -13276.2 GPRESSURE: 2539600 1094.86 -38.2595 -208.268 124.905 783.638 373.37 94.4824 368.915 -909.407 PRESSAVG: 2539600 719.113 36.2203 3.1632 36.2203 478.348 70.0137 10.7034 75.2032 -1189.49 GPRESSAVG: 2539600 717.801 36.0572 12.5146 27.7534 466.627 74.9098 -2.96466 74.8905 -1181.46 ENERGY: 2539600 6358.2764 12259.9427 4998.6726 237.7287 -114096.1550 1520.5461 1.0769 0.0000 35212.8253 -53507.0862 308.5129 -88719.9115 -53316.6198 308.6507 -11973.4773 323.0302 455291.9101 2.6571 0.9874 SMD 2539700 -27.3044 -2.5451 -20.8097 0 -0 54.9388 PRESSURE: 2539700 -11136.7 -91.8598 -390.891 -91.8598 -11808.9 -30.2228 -373.27 -24.2769 -13300.2 GPRESSURE: 2539700 988.781 -72.179 -132.49 68.9718 359.843 -25.33 -9.4398 73.8618 -1043.34 PRESSAVG: 2539700 821.031 -5.91161 8.31568 -5.91161 366.066 9.77064 21.8185 17.4164 -1186.83 GPRESSAVG: 2539700 823.901 -13.3853 -4.93602 3.64939 372.179 -1.46518 38.2997 23.4369 -1194.89 ENERGY: 2539700 6408.7443 12394.3657 5000.1282 260.7469 -113882.5929 1234.5854 1.6201 0.0000 35189.8322 -53392.5702 308.3114 -88582.4024 -53201.8934 308.1822 -12081.9190 101.7625 455354.3251 0.0892 0.3956 SMD 2539800 -27.5507 -2.52404 -20.7363 0 -0 49.7655 PRESSURE: 2539800 -11571.8 -146.999 -240.668 -146.999 -11915 -40.5306 -224.363 -33.6472 -13415.8 GPRESSURE: 2539800 627.122 -5.16582 -82.7376 -115.04 249.568 77.6998 167.413 -204.372 -942.369 PRESSAVG: 2539800 770.609 -35.6559 -91.7619 -35.6559 460.167 -19.4298 -75.7397 -17.1756 -1161.07 GPRESSAVG: 2539800 783.804 -36.2956 -72.5416 -35.6435 454.332 -16.825 -87.0501 -9.90547 -1160.52 ENERGY: 2539800 6321.2387 12211.4202 4988.8028 258.1697 -113904.4648 1409.1501 2.6401 0.0000 35372.4946 -53340.5487 309.9118 -88713.0433 -53146.6585 309.1631 -12300.8997 -21.8928 455735.8220 23.2361 25.8734 SMD 2539900 -27.858 -2.41716 -20.7837 0 -0 52.9921 PRESSURE: 2539900 -12492.3 142.541 -188.365 142.541 -11414 22.5978 -157.62 19.4828 -13621 GPRESSURE: 2539900 -99.5184 -98.6252 107.933 31.1174 255.859 -107.3 137.112 -149.111 -1438.38 PRESSAVG: 2539900 629.612 46.6546 -0.959498 46.6546 577.41 68.2771 18.6278 72.4202 -1133.75 GPRESSAVG: 2539900 626.942 56.5444 -11.1435 36.0606 583.459 72.9289 16.4207 60.1908 -1132.25 ENERGY: 2539900 6521.9682 12219.5399 5005.7008 240.0551 -113675.1327 1269.8184 2.1277 0.0000 35197.1009 -53218.8216 308.3751 -88415.9225 -53034.2511 308.9432 -12509.1059 -427.3471 456583.5216 24.4250 26.0508 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2540000 -27.8518 -2.81853 -20.8772 0 -0 59.4179 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2540000 -11914.8 316.091 -253.697 316.091 -11803.8 -139.195 -240.435 -146.851 -13515.5 GPRESSURE: 2540000 586.55 150.248 195.22 51.4237 491.332 -259.379 37.6705 -172.715 -1258 PRESSAVG: 2540000 658.829 28.8458 12.0724 28.8458 531.038 -50.238 28.0087 -55.6151 -1182.39 GPRESSAVG: 2540000 654.038 22.5183 8.23441 35.2892 536.478 -41.6411 32.8318 -44.6762 -1186.77 TIMING: 2540000 CPU: 59090.5, 0.0234474/step Wall: 59090.5, 0.0234474/step, 22.5356 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540000 6409.6957 12166.0433 4992.6833 234.6335 -113566.1356 1205.2020 1.5902 0.0000 35324.7825 -53231.5052 309.4938 -88556.2877 -53050.5789 308.8173 -12411.3646 -60.0391 455514.5499 2.4914 1.2497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2540000 WRITING COORDINATES TO DCD FILE AT STEP 2540000 WRITING COORDINATES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART VELOCITIES SMD 2540100 -28.0513 -2.92807 -21.1284 0 -0 76.7999 PRESSURE: 2540100 -11370.2 -77.7324 -384.205 -77.7324 -11545.3 -56.7432 -363.359 -63.3637 -13457 GPRESSURE: 2540100 1143.44 -162.695 -188.746 -12.2278 947.119 -25.6145 -157.5 -44.4113 -1061.83 PRESSAVG: 2540100 695.952 135.634 -27.0103 135.634 589.125 -37.5281 1.59713 -48.1571 -1330.09 GPRESSAVG: 2540100 695.943 131.402 -21.1546 142.473 590.665 -47.3764 -3.31944 -56.3455 -1327.07 ENERGY: 2540100 6318.1764 12344.7707 5006.4352 253.9110 -113830.5721 1370.9775 1.2591 0.0000 35246.5736 -53288.4687 308.8086 -88535.0423 -53105.9287 308.8990 -12124.1333 342.9114 454979.5306 -15.0053 -13.4867 SMD 2540200 -28.2796 -3.25859 -21.016 0 -0 68.9264 PRESSURE: 2540200 -11552.3 89.5346 -285.547 89.5346 -11434.4 -583.685 -222.964 -603.85 -13238.1 GPRESSURE: 2540200 891.19 68.568 -182.162 34.2221 783.917 -311.811 -279.588 -321.308 -1135.21 PRESSAVG: 2540200 695.753 67.3571 -102.617 67.3571 578.449 -82.8804 -70.4046 -92.4384 -1212.39 GPRESSAVG: 2540200 692.789 67.9842 -112.082 62.8633 568.418 -75.8194 -68.773 -91.4985 -1217.6 ENERGY: 2540200 6467.5719 12234.6769 5017.8348 240.6846 -113593.8229 1376.1288 3.0002 0.0000 34992.3189 -53261.6068 306.5809 -88253.9257 -53080.3744 309.0279 -12074.9278 179.9654 455290.8601 20.6036 14.5349 LDB: ============= START OF LOAD BALANCING ============== 59139.6 LDB: ============== END OF LOAD BALANCING =============== 59139.6 SMD 2540300 -28.1576 -3.19748 -20.6424 0 -0 42.896 PRESSURE: 2540300 -11159.7 625.21 -421.37 625.21 -11612.9 -72.0764 -387.543 -77.0346 -13327.9 GPRESSURE: 2540300 1042.96 532.246 -249.803 374.643 706.457 22.2984 -86.5922 -114.308 -1329.43 PRESSAVG: 2540300 725.27 70.4942 -80.1965 70.4942 503.411 -4.709 -39.3202 -18.6623 -1241.09 GPRESSAVG: 2540300 731.448 74.051 -80.4427 72.6321 502.574 -1.23184 -30.8946 -25.099 -1242.61 ENERGY: 2540300 6405.3464 12121.5627 4993.2620 240.7496 -113633.6707 1267.2767 3.8295 0.0000 35311.2914 -53290.3524 309.3756 -88601.6438 -53107.9112 308.7644 -12033.4908 139.9976 454429.6020 -4.1352 -2.8624 LDB: ============= START OF LOAD BALANCING ============== 59142 LDB: TIME 59142 LOAD: AVG 1.53949 MAX 1.58702 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2571 LDB: TIME 59142 LOAD: AVG 1.53949 MAX 1.58702 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2571 LDB: ============== END OF LOAD BALANCING =============== 59142 SMD 2540400 -27.878 -3.06809 -20.483 0 -0 31.7489 PRESSURE: 2540400 -11313.8 264.308 -310.189 264.308 -12228.4 -396.569 -282.391 -400.106 -13032.3 GPRESSURE: 2540400 676.548 154.865 -111.844 152.613 17.546 -282.948 -171.198 -246.269 -1062.76 PRESSAVG: 2540400 805.8 66.2041 35.4179 66.2041 426.615 -107.715 68.1823 -115.035 -1232.03 GPRESSAVG: 2540400 810.527 68.9859 39.3425 60.5527 431.323 -114.565 60.6521 -99.96 -1229.43 ENERGY: 2540400 6343.0045 12359.5062 4973.2211 276.2336 -113865.1910 1447.4347 2.4780 0.0000 35192.6140 -53270.6990 308.3358 -88463.3130 -53088.6775 309.5195 -12191.4842 -122.8886 456150.9160 0.1270 4.1391 SMD 2540500 -28.1092 -3.01929 -20.6976 0 -0 46.5938 PRESSURE: 2540500 -11891.8 162.785 -356.261 162.785 -11818 139.106 -327.168 130.451 -13206.8 GPRESSURE: 2540500 458.101 228.801 -77.4484 119.528 325.496 135.195 -6.02628 53.8424 -1272.53 PRESSAVG: 2540500 764.098 29.1521 -67.8658 29.1521 435.168 -75.4439 -36.9572 -80.682 -1168.62 GPRESSAVG: 2540500 757.604 32.6244 -65.2027 19.9046 432.548 -91.1011 -28.2599 -83.5997 -1159.31 ENERGY: 2540500 6383.7956 12320.7736 4977.4267 261.3684 -113507.5132 1220.5143 2.2416 0.0000 35086.5665 -53254.8266 307.4067 -88341.3931 -53061.7652 308.9367 -12305.5637 -162.9775 456787.3567 10.2150 10.2816 SMD 2540600 -27.8337 -2.84917 -21.2562 0 -0 85.3374 PRESSURE: 2540600 -11755 -192.015 -307.401 -192.015 -12298.7 -348.364 -297.688 -336.815 -13062.2 GPRESSURE: 2540600 763.209 -67.9313 22.4673 -33.308 259.311 -214.544 82.3152 -180.499 -994.062 PRESSAVG: 2540600 687.899 49.1714 -51.8558 49.1714 372.699 -20.8981 -32.9101 -22.5058 -1170.36 GPRESSAVG: 2540600 685.829 38.5169 -61.5534 69.7342 379.454 -4.76815 -36.8832 -32.7905 -1177.64 ENERGY: 2540600 6397.8109 12293.5737 4998.7705 225.6554 -113623.7739 1185.6511 1.8731 0.0000 35296.6368 -53223.8026 309.2472 -88520.4394 -53038.1677 308.6417 -12371.9951 9.4862 455493.9040 -36.5870 -37.4532 SMD 2540700 -27.4952 -2.28649 -21.0251 0 -0 69.2067 PRESSURE: 2540700 -11570.1 -169.85 -274.709 -169.85 -11880 -243.984 -256.064 -238.134 -12629.3 GPRESSURE: 2540700 996.173 -68.1422 -160.603 10.0201 754.366 -101.36 -63.9062 -82.0049 -458.244 PRESSAVG: 2540700 640.128 57.7922 -68.3839 57.7922 359.424 -78.7111 -59.0784 -71.0729 -1034.96 GPRESSAVG: 2540700 640.065 66.3724 -56.2702 44.0366 358.681 -76.5435 -57.5984 -59.7041 -1032.29 ENERGY: 2540700 6367.8801 12153.8284 4989.8915 256.3390 -113702.6171 1340.4704 1.8711 0.0000 35366.4131 -53225.9236 309.8585 -88592.3366 -53039.4963 309.4702 -12026.4728 430.7649 454363.1636 -11.8023 -11.1801 SMD 2540800 -27.7004 -1.97227 -20.2586 0 -0 15.8834 PRESSURE: 2540800 -11926.2 198.529 -183.173 198.529 -12270.8 221.671 -147.947 212.418 -13648.5 GPRESSURE: 2540800 93.552 33.3177 -48.1878 143.182 187.803 -30.4464 -32.487 -33.3907 -1693.06 PRESSAVG: 2540800 621.81 6.85362 -70.005 6.85362 526.912 -44.2034 -50.142 -43.3339 -1159.51 GPRESSAVG: 2540800 614.018 11.7841 -76.306 10.6455 517.588 -46.8662 -51.0399 -51.7944 -1160.7 ENERGY: 2540800 6374.1125 12247.9254 4975.0372 230.0544 -113355.2779 1081.4802 1.8393 0.0000 35242.5707 -53202.2581 308.7735 -88444.8289 -53014.0341 309.6719 -12615.1436 -470.5697 455817.7984 -3.5952 -9.6969 SMD 2540900 -27.2488 -1.93031 -20.4909 0 -0 31.9512 PRESSURE: 2540900 -12211.2 303.835 -27.2622 303.835 -12564.8 -64.0956 -23.0969 -65.2388 -13585 GPRESSURE: 2540900 206.076 19.4757 122.316 42.1295 18.477 49.4657 90.8478 -33.4728 -1738.49 PRESSAVG: 2540900 718.656 23.8423 88.0584 23.8423 506.085 35.6462 104.519 30.4588 -1235.53 GPRESSAVG: 2540900 723.157 9.55798 80.0799 20.547 504.303 36.7048 106.707 25.1955 -1240.16 ENERGY: 2540900 6521.3868 12163.9926 4962.7155 243.7002 -113034.2285 972.7695 1.8039 0.0000 34957.5783 -53210.2817 306.2766 -88167.8600 -53033.8488 308.3768 -12786.9854 -504.6475 457099.2366 -3.5961 -4.2336 SMD 2541000 -27.1505 -1.92191 -20.1982 0 -0 11.5484 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2541000 -11344.3 120.063 223.561 120.063 -11545.5 19.2293 231.251 23.0035 -13420.7 GPRESSURE: 2541000 722.876 57.2646 152.012 1.98894 812.757 -0.68841 80.6752 250.171 -1216.82 PRESSAVG: 2541000 620.972 50.9331 -68.3345 50.9331 528.353 -63.4843 -60.1995 -66.5047 -1198.18 GPRESSAVG: 2541000 629.511 50.609 -69.514 56.6035 528.701 -72.0153 -58.7792 -56.2693 -1194.34 TIMING: 2541000 CPU: 59113.9, 0.0233505/step Wall: 59113.9, 0.0233505/step, 22.436 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2541000 6422.0999 12230.3079 4973.6446 257.1836 -113692.9676 1411.1138 1.7254 0.0000 35178.2431 -53218.6493 308.2099 -88396.8924 -53029.5560 308.5186 -12103.4852 106.2701 454924.5079 -16.2844 -12.0417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2541000 WRITING COORDINATES TO DCD FILE AT STEP 2541000 WRITING COORDINATES TO RESTART FILE AT STEP 2541000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2541000 FINISHED WRITING RESTART VELOCITIES SMD 2541100 -27.1449 -1.88696 -19.9692 0 0 -4.43128 PRESSURE: 2541100 -11307.9 171.183 235.939 171.183 -11176.2 -120.509 240.223 -120.313 -13191.4 GPRESSURE: 2541100 817.661 96.2219 220.144 -9.28214 952.067 -50.777 -79.394 -94.46 -853.45 PRESSAVG: 2541100 599.806 60.8783 54.0916 60.8783 646.335 -18.3744 62.3395 -13.4854 -1208.86 GPRESSAVG: 2541100 592.413 67.2412 47.2894 71.9563 652.131 -16.5182 65.2562 -11.4977 -1208.83 ENERGY: 2541100 6393.3634 12193.9853 5000.2576 262.5363 -113560.5839 1344.9423 1.2012 0.0000 35207.1660 -53157.1318 308.4633 -88364.2978 -52974.4590 308.7774 -11891.8433 305.4256 455779.0722 12.4282 11.9064 SMD 2541200 -27.4826 -1.68188 -19.9179 0 0 -8.06607 PRESSURE: 2541200 -11583.9 12.6406 185.991 12.6406 -12044.7 -3.07683 194.606 -2.45733 -13864.4 GPRESSURE: 2541200 781.949 -110.862 167.719 -62.3986 231.58 -209.858 292.641 -129.403 -1466.83 PRESSAVG: 2541200 728.246 121.046 16.7299 121.046 509.838 33.2941 17.3218 38.1753 -1217.07 GPRESSAVG: 2541200 737.25 130.483 32.4605 108.518 513.031 27.8792 5.86338 27.6737 -1217.37 ENERGY: 2541200 6436.7349 12349.9331 5030.0808 251.3507 -113563.3707 1149.6976 1.1968 0.0000 35151.5333 -53192.8436 307.9759 -88344.3769 -53008.2897 309.3514 -12497.6751 -151.1005 455221.4154 7.0051 10.9699 SMD 2541300 -27.2085 -1.34305 -20.1779 0 -0 9.92964 PRESSURE: 2541300 -11356.8 -228.171 -149.859 -228.171 -11115.4 -319.959 -135.42 -322.797 -13024.5 GPRESSURE: 2541300 1145.62 -57.0885 124.868 -51.7316 913.096 -291.201 9.93143 -229.612 -870.285 PRESSAVG: 2541300 680.279 -58.1666 -19.5598 -58.1666 480.815 91.082 -8.60155 91.515 -1149.75 GPRESSAVG: 2541300 684.83 -62.3157 -21.6528 -45.15 483.882 102.213 -1.89957 83.9155 -1148.65 ENERGY: 2541300 6341.1832 12304.4765 5034.5449 241.9777 -113794.7607 1461.9015 2.1721 0.0000 35235.2629 -53173.2419 308.7095 -88408.5048 -52985.6921 308.8886 -11832.2355 396.1428 454456.8063 3.7805 6.6866 SMD 2541400 -27.2345 -1.47803 -20.1712 0 -0 9.39046 PRESSURE: 2541400 -12423.9 -162.076 -404.488 -162.076 -11887.4 33.8608 -397.682 35.2328 -13199 GPRESSURE: 2541400 525.369 -45.3247 -430.003 -195.335 483.453 -21.4579 -232.235 3.19223 -1278.35 PRESSAVG: 2541400 689.523 -31.7216 -87.5625 -31.7216 478.953 12.5741 -63.8325 3.74627 -1075.98 GPRESSAVG: 2541400 683.05 -38.9011 -82.4517 -41.7575 485.117 14.3704 -63.6011 11.3301 -1077.22 ENERGY: 2541400 6414.9992 12254.3645 4946.3565 251.5369 -113479.6020 1254.4996 1.2000 0.0000 35138.5067 -53218.1387 307.8617 -88356.6453 -53028.5691 308.6944 -12503.4677 -89.8430 454922.9372 30.8310 30.3140 SMD 2541500 -27.076 -1.71212 -20.0278 0 0 -0.637994 PRESSURE: 2541500 -12032.4 8.95165 48.8166 8.95165 -11787.8 -397.481 50.9307 -394.665 -13488.9 GPRESSURE: 2541500 818.235 135.414 28.8703 170.787 861.595 -161.663 12.7733 -298.618 -1412.42 PRESSAVG: 2541500 634.874 -18.9175 -53.1812 -18.9175 402.067 -28.1073 -47.3103 -26.6457 -1071.06 GPRESSAVG: 2541500 634.69 -17.0842 -55.1616 -22.9081 394.042 -35.6041 -54.6082 -20.2279 -1069.27 ENERGY: 2541500 6442.8091 12125.8669 4984.6231 254.0194 -113421.6477 1301.4568 0.9780 0.0000 35201.1187 -53110.7757 308.4103 -88311.8944 -52930.4227 307.9840 -12436.3744 89.1354 453469.2451 -11.3728 -13.5141 SMD 2541600 -26.6949 -1.75492 -19.4611 0 0 -40.0799 PRESSURE: 2541600 -11846.7 -378.356 -280.309 -378.356 -11659.2 -120.388 -275.07 -118.496 -13026.6 GPRESSURE: 2541600 628.186 -143.856 -181.253 -194.239 790.499 61.0382 -240.987 -51.187 -846.11 PRESSAVG: 2541600 598.225 -78.4822 -41.6526 -78.4822 423.67 -146.418 -38.2028 -144.495 -988.974 GPRESSAVG: 2541600 593.036 -75.1145 -40.7622 -77.1863 419.079 -145.015 -32.1437 -148.03 -988.401 ENERGY: 2541600 6453.6566 12228.3588 4962.3736 253.0053 -113423.6019 1179.7773 2.1805 0.0000 35256.3351 -53087.9147 308.8941 -88344.2497 -52902.6923 308.7592 -12177.4984 190.8583 454225.5645 10.9736 7.9047 SMD 2541700 -26.7435 -1.64059 -19.3951 0 0 -44.7376 PRESSURE: 2541700 -11534.7 245.632 -58.0004 245.632 -12163.4 -290.192 -57.4353 -283.029 -13575.9 GPRESSURE: 2541700 814.01 362.002 12.9457 301.579 550.652 -202.414 6.87097 -219.484 -1069.28 PRESSAVG: 2541700 635.994 70.2516 -19.8359 70.2516 469.617 -67.9843 -14.4926 -65.4701 -1129.41 GPRESSAVG: 2541700 630.079 72.1651 -23.2549 67.9932 469.97 -68.0857 -12.6601 -69.3763 -1129.56 ENERGY: 2541700 6419.5511 12352.1320 4980.7433 255.3880 -113601.2282 1133.8346 2.1465 0.0000 35292.5997 -53164.8330 309.2118 -88457.4327 -52974.5438 309.9269 -12424.6841 98.4619 454281.3384 -7.9337 -9.8376 SMD 2541800 -26.7416 -1.3814 -19.7283 0 0 -21.6555 PRESSURE: 2541800 -11829.7 100.127 -278.714 100.127 -11786 267.887 -266.578 277.472 -13680.3 GPRESSURE: 2541800 391.339 82.2371 -40.4985 193.641 543.329 319.93 -101.585 249.865 -1254.94 PRESSAVG: 2541800 599.282 -96.2274 -19.6761 -96.2274 573.375 -52.1768 -15.0552 -43.6304 -1149.01 GPRESSAVG: 2541800 610.584 -103.406 -17.6249 -97.0562 568.846 -58.5296 -26.1672 -36.5714 -1152.07 ENERGY: 2541800 6470.2206 12217.7713 4962.5557 239.9493 -113176.6871 955.9713 1.4582 0.0000 35148.4338 -53180.3268 307.9487 -88328.7607 -52994.7839 309.4239 -12431.9976 -106.7572 455570.2001 7.8818 9.1212 SMD 2541900 -26.7721 -1.56484 -19.674 0 0 -25.4981 PRESSURE: 2541900 -11292.4 -400.255 116.485 -400.255 -11787.8 358.027 112.959 369.447 -13206.3 GPRESSURE: 2541900 810.607 -252.069 46.176 -209.96 332.124 458.473 157.088 395.283 -1116.27 PRESSAVG: 2541900 610.948 -90.1784 -41.8642 -90.1784 355.576 38.0361 -35.9583 47.3521 -948.416 GPRESSAVG: 2541900 607.489 -85.8698 -46.6324 -89.7344 366.028 48.6633 -38.5301 29.8014 -958.844 ENERGY: 2541900 6434.6808 12232.8252 4971.0143 253.3674 -113640.3517 1203.0177 1.3575 0.0000 35369.1097 -53174.9792 309.8821 -88544.0889 -52997.0202 309.3010 -12095.5223 8.8205 454739.3426 6.0360 4.8910 SMD 2542000 -26.6058 -1.88955 -19.9142 0 0 -8.88017 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2542000 WRITING COORDINATES TO RESTART FILE AT STEP 2542000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2542000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2542000 -11562.9 -311.894 97.7522 -311.894 -12019.6 -213.086 87.6114 -202.268 -13564.4 GPRESSURE: 2542000 548.326 -132.882 92.0761 -145.183 493.276 -70.1532 98.9096 -122.364 -1294.92 PRESSAVG: 2542000 533.775 -83.4251 -82.1004 -83.4251 470.418 -7.17285 -88.4318 4.63995 -1036.22 GPRESSAVG: 2542000 536.902 -81.625 -85.0917 -86.1404 470.796 -7.96862 -72.5898 15.4837 -1023.49 TIMING: 2542000 CPU: 59137.3, 0.0233762/step Wall: 59137.3, 0.0233762/step, 22.4541 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2542000 6393.7004 12270.3979 4992.5486 248.8840 -113320.4358 1078.7690 0.9093 0.0000 35154.0075 -53181.2191 307.9976 -88335.2266 -52993.9533 309.6129 -12382.3114 -84.4403 455542.9461 -10.6774 -5.2636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2542000 SMD 2542100 -26.6648 -1.99787 -20.1667 0 -0 8.59463 PRESSURE: 2542100 -11689.7 -135.589 177.912 -135.589 -12035.7 -22.6336 172.806 -17.3792 -12596.5 GPRESSURE: 2542100 520.932 128.32 78.0174 -66.1636 289.653 -111.508 21.0163 -8.86304 -925.829 PRESSAVG: 2542100 591.244 -23.008 -0.466706 -23.008 416.133 66.4486 -11.0573 75.5334 -966.22 GPRESSAVG: 2542100 588.529 -25.0617 9.09542 -16.1639 411.075 65.6498 -24.0236 78.2661 -966.214 ENERGY: 2542100 6404.6183 12285.4594 4973.1644 232.0333 -113396.3672 1046.9723 0.6116 0.0000 35224.8188 -53228.6891 308.6180 -88453.5079 -53042.4131 309.6345 -12107.2923 -38.4146 455219.2614 13.7190 11.1299 SMD 2542200 -26.855 -2.08585 -20.2448 0 -0 13.9482 PRESSURE: 2542200 -11611.1 33.9889 -208.622 33.9889 -11949.1 200.142 -204.094 194.402 -13491.9 GPRESSURE: 2542200 541.423 65.7083 -255.672 110.737 258.992 254.033 -160.486 105.787 -1369.69 PRESSAVG: 2542200 562.416 -50.9031 12.3523 -50.9031 509.015 88.7087 14.8148 88.3375 -1037.58 GPRESSAVG: 2542200 562.631 -53.1609 8.7194 -55.5659 502.803 81.6777 16.1197 86.7263 -1039.82 ENERGY: 2542200 6314.2474 12344.3681 4978.9904 250.9379 -113654.9910 1246.1348 0.8698 0.0000 35280.8157 -53238.6268 309.1086 -88519.4425 -53048.7325 308.5123 -12350.6681 -189.7585 455326.3810 11.2821 8.5399 SMD 2542300 -26.7684 -2.32997 -20.6107 0 -0 39.3055 PRESSURE: 2542300 -11871.4 -568.503 -115.006 -568.503 -11867.5 290.819 -115.301 279.341 -13444.7 GPRESSURE: 2542300 395.1 -293.79 14.455 -300.163 290.253 239.056 -210.035 86.7409 -1126.82 PRESSAVG: 2542300 577.159 -40.7565 -60.2024 -40.7565 379.102 93.8599 -56.6429 85.7854 -1135.98 GPRESSAVG: 2542300 584.475 -36.5156 -64.7746 -33.6878 378.665 103.228 -53.6756 84.391 -1133.88 ENERGY: 2542300 6342.5055 12142.7056 5025.2920 244.3766 -113240.2017 907.0272 0.7977 0.0000 35295.5943 -53281.9029 309.2380 -88577.4971 -53090.7476 308.8042 -12394.5571 -147.1572 456298.0121 -59.9046 -56.9148 SMD 2542400 -26.6246 -1.9403 -20.7744 0 -0 50.6117 PRESSURE: 2542400 -11509.8 -306.496 -264.107 -306.496 -11777.9 312.382 -268.036 304.332 -13618.4 GPRESSURE: 2542400 430.229 -30.9533 -110.27 -83.0801 238.859 384.714 244.61 191.681 -1430.71 PRESSAVG: 2542400 685.94 -96.9759 -94.9199 -96.9759 425.905 234.868 -100.379 225.373 -1085.41 GPRESSAVG: 2542400 681.213 -100.899 -102.135 -97.484 435.379 222.61 -95.4047 244.174 -1087.4 ENERGY: 2542400 6431.3853 12251.0523 5023.5409 244.2700 -113482.6348 1254.9572 0.3063 0.0000 35077.9964 -53199.1263 307.3316 -88277.1227 -53018.5156 308.7211 -12302.0297 -253.8739 456476.0561 8.8114 9.7307 SMD 2542500 -26.7271 -1.87295 -20.5858 0 -0 37.437 PRESSURE: 2542500 -11823.1 -345.277 -230.742 -345.277 -11985.5 325.962 -223.12 322.773 -13599.2 GPRESSURE: 2542500 478.334 -296.997 -189.385 -8.52191 251.018 184.075 44.622 146.083 -1276.99 PRESSAVG: 2542500 703.051 -101.445 -131.304 -101.445 478.87 49.074 -133.861 39.4942 -1182.99 GPRESSAVG: 2542500 703.81 -89.5811 -126.636 -103.344 471.33 57.7819 -126.764 33.4077 -1176.8 ENERGY: 2542500 6443.0309 12235.5238 5053.4682 260.4155 -113323.0843 1088.0533 0.7352 0.0000 34911.9636 -53329.8939 305.8769 -88241.8575 -53142.3852 307.6874 -12469.2681 -182.5469 455318.3805 -0.3578 -0.5522 SMD 2542600 -26.8936 -1.50875 -20.5284 0 -0 33.3789 PRESSURE: 2542600 -10854.6 -264.325 -378.079 -264.325 -11234.7 294.273 -364.769 298.527 -12597.5 GPRESSURE: 2542600 1458.23 -212.267 -116.262 -3.59937 1059.79 256.693 -187.653 95.8056 -282.265 PRESSAVG: 2542600 646.593 -18.5575 -110.022 -18.5575 315.944 189.091 -96.6682 190.102 -1024.21 GPRESSAVG: 2542600 645.208 -25.3153 -101.813 -31.3675 323.294 187.71 -100.834 183.651 -1029.19 ENERGY: 2542600 6282.7357 12276.7619 5001.2728 255.1018 -113396.6087 1284.1073 1.1434 0.0000 34996.2564 -53299.2294 306.6154 -88295.4858 -53108.5905 307.7640 -11562.2659 745.2495 454867.0359 -20.5564 -20.2309 SMD 2542700 -26.6625 -1.4789 -19.9486 0 0 -6.97488 PRESSURE: 2542700 -12089.5 -106.203 -63.804 -106.203 -12373.8 166.278 -59.1738 168.806 -13059.2 GPRESSURE: 2542700 21.3541 -163.739 -14.1637 -81.0123 77.7237 215.628 77.4864 195.518 -1158.17 PRESSAVG: 2542700 621.038 -41.7929 -5.92508 -41.7929 433.148 120.297 1.05726 124.074 -1050.12 GPRESSAVG: 2542700 612.972 -40.6705 -8.27484 -41.4894 437.082 120.135 0.00484157 123.215 -1052.54 ENERGY: 2542700 6460.7105 12199.2294 4996.3930 236.3643 -113282.8297 927.4323 0.8883 0.0000 35138.8029 -53323.0090 307.8643 -88461.8120 -53138.5599 308.1697 -12507.5370 -353.0312 456129.2861 1.3540 -0.8288 SMD 2542800 -26.4044 -1.16173 -19.9572 0 0 -6.44826 PRESSURE: 2542800 -12230.1 -119.158 -166.167 -119.158 -12350.6 159.498 -161.241 160.475 -13041.2 GPRESSURE: 2542800 148.976 -129.678 66.8484 -288.893 -205.362 257.278 58.2422 192.001 -1170.81 PRESSAVG: 2542800 631.466 -69.008 -0.544675 -69.008 383.738 199.735 3.89795 201.715 -968.815 GPRESSAVG: 2542800 640.143 -75.6516 3.50999 -57.7092 374.502 206.066 -2.64029 204.303 -977.752 ENERGY: 2542800 6442.8332 12106.6251 5007.6803 240.2837 -113167.5780 957.4658 1.2177 0.0000 35071.0373 -53340.4350 307.2706 -88411.4723 -53154.4232 308.1643 -12540.6246 -409.0636 456466.7755 15.4629 12.2978 SMD 2542900 -26.6149 -1.33306 -20.1507 0 -0 6.92372 PRESSURE: 2542900 -11874.7 268.25 -219.44 268.25 -12204.5 699.789 -214.359 695.02 -13683.4 GPRESSURE: 2542900 329.584 135.054 -134.27 68.2053 -157.653 452.415 54.4554 367.911 -1714.34 PRESSAVG: 2542900 605.962 -31.5358 -8.64914 -31.5358 437.899 188.916 -3.53068 186.21 -1076.83 GPRESSAVG: 2542900 607.035 -30.145 -10.6915 -35.6377 442.303 181.887 4.83972 180.831 -1063.6 ENERGY: 2542900 6379.4116 12242.8162 5002.7867 243.1081 -113577.8849 1263.7752 1.3667 0.0000 35161.9432 -53282.6771 308.0671 -88444.6203 -53101.1694 307.6146 -12587.5616 -514.1372 457350.3859 -10.9905 -4.7553 SMD 2543000 -26.2739 -1.74617 -20.3611 0 -0 21.4765 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2543000 -11831 -58.2712 -60.3497 -58.2712 -11965.2 318.95 -65.4629 313.234 -13179.5 GPRESSURE: 2543000 286.879 -25.1654 80.1447 -286.093 47.4867 130.487 -18.945 162.587 -1231.35 PRESSAVG: 2543000 575.718 -47.3978 101.015 -47.3978 399.772 207.194 99.4016 202.352 -1008.36 GPRESSAVG: 2543000 577.102 -52.2322 94.7893 -45.6688 401.51 211.628 101.433 201.269 -1008.26 TIMING: 2543000 CPU: 59160.5, 0.0232321/step Wall: 59160.5, 0.0232321/step, 22.3093 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2543000 6380.6356 12235.6698 4986.8467 257.7946 -113443.7709 1248.2338 1.5319 0.0000 35056.4712 -53276.5873 307.1430 -88333.0585 -53098.9689 308.4748 -12325.2257 -298.9943 457393.4258 -10.9579 -9.8837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2543000 WRITING COORDINATES TO DCD FILE AT STEP 2543000 WRITING COORDINATES TO RESTART FILE AT STEP 2543000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2543000 FINISHED WRITING RESTART VELOCITIES SMD 2543100 -26.4575 -1.85124 -20.2562 0 -0 14.1162 PRESSURE: 2543100 -11093.3 143.427 -306.868 143.427 -11496.4 667.355 -321.859 661.81 -12869.9 GPRESSURE: 2543100 1040.35 241.343 -11.5065 1.01371 776.803 434.481 -25.9429 456.141 -709.998 PRESSAVG: 2543100 628.241 -45.4061 99.9848 -45.4061 485.111 269.147 89.6595 262.798 -1108.72 GPRESSAVG: 2543100 621.34 -40.385 107.653 -46.4293 486.496 258.313 84.0737 275.388 -1111.84 ENERGY: 2543100 6420.2835 12282.0944 5017.5319 241.5488 -113808.8728 1574.9299 1.4026 0.0000 35016.4099 -53254.6718 306.7920 -88271.0817 -53080.4922 308.4501 -11819.8707 369.0513 456191.8368 1.5427 -1.3342 SMD 2543200 -27.0506 -1.42433 -20.0082 0 0 -3.17965 PRESSURE: 2543200 -11390.7 -156.792 -192.927 -156.792 -12206.6 553.683 -194.757 549.183 -13339.5 GPRESSURE: 2543200 644.29 60.0042 -60.873 33.8833 179.255 303.966 -104.873 364.632 -1266.66 PRESSAVG: 2543200 710.979 -28.2268 48.4002 -28.2268 307.69 168.441 37.7021 160.6 -1023.79 GPRESSAVG: 2543200 716.322 -23.482 40.7798 -19.8819 305.5 178.206 40.6711 158.476 -1023.06 ENERGY: 2543200 6310.0360 12278.9726 5041.9454 246.9773 -113420.9506 1167.4893 0.6888 0.0000 35084.2397 -53290.6015 307.3863 -88374.8412 -53110.1024 308.2681 -12312.2663 -147.7067 456491.7276 -1.7066 -0.4114 SMD 2543300 -26.7654 -1.50706 -20.2523 0 -0 13.7075 PRESSURE: 2543300 -11673.7 -67.2815 -31.8116 -67.2815 -11614.6 90.4873 -45.1256 83.3041 -13224.3 GPRESSURE: 2543300 649.416 61.9411 9.41704 23.1532 561.669 -152.488 -52.7589 -45.0134 -1077.85 PRESSAVG: 2543300 616.683 21.7378 -14.5629 21.7378 404.261 159.823 -18.3756 154.854 -1011.94 GPRESSAVG: 2543300 621.214 24.8155 -10.0601 9.98992 395.824 155.484 -19.3724 152.361 -1005.8 ENERGY: 2543300 6334.5874 12204.8669 5042.7759 255.2062 -113476.3360 1265.8272 1.5411 0.0000 35090.4838 -53281.0475 307.4410 -88371.5313 -53096.0814 307.6751 -12170.8514 44.4107 456145.0286 3.0023 3.7469 SMD 2543400 -26.801 -1.53118 -20.8916 0 -0 58.0536 PRESSURE: 2543400 -11385.5 234.261 -190.551 234.261 -11649.3 500.413 -198.421 495.024 -12464.9 GPRESSURE: 2543400 821.963 68.7761 -202.229 75.6215 496.159 456.648 -135.914 323.144 -298.24 PRESSAVG: 2543400 594.28 27.5242 -18.0424 27.5242 445.045 124.617 -27.0985 119.717 -1070.7 GPRESSAVG: 2543400 592.564 19.3903 -25.0376 22.9012 445.472 135.858 -37.5384 122.102 -1074.67 ENERGY: 2543400 6332.6853 12147.7862 4999.0957 266.0146 -113347.3836 1146.8712 1.0838 0.0000 35218.2311 -53235.6158 308.5602 -88453.8469 -53053.4305 307.9982 -11833.2380 339.9606 456213.6250 -10.4572 -12.2128 SMD 2543500 -27.2183 -1.56596 -21.082 0 -0 71.2132 PRESSURE: 2543500 -11980.5 -144.515 150.067 -144.515 -11716.1 478.33 161.48 457.54 -12878.2 GPRESSURE: 2543500 428.815 -31.3311 108.464 -55.0804 326.863 457.645 123.599 401.871 -939.211 PRESSAVG: 2543500 583.116 -5.36804 1.83601 -5.36804 383.186 210.15 -0.618636 201.081 -1013.51 GPRESSAVG: 2543500 580.42 -4.43986 15.9602 7.54341 392.791 200.368 11.4928 180.889 -1016.18 ENERGY: 2543500 6279.6017 12103.9260 5024.1003 255.2894 -113389.1954 1183.7942 3.2707 0.0000 35270.8254 -53268.3877 309.0210 -88539.2131 -53084.1752 307.8899 -12191.6098 -61.1776 455868.0962 -15.7370 -14.3232 SMD 2543600 -27.313 -1.85576 -20.5943 0 -0 37.2595 PRESSURE: 2543600 -11845.1 257.174 -65.7242 257.174 -11488.6 242.634 -51.1429 219.904 -12843.6 GPRESSURE: 2543600 939.62 214.935 32.2095 211.813 711.993 221.161 -126.337 254.518 -650.319 PRESSAVG: 2543600 554.567 73.8882 -40.4951 73.8882 429.821 149.824 -33.115 133.064 -1014.65 GPRESSAVG: 2543600 562.371 74.1457 -47.5584 70.2757 424.36 146.188 -43.5678 138.197 -1013 ENERGY: 2543600 6429.7514 12247.0100 5018.0418 249.3559 -113859.8444 1528.9278 4.7743 0.0000 35252.0221 -53129.9611 308.8563 -88381.9832 -52946.3264 308.5063 -12059.1097 333.7649 455617.9930 -10.0879 -8.7552 SMD 2543700 -26.849 -1.88904 -20.3639 0 -0 21.1808 PRESSURE: 2543700 -12089 263.618 -62.7751 263.618 -11659.7 556.713 -59.1263 532.553 -13227.3 GPRESSURE: 2543700 443.219 362.619 -96.8765 165.069 687.047 344.231 -92.9504 284.393 -890.955 PRESSAVG: 2543700 497.921 100.498 -12.3797 100.498 596.018 50.7647 0.282644 28.4664 -1056.49 GPRESSAVG: 2543700 493.615 98.9519 -17.8077 101.792 603.477 59.3998 -3.45294 36.8213 -1056.19 ENERGY: 2543700 6308.2047 12307.4178 5072.8542 267.2934 -113507.8600 1352.8693 3.5133 0.0000 35133.5614 -53062.1459 307.8184 -88195.7073 -52880.6424 308.5527 -12325.3289 79.7703 456933.4574 12.4817 13.6325 SMD 2543800 -26.9132 -1.85573 -20.4091 0 -0 24.2577 PRESSURE: 2543800 -12235.6 -127.157 -56.6525 -127.157 -11715.8 595.345 -52.5476 577.425 -13223.1 GPRESSURE: 2543800 172.889 9.47862 -23.7053 -162.958 325.949 271.689 19.9662 152.005 -1053.7 PRESSAVG: 2543800 475.059 112.181 -79.2608 112.181 555.73 170.537 -73.9874 149.249 -1092.96 GPRESSAVG: 2543800 471.264 126.131 -76.5832 97.5064 552.584 167.592 -61.4137 144.495 -1092.97 ENERGY: 2543800 6406.9703 12210.2731 5020.1208 236.6727 -113664.9167 1422.9324 4.4020 0.0000 35197.6174 -53165.9280 308.3796 -88363.5454 -52982.5239 309.2734 -12391.5217 -184.9548 457100.0005 -20.7240 -23.0402 SMD 2543900 -26.7729 -2.50622 -20.7849 0 -0 50.2967 PRESSURE: 2543900 -12194.2 129.974 -193.409 129.974 -11482.8 201.432 -186.423 181.07 -12923.6 GPRESSURE: 2543900 607.324 168.641 -145.763 161.565 644.673 119.333 -238.554 69.4652 -662.223 PRESSAVG: 2543900 517.211 -14.3288 39.294 -14.3288 550.269 91.3089 43.0177 71.3826 -1110.66 GPRESSAVG: 2543900 520.358 -22.797 29.2892 -2.45783 546.937 89.9914 42.9217 74.754 -1114.04 ENERGY: 2543900 6308.5233 12221.8614 5032.0223 241.6205 -113430.5565 1281.3454 4.3539 0.0000 35100.3745 -53240.4553 307.5277 -88340.8298 -53060.7749 308.2246 -12200.2238 196.5915 457956.9997 -14.3943 -15.5825 SMD 2544000 -26.9755 -2.36552 -21.1048 0 -0 72.4512 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2544000 -12400.3 -271.482 2.86025 -271.482 -11646.6 -138.035 -5.37352 -152.759 -13297.7 GPRESSURE: 2544000 221.538 -4.44883 -30.453 26.441 434.13 2.03307 28.6001 45.5705 -1143.79 PRESSAVG: 2544000 531.602 -18.9286 -51.4185 -18.9286 509.263 90.5184 -54.085 72.2424 -1073.3 GPRESSAVG: 2544000 529.24 -29.7117 -48.9805 -19.0042 507.154 92.4059 -54.4374 70.9107 -1080.73 TIMING: 2544000 CPU: 59183.9, 0.0234367/step Wall: 59183.9, 0.0234367/step, 22.4992 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2544000 6327.5437 12188.9024 5004.3656 247.8145 -113262.5001 1242.2837 1.4802 0.0000 34976.1182 -53273.9918 306.4390 -88250.1100 -53087.2420 307.2154 -12448.2256 -162.7066 457043.2876 -10.8116 -14.7777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2544000 WRITING COORDINATES TO DCD FILE AT STEP 2544000 WRITING COORDINATES TO RESTART FILE AT STEP 2544000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2544000 FINISHED WRITING RESTART VELOCITIES SMD 2544100 -27.1727 -2.29427 -21.0292 0 -0 67.1274 PRESSURE: 2544100 -11873.9 -173.945 -335.06 -173.945 -11277.1 -130.25 -332.044 -139.03 -12601.5 GPRESSURE: 2544100 498.256 -130.863 -321.624 -21.689 760.684 231.133 -35.2344 127.182 -816.639 PRESSAVG: 2544100 470.865 54.4139 -15.8672 54.4139 518.562 -16.5928 -14.6081 -27.0505 -977.809 GPRESSAVG: 2544100 462.234 66.7672 -14.2588 54.0763 521.521 -11.3241 -6.02588 -25.6413 -970.825 ENERGY: 2544100 6412.2438 12252.8601 4972.2011 256.9254 -113575.0846 1258.2457 1.2579 0.0000 35109.6745 -53311.6761 307.6091 -88421.3506 -53127.9895 307.5511 -11917.4950 147.4334 455591.9018 3.8725 4.3100 SMD 2544200 -27.2699 -2.35677 -21.0319 0 -0 67.2482 PRESSURE: 2544200 -11308.8 -23.0938 65.4434 -23.0938 -11352.4 0.730429 62.515 -7.6349 -12152 GPRESSURE: 2544200 811.473 14.543 57.8577 73.7065 911.19 -152.25 65.8593 88.9706 -666.521 PRESSAVG: 2544200 436.054 41.2397 -63.6664 41.2397 496.362 -52.5932 -59.1754 -62.6331 -955.607 GPRESSAVG: 2544200 440.093 40.2553 -59.3193 39.5881 497.389 -54.0279 -68.2809 -65.3577 -957.324 ENERGY: 2544200 6268.5851 12192.8263 5030.2277 244.1644 -113578.1212 1268.8044 0.9167 0.0000 35228.3031 -53344.2934 308.6485 -88572.5965 -53154.7281 308.0876 -11604.3924 352.0474 455697.1233 -7.7303 -6.6137 LDB: ============= START OF LOAD BALANCING ============== 59233.1 LDB: ============== END OF LOAD BALANCING =============== 59233.1 SMD 2544300 -27.2522 -2.66999 -20.5179 0 -0 31.4655 PRESSURE: 2544300 -11865.2 -398.592 -82.9671 -398.592 -11636.7 270.636 -83.2552 269.932 -13015.2 GPRESSURE: 2544300 557.367 -184.237 138.906 -214.327 227.906 239.917 46.1689 258.612 -1274.96 PRESSAVG: 2544300 515.11 49.2554 54.4365 49.2554 483.328 -66.2186 51.0516 -69.7339 -1015.23 GPRESSAVG: 2544300 514.677 49.2235 54.4233 47.7959 489.483 -75.8953 44.895 -69.0262 -1010.32 ENERGY: 2544300 6402.6177 12265.7737 4979.4116 240.7169 -113656.3763 1418.3655 1.4068 0.0000 35135.0724 -53213.0116 307.8317 -88348.0841 -53025.9780 308.1531 -12172.3570 -163.2298 456570.2171 -5.5981 -2.0528 LDB: ============= START OF LOAD BALANCING ============== 59235.5 LDB: TIME 59235.5 LOAD: AVG 1.56035 MAX 1.61459 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27732 LDB: TIME 59235.5 LOAD: AVG 1.56035 MAX 1.61459 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27732 LDB: ============== END OF LOAD BALANCING =============== 59235.5 SMD 2544400 -27.2702 -2.745 -20.4813 0 -0 28.853 PRESSURE: 2544400 -11632.3 122.767 -71.167 122.767 -11972.4 34.8074 -76.0888 31.3617 -13305.9 GPRESSURE: 2544400 553.374 39.2567 -187.406 130.131 370.944 -14.6089 76.775 -72.4254 -1354.53 PRESSAVG: 2544400 652.277 -31.1902 -2.39442 -31.1902 507.984 15.4046 -5.44232 14.1607 -1118.1 GPRESSAVG: 2544400 661.891 -32.9912 -5.40519 -37.3196 506.44 21.9213 12.4748 21.1472 -1109.98 ENERGY: 2544400 6397.0182 12357.3608 4954.6759 251.6649 -113447.8486 1218.9388 1.1931 0.0000 35034.3541 -53232.6427 306.9492 -88266.9968 -53044.1572 309.0701 -12303.5255 -143.4049 456269.9349 14.0553 19.4513 SMD 2544500 -27.1243 -2.26999 -20.2674 0 -0 13.9238 PRESSURE: 2544500 -12091.4 -80.7573 127.444 -80.7573 -11831.9 -292.549 125.35 -312.919 -14157.5 GPRESSURE: 2544500 110.139 51.8359 99.6166 -86.2682 294.815 -381.897 299.755 -323.011 -1773.42 PRESSAVG: 2544500 650.079 -34.9284 -6.54062 -34.9284 531.824 -0.721604 -10.9039 -14.4576 -1046.96 GPRESSAVG: 2544500 638.7 -30.8806 -8.15328 -34.6156 526.61 -1.22392 -18.4512 -21.8652 -1041.6 ENERGY: 2544500 6374.8673 12157.7048 4987.5845 262.0704 -112878.7182 929.0159 2.2925 0.0000 34973.2523 -53191.9304 306.4139 -88165.1827 -53005.8724 308.5614 -12693.6080 -456.1551 458136.3594 44.9794 41.2366 SMD 2544600 -27.034 -2.50394 -20.4758 0 -0 28.3366 PRESSURE: 2544600 -12001 -292.942 -8.20256 -292.942 -11860.2 70.4993 -4.46406 55.4532 -12979.3 GPRESSURE: 2544600 578.344 -40.7781 24.4929 -154.398 479.403 -110.272 213.775 1.92235 -835.661 PRESSAVG: 2544600 588.798 -98.5478 8.22888 -98.5478 480.098 8.77862 11.0727 -8.8448 -1071.37 GPRESSAVG: 2544600 596.78 -104.854 13.4386 -88.5479 479.836 7.98952 13.0585 -9.9418 -1082.27 ENERGY: 2544600 6446.8254 12123.1855 4966.1598 231.6551 -113448.3682 1227.5729 2.3499 0.0000 35321.1886 -53129.4309 309.4623 -88450.6196 -52948.3372 308.0785 -12280.1302 74.0287 456094.2072 -0.8238 -1.8857 SMD 2544700 -27.2852 -2.24361 -20.866 0 -0 55.3774 PRESSURE: 2544700 -11217.1 -371.613 -83.655 -371.613 -11394.8 305.593 -74.9867 298.687 -13300.2 GPRESSURE: 2544700 804.106 -90.2864 104.739 -222.56 837.757 84.7946 67.2502 79.7275 -1028.44 PRESSAVG: 2544700 523.756 -59.2607 24.9196 -59.2607 497.247 -19.3402 34.1073 -33.2678 -1019.32 GPRESSAVG: 2544700 525.706 -57.0375 33.621 -60.8606 487.843 -8.57896 29.6798 -25.9919 -1016.95 ENERGY: 2544700 6361.8875 12288.7132 5015.1174 269.8193 -113514.1111 1321.4456 2.4119 0.0000 35158.3835 -53096.3327 308.0359 -88254.7162 -52917.0199 309.3101 -11970.6808 204.4746 456404.9293 0.5626 -1.1334 SMD 2544800 -27.3317 -2.03072 -20.5069 0 -0 30.3523 PRESSURE: 2544800 -11842.3 207.639 372.553 207.639 -11791.4 37.1212 377.656 35.0033 -13682.9 GPRESSURE: 2544800 230.76 43.4791 270.177 229.779 315.353 -44.6808 467.67 104.611 -1597.81 PRESSAVG: 2544800 407.488 -38.7156 6.68313 -38.7156 528.562 83.4293 23.8104 72.5871 -916.356 GPRESSAVG: 2544800 400.151 -42.8864 -0.79204 -38.2013 538.629 67.2096 33.2258 65.7374 -925.802 ENERGY: 2544800 6457.0514 12291.6689 4982.4403 244.0843 -113366.5069 1166.0727 1.8841 0.0000 35104.5443 -53118.7610 307.5642 -88223.3053 -52931.0632 308.8068 -12438.8898 -350.5645 456935.4999 6.5646 4.3261 SMD 2544900 -26.5471 -1.35262 -20.7108 0 -0 44.4501 PRESSURE: 2544900 -11059 77.658 402.098 77.658 -11407.4 -184.096 397.646 -200.108 -13113.5 GPRESSURE: 2544900 1053.3 -150.269 190.402 -53.1928 944.045 -1.953 228.262 -61.2547 -927.674 PRESSAVG: 2544900 622.878 27.6019 150.799 27.6019 483.706 24.4873 151.61 15.0092 -1092.55 GPRESSAVG: 2544900 631.818 24.246 139.821 30.0998 481.58 32.0951 138.942 13.6482 -1085.96 ENERGY: 2544900 6371.4240 12175.0558 5041.3078 237.3125 -113396.7772 1163.1375 1.4854 0.0000 35310.2331 -53096.8210 309.3663 -88407.0542 -52915.3778 308.5332 -11859.9825 356.5573 457028.1390 4.6779 9.1452 SMD 2545000 -27.1456 -1.5045 -20.5996 0 -0 36.655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2545000 -11510.2 245.848 -1.76465 245.848 -11519.7 54.4239 6.84685 25.3889 -13317.4 GPRESSURE: 2545000 634.124 12.6838 169.382 111.167 776.845 194.95 53.1484 56.4034 -1302.18 PRESSAVG: 2545000 651.804 48.6273 57.9519 48.6273 544.246 -35.2889 52.4944 -53.2279 -1125.41 GPRESSAVG: 2545000 637.355 52.3684 64.2234 41.607 546.875 -37.3661 46.6957 -52.9199 -1123.93 TIMING: 2545000 CPU: 59207.5, 0.0235177/step Wall: 59207.5, 0.0235177/step, 22.5705 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2545000 6358.9126 12212.7620 5025.4959 240.2276 -113476.0309 1325.9673 1.8793 0.0000 35222.9205 -53087.8658 308.6013 -88310.7863 -52897.4658 308.5751 -12115.7707 36.2627 456635.4710 23.5452 20.1010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2545000 WRITING COORDINATES TO DCD FILE AT STEP 2545000 WRITING COORDINATES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART VELOCITIES SMD 2545100 -26.9222 -2.20997 -20.949 0 -0 60.8653 PRESSURE: 2545100 -11449.2 91.2927 0.648549 91.2927 -11876.9 88.123 6.04534 75.6003 -13339.9 GPRESSURE: 2545100 721.281 66.8199 6.52824 -29.1384 353.911 -22.5346 128.708 12.3288 -1138.34 PRESSAVG: 2545100 568.424 -42.7047 111.699 -42.7047 475.78 3.34999 125.519 -19.1453 -1143.49 GPRESSAVG: 2545100 575.137 -49.2053 108.387 -43.4878 474.919 -3.54485 135.732 -10.5665 -1143.57 ENERGY: 2545100 6385.6978 12192.5651 5006.9977 253.3694 -113274.7553 1217.3344 1.5236 0.0000 35298.2916 -52918.9757 309.2617 -88217.2673 -52733.5695 308.3234 -12222.0078 -21.0495 457538.5649 -33.0959 -31.1716 SMD 2545200 -27.1483 -2.20131 -20.9748 0 -0 62.5834 PRESSURE: 2545200 -12133.4 -210.821 157.839 -210.821 -11922.6 50.1836 154.267 39.6751 -13764.4 GPRESSURE: 2545200 142.238 -64.4829 205.223 -200.335 199.743 212.224 101.434 72.7917 -1731.12 PRESSAVG: 2545200 710.45 -64.846 -120.293 -64.846 514.742 32.4374 -120.408 19.754 -1130.85 GPRESSAVG: 2545200 709.385 -56.7076 -106.462 -66.6213 514.131 40.2013 -122.103 14.0416 -1125.49 ENERGY: 2545200 6450.3251 12187.6571 4983.4443 235.2899 -113452.0508 1150.7871 1.0974 0.0000 35521.9372 -52921.5127 311.2211 -88443.4499 -52732.0425 310.2057 -12606.7821 -463.0460 456469.3742 31.4488 32.6760 SMD 2545300 -27.3148 -1.83346 -20.8238 0 -0 52.0283 PRESSURE: 2545300 -12195.8 197.834 -348.467 197.834 -11881.2 15.8157 -353.024 0.480108 -13658.8 GPRESSURE: 2545300 222.936 44.1999 -262.47 149.087 270.171 26.7806 -207.665 152.338 -1504.68 PRESSAVG: 2545300 570.633 -105.91 -10.2467 -105.91 549.181 -11.2828 -20.2272 -22.0778 -1136.05 GPRESSAVG: 2545300 566.436 -107.218 -20.7328 -97.4691 547.55 -13.5337 -13.1576 -16.7291 -1135.44 ENERGY: 2545300 6424.7229 12295.1536 5034.0707 252.4862 -112945.8478 945.3731 1.1013 0.0000 35087.4685 -52905.4715 307.4146 -87992.9399 -52718.8412 309.9903 -12578.6201 -337.1908 457227.5361 -5.4113 -7.1500 SMD 2545400 -27.0467 -1.95896 -20.871 0 -0 55.2324 PRESSURE: 2545400 -11442.3 -0.740679 64.7613 -0.740678 -11485.4 -153.009 41.0591 -159.045 -13042.8 GPRESSURE: 2545400 1031.08 -9.86746 -174.001 -40.0029 779.727 -84.3225 81.7973 -103.625 -758.917 PRESSAVG: 2545400 653.923 -67.2511 -47.4593 -67.2511 489.336 99.8431 -61.9036 93.0931 -1113.89 GPRESSAVG: 2545400 658.036 -64.4835 -47.2121 -67.286 489.229 103.726 -63.0031 90.9478 -1117.76 ENERGY: 2545400 6341.0308 12262.1308 5041.9633 254.7488 -113531.2839 1394.5490 1.4924 0.0000 35204.9500 -53030.4188 308.4439 -88235.3689 -52849.5962 309.6837 -11990.1517 350.6301 455331.2856 9.7897 9.8347 SMD 2545500 -27.1065 -2.09529 -20.7147 0 -0 44.3085 PRESSURE: 2545500 -11424.7 91.3743 358.197 91.3743 -11951.1 -174.149 362.28 -183.575 -13365 GPRESSURE: 2545500 813.625 137.666 269.748 103.762 381.405 -99.4124 293.404 36.3935 -1192.66 PRESSAVG: 2545500 663.883 -28.7162 -24.7232 -28.7162 517.249 -4.81887 -34.3975 -15.0354 -1251.09 GPRESSAVG: 2545500 666.262 -35.1646 -24.9316 -23.9019 516.595 -3.19192 -35.4461 -19.8547 -1256.29 ENERGY: 2545500 6421.7826 12148.9234 5052.8182 245.0142 -113234.8179 1133.0483 1.5550 0.0000 35227.1935 -53004.4825 308.6388 -88231.6761 -52820.4292 309.4351 -12246.9320 0.7886 455628.3784 -23.3187 -24.4782 SMD 2545600 -27.4187 -2.17172 -20.5409 0 -0 32.1587 PRESSURE: 2545600 -12082.7 -74.8656 -240.211 -74.8656 -11711.5 -183.828 -221.008 -199.092 -13652 GPRESSURE: 2545600 478.856 139.443 103.048 114.196 382.954 -5.10677 -55.2674 -183.794 -1629.73 PRESSAVG: 2545600 698.333 -45.1304 49.3501 -45.1304 530.832 59.9425 58.787 49.0547 -1177.8 GPRESSAVG: 2545600 699.06 -31.0278 59.686 -49.2952 530.329 56.8335 52.2401 63.9377 -1177.85 ENERGY: 2545600 6467.4848 12173.8526 5015.4022 250.6012 -113434.9537 1191.5503 0.9981 0.0000 35372.7971 -52962.2675 309.9144 -88335.0646 -52770.6362 309.8194 -12482.0595 -255.9735 455642.3302 17.1223 17.1810 SMD 2545700 -27.4075 -2.48633 -20.7651 0 -0 47.6671 PRESSURE: 2545700 -11847.6 -77.3154 104.052 -77.3154 -11975.1 136.228 114.148 120.86 -13951.1 GPRESSURE: 2545700 266.104 -29.0681 31.9798 60.5582 55.2047 289.837 194.478 176.121 -1711.28 PRESSAVG: 2545700 629.348 -32.5787 49.7498 -32.5787 567.473 6.48716 62.3951 -7.22548 -1207.81 GPRESSAVG: 2545700 634.164 -39.2356 43.0809 -37.9001 571.865 10.1438 56.8088 -27.8598 -1207.19 ENERGY: 2545700 6468.0223 12226.1915 5058.4356 257.0468 -112968.6123 818.2153 0.7415 0.0000 35141.5381 -52998.4212 307.8883 -88139.9594 -52817.6989 309.4425 -12591.2760 -463.3230 457174.3382 -3.6628 -0.3871 SMD 2545800 -27.7756 -2.97192 -20.8708 0 -0 54.9406 PRESSURE: 2545800 -11660.7 -131.906 -174.024 -131.906 -11249.7 53.1428 -166.302 23.0536 -12827.1 GPRESSURE: 2545800 743.573 -35.8276 -239.812 -31.4444 955.495 -123.604 -154.042 137.448 -720.179 PRESSAVG: 2545800 719.732 -97.7205 68.1624 -97.7205 570.672 39.5395 74.2324 18.0802 -1325.82 GPRESSAVG: 2545800 710.736 -98.4386 59.1794 -99.4313 575.688 32.3328 81.9096 14.4564 -1325.9 ENERGY: 2545800 6439.7037 12247.6161 5049.4737 260.1481 -113673.3637 1382.1287 1.9877 0.0000 35281.4511 -53010.8547 309.1141 -88292.3058 -52829.1826 309.8971 -11912.4882 326.2965 455430.1260 -11.8054 -13.1587 SMD 2545900 -27.8341 -3.24897 -21.0571 0 -0 67.817 PRESSURE: 2545900 -11866.5 -540.488 385.522 -540.488 -11304.4 -32.93 396.525 -52.3578 -13311.1 GPRESSURE: 2545900 814.678 -418.811 228.983 -342.985 866.528 -121.938 177.34 -70.752 -973.405 PRESSAVG: 2545900 555.281 -165.129 111.504 -165.129 573.228 22.9509 137.223 -6.38422 -1098.94 GPRESSAVG: 2545900 564.814 -162.621 114.797 -166.166 564.32 22.6633 129.34 5.15855 -1093.65 ENERGY: 2545900 6272.1155 12150.1258 5064.4824 249.8647 -113559.7920 1465.3844 1.3800 0.0000 35281.8617 -53074.5774 309.1177 -88356.4391 -52885.0990 309.0081 -12160.6662 235.9338 455569.7594 9.8564 11.8266 SMD 2546000 -27.6287 -2.76054 -20.6793 0 -0 41.4999 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2546000 -11885.2 -580.333 163.177 -580.333 -11568.6 93.4127 159.076 72.327 -13439.4 GPRESSURE: 2546000 100.083 -426.485 204.508 -377.573 306.644 96.9236 107.707 248.462 -1260.36 PRESSAVG: 2546000 582.244 -203.765 57.7844 -203.765 562.118 -23.9842 69.5964 -47.0302 -1149.93 GPRESSAVG: 2546000 570.933 -204.354 57.5084 -198.646 567.344 -20.2981 70.3571 -37.2232 -1153.12 TIMING: 2546000 CPU: 59230.7, 0.0232752/step Wall: 59230.7, 0.0232752/step, 22.3313 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2546000 6367.7827 12210.9506 5011.2946 234.6037 -113459.1713 1262.4386 2.3376 0.0000 35211.5951 -53158.1683 308.5021 -88369.7634 -52974.0304 308.4502 -12297.7325 -284.5449 456188.8895 -1.8562 -4.9487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2546000 WRITING COORDINATES TO DCD FILE AT STEP 2546000 WRITING COORDINATES TO RESTART FILE AT STEP 2546000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2546000 FINISHED WRITING RESTART VELOCITIES SMD 2546100 -27.4108 -2.49603 -21.0143 0 -0 64.7029 PRESSURE: 2546100 -11199.8 -330.782 276.579 -330.782 -11555.7 -54.2478 270.171 -68.767 -13327 GPRESSURE: 2546100 985.954 -273.457 322.576 -244.614 486.665 -42.4992 204.351 25.9023 -1166.28 PRESSAVG: 2546100 571.284 -125.344 200.171 -125.344 559.975 106.365 197.692 85.9655 -1129.44 GPRESSAVG: 2546100 573.608 -134.048 204.026 -125.602 547.955 108.666 206.899 76.4764 -1128.36 ENERGY: 2546100 6393.0032 12186.3965 5014.9442 240.7049 -113439.3629 1281.8936 1.5406 0.0000 35109.2794 -53211.6006 307.6057 -88320.8799 -53026.7793 308.9455 -12027.4988 102.1117 456079.5061 0.6058 -2.2662 SMD 2546200 -27.2991 -2.10166 -21.3258 0 -0 86.2824 PRESSURE: 2546200 -11865.3 -435.439 -225.075 -435.439 -12485.7 282.082 -238.416 266.842 -13701.9 GPRESSURE: 2546200 220.781 -246.403 -317.959 -213.133 -126.03 156.21 -147.58 77.8751 -1622.28 PRESSAVG: 2546200 664.808 -157.02 78.3242 -157.02 526.699 83.8353 69.0807 71.0522 -1194.07 GPRESSAVG: 2546200 668.197 -146.269 76.5146 -155.842 535.164 79.9126 55.7208 68.7138 -1192.12 ENERGY: 2546200 6374.1139 12218.8553 5071.5170 236.7197 -113214.0347 935.0426 1.2272 0.0000 35224.9365 -53151.6226 308.6190 -88376.5591 -52964.6060 308.6161 -12684.2866 -509.1775 457154.1336 -0.8552 3.7458 SMD 2546300 -27.3829 -2.18246 -21.5254 0 -0 100.078 PRESSURE: 2546300 -11722.9 -28.7369 -10.6906 -28.7369 -12095.7 162.917 -17.4952 151.882 -13211.2 GPRESSURE: 2546300 501.814 42.1341 -1.917 -145.757 172.166 158.097 -31.3238 -96.4312 -1046.25 PRESSAVG: 2546300 592.207 -98.0606 165.767 -98.0606 445.561 120.767 156.915 103.434 -1069.37 GPRESSAVG: 2546300 599.427 -100.614 174.906 -102.879 454.479 121.524 162.034 103.419 -1077.71 ENERGY: 2546300 6383.6777 12117.2810 5022.1566 237.1403 -113624.2883 1341.4229 0.9425 0.0000 35344.6804 -53176.9870 309.6681 -88521.6673 -52996.4755 308.6133 -12343.2344 -124.0915 456004.1002 -10.5341 -7.9330 SMD 2546400 -27.386 -2.16173 -21.3699 0 -0 89.2057 PRESSURE: 2546400 -12062.7 89.9944 -41.7706 89.9944 -11895.6 15.9558 -35.1315 -9.50825 -13672.3 GPRESSURE: 2546400 479.396 185.635 -98.5582 103.294 223.586 7.60928 20.2286 45.909 -1374.02 PRESSAVG: 2546400 644.973 38.4281 114.434 38.4281 471.111 84.3312 120.64 61.847 -1118.65 GPRESSAVG: 2546400 639.025 33.8824 105.357 47.0425 468.063 87.4697 131.357 62.2633 -1117.94 ENERGY: 2546400 6423.5712 12247.8293 5044.0765 241.1843 -113755.8030 1196.6741 1.9682 0.0000 35317.7743 -53282.7251 309.4324 -88600.4995 -53098.2723 309.9086 -12543.5176 -223.6806 454002.5827 -0.8564 -3.6155 SMD 2546500 -26.7055 -1.57571 -20.8382 0 -0 52.1916 PRESSURE: 2546500 -11437.8 -75.5868 225.387 -75.5868 -11540.8 -185.626 232.39 -218.515 -13137 GPRESSURE: 2546500 1026.34 -8.16126 59.327 -86.7749 750.013 -40.6716 325.538 -126.094 -725.74 PRESSAVG: 2546500 508.815 -62.0716 29.5532 -62.0716 573.502 80.4329 36.3462 52.2493 -1063.35 GPRESSAVG: 2546500 505.223 -66.1391 31.7062 -59.9171 571.551 82.5357 29.6319 53.9169 -1051.22 ENERGY: 2546500 6330.2504 12143.3628 5038.0712 265.2186 -113773.8124 1347.5144 3.0420 0.0000 35355.9070 -53290.4459 309.7665 -88646.3529 -53103.6441 309.1172 -12038.5378 350.2034 454089.5048 6.3234 8.5192 SMD 2546600 -26.5726 -1.07853 -20.2245 0 -0 9.48663 PRESSURE: 2546600 -11295.8 120.891 94.9008 120.891 -11436.6 -90.9061 99.6624 -122.831 -12899.3 GPRESSURE: 2546600 868.236 -83.1041 10.6951 -45.4596 1029.05 -186.723 -15.0311 8.06369 -844.072 PRESSAVG: 2546600 609.918 -24.2341 83.0157 -24.2341 489.838 -21.6148 95.999 -55.1166 -1095.33 GPRESSAVG: 2546600 607.758 -25.1371 82.1744 -29.6738 490.279 -21.3343 98.182 -61.6281 -1100.35 ENERGY: 2546600 6435.8463 12183.0385 5015.1581 235.1686 -113354.7720 1176.9832 2.5736 0.0000 35103.1588 -53202.8448 307.5520 -88306.0036 -53013.5980 308.3248 -11877.2417 351.0709 454860.3696 1.4741 -0.7712 SMD 2546700 -26.6252 -1.58796 -19.6148 0 0 -32.9446 PRESSURE: 2546700 -11973.4 106.28 -23.7556 106.28 -12268.4 -185.758 -19.4783 -206.027 -13481.9 GPRESSURE: 2546700 337.98 -3.77609 -89.3886 -72.1951 157.328 -32.0784 -25.3488 -145.981 -1165.15 PRESSAVG: 2546700 642.245 -58.3665 66.7769 -58.3665 505.56 126.102 77.6279 94.7012 -1196.44 GPRESSAVG: 2546700 640.846 -50.7682 74.7345 -67.0643 501.615 122.655 78.1131 100.717 -1206.04 ENERGY: 2546700 6444.5195 12196.6489 5006.5507 230.6178 -113577.2287 1343.0771 1.1669 0.0000 35250.1711 -53104.4767 308.8401 -88354.6478 -52915.5855 308.5010 -12574.5478 -223.2819 454567.8950 -16.2103 -21.1939 SMD 2546800 -27.176 -1.64519 -19.4481 0 0 -44.5957 PRESSURE: 2546800 -11694.3 404.767 2.133 404.767 -12358.2 369.707 11.751 346.027 -13007.5 GPRESSURE: 2546800 87.2398 154.416 24.8135 187.319 -38.3523 475.473 -20.3737 98.8411 -953.653 PRESSAVG: 2546800 668.05 -18.6337 65.5937 -18.6337 376.701 94.6639 68.2991 80.3179 -1063.68 GPRESSAVG: 2546800 667.961 -18.4913 61.2898 -9.77412 375.343 94.7534 64.6813 72.1518 -1057.76 ENERGY: 2546800 6423.6229 12133.2743 5063.0862 261.1021 -113297.8193 1034.9727 1.1689 0.0000 35300.4663 -53080.1259 309.2807 -88380.5922 -52891.3261 309.1969 -12353.3484 -301.5886 455885.8855 -6.3110 -4.8184 SMD 2546900 -26.4778 -1.83315 -19.5391 0 0 -38.3488 PRESSURE: 2546900 -11020.9 -199.162 96.2216 -199.162 -11070.9 161.79 82.5342 149.484 -12395 GPRESSURE: 2546900 886.923 -171.209 134.516 -166.534 817.146 26.6222 105.269 95.626 -404.874 PRESSAVG: 2546900 479.327 22.8296 141.511 22.8296 534.828 110.751 133.539 94.501 -995.608 GPRESSAVG: 2546900 481.496 21.5573 136.597 20.7316 529.556 103.725 130.611 100.246 -997.031 ENERGY: 2546900 6352.1084 12140.6343 5019.2785 251.8403 -113228.7190 1173.8942 1.7332 0.0000 35231.2802 -53057.9500 308.6746 -88289.2301 -52870.0677 308.6338 -11495.6295 433.0651 455127.6158 6.1823 4.6740 SMD 2547000 -26.3601 -1.83022 -19.7309 0 0 -25.0863 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2547000 -11829.7 -7.14318 299.366 -7.14318 -11709.5 -42.997 278.647 -57.1527 -12884.9 GPRESSURE: 2547000 339.689 101.824 244.913 -58.5874 427.106 -155.345 264.001 -185.414 -901.52 PRESSAVG: 2547000 525.892 9.22322 173.264 9.22322 491.889 81.3064 157.827 66.7897 -1042.7 GPRESSAVG: 2547000 529.151 7.95764 179.549 18.5083 501.551 77.5666 151.881 66.6904 -1040.03 TIMING: 2547000 CPU: 59254, 0.0233137/step Wall: 59254, 0.0233137/step, 22.3618 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2547000 6531.2517 12176.9369 5025.5692 260.0275 -113227.6079 986.6808 1.7056 0.0000 35156.1831 -53089.2529 308.0166 -88245.4360 -52906.7317 308.5707 -12141.3750 -44.9082 453765.4700 -8.3079 -3.1085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2547000 WRITING COORDINATES TO DCD FILE AT STEP 2547000 WRITING COORDINATES TO RESTART FILE AT STEP 2547000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2547000 FINISHED WRITING RESTART VELOCITIES SMD 2547100 -26.5283 -1.67165 -19.7967 0 0 -20.587 PRESSURE: 2547100 -11790.1 165.118 366.805 165.118 -11172.2 426.278 352.865 410.932 -13151.3 GPRESSURE: 2547100 739.578 166.877 106.542 246.835 1036.91 264.836 -66.0927 119.968 -904.438 PRESSAVG: 2547100 538.607 28.6866 175.515 28.6866 538.516 120.192 152.993 105.647 -1054.83 GPRESSAVG: 2547100 538.214 33.8898 167.687 18.0025 542.111 134.662 162.441 100.891 -1055.09 ENERGY: 2547100 6350.0516 12261.3302 5049.1847 282.6066 -113303.2029 1167.2924 2.4575 0.0000 35164.1550 -53026.1249 308.0865 -88190.2799 -52840.5465 309.7187 -12037.8935 290.6849 453779.7606 7.4316 8.4104 SMD 2547200 -26.8835 -1.8142 -19.4949 0 0 -41.6245 PRESSURE: 2547200 -11513.5 23.0205 102.018 23.0205 -12119 287.881 94.0221 272.992 -12792.7 GPRESSURE: 2547200 667.828 75.8664 -222.288 -1.34644 280.781 15.4972 -9.26747 42.0364 -699.419 PRESSAVG: 2547200 468.569 33.4354 119.433 33.4354 511.369 127.328 110.239 114.851 -1086.12 GPRESSAVG: 2547200 465.245 30.5731 116.693 29.6647 513.341 113.781 86.8903 130.661 -1088.69 ENERGY: 2547200 6336.7576 12243.3864 4960.3455 236.7034 -113183.9888 1057.0252 2.7049 0.0000 35412.5025 -52934.5634 310.2623 -88347.0658 -52745.2556 309.0432 -12141.7652 83.0633 453850.2763 -35.3954 -36.7008 SMD 2547300 -27.1241 -1.82131 -19.4643 0 0 -43.8204 PRESSURE: 2547300 -11443.6 -273.837 213.215 -273.837 -11719.2 267.372 216.351 243.49 -13352 GPRESSURE: 2547300 638.078 -211.745 97.8346 -245.871 392.237 117.536 56.3943 -6.32326 -1239.62 PRESSAVG: 2547300 491.16 -64.018 12.9553 -64.018 578.348 186.902 10.5649 169.373 -1033.55 GPRESSAVG: 2547300 489.077 -50.4097 17.9777 -58.7716 570.899 198.355 37.0749 156.427 -1035.23 ENERGY: 2547300 6360.1511 12273.6306 4985.0348 247.5210 -113300.1225 1124.4039 2.7447 0.0000 35407.1259 -52899.5106 310.2152 -88306.6365 -52719.6826 310.0503 -12171.6067 -69.7686 454842.8413 11.9852 8.2483 SMD 2547400 -27.4887 -2.12179 -19.5354 0 0 -38.9479 PRESSURE: 2547400 -11997.8 -49.3944 -8.12517 -49.3944 -11878.4 332.513 8.24559 294.6 -13667.2 GPRESSURE: 2547400 308.606 -34.451 -60.005 -175.153 285.575 288.485 30.111 196.855 -1457.03 PRESSAVG: 2547400 640.352 -1.99653 125.829 -1.99653 551.107 180.569 139.483 144.963 -1184.1 GPRESSAVG: 2547400 641.154 -15.895 129.922 2.34309 546.528 177.83 144.112 146.919 -1176.17 ENERGY: 2547400 6476.0101 12176.5622 5043.1590 256.9888 -113419.9456 1243.5122 3.6793 0.0000 35168.1012 -53051.9327 308.1210 -88220.0339 -52869.6807 309.4996 -12514.4438 -287.6166 454720.3881 2.4517 3.8362 SMD 2547500 -27.4125 -2.30633 -19.661 0 0 -30.2911 PRESSURE: 2547500 -11660.4 -262.013 167.821 -262.013 -11235.7 -8.98761 165.919 -34.5976 -13067.4 GPRESSURE: 2547500 843.435 -61.959 169.165 -46.1367 971.837 -98.8028 5.03777 -217.737 -920.993 PRESSAVG: 2547500 561.062 30.0795 78.5147 30.0795 533.765 120.063 87.9687 84.5849 -1134.11 GPRESSAVG: 2547500 558.834 28.9474 82.8092 29.0904 539.528 129.441 88.9576 81.2711 -1138.7 ENERGY: 2547500 6411.9080 12320.2081 5018.6801 258.1223 -113365.2343 1179.2175 2.3765 0.0000 35135.0873 -53039.6344 307.8318 -88174.7217 -52856.6363 309.4576 -11987.8614 298.0931 455369.0445 -13.0951 -13.4468 SMD 2547600 -27.399 -2.63017 -19.8896 0 0 -14.4765 PRESSURE: 2547600 -11806.5 -69.3141 50.3442 -69.3141 -11952.4 312.354 31.0806 291.248 -13420.6 GPRESSURE: 2547600 540.904 17.3668 69.9265 -79.7641 417.468 103.05 -100.531 129.345 -1483.27 PRESSAVG: 2547600 531.475 -0.730776 17.3751 -0.730776 573.566 122.103 10.2156 96.7077 -1099.05 GPRESSAVG: 2547600 535.53 2.99946 0.282135 -5.07201 579.277 110.104 11.1806 113.474 -1114.15 ENERGY: 2547600 6384.9631 12129.7237 5028.0068 255.1781 -113071.0470 1050.9607 2.0081 0.0000 35196.9137 -53023.2929 308.3735 -88220.2066 -52839.8934 309.1814 -12393.1658 -174.9675 456837.0545 1.9975 0.2200 SMD 2547700 -27.4112 -2.3169 -19.9072 0 0 -13.3275 PRESSURE: 2547700 -11304.4 -47.9089 17.7299 -47.9089 -11520.2 -401.137 4.30547 -427.341 -13491.3 GPRESSURE: 2547700 743.219 -6.53513 99.9098 -121.044 694.256 -326.092 10.4941 -495.392 -1345.61 PRESSAVG: 2547700 629.59 51.5573 51.4544 51.5573 604.833 127.546 45.499 95.0091 -1192.05 GPRESSAVG: 2547700 625.868 38.4354 59.5107 48.3815 598.973 132.052 36.5996 80.9127 -1181.93 ENERGY: 2547700 6393.4385 12095.5335 5042.7007 269.0657 -113211.1770 1225.7967 3.0323 0.0000 35194.3199 -52987.2897 308.3507 -88181.6095 -52810.0095 308.4598 -12105.3024 30.6219 456668.5631 14.1244 14.3037 SMD 2547800 -27.0986 -1.82866 -20.0285 0 0 -4.96889 PRESSURE: 2547800 -11866 -367.104 24.6299 -367.104 -12179.1 158.225 8.42418 144.197 -13819 GPRESSURE: 2547800 87.3734 -269.629 95.0638 -174.622 3.59076 127.485 -231.947 178.819 -1961.42 PRESSAVG: 2547800 573.239 -0.141854 115.286 -0.141854 593.791 32.0628 96.8954 13.0635 -1187.95 GPRESSAVG: 2547800 576.319 12.3441 109.214 0.91684 591.863 25.972 104.407 20.3206 -1185.28 ENERGY: 2547800 6387.3976 12383.1132 5054.6343 273.6045 -113312.4377 1080.4234 1.8743 0.0000 35217.9653 -52913.4250 308.5579 -88131.3903 -52735.1225 309.1716 -12621.3797 -623.4859 456739.0370 -6.9722 -5.6999 SMD 2547900 -27.0413 -1.31431 -19.7168 0 0 -26.6923 PRESSURE: 2547900 -11404.2 -15.5263 206.441 -15.5263 -11155.2 14.3587 200.959 -9.57777 -13076.2 GPRESSURE: 2547900 997.911 140.354 317.276 -38.2306 800.496 82.7599 182.633 316.814 -697.082 PRESSAVG: 2547900 602.837 -21.5861 103.289 -21.5861 729.616 111.719 94.6061 90.0039 -1357.35 GPRESSAVG: 2547900 618.943 -15.6439 111.807 -20.4845 728.068 114.484 81.1801 92.1249 -1364.88 ENERGY: 2547900 6430.8767 12088.0305 5072.3416 252.8624 -113560.9913 1383.7438 2.1011 0.0000 35405.3546 -52925.6806 310.1997 -88331.0352 -52739.9217 309.7118 -11878.5232 367.1084 454091.1473 -8.3006 -5.9561 SMD 2548000 -27.2057 -1.74372 -19.8905 0 0 -14.693 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2548000 -11463.6 -107.122 345.544 -107.122 -11376.6 -149.644 355.08 -177.891 -13909.7 GPRESSURE: 2548000 730.966 -115.223 312.338 95.9961 477.333 -189.449 285.122 -48.2222 -1432.49 PRESSAVG: 2548000 624.87 -21.8694 91.1186 -21.8694 660.099 67.1225 90.0837 43.7799 -1284.85 GPRESSAVG: 2548000 618.077 -32.8209 89.7235 -19.0866 659.501 65.1223 87.823 44.4592 -1278.52 TIMING: 2548000 CPU: 59277.3, 0.0232588/step Wall: 59277.3, 0.0232588/step, 22.3026 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2548000 6417.5559 12103.5271 5046.0074 241.5997 -113147.2954 1023.1650 2.8367 0.0000 35237.7657 -53074.8379 308.7314 -88312.6037 -52896.2775 309.0312 -12249.9714 -74.7306 455566.5583 0.0411 -0.3148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2548000 WRITING COORDINATES TO DCD FILE AT STEP 2548000 WRITING COORDINATES TO RESTART FILE AT STEP 2548000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2548000 FINISHED WRITING RESTART VELOCITIES SMD 2548100 -27.3601 -2.16791 -19.8368 0 0 -18.4977 PRESSURE: 2548100 -12239.2 -343.907 -386.402 -343.907 -10916.5 56.0507 -380.457 39.8558 -13938.5 GPRESSURE: 2548100 510.506 -170.654 -197.877 -341.759 763.362 106.684 -427.497 94.7981 -1497.47 PRESSAVG: 2548100 515.352 -38.4078 8.79371 -38.4078 716.361 78.6352 31.297 47.1261 -1260.28 GPRESSAVG: 2548100 518.154 -26.9277 5.39283 -43.9055 726.006 74.9557 41.6624 36.1519 -1259.56 ENERGY: 2548100 6358.0872 12266.7062 5011.1582 258.2914 -113360.8344 1100.8288 2.0152 0.0000 35254.9882 -53108.7593 308.8823 -88363.7475 -52924.0048 309.0625 -12364.7437 -74.5347 455159.2494 -9.5222 -5.1322 SMD 2548200 -27.1934 -2.48499 -20.1481 0 -0 3.06513 PRESSURE: 2548200 -12141.9 -78.4937 -61.3571 -78.4937 -11439.4 208.615 -35.5433 188.086 -13480.6 GPRESSURE: 2548200 453.777 -54.6897 -17.0366 -65.6619 792.556 254.137 195.64 214.07 -1097.48 PRESSAVG: 2548200 602.304 -35.5688 42.4986 -35.5688 712.399 8.31949 57.7185 -10.6433 -1322.87 GPRESSAVG: 2548200 597.882 -39.4237 50.0826 -26.7059 706.232 18.5879 59.4711 -10.1946 -1319.64 ENERGY: 2548200 6368.4995 12293.7966 5007.3539 251.7751 -113426.7740 1151.7386 3.4185 0.0000 35277.9343 -53072.2575 309.0833 -88350.1917 -52891.8336 309.6785 -12353.9536 49.6170 455610.4739 -2.7216 -5.1761 LDB: ============= START OF LOAD BALANCING ============== 59326.3 LDB: ============== END OF LOAD BALANCING =============== 59326.3 SMD 2548300 -27.4311 -2.4348 -20.4182 0 -0 21.7596 PRESSURE: 2548300 -11532.7 -188.871 9.36745 -188.871 -11710.3 -107.015 19.1819 -123.671 -13867.4 GPRESSURE: 2548300 711.881 -275.313 65.0273 -230.755 628.876 42.8254 -22.6353 -6.60149 -1443.67 PRESSAVG: 2548300 632.837 -28.4739 118.627 -28.4739 663.157 16.5301 138.545 -1.8086 -1317.18 GPRESSAVG: 2548300 623.649 -34.6121 122.775 -30.9338 666.481 11.3484 138.32 9.45147 -1320.31 ENERGY: 2548300 6386.9069 12263.8112 5064.8466 248.6604 -113497.6123 1216.4366 1.7543 0.0000 35237.2925 -53077.9040 308.7272 -88315.1964 -52902.0171 309.2185 -12370.1139 -34.3035 455119.7943 -7.0630 -10.0592 LDB: ============= START OF LOAD BALANCING ============== 59328.6 LDB: TIME 59328.6 LOAD: AVG 1.54438 MAX 1.58223 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26253 LDB: TIME 59328.6 LOAD: AVG 1.54438 MAX 1.58223 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26253 LDB: ============== END OF LOAD BALANCING =============== 59328.6 SMD 2548400 -27.7352 -2.24768 -20.3696 0 -0 18.3131 PRESSURE: 2548400 -11388.1 -34.2198 178.145 -34.2198 -11443.8 589.396 213.663 561.213 -13554.5 GPRESSURE: 2548400 1185.24 43.6574 -33.4456 -61.8057 649.252 426.997 -19.6923 334.51 -1352.31 PRESSAVG: 2548400 764.537 26.8223 113.324 26.8223 676.036 100.171 122.87 83.1629 -1450.38 GPRESSAVG: 2548400 762.977 32.139 100.826 21.6205 668.475 111.037 116.186 75.0278 -1449.21 ENERGY: 2548400 6386.6299 12287.2886 5000.3190 242.2625 -113255.8857 1182.4545 1.2170 0.0000 35026.5535 -53129.1607 306.8809 -88155.7142 -52948.2850 309.2156 -12128.8143 160.7245 455171.6801 -3.2683 -5.9186 SMD 2548500 -27.156 -1.9217 -20.4031 0 -0 20.5696 PRESSURE: 2548500 -12099.2 -195.285 -4.12584 -195.285 -11665.6 0.494093 1.31465 -12.3899 -13118.7 GPRESSURE: 2548500 171.401 -4.59356 146.812 -118.719 396.829 7.7081 -14.3867 81.2705 -988.172 PRESSAVG: 2548500 723.07 19.1297 101.348 19.1297 602.724 97.1521 118.902 77.4677 -1396.46 GPRESSAVG: 2548500 732.63 16.232 109.915 23.8138 605.571 88.6031 119.076 70.9235 -1406.24 ENERGY: 2548500 6350.3990 12397.2099 5078.9040 254.6801 -113446.1410 1166.7925 0.9373 0.0000 35132.6220 -53064.5962 307.8102 -88197.2182 -52879.2845 309.3314 -12294.4849 -139.9807 454604.7814 -23.5562 -22.6781 SMD 2548600 -27.246 -1.72944 -20.2556 0 -0 10.2572 PRESSURE: 2548600 -11326.2 210.55 132.255 210.55 -11344.5 501.013 130.691 487.818 -13564.4 GPRESSURE: 2548600 844.815 120.785 35.0307 84.8563 568.676 465.503 104.179 368.493 -1281.53 PRESSAVG: 2548600 706.044 20.5654 -21.3978 20.5654 572.281 40.3119 -12.9138 24.8379 -1199.73 GPRESSAVG: 2548600 690.629 11.7531 -16.1744 19.9937 576.206 44.711 -9.02991 33.9378 -1190.28 ENERGY: 2548600 6339.5883 12326.7968 5031.4073 252.3786 -113128.0910 976.9701 1.5551 0.0000 35223.1026 -52976.2923 308.6029 -88199.3949 -52796.5015 309.4205 -12078.3727 43.9870 455434.7457 26.1990 25.5176 SMD 2548700 -27.442 -1.7462 -19.907 0 0 -14.0328 PRESSURE: 2548700 -11640.2 247.592 443.772 247.592 -11484.3 86.6586 460.961 66.1311 -13490.2 GPRESSURE: 2548700 441.059 261.989 185.031 27.3408 480.212 -69.8967 193.68 209.696 -1412.35 PRESSAVG: 2548700 606.674 -27.5743 120.365 -27.5743 516.309 50.8479 124.342 36.7113 -1124.67 GPRESSAVG: 2548700 619.605 -14.5436 110.32 -30.3335 514.897 44.5372 116.994 44.174 -1127.18 ENERGY: 2548700 6386.8291 12359.9776 4990.7960 268.4483 -113191.1656 969.9936 0.5857 0.0000 35165.6924 -53048.8429 308.0999 -88214.5353 -52864.1770 309.1659 -12204.9114 -163.6923 456056.1925 -0.5636 2.4399 SMD 2548800 -27.6592 -2.22185 -19.9415 0 0 -11.7058 PRESSURE: 2548800 -11664.5 213.234 335.545 213.234 -11607.7 242.658 350.088 223.984 -12994.6 GPRESSURE: 2548800 637.596 154.353 218.326 169.494 477.417 145.436 398.701 235.977 -1033.7 PRESSAVG: 2548800 660.109 -39.273 121.627 -39.273 617.496 14.0324 135.749 -0.465548 -1307.51 GPRESSAVG: 2548800 660.295 -43.3036 117.68 -32.2556 620.713 12.0235 146.437 1.4609 -1305.03 ENERGY: 2548800 6374.7513 12258.1778 5007.6906 256.3319 -113318.9617 1102.2996 1.0978 0.0000 35273.4097 -53045.2029 309.0437 -88318.6127 -52863.8320 308.9834 -12088.9241 27.1044 455165.8702 -9.9687 -8.0073 SMD 2548900 -27.6124 -2.10872 -19.8612 0 0 -17.3563 PRESSURE: 2548900 -11896.2 -124.819 40.9627 -124.819 -11289.5 -204.832 55.8761 -220.307 -12693.9 GPRESSURE: 2548900 412.143 -66.7014 60.8038 2.37656 983.36 -22.4533 8.99549 37.3639 -744.422 PRESSAVG: 2548900 635.245 -83.5894 161.19 -83.5894 572.593 -60.5294 167.426 -71.8318 -1159.46 GPRESSAVG: 2548900 642.896 -74.1099 159.969 -101.015 563.863 -61.8334 158.338 -79.3164 -1162.65 ENERGY: 2548900 6436.2906 12293.0390 5028.9245 239.1954 -113470.1838 1377.9442 1.1536 0.0000 35024.7653 -53068.8712 306.8652 -88093.6366 -52882.8663 309.1295 -11959.8384 217.0268 454415.9724 16.1259 14.7028 SMD 2549000 -27.3454 -1.73994 -19.9622 0 0 -10.4047 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2549000 -11433.6 -69.5026 431.242 -69.5026 -11298.7 -201.412 421.332 -219.601 -13281.2 GPRESSURE: 2549000 726.479 145.257 295.492 51.85 996.999 -128.978 265.854 -109.823 -1159.61 PRESSAVG: 2549000 535.756 19.7547 25.9521 19.7547 527.653 3.13913 26.6002 -10.7593 -1036.43 GPRESSAVG: 2549000 524.908 3.49344 33.1471 36.2139 533.691 8.57678 23.2716 -10.1656 -1031.59 TIMING: 2549000 CPU: 59300.5, 0.0231946/step Wall: 59300.5, 0.0231946/step, 22.2346 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2549000 6344.3846 12160.0111 5115.6728 251.3730 -113206.2161 1054.8205 2.2564 0.0000 35089.3559 -53188.3419 307.4311 -88277.6978 -53003.5950 308.2043 -12004.5123 187.9552 455058.7126 8.9920 9.0036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2549000 WRITING COORDINATES TO DCD FILE AT STEP 2549000 WRITING COORDINATES TO RESTART FILE AT STEP 2549000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2549000 FINISHED WRITING RESTART VELOCITIES SMD 2549100 -27.3887 -1.70602 -19.7352 0 0 -26.2477 PRESSURE: 2549100 -11524.6 17.8114 710.208 17.8114 -11215.2 -247.967 720.978 -279.756 -12735.3 GPRESSURE: 2549100 711.922 187.306 569.764 153.311 689.198 -189.17 421.993 -123.395 -743.297 PRESSAVG: 2549100 570.955 -22.2096 31.7271 -22.2096 561.565 118.891 39.7856 89.1374 -1082.39 GPRESSAVG: 2549100 571.345 -18.2579 27.7364 -22.7961 555.264 117.718 41.0863 83.6629 -1084.79 ENERGY: 2549100 6340.6475 12237.1589 5012.7834 282.8580 -113181.9844 1118.7304 2.9876 0.0000 35117.1224 -53069.6964 307.6744 -88186.8188 -52883.8867 307.8832 -11825.0226 219.2744 454191.4835 16.7099 13.9390 SMD 2549200 -27.5468 -1.99144 -19.3644 0 0 -52.0799 PRESSURE: 2549200 -11776.2 -420.46 -89.3938 -420.46 -11414.4 100.331 -71.1872 70.2092 -12462.4 GPRESSURE: 2549200 473.489 -214.432 -1.85103 -212.006 615.483 -82.3559 -42.4331 42.193 -704.928 PRESSAVG: 2549200 468.505 -80.8345 24.0722 -80.8345 568.912 -4.13044 45.5105 -35.0927 -1080.82 GPRESSAVG: 2549200 477.862 -76.1888 24.5266 -84.9137 570.732 -3.61721 43.2676 -25.3716 -1083.09 ENERGY: 2549200 6390.1553 12285.3300 5047.7022 243.9996 -113235.8786 1063.2997 2.3259 0.0000 35087.9607 -53115.1052 307.4189 -88203.0659 -52927.6696 309.0234 -11884.3601 128.0149 454628.2608 -14.4670 -11.4997 SMD 2549300 -27.5876 -2.2692 -18.9609 0 0 -80.1861 PRESSURE: 2549300 -11577.5 -321.316 32.6877 -321.316 -11569.3 308.858 42.8669 287.498 -13533.6 GPRESSURE: 2549300 245.907 -57.2202 120.624 -0.186446 418.114 209.302 142.374 32.7039 -1611.83 PRESSAVG: 2549300 601.906 -38.8421 119.185 -38.8421 553.453 29.8238 128.283 6.1379 -1076.8 GPRESSAVG: 2549300 600.413 -41.5098 126.001 -29.9219 559.793 25.6317 127.55 7.00954 -1076.08 ENERGY: 2549300 6390.9735 12296.3537 4991.8479 234.3631 -113084.1640 1030.1609 1.6343 0.0000 35153.3976 -52985.4329 307.9922 -88138.8304 -52801.8485 309.4770 -12226.7666 -315.9378 455586.3274 26.1861 28.0430 SMD 2549400 -27.5523 -2.1386 -18.4501 0 0 -115.744 PRESSURE: 2549400 -11807.1 -277.098 -225.33 -277.098 -11408.7 -181.962 -217.955 -209.047 -13287.6 GPRESSURE: 2549400 357.447 -84.1533 -104.892 36.596 787.577 -196.651 -18.3164 -242.136 -1063.34 PRESSAVG: 2549400 648.569 -32.7718 -15.3206 -32.7718 473.498 -42.4559 2.09578 -70.0425 -1156.35 GPRESSAVG: 2549400 647.975 -30.7368 -11.5014 -37.276 471.618 -31.826 8.86051 -79.3099 -1153.58 ENERGY: 2549400 6315.4689 12340.4061 5043.9128 265.3467 -113508.4849 1172.5811 2.6241 0.0000 35322.5033 -53045.6419 309.4738 -88368.1452 -52860.0278 309.4943 -12167.8345 27.2277 454667.8245 -11.4289 -11.3301 SMD 2549500 -27.2966 -2.25271 -18.1973 0 0 -133.378 PRESSURE: 2549500 -11583.9 -245.965 -127.735 -245.965 -11476.5 -160.385 -120.695 -182.102 -13329.7 GPRESSURE: 2549500 903.679 -82.0616 -89.9393 -228.2 939.164 -204.478 42.8771 -102.772 -1237.76 PRESSAVG: 2549500 598.029 -62.4339 74.0575 -62.4339 600.002 -74.7239 79.7139 -97.8479 -1165.6 GPRESSAVG: 2549500 599.533 -68.7489 65.1214 -70.1627 605.895 -79.3763 76.1512 -95.1288 -1164.57 ENERGY: 2549500 6372.6944 12255.9733 5004.7580 255.7335 -113174.8470 1158.5548 2.7292 0.0000 34986.1016 -53138.3022 306.5265 -88124.4037 -52953.9622 309.5419 -12130.0181 201.6939 454706.9626 10.8106 13.6199 SMD 2549600 -27.1169 -2.63431 -18.3681 0 0 -121.579 PRESSURE: 2549600 -11589.7 -180.219 -184.973 -180.219 -12184.1 17.0351 -172.005 -2.98869 -13321 GPRESSURE: 2549600 719.949 -93.827 -67.1265 -353.392 545.412 -77.0073 -111.123 -19.8485 -1360.84 PRESSAVG: 2549600 656.992 -70.8129 -36.4003 -70.8129 574.412 4.96966 -24.4212 -16.9673 -1241.94 GPRESSAVG: 2549600 650.802 -68.7601 -32.3466 -66.9723 566.036 -4.64057 -25.9839 -24.6221 -1240.74 ENERGY: 2549600 6360.9459 12173.2610 4963.2600 244.9232 -113145.8908 1081.5302 3.4019 0.0000 35115.8605 -53202.7080 307.6633 -88318.5685 -53017.2612 307.9413 -12364.9529 -31.8273 454919.1732 -3.5126 -7.9686 SMD 2549700 -27.3357 -2.28017 -18.8553 0 0 -87.7997 PRESSURE: 2549700 -12613.2 256.112 -34.0969 256.112 -11781.8 -214.006 -17.891 -222.916 -13449.8 GPRESSURE: 2549700 -139.907 292.801 107.478 334.686 423.143 -98.5378 201.406 -189.854 -1616.55 PRESSAVG: 2549700 574.732 -102.529 -128.796 -102.529 546.888 17.6253 -114.393 5.57177 -1128.11 GPRESSAVG: 2549700 581.163 -106.833 -132.333 -103.069 551.329 21.6968 -118.302 1.96418 -1136.41 ENERGY: 2549700 6292.3287 12385.8936 5070.3180 240.5264 -113209.5154 935.0143 2.7753 0.0000 35117.9934 -53164.6658 307.6820 -88282.6592 -52979.6677 307.9535 -12614.9349 -444.4396 455316.8161 -2.1637 -1.3072 SMD 2549800 -27.4135 -1.76433 -19.2861 0 0 -57.9416 PRESSURE: 2549800 -11218.5 -22.1795 103.827 -22.1795 -11603.6 -296.502 126.26 -308.92 -13463.4 GPRESSURE: 2549800 1235.28 -102.26 -32.0907 145.092 1004.19 -104.162 172.471 -257.814 -1147.7 PRESSAVG: 2549800 566.215 -78.6985 68.4139 -78.6985 531.645 -23.4894 84.4331 -30.5606 -1143.23 GPRESSAVG: 2549800 565.645 -65.9451 76.104 -72.6527 527.59 -25.7101 79.3317 -21.3469 -1142.39 ENERGY: 2549800 6416.8630 12168.3468 4997.2256 268.0067 -113930.3011 1598.2953 1.4153 0.0000 35359.9178 -53120.2306 309.8016 -88480.1484 -52930.9063 309.1178 -12095.1671 363.9218 454045.2159 -15.1245 -16.3858 SMD 2549900 -27.1725 -1.8192 -19.7175 0 0 -28.0315 PRESSURE: 2549900 -11556.7 -129.351 -35.4398 -129.351 -11873.3 -311.166 -21.8768 -321.497 -13282.4 GPRESSURE: 2549900 673.783 29.0032 -14.7608 -69.1164 532.063 -181.529 100.31 -216.168 -1253.29 PRESSAVG: 2549900 575.069 -151.104 -67.3468 -151.104 516.461 3.5402 -51.9039 -5.70415 -1070.83 GPRESSAVG: 2549900 564.628 -158.427 -65.3237 -138.528 512.698 10.2746 -49.3217 3.85078 -1061.63 ENERGY: 2549900 6363.5309 12233.2055 5048.8876 271.2137 -113224.2480 1094.6679 3.3170 0.0000 35178.4636 -53030.9619 308.2118 -88209.4254 -52850.1997 309.4813 -12237.4746 -15.8136 455283.8884 6.8990 5.2334 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2550000 -27.5926 -1.92708 -19.7328 0 0 -27.0378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2550000 -11458 -220.343 123.807 -220.343 -11270.9 -15.3367 162.614 -40.9075 -12619.6 GPRESSURE: 2550000 484.681 -231.918 81.0692 -33.0922 791.334 -22.4931 165.529 -15.8295 -875.745 PRESSAVG: 2550000 495.758 -132.335 27.7066 -132.335 616.161 34.5512 57.4718 17.6887 -1120.31 GPRESSAVG: 2550000 495.957 -120.387 16.2599 -136.958 622.046 41.5288 62.672 7.8785 -1125.51 TIMING: 2550000 CPU: 59323.7, 0.0231823/step Wall: 59323.7, 0.0231823/step, 22.2163 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2550000 6359.7757 12329.3334 5093.5883 253.6108 -113562.5511 1198.5142 2.4945 0.0000 35334.6496 -52990.5846 309.5802 -88325.2342 -52807.6988 309.2088 -11782.8487 133.4234 455506.6216 -2.7956 -2.5022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2550000 WRITING COORDINATES TO DCD FILE AT STEP 2550000 WRITING COORDINATES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART VELOCITIES SMD 2550100 -27.3739 -1.86927 -19.8404 0 0 -19.6365 PRESSURE: 2550100 -11113.5 -237.642 -226.365 -237.642 -11842.9 -127.164 -208.912 -137.961 -13036.6 GPRESSURE: 2550100 1005.31 -222.58 -376.82 35.6301 641.191 -47.9924 -263.908 -88.5702 -868.248 PRESSAVG: 2550100 591.65 9.0438 44.1525 9.0438 546 21.86 58.858 8.80788 -1060.57 GPRESSAVG: 2550100 594.925 -1.40714 36.9963 -3.53783 550.006 23.7304 72.519 15.3662 -1060.8 ENERGY: 2550100 6369.1003 12383.1077 5003.3866 235.3669 -113588.5158 1316.0230 2.4498 0.0000 35245.1849 -53033.8967 308.7964 -88279.0816 -52841.4938 309.7285 -11997.6703 259.4183 455859.0620 25.6921 28.0433 SMD 2550200 -27.3165 -1.74662 -19.4338 0 0 -47.9574 PRESSURE: 2550200 -12355.1 -303.861 485.754 -303.861 -12033.1 -315.017 512.611 -334.488 -13384.6 GPRESSURE: 2550200 109.98 -195.474 382.823 -107.206 411.001 -1.5077 330.828 -51.0827 -1408.95 PRESSAVG: 2550200 505.908 -88.2102 90.043 -88.2102 595.699 -10.1288 113.099 -27.7396 -1102.21 GPRESSAVG: 2550200 512.776 -93.8575 103.609 -82.5827 588.528 -24.4563 105.859 -29.3059 -1104.18 ENERGY: 2550200 6463.8596 12269.7999 5065.8928 226.6777 -113336.0007 1143.9807 3.7139 0.0000 35091.9976 -53070.0785 307.4543 -88162.0761 -52892.0102 309.0020 -12590.9311 -295.9912 455956.6239 -0.1995 -0.9577 SMD 2550300 -27.6774 -2.29605 -19.4669 0 0 -45.7275 PRESSURE: 2550300 -11769.5 153.271 239.714 153.271 -12088.4 -560.714 270.516 -581.871 -12822.6 GPRESSURE: 2550300 721.2 215.74 210.584 199.543 516.08 -90.0032 225.093 -148.056 -836.017 PRESSAVG: 2550300 504.838 -4.5849 171.753 -4.5849 578.825 -80.0531 195.176 -100.517 -991.176 GPRESSAVG: 2550300 503.865 -2.7883 173.832 -3.76322 578.355 -73.2278 195.562 -105.482 -992.236 ENERGY: 2550300 6435.3668 12177.6544 5048.3654 250.7944 -113325.0722 1191.4461 1.5665 0.0000 35160.7238 -53059.1548 308.0564 -88219.8787 -52875.3845 309.0553 -12226.8194 133.7544 454857.5930 30.8291 29.9949 SMD 2550400 -27.6493 -2.16414 -19.1935 0 0 -64.7916 PRESSURE: 2550400 -11424.1 228.971 153.475 228.971 -11867.8 -223.567 189.313 -248.925 -13592.5 GPRESSURE: 2550400 660.68 -90.9412 -16.7181 57.6873 458.425 -26.2371 3.14258 -119.784 -1414.41 PRESSAVG: 2550400 574.448 44.1893 165.117 44.1893 563.959 -135.231 193.837 -152.228 -1130.26 GPRESSAVG: 2550400 577.214 41.2464 166.81 39.498 562.339 -136.28 191.047 -154.53 -1127.99 ENERGY: 2550400 6394.2005 12216.7675 5041.1805 230.8271 -113254.6909 1056.7453 1.6571 0.0000 35276.1759 -53037.1369 309.0679 -88313.3129 -52848.3939 309.5588 -12294.7908 -98.4340 454572.7612 2.7166 3.8545 SMD 2550500 -27.3512 -2.44633 -19.0275 0 0 -76.392 PRESSURE: 2550500 -11620.1 103.902 143.615 103.902 -11964.5 165.42 148.884 155.782 -13514.5 GPRESSURE: 2550500 439.321 11.402 135.834 45.7521 124.582 274.059 146.041 -37.0484 -1519.74 PRESSAVG: 2550500 549.293 114.296 66.6421 114.296 570.151 -166.53 77.906 -184.583 -1167.29 GPRESSAVG: 2550500 545.314 110.106 56.5712 108.409 570.755 -164.803 82.6312 -187.149 -1165.5 ENERGY: 2550500 6421.9980 12236.9273 5056.5615 256.2183 -113389.1035 1123.3356 1.8380 0.0000 35323.6237 -52968.6012 309.4836 -88292.2249 -52781.0298 309.7004 -12366.3608 -318.6138 455541.4732 -15.9477 -16.4767 SMD 2550600 -27.6147 -2.41755 -18.6777 0 0 -100.768 PRESSURE: 2550600 -11463.4 294.29 -229.534 294.29 -11203.6 -21.7459 -221.893 -19.5464 -13062.7 GPRESSURE: 2550600 948.28 39.9933 -145.104 58.9593 971.899 -33.6697 87.1003 -49.3811 -1002.67 PRESSAVG: 2550600 617.677 -9.00687 67.4433 -9.00687 572.184 -78.4175 76.8034 -83.432 -1206.85 GPRESSAVG: 2550600 625.145 -7.9957 73.9754 -11.2165 575.057 -80.9866 63.5217 -78.9376 -1212.19 ENERGY: 2550600 6402.4582 12336.5044 5053.4859 251.2332 -113506.2283 1213.2887 3.4001 0.0000 35287.1756 -52958.6824 309.1643 -88245.8580 -52774.5478 309.6188 -11909.9152 305.8373 455211.7592 -5.6630 -3.9959 SMD 2550700 -27.4742 -2.43441 -18.7419 0 0 -96.3755 PRESSURE: 2550700 -11668.9 196.213 307.97 196.213 -11468.5 -168.626 313.31 -167.031 -13536.3 GPRESSURE: 2550700 660.619 53.2672 417.551 147.33 511.41 -56.6576 543.853 -60.7227 -1305.01 PRESSAVG: 2550700 621.792 30.0142 62.3839 30.0142 581.928 -18.0229 87.0866 -23.1324 -1235.93 GPRESSAVG: 2550700 622.037 28.2557 69.1686 36.1593 580.048 -20.7435 92.2741 -22.6116 -1233.03 ENERGY: 2550700 6428.5966 12221.6726 5066.5001 240.6863 -113251.1697 1173.9997 2.2477 0.0000 35193.4223 -52924.0445 308.3429 -88117.4668 -52744.0635 309.4318 -12224.5852 -44.3264 455437.6656 -10.7365 -10.3132 SMD 2550800 -27.6621 -2.70588 -18.7055 0 0 -98.976 PRESSURE: 2550800 -11743.2 -249.723 142.903 -249.723 -11927.2 -135.236 147.649 -137.56 -13516 GPRESSURE: 2550800 703.764 -127.781 40.0128 42.1682 477.059 -85.6245 68.4286 -7.93919 -1299.37 PRESSAVG: 2550800 549.238 9.01485 182.456 9.01485 598.758 -8.81375 185.501 -9.74012 -1145.16 GPRESSAVG: 2550800 547.172 19.5673 168.585 9.84866 603.625 -0.32892 177.578 -14.4151 -1140.71 ENERGY: 2550800 6325.4992 12263.8274 5052.2774 259.9795 -113369.3960 1217.4372 2.4135 0.0000 35342.5338 -52905.4280 309.6493 -88247.9618 -52719.4347 309.0283 -12395.4696 -39.5140 454777.6797 0.9441 3.3606 SMD 2550900 -27.5466 -2.54099 -18.7803 0 0 -93.8444 PRESSURE: 2550900 -12195.3 -84.9385 -0.279736 -84.9385 -11369.6 182.618 17.5609 187.472 -13177 GPRESSURE: 2550900 435.236 -80.9766 30.7354 -112.681 951.863 33.1672 -8.83124 126.08 -1124.53 PRESSAVG: 2550900 570.39 -35.3511 27.613 -35.3511 604.839 -91.3669 45.5541 -92.8956 -1095.73 GPRESSAVG: 2550900 562.656 -40.9895 30.8414 -34.3545 606.508 -101.676 52.9875 -91.6502 -1098.49 ENERGY: 2550900 6358.3671 12288.0129 5035.2868 259.5778 -113499.1212 1208.2321 1.8943 0.0000 35371.3290 -52976.4214 309.9016 -88347.7504 -52786.0763 309.4049 -12247.3128 87.5242 454998.9761 26.4986 23.5574 SMD 2551000 -27.5048 -2.26815 -19.1318 0 0 -69.4922 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2551000 -11640.7 185.331 97.4141 185.331 -11576.9 102.767 119.689 93.2594 -13458.5 GPRESSURE: 2551000 316.305 -51.0538 -52.9746 239.076 515.28 97.6377 -87.344 86.5073 -1174.95 PRESSAVG: 2551000 484.56 -8.61799 91.9038 -8.61799 705.693 94.5918 122.127 90.8553 -1239.16 GPRESSAVG: 2551000 480.629 -1.62495 95.5371 -8.73241 697.58 93.0168 126.555 89.0586 -1238.68 TIMING: 2551000 CPU: 59346.8, 0.0231307/step Wall: 59346.8, 0.0231307/step, 22.1605 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2551000 6406.8319 12184.7290 5092.7747 255.6541 -113160.9623 1127.1593 1.0768 0.0000 35132.8527 -52959.8837 307.8122 -88092.7364 -52778.3659 309.4639 -12225.3536 -114.4563 455207.6390 -16.3011 -20.1565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2551000 WRITING COORDINATES TO DCD FILE AT STEP 2551000 WRITING COORDINATES TO RESTART FILE AT STEP 2551000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2551000 FINISHED WRITING RESTART VELOCITIES SMD 2551100 -26.9105 -1.70514 -19.3711 0 0 -52.9392 PRESSURE: 2551100 -11451.4 -215.423 12.2282 -215.423 -11356.4 319.519 12.4115 314.901 -13061.7 GPRESSURE: 2551100 632.689 -44.3255 -91.3106 -104.849 777.875 -8.62529 -66.3002 152.706 -955.883 PRESSAVG: 2551100 542.428 -61.3144 115.036 -61.3144 619.512 43.4164 126.308 36.6314 -1042.49 GPRESSAVG: 2551100 545.782 -64.9206 110.178 -55.7343 623.832 47.8408 126.576 37.9027 -1041.18 ENERGY: 2551100 6329.4801 12151.4068 5119.4171 243.8489 -113280.3783 1129.6073 0.6992 0.0000 35209.9222 -53095.9969 308.4874 -88305.9191 -52905.9761 309.0207 -11956.4910 151.5605 454135.8942 39.8177 42.8129 SMD 2551200 -27.0702 -1.80365 -19.2429 0 0 -61.91 PRESSURE: 2551200 -11738.8 -53.1581 145.68 -53.1581 -11920.9 501.953 156.15 499.848 -13487 GPRESSURE: 2551200 64.8465 170.749 160.323 114.963 252.286 334.984 66.3649 221.735 -1434.76 PRESSAVG: 2551200 484.93 52.1217 78.5219 52.1217 540.248 153.955 95.1229 144.577 -1089.18 GPRESSAVG: 2551200 483.859 50.5572 82.7708 36.1914 539.454 151.505 94.0503 153.503 -1080.38 ENERGY: 2551200 6402.5188 12267.3587 5088.6763 247.6896 -113292.8409 1078.8221 0.6377 0.0000 35083.0065 -53124.1312 307.3755 -88207.1377 -52933.5418 308.3279 -12382.2311 -372.5442 454982.5887 -21.3341 -19.0226 SMD 2551300 -26.883 -2.20691 -19.4112 0 0 -50.2921 PRESSURE: 2551300 -11403.3 -337.98 -131.229 -337.98 -11760.4 454.309 -116.309 448.082 -12445.8 GPRESSURE: 2551300 792.347 -128.815 -14.3764 -43.6112 719.812 222.811 -143.655 304.876 -287.034 PRESSAVG: 2551300 551.655 -4.33879 17.5982 -4.33879 521.388 190.339 29.5773 190.337 -1190.51 GPRESSAVG: 2551300 558.897 -6.73361 16.6302 9.45838 528.945 181.529 26.6843 184.361 -1193.41 ENERGY: 2551300 6402.5044 12307.1497 5106.2724 241.8878 -113498.9635 1336.9886 1.1574 0.0000 35087.0918 -53015.9114 307.4113 -88103.0032 -52831.2075 308.5213 -11869.8366 408.3748 454123.8650 -39.1563 -35.1901 SMD 2551400 -27.4036 -1.75222 -19.296 0 0 -58.3626 PRESSURE: 2551400 -11729.5 213.743 -92.4999 213.743 -12212.8 397.367 -42.0975 364.841 -13666.9 GPRESSURE: 2551400 387.584 92.9157 -158.368 160.796 51.8863 301.456 57.3117 284.056 -1196.43 PRESSAVG: 2551400 671.674 -66.7787 -3.17117 -66.7787 582.193 243.969 15.8169 229.801 -1106.82 GPRESSAVG: 2551400 673.78 -61.307 -1.32669 -70.3917 579.041 256.654 16.7176 222.501 -1106.64 ENERGY: 2551400 6436.6939 12298.8482 5108.8895 246.2825 -113342.9090 1132.0600 0.9479 0.0000 35036.8273 -53082.3597 306.9709 -88119.1870 -52897.0962 308.8154 -12536.4191 -252.3199 454707.6256 49.0167 48.7260 SMD 2551500 -27.4859 -2.48784 -19.851 0 0 -19.8701 PRESSURE: 2551500 -11801.9 -143.168 -172.19 -143.168 -11889.4 -74.1339 -162.602 -80.3614 -13874.7 GPRESSURE: 2551500 737.007 -118.851 161.698 -2.67148 531.997 73.8955 -33.071 150.423 -1492.9 PRESSAVG: 2551500 558.204 -20.6183 180.869 -20.6183 597.428 113.852 198.78 104.4 -1200.71 GPRESSAVG: 2551500 560.138 -15.6126 192.156 -33.0578 590.216 119.063 190.802 116.503 -1206.61 ENERGY: 2551500 6357.9008 12430.0805 5120.8765 246.8051 -113324.9630 1029.8421 0.9388 0.0000 35086.8910 -53051.6283 307.4095 -88138.5193 -52870.3868 309.1758 -12521.9849 -74.6333 454972.2283 -15.0254 -18.7508 SMD 2551600 -27.4952 -2.18571 -19.3784 0 0 -52.7788 PRESSURE: 2551600 -11320.9 83.435 -174.66 83.435 -11838.9 289.41 -162.604 280.566 -13108.4 GPRESSURE: 2551600 1365.04 -19.3204 -77.7775 9.07932 916.871 289.632 -127.838 302.685 -592.874 PRESSAVG: 2551600 676.036 -52.279 62.3893 -52.279 577.462 93.8607 79.1431 82.7054 -1228.65 GPRESSAVG: 2551600 670.851 -60.9146 53.1337 -36.7526 576.2 88.8835 84.4495 78.1497 -1229.94 ENERGY: 2551600 6436.7196 12310.4947 5014.7212 249.5454 -113684.6575 1319.1823 0.5968 0.0000 35359.2907 -52994.1068 309.7961 -88353.3975 -52816.3386 309.9548 -12089.4026 563.0113 452970.9265 8.2816 5.7024 SMD 2551700 -27.1111 -2.3354 -19.4568 0 0 -47.3985 PRESSURE: 2551700 -12327.9 -334.579 -163.203 -334.579 -12283 -299.719 -154.437 -296.218 -13686.2 GPRESSURE: 2551700 135.248 -167.162 -272.668 -175.198 42.1011 -93.5045 -220.955 -8.41703 -1239.33 PRESSAVG: 2551700 581.15 -5.94077 117.701 -5.94077 503.563 30.8386 119.871 33.2868 -1070.7 GPRESSAVG: 2551700 581.015 -8.40701 121.679 2.93688 501.49 19.8416 115.85 34.3045 -1071.37 ENERGY: 2551700 6391.7534 12336.7052 5077.1455 238.9687 -113410.6817 1082.4017 0.3770 0.0000 35255.1137 -53028.2163 308.8834 -88283.3300 -52845.5849 309.5780 -12765.7033 -353.9935 455110.8476 4.6705 3.7100 SMD 2551800 -27.6454 -2.48277 -19.32 0 0 -56.9708 PRESSURE: 2551800 -11683.3 129.223 374.441 129.223 -11617.7 -148.621 400.06 -156.649 -13350.7 GPRESSURE: 2551800 454.299 -145.898 295.864 110.701 536.477 -165.143 203.026 -39.6269 -1138.61 PRESSAVG: 2551800 590.805 64.3153 162.069 64.3153 440.305 -24.0796 172.379 -24.1746 -972.028 GPRESSAVG: 2551800 578.748 60.4147 163.111 58.9283 444.949 -12.3736 174.341 -24.8346 -977.604 ENERGY: 2551800 6401.9183 12336.5848 5059.9891 241.2766 -113633.6387 1245.3170 1.6499 0.0000 35296.7509 -53050.1521 309.2482 -88346.9030 -52859.9170 309.5478 -12217.2153 -49.2794 455233.5340 19.6940 15.3644 SMD 2551900 -27.5771 -2.50183 -19.3005 0 0 -58.3963 PRESSURE: 2551900 -11735.8 363.246 112.376 363.246 -11673.5 157.212 109.816 155.193 -13160.6 GPRESSURE: 2551900 655.934 353.219 32.0884 293.863 634.212 206.63 27.2953 -23.9641 -950.584 PRESSAVG: 2551900 597.733 38.9745 99.2003 38.9745 487.024 -89.806 115.843 -99.0481 -1127.17 GPRESSAVG: 2551900 606.929 43.8328 95.7577 34.3572 485.893 -94.9801 109.633 -83.6735 -1116.7 ENERGY: 2551900 6376.6623 12225.4478 5063.5139 255.5728 -113683.1331 1244.2229 1.4811 0.0000 35408.7391 -53107.4932 310.2293 -88516.2323 -52921.9687 309.0720 -12189.9371 113.1875 453550.2022 -14.1376 -7.9605 SMD 2552000 -27.0452 -2.06361 -18.8313 0 0 -91.0674 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2552000 -11268 -21.9783 92.0106 -21.9783 -11541.5 27.6883 95.4214 20.0148 -12687.1 GPRESSURE: 2552000 941.795 53.7775 42.2078 27.169 557.238 349.2 71.3547 -20.7934 -779.57 PRESSAVG: 2552000 655.97 44.8539 103.021 44.8539 440.116 22.0623 108.725 16.3125 -1125.15 GPRESSAVG: 2552000 659.026 45.9737 106.21 41.4443 449.799 27.2621 123.281 -5.83276 -1131.97 TIMING: 2552000 CPU: 59370, 0.0232083/step Wall: 59370, 0.0232083/step, 22.2284 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2552000 6343.2251 12238.7599 5096.1991 264.3134 -113348.8797 1115.0667 1.5149 0.0000 35189.3518 -53100.4489 308.3072 -88289.8006 -52912.6884 309.1000 -11832.1960 239.8211 453552.0609 -9.6871 -7.7151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2552000 WRITING COORDINATES TO DCD FILE AT STEP 2552000 WRITING COORDINATES TO RESTART FILE AT STEP 2552000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2552000 FINISHED WRITING RESTART VELOCITIES SMD 2552100 -27.2376 -1.9337 -18.6453 0 0 -104.06 PRESSURE: 2552100 -11764.1 -412.683 -90.8446 -412.683 -11739.2 -395.377 -70.9335 -400.476 -13017.3 GPRESSURE: 2552100 645.152 -123.308 180.479 -311.294 581.224 -330.22 18.0525 -159.048 -1144.83 PRESSAVG: 2552100 660.759 10.7952 121.793 10.7952 472.619 -91.8349 134.706 -99.4816 -1104.86 GPRESSAVG: 2552100 659.212 12.1996 117.392 15.2627 468.053 -91.6222 130.501 -86.5619 -1106.03 ENERGY: 2552100 6354.2042 12324.6928 5014.2025 235.8888 -113448.3395 1126.2680 1.4537 0.0000 35372.8932 -53018.7363 309.9153 -88391.6294 -52828.9647 309.6013 -12173.5392 27.1834 453823.2785 9.5046 7.0797 SMD 2552200 -27.1018 -2.13508 -18.9684 0 0 -81.6809 PRESSURE: 2552200 -11930.1 -208.517 10.5458 -208.517 -11621.5 -13.0235 25.9153 -15.5261 -13783.2 GPRESSURE: 2552200 331.995 -190.073 326.437 -35.8463 701.603 15.7007 69.1061 37.468 -1384.85 PRESSAVG: 2552200 657.496 -63.7057 17.2962 -63.7057 657.695 41.7401 51.1179 27.0344 -1223.06 GPRESSAVG: 2552200 644.596 -62.3287 20.353 -70.1108 654.732 45.9843 51.1249 14.9835 -1211.85 ENERGY: 2552200 6389.2040 12363.1638 5050.7421 262.3514 -113525.3401 1068.4164 1.7759 0.0000 35288.7617 -53100.9247 309.1782 -88389.6865 -52911.1680 308.6179 -12444.9296 -117.0830 453798.1731 30.7090 29.1579 LDB: ============= START OF LOAD BALANCING ============== 59419 LDB: ============== END OF LOAD BALANCING =============== 59419 SMD 2552300 -27.43 -2.04398 -19.2785 0 0 -60.2025 PRESSURE: 2552300 -10903.4 -469.58 -52.2639 -469.58 -11685.2 105.936 -23.2206 99.7902 -13118.7 GPRESSURE: 2552300 851.473 -168.041 -111.638 -134.584 779.584 102.465 200.586 -16.0355 -1117.64 PRESSAVG: 2552300 627.778 5.29723 77.1161 5.29723 529.733 131.955 94.419 131.698 -1138.94 GPRESSAVG: 2552300 630.748 8.21777 71.6152 9.03114 536.07 116.216 98.0683 141.964 -1144.5 ENERGY: 2552300 6291.9015 12258.2389 5078.6553 226.7031 -113485.6824 1068.4821 2.4348 0.0000 35439.6791 -53119.5876 310.5004 -88559.2667 -52928.0903 309.5844 -11902.4484 171.1388 453701.6958 6.1890 7.4391 LDB: ============= START OF LOAD BALANCING ============== 59421.4 LDB: TIME 59421.4 LOAD: AVG 1.55043 MAX 1.59848 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26804 LDB: TIME 59421.4 LOAD: AVG 1.55043 MAX 1.59848 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26804 LDB: ============== END OF LOAD BALANCING =============== 59421.4 SMD 2552400 -27.2863 -2.17493 -19.8414 0 0 -21.1606 PRESSURE: 2552400 -11243.4 -370.423 -211.316 -370.423 -12188.9 204.313 -202.378 201.648 -13755.5 GPRESSURE: 2552400 490.684 -91.9853 -66.645 -101.046 260.724 140.694 -231.451 74.9575 -1436.61 PRESSAVG: 2552400 610.356 23.8309 69.3712 23.8309 638.699 39.4282 106.507 25.0843 -1174.2 GPRESSAVG: 2552400 619.048 25.7091 73.5107 24.4601 630.902 40.9243 105.139 22.3122 -1167.13 ENERGY: 2552400 6341.9339 12283.5669 5057.1720 249.5628 -113397.5108 1102.2377 2.5283 0.0000 35283.3381 -53077.1711 309.1307 -88360.5092 -52881.3864 308.6756 -12395.9221 -228.4021 454800.5537 24.9521 27.6055 SMD 2552500 -27.6056 -2.19709 -19.3733 0 0 -53.7548 PRESSURE: 2552500 -11157.6 218.069 25.0166 218.069 -11745.7 19.2552 49.6759 12.5506 -13295.2 GPRESSURE: 2552500 696.574 21.5856 58.9242 231.119 524.08 -45.7712 -31.4445 -137.666 -1073.2 PRESSAVG: 2552500 631.977 1.75562 -6.79319 1.75562 553.869 114.075 4.52344 112.167 -1247.32 GPRESSAVG: 2552500 635.633 -10.9842 -4.38034 -5.98776 559.477 113.665 2.28053 99.2406 -1244.57 ENERGY: 2552500 6364.0910 12292.4975 5015.3119 240.9374 -113467.3984 1194.4246 2.2442 0.0000 35191.6567 -53166.2350 308.3274 -88357.8917 -52979.8563 308.4216 -12066.1837 49.1521 454228.3975 -20.4923 -16.4852 SMD 2552600 -26.9892 -1.93731 -18.9424 0 0 -83.7626 PRESSURE: 2552600 -11512.4 -150.859 121.099 -150.859 -11652.9 7.81873 120.5 2.01771 -13357.6 GPRESSURE: 2552600 387.163 4.58225 86.2022 -38.5048 558.592 -47.0248 6.03096 49.5351 -1185.51 PRESSAVG: 2552600 685.748 88.7665 -95.2314 88.7665 550.656 -71.4741 -93.1268 -73.7021 -1208.24 GPRESSAVG: 2552600 686.245 92.3645 -93.9122 85.8153 553.591 -68.3867 -91.5668 -74.9024 -1216.84 ENERGY: 2552600 6401.4750 12388.8534 5105.3061 257.8331 -113045.0105 808.0919 2.9063 0.0000 34878.5202 -53202.0245 305.5839 -88080.5446 -53019.6321 308.6064 -12174.2843 -79.9195 454229.7035 9.3884 7.6658 SMD 2552700 -26.9136 -1.7994 -18.8429 0 0 -90.7473 PRESSURE: 2552700 -11497.9 -158.613 -79.9626 -158.613 -11724.8 -384.19 -81.6798 -389.816 -13352 GPRESSURE: 2552700 814.359 -39.0126 -117.719 143.846 590.67 -261.487 -156.11 -150.047 -858.828 PRESSAVG: 2552700 635.862 -47.843 103.09 -47.843 526.606 19.8353 101.533 14.0878 -1173.96 GPRESSAVG: 2552700 638.233 -44.9675 104.322 -36.8521 524.086 33.0718 100.704 18.6536 -1168.55 ENERGY: 2552700 6385.6432 12264.5807 5020.0566 245.9365 -113285.5838 1012.9503 4.6201 0.0000 35192.3447 -53159.4516 308.3334 -88351.7963 -52976.8051 308.4622 -12191.5666 182.0668 452870.9767 -3.8304 -2.0760 SMD 2552800 -27.3069 -1.69375 -19.2314 0 0 -63.8261 PRESSURE: 2552800 -11863.2 -48.463 -54.1134 -48.463 -11740.6 -115.524 -41.066 -139.255 -13325.1 GPRESSURE: 2552800 461.36 23.4873 180.926 -40.2417 694.228 -104.92 181.083 -247.682 -997.26 PRESSAVG: 2552800 634.077 -5.88801 -18.6806 -5.88801 534.239 -2.76647 -15.1893 -17.4919 -1199.83 GPRESSAVG: 2552800 630.269 -11.2769 -23.4831 -12.3312 526.031 -11.8219 -3.19689 -13.1266 -1199 ENERGY: 2552800 6354.5444 12406.2687 5013.0114 250.3178 -113229.0457 1068.4725 4.3731 0.0000 35021.3903 -53110.6675 306.8356 -88132.0579 -52931.1237 309.1250 -12309.6427 52.7758 454220.9475 -10.5058 -14.2315 SMD 2552900 -27.0758 -1.82011 -19.2563 0 0 -62.1625 PRESSURE: 2552900 -11875.5 -347.009 -221.105 -347.009 -12049.1 -41.5766 -215.757 -63.7926 -14359.2 GPRESSURE: 2552900 593.834 -161.26 81.7194 -72.2828 38.2317 24.2882 -6.539 -75.7247 -1952.83 PRESSAVG: 2552900 688.082 -9.84941 19.8804 -9.84941 600.851 80.6777 25.9554 57.4417 -1237.32 GPRESSAVG: 2552900 689.029 -16.9817 22.4693 -14.1407 605.035 81.1686 15.9594 50.597 -1243.76 ENERGY: 2552900 6371.1098 12275.6306 5038.6767 251.5456 -113088.1941 882.4190 1.9014 0.0000 35178.3402 -53088.5708 308.2107 -88266.9110 -52901.1371 308.9132 -12761.2730 -440.2551 455402.1087 17.2039 16.7693 SMD 2553000 -27.3244 -1.682 -19.1111 0 0 -72.3239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2553000 -11796.7 -127.435 7.1256 -127.435 -11427.4 -91.285 23.2417 -115.34 -13280.8 GPRESSURE: 2553000 435.199 26.2352 -168.323 189.138 419.162 -94.3587 -24.0231 -2.08588 -971.895 PRESSAVG: 2553000 579.324 -26.1108 112.542 -26.1108 577.643 14.7962 116.359 -4.63806 -1182.76 GPRESSAVG: 2553000 578.258 -19.09 112.588 -15.0485 581.261 12.1978 113.047 2.85155 -1191.22 TIMING: 2553000 CPU: 59393.2, 0.0231918/step Wall: 59393.2, 0.0231918/step, 22.2061 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2553000 6455.0576 12271.1411 4996.5282 256.2722 -113389.0663 1158.8498 1.4990 0.0000 35220.1745 -53029.5440 308.5773 -88249.7184 -52848.4368 309.2896 -12168.2910 -39.1784 455193.2918 -8.5962 -10.5670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2553000 WRITING COORDINATES TO DCD FILE AT STEP 2553000 WRITING COORDINATES TO RESTART FILE AT STEP 2553000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2553000 FINISHED WRITING RESTART VELOCITIES SMD 2553100 -27.1111 -2.24009 -19.4759 0 0 -47.0431 PRESSURE: 2553100 -11003.9 -197.929 -91.8106 -197.929 -11216.3 43.2477 -112.624 39.0109 -12860.5 GPRESSURE: 2553100 1104.77 -278.891 -14.4644 -150.734 816.951 28.9071 5.66464 67.0065 -702.608 PRESSAVG: 2553100 629.472 29.8691 155.891 29.8691 494.389 17.6884 155.248 -0.494658 -1154.73 GPRESSAVG: 2553100 620.081 28.247 150.214 28.876 494.894 17.4205 156.644 -0.248342 -1143.71 ENERGY: 2553100 6285.2693 12175.1422 5008.5417 244.2051 -113206.6447 1098.1727 2.0554 0.0000 35343.5168 -53049.7415 309.6579 -88393.2583 -52858.6211 309.1236 -11693.5596 406.3719 456365.9196 -10.2905 -9.5788 SMD 2553200 -27.2047 -1.9819 -19.0041 0 0 -79.8953 PRESSURE: 2553200 -11747.1 286.583 -212.945 286.583 -12026.4 -202.369 -228.469 -219.888 -13613.6 GPRESSURE: 2553200 318.522 60.2936 7.93224 131.881 54.3034 114.201 30.7705 79.3306 -1648.08 PRESSAVG: 2553200 595.182 30.333 24.3212 30.333 562.51 102.537 9.69379 91.6905 -1243 GPRESSAVG: 2553200 601.003 34.1615 16.7125 28.973 565.023 101.467 24.9484 92.0652 -1254.26 ENERGY: 2553200 6437.6591 12181.0693 5004.0059 250.7498 -113507.2368 1281.8636 3.7009 0.0000 35290.3119 -53057.8762 309.1918 -88348.1881 -52866.0028 309.0432 -12462.3772 -425.0834 456913.8949 -28.4369 -29.4124 SMD 2553300 -27.1229 -1.83382 -19.2933 0 0 -59.8697 PRESSURE: 2553300 -11632.3 409.546 -64.5546 409.546 -12013.8 31.0445 -82.8203 19.3971 -13673.6 GPRESSURE: 2553300 452.011 350.442 -61.0319 44.308 215.792 118.551 -71.3779 105.719 -1529.46 PRESSAVG: 2553300 608.605 92.4091 14.3571 92.4091 588.996 125.774 14.934 101.679 -1138.19 GPRESSAVG: 2553300 612.264 94.019 29.0868 81.8702 581.973 124.928 -1.88314 91.8974 -1128.85 ENERGY: 2553300 6374.1444 12224.3275 4968.8671 240.6338 -113456.1069 1299.9383 2.4125 0.0000 35277.1881 -53068.5951 309.0768 -88345.7833 -52883.1730 309.2497 -12439.9152 -287.2188 456582.6876 19.8027 21.7951 SMD 2553400 -27.0536 -2.07873 -19.46 0 0 -48.3583 PRESSURE: 2553400 -11513.6 94.8255 -83.2795 94.8255 -11738.1 -16.1439 -103.708 -29.8987 -12921.3 GPRESSURE: 2553400 659.769 133.296 -79.4372 -68.2313 459.316 -40.643 -121.971 -115.469 -884.806 PRESSAVG: 2553400 562.282 203.388 29.7689 203.388 625.226 -0.818124 9.54495 -16.2401 -1209.03 GPRESSAVG: 2553400 558.414 204.417 22.5791 208.829 630.136 -1.11722 11.7655 -3.0357 -1202.05 ENERGY: 2553400 6400.2716 12272.0221 5025.6289 227.3847 -113425.8947 1158.5496 1.9413 0.0000 35273.9787 -53066.1179 309.0487 -88340.0966 -52882.8474 309.0872 -12057.6590 78.0931 455588.5272 -7.1732 -4.5003 SMD 2553500 -27.2186 -1.95009 -19.5769 0 0 -40.3052 PRESSURE: 2553500 -11557.2 255.567 -56.8958 255.567 -11820.1 -376.684 -73.3526 -393.849 -13583.1 GPRESSURE: 2553500 416.932 150.776 14.1539 144.475 497.085 -58.1728 211.722 -311.096 -1485.49 PRESSAVG: 2553500 559.074 36.0897 57.0156 36.0897 468.442 -22.057 40.9881 -38.405 -1093.8 GPRESSAVG: 2553500 561.033 33.9578 55.7982 44.3728 465.02 -26.5801 48.6324 -32.4121 -1095.16 ENERGY: 2553500 6450.4660 12334.0632 5050.6079 248.5836 -113336.9599 1207.3262 2.4451 0.0000 34988.7392 -53054.7288 306.5496 -88043.4680 -52868.0332 309.1113 -12320.1312 -190.4901 455161.5347 -22.0936 -23.0363 SMD 2553600 -27.1497 -2.05485 -19.4673 0 0 -47.9883 PRESSURE: 2553600 -11271.8 -7.1595 -195.994 -7.1595 -11471.1 50.5239 -209.022 34.2427 -13065.4 GPRESSURE: 2553600 1117.24 -28.4334 -3.08486 -80.0319 744.477 70.5544 -123.227 18.584 -864.413 PRESSAVG: 2553600 689.803 22.0896 -10.3311 22.0896 556.684 -43.1544 -26.5645 -59.8569 -1239.41 GPRESSAVG: 2553600 695.073 23.4555 -3.6498 5.70563 553.008 -35.8113 -28.0623 -70.4604 -1243.26 ENERGY: 2553600 6482.2865 12246.7443 5040.8969 223.3423 -113519.9902 1193.5663 1.8285 0.0000 35184.7105 -53146.6150 308.2666 -88331.3255 -52967.3971 308.7026 -11936.0720 332.4348 455007.0875 2.3574 1.6084 SMD 2553700 -27.4573 -2.38378 -19.5371 0 0 -43.2104 PRESSURE: 2553700 -11980.7 -181.724 158.454 -181.724 -11768.6 -22.8618 155.843 -40.3195 -13896.1 GPRESSURE: 2553700 142.622 -35.8179 108.664 60.955 149.675 -113.444 267 -32.9807 -1734.45 PRESSAVG: 2553700 708.31 47.366 69.86 47.366 579.638 78.2679 62.8978 61.8513 -1271.38 GPRESSAVG: 2553700 701.735 52.2389 59.3533 55.1092 581.22 79.9209 63.5931 54.9206 -1266.64 ENERGY: 2553700 6323.2389 12324.2908 5075.0244 229.4435 -113050.3819 713.4696 2.1283 0.0000 35299.2885 -53083.4979 309.2704 -88382.7864 -52894.8117 308.5694 -12548.4775 -480.7172 455572.5368 5.5230 5.4392 SMD 2553800 -27.7386 -2.26964 -19.6158 0 0 -37.8083 PRESSURE: 2553800 -11369 254.897 -267.766 254.897 -11478.3 353.01 -226.321 312.933 -13667.9 GPRESSURE: 2553800 779.055 337.606 -60.0779 320.349 476.871 224.605 41.2355 254.148 -1280.91 PRESSAVG: 2553800 681.849 6.65825 -5.5155 6.65825 569.931 -56.3701 1.00036 -77.5405 -1227.47 GPRESSAVG: 2553800 683.789 4.77181 4.67517 13.0051 571.017 -61.145 -8.52409 -66.4728 -1231.45 ENERGY: 2553800 6378.8695 12283.3690 5090.0738 257.9748 -113467.8455 1131.3317 2.0765 0.0000 35237.8595 -53086.2906 308.7322 -88324.1501 -52905.8031 308.9172 -12171.7661 -8.3284 454951.2849 8.1034 7.7861 SMD 2553900 -27.2983 -1.94248 -19.2974 0 0 -60.0039 PRESSURE: 2553900 -11206.6 -1.79557 -241.612 -1.79557 -11468.9 98.1564 -240.757 82.3889 -13882.7 GPRESSURE: 2553900 736.619 168.908 -109.071 110.063 783.213 198.235 -3.85655 -6.39513 -1464.73 PRESSAVG: 2553900 688.814 122.181 29.3361 122.181 616.807 71.4255 35.5792 48.8659 -1238.69 GPRESSAVG: 2553900 684.129 121.233 27.8388 120.534 628.591 75.0126 39.5897 42.6975 -1235.36 ENERGY: 2553900 6356.6043 12368.7624 4998.6757 232.6971 -113157.3532 1074.5128 2.7996 0.0000 35042.2485 -53081.0527 307.0184 -88123.3012 -52894.2530 309.1019 -12186.0473 18.3686 456932.6155 22.3106 25.7858 SMD 2554000 -27.228 -1.69561 -19.1678 0 0 -69.078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2554000 -11495.2 -8.34946 96.0271 -8.34946 -11882.8 -45.5687 106.004 -62.6093 -14110.6 GPRESSURE: 2554000 536.283 57.5554 263.605 -16.0872 347.88 -92.6305 82.1677 -63.3331 -1773.75 PRESSAVG: 2554000 741.515 52.827 142.87 52.827 550.985 -18.6635 164.224 -43.8805 -1268.49 GPRESSAVG: 2554000 748.884 52.8175 136.561 48.396 544.362 -24.5549 150.651 -41.9105 -1263.82 TIMING: 2554000 CPU: 59416.6, 0.0234402/step Wall: 59416.6, 0.0234402/step, 22.4375 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2554000 6413.3256 12223.0354 5046.0435 233.8178 -113147.8890 983.8647 2.8173 0.0000 35181.4933 -53063.4914 308.2384 -88244.9847 -52884.6875 308.6363 -12496.1982 -296.5294 456454.7336 8.0028 9.8078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2554000 WRITING COORDINATES TO DCD FILE AT STEP 2554000 WRITING COORDINATES TO RESTART FILE AT STEP 2554000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2554000 FINISHED WRITING RESTART VELOCITIES SMD 2554100 -27.5358 -2.31634 -19.2132 0 0 -65.9917 PRESSURE: 2554100 -11848.4 225.113 -79.0793 225.113 -11714.5 274.751 -82.9897 269.178 -13762 GPRESSURE: 2554100 353.807 69.107 106.193 201.59 359.929 241.614 138.339 221.621 -1707.8 PRESSAVG: 2554100 681.894 119.44 -62.8091 119.44 503.231 138.901 -56.3971 126.842 -1122.72 GPRESSAVG: 2554100 677.963 110.796 -59.7881 121.981 509.436 139.744 -42.2155 126.887 -1135.35 ENERGY: 2554100 6458.7266 12306.5363 5089.9901 236.8025 -113245.9456 1013.9671 2.0191 0.0000 35088.8295 -53049.0745 307.4265 -88137.9040 -52868.7308 308.9786 -12441.6155 -331.3539 456574.5340 20.8021 17.3489 SMD 2554200 -27.6366 -2.54821 -19.6879 0 0 -33.0762 PRESSURE: 2554200 -11261.1 259.012 -188.378 259.012 -12007.2 264.844 -202.575 259.747 -12946.6 GPRESSURE: 2554200 1075.44 112.431 -183.575 135.625 509.317 100.111 -91.84 90.8043 -858.659 PRESSAVG: 2554200 643.705 129.227 -30.4049 129.227 537.195 80.0561 -26.0707 68.9218 -1221.37 GPRESSAVG: 2554200 635.028 141.054 -29.3687 122.514 539.606 77.3828 -28.4232 76.9835 -1219.97 ENERGY: 2554200 6345.3126 12140.6356 5028.0808 244.5794 -113450.8510 1469.7559 2.0415 0.0000 35089.9047 -53130.5406 307.4359 -88220.4453 -52947.6388 308.7352 -12071.6475 242.0321 456128.4705 -13.4887 -15.1129 SMD 2554300 -27.2908 -1.98317 -19.9494 0 0 -14.9826 PRESSURE: 2554300 -11863.1 385.843 46.526 385.843 -11506.2 84.4592 46.0707 73.4428 -13041 GPRESSURE: 2554300 840.543 128.14 -235.539 169.189 724.834 71.6564 -205.007 141.17 -649.604 PRESSAVG: 2554300 656.407 85.1046 -48.3885 85.1046 479.51 75.7678 -52.8833 66.0614 -1202.67 GPRESSAVG: 2554300 667.473 75.345 -41.78 87.9359 469.888 72.2249 -55.7815 64.1701 -1197.63 ENERGY: 2554300 6393.3242 12209.0355 5050.5343 241.5739 -113508.2135 1268.2680 2.5494 0.0000 35212.5863 -53130.3419 308.5108 -88342.9282 -52952.7310 308.4986 -12136.7595 305.2578 454774.7039 -22.2507 -20.0908 SMD 2554400 -27.1898 -1.78454 -19.799 0 0 -25.4983 PRESSURE: 2554400 -12200.7 126.94 238.349 126.94 -11527.3 246.385 234.118 223.186 -13540.4 GPRESSURE: 2554400 263.44 33.2922 192.419 58.9368 811.496 78.5984 89.1293 160.525 -1314.6 PRESSAVG: 2554400 681.451 -10.4035 42.2499 -10.4035 539.303 82.5107 42.5617 66.5482 -1185.94 GPRESSAVG: 2554400 677.269 -5.25599 50.4987 -0.474713 544.316 82.8232 40.9612 71.359 -1187.65 ENERGY: 2554400 6358.2718 12244.7965 5087.9977 264.2661 -113248.9476 935.6958 3.0141 0.0000 35272.7737 -53082.1318 309.0381 -88354.9055 -52890.8797 309.1219 -12422.8142 -79.8890 454533.7505 11.6054 11.3131 SMD 2554500 -27.244 -2.16357 -19.7212 0 0 -30.9727 PRESSURE: 2554500 -11712.4 82.0051 314.724 82.0051 -11459.3 -144.216 301.927 -169.506 -13356.9 GPRESSURE: 2554500 641.735 65.8876 273.432 75.1522 749.364 23.8206 353.271 -67.1956 -1043.03 PRESSAVG: 2554500 538.285 39.5122 26.9894 39.5122 618.101 44.7542 20.2654 21.878 -1141.46 GPRESSAVG: 2554500 527.577 40.7085 26.9424 34.996 621.502 48.9788 18.0822 6.0293 -1140.57 ENERGY: 2554500 6389.2009 12331.6047 5088.3901 241.1767 -113325.1855 1009.0432 4.4380 0.0000 35207.0955 -53054.2364 308.4627 -88261.3319 -52867.5356 309.1497 -12176.2084 116.0221 454012.4412 4.9769 2.8355 SMD 2554600 -27.3286 -2.33332 -19.6209 0 0 -38.015 PRESSURE: 2554600 -11694.9 8.02239 326.756 8.02239 -11737.5 -153.66 323.481 -167.623 -13666.2 GPRESSURE: 2554600 602.031 66.6547 306.086 -59.1745 353.107 -13.5131 293.678 -265.698 -1611.38 PRESSAVG: 2554600 588.98 -46.3343 174.362 -46.3343 548.097 -41.339 165.991 -61.5716 -1151.36 GPRESSAVG: 2554600 599.468 -44.0109 162.044 -40.9005 539.398 -35.8402 174.066 -59.3177 -1154.64 ENERGY: 2554600 6349.4781 12089.0190 5070.4690 252.3248 -113034.9134 972.0404 3.9952 0.0000 35229.9649 -53067.6219 308.6630 -88297.5868 -52882.3994 309.4935 -12366.2104 -218.7463 455182.6609 -4.7619 -5.2591 SMD 2554700 -27.5449 -2.09177 -19.3698 0 0 -55.5285 PRESSURE: 2554700 -11654.9 -433.288 295.098 -433.288 -11701.1 -116.394 315.122 -144.344 -13449.5 GPRESSURE: 2554700 326.395 -148.739 120.316 -234.338 362.754 -169.229 285.787 -110.765 -1400.33 PRESSAVG: 2554700 686.48 -51.4174 68.7134 -51.4174 523.404 -3.91984 71.516 -22.6214 -1217.31 GPRESSAVG: 2554700 687.106 -56.3602 61.2655 -47.8927 524.317 -9.57439 70.3839 -21.5724 -1223.2 ENERGY: 2554700 6358.6296 12239.6871 5070.7688 254.0826 -113377.1792 1117.7344 4.6574 0.0000 35256.1075 -53075.5118 308.8921 -88331.6193 -52886.1763 309.4533 -12268.4656 -237.0617 454737.2112 -2.4744 -3.9252 SMD 2554800 -27.3736 -1.75306 -19.3224 0 0 -58.8909 PRESSURE: 2554800 -11469.3 -368.686 0.299 -368.686 -11311.4 25.0612 14.3319 -14.1748 -12887.4 GPRESSURE: 2554800 426.106 -196.738 -60.7153 16.7975 829.422 50.0135 -115.519 -15.0022 -819.483 PRESSAVG: 2554800 464.844 -70.479 107.959 -70.479 606.974 -95.1336 120.096 -120.597 -1125.45 GPRESSAVG: 2554800 457.56 -66.3908 115.355 -76.3976 609.536 -88.7853 100.586 -112.078 -1116.51 ENERGY: 2554800 6365.9614 12093.7510 5095.6525 248.7680 -113183.1636 984.1300 3.9265 0.0000 35331.6365 -53059.3378 309.5538 -88390.9743 -52873.1331 308.4549 -11889.3905 145.3482 455335.0394 -17.8779 -16.4706 SMD 2554900 -26.8148 -2.41818 -19.3253 0 0 -58.76 PRESSURE: 2554900 -11356.1 -346.146 175.485 -346.146 -11651.2 35.0779 159.452 9.19665 -13206.6 GPRESSURE: 2554900 630.998 -187.778 228.954 -22.9508 279.003 21.4602 195.744 -83.1291 -1338.07 PRESSAVG: 2554900 532.087 -108.638 80.9515 -108.638 666.762 -58.1977 74.2004 -84.8841 -1211.9 GPRESSAVG: 2554900 544.27 -122.931 75.1677 -105.259 666.055 -56.7144 96.5313 -93.5052 -1216.9 ENERGY: 2554900 6376.7259 12167.8372 5079.1122 242.0773 -113192.8669 1105.0124 3.0851 0.0000 35213.8659 -53005.1509 308.5220 -88219.0168 -52818.1477 309.4603 -12071.2825 -142.6909 456027.9112 -4.3513 -2.1910 SMD 2555000 -27.0506 -2.39714 -19.3086 0 0 -59.99 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2555000 -11615.8 -263.079 -251.212 -263.079 -11072.3 60.956 -267.659 34.233 -12727.5 GPRESSURE: 2555000 671.523 -133.205 -177.271 140.701 957.102 90.0407 -243.995 127.891 -741.911 PRESSAVG: 2555000 617.166 -102.602 -23.5225 -102.602 615.127 61.4835 -45.2364 37.3726 -1226.68 GPRESSAVG: 2555000 618.205 -82.3552 -23.8763 -110.588 617.231 51.0921 -47.1179 44.3575 -1224.07 TIMING: 2555000 CPU: 59439.9, 0.0232619/step Wall: 59439.9, 0.0232619/step, 22.2603 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2555000 6344.3867 12167.6819 5026.0752 261.2135 -113402.2190 1217.9976 3.7132 0.0000 35440.3302 -52940.8207 310.5061 -88381.1509 -52752.9999 309.2954 -11805.1946 295.5716 454751.0183 1.8710 3.7886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2555000 WRITING COORDINATES TO DCD FILE AT STEP 2555000 WRITING COORDINATES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART VELOCITIES SMD 2555100 -26.8892 -1.8374 -19.2112 0 0 -66.8268 PRESSURE: 2555100 -12123.1 47.713 -276.511 47.713 -11739.9 124.596 -276.186 92.7842 -13828.1 GPRESSURE: 2555100 245.677 137.029 -256.31 156.046 541.722 140.599 -96.6792 233.825 -1538.92 PRESSAVG: 2555100 641.694 -131.234 1.7782 -131.234 626.805 20.642 -3.28481 -7.09714 -1289.99 GPRESSAVG: 2555100 643.02 -131.973 7.66196 -118.976 625.188 27.0457 -1.17281 -13.969 -1290.12 ENERGY: 2555100 6388.8646 12299.1292 5106.2782 261.3799 -113439.7998 1076.3499 4.3637 0.0000 35428.7625 -52874.6718 310.4048 -88303.4344 -52680.0401 310.5537 -12563.6970 -250.5067 455446.3364 -7.1631 -7.3040 SMD 2555200 -26.7713 -1.53956 -18.8608 0 0 -91.2364 PRESSURE: 2555200 -11931.3 -535.89 -278.689 -535.89 -11926.7 -83.4338 -272.836 -110.841 -13170.8 GPRESSURE: 2555200 540.102 -264.028 -211.841 -366.348 550.843 12.9843 -156.297 -107.832 -1074.6 PRESSAVG: 2555200 587.866 -56.7543 -18.1267 -56.7543 470.042 -99.9352 -13.703 -128.201 -1071.98 GPRESSAVG: 2555200 583.475 -55.166 -17.7446 -70.7784 463.857 -88.1152 -12.8644 -133.791 -1075.09 ENERGY: 2555200 6499.1392 12194.9829 5039.4869 246.5659 -112994.7104 924.1260 4.7974 0.0000 35306.3875 -52779.2246 309.3326 -88085.6121 -52601.7020 310.0447 -12342.9146 5.4469 455497.3362 -4.6894 -9.2531 SMD 2555300 -26.9974 -1.89426 -18.486 0 0 -117.353 PRESSURE: 2555300 -11611 -411.991 281.611 -411.991 -11600.4 -40.0457 278.296 -60.8376 -13072.3 GPRESSURE: 2555300 550.788 -264.906 332.142 -184.063 775.683 14.3244 106.039 -44.4651 -1089.53 PRESSAVG: 2555300 588.967 -97.1825 36.0344 -97.1825 590.29 0.134172 37.3106 -23.5426 -1026.73 GPRESSAVG: 2555300 580.059 -104.287 41.1681 -94.8798 595.692 -6.79865 28.7363 -12.5825 -1031.63 ENERGY: 2555300 6330.0033 12325.8075 5068.0176 234.2633 -112905.2113 1011.6016 2.3446 0.0000 34983.9828 -52949.1906 306.5079 -87933.1734 -52763.0137 308.7560 -12094.5585 78.9801 456421.3837 50.8429 48.0398 SMD 2555400 -27.7542 -2.4441 -18.8699 0 0 -90.7495 PRESSURE: 2555400 -11181.8 36.7678 -96.4431 36.7678 -11216.6 15.3809 -91.2819 -0.818366 -12491.6 GPRESSURE: 2555400 867.922 -158.17 -4.75454 -61.9671 766.144 72.9367 -0.259712 38.2929 -536.57 PRESSAVG: 2555400 426.737 -65.4101 73.4637 -65.4101 584.156 69.8293 69.6196 52.5078 -1024.31 GPRESSAVG: 2555400 429.421 -66.8553 73.0695 -56.1963 588.079 70.0357 63.6299 50.3331 -1021.91 ENERGY: 2555400 6420.7185 12299.9398 5030.6350 238.8149 -113442.2959 1381.3167 0.8373 0.0000 35086.1311 -52983.9026 307.4029 -88070.0337 -52804.0848 308.4160 -11629.9981 365.8319 455642.0163 -4.4738 -1.4697 SMD 2555500 -27.7379 -3.15376 -19.9165 0 0 -18.1014 PRESSURE: 2555500 -11297.8 121.842 -32.2088 121.842 -11683.1 -61.5247 -31.4352 -75.4977 -12814.5 GPRESSURE: 2555500 779.203 -85.9505 -17.8567 159.264 292.825 69.9817 -52.9207 21.5454 -775.199 PRESSAVG: 2555500 468.051 -24.6172 -78.7338 -24.6172 489.534 29.6187 -67.5178 12.3418 -1022.24 GPRESSAVG: 2555500 474.625 -31.2005 -92.9277 -32.5307 488.546 29.7347 -54.2628 12.9308 -1019.49 ENERGY: 2555500 6419.1708 12351.0873 4942.7127 237.9247 -113528.3837 1272.1070 0.9637 0.0000 35283.8389 -53020.5787 309.1351 -88304.4176 -52840.4641 309.1937 -11931.7893 98.9429 456623.0548 -21.5502 -18.7731 SMD 2555600 -28.0471 -3.09586 -20.4768 0 -0 20.7638 PRESSURE: 2555600 -11368.3 -302.265 66.4164 -302.265 -11678.2 507.101 72.0798 488.082 -13765.4 GPRESSURE: 2555600 845.449 -209.19 86.7119 -248.103 643.903 436.619 -11.1914 185.956 -1479.28 PRESSAVG: 2555600 652.112 -98.7491 38.6716 -98.7491 598.011 162.297 47.4977 143.902 -1164.25 GPRESSAVG: 2555600 650.649 -89.8247 43.7544 -100.918 597.985 161.912 43.6642 137.541 -1163.93 ENERGY: 2555600 6440.7024 12125.2319 5050.7489 250.7756 -113239.0371 1101.4871 1.4028 0.0000 35180.1706 -53088.5180 308.2268 -88268.6885 -52904.7620 308.7179 -12270.6500 3.3557 457497.4987 28.6249 28.2340 SMD 2555700 -27.8069 -2.46407 -20.8688 0 -0 47.9279 PRESSURE: 2555700 -11459.4 -16.4094 -12.31 -16.4094 -12334.1 133.214 6.7731 107.911 -13936.8 GPRESSURE: 2555700 420.543 -162.752 12.6064 -24.758 -68.742 295.538 -49.8713 203.92 -1546.7 PRESSAVG: 2555700 581.816 -77.4414 91.4489 -77.4414 523.01 60.8227 92.7006 40.2825 -1181.31 GPRESSAVG: 2555700 576.68 -75.3454 89.5798 -84.2121 519.321 54.6065 92.8045 52.7251 -1177.2 ENERGY: 2555700 6431.8068 12170.6938 4970.6966 244.9752 -113222.3042 1208.1658 1.7783 0.0000 35103.2926 -53090.8950 307.5532 -88194.1876 -52906.4781 308.0026 -12576.7678 -398.2984 457529.6371 -25.4945 -27.0660 SMD 2555800 -27.2258 -1.81659 -21.4118 0 -0 85.5813 PRESSURE: 2555800 -11080.5 -100.827 -289.181 -100.827 -11174.2 -132.67 -295.343 -146.107 -12718.3 GPRESSURE: 2555800 1312.36 -84.5302 -276.797 -60.2207 1147.3 92.4457 103.47 84.3082 -514.79 PRESSAVG: 2555800 667.638 -153.592 43.1382 -153.592 496.245 42.4474 40.765 28.3376 -1225.17 GPRESSAVG: 2555800 669.643 -156.336 51.7866 -144.965 500.334 44.7919 36.9255 23.5707 -1235.73 ENERGY: 2555800 6451.2019 12014.4184 5013.6464 247.0160 -113758.6590 1525.3183 1.7204 0.0000 35414.2397 -53091.0979 310.2775 -88505.3376 -52898.9995 308.8965 -11657.6952 648.2909 456368.1300 -20.4274 -21.9181 SMD 2555900 -27.0225 -1.39521 -21.6697 0 -0 103.435 PRESSURE: 2555900 -11862 -170.255 -254.285 -170.255 -11906.5 -79.4962 -268.69 -96.1589 -13181.7 GPRESSURE: 2555900 438.077 -113.301 -87.1434 -146.039 471.298 8.99877 -222.141 -167.887 -1274.1 PRESSAVG: 2555900 631.152 -102.814 -60.0174 -102.814 614.327 94.2872 -55.1084 68.9784 -1259.48 GPRESSAVG: 2555900 629.567 -103.915 -72.7347 -97.4256 606.269 99.6295 -50.1063 60.0042 -1251.05 ENERGY: 2555900 6309.7885 12365.7037 5015.8048 241.3203 -113548.2627 1321.9628 1.8362 0.0000 35196.2405 -53095.6058 308.3676 -88291.8463 -52910.0446 308.6963 -12316.7267 -121.5758 456228.0142 -4.6682 -5.0713 SMD 2556000 -27.1893 -1.76877 -21.5606 0 -0 95.783 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2556000 -11890.6 -212.632 251.883 -212.632 -11700.9 -154.627 239.702 -175.226 -13458 GPRESSURE: 2556000 317.88 -375.261 85.023 -331.342 652.575 -105.892 24.1407 -284.133 -1239.04 PRESSAVG: 2556000 531.915 -130.199 46.0424 -130.199 640.341 45.4495 36.1118 28.0678 -1160.96 GPRESSAVG: 2556000 536.57 -133.573 56.268 -134.991 635.352 34.6529 27.7821 32.0925 -1160.12 TIMING: 2556000 CPU: 59463.2, 0.0232585/step Wall: 59463.2, 0.0232585/step, 22.2506 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2556000 6359.9733 12194.3895 4973.0762 233.2649 -113387.1154 1227.3595 2.6544 0.0000 35326.6811 -53069.7165 309.5104 -88396.3976 -52881.1038 309.1084 -12349.8303 -89.5269 456488.5615 3.7669 3.9350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2556000 WRITING COORDINATES TO DCD FILE AT STEP 2556000 WRITING COORDINATES TO RESTART FILE AT STEP 2556000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2556000 FINISHED WRITING RESTART VELOCITIES SMD 2556100 -27.2277 -2.28091 -21.2172 0 -0 71.8553 PRESSURE: 2556100 -11560.4 -173.898 103.59 -173.898 -11520.8 83.4719 96.9137 62.6257 -13119.1 GPRESSURE: 2556100 258.499 -118.51 -43.7326 -97.4759 458.401 -99.9265 -13.4774 42.6319 -1031.9 PRESSAVG: 2556100 410.584 -199.198 118.187 -199.198 589.38 36.4704 117.364 10.4434 -1011.33 GPRESSAVG: 2556100 406.842 -192.39 107.176 -199.204 591.42 38.6437 119.807 4.09451 -1017.49 ENERGY: 2556100 6455.8620 12224.7011 5004.0649 259.9570 -113393.3244 1260.2882 2.1844 0.0000 35101.1478 -53085.1189 307.5344 -88186.2668 -52898.4353 309.1978 -12066.7489 -105.0011 456998.8296 -3.7886 -6.4097 SMD 2556200 -26.9957 -2.44253 -21.014 0 -0 57.6666 PRESSURE: 2556200 -11669.7 -467.546 336.741 -467.546 -12137.2 -77.1026 338.197 -87.7394 -12875.6 GPRESSURE: 2556200 472.222 -74.1515 211.864 -272.298 120.332 98.8683 165.788 48.827 -916.504 PRESSAVG: 2556200 441.408 -253.262 191.136 -253.262 629.585 37.0075 189.501 20.2127 -1078.33 GPRESSAVG: 2556200 443.797 -242.856 188.035 -252.608 634.885 37.0249 190.684 34.0088 -1075.21 ENERGY: 2556200 6471.7746 12087.9012 5057.0438 227.1634 -113420.5070 1233.2598 0.9688 0.0000 35361.3797 -52981.0157 309.8144 -88342.3954 -52791.1575 309.0889 -12227.5076 -107.9832 457256.0632 -2.4462 1.1567 LDB: ============= START OF LOAD BALANCING ============== 59512.3 LDB: ============== END OF LOAD BALANCING =============== 59512.3 SMD 2556300 -27.3342 -2.77938 -21.0921 0 -0 63.0261 PRESSURE: 2556300 -11298.4 -670.669 369.459 -670.669 -11537.2 155.863 371.594 148.785 -13395.4 GPRESSURE: 2556300 943.606 -235.476 309.981 -412.712 957.45 205.061 41.7413 104.481 -1235.14 PRESSAVG: 2556300 538.835 -182.701 -16.6631 -182.701 448.936 175.787 -16.6869 167.893 -944.35 GPRESSAVG: 2556300 544.428 -189.455 -9.58714 -180.24 449.44 174.539 -17.1649 164.071 -940.146 ENERGY: 2556300 6351.5440 12159.1284 4939.2407 268.9847 -113384.9302 1247.9684 0.5380 0.0000 35374.7279 -53042.7980 309.9314 -88417.5259 -52855.1364 310.0886 -12077.0071 221.9707 456923.1791 14.4735 17.9076 LDB: ============= START OF LOAD BALANCING ============== 59514.6 LDB: TIME 59514.6 LOAD: AVG 1.54262 MAX 1.5782 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2605 LDB: TIME 59514.6 LOAD: AVG 1.54262 MAX 1.5782 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2605 LDB: ============== END OF LOAD BALANCING =============== 59514.6 SMD 2556400 -27.7273 -3.55135 -21.0294 0 -0 58.5987 PRESSURE: 2556400 -11537.1 -769.406 401.091 -769.406 -11341.9 347.966 396.741 345.785 -13884.4 GPRESSURE: 2556400 737.596 -183.735 231.991 -377.309 591.672 313.659 146.924 162.198 -1725.18 PRESSAVG: 2556400 578.162 -205.788 120.992 -205.788 631.363 116.918 117.677 111.907 -1138.93 GPRESSAVG: 2556400 577.686 -204.996 124.862 -210.126 630.557 113.152 108.418 105.677 -1146.24 ENERGY: 2556400 6411.2241 12234.1990 4983.4673 253.2087 -113520.3328 1246.5734 1.2723 0.0000 35338.2650 -53052.1231 309.6119 -88390.3881 -52864.3866 310.1295 -12254.4565 -131.9695 457510.4899 23.5314 20.6673 SMD 2556500 -27.8178 -2.97579 -20.5047 0 -0 22.0738 PRESSURE: 2556500 -12096.9 -503.77 242.466 -503.77 -11124.1 137.814 238.89 133.144 -13202.7 GPRESSURE: 2556500 82.9785 -306.29 192.67 -82.257 870.331 35.6076 223.118 167.476 -1188.27 PRESSAVG: 2556500 617.67 -174.646 61.6056 -174.646 633.955 105.716 58.5073 99.7913 -1246.86 GPRESSAVG: 2556500 611.669 -177.569 56.0673 -174.045 631.097 101.84 69.4667 104.82 -1246.64 ENERGY: 2556500 6414.9902 12256.0302 5031.2764 255.2928 -113770.6524 1512.0990 1.3694 0.0000 35335.3824 -52964.2121 309.5866 -88299.5944 -52778.3252 309.1496 -12141.2539 -78.3189 457695.2534 1.5881 -1.2928 SMD 2556600 -27.5253 -2.82937 -20.5739 0 -0 26.8097 PRESSURE: 2556600 -11219.8 -156.694 -75.1687 -156.694 -10860.4 -97.2093 -79.7774 -98.5141 -12695.2 GPRESSURE: 2556600 1131.52 -101.272 -28.8655 -182.743 990.425 -114.723 -113.676 -203.091 -684.443 PRESSAVG: 2556600 528.438 -126.095 36.7177 -126.095 546.352 6.07061 30.5916 4.33582 -1056.58 GPRESSAVG: 2556600 524.163 -124.769 55.3966 -129.757 548.773 14.865 38.0401 6.78973 -1056.69 ENERGY: 2556600 6359.5073 12300.6755 5027.5608 250.3668 -113629.3428 1449.9386 2.4195 0.0000 35184.7521 -53054.1222 308.2669 -88238.8743 -52864.2827 309.2360 -11591.8164 479.1673 456757.9253 6.0698 5.4156 SMD 2556700 -27.5731 -2.88572 -20.4805 0 -0 20.2536 PRESSURE: 2556700 -11758.4 -541.481 -2.46963 -541.481 -11843.9 57.2475 -15.6156 60.0392 -12878.1 GPRESSURE: 2556700 494.996 -293.096 -54.4538 -398.99 175.481 65.9376 -27.8153 -86.602 -1024.25 PRESSAVG: 2556700 566.3 -206.544 59.5403 -206.544 453.258 -49.9668 49.2642 -46.8997 -1113.49 GPRESSAVG: 2556700 576.035 -204.298 44.5557 -202.878 455.577 -54.7515 40.5275 -43.5508 -1114.25 ENERGY: 2556700 6448.6651 12203.1695 5009.1325 264.9138 -113572.1775 1207.6951 1.6633 0.0000 35356.2026 -53080.7355 309.7691 -88436.9381 -52891.3413 309.4233 -12160.1088 -117.9245 457002.0179 -31.3112 -27.5454 SMD 2556800 -27.1392 -2.19109 -20.7659 0 -0 40.0135 PRESSURE: 2556800 -11867.5 25.8371 -52.439 25.8371 -11213.2 -23.3696 -49.5907 -19.1754 -12900.6 GPRESSURE: 2556800 350.011 -83.1263 -109.432 -49.8488 566.441 61.7496 -73.6 81.9569 -1117.35 PRESSAVG: 2556800 654.797 -175.112 96.2426 -175.112 504.878 176.373 90.7772 181.45 -1089.31 GPRESSAVG: 2556800 646.651 -184.196 95.5735 -171.257 514.706 181.96 94.142 164.281 -1087.57 ENERGY: 2556800 6377.8430 12312.3368 5026.4340 255.6490 -113335.5702 1208.8440 1.7200 0.0000 35157.1916 -52995.5518 308.0254 -88152.7434 -52811.2330 308.8157 -11993.7755 -66.9663 457440.5794 23.4544 24.5951 SMD 2556900 -26.742 -2.22463 -20.837 0 -0 44.8841 PRESSURE: 2556900 -11639.7 92.0582 97.6473 92.0582 -12391.9 -281.002 110.906 -282.563 -13398.7 GPRESSURE: 2556900 577.621 -23.3299 141.364 272.008 48.5018 -253.361 132.017 -179.388 -931.524 PRESSAVG: 2556900 548.239 -89.6604 42.8484 -89.6604 542.159 0.0966834 51.2431 1.67646 -1113.96 GPRESSAVG: 2556900 558.045 -91.0024 47.2793 -94.2438 534.295 4.56017 49.9585 13.0048 -1102.62 ENERGY: 2556900 6436.2980 12307.2795 5024.2360 258.6533 -113629.8400 1336.2385 2.4332 0.0000 35296.6800 -52968.0215 309.2476 -88264.7015 -52780.0382 309.4424 -12476.7583 -101.8001 457091.7965 -7.8557 -3.4257 SMD 2557000 -27.1481 -2.11576 -20.7154 0 -0 36.3648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2557000 -11285.6 -333.23 -398.409 -333.23 -11728.4 24.4553 -383.734 14.3227 -13300 GPRESSURE: 2557000 733.953 -111 -269.553 -205.474 792.817 -36.2421 -266.876 -128.029 -763.302 PRESSAVG: 2557000 587.201 63.5605 -51.5185 63.5605 559.297 156.732 -38.3098 149.522 -1156.72 GPRESSAVG: 2557000 583.022 70.1393 -44.0862 59.3386 562.012 147.916 -45.7532 146.525 -1158.23 TIMING: 2557000 CPU: 59486.5, 0.0233229/step Wall: 59486.5, 0.0233229/step, 22.3058 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2557000 6492.1089 12239.4242 5022.5564 245.5020 -113892.6250 1754.5313 3.3637 0.0000 35141.9688 -52993.1696 307.8921 -88135.1384 -52813.4622 309.8694 -12104.6536 254.4893 456927.1900 -3.4090 -4.3999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2557000 WRITING COORDINATES TO DCD FILE AT STEP 2557000 WRITING COORDINATES TO RESTART FILE AT STEP 2557000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2557000 FINISHED WRITING RESTART VELOCITIES SMD 2557100 -27.4797 -1.73204 -20.6826 0 -0 34.0152 PRESSURE: 2557100 -11606.9 -110.858 -164.496 -110.858 -11316.5 -264.345 -133.163 -287.793 -13308.9 GPRESSURE: 2557100 744.752 -354.409 -206.639 -111.516 1046.6 -217.148 -85.4477 -124.686 -858.428 PRESSAVG: 2557100 657.188 -155.571 -49.7834 -155.571 608.609 106.569 -39.8561 94.0687 -1207.46 GPRESSAVG: 2557100 657.147 -149.316 -55.4889 -159.562 607.235 110.185 -33.7654 97.6797 -1208.29 ENERGY: 2557100 6457.8648 12315.6392 5059.4560 241.1358 -113839.2906 1499.5712 1.9943 0.0000 35227.7554 -53035.8739 308.6437 -88263.6293 -52848.5883 309.8362 -12077.4145 310.9751 456796.6917 19.4446 18.6959 SMD 2557200 -27.4808 -2.34534 -20.7224 0 -0 36.7157 PRESSURE: 2557200 -11119.5 -239.511 118.533 -239.511 -11798.3 316.405 127.21 307.478 -12429.1 GPRESSURE: 2557200 956.948 -166.274 56.5176 -264.127 573.29 244.111 103.847 214.265 -282.49 PRESSAVG: 2557200 537.29 -216.835 -33.0507 -216.835 569.045 82.5697 -12.7555 68.6981 -1212.25 GPRESSAVG: 2557200 543.4 -214.357 -28.5266 -213.291 569.293 64.8879 -4.2068 64.1755 -1221.34 ENERGY: 2557200 6449.2771 12306.8745 5008.4853 250.0576 -113874.9700 1625.4396 1.6479 0.0000 35163.7049 -53069.4830 308.0825 -88233.1879 -52887.5201 309.2079 -11782.2968 415.9160 455128.7478 -35.3033 -36.2172 SMD 2557300 -28.0608 -2.76473 -21.164 0 -0 67.3257 PRESSURE: 2557300 -11257.5 -169.083 347.876 -169.083 -11686.8 -267.795 377.299 -291.364 -13069.3 GPRESSURE: 2557300 1166.06 -90.6372 313.442 -0.0629224 707.919 -17.6255 223.086 -183.498 -804.846 PRESSAVG: 2557300 680.645 -140.357 31.3699 -140.357 531.279 61.615 43.2629 48.1947 -1123.55 GPRESSAVG: 2557300 675.358 -147.556 36.0864 -131.65 527.099 81.201 31.0769 40.7452 -1123.38 ENERGY: 2557300 6481.9495 12183.8113 4953.3391 254.6367 -113614.7223 1195.9597 1.6416 0.0000 35432.4831 -53110.9014 310.4374 -88543.3845 -52926.3167 309.6469 -12004.5455 356.3761 455512.3327 29.4582 26.3601 SMD 2557400 -27.7151 -2.65782 -21.5936 0 -0 97.1023 PRESSURE: 2557400 -12480.9 -320.663 -91.9268 -320.663 -12135.9 486.132 -109.641 471.237 -13594.3 GPRESSURE: 2557400 43.1582 -82.3399 -141.42 -248.984 169.881 227.613 -198.184 306.388 -1271.7 PRESSAVG: 2557400 575.623 -166.054 12.1559 -166.054 593.722 118.879 7.65737 98.5978 -1087.89 GPRESSAVG: 2557400 578.139 -167.868 3.56014 -168.545 596.692 107.253 12.1618 109.356 -1092.65 ENERGY: 2557400 6435.6850 12368.2922 4973.3133 229.6324 -113304.5795 951.7866 1.4627 0.0000 35271.1968 -53073.2104 309.0243 -88344.4072 -52883.3924 309.0168 -12737.0469 -352.8872 456425.3204 27.1516 27.3947 SMD 2557500 -27.7577 -2.38446 -21.0788 0 -0 61.2696 PRESSURE: 2557500 -11615 -306.446 -48.4517 -306.446 -11508.3 -63.1733 -50.1505 -74.0774 -13600.4 GPRESSURE: 2557500 620.593 95.9419 109.666 58.3902 783.002 -64.8773 30.8136 13.8619 -1324.3 PRESSAVG: 2557500 592.107 -80.4623 -15.221 -80.4623 568.477 97.4881 -27.9688 85.275 -1138.81 GPRESSAVG: 2557500 586.17 -80.1988 -20.1143 -86.8818 566.049 100.352 -32.935 80.8372 -1129.22 ENERGY: 2557500 6400.6463 12337.6176 4977.9852 261.3092 -113690.8309 1283.6814 1.6156 0.0000 35415.5288 -53012.4467 310.2888 -88427.9756 -52821.2901 309.3772 -12241.2277 26.4317 455520.4012 7.2575 7.6662 SMD 2557600 -27.7372 -2.20769 -20.6815 0 -0 33.5904 PRESSURE: 2557600 -11385.3 -330.711 -75.9232 -330.711 -11373.1 402.016 -64.1857 390.248 -13086.6 GPRESSURE: 2557600 893.804 -99.2665 62.8209 -103.816 724.649 313.302 160.863 305.257 -1022.57 PRESSAVG: 2557600 560.595 -88.3023 -116.433 -88.3023 545.156 73.0999 -112.676 62.4434 -1072.3 GPRESSAVG: 2557600 556.544 -76.8744 -106.004 -90.054 538.728 89.4607 -109.753 54.8516 -1073.11 ENERGY: 2557600 6430.0443 12259.3013 5042.0698 246.9375 -113588.9283 1206.1519 1.0919 0.0000 35393.5141 -53009.8176 310.0960 -88403.3317 -52827.4565 309.8171 -11948.3479 198.6276 456355.5335 11.1502 7.3857 SMD 2557700 -27.362 -2.80001 -20.7766 0 -0 40.1305 PRESSURE: 2557700 -11110.3 -100.888 168.319 -100.888 -10999 -61.3476 157.498 -67.4015 -12944.2 GPRESSURE: 2557700 1131.35 -13.4302 136.894 122.716 858.563 -232.73 229.479 -130.561 -795.7 PRESSAVG: 2557700 630.252 1.77992 6.12193 1.77992 594.62 90.2678 1.95596 84.2672 -1129.55 GPRESSAVG: 2557700 634.321 6.41609 -10.5051 -1.1716 596.761 84.5879 0.205197 98.211 -1124.16 ENERGY: 2557700 6398.9445 12333.0466 4959.6052 256.1145 -114017.3101 1496.3893 0.5587 0.0000 35581.4657 -52991.1857 311.7427 -88572.6514 -52807.9201 310.3695 -11684.4865 398.0719 455159.5748 31.7743 35.6423 SMD 2557800 -27.4081 -2.77699 -20.8814 0 -0 47.3426 PRESSURE: 2557800 -11302.2 -122.554 97.5115 -122.554 -11062.7 302.208 79.2173 301.017 -13189.2 GPRESSURE: 2557800 725.093 75.8356 38.2606 -18.0646 705.968 118.62 -155.905 401.468 -966.98 PRESSAVG: 2557800 598.254 -20.7726 -46.4691 -20.7726 513.299 93.5576 -60.5392 90.281 -1109.85 GPRESSAVG: 2557800 600.905 -34.3094 -44.3989 -8.54239 513.15 92.6222 -59.2672 76.5948 -1115.97 ENERGY: 2557800 6482.7482 12220.8434 5041.1619 242.4081 -113374.6960 1151.9590 0.7874 0.0000 35113.3313 -53121.4567 307.6412 -88234.7880 -52943.2741 310.0866 -11851.3673 154.6936 455924.4057 0.5673 -0.6376 SMD 2557900 -27.6434 -2.79111 -20.5262 0 -0 22.5976 PRESSURE: 2557900 -11473.7 -227.016 272.484 -227.016 -12120.3 -169.999 251.109 -166.179 -13196.3 GPRESSURE: 2557900 622.92 36.6029 -39.232 -52.3178 377.997 121.628 -5.151 212.47 -1071.39 PRESSAVG: 2557900 499.764 13.5748 -51.1512 13.5748 576.965 73.2536 -67.6785 73.6433 -1089.98 GPRESSAVG: 2557900 504.994 16.8644 -50.5719 5.10418 583.056 77.782 -72.1218 84.3213 -1099.1 ENERGY: 2557900 6450.4713 12343.9794 5057.0415 258.0083 -113724.5733 1377.5837 1.7252 0.0000 35188.4355 -53047.3284 308.2992 -88235.7638 -52862.2094 309.2481 -12263.4239 -23.4920 456485.6815 -4.4165 -3.6835 SMD 2558000 -27.4745 -2.0438 -20.5429 0 -0 23.6873 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2558000 -11975.8 -249.177 -384.516 -249.177 -11949.7 -157.829 -414.223 -156.585 -13196.3 GPRESSURE: 2558000 589.053 -233.019 -339.647 -222.119 350.919 -69.9579 -433.113 104.301 -868.406 PRESSAVG: 2558000 483.5 -13.5584 -43.3606 -13.5584 560.926 -4.36614 -71.8774 -0.80504 -1068.83 GPRESSAVG: 2558000 482.328 -20.983 -40.7078 -19.9723 560.286 -19.4238 -62.73 -5.28289 -1058.01 TIMING: 2558000 CPU: 59509.9, 0.0234054/step Wall: 59509.9, 0.0234054/step, 22.3781 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2558000 6519.5294 12283.0308 5051.7729 275.4898 -113653.7060 1215.9018 1.8117 0.0000 35341.0759 -52965.0937 309.6365 -88306.1696 -52779.5338 310.6617 -12373.9416 23.8551 455481.9630 -8.1344 -5.1336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2558000 WRITING COORDINATES TO DCD FILE AT STEP 2558000 WRITING COORDINATES TO RESTART FILE AT STEP 2558000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2558000 FINISHED WRITING RESTART VELOCITIES SMD 2558100 -27.4177 -2.07164 -20.4535 0 -0 17.4018 PRESSURE: 2558100 -11448.9 -120.545 -305.512 -120.545 -11690 7.73981 -328.12 15.7882 -12924.3 GPRESSURE: 2558100 981.116 -22.4934 -158.285 -62.0589 1046.07 -22.8997 -104.603 128.185 -739.908 PRESSAVG: 2558100 574.498 -34.9922 -22.4688 -34.9922 550.27 -86.5241 -39.7418 -85.9185 -1042.44 GPRESSAVG: 2558100 570.536 -27.2422 -11.735 -32.8355 551.126 -71.6505 -31.7517 -81.064 -1045.28 ENERGY: 2558100 6437.2472 12306.3305 4994.1065 259.8978 -113738.4216 1402.5499 1.3651 0.0000 35330.9498 -53005.9749 309.5478 -88336.9247 -52822.8207 309.8685 -12021.0409 429.0933 454817.3938 27.4441 25.4594 SMD 2558200 -27.6526 -2.19515 -20.3221 0 -0 8.20382 PRESSURE: 2558200 -12135.8 -95.6446 -112.596 -95.6446 -12192.1 -239.023 -120.121 -246.055 -13351.3 GPRESSURE: 2558200 286.025 -120.899 -242.006 -150.391 291.017 -79.6403 -226.816 -128.912 -1113.59 PRESSAVG: 2558200 507.901 -110.816 -26.3787 -110.816 525.782 23.0668 -32.6595 15.7503 -969.683 GPRESSAVG: 2558200 506.699 -120.056 -35.542 -102.852 520.49 18.8039 -56.2367 7.21469 -973.222 ENERGY: 2558200 6410.9812 12288.1397 4981.6106 275.8098 -113350.4219 1012.5710 0.8084 0.0000 35348.1225 -53032.3786 309.6983 -88380.5011 -52841.4784 310.4069 -12559.7386 -178.8477 455817.8727 21.3333 17.9890 SMD 2558300 -27.5171 -1.78989 -19.8616 0 0 -23.8557 PRESSURE: 2558300 -11373 -140.975 -172.845 -140.975 -11354.5 188.138 -168.195 170.247 -13241.1 GPRESSURE: 2558300 471.161 -96.6346 -41.7519 -110.304 749.811 171.268 17.4166 105.367 -973.756 PRESSAVG: 2558300 477.069 -26.7149 -4.92015 -26.7149 511.202 -79.9157 -16.894 -86.1228 -1018.79 GPRESSAVG: 2558300 467.838 -17.0595 -8.47488 -36.6214 508.448 -78.7269 -2.99092 -81.4236 -1005.47 ENERGY: 2558300 6350.8123 12355.5770 5027.1903 270.3774 -113411.2180 1170.7391 1.4860 0.0000 35224.1712 -53010.8647 308.6123 -88235.0359 -52818.4839 309.5950 -11989.5296 82.4053 455595.2211 -10.1740 -9.7289 SMD 2558400 -27.3336 -1.80171 -19.1447 0 0 -73.7382 PRESSURE: 2558400 -11489.4 -106.167 37.1863 -106.167 -11622.2 -149.222 21.2866 -144.595 -12880 GPRESSURE: 2558400 681.486 -146.913 -231.5 -161.093 275.876 -147.529 21.218 -176.323 -940.79 PRESSAVG: 2558400 597.577 -7.54577 12.9298 -7.54577 463.86 -48.8025 -4.17544 -50.4652 -995.303 GPRESSAVG: 2558400 599.177 -15.3318 16.0136 5.94668 467.112 -55.3628 -2.934 -52.0969 -1000.87 ENERGY: 2558400 6475.5838 12268.2939 5030.2466 256.3071 -113382.7192 1176.8984 1.4755 0.0000 35178.8609 -52995.0529 308.2153 -88173.9138 -52810.6860 309.4916 -11997.2063 5.5242 456147.8580 22.0446 21.8069 SMD 2558500 -27.0546 -1.6341 -19.0332 0 0 -81.5522 PRESSURE: 2558500 -11471.9 -42.1137 233.579 -42.1137 -11493.5 -90.4956 230.105 -92.4954 -13093.2 GPRESSURE: 2558500 635.906 144.336 -21.0587 57.7932 571.418 66.9069 -49.8844 -162.854 -1139.59 PRESSAVG: 2558500 555.25 -5.40177 87.8569 -5.40177 505.104 -19.9429 78.7253 -19.1074 -1094.77 GPRESSAVG: 2558500 557.689 -9.22432 83.1609 -6.26435 505.161 -11.6161 64.8033 -26.4856 -1099.38 ENERGY: 2558500 6529.6191 12506.3490 5003.8777 255.5100 -113565.7820 1104.9598 2.4479 0.0000 35108.7660 -53054.2524 307.6012 -88163.0184 -52868.8558 309.4709 -12019.5204 22.5798 455191.4861 -11.4729 -12.1757 SMD 2558600 -27.0742 -1.94186 -19.1075 0 0 -76.4626 PRESSURE: 2558600 -11368.2 28.102 -129.962 28.102 -11383.4 326.979 -131.088 327.681 -12675.3 GPRESSURE: 2558600 962.147 58.1181 -140.265 -24.7202 651.108 256.705 -144.024 166.553 -853.5 PRESSAVG: 2558600 539.98 -30.3227 -59.77 -30.3227 573.515 126.203 -65.0554 125.96 -1173.42 GPRESSAVG: 2558600 547.118 -15.4784 -56.6614 -39.6027 582.728 119.636 -53.3769 136.466 -1177.76 ENERGY: 2558600 6391.0088 12261.0479 5045.9506 251.9826 -113454.3110 1103.9874 1.5504 0.0000 35296.0005 -53102.7828 309.2416 -88398.7833 -52912.4991 309.2312 -11808.9647 253.2518 454908.4353 -19.9766 -15.9700 SMD 2558700 -27.3562 -2.29301 -19.4497 0 0 -52.7577 PRESSURE: 2558700 -11602.3 72.1208 46.6802 72.1208 -12194.5 15.1926 39.7766 18.5597 -13477.4 GPRESSURE: 2558700 666.873 14.0996 62.1571 70.6721 131.376 -146.586 83.606 68.4228 -1489.68 PRESSAVG: 2558700 705.591 -57.5201 -128.783 -57.5201 382.718 48.4093 -133.872 51.4273 -1153.24 GPRESSAVG: 2558700 699.54 -56.6199 -124.786 -60.9021 385.922 56.3225 -129.717 47.4424 -1154.55 ENERGY: 2558700 6437.2986 12327.6929 4966.3920 273.8736 -113556.2478 1173.7891 1.9142 0.0000 35264.1495 -53111.1378 308.9625 -88375.2873 -52925.8628 308.7854 -12424.7417 -230.4770 455308.5257 -21.6427 -23.0287 SMD 2558800 -27.4807 -2.06931 -19.7905 0 0 -29.1445 PRESSURE: 2558800 -11428.1 -188.662 -152.087 -188.662 -11844.2 154.486 -169.52 166.804 -13517.2 GPRESSURE: 2558800 844.943 -47.4526 82.3991 -38.1002 550.707 17.5506 -85.6258 253.208 -1090.04 PRESSAVG: 2558800 712.043 73.8898 10.6504 73.8898 472.629 180.074 5.90215 179.56 -1079.94 GPRESSAVG: 2558800 708.225 77.1375 12.8467 77.8611 458.932 174.371 0.552879 182.005 -1064.13 ENERGY: 2558800 6483.8241 12307.8772 4997.0583 256.6596 -113312.2372 995.2379 2.0763 0.0000 35178.8531 -53090.6506 308.2152 -88269.5038 -52904.5143 309.1481 -12263.1637 101.8687 455253.4022 34.9097 34.3435 SMD 2558900 -27.5245 -2.11213 -20.1999 0 0 -0.767762 PRESSURE: 2558900 -11808.9 205.283 -118.391 205.283 -11535.3 -127.777 -130.138 -112.174 -13186.2 GPRESSURE: 2558900 584.528 288.649 -21.5242 279.238 848.681 50.5101 47.0028 -133.179 -856.709 PRESSAVG: 2558900 556.828 110.792 21.9166 110.792 457.212 15.0333 14.5056 29.6648 -1043.14 GPRESSAVG: 2558900 556.86 98.5226 27.3176 114.354 463.603 11.3784 10.2759 28.5933 -1045.42 ENERGY: 2558900 6488.5839 12275.8197 4965.4782 240.6568 -113342.0364 1109.7468 2.3506 0.0000 35252.6687 -53006.7316 308.8620 -88259.4004 -52821.7489 309.3208 -12176.8014 192.1668 455747.2205 -9.6989 -8.3201 SMD 2559000 -27.3311 -2.6269 -20.36 0 -0 10.2816 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2559000 -11329.8 -55.1899 -189.87 -55.1899 -11540.1 88.4069 -195.895 92.6672 -13130.5 GPRESSURE: 2559000 868.202 -27.6367 -27.4041 57.1429 490.232 66.8044 -50.7812 -26.5515 -1065.33 PRESSAVG: 2559000 714.118 95.2458 -28.1487 95.2458 369.942 30.0303 -37.3634 38.4578 -1095.39 GPRESSAVG: 2559000 716.301 96.0691 -40.533 93.41 365.17 32.7463 -17.5838 33.8008 -1112.19 TIMING: 2559000 CPU: 59533.4, 0.0234923/step Wall: 59533.4, 0.0234923/step, 22.4547 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2559000 6373.8921 12389.7013 4979.7450 256.5180 -113220.1398 1050.9557 1.4515 0.0000 35109.2551 -53058.6211 307.6055 -88167.8762 -52869.3501 309.1330 -12000.1211 97.7023 455064.5608 -3.7772 -10.2397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2559000 WRITING COORDINATES TO DCD FILE AT STEP 2559000 WRITING COORDINATES TO RESTART FILE AT STEP 2559000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2559000 FINISHED WRITING RESTART VELOCITIES SMD 2559100 -27.4896 -2.40757 -20.4397 0 -0 15.7484 PRESSURE: 2559100 -10774.4 19.8938 -185.211 19.8938 -11718.7 -2.09121 -187.095 -8.10596 -13051.3 GPRESSURE: 2559100 1122.3 -145.084 119.55 134.205 696.106 -20.721 88.3852 135.447 -641.983 PRESSAVG: 2559100 771.683 0.0262608 7.09785 0.0262608 476.115 -18.4719 2.98122 -19.3107 -1180.62 GPRESSAVG: 2559100 771.196 6.28524 16.6099 -4.37221 479.155 -21.4541 -7.33523 -15.5504 -1175.34 ENERGY: 2559100 6385.8044 12295.0710 5021.9968 233.1558 -113663.9972 1259.2847 2.1109 0.0000 35486.1683 -52980.4054 310.9077 -88466.5737 -52789.1685 309.5934 -11848.1212 392.1424 453971.1630 22.3923 25.0029 SMD 2559200 -27.4617 -1.93764 -19.9502 0 0 -18.3317 PRESSURE: 2559200 -11893.3 -69.2126 -63.5199 -69.2126 -12079.1 -146.291 -58.8353 -155.5 -13354.4 GPRESSURE: 2559200 322.809 -22.4517 20.0239 84.6146 328.104 -117.835 67.5019 -54.0762 -1204.01 PRESSAVG: 2559200 743.111 57.7884 -73.0225 57.7884 580.684 47.5571 -66.2884 39.4673 -1250.42 GPRESSAVG: 2559200 753.669 58.7168 -72.9328 65.4854 576.751 51.5315 -66.8607 40.8525 -1244.26 ENERGY: 2559200 6450.6701 12337.0074 5071.2519 245.8907 -113468.9930 1056.0803 2.3187 0.0000 35309.3912 -52996.3827 309.3589 -88305.7740 -52801.6607 310.0430 -12442.2903 -184.3648 455258.5207 24.4568 28.7185 SMD 2559300 -27.3642 -1.5654 -19.2116 0 0 -69.7186 PRESSURE: 2559300 -11310.1 -211.299 167.542 -211.299 -11682.5 -44.8859 179.262 -55.6754 -13739.5 GPRESSURE: 2559300 545.655 93.1042 209.815 -0.99693 469.453 105.329 203.56 -65.1216 -1389.63 PRESSAVG: 2559300 719.515 112.753 -34.305 112.753 442.325 28.533 -17.0886 12.4457 -1169.18 GPRESSAVG: 2559300 712.74 109.426 -35.7491 105.95 441.195 28.3699 -21.517 9.41429 -1177.2 ENERGY: 2559300 6469.0185 12166.3417 5033.5003 252.1977 -113365.9424 1093.3733 2.1340 0.0000 35310.0240 -53039.3530 309.3645 -88349.3770 -52848.5119 309.8074 -12244.0600 -124.8405 455759.7582 -2.4461 -7.7554 SMD 2559400 -27.2359 -1.50567 -18.5315 0 0 -117.034 PRESSURE: 2559400 -11348 -129.67 15.3248 -129.67 -12239 -3.94214 19.8029 -2.28211 -13753.3 GPRESSURE: 2559400 556.533 -162.669 -24.5624 -86.9984 252.242 -128.799 -99.0406 43.8228 -1427.82 PRESSAVG: 2559400 755.643 49.2239 22.5089 49.2239 435.837 36.2251 21.715 35.1142 -1256.55 GPRESSAVG: 2559400 758.079 47.4395 15.8069 45.6682 446.569 37.1753 36.6305 36.749 -1262.69 ENERGY: 2559400 6517.9330 12296.0124 4986.7584 253.3493 -113244.0037 1071.3919 2.7740 0.0000 35041.3043 -53074.4802 307.0101 -88115.7846 -52887.1042 309.7097 -12446.7557 -206.3486 455324.8697 -21.6891 -19.3483 SMD 2559500 -27.5244 -1.72864 -18.8027 0 0 -98.2665 PRESSURE: 2559500 -11693.3 -136.693 -332.126 -136.693 -12239.8 12.0888 -300.546 4.2859 -13546 GPRESSURE: 2559500 397.901 80.2588 -4.43397 21.6065 227.538 126.689 -103.119 132.093 -1205.92 PRESSAVG: 2559500 766.034 -88.05 21.286 -88.05 462.968 183.149 31.8746 186.344 -1226.53 GPRESSAVG: 2559500 758.015 -88.0888 25.2719 -83.6472 460.754 180.133 18.8963 195.24 -1210.5 ENERGY: 2559500 6461.6343 12312.7258 5013.8153 231.2633 -113206.5650 1001.6102 1.4571 0.0000 35096.2294 -53087.8294 307.4913 -88184.0588 -52896.7934 308.9700 -12493.0141 -193.4933 455337.7250 0.8243 2.7558 SMD 2559600 -27.3966 -2.06987 -18.8302 0 0 -96.4215 PRESSURE: 2559600 -11499 167.538 -232.874 167.538 -12003.6 435.995 -235.101 439.819 -13433.1 GPRESSURE: 2559600 726.675 -91.0525 -224.355 106.101 608.331 373.681 -234 335.52 -1022.55 PRESSAVG: 2559600 708.261 78.0366 -71.3408 78.0366 355.281 70.2245 -56.683 73.5065 -1141.14 GPRESSAVG: 2559600 715.6 83.7196 -75.1109 79.6869 349.905 75.1817 -49.8823 76.5563 -1147.79 ENERGY: 2559600 6454.0392 12314.6981 5023.5914 234.9262 -113517.8962 1207.9257 2.2866 0.0000 35286.5550 -52993.8740 309.1588 -88280.4290 -52808.4781 309.5547 -12311.8726 104.1510 453714.3468 -25.8662 -27.4279 SMD 2559700 -27.5342 -2.22095 -19.5867 0 0 -43.9314 PRESSURE: 2559700 -11400.2 406.964 -29.1871 406.964 -12065.6 189.441 -33.3537 193.24 -13891.8 GPRESSURE: 2559700 806.298 103.445 -41.4591 237.361 380.198 156.336 22.7194 152.233 -1436.56 PRESSAVG: 2559700 765.254 74.9143 49.6471 74.9143 403.634 27.202 42.0107 32.7632 -1219.36 GPRESSAVG: 2559700 764.775 69.1509 48.4738 68.1828 405.937 27.2999 46.2196 21.2863 -1221.93 ENERGY: 2559700 6567.7682 12298.8883 4972.1050 243.4632 -113531.6716 1122.4772 1.4685 0.0000 35388.9348 -52936.5663 310.0558 -88325.5011 -52753.1949 311.1574 -12452.5430 -83.3549 453752.5664 -16.8236 -17.0715 SMD 2559800 -27.593 -2.28777 -19.8834 0 0 -23.3858 PRESSURE: 2559800 -11014.5 52.8785 58.4882 52.8785 -11989.8 -289.256 76.7062 -285.752 -14072.3 GPRESSURE: 2559800 920.631 -83.8819 72.9859 -26.2296 173.66 -71.8449 -50.5181 -162.446 -1568.84 PRESSAVG: 2559800 860.528 67.5615 39.4901 67.5615 523.048 16.9393 47.8649 20.586 -1324.52 GPRESSAVG: 2559800 857.838 52.0716 43.1859 75.9531 520.24 16.1188 40.5738 27.4953 -1314.05 ENERGY: 2559800 6473.5844 12308.4897 4982.5692 238.5236 -113459.7578 1109.4438 1.4544 0.0000 35347.1527 -52998.5398 309.6898 -88345.6926 -52805.2127 310.3081 -12358.8770 -158.1815 455015.4672 19.6856 21.3412 SMD 2559900 -27.5861 -2.53951 -20.302 0 -0 5.62507 PRESSURE: 2559900 -11407.6 182.607 61.8647 182.607 -11451.6 -94.8446 79.4659 -93.5839 -13377.4 GPRESSURE: 2559900 623.215 225.114 -234.411 33.322 817.954 -83.6871 -156.088 -57.7575 -1194.15 PRESSAVG: 2559900 624.848 112.148 -83.8546 112.148 558.79 -66.3783 -65.2852 -60.8634 -1262.11 GPRESSAVG: 2559900 622.807 128.167 -86.8626 116.863 561.37 -61.7885 -63.8174 -62.0404 -1270.45 ENERGY: 2559900 6464.6868 12406.6115 5011.6396 274.0233 -113593.2620 1331.0359 0.8770 0.0000 35053.3761 -53051.0119 307.1159 -88104.3880 -52863.9334 310.0508 -12078.8537 82.3402 454085.7623 -26.1558 -28.7576 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2560000 -27.6387 -2.58276 -20.3605 0 -0 9.61998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2560000 -11354.7 272.372 -115.787 272.372 -11613 -233.96 -84.4449 -229.789 -13388.8 GPRESSURE: 2560000 707.011 238.621 -183.99 18.1828 761.576 -190.918 -236.774 -120.526 -1254.21 PRESSAVG: 2560000 663.756 77.8032 -97.358 77.8032 658.73 -76.3705 -73.4198 -74.3108 -1353.06 GPRESSAVG: 2560000 670.261 75.3001 -98.3333 76.3773 657.394 -78.4362 -71.0789 -77.3788 -1349.15 TIMING: 2560000 CPU: 59556.6, 0.0231961/step Wall: 59556.6, 0.0231961/step, 22.1652 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560000 6479.1184 12339.5693 5009.1258 248.2144 -113602.2855 1290.2859 2.2209 0.0000 35278.0170 -52955.7337 309.0840 -88233.7507 -52762.9713 309.5129 -12118.8233 71.4582 454224.0311 -10.1924 -7.1654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2560000 WRITING COORDINATES TO DCD FILE AT STEP 2560000 WRITING COORDINATES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART VELOCITIES SMD 2560100 -27.806 -2.71175 -20.7436 0 -0 36.1731 PRESSURE: 2560100 -11598.4 36.0661 415.523 36.0661 -11262.7 -151.625 437.589 -148.125 -13549.5 GPRESSURE: 2560100 623.545 104.223 213.463 -32.8295 852.158 -127.415 122.439 -123.755 -1340 PRESSAVG: 2560100 674.075 6.47308 -52.7272 6.47308 614.806 -14.0349 -28.8899 -7.03025 -1220.66 GPRESSAVG: 2560100 667.334 5.68536 -46.4775 8.3906 612.285 -12.6418 -28.1659 -3.65479 -1222.03 ENERGY: 2560100 6428.5296 12346.0104 5030.8223 251.4346 -113677.6794 1350.4732 0.9219 0.0000 35284.4624 -52985.0250 309.1405 -88269.4874 -52800.4018 309.9747 -12136.8830 45.2331 453595.8264 22.7402 19.1949 SMD 2560200 -27.6897 -2.75045 -20.8894 0 -0 46.2295 PRESSURE: 2560200 -11605.6 19.9076 164.082 19.9076 -11208.1 -315.263 186.37 -316.765 -13275.7 GPRESSURE: 2560200 703.568 265.386 6.11042 153.934 1073.47 -214.164 -90.2978 -154.711 -862.583 PRESSAVG: 2560200 617.996 44.6655 31.7988 44.6655 695.413 -107.909 55.7649 -105.949 -1308.21 GPRESSAVG: 2560200 622.105 56.5562 26.7392 37.2483 696.138 -111.864 46.9874 -98.9809 -1305.96 ENERGY: 2560200 6368.4118 12316.2425 5072.5449 277.9121 -113750.6341 1452.6269 0.9296 0.0000 35248.7659 -53013.2003 308.8278 -88261.9662 -52824.3214 309.5982 -12029.7997 304.8174 453693.9561 1.7324 4.0928 LDB: ============= START OF LOAD BALANCING ============== 59605.6 LDB: ============== END OF LOAD BALANCING =============== 59605.6 SMD 2560300 -27.3651 -2.36409 -20.7792 0 -0 38.5044 PRESSURE: 2560300 -11554.4 -20.4435 -140.892 -20.4435 -11773.6 -85.1989 -122.078 -86.8674 -13342 GPRESSURE: 2560300 706.368 55.8072 131.264 222.378 508.364 15.4042 109.079 -59.2644 -1129.92 PRESSAVG: 2560300 531.062 85.2851 42.1112 85.2851 584.583 -12.898 63.7182 -12.9211 -1105.4 GPRESSAVG: 2560300 531.904 76.7024 54.2192 87.8714 587.409 -15.6245 71.9448 -17.95 -1106.24 ENERGY: 2560300 6431.8643 12271.0250 5046.2133 260.1518 -113400.4286 1147.5646 1.0251 0.0000 35249.9168 -52992.6676 308.8378 -88242.5845 -52804.0905 309.6843 -12223.3536 28.2719 455228.4599 3.4147 4.3571 LDB: ============= START OF LOAD BALANCING ============== 59608 LDB: TIME 59608 LOAD: AVG 1.54657 MAX 1.58817 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26468 LDB: TIME 59608 LOAD: AVG 1.54657 MAX 1.58817 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26468 LDB: ============== END OF LOAD BALANCING =============== 59608 SMD 2560400 -27.3934 -2.33317 -21.0116 0 -0 54.5794 PRESSURE: 2560400 -11829.9 -298.875 -315.227 -298.875 -11939.7 -4.64137 -299.11 -2.26255 -13973.1 GPRESSURE: 2560400 618.965 6.60131 -208.75 -60.4608 443.587 186.024 -263.672 150.695 -1216.17 PRESSAVG: 2560400 750.207 39.9022 37.3279 39.9022 466.874 61.4672 54.84 63.8962 -1246.54 GPRESSAVG: 2560400 749.089 36.2774 32.738 35.7733 467.671 68.612 45.9348 53.8173 -1254.28 ENERGY: 2560400 6451.4886 12231.1606 4996.2414 252.7748 -113677.2594 1239.4289 0.7583 0.0000 35487.6610 -53017.7458 310.9208 -88505.4068 -52832.7395 310.0243 -12580.9150 -51.2065 453871.4738 -9.8187 -12.5054 SMD 2560500 -27.8 -2.24033 -21.0074 0 -0 54.2222 PRESSURE: 2560500 -11493.2 -245.254 333.51 -245.254 -12043.9 -279.152 365.051 -284.892 -13639 GPRESSURE: 2560500 732.724 -201.353 210.36 -107.285 263.684 35.7138 162.739 -57.9731 -1499.68 PRESSAVG: 2560500 660.392 31.724 113.1 31.724 499.64 -5.83542 138.659 -8.64107 -1198.17 GPRESSAVG: 2560500 657.884 40.2146 101.226 30.5818 490.935 -12.094 140.062 6.738 -1191.07 ENERGY: 2560500 6410.4449 12241.0060 5053.0890 246.9640 -113527.7410 1351.0844 0.8308 0.0000 35236.9296 -52987.3922 308.7241 -88224.3219 -52795.2216 310.5341 -12392.0461 -167.7581 454651.2679 -12.7130 -14.0840 SMD 2560600 -27.7609 -2.13906 -21.048 0 -0 56.9708 PRESSURE: 2560600 -11866 43.6995 39.5327 43.6995 -12227.1 -126.313 71.7168 -143.257 -13800.1 GPRESSURE: 2560600 300.829 43.5736 129.265 23.2169 124.08 -47.8153 127.795 -79.0651 -1579.21 PRESSAVG: 2560600 761.041 -29.9393 -1.3457 -29.9393 460.933 -25.9748 24.4172 -30.7783 -1146.95 GPRESSAVG: 2560600 765.011 -35.5405 -0.329639 -26.7993 467.828 -19.3009 20.6551 -36.5261 -1152.32 ENERGY: 2560600 6498.2003 12241.6636 5027.7977 245.8578 -113661.1153 1282.9800 1.3198 0.0000 35331.2853 -53032.0108 309.5507 -88363.2961 -52842.9094 309.6229 -12631.0552 -384.7672 455145.7445 25.0075 26.8401 SMD 2560700 -27.5933 -2.11285 -21.0147 0 -0 54.587 PRESSURE: 2560700 -11755.2 116.11 19.3526 116.11 -11334.3 270.531 17.3424 269.126 -13159.3 GPRESSURE: 2560700 594.379 16.8178 34.8352 27.9276 998.652 83.4362 -29.0529 -2.6048 -1165.2 PRESSAVG: 2560700 649.979 19.9069 70.6984 19.9069 467.708 -29.4634 77.4052 -32.5227 -1078.81 GPRESSAVG: 2560700 646.631 29.2089 82.1016 8.11636 466.59 -31.9154 86.9938 -38.0132 -1079.91 ENERGY: 2560700 6458.4749 12387.0128 5062.0606 266.1823 -113501.5377 1178.1911 1.4511 0.0000 35243.3436 -52904.8212 308.7803 -88148.1648 -52727.8106 310.3711 -12082.9314 142.6115 455790.5980 12.9578 11.1032 SMD 2560800 -27.6614 -2.33603 -20.8832 0 -0 45.3827 PRESSURE: 2560800 -11654.8 308.696 -63.6422 308.696 -11798.6 -326.729 -61.4206 -326.019 -13116.1 GPRESSURE: 2560800 680.196 113.695 -212.846 136.349 517.031 -248.235 -117.908 -340.137 -1253.31 PRESSAVG: 2560800 570.757 13.4868 -9.14994 13.4868 562.96 11.2505 -6.00141 7.2681 -1059.3 GPRESSAVG: 2560800 573.831 10.099 -22.9371 32.6043 560.221 14.5138 -4.4331 3.61275 -1063.48 ENERGY: 2560800 6510.0464 12347.8451 4994.5101 241.8850 -113344.8031 1125.9066 2.6664 0.0000 35200.0850 -52921.8583 308.4013 -88121.9433 -52735.5383 310.3877 -12189.7978 -18.6930 455283.3666 24.8069 23.5229 SMD 2560900 -27.8613 -2.37331 -20.8049 0 -0 39.8707 PRESSURE: 2560900 -11316.2 343.508 312.743 343.508 -11733.3 -23.2992 322.882 -42.3015 -13076.2 GPRESSURE: 2560900 842.057 121.931 131.597 188.318 883.303 180.269 153.913 209.561 -979.408 PRESSAVG: 2560900 600.926 95.8348 117.067 95.8348 492.426 -133.739 125.127 -143.463 -1150.58 GPRESSAVG: 2560900 596.977 87.5531 124.462 93.8328 500.408 -139.166 119.915 -136.772 -1135.39 ENERGY: 2560900 6461.2652 12308.1522 4997.0762 244.0534 -113922.2019 1516.1844 3.0448 0.0000 35523.6646 -52868.7611 311.2363 -88392.4257 -52682.3349 310.5011 -12041.9271 248.6504 454774.8020 -19.0771 -12.6695 SMD 2561000 -27.6423 -2.53177 -20.5048 0 -0 18.9564 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2561000 -11240.6 222.193 -176.397 222.193 -11144.6 -227.115 -176.562 -233.495 -13171.6 GPRESSURE: 2561000 1006.05 147.003 -51.3102 76.8786 1382.09 26.3826 -95.5768 4.81754 -794.198 PRESSAVG: 2561000 709.553 -7.2041 -21.9602 -7.2041 525.921 -11.7166 -22.6349 -19.657 -1269.63 GPRESSAVG: 2561000 717.28 -2.55421 -25.7622 -11.4078 521.007 -19.0814 -17.1085 -18.6657 -1269.94 TIMING: 2561000 CPU: 59579.9, 0.0232875/step Wall: 59579.9, 0.0232875/step, 22.246 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2561000 6367.5836 12265.6536 5005.0326 255.4849 -113770.0218 1544.4287 1.7339 0.0000 35485.4009 -52844.7035 310.9010 -88330.1045 -52653.6823 311.4209 -11852.2590 531.3140 454395.1014 -11.3839 -10.5522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2561000 WRITING COORDINATES TO DCD FILE AT STEP 2561000 WRITING COORDINATES TO RESTART FILE AT STEP 2561000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2561000 FINISHED WRITING RESTART VELOCITIES SMD 2561100 -27.3627 -2.41285 -20.6293 0 -0 27.5346 PRESSURE: 2561100 -11652.3 -50.604 -89.5108 -50.604 -11905.4 -186.779 -101.277 -186.866 -13570.1 GPRESSURE: 2561100 503.21 -127.298 136.749 -45.9746 419.627 -127.177 -31.5475 -21.2408 -1277.04 PRESSAVG: 2561100 562.684 48.5348 -53.3636 48.5348 620.185 -36.1556 -57.0639 -36.9421 -1196.25 GPRESSAVG: 2561100 560.498 38.6849 -34.9473 45.0738 616.421 -38.398 -63.2747 -38.7259 -1200.14 ENERGY: 2561100 6441.4477 12246.4937 5016.5722 268.9818 -113092.3157 1125.2426 1.2932 0.0000 35116.0338 -52876.2508 307.6648 -87992.2846 -52691.8060 309.9046 -12375.9215 -118.0688 456416.6260 -4.4588 -7.7407 SMD 2561200 -27.5263 -2.4701 -20.3901 0 -0 10.8452 PRESSURE: 2561200 -11541 -286.847 -133.729 -286.847 -11558.9 -207.314 -147.227 -204.709 -13150.2 GPRESSURE: 2561200 582.528 -256.87 -59.7224 -314.008 690.956 -217.313 -85.4768 -255.245 -1036.26 PRESSAVG: 2561200 728.611 -47.1753 6.79957 -47.1753 434.33 42.0176 -6.98423 45.6671 -1233.69 GPRESSAVG: 2561200 728.142 -33.6274 -7.64643 -48.348 430.842 41.838 -7.08274 44.397 -1234.47 ENERGY: 2561200 6469.5885 12343.1187 4994.6975 247.1549 -113452.4137 1195.4435 1.2355 0.0000 35300.1798 -52900.9953 309.2782 -88201.1751 -52716.3917 309.9634 -12083.3550 79.0759 455739.4545 -23.5822 -25.1617 SMD 2561300 -27.6873 -2.20298 -20.3642 0 -0 8.97421 PRESSURE: 2561300 -11354.6 16.1659 -71.2352 16.1659 -11283.8 169.579 -97.275 167.412 -12862.4 GPRESSURE: 2561300 839.62 -156.692 -109.151 4.26052 838.908 158.247 -135.991 310.832 -724.988 PRESSAVG: 2561300 734.765 -26.7849 32.0119 -26.7849 573.422 14.6635 10.0554 14.0329 -1177.09 GPRESSAVG: 2561300 738.379 -40.0212 30.9783 -23.3696 572.351 11.6032 18.066 14.8034 -1180.94 ENERGY: 2561300 6449.5709 12285.5014 4991.2031 260.9841 -113399.6399 1274.4688 1.8728 0.0000 35315.7524 -52820.2865 309.4147 -88136.0389 -52637.5298 310.0153 -11833.5744 317.8467 456626.8160 43.7002 43.2648 SMD 2561400 -27.633 -2.19693 -20.3178 0 -0 5.68192 PRESSURE: 2561400 -11569.5 -310.23 120.478 -310.23 -11923.4 108.442 101.859 114.065 -13239.3 GPRESSURE: 2561400 606.37 -136.376 133.023 -138.943 240.496 98.781 -14.3657 81.3941 -1137.11 PRESSAVG: 2561400 623.563 -134.068 112.939 -134.068 479.068 156.731 95.2679 155.305 -1170.49 GPRESSAVG: 2561400 620.979 -136.78 116.995 -129.085 488.201 164.797 89.8327 157.082 -1170.17 ENERGY: 2561400 6525.8990 12344.1232 4998.4783 251.5267 -113387.5280 1197.9653 1.2475 0.0000 35281.8248 -52786.4632 309.1174 -88068.2880 -52598.6944 310.3094 -12244.0244 -96.7470 456373.6630 -22.6198 -20.3298 SMD 2561500 -27.8221 -2.38447 -20.8188 0 -0 40.4194 PRESSURE: 2561500 -11321.4 56.5519 351.184 56.5519 -11453.9 173.419 346.555 169.849 -13192.2 GPRESSURE: 2561500 937.366 111.581 150.32 79.365 876.608 129.422 130.398 154.115 -860.169 PRESSAVG: 2561500 755.692 -72.2834 11.408 -72.2834 580.688 160.538 0.132412 162.936 -1208.98 GPRESSAVG: 2561500 752.819 -66.4888 12.0772 -77.7132 583.453 158.296 -0.397738 160.315 -1210.5 ENERGY: 2561500 6447.0131 12207.5429 5039.8134 249.0305 -113563.6850 1514.5317 1.6833 0.0000 35263.0261 -52841.0439 308.9527 -88104.0700 -52654.1019 310.3469 -11989.1607 317.9349 456216.7782 42.4674 41.9242 SMD 2561600 -28.0449 -2.7658 -20.3985 0 -0 11.1521 PRESSURE: 2561600 -11345.7 -24.9878 -138.72 -24.9878 -11736.1 511.574 -130.492 498.601 -13667.1 GPRESSURE: 2561600 409.432 19.9627 99.495 61.887 173.178 265.611 -46.7951 250.484 -1402.23 PRESSAVG: 2561600 715.391 -34.3427 49.1357 -34.3427 481.02 133.508 40.9477 130.46 -1196.85 GPRESSAVG: 2561600 711.652 -27.8242 54.2425 -39.6063 483.277 131.585 30.2161 121.024 -1192.37 ENERGY: 2561600 6466.1451 12193.1642 5100.4217 260.4880 -113573.1396 1281.7118 2.2424 0.0000 35299.6183 -52969.3481 309.2733 -88268.9664 -52776.1700 309.6377 -12249.6147 -273.2066 456619.5653 -0.1466 0.8527 SMD 2561700 -27.6505 -2.66414 -20.6336 0 -0 27.4184 PRESSURE: 2561700 -11868.7 -339.68 9.57194 -339.68 -12003.9 177.693 -14.1577 173.166 -14149.2 GPRESSURE: 2561700 340.579 -212.612 0.690219 -274.358 120.524 -10.0533 -9.93869 79.4439 -1718.46 PRESSAVG: 2561700 725.454 29.4154 28.3402 29.4154 441.783 58.8933 30.5751 44.5475 -1107.74 GPRESSAVG: 2561700 736.5 20.2894 24.4822 27.4783 437.15 63.201 41.1388 56.038 -1111.83 ENERGY: 2561700 6518.3394 12303.0281 5027.1682 263.3020 -113507.8262 1228.1094 3.4228 0.0000 35313.0579 -52851.3986 309.3911 -88164.4565 -52663.7196 309.5491 -12673.9376 -419.1196 456942.7090 19.8336 20.6064 SMD 2561800 -27.2047 -2.12775 -20.9918 0 -0 52.235 PRESSURE: 2561800 -11050 22.1323 -190.593 22.1323 -11824.9 358.748 -208.534 353.486 -13498.8 GPRESSURE: 2561800 1121.9 -107.252 -20.3229 -0.264651 515.223 394.292 -69.7408 321.747 -868.707 PRESSAVG: 2561800 725.303 -128.353 -30.6424 -128.353 406.669 121.112 -52.1824 113.424 -1127.14 GPRESSAVG: 2561800 720.836 -127.337 -31.9088 -120.603 408.783 111.017 -54.0362 110.935 -1127.7 ENERGY: 2561800 6462.5882 12177.6575 5009.1338 243.7742 -113577.1002 1391.8933 3.3486 0.0000 35460.3944 -52828.3101 310.6819 -88288.7046 -52640.0648 310.5904 -12124.5877 256.1373 456097.7246 1.6109 0.6393 SMD 2561900 -27.3826 -1.84928 -21.5485 0 -0 90.8438 PRESSURE: 2561900 -11709.7 205.119 185.913 205.119 -11990.1 -25.0598 169.266 -23.904 -12936.1 GPRESSURE: 2561900 481.413 -5.14648 131.106 76.1093 414.73 89.3162 153.78 8.58361 -737.029 PRESSAVG: 2561900 720.329 -46.3775 -8.88792 -46.3775 469.805 55.477 -23.1793 54.3062 -1175.63 GPRESSAVG: 2561900 720.692 -47.2935 -8.77027 -50.7812 468.755 68.7938 -16.627 53.8905 -1181.68 ENERGY: 2561900 6372.9315 12348.9556 5043.1537 242.9095 -113454.6146 1260.8679 3.2832 0.0000 35223.3287 -52959.1845 308.6049 -88182.5133 -52771.7011 310.0656 -12211.9810 53.0380 455786.4795 4.8358 2.5889 SMD 2562000 -27.5544 -1.90247 -22.2834 0 -0 141.833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2562000 -11245.8 57.5121 136.714 57.5121 -11676.3 3.84959 128.132 -2.29111 -13262.2 GPRESSURE: 2562000 611.015 -43.35 61.2584 -51.8457 739.809 6.99027 99.1484 -34.9305 -978.468 PRESSAVG: 2562000 553.314 -131 40.2233 -131 503.312 62.3006 30.0841 57.6559 -1118.45 GPRESSAVG: 2562000 551.472 -122.28 42.4563 -135.113 498.276 61.4201 22.7672 63.3477 -1111.5 TIMING: 2562000 CPU: 59603.1, 0.0231977/step Wall: 59603.1, 0.0231977/step, 22.1538 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2562000 6415.4953 12262.8709 5099.7307 256.7720 -113539.3890 1279.5222 2.8784 0.0000 35264.0901 -52958.0295 308.9620 -88222.1196 -52767.0088 309.5156 -12061.4268 124.1187 456791.4895 -20.6088 -20.5854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2562000 WRITING COORDINATES TO DCD FILE AT STEP 2562000 WRITING COORDINATES TO RESTART FILE AT STEP 2562000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2562000 FINISHED WRITING RESTART VELOCITIES SMD 2562100 -27.0568 -1.35861 -21.8617 0 -0 112.463 PRESSURE: 2562100 -12003.2 170.629 -126.337 170.629 -11995.1 266.411 -132.305 268.919 -13414.4 GPRESSURE: 2562100 152.599 82.0948 -191.632 301.916 480.66 198.948 -45.5547 175.142 -1463.76 PRESSAVG: 2562100 573.975 -127.649 57.7271 -127.649 659.942 156.788 68.1495 143.36 -1121.91 GPRESSAVG: 2562100 573.376 -123.662 62.3675 -123.757 661.219 158.276 64.1456 142.428 -1121.6 ENERGY: 2562100 6421.7953 12385.1212 4985.8243 256.5050 -113409.3816 1173.9924 1.8195 0.0000 35314.6879 -52869.6360 309.4053 -88184.3239 -52681.5859 310.2290 -12470.8934 -276.8337 456166.4556 37.3346 37.6648 SMD 2562200 -26.8766 -1.16645 -22.1005 0 -0 128.991 PRESSURE: 2562200 -11956.3 89.3166 -66.2301 89.3166 -11801.3 -182.577 -80.0411 -169.962 -13136 GPRESSURE: 2562200 434.637 93.1535 114.168 123.527 195.401 52.3042 65.2552 -105.128 -1145.64 PRESSAVG: 2562200 609.45 -22.7681 16.8969 -22.7681 543.718 163.98 8.57236 171.316 -1092.61 GPRESSAVG: 2562200 608.457 -29.1867 10.0334 -21.8172 536.704 162.932 19.4658 160.103 -1097.51 ENERGY: 2562200 6330.3645 12278.3588 5000.4425 250.2028 -113277.0657 1088.1352 1.1482 0.0000 35347.5337 -52980.8801 309.6931 -88328.4138 -52785.6481 310.6654 -12297.8406 -171.8672 457302.7885 20.1856 15.8828 SMD 2562300 -27.2133 -1.52101 -22.2856 0 -0 141.779 PRESSURE: 2562300 -11581.8 57.7531 -70.7356 57.7531 -11391.3 -263.123 -89.6263 -254.823 -13647.5 GPRESSURE: 2562300 587.001 -91.8998 142.722 89.8655 653.685 -3.83433 20.6112 43.4811 -1373.34 PRESSAVG: 2562300 592.971 -57.7031 -39.6476 -57.7031 557.89 6.95674 -41.0805 9.54885 -1159.1 GPRESSAVG: 2562300 600.87 -48.5803 -34.5747 -57.7264 559.451 19.1567 -43.7601 8.63803 -1147.64 ENERGY: 2562300 6300.8653 12184.7894 5037.0053 271.8583 -113545.3798 1304.1096 2.4262 0.0000 35348.2840 -53096.0418 309.6997 -88444.3257 -52905.6603 309.1202 -12206.8768 -44.2170 456679.8942 -2.7465 4.2286 SMD 2562400 -27.5485 -2.09562 -21.6301 0 -0 96.166 PRESSURE: 2562400 -10649.5 130.512 375.174 130.512 -11595.7 161.535 352.821 174.318 -12967.8 GPRESSURE: 2562400 1188.48 -98.5115 460.663 131.465 861.914 223.083 496.795 236.14 -412.791 PRESSAVG: 2562400 593.792 8.62841 19.1806 8.62841 436.003 128.602 6.0156 134.099 -981.379 GPRESSAVG: 2562400 592.871 -5.14916 13.8568 21.1791 435.98 112.779 -1.64147 133.174 -986.389 ENERGY: 2562400 6339.5457 12401.9093 5012.0954 232.6062 -113746.3441 1512.5988 2.9199 0.0000 35193.9040 -53050.7648 308.3471 -88244.6687 -52862.6768 309.1356 -11737.6629 545.8667 456046.0058 16.1387 14.1540 SMD 2562500 -27.9277 -2.89008 -21.4965 0 -0 86.8152 PRESSURE: 2562500 -11573.6 321.176 -113.07 321.176 -12141.7 -75.7913 -134.862 -58.8767 -13674.7 GPRESSURE: 2562500 731.63 151.18 7.20099 190.993 566.176 272.781 -45.5519 65.6055 -1086.84 PRESSAVG: 2562500 702.949 3.37234 132.043 3.37234 351.035 38.3727 111.835 55.0708 -1006.27 GPRESSAVG: 2562500 707.218 10.8073 127.869 -12.0627 356.698 37.9079 119.194 71.8445 -1009.58 ENERGY: 2562500 6371.6902 12151.6698 5032.4909 250.9847 -113915.7681 1535.3147 2.9324 0.0000 35361.7580 -53208.9274 309.8177 -88570.6854 -53022.6311 308.9412 -12463.3236 70.3212 457019.0104 15.9062 18.1130 SMD 2562600 -27.9398 -3.10699 -21.8611 0 -0 112.078 PRESSURE: 2562600 -11342 217.797 43.7364 217.797 -11676.3 -323.805 17.7419 -305.17 -13292.7 GPRESSURE: 2562600 1212.23 -104.89 126.254 -42.8414 706.329 -289.523 125.823 -262.051 -1085.47 PRESSAVG: 2562600 606.835 72.3199 85.7696 72.3199 389.139 74.7271 74.5072 88.6889 -1149.62 GPRESSAVG: 2562600 601.829 66.1055 81.3864 80.5481 376.72 73.4331 72.8365 76.6803 -1146.36 ENERGY: 2562600 6388.9388 12279.9105 4963.9121 269.7328 -113739.9763 1436.7146 3.3280 0.0000 35204.3745 -53193.0649 308.4388 -88397.4394 -53007.2741 309.1696 -12103.6663 277.6973 456915.7995 -51.2148 -55.9380 SMD 2562700 -27.8135 -2.61455 -21.593 0 -0 93.3817 PRESSURE: 2562700 -12008.7 287.895 511.552 287.895 -12281.4 30.9826 511.921 38.9528 -12872.2 GPRESSURE: 2562700 67.6567 83.5256 273.737 82.9294 143.838 39.4421 359.019 -2.53982 -1019.87 PRESSAVG: 2562700 769.336 86.9728 62.9029 86.9728 347.332 13.5114 60.0919 22.8233 -998.339 GPRESSAVG: 2562700 757.091 85.5026 66.7718 79.2883 347.305 10.9336 56.627 27.446 -1003.59 ENERGY: 2562700 6305.6606 12217.9054 4974.8356 260.5337 -113403.6101 1176.8206 2.4987 0.0000 35287.4599 -53177.8957 309.1668 -88465.3555 -52985.7275 308.3495 -12387.4281 -269.4573 457922.1439 39.4431 33.6016 SMD 2562800 -27.5864 -2.14259 -21.4428 0 -0 82.8776 PRESSURE: 2562800 -11658.9 423.725 94.0679 423.725 -12345.9 140.893 102.907 151.936 -13204.1 GPRESSURE: 2562800 520.389 135.465 74.727 137.603 214.081 57.3279 28.6106 207.36 -1112.31 PRESSAVG: 2562800 641.031 -20.217 134.07 -20.217 377.524 27.9933 124.96 44.1339 -977.542 GPRESSAVG: 2562800 650.805 -14.0638 139.54 -21.3177 382.593 26.1782 117.945 47.8119 -977.328 ENERGY: 2562800 6338.2396 12294.7785 5036.0095 258.9224 -113543.5023 1267.5864 2.0450 0.0000 35213.2378 -53132.6831 308.5165 -88345.9209 -52944.5092 309.5307 -12402.9747 -125.9459 456204.1539 13.6709 18.6897 SMD 2562900 -27.4384 -2.2824 -20.8932 0 -0 44.618 PRESSURE: 2562900 -10967.3 20.1038 -154.673 20.1038 -12038.7 -282.271 -161.718 -263.921 -13374.9 GPRESSURE: 2562900 668.505 -15.0092 -141.192 -17.5824 217.115 -269.854 -232.21 -335.905 -1198.67 PRESSAVG: 2562900 790.037 -10.2764 145.43 -10.2764 358.969 -35.734 153.814 -24.0938 -1179.77 GPRESSAVG: 2562900 788.18 -13.4404 136.062 0.33572 362.427 -32.083 158.537 -31.4605 -1168.06 ENERGY: 2562900 6492.7944 12192.2079 5082.5114 259.3738 -113605.4416 1384.4789 1.9370 0.0000 35024.8772 -53167.2608 306.8662 -88192.1380 -52981.5695 308.1773 -12126.9568 -104.3496 455247.6373 -10.2559 -5.8184 SMD 2563000 -27.5223 -2.59198 -20.7905 0 -0 37.4133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2563000 -11197.9 -111.745 241.541 -111.745 -11752.3 -56.9004 236.346 -33.7325 -14053.1 GPRESSURE: 2563000 697.813 2.59225 -32.1649 -67.4473 204.107 26.7422 -18.5788 183.21 -1887.4 PRESSAVG: 2563000 838.235 -33.9152 -0.0236174 -33.9152 407.387 35.5395 1.57819 54.6545 -1299.52 GPRESSAVG: 2563000 838.729 -23.2226 13.7574 -35.7403 406.662 43.494 6.20183 63.3245 -1311.84 TIMING: 2563000 CPU: 59626.2, 0.0231395/step Wall: 59626.2, 0.0231395/step, 22.0918 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2563000 6467.8230 12256.7112 4966.3251 234.4475 -113480.6590 1127.6130 1.8538 0.0000 35235.7007 -53190.1849 308.7133 -88425.8856 -53014.4388 308.8113 -12334.4440 -328.4922 456539.2539 -17.9646 -22.1485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2563000 WRITING COORDINATES TO DCD FILE AT STEP 2563000 WRITING COORDINATES TO RESTART FILE AT STEP 2563000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2563000 FINISHED WRITING RESTART VELOCITIES SMD 2563100 -27.599 -2.84046 -20.8009 0 -0 38.0644 PRESSURE: 2563100 -11131 -126.331 234.818 -126.331 -11703.9 -87.22 222.954 -66.2469 -13184.3 GPRESSURE: 2563100 1090.33 -45.4023 38.2118 -267.304 727.9 -136.664 102.7 51.8689 -945.571 PRESSAVG: 2563100 786.287 12.5217 93.9994 12.5217 447.513 88.2642 82.5898 108.754 -1321.27 GPRESSAVG: 2563100 798.48 -2.6423 92.5952 8.44331 452.335 69.2127 83.2371 104.568 -1317.52 ENERGY: 2563100 6365.7597 12222.3836 4990.5415 243.5886 -113486.4603 1292.5630 2.1151 0.0000 35191.4832 -53178.0255 308.3259 -88369.5087 -52986.1795 309.0878 -12006.4043 290.8863 454971.7491 -29.1555 -22.2334 SMD 2563200 -27.7068 -2.89422 -20.8 0 -0 37.9348 PRESSURE: 2563200 -10852.5 -503.646 38.6401 -503.646 -11688.1 25.9027 33.8153 43.2947 -13690.7 GPRESSURE: 2563200 1192.5 -292.193 72.0683 -388.554 870.724 166.631 109.644 31.2657 -1511.83 PRESSAVG: 2563200 697.005 -91.3766 83.1413 -91.3766 595.541 98.7853 93.6986 111.444 -1310.6 GPRESSAVG: 2563200 689.337 -75.3135 84.1447 -95.5369 602.614 105.61 92.6708 103.885 -1311.51 ENERGY: 2563200 6486.9753 12297.1033 4962.5320 256.6853 -113606.0259 1263.8229 1.7733 0.0000 35166.0551 -53171.0788 308.1031 -88337.1339 -52983.5961 308.8572 -12077.0876 183.7966 454587.2248 -6.0186 -6.5194 SMD 2563300 -27.3527 -2.47282 -20.7097 0 -0 31.5922 PRESSURE: 2563300 -11736.5 -229.924 55.4758 -229.924 -11962.2 -9.75051 59.8718 -2.3972 -13957.7 GPRESSURE: 2563300 379.288 -11.2382 129.173 -124.324 536.871 34.4741 148.481 -58.395 -1755.24 PRESSAVG: 2563300 856.657 -118.796 93.7787 -118.796 543.838 9.5796 92.3383 22.6334 -1328.28 GPRESSAVG: 2563300 851.62 -125.096 83.999 -115.451 526.543 17.8647 95.0542 22.4462 -1327.27 ENERGY: 2563300 6481.0258 12167.3686 4972.2979 249.0690 -113449.7815 1147.9396 1.4547 0.0000 35163.5073 -53267.1187 308.0808 -88430.6260 -53083.8812 308.7456 -12552.1271 -279.6935 455186.9128 24.0712 16.9634 SMD 2563400 -27.3378 -1.74622 -20.3884 0 -0 9.20014 PRESSURE: 2563400 -10999.3 337.96 160.979 337.96 -12009.8 -183.724 180.672 -176.444 -13420.3 GPRESSURE: 2563400 902.983 193.094 273.54 256.487 178.411 -273.34 225.296 -237.131 -1173.72 PRESSAVG: 2563400 733.972 -24.4097 79.4051 -24.4097 512.454 56.0241 81.7488 68.4334 -1254.85 GPRESSAVG: 2563400 730.306 -33.7671 90.9402 -25.0163 517.804 54.2433 82.9251 67.2163 -1257.18 ENERGY: 2563400 6433.8818 12313.1616 5056.2637 248.5766 -113523.7635 1184.9192 2.8069 0.0000 34957.6959 -53326.4578 306.2776 -88284.1537 -53143.8743 308.2459 -12143.1591 -30.7757 455390.9485 -2.8073 -3.0247 SMD 2563500 -27.2261 -1.85909 -20.3484 0 -0 6.3486 PRESSURE: 2563500 -11212.1 127.832 -98.7229 127.832 -11483.4 -231.078 -95.1961 -212.135 -13285.8 GPRESSURE: 2563500 517.029 -70.4953 -4.58679 -196.785 350.056 -101.58 31.1041 -186.041 -1220.55 PRESSAVG: 2563500 753.316 9.18608 13.7305 9.18608 395.771 -94.2359 23.9099 -78.9698 -1199.75 GPRESSAVG: 2563500 748.559 11.3786 20.5922 0.723431 395.79 -97.0492 26.3743 -65.7127 -1199.69 ENERGY: 2563500 6240.6449 12210.3625 5019.5165 260.3717 -113437.3113 1125.7957 3.4249 0.0000 35212.7526 -53364.4426 308.5122 -88577.1952 -53177.5715 307.9329 -11993.7856 -117.8231 455196.0334 -16.8873 -18.4454 SMD 2563600 -27.1921 -1.72438 -20.5527 0 -0 20.472 PRESSURE: 2563600 -11044.1 -41.6133 183.012 -41.6133 -11378.3 375.338 184.778 377.19 -13597.3 GPRESSURE: 2563600 952.993 41.8907 171.344 -41.2283 512.169 371.321 152.556 265.224 -1488.67 PRESSAVG: 2563600 753.253 30.9753 43.9036 30.9753 532.011 85.5157 55.1234 87.9187 -1260.31 GPRESSAVG: 2563600 762.301 36.0225 26.5232 36.4152 541.562 94.6449 58.6879 89.5368 -1259.41 ENERGY: 2563600 6469.3371 12319.2068 5005.8534 245.9254 -113634.9796 1378.5251 3.0784 0.0000 34887.9602 -53325.0933 305.6666 -88213.0534 -53142.6580 308.3113 -12006.5522 -7.8366 455094.5220 8.3193 14.8182 SMD 2563700 -27.1858 -1.7503 -20.807 0 -0 38.0746 PRESSURE: 2563700 -10895.3 246.26 -136.323 246.26 -11265.2 97.2018 -131.428 93.4888 -13314.5 GPRESSURE: 2563700 1004.67 39.5438 -12.1033 111.337 768.168 225.814 33.9348 212.184 -1070.17 PRESSAVG: 2563700 596.033 20.8519 148.861 20.8519 545.888 6.63724 167.311 -3.18322 -1258.12 GPRESSAVG: 2563700 602.649 11.7637 154.833 31.3749 546.781 -0.836486 156.768 -10.5973 -1257.71 ENERGY: 2563700 6438.8270 12267.9025 5015.0318 258.8005 -113639.8211 1289.3941 2.8823 0.0000 35064.2139 -53302.7690 307.2108 -88366.9829 -53116.4792 308.3448 -11824.9895 234.2207 455604.5926 -38.7315 -36.0942 SMD 2563800 -26.9869 -1.65641 -20.8173 0 -0 38.7234 PRESSURE: 2563800 -11352.5 110.526 208.476 110.526 -11928.7 162.62 223.697 160.147 -13808 GPRESSURE: 2563800 845.181 -17.7681 217.157 175.64 301.48 305.392 74.4288 369.559 -1652.6 PRESSAVG: 2563800 718.194 -30.179 48.6262 -30.179 608.59 96.0371 59.0558 92.9064 -1259.09 GPRESSAVG: 2563800 707.489 -32.8556 48.1443 -30.1808 606.889 97.247 57.5579 98.6539 -1261.41 ENERGY: 2563800 6354.3511 12250.1856 5051.7900 236.7517 -113504.1065 1282.5538 1.4665 0.0000 34948.9693 -53378.0384 306.2011 -88327.0077 -53194.3884 308.2366 -12363.0347 -168.6482 456185.6538 22.5636 17.6547 SMD 2563900 -27.2089 -1.65079 -20.5879 0 -0 22.7125 PRESSURE: 2563900 -11886.1 76.4127 300.131 76.4127 -11372.2 -253.935 339.583 -263.365 -13415.7 GPRESSURE: 2563900 777.384 72.1985 217.399 -38.856 741.359 -84.6734 184.762 -272.875 -945.935 PRESSAVG: 2563900 717.837 29.2937 43.9439 29.2937 570.027 75.0563 64.0309 75.4344 -1223.48 GPRESSAVG: 2563900 727.311 33.3733 43.7004 24.6236 569.22 78.1983 65.7225 66.1638 -1219.56 ENERGY: 2563900 6394.4162 12279.0362 4960.6469 249.4630 -113694.2487 1394.6239 1.7287 0.0000 35102.9536 -53311.3803 307.5502 -88414.3339 -53122.0475 308.2234 -12224.6740 190.9359 455937.0043 21.4630 25.6554 SMD 2564000 -27.4193 -2.00284 -20.4763 0 -0 14.8888 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2564000 -11458.7 -187.586 352.096 -187.586 -11871.4 285.347 378.298 267.569 -13525.5 GPRESSURE: 2564000 823.824 -134.154 263.284 -337.362 681.108 102.828 401.243 179.496 -1174.71 PRESSAVG: 2564000 726.74 -24.0598 173.195 -24.0598 578.402 179.143 190.005 174.452 -1269.47 GPRESSAVG: 2564000 721.718 -17.4426 169.238 -17.2197 574.884 176.009 190.453 178.176 -1270.99 TIMING: 2564000 CPU: 59649.5, 0.0232765/step Wall: 59649.5, 0.0232765/step, 22.2162 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2564000 6351.8801 12227.3167 4927.9944 230.5442 -113725.6462 1390.2196 2.7920 0.0000 35194.7909 -53400.1081 308.3549 -88594.8991 -53212.6373 308.4482 -12285.2091 110.0741 455745.4209 11.8902 8.5384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2564000 WRITING COORDINATES TO DCD FILE AT STEP 2564000 WRITING COORDINATES TO RESTART FILE AT STEP 2564000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2564000 FINISHED WRITING RESTART VELOCITIES SMD 2564100 -27.1805 -1.95935 -20.6105 0 -0 24.141 PRESSURE: 2564100 -11170.9 -249.264 -102.568 -249.264 -11672.3 170.622 -87.4348 166.988 -13476.6 GPRESSURE: 2564100 1004.01 -230.368 -56.5358 -183.251 506.143 -25.4183 47.8481 111.532 -1183.91 PRESSAVG: 2564100 862.891 -21.0764 148.577 -21.0764 444.817 104.445 177.724 90.6581 -1214.02 GPRESSAVG: 2564100 855.207 -18.4753 157.493 -22.7661 440.345 102.831 170.068 82.3778 -1215.35 ENERGY: 2564100 6336.1481 12372.3813 4972.5998 245.1032 -113768.4724 1369.0409 1.9593 0.0000 35044.9396 -53426.3001 307.0420 -88471.2397 -53245.3037 308.5843 -12106.5884 108.7484 455893.8812 31.2300 26.7336 SMD 2564200 -27.2353 -1.99066 -20.6386 0 -0 26.0252 PRESSURE: 2564200 -11096.6 80.8574 397.93 80.8574 -11615.8 -294.446 412.23 -296.491 -13428.7 GPRESSURE: 2564200 953.932 37.101 267.756 166.623 455.615 30.2334 223.86 -37.8822 -1147.08 PRESSAVG: 2564200 744.696 -74.9618 96.4769 -74.9618 538.44 51.8803 120.158 44.2841 -1315.42 GPRESSAVG: 2564200 741.501 -89.4201 93.4212 -68.9494 543.707 59.2472 128 53.6899 -1310.15 ENERGY: 2564200 6342.4392 12260.8038 5017.5034 234.7517 -113757.2974 1362.5865 1.4835 0.0000 35088.9787 -53448.7507 307.4278 -88537.7293 -53266.4170 307.8920 -12047.0384 87.4895 456033.6875 -10.7626 -8.3138 LDB: ============= START OF LOAD BALANCING ============== 59698.6 LDB: ============== END OF LOAD BALANCING =============== 59698.6 SMD 2564300 -27.3564 -2.24468 -20.8218 0 -0 38.6843 PRESSURE: 2564300 -11629 -332.605 104.797 -332.605 -11821.4 -19.22 113.293 -18.9804 -13573.7 GPRESSURE: 2564300 339.241 -116.687 126.435 -150.749 227.234 30.6111 63.1822 153.587 -1201.07 PRESSAVG: 2564300 691.613 -61.9287 113.941 -61.9287 403.726 10.398 138.06 0.746136 -1153.77 GPRESSAVG: 2564300 706.687 -33.9982 108.421 -74.5356 411.876 8.99561 136.174 6.93413 -1160.37 ENERGY: 2564300 6426.4820 12226.9243 5023.9926 242.5987 -113709.6552 1272.3669 1.2318 0.0000 35042.9859 -53473.0730 307.0248 -88516.0589 -53290.4161 308.0347 -12341.3807 -211.5316 454748.3600 -19.4786 -13.9342 LDB: ============= START OF LOAD BALANCING ============== 59700.9 LDB: TIME 59700.9 LOAD: AVG 1.54073 MAX 1.58167 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25668 LDB: TIME 59700.9 LOAD: AVG 1.54073 MAX 1.58167 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25668 LDB: ============== END OF LOAD BALANCING =============== 59700.9 SMD 2564400 -27.2207 -1.73126 -21.2692 0 -0 69.7035 PRESSURE: 2564400 -11851.3 -478.816 641.402 -478.816 -12498.9 -92.8235 671.553 -101.678 -13301.6 GPRESSURE: 2564400 411.128 -221.015 183.6 -284.704 90.3932 100.978 199.611 25.3717 -958.329 PRESSAVG: 2564400 661.019 -134.632 114.134 -134.632 432.133 91.1761 126.613 90.6043 -1110.36 GPRESSAVG: 2564400 662.124 -150.38 117.963 -125.447 429.825 94.7341 133.363 77.1183 -1109.77 ENERGY: 2564400 6437.6778 12128.2480 5030.5448 254.7734 -113938.1405 1434.6999 2.3317 0.0000 35174.2485 -53475.6165 308.1749 -88649.8650 -53285.1146 308.8100 -12550.5876 -152.2693 454329.7458 -5.7368 -5.9386 SMD 2564500 -27.3672 -2.28183 -21.2307 0 -0 66.9573 PRESSURE: 2564500 -11261 -232.931 312.464 -232.931 -11953.9 -8.42388 329.321 -6.27316 -13396.5 GPRESSURE: 2564500 1224.42 23.8575 -0.54219 -28.3032 642.028 -3.8811 244.404 200.282 -1044.2 PRESSAVG: 2564500 641.047 -126.926 173.199 -126.926 517.445 31.2673 190.171 36.2224 -1090.51 GPRESSAVG: 2564500 632.387 -134.583 171.073 -127.756 513.406 22.3628 195.911 38.8524 -1082.48 ENERGY: 2564500 6365.5116 12146.9794 5023.8940 245.2344 -113797.1227 1353.3810 1.7096 0.0000 35160.4108 -53500.0018 308.0537 -88660.4127 -53314.3412 308.1710 -12203.8313 274.0818 454921.8087 22.6613 21.1037 SMD 2564600 -27.4174 -2.13618 -20.6039 0 -0 23.3397 PRESSURE: 2564600 -11609.2 -533.305 -4.32897 -533.305 -11711.8 -52.2483 18.0958 -57.8568 -12952.4 GPRESSURE: 2564600 740.528 -54.0487 242.212 -87.2241 496.69 214.445 56.3346 187.318 -1047.35 PRESSAVG: 2564600 698.153 -7.85219 62.9156 -7.85219 409.979 13.8192 86.2706 8.92387 -1103.31 GPRESSAVG: 2564600 705.273 -1.93919 66.3455 -19.5748 404.922 7.84781 86.1998 21.2197 -1115.64 ENERGY: 2564600 6305.0756 12319.5798 5006.5915 251.5093 -113949.1116 1435.2719 1.9024 0.0000 35193.0683 -53436.1128 308.3398 -88629.1811 -53249.5335 308.0823 -12091.1492 63.2885 454541.7805 1.6068 -1.8145 SMD 2564700 -27.0748 -1.97319 -20.3192 0 -0 3.48554 PRESSURE: 2564700 -11600.4 -249.18 64.7961 -249.18 -11737.7 25.6023 85.7044 19.8014 -13428.4 GPRESSURE: 2564700 536.252 56.0189 107.428 -68.5402 399.336 169.019 -45.3174 96.0093 -1157.84 PRESSAVG: 2564700 706.572 -87.5604 25.811 -87.5604 472.749 35.0066 45.5867 28.8806 -1175.17 GPRESSAVG: 2564700 702.162 -76.2221 20.8689 -94.115 473.783 38.3899 47.3296 21.2322 -1174.96 ENERGY: 2564700 6406.3349 12282.8867 5001.6877 242.3744 -113311.0000 904.3662 2.4491 0.0000 35103.9796 -53366.9215 307.5592 -88470.9010 -53189.3060 308.1901 -12255.5173 -74.0832 455801.9728 1.3832 0.3276 SMD 2564800 -27.3565 -1.98023 -20.166 0 0 -7.22647 PRESSURE: 2564800 -11558.2 66.7445 -121.302 66.7445 -11759.2 205.255 -103.153 181.457 -14153 GPRESSURE: 2564800 424.114 165.7 -100.281 8.7617 290.41 121.018 -49.9427 238.834 -1776.67 PRESSAVG: 2564800 702.581 -54.7588 125.963 -54.7588 508.218 34.3177 141.142 21.3825 -1204.35 GPRESSAVG: 2564800 714.581 -63.8678 126.996 -43.6 503.846 28.0208 135.878 13.7291 -1198.75 ENERGY: 2564800 6434.3731 12148.2458 4992.5430 248.3539 -113360.1707 1096.2360 1.2634 0.0000 35073.0873 -53366.0681 307.2886 -88439.1555 -53187.8851 308.2093 -12490.1177 -354.0497 454880.7807 2.1490 6.5582 SMD 2564900 -27.25 -2.47244 -19.9141 0 0 -24.7992 PRESSURE: 2564900 -11291.8 -90.4487 88.6528 -90.4487 -11630.2 -320.568 99.8917 -338.529 -13659 GPRESSURE: 2564900 595.934 -153.863 57.5235 -140.517 342.679 -275.424 143.675 -209.547 -1446.95 PRESSAVG: 2564900 633.915 -54.6806 65.7938 -54.6806 565.778 42.4528 76.193 19.9495 -1279.73 GPRESSAVG: 2564900 623.612 -64.171 77.5695 -62.5554 569.887 47.4004 68.9289 21.627 -1281.36 ENERGY: 2564900 6461.7279 12136.5898 5100.0951 251.8105 -113190.4620 891.6551 1.5968 0.0000 34908.1458 -53438.8411 305.8435 -88346.9868 -53258.3152 307.8714 -12193.6476 -169.4459 455478.9642 -26.6787 -29.2887 SMD 2565000 -27.4535 -2.43704 -19.8469 0 0 -29.5351 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2565000 -11377.6 -538.278 100.943 -538.278 -12005.8 314.195 111.606 302.673 -13946.2 GPRESSURE: 2565000 874.592 -194.132 -77.7631 -309.273 426.304 184.246 2.86582 86.2164 -1528.99 PRESSAVG: 2565000 835.61 -102.782 108.024 -102.782 561.221 75.4407 119.638 58.744 -1335.04 GPRESSAVG: 2565000 841.639 -89.6901 98.7148 -93.9218 559.662 81.6165 119.399 64.164 -1323.1 TIMING: 2565000 CPU: 59672.9, 0.0234313/step Wall: 59672.9, 0.0234313/step, 22.3574 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2565000 6465.8857 12180.2664 5008.6444 240.1976 -113842.6614 1253.5288 1.1393 0.0000 35223.3846 -53469.6145 308.6054 -88692.9992 -53289.1557 308.3215 -12443.2043 -76.0306 454822.3460 20.5970 26.0672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2565000 WRITING COORDINATES TO DCD FILE AT STEP 2565000 WRITING COORDINATES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART VELOCITIES SMD 2565100 -27.5327 -2.96492 -19.5929 0 0 -47.2532 PRESSURE: 2565100 -11631.1 -431.203 -88.9357 -431.203 -11882 127.084 -71.9082 115.635 -13335.6 GPRESSURE: 2565100 1003.43 -298.429 -188.334 -468.048 502.273 47.0972 -131.071 38.628 -1210.46 PRESSAVG: 2565100 903.572 -183.549 169.404 -183.549 511.343 62.813 183.017 52.18 -1336.18 GPRESSAVG: 2565100 900.773 -180.169 169.645 -176.906 517.416 54.9119 190.553 53.9995 -1346.53 ENERGY: 2565100 6364.3900 12190.7211 5042.0049 233.4849 -113288.5648 1074.2304 0.8557 0.0000 34896.2505 -53486.6272 305.7392 -88382.8777 -53298.4807 308.3974 -12282.8952 98.4161 454936.8976 26.2452 23.8868 SMD 2565200 -27.72 -2.71929 -19.7293 0 0 -37.8442 PRESSURE: 2565200 -11672.9 -206.159 186.086 -206.159 -11570 -208.224 203.654 -230.51 -13756.5 GPRESSURE: 2565200 820.013 -188.141 200.455 -297.12 731.058 -51.7579 207.569 -67.8225 -1194 PRESSAVG: 2565200 769.893 -125.684 57.6482 -125.684 537.942 179.036 79.5395 158.116 -1258.34 GPRESSAVG: 2565200 767.486 -130.967 58.9904 -126.892 532.955 180.737 74.269 162.904 -1262.24 ENERGY: 2565200 6405.7669 12179.9108 5024.6048 245.2918 -113582.8385 1168.8607 1.1034 0.0000 35006.5350 -53550.7651 306.7055 -88557.3001 -53363.7574 308.3899 -12333.1149 119.0221 453657.7015 16.4990 12.7323 SMD 2565300 -27.6503 -2.89 -19.3032 0 0 -67.5194 PRESSURE: 2565300 -12093.4 -247.469 198.727 -247.469 -11926.5 -117.121 221.254 -135.839 -14204.3 GPRESSURE: 2565300 361.056 -57.9386 77.0927 -310.429 245.784 -73.9573 357.05 -16.2047 -1618.39 PRESSAVG: 2565300 778.03 -106.335 110.352 -106.335 566.925 48.0441 128.86 31.0729 -1285.46 GPRESSAVG: 2565300 771.106 -103.321 117.857 -110.075 562.993 49.4023 127.373 18.2359 -1276.29 ENERGY: 2565300 6407.1224 12200.9099 4991.2419 254.3999 -113570.2226 925.7672 1.1598 0.0000 35255.6431 -53533.9785 308.8880 -88789.6216 -53345.4320 308.2795 -12741.3810 -337.1834 454822.6184 19.8302 19.2692 SMD 2565400 -27.7046 -2.90234 -19.1302 0 0 -79.6057 PRESSURE: 2565400 -11092.8 -122.598 144.323 -122.598 -11200.5 107.366 171.628 90.619 -13234.3 GPRESSURE: 2565400 971.204 -7.90913 158.783 -73.1811 755.442 98.9166 -16.8642 81.7624 -959.977 PRESSAVG: 2565400 619.238 -43.9978 154.024 -43.9978 605.88 54.2844 196.45 26.995 -1186.89 GPRESSAVG: 2565400 618.154 -41.1962 146.409 -53.0997 610.538 59.4191 192.493 38.8204 -1193.25 ENERGY: 2565400 6326.4027 12264.8488 4976.4196 242.8194 -113556.6285 1234.2403 1.4263 0.0000 35066.0638 -53444.4076 307.2270 -88510.4714 -53260.0057 308.0565 -11842.5221 255.5563 455130.3506 12.7424 11.8141 SMD 2565500 -27.6768 -2.9688 -19.2852 0 0 -68.9058 PRESSURE: 2565500 -12037.1 -279.021 -59.1085 -279.021 -11649.5 -37.2105 -44.951 -56.4327 -13480 GPRESSURE: 2565500 381.678 -58.904 23.2049 -39.72 366.633 66.3548 78.2467 -224.412 -1266.39 PRESSAVG: 2565500 695.26 -8.5067 135.967 -8.50669 555.019 116.48 153.726 96.0682 -1296.11 GPRESSAVG: 2565500 700.157 -13.4946 135.235 -7.53525 555.062 117.597 161.599 100.907 -1291.06 ENERGY: 2565500 6398.7943 12151.8384 4997.2702 250.9771 -113606.1113 1146.2842 0.9219 0.0000 35121.7015 -53538.3237 307.7145 -88660.0253 -53350.1982 308.4502 -12388.8911 -172.6943 455192.8252 -15.2783 -11.9456 SMD 2565600 -27.8052 -2.65592 -19.3356 0 0 -65.4747 PRESSURE: 2565600 -12267.1 -40.9944 30.4655 -40.9944 -12116.3 163.362 72.0435 134.56 -14834.6 GPRESSURE: 2565600 -56.8992 11.5595 -228.872 39.8511 80.4023 160.958 -172.274 117.879 -2438.54 PRESSAVG: 2565600 780.456 -100.302 42.8904 -100.302 616.982 36.3835 66.338 15.5598 -1328.11 GPRESSAVG: 2565600 788.656 -94.9402 40.933 -94.598 619.938 26.5027 63.3666 4.62725 -1337.07 ENERGY: 2565600 6508.7278 12234.3561 4975.2357 240.6495 -113619.2161 1096.2346 1.7194 0.0000 35016.8559 -53545.4370 306.7959 -88562.2929 -53366.0394 308.4229 -13072.6780 -805.0117 455857.7837 23.1108 23.8409 SMD 2565700 -27.4714 -2.17166 -19.4366 0 0 -58.5281 PRESSURE: 2565700 -10853.5 -202.161 257.886 -202.161 -11119.4 82.6383 282.397 73.8991 -12997.7 GPRESSURE: 2565700 1382.2 -3.66794 216.205 -24.3183 1402.32 142.318 159.542 14.3163 -752.024 PRESSAVG: 2565700 771.409 -43.3152 97.4657 -43.3152 441.7 94.2267 121.452 77.9946 -1256.33 GPRESSAVG: 2565700 772.154 -56.7334 94.3509 -38.4619 437.707 92.0271 127.606 81.0912 -1257.62 ENERGY: 2565700 6323.3958 12198.9274 5038.3859 237.4066 -113848.4145 1510.4840 1.4166 0.0000 34952.5421 -53585.8561 306.2324 -88538.3982 -53401.7642 307.6686 -11656.8987 677.4995 453954.8582 -14.4053 -15.9209 SMD 2565800 -27.3991 -2.01019 -19.4842 0 0 -55.2931 PRESSURE: 2565800 -11588.3 -234.367 123.837 -234.367 -11705.6 33.9178 147.069 24.2409 -13263.1 GPRESSURE: 2565800 575.523 -100.128 -141.293 -174.05 447.918 8.88476 223.227 -29.2947 -1035.43 PRESSAVG: 2565800 719.033 -23.7592 62.0978 -23.7592 551.281 -5.12509 86.917 -14.3107 -1266.64 GPRESSAVG: 2565800 710.651 -30.1958 69.0666 -22.6959 551.193 13.7977 78.6898 -15.9049 -1257.54 ENERGY: 2565800 6353.9789 12186.3463 5025.6289 254.2344 -113867.2450 1275.0227 2.5250 0.0000 34921.7783 -53847.7305 305.9629 -88769.5088 -53663.4809 307.2965 -12185.6802 -3.9961 453645.2323 1.2249 1.4352 SMD 2565900 -27.1273 -2.22977 -20.071 0 0 -14.5908 PRESSURE: 2565900 -11883 -155.695 61.7031 -155.695 -12269.4 14.7514 81.2256 -3.06825 -13564.5 GPRESSURE: 2565900 571.921 -259.072 28.5991 -67.5124 353.535 18.6896 88.3454 158.129 -1249.85 PRESSAVG: 2565900 835.863 -9.61719 76.392 -9.61719 473.79 30.076 96.0827 19.3145 -1139.54 GPRESSAVG: 2565900 838.39 1.34507 74.8428 -10.6115 470.588 18.411 103.095 20.6289 -1140.67 ENERGY: 2565900 6352.9857 12142.8384 4957.4799 246.1738 -113848.0056 1200.5246 2.8454 0.0000 35061.6380 -53883.5198 307.1883 -88945.1578 -53691.2218 307.0390 -12572.2898 -108.1316 453270.5697 56.7050 56.1020 SMD 2566000 -27.2858 -2.53419 -20.6608 0 -0 26.3183 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2566000 -11491.3 -68.824 -241.748 -68.824 -11091.2 -204.839 -227.456 -226.724 -12811.2 GPRESSURE: 2566000 1128.38 -168.82 -37.0545 -117.84 959.875 -132.801 12.1915 -84.9506 -494.548 PRESSAVG: 2566000 643.88 -134.983 -80.7701 -134.983 520.284 46.883 -67.1796 27.1452 -1094.74 GPRESSAVG: 2566000 649.319 -145.173 -77.2856 -133.537 525.272 54.6258 -71.1418 30.0928 -1094.92 TIMING: 2566000 CPU: 59696.2, 0.0233214/step Wall: 59696.2, 0.0233214/step, 22.2461 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2566000 6339.3126 12172.8526 5011.0443 253.0130 -114038.9935 1408.8514 2.6782 0.0000 34905.2838 -53945.9576 305.8184 -88851.2415 -53759.4552 306.8985 -11797.9036 531.2371 453081.8365 23.1410 26.5571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2566000 WRITING COORDINATES TO DCD FILE AT STEP 2566000 WRITING COORDINATES TO RESTART FILE AT STEP 2566000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2566000 FINISHED WRITING RESTART VELOCITIES SMD 2566100 -27.6234 -2.53937 -20.8418 0 -0 38.8225 PRESSURE: 2566100 -12104.1 10.6621 -181.334 10.6621 -11877.3 163.629 -156.328 138.808 -13179.4 GPRESSURE: 2566100 477.103 23.1098 91.6153 -112.595 527.222 206.411 1.06621 182.104 -999.264 PRESSAVG: 2566100 629.297 -62.1299 48.0184 -62.1299 424.062 65.3924 68.9913 40.4957 -1081.3 GPRESSAVG: 2566100 629.637 -58.1915 44.3038 -72.7618 419.004 51.5217 67.1529 42.7087 -1080.9 ENERGY: 2566100 6407.3585 12147.1397 4984.2002 262.1380 -113530.5727 982.6695 4.1760 0.0000 34799.8203 -53943.0704 304.8944 -88742.8906 -53757.6267 306.1064 -12386.9405 1.6872 455266.6478 -9.3133 -10.7515 SMD 2566200 -27.6229 -2.3895 -20.4605 0 -0 12.2605 PRESSURE: 2566200 -11982.9 -214.246 315.51 -214.246 -11680.2 -246.153 364.876 -272.869 -13318.8 GPRESSURE: 2566200 638.053 -13.2701 287.663 -114.577 694.846 6.1352 403.378 -111.319 -852.191 PRESSAVG: 2566200 653.447 -106.431 -4.50075 -106.431 527.388 28.088 27.3653 6.04716 -1114.07 GPRESSAVG: 2566200 646.285 -85.4515 -11.3767 -102.282 530.314 34.7927 32.4334 -6.29276 -1114.03 ENERGY: 2566200 6288.9744 12283.0518 4992.0894 252.5318 -113816.3997 1182.5637 5.6082 0.0000 34951.0391 -53860.5412 306.2193 -88811.5803 -53678.3634 306.3955 -12327.3049 160.2358 454156.4219 22.2556 20.8561 SMD 2566300 -27.259 -1.93368 -19.7355 0 0 -38.1797 PRESSURE: 2566300 -12188.2 -465.771 -100.75 -465.771 -11470.7 -281.789 -67.3675 -282.125 -13792.8 GPRESSURE: 2566300 176.338 -284.273 -19.0688 -266.994 551.649 65.2303 11.6128 -81.6024 -1491.75 PRESSAVG: 2566300 572.656 -108.352 4.63947 -108.352 490.326 47.8347 41.6939 34.5232 -1057.14 GPRESSAVG: 2566300 567.973 -123.015 12.2918 -112.066 491.147 41.2534 30.5049 44.6142 -1057.53 ENERGY: 2566300 6459.1026 12265.8435 4991.7198 242.8278 -113872.5087 1255.3010 3.5131 0.0000 34885.9671 -53768.2338 305.6491 -88654.2009 -53586.9297 306.6753 -12483.9001 -254.5870 455009.9021 1.9480 0.5285 SMD 2566400 -27.1161 -1.52946 -19.2873 0 0 -69.3883 PRESSURE: 2566400 -11303.7 -357.081 -130.627 -357.081 -11586.3 -110.252 -98.9608 -112.067 -13169.4 GPRESSURE: 2566400 794.798 -114.952 -32.8696 -251.953 478.389 113.998 151.079 205.27 -1011.93 PRESSAVG: 2566400 558.2 -175.444 0.900716 -175.444 631.78 9.4154 36.3748 6.16145 -1195.19 GPRESSAVG: 2566400 568.198 -166.787 -5.41875 -167.868 630.034 19.3492 39.1025 13.3882 -1197.57 ENERGY: 2566400 6361.3019 12226.7457 4978.9771 239.2147 -113887.3579 1224.9748 2.4300 0.0000 35114.7256 -53738.9880 307.6534 -88853.7136 -53565.4780 307.9116 -12019.7937 87.0855 454336.1982 -1.7353 0.2193 SMD 2566500 -27.3175 -1.79144 -19.2707 0 0 -70.6088 PRESSURE: 2566500 -11897.2 131.085 -178.746 131.085 -11864.8 142.393 -151.422 125.621 -13558.5 GPRESSURE: 2566500 15.4398 108.553 -49.1358 242.933 359.245 137.726 236.267 141.217 -1454.22 PRESSAVG: 2566500 619.524 -47.6196 14.367 -47.6196 508.75 63.7426 39.3315 58.1262 -1069.98 GPRESSAVG: 2566500 607.675 -63.3938 19.5723 -46.6341 517.243 60.9559 43.9236 44.3631 -1071.32 ENERGY: 2566500 6362.2893 12222.4181 4983.5586 245.5154 -113365.0586 990.3903 2.1396 0.0000 35001.3967 -53557.3506 306.6605 -88558.7474 -53377.0156 306.7217 -12440.1599 -359.8444 455566.4845 19.4307 17.8652 SMD 2566600 -27.1541 -1.87732 -19.4153 0 0 -60.6329 PRESSURE: 2566600 -11275 -501.577 -57.5761 -501.577 -11647.3 39.1533 -37.8433 22.5003 -13484.7 GPRESSURE: 2566600 969.961 -415.397 91.3427 -474.831 571.239 166.589 243.96 78.1128 -1353.15 PRESSAVG: 2566600 674.09 -111.749 -35.1452 -111.749 433.517 75.1688 -15.0704 61.4877 -1141.05 GPRESSAVG: 2566600 670.932 -97.0054 -30.4559 -113.081 430.039 67.7654 -17.5391 63.2758 -1134.71 ENERGY: 2566600 6417.1902 12110.3654 4975.9131 243.5088 -113582.5849 1289.2967 1.7035 0.0000 35038.9277 -53505.6796 306.9893 -88544.6073 -53318.9433 307.3251 -12135.6551 62.6824 454802.6666 -11.1485 -11.2459 SMD 2566700 -26.8982 -1.83371 -19.4436 0 0 -58.7378 PRESSURE: 2566700 -11099.7 -369.031 -131.892 -369.031 -11517.2 -131.409 -119.53 -148.338 -13401.7 GPRESSURE: 2566700 1067.12 -213.944 -25.4513 -135.1 638.5 47.7887 -126.877 71.4346 -943.85 PRESSAVG: 2566700 739.156 -106.908 -5.30512 -106.908 514.463 18.4587 9.20489 -0.000561707 -1171.85 GPRESSAVG: 2566700 746.905 -109.025 -15.0145 -104.864 511.701 21.7275 6.87234 -1.18983 -1174.55 ENERGY: 2566700 6272.3591 12209.3342 5010.4703 253.1132 -113666.2689 1218.1494 1.8153 0.0000 35316.3716 -53384.6558 309.4201 -88701.0274 -53190.3009 308.2379 -12006.2174 253.9250 454616.1182 27.2550 28.0203 SMD 2566800 -27.0048 -1.70049 -19.5045 0 0 -54.5752 PRESSURE: 2566800 -11611.7 -60.3989 46.1134 -60.3989 -12234.9 -2.55637 53.8035 -24.8333 -13947.9 GPRESSURE: 2566800 172.683 -23.4731 107.587 44.1674 161.897 96.3019 16.7998 162.44 -1503.7 PRESSAVG: 2566800 614.706 -10.3462 -86.5532 -10.3462 431.002 33.5538 -77.3597 12.9237 -1088.39 GPRESSAVG: 2566800 613.215 -23.0304 -83.2369 -2.57869 431.268 32.0103 -80.0938 22.5075 -1083.38 ENERGY: 2566800 6458.1887 12130.6561 4939.1243 246.9099 -113469.9537 1096.3130 2.5731 0.0000 35336.8816 -53259.3071 309.5998 -88596.1887 -53073.5573 308.8439 -12598.1519 -389.7077 455967.5870 -14.2262 -12.9641 SMD 2566900 -27.24 -1.5837 -19.2106 0 0 -75.0625 PRESSURE: 2566900 -11698.4 -25.5973 -208.808 -25.5973 -11863.5 -267.862 -188.704 -295.002 -13053.2 GPRESSURE: 2566900 467.757 -88.7971 -53.5731 158.296 352.932 -241.639 -99.3649 -79.433 -1102.11 PRESSAVG: 2566900 591.025 -83.4537 -58.406 -83.4537 524.628 29.5365 -54.1244 12.5463 -1004.79 GPRESSAVG: 2566900 587.501 -78.8308 -50.7676 -95.8687 524.233 24.7648 -46.9987 10.9114 -1007.24 ENERGY: 2566900 6438.4356 12181.5129 5046.3613 249.4406 -113640.3411 1329.5557 2.6414 0.0000 35225.5508 -53166.8428 308.6244 -88392.3936 -52980.5131 310.1516 -12205.0381 -93.8078 454602.9374 36.9551 34.8305 SMD 2567000 -27.3208 -1.96384 -18.8159 0 0 -102.555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2567000 -12270 -433.972 33.7259 -433.972 -12545.8 -514.166 34.0619 -532.877 -13444.8 GPRESSURE: 2567000 -105.36 -223.112 -60.3341 -209.96 -385.499 -212.935 86.5526 -323.315 -1582.92 PRESSAVG: 2567000 542.01 -89.1835 44.9261 -89.1835 356.976 78.4432 54.1978 53.6327 -975.617 GPRESSAVG: 2567000 545.39 -86.0056 33.5342 -92.4494 359.197 90.2307 52.1448 41.215 -977.685 TIMING: 2567000 CPU: 59719.5, 0.0232292/step Wall: 59719.5, 0.0232292/step, 22.1516 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2567000 6380.5017 12358.4301 4990.8247 252.2117 -113319.4926 945.3194 1.3471 0.0000 35312.9361 -53077.9218 309.3900 -88390.8578 -52885.9707 309.4338 -12753.5394 -691.2585 455935.0492 -25.5437 -24.3660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2567000 WRITING COORDINATES TO DCD FILE AT STEP 2567000 WRITING COORDINATES TO RESTART FILE AT STEP 2567000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2567000 FINISHED WRITING RESTART VELOCITIES SMD 2567100 -26.916 -1.72484 -18.7546 0 0 -106.889 PRESSURE: 2567100 -11512.9 -401.928 338.7 -401.928 -11937.8 170.331 351.179 147.256 -13108.9 GPRESSURE: 2567100 582.339 -107.618 186.111 -217.419 314.722 113.397 225.781 114.876 -1146.84 PRESSAVG: 2567100 604.781 -119.536 86.0523 -119.536 297.06 32.6161 95.3655 11.6801 -976.612 GPRESSAVG: 2567100 608.609 -117.802 92.511 -110.982 292.738 25.8865 95.2222 11.7118 -976.507 ENERGY: 2567100 6379.9293 12334.0566 5029.5885 252.4736 -113210.8043 983.3111 2.0736 0.0000 35146.1883 -53083.1833 307.9290 -88229.3716 -52890.8098 309.0749 -12186.5328 -83.2612 456194.8051 -24.9236 -25.0535 SMD 2567200 -27.1718 -1.64806 -18.7131 0 0 -109.837 PRESSURE: 2567200 -11541.3 -323.36 8.22609 -323.36 -11771.8 225.779 13.1375 199.764 -13145.5 GPRESSURE: 2567200 737.366 -32.0674 74.162 -62.8917 611.039 219.225 28.3434 212.265 -885.775 PRESSAVG: 2567200 658.758 -104.295 109.936 -104.295 375.774 3.62892 120.996 -22.8469 -1061.37 GPRESSAVG: 2567200 662.499 -105.165 106.026 -104.52 377.428 7.46658 123.793 -13.4543 -1073.71 ENERGY: 2567200 6368.8902 12188.1906 5101.1569 243.3363 -113533.6372 1275.0780 2.7959 0.0000 35230.5530 -53123.6363 308.6682 -88354.1892 -52942.9126 308.7594 -12152.8403 154.2099 455309.4038 -8.9450 -11.2597 SMD 2567300 -27.2711 -2.0025 -19.0433 0 0 -86.9701 PRESSURE: 2567300 -11177.8 -403.22 -77.7106 -403.22 -11490.8 -133.931 -66.013 -159.954 -13668 GPRESSURE: 2567300 970.104 -108.463 -142.874 -142.936 412.91 -146.897 -73.1391 -15.7305 -1081.91 PRESSAVG: 2567300 670.27 -90.8794 96.6697 -90.8794 448.194 51.1713 108.28 25.2839 -1189.14 GPRESSAVG: 2567300 668.291 -96.3657 99.4496 -94.0673 444.032 52.0141 94.7193 29.4375 -1174.48 ENERGY: 2567300 6537.8831 12300.4615 5005.9880 233.3520 -113729.2889 1402.3460 2.7681 0.0000 35142.9539 -53103.5363 307.9007 -88246.4902 -52921.2972 309.6519 -12112.2194 100.3685 455129.2151 -23.5575 -20.7194 SMD 2567400 -27.4753 -2.24629 -19.1931 0 0 -76.6313 PRESSURE: 2567400 -11563.4 187.437 99.6381 187.437 -11357.3 -64.5901 114.699 -93.727 -13301.9 GPRESSURE: 2567400 532.029 307.871 35.2958 320.911 438.445 61.6143 97.7543 -62.8689 -985.087 PRESSAVG: 2567400 741.069 -110.654 51.0582 -110.654 572.906 63.7214 65.9227 34.4974 -1249.07 GPRESSAVG: 2567400 738.429 -104.945 63.3656 -108.082 577.011 68.839 67.7672 29.9155 -1250.39 ENERGY: 2567400 6406.6442 12200.4824 5049.2734 244.3937 -113310.5535 1160.5584 3.0443 0.0000 35073.0907 -53173.0665 307.2886 -88246.1572 -52984.2150 309.0088 -12074.1657 -4.8710 455745.8635 21.6356 21.6834 SMD 2567500 -26.9856 -2.08277 -19.2445 0 0 -73.1252 PRESSURE: 2567500 -10963.9 -215.299 98.8333 -215.299 -11511.7 18.7149 122.152 -3.1191 -12998.3 GPRESSURE: 2567500 1250.97 -53.7884 -13.7608 -35.5917 894.332 98.9871 0.463715 81.1902 -713.293 PRESSAVG: 2567500 690.261 -70.5809 133.533 -70.5809 524.98 -67.3475 154.157 -94.0983 -1236.99 GPRESSAVG: 2567500 699.689 -65.5069 114.386 -77.6832 531.54 -81.3893 162.811 -86.438 -1242.08 ENERGY: 2567500 6300.8600 12170.8510 5012.1588 250.9973 -113909.7769 1555.2991 2.6368 0.0000 35532.1119 -53084.8621 311.3103 -88616.9740 -52893.8709 308.9191 -11824.6267 477.3372 454535.6062 -7.2504 -3.6167 SMD 2567600 -26.4504 -1.74788 -19.2033 0 0 -76.0553 PRESSURE: 2567600 -11230.1 367.8 600.019 367.8 -11707.8 62.4985 608.218 38.9606 -12917.1 GPRESSURE: 2567600 711.074 109.185 482.763 257.895 802.429 336.743 188.463 145.323 -836.391 PRESSAVG: 2567600 646.275 -7.5808 123.637 -7.5808 556.322 24.4597 141.411 1.0265 -1228.74 GPRESSAVG: 2567600 642.506 -8.12188 130.873 -7.37853 553.504 36.5247 137.166 -14.7394 -1218.96 ENERGY: 2567600 6477.9677 12141.1255 4999.2757 246.1112 -113575.2828 1350.7945 1.9317 0.0000 35228.7117 -53129.3649 308.6521 -88358.0766 -52939.1588 309.4752 -11951.6806 225.7044 455776.1876 -8.7154 -7.6505 SMD 2567700 -26.4814 -1.43702 -19.1466 0 0 -80.0679 PRESSURE: 2567700 -11840 -14.7898 -129.65 -14.7898 -12018.1 247.351 -118.325 224.093 -13121.1 GPRESSURE: 2567700 287.65 -133.208 -160.524 -109.948 235.384 407.704 9.57595 385.177 -1178.2 PRESSAVG: 2567700 724.208 28.5978 81.6442 28.5978 435.934 37.0001 90.6195 14.1688 -1134.56 GPRESSAVG: 2567700 717.695 29.7657 83.4989 37.671 435.834 31.3534 92.7787 18.6753 -1137.07 ENERGY: 2567700 6342.9015 12199.8160 5060.1639 255.7711 -113112.6828 1016.8191 2.1194 0.0000 35090.4178 -53144.6740 307.4404 -88235.0918 -52958.9642 309.5906 -12326.3691 -218.3875 457205.7007 8.5285 5.4866 SMD 2567800 -26.3686 -1.52614 -19.7921 0 0 -35.2904 PRESSURE: 2567800 -11527.3 -83.1877 160.333 -83.1877 -12083.8 38.3967 165.255 17.3797 -13303.8 GPRESSURE: 2567800 628.56 -117.818 21.5192 -10.0895 267.438 104.414 238.994 174.256 -1429.32 PRESSAVG: 2567800 692.94 11.6057 107.444 11.6057 468.941 118.933 113.799 94.867 -1155.37 GPRESSAVG: 2567800 697.698 -10.7584 100.393 4.16624 463.661 123.776 112.985 92.5029 -1158.52 ENERGY: 2567800 6364.4496 12226.3673 5074.1898 238.8998 -113509.9026 1280.0436 2.9770 0.0000 35230.4998 -53092.4758 308.6677 -88322.9756 -52913.5287 308.8496 -12304.9722 -177.7726 457073.7315 2.1706 0.9477 SMD 2567900 -26.5873 -1.60918 -20.4965 0 -0 13.5858 PRESSURE: 2567900 -11946 187.062 456.784 187.062 -12420.2 238.399 470.17 212.152 -13561.2 GPRESSURE: 2567900 388.257 301.715 291.681 180.859 30.7657 92.5334 280.897 201.872 -1518.66 PRESSAVG: 2567900 758.749 19.6424 106.453 19.6424 448.068 72.3041 115.839 46.398 -1136.62 GPRESSAVG: 2567900 750.819 28.6977 113.058 15.024 443.591 75.8728 111.277 40.2853 -1135.83 ENERGY: 2567900 6355.1191 12285.5339 5009.3818 245.0344 -113565.0652 1302.5907 3.6611 0.0000 35264.5926 -53099.1516 308.9664 -88363.7442 -52907.0879 309.6236 -12642.4383 -366.5454 456783.2162 23.3981 19.5263 SMD 2568000 -26.6483 -2.08423 -20.7356 0 -0 30.1263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2568000 -11259.8 3.47861 308.265 3.47861 -11562.9 -57.8967 317.76 -81.6552 -13366.3 GPRESSURE: 2568000 1090.93 -1.20561 330.047 132.886 821.463 3.98638 344.922 -84.062 -806.396 PRESSAVG: 2568000 602.103 71.3609 233.181 71.3609 409.005 83.8551 244.122 58.9375 -1101.68 GPRESSAVG: 2568000 603.182 76.1201 239.25 79.5407 411.627 82.4505 251.51 63.5946 -1098.49 TIMING: 2568000 CPU: 59742.7, 0.023258/step Wall: 59742.7, 0.023258/step, 22.1726 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2568000 6429.3640 12137.9014 5010.4886 259.1457 -113719.5944 1442.0605 3.2663 0.0000 35310.6543 -53126.7138 309.3700 -88437.3681 -52941.9249 309.3053 -12063.0226 368.6663 456083.1666 -30.1909 -27.8954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2568000 WRITING COORDINATES TO DCD FILE AT STEP 2568000 WRITING COORDINATES TO RESTART FILE AT STEP 2568000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2568000 FINISHED WRITING RESTART VELOCITIES SMD 2568100 -27.068 -2.25561 -20.6951 0 -0 27.2424 PRESSURE: 2568100 -11202.1 -166.261 -68.3564 -166.261 -11597.5 -177.277 -64.8716 -194.869 -12932.5 GPRESSURE: 2568100 873.462 -5.31719 142.601 105.485 708.386 -61.3909 34.3378 -24.9674 -953.527 PRESSAVG: 2568100 583.023 22.5327 148.769 22.5327 517.944 59.7634 157.31 39.0697 -1124.01 GPRESSAVG: 2568100 579.854 16.6396 141.863 15.8222 518.737 58.4011 157.664 37.0903 -1119.71 ENERGY: 2568100 6368.6410 12262.2870 4975.4352 240.2122 -113566.9631 1291.8049 2.3918 0.0000 35397.8192 -53028.3719 310.1337 -88426.1911 -52840.7640 310.0017 -11910.6783 209.4403 455618.8045 -7.6820 -7.0379 SMD 2568200 -27.441 -2.24734 -20.7012 0 -0 27.598 PRESSURE: 2568200 -10893.3 -129.728 393.919 -129.728 -12267.6 340.949 410.757 324.499 -12259.1 GPRESSURE: 2568200 856.598 -57.4353 236.916 -202.129 345.973 227.067 357.446 191.24 -515.076 PRESSAVG: 2568200 687.749 12.7212 118.122 12.7212 418.792 178.099 135.253 159.134 -1193.92 GPRESSAVG: 2568200 689.56 19.06 112.378 15.9467 423.429 175.075 141.662 164.931 -1211.46 ENERGY: 2568200 6317.3520 12356.7844 4941.6278 248.0751 -113452.6557 1407.2866 2.5797 0.0000 35163.8850 -53015.0651 308.0841 -88178.9501 -52828.8444 309.8932 -11806.6934 229.1652 455571.7309 -29.1261 -32.8248 LDB: ============= START OF LOAD BALANCING ============== 59791.8 LDB: ============== END OF LOAD BALANCING =============== 59791.8 SMD 2568300 -27.4667 -2.31777 -20.8661 0 -0 38.9815 PRESSURE: 2568300 -11280.3 -274.731 -189.734 -274.731 -11974.4 557.286 -165.752 545.148 -13540.3 GPRESSURE: 2568300 587.037 67.3724 -122.169 -185.628 261.057 434.569 -201.192 236.397 -1344.31 PRESSAVG: 2568300 773.561 -53.0191 52.9842 -53.0191 418.976 97.7494 76.6841 82.634 -1221.46 GPRESSAVG: 2568300 780.025 -52.6389 62.4138 -55.3039 422.711 102.6 64.3973 71.08 -1203.99 ENERGY: 2568300 6460.9373 12147.6501 4980.5161 257.0045 -113444.4407 1191.7460 2.6913 0.0000 35333.8064 -53070.0889 309.5728 -88403.8953 -52889.1492 309.7482 -12264.9971 -165.4041 455958.9739 -9.6394 -0.4169 LDB: ============= START OF LOAD BALANCING ============== 59794.1 LDB: TIME 59794.1 LOAD: AVG 1.53819 MAX 1.58697 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2549 LDB: TIME 59794.1 LOAD: AVG 1.53819 MAX 1.58697 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2549 LDB: ============== END OF LOAD BALANCING =============== 59794.1 SMD 2568400 -27.4436 -2.68592 -20.2123 0 0 -6.51215 PRESSURE: 2568400 -11224.5 65.6958 28.5925 65.6958 -11145.4 -58.369 40.8781 -57.9151 -13429.3 GPRESSURE: 2568400 911.574 -59.197 205.481 -180.686 863.989 -68.6415 97.7096 283.761 -1249.91 PRESSAVG: 2568400 820.178 -17.6511 165.583 -17.6511 407.591 92.1143 182.341 89.589 -1217.44 GPRESSAVG: 2568400 820.436 -18.9998 149.683 -21.2928 403.837 88.907 187.629 88.8804 -1216.73 ENERGY: 2568400 6457.1133 12286.6885 5011.2551 248.2106 -113469.6575 1238.8313 2.2700 0.0000 35232.9357 -52992.3531 308.6891 -88225.2888 -52811.6365 309.9601 -11933.0731 175.2184 455540.5038 3.4416 2.5149 SMD 2568500 -27.3245 -2.53626 -20.3079 0 -0 0.0619483 PRESSURE: 2568500 -11655.6 -348.127 143.469 -348.127 -11677.6 -144.434 149.79 -143.292 -13465.7 GPRESSURE: 2568500 776.288 -48.6674 347.498 -277.925 299.684 175.576 222.703 28.2083 -1305.76 PRESSAVG: 2568500 715.034 -39.5997 11.1496 -39.5997 480.585 26.262 19.454 24.825 -1202.53 GPRESSAVG: 2568500 710.592 -38.2348 11.8077 -34.5499 474.301 27.107 15.4394 41.3085 -1213 ENERGY: 2568500 6430.5611 12348.3586 5060.5700 240.1570 -113382.4277 1043.2918 1.7793 0.0000 35225.9302 -53031.7795 308.6277 -88257.7098 -52846.1039 309.8631 -12266.3454 -76.5958 454977.2665 -2.3026 -9.3696 SMD 2568600 -27.4551 -2.57049 -20.352 0 -0 3.057 PRESSURE: 2568600 -10548.8 -343.676 88.0173 -343.676 -11214.8 -151.186 82.6633 -149.894 -13273.5 GPRESSURE: 2568600 1556.2 -275.288 145.982 23.35 1248.81 30.9997 107.03 -10.4063 -935.611 PRESSAVG: 2568600 653.035 -88.3146 43.725 -88.3146 613.113 147.761 41.6589 151.638 -1213.33 GPRESSAVG: 2568600 656.499 -92.5809 48.4605 -75.3299 619.479 150.215 46.0695 146.974 -1208.39 ENERGY: 2568600 6362.3706 12299.3067 5083.4728 264.2728 -113613.9761 1403.4231 1.0345 0.0000 35202.9362 -52997.1595 308.4262 -88200.0956 -52809.6006 309.4942 -11679.0361 623.1332 454791.1273 17.6074 22.5281 SMD 2568700 -27.872 -2.57363 -20.1951 0 0 -7.9135 PRESSURE: 2568700 -10809.2 174.497 -311.472 174.497 -11809.3 -123.924 -294.142 -120.98 -13624.3 GPRESSURE: 2568700 783.295 75.2728 -309.295 -30.7321 677.08 -87.5293 -178.43 -50.2331 -1270.47 PRESSAVG: 2568700 874.989 16.6387 -76.6623 16.6387 510.933 24.2388 -41.7512 15.9415 -1411.03 GPRESSAVG: 2568700 866.82 14.5182 -62.1535 11.4861 503.533 14.7723 -46.5704 12.1812 -1405.86 ENERGY: 2568700 6304.3992 12180.7336 5111.7043 261.3055 -113534.0318 1273.1337 0.8751 0.0000 35240.0238 -53161.8565 308.7512 -88401.8803 -52968.9963 308.8511 -12080.9510 63.3019 454886.1490 -8.3702 -11.8350 SMD 2568800 -27.4498 -2.78551 -20.2078 0 0 -7.10118 PRESSURE: 2568800 -11175.2 -43.673 -96.5123 -43.673 -11890.4 -137.543 -71.5408 -131.334 -13723.1 GPRESSURE: 2568800 1028.22 9.47199 -81.5881 -133.791 437.419 -79.7728 -102.735 29.0739 -1243.66 PRESSAVG: 2568800 867.103 -19.6319 -69.2201 -19.6319 430.775 -12.9512 -51.6331 -10.1762 -1254.71 GPRESSAVG: 2568800 869.452 -16.781 -72.4884 -30.045 440.788 -9.66887 -45.7278 -11.6602 -1264.96 ENERGY: 2568800 6322.5509 12201.5292 5035.5815 254.1287 -113644.9130 1359.2908 1.9474 0.0000 35339.6116 -53130.2729 309.6237 -88469.8846 -52937.9826 308.9149 -12262.9277 73.9938 454349.3137 14.3882 15.0919 SMD 2568900 -27.726 -2.71256 -19.9458 0 0 -25.3761 PRESSURE: 2568900 -11165.5 180.488 213.398 180.488 -11646.6 236.726 247.083 246.665 -13509 GPRESSURE: 2568900 592.541 -8.31079 214.032 -120.907 384.667 195.106 225.646 354.949 -1316.66 PRESSAVG: 2568900 813.697 -96.2756 59.6198 -96.2756 503 20.6436 89.7393 26.7367 -1313.38 GPRESSAVG: 2568900 828.029 -97.766 53.1408 -94.9782 502.171 16.0143 85.3221 38.379 -1312.57 ENERGY: 2568900 6386.5286 12277.2962 5070.1852 267.0607 -113391.7407 1025.8256 2.4120 0.0000 35275.4381 -53086.9942 309.0614 -88362.4323 -52897.7734 308.9508 -12107.0493 -113.1490 453916.4101 1.1063 5.8756 SMD 2569000 -27.8106 -2.43433 -19.7335 0 0 -40.1909 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2569000 -11081.8 651.303 421.755 651.303 -10992.6 135.154 461.922 131.185 -13495.9 GPRESSURE: 2569000 972.034 182.548 212.605 206.273 928.406 193.444 312.762 176.658 -1294.81 PRESSAVG: 2569000 720.645 23.2574 21.6177 23.2574 514.535 40.9213 71.814 40.6157 -1220.37 GPRESSAVG: 2569000 720.914 23.9461 21.1548 20.9938 505.106 45.5685 75.4687 34.2214 -1219.2 TIMING: 2569000 CPU: 59765.9, 0.0232188/step Wall: 59765.9, 0.0232188/step, 22.1288 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2569000 6349.4981 12355.8637 5040.2664 242.7681 -113356.0595 1112.6451 1.9124 0.0000 35164.1047 -53089.0010 308.0860 -88253.1057 -52903.4166 309.1870 -11856.7592 201.8750 455214.1027 4.9368 2.2717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2569000 WRITING COORDINATES TO DCD FILE AT STEP 2569000 WRITING COORDINATES TO RESTART FILE AT STEP 2569000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2569000 FINISHED WRITING RESTART VELOCITIES SMD 2569100 -27.5425 -2.50266 -19.7009 0 0 -42.5301 PRESSURE: 2569100 -11354.3 -278.17 -94.9622 -278.17 -12280.9 110.422 -68.0192 111.412 -13536.1 GPRESSURE: 2569100 852.664 -138.016 0.425882 -182.233 17.5807 287.115 7.18769 252.344 -1292.23 PRESSAVG: 2569100 724.532 -12.1821 174.26 -12.1821 448.069 43.4336 206.715 43.3315 -1206.17 GPRESSAVG: 2569100 716.854 -8.07883 175.647 -13.4709 461.384 52.4758 202.202 37.6069 -1202.01 ENERGY: 2569100 6392.4352 12201.0081 5073.3367 248.4991 -113344.6796 1074.8327 0.8919 0.0000 35173.1933 -53180.4829 308.1656 -88353.6762 -52991.2225 307.9486 -12390.4448 -140.6631 456374.2657 -11.1913 -7.9247 SMD 2569200 -27.8378 -2.62065 -19.666 0 0 -45.0199 PRESSURE: 2569200 -11442.6 -77.8542 -355.407 -77.8542 -11417.3 247.808 -330.047 254.215 -13536.9 GPRESSURE: 2569200 1121.59 -99.7787 -201.707 123.292 627.403 272.656 -300.342 157.398 -1396.72 PRESSAVG: 2569200 713.366 -77.1707 5.12379 -77.1707 578.68 14.4192 29.7879 17.3711 -1300.72 GPRESSAVG: 2569200 716.017 -71.3609 3.56164 -75.3961 568.502 9.93251 28.4275 20.652 -1298.05 ENERGY: 2569200 6396.0130 12335.2118 4996.6277 247.1317 -113724.4342 1304.9255 0.9925 0.0000 35298.8941 -53144.6378 309.2670 -88443.5319 -52959.1565 308.4616 -12132.2550 117.4222 455172.1457 -2.8927 -4.5109 SMD 2569300 -27.6617 -2.60867 -19.4871 0 0 -57.5221 PRESSURE: 2569300 -11591.8 -224.391 110.834 -224.391 -11714.8 352.362 128.003 363.1 -13519.6 GPRESSURE: 2569300 747.089 -190.285 126.591 -142.796 430.368 225.999 158.572 135.372 -1320.26 PRESSAVG: 2569300 722.97 -69.2493 52.8089 -69.2493 566.3 83.3823 80.5603 89.7199 -1315.75 GPRESSAVG: 2569300 715.423 -75.5403 50.4932 -67.8982 569.143 74.8344 82.5966 84.9124 -1323.33 ENERGY: 2569300 6431.7729 12285.5294 5038.1707 255.1037 -113376.6648 1143.1769 1.0668 0.0000 35003.4800 -53218.3644 306.6787 -88221.8444 -53035.0717 308.7858 -12275.3952 -47.6007 456116.8141 -8.8263 -12.9204 SMD 2569400 -27.2025 -1.88632 -19.3507 0 0 -67.0707 PRESSURE: 2569400 -11782.8 130.381 148.392 130.381 -11818.2 542.848 159.452 548.47 -13718.8 GPRESSURE: 2569400 421.813 163.999 93.4208 89.8687 371.293 282.034 179.146 337.532 -1329.87 PRESSAVG: 2569400 682.765 -39.3378 -46.1578 -39.3378 564.079 132.032 -33.2533 143.743 -1244.5 GPRESSAVG: 2569400 680.274 -33.0287 -36.6499 -48.6283 563.185 135.284 -37.8898 149.513 -1239.25 ENERGY: 2569400 6470.8691 12277.9671 4996.6393 242.6245 -113393.4152 1152.4642 1.1925 0.0000 35004.3801 -53247.2785 306.6866 -88251.6586 -53064.6697 307.9708 -12439.9493 -178.9211 455920.0074 0.7823 1.4042 SMD 2569500 -27.2079 -1.40731 -19.4866 0 0 -57.6938 PRESSURE: 2569500 -11761.6 199.873 -120.856 199.873 -11836 442.194 -105.324 437.617 -13104.6 GPRESSURE: 2569500 721.608 135.177 -67.292 170.931 624.535 206.247 -128.512 332.905 -927.021 PRESSAVG: 2569500 665.536 48.0753 -0.998929 48.0753 546.328 29.1453 12.0532 32.8713 -1287.69 GPRESSAVG: 2569500 668.404 43.6126 -8.56299 56.8269 544.184 35.7732 14.8133 43.9933 -1284.46 ENERGY: 2569500 6441.8454 12197.2301 5028.9362 249.4719 -113662.3844 1249.8875 1.5465 0.0000 35212.3622 -53281.1046 308.5088 -88493.4668 -53094.8159 308.2159 -12234.0564 139.7072 456170.9720 -25.2768 -23.9571 SMD 2569600 -26.9217 -1.30851 -19.7485 0 0 -39.567 PRESSURE: 2569600 -11727.7 52.0308 -307.578 52.0308 -12033.5 301.429 -297.591 304.819 -13261.3 GPRESSURE: 2569600 528.002 -13.0697 -256.614 -46.5023 377.16 50.4025 -309.662 -1.06819 -1049.73 PRESSAVG: 2569600 731.872 -37.2985 -11.0856 -37.2985 472.164 72.72 11.1725 69.2047 -1225.27 GPRESSAVG: 2569600 737.717 -32.4977 -8.62963 -29.7176 468.873 60.9212 9.10134 62.3072 -1234.32 ENERGY: 2569600 6374.7388 12250.3433 5016.2792 236.6087 -113559.0135 1376.7946 1.3029 0.0000 35027.2729 -53275.6731 306.8872 -88302.9460 -53086.6730 308.3035 -12340.8172 -48.1880 456310.2713 -7.0771 -9.2446 SMD 2569700 -27.2411 -1.92719 -20.3198 0 -0 0.05613 PRESSURE: 2569700 -11044.7 152.839 -80.0817 152.839 -11354.2 555.164 -69.6125 554.832 -13316 GPRESSURE: 2569700 1045.09 173.168 -142.682 139.712 779.994 401.392 -118.27 334.234 -1116.55 PRESSAVG: 2569700 811.726 19.3224 -20.5263 19.3224 462.655 182.036 -10.0385 182.419 -1287.02 GPRESSAVG: 2569700 806.688 19.6751 -20.4073 12.9604 467.095 199.71 -5.29026 175.187 -1288.33 ENERGY: 2569700 6298.6233 12299.6736 4967.7545 255.5732 -113530.2206 1206.6056 1.5957 0.0000 35263.8692 -53236.5255 308.9601 -88500.3947 -53047.5712 308.8476 -11904.9741 236.1778 455302.5867 -4.2118 -4.8503 SMD 2569800 -27.5422 -1.93971 -20.9496 0 -0 43.7422 PRESSURE: 2569800 -10977.4 -75.4008 -63.5704 -75.4008 -11135.8 565.054 -52.8237 562.421 -13109.4 GPRESSURE: 2569800 987.336 -149.144 -86.3891 -25.1481 891.326 488.168 2.52248 483.475 -1006.95 PRESSAVG: 2569800 733.87 -47.7837 5.62538 -47.7837 474.983 150.837 10.8951 152.627 -1250.9 GPRESSAVG: 2569800 738.426 -60.529 5.27144 -43.6844 478.731 146.661 8.90985 159.321 -1248.95 ENERGY: 2569800 6419.2026 12203.6046 5033.7230 261.1969 -113753.7389 1226.4526 0.9650 0.0000 35395.2609 -53213.3334 310.1113 -88608.5943 -53024.1866 309.1600 -11740.8652 290.5720 454541.3401 -14.0164 -10.5980 SMD 2569900 -27.4689 -2.21114 -20.9244 0 -0 41.927 PRESSURE: 2569900 -11672.4 61.3072 284.231 61.3072 -11591.2 -99.4923 271.819 -79.7197 -14236.4 GPRESSURE: 2569900 632.047 221.723 169.87 92.0769 660.141 -110.862 222.493 -34.9311 -1841.17 PRESSAVG: 2569900 756.544 -1.76307 -45.6125 -1.76307 640.269 116.004 -50.4234 129.196 -1376.57 GPRESSAVG: 2569900 749.295 3.76688 -46.0804 -8.90186 647.03 120.156 -52.5526 130.996 -1368.57 ENERGY: 2569900 6417.6808 12371.1119 5053.0064 253.0498 -113797.0932 1130.9522 2.9405 0.0000 35345.9816 -53222.3698 309.6795 -88568.3514 -53034.1981 309.8532 -12499.9992 -182.9926 453688.5038 6.7468 9.2526 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2570000 -27.1606 -2.33774 -20.4361 0 -0 7.93022 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2570000 -11698.4 -178.533 11.9596 -178.533 -11483.2 167.98 -1.56035 184.51 -13006.8 GPRESSURE: 2570000 896.443 -159.691 -82.3356 -131.511 765.743 123.703 43.3865 155.782 -566.766 PRESSAVG: 2570000 639.507 -40.5502 152.765 -40.5502 547.657 43.3228 139.162 63.0259 -1132.01 GPRESSAVG: 2570000 653.327 -33.1814 160.86 -31.7155 546.866 30.6151 133.738 64.8083 -1136.23 TIMING: 2570000 CPU: 59789.1, 0.0232006/step Wall: 59789.1, 0.0232006/step, 22.105 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570000 6305.3610 12350.2440 5074.7693 253.3943 -113848.7203 1497.6673 2.3851 0.0000 35127.1234 -53237.7759 307.7620 -88364.8993 -53052.2701 309.5086 -12062.7825 365.1398 453293.9785 18.3844 21.3226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2570000 WRITING COORDINATES TO DCD FILE AT STEP 2570000 WRITING COORDINATES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART VELOCITIES SMD 2570100 -27.0074 -2.39553 -19.9173 0 0 -28.1898 PRESSURE: 2570100 -11911.9 -46.3889 23.7167 -46.3889 -11167.4 -113.093 21.2738 -95.8924 -13072.5 GPRESSURE: 2570100 542.111 -16.884 9.17514 -45.8722 824.012 -19.814 39.5572 -50.2547 -900.996 PRESSAVG: 2570100 681.109 -52.7621 -23.2688 -52.7621 467.744 65.1803 -30.2757 83.041 -1176.13 GPRESSAVG: 2570100 666.813 -52.6214 -37.039 -56.8692 470.254 70.9061 -16.5633 81.6486 -1182.23 ENERGY: 2570100 6373.0493 12264.9223 4975.9532 262.6801 -113485.6092 1174.0072 1.7369 0.0000 35150.3140 -53282.9461 307.9652 -88433.2601 -53093.4082 308.9670 -12050.6026 155.0424 455023.3698 -9.0935 -15.0531 SMD 2570200 -27.2864 -2.50225 -19.8031 0 0 -36.1884 PRESSURE: 2570200 -11731.9 35.6566 176.176 35.6566 -12207.2 130.715 184.321 145.758 -13543 GPRESSURE: 2570200 869.85 92.1592 288.486 79.3942 451.936 -59.215 256.276 133.737 -1067.39 PRESSAVG: 2570200 638.188 -19.4841 52.3602 -19.4841 431.625 122.708 56.5908 138.556 -1154.85 GPRESSAVG: 2570200 636.959 -23.7241 58.2573 -16.3402 431.8 124.887 54.8645 130.649 -1148.93 ENERGY: 2570200 6375.9977 12163.9248 5027.2092 227.8492 -113879.6550 1448.5616 2.3946 0.0000 35448.6735 -53185.0443 310.5792 -88633.7178 -52998.1839 309.0862 -12494.0105 84.7981 454844.3743 -28.3460 -26.7239 SMD 2570300 -27.3293 -2.6849 -20.1279 0 0 -13.6916 PRESSURE: 2570300 -11492.5 -181.695 -178.175 -181.695 -11669.1 321.67 -177.715 337.082 -13299.4 GPRESSURE: 2570300 809.505 26.572 -190.301 67.3619 812.785 219.159 144.473 199.577 -1204.58 PRESSAVG: 2570300 695.361 -48.2663 41.0554 -48.2663 536.739 175.055 46.5277 190.236 -1167.17 GPRESSAVG: 2570300 698.023 -44.5531 36.8525 -48.7231 527.515 175.874 36.5023 199.232 -1168.6 ENERGY: 2570300 6349.0863 12344.6073 5027.7449 258.2379 -113826.5439 1399.1974 1.2046 0.0000 35194.8056 -53251.6598 308.3550 -88446.4654 -53064.3617 308.9718 -12153.6646 139.2350 454052.4991 21.6431 18.9780 SMD 2570400 -27.566 -2.76336 -20.4562 0 -0 9.04535 PRESSURE: 2570400 -11692.4 147.542 23.8969 147.542 -11912.2 49.013 14.6972 64.6773 -13991.3 GPRESSURE: 2570400 389.529 63.7129 -19.5265 146.637 354.4 133.897 205.407 4.22145 -1746.51 PRESSAVG: 2570400 726.505 0.0531659 133.059 0.0531659 608.426 74.1392 127.386 89.8804 -1301.94 GPRESSAVG: 2570400 716.581 -8.00741 134.908 -4.7545 603.567 83.1127 123.039 85.7065 -1295.73 ENERGY: 2570400 6387.1006 12276.8947 5059.7882 247.6607 -113500.0862 1037.7961 1.4024 0.0000 35219.8571 -53269.5863 308.5745 -88489.4435 -53081.8997 309.1127 -12531.9668 -334.1922 454095.8336 10.9958 8.1383 SMD 2570500 -27.3934 -2.68479 -20.4072 0 -0 5.57526 PRESSURE: 2570500 -11358.3 42.1338 46.9574 42.1338 -11780.1 -243.822 34.8056 -234.365 -13153.5 GPRESSURE: 2570500 766.8 -99.1548 14.3933 -13.2177 567.067 -270.839 -15.3789 -167.768 -863.435 PRESSAVG: 2570500 729.663 -19.0393 41.3995 -19.0393 541.408 138.885 30.2367 149.686 -1259.42 GPRESSAVG: 2570500 741.377 -22.5692 52.6999 -15.9975 548.185 129.541 34.932 155.704 -1250.84 ENERGY: 2570500 6394.1619 12234.5152 5070.9753 247.4774 -113702.2914 1206.9384 1.2181 0.0000 35337.3113 -53209.6937 309.6035 -88547.0050 -53029.1044 309.2327 -12097.2904 156.8108 454202.1253 3.8833 12.9055 SMD 2570600 -27.5709 -2.52519 -20.2216 0 0 -7.39176 PRESSURE: 2570600 -11987.3 203.012 132.007 203.012 -11455.3 186.489 138.409 194.754 -13469.7 GPRESSURE: 2570600 441.55 160.854 -11.5588 -67.0549 703.767 202.392 -57.3363 182.129 -1142.8 PRESSAVG: 2570600 601.214 31.5981 49.6944 31.5981 568.099 96.756 44.621 105.861 -1117.56 GPRESSAVG: 2570600 601.391 28.1366 35.1228 33.8125 574.936 104.125 48.3668 106.848 -1125.93 ENERGY: 2570600 6401.5683 12151.7313 5048.4688 262.1113 -113513.9515 1194.6923 1.0554 0.0000 35270.7455 -53183.5786 309.0203 -88454.3241 -52993.9711 309.1275 -12304.0983 0.8401 454719.0514 17.2504 16.8004 SMD 2570700 -27.8251 -2.58653 -20.1339 0 0 -13.5572 PRESSURE: 2570700 -12192.3 343.258 100.582 343.258 -11991.7 203.283 107.413 202.389 -13324 GPRESSURE: 2570700 389.11 286.772 -190.858 348.007 432.277 316.325 -24.0819 10.5858 -1093.73 PRESSAVG: 2570700 599.737 8.59211 51.7541 8.59211 573.619 104.991 57.689 109.048 -1116.45 GPRESSAVG: 2570700 602.401 21.1533 60.4941 -1.19979 564.544 98.7702 60.48 106.444 -1124.31 ENERGY: 2570700 6471.6010 12219.5570 5052.4715 253.6357 -113559.4341 1273.3658 1.2902 0.0000 35145.2407 -53142.2722 307.9207 -88287.5129 -52961.3346 309.2436 -12502.6747 -90.7812 454244.5320 18.9676 14.2114 SMD 2570800 -27.8803 -2.72918 -19.9775 0 0 -24.4897 PRESSURE: 2570800 -11925.2 -30.5914 138.465 -30.5914 -11456.3 -325.989 135.058 -323.215 -13691.1 GPRESSURE: 2570800 405.74 -72.7805 180.002 -26.3291 855.392 -119.746 94.1512 -120.671 -1531.45 PRESSAVG: 2570800 594.47 -93.9795 158.414 -93.9795 615.071 50.936 163.645 49.2294 -1146.41 GPRESSAVG: 2570800 601.536 -95.0291 161.308 -95.0375 617.232 55.0746 155.989 39.5132 -1148 ENERGY: 2570800 6352.9408 12380.4019 5086.2621 245.3306 -113380.6113 1043.6465 1.4303 0.0000 35127.6823 -53142.9169 307.7669 -88270.5992 -52964.5699 309.0196 -12357.5350 -90.1068 455271.7827 21.0421 23.5898 SMD 2570900 -27.4412 -2.60424 -19.6529 0 0 -47.1105 PRESSURE: 2570900 -11276.6 30.3012 161.601 30.3012 -12115 170.369 150.82 174.248 -13285.7 GPRESSURE: 2570900 773.438 20.7797 199.462 -157.39 349.943 128.211 18.0022 310.756 -1043.79 PRESSAVG: 2570900 593.159 -71.6768 84.6299 -71.6768 513.637 104.167 84.1575 105.441 -1101.14 GPRESSAVG: 2570900 581.041 -69.3913 78.3395 -61.59 515.988 99.1745 91.7826 116.757 -1096.47 ENERGY: 2570900 6442.3595 12423.7070 5071.2455 232.3739 -113649.0126 1138.0199 1.3014 0.0000 35172.9427 -53167.0627 308.1634 -88340.0054 -52982.0813 309.3167 -12225.7593 26.5288 454127.0874 1.8841 0.1868 SMD 2571000 -27.3719 -2.22247 -19.4459 0 0 -61.5679 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2571000 -11897.1 -219.857 151.974 -219.857 -12035.7 104.905 153.135 107.335 -13702.1 GPRESSURE: 2571000 621.498 -334.992 230.523 -189.357 401.661 151.763 197.812 -67.6497 -1277.8 PRESSAVG: 2571000 580.26 -47.4743 106.247 -47.4743 645.708 17.2569 98.3496 21.141 -1177.14 GPRESSAVG: 2571000 581.975 -53.2522 111.511 -46.6171 646.264 13.4438 92.8043 14.5432 -1183.19 TIMING: 2571000 CPU: 59812.3, 0.0231568/step Wall: 59812.3, 0.0231568/step, 22.0568 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2571000 6440.2129 12233.1436 5038.4539 233.8536 -113421.8412 1130.3705 1.3881 0.0000 35101.3313 -53243.0873 307.5360 -88344.4186 -53059.8664 309.0804 -12544.9487 -84.8791 454100.0055 16.2757 15.0175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2571000 WRITING COORDINATES TO DCD FILE AT STEP 2571000 WRITING COORDINATES TO RESTART FILE AT STEP 2571000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2571000 FINISHED WRITING RESTART VELOCITIES SMD 2571100 -27.4024 -1.88987 -19.2583 0 0 -74.6696 PRESSURE: 2571100 -11689.8 307.095 -207.058 307.095 -11446.1 5.08774 -219.215 0.636253 -14253.4 GPRESSURE: 2571100 280.186 213.623 -155.761 334.88 507.189 -95.336 154.385 -45.0575 -1823.34 PRESSAVG: 2571100 630.795 5.50084 29.5555 5.50084 632.912 0.116471 30.1132 -7.79366 -1200.35 GPRESSAVG: 2571100 628.658 4.05401 26.5553 3.10024 623.053 5.64707 46.4989 0.692684 -1197 ENERGY: 2571100 6387.1806 12320.8302 4985.6428 252.2120 -113391.1896 951.4600 2.1281 0.0000 35249.4037 -53242.3322 308.8334 -88491.7358 -53049.1235 309.0198 -12463.1122 -345.3232 455071.8396 21.1175 18.2371 SMD 2571200 -27.1824 -2.01586 -19.1359 0 0 -83.2443 PRESSURE: 2571200 -11804.7 -131.595 13.5765 -131.595 -11588 348.663 7.18974 338.815 -12880.6 GPRESSURE: 2571200 498.211 98.8245 208.695 -72.4354 463.175 320.272 -39.1697 83.0949 -941.315 PRESSAVG: 2571200 561.479 -45.809 75.5843 -45.809 545.765 -87.9283 62.3956 -95.9256 -1209.68 GPRESSAVG: 2571200 560.998 -39.8852 82.2324 -50.7206 550.243 -89.8921 47.4505 -108.825 -1208.35 ENERGY: 2571200 6530.9089 12332.9714 4932.9895 228.3223 -113349.1252 931.4948 2.2010 0.0000 35140.1268 -53250.1105 307.8759 -88390.2373 -53070.1579 308.9855 -12091.0821 6.6906 453979.8920 -34.1436 -32.3693 SMD 2571300 -27.3365 -2.06512 -19.3606 0 0 -67.6995 PRESSURE: 2571300 -11227.9 -315.367 131.017 -315.367 -11687.3 -104.695 125.521 -105.574 -12921.8 GPRESSURE: 2571300 877.587 -94.0789 75.9083 -74.9513 655.427 -201.644 142.781 -25.3666 -721.971 PRESSAVG: 2571300 666.921 -15.9076 93.7427 -15.9076 527.276 -43.7063 88.6986 -47.4391 -1158.57 GPRESSAVG: 2571300 674.771 -23.8314 96.7911 -1.81414 530.378 -50.4463 85.3059 -43.1088 -1161.84 ENERGY: 2571300 6404.4292 12314.0008 5043.1088 264.6157 -113408.9136 1055.6724 3.5765 0.0000 35059.2517 -53264.2585 307.1674 -88323.5103 -53078.7857 308.5571 -11945.6780 270.3475 453775.7470 11.8761 14.4351 SMD 2571400 -27.5349 -1.96663 -19.3466 0 0 -68.7418 PRESSURE: 2571400 -11620 -269.166 111.712 -269.166 -11572.7 285.514 107.001 276.677 -14021.3 GPRESSURE: 2571400 612.129 -67.9069 167.351 -184.237 735.276 231.407 333.645 373.175 -1539.39 PRESSAVG: 2571400 629.987 -14.9121 13.321 -14.9121 526.933 7.62624 12.4681 4.13886 -1140.54 GPRESSAVG: 2571400 626.738 -9.52408 4.72056 -31.1538 519.34 13.651 17.5252 4.00197 -1135.28 ENERGY: 2571400 6340.9648 12261.2888 5022.3587 238.8259 -113376.3601 980.8583 1.7104 0.0000 35193.7388 -53336.6144 308.3457 -88530.3532 -53143.7501 309.1291 -12404.6770 -63.9937 454113.9958 5.4585 3.5996 SMD 2571500 -27.5799 -1.91276 -19.674 0 0 -46.0618 PRESSURE: 2571500 -11569.9 -40.2077 290.303 -40.2077 -11729.5 54.6984 302.809 37.7142 -13075 GPRESSURE: 2571500 667.691 -158.096 107.31 -136.895 592.23 -66.2956 289.166 -0.185134 -987.992 PRESSAVG: 2571500 616.904 -92.8993 94.18 -92.8993 518.861 -13.1043 106.018 -30.3202 -1153.77 GPRESSAVG: 2571500 616.363 -103.05 93.9151 -92.5957 525.665 -8.01833 101.311 -37.1311 -1152.04 ENERGY: 2571500 6350.3062 12220.2764 5000.9894 251.1920 -113758.1758 1297.5957 1.4611 0.0000 35322.4167 -53313.9383 309.4730 -88636.3550 -53123.1716 308.8941 -12124.8191 90.6432 453334.0708 -6.0014 -3.3379 SMD 2571600 -27.5935 -2.16535 -19.2284 0 0 -77.0959 PRESSURE: 2571600 -11686.7 306.497 22.8289 306.497 -12521.9 96.6401 26.6133 80.1138 -13120.5 GPRESSURE: 2571600 803.016 85.0418 343.468 54.8141 -24.9475 -51.1087 286.617 240.154 -1058.56 PRESSAVG: 2571600 606.499 25.67 45.3741 25.67 402.23 -6.70856 68.0926 -31.6605 -1048.32 GPRESSAVG: 2571600 603.893 30.7332 40.3373 15.1881 406.282 -18.4029 85.331 -26.2016 -1046.2 ENERGY: 2571600 6327.6534 12153.2058 4982.9264 254.3101 -113515.0403 1203.8259 1.5546 0.0000 35257.9991 -53333.5650 308.9087 -88591.5641 -53147.0542 308.5543 -12443.0232 -93.4988 454291.3325 -13.1955 -12.0067 SMD 2571700 -27.2287 -1.47577 -18.5266 0 0 -125.925 PRESSURE: 2571700 -11753.5 289.958 -8.25434 289.958 -12494.7 55.0931 -10.391 42.4719 -12904.7 GPRESSURE: 2571700 773.858 232.398 56.5415 309.876 -145.69 167.168 175.568 -44.5804 -1075.59 PRESSAVG: 2571700 624.691 18.5301 18.5474 18.5301 447.495 -39.9272 19.9629 -53.4402 -1095.69 GPRESSAVG: 2571700 632.786 22.0949 35.6434 32.1154 440.21 -32.9122 12.8035 -58.92 -1106.41 ENERGY: 2571700 6423.4952 12166.7948 5084.6140 233.0932 -113183.3597 1000.7398 1.0782 0.0000 35045.0874 -53228.4570 307.0433 -88273.5444 -53042.3020 308.5053 -12384.3285 -149.1413 455129.7045 -7.8354 -11.1378 SMD 2571800 -27.4635 -1.49151 -17.9668 0 0 -164.886 PRESSURE: 2571800 -11516.1 -232.81 -162.341 -232.81 -11775.2 207.056 -140.713 189.873 -12666.6 GPRESSURE: 2571800 730.204 -211.498 -167.245 -84.193 615.894 140.975 -82.3751 281.445 -626.614 PRESSAVG: 2571800 609.156 -45.0929 50.6188 -45.0929 473.008 13.0111 55.1556 0.523222 -1027.87 GPRESSAVG: 2571800 602.391 -49.0264 46.1013 -45.5915 475.552 21.1872 45.2018 6.58895 -1026.5 ENERGY: 2571800 6306.5604 12291.1672 5052.0228 238.1732 -113348.1064 1147.7246 1.4222 0.0000 35125.3703 -53185.6657 307.7466 -88311.0360 -52994.0348 308.3354 -11985.9634 239.8279 454692.3239 18.0968 17.1494 SMD 2571900 -27.8509 -2.41435 -17.977 0 0 -164.248 PRESSURE: 2571900 -12203.4 -259.306 -202.637 -259.306 -11668.4 -128.47 -203.408 -137.288 -13207.1 GPRESSURE: 2571900 240.509 -314.477 -164.325 -220.879 599.209 -157.607 -136.093 34.4705 -1261.53 PRESSAVG: 2571900 570.274 -40.2075 64.9203 -40.2075 447.584 -38.4475 70.1706 -47.2849 -1039.34 GPRESSAVG: 2571900 566.334 -38.496 60.0253 -34.2356 449.664 -42.2522 78.3568 -40.7488 -1039.44 ENERGY: 2571900 6429.9888 12105.3433 5075.4174 265.5743 -113551.4098 1158.8016 1.5096 0.0000 35294.4358 -53220.3390 309.2279 -88514.7748 -53032.9215 308.9523 -12359.6372 -140.6033 455449.7855 -7.1598 -7.8132 SMD 2572000 -28.1734 -3.18243 -18.1762 0 0 -150.476 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2572000 -11197.9 -180.722 119.665 -180.722 -11239.4 171.674 117.717 160.715 -12577.3 GPRESSURE: 2572000 1006.85 -2.30669 134.649 -196.481 950.659 234.54 15.6564 278.977 -641.06 PRESSAVG: 2572000 495.097 -48.8644 18.0463 -48.8644 565.577 27.5101 22.6422 13.1347 -935.708 GPRESSAVG: 2572000 504.527 -53.4459 18.1034 -54.2762 563.208 27.97 22.821 6.70336 -939.726 TIMING: 2572000 CPU: 59835.7, 0.0233779/step Wall: 59835.7, 0.0233779/step, 22.261 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2572000 6240.4892 12237.0132 5057.5793 237.6412 -113442.7699 1069.3754 1.4237 0.0000 35389.9701 -53209.2777 310.0649 -88599.2479 -53024.3248 308.8185 -11671.5609 438.8169 454858.5598 41.6555 42.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2572000 WRITING COORDINATES TO DCD FILE AT STEP 2572000 WRITING COORDINATES TO RESTART FILE AT STEP 2572000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2572000 FINISHED WRITING RESTART VELOCITIES SMD 2572100 -28.2591 -3.3212 -18.2758 0 0 -143.629 PRESSURE: 2572100 -11264.9 -356.07 83.1242 -356.07 -11458.6 -259.663 97.3725 -273.838 -12938.6 GPRESSURE: 2572100 992.841 -153.694 35.4079 -236.874 852.268 -85.2224 74.4226 -32.2415 -699.02 PRESSAVG: 2572100 534.011 -142.438 169.88 -142.438 472.543 4.94904 184.098 -8.36734 -1017.29 GPRESSAVG: 2572100 522.972 -138.801 165.83 -136.891 471.784 5.01336 165.015 -11.191 -999.285 ENERGY: 2572100 6341.1550 12218.4433 5034.3445 246.3073 -113345.9689 1262.5574 0.8811 0.0000 35080.2516 -53162.0286 307.3513 -88242.2802 -52985.6696 309.3341 -11887.3464 382.0294 454341.4145 -3.5787 -1.5098 SMD 2572200 -28.1377 -3.11784 -17.8101 0 0 -176.051 PRESSURE: 2572200 -12077.9 -354.153 -324.736 -354.153 -11480.2 -69.0954 -314.438 -68.8455 -13326.4 GPRESSURE: 2572200 314.212 -204.611 -58.5223 -241.281 583.431 -4.91975 -123.239 154.232 -1153.5 PRESSAVG: 2572200 585.721 -74.2792 43.8374 -74.2792 545.642 -77.2005 53.7175 -83.5936 -1163.1 GPRESSAVG: 2572200 593.46 -64.7722 45.1748 -86.8003 542.957 -76.1745 70.6734 -75.8105 -1174.95 ENERGY: 2572200 6290.2866 12349.9396 5016.3181 227.4093 -113263.5903 1044.1563 1.3291 0.0000 35247.5316 -53086.6195 308.8170 -88334.1511 -52896.3479 309.6556 -12294.8285 -85.2845 454328.8025 -10.5786 -12.8447 LDB: ============= START OF LOAD BALANCING ============== 59884.8 LDB: ============== END OF LOAD BALANCING =============== 59884.8 SMD 2572300 -27.6686 -2.56213 -18.2631 0 0 -144.649 PRESSURE: 2572300 -11965.6 -102.332 -40.3318 -102.332 -11430.3 -255.68 -23.5665 -263.53 -14036.2 GPRESSURE: 2572300 327.149 -31.2776 89.6537 -98.9646 555.287 -226.258 149.797 -14.8144 -1892.36 PRESSAVG: 2572300 543.454 -83.4743 120.062 -83.4743 693.339 57.7321 134.707 52.1428 -1157.35 GPRESSAVG: 2572300 545.595 -81.3076 124.84 -76.6957 694.256 54.5356 129.527 63.0778 -1156.19 ENERGY: 2572300 6455.7445 12170.2118 5044.2144 229.2149 -113240.5170 1116.0014 1.5168 0.0000 35127.7505 -53095.8626 307.7675 -88223.6131 -52915.1324 309.3875 -12477.3538 -336.6424 454368.0829 26.4795 27.8869 LDB: ============= START OF LOAD BALANCING ============== 59887.2 LDB: TIME 59887.2 LOAD: AVG 1.54032 MAX 1.6026 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25705 LDB: TIME 59887.2 LOAD: AVG 1.54032 MAX 1.6026 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25705 LDB: ============== END OF LOAD BALANCING =============== 59887.2 SMD 2572400 -27.1503 -2.0415 -18.7331 0 0 -112.063 PRESSURE: 2572400 -11790.7 -467.866 16.3603 -467.866 -11586.1 -21.3429 26.7541 -24.1947 -12828.9 GPRESSURE: 2572400 716.933 -247.31 22.112 -261.17 520.277 0.654416 132.448 -47.5623 -1062.29 PRESSAVG: 2572400 499.163 -189.629 58.8741 -189.629 652.594 80.3081 70.9704 72.2276 -1183.42 GPRESSAVG: 2572400 499.996 -203.218 56.7793 -180.352 659.827 85.2383 69.225 55.1099 -1190.39 ENERGY: 2572400 6329.8118 12382.0960 5021.2153 236.3709 -113246.2745 1068.6531 0.8660 0.0000 35225.6622 -52981.5992 308.6253 -88207.2614 -52800.6618 309.3373 -12068.5528 58.3082 454761.0172 -10.5536 -10.1877 SMD 2572500 -27.5606 -2.22244 -19.1944 0 0 -80.0821 PRESSURE: 2572500 -12046.4 -301.706 104.666 -301.706 -11754.6 -22.9158 98.4924 -23.2701 -12587 GPRESSURE: 2572500 525.539 -68.4687 183.893 94.3186 696.749 -59.913 160.471 -112.603 -784.178 PRESSAVG: 2572500 472.72 -31.2615 54.1639 -31.2615 497.026 -29.5307 56.5787 -29.2913 -942.96 GPRESSAVG: 2572500 462.102 -17.8201 39.9386 -32.4181 503.4 -36.4998 65.6036 -24.7677 -944.615 ENERGY: 2572500 6510.1771 12158.9547 5079.1900 250.4654 -113210.1903 1157.9567 0.5138 0.0000 35106.0029 -52946.9296 307.5770 -88052.9326 -52765.7364 309.8913 -12129.3303 146.0368 453945.2942 8.9285 6.9623 SMD 2572600 -27.876 -2.44911 -19.584 0 0 -53.082 PRESSURE: 2572600 -11502.4 -280.777 121.892 -280.777 -12584 68.2415 119.779 64.673 -13142.5 GPRESSURE: 2572600 880.975 -16.7959 -4.89877 -178.171 161.182 126.093 1.22676 20.9379 -1091.74 PRESSAVG: 2572600 511.398 8.15023 66.3632 8.15023 540.348 115.311 62.7009 113.909 -1045.23 GPRESSAVG: 2572600 511.702 -0.129995 77.0373 6.46045 536.241 118.022 54.7425 117.865 -1041.95 ENERGY: 2572600 6411.1300 12201.4586 5070.9623 250.6677 -113002.7036 1119.1017 1.1198 0.0000 35141.3894 -52806.8741 307.8870 -87948.2636 -52622.1270 309.1006 -12409.6225 -16.5275 454778.5062 2.1732 1.9979 SMD 2572700 -27.9501 -2.55676 -19.3273 0 0 -70.9884 PRESSURE: 2572700 -11614.2 170.037 521.6 170.037 -11453.9 26.2389 530.976 23.8602 -13335.6 GPRESSURE: 2572700 764.629 75.1115 114.398 100.216 555.204 32.795 98.1819 24.3583 -1234.73 PRESSAVG: 2572700 731.653 -11.0415 90.2986 -11.0415 472.889 5.4219 95.478 4.04706 -1224.16 GPRESSAVG: 2572700 738.107 -20.4755 84.7513 -17.3073 468.507 16.4644 95.1355 -6.4075 -1220.52 ENERGY: 2572700 6349.6577 12253.7428 5065.7268 259.7024 -112914.5007 975.7838 0.7033 0.0000 35253.8383 -52755.3455 308.8722 -88009.1838 -52568.8725 309.6357 -12134.5418 28.3682 456196.5017 -6.5386 -4.6367 SMD 2572800 -27.7473 -2.41097 -19.0034 0 0 -93.5612 PRESSURE: 2572800 -11730.5 -191.275 469.148 -191.275 -11995.1 -383.271 482.975 -378.707 -13397.2 GPRESSURE: 2572800 549.503 -160.517 303.228 -267.17 261.97 -69.9157 516.925 -157.73 -1335.39 PRESSAVG: 2572800 631.806 -12.4849 40.7029 -12.4849 472.464 40.7201 62.1959 35.8777 -1162.96 GPRESSAVG: 2572800 632.264 -0.611538 47.1548 -12.141 471.969 28.9721 62.8996 37.4701 -1154.68 ENERGY: 2572800 6357.2295 12234.2038 5035.3628 259.4637 -113069.0563 960.0597 1.6987 0.0000 35458.3404 -52762.6976 310.6639 -88221.0380 -52574.0914 309.8372 -12374.2712 -174.6392 455328.3447 -19.5638 -16.8159 SMD 2572900 -27.56 -2.16064 -18.9173 0 0 -99.6139 PRESSURE: 2572900 -10801.8 64.4172 10.2557 64.4172 -11512.5 -277.891 25.7831 -279.22 -13302.9 GPRESSURE: 2572900 1444.2 34.6979 108.256 86.8298 995.544 228.915 24.0544 39.1361 -957.869 PRESSAVG: 2572900 760.218 -42.4489 87.6183 -42.4489 501.55 -10.5595 106.29 -8.31309 -1196.35 GPRESSAVG: 2572900 756.299 -41.0087 89.4423 -41.0192 505.86 -16.3735 115.405 4.60155 -1204.5 ENERGY: 2572900 6416.7685 12216.4537 5055.5089 239.9246 -113525.5092 1513.4933 1.1463 0.0000 35295.7120 -52786.5020 309.2391 -88082.2139 -52605.8731 310.2049 -11872.4079 493.9578 454182.3472 21.8045 19.2206 SMD 2573000 -27.9506 -2.25964 -18.6242 0 0 -120.045 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2573000 -11523.6 -371.227 291.424 -371.227 -11304.6 32.6965 333.243 16.3684 -13455.3 GPRESSURE: 2573000 845.811 -248.906 486.269 -308.879 988.812 222.927 235.892 127.311 -1282.17 PRESSAVG: 2573000 662.22 -88.5074 90.2833 -88.5074 525.206 10.1826 108.901 9.6174 -1195.92 GPRESSAVG: 2573000 663.51 -99.3414 88.4711 -88.9073 530.154 15.1857 106.984 12.3179 -1198.04 TIMING: 2573000 CPU: 59859.1, 0.0233936/step Wall: 59859.1, 0.0233936/step, 22.2694 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2573000 6347.1590 12166.7782 5039.4086 274.1107 -113231.4207 1170.9199 0.6511 0.0000 35346.0009 -52886.3924 309.6797 -88232.3933 -52698.7491 310.0251 -12094.4903 184.1519 455526.5743 -2.8319 -1.4589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2573000 WRITING COORDINATES TO DCD FILE AT STEP 2573000 WRITING COORDINATES TO RESTART FILE AT STEP 2573000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2573000 FINISHED WRITING RESTART VELOCITIES SMD 2573100 -27.7757 -2.56302 -18.6191 0 0 -120.471 PRESSURE: 2573100 -11338.3 -161.234 214.301 -161.234 -11736.1 173.214 219.64 172.972 -13395 GPRESSURE: 2573100 804.406 153.457 168.369 123.274 635.961 303.913 257.917 157.842 -1300.93 PRESSAVG: 2573100 687.562 -18.6105 63.5153 -18.6105 542.45 49.7895 75.8035 45.5295 -1188.45 GPRESSAVG: 2573100 692.185 -12.1247 59.4615 -14.4266 530.082 53.4103 73.373 33.5895 -1182.55 ENERGY: 2573100 6308.6438 12134.8561 5014.6228 240.4639 -113382.7032 1398.4440 0.7741 0.0000 35349.7170 -52935.1815 309.7122 -88284.8985 -52749.0088 310.2159 -12156.4870 46.4775 454371.4903 13.8558 13.2402 SMD 2573200 -27.7253 -2.59042 -18.7407 0 0 -112.087 PRESSURE: 2573200 -11851.7 128.811 570.67 128.811 -12099.7 132.71 585.186 134.556 -13409.2 GPRESSURE: 2573200 378.596 132.345 388.926 131.6 160.054 82.7208 516.648 -11.8557 -1384.26 PRESSAVG: 2573200 641.836 -1.39559 3.22822 -1.39559 460.328 32.3592 26.7485 28.5686 -1171.37 GPRESSAVG: 2573200 636.038 -11.7107 6.22041 -5.22628 468.752 30.1236 25.379 14.7434 -1167.35 ENERGY: 2573200 6357.6336 12274.2766 5043.0483 228.5534 -113318.0972 1089.7467 1.7914 0.0000 35329.3844 -52993.6628 309.5341 -88323.0473 -52809.7890 309.8373 -12453.5325 -281.8699 454326.5230 -23.0677 -20.8549 SMD 2573300 -27.6949 -2.26016 -19.0928 0 0 -87.6956 PRESSURE: 2573300 -11769.9 -82.662 146.917 -82.662 -12101.6 106.44 152.739 110.804 -13674.2 GPRESSURE: 2573300 178.382 43.8606 69.9637 57.4968 30.486 32.5825 4.44089 98.5846 -1668.79 PRESSAVG: 2573300 643.894 26.4832 105.496 26.4832 531.761 109.344 111.383 115.168 -1132.58 GPRESSAVG: 2573300 643.79 39.5721 107.615 31.7675 527.508 105.109 106.996 117.693 -1135.73 ENERGY: 2573300 6409.6135 12222.3164 5085.8505 257.2729 -112889.3965 937.3482 1.7837 0.0000 34907.8307 -53067.3805 305.8407 -87975.2112 -52882.1446 308.6418 -12515.2230 -486.6395 455387.5494 14.3586 11.8542 SMD 2573400 -27.6161 -2.13803 -19.6462 0 0 -49.3154 PRESSURE: 2573400 -11755.5 -32.4406 -267.686 -32.4406 -11335.8 176.452 -274.293 186.087 -13666.2 GPRESSURE: 2573400 409.338 12.0135 -367.025 -55.1834 802.628 64.2251 -372.079 126.461 -1380.63 PRESSAVG: 2573400 619.704 -86.1059 -32.5374 -86.1059 428.643 124.746 -27.0332 126.558 -1148.43 GPRESSAVG: 2573400 618.324 -83.551 -34.8922 -90.415 430.161 132.637 -23.6213 128.001 -1134.04 ENERGY: 2573400 6303.3527 12150.5887 5087.3322 260.8438 -113065.0565 1106.6089 1.5282 0.0000 35106.8095 -53047.9924 307.5840 -88154.8019 -52861.7235 308.4367 -12252.5259 -56.2213 455029.4172 -33.3603 -28.5182 SMD 2573500 -27.5538 -1.89734 -20.0657 0 0 -20.2406 PRESSURE: 2573500 -12435.7 -102.001 -163.988 -102.001 -11570.2 34.9138 -163.396 39.2079 -13438.5 GPRESSURE: 2573500 142.346 -180.1 -28.0308 -170.68 568.443 -125.746 -17.7195 66.117 -1066.38 PRESSAVG: 2573500 570.951 4.5477 -32.1988 4.5477 513.848 89.4365 -35.2792 99.8811 -1116.84 GPRESSAVG: 2573500 577.454 3.27918 -24.7189 2.52622 519.552 90.0012 -38.8186 110.269 -1127.84 ENERGY: 2573500 6361.8663 12326.3691 5038.2257 238.6619 -113358.1810 1203.8150 1.7181 0.0000 35097.8945 -53089.6304 307.5059 -88187.5248 -52902.4810 308.5356 -12481.4404 -118.5313 455178.0347 -10.6812 -10.2782 SMD 2573600 -27.4149 -1.85706 -19.4179 0 0 -65.3184 PRESSURE: 2573600 -11623.3 -123.258 100.489 -123.258 -11847.1 -55.5614 100.016 -55.1283 -13442.2 GPRESSURE: 2573600 647.697 86.744 83.3934 73.2026 383.387 -97.7689 54.9425 80.0663 -1028.73 PRESSAVG: 2573600 657.713 -112.265 58.7447 -112.265 493.484 99.897 65.8138 99.5203 -1098.51 GPRESSAVG: 2573600 660.19 -125.047 52.4064 -97.7122 491.106 93.6049 69.1914 112.881 -1106.17 ENERGY: 2573600 6425.0395 12246.2177 5038.4454 246.2635 -113110.6155 1082.3691 0.5057 0.0000 34841.1128 -53230.6618 305.2562 -88071.7746 -53048.3472 308.3823 -12304.2093 0.7836 454653.6773 17.5638 15.0414 SMD 2573700 -27.0544 -1.39718 -18.6321 0 0 -119.985 PRESSURE: 2573700 -11750.5 -483.971 -37.6092 -483.971 -12134.5 106.397 -43.181 107.841 -13700 GPRESSURE: 2573700 343.045 -75.028 206.365 -121.547 405.46 52.7594 174.544 152.766 -1261.1 PRESSAVG: 2573700 594.861 -90.9358 -34.5325 -90.9358 486.825 105.133 -37.9955 106.423 -1109.02 GPRESSAVG: 2573700 592.659 -82.4836 -37.1006 -100.917 486.188 105.85 -33.5048 88.6915 -1101.88 ENERGY: 2573700 6340.7040 12209.3842 5043.5993 245.9586 -113245.6456 993.3812 0.6546 0.0000 35077.9946 -53333.9690 307.3316 -88411.9636 -53145.2408 307.1921 -12528.3556 -170.8661 453956.7267 -9.1115 -7.6774 SMD 2573800 -27.2559 -1.52272 -18.8889 0 0 -102.208 PRESSURE: 2573800 -11803.9 -295.924 -8.49822 -295.924 -11960.1 -155.378 2.96649 -154.626 -13461.7 GPRESSURE: 2573800 531.835 -78.871 94.5017 52.1244 487.202 137.382 -16.4435 -116.352 -1485.17 PRESSAVG: 2573800 640.235 -73.1098 76.2146 -73.1098 461.043 19.0758 81.0583 16.5413 -1112.71 GPRESSAVG: 2573800 643.794 -73.0513 87.5539 -66.5096 453.761 10.9939 78.3396 26.1205 -1121.49 ENERGY: 2573800 6336.2787 12307.4084 5007.8938 239.8398 -113349.7611 976.4954 0.9469 0.0000 35108.5478 -53372.3503 307.5993 -88480.8981 -53181.0123 308.0774 -12408.5838 -155.3771 454954.8821 -3.8118 -7.9796 SMD 2573900 -27.0279 -2.03305 -19.6656 0 0 -48.3161 PRESSURE: 2573900 -11793.6 -614.957 238.074 -614.957 -11318.1 91.9691 252.721 96.6483 -12924.6 GPRESSURE: 2573900 633.523 -314.515 143.048 -255.29 834.318 202.266 215.868 -48.9914 -710.721 PRESSAVG: 2573900 695.708 -162.376 -59.6459 -162.376 549.602 44.3053 -46.8076 47.297 -1150.87 GPRESSAVG: 2573900 689.529 -165.6 -64.7861 -171.087 544.495 54.6617 -46.8381 32.1008 -1152.29 ENERGY: 2573900 6384.5193 12105.2253 5037.0050 266.1363 -113693.3427 1328.3377 1.7101 0.0000 35238.9444 -53331.4645 308.7417 -88570.4090 -53145.3816 307.6770 -12012.0910 252.3734 454241.4529 31.4789 27.2448 SMD 2574000 -27.0644 -2.29571 -19.5929 0 0 -53.4389 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2574000 -11850.9 -281.929 -56.2101 -281.929 -11116.2 260.595 -36.9347 270.76 -12758.8 GPRESSURE: 2574000 488.505 -117.588 30.9631 -70.9185 867.676 178.523 -200.286 190.96 -927.583 PRESSAVG: 2574000 652.774 -126.935 93.7967 -126.935 525.156 91.4698 114.557 98.7137 -1186.26 GPRESSAVG: 2574000 650.402 -123.282 90.7873 -127.208 533.638 95.0361 122.856 102.465 -1182.86 TIMING: 2574000 CPU: 59882.4, 0.0232844/step Wall: 59882.4, 0.0232844/step, 22.159 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2574000 6287.5148 12134.1025 5056.7973 251.4420 -113373.9330 1187.9700 2.8245 0.0000 35130.6477 -53322.6343 307.7929 -88453.2820 -53138.8777 308.0759 -11908.6320 142.8658 455548.8671 -2.7762 0.3943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2574000 WRITING COORDINATES TO DCD FILE AT STEP 2574000 WRITING COORDINATES TO RESTART FILE AT STEP 2574000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2574000 FINISHED WRITING RESTART VELOCITIES SMD 2574100 -27.5107 -2.0832 -19.845 0 0 -35.9882 PRESSURE: 2574100 -11582.5 -199.579 3.29574 -199.579 -10925 66.9338 10.6664 71.3174 -12755.6 GPRESSURE: 2574100 556.036 -47.7224 -127.012 131.86 577.179 -17.1793 22.3975 -46.6315 -913.984 PRESSAVG: 2574100 507.336 -138.947 57.3218 -138.947 393.469 74.6876 70.3092 83.3559 -944.292 GPRESSAVG: 2574100 516.594 -147.856 55.9439 -136.168 387.242 59.0193 66.8772 92.2563 -941.958 ENERGY: 2574100 6306.3798 12152.6696 5020.0401 246.8289 -113200.6437 1105.0020 2.1796 0.0000 35054.7434 -53312.8003 307.1279 -88367.5437 -53129.5715 307.5166 -11754.3817 73.0770 456764.7331 -14.4956 -12.7072 SMD 2574200 -27.3864 -1.97193 -20.0458 0 0 -22.1087 PRESSURE: 2574200 -11805.3 -123.022 93.9122 -123.022 -11235.4 39.4669 95.5868 27.8204 -12369.9 GPRESSURE: 2574200 624.365 -25.0737 114.72 122.612 705.304 87.975 73.6992 8.68615 -455.661 PRESSAVG: 2574200 482.246 20.794 -31.8407 20.794 550.037 101.921 -25.604 94.1197 -1019.84 GPRESSAVG: 2574200 481.459 25.6115 -28.5341 16.6626 558.546 106.034 -33.4523 95.1596 -1020.66 ENERGY: 2574200 6381.0576 12280.4396 4981.6583 258.0517 -113489.9950 1396.6022 1.7602 0.0000 34909.5165 -53280.9090 305.8555 -88190.4254 -53098.5445 307.2183 -11803.5023 291.3362 456201.9675 4.1472 6.4498 SMD 2574300 -27.5004 -1.90553 -20.077 0 0 -20.0115 PRESSURE: 2574300 -12060.2 -185.019 199.593 -185.019 -12140 -355.97 209.676 -378.507 -13509.4 GPRESSURE: 2574300 227.106 -13.4812 163.57 -130.659 370.843 56.9725 153.008 -52.1095 -1376.88 PRESSAVG: 2574300 597.388 -83.932 13.7976 -83.932 467.782 41.8946 32.5023 17.7396 -1021.01 GPRESSAVG: 2574300 607.38 -78.6247 20.9597 -78.0714 466.044 58.6153 40.3148 16.9677 -1016.09 ENERGY: 2574300 6390.8100 12175.5125 5044.0258 260.4091 -113397.8306 1229.3282 2.2588 0.0000 35079.4285 -53216.0578 307.3441 -88295.4863 -53033.5963 307.9918 -12569.8627 -259.6425 456535.4051 14.7212 19.1128 SMD 2574400 -27.3363 -1.62162 -20.1315 0 0 -16.2938 PRESSURE: 2574400 -11935.5 -65.8926 -103.276 -65.8926 -11913.7 75.3038 -78.8626 62.2554 -12602.5 GPRESSURE: 2574400 573.173 -31.1119 -6.78672 82.2755 619.78 9.16962 70.6927 -29.5502 -705.995 PRESSAVG: 2574400 591.45 9.90961 -34.0013 9.90961 436.834 39.26 -13.4958 21.3291 -1035.79 GPRESSAVG: 2574400 580.269 6.67395 -36.294 7.95428 438.531 28.0494 -20.5784 16.1166 -1042.26 ENERGY: 2574400 6298.4434 12204.6366 5038.9774 249.5524 -113463.7655 1192.5040 2.0697 0.0000 35290.6784 -53186.9037 309.1950 -88477.5821 -53001.7912 309.1947 -12150.5502 162.3190 455603.6752 -2.5020 -7.8198 SMD 2574500 -27.1991 -1.27564 -20.0333 0 0 -23.187 PRESSURE: 2574500 -11764 -318.621 33.519 -318.621 -12068.2 -545.535 57.7223 -561.534 -13241 GPRESSURE: 2574500 683.488 -46.3293 139.935 -98.1614 222.03 -106.735 -67.3698 -326.334 -1251.08 PRESSAVG: 2574500 627.85 -15.9821 109.532 -15.9821 438.727 -25.6564 140.083 -46.0986 -1036.11 GPRESSAVG: 2574500 625.096 -18.6653 99.533 -17.6886 435.008 -27.1026 142.958 -46.4708 -1039.31 ENERGY: 2574500 6337.4852 12181.9831 5020.6355 217.6916 -113466.9619 1167.9418 1.2121 0.0000 35224.9528 -53315.0599 308.6191 -88540.0127 -53129.2013 309.1201 -12357.7508 -115.1867 455269.4928 10.1564 6.9314 SMD 2574600 -27.405 -1.63812 -19.9061 0 0 -32.0918 PRESSURE: 2574600 -10745.3 -311.294 183.236 -311.294 -12190.7 -5.7462 199.982 -24.6134 -13283.7 GPRESSURE: 2574600 1057.59 -116.758 242.739 -358.043 186.665 259.348 194.094 232.654 -1115.52 PRESSAVG: 2574600 841.978 -162.839 6.72811 -162.839 406.991 43.9555 23.5815 30.0233 -1193.42 GPRESSAVG: 2574600 837.727 -159.107 -0.48425 -163.183 408.89 53.2697 25.8105 40.0935 -1189.27 ENERGY: 2574600 6395.7544 12234.1329 4998.3835 251.7377 -113469.7675 1245.6525 1.2600 0.0000 35021.8359 -53321.0106 306.8395 -88342.8465 -53137.9486 308.2925 -12073.2550 42.9120 455404.2358 18.5156 19.1153 SMD 2574700 -27.36 -1.97681 -19.6943 0 0 -46.8784 PRESSURE: 2574700 -11410.1 -650.341 -51.3111 -650.341 -11232 -11.9593 -50.8046 -26.8955 -12831.2 GPRESSURE: 2574700 891.869 -280.255 15.8169 -318.786 858.056 -29.278 20.991 -151.556 -753.685 PRESSAVG: 2574700 653.629 -181.42 96.4141 -181.42 499.739 59.133 100.772 43.0153 -1211.2 GPRESSAVG: 2574700 662.413 -176.558 112.248 -189.224 503.548 53.0131 94.6436 25.3369 -1208.06 ENERGY: 2574700 6385.5526 12269.2069 4900.4278 225.1269 -113636.2275 1393.6358 1.3883 0.0000 35212.7757 -53248.1136 308.5124 -88460.8893 -53068.8807 309.0904 -11824.4420 332.0797 454614.1155 -19.2770 -14.0331 SMD 2574800 -27.3107 -2.16804 -19.8059 0 0 -39.195 PRESSURE: 2574800 -11307.1 -598.488 -16.1448 -598.488 -11394 -456.914 -20.1074 -471.827 -13365.1 GPRESSURE: 2574800 810.322 -322.359 104.495 -213.494 1010.28 -385.629 62.235 -199.998 -1110.75 PRESSAVG: 2574800 781.881 -208.556 18.1065 -208.556 432.134 -96.8847 14.7815 -111.721 -1197.98 GPRESSAVG: 2574800 771.745 -209.297 13.4075 -196.327 435.95 -94.645 27.0948 -101.716 -1198.53 ENERGY: 2574800 6366.2421 12173.9414 5015.3765 248.2693 -113645.3011 1331.8658 1.2854 0.0000 35257.5804 -53250.7404 308.9050 -88508.3207 -53064.1852 309.0158 -12022.0683 236.6165 455434.9932 5.3461 3.0556 SMD 2574900 -27.4864 -2.14872 -20.1568 0 0 -14.8827 PRESSURE: 2574900 -11467.8 -326.911 -381.418 -326.911 -12463.1 -475.367 -384.058 -482.859 -13598.7 GPRESSURE: 2574900 724.243 -124.761 -137.856 -58.5055 19.8669 -260.79 9.667 -318.76 -1318.82 PRESSAVG: 2574900 748.908 -147.339 15.542 -147.339 484.86 -79.1338 11.0927 -89.136 -1211.71 GPRESSAVG: 2574900 757.918 -155.444 15.5266 -157.364 485.439 -82.3352 4.60985 -94.095 -1211.97 ENERGY: 2574900 6411.6773 12140.0220 5075.6064 238.5793 -113503.5345 1117.8528 1.2699 0.0000 35231.1397 -53287.3871 308.6733 -88518.5268 -53109.0299 308.5831 -12509.8714 -191.5686 456216.8690 7.3538 10.4638 SMD 2575000 -27.3496 -2.30604 -20.1292 0 0 -16.8679 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2575000 -10967.3 -95.2365 -192.29 -95.2365 -11708.1 -164.573 -197.127 -170.283 -13105.3 GPRESSURE: 2575000 1312.67 -36.9064 69.4746 241.688 695.939 -110.482 88.9578 -208.56 -793.044 PRESSAVG: 2575000 795.819 -144.044 87.8823 -144.044 451.089 -43.4523 87.7816 -49.2891 -1157.05 GPRESSAVG: 2575000 794.816 -149.311 88.09 -144.781 439.721 -45.5752 81.8042 -41.8694 -1149.67 TIMING: 2575000 CPU: 59905.6, 0.0232627/step Wall: 59905.6, 0.0232627/step, 22.1319 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2575000 6358.6163 12088.6898 5012.9260 222.2654 -113471.5719 1384.3334 1.2105 0.0000 35156.9199 -53246.6105 308.0231 -88403.5304 -53068.0569 308.1418 -11926.8955 405.1876 455274.7146 29.9514 28.2884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2575000 WRITING COORDINATES TO DCD FILE AT STEP 2575000 WRITING COORDINATES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART VELOCITIES SMD 2575100 -27.2496 -1.66217 -20.2806 0 0 -6.42313 PRESSURE: 2575100 -11248.5 -302.196 150.552 -302.196 -12823.6 -336.852 156.201 -345.198 -14063.3 GPRESSURE: 2575100 957.051 -250.479 246.991 -22.0541 -19.9519 -225.131 179.811 -82.2653 -1625.76 PRESSAVG: 2575100 852.444 -176.923 47.7349 -176.923 384.204 16.712 48.3644 8.88988 -1266.04 GPRESSAVG: 2575100 850.906 -161.889 48.7393 -179.443 379.999 21.3821 60.1309 7.52567 -1266.13 ENERGY: 2575100 6396.1542 12149.5487 4958.9033 249.0411 -113253.1702 1007.7388 0.9385 0.0000 35222.7609 -53268.0847 308.5999 -88490.8456 -53083.3863 308.5600 -12711.7961 -229.5532 455573.4520 -9.7983 -11.7418 SMD 2575200 -27.124 -1.33394 -19.9529 0 0 -29.2576 PRESSURE: 2575200 -11662.3 -0.466937 -193.54 -0.466937 -11878.4 -329.394 -183.269 -346.534 -13264.8 GPRESSURE: 2575200 597.64 -32.3972 -198.198 -101.469 207.235 -257.509 26.4204 -183.356 -1046.16 PRESSAVG: 2575200 725.181 -76.4306 -49.6006 -76.4306 312.769 91.2925 -31.15 74.1286 -1102.63 GPRESSAVG: 2575200 717.415 -97.3656 -53.6282 -68.0687 321.25 92.789 -35.438 70.4708 -1109.08 ENERGY: 2575200 6294.4100 12306.7131 5049.2017 257.9939 -113357.6067 1046.5898 1.3988 0.0000 35100.4878 -53300.8115 307.5286 -88401.2994 -53114.7943 307.7571 -12268.5122 -80.4291 455229.9009 -21.5589 -23.4713 SMD 2575300 -27.0515 -1.20358 -20.074 0 0 -20.912 PRESSURE: 2575300 -11947.8 -212.129 -33.8549 -212.129 -12070.5 -181.57 -12.5617 -184.86 -13985 GPRESSURE: 2575300 131.659 -233.868 -9.17858 -184.573 -136.577 -166.514 -2.20508 -86.5469 -1774.41 PRESSAVG: 2575300 698.829 -196.564 -17.1223 -196.564 478.544 -56.8491 12.5979 -75.7612 -1165.7 GPRESSAVG: 2575300 706.462 -185.573 -17.3601 -199.436 475.648 -66.0353 18.8216 -71.9905 -1168.87 ENERGY: 2575300 6468.1882 12261.0052 5023.8988 261.8294 -113225.4716 926.6081 1.5099 0.0000 34950.1898 -53332.2421 306.2118 -88282.4320 -53149.5837 307.1868 -12667.7550 -593.1087 456415.5173 3.8897 4.4120 SMD 2575400 -27.0107 -1.33531 -19.8629 0 0 -35.6507 PRESSURE: 2575400 -11554.5 110.207 -140.206 110.207 -11902.3 -163.337 -124.229 -175.816 -13817.9 GPRESSURE: 2575400 763.915 130.624 -57.1878 44.1935 509.499 38.6737 -41.6619 1.67051 -1527.46 PRESSAVG: 2575400 699.395 -98.1557 44.6854 -98.1557 462.86 49.2585 63.4342 41.3775 -1191.09 GPRESSAVG: 2575400 700.837 -85.4589 45.308 -93.6535 465.706 58.0278 46.4298 37.4254 -1185.04 ENERGY: 2575400 6339.0696 12165.1043 5060.8852 235.4745 -113224.2635 931.9002 1.6201 0.0000 35151.5290 -53338.6806 307.9758 -88490.2096 -53148.8330 308.4043 -12424.9267 -84.6811 454527.1595 -9.6124 -6.1658 SMD 2575500 -26.9389 -0.972965 -19.5801 0 0 -55.3678 PRESSURE: 2575500 -11406 2.34214 -38.0811 2.34214 -11676.9 -99.3296 -16.2021 -113.811 -12765.8 GPRESSURE: 2575500 962.71 116.447 10.0614 -104.863 895.837 191.181 102.191 -154.264 -697.391 PRESSAVG: 2575500 722.338 -64.4927 18.6906 -64.4927 514.391 -36.1748 42.1196 -52.927 -1231.81 GPRESSAVG: 2575500 719.408 -75.2743 17.9794 -57.9655 518.643 -28.8023 59.4478 -55.7856 -1233.15 ENERGY: 2575500 6385.5075 12158.1188 5086.9790 258.1089 -113771.2944 1442.9914 0.9009 0.0000 35105.6614 -53333.0266 307.5740 -88438.6880 -53147.8683 308.7398 -11949.5690 387.0524 453633.6651 1.6381 1.6332 SMD 2575600 -26.6876 -1.11632 -19.3487 0 0 -71.5121 PRESSURE: 2575600 -11399.9 -171.248 -155.653 -171.248 -11773.9 140.891 -142.959 132.267 -12993.9 GPRESSURE: 2575600 826.611 -116.052 -26.945 -93.0784 686.736 52.8625 40.5797 142.317 -904.719 PRESSAVG: 2575600 684.682 -75.9121 19.0658 -75.9121 532.232 -18.3734 37.2018 -27.8067 -1230.26 GPRESSAVG: 2575600 687.188 -75.8918 24.1573 -81.0674 528.063 -27.7905 36.9191 -16.4968 -1237.03 ENERGY: 2575600 6425.0103 12107.0826 5087.3421 244.0770 -113512.7235 1232.4194 0.3828 0.0000 34976.3483 -53440.0610 306.4410 -88416.4093 -53263.9213 308.3134 -12055.9008 202.8758 454296.0232 -4.4506 -7.2605 SMD 2575700 -26.9111 -1.09027 -20.0028 0 0 -26.1389 PRESSURE: 2575700 -11830.7 -204.037 164.241 -204.037 -11871.5 216.005 178.967 211.887 -14094.1 GPRESSURE: 2575700 458.439 -213.617 411.038 -50.6711 631.508 118.37 334.03 -67.0001 -1552.79 PRESSAVG: 2575700 594.681 -66.6204 -9.3734 -66.6204 535.568 54.7588 2.45151 48.986 -1208.69 GPRESSAVG: 2575700 593.899 -68.2723 6.70722 -61.2802 529.927 58.4887 4.36771 43.2578 -1191.58 ENERGY: 2575700 6448.8408 12209.6092 5070.6557 234.7095 -113699.6554 1022.7337 0.3808 0.0000 35363.6581 -53349.0676 309.8344 -88712.7257 -53155.8698 307.8177 -12598.7406 -154.2816 454211.6227 -26.1481 -22.5841 SMD 2575800 -26.852 -1.34063 -19.9904 0 0 -27.0675 PRESSURE: 2575800 -11516.5 128.339 -194.622 128.339 -12240.1 303.435 -181.686 300.66 -13473.8 GPRESSURE: 2575800 642.682 110.412 111.373 219.381 46.7045 356.518 0.050705 205.439 -1134.23 PRESSAVG: 2575800 692.925 -33.0108 -2.86921 -33.0108 483.643 62.9661 11.6071 58.2381 -1079.64 GPRESSAVG: 2575800 694.987 -28.3059 -24.461 -41.3161 484.949 65.8715 3.80187 48.663 -1096.77 ENERGY: 2575800 6385.7463 12333.7228 5032.7887 265.6010 -113546.5976 1178.5668 0.2401 0.0000 34962.9766 -53386.9553 306.3239 -88349.9319 -53194.2485 308.7743 -12410.1451 -148.2820 454016.6446 32.3096 27.7216 SMD 2575900 -26.8844 -1.11967 -19.909 0 0 -32.7935 PRESSURE: 2575900 -11202.7 -376.649 -237.136 -376.649 -11680.4 -236.706 -218.29 -254.941 -13260.4 GPRESSURE: 2575900 813.862 -335.924 316.47 -206.401 529.243 -8.03698 172.849 -18.7994 -1020.54 PRESSAVG: 2575900 684.699 -33.5437 -75.635 -33.5437 440.308 -40.079 -44.8411 -60.3949 -1241.17 GPRESSAVG: 2575900 679.501 -32.5336 -75.0948 -39.6872 444.259 -31.7721 -47.6069 -53.1616 -1237.6 ENERGY: 2575900 6455.9176 12159.7060 4993.4505 246.9325 -113560.6224 1260.6843 1.0146 0.0000 35032.8610 -53410.0562 306.9361 -88442.9171 -53232.2984 307.6757 -12047.8521 107.5210 453302.7341 -38.7224 -37.9471 SMD 2576000 -26.9356 -1.80896 -19.6837 0 0 -48.5176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2576000 -11609.4 -74.0218 -449.954 -74.0218 -11773 -189.145 -434.15 -202.772 -13023.2 GPRESSURE: 2576000 595.148 213.25 -1.51575 198.405 691.559 34.9954 -132.715 58.0383 -870.367 PRESSAVG: 2576000 718.295 -55.4187 -51.9353 -55.4187 467.734 30.3588 -33.6292 14.8808 -1264.82 GPRESSAVG: 2576000 726.682 -63.1584 -44.2981 -57.7826 472.145 21.2152 -27.2893 19.4612 -1259.65 TIMING: 2576000 CPU: 59928.9, 0.0232966/step Wall: 59928.9, 0.0232966/step, 22.1577 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2576000 6435.8990 12312.3985 5013.4712 258.5794 -113652.8260 1268.6340 1.3159 0.0000 35047.5219 -53315.0060 307.0646 -88362.5280 -53135.2448 308.7670 -12135.1657 138.7800 453947.2638 -26.2634 -20.2755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2576000 WRITING COORDINATES TO DCD FILE AT STEP 2576000 WRITING COORDINATES TO RESTART FILE AT STEP 2576000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2576000 FINISHED WRITING RESTART VELOCITIES SMD 2576100 -26.9651 -1.92566 -19.6044 0 0 -54.0978 PRESSURE: 2576100 -11771.2 -601.169 -323.338 -601.169 -12309.7 -121.088 -302.592 -130.308 -13607.6 GPRESSURE: 2576100 307.678 -303.767 50.4553 -168.41 317.348 95.5888 105.573 -0.643198 -1394.78 PRESSAVG: 2576100 677.536 -83.0178 -31.545 -83.0178 533.169 118.741 -13.5757 106.441 -1146.78 GPRESSAVG: 2576100 676.573 -72.2027 -42.895 -76.3214 524.272 116.068 -6.13795 99.3572 -1151.34 ENERGY: 2576100 6341.2585 12239.0909 4927.2758 268.6576 -113178.2097 986.7091 1.3645 0.0000 35072.0672 -53341.7861 307.2796 -88413.8533 -53153.2856 307.8500 -12562.8356 -256.5861 454583.6758 21.3075 16.5019 SMD 2576200 -27.4433 -1.56137 -19.8865 0 0 -34.5639 PRESSURE: 2576200 -11713 -109.55 -7.57728 -109.55 -12164.1 -96.5647 17.3292 -127.204 -13518.8 GPRESSURE: 2576200 622.137 -21.2676 278.942 11.175 353.106 -78.6025 183.62 92.2527 -1230.01 PRESSAVG: 2576200 694.324 -78.5578 -33.4857 -78.5578 500.296 85.8431 -5.77741 64.6974 -1231.68 GPRESSAVG: 2576200 685.537 -86.626 -25.7858 -74.3536 505.651 88.0682 -18.2333 69.9488 -1230.31 ENERGY: 2576200 6434.0024 12400.2417 4983.1633 244.0432 -113469.6840 1107.6211 1.3379 0.0000 35027.2617 -53272.0126 306.8871 -88299.2744 -53086.3848 308.8068 -12465.2765 -84.9231 454135.2874 -12.3541 -13.0402 LDB: ============= START OF LOAD BALANCING ============== 59977.9 LDB: ============== END OF LOAD BALANCING =============== 59977.9 SMD 2576300 -26.7811 -1.45511 -20.6105 0 -0 15.6645 PRESSURE: 2576300 -11004.2 -283.223 -368.899 -283.223 -11915.8 63.9456 -373.991 52.4706 -12774.7 GPRESSURE: 2576300 1168.2 -267.464 -180.004 -257.825 664.382 169.194 -120.622 245.557 -492.931 PRESSAVG: 2576300 695.683 -169.613 149.979 -169.613 402.826 29.5786 151.532 12.8307 -1072.66 GPRESSAVG: 2576300 702.817 -170.407 136.354 -174.639 406.393 30.333 155.551 10.377 -1071.75 ENERGY: 2576300 6386.0857 12189.5786 5009.1146 255.6971 -113266.8218 1156.8000 1.1504 0.0000 35008.4294 -53259.9659 306.7221 -88268.3953 -53068.6015 308.1655 -11898.2108 446.5496 454419.7419 8.6161 12.4860 LDB: ============= START OF LOAD BALANCING ============== 59980.2 LDB: TIME 59980.2 LOAD: AVG 1.54187 MAX 1.60164 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25988 LDB: TIME 59980.2 LOAD: AVG 1.54187 MAX 1.60164 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25988 LDB: ============== END OF LOAD BALANCING =============== 59980.2 SMD 2576400 -26.9419 -0.972717 -19.9825 0 0 -28.0332 PRESSURE: 2576400 -11784.9 -188.564 9.87792 -188.564 -11859.5 -174.037 12.1626 -184.664 -13542.8 GPRESSURE: 2576400 501.879 -356.227 248.592 -96.5498 502.093 -190.353 168.405 -180.847 -1216.7 PRESSAVG: 2576400 702.609 -131.538 -8.79864 -131.538 348.718 84.9297 -12.0246 75.1374 -1175.75 GPRESSAVG: 2576400 693.187 -126.758 -4.78704 -126.711 346.527 81.2758 -23.4813 77.269 -1172.3 ENERGY: 2576400 6379.9190 12212.4156 5001.3067 246.9495 -113357.4528 1155.4365 1.1994 0.0000 35083.0937 -53277.1324 307.3762 -88360.2262 -53086.4877 308.5515 -12395.7455 -70.9078 455091.4309 -41.4747 -44.1938 SMD 2576500 -27.4382 -1.51015 -19.7949 0 0 -41.1367 PRESSURE: 2576500 -11677.3 377.943 -392.289 377.943 -11697.8 -58.1569 -357.915 -95.7067 -13633.4 GPRESSURE: 2576500 583.416 35.1492 -147.772 183.279 796.058 117.598 -250.638 138.83 -1166.63 PRESSAVG: 2576500 619.169 -51.9142 2.53384 -51.9142 564.107 46.3474 14.2822 22.9072 -1164.36 GPRESSAVG: 2576500 620.044 -56.1735 12.2749 -53.4944 570.45 49.8136 24.857 28.7058 -1162.05 ENERGY: 2576500 6355.4436 12240.2798 4929.2638 247.1958 -113543.2257 1175.7859 1.2809 0.0000 35346.3334 -53247.6425 309.6826 -88593.9760 -53062.0880 308.9473 -12336.1610 70.9478 454949.9172 6.3050 9.4808 SMD 2576600 -27.5095 -2.13835 -19.7466 0 0 -44.5658 PRESSURE: 2576600 -11282.7 -381.748 -141.337 -381.748 -11723.8 -248.726 -125.146 -261.839 -13068.6 GPRESSURE: 2576600 916.935 -199.791 -281.67 -117.976 705.597 -92.3878 -191.613 -126.405 -868.644 PRESSAVG: 2576600 684.789 -64.0256 -71.3003 -64.0256 500.797 19.3137 -52.8831 1.73943 -1225.57 GPRESSAVG: 2576600 685.599 -61.6781 -65.6935 -63.1883 496.631 18.8807 -52.0595 2.42876 -1236.99 ENERGY: 2576600 6529.3404 12190.5691 4939.0083 231.7475 -113505.3974 1151.8566 1.4690 0.0000 35170.6455 -53290.7609 308.1433 -88461.4064 -53108.6720 308.8347 -12025.0480 251.2962 454076.7625 -13.3290 -18.2530 SMD 2576700 -27.5926 -2.26164 -19.9926 0 0 -27.5431 PRESSURE: 2576700 -11295.9 -383.666 -266.416 -383.666 -11509.3 245.771 -256.193 232.378 -13539.1 GPRESSURE: 2576700 559.828 -97.3005 35.7338 -254.234 570.715 187.459 -105.708 175.521 -1251.81 PRESSAVG: 2576700 719.662 -123.472 -3.80793 -123.472 507.828 50.048 8.60485 34.636 -1241.54 GPRESSAVG: 2576700 712.237 -117.922 -18.0207 -134.422 492.59 42.5179 8.64492 31.5393 -1228.99 ENERGY: 2576700 6478.2138 12303.6065 4945.2160 249.9958 -113608.2239 1284.8755 2.2346 0.0000 35085.8623 -53258.2194 307.4005 -88344.0817 -53075.2453 308.8400 -12114.7546 -40.4219 453324.1984 -4.6836 -8.0538 SMD 2576800 -27.5328 -2.23183 -20.1212 0 0 -18.6735 PRESSURE: 2576800 -11315.6 -5.9268 -272.31 -5.9268 -11779.2 -64.5772 -251.741 -77.9681 -14113.5 GPRESSURE: 2576800 399.953 -73.0354 -128.58 -32.9334 408.09 101.169 -12.1941 -205.48 -1838.44 PRESSAVG: 2576800 713.836 -56.7943 16.2101 -56.7943 514.772 42.326 42.1758 24.7566 -1225.69 GPRESSAVG: 2576800 720.363 -66.2123 16.7042 -48.6271 527.625 45.709 36.5826 14.887 -1225.26 ENERGY: 2576800 6395.3552 12208.0172 5038.0982 256.8023 -113265.8953 829.9088 1.5314 0.0000 35219.5428 -53316.6394 308.5717 -88536.1821 -53126.5092 309.0429 -12402.7494 -343.4648 454374.9189 0.9733 7.5765 SMD 2576900 -27.5889 -2.21148 -20.1702 0 0 -15.3423 PRESSURE: 2576900 -11509 123.34 -410.019 123.34 -11708.1 54.4372 -406.1 42.4123 -13712.5 GPRESSURE: 2576900 554.077 148.699 -246.339 -23.4896 461.92 300.877 -151.433 123.97 -1244.47 PRESSAVG: 2576900 687.477 -3.56101 -121.281 -3.56101 457.372 32.3124 -109.866 19.8234 -1203.69 GPRESSAVG: 2576900 692.278 2.33143 -109.082 -9.33018 462.235 33.5604 -106.152 28.1821 -1210.46 ENERGY: 2576900 6408.4563 12279.1870 4995.2082 249.3459 -113736.5085 1288.3451 1.5397 0.0000 35075.6634 -53438.7630 307.3111 -88514.4264 -53250.9152 308.4744 -12309.8723 -76.1574 454178.8176 -19.6146 -18.6489 SMD 2577000 -27.7531 -2.31069 -19.9542 0 0 -30.4163 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2577000 -11733 -221.262 -422.783 -221.262 -11930.2 239.989 -424.64 220.128 -13958.1 GPRESSURE: 2577000 523.054 -306.445 -161.97 -191.081 305.232 348.754 -2.15107 191.814 -1456.19 PRESSAVG: 2577000 737.526 -60.4249 -13.6478 -60.4249 614.729 74.9138 -9.84782 56.1001 -1378.22 GPRESSAVG: 2577000 739.304 -61.2822 -27.8564 -55.5581 606.225 80.4681 -3.45515 42.7698 -1379.54 TIMING: 2577000 CPU: 59952, 0.02308/step Wall: 59952, 0.02308/step, 21.9452 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2577000 6436.5710 12232.1670 4977.7328 250.7390 -113352.6983 977.5136 1.6167 0.0000 34931.1448 -53545.2135 306.0450 -88476.3582 -53361.8153 307.4908 -12540.4202 -209.3015 453704.7675 -8.6565 -11.3369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2577000 WRITING COORDINATES TO DCD FILE AT STEP 2577000 WRITING COORDINATES TO RESTART FILE AT STEP 2577000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2577000 FINISHED WRITING RESTART VELOCITIES SMD 2577100 -27.7203 -2.20884 -20.0547 0 0 -23.5071 PRESSURE: 2577100 -11928.7 -285.656 52.9023 -285.656 -11332.9 294.39 61.7407 276.807 -13875.2 GPRESSURE: 2577100 385.42 -248.757 238.985 -322.663 554.947 159.159 167.106 132.281 -1508.43 PRESSAVG: 2577100 755.403 -92.2704 7.23794 -92.2704 559.733 94.7435 8.9218 78.6493 -1287.97 GPRESSAVG: 2577100 756.391 -93.1598 5.70541 -90.8259 557.64 92.6629 8.93817 83.9372 -1290.7 ENERGY: 2577100 6370.0785 12211.4845 4952.1147 232.0253 -113521.4952 1177.7806 1.4657 0.0000 35122.0359 -53454.5100 307.7174 -88576.5459 -53268.1714 308.4896 -12378.9334 -189.3539 454473.5610 9.0561 7.7763 SMD 2577200 -27.4814 -2.04365 -19.7636 0 0 -43.8011 PRESSURE: 2577200 -11602.4 -2.43472 -168.809 -2.43472 -11871.8 62.3713 -165.814 45.6374 -12797.8 GPRESSURE: 2577200 797.244 -18.5166 -64.1016 47.4391 369.28 138.893 -145.668 -221.029 -847.564 PRESSAVG: 2577200 770.892 -20.7446 -103.49 -20.7446 504.65 130.27 -93.311 110.882 -1166.07 GPRESSAVG: 2577200 766.318 -19.6825 -89.8362 -24.3744 516.071 121.75 -96.4578 106.168 -1165.52 ENERGY: 2577200 6288.3002 12117.1680 4957.1502 242.0875 -113666.7303 1203.2106 0.8520 0.0000 35414.0212 -53443.9408 310.2756 -88857.9620 -53252.5682 308.8880 -12090.6606 106.3198 453701.7701 36.4899 38.9565 SMD 2577300 -27.3065 -1.34252 -19.7692 0 0 -43.4834 PRESSURE: 2577300 -11961.9 -100.827 2.02163 -100.827 -11785.4 -251.526 5.82704 -275.193 -13319.4 GPRESSURE: 2577300 381.072 -57.9285 33.136 -98.0807 592.202 -365.529 179.476 -369.553 -1127.28 PRESSAVG: 2577300 681.304 -97.5922 -16.667 -97.5922 480.631 0.0999879 -11.3473 -20.6839 -1315.59 GPRESSAVG: 2577300 686.563 -87.9379 -17.0349 -94.1131 474.67 2.34937 -21.8272 -12.6908 -1312.21 ENERGY: 2577300 6316.8998 12266.8302 4946.8394 255.2978 -113494.4874 1224.3403 0.7186 0.0000 34976.7272 -53506.8341 306.4443 -88483.5613 -53326.7667 308.6528 -12355.5695 -51.3339 452791.9759 -51.2199 -50.3254 SMD 2577400 -27.189 -1.78214 -19.9877 0 0 -28.3667 PRESSURE: 2577400 -11219 -3.10423 -185.922 -3.10423 -11539.4 -185.029 -198.668 -202.316 -13405.4 GPRESSURE: 2577400 1016.62 15.159 -111.366 -38.3959 960.18 -123.153 -120.719 -169 -1038.05 PRESSAVG: 2577400 662.033 -25.5828 8.31721 -25.5828 534.704 38.8791 -6.1656 23.4186 -1232.57 GPRESSAVG: 2577400 660.684 -30.8028 -1.22766 -27.8151 533.816 47.8975 -7.06985 29.2049 -1232.52 ENERGY: 2577400 6408.0563 12158.3170 4946.6591 233.3383 -113615.4303 1125.4147 1.7599 0.0000 35223.1231 -53518.7620 308.6031 -88741.8850 -53332.7788 307.8216 -12054.5939 312.9173 452129.4914 -11.9427 -12.6740 SMD 2577500 -27.2678 -1.58527 -19.6913 0 0 -49.0281 PRESSURE: 2577500 -12037.4 -152.454 -250.156 -152.454 -11826.7 -8.201 -260.638 -8.28343 -13878.8 GPRESSURE: 2577500 288.508 96.052 -121.998 -356.748 303.749 -64.2267 -45.5898 126.156 -1433.67 PRESSAVG: 2577500 791.721 -107.29 -120.447 -107.29 485.022 11.2514 -128.848 3.73402 -1294.05 GPRESSAVG: 2577500 790.107 -105.887 -120.551 -108.096 480.357 6.62007 -130.964 2.09427 -1296.82 ENERGY: 2577500 6391.6265 12416.0840 4991.2173 258.2619 -113787.5527 1040.7246 1.3036 0.0000 35174.0785 -53514.2564 308.1734 -88688.3349 -53333.4376 308.7284 -12580.9799 -280.4706 452853.9456 -5.7676 -8.7841 SMD 2577600 -27.3072 -1.68918 -19.7774 0 0 -43.1174 PRESSURE: 2577600 -11879.3 -91.7856 -308.565 -91.7856 -11837.4 498.723 -315.315 496.396 -13735 GPRESSURE: 2577600 683.141 -101.255 -167.81 86.2228 690.95 248.936 -211.285 253.991 -1257.08 PRESSAVG: 2577600 716.499 -45.8346 -142.034 -45.8346 562.168 144.329 -141.66 138.362 -1213.25 GPRESSAVG: 2577600 709.862 -56.6992 -134.51 -42.2088 566.629 150.573 -139.684 124.191 -1207.73 ENERGY: 2577600 6419.3508 12129.6240 5014.6807 257.7495 -113582.6933 1186.7931 1.0435 0.0000 35066.2357 -53507.2161 307.2285 -88573.4518 -53325.1441 309.1195 -12483.9225 39.0034 453560.3186 21.8056 22.9220 SMD 2577700 -27.4756 -2.04784 -20.0108 0 0 -26.9736 PRESSURE: 2577700 -10945.6 -63.6312 122.88 -63.6312 -11625.7 233.141 108.275 238.99 -13678.4 GPRESSURE: 2577700 841.859 47.2049 270.07 83.687 676.281 252.046 69.5241 222.265 -1315.07 PRESSAVG: 2577700 768.284 -43.1996 -87.4778 -43.1996 485.421 -2.24743 -104.436 0.679709 -1156.03 GPRESSAVG: 2577700 773.685 -50.0262 -81.6174 -43.2908 486.214 -10.0608 -109.917 11.7083 -1161.51 ENERGY: 2577700 6407.1570 12196.4593 5027.9440 235.2025 -113519.2311 1024.8341 0.8860 0.0000 35120.4680 -53506.2803 307.7037 -88626.7483 -53328.7175 308.6679 -12083.2557 67.6908 453603.5402 32.5582 32.7969 SMD 2577800 -27.4391 -1.872 -20.426 0 -0 1.80599 PRESSURE: 2577800 -11195.7 -304.201 147.543 -304.201 -11729.5 20.4733 133.465 13.6376 -14064.1 GPRESSURE: 2577800 804.742 -192.875 227.402 -175.544 397.111 -47.7959 173.209 32.7532 -1949.45 PRESSAVG: 2577800 732.435 -91.9757 -64.8593 -91.9757 569.557 136.042 -78.9828 133.819 -1355.76 GPRESSAVG: 2577800 728.538 -86.5119 -85.9738 -85.5729 572.243 133.187 -67.1907 131.982 -1353.23 ENERGY: 2577800 6308.2971 12309.1250 4949.5303 232.4969 -113709.6121 1119.0481 0.6779 0.0000 35229.4761 -53560.9608 308.6588 -88790.4369 -53371.4278 309.2469 -12329.7811 -249.1979 453620.6831 -17.9226 -17.4845 SMD 2577900 -27.5252 -2.00098 -20.6234 0 -0 15.4519 PRESSURE: 2577900 -11877.3 -369.803 -191.925 -369.803 -11926.4 186.433 -208.072 181.239 -13351 GPRESSURE: 2577900 650.47 -227.366 29.0302 -246.919 447.331 100.132 -84.4141 -2.99397 -1306.64 PRESSAVG: 2577900 640.154 -137.788 -6.20653 -137.788 646.052 65.8046 -3.16007 54.2382 -1257.89 GPRESSAVG: 2577900 643.931 -127.113 1.65299 -133.714 642.427 65.307 -2.05363 65.4097 -1259.09 ENERGY: 2577900 6387.0563 12304.2121 4993.0647 235.8134 -113496.4870 1041.6177 1.5299 0.0000 34981.5170 -53551.6759 306.4863 -88533.1928 -53369.6485 308.4606 -12384.8707 -69.6120 454450.5202 9.4392 9.0892 SMD 2578000 -27.7375 -2.34887 -20.747 0 -0 23.9731 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2578000 -11639.6 15.9488 108.213 15.9488 -11684.8 172.495 104.859 175.235 -13546.5 GPRESSURE: 2578000 624.599 -36.0507 3.02631 145.504 368.336 -92.6647 4.63144 112.205 -1301.98 PRESSAVG: 2578000 729.421 -166.45 43.8271 -166.45 566.263 32.9431 32.4305 31.5032 -1251.97 GPRESSAVG: 2578000 727.874 -178.122 42.0288 -164.011 571.57 33.7747 39.3579 30.0323 -1257.87 TIMING: 2578000 CPU: 59975.2, 0.023203/step Wall: 59975.2, 0.023203/step, 22.0557 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2578000 6342.0134 12173.5956 5013.1671 251.1510 -113618.2622 1193.0129 1.4945 0.0000 35080.6229 -53563.2048 307.3546 -88643.8277 -53377.3451 307.8347 -12290.2848 -103.0148 454706.8062 14.5722 13.8592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2578000 WRITING COORDINATES TO DCD FILE AT STEP 2578000 WRITING COORDINATES TO RESTART FILE AT STEP 2578000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2578000 FINISHED WRITING RESTART VELOCITIES SMD 2578100 -27.7516 -2.23166 -20.5193 0 -0 8.0822 PRESSURE: 2578100 -10881.6 -57.3576 360.719 -57.3576 -11739 33.3392 363.362 30.1171 -13298.8 GPRESSURE: 2578100 983.147 35.1738 216.259 2.35193 771.761 -47.6079 53.661 8.52685 -1005.91 PRESSAVG: 2578100 695.797 -31.8153 56.1323 -31.8153 586.685 26.2394 58.4013 28.2386 -1250.55 GPRESSAVG: 2578100 693.029 -30.7818 63.2877 -51.6312 585.358 28.3697 42.2413 26.2491 -1245.37 ENERGY: 2578100 6355.3462 12191.6570 4952.5034 243.8736 -113752.3454 1349.7754 1.4089 0.0000 35096.2017 -53561.5790 307.4911 -88657.7807 -53377.1059 307.7414 -11973.1322 249.6658 453766.1870 10.6448 11.0068 SMD 2578200 -27.4501 -2.12045 -20.5887 0 -0 12.8331 PRESSURE: 2578200 -11567.5 -85.0392 130.533 -85.0392 -11906.8 -279.082 113.971 -280.054 -13212.7 GPRESSURE: 2578200 836.561 -125.476 57.0151 -235.478 657.305 -148.334 146.027 -205.825 -629.68 PRESSAVG: 2578200 772.06 -148.994 20.5754 -148.994 437.987 -60.8831 10.7325 -63.2662 -1210.9 GPRESSAVG: 2578200 775.497 -145.517 13.015 -147.411 444.093 -56.6614 14.6186 -66.3057 -1204.97 ENERGY: 2578200 6342.5575 12155.3335 5015.4497 256.7716 -113925.9880 1429.8127 1.1962 0.0000 35090.9868 -53633.8799 307.4454 -88724.8667 -53454.3624 308.3384 -12228.9970 288.0622 453850.7165 -0.2833 4.8735 SMD 2578300 -27.7869 -2.64742 -20.7348 0 -0 22.9122 PRESSURE: 2578300 -12159.5 356.585 -243.557 356.585 -13010.8 9.65753 -257.433 6.96225 -14132.4 GPRESSURE: 2578300 161.096 174.763 -26.446 70.8452 -609.623 153.148 -31.8478 237.764 -1796.14 PRESSAVG: 2578300 810.687 13.6459 -22.1128 13.6459 500.016 -48.5157 -31.1364 -51.2829 -1220.34 GPRESSAVG: 2578300 814.231 12.5225 -25.559 7.27769 489.375 -51.1192 -29.2834 -46.3991 -1225.61 ENERGY: 2578300 6360.5392 12276.1740 4923.7556 243.3487 -113529.1499 1030.0849 1.1737 0.0000 35091.2507 -53602.8231 307.4477 -88694.0738 -53416.4278 308.1320 -13100.8856 -748.2211 454546.0762 30.1226 25.9990 SMD 2578400 -27.5162 -2.18181 -20.1862 0 0 -15.2685 PRESSURE: 2578400 -11019.2 87.9113 117.5 87.9113 -12065.2 -190.906 113.037 -189.145 -13119.9 GPRESSURE: 2578400 1267.45 20.725 175.865 -176.518 586.287 106.991 350.913 -4.86476 -815.828 PRESSAVG: 2578400 802.05 20.9289 14.6076 20.9289 363.889 -34.9814 7.12707 -36.996 -1151.94 GPRESSAVG: 2578400 792.544 22.2418 16.3561 35.4558 369.728 -37.0329 9.70389 -39.8655 -1163.34 ENERGY: 2578400 6378.7439 12175.3720 4981.8741 237.1179 -113819.3773 1435.0679 1.0929 0.0000 35082.1417 -53527.9669 307.3679 -88610.1086 -53337.1945 308.1238 -12068.1316 345.9706 454652.7471 4.6650 -0.3554 SMD 2578500 -27.0836 -1.79557 -19.8518 0 0 -38.5718 PRESSURE: 2578500 -10666.8 -23.2274 226.466 -23.2274 -12003.4 333.151 227.153 326.711 -12470.1 GPRESSURE: 2578500 1477.49 3.53852 245.008 -131.291 789.979 264.181 250.509 338.851 -468.318 PRESSAVG: 2578500 799.369 52.8885 117.907 52.8885 357.213 19.1279 115.341 13.3241 -1183.39 GPRESSAVG: 2578500 795.868 52.3812 116.666 52.2086 368.345 28.5337 106.094 11.4616 -1184.29 ENERGY: 2578500 6369.1141 12175.6076 5013.4330 252.0761 -114183.4046 1671.4832 0.7013 0.0000 35161.9219 -53539.0673 308.0669 -88700.9893 -53355.8682 308.2405 -11713.4466 599.7168 454439.9924 -8.9375 -6.6911 SMD 2578600 -27.5024 -1.64079 -19.6265 0 0 -54.2958 PRESSURE: 2578600 -10923.8 -140.387 36.5058 -140.387 -12618.7 -2.65853 56.6977 -16.9566 -13471.5 GPRESSURE: 2578600 846.773 -153.11 205.42 -268.914 53.4502 -56.3683 89.3795 13.2782 -1446.97 PRESSAVG: 2578600 779.224 -178.58 29.348 -178.58 272.569 132.056 41.388 124.441 -1087.13 GPRESSAVG: 2578600 784.738 -171.631 40.2567 -181.451 260.523 124.206 35.911 108.2 -1082.53 ENERGY: 2578600 6466.4832 12128.4889 4986.9777 247.6539 -113730.6861 1244.9259 0.8514 0.0000 35039.1036 -53616.2014 306.9908 -88655.3050 -53435.1083 307.7067 -12338.0113 -182.2484 454690.7897 -11.7802 -12.4231 SMD 2578700 -27.2829 -1.87138 -19.8994 0 0 -35.4063 PRESSURE: 2578700 -11055.4 -128.518 -142.614 -128.518 -12156 -255.266 -154.583 -251.997 -13370.9 GPRESSURE: 2578700 789.792 -408.476 -200.745 -109.769 573.37 6.29295 -144.389 -102.403 -1292.52 PRESSAVG: 2578700 894.416 -134.19 61.3797 -134.19 340.376 -68.3571 57.7816 -70.3403 -1209.11 GPRESSAVG: 2578700 895.072 -144.377 57.834 -136.633 336.95 -62.2554 59.5795 -60.9665 -1200.03 ENERGY: 2578700 6447.3958 12171.3913 5009.3894 241.0744 -113776.1453 1290.3151 0.5526 0.0000 34898.6098 -53717.4168 305.7599 -88616.0267 -53530.4858 307.2897 -12194.0606 23.5461 454778.0420 8.5606 10.6652 SMD 2578800 -27.6294 -1.62303 -20.1769 0 0 -16.1953 PRESSURE: 2578800 -10975.1 -20.2102 -320.267 -20.2102 -12923 -116.032 -287.128 -139.748 -13155.1 GPRESSURE: 2578800 774.247 103.117 -297.796 149.352 -136.035 -19.0984 -203.344 -133.335 -1043.16 PRESSAVG: 2578800 809.01 -13.2753 -3.03346 -13.2753 211.773 23.9204 -7.91446 21.6606 -1035.05 GPRESSAVG: 2578800 813.69 -1.50828 -11.5292 -5.38952 214.966 21.0313 -1.75796 23.9573 -1030.79 ENERGY: 2578800 6371.4887 12088.1947 5058.8360 245.2765 -113941.0437 1387.2302 0.7717 0.0000 35006.6209 -53782.6251 306.7062 -88789.2460 -53598.2061 307.2711 -12351.0874 -134.9839 454312.3811 -4.7555 -0.7115 SMD 2578900 -26.916 -1.28574 -20.2677 0 0 -9.95572 PRESSURE: 2578900 -11713.6 -229.976 216.739 -229.976 -11930.5 239.593 204.472 244.745 -13483.9 GPRESSURE: 2578900 424.359 -90.2981 85.0385 -129.315 586.346 277.675 113.717 123.509 -1042.37 PRESSAVG: 2578900 694.152 -85.8013 21.5207 -85.8013 367.838 96.8894 20.1618 97.9977 -1058.41 GPRESSAVG: 2578900 692.726 -88.2884 21.8735 -80.5829 373.419 86.8405 17.2783 93.559 -1066.5 ENERGY: 2578900 6440.3287 12222.9591 5015.9994 245.8817 -114044.4391 1243.7827 0.5053 0.0000 35065.1111 -53809.8711 307.2187 -88874.9822 -53623.5498 307.4586 -12375.9952 -10.5536 453891.9750 1.1942 -0.1172 SMD 2579000 -26.9889 -0.936164 -20.4868 0 -0 5.19848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2579000 -11818.9 -394.244 -413.438 -394.244 -12764.8 -154.206 -425.211 -154.839 -13945.6 GPRESSURE: 2579000 521.996 -160.251 -230.38 -49.2793 -242.065 -201.484 -91.6074 -136.467 -1398.1 PRESSAVG: 2579000 681.091 -11.3456 26.6967 -11.3456 432.334 45.7057 27.2965 36.2604 -1043.17 GPRESSAVG: 2579000 683.418 -23.4458 29.8812 -21.7306 424.175 49.51 37.5527 38.067 -1044.62 TIMING: 2579000 CPU: 59998.3, 0.0231456/step Wall: 59998.3, 0.0231456/step, 21.9947 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2579000 6413.5038 12164.3060 4993.8430 235.8044 -113816.1677 1100.4417 1.4996 0.0000 35135.1812 -53771.5881 307.8326 -88906.7693 -53584.8093 307.5168 -12843.1104 -372.7217 454451.6325 23.4179 20.9896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2579000 WRITING COORDINATES TO DCD FILE AT STEP 2579000 WRITING COORDINATES TO RESTART FILE AT STEP 2579000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2579000 FINISHED WRITING RESTART VELOCITIES SMD 2579100 -27.23 -1.39838 -20.1942 0 0 -15.2 PRESSURE: 2579100 -11977.5 -669.969 -104.694 -669.969 -12391 27.2758 -108.81 12.3208 -13294.1 GPRESSURE: 2579100 380.568 -244.886 36.9867 -200.346 -155.59 -2.58059 361.043 -146.895 -1164.63 PRESSAVG: 2579100 574.113 40.4655 -27.183 40.4655 421.363 -113.375 -36.1578 -121.608 -976.345 GPRESSAVG: 2579100 577.048 44.5676 -33.0635 22.6129 422.262 -108.769 -31.3302 -121.307 -977.08 ENERGY: 2579100 6337.7387 12058.4468 5021.5517 235.7888 -113833.0242 1157.6119 1.7658 0.0000 35402.3390 -53617.7814 310.1733 -89020.1205 -53428.2387 307.6318 -12554.1963 -313.2184 455100.7035 6.3771 7.4102 SMD 2579200 -27.4167 -1.64804 -20.4568 0 -0 2.97397 PRESSURE: 2579200 -11574.5 -242.969 -9.76286 -242.969 -11534.3 64.5459 -17.3991 64.6495 -12527.1 GPRESSURE: 2579200 813.259 22.8202 193.684 -4.08091 752.993 109.797 273.209 -97.87 -436.452 PRESSAVG: 2579200 572.799 25.813 21.752 25.813 395.877 -16.3133 16.5117 -23.7716 -996.462 GPRESSAVG: 2579200 576.306 29.7151 35.2667 40.6982 390.804 -10.5855 6.22617 -16.1461 -1000.66 ENERGY: 2579200 6394.9663 12223.4078 5006.0680 241.5478 -114008.0270 1565.1400 1.0833 0.0000 35035.3139 -53540.5001 306.9576 -88575.8140 -53365.2196 307.9152 -11878.6318 376.5999 454809.8626 -9.2620 -11.1832 SMD 2579300 -27.5312 -1.7768 -20.3391 0 0 -5.27683 PRESSURE: 2579300 -12314.5 279.257 -209.629 279.257 -12658.4 -177.341 -215.639 -177.129 -14080.3 GPRESSURE: 2579300 268.391 179.345 -5.9224 -31.2864 -235.692 -252.486 18.4137 -135.48 -1539.56 PRESSAVG: 2579300 663.454 31.948 99.115 31.948 384.003 -142.285 94.3973 -143.848 -1008.37 GPRESSAVG: 2579300 662.159 20.326 94.3299 43.1248 392.711 -148.161 92.1129 -143.009 -997.737 ENERGY: 2579300 6413.4750 12237.3762 4964.2361 233.4080 -113887.6418 1211.0186 0.6271 0.0000 35239.7230 -53587.7777 308.7485 -88827.5007 -53397.1244 309.3146 -13017.7235 -502.2869 454660.6189 13.0283 19.0442 SMD 2579400 -27.4615 -1.68222 -20.0696 0 0 -24.0672 PRESSURE: 2579400 -11957.8 17.9966 -227.621 17.9966 -12125.9 -249.489 -227.294 -247.983 -13028.5 GPRESSURE: 2579400 545.273 -77.9263 -116.519 -168.85 55.1266 -189.603 -61.8717 -214.127 -861.476 PRESSAVG: 2579400 685.689 -55.8939 -50.8868 -55.8939 370.828 -20.7301 -55.1322 -21.902 -1035.86 GPRESSAVG: 2579400 678.816 -49.0622 -50.8631 -76.1909 364.513 -15.7526 -52.304 -27.5197 -1039.62 ENERGY: 2579400 6375.9421 12225.3072 5027.0621 240.6191 -113729.7728 1202.8406 0.7633 0.0000 35128.9362 -53528.3023 307.7779 -88657.2384 -53338.0373 308.0859 -12370.7452 -87.0252 454034.8843 6.8859 1.2364 SMD 2579500 -27.583 -1.94621 -19.5703 0 0 -58.828 PRESSURE: 2579500 -11263 370.76 -191.647 370.76 -11902.9 -425.64 -184.641 -431.874 -13053.4 GPRESSURE: 2579500 1180.45 265.331 140.917 162.74 512.574 -416.459 -51.015 -332.454 -691.284 PRESSAVG: 2579500 685.059 9.94909 -34.6335 9.94909 437.928 -82.9745 -22.7918 -85.1174 -1084.84 GPRESSAVG: 2579500 690.575 4.4585 -33.1919 24.4016 430.106 -91.8661 -32.463 -83.4399 -1092.64 ENERGY: 2579500 6461.2910 12039.1578 5045.3359 242.9850 -113857.2451 1281.2889 1.1902 0.0000 35283.9324 -53502.0638 309.1359 -88785.9962 -53316.4508 308.4528 -12073.0799 333.9138 453131.9466 12.7164 9.3478 SMD 2579600 -27.764 -2.04488 -19.4434 0 0 -67.7118 PRESSURE: 2579600 -12010.8 212.829 -355.708 212.829 -11584.5 61.1881 -329.626 47.6828 -12802.7 GPRESSURE: 2579600 225.321 171.617 -223.517 124.494 532.515 140.887 63.9499 -10.0341 -850.778 PRESSAVG: 2579600 716.222 65.4724 -114.14 65.4724 382.184 -70.0541 -97.5187 -77.623 -1079.24 GPRESSAVG: 2579600 713.784 75.1377 -111.668 64.5677 391.385 -71.975 -86.9381 -79.0786 -1073.09 ENERGY: 2579600 6368.8232 12285.8387 4994.9325 250.1212 -113472.8650 1067.1826 0.8928 0.0000 35031.6393 -53473.4347 306.9254 -88505.0740 -53294.0049 308.4475 -12132.6815 -30.9805 454588.4984 6.3901 10.6912 SMD 2579700 -27.8003 -2.03886 -19.6282 0 0 -54.9436 PRESSURE: 2579700 -11627.3 20.5604 -246.761 20.5604 -11466 -64.4824 -229.946 -71.921 -13333.4 GPRESSURE: 2579700 524.435 -69.4585 -94.9866 -121.331 440.851 -32.4429 -402.649 104.169 -1060.32 PRESSAVG: 2579700 679.528 -41.7744 -11.1319 -41.7744 495.466 -67.1939 3.95838 -73.4293 -1104.35 GPRESSAVG: 2579700 675.868 -36.4529 -25.8761 -50.569 495.766 -58.4786 1.98319 -71.5476 -1104.33 ENERGY: 2579700 6372.3130 12290.7678 4990.2296 255.8854 -113529.3748 1146.8074 1.2437 0.0000 34815.9344 -53656.1935 305.0356 -88472.1279 -53468.4437 307.5746 -12142.2635 -31.6765 454579.7381 23.5483 22.4346 SMD 2579800 -27.3993 -1.80407 -19.6627 0 0 -52.6143 PRESSURE: 2579800 -11637.5 57.1866 46.6365 57.1866 -11384.6 -214.462 46.5699 -210.463 -13224.6 GPRESSURE: 2579800 340.107 -155.132 216.261 -67.6617 452.7 -70.6787 233.657 -107.619 -913.391 PRESSAVG: 2579800 599.303 32.6712 -30.9293 32.6712 474.313 -26.0162 -28.5783 -25.4685 -1049.38 GPRESSAVG: 2579800 606.044 26.3104 -15.995 35.1341 474.141 -27.0687 -21.4801 -27.5988 -1050.01 ENERGY: 2579800 6367.8026 12251.1406 4975.4348 240.4549 -113525.8271 1045.7573 1.6218 0.0000 34975.1800 -53668.4351 306.4308 -88643.6151 -53476.8994 306.8240 -12082.2741 -40.1945 454069.6268 8.0783 10.0581 SMD 2579900 -27.689 -1.50378 -19.2769 0 0 -79.4925 PRESSURE: 2579900 -11240.3 155.127 -16.9162 155.127 -12053.9 -6.83651 23.3192 -30.3761 -13711.9 GPRESSURE: 2579900 838.455 50.0645 19.8084 149.722 222.389 -78.1232 52.5765 23.0479 -1295.4 PRESSAVG: 2579900 678.284 55.2668 107.926 55.2668 377.657 -76.6082 109.299 -77.2804 -1075.82 GPRESSAVG: 2579900 678.346 47.5417 102.353 53.548 385.336 -76.1415 115.069 -82.1232 -1060.45 ENERGY: 2579900 6346.6776 12142.1533 4982.3139 255.6646 -113592.4904 994.2530 0.9483 0.0000 35103.1441 -53767.3357 307.5519 -88870.4798 -53579.0960 307.9097 -12335.3888 -78.1860 454151.8750 -6.6245 1.0788 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2580000 -27.0381 -1.92453 -19.5798 0 0 -58.5168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2580000 -11776.5 -301.89 271.853 -301.89 -12193.3 -68.3893 263.052 -70.1851 -13176.9 GPRESSURE: 2580000 705.508 -224.459 179.375 -63.9527 507.189 73.8272 200.476 -98.4786 -821.069 PRESSAVG: 2580000 650.618 -25.4817 23.1869 -25.4817 460.346 -54.819 29.2807 -61.3101 -1085.65 GPRESSAVG: 2580000 647.582 -22.7052 37.7281 -18.8981 460.057 -59.4031 8.85767 -49.012 -1094.14 TIMING: 2580000 CPU: 60021.7, 0.0233061/step Wall: 60021.7, 0.0233061/step, 22.1408 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580000 6433.1918 12076.3972 5001.1399 239.9588 -113663.1617 1246.7747 1.3240 0.0000 34868.6253 -53795.7500 305.4972 -88664.3753 -53614.3320 307.0709 -12382.2343 130.5425 455140.9888 8.4395 4.5006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2580000 WRITING COORDINATES TO DCD FILE AT STEP 2580000 WRITING COORDINATES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART VELOCITIES SMD 2580100 -27.0441 -1.9354 -20.1032 0 0 -22.2177 PRESSURE: 2580100 -11709.5 -224.551 177.324 -224.551 -12280.8 260.43 163.731 256.337 -13378.9 GPRESSURE: 2580100 776.953 20.3454 207.175 105.854 489.061 151.191 56.8874 190.943 -947.003 PRESSAVG: 2580100 685.698 -66.334 118.952 -66.334 424.748 13.8793 109.219 12.2373 -1063.42 GPRESSAVG: 2580100 682.351 -62.2609 105.179 -67.3682 421.73 23.3873 109.958 1.458 -1072.05 ENERGY: 2580100 6280.5581 12136.4976 4994.7736 247.4943 -113674.2476 1271.1092 0.6341 0.0000 34899.8715 -53843.3091 305.7710 -88743.1806 -53650.7364 306.8208 -12456.4091 106.3372 455066.9960 15.6755 10.6767 SMD 2580200 -27.903 -1.77718 -19.7875 0 0 -44.225 PRESSURE: 2580200 -11878.3 -5.72975 206.08 -5.72975 -12135.6 335.053 255.906 296.206 -13305.2 GPRESSURE: 2580200 686.299 157.283 41.583 62.2443 348.678 278.719 8.77685 281.252 -949.049 PRESSAVG: 2580200 666.556 5.82356 78.5385 5.82356 435.104 154.921 90.1237 140.373 -1124.07 GPRESSAVG: 2580200 673.545 10.6252 76.3931 -3.16406 428.909 150.059 95.945 142.191 -1122.06 ENERGY: 2580200 6338.0602 12058.5923 4972.9498 235.2855 -114145.1340 1534.2024 0.6213 0.0000 35093.3562 -53912.0663 307.4662 -89005.4225 -53726.5099 306.6352 -12439.6920 28.6426 454568.8799 -7.4693 -6.5368 LDB: ============= START OF LOAD BALANCING ============== 60070.7 LDB: ============== END OF LOAD BALANCING =============== 60070.7 SMD 2580300 -27.2797 -2.00281 -20.0363 0 0 -27.0065 PRESSURE: 2580300 -11271.3 21.1704 222.658 21.1704 -11488.5 154.339 215.076 148.351 -13291.3 GPRESSURE: 2580300 1082.89 -120.216 143.301 13.9654 790.772 61.758 129.108 209.456 -1009.39 PRESSAVG: 2580300 687.745 53.4384 113.964 53.4384 433.585 89.2879 116.898 75.8496 -1163.14 GPRESSAVG: 2580300 677.974 41.5501 113.536 59.3097 432.495 82.8439 129.614 73.9105 -1156.55 ENERGY: 2580300 6285.6857 12131.8727 5045.2411 251.3515 -114085.1790 1447.8482 0.8042 0.0000 35102.6717 -53819.7040 307.5478 -88922.3757 -53632.7933 306.5854 -12017.0379 288.0913 454123.1428 -13.9366 -15.3612 LDB: ============= START OF LOAD BALANCING ============== 60073.1 LDB: TIME 60073.1 LOAD: AVG 1.54043 MAX 1.58792 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25715 LDB: TIME 60073.1 LOAD: AVG 1.54043 MAX 1.58792 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25715 LDB: ============== END OF LOAD BALANCING =============== 60073.1 SMD 2580400 -27.5264 -2.54015 -20.0823 0 0 -23.8784 PRESSURE: 2580400 -11746.7 -46.5686 182.788 -46.5686 -12258.2 262.299 176.526 253.467 -14045.6 GPRESSURE: 2580400 444.593 155.226 152.497 -84.626 107.91 192.349 22.2439 136.86 -1870.41 PRESSAVG: 2580400 647.698 -44.0325 210.862 -44.0325 455.902 165.054 204.201 157.793 -1086.45 GPRESSAVG: 2580400 653.178 -38.9999 214.544 -48.2964 456.937 165.331 186.595 162.216 -1097.63 ENERGY: 2580400 6396.8222 12156.2527 4983.5893 254.2938 -113743.7802 1101.2356 1.5600 0.0000 34992.6821 -53857.3445 306.5841 -88850.0266 -53669.5308 307.6260 -12683.4994 -439.3033 454789.1996 5.7169 4.1611 SMD 2580500 -27.7132 -2.80683 -20.1082 0 0 -22.1482 PRESSURE: 2580500 -11644.6 -171.818 172.991 -171.818 -11997.6 210.764 178.247 205.018 -12930.1 GPRESSURE: 2580500 496.543 143.991 -40.2694 -150.002 159.608 235.875 -98.4115 202.716 -1110.56 PRESSAVG: 2580500 583.078 -31.7343 147.821 -31.7343 515.689 39.3222 144.858 33.4374 -988.864 GPRESSAVG: 2580500 582.884 -34.0197 147.521 -21.2026 517.296 49.7551 146.037 41.9387 -985.012 ENERGY: 2580500 6233.9169 12172.5348 4975.6015 233.0498 -113524.5687 1009.3078 1.6591 0.0000 35058.1106 -53840.3881 307.1574 -88898.4987 -53654.2697 307.1512 -12190.7433 -151.4709 455007.3476 36.6345 38.3895 SMD 2580600 -27.7492 -3.00331 -20.0612 0 0 -25.4829 PRESSURE: 2580600 -11308.2 -295.953 114.332 -295.953 -11193.8 158.782 125.12 153.075 -13150 GPRESSURE: 2580600 890.91 -200.499 121.5 93.0403 793.017 -30.3489 77.9692 -14.5585 -1133.67 PRESSAVG: 2580600 543.759 6.84877 117.37 6.84877 467.642 56.9657 124.776 51.3574 -1031.76 GPRESSAVG: 2580600 545.1 10.138 122.057 -3.40876 461.213 44.9594 129.512 44.1286 -1027.15 ENERGY: 2580600 6373.7430 12276.2555 4960.2614 248.6337 -113947.1261 1365.1441 1.5916 0.0000 34971.1513 -53750.3453 306.3955 -88721.4966 -53569.1525 307.4484 -11883.9981 183.4197 455129.6193 -6.7880 -6.9469 SMD 2580700 -27.9719 -2.76368 -19.929 0 0 -34.7381 PRESSURE: 2580700 -12163.6 59.2753 178.089 59.2753 -11734.6 288.986 179.798 287.216 -13242.5 GPRESSURE: 2580700 315.805 55.3792 80.8693 176.026 339.184 244.625 230.347 41.0848 -1217.72 PRESSAVG: 2580700 641.006 -1.63318 56.5567 -1.63318 501.344 68.8266 66.64 64.9666 -1142.83 GPRESSAVG: 2580700 641.44 -0.717606 47.8583 0.456133 510.852 71.7618 67.3185 63.3252 -1135.8 ENERGY: 2580700 6429.4479 12194.2556 4946.3475 264.6072 -113856.8610 1279.3258 1.2661 0.0000 35085.3032 -53656.3076 307.3956 -88741.6108 -53473.3513 307.5178 -12380.2275 -187.5775 454513.1735 -0.1598 5.4959 SMD 2580800 -27.9849 -2.52503 -19.7983 0 0 -43.8868 PRESSURE: 2580800 -11583.7 -335.1 351.055 -335.1 -11828.1 359.663 361.289 349.838 -13260.3 GPRESSURE: 2580800 711.213 -159.94 278.329 -260.215 357.426 265.712 138.089 352.645 -1148.23 PRESSAVG: 2580800 589.835 -89.6685 92.9198 -89.6685 504.05 94.7561 108.41 88.5015 -1022.96 GPRESSAVG: 2580800 594.023 -91.8769 96.0275 -86.3365 505.605 97.9185 112.225 91.2637 -1032.7 ENERGY: 2580800 6281.0893 12127.5215 4988.1015 257.8337 -113551.7319 1249.6649 0.8453 0.0000 34997.8251 -53648.8507 306.6292 -88646.6758 -53468.4718 307.5438 -12224.0232 -26.5304 455809.1888 23.6403 22.3106 SMD 2580900 -27.8528 -2.11163 -19.6033 0 0 -57.5098 PRESSURE: 2580900 -12363.9 -39.4648 367.453 -39.4648 -12043.2 165.6 382.823 163.473 -14039.1 GPRESSURE: 2580900 380.414 -88.357 345.43 -20.0802 541.833 -7.30704 125.355 109.8 -1665.75 PRESSAVG: 2580900 754.636 -84.7451 163.85 -84.7451 494.213 65.9429 168.406 65.2179 -1156.08 GPRESSAVG: 2580900 751.092 -74.4828 164.399 -92.7835 491.664 70.7126 162.938 63.5685 -1156.62 ENERGY: 2580900 6347.4903 12155.1752 4998.8331 255.1192 -113733.0654 1187.9503 0.8643 0.0000 35060.5416 -53727.0913 307.1787 -88787.6329 -53545.9172 307.1158 -12815.4387 -247.8347 455683.8567 30.9233 28.7105 SMD 2581000 -27.6827 -1.5294 -19.4813 0 0 -66.0524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2581000 -12152 88.6266 499.016 88.6266 -11975.5 44.2222 533.573 37.2404 -13530.1 GPRESSURE: 2581000 531.644 -160.929 423.048 -41.0027 358.778 63.2932 264.854 115.279 -1117.61 PRESSAVG: 2581000 709.792 -20.5181 207.756 -20.5181 381.727 -30.2763 218.327 -25.0395 -1172.42 GPRESSAVG: 2581000 703.655 -39.7825 205.376 -3.70799 380.684 -42.7041 212.135 -25.7659 -1158.57 TIMING: 2581000 CPU: 60044.9, 0.0232894/step Wall: 60044.9, 0.0232894/step, 22.1184 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2581000 6485.3354 12134.5908 5008.0749 256.3110 -113798.5350 1285.1974 2.3264 0.0000 34893.2417 -53733.4575 305.7129 -88626.6992 -53550.4496 306.5699 -12552.5260 -75.7299 455852.4119 -26.9661 -24.7452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2581000 WRITING COORDINATES TO DCD FILE AT STEP 2581000 WRITING COORDINATES TO RESTART FILE AT STEP 2581000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2581000 FINISHED WRITING RESTART VELOCITIES SMD 2581100 -27.4776 -1.90426 -19.6057 0 0 -57.4795 PRESSURE: 2581100 -12109.3 -257.22 402.623 -257.22 -12070.6 84.1947 411.169 90.5179 -13568.5 GPRESSURE: 2581100 511.251 89.571 308.966 -49.0448 71.8005 1.84152 310.626 -32.607 -1548.17 PRESSAVG: 2581100 743.743 7.40353 223.564 7.40353 436.474 -47.1486 242.793 -43.2041 -1091.22 GPRESSAVG: 2581100 741.92 29.9858 222.465 7.2569 429.061 -49.8748 244.798 -38.0457 -1097.2 ENERGY: 2581100 6416.6184 12174.7283 5009.6426 236.4676 -113495.0250 1052.3344 1.4732 0.0000 34810.2282 -53793.5325 304.9856 -88603.7607 -53608.1469 307.0330 -12582.8000 -321.7047 456607.1415 29.6666 24.5920 SMD 2581200 -27.6341 -2.35808 -19.4192 0 0 -70.5066 PRESSURE: 2581200 -12243.6 -200.569 415.904 -200.569 -11258.3 343.922 414.655 343.925 -13367.5 GPRESSURE: 2581200 302.645 -13.0103 363.021 135.2 811.251 299.464 375.094 322.918 -1200.24 PRESSAVG: 2581200 647.642 51.7356 248.313 51.7356 434.663 -1.22112 252.097 3.65219 -1202.73 GPRESSAVG: 2581200 655.16 41.3834 254.358 48.6339 428.335 4.68054 257.885 -3.67886 -1208.37 ENERGY: 2581200 6365.2747 12258.7942 5048.9299 245.5203 -113817.8416 1205.1304 1.9757 0.0000 34927.9750 -53764.2414 306.0172 -88692.2164 -53577.7552 306.2103 -12289.7906 -28.7826 455009.3567 -40.1427 -41.6254 SMD 2581300 -27.9296 -2.83988 -19.2394 0 0 -83.0679 PRESSURE: 2581300 -11151.3 65.2475 533.629 65.2475 -11561.6 -109.885 537.584 -112.618 -14102 GPRESSURE: 2581300 688.761 101.655 426.948 101.57 331.634 -159.484 232.731 -214.983 -1534.41 PRESSAVG: 2581300 736.115 182.847 119.762 182.847 465.588 -17.9622 121.178 -16.2275 -1164.64 GPRESSAVG: 2581300 723.439 175.134 122.579 179.226 480.226 -6.67886 119.899 -24.6292 -1153.96 ENERGY: 2581300 6423.2988 12194.9151 4967.9652 251.4477 -113712.9838 1050.6956 2.8442 0.0000 35126.7869 -53695.0303 307.7591 -88821.8172 -53513.2221 306.6101 -12271.6233 -171.3397 454620.1718 12.3550 16.5701 SMD 2581400 -27.9313 -2.63767 -19.2784 0 0 -80.4323 PRESSURE: 2581400 -11680.8 55.2944 -153.765 55.2944 -11791.1 -99.6516 -136.856 -113.18 -13717.1 GPRESSURE: 2581400 499.915 73.4227 -93.5518 128.919 404.522 -287.394 -223.76 -226.929 -1428.61 PRESSAVG: 2581400 705.64 95.8806 60.7287 95.8806 439.004 -65.8232 85.3499 -77.8241 -1117.98 GPRESSAVG: 2581400 706.41 105.111 59.0842 91.91 440.772 -72.345 86.8605 -76.5592 -1117.84 ENERGY: 2581400 6319.3735 12105.8404 5067.2297 246.7353 -113733.6092 1145.2240 2.7912 0.0000 35082.9322 -53763.4829 307.3748 -88846.4151 -53572.9096 307.3326 -12396.3685 -174.7227 454823.1925 8.8879 9.7793 SMD 2581500 -27.2897 -1.85967 -19.1136 0 0 -91.9477 PRESSURE: 2581500 -11695.2 -152.467 -423.038 -152.467 -11377.3 -124.887 -388.652 -136.342 -13400.5 GPRESSURE: 2581500 513.17 -62.5003 -428.427 -172.357 691.227 -145.726 -151.159 -192.565 -1182.52 PRESSAVG: 2581500 702.707 65.8384 -42.7371 65.8384 563.95 83.9337 -20.7603 70.4303 -1174.97 GPRESSAVG: 2581500 712.2 58.9595 -44.0139 66.86 562.603 80.2329 -22.1731 70.5856 -1183.19 ENERGY: 2581500 6341.9408 12253.3091 5011.4945 247.3605 -113801.7612 1199.9544 3.7048 0.0000 34967.7557 -53776.2414 306.3657 -88743.9970 -53585.0763 307.6979 -12157.6597 7.2935 454591.3074 30.5623 30.5373 SMD 2581600 -26.6588 -1.16179 -19.0202 0 0 -98.5059 PRESSURE: 2581600 -11463.5 3.52859 -16.7522 3.52859 -11882.8 31.5255 3.71851 15.5776 -13416.6 GPRESSURE: 2581600 529.325 -2.19693 153.084 49.2042 413.085 101.785 115.441 196.73 -1368.84 PRESSAVG: 2581600 678.859 80.5392 -54.555 80.5392 630.565 -31.0078 -25.2281 -44.2538 -1262.04 GPRESSAVG: 2581600 681.134 90.0679 -45.6125 66.3082 635.654 -23.901 -22.9895 -38.7545 -1264.6 ENERGY: 2581600 6431.4403 12179.6990 5032.9686 250.6159 -113755.7151 1261.6375 2.6143 0.0000 34884.9769 -53711.7625 305.6405 -88596.7394 -53527.9513 306.8214 -12254.3092 -142.1427 455855.8733 15.7937 17.3962 SMD 2581700 -26.9014 -1.11144 -19.0893 0 0 -93.774 PRESSURE: 2581700 -11544.1 -351.699 44.8244 -351.699 -12122.1 135 57.3487 122.464 -12824.7 GPRESSURE: 2581700 616.414 -84.2827 193.317 -170.7 261.044 -66.0071 -76.642 78.7489 -878.781 PRESSAVG: 2581700 650.718 -8.05727 81.0883 -8.05727 509.067 51.8262 95.976 36.8608 -1182.46 GPRESSAVG: 2581700 651.146 -19.1432 72.084 7.40863 501.935 46.7307 83.0611 43.245 -1184.69 ENERGY: 2581700 6419.5690 12177.5943 5013.8897 247.1541 -113821.8998 1251.4425 2.0493 0.0000 35003.4838 -53706.7172 306.6788 -88710.2010 -53516.9368 307.2655 -12163.6270 -0.4411 455556.1262 -7.5586 -10.5375 SMD 2581800 -27.2981 -1.0919 -19.1867 0 0 -87.081 PRESSURE: 2581800 -11540.1 -134.03 -36.9327 -134.03 -12114.1 -236.449 -9.93237 -258.669 -14228.7 GPRESSURE: 2581800 696.523 -64.983 -130.588 -156.106 566.856 -97.3293 169.741 -311.365 -1623.91 PRESSAVG: 2581800 766.97 -63.9495 -23.5543 -63.9495 482.662 68.5371 -6.36881 52.9263 -1167.68 GPRESSAVG: 2581800 763.781 -53.0073 -17.874 -74.3888 492.701 69.7757 9.99685 50.5466 -1164.41 ENERGY: 2581800 6476.2659 12192.1084 4983.2646 248.9444 -113691.2843 1132.8121 0.7964 0.0000 34860.9754 -53796.1172 305.4302 -88657.0925 -53606.9186 307.3439 -12627.6203 -120.1772 455426.0578 27.3167 30.6924 SMD 2581900 -26.9553 -1.632 -19.2782 0 0 -80.79 PRESSURE: 2581900 -11615.8 -83.008 -239.916 -83.008 -12475.9 47.3259 -226.145 36.3514 -13297.9 GPRESSURE: 2581900 732.755 29.7159 -223.638 -53.1627 -102.091 1.04831 -95.9023 26.2391 -1075.85 PRESSAVG: 2581900 576.037 -50.2936 13.9241 -50.2936 477.776 -48.9813 23.784 -60.512 -1162.29 GPRESSAVG: 2581900 581.702 -58.0473 4.50015 -41.0195 466.206 -53.1187 25.7684 -50.0233 -1163.87 ENERGY: 2581900 6310.6868 12314.3162 4989.1578 265.2946 -113744.2900 1113.0868 1.7949 0.0000 35070.0667 -53679.8863 307.2621 -88749.9530 -53482.4523 306.9734 -12463.2269 -148.3968 454507.1920 -36.1603 -38.6525 SMD 2582000 -26.7606 -2.17432 -19.499 0 0 -65.5171 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2582000 -11390.2 9.82944 216.287 9.82944 -12037.8 35.0848 223.71 28.209 -13366.9 GPRESSURE: 2582000 815.644 170.891 216.123 -18.3857 308.635 -38.6383 244.798 79.937 -1243.31 PRESSAVG: 2582000 772.011 -47.6368 25.5 -47.6368 427.497 -54.6783 35.2855 -60.6263 -1175.95 GPRESSAVG: 2582000 761.76 -49.1207 28.012 -51.0778 434.744 -48.2969 22.2353 -68.8788 -1174.74 TIMING: 2582000 CPU: 60068.2, 0.0232978/step Wall: 60068.2, 0.0232978/step, 22.12 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2582000 6422.3638 12156.1201 4955.1404 257.7477 -113795.3489 1292.7448 2.5290 0.0000 35065.8974 -53642.8057 307.2256 -88708.7031 -53456.5561 307.3176 -12264.9510 -39.6772 454193.2497 7.8524 7.2541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2582000 WRITING COORDINATES TO DCD FILE AT STEP 2582000 WRITING COORDINATES TO RESTART FILE AT STEP 2582000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2582000 FINISHED WRITING RESTART VELOCITIES SMD 2582100 -27.3146 -2.30029 -19.721 0 0 -50.1625 PRESSURE: 2582100 -11693.5 -303.805 -282.094 -303.805 -12275.3 -100.255 -281.211 -101.677 -13856.2 GPRESSURE: 2582100 614.406 -164.094 -310.449 -49.3779 244.861 -44.3014 -113.088 -86.5253 -1780.87 PRESSAVG: 2582100 719.738 -68.7235 14.3908 -68.7235 539.412 97.4183 16.0873 92.2016 -1226.04 GPRESSAVG: 2582100 726.625 -64.4454 15.3568 -65.4456 535.779 96.5531 23.7714 86.4029 -1226.88 ENERGY: 2582100 6461.8340 12112.0558 4968.5614 235.9700 -113396.0943 890.1842 0.8452 0.0000 35101.4216 -53625.2221 307.5368 -88726.6437 -53434.9962 306.5814 -12608.3528 -307.2005 455156.3142 11.0372 11.8401 SMD 2582200 -27.5068 -1.97269 -19.7674 0 0 -47.0089 PRESSURE: 2582200 -11142.9 -244.583 -348.396 -244.583 -11544 -23.5569 -333.022 -26.9076 -13272 GPRESSURE: 2582200 1019.82 -2.48984 -305.801 45.5359 730.82 153.244 -331.197 55.1787 -1252.08 PRESSAVG: 2582200 711.923 -101.964 -18.5745 -101.964 540.787 139.37 -7.32505 134.629 -1320.88 GPRESSAVG: 2582200 707.581 -97.9328 -20.2182 -101.123 540.288 141.374 -11.1265 130.919 -1323.43 ENERGY: 2582200 6476.8277 12183.4230 4951.9164 257.6882 -113515.5720 1204.7287 0.7484 0.0000 34871.3616 -53568.8779 305.5212 -88440.2395 -53392.0444 307.2623 -11986.2573 166.1872 455571.1372 -22.7246 -25.1868 SMD 2582300 -27.6412 -1.5918 -20.0637 0 0 -26.4934 PRESSURE: 2582300 -11667.9 178.097 -182.184 178.097 -11233.5 487.421 -161.126 470.463 -13128.7 GPRESSURE: 2582300 735.332 76.8807 29.53 75.5871 986.573 221.909 168.064 299.016 -646.533 PRESSAVG: 2582300 573.552 -22.8991 -72.4599 -22.8991 570.932 153.791 -54.5231 145.723 -1126.08 GPRESSAVG: 2582300 576.454 -20.5569 -60.7331 -28.3674 561.677 142.438 -52.1902 154.129 -1118.99 ENERGY: 2582300 6477.1938 12148.3103 4954.7578 254.8910 -113746.8179 1291.9768 0.4420 0.0000 35005.9806 -53613.2657 306.7006 -88619.2463 -53432.8419 307.6723 -12010.0329 358.4572 455163.8345 6.1360 6.3807 SMD 2582400 -27.4799 -1.49136 -20.2465 0 0 -13.8609 PRESSURE: 2582400 -12169.8 -297.808 -259.751 -297.808 -12036.4 169.025 -283.701 181.646 -13831.3 GPRESSURE: 2582400 220.927 -102.286 -79.2144 -274.909 225.588 118.937 -130.339 40.7689 -1378.39 PRESSAVG: 2582400 551.79 51.8997 -99.41 51.8997 562.785 150.951 -109.54 153.056 -1107.23 GPRESSAVG: 2582400 550.034 46.8062 -110.989 56.6255 565.467 158.222 -106.927 150.702 -1112.43 ENERGY: 2582400 6372.3790 12292.8684 5061.6502 257.5678 -113562.7096 993.2634 1.4473 0.0000 34932.2933 -53651.2402 306.0550 -88583.5335 -53465.4217 307.2739 -12679.1545 -310.6241 456152.3067 2.4484 1.0228 SMD 2582500 -27.4703 -1.79636 -20.4511 0 -0 0.287288 PRESSURE: 2582500 -11318.5 563.559 -309.86 563.559 -11204.5 115.09 -340.883 121.495 -14211.5 GPRESSURE: 2582500 809.655 291.237 -217.713 367.817 533.313 70.3779 -114.54 171.831 -1570.24 PRESSAVG: 2582500 697.703 20.1028 10.6987 20.1028 452.393 140.587 -5.39877 143.211 -1111.98 GPRESSAVG: 2582500 693.496 17.9897 16.3949 20.7103 452.549 136.202 -7.51748 151.03 -1112.13 ENERGY: 2582500 6488.0655 12132.7053 4981.6322 239.4634 -113857.6777 1319.4494 1.6222 0.0000 35097.7493 -53596.9904 307.5047 -88694.7397 -53417.5920 307.7128 -12244.8750 -75.7576 454809.2634 12.7053 11.3039 SMD 2582600 -27.4671 -1.89565 -20.6661 0 -0 15.1555 PRESSURE: 2582600 -11288.5 238.086 -667.636 238.086 -11734.7 346.47 -686.131 351.275 -13614.3 GPRESSURE: 2582600 766.769 337.042 -398.893 236.782 421.067 338.174 -351.582 333.255 -1041.7 PRESSAVG: 2582600 691.024 37.0898 -108.066 37.0898 390.892 118.146 -134.689 123.084 -1053.2 GPRESSAVG: 2582600 693.934 43.7078 -110.391 40.3176 400.607 119.584 -131.05 114.636 -1049.48 ENERGY: 2582600 6435.2758 12031.9181 5031.0599 274.8438 -113574.1532 1153.8653 0.9917 0.0000 35127.0582 -53519.1403 307.7614 -88646.1985 -53334.5375 307.8550 -12212.5113 48.7138 455205.7535 9.5708 15.0193 SMD 2582700 -27.7109 -1.81692 -20.7834 0 -0 23.2367 PRESSURE: 2582700 -11491.5 185.708 -10.1131 185.708 -12386.6 179.956 -24.4682 185.773 -13201.5 GPRESSURE: 2582700 585.936 87.6729 98.0116 296.009 -147.651 103.234 83.531 139.103 -935.857 PRESSAVG: 2582700 582.171 -59.0278 23.2676 -59.0278 404.135 132.297 10.0654 136.315 -1098.47 GPRESSAVG: 2582700 581.043 -53.9573 25.0513 -64.795 399.303 130.357 5.04721 138.792 -1095.39 ENERGY: 2582700 6374.0089 12238.6071 5029.9374 232.8143 -113754.6633 1301.7518 1.5633 0.0000 35140.0480 -53435.9326 307.8752 -88575.9806 -53244.9952 307.3698 -12359.8627 -165.8575 455037.0811 -37.3864 -38.3481 SMD 2582800 -27.5057 -2.02748 -20.8357 0 -0 26.7973 PRESSURE: 2582800 -11238.3 -347.879 41.1978 -347.879 -11854.5 9.44428 8.06553 23.3198 -12894.2 GPRESSURE: 2582800 1096.84 -317.458 95.3627 -205.032 635.772 -107.541 105.191 312.907 -581.904 PRESSAVG: 2582800 691.606 21.6805 -30.8107 21.6805 304.197 51.93 -58.7027 66.5489 -850.588 GPRESSAVG: 2582800 691.848 21.3901 -34.2697 16.838 307.98 56.6281 -59.5328 57.1049 -864.627 ENERGY: 2582800 6322.2111 12222.9969 4981.7900 249.2806 -113781.4558 1450.7098 1.5462 0.0000 35119.5401 -53433.3811 307.6956 -88552.9212 -53250.7157 309.1115 -11995.6698 383.5710 455097.5913 48.4049 45.0669 SMD 2582900 -27.7788 -2.09753 -20.8376 0 -0 26.8608 PRESSURE: 2582900 -11434.4 -108.635 -134.093 -108.635 -11749.2 -25.5646 -152.199 -13.9185 -12701.4 GPRESSURE: 2582900 682.256 -19.7548 37.2296 -33.7331 629.792 44.9373 -7.62218 101.589 -690.248 PRESSAVG: 2582900 634.982 -98.5284 -14.6331 -98.5284 346.66 -2.83818 -42.4817 11.1455 -954.925 GPRESSAVG: 2582900 638.668 -112.74 -14.9988 -88.4516 339.723 -7.5563 -33.678 29.4294 -948.788 ENERGY: 2582900 6351.9117 12235.3183 4999.7700 254.0654 -113681.4335 1331.0205 1.5182 0.0000 35123.5059 -53384.3236 307.7303 -88507.8295 -53201.6116 308.9931 -11961.6748 207.2666 455865.7465 8.9056 9.8678 SMD 2583000 -27.726 -2.4163 -20.5167 0 -0 4.49776 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2583000 -11595.5 161.619 22.2067 161.619 -11588.2 333.601 -8.01251 338.046 -13166.3 GPRESSURE: 2583000 587.851 16.5421 206.263 212.866 589.083 234.644 77.6439 285.952 -990.779 PRESSAVG: 2583000 677.716 -34.3285 -65.1099 -34.3285 350.062 90.833 -91.4733 97.2541 -1016.62 GPRESSAVG: 2583000 677.515 -20.4604 -67.1109 -46.4644 356.576 89.4103 -95.3226 89.9126 -1011.88 TIMING: 2583000 CPU: 60091.4, 0.0231961/step Wall: 60091.4, 0.0231961/step, 22.0169 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2583000 6370.6626 12187.9216 5029.9741 251.8677 -113644.1350 1316.1056 2.3254 0.0000 35130.7767 -53354.5013 307.7940 -88485.2780 -53174.6068 308.8052 -12116.6605 62.0513 453696.9353 3.7194 7.4040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2583000 WRITING COORDINATES TO DCD FILE AT STEP 2583000 WRITING COORDINATES TO RESTART FILE AT STEP 2583000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2583000 FINISHED WRITING RESTART VELOCITIES SMD 2583100 -27.5688 -2.05236 -20.424 0 0 -2.01707 PRESSURE: 2583100 -11850.9 -168.495 278.396 -168.495 -11503.9 24.9163 249.367 31.6537 -13009 GPRESSURE: 2583100 391.529 -156.035 228.212 -163.605 683.06 -45.3172 326.057 114.344 -829.531 PRESSAVG: 2583100 601.223 8.44801 -19.5714 8.448 432.934 0.35451 -49.1977 7.7449 -970.093 GPRESSAVG: 2583100 597.558 -3.62339 -19.26 23.5281 426.085 5.78106 -55.6668 6.23779 -970.824 ENERGY: 2583100 6422.6475 12182.3015 5028.6153 239.4273 -113481.5960 1123.6681 1.8734 0.0000 35082.4566 -53400.6063 307.3707 -88483.0629 -53219.5776 307.8554 -12121.2354 81.6862 454624.9078 21.3544 17.6062 SMD 2583200 -27.4895 -1.68693 -20.1509 0 0 -21.0563 PRESSURE: 2583200 -12269.8 -248.227 19.2258 -248.227 -12090.2 -173.348 -3.3888 -162.391 -13296.7 GPRESSURE: 2583200 240.769 -96.5333 221.321 -136.065 413.275 -29.484 14.8835 -122.602 -1147.16 PRESSAVG: 2583200 569.166 18.3541 5.40062 18.3541 377.274 43.5626 -22.8192 51.1354 -1007.98 GPRESSAVG: 2583200 572.461 17.8621 11.7199 5.14601 389.527 45.2153 -26.2575 42.0356 -1016.36 ENERGY: 2583200 6414.5653 12171.8667 5023.9441 228.3036 -113611.5174 1195.2360 1.8315 0.0000 35252.3860 -53323.3842 308.8595 -88575.7702 -53139.1076 308.1491 -12552.2257 -164.3727 455491.1936 -20.5138 -18.1251 SMD 2583300 -27.297 -1.59426 -20.3518 0 0 -7.16737 PRESSURE: 2583300 -11725.4 -393.286 -279.295 -393.286 -11609.5 220.629 -308.053 231.142 -13393 GPRESSURE: 2583300 476.511 -251.055 -284.804 -351.078 562.256 277.772 -290.627 309.373 -1299.32 PRESSAVG: 2583300 482.219 -49.8509 -62.763 -49.8509 550.738 168.828 -75.3337 174.702 -978.064 GPRESSAVG: 2583300 480.668 -50.9664 -58.6438 -46.3365 544.968 167.538 -76.6473 178.888 -968.467 ENERGY: 2583300 6456.2293 12171.5038 5043.5151 242.9038 -113462.0161 1176.7921 2.3156 0.0000 35028.1922 -53340.5641 306.8952 -88368.7563 -53152.5227 307.8573 -12242.6257 -86.8517 455675.9215 18.2978 19.0565 SMD 2583400 -27.3103 -1.14503 -20.6337 0 -0 12.3492 PRESSURE: 2583400 -11462.5 -135.813 111.302 -135.813 -11806.2 85.9491 108.324 79.6921 -13311.6 GPRESSURE: 2583400 905.269 23.1528 110.239 -95.8712 378.804 131.704 -3.31904 58.0786 -1080.35 PRESSAVG: 2583400 630.784 -110.465 49.2234 -110.465 511.601 103.433 34.7451 106.002 -1117.9 GPRESSAVG: 2583400 627.624 -113.5 35.4227 -102.37 501.055 105.858 44.3804 109.623 -1111.67 ENERGY: 2583400 6420.7831 12251.7144 4950.6752 236.9671 -113878.9687 1421.7233 2.6211 0.0000 35303.9510 -53290.5334 309.3113 -88594.4844 -53102.3770 309.0839 -12193.4330 67.9078 454995.4338 8.1621 5.6699 SMD 2583500 -27.2846 -1.41588 -20.7437 0 -0 19.9217 PRESSURE: 2583500 -11188.7 -525.426 198.486 -525.426 -11625.3 467.345 176.23 474.128 -12688.9 GPRESSURE: 2583500 1017.83 -190.013 319.096 -263.239 642.763 292.718 125.428 382.848 -700.695 PRESSAVG: 2583500 683.161 -107.047 31.1066 -107.047 488.413 107.969 11.7595 111.801 -1121.51 GPRESSAVG: 2583500 681.585 -91.8733 40.2322 -110.416 494.583 99.4382 11.9284 113.341 -1134.85 ENERGY: 2583500 6433.5582 12273.3738 4961.4990 252.1433 -113422.2382 1214.6721 3.7333 0.0000 34993.5141 -53289.7444 306.5914 -88283.2585 -53102.2274 308.7353 -11834.3045 319.9662 455056.5073 16.6876 13.7716 SMD 2583600 -27.3111 -1.42428 -20.8505 0 -0 27.2693 PRESSURE: 2583600 -11898.9 -483.014 -158.761 -483.014 -11726.1 376.519 -188.302 381.457 -13188 GPRESSURE: 2583600 335.562 -187.395 -88.56 -100.085 88.5489 240.075 -131.743 258.376 -1182.22 PRESSAVG: 2583600 654.776 -82.3784 91.6317 -82.3784 392.738 233.721 67.7341 240.286 -1022.89 GPRESSAVG: 2583600 654.817 -93.042 92.3384 -80.4335 393.384 226.255 76.7956 236.879 -1018.67 ENERGY: 2583600 6332.8736 12202.8212 4958.6407 241.4625 -113252.4731 1045.5075 2.6179 0.0000 35123.8704 -53344.6793 307.7335 -88468.5496 -53161.8845 307.6535 -12270.9637 -252.7021 455858.7607 8.2065 9.8428 SMD 2583700 -27.1555 -1.38553 -20.6294 0 -0 11.8367 PRESSURE: 2583700 -11384.3 -347.731 70.8082 -347.731 -11880.5 602.568 52.2876 612.49 -13269.5 GPRESSURE: 2583700 585.009 -61.4845 203.733 98.1584 394.911 291.807 201.011 389.799 -1096.09 PRESSAVG: 2583700 639.874 -135.742 142.939 -135.742 419.91 214.096 115.051 224.089 -1062.86 GPRESSAVG: 2583700 643.852 -124.818 140.4 -135.322 430.993 227.675 100.261 222.581 -1060.54 ENERGY: 2583700 6355.6844 12217.1071 5040.2228 242.6810 -113460.4245 1174.6705 2.4794 0.0000 35131.4660 -53296.1133 307.8001 -88427.5793 -53100.5436 308.1078 -12178.0733 -38.7221 456529.3246 -1.0248 4.7694 SMD 2583800 -27.3985 -1.53304 -20.3333 0 0 -8.80295 PRESSURE: 2583800 -12096.1 -452.893 -219.646 -452.893 -12474.7 633.018 -216.154 645.808 -14367.9 GPRESSURE: 2583800 290.374 -33.4296 2.7202 -123.955 51.2394 419.869 -100.484 418.07 -1756.58 PRESSAVG: 2583800 645.826 -26.6092 18.9995 -26.6092 485.473 201.357 13.3622 211.95 -1064.95 GPRESSAVG: 2583800 651.429 -29.9506 21.8694 -25.1814 487.41 199.593 16.2054 210.05 -1068.88 ENERGY: 2583800 6450.7153 12236.5186 4987.7814 228.7406 -113522.7409 1035.6539 0.9162 0.0000 35386.7021 -53195.7128 310.0363 -88582.4150 -53012.1548 308.9174 -12979.5584 -471.6546 456534.9607 22.1154 23.3191 SMD 2583900 -27.4826 -1.8189 -20.171 0 0 -20.1485 PRESSURE: 2583900 -11871.3 -346.815 -242.572 -346.815 -11794.2 3.71043 -241.933 12.2567 -13098.3 GPRESSURE: 2583900 581.784 -329.316 -231.35 44.1808 837.807 -68.7155 -68.3975 33.5079 -699.138 PRESSAVG: 2583900 592.988 -100.306 -85.6213 -100.306 518.932 100.528 -77.0802 106.508 -1118.62 GPRESSAVG: 2583900 594.26 -103.947 -88.1567 -94.7242 514.829 98.6146 -75.1105 115.769 -1126.8 ENERGY: 2583900 6464.0766 12225.3672 4952.8939 243.5110 -113717.2938 1387.9797 1.1371 0.0000 35322.7082 -53119.6199 309.4756 -88442.3282 -52940.4423 309.8256 -12254.5895 240.1510 455811.3387 -2.2345 -5.9045 SMD 2584000 -27.6207 -2.21726 -20.2287 0 0 -16.2115 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2584000 -12086.3 -33.5135 117.194 -33.5135 -12465.4 -89.761 117.991 -78.9754 -13591.6 GPRESSURE: 2584000 307.199 25.5255 159.839 -40.1479 -64.4792 -26.7259 177.778 4.17608 -1517.65 PRESSAVG: 2584000 494.938 -102.961 120.686 -102.961 514.582 67.5243 121.967 76.6201 -968.399 GPRESSAVG: 2584000 488.994 -101.191 116.858 -107.794 504.797 65.4285 115.657 68.5718 -971.027 TIMING: 2584000 CPU: 60114.6, 0.0231694/step Wall: 60114.6, 0.0231694/step, 21.9851 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2584000 6414.2381 12284.4300 4964.9588 269.0411 -113576.7034 1125.5279 0.8225 0.0000 35477.3513 -53040.3337 310.8305 -88517.6850 -52858.8016 310.5266 -12714.4250 -424.9755 456618.6425 13.7068 7.5877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2584000 WRITING COORDINATES TO DCD FILE AT STEP 2584000 WRITING COORDINATES TO RESTART FILE AT STEP 2584000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2584000 FINISHED WRITING RESTART VELOCITIES SMD 2584100 -27.7543 -2.19972 -20.8307 0 -0 25.5467 PRESSURE: 2584100 -12016.2 -163.08 -53.8435 -163.08 -11349.2 158.323 -52.8848 166.647 -13208.6 GPRESSURE: 2584100 486.929 -40.9784 161.263 91.3869 1065.28 160.384 82.2102 45.4376 -1102.01 PRESSAVG: 2584100 490.434 -26.2017 36.9194 -26.2017 539.876 61.7162 38.1845 70.8221 -1048.64 GPRESSAVG: 2584100 494.452 -22.1032 43.483 -26.6127 534.816 69.92 37.5631 72.582 -1039.81 ENERGY: 2584100 6384.9117 12225.0986 4985.4308 228.1697 -113483.7153 1341.9909 1.7992 0.0000 35324.7894 -52991.5250 309.4938 -88316.3145 -52801.0403 310.1516 -12191.3503 150.0647 456088.8019 -6.1106 -3.5143 SMD 2584200 -27.5804 -2.26944 -21.1705 0 -0 49.0878 PRESSURE: 2584200 -11303.7 63.7172 132.255 63.7172 -11771.8 153.63 127.529 160.198 -12640.2 GPRESSURE: 2584200 737.323 243.501 61.5419 78.5568 471.561 188.153 -33.1362 127.188 -657.859 PRESSAVG: 2584200 539.512 -50.0322 29.8868 -50.0322 558.51 -34.4273 27.0417 -27.614 -1040.1 GPRESSAVG: 2584200 532.145 -52.4504 28.9448 -49.4852 564.721 -33.9965 38.4672 -24.7843 -1041.65 ENERGY: 2584200 6407.8715 12176.9652 4969.4551 240.5219 -113286.4152 1300.6881 1.3154 0.0000 35270.2920 -52919.3061 309.0164 -88189.5981 -52739.3081 309.6990 -11905.2260 183.6749 455850.4238 19.3065 18.4057 LDB: ============= START OF LOAD BALANCING ============== 60163.6 LDB: ============== END OF LOAD BALANCING =============== 60163.6 SMD 2584300 -27.2941 -2.3789 -21.0801 0 -0 42.7382 PRESSURE: 2584300 -11700.6 -260.038 -67.4077 -260.038 -11276.4 -252.979 -64.1869 -238.258 -12543.9 GPRESSURE: 2584300 528.377 -28.9542 71.9789 -128.66 663.731 -162.63 179.529 -219.62 -509.395 PRESSAVG: 2584300 606.016 0.921609 22.8754 0.921609 462.56 62.8137 21.7273 70.7438 -1123.16 GPRESSAVG: 2584300 603.049 -1.09224 14.1399 3.88742 459.297 54.6319 11.6129 77.9331 -1115.16 ENERGY: 2584300 6391.1209 12401.9446 4999.5135 241.9055 -113576.2562 1173.4181 1.0956 0.0000 35305.4841 -53061.7740 309.3247 -88367.2581 -52880.5392 309.8132 -11840.3025 227.5712 454895.7014 -18.1957 -17.6059 LDB: ============= START OF LOAD BALANCING ============== 60165.9 LDB: TIME 60165.9 LOAD: AVG 1.54161 MAX 1.59312 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25788 LDB: TIME 60165.9 LOAD: AVG 1.54161 MAX 1.59312 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25788 LDB: ============== END OF LOAD BALANCING =============== 60165.9 SMD 2584400 -27.2942 -2.34145 -20.7382 0 -0 18.9122 PRESSURE: 2584400 -11138.3 -106.665 -229.935 -106.665 -11024.4 -124.95 -220.303 -115.507 -12678.9 GPRESSURE: 2584400 815.562 -93.4809 -193.303 57.552 835.652 -152.021 -16.8256 -248.142 -614.619 PRESSAVG: 2584400 650.012 70.6437 -13.103 70.6437 474.352 23.97 -4.20657 36.8673 -1081.37 GPRESSAVG: 2584400 655.434 58.2063 -0.662697 71.748 488.516 31.2964 5.27859 19.2374 -1082.23 ENERGY: 2584400 6313.1513 12262.0477 5052.3167 241.6402 -113556.2484 1298.5311 0.7192 0.0000 35252.6398 -53135.2024 308.8617 -88387.8422 -52943.5971 309.7892 -11613.8884 345.5318 454670.1777 14.3327 20.5741 SMD 2584500 -27.4725 -1.56629 -20.8655 0 -0 27.6875 PRESSURE: 2584500 -12140.6 -194.472 -395.936 -194.472 -12159.4 260.023 -373.135 260.986 -13112.8 GPRESSURE: 2584500 106.744 -123.383 -208.462 -44.9367 49.1308 241.891 -254.632 283.528 -1270.53 PRESSAVG: 2584500 572.721 -72.2899 19.2147 -72.2899 471.883 114.15 31.2032 121.757 -1090.28 GPRESSAVG: 2584500 585.132 -66.4312 7.09129 -78.5318 470.609 109.847 25.1467 128.454 -1096.19 ENERGY: 2584500 6372.7460 12316.2732 5080.2242 249.8693 -113441.9231 963.7745 0.3888 0.0000 35246.2602 -53212.3869 308.8058 -88458.6471 -53027.1840 309.1565 -12470.9461 -371.5532 455234.1946 -15.2247 -13.4829 SMD 2584600 -27.1048 -1.22152 -20.8212 0 -0 24.538 PRESSURE: 2584600 -11813.3 -276.174 194.943 -276.174 -11663 336.575 202.805 339.915 -13494.5 GPRESSURE: 2584600 716.259 -305.087 107.206 -114.31 607.633 264.785 -5.27482 380.426 -1128.28 PRESSAVG: 2584600 696.517 -133.744 8.01403 -133.744 503.694 145.56 25.1417 144.979 -1116.38 GPRESSAVG: 2584600 690.615 -122.156 9.63887 -132.745 502.214 142.58 21.5086 151.778 -1111.11 ENERGY: 2584600 6293.7774 12257.8102 5012.5349 245.9469 -113444.1534 1361.3525 0.6775 0.0000 35160.3664 -53111.6875 308.0533 -88272.0539 -52919.4839 309.6694 -12323.5773 65.2054 455351.8255 27.9424 27.2386 SMD 2584700 -26.9822 -1.15815 -20.9059 0 -0 30.3562 PRESSURE: 2584700 -12125.2 -265.419 144.224 -265.419 -12192.7 261.72 148.131 263.557 -13586.3 GPRESSURE: 2584700 244.127 -31.5811 4.55489 -132.241 188.941 163.95 -39.4135 150.1 -1731.82 PRESSAVG: 2584700 618.903 -121 66.7298 -121 518.496 98.4481 76.907 93.6568 -1135.94 GPRESSAVG: 2584700 612.819 -126.449 73.5948 -122.271 511.805 109.666 73.4018 85.4158 -1137.95 ENERGY: 2584700 6329.3566 12218.8381 4988.1756 259.9240 -113413.6326 1264.1231 0.1750 0.0000 35209.3191 -53143.7211 308.4822 -88353.0402 -52955.6712 309.6011 -12634.7478 -432.9166 457035.5905 0.4857 -4.4420 SMD 2584800 -26.9611 -1.21329 -20.52 0 -0 3.47236 PRESSURE: 2584800 -11969.7 -449.113 -49.3229 -449.113 -11555.6 111.593 -52.9994 113.922 -12781.7 GPRESSURE: 2584800 390.804 -105.004 -207.995 -202.16 742.452 209.165 -144.925 172.191 -670.502 PRESSAVG: 2584800 541.633 -72.605 14.4462 -72.605 565.929 112.146 14.3427 117.001 -1048.08 GPRESSAVG: 2584800 539.718 -72.8227 15.1294 -73.2726 567.726 103.496 18.6836 124.038 -1052.33 ENERGY: 2584800 6358.3587 12218.5173 5029.7580 261.5020 -113736.0109 1463.1189 0.5787 0.0000 35262.4991 -53141.6782 308.9481 -88404.1773 -52950.6249 309.1360 -12102.3187 154.2515 455884.3888 19.8264 18.3713 SMD 2584900 -27.2589 -1.35417 -20.4542 0 0 -1.16427 PRESSURE: 2584900 -11656.2 -480.786 82.3303 -480.786 -11373.3 397.13 78.2194 398.266 -12838.3 GPRESSURE: 2584900 845.534 -332.724 -140.641 -304.088 796.377 352.92 -78.9158 159.366 -789.76 PRESSAVG: 2584900 532.354 -163.644 7.39884 -163.644 599.079 9.42186 1.10289 10.0799 -1211.35 GPRESSAVG: 2584900 540.346 -159.201 4.24183 -170.368 600.949 11.4963 -6.3744 11.5808 -1205.45 ENERGY: 2584900 6321.5279 12269.4741 4984.2029 266.2580 -113685.7729 1307.4259 0.8148 0.0000 35343.0388 -53193.0305 309.6537 -88536.0693 -53010.3423 308.9281 -11955.9356 284.0505 455507.6444 -26.6404 -21.3851 SMD 2585000 -27.1134 -1.34716 -20.7943 0 -0 22.3911 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2585000 -12018.5 -182.196 290.676 -182.196 -11374 -148.758 277.68 -140.952 -13611.2 GPRESSURE: 2585000 372.666 0.956716 426.526 -71.1703 466.839 165.765 149.545 -119.338 -1381.79 PRESSAVG: 2585000 523.244 -189.642 34.1361 -189.642 550.989 111.968 22.1239 122.247 -1046.69 GPRESSAVG: 2585000 515.504 -192.736 31.6216 -181.345 548.063 122.917 40.0598 113.778 -1049.07 TIMING: 2585000 CPU: 60137.7, 0.0231104/step Wall: 60137.7, 0.0231104/step, 21.9228 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2585000 6434.4231 12211.3616 4945.5431 264.7387 -113355.7561 1186.6841 1.3726 0.0000 35208.9825 -53102.6505 308.4792 -88311.6329 -52926.3538 309.5669 -12334.5362 -180.7632 455578.9572 9.1803 4.8318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2585000 WRITING COORDINATES TO DCD FILE AT STEP 2585000 WRITING COORDINATES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART VELOCITIES SMD 2585100 -26.8697 -1.20511 -20.4892 0 -0 1.12823 PRESSURE: 2585100 -11729.7 -237.822 211.248 -237.822 -11206.9 166.439 204.311 169.368 -13346.8 GPRESSURE: 2585100 765.218 78.394 95.3504 -29.4615 1130.87 78.9479 202.729 408.219 -861.736 PRESSAVG: 2585100 476.156 -106.6 122.679 -106.6 533.013 119.707 112.5 123.789 -1066.13 GPRESSAVG: 2585100 481.655 -112.784 127.824 -98.108 526.234 105.872 94.9602 130.199 -1057.81 ENERGY: 2585100 6423.2954 12298.7103 5003.1730 248.9060 -113475.7044 1165.4714 1.7417 0.0000 35179.9608 -53154.4459 308.2249 -88334.4067 -52976.8590 309.5424 -12094.4709 344.7827 453911.5936 -18.9859 -16.6395 SMD 2585200 -26.903 -0.760678 -20.3437 0 0 -9.05637 PRESSURE: 2585200 -11973.5 -606.461 77.3054 -606.461 -11777.7 47.2014 83.7165 22.8541 -13501.5 GPRESSURE: 2585200 551.346 -304.049 139.972 -157.285 375.841 22.0826 49.6195 76.7385 -1456.36 PRESSAVG: 2585200 601.533 -104.68 104.152 -104.68 520.086 86.1885 98.0011 78.3198 -1037.12 GPRESSAVG: 2585200 597.06 -100.214 97.4438 -114.96 525.564 84.0224 104.706 74.9209 -1036.17 ENERGY: 2585200 6441.9671 12240.6788 5065.0624 252.6204 -113274.8758 980.0239 2.5186 0.0000 35137.8175 -53154.1870 307.8557 -88292.0045 -52971.8070 308.5082 -12417.5728 -176.3905 454501.6480 28.1659 28.8197 SMD 2585300 -27.1318 -1.42392 -20.2216 0 0 -17.6064 PRESSURE: 2585300 -11947.2 -186.396 229.564 -186.396 -11651.5 79.2919 209.357 72.8752 -12968.9 GPRESSURE: 2585300 593.003 -136.858 322.52 10.1986 656.517 -179.128 244.585 129.692 -704.476 PRESSAVG: 2585300 584.967 -191.457 85.5156 -191.457 458.676 63.2084 77.1835 54.8179 -997.449 GPRESSAVG: 2585300 588.86 -188.196 85.9172 -190.199 462.855 69.3947 85.2323 53.6162 -1009.3 ENERGY: 2585300 6381.7094 12170.2344 5066.3808 258.9201 -113813.7219 1484.5000 1.9950 0.0000 35307.2524 -53142.7296 309.3402 -88449.9821 -52957.3289 308.3219 -12189.2074 181.6814 455117.3151 15.3980 14.1371 SMD 2585400 -27.3271 -1.5354 -20.3298 0 0 -10.1563 PRESSURE: 2585400 -11838.4 -311.936 203.159 -311.936 -11612.8 -55.4922 198.385 -74.1627 -13199.5 GPRESSURE: 2585400 357.156 -154.284 181.302 -123.261 440.308 78.4116 244.671 -53.4065 -1092.59 PRESSAVG: 2585400 616.776 -147.73 150.853 -147.73 508.858 -10.5255 133.181 -20.1184 -1123.55 GPRESSAVG: 2585400 612.388 -144.051 154.521 -144.084 510.633 0.680942 129.686 -26.8874 -1119.89 ENERGY: 2585400 6284.0346 12327.4124 5002.9094 237.9151 -113511.4694 1097.3929 1.7985 0.0000 35341.4973 -53218.5092 309.6402 -88560.0065 -53022.8850 309.5978 -12216.8822 -98.3742 455473.4051 0.6946 1.0432 SMD 2585500 -27.1669 -1.36 -20.365 0 0 -7.78146 PRESSURE: 2585500 -11712.8 -120.752 -41.1013 -120.752 -11808.3 16.4576 -50.3671 -5.35061 -13178.6 GPRESSURE: 2585500 645.054 82.5149 -98.0304 -76.1941 547.205 114.494 35.1148 20.7871 -1038.44 PRESSAVG: 2585500 551.717 -213.411 134.4 -213.411 486.613 -79.6698 125.726 -99.5719 -1062.68 GPRESSAVG: 2585500 555.291 -212.976 146.497 -208.631 482.598 -89.915 114.263 -91.8693 -1065.78 ENERGY: 2585500 6357.5354 12306.3475 4979.2524 245.2152 -113715.7606 1362.4366 2.0596 0.0000 35255.5689 -53207.3450 308.8874 -88462.9140 -53015.9866 309.2367 -12233.2067 51.2741 454915.7035 -8.1160 -9.2962 SMD 2585600 -27.2505 -1.54053 -20.607 0 -0 8.96419 PRESSURE: 2585600 -11590.6 -129.689 -57.5927 -129.689 -11854.8 -217.99 -68.0091 -225.052 -12991.5 GPRESSURE: 2585600 581.067 -33.1115 118.091 35.9963 583.236 -110.38 67.008 -60.5493 -955.87 PRESSAVG: 2585600 591.36 -86.9231 33.9241 -86.9231 533.375 -33.7173 29.3826 -53.3507 -1069.14 GPRESSAVG: 2585600 589.243 -90.2665 13.7085 -98.9856 534.413 -27.5446 35.3703 -52.0906 -1065.15 ENERGY: 2585600 6413.2496 12272.9802 5025.9765 252.9144 -113378.5369 1158.6536 1.3104 0.0000 35051.0663 -53202.3859 307.0956 -88253.4521 -53012.7215 309.0614 -12145.6270 69.4779 454986.7929 18.5306 19.5003 SMD 2585700 -27.4529 -1.88071 -20.4056 0 0 -5.10296 PRESSURE: 2585700 -11216.4 -594.831 56.8416 -594.831 -11871.7 -208.111 50.3474 -208.819 -13160.1 GPRESSURE: 2585700 726.035 -238.324 205.051 -322.821 430.101 -88.2725 42.4316 -55.4531 -985.438 PRESSAVG: 2585700 559.487 -202.725 105.136 -202.725 511.75 -30.5873 97.8076 -30.3129 -1071.58 GPRESSAVG: 2585700 559.446 -203.179 108.904 -202.433 510.679 -38.2878 99.1466 -29.3466 -1073.57 ENERGY: 2585700 6315.0690 12293.5610 4979.2556 239.1086 -113652.7571 1358.9215 0.9851 0.0000 35353.6506 -53112.2058 309.7467 -88465.8564 -52927.0074 309.3475 -12082.7012 56.8994 455391.7587 -0.1143 -1.1491 SMD 2585800 -27.19 -1.75732 -20.8548 0 -0 26.0386 PRESSURE: 2585800 -11580.8 -565.511 -23.3297 -565.511 -11748.7 -305.234 -26.3149 -301.93 -13078.2 GPRESSURE: 2585800 561.409 -273.188 -57.5897 -268.031 569.537 -265.083 -66.3674 -324.979 -1112.36 PRESSAVG: 2585800 625.823 -221.934 33.264 -221.934 414.701 61.2925 37.4682 59.9263 -1064.94 GPRESSAVG: 2585800 622.069 -216.853 28.5888 -220.622 420.137 62.0692 44.853 67.1616 -1064.86 ENERGY: 2585800 6413.2639 12282.4125 4917.3748 250.5923 -113384.6799 1279.9392 1.2128 0.0000 35180.6961 -53059.1883 308.2314 -88239.8844 -52878.6688 308.9322 -12135.9018 6.1968 456091.5824 -8.1375 -7.5519 SMD 2585900 -26.8857 -1.78321 -20.7328 0 -0 17.4925 PRESSURE: 2585900 -10995.4 -514.794 335.78 -514.794 -12052.9 -16.9266 342.404 -17.346 -12986.4 GPRESSURE: 2585900 1131.93 -350.403 239.276 -485.526 418.356 -122.207 178.101 5.89351 -1038.48 PRESSAVG: 2585900 603.243 -307.375 135.018 -307.375 486.144 13.2376 137.815 13.1518 -1107.89 GPRESSAVG: 2585900 610.757 -302.052 143.312 -309.465 482.501 10.4843 127.162 5.22569 -1106.16 ENERGY: 2585900 6359.3370 12248.1622 4974.3843 281.2025 -113570.5354 1383.9524 1.2190 0.0000 35157.1445 -53165.1334 308.0250 -88322.2780 -52983.4120 308.2796 -12011.5806 170.6023 455959.9017 -6.1675 -4.2999 SMD 2586000 -27.3154 -1.96011 -20.374 0 0 -7.5057 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2586000 -11189.1 -508.965 31.3466 -508.965 -12552.8 141.783 47.7033 146.852 -13379.4 GPRESSURE: 2586000 719.859 -432.95 176.138 -227.627 265.423 151.053 254.223 190.393 -1383.24 PRESSAVG: 2586000 717.719 -228.716 19.371 -228.716 466.21 121.143 32.1669 124.676 -1192.82 GPRESSAVG: 2586000 710.788 -243.734 19.913 -225.607 477.249 127.999 27.464 126.792 -1190.65 TIMING: 2586000 CPU: 60160.9, 0.0231978/step Wall: 60160.9, 0.0231978/step, 21.9993 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2586000 6393.7480 12161.1797 4994.4170 245.0604 -113616.2650 1438.4114 1.9466 0.0000 35262.5436 -53118.9583 308.9485 -88381.5019 -52932.6720 309.0132 -12373.7828 -132.6537 455469.2804 -2.9641 -0.8701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2586000 WRITING COORDINATES TO DCD FILE AT STEP 2586000 WRITING COORDINATES TO RESTART FILE AT STEP 2586000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2586000 FINISHED WRITING RESTART VELOCITIES SMD 2586100 -27.6154 -1.72147 -20.2274 0 0 -17.7563 PRESSURE: 2586100 -11221.1 -338.226 170.62 -338.226 -11832 17.5307 216.595 -1.02039 -13012.2 GPRESSURE: 2586100 1032.02 -360.78 -67.1989 -288.64 923.997 68.3579 130.242 175.177 -785.503 PRESSAVG: 2586100 751.994 -299.06 -6.85715 -299.06 449.027 132.908 16.5194 130.307 -1139.2 GPRESSAVG: 2586100 748.641 -293.014 -7.34676 -294.283 435.57 124.792 13.7419 136.896 -1138.64 ENERGY: 2586100 6329.8049 12180.4461 4968.0940 241.4591 -113833.4012 1571.3943 1.9329 0.0000 35417.3431 -53122.9268 310.3047 -88540.2699 -52939.3729 309.3596 -12021.7567 390.1702 455075.3282 20.6054 15.1911 SMD 2586200 -26.7867 -1.46704 -20.9727 0 -0 33.9546 PRESSURE: 2586200 -11587.6 -202.448 -220.491 -202.448 -12112.4 185.947 -209.667 177.145 -13272.6 GPRESSURE: 2586200 536.503 -74.7677 -168.759 34.6825 151.297 234.736 -82.9699 138.225 -1290.9 PRESSAVG: 2586200 663.633 -134.758 -25.8215 -134.758 436.933 191.933 -9.38258 182.724 -1159.72 GPRESSAVG: 2586200 665.928 -141.431 -25.5071 -133.777 436.689 191.2 -1.23168 180.641 -1162.7 ENERGY: 2586200 6347.1771 12224.1375 4970.2546 250.2260 -113329.1832 1125.9024 1.6430 0.0000 35316.1138 -53093.7288 309.4178 -88409.8426 -52908.0876 309.5318 -12324.2069 -201.0325 456468.4472 -19.7190 -20.0277 SMD 2586300 -26.6071 -1.28455 -20.8751 0 -0 27.1007 PRESSURE: 2586300 -11133.7 -157.344 258.17 -157.344 -11622.9 609.573 271.534 592.449 -13513.7 GPRESSURE: 2586300 957.813 -11.666 324.256 -42.5285 487.141 341.119 234.368 270.003 -1295.69 PRESSAVG: 2586300 684.714 -159.915 184.941 -159.915 419.802 172.761 198.012 159.116 -1104.72 GPRESSAVG: 2586300 684.124 -143.268 186.703 -167.43 418.695 174.366 210.036 149.468 -1099.85 ENERGY: 2586300 6393.8075 12238.3394 5008.5063 265.9964 -113486.5911 1256.4271 2.1137 0.0000 35278.7245 -53042.6761 309.0902 -88321.4006 -52853.6879 309.1246 -12090.0970 49.7537 455325.0080 -0.0676 0.9911 SMD 2586400 -27.3528 -1.43886 -20.552 0 -0 4.58579 PRESSURE: 2586400 -11602.5 -42.8628 -82.4218 -42.8628 -11583.4 255.534 -59.0331 243.313 -13339.3 GPRESSURE: 2586400 744.244 -80.5215 -44.372 67.3001 417.954 -56.0182 -22.6653 151.107 -1158.86 PRESSAVG: 2586400 771.38 -110.892 80.2855 -110.892 508.012 180.173 112.561 154.253 -1212.36 GPRESSAVG: 2586400 779.145 -117.215 76.9262 -109.183 510.21 184.154 99.0889 159.465 -1222.75 ENERGY: 2586400 6304.1914 12344.5091 4980.8776 256.2607 -113641.2480 1350.6242 1.3095 0.0000 35414.0497 -52989.4258 310.2759 -88403.4755 -52805.5599 309.7640 -12175.0366 1.1111 454936.1403 22.3424 22.2003 SMD 2586500 -27.1626 -1.79653 -20.7235 0 -0 16.4307 PRESSURE: 2586500 -11148.4 -142.678 -83.2777 -142.678 -11527.5 169.625 -64.6559 175.208 -13157.6 GPRESSURE: 2586500 815.328 -123.114 61.5539 131.265 513.454 113.647 137.025 255.556 -992.85 PRESSAVG: 2586500 650.522 -109.19 115.95 -109.19 457.333 230.464 132.611 228.901 -1150.01 GPRESSAVG: 2586500 645.915 -115.041 109.597 -108.809 456.911 228.085 133.603 228.486 -1144.22 ENERGY: 2586500 6321.7485 12257.2852 5066.0890 248.5654 -113200.4926 1031.9648 1.5976 0.0000 35262.3531 -53010.8889 308.9468 -88273.2420 -52823.4594 309.5453 -11944.5332 111.9774 455624.3743 -14.0515 -13.7994 SMD 2586600 -27.0255 -1.57244 -20.8679 0 -0 26.3974 PRESSURE: 2586600 -11811.2 -103.597 -98.0833 -103.597 -11664.2 300.871 -93.6237 309.517 -13489.2 GPRESSURE: 2586600 457.564 -115.714 173.618 -24.6234 219.879 108.812 82.183 346.36 -1334.14 PRESSAVG: 2586600 586 -148.882 93.5158 -148.882 630.743 181.615 101.314 190.344 -1218.7 GPRESSAVG: 2586600 586.895 -151.013 94.8397 -151.007 635.295 187.936 113.912 180.545 -1216.23 ENERGY: 2586600 6380.5866 12265.7666 5058.9509 251.8421 -113439.9917 1197.5680 2.2594 0.0000 35400.5911 -52882.4270 310.1580 -88283.0181 -52698.0351 310.4712 -12321.5374 -218.8982 455398.2626 -0.6539 1.9859 SMD 2586700 -27.2266 -1.51399 -20.356 0 0 -9.24263 PRESSURE: 2586700 -11624.6 -59.3208 413.004 -59.3208 -11058.8 182.518 414.034 190.654 -12953.9 GPRESSURE: 2586700 881.247 -33.8394 263.86 45.6516 992.707 191.143 226.42 157.605 -742.301 PRESSAVG: 2586700 509.743 -141.434 134.706 -141.434 609.218 116.406 131.923 124.028 -1144.74 GPRESSAVG: 2586700 513.272 -141.209 132.753 -138.424 605.438 121.778 119.512 119.588 -1139.08 ENERGY: 2586700 6255.3146 12199.9397 5044.2429 227.9040 -113275.8327 1119.6673 0.9597 0.0000 35487.8338 -52939.9708 310.9223 -88427.8046 -52751.4883 310.9543 -11879.0867 377.2177 455484.3547 -8.5928 -6.7916 SMD 2586800 -27.3151 -1.45424 -20.1386 0 0 -24.417 PRESSURE: 2586800 -11786.1 179.699 22.4176 179.699 -12208.6 128.271 40.9367 128.268 -13535.5 GPRESSURE: 2586800 356.435 155.865 -3.32448 25.6377 69.7839 2.50365 -131.561 102.555 -1210.54 PRESSAVG: 2586800 549.962 -117.042 115.505 -117.042 548.73 200.44 133.85 198.103 -1079.96 GPRESSAVG: 2586800 546.604 -112.342 112.381 -116.927 552.893 193.397 134 213.346 -1083.81 ENERGY: 2586800 6364.3828 12246.8481 5056.7139 250.0748 -113241.4178 1028.8061 0.7619 0.0000 35343.5378 -52950.2925 309.6581 -88293.8303 -52763.5887 310.4395 -12510.0758 -261.4397 456152.4001 6.2425 5.2283 SMD 2586900 -26.9845 -1.85984 -19.3691 0 0 -77.9456 PRESSURE: 2586900 -11078.1 -58.9187 352.058 -58.9187 -11933.8 -54.0428 358.483 -49.2884 -13758.2 GPRESSURE: 2586900 798.213 36.5892 329.02 -7.17573 547.954 -45.6177 169.322 15.723 -1268.5 PRESSAVG: 2586900 657.902 -53.684 77.6677 -53.684 506.214 171.388 89.4397 173.436 -1198.91 GPRESSAVG: 2586900 652.345 -50.6269 82.5315 -61.3065 507.26 162.48 79.7958 171.352 -1197.67 ENERGY: 2586900 6484.9508 12177.4984 5051.5514 248.2825 -113316.7633 1021.7880 0.2967 0.0000 35315.9949 -53016.4005 309.4168 -88332.3954 -52830.4986 309.1518 -12256.6773 25.8892 456194.5385 -11.5980 -12.6900 SMD 2587000 -27.313 -1.77996 -18.7081 0 0 -123.942 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2587000 -11556.9 -267.726 257.312 -267.726 -11594.8 202.741 263.126 202.244 -13409.4 GPRESSURE: 2587000 345.78 -278.113 50.5429 -283.612 753.672 159.692 193.501 200.378 -1403.52 PRESSAVG: 2587000 599.764 -103.804 61.3782 -103.804 525.34 115.96 66.4403 118.028 -1160.18 GPRESSAVG: 2587000 609.056 -104.022 57.3094 -101.09 515.776 124.779 83.2566 122.829 -1170.78 TIMING: 2587000 CPU: 60184.2, 0.0233104/step Wall: 60184.2, 0.0233104/step, 22.0995 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2587000 6333.8349 12289.9459 5052.5517 242.1336 -113196.7776 1108.9412 0.8451 0.0000 35198.7217 -52969.8034 308.3893 -88168.5251 -52784.1535 308.6708 -12187.0346 -101.3550 456667.9927 -11.6929 -15.3157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2587000 WRITING COORDINATES TO DCD FILE AT STEP 2587000 WRITING COORDINATES TO RESTART FILE AT STEP 2587000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2587000 FINISHED WRITING RESTART VELOCITIES SMD 2587100 -27.4904 -1.84567 -18.2135 0 0 -158.377 PRESSURE: 2587100 -11568.3 243.551 -141.385 243.551 -11888.1 182.829 -141.734 174.199 -13278.8 GPRESSURE: 2587100 736.673 200.044 -293.825 -11.9123 706.533 214.592 -120.132 228.368 -1097.33 PRESSAVG: 2587100 689.973 -11.1076 95.5308 -11.1076 514.704 137.561 109.218 128.604 -1222.39 GPRESSAVG: 2587100 692.084 -25.6476 105.088 -3.0176 515.563 136.136 108.48 119.251 -1220.72 ENERGY: 2587100 6354.1840 12156.8386 5011.5633 224.3418 -113573.6717 1510.8001 1.5261 0.0000 35390.9218 -52923.4960 310.0732 -88314.4178 -52735.3470 309.7928 -12245.0728 115.2930 454218.0599 -5.9040 -4.3564 SMD 2587200 -27.044 -2.1895 -18.3073 0 0 -151.926 PRESSURE: 2587200 -11550 -191.5 -138.913 -191.5 -11909.7 240.944 -140.728 235.927 -13632.2 GPRESSURE: 2587200 529.014 -220.681 -87.9088 -134.29 458.059 242.488 -39.5369 334.504 -1521.78 PRESSAVG: 2587200 576.133 1.38637 32.2089 1.38637 505.241 184.41 28.8619 177.131 -1011.15 GPRESSAVG: 2587200 574.627 3.05945 34.9746 -3.84313 508.117 181.713 21.9118 183.257 -1015.86 ENERGY: 2587200 6368.4638 12256.9037 5015.9095 260.1025 -113428.0285 1158.2018 1.7810 0.0000 35423.5826 -52943.0835 310.3594 -88366.6661 -52751.8145 310.5921 -12363.9595 -178.2348 455056.6793 23.4085 22.2940 SMD 2587300 -27.3751 -1.66412 -18.4901 0 0 -139.299 PRESSURE: 2587300 -11291 -201.785 271.588 -201.785 -11720 234.024 265.566 233.615 -12966.1 GPRESSURE: 2587300 889.531 -151.084 487.635 -214.574 892.696 241.551 367.877 310.241 -964.359 PRESSAVG: 2587300 549.252 -53.0109 79.4751 -53.0109 633.66 129.548 75.3744 127.742 -1215.89 GPRESSAVG: 2587300 547.377 -53.2304 84.8548 -47.5903 627.315 128.737 78.5509 126.558 -1209.92 ENERGY: 2587300 6399.1314 12398.7233 5042.0877 261.1265 -113658.7850 1397.6558 2.2063 0.0000 35185.9556 -52971.8983 308.2775 -88157.8540 -52785.0810 310.4282 -11992.3845 272.6226 454883.0168 -10.9928 -11.7420 SMD 2587400 -27.2199 -1.53265 -19.0187 0 0 -102.642 PRESSURE: 2587400 -11186.4 148.081 -438.855 148.081 -11796 271.098 -441.42 263.162 -13134.5 GPRESSURE: 2587400 1141.94 29.5926 -65.311 64.1949 725.543 209.579 127.071 83.0455 -840.602 PRESSAVG: 2587400 619.272 -92.1526 92.6127 -92.1526 598.005 208.629 109.101 193.49 -1199.69 GPRESSAVG: 2587400 626.743 -81.0456 86.3407 -97.6067 601.528 201.571 113.376 196.359 -1201.1 ENERGY: 2587400 6376.6872 12193.5094 5023.7551 238.8815 -113812.0876 1634.4935 3.2745 0.0000 35419.5875 -52921.8989 310.3244 -88341.4863 -52733.7229 310.0659 -12038.9719 342.2929 455064.2127 5.8623 9.0563 SMD 2587500 -27.3243 -1.56986 -19.6198 0 0 -60.9457 PRESSURE: 2587500 -11623.4 -165.568 -88.7794 -165.568 -12080.1 468.283 -94.8186 465.314 -13365.4 GPRESSURE: 2587500 544.196 -136 25.9342 -123.638 233.982 415.591 2.91355 194.759 -1225.33 PRESSAVG: 2587500 656.813 -90.1529 -13.9883 -90.1529 591.533 192.576 -17.8028 188.32 -1170.62 GPRESSAVG: 2587500 650.285 -86.1821 -18.7531 -79.9963 590.082 193.616 -24.6906 179.184 -1168.68 ENERGY: 2587500 6346.2807 12378.9655 5020.9026 244.3733 -113401.0920 1294.7413 3.3838 0.0000 35233.5011 -52878.9438 308.6940 -88112.4449 -52692.7389 309.7986 -12356.3137 -149.0497 456003.2409 25.9086 23.8955 SMD 2587600 -27.2084 -1.42515 -20.1905 0 0 -21.3664 PRESSURE: 2587600 -11439.3 -131.836 -107.647 -131.836 -11585.9 449.981 -114.818 447.458 -13098.2 GPRESSURE: 2587600 826.36 -36.8192 -5.16558 -169.663 582.101 274.638 -3.40739 285.239 -962.175 PRESSAVG: 2587600 587.006 -56.2154 92.4908 -56.2154 510.996 122.132 89.2826 115.26 -995.665 GPRESSAVG: 2587600 579.806 -53.2575 96.521 -65.7573 514.899 120.524 95.3171 123.824 -1001.25 ENERGY: 2587600 6405.4488 12271.4565 5082.9262 266.3084 -113105.0973 1058.3407 1.3629 0.0000 35155.1222 -52864.1316 308.0073 -88019.2538 -52680.5957 308.3348 -12041.1476 148.7620 455709.3798 34.1124 31.1510 SMD 2587700 -27.0864 -1.43741 -20.3701 0 0 -8.95402 PRESSURE: 2587700 -11872.7 -188.681 -125.123 -188.681 -11236.9 113.065 -130.843 106.092 -13046.5 GPRESSURE: 2587700 490.944 -79.9335 -60.105 25.1038 921.175 -31.3074 -122.818 -24.8516 -988.786 PRESSAVG: 2587700 598.07 -70.6377 18.0364 -70.6377 486.985 116.131 9.42874 113.231 -1056.01 GPRESSAVG: 2587700 602.706 -73.8853 16.344 -84.7734 485.679 119.729 7.09494 114.373 -1057.12 ENERGY: 2587700 6355.8145 12304.8959 5018.1078 244.0970 -113702.3517 1324.8861 1.3835 0.0000 35506.4835 -52946.6834 311.0857 -88453.1668 -52753.0823 309.9144 -12052.0438 141.1111 455716.9793 9.6817 10.4203 SMD 2587800 -27.3011 -1.15465 -20.5222 0 -0 1.54182 PRESSURE: 2587800 -11579 82.5707 -131.518 82.5707 -11800.6 329.529 -99.7133 295.954 -13246.5 GPRESSURE: 2587800 503.391 150.317 7.61031 25.9346 243.274 206.252 -49.0748 287.452 -1159.48 PRESSAVG: 2587800 575.143 -25.0046 128.926 -25.0046 505.866 41.2437 141.024 18.7441 -1077.98 GPRESSAVG: 2587800 574.452 -30.4268 134.659 -20.8024 504.522 49.6739 142.987 15.4118 -1066.59 ENERGY: 2587800 6366.6531 12219.8933 5028.7324 226.9217 -113060.6884 1093.7793 1.7176 0.0000 35146.7680 -52976.2230 307.9341 -88122.9910 -52796.4935 309.4926 -12208.7158 -137.6059 457195.1898 1.0094 4.1287 SMD 2587900 -26.8193 -1.40057 -20.8848 0 -0 26.6657 PRESSURE: 2587900 -11611.7 -345.667 313.197 -345.667 -11596.6 179.702 307.957 166.257 -13344.2 GPRESSURE: 2587900 497.059 -143.212 218.449 -106.64 394.367 114.021 210.361 141.879 -1242.96 PRESSAVG: 2587900 675.067 -100.29 -0.291975 -100.29 422.544 44.7026 -1.46252 27.6687 -1126.22 GPRESSAVG: 2587900 671.61 -95.9358 -11.4744 -88.9294 424.061 44.7264 -0.764637 30.105 -1135.53 ENERGY: 2587900 6421.4645 12228.1131 5009.4800 236.8099 -113535.8374 1351.9529 1.8826 0.0000 35266.3018 -53019.8326 308.9814 -88286.1344 -52831.2708 308.8202 -12184.1731 -117.1787 455671.9282 -9.5357 -13.2859 SMD 2588000 -27.1932 -1.16601 -20.8863 0 -0 26.6981 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2588000 -11767.3 -260.597 178.071 -260.597 -11760.6 -260.784 183.156 -284.067 -13105.1 GPRESSURE: 2588000 360.487 -135.128 242.919 -90.1732 486.381 -197.962 369.145 -73.6021 -1142.36 PRESSAVG: 2588000 605.727 -151.028 77.0256 -151.028 440.553 -11.1304 70.0365 -24.1584 -1069.7 GPRESSAVG: 2588000 605.739 -158.86 88.8612 -147.51 448.287 -7.8284 64.6929 -27.6003 -1065.32 TIMING: 2588000 CPU: 60207.6, 0.0233272/step Wall: 60207.6, 0.0233272/step, 22.109 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2588000 6339.2633 12344.0922 5043.7206 248.3278 -113690.8411 1365.1306 1.0439 0.0000 35340.7787 -53008.4841 309.6339 -88349.2628 -52818.6361 309.8708 -12211.0172 -98.4983 455732.2056 -7.8054 -3.7630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2588000 WRITING COORDINATES TO DCD FILE AT STEP 2588000 WRITING COORDINATES TO RESTART FILE AT STEP 2588000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2588000 FINISHED WRITING RESTART VELOCITIES SMD 2588100 -26.9723 -0.950857 -21.1108 0 -0 42.227 PRESSURE: 2588100 -12228.6 152.252 70.5677 152.252 -12174 -228.096 66.2138 -240.657 -12788.8 GPRESSURE: 2588100 165.961 87.5632 -33.4357 137.487 138.047 2.75932 224.294 88.4177 -1003.27 PRESSAVG: 2588100 528.868 -119.669 59.4919 -119.669 424.742 -29.567 65.8088 -49.3261 -982.477 GPRESSAVG: 2588100 533.021 -111.494 59.3647 -127.688 422.637 -26.1346 65.9829 -55.1677 -985.577 ENERGY: 2588100 6480.3265 12251.1840 4943.8047 233.4971 -113397.3666 1231.3304 1.0853 0.0000 35264.0212 -52992.1173 308.9614 -88256.1385 -52804.1158 309.7505 -12397.1261 -233.0885 456519.0083 -9.6224 -9.9728 SMD 2588200 -26.9083 -0.766006 -20.946 0 -0 30.7079 PRESSURE: 2588200 -11822.4 -145.315 -33.0766 -145.315 -11889.8 -198.79 -24.2067 -221.205 -12636.1 GPRESSURE: 2588200 645.853 48.3042 -39.3821 -79.2021 554.755 -244.624 61.1501 -5.80616 -659.013 PRESSAVG: 2588200 382.995 -70.6658 75.1051 -70.6658 434.072 -1.66501 65.0909 -12.8691 -797.133 GPRESSAVG: 2588200 386.255 -80.2167 70.6123 -67.7509 432.072 -10.9231 69.9599 -0.231293 -798.271 ENERGY: 2588200 6419.9879 12293.2636 4983.8477 253.7495 -113391.9000 1164.4851 2.5329 0.0000 35253.8168 -53020.2164 308.8720 -88274.0332 -52832.7808 309.7349 -12116.0783 180.5316 456089.6420 6.6450 6.6853 LDB: ============= START OF LOAD BALANCING ============== 60256.6 LDB: ============== END OF LOAD BALANCING =============== 60256.6 SMD 2588300 -27.065 -1.50411 -20.5062 0 -0 0.0859473 PRESSURE: 2588300 -11638.5 -452.242 -53.8525 -452.242 -11790 -138.633 -52.2765 -158.619 -13325.3 GPRESSURE: 2588300 624.301 56.6784 11.8063 -177.782 783.725 -105.502 58.1683 -2.59449 -1053.2 PRESSAVG: 2588300 548.342 -111.928 67.294 -111.928 350.001 -72.2751 76.0257 -95.9785 -964.818 GPRESSAVG: 2588300 548.427 -107.65 65.7362 -106.715 351.726 -58.6231 74.8035 -102.232 -955.579 ENERGY: 2588300 6345.3790 12172.3761 5016.0475 235.3441 -113507.7056 1208.8982 3.0903 0.0000 35543.8759 -52982.6945 311.4133 -88526.5704 -52786.2715 310.0551 -12251.2703 118.2752 456471.0228 -22.1583 -18.4754 LDB: ============= START OF LOAD BALANCING ============== 60259 LDB: TIME 60259 LOAD: AVG 1.53927 MAX 1.59163 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25648 LDB: TIME 60259 LOAD: AVG 1.53927 MAX 1.59163 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25648 LDB: ============== END OF LOAD BALANCING =============== 60259 SMD 2588400 -27.6179 -2.04031 -20.4615 0 0 -3.09506 PRESSURE: 2588400 -11649.1 -409.692 183.195 -409.692 -11650.8 215.636 195.981 190.308 -12779.2 GPRESSURE: 2588400 531.345 -219.407 13.3595 -253.503 730.526 116.023 112.995 45.0628 -618.968 PRESSAVG: 2588400 566.097 -77.505 131.157 -77.505 416.835 14.6661 140.892 -5.0745 -927.606 GPRESSAVG: 2588400 553.845 -88.2554 128.752 -80.8859 417.94 2.72186 137.394 1.19364 -929.549 ENERGY: 2588400 6477.9458 12287.4556 5021.7161 254.9094 -113647.9905 1373.8522 2.4565 0.0000 35169.5583 -53060.0967 308.1338 -88229.6550 -52876.7351 309.1308 -12026.3807 214.3007 454952.5937 18.4417 14.0789 SMD 2588500 -27.1965 -1.80908 -20.7276 0 -0 15.3266 PRESSURE: 2588500 -11449.4 -579.014 354.267 -579.014 -11746.9 146.663 362.475 133.224 -13227.5 GPRESSURE: 2588500 1121.59 -385.67 167.285 -458.922 754.991 201.133 78.7615 87.3191 -906.626 PRESSAVG: 2588500 483.577 -89.8075 158.517 -89.8075 477.431 12.8309 178.953 -12.7247 -999.284 GPRESSAVG: 2588500 483.668 -85.0583 158.132 -96.8996 478.894 17.837 176.268 -19.0403 -1005.05 ENERGY: 2588500 6370.2572 12290.7278 5035.0708 242.9150 -113831.3823 1437.8740 2.4908 0.0000 35299.9225 -53152.1242 309.2760 -88452.0467 -52965.0745 309.3904 -12141.2778 323.3171 454746.8149 -12.7586 -14.1612 SMD 2588600 -27.3658 -1.62444 -20.6238 0 -0 8.04254 PRESSURE: 2588600 -11879.1 53.7203 368.5 53.7203 -12230.5 298.114 389.031 285.497 -13587.8 GPRESSURE: 2588600 247.161 -105.213 350.381 89.0053 13.6328 325.161 269.447 194.569 -1314.29 PRESSAVG: 2588600 489.085 57.8348 209.117 57.8348 551.051 96.1113 229.715 80.0331 -1027.13 GPRESSAVG: 2588600 502.05 61.3247 217.413 55.3538 535.294 81.9474 225.648 91.6531 -1026.47 ENERGY: 2588600 6406.1300 12405.0665 5032.1106 255.9833 -113322.8580 1072.9867 1.4421 0.0000 35025.9691 -53123.1696 306.8758 -88149.1387 -52937.1861 308.8908 -12565.7776 -351.1651 455331.0024 4.3346 3.6255 SMD 2588700 -26.994 -0.941413 -20.5266 0 -0 1.2223 PRESSURE: 2588700 -11223.3 231.905 305.743 231.905 -11193.9 338.146 316.861 317.771 -12625.4 GPRESSURE: 2588700 868.11 -37.4475 142.578 47.8167 963.715 239.639 -3.41058 26.4038 -604.832 PRESSAVG: 2588700 591.088 -10.0801 69.3181 -10.0801 395.776 110.567 84.6048 93.341 -969.609 GPRESSAVG: 2588700 585.587 -12.7273 64.1272 -0.843696 401.727 125.642 90.7225 78.6045 -972.536 ENERGY: 2588700 6349.6920 12254.0204 5007.2263 245.7361 -113451.4850 1246.2234 1.5481 0.0000 35281.9835 -53065.0552 309.1188 -88347.0387 -52878.1118 308.8008 -11680.8635 408.9976 454014.0228 5.7516 4.9258 SMD 2588800 -26.7612 -1.09437 -19.9243 0 0 -40.6956 PRESSURE: 2588800 -12051.4 353.587 251.99 353.587 -11529.3 571.008 254.915 560.842 -12975.5 GPRESSURE: 2588800 429.815 262.494 42.5183 199.718 514.904 327.25 152.582 478.682 -698.811 PRESSAVG: 2588800 374.232 83.969 166.489 83.969 526.496 150.779 180.145 132.508 -989.931 GPRESSAVG: 2588800 384.435 90.2872 162.469 80.9576 523.978 137.241 176.605 140.631 -990.244 ENERGY: 2588800 6443.3703 12361.4653 5056.9564 249.8713 -113608.7000 1174.1994 1.1999 0.0000 35180.2504 -53141.3871 308.2275 -88321.6375 -52957.9214 310.1696 -12185.4145 81.9697 455410.1383 -29.7344 -27.2766 SMD 2588900 -27.1588 -1.4135 -20.1374 0 0 -25.9558 PRESSURE: 2588900 -11480.3 -96.6559 273.939 -96.6559 -11404.2 339.38 286.275 333.946 -12647.2 GPRESSURE: 2588900 829.842 74.7195 318.506 117.153 807.302 272.746 323.294 280.219 -542.408 PRESSAVG: 2588900 493.754 71.2983 -28.2457 71.2983 554.953 153.647 -20.4283 145.941 -1036.66 GPRESSAVG: 2588900 488.16 72.4611 -29.8575 62.6943 559.745 168.281 -16.0542 147.683 -1034.24 ENERGY: 2588900 6352.8078 12304.2222 5021.7390 266.3027 -113583.2736 1348.1553 2.3277 0.0000 35149.4211 -53138.2977 307.9574 -88287.7187 -52953.8662 309.4539 -11843.8880 364.9120 455021.9404 4.0145 4.5564 SMD 2589000 -27.3672 -1.5133 -20.2009 0 0 -21.6173 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2589000 -12238.1 -48.6902 237.118 -48.6902 -11902.3 95.1953 239.586 89.5847 -13637.5 GPRESSURE: 2589000 97.6247 2.93057 292.43 -59.8172 308.843 -108.044 313.209 -192.824 -1769.23 PRESSAVG: 2589000 475.096 -114.609 144.558 -114.609 447.799 27.8483 156.832 20.9243 -939.722 GPRESSAVG: 2589000 470.394 -119.55 147.974 -115.376 444.21 15.0043 156.871 17.153 -930.558 TIMING: 2589000 CPU: 60230.9, 0.0233406/step Wall: 60230.9, 0.0233405/step, 22.1152 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2589000 6405.3242 12326.0919 5074.1637 232.1548 -113260.1399 983.7412 1.9091 0.0000 35094.6781 -53142.0769 307.4777 -88236.7550 -52952.5714 308.8913 -12592.6448 -454.2547 456940.8090 -5.6091 -5.3179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2589000 WRITING COORDINATES TO DCD FILE AT STEP 2589000 WRITING COORDINATES TO RESTART FILE AT STEP 2589000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2589000 FINISHED WRITING RESTART VELOCITIES SMD 2589100 -27.1239 -1.24013 -20.4369 0 0 -5.28417 PRESSURE: 2589100 -12385.2 -397.072 -115.1 -397.072 -12121.7 182.979 -139.225 175.363 -13375.7 GPRESSURE: 2589100 219.691 -47.8135 -89.7803 34.1384 211.572 252.954 -228.688 208.429 -1568.32 PRESSAVG: 2589100 465.923 -91.6363 11.8758 -91.6363 484.01 66.0564 -1.6716 60.4364 -915.871 GPRESSAVG: 2589100 469.928 -92.9109 13.0882 -73.2964 483.063 77.6809 2.13556 58.1962 -917.946 ENERGY: 2589100 6468.6607 12326.9986 4983.6285 261.1106 -113407.6794 989.2210 1.9481 0.0000 35199.5280 -53176.5839 308.3964 -88376.1119 -52993.9447 309.1894 -12627.5346 -379.0204 456581.7027 11.3540 11.6817 SMD 2589200 -27.0217 -0.892071 -20.275 0 0 -16.6074 PRESSURE: 2589200 -11282.4 -87.028 99.3432 -87.028 -11670.9 171.589 95.0801 147.706 -13175.8 GPRESSURE: 2589200 960.558 -99.189 151.793 -23.0693 782.902 65.5258 -52.2151 45.9705 -990.846 PRESSAVG: 2589200 635.915 -63.5707 36.0413 -63.5707 448.896 87.7189 22.7544 72.7839 -1056.59 GPRESSAVG: 2589200 631.848 -59.4475 36.7173 -82.2001 458.751 88.7163 19.3083 79.235 -1061.04 ENERGY: 2589200 6361.1624 12265.0121 5033.9455 251.2194 -113536.7598 1233.0194 1.7797 0.0000 35236.0732 -53154.5480 308.7166 -88390.6212 -52972.2015 309.3039 -12043.0090 250.8712 455870.5726 9.4074 9.8540 SMD 2589300 -26.8755 -1.00939 -20.1122 0 0 -27.9867 PRESSURE: 2589300 -11919.2 -214.096 466.134 -214.096 -11687.2 98.2009 454.509 90.3519 -12772.6 GPRESSURE: 2589300 532.244 72.7182 303.545 46.3643 267.878 -38.4991 97.9088 1.31984 -590.711 PRESSAVG: 2589300 596.091 -32.5923 122.246 -32.5923 490.843 134.28 109.862 123.95 -1127.22 GPRESSAVG: 2589300 590.429 -31.2772 125.847 -26.8979 479.056 118.526 103.941 123.598 -1124.44 ENERGY: 2589300 6362.3904 12406.3962 5022.9658 252.4567 -113652.0399 1305.8234 1.2305 0.0000 35160.1221 -53140.6549 308.0511 -88300.7771 -52951.9438 309.3783 -12126.3256 69.8037 455658.2790 -13.4295 -18.3195 SMD 2589400 -27.0621 -1.09421 -20.1813 0 0 -23.2554 PRESSURE: 2589400 -11064.2 33.0624 344.451 33.0624 -11333.9 -19.6629 338.337 -28.3997 -12906.9 GPRESSURE: 2589400 1027.65 53.704 76.3512 59.9803 633.348 51.4322 337.713 74.2261 -904.631 PRESSAVG: 2589400 636.656 -30.2868 153.671 -30.2868 374.579 -40.7285 148.88 -48.714 -1062.92 GPRESSAVG: 2589400 645.267 -30.3106 152.581 -34.5233 372.622 -31.631 160.357 -45.6898 -1066.13 ENERGY: 2589400 6431.8049 12368.4832 5044.6188 252.8948 -113553.1506 1299.2141 1.9128 0.0000 34978.2574 -53175.9646 306.4577 -88154.2220 -52998.0425 308.5650 -11768.3531 252.1232 456164.0495 -17.2266 -16.0805 SMD 2589500 -27.0182 -1.44732 -20.17 0 0 -24.1093 PRESSURE: 2589500 -11392.2 -208.045 224.524 -208.045 -11066.3 -187.633 226.844 -206.787 -13132.5 GPRESSURE: 2589500 870.616 -257.178 248.19 -190.939 1054.86 -140.25 129.174 -186.773 -1115.13 PRESSAVG: 2589500 607.178 -35.5858 98.6919 -35.5858 489.894 -15.6191 100.28 -30.0627 -1110.78 GPRESSAVG: 2589500 608.561 -40.3535 96.2843 -28.5682 496.25 -5.3924 102.65 -41.8106 -1109.01 ENERGY: 2589500 6333.5539 12273.5443 5010.1838 253.7949 -113930.9483 1361.7937 2.2331 0.0000 35508.2561 -53187.5885 311.1013 -88695.8446 -53004.4636 310.0572 -11863.6658 270.1145 455184.1882 -4.5703 -1.3978 SMD 2589600 -27.0418 -1.19297 -20.5041 0 0 -0.965914 PRESSURE: 2589600 -12166.2 251.715 -7.76274 251.715 -11959.9 223.177 -6.86288 206.332 -13440 GPRESSURE: 2589600 290.195 49.9028 121.045 55.8795 351.5 174.46 37.6656 149.83 -1140.69 PRESSAVG: 2589600 545.963 -17.1537 115.676 -17.1537 602.73 -85.5103 119.104 -103.135 -1128.31 GPRESSAVG: 2589600 541.205 -20.388 110.606 -21.3835 602.113 -99.0824 112.949 -95.4177 -1126.73 ENERGY: 2589600 6429.2373 12150.8653 5024.5293 248.3300 -113629.5928 1146.5798 1.0906 0.0000 35416.3277 -53212.6328 310.2958 -88628.9605 -53027.7178 310.5289 -12522.0385 -166.3328 455838.6661 6.7945 5.5288 SMD 2589700 -27.2562 -1.1978 -20.2803 0 0 -16.5832 PRESSURE: 2589700 -11634 169.418 -223.778 169.418 -11496.6 193.446 -209.73 171.751 -12989.9 GPRESSURE: 2589700 1072.71 341.846 -119.402 81.2093 825.115 113.641 59.4534 68.3619 -655.745 PRESSAVG: 2589700 513.814 118.712 133.223 118.712 604.228 31.164 137.851 15.1202 -1096.22 GPRESSAVG: 2589700 513.143 128.723 135.428 123.486 607.555 29.198 142.061 17.6702 -1095.76 ENERGY: 2589700 6242.7143 12349.6300 5014.1812 260.0278 -113838.7827 1515.6728 0.6289 0.0000 35203.2173 -53252.7104 308.4287 -88455.9277 -53068.9869 309.4373 -12040.1782 414.0278 455844.4353 7.2751 8.3143 SMD 2589800 -27.3107 -1.78992 -20.3724 0 0 -10.2568 PRESSURE: 2589800 -11500.6 -153.924 -117.865 -153.924 -11775.4 -118.094 -109.717 -110.525 -14099 GPRESSURE: 2589800 712.663 -137.724 -121.169 -37.3647 175.275 56.957 92.288 -95.8393 -1945.91 PRESSAVG: 2589800 529.923 -3.58276 55.1885 -3.58276 650.065 142.336 61.4299 139.76 -1129.36 GPRESSAVG: 2589800 534.404 2.17597 63.354 -8.98137 643.403 149.906 62.3983 126.752 -1138.38 ENERGY: 2589800 6265.7268 12269.6643 4967.5807 237.4751 -113543.8140 1220.5779 0.6420 0.0000 35281.5438 -53300.6035 309.1149 -88582.1473 -53114.2402 309.8665 -12458.3421 -352.6579 457177.8456 16.8756 13.1419 SMD 2589900 -27.1932 -1.74265 -20.4877 0 0 -2.3139 PRESSURE: 2589900 -10936 -204.12 134.5 -204.12 -10963.4 -49.1342 141.9 -42.144 -13013.8 GPRESSURE: 2589900 1522.31 0.0205422 -20.1556 75.6388 1354.01 -8.88562 -48.2894 37.2006 -783.212 PRESSAVG: 2589900 701.935 8.61509 15.0288 8.61509 658.014 54.6258 25.4867 63.5623 -1401.31 GPRESSAVG: 2589900 697.927 -0.0540253 8.08431 11.4146 661.58 58.7459 24.2097 76.2614 -1392.92 ENERGY: 2589900 6228.2416 12187.1148 5026.1198 258.1754 -113940.7244 1596.9259 0.5934 0.0000 35360.2676 -53283.2860 309.8047 -88643.5536 -53096.3758 309.5333 -11637.7306 697.7036 454684.6922 -13.7878 -11.1384 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2590000 -27.1139 -1.51297 -20.7214 0 -0 13.8514 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2590000 -11651.4 -208.905 31.1639 -208.905 -11771.2 379.061 39.5872 382.335 -13840.9 GPRESSURE: 2590000 462.9 217.771 -94.6281 202.391 689.171 340.68 73.2045 158.273 -1738.88 PRESSAVG: 2590000 662.492 26.979 96.4202 26.979 676.062 86.8016 105.228 93.6463 -1337.59 GPRESSAVG: 2590000 667.954 25.3068 100.693 36.0258 679.559 76.2108 95.7741 88.2087 -1344.7 TIMING: 2590000 CPU: 60254.2, 0.0233168/step Wall: 60254.2, 0.0233168/step, 22.0862 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590000 6311.0637 12374.2271 4992.1975 264.6318 -113612.1442 1129.5340 0.6928 0.0000 35216.4191 -53323.3781 308.5444 -88539.7972 -53132.7240 309.0133 -12421.1573 -195.6025 456221.1462 0.3213 0.9373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2590000 WRITING COORDINATES TO DCD FILE AT STEP 2590000 WRITING COORDINATES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART VELOCITIES SMD 2590100 -27.2734 -1.66415 -21.1709 0 -0 45.0175 PRESSURE: 2590100 -11369.6 64.4283 195.379 64.4283 -11799 287.909 200.576 293.234 -13623.5 GPRESSURE: 2590100 629.563 48.8152 247.32 14.7139 337.691 211.331 64.0539 194.279 -1536.05 PRESSAVG: 2590100 601.373 84.4187 1.46495 84.4187 711.724 73.2197 15.4839 73.5932 -1295.24 GPRESSAVG: 2590100 601.119 86.5104 -11.6078 77.8589 706.892 83.4553 23.3102 71.1328 -1293.24 ENERGY: 2590100 6266.4342 12331.0396 5001.0427 246.9646 -113660.8474 1238.6188 1.3877 0.0000 35258.6343 -53316.7256 308.9142 -88575.3599 -53132.9538 308.9273 -12264.0229 -189.5995 456333.5062 5.9522 4.9235 SMD 2590200 -27.4506 -1.95823 -20.81 0 -0 19.8691 PRESSURE: 2590200 -11403 -69.865 -164.92 -69.865 -11413.4 -313.988 -153.147 -315.857 -13510.3 GPRESSURE: 2590200 753.756 -199.709 36.5611 -131.394 517.272 -231.735 12.0598 -333.354 -1149.41 PRESSAVG: 2590200 514.223 -47.8942 95.4594 -47.8942 718.428 23.7987 101.37 26.1834 -1260.69 GPRESSAVG: 2590200 518.176 -45.9227 103.948 -56.6199 711.711 9.22217 89.05 38.8772 -1253.12 ENERGY: 2590200 6331.5294 12313.5639 5002.2646 224.4711 -113699.7802 1341.9344 1.3289 0.0000 35202.9166 -53281.7714 308.4261 -88484.6880 -53094.3796 308.6095 -12108.8917 40.5378 455464.7620 -9.3464 -7.7454 SMD 2590300 -27.3103 -2.22666 -21.1291 0 -0 41.9701 PRESSURE: 2590300 -11394 -6.99984 -272.05 -6.99984 -11304.4 -142.485 -253.112 -148.344 -12916.3 GPRESSURE: 2590300 663.263 84.0011 -139.106 -159.66 826.077 -3.38035 -239.958 -9.10827 -839.711 PRESSAVG: 2590300 536.902 -84.6957 18.3906 -84.6957 646.338 60.2115 38.8536 54.7783 -1161.09 GPRESSAVG: 2590300 539.884 -92.7966 24.3328 -74.5894 652.545 69.891 45.4814 44.0423 -1168.94 ENERGY: 2590300 6376.5930 12277.6624 5025.3515 253.8109 -113439.5853 1117.4520 1.4897 0.0000 35135.2861 -53251.9398 307.8335 -88387.2258 -53071.3961 308.9492 -11871.5553 216.5428 455593.9497 7.3817 7.8289 SMD 2590400 -27.0461 -2.69361 -21.5106 0 -0 68.4066 PRESSURE: 2590400 -12070.4 -254.817 87.5043 -254.817 -11396.3 -186.837 98.7168 -191.137 -13425.3 GPRESSURE: 2590400 631.399 -374.479 134.092 -266.543 720.45 -162.99 93.4403 -214.801 -1179.46 PRESSAVG: 2590400 575.27 -14.0494 84.6864 -14.0494 621.251 -53.1368 97.0699 -57.266 -1241.33 GPRESSAVG: 2590400 565.089 -0.166668 72.5086 -24.5302 620.3 -56.8554 102.007 -58.469 -1237.11 ENERGY: 2590400 6488.2359 12158.7915 5020.8492 231.8605 -113701.8525 1349.8389 0.8975 0.0000 35173.3963 -53277.9828 308.1674 -88451.3791 -53095.2349 308.7262 -12297.3069 57.4642 456405.8875 -14.9378 -17.2395 SMD 2590500 -27.2922 -2.91787 -21.4015 0 -0 60.7591 PRESSURE: 2590500 -11486.4 -159.513 -137.999 -159.513 -11196.5 -121.844 -126.037 -116.981 -12991.1 GPRESSURE: 2590500 797.778 -258.934 -126.138 -163.322 786.796 -79.1534 -58.3341 -331.135 -720.12 PRESSAVG: 2590500 569.635 -148.421 82.9818 -148.421 585.299 -6.13028 95.617 -6.72474 -1074.14 GPRESSAVG: 2590500 569.934 -152.74 82.7449 -148.691 586.397 -4.21409 93.3944 -3.36122 -1070.39 ENERGY: 2590500 6417.5056 12337.5633 5069.0146 236.9482 -114004.4892 1495.0936 0.5689 0.0000 35133.4143 -53314.3808 307.8171 -88447.7952 -53131.8314 308.1169 -11891.3254 288.1514 454494.2151 26.9320 28.6482 SMD 2590600 -27.5104 -2.62448 -21.6485 0 -0 77.8543 PRESSURE: 2590600 -11210.4 41.1363 391.242 41.1363 -11663 -35.1809 406.928 -32.0127 -13195.2 GPRESSURE: 2590600 588.55 -107.357 253.983 -166.294 512.96 -39.4208 291.784 -44.348 -1139.1 PRESSAVG: 2590600 629.293 -216.472 117.352 -216.472 569.848 41.7381 132.606 48.369 -1183.99 GPRESSAVG: 2590600 631.211 -217.158 130.343 -216.04 569.604 47.656 121.716 53.1401 -1184.67 ENERGY: 2590600 6407.1429 12128.5600 5015.9238 243.4623 -113728.2491 1341.0945 0.5973 0.0000 35272.7392 -53318.7292 309.0378 -88591.4684 -53130.0508 308.8524 -12022.8738 -12.5315 454737.9746 5.0518 5.3825 SMD 2590700 -27.2243 -2.11854 -21.6831 0 -0 80.1861 PRESSURE: 2590700 -11243.8 166.457 388.774 166.457 -12077.8 69.0939 405.343 71.5137 -13510.7 GPRESSURE: 2590700 866.876 13.6148 458.013 55.1421 480.284 -5.3124 311.526 -228.806 -1001.91 PRESSAVG: 2590700 704.356 -140.72 219.632 -140.72 521.534 5.04648 236.367 7.44998 -1197.11 GPRESSAVG: 2590700 698.307 -131.823 213.483 -136.298 528.128 -6.98523 248.827 4.84262 -1193.65 ENERGY: 2590700 6392.9324 12193.9248 5058.1032 265.6118 -113887.2627 1447.0085 1.0665 0.0000 35229.0485 -53299.5670 308.6550 -88528.6155 -53118.8479 309.1301 -12277.4260 115.0843 455037.7313 9.5936 10.9290 SMD 2590800 -27.2938 -1.56971 -21.363 0 -0 57.874 PRESSURE: 2590800 -11485.7 81.395 -314.947 81.395 -11948.2 -106.584 -275.803 -123.697 -13675.5 GPRESSURE: 2590800 710.254 -63.5837 28.2319 -225.71 413.984 102.539 50.9615 -51.6666 -1342.41 PRESSAVG: 2590800 650.015 -97.3735 137.859 -97.3735 544.451 73.1312 152.471 70.132 -1164.16 GPRESSAVG: 2590800 660.681 -114.524 133.971 -94.2121 536.55 79.2823 152.779 66.9127 -1179.54 ENERGY: 2590800 6376.6729 12291.6376 5025.7247 269.2116 -113803.3394 1326.4722 1.3807 0.0000 35174.5344 -53337.7053 308.1774 -88512.2397 -53156.1169 309.2869 -12369.8039 -72.7228 454156.7179 10.1014 5.8977 SMD 2590900 -26.9652 -1.81355 -20.8194 0 -0 20.0351 PRESSURE: 2590900 -10937.5 8.21041 421.017 8.21041 -11477.3 99.879 448.588 90.9911 -13122.8 GPRESSURE: 2590900 1111.18 -104.921 451.795 -122.201 752.838 201.496 237.442 354.642 -1118.52 PRESSAVG: 2590900 710.978 -6.45111 216.782 -6.45111 582.602 222.348 264.892 199.334 -1211.39 GPRESSAVG: 2590900 709.907 -4.58992 214.139 -4.65237 581.324 220.327 252.031 201.882 -1206.88 ENERGY: 2590900 6388.0425 12257.7781 5097.0030 244.2061 -113673.6741 1209.3882 2.2150 0.0000 35132.3149 -53342.7263 307.8075 -88475.0412 -53158.0563 308.7603 -11845.8583 248.4988 453882.1405 27.3974 28.1179 SMD 2591000 -27.0775 -1.61414 -20.7051 0 -0 12.0288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2591000 -11463.5 264.532 262.579 264.532 -11720.6 18.7973 283.081 3.70664 -13639.1 GPRESSURE: 2591000 701.375 181.28 18.5969 111.812 268.856 36.5148 139.357 -91.2677 -1615.25 PRESSAVG: 2591000 718.117 -78.9806 155.372 -78.9806 609.19 62.1409 178.501 50.1438 -1304.97 GPRESSAVG: 2591000 709.823 -69.6934 154.894 -78.0871 618.139 66.2248 183.712 29.4422 -1301.66 TIMING: 2591000 CPU: 60277.4, 0.0231914/step Wall: 60277.4, 0.0231914/step, 21.961 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2591000 6301.3452 12302.4271 5053.5390 246.9342 -113468.4604 1051.4601 2.3492 0.0000 35250.1284 -53260.2772 308.8397 -88510.4056 -53072.6392 308.5729 -12274.3942 -215.0071 455038.7823 7.4463 8.7674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2591000 WRITING COORDINATES TO DCD FILE AT STEP 2591000 WRITING COORDINATES TO RESTART FILE AT STEP 2591000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2591000 FINISHED WRITING RESTART VELOCITIES SMD 2591100 -27.0902 -1.2903 -20.8258 0 -0 20.3446 PRESSURE: 2591100 -11344.7 17.2916 315.667 17.2916 -11606.2 170.664 366.886 147.607 -13203.8 GPRESSURE: 2591100 830.877 -26.5812 215.074 -84.5572 658.5 -62.9304 193.079 231.509 -1063.53 PRESSAVG: 2591100 714.048 -35.3742 210.804 -35.3742 581.229 95.5167 241.811 79.7927 -1283.78 GPRESSAVG: 2591100 708.513 -41.7999 213.586 -36.5857 582.63 87.6642 243.597 97.8745 -1285.84 ENERGY: 2591100 6301.7429 12228.4862 5019.4571 252.7675 -113572.6164 1118.0578 3.7988 0.0000 35387.5174 -53260.7886 310.0434 -88648.3061 -53070.9032 308.7250 -12051.5576 141.9488 455062.3780 3.8319 1.7680 SMD 2591200 -26.9739 -1.05279 -20.4816 0 0 -3.63813 PRESSURE: 2591200 -11753.8 -191.899 -287.376 -191.899 -12007.1 118.403 -224.887 82.7054 -13797.1 GPRESSURE: 2591200 272.285 4.32929 -331.927 -178.515 190.32 1.4749 -134.8 54.7897 -1782.29 PRESSAVG: 2591200 732.322 23.1922 128.013 23.1922 465.314 102.144 172.898 84.7597 -1275.1 GPRESSAVG: 2591200 738.975 23.7246 140.989 12.7743 459.872 104.567 171.63 79.7815 -1269.74 ENERGY: 2591200 6504.0347 12123.6483 5010.1355 239.8937 -113432.3244 1036.9638 3.8333 0.0000 35288.0778 -53225.7375 309.1722 -88513.8152 -53039.1552 309.3827 -12519.3509 -439.8937 456081.5530 -25.8210 -23.6302 SMD 2591300 -26.7122 -0.938381 -20.1621 0 0 -25.9099 PRESSURE: 2591300 -11845.2 -323.353 258.49 -323.353 -11934.7 232.964 295.12 209.575 -12784.9 GPRESSURE: 2591300 344.05 -170.582 242.981 -123.389 397.958 83.157 251.019 -70.9541 -948.474 PRESSAVG: 2591300 636.11 50.4066 81.5323 50.4066 474.025 130.816 120.968 103.691 -1118.92 GPRESSAVG: 2591300 639.715 49.0903 80.5339 54.5474 480.182 137.353 127.443 104.056 -1123.38 ENERGY: 2591300 6426.1674 12138.5262 5049.1286 240.9554 -113626.4234 1262.0836 2.9647 0.0000 35244.3047 -53262.2927 308.7887 -88506.5974 -53083.4608 309.6038 -12188.2745 -68.8220 456104.7271 -2.9281 -1.1598 SMD 2591400 -26.8072 -1.39781 -19.3046 0 0 -85.555 PRESSURE: 2591400 -11772.1 -34.3752 178.7 -34.3752 -11582.9 -61.7975 205.944 -81.3338 -13323 GPRESSURE: 2591400 748.328 -44.1784 145.215 -168.597 750.672 -58.9585 224.057 -159.759 -1070.89 PRESSAVG: 2591400 717.316 131.942 100.122 131.942 465.956 65.7703 133.098 37.8339 -1139.08 GPRESSAVG: 2591400 713.189 131.049 93.5606 137.27 465.219 60.6807 120.636 38.7953 -1135.85 ENERGY: 2591400 6381.1869 12257.0352 5057.7160 245.5763 -113751.1680 1416.9345 4.2527 0.0000 35040.8265 -53347.6398 307.0059 -88388.4663 -53168.1168 309.8270 -12225.9950 142.7025 455930.7119 14.7312 14.1848 SMD 2591500 -26.4507 -1.33186 -19.3872 0 0 -79.8849 PRESSURE: 2591500 -12008.1 -281.125 -193.501 -281.125 -12047.3 192.207 -174.305 184.665 -13727.8 GPRESSURE: 2591500 601.641 -199.01 -40.2723 -153.245 509.006 126.969 91.4696 -1.22198 -1354.03 PRESSAVG: 2591500 670.961 27.9158 105.934 27.9158 554.773 95.1037 130.309 83.0192 -1161.87 GPRESSAVG: 2591500 676.727 22.8758 112.767 28.591 555.093 95.1993 143.379 85.3762 -1159.37 ENERGY: 2591500 6408.4892 12150.5986 5020.2912 232.2056 -113837.8374 1320.0459 3.4127 0.0000 35269.6631 -53433.1312 309.0109 -88702.7943 -53251.7669 308.7095 -12594.4151 -81.1280 456581.4974 21.2878 24.1506 SMD 2591600 -26.7784 -1.31178 -18.9414 0 0 -110.932 PRESSURE: 2591600 -11775.3 245.849 54.869 245.849 -11707 130.151 66.4582 131.755 -13575.8 GPRESSURE: 2591600 647.6 77.8998 66.6063 222.526 543.886 138.958 -106.929 117.849 -1263.43 PRESSAVG: 2591600 750.43 75.2717 67.8804 75.2717 391.206 66.1954 83.0828 64.8766 -1064.71 GPRESSAVG: 2591600 745.376 76.5669 71.5557 64.9388 387.843 73.7241 76.4862 62.5229 -1077.8 ENERGY: 2591600 6314.2678 12052.4787 4991.1665 245.1081 -113514.3388 1307.3325 2.8655 0.0000 35263.8534 -53337.2663 308.9600 -88601.1197 -53152.1764 308.7252 -12352.7109 -23.9828 456846.3718 25.6431 18.4730 SMD 2591700 -26.9802 -1.38873 -18.9905 0 0 -107.586 PRESSURE: 2591700 -11449 -161.203 -149.564 -161.203 -11394.5 243.179 -142.126 238.969 -13275.5 GPRESSURE: 2591700 902.78 -97.0535 -41.1567 -65.5826 931.242 156.857 52.1322 222.659 -1065.15 PRESSAVG: 2591700 699.997 55.6452 -65.0459 55.6452 576.556 116.742 -55.5715 114.365 -1278.56 GPRESSAVG: 2591700 699.169 59.4022 -69.8466 59.6608 567.073 111.469 -44.9897 123.511 -1272.63 ENERGY: 2591700 6359.5483 12268.8906 5052.8619 254.0165 -113594.0397 1215.7518 1.7510 0.0000 35170.1049 -53271.1146 308.1386 -88441.2195 -53095.9142 308.9993 -12039.6681 256.2919 456010.3910 -0.6672 -2.1284 SMD 2591800 -26.9528 -1.33675 -19.1267 0 0 -98.1971 PRESSURE: 2591800 -11678.1 205.179 245.857 205.179 -11467.6 95.7286 249.633 80.3938 -13106.5 GPRESSURE: 2591800 772.273 37.33 320.85 276.595 551.596 139.06 134.824 158.134 -1121.61 PRESSAVG: 2591800 528.075 -50.0801 81.0753 -50.0801 442.185 149.235 92.824 137.43 -1049.47 GPRESSAVG: 2591800 534.039 -43.4809 73.7622 -40.0723 446.542 145.701 83.0291 136.461 -1048.26 ENERGY: 2591800 6396.5965 12199.0506 5026.6950 233.3320 -113562.2599 1221.8882 2.0259 0.0000 35155.3332 -53327.3384 308.0092 -88482.6716 -53145.9324 309.1368 -12084.0634 67.4187 456002.9394 -26.4040 -22.5585 SMD 2591900 -26.8563 -1.29914 -19.5671 0 0 -67.6686 PRESSURE: 2591900 -11804.3 344.348 164.224 344.348 -12009.1 186.813 180.241 177.931 -13395.6 GPRESSURE: 2591900 371 211.54 32.7939 79.7808 88.9656 23.6306 216.027 91.8906 -1454.53 PRESSAVG: 2591900 530.183 67.2207 66.5037 67.2207 560.032 64.9338 76.7763 51.8235 -1085.93 GPRESSAVG: 2591900 526.006 57.19 67.1636 59.4577 562.358 71.1823 78.0106 53.5452 -1088.24 ENERGY: 2591900 6350.0996 12253.2359 4986.7361 250.7428 -113293.6255 845.5640 2.4360 0.0000 35239.2995 -53365.5116 308.7448 -88604.8111 -53179.3535 308.4641 -12403.0015 -331.5208 456085.6883 1.4274 0.0411 SMD 2592000 -26.7147 -1.31287 -19.9611 0 0 -40.3613 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2592000 -12066.9 75.8962 -4.93376 75.8962 -11882.5 220.973 19.4367 212.697 -12938.8 GPRESSURE: 2592000 121.535 -74.0404 -58.6332 -30.1792 235.84 249.882 87.3124 83.6845 -1322.68 PRESSAVG: 2592000 567.93 5.92723 83.3689 5.92723 423.879 131.245 102.315 121.708 -1013.7 GPRESSAVG: 2592000 567.088 3.12762 91.2499 1.98105 424.47 136.025 104.16 111.891 -1017.41 TIMING: 2592000 CPU: 60300.7, 0.0232547/step Wall: 60300.7, 0.0232547/step, 22.0145 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2592000 6328.1519 12129.1894 5041.0395 252.6545 -113230.7481 898.6597 3.1810 0.0000 35102.6448 -53475.2275 307.5475 -88577.8723 -53287.4871 307.4642 -12296.0913 -321.7668 455979.5923 -7.2977 -8.6175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2592000 WRITING COORDINATES TO DCD FILE AT STEP 2592000 WRITING COORDINATES TO RESTART FILE AT STEP 2592000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2592000 FINISHED WRITING RESTART VELOCITIES SMD 2592100 -27.0238 -1.66509 -20.072 0 0 -32.7254 PRESSURE: 2592100 -11444 -257.062 396.811 -257.062 -11496.7 169.486 416.589 154.635 -12516 GPRESSURE: 2592100 709.341 -223.762 279.298 -232.837 670.021 141.079 292.588 92.8599 -537.513 PRESSAVG: 2592100 465.06 -53.5741 118.872 -53.5741 500.156 124.609 144.905 113.46 -996.783 GPRESSAVG: 2592100 470.879 -56.611 110.589 -46.6176 503.61 110.288 142.367 114.932 -992.946 ENERGY: 2592100 6341.5025 12081.1081 5031.8748 238.1863 -113571.9575 1274.1289 2.2339 0.0000 35127.5108 -53475.4122 307.7654 -88602.9230 -53289.6914 307.7448 -11818.9170 280.6165 454490.8596 -10.5223 -6.1525 SMD 2592200 -27.1269 -1.589 -19.837 0 0 -49.1197 PRESSURE: 2592200 -11749.3 -55.6656 153.008 -55.6656 -11593.3 288.442 161.166 261.74 -13455.4 GPRESSURE: 2592200 430.222 -283.143 53.7742 -157.55 236.504 259.752 -56.2456 267.737 -1328.37 PRESSAVG: 2592200 515.123 -111.387 59.3207 -111.387 433.289 106.9 69.4957 85.0259 -1068.75 GPRESSAVG: 2592200 517.106 -88.8567 65.6053 -121.705 420.053 115.985 58.4398 88.0478 -1063.97 ENERGY: 2592200 6369.5338 12216.1892 5017.5173 251.1559 -113524.2684 1066.0224 2.2737 0.0000 35088.4984 -53513.0776 307.4236 -88601.5760 -53329.2474 307.8247 -12266.0181 -220.5478 455559.7121 -40.1132 -42.2716 LDB: ============= START OF LOAD BALANCING ============== 60349.8 LDB: ============== END OF LOAD BALANCING =============== 60349.8 SMD 2592300 -26.9784 -1.24168 -19.4765 0 0 -74.2383 PRESSURE: 2592300 -11988.9 -221.507 -84.4323 -221.507 -11560 -268.925 -74.7944 -291.291 -13568.8 GPRESSURE: 2592300 556.011 -123.783 6.98427 -83.8791 600.288 -369.585 -66.163 -273.659 -1308.63 PRESSAVG: 2592300 634.131 -100.382 -11.0837 -100.382 497.995 76.9141 -6.44682 52.0295 -1082.86 GPRESSAVG: 2592300 647.955 -102.263 -14.6307 -92.658 505.881 80.4295 18.045 44.6281 -1089.93 ENERGY: 2592300 6325.3457 12166.6766 5045.5505 246.1050 -113542.4270 1196.7743 1.1518 0.0000 35093.8886 -53466.9345 307.4708 -88560.8230 -53281.7517 308.1234 -12372.5512 -50.7783 454840.2327 16.4221 21.3039 LDB: ============= START OF LOAD BALANCING ============== 60352.1 LDB: TIME 60352.1 LOAD: AVG 1.54615 MAX 1.59511 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26061 LDB: TIME 60352.1 LOAD: AVG 1.54615 MAX 1.59511 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26061 LDB: ============== END OF LOAD BALANCING =============== 60352.1 SMD 2592400 -26.6321 -0.931212 -19.5277 0 0 -70.7537 PRESSURE: 2592400 -11986.5 -239.269 -260.719 -239.269 -11574.5 -457.088 -258.537 -471.128 -13992.6 GPRESSURE: 2592400 606.764 -138.275 -159.754 -159.156 544.485 -322.036 -128.998 -325.754 -1541.05 PRESSAVG: 2592400 721.576 -66.2843 -37.141 -66.2843 520.433 -114.063 -31.7556 -130.833 -1239.83 GPRESSAVG: 2592400 712.468 -66.3409 -30.6296 -56.2587 526.889 -119.567 -50.1576 -134.881 -1234.45 ENERGY: 2592400 6319.1751 12268.5799 5062.4103 282.6834 -113626.6218 1162.1327 0.9809 0.0000 35136.0286 -53394.6308 307.8400 -88530.6594 -53209.7004 307.8236 -12517.8684 -129.9342 455158.5172 0.7278 1.6343 SMD 2592500 -27.1219 -1.355 -19.8538 0 0 -48.1656 PRESSURE: 2592500 -11959.7 -64.4002 26.2141 -64.4002 -11577.8 -22.1915 48.1765 -52.6416 -13446.1 GPRESSURE: 2592500 485.695 79.391 51.9257 -81.7125 591.944 -200.092 -74.9297 -49.5366 -1051.51 PRESSAVG: 2592500 554.561 -87.6163 -58.9295 -87.6163 545.521 -59.7225 -41.3552 -87.6901 -1184.76 GPRESSAVG: 2592500 538.543 -92.0803 -59.8043 -105.784 546.801 -60.5407 -33.694 -73.8802 -1188.95 ENERGY: 2592500 6371.8181 12135.9122 5012.0597 229.3146 -113680.9397 1203.5795 1.1014 0.0000 35411.7709 -53315.3832 310.2559 -88727.1541 -53129.7729 308.7809 -12327.8618 8.7105 455712.5682 -28.2272 -34.5356 SMD 2592600 -27.4914 -2.11049 -20.0699 0 0 -33.2203 PRESSURE: 2592600 -11682.4 -129.953 -64.5016 -129.953 -11778.4 -94.6418 -75.5807 -114.124 -13454.9 GPRESSURE: 2592600 563.222 6.45015 -144.194 70.7258 440.255 -65.2655 -18.5491 52.6335 -1260.23 PRESSAVG: 2592600 507.099 -19.0759 -112.758 -19.0759 598.876 13.2988 -122.415 -3.00437 -1104.77 GPRESSAVG: 2592600 505.067 -23.6725 -113.655 -8.9355 589.262 6.33425 -130.732 -6.15882 -1103.31 ENERGY: 2592600 6414.5408 12151.7329 5017.1894 258.9359 -113127.4142 1044.0760 1.9624 0.0000 34986.5844 -53252.3924 306.5307 -88238.9768 -53069.9254 308.8110 -12305.2123 -85.5854 456706.7762 0.4019 -2.9931 SMD 2592700 -27.4003 -2.38236 -19.4737 0 0 -74.7099 PRESSURE: 2592700 -10909.8 105.523 -53.444 105.523 -11509.9 -264.72 -65.4691 -284.637 -13497.4 GPRESSURE: 2592700 989.041 166.462 -58.4322 135.098 488.428 24.1556 -117.816 -67.6641 -1359.99 PRESSAVG: 2592700 478.896 -7.07138 -37.7208 -7.07138 478.915 -94.2851 -49.7928 -116.405 -1076.52 GPRESSAVG: 2592700 490.73 -6.95039 -43.8326 -11.8693 483.789 -83.9654 -43.0995 -116.113 -1080.56 ENERGY: 2592700 6323.0479 12265.5797 5042.5994 251.0623 -113542.7874 1252.8644 2.8220 0.0000 35174.4410 -53230.3707 308.1766 -88404.8117 -53040.8512 308.7841 -11972.3722 39.1592 455573.1762 -39.5690 -35.3476 SMD 2592800 -27.1252 -2.48679 -19.2118 0 0 -92.9794 PRESSURE: 2592800 -11218 -471.138 32.6133 -471.138 -11709.8 -173.835 33.9787 -190.366 -13327.6 GPRESSURE: 2592800 757.766 -314.721 28.8865 -295.806 483.873 -126.378 160.938 -190.757 -1282.52 PRESSAVG: 2592800 627.951 -9.79607 -69.959 -9.79607 496.745 -50.5614 -72.4417 -69.2158 -1126.89 GPRESSAVG: 2592800 616.592 1.7029 -69.4614 -5.52428 505.181 -53.8313 -69.0725 -71.0538 -1126.46 ENERGY: 2592800 6238.0693 12229.8456 5039.4370 240.0962 -113231.9454 1001.3791 1.6244 0.0000 35259.5758 -53221.9180 308.9225 -88481.4938 -53038.1225 308.9922 -12085.1351 -13.6263 455677.6764 -0.7297 -1.5640 SMD 2592900 -26.7692 -1.97943 -19.6755 0 0 -60.8297 PRESSURE: 2592900 -11815 62.0125 -411.628 62.0125 -11693.2 -253.095 -411.523 -269.839 -12981.5 GPRESSURE: 2592900 467.497 -16.2859 -311.995 1.16866 430.39 -198.731 -264.342 9.62928 -968.076 PRESSAVG: 2592900 588.651 38.32 39.9522 38.32 620.108 -47.941 40.8313 -65.7617 -1121.3 GPRESSAVG: 2592900 589.37 36.0618 38.0229 31.5008 617.847 -57.4869 35.6933 -60.3842 -1118.11 ENERGY: 2592900 6323.9121 12246.1444 5019.3993 250.0725 -113369.8477 1189.2118 0.8288 0.0000 35125.0475 -53215.2312 307.7438 -88340.2787 -53030.2777 308.6004 -12163.2560 -23.3964 455778.7609 29.1512 29.7036 SMD 2593000 -26.9417 -1.78648 -19.2509 0 0 -90.402 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2593000 -11532.8 2.59166 203.181 2.59166 -11886.4 -304.145 200.365 -316.575 -12257.5 GPRESSURE: 2593000 684.583 -132.534 -55.5506 -17.8282 340.309 -215.177 35.6134 -162.575 -468.95 PRESSAVG: 2593000 542.618 30.4348 72.2076 30.4348 353.185 18.2502 69.9272 6.97577 -989.331 GPRESSAVG: 2593000 549.45 28.4098 69.4837 33.5541 345.393 35.3916 72.1161 -8.06175 -988.138 TIMING: 2593000 CPU: 60323.9, 0.0232479/step Wall: 60323.9, 0.0232479/step, 22.0015 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2593000 6348.7705 12221.1967 5001.6734 265.4290 -113342.3681 1030.4966 0.6936 0.0000 35281.5246 -53192.5838 309.1148 -88474.1084 -53005.9048 308.0923 -11892.2550 185.3144 455321.9444 -31.1758 -31.0983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2593000 WRITING COORDINATES TO DCD FILE AT STEP 2593000 WRITING COORDINATES TO RESTART FILE AT STEP 2593000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2593000 FINISHED WRITING RESTART VELOCITIES SMD 2593100 -27.0435 -2.04748 -19.1931 0 0 -94.4818 PRESSURE: 2593100 -11598.9 115.576 260.003 115.576 -11788.1 67.8902 272.661 61.0946 -13145.2 GPRESSURE: 2593100 498.861 224.42 190.146 253.096 649.884 113.712 171.108 54.3904 -1159.89 PRESSAVG: 2593100 644.112 -86.4707 22.4463 -86.4707 462.739 -47.2294 27.2792 -57.6248 -1057.59 GPRESSAVG: 2593100 645.143 -93.6748 29.0661 -87.2494 479.983 -48.6279 31.9099 -57.5743 -1058.77 ENERGY: 2593100 6336.3422 12280.1681 5032.2230 247.5269 -113286.3705 1146.9615 0.9995 0.0000 35071.7544 -53170.3948 307.2769 -88242.1492 -52976.7912 308.2219 -12177.3914 -3.7159 455647.5868 16.4214 22.1191 SMD 2593200 -27.0575 -2.25069 -19.8869 0 0 -46.3503 PRESSURE: 2593200 -11671.2 -76.5257 -89.1046 -76.5257 -12008 46.9238 -71.9302 48.7453 -13014.5 GPRESSURE: 2593200 790.175 37.3347 -101.978 39.9462 401.721 41.7482 43.9471 -23.2691 -817.197 PRESSAVG: 2593200 517.07 42.3671 -15.8339 42.3671 455.151 -27.9515 -0.462579 -27.605 -1030.71 GPRESSAVG: 2593200 519.906 52.8113 -24.7438 39.5702 447.577 -44.1836 6.71872 -3.76948 -1025.31 ENERGY: 2593200 6336.7890 12253.2417 5037.2368 256.0417 -113482.2912 1241.1288 0.6005 0.0000 35167.0721 -53190.1806 308.1120 -88357.2527 -53013.1359 309.0283 -12231.2315 124.8999 455070.6407 -19.4965 -19.2765 SMD 2593300 -27.1328 -2.32417 -20.1505 0 0 -28.1063 PRESSURE: 2593300 -12020.2 188.706 -140.253 188.706 -12183.2 -92.7477 -134.321 -94.6593 -13088.6 GPRESSURE: 2593300 255.903 67.9527 -213.326 37.2262 195.898 -118.467 -193.904 -113.037 -860.542 PRESSAVG: 2593300 634.013 -20.4102 29.5139 -20.4102 387.113 14.3011 42.8618 13.4937 -973.951 GPRESSAVG: 2593300 636.069 -30.9098 40.1167 -17.5988 374.857 27.8774 28.0638 -0.456488 -982.783 ENERGY: 2593300 6329.6951 12220.9979 5016.1611 243.2616 -113217.1116 1098.4197 0.3492 0.0000 35192.5673 -53115.6597 308.3354 -88308.2270 -52933.1954 310.1605 -12430.6440 -136.2468 455962.2191 15.7249 9.3811 SMD 2593400 -27.2664 -1.51476 -19.8073 0 0 -52.0199 PRESSURE: 2593400 -11332.7 -147.655 -53.3681 -147.655 -11424.8 -135.028 -27.5225 -158.377 -12429.7 GPRESSURE: 2593400 817.753 -257.229 -57.9769 -247.104 829.326 -96.069 80.389 -38.776 -185.51 PRESSAVG: 2593400 598.565 63.2953 -12.1797 63.2953 398.321 -38.1318 -0.510194 -48.8433 -973.929 GPRESSAVG: 2593400 583.177 66.3708 -8.35856 71.0245 400.092 -56.2405 7.93284 -49.4812 -969.63 ENERGY: 2593400 6364.8536 12291.0443 5009.4654 256.0142 -113426.0031 1373.3085 1.2838 0.0000 35043.8610 -53086.1724 307.0325 -88130.0334 -52898.9747 308.8556 -11729.0664 487.1898 455738.3646 7.6522 4.5464 SMD 2593500 -26.784 -0.978873 -19.3279 0 0 -85.3977 PRESSURE: 2593500 -11879.6 252.689 -334.462 252.689 -11966.8 -26.8776 -332.901 -42.6532 -13364.4 GPRESSURE: 2593500 320.086 75.0925 6.99859 44.7305 87.339 174.81 -122.387 60.6252 -1280.94 PRESSAVG: 2593500 629.485 -67.6515 92.121 -67.6515 438.036 -38.7758 99.8571 -56.1609 -1112.42 GPRESSAVG: 2593500 638.074 -57.6291 94.5571 -81.9441 445.608 -32.6903 95.2947 -44.7156 -1116.12 ENERGY: 2593500 6371.2577 12312.5643 5010.5706 257.0993 -113389.3015 1155.5228 1.5670 0.0000 35269.6628 -53011.0569 309.0109 -88280.7198 -52823.3156 309.0288 -12403.6016 -291.1718 455711.2166 -14.9654 -10.8136 SMD 2593600 -26.3586 -0.851377 -19.1952 0 0 -94.6872 PRESSURE: 2593600 -11843.8 -106.781 -373.766 -106.781 -12155.1 -227.91 -370.286 -248.015 -13358.4 GPRESSURE: 2593600 504.55 -193.119 -107.302 67.185 9.91835 -67.1819 -151.031 -52.0422 -1404.63 PRESSAVG: 2593600 662.305 -18.3124 -45.6512 -18.3124 447.85 -52.2374 -45.2794 -71.5893 -1066.89 GPRESSAVG: 2593600 661.879 -26.7111 -47.7024 -11.2457 450.274 -43.2002 -45.8458 -73.6081 -1064.58 ENERGY: 2593600 6357.8884 12206.5848 5018.0227 222.5201 -113434.4999 1138.6447 1.9985 0.0000 35436.6045 -53052.2361 310.4735 -88488.8406 -52863.9344 309.2271 -12452.4354 -296.7222 455085.4432 14.4217 15.8585 SMD 2593700 -26.5656 -1.56576 -19.5798 0 0 -68.0361 PRESSURE: 2593700 -11823.5 -117.099 -304.32 -117.099 -12035.5 -141.102 -301.534 -162.113 -13209.4 GPRESSURE: 2593700 462.492 35.2295 -234.752 36.9382 111.452 -10.5917 -79.7392 19.2231 -1129.8 PRESSAVG: 2593700 652.83 11.3027 -58.0651 11.3027 397.109 -39.5545 -53.9325 -57.8458 -1070.42 GPRESSAVG: 2593700 650.017 12.4809 -64.4393 19.6671 389.925 -41.6139 -35.6192 -61.9246 -1066.58 ENERGY: 2593700 6287.5563 12128.9058 5037.8910 247.2163 -113226.2528 1160.0303 1.9159 0.0000 35221.3038 -53141.4334 308.5872 -88362.7372 -52957.5966 308.5742 -12356.1150 -185.2863 456731.6753 -6.8286 -8.8790 SMD 2593800 -27.0016 -1.94445 -19.6518 0 0 -63.0985 PRESSURE: 2593800 -10636.8 -20.2855 -99.0295 -20.2855 -11369.5 -267.033 -102.943 -283.274 -12603.6 GPRESSURE: 2593800 1442.03 8.14056 -16.981 82.7118 840.498 27.1016 -166.269 59.3961 -551.914 PRESSAVG: 2593800 712.64 -61.1117 -36.4452 -61.1117 341.449 -148.347 -33.3945 -165.003 -1036.76 GPRESSAVG: 2593800 713.129 -61.3231 -34.6371 -72.1903 339.669 -153.07 -48.1234 -167.734 -1034.75 ENERGY: 2593800 6329.0964 12205.7077 5051.8273 251.7211 -113900.6775 1700.7006 1.6213 0.0000 35240.7790 -53119.2241 308.7578 -88360.0030 -52930.3061 308.8705 -11536.6090 576.8717 455042.0663 5.7769 6.0173 SMD 2593900 -27.3803 -1.86233 -19.5115 0 0 -72.9178 PRESSURE: 2593900 -10956 12.3029 454.515 12.3029 -11193 -148.461 456.947 -166.868 -12788.6 GPRESSURE: 2593900 1166.31 -50.585 379.148 -45.6717 894.681 44.3134 361.662 -81.2785 -645.289 PRESSAVG: 2593900 768.9 25.3023 65.2997 25.3023 372.655 -164.564 62.0371 -182.869 -1144.85 GPRESSAVG: 2593900 776.269 22.7282 69.6751 24.544 372.756 -166.691 60.9909 -181.427 -1143.3 ENERGY: 2593900 6348.3812 12199.1862 5050.4591 256.0292 -113709.0763 1531.5875 1.3936 0.0000 35177.8884 -53144.1511 308.2068 -88322.0394 -52958.3348 309.2283 -11645.8644 471.8997 455193.5960 -1.0985 1.9102 SMD 2594000 -27.0396 -1.6195 -19.8582 0 0 -48.896 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2594000 -11263.9 88.5977 -107.738 88.5977 -12003.1 -340.101 -106.741 -347.674 -13330.4 GPRESSURE: 2594000 713.018 -13.0489 -91.9654 10.3524 10.0981 -6.26592 -55.9344 -198.849 -1233.43 PRESSAVG: 2594000 704.045 -12.6786 10.7709 -12.6786 419.702 -56.8208 9.94635 -68.5272 -1203.47 GPRESSAVG: 2594000 693.772 -11.4412 12.6494 -16.5931 422.561 -43.0844 16.0096 -80.3471 -1202.95 TIMING: 2594000 CPU: 60347.1, 0.0231955/step Wall: 60347.1, 0.0231955/step, 21.9455 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2594000 6266.7794 12204.6883 5029.7851 244.2557 -113083.4262 1062.6217 1.9400 0.0000 35084.6903 -53188.6658 307.3902 -88273.3561 -53000.7704 308.0222 -12199.1322 -170.1032 456598.6955 -26.5730 -28.8707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2594000 WRITING COORDINATES TO DCD FILE AT STEP 2594000 WRITING COORDINATES TO RESTART FILE AT STEP 2594000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2594000 FINISHED WRITING RESTART VELOCITIES SMD 2594100 -26.9428 -1.41973 -19.7531 0 0 -56.2712 PRESSURE: 2594100 -11490.5 -266.869 109.425 -266.869 -11625.4 -201.531 103.484 -210.891 -13697.8 GPRESSURE: 2594100 608.976 -132.526 244.511 -206.235 626.454 -96.7578 201.317 -41.6275 -1193.24 PRESSAVG: 2594100 748.664 -25.8492 16.9169 -25.8492 456.757 -82.948 11.2432 -92.7575 -1063.56 GPRESSAVG: 2594100 761.646 -13.6207 8.75706 -26.6168 452.045 -92.558 3.54576 -84.6902 -1069.29 ENERGY: 2594100 6377.9318 12174.2475 5008.0397 241.7289 -113362.1136 1266.3365 1.8104 0.0000 35096.3670 -53195.6518 307.4925 -88292.0188 -53016.7944 308.4827 -12271.2319 14.0633 455758.2855 47.2873 48.1329 SMD 2594200 -26.9318 -1.59318 -19.9539 0 0 -42.3888 PRESSURE: 2594200 -11169.5 -136.002 59.5424 -136.002 -11903.6 -390.253 43.8756 -396.329 -13316.9 GPRESSURE: 2594200 803.362 -116.581 65.851 43.1525 562.931 -15.2264 115.354 -179.015 -884.535 PRESSAVG: 2594200 621.344 -27.8324 29.4382 -27.8324 515.441 -48.1907 22.457 -55.9721 -1083.13 GPRESSAVG: 2594200 613.504 -43.6813 27.2648 -20.1334 520.2 -57.3579 19.8719 -53.5896 -1079.89 ENERGY: 2594200 6421.0711 12151.0457 5075.0052 237.9085 -113630.2197 1489.9151 1.5054 0.0000 35075.9793 -53177.7894 307.3139 -88253.7687 -52997.3107 308.7948 -12130.0097 160.5860 454242.6823 17.8855 17.9387 SMD 2594300 -27.1945 -2.14269 -20.0211 0 0 -37.7901 PRESSURE: 2594300 -11628.5 74.9028 -77.7703 74.9028 -12090.5 -134.835 -103.319 -138.863 -13549.5 GPRESSURE: 2594300 565.32 98.3411 -46.635 149.208 231.443 -4.49576 -109.251 -28.63 -1396.96 PRESSAVG: 2594300 602.809 50.0454 16.6424 50.0454 433.204 -179.467 -0.143531 -185.536 -1002.4 GPRESSAVG: 2594300 600.427 58.769 21.8994 48.0332 437.48 -170.01 4.70158 -181.884 -1004.24 ENERGY: 2594300 6362.8326 12284.2965 5049.0087 246.3521 -113113.6386 940.4818 2.1620 0.0000 35081.7089 -53146.7960 307.3641 -88228.5049 -52958.2384 308.2843 -12422.8138 -200.0640 455157.9632 11.2061 11.2210 SMD 2594400 -27.3153 -1.86202 -20.1764 0 0 -27.0696 PRESSURE: 2594400 -12355.1 107.528 -308.881 107.528 -12457.9 -117.113 -330.61 -119.033 -12923.8 GPRESSURE: 2594400 91.4144 -73.0319 -293.736 122.068 287.503 -237.875 -322.55 -71.8486 -1155.83 PRESSAVG: 2594400 556.853 67.2381 -63.6828 67.2381 368.711 -48.1665 -91.8785 -52.0776 -918.186 GPRESSAVG: 2594400 560.125 73.9498 -71.1609 57.2812 366.331 -47.928 -84.6973 -55.8803 -921.92 ENERGY: 2594400 6325.0456 12330.8988 5038.5495 245.5547 -112989.8716 1002.2827 1.9338 0.0000 34877.9737 -53167.6327 305.5791 -88045.6064 -52987.7289 308.8552 -12578.8966 -258.9718 455676.3089 2.4595 1.5117 SMD 2594500 -27.2674 -2.33871 -20.3321 0 0 -16.3189 PRESSURE: 2594500 -11838.6 183.28 -109.714 183.28 -12134.3 50.7317 -123.17 44.4085 -12891 GPRESSURE: 2594500 440.315 201.402 9.80683 69.0439 538.444 219.722 -167.259 81.1539 -1033.91 PRESSAVG: 2594500 486.845 19.8888 -60.0785 19.8888 453.833 -108.86 -78.754 -114.984 -972.471 GPRESSAVG: 2594500 494.483 10.7445 -45.5278 25.2288 450.89 -103.745 -86.1286 -116.854 -980.269 ENERGY: 2594500 6399.6534 12142.1098 4977.3236 277.9013 -113359.3585 1235.4377 2.1589 0.0000 35192.6801 -53132.0939 308.3364 -88324.7740 -52951.1956 309.1896 -12287.9577 -18.3844 455299.4205 -10.5976 -11.6320 SMD 2594600 -27.1733 -2.2003 -19.9459 0 0 -43.2226 PRESSURE: 2594600 -11257.5 446.535 5.72729 446.535 -11907.8 -209.388 -14.846 -220.323 -12815.8 GPRESSURE: 2594600 798.84 308.826 -112.474 325.326 402.107 -155.41 31.2126 27.646 -983.501 PRESSAVG: 2594600 668.801 70.1601 40.9433 70.1601 350.961 -13.5944 24.1856 -20.8364 -1031.75 GPRESSAVG: 2594600 658.407 68.4493 30.7524 78.8137 354.278 -15.1996 25.7333 -22.8192 -1028.53 ENERGY: 2594600 6368.4300 12151.8927 5021.8356 273.8067 -113311.3714 1176.1496 2.9467 0.0000 35294.4305 -53021.8796 309.2278 -88316.3101 -52832.1209 308.9889 -11993.6975 72.4822 455516.6821 -3.9957 -5.2820 SMD 2594700 -27.3403 -2.30294 -19.9963 0 0 -39.7885 PRESSURE: 2594700 -11481.1 35.7688 -414.204 35.7688 -11904.8 -215.017 -431.747 -227.78 -12980.8 GPRESSURE: 2594700 850.236 -146.499 -248.82 11.7078 210.747 -102.52 -135.25 213.818 -952.818 PRESSAVG: 2594700 644.597 90.7945 96.1685 90.7945 369.029 39.0433 77.9717 29.1483 -1024.02 GPRESSAVG: 2594700 650.611 83.8584 109.064 89.7621 360.999 37.7519 78.4125 35.6119 -1019.97 ENERGY: 2594700 6393.3401 12129.6859 5042.4263 232.5299 -113404.4369 1125.6182 1.9451 0.0000 35453.2470 -53025.6443 310.6193 -88478.8913 -52839.9307 310.0368 -12122.2518 36.0553 455329.7299 -3.4635 -2.7855 SMD 2594800 -27.375 -1.96149 -20.1436 0 0 -29.6254 PRESSURE: 2594800 -11246.3 199.476 -5.04474 199.476 -11659.5 116.281 -25.9238 114.138 -13409.7 GPRESSURE: 2594800 710.211 83.5249 78.8171 -40.4087 569.964 80.1304 34.1739 81.5865 -1275.85 PRESSAVG: 2594800 671.297 -49.7011 -19.3252 -49.7011 436.82 -2.45223 -37.9372 -10.718 -940.748 GPRESSAVG: 2594800 668.337 -47.3336 -28.152 -42.2137 440.537 -15.3973 -39.9969 -8.68977 -931.351 ENERGY: 2594800 6397.9297 12206.9622 5017.2968 256.0392 -113338.4458 1206.7569 1.3197 0.0000 35216.4157 -53035.7257 308.5443 -88252.1413 -52849.2138 309.4847 -12105.1478 1.4423 455345.5901 55.7895 59.1744 SMD 2594900 -27.2523 -1.66635 -20.4256 0 0 -10.1025 PRESSURE: 2594900 -11507.6 146.451 -172.635 146.451 -11870.2 119.652 -192.881 120.065 -13108.6 GPRESSURE: 2594900 708.129 128.294 -60.6167 72.0458 407.905 -95.2997 -63.4143 173.138 -1196.72 PRESSAVG: 2594900 700.628 63.2416 -24.119 63.2416 414.739 -8.97013 -38.7106 -15.5662 -1166.18 GPRESSAVG: 2594900 701.509 64.2779 -19.6956 58.7274 426.586 1.3984 -53.119 -25.8407 -1175.48 ENERGY: 2594900 6407.2741 12337.5768 5021.4449 250.8647 -113476.3500 1462.0419 1.5115 0.0000 34929.8678 -53065.7684 306.0338 -87995.6362 -52884.4835 309.0346 -12162.1293 -26.8961 454035.6666 -16.9374 -15.7951 SMD 2595000 -27.1695 -1.7489 -20.3718 0 0 -13.9115 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2595000 -11952.4 -365.351 -285.56 -365.351 -11704.1 200.545 -300.333 202.355 -13420 GPRESSURE: 2595000 420.569 -155.502 -199.537 -119.217 365.427 159.645 -145.445 95.9638 -1362.46 PRESSAVG: 2595000 755.65 2.48415 -59.7975 2.48415 554.219 8.91081 -70.2504 9.53919 -1141.68 GPRESSAVG: 2595000 753.628 10.4694 -57.5394 0.21792 542.765 10.004 -56.3755 12.1136 -1141.3 TIMING: 2595000 CPU: 60370.3, 0.0232504/step Wall: 60370.3, 0.0232504/step, 21.991 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2595000 6442.5645 12219.8883 5017.5741 258.4762 -113200.4064 1039.4287 0.9473 0.0000 35204.6842 -53016.8431 308.4415 -88221.5273 -52832.6141 309.5316 -12358.8607 -192.1540 454742.1175 56.0624 51.6966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2595000 WRITING COORDINATES TO DCD FILE AT STEP 2595000 WRITING COORDINATES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART VELOCITIES SMD 2595100 -27.3093 -1.77025 -19.9404 0 0 -43.9524 PRESSURE: 2595100 -11463 71.0473 -155.09 71.0473 -11567.4 -116.653 -165.603 -105.504 -13458.1 GPRESSURE: 2595100 632.735 105.699 -16.5373 173.016 458.904 -4.12755 -49.9109 48.9941 -1234.82 PRESSAVG: 2595100 655.626 -45.0889 -60.3484 -45.0889 476.774 74.5845 -75.4243 81.3569 -1227.96 GPRESSAVG: 2595100 656.264 -44.5759 -58.6604 -44.3907 465.653 82.0095 -76.1002 84.6013 -1216.46 ENERGY: 2595100 6433.5843 12219.7937 5004.7610 258.1999 -113306.8261 1179.2679 1.4487 0.0000 35222.7776 -52986.9930 308.6001 -88209.7706 -52800.7179 308.9715 -12162.8369 -47.7273 455002.2488 -31.8526 -31.5150 SMD 2595200 -27.1352 -1.71343 -19.9018 0 0 -46.7036 PRESSURE: 2595200 -11700.8 -218.458 77.6845 -218.458 -11534.5 -210.903 78.1331 -197.009 -13393.7 GPRESSURE: 2595200 496.345 -132.774 114.241 171.762 497.559 -277.424 -197.743 -193.189 -969.258 PRESSAVG: 2595200 524.28 -129.326 46.5536 -129.326 660.191 47.7189 55.3642 49.1146 -1148.26 GPRESSAVG: 2595200 527.571 -127.652 36.1359 -132.331 668.818 47.3387 50.6438 49.0542 -1152.39 ENERGY: 2595200 6372.0369 12306.8888 5009.2914 254.1453 -113276.8565 1101.7956 2.3670 0.0000 35270.9645 -52959.3670 309.0223 -88230.3315 -52775.4573 309.9651 -12209.6488 8.2155 455149.3287 12.0711 14.6662 SMD 2595300 -27.0339 -1.60208 -19.8811 0 0 -48.2113 PRESSURE: 2595300 -11636.7 -68.112 36.0418 -68.112 -11109.5 -393.426 27.1704 -384.228 -13195.1 GPRESSURE: 2595300 446.037 -4.2284 -5.13378 -109.218 900.425 -185.358 -28.1821 -346.589 -1181.22 PRESSAVG: 2595300 526.433 -67.5526 5.35601 -67.5526 581.699 -46.0332 2.09179 -31.0018 -1136.3 GPRESSAVG: 2595300 524.562 -66.801 13.4526 -64.1082 582.243 -51.747 3.8386 -30.5544 -1141.23 ENERGY: 2595300 6379.9352 12248.9409 5051.0440 246.9796 -113209.4898 1067.6994 1.5845 0.0000 35245.5885 -52967.7176 308.7999 -88213.3062 -52788.7975 309.4507 -11980.4463 55.0799 455082.2730 -9.3897 -11.4736 SMD 2595400 -27.1186 -1.60572 -19.6393 0 0 -65.0775 PRESSURE: 2595400 -11992.3 -26.3545 223.188 -26.3545 -11805.3 -298.754 222.661 -286.626 -13832.9 GPRESSURE: 2595400 221.98 -209.827 -20.5068 50.4439 176.267 -173.755 66.1355 16.3261 -1589.12 PRESSAVG: 2595400 491.304 58.2718 -31.1969 58.2718 665.389 -89.7225 -35.2549 -78.6173 -1124.14 GPRESSAVG: 2595400 487.084 46.3811 -30.1337 52.176 664.812 -90.6972 -35.4549 -88.553 -1119.4 ENERGY: 2595400 6449.2099 12196.4342 5011.2361 255.3023 -113030.5978 895.0111 1.6645 0.0000 35272.3892 -52949.3505 309.0347 -88221.7396 -52763.6284 309.2232 -12543.4612 -396.9584 455771.7892 10.8512 10.8320 SMD 2595500 -27.0622 -1.63106 -19.8361 0 0 -51.4775 PRESSURE: 2595500 -11604.1 87.8412 171.128 87.8412 -12292.1 -101.039 161.176 -102.963 -13715.5 GPRESSURE: 2595500 626.31 93.5095 359.106 245.438 2.75065 -59.066 -37.8451 -140.481 -1534.54 PRESSAVG: 2595500 593.054 94.7696 54.3401 94.7696 593.505 -16.6009 49.2445 -12.8161 -1226.48 GPRESSAVG: 2595500 597.027 103.025 46.8901 92.1706 591.085 -28.1757 50.4972 2.98221 -1224.62 ENERGY: 2595500 6366.8165 12274.5056 5018.0514 252.3463 -113159.5487 924.4810 2.0236 0.0000 35470.4104 -52850.9139 310.7697 -88321.3243 -52662.5565 310.0369 -12537.2433 -301.8261 455338.6999 -13.3080 -12.1707 SMD 2595600 -26.8588 -1.77191 -19.9909 0 0 -40.7938 PRESSURE: 2595600 -11779.3 -111.787 -176.465 -111.787 -12295.3 116.502 -180.973 110.19 -13262.9 GPRESSURE: 2595600 544.248 -199.265 -49.3985 -57.5621 153.177 182.777 -264.201 17.7823 -992.039 PRESSAVG: 2595600 500.471 -26.081 168.949 -26.081 471.935 141.872 163.449 138.263 -1000.26 GPRESSAVG: 2595600 500.314 -28.8716 159.088 -18.8275 471.474 150.105 164.581 124.979 -1007.65 ENERGY: 2595600 6390.2506 12327.8406 4996.2249 236.4044 -113327.1215 1160.9691 1.6111 0.0000 35395.1592 -52818.6616 310.1104 -88213.8208 -52627.9210 310.1325 -12445.8397 -98.2049 454290.5046 -9.2843 -11.9541 SMD 2595700 -27.1723 -1.71431 -20.0697 0 0 -35.3827 PRESSURE: 2595700 -11769.8 42.5626 -270.954 42.5626 -11937.2 -216.958 -274.405 -222.525 -13099.2 GPRESSURE: 2595700 713.952 204.298 -62.9196 -162.909 304.095 -330.386 -174.112 5.9181 -816.887 PRESSAVG: 2595700 568.837 61.0333 -2.37825 61.0333 556.081 -10.8551 -2.28856 -16.938 -1174.7 GPRESSAVG: 2595700 559.32 50.4334 14.5695 71.7148 556.884 -5.02948 -6.62034 -18.5147 -1173.13 ENERGY: 2595700 6367.9805 12272.7837 5049.8888 272.1314 -113278.8161 1109.2737 1.8221 0.0000 35282.6635 -52922.2725 309.1248 -88204.9360 -52734.1433 310.0055 -12268.7492 67.0534 454421.9726 -16.5932 -18.9738 SMD 2595800 -27.2702 -1.75181 -20.0776 0 0 -34.9052 PRESSURE: 2595800 -11292.2 253.317 282.107 253.317 -11265.4 92.5396 282.42 83.2288 -13214.3 GPRESSURE: 2595800 718.414 53.8716 150.993 24.4413 826.781 97.7462 278.841 20.7547 -1029.7 PRESSAVG: 2595800 490.177 38.8278 -3.78974 38.8278 626.681 66.6833 -3.8877 60.0272 -1147.41 GPRESSAVG: 2595800 495.686 48.4603 -10.4248 12.3678 623.145 53.7082 -1.21493 71.0931 -1148.02 ENERGY: 2595800 6342.5596 12185.9251 5002.9713 251.7853 -113180.6153 1094.7012 2.8296 0.0000 35314.0787 -52985.7644 309.4000 -88299.8431 -52794.2571 309.8972 -11923.9646 171.8324 454777.1945 -10.1827 -9.7306 SMD 2595900 -26.9725 -1.5058 -20.2338 0 0 -24.1217 PRESSURE: 2595900 -11812.3 -20.527 -10.8641 -20.527 -11916.6 -79.4929 -12.0534 -90.7245 -13227.6 GPRESSURE: 2595900 397.414 -40.0447 -70.9822 -105.985 157.09 2.2 -188.57 -50.6984 -1200.62 PRESSAVG: 2595900 600.703 38.8043 83.0145 38.8043 491.788 56.5565 81.6639 43.7696 -1110.43 GPRESSAVG: 2595900 604.25 42.7909 81.47 45.5012 494.098 59.0371 80.1733 28.9299 -1113.58 ENERGY: 2595900 6470.4834 12228.6262 5048.8633 245.7964 -113334.7205 1137.9997 2.8237 0.0000 35245.2308 -52954.8970 308.7968 -88200.1277 -52763.3779 309.6644 -12318.8300 -215.3727 455304.2233 -5.9784 -5.0789 SMD 2596000 -26.9946 -1.31089 -20.2881 0 0 -20.4204 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2596000 -11474.4 135.087 221.722 135.087 -11294.1 -126.708 221.961 -141.37 -12850.9 GPRESSURE: 2596000 634.694 166.376 115.53 -46.3872 1083.82 -216.247 124.449 -118.898 -982.752 PRESSAVG: 2596000 583.008 45.2975 94.701 45.2975 528.867 -74.5412 88.2837 -88.0173 -1171 GPRESSAVG: 2596000 586.678 37.4269 97.2253 62.5818 532.984 -59.2176 87.6613 -84.7496 -1171.8 TIMING: 2596000 CPU: 60393.6, 0.0232927/step Wall: 60393.6, 0.0232927/step, 22.0246 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2596000 6507.7869 12338.3378 4991.6918 254.3547 -113341.9168 1044.1632 1.9056 0.0000 35292.7613 -52910.9155 309.2132 -88203.6769 -52727.4876 310.1710 -11873.1176 245.2528 455413.4704 -19.7094 -17.3784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2596000 WRITING COORDINATES TO DCD FILE AT STEP 2596000 WRITING COORDINATES TO RESTART FILE AT STEP 2596000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2596000 FINISHED WRITING RESTART VELOCITIES SMD 2596100 -26.8949 -0.982246 -20.2686 0 0 -21.842 PRESSURE: 2596100 -11323.4 92.2575 407.55 92.2575 -11766.1 -202.35 412.999 -218.58 -13084.1 GPRESSURE: 2596100 660.582 -4.30468 355.03 26.1989 409.734 -152.546 455.03 -149.939 -1044.86 PRESSAVG: 2596100 640.557 -23.6688 -16.6371 -23.6688 576.394 88.8952 -14.6164 74.0647 -1203.06 GPRESSAVG: 2596100 634.885 -12.5491 -17.1915 -27.9064 574.821 74.9476 -3.91309 83.5628 -1205.47 ENERGY: 2596100 6514.4949 12343.2733 5032.3647 252.0571 -113407.8826 1268.8029 1.0754 0.0000 35106.2367 -52889.5777 307.5790 -87995.8144 -52705.9314 310.1354 -12057.8609 8.4837 455460.9498 4.6306 1.4130 SMD 2596200 -27.1474 -1.31925 -20.3621 0 0 -15.4199 PRESSURE: 2596200 -11224 -84.8276 238.86 -84.8276 -11337.2 51.4971 257.909 38.2903 -12999.7 GPRESSURE: 2596200 855.965 118.816 40.1415 250.509 778.103 -34.0968 292.101 172.941 -671.737 PRESSAVG: 2596200 572.417 26.8829 61.3233 26.8829 620.24 101.963 78.9258 82.9038 -1219.81 GPRESSAVG: 2596200 578.049 22.0628 62.2831 22.5158 612.52 107.707 72.2807 82.3051 -1203.69 ENERGY: 2596200 6377.1433 12243.5008 5029.4316 239.4980 -113576.3834 1214.7262 0.6634 0.0000 35524.5376 -52946.8825 311.2439 -88471.4202 -52759.0337 310.1968 -11853.6421 320.7768 454874.5927 -9.0500 -4.3734 LDB: ============= START OF LOAD BALANCING ============== 60442.7 LDB: ============== END OF LOAD BALANCING =============== 60442.7 SMD 2596300 -26.9493 -1.48182 -21.0997 0 -0 35.7619 PRESSURE: 2596300 -11544.2 -434.714 270.932 -434.714 -11781.1 432.493 270.614 434.968 -13443.8 GPRESSURE: 2596300 819.576 -238.062 72.2313 -41.7207 368.804 266.866 130.714 367.653 -1009.44 PRESSAVG: 2596300 636.322 -39.4996 108.199 -39.4996 580.728 113.202 113.22 111.789 -1141.46 GPRESSAVG: 2596300 636.071 -38.72 105.913 -35.1834 588.07 114.646 119.026 102.789 -1144.92 ENERGY: 2596300 6453.6111 12337.0295 5020.9196 253.1843 -113292.8419 1056.5182 0.7954 0.0000 35211.8613 -52958.9223 308.5044 -88170.7837 -52764.2101 309.6838 -12256.3455 59.6465 454403.0425 25.1956 26.4073 LDB: ============= START OF LOAD BALANCING ============== 60445 LDB: TIME 60445 LOAD: AVG 1.54343 MAX 1.58702 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2578 LDB: TIME 60445 LOAD: AVG 1.54343 MAX 1.58702 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2578 LDB: ============== END OF LOAD BALANCING =============== 60445 SMD 2596400 -26.7662 -1.41389 -21.0976 0 -0 35.5452 PRESSURE: 2596400 -12187.9 -126.26 565.11 -126.26 -11883.7 129.272 567.307 129.689 -13167.6 GPRESSURE: 2596400 390.085 -102.175 292.569 207.788 348.965 137.937 326.006 19.3058 -1133.82 PRESSAVG: 2596400 588.625 -40.4819 89.6638 -40.4819 566.729 114.193 89.5128 115.045 -1230.05 GPRESSAVG: 2596400 585.825 -46.0164 92.8792 -43.2489 563.308 112.091 80.9496 109.762 -1237.45 ENERGY: 2596400 6447.6582 12276.1692 4984.3695 235.1285 -113212.8704 921.5359 1.3064 0.0000 35422.5689 -52924.1337 310.3505 -88346.7027 -52738.4857 310.3365 -12413.0614 -131.5911 455381.9387 -24.8996 -29.4375 SMD 2596500 -26.8624 -0.984047 -20.6651 0 -0 5.42504 PRESSURE: 2596500 -11612.2 -41.867 155.092 -41.867 -11640.2 -313.849 158.856 -326.628 -13248.8 GPRESSURE: 2596500 376.076 -87.6037 121.006 44.517 527.548 -228.687 50.197 -149.801 -1294.43 PRESSAVG: 2596500 694.109 -52.8705 118.274 -52.8705 521.166 48.5553 116.278 45.1396 -1139.83 GPRESSAVG: 2596500 692.683 -53.7589 125.678 -41.6198 519.788 44.8197 113.784 63.2986 -1143.28 ENERGY: 2596500 6429.1281 12102.2316 4978.4616 253.5380 -113205.6518 1157.0116 0.6277 0.0000 35334.1204 -52950.5327 309.5756 -88284.6530 -52765.3265 309.7924 -12167.0682 -130.2697 455565.4404 25.1494 23.0633 SMD 2596600 -27.2137 -1.50621 -20.5083 0 0 -5.53604 PRESSURE: 2596600 -11676.6 -294.678 490.224 -294.678 -11824.4 -232.558 514.501 -254.242 -12937.4 GPRESSURE: 2596600 581.395 -49.5037 260.32 -142.578 376.534 30.4491 405.2 -42.1258 -991.392 PRESSAVG: 2596600 659.077 -64.5433 46.1258 -64.5433 486.53 -14.0038 63.7394 -30.0872 -1216.78 GPRESSAVG: 2596600 651.658 -48.7038 40.1114 -76.3265 489.924 -4.88883 62.2569 -25.8651 -1211.7 ENERGY: 2596600 6452.3633 12242.9459 5034.2444 252.3022 -113607.3660 1328.5319 1.3987 0.0000 35275.7518 -53019.8278 309.0642 -88295.5796 -52832.1348 308.3450 -12146.1116 -11.1544 453174.8500 -23.7240 -23.3717 SMD 2596700 -27.1232 -1.88777 -20.8945 0 -0 21.2228 PRESSURE: 2596700 -12095.8 -298.396 -10.2875 -298.396 -11562.1 -0.574711 9.54454 -21.9645 -12856.7 GPRESSURE: 2596700 490.767 -283.579 131.867 -423.801 582.13 179.585 148.906 -82.1281 -922.59 PRESSAVG: 2596700 402.992 -55.8588 110.666 -55.8588 631.039 -45.1923 129.883 -64.0413 -1093.73 GPRESSAVG: 2596700 416.483 -71.2121 100.376 -69.479 623.559 -48.9381 147.766 -83.2363 -1096.21 ENERGY: 2596700 6364.5033 12123.4790 5050.9819 266.3032 -113526.4617 1164.9528 1.8961 0.0000 35451.8222 -53102.5231 310.6068 -88554.3453 -52907.3725 310.0652 -12171.5355 50.1023 453702.4822 -19.8998 -18.7225 SMD 2596800 -26.9629 -1.89687 -21.0968 0 -0 35.2143 PRESSURE: 2596800 -12460.8 -256.231 208.199 -256.231 -11838.2 -177.68 237.565 -198.026 -13775.4 GPRESSURE: 2596800 427.954 -145.65 417.768 -176.31 589.072 -79.1232 200.126 -14.678 -1606.83 PRESSAVG: 2596800 543.844 -40.4882 160.457 -40.4882 734.591 22.0438 182.437 -0.375957 -1190.79 GPRESSAVG: 2596800 543.697 -35.9602 162.875 -31.1646 740.891 26.6263 168.981 12.3606 -1188.69 ENERGY: 2596800 6400.9896 12101.5985 5137.7175 255.5826 -113570.2634 1173.1607 2.0600 0.0000 35418.2756 -53080.8788 310.3129 -88499.1544 -52890.1182 309.4426 -12691.4307 -196.6015 453503.7168 29.2155 31.9663 SMD 2596900 -26.8812 -1.74535 -21.2973 0 -0 49.0696 PRESSURE: 2596900 -11466.7 123.757 149.06 123.757 -11466.7 131.135 166.338 117.946 -13016.9 GPRESSURE: 2596900 659.966 67.948 -20.6285 77.4071 731.284 250.877 154.76 131.926 -1046.87 PRESSAVG: 2596900 538.546 -7.2103 15.9066 -7.2103 584.101 206.562 41.5091 191.629 -1173.15 GPRESSAVG: 2596900 529.193 -11.4398 23.738 2.04904 589.911 203.329 43.8097 189.469 -1173.41 ENERGY: 2596900 6357.6738 12242.6631 5076.3471 239.9953 -113124.8923 972.7364 1.0761 0.0000 35076.0060 -53158.3945 307.3141 -88234.4005 -52975.2414 308.8811 -11983.4451 114.7945 454057.9132 -16.8346 -18.1019 SMD 2597000 -27.2899 -1.40484 -21.2787 0 -0 47.7087 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2597000 -11979.3 562.671 120.252 562.671 -11490.6 -278.064 172.509 -309.398 -13296.7 GPRESSURE: 2597000 66.6484 328.268 -72.6198 456.967 603.742 -112.475 152.382 -170.925 -1451.34 PRESSAVG: 2597000 694.65 10.3919 62.5046 10.3919 513.186 -15.6387 87.9125 -28.8645 -1147.53 GPRESSAVG: 2597000 690.296 15.8054 54.9238 4.52036 510.261 -16.6365 87.8337 -23.8374 -1136.36 TIMING: 2597000 CPU: 60416.9, 0.0232952/step Wall: 60416.9, 0.0232952/step, 22.0205 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2597000 6407.4138 12174.9084 5117.1988 264.0154 -113485.5349 1064.8086 1.2231 0.0000 35345.0796 -53110.8871 309.6716 -88455.9667 -52921.5894 308.9057 -12255.5091 -260.3167 454893.8560 20.1029 21.3990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2597000 WRITING COORDINATES TO DCD FILE AT STEP 2597000 WRITING COORDINATES TO RESTART FILE AT STEP 2597000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2597000 FINISHED WRITING RESTART VELOCITIES SMD 2597100 -26.9469 -1.59716 -21.1849 0 -0 41.1277 PRESSURE: 2597100 -12183.9 -103.101 326.773 -103.101 -11889 221.602 340.643 201.743 -13661.5 GPRESSURE: 2597100 443.327 -136.219 371.727 -135.382 664.541 130.821 181.267 229.929 -1380.26 PRESSAVG: 2597100 548.364 115.438 112.58 115.438 605.118 -88.3449 137.661 -109.723 -1154.12 GPRESSAVG: 2597100 561.519 109.085 116.312 113.403 615.145 -95.5814 132.66 -120.556 -1166.86 ENERGY: 2597100 6440.1769 12242.1099 4993.7603 255.3762 -113518.1934 1154.2004 1.4492 0.0000 35378.9388 -53052.1817 309.9683 -88431.1205 -52869.7149 309.1305 -12578.1158 -90.7989 454223.9185 -0.2144 3.2670 SMD 2597200 -27.4381 -2.19275 -20.9219 0 -0 22.7847 PRESSURE: 2597200 -11474.5 172.251 -93.5642 172.251 -11819.7 -279.45 -83.209 -303.319 -13263.1 GPRESSURE: 2597200 1073.38 189.967 49.6056 183.852 885.962 -242.399 -21.0263 -273.398 -1085.77 PRESSAVG: 2597200 619.544 0.0193904 208.881 0.0193904 537.957 -19.5548 221.244 -40.6212 -1211.48 GPRESSAVG: 2597200 609.067 5.57626 211.047 1.60213 537.01 -23.4442 220.693 -38.6221 -1213.71 ENERGY: 2597200 6436.3643 12261.2658 5063.1974 252.1572 -113100.7585 989.6390 2.2095 0.0000 35005.3428 -53090.5825 306.6950 -88095.9253 -52905.6111 309.5636 -12185.7901 291.1887 454337.8898 -17.9937 -22.5457 SMD 2597300 -26.8399 -1.69391 -20.7937 0 -0 13.803 PRESSURE: 2597300 -11759.1 -151.935 137.494 -151.935 -11964 -192.482 133.3 -201.728 -13601.7 GPRESSURE: 2597300 584.99 -286.009 65.6092 -299.14 596.232 -43.346 59.6481 -210.116 -1214.68 PRESSAVG: 2597300 610.859 -37.054 107.933 -37.054 504.495 -73.8512 113.304 -89.9878 -1153.1 GPRESSAVG: 2597300 614.381 -45.2445 116.105 -35.795 492.684 -62.5729 122.943 -81.0937 -1150.13 ENERGY: 2597300 6360.2207 12272.5670 5057.2048 232.1591 -113767.4691 1322.8870 0.6424 0.0000 35534.0894 -52987.6987 311.3276 -88521.7881 -52806.9335 309.2594 -12441.6191 -11.1522 453464.6359 -12.5815 -14.3556 SMD 2597400 -26.8061 -1.56347 -20.4499 0 0 -10.1495 PRESSURE: 2597400 -11823.4 210.302 275.901 210.302 -12342.8 -29.2448 276.311 -42.8261 -13779.1 GPRESSURE: 2597400 373.999 240.803 -38.0249 221.056 326.318 -60.1107 52.122 -158.534 -1263.98 PRESSAVG: 2597400 621.24 -21.9484 152.942 -21.9484 492.603 -96.1995 153.931 -109.227 -1026.53 GPRESSAVG: 2597400 615.965 -14.6243 143.955 -20.0369 494.771 -91.588 141.201 -129.886 -1023.81 ENERGY: 2597400 6429.9607 12225.0931 5116.1721 249.0926 -113148.0152 901.5603 1.0335 0.0000 35215.5574 -53009.5456 308.5368 -88225.1030 -52819.6461 309.9409 -12648.4451 -187.8880 454476.8514 29.1037 28.9751 SMD 2597500 -26.7333 -1.41933 -20.9418 0 -0 23.9578 PRESSURE: 2597500 -11400.7 353.744 165.4 353.744 -11993.6 -234.935 170.204 -241.003 -13214.3 GPRESSURE: 2597500 639.27 273.462 121.649 61.3689 564.117 -206.647 153.083 -317.626 -923.266 PRESSAVG: 2597500 658.689 74.8905 144.605 74.8905 514.84 18.9205 143.59 11.8914 -1152.96 GPRESSAVG: 2597500 661.587 69.63 133.401 68.5717 514.835 15.7767 152.409 18.2091 -1148.15 ENERGY: 2597500 6327.8067 12155.6244 5119.7877 248.8296 -113472.2822 1290.4649 1.5364 0.0000 35290.5117 -53037.7208 309.1935 -88328.2325 -52847.0618 308.9270 -12202.8797 93.3737 453476.1347 6.8556 9.4239 SMD 2597600 -26.9739 -1.19423 -20.4075 0 0 -13.2372 PRESSURE: 2597600 -11710.8 317.416 8.28119 317.416 -12127.3 -170.264 16.2431 -180.431 -13405.4 GPRESSURE: 2597600 551.989 239.276 -191.577 209.763 216.295 -67.7482 -67.5153 -139.51 -1135.27 PRESSAVG: 2597600 628.457 104.094 116.596 104.094 468.033 40.121 124.651 29.3337 -1077.81 GPRESSAVG: 2597600 630.377 111.303 121.991 110.248 467.686 34.2075 124.5 35.9794 -1081.85 ENERGY: 2597600 6474.8265 12253.0291 5066.1694 246.0594 -113524.4563 1191.5529 1.9477 0.0000 35265.9172 -53024.9541 308.9780 -88290.8712 -52843.0287 309.5965 -12414.4867 -122.3285 454407.1547 6.2266 5.4031 SMD 2597700 -27.224 -1.64605 -20.1937 0 0 -28.1618 PRESSURE: 2597700 -11754.6 -10.4987 633.676 -10.4987 -11134.6 -304.052 648.164 -324.14 -12913.7 GPRESSURE: 2597700 711.219 -133.583 190.618 -8.79653 943.984 -11.0574 369.651 -190.215 -532.336 PRESSAVG: 2597700 554.845 88.2783 224.991 88.2783 548.25 10.9664 238.969 -3.69075 -1177.51 GPRESSAVG: 2597700 555.608 93.3966 229.988 92.0178 545.869 12.9913 239.015 -3.74911 -1170.1 ENERGY: 2597700 6371.5057 12210.4420 5028.8088 260.0456 -113599.1495 1319.4964 2.0833 0.0000 35334.4435 -53072.3243 309.5784 -88406.7678 -52889.1356 309.9609 -11934.2830 374.2893 454106.5134 -24.8036 -22.8755 SMD 2597800 -27.2208 -2.3745 -20.2067 0 0 -27.3244 PRESSURE: 2597800 -11792.3 312.904 79.6373 312.904 -11381.9 -359.182 87.2976 -373.666 -13122 GPRESSURE: 2597800 610.224 304.918 135.402 243.292 408.556 -47.9347 26.6424 -185.823 -1120.3 PRESSAVG: 2597800 534.281 -46.7832 186.369 -46.7832 649.887 -63.3351 197.422 -79.8125 -1196.12 GPRESSAVG: 2597800 534.109 -53.0743 185.293 -53.963 655.689 -69.6178 195.139 -75.2395 -1215.37 ENERGY: 2597800 6342.1407 12160.4130 5029.0171 257.3684 -113540.0010 1213.3593 1.4962 0.0000 35438.9478 -53097.2583 310.4940 -88536.2062 -52910.4253 309.0180 -12098.7277 -33.8388 454828.6702 -3.9848 -8.5240 SMD 2597900 -27.2297 -2.20118 -19.7291 0 0 -60.5797 PRESSURE: 2597900 -11416.6 -113.15 257.859 -113.15 -11132.1 210.224 272.248 188.27 -12605.5 GPRESSURE: 2597900 839.267 -160.348 400.055 -74.7916 1003.95 110.219 311.387 -11.5976 -526.272 PRESSAVG: 2597900 541.378 5.86922 140.84 5.86922 595.243 60.541 152.287 39.362 -1148.3 GPRESSAVG: 2597900 542.028 -0.160114 136.256 3.91737 590.004 57.2288 158.084 27.0325 -1142.36 ENERGY: 2597900 6358.8971 12283.8350 4961.7913 238.4986 -113275.2294 1121.0274 1.5829 0.0000 35243.5032 -53066.0941 308.7817 -88309.5973 -52876.3535 308.9813 -11718.0915 438.9810 455052.8791 -3.8931 -3.4441 SMD 2598000 -27.0857 -1.7011 -19.5321 0 0 -74.3377 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2598000 -12235.7 -269.331 32.4031 -269.331 -12205.1 -485.683 46.9304 -494.805 -13533 GPRESSURE: 2598000 79.5754 -74.2472 -35.2179 -230.429 146.508 -155.499 44.9641 -267.954 -1317.54 PRESSAVG: 2598000 580.203 -111.593 198.988 -111.593 498.774 -43.0052 219.688 -59.4853 -1114.44 GPRESSAVG: 2598000 577.074 -107.99 206.155 -102.903 508.002 -30.0386 209.871 -60.2137 -1108.37 TIMING: 2598000 CPU: 60440.3, 0.0233659/step Wall: 60440.3, 0.0233659/step, 22.0808 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2598000 6500.7851 12327.3126 5046.3273 253.2482 -113805.2420 1383.6592 0.8747 0.0000 35270.1122 -53022.9228 309.0148 -88293.0350 -52835.6114 309.1148 -12657.9500 -363.8182 456047.5878 -11.8218 -7.7632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2598000 WRITING COORDINATES TO DCD FILE AT STEP 2598000 WRITING COORDINATES TO RESTART FILE AT STEP 2598000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2598000 FINISHED WRITING RESTART VELOCITIES SMD 2598100 -26.6986 -1.89056 -19.21 0 0 -96.7827 PRESSURE: 2598100 -11765.8 101.646 126.373 101.646 -12249.6 -12.361 146.854 -17.3628 -13243.3 GPRESSURE: 2598100 464.717 -47.6635 68.2543 37.4771 246.629 43.8235 177.732 -23.4106 -1289.45 PRESSAVG: 2598100 673.364 -79.3634 63.9508 -79.3634 557.045 -45.1431 84.5088 -52.2853 -1203.87 GPRESSAVG: 2598100 679.992 -77.6782 57.5576 -84.0926 558.644 -49.6071 96.8291 -50.5341 -1208.56 ENERGY: 2598100 6412.9275 12267.3378 5024.7806 238.1572 -113442.1120 1049.9354 1.9155 0.0000 35490.4121 -52956.6459 310.9449 -88447.0580 -52766.3570 309.5070 -12419.5321 -192.7001 456195.7325 8.8450 10.0238 SMD 2598200 -27.002 -1.49715 -19.2604 0 0 -93.3519 PRESSURE: 2598200 -11880.5 -44.0584 585.992 -44.0584 -11913.7 208.894 608.556 191.712 -13787.1 GPRESSURE: 2598200 503.652 -22.9788 358.362 -203.83 345.286 18.2281 464.036 44.6614 -1663.9 PRESSAVG: 2598200 589.606 99.1759 78.9264 99.1759 552.567 40.84 95.3204 30.8007 -1088.02 GPRESSAVG: 2598200 589.758 91.0368 77.8918 102.508 548.295 35.4761 88.068 25.9534 -1088.24 ENERGY: 2598200 6538.5172 12307.9598 5053.3287 251.6919 -113546.3423 1192.1458 1.6620 0.0000 35308.1970 -52892.8399 309.3485 -88201.0369 -52704.9743 310.8043 -12527.0829 -271.6534 455842.3493 18.0500 16.6052 SMD 2598300 -26.694 -1.29362 -19.4742 0 0 -78.5689 PRESSURE: 2598300 -11832.2 -308.479 499.823 -308.479 -11994.3 -53.3223 517.687 -78.6303 -12554.7 GPRESSURE: 2598300 380.517 -155.487 163.633 -165.371 416.934 -76.7349 204.724 39.8505 -637.493 PRESSAVG: 2598300 665.836 -48.2722 112.268 -48.2722 472.425 92.1361 140.548 64.6934 -1095.58 GPRESSAVG: 2598300 663.702 -44.725 111.813 -49.9904 463.825 92.5431 141.317 78.7467 -1083.51 ENERGY: 2598300 6430.2057 12364.5259 5032.7467 273.3422 -112897.7545 750.9345 1.5975 0.0000 35209.3224 -52835.0797 308.4822 -88044.4021 -52653.8304 309.9392 -12127.0539 53.3195 456424.4566 14.2281 14.6710 SMD 2598400 -26.995 -1.85426 -19.646 0 0 -66.7007 PRESSURE: 2598400 -12088.5 105.698 287.256 105.698 -12262.7 -131.653 301.59 -138.219 -13724.3 GPRESSURE: 2598400 151.512 35.2287 66.7123 115.812 -16.5811 -73.2578 133.337 189.188 -1582.4 PRESSAVG: 2598400 577.021 72.1214 54.7271 72.1214 402.9 -75.1539 68.4977 -91.5383 -996.967 GPRESSAVG: 2598400 568.64 72.4269 52.445 68.9887 405.648 -70.4437 70.835 -93.5349 -1008.12 ENERGY: 2598400 6423.7444 12263.5587 5062.7551 267.4042 -113196.8129 892.6572 0.4775 0.0000 35502.0066 -52784.2093 311.0465 -88286.2159 -52602.8521 309.6772 -12691.8412 -482.4890 456024.9945 -5.6821 -11.2761 SMD 2598500 -27.3916 -2.08604 -19.3445 0 0 -87.7173 PRESSURE: 2598500 -10882 -137.732 -181.084 -137.732 -11532.2 -224.945 -169.338 -232.553 -13136.7 GPRESSURE: 2598500 1141.93 31.6362 -117.814 -173.078 577.894 -147.703 -142.342 -109.242 -841.199 PRESSAVG: 2598500 733.082 33.6954 122.335 33.6954 412.407 5.7032 131.148 0.474435 -1150.28 GPRESSAVG: 2598500 731.576 30.2105 129.98 38.1253 415.871 1.27674 133.398 10.9056 -1150.21 ENERGY: 2598500 6484.9021 12221.4129 5072.9704 262.5958 -113365.0806 1184.3330 0.4653 0.0000 35403.0871 -52735.3141 310.1798 -88138.4012 -52551.8288 311.3559 -11850.2687 292.8756 455455.7696 -1.5969 -0.9226 SMD 2598600 -27.3832 -2.29409 -19.343 0 0 -87.8943 PRESSURE: 2598600 -12318.2 -318.283 618.356 -318.283 -12340.4 -37.7123 624.909 -56.0067 -14021.1 GPRESSURE: 2598600 -291.685 -386.652 412.978 -318.855 -197.273 90.1496 378.15 -53.2004 -1877.59 PRESSAVG: 2598600 675.665 -71.4478 106.984 -71.4478 460.45 63.9792 119.489 46.678 -1119.53 GPRESSAVG: 2598600 687.583 -70.4789 101.605 -70.1171 452.979 64.0591 117.857 37.5528 -1119.29 ENERGY: 2598600 6525.0879 12336.0129 5049.0685 246.3598 -113110.0879 856.6177 1.2662 0.0000 35380.5463 -52715.1286 309.9823 -88095.6749 -52526.3617 310.9899 -12893.2205 -788.8482 455773.7071 5.5279 7.0894 SMD 2598700 -27.1704 -2.06403 -19.2505 0 0 -94.3871 PRESSURE: 2598700 -11538.6 -336.919 471.531 -336.919 -11962.6 151.183 475.319 130.679 -13160.9 GPRESSURE: 2598700 896.049 -255.23 311.422 -326.295 514.524 246.573 263.721 343.862 -829.165 PRESSAVG: 2598700 665.931 -188.998 101.797 -188.998 505.359 85.7307 103.919 69.0709 -1154.46 GPRESSAVG: 2598700 666.616 -169.543 105.67 -193.019 510.312 91.2181 93.9092 67.6148 -1155.4 ENERGY: 2598700 6483.0384 12196.8892 5007.7988 253.4675 -113031.5502 942.1835 1.5540 0.0000 35382.4064 -52764.2125 309.9986 -88146.6188 -52577.8756 310.3070 -12220.6918 193.8028 455662.8567 5.6096 7.1759 SMD 2598800 -26.8342 -2.18759 -19.2842 0 0 -92.1136 PRESSURE: 2598800 -11070.3 51.1863 -127.794 51.1863 -11802.5 188.264 -130.317 186.958 -12881.4 GPRESSURE: 2598800 1034.73 65.2637 -172.893 147.767 559.935 100.027 -234.284 84.2717 -649.604 PRESSAVG: 2598800 754.082 -9.74316 103.594 -9.74316 517.534 100.292 106.723 92.2389 -1294.2 GPRESSAVG: 2598800 749.372 -29.0502 92.8473 -17.034 523.056 90.0012 115.615 93.2634 -1296 ENERGY: 2598800 6486.9176 12219.4477 4968.7782 258.6195 -113469.9944 1382.1062 0.5525 0.0000 35353.4360 -52800.1367 309.7448 -88153.5727 -52623.2425 311.3563 -11918.0717 315.0210 454015.3813 -7.5274 -7.8559 SMD 2598900 -26.7144 -1.94111 -20.0437 0 0 -39.4134 PRESSURE: 2598900 -11866.9 -380.062 231.179 -380.062 -11823 -36.3628 237.936 -40.02 -13320.8 GPRESSURE: 2598900 359.152 -36.5594 195.1 -136.558 87.1215 1.74952 226.744 31.6852 -1233.21 PRESSAVG: 2598900 655.142 35.1687 116.562 35.1687 454.807 25.6302 117.369 20.5532 -1101.7 GPRESSAVG: 2598900 650.993 49.0735 126.367 37.7909 449.656 20.1449 113.12 19.1743 -1099.72 ENERGY: 2598900 6377.2286 12219.6671 5009.8957 261.7819 -113130.1942 1040.8808 0.4221 0.0000 35333.4904 -52886.8275 309.5701 -88220.3179 -52699.4052 310.7561 -12336.9168 -262.3107 455570.3653 2.7503 0.3092 SMD 2599000 -27.3774 -1.67884 -20.361 0 0 -17.4407 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2599000 WRITING COORDINATES TO RESTART FILE AT STEP 2599000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2599000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2599000 -11620.6 -58.3582 -4.30098 -58.3582 -11414.9 -223.064 41.0652 -247.477 -13194.7 GPRESSURE: 2599000 644.812 -10.2422 -1.59585 -21.2231 510.959 -85.1084 49.2581 5.15225 -921.514 PRESSAVG: 2599000 577.693 66.0091 99.1631 66.0091 555.988 -13.9388 117.59 -25.8066 -1136.57 GPRESSAVG: 2599000 577.155 57.8813 94.1353 81.0305 557.328 1.45702 123.173 -10.2087 -1136.31 TIMING: 2599000 CPU: 60463.8, 0.0234639/step Wall: 60463.8, 0.0234639/step, 22.1669 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2599000 6399.8324 12220.5597 5057.3711 262.6528 -113350.0610 1202.5640 1.1558 0.0000 35292.0326 -52913.8926 309.2068 -88205.9252 -52724.1712 309.7454 -12076.7229 78.0859 455928.0859 -0.9634 -0.6086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2599000 SMD 2599100 -26.7132 -1.76376 -21.0383 0 -0 29.5509 PRESSURE: 2599100 -11817 189.281 166.134 189.281 -11308.8 47.4826 163.27 51.6672 -13081.5 GPRESSURE: 2599100 344.065 151.49 112.883 202.137 654.486 160.469 145.378 196.039 -960.91 PRESSAVG: 2599100 609.943 36.1895 164.273 36.1895 477.237 48.8006 172.674 48.0759 -1098.42 GPRESSAVG: 2599100 616.26 28.0376 169.981 22.9569 470.308 47.6932 174.831 30.994 -1094.45 ENERGY: 2599100 6388.1780 12179.0928 5008.1015 251.2581 -113403.2781 1257.4416 1.0639 0.0000 35420.2279 -52897.9142 310.3300 -88318.1422 -52706.1507 309.5725 -12069.0760 12.5468 455710.7979 -3.7482 -2.6258 SMD 2599200 -26.9289 -2.12092 -21.0107 0 -0 27.559 PRESSURE: 2599200 -11628.7 36.4844 58.3445 36.4844 -11657.7 153.468 53.4001 158.383 -13448.7 GPRESSURE: 2599200 517.732 149.434 30.7053 154.246 399.367 83.4973 100.131 67.4429 -1170.46 PRESSAVG: 2599200 649.52 -23.466 67.4658 -23.466 507.004 58.9132 62.664 63.3673 -1124.82 GPRESSAVG: 2599200 650.642 -25.6659 71.0343 -14.852 514.81 50.5969 61.5839 60.7603 -1128.25 ENERGY: 2599200 6475.2781 12276.8817 4978.3876 244.5398 -113358.0994 1263.2708 0.5785 0.0000 35182.5767 -52936.5863 308.2479 -88119.1630 -52757.9758 309.3893 -12245.0161 -84.4541 455783.1612 10.5691 12.4012 SMD 2599300 -27.3253 -2.09096 -20.3608 0 0 -17.6619 PRESSURE: 2599300 -12051.8 -281.86 112.533 -281.86 -11983.7 26.5309 105.744 39.5112 -13261.7 GPRESSURE: 2599300 665.757 -151.967 -19.2086 -87.3055 342.226 167.037 74.057 28.7563 -1019.51 PRESSAVG: 2599300 634.781 -66.9805 142.174 -66.9805 521.81 129.729 138.503 138.168 -1118.53 GPRESSAVG: 2599300 638.656 -64.2416 136.449 -73.6184 521.659 138.445 129.084 134.954 -1122.85 ENERGY: 2599300 6473.0453 12276.3812 4996.0375 237.5501 -113433.7714 1302.8459 1.3086 0.0000 35272.3674 -52874.2353 309.0345 -88146.6027 -52695.8254 309.6522 -12432.4248 -3.8418 455401.3007 12.6858 12.4870 SMD 2599400 -27.2372 -2.02931 -19.3716 0 0 -86.4601 PRESSURE: 2599400 -11317.9 -38.4311 111.49 -38.4311 -11344.4 6.22227 102.3 11.7409 -13589.7 GPRESSURE: 2599400 882.19 148.608 111.522 49.3636 682.086 107.07 58.5278 110.784 -1515.77 PRESSAVG: 2599400 704.435 56.8414 25.6853 56.8414 480.152 158.445 24.4037 163.654 -1256.62 GPRESSAVG: 2599400 690.557 56.2576 28.0398 49.5576 476.371 154.955 26.348 166.104 -1252.8 ENERGY: 2599400 6506.1074 12221.1785 4974.7764 248.9893 -113478.6041 1290.5643 1.4888 0.0000 35337.1003 -52898.3991 309.6017 -88235.4994 -52713.3692 310.0733 -12083.9965 16.1690 455236.5059 -24.0113 -28.6230 SMD 2599500 -27.3071 -1.78907 -18.4016 0 0 -153.923 PRESSURE: 2599500 -11754.2 98.5207 16.0056 98.5207 -11642.4 179.502 21.0738 175.309 -13380 GPRESSURE: 2599500 580.538 14.1126 318.353 -105.605 534.514 219.918 193.183 193.042 -1163.84 PRESSAVG: 2599500 675.227 -32.9395 90.9158 -32.9395 560.684 170.788 84.3974 175.295 -1173.67 GPRESSAVG: 2599500 683.46 -22.0819 87.627 -30.2481 565.448 170.508 87.9676 174.223 -1172.41 ENERGY: 2599500 6429.3177 12246.7687 4993.6832 243.8891 -113320.3099 1103.2714 0.8567 0.0000 35382.6025 -52919.9206 310.0004 -88302.5231 -52731.1004 310.6069 -12258.8658 -16.2634 455813.6501 20.7484 25.4981 SMD 2599600 -27.1029 -1.80457 -17.9554 0 0 -184.992 PRESSURE: 2599600 -11523.7 86.738 22.4975 86.738 -12035.8 -31.473 44.8422 -37.7961 -13743.5 GPRESSURE: 2599600 734.358 -16.8629 93.3704 -55.1434 313.363 -7.6887 259.122 -25.0899 -1477.97 PRESSAVG: 2599600 627.876 -64.4286 19.8657 -64.4286 584.36 255.791 31.231 249.837 -1168.47 GPRESSAVG: 2599600 634.22 -78.5567 26.1877 -56.6428 582.977 258.067 23.9421 257.342 -1174.79 ENERGY: 2599600 6444.6288 12165.1066 5038.3543 244.2855 -113604.2482 1331.1060 1.3344 0.0000 35435.4432 -52943.9895 310.4633 -88379.4327 -52757.4407 309.9733 -12434.3314 -143.4172 455169.1945 14.5876 14.1346 SMD 2599700 -26.9885 -1.84693 -17.7474 0 0 -199.516 PRESSURE: 2599700 -11338.2 -482.933 7.92508 -482.933 -11942 301.364 26.3103 290.288 -13151.1 GPRESSURE: 2599700 623.099 -280.672 43.4038 -369.291 250.345 224.382 113.946 249.901 -1145.84 PRESSAVG: 2599700 661.433 -16.9546 64.2001 -16.9546 388.247 108.001 84.3377 100.776 -1147.45 GPRESSAVG: 2599700 652.867 -8.8882 57.9467 -10.6491 386.953 98.6594 88.8124 102.868 -1139.66 ENERGY: 2599700 6389.1455 12189.9935 5039.4765 270.8303 -113320.5437 1155.5593 1.3944 0.0000 35371.5374 -52902.6069 309.9034 -88274.1442 -52717.4425 310.2642 -12143.7491 -90.7985 454964.0519 -32.5884 -33.2810 SMD 2599800 -26.9127 -1.60557 -18.238 0 0 -165.499 PRESSURE: 2599800 -11311.7 -31.4418 -204.235 -31.4418 -11477 -98.0532 -182.936 -108.232 -12586.6 GPRESSURE: 2599800 834.955 77.8709 -71.8553 -12.4353 1021.59 -119.34 -93.9301 -156.58 -733.565 PRESSAVG: 2599800 557.613 -49.2877 39.396 -49.2877 500.838 132.196 58.1735 122.246 -1028.13 GPRESSAVG: 2599800 567.104 -46.1069 48.479 -50.9095 498.024 137.864 56.736 112.342 -1032.38 ENERGY: 2599800 6375.2158 12422.8925 5002.8675 255.6285 -113512.2414 1276.5012 1.2434 0.0000 35303.5298 -52874.3626 309.3076 -88177.8924 -52694.8904 310.4726 -11791.7767 374.3278 455095.9404 10.1085 10.9147 SMD 2599900 -27.0257 -1.31959 -19.1267 0 0 -103.822 PRESSURE: 2599900 -11703.3 328.186 93.4809 328.186 -11701.6 331.739 109.908 323.925 -13183.2 GPRESSURE: 2599900 620.477 236.814 107.235 139.281 799.121 206.855 96.7537 430.716 -959.028 PRESSAVG: 2599900 551.548 40.9373 -24.4754 40.9373 536.422 -9.74224 -6.13186 -17.5227 -1157.44 GPRESSAVG: 2599900 548.325 42.6481 -30.2513 26.0378 542.518 -18.6762 -1.90829 -8.66382 -1157.94 ENERGY: 2599900 6383.1593 12319.5411 5003.6740 250.6366 -113439.7564 1267.1038 1.8570 0.0000 35333.6421 -52880.1426 309.5714 -88213.7847 -52694.1868 310.7368 -12196.0522 153.5235 454920.9506 -23.1572 -22.3660 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2600000 -26.9198 -1.42424 -19.8569 0 0 -53.1569 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2600000 -11929.6 57.8308 29.7185 57.8308 -11298.6 196.173 40.5664 191.76 -12724.5 GPRESSURE: 2600000 860.956 41.7134 81.7381 138.999 813.317 313.309 49.2907 147.532 -626.672 PRESSAVG: 2600000 495.806 68.9067 29.4503 68.9067 555.965 104.566 46.569 95.4648 -1150.41 GPRESSAVG: 2600000 496.517 70.2531 23.5392 76.8104 548.508 118.648 49.835 94.1181 -1150.12 TIMING: 2600000 CPU: 60487, 0.0232622/step Wall: 60487, 0.0232622/step, 21.9698 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600000 6412.0929 12286.8565 5020.3594 250.1546 -113518.2670 1348.0372 0.7096 0.0000 35275.6030 -52924.4539 309.0629 -88200.0568 -52745.6654 309.7076 -11984.2280 349.2007 454735.7287 -32.8803 -35.0316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600000 WRITING COORDINATES TO DCD FILE AT STEP 2600000 WRITING COORDINATES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART VELOCITIES SMD 2600100 -27.0173 -1.39061 -20.2628 0 0 -25.0275 PRESSURE: 2600100 -11746.4 -62.7894 -157.374 -62.7894 -11628.7 -109.097 -145.144 -118.048 -12937.2 GPRESSURE: 2600100 911.564 -108.896 -69.5151 52.1029 658.512 101.711 -136.294 -99.7604 -761.042 PRESSAVG: 2600100 470.934 75.1681 80.6671 75.1681 507.41 21.4703 88.4963 14.5947 -916.187 GPRESSAVG: 2600100 473.14 74.9381 86.7819 73.6835 509.104 22.7118 70.6338 8.04903 -919.987 ENERGY: 2600100 6430.8800 12225.4463 5039.2495 274.7247 -113534.3476 1216.1593 1.3640 0.0000 35421.8128 -52924.7111 310.3439 -88346.5238 -52738.2934 309.5567 -12104.1146 269.6781 455109.4117 20.7189 20.7525 SMD 2600200 -27.1678 -1.37331 -19.907 0 0 -49.8134 PRESSURE: 2600200 -11300.1 -440.27 -128.378 -440.27 -11460.9 496.715 -89.7425 476.095 -12855.4 GPRESSURE: 2600200 972.002 -385.252 159.679 -163.762 780.791 328.693 139.032 364.06 -850.313 PRESSAVG: 2600200 502.709 54.2886 108.18 54.2886 466.385 -30.8868 136.993 -45.363 -1033.41 GPRESSAVG: 2600200 499.785 47.4558 108.952 54.2019 461.962 -38.3848 153.991 -48.0788 -1029.32 ENERGY: 2600200 6305.1731 12386.2552 5047.3346 251.2794 -113746.6206 1412.4782 1.6256 0.0000 35427.7811 -52914.6934 310.3962 -88342.4744 -52723.9414 310.6503 -11872.1736 300.8264 454534.2652 -21.4377 -22.5236 LDB: ============= START OF LOAD BALANCING ============== 60536.1 LDB: ============== END OF LOAD BALANCING =============== 60536.1 SMD 2600300 -27.082 -1.69263 -19.7446 0 0 -61.1687 PRESSURE: 2600300 -11774 -179.287 123.74 -179.287 -11689.8 259.11 140.182 251.218 -13361.5 GPRESSURE: 2600300 344.727 18.1394 72.8078 -64.2491 259.414 93.0806 128.51 368.998 -1409.81 PRESSAVG: 2600300 623.139 -60.4705 1.18392 -60.4705 466.904 51.3332 33.0316 33.4437 -1079.98 GPRESSAVG: 2600300 609.044 -56.7882 6.06122 -64.1008 473.05 58.244 28.3032 37.7682 -1083.29 ENERGY: 2600300 6365.1766 12297.5409 5069.1194 239.5005 -113264.8555 855.3524 1.1936 0.0000 35579.3978 -52857.5744 311.7246 -88436.9722 -52665.5875 310.2401 -12275.1167 -268.5552 455981.2542 3.3529 -0.4003 LDB: ============= START OF LOAD BALANCING ============== 60538.4 LDB: TIME 60538.4 LOAD: AVG 1.5414 MAX 1.59304 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25864 LDB: TIME 60538.4 LOAD: AVG 1.5414 MAX 1.59304 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25864 LDB: ============== END OF LOAD BALANCING =============== 60538.4 SMD 2600400 -26.7895 -2.01837 -19.4841 0 0 -79.3413 PRESSURE: 2600400 -11604.7 406.009 258.844 406.009 -11827.6 319.115 271.069 308.193 -13686.3 GPRESSURE: 2600400 428.915 287.017 121.845 212.46 255.247 380.949 249.997 100.834 -1464.59 PRESSAVG: 2600400 701.243 -3.95542 12.1919 -3.95542 530.111 19.3766 24.0002 9.08087 -1073.11 GPRESSAVG: 2600400 704.615 -8.35109 2.648 2.22512 528.155 25.0266 30.528 18.5993 -1060.52 ENERGY: 2600400 6472.6471 12292.4370 5052.5119 265.0338 -113409.8431 1116.3781 1.5331 0.0000 35385.1612 -52824.1408 310.0228 -88209.3020 -52636.7604 310.3935 -12372.8581 -260.1435 455419.0886 52.7490 57.4150 SMD 2600500 -27.0323 -1.79632 -19.4616 0 0 -80.9738 PRESSURE: 2600500 -11453 200.391 137.931 200.391 -11651.4 133.102 147.313 115.257 -13069 GPRESSURE: 2600500 639.489 104.547 69.3346 261.889 505.859 234.68 187.046 181.368 -1148.49 PRESSAVG: 2600500 707.498 103.447 58.2149 103.447 335.42 71.8219 69.1013 61.4932 -1009.81 GPRESSAVG: 2600500 721.886 101.055 62.9629 101.299 329.222 70.8192 73.2631 65.6654 -1020.23 ENERGY: 2600500 6467.1402 12341.6328 5019.8844 246.4190 -113395.2219 1048.4919 1.1435 0.0000 35328.1530 -52942.3571 309.5233 -88270.5101 -52763.5929 310.8872 -12057.7943 -1.0466 455594.1370 11.0351 10.2929 SMD 2600600 -27.3281 -1.63366 -19.5159 0 0 -77.2674 PRESSURE: 2600600 -11023.1 113.63 305.331 113.63 -11948.9 -222.363 334.856 -254.291 -13288.5 GPRESSURE: 2600600 1026.38 196.79 53.8384 189.856 414.013 49.0473 114.387 -79.2762 -1014.09 PRESSAVG: 2600600 756.74 -9.83761 5.09454 -9.83761 414.52 -12.4862 18.9234 -33.5831 -1221.17 GPRESSAVG: 2600600 747.321 -6.23932 4.26132 -7.24949 421.028 -7.53174 10.3625 -45.0061 -1213.96 ENERGY: 2600600 6442.4448 12338.1265 4962.8087 244.7224 -113685.4925 1441.3875 0.8751 0.0000 35360.4585 -52894.6690 309.8063 -88255.1275 -52711.1628 310.4360 -12086.8449 142.1000 454136.1909 -16.6360 -15.2051 SMD 2600700 -27.2043 -1.88843 -19.8484 0 0 -54.2338 PRESSURE: 2600700 -11850.6 295.483 -163.229 295.483 -12006.6 -350.043 -152.567 -357.069 -13047.9 GPRESSURE: 2600700 538.407 197.422 -19.4687 172.226 384.715 -76.9592 40.1843 -101.313 -938.587 PRESSAVG: 2600700 645.938 19.6264 105.785 19.6264 531.014 72.092 118.338 55.7621 -1129.13 GPRESSAVG: 2600700 650.572 28.8717 116.635 10.499 528.291 51.1607 114.925 57.0402 -1129.72 ENERGY: 2600700 6540.1748 12254.4806 4983.5050 246.5848 -113455.7874 1239.8361 0.4500 0.0000 35287.4129 -52903.3432 309.1664 -88190.7561 -52712.4998 310.9213 -12301.6896 -5.1551 454958.6259 15.9392 16.3824 SMD 2600800 -27.317 -1.92899 -19.8898 0 0 -51.4254 PRESSURE: 2600800 -11793.1 -297.374 -22.5765 -297.374 -11970 -53.9421 -7.0386 -61.2371 -13333.6 GPRESSURE: 2600800 510.157 -286.444 14.5053 -315.799 448.116 198.303 264.945 341.348 -1250 PRESSAVG: 2600800 627.317 21.1152 81.1445 21.1152 510.715 48.0172 100.283 35.2665 -1125.36 GPRESSAVG: 2600800 620.26 22.2935 76.7537 22.4214 515.883 52.135 105.619 30.8395 -1125.24 ENERGY: 2600800 6420.4484 12308.6774 5035.5233 248.0339 -113416.0402 1097.0287 0.5540 0.0000 35393.7670 -52912.0075 310.0982 -88305.7745 -52725.2469 310.2893 -12365.5677 -97.2411 454335.6382 4.2235 3.6344 SMD 2600900 -27.1993 -2.31038 -20.1057 0 0 -36.4962 PRESSURE: 2600900 -12130.5 -304.455 -201.993 -304.455 -11430.8 -312.097 -181.017 -323.532 -13120.9 GPRESSURE: 2600900 350.214 -170.376 -84.6565 -238.177 747.259 162.467 165.542 4.43587 -914.25 PRESSAVG: 2600900 606.129 -212.859 20.237 -212.859 542.717 -44.7206 38.6344 -51.8248 -1139.68 GPRESSAVG: 2600900 604.338 -241.743 19.3706 -204.869 539.343 -36.63 44.1402 -44.998 -1142.46 ENERGY: 2600900 6530.7168 12266.5625 5036.6073 236.4722 -113571.6562 1206.4341 1.5776 0.0000 35332.2265 -52961.0591 309.5590 -88293.2855 -52781.6460 309.9792 -12227.3832 61.0747 454425.5137 3.0562 0.4066 SMD 2601000 -27.0955 -2.20307 -19.3407 0 0 -89.719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2601000 -11624.3 -324.839 -429.895 -324.839 -11462.9 -214.71 -409.421 -219.467 -12893.1 GPRESSURE: 2601000 672.996 -228.813 -129.822 -225.81 649.839 -72.6287 -61.0182 142.814 -888.303 PRESSAVG: 2601000 542.599 -90.3485 19.5879 -90.3485 572.049 -60.1545 42.0715 -70.3019 -1139.62 GPRESSAVG: 2601000 550.512 -74.8481 19.7046 -95.693 574.453 -53.6548 38.2452 -71.3209 -1144.58 TIMING: 2601000 CPU: 60510.5, 0.0234507/step Wall: 60510.5, 0.0234507/step, 22.1413 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2601000 6405.4163 12308.3750 5047.7975 246.8154 -113729.2572 1370.5209 1.7612 0.0000 35323.4792 -53025.0917 309.4824 -88348.5709 -52836.0288 309.9281 -11993.4631 144.8441 454498.7737 -8.3253 -6.5379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2601000 WRITING COORDINATES TO DCD FILE AT STEP 2601000 WRITING COORDINATES TO RESTART FILE AT STEP 2601000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2601000 FINISHED WRITING RESTART VELOCITIES SMD 2601100 -26.9265 -1.50491 -19.2048 0 0 -99.2266 PRESSURE: 2601100 -12054.1 248.041 372.205 248.041 -11515.2 160.661 379.524 151.532 -13484.6 GPRESSURE: 2601100 125.106 119.812 323.1 157.634 535.751 112.203 89.6247 92.7376 -1256.12 PRESSAVG: 2601100 484.131 10.9725 82.0573 10.9725 500.743 26.3404 94.6591 19.547 -1062.31 GPRESSAVG: 2601100 478.379 5.58109 81.4647 11.8685 499.13 11.7953 97.6505 21.517 -1054.94 ENERGY: 2601100 6342.9303 12341.7751 5068.7869 262.0716 -113464.4796 1082.6482 0.6069 0.0000 35369.3479 -52996.3128 309.8842 -88365.6607 -52806.3506 309.1796 -12351.3011 -198.4204 455473.7738 -25.8128 -25.8106 SMD 2601200 -26.5701 -1.36097 -19.0565 0 0 -109.602 PRESSURE: 2601200 -12008.6 186.642 49.7632 186.642 -11750.6 -212.968 56.2154 -213.445 -13083.2 GPRESSURE: 2601200 403.264 71.4947 -141.093 112.747 565.586 69.4473 -19.5292 103.017 -1042.49 PRESSAVG: 2601200 491.482 72.4703 -42.7515 72.4703 565.763 -59.6683 -38.1601 -62.4128 -1073.91 GPRESSAVG: 2601200 500.969 79.5837 -43.1692 69.51 567.898 -57.6118 -41.752 -62.2658 -1076.16 ENERGY: 2601200 6371.0448 12362.9210 5036.3117 267.1634 -113666.9920 1357.3219 0.8990 0.0000 35215.8820 -53055.4482 308.5397 -88271.3302 -52866.7444 309.5243 -12280.8116 -24.5452 456118.0456 -5.5537 -2.4318 SMD 2601300 -26.4907 -1.87525 -19.3581 0 0 -88.7207 PRESSURE: 2601300 -11926 98.2228 -138.682 98.2228 -12200 -645.914 -134.756 -641.787 -13391.4 GPRESSURE: 2601300 572.721 161.305 -128.55 223.076 130.665 -395.06 -48.228 -254.337 -1359.8 PRESSAVG: 2601300 562.945 10.6133 6.37467 10.6133 559.752 -106.428 9.83979 -104.991 -1177.97 GPRESSAVG: 2601300 555.684 15.5897 1.74087 6.56772 558.759 -96.3394 6.56898 -108.562 -1182.07 ENERGY: 2601300 6334.1473 12493.4490 5063.2696 258.2522 -113362.9307 974.5754 0.8967 0.0000 34996.7336 -53241.6068 306.6196 -88238.3403 -53046.8698 308.7026 -12505.7920 -218.8051 455358.9837 -18.4246 -22.5426 SMD 2601400 -26.7753 -2.21177 -19.7424 0 0 -62.0833 PRESSURE: 2601400 -12218.3 271.692 -100.938 271.692 -11755.7 -412.083 -95.4751 -411.29 -13310.7 GPRESSURE: 2601400 264.735 173.276 -243.232 93.2113 375.102 -137.34 -117.667 -271.735 -1103.25 PRESSAVG: 2601400 574.331 5.59027 31.9365 5.59027 584.705 -185.737 38.8507 -185.797 -1030.82 GPRESSAVG: 2601400 577.99 -2.59482 34.7348 -1.75099 584.053 -195.109 35.7857 -175.087 -1034.7 ENERGY: 2601400 6368.2260 12325.5575 5022.9310 260.9364 -113515.1777 1160.7755 0.5677 0.0000 35075.6687 -53300.5150 307.3112 -88376.1837 -53103.8633 308.6238 -12428.2344 -154.4702 455599.7045 42.7379 42.4487 SMD 2601500 -27.1788 -1.82465 -19.9529 0 0 -47.5333 PRESSURE: 2601500 -11600.6 166.741 34.0915 166.741 -11326.6 240.656 34.8462 226.303 -13499.5 GPRESSURE: 2601500 766.068 101.266 -38.2168 65.4935 663.921 116.724 -1.41042 244.27 -1093.71 PRESSAVG: 2601500 564.695 64.0465 -49.3229 64.0465 567.957 -118.403 -45.3135 -124.944 -1117.56 GPRESSAVG: 2601500 552.573 63.9566 -51.6928 74.2313 569.033 -125.097 -42.4602 -121.438 -1114.94 ENERGY: 2601500 6419.1177 12374.1305 4995.8060 240.9336 -113638.2992 1268.9689 0.7482 0.0000 35131.4100 -53207.1843 307.7996 -88338.5943 -53022.0424 308.0453 -12142.2133 112.0923 455868.1661 5.0314 2.2214 SMD 2601600 -27.1939 -1.58574 -20.1916 0 0 -31.0165 PRESSURE: 2601600 -11340.2 108.72 -276.648 108.72 -11695.6 -296.042 -267.654 -302.422 -13248.9 GPRESSURE: 2601600 814.014 -62.2084 -54.7831 -25.4943 650.2 -319.723 90.8616 -481.196 -1033.02 PRESSAVG: 2601600 653.591 98.234 53.564 98.234 596.893 5.35322 62.1439 -6.42394 -1318.44 GPRESSAVG: 2601600 658.108 90.8631 54.7638 111.843 597.064 16.5616 60.4298 -22.8077 -1315.32 ENERGY: 2601600 6477.7177 12309.6022 5056.7949 264.2188 -113819.0481 1465.4991 0.9095 0.0000 35048.1766 -53196.1294 307.0703 -88244.3060 -53017.6236 308.8680 -12094.9021 143.7317 454911.9152 -22.6508 -20.0494 SMD 2601700 -26.7481 -1.37509 -20.3182 0 0 -22.2901 PRESSURE: 2601700 -11360.8 213.808 100.866 213.808 -11474.3 64.1687 95.4596 69.6606 -13444.8 GPRESSURE: 2601700 720.521 38.1446 41.4569 9.06591 513.193 81.9075 -3.0296 17.8675 -1105.65 PRESSAVG: 2601700 625.905 134.796 -33.6893 134.796 655.914 15.3575 -32.4493 16.2708 -1281.66 GPRESSAVG: 2601700 635.74 140.141 -28.2662 127.353 648.837 8.37714 -31.707 23.709 -1282.28 ENERGY: 2601700 6402.7502 12232.6354 5059.0593 239.7363 -113366.5807 1150.9895 1.5067 0.0000 35110.3750 -53169.5281 307.6153 -88279.9031 -52982.0058 308.3606 -12093.3311 42.6872 455174.3061 0.0535 0.7644 SMD 2601800 -27.0301 -1.38345 -20.0764 0 0 -39.1551 PRESSURE: 2601800 -11974.7 327.05 99.9461 327.05 -11537.6 -86.3547 108.069 -74.8179 -13640.5 GPRESSURE: 2601800 284.724 -44.3115 29.0437 -0.0534783 722.902 -94.0147 84.2387 22.0628 -1272.54 PRESSAVG: 2601800 618.013 78.2524 -11.3347 78.2524 563.647 59.6462 -1.36839 62.4227 -1165.18 GPRESSAVG: 2601800 615.045 80.4477 -22.3449 71.4048 574.342 60.1612 6.74589 66.2021 -1167.13 ENERGY: 2601800 6364.0103 12202.7808 5053.2175 248.1972 -113562.8271 1333.2657 1.7626 0.0000 35110.1482 -53249.4448 307.6133 -88359.5929 -53058.8066 308.6770 -12384.2642 -88.3062 455708.7472 5.4939 7.4196 SMD 2601900 -27.5073 -2.01803 -20.1127 0 0 -36.7085 PRESSURE: 2601900 -11826.3 146.415 49.8648 146.415 -11716.9 210.279 90.0749 207.604 -13324.7 GPRESSURE: 2601900 552.175 -280.061 18.5035 -14.0992 729.155 103.834 106.107 109.405 -1300.68 PRESSAVG: 2601900 598.786 54.867 -29.4733 54.867 659.212 -121.854 -16.6817 -111.094 -1252.99 GPRESSAVG: 2601900 599.424 52.6095 -28.8718 63.3074 659.68 -118.092 -20.0167 -108.124 -1260.27 ENERGY: 2601900 6522.7364 12304.8734 5031.7622 240.4956 -113654.1902 1331.3591 3.1584 0.0000 35019.1951 -53200.6099 306.8164 -88219.8050 -53013.1924 308.0627 -12289.3131 -6.4485 456080.1864 1.6700 -0.3887 SMD 2602000 -27.0468 -2.35756 -20.2172 0 0 -29.518 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2602000 -11563.4 -98.7957 44.8405 -98.7957 -11599.5 58.3323 48.6721 61.3103 -13114.6 GPRESSURE: 2602000 449.403 -18.1501 40.9362 -138.059 578.374 112.39 -130.207 104.695 -1293.1 PRESSAVG: 2602000 606.724 -10.8603 27.3144 -10.8603 687.313 2.8781 43.1819 6.39062 -1264.97 GPRESSAVG: 2602000 600.476 -0.528517 27.6323 -23.7479 678.181 9.89468 42.3228 -6.36193 -1257.01 TIMING: 2602000 CPU: 60534, 0.0235706/step Wall: 60534, 0.0235706/step, 22.248 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2602000 6311.2804 12285.5928 5006.0869 290.8871 -113355.6349 1121.1150 0.9923 0.0000 35153.4529 -53186.2274 307.9927 -88339.6803 -52997.8087 308.7119 -12092.4896 -88.4410 456006.3187 9.6905 7.2155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2602000 WRITING COORDINATES TO DCD FILE AT STEP 2602000 WRITING COORDINATES TO RESTART FILE AT STEP 2602000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2602000 FINISHED WRITING RESTART VELOCITIES SMD 2602100 -27.2045 -2.03765 -19.9339 0 0 -49.2675 PRESSURE: 2602100 -11544.1 -333.676 -102.024 -333.676 -11304.6 -251.35 -96.5744 -251.313 -12718 GPRESSURE: 2602100 682.546 -70.9233 -119.139 -238.523 809.314 -45.0107 -185.006 -138.784 -753.945 PRESSAVG: 2602100 500.965 -69.996 -124.043 -69.996 586.136 -25.2083 -119.256 -25.7475 -1121.18 GPRESSAVG: 2602100 506.971 -70.4047 -114.495 -48.8828 583.58 -35.7796 -128.508 -13.9972 -1117.27 ENERGY: 2602100 6438.8009 12307.0352 4982.4410 232.0432 -113674.3871 1325.3049 1.4751 0.0000 35234.6783 -53152.6085 308.7043 -88387.2867 -52971.7145 309.4484 -11855.5376 245.9714 454199.0064 -11.3587 -8.9054 SMD 2602200 -26.9906 -1.84381 -19.7584 0 0 -61.5319 PRESSURE: 2602200 -11810 -193.591 221.504 -193.591 -11640.2 -318.481 237.205 -329.679 -12686.2 GPRESSURE: 2602200 468.614 -21.2076 135.37 -150.708 493.442 8.24233 54.6035 97.3775 -973.416 PRESSAVG: 2602200 489.42 -18.0862 -2.53602 -18.0862 565.068 -135.739 13.3759 -143.675 -1070.75 GPRESSAVG: 2602200 489.623 -27.7652 -19.1195 -31.124 578.781 -127.18 23.0511 -142.222 -1080.17 ENERGY: 2602200 6455.8046 12206.4937 5025.8036 244.8247 -113561.6585 1203.6265 1.5005 0.0000 35287.1708 -53136.4341 309.1642 -88423.6048 -52951.6296 309.2286 -12045.5046 -3.7868 455686.2000 -5.4201 -3.9235 SMD 2602300 -27.1151 -1.98022 -19.9591 0 0 -47.6579 PRESSURE: 2602300 -11122.2 -395.645 -132.266 -395.645 -11084.7 -175.426 -111.566 -188.978 -12916 GPRESSURE: 2602300 788.764 -179.101 -136.662 -204.573 834.391 -104.31 -141.349 -72.4174 -1044.95 PRESSAVG: 2602300 574.353 -12.1094 -38.8863 -12.1094 570.624 22.4138 -21.4394 10.3804 -1171.66 GPRESSAVG: 2602300 577.334 -5.20838 -31.2244 -11.125 566.815 20.6711 -10.7163 15.7959 -1166.34 ENERGY: 2602300 6427.7312 12433.0937 4986.8889 235.8031 -113374.3916 1001.7469 2.8234 0.0000 35126.0305 -53160.2738 307.7524 -88286.3042 -52976.3365 308.9131 -11707.6371 192.7343 455040.6895 -8.8931 -7.3988 SMD 2602400 -27.1314 -1.70273 -20.0546 0 0 -41.0894 PRESSURE: 2602400 -11298.1 -221.727 -189.843 -221.727 -11487.1 201.736 -181.091 192.337 -12953.7 GPRESSURE: 2602400 837.129 58.9901 -88.7756 -233.84 976.653 103.643 -217.022 303.549 -655.359 PRESSAVG: 2602400 538.875 -50.2195 46.716 -50.2195 686.483 -14.4271 63.1667 -25.1709 -1269.03 GPRESSAVG: 2602400 539.369 -50.9853 53.1789 -60.5565 684.277 -19.3353 56.172 -43.7084 -1264.69 ENERGY: 2602400 6420.0569 12336.7557 5037.3681 249.8629 -113599.4263 1237.5912 1.7267 0.0000 35247.4802 -53068.5846 308.8165 -88316.0647 -52877.1220 309.1751 -11912.9657 386.1409 454520.6137 -14.5576 -13.6811 SMD 2602500 -27.1748 -1.56574 -20.3063 0 0 -23.6686 PRESSURE: 2602500 -12073.5 -97.5417 168.446 -97.5417 -11658.1 -58.4776 183.803 -82.8901 -13728.6 GPRESSURE: 2602500 486.034 135.163 337.413 -32.5009 817.852 -140.779 170.095 23.0897 -1129.14 PRESSAVG: 2602500 707.751 -140.334 -38.7114 -140.334 622.553 11.8715 -29.8847 -3.93664 -1266.14 GPRESSAVG: 2602500 702.963 -139.387 -42.6462 -135.706 633.139 13.6898 -30.7552 -4.53083 -1263.04 ENERGY: 2602500 6432.1535 12232.7238 5033.6607 243.4039 -113533.2799 1153.1589 1.8362 0.0000 35528.9215 -52907.4214 311.2823 -88436.3429 -52718.8916 310.0215 -12486.7375 58.2479 454781.8445 21.3874 24.3537 SMD 2602600 -27.2164 -1.86937 -20.5573 0 0 -6.30249 PRESSURE: 2602600 -12077.1 -287.464 288.843 -287.464 -11387.4 82.9296 278.733 74.78 -13098 GPRESSURE: 2602600 621.405 -85.8527 296.124 -164.362 940.218 -43.502 165.008 139.052 -867.553 PRESSAVG: 2602600 536.236 -99.0572 58.5735 -99.0572 672.925 1.00053 57.2027 -11.0942 -1202.81 GPRESSAVG: 2602600 538.504 -107.3 62.6616 -85.5744 661.09 -4.00543 42.2565 -2.4266 -1212.36 ENERGY: 2602600 6418.0627 12255.6098 5079.5325 263.1272 -113389.4721 1053.1433 1.9989 0.0000 35332.8725 -52985.1252 309.5647 -88317.9977 -52802.0738 310.4979 -12187.4846 231.3568 454718.4268 2.1164 -4.2569 SMD 2602700 -27.2644 -2.04841 -20.8973 0 -0 17.2506 PRESSURE: 2602700 -11647.7 -266.099 70.9213 -266.099 -11092.2 -79.2443 56.7628 -78.6422 -13015.2 GPRESSURE: 2602700 655.038 -246.857 35.0422 -253.801 1097.87 -157.391 34.4668 -75.9506 -1018.59 PRESSAVG: 2602700 586.535 -29.2385 129.012 -29.2385 665.496 13.2129 124.262 7.10607 -1230.05 GPRESSAVG: 2602700 578.724 -31.5045 121.569 -41.7333 657.507 13.2255 134.624 9.18945 -1225.76 ENERGY: 2602700 6497.9327 12357.0006 5053.3924 257.7310 -113641.3008 1318.3940 1.2116 0.0000 35098.3554 -53057.2830 307.5100 -88155.6383 -52873.1697 309.8449 -11918.3626 244.7724 454841.2384 7.3270 3.4905 SMD 2602800 -26.7707 -2.40002 -20.747 0 -0 6.73606 PRESSURE: 2602800 -11679.6 -143.991 -200.933 -143.991 -11985.8 46.6902 -192.227 61.6453 -13973.9 GPRESSURE: 2602800 547.317 -74.9472 -195.277 -148.832 318.413 188.016 -133.647 151.85 -1821.92 PRESSAVG: 2602800 628.248 -17.8516 53.6255 -17.8516 684.674 57.7369 50.4442 64.2522 -1433.75 GPRESSAVG: 2602800 633.656 -13.9387 49.1286 -19.8747 692.848 63.9644 47.9734 54.833 -1431.18 ENERGY: 2602800 6419.6244 12117.7633 5117.7968 242.1931 -113267.4794 1016.2700 1.7580 0.0000 35273.6734 -53078.4004 309.0460 -88352.0738 -52892.7049 309.8434 -12546.4505 -318.7297 455741.3691 -40.2773 -34.8915 SMD 2602900 -26.6343 -2.41165 -20.6478 0 0 -0.219801 PRESSURE: 2602900 -11296.6 -213.353 -44.3624 -213.353 -11712.2 -240.001 -31.7299 -219.821 -13697.2 GPRESSURE: 2602900 939.479 -114.284 -69.6896 -53.5972 511.804 -120.49 26.3367 -140.73 -1180.04 PRESSAVG: 2602900 649.96 -129.935 88.2719 -129.935 639.718 77.787 103.293 95.4295 -1387.14 GPRESSAVG: 2602900 651.41 -120.802 96.9837 -128.94 645.085 72.0719 108.037 100.268 -1389.26 ENERGY: 2602900 6527.6383 12213.4056 5016.8540 238.7572 -113439.7355 1162.7005 2.7866 0.0000 35197.5005 -53080.0927 308.3786 -88277.5932 -52890.5765 309.1666 -12235.3038 90.4130 454977.0705 -32.4890 -30.9206 SMD 2603000 -26.603 -2.59732 -20.5313 0 0 -8.38745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2603000 -12099.4 -156.586 35.2972 -156.586 -11772.9 322.921 52.5493 325.535 -14198.5 GPRESSURE: 2603000 36.1118 -118.728 104.324 -92.8143 225.106 179.965 155.586 278.886 -1738.49 PRESSAVG: 2603000 721.799 0.164117 -8.88979 0.164117 710.106 -52.9378 5.7784 -37.9344 -1440.63 GPRESSAVG: 2603000 723.712 -1.64182 -6.15682 3.98809 699.622 -46.5166 3.28916 -35.3258 -1437.16 TIMING: 2603000 CPU: 60557.5, 0.0234785/step Wall: 60557.5, 0.0234785/step, 22.1546 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2603000 6418.1428 12325.0175 5011.5304 230.7057 -113273.6448 898.2718 0.8419 0.0000 35374.3351 -53014.7997 309.9279 -88389.1347 -52822.9499 309.5208 -12690.2675 -492.4242 455487.2806 -2.9080 -4.6087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2603000 WRITING COORDINATES TO DCD FILE AT STEP 2603000 WRITING COORDINATES TO RESTART FILE AT STEP 2603000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2603000 FINISHED WRITING RESTART VELOCITIES SMD 2603100 -26.7241 -2.53793 -20.5581 0 0 -6.59698 PRESSURE: 2603100 -11762.9 -239.48 -75.1905 -239.48 -11282.5 228.103 -69 228.486 -13144 GPRESSURE: 2603100 595.557 37.8828 -91.9553 -311.123 917.803 140.39 164.387 168.504 -874.988 PRESSAVG: 2603100 673.992 -60.976 -8.46818 -60.976 630.085 57.4024 -1.36614 57.6152 -1334.37 GPRESSAVG: 2603100 670.356 -63.4428 -2.86154 -59.9081 642.306 45.2417 -10.1702 53.639 -1332.62 ENERGY: 2603100 6405.8964 12351.0739 5064.0143 235.9605 -113555.1652 1268.2928 1.3155 0.0000 35202.7134 -53025.8983 308.4243 -88228.6118 -52845.3549 309.0818 -12063.1413 212.7908 454285.2316 -10.0974 -6.6517 SMD 2603200 -26.6364 -1.85287 -20.0362 0 0 -42.9271 PRESSURE: 2603200 -11571.1 -103.204 337.358 -103.204 -11414.6 71.4611 343.925 63.9986 -13696.5 GPRESSURE: 2603200 649.338 82.4413 326.231 -21.5948 928.825 -90.4212 234.484 75.9099 -1292.59 PRESSAVG: 2603200 584.776 -13.0769 84.8572 -13.0769 724.719 46.2377 96.8031 44.6179 -1273.19 GPRESSAVG: 2603200 590.696 -9.48024 72.4029 -21.5352 722.229 49.9083 106.459 40.9297 -1275.89 ENERGY: 2603200 6488.8097 12254.9046 5008.6487 238.2395 -113649.2842 1337.7162 2.4406 0.0000 35349.7246 -52968.8001 309.7123 -88318.5247 -52778.2544 309.7309 -12227.3826 95.1906 454933.0146 12.1020 12.3454 SMD 2603300 -26.7604 -0.919524 -19.8029 0 0 -59.2023 PRESSURE: 2603300 -12570.1 -67.9349 -340.632 -67.9349 -12285.2 7.72162 -312.28 -8.57215 -14387.4 GPRESSURE: 2603300 -35.107 -32.8353 -224.558 -2.9779 132.673 -15.892 -303.371 -44.7364 -1921.58 PRESSAVG: 2603300 609.18 -92.7268 -63.2507 -92.7268 710.881 -15.0011 -49.4469 -26.5039 -1266.45 GPRESSAVG: 2603300 602.252 -99.1116 -58.1638 -89.9151 699.724 -4.16635 -53.7815 -23.2804 -1264.7 ENERGY: 2603300 6510.2607 12283.8512 4995.6989 279.4851 -113250.0269 1157.7514 3.4021 0.0000 35154.3536 -52865.2240 308.0006 -88019.5776 -52675.8623 309.8073 -13080.8733 -608.0037 456102.1388 17.8692 12.4258 SMD 2603400 -26.5228 -1.63853 -19.6948 0 0 -66.7827 PRESSURE: 2603400 -11402.7 -371.757 161.278 -371.757 -10921.4 397.052 154.82 390.628 -13045.8 GPRESSURE: 2603400 1139.78 -187.324 74.0645 -259.479 1104.95 375.035 62.2491 334.436 -730.577 PRESSAVG: 2603400 640.544 -130.1 -2.60205 -130.1 682.879 22.945 2.02467 17.9523 -1351.51 GPRESSAVG: 2603400 648.925 -132.21 -13.2877 -126.33 682.975 9.19468 3.52242 30.1599 -1354.39 ENERGY: 2603400 6358.4141 12272.3935 5007.9169 247.9712 -113568.0122 1383.3791 3.7200 0.0000 35425.9999 -52868.2176 310.3806 -88294.2175 -52677.9669 309.3228 -11789.9895 504.7196 455427.4913 -9.3615 -7.4960 SMD 2603500 -26.6781 -2.24446 -19.5184 0 0 -79.1103 PRESSURE: 2603500 -11810.8 -12.4746 -186.488 -12.4746 -10963.5 -111.761 -186.538 -107.179 -13603.6 GPRESSURE: 2603500 752.364 100.795 -91.791 68.3429 948.617 -62.3987 -115.174 26.438 -1217.52 PRESSAVG: 2603500 606.044 -150.094 56.8631 -150.094 757.01 25.4157 57.2648 26.0708 -1405.04 GPRESSAVG: 2603500 603.594 -142.978 70.6698 -150.463 752.727 35.1509 56.592 11.8491 -1403.38 ENERGY: 2603500 6388.4363 12177.9883 5056.7066 244.8936 -113761.2962 1502.0802 3.0594 0.0000 35509.7370 -52878.3947 311.1142 -88388.1317 -52697.9221 310.4783 -12125.9693 161.1523 454307.0078 -13.9939 -15.6877 SMD 2603600 -26.8239 -2.20622 -20.0611 0 0 -41.4722 PRESSURE: 2603600 -12247.9 -548.323 -63.54 -548.323 -11842.5 -217.026 -67.6633 -207.176 -14171.1 GPRESSURE: 2603600 448.403 -229.404 -70.5952 -294.302 453.661 -326.838 -131.729 -246.172 -1601.83 PRESSAVG: 2603600 493.77 -114.711 -42.1675 -114.711 770.472 -62.4408 -42.5752 -55.6467 -1304.89 GPRESSAVG: 2603600 496.866 -122.623 -44.4577 -108.185 778.422 -62.2443 -39.7619 -49.9559 -1311.37 ENERGY: 2603600 6530.9252 12226.7892 5049.9572 240.4453 -113553.4449 1163.3530 2.1621 0.0000 35455.3653 -52884.4477 310.6379 -88339.8130 -52697.1032 310.1109 -12753.8170 -233.2544 454774.0978 -13.5491 -12.0274 SMD 2603700 -27.0256 -2.11754 -20.7803 0 -0 8.42882 PRESSURE: 2603700 -12325.6 -136.961 123.444 -136.961 -11755.1 22.934 118.829 27.2217 -13446.8 GPRESSURE: 2603700 202.433 28.8716 42.6777 -143.41 451.076 38.6107 70.8675 -61.6249 -1351.89 PRESSAVG: 2603700 603.173 -107.68 47.8461 -107.68 682.016 -6.84678 45.2001 -0.492246 -1268.78 GPRESSAVG: 2603700 599.887 -95.3479 31.807 -112.97 681.551 -14.1394 51.8107 1.28301 -1264.99 ENERGY: 2603700 6515.0522 12216.0795 5035.8677 257.1608 -113385.8755 1153.8372 2.1142 0.0000 35286.2628 -52919.5012 309.1563 -88205.7640 -52731.5731 309.7678 -12509.1573 -232.7936 455332.1282 5.4697 5.4837 SMD 2603800 -27.1297 -2.3971 -20.7947 0 -0 9.357 PRESSURE: 2603800 -11280 -530.426 -261.619 -530.426 -11311.1 -0.478579 -267.362 -2.34863 -13230.9 GPRESSURE: 2603800 657.05 -152.482 -297.479 -182.714 790.199 98.4697 -109.295 -117.455 -1154.15 PRESSAVG: 2603800 583.905 -75.6998 7.52086 -75.6998 709.461 0.803541 0.581849 1.74786 -1235.21 GPRESSAVG: 2603800 583.922 -82.3313 11.1153 -79.4026 705.177 12.2625 -7.70377 -8.31756 -1240.96 ENERGY: 2603800 6500.3429 12289.7963 5044.9838 234.0097 -113500.6634 1263.5366 3.3229 0.0000 35223.9971 -52940.6742 308.6108 -88164.6713 -52752.7986 309.6406 -11940.6774 97.7002 454071.2835 19.3847 16.0461 SMD 2603900 -27.2193 -2.14434 -20.7855 0 -0 8.65271 PRESSURE: 2603900 -11702.8 -545.579 234.367 -545.579 -11203.2 -164.844 222.74 -166.956 -13038.1 GPRESSURE: 2603900 670.048 -232.204 -23.3882 -426.198 855.612 -16.558 249.405 -150.526 -948.126 PRESSAVG: 2603900 669.9 -152.293 -108.497 -152.293 576.65 12.8136 -115.389 10.1945 -1282.49 GPRESSAVG: 2603900 668.741 -148.206 -103.644 -151.506 580.282 5.84145 -116.073 17.9551 -1275.12 ENERGY: 2603900 6549.0744 12303.0639 5063.7933 245.2572 -113828.5746 1441.6225 2.7695 0.0000 35261.3178 -52961.6760 308.9377 -88222.9938 -52777.4537 309.6385 -11981.3889 192.5116 454230.7130 -11.9811 -8.6972 SMD 2604000 -27.3355 -2.1725 -20.8605 0 -0 13.7897 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2604000 -11379.5 88.2933 112.778 88.2933 -11514.5 3.35024 108.807 -2.44239 -12770.2 GPRESSURE: 2604000 896.326 -70.1604 -18.8366 -5.1018 633.768 163.416 -82.0156 3.3804 -981.214 PRESSAVG: 2604000 505.587 -119.946 -109.264 -119.946 651.551 36.1682 -115.446 30.2658 -1192.71 GPRESSAVG: 2604000 514.469 -124.716 -97.3068 -118.619 655.959 38.6638 -113.688 24.8432 -1200.71 TIMING: 2604000 CPU: 60581.1, 0.023592/step Wall: 60581.1, 0.023592/step, 22.2551 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2604000 6384.9828 12276.0194 5048.3509 258.0086 -113428.3675 1250.2143 2.4735 0.0000 35310.7445 -52897.5734 309.3708 -88208.3180 -52710.7423 310.0658 -11888.0493 182.9599 453970.1498 -11.8576 -10.0934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2604000 WRITING COORDINATES TO DCD FILE AT STEP 2604000 WRITING COORDINATES TO RESTART FILE AT STEP 2604000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2604000 FINISHED WRITING RESTART VELOCITIES SMD 2604100 -27.1024 -2.29366 -21.6021 0 -0 65.2511 PRESSURE: 2604100 -11760.3 107.484 -138.205 107.484 -11669.7 57.6004 -147.946 53.6838 -13083.1 GPRESSURE: 2604100 707.423 68.0083 -110.552 -70.5754 687.283 81.8118 -85.2893 -32.7024 -1103.81 PRESSAVG: 2604100 534.457 -102.118 109.151 -102.118 592.28 35.3199 99.4713 33.374 -1173.84 GPRESSAVG: 2604100 533.29 -116.924 106.746 -104.341 587.709 30.3497 92.9186 35.9546 -1165.64 ENERGY: 2604100 6402.8848 12368.9935 5084.8814 264.3345 -113620.6108 1257.3923 2.2177 0.0000 35282.8827 -52957.0240 309.1267 -88239.9067 -52770.6714 310.1910 -12171.0441 96.9658 453775.6872 -15.7023 -14.8787 SMD 2604200 -27.0507 -1.6729 -21.92 0 -0 87.2685 PRESSURE: 2604200 -12059 -154.573 -76.3215 -154.573 -12206.1 175.798 -70.1251 178.913 -13614.4 GPRESSURE: 2604200 153.216 -134.629 72.0374 21.1417 161.202 2.87063 -26.4636 296.321 -1388.57 PRESSAVG: 2604200 710.594 -190.789 -10.7885 -190.789 494.322 -34.7384 -15.7895 -35.2287 -1092.35 GPRESSAVG: 2604200 710.681 -179.283 -17.5018 -182.582 502.249 -40.1239 -10.8038 -30.9302 -1099.1 ENERGY: 2604200 6519.6207 12267.0318 5119.2729 240.1261 -113370.4366 1097.2358 1.0912 0.0000 35086.2776 -53039.7805 307.4041 -88126.0580 -52853.5186 309.6869 -12626.4776 -358.0515 455010.2010 37.5233 37.9420 LDB: ============= START OF LOAD BALANCING ============== 60630.3 LDB: ============== END OF LOAD BALANCING =============== 60630.3 SMD 2604300 -27.1228 -1.69613 -21.7633 0 -0 76.3112 PRESSURE: 2604300 -11332.3 -153.355 225.423 -153.355 -11427.9 21.5838 241.583 10.0605 -12798.8 GPRESSURE: 2604300 632.047 -37.8379 41.6014 57.3654 674.554 -171.645 28.5012 -146.917 -784.686 PRESSAVG: 2604300 602.479 -223.367 -37.3246 -223.367 542.535 79.4258 -19.0807 69.5868 -1143.75 GPRESSAVG: 2604300 593.873 -209.649 -33.5484 -222.847 531.704 80.3854 -20.6648 70.4576 -1132.3 ENERGY: 2604300 6413.6581 12255.4745 5027.7065 244.8534 -113627.9043 1367.5860 1.3674 0.0000 35341.4249 -52975.8335 309.6396 -88317.2584 -52788.6444 309.4837 -11852.9980 173.9717 453626.1894 0.4220 -2.2411 LDB: ============= START OF LOAD BALANCING ============== 60632.7 LDB: TIME 60632.7 LOAD: AVG 1.53576 MAX 1.5734 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25348 LDB: TIME 60632.7 LOAD: AVG 1.53576 MAX 1.5734 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25348 LDB: ============== END OF LOAD BALANCING =============== 60632.7 SMD 2604400 -27.2333 -2.04559 -21.1992 0 -0 37.0446 PRESSURE: 2604400 -11440.1 -65.7209 103.89 -65.7209 -11309.6 -109.832 99.9431 -105.265 -12726 GPRESSURE: 2604400 812.635 -70.0977 113.213 -55.8451 988.211 -85.1874 28.0368 -62.5045 -839.302 PRESSAVG: 2604400 539.791 -132.793 60.1733 -132.793 553.572 -45.1093 76.9484 -52.8318 -1218.43 GPRESSAVG: 2604400 537.018 -140.212 58.8705 -140.157 559.865 -48.2121 79.839 -62.4957 -1218.71 ENERGY: 2604400 6329.6971 12332.1859 5069.3032 236.0347 -113327.8453 1130.0197 1.3139 0.0000 35133.8166 -53095.4741 307.8207 -88229.2908 -52908.5494 309.5462 -11825.2696 320.5147 454260.0326 -41.6898 -40.6090 SMD 2604500 -27.0524 -2.09688 -20.8492 0 -0 12.6573 PRESSURE: 2604500 -12457.3 -198.086 -6.64766 -198.086 -12528.5 -160.255 -13.2219 -158.49 -14194.9 GPRESSURE: 2604500 287.366 -122.9 67.3422 -16.7823 -7.44053 26.0966 21.8256 46.6721 -1765.11 PRESSAVG: 2604500 630.413 -70.2023 154.721 -70.2023 617.221 -29.415 145.884 -27.0007 -1111.79 GPRESSAVG: 2604500 632.88 -67.922 154.983 -70.0029 619.809 -23.1678 146.494 -21.3535 -1115.49 ENERGY: 2604500 6575.2565 12176.0562 4989.9572 239.5717 -113557.6923 1004.8848 1.2243 0.0000 35446.0323 -53124.7093 310.5561 -88570.7416 -52939.1063 310.3308 -13060.1939 -495.0625 453267.4438 45.2816 45.7334 SMD 2604600 -26.7679 -1.91261 -20.8876 0 -0 15.2554 PRESSURE: 2604600 -11678.1 90.7728 -172.419 90.7728 -11799.4 -188.086 -169.566 -184.953 -13610.9 GPRESSURE: 2604600 357.275 137.032 -103.107 296.346 160.471 -1.82125 -3.75367 10.1012 -1559.54 PRESSAVG: 2604600 633.205 -135.638 55.4832 -135.638 642.395 -41.5092 52.2245 -38.5866 -1228.88 GPRESSAVG: 2604600 636.027 -136.858 54.5909 -131.481 635.091 -41.947 49.229 -43.7301 -1230.48 ENERGY: 2604600 6341.3475 12324.6721 5053.4650 253.3500 -113450.9155 1004.4680 1.8998 0.0000 35265.3046 -53206.4085 308.9727 -88471.7131 -53011.4327 309.5761 -12362.8077 -347.2661 454068.3737 15.5744 13.5469 SMD 2604700 -27.0664 -1.91439 -21.2159 0 -0 37.9953 PRESSURE: 2604700 -11234.4 8.99291 -214.996 8.99291 -11812.6 -134.999 -196.765 -135.602 -12685.8 GPRESSURE: 2604700 936.942 101.416 -87.3928 98.8246 522.899 -83.4548 -18.9927 -120.981 -653.816 PRESSAVG: 2604700 605.862 14.5072 24.7376 14.5072 535.733 -40.2957 40.1346 -39.1291 -1263.93 GPRESSAVG: 2604700 610.475 10.6958 20.3373 11.3207 537.08 -42.9848 43.2664 -39.3889 -1258.86 ENERGY: 2604700 6388.1910 12221.8305 5040.7166 226.4183 -113511.9806 1121.2072 1.6373 0.0000 35335.4106 -53176.5692 309.5869 -88511.9797 -52987.1869 308.9713 -11910.9551 268.6750 453498.6466 -40.7793 -37.1020 SMD 2604800 -27.1543 -1.73183 -21.1141 0 -0 30.8546 PRESSURE: 2604800 -11646.6 -108.74 -237.236 -108.74 -11488.7 -112.918 -207.251 -122.71 -13429.1 GPRESSURE: 2604800 688.618 -30.4585 -140.99 -121.804 840.102 -87.9823 -15.3488 -121.446 -1235.82 PRESSAVG: 2604800 712.505 31.814 26.9661 31.814 434.788 6.0906 54.4719 -1.61414 -1255.29 GPRESSAVG: 2604800 712.707 35.7415 34.6183 23.4594 437.369 16.733 49.974 -3.56382 -1258.58 ENERGY: 2604800 6329.9024 12232.4269 5111.9807 227.9536 -113476.7118 1162.7679 2.8150 0.0000 35288.0508 -53120.8145 309.1720 -88408.8653 -52931.6234 309.3792 -12188.1125 97.6333 454973.5697 -35.9992 -36.1697 SMD 2604900 -26.6733 -1.20468 -20.8985 0 -0 15.809 PRESSURE: 2604900 -11451.1 378.087 -19.0725 378.087 -11882.5 287.05 -8.13474 278.896 -13535.1 GPRESSURE: 2604900 795.73 145.883 246.093 154.29 517.469 56.2523 235.563 -33.5827 -1303.66 PRESSAVG: 2604900 708.577 92.0299 22.3977 92.0299 583.151 40.1333 42.683 33.6634 -1313.48 GPRESSAVG: 2604900 709.142 87.9397 29.512 98.0997 584.614 38.7788 41.4815 29.8831 -1320.53 ENERGY: 2604900 6332.4589 12204.7019 5083.2836 253.0414 -113447.6665 1182.6948 2.9652 0.0000 35337.1656 -53051.3551 309.6023 -88388.5207 -52860.9997 309.2735 -12289.5460 3.1799 454836.0465 -7.2510 -8.9265 SMD 2605000 -26.9199 -1.26294 -21.3377 0 -0 46.2504 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2605000 -11548.9 147.8 203.744 147.8 -11819.5 79.5445 224.211 63.8545 -13555.8 GPRESSURE: 2605000 937.275 293.336 289.94 273.103 379.011 -3.21344 260.705 70.179 -1329.97 PRESSAVG: 2605000 711.911 -29.6792 66.2584 -29.6792 569.811 7.29305 78.714 -0.208832 -1233.29 GPRESSAVG: 2605000 702.658 -31.9798 54.7598 -17.776 569.148 -2.12264 66.5056 7.17203 -1228.78 TIMING: 2605000 CPU: 60604.6, 0.0234753/step Wall: 60604.6, 0.0234753/step, 22.1385 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2605000 6448.9763 12181.5726 5076.1974 265.1100 -113255.7509 1011.5944 4.6423 0.0000 35125.8790 -53141.7790 307.7511 -88267.6579 -52960.2239 308.4236 -12308.0541 -4.5628 455317.9390 16.1424 14.3408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2605000 WRITING COORDINATES TO DCD FILE AT STEP 2605000 WRITING COORDINATES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART VELOCITIES SMD 2605100 -27.1199 -1.71741 -20.8868 0 -0 14.8572 PRESSURE: 2605100 -12359 409.626 -140.703 409.626 -11912.8 -200.653 -132.92 -200.395 -13389.1 GPRESSURE: 2605100 361.239 275.321 -86.5762 271.943 513.668 -15.5205 -29.2139 -54.3253 -1375.45 PRESSAVG: 2605100 704.255 36.0074 53.191 36.0074 555.919 48.8794 61.8309 44.149 -1263.42 GPRESSAVG: 2605100 710.236 27.8633 53.501 33.4765 557.556 55.1494 73.5537 59.4673 -1262.9 ENERGY: 2605100 6477.3539 12317.7563 5076.8231 242.0587 -113341.6311 1032.0152 3.1113 0.0000 35040.9198 -53151.5927 307.0067 -88192.5125 -52969.1434 308.8253 -12553.6352 -166.8484 454531.4774 -1.0807 1.6307 SMD 2605200 -27.0989 -2.05731 -20.5895 0 0 -5.87382 PRESSURE: 2605200 -10878.6 0.126691 233.798 0.126691 -11604.4 67.531 236.612 67.7765 -13311 GPRESSURE: 2605200 1466.44 -240.981 237.754 3.9107 636.567 118.89 52.8424 160.171 -866.098 PRESSAVG: 2605200 737.466 8.58772 165.072 8.58772 556.238 -75.3137 171.975 -74.8225 -1270.43 GPRESSAVG: 2605200 737.303 20.9774 174.144 -3.65849 546.295 -65.6352 168.573 -86.098 -1270.51 ENERGY: 2605200 6416.3259 12199.0853 5019.3237 235.9738 -113481.8979 1239.8468 2.6596 0.0000 35175.0692 -53193.6138 308.1821 -88368.6829 -53004.0164 309.0610 -11931.3367 412.3032 453980.6817 7.7562 4.3623 SMD 2605300 -26.8629 -1.64782 -20.3462 0 0 -22.8421 PRESSURE: 2605300 -10976.2 80.9214 374.597 80.9214 -11696.2 -215.151 376.093 -217.769 -13694.8 GPRESSURE: 2605300 1248.36 -164.723 140.867 -152.54 529.75 -78.275 39.2414 -25.7557 -1437.87 PRESSAVG: 2605300 734.465 12.7109 70.9116 12.7109 525.551 6.53247 77.1935 8.49909 -1298.46 GPRESSAVG: 2605300 722.391 8.73511 62.1964 19.8348 534.119 1.24655 78.6197 2.57238 -1294.84 ENERGY: 2605300 6545.6858 12138.2291 5027.5605 264.3282 -113568.0983 1253.0068 2.3127 0.0000 35155.4514 -53181.5238 308.0102 -88336.9752 -52998.7442 308.1047 -12122.4081 113.4132 454520.7591 -12.8140 -12.7782 SMD 2605400 -26.5461 -1.45868 -20.5017 0 0 -12.1116 PRESSURE: 2605400 -11440.5 79.3129 145.537 79.3129 -11803.7 -270.59 152.285 -262.086 -13568.4 GPRESSURE: 2605400 638.64 -50.0345 39.1953 -207.104 319.072 -31.8253 5.81973 -27.3419 -1489.38 PRESSAVG: 2605400 682.821 -9.15848 124.899 -9.15848 476.45 -47.4962 126.325 -44.7736 -1218.68 GPRESSAVG: 2605400 687.611 -11.3371 119.948 -12.1336 476.743 -46.9442 141.887 -42.3173 -1217.74 ENERGY: 2605400 6395.0019 12181.6509 5030.2390 245.3539 -112978.5579 833.9094 2.8743 0.0000 35055.7273 -53233.8012 307.1365 -88289.5285 -53048.4613 308.1803 -12270.8768 -177.2244 455083.6032 -19.8037 -17.7943 SMD 2605500 -26.626 -1.37832 -20.8424 0 -0 11.4884 PRESSURE: 2605500 -11389.3 -289.694 -106.491 -289.694 -11890 175.845 -90.6545 178.724 -13444.6 GPRESSURE: 2605500 940.145 -377.173 -139.302 -374.904 290.63 284.022 -30.2496 249.199 -1577.57 PRESSAVG: 2605500 703.046 4.67073 -73.9135 4.67073 450.896 30.7693 -62.5724 34.0596 -1193.37 GPRESSAVG: 2605500 708.996 1.23962 -56.4827 7.261 456.231 25.2421 -67.338 40.4892 -1194.1 ENERGY: 2605500 6408.5130 12262.5187 5080.4169 228.5677 -113523.0745 1206.9137 1.9580 0.0000 35132.1665 -53202.0201 307.8062 -88334.1866 -53018.4856 309.0556 -12241.2770 -115.5991 453886.8577 -13.1431 -9.6233 SMD 2605600 -26.808 -1.14171 -21.0522 0 -0 25.9972 PRESSURE: 2605600 -11680.4 -55.3348 -50.6237 -55.3348 -12018.3 -137.558 -30.7307 -145.742 -13219.5 GPRESSURE: 2605600 687.767 -197.198 116.872 -308.991 535.445 132.265 306.69 -274.103 -963.908 PRESSAVG: 2605600 652.562 31.2249 43.1529 31.2249 505.111 -48.3661 64.1458 -49.7068 -1145.49 GPRESSAVG: 2605600 653.158 36.648 34.6886 28.2412 499.719 -53.7034 64.6394 -59.3009 -1152.46 ENERGY: 2605600 6409.8545 12167.1667 5073.5155 244.2206 -113666.8861 1288.4472 1.1830 0.0000 35111.6380 -53370.8606 307.6263 -88482.4987 -53181.9053 308.6160 -12306.0790 86.4348 453789.8609 4.0599 0.1393 SMD 2605700 -26.5932 -1.67815 -20.9778 0 -0 20.7623 PRESSURE: 2605700 -11755.9 209.472 -225.05 209.472 -12049.2 36.9867 -216.754 36.0978 -13449.1 GPRESSURE: 2605700 742.287 -18.155 -45.851 59.3226 451.229 43.7425 64.4817 87.0425 -993.689 PRESSAVG: 2605700 843.994 -8.53785 -45.7757 -8.53785 412.736 -17.4568 -32.4163 -20.4226 -1298.29 GPRESSAVG: 2605700 844.022 -0.171211 -44.5708 -11.5875 407.693 -11.8796 -35.6272 -9.91 -1284.39 ENERGY: 2605700 6448.2499 12097.0596 5014.1810 263.8131 -113622.7076 1265.4481 1.8914 0.0000 35144.0876 -53387.9769 307.9106 -88532.0644 -53206.1340 307.9655 -12418.0526 66.6093 452855.8112 -13.8529 -10.8927 SMD 2605800 -27.0759 -2.06869 -21.1083 0 -0 29.7583 PRESSURE: 2605800 -11487.1 148.395 -234.071 148.395 -12061.6 -114.774 -230.634 -112.745 -14000.5 GPRESSURE: 2605800 779.897 -22.756 -55.1318 86.1608 640.559 21.5689 -117.891 -13.2695 -1336.76 PRESSAVG: 2605800 852.306 -4.71515 27.1652 -4.71515 519.318 -30.5048 33.678 -29.9449 -1268.92 GPRESSAVG: 2605800 844.191 -23.0326 29.6339 3.37679 525.336 -31.712 26.7675 -39.0176 -1271.63 ENERGY: 2605800 6464.1311 12034.8892 5096.5629 236.6714 -113849.8683 1378.7119 2.2610 0.0000 35169.6241 -53467.0167 308.1344 -88636.6408 -53282.6817 308.6878 -12516.3815 27.8986 453288.5105 34.2352 32.6322 SMD 2605900 -27.0136 -2.14585 -21.152 0 -0 32.7222 PRESSURE: 2605900 -11073 61.8618 214.845 61.8618 -11070.9 35.5854 218.896 35.9244 -13826.3 GPRESSURE: 2605900 999.366 -8.91873 127.63 -42.7214 995.106 9.72882 289.13 200.072 -1204.35 PRESSAVG: 2605900 699.862 -42.3838 23.7882 -42.3838 564.518 -20.6704 27.9037 -21.1794 -1271.4 GPRESSAVG: 2605900 704.435 -29.9369 18.5272 -57.8612 554.688 -8.42761 29.7301 -8.6387 -1277.67 ENERGY: 2605900 6427.2626 12243.2879 5037.2036 249.6240 -113587.6377 1268.2302 2.0530 0.0000 35026.4481 -53333.5282 306.8800 -88359.9763 -53151.0262 307.7416 -11990.0748 263.3739 454041.9357 -2.3395 -6.1825 SMD 2606000 -26.8443 -1.94553 -20.9932 0 -0 21.6204 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2606000 -11202.5 49.4923 40.2717 49.4923 -11121 70.0245 43.6048 75.3914 -13355.5 GPRESSURE: 2606000 938.099 14.7238 259.557 -78.7015 929.793 212.824 26.6129 82.5369 -844.58 PRESSAVG: 2606000 738.926 -2.83363 59.2924 -2.83363 604.285 90.5462 62.8963 95.5646 -1266.77 GPRESSAVG: 2606000 740.623 -4.39187 59.5931 15.0041 609.811 75.4362 64.1554 89.2824 -1266.72 TIMING: 2606000 CPU: 60628, 0.023454/step Wall: 60628, 0.023454/step, 22.1119 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2606000 6462.2436 12153.2894 5077.5761 234.8659 -113653.0729 1206.2903 0.9773 0.0000 35266.6226 -53251.2077 308.9842 -88517.8303 -53062.7549 309.1603 -11893.0194 341.1041 453842.6164 25.4807 27.9047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2606000 WRITING COORDINATES TO DCD FILE AT STEP 2606000 WRITING COORDINATES TO RESTART FILE AT STEP 2606000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2606000 FINISHED WRITING RESTART VELOCITIES SMD 2606100 -27.2166 -1.85143 -20.8183 0 -0 9.40086 PRESSURE: 2606100 -11355.8 166.697 -266.953 166.697 -11212.7 -249.253 -252.108 -246.91 -13665.7 GPRESSURE: 2606100 670.527 154.621 -33.227 158.085 627.776 16.2214 -189.62 -77.8848 -1548.97 PRESSAVG: 2606100 668.027 81.9023 16.2634 81.9023 610.078 -60.541 28.8258 -59.9054 -1361.82 GPRESSAVG: 2606100 665.067 79.9416 12.7803 70.454 611.888 -46.5382 31.566 -59.7475 -1367.62 ENERGY: 2606100 6505.4697 12137.8908 5024.5703 247.1411 -113424.4204 1012.2558 1.7871 0.0000 35310.8132 -53184.4921 309.3714 -88495.3054 -52992.4421 308.8808 -12078.0366 -83.5567 454472.8068 -27.9055 -30.2213 SMD 2606200 -26.9679 -1.96811 -20.7187 0 -0 2.40889 PRESSURE: 2606200 -11537 3.77183 12.5395 3.77183 -11142.3 58.1298 26.1335 67.1999 -13843 GPRESSURE: 2606200 778.788 162 -93.9816 -135.787 786.699 136.813 -11.727 99.6864 -1658.25 PRESSAVG: 2606200 637.877 14.8016 5.41863 14.8016 717.657 -24.871 19.3249 -19.0331 -1307.05 GPRESSAVG: 2606200 643.365 15.6311 16.0311 16.656 718.561 -25.1168 11.7446 -21.3916 -1305.76 ENERGY: 2606200 6437.4919 12273.1320 5032.3334 246.0739 -113215.6758 984.6358 0.8783 0.0000 35039.7818 -53201.3487 306.9968 -88241.1305 -53013.1441 308.6645 -12174.0719 -30.9199 455330.4210 16.1621 18.7209 SMD 2606300 -27.1318 -1.87075 -20.6902 0 -0 0.361267 PRESSURE: 2606300 -11904.2 250.966 65.7748 250.966 -11824.6 9.96663 56.0109 19.1481 -13525.3 GPRESSURE: 2606300 581.56 213.419 122.635 185.696 69.9563 129.536 63.5614 22.5937 -1176.02 PRESSAVG: 2606300 578.55 -11.7079 30.7073 -11.7079 601.214 102.127 48.8971 104.152 -1260.69 GPRESSAVG: 2606300 579.404 -10.107 31.5353 0.123746 599.159 95.7835 55.6173 106.894 -1246.41 ENERGY: 2606300 6489.0523 12183.6641 5016.9297 264.6524 -113449.8263 1269.3674 1.3243 0.0000 34970.3969 -53254.4391 306.3889 -88224.8361 -53064.1706 308.2564 -12418.0255 -174.8334 455600.9285 -26.9761 -22.6145 SMD 2606400 -26.7684 -2.07296 -20.7577 0 -0 4.98098 PRESSURE: 2606400 -10931.2 -298.832 -39.8971 -298.832 -11193.3 -96.4481 -46.1193 -81.0145 -12776.5 GPRESSURE: 2606400 1328.47 -267.092 -24.7563 -143.778 1174.91 66.1227 -147.623 -86.0527 -430.989 PRESSAVG: 2606400 730.901 6.62372 -46.4978 6.62372 524.679 47.1642 -51.8945 59.9728 -1259.33 GPRESSAVG: 2606400 732.141 3.74452 -57.5624 1.111 530.967 48.4254 -53.0531 59.1887 -1267.45 ENERGY: 2606400 6460.0114 12260.1915 5008.7113 231.7880 -113846.3568 1464.3316 0.9587 0.0000 35047.5494 -53372.8149 307.0648 -88420.3644 -53185.4492 308.5638 -11633.6685 690.7955 453977.7157 -1.2500 -1.4484 SMD 2606500 -27.2763 -2.26997 -21.0242 0 -0 23.4288 PRESSURE: 2606500 -11930.8 170.242 -277.489 170.242 -11854.1 -369.285 -283.209 -356.103 -14037.1 GPRESSURE: 2606500 451.743 335.695 -119.419 286.876 725.742 -151.593 -45.2528 -164.267 -1582.45 PRESSAVG: 2606500 585.658 47.7831 16.9896 47.7831 616.527 -84.7809 13.797 -68.6902 -1195.95 GPRESSAVG: 2606500 574.897 43.1447 19.5434 45.1465 607.493 -81.628 19.2246 -61.3938 -1188.9 ENERGY: 2606500 6412.4630 12151.6851 5046.8665 244.3094 -113464.7659 1120.0125 1.2749 0.0000 35160.4927 -53327.6617 308.0544 -88488.1544 -53140.2905 308.6262 -12607.3209 -134.9893 454547.8019 2.0779 -2.1698 SMD 2606600 -27.1883 -2.15152 -21.0595 0 -0 25.8146 PRESSURE: 2606600 -11434.4 185.986 -151.016 185.986 -10922.2 -94.7167 -151.025 -88.9221 -12559 GPRESSURE: 2606600 950.969 196.27 -225.395 212.779 1083.1 44.954 -77.3377 -35.0791 -604.1 PRESSAVG: 2606600 691.581 73.949 49.9242 73.949 417.735 -84.5291 48.4506 -73.9846 -1121.72 GPRESSAVG: 2606600 699.431 73.2939 56.589 68.2795 414.215 -85.891 47.971 -85.5807 -1134.33 ENERGY: 2606600 6409.8997 12204.9723 5003.8262 230.6254 -113644.7851 1391.4579 0.9061 0.0000 35083.0899 -53320.0076 307.3762 -88403.0975 -53135.9917 308.5875 -11638.5258 476.6567 454537.3144 -4.1358 -6.8949 SMD 2606700 -26.886 -1.99034 -21.0012 0 -0 21.688 PRESSURE: 2606700 -11397.1 1.73399 112.678 1.73399 -11163.2 -160.203 115.257 -163.438 -13360.1 GPRESSURE: 2606700 779.849 -30.194 66.973 101.69 697.247 139.954 160.721 -61.4384 -1087.64 PRESSAVG: 2606700 617.425 22.1099 184.365 22.1099 520.758 -11.5107 186.904 -12.8584 -1184.87 GPRESSAVG: 2606700 612.699 29.658 181.772 35.4984 522.48 -17.2106 181.715 -3.5347 -1178.32 ENERGY: 2606700 6462.1696 12115.6636 4995.9470 233.5087 -113837.6443 1441.6954 1.1954 0.0000 35235.8489 -53351.6157 308.7146 -88587.4646 -53165.3684 307.8018 -11973.4940 129.8178 455904.9228 -15.5625 -14.3798 SMD 2606800 -27.118 -2.25323 -20.9929 0 -0 21.0454 PRESSURE: 2606800 -12587.7 84.2117 -219.198 84.2117 -11653.3 52.5338 -218.252 52.8194 -13470.4 GPRESSURE: 2606800 207.589 84.3604 -128.053 -108.192 357.884 96.7074 -199.879 64.647 -1237.93 PRESSAVG: 2606800 658.741 -50.3361 137.218 -50.3361 639.869 -82.1961 139.554 -83.1859 -1178.2 GPRESSAVG: 2606800 665.306 -54.0497 125.951 -60.7031 641.436 -79.8399 138.9 -84.524 -1180.82 ENERGY: 2606800 6366.5946 12232.9853 5047.4222 243.6403 -113533.1271 1152.7089 1.8090 0.0000 35193.8974 -53294.0693 308.3470 -88487.9667 -53104.4645 308.6151 -12570.4541 -224.1531 456552.5848 40.1374 41.9751 SMD 2606900 -27.3808 -2.84895 -21.3666 0 -0 46.939 PRESSURE: 2606900 -11771 -170.202 -280.182 -170.202 -12012.3 269.095 -292.142 276.104 -13220.5 GPRESSURE: 2606900 636.876 -243.343 -185.797 -122.507 199.915 212.053 -69.1988 20.6605 -1156.88 PRESSAVG: 2606900 697.678 -47.7259 52.0996 -47.7259 444.192 -63.5058 50.5301 -61.5375 -1114.83 GPRESSAVG: 2606900 691.765 -36.2311 62.7103 -50.7095 445.833 -71.1098 57.1871 -58.6039 -1119.24 ENERGY: 2606900 6358.8908 12232.6937 5058.1115 264.7825 -113447.3211 1034.4506 1.5063 0.0000 35329.8693 -53167.0165 309.5383 -88496.8858 -52979.5600 308.4873 -12334.5690 -106.6956 456799.3187 9.0123 6.1183 SMD 2607000 -27.1405 -3.19694 -21.242 0 -0 38.2139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2607000 -11334.4 -287.639 -216.385 -287.639 -11807.2 -291.807 -226.091 -296.048 -13197.1 GPRESSURE: 2607000 873.339 -210.912 -26.0553 -49.93 310.619 -331.634 -114.148 -219.539 -1227.12 PRESSAVG: 2607000 639.095 8.76709 -9.75391 8.76709 442.066 -18.6111 -24.6523 -18.4131 -1156.24 GPRESSAVG: 2607000 634.406 14.6429 -7.70808 6.19973 445.631 -11.9859 -22.7166 -29.7329 -1156.69 TIMING: 2607000 CPU: 60651.3, 0.0232798/step Wall: 60651.3, 0.0232799/step, 21.9413 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2607000 6473.7001 12188.2949 5072.7337 244.4877 -113392.3322 1178.4932 0.9204 0.0000 35100.8328 -53132.8693 307.5317 -88233.7021 -52957.0657 309.3844 -12112.8924 -14.3877 456082.4281 -25.0264 -25.5518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2607000 WRITING COORDINATES TO DCD FILE AT STEP 2607000 WRITING COORDINATES TO RESTART FILE AT STEP 2607000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2607000 FINISHED WRITING RESTART VELOCITIES SMD 2607100 -27.6732 -2.78132 -21.0306 0 -0 23.4549 PRESSURE: 2607100 -12533.9 -201.677 60.7904 -201.677 -12230.8 40.689 61.7213 36.8053 -13506.6 GPRESSURE: 2607100 117.191 -15.4398 -93.3794 -149.45 105.013 -11.1254 -59.2434 26.5083 -1584.68 PRESSAVG: 2607100 686.913 -2.47463 27.5326 -2.47463 501.117 -61.4659 17.1961 -63.4676 -1154.08 GPRESSAVG: 2607100 691.616 -10.1593 31.8365 -3.91742 496.196 -64.0981 12.4365 -55.4845 -1150.68 ENERGY: 2607100 6489.6508 12181.4707 5021.5634 248.3528 -113320.8838 1089.5052 2.5872 0.0000 35201.4276 -53086.3260 308.4130 -88287.7536 -52902.7873 309.0471 -12757.0970 -454.1592 455994.1950 11.3151 12.3770 SMD 2607200 -27.2602 -2.05879 -20.7062 0 -0 0.848526 PRESSURE: 2607200 -11643.8 -127.268 -46.7027 -127.268 -11976.4 -388.726 -55.009 -388.702 -12515.7 GPRESSURE: 2607200 603.233 -43.1729 115.582 -98.9837 355.357 -233.307 -130.493 -328.436 -655.441 PRESSAVG: 2607200 663.325 -19.1398 154.772 -19.1398 471.394 -30.3301 146.507 -28.6787 -1113.89 GPRESSAVG: 2607200 662.02 -19.6263 147.212 -18.9715 472.559 -24.8516 144.351 -20.2351 -1113.33 ENERGY: 2607200 6458.5580 12250.3743 4970.1975 244.0379 -113456.8463 1204.8334 1.3783 0.0000 35261.7425 -53065.7245 308.9415 -88327.4669 -52882.1432 309.4902 -12045.3136 101.0498 456041.8345 6.9439 7.0822 SMD 2607300 -27.0402 -1.92855 -21.2203 0 -0 36.5001 PRESSURE: 2607300 -11401.6 -27.6069 37.0717 -27.6069 -11824.7 -221.527 21.9812 -226.607 -12972.3 GPRESSURE: 2607300 748.009 -40.8876 112.283 -130.757 296.769 -210.045 -55.2409 -244.368 -902.091 PRESSAVG: 2607300 703.116 51.9081 6.66397 51.9081 387.909 -104.622 -4.28746 -107.873 -1139.25 GPRESSAVG: 2607300 704.052 38.6406 15.929 58.4714 386.422 -106.11 -14.674 -133.006 -1130.96 ENERGY: 2607300 6450.5066 12295.8543 4952.5570 241.1672 -113582.6538 1210.9958 1.3974 0.0000 35335.5623 -53094.6131 309.5882 -88430.1754 -52911.1833 309.2393 -12066.1989 47.5624 456039.9316 -16.0756 -13.4951 SMD 2607400 -27.1111 -2.14721 -21.3247 0 -0 43.684 PRESSURE: 2607400 -11823.7 338.89 -324.034 338.89 -12241.5 -107.874 -337.624 -112.502 -13132.5 GPRESSURE: 2607400 444.058 264.332 -188.857 165.057 80.2659 -308.969 -315.876 88.6004 -1073.78 PRESSAVG: 2607400 791.643 73.5862 -100.634 73.5862 284.947 -175.365 -117.012 -179.592 -1061.25 GPRESSAVG: 2607400 793.602 75.2257 -106.821 74.7465 286.242 -174.034 -104.443 -167.82 -1059.69 ENERGY: 2607400 6452.9851 12200.7949 4974.1533 247.9179 -113561.9034 1250.6074 2.1576 0.0000 35345.8200 -53087.4671 309.6781 -88433.2871 -52910.2487 309.9660 -12399.2303 -183.1532 455975.0854 5.1123 6.7169 SMD 2607500 -27.2426 -1.92372 -21.6651 0 -0 67.2631 PRESSURE: 2607500 -11016.8 102.096 114.577 102.096 -12330.8 -157.461 132.634 -180.745 -13218.5 GPRESSURE: 2607500 1124.73 -9.2262 7.56696 4.90236 113.426 -45.5039 116.659 -159.204 -1028.48 PRESSAVG: 2607500 868.558 6.09872 -5.39696 6.09872 218.08 -71.8441 -9.77015 -82.1545 -1163.92 GPRESSAVG: 2607500 864.026 11.5723 -11.4404 7.88336 228.645 -78.7593 -5.24429 -75.4219 -1163.48 ENERGY: 2607500 6497.9366 12268.8330 5047.5090 252.1836 -113505.0650 1224.9521 2.4452 0.0000 35190.9829 -53020.2226 308.3215 -88211.2055 -52833.0075 310.2352 -12188.7012 69.8920 456241.6031 -25.7603 -23.6017 SMD 2607600 -26.9085 -2.22647 -21.39 0 -0 48.0765 PRESSURE: 2607600 -11029.4 -144.074 79.0356 -144.074 -11658.7 -102.449 83.0862 -109.502 -12551.1 GPRESSURE: 2607600 1294.62 -98.9038 -43.924 -220.885 974.799 -57.6274 -63.9878 -32.5104 -409.373 PRESSAVG: 2607600 784.287 6.5717 144.554 6.5717 350.049 -135.239 154.204 -147.852 -1149.72 GPRESSAVG: 2607600 783.619 9.42084 152.312 -0.384957 351.433 -121.684 142.002 -150.308 -1161.86 ENERGY: 2607600 6357.3915 12251.3537 4981.8693 241.0052 -113995.1158 1785.1478 2.3991 0.0000 35193.6851 -53182.2641 308.3452 -88375.9492 -52998.3829 309.6812 -11746.4376 620.0144 454796.6276 -5.1283 -8.9347 SMD 2607700 -26.8481 -2.58104 -20.9776 0 -0 19.3572 PRESSURE: 2607700 -11968.7 -14.4544 -75.2985 -14.4544 -12684.6 -132.176 -69.7956 -137.807 -13774.1 GPRESSURE: 2607700 498.488 -20.2034 -13.1855 -137.983 46.1128 -233.137 -106.359 -121.479 -1323.68 PRESSAVG: 2607700 732.172 6.95258 34.0589 6.95258 399.362 -96.9232 39.0067 -102.071 -1141.58 GPRESSAVG: 2607700 732.677 9.25658 36.714 2.90537 386.17 -105.869 38.0872 -106.734 -1144.25 ENERGY: 2607700 6428.5302 12291.5710 4981.2881 235.2772 -113525.6663 1075.2833 2.8138 0.0000 35352.6692 -53158.2334 309.7381 -88510.9026 -52973.3604 309.9948 -12809.1247 -259.6925 456460.3341 -3.3476 -8.4681 SMD 2607800 -27.0514 -2.7549 -20.7447 0 -0 3.1052 PRESSURE: 2607800 -11622.2 -262.294 -115.583 -262.294 -11970.8 -488.114 -97.647 -499.222 -13900.7 GPRESSURE: 2607800 491.74 26.5451 12.9416 -88.6115 278.098 -259.755 -23.4467 -235.909 -1617.95 PRESSAVG: 2607800 677.75 -76.0891 -4.36922 -76.0891 509.704 -73.5727 8.43622 -83.9857 -1179.85 GPRESSAVG: 2607800 682.034 -86.0979 -0.0926944 -65.0819 506.461 -77.2194 24.6778 -83.6473 -1177.26 ENERGY: 2607800 6478.6751 12230.6380 4997.9305 258.9409 -113456.3692 1129.0308 2.4389 0.0000 35139.4070 -53219.3080 307.8696 -88358.7149 -53034.5238 309.3983 -12497.8651 -282.7050 456582.9268 2.5361 3.7446 SMD 2607900 -27.157 -2.58392 -20.6816 0 0 -1.34759 PRESSURE: 2607900 -10639.4 179.919 136.151 179.919 -11885.8 -292.954 145.94 -315.084 -13133 GPRESSURE: 2607900 1290.18 152.489 -81.737 229.719 465.719 -125.942 53.8375 -242.39 -901.127 PRESSAVG: 2607900 705.35 -3.01368 86.1294 -3.01368 465.723 -148.962 101.014 -165.941 -1190.39 GPRESSAVG: 2607900 708.67 10.8461 68.7389 -12.7133 464.322 -152.996 105.107 -162.292 -1185.82 ENERGY: 2607900 6435.9474 12207.0307 5013.2856 269.3995 -113808.9420 1462.9775 2.4289 0.0000 35339.9282 -53077.9442 309.6265 -88417.8724 -52892.9082 309.4148 -11886.1020 284.9255 454945.2530 -6.4397 -4.2755 SMD 2608000 -27.2191 -2.39556 -20.6756 0 0 -1.83195 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2608000 -11768.8 -112.535 147.645 -112.535 -11903.7 -18.8953 156.453 -30.7804 -13165.1 GPRESSURE: 2608000 519.961 -144.946 168.313 -159.18 389.286 15.1239 133.984 -236.987 -968.438 PRESSAVG: 2608000 753.752 -22.4947 84.5414 -22.4947 484.193 -62.8205 94.5672 -81.703 -1196.76 GPRESSAVG: 2608000 747.166 -23.0308 88.4107 -14.2358 484.789 -61.6624 80.8411 -81.4432 -1197.49 TIMING: 2608000 CPU: 60674.7, 0.0233721/step Wall: 60674.7, 0.0233721/step, 22.0217 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2608000 6428.1408 12335.7741 5025.1340 230.0399 -113581.0058 1156.1738 2.3336 0.0000 35279.3641 -53124.0454 309.0958 -88403.4095 -52932.9232 310.0054 -12279.1866 -19.7303 456152.2317 13.7296 11.4893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2608000 WRITING COORDINATES TO DCD FILE AT STEP 2608000 WRITING COORDINATES TO RESTART FILE AT STEP 2608000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2608000 FINISHED WRITING RESTART VELOCITIES SMD 2608100 -27.2577 -2.6382 -20.0448 0 0 -45.7312 PRESSURE: 2608100 -11645.4 -229.847 114.936 -229.847 -11918.9 -159.227 142.226 -174.439 -13311.2 GPRESSURE: 2608100 363.227 -70.2922 199.797 -96.6155 293.238 -319.44 -96.2962 -405.454 -1549.93 PRESSAVG: 2608100 748.726 30.1035 44.813 30.1035 455.721 31.1331 60.8754 16.3625 -1257.79 GPRESSAVG: 2608100 754.629 18.8385 50.1578 26.3422 452.638 31.5805 69.1872 20.8785 -1256.97 ENERGY: 2608100 6343.3157 12117.5895 4980.7169 255.5301 -113474.9838 1213.6427 2.3179 0.0000 35405.1769 -53156.6940 310.1981 -88561.8710 -52966.7067 309.7720 -12291.8441 -297.8214 456313.3214 -17.7805 -16.5676 SMD 2608200 -27.1938 -2.80275 -20.0765 0 0 -43.5979 PRESSURE: 2608200 -11406.5 71.94 46.0136 71.94 -11846.3 -93.7634 44.98 -108.097 -13002.7 GPRESSURE: 2608200 626.297 273.518 75.5688 157.954 191.838 -123.392 -22.4505 14.8591 -1078.04 PRESSAVG: 2608200 831.323 -129.08 50.0902 -129.08 471.721 -37.2145 60.5065 -51.0329 -1274.03 GPRESSAVG: 2608200 822.109 -121.963 54.1167 -127.099 483.231 -31.8431 62.6062 -66.5334 -1276.11 ENERGY: 2608200 6439.3083 12325.2665 5032.2735 235.1165 -113568.2153 1155.9221 2.2864 0.0000 35325.2878 -53052.7541 309.4982 -88378.0420 -52860.1117 309.6040 -12085.1868 -86.6349 456901.6429 9.6726 9.7431 LDB: ============= START OF LOAD BALANCING ============== 60723.8 LDB: ============== END OF LOAD BALANCING =============== 60723.8 SMD 2608300 -27.6112 -2.65259 -20.3639 0 0 -23.6966 PRESSURE: 2608300 -11552.7 -429.215 -98.2478 -429.215 -11333 205.609 -67.458 177.595 -13179.1 GPRESSURE: 2608300 960.604 -197.612 -159.847 -344.762 876.415 143.354 -83.4662 -40.0804 -751.973 PRESSAVG: 2608300 652.67 -75.3463 103.92 -75.3463 530.949 -17.0126 102.504 -34.1138 -1224.94 GPRESSAVG: 2608300 660.517 -76.1263 93.1528 -69.1546 530.171 -17.9569 95.1471 -19.3732 -1219.89 ENERGY: 2608300 6521.2650 12161.4619 4986.9241 260.4671 -113935.7686 1476.0862 2.1738 0.0000 35472.3140 -53055.0765 310.7864 -88527.3905 -52867.2990 309.5407 -12021.6362 361.6817 456683.6515 -13.7737 -9.7335 LDB: ============= START OF LOAD BALANCING ============== 60726.1 LDB: TIME 60726.1 LOAD: AVG 1.54581 MAX 1.59523 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26091 LDB: TIME 60726.1 LOAD: AVG 1.54581 MAX 1.59523 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26091 LDB: ============== END OF LOAD BALANCING =============== 60726.1 SMD 2608400 -27.137 -2.5724 -20.5479 0 0 -10.9823 PRESSURE: 2608400 -11504.9 -323.313 -134.306 -323.313 -11523.6 36.3636 -146.429 27.3717 -12625.5 GPRESSURE: 2608400 643.514 -37.1869 18.3429 -171.255 568.681 -169.574 -20.4093 -66.3246 -787.344 PRESSAVG: 2608400 698.511 -20.1613 -42.6223 -20.1613 452.337 -55.47 -42.2542 -72.7517 -1222.98 GPRESSAVG: 2608400 702.819 -27.4434 -34.1555 -20.0688 450.72 -58.0188 -35.8595 -86.7246 -1218.6 ENERGY: 2608400 6384.4481 12200.8343 4988.0526 242.3479 -113524.1329 1287.4002 2.1862 0.0000 35438.7342 -52980.1295 310.4921 -88418.8637 -52794.1327 310.2050 -11884.6771 141.6172 456657.4379 -24.0425 -21.6875 SMD 2608500 -27.3709 -2.24526 -20.3349 0 0 -25.854 PRESSURE: 2608500 -11865.6 92.7973 200.507 92.7973 -12070.1 -2.08485 208.07 -16.7371 -13899.8 GPRESSURE: 2608500 253.708 -61.1062 78.1964 5.26502 142.913 78.5088 104.402 56.4697 -1621.05 PRESSAVG: 2608500 697.898 -23.7239 103.889 -23.7239 434.095 93.7873 93.6952 87.0879 -1144.11 GPRESSAVG: 2608500 697.238 -16.283 105.771 -37.0758 433.722 94.7986 92.616 96.2368 -1161.13 ENERGY: 2608500 6432.3703 12303.8547 5024.2372 259.5814 -113369.8591 975.0663 1.6742 0.0000 35359.1455 -53013.9296 309.7948 -88373.0751 -52820.0965 309.6306 -12611.8604 -408.1429 456209.6208 -4.0398 -10.0552 SMD 2608600 -26.9855 -2.24736 -19.8235 0 0 -61.4521 PRESSURE: 2608600 -11852.2 -77.2007 134.218 -77.2007 -12626.6 -254.82 117.129 -251.161 -13342.8 GPRESSURE: 2608600 763.94 -151.401 147.134 -18.905 138.618 -44.0392 155.228 -349.677 -929.515 PRESSAVG: 2608600 680.02 -4.39916 114.307 -4.39916 419.895 -22.5804 102.831 -26.9599 -1107.5 GPRESSAVG: 2608600 668.703 -14.145 105.55 7.30189 416.865 -15.2646 96.9102 -37.7172 -1090.97 ENERGY: 2608600 6499.4588 12211.0755 5045.6420 252.4785 -113232.2668 1092.1563 3.4448 0.0000 35090.6667 -53037.3442 307.4426 -88128.0109 -52844.7487 309.1906 -12607.2281 -8.9855 455928.2439 -2.5281 -1.7996 SMD 2608700 -26.9159 -1.82129 -19.9383 0 0 -53.5446 PRESSURE: 2608700 -11881.7 273.367 -158.789 273.367 -12122.7 143.995 -186.221 146.69 -13510.7 GPRESSURE: 2608700 532.145 63.5579 -135.388 134.724 70.4063 93.8092 -49.178 48.3157 -1385.37 PRESSAVG: 2608700 722.751 31.1406 19.8399 31.1406 356.239 47.4077 0.764078 50.6915 -1013.26 GPRESSAVG: 2608700 725.174 41.209 24.026 24.7109 357.641 32.5658 7.62604 61.3043 -1025.54 ENERGY: 2608700 6520.3279 12317.6341 5089.5907 237.6202 -113723.4750 1310.3930 3.1466 0.0000 35225.8223 -53018.9402 308.6267 -88244.7625 -52834.9357 309.3455 -12505.0111 -260.9409 455132.3273 21.9106 19.0910 SMD 2608800 -26.8095 -1.66808 -19.9822 0 0 -50.5666 PRESSURE: 2608800 -11351 217.852 109.584 217.852 -11337.4 -38.0367 90.7068 -37.3636 -13032.8 GPRESSURE: 2608800 824.889 0.147026 146.744 -49.2022 754.209 -167.004 -65.6755 -77.1337 -877.105 PRESSAVG: 2608800 633.105 82.4995 28.706 82.4995 532.182 69.9656 4.50765 70.4441 -1212.15 GPRESSAVG: 2608800 637.291 79.6821 34.3449 78.3087 526.235 74.7116 1.94149 72.168 -1219.19 ENERGY: 2608800 6417.9761 12247.9849 5055.7155 260.9390 -113443.5600 1296.5449 2.6441 0.0000 35093.3397 -53068.4156 307.4660 -88161.7553 -52881.1078 308.7109 -11907.0593 233.9977 454937.4912 -15.6217 -18.5539 SMD 2608900 -26.7654 -1.77992 -19.9932 0 0 -49.871 PRESSURE: 2608900 -10998.5 85.763 85.18 85.763 -11701.6 -70.4783 82.8809 -72.6022 -13000 GPRESSURE: 2608900 977.046 18.4283 37.2344 -124.678 427.42 -75.3386 -113.63 24.6115 -748.082 PRESSAVG: 2608900 716.788 56.087 -79.6206 56.087 511.767 -12.5111 -85.3451 -10.9675 -1183.75 GPRESSAVG: 2608900 705.971 56.4161 -77.026 65.5788 519.515 -22.2641 -95.918 -7.71708 -1170.15 ENERGY: 2608900 6459.6455 12431.6331 5012.2706 235.4518 -113709.2590 1376.7682 2.1793 0.0000 35101.8578 -53089.4527 307.5406 -88191.3106 -52905.9001 309.1670 -11900.0224 218.7948 455341.2691 14.9359 18.4459 SMD 2609000 -27.2011 -1.98513 -20.3125 0 0 -27.7603 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2609000 -11007.9 117.562 168.208 117.562 -11610 -291.246 176.653 -297.519 -13049.5 GPRESSURE: 2609000 919.404 -2.46416 -56.2001 235.897 410.431 -65.9743 -63.1843 -148.224 -1074.27 PRESSAVG: 2609000 795.038 -7.86792 11.709 -7.86792 453.175 20.0725 13.7753 17.3314 -1171.75 GPRESSAVG: 2609000 804.62 -9.00519 5.47899 -10.8907 447.188 38.3405 12.4972 9.53736 -1178.43 TIMING: 2609000 CPU: 60698, 0.0233007/step Wall: 60698, 0.0233007/step, 21.9479 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2609000 6464.2564 12232.1330 5083.6124 239.0660 -113407.6187 1164.3505 3.1679 0.0000 35187.7984 -53033.2342 308.2936 -88221.0325 -52846.7141 308.3838 -11889.1543 85.1876 455828.3148 25.4866 24.4604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2609000 WRITING COORDINATES TO DCD FILE AT STEP 2609000 WRITING COORDINATES TO RESTART FILE AT STEP 2609000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2609000 FINISHED WRITING RESTART VELOCITIES SMD 2609100 -27.3374 -2.29281 -20.5565 0 0 -10.8703 PRESSURE: 2609100 -11691.1 -25.7782 -10.2994 -25.7782 -12331.1 -99.0623 -14.0509 -101.012 -13543.5 GPRESSURE: 2609100 428.883 23.2045 -7.63115 -72.2381 16.4905 193.98 -1.67006 63.0323 -1417.66 PRESSAVG: 2609100 681.243 39.1445 16.6681 39.1445 406.176 -14.9964 15.2354 -16.3653 -1080.81 GPRESSAVG: 2609100 681.773 41.8175 23.1756 43.8271 409.387 -16.9837 15.9749 -8.47852 -1080.74 ENERGY: 2609100 6550.5472 12318.6935 4985.1668 263.1358 -113168.1087 923.1541 2.3916 0.0000 35142.5847 -52982.4350 307.8975 -88125.0197 -52802.7425 309.5335 -12521.9031 -324.0950 455834.1911 2.2023 3.4738 SMD 2609200 -27.0667 -1.8612 -20.9142 0 -0 13.9097 PRESSURE: 2609200 -11492.2 43.6311 205.747 43.6311 -11926.6 7.00158 196.253 17.7715 -13490.4 GPRESSURE: 2609200 987.053 -63.9203 224.475 63.641 701.147 13.077 340.128 169.81 -1036.4 PRESSAVG: 2609200 761.529 65.3337 45.9034 65.3337 401.73 -91.8523 44.3494 -88.532 -1250.62 GPRESSAVG: 2609200 764.296 67.6457 41.2255 70.2863 404.355 -93.6908 54.5976 -97.5509 -1243.52 ENERGY: 2609200 6486.4157 12252.9803 5047.0491 254.7204 -113657.4014 1349.3279 1.1911 0.0000 35406.2626 -52859.4543 310.2077 -88265.7169 -52679.0103 310.1088 -12303.0788 217.2661 454916.5001 -29.1213 -24.9558 SMD 2609300 -27.1776 -1.70066 -21.324 0 -0 42.315 PRESSURE: 2609300 -11858.1 -192.603 -110.545 -192.603 -12709.4 22.6976 -85.4442 7.94917 -14171.7 GPRESSURE: 2609300 348.57 -275.646 67.2232 -187.102 -291.506 86.2783 182.26 172.776 -1935.3 PRESSAVG: 2609300 707.567 -56.3338 -84.6046 -56.3338 450.701 38.2092 -84.703 41.626 -1149.38 GPRESSAVG: 2609300 698.884 -57.9166 -82.3791 -63.1913 446.043 22.7257 -90.2895 47.0548 -1151.24 ENERGY: 2609300 6557.4989 12410.3450 4996.5867 256.8735 -113383.1418 1118.8039 0.8769 0.0000 35227.0335 -52815.1234 308.6374 -88042.1569 -52628.9792 310.4562 -12913.0590 -626.0771 455953.9436 2.9640 -2.1027 SMD 2609400 -26.8951 -1.59904 -21.0518 0 -0 23.33 PRESSURE: 2609400 -11375.1 -382.938 -328.696 -382.938 -11970 180.854 -334.412 177.95 -13553.4 GPRESSURE: 2609400 706.518 -332.058 19.4623 -234.448 466.312 92.7022 -60.4087 181.515 -1442.03 PRESSAVG: 2609400 760.542 -54.9716 -85.0035 -54.9716 448.532 104.86 -83.128 99.8578 -1180.23 GPRESSAVG: 2609400 757.567 -56.8717 -86.5854 -57.2166 452.799 109.088 -88.3731 103.041 -1187.1 ENERGY: 2609400 6398.2872 12351.2159 5024.4540 248.2634 -113375.4387 1120.1602 0.7424 0.0000 35316.9982 -52915.3173 309.4256 -88232.3155 -52726.6622 310.4795 -12299.4943 -89.7335 455497.0542 9.6152 7.7558 SMD 2609500 -26.8382 -1.45892 -20.5035 0 0 -14.8332 PRESSURE: 2609500 -11299.8 378.542 -664.193 378.542 -11649 68.1263 -663.939 63.8049 -14009.9 GPRESSURE: 2609500 454.354 87.8578 -505.747 216.218 364.543 123.755 -524.693 197.455 -1686.26 PRESSAVG: 2609500 781.413 9.53886 7.11495 9.53886 489.147 78.3474 5.9155 74.2049 -1229.17 GPRESSAVG: 2609500 782.546 7.28113 4.50382 17.385 487.257 91.5409 11.7417 79.5203 -1227.49 ENERGY: 2609500 6536.0764 12221.7793 5025.8579 266.5053 -113370.4885 1166.8689 1.5836 0.0000 35327.3780 -52824.4391 309.5165 -88151.8171 -52638.7885 310.0058 -12319.5726 -289.1219 456190.5880 13.7960 14.1059 SMD 2609600 -27.0521 -1.80408 -20.5241 0 0 -13.4749 PRESSURE: 2609600 -11024.8 15.7505 -38.4701 15.7505 -11429.1 696.736 -34.1958 688.661 -13226.3 GPRESSURE: 2609600 695.025 98.6158 -73.9878 133.826 758.09 514.341 -118.381 406.801 -1127 PRESSAVG: 2609600 823.792 92.5103 -76.7766 92.5103 406.47 126.9 -68.1724 119.137 -1273.42 GPRESSAVG: 2609600 826.173 90.0965 -82.8096 82.4424 408.899 118.657 -54.8909 108.381 -1270.1 ENERGY: 2609600 6357.5543 12332.5200 5061.3872 261.8633 -113228.2678 1175.5477 1.8708 0.0000 35233.4996 -52804.0248 308.6940 -88037.5245 -52614.1409 309.2941 -11893.4070 108.7058 455750.0952 -14.3846 -11.6754 SMD 2609700 -27.0604 -1.97077 -20.6268 0 0 -6.40733 PRESSURE: 2609700 -11652.9 -339.587 198.744 -339.587 -12330.3 471.828 194.335 469.652 -13602.3 GPRESSURE: 2609700 173.46 -342.364 25.3504 -186.197 269.688 292.223 -2.8273 148.103 -1480.69 PRESSAVG: 2609700 846.457 -65.4466 -112.851 -65.4466 452.088 138.809 -110.654 132.605 -1226.12 GPRESSAVG: 2609700 851.15 -58.1403 -101.573 -61.7892 454.976 142.573 -126.498 136.708 -1227.39 ENERGY: 2609700 6563.6472 12300.8943 5060.6024 258.7520 -113139.5098 993.6168 1.2162 0.0000 35202.8376 -52757.9432 308.4254 -87960.7808 -52576.4759 309.8665 -12528.4725 -345.8469 456762.8052 24.1428 26.2443 SMD 2609800 -27.4034 -1.9527 -20.5783 0 0 -9.84181 PRESSURE: 2609800 -11008.5 -1.2951 46.9874 -1.2951 -12393 290.834 68.4944 277.022 -13455.3 GPRESSURE: 2609800 1066.52 33.9588 -54.8209 122.079 320.561 82.2126 -139.661 292.597 -1287.25 PRESSAVG: 2609800 799.06 -43.2616 -3.68262 -43.2616 363.939 159.345 -9.40786 159.647 -1164.13 GPRESSAVG: 2609800 796.082 -45.415 -6.02272 -39.731 365.272 161.066 -4.40188 161.556 -1168.17 ENERGY: 2609800 6537.8744 12350.5060 4997.5960 248.2964 -113509.4671 1187.1788 1.6811 0.0000 35425.9553 -52760.3791 310.3802 -88186.3344 -52576.8285 310.0376 -12285.5874 33.2761 455423.6445 -0.3758 -2.2724 SMD 2609900 -27.123 -2.02589 -20.6389 0 0 -5.70365 PRESSURE: 2609900 -11155 173.943 208.869 173.943 -11817.6 178.756 186.595 174.19 -12600.1 GPRESSURE: 2609900 1088.7 98.9563 123.863 3.74766 565.236 270.879 233.835 154.835 -751.601 PRESSAVG: 2609900 705.173 -90.6009 8.77897 -90.6009 344.934 168.103 -3.90679 164.868 -1081.25 GPRESSAVG: 2609900 703.653 -101.441 5.76221 -91.9239 347.06 170.971 -2.02401 163.904 -1078.16 ENERGY: 2609900 6448.1012 12356.2551 5109.5622 230.1303 -113574.8841 1362.4696 1.7022 0.0000 35341.9170 -52724.7464 309.6439 -88066.6635 -52546.7492 310.3004 -11857.5685 300.7789 455674.7705 -10.3807 -9.1498 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2610000 -26.9066 -1.83691 -20.2381 0 0 -33.6229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2610000 -11355.7 -209.325 -323.637 -209.325 -11745.7 344.475 -338.478 339.152 -13109.4 GPRESSURE: 2610000 990.469 -88.0356 -210.281 -89.0931 576.886 254.765 -99.3806 189.024 -1268.13 PRESSAVG: 2610000 730.613 -144.721 -57.6748 -144.721 332.891 85.8229 -74.8541 80.4254 -1048.81 GPRESSAVG: 2610000 735.442 -141.675 -60.4916 -149.8 323.319 69.8321 -71.8625 86.1836 -1041.44 TIMING: 2610000 CPU: 60721.3, 0.0232737/step Wall: 60721.3, 0.0232737/step, 21.916 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610000 6516.7851 12419.9996 5088.9120 242.5130 -113578.3903 1316.9715 1.3910 0.0000 35320.9932 -52670.8250 309.4606 -87991.8182 -52492.9646 310.8454 -12070.2664 99.7423 455523.8439 4.8970 5.7723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2610000 WRITING COORDINATES TO DCD FILE AT STEP 2610000 WRITING COORDINATES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART VELOCITIES SMD 2610100 -26.7309 -1.94799 -19.9898 0 0 -50.9417 PRESSURE: 2610100 -11643.6 -176.431 250.469 -176.431 -12063.9 362.963 259.224 360.642 -13147.3 GPRESSURE: 2610100 484.91 -142.315 300.502 -160.727 396.505 277.729 306.384 281.143 -1255.47 PRESSAVG: 2610100 801.31 -112.172 218.628 -112.172 345.754 104.079 214.806 99.6702 -1146.72 GPRESSAVG: 2610100 799.895 -107.838 225.453 -112.083 343.905 119.973 208.584 89.7902 -1150.49 ENERGY: 2610100 6412.3578 12374.4093 5062.1808 252.4484 -113383.2733 1157.5193 1.6666 0.0000 35373.2343 -52749.4569 309.9183 -88122.6912 -52558.4919 310.6375 -12284.9257 -124.6850 456027.6245 0.1153 -2.2311 SMD 2610200 -26.6199 -1.82936 -19.4891 0 0 -85.7971 PRESSURE: 2610200 -11593.4 -385.386 -33.2769 -385.386 -12155.4 29.3172 -22.2936 38.1343 -13188 GPRESSURE: 2610200 434.314 -298.599 10.4373 -402.087 56.8442 164.438 -57.0452 145.071 -1039.36 PRESSAVG: 2610200 732.804 -69.5243 181.619 -69.5243 570.055 81.7639 191.404 84.8257 -1195.22 GPRESSAVG: 2610200 730.91 -78.8421 174.416 -69.7803 574.686 76.6143 189.567 82.7278 -1193.09 ENERGY: 2610200 6448.1548 12362.6708 5058.0210 227.4578 -113283.9021 1113.8530 2.3690 0.0000 35321.4608 -52749.9150 309.4647 -88071.3758 -52564.2965 310.7609 -12312.2676 -182.7345 456037.9159 35.8802 37.5031 SMD 2610300 -26.9348 -1.86036 -19.1976 0 0 -106.119 PRESSURE: 2610300 -11747.5 -231.765 38.4026 -231.765 -11919.5 89.2166 56.5291 90.3754 -13016.7 GPRESSURE: 2610300 501.658 -111 75.425 -65.8887 432.804 133 44.5166 135.857 -792.896 PRESSAVG: 2610300 718.26 -40.5396 66.158 -40.5396 296.723 108.184 77.0904 112.705 -1038.88 GPRESSAVG: 2610300 723.629 -22.348 71.5204 -40.2215 303.392 109.588 77.1955 108.378 -1040.61 ENERGY: 2610300 6498.4839 12377.9999 5009.0098 229.5219 -113257.7495 1200.6992 1.9049 0.0000 35270.2039 -52669.9260 309.0156 -87940.1299 -52484.2136 310.3162 -12227.8935 47.1886 455530.5372 -7.9639 -4.5279 SMD 2610400 -26.8011 -1.7105 -19.087 0 0 -113.874 PRESSURE: 2610400 -11619 -227.033 503.705 -227.033 -12567.8 -113.42 525.116 -116.886 -12833 GPRESSURE: 2610400 636.269 -190.404 422.736 -128.687 89.8014 -28.9833 283.772 -32.473 -658.403 PRESSAVG: 2610400 732.979 -78.3063 166.086 -78.3063 306.846 112.573 189.258 112.395 -1005.53 GPRESSAVG: 2610400 740.417 -82.1167 149.26 -81.4589 302.524 117.383 190.159 112.882 -1010.45 ENERGY: 2610400 6459.2596 12355.2743 5077.6207 258.4938 -113253.8798 1130.3618 0.8326 0.0000 35408.9788 -52563.0581 310.2315 -87972.0369 -52379.1368 311.2143 -12339.9193 22.5558 455165.6044 11.4313 10.8302 SMD 2610500 -26.4705 -1.30248 -18.6697 0 0 -142.936 PRESSURE: 2610500 -11934.9 -56.4236 244.885 -56.4236 -12187.4 149.738 267.815 140.546 -13491.4 GPRESSURE: 2610500 219.35 8.93201 183.409 31.3006 26.4404 92.4943 109.087 316.021 -1150.05 PRESSAVG: 2610500 699.599 -38.7363 152.852 -38.7363 367.529 -6.34602 179.017 -12.2448 -1042.73 GPRESSAVG: 2610500 691.954 -46.2243 163.238 -32.9618 362.956 -17.7253 178.092 2.01148 -1049.95 ENERGY: 2610500 6442.1668 12350.1256 5051.2560 264.6357 -113488.9613 1281.4730 1.3141 0.0000 35476.0724 -52621.9178 310.8193 -88097.9901 -52431.8324 310.9123 -12537.9078 -301.4214 455600.6428 8.1328 1.6548 SMD 2610600 -26.8362 -1.6303 -18.7578 0 0 -136.887 PRESSURE: 2610600 -11000.6 -405.989 643.022 -405.989 -11627.5 275.616 660.109 268.755 -12835.2 GPRESSURE: 2610600 1344.3 -21.9951 487.67 0.0244263 767.058 232.402 417.471 57.7864 -707.1 PRESSAVG: 2610600 586.449 -78.098 203.925 -78.098 496.302 47.4183 228.089 39.3427 -1121.17 GPRESSAVG: 2610600 586.957 -72.5373 210.748 -74.3668 502.239 58.4738 223.485 29.3335 -1113.79 ENERGY: 2610600 6420.8722 12354.8568 5025.0388 257.9326 -113358.6719 1190.3663 1.3488 0.0000 35401.3713 -52706.8851 310.1648 -88108.2564 -52514.6264 310.6335 -11821.0713 468.0850 455536.7479 -12.8063 -8.1981 SMD 2610700 -27.0401 -1.94331 -18.9952 0 0 -120.464 PRESSURE: 2610700 -12338.4 -210.739 430.426 -210.739 -12240.6 -54.8513 436.391 -47.1332 -12942.4 GPRESSURE: 2610700 383.056 63.9873 224.12 20.2424 14.966 -173.79 238.924 -66.2816 -1215.16 PRESSAVG: 2610700 712.666 -18.8751 171.085 -18.8751 487.735 132.706 179.694 137.333 -1035.79 GPRESSAVG: 2610700 711.968 -21.4824 173.537 -22.0767 485.816 121.954 179.738 147.069 -1044.87 ENERGY: 2610700 6427.5436 12225.9644 5041.3579 265.2387 -113347.6978 1136.3050 1.7780 0.0000 35478.5005 -52771.0098 310.8406 -88249.5102 -52587.2878 310.2101 -12507.1398 -272.3778 456846.5640 54.8694 50.9703 SMD 2610800 -27.0653 -1.42462 -19.56 0 0 -81.2919 PRESSURE: 2610800 -11066 208.644 143.294 208.644 -11037.2 382.441 157.371 377.068 -12436.8 GPRESSURE: 2610800 1138.69 26.5202 109.694 -31.3597 788.119 205.2 27.0292 200.298 -748.745 PRESSAVG: 2610800 583.05 -135.925 72.4428 -135.925 454.323 62.697 77.4837 67.4053 -1065.75 GPRESSAVG: 2610800 573.064 -138.44 73.218 -136.159 453.177 69.48 69.5066 54.2325 -1066.94 ENERGY: 2610800 6298.7500 12318.0068 4992.8531 228.0887 -113254.6901 1296.9962 1.0328 0.0000 35278.1264 -52840.8363 309.0850 -88118.9627 -52655.1989 309.6942 -11513.3084 392.6868 456115.1147 -9.4606 -13.5669 SMD 2610900 -26.6914 -1.77511 -19.362 0 0 -95.1151 PRESSURE: 2610900 -11228.7 8.96435 388.134 8.96435 -10729 222.887 409.251 218.509 -13078.3 GPRESSURE: 2610900 772.099 24.0317 385.15 -3.95967 988.48 243.359 438.082 157.726 -1194.84 PRESSAVG: 2610900 689.867 -52.7878 217.802 -52.7878 403.68 248.861 230.429 246.27 -1077.06 GPRESSAVG: 2610900 699.301 -48.9507 217.539 -59.6538 408.946 242.462 234.237 265.996 -1067.05 ENERGY: 2610900 6288.0813 12226.3075 5006.5742 243.7642 -113374.0380 1283.0396 1.5593 0.0000 35509.3414 -52815.3704 311.1108 -88324.7118 -52631.3389 310.1013 -11678.6685 188.5791 456573.2565 5.4965 13.7332 SMD 2611000 -26.7031 -1.86024 -19.236 0 0 -103.938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2611000 -11546.2 78.4209 239.589 78.4209 -11946.4 -114.828 261.098 -115.445 -13379.6 GPRESSURE: 2611000 452.444 132.39 292.457 -6.22028 137.301 -94.6923 309.008 -73.8364 -1416.4 PRESSAVG: 2611000 619.521 93.009 214.25 93.009 525.261 176.78 233.55 173.326 -1184.24 GPRESSAVG: 2611000 618.915 87.1617 211.477 110.492 524.165 181.944 241.19 155.468 -1180.42 TIMING: 2611000 CPU: 60744.7, 0.0234506/step Wall: 60744.7, 0.0234506/step, 22.0762 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2611000 6323.4935 12272.8428 5045.5062 238.6546 -113351.7900 1174.9410 0.9165 0.0000 35409.0390 -52886.3962 310.2320 -88295.4352 -52694.1083 309.5350 -12290.7437 -275.5503 456245.7114 -13.1539 -12.4484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2611000 WRITING COORDINATES TO DCD FILE AT STEP 2611000 WRITING COORDINATES TO RESTART FILE AT STEP 2611000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2611000 FINISHED WRITING RESTART VELOCITIES SMD 2611100 -26.3254 -1.49291 -19.4213 0 0 -91.1365 PRESSURE: 2611100 -11223.3 455.709 60.1092 455.709 -11475 381.032 78.197 386.169 -13167 GPRESSURE: 2611100 984.834 252.271 -59.8092 312.786 883.794 355.74 -109.829 322.403 -1103.9 PRESSAVG: 2611100 711.325 55.3414 57.1664 55.3414 593.049 308.295 76.6235 312.126 -1177.29 GPRESSAVG: 2611100 721.011 56.8646 47.5337 39.0237 596.032 303.488 90.3614 320.628 -1183.27 ENERGY: 2611100 6377.7162 12280.9210 5041.7809 257.5002 -113257.5298 1187.1086 1.0465 0.0000 35282.9244 -52828.5319 309.1270 -88111.4563 -52646.2179 309.6656 -11955.1347 254.9093 455238.0775 42.3597 44.5917 SMD 2611200 -26.2854 -1.5432 -19.3776 0 0 -94.2448 PRESSURE: 2611200 -11912.5 119.963 430.089 119.963 -11553.3 326.832 426.42 318.847 -12944.6 GPRESSURE: 2611200 458.193 25.5981 184.075 -24.3263 785.531 208.584 36.3993 171.854 -1156.8 PRESSAVG: 2611200 682.801 27.3531 166.835 27.3531 475.914 162.972 175.03 164.736 -1116.09 GPRESSAVG: 2611200 676.106 29.814 172.766 29.5403 476.176 167.565 158.174 154.816 -1113.7 ENERGY: 2611200 6400.1207 12270.0280 5055.2943 235.8571 -113251.4623 1094.4943 1.0264 0.0000 35341.6633 -52852.9782 309.6417 -88194.6414 -52665.8901 310.1716 -12136.8195 28.9758 455571.8678 14.2073 12.8596 SMD 2611300 -25.9701 -1.44105 -19.5136 0 0 -84.8593 PRESSURE: 2611300 -11677.7 203.767 -9.3472 203.767 -11645.7 -82.9481 10.6585 -95.6172 -13436.3 GPRESSURE: 2611300 263.139 257.756 32.1029 197.505 497.149 143.189 17.645 -53.929 -1338.38 PRESSAVG: 2611300 684.147 75.5731 95.367 75.5731 460.828 118.103 103.888 106.65 -1170.92 GPRESSAVG: 2611300 686.943 75.7719 96.213 74.6129 452.802 126.255 108.498 111.133 -1171.9 ENERGY: 2611300 6377.6341 12297.9293 5045.8896 239.1994 -112991.9679 864.3480 1.8190 0.0000 35228.1465 -52937.0019 308.6471 -88165.1485 -52748.1263 309.3248 -12253.2103 -192.6963 456085.1958 -8.6491 -10.7177 SMD 2611400 -26.03 -1.64799 -19.7506 0 0 -68.4626 PRESSURE: 2611400 -11695.8 693.701 -109.08 693.701 -12145.2 47.425 -101.473 29.5175 -13608.9 GPRESSURE: 2611400 460.348 340.217 -19.1146 372.256 362.285 308.306 129.298 14.1247 -1156.53 PRESSAVG: 2611400 809.647 154.235 59.7528 154.235 525.982 74.3957 72.5231 59.7167 -1259.82 GPRESSAVG: 2611400 811.486 153.037 64.4755 167.806 520.57 67.4912 81.1452 72.6035 -1251.61 ENERGY: 2611400 6436.1669 12245.5417 5026.7622 258.1060 -113176.1757 1004.2872 1.1422 0.0000 35213.2521 -52990.9173 308.5166 -88204.1694 -52805.2680 310.0838 -12483.2902 -111.2982 455584.8345 25.2707 26.8144 SMD 2611500 -26.7328 -1.36814 -20.0579 0 0 -47.1849 PRESSURE: 2611500 -11318 153.23 200.66 153.23 -12080.4 112.38 197.934 108.37 -13057.7 GPRESSURE: 2611500 684.406 144.077 113.239 -130.404 416.128 178.514 -150.379 40.6296 -954.483 PRESSAVG: 2611500 596.841 196.15 101.335 196.15 539.076 144.17 106.462 132.916 -1128.11 GPRESSAVG: 2611500 589.339 197.19 102.343 184.407 547.477 143.175 92.8925 128.506 -1136.41 ENERGY: 2611500 6452.8731 12246.9983 4983.5319 248.3823 -113087.0722 954.4689 0.4151 0.0000 35041.5196 -53158.8831 307.0120 -88200.4026 -52978.6977 308.6744 -12152.0554 48.6835 455834.9868 2.6024 0.1356 SMD 2611600 -26.7039 -1.17873 -20.2888 0 0 -31.2072 PRESSURE: 2611600 -11497.2 127.481 325.275 127.481 -11385.3 64.8034 318.321 66.8244 -13483.8 GPRESSURE: 2611600 584.67 24.9626 333.158 -24.3104 694.587 3.5522 305.817 187.266 -1225.41 PRESSAVG: 2611600 686.599 117.538 56.1857 117.538 411.966 180.018 51.3254 182.383 -1118.47 GPRESSAVG: 2611600 696.665 129.835 54.1523 104.508 403.035 183.368 54.2902 181.207 -1121.24 ENERGY: 2611600 6417.2226 12233.1480 5010.5740 238.0457 -113354.2949 997.1194 0.4879 0.0000 35228.7994 -53228.8980 308.6528 -88457.6974 -53036.5199 309.0777 -12122.0740 17.9485 455573.9091 -6.6361 -7.1806 SMD 2611700 -26.7479 -1.19187 -20.6358 0 0 -7.17 PRESSURE: 2611700 -11594.1 7.98417 23.09 7.98417 -11711.2 255.296 23.3886 255.76 -13675.6 GPRESSURE: 2611700 786.51 -83.3494 145.186 -4.5842 468.411 129.949 43.809 199.359 -1319.58 PRESSAVG: 2611700 733.003 105.937 186.238 105.937 452.549 260.005 189.26 251.052 -1233.8 GPRESSAVG: 2611700 732.642 93.9651 182.979 129.554 460.977 247.127 182.422 254.91 -1227.83 ENERGY: 2611700 6358.4156 12246.9703 4950.9733 237.3134 -113263.3875 1158.7229 1.0628 0.0000 35032.9235 -53277.0058 306.9367 -88309.9293 -53093.5953 308.7293 -12326.9561 -21.5544 455367.2247 -16.0822 -11.4040 SMD 2611800 -26.6823 -1.05328 -21.3465 0 -0 42.1368 PRESSURE: 2611800 -11611.5 324.995 270.28 324.995 -11540.2 254.84 268.092 249.813 -13696.1 GPRESSURE: 2611800 655.215 284.315 223.13 196.627 450.955 449.146 286.847 289.056 -1225.75 PRESSAVG: 2611800 771.335 101.936 55.6142 101.936 476.763 200.875 59.857 192.696 -1226.87 GPRESSAVG: 2611800 763.75 103.924 53.7005 89.8788 473.432 207.545 65.415 187.575 -1225.04 ENERGY: 2611800 6329.1924 12130.3606 5001.1002 259.8100 -113310.2000 1105.0493 0.6122 0.0000 35209.8370 -53274.2384 308.4867 -88484.0754 -53086.7336 308.1233 -12282.5970 -39.8597 454845.2541 7.0745 4.0488 SMD 2611900 -26.5669 -1.07502 -21.2485 0 -0 35.2613 PRESSURE: 2611900 -11487.1 -224.62 284.149 -224.62 -11787.6 -113.558 284.705 -129.745 -13610.7 GPRESSURE: 2611900 630.224 -80.8322 78.847 -90.0571 489.295 81.7418 71.3985 52.3829 -1450.62 PRESSAVG: 2611900 612.484 12.9667 176.266 12.9667 583.769 133.853 177.257 122.659 -1133.98 GPRESSAVG: 2611900 615.434 11.3523 174.522 11.3663 589.883 128.575 175.009 120.191 -1144 ENERGY: 2611900 6302.2091 12281.9320 4996.3602 239.9709 -113258.3574 1001.4946 1.6686 0.0000 35214.1234 -53220.5987 308.5242 -88434.7221 -53029.8029 308.4149 -12295.1712 -110.3668 455957.3410 20.7569 20.4388 SMD 2612000 -26.8443 -1.09396 -20.997 0 -0 17.718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2612000 -11928.4 -65.4048 -16.3041 -65.4048 -11574.2 394.238 -15.0874 374.036 -13845.7 GPRESSURE: 2612000 505.807 -24.9486 -102.945 -7.81436 679.711 349.391 -102.75 338.582 -1416 PRESSAVG: 2612000 580.611 -13.7497 126.023 -13.7497 587.299 150.137 121.458 136.727 -1136.72 GPRESSAVG: 2612000 574.734 1.51333 133.307 -13.4632 581.264 148.531 116.69 145.405 -1134.38 TIMING: 2612000 CPU: 60768.1, 0.0233329/step Wall: 60768.1, 0.0233329/step, 21.9589 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2612000 6363.1170 12189.7551 5020.3903 242.4450 -113464.8279 1151.4023 1.5728 0.0000 35207.9922 -53288.1531 308.4705 -88496.1453 -53101.3566 308.3363 -12449.4373 -76.8267 455604.3058 10.3973 7.2071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2612000 WRITING COORDINATES TO DCD FILE AT STEP 2612000 WRITING COORDINATES TO RESTART FILE AT STEP 2612000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2612000 FINISHED WRITING RESTART VELOCITIES SMD 2612100 -26.8295 -1.81928 -21.3802 0 -0 44.2708 PRESSURE: 2612100 -11183.6 356.816 18.2397 356.816 -11912.8 166.106 -5.27782 163.202 -13963.2 GPRESSURE: 2612100 750.584 51.5796 24.473 248.912 473.851 120.202 91.8026 -23.0234 -1859.53 PRESSAVG: 2612100 501.543 14.7054 -33.3804 14.7054 633.769 154.103 -30.2017 129.115 -1194.96 GPRESSAVG: 2612100 510.98 -11.0159 -33.2555 21.8261 627.791 158.578 -28.1693 122.693 -1197.53 ENERGY: 2612100 6381.6026 12263.7400 4962.3578 235.0688 -113116.7327 879.2379 2.0512 0.0000 35077.6833 -53314.9911 307.3288 -88392.6744 -53130.4033 307.7937 -12353.2063 -211.6973 455354.2237 -19.8824 -19.5868 SMD 2612200 -27.4708 -2.38697 -20.9852 0 -0 16.7617 PRESSURE: 2612200 -11650.4 -479.195 -320.968 -479.195 -11697.1 122.148 -318.081 119.532 -13116 GPRESSURE: 2612200 586.048 -321.733 -115.324 -204.309 592.463 157.437 -265.516 113.548 -1297.15 PRESSAVG: 2612200 714.737 -21.5902 82.7937 -21.5902 626.866 99.9721 70.5974 99.1949 -1252.38 GPRESSAVG: 2612200 702.751 -12.8234 88.3646 -15.8709 637.311 100.207 85.652 103.562 -1248.4 ENERGY: 2612200 6360.5469 12092.0336 4966.0868 247.0785 -113370.4767 1093.2693 0.8246 0.0000 35310.3032 -53300.3337 309.3669 -88610.6369 -53112.5654 308.3755 -12154.4923 -39.5475 455457.3067 29.7399 30.5524 LDB: ============= START OF LOAD BALANCING ============== 60817.2 LDB: ============== END OF LOAD BALANCING =============== 60817.2 SMD 2612300 -27.6642 -2.85518 -20.63 0 0 -7.98983 PRESSURE: 2612300 -11696.6 -278.878 -376.053 -278.878 -11585 284.464 -375.669 271.787 -13614.3 GPRESSURE: 2612300 454.834 -92.7133 -42.4236 -3.94156 429.252 301.382 -151.289 549.235 -1629.01 PRESSAVG: 2612300 636.599 -44.1071 68.835 -44.1071 622.679 73.604 85.1804 63.9041 -1184.39 GPRESSAVG: 2612300 641.916 -43.8211 77.7273 -60.8423 619.47 78.2176 70.1124 57.5065 -1182.52 ENERGY: 2612300 6448.1200 12301.1796 5035.9856 228.8010 -113115.6849 908.2172 0.9244 0.0000 34928.3616 -53264.0955 306.0206 -88192.4571 -53077.7251 308.1596 -12298.6163 -248.3096 455465.8818 24.9616 26.2899 LDB: ============= START OF LOAD BALANCING ============== 60819.5 LDB: TIME 60819.5 LOAD: AVG 1.55307 MAX 1.60607 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26804 LDB: TIME 60819.5 LOAD: AVG 1.55307 MAX 1.60607 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26804 LDB: ============== END OF LOAD BALANCING =============== 60819.5 SMD 2612400 -27.6696 -2.8156 -20.3399 0 0 -28.2158 PRESSURE: 2612400 -11453.9 -146.979 -300.628 -146.979 -11669.7 -46.5162 -294.938 -58.0905 -13452.3 GPRESSURE: 2612400 704.207 17.7423 95.0377 29.6782 467.768 50.503 182.328 71.8903 -1301.52 PRESSAVG: 2612400 685.815 -104.144 27.0505 -104.144 522.66 131.708 45.8557 112.061 -1225.02 GPRESSAVG: 2612400 677.765 -108.205 15.2561 -95.2643 532.268 130.585 50.531 115.168 -1223.79 ENERGY: 2612400 6327.7577 12080.5379 4968.9662 227.6262 -113150.0026 993.0234 1.7304 0.0000 35207.5417 -53342.8191 308.4666 -88550.3608 -53152.4391 307.4671 -12191.9766 -43.1806 454981.0836 -5.5154 -4.5869 SMD 2612500 -27.2116 -2.24136 -20.1901 0 0 -38.6895 PRESSURE: 2612500 -11149.7 -408.897 -9.44044 -408.897 -11644.9 -81.3774 0.782582 -88.6701 -13076.7 GPRESSURE: 2612500 1176.36 -307.085 -45.397 -187.109 844.404 185.498 159.302 47.5749 -802.244 PRESSAVG: 2612500 599.724 -17.6948 49.9896 -17.6948 561.573 -10.4426 53.994 -17.7697 -1161.47 GPRESSAVG: 2612500 613.398 -15.2487 55.3453 -21.5926 547.256 -12.4495 66.1329 -16.7289 -1154.19 ENERGY: 2612500 6351.4309 12212.8175 4997.1873 248.2810 -113181.7252 1050.8771 0.8746 0.0000 34983.1857 -53337.0712 306.5009 -88320.2569 -53151.3937 307.4205 -11957.0989 406.1735 454623.3324 -0.0587 2.1555 SMD 2612600 -27.0653 -1.33854 -20.4704 0 0 -19.2908 PRESSURE: 2612600 -11584.2 -271.367 -103.465 -271.367 -12184.4 -121.669 -72.4041 -136.401 -14063.5 GPRESSURE: 2612600 648.099 -223.811 -66.1842 -50.3585 501.969 -54.3238 -25.3706 76.4229 -1460.81 PRESSAVG: 2612600 677.629 -103.727 43.0045 -103.727 434.219 27.4157 74.0868 13.053 -1150.23 GPRESSAVG: 2612600 674.953 -97.7796 36.504 -103.657 438.622 35.2065 69.7135 6.03802 -1157.17 ENERGY: 2612600 6497.5820 12298.8923 4986.4654 247.2350 -113527.7994 1136.8169 1.9997 0.0000 35018.8926 -53339.9156 306.8138 -88358.8082 -53158.5329 308.1623 -12610.6814 -103.5820 455322.4330 -12.7953 -14.5328 SMD 2612700 -27.1449 -1.31921 -21.1036 0 -0 24.6402 PRESSURE: 2612700 -11492.7 -54.3128 133.77 -54.3128 -11910.8 317.269 162.173 296.092 -13522 GPRESSURE: 2612700 818.697 -66.9326 209.811 -48.2005 561.101 166 109.788 350.668 -1067.14 PRESSAVG: 2612700 717.796 28.2675 27.0093 28.2675 531.372 52.1347 47.8878 38.5319 -1212.99 GPRESSAVG: 2612700 709.094 20.8464 25.772 26.0587 535.695 45.7834 40.2287 39.1897 -1215.58 ENERGY: 2612700 6401.6531 12200.9146 5043.9648 258.5856 -113548.8777 1237.3593 1.1542 0.0000 35097.4380 -53307.8082 307.5019 -88405.2462 -53123.0799 308.9622 -12308.5098 104.2180 455534.2915 12.0589 9.7373 SMD 2612800 -26.9517 -1.2439 -21.6173 0 -0 60.2585 PRESSURE: 2612800 -11501.4 154.941 163.658 154.941 -11570.6 214.296 170.321 204.711 -13404.3 GPRESSURE: 2612800 724.512 263.845 119.576 127.872 391.231 112.277 337.687 218.671 -1313.43 PRESSAVG: 2612800 696.663 76.5392 -59.3515 76.5392 481.857 3.61487 -46.5555 -9.25991 -1205.88 GPRESSAVG: 2612800 699.014 73.8718 -54.2389 87.4326 470.943 10.3439 -33.5437 -4.15005 -1198.62 ENERGY: 2612800 6428.8762 12147.9742 5060.3889 247.1799 -113271.1710 1044.8127 1.4259 0.0000 35020.2561 -53320.2571 306.8257 -88340.5132 -53131.4407 308.5903 -12158.7702 -65.8957 455489.8194 -9.1195 -9.5540 SMD 2612900 -27.1935 -1.35069 -21.5776 0 -0 57.4301 PRESSURE: 2612900 -11496.9 139.411 413.336 139.411 -11418.4 137.281 436.69 116.75 -13500.8 GPRESSURE: 2612900 535.162 139.508 140.561 264.505 595.563 1.15909 218.773 -9.6854 -1389.06 PRESSAVG: 2612900 675.941 -1.70854 64.2971 -1.70854 532.943 156.507 77.3551 143.342 -1234.92 GPRESSAVG: 2612900 676.458 3.94187 61.4435 -3.91722 530.539 149.304 75.5978 143.748 -1239.56 ENERGY: 2612900 6497.5381 12175.5424 4986.3474 230.4342 -113469.9291 1229.2225 1.2677 0.0000 35081.0234 -53268.5534 307.3581 -88349.5768 -53086.3810 308.7509 -12138.7272 -86.1102 454349.7467 -8.6791 -10.8525 SMD 2613000 -27.2413 -1.61073 -21.4936 0 -0 51.5257 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2613000 -11097.9 -215.15 220.6 -215.15 -11942.5 118.354 217.655 114.719 -12894.9 GPRESSURE: 2613000 1002.6 -344.145 147.865 -182.68 450.26 -47.4474 191.848 -49.2144 -869.947 PRESSAVG: 2613000 736.88 -50.0117 30.6136 -50.0117 424.509 144.547 50.8766 123.341 -1212.68 GPRESSAVG: 2613000 738.517 -36.496 27.7182 -61.4858 438.598 137.947 49.119 121.366 -1219.42 TIMING: 2613000 CPU: 60791.3, 0.0232125/step Wall: 60791.3, 0.0232125/step, 21.8391 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2613000 6358.0758 12302.6993 5072.9959 240.9981 -113657.4145 1452.3990 0.8538 0.0000 35005.6793 -53223.7134 306.6980 -88229.3926 -53033.0395 308.7910 -11978.4463 194.3047 454438.0835 -17.0977 -14.1001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2613000 WRITING COORDINATES TO DCD FILE AT STEP 2613000 WRITING COORDINATES TO RESTART FILE AT STEP 2613000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2613000 FINISHED WRITING RESTART VELOCITIES SMD 2613100 -27.3858 -1.37852 -21.3808 0 -0 43.616 PRESSURE: 2613100 -11344.3 119.081 235.173 119.081 -11822.7 42.3604 286.742 -3.25782 -13237.2 GPRESSURE: 2613100 690.951 85.4933 164.647 -56.736 526.887 62.5271 228.589 -21.1047 -1249.1 PRESSAVG: 2613100 655.233 -15.5764 7.16532 -15.5764 574.694 90.4466 12.7791 78.0632 -1212.97 GPRESSAVG: 2613100 652.271 -25.0108 2.09516 -3.33211 574.358 96.2603 15.3053 75.4389 -1205.1 ENERGY: 2613100 6330.1888 12146.1157 4976.3157 254.8015 -113030.1199 1016.2922 1.4220 0.0000 35025.8923 -53279.0917 306.8751 -88304.9840 -53088.3003 308.2955 -12134.7286 -10.4211 456381.7984 5.6540 7.1756 SMD 2613200 -26.4395 -1.57242 -21.6055 0 -0 59.1614 PRESSURE: 2613200 -11587.1 -99.7037 226.405 -99.7037 -11727.2 269.604 217.039 258.967 -13501.2 GPRESSURE: 2613200 787.151 -46.8774 266.793 -184.611 716.061 106.145 -92.5437 103.482 -1415.1 PRESSAVG: 2613200 761.28 -90.5863 151.561 -90.5863 546.531 105.237 161.08 85.5639 -1270.97 GPRESSAVG: 2613200 763.047 -86.9731 152.201 -83.8657 541.297 103.587 155.425 84.2051 -1264.48 ENERGY: 2613200 6297.0810 12104.8226 5025.3591 252.4752 -113556.0391 1231.7825 2.2782 0.0000 35400.0115 -53242.2290 310.1529 -88642.2405 -53055.0163 308.7016 -12271.8255 29.3710 454224.6067 12.2790 13.2873 SMD 2613300 -26.8036 -1.50114 -21.177 0 -0 29.3181 PRESSURE: 2613300 -11608.7 354.792 38.704 354.792 -11574.5 174.314 36.0891 163.93 -12318.9 GPRESSURE: 2613300 1128.5 150.084 81.8311 25.0388 948.086 116.441 253.294 14.9764 -398.016 PRESSAVG: 2613300 639.123 -113.011 131.066 -113.011 650.385 147.866 123.797 136.07 -1222.78 GPRESSAVG: 2613300 640.348 -105.531 135.906 -123.798 655.605 141.749 119.22 148.385 -1231.86 ENERGY: 2613300 6388.2896 12260.8879 5006.6456 264.0017 -113475.4854 1288.6302 2.5647 0.0000 35134.9516 -53129.5141 307.8306 -88264.4656 -52949.0421 309.1944 -11834.0317 559.5232 453980.2273 22.2411 21.3641 SMD 2613400 -27.5192 -1.97018 -21.1867 0 -0 29.9276 PRESSURE: 2613400 -11335.5 -188.351 68.339 -188.351 -11888.3 117.949 82.8681 104.131 -13338.3 GPRESSURE: 2613400 827.736 151.957 -56.9809 -135.94 441.464 -4.85904 119.7 -105.288 -1253.6 PRESSAVG: 2613400 690.877 -46.7678 82.313 -46.7678 489.253 97.4089 85.1479 89.9313 -1236.21 GPRESSAVG: 2613400 694.325 -57.7989 84.0009 -39.3366 481.82 96.3435 86.8733 72.4569 -1241.89 ENERGY: 2613400 6407.0348 12251.8507 4937.9889 248.5118 -113203.9921 991.8413 1.5659 0.0000 35243.0901 -53122.1086 308.7780 -88365.1987 -52938.9768 309.2730 -12187.3830 5.1994 454788.9657 -18.6930 -21.9143 SMD 2613500 -27.6217 -2.11553 -20.9805 0 -0 15.5272 PRESSURE: 2613500 -11730.1 -358.612 -19.177 -358.612 -12021.5 155.303 12.1424 137.502 -13535.3 GPRESSURE: 2613500 476.151 -105.481 -91.0005 123.854 201.755 55.1523 -114.522 176.741 -1271.07 PRESSAVG: 2613500 748.988 -76.2775 -3.46937 -76.2775 580.218 33.0248 16.66 18.5068 -1280.74 GPRESSAVG: 2613500 746.745 -80.0275 3.28366 -81.6496 584.542 41.3613 13.7292 22.9419 -1283.56 ENERGY: 2613500 6422.2991 12271.1473 5023.1339 243.5513 -113318.2532 1033.1301 1.4685 0.0000 35188.8116 -53134.7113 308.3025 -88323.5230 -52953.1253 309.4426 -12428.9588 -197.7216 454081.1112 16.1537 15.9084 SMD 2613600 -27.3067 -2.37064 -20.5121 0 0 -17.0834 PRESSURE: 2613600 -11484.2 -273.216 41.9259 -273.216 -11501.3 56.0699 41.4774 56.2547 -13652.6 GPRESSURE: 2613600 674.334 -28.1142 187.744 -118.247 867.27 101.955 170.892 124.375 -1305.37 PRESSAVG: 2613600 665.303 -59.3556 89.6933 -59.3556 532.361 119.869 94.0392 115.445 -1245.02 GPRESSAVG: 2613600 662.567 -51.6487 85.8895 -64.3606 543.458 115.204 96.6482 127.444 -1232.7 ENERGY: 2613600 6495.9138 12292.9094 5057.2434 264.6483 -113699.1105 1185.8893 1.4832 0.0000 35335.5710 -53065.4521 309.5883 -88401.0231 -52887.7858 309.5005 -12212.6866 78.7443 455027.4815 -15.7842 -8.8919 SMD 2613700 -27.1934 -2.22878 -20.6539 0 0 -7.29909 PRESSURE: 2613700 -11880.6 -109.554 468.857 -109.554 -11783.3 142.08 471.193 137.373 -13336.5 GPRESSURE: 2613700 376.212 17.0996 326.3 54.5401 446.372 3.78911 243.949 2.64703 -1184.33 PRESSAVG: 2613700 644.467 -119.671 155.333 -119.671 570.86 69.1053 158.988 67.6063 -1149.33 GPRESSAVG: 2613700 649.859 -117.868 137.328 -119.502 555.882 69.4928 164.942 56.7471 -1150.21 ENERGY: 2613700 6447.7023 12274.9064 4974.0170 244.8189 -113160.6029 960.8931 1.0346 0.0000 35195.6259 -53061.6048 308.3622 -88257.2307 -52881.8076 309.7133 -12333.4724 -120.5821 455812.7485 21.9984 18.5087 SMD 2613800 -27.2073 -1.76274 -20.7036 0 0 -3.91925 PRESSURE: 2613800 -11904.9 -335.718 65.947 -335.718 -12176 162.097 54.5548 155.452 -13171.2 GPRESSURE: 2613800 552.755 -64.5231 49.0357 -298.513 419.328 -8.44028 37.7298 69.9099 -940.359 PRESSAVG: 2613800 549.236 -36.7001 16.013 -36.7001 586.913 68.6868 12.7503 63.722 -1176.16 GPRESSAVG: 2613800 550.694 -38.3581 27.6571 -37.2453 586.59 61.2185 -1.73412 70.051 -1174.93 ENERGY: 2613800 6450.9474 12378.5394 5026.1711 251.3543 -113648.3049 1403.0319 1.2118 0.0000 35098.1870 -53038.8620 307.5085 -88137.0490 -52849.9711 309.1589 -12417.3454 10.5750 454192.5781 -13.3361 -12.5475 SMD 2613900 -27.1598 -1.49053 -20.7855 0 -0 1.70486 PRESSURE: 2613900 -11456.5 -83.9415 76.5465 -83.9415 -11503.2 138.594 72.6629 122.476 -13321 GPRESSURE: 2613900 898.344 215.013 126.208 17.8122 823.824 83.4882 185.277 116.878 -1058.35 PRESSAVG: 2613900 641.286 -44.5889 40.6136 -44.5889 626.365 73.5042 28.3508 64.3254 -1208.65 GPRESSAVG: 2613900 640.06 -49.4809 45.4497 -47.1416 632.037 93.1548 43.3554 58.1423 -1210.98 ENERGY: 2613900 6349.9242 12227.9119 4971.6739 246.7243 -113684.1220 1349.6198 1.9485 0.0000 35414.2746 -53122.0449 310.2778 -88536.3195 -52930.9987 310.2187 -12093.5426 221.2727 453916.4346 19.6659 20.3737 SMD 2614000 -27.0418 -2.00837 -20.7038 0 0 -4.04131 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2614000 -11649.9 -73.3286 396.012 -73.3286 -11274.7 431.194 379.067 417.398 -13721.8 GPRESSURE: 2614000 577.631 -102.935 260.265 56.688 883.835 350.694 78.3652 330.959 -1372.34 PRESSAVG: 2614000 663.089 32.562 136.92 32.562 428.205 80.9096 138.164 59.9623 -1210.69 GPRESSAVG: 2614000 657.295 37.801 129.532 22.4977 427.16 81.4128 123.459 60.0166 -1215.97 TIMING: 2614000 CPU: 60814.6, 0.0233283/step Wall: 60814.6, 0.0233283/step, 21.9415 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2614000 6443.2135 12326.3547 4951.9610 226.7998 -113436.0336 1101.7584 3.4969 0.0000 35324.6214 -53057.8280 309.4924 -88382.4494 -52875.2308 310.5135 -12215.4703 29.7084 454607.4877 -39.7990 -43.8376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2614000 WRITING COORDINATES TO DCD FILE AT STEP 2614000 WRITING COORDINATES TO RESTART FILE AT STEP 2614000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2614000 FINISHED WRITING RESTART VELOCITIES SMD 2614100 -27.4764 -2.00435 -20.667 0 0 -6.6669 PRESSURE: 2614100 -11556.9 395 -58.1781 395 -11900.9 54.0813 -60.5551 38.8642 -13680.9 GPRESSURE: 2614100 609.438 186.258 -105.969 262.102 617.791 183.614 -22.182 -8.91016 -1273.31 PRESSAVG: 2614100 676.618 86.8916 51.3203 86.8916 487.243 59.339 30.9178 50.7606 -1185.26 GPRESSAVG: 2614100 674.334 83.8745 51.9525 90.3242 482.31 58.9468 38.0867 42.7971 -1178.37 ENERGY: 2614100 6458.0265 12155.7747 5024.9949 239.1658 -113435.2329 1075.1904 3.2610 0.0000 35392.3607 -53086.4591 310.0859 -88478.8198 -52899.8909 309.6165 -12379.5582 -15.3594 454906.6687 -7.1331 -7.2422 SMD 2614200 -26.9486 -1.89055 -20.0132 0 0 -52.1623 PRESSURE: 2614200 -10802.9 351.594 281.967 351.594 -12232.9 -138.71 269.169 -131.89 -13461.4 GPRESSURE: 2614200 1211.36 75.4181 94.9998 65.2895 143.823 -137.17 93.1395 -131.527 -1192.7 PRESSAVG: 2614200 803.913 87.3315 131.614 87.3315 367.95 125.119 121.829 122.765 -1193.94 GPRESSAVG: 2614200 813.862 84.2804 133.385 100.8 374.145 118.784 122.511 120.622 -1200.07 ENERGY: 2614200 6377.6640 12165.0575 5045.2331 238.2802 -113239.9498 1102.9167 1.1645 0.0000 35180.4779 -53129.1559 308.2295 -88309.6338 -52939.5311 309.2325 -12165.7400 54.1611 455426.4102 -7.3578 -4.0208 SMD 2614300 -26.6065 -1.9522 -19.5102 0 0 -87.1848 PRESSURE: 2614300 -11570.4 2.92301 560.461 2.92301 -12072.2 354.808 563.452 360.141 -13525.4 GPRESSURE: 2614300 507.62 -190.501 322.043 -170.367 302.837 248.14 137.856 309.931 -1604.85 PRESSAVG: 2614300 800.063 -54.2876 77.3979 -54.2876 495.923 111.189 76.7385 116.971 -1127.17 GPRESSAVG: 2614300 786.324 -51.6403 67.3299 -53.5012 490.775 104.083 78.3267 121.232 -1125.42 ENERGY: 2614300 6448.7461 12187.9373 5047.0571 238.5909 -112941.6996 844.0615 1.4792 0.0000 35030.7883 -53143.0393 306.9180 -88173.8276 -52952.2348 308.2524 -12389.3124 -264.7967 455718.4303 56.2705 50.5585 SMD 2614400 -26.7341 -1.81767 -19.2502 0 0 -105.317 PRESSURE: 2614400 -11057.3 339.921 100.265 339.921 -12339.2 -42.3444 102.728 -46.5382 -13328.1 GPRESSURE: 2614400 1005.06 198.783 -57.2417 252.287 256.908 54.3778 -130.818 -125.967 -1294.55 PRESSAVG: 2614400 800.556 -18.2716 115.589 -18.2716 393.015 161.174 116.598 161.352 -1243.48 GPRESSAVG: 2614400 800.705 -22.2929 124.991 -24.8053 398.054 170.307 106.454 163.419 -1240.92 ENERGY: 2614400 6408.5837 12374.4624 5023.4869 245.0847 -113348.7222 1040.5074 1.8650 0.0000 35101.7547 -53152.9773 307.5397 -88254.7320 -52972.4193 308.5869 -12241.5252 -10.8589 455852.0048 -16.6375 -14.0536 SMD 2614500 -26.903 -1.58521 -19.4394 0 0 -92.2427 PRESSURE: 2614500 -10596.6 66.9672 -35.3598 66.9672 -11554.2 333.039 -29.3847 323.161 -12875.2 GPRESSURE: 2614500 1311.43 16.4457 -143.948 173.814 774.534 154.979 12.1907 306.068 -900.24 PRESSAVG: 2614500 787.767 10.4266 74.603 10.4266 442.547 184.179 81.9061 177.924 -1255.68 GPRESSAVG: 2614500 803.424 10.8069 70.1814 30.0395 442.242 184.58 100.886 176.723 -1265.43 ENERGY: 2614500 6392.0459 12163.0808 5059.9651 231.2254 -113576.9022 1346.7189 1.7512 0.0000 35323.1590 -53058.9559 309.4795 -88382.1148 -52871.2793 309.1402 -11675.3155 395.2409 454519.9019 -8.4549 -6.5891 SMD 2614600 -27.1598 -1.73116 -20.0715 0 0 -48.3933 PRESSURE: 2614600 -11275.5 -2.79322 134.794 -2.79322 -12152.6 143.604 131.422 141.84 -13704.1 GPRESSURE: 2614600 649.476 -96.4911 -41.2339 -131.23 191.97 72.0761 137.864 49.3122 -1590.76 PRESSAVG: 2614600 797.284 -41.9689 46.2898 -41.9689 521.327 144.306 42.9957 139.012 -1275.97 GPRESSAVG: 2614600 787.513 -34.4808 46.1521 -54.7768 513.448 139.368 39.7631 138.46 -1265.75 ENERGY: 2614600 6377.8779 12171.4344 5063.3612 255.2777 -113271.9626 1036.9523 1.6587 0.0000 35186.1159 -53179.2846 308.2789 -88365.4005 -52990.7037 309.2947 -12377.3869 -249.7712 454600.1381 14.2122 11.7376 SMD 2614700 -27.2076 -2.01522 -20.8994 0 -0 9.06112 PRESSURE: 2614700 -11633.6 159.362 274.219 159.362 -11744.2 260.483 282.767 258.456 -13763.9 GPRESSURE: 2614700 534.35 81.1992 229.298 29.8956 357.031 79.4517 297.902 22.5001 -1646.05 PRESSAVG: 2614700 807.889 32.4234 59.2697 32.4234 415.805 181.059 69.0296 174.903 -1283.49 GPRESSAVG: 2614700 808.964 31.0309 61.3475 29.4205 420.028 179.01 64.8276 175.279 -1276.4 ENERGY: 2614700 6400.5380 12130.5785 5049.1981 226.6759 -113277.0484 1034.8199 1.5786 0.0000 35269.0965 -53164.5629 309.0059 -88433.6594 -52974.2996 308.7843 -12380.5751 -251.5548 454999.0815 -19.9311 -15.8018 SMD 2614800 -26.9854 -1.51988 -21.5728 0 -0 55.7757 PRESSURE: 2614800 -11496.5 190.979 -243.462 190.979 -11302.2 141.877 -223.314 135.245 -13523.1 GPRESSURE: 2614800 698.855 109.639 -175.844 75.4181 586.03 222.56 -115.172 64.6143 -1244.55 PRESSAVG: 2614800 813.6 34.6435 72.4083 34.6435 427.278 71.0469 84.4431 67.501 -1123.69 GPRESSAVG: 2614800 805.044 38.8055 75.8131 28.2913 432.548 70.8774 86.6273 69.8438 -1131.83 ENERGY: 2614800 6376.5242 12142.9952 5036.2450 236.8680 -113092.0294 977.6064 2.6342 0.0000 35146.8548 -53172.3015 307.9349 -88319.1563 -52985.2639 308.4950 -12107.2672 13.4452 454525.3417 39.0626 35.2550 SMD 2614900 -27.153 -1.56987 -21.8226 0 -0 73.0626 PRESSURE: 2614900 -11826.4 -198.677 -553.516 -198.677 -11718.3 36.8772 -504.94 20.7181 -13378.7 GPRESSURE: 2614900 526.78 -160.295 -290.307 -163.732 385.279 -2.70207 -370.003 56.027 -1235.08 PRESSAVG: 2614900 798.081 128.411 -104.514 128.411 387.341 150.489 -53.1219 129.483 -1198.3 GPRESSAVG: 2614900 806.524 127.939 -102.884 132.785 381.859 146.163 -56.2859 122.829 -1202.44 ENERGY: 2614900 6373.9451 12230.6116 5048.9606 253.0605 -113303.7086 1033.0516 2.0103 0.0000 35210.2554 -53151.8134 308.4904 -88362.0688 -52963.3674 308.3289 -12307.7835 -107.6738 454933.6343 -4.2924 -4.6852 SMD 2615000 -27.1403 -2.07368 -21.4432 0 -0 46.6341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2615000 WRITING COORDINATES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2615000 -11578.3 -276.047 -115.874 -276.047 -12112.1 417.675 -88.7503 419.204 -12809 GPRESSURE: 2615000 626.506 -160.161 -33.7329 -124.774 245.138 288.055 -27.1513 244.606 -870.9 PRESSAVG: 2615000 818.875 28.5475 -121.803 28.5475 386.909 138.036 -95.9185 135.828 -1067.23 GPRESSAVG: 2615000 816.008 20.2391 -118.631 29.5427 390.42 148.505 -92.2223 130.559 -1056.25 TIMING: 2615000 CPU: 60837.9, 0.0232977/step Wall: 60837.9, 0.0232977/step, 21.9063 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2615000 6393.6068 12145.4954 5020.6472 241.7733 -113339.6995 1100.0506 2.3171 0.0000 35263.0366 -53172.7725 308.9528 -88435.8091 -52988.7914 309.1561 -12166.4728 0.2482 454655.5321 46.1834 50.0606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2615000 SMD 2615100 -27.3565 -2.43977 -21.3827 0 -0 42.3581 PRESSURE: 2615100 -11646.5 -317.974 -30.4585 -317.974 -12037.8 404.605 -22.814 412.319 -13093 GPRESSURE: 2615100 485.993 -141.837 -129.818 -261.136 143.126 9.71324 10.2324 123.337 -1244.97 PRESSAVG: 2615100 641.303 39.7854 -87.6349 39.7854 427.359 170.348 -71.9337 175.928 -1091.35 GPRESSAVG: 2615100 636.289 44.2281 -85.6726 40.4926 429.718 177.915 -74.7139 187.401 -1100.84 ENERGY: 2615100 6320.4336 12225.2810 5047.1759 271.7826 -113311.5849 1009.8185 1.7011 0.0000 35230.9615 -53204.4307 308.6718 -88435.3922 -53016.8771 309.1679 -12259.1224 -205.2822 454979.6491 -7.5631 -11.6103 SMD 2615200 -27.2898 -2.27994 -21.3135 0 -0 37.4871 PRESSURE: 2615200 -11956.5 -431.361 -227.372 -431.361 -12077.4 382.158 -208.044 375.931 -13941.8 GPRESSURE: 2615200 461.226 -293.373 -42.5342 -374.091 170.077 373.496 -177.027 255.67 -1595.87 PRESSAVG: 2615200 769.282 -99.5835 -107.027 -99.5835 395.159 132.194 -98.4338 130.862 -1095.64 GPRESSAVG: 2615200 770.037 -108.825 -102.014 -109.718 401.012 128.171 -96.3251 122.815 -1094.31 ENERGY: 2615200 6455.4643 12154.0917 5026.5675 238.7268 -113391.1664 1026.5007 1.8223 0.0000 35281.4331 -53206.5599 309.1140 -88487.9930 -53020.1720 308.8194 -12658.5487 -321.5208 455297.3408 22.9330 25.5783 SMD 2615300 -27.3309 -2.04233 -20.6972 0 0 -5.40657 PRESSURE: 2615300 -10985 -173.605 -152.564 -173.605 -11834.9 116.527 -125.578 113.264 -12902.9 GPRESSURE: 2615300 1081.84 39.3836 -94.1717 -114.854 700.834 84.058 82.731 154.086 -723.094 PRESSAVG: 2615300 802.524 -118.428 -72.8876 -118.428 424.087 115.03 -46.4891 108.158 -1208.49 GPRESSAVG: 2615300 806.58 -117.344 -79.7546 -114.258 419.221 112.71 -49.3242 113.839 -1203.9 ENERGY: 2615300 6351.3391 12190.2438 5041.4114 218.9411 -113338.1987 1123.2809 2.6202 0.0000 35214.8614 -53195.5008 308.5307 -88410.3622 -53008.9844 308.9434 -11907.6028 353.1942 455272.2797 6.0401 7.3009 SMD 2615400 -27.1137 -2.07849 -20.883 0 -0 7.43505 PRESSURE: 2615400 -11283.5 -183.174 104.254 -183.174 -11842.5 -61.8043 113.732 -53.6349 -13894.5 GPRESSURE: 2615400 889.19 -48.618 71.5312 36.6005 586.797 47.0443 200.501 -108.46 -1408.24 PRESSAVG: 2615400 866.045 -91.215 34.5767 -91.215 412.614 17.7063 52.5649 23.9676 -1303.4 GPRESSAVG: 2615400 857.929 -83.109 32.5741 -88.1595 410.611 14.8677 44.7858 24.4369 -1300.52 ENERGY: 2615400 6488.4169 12216.6855 4958.9524 244.3948 -113504.5692 1209.1856 3.0736 0.0000 35127.5761 -53256.2842 307.7660 -88383.8603 -53068.8925 309.0949 -12340.1907 22.5830 454921.7723 -8.2476 -10.6598 SMD 2615500 -26.9258 -2.08802 -21.3206 0 -0 37.7713 PRESSURE: 2615500 -11402.8 -110.521 -8.29351 -110.521 -12274.3 209.21 -2.00749 213.432 -13293.3 GPRESSURE: 2615500 487.993 21.2884 -216.307 -36.5192 321.896 296.202 3.03798 164.334 -1188.9 PRESSAVG: 2615500 733.188 -51.8779 17.8659 -51.8779 461.707 190.974 26.5671 195.87 -1118.49 GPRESSAVG: 2615500 738.023 -51.7809 19.4623 -56.7182 453.466 191.054 29.1089 200.457 -1127.05 ENERGY: 2615500 6380.0265 12202.8048 5053.0682 236.4270 -113036.2862 901.4447 2.2185 0.0000 35058.6563 -53201.6402 307.1621 -88260.2965 -53014.0774 308.6768 -12323.4716 -126.3386 454652.6854 25.4685 21.4810 SMD 2615600 -27.0786 -1.99386 -21.6004 0 -0 57.142 PRESSURE: 2615600 -11128.6 -192.048 312.801 -192.048 -12252.6 -82.321 315.678 -69.7548 -13932.9 GPRESSURE: 2615600 571.225 -65.7696 328.959 24.0225 166.678 -26.3707 208.826 -150.343 -1889.26 PRESSAVG: 2615600 666.323 -87.8599 -16.3662 -87.8599 552.785 155.987 -12.5937 164.029 -1216.06 GPRESSAVG: 2615600 662.885 -98.5351 -16.5951 -82.5296 561.714 146.553 -4.79344 158.328 -1216.63 ENERGY: 2615600 6487.1639 12230.7207 4995.7577 262.8494 -113229.2833 906.2260 1.9167 0.0000 35184.2084 -53160.4407 308.2622 -88344.6491 -52974.4050 308.2638 -12438.0458 -383.7840 455883.2672 1.0155 2.6576 SMD 2615700 -27.3586 -2.07275 -21.2986 0 -0 36.1023 PRESSURE: 2615700 -10969.2 -79.9334 -286.087 -79.9334 -11399.9 125.521 -275.955 131.911 -12382.2 GPRESSURE: 2615700 1251.27 148.513 41.1202 32.5411 979.41 103.554 -85.8811 -47.6798 -252.675 PRESSAVG: 2615700 695.231 -100.97 -73.5305 -100.97 439.958 61.9785 -71.7406 74.2536 -1269.74 GPRESSAVG: 2615700 707.582 -99.8675 -75.5466 -94.7252 439.09 63.9976 -73.9217 69.8676 -1272.31 ENERGY: 2615700 6381.0719 12251.5366 5042.7766 258.3470 -113721.0658 1365.3047 0.5755 0.0000 35340.9170 -53080.5364 309.6351 -88421.4535 -52896.5580 309.3308 -11583.7592 659.3350 454305.5662 -44.8518 -41.8786 SMD 2615800 -27.268 -2.53786 -20.9377 0 -0 10.956 PRESSURE: 2615800 -12009.8 4.9265 -460.469 4.9265 -12428.2 439.548 -459.439 449.358 -13715.4 GPRESSURE: 2615800 75.4298 10.5662 -231.634 21.4251 36.6772 254.593 -167.033 272.028 -1472.87 PRESSAVG: 2615800 693.323 -47.5067 -113.596 -47.5067 465.325 136.264 -103.401 143.186 -1194.62 GPRESSAVG: 2615800 686.119 -38.7971 -101.932 -35.6253 466.297 135.859 -104.673 149.366 -1184.83 ENERGY: 2615800 6478.0346 12155.4397 5025.5815 252.9141 -113182.1636 1035.3827 0.9637 0.0000 35130.6158 -53103.2315 307.7926 -88233.8474 -52921.5712 309.6176 -12717.8268 -453.5883 456545.2047 -11.9923 -10.8038 SMD 2615900 -27.0684 -2.69017 -20.818 0 -0 2.56907 PRESSURE: 2615900 -11808.6 -28.5305 -433.678 -28.5305 -11946.6 -275.597 -435.191 -275.807 -14188.4 GPRESSURE: 2615900 404.324 -8.91503 -23.165 119.883 346.092 -100.972 -168.711 -154.663 -1944.13 PRESSAVG: 2615900 829.5 -159.917 -116.38 -159.917 448.916 54.8589 -116.274 58.4187 -1175.84 GPRESSAVG: 2615900 835.035 -157.045 -122.391 -177.639 443.932 63.9583 -118.246 62.1918 -1186.89 ENERGY: 2615900 6433.2971 12334.4814 5031.8655 248.6528 -113289.9467 989.0241 1.7254 0.0000 35141.5163 -53109.3842 307.8881 -88250.9005 -52925.7935 308.7556 -12647.8837 -397.9045 455349.2682 34.1905 30.6923 SMD 2616000 -27.0544 -2.12891 -21.442 0 -0 45.8559 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2616000 -11435.1 -149.633 -242.952 -149.633 -11495.7 -160.82 -254.808 -156.425 -12871.8 GPRESSURE: 2616000 1031.82 -13.6065 -59.6285 -90.6749 947.235 -139.801 -125.801 -164.413 -777.375 PRESSAVG: 2616000 772.433 -20.4429 -42.3116 -20.4429 501.307 57.5165 -48.9324 60.0351 -1285.08 GPRESSAVG: 2616000 770.73 -16.3744 -49.7393 -20.5077 501.677 52.5978 -39.2339 52.4626 -1279.41 TIMING: 2616000 CPU: 60861.2, 0.0233347/step Wall: 60861.2, 0.0233347/step, 21.9346 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2616000 6316.5132 12236.6038 5028.7975 240.4192 -113468.6580 1240.4534 1.9256 0.0000 35249.0367 -53154.9086 308.8301 -88403.9453 -52965.6702 308.6794 -11934.1770 400.5607 455503.3628 -3.7801 -2.3345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2616000 WRITING COORDINATES TO DCD FILE AT STEP 2616000 WRITING COORDINATES TO RESTART FILE AT STEP 2616000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2616000 FINISHED WRITING RESTART VELOCITIES SMD 2616100 -26.8691 -1.64801 -22.0331 0 -0 86.853 PRESSURE: 2616100 -11137.4 221.564 -42.0515 221.564 -11420.1 -130.71 -69.685 -125.758 -12684.1 GPRESSURE: 2616100 1040.65 123.037 -92.0372 127.814 782.549 -149.832 -8.75797 1.34281 -497.143 PRESSAVG: 2616100 591.25 -29.1155 53.7719 -29.1155 511.657 82.8738 30.3349 89.6208 -1230.19 GPRESSAVG: 2616100 585.835 -45.8603 53.7866 -17.5199 523.08 86.4734 25.7242 94.2007 -1227.99 ENERGY: 2616100 6361.4703 12251.3942 5014.5632 251.6635 -113358.9866 1204.7815 1.7489 0.0000 35108.5733 -53164.7917 307.5995 -88273.3650 -52978.5377 308.5086 -11747.1836 442.0201 454533.9131 -42.4269 -39.6905 SMD 2616200 -27.0896 -1.50182 -21.5243 0 -0 51.4386 PRESSURE: 2616200 -11003.7 141.803 -63.253 141.803 -11557 189.885 -65.8551 179.785 -13020.9 GPRESSURE: 2616200 1020.25 -2.79314 7.52179 90.4272 864.174 -42.2435 -67.8293 67.6837 -751.054 PRESSAVG: 2616200 674.353 77.381 40.3997 77.381 398.859 91.9185 31.1514 88.5011 -980.338 GPRESSAVG: 2616200 670.48 88.9918 40.8246 62.9591 393.307 83.0657 25.2913 83.0688 -984.264 ENERGY: 2616200 6396.6129 12251.5947 4951.5882 243.9076 -113069.0642 849.9117 0.4971 0.0000 35151.6559 -53223.2961 307.9769 -88374.9520 -53038.1410 308.5060 -11860.5616 377.7913 455743.2696 30.9578 26.5076 LDB: ============= START OF LOAD BALANCING ============== 60910.4 LDB: ============== END OF LOAD BALANCING =============== 60910.4 SMD 2616300 -27.2457 -1.78873 -20.8779 0 -0 6.45464 PRESSURE: 2616300 -12044.3 -71.0065 154.221 -71.0065 -11819.5 57.8422 169.021 39.223 -13259.5 GPRESSURE: 2616300 589.524 61.3606 125.354 44.7634 458.205 -17.304 -85.6843 -15.6737 -1327.56 PRESSAVG: 2616300 671.312 -33.1253 30.6193 -33.1253 477.622 -2.291 30.6112 -13.5296 -1169.41 GPRESSAVG: 2616300 680.424 -39.0287 18.0396 -30.9144 471.099 6.04641 40.113 -11.212 -1172.72 ENERGY: 2616300 6421.6274 12341.0457 4998.6729 257.3397 -113527.8016 1165.4331 1.0790 0.0000 35093.6989 -53248.9048 307.4692 -88342.6037 -53064.2051 308.7846 -12374.4108 -93.2756 454524.6844 -6.8257 -7.0656 LDB: ============= START OF LOAD BALANCING ============== 60912.7 LDB: TIME 60912.7 LOAD: AVG 1.52836 MAX 1.59468 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24715 LDB: TIME 60912.7 LOAD: AVG 1.52836 MAX 1.59468 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24715 LDB: ============== END OF LOAD BALANCING =============== 60912.7 SMD 2616400 -26.9564 -2.44988 -20.7777 0 0 -0.573436 PRESSURE: 2616400 -12036.1 38.0027 -154.852 38.0027 -11490.7 342.574 -133.096 323.155 -13442.2 GPRESSURE: 2616400 291.854 141.84 -143.695 -26.7891 633.223 172.924 -1.19992 58.985 -1408.61 PRESSAVG: 2616400 553.919 -22.494 -44.5665 -22.494 564.183 109.951 -28.4271 94.773 -1130.37 GPRESSAVG: 2616400 553.104 -31.0205 -35.5374 -14.2209 565.759 96.9397 -31.4138 90.299 -1132.77 ENERGY: 2616400 6392.0075 12188.5881 5024.1290 278.4399 -113205.3231 1009.1908 1.6446 0.0000 35086.8830 -53224.4402 307.4094 -88311.3232 -53040.5095 308.3842 -12322.9800 -161.1771 455340.9153 -4.0897 -4.6349 SMD 2616500 -27.0564 -2.33956 -21.1879 0 -0 27.8553 PRESSURE: 2616500 -11253.3 -64.8859 -54.6641 -64.8859 -12343.5 215.794 -50.3763 210.469 -13402.1 GPRESSURE: 2616500 869.247 -8.03445 4.63922 3.91973 261.464 170.029 70.5116 76.0312 -1087.78 PRESSAVG: 2616500 735.016 14.14 -27.2141 14.14 566.414 44.533 -15.1778 34.7078 -1249.13 GPRESSAVG: 2616500 732.838 21.0104 -25.0924 15.2928 560.218 46.0544 -17.3931 44.0928 -1243.38 ENERGY: 2616500 6318.2622 12182.4759 5059.3856 256.6016 -113561.3298 1359.6882 0.5522 0.0000 35132.2811 -53252.0830 307.8072 -88384.3640 -53068.4823 308.3510 -12332.9762 14.3095 454760.4370 17.4339 16.5598 SMD 2616600 -26.7181 -2.55612 -21.1278 0 -0 23.6088 PRESSURE: 2616600 -11965.9 -132.996 -11.0018 -132.996 -11972.2 96.1414 -7.95246 89.3545 -13144.7 GPRESSURE: 2616600 534.565 -55.2263 -31.4975 -12.7848 192.335 -25.361 2.47958 -15.9952 -937.11 PRESSAVG: 2616600 632.922 -96.1662 -37.5785 -96.1662 400.316 75.411 -33.8076 68.3144 -1190.39 GPRESSAVG: 2616600 636.243 -89.7253 -46.5844 -105.725 401.02 79.9622 -31.2754 66.1439 -1188.8 ENERGY: 2616600 6317.0356 12182.7120 5033.4312 245.5504 -113361.3051 1187.7196 0.8331 0.0000 35117.5972 -53276.4261 307.6785 -88394.0233 -53092.3449 307.8193 -12360.9326 -70.0700 455376.0434 -52.3836 -50.5108 SMD 2616700 -27.1622 -2.84551 -21.2143 0 -0 29.5519 PRESSURE: 2616700 -11321.3 -49.7318 43.0184 -49.7318 -11796.7 359.226 35.4468 356.098 -12566.5 GPRESSURE: 2616700 1149.08 25.7054 -113.222 8.39347 480.983 198.493 -37.9009 -138.296 -597.344 PRESSAVG: 2616700 727.815 -23.0835 22.7248 -23.0835 324.18 134.736 19.8186 129.029 -1012.52 GPRESSAVG: 2616700 726.294 -18.3716 19.998 -17.8256 336.114 135.941 23.6365 131.247 -1024.03 ENERGY: 2616700 6426.4459 12075.7364 4994.8542 252.9909 -113417.2331 1177.7130 1.1890 0.0000 35164.2818 -53324.0218 308.0876 -88488.3036 -53139.3252 308.0490 -11894.8535 344.2400 454213.1631 13.1571 12.7923 SMD 2616800 -27.3283 -3.05702 -20.9014 0 -0 7.7369 PRESSURE: 2616800 -11362 -373.643 214.169 -373.643 -11643.6 161.809 210.023 164.867 -13704.8 GPRESSURE: 2616800 730.549 -216.459 64.8562 -348.496 522.066 24.8507 -3.59103 80.3558 -1638.87 PRESSAVG: 2616800 846.388 -40.2347 124.091 -40.2347 333.037 -15.2785 117.357 -14.4112 -1153.35 GPRESSAVG: 2616800 845.19 -45.8171 136.941 -39.6288 325.961 -17.4274 102.975 -17.6714 -1147.21 ENERGY: 2616800 6383.7542 12218.1430 5048.2419 256.1283 -113156.7041 876.0309 1.3110 0.0000 35119.4347 -53253.6599 307.6946 -88373.0946 -53075.1390 307.9455 -12236.7898 -128.7527 454713.0083 8.6923 7.9799 SMD 2616900 -26.9953 -3.16321 -20.873 0 -0 5.69808 PRESSURE: 2616900 -11256.8 -184.337 231.508 -184.337 -11536.6 -398.609 222.413 -388.417 -12505.5 GPRESSURE: 2616900 787.564 -64.8577 157.106 -36.3812 613.901 -217.063 223.917 -134.068 -718.414 PRESSAVG: 2616900 766.519 -69.8303 62.1437 -69.8303 293.527 47.9976 57.3383 55.7473 -1136.77 GPRESSAVG: 2616900 769.415 -65.9814 61.5353 -75.4898 297.064 48.7064 72.3751 64.1128 -1139.53 ENERGY: 2616900 6274.9241 12270.6696 5008.3253 235.3554 -113067.4070 945.4797 1.5673 0.0000 35183.0438 -53148.0418 308.2519 -88331.0856 -52957.0101 308.6532 -11766.2989 227.6836 455560.4303 -25.5758 -24.3518 SMD 2617000 -26.5957 -3.08332 -21.4279 0 -0 44.1794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2617000 -11349.9 -8.88572 147.409 -8.88572 -12080.9 16.3056 142.108 32.5783 -13137.1 GPRESSURE: 2617000 516.724 237.992 -1.14915 180.825 350.703 91.836 -58.7659 -17.0423 -1258.85 PRESSAVG: 2617000 796.421 -64.1545 110 -64.1545 460.444 26.3701 101.36 39.3353 -1128.77 GPRESSAVG: 2617000 801.425 -61.8677 109.659 -60.2041 453.155 30.0883 89.7895 34.46 -1125.9 TIMING: 2617000 CPU: 60884.7, 0.023476/step Wall: 60884.7, 0.023476/step, 22.0609 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2617000 6291.1662 12175.7565 5031.0351 278.8601 -113390.5633 1094.8857 2.0338 0.0000 35362.1635 -53154.6624 309.8213 -88516.8259 -52964.0667 308.7859 -12189.3185 -130.4732 455712.1175 42.6994 42.8936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2617000 WRITING COORDINATES TO DCD FILE AT STEP 2617000 WRITING COORDINATES TO RESTART FILE AT STEP 2617000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2617000 FINISHED WRITING RESTART VELOCITIES SMD 2617100 -26.6516 -2.68944 -21.2558 0 -0 32.1563 PRESSURE: 2617100 -10946.8 -117.499 -397.229 -117.499 -12243.3 -363.169 -392.877 -349.67 -12700.5 GPRESSURE: 2617100 1232 -101.3 -141.143 -108.926 578.419 -128.413 -111.661 -294.108 -755.216 PRESSAVG: 2617100 805.524 -55.3361 11.7443 -55.3361 272.755 43.8505 13.2172 61.6492 -1177.51 GPRESSAVG: 2617100 803.6 -67.6893 6.48331 -55.9817 279.871 51.8565 17.4238 60.6162 -1177.16 ENERGY: 2617100 6356.9770 12166.9334 5036.4306 245.9614 -113594.0917 1369.6494 2.4679 0.0000 35306.2498 -53109.4223 309.3314 -88415.6721 -52920.3318 308.3957 -11963.5304 351.7340 455370.9020 -33.0759 -31.2279 SMD 2617200 -26.8842 -2.75379 -20.8427 0 -0 3.38404 PRESSURE: 2617200 -11773.9 -73.8689 37.5028 -73.8689 -11884.5 376.53 44.7265 372.97 -13503.8 GPRESSURE: 2617200 612.558 36.9493 147.528 -139.134 471.527 337.984 266.486 308.698 -1343.78 PRESSAVG: 2617200 782.869 -44.2835 82.7265 -44.2835 339.693 46.0341 89.2558 46.5788 -1165.04 GPRESSAVG: 2617200 786.405 -34.6571 83.8779 -43.139 332.736 31.5347 103.019 49.7147 -1162 ENERGY: 2617200 6376.8642 12258.5624 5025.4137 249.0764 -113396.7832 1246.9713 2.7500 0.0000 35284.8118 -52952.3334 309.1436 -88237.1452 -52765.0357 309.3062 -12387.3684 -86.5662 454694.7492 -14.1603 -14.2877 SMD 2617300 -26.66 -2.80943 -20.7771 0 0 -1.24442 PRESSURE: 2617300 -11593.1 13.1782 93.1503 13.1782 -12307.8 159.603 102.269 159.873 -13358.4 GPRESSURE: 2617300 727.257 18.9493 181.464 159.079 86.8392 -63.7661 103.96 133.92 -1225.17 PRESSAVG: 2617300 744.391 -22.3227 123.526 -22.3227 544.731 180.725 131.258 177.557 -1131.56 GPRESSAVG: 2617300 744.486 -22.0048 129.745 -24.5136 539.546 185.631 113.048 171.861 -1132.87 ENERGY: 2617300 6286.8675 12331.3040 5058.6273 260.8981 -113124.0104 1056.6157 2.9623 0.0000 35196.5014 -52930.2340 308.3699 -88126.7355 -52742.1709 309.7004 -12419.7795 -137.0260 455435.4262 52.5206 50.3872 SMD 2617400 -27.186 -2.19732 -21.1777 0 -0 26.5222 PRESSURE: 2617400 -10901.3 -206.369 0.183866 -206.369 -11692.8 505.5 -1.85806 507.264 -12362.4 GPRESSURE: 2617400 1274.38 -63.8567 102.895 -20.5299 974.079 237.889 53.3411 309.205 -373.185 PRESSAVG: 2617400 676.383 -57.6965 47.4499 -57.6965 550.167 198.724 51.1686 201.159 -1210.04 GPRESSAVG: 2617400 666.093 -55.3001 45.23 -57.6881 562.646 201.251 58.1418 210.643 -1211.9 ENERGY: 2617400 6296.9368 12225.7088 4971.4585 248.0786 -113467.1740 1390.6901 1.4955 0.0000 35297.3567 -53035.4491 309.2535 -88332.8058 -52845.5079 308.9761 -11652.1613 625.0902 455855.9338 5.5029 5.6128 SMD 2617500 -27.5672 -1.81686 -21.6981 0 -0 62.6093 PRESSURE: 2617500 -11023.5 230.83 37.3719 230.83 -12181.6 227.226 122.222 184.638 -13266.1 GPRESSURE: 2617500 969.704 260.52 -4.33033 96.0477 17.4654 71.37 197.479 -33.2104 -1193.37 PRESSAVG: 2617500 600.935 -48.4419 -15.4739 -48.4419 477.668 159.7 10.578 148.683 -1076.77 GPRESSAVG: 2617500 606.334 -47.6054 -17.1433 -54.6733 472.596 155.596 6.64837 149.686 -1080.82 ENERGY: 2617500 6398.6485 12235.7585 4989.7250 254.8161 -113306.8220 1188.8322 2.3287 0.0000 35303.9805 -52932.7324 309.3115 -88236.7129 -52743.1724 309.8253 -12157.0951 -68.7326 457151.6564 0.6092 -0.6300 SMD 2617600 -26.9857 -1.6556 -21.4851 0 -0 47.7374 PRESSURE: 2617600 -11645.1 197.299 178.539 197.299 -11807.8 331.345 195.238 323.688 -12796.7 GPRESSURE: 2617600 568.478 21.8065 -60.1003 140.05 277.929 181.852 19.2389 238.582 -811.312 PRESSAVG: 2617600 660.591 -96.4358 14.0325 -96.4358 408.566 259.598 38.7078 242.802 -1091.45 GPRESSAVG: 2617600 660.397 -112.519 18.7495 -88.5979 413.203 258.29 44.7628 233.233 -1095.66 ENERGY: 2617600 6306.7765 12323.1206 4950.8746 241.2122 -113486.9187 1381.9159 1.8969 0.0000 35338.9349 -52942.1872 309.6178 -88281.1221 -52751.4366 309.9480 -12083.2255 11.6982 457261.0390 -7.4313 -7.3539 SMD 2617700 -27.4322 -1.8497 -21.4211 0 -0 43.2249 PRESSURE: 2617700 -11542 -22.9356 128.183 -22.9356 -11716.9 8.25584 173.495 -16.2977 -12648.6 GPRESSURE: 2617700 677.533 144.104 157.638 -94.953 612.374 -18.1235 99.6878 -40.2529 -768.74 PRESSAVG: 2617700 636.82 -80.3512 -43.7513 -80.3512 389.409 134.443 -22.4767 122.26 -1080.36 GPRESSAVG: 2617700 634.519 -73.8856 -43.9049 -89.0028 386.949 135.201 -31.1368 123.583 -1075.74 ENERGY: 2617700 6361.4181 12247.0270 5032.5009 236.6439 -113190.8183 1060.1619 1.6776 0.0000 35292.1051 -52959.2839 309.2075 -88251.3889 -52771.5418 309.0357 -11969.1672 173.7223 456921.8215 -18.0429 -18.0921 SMD 2617800 -27.1472 -2.24111 -21.1273 0 -0 22.7394 PRESSURE: 2617800 -11732 -186.642 373.085 -186.642 -12438.5 69.6819 383.696 59.2021 -13489.9 GPRESSURE: 2617800 623.182 -270.667 206.79 -201.656 97.3145 -76.0071 243.947 172.474 -1467.75 PRESSAVG: 2617800 635.045 -91.9922 -104.594 -91.9922 477.465 124.006 -87.1116 111.118 -1107.71 GPRESSAVG: 2617800 626.252 -90.1825 -97.3936 -79.4035 475.089 119.193 -80.2567 124.99 -1104.73 ENERGY: 2617800 6415.6755 12254.3618 4986.5145 256.0734 -113308.6329 1162.4328 1.5202 0.0000 35304.2667 -52927.7880 309.3140 -88232.0548 -52747.2145 309.8569 -12553.4615 -249.0844 456584.4385 1.6005 -1.1299 SMD 2617900 -27.5024 -2.65872 -20.5524 0 0 -17.2758 PRESSURE: 2617900 -11407.6 57.9166 -66.0436 57.9166 -11796.8 96.549 -51.1917 80.258 -12856 GPRESSURE: 2617900 648.295 -130.088 4.79912 -128.414 641.937 39.8196 11.2383 122.47 -1195.51 PRESSAVG: 2617900 580.79 -37.4721 -33.9629 -37.4721 546.772 128.614 -18.8478 114.745 -1091.13 GPRESSAVG: 2617900 580.515 -31.4555 -30.955 -55.8245 549.323 135.481 -25.4348 100.133 -1090.19 ENERGY: 2617900 6446.4055 12221.1215 5019.8791 243.6299 -113407.0200 1231.5242 2.0137 0.0000 35185.7124 -53056.7336 308.2753 -88242.4460 -52871.2619 309.3993 -12020.1321 31.5742 456329.7012 12.1457 13.2167 SMD 2618000 -27.226 -2.46847 -20.5816 0 0 -15.3134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2618000 -11239.3 -160.91 -20.11 -160.91 -11539.5 -229.695 -15.5992 -240.59 -12875.2 GPRESSURE: 2618000 713.76 -140.809 -36.8866 -9.9071 503.254 -162.825 -28.7054 -252.261 -1072.28 PRESSAVG: 2618000 473.761 -50.9427 -16.9887 -50.9427 624.83 134.599 -9.30228 121.332 -1126.13 GPRESSAVG: 2618000 484.381 -48.4555 -32.2373 -41.2931 621.076 130.567 -2.41255 127.153 -1131.4 TIMING: 2618000 CPU: 60907.9, 0.0232/step Wall: 60907.9, 0.0232/step, 21.7951 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2618000 6383.1385 12198.2462 5035.9558 264.4739 -113767.0725 1463.5065 1.6068 0.0000 35262.6603 -53157.4845 308.9495 -88420.1448 -52966.5770 309.4592 -11884.6746 48.2435 455602.1055 -9.1788 -8.6476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2618000 WRITING COORDINATES TO DCD FILE AT STEP 2618000 WRITING COORDINATES TO RESTART FILE AT STEP 2618000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2618000 FINISHED WRITING RESTART VELOCITIES SMD 2618100 -27.4018 -1.88097 -20.872 0 -0 4.79288 PRESSURE: 2618100 -11855.8 -270.729 -36.6273 -270.729 -12077.1 155.679 -10.0596 134.513 -13085.7 GPRESSURE: 2618100 73.8964 -238.133 57.4697 -266.296 169.206 15.6615 -8.40563 310.721 -1079.05 PRESSAVG: 2618100 532.039 -179.957 20.7614 -179.957 583.19 85.889 30.9024 72.0775 -1009.3 GPRESSAVG: 2618100 533.107 -187.347 25.4725 -185.651 589.486 87.2203 34.1156 71.304 -1008.54 ENERGY: 2618100 6294.4409 12234.4488 5020.7619 250.0401 -113427.3327 1336.9330 0.8613 0.0000 35134.7694 -53155.0773 307.8290 -88289.8467 -52965.8912 308.0875 -12339.5474 -278.6484 456378.7308 35.3111 38.0181 SMD 2618200 -27.2932 -2.09951 -21.0654 0 -0 18.1586 PRESSURE: 2618200 -11897.6 -52.9925 -64.932 -52.9925 -11203.4 -102.263 -59.753 -107.511 -13582.7 GPRESSURE: 2618200 345.648 221.091 -209.251 -29.9307 698.009 -2.82062 -111.787 100.849 -1494.15 PRESSAVG: 2618200 416.159 -158.316 36.7424 -158.316 580.451 192.917 43.6379 180.653 -999.278 GPRESSAVG: 2618200 427.678 -160.065 30.0888 -147.62 566.838 199.409 33.3341 173.984 -991.258 ENERGY: 2618200 6398.4865 12126.6275 5043.2461 240.9561 -113232.2374 1099.6176 0.7766 0.0000 35214.5010 -53108.0261 308.5276 -88322.5270 -52915.3019 308.6956 -12227.9092 -150.1628 456226.3327 -0.8895 1.0862 SMD 2618300 -27.3555 -2.14102 -20.9618 0 -0 10.8911 PRESSURE: 2618300 -11071.8 -385.911 -165.918 -385.911 -10407.4 405.967 -156.77 401.631 -12677.8 GPRESSURE: 2618300 1325.56 -305.64 -215.876 -451.429 1408.29 381.529 -85.9107 307.871 -548.662 PRESSAVG: 2618300 482.454 -99.4399 -28.3354 -99.4399 632.039 247.378 -14.2747 241.582 -1119.64 GPRESSAVG: 2618300 482.794 -91.9958 -20.4537 -100.118 634.827 246.269 -11.0479 248.448 -1122.63 ENERGY: 2618300 6391.5615 12283.5493 5008.3849 239.3881 -113540.5741 1470.7045 0.2012 0.0000 35190.0257 -52956.7589 308.3131 -88146.7846 -52768.4098 308.4000 -11385.6623 728.3947 455233.2488 -1.7158 -1.6695 SMD 2618400 -27.3833 -2.04699 -20.7743 0 0 -2.20268 PRESSURE: 2618400 -12352.1 39.1779 95.7871 39.1779 -11753.5 321.627 107.117 317.736 -13045.2 GPRESSURE: 2618400 282.305 -82.8594 364.998 59.0232 478.828 220.937 126.014 238.705 -894.891 PRESSAVG: 2618400 548.691 -160.299 36.5164 -160.299 587.451 114.21 48.8933 109.728 -1119.84 GPRESSAVG: 2618400 538.665 -152.893 37.934 -163.485 600.339 102.074 52.0666 114.122 -1117.37 ENERGY: 2618400 6363.1583 12281.3619 4995.3767 231.8597 -113083.2736 1095.0881 0.9928 0.0000 35176.4978 -52938.9382 308.1946 -88115.4360 -52742.7986 309.1264 -12383.6117 -44.5860 457209.3042 5.4326 7.2118 SMD 2618500 -27.1333 -1.82589 -20.9628 0 -0 10.8283 PRESSURE: 2618500 -12337.5 55.9325 283.291 55.9325 -12070.9 42.9073 305.927 30.5701 -13557.3 GPRESSURE: 2618500 393.485 -10.8093 286.593 190.102 271.62 -7.04841 293.578 167.485 -1297.19 PRESSAVG: 2618500 544.528 -103.05 -46.7688 -103.05 641.06 218.139 -29.0801 209.441 -1083.23 GPRESSAVG: 2618500 539.356 -119.269 -54.0374 -111.217 632.205 228.568 -25.383 202.116 -1083.65 ENERGY: 2618500 6408.7654 12232.5498 4963.0364 242.0978 -113053.3588 1227.8412 1.2837 0.0000 35065.7677 -52912.0167 307.2244 -87977.7844 -52732.1390 308.4287 -12655.2611 -210.6954 457445.7347 34.1199 29.3032 SMD 2618600 -27.153 -2.11703 -21.3783 0 -0 39.6219 PRESSURE: 2618600 -11921.8 95.9472 -97.8102 95.9472 -11314.6 193.037 -98.3768 180.948 -12716.9 GPRESSURE: 2618600 738.575 103.362 -125.234 229.699 941.999 70.2284 91.8271 47.5356 -565.306 PRESSAVG: 2618600 601.186 -40.3237 -21.4165 -40.3237 615.605 171.173 -13.0634 160.613 -1165.43 GPRESSAVG: 2618600 600.671 -28.8698 -27.093 -30.6165 609.614 167.299 -22.7153 155.564 -1161.62 ENERGY: 2618600 6372.5968 12274.7010 4953.7755 269.0690 -113476.1329 1446.7132 2.9533 0.0000 35229.5097 -52926.8143 308.6591 -88156.3240 -52739.7174 308.5765 -11984.4223 371.7558 456056.8099 17.1199 16.2224 SMD 2618700 -27.1922 -2.08662 -21.3162 0 -0 35.2419 PRESSURE: 2618700 -11796.9 -263.359 131.954 -263.359 -11399.6 106.492 129.141 95.0051 -12415.5 GPRESSURE: 2618700 539.495 -209.863 -188.275 -351.943 645.287 82.6972 205.749 30.7647 -796.185 PRESSAVG: 2618700 490.663 -27.3296 115.02 -27.3296 612.178 53.4972 113.686 41.118 -1100.25 GPRESSAVG: 2618700 485.976 -34.755 120.604 -22.6734 611.886 42.7182 119.198 46.1831 -1109.79 ENERGY: 2618700 6441.7113 12240.5022 5000.1918 234.0314 -113195.9836 1291.9902 2.3196 0.0000 35037.2830 -52947.9540 306.9749 -87985.2370 -52770.3989 308.6156 -11870.7118 129.5324 456660.1552 0.8636 -3.9754 SMD 2618800 -27.0629 -2.24784 -21.1875 0 -0 26.2281 PRESSURE: 2618800 -11596 -190.567 120.312 -190.567 -11170.5 -293.431 117.588 -299.507 -12587.5 GPRESSURE: 2618800 454.055 -104.978 -33.1646 -113.69 840.296 -241.171 -73.9893 -142.078 -1044.23 PRESSAVG: 2618800 562.062 -163.734 40.0717 -163.734 710.793 -25.4562 40.3316 -36.3597 -1178.8 GPRESSAVG: 2618800 562.276 -167.279 31.8582 -169.215 723.177 -10.9002 42.4875 -36.4255 -1176.29 ENERGY: 2618800 6344.9853 12203.4159 5029.8698 265.3670 -113506.3325 1329.9150 1.9785 0.0000 35324.3464 -53006.4545 309.4900 -88330.8009 -52814.6840 308.7647 -11784.6661 83.3737 455789.4839 31.3501 36.3892 SMD 2618900 -26.9109 -2.18639 -21.1 0 -0 20.0817 PRESSURE: 2618900 -11800.7 -342.106 22.1865 -342.106 -11742.4 -319.273 41.4653 -326.348 -12899.9 GPRESSURE: 2618900 295.033 109.687 8.44464 19.8284 387.129 -18.154 -34.1955 -52.3689 -1054.04 PRESSAVG: 2618900 520.631 14.5948 25.057 14.5948 583.771 -118.2 34.972 -124.234 -1126.12 GPRESSAVG: 2618900 528.287 13.7034 40.1739 15.8444 584.205 -114.978 31.0524 -114.475 -1124.95 ENERGY: 2618900 6356.7944 12186.2315 5075.4496 240.7436 -113346.8123 1120.8052 3.2460 0.0000 35324.4527 -53039.0893 309.4909 -88363.5420 -52850.0023 309.6597 -12147.6567 -123.9583 457043.9270 -7.2408 -4.1542 SMD 2619000 -27.1041 -1.96287 -21.0726 0 -0 18.1035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2619000 -11722.8 -446.308 -85.5394 -446.308 -11365.1 -306.396 -67.6955 -320.09 -13271.2 GPRESSURE: 2619000 370.236 -291.939 -5.99233 -299.755 938.012 -9.2273 111.285 -72.4944 -1002.4 PRESSAVG: 2619000 609.715 -57.074 23.5818 -57.074 442.314 -126.512 38.3955 -135.109 -1101.41 GPRESSAVG: 2619000 615.955 -47.6363 21.6097 -57.2216 440.806 -129.372 41.9632 -139.459 -1103.79 TIMING: 2619000 CPU: 60931.3, 0.0234064/step Wall: 60931.3, 0.0234064/step, 21.9825 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2619000 6415.8299 12212.3648 4976.3359 225.8349 -113433.4033 1331.5443 2.4399 0.0000 35251.3499 -53017.7037 308.8504 -88269.0536 -52829.1041 309.3030 -12119.6978 101.9479 455179.8384 -16.4610 -15.6766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2619000 WRITING COORDINATES TO DCD FILE AT STEP 2619000 WRITING COORDINATES TO RESTART FILE AT STEP 2619000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2619000 FINISHED WRITING RESTART VELOCITIES SMD 2619100 -27.3151 -1.7428 -21.2849 0 -0 32.7897 PRESSURE: 2619100 -11411.4 77.6934 39.2902 77.6934 -11454.1 -472.202 63.9575 -495.385 -13517.4 GPRESSURE: 2619100 705.918 -66.241 -20.0257 34.3503 972.261 -231.283 50.7907 9.72888 -1257.48 PRESSAVG: 2619100 606.503 -49.1281 1.17369 -49.1281 658.262 -54.5281 19.6779 -75.4372 -1181.56 GPRESSAVG: 2619100 601.693 -54.5218 1.48309 -53.7669 657.59 -47.384 21.014 -75.5312 -1170.01 ENERGY: 2619100 6370.4984 12282.4944 5024.3450 244.1666 -113372.3727 1096.5781 2.0155 0.0000 35241.0613 -53111.2136 308.7603 -88352.2748 -52917.4550 309.3478 -12127.6124 140.2325 454966.5311 27.7366 29.7575 SMD 2619200 -27.3106 -1.66785 -21.6104 0 -0 55.3301 PRESSURE: 2619200 -11909.4 356.203 55.7893 356.203 -12186 -455.655 84.4051 -476.34 -13179.2 GPRESSURE: 2619200 272.164 139.33 124.376 193.237 512.141 -375.013 61.7524 -258.745 -1092.12 PRESSAVG: 2619200 503.528 26.6841 34.4642 26.6841 542.767 -22.7056 47.1762 -36.945 -1099.65 GPRESSAVG: 2619200 505.109 19.7336 26.8161 35.6169 543.587 -29.255 40.1545 -34.3024 -1101.79 ENERGY: 2619200 6402.0962 12152.8138 4944.4511 242.5965 -112844.7255 878.7959 2.5865 0.0000 35191.1906 -53030.1949 308.3233 -88221.3855 -52842.9391 309.0568 -12424.8670 -102.6063 455461.2258 -17.7842 -17.6979 SMD 2619300 -27.1729 -2.031 -21.6103 0 -0 55.2544 PRESSURE: 2619300 -11958 382.145 -107.23 382.145 -12116.5 26.4944 -96.1029 20.1494 -13291.9 GPRESSURE: 2619300 391.886 45.4343 9.25223 305.839 447.165 160.943 8.30821 169.522 -1162.35 PRESSAVG: 2619300 627.25 53.1316 82.1071 53.1316 566.029 -43.3414 96.4673 -53.4371 -1113.56 GPRESSAVG: 2619300 623.459 73.8436 95.0355 47.9034 566.729 -37.5767 98.0102 -61.4442 -1116.62 ENERGY: 2619300 6471.5942 12154.5880 4999.7866 267.4844 -113195.8564 969.5903 2.3136 0.0000 35271.8208 -53058.6785 309.0298 -88330.4993 -52871.0616 309.2647 -12455.4863 -107.7648 454268.4266 26.5738 24.5233 SMD 2619400 -27.5223 -2.31504 -21.4199 0 -0 41.9603 PRESSURE: 2619400 -11598.5 235.782 -496.393 235.782 -11701.6 -381.221 -473.785 -390.012 -13086.3 GPRESSURE: 2619400 692.547 -8.55981 -321.674 9.21779 752.339 -210.189 -251.985 -335.923 -1087.29 PRESSAVG: 2619400 700.924 89.6115 44.6732 89.6115 468.722 -24.908 61.3079 -32.7325 -1183.58 GPRESSAVG: 2619400 697.844 83.99 33.0772 88.128 459.546 -40.7573 63.1644 -37.3116 -1188.78 ENERGY: 2619400 6392.8000 12093.1308 5016.9082 248.3350 -113103.6821 1078.8679 2.4061 0.0000 35205.0766 -53066.1575 308.4450 -88271.2340 -52888.0075 309.1379 -12128.7764 119.1975 454871.5518 -4.6449 -10.4640 SMD 2619500 -27.3541 -2.45469 -21.456 0 -0 44.3949 PRESSURE: 2619500 -11362.3 19.9873 -209.273 19.9873 -11510.3 -195.122 -184.731 -193.747 -12830.1 GPRESSURE: 2619500 896.802 -114.823 -4.73373 -169.025 821.391 -131.886 -115.804 20.8437 -1049.64 PRESSAVG: 2619500 544.989 99.573 35.4755 99.573 513.701 -86.927 60.6434 -93.5179 -1112.24 GPRESSAVG: 2619500 547.472 89.0061 40.7807 102.388 518.057 -86.2113 64.7547 -86.9918 -1109.46 ENERGY: 2619500 6370.2557 12172.1324 5022.1558 242.3918 -113399.3940 1310.2225 2.2932 0.0000 35255.3669 -53024.5757 308.8856 -88279.9427 -52847.4842 308.9586 -11900.8873 222.8508 454778.4237 -17.8493 -14.6442 SMD 2619600 -27.6613 -2.53207 -21.5846 0 -0 53.2632 PRESSURE: 2619600 -11510.7 67.7465 -9.83552 67.7465 -11350.5 -152.423 7.23373 -161.26 -13191.5 GPRESSURE: 2619600 730.423 -7.54964 -49.7476 239.13 702.222 5.2342 -117.437 39.7758 -1319.88 PRESSAVG: 2619600 669.293 57.8647 84.7185 57.8647 614.39 0.467537 108.894 -2.60377 -1205.38 GPRESSAVG: 2619600 669.691 63.786 86.0647 53.9598 618.143 6.05236 108.041 7.93764 -1203.78 ENERGY: 2619600 6362.3549 12182.3312 5012.2914 247.1128 -113391.0270 1220.0266 1.8321 0.0000 35469.7023 -52895.3756 310.7635 -88365.0779 -52698.6213 309.6826 -12017.5782 37.5876 454955.3371 26.0995 28.0194 SMD 2619700 -27.3372 -2.68296 -21.5393 0 -0 50.048 PRESSURE: 2619700 -11208.8 51.5883 370.816 51.5883 -11699.5 -97.9415 386.322 -89.4319 -13353.6 GPRESSURE: 2619700 949.723 51.4543 210.163 -7.82476 316.277 150.267 310.409 -2.31493 -1247.13 PRESSAVG: 2619700 680.291 48.5557 -1.24604 48.5557 433.464 -8.59073 8.03253 -9.89199 -1041.41 GPRESSAVG: 2619700 677.026 46.0527 -8.20521 44.996 435.811 -1.61478 8.20987 -14.2824 -1042.35 ENERGY: 2619700 6368.4252 12285.7849 5009.7852 250.5951 -113122.2097 1124.7584 1.7753 0.0000 35176.6767 -52904.4090 308.1962 -88081.0857 -52719.0905 309.1095 -12087.3150 6.2895 456861.9617 24.1145 23.4943 SMD 2619800 -26.9745 -2.62669 -21.2273 0 -0 28.3021 PRESSURE: 2619800 -12055.5 -135.634 -159.681 -135.634 -12154.5 110.199 -145.518 116.939 -13679.8 GPRESSURE: 2619800 101.307 -270.61 -370.121 -173.052 154.796 22.4965 -158.039 -134.608 -1693.81 PRESSAVG: 2619800 588.24 44.7727 -6.58768 44.7727 506.414 15.158 7.96521 25.3583 -1125.22 GPRESSAVG: 2619800 590.022 47.8479 -4.49449 47.5204 501.761 6.19203 4.3144 21.4887 -1121.49 ENERGY: 2619800 6474.4932 12348.2591 4996.4932 268.5122 -113081.0551 1061.9195 1.4521 0.0000 35070.3736 -52859.5521 307.2648 -87929.9257 -52686.1812 309.4078 -12629.9307 -479.2366 456625.0981 -10.1897 -9.9014 SMD 2619900 -27.1564 -2.14752 -20.9891 0 -0 11.6807 PRESSURE: 2619900 -11333.5 -134.643 52.1945 -134.643 -11081.9 196.171 72.8962 200.132 -12686.4 GPRESSURE: 2619900 928.167 -100.237 54.3839 1.8114 1018.67 211.529 28.8847 -10.9977 -695.207 PRESSAVG: 2619900 670.402 57.6515 -98.014 57.6515 388.363 -33.7678 -82.6286 -26.9063 -1077.29 GPRESSAVG: 2619900 669.368 47.6587 -105.375 58.4809 393.166 -40.5315 -83.1566 -27.7122 -1075.96 ENERGY: 2619900 6375.5196 12154.9204 4979.6276 255.5057 -113473.2060 1412.2603 1.2984 0.0000 35366.8436 -52927.2304 309.8623 -88294.0740 -52740.0530 309.8961 -11700.5969 417.2100 456245.6188 -6.1740 -4.4754 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2620000 -27.5234 -1.8932 -20.8554 0 -0 2.32307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2620000 -12093.6 -159.841 -262.826 -159.841 -12712.5 36.9403 -216.04 18.7694 -13249.8 GPRESSURE: 2620000 -52.0189 -241.32 -38.4752 -200.129 -251.521 42.8328 -221.125 -57.7699 -1481.98 PRESSAVG: 2620000 517.642 23.064 -17.0784 23.064 537.332 84.6278 0.799802 84.2958 -1090.87 GPRESSAVG: 2620000 512.508 21.5648 -5.7625 20.5979 534.479 92.0601 -1.41023 81.6303 -1104.05 TIMING: 2620000 CPU: 60954.6, 0.0233094/step Wall: 60954.6, 0.0233094/step, 21.8849 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620000 6512.6398 12228.3422 4983.2413 247.9675 -113188.7150 1067.9440 1.5634 0.0000 35178.7968 -52968.2200 308.2147 -88147.0168 -52787.0561 309.3208 -12685.2792 -595.1725 456950.0579 -11.9659 -19.0210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2620000 WRITING COORDINATES TO DCD FILE AT STEP 2620000 WRITING COORDINATES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART VELOCITIES SMD 2620100 -26.9732 -1.9736 -21.1381 0 -0 21.8918 PRESSURE: 2620100 -11011.4 -161.887 -118.465 -161.887 -12696 -414.323 -106.962 -409.381 -13497.2 GPRESSURE: 2620100 768.301 -279.038 -108.853 -134.425 -40.4225 -216.303 0.337107 -50.3682 -1549.93 PRESSAVG: 2620100 658.839 -35.9176 -133.028 -35.9176 489.798 -58.8226 -113.525 -59.5347 -1089.66 GPRESSAVG: 2620100 657.753 -39.0125 -131.891 -31.4508 493.838 -51.0433 -110.286 -59.5739 -1083.34 ENERGY: 2620100 6437.0783 12049.8864 5085.3045 230.6652 -113168.7795 1020.6241 1.2732 0.0000 35350.3881 -52993.5597 309.7181 -88343.9477 -52809.7482 309.8068 -12401.5463 -274.0156 456567.6440 19.6586 22.7504 SMD 2620200 -26.813 -1.94049 -21.3051 0 -0 33.4266 PRESSURE: 2620200 -10650.3 31.7629 -176.701 31.7629 -12313.3 -305.205 -177.987 -297.561 -12556.3 GPRESSURE: 2620200 1181.86 134.233 -152.2 -27.8846 371.055 -131.185 -131.4 -60.2547 -879.256 PRESSAVG: 2620200 772.171 -45.0084 -79.1438 -45.0084 263.195 -22.6724 -71.5331 -17.6355 -1061.95 GPRESSAVG: 2620200 771.964 -37.6143 -91.5529 -44.3236 269.216 -37.8097 -50.4649 -22.1246 -1067.81 ENERGY: 2620200 6428.6664 12140.1929 5037.0665 233.1089 -113074.9636 1115.3175 1.2993 0.0000 35246.9438 -52872.3683 308.8118 -88119.3121 -52693.1027 309.8724 -11839.9715 224.5538 456154.1882 -8.8609 -8.8763 LDB: ============= START OF LOAD BALANCING ============== 61003.8 LDB: ============== END OF LOAD BALANCING =============== 61003.8 SMD 2620300 -27.0256 -2.13929 -21.551 0 -0 50.4387 PRESSURE: 2620300 -11406.7 68.1919 -243.524 68.1919 -12558.2 -270.77 -246.518 -265.642 -13203 GPRESSURE: 2620300 446.759 -78.8501 -365.338 -168.823 138.117 29.3597 -151.365 -143.181 -1158.18 PRESSAVG: 2620300 762.351 8.81681 -98.9339 8.81681 325.393 -149.697 -102.327 -143.921 -1106.17 GPRESSAVG: 2620300 761.673 14.6032 -99.3664 -0.675823 321.977 -146.894 -112.564 -130.358 -1097.8 ENERGY: 2620300 6443.1425 12172.7002 4999.1058 266.5478 -113208.7089 1177.7466 1.2803 0.0000 35282.7225 -52865.4632 309.1253 -88148.1857 -52674.0975 310.0488 -12389.2905 -191.1024 455772.7614 -6.1406 -4.7179 LDB: ============= START OF LOAD BALANCING ============== 61006.1 LDB: TIME 61006.1 LOAD: AVG 1.53977 MAX 1.58648 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2561 LDB: TIME 61006.1 LOAD: AVG 1.53977 MAX 1.58648 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2561 LDB: ============== END OF LOAD BALANCING =============== 61006.1 SMD 2620400 -27.418 -2.27883 -21.6971 0 -0 60.5266 PRESSURE: 2620400 -11020.4 61.5443 -32.9772 61.5443 -12257.5 104.706 -24.1017 103.126 -13276 GPRESSURE: 2620400 795.595 12.8607 -68.8257 -148.816 300.024 -46.1394 -56.7099 72.7248 -1165.79 PRESSAVG: 2620400 801.989 14.4258 -3.8007 14.4258 490.732 -57.8833 0.874834 -58.3081 -1187.52 GPRESSAVG: 2620400 802.939 13.3528 6.64914 23.2922 490.556 -52.2939 -17.6566 -63.9334 -1186.19 ENERGY: 2620400 6326.8239 12354.7101 5033.3658 242.9257 -113351.5105 1113.6942 1.6247 0.0000 35326.1645 -52952.2017 309.5059 -88278.3663 -52765.3462 309.5120 -12184.6242 -23.3904 455195.2879 35.0678 35.7679 SMD 2620500 -27.5054 -2.23399 -21.2498 0 -0 29.3745 PRESSURE: 2620500 -10940.7 5.40206 -298.264 5.40206 -11662.7 -193.352 -283.857 -193.287 -13220.7 GPRESSURE: 2620500 1077.61 -189.88 -152.464 23.6584 692.21 -259.329 -30.6419 -212.461 -1000.58 PRESSAVG: 2620500 766.81 21.3582 -79.5191 21.3582 512.024 -26.6017 -61.0632 -29.1565 -1297.87 GPRESSAVG: 2620500 775.366 20.9026 -78.3344 21.615 509.19 -26.0126 -61.7386 -30.1765 -1313.32 ENERGY: 2620500 6345.0518 12281.0434 5037.9157 266.1597 -113474.2541 1327.4874 1.0266 0.0000 35160.2173 -53055.3522 308.0520 -88215.5694 -52864.7104 309.2274 -11941.3550 256.4144 455168.3228 -6.3457 -9.5873 SMD 2620600 -27.2478 -2.16944 -21.0432 0 -0 14.9545 PRESSURE: 2620600 -11166 119.731 -161.347 119.731 -12039.9 -33.9135 -135.92 -33.6335 -13486.7 GPRESSURE: 2620600 705.047 -128.397 15.2989 102.39 337.878 10.2119 72.3268 -37.5546 -1419.2 PRESSAVG: 2620600 747.999 12.4096 -53.5662 12.4096 514.086 110.233 -29.1621 108.463 -1232.36 GPRESSAVG: 2620600 745.424 5.89966 -55.711 13.0056 509.035 114.321 -22.2865 109.38 -1222.22 ENERGY: 2620600 6378.4567 12201.5119 5020.3283 262.8082 -113374.2125 1159.5707 1.4779 0.0000 35358.3498 -52991.7091 309.7879 -88350.0589 -52805.4629 309.2719 -12230.8708 -125.4247 456064.7185 9.9082 10.7470 SMD 2620700 -27.0577 -1.84769 -20.9923 0 -0 11.3491 PRESSURE: 2620700 -10833.6 34.4064 18.7316 34.4064 -11691.6 93.5725 48.0959 89.4139 -13374 GPRESSURE: 2620700 971.562 64.3594 26.3835 123.409 496.768 104.261 -30.3935 14.0175 -1172.91 PRESSAVG: 2620700 756.629 26.0963 -17.9012 26.0963 455.368 -36.8081 10.1949 -36.7311 -1135.21 GPRESSAVG: 2620700 749.232 27.7472 -20.1439 28.7322 458.118 -30.2165 9.26624 -35.0209 -1140.02 ENERGY: 2620700 6408.2730 12198.4354 5081.3442 265.9949 -113438.8083 1288.3086 1.9545 0.0000 35256.6767 -52937.8210 308.8971 -88194.4977 -52749.9859 309.6339 -11966.4123 98.4735 456559.4923 25.5965 22.4446 SMD 2620800 -27.3119 -1.74772 -21.2154 0 -0 26.7806 PRESSURE: 2620800 -11027.4 157.543 -72.6529 157.543 -11370.3 -126.552 -54.1522 -124.373 -13184 GPRESSURE: 2620800 801.514 -226.661 73.0071 356.275 653.301 48.7161 115.51 -11.324 -1134.08 PRESSAVG: 2620800 749.145 41.9467 -64.8509 41.9467 421.436 133.727 -40.0777 134.854 -1262.99 GPRESSAVG: 2620800 760.058 47.0685 -60.0134 26.9997 425.022 130.01 -41.1719 136.378 -1259.16 ENERGY: 2620800 6454.0845 12336.2943 5077.3001 257.4707 -113210.6830 1043.1015 1.1770 0.0000 35117.6087 -52923.6464 307.6786 -88041.2550 -52744.2196 309.1407 -11860.5767 106.9102 455717.4895 -30.8036 -24.6918 SMD 2620900 -27.3018 -1.87481 -21.2304 0 -0 27.7479 PRESSURE: 2620900 -11395.6 -88.5127 130.465 -88.5127 -12341.9 -174.7 130.666 -176.977 -13380 GPRESSURE: 2620900 592.42 -1.68169 208.441 -5.30031 -92.2423 -64.3919 247.438 90.1902 -1174.74 PRESSAVG: 2620900 727.391 38.2698 17.5094 38.2698 439.42 9.23885 24.6493 11.6471 -1130.75 GPRESSAVG: 2620900 729.629 28.1689 11.0561 48.803 436.914 7.20717 27.9472 9.49842 -1118.68 ENERGY: 2620900 6410.5707 12227.5612 5016.5661 258.1345 -113027.1978 939.0154 1.0620 0.0000 35294.5800 -52879.7078 309.2292 -88174.2878 -52690.3792 309.3329 -12372.4890 -224.8532 455927.0523 12.0211 15.9548 SMD 2621000 -27.0698 -1.47302 -21.4678 0 -0 44.1722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2621000 -11722.1 -31.1094 55.7538 -31.1094 -12340.9 -117.921 72.7062 -135.534 -13102.6 GPRESSURE: 2621000 592.088 109.439 131.171 20.6557 159.224 9.30082 -20.8431 -113.525 -831.709 PRESSAVG: 2621000 720.164 21.335 -52.8673 21.335 371.3 17.3391 -46.6181 6.53343 -1065.47 GPRESSAVG: 2621000 724.981 31.1196 -52.0474 24.7998 368.207 10.2031 -47.3446 11.2976 -1076.45 TIMING: 2621000 CPU: 60978.1, 0.0234944/step Wall: 60978.1, 0.0234944/step, 22.0521 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2621000 6361.2184 12347.5261 5049.4334 245.5026 -113284.8270 1110.9574 1.8842 0.0000 35229.5835 -52938.7214 308.6597 -88168.3049 -52746.2716 308.9883 -12388.5364 -26.7990 456156.6444 8.6639 5.5782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2621000 WRITING COORDINATES TO DCD FILE AT STEP 2621000 WRITING COORDINATES TO RESTART FILE AT STEP 2621000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2621000 FINISHED WRITING RESTART VELOCITIES SMD 2621100 -27.0999 -1.21069 -21.7926 0 -0 66.6752 PRESSURE: 2621100 -11957.9 -80.3198 328.484 -80.3198 -12064.5 199.375 365.551 176.496 -12950.3 GPRESSURE: 2621100 648.97 134.37 156.526 -47.8434 533.056 138.113 191.946 169.487 -908.62 PRESSAVG: 2621100 732.635 73.5209 -1.04179 73.5209 347.787 91.2682 24.981 74.7144 -1005.75 GPRESSAVG: 2621100 724.922 72.502 4.52487 63.7012 347.219 92.2329 32.6979 65.8347 -1005.15 ENERGY: 2621100 6479.0645 12363.8903 5017.2611 252.0928 -113521.8191 1271.5045 1.5783 0.0000 35284.4576 -52851.9700 309.1405 -88136.4276 -52673.5941 309.9116 -12324.2371 91.1354 455768.8994 24.8895 22.3305 SMD 2621200 -26.9278 -1.30924 -21.2682 0 -0 30.1669 PRESSURE: 2621200 -11692.5 209.39 140.998 209.39 -11962.9 -25.2642 158.161 -27.5687 -13284.1 GPRESSURE: 2621200 770.59 191.11 -52.2382 130.968 277.242 -264.24 175.964 -35.1506 -1050.72 PRESSAVG: 2621200 787.75 35.0736 19.264 35.0736 456.168 75.4608 38.7303 67.9537 -1132.46 GPRESSAVG: 2621200 788.94 30.0603 24.2329 48.9125 450.43 78.4365 34.977 79.9846 -1131.98 ENERGY: 2621200 6382.5995 12278.4621 5055.7437 238.1898 -113520.9694 1344.2664 0.9775 0.0000 35389.2841 -52831.4462 310.0589 -88220.7304 -52646.2129 310.6852 -12313.1732 -0.9627 456604.1830 37.1540 35.7979 SMD 2621300 -26.8959 -1.94671 -21.1815 0 -0 24.0775 PRESSURE: 2621300 -11682.1 261.55 -83.6196 261.55 -11498.1 301.169 -66.7719 302.806 -12898.2 GPRESSURE: 2621300 417.723 175.103 -213.834 278.575 472.402 25.3843 -49.9512 9.39031 -971.367 PRESSAVG: 2621300 643.817 60.5408 15.1149 60.5408 403.59 82.7048 36.831 81.7793 -1097.97 GPRESSAVG: 2621300 635.47 57.5716 10.2332 58.6256 406.112 83.3463 32.8522 72.9698 -1099.32 ENERGY: 2621300 6309.0301 12270.6459 4988.0755 242.3588 -113114.4646 1105.9482 0.9076 0.0000 35291.3952 -52906.1031 309.2013 -88197.4983 -52713.0470 309.6646 -12026.1442 -27.0804 457253.0881 -16.8556 -19.2467 SMD 2621400 -27.6562 -2.27095 -21.5687 0 -0 50.9066 PRESSURE: 2621400 -11559.3 279.11 191.904 279.11 -11473.8 22.3554 221.447 13.3586 -13145.2 GPRESSURE: 2621400 563.282 226.318 116.337 223.133 454.346 35.5367 231.665 -103.736 -1265.72 PRESSAVG: 2621400 576.345 56.1594 -7.29326 56.1594 574.266 33.8358 9.33221 35.8499 -1193.95 GPRESSAVG: 2621400 573.205 63.5134 -8.81754 48.977 584.376 31.4078 11.4719 35.3455 -1186.83 ENERGY: 2621400 6324.7033 12279.7663 5047.4324 256.3211 -113541.5828 1130.7129 0.9927 0.0000 35529.7988 -52971.8554 311.2900 -88501.6542 -52781.1385 309.3152 -12059.4077 -82.6990 456987.4285 -14.4460 -9.7497 SMD 2621500 -27.3421 -2.02909 -22.1648 0 -0 92.2517 PRESSURE: 2621500 -11937.6 96.3927 352.722 96.3927 -11502.2 -409.109 359.29 -404.207 -13852.7 GPRESSURE: 2621500 347.218 151.382 306.162 241.874 696.414 -88.2318 399.473 -182.251 -1876.3 PRESSAVG: 2621500 571.316 138.556 -9.81253 138.556 482.541 27.4622 2.24272 30.0383 -1088.28 GPRESSAVG: 2621500 576.22 134.72 -8.48789 147.084 480.416 30.1228 5.41741 30.9055 -1095.34 ENERGY: 2621500 6458.3345 12229.4989 5031.1091 239.3007 -113342.2156 1200.1095 1.7811 0.0000 35269.7491 -52912.3328 309.0116 -88182.0819 -52730.3434 309.4794 -12430.8351 -277.5548 457281.8894 -11.4737 -12.9007 SMD 2621600 -27.2407 -1.5487 -22.379 0 -0 107.067 PRESSURE: 2621600 -11533.2 195.929 -57.7452 195.929 -11806.3 -167.364 -50.3521 -165.435 -13551.7 GPRESSURE: 2621600 439.332 244.544 -183.001 359.367 373.544 -210.152 89.2133 -74.1003 -1310.71 PRESSAVG: 2621600 589.954 13.9667 76.8347 13.9667 591.677 8.87444 80.9994 10.1452 -1246.81 GPRESSAVG: 2621600 600.141 28.0203 73.502 -0.290232 583.416 10.1785 75.3065 8.90071 -1245.93 ENERGY: 2621600 6338.9540 12169.5445 5133.4773 239.5423 -112945.4299 1028.5447 2.4580 0.0000 35099.2188 -52933.6902 307.5175 -88032.9090 -52745.8053 308.6335 -12297.0318 -165.9446 457008.5388 -21.7265 -20.7893 SMD 2621700 -27.3226 -2.26225 -21.554 0 -0 49.6758 PRESSURE: 2621700 -11100.2 14.0004 -146.627 14.0004 -11661.7 49.8353 -147.56 47.3901 -13430.9 GPRESSURE: 2621700 846.48 -14.7401 -103.033 -50.1875 619.403 -152.311 -118.311 -107.985 -1078.94 PRESSAVG: 2621700 635.137 25.3379 -64.5305 25.3379 574.513 -10.5231 -64.4246 -7.48759 -1189.16 GPRESSAVG: 2621700 635.013 15.1694 -59.6437 28.8002 573.695 -19.4314 -65.9153 -6.41954 -1185.66 ENERGY: 2621700 6365.9474 12429.5250 5071.7422 270.5631 -113218.6886 1009.9377 1.4262 0.0000 35226.4283 -52843.1188 308.6321 -88069.5471 -52659.0887 309.2143 -12064.2545 128.9811 455803.6434 6.8305 7.6838 SMD 2621800 -27.4774 -2.45256 -20.8394 0 0 -0.0401059 PRESSURE: 2621800 -11170.5 -39.8684 -143.778 -39.8684 -11380.5 10.0241 -135.57 4.60122 -13132.8 GPRESSURE: 2621800 1048.57 26.5837 34.8934 -75.7257 978.04 -22.1689 -22.8788 -97.4493 -877.894 PRESSAVG: 2621800 601.953 20.6659 -87.1267 20.6659 666.201 -3.72857 -84.6143 -8.56488 -1351.69 GPRESSAVG: 2621800 603.976 24.5199 -100.442 17.4562 667.715 -0.951136 -74.1013 -8.52909 -1362.56 ENERGY: 2621800 6367.8653 12304.5966 4988.2806 269.9745 -113502.6474 1241.8896 1.1112 0.0000 35432.4918 -52896.4378 310.4375 -88328.9295 -52710.7772 309.6468 -11894.6235 382.9058 455250.4667 -27.8441 -30.2904 SMD 2621900 -27.1889 -1.99277 -20.3452 0 0 -34.4453 PRESSURE: 2621900 -11492.3 -60.0184 -331.515 -60.0184 -11853.6 -6.04295 -307.184 -11.5231 -14082.6 GPRESSURE: 2621900 728.672 -197.11 -52.2071 -106.164 247.002 99.5495 -368.299 -201.429 -1767.12 PRESSAVG: 2621900 718.819 -30.9863 -49.5306 -30.9863 684.254 -11.0563 -34.4657 -16.8808 -1349.56 GPRESSAVG: 2621900 710.782 -38.566 -37.1866 -18.1117 688.007 -9.121 -47.6508 -16.0555 -1347.21 ENERGY: 2621900 6371.5834 12345.5019 5013.1498 261.1339 -113291.8638 1121.3751 1.5954 0.0000 35168.3356 -53009.1886 308.1231 -88177.5242 -52821.8771 309.7338 -12476.1713 -263.8138 456518.5425 17.8381 17.1919 SMD 2622000 -27.1247 -1.71957 -20.2532 0 0 -40.9061 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2622000 -12108.9 20.682 -487.207 20.682 -11316.4 -72.4975 -483.649 -77.1156 -13728.7 GPRESSURE: 2622000 347.15 60.8994 -174.521 107.059 611.917 28.6117 -302.459 -89.1943 -1542.88 PRESSAVG: 2622000 712.832 40.9625 -174.708 40.9625 529.998 -29.7924 -162.031 -35.0691 -1275.45 GPRESSAVG: 2622000 714.095 31.06 -174.395 42.9089 525.24 -36.8219 -158.661 -34.47 -1273.07 TIMING: 2622000 CPU: 61001.6, 0.0234365/step Wall: 61001.6, 0.0234365/step, 21.9912 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2622000 6380.4938 12293.3714 5063.8819 255.6378 -113236.2461 1091.3721 0.6110 0.0000 35130.6220 -53020.2561 307.7927 -88150.8781 -52838.0213 309.5410 -12384.6859 -194.6042 455759.4040 -10.8748 -11.2449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2622000 WRITING COORDINATES TO DCD FILE AT STEP 2622000 WRITING COORDINATES TO RESTART FILE AT STEP 2622000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2622000 FINISHED WRITING RESTART VELOCITIES SMD 2622100 -27.3397 -1.55747 -20.5 0 0 -23.8313 PRESSURE: 2622100 -11721 43.1019 -170.894 43.1019 -11604.5 -281.459 -119.254 -293.822 -13964.1 GPRESSURE: 2622100 627.123 -48.4139 -132.52 107.048 425.589 -167.949 -222.054 -300.973 -1751.17 PRESSAVG: 2622100 662.234 27.7325 -188.849 27.7325 668.058 -7.72965 -163.952 -14.7008 -1300.55 GPRESSAVG: 2622100 659.757 46.4961 -188.422 19.076 666.537 2.10984 -161.998 -14.7803 -1302.66 ENERGY: 2622100 6465.9795 12346.3248 5006.9377 244.6059 -113180.1747 1036.2648 1.5066 0.0000 35118.0682 -52960.4871 307.6827 -88078.5553 -52777.7301 309.2936 -12429.8828 -232.8205 455947.8703 9.9153 7.8782 SMD 2622200 -27.227 -1.87417 -20.6649 0 0 -12.4411 PRESSURE: 2622200 -12180.4 -176.035 -70.5106 -176.035 -11621.7 71.061 -45.686 71.7073 -13296.2 GPRESSURE: 2622200 657.597 -174.799 -147.795 -87.7597 720.411 105.68 -149.273 47.0519 -1279.33 PRESSAVG: 2622200 675.411 148.751 -96.9021 148.751 663.451 32.1038 -67.0817 33.7903 -1356.84 GPRESSAVG: 2622200 667.224 147.417 -99.9387 141.21 664.054 33.6688 -81.4469 36.368 -1350.6 ENERGY: 2622200 6511.1364 12253.3455 5037.2566 260.3881 -113505.6832 1170.9892 1.4314 0.0000 35309.9008 -52961.2352 309.3634 -88271.1360 -52781.4862 309.9461 -12366.1018 32.8927 454642.8454 -5.9912 -6.4421 SMD 2622300 -27.0085 -1.69499 -20.8811 0 -0 2.50736 PRESSURE: 2622300 -11777.2 165.383 163.042 165.383 -11413.5 -109.676 183.071 -110.959 -13770.5 GPRESSURE: 2622300 458.293 -26.5117 37.3663 208.45 460.968 -86.0138 60.0507 -56.432 -1667.05 PRESSAVG: 2622300 547.601 117.064 -0.27876 117.064 624.233 -126.058 26.0653 -126.442 -1252.95 GPRESSAVG: 2622300 552.006 115.577 -1.42255 126.892 623.132 -141.376 37.1854 -132.563 -1257.21 ENERGY: 2622300 6392.1443 12420.0354 5018.2190 256.6027 -113197.7691 922.5309 1.2543 0.0000 35191.0761 -52995.9063 308.3223 -88186.9824 -52811.5759 310.0811 -12320.4161 -249.2639 455600.1266 -27.0387 -27.3570 SMD 2622400 -27.0634 -1.58541 -21.5734 0 -0 50.5368 PRESSURE: 2622400 -12221.9 366.531 64.192 366.531 -11731.8 -408.887 86.1018 -414.038 -13454.3 GPRESSURE: 2622400 204.603 272.506 -53.1065 133.267 337.061 -351.026 -77.9602 -353.558 -1275.95 PRESSAVG: 2622400 502.832 100.102 49.7532 100.102 752.21 -92.1985 69.8781 -94.0395 -1289.09 GPRESSAVG: 2622400 505.977 101.221 64.8485 97.8328 759.478 -79.5033 65.1859 -100.737 -1284.18 ENERGY: 2622400 6441.1983 12253.9962 5061.7443 258.8945 -113642.7452 1291.8072 1.2332 0.0000 35457.0538 -52876.8177 310.6527 -88333.8715 -52690.0093 310.0176 -12469.3324 -244.7624 455223.8690 -11.3501 -6.2424 SMD 2622500 -26.9686 -1.20163 -21.9583 0 -0 77.2096 PRESSURE: 2622500 -11531.4 66.8954 230.135 66.8954 -10754.6 -23.7165 242.531 -27.7159 -13017 GPRESSURE: 2622500 838.55 74.5661 153.606 269.305 1263.68 -165.643 218.25 -211.819 -783.305 PRESSAVG: 2622500 484.087 117.19 45.6923 117.19 740.98 -43.2134 69.6339 -51.3139 -1198.98 GPRESSAVG: 2622500 483.091 113.498 37.0112 112.678 740.058 -43.2662 77.82 -51.4494 -1203.62 ENERGY: 2622500 6487.8015 12275.1878 5032.9133 269.4255 -113554.1551 1316.9991 0.9319 0.0000 35338.4882 -52832.4077 309.6139 -88170.8959 -52648.1399 310.6414 -11767.6349 439.6421 455642.7950 8.6957 6.5106 SMD 2622600 -27.1941 -1.5983 -21.6952 0 -0 58.8641 PRESSURE: 2622600 -12113.8 397.689 96.6366 397.689 -12004.2 -379.461 127.92 -378.384 -13961.6 GPRESSURE: 2622600 373.646 371.301 61.0354 300.991 235.605 -281.964 58.4704 -218.988 -1883 PRESSAVG: 2622600 666.26 80.0231 -19.6503 80.0231 546.963 -50.946 15.3712 -58.7083 -1245.95 GPRESSAVG: 2622600 671.432 79.4106 -16.1905 86.4778 536.737 -53.6871 14.0368 -50.5202 -1242.6 ENERGY: 2622600 6558.9149 12394.7206 5046.2874 242.5632 -113228.2714 977.8697 2.6995 0.0000 35178.2692 -52826.9469 308.2101 -88005.2161 -52639.7386 310.5281 -12693.2180 -424.5816 456005.3435 -10.9103 -11.4778 SMD 2622700 -27.2791 -1.78015 -21.2847 0 -0 30.269 PRESSURE: 2622700 -11297.6 203.948 -90.6746 203.948 -11314.7 -239.589 -88.3527 -241.592 -13774.7 GPRESSURE: 2622700 854.28 209.711 -89.5302 218.109 998.686 -137.403 -97.402 -157.225 -1407.59 PRESSAVG: 2622700 560.366 31.8959 16.1036 31.8959 715.5 -34.5582 30.5302 -29.8963 -1240.03 GPRESSAVG: 2622700 557.701 33.0133 10.8722 36.0445 730.04 -34.2623 40.0813 -28.2474 -1245.6 ENERGY: 2622700 6370.6345 12334.4747 5038.9889 271.8275 -113398.6308 1159.9851 0.7278 0.0000 35299.7169 -52922.2754 309.2742 -88221.9923 -52727.6628 309.8799 -12128.9770 148.4596 455554.7656 11.9464 14.0480 SMD 2622800 -27.1743 -1.69726 -21.5742 0 -0 50.3157 PRESSURE: 2622800 -12197.5 -5.3082 -37.3754 -5.3082 -11660.1 51.9772 -35.3332 43.8895 -13533.1 GPRESSURE: 2622800 309.232 239.779 110.723 179.809 823.401 -109.227 -222.206 195.695 -1401.58 PRESSAVG: 2622800 539.169 140.753 -31.438 140.753 810.396 -141.178 -30.3645 -147.032 -1406.88 GPRESSAVG: 2622800 543.319 143.162 -23.1983 131.048 793.991 -133.216 -42.8681 -147.954 -1406.03 ENERGY: 2622800 6396.6066 12213.2335 5035.3737 244.6353 -113215.1575 927.8337 0.5627 0.0000 35349.8364 -53047.0757 309.7133 -88396.9121 -52852.6616 308.8583 -12463.5668 -89.6478 455307.9601 -19.1060 -22.9065 SMD 2622900 -27.094 -1.41672 -21.8059 0 -0 66.3462 PRESSURE: 2622900 -11859.3 775.466 -53.1675 775.466 -11044.4 80.2746 -41.6683 68.6389 -13452.3 GPRESSURE: 2622900 656.187 335.84 80.1273 603.802 926.102 234.359 9.68369 223.977 -1361.34 PRESSAVG: 2622900 429.657 130.396 -13.2656 130.396 822.016 4.53723 -9.37562 -5.51403 -1329.39 GPRESSAVG: 2622900 422.159 122.968 -26.214 129.765 828.756 -4.8441 0.526352 -2.86087 -1327.95 ENERGY: 2622900 6468.7983 12193.3316 5030.2534 252.5451 -113703.4416 1441.8504 1.0338 0.0000 35325.7222 -52989.9068 309.5020 -88315.6290 -52805.3018 310.0851 -12118.6746 73.6500 454948.1156 -25.9072 -25.6782 SMD 2623000 -27.2887 -1.3365 -21.7674 0 -0 63.6011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2623000 -11503.9 142.72 -5.18942 142.72 -11877.8 -150.663 55.7449 -192.633 -13369.5 GPRESSURE: 2623000 622.4 14.7005 93.8107 43.7984 446.541 58.0441 -58.1639 -289.343 -1516.54 PRESSAVG: 2623000 731.545 87.5085 -6.58072 87.5085 665.186 8.68609 28.7214 -11.7692 -1369.99 GPRESSAVG: 2623000 733.421 88.2521 -3.71915 83.2428 662.488 12.9097 29.2246 -17.3535 -1365.9 TIMING: 2623000 CPU: 61024.8, 0.023273/step Wall: 61024.8, 0.023273/step, 21.8313 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2623000 6544.3170 12323.2834 4949.5518 230.7404 -113638.2404 1271.7969 1.9100 0.0000 35297.0750 -53019.5657 309.2510 -88316.6408 -52836.1969 310.0409 -12250.4166 -149.2000 454949.9279 8.9130 10.0027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2623000 WRITING COORDINATES TO DCD FILE AT STEP 2623000 WRITING COORDINATES TO RESTART FILE AT STEP 2623000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2623000 FINISHED WRITING RESTART VELOCITIES SMD 2623100 -27.1563 -1.7699 -21.5754 0 -0 50.1951 PRESSURE: 2623100 -11300.6 67.6429 21.3564 67.6429 -11566.4 264.626 49.3429 250.697 -12910.9 GPRESSURE: 2623100 895.162 -82.4836 -17.0097 30.9002 621.289 283.072 5.27982 321.963 -1192.74 PRESSAVG: 2623100 659.109 49.384 35.5337 49.384 537.635 -38.8914 63.7828 -58.57 -1253.51 GPRESSAVG: 2623100 667.29 58.1456 40.621 48.6498 537.99 -33.7554 51.3817 -51.081 -1254.64 ENERGY: 2623100 6429.4468 12236.0070 4996.8668 241.9981 -113316.4779 1323.8162 2.8717 0.0000 35128.1360 -52957.3353 307.7709 -88085.4712 -52772.4499 309.6222 -11925.9546 107.9032 456329.0213 -18.9231 -16.4548 SMD 2623200 -27.3587 -2.19869 -21.7391 0 -0 61.4964 PRESSURE: 2623200 -11116.4 -1.55675 148.812 -1.55675 -11531.5 47.3798 172.93 46.39 -13192.5 GPRESSURE: 2623200 1151.26 -85.5993 6.32195 -25.1224 777.112 -7.5965 177.021 33.141 -869.438 PRESSAVG: 2623200 724.069 35.1618 38.9767 35.1618 513.716 54.4781 71.7687 39.9437 -1334.8 GPRESSAVG: 2623200 718.918 31.135 35.1955 38.9591 518.133 58.7125 69.9258 26.5397 -1329.05 ENERGY: 2623200 6328.4247 12151.9846 5027.1425 245.6102 -113201.6213 1102.8699 2.2085 0.0000 35274.9914 -53068.3895 309.0575 -88343.3810 -52880.4199 309.0994 -11946.8062 352.9791 455335.5085 -32.3384 -30.6667 SMD 2623300 -26.852 -2.41951 -21.6844 0 -0 57.6275 PRESSURE: 2623300 -11678 -240.488 247.811 -240.488 -12202.4 -178.467 278.802 -180.844 -13509.9 GPRESSURE: 2623300 336.622 -332.282 270.148 -304.888 93.6347 -214.756 154.699 9.10256 -1243 PRESSAVG: 2623300 688.11 147.826 40.6539 147.826 506.645 39.0438 68.0637 41.2118 -1190.36 GPRESSAVG: 2623300 688.985 142.989 42.8434 145.674 504.147 43.6459 82.9659 43.8809 -1186.43 ENERGY: 2623300 6389.9569 12236.7113 5008.9731 252.8363 -112937.4882 893.9386 2.6156 0.0000 35095.9507 -53056.5056 307.4889 -88152.4563 -52873.2146 308.5455 -12463.4328 -270.9129 456307.0592 1.4648 2.2350 SMD 2623400 -26.9324 -2.26105 -21.4017 0 -0 37.9166 PRESSURE: 2623400 -11657.7 -58.5242 173.598 -58.5242 -12507.7 146.559 202.461 146.021 -14309.2 GPRESSURE: 2623400 542.594 -70.6562 -27.205 -8.39205 37.1061 266.476 115.229 179.507 -1671.88 PRESSAVG: 2623400 832.808 -6.19398 41.4195 -6.19398 493.259 -25.1924 70.4611 -27.4065 -1261.19 GPRESSAVG: 2623400 832.232 -1.73886 33.607 -3.18807 494.581 -39.1279 62.6376 -13.4397 -1270.07 ENERGY: 2623400 6469.1841 12199.1505 4996.1157 242.7378 -113156.7291 938.6139 1.9774 0.0000 35218.1995 -53090.7502 308.5600 -88308.9497 -52904.8979 308.5333 -12824.8748 -364.0586 455445.7051 21.6240 18.9144 SMD 2623500 -27.2104 -1.85367 -21.2364 0 -0 26.3581 PRESSURE: 2623500 -10946.9 0.334183 66.8439 0.334183 -11149 -324.204 73.9783 -326.503 -13809 GPRESSURE: 2623500 1333.15 200.401 42.4178 -17.1668 1147.95 -213.969 93.1029 -314.138 -1019.07 PRESSAVG: 2623500 819.561 53.3353 57.5834 53.3353 563.523 -57.5003 79.2969 -61.7838 -1356.32 GPRESSAVG: 2623500 816.932 50.9615 68.9627 60.6639 566.936 -61.5952 89.0391 -69.9103 -1358.39 ENERGY: 2623500 6448.6450 12497.1501 4916.7175 244.6451 -113302.5569 1139.6565 0.9896 0.0000 34966.2069 -53088.5463 306.3522 -88054.7532 -52911.2694 308.4001 -11968.3335 487.3436 454739.8886 8.9206 8.4921 SMD 2623600 -27.2159 -1.70139 -21.2779 0 -0 29.1728 PRESSURE: 2623600 -11088.1 55.4571 -48.3163 55.4571 -11614.9 -434.172 -39.8199 -452.86 -13543.2 GPRESSURE: 2623600 841.283 -153.058 1.13298 -120.048 425.442 -248.483 -99.6358 -452.315 -977.31 PRESSAVG: 2623600 791.23 33.3453 -18.197 33.3453 506.278 -136.656 -8.53412 -148.183 -1379.44 GPRESSAVG: 2623600 785 33.8566 -16.0218 21.7267 501.824 -133.315 -27.6822 -143.685 -1383.54 ENERGY: 2623600 6499.4906 12282.7968 4954.7874 246.7171 -113213.3155 1006.1690 1.6230 0.0000 35236.4268 -52985.3049 308.7197 -88221.7317 -52806.1093 308.9158 -12082.0512 96.4718 454792.4761 -27.3105 -32.2387 SMD 2623700 -27.3849 -1.81453 -21.2547 0 -0 27.4902 PRESSURE: 2623700 -11278.2 330.135 46.7109 330.135 -11480.4 -60.1349 72.9727 -81.998 -13906.3 GPRESSURE: 2623700 484.629 67.8002 -32.9447 169.247 484.132 88.9778 139.006 67.85 -1698.71 PRESSAVG: 2623700 799.673 7.85402 -70.8998 7.85402 567.794 26.1304 -55.1423 9.05269 -1385.4 GPRESSAVG: 2623700 804.232 13.6312 -75.8554 4.95189 575.463 21.1187 -49.07 7.72717 -1386.26 ENERGY: 2623700 6374.7549 12294.9041 4980.2534 253.1285 -113150.1931 936.8131 1.2937 0.0000 35228.8474 -53080.1981 308.6533 -88309.0454 -52890.0520 309.1755 -12221.6693 -243.3151 455238.2183 -5.9780 -2.1886 SMD 2623800 -27.2598 -1.62337 -21.2416 0 -0 26.5111 PRESSURE: 2623800 -11251.3 -109.955 -314.725 -109.955 -11682.5 -33.3863 -299.479 -45.9496 -13582.6 GPRESSURE: 2623800 565.248 -78.4504 -232.684 -192.343 691.215 154.647 -240.764 -34.6345 -1413.94 PRESSAVG: 2623800 756.745 15.0648 -69.4142 15.0648 672.452 44.6794 -57.6164 32.64 -1388.42 GPRESSAVG: 2623800 756.948 8.93179 -68.0836 22.9677 680.969 48.2077 -65.731 27.438 -1384.92 ENERGY: 2623800 6390.3680 12231.2864 5030.4828 224.7238 -113252.2040 976.4294 0.9670 0.0000 35372.4971 -53025.4495 309.9118 -88397.9466 -52836.7727 309.3390 -12172.1128 -52.4920 455895.8717 13.5920 17.6673 SMD 2623900 -27.02 -1.49428 -21.1828 0 -0 22.3606 PRESSURE: 2623900 -11617.5 -164.794 -286.148 -164.794 -11845.1 -46.5477 -275.588 -56.7435 -13575.9 GPRESSURE: 2623900 239.86 -18.928 -163.944 -242.388 548.843 42.2697 -92.9587 -98.1065 -1335.38 PRESSAVG: 2623900 698.767 27.9318 -175.511 27.9318 564.215 28.2976 -164.223 19.8866 -1295.6 GPRESSAVG: 2623900 693.551 23.662 -175.253 29.8344 559.485 25.6395 -150.5 21.2616 -1299 ENERGY: 2623900 6372.9070 12325.3400 5015.3009 227.3955 -113345.3023 1117.2242 1.7976 0.0000 35352.2820 -52933.0551 309.7347 -88285.3370 -52742.7740 309.7081 -12346.1504 -182.2269 456026.1980 -10.8730 -15.3224 SMD 2624000 -27.4021 -1.96331 -21.0669 0 -0 14.2366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2624000 -11459.4 121.832 -415.819 121.832 -11693.3 -694.938 -412.235 -704.551 -13537.1 GPRESSURE: 2624000 549.422 52.5735 -226.606 -21.8604 516.407 -223.659 -367.166 -324.579 -1349.02 PRESSAVG: 2624000 719.115 29.5302 -127.828 29.5302 546.885 -91.1469 -113.758 -102.34 -1304.23 GPRESSAVG: 2624000 723.836 30.7674 -128.553 26.5996 542.022 -84.5224 -111.808 -101.589 -1302.23 TIMING: 2624000 CPU: 61048.2, 0.0233233/step Wall: 61048.2, 0.0233233/step, 21.8721 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2624000 6471.7482 12295.6696 5001.0625 238.3912 -113310.8441 1075.7845 1.6748 0.0000 35250.5100 -52976.0033 308.8430 -88226.5133 -52794.3943 309.9665 -12229.9269 -94.3966 455712.6870 -12.7431 -12.1229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2624000 WRITING COORDINATES TO DCD FILE AT STEP 2624000 WRITING COORDINATES TO RESTART FILE AT STEP 2624000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2624000 FINISHED WRITING RESTART VELOCITIES SMD 2624100 -27.1765 -2.62184 -20.8558 0 0 -0.500908 PRESSURE: 2624100 -11731.7 331.741 -477.693 331.741 -12095.5 64.2488 -469.39 59.9612 -13301.5 GPRESSURE: 2624100 439.576 337.915 -497.971 369.736 273.746 390.6 -366.171 -29.8155 -1219.69 PRESSAVG: 2624100 647.437 99.0131 -115.068 99.0131 579.993 -89.2351 -114.671 -97.3053 -1194.15 GPRESSAVG: 2624100 646.51 113.216 -116.082 93.384 580.659 -91.9866 -112.524 -97.9315 -1195.54 ENERGY: 2624100 6432.4672 12345.4765 4992.5649 229.9246 -113092.3147 988.3923 2.5666 0.0000 35045.8430 -53055.0796 307.0499 -88100.9225 -52874.3361 309.1676 -12376.2274 -168.7909 456175.0931 11.0927 10.5426 SMD 2624200 -27.0298 -2.62001 -20.5852 0 0 -19.3689 PRESSURE: 2624200 -11475.9 -209.592 -102.386 -209.592 -11425.6 -395.279 -102.074 -399.117 -13669.2 GPRESSURE: 2624200 563.662 -180.398 12.0313 -96.9779 802.308 -158.464 -121.362 -300.402 -1388.68 PRESSAVG: 2624200 719.772 42.075 -166.833 42.075 525.766 -28.412 -160.117 -32.2297 -1216.91 GPRESSAVG: 2624200 723.594 29.0876 -168.294 49.3751 523.179 -27.2554 -162.918 -39.6607 -1215.72 ENERGY: 2624200 6387.8358 12327.2739 4949.4554 247.4412 -113639.0648 1398.1858 2.2360 0.0000 35314.9803 -53011.6563 309.4079 -88326.6365 -52828.2166 309.4285 -12190.2339 -7.5689 454859.2540 9.5413 10.3521 LDB: ============= START OF LOAD BALANCING ============== 61097.2 LDB: ============== END OF LOAD BALANCING =============== 61097.2 SMD 2624300 -27.0416 -2.3952 -20.268 0 0 -41.4773 PRESSURE: 2624300 -11245.7 -203.645 -270.003 -203.645 -11272.7 16.31 -260.492 11.5133 -12858.4 GPRESSURE: 2624300 903.133 -144.827 -345.864 -200.39 749.228 110.733 -245.78 -20.6411 -632.672 PRESSAVG: 2624300 758.776 37.912 -126.899 37.912 675.414 -55.7421 -123.226 -59.0817 -1412.86 GPRESSAVG: 2624300 754.504 36.2483 -120.383 42.727 672.59 -63.3202 -127.795 -49.9584 -1405.45 ENERGY: 2624300 6262.5754 12252.7896 5006.4255 240.4258 -113180.0326 1106.6328 4.9898 0.0000 35303.4684 -53002.7252 309.3070 -88306.1936 -52811.5644 309.9287 -11792.2752 339.8966 455143.7135 7.1092 7.2133 LDB: ============= START OF LOAD BALANCING ============== 61099.6 LDB: TIME 61099.6 LOAD: AVG 1.53789 MAX 1.60976 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25253 LDB: TIME 61099.6 LOAD: AVG 1.53789 MAX 1.60976 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25253 LDB: ============== END OF LOAD BALANCING =============== 61099.6 SMD 2624400 -26.924 -2.31091 -20.5918 0 0 -19.0502 PRESSURE: 2624400 -11522.1 26.5087 37.8971 26.5087 -11524.3 -370.514 52.2266 -365.305 -13469.3 GPRESSURE: 2624400 679.583 63.7316 -121.756 172.049 620.074 -334.236 35.9988 -176.011 -1390.96 PRESSAVG: 2624400 753.191 -31.6243 -72.616 -31.6243 435.311 -151.401 -64.2588 -147.028 -1231.87 GPRESSAVG: 2624400 754.721 -25.5132 -75.5215 -36.1026 442.073 -140.03 -57.1024 -151.325 -1239.21 ENERGY: 2624400 6343.1233 12293.3695 5040.7410 250.8409 -113141.3912 1162.5386 2.8182 0.0000 35079.0927 -52968.8669 307.3412 -88047.9596 -52785.8537 308.9317 -12171.8953 -30.4345 456324.6289 -14.4574 -14.1380 SMD 2624500 -27.5962 -2.10495 -20.6688 0 0 -13.7676 PRESSURE: 2624500 -11468.3 103.544 -56.0422 103.544 -11767 -154.115 -30.1448 -169.325 -13671 GPRESSURE: 2624500 633.599 196.122 -37.6096 107.623 380.322 -192.166 -69.714 33.4456 -1376 PRESSAVG: 2624500 744.358 -67.9359 -49.318 -67.9359 497.412 -48.1764 -38.1866 -49.4747 -1302.73 GPRESSAVG: 2624500 745.413 -73.7891 -56.3172 -62.2206 492.102 -52.4702 -33.2926 -41.7038 -1294.38 ENERGY: 2624500 6382.5986 12346.7758 5007.8388 258.3688 -113203.3545 962.9908 2.9128 0.0000 35238.2828 -53003.5861 308.7359 -88241.8689 -52816.9050 308.5220 -12302.0953 -120.6920 455902.3506 -20.3184 -18.9533 SMD 2624600 -27.069 -2.54343 -20.9883 0 -0 8.35734 PRESSURE: 2624600 -11790.1 21.3066 472.663 21.3066 -11664.4 167.983 467.006 165.479 -13561.6 GPRESSURE: 2624600 496.356 -51.3199 448.112 -74.3424 568.194 94.6391 344.362 207.007 -1232.89 PRESSAVG: 2624600 726.602 -4.63722 37.4551 -4.63722 533.01 -132.882 46.8492 -141.298 -1217.93 GPRESSAVG: 2624600 731.594 5.44022 34.9369 -17.4916 537.107 -136.63 44.5874 -133.336 -1229.15 ENERGY: 2624600 6463.1750 12294.6558 5002.4947 241.2897 -113379.4718 1043.5821 0.5899 0.0000 35347.9811 -52985.7035 309.6970 -88333.6846 -52804.6604 308.9928 -12338.7034 -56.1131 455445.7845 13.8953 13.1847 SMD 2624700 -27.0026 -2.62897 -20.9903 0 -0 8.42887 PRESSURE: 2624700 -12083.4 -90.3402 -120.537 -90.3402 -12174.3 96.4863 -127.361 99.8366 -13383.4 GPRESSURE: 2624700 203.053 -58.4156 -18.2645 30.7465 -14.2069 194.445 18.659 2.05984 -1265.62 PRESSAVG: 2624700 765.911 -64.1748 84.8981 -64.1748 434.797 115.143 80.089 114.212 -1128.78 GPRESSAVG: 2624700 762.81 -76.7361 89.9507 -66.5573 429.527 119.135 74.3246 95.8891 -1123.62 ENERGY: 2624700 6377.2311 12306.0565 5002.1351 240.9160 -113342.1489 1020.9413 0.6051 0.0000 35317.8864 -53076.3774 309.4334 -88394.2638 -52893.8742 309.5502 -12547.0417 -358.9244 455187.1660 23.9768 22.9048 SMD 2624800 -27.2937 -2.33092 -21.2573 0 -0 26.9074 PRESSURE: 2624800 -11677.8 -365.846 -176.107 -365.846 -11243.2 36.7451 -175.437 47.3877 -13068.5 GPRESSURE: 2624800 635.391 -197.681 218.383 -48.8625 753.986 90.2288 -3.18656 16.3681 -1001.8 PRESSAVG: 2624800 668.093 -179.772 -17.6182 -179.772 523.817 -3.13566 -19.7158 3.79443 -1186.46 GPRESSAVG: 2624800 664.873 -169.112 -9.51259 -171.205 521.383 -9.91962 -22.2894 10.2969 -1180.61 ENERGY: 2624800 6389.8350 12370.9195 5025.7045 239.7006 -113140.6218 1010.8679 1.6708 0.0000 35035.4295 -53066.4940 306.9586 -88101.9236 -52890.9270 308.0873 -11996.4972 129.1910 455370.2869 1.8154 1.8819 SMD 2624900 -27.0257 -2.23713 -21.3701 0 -0 34.6737 PRESSURE: 2624900 -11477.7 -0.97761 -124.493 -0.97761 -11570.5 249.823 -122.112 264.237 -13583.7 GPRESSURE: 2624900 616.557 -48.8145 -132.453 74.4224 373.096 280.712 -329.99 -13.2252 -1434.74 PRESSAVG: 2624900 666.958 -103.64 55.1475 -103.64 473.849 103.125 54.3698 115.63 -1129.36 GPRESSAVG: 2624900 674.016 -111.277 48.0791 -110.869 473.89 105.343 49.8954 112.209 -1137.84 ENERGY: 2624900 6310.9990 12272.0517 4997.5319 248.1701 -113696.8313 1266.8037 1.3670 0.0000 35449.8332 -53150.0746 310.5894 -88599.9078 -52946.5824 309.3102 -12210.6578 -148.3609 454622.8373 3.8156 3.3555 SMD 2625000 -27.1432 -2.30302 -20.9491 0 -0 5.35734 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2625000 -11439.6 -148.028 -254.387 -148.028 -11919.2 63.7202 -239.871 67.3192 -13532.8 GPRESSURE: 2625000 654.428 -60.9544 -389.276 -253.072 271.084 92.8593 -248.494 -55.5095 -1399.96 PRESSAVG: 2625000 702.741 -18.5566 56.1401 -18.5566 386.899 -7.86613 60.641 2.454 -1153.55 GPRESSAVG: 2625000 694.324 -24.5895 48.8087 -12.4144 395.204 -5.21223 65.9278 1.83437 -1150.92 TIMING: 2625000 CPU: 61071.5, 0.0233796/step Wall: 61071.5, 0.0233796/step, 21.9184 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2625000 6291.3282 12207.3007 5015.6073 250.2968 -113331.1971 1063.5633 1.0518 0.0000 35422.5758 -53079.4731 310.3506 -88502.0489 -52888.4995 309.8265 -12297.1878 -158.1483 455862.6712 -21.3028 -20.4648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2625000 WRITING COORDINATES TO DCD FILE AT STEP 2625000 WRITING COORDINATES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART VELOCITIES SMD 2625100 -26.966 -1.93842 -20.742 0 0 -9.10246 PRESSURE: 2625100 -11825.7 472.177 -33.8089 472.177 -11382 33.9446 -13.5336 18.368 -13222.2 GPRESSURE: 2625100 513.833 323.744 -134.023 434.934 629.589 112.734 -13.2464 51.4429 -1128.51 PRESSAVG: 2625100 654.568 -113.421 -41.4543 -113.421 495.477 -31.9202 -24.8694 -37.5578 -1162.02 GPRESSAVG: 2625100 674.495 -94.7753 -35.3096 -123.91 490.589 -24.6322 -19.8686 -39.5623 -1164.8 ENERGY: 2625100 6379.4790 12377.5779 4967.7867 264.7242 -113260.7559 1244.6634 2.1661 0.0000 34982.2333 -53042.1253 306.4926 -88024.3586 -52852.0625 309.0514 -12143.3022 4.9691 455764.0997 -3.9903 0.0942 SMD 2625200 -27.3271 -2.09778 -20.6575 0 0 -15.0448 PRESSURE: 2625200 -11525.2 75.0675 -24.4828 75.0675 -11755.3 -107.182 6.28825 -113.721 -13358.3 GPRESSURE: 2625200 855.972 153.607 -224.345 -99.4848 633.672 4.79909 -91.1863 -24.0655 -884.165 PRESSAVG: 2625200 653.505 -68.6945 -40.3952 -68.6945 485.651 106.435 -18.512 93.2198 -1250.71 GPRESSAVG: 2625200 638.803 -85.1829 -32.3294 -56.6328 483.413 104.98 -21.8685 102.555 -1241.45 ENERGY: 2625200 6457.5979 12294.3729 4947.6258 245.6163 -113687.9638 1340.8965 2.7910 0.0000 35316.8255 -53082.2378 309.4241 -88399.0633 -52890.4968 308.7775 -12212.9240 201.8265 454391.7620 -37.1861 -39.7447 SMD 2625300 -26.8524 -2.28792 -20.7724 0 0 -7.12586 PRESSURE: 2625300 -11920.6 -236.045 16.4689 -236.045 -11569.7 162.541 43.83 161.361 -13254.3 GPRESSURE: 2625300 462.932 -112.064 -179.045 -8.8143 380.895 202.862 34.4059 3.93563 -953.078 PRESSAVG: 2625300 595.624 17.4644 -51.8485 17.4644 459.835 139.839 -22.6882 132.204 -1031.41 GPRESSAVG: 2625300 594.528 20.7559 -62.3693 21.8688 464.486 131.377 -22.526 126.35 -1036.94 ENERGY: 2625300 6367.4116 12249.1200 5000.3514 260.7909 -113220.3290 945.5167 2.1142 0.0000 35358.9429 -53036.0815 309.7931 -88395.0244 -52849.1295 309.5837 -12248.1995 -36.4169 455366.1297 8.0178 7.3569 SMD 2625400 -26.7481 -2.20368 -21.0992 0 -0 15.5106 PRESSURE: 2625400 -11349.8 -240.695 5.88205 -240.695 -11768.1 -71.7221 19.3188 -72.6214 -13413.7 GPRESSURE: 2625400 577.916 -276.423 -89.8942 -229.814 309.541 -152.164 -230.59 -173.46 -1020.37 PRESSAVG: 2625400 711.119 -62.3931 -16.0054 -62.3931 406.762 -54.6606 3.74225 -50.1165 -1106.33 GPRESSAVG: 2625400 712.607 -66.2413 -10.9529 -66.313 407.97 -51.1237 7.9322 -56.8437 -1104.48 ENERGY: 2625400 6402.5923 12374.4284 4999.8919 260.8054 -113504.3054 1186.7027 1.1478 0.0000 35238.9863 -53039.7506 308.7421 -88278.7369 -52855.5145 309.8579 -12177.2219 -44.3040 455196.3807 3.8512 5.3658 SMD 2625500 -26.9481 -2.49208 -20.905 0 -0 1.94416 PRESSURE: 2625500 -11839.9 -368.35 202.838 -368.35 -12172.5 262.391 205.765 266.444 -13370.1 GPRESSURE: 2625500 450.182 -317.289 -2.70696 -335.317 245.211 -118.002 -0.43705 99.2647 -1249.88 PRESSAVG: 2625500 693.609 -81.8047 56.2118 -81.8047 465.236 151.944 65.1084 155.176 -1236.12 GPRESSAVG: 2625500 704.344 -84.2779 59.7997 -90.3265 457.177 145.301 58.6423 163.534 -1240.76 ENERGY: 2625500 6412.1620 12435.2723 5016.3329 247.1526 -113372.4666 1005.9318 1.8256 0.0000 35258.6431 -52995.1462 308.9143 -88253.7893 -52818.8705 309.6903 -12460.8583 -184.8275 456319.7057 -25.7576 -26.4120 SMD 2625600 -27.162 -2.47777 -20.9623 0 -0 5.86054 PRESSURE: 2625600 -11857.8 -76.5726 -44.6779 -76.5726 -11995.2 280.315 -42.8714 287.898 -13221.6 GPRESSURE: 2625600 489.163 -8.28046 -180.482 -28.8933 599.3 75.8378 -99.5644 42.8447 -1107.97 PRESSAVG: 2625600 642.715 -109.378 -5.82694 -109.378 412.701 118.232 -0.764337 121.578 -1129.91 GPRESSAVG: 2625600 637.614 -92.9593 -8.94459 -112.754 420.872 116.675 -3.38013 128.782 -1135.24 ENERGY: 2625600 6493.7422 12306.2760 5004.0444 256.2898 -113382.4353 949.4024 2.2683 0.0000 35354.1807 -53016.2317 309.7513 -88370.4124 -52835.8599 309.6478 -12358.2004 -6.5014 456118.2659 -24.8303 -25.5861 SMD 2625700 -27.4433 -2.24216 -20.9972 0 -0 8.20898 PRESSURE: 2625700 -11659.2 -165.328 -72.4683 -165.328 -12099.6 208.507 -65.144 213.156 -13427.8 GPRESSURE: 2625700 424.275 246.047 -99.2213 3.19579 209.652 13.8245 -83.8939 14.7118 -1104.94 PRESSAVG: 2625700 868.289 26.5348 -14.2915 26.5348 320.913 179.087 -6.52624 186.766 -1177.81 GPRESSAVG: 2625700 863.456 21.0552 -12.1216 31.0377 325.532 183.302 -4.58746 186.206 -1171.4 ENERGY: 2625700 6482.1253 12245.1229 4991.4933 256.4311 -113269.4722 1085.4252 1.0959 0.0000 35154.8040 -53052.9745 308.0045 -88207.7785 -52863.5694 309.7897 -12395.5413 -157.0040 455352.9923 3.7990 5.8638 SMD 2625800 -27.2767 -1.73018 -20.9715 0 -0 6.35584 PRESSURE: 2625800 -11703.2 16.2578 -164.538 16.2578 -11984.4 328.128 -150.331 329.31 -13422.7 GPRESSURE: 2625800 645.626 -87.2218 -87.111 -31.9178 476.246 129.843 -66.8873 179.67 -1213.72 PRESSAVG: 2625800 718.239 -3.79222 -42.0063 -3.79222 391.724 53.3238 -33.6389 54.5993 -1089.93 GPRESSAVG: 2625800 718.938 -17.4355 -38.4803 2.71181 386.191 46.9033 -18.9559 48.4864 -1090.65 ENERGY: 2625800 6390.4436 12347.2116 4977.4067 249.9029 -113399.4469 1094.5174 1.9150 0.0000 35383.3375 -52954.7122 310.0068 -88338.0497 -52770.4967 309.4587 -12370.1006 -30.6164 454347.5476 6.6772 4.8269 SMD 2625900 -27.1824 -1.56654 -21.19 0 -0 21.4678 PRESSURE: 2625900 -11458 30.4144 19.1835 30.4144 -11960.1 221.017 16.0016 229.363 -13001.3 GPRESSURE: 2625900 918.835 -84.656 -78.5377 1.56194 656.26 291.268 -115.147 343.209 -738.087 PRESSAVG: 2625900 727.528 -16.8444 -43.4126 -16.8444 308.452 180.679 -37.9881 184.6 -1102.75 GPRESSAVG: 2625900 725.09 1.95797 -41.1617 -32.0183 300.783 186.233 -41.2992 186.433 -1103.68 ENERGY: 2625900 6365.8291 12466.1440 5030.3281 263.0697 -113483.7991 1087.9855 1.8584 0.0000 35394.0092 -52874.5751 310.1003 -88268.5843 -52688.3948 310.2986 -12139.7819 279.0030 453380.7976 -22.2568 -25.9347 SMD 2626000 -27.4172 -1.76212 -21.1912 0 -0 21.4853 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2626000 -11149.9 62.3684 -221.882 62.3684 -11996 110.383 -214.376 113.652 -13588.2 GPRESSURE: 2626000 667.088 -95.0533 -32.3528 -1.65747 169.391 63.005 -164.755 59.9073 -1374.36 PRESSAVG: 2626000 721.854 72.6402 -85.701 72.6402 447.699 96.1363 -87.3913 101.941 -1255.13 GPRESSAVG: 2626000 719.225 61.6406 -100.077 90.0174 453.459 93.8808 -90.8466 92.2957 -1259.18 TIMING: 2626000 CPU: 61094.8, 0.0232601/step Wall: 61094.8, 0.0232601/step, 21.7998 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2626000 6380.5895 12423.9720 4987.7346 276.3112 -113311.6472 1053.4655 2.1180 0.0000 35170.5137 -53016.9427 308.1422 -88187.4564 -52833.5256 309.3106 -12244.6978 -179.2918 454608.9859 -28.5248 -28.8324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2626000 WRITING COORDINATES TO DCD FILE AT STEP 2626000 WRITING COORDINATES TO RESTART FILE AT STEP 2626000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2626000 FINISHED WRITING RESTART VELOCITIES SMD 2626100 -27.1864 -1.42233 -21.1545 0 -0 18.8639 PRESSURE: 2626100 -11698.3 -509.815 -293.217 -509.815 -11649.3 200.454 -289.932 199.111 -13408.4 GPRESSURE: 2626100 491.67 -347.677 -61.9964 -254.815 431.361 -23.019 -17.7831 89.2903 -1201.41 PRESSAVG: 2626100 646.748 -33.5884 -37.1731 -33.5884 558.369 -2.26568 -29.9201 -1.5256 -1173.19 GPRESSAVG: 2626100 646.989 -31.4534 -34.9646 -41.1523 560.634 -0.739705 -28.9421 15.2445 -1177.79 ENERGY: 2626100 6413.3346 12498.7907 4875.8530 251.6005 -113471.9319 1050.1176 1.7943 0.0000 35229.9236 -53150.5176 308.6627 -88380.4412 -52966.9823 309.2407 -12252.0137 -92.7918 454347.3386 10.6409 9.9454 SMD 2626200 -27.1144 -1.40719 -20.6204 0 0 -18.3114 PRESSURE: 2626200 -11555.4 -53.8191 88.8963 -53.8191 -11759.8 -32.0536 78.9558 -31.5407 -13048.6 GPRESSURE: 2626200 742.636 -65.6288 253.875 -54.9651 557.984 -149.352 82.4937 -116.09 -1083.98 PRESSAVG: 2626200 524.01 81.4402 40.6747 81.4402 542.616 94.9089 43.34 86.0685 -1101.04 GPRESSAVG: 2626200 531.021 76.9802 48.8232 92.062 538.152 95.0372 33.1512 74.352 -1095.41 ENERGY: 2626200 6369.2499 12389.8577 5035.9895 256.2585 -113443.2642 1066.1092 2.0476 0.0000 35174.0408 -53149.7110 308.1731 -88323.7519 -52960.5359 310.0219 -12121.2598 72.2120 453478.1221 -11.4715 -8.7461 SMD 2626300 -27.1221 -1.88368 -20.3557 0 0 -36.774 PRESSURE: 2626300 -11814.1 37.1661 -223.368 37.1661 -11706.7 161.858 -217.332 163.023 -13741.4 GPRESSURE: 2626300 185.244 -38.4106 67.3241 17.7859 499.821 -44.3864 20.2104 68.109 -1651.44 PRESSAVG: 2626300 754.767 12.0663 47.2008 12.0663 584.709 60.8531 40.7378 63.0316 -1354.3 GPRESSAVG: 2626300 752.107 11.758 32.4722 2.69282 593.621 69.5987 45.0723 65.4623 -1352.6 ENERGY: 2626300 6407.9731 12249.8436 4951.8519 257.3570 -113342.5537 977.4465 0.6366 0.0000 35335.6887 -53161.7563 309.5893 -88497.4449 -52977.1978 310.3229 -12420.7200 -322.1251 454200.2258 -4.9403 -2.2919 SMD 2626400 -27.38 -1.6505 -20.3741 0 0 -35.5655 PRESSURE: 2626400 -11631.7 -73.0224 57.342 -73.0224 -12032.2 -97.0198 87.7359 -99.6213 -14019.2 GPRESSURE: 2626400 597.501 -16.2146 89.1972 -34.3704 -9.37612 51.8502 20.0653 -141.57 -1554.88 PRESSAVG: 2626400 780.049 37.0836 68.2045 37.0836 503.539 53.7537 83.8981 56.7299 -1253.99 GPRESSAVG: 2626400 769.239 28.7292 77.3096 37.2649 503.754 47.1134 88.5163 61.7818 -1245.27 ENERGY: 2626400 6468.5540 12178.3002 4991.3322 233.6595 -113287.6706 874.1056 1.3168 0.0000 35297.9287 -53242.4736 309.2585 -88540.4023 -53050.0465 309.4132 -12561.0347 -322.2532 454290.1469 9.8654 9.2401 SMD 2626500 -27.2306 -1.95115 -20.8069 0 0 -5.56488 PRESSURE: 2626500 -11412.7 296.338 272.702 296.338 -12001.5 248.494 284.8 251.722 -13400.8 GPRESSURE: 2626500 824.202 287.614 13.0246 27.8346 500.862 331.999 132.954 148.839 -1102.85 PRESSAVG: 2626500 732.096 60.1239 59.7879 60.1239 512.319 69.4314 81.6804 67.2834 -1148.93 GPRESSAVG: 2626500 739.075 77.0473 58.5314 64.6196 510.487 67.0067 70.7109 65.9292 -1154.27 ENERGY: 2626500 6446.8024 12368.2469 4962.2970 248.0119 -113873.5147 1307.5224 1.4634 0.0000 35271.6120 -53267.5587 309.0279 -88539.1707 -53081.8085 309.2154 -12271.6569 74.0714 455000.8238 31.8294 31.7635 SMD 2626600 -27.3677 -2.19959 -20.9587 0 -0 4.91543 PRESSURE: 2626600 -11165.9 268.632 265.448 268.632 -11870 235.303 271.716 235.599 -12642.9 GPRESSURE: 2626600 924.122 57.6757 211.684 91.8808 689.438 159.355 195.114 63.5515 -596.135 PRESSAVG: 2626600 688.216 49.6418 146.475 49.6418 453.308 107.364 153.646 110.443 -1150.65 GPRESSAVG: 2626600 692.247 47.2065 142.872 44.0423 455.564 103.709 169.09 105.597 -1151.08 ENERGY: 2626600 6476.0339 12428.3723 4994.9776 255.4115 -113589.1318 1104.7193 1.3156 0.0000 35087.6833 -53240.6182 307.4165 -88328.3016 -53058.2110 309.4206 -11892.9440 339.1417 455333.5397 -3.0413 -1.0901 SMD 2626700 -27.119 -2.57579 -20.9469 0 -0 4.01965 PRESSURE: 2626700 -11348.6 165.439 -200.362 165.439 -12360.8 45.4107 -200.711 41.1729 -13349.5 GPRESSURE: 2626700 680.018 209.859 -167.337 171.303 148.995 -14.6345 -244.191 -84.3968 -1193.31 PRESSAVG: 2626700 657.667 71.2841 120.317 71.2841 344.374 117.563 123.933 113.465 -976.964 GPRESSAVG: 2626700 649.599 74.9625 121.921 68.1269 342.454 124.43 107.553 111.349 -981.4 ENERGY: 2626700 6524.1396 12223.3196 4957.6950 240.4014 -113370.6395 1121.1573 1.5742 0.0000 35154.7214 -53147.6308 308.0038 -88302.3522 -52966.2900 308.9200 -12352.9591 -121.4335 454917.0235 8.3588 3.5511 SMD 2626800 -27.0701 -2.26667 -20.5219 0 0 -25.5771 PRESSURE: 2626800 -11489.7 -184.211 173.928 -184.211 -12086.3 209.921 166.617 203.931 -13205.4 GPRESSURE: 2626800 857.581 -143.116 88.3612 -208.261 443.906 -22.0915 108.481 19.3811 -1020.68 PRESSAVG: 2626800 757.498 -39.0136 39.25 -39.0136 429.832 59.6669 34.0135 54.0054 -1182.02 GPRESSAVG: 2626800 762.025 -35.5454 46.2169 -34.8511 427.789 52.7563 43.0056 56.3587 -1183.53 ENERGY: 2626800 6488.2085 12326.9263 4952.1698 250.6981 -113642.0989 1255.3429 2.2750 0.0000 35281.3666 -53085.1117 309.1134 -88366.4783 -52899.6831 309.9603 -12260.4655 93.6031 454699.1945 1.7691 2.0940 SMD 2626900 -27.4657 -1.96803 -20.6388 0 0 -17.5221 PRESSURE: 2626900 -11986.8 -199.481 110.548 -199.481 -12331.4 329.929 105.722 332.419 -13435.1 GPRESSURE: 2626900 435.334 -137.885 131.552 -136.46 10.259 -21.4922 145.529 120.045 -1444.61 PRESSAVG: 2626900 714.188 3.07972 70.282 3.07972 410.855 110.745 64.0015 107.933 -1122.44 GPRESSAVG: 2626900 713.181 1.37061 68.1094 4.74329 412.045 108.383 56.7589 118.479 -1128.18 ENERGY: 2626900 6473.0258 12121.7067 4982.1224 248.5281 -113464.8802 1137.9271 2.1283 0.0000 35346.1836 -53153.2582 309.6813 -88499.4418 -52961.6700 308.7161 -12584.4622 -333.0047 455866.5391 0.8687 -0.9851 SMD 2627000 -27.2659 -1.66253 -20.9902 0 -0 6.81968 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2627000 -11216 -27.1788 -263.795 -27.1788 -11543.7 505.999 -271.451 515.599 -13526.3 GPRESSURE: 2627000 885.99 211.656 -226.915 -128.345 551.826 -28.1411 -240.465 267.892 -1132.43 PRESSAVG: 2627000 805.063 -99.1922 -11.5332 -99.1922 354.174 184.821 -15.606 189.166 -1244.65 GPRESSAVG: 2627000 797.618 -102.92 -11.677 -107.752 355.046 187.505 -13.8221 186.896 -1233.51 TIMING: 2627000 CPU: 61118, 0.0232449/step Wall: 61118, 0.0232449/step, 21.7792 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2627000 6382.1614 12295.8817 4950.7991 244.0190 -113511.8786 1220.3775 2.4862 0.0000 35253.1180 -53163.0358 308.8659 -88416.1537 -52975.3052 309.0587 -12095.3465 101.7966 455759.8823 -28.4724 -26.9479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2627000 WRITING COORDINATES TO DCD FILE AT STEP 2627000 WRITING COORDINATES TO RESTART FILE AT STEP 2627000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2627000 FINISHED WRITING RESTART VELOCITIES SMD 2627100 -27.3939 -2.32019 -21.0111 0 -0 8.20408 PRESSURE: 2627100 -11514.6 145.341 -114.989 145.341 -11268.4 -60.9469 -112.051 -56.3141 -13425.9 GPRESSURE: 2627100 640.44 262.534 -226.544 115.308 487.533 -77.21 34.9807 99.2664 -1263.7 PRESSAVG: 2627100 748.111 -19.0361 -18.2946 -19.0361 431.888 141.568 -18.2785 150.125 -1162.74 GPRESSAVG: 2627100 753.506 -15.1087 -18.3323 -17.6674 437.943 141.495 -12.816 148.605 -1163.49 ENERGY: 2627100 6389.4186 12268.9020 4965.3894 259.3769 -113322.4805 972.6602 2.8747 0.0000 35287.5848 -53176.2739 309.1679 -88463.8586 -52986.0527 309.5194 -12069.6232 -45.2415 455619.4281 5.7538 9.3205 SMD 2627200 -27.5645 -2.6926 -20.5808 0 0 -21.7618 PRESSURE: 2627200 -11686.7 -225.226 270.731 -225.226 -12159 141.456 272.174 151.196 -13550.4 GPRESSURE: 2627200 152.451 -78.5131 271.331 -220.059 -50.996 254.551 126.529 202.837 -1538.56 PRESSAVG: 2627200 751.308 -2.85558 18.3635 -2.85558 366.126 -17.1217 21.1268 -10.1826 -1153.87 GPRESSAVG: 2627200 753.943 -3.93487 25.1804 3.51432 364.367 -10.5263 20.9926 4.57925 -1153.02 ENERGY: 2627200 6411.9864 12214.8553 4981.2406 253.8230 -113455.2451 1176.0738 2.4762 0.0000 35281.1457 -53133.6441 309.1115 -88414.7898 -52939.2568 309.1374 -12465.3583 -479.0355 456090.2233 -12.1444 -11.5696 SMD 2627300 -27.3545 -1.87388 -20.5368 0 0 -24.89 PRESSURE: 2627300 -10818.7 176.405 -47.5355 176.405 -11820.1 320.499 -56.7132 318.341 -12752.3 GPRESSURE: 2627300 1275.14 207.399 249.045 140.982 673.967 112.918 228.129 281.178 -456.451 PRESSAVG: 2627300 800.127 64.8906 74.3716 64.8906 358.594 161.405 72.5082 164.507 -1183.73 GPRESSAVG: 2627300 802.634 63.1243 76.2462 75.0798 357.62 157.552 62.7735 151.839 -1185.06 ENERGY: 2627300 6427.8722 12192.4892 5016.4864 236.6088 -113506.9592 1339.4342 2.2802 0.0000 35184.8163 -53106.9718 308.2675 -88291.7881 -52922.7770 308.9686 -11797.0293 497.5534 455138.3149 -8.3356 -8.2689 SMD 2627400 -27.2732 -1.57164 -20.7121 0 0 -12.7757 PRESSURE: 2627400 -11696.8 303.482 -80.3906 303.482 -11820.5 253.173 -79.044 240.957 -13753.3 GPRESSURE: 2627400 518.93 -71.7413 241.861 154.693 324.075 36.8718 325.115 75.1398 -1505.1 PRESSAVG: 2627400 797.128 122.531 -37.9361 122.531 384.532 97.2682 -22.1015 82.5703 -1254.18 GPRESSAVG: 2627400 798.112 120.034 -38.1781 99.9136 378.548 101.734 -19.5788 77.6973 -1251.79 ENERGY: 2627400 6535.5001 12157.8735 5032.3670 234.9858 -113118.7953 833.6701 1.6789 0.0000 35230.1629 -53092.5571 308.6648 -88322.7200 -52902.1946 309.5795 -12423.5380 -220.6971 455806.0095 -24.1735 -25.0430 SMD 2627500 -27.4056 -1.61316 -20.9848 0 -0 6.10122 PRESSURE: 2627500 -11291.1 -239.266 -86.7725 -239.266 -11795.1 113.767 -75.239 103.501 -13635.4 GPRESSURE: 2627500 921.723 -223.227 83.9226 -126.48 194.407 197.515 46.0754 -66.6273 -1254.31 PRESSAVG: 2627500 769.515 64.4484 11.3603 64.4484 457.768 73.7601 9.1075 61.9328 -1196.42 GPRESSAVG: 2627500 769.657 63.203 2.55562 73.8207 460.119 81.7996 18.9691 52.9077 -1202.3 ENERGY: 2627500 6418.5726 12333.9012 5060.2983 253.3305 -113393.5932 1072.5273 1.3545 0.0000 35158.6959 -53094.9129 308.0386 -88253.6088 -52902.6078 309.3531 -12240.5260 -46.0594 454491.3920 10.2884 9.1580 SMD 2627600 -27.44 -1.81228 -20.7831 0 0 -7.98075 PRESSURE: 2627600 -11555.3 411.536 -336.67 411.536 -11965.1 -86.8362 -322.536 -90.1955 -13929.4 GPRESSURE: 2627600 810.804 222.329 -9.55791 51.4413 379.229 -12.1856 -163.383 124.572 -1379.35 PRESSAVG: 2627600 908.051 61.0845 -133.801 61.0845 413.28 36.1259 -120.71 31.7974 -1328.36 GPRESSAVG: 2627600 908.205 81.8383 -134.549 67.8311 416.3 32.2909 -123.859 43.8217 -1327.36 ENERGY: 2627600 6420.1091 12185.8240 5056.4596 278.8225 -113448.9197 1131.2892 1.7026 0.0000 35281.2710 -53093.4416 309.1126 -88374.7126 -52904.1469 308.9991 -12483.2757 -63.1058 454874.8166 -2.3423 -0.9532 SMD 2627700 -27.6005 -2.18094 -21.0037 0 -0 7.27386 PRESSURE: 2627700 -11886.9 -99.8115 -250.603 -99.8115 -11986.4 -427.537 -236.28 -428.455 -13773.4 GPRESSURE: 2627700 432.694 -33.5321 -125.775 -239.459 257.566 -369.599 -173.936 -160.026 -1387.46 PRESSAVG: 2627700 754.638 138.949 -45.7969 138.949 573.933 68.4828 -16.8912 61.1177 -1327.85 GPRESSAVG: 2627700 748.923 116.553 -35.4647 145.808 570.105 70.0648 -24.8757 65.5064 -1328.01 ENERGY: 2627700 6530.3387 12306.6794 4978.8224 252.5183 -113612.1699 1257.5089 1.4195 0.0000 35171.7727 -53113.1100 308.1532 -88284.8827 -52927.8597 309.5297 -12548.9161 -232.4014 455170.5917 0.2388 -2.9928 SMD 2627800 -27.2916 -1.80916 -21.061 0 -0 11.185 PRESSURE: 2627800 -11361 -630.265 -301.812 -630.265 -12061.6 -271.687 -296.55 -272.562 -13773.9 GPRESSURE: 2627800 789.527 -214.811 -112.496 -435.406 492.022 -198.938 -289.22 -270.616 -1317.47 PRESSAVG: 2627800 750.48 -72.7141 -178.876 -72.7141 488.704 -10.6011 -167.873 -12.4559 -1286.44 GPRESSAVG: 2627800 754.593 -59.6894 -172.845 -81.2102 492.167 -26.4623 -166.852 -18.4185 -1291.67 ENERGY: 2627800 6393.4945 12394.3379 5001.9307 251.8194 -113568.3094 1329.7887 0.9680 0.0000 35004.7149 -53191.2554 306.6895 -88195.9703 -52997.8535 309.0576 -12398.8290 -11.9742 455352.7423 -15.7510 -14.9691 SMD 2627900 -27.4876 -1.49349 -21.2739 0 -0 25.9064 PRESSURE: 2627900 -11001.7 -72.4853 -237.26 -72.4853 -11370 -293.794 -211.706 -309.607 -12886.8 GPRESSURE: 2627900 1205.72 31.9394 -405.629 31.2333 756.989 56.1691 -279.958 -295.465 -553.689 PRESSAVG: 2627900 659.777 -88.223 -64.3797 -88.223 488.196 -70.2795 -56.9242 -73.8908 -1184.45 GPRESSAVG: 2627900 666.56 -83.9167 -85.9867 -84.8163 483.676 -60.5351 -54.9008 -75.558 -1178.85 ENERGY: 2627900 6401.3114 12194.3510 4996.8404 243.1439 -113607.3164 1438.7789 0.6348 0.0000 35176.9846 -53155.2714 308.1989 -88332.2560 -52968.2993 308.9547 -11752.8081 469.6739 454764.9056 -12.1596 -9.5376 SMD 2628000 -27.4799 -1.78654 -21.5212 0 -0 43.0196 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2628000 -11975 44.6593 -42.1922 44.6593 -11524.1 -147.442 -47.0408 -142.716 -13610.3 GPRESSURE: 2628000 488.858 176.867 -69.641 137 434.769 42.3363 -2.40057 42.6275 -1374.25 PRESSAVG: 2628000 586.439 -111.7 -62.4051 -111.7 629.615 -9.25449 -61.9102 -7.35967 -1288.31 GPRESSAVG: 2628000 590.031 -119.294 -60.7906 -113.038 619.327 -4.59798 -56.826 -2.52674 -1293.89 TIMING: 2628000 CPU: 61141.4, 0.0233236/step Wall: 61141.4, 0.0233236/step, 21.8465 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2628000 6520.6479 12291.0503 5001.1066 238.7633 -113639.1893 1327.6334 0.3443 0.0000 35242.3691 -53017.2744 308.7717 -88259.6435 -52837.2932 309.2376 -12369.7927 -150.2091 456267.7911 -24.0837 -28.1783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2628000 WRITING COORDINATES TO DCD FILE AT STEP 2628000 WRITING COORDINATES TO RESTART FILE AT STEP 2628000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2628000 FINISHED WRITING RESTART VELOCITIES SMD 2628100 -27.5046 -2.09399 -20.5854 0 0 -22.0692 PRESSURE: 2628100 -12198.4 182 325.057 182 -11567.8 161.396 323.344 161.234 -13429 GPRESSURE: 2628100 253.465 274.291 195.85 206.944 341.295 38.428 156.898 -159.777 -1598.78 PRESSAVG: 2628100 636.358 29.1848 -19.288 29.1848 514.304 -34.2614 -21.0361 -33.3175 -1118.94 GPRESSAVG: 2628100 633.337 20.2062 -0.0429783 33.4851 519.751 -43.5663 -32.2184 -39.2603 -1114.19 ENERGY: 2628100 6410.3778 12321.1473 5039.2109 247.0420 -113262.4302 1095.3275 0.6662 0.0000 35140.6777 -53007.9807 307.8808 -88148.6584 -52824.5606 308.8671 -12398.4025 -334.6744 456649.4974 10.5739 12.9660 SMD 2628200 -27.5159 -1.79319 -20.5434 0 0 -25.0528 PRESSURE: 2628200 -11444.6 -129.007 -266.61 -129.007 -11140.3 -26.427 -261.37 -31.3812 -12935.9 GPRESSURE: 2628200 1022.89 107.73 -368.131 147.665 762.907 -132.312 -210.806 -76.4337 -938.882 PRESSAVG: 2628200 513.149 -48.3861 -2.10345 -48.3861 510.05 5.48525 -0.941384 4.3917 -1008.26 GPRESSAVG: 2628200 512.642 -40.8407 -2.32524 -54.1483 512.645 11.2933 10.6949 -0.949992 -1005.37 ENERGY: 2628200 6349.7769 12335.7681 4976.1065 241.6234 -113569.9453 1303.3504 1.7590 0.0000 35347.6307 -53013.9303 309.6940 -88361.5610 -52823.1515 309.4681 -11840.2874 282.3062 455916.3319 4.9783 6.6405 LDB: ============= START OF LOAD BALANCING ============== 61190.4 LDB: ============== END OF LOAD BALANCING =============== 61190.4 SMD 2628300 -27.4016 -1.99727 -21.1765 0 -0 18.8623 PRESSURE: 2628300 -12365.1 -76.103 -40.0313 -76.103 -12099.2 141.468 -13.6362 140.822 -13980.5 GPRESSURE: 2628300 -89.0377 57.5696 107.595 28.2608 127.11 202.354 178.905 261.953 -1556.42 PRESSAVG: 2628300 574.177 35.2456 -41.4313 35.2456 616.175 51.9935 -26.2527 52.7927 -1159.11 GPRESSAVG: 2628300 565.885 32.7919 -47.9819 36.7619 622.616 45.9285 -24.2571 54.783 -1159.49 ENERGY: 2628300 6478.7316 12267.5390 5025.9813 266.5070 -113534.8955 1119.6450 4.4093 0.0000 35407.7476 -52964.3347 310.2207 -88372.0823 -52777.3153 310.2176 -12814.9510 -506.1163 456153.5993 10.4155 9.6709 LDB: ============= START OF LOAD BALANCING ============== 61192.8 LDB: TIME 61192.8 LOAD: AVG 1.544 MAX 1.5953 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26088 LDB: TIME 61192.8 LOAD: AVG 1.544 MAX 1.5953 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26088 LDB: ============== END OF LOAD BALANCING =============== 61192.8 SMD 2628400 -27.7047 -1.77096 -21.483 0 -0 40.0896 PRESSURE: 2628400 -11111.4 -178.071 -207.419 -178.071 -11369.6 186.102 -152.493 163.296 -12572.3 GPRESSURE: 2628400 1207.96 137.623 -80.4697 -121.168 945.823 70.1221 4.25921 169.589 -154.789 PRESSAVG: 2628400 639.706 25.4974 -1.56047 25.4974 568.71 66.1647 29.6017 59.8469 -1231.74 GPRESSAVG: 2628400 635.626 29.6978 -1.74278 17.0085 565.689 71.9243 27.5473 65.5267 -1224.33 ENERGY: 2628400 6450.7423 12253.7074 5001.7971 247.4068 -113764.6965 1446.9309 3.6351 0.0000 35313.7148 -53046.7620 309.3968 -88360.4768 -52858.7128 309.9776 -11684.4297 666.3298 456204.1256 -7.7756 -7.6716 SMD 2628500 -27.2474 -1.64234 -21.4424 0 -0 37.1957 PRESSURE: 2628500 -11699.7 -90.6543 -95.4381 -90.6543 -11712.8 283.007 -76.6081 272.074 -13469.8 GPRESSURE: 2628500 448.28 148.767 -210.484 -74.7059 302.814 189.052 -13.5806 236.611 -1378.37 PRESSAVG: 2628500 628.315 7.64723 -59.1869 7.64723 481.788 120.498 -20.7152 102.392 -1106.9 GPRESSAVG: 2628500 630.492 -5.12523 -65.0375 12.3335 479.916 114.193 -33.5238 101.634 -1111.45 ENERGY: 2628500 6451.6790 12329.1158 5037.2108 255.5668 -113760.3479 1282.7478 1.6154 0.0000 35305.9174 -53096.4950 309.3285 -88402.4124 -52912.4282 309.7643 -12294.0917 -209.0935 456296.5618 1.0672 -0.3486 SMD 2628600 -27.4598 -1.46322 -21.308 0 -0 27.7888 PRESSURE: 2628600 -12080.9 -160.019 -10.4488 -160.019 -11870.8 -34.4531 17.7868 -49.2637 -13317.3 GPRESSURE: 2628600 299.426 -93.2636 101.515 -53.9102 423.895 -8.24023 -38.2388 33.9244 -1470.41 PRESSAVG: 2628600 608.467 -65.9823 -136.489 -65.9823 506.244 97.0287 -119.408 91.1584 -1061.65 GPRESSAVG: 2628600 619.743 -56.351 -136.028 -63.5513 512.802 105.33 -110.441 86.8429 -1068.64 ENERGY: 2628600 6496.8317 12240.5019 5094.6636 261.0947 -113648.6309 1416.9918 1.3875 0.0000 35011.6484 -53125.5114 306.7503 -88137.1598 -52938.2178 309.2175 -12422.9867 -249.0304 457577.4216 17.6875 21.3011 SMD 2628700 -27.2432 -1.57506 -21.2602 0 -0 24.4013 PRESSURE: 2628700 -11510.6 -83.4065 -409.65 -83.4065 -11830.8 201.773 -386.046 194.302 -13268.5 GPRESSURE: 2628700 898.403 122.143 -64.1353 82.9745 718.304 115.466 -216.925 177.411 -1103.34 PRESSAVG: 2628700 680.45 -77.9027 -96.4412 -77.9027 568.367 123.451 -60.5602 106.609 -1266.04 GPRESSAVG: 2628700 677.642 -75.8142 -90.877 -78.2202 569.07 121.259 -64.4132 104.256 -1256.75 ENERGY: 2628700 6393.3530 12108.7696 5007.8876 255.1785 -113616.9875 1586.3398 1.7362 0.0000 35239.0322 -53024.6904 308.7425 -88263.7227 -52834.6687 308.9512 -12203.2893 171.1241 457029.8851 -5.7419 -3.3456 SMD 2628800 -27.4933 -1.41712 -20.5585 0 0 -24.4201 PRESSURE: 2628800 -11354.7 -362.142 -362.149 -362.142 -11583.2 456.922 -326.908 427.196 -12982.7 GPRESSURE: 2628800 1096.16 -91.4227 -41.8055 21.9907 639.138 241.704 -75.7686 88.5038 -920.367 PRESSAVG: 2628800 643.294 -62.9338 -113.46 -62.9338 585.652 96.8685 -87.6276 82.8737 -1136.04 GPRESSAVG: 2628800 638.612 -70.4385 -110.168 -58.1406 577.418 88.4332 -86.1969 88.6436 -1139.16 ENERGY: 2628800 6403.6187 12241.1854 5090.4309 263.1211 -113886.0842 1699.6134 1.8055 0.0000 35146.1539 -53040.1553 307.9287 -88186.3092 -52857.7026 309.3081 -11973.5281 271.6441 456171.3074 30.9700 25.6238 SMD 2628900 -27.7434 -2.03378 -20.5325 0 0 -26.3011 PRESSURE: 2628900 -12053.4 -193.723 155.506 -193.723 -11812.4 248.689 183.233 233.401 -13294.3 GPRESSURE: 2628900 128.882 33.3034 149.317 -195.663 138.8 50.1901 102.911 -65.1636 -1262.98 PRESSAVG: 2628900 593.407 -105.666 -25.4512 -105.666 567.761 118.817 -11.3836 102.524 -1146.21 GPRESSAVG: 2628900 590.213 -105.221 -27.8257 -108.388 559.843 122.084 -9.66182 91.647 -1148.18 ENERGY: 2628900 6415.9344 12136.9238 5048.8039 252.4327 -113416.5114 1244.0135 1.3664 0.0000 35324.0102 -52993.0265 309.4870 -88317.0367 -52808.2828 308.6429 -12386.7148 -331.7666 457469.7349 4.9862 0.6260 SMD 2629000 -27.6713 -2.18582 -20.707 0 0 -14.2416 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2629000 -11649.7 199.625 -354.628 199.625 -11254 223.941 -334.15 213.299 -12968.7 GPRESSURE: 2629000 605.2 82.1507 -102.206 129.533 735.232 288.755 -271.993 17.9122 -1005.54 PRESSAVG: 2629000 645.483 -56.886 -52.0277 -56.886 453.138 166.51 -20.5032 153.834 -1032.57 GPRESSAVG: 2629000 647.251 -60.0401 -58.7345 -50.5018 457.457 168.075 -22.2015 165.456 -1036.25 TIMING: 2629000 CPU: 61164.7, 0.0233833/step Wall: 61164.7, 0.0233833/step, 21.8958 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2629000 6431.7895 12270.7788 5023.9165 252.4987 -113563.0292 1374.2982 1.3314 0.0000 35179.7285 -53028.6876 308.2229 -88208.4161 -52843.5565 308.9971 -11957.4802 111.6305 456560.3904 22.0169 22.8205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2629000 WRITING COORDINATES TO DCD FILE AT STEP 2629000 WRITING COORDINATES TO RESTART FILE AT STEP 2629000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2629000 FINISHED WRITING RESTART VELOCITIES SMD 2629100 -27.4094 -2.25855 -21.2861 0 -0 25.9213 PRESSURE: 2629100 -11787.5 -38.3942 246.64 -38.3942 -11650.5 -21.2616 261.752 -29.6345 -13287.5 GPRESSURE: 2629100 403.79 -66.4398 255.695 37.2365 394.222 42.1533 72.0434 -15.9035 -1222.74 PRESSAVG: 2629100 528.935 0.888759 -58.3239 0.888759 526.339 71.7662 -39.2296 61.6683 -1073.18 GPRESSAVG: 2629100 531.553 11.5816 -59.5339 1.10846 531.295 73.3664 -41.6812 57.7637 -1073.72 ENERGY: 2629100 6518.4635 12317.9630 5029.8783 238.5682 -113522.0363 1266.5377 2.3331 0.0000 35161.7595 -52986.5331 308.0655 -88148.2925 -52798.5878 308.9226 -12241.8349 -141.5767 456468.9164 -5.9680 -3.6253 SMD 2629200 -27.6769 -1.96807 -21.2265 0 -0 21.7113 PRESSURE: 2629200 -11944.6 -183.149 120.359 -183.149 -11471.9 -102.927 137.045 -118.514 -13029.9 GPRESSURE: 2629200 250.843 -80.8149 -127.728 -168.988 308.115 -114.848 -71.8191 -82.491 -924.388 PRESSAVG: 2629200 531.758 47.9558 -70.2379 47.9558 470.304 4.9746 -58.0618 -5.33264 -995.989 GPRESSAVG: 2629200 529.353 43.1291 -71.8466 39.4166 463.679 13.607 -64.3351 -5.25895 -988.59 ENERGY: 2629200 6458.8124 12157.8427 5055.0425 250.6267 -113199.6650 1061.4309 1.6556 0.0000 35220.0053 -52994.2488 308.5758 -88214.2542 -52802.6728 309.7411 -12148.7664 -121.8097 456747.0919 2.0242 1.4808 SMD 2629300 -27.6132 -1.92719 -21.3245 0 -0 28.4525 PRESSURE: 2629300 -11710.2 -421.467 -88.979 -421.467 -11603.7 -39.1722 -74.6668 -39.6139 -13261.1 GPRESSURE: 2629300 542.986 -286.471 -184.582 -111.073 298.047 127.576 -233.657 -65.2063 -1168.3 PRESSAVG: 2629300 648.528 33.2417 -21.7074 33.2417 410.512 -72.0044 -3.87431 -76.3057 -1049.64 GPRESSAVG: 2629300 645.361 32.3851 -7.41722 41.853 419.78 -73.2904 8.51187 -70.808 -1042.95 ENERGY: 2629300 6438.1075 12270.6352 5037.0265 266.4742 -113151.2272 1084.9720 1.3006 0.0000 34942.0267 -53110.6845 306.1403 -88052.7112 -52929.7387 308.3819 -12191.6709 -109.0886 457410.3502 3.1327 7.3986 SMD 2629400 -27.8136 -2.12012 -20.9676 0 -0 3.58582 PRESSURE: 2629400 -11485.6 80.8289 431.299 80.8289 -11998.7 -441.145 462.872 -450.366 -12446 GPRESSURE: 2629400 722.069 139.991 337.13 160.785 45.5883 -258.373 434.528 -201.584 -575.192 PRESSAVG: 2629400 479.265 62.5036 -48.0367 62.5036 461.997 -88.373 -28.1497 -92.4041 -1003.56 GPRESSAVG: 2629400 482.803 56.7629 -51.5761 53.1424 467.621 -81.8361 -26.1229 -94.0322 -1012.35 ENERGY: 2629400 6370.0257 12174.6388 5047.4426 242.2955 -113336.4506 1222.7618 1.4431 0.0000 35108.1506 -53169.6926 307.5958 -88277.8432 -52979.8986 307.9842 -11976.7606 64.1551 456464.2666 -20.7671 -20.6427 SMD 2629500 -27.8901 -2.21094 -20.7989 0 0 -8.20488 PRESSURE: 2629500 -12214.8 -89.6427 107.228 -89.6427 -11957.9 -310.662 140.64 -319.682 -13210.7 GPRESSURE: 2629500 454.297 -35.4439 122.966 -83.1217 386.911 -79.5456 39.31 -144.221 -1147.61 PRESSAVG: 2629500 547.735 -19.779 64.6027 -19.779 410.993 -69.9439 92.8978 -76.6851 -1035.68 GPRESSAVG: 2629500 546.072 -8.1462 73.3539 -20.8229 410.291 -78.9681 85.0718 -73.0779 -1044.78 ENERGY: 2629500 6437.5578 12234.6323 5055.3513 269.6003 -113491.0675 1211.9146 1.4965 0.0000 35203.0959 -53077.4187 308.4276 -88280.5147 -52892.3033 308.8677 -12461.1527 -102.1343 456342.3698 -25.6506 -29.4714 SMD 2629600 -27.7776 -2.30509 -20.9489 0 -0 2.14691 PRESSURE: 2629600 -11669.5 116.219 -148.804 116.219 -12436 -18.4332 -140.742 -19.2166 -13060.8 GPRESSURE: 2629600 688.149 -34.3214 88.9942 84.2274 -106.048 -22.7794 0.392528 93.6164 -1032.43 PRESSAVG: 2629600 540.177 7.83387 0.585074 7.83387 529.322 -36.0892 14.1585 -37.3088 -1112.12 GPRESSAVG: 2629600 540.884 -1.43587 -9.3419 13.8543 527.899 -31.749 15.5189 -37.265 -1108.84 ENERGY: 2629600 6430.4372 12300.4819 5052.9782 243.0229 -113599.7203 1174.0175 1.6680 0.0000 35242.2154 -53154.8994 308.7704 -88397.1147 -52966.3560 308.8534 -12388.7752 -150.1102 455955.7376 -14.2055 -13.3538 SMD 2629700 -27.5908 -2.35539 -21.091 0 -0 11.949 PRESSURE: 2629700 -11511.9 47.796 -207.505 47.796 -11819.8 -88.9024 -194.272 -82.3691 -13587.4 GPRESSURE: 2629700 694.209 -59.4915 -115.267 108.487 97.5514 124.468 100.7 -69.4028 -1449.47 PRESSAVG: 2629700 619.95 -17.2063 39.038 -17.2063 515.783 101.797 49.6751 104.283 -1133.15 GPRESSAVG: 2629700 615.467 -13.0616 41.2761 -15.2112 510.162 101.754 53.8949 101.518 -1135.75 ENERGY: 2629700 6369.9518 12216.8771 5025.5419 256.9597 -113623.3406 1346.6444 1.6957 0.0000 35186.5596 -53219.1104 308.2828 -88405.6700 -53024.6221 308.7168 -12306.3591 -219.2349 456361.5030 0.8612 -3.3752 SMD 2629800 -27.4514 -2.17668 -20.4898 0 0 -29.8889 PRESSURE: 2629800 -11851.4 433.732 231.506 433.732 -11391.6 -52.2351 260.527 -40.4011 -13570.7 GPRESSURE: 2629800 732.155 452.217 266.143 365.6 1079.15 -95.2685 109.596 -65.4866 -1318.41 PRESSAVG: 2629800 590.489 94.345 43.5931 94.345 542.102 -19.7901 67.0963 -11.785 -1148.8 GPRESSAVG: 2629800 592.956 91.5076 38.6657 97.3983 547.561 -29.1341 64.8261 -5.38437 -1143.23 ENERGY: 2629800 6507.3155 12350.2089 5064.0229 255.8913 -113836.1103 1535.8003 2.2084 0.0000 35017.5503 -53103.1128 306.8020 -88120.6631 -52927.2599 308.8951 -12271.2207 164.2951 455408.7832 -5.4042 -0.9039 SMD 2629900 -27.4557 -2.09364 -20.7849 0 0 -9.45518 PRESSURE: 2629900 -11659.5 147.471 142.466 147.471 -11556.6 249.361 171.749 257.139 -12858.2 GPRESSURE: 2629900 734.406 265.065 126.92 203.617 759.597 25.7106 203.773 309.709 -651.295 PRESSAVG: 2629900 471.145 48.7679 -5.92535 48.7679 532.648 -53.254 22.5118 -43.5618 -1049.62 GPRESSAVG: 2629900 474.443 50.4335 -2.64719 50.1837 523.601 -42.409 13.0835 -47.0553 -1048.24 ENERGY: 2629900 6411.1365 12370.0237 4990.5952 238.2345 -113533.0036 1312.7233 2.3288 0.0000 35094.1211 -53113.8406 307.4729 -88207.9617 -52928.3532 308.5165 -12024.7754 280.9026 455056.7374 -15.2754 -16.7305 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2630000 -27.4391 -1.74771 -20.9857 0 -0 4.4273 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2630000 -11574.9 -7.43792 -289.155 -7.43792 -11620.7 274.001 -269.766 284.763 -13266.7 GPRESSURE: 2630000 587.858 150.531 -320.306 -36.9935 548.188 119.478 -244.575 120.226 -1273.22 PRESSAVG: 2630000 584.485 46.5009 16.991 46.5009 548.25 89.663 42.3044 99.367 -1131.34 GPRESSAVG: 2630000 580.387 54.0135 15.7279 30.5753 545.378 81.6808 46.6941 103.774 -1135.14 TIMING: 2630000 CPU: 61188.1, 0.0233461/step Wall: 61188.1, 0.0233461/step, 21.8545 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630000 6385.1833 12296.2990 5021.9898 255.0110 -113678.4178 1366.8570 2.8549 0.0000 35282.5854 -53067.6373 309.1241 -88350.2227 -52882.4626 309.2583 -12154.0875 -45.7263 456124.3710 0.4637 -3.1245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2630000 WRITING COORDINATES TO DCD FILE AT STEP 2630000 WRITING COORDINATES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART VELOCITIES SMD 2630100 -27.4747 -1.46543 -21.1705 0 -0 17.1981 PRESSURE: 2630100 -11882.8 -32.1862 -276.592 -32.1862 -11766.2 -350.291 -255.927 -347.86 -12984.6 GPRESSURE: 2630100 216.356 27.6972 80.2114 -216.897 240.233 -204.156 53.2197 -56.7665 -955.908 PRESSAVG: 2630100 409.321 -24.7145 -34.773 -24.7145 595.421 63.0012 -20.0127 70.9363 -1029.51 GPRESSAVG: 2630100 408.478 -34.1813 -37.4685 -21.7074 604.482 71.9395 -16.144 60.8004 -1023.42 ENERGY: 2630100 6421.9139 12318.4550 5003.8333 268.2390 -113480.7911 1176.3139 3.0803 0.0000 35172.0960 -53116.8597 308.1560 -88288.9558 -52925.7459 308.9712 -12211.1971 -166.4396 456584.1135 -8.2549 -3.4875 SMD 2630200 -27.3554 -1.54274 -20.8652 0 0 -4.08265 PRESSURE: 2630200 -11362.2 -240.979 -282.206 -240.979 -11250 -293.283 -255.464 -296.9 -13323 GPRESSURE: 2630200 606.043 -167.031 145.926 -297.163 541.598 -209.731 16.3428 -196.006 -1229.92 PRESSAVG: 2630200 488.236 -19.3005 -68.2718 -19.3005 525.658 18.046 -40.0845 12.7985 -1084.22 GPRESSAVG: 2630200 497.837 -18.4306 -57.1265 -15.3093 522.748 7.38223 -37.5435 15.6966 -1078.38 ENERGY: 2630200 6320.3926 12180.5169 5063.6993 245.6672 -113281.2774 1071.7912 2.4263 0.0000 35256.8666 -53139.9173 308.8987 -88396.7838 -52949.7307 308.0890 -11978.3824 -27.4273 455846.5048 -23.4420 -19.2640 SMD 2630300 -27.4873 -1.77533 -21.1354 0 -0 14.6215 PRESSURE: 2630300 -11457.6 -82.3842 -16.28 -82.3842 -11568.4 387.615 -10.5212 386.619 -12975.7 GPRESSURE: 2630300 739.067 41.5102 236.097 -200.442 702.277 291.353 182.11 328.591 -935.154 PRESSAVG: 2630300 550.006 -59.5598 51.5452 -59.5598 627.202 -4.43561 64.3102 -6.82785 -1130.64 GPRESSAVG: 2630300 543.785 -56.1608 38.1171 -57.1105 627.931 -5.1693 64.3751 -15.6039 -1133.75 ENERGY: 2630300 6392.4904 12207.6085 5029.9252 249.0652 -113495.5465 1208.3400 1.9118 0.0000 35350.3874 -53055.8181 309.7181 -88406.2055 -52874.0142 309.0906 -12000.5605 168.7300 455852.6291 15.5239 12.6556 SMD 2630400 -27.4631 -1.40333 -21.1631 0 -0 16.4743 PRESSURE: 2630400 -11532.2 257.78 361.268 257.78 -11623.4 190.149 379.73 186.101 -13023.6 GPRESSURE: 2630400 788.358 148.512 305.944 42.5923 443.495 422.714 465.324 38.6142 -956.809 PRESSAVG: 2630400 494.526 -37.1662 54.8802 -37.1662 549.914 53.2214 64.3695 55.4811 -1046.4 GPRESSAVG: 2630400 496.954 -31.4872 57.7379 -52.0631 548.629 49.0665 65.5754 54.8539 -1049.47 ENERGY: 2630400 6303.8831 12432.3357 4981.9674 257.0186 -113219.2979 1174.2724 2.2170 0.0000 35045.3070 -53022.2967 307.0452 -88067.6037 -52841.7516 309.2609 -12059.7627 91.6812 455944.6007 -0.6522 -1.2941 SMD 2630500 -27.2823 -1.37668 -21.344 0 -0 28.9743 PRESSURE: 2630500 -11745.1 219.95 119.149 219.95 -12001.3 182.627 137.643 189.91 -13159.9 GPRESSURE: 2630500 526.655 178.671 205.112 162.52 321.987 41.2546 152.878 130.296 -1152.1 PRESSAVG: 2630500 628.47 -56.5775 75.1009 -56.5775 422.986 90.124 88.3951 95.861 -1101.48 GPRESSAVG: 2630500 623.558 -67.5271 82.999 -39.8589 427.841 93.4258 75.8094 101.294 -1100.32 ENERGY: 2630500 6445.1288 12192.2472 4960.5375 245.9061 -113253.8764 1122.9062 2.7725 0.0000 35270.0701 -53014.3080 309.0144 -88284.3781 -52821.0012 309.6305 -12302.1182 -101.1519 455375.4651 -16.6729 -16.3059 SMD 2630600 -27.6235 -1.92917 -20.6708 0 0 -17.8686 PRESSURE: 2630600 -12150.6 -288.485 87.6852 -288.485 -11841.3 293.421 98.9691 306.047 -13667.2 GPRESSURE: 2630600 279.016 -126.546 -117.738 -196.658 510.62 317.616 -64.2017 -23.7137 -1711.34 PRESSAVG: 2630600 731.582 13.7919 30.1137 13.7919 527.086 92.4876 56.4952 99.8801 -1212.85 GPRESSAVG: 2630600 738.711 18.0918 29.2114 14.4958 524.947 98.2478 56.5886 99.6569 -1219.35 ENERGY: 2630600 6469.2308 12314.4119 5072.9096 244.3824 -113562.5554 1325.7377 1.3067 0.0000 35147.5171 -52987.0592 307.9407 -88134.5763 -52805.4700 309.5205 -12553.0311 -307.2330 454712.5495 15.2737 14.7694 SMD 2630700 -27.6743 -2.65744 -20.9533 0 -0 1.69092 PRESSURE: 2630700 -11785.1 151.037 159.293 151.037 -11690.7 -16.5597 177.422 -7.36354 -13090.9 GPRESSURE: 2630700 782.57 187.153 51.9518 100.895 673.493 221.191 97.7593 -124.707 -1103.75 PRESSAVG: 2630700 520.39 -47.2752 -31.6183 -47.2752 541.189 39.082 -15.3317 50.1471 -1074.49 GPRESSAVG: 2630700 525.045 -47.2778 -33.5387 -41.4549 549.194 35.2253 -5.30057 52.8319 -1068.64 ENERGY: 2630700 6513.5473 12330.3807 5067.6833 261.2024 -113278.7757 1097.2698 1.3557 0.0000 35064.6031 -52942.7336 307.2142 -88007.3367 -52760.2889 309.0548 -12188.9081 117.4367 455560.8446 -4.3034 1.8675 SMD 2630800 -27.8847 -2.53493 -20.5082 0 0 -29.3031 PRESSURE: 2630800 -11703.8 226.807 -52.0142 226.807 -11880.6 167.083 -33.6956 178.573 -13474.3 GPRESSURE: 2630800 492.257 20.0551 -241.596 162.362 529.604 292.003 -141.575 81.8845 -1371.29 PRESSAVG: 2630800 642.336 20.9114 -29.0072 20.9114 472.696 -28.7036 -8.98306 -20.5908 -1081.97 GPRESSAVG: 2630800 627.576 14.5616 -24.1089 6.52967 470.112 -32.3903 -10.9038 -14.755 -1082.53 ENERGY: 2630800 6395.1757 12272.3050 5010.4792 262.3728 -113162.1580 1051.7925 1.4730 0.0000 35304.8891 -52863.6707 309.3195 -88168.5598 -52681.7885 309.9609 -12352.9000 -116.4769 455004.8319 11.0218 5.0533 SMD 2630900 -27.444 -2.51808 -20.4054 0 0 -36.5188 PRESSURE: 2630900 -12424.3 -177.874 -151.531 -177.874 -12033.9 -220.465 -133.327 -219.125 -13430.6 GPRESSURE: 2630900 150.889 -84.8693 -10.0161 -45.3492 512.284 -91.6982 -127.872 33.3506 -1218.19 PRESSAVG: 2630900 573.561 -40.0338 -50.4465 -40.0338 616.873 60.3232 -30.2349 66.9402 -1102.98 GPRESSAVG: 2630900 579.426 -36.974 -60.6308 -36.8341 617.012 65.9232 -24.087 55.3217 -1096.36 ENERGY: 2630900 6610.0899 12318.4053 5053.9340 247.9959 -113471.4142 1192.1199 1.5002 0.0000 35261.1884 -52786.1805 308.9366 -88047.3690 -52599.2507 309.3604 -12629.6049 -185.0047 454513.0029 29.1526 33.3606 SMD 2631000 -27.0994 -2.22378 -20.4351 0 0 -34.5213 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2631000 -11913.8 -120.39 33.9229 -120.39 -11676.6 -531.809 43.4349 -525.642 -13421.6 GPRESSURE: 2631000 651.225 33.8837 75.7942 -134.493 482.468 -246.773 138.867 -436.816 -1351.37 PRESSAVG: 2631000 617.571 -70.869 -6.11133 -70.869 655.532 -99.6586 8.74564 -94.8116 -1265.07 GPRESSAVG: 2631000 621.086 -70.4255 6.63823 -53.538 648.673 -108.652 7.39471 -82.6649 -1271.3 TIMING: 2631000 CPU: 61211.3, 0.0232112/step Wall: 61211.3, 0.0232112/step, 21.7218 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2631000 6512.2825 12448.1991 5065.3356 251.3903 -113564.1200 1293.8568 1.4553 0.0000 35136.7725 -52854.8279 307.8465 -87991.6005 -52676.7977 310.1362 -12337.3414 -72.5592 453967.6049 2.6775 -0.5142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2631000 WRITING COORDINATES TO DCD FILE AT STEP 2631000 WRITING COORDINATES TO RESTART FILE AT STEP 2631000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2631000 FINISHED WRITING RESTART VELOCITIES SMD 2631100 -27.4547 -1.85862 -21.0842 0 -0 10.5078 PRESSURE: 2631100 -10831.8 -210.217 -403.196 -210.217 -11372.2 -454.606 -388.992 -456.121 -12812 GPRESSURE: 2631100 1166.84 -165.263 -225.996 -54.737 929.2 -283.991 -90.1056 -366.39 -738.692 PRESSAVG: 2631100 788.48 -108.276 -64.0386 -108.276 482.376 -104.145 -51.9716 -104.152 -1203.8 GPRESSAVG: 2631100 770.924 -111.845 -71.5434 -113.19 486.855 -97.7123 -47.7792 -108.075 -1209.79 ENERGY: 2631100 6437.4577 12263.7321 5049.1037 248.2365 -113669.4620 1432.6375 0.7604 0.0000 35373.3860 -52864.1480 309.9196 -88237.5340 -52681.6020 309.9937 -11671.9921 452.4484 454164.5497 22.3536 15.9954 SMD 2631200 -27.303 -1.81676 -21.0115 0 -0 5.38212 PRESSURE: 2631200 -11199.1 -679.814 125.991 -679.814 -11235.6 20.5774 156.11 10.6114 -13123.2 GPRESSURE: 2631200 692.023 -176.029 255.265 -174.88 1042.91 -26.6611 145.728 -102.617 -986.046 PRESSAVG: 2631200 600.484 -201.702 -7.23681 -201.702 541.964 -31.0266 32.3709 -45.8507 -1214.25 GPRESSAVG: 2631200 602.251 -195.287 -11.7948 -212.862 549.218 -25.5955 38.9281 -46.9506 -1206.4 ENERGY: 2631200 6362.1589 12401.4135 5008.1304 253.7472 -113460.1965 1320.4903 2.3883 0.0000 35235.0605 -52876.8073 308.7077 -88111.8678 -52692.8664 309.9713 -11852.6547 249.6296 454797.3577 -23.9331 -18.3114 SMD 2631300 -26.7754 -1.80644 -20.9024 0 0 -2.26568 PRESSURE: 2631300 -11901.2 -200.588 -111.445 -200.588 -11966.9 -81.4541 -97.976 -85.9616 -13307.3 GPRESSURE: 2631300 362.529 -35.4924 -55.657 -101.123 558.534 -19.295 18.5393 50.691 -1060.85 PRESSAVG: 2631300 642.995 -156.26 33.4574 -156.26 597.34 -59.9496 58.0855 -64.4016 -1283.82 GPRESSAVG: 2631300 663.56 -152.983 45.6097 -152.725 598.576 -66.6206 48.4285 -69.2972 -1287.88 ENERGY: 2631300 6525.5572 12385.6414 4956.6351 249.9896 -113587.3030 1404.3648 3.0879 0.0000 35297.9627 -52764.0644 309.2588 -88062.0270 -52579.9269 310.5214 -12391.8089 -46.5970 455866.0815 -14.4933 -8.5827 SMD 2631400 -27.5069 -1.77253 -20.6657 0 0 -18.7829 PRESSURE: 2631400 -11619.5 187.954 -46.8388 187.954 -12651.3 -333.068 -34.0296 -341.296 -14374.2 GPRESSURE: 2631400 429.032 111.835 52.3213 135.807 -141.636 -116.735 -47.4694 -99.6237 -1906.25 PRESSAVG: 2631400 733.62 -115.387 45.6494 -115.387 637.988 -127.399 56.842 -135.838 -1248.32 GPRESSAVG: 2631400 724.958 -111.867 37.8479 -110.204 632.454 -122.452 58.0776 -124.069 -1238.05 ENERGY: 2631400 6431.4452 12413.4206 5055.7269 259.9442 -113518.1412 1196.7689 2.2014 0.0000 35408.1700 -52750.4641 310.2244 -88158.6341 -52562.9200 311.8729 -12881.6489 -539.6191 456115.3251 41.0959 39.7866 SMD 2631500 -27.4361 -1.62109 -20.7581 0 0 -12.4332 PRESSURE: 2631500 -11606.7 -251.554 340.59 -251.554 -11231.2 -192.371 356.273 -200.889 -13170.5 GPRESSURE: 2631500 607.5 -157.235 250.908 -95.7624 955.297 10.4059 279.151 -2.41634 -1047.19 PRESSAVG: 2631500 556.118 -129.382 161.037 -129.382 577.826 -164.463 184.65 -176.15 -1163.56 GPRESSAVG: 2631500 558.34 -124.001 160.735 -134.104 562.822 -164.308 177.59 -180.295 -1174.08 ENERGY: 2631500 6462.0472 12248.7525 5010.1007 256.7247 -113624.3227 1240.0740 3.0972 0.0000 35592.3274 -52811.1990 311.8378 -88403.5264 -52617.8472 311.2642 -12002.8160 171.8678 455178.6636 -9.8724 -17.6400 SMD 2631600 -27.377 -2.04324 -20.9397 0 -0 0.115212 PRESSURE: 2631600 -11648.3 -350.385 133.765 -350.385 -11742.1 -8.48192 151.641 -10.279 -13314.1 GPRESSURE: 2631600 514.021 -181.582 170.56 -237.595 586.101 125.925 82.676 45.5461 -1171.85 PRESSAVG: 2631600 686.297 -81.9629 43.8832 -81.9629 508.307 -120.257 57.7497 -125.878 -1176.41 GPRESSAVG: 2631600 680.342 -86.2862 41.5533 -65.9928 520.758 -121.069 63.8716 -126.344 -1175.42 ENERGY: 2631600 6328.0490 12331.3174 5035.0853 235.9193 -113511.5433 1255.4855 1.4813 0.0000 35397.6637 -52926.5418 310.1323 -88324.2055 -52732.4610 310.5125 -12234.8158 -23.9099 454911.2851 6.0663 8.5592 SMD 2631700 -27.4581 -1.77199 -20.7405 0 0 -13.7922 PRESSURE: 2631700 -11486.8 -367.595 380.462 -367.595 -12175.8 475.59 401.708 480.059 -13558 GPRESSURE: 2631700 710.902 -136.668 313.107 -232.122 283.212 304.5 372.795 60.5144 -1564.93 PRESSAVG: 2631700 738.015 -215.587 52.7396 -215.587 531.164 5.54768 75.2033 5.32902 -1272.51 GPRESSAVG: 2631700 744.973 -216.901 56.7709 -229.362 534.041 12.8963 66.1687 -0.576502 -1275.94 ENERGY: 2631700 6492.0526 12331.2042 5064.2555 257.0201 -113711.1135 1202.8188 2.4805 0.0000 35434.7590 -52926.5228 310.4573 -88361.2819 -52735.1090 310.6687 -12406.8484 -190.2734 454937.3185 -1.1116 1.0243 SMD 2631800 -27.4929 -1.77905 -20.8509 0 0 -6.19376 PRESSURE: 2631800 -10992.3 -231.744 39.3938 -231.744 -11439.2 117.189 55.6487 113.354 -13374.5 GPRESSURE: 2631800 964.351 -89.0531 134.747 8.56691 488.808 28.3522 93.8263 109.786 -1499.18 PRESSAVG: 2631800 793.417 -218.697 105.433 -218.697 579.591 -95.2844 121.135 -93.2467 -1279.52 GPRESSAVG: 2631800 784.694 -219.857 107.865 -216.619 575.842 -98.2228 136.525 -88.2599 -1276.74 ENERGY: 2631800 6439.5612 12201.5650 5011.8900 250.6798 -113153.3688 952.7101 1.1733 0.0000 35284.4745 -53011.3150 309.1406 -88295.7895 -52822.0185 310.2385 -11935.3473 -15.3411 455522.3422 31.1639 27.9306 SMD 2631900 -27.1308 -1.79676 -20.4473 0 0 -34.3046 PRESSURE: 2631900 -10718 -48.8661 85.4172 -48.8661 -11268.8 200.872 84.2672 200.338 -13031.1 GPRESSURE: 2631900 1264.39 154.47 196.131 -71.9595 896.59 154.13 236.588 66.509 -908.684 PRESSAVG: 2631900 725.102 -120.917 17.1564 -120.917 464.082 -43.2592 25.9166 -46.7307 -1255.22 GPRESSAVG: 2631900 733.923 -121.774 20.3073 -123.62 470.578 -44.6083 20.9665 -39.7094 -1252.49 ENERGY: 2631900 6389.9646 12273.7088 5032.4726 236.0224 -113613.3076 1252.1516 1.4234 0.0000 35421.5428 -53006.0214 310.3415 -88427.5642 -52817.0977 309.9916 -11672.6293 417.4308 453827.8906 -22.0133 -15.9954 SMD 2632000 -26.9423 -1.77034 -20.2454 0 0 -48.3957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2632000 WRITING COORDINATES TO RESTART FILE AT STEP 2632000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2632000 -11594 -0.513842 -278.819 -0.513842 -11652.8 106.846 -262.628 103.712 -13696.5 GPRESSURE: 2632000 554.059 58.4117 -104.69 57.4865 662.249 19.8587 -167.023 76.8903 -1499.97 PRESSAVG: 2632000 732.566 -170.055 -24.4116 -170.055 417.642 -0.967452 -16.6565 -1.33576 -1242.54 GPRESSAVG: 2632000 735.025 -168.177 -38.1578 -171.752 409.571 -4.37022 -11.771 -11.509 -1231 TIMING: 2632000 CPU: 61234.5, 0.0232019/step Wall: 61234.5, 0.0232019/step, 21.7067 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2632000 6407.1057 12315.5758 5038.4622 247.2995 -113306.3479 1102.3070 1.4389 0.0000 35136.3945 -53057.7643 307.8432 -88194.1587 -52870.0551 309.7691 -12314.4436 -94.5539 454917.7528 -30.7786 -28.8029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2632000 WRITING VELOCITIES TO RESTART FILE AT STEP 2632000 FINISHED WRITING RESTART VELOCITIES SMD 2632100 -27.7617 -1.59969 -20.4682 0 0 -32.9872 PRESSURE: 2632100 -11740.6 -203.278 -458.415 -203.278 -12042.1 -135.325 -390.192 -160.021 -13584.5 GPRESSURE: 2632100 940.799 -159.417 -351.046 -108.779 848.496 -126.402 -252.264 -83.911 -1064.64 PRESSAVG: 2632100 741.013 -58.5574 -120.853 -58.5574 511.316 4.6375 -87.2943 -3.48117 -1242.49 GPRESSAVG: 2632100 744.767 -54.1043 -118.305 -66.4272 518.15 4.21769 -95.6314 -6.05401 -1254.93 ENERGY: 2632100 6522.9903 12303.3447 5016.9396 258.4568 -113798.1438 1363.2052 1.0508 0.0000 35258.6277 -53073.5287 308.9142 -88332.1564 -52887.0089 309.3402 -12455.7109 241.5516 454143.7575 3.2795 2.6639 SMD 2632200 -27.2688 -2.39532 -20.3143 0 0 -43.7532 PRESSURE: 2632200 -12070.7 -266.965 -184.231 -266.965 -12293.7 -112.061 -162.912 -112.322 -14044.1 GPRESSURE: 2632200 524.296 -92.2154 76.4935 -31.2204 148.528 -258.704 14.9376 -93.6369 -1436.28 PRESSAVG: 2632200 777.407 -60.6313 -55.413 -60.6313 556.272 -32.3608 -29.7712 -34.5961 -1303.33 GPRESSAVG: 2632200 771.066 -87.1863 -58.0694 -44.6602 545.772 -34.9203 -32.3588 -12.0029 -1300.61 ENERGY: 2632200 6498.7558 12379.8485 5072.2436 253.9322 -113458.4431 970.0527 1.2288 0.0000 35186.1002 -53096.2813 308.2787 -88282.3814 -52916.7007 309.5804 -12802.8353 -254.4866 455544.9336 10.1157 5.4106 LDB: ============= START OF LOAD BALANCING ============== 61283.6 LDB: ============== END OF LOAD BALANCING =============== 61283.6 SMD 2632300 -27.5797 -3.10168 -20.3533 0 0 -41.1082 PRESSURE: 2632300 -11210.1 -197.187 -285.386 -197.187 -11765.7 59.5239 -280.292 61.5205 -13522 GPRESSURE: 2632300 1070.52 -76.0449 -186.857 -166.451 497.154 231.956 -120.404 64.7542 -1243.58 PRESSAVG: 2632300 755.427 -53.9496 -100.91 -53.9496 506.069 -25.228 -92.3113 -24.1963 -1259.37 GPRESSAVG: 2632300 744.595 -36.923 -102.03 -55.4779 511.744 -13.7491 -90.9549 -42.6339 -1260.85 ENERGY: 2632300 6506.3019 12373.9905 5056.3148 263.8690 -113617.1683 1059.8803 0.4012 0.0000 35194.6901 -53161.7204 308.3540 -88356.4105 -52980.4357 309.0027 -12165.9266 108.0327 455395.6045 0.7077 -1.5025 LDB: ============= START OF LOAD BALANCING ============== 61285.9 LDB: TIME 61285.9 LOAD: AVG 1.54562 MAX 1.58007 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26379 LDB: TIME 61285.9 LOAD: AVG 1.54562 MAX 1.58007 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26379 LDB: ============== END OF LOAD BALANCING =============== 61285.9 SMD 2632400 -27.7331 -2.91869 -20.1361 0 0 -56.2726 PRESSURE: 2632400 -11822.4 316.851 -23.9007 316.851 -11487.4 -138.25 -15.3868 -138.093 -13359.6 GPRESSURE: 2632400 485.74 172.486 48.8745 125.184 647.678 -42.2173 -144.971 65.397 -995.709 PRESSAVG: 2632400 789.398 105.922 -30.6454 105.922 488.612 -130.634 -22.7092 -127.123 -1164.47 GPRESSAVG: 2632400 793.976 105.07 -32.9761 101.348 483.713 -129.144 -11.0713 -131.929 -1161.04 ENERGY: 2632400 6412.3522 12329.2621 5042.1668 250.4904 -113425.5425 1084.9887 0.9577 0.0000 35129.5423 -53175.7821 307.7832 -88305.3245 -52992.1188 308.8740 -12223.1320 45.9032 454697.4520 37.8469 38.8837 SMD 2632500 -27.8426 -2.64322 -20.4134 0 0 -37.0736 PRESSURE: 2632500 -11418.2 155.118 84.2007 155.118 -11799.4 13.7176 91.1858 25.1887 -13602.1 GPRESSURE: 2632500 654.914 -41.9444 -165.241 -53.5901 322.059 -14.6425 -208.935 -6.60377 -1290.97 PRESSAVG: 2632500 659.214 64.5457 -43.8604 64.5457 583.026 11.7294 -34.5469 18.696 -1265.67 GPRESSAVG: 2632500 658.012 60.1102 -31.6821 69.2428 577.407 14.5193 -55.2958 27.4017 -1269.12 ENERGY: 2632500 6415.8272 12342.5021 5017.2255 247.4293 -113383.2827 843.3250 1.6889 0.0000 35348.3522 -53166.9324 309.7003 -88515.2847 -52982.0949 310.2434 -12273.2478 -104.6664 454528.7456 -7.8087 -11.2339 SMD 2632600 -27.5172 -1.99421 -20.137 0 0 -56.3488 PRESSURE: 2632600 -11048.5 280.777 166.04 280.777 -11149.7 -206.322 180.737 -205.103 -12853.9 GPRESSURE: 2632600 805.683 27.554 -76.605 209.567 1021.88 -188.819 193.164 -99.5615 -692.87 PRESSAVG: 2632600 647.598 142.683 -60.9883 142.683 490.365 -8.104 -54.8557 -1.80953 -1094.02 GPRESSAVG: 2632600 646.845 150.134 -64.2791 144.039 504.395 -19.9982 -34.7801 -3.90852 -1093.79 ENERGY: 2632600 6425.3222 12171.1206 5072.3822 247.8631 -113418.8276 1028.8780 1.6054 0.0000 35248.0049 -53223.6511 308.8211 -88471.6561 -53037.2667 309.6583 -11684.0257 378.2317 454736.8069 14.6480 19.1513 SMD 2632700 -27.4718 -1.76571 -20.3723 0 0 -40.0717 PRESSURE: 2632700 -11671.6 253.614 -180.663 253.614 -11634.7 -39.6597 -163.282 -32.0754 -13513.9 GPRESSURE: 2632700 311.896 92.7893 86.4591 98.811 283.949 245.209 38.4777 252.368 -1315.76 PRESSAVG: 2632700 544.45 76.8131 7.33503 76.8131 582.904 6.29966 22.462 12.0863 -1208.52 GPRESSAVG: 2632700 546.532 78.8226 12.4242 75.6615 580.013 5.13428 11.3465 20.6739 -1214.95 ENERGY: 2632700 6482.4943 12300.1578 5011.2899 259.3255 -113407.4534 926.3923 1.4099 0.0000 35288.7405 -53137.6433 309.1780 -88426.3838 -52952.5428 309.1474 -12273.3854 -239.9713 455566.9677 -27.0554 -29.4673 SMD 2632800 -27.491 -1.61437 -20.7616 0 0 -13.0886 PRESSURE: 2632800 -11674.1 373.168 23.8127 373.168 -12028.8 134.288 34.0412 139.313 -14064.2 GPRESSURE: 2632800 400.766 312.723 3.50632 226.105 372.342 112.419 90.4649 -11.0321 -1544.17 PRESSAVG: 2632800 552.976 163.11 -28.0459 163.11 567.098 26.324 -10.4622 28.8846 -1086.3 GPRESSAVG: 2632800 558.672 164.432 -32.832 161.043 560.278 28.8227 -8.28458 18.4438 -1077.26 ENERGY: 2632800 6479.1396 12158.4712 5047.5033 246.6611 -113523.4385 942.8541 2.4859 0.0000 35533.9465 -53112.3768 311.3263 -88646.3233 -52924.4605 309.4840 -12589.0367 -257.0215 455020.4484 11.2563 13.8968 SMD 2632900 -27.1685 -1.70911 -21.4495 0 -0 34.6327 PRESSURE: 2632900 -11384.5 174.202 -112.16 174.202 -11504.9 65.9956 -95.1689 71.7912 -13195.8 GPRESSURE: 2632900 808.548 65.8327 60.196 42.3037 723.121 -76.9766 108.537 118.916 -1095.04 PRESSAVG: 2632900 676.843 149.889 184.29 149.889 436.982 73.9791 201.46 77.5405 -1162.92 GPRESSAVG: 2632900 674.358 142.959 176.494 156.097 439.745 77.433 191.258 79.2896 -1159.55 ENERGY: 2632900 6365.7985 12224.5901 4982.9254 250.8759 -113652.3225 1303.1876 3.4742 0.0000 35352.8747 -53168.5962 309.7399 -88521.4708 -52985.4872 309.9080 -12028.3686 145.5435 454752.7226 -16.3661 -15.1482 SMD 2633000 -27.2564 -1.1254 -21.4735 0 -0 36.2349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2633000 -11855.5 455.182 252.753 455.182 -11638.4 -256.769 276.268 -263.29 -13436.4 GPRESSURE: 2633000 295.947 125.274 220.296 109.591 356.624 31.747 -49.459 190.529 -1550.42 PRESSAVG: 2633000 672.235 143.14 0.598357 143.14 486.096 12.8259 15.6908 15.695 -1129.51 GPRESSAVG: 2633000 664.235 142.732 6.113 131.429 481.03 16.0875 24.1012 15.4798 -1138.34 TIMING: 2633000 CPU: 61257.7, 0.0232475/step Wall: 61257.7, 0.0232475/step, 21.7429 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2633000 6427.9450 12296.3296 4997.1660 229.5287 -113434.5387 983.3992 2.0118 0.0000 35320.2008 -53177.9577 309.4536 -88498.1585 -52991.3622 308.9531 -12310.0988 -299.2820 455632.3136 9.6057 2.3080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2633000 WRITING COORDINATES TO DCD FILE AT STEP 2633000 WRITING COORDINATES TO RESTART FILE AT STEP 2633000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2633000 FINISHED WRITING RESTART VELOCITIES SMD 2633100 -27.2212 -1.29284 -21.5071 0 -0 38.5008 PRESSURE: 2633100 -11403.2 -244.118 337.135 -244.118 -11578 162.498 355.351 167.721 -13220.3 GPRESSURE: 2633100 733.217 -157.993 175.636 -65.8255 575.224 173.988 88.5245 208.157 -1089.09 PRESSAVG: 2633100 703.72 26.4568 91.3769 26.4568 431.857 -44.6559 117.545 -51.3521 -1071.47 GPRESSAVG: 2633100 706.618 37.4422 91.1782 21.3038 433.697 -47.9897 106.411 -50.3035 -1068.89 ENERGY: 2633100 6407.9762 12324.6232 4960.1706 247.2435 -113510.0748 1121.0662 1.8908 0.0000 35254.7668 -53192.3375 308.8803 -88447.1043 -53002.3979 309.4593 -12067.1480 73.1183 455604.2874 21.3686 23.8096 SMD 2633200 -27.6465 -1.82926 -20.9575 0 -0 0.245639 PRESSURE: 2633200 -11047.2 -85.8781 203.07 -85.8781 -11762.3 -198.973 234.002 -193.738 -13255 GPRESSURE: 2633200 630.589 41.7303 38.4335 61.4466 189.943 -101.248 -30.1094 -74.3425 -1076.85 PRESSAVG: 2633200 761.372 -6.63528 15.094 -6.63528 454.983 -25.5849 46.2934 -22.833 -1247.3 GPRESSAVG: 2633200 763.022 -7.19715 18.8951 1.36587 459.865 -32.3272 45.0635 -21.5095 -1241.77 ENERGY: 2633200 6409.3028 12246.2159 4943.8937 232.7941 -113518.1720 1185.5095 2.8235 0.0000 35402.1087 -53095.5239 310.1713 -88497.6326 -52902.3816 309.9185 -12021.5101 -85.4403 454975.8162 -10.3158 -6.2958 SMD 2633300 -27.2369 -2.02424 -20.8682 0 0 -6.0339 PRESSURE: 2633300 -11413.2 -45.2421 -286.495 -45.2421 -11791.5 -60.4603 -262.851 -47.2717 -13263.3 GPRESSURE: 2633300 674.309 12.622 -231.654 49.0147 503.312 47.382 -138.29 14.4608 -1228.37 PRESSAVG: 2633300 799.286 56.9513 -20.1724 56.9513 320.769 -15.2596 -0.271052 -3.22891 -1136.75 GPRESSAVG: 2633300 806.114 46.5268 -22.4548 56.7184 325.453 -11.7898 17.4221 -2.10707 -1138.31 ENERGY: 2633300 6490.9021 12295.6106 4989.3257 245.4889 -113700.4690 1071.2121 1.8738 0.0000 35476.9832 -53129.0728 310.8273 -88606.0559 -52941.5271 310.4894 -12155.9907 -16.9171 454581.5027 -5.5664 -2.2489 SMD 2633400 -27.2393 -1.90385 -20.9951 0 -0 2.71673 PRESSURE: 2633400 -11836.7 -65.2049 -14.4403 -65.2049 -11777 -191.753 -9.86655 -173.807 -13117.1 GPRESSURE: 2633400 926.208 235.563 -89.323 221.753 438.429 -184.278 -253.458 -20.7767 -1026.27 PRESSAVG: 2633400 591.469 132.796 43.0231 132.796 481.898 -55.2392 56.7375 -38.0494 -1064.99 GPRESSAVG: 2633400 592.84 134.292 52.4935 132.358 482.968 -59.5643 46.7656 -50.7285 -1061.16 ENERGY: 2633400 6375.5573 12333.5538 5065.7135 247.0869 -113442.6537 1072.3159 1.2391 0.0000 35115.6323 -53231.5551 307.6613 -88347.1874 -53042.6143 309.7836 -12243.5887 112.7903 454350.2662 2.7909 4.8840 SMD 2633500 -27.3865 -1.70766 -21.0001 0 -0 2.99111 PRESSURE: 2633500 -12087.4 95.7609 320.813 95.7609 -11898 -54.3254 312.623 -42.5002 -13990.2 GPRESSURE: 2633500 562.463 135.153 414.784 298.183 346.097 32.6232 348.74 1.02002 -1671.04 PRESSAVG: 2633500 801.437 3.44973 140.198 3.44973 341.391 4.91618 132.389 17.1675 -1152.46 GPRESSAVG: 2633500 793.428 4.0183 127.509 13.8854 341.342 8.75128 142.67 28.2489 -1154.91 ENERGY: 2633500 6382.1322 12338.3659 5041.3818 243.4228 -113453.4777 1114.6071 0.9656 0.0000 35149.7274 -53182.8750 307.9601 -88332.6024 -52992.5576 309.1606 -12658.5334 -254.1609 454980.4278 -3.2117 -6.7144 SMD 2633600 -27.5085 -1.64022 -21.1139 0 -0 10.8297 PRESSURE: 2633600 -11926.6 -6.89341 -44.9111 -6.89341 -12326.1 345.401 -33.295 340.883 -13830.7 GPRESSURE: 2633600 319.791 64.8917 -0.966085 132.091 36.6608 177.994 95.8219 205.316 -1501.55 PRESSAVG: 2633600 833.465 97.1981 -26.2017 97.1981 439.799 -5.51593 -24.722 -4.49243 -1198.77 GPRESSAVG: 2633600 828.552 100.781 -26.2308 92.5321 436.721 -9.05088 -28.684 -4.6706 -1206.09 ENERGY: 2633600 6443.1488 12325.7780 5022.4534 220.6860 -113407.8134 1009.3624 1.3092 0.0000 35216.9985 -53168.0771 308.5494 -88385.0756 -52975.0765 309.1485 -12694.4657 -381.7003 454685.1123 24.8303 19.7278 SMD 2633700 -27.4521 -1.66917 -20.9701 0 -0 0.770028 PRESSURE: 2633700 -11366.1 310.947 132.811 310.947 -11701.8 209.31 148.615 204.713 -12746.8 GPRESSURE: 2633700 949.572 148.975 42.9373 228.119 739.522 133.009 145.051 75.8024 -766.318 PRESSAVG: 2633700 612.924 237.601 42.1971 237.601 402.922 83.9271 59.3156 75.9457 -1047.6 GPRESSAVG: 2633700 621.122 227.29 44.0497 220.297 401.875 83.9187 62.2329 77.5911 -1042.04 ENERGY: 2633700 6400.5660 12343.9732 5037.7826 255.0002 -113671.3639 1303.3481 1.6265 0.0000 35268.5404 -53060.5268 309.0010 -88329.0672 -52873.4735 309.3055 -11938.2341 307.5920 454932.5640 -10.5848 -6.3487 SMD 2633800 -27.5196 -1.85419 -21.0927 0 -0 9.21783 PRESSURE: 2633800 -11821 180.329 23.2966 180.329 -11684.6 -134.185 31.6076 -135.708 -13264.2 GPRESSURE: 2633800 552.517 97.6615 -70.1631 75.8827 458.211 24.6418 77.7628 -106.137 -1168.73 PRESSAVG: 2633800 683.281 217.981 58.6329 217.981 491.139 32.4264 75.5915 28.7496 -1155.42 GPRESSAVG: 2633800 681.378 213.516 56.4504 220.574 488.945 42.4496 66.4101 29.29 -1153.72 ENERGY: 2633800 6469.2080 12162.4027 5073.7154 247.7885 -113373.0666 1068.6899 1.9831 0.0000 35279.7106 -53069.5684 309.0989 -88349.2790 -52881.2781 309.0643 -12256.5917 -52.6676 454571.7076 6.3319 5.5330 SMD 2633900 -27.133 -2.08453 -21.142 0 -0 12.5749 PRESSURE: 2633900 -11373.7 73.0715 370.656 73.0715 -11846.2 -170.637 371.847 -179.808 -13485 GPRESSURE: 2633900 865.754 -81.8251 499.706 -6.24094 563.133 -124.113 448.816 -78.6351 -1086.56 PRESSAVG: 2633900 674.026 185.748 21.6371 185.748 461.229 -23.7826 26.2419 -28.427 -1162.06 GPRESSAVG: 2633900 675.231 198.463 26.2354 185.684 459.639 -19.7986 30.1573 -41.2799 -1169.01 ENERGY: 2633900 6453.9884 12403.8497 5067.3891 227.4062 -113372.4536 1119.2483 3.1909 0.0000 35183.1313 -52914.2496 308.2527 -88097.3810 -52732.6588 308.9768 -12234.9771 114.1084 454611.0926 -8.9363 -11.3791 SMD 2634000 -27.451 -1.45736 -21.178 0 -0 15.0046 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2634000 -11053.1 173.048 -99.9233 173.048 -12371.2 -637.033 -72.566 -663.264 -13067.2 GPRESSURE: 2634000 838.399 29.1845 39.1289 -95.9368 46.7062 -496.667 -23.0196 -360.207 -1101.2 PRESSAVG: 2634000 719.414 49.6167 21.7105 49.6167 365.162 -34.1754 31.3245 -48.5096 -1147.21 GPRESSAVG: 2634000 715.939 40.6968 23.4449 59.2032 365.656 -38.535 30.7455 -33.3271 -1133.53 TIMING: 2634000 CPU: 61281, 0.0232338/step Wall: 61281, 0.0232338/step, 21.7236 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2634000 6510.1326 12377.6153 5025.8853 255.9615 -113201.4671 983.0238 2.5161 0.0000 35137.9969 -52908.3357 307.8573 -88046.3326 -52730.9212 309.5939 -12163.8067 -72.0303 455778.6031 -20.8797 -17.3107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2634000 WRITING COORDINATES TO DCD FILE AT STEP 2634000 WRITING COORDINATES TO RESTART FILE AT STEP 2634000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2634000 FINISHED WRITING RESTART VELOCITIES SMD 2634100 -27.1638 -1.66326 -21.5046 0 -0 37.6304 PRESSURE: 2634100 -11453.3 88.9968 245.567 88.9968 -11416.4 -294.395 241.771 -303.641 -12753.1 GPRESSURE: 2634100 571.878 -206.105 99.5323 -197.203 680.874 -146.808 296.564 -88.5142 -787.173 PRESSAVG: 2634100 681.371 85.9214 57.2383 85.9214 405.566 -61.3447 60.8506 -74.4547 -1121.88 GPRESSAVG: 2634100 689.165 77.5279 55.9952 81.4269 406.75 -74.8958 61.6845 -74.3137 -1131.59 ENERGY: 2634100 6376.4229 12370.3537 5094.3180 257.6546 -113330.1200 1187.9944 2.2356 0.0000 35091.6162 -52949.5245 307.4509 -88041.1408 -52759.1796 309.0675 -11874.2772 155.1931 455215.8608 -11.6459 -11.8903 SMD 2634200 -27.2559 -1.62001 -21.4715 0 -0 35.2603 PRESSURE: 2634200 -11857.8 99.2537 -206.253 99.2537 -11698 -313.857 -215.55 -322.605 -13858.9 GPRESSURE: 2634200 361.298 -115.612 -264.938 77.6171 752.988 -164.107 -259.725 -151.758 -1383.03 PRESSAVG: 2634200 655.059 12.8398 85.1467 12.8398 407.245 -101.648 80.0229 -110.759 -1043.98 GPRESSAVG: 2634200 653.668 27.0798 83.5961 14.8088 416.652 -97.0198 79.9354 -114.372 -1039.26 ENERGY: 2634200 6442.0999 12251.3276 5031.8533 274.9124 -113563.0319 1230.1621 1.7529 0.0000 35376.1502 -52954.7735 309.9438 -88330.9238 -52770.5600 309.3188 -12471.5618 -89.5810 455009.6991 6.1092 10.3525 SMD 2634300 -27.2675 -1.51682 -21.6819 0 -0 49.8113 PRESSURE: 2634300 -11408.9 -402.905 156.549 -402.905 -11936.6 71.4474 160.034 55.2921 -13600.8 GPRESSURE: 2634300 985.399 -330.239 128.871 -207.772 364.801 94.3409 120.405 156.494 -1340.44 PRESSAVG: 2634300 770.701 37.0136 49.0776 37.0136 458.086 18.8592 49.723 3.57795 -1150.48 GPRESSAVG: 2634300 768.578 36.7982 45.2255 40.7864 459.805 23.5888 47.1052 6.61561 -1150.55 ENERGY: 2634300 6425.0660 12278.3741 4996.0173 253.3998 -113593.4016 1203.5980 2.4695 0.0000 35444.7374 -52989.7396 310.5447 -88434.4770 -52808.1987 310.4703 -12315.4246 3.2538 455576.8375 26.1037 25.9447 SMD 2634400 -27.4227 -1.61885 -21.2275 0 -0 18.1696 PRESSURE: 2634400 -11972.6 -185.97 22.3166 -185.97 -11807 334.318 47.7648 313.473 -13247.9 GPRESSURE: 2634400 447.856 -97.5431 -47.5078 -79.4341 549.498 143.79 -70.4229 233.452 -976.195 PRESSAVG: 2634400 633.774 -68.6775 -8.64475 -68.6775 572.787 1.28564 2.61124 -17.552 -1218.26 GPRESSAVG: 2634400 626.541 -70.6405 -10.9267 -66.8373 568.743 -14.1582 7.46861 -18.4443 -1222.7 ENERGY: 2634400 6357.5989 12345.5535 5046.0941 244.1078 -113732.3953 1342.3469 3.5189 0.0000 35409.8027 -52983.3725 310.2387 -88393.1752 -52793.3250 310.0911 -12342.4879 7.0533 455597.0551 -3.8986 -9.1378 SMD 2634500 -27.4469 -1.68886 -21.1476 0 -0 12.5456 PRESSURE: 2634500 -11590.7 163.647 38.5784 163.647 -11714.1 250.143 67.6268 234.193 -13933 GPRESSURE: 2634500 713.871 83.1255 -55.6177 -52.9824 607.915 271.876 -56.5461 135.176 -1395.93 PRESSAVG: 2634500 644.119 42.258 -42.5841 42.258 510.466 109.833 -9.96712 91.0705 -1206.4 GPRESSAVG: 2634500 651.085 40.2946 -34.2933 24.938 506.767 118.601 -21.0389 80.6551 -1201.44 ENERGY: 2634500 6456.9058 12265.3827 5071.1257 235.8273 -113695.1285 1354.9397 3.3268 0.0000 35256.2669 -53051.3537 308.8935 -88307.6206 -52864.3086 309.3670 -12412.5915 -24.7155 455140.0138 -17.2724 -14.5291 SMD 2634600 -26.9447 -2.03331 -21.1505 0 -0 12.68 PRESSURE: 2634600 -11742.6 -219.972 -93.3465 -219.972 -11743.6 225.743 -63.734 215.76 -13190 GPRESSURE: 2634600 184.904 -85.0693 -90.4814 -264.195 419.372 -24.6258 -66.5933 128.98 -1108.72 PRESSAVG: 2634600 594.727 -59.1488 -15.2586 -59.1488 532.27 78.4975 15.0124 67.4036 -1204.53 GPRESSAVG: 2634600 584.373 -59.3035 -14.4421 -48.66 530.693 63.8837 14.8738 87.0388 -1209.93 ENERGY: 2634600 6388.5752 12309.5254 5073.3423 234.5785 -113565.9075 1148.4941 1.6149 0.0000 35294.9003 -53114.8768 309.2320 -88409.7772 -52931.8532 309.5805 -12225.3993 -168.1494 455725.2815 -25.8449 -31.6221 SMD 2634700 -26.9607 -2.03271 -21.3306 0 -0 25.1253 PRESSURE: 2634700 -11746.6 136.771 -148.211 136.771 -11565.6 103.778 -132.841 89.7866 -13740.3 GPRESSURE: 2634700 397.586 45.8712 21.752 -17.0962 520.9 137.262 -112.89 -65.0835 -1430.02 PRESSAVG: 2634700 682.748 142.187 13.1105 142.187 527.192 -37.8303 31.9283 -50.2612 -1065.11 GPRESSAVG: 2634700 680.404 155.153 10.4149 137.985 527.273 -20.253 41.7378 -53.3363 -1063.04 ENERGY: 2634700 6387.9112 12316.0664 5082.2585 231.6500 -113726.2171 1428.2534 2.6247 0.0000 35243.6843 -53033.7687 308.7832 -88277.4530 -52845.7412 309.4082 -12350.8559 -170.5111 455232.9210 48.2776 48.2124 SMD 2634800 -26.9952 -1.61615 -21.2207 0 -0 17.4167 PRESSURE: 2634800 -11338.8 310.825 -225.236 310.825 -11371.4 -123.052 -200.171 -130.981 -14078.5 GPRESSURE: 2634800 481.325 157.96 -278.673 102.613 491.951 -170.38 -262.574 -106.633 -1676.04 PRESSAVG: 2634800 595.145 69.0754 -30.9202 69.0754 563.641 21.5402 -13.0401 12.1679 -1270.11 GPRESSAVG: 2634800 609.825 53.851 -29.9896 71.69 570.355 21.7506 -18.7194 0.843676 -1267.72 ENERGY: 2634800 6335.6435 12208.3518 5032.9309 251.1402 -113626.6744 1350.0503 2.7704 0.0000 35346.8480 -53098.9394 309.6871 -88445.7874 -52909.6672 309.0287 -12262.9163 -234.2542 455890.6619 -37.1068 -29.1800 SMD 2634900 -27.1196 -1.65658 -20.9376 0 0 -2.31851 PRESSURE: 2634900 -11108.4 332.35 -371.36 332.35 -11472 -187.099 -339.563 -193.239 -13192 GPRESSURE: 2634900 841.509 77.3418 -265.694 207.555 718.132 196.117 -151.064 63.7468 -1026.71 PRESSAVG: 2634900 583.351 51.3123 -171.417 51.3123 583.86 -9.19443 -139.854 -12.5714 -1263.82 GPRESSAVG: 2634900 586.592 65.5302 -178.305 52.8809 580.182 -6.54382 -125.544 -1.24449 -1262.08 ENERGY: 2634900 6389.0658 12244.9736 4966.0516 268.4790 -113710.6048 1370.5232 2.2463 0.0000 35351.6189 -53117.6465 309.7289 -88469.2653 -52934.3835 308.9681 -11924.1434 177.6448 455519.4471 -32.2026 -31.7688 SMD 2635000 -27.1472 -1.62632 -20.8498 0 0 -8.48739 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2635000 -11856.3 642.77 -485.516 642.77 -12537.7 132.159 -456.382 117.982 -14052.8 GPRESSURE: 2635000 622.861 299.391 -160.024 376.919 237.309 151.044 -272.628 34.2564 -1475.58 PRESSAVG: 2635000 729.738 265.573 -185.072 265.573 554.12 128.538 -153.878 117.166 -1290.4 GPRESSAVG: 2635000 726.221 266.811 -172.511 258.459 558.778 136.134 -169.221 109.763 -1292.62 TIMING: 2635000 CPU: 61304.3, 0.0233251/step Wall: 61304.3, 0.0233251/step, 21.8025 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2635000 6466.8475 12336.7577 4988.0631 240.8870 -113723.1175 1309.6546 2.7998 0.0000 35233.8627 -53144.2451 308.6972 -88378.1077 -52962.7623 309.1337 -12815.5661 -205.1356 455730.5874 -2.1821 -2.5394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2635000 WRITING COORDINATES TO DCD FILE AT STEP 2635000 WRITING COORDINATES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART VELOCITIES SMD 2635100 -27.3286 -1.6906 -20.9133 0 0 -4.14613 PRESSURE: 2635100 -12105.1 465.52 -72.9557 465.52 -12225.7 279.527 -53.8995 267.202 -13661.5 GPRESSURE: 2635100 144.32 338.506 32.1579 275.833 -8.34514 56.1455 -85.1508 133.12 -1558.82 PRESSAVG: 2635100 756.216 186.572 -136.75 186.572 413.235 62.8283 -111.215 49.2281 -1166.06 GPRESSAVG: 2635100 762.553 183.81 -142.932 189.416 407.328 51.6064 -108.363 56.4381 -1169.5 ENERGY: 2635100 6508.4462 12433.5714 5018.5883 248.5984 -113544.8398 1130.5422 2.1187 0.0000 35061.3085 -53141.6662 307.1854 -88202.9747 -52958.3156 309.1922 -12664.0913 -474.2802 455558.1324 1.1291 0.1283 SMD 2635200 -27.3416 -1.63179 -21.0498 0 -0 5.26893 PRESSURE: 2635200 -11796.6 174.544 -78.368 174.544 -12154.1 -185.865 -58.2004 -189.001 -13833.1 GPRESSURE: 2635200 580.492 110.658 -107.365 146.787 587.792 -294.552 -53.7906 -212.159 -1401.97 PRESSAVG: 2635200 738.01 200.205 -11.8733 200.205 462.137 106.455 20.2272 94.0195 -1221.23 GPRESSAVG: 2635200 729.496 203.233 -6.75163 200.341 467.541 105.744 6.63821 81.9521 -1225.87 ENERGY: 2635200 6372.2675 12404.4353 5035.8708 257.0433 -113687.2228 1260.2237 1.6935 0.0000 35248.6777 -53107.0111 308.8270 -88355.6887 -52918.5177 309.5262 -12594.5914 -77.8964 455316.1413 -7.0285 -9.6101 SMD 2635300 -27.2088 -1.75025 -21.2477 0 -0 18.9467 PRESSURE: 2635300 -11854.4 280.708 -253.665 280.708 -12453.8 186.492 -229.012 181.614 -13496 GPRESSURE: 2635300 555.193 113.279 -99.3646 268.731 200.409 320.401 -53.7992 198.185 -1115.74 PRESSAVG: 2635300 699.274 157.49 -142.083 157.49 504.551 132.857 -116.839 126.886 -1129.66 GPRESSAVG: 2635300 700.892 146.269 -134.238 163.584 493.613 136.614 -105.789 123.413 -1135.72 ENERGY: 2635300 6409.5526 12373.1405 5003.7078 245.8998 -113446.2377 1156.9781 1.6138 0.0000 35101.6960 -53153.6491 307.5392 -88255.3451 -52968.7673 309.1979 -12601.4001 -120.0469 456116.8926 24.7220 19.5946 SMD 2635400 -26.5644 -1.42226 -21.2262 0 -0 17.3807 PRESSURE: 2635400 -11221.4 -294.393 67.7631 -294.393 -12009.3 260.425 90.5639 255.426 -12764.4 GPRESSURE: 2635400 948.549 -15.9829 126.174 -87.6914 288.908 250.386 80.9733 273.84 -709.713 PRESSAVG: 2635400 592.255 133.755 -78.9171 133.755 507.821 141.286 -54.5821 136.246 -1104.51 GPRESSAVG: 2635400 589.624 143.99 -91.1468 136.453 508.306 138.179 -48.4999 136.771 -1097.37 ENERGY: 2635400 6372.6067 12368.7732 5019.1406 239.8583 -113503.3461 1174.7324 2.6251 0.0000 35200.8547 -53124.7551 308.4080 -88325.6098 -52935.8554 308.8807 -11998.3750 175.9147 454901.6348 -1.4783 0.1857 SMD 2635500 -26.7067 -1.69843 -21.2374 0 -0 18.0926 PRESSURE: 2635500 -11172.6 92.6097 -44.2368 92.6097 -11326.6 121.637 -19.5103 115.317 -12735.7 GPRESSURE: 2635500 1123.93 11.3647 90.6305 -97.4802 738.267 -52.1464 -13.9674 -74.1206 -931.31 PRESSAVG: 2635500 701.104 130.79 -11.7158 130.79 534.613 191.36 15.7944 183.846 -1227.41 GPRESSAVG: 2635500 706.183 115.998 0.30002 127.845 536.867 197.419 11.4345 178.973 -1224.45 ENERGY: 2635500 6377.1974 12436.9261 5068.7239 248.2285 -113851.8196 1342.8481 3.0010 0.0000 35281.5959 -53093.2987 309.1154 -88374.8946 -52910.9974 309.3335 -11744.9609 310.2967 454464.8749 2.7675 6.1987 SMD 2635600 -27.0116 -1.47732 -21.0269 0 -0 3.39658 PRESSURE: 2635600 -12241 173.697 -206.193 173.697 -12099.9 -110.847 -171.621 -117.684 -13520.5 GPRESSURE: 2635600 -82.2562 -79.2703 -21.1453 56.9446 250.126 -216.465 37.4302 -112.626 -1456.49 PRESSAVG: 2635600 668.387 64.0966 -58.8753 64.0966 565.066 190.49 -33.6167 186.353 -1216.15 GPRESSAVG: 2635600 664.544 67.7504 -62.7204 53.9522 568.178 173.989 -34.1203 190.119 -1214 ENERGY: 2635600 6307.1842 12386.4350 5101.6296 259.5739 -113332.7053 994.7537 2.9564 0.0000 35166.9277 -53113.2448 308.1107 -88280.1725 -52923.4628 309.0869 -12620.4725 -429.5405 455402.9569 5.7687 6.2421 SMD 2635700 -27.2213 -1.40249 -21.0669 0 -0 6.10424 PRESSURE: 2635700 -11375.3 -157.55 -785.82 -157.55 -11544.2 -82.5224 -753.498 -96.246 -13282.4 GPRESSURE: 2635700 837.901 -122.652 -555.122 -153.941 567.325 -259.817 -380.219 -69.7115 -1026.95 PRESSAVG: 2635700 618.558 130.84 -68.3671 130.84 442.844 56.1696 -36.3939 43.2093 -1122.42 GPRESSAVG: 2635700 613.726 131.641 -63.8842 130.3 442.915 67.2426 -37.3801 50.2168 -1122.18 ENERGY: 2635700 6399.2910 12289.5982 5018.8178 253.8667 -113460.2919 1185.7716 2.6462 0.0000 35164.5513 -53145.7491 308.0899 -88310.3003 -52966.1883 310.1857 -12067.2628 126.0907 454427.2731 -20.3409 -21.8449 SMD 2635800 -27.4266 -1.38908 -21.5011 0 -0 36.2073 PRESSURE: 2635800 -11687.1 431.515 -146.94 431.515 -12380.1 -84.2482 -86.3913 -114.48 -13902.1 GPRESSURE: 2635800 657.827 48.7618 90.2541 284.205 145.42 -87.2558 92.5568 -264.837 -1719.71 PRESSAVG: 2635800 712.342 41.9971 -125.095 41.9971 401.178 50.7314 -93.2059 37.0476 -1109.27 GPRESSAVG: 2635800 717.505 43.1225 -131.117 47.8676 400.093 51.1129 -91.121 41.7371 -1113.06 ENERGY: 2635800 6322.8821 12396.1636 5019.5552 259.3305 -113439.6927 1034.4989 1.9315 0.0000 35413.8094 -52991.5215 310.2738 -88405.3309 -52798.5839 309.4193 -12656.4567 -305.4870 453903.7704 1.4171 1.5115 SMD 2635900 -27.4199 -1.67812 -21.56 0 -0 40.2265 PRESSURE: 2635900 -11577.3 109.154 -258.671 109.154 -11909.6 177.292 -229.297 172.92 -13718.2 GPRESSURE: 2635900 594.553 133.034 -193.526 -26.4025 171.293 127.914 -81.4886 146.608 -1537.17 PRESSAVG: 2635900 788.283 50.1067 38.383 50.1067 583.066 45.1506 70.9729 35.2956 -1333.01 GPRESSAVG: 2635900 789.673 50.482 35.2839 59.6468 578.377 39.428 77.1947 33.1763 -1331.62 ENERGY: 2635900 6405.7723 12356.2642 5047.3463 238.9313 -113418.7558 1028.9020 1.4324 0.0000 35349.2002 -52990.9071 309.7077 -88340.1073 -52800.8534 310.0114 -12401.7136 -257.1065 455030.7190 12.7789 12.1445 SMD 2636000 -27.0337 -1.62467 -21.3826 0 -0 27.8311 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2636000 -11346.5 -165.02 -364.222 -165.02 -11437.8 -197.685 -352.031 -199.739 -13269.3 GPRESSURE: 2636000 1175.61 -79.7561 -203.178 -206.597 1126.98 -6.56459 -139.914 152.916 -916.029 PRESSAVG: 2636000 798.921 63.1628 -101.537 63.1628 414.882 54.5676 -87.1359 53.5952 -1180.48 GPRESSAVG: 2636000 803.289 63.6086 -91.6597 50.4298 416.432 60.7498 -99.0724 55.3046 -1182.09 TIMING: 2636000 CPU: 61327.7, 0.0233546/step Wall: 61327.7, 0.0233546/step, 21.8236 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2636000 6400.2652 12231.5511 5046.9567 260.2494 -113503.4780 1112.1911 2.0059 0.0000 35445.9063 -53004.3521 310.5550 -88450.2585 -52819.8115 309.9132 -12017.8667 462.1876 453472.0549 11.1077 12.5425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2636000 WRITING COORDINATES TO DCD FILE AT STEP 2636000 WRITING COORDINATES TO RESTART FILE AT STEP 2636000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2636000 FINISHED WRITING RESTART VELOCITIES SMD 2636100 -27.078 -1.40987 -21.2275 0 -0 16.9853 PRESSURE: 2636100 -11282 52.6877 -83.9559 52.6877 -12009.8 -107.336 -81.1665 -106.797 -14046.2 GPRESSURE: 2636100 917.855 -63.7431 -187.266 25.6844 327.926 137.988 -105.555 124.552 -1609.43 PRESSAVG: 2636100 707.528 91.2136 39.1266 91.2136 463.309 112.022 45.0367 108.193 -1247.56 GPRESSAVG: 2636100 706.589 96.8465 29.1317 93.3037 460.911 121.813 42.8702 100.518 -1243.7 ENERGY: 2636100 6486.3507 12354.3167 5052.1573 249.1091 -113467.0369 1055.3260 1.4055 0.0000 35260.4531 -53007.9185 308.9302 -88268.3716 -52823.5718 309.6830 -12446.0157 -121.2172 454000.3890 -25.5744 -25.3985 SMD 2636200 -26.9974 -1.19861 -21.3043 0 -0 22.2508 PRESSURE: 2636200 -11232 229.949 245.971 229.949 -11642 286.184 259.35 278.886 -13175.7 GPRESSURE: 2636200 767.087 198.767 216.357 243.183 326.365 277.009 210.244 173.929 -892.81 PRESSAVG: 2636200 847.089 53.1741 1.47247 53.1741 483.419 122.87 9.8402 118.896 -1256.03 GPRESSAVG: 2636200 835.607 50.2189 3.1104 59.2915 484.192 110.771 13.3591 127.485 -1251.75 ENERGY: 2636200 6360.5776 12266.3294 5064.1580 275.1744 -113607.1238 1207.9164 0.8471 0.0000 35453.9250 -52978.1959 310.6252 -88432.1208 -52790.7491 310.8317 -12016.5685 66.8807 453623.3204 24.8252 22.6816 LDB: ============= START OF LOAD BALANCING ============== 61376.7 LDB: ============== END OF LOAD BALANCING =============== 61376.7 SMD 2636300 -27.3463 -1.41619 -21.2771 0 -0 20.2918 PRESSURE: 2636300 -11289.3 103.05 141.872 103.05 -11516.3 351.908 182.963 350.868 -13174.2 GPRESSURE: 2636300 475.569 8.64536 0.217048 89.9514 304.752 361.111 18.157 352.267 -1115.96 PRESSAVG: 2636300 689.053 32.932 88.9706 32.932 485.568 185.991 113.767 177.336 -1235.29 GPRESSAVG: 2636300 704.624 22.8277 82.9639 38.7973 481.728 175.058 126.571 173.764 -1241.09 ENERGY: 2636300 6309.9967 12323.0707 5035.4269 273.0644 -112973.5336 1018.7652 2.3818 0.0000 34972.0142 -53038.8136 306.4030 -88010.8278 -52851.2302 309.4053 -11993.2725 -111.8790 455471.9895 -20.2238 -18.2473 LDB: ============= START OF LOAD BALANCING ============== 61379 LDB: TIME 61379 LOAD: AVG 1.53831 MAX 1.58605 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25412 LDB: TIME 61379 LOAD: AVG 1.53831 MAX 1.58605 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25412 LDB: ============== END OF LOAD BALANCING =============== 61379 SMD 2636400 -27.3539 -1.64382 -20.9272 0 0 -4.08272 PRESSURE: 2636400 -11259.9 -157.469 47.579 -157.469 -11493.4 194.521 77.4251 195.708 -12930.8 GPRESSURE: 2636400 764.7 -207.577 41.0259 -67.5103 763.426 163.631 197.602 53.3706 -794.658 PRESSAVG: 2636400 673.69 42.136 15.6208 42.136 516.008 213.633 45.1033 217.775 -1203.04 GPRESSAVG: 2636400 676.131 54.7952 16.5236 34.2666 523.076 228.297 39.0934 208.753 -1196.6 ENERGY: 2636400 6344.6179 12334.4871 4944.4272 253.0709 -113441.6577 1203.6928 3.7313 0.0000 35353.3608 -53004.2695 309.7442 -88357.6304 -52812.3153 309.4418 -11894.6934 244.4890 454056.2509 -4.4460 0.8675 SMD 2636500 -26.9977 -1.35041 -20.4703 0 0 -35.9028 PRESSURE: 2636500 -11366.3 117.997 -211.423 117.997 -11851.5 493.363 -198.82 496.496 -13272.5 GPRESSURE: 2636500 639.068 121.881 -188.894 244.782 586.761 356.583 -222.86 420.305 -1189.17 PRESSAVG: 2636500 788.104 -17.0577 8.02158 -17.0577 383.24 166.943 27.5818 167.951 -1146.87 GPRESSAVG: 2636500 780.828 -20.5642 5.76142 -24.217 392.267 159.871 35.5433 185.365 -1152.74 ENERGY: 2636500 6374.3319 12395.1917 5004.1797 244.4236 -113384.3997 940.9064 2.9676 0.0000 35368.4157 -53053.9831 309.8761 -88422.3988 -52863.1344 310.5838 -12163.4307 12.2179 452920.9655 8.1594 6.7837 SMD 2636600 -26.5238 -1.27461 -20.8664 0 0 -8.44542 PRESSURE: 2636600 -11200.8 98.4172 4.65488 98.4172 -11986.1 441.221 11.9008 441.114 -13285.6 GPRESSURE: 2636600 1056.72 -53.645 248.078 190.678 248.603 330.171 97.4908 178.019 -1043.36 PRESSAVG: 2636600 740.73 -85.7987 -81.8041 -85.7987 451.29 162.704 -70.6261 164.582 -1196.84 GPRESSAVG: 2636600 734.389 -83.8476 -75.7987 -83.2957 445.894 159.174 -78.1898 154.755 -1190.61 ENERGY: 2636600 6293.9246 12281.3764 4980.5641 259.2412 -113216.9190 922.8783 2.4445 0.0000 35442.3239 -53034.1660 310.5236 -88476.4899 -52842.7322 309.7102 -12157.5122 87.3192 453677.0317 -1.6076 -3.4408 SMD 2636700 -26.5425 -1.58095 -21.1961 0 -0 14.3925 PRESSURE: 2636700 -11900.7 286.621 122.126 286.621 -12487.9 126.236 134.105 119.205 -13369.5 GPRESSURE: 2636700 537.998 103.594 83.5524 79.4956 24.7822 149.369 174.905 230.242 -1135.55 PRESSAVG: 2636700 687.613 -153.444 55.8884 -153.444 391.541 170.494 63.6765 167.844 -1082.9 GPRESSAVG: 2636700 699.046 -158.693 59.7617 -144.215 393.32 174.927 64.508 175.235 -1093.45 ENERGY: 2636700 6421.5188 12371.4979 5024.0198 245.5392 -113531.6291 1237.9143 1.9392 0.0000 35260.1095 -52969.0904 308.9271 -88229.1998 -52783.5251 310.5214 -12586.0278 -190.9223 453520.2757 -1.2471 -0.3596 SMD 2636800 -27.2934 -1.88145 -20.8853 0 0 -7.27191 PRESSURE: 2636800 -11517.5 -208.048 -93.6222 -208.048 -12058.5 332.327 -81.2417 330.063 -13694 GPRESSURE: 2636800 570.753 -98.3718 -173.128 -11.3034 282.568 125.925 45.1701 66.5358 -1492.78 PRESSAVG: 2636800 753.904 -94.5734 -23.4361 -94.5734 428.728 113.408 -10.6522 104.002 -1170.51 GPRESSAVG: 2636800 748.609 -94.3245 -32.4842 -101.498 425.156 116.925 -16.1188 91.9012 -1166.93 ENERGY: 2636800 6375.8891 12351.4080 5048.2176 260.2531 -113289.1301 915.8952 3.0560 0.0000 35387.2805 -52947.1306 310.0413 -88334.4111 -52761.0757 310.3763 -12423.3661 -213.1515 454613.6666 4.0392 2.2773 SMD 2636900 -27.576 -1.95142 -20.8518 0 0 -9.67009 PRESSURE: 2636900 -10943.8 -341.72 61.0376 -341.72 -11690.4 178.707 101.64 171.524 -13413.2 GPRESSURE: 2636900 1186.92 -361.013 127.624 -413.856 632.362 272.637 70.689 260.092 -1150.13 PRESSAVG: 2636900 742.193 -122.585 -63.8103 -122.585 418.745 64.7201 -44.2211 64.3075 -1160.92 GPRESSAVG: 2636900 728.726 -123.775 -55.0179 -122.241 423.04 54.8789 -40.5528 71.5468 -1153.49 ENERGY: 2636900 6407.6904 12410.1409 5024.8322 260.0265 -113610.3038 1204.8881 2.7803 0.0000 35413.7589 -52886.1866 310.2733 -88299.9455 -52699.8587 310.6686 -12015.8345 223.0492 453451.6218 0.0058 -0.5736 SMD 2637000 -26.8843 -1.92991 -21.1461 0 -0 10.7065 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2637000 -11686.7 -505.191 63.644 -505.191 -12507.5 -27.3028 81.657 -27.1034 -12805.3 GPRESSURE: 2637000 688.032 -427.077 122.256 -485.78 -114.197 153.897 342.178 -33.4335 -692.659 PRESSAVG: 2637000 683.137 -33.9182 24.2588 -33.9182 447.834 41.6477 48.6956 40.8993 -1245.32 GPRESSAVG: 2637000 688.851 -26.2218 18.3364 -42.5579 440.694 54.3074 49.3492 26.8796 -1249.89 TIMING: 2637000 CPU: 61350.8, 0.0231296/step Wall: 61350.8, 0.0231296/step, 21.6069 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2637000 6429.6780 12221.1653 5016.4489 252.7649 -113284.4706 1050.7158 2.8783 0.0000 35448.9892 -52861.8302 310.5820 -88310.8194 -52674.8355 309.9433 -12333.1795 -39.6079 454698.5907 -38.1165 -40.1145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2637000 WRITING COORDINATES TO DCD FILE AT STEP 2637000 WRITING COORDINATES TO RESTART FILE AT STEP 2637000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2637000 FINISHED WRITING RESTART VELOCITIES SMD 2637100 -26.9538 -1.70079 -21.2626 0 -0 18.7292 PRESSURE: 2637100 -11333 -407.973 -352.343 -407.973 -11845.8 114.896 -327.79 110.123 -13047.5 GPRESSURE: 2637100 837.497 -477.415 -138.282 -298.562 481.579 244.285 -59.6888 38.2592 -731.55 PRESSAVG: 2637100 740.042 -137.886 -110.699 -137.886 379.825 -8.05777 -90.7536 -12.6671 -1120.38 GPRESSAVG: 2637100 745.925 -147.053 -105.759 -135.138 384.513 -13.9112 -85.1567 -2.64005 -1129.51 ENERGY: 2637100 6466.1333 12259.1803 5037.0450 240.5804 -113582.6006 1253.8241 2.3404 0.0000 35338.8199 -52984.6771 309.6168 -88323.4970 -52802.3909 310.2050 -12075.4246 195.8421 454417.7778 -0.1720 0.3104 SMD 2637200 -27.4655 -1.75136 -20.4891 0 0 -35.0771 PRESSURE: 2637200 -11710.3 -195.899 -84.3215 -195.899 -11867.2 -176.594 -42.7631 -183.933 -13412.3 GPRESSURE: 2637200 504.457 -117.771 20.1258 28.5614 282.673 -59.725 -60.9473 -126.37 -1419.88 PRESSAVG: 2637200 753.137 -134.688 -148.756 -134.688 511.364 157.367 -124.283 152.873 -1257.94 GPRESSAVG: 2637200 751.735 -119.695 -145.575 -131.802 512.286 155.192 -134.82 154.395 -1257.39 ENERGY: 2637200 6486.1659 12273.6434 5026.3931 247.4901 -113434.9809 1044.8997 1.6651 0.0000 35341.0575 -53013.6661 309.6364 -88354.7236 -52826.6961 309.6868 -12329.9153 -210.9174 455121.5773 2.1866 2.2101 SMD 2637300 -27.3116 -1.61784 -20.2146 0 0 -54.2218 PRESSURE: 2637300 -11299.8 290.106 -48.6005 290.106 -11195.3 3.44336 -30.2858 1.8619 -13024.9 GPRESSURE: 2637300 936.099 196.49 -140.522 105.755 984.005 -9.30265 -107.058 -86.6835 -1076.19 PRESSAVG: 2637300 726.987 42.8062 -138.335 42.8062 481.862 100.723 -113.251 100.973 -1208.93 GPRESSAVG: 2637300 725.033 34.2453 -145.729 49.4505 480.521 110.807 -110.692 104.391 -1195.85 ENERGY: 2637300 6434.4241 12478.9515 5009.9065 241.8313 -113745.4573 1471.3232 1.3004 0.0000 35086.6024 -53021.1180 307.4070 -88107.7204 -52833.7583 309.8486 -11839.9813 281.3033 454119.0428 -0.0255 3.2334 SMD 2637400 -27.3034 -1.92583 -20.5546 0 0 -30.6654 PRESSURE: 2637400 -11491.8 367.547 -221.044 367.547 -11852.5 377.768 -219.799 382.834 -13280.8 GPRESSURE: 2637400 623.817 70.0153 -289.271 202.954 96.9415 358.041 -161.263 244.163 -1355.41 PRESSAVG: 2637400 669.432 101.739 -121.836 101.739 469.31 111.367 -107.703 109.233 -1223.47 GPRESSAVG: 2637400 678.267 93.2402 -119.123 90.7896 466.622 95.5334 -110.047 108.599 -1229.1 ENERGY: 2637400 6292.7052 12337.5906 5056.5925 250.4386 -113280.1928 1050.9175 2.0819 0.0000 35268.0323 -53021.8342 308.9966 -88289.8665 -52833.8859 310.5826 -12208.3979 -211.5503 453868.7402 -28.2437 -28.0697 SMD 2637500 -26.9806 -1.95271 -20.9318 0 0 -4.52785 PRESSURE: 2637500 -11320.6 -40.9809 -153.392 -40.9809 -12192.3 245.959 -154.397 243.647 -13526 GPRESSURE: 2637500 879.498 -21.7875 -237.941 135.075 51.6633 259.694 -179.217 457.913 -1429.26 PRESSAVG: 2637500 706.879 62.6616 -123.427 62.6616 452.752 109.863 -122.225 108.067 -1069.98 GPRESSAVG: 2637500 702.958 64.4366 -123.388 60.4474 464.019 120.451 -116.212 104.473 -1069.2 ENERGY: 2637500 6437.9778 12320.3652 5033.2931 245.4626 -113507.9013 1133.9362 1.1364 0.0000 35366.2358 -52969.4942 309.8570 -88335.7300 -52789.3801 310.0014 -12346.3332 -166.0334 454324.2683 29.8840 32.5927 SMD 2637600 -27.2902 -2.18628 -21.2361 0 -0 16.5427 PRESSURE: 2637600 -11881.3 -0.947886 -300.354 -0.947886 -11996.1 160.747 -287 163.103 -13247.6 GPRESSURE: 2637600 536.588 65.2169 -323.494 -103.462 325.398 197.726 -245.969 122.716 -1103.01 PRESSAVG: 2637600 758.793 -24.5069 -147.939 -24.5069 311.551 126.665 -145.063 126.248 -1075.54 GPRESSAVG: 2637600 758.517 -14.9733 -146.267 -16.2928 303.107 133.214 -146.983 119.414 -1067.95 ENERGY: 2637600 6425.4932 12307.2845 5019.3810 255.0713 -113374.4910 1026.1292 0.9835 0.0000 35354.2292 -52985.9191 309.7518 -88340.1483 -52799.7647 310.3208 -12374.9889 -80.3407 453678.7588 -1.7305 -2.1084 SMD 2637700 -27.527 -2.08519 -21.1137 0 -0 7.97007 PRESSURE: 2637700 -11487.7 231.005 -113.323 231.005 -12954.3 301.963 -101.681 303.849 -13794.1 GPRESSURE: 2637700 1005.61 137.054 -109.577 42.5552 -200.147 121.612 -207.577 226.962 -1466.48 PRESSAVG: 2637700 869.603 6.90162 -181.238 6.90162 230.09 98.5982 -157.829 96.2379 -1086.44 GPRESSAVG: 2637700 872.472 0.875307 -177.819 4.46607 234.014 94.9574 -162.65 99.7481 -1093.1 ENERGY: 2637700 6395.1337 12353.6369 5025.0156 246.9603 -113189.0023 958.2348 1.0933 0.0000 35254.3549 -52954.5728 308.8767 -88208.9276 -52768.6746 309.9808 -12745.3761 -220.3405 454857.5657 4.4180 4.4620 SMD 2637800 -27.3448 -2.18812 -21.1091 0 -0 7.57959 PRESSURE: 2637800 -11643.5 224.004 -154.731 224.004 -12792.2 212.538 -152.054 213.417 -13208.9 GPRESSURE: 2637800 773.536 289.518 -164.631 179.233 -0.542628 67.1685 -66.612 254.442 -974.822 PRESSAVG: 2637800 897.325 24.2042 -30.8623 24.2042 288.666 151.481 -26.2281 150.192 -1094.06 GPRESSAVG: 2637800 891.689 19.5028 -38.3404 22.8688 286.416 142.384 -20.1103 141.583 -1096.06 ENERGY: 2637800 6458.2033 12301.8125 4996.3249 245.5002 -113589.1953 1289.0083 0.7153 0.0000 35350.8482 -52946.7826 309.7221 -88297.6308 -52763.9625 310.3432 -12548.1928 -67.2761 454768.5190 30.6449 27.3470 SMD 2637900 -27.5432 -2.02765 -21.1051 0 -0 7.22993 PRESSURE: 2637900 -11450.9 88.975 -112.378 88.975 -12085.1 557.599 -103.435 553.539 -13283.1 GPRESSURE: 2637900 876.266 135.041 -71.5103 134.165 421.779 397.516 -41.1798 391.637 -1100.29 PRESSAVG: 2637900 856.868 21.2267 -17.1006 21.2267 315.636 102.397 -10.1771 102.349 -1146.73 GPRESSAVG: 2637900 852.462 44.8064 -2.19209 22.0074 309.489 105.8 -5.44949 102.498 -1150.9 ENERGY: 2637900 6360.3308 12328.6941 5044.1860 242.4816 -113512.8077 1190.8586 1.2761 0.0000 35447.9489 -52897.0316 310.5729 -88344.9805 -52714.2695 309.9642 -12273.0518 65.9182 455449.9218 8.5913 3.6844 SMD 2638000 -27.3031 -1.35078 -21.1244 0 -0 8.50271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2638000 -11076.3 379.367 -221.533 379.367 -11943.6 455.459 -198.331 432.629 -13069.1 GPRESSURE: 2638000 875.247 37.7712 -206.439 117.623 204.214 345.06 -114.97 557.052 -1119.47 PRESSAVG: 2638000 783.619 48.9171 110.122 48.9171 337.056 96.6962 122.739 86.1529 -1152.19 GPRESSAVG: 2638000 779.205 41.0043 105.134 43.3692 328.103 104.851 119.142 82.1582 -1147.03 TIMING: 2638000 CPU: 61374.1, 0.0233078/step Wall: 61374.1, 0.0233078/step, 21.7669 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2638000 6424.7198 12330.8119 5040.3433 264.4260 -113455.8631 1171.9795 2.5769 0.0000 35191.2097 -53029.7960 308.3235 -88221.0058 -52848.9371 310.0335 -12029.6690 -13.3374 455078.4035 -10.5043 -13.2417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2638000 WRITING COORDINATES TO DCD FILE AT STEP 2638000 WRITING COORDINATES TO RESTART FILE AT STEP 2638000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2638000 FINISHED WRITING RESTART VELOCITIES SMD 2638100 -26.9601 -1.53409 -21.0173 0 -0 0.996352 PRESSURE: 2638100 -11136.5 53.277 -325.729 53.277 -11961 203.029 -335.133 193.065 -12785.6 GPRESSURE: 2638100 821.35 -13.9016 -174.094 -9.6195 234.569 196.597 -214.427 211.929 -922.09 PRESSAVG: 2638100 742.128 29.9495 -41.1841 29.9495 341.249 189.869 -44.3272 182.51 -1160.56 GPRESSAVG: 2638100 747.372 17.262 -54.2623 37.4895 349.564 178.772 -54.0907 202.992 -1160.23 ENERGY: 2638100 6394.2201 12222.5534 5074.3719 249.2814 -113646.2964 1287.2677 1.8837 0.0000 35402.0673 -53014.6508 310.1709 -88416.7181 -52834.3960 310.1464 -11960.9977 44.6097 454182.0771 -25.7280 -21.0968 SMD 2638200 -26.8365 -2.1097 -20.9908 0 0 -0.914042 PRESSURE: 2638200 -10834.5 -157.076 -18.0029 -157.076 -11555.9 163.765 -17.0479 162.498 -12292 GPRESSURE: 2638200 1481.03 -1.94643 -163.807 -89.1925 790.771 -103.294 -118.631 41.1564 -377.888 PRESSAVG: 2638200 692.822 88.0594 -46.2999 88.0594 426.324 102.416 -49.8257 95.3913 -1160.83 GPRESSAVG: 2638200 699.345 89.4183 -31.4501 87.9372 430.227 97.8662 -43.8236 82.3822 -1163.41 ENERGY: 2638200 6404.0078 12216.6101 5092.3895 253.7945 -113680.7812 1334.5015 1.8037 0.0000 35339.5630 -53038.1111 309.6233 -88377.6741 -52849.8304 309.9595 -11560.8063 631.3030 454289.0931 -13.8962 -11.2800 SMD 2638300 -26.8889 -2.32112 -21.3045 0 -0 20.8066 PRESSURE: 2638300 -11849.6 64.038 272.912 64.038 -12324.2 -246.962 268.495 -248.955 -13578.6 GPRESSURE: 2638300 253.146 -18.004 37.808 -20.2069 -100.746 -70.9045 201.687 -37.9237 -1433.24 PRESSAVG: 2638300 653.324 -24.8301 95.3967 -24.8301 513.071 25.7293 94.9175 25.5885 -1181.3 GPRESSAVG: 2638300 658.71 -16.9268 95.025 -26.0172 513.356 26.7769 91.9832 30.2621 -1173.08 ENERGY: 2638300 6416.5881 12221.7011 5004.4106 264.4763 -113849.5227 1317.4810 4.1764 0.0000 35607.7805 -53012.9087 311.9732 -88620.6891 -52819.1112 310.4054 -12584.1307 -426.9461 455156.2848 -4.9679 -0.3383 SMD 2638400 -27.4729 -2.18702 -21.1258 0 -0 8.32058 PRESSURE: 2638400 -11126.7 -79.515 -103.9 -79.515 -11136.2 261.136 -117.585 253.009 -13111.3 GPRESSURE: 2638400 1015.46 -68.3456 -191.067 -145.65 828.233 159.201 -186.835 104.083 -999.659 PRESSAVG: 2638400 768.067 -71.0887 23.6246 -71.0887 444.758 68.8254 18.591 63.9774 -1164.69 GPRESSAVG: 2638400 757.869 -78.0409 16.2904 -66.2379 446.962 72.7195 20.4428 59.3943 -1168.33 ENERGY: 2638400 6358.6990 12279.8945 5053.7830 245.0741 -113479.5197 1276.7349 2.4933 0.0000 35259.1910 -53003.6499 308.9191 -88262.8409 -52816.7274 310.1084 -11791.4216 281.3433 455179.6995 16.0437 12.1680 SMD 2638500 -27.5002 -1.96542 -20.9689 0 0 -2.64701 PRESSURE: 2638500 -11731.9 -27.192 51.4055 -27.192 -12477.6 278.933 31.3645 277.284 -13494.3 GPRESSURE: 2638500 793.108 -45.7671 -286.92 -80.3427 324.817 282.347 -144.759 365.895 -1220.97 PRESSAVG: 2638500 693.014 -6.34787 -5.81062 -6.34787 456.561 177.13 -11.7627 169.223 -1145 GPRESSAVG: 2638500 696.827 -7.42076 -15.5516 -17.817 462.347 180.246 -7.99501 178.001 -1146.1 ENERGY: 2638500 6453.2882 12347.2386 5031.6570 236.5842 -113683.3398 1332.0562 4.8927 0.0000 35286.3475 -52991.2755 309.1570 -88277.6230 -52811.8218 310.2906 -12567.9438 -34.3477 454729.0562 1.5241 4.3574 SMD 2638600 -27.5156 -1.74333 -21.1177 0 -0 7.621 PRESSURE: 2638600 -11522 -238.496 131.712 -238.496 -12306.6 188.824 135.101 177.062 -13278.5 GPRESSURE: 2638600 833.165 -154.278 79.8586 -141.574 526.02 18.9165 111.906 -71.7107 -1227.76 PRESSAVG: 2638600 651.523 -93.0752 11.3817 -93.0752 407.269 30.8718 -1.52301 30.0416 -1093.74 GPRESSAVG: 2638600 647.51 -91.7392 26.4772 -78.4575 404.534 35.903 -6.4181 24.908 -1091.91 ENERGY: 2638600 6413.7435 12220.5372 5068.8238 260.0500 -113681.2890 1288.1943 2.9081 0.0000 35393.9316 -53033.1005 310.0996 -88427.0321 -52848.9591 309.9143 -12369.0470 43.8089 454684.8784 -11.6488 -13.2880 SMD 2638700 -27.2232 -1.84029 -20.9643 0 0 -3.10751 PRESSURE: 2638700 -12188.9 -205.115 370.287 -205.115 -12182.1 134.81 357.742 132.583 -12769.4 GPRESSURE: 2638700 525.807 -24.6906 110.249 -147.331 898.472 116.127 143.334 187.637 -768.997 PRESSAVG: 2638700 761.149 -54.8979 100.344 -54.8979 483.328 114.236 97.9175 107.246 -1116.08 GPRESSAVG: 2638700 759.744 -42.7012 98.972 -60.7877 479.261 111.513 97.2709 105.359 -1121.04 ENERGY: 2638700 6445.9881 12324.3239 5052.3995 257.3035 -114094.4497 1475.1222 2.3176 0.0000 35300.3582 -53236.6367 309.2798 -88536.9949 -53050.0412 309.8945 -12380.1617 218.4273 454399.5076 42.7984 39.3204 SMD 2638800 -27.4245 -1.71586 -21.2654 0 -0 17.7419 PRESSURE: 2638800 -12584.3 -375.288 328.493 -375.288 -11909.3 50.5449 336.697 41.3577 -13408.1 GPRESSURE: 2638800 -202.108 -293.998 194.44 -185.65 450.185 169.696 174.337 90.3226 -1069.8 PRESSAVG: 2638800 576.043 -75.9779 133.22 -75.9779 477.118 68.3526 125.213 64.4683 -1102.14 GPRESSAVG: 2638800 588.234 -77.3382 133.56 -80.1457 463.879 63.26 131.267 69.1428 -1099.31 ENERGY: 2638800 6383.1721 12424.4468 5052.7123 242.1465 -113434.0755 1066.6775 1.5249 0.0000 35069.4242 -53193.9710 307.2565 -88263.3952 -53001.9978 309.1207 -12633.8879 -273.9060 456339.1864 -16.3261 -15.7334 SMD 2638900 -27.4033 -2.06587 -21.3663 0 -0 24.6863 PRESSURE: 2638900 -11510.4 -177.209 139.843 -177.209 -11640.2 -470.365 146.918 -476.981 -13551.1 GPRESSURE: 2638900 506.126 -34.7742 -31.9461 -106.87 598.085 -257.572 -23.3359 -346.686 -1266.11 PRESSAVG: 2638900 530.285 -55.6713 58.9485 -55.6713 547.852 8.80736 72.5166 -1.97001 -1067.75 GPRESSAVG: 2638900 519.121 -69.676 66.1884 -53.6089 549.822 10.2055 71.3419 3.50823 -1062.82 ENERGY: 2638900 6339.7020 12208.7238 5031.2833 246.5741 -113654.4744 1317.5612 1.9556 0.0000 35280.0615 -53228.6129 309.1020 -88508.6744 -53039.3410 309.4337 -12233.9208 -53.9648 455598.2756 3.4635 2.0415 SMD 2639000 -27.4358 -1.7151 -21.9119 0 -0 62.523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2639000 -11742.1 147.843 -62.8854 147.843 -11685.2 36.9289 -47.9441 33.067 -13012.3 GPRESSURE: 2639000 345.571 121.273 -223.452 171.121 400.418 84.0549 -26.9966 -142.826 -1146.74 PRESSAVG: 2639000 546.93 50.9913 3.92979 50.9913 523.508 52.82 13.6903 49.0879 -1050.27 GPRESSAVG: 2639000 549.305 48.546 1.27115 55.0539 526.483 49.138 12.4258 48.4247 -1060.5 TIMING: 2639000 CPU: 61397.4, 0.0233498/step Wall: 61397.4, 0.0233498/step, 21.7996 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2639000 6266.4778 12246.4677 5006.4972 247.8124 -113508.2927 1130.3252 1.6794 0.0000 35321.5967 -53287.4365 309.4659 -88609.0332 -53099.2154 308.8740 -12146.5252 -133.5824 456610.2113 6.7221 5.0958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2639000 WRITING COORDINATES TO DCD FILE AT STEP 2639000 WRITING COORDINATES TO RESTART FILE AT STEP 2639000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2639000 FINISHED WRITING RESTART VELOCITIES SMD 2639100 -27.268 -1.67965 -21.7049 0 -0 48.0729 PRESSURE: 2639100 -11015 0.964392 -31.6217 0.964392 -10943.9 116.675 -24.5134 108.576 -12746.6 GPRESSURE: 2639100 1201.39 167.725 16.3285 -40.2114 1200.5 53.0399 -76.404 92.1882 -543.486 PRESSAVG: 2639100 613.298 10.5236 -70.9472 10.5236 453.005 91.2549 -48.1529 82.7917 -1142.76 GPRESSAVG: 2639100 616.377 24.1851 -72.8468 9.18824 462.954 98.9222 -51.0032 71.5723 -1141.98 ENERGY: 2639100 6345.6989 12213.5926 4988.3408 254.5166 -114003.4208 1586.9464 0.9536 0.0000 35218.5493 -53394.8227 308.5630 -88613.3720 -53212.2221 309.1365 -11568.4830 619.4655 455021.7530 -25.4860 -20.8837 SMD 2639200 -27.2543 -2.01882 -21.6751 0 -0 45.9304 PRESSURE: 2639200 -11871.1 -13.6767 40.9588 -13.6767 -12056.4 416.861 55.8762 403.436 -13607.3 GPRESSURE: 2639200 165.407 60.3429 36.7539 45.8552 -2.78095 471.192 -10.6137 189.525 -1535.69 PRESSAVG: 2639200 634.775 -25.0484 36.8105 -25.0484 562.436 153.092 44.9418 145.021 -1185.91 GPRESSAVG: 2639200 630.264 -34.6083 37.1437 -22.9274 557.99 141.678 45.2446 151.231 -1172.92 ENERGY: 2639200 6484.1747 12226.8095 4994.3225 247.5930 -113583.8046 1081.3874 1.6743 0.0000 35204.5208 -53343.3223 308.4401 -88547.8431 -53160.4098 309.0228 -12511.5769 -457.6875 456516.0407 3.7666 5.1101 SMD 2639300 -27.3697 -1.59881 -21.8803 0 -0 60.1199 PRESSURE: 2639300 -12248.3 64.3356 -199.533 64.3356 -12013.7 280.317 -179.972 264.523 -13228.3 GPRESSURE: 2639300 43.2336 -64.792 -140.485 -107.148 331.178 130.278 10.7194 30.9718 -1243.77 PRESSAVG: 2639300 515.985 108.397 -55.5389 108.397 484.97 169.243 -41.1112 153.611 -1032.84 GPRESSAVG: 2639300 518.708 116.105 -58.3876 106.093 485.993 178.065 -42.645 150.607 -1032 ENERGY: 2639300 6403.5136 12238.7035 5081.1092 245.9067 -113734.2466 1263.4538 2.1002 0.0000 35241.1849 -53258.2747 308.7613 -88499.4597 -53067.6228 309.4535 -12496.7837 -289.7866 456453.0383 -10.6288 -9.1002 SMD 2639400 -27.415 -1.57335 -21.7502 0 -0 51.0085 PRESSURE: 2639400 -11891.7 123.362 94.961 123.362 -11158.9 262.277 131.385 234.24 -13163.2 GPRESSURE: 2639400 692.47 197.241 122.87 15.5889 767.017 144.111 50.2729 236.799 -864.726 PRESSAVG: 2639400 649.631 112.51 -57.7777 112.51 667.26 115.149 -35.0705 95.3643 -1236.89 GPRESSAVG: 2639400 650.585 100.737 -67.0086 119.31 664.134 123.922 -19.8844 91.9381 -1235.81 ENERGY: 2639400 6390.5929 12237.2832 5015.1168 274.6306 -113699.0516 1297.8982 2.5111 0.0000 35282.5049 -53198.5139 309.1234 -88481.0187 -53005.6864 308.9689 -12071.2526 198.2533 455494.0368 26.6656 26.3044 SMD 2639500 -27.5725 -1.94841 -21.3991 0 -0 26.5475 PRESSURE: 2639500 -11938.3 160.466 -99.0874 160.466 -11695.6 -94.4374 -78.0912 -110.54 -13894.6 GPRESSURE: 2639500 417.583 318.356 102.535 238.412 440.214 104.868 19.98 86.7667 -1406.07 PRESSAVG: 2639500 585.307 156.054 -54.6412 156.054 598.333 136.962 -29.5849 119.081 -1164.26 GPRESSAVG: 2639500 587.136 161.755 -45.5074 146.163 600.386 131.997 -37.5008 119.243 -1168.5 ENERGY: 2639500 6450.2056 12164.3507 4999.5653 251.0481 -113681.5849 1329.5184 1.3488 0.0000 35275.7709 -53209.7772 309.0644 -88485.5481 -53022.8176 308.9919 -12509.5067 -182.7566 455852.3366 6.4607 6.3422 SMD 2639600 -27.3504 -1.7944 -21.059 0 -0 2.84571 PRESSURE: 2639600 -11548.6 478.638 -256.207 478.638 -11256.8 -266.302 -228.799 -283.746 -13099.2 GPRESSURE: 2639600 1087.66 286.851 -379.304 283.615 1013.5 143.497 -99.4295 -104.889 -514.099 PRESSAVG: 2639600 634.613 100.836 -25.9308 100.836 578.419 -0.327456 -4.83549 -14.1165 -1166.11 GPRESSAVG: 2639600 632.444 101.052 -26.5443 98.5667 580.46 -1.76274 -1.18811 -6.57835 -1161.25 ENERGY: 2639600 6392.5767 12315.3907 4995.6461 244.7750 -113962.2191 1534.1068 1.8478 0.0000 35177.2601 -53300.6158 308.2013 -88477.8760 -53117.5075 309.2270 -11968.2025 529.0220 454124.1525 15.6391 17.2166 SMD 2639700 -27.2441 -1.42715 -20.9942 0 0 -1.72385 PRESSURE: 2639700 -12014.1 81.6447 -181.779 81.6447 -11481.9 -130.364 -152.462 -148.958 -13709.8 GPRESSURE: 2639700 519.295 -55.81 -169.323 -25.9981 913.54 60.1606 -91.9811 15.0881 -1350.68 PRESSAVG: 2639700 651.665 30.3527 -75.8961 30.3527 688.423 -11.8578 -46.0507 -32.9257 -1303.2 GPRESSAVG: 2639700 651.385 35.2056 -90.6942 33.9192 689.389 -9.32799 -46.3277 -35.6199 -1304.84 ENERGY: 2639700 6368.9720 12177.7683 5082.4459 265.2279 -113532.9542 1243.8487 0.9663 0.0000 35144.1804 -53249.5446 307.9115 -88393.7251 -53058.5985 309.1632 -12401.9457 27.3842 455407.7715 12.2965 11.9765 SMD 2639800 -27.4079 -1.71726 -21.1923 0 -0 11.9724 PRESSURE: 2639800 -11523.4 24.8112 -170.973 24.8112 -11776 -174.215 -140.738 -196.48 -12810.7 GPRESSURE: 2639800 999.782 -31.0266 -234.625 -144.988 883.065 -180.407 -91.6738 -15.305 -598.287 PRESSAVG: 2639800 564.928 39.1314 46.7903 39.1314 621.984 28.4541 66.6179 12.0724 -1191.35 GPRESSAVG: 2639800 563.645 26.3686 63.3363 45.1211 622.414 31.4789 66.0656 8.28074 -1198.82 ENERGY: 2639800 6408.8913 12243.5618 4961.0016 234.1292 -113838.0786 1610.1227 1.1464 0.0000 35247.8596 -53131.3660 308.8198 -88379.2257 -52946.7975 308.5003 -12036.6923 428.1867 455070.0011 -1.4786 -4.2548 SMD 2639900 -27.629 -2.37337 -21.3438 0 -0 22.4268 PRESSURE: 2639900 -12070.6 164.044 -200.684 164.044 -11844.4 -82.0074 -190.528 -98.2673 -13488.7 GPRESSURE: 2639900 349.663 239.826 -42.7689 37.9215 671.767 -13.9752 -89.4218 11.3429 -1454.23 PRESSAVG: 2639900 538.027 56.3723 -42.8794 56.3723 615.488 -1.69208 -12.2564 -24.8166 -1127.88 GPRESSAVG: 2639900 537.119 70.3752 -37.3011 58.9882 615.872 -9.3016 -13.4609 -26.6428 -1133.12 ENERGY: 2639900 6461.5251 12207.4531 5045.3295 260.6330 -113663.2124 1458.7419 1.0142 0.0000 35101.9310 -53126.5847 307.5413 -88228.5156 -52937.2960 309.3188 -12467.8938 -144.2665 454996.7968 8.5442 6.6241 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2640000 -27.4818 -2.24161 -21.9734 0 -0 66.1011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2640000 -11609.5 65.2116 -4.66317 65.2116 -11494.6 -212.866 5.73577 -218.634 -13711.1 GPRESSURE: 2640000 516.407 -158.162 191.568 -100.552 473.977 -85.1592 -63.9953 -10.9645 -1899.09 PRESSAVG: 2640000 537.311 40.4295 -43.1442 40.4295 674.041 -79.682 -30.9868 -93.294 -1280.5 GPRESSAVG: 2640000 536.848 42.16 -56.5155 39.2127 666.667 -77.9115 -34.2271 -94.2333 -1277.94 TIMING: 2640000 CPU: 61420.7, 0.0232428/step Wall: 61420.7, 0.0232428/step, 21.6933 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640000 6382.8940 12235.0793 5032.3391 254.6464 -113461.9700 1269.2358 1.0368 0.0000 35144.5110 -53142.2275 307.9143 -88286.7385 -52960.6078 308.4711 -12271.7329 -302.9033 456186.0401 -23.0487 -24.8069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2640000 WRITING COORDINATES TO DCD FILE AT STEP 2640000 WRITING COORDINATES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART VELOCITIES SMD 2640100 -27.4274 -1.77748 -21.7982 0 -0 53.8602 PRESSURE: 2640100 -10997.1 48.8689 366.666 48.8689 -10969.7 -15.7167 392.423 -23.3199 -12783.1 GPRESSURE: 2640100 1040.25 56.6134 184.367 -4.16338 1055.35 -195.574 236.948 31.1863 -729.029 PRESSAVG: 2640100 590.697 36.349 37.0962 36.349 721.255 -217.176 48.9824 -222.943 -1204.89 GPRESSAVG: 2640100 595.623 26.4746 42.6543 25.0293 724.435 -222.694 47.5287 -215.937 -1203.4 ENERGY: 2640100 6256.5878 12441.1012 5039.9814 243.4283 -113794.1327 1479.6129 0.4317 0.0000 35265.1552 -53067.8341 308.9714 -88332.9893 -52874.7137 308.9244 -11583.3154 455.5221 455792.3435 35.6872 38.8866 SMD 2640200 -27.2746 -1.54841 -21.6195 0 -0 41.372 PRESSURE: 2640200 -12163.4 -86.918 -183.661 -86.918 -11522.4 -312.902 -149.436 -313.407 -13118.5 GPRESSURE: 2640200 336.171 118.415 -251.406 19.6114 499.111 -167.667 -170.857 -32.9418 -1019.49 PRESSAVG: 2640200 569.833 32.1699 43.8685 32.1699 645.952 -159.816 62.9423 -154.338 -1324.6 GPRESSAVG: 2640200 571.088 31.8256 36.7556 43.2911 651.942 -148.877 72.7935 -143.44 -1317.63 ENERGY: 2640200 6289.9719 12324.9351 5030.6307 264.2124 -113508.8336 1228.4818 0.8913 0.0000 35327.2869 -53042.4236 309.5157 -88369.7105 -52846.1346 309.2011 -12268.0921 -61.4020 455164.2731 -36.2702 -31.5328 LDB: ============= START OF LOAD BALANCING ============== 61469.7 LDB: ============== END OF LOAD BALANCING =============== 61469.7 SMD 2640300 -27.2785 -1.59235 -21.5014 0 -0 33.0993 PRESSURE: 2640300 -12062.5 120.658 -103.708 120.658 -11457.7 23.2498 -78.3671 14.3531 -13625.1 GPRESSURE: 2640300 365.631 19.5434 -129.86 128.493 675.263 28.1579 -85.3077 9.65974 -1411.81 PRESSAVG: 2640300 412.995 18.0166 -7.50912 18.0166 748.934 -60.5793 12.9533 -59.7509 -1154.58 GPRESSAVG: 2640300 415.13 23.9733 -2.90557 15.1197 744.452 -59.7229 11.4455 -72.5717 -1145.15 ENERGY: 2640300 6455.0829 12241.7839 5036.8230 257.4351 -113409.3734 1080.0882 1.0724 0.0000 35387.0122 -52950.0757 310.0390 -88337.0879 -52764.9411 310.1460 -12381.7836 -123.6376 455472.0295 2.4499 4.8112 LDB: ============= START OF LOAD BALANCING ============== 61472.1 LDB: TIME 61472.1 LOAD: AVG 1.54211 MAX 1.58766 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25754 LDB: TIME 61472.1 LOAD: AVG 1.54211 MAX 1.58766 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25754 LDB: ============== END OF LOAD BALANCING =============== 61472.1 SMD 2640400 -27.4145 -1.65213 -21.5569 0 -0 36.8854 PRESSURE: 2640400 -12112.1 93.5341 220.447 93.5341 -11489.9 -479.543 259.877 -506.873 -13709 GPRESSURE: 2640400 648.339 178.346 135.319 126.393 762.852 -296.059 332.936 -288.42 -1181.43 PRESSAVG: 2640400 496.796 99.5473 -36.7864 99.5473 678.456 -84.8846 -19.5546 -96.5624 -1214.49 GPRESSAVG: 2640400 490.853 108.888 -41.6213 102.459 685.305 -84.0574 -27.7149 -90.698 -1224.69 ENERGY: 2640400 6462.8811 12250.1948 4995.9415 249.9025 -113715.2985 1443.7841 1.4987 0.0000 35233.4020 -53077.6939 308.6932 -88311.0958 -52889.1988 309.7025 -12436.9924 76.5861 456051.2069 -13.0793 -16.1763 SMD 2640500 -27.1179 -1.5687 -21.6268 0 -0 41.6729 PRESSURE: 2640500 -12162.8 -23.6716 -16.6798 -23.6716 -12414.1 -293.954 -1.17203 -305.599 -14019.1 GPRESSURE: 2640500 153.675 108.568 85.2316 2.60418 -208.383 -107.884 64.3106 -42.9618 -1543.05 PRESSAVG: 2640500 454.702 121.782 90.3511 121.782 516.565 -131.891 105.182 -146.861 -1020.01 GPRESSAVG: 2640500 450.096 108.347 97.3398 113.405 507.957 -135.495 108.626 -143.884 -1021.33 ENERGY: 2640500 6349.7056 12207.9413 5006.0161 230.6071 -113272.9538 1098.0868 0.9222 0.0000 35278.6837 -53100.9910 309.0899 -88379.6748 -52910.2898 309.6654 -12865.3271 -532.5869 458160.0911 -16.2462 -21.0923 SMD 2640600 -27.3463 -1.59521 -21.5018 0 -0 32.9221 PRESSURE: 2640600 -11473.4 -40.5102 88.4538 -40.5102 -11827.6 -283.108 105.598 -290.387 -13162.7 GPRESSURE: 2640600 909.543 32.566 230.661 65.305 529.806 100.606 120.407 34.131 -926.88 PRESSAVG: 2640600 563.805 22.4969 93.8823 22.4969 611.516 -25.0231 106.762 -35.0517 -1161.94 GPRESSAVG: 2640600 563.642 33.3414 92.091 26.8671 618.448 -24.8085 110.979 -35.2361 -1165.72 ENERGY: 2640600 6420.7971 12208.3068 5044.1507 246.5940 -113670.9017 1311.8797 0.4220 0.0000 35363.4869 -53075.2644 309.8329 -88438.7513 -52888.2842 309.3311 -12154.5646 170.8230 456434.8104 4.4618 5.4549 SMD 2640700 -27.2822 -1.65019 -21.3605 0 -0 23.0346 PRESSURE: 2640700 -12321.5 214.922 -211.665 214.922 -12185.1 -123.926 -192.836 -132.836 -13376.4 GPRESSURE: 2640700 177.051 298.93 -151.11 316.785 131.204 3.73369 -13.8511 158.827 -1288.95 PRESSAVG: 2640700 554.067 29.8612 59.197 29.8612 614.29 -42.2636 78.7406 -50.893 -1093.31 GPRESSAVG: 2640700 557.396 29.952 59.4575 34.5122 613.622 -46.6548 74.1249 -43.366 -1104.69 ENERGY: 2640700 6588.2016 12211.3373 4978.2259 243.1614 -113487.7742 1229.5698 0.7698 0.0000 35170.7053 -53065.8031 308.1438 -88236.5083 -52886.2339 309.6025 -12627.6427 -326.8973 454913.7871 25.0171 22.1077 SMD 2640800 -27.1488 -1.69631 -21.5025 0 -0 32.8299 PRESSURE: 2640800 -11024.1 -289.958 -143.919 -289.958 -10767.6 -384.754 -129.392 -378.809 -12387.7 GPRESSURE: 2640800 934.241 -89.88 -3.74511 32.96 1038.35 -258.705 195.072 -332.256 -455.703 PRESSAVG: 2640800 567.078 33.1306 -12.173 33.1306 550.166 -68.579 2.67252 -69.6859 -1151.86 GPRESSAVG: 2640800 556.538 22.8598 -17.1165 22.569 550.604 -65.5191 0.297718 -74.972 -1149.41 ENERGY: 2640800 6413.6600 12228.6446 4993.8297 254.5854 -113371.6321 1276.4654 0.6425 0.0000 35185.3642 -53018.4402 308.2723 -88203.8044 -52838.5670 309.5193 -11393.1297 505.6289 455641.2152 -11.5380 -14.0901 SMD 2640900 -27.3599 -1.61394 -21.264 0 -0 16.1884 PRESSURE: 2640900 -11606.4 6.36012 -34.2869 6.36012 -11818.5 140.717 -8.84872 148.495 -13268 GPRESSURE: 2640900 390.437 127.201 56.5514 50.6124 293.813 28.5715 35.7685 109.31 -1383.98 PRESSAVG: 2640900 552.116 -9.07573 133.669 -9.07573 497.032 -111.019 162.909 -107.482 -1149.95 GPRESSAVG: 2640900 561.081 -3.24746 141.939 -6.37058 485.047 -111.922 156.685 -113.003 -1128.18 ENERGY: 2640900 6420.2062 12132.7755 5012.9089 239.5486 -113751.4460 1305.8742 1.6318 0.0000 35603.2282 -53035.2726 311.9333 -88638.5008 -52850.9489 309.3721 -12230.9657 -233.2432 454742.3014 -33.5995 -27.3494 SMD 2641000 -27.1851 -1.48487 -20.9084 0 0 -8.59082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2641000 -11489.6 71.1966 476.619 71.1966 -11901.4 -10.2857 502.24 -13.6818 -13170.3 GPRESSURE: 2641000 603.878 28.2121 244.337 136.028 243.085 74.5574 440.014 -18.8015 -1329.63 PRESSAVG: 2641000 675.062 6.19391 112.41 6.19391 480.15 15.3422 139.329 19.3365 -1187.65 GPRESSAVG: 2641000 677.351 -4.50658 102.233 10.2011 493.738 22.2963 139.42 13.0409 -1192.23 TIMING: 2641000 CPU: 61443.9, 0.0231945/step Wall: 61443.9, 0.0231945/step, 21.6418 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2641000 6458.7937 12262.8912 5018.5920 253.8587 -113670.8525 1248.0587 1.6545 0.0000 35428.0069 -52998.9969 310.3982 -88427.0037 -52811.8009 310.4976 -12187.0765 -160.8876 454811.9879 -10.8117 -7.0484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2641000 WRITING COORDINATES TO DCD FILE AT STEP 2641000 WRITING COORDINATES TO RESTART FILE AT STEP 2641000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2641000 FINISHED WRITING RESTART VELOCITIES SMD 2641100 -27.3107 -1.56874 -20.5406 0 0 -34.2149 PRESSURE: 2641100 -10819.7 -12.6899 177.405 -12.6899 -11604.7 118.238 207.709 101.18 -13452.8 GPRESSURE: 2641100 1292.13 14.3726 103.576 -24.6996 720.12 40.8342 315.148 -10.3198 -1163.89 PRESSAVG: 2641100 755.618 63.2421 210.374 63.2421 481.989 -10.6663 238.561 -21.5133 -1264.67 GPRESSAVG: 2641100 758.761 55.8535 214.465 64.2351 488.371 -25.3609 246.249 -15.4318 -1259.12 ENERGY: 2641100 6374.9525 12232.1927 5033.7759 234.5537 -113509.1351 1305.2775 2.1368 0.0000 35251.8908 -53074.3552 308.8551 -88326.2460 -52889.2235 309.5858 -11959.0583 282.7843 455323.4827 -9.0211 -3.9947 SMD 2641200 -27.3094 -1.78391 -19.9994 0 0 -71.8843 PRESSURE: 2641200 -12133.8 -88.1615 423.926 -88.1615 -11935.2 -293.761 468.932 -312.247 -13098.9 GPRESSURE: 2641200 45.7859 -164.664 230.644 -29.5594 242.62 -111.445 371.245 -239.15 -1192.79 PRESSAVG: 2641200 697.021 -17.7217 164.609 -17.7217 557.883 56.1837 212.14 34.3985 -1225.11 GPRESSAVG: 2641200 696.068 1.75259 155.434 -23.9705 554.31 59.4473 206.858 34.1512 -1236.28 ENERGY: 2641200 6536.7249 12229.7856 4980.7696 253.2361 -113418.9367 1107.1231 2.9690 0.0000 35231.9054 -53076.4229 308.6800 -88308.3283 -52899.8404 309.7822 -12389.3022 -301.4609 455513.9168 9.9309 4.6994 SMD 2641300 -27.3004 -2.04518 -20.2637 0 0 -53.5907 PRESSURE: 2641300 -11892.8 133.614 161.656 133.614 -12028.5 -45.1489 207.527 -63.6474 -13354.3 GPRESSURE: 2641300 818.707 50.1959 179.556 17.2755 450.872 171.351 178.889 162.879 -791.005 PRESSAVG: 2641300 651.643 19.9765 150.896 19.9765 595.42 47.9204 195.367 31.6246 -1222.22 GPRESSAVG: 2641300 653.258 21.0507 153.923 15.936 590.657 48.9831 188.468 28.9267 -1222.99 ENERGY: 2641300 6462.3525 12205.1479 5032.3639 263.2706 -113554.7260 1156.4052 3.9134 0.0000 35160.8077 -53270.4649 308.0571 -88431.2727 -53088.0238 309.9052 -12425.1987 159.5245 454597.1094 8.2807 6.9746 SMD 2641400 -27.5095 -2.09876 -20.512 0 0 -36.4086 PRESSURE: 2641400 -12137 -217.924 -45.2146 -217.924 -11774.5 -91.9069 -8.50438 -107.32 -14229 GPRESSURE: 2641400 437.12 -191.849 -46.7091 -103.311 660.22 -7.93156 113.927 -67.5608 -1657.87 PRESSAVG: 2641400 561.87 -23.8426 35.2958 -23.8426 613.202 79.701 81.7619 58.7968 -1233.53 GPRESSAVG: 2641400 561.689 -32.9028 35.2392 -16.2634 605.876 77.3058 105.694 66.292 -1227.29 ENERGY: 2641400 6362.2769 12232.6927 5055.1549 265.8616 -113522.8360 1153.6984 2.7009 0.0000 35205.4905 -53244.9603 308.4486 -88450.4508 -53051.9916 308.6882 -12713.4847 -186.8424 454938.2804 -19.4865 -19.9088 SMD 2641500 -27.4936 -2.12363 -20.6942 0 0 -23.8183 PRESSURE: 2641500 -11244.7 -116.745 49.4214 -116.745 -11414.4 154.079 100.901 135.855 -13531.3 GPRESSURE: 2641500 818.624 -358.607 -51.3877 -97.6565 588.433 250.377 123.158 80.6019 -1358.32 PRESSAVG: 2641500 724.937 -28.9037 98.4576 -28.9037 542.219 0.358481 142.676 -14.0437 -1239.19 GPRESSAVG: 2641500 716.152 -23.1075 113.392 -32.6692 542.539 1.05501 128.829 -21.0994 -1245.12 ENERGY: 2641500 6387.0903 12202.7948 5055.0808 242.4517 -113588.3604 1297.7457 4.0496 0.0000 35257.0379 -53142.1096 308.9002 -88399.1475 -52961.2509 309.4953 -12063.5092 16.2458 455190.3482 9.3212 4.5240 SMD 2641600 -27.3747 -1.8815 -21.1926 0 -0 10.7397 PRESSURE: 2641600 -11402.8 -44.6036 181.622 -44.6036 -11745.3 347.139 240.935 331.566 -13028.3 GPRESSURE: 2641600 780.094 -118.167 51.715 98.582 374.076 64.3396 287.837 -37.7778 -1217.78 PRESSAVG: 2641600 720.809 86.6015 -43.8886 86.6015 558.564 88.0843 18.0878 64.8619 -1269.64 GPRESSAVG: 2641600 719.313 88.395 -54.5824 83.4429 568.942 85.342 16.006 68.9802 -1266.6 ENERGY: 2641600 6452.3229 12168.9621 4999.7046 243.2659 -113603.6248 1113.6519 6.0413 0.0000 35416.6968 -53202.9793 310.2991 -88619.6761 -53014.0105 309.8981 -12058.7731 -21.2026 456268.3596 3.2447 7.2197 SMD 2641700 -27.1488 -1.48428 -20.9076 0 0 -9.12867 PRESSURE: 2641700 -11076.9 -67.087 -112.885 -67.087 -11211.8 -325.696 -69.1097 -333.453 -13427.4 GPRESSURE: 2641700 982.731 -55.1118 25.8026 -83.137 868.663 -416.814 -68.1166 -374.163 -1096.75 PRESSAVG: 2641700 686.415 75.44 -43.463 75.44 629.082 69.0864 15.7302 53.6284 -1379.3 GPRESSAVG: 2641700 696.465 66.6536 -39.5428 85.0286 625.126 77.7306 19.1313 62.1047 -1375.6 ENERGY: 2641700 6391.4008 12274.5654 5036.7639 241.9866 -113638.7898 1193.9849 3.7434 0.0000 35251.0173 -53245.3275 308.8475 -88496.3448 -53056.4241 308.7623 -11905.3472 251.5479 455470.7533 -21.2681 -18.0043 SMD 2641800 -26.8412 -1.82794 -20.8335 0 0 -14.3443 PRESSURE: 2641800 -10682.2 27.0026 293.812 27.0026 -11363.2 146.409 330.917 137.88 -13624.1 GPRESSURE: 2641800 1194.67 -57.6808 295.626 -11.4674 850.26 17.0947 187.343 122.641 -1183.15 PRESSAVG: 2641800 832.324 13.0219 19.4945 13.0219 599.037 -54.0242 60.1993 -63.1546 -1389.85 GPRESSAVG: 2641800 824.646 15.9633 30.6758 11.0082 606.283 -52.4487 62.3274 -68.2741 -1390.62 ENERGY: 2641800 6387.4766 12258.6930 4990.7782 249.0390 -113671.6859 1338.6961 2.1076 0.0000 35358.6376 -53086.2578 309.7904 -88444.8954 -52897.0449 310.0893 -11889.8145 287.2601 455898.6584 13.8376 13.4346 SMD 2641900 -27.346 -2.14558 -21.0005 0 0 -2.81537 PRESSURE: 2641900 -11411.9 -84.561 69.8392 -84.561 -11659.6 -21.2879 97.2999 -25.5211 -13453.5 GPRESSURE: 2641900 674.706 -102.918 66.0765 53.5632 683.437 196.531 119.112 -61.112 -1142.15 PRESSAVG: 2641900 707.594 30.4889 89.026 30.4889 620.261 -78.7495 122.935 -83.856 -1375.79 GPRESSAVG: 2641900 712.333 47.918 82.5346 29.7777 606.94 -71.2034 107.808 -90.4609 -1374.21 ENERGY: 2641900 6380.8908 12313.0846 5064.5143 240.3052 -113735.4137 1371.4527 1.5150 0.0000 35345.0737 -53018.5773 309.6716 -88363.6509 -52836.1443 310.1431 -12175.0091 71.9985 455890.4816 -15.9772 -18.3118 SMD 2642000 -27.158 -1.77388 -20.7839 0 0 -17.9321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2642000 -11399.7 -264.163 24.2751 -264.163 -11902.7 -297.069 52.5327 -297.056 -13941.7 GPRESSURE: 2642000 839.57 -227.804 87.9125 -227.782 564.058 79.79 187.407 -101.752 -1705.99 PRESSAVG: 2642000 785.339 46.4228 40.6074 46.4228 616.793 -23.3417 67.2089 -25.8287 -1414.83 GPRESSAVG: 2642000 787.536 31.138 37.0261 45.3651 626.385 -30.1167 81.69 -28.1801 -1431.07 TIMING: 2642000 CPU: 61467, 0.0231389/step Wall: 61467, 0.0231389/step, 21.5834 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2642000 6469.9530 12245.9784 5057.0256 253.0080 -113655.9019 1199.3871 2.1544 0.0000 35398.8724 -53029.5231 310.1429 -88428.3955 -52844.7020 310.2121 -12414.7023 -100.7886 455347.9871 -4.2336 -5.7176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2642000 WRITING COORDINATES TO DCD FILE AT STEP 2642000 WRITING COORDINATES TO RESTART FILE AT STEP 2642000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2642000 FINISHED WRITING RESTART VELOCITIES SMD 2642100 -26.7207 -1.7692 -21.2029 0 -0 11.1096 PRESSURE: 2642100 -11151.3 -183.476 197.401 -183.476 -11439.5 163.667 223.881 169.504 -13714.7 GPRESSURE: 2642100 901.313 -214.944 -53.097 -60.4437 640.875 290.807 180.253 421.477 -1369.46 PRESSAVG: 2642100 811.716 -31.8777 128.013 -31.8777 608.307 80.1641 154.467 82.7702 -1361.7 GPRESSAVG: 2642100 809.206 -34.6844 118.548 -27.4304 601.208 74.2399 159.096 88.2488 -1355.48 ENERGY: 2642100 6366.9142 12086.9908 5027.3347 248.5442 -113551.4458 1178.1811 3.8234 0.0000 35532.7098 -53106.9474 311.3155 -88639.6573 -52921.8834 310.2609 -12101.8307 57.5771 456408.1152 19.4419 18.3118 SMD 2642200 -26.5276 -1.63886 -21.21 0 -0 11.5306 PRESSURE: 2642200 -11613.7 -495.13 -109.564 -495.13 -11284.3 37.7217 -91.3166 36.5173 -13295.2 GPRESSURE: 2642200 686.993 -393.125 -144.461 -258.827 637.136 101.084 10.3382 77.6251 -1232.69 PRESSAVG: 2642200 720.885 -17.9028 98.1457 -17.9028 547.267 -1.62323 120.152 4.52738 -1303.67 GPRESSAVG: 2642200 712.613 -12.592 106.413 -30.5359 554.344 3.86788 109.096 5.75871 -1298.66 ENERGY: 2642200 6420.5927 12266.2458 5049.2461 242.6649 -113562.3141 1382.0177 1.6198 0.0000 35036.7205 -53163.2066 306.9700 -88199.9272 -52973.9349 309.3007 -12064.4131 30.4809 456238.6743 -11.8409 -10.5679 SMD 2642300 -26.2246 -1.48773 -21.2776 0 -0 16.1588 PRESSURE: 2642300 -11315.3 -92.9716 -230.858 -92.9716 -11821.1 120.906 -207.323 110.566 -13503.9 GPRESSURE: 2642300 771.495 125.54 -217.492 65.2951 508.042 -35.7239 -234.716 -59.7726 -1486.34 PRESSAVG: 2642300 665.251 -46.3498 43.1673 -46.3498 655.99 112.126 64.7474 104.866 -1212.76 GPRESSAVG: 2642300 665.38 -51.1349 44.8402 -45.6303 659.462 106.371 66.218 100.769 -1214.47 ENERGY: 2642300 6388.3293 12206.9076 5030.7693 249.4276 -113524.4266 1238.6654 3.0310 0.0000 35229.0110 -53178.2853 308.6547 -88407.2963 -52992.3856 308.5245 -12213.3978 -68.9341 455720.4254 36.1596 36.7899 SMD 2642400 -26.0472 -1.26273 -21.6136 0 -0 39.4377 PRESSURE: 2642400 -11519.4 -122.952 -287.758 -122.952 -11667.8 241.901 -252.336 227.773 -12933.3 GPRESSURE: 2642400 488.991 -131.484 -170.2 29.7806 642.146 -18.3837 -74.4933 156.197 -1006.8 PRESSAVG: 2642400 612.75 31.3618 -10.0582 31.3618 600.828 19.8278 18.3399 8.6348 -1285.31 GPRESSAVG: 2642400 628.071 37.3746 -8.74011 45.0127 589.267 14.2771 16.8139 15.921 -1281.63 ENERGY: 2642400 6381.2003 12178.4044 4994.2144 250.5277 -113723.5044 1392.8578 4.0873 0.0000 35327.7020 -53194.5104 309.5194 -88522.2125 -53006.0869 309.2342 -12040.1474 41.4458 456550.1619 -23.9099 -21.4313 SMD 2642500 -25.9224 -1.13241 -21.548 0 -0 34.81 PRESSURE: 2642500 -11240.2 419.909 -168.557 419.909 -11795.9 328.232 -135.975 320.727 -12904.6 GPRESSURE: 2642500 673.656 308.044 -113.485 213.926 502.496 197.311 -192.059 272.351 -940.136 PRESSAVG: 2642500 713.465 78.2159 3.56094 78.2159 476.997 -22.0471 37.114 -30.4957 -1135.73 GPRESSAVG: 2642500 704.497 73.322 3.32146 63.59 481.357 -5.00897 35.6922 -36.3539 -1131.74 ENERGY: 2642500 6445.1496 12199.3395 5034.2791 241.9560 -113407.1547 1154.6514 4.7024 0.0000 35204.5061 -53122.5706 308.4400 -88327.0767 -52942.7057 309.7764 -11980.2098 78.6721 456481.6157 18.2454 18.0377 SMD 2642600 -26.1461 -1.08471 -21.2619 0 -0 14.8613 PRESSURE: 2642600 -12057.1 -58.3714 41.7461 -58.3714 -12305 -83.4423 73.7466 -100.069 -13572.4 GPRESSURE: 2642600 -11.0062 -11.862 -60.5843 -74.3227 150.533 -51.3841 127.022 -136.425 -1567.42 PRESSAVG: 2642600 591.295 -51.2144 17.5524 -51.2144 513.133 89.3279 52.8011 74.6762 -1183.93 GPRESSAVG: 2642600 589.517 -54.6772 15.8991 -43.8016 516.505 86.2033 55.7418 75.2061 -1187.26 ENERGY: 2642600 6425.6702 12242.5527 5041.6898 245.4201 -113328.5439 1266.7446 4.0078 0.0000 35024.9965 -53077.4622 306.8672 -88102.4587 -52893.8285 309.0077 -12644.8453 -475.9657 456411.6972 -26.5016 -27.0778 SMD 2642700 -26.1086 -0.842116 -21.2075 0 -0 11.0116 PRESSURE: 2642700 -11700.1 87.9092 308.643 87.9092 -11828.2 257.885 336.42 239.74 -13453.1 GPRESSURE: 2642700 646.633 133.083 192.923 232.87 677.626 10.558 325.808 102.752 -1145.02 PRESSAVG: 2642700 633.066 14.5994 59.7588 14.5994 597.275 48.0223 86.9176 33.9061 -1205.8 GPRESSAVG: 2642700 635.861 20.9426 65.1465 3.22094 596.935 48.8778 82.9018 28.3223 -1214.17 ENERGY: 2642700 6381.9095 12361.0118 5081.8819 254.4489 -113375.0993 1231.6430 3.6333 0.0000 35178.4882 -52882.0827 308.2120 -88060.5709 -52701.5002 309.4037 -12327.1357 59.7476 455857.0795 8.1793 6.2099 SMD 2642800 -26.1895 -0.686486 -21.1848 0 -0 9.36731 PRESSURE: 2642800 -11648.2 431.989 -191.069 431.989 -11788.4 -164.255 -161.701 -183.374 -12916.2 GPRESSURE: 2642800 626.296 251.041 -247.972 380.051 610.862 38.6463 -174.918 11.2402 -923.613 PRESSAVG: 2642800 645.09 49.7246 47.1861 49.7246 594.6 42.9631 76.829 25.1377 -1218.36 GPRESSAVG: 2642800 648.206 51.5639 42.6764 57.2395 588.543 38.9428 77.6058 31.4041 -1217.34 ENERGY: 2642800 6341.0512 12310.8163 4976.9021 258.3051 -113165.6839 1143.1498 3.4249 0.0000 35183.4524 -52948.5822 308.2555 -88132.0345 -52762.6550 309.3409 -12117.6090 104.5152 455444.0110 7.1108 6.4706 SMD 2642900 -26.1747 -0.510209 -21.1871 0 -0 9.45479 PRESSURE: 2642900 -11318.8 5.03655 -93.7222 5.03655 -11623.9 163.576 -80.6938 139.349 -13390 GPRESSURE: 2642900 896.038 102.899 -49.638 -90.7375 587.8 256.884 69.4527 229.228 -1220.14 PRESSAVG: 2642900 647.304 -4.44405 -17.3155 -4.44405 493.338 132.147 3.08406 108.953 -1221.04 GPRESSAVG: 2642900 637.167 -11.3144 -15.0358 -13.1722 499.934 136.421 12.1597 109.323 -1222.01 ENERGY: 2642900 6348.9539 12216.5557 5014.3280 255.1607 -113316.7136 1152.6336 3.2033 0.0000 35250.7736 -53075.1048 308.8454 -88325.8783 -52891.5684 309.1427 -12110.8969 87.9009 455181.4505 -26.7985 -28.3028 SMD 2643000 -25.847 -0.794221 -21.3473 0 -0 20.5194 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2643000 -11180.3 -17.2149 172.141 -17.2149 -12208.7 -78.084 188.694 -104.346 -13682.1 GPRESSURE: 2643000 821.084 222.608 249.49 22.7421 270.936 -69.9098 46.3562 15.7251 -1441.77 PRESSAVG: 2643000 765.793 -27.6458 36.1922 -27.6458 466.628 137.062 50.2836 113.806 -1149.05 GPRESSAVG: 2643000 769.414 -21.5032 27.5538 -12.506 466.064 131.341 50.4835 114.089 -1140.88 TIMING: 2643000 CPU: 61490.4, 0.0233377/step Wall: 61490.4, 0.0233377/step, 21.7624 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2643000 6458.6664 12224.2915 5024.2479 249.2932 -113494.2069 1132.1452 5.0980 0.0000 35320.7419 -53079.7229 309.4584 -88400.4647 -52900.1027 309.1576 -12357.0021 -116.5827 455764.2432 27.7909 31.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2643000 WRITING COORDINATES TO DCD FILE AT STEP 2643000 WRITING COORDINATES TO RESTART FILE AT STEP 2643000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2643000 FINISHED WRITING RESTART VELOCITIES SMD 2643100 -25.7725 -1.15121 -21.3867 0 -0 23.1832 PRESSURE: 2643100 -11493.1 21.7541 139.452 21.7541 -11140.2 137.946 167.248 119.125 -13296.4 GPRESSURE: 2643100 523.286 30.7349 168.608 46.2192 1152.82 179.61 194.991 148.907 -1099.99 PRESSAVG: 2643100 716.9 31.2367 118.516 31.2367 469.711 75.4865 140.024 51.6197 -1240.89 GPRESSAVG: 2643100 716.823 30.4387 131.796 32.2672 462.804 70.6126 133.058 50.1397 -1241.07 ENERGY: 2643100 6341.7977 12246.9772 5043.7996 238.7737 -113457.3685 1188.1004 2.8258 0.0000 35337.7957 -53057.2984 309.6078 -88395.0941 -52869.7456 309.2799 -11976.5777 192.0405 455899.2869 -18.0943 -20.4799 SMD 2643200 -26.192 -1.56026 -20.8174 0 0 -16.4397 PRESSURE: 2643200 -11036.1 251.758 134.921 251.758 -11675.1 -154.332 168.454 -162.199 -13365.3 GPRESSURE: 2643200 922.803 118.396 115.673 122.967 719.149 70.6228 214.956 -5.3836 -1197.67 PRESSAVG: 2643200 702.937 -30.6399 36.7966 -30.6399 577.354 12.7015 68.5425 -1.75427 -1264.94 GPRESSAVG: 2643200 702.726 -34.2992 32.5379 -37.8815 578.614 9.37368 74.3581 6.96117 -1273.04 ENERGY: 2643200 6385.1940 12271.1268 4983.3319 231.2273 -113328.0144 1146.5714 2.8307 0.0000 35319.6335 -52988.0987 309.4487 -88307.7322 -52805.4596 309.4804 -12025.4935 148.0933 456211.6557 5.1163 2.7659 SMD 2643300 -26.1728 -1.71161 -21.0337 0 0 -1.48057 PRESSURE: 2643300 -11447.2 23.5752 193.573 23.5752 -11925.3 52.1705 219.719 33.0633 -13053.4 GPRESSURE: 2643300 582.879 -216.108 255.974 74.2097 313.061 42.7596 314.969 120.097 -1082.73 PRESSAVG: 2643300 707.472 -18.1234 59.8081 -18.1234 474.252 56.7001 88.2093 43.2974 -1156.52 GPRESSAVG: 2643300 714.12 -25.3462 54.8005 -10.0476 479.798 64.0172 86.3079 33.1252 -1154.03 ENERGY: 2643300 6386.4752 12350.7750 5014.4376 246.0810 -113134.8706 1081.4344 2.1082 0.0000 35061.4087 -52992.1504 307.1863 -88053.5591 -52812.3347 309.1167 -12141.9754 -62.2629 455442.0091 8.4028 13.2962 SMD 2643400 -25.8282 -1.50972 -21.0559 0 0 -0.00528933 PRESSURE: 2643400 -11584.3 -200.442 8.65025 -200.442 -11391.7 140.424 34.6406 118.639 -12939.1 GPRESSURE: 2643400 693.378 -209.203 56.4544 -205.732 776.404 99.3499 95.0957 141.202 -1032.33 PRESSAVG: 2643400 716.549 -51.207 135.649 -51.207 420.118 186.147 164.852 167.648 -1167.56 GPRESSAVG: 2643400 717.406 -41.3074 142.118 -53.9862 417.28 187.3 152.755 168.295 -1167.91 ENERGY: 2643400 6298.6554 12167.4079 5014.4334 225.1178 -113253.8223 1060.1779 3.0331 0.0000 35525.5878 -52959.4090 311.2531 -88484.9968 -52764.6402 309.0884 -11971.7304 145.8178 455943.1319 -10.2977 -11.0761 SMD 2643500 -25.466 -1.25284 -21.2984 0 -0 16.7737 PRESSURE: 2643500 -11470.3 28.3204 352.608 28.3204 -11735.6 30.9613 366.747 6.24954 -13528.1 GPRESSURE: 2643500 950.644 -18.643 221.598 23.7096 634.742 0.886181 234.008 -22.8562 -1212.13 PRESSAVG: 2643500 702.63 4.49829 236.543 4.49829 436.751 -21.0994 260.619 -45.9381 -1113.04 GPRESSAVG: 2643500 709.471 -2.96415 230.49 8.73449 437.822 -22.3074 267.631 -44.7587 -1113.55 ENERGY: 2643500 6417.5271 12120.8901 5017.0087 241.3183 -113521.7466 1387.4314 4.2699 0.0000 35378.5406 -52954.7604 309.9648 -88333.3010 -52772.0772 308.3059 -12244.6707 124.4180 455480.0197 8.7811 11.2477 SMD 2643600 -25.3905 -1.62149 -21.8034 0 -0 51.7901 PRESSURE: 2643600 -11798.9 330.922 177.068 330.922 -11886.9 260.746 187.805 236.091 -13974.3 GPRESSURE: 2643600 586.491 345.101 327.186 169.638 232.558 216.2 145.69 225.77 -1536.15 PRESSAVG: 2643600 691.104 27.2205 110.116 27.2205 499.474 77.8748 123.08 49.5619 -1181.78 GPRESSAVG: 2643600 679.532 36.3873 105.131 15.9227 495.648 72.8975 129.654 46.5683 -1178.64 ENERGY: 2643600 6437.3895 12128.7853 5039.2813 239.3649 -113208.1639 933.8227 3.8699 0.0000 35281.2681 -53144.3821 309.1125 -88425.6502 -52959.6713 309.4358 -12553.3700 -239.0333 455844.9830 2.9312 -1.1537 SMD 2643700 -25.3644 -1.83859 -21.568 0 -0 35.3679 PRESSURE: 2643700 -11410.5 -465.838 186.581 -465.838 -11219.1 162.748 199.213 136.735 -13174.2 GPRESSURE: 2643700 901.174 -82.5518 143.948 -3.85843 767.553 -12.1983 72.9619 153.687 -1121.14 PRESSAVG: 2643700 634.207 -69.7182 117.02 -69.7182 442.01 64.4843 129.8 39.3753 -1108.89 GPRESSAVG: 2643700 640.258 -62.355 125.487 -66.354 440.233 68.2187 127.856 38.0621 -1118.1 ENERGY: 2643700 6383.5667 12251.4717 5018.9612 241.9211 -113646.7682 1349.8126 2.8599 0.0000 35206.3798 -53191.7953 308.4564 -88398.1751 -53006.9944 309.0541 -11934.6107 182.5303 454316.7955 -10.8920 -12.5354 SMD 2643800 -25.7408 -1.79888 -21.1779 0 -0 8.19398 PRESSURE: 2643800 -11567.7 -73.3597 510.306 -73.3597 -11653.3 -75.9388 550.976 -99.3903 -13404.5 GPRESSURE: 2643800 647.152 108.301 374.84 168.43 575.72 -130.138 393.239 145.742 -1111.01 PRESSAVG: 2643800 755.839 -82.109 164.283 -82.109 482.701 11.2614 187.313 -14.2394 -1243.32 GPRESSAVG: 2643800 754.058 -96.4145 161.028 -83.0824 498.218 18.3714 182.173 -8.87576 -1249.33 ENERGY: 2643800 6403.4770 12239.3952 5061.8472 236.8233 -113547.9793 1224.2434 3.2148 0.0000 35267.8223 -53111.1561 308.9947 -88378.9784 -52923.1623 309.0510 -12208.5085 37.2891 455547.3808 -1.5925 0.9830 SMD 2643900 -26.0722 -1.95393 -20.7233 0 0 -23.466 PRESSURE: 2643900 -11558.5 0.186903 103.585 0.186904 -11541.8 98.82 143.563 73.5957 -13212.4 GPRESSURE: 2643900 729.462 16.3518 150.814 40.2853 725.495 -130.167 196.023 152.896 -1047.59 PRESSAVG: 2643900 626.696 18.7936 142.278 18.7936 637.427 91.2882 184.76 65.111 -1240.26 GPRESSAVG: 2643900 621.698 18.6411 142.904 28.725 632.604 82.9205 189.097 66.0024 -1229.53 ENERGY: 2643900 6410.9519 12290.2302 5022.6941 250.4447 -113758.6669 1494.9851 3.2436 0.0000 35185.4878 -53100.6294 308.2734 -88286.1172 -52920.6564 309.7920 -12104.2251 135.7907 454851.3521 7.9552 8.2557 SMD 2644000 -26.5124 -2.14297 -20.3294 0 0 -50.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2644000 -11717.3 170.371 99.533 170.371 -11329.6 -55.5793 129.532 -80.8516 -13039.2 GPRESSURE: 2644000 504.766 62.2004 83.3365 28.4407 797.053 99.3279 200.685 -47.6016 -1099.84 PRESSAVG: 2644000 688.797 32.3692 63.4237 32.3692 550.318 -39.0821 97.0719 -63.8348 -1206.46 GPRESSAVG: 2644000 689.777 35.8875 61.9606 22.3565 550.945 -35.0342 104.218 -61.9951 -1205.16 TIMING: 2644000 CPU: 61513.6, 0.0232347/step Wall: 61513.6, 0.0232347/step, 21.6599 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2644000 6422.0947 12248.3307 5000.1324 254.3093 -113408.0432 1121.2338 2.3043 0.0000 35266.4746 -53093.1635 308.9829 -88359.6381 -52912.1448 310.0910 -12028.7079 67.3260 455419.8214 10.8850 11.8548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2644000 WRITING COORDINATES TO DCD FILE AT STEP 2644000 WRITING COORDINATES TO RESTART FILE AT STEP 2644000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2644000 FINISHED WRITING RESTART VELOCITIES SMD 2644100 -27.1612 -1.99978 -20.5709 0 0 -34.1878 PRESSURE: 2644100 -11851.2 361.453 -54.8174 361.453 -11678.3 60.1154 -30.9868 37.6723 -13080.5 GPRESSURE: 2644100 504.988 200.035 -56.2975 369.248 611.026 -36.1472 -100.397 96.7418 -1063.78 PRESSAVG: 2644100 713.92 -7.40898 123.187 -7.40898 590.43 12.0731 147.933 -11.7448 -1259.83 GPRESSAVG: 2644100 712.543 -10.7271 132.94 -11.217 586.489 12.1111 132.057 -15.811 -1264.26 ENERGY: 2644100 6397.7840 12131.1745 5054.4906 240.9299 -113572.1485 1324.9092 2.8055 0.0000 35256.1556 -53163.8993 308.8925 -88420.0549 -52975.3890 309.9446 -12203.3320 17.4113 454876.2749 14.8393 11.5894 SMD 2644200 -27.3273 -1.95697 -20.7224 0 0 -23.7325 PRESSURE: 2644200 -11687.9 184.436 421.818 184.436 -12136.2 36.3862 456.544 10.4303 -13533.8 GPRESSURE: 2644200 358.347 20.2067 208.256 -46.4483 125.801 -42.6516 299.223 172.397 -1616.17 PRESSAVG: 2644200 615.038 79.2366 145.299 79.2366 516.977 -55.5045 173.328 -78.5916 -1275.56 GPRESSAVG: 2644200 620.916 83.0686 134.969 85.3762 517.508 -61.9998 184.303 -75.987 -1278.88 ENERGY: 2644200 6339.3195 12423.0652 5035.0203 253.8675 -113409.7797 1083.3666 4.2592 0.0000 35141.6814 -53129.1999 307.8896 -88270.8813 -52941.6859 308.5694 -12452.5933 -377.3409 456605.4097 -47.8484 -46.8195 LDB: ============= START OF LOAD BALANCING ============== 61562.6 LDB: ============== END OF LOAD BALANCING =============== 61562.6 SMD 2644300 -27.4349 -2.06093 -20.8999 0 0 -11.4703 PRESSURE: 2644300 -11557.2 161.709 -6.00939 161.709 -11571.8 -306.882 31.5476 -341.491 -13714.9 GPRESSURE: 2644300 508.452 328.818 -190.091 54.3676 528.513 -103.339 -116.641 -75.3787 -1542.3 PRESSAVG: 2644300 725.885 166.417 147.544 166.417 555.93 -34.599 176.86 -61.4753 -1271.55 GPRESSAVG: 2644300 717.611 173.752 148.729 169.801 555.985 -29.7896 175.373 -67.6187 -1262.33 ENERGY: 2644300 6309.9669 12231.4273 5015.4266 243.1761 -113372.0859 1123.4494 2.9165 0.0000 35329.3299 -53116.3931 309.5336 -88445.7230 -52930.1397 309.3084 -12281.3044 -168.4459 455925.9566 3.4210 3.7541 LDB: ============= START OF LOAD BALANCING ============== 61564.9 LDB: TIME 61564.9 LOAD: AVG 1.54839 MAX 1.59728 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26515 LDB: TIME 61564.9 LOAD: AVG 1.54839 MAX 1.59728 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26515 LDB: ============== END OF LOAD BALANCING =============== 61564.9 SMD 2644400 -26.8747 -1.71563 -21.0784 0 -0 0.863189 PRESSURE: 2644400 -11833.8 414.334 429.047 414.334 -11822.1 154.021 449.037 127.06 -12936.9 GPRESSURE: 2644400 675.644 123.535 205.911 225.089 628.549 129.563 108.838 64.4981 -764.044 PRESSAVG: 2644400 554.683 128.691 45.159 128.691 588.017 97.812 73.1294 66.4882 -1117.81 GPRESSAVG: 2644400 556.638 118.453 63.9531 123.758 588.154 102.258 71.5693 64.6149 -1122.35 ENERGY: 2644400 6337.1980 12164.6853 5054.1351 243.4747 -113404.4603 1240.7841 4.5005 0.0000 35167.3877 -53192.2947 308.1148 -88359.6824 -53006.7545 309.0983 -12197.6025 180.0496 454680.1475 8.2968 7.4819 SMD 2644500 -26.8745 -1.36961 -21.3413 0 -0 19.0549 PRESSURE: 2644500 -11727.7 -76.3554 220.371 -76.3554 -11608.1 396.986 244.745 379.013 -12715.6 GPRESSURE: 2644500 422.196 127.854 -40.5681 134.112 691.579 83.1579 105.464 137.317 -672.118 PRESSAVG: 2644500 517.456 129.157 94.0495 129.157 642.06 26.3691 115.977 8.22098 -1139.2 GPRESSAVG: 2644500 521.088 128.629 75.9326 128.024 642.822 25.0676 122.273 3.73131 -1141.33 ENERGY: 2644500 6377.2797 12293.7910 5028.9046 227.2464 -113407.9970 1219.4223 4.4000 0.0000 35073.8374 -53183.1157 307.2951 -88256.9531 -52999.9750 308.7645 -12017.1364 147.2191 454747.6057 6.7716 7.5257 SMD 2644600 -26.9337 -1.30955 -21.2865 0 -0 15.1792 PRESSURE: 2644600 -11454.2 101.828 103.862 101.828 -11316.6 178.111 133.937 164.365 -12469.4 GPRESSURE: 2644600 877.778 90.0084 42.66 51.395 1156.01 -49.8904 10.7291 15.4024 -462.376 PRESSAVG: 2644600 507.564 92.287 224.362 92.287 600.733 97.3898 248.548 82.6723 -1124.21 GPRESSAVG: 2644600 507.589 97.8939 229.976 92.0925 602.593 89.4367 237.803 86.8372 -1125.58 ENERGY: 2644600 6317.7009 12225.2547 5067.4384 256.3229 -113600.9772 1391.0513 3.7080 0.0000 35189.2896 -53150.2113 308.3067 -88339.5009 -52973.5334 308.8102 -11746.7338 523.8023 454344.5639 -5.3034 -5.1322 SMD 2644700 -26.7463 -1.17323 -21.1447 0 -0 5.25738 PRESSURE: 2644700 -11876.4 269.671 134.962 269.671 -11939.8 -186.218 164.002 -207.653 -13141.6 GPRESSURE: 2644700 694.449 23.144 194.658 173.284 465.748 50.0375 150.376 -93.509 -1076.08 PRESSAVG: 2644700 642.744 148.117 156.044 148.117 545.425 -9.25416 185.937 -28.8361 -1135.1 GPRESSAVG: 2644700 642.952 142.398 154.689 147.598 548.78 -3.0061 180.726 -32.1559 -1133.23 ENERGY: 2644700 6304.9834 12378.3814 5041.8524 251.8151 -113466.1002 1156.0437 4.1519 0.0000 35168.3966 -53160.4756 308.1236 -88328.8722 -52970.0020 308.9575 -12319.2549 28.0373 455211.8060 17.6902 19.5012 SMD 2644800 -26.8328 -1.28232 -21.2237 0 -0 10.6762 PRESSURE: 2644800 -11841.6 240.281 156.55 240.281 -11966.5 -157.239 176.744 -175.538 -13556.4 GPRESSURE: 2644800 250.754 176.38 36.9911 135.584 270.368 -123.991 97.9599 -103.753 -1343.92 PRESSAVG: 2644800 516.176 97.3881 86.137 97.3881 595.54 38.1459 111.658 21.4911 -1062.85 GPRESSAVG: 2644800 522.222 101.917 88.6535 99.1402 584.743 47.5815 114.868 33.1208 -1051.09 ENERGY: 2644800 6359.9845 12231.2877 4992.4892 256.1326 -113469.6026 1183.6370 2.9146 0.0000 35208.6610 -53234.4958 308.4764 -88443.1568 -53045.0243 309.2471 -12454.8158 -274.2656 454967.9707 16.2900 18.6237 SMD 2644900 -26.5651 -1.02603 -21.893 0 -0 57.1119 PRESSURE: 2644900 -11392.8 263.132 288.48 263.132 -11694.1 -65.0772 319.159 -82.7267 -13274.3 GPRESSURE: 2644900 729.029 266.902 83.9829 318.768 598.138 89.6262 315.999 9.4694 -1109.33 PRESSAVG: 2644900 604.836 28.8282 152.727 28.8282 521.168 -11.6331 178.614 -30.6224 -1110.37 GPRESSAVG: 2644900 595.725 24.3527 152.239 25.0553 528.927 -15.0868 190.18 -28.2694 -1113.1 ENERGY: 2644900 6354.8134 12234.1239 5074.9692 252.3949 -113368.0099 1061.1192 3.7318 0.0000 35197.1317 -53189.7259 308.3754 -88386.8575 -52997.6882 309.1124 -12120.4103 72.6137 455307.7564 5.2124 3.8498 SMD 2645000 -26.653 -1.07399 -21.9795 0 -0 63.0556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2645000 -12206.9 70.3789 446.462 70.3789 -11912.1 59.9874 469.507 38.7463 -13386.2 GPRESSURE: 2645000 407.911 114.243 279.658 134.723 580.762 95.4925 325.737 38.9047 -1071.51 PRESSAVG: 2645000 551.195 37.1287 132.581 37.1287 532.981 -20.3776 166.319 -46.6398 -1147.5 GPRESSAVG: 2645000 555.928 45.4036 127.436 42.4144 531.821 -25.611 159.432 -55.1484 -1149.94 TIMING: 2645000 CPU: 61536.8, 0.0231546/step Wall: 61536.8, 0.0231546/step, 21.5788 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2645000 6368.1649 12108.2860 5055.4454 258.4128 -113604.0235 1342.9523 3.0129 0.0000 35204.9189 -53262.8303 308.4436 -88467.7492 -53078.6779 309.0235 -12501.7350 -27.6114 454197.0649 -21.1065 -20.7317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2645000 WRITING COORDINATES TO DCD FILE AT STEP 2645000 WRITING COORDINATES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART VELOCITIES SMD 2645100 -26.8197 -0.994826 -21.6056 0 -0 37.0044 PRESSURE: 2645100 -11886.3 322.24 123.542 322.24 -11831.3 47.3688 176.944 7.52313 -13505.2 GPRESSURE: 2645100 772.946 335.659 98.7518 182.788 365.417 163.726 66.1644 51.9671 -1213.9 PRESSAVG: 2645100 625.94 25.308 157.167 25.308 599.185 -2.95448 193.764 -29.2247 -1222.29 GPRESSAVG: 2645100 624.048 23.9177 150.238 21.4424 597.58 -5.31204 192.008 -16.6956 -1222.88 ENERGY: 2645100 6412.5278 12221.8813 5050.3361 238.5847 -113652.8324 1305.2766 4.3025 0.0000 35159.5893 -53260.3340 308.0465 -88419.9234 -53080.6933 308.9000 -12407.5976 -25.1775 454468.0484 0.9455 -0.4178 SMD 2645200 -26.9817 -1.81828 -21.402 0 -0 22.7903 PRESSURE: 2645200 -11455.2 310.457 431.957 310.457 -11891.6 -373.693 454.737 -398.612 -13083.9 GPRESSURE: 2645200 1057.76 -37.7219 200.943 37.5909 662.956 -205.104 215.523 -45.6995 -1030.59 PRESSAVG: 2645200 790.878 3.269 156.777 3.269 422.735 5.77832 192.938 -18.1802 -1197.51 GPRESSAVG: 2645200 790.925 3.8189 161.933 -7.17058 423.042 3.55612 202.826 -17.789 -1201.47 ENERGY: 2645200 6377.8252 12185.5233 5026.0905 246.3502 -113721.8795 1416.0284 3.9478 0.0000 35344.5942 -53121.5199 309.6674 -88466.1142 -52940.4145 309.2003 -12143.5549 230.0425 454209.3411 5.3661 4.1650 SMD 2645300 -27.6232 -2.504 -20.787 0 0 -20.0088 PRESSURE: 2645300 -11553.2 498.452 517.017 498.452 -12389.1 -164.208 530.75 -196.407 -12744.8 GPRESSURE: 2645300 393.298 126.099 230.089 174.671 273.508 -88.3023 278.827 95.2336 -808.425 PRESSAVG: 2645300 802.14 74.5437 163.823 74.5437 419.594 14.2782 179.542 -15.893 -1200.99 GPRESSAVG: 2645300 794.415 62.8543 164.102 76.4121 423.516 19.8353 167.985 -26.9328 -1195.3 ENERGY: 2645300 6455.2087 12266.1401 5019.4317 232.5234 -113601.8336 1285.5654 3.7691 0.0000 35184.4832 -53154.7121 308.2646 -88339.1953 -52974.0242 310.0823 -12229.0423 -47.2064 454192.9985 6.9138 7.5451 SMD 2645400 -27.4707 -2.57413 -21.1944 0 -0 8.22949 PRESSURE: 2645400 -11332.9 342.901 227.156 342.901 -12000.2 -153.638 238.902 -177.616 -13388.9 GPRESSURE: 2645400 707.932 193.933 27.7407 154.609 460.43 -184.255 222.931 49.8944 -1363.7 PRESSAVG: 2645400 656.486 123.602 154.906 123.602 473.89 -44.3253 165.57 -69.5772 -1088.56 GPRESSAVG: 2645400 667.156 124.23 152.314 135.841 466.353 -52.8407 164.768 -62.8514 -1088.82 ENERGY: 2645400 6380.8313 12163.0053 5067.5182 260.4309 -113292.0518 1105.0894 3.1133 0.0000 35155.0314 -53157.0320 308.0065 -88312.0634 -52976.2613 309.3703 -12240.6661 -65.1142 455272.7454 13.9372 14.8950 SMD 2645500 -27.5172 -2.05035 -21.2812 0 -0 14.1889 PRESSURE: 2645500 -11713.1 524.259 -139.199 524.259 -12336.6 170.188 -102.548 136.431 -13292 GPRESSURE: 2645500 529.467 148.512 -66.748 351.197 215.293 -44.7872 -178.419 -24.8576 -1186.63 PRESSAVG: 2645500 650.266 128.792 -35.9334 128.792 527.047 -84.5553 -18.0529 -113.066 -1223.54 GPRESSAVG: 2645500 649.463 136.372 -24.6624 132.339 523.592 -84.2639 -4.55174 -125.385 -1227.26 ENERGY: 2645500 6446.1885 12089.5740 5033.8177 231.4784 -113406.6176 1183.5780 3.0833 0.0000 35199.6918 -53219.2060 308.3978 -88418.8977 -53029.8358 308.7898 -12447.2246 -147.2898 455017.3384 -15.4089 -18.0683 SMD 2645600 -26.7681 -2.11972 -21.3987 0 -0 22.2816 PRESSURE: 2645600 -11531.1 -207.759 -244.524 -207.759 -11725.6 -123.284 -226.232 -161.033 -13525.5 GPRESSURE: 2645600 652.813 -196.259 -135.841 -201.796 733.231 -283.432 -237.197 -208.378 -1269.29 PRESSAVG: 2645600 733.98 134.758 73.3495 134.758 451.818 12.8502 91.2252 -19.8735 -1134.78 GPRESSAVG: 2645600 729.072 133.339 73.5022 133.383 453.094 11.0295 72.994 -15.7794 -1130.76 ENERGY: 2645600 6365.5403 12148.8499 4986.2032 249.6021 -113555.0463 1465.5350 5.6806 0.0000 35227.8482 -53105.7870 308.6445 -88333.6352 -52919.8290 308.5578 -12260.7215 38.9164 455525.2217 17.0069 17.1345 SMD 2645700 -26.2247 -2.45148 -20.9952 0 0 -5.82458 PRESSURE: 2645700 -11777.2 -144.495 104.032 -144.495 -11865.3 -63.2479 122.983 -104.749 -13442.8 GPRESSURE: 2645700 583.675 120.02 12.4837 -61.9093 370.667 -145.339 87.6081 -157.68 -1319.6 PRESSAVG: 2645700 692.452 75.3067 -4.02164 75.3067 485.686 6.1988 13.9574 -32.3606 -1223.97 GPRESSAVG: 2645700 698.352 80.8824 -12.3902 65.3988 488.393 17.8614 20.2542 -24.2314 -1222.7 ENERGY: 2645700 6460.0785 12019.8249 5014.6476 234.9495 -113416.8935 1108.9534 5.3436 0.0000 35474.5757 -53098.5202 310.8062 -88573.0960 -52916.8731 309.5719 -12361.7489 -121.7521 455681.7459 -15.2781 -11.9834 SMD 2645800 -25.7814 -2.49838 -21.1078 0 -0 1.92807 PRESSURE: 2645800 -10858.1 140.466 251.167 140.466 -11471.6 213.31 274.022 182.763 -13443.1 GPRESSURE: 2645800 1174.14 86.4523 95.2915 102.554 915.329 239.319 197.2 169.446 -1368.75 PRESSAVG: 2645800 773.427 60.6189 5.58791 60.6189 473.042 96.5934 25.3518 57.633 -1256.84 GPRESSAVG: 2645800 764.438 63.9132 0.282751 69.2415 478.022 86.9237 33.0875 47.7279 -1261.61 ENERGY: 2645800 6379.3180 12256.1242 5018.6584 245.6575 -113424.8534 1175.3166 5.6256 0.0000 35206.6328 -53137.5203 308.4586 -88344.1531 -52956.8796 309.1880 -11924.2527 240.2374 454484.0736 -3.4553 -6.3823 SMD 2645900 -25.9499 -2.28082 -21.3399 0 -0 17.9897 PRESSURE: 2645900 -11346.8 175.5 259.38 175.5 -12204.4 238.167 285.415 207.455 -13960.8 GPRESSURE: 2645900 607.617 54.0327 72.0449 142.744 29.2861 244.395 167.725 260.228 -1854.56 PRESSAVG: 2645900 791.61 63.7677 101.151 63.7677 488.051 -51.5941 123.791 -82.3793 -1296.78 GPRESSAVG: 2645900 804.963 57.5351 114.64 65.8309 477.099 -50.8825 113.918 -79.1901 -1296.3 ENERGY: 2645900 6481.1658 12342.3823 5015.9161 253.6216 -113079.2786 906.6601 4.7387 0.0000 34967.8310 -53106.9631 306.3664 -88074.7941 -52927.2638 309.3981 -12503.9847 -405.8857 455481.4191 -5.7071 -4.7446 SMD 2646000 -26.8305 -2.39753 -20.9755 0 0 -7.3991 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2646000 -11032.6 32.7222 373.343 32.7222 -11498.4 88.8288 394.711 59.9293 -13540.8 GPRESSURE: 2646000 836.368 2.28666 225.049 153.955 380.192 46.1798 321.31 120.628 -1422.44 PRESSAVG: 2646000 745.695 45.8689 79.5659 45.8689 405.278 39.3394 101.835 9.12932 -1210.32 GPRESSAVG: 2646000 743.138 49.2873 70.6993 36.1349 412.855 37.2474 104.841 9.30817 -1214.23 TIMING: 2646000 CPU: 61560, 0.0232843/step Wall: 61560, 0.0232843/step, 21.6932 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2646000 6408.9947 12215.3095 4986.6947 272.5610 -113659.7459 1387.0026 4.1131 0.0000 35392.0632 -52993.0071 310.0832 -88385.0703 -52811.4571 309.3791 -12023.9535 -68.6263 454673.8428 -19.7827 -19.4117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2646000 WRITING COORDINATES TO DCD FILE AT STEP 2646000 WRITING COORDINATES TO RESTART FILE AT STEP 2646000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2646000 FINISHED WRITING RESTART VELOCITIES SMD 2646100 -27.0568 -2.14756 -20.7535 0 0 -22.8964 PRESSURE: 2646100 -11328.6 47.409 -199.315 47.409 -11061 295.972 -185.619 264.633 -13107.6 GPRESSURE: 2646100 844.875 200.061 -16.9319 275.42 804.237 362.268 93.9302 229.346 -1081.24 PRESSAVG: 2646100 755.004 59.1292 102.152 59.1292 512.503 139.561 120.834 109.215 -1129.19 GPRESSAVG: 2646100 745.482 53.2253 104.73 68.8048 516.849 149.061 126.505 105.096 -1122.19 ENERGY: 2646100 6370.2426 12182.4388 4969.2229 233.5035 -113126.8239 1141.5953 4.8369 0.0000 35180.8451 -53044.1387 308.2327 -88224.9839 -52857.0781 309.5005 -11832.3829 189.2901 455525.0539 46.1048 46.7146 SMD 2646200 -27.2324 -2.56168 -20.9187 0 0 -11.4845 PRESSURE: 2646200 -11445.3 -396.5 -500.36 -396.5 -11775 438.72 -487.467 414.125 -13261 GPRESSURE: 2646200 721.7 -179.263 -148.79 -139.704 389.559 420.555 -89.4476 202.329 -946.023 PRESSAVG: 2646200 712.107 2.66367 98.3335 2.66367 376.115 204.847 107.368 179.26 -1149.69 GPRESSAVG: 2646200 722.287 7.75075 111.389 4.48191 376.932 193.135 101.793 178.488 -1151.46 ENERGY: 2646200 6403.7547 12107.6732 5028.6800 232.1465 -113499.1397 1209.5910 3.7764 0.0000 35402.3966 -53111.1212 310.1738 -88513.5179 -52927.2994 309.0397 -12160.4418 55.0787 454606.0586 -20.4907 -17.4136 SMD 2646300 -26.8045 -2.21703 -21.1575 0 -0 5.0347 PRESSURE: 2646300 -11552 -69.9749 -107.043 -69.9749 -11932.4 514.106 -100.225 485.001 -13340.2 GPRESSURE: 2646300 439.086 90.723 38.9567 -39.0973 460.437 319.053 130.295 264.463 -1259.25 PRESSAVG: 2646300 794.35 15.343 -25.6132 15.343 465.915 171.222 -15.132 143.893 -1221.67 GPRESSAVG: 2646300 790.847 15.8129 -43.7928 9.75011 467.768 170.816 -6.20377 142.944 -1223.22 ENERGY: 2646300 6449.6478 12220.1142 4995.8884 251.1909 -113327.5775 1042.0292 4.2288 0.0000 35276.6626 -53087.8157 309.0722 -88364.4783 -52899.7787 310.0638 -12274.8801 -119.9078 454439.2266 12.8653 11.7998 SMD 2646400 -26.3053 -1.73379 -21.5416 0 -0 31.654 PRESSURE: 2646400 -11799.5 -248.95 -121.617 -248.95 -11935.3 441.42 -101.628 409.799 -13173 GPRESSURE: 2646400 418.05 -139.377 -64.7724 -134.109 373.587 425.19 68.2066 259.177 -1186.24 PRESSAVG: 2646400 760.354 32.9268 15.0344 32.9268 392.851 232.616 32.2151 203.376 -1142.4 GPRESSAVG: 2646400 760.722 26.1449 11.6043 31.9438 393.608 235.388 33.8938 214.561 -1151.35 ENERGY: 2646400 6513.0944 12087.2984 5043.4002 253.5497 -113308.1203 1219.0422 4.6000 0.0000 35167.7040 -53019.4314 308.1176 -88187.1354 -52832.6324 309.7885 -12302.5956 -131.5335 455162.6926 3.6013 0.9945 SMD 2646500 -26.5657 -1.99482 -21.4791 0 -0 27.2455 PRESSURE: 2646500 -11514 -318.65 156.363 -318.65 -11384 378.051 182.77 354.016 -13101.9 GPRESSURE: 2646500 904.958 -199.143 65.9724 -257.902 1044.96 375.559 219.123 266.242 -878.923 PRESSAVG: 2646500 738.346 -14.8642 -29.6625 -14.8642 442.949 133.105 -10.0652 106.594 -1239.96 GPRESSAVG: 2646500 743.629 -9.51281 -26.2934 -13.3529 440.377 139.234 -12.4009 103.61 -1226.9 ENERGY: 2646500 6398.4868 12197.4820 4993.3781 238.4164 -113237.8643 1172.1670 4.4293 0.0000 35138.9763 -53094.5284 307.8659 -88233.5047 -52909.6087 309.2659 -11999.9536 356.9996 454185.2753 -19.5561 -14.2992 SMD 2646600 -26.9137 -2.17608 -20.9678 0 0 -8.3516 PRESSURE: 2646600 -11695.7 -82.1531 -64.1873 -82.1531 -12681.1 105.984 -34.1967 89.9574 -13304.3 GPRESSURE: 2646600 525.298 -122.457 -109.734 -38.5556 -62.7676 114.46 132.859 135.441 -1218.69 PRESSAVG: 2646600 697.084 0.629457 16.0335 0.629457 408.992 133.872 43.9489 111.47 -1062.26 GPRESSAVG: 2646600 694.727 -10.4079 26.0648 -1.22491 401.134 133.381 36.7977 100.279 -1069.2 ENERGY: 2646600 6361.8246 12208.9026 5003.8722 261.2306 -112995.8880 904.3131 2.7524 0.0000 35135.4496 -53117.5429 307.8350 -88252.9925 -52929.5216 308.7724 -12560.3571 -252.0543 454994.1664 14.6038 8.8861 SMD 2646700 -26.6551 -1.97585 -20.8909 0 0 -13.7662 PRESSURE: 2646700 -11963.2 573.712 -388.882 573.712 -12866.8 190.358 -378.663 178.755 -13532.8 GPRESSURE: 2646700 226.74 298.559 -185.181 302.498 -156.441 122.555 -133.574 47.6421 -1573.59 PRESSAVG: 2646700 604.555 30.5488 -51.6181 30.5488 410.994 80.9364 -32.0148 67.4922 -1077.67 GPRESSAVG: 2646700 602.374 53.3164 -62.0628 31.346 414.544 81.7214 -30.4597 75.2589 -1082.84 ENERGY: 2646700 6464.7227 12245.5685 5013.2063 252.8723 -113585.0582 1209.0786 1.2228 0.0000 35227.8845 -53170.5025 308.6448 -88398.3870 -52984.4076 309.3134 -12787.5966 -501.0972 454192.6465 -20.7056 -21.9752 SMD 2646800 -26.1372 -1.97249 -21.2849 0 -0 13.5421 PRESSURE: 2646800 -11307.9 291.935 -267.291 291.935 -11671.8 325.419 -258.014 316.579 -12364.2 GPRESSURE: 2646800 1017.46 27.4313 -73.5686 139.966 620.591 250.671 -159.533 32.983 -686.284 PRESSAVG: 2646800 707.945 87.3965 17.3542 87.3965 404.509 203.129 28.5291 191.831 -1096.95 GPRESSAVG: 2646800 705.03 74.76 29.5178 94.3446 406.196 202.434 27.4974 178.246 -1097.74 ENERGY: 2646800 6331.5628 12124.4442 5038.1417 269.6784 -113449.9720 1158.3555 1.2445 0.0000 35317.0537 -53209.4911 309.4261 -88526.5448 -53017.3647 309.3392 -11781.3151 317.2558 455201.5554 5.1673 4.4969 SMD 2646900 -26.5226 -2.45023 -20.9418 0 0 -10.3683 PRESSURE: 2646900 -11542.1 -301.77 -349.162 -301.77 -11981.9 65.3256 -335.948 67.6181 -13271.4 GPRESSURE: 2646900 592.776 -115.077 -85.848 -237.657 81.9026 -193.014 -196.352 -73.0191 -1206.38 PRESSAVG: 2646900 611.223 81.5638 -48.7213 81.5638 452.743 81.8566 -38.6806 77.2915 -1116.96 GPRESSAVG: 2646900 611.784 79.1301 -58.6162 77.1658 447.836 88.8122 -34.6739 85.0398 -1109.95 ENERGY: 2646900 6327.4772 12085.3158 4973.2050 249.0235 -113255.7181 1040.2284 1.6512 0.0000 35373.1263 -53205.6908 309.9173 -88578.8171 -53017.9389 309.5340 -12265.1116 -177.2340 454596.4270 -17.6657 -16.7779 SMD 2647000 -26.7736 -2.75303 -21.1088 0 -0 1.16435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2647000 -10792 -16.8185 -48.5463 -16.8185 -11152.6 314.462 -30.6747 305.122 -12941.8 GPRESSURE: 2647000 1288.53 197.288 51.4938 -1.55356 875.761 96.919 118.605 146.075 -754.697 PRESSAVG: 2647000 660.127 62.5087 -43.0097 62.5087 542.198 163.54 -28.0134 159.632 -1158.07 GPRESSAVG: 2647000 662.336 71.8806 -42.2117 61.8434 547.832 155.061 -30.9897 165.92 -1157.23 TIMING: 2647000 CPU: 61583.3, 0.0232957/step Wall: 61583.3, 0.0232957/step, 21.6973 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2647000 6305.9249 12205.9354 4951.9014 224.6467 -113190.9009 1075.1862 2.9856 0.0000 35232.4381 -53191.8827 308.6847 -88424.3208 -53005.2043 308.8005 -11628.7810 469.8649 455011.9195 14.7526 17.6455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2647000 WRITING COORDINATES TO DCD FILE AT STEP 2647000 WRITING COORDINATES TO RESTART FILE AT STEP 2647000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2647000 FINISHED WRITING RESTART VELOCITIES SMD 2647100 -26.1973 -2.71103 -20.9865 0 0 -7.4015 PRESSURE: 2647100 -11370.8 -85.7656 -20.349 -85.7656 -11725 -87.4653 -7.20324 -99.5054 -13442.4 GPRESSURE: 2647100 720.84 179.036 -3.26384 80.6936 477.981 -160.07 142.677 -97.8453 -1160.33 PRESSAVG: 2647100 678.713 67.8435 12.777 67.8435 532.577 143.897 28.0715 134.024 -1176.9 GPRESSAVG: 2647100 682.606 66.6968 8.59597 72.7298 534.433 139.685 31.9168 132.774 -1170.08 ENERGY: 2647100 6352.9313 12255.8545 4986.6653 253.9870 -113196.4043 1093.9476 3.6642 0.0000 35014.2718 -53235.0826 306.7733 -88249.3544 -53057.3028 308.5344 -12179.4392 12.8299 454910.4130 11.4625 15.6515 SMD 2647200 -25.8678 -2.89785 -20.8744 0 0 -15.2604 PRESSURE: 2647200 -12034.7 14.8502 -495.496 14.8502 -12008.5 -166.053 -482.078 -181.355 -14178.7 GPRESSURE: 2647200 165.74 132.764 -437.745 60.686 336.124 -126.529 -459.633 -362.43 -1703.1 PRESSAVG: 2647200 594.038 48.5596 -6.17864 48.5596 568.906 120.401 11.1012 103.724 -1117.19 GPRESSAVG: 2647200 596.325 34.8819 -13.9621 47.9753 564.993 130.753 5.22775 109.026 -1123.07 ENERGY: 2647200 6383.8022 12269.2894 4978.2169 254.6717 -113093.4246 854.4379 2.4934 0.0000 35161.7702 -53188.7430 308.0656 -88350.5132 -52999.1809 308.7410 -12740.6521 -400.4134 456458.0395 15.2517 12.7485 SMD 2647300 -26.1796 -2.39508 -21.546 0 -0 31.3334 PRESSURE: 2647300 -11458.4 59.6441 -13.6247 59.6441 -11525.4 -309.37 -1.94102 -330.349 -13418.8 GPRESSURE: 2647300 974.051 159.839 -55.1693 12.5271 871.941 -300.328 45.8451 -304.556 -772.67 PRESSAVG: 2647300 716.416 82.022 104.753 82.022 546.85 -58.1 113.102 -75.7474 -1190.67 GPRESSAVG: 2647300 705.676 92.1614 118.265 69.7009 538.595 -61.339 116.89 -83.0674 -1183.39 ENERGY: 2647300 6272.0199 12167.1376 4977.1015 255.1714 -113514.1947 1266.5232 2.4270 0.0000 35301.4759 -53272.3382 309.2896 -88573.8141 -53082.7342 307.9602 -12134.1991 357.7739 455986.0908 24.1990 20.2937 SMD 2647400 -26.1258 -2.00682 -21.2783 0 -0 12.669 PRESSURE: 2647400 -11444.8 224.004 113.827 224.004 -11299.7 159.142 119.709 139.388 -13779.2 GPRESSURE: 2647400 841.154 171.834 145.51 106.382 733.037 114.044 253.045 106.418 -1260.04 PRESSAVG: 2647400 682.123 56.2795 114.502 56.2795 529.233 -40.8158 121.375 -62.0372 -1173.46 GPRESSAVG: 2647400 673.042 54.9664 115.054 67.109 534.563 -39.2725 114.113 -68.2679 -1175.85 ENERGY: 2647400 6268.0657 12335.9800 5030.8306 257.1067 -113524.3511 1231.4381 2.2247 0.0000 35134.7108 -53263.9945 307.8285 -88398.7052 -53071.8489 308.9176 -12174.5609 104.7179 455592.7218 12.6313 10.5855 SMD 2647500 -25.9313 -2.20908 -21.4983 0 -0 27.8806 PRESSURE: 2647500 -11846.7 206.908 38.9178 206.908 -11291.2 -406.472 49.0045 -434.098 -13898.8 GPRESSURE: 2647500 366.442 147.504 89.707 -91.6521 738.702 -241.072 389.77 -312.862 -1380.74 PRESSAVG: 2647500 638.555 152.244 165.979 152.244 571.146 64.2154 171.423 39.3008 -1228.82 GPRESSAVG: 2647500 647.087 150.375 163.273 151.491 565.728 62.6784 181.594 53.192 -1236.58 ENERGY: 2647500 6386.9861 12268.5162 5006.6376 246.1149 -113668.9674 1286.5206 2.8738 0.0000 35230.1054 -53241.2128 308.6643 -88471.3182 -53057.9912 309.2579 -12345.5740 -91.8656 455348.8036 -6.3715 -7.9207 SMD 2647600 -25.9354 -2.00874 -21.7342 0 -0 44.2054 PRESSURE: 2647600 -11614 723.507 91.1394 723.507 -12175.7 201.167 116.174 184.521 -13985.9 GPRESSURE: 2647600 477.421 310.507 302.891 214.212 -20.5651 91.2778 170.823 66.9293 -1631.22 PRESSAVG: 2647600 854.469 139.405 127.024 139.405 519.128 12.2447 145.869 -11.435 -1256.45 GPRESSAVG: 2647600 851.439 139.647 129.121 137.669 528.474 8.7095 147.019 -20.8082 -1259.37 ENERGY: 2647600 6411.0172 12395.3427 5053.0405 245.7051 -113643.3389 1188.8200 2.0054 0.0000 35098.8493 -53248.5586 307.5143 -88347.4079 -53060.7758 309.6849 -12591.8634 -391.4559 454724.0811 39.0488 40.1811 SMD 2647700 -25.5738 -1.73447 -21.7253 0 -0 43.5165 PRESSURE: 2647700 -10903.2 355.008 242.152 355.008 -11978.5 362.912 266.114 347.987 -13495.3 GPRESSURE: 2647700 1107.4 293.741 306.796 245.02 397.034 181.033 156.471 95.3797 -1413.97 PRESSAVG: 2647700 818.676 169.658 120.323 169.658 464.472 106.896 142.686 91.5217 -1320.78 GPRESSAVG: 2647700 821.406 172.311 109.757 160.789 462.506 105.976 140.294 86.125 -1315.74 ENERGY: 2647700 6366.8358 12167.4118 5027.7683 279.0887 -113514.3813 1264.3041 1.6494 0.0000 35145.5164 -53261.8068 307.9232 -88407.3232 -53070.9428 309.4260 -12125.6434 30.1540 454264.7750 -12.5425 -10.6085 SMD 2647800 -25.1795 -1.86137 -21.2059 0 -0 7.36062 PRESSURE: 2647800 -11479.3 82.9145 473.925 82.9145 -11605.4 184.126 496.274 174.894 -13115.2 GPRESSURE: 2647800 672.216 64.9629 247.19 183.722 537.493 295.062 96.6485 163.221 -1103.69 PRESSAVG: 2647800 764.84 91.9412 17.7867 91.9412 560.903 9.63463 40.6336 -2.4939 -1269.8 GPRESSAVG: 2647800 760.086 95.0632 19.1642 110.524 567.628 9.86378 35.2029 3.26892 -1271.22 ENERGY: 2647800 6368.6055 12346.0522 5064.6708 239.2543 -113408.8249 1228.6925 1.5918 0.0000 35092.4961 -53067.4617 307.4586 -88159.9578 -52885.6610 309.5975 -12066.6377 35.3412 454920.9149 18.6481 18.8314 SMD 2647900 -24.7254 -1.8289 -20.8298 0 0 -18.8404 PRESSURE: 2647900 -11647.1 -134.356 159.574 -134.356 -12402.7 -82.6451 171.176 -94.9019 -13858.2 GPRESSURE: 2647900 554.676 -128.461 -11.934 -165.082 308.757 -3.41258 68.2957 -7.00591 -1670.77 PRESSAVG: 2647900 646.146 70.9495 -91.1058 70.9495 590.747 20.3267 -73.774 11.1838 -1306.81 GPRESSAVG: 2647900 653.287 64.0461 -86.4959 75.9313 581.85 24.2769 -73.0086 7.05876 -1307.76 ENERGY: 2647900 6463.6762 12173.0897 5091.9192 236.9920 -113443.5904 1092.7433 0.8546 0.0000 35290.8967 -53093.4188 309.1969 -88384.3155 -52904.8897 309.4777 -12635.9918 -269.1120 454832.4720 -23.3049 -24.2076 SMD 2648000 -24.7602 -1.34528 -20.9614 0 0 -9.77002 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2648000 -11879 180.25 -90.8208 180.25 -11980.7 -114.043 -88.0214 -119.432 -13371.4 GPRESSURE: 2648000 449.084 397.708 148.786 4.7961 753.643 -165.003 125.677 -104.207 -1247.65 PRESSAVG: 2648000 680.909 103.636 109.883 103.636 576.344 29.4877 116.343 18.1674 -1171.24 GPRESSAVG: 2648000 677.172 102.138 115.913 97.8979 573.118 25.0399 120.738 32.2071 -1163.19 TIMING: 2648000 CPU: 61606.6, 0.0232682/step Wall: 61606.6, 0.0232682/step, 21.6653 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2648000 6429.2270 12401.8240 5066.9501 228.8240 -113973.0469 1316.3579 1.0061 0.0000 35366.3901 -53162.4679 309.8583 -88528.8579 -52975.6701 310.1369 -12410.3696 -14.9736 453793.8052 28.6707 29.0349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2648000 WRITING COORDINATES TO DCD FILE AT STEP 2648000 WRITING COORDINATES TO RESTART FILE AT STEP 2648000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2648000 FINISHED WRITING RESTART VELOCITIES SMD 2648100 -25.1895 -1.30219 -21.0007 0 0 -7.11037 PRESSURE: 2648100 -11753.2 140.403 -156.288 140.403 -12397.8 296.703 -153.68 273.233 -13969.8 GPRESSURE: 2648100 439.408 332.164 -8.98519 392.66 -10.5069 120.258 131.533 232.451 -1749.31 PRESSAVG: 2648100 630.705 201.639 37.7968 201.639 555.149 127.41 39.4362 113.138 -1141.7 GPRESSAVG: 2648100 630.686 197.593 37.4988 201.757 553.624 128.716 35.4774 109.334 -1145.96 ENERGY: 2648100 6510.1951 12252.1730 5004.2034 240.8690 -113497.3096 1088.4850 2.2306 0.0000 35230.6686 -53168.4851 308.6692 -88399.1536 -52983.2300 309.8218 -12706.9274 -440.1362 455508.1254 14.7186 12.7830 SMD 2648200 -24.8727 -1.51595 -21.1542 0 -0 3.49093 PRESSURE: 2648200 -11066.7 51.5655 -318.2 51.5655 -12047.4 -26.3244 -315.703 -53.6299 -12999.9 GPRESSURE: 2648200 1095.87 172.201 -26.8151 63.4319 325.139 -151.38 -112.29 61.3294 -581.531 PRESSAVG: 2648200 686.076 64.8064 -50.3893 64.8064 424.564 146.601 -46.4591 118.724 -1160.1 GPRESSAVG: 2648200 687.309 70.5879 -52.9791 56.124 429.369 146.917 -42.6898 109.205 -1159.61 ENERGY: 2648200 6480.3739 12143.3436 5037.9595 239.4732 -113830.1976 1656.0036 2.6674 0.0000 35155.5578 -53114.8185 308.0111 -88270.3764 -52928.1335 309.6547 -12037.9832 279.8268 454316.8571 -16.4860 -14.3116 LDB: ============= START OF LOAD BALANCING ============== 61655.6 LDB: ============== END OF LOAD BALANCING =============== 61655.6 SMD 2648300 -24.485 -1.25164 -20.707 0 0 -27.6558 PRESSURE: 2648300 -11723.5 -35.0738 -28.5606 -35.0738 -11396.6 -150.069 -20.4877 -179.947 -13363.4 GPRESSURE: 2648300 522.355 -175.38 19.7375 -75.2576 962.816 -171.654 -33.6278 -140.06 -1163.97 PRESSAVG: 2648300 796.61 102.679 -83.2729 102.679 403.102 90.1295 -74.0946 59.7108 -1228.57 GPRESSAVG: 2648300 792.365 103.126 -76.7896 108.276 404.446 85.5805 -88.3493 60.1952 -1225.94 ENERGY: 2648300 6421.3310 12154.5571 5077.5077 242.0920 -113808.4370 1459.1893 3.3283 0.0000 35251.7482 -53198.6832 308.8539 -88450.4315 -53013.6013 309.7073 -12161.1576 107.0655 454182.1559 -9.6200 -9.7085 LDB: ============= START OF LOAD BALANCING ============== 61658 LDB: TIME 61658 LOAD: AVG 1.54243 MAX 1.58822 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25962 LDB: TIME 61658 LOAD: AVG 1.54243 MAX 1.58822 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25962 LDB: ============== END OF LOAD BALANCING =============== 61658 SMD 2648400 -24.574 -1.41186 -20.5113 0 0 -41.3198 PRESSURE: 2648400 -11700.8 27.6245 -124.623 27.6245 -12172.7 210.157 -118.751 184.396 -13517.4 GPRESSURE: 2648400 499.923 -0.987911 -166.758 38.8122 196.234 73.8093 -108.285 65.4134 -1407.51 PRESSAVG: 2648400 713.782 49.461 -3.23339 49.461 458.51 52.1773 1.56594 24.6901 -1152.85 GPRESSAVG: 2648400 719.533 53.0654 -13.6168 46.3621 458.136 52.8479 0.498878 34.7434 -1156.71 ENERGY: 2648400 6436.6230 12246.2882 5040.8041 264.8894 -113473.2678 1027.0733 2.8722 0.0000 35207.5950 -53247.1226 308.4671 -88454.7177 -53062.2476 309.7716 -12463.6543 -237.1164 455161.9427 6.4823 6.9868 SMD 2648500 -24.6705 -1.09616 -20.8489 0 0 -17.9294 PRESSURE: 2648500 -11420.2 -0.399204 -107.531 -0.399204 -11935.9 -87.2928 -100.041 -116.281 -13292.7 GPRESSURE: 2648500 724.989 121.188 114.381 17.1461 434.948 -52.3279 49.2862 -216.56 -1383.86 PRESSAVG: 2648500 637.184 9.72825 -16.7171 9.72825 463.529 63.3474 -9.54315 33.0903 -1001.77 GPRESSAVG: 2648500 637.093 9.45092 -24.8898 7.06829 468.299 64.9208 2.48614 25.2288 -1003.36 ENERGY: 2648500 6487.5335 12246.3190 5032.7056 256.4441 -113617.3581 1172.0136 2.0857 0.0000 35256.3628 -53163.8940 308.8943 -88420.2567 -52984.9094 310.0513 -12216.2674 -74.6399 454593.4847 32.9818 34.0097 SMD 2648600 -24.7589 -1.28559 -21.134 0 -0 1.8046 PRESSURE: 2648600 -11234.4 -396.794 -26.2616 -396.794 -11984.6 84.7157 -10.6309 58.1793 -13117.4 GPRESSURE: 2648600 1195.3 -369.958 43.9697 -235.761 240.862 42.3604 134.165 111.66 -1078.74 PRESSAVG: 2648600 683.505 38.9733 11.2833 38.9733 399.69 48.9896 18.689 22.1429 -1138.26 GPRESSAVG: 2648600 680.697 31.5572 22.0653 44.2486 403.591 51.7015 19.5125 33.0004 -1138.92 ENERGY: 2648600 6483.3363 12272.9124 5046.8487 249.4899 -113573.3537 1158.0115 3.1634 0.0000 35185.9956 -53173.5959 308.2778 -88359.5915 -52995.6394 309.4786 -12112.1477 119.1427 454772.3218 -18.3556 -18.2092 SMD 2648700 -24.9033 -1.26697 -21.4288 0 -0 22.2195 PRESSURE: 2648700 -12050.7 -409.972 -95.0565 -409.972 -11928 264.013 -72.4624 232.436 -13492.3 GPRESSURE: 2648700 409.432 -286.347 -31.775 -37.1022 590.769 100.123 229.663 79.9034 -1444.52 PRESSAVG: 2648700 641.672 -27.4336 17.2327 -27.4336 394.223 110.634 34.1394 81.9973 -1107.11 GPRESSAVG: 2648700 645.593 -18.5316 21.1973 -22.7229 382.206 104.017 24.0419 74.6254 -1103.33 ENERGY: 2648700 6568.7702 12168.3790 5013.0572 248.6656 -113624.9103 1210.8945 5.3393 0.0000 35285.5304 -53124.2740 309.1499 -88409.8045 -52944.5658 309.9827 -12490.3646 -148.1055 453994.1088 -23.7380 -25.1786 SMD 2648800 -24.9749 -0.814242 -21.0828 0 0 -1.88962 PRESSURE: 2648800 -11759.9 158.784 -117.973 158.784 -12132.7 -53.4579 -101.681 -98.2313 -13667.2 GPRESSURE: 2648800 343.26 171.829 4.04895 25.1625 473.142 -49.4855 21.1121 -28.696 -1660.76 PRESSAVG: 2648800 776.892 55.0267 44.3712 55.0267 508.843 -33.3408 61.694 -72.0405 -1219.14 GPRESSAVG: 2648800 776.246 50.8714 34.4254 47.6429 510.718 -33.3943 72.0847 -78.4152 -1220.96 ENERGY: 2648800 6436.0779 12191.0468 5088.4356 243.6354 -113641.1827 1066.5636 5.7541 0.0000 35363.7669 -53245.9024 309.8353 -88609.6693 -53058.4479 309.3716 -12519.9273 -281.4542 454208.8163 22.1972 22.0031 SMD 2648900 -24.4161 -0.437035 -21.2818 0 -0 11.8645 PRESSURE: 2648900 -11329.2 -40.0773 -242.051 -40.0773 -11290.2 359.408 -226.603 313.522 -12972.5 GPRESSURE: 2648900 883.386 -100.803 -206.534 49.7454 924.436 318.965 -138.618 312.235 -979.135 PRESSAVG: 2648900 810.821 -19.0993 -3.67583 -19.0993 492.304 37.9114 12.7939 -7.82704 -1294.55 GPRESSAVG: 2648900 809.752 -24.8491 -1.20135 -9.04045 493.915 45.866 16.48 -4.43038 -1300.68 ENERGY: 2648900 6384.6700 12334.7406 5061.9658 264.7282 -113726.9125 1336.2399 5.9836 0.0000 35168.3801 -53170.2044 308.1235 -88338.5844 -52986.2715 309.6960 -11863.9478 276.2292 453543.1557 2.8574 0.9948 SMD 2649000 -23.9008 -0.0762692 -21.5335 0 -0 29.286 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2649000 WRITING COORDINATES TO RESTART FILE AT STEP 2649000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2649000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2649000 -11362.6 -64.2606 88.5659 -64.2606 -11807.7 0.825136 97.6281 -36.2436 -14155 GPRESSURE: 2649000 732.926 -12.0917 -14.8612 67.2455 591.901 -55.0434 28.9695 -18.0195 -1517.27 PRESSAVG: 2649000 699.502 8.14736 86.5765 8.14736 547.043 -84.9544 96.7298 -124.065 -1194.9 GPRESSAVG: 2649000 701.691 10.0844 88.6677 12.0384 550.864 -95.5427 94.3435 -112.986 -1188.7 TIMING: 2649000 CPU: 61629.9, 0.0232503/step Wall: 61629.9, 0.0232503/step, 21.6421 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2649000 6503.9532 12229.7532 5038.3105 252.4004 -113803.0766 1340.0236 5.5694 0.0000 35241.9802 -53191.0860 308.7683 -88433.0662 -53002.9269 309.8612 -12441.7769 -64.1468 454257.3131 17.2146 21.2837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2649000 SMD 2649100 -24.1038 -0.145401 -21.364 0 -0 17.4423 PRESSURE: 2649100 -12009 234.533 70.0529 234.533 -11381.5 -93.62 85.9399 -123.185 -13567.4 GPRESSURE: 2649100 231.84 163.755 -81.3701 160.171 659.598 87.4229 -7.79854 -82.1978 -1273.48 PRESSAVG: 2649100 701.611 -4.58726 5.0225 -4.58726 591.022 -25.2205 16.5072 -59.9804 -1261.66 GPRESSAVG: 2649100 696.639 -4.98864 7.34698 -16.5326 591.457 -16.1308 19.2843 -67.9432 -1269.07 ENERGY: 2649100 6401.1354 12278.0931 5002.2504 232.1618 -113332.7500 984.4253 5.1636 0.0000 35348.2720 -53081.2485 309.6996 -88429.5205 -52892.5189 309.5272 -12319.3295 -127.3477 455767.5199 10.3257 6.3437 SMD 2649200 -24.1335 -0.406708 -20.9154 0 0 -13.7963 PRESSURE: 2649200 -11657.5 100.325 -78.6752 100.325 -12047.8 -245.884 -67.3115 -274.415 -13584.5 GPRESSURE: 2649200 719.044 109.422 -106.985 -54.4107 328.629 -289.711 -43.2694 -262.921 -1452.74 PRESSAVG: 2649200 654.06 28.3251 66.199 28.3251 561.95 -24.4026 78.7279 -53.8599 -1164.06 GPRESSAVG: 2649200 660.644 32.4028 62.5831 35.2618 554.907 -18.9539 74.2991 -59.18 -1167.22 ENERGY: 2649200 6423.7904 12222.8514 5019.8331 247.9013 -113507.7898 1196.0384 6.4887 0.0000 35269.0956 -53121.7909 309.0059 -88390.8865 -52932.2409 309.2845 -12429.9478 -135.0224 455913.8985 17.3161 16.1116 SMD 2649300 -24.2372 -0.943242 -20.8741 0 0 -16.7372 PRESSURE: 2649300 -11107.2 155.456 12.669 155.456 -11988.8 -101.013 18.1244 -121.44 -13494.2 GPRESSURE: 2649300 834.904 79.2642 -11.7796 80.7614 401.798 -92.7642 74.8859 -138.147 -1426.14 PRESSAVG: 2649300 641.905 -20.0225 -10.6883 -20.0225 505.075 -42.7128 -3.0288 -63.915 -1146.15 GPRESSAVG: 2649300 636.196 -22.825 -3.85239 -23.1594 512.554 -51.1635 -2.11714 -66.0713 -1143.1 ENERGY: 2649300 6417.5769 12245.5473 4993.9076 258.7413 -113504.9313 1115.5699 3.1988 0.0000 35411.5815 -53058.8081 310.2543 -88470.3896 -52868.2651 310.5854 -12196.7243 -63.1462 455200.2613 0.2770 1.8820 SMD 2649400 -24.0976 -0.684074 -20.9663 0 0 -10.3988 PRESSURE: 2649400 -11416.3 359.949 -19.1359 359.949 -11238.6 -233.459 -32.5733 -254.398 -13019.8 GPRESSURE: 2649400 588.695 241.016 125.687 203.468 794.09 -62.3454 105.922 -218.799 -972.888 PRESSAVG: 2649400 614.605 64.4356 -23.8273 64.4356 573.859 -52.9916 -24.0504 -74.6 -1195.14 GPRESSAVG: 2649400 613.865 67.685 -20.4118 65.8215 568.147 -48.9891 -18.8495 -58.4741 -1187.84 ENERGY: 2649400 6371.1298 12082.6557 5026.8314 259.2244 -113227.0348 1059.8337 2.1185 0.0000 35362.3876 -53062.8537 309.8232 -88425.2413 -52870.1354 309.6251 -11891.5372 136.6325 456377.1263 -2.2249 -1.9413 SMD 2649500 -24.2595 -0.760167 -21.0471 0 0 -4.85772 PRESSURE: 2649500 -11183.5 141.999 -365.695 141.999 -11967.7 -86.2244 -378.639 -107.933 -13539.5 GPRESSURE: 2649500 802.462 -38.611 -221.376 -10.6981 274.775 -1.51662 -345.391 -0.565374 -1475.55 PRESSAVG: 2649500 715.471 34.202 -129.622 34.202 460.214 -114.503 -141.961 -135.927 -1183.46 GPRESSAVG: 2649500 719.006 22.9969 -140.837 32.6724 454.428 -113.438 -141.154 -136.523 -1186.75 ENERGY: 2649500 6459.0214 12412.4596 4999.4446 243.6335 -113276.9445 1028.6778 2.0827 0.0000 35075.1155 -53056.5094 307.3063 -88131.6248 -52867.8326 309.6779 -12230.2608 -132.7713 455687.1097 -2.5925 -4.4395 SMD 2649600 -24.1895 -0.702192 -21.5948 0 -0 33.1291 PRESSURE: 2649600 -11541 -61.4843 -169.183 -61.4843 -11782.5 134.792 -176.013 116.412 -13549.2 GPRESSURE: 2649600 736.767 39.6593 -107.406 180.653 534.083 212.927 -138.113 70.2392 -1216.77 PRESSAVG: 2649600 830.468 -0.475007 -154.24 -0.475006 492.157 27.1804 -165.035 4.93327 -1227.4 GPRESSAVG: 2649600 833.11 14.8781 -144.906 -1.28833 497.807 22.4697 -166.754 0.527107 -1226.16 ENERGY: 2649600 6404.2491 12254.5001 5007.6151 267.1446 -113586.1654 1199.4426 1.2841 0.0000 35417.1455 -53034.7843 310.3030 -88451.9298 -52850.4523 309.0655 -12290.8915 18.0262 454885.9490 31.7413 34.9190 SMD 2649700 -24.6103 -0.67685 -22.0574 0 -0 65.2004 PRESSURE: 2649700 -11222.5 162.2 -259.186 162.2 -11980.9 -299.355 -271.66 -316.57 -12972.2 GPRESSURE: 2649700 995.238 196.872 19.5784 -87.0253 355.023 -192.912 -324.988 -175.343 -830.15 PRESSAVG: 2649700 758.429 29.5043 24.1003 29.5043 361.152 -159.127 16.0178 -175.74 -1052.65 GPRESSAVG: 2649700 759.466 18.6356 14.1578 41.5722 363.771 -158.51 12.991 -180.668 -1059.46 ENERGY: 2649700 6349.0642 12260.7143 5025.1034 245.3161 -113153.3325 1025.1645 2.0687 0.0000 35247.1073 -52998.7940 308.8132 -88245.9013 -52813.9376 309.6950 -12058.5350 173.3703 455745.7656 22.3087 21.2574 SMD 2649800 -24.3757 -0.604465 -21.4314 0 -0 21.6357 PRESSURE: 2649800 -11681.7 32.9354 68.8796 32.9354 -12558.2 -94.456 56.3657 -115.241 -14012.4 GPRESSURE: 2649800 538.689 -50.2472 227.91 -71.6274 104.153 28.502 98.8617 -90.3219 -1598.13 PRESSAVG: 2649800 861.587 60.2434 -37.1899 60.2434 390.248 -51.7302 -50.3019 -69.3823 -1303.03 GPRESSAVG: 2649800 859.106 63.3636 -33.288 42.39 389.906 -60.3238 -50.6063 -66.9198 -1295.25 ENERGY: 2649800 6402.8312 12308.2190 5035.6447 249.3515 -113184.8132 1122.6653 2.2021 0.0000 35100.6676 -52963.2319 307.5302 -88063.8995 -52778.9008 309.3014 -12750.7738 -318.4277 455103.4906 -17.0639 -15.4137 SMD 2649900 -24.8338 -0.957161 -21.3834 0 -0 18.2283 PRESSURE: 2649900 -11610 -9.93161 78.7282 -9.93161 -11494.4 -175.257 85.0979 -191.736 -13479.9 GPRESSURE: 2649900 521.237 26.7022 85.7355 -30.3561 711.368 -58.8873 100.171 -172.964 -1456.89 PRESSAVG: 2649900 896.079 -13.7119 39.1445 -13.7119 342.862 -93.746 36.6597 -112.354 -1154.25 GPRESSAVG: 2649900 900.033 -7.03461 45.8531 -4.59608 331.386 -84.541 34.8412 -119.247 -1153.38 ENERGY: 2649900 6492.8388 12274.0840 4978.1779 246.7564 -113074.7249 862.5809 1.8678 0.0000 35205.9529 -53012.4663 308.4527 -88218.4192 -52830.5585 308.8183 -12194.7435 -74.7614 455522.3071 28.2309 26.0124 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2650000 -24.8029 -1.08147 -21.2781 0 -0 10.8449 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2650000 -11322 31.9047 -153.619 31.9047 -12099.1 -244.719 -151.751 -251.158 -13705.7 GPRESSURE: 2650000 768.491 43.7895 -110.306 30.3985 243.889 -241.982 -126.228 -162.378 -1578.53 PRESSAVG: 2650000 944.898 31.4275 39.4099 31.4275 481.893 -131.03 42.4003 -142.926 -1368.82 GPRESSAVG: 2650000 930.949 30.6988 33.8232 30.5018 486.907 -137.36 35.1488 -127.888 -1367.92 TIMING: 2650000 CPU: 61653.1, 0.0232958/step Wall: 61653.1, 0.0232958/step, 21.678 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2650000 6509.5032 12279.9531 5009.0893 241.7751 -112881.1955 706.6057 0.8844 0.0000 35083.6453 -53049.7393 307.3811 -88133.3846 -52861.2192 309.6788 -12375.5829 -188.7170 455109.8908 19.3245 16.6439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2650000 WRITING COORDINATES TO DCD FILE AT STEP 2650000 WRITING COORDINATES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART VELOCITIES SMD 2650100 -24.7942 -0.822378 -21.1159 0 0 -0.491274 PRESSURE: 2650100 -11213.8 -46.2498 65.1949 -46.2498 -11605.8 3.48496 51.8314 -2.06836 -13721.3 GPRESSURE: 2650100 981.318 92.7467 27.1459 97.5694 486.316 -69.0869 124.578 -176.563 -1668.33 PRESSAVG: 2650100 894.937 37.4753 -34.0555 37.4753 463.707 -80.2608 -36.0742 -85.1856 -1386.85 GPRESSAVG: 2650100 905.209 33.956 -33.5601 37.1467 467.637 -66.2672 -28.9439 -87.6459 -1392.41 ENERGY: 2650100 6477.1961 12168.6992 5028.6395 245.3972 -113451.0588 1218.2473 1.7887 0.0000 35267.8635 -53043.2273 308.9951 -88311.0908 -52854.3577 308.2698 -12180.3020 -66.8977 455740.4301 -9.4026 -6.5207 SMD 2650200 -24.7152 -1.24554 -21.0961 0 0 -1.94127 PRESSURE: 2650200 -10678.5 -235.99 136.955 -235.99 -11167.5 146.564 134.09 130.404 -13185.8 GPRESSURE: 2650200 1251.4 88.9009 39.6867 -38.0479 737.996 -4.43048 89.7462 -304.296 -982.566 PRESSAVG: 2650200 974.17 -101.702 25.1047 -101.702 413.817 -61.9655 17.856 -74.7313 -1417.4 GPRESSAVG: 2650200 966.775 -97.3028 24.2702 -107.206 412.793 -66.0004 7.74099 -86.3715 -1418.27 ENERGY: 2650200 6425.5982 12250.3194 5111.1483 256.0420 -113646.2156 1360.6095 1.8686 0.0000 35223.2065 -53017.4230 308.6038 -88240.6295 -52828.7644 309.4402 -11677.2757 335.6105 455080.4299 -9.8053 -12.9013 SMD 2650300 -24.4328 -1.3045 -20.7254 0 0 -27.7661 PRESSURE: 2650300 -11537.7 73.0652 51.5599 73.0652 -12014.3 -208.556 65.6292 -215.261 -13881 GPRESSURE: 2650300 739.063 -4.09396 166.004 183.389 258.752 -238.174 171.327 -159.573 -1442.4 PRESSAVG: 2650300 858.802 -63.3736 3.76944 -63.3736 526.149 -62.4642 8.02009 -74.9706 -1307.07 GPRESSAVG: 2650300 860.753 -61.4259 6.68571 -64.2251 524.133 -63.1373 18.6803 -68.3811 -1301.81 ENERGY: 2650300 6378.8572 12213.5039 5063.2165 238.4989 -113296.6658 932.0041 2.5908 0.0000 35312.7344 -53155.2600 309.3882 -88467.9944 -52964.4036 309.2712 -12477.6542 -148.1961 453541.3791 25.9607 27.6939 SMD 2650400 -24.8508 -1.02223 -21.0614 0 0 -4.49135 PRESSURE: 2650400 -11371.2 79.0497 -270.979 79.0497 -10797 5.88846 -258.668 7.21274 -13262.8 GPRESSURE: 2650400 1095.27 298.46 -122.501 279.544 1355.92 -271.16 59.4808 -241.909 -731.571 PRESSAVG: 2650400 898.729 31.8888 -11.6392 31.8888 546.173 -92.9515 2.09483 -96.8219 -1368.92 GPRESSAVG: 2650400 904.999 32.8559 -8.44024 40.3451 554.068 -86.9926 -6.20068 -89.0443 -1369.17 ENERGY: 2650400 6407.8111 12210.1826 5073.0662 242.2929 -113681.2472 1358.3796 2.2204 0.0000 35234.3968 -53152.8975 308.7019 -88387.2943 -52964.8137 309.4077 -11810.3464 573.2065 453231.1630 25.3262 29.9670 SMD 2650500 -25.0365 -0.759633 -21.7123 0 -0 40.6644 PRESSURE: 2650500 -11179.1 -309.812 13.3405 -309.812 -11762.1 34.9476 17.8431 26.0239 -13877.6 GPRESSURE: 2650500 861.392 114.125 233.447 104.109 445.836 127.692 92.582 -11.5656 -1472.3 PRESSAVG: 2650500 855.244 70.4424 40.2223 70.4424 424.099 -56.2935 49.0025 -61.8892 -1244.6 GPRESSAVG: 2650500 848.837 67.5732 34.8209 76.3161 416.266 -58.2763 46.0455 -58.0303 -1242.56 ENERGY: 2650500 6391.6175 12268.7198 5021.4297 243.8809 -113598.2888 1165.5429 1.4169 0.0000 35395.8201 -53109.8609 310.1162 -88505.6810 -52920.3782 309.5467 -12272.9276 -55.0234 455049.3249 11.5823 7.5146 SMD 2650600 -24.5599 -0.454687 -21.3218 0 -0 13.4673 PRESSURE: 2650600 -11010.5 -175.402 -347.983 -175.402 -12088.2 117.764 -325.493 117.341 -13705.4 GPRESSURE: 2650600 947.549 56.2789 -364.789 255.063 566.081 292.376 -214.792 160.326 -1266.96 PRESSAVG: 2650600 980.808 -41.283 -77.95 -41.283 404.663 21.9817 -65.7483 19.2335 -1368.48 GPRESSAVG: 2650600 979.838 -39.2197 -80.6453 -51.756 404.561 19.3056 -56.2659 12.38 -1369.97 ENERGY: 2650600 6462.3566 12272.1406 5035.3596 230.5555 -113391.6788 1127.3080 2.1719 0.0000 35156.7996 -53104.9869 308.0220 -88261.7865 -52918.3056 309.3991 -12268.0324 82.2226 456033.7036 5.6623 4.8086 SMD 2650700 -24.6238 -0.183547 -21.7746 0 -0 44.8566 PRESSURE: 2650700 -10913.7 -561.834 170.48 -561.834 -12333.9 -293.702 191.112 -306.36 -13591.7 GPRESSURE: 2650700 721.619 -313.731 118.076 -309.83 52.2812 -59.724 158.519 -192.35 -1568.9 PRESSAVG: 2650700 878.336 -14.5471 -40.2757 -14.5471 466.531 -3.95067 -19.6671 -14.6611 -1357.19 GPRESSAVG: 2650700 879.534 -33.5051 -41.6235 -14.1689 473.36 -6.90868 -6.22255 -21.0734 -1362.61 ENERGY: 2650700 6420.6024 12462.6730 4997.0784 256.0129 -113478.3120 1133.2366 2.7826 0.0000 35139.0815 -53066.8446 307.8668 -88205.9261 -52873.3845 309.5503 -12279.7646 -265.0008 455458.3632 -4.1076 -3.2376 SMD 2650800 -24.5552 -0.333534 -21.7678 0 -0 44.3147 PRESSURE: 2650800 -11235.5 362.141 372.278 362.141 -11721.2 -280.664 397.603 -272.946 -13529.3 GPRESSURE: 2650800 904.058 192.621 165.973 268.291 526.345 -152.776 180.317 -38.952 -1286.3 PRESSAVG: 2650800 918.763 4.66605 109.694 4.66605 349 -80.8587 128.949 -86.4748 -1288.1 GPRESSAVG: 2650800 923.365 15.813 108.559 -4.89927 341.665 -79.0332 120.424 -79.7116 -1286.69 ENERGY: 2650800 6403.1349 12254.6747 5036.1764 241.8196 -113426.0840 1184.5127 2.6106 0.0000 35201.5335 -53101.6216 308.4139 -88303.1551 -52910.9564 309.2892 -12162.0336 48.0346 455766.5936 -6.7797 -7.2205 SMD 2650900 -24.9264 -0.489873 -21.7555 0 -0 43.3863 PRESSURE: 2650900 -11433 -12.0061 240.531 -12.0061 -11772.9 -368.411 255.077 -356.696 -13264.9 GPRESSURE: 2650900 837.134 -111.327 4.50984 -195.137 1013.68 -72.8067 -53.5177 -54.0931 -1023.42 PRESSAVG: 2650900 828.441 -21.467 77.3784 -21.467 406.593 -49.7097 103.662 -39.6694 -1294.12 GPRESSAVG: 2650900 827.535 -14.3422 77.0478 -17.0747 408.719 -54.4369 97.9683 -34.3741 -1292.42 ENERGY: 2650900 6569.9644 12266.9315 5054.7793 252.6098 -113559.4416 1097.5455 3.4687 0.0000 35194.4121 -53119.7302 308.3516 -88314.1423 -52930.1275 309.8041 -12156.9509 275.7988 455870.8807 -19.6970 -18.7209 SMD 2651000 -25.0687 -0.368556 -21.6606 0 -0 36.7252 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2651000 -11300.4 285.946 -127.92 285.946 -11846.6 -292.966 -125.715 -292.328 -13920.1 GPRESSURE: 2651000 529.308 -127.637 -96.3329 81.0397 550.557 -87.3972 -239.132 -231.229 -1663.91 PRESSAVG: 2651000 826.48 -5.58274 -56.9004 -5.58274 474.923 -29.7835 -50.3787 -22.8353 -1322.59 GPRESSAVG: 2651000 825.044 -7.62016 -60.52 -3.87034 476.929 -25.9206 -47.5852 -30.1838 -1319.53 TIMING: 2651000 CPU: 61676.5, 0.023363/step Wall: 61676.5, 0.023363/step, 21.734 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2651000 6536.4401 12232.5389 5019.3221 236.1591 -113562.1553 1199.8194 0.7557 0.0000 35222.5637 -53114.5562 308.5982 -88337.1200 -52930.9399 309.2145 -12355.7124 -194.6817 455838.7158 -7.0611 -5.8540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2651000 WRITING COORDINATES TO DCD FILE AT STEP 2651000 WRITING COORDINATES TO RESTART FILE AT STEP 2651000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2651000 FINISHED WRITING RESTART VELOCITIES SMD 2651100 -24.9382 -0.425655 -21.8209 0 -0 47.7933 PRESSURE: 2651100 -11412.9 225.063 -103.493 225.063 -12537.5 103.207 -101.823 115.386 -14154.5 GPRESSURE: 2651100 700.237 -62.9686 -168.648 -73.0102 -60.121 -12.4135 81.1241 -21.4531 -1770.15 PRESSAVG: 2651100 947.941 -54.4941 26.506 -54.4941 445.452 59.6319 31.1862 68.8351 -1277.24 GPRESSAVG: 2651100 938.091 -57.4705 40.797 -52.8148 446.119 48.5588 29.9625 66.1513 -1281.24 ENERGY: 2651100 6523.7643 12222.1674 5061.1135 247.4389 -113168.6025 811.2037 0.5458 0.0000 35236.9103 -53065.4585 308.7239 -88302.3688 -52877.8708 309.4566 -12701.6421 -376.6793 456103.0993 38.7164 34.3239 SMD 2651200 -24.8997 -0.564911 -21.9705 0 -0 58.1166 PRESSURE: 2651200 -11292.5 -72.8728 -43.2826 -72.8728 -11717.3 -292.796 -46.6909 -291.354 -13951.6 GPRESSURE: 2651200 1044.59 -43.8191 -52.7725 33.7526 666.002 -163.98 -166.866 -88.7674 -1467.4 PRESSAVG: 2651200 735.144 16.1619 96.6944 16.1619 489.026 48.5565 96.2151 55.0415 -1260.62 GPRESSAVG: 2651200 740.732 13.8246 86.5643 23.3461 489.727 58.7346 99.7463 48.7491 -1258.55 ENERGY: 2651200 6505.1209 12428.6143 5012.2100 244.1244 -113515.9723 1221.6809 0.5812 0.0000 35050.2873 -53053.3532 307.0888 -88103.6405 -52873.9654 309.6361 -12320.4741 81.0660 455065.7661 -12.1489 -9.3646 SMD 2651300 -24.6219 -0.942495 -21.1282 0 0 -0.475924 PRESSURE: 2651300 -11854.8 -233.614 -293.025 -233.614 -11574.3 -275.341 -291.248 -275.914 -13763.9 GPRESSURE: 2651300 667.547 -95.6457 -294.647 -137.393 455.037 -128.992 -178.533 -192.07 -1217.14 PRESSAVG: 2651300 799.122 36.998 -1.116 36.998 460.002 86.1821 0.552547 88.223 -1292.68 GPRESSAVG: 2651300 805.658 41.5752 3.78117 31.9406 449.626 88.8874 -3.20104 96.0766 -1295.6 ENERGY: 2651300 6441.4387 12311.1495 5021.5757 243.0841 -113592.4844 1248.5913 1.4430 0.0000 35236.7407 -53088.4614 308.7224 -88325.2021 -52904.4707 308.6149 -12397.6513 -31.5170 454331.3972 -11.1854 -13.4393 SMD 2651400 -25.0876 -1.30289 -21.1173 0 0 -1.30043 PRESSURE: 2651400 -11215 -36.2734 -104.651 -36.2734 -11488.8 -4.65661 -103.94 -1.05361 -13440.2 GPRESSURE: 2651400 830.929 97.4443 -56.106 -132.589 756.215 -81.5652 -58.7122 -108.048 -1054.91 PRESSAVG: 2651400 893.2 -118.508 -2.67218 -118.508 562.939 59.8486 -1.35011 59.2845 -1446.67 GPRESSAVG: 2651400 881.23 -117.563 -8.62324 -121.482 567.449 60.6721 1.5321 61.2266 -1441.34 ENERGY: 2651400 6544.1741 12285.9085 4983.8100 242.0922 -113387.9091 1132.3098 2.3055 0.0000 35238.4394 -52958.8694 308.7373 -88197.3089 -52774.2790 309.2639 -12047.9993 177.4128 455599.8251 3.1580 2.4470 SMD 2651500 -24.9021 -1.48396 -21.2325 0 -0 6.63607 PRESSURE: 2651500 -11283.3 -65.9675 283.891 -65.9675 -11577.2 198.377 293.51 201.221 -13592.5 GPRESSURE: 2651500 836.258 25.426 160.492 -113.13 404.813 32.4113 241.515 -25.266 -1485.24 PRESSAVG: 2651500 774.476 15.8088 -18.7298 15.8088 508.828 104.96 -13.5177 108.421 -1313.09 GPRESSAVG: 2651500 781.626 18.6133 -4.54504 17.3171 505.032 94.0228 -12.448 92.296 -1321.1 ENERGY: 2651500 6550.8352 12383.2898 5031.8815 248.4555 -113445.1110 1182.5031 4.3302 0.0000 35049.7423 -52994.0734 307.0840 -88043.8157 -52809.6298 309.4797 -12151.0075 -81.3901 455189.1364 -9.9274 -11.4798 SMD 2651600 -24.9219 -1.42583 -21.246 0 -0 7.50369 PRESSURE: 2651600 -10878.6 -342.369 289.759 -342.369 -11128.3 -137.719 297.211 -139.945 -13711.8 GPRESSURE: 2651600 1035.86 -182.718 123.352 -189.609 572.909 -163.808 140.754 -55.7934 -1472.79 PRESSAVG: 2651600 729.791 -94.5666 171.033 -94.5666 584.628 -36.7539 177.049 -35.4128 -1312.91 GPRESSAVG: 2651600 732.669 -96.1134 160.572 -90.7364 585.819 -35.2621 181.733 -17.7352 -1306.51 ENERGY: 2651600 6467.0623 12260.0579 5013.7187 252.3408 -113382.3882 1127.0111 3.0853 0.0000 35258.5978 -53000.5144 308.9139 -88259.1121 -52818.0550 309.5200 -11906.2626 45.3246 455685.6184 0.5042 3.9916 SMD 2651700 -24.2587 -1.2526 -20.9033 0 0 -16.3765 PRESSURE: 2651700 -11090.7 -48.4792 -241.89 -48.4792 -11440.2 133.967 -234.416 131.74 -13868.8 GPRESSURE: 2651700 982.868 102.172 -189.183 68.5425 776.364 -226.251 -306.436 -30.7898 -1460.2 PRESSAVG: 2651700 959.28 -80.0791 130.28 -80.0791 465.028 17.8313 141.012 15.6406 -1448.97 GPRESSAVG: 2651700 957.276 -87.0524 124.501 -73.1816 473.628 20.4234 131.27 13.6673 -1443.76 ENERGY: 2651700 6549.3483 12255.1559 5038.8182 257.0490 -113580.6644 1277.7136 2.2864 0.0000 35238.7418 -52961.5513 308.7399 -88200.2931 -52775.8418 309.5237 -12133.2332 99.6788 454610.5739 -8.2195 -4.2840 SMD 2651800 -24.2553 -0.851513 -21.0234 0 0 -8.1037 PRESSURE: 2651800 -10887.4 145.998 9.34087 145.998 -12159.4 348.14 9.27008 342.389 -13598 GPRESSURE: 2651800 1256.04 139.868 -31.7699 122.924 709.779 156.918 90.2548 350.987 -1134.82 PRESSAVG: 2651800 783.447 48.7661 45.6753 48.7661 521.033 36.9903 49.8828 31.8483 -1275.28 GPRESSAVG: 2651800 780.848 47.8031 57.4568 39.6086 523.473 38.723 57.4223 27.9645 -1282.07 ENERGY: 2651800 6500.1662 12162.3515 5059.5848 258.4339 -113506.1812 1188.3469 1.5960 0.0000 35393.7130 -52941.9889 310.0977 -88335.7019 -52753.6187 310.1954 -12214.9437 276.9996 453150.1681 9.7335 7.4160 SMD 2651900 -24.3699 -0.388134 -20.9383 0 0 -14.0852 PRESSURE: 2651900 -11010.1 -248.218 200.476 -248.218 -11852.9 204.868 197.158 205.172 -14192.7 GPRESSURE: 2651900 829.628 -122.892 140.539 -96.752 714.493 88.5347 98.2117 257.27 -1876.75 PRESSAVG: 2651900 877.618 79.2326 11.8168 79.2326 615.415 71.4539 13.4216 72.0672 -1480.51 GPRESSAVG: 2651900 867.585 82.4669 14.2352 82.5027 614.029 69.9106 7.02531 75.4437 -1479.11 ENERGY: 2651900 6509.0290 12327.5383 5049.6269 233.8334 -113359.2420 1152.3163 1.8072 0.0000 35256.8586 -52828.2323 308.8987 -88085.0909 -52639.1003 309.8581 -12351.9197 -110.8776 454403.4607 4.1750 0.8356 SMD 2652000 -24.5821 -0.512951 -21.1833 0 -0 2.87219 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2652000 -11572.6 78.0644 93.7318 78.0644 -11643.1 462.016 82.028 466.632 -13643 GPRESSURE: 2652000 603.638 -116.837 59.9182 -9.45951 444.798 327.302 -10.5478 416.348 -1510.68 PRESSAVG: 2652000 759.002 2.54987 40.6454 2.54987 540.356 130.777 33.1593 134.054 -1332.52 GPRESSAVG: 2652000 771.656 5.94761 34.1952 4.50123 527.876 136.973 32.9277 130.351 -1335.36 TIMING: 2652000 CPU: 61699.9, 0.023374/step Wall: 61699.9, 0.023374/step, 21.7378 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2652000 6491.9862 12330.0752 4958.9331 253.0134 -113363.7970 984.0799 3.6871 0.0000 35522.1794 -52819.8427 311.2232 -88342.0221 -52629.3793 310.7232 -12286.2259 -154.0817 455056.9216 -11.0548 -11.9411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2652000 WRITING COORDINATES TO DCD FILE AT STEP 2652000 WRITING COORDINATES TO RESTART FILE AT STEP 2652000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2652000 FINISHED WRITING RESTART VELOCITIES SMD 2652100 -24.9152 -0.759519 -21.3056 0 -0 11.2946 PRESSURE: 2652100 -11701.7 274.846 -230.399 274.846 -11635.2 103.58 -231.08 107.136 -13752.4 GPRESSURE: 2652100 858.254 374.402 -132.601 81.0217 709.544 263.704 -257.661 161.449 -1434.17 PRESSAVG: 2652100 818.326 -32.1293 89.6147 -32.1293 480.029 140.931 82.3779 143.663 -1286.24 GPRESSAVG: 2652100 818.845 -37.1058 96.2202 -38.8037 489.304 135.719 84.4523 141.019 -1286.86 ENERGY: 2652100 6418.8746 12202.6203 5008.0621 230.7085 -113871.7894 1435.6968 2.5139 0.0000 35595.9018 -52977.4114 311.8692 -88573.3132 -52792.1131 310.7214 -12363.0989 44.5443 455068.6904 4.0374 7.0969 SMD 2652200 -24.6831 -0.582648 -21.5559 0 -0 28.6165 PRESSURE: 2652200 -11889.3 70.4493 -11.3462 70.4493 -12090.2 -180.007 -6.11068 -174.698 -13258 GPRESSURE: 2652200 314.192 136.928 109.185 170.258 174.01 -248.589 7.3261 -172.308 -1161.23 PRESSAVG: 2652200 685.67 -44.393 52.8554 -44.393 565.165 73.1542 56.7385 79.5324 -1276.98 GPRESSAVG: 2652200 680.608 -37.006 39.262 -34.6639 564.376 82.8054 59.6494 78.9719 -1273.82 ENERGY: 2652200 6432.2256 12325.9583 5025.0289 253.1400 -113561.2733 1199.7911 2.3789 0.0000 35268.7017 -53054.0489 309.0024 -88322.7506 -52864.5340 309.7630 -12412.4839 -224.3422 455081.2539 -8.7157 -9.6111 LDB: ============= START OF LOAD BALANCING ============== 61748.9 LDB: ============== END OF LOAD BALANCING =============== 61748.9 SMD 2652300 -24.8327 -0.733537 -21.5486 0 -0 28.0414 PRESSURE: 2652300 -11154.5 -178.525 243.431 -178.525 -11335.2 419.868 244.883 425.355 -13340.9 GPRESSURE: 2652300 774.142 -100.761 243.459 29.7357 902.81 189.693 70.2731 216.288 -1298.49 PRESSAVG: 2652300 661.869 -79.5639 -4.46786 -79.5639 598.668 83.4755 -1.47097 87.2325 -1235.22 GPRESSAVG: 2652300 665.349 -82.4815 10.1067 -82.4196 588.518 79.5577 -4.26534 85.9262 -1241.72 ENERGY: 2652300 6465.2674 12274.8969 5022.2056 246.3117 -113580.3214 1213.0052 2.1655 0.0000 35365.7746 -52990.6945 309.8529 -88356.4691 -52800.6841 309.9388 -11943.5311 126.1549 454849.6201 8.4379 4.0498 LDB: ============= START OF LOAD BALANCING ============== 61751.2 LDB: TIME 61751.2 LOAD: AVG 1.54476 MAX 1.5777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26132 LDB: TIME 61751.2 LOAD: AVG 1.54476 MAX 1.5777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26132 LDB: ============== END OF LOAD BALANCING =============== 61751.2 SMD 2652400 -24.8038 -1.37851 -21.5745 0 -0 29.7695 PRESSURE: 2652400 -11658.1 -179.898 217.543 -179.898 -11819.1 59.7711 217.572 58.1447 -13841.1 GPRESSURE: 2652400 383.476 -259.363 290.698 -139.991 441.939 -103.428 210.488 42.7129 -1771.94 PRESSAVG: 2652400 738.123 -42.4408 69.9993 -42.4408 680.98 110.59 72.9089 112.921 -1399.79 GPRESSAVG: 2652400 740.674 -38.0072 63.3979 -51.3064 687.832 108.905 68.5591 118.288 -1395.65 ENERGY: 2652400 6422.8253 12298.4674 5012.3339 252.4565 -113340.9687 1034.7826 1.8353 0.0000 35300.0749 -53018.1928 309.2773 -88318.2676 -52826.8564 310.4640 -12439.4523 -315.5078 456494.3451 6.4394 10.9516 SMD 2652500 -25.3425 -0.768313 -21.2879 0 -0 9.78806 PRESSURE: 2652500 -11430.3 -365.187 -4.02964 -365.187 -11403.6 107.369 6.35687 109.123 -13713.1 GPRESSURE: 2652500 679.063 -207.387 209.605 -103.273 591.469 49.5406 248.336 92.5504 -1562.17 PRESSAVG: 2652500 652.541 -19.7012 56.3223 -19.7012 706.831 66.4484 60.3274 69.4738 -1362.3 GPRESSAVG: 2652500 656.341 -32.2283 62.6458 -4.14003 699.439 63.772 57.3762 66.9412 -1360.33 ENERGY: 2652500 6432.3521 12224.3808 5034.4832 251.8065 -113447.7469 1241.6795 1.9873 0.0000 35379.5012 -52881.5563 309.9732 -88261.0575 -52688.0929 310.4434 -12182.3290 -97.2120 456982.3359 -0.9759 -1.5174 SMD 2652600 -24.8475 -0.914558 -21.4829 0 -0 23.2672 PRESSURE: 2652600 -11732.9 184.452 -322.72 184.452 -11885.9 421.33 -313.022 424.769 -13809.6 GPRESSURE: 2652600 616.076 350.407 -282.161 242.853 285.669 121.564 -81.4304 9.08578 -1311.77 PRESSAVG: 2652600 774.708 -76.2504 -44.2013 -76.2504 566.469 12.1045 -34.8308 15.5371 -1326.55 GPRESSAVG: 2652600 767.879 -72.611 -50.1098 -85.8615 567.664 8.06959 -27.213 13.5473 -1321.66 ENERGY: 2652600 6503.5818 12294.3982 4986.5475 247.5862 -113413.1767 1232.0220 2.2350 0.0000 35224.1644 -52922.6416 308.6122 -88146.8060 -52739.7504 310.1741 -12476.1220 -136.6736 456898.0737 4.8751 4.6294 SMD 2652700 -24.8288 -1.29096 -21.3309 0 -0 12.6394 PRESSURE: 2652700 -12039.3 -179.904 -93.8552 -179.904 -11590.9 478.412 -86.7717 474.895 -13822.7 GPRESSURE: 2652700 447.376 -56.5756 120.227 -23.6211 622.981 256.505 0.850616 120.613 -1283.06 PRESSAVG: 2652700 793.562 -56.5252 -42.3113 -56.5252 559.419 147.129 -33.6221 148.191 -1330.4 GPRESSAVG: 2652700 798.166 -60.8511 -50.3157 -56.0565 556.985 155.718 -24.0261 151.055 -1329 ENERGY: 2652700 6453.3290 12231.2984 4997.4367 251.0853 -113216.8065 1095.1777 1.3357 0.0000 35185.3311 -53001.8127 308.2720 -88187.1438 -52819.3429 309.1207 -12484.2817 -70.8997 456000.5102 7.5264 8.7173 SMD 2652800 -24.3565 -1.29997 -21.2401 0 -0 6.25903 PRESSURE: 2652800 -11417.8 -243.132 -226.838 -243.132 -11238.6 -48.0838 -233.514 -43.6146 -13535.4 GPRESSURE: 2652800 862.468 -92.3838 -132.022 -146.916 750.92 -66.5482 -170.651 38.405 -1232.35 PRESSAVG: 2652800 683.361 -10.9196 -33.0782 -10.9196 571.372 118.655 -29.9621 116.152 -1343.56 GPRESSAVG: 2652800 686.763 -3.54981 -25.9776 -11.7195 579.808 115.894 -36.6133 113.94 -1359.67 ENERGY: 2652800 6464.5233 12205.6159 4964.9492 258.4505 -113482.8627 1303.7262 1.6934 0.0000 35246.3234 -53037.5808 308.8064 -88283.9042 -52852.9063 309.5382 -12063.9128 127.0129 454707.0015 -29.6104 -31.0329 SMD 2652900 -24.9182 -1.12194 -21.4339 0 -0 19.6584 PRESSURE: 2652900 -11596.7 -32.2529 -107.909 -32.2529 -11454.9 147.683 -113.636 148.699 -13662.1 GPRESSURE: 2652900 914.74 75.6859 -193.907 -49.7594 784.843 132.67 -157.675 99.0856 -1210.18 PRESSAVG: 2652900 677.92 -65.5922 7.60191 -65.5922 625.836 57.6392 2.73144 57.9087 -1362.52 GPRESSAVG: 2652900 668.345 -73.1038 11.6958 -53.9696 624.59 59.3552 1.68529 61.8216 -1354.65 ENERGY: 2652900 6391.9676 12337.7449 5038.7817 255.6066 -113517.4118 1249.7655 3.9333 0.0000 35172.0303 -53067.5819 308.1555 -88239.6121 -52881.9321 310.0727 -12237.9169 163.1335 454180.0603 -19.5881 -20.5702 SMD 2653000 -24.8966 -1.35243 -21.3161 0 -0 11.4024 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2653000 -11450.6 -426.034 157.234 -426.034 -11828 -77.6667 163.432 -80.8463 -13082.9 GPRESSURE: 2653000 695.758 -270.065 137.225 -216.621 549.683 -9.86103 123.714 -36.8517 -1142.61 PRESSAVG: 2653000 693.825 -55.9296 -25.5709 -55.9296 465.481 15.4288 -27.862 18.2981 -1147.77 GPRESSAVG: 2653000 694.486 -48.4898 -35.1744 -63.1052 471.391 5.10622 -28.1981 28.0524 -1153.67 TIMING: 2653000 CPU: 61723.1, 0.0232599/step Wall: 61723.1, 0.0232599/step, 21.6252 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2653000 6335.0120 12174.3393 5058.1489 238.7213 -113074.3564 1137.1542 3.2840 0.0000 35097.1178 -53030.5790 307.4991 -88127.6968 -52843.9118 308.9176 -12120.4729 34.2772 456014.9626 3.8440 4.0694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2653000 WRITING COORDINATES TO DCD FILE AT STEP 2653000 WRITING COORDINATES TO RESTART FILE AT STEP 2653000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2653000 FINISHED WRITING RESTART VELOCITIES SMD 2653100 -24.6226 -1.71684 -21.0011 0 0 -10.5573 PRESSURE: 2653100 -11717.8 -230.07 -302.094 -230.07 -11771.9 246.537 -295.04 243.637 -13193.9 GPRESSURE: 2653100 317.362 -66.1432 -186.003 -12.0837 497.599 258.498 -352.397 183.857 -1401.29 PRESSAVG: 2653100 696.885 -78.686 -14.0163 -78.686 486.146 -10.0211 -4.68127 -12.3895 -1155.64 GPRESSAVG: 2653100 691.634 -79.7058 -3.89714 -89.9032 482.132 4.5382 -9.04298 -12.6414 -1154.41 ENERGY: 2653100 6270.7174 12360.4635 5063.9304 253.7594 -113296.8976 1078.2096 2.6766 0.0000 35176.3597 -53090.7810 308.1934 -88267.1408 -52902.2741 308.8764 -12227.8637 -195.4439 456300.4644 9.1309 6.4518 SMD 2653200 -24.264 -1.61963 -20.9528 0 0 -13.9801 PRESSURE: 2653200 -11916.1 -8.82786 -176.184 -8.82786 -11808.8 127.706 -170.556 117.866 -13049 GPRESSURE: 2653200 407.424 -48.5381 -65.372 45.3908 664.895 292.982 7.60995 -14.292 -967.359 PRESSAVG: 2653200 716.907 -76.7805 -116.501 -76.7805 503.826 90.9248 -112.586 86.344 -1274.27 GPRESSAVG: 2653200 724.747 -76.0218 -115.044 -68.9237 506.472 86.5928 -113.004 76.0112 -1278.29 ENERGY: 2653200 6263.3156 12200.9177 5108.9360 245.6778 -113217.7687 1108.7594 1.5305 0.0000 35259.7264 -53028.9053 308.9238 -88288.6317 -52838.6980 308.1007 -12257.9647 34.9869 455840.0047 -17.8458 -15.6906 SMD 2653300 -24.4998 -1.28097 -20.7601 0 0 -27.4376 PRESSURE: 2653300 -11416.1 -107.93 80.0814 -107.93 -11769.1 246.202 88.3754 240.53 -13394.5 GPRESSURE: 2653300 325.21 40.4006 40.8741 -183.768 -99.0912 190.734 260.179 21.5075 -1439.87 PRESSAVG: 2653300 621.478 14.0862 77.5843 14.0862 542.629 126.046 83.6788 119.947 -1178.95 GPRESSAVG: 2653300 617.767 -1.07695 78.1063 11.1328 532.93 122.008 90.3269 120.726 -1166.37 ENERGY: 2653300 6374.3844 12414.4688 5024.4126 245.6854 -112649.6255 618.4540 1.4539 0.0000 35051.2035 -52919.5628 307.0968 -87970.7663 -52731.1850 308.7605 -12193.2322 -404.5843 457962.0859 -4.9484 -5.2234 SMD 2653400 -24.3745 -1.37053 -21.0407 0 0 -8.01144 PRESSURE: 2653400 -11960.5 37.1743 119.232 37.1743 -11139.6 -211.796 129.591 -225.501 -12859.3 GPRESSURE: 2653400 306.738 1.34948 97.935 69.2134 770.099 -123.013 105.76 8.45861 -820.337 PRESSAVG: 2653400 560.701 35.3584 -18.8971 35.3584 488.541 43.1999 -8.83788 31.5207 -969.949 GPRESSAVG: 2653400 556.99 44.3445 -22.5395 39.2139 491.736 49.2584 -17.6431 38.2553 -972.923 ENERGY: 2653400 6404.9230 12179.4480 4999.0168 249.6840 -113181.5269 1067.3985 2.4069 0.0000 35255.3991 -53023.2506 308.8859 -88278.6497 -52837.5027 308.8478 -11986.4809 85.4998 456398.4433 26.4309 25.2677 SMD 2653500 -24.5318 -1.57408 -21.3107 0 -0 10.6764 PRESSURE: 2653500 -11116.3 -205.71 -370.834 -205.71 -10940.9 -46.5892 -359.337 -53.931 -12895.7 GPRESSURE: 2653500 749.969 -210.781 -266.726 -161.1 786.624 -51.0648 -316.923 -70.7702 -1039.27 PRESSAVG: 2653500 659.569 -30.3817 39.706 -30.3817 566.633 26.9364 50.6936 17.8811 -1231.77 GPRESSAVG: 2653500 660.38 -22.1799 44.9137 -27.1386 574.124 29.2284 64.4174 7.19809 -1232.01 ENERGY: 2653500 6358.3530 12204.2167 5046.8260 247.6595 -113060.9313 952.8805 1.5601 0.0000 35334.1958 -52915.2397 309.5762 -88249.4355 -52731.2002 308.6591 -11650.9657 165.7754 456538.4401 -1.8553 0.8324 SMD 2653600 -24.6504 -1.66313 -21.506 0 -0 24.1782 PRESSURE: 2653600 -11602.8 -282.46 328.516 -282.46 -11489.1 53.1273 337.152 49.2487 -13037.8 GPRESSURE: 2653600 695.786 -39.3562 346.212 -197.434 594.517 125.153 331.436 154.044 -1123.7 PRESSAVG: 2653600 674.182 -38.7928 91.8363 -38.7928 504.835 -73.3246 103.996 -76.9333 -1160.33 GPRESSAVG: 2653600 684.659 -33.5232 89.8678 -36.2038 510.669 -68.9266 89.1855 -75.8315 -1160.25 ENERGY: 2653600 6416.9864 12124.7446 5114.9408 242.0711 -113493.9519 1221.3885 0.6610 0.0000 35425.9344 -52947.2250 310.3800 -88373.1594 -52757.6496 309.6361 -12043.2164 55.5351 454919.8306 6.2306 11.6931 SMD 2653700 -24.4065 -1.34543 -21.7856 0 -0 43.5327 PRESSURE: 2653700 -11929.8 118.475 157.339 118.475 -12384 86.0545 166.348 73.9203 -13838 GPRESSURE: 2653700 387.005 83.2302 409.444 149.661 49.7628 -99.9309 245.405 32.5018 -1475.31 PRESSAVG: 2653700 700.714 -56.1663 40.9926 -56.1663 474.085 -1.87879 51.3834 -10.7216 -1273.07 GPRESSAVG: 2653700 702.935 -62.0609 31.4935 -57.2132 470.073 -3.74622 62.0837 5.23187 -1269.97 ENERGY: 2653700 6393.8925 12264.2010 5041.8092 245.9969 -113218.9929 863.6435 0.7890 0.0000 35444.5211 -52964.1397 310.5428 -88408.6608 -52774.9871 309.9494 -12717.2806 -346.1802 455744.2759 -32.7576 -32.3217 SMD 2653800 -24.2723 -0.996239 -21.6932 0 -0 37.0451 PRESSURE: 2653800 -11795.3 -489.712 -81.9121 -489.712 -11475.3 -170.238 -73.2075 -180.23 -14075.6 GPRESSURE: 2653800 638.254 -229.426 31.8515 -232.443 745.888 -145.161 136.277 -71.8508 -1404.63 PRESSAVG: 2653800 673.371 60.0917 -43.2804 60.0917 577.966 -1.43212 -34.4585 -14.7126 -1289.74 GPRESSAVG: 2653800 668.267 61.2627 -31.9082 49.6914 569.402 -16.2113 -39.8503 -22.5186 -1285.8 ENERGY: 2653800 6461.8888 12365.1323 5043.6088 251.1453 -113437.7173 1106.5139 1.6615 0.0000 35274.2588 -52933.5078 309.0511 -88207.7667 -52748.6352 309.6590 -12448.7460 -6.8300 455376.9153 -12.8019 -16.0435 SMD 2653900 -24.5012 -0.648977 -21.5004 0 -0 23.5779 PRESSURE: 2653900 -12252.6 -51.4063 -381.289 -51.4063 -11683 -16.4245 -365.377 -23.7734 -13607.4 GPRESSURE: 2653900 606.952 32.4938 -226.356 60.8117 525.686 129.872 -307.856 184.832 -1172.73 PRESSAVG: 2653900 718.685 37.6487 21.1989 37.6487 553.181 -51.5632 34.9686 -58.8829 -1252.22 GPRESSAVG: 2653900 717.912 31.3275 9.85556 48.3558 550.286 -44.6092 35.744 -59.1089 -1254.95 ENERGY: 2653900 6455.8325 12200.9336 5047.1990 252.3742 -113218.9529 984.5120 1.1265 0.0000 35324.7959 -52952.1791 309.4939 -88276.9750 -52764.6767 310.0610 -12514.3290 -13.3650 455510.5377 6.5479 4.4152 SMD 2654000 -24.7789 -0.634844 -21.2347 0 -0 5.04985 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2654000 -12104.4 -43.5209 344.075 -43.5209 -11180 205.196 354.582 199.895 -13958.4 GPRESSURE: 2654000 473.949 64.0632 195.476 68.611 776.81 280.61 159.676 300.741 -1436.32 PRESSAVG: 2654000 711.878 29.4849 87.3342 29.4849 581.444 28.0905 100.21 23.731 -1203 GPRESSAVG: 2654000 713.861 28.8388 85.0388 25.462 586.678 27.7977 96.3836 22.5814 -1208.94 TIMING: 2654000 CPU: 61746.4, 0.0232496/step Wall: 61746.4, 0.0232496/step, 21.6092 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2654000 6412.6060 12307.2290 5019.4114 239.2750 -113346.0546 1021.1781 1.4908 0.0000 35415.1943 -52929.6700 310.2859 -88344.8643 -52740.8649 310.3389 -12414.2379 -61.8534 456237.9346 30.1064 30.5321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2654000 WRITING COORDINATES TO DCD FILE AT STEP 2654000 WRITING COORDINATES TO RESTART FILE AT STEP 2654000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2654000 FINISHED WRITING RESTART VELOCITIES SMD 2654100 -24.4304 -1.10583 -20.7491 0 0 -28.7556 PRESSURE: 2654100 -11084.5 208.722 330.556 208.722 -11290.5 230.719 330.639 225.996 -13073.5 GPRESSURE: 2654100 1147.74 207.274 143.935 200.464 645.289 23.744 78.3655 233.415 -932.495 PRESSAVG: 2654100 598.79 -27.8935 189.254 -27.8935 563.569 138.76 194.084 133.532 -1184.05 GPRESSAVG: 2654100 590.085 -19.8567 193.981 -21.1328 560.971 138.748 201.024 133.808 -1180.96 ENERGY: 2654100 6296.7210 12299.4525 5027.4687 257.4679 -113161.4905 977.3000 1.4494 0.0000 35233.5493 -53068.0817 308.6944 -88301.6310 -52878.7262 309.5056 -11816.1572 286.8451 455368.8864 -7.2314 -9.9688 SMD 2654200 -24.518 -1.64077 -20.3149 0 0 -58.9942 PRESSURE: 2654200 -11512.3 -400.268 192.477 -400.268 -11024.6 279.871 188.93 272.855 -12687.7 GPRESSURE: 2654200 760.79 -339.42 116.013 -294.769 885.338 20.9206 118.868 -44.5757 -712.506 PRESSAVG: 2654200 619.164 59.5154 114.308 59.5154 497.366 74.485 106.169 68.1402 -1185.51 GPRESSAVG: 2654200 625.059 54.7232 117.214 53.1932 499.48 64.9799 102.249 76.9028 -1187.27 ENERGY: 2654200 6424.4162 12249.7743 4999.8494 256.6634 -113249.1771 1105.6102 1.0520 0.0000 35140.5019 -53071.3097 307.8792 -88211.8116 -52886.9339 309.4487 -11741.5320 311.2071 455048.9697 -22.9917 -20.9114 SMD 2654300 -24.5242 -2.38307 -20.2585 0 0 -62.9853 PRESSURE: 2654300 -11496.8 -245.081 -330.082 -245.081 -10911.7 460.5 -326.663 447.878 -13934.6 GPRESSURE: 2654300 636.084 -226.202 -82.8406 -34.6789 1085.23 279.127 -125.991 -120.582 -1639.94 PRESSAVG: 2654300 643.618 -23.7799 131.339 -23.7799 508.454 54.5515 129.945 41.5785 -1196.08 GPRESSAVG: 2654300 646.585 -23.3175 143.298 -22.4561 513.105 65.0313 121.067 24.7595 -1194.77 ENERGY: 2654300 6360.0911 12287.3608 5036.7926 249.6600 -113230.0810 988.8700 0.7561 0.0000 35128.4008 -53178.1497 307.7732 -88306.5504 -52991.7868 308.6467 -12114.3782 27.1237 455740.8339 -14.6680 -11.6916 SMD 2654400 -24.6137 -2.8249 -20.4013 0 0 -53.1287 PRESSURE: 2654400 -11169.1 -101.901 -259.988 -101.901 -11544.3 -37.774 -256.511 -52.338 -13578.9 GPRESSURE: 2654400 1075.12 13.6054 75.3077 -0.199723 579.975 -23.0865 23.8005 -97.2062 -1265.4 PRESSAVG: 2654400 636.38 -30.8482 25.8636 -30.8482 712.433 -23.2515 26.8929 -38.1629 -1264.85 GPRESSAVG: 2654400 640.22 -27.5441 15.67 -24.4707 699.875 -16.9952 32.3065 -30.2793 -1264.74 ENERGY: 2654400 6392.2225 12227.7233 5005.5087 265.0896 -113737.8083 1341.6995 2.5437 0.0000 35334.9751 -53168.0459 309.5831 -88503.0211 -52983.9217 309.4160 -12097.4522 129.8975 455943.2549 27.9862 25.1195 SMD 2654500 -24.4386 -2.52496 -20.6185 0 0 -38.1109 PRESSURE: 2654500 -12346 95.3448 380.693 95.3448 -11895.1 -7.68741 392.036 -24.8246 -13140.5 GPRESSURE: 2654500 -38.8757 -83.5348 284.412 44.2822 450.032 215.222 299.551 109.988 -1242.73 PRESSAVG: 2654500 698.275 15.2149 146.053 15.2149 530.737 -76.18 153.012 -89.6359 -1278.76 GPRESSAVG: 2654500 691.928 21.9051 142.719 8.00967 530.429 -77.6773 161.555 -85.1141 -1279.22 ENERGY: 2654500 6412.4258 12258.0348 5011.1886 250.4568 -113346.3066 1100.6229 3.1154 0.0000 35165.6342 -53144.8280 308.0994 -88310.4622 -52956.2245 309.3679 -12460.5232 -277.1905 456797.0927 -16.5814 -18.9558 SMD 2654600 -24.2772 -2.49674 -20.4594 0 0 -49.2319 PRESSURE: 2654600 -11423.3 130.092 13.7318 130.092 -11797.6 -457.143 13.6354 -467.373 -13489.3 GPRESSURE: 2654600 907.712 216.372 -10.6144 124.203 433.315 -247.64 230.156 -191.178 -1259.39 PRESSAVG: 2654600 599.369 118.731 38.161 118.731 575.127 41.4845 44.6035 27.8591 -1217.38 GPRESSAVG: 2654600 595.403 98.8496 31.1061 130.683 586.017 34.574 45.8358 32.1928 -1216.98 ENERGY: 2654600 6386.6419 12261.2042 5042.6368 235.7288 -113633.3044 1427.0135 2.3172 0.0000 35029.8174 -53247.9445 306.9095 -88277.7619 -53063.4422 309.0146 -12236.7561 27.2134 456074.3030 -14.2965 -11.8518 SMD 2654700 -23.9698 -2.65334 -19.8799 0 0 -89.5632 PRESSURE: 2654700 -11173.1 -54.0691 -228.827 -54.0691 -11375 -201.391 -224.729 -213.406 -13303.9 GPRESSURE: 2654700 914.795 78.3112 6.74556 5.67078 547.97 -53.9456 -15.3952 -83.8885 -1125.03 PRESSAVG: 2654700 547.54 6.0754 78.164 6.0754 628.398 -121.636 78.4199 -133.717 -1206.77 GPRESSAVG: 2654700 557.782 17.6007 77.445 -0.433515 618.569 -120.053 76.7101 -150.83 -1211.75 ENERGY: 2654700 6355.3863 12210.6012 4971.4179 257.3216 -113655.0346 1392.6224 2.4583 0.0000 35255.5918 -53209.6352 308.8876 -88465.2270 -53021.3190 308.5910 -11950.6892 112.5798 456684.9704 -10.2776 -11.8007 SMD 2654800 -24.3942 -2.20579 -20.4119 0 0 -52.6709 PRESSURE: 2654800 -11769.1 -104.333 -366.212 -104.333 -11403 -417.073 -369.987 -422.92 -13137.3 GPRESSURE: 2654800 505.666 94.392 -158.991 158.029 665.278 -184.431 -48.3188 -249.561 -1166.96 PRESSAVG: 2654800 648.687 15.2998 105.009 15.2998 511.777 -116.246 107.034 -125.888 -1248.83 GPRESSAVG: 2654800 646.535 12.0751 112.46 23.4201 515.984 -113.248 99.1138 -126.01 -1244.43 ENERGY: 2654800 6439.3986 12206.3433 5023.2515 281.5138 -113338.7660 1136.3440 2.5363 0.0000 35065.0110 -53184.3675 307.2178 -88249.3785 -52997.3723 308.2535 -12103.1205 1.3276 456968.1109 -29.4555 -27.3030 SMD 2654900 -24.8774 -2.14559 -20.7612 0 0 -28.473 PRESSURE: 2654900 -11439 149.664 83.7192 149.664 -11893.8 -223.421 80.9271 -227.033 -13078.3 GPRESSURE: 2654900 652.188 247.57 28.7392 206.677 289.729 -117.123 96.9112 -191.814 -1241.08 PRESSAVG: 2654900 568.199 26.9582 39.3689 26.9582 520.021 -106.07 40.9138 -110.948 -1059.77 GPRESSAVG: 2654900 570.528 34.4226 37.4166 15.6309 518.162 -106.776 39.0827 -101.599 -1061.56 ENERGY: 2654900 6464.1518 12277.9319 5034.1595 266.4716 -113628.0392 1335.4649 1.6484 0.0000 35031.0226 -53217.1885 306.9200 -88248.2112 -53033.5302 308.7000 -12137.0517 -99.7214 456988.7482 9.4817 9.0436 SMD 2655000 -25.0653 -2.46917 -20.539 0 0 -43.9782 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2655000 -11445.1 -381.928 4.25845 -381.928 -11712.8 108.503 4.45181 108.816 -13130.5 GPRESSURE: 2655000 947.396 -205.286 81.3057 -191.965 504.44 -122.92 117.936 -158.231 -1214.07 PRESSAVG: 2655000 722.435 59.0539 96.8436 59.0539 590.807 -104.448 93.7845 -101.364 -1368.51 GPRESSAVG: 2655000 720.186 42.5251 92.0391 60.8013 592.493 -99.6625 91.7363 -114.494 -1364.47 TIMING: 2655000 CPU: 61769.6, 0.0231937/step Wall: 61769.6, 0.0231937/step, 21.5508 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2655000 6391.9984 12229.4453 5087.8226 246.3548 -113488.6957 1150.1563 1.0901 0.0000 35241.5484 -53140.2799 308.7645 -88381.8282 -52957.7289 308.6212 -12096.1374 79.2554 456527.7705 -18.4214 -17.2629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2655000 WRITING COORDINATES TO DCD FILE AT STEP 2655000 WRITING COORDINATES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART VELOCITIES SMD 2655100 -24.7718 -2.66143 -20.4174 0 0 -52.4996 PRESSURE: 2655100 -11320.9 -224.725 224.066 -224.725 -11630.2 -412.053 232.97 -417.539 -13715.9 GPRESSURE: 2655100 903.847 -173.497 253.278 -338.222 673.096 -263.734 244.808 -407.571 -1506.51 PRESSAVG: 2655100 779.967 -17.5551 148.925 -17.5551 560.73 -65.7179 156.162 -71.8606 -1388.49 GPRESSAVG: 2655100 771.255 -8.38804 165.28 -22.8221 563.703 -68.1381 153.213 -64.1112 -1386.25 ENERGY: 2655100 6416.8285 12302.3804 5111.6858 246.6937 -113471.3188 1166.8600 0.7468 0.0000 35061.8114 -53164.3121 307.1898 -88226.1235 -52979.3442 309.5132 -12222.3197 23.4774 455473.1543 -15.9310 -17.0959 SMD 2655200 -24.0676 -2.34241 -20.2566 0 0 -63.7413 PRESSURE: 2655200 -11882.8 35.32 166.321 35.32 -11610.3 -71.4619 164.942 -80.7954 -13699.6 GPRESSURE: 2655200 399.138 -230.393 24.2941 -29.7737 452.397 -37.486 128.348 -149.435 -1674.1 PRESSAVG: 2655200 738.762 -122.953 89.4718 -122.953 534.275 -137.301 90.1843 -147.226 -1168.84 GPRESSAVG: 2655200 738.785 -114.964 73.0426 -126.235 529.271 -137.124 91.1168 -146.685 -1171.73 ENERGY: 2655200 6430.4733 12238.8984 5085.9219 257.5374 -113500.3194 1003.2082 1.2661 0.0000 35335.0338 -53147.9802 309.5836 -88483.0140 -52958.3841 309.1745 -12397.5580 -274.1883 455708.8053 34.7317 32.1072 SMD 2655300 -23.9066 -2.24472 -20.3294 0 0 -58.7536 PRESSURE: 2655300 -11093.6 241.489 38.4513 241.489 -11156.8 -453.499 41.8278 -465.63 -13253.7 GPRESSURE: 2655300 967.286 58.3057 80.554 10.0107 847.26 -110.733 156.82 -253.862 -996.916 PRESSAVG: 2655300 702.702 16.584 160.298 16.584 558.518 -102.215 161.467 -113.084 -1318.17 GPRESSAVG: 2655300 710.227 3.63964 166.417 31.3097 561.603 -109.05 166.768 -106.296 -1321.28 ENERGY: 2655300 6427.2232 12202.5373 5022.8657 240.7757 -113770.1579 1444.4048 1.0045 0.0000 35280.2552 -53151.0913 309.1037 -88431.3465 -52965.8722 309.2687 -11834.6781 272.5435 455389.8787 -18.9841 -16.4833 SMD 2655400 -24.2425 -2.40739 -20.5344 0 0 -44.5798 PRESSURE: 2655400 -10860.8 279.332 303.517 279.332 -11623.9 -408.602 303.906 -424.303 -13604.4 GPRESSURE: 2655400 844.345 -52.0224 140.265 86.8886 637.75 -220.966 121.982 -116.872 -1393.77 PRESSAVG: 2655400 738.842 -4.52777 95.6128 -4.52777 491.16 -80.4248 96.8343 -93.7226 -1230.45 GPRESSAVG: 2655400 728.712 -1.60609 97.7363 -14.444 499.237 -76.7166 105.299 -93.4759 -1223.28 ENERGY: 2655400 6386.1274 12210.5724 5087.6016 248.2730 -113352.8872 1082.0898 0.9024 0.0000 35181.3409 -53155.9797 308.2370 -88337.3206 -52973.6324 309.1629 -12029.7008 29.4406 456029.7652 -0.1480 1.5562 SMD 2655500 -24.2304 -2.58731 -20.1773 0 0 -69.4613 PRESSURE: 2655500 -11294.1 145.965 -28.609 145.965 -11655.7 -614.346 -26.2607 -627.243 -13280 GPRESSURE: 2655500 897.474 175.899 -179.079 61.2642 524.582 -328.256 -121.742 -319.427 -959.118 PRESSAVG: 2655500 687.23 12.4157 47.569 12.4157 519.417 -113.886 46.0434 -125.545 -1275.88 GPRESSAVG: 2655500 691.335 13.2512 40.2264 16.1611 528.063 -112.537 41.6138 -129.268 -1280.49 ENERGY: 2655500 6356.0353 12244.4919 5018.2927 260.7943 -113512.5078 1174.9837 0.6726 0.0000 35272.0065 -53185.2309 309.0314 -88457.2374 -53005.9979 308.8506 -12076.6043 154.3127 454912.9964 -23.0786 -20.3651 SMD 2655600 -24.093 -2.65474 -19.9856 0 0 -82.8462 PRESSURE: 2655600 -11694 -98.9539 193.684 -98.9539 -11862.1 -243.525 194.592 -252.234 -12968.9 GPRESSURE: 2655600 464.081 -24.6297 59.2579 -20.8165 594.49 -186.69 97.0583 53.4831 -850.848 PRESSAVG: 2655600 793.607 -49.5728 14.2012 -49.5728 506.221 -75.3565 18.69 -88.4889 -1197.46 GPRESSAVG: 2655600 794.291 -45.6329 10.3392 -41.9231 495.95 -82.1418 24.607 -73.8839 -1193.32 ENERGY: 2655600 6353.8843 12222.5811 5094.7356 251.4277 -113451.7425 1023.8753 1.1890 0.0000 35324.6834 -53179.3662 309.4929 -88504.0496 -52988.3708 309.3161 -12174.9885 69.2411 455931.4382 34.1212 32.3087 SMD 2655700 -24.5119 -2.44882 -20.09 0 0 -75.664 PRESSURE: 2655700 -11494.2 -16.7969 96.5977 -16.7969 -12283.6 -60.3962 101.83 -62.4633 -13732.1 GPRESSURE: 2655700 564.491 22.8709 3.41536 -57.717 217.36 -16.0067 139.686 -120.089 -1393.48 PRESSAVG: 2655700 738.085 -87.0663 213.612 -87.0663 476.629 -11.678 217.569 -11.9488 -1164.2 GPRESSAVG: 2655700 739.086 -93.6585 225.662 -91.4715 475.259 -5.76219 211.844 -27.7027 -1165.65 ENERGY: 2655700 6419.4597 12232.9902 5078.2579 252.0460 -113759.3627 1246.8766 0.4653 0.0000 35367.2388 -53162.0284 309.8657 -88529.2672 -52978.6987 309.9907 -12503.2953 -203.8766 455938.6998 16.8393 16.2320 SMD 2655800 -24.5892 -2.14062 -20.758 0 0 -29.3228 PRESSURE: 2655800 -11495.2 261.363 774.202 261.363 -12051.4 178.836 780.327 177.756 -12824.7 GPRESSURE: 2655800 823.435 137.582 495.452 139.261 360.199 183.475 557.163 176.984 -828.566 PRESSAVG: 2655800 746.265 -37.9985 43.0333 -37.9985 536.043 4.86341 48.9091 1.99886 -1268.15 GPRESSAVG: 2655800 746.713 -36.689 35.4346 -36.1288 524.688 -2.00299 48.2179 -3.51956 -1265.47 ENERGY: 2655800 6388.7090 12227.6182 5030.0540 251.1853 -113624.8709 1193.0428 0.5424 0.0000 35253.6955 -53280.0237 308.8710 -88533.7192 -53093.8766 309.7105 -12123.7691 118.3558 456040.8997 4.7200 1.9770 SMD 2655900 -24.0388 -2.18842 -20.4323 0 0 -52.0205 PRESSURE: 2655900 -11743.5 -145.36 304.33 -145.36 -11419.9 250.713 319.204 246.279 -13682.7 GPRESSURE: 2655900 655.993 20.827 285.318 128.209 720.551 4.54657 420.589 118.842 -1515.93 PRESSAVG: 2655900 608.593 -51.5293 168.66 -51.5293 590.895 70.0892 183.944 68.6017 -1240.22 GPRESSAVG: 2655900 613.834 -46.5749 168.079 -62.5126 596.759 79.5154 190.107 82.9145 -1251.09 ENERGY: 2655900 6374.0000 12251.6462 5035.0724 261.0872 -113469.3668 1255.0235 0.7281 0.0000 35084.7675 -53207.0419 307.3909 -88291.8094 -53017.8929 308.4197 -12282.0279 -46.4627 455450.7161 -13.5781 -13.4977 SMD 2656000 -24.2273 -2.75165 -20.4487 0 0 -50.9518 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2656000 -11081.8 -180.312 256.722 -180.312 -11153.2 189.053 265.713 189.277 -13045.2 GPRESSURE: 2656000 1158.61 22.1929 314.197 99.1688 935.804 75.4824 168.099 79.4311 -1104.26 PRESSAVG: 2656000 747.694 -21.5742 179.041 -21.5742 613.6 43.7263 185.635 43.7172 -1332.32 GPRESSAVG: 2656000 745.714 -22.4308 178.972 -11.4452 618.05 32.8687 181.439 37.7358 -1328.67 TIMING: 2656000 CPU: 61792.7, 0.0230857/step Wall: 61792.7, 0.0230857/step, 21.4441 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2656000 6249.6933 12418.8707 5005.8871 252.7736 -113584.3397 1284.1183 2.2106 0.0000 35246.9035 -53123.8826 308.8114 -88370.7861 -52944.0402 309.2169 -11760.0669 330.0506 454680.7535 9.6573 11.6998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2656000 WRITING COORDINATES TO DCD FILE AT STEP 2656000 WRITING COORDINATES TO RESTART FILE AT STEP 2656000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2656000 FINISHED WRITING RESTART VELOCITIES SMD 2656100 -24.9301 -2.50318 -21.4088 0 -0 15.6895 PRESSURE: 2656100 -11368.4 -210.546 88.3908 -210.546 -11548.3 128.296 104.645 129.473 -12753.9 GPRESSURE: 2656100 1073.91 164.312 225.321 85.5372 771.771 -51.3024 161.196 -81.0268 -720.944 PRESSAVG: 2656100 752.553 -100.599 50.1081 -100.599 536.984 173.363 61.7016 175.702 -1290.55 GPRESSAVG: 2656100 750.383 -94.9868 56.8807 -95.8634 529.03 177.356 56.5929 165.836 -1284.11 ENERGY: 2656100 6326.0402 12225.4148 5026.9136 262.3926 -113300.9770 1197.0316 1.7964 0.0000 35227.4759 -53033.9120 308.6412 -88261.3879 -52849.3766 309.0766 -11890.1864 374.9119 455210.0649 -0.3389 -1.5658 SMD 2656200 -25.2662 -2.73938 -21.5864 0 -0 27.9574 PRESSURE: 2656200 -11324.8 -15.5411 -13.2664 -15.5411 -12158.8 48.9287 -19.0379 42.784 -13369.8 GPRESSURE: 2656200 698.645 -52.1973 -107.964 -33.2159 395.666 120.328 134.55 177.855 -1228.77 PRESSAVG: 2656200 743.58 13.2801 134.594 13.2801 446.589 94.8429 138.791 93.4791 -1168.89 GPRESSAVG: 2656200 733.104 6.83937 128.441 -3.1282 454.969 94.9527 136.936 110.151 -1170 ENERGY: 2656200 6303.3251 12392.8419 5031.8351 251.8872 -113433.7200 1046.2849 1.2433 0.0000 35378.2698 -53028.0328 309.9624 -88406.3025 -52841.7108 310.4638 -12284.4260 -44.8198 455120.7202 7.0914 6.0230 LDB: ============= START OF LOAD BALANCING ============== 61841.7 LDB: ============== END OF LOAD BALANCING =============== 61841.7 SMD 2656300 -25.1742 -3.07774 -21.4916 0 -0 21.3043 PRESSURE: 2656300 -11568.5 112.576 -203.715 112.576 -11929.8 107.831 -201.811 104.678 -13231.1 GPRESSURE: 2656300 532.976 -128.327 24.1859 84.149 138.4 55.5144 -122.092 106.016 -1174.16 PRESSAVG: 2656300 818.439 -28.0622 48.2395 -28.0622 418.923 97.3572 41.8233 92.7469 -1188.55 GPRESSAVG: 2656300 826.209 -24.6429 52.1804 -17.5489 414.655 92.8751 47.7386 85.1503 -1189.79 ENERGY: 2656300 6392.0527 12171.4491 4992.1699 253.1284 -113512.0689 1224.1642 1.7949 0.0000 35449.3420 -53027.9678 310.5851 -88477.3098 -52846.7255 309.9817 -12243.1279 -167.5954 455620.3735 16.2713 17.0231 LDB: ============= START OF LOAD BALANCING ============== 61844.1 LDB: TIME 61844.1 LOAD: AVG 1.54095 MAX 1.58121 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25729 LDB: TIME 61844.1 LOAD: AVG 1.54095 MAX 1.58121 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25729 LDB: ============== END OF LOAD BALANCING =============== 61844.1 SMD 2656400 -24.7195 -3.01375 -21.3629 0 -0 12.2895 PRESSURE: 2656400 -11851.5 -117.884 -459.185 -117.884 -11402.3 27.6151 -449.022 16.4259 -13657.7 GPRESSURE: 2656400 661.123 -5.73818 -340.726 -112.884 500.713 -44.2193 -358.678 85.7379 -1382.59 PRESSAVG: 2656400 834.617 -43.9711 24.7174 -43.9711 419.341 -30.5339 34.4264 -37.197 -1245.86 GPRESSAVG: 2656400 836.174 -42.8748 23.1048 -48.2365 424.875 -24.2544 26.9539 -48.8914 -1245.39 ENERGY: 2656400 6511.1379 12288.0897 5062.0386 247.4365 -113317.9137 1095.3328 2.9954 0.0000 35160.8833 -52949.9994 308.0578 -88110.8826 -52764.0444 309.0308 -12303.8414 -73.5844 456245.8623 2.6995 5.2195 SMD 2656500 -24.562 -2.92442 -21.0193 0 0 -11.6539 PRESSURE: 2656500 -11833.1 -162.403 220.682 -162.403 -11537.4 -99.4635 219.549 -118.75 -13677.4 GPRESSURE: 2656500 745.098 18.0884 -52.4841 -90.8182 499.823 5.39658 196.108 39.1681 -1320.66 PRESSAVG: 2656500 816.307 -82.9517 -23.2235 -82.9517 528.912 -61.3268 -20.0465 -74.9897 -1354.94 GPRESSAVG: 2656500 814.066 -98.4099 -24.7275 -74.0628 522.952 -62.1472 -18.3688 -69.0757 -1348.26 ENERGY: 2656500 6318.9193 12307.5009 5041.1189 251.3598 -113379.2312 1082.5839 3.2273 0.0000 35387.7061 -52986.8149 310.0451 -88374.5211 -52791.8440 309.4667 -12349.3285 -25.2462 455762.7933 -3.2415 -3.7475 SMD 2656600 -24.2401 -2.52867 -20.5605 0 0 -43.5993 PRESSURE: 2656600 -11459.3 -64.3428 -171.21 -64.3428 -11652.2 -23.1687 -177.611 -40.0461 -13306.3 GPRESSURE: 2656600 787.412 10.3194 -230.436 49.2004 264.875 -58.4786 -141.753 88.0482 -1293.83 PRESSAVG: 2656600 826.356 3.98794 -21.4799 3.98794 546.063 -14.6679 -23.8244 -33.7173 -1236.08 GPRESSAVG: 2656600 827.041 20.5165 -14.2782 -6.04041 547.512 -1.09807 -20.7871 -42.0528 -1246.67 ENERGY: 2656600 6297.3685 12153.4507 5069.7622 235.0049 -113272.9232 1048.3865 2.9957 0.0000 35546.7513 -52919.2034 311.4385 -88465.9548 -52726.7798 310.2402 -12139.2850 -80.5129 456445.8500 45.4453 42.6270 SMD 2656700 -23.8638 -2.37408 -20.3406 0 0 -58.9457 PRESSURE: 2656700 -11182.5 -108.926 -65.0889 -108.926 -11549.3 294.992 -64.9466 277.771 -13644.6 GPRESSURE: 2656700 932.951 -98.6374 123.693 -58.6591 679.825 97.9896 79.0406 246.416 -1365.54 PRESSAVG: 2656700 832.734 -6.07835 1.29307 -6.07835 485.771 30.7888 -1.49791 15.1919 -1266.46 GPRESSAVG: 2656700 822.711 -14.9539 4.89485 -3.92977 489.284 27.9937 -4.37084 16.4757 -1260.01 ENERGY: 2656700 6427.0736 12173.6593 5078.0734 269.8367 -113380.5057 1219.4842 2.8857 0.0000 35292.4727 -52917.0201 309.2107 -88209.4928 -52734.6496 309.4729 -12125.4536 82.4124 454916.2195 17.3491 17.3276 SMD 2656800 -24.4047 -2.47518 -20.287 0 0 -62.7412 PRESSURE: 2656800 -11053.3 213.462 -39.4997 213.462 -11659.5 98.6189 -29.3232 88.3648 -13323.6 GPRESSURE: 2656800 1001.72 142.464 123.038 77.9002 483.215 52.0511 128.026 209.721 -1146.26 PRESSAVG: 2656800 773.627 16.3412 -22.6535 16.3412 629.118 106.128 -17.4498 91.5459 -1361.91 GPRESSAVG: 2656800 776.197 15.5047 -13.1343 22.1829 627.198 99.7343 -19.3791 97.9303 -1361.99 ENERGY: 2656800 6340.9339 12260.0637 5034.4346 255.9455 -113083.1163 1119.7570 2.6119 0.0000 35163.9692 -52905.4004 308.0848 -88069.3697 -52724.2388 309.8070 -12012.1094 112.8914 456232.6488 13.6105 13.8016 SMD 2656900 -24.505 -2.60011 -20.1584 0 0 -71.7407 PRESSURE: 2656900 -10601.4 -145.45 -15.8366 -145.45 -11372.1 -314.073 -7.85889 -331.956 -13201 GPRESSURE: 2656900 1212.06 -249.175 -198.971 -190.258 291.233 -52.9635 -87.4573 109.866 -1081.23 PRESSAVG: 2656900 727.058 -56.7252 15.781 -56.7252 458.488 57.7754 24.565 42.8192 -1203.31 GPRESSAVG: 2656900 732.239 -52.9371 -2.22698 -57.4253 452.868 63.0679 30.5206 39.1132 -1202.66 ENERGY: 2656900 6372.9335 12364.9857 5038.1609 257.0044 -113566.6605 1347.0877 2.8449 0.0000 35298.5382 -52885.1052 309.2638 -88183.6434 -52709.9617 309.2846 -11724.8062 140.6863 455658.2978 -5.9200 -5.8523 SMD 2657000 -24.6358 -2.32323 -20.2553 0 0 -65.0806 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2657000 -11617.6 69.9693 148.373 69.9693 -12244 64.245 152.783 58.8452 -13899 GPRESSURE: 2657000 581.352 -96.6334 78.4862 9.15258 -16.5361 314.502 59.6632 174.344 -1702.87 PRESSAVG: 2657000 855.104 38.187 7.88167 38.187 566.015 51.6994 15.0603 42.3433 -1346.45 GPRESSAVG: 2657000 867.447 43.7327 1.89039 26.6224 570.239 46.0418 27.0857 40.8352 -1338.09 TIMING: 2657000 CPU: 61816, 0.0232909/step Wall: 61816, 0.0232909/step, 21.6282 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2657000 6437.7704 12309.3116 5018.2832 238.4538 -113369.2802 1204.7051 1.1243 0.0000 35281.1522 -52878.4797 309.1115 -88159.6319 -52699.8486 310.0084 -12586.8428 -379.3512 455815.9837 24.8911 33.1979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2657000 WRITING COORDINATES TO DCD FILE AT STEP 2657000 WRITING COORDINATES TO RESTART FILE AT STEP 2657000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2657000 FINISHED WRITING RESTART VELOCITIES SMD 2657100 -24.6525 -2.85922 -20.4875 0 0 -49.0175 PRESSURE: 2657100 -11474.2 97.8293 5.93555 97.8293 -11950.3 322.141 6.44586 303.489 -13656 GPRESSURE: 2657100 857.401 134.523 -63.1348 306.693 288.515 85.6107 50.6306 60.3967 -1384.12 PRESSAVG: 2657100 860.29 71.8699 -19.6604 71.8699 456.284 114.684 -15.5405 104.33 -1359.64 GPRESSAVG: 2657100 855 60.4276 -8.82618 74.6783 462.793 112.671 -29.7239 108.749 -1369.82 ENERGY: 2657100 6380.1536 12375.7396 5037.1114 277.6499 -113423.9951 1192.1666 2.2158 0.0000 35153.1690 -53005.7892 307.9902 -88158.9582 -52829.7503 309.7117 -12360.1704 -79.4010 455613.3816 -14.3539 -17.3416 SMD 2657200 -24.2917 -2.78541 -20.8896 0 0 -21.1527 PRESSURE: 2657200 -11807.4 -132.689 312.064 -132.689 -11827.8 495.281 296.755 480.672 -13450.2 GPRESSURE: 2657200 775.823 -99.5581 224.054 16.997 522.843 178.442 186.431 144.013 -1109.77 PRESSAVG: 2657200 770.464 156.379 16.7916 156.379 468.364 27.0278 8.36841 11.5622 -1217.78 GPRESSAVG: 2657200 764.675 155.844 3.55836 157.884 466.305 23.3943 16.1444 19.1368 -1219.1 ENERGY: 2657200 6364.0359 12309.3458 5003.7331 257.4448 -113442.7728 1193.0662 1.9983 0.0000 35253.5877 -53059.5609 308.8700 -88313.1486 -52883.8374 309.3783 -12361.7869 62.9638 455710.5136 7.0163 3.9582 SMD 2657300 -23.7669 -2.77315 -20.7944 0 0 -27.8339 PRESSURE: 2657300 -11927.9 -83.9778 37.5015 -83.9778 -11911.8 209.309 26.4865 195.055 -13370.1 GPRESSURE: 2657300 694.932 20.814 60.6984 150.946 447.352 228.76 -69.5199 129.612 -1272.46 PRESSAVG: 2657300 811.359 95.9112 -55.6735 95.9112 419.232 74.532 -64.0347 58.2032 -1182.81 GPRESSAVG: 2657300 820.266 104.301 -47.776 94.8509 419.697 83.495 -76.4171 61.8768 -1191.07 ENERGY: 2657300 6403.3528 12203.1447 5057.4575 250.8271 -113629.2200 1517.6674 1.5425 0.0000 35091.3309 -53103.8972 307.4484 -88195.2281 -52916.6635 308.8225 -12403.2628 -43.3905 456417.0864 15.9255 16.2962 SMD 2657400 -23.9618 -2.84681 -20.477 0 0 -49.9551 PRESSURE: 2657400 -11332.8 -123.746 105.528 -123.746 -12007.3 -50.1575 99.209 -61.9769 -13197.7 GPRESSURE: 2657400 824.784 177.254 28.0782 -46.6783 330.445 0.440875 55.8434 51.2611 -884 PRESSAVG: 2657400 764.586 48.0509 107.69 48.0509 482.267 67.0772 97.7987 55.3977 -1258.6 GPRESSAVG: 2657400 748.068 34.3949 109.56 48.1269 485.234 59.7457 101.021 44.3157 -1256.95 ENERGY: 2657400 6403.4883 12358.3069 4997.0123 258.0202 -113479.8728 1148.7620 0.5458 0.0000 35120.2841 -53193.4533 307.7021 -88313.7374 -53010.6131 309.1376 -12179.3040 90.4100 456035.6882 -3.9146 -7.8834 SMD 2657500 -23.6351 -2.43735 -20.5845 0 0 -42.5578 PRESSURE: 2657500 -11893.6 322.589 310.185 322.589 -11773.5 -158.78 309.493 -165.337 -13659.6 GPRESSURE: 2657500 221.933 109.547 94.0897 346.139 227.143 -24.3357 -5.70528 -7.92441 -1432.23 PRESSAVG: 2657500 762.634 113.153 106.711 113.153 463.896 -33.4247 109.787 -44.2004 -1274.71 GPRESSAVG: 2657500 767.564 110.562 106.354 116.216 452.192 -32.7414 106.103 -36.3323 -1273.46 ENERGY: 2657500 6338.2820 12255.9157 5009.3931 255.8928 -113231.8257 980.3638 0.1734 0.0000 35159.3712 -53232.4337 308.0445 -88391.8048 -53043.4604 308.2538 -12442.2512 -327.7171 456701.7104 -16.0594 -17.9023 SMD 2657600 -23.7577 -2.65817 -20.5833 0 0 -42.712 PRESSURE: 2657600 -11487.9 395.795 -77.8288 395.795 -11724.3 -51.6833 -88.2206 -56.3208 -13458.5 GPRESSURE: 2657600 615.795 234.468 -229.737 177.143 502.512 129.068 -59.3136 48.3885 -1383.29 PRESSAVG: 2657600 696.738 117.189 90.2051 117.189 473.12 -35.845 85.5426 -43.0793 -1130.83 GPRESSAVG: 2657600 701.655 127.286 88.0479 118.029 475.844 -35.5462 94.3832 -46.1714 -1126.95 ENERGY: 2657600 6338.5502 12222.4089 4978.3162 249.3205 -113604.4079 1228.3115 0.6081 0.0000 35280.6367 -53306.2558 309.1070 -88586.8925 -53122.6703 308.4164 -12223.5629 -88.3274 455539.3385 13.0085 16.8505 SMD 2657700 -23.9296 -2.38286 -21.0504 0 0 -10.3225 PRESSURE: 2657700 -10961.5 158.666 -23.9618 158.666 -11296.4 -426.119 -23.8897 -428.172 -13009.6 GPRESSURE: 2657700 1111.58 10.3448 80.8815 68.738 753.791 -215.058 34.157 -183.227 -956.228 PRESSAVG: 2657700 782.137 126.928 -18.1711 126.928 429.738 -51.6142 -23.9634 -53.794 -1276.13 GPRESSAVG: 2657700 779.411 131.855 -15.9514 111.399 438.295 -40.0182 -16.5351 -52.6829 -1274.77 ENERGY: 2657700 6280.7082 12301.7375 5044.6854 233.4198 -113671.1031 1309.7761 1.4963 0.0000 35178.3676 -53320.9122 308.2110 -88499.2797 -53133.6296 308.1328 -11755.8184 303.0479 455633.8486 -21.4181 -19.0219 SMD 2657800 -23.6616 -2.58932 -20.6822 0 0 -35.9737 PRESSURE: 2657800 -11396 205.424 77.8167 205.424 -11287.4 -28.9237 68.3698 -27.4491 -13228.5 GPRESSURE: 2657800 831.955 308.918 117.904 167.369 679.445 -43.1873 89.6577 98.8192 -1201.59 PRESSAVG: 2657800 703.817 170.935 85.5812 170.935 510.874 -22.9867 82.7122 -21.7164 -1264.78 GPRESSAVG: 2657800 708.669 157.316 92.5848 184.874 503.206 -34.769 73.6396 -17.6397 -1271.25 ENERGY: 2657800 6286.8850 12354.7532 4996.8388 256.1882 -113470.0274 1160.1643 1.4123 0.0000 35103.5857 -53310.1997 307.5558 -88413.7854 -53123.7382 307.8330 -11970.6139 103.2685 456171.4419 -16.6972 -19.7919 SMD 2657900 -23.675 -2.71902 -20.6527 0 0 -38.098 PRESSURE: 2657900 -11623.6 -84.7345 -45.0622 -84.7345 -12269 -5.45695 -39.337 -13.1926 -13360.8 GPRESSURE: 2657900 482.765 -71.8482 -49.1882 -61.6239 -269.343 29.0608 -69.5555 -47.4569 -1334.13 PRESSAVG: 2657900 801.447 154.894 88.6934 154.894 515.898 -1.72977 86.29 -7.46725 -1284.43 GPRESSAVG: 2657900 793.623 165.125 77.3351 156.364 513.074 1.62802 91.6453 -10.8264 -1271.24 ENERGY: 2657900 6371.7360 12260.0988 5004.7774 249.4829 -113160.1425 984.5788 1.5046 0.0000 34972.6030 -53315.3610 306.4082 -88287.9640 -53129.5438 307.7497 -12417.7959 -373.5684 457019.4702 10.9717 11.8205 SMD 2658000 -23.9468 -2.49989 -21.0406 0 0 -11.2147 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2658000 -11292 411.096 -54.2418 411.096 -11256 -306.455 -46.0933 -304.165 -12762 GPRESSURE: 2658000 963.652 290.7 77.009 140.267 750.715 -48.504 170.407 -250.497 -408.839 PRESSAVG: 2658000 908.111 59.3788 45.8299 59.3788 420.65 -24.2997 51.3286 -28.654 -1276.68 GPRESSAVG: 2658000 916.603 59.0227 52.6335 53.7951 426.102 -27.0968 45.5571 -26.6403 -1287.11 TIMING: 2658000 CPU: 61839.2, 0.0231882/step Wall: 61839.2, 0.0231882/step, 21.5264 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2658000 6399.1994 12211.5010 5049.1431 248.8191 -113792.5200 1423.6347 1.8376 0.0000 35215.9583 -53242.4268 308.5403 -88458.3851 -53055.2558 308.3719 -11770.0030 435.1762 456048.5812 17.3619 18.5320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2658000 WRITING COORDINATES TO DCD FILE AT STEP 2658000 WRITING COORDINATES TO RESTART FILE AT STEP 2658000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2658000 FINISHED WRITING RESTART VELOCITIES SMD 2658100 -23.9392 -2.56123 -20.9737 0 0 -15.9321 PRESSURE: 2658100 -11863.6 110.09 -16.7572 110.09 -12012.6 -126.575 -5.12714 -127.559 -13850.4 GPRESSURE: 2658100 410.679 143.856 66.8812 130.351 127.744 -220.812 -15.9329 136.157 -1643.84 PRESSAVG: 2658100 835.148 102.679 111.434 102.679 438.055 -1.33969 125.277 -0.625844 -1299.06 GPRESSAVG: 2658100 823.578 101.285 111.246 112.593 439.506 5.06908 133.905 -2.81582 -1297.02 ENERGY: 2658100 6378.2931 12067.8509 5000.9628 247.4634 -113491.1208 1108.9487 0.7662 0.0000 35354.3440 -53332.4918 309.7528 -88686.8358 -53141.0078 307.9720 -12575.5311 -368.4729 455818.8839 -8.6205 -11.3121 SMD 2658200 -23.5423 -2.82738 -20.5295 0 0 -46.861 PRESSURE: 2658200 -11253.1 107.373 421.309 107.373 -11585 -339.234 430.024 -331.91 -13361.1 GPRESSURE: 2658200 1002.29 277.179 398.326 184.056 518.276 -65.7523 206.314 26.0443 -1256.34 PRESSAVG: 2658200 816.148 138.518 192.045 138.518 384.078 49.6666 197.211 53.6588 -1206.15 GPRESSAVG: 2658200 825.435 132.204 191.473 133.511 381.074 50.741 185.998 53.0985 -1207.06 ENERGY: 2658200 6346.6375 12242.3072 5047.9147 245.6628 -113726.8221 1449.2977 1.2726 0.0000 35058.7218 -53335.0078 307.1627 -88393.7296 -53143.9964 309.1796 -12066.4095 88.0755 454933.2304 -1.9756 -0.1826 SMD 2658300 -23.547 -2.26609 -20.4113 0 0 -55.1485 PRESSURE: 2658300 -12071 16.4075 187.671 16.4075 -11774.9 175.665 194.805 179.371 -13979.1 GPRESSURE: 2658300 210.413 32.993 265.646 77.4649 495.463 353.186 119.919 394.261 -1611.42 PRESSAVG: 2658300 740.445 82.6511 160.204 82.6511 486.344 135.194 168.133 140.874 -1198.1 GPRESSAVG: 2658300 735.474 89.811 162.28 74.5131 492.483 124.321 165.805 139.565 -1191.61 ENERGY: 2658300 6305.2637 12152.2637 5048.2043 254.6195 -113595.3770 1068.8971 0.6051 0.0000 35389.4464 -53376.0772 310.0603 -88765.5236 -53190.3660 308.6867 -12608.3536 -301.8474 455307.8955 9.5632 12.1147 SMD 2658400 -23.6216 -2.72032 -20.4323 0 0 -53.7534 PRESSURE: 2658400 -11606 352.187 271.25 352.187 -11882 174.231 270.575 168.765 -13508.2 GPRESSURE: 2658400 616.033 223.13 436.917 26.2622 503.149 133.48 253.895 154.994 -1260.11 PRESSAVG: 2658400 714.806 67.9387 97.8961 67.9387 491.124 38.4891 95.0802 34.9113 -1179.96 GPRESSAVG: 2658400 722.581 76.5218 103.929 78.8537 492.689 36.7279 96.6726 31.3446 -1189.4 ENERGY: 2658400 6358.9286 12201.1380 5027.0022 242.3006 -113708.4563 1338.8750 0.5514 0.0000 35071.5967 -53468.0638 307.2755 -88539.6605 -53285.3729 307.9829 -12332.0554 -46.9756 454325.7877 8.6582 8.6218 SMD 2658500 -23.9595 -2.93906 -20.5209 0 0 -47.6721 PRESSURE: 2658500 -11055.9 -199.285 256.929 -199.285 -11875.3 353.46 259.226 343.754 -13350.9 GPRESSURE: 2658500 1396.61 -221.454 242.915 -126.934 801.596 174.065 184.364 119.023 -1007.4 PRESSAVG: 2658500 760.785 94.8167 115.766 94.8167 459.632 96.9599 119.737 92.6513 -1185.98 GPRESSAVG: 2658500 756.84 82.5607 100.799 95.8043 454.756 106.131 117.653 85.3421 -1178.36 ENERGY: 2658500 6375.8892 12130.4159 5043.1313 228.2287 -113770.7136 1434.7813 0.7930 0.0000 35076.3852 -53481.0889 307.3175 -88557.4742 -53295.3064 307.4037 -12094.0379 396.9362 454109.1315 11.4799 11.0776 SMD 2658600 -24.2232 -3.11072 -21.0482 0 0 -11.1026 PRESSURE: 2658600 -11737.7 -288.067 23.8504 -288.067 -11933.7 -255.159 28.1477 -258.667 -13632.5 GPRESSURE: 2658600 768.48 -31.5963 -166.878 -183.234 385.477 -318.238 -253.367 -85.4566 -1380.22 PRESSAVG: 2658600 765.027 21.7337 120.313 21.7337 391.251 -19.4932 122.053 -28.454 -1216.6 GPRESSAVG: 2658600 769.856 29.47 116.849 10.3782 385.655 -23.3215 129.456 -3.7029 -1214.76 ENERGY: 2658600 6500.2143 12176.1238 5050.9247 261.6662 -113498.6757 1254.3860 0.9611 0.0000 34731.9416 -53522.4580 304.2997 -88254.3997 -53349.9880 307.3967 -12434.6173 -75.4199 455382.9540 -20.1066 -19.7501 SMD 2658700 -24.2354 -3.07897 -21.4804 0 -0 18.8572 PRESSURE: 2658700 -12135 -108.007 678.163 -108.007 -12148.8 -63.7025 685.024 -71.1363 -13480.2 GPRESSURE: 2658700 515.175 28.6079 433.441 108.179 246.813 -167.888 581.418 -56.9652 -1307.09 PRESSAVG: 2658700 753.986 73.192 167.707 73.192 473.675 14.8106 176.108 9.37964 -1272.57 GPRESSAVG: 2658700 740.882 70.0167 180.044 78.5602 479.022 22.7067 164.631 -3.68085 -1277.83 ENERGY: 2658700 6384.5748 12250.6440 5056.2241 259.3114 -113627.9971 1186.7548 1.6241 0.0000 35042.6910 -53446.1729 307.0223 -88488.8638 -53269.3035 307.6989 -12587.9954 -181.7012 455793.6044 -14.9693 -19.3078 SMD 2658800 -24.3918 -2.87448 -21.5202 0 -0 21.5507 PRESSURE: 2658800 -11911.8 -45.1669 358.621 -45.1669 -11558.8 -1.02404 354.776 -16.0845 -13165.3 GPRESSURE: 2658800 623.606 -98.6022 245.109 -28.4625 694.174 214.765 404.306 119.904 -1167.33 PRESSAVG: 2658800 643.835 -30.9124 200.107 -30.9124 478.983 52.0608 199.198 40.3784 -1294.75 GPRESSAVG: 2658800 646.568 -17.5887 196.409 -36.1847 473.557 51.6065 208.704 43.7231 -1297.98 ENERGY: 2658800 6331.3291 12307.3390 5061.3637 261.2503 -113508.2685 1057.4972 1.1663 0.0000 35032.6714 -53455.6515 306.9345 -88488.3229 -53272.0941 308.6709 -12211.9651 50.1510 455343.4647 -57.3114 -59.2854 SMD 2658900 -24.8129 -2.61543 -21.62 0 -0 28.4186 PRESSURE: 2658900 -10997.2 204.438 82.0428 204.438 -11784.3 78.6258 91.1824 79.7401 -13150.1 GPRESSURE: 2658900 1083.13 129.859 126.62 172.138 749.721 -40.687 -100.643 145.265 -990.785 PRESSAVG: 2658900 815.248 58.0958 99.2968 58.0958 490.296 -4.03142 99.3478 -12.4173 -1267.32 GPRESSAVG: 2658900 822.868 46.3687 102.434 59.2241 487.115 -4.8747 95.488 -8.65714 -1260.88 ENERGY: 2658900 6330.9140 12216.6277 5027.7139 251.6969 -113701.5087 1212.4719 0.7009 0.0000 35194.3254 -53467.0580 308.3508 -88661.3835 -53286.6436 308.2028 -11977.2302 280.6873 454677.6057 12.7405 16.3691 SMD 2659000 -25.225 -2.87161 -21.325 0 -0 7.85188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2659000 -11267.1 189.846 35.135 189.846 -12492.5 142.696 46.0085 153.438 -13788.7 GPRESSURE: 2659000 912.575 -35.1233 -42.1752 -31.8758 285.591 25.0155 -13.7703 103.713 -1413.41 PRESSAVG: 2659000 813.421 -29.1941 134.739 -29.1941 497.214 92.9029 147.259 95.3612 -1402.47 GPRESSAVG: 2659000 805.122 -31.7776 138.352 -27.619 504.653 86.1129 144.738 87.3881 -1405.82 TIMING: 2659000 CPU: 61862.3, 0.0231948/step Wall: 61862.3, 0.0231948/step, 21.5261 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2659000 6368.3571 12236.5855 5034.4490 249.5772 -113818.9828 1301.7164 0.9178 0.0000 35196.1792 -53431.2006 308.3670 -88627.3798 -53245.3422 308.9510 -12516.0786 -71.7481 454679.6594 -30.6101 -32.0155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2659000 WRITING COORDINATES TO DCD FILE AT STEP 2659000 WRITING COORDINATES TO RESTART FILE AT STEP 2659000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2659000 FINISHED WRITING RESTART VELOCITIES SMD 2659100 -25.713 -3.13624 -21.3093 0 -0 6.69087 PRESSURE: 2659100 -11826.1 256.302 -61.7327 256.302 -11906.4 207.255 -53.6444 228.721 -13744.4 GPRESSURE: 2659100 289.395 32.2066 -24.3961 2.81403 399.571 142.49 81.9353 141.157 -1590.91 PRESSAVG: 2659100 858.057 61.133 24.6178 61.133 589.385 123.458 35.6279 140.856 -1407.89 GPRESSAVG: 2659100 852.15 63.5868 9.65642 60.8424 594.788 126.982 46.5978 144.666 -1398.96 ENERGY: 2659100 6345.7209 12137.9410 5089.9945 245.1183 -113721.2718 1139.8117 1.9105 0.0000 35362.7928 -53397.9821 309.8268 -88760.7749 -53203.7686 308.6927 -12492.2772 -300.6479 455626.7269 13.1826 15.9917 SMD 2659200 -25.9194 -3.23341 -20.9755 0 0 -16.5705 PRESSURE: 2659200 -11360.2 233.229 606.777 233.229 -11567.6 403.849 623.877 414.345 -13436.9 GPRESSURE: 2659200 704.635 82.473 455.328 -4.2397 612.383 328.917 607.236 361.941 -1450.36 PRESSAVG: 2659200 747.194 -30.2905 116.185 -30.2905 507.554 136.111 121.799 151.754 -1224.48 GPRESSAVG: 2659200 762.701 -39.2429 127.042 -23.9984 493.618 127.568 119.795 141.302 -1227.71 ENERGY: 2659200 6331.6145 12251.8659 5052.5204 244.9559 -113591.2788 1115.8260 1.0979 0.0000 35188.8842 -53404.5140 308.3031 -88593.3982 -53213.2730 308.7050 -12121.5686 -44.4478 456015.0111 10.0898 9.5359 SMD 2659300 -26.0536 -3.15471 -21.0727 0 0 -9.88996 PRESSURE: 2659300 -11620.8 -167.458 -185.227 -167.458 -11601.7 142.245 -169.497 151.351 -13109.2 GPRESSURE: 2659300 732.607 -114.717 -104.988 -282.033 761.288 163.893 41.18 112.746 -939.725 PRESSAVG: 2659300 762.379 21.9465 89.0012 21.9465 615.337 153.071 104.962 162.885 -1390.24 GPRESSAVG: 2659300 759.925 30.6514 93.3196 28.3276 614.981 154.438 100.687 171.675 -1392.31 ENERGY: 2659300 6322.1063 12213.3414 5094.5359 262.6531 -113810.8747 1303.4899 0.9924 0.0000 35325.0321 -53288.7235 309.4960 -88613.7556 -53095.9190 308.2479 -12110.5626 184.7234 454621.9794 -4.1751 -5.8020 SMD 2659400 -26.2777 -3.38901 -21.2629 0 -0 3.2586 PRESSURE: 2659400 -11288.6 -120.514 -26.0505 -120.514 -12418.4 292.396 7.56194 296.299 -13348.1 GPRESSURE: 2659400 956.42 49.163 -3.70275 -167.01 200.847 130.328 207.249 217.596 -1030.7 PRESSAVG: 2659400 687.284 39.177 55.8044 39.177 499.658 162.31 81.0984 165.818 -1195.36 GPRESSAVG: 2659400 680.919 44.8824 47.6847 24.9455 500.221 166.113 79.7674 165.569 -1190.75 ENERGY: 2659400 6473.3636 12237.9886 5024.9445 265.9660 -113682.1824 1292.8766 2.5656 0.0000 35057.0063 -53327.4712 307.1477 -88384.4775 -53145.7419 308.5299 -12351.6933 42.1887 455668.4758 -2.8063 -3.2048 SMD 2659500 -26.5646 -3.15897 -21.3196 0 -0 7.13165 PRESSURE: 2659500 -11244.8 -314.27 175.13 -314.27 -11618.9 75.0765 202.136 81.0168 -13148.6 GPRESSURE: 2659500 980.579 -5.77934 168.421 14.9532 566.748 278.009 157.267 214.598 -872.675 PRESSAVG: 2659500 690.413 70.5893 -12.5417 70.5893 582.206 137.615 16.318 144.357 -1224.97 GPRESSAVG: 2659500 686.204 51.897 -16.3211 75.6795 586.93 131.688 5.80417 137.854 -1234.47 ENERGY: 2659500 6350.3224 12170.0655 5053.1246 233.7335 -113681.8756 1271.6936 2.2803 0.0000 35206.0528 -53394.6028 308.4535 -88600.6556 -53212.5787 308.8688 -12004.0742 224.8838 455951.8758 15.8831 12.8866 SMD 2659600 -26.2605 -2.98596 -21.1092 0 0 -7.55957 PRESSURE: 2659600 -11367.7 -37.7667 -10.769 -37.7667 -11915.3 97.2751 13.9419 115.537 -13918.8 GPRESSURE: 2659600 539.046 -48.1444 -101.612 16.089 65.3559 33.0083 247.923 307.638 -1784.81 PRESSAVG: 2659600 806.754 41.7359 82.4271 41.7359 611.464 220.194 109.741 229.195 -1360.11 GPRESSAVG: 2659600 814.232 59.036 91.7624 33.1377 604.887 219.035 120.544 231.786 -1357.16 ENERGY: 2659600 6425.4668 12319.9447 5005.0129 248.6578 -113482.2105 1090.1898 2.0662 0.0000 34990.1362 -53400.7359 306.5618 -88390.8722 -53213.4659 307.9223 -12400.6207 -393.4693 456926.9151 19.3693 20.6538 SMD 2659700 -26.1057 -3.21577 -21.1367 0 0 -5.72017 PRESSURE: 2659700 -11446 -139.989 -27.5026 -139.989 -11789.3 -47.8612 -24.4031 -47.4843 -13504.9 GPRESSURE: 2659700 889 -23.5223 -145.233 -61.9275 519.74 -80.816 135.57 150.349 -1094.8 PRESSAVG: 2659700 744.786 53.5076 51.4245 53.5076 627.562 144.604 62.9095 153.752 -1394.05 GPRESSAVG: 2659700 752.697 48.0648 43.5029 47.2054 632.487 148.603 68.0862 158.225 -1394.75 ENERGY: 2659700 6353.3846 12247.8090 5029.7026 249.4749 -113756.1483 1207.5852 0.3132 0.0000 35204.0971 -53463.7817 308.4364 -88667.8788 -53273.8645 308.6627 -12246.7199 104.6455 455866.9679 -7.2353 -3.1883 SMD 2659800 -25.9792 -3.08277 -21.29 0 -0 4.86446 PRESSURE: 2659800 -11393.8 -46.6934 -183.539 -46.6934 -11385.9 379.528 -177.095 381.377 -13491.4 GPRESSURE: 2659800 773.706 -52.8504 -68.9139 -53.5141 762.858 367.455 -172.34 275.579 -1404.87 PRESSAVG: 2659800 700.492 6.22026 113.279 6.22026 559.21 86.8484 116.845 87.8337 -1259.98 GPRESSAVG: 2659800 692.234 7.58498 116.647 7.23799 564.423 91.6107 105.719 79.9584 -1259.22 ENERGY: 2659800 6326.0155 12191.1286 5032.6839 243.4592 -113577.9088 1278.4354 0.7058 0.0000 35036.9020 -53468.5784 306.9715 -88505.4804 -53281.0635 308.0108 -12090.3614 43.8967 456387.4105 -0.0925 -0.8563 SMD 2659900 -25.8569 -3.20111 -21.4764 0 -0 17.7438 PRESSURE: 2659900 -11742.8 15.177 -9.96009 15.177 -11543.1 37.7497 0.674723 39.475 -13464.7 GPRESSURE: 2659900 679.464 31.312 88.0427 45.2557 663.287 121.566 -40.4932 67.16 -1207.7 PRESSAVG: 2659900 734.972 -19.5886 33.6304 -19.5886 601.03 154.805 45.3487 154.469 -1306 GPRESSAVG: 2659900 740.317 -19.7667 24.556 -7.05318 597.815 146.708 62.3522 159.255 -1305.77 ENERGY: 2659900 6263.1619 12201.0741 5023.7472 252.8674 -113493.8022 1337.5301 0.5994 0.0000 34985.6811 -53429.1411 306.5228 -88414.8221 -53242.3065 307.2620 -12250.2016 45.0153 456042.4514 10.0011 10.7889 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2660000 -25.2308 -3.06931 -21.4993 0 -0 19.2681 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2660000 -12001 83.9435 -72.4718 83.9435 -11323 341.314 -67.4255 335.812 -13716.9 GPRESSURE: 2660000 549.15 44.6781 -44.074 136.536 550.202 194.886 -87.162 303.505 -1276.07 PRESSAVG: 2660000 668.598 -15.9097 83.6264 -15.9097 585.121 54.4767 92.5943 53.7216 -1266.76 GPRESSAVG: 2660000 665.407 -20.9479 95.6671 -7.9612 587.699 58.3176 82.941 46.2974 -1274.16 TIMING: 2660000 CPU: 61885.8, 0.0234402/step Wall: 61885.8, 0.0234402/step, 21.7473 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660000 6374.1007 12180.8423 5005.5506 241.3657 -113718.2828 1313.7679 0.4002 0.0000 35195.6596 -53406.5958 308.3625 -88602.2554 -53219.8690 308.2495 -12346.9666 -58.9072 455539.0463 -4.3476 -7.0195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2660000 WRITING COORDINATES TO DCD FILE AT STEP 2660000 WRITING COORDINATES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART VELOCITIES SMD 2660100 -24.7513 -2.97611 -21.1721 0 0 -3.53712 PRESSURE: 2660100 -11876.4 11.654 -142.388 11.654 -10750.7 65.1372 -135.266 64.2728 -13502.2 GPRESSURE: 2660100 467.42 66.2421 -216.585 13.0833 1060.53 101.011 -172.305 44.7663 -1184.84 PRESSAVG: 2660100 585.715 -31.204 133.575 -31.204 705.376 99.0581 140.022 98.404 -1285.4 GPRESSAVG: 2660100 582.321 -26.0737 126.796 -45.258 694.35 104.626 151.483 102.815 -1282.94 ENERGY: 2660100 6389.4797 12207.9331 5006.5697 247.7747 -113290.4350 1201.4717 0.5083 0.0000 34962.3892 -53274.3086 306.3187 -88236.6979 -53092.1369 308.1763 -12043.1078 114.3715 456760.2339 1.8957 -2.0911 SMD 2660200 -24.5134 -2.69277 -20.9418 0 0 -19.6089 PRESSURE: 2660200 -11564.3 29.2448 -20.8501 29.2448 -11373.3 -101.946 -1.753 -103.364 -13047.1 GPRESSURE: 2660200 818.541 70.1064 229.593 203.101 714.917 -127.524 -75.0006 -166.358 -1036.99 PRESSAVG: 2660200 595.764 37.6969 114.077 37.6969 621.114 107.373 126.15 109.88 -1228.67 GPRESSAVG: 2660200 597.904 44.5393 118.943 43.9946 626.979 102.244 114.474 119.12 -1229.83 ENERGY: 2660200 6349.1076 12152.3880 5031.1708 226.0218 -113746.7504 1566.3241 1.0797 0.0000 35051.5465 -53369.1118 307.0999 -88420.6582 -53181.6280 307.5988 -11994.9009 165.4880 455682.5799 -3.9306 -1.6482 LDB: ============= START OF LOAD BALANCING ============== 61934.8 LDB: ============== END OF LOAD BALANCING =============== 61934.8 SMD 2660300 -24.1485 -2.97449 -20.7182 0 0 -35.2088 PRESSURE: 2660300 -11302.1 165.751 111.091 165.751 -10971.9 96.6664 118.964 93.3328 -13470.6 GPRESSURE: 2660300 735.826 149.669 177.342 152.79 874.573 38.4015 57.8236 88.6114 -1435.64 PRESSAVG: 2660300 674.288 -8.71098 33.2722 -8.71098 599.777 45.3192 47.135 43.6029 -1220.6 GPRESSAVG: 2660300 675.51 -19.788 36.3754 -6.94704 610.234 47.1534 57.8558 34.234 -1219.81 ENERGY: 2660300 6304.5347 12089.0757 5033.1815 254.4384 -113674.3728 1368.5065 0.4386 0.0000 35195.0370 -53429.1604 308.3570 -88624.1974 -53236.5787 307.9573 -11914.8641 58.2523 455792.4488 17.8223 21.9777 LDB: ============= START OF LOAD BALANCING ============== 61937.2 LDB: TIME 61937.2 LOAD: AVG 1.54045 MAX 1.59819 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25842 LDB: TIME 61937.2 LOAD: AVG 1.54045 MAX 1.59819 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25842 LDB: ============== END OF LOAD BALANCING =============== 61937.2 SMD 2660400 -23.9353 -3.26842 -20.6433 0 0 -40.4838 PRESSURE: 2660400 -11662.6 -116.717 96.202 -116.717 -11363.7 203.671 96.5749 204.628 -13172.3 GPRESSURE: 2660400 749.186 -275.415 178.778 -32.4684 774.055 142.904 410.656 92.2345 -1201.92 PRESSAVG: 2660400 639.515 -3.28278 159.987 -3.28278 586.368 160.328 166.82 158.363 -1205.9 GPRESSAVG: 2660400 645.035 5.63453 165.863 -11.5693 584.253 162.212 162.164 158.107 -1201.75 ENERGY: 2660400 6462.7734 12238.5744 5037.4333 249.3464 -113585.7530 1296.9940 0.4257 0.0000 34911.6690 -53388.5368 305.8743 -88300.2058 -53210.2391 307.5608 -12066.1980 107.1072 456105.0711 6.6615 9.1783 SMD 2660500 -24.3984 -3.54785 -20.5533 0 0 -46.8083 PRESSURE: 2660500 -12403.8 76.8739 245.505 76.8739 -12144.5 -33.4288 241.167 -32.3629 -14017.7 GPRESSURE: 2660500 45.3271 -22.8803 227.364 -10.8304 448.157 -131.683 474.582 91.7308 -1730.44 PRESSAVG: 2660500 621.569 14.5832 -8.14901 14.5832 611.837 31.9506 -8.7248 36.5004 -1269.71 GPRESSAVG: 2660500 625.974 15.5772 -23.5658 15.2744 608.571 31.6471 -12.3651 43.1006 -1276.18 ENERGY: 2660500 6386.7535 12299.5007 5060.5568 277.8065 -113080.9165 853.5691 0.8451 0.0000 34895.6059 -53306.2790 305.7336 -88201.8849 -53125.8412 307.5243 -12855.3434 -412.3180 456454.4619 -12.1013 -13.8796 SMD 2660600 -25.1272 -3.73758 -21.0575 0 0 -11.8487 PRESSURE: 2660600 -11093 321.785 132.421 321.785 -10961.4 72.8117 134.12 65.4647 -13000.7 GPRESSURE: 2660600 1218.32 209.29 188.521 105.907 1248.61 -189.438 135.46 -55.3752 -807.847 PRESSAVG: 2660600 709.236 111.509 62.0649 111.509 566.031 1.27555 61.1429 -4.69452 -1286.44 GPRESSAVG: 2660600 688.445 105.757 68.9281 131.068 569.212 3.40724 64.9172 -6.04883 -1278.58 ENERGY: 2660600 6401.8989 12267.3936 5044.4476 246.0121 -113491.9915 1449.9377 1.5856 0.0000 34716.2314 -53364.4845 304.1620 -88080.7159 -53185.3664 307.0225 -11685.0179 553.0293 455193.0524 -3.7249 -6.9747 SMD 2660700 -25.7273 -2.92967 -21.4623 0 -0 16.2125 PRESSURE: 2660700 -11832 -7.14904 -118.674 -7.14904 -11569.1 136.769 -123.568 131.396 -14130.6 GPRESSURE: 2660700 481.703 -191.712 -42.3106 -15.7429 434.084 141.89 -42.843 215.668 -1838.44 PRESSAVG: 2660700 710.693 54.2518 89.1159 54.2518 648.934 27.3036 86.8186 21.7585 -1383.79 GPRESSAVG: 2660700 715.785 46.3594 84.3424 38.1965 640.771 24.1326 86.3706 13.8327 -1388.4 ENERGY: 2660700 6437.2439 12241.0061 5014.6089 267.0458 -113461.3802 1239.3820 0.8373 0.0000 34944.7066 -53316.5496 306.1638 -88261.2561 -53132.2065 306.9514 -12510.5529 -307.5512 456027.0471 -8.0555 -10.6132 SMD 2660800 -25.7261 -3.11063 -21.6043 0 -0 26.0035 PRESSURE: 2660800 -11504.4 51.0717 -312.093 51.0717 -11415.8 76.6333 -322.03 78.1056 -14222.1 GPRESSURE: 2660800 687.715 -25.4736 -212.927 6.5744 632.916 229.32 -70.1152 271.5 -1693.35 PRESSAVG: 2660800 588.968 15.7186 -54.9458 15.7186 695.737 119.538 -60.7415 119.319 -1263.08 GPRESSAVG: 2660800 592.297 24.7529 -47.9096 15.6874 691.697 123.984 -60.5296 126.583 -1260.53 ENERGY: 2660800 6370.4021 12221.2014 5011.7097 225.5503 -113622.7793 1291.1264 1.3202 0.0000 35122.2309 -53379.2384 307.7191 -88501.4692 -53194.7320 307.9012 -12380.7888 -124.2389 455492.4881 7.2092 7.8203 SMD 2660900 -25.8041 -3.33964 -21.6977 0 -0 32.4243 PRESSURE: 2660900 -11321.8 -463.691 -154.424 -463.691 -11239.3 44.8936 -175.458 47.6993 -13200 GPRESSURE: 2660900 721.633 -286.935 -68.1605 -332.534 645.158 36.8791 -276.558 213.96 -846.455 PRESSAVG: 2660900 646.124 -69.8817 -8.81893 -69.8817 689.747 108.571 -26.5125 113.002 -1276.47 GPRESSAVG: 2660900 642.217 -66.7268 -14.1646 -64.848 694.608 105.613 -28.2033 117.487 -1278.69 ENERGY: 2660900 6334.1606 12187.8967 4970.3268 248.5190 -113589.4220 1394.7466 2.2252 0.0000 35033.8015 -53417.7456 306.9444 -88451.5471 -53239.1499 308.2301 -11920.3730 173.4452 455072.8108 19.8015 19.3780 SMD 2661000 -25.4514 -3.58804 -21.8527 0 -0 43.1279 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2661000 -11485.4 -174.458 -156.435 -174.458 -11035.4 414.482 -166.075 415.41 -12860.5 GPRESSURE: 2661000 847.699 -32.6477 45.191 -161.464 771.836 35.5335 -205.259 245.926 -468.819 PRESSAVG: 2661000 545.952 -50.7884 -75.3526 -50.7884 628.383 110.23 -89.7684 109.498 -1304.53 GPRESSAVG: 2661000 554.192 -56.7116 -71.0522 -51.9462 624.671 111.122 -92.4762 94.3943 -1308.71 TIMING: 2661000 CPU: 61909.1, 0.0232909/step Wall: 61909.1, 0.0232909/step, 21.6023 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2661000 6315.5687 12123.0640 4965.2179 239.0414 -113635.3198 1325.7392 0.9385 0.0000 35199.1469 -53466.6032 308.3930 -88665.7501 -53277.4011 308.2271 -11793.7676 383.5717 455188.3296 -43.4002 -43.2816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2661000 WRITING COORDINATES TO DCD FILE AT STEP 2661000 WRITING COORDINATES TO RESTART FILE AT STEP 2661000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2661000 FINISHED WRITING RESTART VELOCITIES SMD 2661100 -25.724 -4.03298 -21.4056 0 -0 11.9952 PRESSURE: 2661100 -11960.5 -409.586 -125.149 -409.586 -11960.1 286.868 -119.642 277.533 -13400.3 GPRESSURE: 2661100 579.905 -92.8491 2.97152 -196.339 166.538 61.835 -41.0728 217.251 -1072.16 PRESSAVG: 2661100 685.639 -128.1 103.338 -128.1 531.774 227.822 100.792 221.186 -1183.27 GPRESSAVG: 2661100 684.702 -124.594 97.9671 -140.221 535.376 223.977 108.588 232.987 -1174.04 ENERGY: 2661100 6359.4062 12160.8201 5005.1454 240.7348 -113523.2525 1239.9092 1.4989 0.0000 35015.8856 -53499.8523 306.7874 -88515.7380 -53308.3033 307.5523 -12440.3092 -108.5713 456441.7033 11.3825 15.3470 SMD 2661200 -26.0464 -3.59225 -21.3483 0 -0 7.94125 PRESSURE: 2661200 -11988 -290.359 21.3484 -290.359 -11241.2 93.6635 34.7851 80.3595 -13532.2 GPRESSURE: 2661200 377.412 -264.777 1.54076 -183.166 476.636 177.012 -94.2262 8.32368 -1350.51 PRESSAVG: 2661200 684.657 -175.641 -10.2999 -175.641 501.964 142.908 -2.13562 130.191 -1206.35 GPRESSAVG: 2661200 681.095 -178.927 -9.85484 -168.165 498.219 150.77 -8.5239 128.618 -1215.35 ENERGY: 2661200 6301.2033 12070.5557 5005.5912 240.2232 -113563.7331 1355.4154 1.2845 0.0000 35172.8969 -53416.5628 308.1630 -88589.4597 -53223.6901 306.8709 -12253.8114 -165.4873 457500.0300 -6.5761 -12.0134 SMD 2661300 -26.3317 -3.5656 -21.7285 0 -0 34.2849 PRESSURE: 2661300 -11500.7 -112.11 184.508 -112.11 -11100.5 106.315 202.311 105.543 -13573.2 GPRESSURE: 2661300 706.055 -52.3149 11.717 -193.98 583.339 98.4043 179.174 161.086 -1336.7 PRESSAVG: 2661300 640.629 21.9116 -25.7942 21.9116 632.423 140.507 -7.6502 134.203 -1276.78 GPRESSAVG: 2661300 637.356 17.3217 -19.51 22.3825 629.389 127.15 -5.35973 138.061 -1275.55 ENERGY: 2661300 6407.3861 12188.3519 4999.4349 240.9688 -113183.5494 1123.7659 2.2788 0.0000 34805.3817 -53415.9812 304.9431 -88221.3629 -53240.3278 307.9499 -12058.1613 -15.7689 457787.1985 -1.2428 -2.9343 SMD 2661400 -26.3453 -3.48046 -21.6381 0 -0 27.9347 PRESSURE: 2661400 -11296 -173.549 -206.332 -173.549 -10742.5 -162.401 -202.887 -163.842 -12948.6 GPRESSURE: 2661400 1058.7 77.1547 -11.5103 -127.728 986.825 -151.49 -222.516 -270.7 -754.628 PRESSAVG: 2661400 669.15 -76.4461 -12.6689 -76.4461 671.489 83.4699 -1.05153 82.436 -1341.38 GPRESSAVG: 2661400 667.273 -73.889 -17.6449 -82.8763 685.553 90.3723 -1.12693 83.7444 -1336.56 ENERGY: 2661400 6367.9284 12228.5819 4965.5110 239.9503 -113598.1284 1363.8190 3.3695 0.0000 35060.0113 -53368.9570 307.1740 -88428.9682 -53200.9434 307.5157 -11662.3294 430.2998 455824.5507 -0.2459 5.4220 SMD 2661500 -26.5566 -3.10665 -21.3408 0 -0 7.21496 PRESSURE: 2661500 -12106.1 -83.4035 -247.483 -83.4035 -11182.2 -295.223 -246.811 -293.251 -13531.2 GPRESSURE: 2661500 287.996 -115.344 -140.008 185.887 437.344 -218.395 -172.582 -264.488 -1347.7 PRESSAVG: 2661500 665.709 59.5939 -29.6733 59.5939 676.911 65.1356 -31.1272 64.0009 -1222.53 GPRESSAVG: 2661500 670.872 46.0329 -23.1794 68.6306 669.896 67.117 -38.0882 62.9062 -1229.95 ENERGY: 2661500 6299.3181 12083.1736 4998.6042 251.5448 -113538.0152 1227.5872 3.4671 0.0000 35252.0244 -53422.2958 308.8563 -88674.3202 -53238.6133 308.4705 -12273.1955 -207.4541 456822.9508 40.0305 36.9388 SMD 2661600 -26.6971 -3.06621 -21.5932 0 -0 24.6804 PRESSURE: 2661600 -12164.7 236.341 -401.917 236.341 -11530.7 -296.975 -392.376 -295.246 -13831 GPRESSURE: 2661600 141.487 63.2118 -103.821 15.9262 446.728 -157.345 66.7006 -175.06 -1506.73 PRESSAVG: 2661600 645.343 -7.02737 -100.231 -7.02737 576.023 28.4907 -95.3225 30.3011 -1181.85 GPRESSAVG: 2661600 645.719 4.00315 -107.877 -11.1913 572.852 18.403 -88.4814 26.2494 -1178.81 ENERGY: 2661600 6377.2890 12187.4982 4961.6757 243.3596 -113105.1542 901.8243 2.6918 0.0000 34968.3917 -53462.4240 306.3713 -88430.8156 -53284.2113 307.9442 -12508.8296 -306.1700 457255.3395 13.1710 13.2553 SMD 2661700 -26.5716 -3.19055 -21.3044 0 -0 4.5424 PRESSURE: 2661700 -11559 -128.36 -127.368 -128.36 -11556.6 -433.082 -117.752 -416.824 -13412.6 GPRESSURE: 2661700 550.28 -20.8389 4.60679 -104.455 795.716 -257.88 -142.3 -289.459 -1102.2 PRESSAVG: 2661700 594.405 45.4528 -28.1937 45.4528 650.576 -98.2293 -22.6367 -90.6078 -1297.42 GPRESSAVG: 2661700 592.45 39.6484 -19.5386 50.1238 652.803 -86.002 -24.308 -99.3992 -1287.05 ENERGY: 2661700 6428.2538 12067.8755 5056.4183 238.1102 -113578.5980 1225.4849 3.3734 0.0000 35145.5516 -53413.5304 307.9235 -88559.0820 -53231.6657 308.0980 -12176.0880 81.2645 455772.7209 -17.4797 -13.9325 SMD 2661800 -26.2628 -3.31381 -21.4862 0 -0 17.108 PRESSURE: 2661800 -11530.8 82.976 3.29125 82.976 -11520.7 -503.942 19.924 -499.909 -13416.9 GPRESSURE: 2661800 461.688 195.407 -90.3284 209.254 592.147 -357.346 18.3977 -393.885 -1428.04 PRESSAVG: 2661800 646.868 19.8823 -3.56347 19.8823 655.568 -109.949 9.46581 -98.6306 -1274.14 GPRESSAVG: 2661800 635.038 39.9124 -7.2419 16.9342 656.534 -115.333 5.02978 -87.58 -1282.26 ENERGY: 2661800 6306.0023 12276.7190 5015.0511 241.2040 -113294.9743 1094.0850 2.4182 0.0000 35005.0372 -53354.4574 306.6924 -88359.4946 -53165.1134 307.5885 -12156.1366 -124.7338 455824.0372 9.4324 3.1037 SMD 2661900 -26.3182 -3.93337 -21.3227 0 -0 5.67537 PRESSURE: 2661900 -11557.8 383.026 184.275 383.026 -11461.3 -71.1082 210.487 -70.8571 -13752.5 GPRESSURE: 2661900 435.27 293.965 113.317 254.863 697.712 -73.2406 59.4993 -91.3893 -1530.78 PRESSAVG: 2661900 631.188 35.5974 36.0147 35.5974 710.577 -94.6051 53.8487 -94.7689 -1298.58 GPRESSAVG: 2661900 646.961 31.0095 28.455 30.6261 716.74 -99.9101 57.4046 -93.2406 -1294.96 ENERGY: 2661900 6257.1122 12134.9897 4993.3651 258.4513 -113332.9758 1022.7077 2.7840 0.0000 35260.5980 -53402.9678 308.9314 -88663.5658 -53215.3867 308.2193 -12257.2190 -132.6006 455437.9436 14.3959 22.9141 SMD 2662000 -26.4475 -3.81821 -21.613 0 -0 25.7794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2662000 -11309.6 62.7344 -477.422 62.7344 -11602.6 -396.698 -451.872 -398.389 -12976.9 GPRESSURE: 2662000 978.628 154.115 -300.703 124.849 597.451 -207.605 -275.052 -266.756 -496.661 PRESSAVG: 2662000 711.463 129.703 -23.2024 129.703 643.406 19.8813 4.07969 20.492 -1369.3 GPRESSAVG: 2662000 714.271 115.852 -14.6074 131.364 640.21 31.7975 0.697264 21.0472 -1366.09 TIMING: 2662000 CPU: 61932.3, 0.0232678/step Wall: 61932.3, 0.0232678/step, 21.5744 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2662000 6336.1640 12211.0224 4994.5515 232.2061 -113711.4262 1467.2893 2.6259 0.0000 34993.8819 -53473.6851 306.5946 -88467.5670 -53287.6937 308.4690 -11963.0528 359.8063 453576.6242 -4.8099 -3.8698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2662000 WRITING COORDINATES TO DCD FILE AT STEP 2662000 WRITING COORDINATES TO RESTART FILE AT STEP 2662000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2662000 FINISHED WRITING RESTART VELOCITIES SMD 2662100 -26.2424 -3.56233 -21.3792 0 -0 9.46119 PRESSURE: 2662100 -11633.5 -292.267 -439.008 -292.267 -11268.4 -232.429 -421.24 -228.241 -13257.5 GPRESSURE: 2662100 542.186 -35.5757 -172.404 -234.683 953.774 -73.2909 -101.303 -65.5248 -902.591 PRESSAVG: 2662100 695.732 -0.196777 54.7742 -0.196777 614.482 -89.6503 78.7677 -89.4459 -1333.59 GPRESSAVG: 2662100 691.358 15.9831 50.0589 5.91221 603.54 -90.0483 86.2402 -96.5958 -1335.89 ENERGY: 2662100 6319.0336 12043.1747 5056.1118 241.7510 -113259.9586 1153.3858 5.4923 0.0000 34907.7364 -53533.2731 305.8399 -88441.0095 -53342.3097 307.2814 -12053.1256 197.7896 455535.0426 -7.7926 -13.6643 SMD 2662200 -25.7561 -3.57369 -21.1109 0 0 -9.24794 PRESSURE: 2662200 -11587.1 -232.48 -97.1605 -232.48 -10896 -184.392 -82.7201 -184.769 -14119.6 GPRESSURE: 2662200 493.018 -218.106 4.86222 -190.589 1040.71 -20.4271 83.8935 -90.4569 -1664.7 PRESSAVG: 2662200 726.588 -3.31337 104.841 -3.31337 690.14 -19.9855 119.408 -16.7833 -1380.56 GPRESSAVG: 2662200 732.735 -7.8758 103.356 -0.982045 692.347 -18.1993 111.2 -27.392 -1374.71 ENERGY: 2662200 6326.3420 12154.7051 4998.0814 240.4787 -113499.7446 1146.8216 4.4641 0.0000 35115.3066 -53513.5451 307.6585 -88628.8518 -53328.5680 307.6545 -12200.9149 -43.6556 455170.6992 12.0544 16.7901 SMD 2662300 -25.6022 -3.56883 -21.2693 0 -0 1.68843 PRESSURE: 2662300 -12088.6 -182.613 124.938 -182.613 -11864.1 -65.2755 147.795 -61.5885 -14279.6 GPRESSURE: 2662300 142.363 -152.052 106.025 -34.225 465.66 -1.66091 82.7779 -259.175 -1887.3 PRESSAVG: 2662300 740.092 -62.7317 -21.5324 -62.7317 714.942 25.6603 -1.38204 30.2281 -1437.85 GPRESSAVG: 2662300 741.909 -69.995 -24.7968 -69.1928 724.94 19.8872 14.264 32.5656 -1442.14 ENERGY: 2662300 6342.3217 12049.9095 5072.6628 222.2252 -112899.2421 847.1015 2.9520 0.0000 34871.4658 -53490.6035 305.5221 -88362.0693 -53302.9743 307.1800 -12744.1038 -426.4242 456704.1926 5.7288 8.2377 SMD 2662400 -25.4343 -3.29229 -21.3034 0 -0 3.99126 PRESSURE: 2662400 -12575.9 -124.582 344.32 -124.582 -11854.8 -174.359 360.758 -172.314 -14451.9 GPRESSURE: 2662400 21.0833 46.1579 320.771 113.108 748.834 -59.253 292.939 -168.94 -1853.93 PRESSAVG: 2662400 721.443 -23.9454 0.268857 -23.9454 721.012 -49.8018 18.1589 -44.575 -1335.46 GPRESSAVG: 2662400 720.635 -30.6614 2.86973 -12.4628 713.813 -48.0237 8.60789 -38.9601 -1336 ENERGY: 2662400 6431.7682 12116.2276 5028.5563 237.4296 -113289.3699 989.4899 2.2774 0.0000 35079.7148 -53403.9061 307.3466 -88483.6209 -53221.2700 307.1205 -12960.8724 -361.3378 455036.3593 35.6654 32.8162 SMD 2662500 -25.281 -3.50788 -20.8821 0 0 -25.355 PRESSURE: 2662500 -12027.2 46.7773 -162.409 46.7773 -11747.1 -197.913 -142.063 -201.309 -13517.1 GPRESSURE: 2662500 534.693 -74.1314 23.5506 96.4252 480.715 -57.1892 168.266 -245.934 -1269.23 PRESSAVG: 2662500 629.547 69.9362 113.914 69.9362 709.597 59.9229 128.231 55.6331 -1369.87 GPRESSAVG: 2662500 623.747 82.5778 120.614 69.9247 705.341 56.2706 131.268 54.6857 -1371.72 ENERGY: 2662500 6320.6021 12091.7059 5008.1834 240.9986 -113245.5226 1006.3905 3.0398 0.0000 35155.4015 -53419.2008 308.0098 -88574.6023 -53232.0185 307.6415 -12430.4850 -84.6070 454921.8377 -10.2413 -14.2118 SMD 2662600 -25.4028 -3.24809 -20.992 0 0 -17.7848 PRESSURE: 2662600 -10802.3 -128.633 0.194801 -128.633 -11347.6 168.97 9.66055 171.597 -13415.8 GPRESSURE: 2662600 1329.03 2.0449 168.835 -60.4601 746.765 -22.9826 85.4068 -6.23939 -906.757 PRESSAVG: 2662600 747.53 -78.5406 96.5454 -78.5406 651.942 -11.7173 114.628 -12.2237 -1400.24 GPRESSAVG: 2662600 746.443 -83.3085 89.4855 -81.5884 658.922 -15.4899 122.118 -13.3989 -1403.31 ENERGY: 2662600 6281.7072 12130.0788 5047.0481 265.0743 -113603.5171 1200.5748 2.8713 0.0000 35291.4037 -53384.7588 309.2013 -88676.1625 -53203.5456 308.2789 -11855.2455 389.6794 453640.5834 -0.2558 0.6860 SMD 2662700 -25.9439 -3.29566 -21.3158 0 -0 4.64163 PRESSURE: 2662700 -11805.8 -136.032 180.7 -136.032 -11560.4 -298.182 189.952 -290.943 -13658 GPRESSURE: 2662700 644.431 -69.6958 -18.6038 -33.4106 563.95 -146.658 104.993 5.54436 -1195.83 PRESSAVG: 2662700 752.854 45.4316 113.61 45.4316 790.047 -67.3473 126.479 -62.7792 -1449.5 GPRESSAVG: 2662700 753.894 48.2842 118.48 42.116 786.144 -58.6717 116.005 -61.6588 -1450.55 ENERGY: 2662700 6404.3828 12155.0443 5032.8193 254.3846 -113164.8259 856.4353 3.2155 0.0000 35130.4433 -53328.1009 307.7911 -88458.5442 -53141.5750 308.0407 -12341.4042 4.1824 454250.1916 31.1341 29.8293 SMD 2662800 -26.157 -3.32775 -21.5214 0 -0 18.8572 PRESSURE: 2662800 -11249.9 -270.62 281.904 -270.62 -11179.7 -140.369 295.611 -143.547 -13673.7 GPRESSURE: 2662800 927.032 63.2387 370.538 -93.101 1060.55 -160.042 114.858 -40.0332 -1403.48 PRESSAVG: 2662800 748.946 -38.1579 140.741 -38.1579 616.183 16.3392 153.514 19.2887 -1411.32 GPRESSAVG: 2662800 742.31 -23.0064 131.235 -49.5432 622.885 5.51191 146.976 21.0355 -1421.06 ENERGY: 2662800 6362.8175 12078.4856 5018.1528 248.7305 -113439.8620 1160.6693 2.7073 0.0000 35281.2971 -53287.0019 309.1128 -88568.2991 -53102.5496 308.2412 -12034.4242 194.7013 453388.7115 -15.3962 -18.6206 SMD 2662900 -26.4038 -2.98216 -21.7952 0 -0 37.809 PRESSURE: 2662900 -12140.7 -408.261 -147.709 -408.261 -11310.1 216.991 -139.351 206.684 -13581.9 GPRESSURE: 2662900 416.714 -301.623 -96.4326 -190.808 728.206 92.1072 -32.9832 255.478 -1283.64 PRESSAVG: 2662900 615.289 -91.198 91.1878 -91.198 814.782 -7.8904 106.946 -16.4389 -1341.9 GPRESSAVG: 2662900 620.585 -104.362 95.8111 -79.4128 804.391 -13.8053 119.525 -15.9655 -1331.51 ENERGY: 2662900 6296.0165 12118.3245 5060.0204 251.4104 -113557.4380 1341.0204 1.7931 0.0000 35134.8523 -53354.0002 307.8297 -88488.8526 -53167.8935 308.1312 -12344.2532 -46.2390 454011.5733 29.3916 31.1546 SMD 2663000 -26.3623 -3.0033 -21.3893 0 -0 9.54226 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2663000 -11942.5 -242.257 497.133 -242.257 -11278.5 53.5708 507.62 45.7735 -13485.4 GPRESSURE: 2663000 755.375 -41.2583 236.894 -79.623 573.135 -268.477 418.8 -31.1725 -1296.48 PRESSAVG: 2663000 670.832 -119.999 128.773 -119.999 649.37 46.7622 136.636 38.1004 -1280.7 GPRESSAVG: 2663000 665.742 -131.977 137.613 -118.252 652.939 67.7689 129.776 29.8759 -1276.58 TIMING: 2663000 CPU: 61955.7, 0.0233312/step Wall: 61955.7, 0.0233312/step, 21.6267 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2663000 6432.4309 12168.7587 5054.7553 224.5374 -113389.1519 1103.9627 1.5926 0.0000 35094.2960 -53308.8182 307.4744 -88403.1142 -53123.7664 308.2590 -12235.4628 10.6756 454050.6197 13.1671 14.0347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2663000 WRITING COORDINATES TO DCD FILE AT STEP 2663000 WRITING COORDINATES TO RESTART FILE AT STEP 2663000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2663000 FINISHED WRITING RESTART VELOCITIES SMD 2663100 -26.3233 -3.03188 -21.3043 0 -0 3.5652 PRESSURE: 2663100 -11594.6 -13.1116 175.655 -13.1116 -11403 281.035 184.295 269.444 -13780.8 GPRESSURE: 2663100 526.579 179.429 106.1 37.8321 556.828 229.427 248.598 265.489 -1659.33 PRESSAVG: 2663100 604.979 -53.4118 30.7754 -53.4118 711.475 87.4524 37.1496 78.914 -1315.52 GPRESSAVG: 2663100 603.405 -45.945 21.1719 -60.773 719.408 66.842 37.3195 88.5303 -1321.73 ENERGY: 2663100 6323.5616 12154.3812 5018.6986 253.8500 -113386.9808 1021.3777 0.8070 0.0000 35360.3285 -53253.9762 309.8052 -88614.3047 -53066.3511 309.0510 -12259.4644 -191.9747 455865.6131 0.3104 0.3618 SMD 2663200 -26.4157 -2.9675 -21.3259 0 -0 4.9956 PRESSURE: 2663200 -11423.2 -354.029 142.363 -354.029 -11625.6 -126.335 158.996 -139.507 -13297.4 GPRESSURE: 2663200 825.259 -86.9396 207.218 -82.7942 777.427 -147.883 115.591 -373.789 -940.441 PRESSAVG: 2663200 703.529 -182.179 122.373 -182.179 665.013 -34.1208 133.908 -45.1329 -1354.28 GPRESSAVG: 2663200 712.729 -177.575 128.36 -178.555 659.63 -12.9794 147.387 -51.8841 -1347.51 ENERGY: 2663200 6301.6466 12190.5912 5005.4561 241.5943 -113565.3359 1303.7450 2.4382 0.0000 35116.7927 -53403.0719 307.6715 -88519.8646 -53219.8160 307.7518 -12115.4048 220.7484 454826.8041 4.7545 8.2818 SMD 2663300 -25.8815 -3.33425 -21.223 0 0 -2.22113 PRESSURE: 2663300 -11822.6 -47.6603 55.811 -47.6603 -12269.2 18.6179 61.3939 20.8926 -13629.1 GPRESSURE: 2663300 561.248 -26.3665 219.549 71.1132 450.344 -85.5964 -83.106 -27.0096 -1358.19 PRESSAVG: 2663300 710.333 -151.298 111.196 -151.298 674.709 136.582 121.08 128.733 -1372.63 GPRESSAVG: 2663300 710.259 -154.616 110.558 -151.995 676.09 128.414 110.359 128.633 -1373.18 ENERGY: 2663300 6395.8155 12255.3728 5071.0268 252.2441 -113812.6813 1377.1319 1.0645 0.0000 35103.3827 -53356.6431 307.5540 -88460.0258 -53175.5796 308.2245 -12573.6352 -115.5311 454655.1935 4.1360 4.3882 SMD 2663400 -25.726 -3.57082 -20.9729 0 0 -19.6718 PRESSURE: 2663400 -11398.6 62.6083 -67.3305 62.6083 -11892 64.7152 -59.733 73.0215 -12956.4 GPRESSURE: 2663400 930.519 -174.713 39.6036 15.9891 691.391 -11.791 14.1413 109.695 -1006.55 PRESSAVG: 2663400 742.402 -91.658 97.9445 -91.658 594.79 67.265 107.217 72.2166 -1238.85 GPRESSAVG: 2663400 734.231 -90.5977 93.3035 -95.1941 597.319 60.9343 103.091 79.8796 -1249.57 ENERGY: 2663400 6333.2787 12228.9318 5010.4016 240.7447 -113506.4701 1302.5712 1.2194 0.0000 35057.2317 -53332.0910 307.1497 -88389.3227 -53149.3717 308.2326 -12082.3225 205.1217 456077.0897 32.7801 27.3264 SMD 2663500 -25.6628 -3.23229 -21.297 0 -0 2.78224 PRESSURE: 2663500 -11391.8 -31.17 -195.692 -31.17 -11607.3 333.462 -190.151 326.566 -13050.6 GPRESSURE: 2663500 1056.14 -225.564 -119.38 -70.2693 784.825 194.442 -104.315 186.02 -961.412 PRESSAVG: 2663500 712.418 -21.1775 155.844 -21.1775 576.495 115.744 161.693 117.457 -1292.24 GPRESSAVG: 2663500 711.45 -24.8985 163.476 -13.5023 569.684 120.246 157.332 102.878 -1287.35 ENERGY: 2663500 6239.4546 12221.1290 5060.9103 258.0659 -113595.6592 1234.2990 1.2849 0.0000 35211.5142 -53369.0012 308.5014 -88580.5155 -53180.7605 308.0166 -12016.5684 293.1848 455643.4880 -1.1104 -2.0709 SMD 2663600 -25.9519 -3.08726 -22.0518 0 -0 55.1512 PRESSURE: 2663600 -11631.4 -155.666 -537.738 -155.666 -10999.7 279.362 -538.117 267.654 -13152.7 GPRESSURE: 2663600 1078.96 -232.134 -459.513 -40.6866 865.934 80.7271 -315.687 197.499 -941.918 PRESSAVG: 2663600 683.175 -19.4791 13.6007 -19.4791 526.382 169.181 15.0662 162.884 -1263.75 GPRESSAVG: 2663600 689.805 -13.6751 9.68485 -27.2266 524.027 166.807 27.9364 166.725 -1263.58 ENERGY: 2663600 6385.3355 12267.0150 5023.0163 226.3363 -113777.2891 1369.2381 1.0777 0.0000 35156.4645 -53348.8057 308.0191 -88505.2702 -53160.4896 308.7210 -11927.9415 334.3252 455171.7446 -18.0631 -16.5842 SMD 2663700 -26.1731 -3.28196 -21.6328 0 -0 25.9739 PRESSURE: 2663700 -11335.3 -79.6488 326.723 -79.6488 -11854.7 187.619 329.367 176.523 -13257.3 GPRESSURE: 2663700 871.171 -20.1941 214.854 -73.1819 672.203 153.244 75.0252 63.5014 -904.629 PRESSAVG: 2663700 706.461 -111.995 -56.5413 -111.995 519.879 174.589 -51.3526 163.461 -1237.58 GPRESSAVG: 2663700 703.229 -115.712 -55.6752 -110.656 519.973 170.804 -53.8837 171.608 -1237.97 ENERGY: 2663700 6305.1865 12131.4807 4995.3997 242.8593 -113747.1154 1219.2868 0.7628 0.0000 35329.8170 -53522.3227 309.5379 -88852.1396 -53337.3795 308.9579 -12149.0868 212.9149 455523.6866 -3.7477 -4.9235 SMD 2663800 -26.4312 -3.28556 -21.6404 0 -0 26.427 PRESSURE: 2663800 -11540.4 40.4638 135.851 40.4638 -11959.6 131.427 141.251 130.963 -14000.8 GPRESSURE: 2663800 484.873 -153.124 4.66578 -28.9638 246.21 149.846 -83.7784 64.2671 -1616.01 PRESSAVG: 2663800 724.994 30.4457 126.891 30.4457 624.877 55.2928 129.771 52.0301 -1393.16 GPRESSAVG: 2663800 723.438 21.9755 128.969 37.8437 631.527 60.812 121.75 51.7713 -1392.18 ENERGY: 2663800 6388.4182 12243.2963 5034.5562 258.9623 -113630.0799 1149.9369 1.2731 0.0000 35000.5586 -53553.0782 306.6531 -88553.6369 -53362.5923 307.9602 -12500.2798 -294.9764 454484.0788 -14.4289 -12.4037 SMD 2663900 -26.4981 -3.273 -21.115 0 0 -10.1449 PRESSURE: 2663900 -11923.9 98.7345 332.42 98.7345 -11550.4 174.29 327.832 181.666 -14013.5 GPRESSURE: 2663900 188.824 -77.7804 314.609 -88.6852 410.297 185 52.8117 94.1068 -1724.07 PRESSAVG: 2663900 710.802 20.2645 56.1652 20.2645 662.838 168.726 62.6029 171.246 -1333.22 GPRESSAVG: 2663900 712.144 27.7146 62.4741 14.8885 666.07 174.446 65.6714 163.179 -1329.57 ENERGY: 2663900 6457.7323 12082.3784 4995.0542 248.8748 -113438.2700 970.2245 1.6827 0.0000 35168.1296 -53514.1934 308.1213 -88682.3230 -53332.8828 307.3432 -12495.9156 -374.9829 454752.7288 13.4748 16.2158 SMD 2664000 -26.3244 -3.59702 -20.6917 0 0 -39.6267 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2664000 -12024.5 -116.991 14.7096 -116.991 -12046 319.896 22.473 311.096 -13780.9 GPRESSURE: 2664000 137.138 119.551 65.8579 -143.854 124.878 100.273 -16.417 213.257 -1612.63 PRESSAVG: 2664000 745.78 27.635 175.172 27.635 580.493 106.424 175.989 104.961 -1295.23 GPRESSAVG: 2664000 756.305 38.4133 166.682 14.8943 573.707 89.1831 185.241 105.91 -1300.86 TIMING: 2664000 CPU: 61978.8, 0.0231417/step Wall: 61978.8, 0.0231417/step, 21.4447 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2664000 6391.4413 12232.6485 5025.3510 261.4368 -113697.8219 1150.8725 1.1700 0.0000 34989.1558 -53645.7460 306.5532 -88634.9019 -53455.9450 307.8878 -12617.1162 -450.2053 455455.7230 10.3477 9.7181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2664000 WRITING COORDINATES TO DCD FILE AT STEP 2664000 WRITING COORDINATES TO RESTART FILE AT STEP 2664000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2664000 FINISHED WRITING RESTART VELOCITIES SMD 2664100 -26.2785 -3.18439 -20.5056 0 0 -52.6239 PRESSURE: 2664100 -11103.2 8.18343 -58.4179 8.18343 -11314.7 -54.2225 -54.5508 -69.6336 -13769.9 GPRESSURE: 2664100 1213.35 195.757 10.6819 156.966 873.866 -84.4341 97.1431 6.40762 -1535.93 PRESSAVG: 2664100 738.952 34.4712 72.4194 34.4712 598.168 65.8286 80.2956 53.3437 -1433.8 GPRESSAVG: 2664100 730.338 24.4481 73.8763 54.8556 604.775 72.116 82.7266 60.469 -1431.41 ENERGY: 2664100 6413.9236 12146.4375 5034.3566 242.7587 -113689.7815 1263.7161 0.6691 0.0000 34900.8507 -53687.0692 305.7795 -88587.9199 -53504.9017 307.0917 -12062.6119 183.7633 455022.0734 -32.2255 -32.0979 SMD 2664200 -26.3533 -3.38916 -20.9856 0 0 -19.3447 PRESSURE: 2664200 -11538.9 57.5044 197.162 57.5044 -12109 248.383 203.614 249.377 -13679.8 GPRESSURE: 2664200 889.151 -54.5564 168.826 -1.93852 310.301 223.906 165.101 158.848 -1440.39 PRESSAVG: 2664200 775.033 52.9444 77.8111 52.9444 693.429 93.7809 85.0767 85.0763 -1363.21 GPRESSAVG: 2664200 771.332 54.6668 81.9765 45.2212 694.681 99.1722 74.8881 81.4496 -1364.92 ENERGY: 2664200 6456.0342 12193.0884 5012.6052 232.2936 -113903.1919 1246.1844 0.7413 0.0000 35171.1937 -53591.0511 308.1481 -88762.2449 -53402.5629 308.0116 -12442.5646 -80.3129 453890.5924 35.0852 33.6981 LDB: ============= START OF LOAD BALANCING ============== 62027.9 LDB: ============== END OF LOAD BALANCING =============== 62027.9 SMD 2664300 -26.322 -3.99009 -21.2559 0 0 -0.63259 PRESSURE: 2664300 -12353.1 123.771 -5.98915 123.771 -11293.5 339.838 -2.3223 339.176 -14144.9 GPRESSURE: 2664300 496.466 214.684 196.492 -72.0934 979.28 301.677 88.9918 304.341 -1434.11 PRESSAVG: 2664300 724.313 13.9329 -14.743 13.9329 683.277 247.71 -7.54562 250.878 -1389.05 GPRESSAVG: 2664300 725.069 19.4378 -10.9852 22.7763 677.512 244.545 -9.88271 249.126 -1381.11 ENERGY: 2664300 6442.2663 12150.8209 5013.3016 262.0378 -113868.1362 1290.7402 0.4618 0.0000 35051.7898 -53656.7177 307.1020 -88708.5075 -53471.3818 307.6294 -12597.1896 13.8772 453900.8623 6.1794 7.1562 LDB: ============= START OF LOAD BALANCING ============== 62030.2 LDB: TIME 62030.2 LOAD: AVG 1.5449 MAX 1.59211 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26081 LDB: TIME 62030.2 LOAD: AVG 1.5449 MAX 1.59211 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26081 LDB: ============== END OF LOAD BALANCING =============== 62030.2 SMD 2664400 -26.2717 -4.01816 -21.1901 0 0 -5.27539 PRESSURE: 2664400 -11238.6 1.80656 -248.485 1.80656 -11303.4 143.901 -261.919 140.344 -13611.5 GPRESSURE: 2664400 1147.97 193.451 -14.0675 137.037 1222.42 58.8003 11.1099 19.4483 -739.437 PRESSAVG: 2664400 707.947 30.3855 94.8709 30.3855 831.643 61.928 91.2295 59.7817 -1515.85 GPRESSAVG: 2664400 711.043 31.5717 89.2835 22.62 824.807 64.9428 99.9569 65.6064 -1516.2 ENERGY: 2664400 6373.4347 12120.1076 5066.7659 232.3913 -113660.2533 1198.2972 0.6840 0.0000 35036.5961 -53631.9765 306.9689 -88668.5726 -53445.3693 306.9825 -12051.1729 543.6497 453716.0438 7.9148 6.5499 SMD 2664500 -26.3616 -3.99978 -21.3793 0 -0 7.80476 PRESSURE: 2664500 -11060.8 -435.987 -57.5411 -435.987 -11791.7 120.432 -73.822 111.429 -14627.3 GPRESSURE: 2664500 782.607 -31.9998 89.9191 -87.067 433.8 137.152 -54.1305 141.257 -1959.81 PRESSAVG: 2664500 731.705 -9.02428 71.1784 -9.02428 655.967 132.212 51.2483 125.538 -1468.26 GPRESSAVG: 2664500 724.313 -14.3563 71.7301 7.38576 657.339 142.263 51.6468 109.373 -1471.69 ENERGY: 2664500 6285.8329 12185.0075 5045.8950 227.2959 -113798.3256 1291.5782 1.1258 0.0000 35139.5332 -53622.0571 307.8707 -88761.5903 -53437.6237 307.9396 -12493.3081 -247.8000 453490.9142 -26.8612 -30.0140 SMD 2664600 -26.5152 -4.00458 -21.1445 0 0 -8.57867 PRESSURE: 2664600 -11165.2 88.8447 -26.5147 88.8447 -11400.2 -35.055 -32.592 -32.7153 -13654.8 GPRESSURE: 2664600 870.897 339.129 90.9601 141.351 496.193 48.8456 -1.22907 -107.75 -1534.84 PRESSAVG: 2664600 815.416 -3.33184 43.6736 -3.33184 593.639 39.0348 31.0336 35.9967 -1430.86 GPRESSAVG: 2664600 814.042 4.77346 46.0861 -16.5239 600.545 26.6601 14.9461 56.3268 -1427.96 ENERGY: 2664600 6311.1662 12259.5228 5019.8103 249.4868 -113252.5102 853.3055 0.6224 0.0000 34981.0216 -53577.5745 306.4820 -88558.5961 -53388.8161 307.4246 -12073.3999 -55.9151 454084.9341 -7.2674 -4.4564 SMD 2664700 -26.3863 -3.64676 -21.1412 0 0 -8.88198 PRESSURE: 2664700 -11029.9 -613.411 -322.862 -613.411 -11480 -106.085 -335.438 -100.578 -13327.3 GPRESSURE: 2664700 1274.59 -272.765 -110.797 -280.9 578.779 -29.9859 -64.2924 -131.537 -1139.14 PRESSAVG: 2664700 722.895 -59.0428 54.3482 -59.0428 512.566 68.2973 44.8543 71.4029 -1245.38 GPRESSAVG: 2664700 731.665 -73.3167 59.666 -52.4113 512.58 71.9366 55.5219 76.7305 -1251.87 ENERGY: 2664700 6392.7093 12335.0431 4986.0553 255.3600 -113757.0995 1242.1363 0.4328 0.0000 34988.4367 -53556.9261 306.5469 -88545.3627 -53373.0646 307.6052 -11945.7536 238.0774 453514.3392 -3.3061 -2.5404 SMD 2664800 -26.1286 -3.28458 -21.2877 0 -0 1.22634 PRESSURE: 2664800 -11626.1 -268.284 -142.13 -268.284 -11976.1 73.1179 -143.422 66.3442 -13796.1 GPRESSURE: 2664800 513.576 64.4934 -43.6933 -50.781 287.014 237.76 -36.6864 14.8058 -1607.5 PRESSAVG: 2664800 769.676 -90.5563 17.2771 -90.5563 570.333 91.1766 10.6074 93.0965 -1377.65 GPRESSAVG: 2664800 767.395 -85.0363 8.82965 -94.4197 573.792 87.3044 8.75117 93.5621 -1377.73 ENERGY: 2664800 6467.7430 12244.9976 4972.7608 239.4618 -113560.5709 1196.7806 0.6801 0.0000 34833.3721 -53604.7748 305.1883 -88438.1469 -53421.7469 307.9921 -12466.0974 -268.9712 454295.8908 -12.5462 -12.1806 SMD 2664900 -26.9525 -3.54791 -21.2847 0 -0 0.948673 PRESSURE: 2664900 -11418.9 -459.593 -222.495 -459.593 -11849.4 -315.844 -240.364 -324.591 -13237.8 GPRESSURE: 2664900 1041.9 -256.549 -144.104 -195.014 600.761 -8.75209 -103.874 66.3027 -814.449 PRESSAVG: 2664900 850.184 -39.2502 31.1392 -39.2502 551.535 4.52424 21.7633 -1.83709 -1376.25 GPRESSAVG: 2664900 848.077 -30.3059 31.9319 -44.2451 558.594 3.81392 26.001 -3.28263 -1380.83 ENERGY: 2664900 6302.1249 12287.6858 5063.8206 231.3971 -113982.7092 1338.3945 1.4087 0.0000 35147.4310 -53610.4466 307.9399 -88757.8776 -53422.6752 308.1916 -12168.7063 276.0715 452992.4138 8.4894 8.6149 SMD 2665000 -27.0198 -3.6543 -21.7067 0 -0 30.2037 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2665000 -12003.4 -87.3768 -94.5688 -87.3768 -12086.4 -323.954 -108.903 -337.348 -14510.5 GPRESSURE: 2665000 484.311 93.9405 -283.294 155.201 158.65 89.6547 -96.7904 22.5655 -1805.97 PRESSAVG: 2665000 781.724 -92.2219 103.256 -92.2219 651.592 -4.89427 88.6728 -15.8704 -1383.56 GPRESSAVG: 2665000 778.334 -98.1603 95.2208 -96.1937 641.959 3.1712 90.9199 -24.1276 -1374.81 TIMING: 2665000 CPU: 62002, 0.0231712/step Wall: 62002, 0.0231712/step, 21.4655 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2665000 6385.4630 12288.6977 5048.5554 251.9513 -113284.4732 816.8746 0.9211 0.0000 34936.3431 -53555.6670 306.0905 -88492.0101 -53367.2334 307.5512 -12866.7597 -387.6701 454792.4589 16.5841 15.1606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2665000 WRITING COORDINATES TO DCD FILE AT STEP 2665000 WRITING COORDINATES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART VELOCITIES SMD 2665100 -26.4816 -3.49229 -22.0591 0 -0 54.614 PRESSURE: 2665100 -11424.7 -156.877 -99.1977 -156.877 -11564.7 -125.413 -111.283 -134.279 -13835.1 GPRESSURE: 2665100 869.387 -3.63519 -69.211 -18.9064 794.042 23.5759 -64.152 -14.3811 -1141.07 PRESSAVG: 2665100 728.738 -101.155 3.11775 -101.155 663.679 57.2575 -14.5913 48.9645 -1283.12 GPRESSAVG: 2665100 733.737 -108.314 9.13205 -93.499 664.25 53.5391 -11.0615 50.0078 -1285.82 ENERGY: 2665100 6373.6338 12134.4971 5064.3676 256.4304 -113724.8115 1306.9081 0.9814 0.0000 35155.8080 -53432.1851 308.0133 -88587.9931 -53245.7021 307.5704 -12274.8319 174.1197 453014.4223 36.4313 37.3884 SMD 2665200 -26.295 -3.49699 -21.7579 0 -0 33.6237 PRESSURE: 2665200 -11496.5 302.613 146.349 302.613 -11230 -250.343 134.361 -257.353 -13956.5 GPRESSURE: 2665200 1009.06 56.3521 93.1717 13.7837 936.411 -1.25692 96.9193 -116.288 -1490.83 PRESSAVG: 2665200 794.915 -17.8211 -0.998206 -17.8211 653.241 -20.3477 -9.73204 -27.0369 -1476.3 GPRESSAVG: 2665200 794.777 -8.95808 0.14563 -27.8459 650.427 -19.1671 -18.1863 -19.7462 -1475.79 ENERGY: 2665200 6363.9705 12314.1544 5027.5184 257.8701 -113760.2620 1295.1359 0.8851 0.0000 35103.2285 -53397.4991 307.5527 -88500.7276 -53217.1480 308.1009 -12227.6702 151.5493 454594.8564 -9.3810 -10.1938 SMD 2665300 -26.3031 -3.4221 -22.0352 0 -0 52.8186 PRESSURE: 2665300 -11901 -70.7338 -206.392 -70.7338 -11118.1 -345.838 -219.052 -352.459 -13878.6 GPRESSURE: 2665300 432.743 -49.9307 -26.0023 -132.958 620.844 -179.333 -38.8585 -248.186 -1512.77 PRESSAVG: 2665300 749.055 25.4838 41.3364 25.4838 725.663 72.9123 29.4863 64.9082 -1508.04 GPRESSAVG: 2665300 761.406 28.1266 49.7102 23.7868 721.139 61.6933 38.7004 55.9352 -1515.65 ENERGY: 2665300 6351.2301 12189.6798 5135.9120 253.9948 -113537.9118 1239.3418 1.9953 0.0000 34935.6304 -53430.1277 306.0843 -88365.7581 -53253.3830 308.1115 -12299.2499 -153.0608 454594.6532 -11.1072 -11.0346 SMD 2665400 -26.6672 -3.3221 -21.4819 0 -0 14.3042 PRESSURE: 2665400 -11496.2 -164.294 40.2032 -164.294 -11610.4 -328.507 23.7751 -339.425 -13868.8 GPRESSURE: 2665400 751.041 -116.194 302.959 34.0733 329.416 -150.88 16.6815 -59.1435 -1646.62 PRESSAVG: 2665400 741.429 31.5122 93.4922 31.5122 713.962 27.1608 76.2296 15.7887 -1438.61 GPRESSAVG: 2665400 732.501 29.2032 91.5733 45.3319 713.537 36.8381 72.4571 26.592 -1429.72 ENERGY: 2665400 6434.2807 12279.4570 5087.2316 252.1639 -113647.0726 1160.1216 2.5156 0.0000 35100.7425 -53330.5596 307.5309 -88431.3021 -53148.4606 308.1726 -12325.1669 -188.7222 454637.6615 5.5932 5.4403 SMD 2665500 -26.185 -2.82952 -22.1553 0 -0 61.0261 PRESSURE: 2665500 -11991.2 57.7069 -142.08 57.7069 -11648.9 -205.973 -152.579 -222.623 -14250.7 GPRESSURE: 2665500 386.022 98.7493 10.158 2.74625 494.531 -174.014 105.899 -227.678 -1853.15 PRESSAVG: 2665500 843.168 43.3507 20.7034 43.3507 607.991 76.5186 5.52499 65.5954 -1453.74 GPRESSAVG: 2665500 846.56 28.1317 12.9456 37.5818 617.323 81.2017 -11.305 59.131 -1463.56 ENERGY: 2665500 6412.2643 12215.1131 5058.8589 239.4002 -113599.7638 1135.6127 1.4422 0.0000 35183.6519 -53353.4204 308.2573 -88537.0723 -53171.6024 308.7937 -12630.2447 -324.1980 454148.8888 -0.8602 0.1064 SMD 2665600 -26.03 -2.60213 -22.0024 0 -0 50.3314 PRESSURE: 2665600 -10972 69.858 -358.049 69.858 -10948.9 -254.159 -379.04 -271 -13770.1 GPRESSURE: 2665600 1344.17 -111.735 -247.944 -69.4687 1156.42 -42.463 -153.106 -45.9608 -991.887 PRESSAVG: 2665600 844.213 -3.7771 1.09394 -3.7771 648.992 14.0087 -15.1429 -5.42048 -1489.68 GPRESSAVG: 2665600 837.363 1.83571 -1.45731 -8.25517 650.028 0.886507 1.709 -2.18745 -1478.7 ENERGY: 2665600 6416.2369 12308.1240 5071.0514 249.7163 -114139.8928 1787.4321 1.6243 0.0000 35022.2976 -53283.4101 306.8436 -88305.7077 -53104.7507 308.5828 -11896.9782 502.9013 452928.9873 1.1745 2.8987 SMD 2665700 -26.2643 -2.3996 -22.2599 0 -0 68.1549 PRESSURE: 2665700 -11929 -255.304 87.4292 -255.304 -11664.9 -443.746 68.2508 -470.277 -14059.2 GPRESSURE: 2665700 567.792 -204.751 167.836 -100.066 578.548 -153.21 0.326186 -430.322 -1427.68 PRESSAVG: 2665700 742.61 -63.975 93.841 -63.975 473.708 -90.0726 74.8301 -111.742 -1309.72 GPRESSAVG: 2665700 748.383 -59.0965 99.8766 -63.583 476.88 -82.0247 70.6168 -108.351 -1319.26 ENERGY: 2665700 6395.6209 12179.1883 5063.8037 248.7740 -113557.0188 1262.3855 2.8105 0.0000 35080.8572 -53323.5788 307.3567 -88404.4360 -53143.2341 307.7628 -12551.0470 -93.7809 454496.8261 -31.1348 -31.3319 SMD 2665800 -25.8576 -2.18717 -22.3558 0 -0 74.745 PRESSURE: 2665800 -11857.5 -52.4945 -90.5922 -52.4945 -11803.2 -160.12 -107.707 -181.232 -14211.1 GPRESSURE: 2665800 265.57 239.3 -56.0136 14.9241 593.717 -191.892 -233.55 -116.595 -1465.61 PRESSAVG: 2665800 716.517 54.5176 43.7309 54.5176 596.453 -69.6256 28.4466 -89.9734 -1224.05 GPRESSAVG: 2665800 705.85 55.5427 34.5198 59.6546 587.119 -61.1336 36.0625 -104.14 -1221.8 ENERGY: 2665800 6423.1705 12264.1119 5066.2435 255.7614 -113673.8232 1170.6795 1.8481 0.0000 35151.6087 -53340.3995 307.9765 -88492.0082 -53150.7032 308.7544 -12623.9180 -202.1078 454437.5211 29.6393 23.7228 SMD 2665900 -25.6101 -1.98558 -22.4886 0 -0 83.9047 PRESSURE: 2665900 -11771.9 55.5866 132.117 55.5866 -11439 -216.788 124.492 -232.425 -12871.1 GPRESSURE: 2665900 525.738 86.4139 99.1217 91.5981 745.063 40.5001 195.357 112.388 -809.569 PRESSAVG: 2665900 678.689 9.61145 -50.2054 9.61145 582.145 -85.4318 -61.7141 -104.776 -1209.39 GPRESSAVG: 2665900 681.896 10.3376 -53.0733 8.21178 574.356 -96.654 -58.1385 -104.31 -1210.66 ENERGY: 2665900 6399.2713 12192.0152 5014.1387 262.8222 -113691.0201 1347.0752 1.0852 0.0000 35128.0505 -53346.5616 307.7701 -88474.6122 -53156.8302 308.9992 -12027.3335 153.7442 454966.3555 17.1493 15.1983 SMD 2666000 -25.3663 -1.98787 -22.3441 0 -0 73.7956 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2666000 -11988.3 -67.2714 -432.805 -67.2714 -11507 -224.701 -438.539 -232.265 -12503.4 GPRESSURE: 2666000 373.631 -61.5288 -85.5182 -186.731 526.085 -178.688 -96.3263 -174.311 -781.341 PRESSAVG: 2666000 627.751 -32.4711 116.233 -32.4711 519.248 -140.51 110.399 -153.478 -1164.26 GPRESSAVG: 2666000 631.753 -46.7628 128.899 -35.1095 525.357 -134.286 99.4126 -145.553 -1171.77 TIMING: 2666000 CPU: 62025.1, 0.0230884/step Wall: 62025.1, 0.0230884/step, 21.3824 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2666000 6392.0746 12383.5383 5013.5420 253.3670 -113569.7978 1186.0472 1.4077 0.0000 35009.5731 -53330.2480 306.7321 -88339.8210 -53150.3750 308.4214 -11999.5618 39.4584 454900.9124 -5.7529 -4.8851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2666000 WRITING COORDINATES TO DCD FILE AT STEP 2666000 WRITING COORDINATES TO RESTART FILE AT STEP 2666000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2666000 FINISHED WRITING RESTART VELOCITIES SMD 2666100 -25.4778 -2.02597 -22.472 0 -0 82.6082 PRESSURE: 2666100 -10788.3 -155.684 59.0844 -155.684 -11268.6 -254.964 44.2073 -243.118 -12400.1 GPRESSURE: 2666100 1183.98 -319.587 87.2937 -113.734 909.078 -289.232 316.659 13.0889 -500.169 PRESSAVG: 2666100 552.281 43.4989 59.5785 43.4989 499.906 -243.505 53.2202 -242.17 -1061.91 GPRESSAVG: 2666100 551.234 38.0348 55.4579 45.5925 493.715 -245.114 52.2309 -238.588 -1056.54 ENERGY: 2666100 6339.7793 12132.6593 5044.2107 268.7623 -114016.0822 1522.0943 0.7515 0.0000 35404.4199 -53303.4048 310.1915 -88707.8247 -53119.9645 308.8502 -11485.6766 530.9621 454615.5999 -3.2416 -3.8644 SMD 2666200 -25.8552 -1.97881 -22.5145 0 -0 85.4932 PRESSURE: 2666200 -11429.4 312.148 -24.7185 312.148 -12404.3 -110.885 -39.6386 -107.927 -13488.8 GPRESSURE: 2666200 748.035 -10.0829 184.759 -40.2529 82.2518 24.8676 103.593 100.694 -1573.38 PRESSAVG: 2666200 707.031 3.88387 27.2591 3.88387 403.57 -221.476 16.0662 -214.829 -1072.06 GPRESSAVG: 2666200 717.138 13.0792 24.7045 9.68504 408.94 -223.892 15.746 -224.68 -1073.66 ENERGY: 2666200 6396.6414 12162.3304 5079.2649 243.4212 -113677.9053 1209.4802 1.7077 0.0000 35275.3175 -53309.7421 309.0604 -88585.0596 -53127.0992 308.4526 -12440.8104 -247.6969 455448.6954 12.8462 17.4729 SMD 2666300 -26.069 -2.09205 -22.498 0 -0 84.2768 PRESSURE: 2666300 -11347.6 17.879 69.8725 17.879 -11974.4 -257.961 48.2268 -263.791 -12842.4 GPRESSURE: 2666300 1083.14 -83.4361 187.308 -99.2485 605.965 106.868 -10.0681 139.382 -719.035 PRESSAVG: 2666300 765.368 -66.5905 32.6969 -66.5905 457.376 -143.77 11.5799 -144.661 -1193.12 GPRESSAVG: 2666300 762.399 -61.9131 40.5672 -62.4188 458.778 -140.433 1.99012 -140.852 -1188.19 ENERGY: 2666300 6550.5529 12274.7279 5056.2003 247.0070 -113859.3383 1410.3462 2.2409 0.0000 34998.1645 -53320.0986 306.6322 -88318.2631 -53146.9026 308.7688 -12054.8372 323.3572 454545.9593 9.8762 10.9964 SMD 2666400 -25.9293 -2.29848 -22.4971 0 -0 84.1446 PRESSURE: 2666400 -11767.8 -234.973 -300.44 -234.973 -11528.5 -75.7586 -324.238 -76.528 -13525.6 GPRESSURE: 2666400 923.898 -95.5627 -48.1233 -237.898 875.302 -88.4467 -177.816 125.211 -1173.93 PRESSAVG: 2666400 706.213 -136.821 62.4604 -136.821 539.228 -92.6665 37.3955 -96.012 -1236.72 GPRESSAVG: 2666400 695.208 -128.914 61.0811 -145.288 538.82 -95.7242 51.001 -95.2705 -1236.27 ENERGY: 2666400 6368.2968 12230.6373 5081.7770 248.4178 -113545.5421 1216.8970 2.2274 0.0000 35005.5785 -53391.7104 306.6971 -88397.2888 -53204.2336 308.5381 -12273.9632 208.4224 455509.0105 2.9061 -0.7472 SMD 2666500 -25.3071 -2.13612 -22.5817 0 -0 89.9569 PRESSURE: 2666500 -11970.7 208.443 -144.163 208.443 -11307.1 46.7887 -167.948 44.9369 -13882.8 GPRESSURE: 2666500 590.447 152.168 -17.4576 -13.4823 839.757 124.914 11.6865 98.4932 -1342.74 PRESSAVG: 2666500 613.665 -110.601 0.979569 -110.601 617.392 -34.4147 -20.6828 -35.7329 -1173.6 GPRESSAVG: 2666500 628.29 -111.665 -2.77106 -113.858 612.128 -38.2379 -19.4267 -33.5823 -1176.54 ENERGY: 2666500 6317.5770 12291.6247 5062.3966 247.9756 -113384.7845 1118.1647 1.6012 0.0000 35028.9774 -53316.4673 306.9021 -88345.4448 -53132.7290 308.1149 -12386.8238 29.1542 455888.4282 19.1506 21.2936 SMD 2666600 -25.0698 -1.76428 -22.3132 0 -0 71.2327 PRESSURE: 2666600 -11766 -339.61 188.892 -339.61 -12271.4 -131.233 165.429 -137.349 -13417 GPRESSURE: 2666600 636.795 -313.967 282.065 -151.273 138.155 159.07 160.221 67.6976 -1331 PRESSAVG: 2666600 684.218 -18.9819 83.7935 -18.9819 543.465 51.3505 55.1668 49.9034 -1319.65 GPRESSAVG: 2666600 672.82 -25.625 75.8703 -18.1545 548.567 59.7523 45.9197 45.0044 -1316.97 ENERGY: 2666600 6268.2003 12292.8745 4989.1998 259.5069 -113507.2552 1166.9914 2.6671 0.0000 35291.4507 -53236.3644 309.2017 -88527.8151 -53050.2949 308.2698 -12484.8039 -185.3490 456286.7505 -30.6546 -31.8607 SMD 2666700 -25.1161 -1.47123 -22.2277 0 -0 65.2218 PRESSURE: 2666700 -11597.8 143.764 161.672 143.764 -11805.3 -308.731 144.614 -310.755 -12901 GPRESSURE: 2666700 617.908 153.446 207.771 166.883 521.454 -124.291 219.398 112.817 -1041.14 PRESSAVG: 2666700 719.113 -24.7373 57.0085 -24.7373 505.282 23.3873 39.8163 21.8601 -1198.28 GPRESSAVG: 2666700 713.62 -11.39 67.9028 -16.7807 507.808 21.5781 40.1725 20.2611 -1193.8 ENERGY: 2666700 6397.1072 12206.6417 5046.4848 238.9239 -113763.9829 1416.3845 2.1947 0.0000 35203.1983 -53253.0477 308.4285 -88456.2461 -53067.1086 308.5054 -12101.3619 32.7411 455314.0176 8.7050 9.2088 SMD 2666800 -24.8928 -1.17183 -22.0645 0 -0 53.8089 PRESSURE: 2666800 -11393.7 -247.728 230.412 -247.728 -11394.7 -197.791 214.473 -210.76 -12407.8 GPRESSURE: 2666800 879.832 -284.597 118.701 -37.216 846.278 -122.204 42.4708 28.2962 -734.56 PRESSAVG: 2666800 595.68 -71.2315 46.2779 -71.2315 509.938 90.3146 32.1857 83.0077 -1215.74 GPRESSAVG: 2666800 604.243 -82.1242 38.0907 -70.0453 512.346 94.5951 37.3452 85.5933 -1226.11 ENERGY: 2666800 6371.5657 12259.8891 5010.7587 239.5260 -113579.8012 1367.5797 2.4052 0.0000 35108.6470 -53219.4297 307.6001 -88328.0767 -53033.5903 308.5449 -11732.0391 330.5166 456158.6839 -36.7077 -36.5056 SMD 2666900 -24.923 -1.65302 -22.3495 0 -0 73.5441 PRESSURE: 2666900 -11633.3 -94.1515 233.502 -94.1515 -12122.2 91.2092 223.224 84.5751 -13532.2 GPRESSURE: 2666900 289.849 12.6593 -69.3152 64.0356 73.6952 54.5989 2.59178 39.7918 -1447.79 PRESSAVG: 2666900 683.358 -146.004 100.427 -146.004 512.471 27.4691 86.2358 18.21 -1247.13 GPRESSAVG: 2666900 679.022 -137.672 107.628 -152.078 513.687 15.0427 79.8835 8.56881 -1238.45 ENERGY: 2666900 6372.3234 12322.8498 5009.0436 249.3404 -113531.4424 1194.1174 0.9369 0.0000 35091.7865 -53291.0445 307.4524 -88382.8310 -53102.9707 307.9419 -12429.2001 -361.4145 457149.7329 -17.1019 -15.2461 SMD 2667000 -25.0265 -2.16294 -22.6074 0 -0 91.3906 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2667000 -11269.2 -299.788 232.218 -299.788 -11606.8 -45.4138 230.173 -53.5782 -13456.9 GPRESSURE: 2667000 1069.75 -46.0549 55.2279 -218.398 532.616 -114.103 89.1602 135.322 -1050.87 PRESSAVG: 2667000 675.573 -42.4101 44.9863 -42.4101 547.016 -118.993 37.8296 -125.828 -1213.32 GPRESSAVG: 2667000 676.516 -52.1251 52.158 -41.7752 533.562 -120.359 37.4215 -116.572 -1210.96 TIMING: 2667000 CPU: 62048.3, 0.0231842/step Wall: 62048.3, 0.0231842/step, 21.4647 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2667000 6354.6612 12257.7073 5037.1085 268.8095 -113497.7552 1212.2698 0.9178 0.0000 35072.5628 -53293.7184 307.2840 -88366.2812 -53107.0555 308.9549 -12110.9930 183.8315 455929.8547 3.0912 -0.2954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2667000 WRITING COORDINATES TO DCD FILE AT STEP 2667000 WRITING COORDINATES TO RESTART FILE AT STEP 2667000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2667000 FINISHED WRITING RESTART VELOCITIES SMD 2667100 -25.1434 -2.19915 -22.7676 0 -0 102.454 PRESSURE: 2667100 -11906.4 -189.014 241.729 -189.014 -11695.9 -2.35699 232.014 3.29734 -13087 GPRESSURE: 2667100 161.838 -82.1061 28.0348 -172.705 371.697 -107.96 196.377 -47.348 -1229.14 PRESSAVG: 2667100 568.687 -58.3789 136.806 -58.3789 650.217 58.1978 131.667 59.7387 -1240.56 GPRESSAVG: 2667100 566.901 -56.527 128.735 -70.4761 655.281 55.7089 125.236 58.5645 -1246.83 ENERGY: 2667100 6406.3181 12380.6847 5038.4514 247.3699 -113365.2755 956.7361 0.9444 0.0000 35059.9623 -53274.8086 307.1736 -88334.7709 -53091.3440 308.9681 -12229.7584 -231.8698 456682.5236 -7.2187 -8.2156 SMD 2667200 -24.7418 -1.9823 -22.377 0 -0 75.2434 PRESSURE: 2667200 -11351.2 445.056 385.129 445.056 -11395.9 252.124 361.698 243.996 -12941.8 GPRESSURE: 2667200 575.823 138.644 128.95 276.134 890.409 139.158 134.097 151.972 -887.44 PRESSAVG: 2667200 654.964 -26.5417 113.465 -26.5417 605.199 22.1701 91.1307 15.5428 -1184.21 GPRESSAVG: 2667200 661.284 -32.7286 112.514 -15.5525 605.876 35.9991 96.0833 18.9486 -1178.53 ENERGY: 2667200 6344.4499 12224.7216 4997.8858 256.9247 -113636.5932 1330.8594 0.9890 0.0000 35248.7515 -53232.0113 308.8276 -88480.7628 -53046.5202 308.3310 -11896.2840 192.9304 455570.0819 25.3170 29.5447 SMD 2667300 -24.5696 -1.93303 -22.4147 0 -0 77.799 PRESSURE: 2667300 -11628.3 300.463 197.195 300.463 -11495.3 -51.7188 171.793 -58.2164 -13318.4 GPRESSURE: 2667300 524.711 367.487 140.693 250.933 464.174 -100.173 31.9767 -144.478 -1118.05 PRESSAVG: 2667300 688.321 -17.7837 111.207 -17.7837 564.186 -34.0274 88.853 -40.6979 -1257.21 GPRESSAVG: 2667300 691.234 -21.5679 115.327 -14.7133 567.598 -33.9668 85.5918 -52.6098 -1254.84 ENERGY: 2667300 6224.7098 12314.3296 5067.5351 255.5981 -113437.5568 1088.7842 1.3748 0.0000 35203.5211 -53281.7041 308.4314 -88485.2252 -53094.8247 308.5280 -12147.3723 -43.0545 456887.7463 -1.5685 1.3321 SMD 2667400 -24.5012 -1.72419 -22.3723 0 -0 74.7808 PRESSURE: 2667400 -11757 301.797 444.907 301.797 -11368.6 -58.6752 429.441 -55.8877 -13583.5 GPRESSURE: 2667400 331.532 241.803 392.527 93.6673 216.537 -71.0331 450.232 144.784 -1697.11 PRESSAVG: 2667400 631.445 38.4866 76.1734 38.4866 527.879 -58.0289 54.2243 -58.5822 -1178.71 GPRESSAVG: 2667400 626.722 45.4629 70.2919 31.4477 516.755 -63.5999 66.2451 -57.0184 -1176.21 ENERGY: 2667400 6337.7241 12132.1927 5015.7703 234.8457 -113379.7245 1011.5202 0.8524 0.0000 35399.3621 -53247.4571 310.1472 -88646.8192 -53051.9976 308.0689 -12236.3515 -383.0149 457509.7119 -6.4618 -10.9114 SMD 2667500 -24.7554 -2.29148 -22.4936 0 -0 83.1378 PRESSURE: 2667500 -11732.3 41.0147 398.823 41.0147 -10933.2 -364.427 396.408 -364.52 -13346.6 GPRESSURE: 2667500 589.011 -69.4249 259.496 -131.751 941.63 -47.4557 137.504 -97.5397 -1425.86 PRESSAVG: 2667500 611.018 24.9617 128.57 24.9617 637.528 34.3206 117.685 35.0269 -1275.71 GPRESSAVG: 2667500 613.256 13.7836 132.212 35.6684 640.741 41.3746 115.165 43.8063 -1277.75 ENERGY: 2667500 6364.2252 12122.7278 5047.5194 237.2467 -113623.0549 1421.4420 1.0575 0.0000 35174.2518 -53254.5844 308.1749 -88428.8362 -53074.6420 308.8795 -12004.0201 34.9268 456254.2942 -9.0553 -7.9182 SMD 2667600 -25.2997 -2.13286 -22.1916 0 -0 62.085 PRESSURE: 2667600 -11823 191.094 225.858 191.094 -11744.9 -639.465 221.501 -646.188 -13598.1 GPRESSURE: 2667600 557.644 103.745 38.5522 34.8278 304.643 -264.383 18.4608 -467.971 -1293.86 PRESSAVG: 2667600 614.92 2.8719 167.353 2.8719 644.387 -74.6912 166.057 -78.7938 -1242.89 GPRESSAVG: 2667600 611.275 11.5664 172.931 -3.64367 640.053 -75.8727 159.192 -87.878 -1236.6 ENERGY: 2667600 6422.1088 12253.1734 5042.0185 249.3524 -113661.5853 1326.1157 0.5763 0.0000 35113.2786 -53254.9616 307.6407 -88368.2403 -53077.1495 307.9405 -12388.6534 -143.8582 457055.8944 5.4712 4.9098 SMD 2667700 -25.6256 -2.50477 -22.5632 0 -0 87.8383 PRESSURE: 2667700 -11554.2 101.023 585.749 101.023 -11103.2 -223.325 582.433 -223.35 -13536.4 GPRESSURE: 2667700 764.519 -31.8635 508.945 50.5351 741.836 50.7126 370.156 -93.8402 -1390.04 PRESSAVG: 2667700 715.074 80.3161 122.099 80.3161 623.663 -91.4636 118.291 -96.4848 -1260.72 GPRESSAVG: 2667700 721.452 76.928 116.136 88.0114 626.268 -98.9085 118.779 -92.1175 -1273.98 ENERGY: 2667700 6372.3391 12282.7256 5053.4985 266.0293 -113699.0565 1321.0391 0.6780 0.0000 35092.0820 -53310.6650 307.4550 -88402.7470 -53121.0825 308.3737 -12064.6014 38.7724 457126.1846 26.0071 24.5809 SMD 2667800 -25.6118 -2.86831 -22.523 0 -0 84.974 PRESSURE: 2667800 -11200.2 105.846 148.502 105.846 -11125.6 -38.7597 139.697 -40.7053 -13488.6 GPRESSURE: 2667800 959.723 -25.7619 59.9259 61.1426 773.597 -4.65976 95.7472 -209.181 -1252.78 PRESSAVG: 2667800 629.789 101.182 162.294 101.182 607.676 -32.1296 155.765 -35.6057 -1239.13 GPRESSAVG: 2667800 624.26 105.857 158.085 89.5071 615.731 -29.8193 163.449 -40.1177 -1230.67 ENERGY: 2667800 6394.2473 12290.5303 5000.8788 243.0831 -113582.1787 1270.7312 0.8009 0.0000 35092.3630 -53289.5441 307.4575 -88381.9071 -53111.8197 307.5352 -11938.1403 160.1799 457821.2420 -0.5553 3.1067 SMD 2667900 -25.2277 -2.7721 -22.5841 0 -0 89.1468 PRESSURE: 2667900 -11804.3 655.213 103.764 655.213 -11336.9 101.644 104.326 91.5771 -13697.7 GPRESSURE: 2667900 694.359 360.925 -40.3549 256.153 827.717 -18.1872 86.9781 -18.4939 -1191.05 PRESSAVG: 2667900 506.799 90.9084 120.776 90.9084 680.467 30.7645 112.927 26.7579 -1286.59 GPRESSAVG: 2667900 509.786 90.0236 119.308 98.6975 681.589 25.0387 107.781 31.0943 -1284.22 ENERGY: 2667900 6536.3061 12169.9967 4965.5673 250.7289 -113679.6985 1270.3800 2.0604 0.0000 35077.7272 -53406.9319 307.3292 -88484.6591 -53229.0197 308.5975 -12279.6427 110.3415 457285.0348 -33.1091 -30.9479 SMD 2668000 -25.3787 -2.63248 -22.7668 0 -0 101.774 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2668000 -11995.4 380.639 -42.2848 380.639 -11527 17.2029 -36.088 10.5712 -13508 GPRESSURE: 2668000 567.999 169.195 -56.5433 247.507 629.782 -100.933 90.251 -161.007 -1357.48 PRESSAVG: 2668000 634.522 103.029 91.8736 103.029 657.46 120.911 92.8953 110.307 -1279.35 GPRESSAVG: 2668000 638.738 100.854 92.8288 103.697 657.601 123.07 97.4084 103.248 -1295 TIMING: 2668000 CPU: 62071.3, 0.0230736/step Wall: 62071.3, 0.0230736/step, 21.3559 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2668000 6504.2175 12313.5524 5006.5289 239.9618 -113849.6060 1367.8354 1.4178 0.0000 35009.3084 -53406.7836 306.7298 -88416.0920 -53225.7025 308.2797 -12343.4641 -53.2319 456966.8656 4.2095 0.4477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2668000 WRITING COORDINATES TO DCD FILE AT STEP 2668000 WRITING COORDINATES TO RESTART FILE AT STEP 2668000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2668000 FINISHED WRITING RESTART VELOCITIES SMD 2668100 -25.2149 -2.65414 -23.0397 0 -0 120.663 PRESSURE: 2668100 -12499.3 148.335 194.409 148.335 -11827 493.304 186.677 480.451 -13566.9 GPRESSURE: 2668100 -67.7231 176.463 110.279 93.1335 242.946 255.155 256.135 439.075 -1429.78 PRESSAVG: 2668100 668.348 150.871 68.627 150.871 644.109 91.7918 66.0066 85.065 -1268.54 GPRESSAVG: 2668100 660.442 150.59 70.661 158.458 644.311 98.6245 67.7177 91.7767 -1255.29 ENERGY: 2668100 6405.8356 12373.1284 4972.0604 238.6040 -113431.6908 963.7917 0.8769 0.0000 35000.4729 -53476.9209 306.6524 -88477.3938 -53285.6248 308.1957 -12631.0313 -418.1849 456899.1094 14.6388 16.4877 SMD 2668200 -25.3324 -2.48923 -22.6337 0 -0 92.3875 PRESSURE: 2668200 -11670.7 -12.3558 425.82 -12.3558 -12034.2 344.563 416.439 342.281 -13122.6 GPRESSURE: 2668200 1023.68 49.42 256.778 120.518 325.532 221.882 317.945 143.725 -763.739 PRESSAVG: 2668200 662.753 133.962 251.736 133.962 462.135 46.7843 243.426 40.0579 -1204.51 GPRESSAVG: 2668200 668.542 142.08 247.561 132.962 461.011 33.6327 238.51 35.6202 -1206.7 ENERGY: 2668200 6351.0009 12264.9543 4932.1089 256.2317 -113970.4756 1515.3219 0.7732 0.0000 35306.0987 -53343.9860 309.3301 -88650.0847 -53165.8727 308.2198 -12275.8328 195.1585 455229.8949 -26.5411 -25.7141 LDB: ============= START OF LOAD BALANCING ============== 62120.4 LDB: ============== END OF LOAD BALANCING =============== 62120.4 SMD 2668300 -25.6043 -2.80938 -22.537 0 -0 85.5957 PRESSURE: 2668300 -12001.6 -318.488 114.604 -318.488 -11663.4 -18.3383 115.674 -24.5287 -13782.7 GPRESSURE: 2668300 482.191 -111.272 102.975 -290.447 592.948 -91.8988 103.033 17.7794 -1526.2 PRESSAVG: 2668300 670.823 72.3297 112.73 72.3297 551.208 51.3662 112.493 45.5787 -1214.1 GPRESSAVG: 2668300 664.942 72.1101 113.827 65.0236 545.039 69.2785 121.205 42.4034 -1217.57 ENERGY: 2668300 6441.0205 12301.8854 4971.1586 247.2083 -113583.2217 1208.1958 1.5335 0.0000 35102.6719 -53309.5477 307.5478 -88412.2196 -53130.5880 309.1782 -12482.5840 -150.3528 456139.5024 2.6425 -2.5292 LDB: ============= START OF LOAD BALANCING ============== 62122.7 LDB: TIME 62122.7 LOAD: AVG 1.54184 MAX 1.5806 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25754 LDB: TIME 62122.7 LOAD: AVG 1.54184 MAX 1.5806 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25754 LDB: ============== END OF LOAD BALANCING =============== 62122.7 SMD 2668400 -25.8501 -2.60126 -22.1564 0 -0 59.0834 PRESSURE: 2668400 -12018.2 67.4324 406.588 67.4324 -11962.9 94.1715 386.611 94.3683 -13331.5 GPRESSURE: 2668400 502.514 178.409 386.818 33.7785 546.703 17.2156 267.685 237.771 -1211.99 PRESSAVG: 2668400 593.385 11.5519 131.112 11.5519 683.107 2.43139 121.119 -1.06953 -1246.91 GPRESSAVG: 2668400 588.936 8.02741 138.227 11.7221 686.599 -12.8817 108.964 6.52157 -1244.42 ENERGY: 2668400 6370.4691 12104.4075 5001.4943 254.1889 -113789.5279 1375.3094 2.7187 0.0000 35298.8822 -53382.0578 309.2669 -88680.9400 -53193.5938 308.3098 -12437.5459 -54.2566 455722.6244 9.8621 10.3723 SMD 2668500 -25.5882 -2.48046 -22.5046 0 -0 83.2062 PRESSURE: 2668500 -11298 -279.516 73.101 -279.516 -11624.6 80.2698 43.7517 75.4487 -13637.8 GPRESSURE: 2668500 901.4 -134.911 46.1793 -126.708 533.441 52.0263 22.2389 151.69 -1734.02 PRESSAVG: 2668500 563.864 48.3516 158.351 48.3516 670.843 58.5624 133.711 55.4875 -1227.02 GPRESSAVG: 2668500 571.107 53.4231 168.962 48.6818 661.883 70.6178 137.568 54.0257 -1235.13 ENERGY: 2668500 6433.6775 12284.0606 4984.6404 257.6269 -113556.1530 1092.5993 4.0714 0.0000 35175.6349 -53323.8421 308.1870 -88499.4769 -53142.2665 308.3940 -12186.7871 -99.7279 456952.9131 2.5609 -0.7133 SMD 2668600 -25.4514 -1.57856 -22.7153 0 -0 97.7787 PRESSURE: 2668600 -11946.1 -124.115 685.771 -124.115 -11584 -248.487 668.497 -247.128 -14167 GPRESSURE: 2668600 169.558 4.55296 353.165 -6.3176 295.699 -9.78088 340.045 -13.7199 -1949.52 PRESSAVG: 2668600 626.104 79.8185 131.465 79.8185 735.02 36.5918 106.156 35.7358 -1361.59 GPRESSAVG: 2668600 620.411 64.6947 122.574 85.6137 739.452 32.1649 106.691 36.822 -1354.41 ENERGY: 2668600 6311.8740 12335.8184 4981.5741 256.5213 -113554.6336 1170.2215 2.9421 0.0000 35180.1117 -53315.5704 308.2263 -88495.6821 -53120.4331 308.4267 -12565.6794 -494.7534 457166.8586 -0.1542 1.8169 SMD 2668700 -25.3206 -1.38326 -22.8731 0 -0 108.669 PRESSURE: 2668700 -11048.5 53.6631 293.162 53.6631 -10714.5 -218.858 266.869 -210.465 -12794.3 GPRESSURE: 2668700 1090.71 105.313 169.127 101.214 993.404 35.6825 126.855 -56.1014 -568.258 PRESSAVG: 2668700 556.076 5.78629 161.915 5.78629 654.926 -16.0283 142.282 -14.3347 -1245.99 GPRESSAVG: 2668700 569.328 19.7215 161.34 3.53847 649.726 -8.80125 137.548 -13.902 -1244.1 ENERGY: 2668700 6373.4487 12314.5956 5015.4192 242.6992 -113774.4734 1411.0773 3.2995 0.0000 35141.8815 -53272.0524 307.8913 -88413.9338 -53090.7357 308.1908 -11519.0991 505.2865 456329.4723 -11.6637 -8.3482 SMD 2668800 -24.9704 -1.81082 -22.8476 0 -0 106.83 PRESSURE: 2668800 -12314.6 187.817 402.468 187.817 -11181.4 -229.784 374.28 -226.317 -13446.1 GPRESSURE: 2668800 87.692 -75.701 244.07 -19.146 607.867 -74.6143 250.288 -95.7578 -1330.4 PRESSAVG: 2668800 600.01 99.5503 235.516 99.5503 705.191 -25.5509 206.787 -21.2676 -1271.96 GPRESSAVG: 2668800 595.458 91.6933 230.328 100.936 712.749 -21.9291 204.823 -28.8123 -1278.64 ENERGY: 2668800 6368.5098 12186.5010 5062.1837 249.9776 -113391.3503 1159.7313 3.9753 0.0000 35028.1482 -53332.3233 306.8948 -88360.4715 -53140.4496 308.0975 -12314.0346 -211.6137 457185.9352 11.0801 9.8547 SMD 2668900 -24.9317 -2.31381 -22.3987 0 -0 75.5741 PRESSURE: 2668900 -11940.1 -73.7731 167.44 -73.7731 -11344.9 -352.241 146.935 -346.167 -13413.3 GPRESSURE: 2668900 626.981 -88.0902 165.109 -147.028 638.765 -214.225 200.344 -46.9747 -1207.31 PRESSAVG: 2668900 592.617 -51.3646 168.535 -51.3646 615.304 -12.7827 138.41 -5.01624 -1165.43 GPRESSAVG: 2668900 594.724 -45.136 175.317 -51.4289 617.099 -13.7356 148.399 5.53175 -1159 ENERGY: 2668900 6358.7097 12289.2131 5021.7378 249.0838 -113421.9490 1053.7632 1.4046 0.0000 35142.6946 -53305.3424 307.8984 -88448.0369 -53123.6627 308.2043 -12232.7278 19.4778 456768.1224 14.1647 17.6078 SMD 2669000 -24.3623 -2.00796 -22.5265 0 -0 84.3856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2669000 -11965.5 -429.039 178.944 -429.039 -11254.9 -156.872 154.067 -153.389 -13403.6 GPRESSURE: 2669000 713.526 -332.118 132.517 -392.154 672.356 21.313 177.791 186.928 -1120.73 PRESSAVG: 2669000 689.675 -12.7742 157.44 -12.7742 587.662 24.3838 133.706 28.315 -1363.12 GPRESSAVG: 2669000 680.684 -25.6376 157.039 -9.71387 584.445 10.1847 128.185 22.8187 -1358.74 TIMING: 2669000 CPU: 62094.5, 0.0231495/step Wall: 62094.5, 0.0231495/step, 21.4197 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2669000 6339.3904 12249.1225 5017.7007 245.5482 -113381.7444 1202.7361 1.0960 0.0000 35023.7582 -53302.3923 306.8564 -88326.1505 -53121.1507 307.6929 -12208.0130 88.3853 456158.0924 -28.5930 -31.2040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2669000 WRITING COORDINATES TO DCD FILE AT STEP 2669000 WRITING COORDINATES TO RESTART FILE AT STEP 2669000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2669000 FINISHED WRITING RESTART VELOCITIES SMD 2669100 -23.884 -1.3231 -22.9679 0 -0 114.982 PRESSURE: 2669100 -12157.3 -52.4687 361.707 -52.4687 -11644.4 115.234 341.378 114.047 -13739.4 GPRESSURE: 2669100 275.204 99.8967 356.743 48.2015 507.577 -47.7682 171.61 222.596 -1468.48 PRESSAVG: 2669100 611.942 97.1484 154.761 97.1484 666.987 13.2151 131.615 15.438 -1244.39 GPRESSAVG: 2669100 606.618 104.792 147.225 92.1571 663.782 14.7285 133.025 14.4508 -1257.18 ENERGY: 2669100 6370.4559 12174.3890 5002.2016 250.0162 -113432.9089 1049.5618 1.1709 0.0000 35291.3520 -53293.7615 309.2009 -88585.1135 -53105.3325 307.6900 -12513.7114 -228.5681 456244.9447 11.5133 4.4061 SMD 2669200 -24.1179 -1.51384 -23.0534 0 -0 120.852 PRESSURE: 2669200 -11486.2 519.341 74.5094 519.341 -10918.3 -354.629 56.1311 -355.798 -13141.6 GPRESSURE: 2669200 654.708 318.543 216.281 293.484 998.661 -442.382 197.541 -247.632 -847.139 PRESSAVG: 2669200 658.654 74.2956 128.519 74.2956 657.217 -45.7911 108.873 -47.2983 -1314.2 GPRESSAVG: 2669200 666.18 84.588 124.25 64.8913 651.419 -48.8814 108.528 -34.659 -1310.43 ENERGY: 2669200 6384.7219 12290.8658 5012.7445 235.3350 -113648.3124 1396.0292 1.9243 0.0000 35139.8408 -53186.8509 307.8734 -88326.6917 -53003.6546 308.1017 -11848.6939 268.7433 456164.5891 0.5578 2.3883 SMD 2669300 -24.6768 -2.02168 -23.1243 0 -0 125.706 PRESSURE: 2669300 -11630.1 267.391 -82.7714 267.391 -11370.4 535.046 -100.408 542.555 -13156.1 GPRESSURE: 2669300 564.682 91.5647 14.6905 180.19 434.162 191.172 -74.4077 241.313 -1280.47 PRESSAVG: 2669300 680.335 69.3467 75.7258 69.3467 632.601 90.2603 57.118 91.6729 -1295.49 GPRESSAVG: 2669300 682.052 63.9093 88.8666 80.9453 637.138 88.4125 53.664 82.0913 -1301.96 ENERGY: 2669300 6339.3643 12270.5806 5059.3971 240.6256 -113342.6753 1226.2934 1.4009 0.0000 34968.1826 -53236.8308 306.3695 -88205.0134 -53050.8618 308.1198 -12052.2057 -93.8769 456157.8114 5.8164 5.7437 SMD 2669400 -24.9174 -2.07229 -22.8678 0 -0 107.82 PRESSURE: 2669400 -11083.5 -11.5184 438.818 -11.5184 -11926.1 124.035 413.543 129.155 -14062 GPRESSURE: 2669400 753.723 18.1754 73.1394 24.6909 343.665 128.791 163.253 130.596 -1831.51 PRESSAVG: 2669400 838.102 -3.97295 61.9865 -3.97295 536.301 47.3517 43.5952 55.3804 -1440.25 GPRESSAVG: 2669400 840.489 -2.21844 62.0104 -16.4438 545.091 54.0151 51.0014 44.614 -1430.02 ENERGY: 2669400 6379.2133 12288.0463 5056.7286 222.0674 -113459.6501 1212.4933 3.2433 0.0000 35196.5667 -53101.2911 308.3704 -88297.8578 -52919.3390 308.7059 -12357.2112 -244.7072 455037.6781 -21.9494 -14.8144 SMD 2669500 -25.3172 -2.61699 -23.2305 0 -0 132.945 PRESSURE: 2669500 -11886.7 452.531 127.755 452.531 -11905.1 -49.7454 105.613 -37.0274 -13061.8 GPRESSURE: 2669500 376.537 351.973 38.2826 198.302 562.55 50.9214 -44.9244 232.49 -1117.41 PRESSAVG: 2669500 684.562 67.8545 126.918 67.8545 680.595 59.0803 101.401 68.1617 -1275.82 GPRESSAVG: 2669500 685.827 65.5746 113.274 69.8989 689.689 63.569 102.801 90.5449 -1278.18 ENERGY: 2669500 6369.4291 12335.0270 5002.1318 248.2957 -113644.3820 1280.2067 3.9112 0.0000 35245.5806 -53159.8000 308.7999 -88405.3806 -52976.1602 309.2810 -12284.5578 -59.4396 454322.3600 29.7780 32.4452 SMD 2669600 -25.8494 -2.69813 -23.2745 0 -0 135.933 PRESSURE: 2669600 -11583.8 43.8452 94.6152 43.8452 -11154.9 -200.344 61.9756 -193.536 -13201.9 GPRESSURE: 2669600 696.146 -21.5535 -42.7715 50.2593 853.217 -38.6954 112.07 30.5397 -1241.54 PRESSAVG: 2669600 665.907 32.0142 97.3349 32.0142 671.75 -14.1715 67.5275 -2.90414 -1270.65 GPRESSAVG: 2669600 661.031 34.4462 105.793 34.1246 660.376 -19.6729 55.4115 -10.2142 -1266.89 ENERGY: 2669600 6376.4332 12344.9310 5043.6974 240.7520 -113473.1841 1283.2871 1.9028 0.0000 34941.4665 -53240.7141 306.1354 -88182.1806 -53058.7188 308.0979 -11980.2069 102.6086 454421.9383 22.3361 18.1736 SMD 2669700 -24.6422 -2.09748 -23.4898 0 -0 150.826 PRESSURE: 2669700 -11843.1 156.555 326.737 156.555 -11510.6 244.705 292.762 251.824 -13701.6 GPRESSURE: 2669700 659.602 168.978 223.906 -132.086 584.301 83.5139 199.527 246.028 -1424.29 PRESSAVG: 2669700 739.558 46.9523 88.4637 46.9523 530.72 46.0293 51.9096 52.186 -1324.59 GPRESSAVG: 2669700 743.25 37.6047 90.3974 59.0402 525.869 49.5538 53.957 34.3932 -1324.98 ENERGY: 2669700 6400.0237 12251.6406 5049.4874 236.6131 -113188.0320 1021.2014 3.4084 0.0000 34982.7387 -53242.9188 306.4970 -88225.6574 -53054.2781 307.9574 -12351.7539 -60.1285 455383.9672 -18.1052 -18.6190 SMD 2669800 -23.8338 -1.91685 -23.3778 0 -0 142.973 PRESSURE: 2669800 -11459.2 290.104 277.731 290.104 -11420.5 89.873 251.013 89.9152 -12940.2 GPRESSURE: 2669800 883.07 99.3266 294.494 291.936 758.198 180.011 285.265 143.017 -774.314 PRESSAVG: 2669800 706.096 36.8981 182.995 36.8981 657.973 99.7167 151.331 103.065 -1345.18 GPRESSAVG: 2669800 709.899 43.4144 189.962 30.0462 664.687 106.308 152.926 112.352 -1354.69 ENERGY: 2669800 6373.9616 12324.8774 4976.1886 260.9862 -113550.3425 1262.5312 2.2109 0.0000 35142.9832 -53206.6034 307.9010 -88349.5866 -53024.7299 308.4397 -11939.9502 288.9848 453852.9737 6.2945 6.6304 SMD 2669900 -24.1027 -1.85672 -23.078 0 -0 122.076 PRESSURE: 2669900 -11596.4 65.4131 398.92 65.4131 -11424.6 44.3582 376.917 40.2882 -13734.6 GPRESSURE: 2669900 650.46 -68.5644 189.981 39.1319 831.646 -110.519 221.775 -41.1179 -1315.62 PRESSAVG: 2669900 661.127 106.865 257.65 106.865 540.468 71.2264 231.532 68.598 -1290.21 GPRESSAVG: 2669900 653.102 99.3532 244.162 116.487 545.688 59.6885 229.578 77.1227 -1282.81 ENERGY: 2669900 6331.7728 12327.0105 4968.2620 255.1314 -113202.6434 855.8306 3.9917 0.0000 35093.5578 -53367.0865 307.4679 -88460.6444 -53184.2855 308.6607 -12251.8748 55.4939 454153.2836 -29.5395 -28.0061 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2670000 -24.004 -2.0765 -22.8992 0 -0 109.581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2670000 -12087.6 471.948 399.131 471.948 -12213.4 102.164 376.779 104.158 -13812.8 GPRESSURE: 2670000 386.167 244.181 184.121 343.541 402.795 4.32739 290.399 9.70424 -1489.31 PRESSAVG: 2670000 716.375 137.095 206.69 137.095 638.257 89.7604 181.659 87.1497 -1284.93 GPRESSAVG: 2670000 722.523 143.81 216.546 124.827 636.476 87.9188 180.04 76.9824 -1283.39 TIMING: 2670000 CPU: 62117.6, 0.0231605/step Wall: 62117.6, 0.0231605/step, 21.4234 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670000 6316.7796 12321.3093 5045.3166 239.5114 -113236.2037 937.4106 2.8897 0.0000 35110.2902 -53262.6962 307.6145 -88372.9865 -53079.1837 307.4590 -12704.5955 -233.4506 453934.4061 23.2341 25.2041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2670000 WRITING COORDINATES TO DCD FILE AT STEP 2670000 WRITING COORDINATES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART VELOCITIES SMD 2670100 -24.2301 -2.28971 -22.6014 0 -0 88.8211 PRESSURE: 2670100 -11629.4 256.262 147.356 256.262 -11835.2 198.293 130.982 189.643 -13782.9 GPRESSURE: 2670100 705.568 178.086 135.105 142.005 494.383 120.256 222.338 140.925 -1400.41 PRESSAVG: 2670100 623.141 166.289 215.556 166.289 593.91 82.1233 195.838 77.2258 -1235.14 GPRESSAVG: 2670100 617.555 176.017 210.633 159.343 590.996 83.4066 204.448 69.3688 -1236.46 ENERGY: 2670100 6269.2973 12343.6481 5054.2321 264.8005 -113487.1233 1050.4985 2.0464 0.0000 35251.5152 -53251.0852 308.8519 -88502.6004 -53065.1513 309.1075 -12415.8507 -66.8193 453338.9429 -6.0311 -9.3041 SMD 2670200 -24.3097 -2.90025 -22.7459 0 -0 98.7953 PRESSURE: 2670200 -12127.5 -312.852 140.564 -312.852 -11600.1 380.137 132.221 368.626 -12700.1 GPRESSURE: 2670200 633.728 -187.329 39.2911 -257.295 840.098 149.001 85.2131 55.2616 -959.547 PRESSAVG: 2670200 576.946 108.715 330.623 108.715 571.241 -9.25293 317.166 -17.2969 -1170.76 GPRESSAVG: 2670200 580.544 94.4995 334.155 117.992 574.203 -6.74529 306.054 -5.35331 -1174.29 ENERGY: 2670200 6288.6603 12250.3774 5104.0219 256.7985 -113441.0451 1065.0958 1.0687 0.0000 35208.2787 -53266.7438 308.4730 -88475.0225 -53084.7194 309.2598 -12142.5938 171.4259 454370.6134 -7.5234 -6.5150 SMD 2670300 -23.817 -2.70574 -22.7406 0 -0 98.3578 PRESSURE: 2670300 -11776.5 -274.145 299.735 -274.145 -11583.7 49.2889 291.196 24.0255 -13112.2 GPRESSURE: 2670300 911.37 -116.695 77.2653 -159.25 568.2 33.732 133.186 -34.3725 -906.187 PRESSAVG: 2670300 547.997 38.1766 215.371 38.1766 585.431 -2.14618 208.446 -20.6711 -1145.79 GPRESSAVG: 2670300 554.397 49.698 221.796 36.1003 585.174 2.79308 217.605 -18.5218 -1146.75 ENERGY: 2670300 6373.5836 12295.7186 5069.6504 257.1682 -113379.9093 1112.2106 3.1171 0.0000 35087.7361 -53180.7247 307.4169 -88268.4608 -52990.9254 308.2072 -12157.4589 191.1277 455226.1470 -4.1208 -2.3934 SMD 2670400 -23.2302 -2.04278 -22.718 0 -0 96.7179 PRESSURE: 2670400 -12061 143.753 93.8728 143.753 -12239.8 -176.029 100.443 -199.839 -13472.6 GPRESSURE: 2670400 278.907 121.042 -68.8033 127.819 11.1651 -85.2501 133.895 -165.395 -1453.46 PRESSAVG: 2670400 611.225 75.666 100.815 75.666 481.476 -31.6355 97.3137 -55.5758 -1055.41 GPRESSAVG: 2670400 603.317 68.8699 95.8066 74.82 476.547 -32.2517 98.8718 -47.5065 -1047.85 ENERGY: 2670400 6327.6326 12357.4199 5029.4991 254.9618 -113180.3611 852.5326 3.6199 0.0000 35155.1461 -53199.5490 308.0075 -88354.6951 -53012.4395 308.5144 -12591.1464 -387.7951 455794.8828 12.4300 10.6696 SMD 2670500 -23.7136 -2.0435 -22.5671 0 -0 86.1627 PRESSURE: 2670500 -11800.9 120.674 234.312 120.674 -12135.1 -186.497 242.59 -202.625 -13081.2 GPRESSURE: 2670500 626.963 151.417 337.497 -70.1415 283.36 78.0706 119.861 -17.7265 -934.371 PRESSAVG: 2670500 543.798 117.676 266.843 117.676 458.892 1.05717 274.76 -21.5064 -1021.58 GPRESSAVG: 2670500 535.459 118.253 265.093 115.388 458.688 1.55569 276.676 -24.5119 -1023.48 ENERGY: 2670500 6403.5224 12168.7555 5034.0471 236.9055 -113298.2788 1069.4373 2.1086 0.0000 35194.8269 -53188.6756 308.3552 -88383.5025 -53003.0903 308.9885 -12339.0618 -8.0162 455500.7394 -6.2983 -9.7773 SMD 2670600 -23.7347 -2.50412 -22.3948 0 -0 74.1207 PRESSURE: 2670600 -12011.2 137.952 437.004 137.952 -11398 -418.332 438.125 -435.385 -13278.7 GPRESSURE: 2670600 398.444 7.67097 238.632 51.4124 682.061 -304.415 369.425 -281.766 -926.595 PRESSAVG: 2670600 630.008 -6.61323 114.65 -6.61323 531.9 -3.92869 116.583 -18.7735 -1073.88 GPRESSAVG: 2670600 639.037 -3.69009 121.644 -10.3537 534.325 -9.36191 107.932 -17.7508 -1074.88 ENERGY: 2670600 6290.7888 12171.6199 5013.7328 246.3147 -113456.2570 1204.2450 2.4354 0.0000 35330.3888 -53196.7316 309.5429 -88527.1204 -53007.6949 309.4704 -12229.2865 51.3032 455680.9003 29.3419 32.8278 SMD 2670700 -24.0585 -2.4261 -22.9512 0 -0 112.709 PRESSURE: 2670700 -10982.5 13.8962 -20.8713 13.8962 -11041.9 -93.8202 -13.5418 -109.495 -12644.5 GPRESSURE: 2670700 852.95 169.897 -66.5737 68.6289 1112.13 -77.7138 -13.6025 -48.5929 -601.687 PRESSAVG: 2670700 577.924 97.9307 121.122 97.9307 426.025 -29.0846 127.117 -44.6193 -1070.54 GPRESSAVG: 2670700 574.256 92.0617 107.367 107.975 423.424 -27.5359 142.829 -48.5335 -1069.35 ENERGY: 2670700 6293.5139 12229.9927 5020.7358 249.9557 -113718.5097 1421.9272 1.8072 0.0000 35222.7717 -53277.8054 308.6000 -88500.5771 -53084.8827 308.5573 -11556.2930 454.4635 454730.5349 -22.1985 -23.8889 SMD 2670800 -24.3197 -2.18189 -22.9064 0 -0 109.525 PRESSURE: 2670800 -11754.4 121.414 251.83 121.414 -11731 -115.574 270.459 -129.919 -13610.8 GPRESSURE: 2670800 339.075 -96.3082 70.7727 167.54 464.959 -114.624 -32.55 -39.1158 -1290.23 PRESSAVG: 2670800 651.428 33.6167 153.374 33.6167 564.195 -118.227 168.677 -131.636 -1173.22 GPRESSAVG: 2670800 655.277 36.3562 160.781 33.8193 567.124 -119.224 162.053 -133.617 -1169.48 ENERGY: 2670800 6286.6306 12300.2684 4971.3661 259.2534 -113319.0370 1221.7921 4.0859 0.0000 35063.6789 -53211.9616 307.2061 -88275.6406 -53028.8164 308.9110 -12365.3905 -162.0655 457237.0186 14.1343 17.6411 SMD 2670900 -24.5998 -1.75548 -22.9791 0 -0 114.51 PRESSURE: 2670900 -10909.3 66.2699 32.3503 66.2699 -10980.3 -88.8107 54.1405 -104.942 -13997.5 GPRESSURE: 2670900 845.646 223.458 -72.971 71.1785 1120.76 -12.1061 6.34767 8.702 -1635.62 PRESSAVG: 2670900 601.559 69.3897 41.1971 69.3897 600.026 24.5134 59.3792 11.2824 -1249.32 GPRESSAVG: 2670900 595.914 72.7046 35.5005 69.6955 606.97 21.587 54.6936 12.157 -1250.27 ENERGY: 2670900 6353.0758 12201.2080 5005.5751 232.2336 -113608.9769 1481.1850 4.8651 0.0000 35020.1801 -53310.6542 306.8250 -88330.8343 -53129.3737 307.8062 -11962.3335 110.2601 457259.7365 -15.9119 -15.7947 SMD 2671000 -24.5955 -1.86545 -22.7305 0 -0 97.166 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2671000 -11249.3 114.622 544.13 114.622 -11648.2 18.8585 558.652 -4.15971 -13388.6 GPRESSURE: 2671000 690.908 133.859 315.727 113.667 674.12 118.476 336.246 76.0186 -1042.98 PRESSAVG: 2671000 781.23 67.9199 166.84 67.9199 622.622 72.8775 187.126 49.3056 -1264.42 GPRESSAVG: 2671000 783.867 64.8652 171.411 70.4614 619.038 80.4614 190.796 56.0957 -1267.86 TIMING: 2671000 CPU: 62140.7, 0.0230485/step Wall: 62140.7, 0.0230485/step, 21.3134 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2671000 6255.3113 12252.1939 4954.4886 240.2042 -113896.5968 1559.1182 5.9690 0.0000 35365.8404 -53263.4712 309.8535 -88629.3116 -53069.3256 308.6647 -12095.3821 107.3478 456599.1096 46.4755 45.0162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2671000 WRITING COORDINATES TO DCD FILE AT STEP 2671000 WRITING COORDINATES TO RESTART FILE AT STEP 2671000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2671000 FINISHED WRITING RESTART VELOCITIES SMD 2671100 -24.9828 -2.08862 -22.7385 0 -0 97.6505 PRESSURE: 2671100 -11958.9 199.559 149.924 199.559 -11657.7 25.4294 161.189 6.16052 -13558.4 GPRESSURE: 2671100 360.521 169.637 95.8643 172.293 332.779 74.9763 -25.8404 103.627 -1239.6 PRESSAVG: 2671100 677.638 42.2519 210.392 42.2519 520.699 54.147 223.506 31.6069 -1198.48 GPRESSAVG: 2671100 672.356 37.9048 217.457 32.6734 518.379 53.9983 218.269 17.3069 -1198.28 ENERGY: 2671100 6317.4640 12324.4478 4999.0492 242.8019 -113200.5926 1158.0817 4.8374 0.0000 34920.6648 -53233.2457 305.9531 -88153.9106 -53057.8222 308.0284 -12391.6709 -182.0989 456910.5553 -0.0466 -2.5149 SMD 2671200 -24.9065 -2.17163 -22.3031 0 -0 67.3291 PRESSURE: 2671200 -11473.5 129.327 307.953 129.327 -10917.8 -58.3527 305.365 -56.4656 -12923 GPRESSURE: 2671200 760.431 263.347 4.31319 -60.0759 1001.5 29.7439 -59.9764 -15.2594 -842.959 PRESSAVG: 2671200 566.275 80.1678 130.786 80.1678 663.478 122.822 137.225 110.331 -1230.67 GPRESSAVG: 2671200 565.206 81.7414 126.072 78.671 654.999 128.301 146.849 115.033 -1230.56 ENERGY: 2671200 6300.4986 12199.8573 5025.1235 241.5920 -113371.8987 1275.4720 5.7501 0.0000 35070.3579 -53253.2471 307.2647 -88323.6051 -53071.8637 308.2088 -11771.4300 306.3238 455336.4908 -0.3056 -3.4529 SMD 2671300 -24.8212 -2.35733 -21.9471 0 -0 42.5295 PRESSURE: 2671300 -11362.1 -133.014 504.409 -133.014 -10886 153.598 493.69 152.417 -13278.4 GPRESSURE: 2671300 856.836 -109.416 336.685 -167.4 931.718 326.932 230.507 154.573 -1072.25 PRESSAVG: 2671300 541.643 -68.7465 203.366 -68.7465 554.546 103.366 196.913 105.122 -1180.04 GPRESSAVG: 2671300 541.506 -60.5388 204.381 -66.4645 556.347 98.2642 193.507 108.28 -1181.79 ENERGY: 2671300 6242.1185 12316.2739 5008.2078 251.3079 -113582.1154 1422.9547 3.4061 0.0000 35122.1050 -53215.7415 307.7180 -88337.8466 -53033.0017 308.1633 -11842.1595 238.7677 455404.6659 -27.9510 -27.9800 SMD 2671400 -24.5856 -2.305 -22.0381 0 -0 48.7845 PRESSURE: 2671400 -11671.1 157.233 156.424 157.233 -11394.5 84.6546 140.034 83.3563 -13461.9 GPRESSURE: 2671400 672.289 62.4811 176.204 131.694 773.224 112.115 110.661 126.108 -1272.38 PRESSAVG: 2671400 592.395 17.3812 203.843 17.3812 605.073 8.17675 191.656 6.67181 -1265.13 GPRESSAVG: 2671400 597.281 15.8587 197.09 14.9052 615.919 8.08675 187.697 0.855927 -1260.6 ENERGY: 2671400 6312.3420 12296.5266 5012.8711 248.1694 -113445.5116 1153.8260 2.9084 0.0000 35179.7776 -53239.0905 308.2233 -88418.8681 -53052.2291 309.0120 -12175.8260 57.7108 456252.2406 -22.5549 -15.7988 SMD 2671500 -24.0822 -2.55267 -22.3158 0 -0 68.0039 PRESSURE: 2671500 -12309.1 12.4104 -163.785 12.4104 -11238.3 275.928 -174.172 261.306 -13237 GPRESSURE: 2671500 158.76 -69.3251 133.028 -0.556786 449.09 334.056 102.691 107.851 -1303.82 PRESSAVG: 2671500 543.739 38.7157 169.418 38.7157 629.31 -2.47267 154.834 -9.77678 -1120.68 GPRESSAVG: 2671500 546.25 39.5941 179.952 42.7056 616.386 -13.4893 168.04 -4.07888 -1119.85 ENERGY: 2671500 6307.6381 12235.6994 5023.1833 232.6202 -113531.7688 1210.7148 2.8641 0.0000 35287.3182 -53231.7308 309.1655 -88519.0490 -53036.5742 307.8268 -12261.4484 -231.9902 457402.8521 17.4553 14.2630 SMD 2671600 -23.6472 -2.16945 -22.5547 0 -0 84.5365 PRESSURE: 2671600 -11181.8 402.155 13.6091 402.155 -10753.2 -402.522 8.85607 -415.966 -12432.9 GPRESSURE: 2671600 959.614 143.149 36.2551 328.588 1141.07 -307.95 91.1173 -213.817 -468.083 PRESSAVG: 2671600 518.064 26.0015 170.355 26.0015 589.978 0.116682 160.862 -13.2549 -1124.16 GPRESSAVG: 2671600 519.89 12.9061 166.673 23.8514 587.729 -1.64041 161.738 3.7368 -1131.18 ENERGY: 2671600 6212.8386 12189.6597 4974.2068 250.6504 -113517.0746 1316.5652 2.1289 0.0000 35318.0169 -53253.0082 309.4345 -88571.0251 -53066.8053 308.0794 -11455.9752 544.1989 455943.7166 -5.3730 -7.8545 SMD 2671700 -23.4799 -1.8825 -23.0619 0 -0 119.706 PRESSURE: 2671700 -11494.2 444.42 159.197 444.42 -11433 52.0285 167.274 50.7856 -13239.7 GPRESSURE: 2671700 696.391 427.017 191.603 400.672 706.12 94.5612 394.707 114.237 -1142.09 PRESSAVG: 2671700 594.231 51.0739 124.872 51.0739 519.763 176.089 126.296 167.587 -1162.17 GPRESSAVG: 2671700 596.307 58.8512 114.999 65.1755 532.937 184.496 128.401 152.742 -1157.9 ENERGY: 2671700 6321.7033 12231.8937 5026.9575 235.6529 -113338.0679 1228.0226 3.5354 0.0000 35078.7811 -53211.5214 307.3385 -88290.3025 -53027.0625 308.1336 -12055.6421 86.8079 455860.2932 -16.0595 -9.5522 SMD 2671800 -23.6857 -2.11278 -22.7851 0 -0 100.406 PRESSURE: 2671800 -11650 49.2009 31.9738 49.2009 -11510.7 144.245 38.2276 139.623 -13264.5 GPRESSURE: 2671800 692.061 -56.035 206.007 -94.815 727.175 43.1196 145.207 10.5025 -1402.14 PRESSAVG: 2671800 750.782 78.5573 110.987 78.5573 660.675 60.3813 116.813 58.705 -1342.23 GPRESSAVG: 2671800 742.498 84.1189 116.715 68.5196 655.993 63.1875 99.4065 51.8561 -1340.95 ENERGY: 2671800 6314.9133 12152.4778 4989.0652 248.5248 -113488.3193 1266.9696 4.7251 0.0000 35364.6190 -53147.0244 309.8428 -88511.6434 -52961.8308 308.5545 -12141.7445 5.6987 455528.4303 23.0759 19.1796 SMD 2671900 -24.2916 -2.13906 -22.6526 0 -0 91.1287 PRESSURE: 2671900 -11308.5 200.524 -77.154 200.524 -11983.1 186.201 -81.7454 183.521 -12985.5 GPRESSURE: 2671900 991.568 226.183 -247.07 263.227 437.181 26.107 -27.4676 46.3587 -742.821 PRESSAVG: 2671900 693.601 97.6924 120.482 97.6924 480.249 43.5284 117.929 40.1618 -1225.98 GPRESSAVG: 2671900 690.436 91.4383 118.21 111.879 482.002 54.1654 117.883 38.5853 -1230.4 ENERGY: 2671900 6294.8374 12358.3631 4982.6355 230.9124 -113652.9578 1314.0997 3.6423 0.0000 35344.5049 -53123.9624 309.6666 -88468.4673 -52938.9574 309.4866 -12092.3677 228.6425 455011.5196 -17.3777 -19.3224 SMD 2672000 -24.939 -1.73774 -22.5352 0 -0 82.9016 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2672000 -11747.1 -42.8995 -6.28243 -42.8995 -11638.8 206.412 -25.1209 210.673 -13109 GPRESSURE: 2672000 582.818 -31.8702 -18.5063 -17.6403 483.909 210.338 -36.6757 234.881 -955.95 PRESSAVG: 2672000 736.119 -0.159022 47.7966 -0.159022 561.686 57.9506 38.5317 59.2928 -1202.08 GPRESSAVG: 2672000 753.296 0.103303 43.0175 -10.2229 551.357 50.1468 46.9142 71.2316 -1197.9 TIMING: 2672000 CPU: 62163.8, 0.0231172/step Wall: 62163.8, 0.0231172/step, 21.3706 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2672000 6363.2525 12203.9209 4999.9221 230.2989 -113677.4259 1381.5649 2.6153 0.0000 35383.3364 -53112.5148 310.0068 -88495.8512 -52926.9871 309.0812 -12164.9654 36.9253 455817.4193 31.9089 35.5837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2672000 WRITING COORDINATES TO DCD FILE AT STEP 2672000 WRITING COORDINATES TO RESTART FILE AT STEP 2672000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2672000 FINISHED WRITING RESTART VELOCITIES SMD 2672100 -25.4167 -1.57692 -22.9466 0 -0 111.414 PRESSURE: 2672100 -11709.8 49.9431 -322.112 49.9431 -11307.8 -151.713 -352.001 -137.462 -12465.2 GPRESSURE: 2672100 426.292 78.2885 -146.422 7.32349 937.801 -18.8656 -118.082 -118.805 -721.134 PRESSAVG: 2672100 605.688 25.57 -34.1488 25.57 488.551 61.4326 -59.1622 72.827 -1057.48 GPRESSAVG: 2672100 609.943 22.4072 -25.7935 28.2718 489.948 60.3754 -54.2027 66.026 -1063.27 ENERGY: 2672100 6428.3795 12251.4387 4985.0683 253.8671 -113213.0854 1263.6037 2.4183 0.0000 34998.9198 -53029.3900 306.6388 -88028.3098 -52850.7469 308.7010 -11827.5943 214.3195 455451.7910 12.2523 12.2076 SMD 2672200 -25.173 -1.50569 -22.9242 0 -0 109.789 PRESSURE: 2672200 -12292.6 277.466 87.7115 277.466 -12045.1 233.246 71.8364 241.672 -13026.3 GPRESSURE: 2672200 252.26 -40.9873 100.123 169.125 228.018 -101.854 90.1886 111.156 -978.321 PRESSAVG: 2672200 666.999 145.327 -44.5591 145.327 487.638 98.7905 -64.4451 110.146 -1215.68 GPRESSAVG: 2672200 652.557 145.676 -38.494 141.976 504.677 95.2224 -69.7084 97.2581 -1212.22 ENERGY: 2672200 6376.2223 12372.2291 5006.4807 284.3660 -113465.7493 1304.6647 0.7814 0.0000 35113.8529 -53007.1522 307.6457 -88121.0051 -52824.8167 309.1409 -12454.6734 -166.0140 456048.8206 -20.3472 -18.3298 LDB: ============= START OF LOAD BALANCING ============== 62212.8 LDB: ============== END OF LOAD BALANCING =============== 62212.8 SMD 2672300 -24.9285 -1.48299 -22.8743 0 -0 106.255 PRESSURE: 2672300 -11918.8 64.7794 14.7846 64.7794 -12023.3 181.685 -2.80521 192.858 -13490.4 GPRESSURE: 2672300 472.909 103.768 -105.791 -86.4696 266.24 136.614 101.629 217.342 -1517.36 PRESSAVG: 2672300 668.992 39.7742 64.0342 39.7742 510.267 26.6061 48.9773 36.9932 -1076.75 GPRESSAVG: 2672300 677.885 39.4045 63.5819 35.8047 502.762 29.0716 38.96 57.0499 -1078.2 ENERGY: 2672300 6375.3961 12216.8686 4983.6556 270.3532 -113117.5320 1105.0118 2.1551 0.0000 35227.0279 -52937.0636 308.6373 -88164.0915 -52754.5283 308.9955 -12477.5010 -259.4039 457011.7176 34.1693 34.1491 LDB: ============= START OF LOAD BALANCING ============== 62215.2 LDB: TIME 62215.2 LOAD: AVG 1.54469 MAX 1.59131 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26128 LDB: TIME 62215.2 LOAD: AVG 1.54469 MAX 1.59131 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26128 LDB: ============== END OF LOAD BALANCING =============== 62215.2 SMD 2672400 -25.1753 -1.89387 -22.8431 0 -0 104.016 PRESSURE: 2672400 -11535.3 36.0664 90.2211 36.0664 -11395.8 374.444 83.5796 379.699 -12826.5 GPRESSURE: 2672400 819.86 108.781 -15.4423 -85.7846 979.539 214.909 -53.9877 186.403 -705.494 PRESSAVG: 2672400 718.727 33.6719 44.5866 33.6719 413.569 189.092 32.0452 194.39 -1177.37 GPRESSAVG: 2672400 711.282 37.1712 52.1414 36.7329 413.444 187.992 33.836 197.38 -1178.54 ENERGY: 2672400 6263.5031 12300.0971 4951.7749 266.5691 -113348.9396 1350.2057 2.4691 0.0000 35326.7372 -52887.5833 309.5109 -88214.3205 -52704.5994 309.4781 -11919.2042 364.6349 456459.1283 -15.0247 -17.9378 SMD 2672500 -25.1782 -2.293 -22.8687 0 -0 105.727 PRESSURE: 2672500 -11178.3 180.075 107.758 180.075 -11769.5 -27.3089 95.1446 -28.0861 -12756.1 GPRESSURE: 2672500 819.296 165.504 178.927 143.299 628.08 -163.897 22.1229 -68.5456 -801.943 PRESSAVG: 2672500 663.564 66.2718 -12.6061 66.2718 402.803 116.992 -22.3483 120.892 -1053.51 GPRESSAVG: 2672500 661.109 71.716 -26.2305 68.0208 403.141 116.516 -16.3103 109.692 -1056.03 ENERGY: 2672500 6357.1614 12203.8824 5055.2185 255.0788 -113421.5920 1557.0190 2.5048 0.0000 35217.7469 -52772.9799 308.5560 -87990.7269 -52588.9517 308.7888 -11901.3030 215.1442 457072.2736 4.2858 2.7399 SMD 2672600 -25.4065 -2.17781 -22.7697 0 -0 98.7813 PRESSURE: 2672600 -11808.3 357.129 129.337 357.129 -12162.2 41.1284 104.077 40.5173 -13452.3 GPRESSURE: 2672600 157.346 43.5157 99.9318 33.9541 251.98 -19.2113 246.204 127.888 -1694.95 PRESSAVG: 2672600 776.893 93.9733 166.647 93.9733 377.237 85.5006 147.206 82.9125 -1270.85 GPRESSAVG: 2672600 784.743 91.6165 161.528 87.6421 371.652 85.4846 152.95 80.5854 -1263.72 ENERGY: 2672600 6349.1902 12335.3712 5008.1756 259.5575 -113094.8134 1026.0594 2.6892 0.0000 35450.3472 -52663.4232 310.5939 -88113.7705 -52475.6832 310.0462 -12474.2482 -428.5403 458005.8367 -38.9071 -35.7738 SMD 2672700 -25.3755 -2.02784 -22.8711 0 -0 105.753 PRESSURE: 2672700 -11906.5 19.7526 141.087 19.7526 -11586.3 -23.2157 126.584 -17.5858 -13455.4 GPRESSURE: 2672700 583.791 -168.587 382.912 -15.9249 518.397 -185.185 102.671 -133.272 -1394.24 PRESSAVG: 2672700 831.082 52.5021 135.283 52.5021 396.435 92.7121 113.344 95.3791 -1207 GPRESSAVG: 2672700 826.184 47.674 133.052 54.3211 401.305 93.1868 113.841 104.906 -1208.41 ENERGY: 2672700 6420.2621 12300.7130 5062.7438 265.4083 -112902.7807 965.4251 0.7436 0.0000 35128.4263 -52759.0585 307.7734 -87887.4848 -52576.8549 310.2595 -12316.0653 -97.3500 457845.9960 6.8394 6.3588 SMD 2672800 -24.8667 -2.11611 -22.9152 0 -0 108.749 PRESSURE: 2672800 -11117.6 104.978 60.1858 104.978 -11385.2 565.334 38.4834 586.103 -13385.7 GPRESSURE: 2672800 1100.95 -204.801 193.285 120.897 589.041 403.602 161.564 308.232 -1178.58 PRESSAVG: 2672800 854.711 141.325 79.5855 141.325 464.972 162.864 57.3882 175.731 -1261.51 GPRESSAVG: 2672800 847.477 141.779 93.1027 137.797 465.841 163.917 49.5675 165.222 -1258.94 ENERGY: 2672800 6406.2262 12265.4339 5006.9836 248.2320 -113271.6570 1237.6529 1.9582 0.0000 35296.7914 -52808.3788 309.2485 -88105.1702 -52614.3253 309.4291 -11962.8468 170.4685 456107.7472 19.3897 18.1250 SMD 2672900 -24.8341 -1.80272 -22.5031 0 -0 80.0439 PRESSURE: 2672900 -10964.7 79.5518 188.818 79.5518 -11739.5 261.358 169.06 276.558 -13324.4 GPRESSURE: 2672900 943.207 -148.713 152.794 -81.9564 808.598 230.877 264.622 99.8583 -1348.47 PRESSAVG: 2672900 847.388 59.7529 -41.6704 59.7529 461.722 110.442 -57.2631 129.913 -1287.07 GPRESSAVG: 2672900 855.704 57.3758 -43.6749 56.188 452.526 106.452 -63.0371 134.935 -1284.54 ENERGY: 2672900 6478.2412 12106.6725 4974.6896 242.0041 -113084.8866 1164.2966 1.9362 0.0000 35242.6433 -52874.4031 308.7741 -88117.0464 -52689.0044 308.9979 -12009.5231 134.4462 457383.4155 7.3472 7.8958 SMD 2673000 -24.4156 -1.56096 -22.485 0 -0 78.72 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2673000 -10489.9 10.7033 161.662 10.7033 -11971 247.581 143.722 252.17 -13436.2 GPRESSURE: 2673000 1427.68 -48.1711 91.1262 34.7139 472.944 187.807 77.0715 211.854 -1263.28 PRESSAVG: 2673000 842.758 64.9636 205.182 64.9636 580.762 161.251 185.705 172.458 -1299.17 GPRESSAVG: 2673000 836.65 72.4449 194.224 59.8943 585.835 165.229 183.581 171.716 -1298.43 TIMING: 2673000 CPU: 62187.1, 0.0232748/step Wall: 62187.1, 0.0232748/step, 21.5098 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2673000 6376.8948 12136.9044 4992.5301 259.8860 -113111.9331 1112.5346 0.8285 0.0000 35317.0342 -52915.3204 309.4259 -88232.3546 -52721.6809 309.4599 -11965.6904 212.4493 457026.5144 41.4500 41.3511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2673000 WRITING COORDINATES TO DCD FILE AT STEP 2673000 WRITING COORDINATES TO RESTART FILE AT STEP 2673000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2673000 FINISHED WRITING RESTART VELOCITIES SMD 2673100 -24.0918 -1.72961 -22.7834 0 -0 99.3839 PRESSURE: 2673100 -11362.4 199.928 0.291889 199.928 -11546.3 369.557 -12.4831 362.297 -13875.4 GPRESSURE: 2673100 623.002 60.7929 -210.294 236.488 304.378 310.93 -12.4051 218.712 -1961.65 PRESSAVG: 2673100 736.17 85.0962 75.1197 85.0962 553.993 147.192 60.9727 141.658 -1274.37 GPRESSAVG: 2673100 737.407 80.7485 72.9153 93.3786 553.367 148.289 68.6068 146.895 -1278.82 ENERGY: 2673100 6360.2768 12196.0088 4921.3365 251.0180 -113083.1140 977.6377 1.3437 0.0000 35410.3149 -52965.1777 310.2432 -88375.4926 -52770.8956 309.3383 -12261.3897 -344.7569 457795.0278 5.2639 3.9845 SMD 2673200 -24.414 -2.36968 -22.93 0 -0 109.498 PRESSURE: 2673200 -11117.2 196.926 162.062 196.926 -11391.8 448.186 147.733 439.531 -13520.2 GPRESSURE: 2673200 844.841 120.035 22.6931 66.9302 619.876 406.436 109.848 243.386 -1214.56 PRESSAVG: 2673200 790.104 160.136 56.2389 160.136 580.251 197.961 39.0847 188.851 -1223.54 GPRESSAVG: 2673200 796.44 158.634 69.7704 156.559 580.065 199.651 39.5504 184.984 -1224.69 ENERGY: 2673200 6392.7276 12241.0930 4986.8239 243.7363 -113255.4539 1161.9018 0.9599 0.0000 35258.1919 -52970.0194 308.9103 -88228.2113 -52784.5081 308.9487 -12009.7564 83.3843 456575.9330 48.9398 50.6066 SMD 2673300 -24.7366 -2.60057 -22.6445 0 -0 89.5912 PRESSURE: 2673300 -11353.9 164.609 -146.959 164.609 -11874.9 146.515 -175.673 147.752 -13719.4 GPRESSURE: 2673300 805.164 207.958 118.171 -2.01706 523.972 149.712 -39.1657 153.609 -1449.3 PRESSAVG: 2673300 778.446 96.0999 49.4078 96.0999 541.071 106.751 25.4546 103.349 -1324.14 GPRESSAVG: 2673300 770.542 94.7245 45.4424 100.496 549.764 105.468 28.0851 98.1423 -1323.11 ENERGY: 2673300 6462.6462 12224.1314 4982.1820 250.8095 -112893.1188 968.6713 1.6608 0.0000 35085.9414 -52917.0761 307.4012 -88003.0175 -52738.1516 308.6673 -12316.0550 -40.0532 456961.3005 -1.5406 -0.9343 SMD 2673400 -25.0016 -2.87252 -22.5544 0 -0 83.2641 PRESSURE: 2673400 -11345 65.4904 -70.7195 65.4904 -11824.2 -50.5019 -95.241 -53.2347 -13712.4 GPRESSURE: 2673400 682.541 -23.0399 63.8903 71.6688 485.939 -8.76909 44.5307 -192.001 -1597.01 PRESSAVG: 2673400 844.858 -4.17625 -29.1256 -4.17625 514.442 99.5493 -52.8691 96.5189 -1313.97 GPRESSAVG: 2673400 844.103 -4.34653 -28.1324 0.840736 512.302 92.371 -48.8869 99.3643 -1309.66 ENERGY: 2673400 6319.2494 12295.9836 4990.9039 234.3831 -113331.0512 1210.8948 1.6028 0.0000 35250.2693 -53027.7643 308.8409 -88278.0336 -52843.5123 308.2730 -12293.8792 -142.8442 457054.2245 15.1087 15.5812 SMD 2673500 -24.8576 -2.39825 -22.3231 0 -0 67.1266 PRESSURE: 2673500 -11211.2 247.932 298.051 247.932 -11321.1 -30.573 280.423 -27.5881 -13306.2 GPRESSURE: 2673500 942.963 237.232 140.304 149.099 1019.65 53.5543 270.543 -30.9279 -1003.38 PRESSAVG: 2673500 860.023 49.9508 -15.7059 49.9508 448.63 -26.1835 -37.9328 -24.6214 -1300.95 GPRESSAVG: 2673500 864.973 55.3034 -26.61 54.4124 443.637 -22.8112 -43.0426 -33.654 -1297.18 ENERGY: 2673500 6370.9307 12294.0317 5029.0345 247.3079 -113634.1141 1533.3190 2.9524 0.0000 35094.6697 -53061.8682 307.4777 -88156.5379 -52878.7626 308.4649 -11946.1768 319.7455 456624.7068 2.5663 3.8099 SMD 2673600 -24.5019 -1.63493 -22.8394 0 -0 102.927 PRESSURE: 2673600 -11088.4 438.268 45.3719 438.268 -11475.4 95.0638 34.0152 101.304 -13180.7 GPRESSURE: 2673600 1100.24 319.613 134.045 266.032 719.958 -3.53507 192.508 -39.1964 -922.433 PRESSAVG: 2673600 855.884 34.4911 82.6083 34.4911 464.007 46.5342 66.1691 46.8413 -1400.95 GPRESSAVG: 2673600 860.31 33.7751 87.1629 25.0431 466.302 48.789 71.1142 55.2541 -1409.44 ENERGY: 2673600 6423.8034 12287.6770 4977.3489 256.8383 -113683.7717 1472.3066 1.6442 0.0000 35167.7537 -53096.3996 308.1180 -88264.1534 -52910.5528 308.8995 -11914.8480 299.2552 456132.7434 -27.0195 -27.6096 SMD 2673700 -24.6075 -1.43658 -23.3422 0 -0 137.794 PRESSURE: 2673700 -11757.2 -95.2954 -144.661 -95.2954 -11648.5 259.276 -144.674 257.168 -13482.3 GPRESSURE: 2673700 629.154 -39.9135 138.769 -16.7101 393.419 34.1751 -24.7691 176.199 -1412.48 PRESSAVG: 2673700 792.142 40.3699 31.6647 40.3699 554.119 61.4676 26.514 64.5972 -1303.12 GPRESSAVG: 2673700 789.615 41.8896 41.6924 49.0098 545.185 58.7004 23.2439 66.9235 -1302 ENERGY: 2673700 6330.1417 12186.5560 5014.9898 267.7692 -113409.8558 1353.3438 1.2914 0.0000 35277.0151 -52978.7489 309.0753 -88255.7640 -52787.1872 309.6184 -12296.0166 -129.9676 456503.2308 14.3796 10.9346 SMD 2673800 -24.87 -1.99343 -23.1788 0 -0 126.368 PRESSURE: 2673800 -12214 123.339 160.933 123.339 -11766.5 239.346 177.179 239.57 -13922.4 GPRESSURE: 2673800 106.26 141.872 150.809 17.1931 364.233 144.419 219.372 211.152 -1588.09 PRESSAVG: 2673800 751.931 127.995 75.964 127.995 423.628 13.2767 82.2816 11.1678 -1149.17 GPRESSAVG: 2673800 742.034 133.504 67.1515 117.364 438.453 15.5609 89.579 24.8079 -1149.97 ENERGY: 2673800 6412.5333 12109.9826 5030.3072 244.1928 -113598.4755 1329.7552 2.5139 0.0000 35405.7222 -53063.4683 310.2029 -88469.1905 -52876.6790 309.2020 -12634.2836 -372.5336 457154.4951 8.7976 10.1738 SMD 2673900 -24.8981 -2.20531 -22.8526 0 -0 103.633 PRESSURE: 2673900 -10943.3 220.571 126.014 220.571 -11520.1 -31.7962 132.307 -30.8889 -13357.9 GPRESSURE: 2673900 924.544 303.414 195.043 233.106 919.247 -105.388 87.3478 -118.576 -1206.1 PRESSAVG: 2673900 681.086 176.195 29.4399 176.195 525.056 110.331 36.9249 111.082 -1115.4 GPRESSAVG: 2673900 678.177 164.435 35.3586 188.258 530.031 113.455 26.3941 95.4226 -1118.31 ENERGY: 2673900 6295.4591 12174.3630 5000.4887 277.9491 -113531.9716 1324.5015 2.6077 0.0000 35387.8088 -53068.7937 310.0460 -88456.6025 -52872.9853 309.2860 -11940.4224 212.5621 456739.8861 30.2460 29.9654 SMD 2674000 -25.0531 -2.39715 -22.4527 0 -0 75.7835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2674000 -12197.8 166.267 36.3287 166.267 -11932.4 -39.8781 38.368 -42.041 -13635.5 GPRESSURE: 2674000 222.652 91.6675 150.229 79.7924 588.636 -6.56019 -31.7264 191.405 -1426.18 PRESSAVG: 2674000 569.549 128.857 10.4553 128.857 645.658 37.9778 14.6305 36.1705 -1336.02 GPRESSAVG: 2674000 580.806 123.629 5.19586 130.461 638.169 33.0808 23.9209 41.2008 -1328.48 TIMING: 2674000 CPU: 62210.4, 0.0233236/step Wall: 62210.4, 0.0233236/step, 21.5484 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2674000 6444.9296 12229.6536 5074.3508 252.8102 -113523.4449 1252.5669 1.2501 0.0000 35163.7035 -53104.1801 308.0825 -88267.8836 -52916.7453 309.2016 -12588.5452 -204.9638 456949.8864 -40.2705 -36.5008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2674000 WRITING COORDINATES TO DCD FILE AT STEP 2674000 WRITING COORDINATES TO RESTART FILE AT STEP 2674000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2674000 FINISHED WRITING RESTART VELOCITIES SMD 2674100 -25.3907 -2.61235 -22.4818 0 -0 77.7314 PRESSURE: 2674100 -12046.2 -92.621 109.558 -92.621 -12195.1 -400.213 117.819 -402.633 -13492.7 GPRESSURE: 2674100 85.1242 -14.6072 221.161 14.4352 57.7745 -191.23 201.626 -206.68 -1484.22 PRESSAVG: 2674100 722.883 128.032 94.7009 128.032 573.305 -53.6993 101.208 -54.6298 -1209.03 GPRESSAVG: 2674100 720.201 135.165 91.4199 124.148 567.239 -44.9092 89.9763 -55.8748 -1204.32 ENERGY: 2674100 6504.3771 12253.3889 4983.2374 245.6171 -113346.6668 1134.8877 0.9808 0.0000 35073.2105 -53150.9673 307.2897 -88224.1778 -52967.1059 309.1031 -12578.0027 -447.1070 457722.2342 29.0516 27.7059 SMD 2674200 -25.6334 -1.86697 -22.4143 0 -0 72.9712 PRESSURE: 2674200 -11506.6 230.026 129.741 230.026 -12666.3 -161.666 130.784 -164.676 -13396.1 GPRESSURE: 2674200 636.528 166.596 140.888 158.092 -91.2899 37.218 100.157 -76.5098 -1452.83 PRESSAVG: 2674200 621.758 132.449 122.322 132.449 446.958 -31.0533 124.372 -32.5502 -1021.98 GPRESSAVG: 2674200 623.805 131.265 118.363 127.247 447.646 -40.5311 129.063 -24.4872 -1033.87 ENERGY: 2674200 6394.5185 12066.5203 5052.3130 229.9193 -113220.1497 1126.1920 0.3506 0.0000 35223.1101 -53127.2260 308.6030 -88350.3361 -52936.1735 308.3075 -12523.0109 -302.5294 457532.3761 15.5782 12.5259 SMD 2674300 -26.2244 -1.66435 -22.3919 0 -0 71.3498 PRESSURE: 2674300 -11127.8 180.522 75.4152 180.522 -11786.4 -39.8189 83.278 -46.1573 -12891.8 GPRESSURE: 2674300 1217.72 137.498 236.992 67.1373 766.277 137.154 4.5002 97.6292 -727.227 PRESSAVG: 2674300 724.627 96.6998 39.509 96.6998 566.651 34.3531 44.6647 29.4427 -1351.98 GPRESSAVG: 2674300 727.105 108.431 51.6661 93.2942 571.271 41.474 41.6669 14.8882 -1344.61 ENERGY: 2674300 6312.1518 12104.9316 5000.8416 253.8305 -113427.2933 1316.7144 0.9679 0.0000 35291.2888 -53146.5666 309.2003 -88437.8554 -52956.7120 308.4654 -11935.3583 418.9232 455962.5925 -20.2342 -15.4108 SMD 2674400 -26.5353 -1.82682 -22.4163 0 -0 72.9764 PRESSURE: 2674400 -11026 210.304 -108.447 210.304 -11741.5 108.498 -108.34 111.778 -12829.7 GPRESSURE: 2674400 1023.6 -57.1304 42.5091 119.252 621.829 64.6635 -37.0263 111.809 -528.093 PRESSAVG: 2674400 629.834 107.005 -77.811 107.005 509.071 31.0919 -75.1615 30.9562 -1040.92 GPRESSAVG: 2674400 625.691 100.154 -82.6011 113.605 506.953 28.891 -72.7343 44.8153 -1049.56 ENERGY: 2674400 6379.8797 12185.0297 5061.8321 246.2183 -113626.4668 1416.4057 1.3524 0.0000 35138.6047 -53197.1442 307.8626 -88335.7490 -53012.8327 308.8075 -11865.7454 372.4436 454169.1558 32.6621 27.6956 SMD 2674500 -26.2128 -1.98247 -22.5142 0 -0 79.708 PRESSURE: 2674500 -11627.2 217.997 -252.058 217.997 -11770.1 230.398 -247.501 241.006 -14044.8 GPRESSURE: 2674500 486.136 84.5989 -34.1662 119.979 517.722 23.9516 -9.19078 140.724 -1592.38 PRESSAVG: 2674500 661.792 130.291 71.3968 130.291 434.621 -2.92804 76.0012 4.30651 -1146.25 GPRESSAVG: 2674500 663.196 135.122 74.4649 127.379 426.945 -2.75364 79.3919 -3.58311 -1148.36 ENERGY: 2674500 6394.6083 12156.4480 5012.6944 262.5629 -113176.4517 1131.6134 1.2059 0.0000 35092.4592 -53124.8596 307.4583 -88217.3188 -52940.2671 307.9312 -12480.6983 -196.1743 455814.5159 -16.6135 -19.4072 SMD 2674600 -25.9269 -1.42578 -22.5968 0 -0 85.3726 PRESSURE: 2674600 -11485.2 152.298 -302.654 152.298 -10748.3 345.108 -301.081 354.702 -13006.2 GPRESSURE: 2674600 1082.02 18.8191 -25.4039 14.0564 1147.56 75.8306 -100.927 69.5511 -813.123 PRESSAVG: 2674600 618.02 132.759 -14.0547 132.759 693.231 34.9159 -9.28957 44.5912 -1327.58 GPRESSAVG: 2674600 619.679 124.856 -17.59 141.203 690.273 33.0997 -12.9651 35.0797 -1326.96 ENERGY: 2674600 6458.2447 12282.9310 5034.5274 250.3831 -113729.1340 1552.9547 1.6046 0.0000 35071.8619 -53076.6266 307.2778 -88148.4884 -52902.2258 308.8924 -11746.5471 472.1526 455131.9433 -5.4443 -5.6700 SMD 2674700 -25.8456 -1.10597 -22.9404 0 -0 109.179 PRESSURE: 2674700 -11897.4 155.06 -323.371 155.06 -10524 362.72 -316.244 369.859 -12526 GPRESSURE: 2674700 547.698 53.5215 -141.425 84.2993 964.89 206.17 -187.174 201.925 -751.269 PRESSAVG: 2674700 630.764 38.5423 -1.28679 38.5423 497.345 -37.9437 4.37693 -26.8134 -1199.31 GPRESSAVG: 2674700 626.665 35.1114 -1.91909 33.8663 503.345 -38.432 11.1377 -25.4524 -1198.52 ENERGY: 2674700 6332.4813 12096.2502 5045.8293 247.8821 -113515.9711 1272.1318 0.9511 0.0000 35398.6368 -53121.8086 310.1408 -88520.4454 -52931.1682 308.6122 -11649.1019 253.7731 454556.6547 -23.7328 -22.8378 SMD 2674800 -26.0023 -1.05782 -23.033 0 -0 115.547 PRESSURE: 2674800 -11731.6 336.893 307.368 336.893 -11462.4 -120.09 305.476 -116.027 -12992 GPRESSURE: 2674800 513.436 124.526 188.393 118.14 441.435 -89.4828 243.467 -81.9119 -1078.79 PRESSAVG: 2674800 524.446 41.4376 65.3093 41.4376 644.168 -66.0188 69.3399 -61.1356 -1188.23 GPRESSAVG: 2674800 525.933 48.6352 62.4475 35.2418 653.587 -64.7587 62.5088 -52.1683 -1186.86 ENERGY: 2674800 6352.0964 12227.5175 5043.1639 254.2168 -113513.3742 1174.8112 0.3374 0.0000 35398.2596 -53062.9715 310.1375 -88461.2311 -52868.5943 309.1685 -12062.0243 -41.3059 454140.7685 -6.5389 -2.4479 SMD 2674900 -26.1619 -1.13428 -23.0037 0 -0 113.438 PRESSURE: 2674900 -12229.5 641.683 -55.7809 641.683 -11691.3 -17.8599 -53.3247 -26.5298 -13189.1 GPRESSURE: 2674900 107.759 148.47 84.3953 266.355 303.443 -187.818 34.0944 56.9686 -1293.78 PRESSAVG: 2674900 539.057 49.2581 32.0669 49.2581 572.068 164.688 32.1769 162.493 -1086.76 GPRESSAVG: 2674900 553.637 46.9183 35.7431 53.9502 568.281 165.578 31.5189 164.784 -1076.99 ENERGY: 2674900 6399.3279 12272.7930 5063.8450 260.4365 -113277.8329 1102.8093 0.3368 0.0000 35097.4773 -53080.8071 307.5023 -88178.2844 -52894.7047 309.8245 -12369.9811 -294.1939 454659.4910 8.1207 14.9773 SMD 2675000 -25.965 -1.10775 -22.69 0 -0 91.5763 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2675000 -11517.3 149.577 -360.156 149.577 -11339.2 -189.339 -362.171 -200.732 -12902 GPRESSURE: 2675000 1054.35 -120.756 -71.2223 19.8881 964.186 -163.802 -66.4825 14.8884 -912.064 PRESSAVG: 2675000 589.23 65.9183 30.5651 65.9183 697.016 -37.1079 28.9039 -50.6305 -1233.38 GPRESSAVG: 2675000 584.685 75.1442 25.1317 64.7272 695.782 -31.3701 37.6013 -58.5651 -1233.43 TIMING: 2675000 CPU: 62233.6, 0.0231553/step Wall: 62233.6, 0.0231553/step, 21.3865 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2675000 6412.6216 12205.2719 5034.9227 254.3592 -113640.4987 1448.7582 0.5775 0.0000 35108.0526 -53175.9349 307.5949 -88283.9875 -52998.6671 308.3935 -11919.5373 368.8225 454520.2472 17.6227 15.6794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2675000 WRITING COORDINATES TO DCD FILE AT STEP 2675000 WRITING COORDINATES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART VELOCITIES SMD 2675100 -25.9303 -0.703235 -22.5233 0 -0 79.9188 PRESSURE: 2675100 -12362.2 236.56 278.651 236.56 -11583.4 -101.094 267.278 -106.805 -13945 GPRESSURE: 2675100 367.75 56.3389 444.322 36.3849 914.733 -248.36 405.222 -136.004 -1549.29 PRESSAVG: 2675100 579.2 86.7801 38.5002 86.7801 729.997 -23.7779 28.0916 -31.4744 -1255.95 GPRESSAVG: 2675100 570.663 75.0494 43.7928 92.3806 730.807 -32.4554 19.1857 -32.7268 -1258.18 ENERGY: 2675100 6432.2784 12253.0565 5051.1471 252.3359 -113768.0423 1340.1938 1.2389 0.0000 35277.9972 -53159.7945 309.0839 -88437.7917 -52978.8818 309.4908 -12630.1976 -88.9368 453386.4533 17.7476 14.4299 SMD 2675200 -26.3725 -0.90147 -22.6596 0 -0 89.3232 PRESSURE: 2675200 -11434.2 278.745 -363.127 278.745 -11393.2 -5.93334 -348.321 -17.3197 -13437.3 GPRESSURE: 2675200 937.755 130.608 -124.988 157.681 920.216 -45.8853 -223.265 9.45322 -1193.03 PRESSAVG: 2675200 601.766 76.7826 36.4597 76.7826 720.993 81.9731 31.4842 78.6 -1244.59 GPRESSAVG: 2675200 603.371 63.5785 30.4847 65.4908 717.151 83.2213 31.9979 65.994 -1246.21 ENERGY: 2675200 6402.3569 12313.2203 5061.1887 258.5269 -113709.8930 1472.5843 1.9350 0.0000 35054.5924 -53145.4886 307.1265 -88200.0810 -52957.5465 309.9695 -12088.2063 221.6465 454418.9648 26.0564 24.7701 SMD 2675300 -26.0592 -1.55524 -22.6956 0 -0 91.7513 PRESSURE: 2675300 -11604.8 86.6725 -116.134 86.6725 -12183.9 -234.315 -113.438 -228.096 -13222.9 GPRESSURE: 2675300 552.834 -36.111 -8.16539 71.3167 102.407 -203.186 -39.4649 18.3681 -1150.31 PRESSAVG: 2675300 569.475 -20.2314 -22.0697 -20.2314 625.649 44.7441 -18.6719 44.1968 -1232.3 GPRESSAVG: 2675300 560.626 -15.9464 -9.82947 1.56927 624.649 36.8903 -18.2203 65.7078 -1235.63 ENERGY: 2675300 6344.2348 12260.8856 5034.6032 233.9020 -113401.5054 1176.5543 1.9601 0.0000 35083.4351 -53265.9303 307.3792 -88349.3654 -53081.8272 308.7301 -12337.1839 -165.0234 455436.4256 -12.3907 -16.7860 SMD 2675400 -26.3159 -1.89111 -22.3068 0 -0 64.6684 PRESSURE: 2675400 -11048.9 -26.9239 195.057 -26.9239 -11292.2 -3.49965 193.102 -3.69532 -13487.5 GPRESSURE: 2675400 1216.69 -49.1784 110.448 -146.018 726.44 -92.7162 232.303 31.2086 -1035.74 PRESSAVG: 2675400 745.312 -66.9243 -84.7517 -66.9243 519.529 58.442 -85.2663 64.1172 -1266.73 GPRESSAVG: 2675400 759.054 -51.7695 -91.9664 -97.4037 514.056 72.1075 -91.5162 67.0916 -1256.62 ENERGY: 2675400 6279.8312 12241.4170 5065.8360 270.6665 -113497.4757 1184.6276 0.6544 0.0000 35182.2034 -53272.2396 308.2446 -88454.4430 -53079.7397 308.6043 -11942.8580 302.4650 454403.7297 -0.6311 5.4953 SMD 2675500 -26.1624 -1.82287 -22.1666 0 -0 54.858 PRESSURE: 2675500 -11293.3 142.568 -114.408 142.568 -11432.8 283.685 -115.182 288.645 -13580.6 GPRESSURE: 2675500 604.392 239.411 -66.9906 181.38 398.683 331.662 -127.322 225.419 -1428.82 PRESSAVG: 2675500 787.532 -2.13558 25.2331 -2.13558 521.126 117.409 24.5478 120.341 -1297.98 GPRESSAVG: 2675500 787.906 -14.552 22.2281 9.05517 528.021 117.363 31.3973 105.968 -1300.86 ENERGY: 2675500 6237.4342 12162.1719 5045.1433 271.6240 -113249.1766 956.7334 0.7087 0.0000 35354.5111 -53220.8499 309.7542 -88575.3611 -53032.0506 309.5581 -12102.2575 -141.9156 454598.1287 3.5578 5.0232 SMD 2675600 -26.1775 -1.49571 -22.3154 0 -0 65.1318 PRESSURE: 2675600 -11514.1 240.748 297.396 240.748 -11588 514.36 302.112 513.805 -13750.6 GPRESSURE: 2675600 485.841 271.602 250.791 256.729 590.281 339.783 271.543 465.193 -1565.78 PRESSAVG: 2675600 802.485 -16.8421 -4.89683 -16.8421 519.649 63.1433 -5.80426 66.7454 -1374.6 GPRESSAVG: 2675600 799.496 -1.12702 -4.63267 -6.59298 519.483 62.5766 -13.763 74.6545 -1376.45 ENERGY: 2675600 6428.8507 12173.3459 5047.5280 235.9268 -113660.7750 1248.8879 1.5955 0.0000 35242.3355 -53282.3045 308.7714 -88524.6400 -53094.0305 309.4811 -12284.2184 -163.2199 454402.6905 -17.4898 -19.1570 SMD 2675700 -26.1156 -1.77225 -22.2318 0 -0 59.2525 PRESSURE: 2675700 -11434 256.881 210.105 256.881 -11565.5 -28.5252 221.72 -33.6563 -13274.3 GPRESSURE: 2675700 841.909 279.711 224.267 150.943 890.952 132.713 261.594 119.618 -1098.13 PRESSAVG: 2675700 762.162 97.7761 62.5742 97.7761 629.6 79.1944 73.1488 76.218 -1372.82 GPRESSAVG: 2675700 764.369 88.671 67.7337 88.3711 638.466 81.6246 76.7839 69.1988 -1370.83 ENERGY: 2675700 6301.2465 12224.2414 5023.4279 243.3736 -113699.1764 1347.4066 0.9101 0.0000 35290.8518 -53267.7185 309.1965 -88558.5703 -53081.4429 309.1357 -12091.2524 211.5783 454050.1360 6.3152 10.6680 SMD 2675800 -26.5013 -1.80146 -22.2258 0 -0 58.7644 PRESSURE: 2675800 -11515.1 -253.566 -126.009 -253.566 -11794.7 -258.245 -114.923 -260.158 -13872.3 GPRESSURE: 2675800 831.955 -213.225 -71.6154 -78.6978 598.653 -19.8204 -103.75 -67.1328 -1566.92 PRESSAVG: 2675800 644.502 16.1889 11.7432 16.1889 767.172 20.9296 23.8248 16.6236 -1447.38 GPRESSAVG: 2675800 639.252 10.7864 7.94738 24.0282 762.812 30.4668 30.6298 8.48139 -1450.77 ENERGY: 2675800 6343.3795 12240.6495 5015.9126 245.4662 -113385.5576 1125.0453 0.4297 0.0000 35121.1200 -53293.5548 307.7094 -88414.6748 -53113.0118 308.3093 -12394.0468 -45.4382 454740.6860 -11.9022 -16.2338 SMD 2675900 -26.8324 -1.48486 -22.3609 0 -0 68.0798 PRESSURE: 2675900 -11240.2 20.0012 347.362 20.0012 -11525.6 310.994 371.038 291.24 -13670.6 GPRESSURE: 2675900 1038.61 175.212 313.808 107.804 716.485 185.192 337.926 350.523 -1053.72 PRESSAVG: 2675900 654.36 79.4507 106.852 79.4507 626.365 35.897 121.434 26.7569 -1265.21 GPRESSAVG: 2675900 660.66 89.6694 108.538 80.234 620.409 18.056 110.467 42.3703 -1269.42 ENERGY: 2675900 6326.0656 12223.6570 5006.9209 237.6706 -113454.5147 1212.8819 0.4806 0.0000 35267.5849 -53179.2534 308.9926 -88446.8382 -52996.7026 308.1604 -12145.4753 233.7929 455630.2138 5.1724 3.8829 SMD 2676000 -26.1568 -1.5302 -22.4147 0 -0 71.7501 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2676000 -11767.6 57.4463 92.9495 57.4463 -11364.4 219.94 94.1926 210.295 -13757.4 GPRESSURE: 2676000 660.953 150.761 -34.886 105.29 711.421 31.1652 179.147 75.3926 -1541.86 PRESSAVG: 2676000 607.964 31.686 139.503 31.686 630.775 83.7821 138.315 76.1418 -1237.45 GPRESSAVG: 2676000 601.809 17.6424 137.938 28.2213 632.07 85.9619 133.915 63.9968 -1228.32 TIMING: 2676000 CPU: 62256.7, 0.0231591/step Wall: 62256.7, 0.0231591/step, 21.3836 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2676000 6392.9804 12370.5347 5036.1407 250.4275 -113875.2046 1462.0024 1.9912 0.0000 35071.5963 -53289.5315 307.2755 -88361.1278 -53106.8545 309.1419 -12296.4636 -56.4949 454985.4445 0.4298 1.8529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2676000 WRITING COORDINATES TO DCD FILE AT STEP 2676000 WRITING COORDINATES TO RESTART FILE AT STEP 2676000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2676000 FINISHED WRITING RESTART VELOCITIES SMD 2676100 -25.9211 -1.71104 -22.2851 0 -0 62.6786 PRESSURE: 2676100 -11702.3 -351.856 -14.1964 -351.856 -11400.1 -59.4414 2.26455 -62.2523 -13791.4 GPRESSURE: 2676100 465.314 45.9998 71.7857 -251.968 911.186 -92.9588 21.0699 -15.7125 -1520.44 PRESSAVG: 2676100 597.297 26.1572 104.336 26.1572 620.78 86.5809 116.225 80.9198 -1182.01 GPRESSAVG: 2676100 597.596 28.7714 96.4131 30.3251 627.226 97.1798 135.77 84.4405 -1194.64 ENERGY: 2676100 6346.9767 12211.3097 5009.6803 268.7748 -113186.0811 882.7201 1.9274 0.0000 35206.0504 -53258.6417 308.4535 -88464.6922 -53073.2513 308.5063 -12297.9548 -47.9810 454483.0187 12.0210 10.0615 SMD 2676200 -25.6697 -1.31898 -22.2362 0 -0 59.2079 PRESSURE: 2676200 -11477.4 81.9605 -220.965 81.9605 -11650.9 330.976 -219.797 329.676 -13832.6 GPRESSURE: 2676200 555.169 80.0269 139.09 109.291 526.444 194.656 -163.465 363.329 -1453.36 PRESSAVG: 2676200 699.412 1.72343 87.0467 1.72343 608.543 16.4046 93.8133 15.1729 -1326.62 GPRESSAVG: 2676200 696.591 -0.21657 98.7184 -1.06202 606.437 13.7592 81.4258 20.0912 -1316.52 ENERGY: 2676200 6405.6831 12218.5964 4995.4592 236.9041 -113522.8924 1170.1897 2.5991 0.0000 35241.2899 -53252.1709 308.7623 -88493.4608 -53070.6359 308.4555 -12320.3016 -123.9160 454718.8358 -6.2232 -4.4978 LDB: ============= START OF LOAD BALANCING ============== 62305.8 LDB: ============== END OF LOAD BALANCING =============== 62305.8 SMD 2676300 -25.6755 -1.32084 -22.276 0 -0 61.9064 PRESSURE: 2676300 -11651.7 -74.4732 234.028 -74.4732 -11558 264.706 230.007 264.097 -13534.4 GPRESSURE: 2676300 605.019 84.0886 406.648 66.3738 549.336 161.087 272.936 152.781 -1414.18 PRESSAVG: 2676300 575.566 -50.7752 162.697 -50.7752 651.163 195.793 163.586 197.264 -1181.38 GPRESSAVG: 2676300 582.519 -49.0904 166.845 -63.0452 647.122 188.106 165.27 189.511 -1183.29 ENERGY: 2676300 6321.2840 12361.8342 5005.5898 248.6894 -113518.5572 1246.5851 1.8385 0.0000 35178.9817 -53153.7546 308.2164 -88332.7363 -52970.7864 309.3620 -12248.0237 -86.6083 455517.1740 15.1163 15.4507 LDB: ============= START OF LOAD BALANCING ============== 62308.1 LDB: TIME 62308.1 LOAD: AVG 1.53517 MAX 1.59089 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25119 LDB: TIME 62308.1 LOAD: AVG 1.53517 MAX 1.59089 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25119 LDB: ============== END OF LOAD BALANCING =============== 62308.1 SMD 2676400 -25.7114 -1.43042 -22.3213 0 -0 64.9825 PRESSURE: 2676400 -11541 -77.2199 83.8918 -77.2199 -11519.7 2.43117 81.6169 -5.1779 -13088.7 GPRESSURE: 2676400 911.147 107.766 414.729 96.4874 492.876 -14.1118 208.221 -67.1689 -793.686 PRESSAVG: 2676400 606.853 -56.7002 114.907 -56.7002 520.855 188.741 113.731 184.949 -1149.67 GPRESSAVG: 2676400 606.123 -55.9901 111.051 -42.8077 526.263 196.285 115.593 190.979 -1158.77 ENERGY: 2676400 6404.1302 12413.5520 5047.3744 224.2457 -113426.8420 1169.0404 1.0997 0.0000 35002.6443 -53164.7554 306.6714 -88167.3997 -52983.5391 308.8101 -12049.8039 203.4456 455169.0826 -7.3205 -8.7961 SMD 2676500 -25.5399 -1.45221 -22.3126 0 -0 64.3114 PRESSURE: 2676500 -11580.3 -72.31 -42.179 -72.31 -11859.5 166.849 -51.0612 160.664 -13804.2 GPRESSURE: 2676500 929.576 -162.177 100.963 -73.3796 584.567 79.8382 -55.4549 159.913 -1333.77 PRESSAVG: 2676500 634.115 -60.8734 144.153 -60.8734 533.685 94.2465 139.624 87.2883 -1201.27 GPRESSAVG: 2676500 632.244 -60.8872 129.187 -64.2933 523.637 90.4916 134.972 92.364 -1193.39 ENERGY: 2676500 6316.4506 12250.1596 5056.9869 246.6423 -113623.0034 1345.0541 1.3033 0.0000 35208.7242 -53197.6823 308.4769 -88406.4065 -53014.5801 309.2813 -12414.6632 60.1243 456436.8440 -11.1563 -12.5040 SMD 2676600 -25.4341 -1.70975 -22.3985 0 -0 70.2117 PRESSURE: 2676600 -10886.9 -93.0949 170.316 -93.0949 -11975.6 -271.091 156.691 -275.632 -13748.7 GPRESSURE: 2676600 1124.62 -52.3919 121.286 -118.142 554.26 -248.827 61.4267 -285.876 -1421.66 PRESSAVG: 2676600 763.018 -60.0163 92.0568 -60.0163 530.696 58.0699 80.4027 51.2807 -1230 GPRESSAVG: 2676600 755.692 -54.4362 101.069 -60.0249 534.414 61.1464 71.081 43.8131 -1223.27 ENERGY: 2676600 6251.1174 12200.1147 5047.2669 248.6927 -113397.6483 1224.6943 0.8844 0.0000 35175.5107 -53249.3673 308.1859 -88424.8780 -53064.2733 308.8631 -12203.7335 85.7386 455997.1337 21.2375 22.2781 SMD 2676700 -25.659 -1.87354 -22.6773 0 -0 89.5106 PRESSURE: 2676700 -11389.2 -14.2732 395.971 -14.2732 -11681.9 223.187 389.726 221.776 -13618.7 GPRESSURE: 2676700 748.86 57.9371 227.067 185.052 818.011 178.814 269.426 176.822 -1293.51 PRESSAVG: 2676700 726.94 -11.553 36.7649 -11.553 584.309 56.4738 28.2425 51.8354 -1388.75 GPRESSAVG: 2676700 732.925 -14.09 50.5212 -19.6312 591.027 51.5374 31.3544 53.294 -1400.63 ENERGY: 2676700 6351.2277 12253.4441 5036.2800 242.3358 -113914.7257 1654.4643 0.4685 0.0000 35128.6845 -53247.8209 307.7757 -88376.5053 -53057.5711 308.0058 -12229.9149 91.1210 456026.2988 -25.8331 -25.5583 SMD 2676800 -25.4536 -1.92838 -22.7597 0 -0 95.1648 PRESSURE: 2676800 -11797.2 24.8236 165.727 24.8236 -12151.9 114.352 151.467 113.22 -13442.8 GPRESSURE: 2676800 523.44 101.047 131.229 142.883 461.561 80.9428 237.148 153.691 -1302.5 PRESSAVG: 2676800 742.691 10.8266 104.736 10.8266 517.652 60.4398 97.7637 56.0859 -1292.08 GPRESSAVG: 2676800 743.431 25.1567 90.5765 11.3731 513.245 61.7613 98.6145 55.2289 -1290.05 ENERGY: 2676800 6276.4260 12168.8898 5088.1615 250.7464 -113440.7212 1231.5696 0.5906 0.0000 35197.6448 -53226.6925 308.3799 -88424.3373 -53035.0401 307.7120 -12463.9812 -105.8319 456651.9503 -10.5782 -11.1237 SMD 2676900 -25.6671 -1.87336 -22.7353 0 -0 93.3972 PRESSURE: 2676900 -11302.9 -152.885 128.837 -152.885 -11878.1 -17.9929 117.589 -22.568 -13487.4 GPRESSURE: 2676900 749.487 -19.4772 98.4466 3.8317 487.498 153.885 -2.90773 218.581 -1332 PRESSAVG: 2676900 789.318 -25.9658 199.976 -25.9658 493.864 65.2075 185.668 61.5179 -1293.74 GPRESSAVG: 2676900 784.879 -38.4094 201.462 -15.946 496.101 71.3744 187.358 61.617 -1293.6 ENERGY: 2676900 6374.5671 12068.0190 5109.5867 249.6660 -113560.5587 1336.0883 1.5627 0.0000 35208.5619 -53212.5069 308.4755 -88421.0688 -53027.0692 308.2280 -12222.8233 -31.6726 456062.5024 -3.5188 -4.2082 SMD 2677000 -25.7562 -1.53681 -22.4516 0 -0 73.6204 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2677000 -10848.5 206.228 273.24 206.228 -11947.8 -251.016 257.052 -261.732 -12982.5 GPRESSURE: 2677000 1230.06 329.831 3.10285 97.8644 649.609 -209.345 306.39 -244.997 -879.395 PRESSAVG: 2677000 711.611 -43.906 32.5036 -43.906 472.156 -38.106 17.3716 -44.5885 -1192.28 GPRESSAVG: 2677000 706.551 -38.4768 34.3527 -56.4484 464.327 -40.9746 32.1914 -46.1872 -1184.98 TIMING: 2677000 CPU: 62279.9, 0.0232012/step Wall: 62279.9, 0.0232012/step, 21.416 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2677000 6287.2040 12191.3615 5032.5593 259.5855 -113607.6099 1580.9677 1.2720 0.0000 35092.3621 -53162.2978 307.4575 -88254.6599 -52982.6025 308.7142 -11926.2778 333.4246 455607.7125 -2.8389 -4.7002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2677000 WRITING COORDINATES TO DCD FILE AT STEP 2677000 WRITING COORDINATES TO RESTART FILE AT STEP 2677000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2677000 FINISHED WRITING RESTART VELOCITIES SMD 2677100 -25.6846 -1.36132 -22.6542 0 -0 87.6269 PRESSURE: 2677100 -11839.3 -153.59 49.1813 -153.59 -12603.4 -174.902 41.0289 -177.979 -13597.6 GPRESSURE: 2677100 445.827 34.548 -56.7071 32.4533 113.16 -39.9021 192.015 -141.111 -1600.51 PRESSAVG: 2677100 736.286 -28.5242 94.9906 -28.5242 523.572 -118.376 87.2747 -128.387 -1207.83 GPRESSAVG: 2677100 735.693 -37.9051 90.3281 -23.5044 532.425 -116.417 80.702 -134.427 -1212.58 ENERGY: 2677100 6328.5013 12139.9184 5047.2182 263.1439 -113316.0988 1019.9107 1.1394 0.0000 35337.4274 -53178.8394 309.6046 -88516.2669 -52991.8938 308.4959 -12680.1173 -347.1730 456380.2464 17.3415 18.5134 SMD 2677200 -25.5067 -1.36636 -22.8991 0 -0 104.57 PRESSURE: 2677200 -11271.2 -93.7153 201.87 -93.7153 -12169 -122.275 192.758 -133.338 -12939.9 GPRESSURE: 2677200 789.454 37.7158 88.2976 -39.9667 468.364 13.0822 321.428 -89.9557 -1006.67 PRESSAVG: 2677200 748.182 -67.3939 52.4913 -67.3939 425.672 51.1485 43.0633 44.9862 -1263.76 GPRESSAVG: 2677200 757.241 -54.413 51.5766 -58.9247 425.472 41.8802 40.298 50.3898 -1267.24 ENERGY: 2677200 6371.1931 12121.3307 5040.1051 244.4048 -113663.7213 1413.2034 1.8291 0.0000 35275.5038 -53196.1514 309.0620 -88471.6552 -53019.6108 309.1010 -12126.6951 83.7172 455130.4581 -29.9692 -28.1740 SMD 2677300 -25.6018 -1.21811 -22.7003 0 -0 90.6941 PRESSURE: 2677300 -10800.6 -299.154 104.546 -299.154 -11561.4 -320.933 101.243 -323.938 -13402.2 GPRESSURE: 2677300 1155.47 38.2132 53.1452 -124.368 552.896 -151.585 157.963 -158.625 -1474.68 PRESSAVG: 2677300 754.881 -11.3996 63.1854 -11.3996 406.732 -145.394 55.3248 -153.426 -1169.82 GPRESSAVG: 2677300 751.621 -17.9838 67.1265 -14.3942 401.552 -129.895 52.752 -156.993 -1161.74 ENERGY: 2677300 6336.4833 12235.6388 5051.1008 267.4950 -113393.8412 1304.7607 0.8629 0.0000 35079.1844 -53118.3154 307.3420 -88197.4998 -52934.2338 308.5074 -11921.3907 77.8975 456023.5203 -2.7351 -2.8544 SMD 2677400 -25.8392 -1.25481 -22.8065 0 -0 97.9971 PRESSURE: 2677400 -12067 -96.1138 -158.312 -96.1138 -11692.4 -103.772 -163.716 -114.299 -13740.3 GPRESSURE: 2677400 21.484 45.8749 -92.359 -68.0146 282.231 -20.3103 23.736 -98.5738 -1682.85 PRESSAVG: 2677400 700.726 -23.3104 70.9609 -23.3104 606.018 -130.197 65.0056 -140.671 -1310.62 GPRESSAVG: 2677400 714.332 -26.6598 71.8653 -14.6722 607.57 -138.471 74.7978 -131.522 -1314.84 ENERGY: 2677400 6364.0996 12278.4952 5063.4690 247.2686 -113255.9254 1007.0491 0.9011 0.0000 35263.4986 -53031.1443 308.9568 -88294.6429 -52843.3712 308.5678 -12499.8823 -459.7124 456412.0531 -1.2914 2.3533 SMD 2677500 -26.0692 -1.75873 -22.8534 0 -0 101.189 PRESSURE: 2677500 -11384.9 -119.88 -135.518 -119.88 -11717.6 -245.25 -140.217 -254.064 -13318.5 GPRESSURE: 2677500 712.142 -174.994 98.76 -121.907 635.109 -101.129 -43.6505 -225.867 -1052.03 PRESSAVG: 2677500 621.959 -78.5064 81.2145 -78.5064 633.809 -8.7513 74.8598 -17.6376 -1179.95 GPRESSAVG: 2677500 621.24 -71.3167 83.8196 -88.9057 634.061 -2.31387 66.4839 -14.0244 -1177.35 ENERGY: 2677500 6328.3020 12203.9246 4998.8069 258.9245 -113200.7349 1104.7758 0.9275 0.0000 35254.4254 -53050.6480 308.8773 -88305.0735 -52862.2177 309.3512 -12140.3562 98.4075 456104.6971 25.2738 25.9826 SMD 2677600 -26.1684 -1.51237 -22.908 0 -0 104.912 PRESSURE: 2677600 -12076.9 55.4794 -7.13594 55.4794 -11914.8 30.1112 -17.1694 25.0248 -13595.6 GPRESSURE: 2677600 465.144 159.116 -85.4083 29.0086 551.797 -3.86739 48.6827 38.7659 -1159.91 PRESSAVG: 2677600 638.671 -41.5532 68.0594 -41.5532 620.327 -33.9214 59.5746 -42.6937 -1235.13 GPRESSAVG: 2677600 628.05 -56.566 65.4833 -34.7345 617.664 -47.8057 64.0902 -40.2339 -1232.05 ENERGY: 2677600 6471.1088 12068.9319 5075.1524 264.7784 -113507.8397 1328.6637 0.6968 0.0000 35319.0408 -52979.4668 309.4435 -88298.5076 -52798.1027 308.7967 -12529.0719 -47.6568 455497.5724 7.9568 4.5554 SMD 2677700 -25.9369 -1.06039 -22.7307 0 -0 92.5221 PRESSURE: 2677700 -11589.9 159.926 311.774 159.926 -11324.8 -193.013 289.743 -205.491 -12943.1 GPRESSURE: 2677700 1046.17 -159.655 208.639 -3.85154 901.399 -109.497 233.479 -61.6996 -956.604 PRESSAVG: 2677700 592.911 29.0913 17.2806 29.0913 630.312 42.4685 1.33155 34.3702 -1184.64 GPRESSAVG: 2677700 600.078 43.0121 17.5149 24.5278 624.531 47.3992 1.54943 27.1463 -1193.75 ENERGY: 2677700 6450.9236 12271.0794 5046.8263 235.3258 -113326.3190 1212.5063 1.5192 0.0000 35076.4919 -53031.6464 307.3184 -88108.1383 -52844.5386 309.5439 -11952.5987 330.3202 455572.3875 12.8612 10.2858 SMD 2677800 -25.8601 -1.3046 -22.4236 0 -0 71.1184 PRESSURE: 2677800 -12177.4 70.6216 187.101 70.6216 -11925.6 385.561 173.531 366.197 -13431.9 GPRESSURE: 2677800 414.008 -36.8554 136.957 -5.83784 375.159 141.183 72.2101 366.337 -1380.82 PRESSAVG: 2677800 631.1 18.7888 73.6575 18.7888 566.209 -46.9336 53.8255 -66.5569 -1181.42 GPRESSAVG: 2677800 626.44 10.4286 66.0007 17.3742 574.726 -50.3511 52.2615 -71.5968 -1181.94 ENERGY: 2677800 6502.0989 12085.0887 5119.2547 249.9837 -113323.9338 1225.8630 2.7186 0.0000 35156.4096 -52982.5167 308.0186 -88138.9263 -52800.8595 308.7295 -12511.6004 -197.2176 456305.6810 5.2975 6.4091 SMD 2677900 -25.9318 -1.83161 -22.392 0 -0 68.8546 PRESSURE: 2677900 -12153.5 30.7198 528.623 30.7198 -11437.8 -303.498 499.906 -319.427 -13429.9 GPRESSURE: 2677900 277.435 -157.277 402.586 -40.8521 567.598 -73.8546 304.893 -278.111 -1288.34 PRESSAVG: 2677900 743.061 -20.2156 136.3 -20.2156 616.396 -82.7843 113.006 -99.057 -1268.74 GPRESSAVG: 2677900 739.593 -17.2872 143.736 -21.0154 611.369 -81.6468 112.016 -102.575 -1271.34 ENERGY: 2677900 6399.0406 12153.4460 5040.4199 251.0461 -113179.6671 1094.0240 3.4800 0.0000 35309.6012 -52928.6093 309.3608 -88238.2105 -52744.4052 308.6427 -12340.4013 -147.7672 456508.9012 30.2395 26.5400 SMD 2678000 -26.3024 -1.95837 -22.0917 0 -0 47.9211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2678000 -11107.5 75.9068 251.986 75.9068 -10986.4 8.14001 228.5 -10.5192 -12812.9 GPRESSURE: 2678000 838.458 4.27229 460.563 107.895 849.121 143.975 38.0985 63.122 -947.588 PRESSAVG: 2678000 702.67 11.544 112.873 11.544 533.623 -50.5416 84.3891 -68.6221 -1290.21 GPRESSAVG: 2678000 705.884 10.8399 111.168 11.6642 534.323 -45.1997 87.4772 -62.6573 -1282.74 TIMING: 2678000 CPU: 62303.1, 0.0231646/step Wall: 62303.1, 0.0231646/step, 21.3758 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2678000 6312.7908 12249.2992 5060.6666 242.9766 -113132.4946 1185.6595 2.6924 0.0000 35191.0453 -52887.3643 308.3221 -88078.4096 -52700.8676 309.4581 -11635.5891 246.6639 455760.6852 -17.9729 -14.1779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2678000 WRITING COORDINATES TO DCD FILE AT STEP 2678000 WRITING COORDINATES TO RESTART FILE AT STEP 2678000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2678000 FINISHED WRITING RESTART VELOCITIES SMD 2678100 -25.6465 -2.28081 -22.3316 0 -0 64.5175 PRESSURE: 2678100 -10962.3 105.467 -68.0005 105.467 -11542.1 -69.7731 -82.3679 -82.6341 -13246.5 GPRESSURE: 2678100 915.401 8.66687 185.4 -30.8223 629.041 -52.6911 -101.756 -315.106 -1403.69 PRESSAVG: 2678100 801.222 70.9236 69.1501 70.9236 549.013 66.1301 56.0995 51.9575 -1419.55 GPRESSAVG: 2678100 803.05 71.5478 63.3934 83.0755 554.716 70.2469 60.3513 45.6176 -1417.66 ENERGY: 2678100 6406.9943 12126.3715 5102.3165 256.8571 -113343.0014 1397.7397 2.1435 0.0000 35125.7803 -52924.7984 307.7502 -88050.5787 -52734.9507 308.8497 -11916.9655 46.9166 456311.8971 -23.1041 -19.9632 SMD 2678200 -25.0416 -1.92195 -22.6255 0 -0 84.8664 PRESSURE: 2678200 -11142.4 -67.4905 159.547 -67.4905 -12031.5 329.015 140.042 314.867 -12780.5 GPRESSURE: 2678200 1218.49 -118.477 188.007 -98.9741 525.246 353.033 39.0689 212.814 -815.233 PRESSAVG: 2678200 660.48 -13.9812 146.3 -13.9812 519.411 -21.4517 131.251 -35.5404 -1213.93 GPRESSAVG: 2678200 662.842 -11.0424 149.906 -29.9614 519.777 -29.2834 117.569 -36.1212 -1218.99 ENERGY: 2678200 6354.5891 12245.8926 5028.0537 248.2004 -113473.1647 1247.8887 3.5992 0.0000 35350.5361 -52994.4049 309.7194 -88344.9410 -52803.9223 309.7047 -11984.8341 309.5014 455334.8553 -11.3476 -12.1232 SMD 2678300 -24.6534 -1.61397 -22.7591 0 -0 94.0811 PRESSURE: 2678300 -11740.7 -66.4726 101.207 -66.4726 -12155.5 88.1334 84.3314 64.8149 -13217.8 GPRESSURE: 2678300 665.454 -16.2208 56.3809 -7.61195 321.604 179.202 -131.429 -99.36 -1002.61 PRESSAVG: 2678300 740.046 -47.4461 21.0805 -47.4461 467.942 -3.54789 4.01647 -23.0447 -1254.13 GPRESSAVG: 2678300 736.499 -57.3119 25.8828 -32.1856 464.399 -5.12825 13.3318 -19.7168 -1249.64 ENERGY: 2678300 6376.0712 12191.5179 5054.9047 251.7256 -113425.7702 1347.0303 4.3798 0.0000 35187.1708 -53012.9699 308.2881 -88200.1407 -52824.1646 309.4038 -12371.3654 -5.1843 455359.8415 -15.3815 -16.2482 SMD 2678400 -24.9026 -1.69623 -22.5422 0 -0 78.9439 PRESSURE: 2678400 -11662.9 -199.477 135.426 -199.477 -11239.9 -209.899 126.243 -227.218 -13241.5 GPRESSURE: 2678400 486.471 10.112 115.344 -85.5048 896.464 -181.627 -209.008 -202.377 -1027.64 PRESSAVG: 2678400 703.699 -85.9267 -40.2975 -85.9267 583.127 65.2228 -54.03 46.7948 -1257.87 GPRESSAVG: 2678400 699.385 -79.6188 -38.1967 -89.6388 588.855 64.8095 -62.1769 54.6086 -1258 ENERGY: 2678400 6327.9093 12088.0109 5063.6777 259.0380 -113275.6109 1302.2369 2.9622 0.0000 35191.0770 -53040.6989 308.3223 -88231.7759 -52850.8796 309.1528 -12048.0996 118.4311 456334.2089 9.6525 10.0807 SMD 2678500 -25.1557 -1.54238 -22.2191 0 -0 56.4232 PRESSURE: 2678500 -11695.1 -228.091 -52.0464 -228.091 -11471.5 267.63 -55.4387 257.12 -13872.3 GPRESSURE: 2678500 337.337 -68.5977 -27.7167 -85.7269 742.241 191.694 5.78026 80.6181 -1431.13 PRESSAVG: 2678500 564.381 48.3717 58.5724 48.3717 656.926 -124.684 55.7076 -139.699 -1189.98 GPRESSAVG: 2678500 569.133 48.4474 60.1603 51.5793 643.899 -119.789 60.8416 -134.31 -1180.96 ENERGY: 2678500 6445.6701 12234.3298 5030.3126 252.2015 -113068.8249 967.1405 2.5475 0.0000 35087.3499 -53049.2730 307.4135 -88136.6228 -52868.7741 308.7946 -12346.3225 -117.1834 456549.5971 10.4428 10.6897 SMD 2678600 -25.3202 -1.30325 -22.3548 0 -0 65.7828 PRESSURE: 2678600 -11641.9 -152.046 472.347 -152.046 -11805.4 -288.322 464.463 -294.136 -13585.5 GPRESSURE: 2678600 545.091 90.1962 289.695 -22.2362 321.687 -96.9097 384.548 -53.8057 -1476.35 PRESSAVG: 2678600 678.481 59.2614 99.3802 59.2614 517.318 -64.4276 91.9662 -71.5403 -1147.67 GPRESSAVG: 2678600 682.584 63.7123 97.8323 52.2235 526.595 -72.553 93.1003 -80.4313 -1156.95 ENERGY: 2678600 6338.4978 12096.2259 5055.9601 233.7215 -113300.8004 1135.2573 2.6832 0.0000 35385.3023 -53053.1523 310.0240 -88438.4545 -52866.8326 308.8067 -12344.2556 -203.1892 456710.7090 16.0442 17.4101 SMD 2678700 -25.5884 -1.3303 -22.295 0 -0 61.5616 PRESSURE: 2678700 -11844.5 -27.5395 400.309 -27.5395 -11702.3 -493.644 396.538 -503.136 -14033.9 GPRESSURE: 2678700 491.524 49.2845 194.635 -3.3273 443.349 -251.905 365.491 -249.659 -1688.62 PRESSAVG: 2678700 713.516 95.3974 130.96 95.3974 520.879 -22.5747 122.758 -33.1961 -1236.38 GPRESSAVG: 2678700 708.667 90.0941 122.104 87.8157 520.411 -18.4164 116.962 -33.8346 -1240.79 ENERGY: 2678700 6307.1619 12287.5006 5058.7422 236.0486 -113157.1498 950.7973 0.8017 0.0000 35254.3379 -53061.7595 308.8766 -88316.0974 -52871.1875 309.4817 -12526.9109 -251.2477 455265.8290 -0.6631 -3.9044 SMD 2678800 -26.0477 -1.3018 -22.6015 0 -0 82.7821 PRESSURE: 2678800 -11704.3 -433.525 409.797 -433.525 -11942.4 38.3919 407.91 23.2821 -13456.7 GPRESSURE: 2678800 888.515 -42.1545 422.516 -265.64 444.074 52.945 226.267 -108.254 -1028.46 PRESSAVG: 2678800 704.292 -93.3151 181.549 -93.3151 475.473 -58.6041 179.075 -69.1659 -1200.21 GPRESSAVG: 2678800 709.599 -91.0922 190.812 -90.5353 465.64 -51.5044 187.618 -70.1915 -1189.77 ENERGY: 2678800 6400.7135 12257.8334 5087.2467 248.0275 -113395.5458 1200.0542 1.3872 0.0000 35138.5707 -53061.7126 307.8623 -88200.2833 -52875.5354 308.7587 -12367.8153 101.3769 454628.9731 -6.8137 -4.8424 SMD 2678900 -25.8866 -1.42926 -22.485 0 -0 74.6208 PRESSURE: 2678900 -11028.8 -373.954 105.644 -373.954 -10980.1 -15.9864 109.209 -38.1026 -12451.8 GPRESSURE: 2678900 1352.48 -217.506 -62.837 -106.051 1255.49 123.212 200.179 72.2393 -496.75 PRESSAVG: 2678900 649.435 -145.838 74.0532 -145.838 394.235 -3.12531 78.5464 -21.4906 -1128.21 GPRESSAVG: 2678900 645.282 -143.137 67.0537 -138.24 407.231 -13.0814 77.7366 -18.1133 -1138.91 ENERGY: 2678900 6318.6645 12160.3795 5034.4174 262.0956 -113458.0290 1434.0230 1.2899 0.0000 35131.7649 -53115.3941 307.8027 -88247.1591 -52938.9520 308.7336 -11486.8801 703.7420 454613.8275 -28.1795 -28.7977 SMD 2679000 -25.0961 -0.728846 -22.5971 0 -0 82.3394 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2679000 -11826.5 -180.933 -30.6832 -180.933 -12039.3 -8.24216 -22.1292 -29.4848 -13122.3 GPRESSURE: 2679000 704.17 -52.4861 7.03786 -26.8024 261.885 -44.0072 108.577 12.3804 -1173.8 PRESSAVG: 2679000 745.062 -67.8809 107.959 -67.8809 506.162 -46.1888 115.997 -66.4939 -1235.85 GPRESSAVG: 2679000 740.312 -71.2751 106.868 -73.9393 504.634 -38.1434 106.097 -59.6083 -1229.99 TIMING: 2679000 CPU: 62326.2, 0.0231595/step Wall: 62326.2, 0.0231595/step, 21.3646 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2679000 6361.4381 12142.9311 5051.3593 273.3041 -113486.9219 1240.7387 1.5579 0.0000 35370.9428 -53044.6499 309.8982 -88415.5927 -52853.6668 309.6908 -12329.3616 -69.2491 455983.7988 5.1240 4.9841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2679000 WRITING COORDINATES TO DCD FILE AT STEP 2679000 WRITING COORDINATES TO RESTART FILE AT STEP 2679000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2679000 FINISHED WRITING RESTART VELOCITIES SMD 2679100 -24.9305 -0.281955 -22.7949 0 -0 96.0111 PRESSURE: 2679100 -11600.6 94.9312 163.047 94.9312 -12537.7 -115.055 161.313 -129.62 -13379 GPRESSURE: 2679100 610.618 61.6363 112.295 -29.7992 -291.568 -109.352 122.262 -175.915 -1444.97 PRESSAVG: 2679100 772.221 -157.744 130.974 -157.744 446.594 35.5913 135.5 16.544 -1203.34 GPRESSAVG: 2679100 777.925 -167.179 136.476 -158.143 448.209 35.5172 139.972 8.61925 -1207.24 ENERGY: 2679100 6382.6030 12150.2969 5028.1465 256.4486 -113143.8150 1073.5173 1.4080 0.0000 35210.3768 -53041.0180 308.4914 -88251.3948 -52853.0558 309.2581 -12505.7271 -375.3055 457060.2231 5.1570 6.2977 SMD 2679200 -24.8375 -0.479822 -22.9703 0 -0 108.128 PRESSURE: 2679200 -10785.9 196.432 -33.4855 196.432 -11488.1 63.5791 -40.2307 51.4558 -12833.5 GPRESSURE: 2679200 1398.86 153.576 -63.3472 191.711 1024.82 -23.487 13.4855 89.3676 -816.192 PRESSAVG: 2679200 770.686 23.161 90.5764 23.161 448.077 22.0992 87.4434 10.8474 -1272.5 GPRESSAVG: 2679200 766.757 26.7221 89.8022 25.842 450.104 23.3637 96.1474 8.24245 -1262.57 ENERGY: 2679200 6348.1685 12230.5597 5059.5618 237.9543 -113866.6073 1602.4557 2.0259 0.0000 35391.0386 -52994.8429 310.0743 -88385.8815 -52809.8438 309.2521 -11702.4930 535.8292 455012.2524 -17.9128 -15.2368 SMD 2679300 -24.8536 -1.02917 -22.9275 0 -0 105.088 PRESSURE: 2679300 -11276.4 370.58 -139.813 370.58 -11888.4 -134.755 -142.664 -142.281 -12695.7 GPRESSURE: 2679300 944.896 180.775 -102.532 316.465 453.322 162.811 118.608 -24.163 -811.498 PRESSAVG: 2679300 724.109 32.6286 179.283 32.6286 404.091 46.9559 173.978 36.6905 -1177.5 GPRESSAVG: 2679300 723.191 38.5278 180.241 25.3339 402.262 41.301 171.622 45.1435 -1180.93 ENERGY: 2679300 6462.7536 12248.5501 5039.9789 258.1483 -113616.3573 1413.1880 2.4669 0.0000 35267.4443 -52923.8272 308.9914 -88191.2716 -52743.7661 309.9578 -11953.4965 195.5733 455318.5768 -16.4330 -18.4921 SMD 2679400 -25.2042 -1.52934 -22.648 0 -0 85.5999 PRESSURE: 2679400 -11372.1 297.932 -65.8919 297.932 -11994.9 26.9765 -82.8148 25.8481 -12951.6 GPRESSURE: 2679400 812.662 174.035 -90.2522 187.358 393.254 188.828 10.9044 61.1463 -981.032 PRESSAVG: 2679400 752.059 31.2898 123.337 31.2898 356.255 -12.7248 114.207 -17.4471 -1080.74 GPRESSAVG: 2679400 758.566 35.0957 127.098 38.5959 352 -10.3244 112.104 -20.6679 -1084.71 ENERGY: 2679400 6403.5454 12204.4416 5011.4452 258.9515 -113376.8436 1219.8067 2.4911 0.0000 35422.1811 -52853.9810 310.3471 -88276.1621 -52663.5289 310.2066 -12106.1963 74.9615 455990.3402 9.1901 8.6198 SMD 2679500 -25.3156 -2.12339 -22.501 0 -0 75.3151 PRESSURE: 2679500 -11220.7 363.098 239.365 363.098 -12267.7 -147.995 216.33 -148.115 -13292.7 GPRESSURE: 2679500 963.666 190.778 331.655 136.867 268.278 -47.5902 292.922 -56.5428 -945.294 PRESSAVG: 2679500 785.044 65.659 117.067 65.659 399.988 -25.7199 94.5677 -28.9082 -1265.46 GPRESSAVG: 2679500 780.266 67.2574 120.037 58.1569 406.411 -25.5247 83.137 -39.16 -1264.12 ENERGY: 2679500 6350.2964 12078.4365 4994.6840 254.1578 -113354.1035 1311.2106 2.6582 0.0000 35506.1328 -52856.5272 311.0827 -88362.6600 -52666.9425 310.2477 -12260.3785 95.5499 456676.0180 -26.8081 -25.8145 SMD 2679600 -25.6755 -1.68049 -23.1231 0 -0 118.471 PRESSURE: 2679600 -11630.2 -11.5918 -354.379 -11.5918 -11737 25.5367 -365.405 30.2591 -13557.2 GPRESSURE: 2679600 512.018 -24.123 -191.167 -45.4956 376.255 -120.702 -241.019 -25.4045 -1299.98 PRESSAVG: 2679600 777.799 97.8903 81.3844 97.8903 410.141 -16.1975 61.5085 -14.4521 -1159.02 GPRESSAVG: 2679600 775.226 92.706 75.8102 118.567 405.599 -15.4918 68.0618 -11.382 -1161.61 ENERGY: 2679600 6240.2953 12304.5765 5024.9036 238.8480 -113326.7539 1197.2176 1.7958 0.0000 35393.2314 -52925.8857 310.0935 -88319.1170 -52737.0165 310.0275 -12308.1354 -137.2349 457222.3703 9.6406 6.4053 SMD 2679700 -25.5646 -1.2903 -22.295 0 -0 60.8654 PRESSURE: 2679700 -10843.7 96.626 -29.2473 96.626 -11792.7 247.132 -32.1019 249.737 -13399.1 GPRESSURE: 2679700 1129.2 -50.1082 52.6127 91.6176 399.327 174.568 152.31 305.817 -1141.68 PRESSAVG: 2679700 767.075 42.3501 97.2782 42.3501 423.345 -50.9455 89.8353 -46.1898 -1215.17 GPRESSAVG: 2679700 762.15 29.9466 96.0369 35.8639 428.548 -53.8685 95.8171 -44.0904 -1210.88 ENERGY: 2679700 6313.0503 12335.7756 4979.3772 264.2011 -113186.2902 1106.4849 0.9790 0.0000 35304.6333 -52881.7888 309.3172 -88186.4220 -52698.2745 309.8556 -12011.8034 128.9491 456590.9677 -8.2495 -6.7271 SMD 2679800 -25.3672 -0.679981 -22.2863 0 -0 60.1928 PRESSURE: 2679800 -11021.7 72.8348 160.784 72.8348 -12091.5 294.175 158.494 292.258 -12961.3 GPRESSURE: 2679800 977.256 82.3034 215.975 -195.201 356.724 151.015 19.864 213.344 -824.434 PRESSAVG: 2679800 722.651 -5.34512 87.0206 -5.34512 405.771 -4.73755 83.7164 -3.94794 -1228.63 GPRESSAVG: 2679800 732.481 17.0283 87.079 -17.4333 407.271 -1.0404 91.3452 2.80747 -1235.54 ENERGY: 2679800 6346.1837 12163.6739 5065.2524 261.1045 -113110.9785 1097.2678 0.4068 0.0000 35365.8356 -52811.2538 309.8535 -88177.0894 -52619.4273 309.7557 -12024.8063 169.8489 455884.1560 -33.4035 -31.9308 SMD 2679900 -25.8374 -1.19352 -22.1879 0 -0 53.2825 PRESSURE: 2679900 -11235.5 -219.453 343.745 -219.453 -11637.6 221.066 348.308 204.041 -12905.6 GPRESSURE: 2679900 775.169 -49.4087 180.308 -164.953 604.421 292.031 287.111 -116.162 -716.07 PRESSAVG: 2679900 696.727 -31.038 55.0108 -31.038 425.544 -30.2904 56.6339 -38.7423 -1123.95 GPRESSAVG: 2679900 695.42 -39.2557 56.6251 -24.3619 412.1 -40.8352 44.4223 -44.7891 -1123.81 ENERGY: 2679900 6270.4720 12247.7344 5068.9062 248.8943 -113088.2545 1106.6509 1.1329 0.0000 35324.8391 -52819.6246 309.4943 -88144.4638 -52632.8772 309.9259 -11926.2174 221.1732 455854.4310 -0.5588 -5.4293 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2680000 -25.6552 -1.67821 -21.9783 0 -0 38.6545 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2680000 -11488.4 -300.927 -120.159 -300.927 -11534.2 -67.5912 -116.649 -81.6067 -13056.1 GPRESSURE: 2680000 819.123 -129.942 65.6631 -221.984 583.73 -113.443 17.633 -9.55375 -960.554 PRESSAVG: 2680000 626.319 41.9008 119.053 41.9008 533.513 -70.0508 121.26 -85.0351 -1114.03 GPRESSAVG: 2680000 622.914 36.5118 119.592 47.0991 537.487 -68.5126 122.556 -85.8359 -1104.11 TIMING: 2680000 CPU: 62351, 0.0247325/step Wall: 62351, 0.0247325/step, 22.8089 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680000 6234.0983 12288.7021 4988.7162 252.1471 -113176.2532 1153.2945 1.3010 0.0000 35499.0597 -52758.9345 311.0207 -88257.9941 -52573.8053 310.6231 -12026.2447 147.4331 454587.1597 15.2661 18.7637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2680000 WRITING COORDINATES TO DCD FILE AT STEP 2680000 WRITING COORDINATES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART VELOCITIES SMD 2680100 -25.7278 -1.67524 -22.5117 0 -0 75.6428 PRESSURE: 2680100 -12105.9 82.2095 -67.2248 82.2095 -11878.9 -417.74 -52.8325 -428.59 -13595.8 GPRESSURE: 2680100 295.932 55.6029 57.1584 -1.66279 125.613 -173.885 78.6202 -394.345 -1590.71 PRESSAVG: 2680100 729.658 -113.064 66.7998 -113.064 472.198 -31.3074 80.3226 -45.5587 -1169.58 GPRESSAVG: 2680100 734.009 -114.853 63.3963 -117.215 473.018 -23.0497 84.8984 -47.8105 -1177.38 ENERGY: 2680100 6368.9498 12360.9281 4996.6694 259.5237 -112871.4405 1061.0702 1.3414 0.0000 35075.0920 -52747.8657 307.3061 -87822.9577 -52564.6385 309.3282 -12526.8573 -389.7215 456515.1743 10.7603 9.8835 SMD 2680200 -25.5237 -1.84179 -23.2078 0 -0 123.936 PRESSURE: 2680200 -11477.6 -52.4129 -43.1342 -52.4129 -11703.3 252.957 -24.3711 237.551 -13689.6 GPRESSURE: 2680200 716.628 -150.925 2.63756 -110.001 453.359 376.689 -6.00209 92.9997 -1207.23 PRESSAVG: 2680200 777.222 27.4348 20.4452 27.4348 520.166 -99.1782 35.8399 -111.905 -1208.58 GPRESSAVG: 2680200 770.869 26.5711 29.1925 35.0631 517.592 -98.9937 35.9065 -114.52 -1208.81 ENERGY: 2680200 6315.9852 12360.4599 4965.5655 242.0419 -112958.5037 905.7272 2.1168 0.0000 35370.1590 -52796.4483 309.8913 -88166.6073 -52612.4366 309.5648 -12290.1355 -12.4136 455323.3524 29.6014 26.5511 LDB: ============= START OF LOAD BALANCING ============== 62400 LDB: ============== END OF LOAD BALANCING =============== 62400 SMD 2680300 -25.5163 -1.75186 -23.4544 0 -0 141.002 PRESSURE: 2680300 -11815.9 6.85307 -251.66 6.85307 -12066.7 108.793 -244.064 92.6156 -13147.8 GPRESSURE: 2680300 643.842 -77.7124 -232.942 91.2568 280.919 -0.675165 -175.517 -84.4397 -990.291 PRESSAVG: 2680300 660.09 -10.1033 -75.6681 -10.1033 579.449 78.976 -63.1316 61.7951 -1198.05 GPRESSAVG: 2680300 655.319 -5.48506 -88.3344 -23.5882 586.074 74.0871 -54.8457 58.4121 -1186.92 ENERGY: 2680300 6362.5102 12343.9426 4947.5190 248.9311 -113194.2079 1066.1144 2.1329 0.0000 35345.0407 -52878.0169 309.6713 -88223.0577 -52695.2451 310.4099 -12343.4594 -21.8435 455283.0795 13.8294 18.1558 LDB: ============= START OF LOAD BALANCING ============== 62402.3 LDB: TIME 62402.3 LOAD: AVG 1.53705 MAX 1.58169 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25479 LDB: TIME 62402.3 LOAD: AVG 1.53705 MAX 1.58169 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25479 LDB: ============== END OF LOAD BALANCING =============== 62402.3 SMD 2680400 -25.7717 -2.16629 -23.1498 0 -0 119.77 PRESSURE: 2680400 -11652 -301.077 -348.524 -301.077 -11705.4 -235.071 -355.413 -247.16 -13379.7 GPRESSURE: 2680400 670.017 -263.912 -274.749 -215.9 640.966 -153.557 -202.685 -201.584 -923.227 PRESSAVG: 2680400 712.309 0.733003 -27.3634 0.733003 539.653 -68.5409 -20.8625 -81.5623 -1247.33 GPRESSAVG: 2680400 723.364 -3.52699 -14.238 11.523 537.384 -61.702 -29.6423 -75.235 -1254.09 ENERGY: 2680400 6299.9237 12272.3514 5035.7859 245.9924 -113473.3641 1299.3127 2.1024 0.0000 35350.0224 -52967.8732 309.7149 -88317.8956 -52788.5444 310.1732 -12245.7163 129.2519 455173.7277 1.5432 2.2201 SMD 2680500 -25.4946 -1.66223 -23.2032 0 -0 123.405 PRESSURE: 2680500 -11435.4 105.95 148.992 105.95 -12236.1 87.0989 146.826 80.8534 -13400 GPRESSURE: 2680500 844.766 56.5434 179.902 -27.2712 360.538 -71.9894 207.864 6.07897 -1210.12 PRESSAVG: 2680500 819.123 44.3547 4.53942 44.3547 539.34 -51.5437 -4.00077 -63.0447 -1391.79 GPRESSAVG: 2680500 806.224 42.2646 4.0716 45.1041 536.008 -61.3258 -1.8311 -58.224 -1394.33 ENERGY: 2680500 6293.5777 12336.1303 5017.5334 237.0554 -112998.2596 987.4777 1.7866 0.0000 35146.1073 -52978.5911 307.9283 -88124.6984 -52801.6214 309.0626 -12357.1804 -1.6057 455318.3996 -11.1089 -17.3647 SMD 2680600 -25.463 -1.27851 -22.9642 0 -0 106.735 PRESSURE: 2680600 -11475.4 -91.7454 -339.608 -91.7454 -11426.3 -122.436 -337.657 -127.053 -13465.9 GPRESSURE: 2680600 679.01 101.415 -255.257 -69.3553 502.994 44.0878 -282.02 -60.6325 -1221.97 PRESSAVG: 2680600 795.617 32.9406 -78.4113 32.9406 443.801 -69.4047 -78.4678 -73.2817 -1186.69 GPRESSAVG: 2680600 801.268 41.67 -84.2029 31.094 438.985 -59.7147 -79.6406 -82.9887 -1181.98 ENERGY: 2680600 6340.3046 12295.3100 4985.6610 248.0737 -112793.8857 891.3715 2.4527 0.0000 35091.8361 -52938.8761 307.4528 -88030.7122 -52755.1476 308.4998 -12122.5407 -13.3225 456100.7477 17.5743 19.4233 SMD 2680700 -25.4352 -1.42051 -22.5834 0 -0 80.2061 PRESSURE: 2680700 -11323.9 -150.333 -508.471 -150.333 -11731.5 -157.663 -499.724 -159.685 -13204.7 GPRESSURE: 2680700 572.531 -47.0727 -232.849 21.6775 340.029 -53.0741 -114.108 -117.57 -1171.01 PRESSAVG: 2680700 742.414 6.07007 -21.605 6.07007 453.933 -4.18873 -19.9544 -7.60217 -1233.42 GPRESSAVG: 2680700 749.735 3.18813 -16.6266 -1.89597 447.552 -10.5258 -17.6579 1.27838 -1235.65 ENERGY: 2680700 6350.7259 12409.9042 4966.2396 265.1824 -113073.5990 1026.3570 2.5434 0.0000 35240.9912 -52811.6554 308.7596 -88052.6466 -52626.9604 308.9546 -12086.7049 -86.1503 456607.0589 -12.3560 -12.7892 SMD 2680800 -25.3042 -1.61123 -22.3594 0 -0 64.5737 PRESSURE: 2680800 -11108.7 223.018 -51.7364 223.018 -11518.1 -196.75 -37.6428 -196.161 -13201.1 GPRESSURE: 2680800 914.984 64.5526 111.392 -75.3609 401.438 -46.2296 88.6835 -176.531 -1231.95 PRESSAVG: 2680800 759.661 -17.5003 -23.2019 -17.5003 502.177 32.9962 -12.9866 33.6645 -1189.72 GPRESSAVG: 2680800 755.767 -14.3999 -31.4438 -26.0138 508.7 30.4527 -24.1277 37.4235 -1196.21 ENERGY: 2680800 6334.0723 12309.7032 4984.1636 244.9420 -113299.0850 1182.3780 1.5881 0.0000 35374.2780 -52867.9597 309.9274 -88242.2378 -52682.2947 309.9084 -11942.6092 28.1569 456846.3213 24.0400 22.7531 SMD 2680900 -25.3273 -1.68897 -22.5015 0 -0 74.376 PRESSURE: 2680900 -11822.8 136.266 -319.832 136.266 -10828.4 133.895 -322.47 133.608 -13277.9 GPRESSURE: 2680900 672.805 -27.1474 -186.455 -0.983325 791.254 267.505 -172.814 249.118 -1304.68 PRESSAVG: 2680900 692.927 22.3551 -100.231 22.3551 644.295 5.72273 -95.26 7.19803 -1314.99 GPRESSAVG: 2680900 708.017 13.3476 -100.593 44.5372 642.184 17.451 -83.4911 -13.6674 -1315.13 ENERGY: 2680900 6323.6550 12287.7371 5009.4581 258.7105 -112906.1593 1136.1365 0.9547 0.0000 35099.4016 -52790.1059 307.5191 -87889.5075 -52598.8664 309.9606 -11976.3633 53.1274 457116.5132 7.4104 11.6895 SMD 2681000 -25.0708 -1.7274 -22.7768 0 -0 93.4375 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2681000 -12046.7 -232.776 -116.926 -232.776 -11250.9 81.584 -113.613 79.1184 -12987 GPRESSURE: 2681000 639.33 76.2214 -135.442 -38.5163 625.646 -43.3483 -4.00106 197.471 -1109.23 PRESSAVG: 2681000 687.851 10.8457 -39.0898 10.8457 566.433 82.1058 -39.7119 82.9528 -1291.54 GPRESSAVG: 2681000 679.801 24.4396 -40.1764 13.3854 568.218 84.6387 -46.3076 90.6252 -1285.57 TIMING: 2681000 CPU: 62374.2, 0.0231982/step Wall: 62374.2, 0.0231982/step, 21.3875 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2681000 6324.3712 12142.5563 5049.0142 232.9040 -112955.2269 1231.0179 0.9505 0.0000 35086.1417 -52888.2710 307.4030 -87974.4127 -52707.6288 308.5432 -12094.8595 51.9145 457349.1833 -12.4173 -12.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2681000 WRITING COORDINATES TO DCD FILE AT STEP 2681000 WRITING COORDINATES TO RESTART FILE AT STEP 2681000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2681000 FINISHED WRITING RESTART VELOCITIES SMD 2681100 -25.198 -1.94508 -22.5126 0 -0 75.0103 PRESSURE: 2681100 -11269 -112.157 -271.642 -112.157 -11489.9 282.116 -283.114 285.806 -13113.9 GPRESSURE: 2681100 1162.91 109.566 -246.322 22.2356 976.671 314.507 -265.316 292.171 -1232.2 PRESSAVG: 2681100 792.282 37.5306 74.1366 37.5306 555.092 28.7902 76.4543 29.3954 -1363.29 GPRESSAVG: 2681100 790.716 30.9502 85.638 30.3654 567.097 19.8544 77.5146 34.1633 -1364.64 ENERGY: 2681100 6307.0207 12305.9211 5033.3850 256.7033 -113355.8020 1319.1217 2.3234 0.0000 35240.6978 -52890.6292 308.7571 -88131.3269 -52704.9677 308.7388 -11957.5918 302.4597 455824.4866 -5.3045 -2.2775 SMD 2681200 -25.3085 -1.79492 -22.1414 0 -0 49.1508 PRESSURE: 2681200 -12170.2 57.6978 156.279 57.6978 -12067 -99.2724 158.505 -93.3622 -13852 GPRESSURE: 2681200 441.836 13.4173 176.127 81.3745 312.306 122.614 -74.9268 71.3258 -1824.02 PRESSAVG: 2681200 798.602 54.3786 -37.4777 54.3786 659.928 14.4555 -43.5486 17.8203 -1389.84 GPRESSAVG: 2681200 798.574 44.1058 -36.9876 49.6767 652.782 9.00302 -49.4812 18.7901 -1397.99 ENERGY: 2681200 6399.4467 12260.1125 5016.7490 260.5376 -112839.6904 871.8605 1.6710 0.0000 35200.3096 -52829.0035 308.4032 -88029.3131 -52646.1344 309.2156 -12696.3867 -356.6274 458506.0391 22.8973 17.7883 SMD 2681300 -25.3977 -1.90444 -22.3231 0 -0 61.702 PRESSURE: 2681300 -11544 -221.899 -203.876 -221.899 -11165.4 -18.3536 -196.486 -14.9557 -13323.7 GPRESSURE: 2681300 629.531 -228.989 -140.905 -33.5419 714.905 327.473 -265.962 182.484 -1231.38 PRESSAVG: 2681300 763.453 -62.3612 -63.4961 -62.3612 587.437 38.1065 -63.4543 42.077 -1320.37 GPRESSAVG: 2681300 762.321 -47.895 -77.1641 -69.5906 582.229 42.2794 -59.9124 36.7581 -1317.17 ENERGY: 2681300 6371.3470 12315.8851 4998.0967 229.6478 -112666.3375 919.1661 2.0956 0.0000 34977.1175 -52852.9817 306.4478 -87830.0992 -52668.3724 308.5665 -12011.0181 37.6847 458064.0101 10.1748 9.1267 SMD 2681400 -26.0018 -1.97696 -22.5694 0 -0 78.7483 PRESSURE: 2681400 -11344.6 273.359 -74.6911 273.359 -11379.8 -72.4024 -63.3293 -71.0514 -13181.6 GPRESSURE: 2681400 936.324 14.317 -27.9122 193.904 824.797 78.6405 197.864 37.606 -1259.71 PRESSAVG: 2681400 691.111 -19.7988 -52.5358 -19.7988 636.967 55.5715 -44.732 57.3772 -1327.79 GPRESSAVG: 2681400 687.311 -26.3041 -44.5755 -15.8899 640.819 57.5564 -51.6468 61.5118 -1321.94 ENERGY: 2681400 6395.2386 12213.4900 5006.9847 228.4193 -112944.2247 1150.7985 1.7228 0.0000 35154.2668 -52793.3040 307.9998 -87947.5708 -52605.8228 309.4023 -11968.6861 167.1374 456175.5733 0.0957 2.0646 SMD 2681500 -25.6881 -1.52676 -22.4497 0 -0 70.3639 PRESSURE: 2681500 -11825.6 -274.24 -111.389 -274.24 -11595.9 -181.017 -110.212 -172.267 -13151.5 GPRESSURE: 2681500 489.761 -138.832 -126.814 -71.8677 747.522 -28.4524 -15.8902 -77.2977 -1258.66 PRESSAVG: 2681500 681.513 21.279 -2.00294 21.279 543.568 48.5823 6.36229 56.9361 -1317.73 GPRESSAVG: 2681500 689.869 12.8654 2.66602 32.6357 547.66 45.604 15.3822 64.6557 -1316.15 ENERGY: 2681500 6367.9687 12286.2266 5036.7796 217.8215 -113116.9807 1011.8832 1.5825 0.0000 35389.4289 -52805.2896 310.0602 -88194.7185 -52614.7941 309.3496 -12190.9766 -7.1256 456055.3187 -30.8814 -26.2053 SMD 2681600 -25.4768 -1.41237 -22.433 0 -0 69.1329 PRESSURE: 2681600 -11390.8 19.3881 -177.921 19.3881 -11960.5 -253.577 -176.362 -238.559 -13465.9 GPRESSURE: 2681600 585.344 24.846 -119.393 11.0263 439.851 -11.7897 -52.4777 -160.829 -1204.68 PRESSAVG: 2681600 714.463 -44.0446 51.3018 -44.0446 593.184 30.9744 52.3402 43.7417 -1185.55 GPRESSAVG: 2681600 713.11 -31.8014 41.8259 -47.2955 585.594 34.08 58.0056 32.9698 -1187.32 ENERGY: 2681600 6336.4939 12372.1149 4996.2079 233.7588 -113065.1587 1182.4359 1.9764 0.0000 35061.0490 -52881.1219 307.1831 -87942.1709 -52695.5752 309.9411 -12272.3853 -59.8300 457498.5870 40.6986 37.1279 SMD 2681700 -25.0644 -1.47238 -22.4502 0 -0 70.2542 PRESSURE: 2681700 -11498.8 95.8784 -249.39 95.8784 -11882.9 -8.38041 -238.835 5.28028 -13359.9 GPRESSURE: 2681700 784.133 173.604 -252.853 24.4766 539.068 -3.8837 -234.883 31.2416 -1102.83 PRESSAVG: 2681700 764.787 -21.7326 -4.75378 -21.7326 463.753 -49.9324 -0.055449 -36.0726 -1265.47 GPRESSAVG: 2681700 754.675 -22.5656 -10.4313 -31.0705 470.984 -52.9217 -4.83907 -22.8103 -1263.05 ENERGY: 2681700 6459.4895 12284.2361 4981.7583 248.9607 -113102.2714 1228.9378 2.2602 0.0000 35061.2585 -52835.3701 307.1849 -87896.6287 -52662.9540 309.4199 -12247.1980 73.4562 457519.7246 -12.3113 -12.4641 SMD 2681800 -25.0734 -1.70142 -22.5871 0 -0 79.7027 PRESSURE: 2681800 -11787.1 -70.1476 -105.837 -70.1476 -11942.2 -295.167 -90.8678 -295.646 -13598.1 GPRESSURE: 2681800 607.848 -77.6806 -79.8506 -168.634 284.274 -138.514 3.77781 -312.143 -1405.16 PRESSAVG: 2681800 708.932 -108.659 2.6381 -108.659 547.023 32.6467 13.8779 38.6927 -1195.9 GPRESSAVG: 2681800 706.337 -109.997 7.1065 -107.466 543.057 29.0588 21.6097 29.0965 -1192.99 ENERGY: 2681800 6487.4279 12179.6274 4977.7697 250.2598 -112979.0729 1060.1149 1.7621 0.0000 35281.0215 -52741.0896 309.1104 -88022.1111 -52561.5800 310.3452 -12442.4560 -171.0109 457919.2876 20.0180 18.8006 SMD 2681900 -24.9995 -1.87324 -22.634 0 -0 82.8879 PRESSURE: 2681900 -11914.7 -175.25 -42.7349 -175.25 -11643.5 -186.944 -36.9688 -184.984 -13634.3 GPRESSURE: 2681900 272.803 60.5987 49.9287 -60.2323 297.12 -211.284 -201.846 -180.358 -1461.25 PRESSAVG: 2681900 764.285 -57.4163 6.11253 -57.4163 462.271 74.4746 15.2368 76.3848 -1218.5 GPRESSAVG: 2681900 775.624 -67.687 5.26215 -49.6924 455.252 88.9145 12.3935 63.7017 -1223.42 ENERGY: 2681900 6329.0656 12256.9930 5044.2354 246.7109 -113180.1025 1335.8881 1.2039 0.0000 35300.4895 -52665.5160 309.2809 -87966.0055 -52475.1619 309.0749 -12397.5145 -297.1089 457972.6010 2.6867 2.4867 SMD 2682000 -25.0295 -1.75501 -22.561 0 -0 77.744 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2682000 -11326.3 -226.385 -643.113 -226.385 -11014.4 -24.2018 -626.186 -23.9791 -13479.4 GPRESSURE: 2682000 657.944 -80.6337 -571.042 -166.43 647.853 -216.665 -446.378 -130.406 -1346.14 PRESSAVG: 2682000 616.645 -105.74 16.9153 -105.74 624.115 135.378 27.8252 133.092 -1353.7 GPRESSAVG: 2682000 602.05 -107.927 24.5111 -108.478 628.16 125.109 14.9577 135.219 -1350.33 TIMING: 2682000 CPU: 62397.3, 0.0231212/step Wall: 62397.3, 0.0231212/step, 21.3101 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2682000 6436.6589 12113.4034 5033.6145 240.3102 -112829.2766 1175.2364 2.0314 0.0000 35171.1610 -52656.8608 308.1478 -87828.0218 -52477.0247 309.9804 -11940.0205 -13.4473 457380.3379 -37.6460 -40.0392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2682000 WRITING COORDINATES TO DCD FILE AT STEP 2682000 WRITING COORDINATES TO RESTART FILE AT STEP 2682000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2682000 FINISHED WRITING RESTART VELOCITIES SMD 2682100 -24.8506 -1.60521 -22.6413 0 -0 83.2592 PRESSURE: 2682100 -11640.5 -51.5866 -380.783 -51.5866 -11542.6 -70.7792 -361.378 -65.4576 -13265.6 GPRESSURE: 2682100 737.201 -23.1462 -260.947 -118.708 338.616 66.4529 -297.389 43.4958 -1074.11 PRESSAVG: 2682100 786.206 -113.741 -47.8846 -113.741 595.419 69.0645 -29.844 74.4716 -1260.62 GPRESSAVG: 2682100 792.328 -105.841 -49.8306 -116.775 605.143 70.8389 -18.9982 86.807 -1267.35 ENERGY: 2682100 6336.3162 12343.6668 4980.1148 234.9237 -113284.1557 1355.2575 2.3489 0.0000 35290.1090 -52741.4188 309.1900 -88031.5278 -52561.6787 309.3465 -12149.5789 0.5694 457205.2699 40.3365 43.3731 SMD 2682200 -24.6783 -1.42898 -22.4601 0 -0 70.6004 PRESSURE: 2682200 -11215.2 -141.423 87.0636 -141.423 -11406.9 6.34925 91.6945 6.25697 -13087.2 GPRESSURE: 2682200 798.758 -199.228 231.471 -114.967 524.459 28.7843 14.8658 -114.841 -746.087 PRESSAVG: 2682200 705.972 74.6573 3.09959 74.6573 575.991 1.27294 16.4522 -0.108932 -1262.84 GPRESSAVG: 2682200 705.628 70.0714 7.64672 85.3897 571.744 1.09767 15.2262 3.97254 -1253.22 ENERGY: 2682200 6290.9735 12240.5015 5019.1007 243.3545 -113066.6163 1182.8854 0.9638 0.0000 35243.0473 -52845.7896 308.7777 -88088.8370 -52656.2211 309.4589 -11903.1000 192.3765 457134.5457 6.3747 8.0511 SMD 2682300 -24.9614 -1.86663 -22.4323 0 -0 68.5957 PRESSURE: 2682300 -11196.8 -161.843 -483.58 -161.843 -11651.7 395.77 -481.661 389.978 -13328.4 GPRESSURE: 2682300 828.328 -170.791 -81.2192 -218.93 721.267 191.917 -193.714 106.889 -978.307 PRESSAVG: 2682300 723.286 55.8865 -50.6646 55.8865 549.59 19.8714 -53.7021 17.0434 -1309.46 GPRESSAVG: 2682300 725.66 66.4383 -53.7439 56.1097 549.844 19.7175 -49.8022 12.7703 -1311.29 ENERGY: 2682300 6306.2878 12258.6770 5031.7897 237.2724 -113406.8856 1345.2309 1.5280 0.0000 35375.3950 -52850.7048 309.9372 -88226.0998 -52659.1827 309.3807 -12058.9742 190.4294 456959.4887 -12.1934 -11.9294 SMD 2682400 -25.1921 -2.35417 -22.4228 0 -0 67.8655 PRESSURE: 2682400 -11440.4 200.641 -409.884 200.641 -11979.5 -145.602 -406.253 -152.55 -13727.3 GPRESSURE: 2682400 514.64 125.347 -123.557 38.4143 418.983 -226.568 -82.9573 -74.1598 -1497.42 PRESSAVG: 2682400 731.286 -65.4098 -42.2019 -65.4098 546.178 127.41 -40.0861 122.858 -1271.43 GPRESSAVG: 2682400 741.018 -62.8313 -45.3047 -69.795 541.927 125.624 -45.3296 122.313 -1274.07 ENERGY: 2682400 6354.2860 12253.8894 5074.4735 254.4622 -113574.3222 1224.0545 1.5636 0.0000 35487.9495 -52923.6435 310.9233 -88411.5930 -52731.2451 308.9438 -12382.4100 -187.9313 455952.6745 2.0119 2.9569 SMD 2682500 -25.2102 -2.86656 -22.3295 0 -0 61.3176 PRESSURE: 2682500 -11235.7 66.1897 -170.054 66.1897 -11194.3 293.323 -163.761 289.507 -12559.2 GPRESSURE: 2682500 1038.85 274.86 -169.07 146.944 934.867 -1.18701 -147.788 210.962 -564.983 PRESSAVG: 2682500 751.016 -67.2192 -5.4535 -67.2192 574.498 13.7156 -3.22297 7.42586 -1351.99 GPRESSAVG: 2682500 744.075 -83.8701 -5.18562 -63.4433 582.314 19.623 -14.5959 -2.80808 -1359.16 ENERGY: 2682500 6459.6164 12310.1469 5025.5110 264.1361 -113165.8634 1182.0408 2.0226 0.0000 34966.6516 -52955.7380 306.3561 -87922.3896 -52782.3080 308.7338 -11663.0691 469.5791 455394.9233 -8.8242 -10.9225 SMD 2682600 -25.1975 -2.34742 -22.1038 0 -0 45.5673 PRESSURE: 2682600 -12356.9 -478.821 -73.3899 -478.821 -11733.8 -3.68613 -61.6385 -9.21368 -13750.9 GPRESSURE: 2682600 136.661 -119.951 123.291 -136.778 565.007 -57.3653 18.4503 -33.8645 -1424.34 PRESSAVG: 2682600 636.353 46.8465 -28.0759 46.8465 633.614 21.8046 -22.8387 14.2006 -1185.94 GPRESSAVG: 2682600 643.565 58.4233 -21.8403 35.3921 629.876 17.4033 -12.9196 17.8734 -1181.54 ENERGY: 2682600 6457.2311 12399.0614 5044.3624 251.8903 -113144.5362 966.8795 2.5307 0.0000 35027.1884 -52995.3923 306.8864 -88022.5807 -52807.3798 308.8070 -12613.8915 -240.8923 454637.5535 28.0084 30.6331 SMD 2682700 -24.6441 -2.01842 -22.3859 0 -0 65.0955 PRESSURE: 2682700 -12059.8 -266.038 -135.428 -266.038 -11656.5 -114.046 -120.521 -119.591 -13559.6 GPRESSURE: 2682700 712.633 -2.01564 -38.83 -236.402 470.378 -303.259 -90.2114 13.6919 -1338.45 PRESSAVG: 2682700 663.489 -44.5863 -14.4119 -44.5863 644.766 -53.8364 -0.675824 -57.7191 -1262.52 GPRESSAVG: 2682700 659.379 -40.952 -15.4537 -39.4739 643.978 -54.6018 -2.09923 -56.8407 -1260.52 ENERGY: 2682700 6407.1951 12193.6258 5013.4917 248.4953 -113359.3998 1044.1723 3.4536 0.0000 35347.5919 -53101.3741 309.6936 -88448.9659 -52916.7122 309.2218 -12425.3155 -51.8121 454649.8825 15.2462 14.2796 SMD 2682800 -24.9282 -1.64736 -22.1342 0 -0 47.537 PRESSURE: 2682800 -11515.5 -20.0967 -316.052 -20.0967 -11435 -180.052 -303.773 -183.464 -13232.3 GPRESSURE: 2682800 881.781 -66.0129 -241.614 -65.1641 554.067 -338.343 -377.689 -43.5448 -1165.72 PRESSAVG: 2682800 673.895 -99.693 -50.4788 -99.693 692.808 -75.2273 -37.7035 -76.2152 -1349.09 GPRESSAVG: 2682800 678.157 -104.365 -53.0312 -104.796 693.708 -67.4239 -36.6446 -57.0655 -1360.86 ENERGY: 2682800 6391.7222 12324.0520 5074.7244 247.5697 -113316.5061 1086.6266 4.1983 0.0000 35067.2116 -53120.4013 307.2371 -88187.6129 -52937.9571 309.5738 -12060.9278 90.0437 455482.1649 5.8701 3.6689 SMD 2682900 -24.8451 -1.93404 -22.299 0 -0 58.9174 PRESSURE: 2682900 -11653.6 -185.664 17.5404 -185.664 -11613 -187.338 16.9238 -189.566 -12952.1 GPRESSURE: 2682900 754.736 -115.551 8.77186 -104.739 636.035 -210.704 3.51643 -171.135 -1052.69 PRESSAVG: 2682900 692.825 19.4427 25.358 19.4427 603.585 -196.4 29.9435 -197.613 -1359.48 GPRESSAVG: 2682900 685.043 9.98408 17.4355 25.8621 601.816 -200.934 40.3132 -201.884 -1348.74 ENERGY: 2682900 6450.7652 12281.9988 4927.2591 247.2065 -113501.7759 1212.9631 2.1937 0.0000 35178.7924 -53200.5970 308.2147 -88379.3894 -53019.2163 308.9608 -12072.8839 112.6943 455473.9045 -21.0246 -20.6282 SMD 2683000 -25.1921 -2.1271 -22.4351 0 -0 68.3049 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2683000 -11849.5 -256.758 13.5439 -256.758 -12077.3 -264.525 10.1984 -282.707 -13262.1 GPRESSURE: 2683000 756.479 -111.77 -46.8021 40.6011 203.587 -138.851 -77.7452 -234.484 -1309.28 PRESSAVG: 2683000 774.379 -19.3106 53.6999 -19.3106 504.508 -166.136 48.7567 -181.094 -1227.07 GPRESSAVG: 2683000 772.773 -1.29433 54.9143 -14.91 508.381 -160.768 40.3636 -185.679 -1223.27 TIMING: 2683000 CPU: 62420.5, 0.0232322/step Wall: 62420.5, 0.0232322/step, 21.4059 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2683000 6288.4721 12332.4225 5008.8681 249.1076 -113317.1800 1036.3416 2.9270 0.0000 35327.9487 -53071.0925 309.5215 -88399.0412 -52883.4032 309.1996 -12396.2975 -116.4041 456400.9494 17.2730 19.2952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2683000 WRITING COORDINATES TO DCD FILE AT STEP 2683000 WRITING COORDINATES TO RESTART FILE AT STEP 2683000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2683000 FINISHED WRITING RESTART VELOCITIES SMD 2683100 -25.0909 -2.58902 -22.3305 0 -0 60.967 PRESSURE: 2683100 -11666.5 -363.226 -443.282 -363.226 -11406.4 -56.0373 -446.331 -71.3746 -13336.5 GPRESSURE: 2683100 715.844 -163.263 -33.1368 -363.027 590.975 17.057 -94.0434 -32.5014 -1225.96 PRESSAVG: 2683100 702.088 -58.832 49.9695 -58.832 611.308 -133.927 46.0907 -151.893 -1331.04 GPRESSAVG: 2683100 704.722 -69.9393 54.6943 -70.5429 613.879 -129.844 48.2735 -160.252 -1339.79 ENERGY: 2683100 6375.5207 12296.2801 5015.5469 246.0092 -113491.8201 1144.4289 3.2094 0.0000 35334.3686 -53076.4565 309.5778 -88410.8250 -52886.1630 310.2584 -12136.4635 26.9519 455922.4215 -5.8802 -7.0618 SMD 2683200 -25.1307 -1.971 -21.8921 0 -0 30.4399 PRESSURE: 2683200 -11080.6 329.63 -319.708 329.63 -11427.2 -239.545 -313.363 -249.253 -13671.2 GPRESSURE: 2683200 1083.44 361.495 -88.2375 331.745 493.835 -260.286 -11.5967 -247.971 -1477.52 PRESSAVG: 2683200 688.406 37.815 20.1125 37.815 617.036 -17.7185 21.499 -26.6127 -1352.83 GPRESSAVG: 2683200 679.667 50.6051 18.3146 40.0747 609.233 -28.2818 22.1034 -24.7581 -1343.42 ENERGY: 2683200 6286.1546 12241.5043 5047.9203 259.7681 -113505.8548 1258.9217 1.0597 0.0000 35288.2725 -53122.2536 309.1739 -88410.5260 -52936.0817 309.2930 -12059.6586 33.2526 455536.7722 -15.7961 -18.1729 SMD 2683300 -24.6538 -1.50754 -22.0667 0 -0 42.4989 PRESSURE: 2683300 -11521.5 -271.83 -398.432 -271.83 -11491.8 -463.268 -378.867 -474.456 -13646.5 GPRESSURE: 2683300 661.725 -172.103 -243.971 5.82416 305.709 -300.737 -153.484 -303.828 -1434.05 PRESSAVG: 2683300 763.146 78.207 -28.0245 78.207 684.702 -44.5232 -9.80775 -53.763 -1393.48 GPRESSAVG: 2683300 772.627 64.1282 -35.2887 77.2596 680.575 -36.852 -17.2943 -54.4144 -1398.88 ENERGY: 2683300 6316.2238 12287.1867 4988.1290 270.5856 -113545.2828 1178.8926 1.5551 0.0000 35342.5258 -53160.1842 309.6492 -88502.7100 -52967.8421 308.8572 -12219.8975 -155.5384 455192.0868 18.1234 18.1063 SMD 2683400 -24.5851 -1.09134 -22.0692 0 -0 42.6071 PRESSURE: 2683400 -11307.5 -102.626 63.7138 -102.626 -11454.1 -324.516 82.5411 -340.051 -13540.2 GPRESSURE: 2683400 658.561 1.78123 -60.5447 158.706 652.486 -192.874 106.369 -131.252 -1409.3 PRESSAVG: 2683400 777.931 55.1575 -105.271 55.1575 599.248 -92.1258 -83.4085 -105.336 -1292.07 GPRESSAVG: 2683400 774.047 58.8209 -102.063 52.2348 610.209 -96.9044 -76.8873 -92.4583 -1290.03 ENERGY: 2683400 6354.3245 12217.9116 5052.8629 261.2639 -113558.7847 1285.0334 2.5549 0.0000 35191.3516 -53193.4819 308.3247 -88384.8335 -53009.0193 308.7625 -12100.6001 -32.7498 454880.4332 28.3702 31.4101 SMD 2683500 -24.6139 -1.16364 -21.8151 0 -0 24.8804 PRESSURE: 2683500 -10893.2 40.4422 313.973 40.4422 -11326.1 -68.6071 327.419 -80.7751 -13017.7 GPRESSURE: 2683500 942.358 3.8629 166.906 9.93753 746.847 -63.3418 123.128 12.7062 -1148.02 PRESSAVG: 2683500 734.758 -4.04895 39.9905 -4.04895 564.006 -128.445 56.6023 -139.101 -1381.36 GPRESSAVG: 2683500 739.144 1.37464 40.7319 -8.61714 568.501 -123.773 50.4153 -146.041 -1381.65 ENERGY: 2683500 6377.4597 12196.7124 4994.5720 244.2796 -113441.2980 1213.4681 2.6038 0.0000 35210.4681 -53201.7342 308.4922 -88412.2023 -53018.4412 308.8600 -11745.6406 180.3936 454901.6253 -27.5329 -24.6687 SMD 2683600 -24.3048 -1.1066 -21.7181 0 -0 18.0682 PRESSURE: 2683600 -11003.1 -461.321 -69.2512 -461.321 -11525.8 -27.9944 -54.7058 -42.8725 -13052.5 GPRESSURE: 2683600 826.646 -395.853 -257.434 -354.736 750.341 73.7912 -74.2697 93.6425 -1193.38 PRESSAVG: 2683600 714.595 -68.5159 -39.8858 -68.5159 604.678 11.9611 -24.0724 -0.0365223 -1347.56 GPRESSAVG: 2683600 719.301 -82.7279 -26.7647 -59.6244 598.87 2.39142 -21.6813 -1.6441 -1347.17 ENERGY: 2683600 6393.3572 12226.7375 5038.7924 254.3823 -113315.7619 1109.7256 2.7077 0.0000 35063.8097 -53226.2494 307.2073 -88290.0591 -53038.7642 308.8445 -11860.4623 127.8677 455034.4169 -9.4301 -9.6657 SMD 2683700 -23.9834 -1.154 -22.1776 0 -0 49.9278 PRESSURE: 2683700 -11499.5 -33.9226 -318.417 -33.9226 -11721.3 -16.58 -301.497 -39.2539 -13797.3 GPRESSURE: 2683700 650.402 -249.224 -277.606 -163.006 556.24 70.3126 -56.8258 41.731 -1515.11 PRESSAVG: 2683700 694.611 -57.6761 -50.7769 -57.6761 659.391 45.9311 -34.6647 26.8042 -1335.69 GPRESSAVG: 2683700 693.436 -46.5939 -60.3881 -56.5683 658.299 49.3261 -18.8856 25.2811 -1336.79 ENERGY: 2683700 6340.2261 12279.2633 5031.1346 263.2732 -113410.3195 1108.7230 2.7379 0.0000 35166.3633 -53218.5981 308.1058 -88384.9614 -53031.8190 308.3905 -12339.3608 -102.8222 455143.8084 6.1052 4.9812 SMD 2683800 -24.0152 -1.7543 -22.0266 0 -0 39.3689 PRESSURE: 2683800 -11803.8 218.945 -122.232 218.945 -11740.3 -84.0802 -102.375 -98.6204 -13639.2 GPRESSURE: 2683800 525.132 112.005 91.2992 141.709 714.603 63.4042 134.215 136.367 -1343.11 PRESSAVG: 2683800 689.028 -8.70965 -94.7793 -8.70965 652.886 -59.0373 -77.9381 -79.6784 -1312.31 GPRESSAVG: 2683800 689.425 -12.197 -90.9334 1.01615 651.424 -66.6891 -81.7922 -75.5774 -1317.21 ENERGY: 2683800 6469.6967 12160.3454 4990.1703 243.4858 -113225.8131 1101.2474 2.7761 0.0000 35070.9529 -53187.1386 307.2699 -88258.0915 -53001.3124 308.6153 -12394.4015 -34.4573 456298.0361 9.8692 7.8797 SMD 2683900 -24.6487 -2.38477 -22.4883 0 -0 71.3729 PRESSURE: 2683900 -11317.9 277.034 90.5433 277.034 -11196.4 -397.169 121.572 -416.324 -12743.5 GPRESSURE: 2683900 1323.66 156.649 93.4602 7.70446 831.848 -187.442 112.795 -279.576 -818.463 PRESSAVG: 2683900 749.357 30.7879 -6.51634 30.7879 553.864 -107.344 16.1293 -123.471 -1295.6 GPRESSAVG: 2683900 757.673 34.5603 -13.6504 26.5786 553.248 -103.855 14.3435 -118.174 -1300.35 ENERGY: 2683900 6288.4284 12287.0934 4998.1570 255.4800 -113418.8811 1348.8954 2.3701 0.0000 35116.8099 -53121.6469 307.6716 -88238.4568 -52937.9182 308.4767 -11752.6159 445.6803 455221.8524 2.5406 3.5250 SMD 2684000 -25.4349 -2.66648 -22.2846 0 -0 57.15 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2684000 -12376.2 46.2671 334.864 46.2671 -11929.4 -244.019 359.948 -267.306 -13537.5 GPRESSURE: 2684000 245.639 -28.303 134.913 -159.773 176.205 -167.792 270.726 -176.472 -1591.33 PRESSAVG: 2684000 799.074 60.9571 28.2831 60.9571 540.034 -155.911 56.4132 -174.942 -1381.02 GPRESSAVG: 2684000 792.422 58.01 30.946 48.7432 535.234 -146.871 47.9716 -190.602 -1371.35 TIMING: 2684000 CPU: 62443.8, 0.0232499/step Wall: 62443.8, 0.0232499/step, 21.4158 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2684000 6382.1423 12177.2213 4942.6538 256.4588 -113214.7424 1117.6771 3.8277 0.0000 35151.3116 -53183.4498 307.9739 -88334.7614 -52990.2558 308.9450 -12614.3386 -389.8297 456108.3016 -13.9703 -14.5647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2684000 WRITING COORDINATES TO DCD FILE AT STEP 2684000 WRITING COORDINATES TO RESTART FILE AT STEP 2684000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2684000 FINISHED WRITING RESTART VELOCITIES SMD 2684100 -25.0805 -2.27808 -22.4082 0 -0 65.6714 PRESSURE: 2684100 -12161.7 225.835 158.537 225.835 -11581.6 -446.117 182.145 -458.97 -13016.9 GPRESSURE: 2684100 450.462 -7.97483 204.917 263.907 652.983 -31.4269 78.5905 -229.112 -1101.33 PRESSAVG: 2684100 570.808 27.4696 4.62708 27.4696 647.087 -75.7039 29.3104 -93.2034 -1136.89 GPRESSAVG: 2684100 567.301 31.7099 4.52532 29.5296 653.587 -81.7557 35.9536 -91.092 -1141.55 ENERGY: 2684100 6323.6153 12182.9319 5029.5697 235.5903 -113322.4804 1174.2678 2.2090 0.0000 35150.7638 -53223.5324 307.9691 -88374.2963 -53031.2766 308.1844 -12253.3631 0.7038 455310.0388 27.0013 26.4469 SMD 2684200 -25.1458 -1.89519 -22.3255 0 -0 59.8583 PRESSURE: 2684200 -11771 256.887 -181.17 256.887 -11740.6 -393.91 -148.068 -395.854 -12859.6 GPRESSURE: 2684200 330.62 170.863 -82.167 190.649 476.366 -133.559 90.7207 -223.052 -1164.86 PRESSAVG: 2684200 701.342 93.1431 -25.9016 93.1431 613.426 -139.081 2.0795 -146.126 -1314.99 GPRESSAVG: 2684200 695.901 76.9698 -19.7618 100.521 607.279 -129.378 -10.0936 -136.963 -1311.84 ENERGY: 2684200 6408.7443 12284.3388 4987.4041 238.1279 -113036.4384 955.7060 1.7657 0.0000 34976.2506 -53184.1009 306.4402 -88160.3515 -52997.6962 308.5106 -12123.7259 -119.2915 455484.1332 -0.0747 -2.8879 LDB: ============= START OF LOAD BALANCING ============== 62492.8 LDB: ============== END OF LOAD BALANCING =============== 62492.8 SMD 2684300 -25.1547 -2.21448 -22.7262 0 -0 87.6282 PRESSURE: 2684300 -11559.4 -69.4921 -152.011 -69.4921 -11488.5 86.1186 -130.459 80.0359 -12973.9 GPRESSURE: 2684300 752.289 144.51 85.5633 83.2686 596.21 160.449 176.342 223.619 -1104.68 PRESSAVG: 2684300 629.904 79.6793 8.89914 79.6793 571.079 -111.135 35.9437 -114.989 -1227.65 GPRESSAVG: 2684300 633.059 96.2334 4.24496 80.7465 573.346 -115.3 44.095 -114.877 -1226.18 ENERGY: 2684300 6424.0814 12412.1696 5014.6671 248.2271 -113407.1245 1191.2794 1.4828 0.0000 34971.3590 -53143.8581 306.3973 -88115.2171 -52963.6949 307.9752 -12007.2800 81.2739 454960.3745 -8.8879 -6.5920 LDB: ============= START OF LOAD BALANCING ============== 62495.1 LDB: TIME 62495.1 LOAD: AVG 1.5526 MAX 1.60555 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26905 LDB: TIME 62495.1 LOAD: AVG 1.5526 MAX 1.60555 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26905 LDB: ============== END OF LOAD BALANCING =============== 62495.1 SMD 2684400 -25.3285 -2.40979 -22.1414 0 -0 46.9241 PRESSURE: 2684400 -11110.4 -166.654 -268.105 -166.654 -11590.5 -575.333 -247.928 -574.889 -12795 GPRESSURE: 2684400 1184.09 -51.3846 -114.627 140.922 933.851 -399.92 9.72026 -283.467 -779.491 PRESSAVG: 2684400 662.6 28.7829 24.1757 28.7829 489.516 -157.01 47.8771 -160.3 -1181.7 GPRESSAVG: 2684400 670.752 26.8158 24.9367 31.3666 483.626 -160.18 47.9113 -167.174 -1185.04 ENERGY: 2684400 6294.8124 12198.3843 5007.9487 242.4383 -113842.6992 1448.7639 1.8862 0.0000 35321.6094 -53326.8559 309.4660 -88648.4653 -53136.6918 308.4526 -11831.9483 446.1506 455353.5141 -9.8612 -10.2190 SMD 2684500 -25.4871 -2.41124 -22.13 0 -0 46.0677 PRESSURE: 2684500 -11395.4 195.688 -118.319 195.688 -11492.6 -479.6 -78.7723 -486.698 -13472.4 GPRESSURE: 2684500 426.498 312.268 104.97 305.71 661.278 -206.845 73.1474 -207.56 -1214.14 PRESSAVG: 2684500 646.967 130.961 61.892 130.961 559.875 -121.795 92.5677 -123.983 -1210.08 GPRESSAVG: 2684500 633.048 125.378 56.2775 129.463 563.397 -123.051 92.9476 -113.883 -1197.89 ENERGY: 2684500 6341.5611 12206.4092 4988.1839 226.4525 -113565.4617 1224.4385 3.7725 0.0000 35293.2403 -53281.4036 309.2174 -88574.6439 -53097.3728 308.9134 -12120.1211 -42.1205 455337.7520 -1.0790 -0.4826 SMD 2684600 -25.1311 -2.11585 -21.8713 0 -0 28.0213 PRESSURE: 2684600 -11781.1 156.045 94.6381 156.045 -11434.5 -359.17 130.484 -361.352 -13952.1 GPRESSURE: 2684600 169.584 180.071 83.3232 146.469 434.743 -242.842 35.8267 -199.743 -1487.03 PRESSAVG: 2684600 773.364 93.832 45.2526 93.832 628.436 -195.273 81.972 -199.544 -1285.56 GPRESSAVG: 2684600 777.415 91.7437 47.3338 81.7336 633.372 -195.753 74.5837 -214.854 -1291.78 ENERGY: 2684600 6460.0248 12205.2420 4942.5593 254.0698 -113256.2635 1100.5642 3.1506 0.0000 34916.9827 -53373.6701 305.9209 -88290.6528 -53191.3676 307.9328 -12389.2472 -294.2330 456104.0070 38.7474 39.6698 SMD 2684700 -25.164 -1.94657 -22.22 0 -0 52.1767 PRESSURE: 2684700 -10771.5 -61.8029 19.8934 -61.8029 -11421.6 -414.352 58.3157 -428.082 -13305.4 GPRESSURE: 2684700 1130.7 -26.9084 137.399 -206.415 700.151 -77.7282 214.99 -134.008 -1020.19 PRESSAVG: 2684700 692.55 55.1933 -52.6795 55.1933 564.04 -144.111 -18.6452 -152.5 -1244.84 GPRESSAVG: 2684700 694.085 58.9259 -49.9306 64.3481 567.611 -138.323 -12.3673 -132.796 -1246.52 ENERGY: 2684700 6444.8040 12175.2784 5017.5273 238.4547 -113586.3977 1323.8497 4.6633 0.0000 34980.5490 -53401.2712 306.4778 -88381.8202 -53220.5560 307.2101 -11832.8307 270.2194 455643.1786 3.9155 5.0573 SMD 2684800 -25.3716 -1.92916 -22.1422 0 -0 46.7053 PRESSURE: 2684800 -11083.5 310.454 -113.149 310.454 -11520 -223.474 -72.9693 -233.754 -13878.6 GPRESSURE: 2684800 908.132 152.951 96.8395 167.349 665.054 -7.13869 -113.996 -55.8094 -1384.09 PRESSAVG: 2684800 706.606 17.4516 -77.379 17.4516 466.567 -127.518 -35.537 -140.938 -1293.31 GPRESSAVG: 2684800 714.382 19.4984 -79.6024 18.3195 462.972 -120.503 -35.0091 -148.911 -1288.2 ENERGY: 2684800 6300.7076 12215.6184 5017.3098 239.8582 -113477.6141 1192.6321 3.6564 0.0000 35167.3482 -53340.4833 308.1144 -88507.8316 -53153.2913 308.1333 -12160.7052 63.0305 455049.6059 -40.0454 -36.9501 SMD 2684900 -25.4446 -2.27676 -22.3598 0 -0 61.7517 PRESSURE: 2684900 -11785.2 39.4983 -147.494 39.4983 -12141.4 67.38 -120.723 61.9481 -13544.4 GPRESSURE: 2684900 658.856 1.97287 60.1928 118.268 306.68 131.291 98.3711 69.6993 -1203.63 PRESSAVG: 2684900 714.085 8.81199 59.7631 8.81199 541.734 -129.999 92.6297 -139.371 -1298.22 GPRESSAVG: 2684900 716.298 14.1518 63.6261 0.563316 542.227 -140.84 94.0552 -141.821 -1298.73 ENERGY: 2684900 6397.5457 12218.0159 5005.2632 262.6997 -113348.0065 1176.3176 3.5453 0.0000 35030.3196 -53254.2994 306.9139 -88284.6190 -53061.5702 308.4461 -12490.3126 -79.3648 455747.7897 -14.1342 -13.4015 SMD 2685000 -24.9726 -2.53274 -22.2815 0 -0 56.2435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2685000 WRITING COORDINATES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2685000 -12092.5 38.4073 138.185 38.4073 -12258.4 82.8134 159.968 92.5095 -13922.9 GPRESSURE: 2685000 270.501 34.3523 -59.9532 -28.5933 -146.754 128.517 109.986 102.128 -1811.15 PRESSAVG: 2685000 774.228 3.54209 4.23298 3.54209 446.859 -83.9665 23.8623 -80.3556 -1203.48 GPRESSAVG: 2685000 760.188 1.47363 -0.335013 13.7571 453.802 -86.3067 30.3203 -80.4349 -1215.05 TIMING: 2685000 CPU: 62466.9, 0.0231362/step Wall: 62466.9, 0.0231362/step, 21.3045 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2685000 6487.0715 12272.7105 5061.9392 251.5146 -113212.7673 916.7180 4.3936 0.0000 34973.4732 -53244.9467 306.4158 -88218.4199 -53067.1465 308.1416 -12757.9142 -562.4685 456370.5044 5.8690 -0.3550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2685000 SMD 2685100 -24.9482 -2.57613 -22.3157 0 -0 58.5483 PRESSURE: 2685100 -11309.1 151.779 -359.089 151.779 -11842 -189.378 -343.145 -181.567 -13111.5 GPRESSURE: 2685100 1167.47 -56.2859 -331.543 0.531673 654.904 -69.0973 -261.693 -173.483 -824.094 PRESSAVG: 2685100 665.357 -35.1638 20.162 -35.1638 522.681 -145.158 38.3013 -137.263 -1235.46 GPRESSAVG: 2685100 665.522 -39.8122 16.9359 -30.6127 518.393 -137.396 37.3801 -142.065 -1224.45 ENERGY: 2685100 6429.7349 12190.8741 5020.5086 242.1755 -113992.9058 1535.5802 1.9102 0.0000 35319.9020 -53252.2203 309.4510 -88572.1223 -53074.2394 308.9569 -12087.5333 332.7591 454602.9827 -15.8078 -13.5103 SMD 2685200 -24.9871 -2.79218 -22.1127 0 -0 44.3759 PRESSURE: 2685200 -11720.3 212.023 39.2374 212.023 -11810.9 -128.571 51.8089 -125.64 -13594.7 GPRESSURE: 2685200 645.045 107.929 77.61 171.571 325.015 -109.152 133.688 26.5884 -1634.3 PRESSAVG: 2685200 684.217 -3.16738 -92.7902 -3.16738 540.41 -82.5099 -79.7078 -77.5549 -1230.12 GPRESSAVG: 2685200 689.887 -4.29906 -88.2479 -12.3024 541.755 -87.9145 -82.5323 -64.1193 -1236.22 ENERGY: 2685200 6399.3597 12230.6116 5016.0420 265.0429 -113577.6662 1274.0992 0.8646 0.0000 35143.5078 -53248.1385 307.9056 -88391.6463 -53066.4670 308.7703 -12375.3098 -221.4125 455649.7803 -1.8294 -1.5251 SMD 2685300 -24.8103 -3.04939 -21.892 0 -0 28.9755 PRESSURE: 2685300 -11666.4 116.088 223.338 116.088 -12069.7 -445.087 231.066 -435.539 -13235.8 GPRESSURE: 2685300 751.577 47.7166 201.835 96.2249 199.517 -283.419 360.274 -343.188 -1304.38 PRESSAVG: 2685300 784.933 27.9877 22.5731 27.9877 520.223 -5.94743 33.668 0.384591 -1300.71 GPRESSAVG: 2685300 788.08 33.3975 14.2666 20.6423 517.04 -8.73374 34.7907 -4.0605 -1298.75 ENERGY: 2685300 6415.3981 12189.5466 5014.9951 231.4152 -113679.7759 1157.3101 1.5845 0.0000 35315.4244 -53354.1020 309.4118 -88669.5264 -53174.0933 309.2655 -12323.9692 -117.7622 456002.1163 1.4827 2.1247 SMD 2685400 -25.4143 -3.17392 -21.8773 0 -0 27.8851 PRESSURE: 2685400 -11858.8 -297.233 -82.0945 -297.233 -11360.5 -114.008 -68.4053 -110.735 -13418.3 GPRESSURE: 2685400 621.278 -303.29 -41.1091 -13.083 691.344 -218.372 -144.196 -83.0649 -1515.5 PRESSAVG: 2685400 716.108 -99.6332 25.8244 -99.6332 582.941 -21.3472 36.991 -15.8559 -1303.06 GPRESSAVG: 2685400 714.31 -104.421 38.2619 -85.807 579.008 -10.9746 35.8063 -21.6052 -1307.89 ENERGY: 2685400 6364.7567 12338.0239 4942.2195 248.1128 -113608.1162 1150.7510 1.4608 0.0000 35291.9456 -53270.8461 309.2061 -88562.7917 -53089.5345 309.4349 -12212.5426 -67.6253 456044.5576 -1.3368 -4.8559 SMD 2685500 -25.4152 -3.61032 -21.6666 0 -0 13.1761 PRESSURE: 2685500 -11338.7 -41.1129 96.4417 -41.1129 -11073.1 243.673 109.597 238.549 -13337.8 GPRESSURE: 2685500 1013.37 1.68119 62.0665 -5.36111 985.214 134.977 70.0419 121.051 -1453.32 PRESSAVG: 2685500 667.046 -39.4898 71.2481 -39.4898 692.208 1.66014 90.3216 2.91852 -1330.05 GPRESSAVG: 2685500 667.797 -33.9673 51.8901 -48.1811 702.266 -6.028 92.9946 -3.54245 -1329 ENERGY: 2685500 6316.3185 12303.6578 5039.0396 233.1992 -113922.8056 1499.7512 1.8961 0.0000 35221.7477 -53307.1955 308.5910 -88528.9432 -53120.5596 309.1499 -11916.5667 181.7550 454776.1712 9.7356 13.6884 SMD 2685600 -25.3323 -3.63827 -21.4701 0 0 -0.547013 PRESSURE: 2685600 -11296.3 -407.842 -142.037 -407.842 -11029.1 -132.522 -128.502 -140.509 -13123.4 GPRESSURE: 2685600 1093.71 -187.265 -124.148 -224.094 1101.54 -26.6969 16.9696 13.0212 -1037.03 PRESSAVG: 2685600 690.077 -96.9466 19.7931 -96.9466 575.705 -72.7399 31.0878 -76.3833 -1318.5 GPRESSAVG: 2685600 693.036 -103.566 36.1151 -91.6243 569.027 -68.7707 24.1559 -72.5209 -1309.13 ENERGY: 2685600 6312.2833 12281.3960 5041.6025 259.4347 -113451.1047 1160.7127 2.4922 0.0000 35038.2429 -53354.9403 306.9833 -88393.1832 -53167.1825 308.6218 -11816.2569 386.0762 455388.7750 -17.5735 -15.6887 SMD 2685700 -25.6871 -3.28963 -21.1515 0 0 -22.7514 PRESSURE: 2685700 -12327.2 -123.677 249.07 -123.677 -12400.5 -89.3537 258.322 -89.8251 -14189.2 GPRESSURE: 2685700 365.605 -108.865 55.9401 -12.4544 28.44 108.702 115.682 34.7501 -1871.67 PRESSAVG: 2685700 669.381 49.9562 175.331 49.9562 573.675 -43.6158 189.083 -50.7582 -1206.17 GPRESSAVG: 2685700 671.556 50.4183 175.532 42.2665 580.656 -38.5844 186.945 -55.3497 -1213.66 ENERGY: 2685700 6421.8077 12266.7215 5032.7195 249.4008 -113481.0610 1040.0195 1.5697 0.0000 35124.8080 -53344.0143 307.7417 -88468.8224 -53163.6039 308.0640 -12972.2837 -492.5400 454895.0262 12.2941 12.8510 SMD 2685800 -26.1258 -3.27038 -21.4381 0 0 -2.91393 PRESSURE: 2685800 -11938 84.514 103.379 84.514 -11508.9 179.147 109.668 166.024 -13647.6 GPRESSURE: 2685800 490.851 145.825 -43.5031 17.1423 808.244 2.6559 10.7283 -1.94534 -1377.39 PRESSAVG: 2685800 663.381 -9.742 68.7243 -9.742 649.351 69.6384 73.7302 65.9462 -1260.73 GPRESSAVG: 2685800 655.941 -0.646177 71.0028 -10.427 645.189 60.9275 70.5682 66.2257 -1263.04 ENERGY: 2685800 6274.2546 12356.4162 4995.2890 249.2344 -113243.0860 1022.8626 1.1793 0.0000 34900.9035 -53442.9466 305.7800 -88343.8500 -53265.0292 308.6628 -12364.8557 -26.0991 454588.9071 17.3339 12.6956 SMD 2685900 -26.3661 -2.63441 -21.2472 0 0 -16.2422 PRESSURE: 2685900 -12133.1 334.433 362.404 334.433 -11615.1 272.054 382.258 256.354 -12667.1 GPRESSURE: 2685900 587.005 213.162 228.725 403.149 672.903 194.112 327.018 3.69458 -631.208 PRESSAVG: 2685900 549.967 34.5343 113.437 34.5343 617.609 35.044 125.992 21.3217 -1146.92 GPRESSAVG: 2685900 548.974 19.8864 112.256 40.008 612.594 36.4048 132.033 16.1653 -1143.1 ENERGY: 2685900 6383.6872 12131.8464 5027.1796 269.1479 -113546.9902 1178.4718 1.7073 0.0000 35088.6395 -53466.3106 307.4248 -88554.9500 -53281.9328 307.8499 -12138.4267 209.5665 453888.5315 6.8856 6.1576 SMD 2686000 -26.6162 -2.20882 -21.3835 0 0 -6.84667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2686000 -11956.8 123.74 227.653 123.74 -11901.5 584.673 244.551 568.402 -13757.1 GPRESSURE: 2686000 377.605 142.497 58.7817 35.459 434.291 371.425 152.463 352.47 -1436.33 PRESSAVG: 2686000 574.245 -73.3859 121.067 -73.3859 628.967 1.64184 141.994 -15.6193 -1262.15 GPRESSAVG: 2686000 582.755 -64.256 119.394 -80.2639 625.031 0.0352438 135.323 -5.36854 -1262.37 TIMING: 2686000 CPU: 62490.1, 0.0232058/step Wall: 62490.1, 0.0232058/step, 21.3622 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2686000 6302.5984 12198.7983 5007.7339 245.3766 -113634.6884 1227.0556 1.3464 0.0000 35105.7874 -53545.9918 307.5751 -88651.7792 -53355.2702 308.2832 -12538.5032 -208.1454 454215.5394 -19.6465 -18.1938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2686000 WRITING COORDINATES TO DCD FILE AT STEP 2686000 WRITING COORDINATES TO RESTART FILE AT STEP 2686000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2686000 FINISHED WRITING RESTART VELOCITIES SMD 2686100 -26.6552 -2.43789 -21.7102 0 -0 15.7884 PRESSURE: 2686100 -11500.7 -255.486 250.47 -255.486 -10873.6 -211.122 268.972 -219.089 -12366.6 GPRESSURE: 2686100 972.774 -298.81 147.527 -296.979 1031.25 -136.115 82.0626 -109.719 -375.641 PRESSAVG: 2686100 546.699 -39.0659 122.396 -39.0659 601.875 39.1937 140.15 24.3508 -1057.32 GPRESSAVG: 2686100 542.51 -33.1858 128.766 -35.6884 600.562 45.0101 138.698 30.4136 -1058.72 ENERGY: 2686100 6237.4196 12144.5387 5013.2831 234.1813 -113813.1664 1444.2767 1.3208 0.0000 35258.7695 -53479.3767 308.9154 -88738.1461 -53299.3756 307.9154 -11580.2963 542.7933 454551.8665 30.4183 28.1157 SMD 2686200 -26.5091 -2.75973 -21.2823 0 0 -14.0119 PRESSURE: 2686200 -11830.7 142.29 233.657 142.29 -11788.7 -51.4421 253.857 -63.5924 -14296.9 GPRESSURE: 2686200 365.486 38.5802 287.206 -43.5885 188.39 -3.27081 60.9353 -2.63621 -2075.88 PRESSAVG: 2686200 635.795 -17.8142 73.5859 -17.8142 623.517 -29.2738 92.4958 -39.5092 -1360 GPRESSAVG: 2686200 639.405 -19.499 58.1035 -20.5166 628.537 -33.2711 102.436 -39.6266 -1364.26 ENERGY: 2686200 6399.6292 12077.6078 5079.8409 243.1225 -113363.0990 1149.7306 1.3722 0.0000 34937.4738 -53474.3221 306.1004 -88411.7959 -53293.3568 307.6651 -12638.7718 -507.3339 455873.3102 -33.5615 -32.1047 SMD 2686300 -26.5482 -2.37224 -20.7451 0 0 -51.4056 PRESSURE: 2686300 -11524.4 -70.3904 521.35 -70.3904 -11095.1 -200.265 539.44 -213.005 -13270.6 GPRESSURE: 2686300 836.22 -263.975 376.506 -17.2428 1014.48 22.9908 221.851 -79.3127 -890.129 PRESSAVG: 2686300 725.764 -25.0127 185.96 -25.0127 652.549 -88.9188 202.772 -104.213 -1361.87 GPRESSAVG: 2686300 727.6 -37.0773 192.395 -15.3464 660.493 -92.8717 199.06 -105.23 -1353.5 ENERGY: 2686300 6276.0747 12254.2907 5007.8110 237.8448 -113650.0975 1507.2881 1.2630 0.0000 34911.4359 -53454.0893 305.8723 -88365.5252 -53269.7303 307.5568 -11963.3543 320.1917 455306.8507 5.4797 11.5327 SMD 2686400 -26.3644 -2.40894 -21.3121 0 0 -12.0853 PRESSURE: 2686400 -11666.3 504.245 516.717 504.245 -11909.7 -94.0148 538.438 -103.998 -13648.8 GPRESSURE: 2686400 553.738 246.598 148.516 54.6241 406.715 -214.463 375.846 15.0364 -1673.38 PRESSAVG: 2686400 675.339 33.038 135.054 33.038 632.593 -51.9625 158.741 -63.6212 -1257.04 GPRESSAVG: 2686400 673.085 33.1182 138.286 30.631 631.142 -48.2017 154.509 -71.1021 -1263.34 ENERGY: 2686400 6438.6689 12135.2776 5024.3734 246.7744 -113384.3652 1147.3727 1.2214 0.0000 35001.4358 -53389.2411 306.6608 -88390.6768 -53210.2605 307.7489 -12408.2956 -237.6411 456165.8470 16.9654 13.6297 SMD 2686500 -26.0077 -2.48161 -21.3351 0 0 -10.5529 PRESSURE: 2686500 -11610.7 306.675 125.959 306.675 -11774.9 -71.4939 142.762 -83.2747 -13580.8 GPRESSURE: 2686500 659.457 -12.0121 -50.9215 70.9837 745.251 44.6889 64.3217 -108.456 -1451.87 PRESSAVG: 2686500 639.183 97.8209 74.3485 97.8209 480.352 -27.9229 94.8883 -37.9788 -1242.07 GPRESSAVG: 2686500 632.675 94.8426 64.0571 94.1332 479.784 -15.184 107.036 -33.427 -1238.08 ENERGY: 2686500 6259.1900 12161.5130 5062.6980 242.0145 -113588.4197 1309.1179 1.2389 0.0000 35107.7991 -53444.8484 307.5927 -88552.6476 -53255.4573 308.2177 -12322.1172 -15.7216 455094.6900 -40.8435 -41.8750 SMD 2686600 -25.7596 -3.11217 -21.7745 0 -0 19.908 PRESSURE: 2686600 -10784 286.908 58.6637 286.908 -11262.9 34.0683 88.0019 20.1867 -13047.3 GPRESSURE: 2686600 1413.6 122.794 41.7983 168.967 972.973 20.4221 -57.8855 87.2996 -777.072 PRESSAVG: 2686600 736.054 74.4356 151.695 74.4356 622.712 29.9586 174.601 17.0296 -1261.71 GPRESSAVG: 2686600 732.958 78.7555 161.624 85.1033 622.663 8.06941 168.255 27.487 -1257.49 ENERGY: 2686600 6358.0611 12169.5764 5085.5452 229.4773 -113871.0425 1394.0055 2.7119 0.0000 35275.7480 -53355.9169 309.0642 -88631.6650 -53177.6826 308.7307 -11698.0827 536.5001 454548.5005 32.3522 32.7094 SMD 2686700 -26.0887 -3.11247 -22.1492 0 -0 45.8681 PRESSURE: 2686700 -11869.2 7.29908 -185.51 7.29908 -12225.8 89.3015 -146.243 71.5849 -13735.8 GPRESSURE: 2686700 305.453 29.7384 -25.5711 -21.8986 -174.968 262.8 -107.484 22.8757 -1603.96 PRESSAVG: 2686700 655.372 -11.15 85.3054 -11.15 568.944 -14.7015 119.008 -34.4008 -1174.97 GPRESSAVG: 2686700 655.368 -12.366 85.3917 -19.6935 556.927 -8.48284 121.225 -47.2506 -1175.46 ENERGY: 2686700 6451.1943 12322.1412 5023.2575 236.8400 -113325.1268 964.3066 3.8718 0.0000 34981.8210 -53341.6944 306.4890 -88323.5155 -53162.5775 308.6989 -12610.2333 -491.1585 455521.8828 16.4482 12.2775 SMD 2686800 -26.0644 -3.15192 -21.8731 0 -0 26.6162 PRESSURE: 2686800 -11233 -58.0555 -90.752 -58.0555 -11110.4 33.8277 -64.4694 29.9593 -13508.1 GPRESSURE: 2686800 986.161 76.5827 63.8848 210.938 889.013 -25.5316 119.727 -68.3781 -1196.46 PRESSAVG: 2686800 730.417 -58.9537 68.4345 -58.9537 620.589 13.793 98.9474 1.38989 -1373.88 GPRESSAVG: 2686800 730.315 -49.6887 76.4076 -51.6687 631.191 13.7667 97.4273 1.53025 -1367.72 ENERGY: 2686800 6386.6992 12218.1420 5036.4601 261.0181 -113587.7165 1275.9982 2.5176 0.0000 35149.1489 -53257.7325 307.9550 -88406.8813 -53077.4229 308.7833 -11950.5066 226.2371 453912.1647 -7.6246 -2.0716 SMD 2686900 -25.899 -2.83216 -21.5316 0 -0 2.81817 PRESSURE: 2686900 -11371.3 -260.508 165.867 -260.508 -11920.6 -61.0807 179.461 -65.5087 -13611.3 GPRESSURE: 2686900 726.021 -349.58 299.11 -380.09 197.916 -159.863 320.137 -131.163 -1571.63 PRESSAVG: 2686900 671.047 -115.312 172.93 -115.312 542.13 -15.2493 191.829 -19.1562 -1282.6 GPRESSAVG: 2686900 676.142 -119.335 158.548 -124.668 547.636 -16.6981 195.471 -24.6572 -1284.35 ENERGY: 2686900 6369.9814 12386.1962 5064.2378 227.3183 -113463.0385 1059.4337 2.1074 0.0000 35097.3642 -53256.3996 307.5013 -88353.7638 -53074.7120 308.9988 -12301.0485 -215.8968 454977.1533 -23.1427 -20.1905 SMD 2687000 -25.7103 -2.2861 -21.5296 0 -0 2.61148 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2687000 -11732.1 119.533 12.8728 119.533 -12260.5 13.5922 15.9015 5.50132 -13416.7 GPRESSURE: 2687000 614.581 108.953 -61.3766 286.189 238.464 10.177 -112.375 53.8662 -1139.36 PRESSAVG: 2687000 848.382 -109.403 171.619 -109.403 439.892 4.29083 180.259 -1.77586 -1293.23 GPRESSAVG: 2687000 845.215 -96.454 167.706 -112.564 444.358 -0.280919 175.672 5.85437 -1301.15 TIMING: 2687000 CPU: 62513.4, 0.0233235/step Wall: 62513.4, 0.0233235/step, 21.4641 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2687000 6402.4420 12126.9394 5025.7416 253.6874 -113389.3203 1140.1882 1.7583 0.0000 35201.6427 -53236.9206 308.4149 -88438.5634 -53051.5895 308.7586 -12469.7623 -95.4367 456178.3484 -1.6531 -3.8579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2687000 WRITING COORDINATES TO DCD FILE AT STEP 2687000 WRITING COORDINATES TO RESTART FILE AT STEP 2687000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2687000 FINISHED WRITING RESTART VELOCITIES SMD 2687100 -25.6994 -1.83625 -21.9395 0 -0 31.0217 PRESSURE: 2687100 -11327.3 -28.5693 -16.4816 -28.5693 -11632 -64.6295 -26.3339 -76.9409 -12994.6 GPRESSURE: 2687100 816.74 20.7653 72.4267 28.1103 796.591 94.9172 -50.5534 23.1967 -833.113 PRESSAVG: 2687100 731.809 -65.8308 128.08 -65.8308 426.956 9.14839 121.107 2.19066 -1146.87 GPRESSAVG: 2687100 732.909 -71.3689 139.089 -58.2938 418.354 17.0556 117.836 -5.41594 -1144.76 ENERGY: 2687100 6340.5972 12239.1593 5001.9659 266.0319 -113411.6431 1119.5626 2.3957 0.0000 35213.1240 -53228.8065 308.5155 -88441.9305 -53046.1132 308.6949 -11984.6293 260.0728 456020.0054 3.9637 2.1686 SMD 2687200 -25.1638 -1.49737 -22.2461 0 -0 52.2541 PRESSURE: 2687200 -12273.3 26.1569 259.041 26.1569 -12227.1 377.046 276.058 357.953 -13496.9 GPRESSURE: 2687200 253.354 66.8263 204.092 82.4377 195.986 33.9599 72.2016 337.646 -1508.11 PRESSAVG: 2687200 734.457 61.9911 -4.07854 61.9911 427.795 48.9234 -1.3513 35.5159 -1134.27 GPRESSAVG: 2687200 744.981 43.6621 0.664867 61.6264 424.519 52.0705 1.18339 38.0517 -1145.73 ENERGY: 2687200 6356.7656 12236.7416 4998.6804 270.6071 -113705.4151 1104.8577 2.3394 0.0000 35397.5935 -53337.8298 310.1317 -88735.4233 -53145.7300 308.7741 -12665.7779 -352.9249 455733.6261 9.3279 7.9230 SMD 2687300 -24.9968 -2.1967 -22.4267 0 -0 64.7334 PRESSURE: 2687300 -11931.2 -288.231 -25.992 -288.231 -11361 303.07 -9.33451 282.844 -13534.7 GPRESSURE: 2687300 823.445 -147.602 -46.7021 -81.3526 958.376 -16.8708 -162.098 172.66 -1223.72 PRESSAVG: 2687300 767.332 -31.8221 117.73 -31.8221 426.267 67.6572 138.917 46.2043 -1250.07 GPRESSAVG: 2687300 750.899 -21.5329 113.446 -35.845 432.908 61.8033 134.474 38.1838 -1240.93 ENERGY: 2687300 6331.8967 12187.1432 5064.7131 233.7041 -113466.2758 1306.6887 2.2286 0.0000 34969.0268 -53370.8746 306.3769 -88339.9014 -53181.0730 308.1536 -12275.6143 186.0350 456029.9487 -18.8237 -19.0391 SMD 2687400 -25.3491 -2.57565 -22.7986 0 -0 90.5051 PRESSURE: 2687400 -11825.3 -38.0784 110.633 -38.0784 -11092.9 232.524 117.92 230.542 -12799.2 GPRESSURE: 2687400 966.751 147.736 39.9683 -60.2139 894.063 53.7563 147.153 330.931 -716.886 PRESSAVG: 2687400 673.483 -33.2781 54.7681 -33.2781 564.628 47.4531 68.471 34.3836 -1222.11 GPRESSAVG: 2687400 679.27 -30.2711 57.2045 -32.747 560.098 51.9726 71.2323 31.3123 -1222.7 ENERGY: 2687400 6363.5598 12177.8088 4977.4164 252.5342 -113753.8583 1440.8977 0.5174 0.0000 35272.4197 -53268.7043 309.0350 -88541.1240 -53083.8730 307.8148 -11905.7837 381.3094 455540.8219 5.3343 5.5569 SMD 2687500 -25.5174 -2.08032 -22.568 0 -0 74.4089 PRESSURE: 2687500 -11962.5 205.075 -83.4992 205.075 -12501.6 -112.389 -84.539 -118.931 -14075.3 GPRESSURE: 2687500 207.296 79.9105 101.142 -176.265 -247.913 -65.9786 -48.4268 -31.821 -2061.98 PRESSAVG: 2687500 740.408 -26.4832 -82.7754 -26.4832 432.543 16.9349 -81.5596 13.8166 -1165.74 GPRESSAVG: 2687500 741.442 -34.0016 -78.6069 -21.2483 428.849 20.3255 -82.8762 31.7993 -1171.73 ENERGY: 2687500 6419.0123 12225.6085 5083.4818 225.6361 -113275.4569 1011.0189 0.6083 0.0000 35050.3338 -53259.7573 307.0892 -88310.0910 -53078.1806 308.5194 -12846.4654 -700.8648 456323.4543 2.4039 -0.4781 SMD 2687600 -25.2575 -1.87943 -22.1648 0 -0 46.3278 PRESSURE: 2687600 -10268.4 247.614 -141.474 247.614 -11607.1 -98.5976 -133.867 -95.992 -12688 GPRESSURE: 2687600 1591.57 83.2355 -58.0887 7.61977 762.602 -56.0952 -53.4829 -73.5417 -783.519 PRESSAVG: 2687600 839.06 11.0965 -84.0504 11.0965 443.98 -50.6338 -80.747 -49.6238 -1234.28 GPRESSAVG: 2687600 833.856 13.6711 -83.3602 5.81985 448.096 -47.9995 -72.5308 -59.5714 -1226.56 ENERGY: 2687600 6276.4602 12333.9689 4943.6903 241.2303 -113730.1022 1465.2013 0.9197 0.0000 35205.6178 -53263.0136 308.4497 -88468.6314 -53071.8269 308.4657 -11521.1623 523.5502 455235.8779 16.2524 18.4630 SMD 2687700 -25.102 -2.0818 -21.9437 0 -0 30.899 PRESSURE: 2687700 -12175.4 140.406 -233.567 140.406 -12044.7 133.269 -220.837 137.195 -12824.1 GPRESSURE: 2687700 286.657 273.374 -28.715 72.7601 285.848 223.36 27.2099 39.5819 -933.382 PRESSAVG: 2687700 742.648 53.9218 -61.592 53.9218 468.166 -20.8087 -50.7266 -16.112 -1142.16 GPRESSAVG: 2687700 756.213 58.8386 -62.6647 61.4667 470.424 -26.135 -49.6208 -9.1951 -1144.13 ENERGY: 2687700 6534.7351 12159.1425 5034.3178 253.5666 -113617.5128 1146.7190 0.5332 0.0000 35215.2442 -53273.2543 308.5341 -88488.4985 -53092.0497 308.7751 -12348.0978 -120.2924 456205.2764 22.8846 27.5037 SMD 2687800 -25.1092 -2.29295 -22.3305 0 -0 57.7045 PRESSURE: 2687800 -11470.6 -317.108 253.754 -317.108 -11363.2 -277.982 267.574 -279.411 -12986.8 GPRESSURE: 2687800 1042.6 -153.567 289.811 -204.766 892.341 -127.698 232.027 -91.889 -811.991 PRESSAVG: 2687800 613.768 27.5375 0.195404 27.5375 463.53 -78.0235 14.3467 -75.2308 -1100.19 GPRESSAVG: 2687800 616.38 31.8455 -4.91437 27.2254 459.046 -80.4285 11.2475 -65.7392 -1107.18 ENERGY: 2687800 6314.0985 12292.2210 5058.0921 243.4751 -113449.3046 1181.8576 0.6574 0.0000 35009.3028 -53349.6001 306.7297 -88358.9029 -53166.8983 308.5948 -11940.2071 374.3173 455270.3945 -7.6313 -10.5834 SMD 2687900 -25.0116 -2.03776 -22.6651 0 -0 80.8783 PRESSURE: 2687900 -12085.7 -123.702 -8.22988 -123.702 -11496.2 87.2296 -7.85333 85.0274 -12828.1 GPRESSURE: 2687900 376.258 60.9247 78.4994 -62.5779 714.437 238.921 77.27 182.548 -775.649 PRESSAVG: 2687900 626.164 47.863 13.9189 47.863 508.041 -79.9729 21.677 -81.0804 -1119.01 GPRESSAVG: 2687900 622.11 38.9633 22.7617 43.3396 510.704 -79.2069 15.5817 -101.444 -1116.24 ENERGY: 2687900 6312.8290 12299.2348 5030.1220 231.3629 -113389.9888 1152.8912 0.7949 0.0000 35127.1212 -53235.6329 307.7620 -88362.7541 -53055.5854 308.8209 -12136.6699 105.0157 455412.9571 5.0644 5.5250 SMD 2688000 -24.4512 -1.73341 -23.055 0 -0 107.899 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2688000 -11521.2 97.9404 -330.17 97.9404 -12464.6 -104.267 -324.872 -101.872 -13676.3 GPRESSURE: 2688000 497.938 184.637 -288.235 46.8191 217.407 -30.0784 -229.622 -106.56 -1524.48 PRESSAVG: 2688000 673.242 117.353 -47.4615 117.353 490.963 -13.8488 -43.1728 -13.4202 -1134.62 GPRESSAVG: 2688000 665.734 120.403 -53.4269 118.117 489.863 -6.42989 -31.484 0.561728 -1140.25 TIMING: 2688000 CPU: 62536.7, 0.0232008/step Wall: 62536.7, 0.0232008/step, 21.3448 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2688000 6447.7605 12322.4669 4985.4859 269.4840 -113285.6170 1125.5524 1.1057 0.0000 34957.0070 -53176.7546 306.2716 -88133.7617 -52993.0675 309.1643 -12554.0163 -269.7131 456118.0026 9.8602 5.1146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2688000 WRITING COORDINATES TO DCD FILE AT STEP 2688000 WRITING COORDINATES TO RESTART FILE AT STEP 2688000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2688000 FINISHED WRITING RESTART VELOCITIES SMD 2688100 -24.4448 -2.07465 -22.6977 0 -0 83.0045 PRESSURE: 2688100 -11321.1 122.891 159.962 122.891 -11592.4 -267.55 175.935 -270.055 -13158.5 GPRESSURE: 2688100 1172.76 187.248 46.6885 256.123 946.263 -241.838 18.9434 -131.709 -713.156 PRESSAVG: 2688100 791.741 109.813 -27.2564 109.813 415.985 -32.081 -16.4223 -28.383 -1167.29 GPRESSAVG: 2688100 787.138 106.023 -25.7205 105.176 411.358 -38.9106 -24.3091 -28.0865 -1150.68 ENERGY: 2688100 6334.4865 12090.1753 5017.0423 252.2928 -113415.8636 1303.6757 1.3975 0.0000 35263.8864 -53152.9071 308.9602 -88416.7935 -52968.4926 308.8013 -12023.9639 468.6220 455058.7895 13.4772 15.9388 SMD 2688200 -24.8599 -2.17058 -22.0597 0 -0 38.6112 PRESSURE: 2688200 -11608 167.12 86.4768 167.12 -11889.1 136.363 95.909 134.158 -13391.6 GPRESSURE: 2688200 788.467 222.009 169.349 -7.86986 348.612 187.225 198.658 244 -1151.45 PRESSAVG: 2688200 738.849 96.4373 29.6712 96.4373 338.809 -57.1202 43.5319 -62.2966 -1115.33 GPRESSAVG: 2688200 745.058 98.0489 25.791 90.792 331.915 -57.8988 53.1313 -58.0835 -1123.77 ENERGY: 2688200 6387.2590 12302.2725 5001.4522 272.1157 -113433.3571 1140.6725 0.7814 0.0000 35168.4770 -53160.3268 308.1243 -88328.8038 -52976.9089 309.3120 -12296.2118 -4.7912 455790.6226 -12.5575 -15.5986 LDB: ============= START OF LOAD BALANCING ============== 62585.7 LDB: ============== END OF LOAD BALANCING =============== 62585.7 SMD 2688300 -25.1441 -2.29636 -22.5401 0 -0 71.9178 PRESSURE: 2688300 -11098.7 128.01 -199.874 128.01 -11441.9 -98.7461 -191.489 -92.19 -13382.1 GPRESSURE: 2688300 1005.57 -89.9413 -39.638 -70.2053 845.721 244.242 -208.955 29.5132 -1312.25 PRESSAVG: 2688300 782.728 150.718 -79.1512 150.718 490.799 3.25806 -70.2479 7.53365 -1290.48 GPRESSAVG: 2688300 777.807 159.235 -71.1267 149.973 504.266 9.83083 -78.6324 0.39895 -1300.4 ENERGY: 2688300 6329.3712 12125.9425 4947.8672 251.4499 -113372.5198 1225.6065 0.9406 0.0000 35365.6573 -53125.6846 309.8519 -88491.3420 -52939.1570 308.8454 -11974.2365 179.6807 455620.0593 -5.6523 -6.1096 LDB: ============= START OF LOAD BALANCING ============== 62588 LDB: TIME 62588 LOAD: AVG 1.54635 MAX 1.58986 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26152 LDB: TIME 62588 LOAD: AVG 1.54635 MAX 1.58986 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26152 LDB: ============== END OF LOAD BALANCING =============== 62588 SMD 2688400 -25.3917 -2.08224 -22.1322 0 -0 43.5052 PRESSURE: 2688400 -10725.8 -237.882 -57.6091 -237.882 -11629 -43.085 -32.2756 -40.7711 -13046.6 GPRESSURE: 2688400 1139.67 -196.047 -91.9338 -219.557 563.922 65.0335 -26.094 248.098 -899.368 PRESSAVG: 2688400 816.379 -14.2648 27.8637 -14.2648 430.701 17.5193 49.7982 21.8967 -1200.53 GPRESSAVG: 2688400 816.027 -18.4309 16.2506 -15.0171 435.389 9.73946 56.8689 22.4441 -1202.47 ENERGY: 2688400 6255.1687 12250.9742 5037.6428 260.0265 -113607.0924 1288.5868 1.1594 0.0000 35385.4171 -53128.1169 310.0250 -88513.5340 -52943.2785 308.7686 -11800.4740 268.0735 454595.7376 15.5180 16.3152 SMD 2688500 -25.2483 -1.72556 -22.1715 0 -0 46.1687 PRESSURE: 2688500 -11379.5 83.5549 164.481 83.5549 -12220.1 -212.498 173.044 -222.759 -13600.9 GPRESSURE: 2688500 908.151 72.0566 68.5047 261.518 166.162 -10.8537 286.363 -24.5055 -1411.26 PRESSAVG: 2688500 855.278 48.0018 -79.9838 48.0018 429.888 61.6878 -65.5986 55.841 -1328.96 GPRESSAVG: 2688500 855.848 53.9789 -74.5759 61.9667 417.398 63.6756 -73.9078 65.4178 -1311.14 ENERGY: 2688500 6301.6373 12242.0358 5033.7357 258.1360 -113144.7807 1014.2276 1.5684 0.0000 35058.5381 -53234.9017 307.1611 -88293.4398 -53054.7868 309.3534 -12400.1676 -112.3149 454521.7152 -14.5977 -12.6320 SMD 2688600 -25.1205 -1.60938 -22.3329 0 -0 57.3124 PRESSURE: 2688600 -11201.9 239.297 162.36 239.297 -11889.4 -263.085 170.489 -268.07 -13054.1 GPRESSURE: 2688600 1019.35 67.5158 306.189 261.201 499.309 -170.653 160.453 -64.7045 -984.423 PRESSAVG: 2688600 905.802 70.9974 -41.4759 70.9974 293.484 122.864 -38.4875 115.252 -1227.84 GPRESSAVG: 2688600 908.05 66.3851 -42.8854 70.8327 302.378 128.901 -25.925 103.168 -1237.96 ENERGY: 2688600 6332.3403 12301.9594 5037.9762 279.0014 -113295.7948 1102.7931 1.2107 0.0000 34941.8470 -53298.6667 306.1387 -88240.5136 -53121.5293 307.7021 -12048.4588 178.0777 454794.8939 -9.5179 -9.1759 SMD 2688700 -25.1714 -1.96992 -22.5111 0 -0 69.6232 PRESSURE: 2688700 -11297.8 271.05 345.96 271.05 -12213.4 55.0763 344.989 53.7212 -13260.3 GPRESSURE: 2688700 858.892 117.152 152.45 18.8818 239.165 -300.817 177.744 -175.68 -1070.12 PRESSAVG: 2688700 900.055 80.6683 58.7113 80.6683 373.606 81.4225 64.4679 75.4054 -1236.3 GPRESSAVG: 2688700 901.469 86.021 53.45 71.8418 364.133 63.8429 57.964 74.164 -1230.51 ENERGY: 2688700 6353.8948 12167.9273 4980.3958 272.8688 -113356.6693 1066.2608 0.3279 0.0000 35215.2080 -53299.7858 308.5338 -88514.9938 -53117.1220 307.7806 -12257.1870 9.3109 454797.9514 12.4526 11.6982 SMD 2688800 -25.4123 -1.66652 -22.1881 0 -0 47.1133 PRESSURE: 2688800 -11104.6 58.5019 212.426 58.5019 -11911.1 -64.9357 200.918 -69.0568 -13052.5 GPRESSURE: 2688800 1274.39 113.201 -35.0544 59.7124 606.437 -72.4601 8.13843 46.1566 -608.161 PRESSAVG: 2688800 830.959 90.6449 39.6722 90.6449 376.345 73.5054 32.4588 69.0329 -1219.97 GPRESSAVG: 2688800 826.148 78.1912 38.5414 97.1454 386.479 87.5623 29.9546 75.2525 -1214.39 ENERGY: 2688800 6361.4394 12365.1716 4997.4145 259.9905 -113288.9923 1117.9427 1.1395 0.0000 34828.3714 -53357.5228 305.1445 -88185.8942 -53179.3621 308.1300 -12022.7302 424.2236 454326.8064 -4.2219 -0.5888 SMD 2688900 -25.2852 -1.90132 -22.5044 0 -0 69.0198 PRESSURE: 2688900 -11601.6 -99.4493 -88.7035 -99.4493 -12115.6 157.807 -105.806 155.428 -13710.4 GPRESSURE: 2688900 866.288 132.105 -52.5995 -49.3647 111.052 134.037 -72.651 213.031 -1162.6 PRESSAVG: 2688900 936.946 1.5753 -35.0089 1.5753 318.776 231.139 -47.2671 226.952 -1161.97 GPRESSAVG: 2688900 934.346 13.1185 -33.3789 -7.65869 307.919 234.708 -51.9339 231.715 -1171.57 ENERGY: 2688900 6311.7997 12126.8433 4995.2165 248.7763 -113167.3343 1018.4558 1.3352 0.0000 35163.5607 -53301.3468 308.0812 -88464.9075 -53122.4607 308.0173 -12475.8588 -61.7543 454811.5372 31.2507 23.5642 SMD 2689000 -25.3851 -1.47267 -22.8199 0 -0 90.873 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2689000 -11382.3 -157.723 -15.3959 -157.723 -12144.3 188.484 -28.7021 189.239 -13322.5 GPRESSURE: 2689000 494.383 -46.7498 -99.992 -12.7423 -21.88 137.152 -109.106 163.258 -1302.05 PRESSAVG: 2689000 826.329 50.4747 16.2294 50.4747 271.415 128.269 1.14525 125.698 -1109.23 GPRESSAVG: 2689000 830.248 46.8711 16.4983 59.0903 270.434 123.347 4.71316 113.179 -1112.67 TIMING: 2689000 CPU: 62559.9, 0.0232151/step Wall: 62559.9, 0.0232151/step, 21.3514 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2689000 6527.1560 12252.3113 4992.7567 245.1781 -113338.3751 1074.1421 1.9642 0.0000 34978.1303 -53266.7364 306.4566 -88244.8667 -53088.1385 307.9755 -12283.0329 -276.5166 455504.8760 -3.8287 -3.9966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2689000 WRITING COORDINATES TO DCD FILE AT STEP 2689000 WRITING COORDINATES TO RESTART FILE AT STEP 2689000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2689000 FINISHED WRITING RESTART VELOCITIES SMD 2689100 -25.035 -1.30009 -23.0252 0 -0 105.064 PRESSURE: 2689100 -11170.1 3.809 -197.093 3.809 -11889.3 139.984 -214.929 129.49 -12919.9 GPRESSURE: 2689100 826.679 -28.5613 0.00101133 49.5157 181.465 251.823 5.45565 194.563 -1158.22 PRESSAVG: 2689100 777.169 -47.7586 28.6977 -47.7586 326.472 100.81 12.7916 94.1777 -1135.44 GPRESSAVG: 2689100 785.878 -48.4848 32.3641 -45.5463 331.455 96.0405 20.9325 99.3802 -1135.76 ENERGY: 2689100 6419.1736 12137.0640 5006.9878 271.7388 -113269.8694 1152.6459 2.2893 0.0000 34936.2170 -53343.7529 306.0894 -88279.9699 -53168.8101 307.6372 -11993.0815 -50.0255 456287.2527 -10.6010 -6.1418 SMD 2689200 -24.8482 -1.54626 -22.8105 0 -0 90.0798 PRESSURE: 2689200 -11622.6 289.472 83.5774 289.472 -12110.5 172.113 67.7956 159.465 -13099.3 GPRESSURE: 2689200 283.371 300.797 145.892 403.796 170.911 163.384 38.6631 188.27 -1174.87 PRESSAVG: 2689200 798.992 -35.221 -107.101 -35.221 406.955 105.239 -129.436 94.3648 -1185.85 GPRESSAVG: 2689200 796.55 -32.326 -103.059 -35.2692 414.551 107.215 -135.908 92.8052 -1178.47 ENERGY: 2689200 6345.1566 12123.3730 4975.1325 249.4229 -113501.1766 1216.7443 2.9896 0.0000 35315.3313 -53273.0264 309.4110 -88588.3577 -53083.4579 307.8389 -12277.4594 -240.1974 455425.1931 6.6984 10.8755 SMD 2689300 -24.9492 -1.50419 -22.3589 0 -0 58.6346 PRESSURE: 2689300 -11892.3 -295.755 -148.378 -295.755 -11656.9 51.4772 -145.689 37.8218 -13180.7 GPRESSURE: 2689300 544.371 -170.663 -24.8191 -95.4264 670.443 35.5569 -112.62 34.9107 -1187.07 PRESSAVG: 2689300 800.798 -4.6043 -137.858 -4.6043 364.277 96.3713 -151.53 86.1745 -1201.46 GPRESSAVG: 2689300 802.301 -5.98931 -137.092 -7.14108 360.891 101.366 -141.721 84.5541 -1204.02 ENERGY: 2689300 6312.0222 12162.9590 5016.6169 243.5123 -113416.3448 1104.7797 2.3405 0.0000 35301.8573 -53272.2569 309.2929 -88574.1143 -53088.3416 309.0210 -12243.2944 9.2491 455510.2304 -12.1298 -13.6098 SMD 2689400 -24.7133 -1.55829 -22.4386 0 -0 64.101 PRESSURE: 2689400 -11335.7 -305.322 -269.071 -305.322 -12036.1 187.12 -250.746 176.927 -13276.1 GPRESSURE: 2689400 893.832 -5.24148 -64.4424 -185.362 660.741 126.09 -218.71 13.2161 -1162.05 PRESSAVG: 2689400 815.022 -93.2874 -202.591 -93.2874 483.098 35.6957 -191.112 24.6379 -1307.88 GPRESSAVG: 2689400 808.444 -94.4301 -215.078 -90.7125 480.26 27.1579 -197.127 37.3835 -1310.71 ENERGY: 2689400 6465.8617 12230.5591 4936.0440 272.6235 -113476.3087 1181.9727 1.8619 0.0000 35082.0794 -53305.3065 307.3674 -88387.3859 -53124.5984 308.2266 -12215.9720 130.8400 454496.1313 -3.2549 -7.3368 SMD 2689500 -24.611 -1.61471 -22.6996 0 -0 82.1634 PRESSURE: 2689500 -11266.2 -220.496 -9.23792 -220.496 -11806.2 -29.2383 1.28124 -44.0073 -12682.4 GPRESSURE: 2689500 938.632 -41.3858 -91.7473 -70.6517 553.637 21.9975 55.2004 -107.675 -643.427 PRESSAVG: 2689500 732.848 -79.1065 -106.01 -79.1065 512.153 -4.16825 -90.5772 -18.5989 -1165.47 GPRESSAVG: 2689500 735.053 -80.2055 -92.9621 -76.0634 513.428 1.24284 -92.2202 -26.107 -1162.42 ENERGY: 2689500 6423.2990 12265.9861 5004.9652 245.2581 -113333.5175 1160.2016 1.2093 0.0000 34920.1657 -53312.4325 305.9488 -88232.5982 -53128.9738 308.7626 -11918.2780 282.9475 454765.2982 26.5103 28.6861 SMD 2689600 -24.3729 -1.32829 -22.5134 0 -0 69.1627 PRESSURE: 2689600 -11742.7 -346.361 82.2374 -346.361 -12530.2 140.048 91.7987 123.323 -13705 GPRESSURE: 2689600 741.152 -136.046 43.4433 -288.139 113.021 52.3251 84.4862 120.926 -1485.17 PRESSAVG: 2689600 800.837 -111.469 -104.423 -111.469 420.348 70.409 -100.321 53.7946 -1159.4 GPRESSAVG: 2689600 810.7 -107.054 -113.084 -122.332 418.388 79.1597 -104.429 50.8547 -1157.82 ENERGY: 2689600 6323.2381 12197.8595 5051.2370 252.0170 -113390.0457 914.7842 1.3637 0.0000 35282.2179 -53367.3282 309.1208 -88649.5462 -53185.2700 308.6112 -12659.2702 -210.3334 455509.6682 20.5953 23.7544 SMD 2689700 -24.1313 -1.57696 -22.6271 0 -0 76.9872 PRESSURE: 2689700 -11310.1 -425.379 -233.973 -425.379 -11217.5 188.639 -220.482 171.106 -12662.5 GPRESSURE: 2689700 937.889 -115.733 -114.193 -160.57 1146.38 202.567 -180.145 87.8276 -706.831 PRESSAVG: 2689700 757.986 27.0135 -33.7907 27.0135 392.74 123.062 -23.3735 102.353 -1156.63 GPRESSAVG: 2689700 756.562 24.7565 -30.513 43.1762 399.349 108.512 -30.592 99.6304 -1160.47 ENERGY: 2689700 6343.2145 12214.5951 4995.9441 229.2267 -113559.5101 1364.8732 2.9901 0.0000 35041.0128 -53367.6536 307.0076 -88408.6664 -53189.5616 308.2800 -11730.0339 459.1467 454600.1122 -1.9667 -1.5203 SMD 2689800 -24.4871 -1.73731 -22.4458 0 -0 64.321 PRESSURE: 2689800 -11503 -289.186 -139.79 -289.186 -12389.2 19.6122 -120.063 3.29082 -13875.4 GPRESSURE: 2689800 543.732 -77.4615 -45.9495 26.6509 50.1285 -62.0815 32.1328 49.7022 -1773.56 PRESSAVG: 2689800 721.391 -135.836 -67.2436 -135.836 397.395 106.174 -52.0976 88.542 -1205.27 GPRESSAVG: 2689800 711.414 -126.983 -71.261 -146.123 397.361 110.806 -38.6399 100.988 -1207.23 ENERGY: 2689800 6413.3918 12131.3785 4954.1173 237.7311 -113158.9708 1033.6798 3.5847 0.0000 34974.7368 -53410.3508 306.4269 -88385.0876 -53230.5971 307.4332 -12589.1635 -393.2324 454679.7097 -28.8270 -32.8167 SMD 2689900 -25.335 -2.06741 -21.9093 0 -0 26.9783 PRESSURE: 2689900 -12135.8 -399.633 -217.809 -399.633 -12130.3 148.667 -197.252 148.413 -13548.6 GPRESSURE: 2689900 437.871 -136.585 2.46744 -151.388 261.696 -15.5153 110.465 -28.68 -1574.5 PRESSAVG: 2689900 753.228 -129.461 -24.1502 -129.461 543.691 124.401 -1.46925 114.994 -1259.23 GPRESSAVG: 2689900 762.076 -136.153 -23.3646 -128.77 534.979 125.423 -8.9619 107.299 -1257.72 ENERGY: 2689900 6370.2285 12064.5504 4961.9461 228.9985 -113403.9752 1124.6086 3.0036 0.0000 35279.7002 -53370.9393 309.0988 -88650.6396 -53185.2584 307.8255 -12604.8884 -291.6432 454920.4735 12.5643 13.1109 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2690000 -25.6192 -2.44891 -21.6673 0 -0 10.0958 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2690000 -11640.2 -186.452 -642.647 -186.452 -11065.8 154.301 -627.77 158.681 -12902.2 GPRESSURE: 2690000 603.084 -70.239 -268.061 -318.027 901.562 134.817 -319.22 246.798 -996.31 PRESSAVG: 2690000 714.154 -42.0206 -198.936 -42.0206 528.717 152.125 -182.801 151.137 -1149.35 GPRESSAVG: 2690000 700.775 -40.3532 -196.63 -39.285 527.093 146.91 -175.928 155.15 -1149.31 TIMING: 2690000 CPU: 62583, 0.0231646/step Wall: 62583, 0.0231646/step, 21.2986 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690000 6345.9242 12059.5186 4947.2144 215.8041 -113160.5432 1181.3106 4.0944 0.0000 35016.2460 -53390.4310 306.7906 -88406.6769 -53194.6452 306.9014 -11869.3659 169.4452 455954.9888 31.1749 26.1870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2690000 WRITING COORDINATES TO DCD FILE AT STEP 2690000 WRITING COORDINATES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART VELOCITIES SMD 2690100 -25.7644 -2.42153 -21.7042 0 -0 12.5896 PRESSURE: 2690100 -11437.3 78.1548 -814.295 78.1548 -11519.8 129.684 -818.952 129.808 -13259.4 GPRESSURE: 2690100 657.73 70.7125 -512.633 135.886 496.571 35.681 -641.584 38.2149 -1007.96 PRESSAVG: 2690100 680.655 6.87704 -170.648 6.87704 415.997 129.276 -166.769 135.9 -1166.02 GPRESSAVG: 2690100 677.888 -2.54934 -172.493 10.2503 419.53 140.77 -169.379 131.093 -1158.98 ENERGY: 2690100 6425.4554 12162.7802 4948.3284 249.8918 -113197.1013 1042.9632 1.3646 0.0000 35074.8988 -53291.4189 307.3044 -88366.3177 -53116.8731 306.9041 -12072.1775 48.7815 455583.1679 -23.1228 -20.5192 SMD 2690200 -25.8228 -2.25314 -21.6582 0 -0 9.32581 PRESSURE: 2690200 -11643.5 99.0333 -221.757 99.0333 -12031 298.618 -215.489 297.945 -14352.4 GPRESSURE: 2690200 422.901 31.5627 21.6206 63.68 -44.1005 218.124 -35.4955 189.759 -1886.31 PRESSAVG: 2690200 830.129 65.914 -100.313 65.914 530.717 160.743 -100.104 159.391 -1205.17 GPRESSAVG: 2690200 845.24 71.4409 -113.755 55.8535 529.641 151.901 -104.601 157.456 -1205.89 ENERGY: 2690200 6388.4105 12105.5270 4923.0359 257.3403 -113066.8647 945.3868 3.1022 0.0000 35220.2625 -53223.7996 308.5780 -88444.0621 -53036.4458 308.7345 -12675.6571 -502.5035 455755.8084 51.8933 56.3313 SMD 2690300 -25.9108 -1.97917 -21.634 0 -0 7.5754 PRESSURE: 2690300 -10484.8 248.4 -260.576 248.4 -11400.8 330.917 -252.408 339.016 -13432.3 GPRESSURE: 2690300 1386.89 230.92 -39.1491 163.955 896.586 395.23 -298.553 276.596 -1034.93 PRESSAVG: 2690300 929.965 39.5515 -204.488 39.5515 447.729 98.059 -195.184 102.117 -1384.56 GPRESSAVG: 2690300 921.998 43.1353 -189.403 40.1376 449.052 110.581 -201.747 98.5244 -1381.05 ENERGY: 2690300 6406.2329 12253.6601 4965.6740 256.8573 -113486.4300 1213.9835 3.8503 0.0000 35255.1467 -53131.0252 308.8837 -88386.1719 -52947.7424 308.9539 -11772.6458 416.1811 454091.8965 -2.2892 -3.3319 SMD 2690400 -25.9007 -1.82077 -21.6584 0 -0 9.19673 PRESSURE: 2690400 -10934.5 -56.4097 -165.078 -56.4097 -11851.9 425.531 -155.457 432.615 -13582.4 GPRESSURE: 2690400 1080.39 -74.205 -128.125 149.947 442.2 352.167 -152.047 387.552 -1197.62 PRESSAVG: 2690400 895.598 -94.2478 -154.9 -94.2478 445.966 32.6761 -144.97 41.0651 -1314.28 GPRESSAVG: 2690400 903.416 -92.9144 -167.959 -98.282 439.255 28.2637 -137.115 43.0438 -1315.24 ENERGY: 2690400 6451.9055 12083.7507 4985.0138 234.5780 -113253.1123 1157.9466 4.5154 0.0000 35253.9726 -53081.4296 308.8734 -88335.4022 -52901.7752 309.4221 -12122.9574 108.3232 454562.2082 9.0931 9.1444 SMD 2690500 -25.5076 -1.717 -21.7681 0 -0 16.7533 PRESSURE: 2690500 -11534.5 -158.234 -192.742 -158.234 -11855.2 235.399 -186.706 233.654 -13776 GPRESSURE: 2690500 534.267 51.6114 -62.2924 -291.24 211.386 256.704 -48.6029 218.636 -1445.47 PRESSAVG: 2690500 880.057 -52.1233 -110.67 -52.1233 519.811 141.248 -105.038 141.118 -1263.23 GPRESSAVG: 2690500 876.099 -48.4815 -108.033 -43.464 525.726 135.712 -112.614 136.423 -1272.9 ENERGY: 2690500 6391.8926 12117.0922 5007.0716 236.4196 -113185.4720 1070.8042 2.2093 0.0000 35214.3386 -53145.6440 308.5261 -88359.9826 -52962.9865 309.2389 -12388.5621 -233.2736 455094.1580 45.5459 42.9748 SMD 2690600 -25.2877 -2.13126 -22.0682 0 -0 37.5291 PRESSURE: 2690600 -11833.8 -171.742 135.357 -171.742 -11557.9 317.653 143.131 320.374 -13377.9 GPRESSURE: 2690600 447.441 -164.325 166.003 -25.3506 593.279 226.454 42.0342 180.161 -1030.78 PRESSAVG: 2690600 757.397 -77.4661 17.179 -77.4661 523.059 105.19 25.0548 102.7 -1295.53 GPRESSAVG: 2690600 755.616 -74.1507 31.0452 -81.0879 527.363 108.166 27.2052 106.343 -1292.25 ENERGY: 2690600 6353.3150 12255.8354 4990.0279 258.8099 -113335.7294 1094.4291 1.4244 0.0000 35269.2973 -53112.5904 309.0076 -88381.8877 -52927.1988 308.9429 -12256.5377 3.3136 454679.8507 -5.0236 -3.0900 SMD 2690700 -24.9514 -1.85916 -22.41 0 -0 61.2082 PRESSURE: 2690700 -11124.9 -44.8552 -53.8368 -44.8552 -11681 491.167 -51.4691 493.285 -13650.8 GPRESSURE: 2690700 1307.99 -83.8731 -32.3764 -149.116 721.459 73.4506 -212.867 197.691 -1294.1 PRESSAVG: 2690700 733.707 -101.396 -24.8143 -101.396 637.141 121.997 -18.6045 122.491 -1309.88 GPRESSAVG: 2690700 743.05 -106.27 -26.6939 -101.064 630.143 120.418 -15.7551 114.899 -1305.8 ENERGY: 2690700 6415.0760 12040.3663 4979.1256 247.0171 -113437.6613 1367.6738 0.5045 0.0000 35252.4666 -53135.4314 308.8602 -88387.8980 -52951.6853 309.4819 -12152.2403 245.1159 455712.6358 20.3217 22.4647 SMD 2690800 -24.6022 -1.29298 -22.5281 0 -0 69.3459 PRESSURE: 2690800 -11368 -252.937 -66.8038 -252.937 -11586.3 385.902 -69.8455 391.874 -12890.2 GPRESSURE: 2690800 704.886 -281.664 -199.43 -237.555 553.833 198.18 44.3205 300.371 -837.953 PRESSAVG: 2690800 821.057 -49.0579 -105.829 -49.0579 586.571 212.584 -107.66 213.57 -1419.26 GPRESSAVG: 2690800 816.139 -58.6759 -119.532 -56.9507 586.864 203.772 -101.396 223.244 -1425.9 ENERGY: 2690800 6385.5083 12281.5043 4944.4705 250.3235 -113402.4833 1309.7491 0.4652 0.0000 35188.8308 -53041.6317 308.3026 -88230.4625 -52859.0636 308.8395 -11948.1749 140.2552 456808.1186 -3.8781 -7.6314 SMD 2690900 -24.6043 -0.899166 -22.4719 0 -0 65.3756 PRESSURE: 2690900 -11146.1 11.2885 -51.0306 11.2885 -11532.6 -85.5306 -40.0201 -78.3235 -13366.7 GPRESSURE: 2690900 737.59 130.394 120.309 173.076 696.574 -145.999 -82.2175 -136.141 -1480.61 PRESSAVG: 2690900 729.655 -73.4026 -35.4747 -73.4026 523.021 100.209 -36.0002 106.291 -1260.04 GPRESSAVG: 2690900 726.537 -68.7359 -23.6661 -69.453 526.11 108.296 -41.7115 108.225 -1253.77 ENERGY: 2690900 6421.5731 12109.0830 4976.1461 267.1443 -113200.0426 1048.5424 0.5427 0.0000 35383.1059 -52993.9050 310.0048 -88377.0109 -52803.0060 309.4723 -12015.1370 -15.4808 457215.6813 -2.4558 -0.3728 SMD 2691000 -25.5594 -1.74045 -22.0683 0 -0 37.262 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2691000 -11523.7 -162.837 182.23 -162.837 -11890.2 -31.0226 183.265 -28.7761 -13354.1 GPRESSURE: 2691000 845.32 9.37309 143.724 198.967 274.752 -198.884 59.4891 60.283 -1217.85 PRESSAVG: 2691000 841.89 -35.4738 15.3576 -35.4738 630.289 19.8084 18.1973 24.2358 -1402.94 GPRESSAVG: 2691000 843.095 -45.5781 12.6919 -21.588 625.313 21.5968 24.7851 26.3522 -1396.11 TIMING: 2691000 CPU: 62606.2, 0.0231852/step Wall: 62606.2, 0.0231852/step, 21.3111 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2691000 6490.1947 12220.4314 5055.6238 243.3393 -113740.4698 1388.7894 0.1607 0.0000 35316.4190 -53025.5117 309.4205 -88341.9306 -52845.5429 309.5084 -12255.9941 -32.5931 455217.2738 23.0789 24.0985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2691000 WRITING COORDINATES TO DCD FILE AT STEP 2691000 WRITING COORDINATES TO RESTART FILE AT STEP 2691000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2691000 FINISHED WRITING RESTART VELOCITIES SMD 2691100 -25.5795 -1.63492 -21.7993 0 -0 18.504 PRESSURE: 2691100 -11630.3 -299.13 -356.387 -299.13 -11281.3 26.4068 -361.328 24.7308 -13069 GPRESSURE: 2691100 848.831 -6.31829 -105.833 -10.2617 721.236 28.7143 -104.371 121.823 -855.873 PRESSAVG: 2691100 843.224 -10.5654 -135.743 -10.5654 483.101 93.0112 -138.932 94.4554 -1309.73 GPRESSAVG: 2691100 836.493 3.98186 -125.677 -14.361 483.622 95.7217 -151.647 94.7131 -1308.6 ENERGY: 2691100 6504.0162 12278.6426 5000.1236 249.1649 -113352.9323 1292.2429 0.7154 0.0000 35040.2025 -52987.8244 307.0005 -88028.0269 -52808.6895 309.4898 -11993.5291 238.0647 455691.1759 5.5322 3.8376 SMD 2691200 -25.5505 -1.62108 -21.9293 0 -0 27.4659 PRESSURE: 2691200 -11905.2 -372.145 -117.374 -372.145 -10781.3 591.839 -124.741 591.537 -12823.1 GPRESSURE: 2691200 544.54 -239.021 94.9648 -97.3308 944.922 377.537 92.391 471.933 -686.455 PRESSAVG: 2691200 628.652 66.8939 -61.6511 66.8939 473.919 79.2798 -69.6293 79.4114 -1120.44 GPRESSAVG: 2691200 637.38 55.0184 -73.1948 50.4013 470.101 70.3765 -51.7431 82.0349 -1130.62 ENERGY: 2691200 6406.6127 12152.6964 4989.6300 237.5702 -112906.9068 883.9253 0.9889 0.0000 35249.9706 -52985.5127 308.8383 -88235.4833 -52800.3051 308.7269 -11836.5271 267.6687 456020.6744 -5.9561 -7.7134 SMD 2691300 -25.0586 -1.83208 -22.1532 0 -0 42.9535 PRESSURE: 2691300 -11699 -303.461 -284.847 -303.461 -11365 285.023 -289.832 279.796 -13782.6 GPRESSURE: 2691300 334.993 -187.867 -63.0522 -189.646 529.292 185.896 -126.278 -28.3023 -1805.17 PRESSAVG: 2691300 598.054 -49.3513 -77.6342 -49.3513 597.863 47.443 -83.4492 44.5254 -1242.83 GPRESSAVG: 2691300 600.164 -46.7136 -67.4374 -33.3489 603.536 60.7149 -96.9777 35.6657 -1240.44 ENERGY: 2691300 6510.7858 12262.8034 4981.4833 249.5924 -112950.4543 855.4921 0.6013 0.0000 35122.6859 -52967.0100 307.7231 -88089.6959 -52781.8511 309.5286 -12282.1856 -313.6275 456459.5335 -15.6391 -12.2474 SMD 2691400 -24.6398 -1.96675 -22.0938 0 -0 38.7526 PRESSURE: 2691400 -11369.7 -32.8181 -336.901 -32.8181 -11389.7 297.176 -330.243 286.798 -13061 GPRESSURE: 2691400 1068.68 -266.022 -64.7045 47.3246 637.729 201.503 -133.566 325.559 -930.902 PRESSAVG: 2691400 707.722 -3.03903 -0.896712 -3.03903 608.714 68.958 2.03816 60.6299 -1251.99 GPRESSAVG: 2691400 699.249 -0.297253 -13.8855 -9.32995 613.128 48.2307 3.32621 76.1193 -1249.05 ENERGY: 2691400 6392.5848 12277.5537 5042.4367 268.4970 -113365.2925 1127.9601 0.3632 0.0000 35214.6810 -53041.2161 308.5291 -88255.8971 -52855.4361 309.3071 -11940.1529 258.5032 455878.2450 21.4822 21.1106 SMD 2691500 -24.8133 -1.70825 -22.4256 0 -0 61.7382 PRESSURE: 2691500 -12181.6 7.93641 105.728 7.93641 -11984.2 -24.4503 97.6561 -26.1038 -14033.5 GPRESSURE: 2691500 158.991 -31.2558 241.359 42.8995 189.326 177.744 -49.2986 81.0595 -1832.07 PRESSAVG: 2691500 707.27 -31.0501 -59.9274 -31.0501 539.358 112.929 -58.8992 104.506 -1278.83 GPRESSAVG: 2691500 708.29 -24.8688 -51.394 -35.6484 533.643 124.006 -59.6833 94.2121 -1270.46 ENERGY: 2691500 6481.9294 12172.3120 5007.2563 269.5180 -112902.3842 816.3167 0.4923 0.0000 35182.0021 -52972.5574 308.2428 -88154.5596 -52786.8138 308.4494 -12733.0924 -494.5837 455993.8911 -10.7339 -9.5080 SMD 2691600 -25.0335 -1.27156 -22.7036 0 -0 80.9842 PRESSURE: 2691600 -11263.5 -122.01 188.74 -122.01 -11754.8 -20.2958 176.122 -22.9144 -13527.9 GPRESSURE: 2691600 933.329 10.0332 77.8014 -125.428 203.157 -28.9966 -128.519 118.809 -1494.85 PRESSAVG: 2691600 710.073 -31.8011 56.3879 -31.8011 494.636 119.163 42.9825 116.291 -1177.62 GPRESSAVG: 2691600 710.113 -45.4386 50.7753 -15.7426 498.088 132.455 45.9645 105.269 -1189.72 ENERGY: 2691600 6446.5218 12237.9110 4992.2024 245.2231 -113134.3667 1018.8647 0.9310 0.0000 35256.2770 -52936.4357 308.8936 -88192.7127 -52751.8153 309.2359 -12182.0839 -119.4544 456967.7391 9.0306 6.1592 SMD 2691700 -25.1261 -1.32123 -22.6258 0 -0 75.51 PRESSURE: 2691700 -11981.7 -290.314 -107.847 -290.314 -11274.2 178.121 -119.366 175.277 -13596 GPRESSURE: 2691700 450.717 -144.215 -193.876 138.141 738.519 164.51 -71.5773 78.5488 -1561.15 PRESSAVG: 2691700 633.189 -44.2399 20.4968 -44.2399 584.779 114.062 9.01242 112.09 -1265.43 GPRESSAVG: 2691700 636.44 -40.6342 18.6724 -46.4572 575.092 96.5201 12.4342 126.046 -1263.55 ENERGY: 2691700 6450.4529 12186.2788 5022.5780 257.6275 -113282.2609 1034.3807 0.8125 0.0000 35447.1616 -52882.9689 310.5660 -88330.1305 -52700.1582 310.0631 -12283.9702 -123.9701 457332.2435 -15.8222 -17.3385 SMD 2691800 -25.1277 -1.59534 -22.1029 0 -0 39.1101 PRESSURE: 2691800 -11271.5 -121.657 -81.1118 -121.657 -11156.5 316.548 -82.3285 315.018 -12641.9 GPRESSURE: 2691800 849.483 128.405 35.7144 46.1658 1027.54 274.977 -140.312 81.52 -764.132 PRESSAVG: 2691800 671.67 -21.1218 -84.9941 -21.1218 581.075 41.6075 -91.8417 40.4646 -1318.05 GPRESSAVG: 2691800 666.072 -12.5248 -77.1595 -29.9997 592.618 32.7688 -92.4555 26.708 -1331.92 ENERGY: 2691800 6406.7964 12139.3000 5033.5079 253.7835 -113032.4086 1192.9029 0.9264 0.0000 35181.7184 -52823.4731 308.2403 -88005.1915 -52644.3581 309.6194 -11689.9822 370.9626 456222.8082 -21.7690 -24.4113 SMD 2691900 -24.6756 -1.65358 -22.1399 0 -0 41.6096 PRESSURE: 2691900 -11628.1 -239.755 -210.908 -239.755 -12017 138.911 -202.658 135.216 -13440.9 GPRESSURE: 2691900 578.29 -302.208 14.444 -226.575 134.831 69.9796 -38.5645 157.568 -1603.24 PRESSAVG: 2691900 698.115 -88.6159 -14.9825 -88.6159 576.42 19.1357 -10.6502 14.4214 -1251.78 GPRESSAVG: 2691900 693.125 -93.8512 -17.8171 -83.5726 575.943 38.2453 -4.43875 14.3176 -1238.63 ENERGY: 2691900 6388.4099 12190.5351 5058.0555 231.8223 -113138.6035 1030.1275 1.1429 0.0000 35471.8842 -52766.6261 310.7826 -88238.5103 -52576.0880 309.9329 -12361.9683 -296.7052 455711.8990 7.5860 10.1467 SMD 2692000 -24.8773 -1.51725 -22.3207 0 -0 54.1064 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2692000 -11353.7 -305.985 -66.0907 -305.985 -12162.7 -399.703 -61.8559 -406.872 -12975.9 GPRESSURE: 2692000 879.169 -167.943 -61.0897 -207.504 90.3054 -114.111 139.12 -158.66 -1084.18 PRESSAVG: 2692000 769.679 -23.9116 32.631 -23.9116 510.75 -28.8946 40.4894 -34.5714 -1179.89 GPRESSAVG: 2692000 785.806 -20.3521 26.7311 -17.4642 502.508 -23.3482 30.4838 -27.2508 -1185.41 TIMING: 2692000 CPU: 62629.3, 0.0230851/step Wall: 62629.3, 0.0230851/step, 21.2126 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2692000 6472.3062 12385.8246 5039.4670 258.4101 -113363.8441 1277.5799 1.2841 0.0000 35152.8140 -52776.1582 307.9871 -87928.9723 -52580.4676 310.5917 -12164.0891 -38.2337 454972.9636 33.5138 34.3031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2692000 WRITING COORDINATES TO DCD FILE AT STEP 2692000 WRITING COORDINATES TO RESTART FILE AT STEP 2692000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2692000 FINISHED WRITING RESTART VELOCITIES SMD 2692100 -25.0372 -1.98704 -22.5011 0 -0 66.5687 PRESSURE: 2692100 -11697.8 -247.652 447.174 -247.652 -11785 177.577 452.021 177.325 -13374.3 GPRESSURE: 2692100 454.599 -143.059 311.774 -84.0358 492.712 110.669 339.226 111.922 -1171.97 PRESSAVG: 2692100 634.72 5.39426 -42.2126 5.39426 533.624 22.8385 -38.9786 17.5265 -1199.62 GPRESSAVG: 2692100 631.751 5.55946 -36.4192 -11.6506 538.893 14.1085 -39.7244 18.7078 -1196.77 ENERGY: 2692100 6488.3004 12218.8525 5003.1039 272.0128 -113232.4733 1193.7844 1.8562 0.0000 35278.3524 -52776.2106 309.0870 -88054.5630 -52589.3522 309.8070 -12285.6888 -74.8850 455902.3923 -10.4263 -8.7073 SMD 2692200 -25.0265 -2.12747 -22.216 0 -0 46.69 PRESSURE: 2692200 -11341.5 203.009 -295.691 203.009 -11892.9 128.352 -287.844 123.853 -12684.2 GPRESSURE: 2692200 909.34 121.28 -258.374 102.985 610.748 48.2867 -228.765 150.749 -845.219 PRESSAVG: 2692200 716.573 -42.1741 76.1559 -42.1741 475.094 25.4284 82.1666 24.0702 -1280.94 GPRESSAVG: 2692200 715.039 -48.1589 78.8074 -37.2528 482.023 23.7934 90.6324 24.0788 -1273.58 ENERGY: 2692200 6361.1567 12282.0530 5003.4647 254.9468 -113298.7898 1316.1433 2.8514 0.0000 35311.1171 -52767.0567 309.3740 -88078.1738 -52577.7744 310.6743 -11972.8820 224.9562 454994.8529 -29.7575 -25.5066 LDB: ============= START OF LOAD BALANCING ============== 62678.3 LDB: ============== END OF LOAD BALANCING =============== 62678.3 SMD 2692300 -25.0299 -2.47657 -21.9637 0 -0 29.0933 PRESSURE: 2692300 -10949.2 90.6825 217.3 90.6825 -11903.3 40.2646 220.309 44.2467 -13000.1 GPRESSURE: 2692300 1496.47 143.34 186.842 -20.5618 765.255 167.193 12.7645 234.134 -587.247 PRESSAVG: 2692300 795.342 50.3049 54.3216 50.3049 444.447 109.304 60.2327 108.277 -1150.67 GPRESSAVG: 2692300 791.549 39.2147 40.1995 60.5198 438.14 104.763 59.0414 113.733 -1151.87 ENERGY: 2692300 6433.9953 12282.9404 5019.6801 278.8805 -113637.7738 1522.3295 1.1881 0.0000 35266.9501 -52831.8099 308.9871 -88098.7599 -52652.4543 310.7439 -11950.8542 558.1589 455798.5614 29.7051 25.9401 LDB: ============= START OF LOAD BALANCING ============== 62680.6 LDB: TIME 62680.6 LOAD: AVG 1.55481 MAX 1.59769 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27124 LDB: TIME 62680.6 LOAD: AVG 1.55481 MAX 1.59769 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27124 LDB: ============== END OF LOAD BALANCING =============== 62680.6 SMD 2692400 -25.2268 -2.51979 -21.7439 0 -0 13.7499 PRESSURE: 2692400 -11350.4 338.23 150.423 338.23 -12522.6 645.937 144.319 641.544 -13582.2 GPRESSURE: 2692400 606.054 195.418 47.5896 141.132 86.8858 445.906 108.631 402.634 -1390.97 PRESSAVG: 2692400 748.36 10.5103 241.693 10.5103 365.042 131.706 240.282 131.125 -1149.44 GPRESSAVG: 2692400 745.671 18.9313 255.669 5.41285 371.346 128.995 228.411 120.843 -1155.06 ENERGY: 2692400 6465.3350 12237.0990 4969.9663 250.9039 -113096.4882 924.9468 1.0279 0.0000 35373.2298 -52873.9794 309.9182 -88247.2093 -52689.0069 308.9948 -12485.1050 -232.6779 456506.0696 -12.0127 -12.6795 SMD 2692500 -25.5498 -2.22056 -21.7526 0 -0 14.2882 PRESSURE: 2692500 -11090.1 154.587 214.661 154.587 -11874.3 412.433 206.259 405.397 -13634.6 GPRESSURE: 2692500 806.186 -86.1596 3.3284 107.211 255.49 227.635 54.3074 153.628 -1731.44 PRESSAVG: 2692500 876.53 28.9592 89.1188 28.9592 445.887 80.5511 76.8602 74.1322 -1247.57 GPRESSAVG: 2692500 877.62 26.5683 93.8019 25.9148 433.304 80.4883 92.6637 70.3783 -1250.28 ENERGY: 2692500 6540.1909 12318.6016 5037.6697 255.0173 -113078.9479 960.7135 0.5890 0.0000 35131.3717 -52834.7941 307.7992 -87966.1658 -52644.7374 309.3535 -12199.6583 -223.2542 455261.8065 24.9491 20.2156 SMD 2692600 -25.2557 -1.80915 -21.568 0 -0 1.38932 PRESSURE: 2692600 -11344.1 88.343 161.608 88.343 -11887.4 38.5316 158.356 36.3367 -13443.7 GPRESSURE: 2692600 723.8 160.069 96.8387 43.6599 405.83 104.436 181.969 73.0451 -1292.7 PRESSAVG: 2692600 853.115 -22.9653 99.3208 -22.9653 484.706 -2.69706 93.0666 -4.99993 -1305.06 GPRESSAVG: 2692600 855.755 -13.902 91.6476 -23.0778 493.307 -1.47581 83.021 -0.116473 -1305.27 ENERGY: 2692600 6427.1182 12268.7007 5002.3749 248.4431 -113269.2793 969.5973 0.4505 0.0000 35432.3879 -52920.2066 310.4365 -88352.5945 -52736.9180 310.0694 -12225.0631 -54.3555 455426.7758 10.9200 14.5974 SMD 2692700 -24.9621 -2.22737 -21.6491 0 -0 6.95147 PRESSURE: 2692700 -11325.1 26.5132 344.774 26.5132 -11411.5 -38.9531 345.498 -51.1189 -12911 GPRESSURE: 2692700 1055.23 72.2546 140.668 229.165 946.259 -15.794 143.113 -4.33722 -868.317 PRESSAVG: 2692700 772.73 -3.2249 88.4896 -3.2249 481.299 62.2341 90.8285 56.8403 -1290.86 GPRESSAVG: 2692700 771.149 7.35674 82.6536 -9.57306 481.113 71.0536 87.1161 54.7713 -1284.35 ENERGY: 2692700 6320.0334 12111.4617 5012.1460 248.7901 -113213.7648 1253.5106 0.5039 0.0000 35427.7441 -52839.5750 310.3959 -88267.3192 -52650.6296 309.4973 -11882.5154 377.7223 454946.7125 -12.2761 -10.6967 SMD 2692800 -24.3613 -1.84256 -21.7371 0 -0 12.9967 PRESSURE: 2692800 -11376.5 34.2649 -248.087 34.2649 -11722.1 -580.332 -251.426 -593.747 -12812 GPRESSURE: 2692800 913.871 123.638 -103.943 36.8159 215.099 -371.359 -109.205 -382.698 -964.588 PRESSAVG: 2692800 721.334 143.254 41.5648 143.254 488.613 0.428408 42.9546 -10.1768 -1150.44 GPRESSAVG: 2692800 722.587 137.757 45.3252 143.576 475.37 -9.85064 58.6747 -2.34467 -1149.27 ENERGY: 2692800 6301.7611 12272.0299 4986.4777 274.6298 -112751.8513 855.8092 0.5933 0.0000 35145.6415 -52914.9089 307.9243 -88060.5504 -52727.0655 309.1447 -11970.1902 54.7941 456628.7278 19.8341 16.2294 SMD 2692900 -24.5998 -1.17493 -22.4775 0 -0 64.372 PRESSURE: 2692900 -11834.1 194.009 -43.2101 194.009 -12480.3 -123.521 -56.1246 -137.547 -13622.5 GPRESSURE: 2692900 178.745 123.616 -44.3678 236.435 -256.44 -11.8625 -78.8438 -248.127 -1662.41 PRESSAVG: 2692900 712.624 76.045 17.1582 76.045 462.103 -68.7053 9.40609 -81.0272 -1257.33 GPRESSAVG: 2692900 720.948 65.4911 19.1211 80.8123 470.267 -63.363 6.28232 -93.6168 -1262.93 ENERGY: 2692900 6424.7902 12282.6062 5017.3388 245.8885 -112999.5842 994.6289 0.6995 0.0000 35061.2410 -52972.3911 307.1848 -88033.6321 -52784.0939 308.9473 -12645.6451 -580.0365 456845.5272 -27.5341 -23.9053 SMD 2693000 -24.6962 -1.18819 -22.409 0 -0 59.5456 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2693000 -11295.5 -13.3905 445.342 -13.3905 -11443.4 255.083 429.366 239.434 -13317.9 GPRESSURE: 2693000 763.783 52.1206 67.1011 57.3327 442.869 274.884 248.643 258.305 -1267.31 PRESSAVG: 2693000 751.274 65.8601 101.961 65.8601 436.895 6.85431 83.5416 -3.67275 -1157.38 GPRESSAVG: 2693000 749.691 73.9073 111.686 58.5849 433.835 8.72046 70.7981 1.41647 -1153.74 TIMING: 2693000 CPU: 62652.4, 0.023096/step Wall: 62652.4, 0.023096/step, 21.2162 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2693000 6468.6929 12160.6193 4969.6029 258.3549 -113028.9922 1000.9760 1.1160 0.0000 35258.3005 -52911.3295 308.9113 -88169.6301 -52732.3046 309.5613 -12018.9214 -20.2179 455886.1526 10.2643 9.9297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2693000 WRITING COORDINATES TO DCD FILE AT STEP 2693000 WRITING COORDINATES TO RESTART FILE AT STEP 2693000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2693000 FINISHED WRITING RESTART VELOCITIES SMD 2693100 -25.3015 -1.85506 -22.6887 0 -0 78.9049 PRESSURE: 2693100 -11596.6 50.5428 292.01 50.5428 -11566.1 -11.3621 275.412 -24.7542 -12757.8 GPRESSURE: 2693100 730.873 42.667 269.949 103.84 466.19 99.7236 195.291 -80.6654 -855.077 PRESSAVG: 2693100 741.811 165.633 245.37 165.633 525.837 60.7411 232.81 45.5623 -1236.46 GPRESSAVG: 2693100 737.93 161.574 237.477 170.497 532.378 58.3474 236.701 48.523 -1243.89 ENERGY: 2693100 6353.5253 12227.5217 5013.7913 265.6733 -113098.0187 1198.7635 1.4748 0.0000 35127.3134 -52909.9556 307.7637 -88037.2689 -52727.5030 308.8839 -11973.5136 113.9955 456521.4183 10.3971 8.8070 SMD 2693200 -25.1896 -1.61809 -22.4601 0 -0 62.9575 PRESSURE: 2693200 -11042.7 269.89 -109.067 269.89 -11613.7 -321.704 -124.924 -333.794 -12946.7 GPRESSURE: 2693200 1042.03 272.29 9.64288 326.195 794.078 -298.267 -17.5127 -294.552 -995.34 PRESSAVG: 2693200 721.506 124.948 103.641 124.948 450.05 -65.8227 85.6841 -76.6347 -1248.69 GPRESSAVG: 2693200 718.725 124.774 102.416 129.477 457.446 -53.6885 91.9968 -74.9724 -1249.05 ENERGY: 2693200 6396.5445 12230.4173 4976.3255 243.2480 -113172.0562 1165.3350 2.0799 0.0000 35223.3078 -52934.7984 308.6047 -88158.1062 -52754.1793 309.5716 -11867.6890 280.2544 455283.3743 -25.7119 -24.2924 SMD 2693300 -24.9524 -1.69711 -22.5912 0 -0 71.9966 PRESSURE: 2693300 -11684.7 350.474 344.232 350.474 -11622.7 227.976 341.545 218.152 -14013.3 GPRESSURE: 2693300 456.191 238.993 347.679 334.984 489.735 51.3403 297.471 80.7671 -1727.15 PRESSAVG: 2693300 765.152 146.266 108.174 146.266 505.161 -83.9897 98.1437 -95.2667 -1162.51 GPRESSAVG: 2693300 761.133 148.304 112.208 146.479 500.642 -95.2664 94.0055 -107.36 -1157.05 ENERGY: 2693300 6344.3163 12301.7117 4909.8709 229.0978 -113001.3983 1007.6987 2.4726 0.0000 35299.2616 -52906.9687 309.2702 -88206.2303 -52723.3663 309.3672 -12440.2499 -260.4091 455915.6296 35.9346 34.9081 SMD 2693400 -25.2085 -1.18298 -22.4835 0 -0 64.4428 PRESSURE: 2693400 -11846.7 286.315 257.54 286.315 -12128.2 -79.386 251.131 -90.0115 -13614.8 GPRESSURE: 2693400 514.37 125.138 128.79 201.931 188.987 139.621 17.0452 -23.2997 -1478.81 PRESSAVG: 2693400 883.729 106.359 192.471 106.359 385.993 -71.0731 188.677 -83.084 -1250.9 GPRESSAVG: 2693400 892.226 100.777 185.265 102.202 384.581 -68.9195 186.83 -79.822 -1243.44 ENERGY: 2693400 6289.2744 12312.2138 5052.2144 242.8945 -113212.6027 1090.0244 1.6881 0.0000 35268.1665 -52956.1266 308.9977 -88224.2930 -52768.2655 309.6087 -12529.8839 -258.4829 455546.8927 6.2759 11.1207 SMD 2693500 -25.671 -0.875098 -22.1287 0 -0 39.7187 PRESSURE: 2693500 -11267.1 0.299992 491.046 0.299992 -11826 -62.4346 484.305 -72.0443 -13014 GPRESSURE: 2693500 1079.4 118.578 334.543 7.86635 781.712 91.5794 312.737 -1.73467 -917.563 PRESSAVG: 2693500 731.161 101.739 187.328 101.739 447.193 94.6283 182.134 86.1755 -1144.64 GPRESSAVG: 2693500 729.264 103.345 191.684 98.2371 448.475 97.3261 175.264 85.5442 -1152.35 ENERGY: 2693500 6373.0101 12123.4924 4965.4091 238.9668 -112937.1872 977.5763 1.7176 0.0000 35324.7964 -52932.2186 309.4939 -88257.0150 -52742.2613 309.0185 -12035.6927 314.5163 454887.6174 11.2380 8.4623 SMD 2693600 -25.8774 -1.12267 -21.9789 0 -0 29.2416 PRESSURE: 2693600 -11771.7 -37.366 162.556 -37.366 -11596.3 -187.034 157.94 -198.131 -14055.2 GPRESSURE: 2693600 426.938 -73.824 205.716 -39.838 529.779 -204.973 82.5748 -51.8225 -1972.19 PRESSAVG: 2693600 744.065 59.4628 213.732 59.4628 544.423 -52.8967 211.906 -66.7963 -1295.85 GPRESSAVG: 2693600 739.426 56.5325 212.234 59.7516 539.744 -55.3914 220.246 -63.7991 -1290.65 ENERGY: 2693600 6356.4613 12163.1346 4981.8399 250.5404 -113045.0958 868.5799 1.2606 0.0000 35408.3356 -53014.9436 310.2258 -88423.2791 -52829.8614 308.9421 -12474.3902 -338.4913 454383.8113 -2.4529 -3.8251 SMD 2693700 -25.8189 -1.46419 -22.0621 0 -0 34.9577 PRESSURE: 2693700 -11011.2 -77.2814 378.94 -77.2814 -11104.5 -255.612 379.897 -263.59 -13271.5 GPRESSURE: 2693700 1198.19 -93.0266 129.423 -113.436 1069.44 -80.4417 136.493 -79.9627 -1050.11 PRESSAVG: 2693700 741.048 -48.7723 85.496 -48.7723 611.769 23.1655 85.3304 13.746 -1274.86 GPRESSAVG: 2693700 743.864 -47.9172 87.6991 -46.1121 606.705 18.1828 87.5025 21.9643 -1276.67 ENERGY: 2693700 6342.3570 12220.0630 5018.9345 252.3873 -113520.3532 1374.3437 1.0452 0.0000 35365.0170 -52946.2055 309.8463 -88311.2225 -52758.3843 309.5031 -11795.7124 405.8396 454138.0166 25.9861 24.6337 SMD 2693800 -25.4065 -1.25846 -22.2615 0 -0 48.7394 PRESSURE: 2693800 -10872.5 215.214 -138.228 215.214 -12203.7 -458.479 -141.899 -468.765 -13552.6 GPRESSURE: 2693800 812.697 55.1587 -169.328 261.498 85.8028 -187.813 -3.56754 -306.102 -1619.45 PRESSAVG: 2693800 903.185 54.526 137.428 54.526 399.585 -13.7422 131.362 -22.7831 -1241.71 GPRESSAVG: 2693800 892.08 50.4128 134.403 58.9022 404.99 -15.4916 123.624 -29.146 -1240.15 ENERGY: 2693800 6255.1893 12100.3041 5017.4542 268.1200 -112755.4868 939.6766 1.4500 0.0000 35210.6715 -52962.6211 308.4940 -88173.2926 -52780.5129 309.2627 -12209.5881 -240.3172 456607.9306 20.3523 18.9731 SMD 2693900 -25.7392 -1.10436 -22.0368 0 -0 33.06 PRESSURE: 2693900 -10693.1 -83.3748 23.5506 -83.3748 -11450.1 317.824 23.314 314.986 -13417.8 GPRESSURE: 2693900 845.912 -48.779 -16.5374 -242.622 661.743 301.98 1.25687 237.772 -1422.72 PRESSAVG: 2693900 719.141 -47.5842 123.459 -47.5842 423.586 -18.0014 121.302 -24.1279 -1197.96 GPRESSAVG: 2693900 722.84 -33.461 118.135 -55.6547 423.143 -10.5381 134.595 -14.4035 -1200.71 ENERGY: 2693900 6353.7726 12128.2922 5006.0477 241.4709 -112932.0500 1096.5641 1.6669 0.0000 35090.1443 -53014.0912 307.4380 -88104.2355 -52831.3605 308.8487 -11853.6746 28.3127 455894.6005 -18.4114 -18.2423 SMD 2694000 -25.6011 -1.14998 -21.7362 0 -0 12.1015 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2694000 -10711.4 267.297 589.67 267.297 -11936.6 -276.668 595.529 -273.978 -13492.9 GPRESSURE: 2694000 990.596 92.6283 299.769 95.0037 430.067 -119.656 371.857 -51.3432 -1164.89 PRESSAVG: 2694000 852.626 41.1682 81.3547 41.1682 359.112 30.4932 85.1213 29.0446 -1268.26 GPRESSAVG: 2694000 862.256 29.2024 88.7532 42.2732 354.933 22.0341 72.6348 27.7089 -1262.35 TIMING: 2694000 CPU: 62675.5, 0.0230813/step Wall: 62675.5, 0.0230813/step, 21.1963 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2694000 6308.9239 12137.5243 4967.1038 245.0095 -113137.8667 1174.0082 2.1221 0.0000 35251.6944 -53051.4805 308.8534 -88303.1749 -52862.1055 309.0760 -12046.9734 85.2569 455973.7446 -18.8400 -15.0525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2694000 WRITING COORDINATES TO DCD FILE AT STEP 2694000 WRITING COORDINATES TO RESTART FILE AT STEP 2694000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2694000 FINISHED WRITING RESTART VELOCITIES SMD 2694100 -25.8812 -1.42906 -21.6546 0 -0 6.36143 PRESSURE: 2694100 -11366.9 388.106 327.526 388.106 -12154.6 -503.5 324.973 -501.835 -13394.5 GPRESSURE: 2694100 798.198 218.516 233.164 223.529 538.623 -190.725 258.923 -238.033 -1083.95 PRESSAVG: 2694100 747.297 -35.9952 47.5867 -35.9952 465.481 -72.2678 49.4479 -69.7485 -1262.07 GPRESSAVG: 2694100 745.558 -32.5323 43.0577 -41.5364 470.579 -78.1823 52.2226 -74.1272 -1261.04 ENERGY: 2694100 6367.3041 12381.6487 4964.5173 254.0910 -113265.6174 1122.6395 0.6145 0.0000 35156.0044 -53018.7979 308.0150 -88174.8023 -52838.3881 309.0100 -12305.3431 84.2909 455106.6811 -16.4310 -14.9683 SMD 2694200 -26.008 -1.43069 -22.0093 0 -0 30.9407 PRESSURE: 2694200 -11939 44.0363 184.111 44.0363 -12258.1 -142.216 172.247 -149.293 -14008.3 GPRESSURE: 2694200 452.39 -251.901 236.406 44.952 481.104 13.6092 129.143 171.454 -1560.94 PRESSAVG: 2694200 703.712 129.13 201.666 129.13 524.194 -90.428 193.861 -92.35 -1187.66 GPRESSAVG: 2694200 698.829 120.088 212.454 135.186 520.946 -90.3188 201.638 -83.9519 -1191.84 ENERGY: 2694200 6380.6426 12190.6970 4971.2661 252.2145 -113225.6654 1135.9138 0.5015 0.0000 35255.0986 -53039.3315 308.8832 -88294.4300 -52850.2864 308.6103 -12735.1211 -209.1482 455370.9299 13.4140 9.3130 SMD 2694300 -25.9596 -2.22078 -22.0523 0 -0 33.8598 PRESSURE: 2694300 -11859.4 -48.3421 98.704 -48.3421 -11771.9 27.1664 87.4216 15.0703 -13320.9 GPRESSURE: 2694300 673.878 -223.266 99.3466 -9.01056 589.359 157.43 63.0774 92.3888 -1010.3 PRESSAVG: 2694300 703.569 -64.3813 178.513 -64.3813 611.625 -38.1045 169.877 -47.2875 -1273.48 GPRESSAVG: 2694300 707.754 -60.2689 177.058 -68.1671 602.474 -32.1495 161.902 -46.4818 -1273.75 ENERGY: 2694300 6324.3519 12235.4510 4986.0808 261.3500 -113312.1023 1218.2412 1.1029 0.0000 35207.0126 -53078.5119 308.4619 -88285.5245 -52892.5687 308.5435 -12317.4124 84.3132 454740.9461 13.9055 12.1606 SMD 2694400 -25.3232 -2.11035 -22.1874 0 -0 43.1748 PRESSURE: 2694400 -12047 -21.9823 -40.669 -21.9823 -11167.4 -162.192 -58.0389 -163.768 -13109.7 GPRESSURE: 2694400 336.254 -71.1853 118.772 -129.54 536.897 -110.54 -69.3049 -53.9751 -1120.81 PRESSAVG: 2694400 678.395 26.2218 8.07014 26.2218 550.102 -106.007 -5.5591 -112.337 -1286.58 GPRESSAVG: 2694400 675.829 28.8981 14.7302 29.6098 550.275 -107.123 -1.4732 -119.623 -1289.96 ENERGY: 2694400 6329.9302 12270.1416 4972.0139 242.3200 -112929.7288 851.7049 1.2541 0.0000 35170.4636 -53091.9005 308.1417 -88262.3641 -52910.9276 308.5178 -12108.0462 -82.5534 455271.7068 -19.3616 -21.2853 SMD 2694500 -25 -1.32866 -22.6821 0 -0 77.477 PRESSURE: 2694500 -11330.5 -55.123 -448.556 -55.123 -11203.7 89.9341 -473.295 97.6477 -12947.2 GPRESSURE: 2694500 1014.94 -260.698 -152.413 -181.404 612.285 -69.0313 -208.727 96.9533 -801.041 PRESSAVG: 2694500 616.23 -14.8363 -31.8363 -14.8363 418.969 -105.257 -53.284 -101.785 -1101.28 GPRESSAVG: 2694500 609.641 -2.77265 -44.645 -17.2688 420.543 -105.301 -63.1348 -93.5282 -1098.4 ENERGY: 2694500 6347.1789 12206.2442 5002.2828 268.9696 -113143.1343 1118.6529 1.4228 0.0000 35143.2136 -53055.1694 307.9030 -88198.3830 -52874.1827 309.5585 -11827.1324 275.3939 454110.9729 -22.0281 -22.7372 SMD 2694600 -25.0695 -1.29936 -22.8592 0 -0 89.7117 PRESSURE: 2694600 -11722.5 69.3662 -100.338 69.3662 -11280.9 211.737 -117.084 214.65 -12983.7 GPRESSURE: 2694600 426.451 176.968 9.88809 289.205 470.513 124.816 33.7541 81.3405 -1311.15 PRESSAVG: 2694600 526.347 54.814 -1.07813 54.814 437.841 -93.6958 -21.0711 -90.5675 -965.279 GPRESSAVG: 2694600 527.168 42.7413 0.643699 62.1678 444.365 -93.9927 -12.5278 -108.153 -966.379 ENERGY: 2694600 6372.6468 12209.6084 5018.8554 234.0746 -112720.1204 704.3516 1.4025 0.0000 35178.5437 -53000.6374 308.2125 -88179.1811 -52817.8061 308.7663 -11995.7120 -138.0611 454983.6730 -0.3637 1.7180 SMD 2694700 -25.3589 -1.74718 -22.1128 0 -0 37.7842 PRESSURE: 2694700 -11332.3 106.381 -157.634 106.381 -11266 105.73 -164.392 116.28 -13005.9 GPRESSURE: 2694700 787.252 90.962 -99.5271 30.6979 721.963 -74.5804 -84.7219 18.272 -1227.98 PRESSAVG: 2694700 548.688 51.1799 -59.4548 51.1799 601.439 -172.667 -71.6715 -166.085 -1154.31 GPRESSAVG: 2694700 555.361 53.8419 -59.2856 48.999 607.521 -182.054 -68.8765 -164.824 -1159.46 ENERGY: 2694700 6327.2379 12139.8626 4984.3738 261.3060 -113264.7663 1124.0760 1.1934 0.0000 35389.5616 -53037.1549 310.0613 -88426.7165 -52853.1846 308.7984 -11868.0466 93.7437 454787.7560 -1.3954 1.1396 SMD 2694800 -25.6817 -2.32823 -22.1272 0 -0 38.7127 PRESSURE: 2694800 -11583 -82.1287 137.131 -82.1287 -11548.5 -265.513 133.938 -256.905 -13127.7 GPRESSURE: 2694800 786.042 -170.512 84.5271 -259.167 608.627 -92.5058 202.398 -216.557 -1160.79 PRESSAVG: 2694800 591.179 85.7412 71.3849 85.7412 549.817 -61.5868 70.4886 -52.9676 -1043.88 GPRESSAVG: 2694800 587.686 86.7204 66.9514 76.9666 558.621 -39.6279 66.661 -43.8235 -1045.14 ENERGY: 2694800 6389.2977 12231.7369 4970.6186 266.6335 -113328.2719 1186.8197 2.0113 0.0000 35250.0661 -53031.0879 308.8392 -88281.1540 -52841.9147 309.3607 -12086.3991 77.9595 455217.0258 32.3713 33.7225 SMD 2694900 -25.1406 -1.95494 -22.0666 0 -0 34.4331 PRESSURE: 2694900 -12284.7 -63.3416 400.375 -63.3416 -11963.3 -363.542 401.008 -362.158 -13408.3 GPRESSURE: 2694900 26.6202 -103.827 185.313 -165.805 394.62 -225.798 139.148 -108.873 -1598.55 PRESSAVG: 2694900 557.595 37.8575 -52.1265 37.8575 553.619 -45.805 -53.5002 -41.4542 -1131.65 GPRESSAVG: 2694900 559.102 33.4989 -45.9228 56.3758 546.758 -45.8056 -54.4976 -47.6477 -1127.39 ENERGY: 2694900 6532.6935 12422.7329 5010.3493 240.2512 -113214.1920 971.0809 2.2282 0.0000 35124.4084 -52910.4477 307.7382 -88034.8561 -52737.3356 309.3972 -12552.0860 -392.4364 455867.5503 -6.8134 -7.1769 SMD 2695000 -25.144 -1.81984 -22.7412 0 -0 81.232 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2695000 -11712 -65.5139 148.005 -65.5139 -12159.3 -18.9359 136.74 -21.6961 -13162.2 GPRESSURE: 2695000 316.052 -69.4935 29.1306 -228.484 407.979 68.7653 72.251 20.9188 -1291.34 PRESSAVG: 2695000 582.017 85.4872 1.24277 85.4872 554.675 -175.141 -7.79773 -176.043 -1157.8 GPRESSAVG: 2695000 584.886 91.6187 6.91478 68.0701 548.337 -175.18 -10.6811 -182.419 -1149.07 TIMING: 2695000 CPU: 62698.5, 0.0230625/step Wall: 62698.5, 0.0230625/step, 21.1727 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2695000 6302.2968 12261.6668 4997.8193 256.2393 -112981.9675 848.7052 2.0650 0.0000 35352.7792 -52960.3959 309.7391 -88313.1751 -52764.0027 309.1091 -12344.5274 -189.1014 456086.6848 -7.0373 -5.2823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2695000 WRITING COORDINATES TO DCD FILE AT STEP 2695000 WRITING COORDINATES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART VELOCITIES SMD 2695100 -24.8622 -1.0628 -22.9315 0 -0 94.3902 PRESSURE: 2695100 -11904.2 360.114 378.384 360.114 -11972.7 233.05 355.252 243.442 -13141.8 GPRESSURE: 2695100 369.881 410.722 115.006 138.942 492.056 261.224 111.395 141.215 -1139.65 PRESSAVG: 2695100 545.619 5.95029 -44.313 5.95029 470.902 32.2892 -58.9528 34.5504 -977.579 GPRESSAVG: 2695100 546.686 5.34892 -51.1711 5.95814 470.668 19.757 -56.4659 46.7186 -986.298 ENERGY: 2695100 6348.7433 12350.5394 4969.9228 237.5958 -112949.3696 1027.1099 2.4827 0.0000 35070.8605 -52942.1153 307.2691 -88012.9758 -52761.5669 309.1781 -12339.5581 -92.5725 456140.6989 12.9808 10.3519 SMD 2695200 -24.8966 -1.1955 -22.3388 0 -0 53.138 PRESSURE: 2695200 -12128.4 267.01 61.7974 267.01 -12252.2 81.6321 51.9087 90.8623 -13685.9 GPRESSURE: 2695200 217.528 176.762 20.8257 168.613 197.531 -80.4538 -214.354 141.593 -1419.48 PRESSAVG: 2695200 630.188 55.6559 74.6401 55.6559 457.341 -40.9304 56.4766 -31.4127 -1170.32 GPRESSAVG: 2695200 630.75 51.8409 80.6616 68.5097 453.74 -30.6786 52.2102 -45.0817 -1167.79 ENERGY: 2695200 6540.1395 12221.5592 4941.1052 229.7230 -113120.8146 1064.1718 1.7333 0.0000 35246.9720 -52875.4107 308.8120 -88122.3827 -52699.3195 308.4645 -12688.8405 -334.8083 456344.2090 -27.5979 -27.7652 SMD 2695300 -24.8589 -2.04394 -22.3562 0 -0 54.2782 PRESSURE: 2695300 -11458.7 -69.5794 250.203 -69.5794 -11515.9 112.769 242.646 133.095 -13018 GPRESSURE: 2695300 867.779 -51.4887 -15.5105 -39.0532 515.909 119.209 103.491 126.022 -1008.08 PRESSAVG: 2695300 615.567 38.1059 87.2665 38.1059 483.038 -28.233 77.3387 -13.8245 -1118.71 GPRESSAVG: 2695300 615.074 36.832 93.7143 26.1443 478.631 -28.0393 77.4975 -3.14361 -1121.82 ENERGY: 2695300 6421.4139 12205.0400 4992.0124 260.5343 -113101.4126 1179.4911 1.5352 0.0000 35080.0530 -52961.3327 307.3496 -88041.3857 -52775.6893 308.9048 -11997.5469 125.2025 456949.4267 -6.7031 -9.3703 SMD 2695400 -25.1523 -2.19215 -22.6595 0 -0 75.2796 PRESSURE: 2695400 -11180.2 -392.855 315.578 -392.855 -11611 -195.24 299.379 -177.518 -13167.3 GPRESSURE: 2695400 974.387 -122.393 256.61 -187.813 495.098 33.9759 14.9305 -47.9754 -1117.45 PRESSAVG: 2695400 708.738 -11.4918 96.3733 -11.4918 444.272 -102.425 81.9124 -82.6807 -1233.32 GPRESSAVG: 2695400 708.08 -9.43554 89.4633 0.909874 444.686 -106.336 82.384 -86.4815 -1232.48 ENERGY: 2695400 6391.6726 12187.6078 4986.1448 227.8867 -113418.4248 1318.0785 1.5334 0.0000 35290.0016 -53015.4995 309.1890 -88305.5011 -52820.1093 308.5503 -11986.1611 117.3455 455801.4495 -26.7693 -26.5723 SMD 2695500 -25.156 -1.99499 -22.6453 0 -0 74.2254 PRESSURE: 2695500 -11693.4 -5.85723 348.33 -5.85723 -11585.3 -239.198 340.217 -228.915 -13486.2 GPRESSURE: 2695500 626.938 -29.8336 355.653 -117.993 573.031 -204.993 224.503 -54.5145 -1192.48 PRESSAVG: 2695500 705.433 -45.5707 129.084 -45.5707 469.599 -131.858 116.579 -113.038 -1178.97 GPRESSAVG: 2695500 706.117 -48.0819 129.724 -44.51 476.329 -135.678 125.772 -104.738 -1184.91 ENERGY: 2695500 6359.4982 12119.2948 4972.8422 243.5501 -113009.3023 1064.0269 0.5530 0.0000 35188.1471 -53061.3901 308.2967 -88249.5372 -52870.5118 308.8788 -12254.9394 2.4947 456082.4016 -1.3123 -0.8215 SMD 2695600 -25.2046 -1.62527 -22.776 0 -0 83.2366 PRESSURE: 2695600 -10891.9 -107.076 11.8198 -107.076 -11337.5 -90.4113 -1.78977 -80.6252 -13317.4 GPRESSURE: 2695600 1107.12 -102.917 -10.5774 -8.79758 541.203 80.4841 -56.9785 218.399 -1096.18 PRESSAVG: 2695600 639.151 -28.076 41.7198 -28.076 426.056 -17.602 29.4954 -11.0736 -1126.73 GPRESSAVG: 2695600 633.459 -35.0102 43.4608 -38.7898 428.698 -13.4648 28.3522 -27.5851 -1118.59 ENERGY: 2695600 6369.6431 12223.2118 4913.5574 247.2425 -112895.4806 1009.3082 0.7981 0.0000 35087.3975 -53044.3220 307.4140 -88131.7195 -52858.4568 307.9343 -11848.9134 184.0474 456804.1432 -20.5066 -18.8106 SMD 2695700 -25.2625 -2.17828 -22.6669 0 -0 75.5847 PRESSURE: 2695700 -11941.8 -403.523 -134.797 -403.523 -11930.2 212.015 -147.407 213.319 -13474.9 GPRESSURE: 2695700 484.937 -32.7286 37.5124 -95.3688 341.073 244.789 43.2489 137.36 -1454.74 PRESSAVG: 2695700 661.265 -55.5319 100.153 -55.5319 474.844 -9.92339 84.4586 -3.40796 -1081.16 GPRESSAVG: 2695700 660.111 -43.1873 97.9662 -49.8405 476.122 -9.36392 81.5413 1.79029 -1076.09 ENERGY: 2695700 6373.5401 12155.9039 4989.9765 232.9476 -113237.2796 1154.8515 0.4105 0.0000 35225.9669 -53103.6827 308.6280 -88329.6496 -52912.3676 308.7285 -12448.9981 -209.5771 456385.4233 18.3147 20.0464 SMD 2695800 -25.1039 -1.99061 -22.1105 0 -0 36.8618 PRESSURE: 2695800 -11446.7 -375.282 -106.784 -375.282 -11938.7 310.787 -115.965 318.68 -12860.7 GPRESSURE: 2695800 952.046 11.9985 -91.3653 -168.505 539.814 22.336 -115.147 73.8564 -1007.29 PRESSAVG: 2695800 653.708 -12.5106 36.6856 -12.5106 359.946 -7.86352 26.1825 -0.572849 -1067.26 GPRESSAVG: 2695800 663.178 -6.49386 37.142 -18.8923 367.307 -4.99972 20.104 -9.57287 -1079.17 ENERGY: 2695800 6339.8194 12207.0365 4990.3913 263.4547 -113291.4667 1249.7757 0.2915 0.0000 35188.5062 -53052.1914 308.2998 -88240.6976 -52862.6016 309.0309 -12082.0203 161.5233 455677.1302 -17.8686 -16.2266 SMD 2695900 -25.3471 -1.61272 -22.3434 0 -0 52.9742 PRESSURE: 2695900 -11978.2 -120.688 -94.8516 -120.688 -12932.3 240.187 -96.3187 251.104 -13679.6 GPRESSURE: 2695900 77.0211 8.47693 -7.03297 -19.1634 -390.237 247.515 -76.8751 217.754 -1644.87 PRESSAVG: 2695900 717.201 -121.124 34.6055 -121.124 442.237 2.72104 32.3123 11.4606 -1075.47 GPRESSAVG: 2695900 712.487 -118.692 30.3926 -115.037 436.834 -3.29629 37.9702 27.0264 -1068.96 ENERGY: 2695900 6489.5069 12164.6362 4950.2853 242.5990 -112944.6250 880.5718 0.4500 0.0000 35217.5868 -52998.9891 308.5546 -88216.5759 -52813.1958 308.9811 -12863.4006 -652.6939 456097.0409 27.9896 26.7882 SMD 2696000 -25.5069 -1.83367 -22.3997 0 -0 56.8146 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2696000 -11351.4 -493.013 128.468 -493.013 -11962.7 -17.1831 131.28 -8.40138 -13652.3 GPRESSURE: 2696000 727.928 -164.476 77.5912 -223.029 213.374 -153.515 158.6 -40.0066 -1464.76 PRESSAVG: 2696000 718.578 -56.6769 -58.0638 -56.6769 447.961 -106.049 -57.8578 -94.5401 -1170.73 GPRESSAVG: 2696000 703.68 -61.7833 -57.71 -48.9072 439.119 -112.097 -65.2138 -95.392 -1162.52 TIMING: 2696000 CPU: 62721.7, 0.0231383/step Wall: 62721.7, 0.0231383/step, 21.2359 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2696000 6345.8615 12167.5255 4957.6311 247.7134 -113086.0493 1066.0723 0.2842 0.0000 35261.8450 -53039.1163 308.9424 -88300.9613 -52850.5309 308.8378 -12322.1121 -174.4847 456131.3863 -1.3958 -6.5722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2696000 WRITING COORDINATES TO DCD FILE AT STEP 2696000 WRITING COORDINATES TO RESTART FILE AT STEP 2696000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2696000 FINISHED WRITING RESTART VELOCITIES SMD 2696100 -25.8771 -2.02817 -22.3894 0 -0 56.0301 PRESSURE: 2696100 -11386.4 300.128 -392.075 300.128 -11685.7 -174.594 -393.097 -159.01 -13256.6 GPRESSURE: 2696100 721.211 141.121 -93.0683 177.013 481.944 -123.65 -132.476 56.3836 -1274.06 PRESSAVG: 2696100 689.439 -45.0997 -66.8018 -45.0997 477.897 -63.9057 -66.8739 -51.5262 -1162 GPRESSAVG: 2696100 699.367 -56.2014 -65.9232 -49.9618 475.761 -60.6699 -55.8018 -45.0283 -1165.74 ENERGY: 2696100 6324.9019 12344.0761 4941.1774 246.6541 -113217.3183 1035.4955 0.9415 0.0000 35206.5399 -53117.5318 308.4578 -88324.0717 -52927.3437 308.9538 -12109.5819 -23.6347 455703.9051 1.7802 3.1302 SMD 2696200 -25.7374 -2.4559 -22.7286 0 -0 79.5253 PRESSURE: 2696200 -11235.8 -64.9356 -455.772 -64.9356 -11931.9 -82.119 -472.428 -62.9072 -13125.2 GPRESSURE: 2696200 805.188 -47.0608 -72.5822 -230.638 421.313 81.8474 -248.868 136.573 -957.239 PRESSAVG: 2696200 689.274 -22.9189 -15.7712 -22.9189 547.07 -81.438 -26.1419 -69.1136 -1216.39 GPRESSAVG: 2696200 690.518 -19.6559 -22.0896 -27.5436 554.747 -71.9686 -30.2642 -76.7493 -1217.43 ENERGY: 2696200 6254.1544 12148.4152 5007.8046 257.4777 -113259.7516 1102.3228 2.0653 0.0000 35345.7452 -53141.7665 309.6774 -88487.5118 -52948.8515 308.5881 -12097.6169 89.7541 456001.8164 6.6524 9.2779 LDB: ============= START OF LOAD BALANCING ============== 62770.7 LDB: ============== END OF LOAD BALANCING =============== 62770.7 SMD 2696300 -25.7166 -2.52786 -22.4343 0 -0 59.0097 PRESSURE: 2696300 -10952.6 -55.4038 -503.588 -55.4038 -11713.5 -90.0831 -512.7 -76.1686 -13289.3 GPRESSURE: 2696300 1062.08 -47.6882 -96.8008 147.484 669.042 -117.32 -217.091 -135.888 -1071.6 PRESSAVG: 2696300 733.695 -55.1389 -127.393 -55.1389 468.154 48.1623 -140.834 62.7601 -1183.45 GPRESSAVG: 2696300 733.17 -63.597 -114.954 -44.2389 466.656 33.4304 -144.316 63.0245 -1187.56 ENERGY: 2696300 6445.7118 12155.0565 4905.5022 265.6938 -113401.1371 1279.5800 1.4149 0.0000 35302.9438 -53045.2339 309.3024 -88348.1778 -52859.7581 308.9424 -11985.0886 219.8409 455637.3606 6.1321 4.0889 LDB: ============= START OF LOAD BALANCING ============== 62773 LDB: TIME 62773 LOAD: AVG 1.55224 MAX 1.59353 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2678 LDB: TIME 62773 LOAD: AVG 1.55224 MAX 1.59353 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2678 LDB: ============== END OF LOAD BALANCING =============== 62773 SMD 2696400 -25.5713 -2.58589 -22.2811 0 -0 48.2933 PRESSURE: 2696400 -11468.6 -62.1286 -201.668 -62.1286 -11834 -117.142 -212.328 -103.388 -13284.6 GPRESSURE: 2696400 854.639 -165.261 56.5999 -58.8664 603.519 -194.874 -153.32 69.0217 -1179.9 PRESSAVG: 2696400 733.981 -40.8309 -13.5676 -40.8309 615.02 16.6102 -24.1509 31.7901 -1341.83 GPRESSAVG: 2696400 730.044 -40.0828 -13.6482 -51.7394 608.814 18.5291 -27.1504 42.8459 -1335.01 ENERGY: 2696400 6411.3840 12201.5837 5018.3031 244.5978 -113167.6101 1126.2450 1.2620 0.0000 35143.3751 -53020.8594 307.9044 -88164.2345 -52838.0402 309.5040 -12195.7230 92.7525 455572.7939 2.3904 1.2826 SMD 2696500 -25.465 -2.48414 -22.3852 0 -0 55.455 PRESSURE: 2696500 -11879.8 150.226 116.173 150.226 -11971.2 -121.473 108.066 -103.497 -13470.6 GPRESSURE: 2696500 447.334 16.9706 -38.7549 60.9556 235.76 -26.3933 -146.667 -24.9213 -1470.68 PRESSAVG: 2696500 732.128 -42.1782 -127.684 -42.1782 629.56 5.11843 -138.24 20.7872 -1308.32 GPRESSAVG: 2696500 744.558 -34.9004 -126.519 -37.4216 623.281 12.097 -133.775 8.17295 -1310.79 ENERGY: 2696500 6438.7078 12279.8489 4935.2499 239.2204 -113297.3535 1114.7837 0.7413 0.0000 35207.9153 -53080.8860 308.4699 -88288.8014 -52897.1314 309.4806 -12440.4965 -262.5276 455072.3298 17.7897 19.0177 SMD 2696600 -25.4072 -2.13493 -22.3714 0 -0 54.4277 PRESSURE: 2696600 -11479.9 38.3652 206.412 38.3652 -11288.2 -239.866 200.051 -222.479 -12948.1 GPRESSURE: 2696600 825.753 -223.756 134.771 -140.991 749.041 -54.5348 232.422 -188.903 -933.269 PRESSAVG: 2696600 726.034 -76.7496 -37.0773 -76.7496 688.312 -34.1431 -46.6284 -18.3307 -1333.55 GPRESSAVG: 2696600 717.67 -81.5402 -51.8744 -79.5668 695.52 -31.3541 -40.1723 -7.46661 -1328.8 ENERGY: 2696600 6340.8211 12241.4306 4935.2710 233.1795 -113496.9981 1366.6222 1.0715 0.0000 35266.5340 -53112.0681 308.9834 -88378.6022 -52924.1908 309.2445 -11905.4142 213.8417 453995.9341 26.9319 28.1284 SMD 2696700 -25.3902 -1.69439 -22.209 0 -0 43.0779 PRESSURE: 2696700 -11460.4 -133.612 -284.596 -133.612 -11644.6 71.5265 -296.788 86.1487 -13096.5 GPRESSURE: 2696700 817.7 83.1103 -82.3962 -151.139 271.995 -34.0241 -37.6133 -37.2261 -1133.9 PRESSAVG: 2696700 679.997 79.7464 -67.587 79.7464 574.635 -120.276 -77.4939 -103.352 -1208.36 GPRESSAVG: 2696700 680.383 90.3163 -51.0616 83.308 583.73 -123.883 -81.7846 -112.461 -1215.11 ENERGY: 2696700 6342.1123 12229.0822 4935.7099 259.1475 -113496.8147 1302.4608 1.1143 0.0000 35344.1830 -53083.0047 309.6637 -88427.1877 -52897.0449 309.1663 -12067.1263 -14.7335 454921.6772 15.4229 16.3336 SMD 2696800 -25.412 -1.30311 -22.0951 0 -0 35.0925 PRESSURE: 2696800 -12173.9 -113.313 152.731 -113.313 -11240.7 -251.562 138.847 -237.422 -13437.5 GPRESSURE: 2696800 362.365 8.04497 222.517 -40.8927 635.023 -185.343 -48.6593 -169.629 -1479.08 PRESSAVG: 2696800 532.653 -66.4817 -77.721 -66.4817 638.534 -77.9111 -92.9407 -62.3047 -1170.53 GPRESSAVG: 2696800 532.608 -69.4986 -77.6204 -79.5939 638.137 -71.5211 -92.9347 -61.2725 -1170.55 ENERGY: 2696800 6337.5578 12177.7811 4986.5592 254.4851 -113386.5019 1217.0047 1.2520 0.0000 35307.1298 -53104.7322 309.3391 -88411.8621 -52916.8484 309.2524 -12284.0398 -160.5641 455402.8388 0.2193 0.0634 SMD 2696900 -25.1936 -0.958955 -22.1615 0 -0 39.6401 PRESSURE: 2696900 -12701.9 23.2574 -48.7726 23.2574 -11611 -209.154 -58.385 -201.044 -13905.8 GPRESSURE: 2696900 -84.1554 237.249 -16.8868 61.0979 507.14 5.77814 35.2259 -169.216 -1627.33 PRESSAVG: 2696900 470.111 -29.5774 -40.0319 -29.5774 761.725 54.2623 -53.9627 63.4341 -1240.27 GPRESSAVG: 2696900 472.983 -30.0192 -50.6073 -17.064 757.376 54.729 -64.5601 61.1664 -1239.62 ENERGY: 2696900 6433.9563 12228.2893 4965.8826 251.4812 -113151.3570 995.0211 1.0657 0.0000 35170.3912 -53105.2696 308.1411 -88275.6608 -52924.6657 309.1375 -12739.5492 -401.4501 455693.6351 -2.8120 -3.0854 SMD 2697000 -24.9364 -1.10695 -22.5762 0 -0 68.38 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2697000 -11619.4 -8.97895 176.781 -8.97895 -11108.3 -117.114 161.764 -128.284 -13284.6 GPRESSURE: 2697000 709.978 18.697 -3.21562 218.606 1031.05 82.1326 355.827 154.649 -1354.83 PRESSAVG: 2697000 593.879 2.52387 -23.2776 2.52387 706.704 -14.2393 -35.3444 -17.086 -1239.69 GPRESSAVG: 2697000 590.41 10.6763 -21.5974 -8.20054 712.445 -24.3624 -26.0938 -15.2956 -1242.93 TIMING: 2697000 CPU: 62744.8, 0.02308/step Wall: 62744.8, 0.02308/step, 21.1759 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2697000 6433.3075 12180.6297 4997.2777 244.3221 -113478.1047 1218.0896 1.3507 0.0000 35297.2992 -53105.8283 309.2530 -88403.1274 -52927.8225 308.7543 -12004.0793 128.7330 454638.5584 20.2969 19.9733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2697000 WRITING COORDINATES TO DCD FILE AT STEP 2697000 WRITING COORDINATES TO RESTART FILE AT STEP 2697000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2697000 FINISHED WRITING RESTART VELOCITIES SMD 2697100 -25.1981 -1.29177 -22.2235 0 -0 43.8062 PRESSURE: 2697100 -12245.8 -111.366 109.454 -111.366 -11233.1 78.4848 92.1938 74.2885 -13395.6 GPRESSURE: 2697100 464.11 21.7988 171.927 -290.469 819.191 118.105 114.965 -21.3579 -1316.15 PRESSAVG: 2697100 671.665 -17.8984 70.8899 -17.8984 617.782 35.057 54.2188 27.1451 -1289.26 GPRESSAVG: 2697100 665.778 -20.4183 68.6707 -14.6336 612.151 37.0506 54.3667 22.3653 -1288.61 ENERGY: 2697100 6444.4837 12198.0040 4969.2539 251.2193 -113349.5541 1220.2243 1.4929 0.0000 35184.1415 -53080.7346 308.2616 -88264.8761 -52898.1455 309.4111 -12291.5197 -10.9491 455326.3856 0.0611 -3.5617 SMD 2697200 -25.62 -1.63897 -22.6629 0 -0 74.2663 PRESSURE: 2697200 -12488.2 -55.0917 113.792 -55.0917 -11667.6 265.424 102.844 261.311 -13288.1 GPRESSURE: 2697200 376.072 -66.3053 156.093 -152.319 410.049 257.617 215.722 96.4916 -1200.73 PRESSAVG: 2697200 532.883 30.3541 -13.2465 30.3541 644.418 67.0838 -28.9441 63.8215 -1228.93 GPRESSAVG: 2697200 544.128 34.4027 -15.0065 26.2134 645.769 63.2851 -29.9494 64.1812 -1230.18 ENERGY: 2697200 6432.8908 12199.4707 4995.6590 257.2333 -113059.6549 1024.0231 1.5915 0.0000 35039.0841 -53109.7025 306.9907 -88148.7866 -52932.8437 308.8473 -12481.2958 -138.2026 456788.4820 -17.2105 -13.4269 SMD 2697300 -25.4699 -1.48733 -22.0505 0 -0 31.6473 PRESSURE: 2697300 -11743.3 23.957 -257.986 23.957 -11268.7 27.0529 -271.302 23.7986 -13092.9 GPRESSURE: 2697300 607.569 316.396 -309.252 176.383 982.063 -183.561 -64.8006 -224.699 -1039.01 PRESSAVG: 2697300 527.23 4.84217 -15.6413 4.84217 679.339 112.733 -27.2328 108.349 -1110.43 GPRESSAVG: 2697300 519.245 -13.5264 -10.8986 11.204 675.868 118.094 -20.6232 105.787 -1100.54 ENERGY: 2697300 6498.7122 12200.7649 4998.4786 259.4471 -113619.5503 1397.9088 1.3660 0.0000 35098.4480 -53164.4246 307.5108 -88262.8725 -52990.6823 309.1692 -12034.9914 183.5403 455427.6275 32.0450 31.5251 SMD 2697400 -25.0317 -1.74504 -22.2369 0 -0 44.5295 PRESSURE: 2697400 -11412.1 -469.141 -88.2149 -469.141 -12184.9 183.37 -116.117 183.082 -13103.4 GPRESSURE: 2697400 802.747 -42.7266 -147.8 -199.138 446.674 10.367 -68.5976 106.527 -973.772 PRESSAVG: 2697400 616.707 39.8937 -103.564 39.8937 507.224 -1.41494 -121.836 -4.58062 -1148.09 GPRESSAVG: 2697400 611.381 44.7153 -104.778 35.0981 517.434 -7.65293 -124.028 -0.734428 -1156.71 ENERGY: 2697400 6411.4677 12297.5425 5005.8361 268.6977 -113454.3811 1238.0369 1.4617 0.0000 35074.4163 -53156.9221 307.3002 -88231.3384 -52970.1083 309.0159 -12233.4678 91.8829 455346.8434 -8.0526 -9.2986 SMD 2697500 -25.4159 -1.52852 -22.3466 0 -0 52.0805 PRESSURE: 2697500 -11130 51.7357 -333.246 51.7357 -11743.4 -247.237 -372.401 -249.413 -13426.4 GPRESSURE: 2697500 890.06 -8.34263 45.895 -167.493 642.03 -238.192 -243.673 -322.744 -1177.02 PRESSAVG: 2697500 603.447 38.1043 -34.0022 38.1043 451.222 6.46151 -64.8726 5.67006 -1085.03 GPRESSAVG: 2697500 606.435 39.6586 -38.279 41.3898 448.287 10.2262 -78.1804 14.8953 -1083.81 ENERGY: 2697500 6349.3951 12212.2102 4999.5730 262.5221 -113445.8237 1219.2582 2.3978 0.0000 35236.7054 -53163.7618 308.7221 -88400.4672 -52973.5395 308.8886 -12099.8893 118.3567 456335.2685 -10.1214 -9.6970 SMD 2697600 -25.3729 -1.27691 -21.8415 0 -0 16.9156 PRESSURE: 2697600 -11935.5 341.748 -64.0008 341.748 -11697.3 553.151 -108.642 557.504 -13146.8 GPRESSURE: 2697600 294.373 261.754 19.5253 200.633 354.854 305.987 15.7276 196.894 -1326.27 PRESSAVG: 2697600 645.154 33.1511 -41.945 33.1511 534.826 78.9322 -85.9844 81.5174 -1073.02 GPRESSAVG: 2697600 652.742 35.3023 -35.1449 32.8738 527.963 86.0587 -77.0295 72.3468 -1082.97 ENERGY: 2697600 6419.2859 12241.4097 4948.2360 270.0894 -113194.9975 1109.3969 3.4321 0.0000 34987.7855 -53215.3620 306.5412 -88203.1475 -53025.9994 308.6378 -12259.8798 -225.6822 456656.4921 35.6527 32.5773 SMD 2697700 -25.5882 -1.30249 -21.9524 0 -0 24.5548 PRESSURE: 2697700 -11384.1 108.961 -21.303 108.961 -11988.1 -87.8741 -57.4978 -85.109 -13463.1 GPRESSURE: 2697700 620.59 0.386688 -121.566 -52.8417 355.144 -96.3265 -188.12 152.841 -1385.54 PRESSAVG: 2697700 550.393 116.028 -113.51 116.028 540.489 69.8336 -155.802 73.9146 -1044.97 GPRESSAVG: 2697700 542.639 117.726 -115.961 113.986 541.008 75.8305 -146.363 70.683 -1037.31 ENERGY: 2697700 6282.5935 12392.1225 5033.9292 249.4904 -113210.9715 977.9662 2.5931 0.0000 35047.5233 -53224.7532 307.0646 -88272.2765 -53029.0511 308.5657 -12278.4439 -136.6038 456575.8099 15.3036 15.4448 SMD 2697800 -25.543 -1.57304 -22.3466 0 -0 51.8728 PRESSURE: 2697800 -11567.6 186.906 40.5199 186.906 -11083.3 -380.898 -8.99926 -376.7 -13115.7 GPRESSURE: 2697800 885.741 -59.1341 -64.0427 83.3874 1102.11 -139.072 3.05685 -22.4444 -1065.36 PRESSAVG: 2697800 499.979 76.6652 3.9102 76.6652 549.556 3.01874 -40.2033 6.16791 -1010 GPRESSAVG: 2697800 506.779 76.7908 3.59382 74.9915 554.805 -6.68002 -40.793 20.4677 -1011.93 ENERGY: 2697800 6383.4893 12266.0813 4997.9375 258.3438 -113500.1790 1297.2966 3.8612 0.0000 35074.3473 -53218.8219 307.2996 -88293.1691 -53038.7274 308.7300 -11922.1963 307.4947 455290.0662 13.1780 16.5501 SMD 2697900 -25.2251 -1.49523 -22.4399 0 -0 58.2876 PRESSURE: 2697900 -11031.9 264.297 463.936 264.297 -11199.5 -122.889 426.962 -121.243 -13168.8 GPRESSURE: 2697900 864.288 189.807 321.034 76.0411 904.475 4.67816 175.829 -8.17395 -1134.8 PRESSAVG: 2697900 631.425 -23.0593 34.8032 -23.0593 519.125 21.9686 -6.77569 26.1732 -1177.75 GPRESSAVG: 2697900 628.163 -17.9338 34.4665 -32.5518 523.719 25.2325 -9.90371 18.7129 -1182.8 ENERGY: 2697900 6304.3633 12219.4154 5042.6703 264.4708 -113509.2893 1289.5727 2.0509 0.0000 35098.5439 -53288.2020 307.5116 -88386.7459 -53103.8828 308.1258 -11800.0814 211.3205 455750.0505 -9.0667 -10.3051 SMD 2698000 -24.7616 -1.62176 -22.5809 0 -0 68.0143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2698000 -11336.4 572.515 185.563 572.515 -11315.4 -39.954 160.243 -36.8827 -12619 GPRESSURE: 2698000 994.786 357.374 71.8675 137.899 972.813 37.1411 90.6348 -32.5846 -868.509 PRESSAVG: 2698000 551.147 62.5941 174.217 62.5941 569.656 -3.92346 142.813 -0.279169 -1172.95 GPRESSAVG: 2698000 546.188 55.6303 178.007 79.9022 570.07 -3.676 130.672 -0.866692 -1174.91 TIMING: 2698000 CPU: 62767.8, 0.0230393/step Wall: 62767.8, 0.0230393/step, 21.1322 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2698000 6384.0979 12180.5360 5003.2552 238.4780 -113556.8342 1393.0854 1.5583 0.0000 35067.5095 -53288.3138 307.2397 -88355.8233 -53109.9652 308.1618 -11756.9601 366.3633 455150.8203 -17.3819 -19.5493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2698000 WRITING COORDINATES TO DCD FILE AT STEP 2698000 WRITING COORDINATES TO RESTART FILE AT STEP 2698000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2698000 FINISHED WRITING RESTART VELOCITIES SMD 2698100 -24.5529 -1.34677 -22.7667 0 -0 80.8504 PRESSURE: 2698100 -12047.6 227.483 221.313 227.483 -11235.4 -34.7024 195.585 -30.5899 -13600.5 GPRESSURE: 2698100 488.1 7.47478 219.793 180.811 940.798 70.0493 129.273 -13.4955 -1482.6 PRESSAVG: 2698100 618.465 161.645 116.202 161.645 545.072 -47.7072 91.6499 -41.3316 -1200.22 GPRESSAVG: 2698100 623.954 157.879 115.795 163.695 542.361 -54.654 97.3771 -38.755 -1196.44 ENERGY: 2698100 6400.0914 12302.2804 5022.0337 233.8112 -113445.3044 1317.0661 1.0290 0.0000 34887.9373 -53281.0552 305.6664 -88168.9926 -53103.4668 307.9754 -12294.5053 -17.9002 455580.8175 -12.2286 -10.0433 SMD 2698200 -24.7975 -1.4286 -22.8702 0 -0 87.9764 PRESSURE: 2698200 -11655.3 311.319 -132.738 311.319 -12472.1 -127.943 -170.968 -120.807 -13500.3 GPRESSURE: 2698200 286.783 306.767 -96.3283 299.384 -82.9141 -17.8366 -164.239 76.9573 -1556.86 PRESSAVG: 2698200 630.77 64.9765 63.9678 64.9765 454.57 29.7205 33.2998 35.4021 -1169.97 GPRESSAVG: 2698200 633.745 75.8686 71.4541 62.7941 452.954 28.8374 26.1098 37.685 -1170.28 ENERGY: 2698200 6333.7451 12268.3159 5016.6162 263.1566 -113186.2515 973.4573 2.2951 0.0000 35063.6857 -53264.9796 307.2062 -88328.6652 -53074.7896 307.9743 -12542.5615 -450.9985 457549.4743 -28.2083 -27.8616 SMD 2698300 -24.853 -0.76748 -22.5804 0 -0 67.7684 PRESSURE: 2698300 -11390.2 -7.01922 -116.898 -7.01922 -12602.3 -147.222 -143.069 -147.514 -13265.8 GPRESSURE: 2698300 672.142 -2.22844 -155.819 44.9817 100.763 36.6245 187.696 103.223 -1298.07 PRESSAVG: 2698300 630.369 31.8468 149.141 31.8468 417.557 -29.171 112.058 -25.0888 -1045.13 GPRESSAVG: 2698300 631.951 23.4524 135.711 39.0158 420.036 -24.8987 125.103 -19.8467 -1046.61 ENERGY: 2698300 6315.7573 12103.9102 5034.1900 237.3076 -113390.9996 1190.7984 1.4595 0.0000 35274.8433 -53232.7333 309.0562 -88507.5766 -53044.2241 307.6969 -12419.4212 -175.0555 456527.0010 0.9313 1.7916 SMD 2698400 -24.8249 -0.873983 -22.0784 0 -0 32.821 PRESSURE: 2698400 -11816.5 202.023 239.963 202.023 -12397.4 -437.492 227.098 -440.36 -12845.4 GPRESSURE: 2698400 597.267 118.506 203.012 53.1716 167.562 -190.796 158.606 -256.489 -971.97 PRESSAVG: 2698400 675.655 51.7305 188.875 51.7305 310.163 0.789891 174.124 -0.0878503 -1103.17 GPRESSAVG: 2698400 672.406 53.9617 187.911 49.8066 311.657 -4.37009 174.545 -6.55765 -1097.96 ENERGY: 2698400 6255.6569 12231.9229 5022.5982 242.1419 -113484.1910 1146.6522 1.1214 0.0000 35226.7402 -53357.3575 308.6348 -88584.0977 -53165.7155 307.4603 -12353.0927 -69.0469 455807.7671 -39.1181 -37.9647 SMD 2698500 -25.055 -0.853267 -21.9013 0 -0 20.4469 PRESSURE: 2698500 -11539.8 77.3767 386.475 77.3767 -11647.1 -334.475 369.744 -336.84 -13023 GPRESSURE: 2698500 589.346 56.4635 202.334 -34.7842 787.645 -145.413 195.214 -235.958 -1023.16 PRESSAVG: 2698500 723.231 74.549 125.126 74.549 445.142 0.255733 109.532 -1.75116 -1040.9 GPRESSAVG: 2698500 725.632 69.7508 131.47 64.3519 434.793 17.09 97.9233 -16.6529 -1047.91 ENERGY: 2698500 6345.7618 12288.5769 4991.8486 245.9900 -113517.6654 1238.2287 0.8134 0.0000 35059.2059 -53347.2399 307.1670 -88406.4459 -53160.9479 308.3552 -12069.9884 117.9449 455261.2385 42.4910 37.5068 SMD 2698600 -25.3877 -1.06355 -21.6458 0 -0 2.62702 PRESSURE: 2698600 -11119.1 30.2029 55.2677 30.2029 -11741.4 27.5461 40.3862 21.0257 -13040.4 GPRESSURE: 2698600 744.825 27.2059 157.112 56.698 493.406 122.213 -158.24 96.4787 -1059.61 PRESSAVG: 2698600 636.369 101.714 117.85 101.714 459.545 -45.4793 101.453 -49.183 -1109.96 GPRESSAVG: 2698600 629.444 103.407 103.18 96.179 463.124 -52.8486 105.903 -39.9236 -1105.31 ENERGY: 2698600 6378.3788 12220.8811 5016.2204 256.6506 -113497.0568 1141.9857 1.9799 0.0000 35108.7286 -53372.2316 307.6008 -88480.9602 -53183.1901 307.7040 -11966.9725 59.5397 456157.2950 -4.6808 -4.2486 SMD 2698700 -25.5312 -1.39403 -22.0779 0 -0 32.579 PRESSURE: 2698700 -12056.7 462.604 237.629 462.604 -11296.6 -191.486 223.416 -207.55 -13404.4 GPRESSURE: 2698700 406.981 291.395 157.49 285.885 898.785 -255.153 244.1 -207.543 -1311.36 PRESSAVG: 2698700 629.036 92.9889 50.7352 92.9889 520.991 -71.1143 35.8494 -81.0255 -1239.66 GPRESSAVG: 2698700 631.325 86.3298 63.9657 104.51 527.953 -72.5284 34.6093 -74.8285 -1245.52 ENERGY: 2698700 6345.6092 12196.9304 5020.6598 263.7696 -113743.7894 1326.7805 1.3083 0.0000 35145.4414 -53443.2902 307.9225 -88588.7316 -53260.9130 308.3391 -12252.5867 -1.8644 453646.3961 -29.8790 -28.7466 SMD 2698800 -25.6957 -1.63248 -21.9373 0 -0 22.743 PRESSURE: 2698800 -11498 -46.1731 324.714 -46.1731 -11300.6 122.382 317.691 110.007 -12898.3 GPRESSURE: 2698800 573.747 -106.682 298.764 -144.275 446.228 76.3063 259.793 113.422 -1053.93 PRESSAVG: 2698800 602.673 56.5613 87.6568 56.5613 579.593 -38.4287 80.2517 -53.7738 -1113.66 GPRESSAVG: 2698800 610.402 64.2606 89.4085 53.7265 570.807 -40.9359 86.647 -61.0737 -1109.61 ENERGY: 2698800 6420.9846 12248.2767 5049.6305 238.3163 -113461.7018 1053.3554 1.5978 0.0000 35031.2895 -53418.2510 306.9224 -88449.5405 -53234.0797 308.2524 -11898.9609 -11.3198 455039.3885 22.8679 23.8655 SMD 2698900 -25.4937 -1.49428 -21.4004 0 0 -14.6341 PRESSURE: 2698900 -11810.1 -236.547 304.855 -236.547 -12305.7 215.958 296.578 203.777 -13046.2 GPRESSURE: 2698900 767.941 -61.9469 332.208 -214.555 167.79 272.049 20.3527 263.291 -831.923 PRESSAVG: 2698900 560.851 89.6042 141.793 89.6042 472.829 26.1047 130.095 10.7694 -1032.73 GPRESSAVG: 2698900 560.572 84.4348 146.44 80.0481 476.27 20.6688 121.739 22.6366 -1035.07 ENERGY: 2698900 6351.8976 12172.2144 5024.8357 250.9466 -113561.1738 1207.5145 0.8815 0.0000 35120.8967 -53431.9870 307.7075 -88552.8837 -53247.8511 307.9335 -12387.3469 34.6026 454985.0403 0.3159 0.5923 SMD 2699000 -25.6992 -1.52792 -21.6625 0 -0 3.50763 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2699000 WRITING COORDINATES TO RESTART FILE AT STEP 2699000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2699000 -11581.7 -136.981 51.0655 -136.981 -11735.9 225.442 42.908 212.914 -12758.2 GPRESSURE: 2699000 1000.22 3.92252 -12.0169 -159.721 696.794 115.001 15.759 152.406 -732.324 PRESSAVG: 2699000 559.11 -96.7058 129.088 -96.7058 461.716 47.6188 123.869 33.0524 -1156.71 GPRESSAVG: 2699000 562.623 -94.5711 118.647 -87.9177 469.135 48.0564 125.739 22.196 -1152.84 TIMING: 2699000 CPU: 62791.2, 0.0233736/step Wall: 62791.2, 0.0233736/step, 21.4323 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2699000 6360.2974 12144.4223 4978.9110 256.2125 -113627.5166 1310.4620 0.9925 0.0000 35139.6401 -53436.5788 307.8717 -88576.2189 -53245.7947 308.5721 -12025.2861 321.5637 454581.7143 -45.2954 -40.3609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2699000 WRITING VELOCITIES TO RESTART FILE AT STEP 2699000 FINISHED WRITING RESTART VELOCITIES SMD 2699100 -25.8717 -1.75944 -21.9814 0 -0 25.5987 PRESSURE: 2699100 -12059.9 -148.701 7.63225 -148.701 -12277.3 -443.773 -10.8221 -466.27 -13026.6 GPRESSURE: 2699100 415.803 -277.509 66.6256 -157.817 191.658 -258.871 -22.3168 -274.874 -1175.21 PRESSAVG: 2699100 639.334 -13.4657 5.61766 -13.4657 503.667 60.4317 -7.10576 42.2381 -1098.16 GPRESSAVG: 2699100 634.961 -7.34684 6.31485 -20.006 501.117 71.4749 -10.4632 51.4302 -1099.53 ENERGY: 2699100 6455.1608 12150.7220 5061.7392 266.2069 -113721.4185 1333.4033 2.1162 0.0000 35060.9517 -53391.1183 307.1823 -88452.0700 -53215.9386 308.1814 -12454.6169 -189.2492 453873.3916 14.9456 12.1833 SMD 2699200 -25.661 -1.72232 -22.0656 0 -0 31.3766 PRESSURE: 2699200 -12123.9 124.891 -416.806 124.891 -12401 108.988 -431.242 95.2031 -13499.2 GPRESSURE: 2699200 462.749 1.64731 -182.639 -137.257 433.365 222.059 -308.119 10.6549 -1225.15 PRESSAVG: 2699200 653.188 -77.0788 36.3794 -77.0788 513.15 17.3501 24.9051 0.923045 -1105.07 GPRESSAVG: 2699200 643.115 -90.9359 42.4097 -79.4028 518.792 13.6842 25.786 -0.419914 -1110.58 ENERGY: 2699200 6376.3815 12323.9954 5002.3233 247.6725 -113461.8017 1147.2194 1.4152 0.0000 35031.6085 -53331.1861 306.9252 -88362.7945 -53150.4930 308.2195 -12674.6835 -109.6776 455351.6127 20.4211 17.1084 SMD 2699300 -25.2418 -1.6774 -22.1879 0 -0 39.8049 PRESSURE: 2699300 -11833.2 -123.951 335.95 -123.951 -11942.4 66.6601 324.285 63.3492 -13619 GPRESSURE: 2699300 372.086 -110.858 150.018 -220.299 424.071 -27.8734 284.396 -87.9339 -1747.8 PRESSAVG: 2699300 670.235 -31.3828 69.4892 -31.3828 542.259 51.9961 58.4966 38.7356 -1128.82 GPRESSAVG: 2699300 671.437 -38.0128 74.9015 -19.4286 536.938 50.0743 57.7058 32.1355 -1131.79 ENERGY: 2699300 6372.4730 12206.8290 5029.1331 251.7646 -113239.2602 1018.3131 1.3357 0.0000 35054.5225 -53304.8892 307.1259 -88359.4117 -53119.0421 307.9334 -12464.8915 -317.2133 456202.5077 27.8929 25.5293 SMD 2699400 -25.3154 -1.834 -22.4607 0 -0 58.6909 PRESSURE: 2699400 -10791.6 61.9504 -242.929 61.9504 -11175.3 350.33 -250.323 348.08 -12611.1 GPRESSURE: 2699400 1125.17 58.73 -119.91 28.0639 1045.99 341.997 -176.397 295.327 -668.795 PRESSAVG: 2699400 550.039 -85.9926 75.6784 -85.9926 513.731 107.847 61.1279 107.28 -1031.38 GPRESSAVG: 2699400 543.608 -72.8067 69.696 -94.4083 504.085 112.868 74.3854 96.727 -1026.57 ENERGY: 2699400 6341.4643 12223.4105 4996.9064 226.4869 -113692.0095 1424.9884 0.6971 0.0000 35145.2105 -53332.8453 307.9205 -88478.0558 -53142.5071 308.1730 -11525.9818 500.7870 454120.3288 10.7968 7.0394 SMD 2699500 -25.3242 -1.58945 -22.5147 0 -0 62.3723 PRESSURE: 2699500 -11391.9 -194.442 121.264 -194.442 -11553.5 237.89 114.351 228.627 -13302.4 GPRESSURE: 2699500 730.275 -221.797 99.4445 -247.7 644.627 124.528 106.619 117.944 -1211.28 PRESSAVG: 2699500 601.739 -75.3355 -30.5055 -75.3355 539.331 83.7391 -35.7742 77.5641 -1193.84 GPRESSAVG: 2699500 605 -67.6649 -32.59 -75.7562 551.904 77.2534 -38.7719 87.0761 -1193.64 ENERGY: 2699500 6342.2578 12284.8883 5017.0132 233.8827 -113410.3435 1063.0914 0.7544 0.0000 35090.0718 -53378.3840 307.4374 -88468.4559 -53200.9178 308.5496 -12082.5618 54.5419 455371.5331 -17.5906 -12.2443 SMD 2699600 -25.4227 -1.36464 -22.3976 0 -0 54.1678 PRESSURE: 2699600 -11592.5 258.571 246.764 258.571 -11237.2 177.956 241.382 163.516 -13326.9 GPRESSURE: 2699600 586.27 159.587 47.8091 239.893 814.088 339.438 122.22 148.581 -1276.17 PRESSAVG: 2699600 573.787 -111.421 51.7827 -111.421 651.18 19.1266 44.6491 6.7547 -1201.1 GPRESSAVG: 2699600 577.61 -119.053 45.4343 -102.455 648.794 31.5474 38.9081 -4.95201 -1196.72 ENERGY: 2699600 6333.3046 12211.4780 4963.1249 241.4475 -113609.8529 1135.3870 0.9023 0.0000 35441.2106 -53282.9979 310.5138 -88724.2086 -53091.3783 308.8940 -12052.1863 41.3962 454705.5189 7.9542 9.8959 SMD 2699700 -25.2897 -1.12031 -22.7689 0 -0 79.8915 PRESSURE: 2699700 -11408.7 -220.123 -146.105 -220.123 -11980.7 -134.968 -146.461 -151.937 -13846.5 GPRESSURE: 2699700 644.045 -49.1717 -154.918 -32.7989 61.7446 -33.6176 -112.816 -47.2083 -1580.61 PRESSAVG: 2699700 657.257 -104.845 60.1349 -104.845 719.619 3.8605 54.6761 -12.5248 -1279.1 GPRESSAVG: 2699700 658.927 -109.845 62.8088 -97.3632 715.003 3.87383 45.6545 0.786409 -1277.49 ENERGY: 2699700 6305.8785 12200.2318 5039.3529 237.6530 -113389.3883 1062.9667 1.1489 0.0000 35224.8749 -53317.2816 308.6184 -88542.1565 -53127.1294 309.5681 -12411.9698 -291.6050 455383.7486 32.5930 32.1480 SMD 2699800 -25.149 -1.00086 -22.7041 0 -0 75.3241 PRESSURE: 2699800 -11805.7 -170.426 141.629 -170.426 -11626.3 -59.5608 138.585 -80.2775 -13403.2 GPRESSURE: 2699800 287.331 -216.977 94.9519 -245.723 421.165 -108.011 191.132 78.9494 -1263 PRESSAVG: 2699800 683.38 7.61483 -35.3666 7.61483 581.895 -53.9347 -42.1153 -72.3051 -1294 GPRESSAVG: 2699800 689.006 11.1372 -33.5233 -0.0341166 583.182 -73.9834 -29.2023 -65.4947 -1294.87 ENERGY: 2699800 6397.9764 12276.3281 5003.9100 238.8220 -113497.6860 1217.8902 1.5434 0.0000 35169.0089 -53192.2070 308.1290 -88361.2159 -53011.4748 309.1702 -12278.4081 -184.8335 455604.0421 -9.5746 -7.5606 SMD 2699900 -25.1477 -1.19725 -22.6621 0 -0 72.3317 PRESSURE: 2699900 -11060.3 -554.814 475.999 -554.814 -10945.1 -8.63166 478.831 -23.8685 -13213.3 GPRESSURE: 2699900 944.984 -505.689 102.1 -290.638 1165.21 -65.5174 108.814 8.50052 -1001.31 PRESSAVG: 2699900 708.285 -115.718 78.5533 -115.718 640.62 -97.2746 83.012 -114.688 -1309.31 GPRESSAVG: 2699900 700.708 -115.991 68.3201 -109.251 639.856 -86.847 71.7645 -112.075 -1308.17 ENERGY: 2699900 6412.6672 12192.3748 5013.2801 264.6021 -113719.1964 1314.9968 1.1215 0.0000 35320.4823 -53199.6715 309.4561 -88520.1539 -53016.3701 309.4884 -11739.5333 369.6288 454310.3537 13.1986 10.7979 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2700000 -25.0211 -1.44259 -23.0194 0 -0 97.0877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2700000 -11923 153.343 255.197 153.343 -11991.1 -83.0179 255.918 -94.6919 -14077.6 GPRESSURE: 2700000 603.683 3.95019 215.076 82.2302 281.189 -203.28 243.733 -152.027 -1706.55 PRESSAVG: 2700000 594.956 40.8566 22.3632 40.8566 640.662 42.4012 23.7655 29.7371 -1265.64 GPRESSAVG: 2700000 595.435 43.7145 36.1103 27.8964 646.237 39.1901 30.3865 22.0186 -1276.7 TIMING: 2700000 CPU: 62814.3, 0.0231278/step Wall: 62814.3, 0.0231278/step, 21.2005 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700000 6271.6231 12232.2507 5014.7304 238.4399 -113571.1594 1234.2059 0.7832 0.0000 35304.2707 -53274.8555 309.3141 -88579.1262 -53079.8090 309.1654 -12663.8812 -273.8920 455595.8701 -10.0077 -11.6773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700000 WRITING COORDINATES TO DCD FILE AT STEP 2700000 WRITING COORDINATES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART VELOCITIES SMD 2700100 -24.9306 -1.63062 -22.8801 0 -0 87.3391 PRESSURE: 2700100 -11905.4 19.7188 48.2744 19.7188 -11817.9 -243.238 49.4508 -258.266 -13101.6 GPRESSURE: 2700100 688.565 -13.0592 123.254 -95.3837 763.152 -92.8139 207.678 -60.9078 -1037.12 PRESSAVG: 2700100 623.277 -34.434 -34.054 -34.434 628.959 3.03382 -30.8255 -9.30854 -1248.9 GPRESSAVG: 2700100 631.994 -24.7563 -38.8041 -32.9729 620.344 20.514 -25.6739 -18.0262 -1235.75 ENERGY: 2700100 6429.6408 12221.2627 4986.7244 235.9485 -113466.8293 1273.5479 1.4025 0.0000 35187.0853 -53131.2171 308.2874 -88318.3024 -52941.2215 308.6537 -12274.9356 138.1991 455761.6262 1.1121 5.5283 SMD 2700200 -25.1474 -1.67092 -23.0969 0 -0 102.337 PRESSURE: 2700200 -11604.2 -34.4132 16.5706 -34.4132 -11765.2 -70.9396 19.8051 -86.32 -13573.7 GPRESSURE: 2700200 754.476 -184.542 187.964 -301.308 591.631 -115.964 150.931 -136.829 -1588.66 PRESSAVG: 2700200 652.963 -92.2925 21.1746 -92.2925 636.019 -16.6203 21.6006 -33.6834 -1267.32 GPRESSAVG: 2700200 643.641 -100.722 21.6837 -93.7388 641.131 -27.3284 9.07463 -32.8557 -1280.05 ENERGY: 2700200 6328.3893 12325.4797 5019.6374 230.8421 -113265.4459 1109.0641 1.6492 0.0000 35135.1602 -53115.2240 307.8324 -88250.3842 -52929.4932 308.6185 -12314.3767 -80.8505 456373.0972 7.2211 1.5733 LDB: ============= START OF LOAD BALANCING ============== 62863.3 LDB: ============== END OF LOAD BALANCING =============== 62863.3 SMD 2700300 -25.0239 -1.4008 -22.803 0 -0 81.8454 PRESSURE: 2700300 -11247.5 226.167 -356.444 226.167 -12178.6 -17.8071 -361.238 -33.2072 -13575.5 GPRESSURE: 2700300 879.462 119.814 -53.7462 222.183 282.33 -7.28331 -87.0121 -166.462 -1202.98 PRESSAVG: 2700300 754.128 -106.886 -46.7993 -106.886 497.527 34.7532 -47.289 20.8987 -1245.22 GPRESSAVG: 2700300 744.903 -105.005 -43.9703 -98.8074 490.472 35.8472 -52.0505 28.173 -1233.8 ENERGY: 2700300 6515.6745 12279.6482 5053.8071 263.5200 -113379.3469 991.7126 1.2766 0.0000 35233.5603 -53040.1475 308.6945 -88273.7079 -52851.1939 309.0169 -12333.8653 -13.7303 455501.7914 2.1445 0.5234 LDB: ============= START OF LOAD BALANCING ============== 62865.6 LDB: TIME 62865.6 LOAD: AVG 1.54713 MAX 1.58713 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2646 LDB: TIME 62865.6 LOAD: AVG 1.54713 MAX 1.58713 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2646 LDB: ============== END OF LOAD BALANCING =============== 62865.6 SMD 2700400 -24.9873 -1.51257 -22.786 0 -0 80.5931 PRESSURE: 2700400 -10869.8 -88.0718 -161.667 -88.0718 -11462.7 53.7073 -181.533 51.671 -13141.5 GPRESSURE: 2700400 993.961 -29.0132 88.1872 -136.905 616.99 160.491 -6.14684 -20.259 -1105.41 PRESSAVG: 2700400 735.295 -43.7748 -80.3979 -43.7748 475.724 129.983 -95.8015 126.011 -1195.08 GPRESSAVG: 2700400 735.366 -50.7872 -91.1603 -44.585 472.704 134.117 -74.6376 133.596 -1197.95 ENERGY: 2700400 6279.6092 12293.1925 5044.9082 256.5274 -113456.4508 1281.3279 1.4783 0.0000 35284.9478 -53014.4595 309.1448 -88299.4073 -52822.1528 308.8980 -11824.6560 168.5139 454988.8795 5.3146 3.3722 SMD 2700500 -25.0147 -1.52984 -22.794 0 -0 81.0842 PRESSURE: 2700500 -11397.8 -298.699 173.964 -298.699 -11678.9 133.731 151.573 121.847 -12980.2 GPRESSURE: 2700500 988.708 -212.647 353.853 -290.583 566.756 107.589 202.545 27.1128 -1137.3 PRESSAVG: 2700500 705.52 -116.257 1.50753 -116.257 529.349 64.8579 -17.0098 60.0461 -1304.6 GPRESSAVG: 2700500 718.183 -106.919 11.3416 -121.227 530.083 59.0975 -23.7686 52.2588 -1306.77 ENERGY: 2700500 6373.8536 12158.4232 5033.0667 249.8918 -113579.2870 1307.3841 1.9699 0.0000 35457.8729 -52996.8249 310.6598 -88454.6977 -52813.6364 310.0335 -12018.9672 139.3877 454133.4017 -23.2434 -19.5028 SMD 2700600 -25.141 -1.26663 -22.7284 0 -0 76.4569 PRESSURE: 2700600 -11761.2 -357.921 -184.145 -357.921 -11502.8 -0.0850514 -216.344 -22.4709 -13369.5 GPRESSURE: 2700600 649.031 -170.077 -212.842 -263.342 860.824 -82.7312 -261.374 10.906 -1492.01 PRESSAVG: 2700600 726.064 -164.245 -64.4029 -164.245 592.156 31.0513 -91.687 13.3521 -1336.21 GPRESSAVG: 2700600 732 -170.549 -64.302 -160.964 603.068 32.7659 -97.759 12.4119 -1336.65 ENERGY: 2700600 6415.4073 12270.1137 5011.0432 243.3200 -113721.0666 1379.1919 2.9284 0.0000 35374.5693 -53024.4929 309.9300 -88399.0623 -52839.3425 309.5021 -12211.1840 5.9492 453710.0928 -5.9960 -0.5267 SMD 2700700 -25.1452 -1.23853 -22.2263 0 -0 41.5015 PRESSURE: 2700700 -11978.5 -181.557 27.6934 -181.557 -11728.2 52.4527 6.08752 35.9941 -13636.2 GPRESSURE: 2700700 412.377 134.595 -51.0103 168.871 483.456 89.4388 -13.3474 -10.7273 -1517.21 PRESSAVG: 2700700 672.149 -110.54 -123.069 -110.54 732.573 114.593 -147.432 96.321 -1346.4 GPRESSAVG: 2700700 665.224 -115.147 -119.25 -110.306 727.126 107.777 -142.598 96.3908 -1348.58 ENERGY: 2700700 6391.6593 12218.3322 5047.8423 271.3294 -113608.1942 1229.1563 1.5633 0.0000 35346.9628 -53101.3485 309.6881 -88448.3113 -52903.6991 309.3300 -12447.6174 -207.1249 454314.7821 19.4397 14.5902 SMD 2700800 -25.3308 -1.56167 -22.695 0 -0 73.9947 PRESSURE: 2700800 -11798.2 21.2999 -179.755 21.2999 -11659.1 158.32 -198.687 142.771 -13030.4 GPRESSURE: 2700800 735.983 75.8325 -171.988 101.567 720.774 -2.46036 -89.5782 91.572 -1044.96 PRESSAVG: 2700800 567.043 -121.538 -25.8019 -121.538 570.784 -45.4551 -43.0491 -63.0542 -1260.7 GPRESSAVG: 2700800 559.443 -126.629 -22.8651 -124.507 579.265 -43.7784 -41.6259 -66.4052 -1257.4 ENERGY: 2700800 6472.7000 12389.3685 4999.8471 271.5609 -113458.5453 1240.3286 1.9037 0.0000 35026.2696 -53056.5669 306.8784 -88082.8364 -52870.1858 309.2441 -12162.5749 137.2646 455423.2748 -40.9576 -39.5652 SMD 2700900 -25.1588 -0.871333 -22.7446 0 -0 77.3746 PRESSURE: 2700900 -11458.5 234.978 -137.87 234.978 -11540.1 -172.046 -159.436 -176.533 -12679.6 GPRESSURE: 2700900 665.73 78.1503 -82.3934 46.7494 445.125 -191.549 -36.2642 33.9036 -784.392 PRESSAVG: 2700900 710.527 -150.016 -103.445 -150.016 542.382 24.3196 -120.849 17.989 -1103.27 GPRESSAVG: 2700900 716.982 -133.494 -110.077 -145.438 537.376 17.024 -125.733 27.3399 -1100.72 ENERGY: 2700900 6395.4082 12248.4420 5024.6249 242.6756 -113255.5426 1118.9778 2.4432 0.0000 35126.0871 -53096.8837 307.7529 -88222.9708 -52904.0651 308.8238 -11892.7237 108.8208 455524.4991 49.8781 51.2128 SMD 2701000 -25.1076 -1.00547 -22.7156 0 -0 75.2891 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2701000 -11622.8 -150.593 -183.802 -150.593 -11440.7 -36.7804 -202.542 -37.5475 -13456.8 GPRESSURE: 2701000 241.399 -269.85 -158.854 -149.953 678.086 113.887 -47.6516 51.1156 -1454.59 PRESSAVG: 2701000 680.393 25.3778 -96.6283 25.3778 577.023 -84.9485 -117.824 -86.5439 -1308.91 GPRESSAVG: 2701000 682.885 19.6171 -100.082 17.6938 576.992 -75.8379 -119.619 -87.42 -1310.61 TIMING: 2701000 CPU: 62837.5, 0.0231855/step Wall: 62837.5, 0.0231855/step, 21.2469 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2701000 6439.5580 12299.7804 5005.9530 271.6041 -113587.7302 1192.2315 0.7114 0.0000 35137.5358 -53240.3560 307.8532 -88377.8917 -53056.6658 308.9263 -12173.4338 -178.3689 455805.8818 -17.1650 -16.9113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2701000 WRITING COORDINATES TO DCD FILE AT STEP 2701000 WRITING COORDINATES TO RESTART FILE AT STEP 2701000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2701000 FINISHED WRITING RESTART VELOCITIES SMD 2701100 -25.536 -2.20051 -22.7583 0 -0 78.1816 PRESSURE: 2701100 -11128.2 -405.648 -94.4232 -405.648 -11731.8 360.392 -122.389 347.499 -12973.6 GPRESSURE: 2701100 1147.12 -45.9192 41.1101 -152.11 731.08 360.102 -76.052 401.712 -761.489 PRESSAVG: 2701100 778.033 -67.6021 3.46445 -67.6021 481.073 81.3841 -20.5048 75.1907 -1249.02 GPRESSAVG: 2701100 768.245 -62.2481 9.02188 -70.1545 484.924 78.0812 -22.4329 78.2721 -1246.47 ENERGY: 2701100 6373.2666 12094.9605 5021.4065 250.7599 -113850.3814 1538.5458 1.7959 0.0000 35259.8272 -53309.8191 308.9247 -88569.6463 -53128.1548 309.0868 -11944.5586 372.2358 455081.8243 3.3632 2.2333 SMD 2701200 -25.2027 -2.54356 -22.5669 0 -0 64.8158 PRESSURE: 2701200 -11708.9 -481.179 208.666 -481.179 -12175 265.645 182.905 255.14 -13006.7 GPRESSURE: 2701200 415.694 -152.917 243.862 -135.053 186.301 251.661 226.505 76.9749 -1162.64 PRESSAVG: 2701200 665.907 -72.5491 116.389 -72.5491 559.951 52.3947 92.6053 39.4748 -1230.8 GPRESSAVG: 2701200 677.709 -73.7151 109.689 -61.7001 556.689 51.5484 100.999 40.5215 -1237 ENERGY: 2701200 6385.4120 12321.6969 4993.6308 236.9150 -113942.8212 1500.7454 1.7161 0.0000 35124.7239 -53377.9811 307.7410 -88502.7050 -53195.0838 308.4981 -12296.8647 -186.8822 455347.6345 -1.6473 -0.8675 SMD 2701300 -24.8211 -1.78826 -22.7932 0 -0 80.4707 PRESSURE: 2701300 -11608.7 -389.093 307.117 -389.093 -11754.6 402.493 287.255 395.763 -12635.5 GPRESSURE: 2701300 769.658 -238.156 204.379 -310.516 606.96 319.383 154.942 384.454 -702.825 PRESSAVG: 2701300 665.771 -38.5902 97.6271 -38.5902 409.35 59.9697 72.3132 53.893 -1200.05 GPRESSAVG: 2701300 659.961 -48.4229 96.8298 -29.044 410.271 68.8558 74.048 56.3644 -1195.76 ENERGY: 2701300 6265.7361 12382.9222 4941.7302 243.5356 -113595.5371 1284.0441 2.9482 0.0000 35134.9471 -53339.6736 307.8306 -88474.6207 -53147.2157 308.5491 -11999.6339 224.5976 455599.2449 -41.6429 -41.8414 SMD 2701400 -24.5714 -1.47825 -22.5689 0 -0 64.8164 PRESSURE: 2701400 -11791 155.362 -220.71 155.362 -11657.2 209.238 -239.611 191.424 -13622.5 GPRESSURE: 2701400 676.309 139.463 -270.572 104.866 833.271 86.5573 -163.79 10.3113 -1365.58 PRESSAVG: 2701400 634.852 -59.2324 32.8036 -59.2324 608.386 107.297 12.8079 94.1224 -1276.41 GPRESSAVG: 2701400 639.156 -50.6726 31.4927 -81.7141 606.14 109.213 10.3755 81.4635 -1278.22 ENERGY: 2701400 6415.2092 12291.1847 4982.8985 241.9142 -113694.3364 1312.9478 2.4546 0.0000 35076.0887 -53371.6388 307.3149 -88447.7275 -53194.1707 308.4273 -12356.9132 47.9982 454347.0129 -11.0570 -10.9749 SMD 2701500 -24.4966 -1.93851 -22.1529 0 -0 35.8476 PRESSURE: 2701500 -12627.9 -107.119 -249.006 -107.119 -12247.9 608.78 -254.11 580.862 -13511.7 GPRESSURE: 2701500 -137.936 -35.9777 98.0796 -180.318 43.3501 363.358 -79.1006 359.363 -1602.71 PRESSAVG: 2701500 567.967 -61.8075 47.426 -61.8075 540.563 106.919 34.8321 81.4791 -1062.96 GPRESSAVG: 2701500 564.988 -66.6763 49.6157 -38.4279 542.21 99.2254 24.2365 70.5831 -1057.52 ENERGY: 2701500 6474.5957 12217.5359 4925.7483 230.6107 -113463.1837 977.2678 3.4902 0.0000 35140.5368 -53493.3982 307.8795 -88633.9350 -53305.2878 308.2025 -12795.8428 -565.7663 455662.4528 15.1896 16.5581 SMD 2701600 -24.7123 -1.79686 -22.4083 0 -0 53.5221 PRESSURE: 2701600 -11489.1 -157.257 -58.0844 -157.257 -11662.8 27.1698 -71.5909 0.918203 -12930.7 GPRESSURE: 2701600 912.254 -239.691 -14.537 -0.681285 617.416 -184.875 25.2236 -1.43248 -805.988 PRESSAVG: 2701600 659.111 -53.6102 12.0172 -53.6102 486.817 56.1338 1.86352 29.9046 -1143.57 GPRESSAVG: 2701600 658.882 -36.6484 20.5778 -61.1899 492.427 50.4695 0.299179 44.3204 -1152.83 ENERGY: 2701600 6377.9903 12105.0078 4992.9839 243.0215 -113665.8749 1242.5392 4.7183 0.0000 35085.4941 -53614.1199 307.3973 -88699.6140 -53428.2189 307.3342 -12027.5535 241.2276 455100.3595 0.7851 -0.5066 SMD 2701700 -24.6282 -2.20163 -22.7087 0 -0 74.3247 PRESSURE: 2701700 -12306.8 -287.041 -461.849 -287.041 -12193 152.644 -483.132 133.494 -13717.7 GPRESSURE: 2701700 233.199 -189.263 -205.656 -64.8614 118.146 67.7216 -469.457 90.2807 -1505.58 PRESSAVG: 2701700 648.781 12.4384 -73.0889 12.4384 427.992 47.4325 -94.7779 23.2429 -1108.14 GPRESSAVG: 2701700 650.194 -1.12701 -88.7362 13.8706 425.165 51.7462 -76.8971 30.254 -1107.93 ENERGY: 2701700 6338.8171 12170.5503 4971.9087 255.2767 -113717.6230 1145.1454 4.4576 0.0000 35193.4046 -53638.0625 308.3427 -88831.4671 -53448.5002 307.2661 -12739.1711 -384.7445 454748.3750 -10.4547 -10.8555 SMD 2701800 -24.5468 -2.0682 -22.7383 0 -0 76.3054 PRESSURE: 2701800 -11596.7 18.9728 -26.2722 18.9728 -11834.4 68.9839 -49.0533 51.4345 -13130.7 GPRESSURE: 2701800 735.462 -53.6151 38.1575 -59.6126 378.397 93.6024 -114.735 191.429 -1099.76 PRESSAVG: 2701800 663.174 -89.7881 -90.2858 -89.7881 588.381 37.8924 -111.654 18.2116 -1194.88 GPRESSAVG: 2701800 656.661 -102.045 -85.4814 -96.109 587.394 43.7604 -115.343 9.8287 -1189.23 ENERGY: 2701800 6413.2452 12263.4014 4916.4923 252.7020 -113669.2590 1217.8779 2.5090 0.0000 34960.7590 -53642.2722 306.3044 -88603.0312 -53462.4405 307.5997 -12187.2999 4.7002 454070.1471 18.8906 18.2750 SMD 2701900 -24.9998 -2.59199 -22.5858 0 -0 65.6472 PRESSURE: 2701900 -12409.5 -257.07 76.9712 -257.07 -12479.9 93.8495 65.4146 78.2556 -13400.2 GPRESSURE: 2701900 90.8433 -270.919 96.3052 -179.089 54.2387 411.923 103.437 98.8432 -1420.36 PRESSAVG: 2701900 611.798 -51.7252 63.3052 -51.7252 477.361 97.3061 45.8436 83.2547 -1092.73 GPRESSAVG: 2701900 610.742 -45.2126 65.4435 -41.0025 472.023 100.098 37.8493 91.0364 -1085.5 ENERGY: 2701900 6409.8192 12103.2543 4978.4783 249.5662 -113641.8498 1031.7425 2.9440 0.0000 35313.7975 -53552.2478 309.3975 -88866.0453 -53368.3494 307.7242 -12763.1641 -425.0922 455103.4844 -1.1905 -0.9110 SMD 2702000 -25.7515 -2.73839 -21.7568 0 -0 7.97866 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2702000 -11399.5 -207.842 -49.681 -207.842 -12004 -103.073 -71.0244 -111.295 -13241.7 GPRESSURE: 2702000 786.226 -171.828 30.2433 -243.121 579.881 44.6491 -137.702 1.18746 -975.643 PRESSAVG: 2702000 731.523 -49.6489 -27.1316 -49.6489 495.785 116.036 -43.0444 103.894 -1193.38 GPRESSAVG: 2702000 726.851 -45.4233 -29.3783 -60.0029 506.526 109.802 -43.1459 105.716 -1201.75 TIMING: 2702000 CPU: 62860.7, 0.0231708/step Wall: 62860.7, 0.0231708/step, 21.227 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2702000 6489.0687 12233.4431 4983.1709 239.6065 -113809.1189 1395.3566 5.1394 0.0000 34998.6195 -53464.7143 306.6361 -88463.3337 -53283.6167 308.3644 -12215.0690 130.1547 454817.4104 11.3102 10.5433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2702000 WRITING COORDINATES TO DCD FILE AT STEP 2702000 WRITING COORDINATES TO RESTART FILE AT STEP 2702000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2702000 FINISHED WRITING RESTART VELOCITIES SMD 2702100 -26.3965 -2.77679 -21.5465 0 0 -6.70414 PRESSURE: 2702100 -10676.4 114.653 337.365 114.653 -10906.3 137.55 327.113 128.373 -12828.1 GPRESSURE: 2702100 1516.3 45.2648 177.141 -29.1694 1247.75 226.955 233.97 263.624 -588.019 PRESSAVG: 2702100 742.254 -79.0922 96.4477 -79.0922 531.342 182.947 83.4533 174.019 -1379.45 GPRESSAVG: 2702100 749.079 -79.559 92.758 -70.4304 526.122 188.466 91.8183 161.143 -1385.72 ENERGY: 2702100 6332.4400 12270.0919 5023.6775 251.8023 -114115.4780 1578.2076 3.7992 0.0000 35215.1495 -53440.3100 308.5332 -88655.4594 -53260.9581 308.3388 -11470.2860 725.3446 453949.3951 -35.2842 -36.8386 SMD 2702200 -26.7148 -3.08268 -21.3261 0 0 -22.0871 PRESSURE: 2702200 -11569.6 -142.265 309.351 -142.265 -12094.9 153.959 307.658 145.589 -14073.3 GPRESSURE: 2702200 551.336 -192.198 148.151 -90.2268 373.577 176.346 200.283 164.857 -1862.08 PRESSAVG: 2702200 805.181 5.10292 45.1962 5.10292 564.545 102.05 42.1745 94.6044 -1422.89 GPRESSAVG: 2702200 808.679 1.66899 53.5731 6.18432 561.658 94.7897 39.0073 99.8719 -1415.48 ENERGY: 2702200 6396.1912 12204.1245 4963.6015 267.3430 -113454.0041 1070.5878 2.6720 0.0000 35085.2245 -53464.2596 307.3949 -88549.4841 -53282.9282 308.2241 -12579.2383 -312.3885 455236.5492 -17.7198 -15.0464 SMD 2702300 -26.8256 -2.85348 -21.0055 0 0 -44.43 PRESSURE: 2702300 -10955 14.7941 111.743 14.7941 -11505.3 -145.285 109.427 -151.243 -13870.8 GPRESSURE: 2702300 729.707 -11.6795 108.155 -74.8655 950.555 -182.601 18.6282 -28.2771 -1627.84 PRESSAVG: 2702300 785.966 35.9457 67.5446 35.9457 628.781 11.5456 63.9162 4.47143 -1366.14 GPRESSAVG: 2702300 779.174 38.1127 67.8601 28.6478 617.935 8.38516 66.7678 6.91503 -1361.66 ENERGY: 2702300 6363.6459 12170.3563 5002.5933 251.5474 -113455.6333 1075.0495 2.2897 0.0000 35122.6242 -53467.5269 307.7226 -88590.1511 -53280.4695 307.9334 -12110.3466 17.4746 455283.5242 16.2029 11.8167 SMD 2702400 -26.4796 -2.64517 -21.1664 0 0 -33.3221 PRESSURE: 2702400 -11452.5 132.726 163.412 132.726 -11780.4 195.509 153.222 183.289 -13646.2 GPRESSURE: 2702400 598.744 235.81 202.887 11.2419 385.158 120.114 284.83 132.215 -1592.13 PRESSAVG: 2702400 788.128 73.4205 86.3153 73.4205 595.572 160.365 90.5686 144.575 -1334.48 GPRESSAVG: 2702400 788.467 73.9643 88.8407 79.8268 602.265 159.363 82.0781 144.859 -1348.68 ENERGY: 2702400 6232.0818 12245.1065 5025.4313 245.0487 -113339.3887 919.0442 3.2008 0.0000 35208.5200 -53460.9554 308.4752 -88669.4754 -53266.5592 307.7977 -12293.0362 -202.7419 455560.7618 16.4055 14.0175 SMD 2702500 -26.2655 -2.62428 -21.7405 0 -0 6.49867 PRESSURE: 2702500 -11275.2 174.589 224.449 174.589 -11228.1 400.92 209.647 392.846 -13123 GPRESSURE: 2702500 792.846 194.551 227.761 217.01 672.131 236.436 268.446 387.794 -1214.16 PRESSAVG: 2702500 764.648 74.9565 129.556 74.9565 513.059 151.253 117.447 140.907 -1294.36 GPRESSAVG: 2702500 776.182 81.6999 134.397 65.1023 508.142 147.065 118.99 136.35 -1285.23 ENERGY: 2702500 6319.2124 12208.3078 4964.7862 249.2924 -113552.2462 1257.8629 1.7009 0.0000 35137.8790 -53413.2046 307.8562 -88551.0836 -53226.1661 308.0732 -11875.4486 83.6055 454828.0673 -5.5515 -0.3022 SMD 2702600 -26.2443 -2.13981 -22.1539 0 -0 35.1472 PRESSURE: 2702600 -11220.4 -202.504 414.68 -202.504 -11287.7 216.898 401.393 214.842 -12904.8 GPRESSURE: 2702600 772.371 -103.297 174.581 -88.9648 665.191 181.775 176.434 46.5985 -1110.78 PRESSAVG: 2702600 685.198 -20.1382 36.3063 -20.1382 556.508 165.375 26.5001 159.679 -1252.02 GPRESSAVG: 2702600 692.053 -20.9295 33.5374 -18.2247 561.547 173.243 17.7952 161.312 -1250.99 ENERGY: 2702600 6359.2820 12199.5899 4985.6937 252.2155 -113633.7594 1358.4449 2.3706 0.0000 35160.3782 -53315.7846 308.0534 -88476.1628 -53130.6494 308.2005 -11804.2933 108.9275 455638.7585 -3.4383 0.8688 SMD 2702700 -26.1428 -1.86385 -21.7176 0 -0 4.76518 PRESSURE: 2702700 -12207.7 -204.138 222.238 -204.138 -11978.8 -68.6435 217.066 -74.3434 -12822.4 GPRESSURE: 2702700 217.545 -283.311 343.552 -193.16 352.643 -99.6555 88.1432 30.0108 -657.103 PRESSAVG: 2702700 574.938 6.50197 88.6688 6.50197 640.753 51.3421 76.846 47.1923 -1242.07 GPRESSAVG: 2702700 565.293 -7.46596 80.5746 13.5833 648.066 48.104 94.0972 51.0629 -1244.07 ENERGY: 2702700 6390.0722 12148.9971 4965.7863 254.0595 -113404.7818 1259.0621 2.0537 0.0000 34957.6247 -53427.1262 306.2770 -88384.7509 -53239.1535 308.1265 -12336.3095 -28.9717 455545.7571 -8.7938 -10.2359 SMD 2702800 -25.9446 -1.57948 -22.034 0 -0 26.6826 PRESSURE: 2702800 -12115.3 -121.962 -48.5455 -121.962 -12099 -120.926 -37.4156 -129.084 -13540.7 GPRESSURE: 2702800 489.21 4.36762 -111.632 -74.1311 141.075 -107.926 -174.069 32.7836 -1597.71 PRESSAVG: 2702800 622.74 4.80044 -25.8231 4.80044 681.277 57.2435 -22.6711 52.6865 -1188.17 GPRESSAVG: 2702800 625.382 9.45238 -18.8428 1.14982 680.572 58.7889 -23.9038 58.0541 -1187.22 ENERGY: 2702800 6464.9973 12207.9931 4911.8829 254.9468 -113344.8637 1036.2331 1.7468 0.0000 34993.9884 -53473.0753 306.5956 -88467.0637 -53286.3919 306.6170 -12585.0030 -322.4751 455899.8691 38.6152 39.5792 SMD 2702900 -26.387 -1.70571 -22.487 0 -0 58.0871 PRESSURE: 2702900 -12014.5 -0.932193 -288.282 -0.932193 -11185.1 187.579 -263.837 164.168 -13270 GPRESSURE: 2702900 628.357 -55.0389 -237.573 201.183 1131.99 150.366 -260.422 99.787 -1242.47 PRESSAVG: 2702900 610.371 -0.291404 0.372957 -0.291404 583.633 32.4386 15.2771 19.1617 -1175 GPRESSAVG: 2702900 610.631 3.95088 -7.54947 -6.98319 588.797 35.2938 -2.14923 6.81521 -1180.15 ENERGY: 2702900 6283.2564 12306.8035 4992.0571 239.0581 -113499.2081 1220.6207 1.9428 0.0000 35021.1496 -53434.3200 306.8335 -88455.4695 -53247.0058 308.1741 -12156.5223 172.6258 455567.7772 6.3351 6.4264 SMD 2703000 -26.218 -1.90052 -21.7704 0 -0 8.22372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2703000 -12252.2 15.7171 -257.635 15.7171 -11460.7 279.482 -269.58 267.429 -13838.8 GPRESSURE: 2703000 487.612 9.57942 -124.215 121.336 960.531 142.599 51.0976 268.935 -1436.76 PRESSAVG: 2703000 600.926 -62.392 -53.0658 -62.392 615.966 154.69 -49.5865 135.257 -1324.95 GPRESSAVG: 2703000 601.287 -64.7452 -42.4462 -53.7237 608.881 153.462 -33.922 130.46 -1323.33 TIMING: 2703000 CPU: 62883.8, 0.0231688/step Wall: 62883.8, 0.0231688/step, 21.2187 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2703000 6497.6440 12302.1972 4973.2137 255.2036 -113602.7664 1247.9901 3.2453 0.0000 34915.1271 -53408.1453 305.9046 -88323.2724 -53226.3865 307.7615 -12517.2427 3.7939 455634.4704 -36.0183 -37.7201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2703000 WRITING COORDINATES TO DCD FILE AT STEP 2703000 WRITING COORDINATES TO RESTART FILE AT STEP 2703000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2703000 FINISHED WRITING RESTART VELOCITIES SMD 2703100 -25.8255 -2.32003 -21.855 0 -0 14.0368 PRESSURE: 2703100 -11893.9 -265.419 -261.004 -265.419 -12317.4 400.051 -259.477 387.001 -13958.2 GPRESSURE: 2703100 449.059 -197.692 -80.1691 -299.278 111.139 211.939 -211.661 339.491 -1996.24 PRESSAVG: 2703100 661.527 -155.945 -53.7109 -155.945 682.278 86.0469 -63.9893 74.1536 -1268.24 GPRESSAVG: 2703100 641.295 -155.06 -61.0391 -149.636 686.303 85.5555 -62.8223 78.6568 -1261.46 ENERGY: 2703100 6323.9327 12178.4923 4962.4237 256.6894 -113568.1649 1092.3123 2.1017 0.0000 35361.3687 -53390.8442 309.8143 -88752.2129 -53198.9736 309.2072 -12723.1843 -478.6815 455684.0416 25.1894 22.0476 SMD 2703200 -25.8832 -2.35225 -22.3341 0 -0 47.2511 PRESSURE: 2703200 -11834.1 -332.408 337.6 -332.408 -11423.7 111.216 327.472 101.722 -13510.6 GPRESSURE: 2703200 291.723 -125.892 238.358 -268.16 371.921 -16.2862 97.9762 -24.1405 -1545.52 PRESSAVG: 2703200 585.705 -139.31 73.6301 -139.31 644.888 177.88 73.2078 161.788 -1262.49 GPRESSAVG: 2703200 585.434 -131.237 70.2218 -142.601 644.736 175.477 66.004 175.049 -1269.83 ENERGY: 2703200 6360.5456 12251.8231 5020.4874 252.5889 -113284.9567 1030.7672 3.4201 0.0000 34934.6221 -53430.7023 306.0754 -88365.3245 -53247.7200 307.9287 -12256.1572 -293.9583 455491.3020 -10.6310 -13.2196 SMD 2703300 -25.9949 -2.04047 -22.2884 0 -0 44.0084 PRESSURE: 2703300 -11407.4 -258.693 88.7735 -258.693 -11175.2 256.59 60.3185 254.392 -13160.8 GPRESSURE: 2703300 735.871 87.568 132.894 -259.064 809.239 141.551 19.824 157.655 -925.394 PRESSAVG: 2703300 539.193 -143.714 -7.05551 -143.714 589.508 128.911 -27.589 125.592 -1190.77 GPRESSAVG: 2703300 553.729 -142.575 0.805313 -160.66 579.599 133.264 -31.5444 111.959 -1179.51 ENERGY: 2703300 6464.5291 12297.5364 4974.8747 229.7561 -113701.4755 1185.8742 3.3570 0.0000 35083.6994 -53461.8486 307.3816 -88545.5480 -53275.7924 308.4117 -11914.4519 206.5719 453854.3376 -20.6910 -15.3951 SMD 2703400 -26.1578 -2.23965 -21.8871 0 -0 16.0544 PRESSURE: 2703400 -11867.2 -448.662 202.401 -448.662 -11273.1 633.313 160.131 636.631 -13668.5 GPRESSURE: 2703400 119.128 -86.0162 8.8161 -231.417 541.513 504.71 -60.3366 442.328 -1505.82 PRESSAVG: 2703400 707.813 -139.498 10.7748 -139.498 524.158 167.034 -27.7641 170.425 -1234.57 GPRESSAVG: 2703400 711.428 -135.887 12.644 -125.973 526.442 166.714 -21.4255 181.761 -1241.21 ENERGY: 2703400 6284.9466 12269.7105 5002.5077 259.0909 -113186.1625 872.0660 4.0676 0.0000 35163.6116 -53330.1616 308.0817 -88493.7732 -53134.8564 308.9101 -12269.6040 -281.7273 454174.0665 -0.8657 -1.1137 SMD 2703500 -26.4397 -2.10157 -21.4326 0 0 -15.5926 PRESSURE: 2703500 -10332.8 -43.0094 448.301 -43.0094 -11254.6 81.2411 410.84 79.6002 -12997.2 GPRESSURE: 2703500 1404.3 -84.6502 276.335 14.6767 822.057 35.6535 251.151 84.3125 -590.625 PRESSAVG: 2703500 585.104 -134.527 74.0109 -134.527 616.843 186.429 36.581 187.397 -1185.63 GPRESSAVG: 2703500 575.997 -149.228 72.8119 -131.556 626.047 174.447 47.6641 183.44 -1188.93 ENERGY: 2703500 6335.9141 12284.9751 5042.1025 246.5674 -113491.4383 1152.6084 3.7424 0.0000 35156.5361 -53268.9923 308.0197 -88425.5284 -53086.9462 308.6170 -11528.1906 545.2432 453803.3077 5.4376 4.3699 SMD 2703600 -26.2343 -2.14363 -21.3662 0 0 -20.2719 PRESSURE: 2703600 -11137.6 52.1244 67.9028 52.1244 -11656.4 286.637 42.3311 275.065 -14071.1 GPRESSURE: 2703600 873.93 121.793 33.2901 -57.0104 569.545 295.991 -62.8989 339.202 -1286.87 PRESSAVG: 2703600 642.3 -85.9238 38.9294 -85.9238 595.144 155.054 8.26321 147.008 -1234.02 GPRESSAVG: 2703600 651.572 -82.5585 30.32 -88.0166 593.974 168.196 -0.717829 146.961 -1223.22 ENERGY: 2703600 6408.4865 12233.2429 5029.0337 253.6054 -113575.1130 1138.3895 2.1714 0.0000 35191.6044 -53318.5794 308.3270 -88510.1838 -53139.4985 309.0030 -12288.3630 52.2004 453838.3567 1.1429 7.4423 SMD 2703700 -26.2633 -2.26916 -21.6659 0 -0 0.47709 PRESSURE: 2703700 -11930 237.062 380.107 237.062 -12265.6 450.902 349.632 434.173 -13242.5 GPRESSURE: 2703700 355.354 158.462 271.476 239.819 344.251 383.537 92.7267 442.026 -1232.7 PRESSAVG: 2703700 751.224 -41.4808 243.642 -41.4808 549.136 145.911 215.091 135.394 -1278.65 GPRESSAVG: 2703700 747.277 -30.9205 238.128 -40.3676 547.104 138.625 203.091 140.542 -1280.87 ENERGY: 2703700 6372.0786 12162.8309 5025.9762 236.4137 -113093.7039 863.7432 4.6044 0.0000 35081.3372 -53346.7197 307.3609 -88428.0569 -53157.0067 308.5088 -12479.3872 -177.6972 454087.2663 7.2368 4.5047 SMD 2703800 -26.2155 -2.36819 -21.6698 0 -0 0.68149 PRESSURE: 2703800 -12435.2 15.607 14.8551 15.607 -11925.5 282.481 -2.85034 269.884 -13721.6 GPRESSURE: 2703800 270.121 -52.0278 -35.5323 -47.6476 665.34 202.438 128.842 137.806 -1320.34 PRESSAVG: 2703800 691.513 -25.9638 197.688 -25.9638 721.732 105.811 171.267 91.0751 -1318.22 GPRESSAVG: 2703800 689.654 -31.7757 207.191 -27.412 714.361 114.422 173.959 72.2638 -1321.33 ENERGY: 2703800 6404.5157 12259.1841 4977.5643 250.3975 -113654.0751 1205.6491 3.6895 0.0000 35262.7855 -53290.2894 308.9506 -88553.0749 -53098.4933 308.9095 -12694.0944 -128.2937 453471.8556 31.6761 27.5632 SMD 2703900 -26.1958 -2.13829 -21.5078 0 0 -10.644 PRESSURE: 2703900 -11595.5 -276.962 380.099 -276.962 -12110.4 369.753 368.491 358.476 -13771.9 GPRESSURE: 2703900 535.061 -117.572 427.58 0.864692 253.468 242.774 456.586 301.444 -1856.51 PRESSAVG: 2703900 689.96 -122.977 151.505 -122.977 587.283 157.708 138.259 143.684 -1237.32 GPRESSAVG: 2703900 692.333 -119.357 152.09 -115.604 599.704 159.257 145.806 143.463 -1252.02 ENERGY: 2703900 6324.5188 12285.3454 4948.5674 239.0925 -113112.7651 959.3512 2.4596 0.0000 35085.5285 -53267.9016 307.3976 -88353.4301 -53083.6159 308.9110 -12492.5744 -355.9924 454597.5011 13.3084 13.3395 SMD 2704000 -26.0275 -2.15265 -21.5278 0 0 -9.32674 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2704000 -11129.4 -198.231 349.652 -198.231 -11255.4 -50.4359 328.499 -58.3301 -13561.5 GPRESSURE: 2704000 615.02 172.465 18.7857 19.6176 739.068 10.2632 139.179 -12.0988 -1638.42 PRESSAVG: 2704000 797.255 -47.7606 91.4616 -47.7606 520.048 54.8486 72.0046 45.5605 -1323.32 GPRESSAVG: 2704000 791.864 -51.3125 87.4153 -44.3203 509.076 59.6413 65.4028 54.5387 -1315.59 TIMING: 2704000 CPU: 62907, 0.0231541/step Wall: 62907, 0.0231541/step, 21.1988 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2704000 6409.9472 12283.4943 5009.5555 262.9873 -113338.4433 1051.6837 2.6215 0.0000 35132.6928 -53185.4610 307.8108 -88318.1538 -53003.4329 308.8800 -11982.0983 -94.7770 454564.1704 -2.0037 -4.8841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2704000 WRITING COORDINATES TO DCD FILE AT STEP 2704000 WRITING COORDINATES TO RESTART FILE AT STEP 2704000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2704000 FINISHED WRITING RESTART VELOCITIES SMD 2704100 -26.1209 -2.4865 -21.7663 0 -0 7.17862 PRESSURE: 2704100 -10965.3 -345.337 390.065 -345.337 -11780.9 147.605 371.992 132.308 -12925.5 GPRESSURE: 2704100 949.782 -320.466 159.194 -273.668 524.14 96.5155 210.113 94.2364 -985.946 PRESSAVG: 2704100 824.659 -19.9963 192.089 -19.9963 513.517 92.3756 168.409 81.4395 -1256.56 GPRESSAVG: 2704100 823.191 -25.27 196.676 -31.716 521.366 85.7154 160.449 87.4482 -1249.09 ENERGY: 2704100 6348.3324 12309.3102 5030.0100 262.9519 -113700.3640 1293.8964 1.8426 0.0000 35177.2518 -53276.7688 308.2012 -88454.0206 -53089.6163 309.0418 -11890.5930 162.6588 454642.9609 27.2038 31.8235 SMD 2704200 -25.8914 -2.09513 -21.3115 0 0 -24.4932 PRESSURE: 2704200 -10987 27.1132 368.658 27.1132 -11974 248.789 348.967 229.674 -13386.7 GPRESSURE: 2704200 955.747 -113.377 276.183 -40.8371 402.175 236.375 504.582 -10.796 -1249.63 PRESSAVG: 2704200 825.817 -139.564 145.361 -139.564 385.145 87.7158 125.793 73.8117 -1330.59 GPRESSAVG: 2704200 829.696 -136.811 146.538 -144.272 381.716 89.0751 136.103 75.9294 -1325.8 ENERGY: 2704200 6381.4802 12190.9061 4987.5389 240.4344 -113518.3541 1361.7610 1.7373 0.0000 35051.8104 -53302.6859 307.1022 -88354.4962 -53115.7141 309.3239 -12115.9031 36.0989 454523.7671 -39.8745 -38.1287 LDB: ============= START OF LOAD BALANCING ============== 62956 LDB: ============== END OF LOAD BALANCING =============== 62956 SMD 2704300 -25.9729 -1.67435 -21.6124 0 0 -3.65174 PRESSURE: 2704300 -11862.9 -287.017 429.064 -287.017 -12384 80.8424 414.366 71.3095 -13709.5 GPRESSURE: 2704300 431.062 -358.333 314.036 -201.431 116.244 188.357 150.347 183.715 -1527.36 PRESSAVG: 2704300 804.968 -85.9818 211.117 -85.9818 494.366 145.963 190.023 133.058 -1268.7 GPRESSAVG: 2704300 813.271 -89.7517 205.428 -82.777 497.877 148.952 193.955 125.361 -1272.07 ENERGY: 2704300 6403.5215 12321.3929 5011.7743 257.9962 -113555.2713 1247.7229 0.6594 0.0000 35073.5219 -53238.6824 307.2924 -88312.2043 -53055.4389 309.3746 -12652.1225 -326.6858 454957.3426 10.2102 13.0274 LDB: ============= START OF LOAD BALANCING ============== 62958.3 LDB: TIME 62958.3 LOAD: AVG 1.53903 MAX 1.59334 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25665 LDB: TIME 62958.3 LOAD: AVG 1.53903 MAX 1.59334 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25665 LDB: ============== END OF LOAD BALANCING =============== 62958.3 SMD 2704400 -26.1769 -1.89612 -22.0001 0 -0 23.2124 PRESSURE: 2704400 -11519.7 -91.1156 233.602 -91.1156 -12204.4 258.96 220.655 256.624 -13765 GPRESSURE: 2704400 729.418 -37.4361 90.8391 -83.6983 309.432 381.96 -5.90712 205.561 -1531.21 PRESSAVG: 2704400 863.804 -82.4877 188.281 -82.4877 370.079 173.249 177.757 167.205 -1229.16 GPRESSAVG: 2704400 858.615 -66.7547 195.534 -79.4819 368.095 174.702 170.337 163.999 -1230.43 ENERGY: 2704400 6327.6670 12263.8448 4998.8038 239.1032 -113285.6749 1049.7809 0.6534 0.0000 35083.3237 -53322.4982 307.3783 -88405.8219 -53131.8476 309.4241 -12496.3783 -164.1197 455644.1342 1.5731 -1.2392 SMD 2704500 -25.8024 -1.52174 -21.6404 0 0 -1.8484 PRESSURE: 2704500 -11609.3 -206.696 370.865 -206.696 -11626.5 288.031 366.99 282.134 -13608 GPRESSURE: 2704500 903.76 -16.5517 165.619 -303.337 687.275 254.837 311.08 185.028 -1430.17 PRESSAVG: 2704500 808.728 -101.12 152.607 -101.12 512.28 84.5906 145.816 79.5706 -1330.72 GPRESSAVG: 2704500 808.352 -107.253 149.746 -105.215 509.566 79.2594 155.332 83.1803 -1333.86 ENERGY: 2704500 6359.2405 12215.3165 4974.7502 245.5590 -113476.9362 1141.1354 0.8293 0.0000 35295.8825 -53244.2228 309.2406 -88540.1053 -53062.2414 308.3519 -12281.2730 53.6201 455273.5284 -3.2366 -5.3151 SMD 2704600 -26.197 -1.36843 -21.8689 0 -0 13.9566 PRESSURE: 2704600 -11554.9 -130.48 155.527 -130.48 -11421.4 455.466 158.771 446.846 -12996.5 GPRESSURE: 2704600 883.747 41.8737 96.9678 -112.251 671.028 264.638 66.1806 182.128 -973.874 PRESSAVG: 2704600 870.676 -78.1102 148.533 -78.1102 561.237 110.877 141.194 105.507 -1433.46 GPRESSAVG: 2704600 863.148 -72.6941 146.647 -72.7512 555.845 108.538 141.969 103.703 -1425.82 ENERGY: 2704600 6391.9080 12267.0799 5052.9272 262.0221 -113510.4623 1281.1939 0.5931 0.0000 34975.9173 -53278.8209 306.4372 -88254.7381 -53090.4765 308.3818 -11990.9325 193.6338 454634.6621 -0.5146 -2.2764 SMD 2704700 -25.8433 -1.75334 -22.3439 0 -0 46.889 PRESSURE: 2704700 -11550.8 -36.3048 88.1074 -36.3048 -11543.8 117.066 91.4788 110.031 -13359.4 GPRESSURE: 2704700 713.761 -137.242 112.934 -26.0333 407.51 -15.3748 107.829 122.721 -1323.85 PRESSAVG: 2704700 813.619 -45.6649 103.629 -45.6649 487.201 149.519 108.772 142.916 -1354.63 GPRESSAVG: 2704700 814.45 -49.3318 107.963 -48.2408 486.837 151.43 102.633 146.437 -1356.41 ENERGY: 2704700 6429.5183 12247.8634 5009.9747 240.0854 -113280.0997 964.0524 1.4975 0.0000 35123.0113 -53264.0967 307.7260 -88387.1080 -53078.4585 308.0438 -12151.3383 -67.5275 454751.6799 -17.9365 -18.3739 SMD 2704800 -25.7327 -1.79736 -22.3152 0 -0 44.8287 PRESSURE: 2704800 -11301.9 -342.851 74.5155 -342.851 -11739.4 60.6096 71.0949 55.723 -13518.4 GPRESSURE: 2704800 687.638 -58.7665 182.598 -100.803 325.067 258.495 180.075 163.907 -1572.67 PRESSAVG: 2704800 722.051 -145.728 130.22 -145.728 431.835 129.147 133.008 122.345 -1219.11 GPRESSAVG: 2704800 724.237 -147.575 122.954 -143.502 437.201 131.945 154.252 124.565 -1223.21 ENERGY: 2704800 6330.6859 12241.7365 4984.0133 255.4410 -113694.7963 1365.7942 1.4845 0.0000 35190.7622 -53324.8787 308.3196 -88515.6409 -53134.5678 309.0885 -12186.5622 -186.6544 454488.7415 -21.7403 -20.5902 SMD 2704900 -26.2876 -2.01688 -21.6482 0 0 -1.58181 PRESSURE: 2704900 -10895 -622.473 530.378 -622.473 -11513.1 -35.7743 516.131 -39.8847 -13157 GPRESSURE: 2704900 1122.19 -257.213 401.454 -151.961 491.674 93.6851 468.95 48.2588 -1089.96 PRESSAVG: 2704900 842.331 -247.486 66.3715 -247.486 553.102 80.9806 59.7487 74.2009 -1362.13 GPRESSAVG: 2704900 847.629 -238.417 77.7794 -252.966 556.606 74.1615 44.0713 66.8033 -1363.51 ENERGY: 2704900 6333.3510 12290.1954 4986.6515 254.3931 -113713.1833 1254.5197 1.0761 0.0000 35196.7545 -53396.2420 308.3721 -88592.9965 -53207.3773 308.8129 -11855.0524 174.6342 455962.7995 11.1011 13.5748 SMD 2705000 -26.4781 -2.05273 -21.2215 0 0 -31.3016 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2705000 -11615 -502.24 567.606 -502.24 -12131.6 -4.4549 550.116 -3.89299 -13542.7 GPRESSURE: 2705000 452.427 -230.439 232.294 -322.108 274.617 9.75461 511.249 96.0496 -1268.41 PRESSAVG: 2705000 767.097 -174.079 176.743 -174.079 410.833 30.4927 163.484 31.1247 -1185.94 GPRESSAVG: 2705000 767.825 -186.697 173.688 -168.215 407.124 37.3572 164.739 31.2017 -1178.61 TIMING: 2705000 CPU: 62930.1, 0.0230828/step Wall: 62930.1, 0.0230828/step, 21.1272 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2705000 6318.4465 12121.1932 4983.6486 246.8035 -113575.6721 1103.4199 1.3899 0.0000 35363.1923 -53437.5781 309.8303 -88800.7704 -53253.4215 308.6657 -12429.7312 -180.4552 455565.3679 -2.6713 -1.2215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2705000 WRITING COORDINATES TO DCD FILE AT STEP 2705000 WRITING COORDINATES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART VELOCITIES SMD 2705100 -25.8647 -1.92855 -21.0611 0 0 -42.5154 PRESSURE: 2705100 -11288.8 106.045 299.393 106.045 -11491.5 -19.3352 277.584 -15.6345 -13224.7 GPRESSURE: 2705100 987.267 350.461 143.091 91.3821 917.087 38.8044 161.562 173.198 -938.933 PRESSAVG: 2705100 843.359 -20.8819 170.073 -20.8819 506.09 -19.2711 151.408 -19.0956 -1340.18 GPRESSAVG: 2705100 836.163 -29.3139 164.384 -26.7654 509.573 -23.7848 155.095 -8.08567 -1335.35 ENERGY: 2705100 6421.4617 12091.9998 5000.3204 270.5754 -114000.8879 1564.9204 1.3542 0.0000 35166.3747 -53483.8813 308.1059 -88650.2559 -53298.0561 307.2547 -12001.6523 321.8068 454613.8647 3.0893 3.4611 SMD 2705200 -26.1868 -1.86728 -21.5746 0 0 -6.90889 PRESSURE: 2705200 -11759.3 -222.156 -152.667 -222.156 -11869.1 161.15 -171.561 153.825 -13356.2 GPRESSURE: 2705200 589.46 -271.496 -112.277 -300.941 645.676 117.574 -126.73 87.7382 -917.256 PRESSAVG: 2705200 813.3 -136.289 82.7875 -136.289 417.95 167.301 58.8987 164.326 -1285.52 GPRESSAVG: 2705200 812.619 -132.922 82.1251 -131.37 419.911 164.552 63.0073 158.599 -1288.77 ENERGY: 2705200 6367.9488 12256.9874 4973.4714 231.4813 -113658.1157 1173.6396 1.0433 0.0000 35130.6829 -53522.8610 307.7932 -88653.5439 -53336.9949 307.3512 -12328.1859 105.9599 456073.7689 -18.0915 -18.7467 SMD 2705300 -25.9724 -2.03308 -22.2145 0 -0 37.4822 PRESSURE: 2705300 -11526 -203.275 48.8812 -203.275 -11668.5 -300.07 21.0082 -308.668 -13512.4 GPRESSURE: 2705300 611.21 -157.889 -66.7884 -281.975 576.294 -328.551 -210.065 -113.179 -1360.93 PRESSAVG: 2705300 794.382 -161.862 40.3935 -161.862 391.459 -6.13106 18.5723 -15.7878 -1266.53 GPRESSAVG: 2705300 797.309 -147.68 37.1417 -169.11 383.485 -1.51573 13.1235 -16.1624 -1269.7 ENERGY: 2705300 6404.0007 12234.9878 5019.4828 265.8046 -113925.7258 1202.4683 2.3170 0.0000 35354.9983 -53441.6663 309.7585 -88796.6647 -53255.9995 308.2989 -12235.6530 -57.8077 455171.1284 -26.8978 -29.6354 SMD 2705400 -25.4768 -1.73175 -22.0495 0 -0 25.9529 PRESSURE: 2705400 -11365.8 -59.5659 169.794 -59.5659 -11704.1 38.2421 155.26 42.093 -13588.3 GPRESSURE: 2705400 632.402 -12.9774 149.102 -41.1414 507.636 -57.5315 16.2282 -2.93571 -1459.05 PRESSAVG: 2705400 809.545 -86.8029 71.0784 -86.8029 505.456 54.3909 50.8304 51.3895 -1299.73 GPRESSAVG: 2705400 810.745 -93.4632 73.7963 -88.9511 506.059 46.6801 43.3574 47.7882 -1310.26 ENERGY: 2705400 6418.3430 12151.8348 5030.5830 241.4592 -113565.4699 1168.4642 1.3138 0.0000 35203.4197 -53350.0522 308.4305 -88553.4719 -53163.5801 308.8693 -12219.4000 -106.3384 455125.4382 5.0902 2.1829 SMD 2705500 -25.6135 -2.17093 -21.8712 0 -0 13.4936 PRESSURE: 2705500 -11560.8 -204.764 384.807 -204.764 -11537.2 182.025 370.814 186.522 -13585.6 GPRESSURE: 2705500 514.886 -144.956 170.146 -100.838 504.371 281.297 251.157 114.784 -1540.57 PRESSAVG: 2705500 788.658 30.2279 121.613 30.2279 509.356 72.1331 107.504 77.0074 -1314.49 GPRESSAVG: 2705500 785.886 29.2342 141.57 45.745 513.51 78.3953 100.598 74.4324 -1309.13 ENERGY: 2705500 6425.8919 12321.8952 5060.2345 239.5108 -113718.1280 1219.5661 2.4088 0.0000 35103.9934 -53344.6274 307.5594 -88448.6208 -53158.4026 308.4184 -12227.8999 -173.7718 454924.7032 -5.4930 -3.2454 SMD 2705600 -25.9806 -2.63336 -21.6564 0 0 -1.50163 PRESSURE: 2705600 -10843.2 -475.654 -56.6442 -475.654 -11593.4 245.119 -78.0776 241.582 -13609.1 GPRESSURE: 2705600 1293.77 -366.831 -51.1588 -359.413 618.681 97.1435 -111.647 471.63 -1509.66 PRESSAVG: 2705600 907.733 -7.81381 101.76 -7.81381 540.929 90.759 82.1639 92.7749 -1439.05 GPRESSAVG: 2705600 915.912 -9.82517 85.8128 -11.8403 543.724 95.2401 96.6424 100.796 -1435.47 ENERGY: 2705600 6405.0335 12223.1190 5033.1934 249.6081 -113631.4082 1193.7565 2.8486 0.0000 35172.9331 -53350.9160 308.1634 -88523.8490 -53169.0109 308.8738 -12015.2210 134.2652 455251.0710 3.2053 8.0556 SMD 2705700 -26.5915 -3.20053 -21.1197 0 0 -38.8597 PRESSURE: 2705700 -11256.8 -344.148 355.895 -344.148 -11979.1 279.365 324.952 274.555 -13633.2 GPRESSURE: 2705700 960.138 -274.885 188.579 5.59467 454.467 184.2 -37.9588 137.78 -1375.1 PRESSAVG: 2705700 820.222 -68.8459 -26.6173 -68.8459 572.625 148.527 -50.3057 141.405 -1337.42 GPRESSAVG: 2705700 819.916 -57.8596 -32.7074 -69.6478 568.727 149.728 -53.0189 142.485 -1337.69 ENERGY: 2705700 6364.0628 12208.8706 5055.1169 250.6069 -113664.4339 1145.7772 3.1241 0.0000 35312.4541 -53324.4213 309.3858 -88636.8754 -53134.9152 308.4662 -12289.7032 13.1694 455257.9229 18.4743 16.9835 SMD 2705800 -25.9843 -3.12144 -21.4468 0 0 -16.2054 PRESSURE: 2705800 -11427.3 50.2181 483.229 50.2181 -11803.2 607.956 444.737 601.589 -13155.6 GPRESSURE: 2705800 1060.2 7.03035 275.153 -94.0321 609.574 494.344 46.8389 308.646 -868.252 PRESSAVG: 2705800 830.518 -49.3577 70.2744 -49.3577 422.1 184.504 36.0163 181.604 -1302.74 GPRESSAVG: 2705800 833.229 -61.5756 83.3442 -52.4532 422.112 178.891 17.5821 177.163 -1303.18 ENERGY: 2705800 6353.4452 12260.9605 5046.8092 253.7315 -113774.0682 1397.4912 3.4207 0.0000 35196.0242 -53262.1856 308.3657 -88458.2098 -53074.2025 308.3719 -12128.7006 267.1739 455038.3990 -16.7081 -15.9451 SMD 2705900 -25.6934 -3.09408 -21.8268 0 -0 10.129 PRESSURE: 2705900 -11790.7 234.422 74.0824 234.422 -12043.2 149.428 37.7368 148.298 -13058 GPRESSURE: 2705900 622.017 88.4349 -59.296 25.8821 347.208 140.633 -88.3021 120.651 -794.353 PRESSAVG: 2705900 690.32 -102.542 53.1206 -102.542 522.046 194.858 20.2084 191.935 -1238.54 GPRESSAVG: 2705900 683.7 -106.569 47.4415 -101.778 521.745 197.108 38.952 194.216 -1241.15 ENERGY: 2705900 6310.0391 12233.4804 5049.6599 254.4038 -113787.7571 1403.0188 4.1794 0.0000 35282.1060 -53250.8697 309.1199 -88532.9757 -53062.0092 308.6898 -12297.2790 58.2905 454713.5497 -8.7231 -11.9005 SMD 2706000 -25.8516 -3.38707 -21.5753 0 0 -7.41245 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2706000 -11775.6 221.896 217.992 221.896 -12698.5 159.638 186.77 157.316 -13860 GPRESSURE: 2706000 637.277 33.6585 117.169 75.2689 -187.21 106.356 -47.1982 251.326 -1680.71 PRESSAVG: 2706000 686.773 35.4326 -44.182 35.4326 617.306 131.667 -77.0773 128.621 -1283.41 GPRESSAVG: 2706000 685.195 33.7478 -40.9389 38.8766 621.783 135.874 -78.005 130.213 -1282.94 TIMING: 2706000 CPU: 62953.2, 0.023115/step Wall: 62953.2, 0.023115/step, 21.1502 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2706000 6342.1442 12270.0516 5078.1734 236.8053 -113701.8835 1213.6939 3.2346 0.0000 35324.9509 -53232.8296 309.4953 -88557.7805 -53040.3009 308.4056 -12778.0256 -410.2137 455074.4263 6.8913 8.0126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2706000 WRITING COORDINATES TO DCD FILE AT STEP 2706000 WRITING COORDINATES TO RESTART FILE AT STEP 2706000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2706000 FINISHED WRITING RESTART VELOCITIES SMD 2706100 -25.9676 -3.48132 -21.8832 0 -0 13.9115 PRESSURE: 2706100 -11534.3 -125.857 -45.983 -125.857 -11155.7 161.115 -76.1684 153.236 -13678.4 GPRESSURE: 2706100 1045.37 -118.824 -110.705 -59.8529 1145.72 -14.0767 -208.949 17.4047 -1110.41 PRESSAVG: 2706100 801.301 7.11515 -32.6648 7.11515 452.233 189.868 -63.3417 183.736 -1275.76 GPRESSAVG: 2706100 804.768 7.86948 -32.5524 1.78852 443.858 183.514 -54.6435 173.474 -1276.99 ENERGY: 2706100 6390.4560 12293.9729 5028.1428 249.1416 -113716.5621 1414.3574 2.7974 0.0000 35083.2375 -53254.4565 307.3775 -88337.6939 -53065.7310 308.9777 -12122.7999 360.2257 454375.4042 -7.4091 -9.4532 SMD 2706200 -25.6255 -3.31884 -21.4502 0 0 -16.2453 PRESSURE: 2706200 -11214.7 413.591 -179.89 413.591 -11862.4 227.863 -207.25 229.486 -13492.9 GPRESSURE: 2706200 705.997 155.766 -181.392 316.703 291.054 143.298 -228.954 72.1313 -1496.12 PRESSAVG: 2706200 842.91 41.8091 5.58752 41.8091 401.577 101.554 -21.4276 96.5682 -1274.85 GPRESSAVG: 2706200 834.366 39.1306 -6.47059 35.1701 398.785 96.5952 -33.4631 104.777 -1282.06 ENERGY: 2706200 6371.0603 12274.3635 5007.9615 259.6029 -113117.7291 967.2857 1.8227 0.0000 35052.2959 -53183.3365 307.1064 -88235.6324 -52997.8482 308.2387 -12189.9787 -166.3580 455889.8056 -10.1203 -16.3020 SMD 2706300 -26.0163 -3.55871 -22.1791 0 -0 34.3287 PRESSURE: 2706300 -10666.8 164.093 -167.96 164.093 -11814.9 157.543 -196.601 157.282 -13438.8 GPRESSURE: 2706300 1004.23 106.35 -3.76622 81.8394 586.16 148.301 -151.997 112.219 -1353.21 PRESSAVG: 2706300 867.895 64.6974 -28.938 64.6974 469.394 176.784 -60.2091 177.696 -1436.36 GPRESSAVG: 2706300 867.848 64.7275 -12.5116 79.6778 474.693 180.163 -62.306 176.363 -1432.11 ENERGY: 2706300 6321.9987 12211.5390 4964.1330 265.1144 -113547.3699 1359.6391 1.6537 0.0000 35266.6852 -53156.6069 308.9848 -88423.2921 -52964.4586 308.4029 -11973.5198 79.0576 454163.4200 -33.0252 -29.8575 SMD 2706400 -25.7897 -3.46856 -22.3158 0 -0 43.7594 PRESSURE: 2706400 -11025.9 171.34 -173.708 171.34 -11584.3 375.572 -184.044 369.467 -13383.7 GPRESSURE: 2706400 1040.35 -185.864 5.31386 -197.108 557.338 129.933 -47.2623 323.606 -1123.32 PRESSAVG: 2706400 948.843 48.6445 -13.6491 48.6445 398.252 153.527 -35.9236 151.866 -1308.97 GPRESSAVG: 2706400 951.427 56.2291 -22.0361 43.97 403.682 156.751 -29.9457 148.229 -1305.59 ENERGY: 2706400 6252.7711 12262.6360 5015.3500 254.8414 -113312.5909 1005.2838 0.7612 0.0000 35317.3868 -53203.5606 309.4290 -88520.9474 -53013.8503 309.0989 -11997.9595 158.1239 455304.0970 12.7071 16.5065 SMD 2706500 -25.4367 -3.46917 -22.6643 0 -0 67.9045 PRESSURE: 2706500 -11449.4 128.639 155.038 128.639 -12206.3 65.541 142.33 64.8161 -13771.4 GPRESSURE: 2706500 464.265 -41.0128 32.5857 -21.3376 5.11631 129.374 -161.38 1.55509 -1918.37 PRESSAVG: 2706500 882.964 -27.4453 57.646 -27.4453 373.638 95.5551 47.3773 91.4185 -1299.03 GPRESSAVG: 2706500 888.36 -29.7541 59.8709 -30.3887 369.423 98.3735 49.2516 96.193 -1294.44 ENERGY: 2706500 6457.5666 12263.4872 4962.5642 253.2889 -113357.6416 1039.6387 0.8519 0.0000 35256.9601 -53123.2839 308.8996 -88380.2440 -52945.6463 308.9651 -12475.6967 -482.9953 456826.6147 -14.1431 -12.2180 SMD 2706600 -26.1145 -3.1856 -22.6783 0 -0 68.8062 PRESSURE: 2706600 -11573.8 -18.6448 243.017 -18.6448 -12058.1 286.084 232.154 288.268 -13116.4 GPRESSURE: 2706600 634.065 29.6847 154.291 3.56189 242.899 105.345 61.7018 64.4553 -1290.53 PRESSAVG: 2706600 856.772 -82.3593 100 -82.3593 423.758 133.033 89.0444 135.831 -1244.25 GPRESSAVG: 2706600 860.28 -84.6268 100.85 -80.0779 423.192 132.305 76.0889 130.788 -1245.3 ENERGY: 2706600 6310.0293 12314.1644 4941.3789 243.3409 -113156.9164 1036.6808 0.4083 0.0000 35098.5756 -53212.3382 307.5119 -88310.9138 -53028.3503 308.9577 -12249.4398 -137.8547 457792.3385 12.0922 12.7254 SMD 2706700 -26.1495 -3.01976 -22.2274 0 -0 37.4045 PRESSURE: 2706700 -11975.5 -137.963 590.725 -137.963 -11365.8 53.4906 581.723 67.3859 -13506.4 GPRESSURE: 2706700 411.86 -115.825 222.953 -240.63 971.933 -46.9052 320.767 -99.931 -1358.29 PRESSAVG: 2706700 887.822 -72.2148 99.842 -72.2148 468.631 27.4715 87.8658 34.1058 -1366.48 GPRESSAVG: 2706700 887.997 -66.6457 95.0924 -70.601 469.163 14.9677 95.1299 38.6421 -1370.34 ENERGY: 2706700 6317.6584 12261.6113 4981.7426 244.5581 -113627.2042 1296.4881 0.5556 0.0000 35271.3915 -53253.1986 309.0260 -88524.5901 -53063.9355 308.4881 -12282.5903 8.5011 455665.5145 -3.3432 -4.3927 SMD 2706800 -26.4433 -2.89674 -22.0599 0 -0 25.6992 PRESSURE: 2706800 -11516.2 88.9067 213.289 88.9067 -12361.6 401.31 206.287 409.076 -13322 GPRESSURE: 2706800 679.456 26.845 -8.79271 60.8732 73.5907 325.68 222.296 316.906 -1277.67 PRESSAVG: 2706800 768.685 -3.05853 130.412 -3.05853 585.139 148.06 121.289 159.809 -1374.27 GPRESSAVG: 2706800 769.18 -3.30658 136.269 -7.07639 579.696 156.782 116.506 164.112 -1373.95 ENERGY: 2706800 6410.9182 12334.9094 5001.7356 243.5768 -113339.4277 1137.5792 0.6402 0.0000 35003.7118 -53206.3566 306.6808 -88210.0684 -53015.5017 308.4566 -12399.9383 -174.8727 456068.6853 -6.8167 -8.3568 SMD 2706900 -25.9019 -2.27086 -22.1524 0 -0 32.055 PRESSURE: 2706900 -11444.7 -62.928 423.865 -62.928 -11891.2 66.2734 436.311 76.1664 -13717.1 GPRESSURE: 2706900 771.823 -94.5726 276.656 -252.349 591.138 134.856 273.596 249.894 -1631.07 PRESSAVG: 2706900 851.632 -59.8323 61.172 -59.8323 557.909 80.9538 65.8011 89.869 -1444.91 GPRESSAVG: 2706900 839.583 -56.3269 55.0709 -67.5298 565.992 78.8549 74.6725 84.2984 -1440.65 ENERGY: 2706900 6378.3316 12307.9473 4952.4730 262.5314 -113065.9206 795.2157 1.0414 0.0000 35151.7231 -53216.6571 307.9775 -88368.3802 -53028.3956 308.4641 -12351.0038 -89.3705 456189.9891 -11.7879 -11.6918 SMD 2707000 -25.4794 -2.59817 -22.3553 0 -0 46.0876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2707000 -11431.6 -141.591 188.854 -141.591 -11365.7 134.899 206.192 141.227 -12998.7 GPRESSURE: 2707000 903.254 -97.5978 124.651 71.5622 906.925 101.838 122.144 224.902 -976.411 PRESSAVG: 2707000 799.225 40.9328 89.0558 40.9328 644.155 102.401 106.308 108.718 -1452.94 GPRESSAVG: 2707000 802.814 33.3095 99.399 51.0333 642.243 93.7167 106.652 116.223 -1449.48 TIMING: 2707000 CPU: 62976.4, 0.0231788/step Wall: 62976.4, 0.0231788/step, 21.2022 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2707000 6419.1351 12219.6119 5014.3474 239.0283 -113308.2884 1248.7879 0.7536 0.0000 35024.6697 -53141.9545 306.8644 -88166.6243 -52960.7079 308.3709 -11932.0007 277.9226 455370.3915 -3.1851 -1.4747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2707000 WRITING COORDINATES TO DCD FILE AT STEP 2707000 WRITING COORDINATES TO RESTART FILE AT STEP 2707000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2707000 FINISHED WRITING RESTART VELOCITIES SMD 2707100 -25.5569 -2.67519 -22.4973 0 -0 55.8811 PRESSURE: 2707100 -11257.6 -318.012 364.675 -318.012 -11418.3 -47.2172 374.837 -37.4413 -13241.9 GPRESSURE: 2707100 1099.98 -234.657 -45.5684 -157.49 792.835 142.015 109.545 124.81 -1044.16 PRESSAVG: 2707100 693.913 -24.9672 157.667 -24.9672 590.051 -60.5286 172.026 -54.9667 -1281.93 GPRESSAVG: 2707100 699.283 -20.3975 145.924 -24.6934 582.565 -50.5119 162.823 -56.0153 -1288.35 ENERGY: 2707100 6317.5553 12247.7908 5038.1165 228.9409 -113832.6219 1423.8691 0.9098 0.0000 35477.2813 -53098.1584 310.8299 -88575.4396 -52910.3126 309.0664 -11972.5918 282.8867 455075.1932 0.6794 -2.1658 SMD 2707200 -25.2919 -2.47705 -22.4231 0 -0 50.656 PRESSURE: 2707200 -11911.3 -201.06 -22.0096 -201.06 -11641.8 -173.157 -21.6862 -166.849 -13472.6 GPRESSURE: 2707200 417.201 -160.035 79.8675 -253.234 430.007 -162.855 -53.4644 65.4788 -1446.74 PRESSAVG: 2707200 592.747 48.0823 160.273 48.0823 665.768 73.6875 162.974 82.3448 -1183.29 GPRESSAVG: 2707200 594.32 48.1303 163.2 46.9128 668.675 64.3266 165.453 75.9971 -1187.56 ENERGY: 2707200 6386.7307 12346.9404 4956.0056 237.2635 -113370.3567 1001.1254 0.2435 0.0000 35331.5359 -53110.5118 309.5529 -88442.0476 -52925.7470 309.6435 -12341.8740 -199.8448 456043.0803 25.0749 25.1445 SMD 2707300 -25.0876 -2.28576 -22.4914 0 -0 55.3349 PRESSURE: 2707300 -11716.5 -48.4125 402.239 -48.4125 -11632.7 131.919 375.36 134.082 -13933.5 GPRESSURE: 2707300 670.107 27.712 99.8736 207.724 525.814 -4.52694 258.877 257.169 -1689.09 PRESSAVG: 2707300 655.747 -20.4661 201.404 -20.4661 520.759 -70.2782 186.713 -64.7198 -1256.02 GPRESSAVG: 2707300 654.209 -30.0497 198.71 -20.6648 523.82 -61.8549 198.884 -62.0791 -1257.37 ENERGY: 2707300 6466.6174 12324.2280 4997.2868 249.7164 -113602.2932 1261.1428 0.9633 0.0000 35155.9690 -53146.3694 308.0147 -88302.3385 -52964.6294 309.1916 -12427.5614 -164.3888 454814.2142 -26.5047 -26.4482 SMD 2707400 -25.1548 -2.26711 -22.4029 0 -0 49.1136 PRESSURE: 2707400 -11850.6 63.1186 47.3606 63.1186 -11514.1 -340.658 21.3852 -336.995 -13358.5 GPRESSURE: 2707400 523.098 219.124 -108.189 241.731 652.027 -336.846 -196.889 -21.4119 -1469.11 PRESSAVG: 2707400 759.986 75.7947 -7.57102 75.7947 561.552 35.1807 -34.2316 40.2174 -1294.13 GPRESSAVG: 2707400 758.627 78.5447 -5.60633 81.4226 551.937 40.1957 -43.261 37.5188 -1292.73 ENERGY: 2707400 6429.5313 12318.3432 5023.9886 245.2139 -113248.1708 909.6804 0.9531 0.0000 35244.9387 -53075.5216 308.7942 -88320.4603 -52890.9043 309.7309 -12241.0733 -97.9950 455096.0214 9.1347 5.9446 SMD 2707500 -25.2131 -2.28248 -22.2929 0 -0 41.404 PRESSURE: 2707500 -11216.2 -447.065 -225.301 -447.065 -11987.3 -26.0862 -241.987 -12.209 -13083.4 GPRESSURE: 2707500 880.702 -111.04 -164.913 -297.685 254.091 41.8839 -164.62 -98.5163 -1184.91 PRESSAVG: 2707500 653.239 50.7806 -8.90757 50.7806 462.317 67.8045 -33.0619 76.2528 -1185.57 GPRESSAVG: 2707500 659.22 50.7821 -1.79208 43.039 473.042 70.5349 -23.1175 73.652 -1194.68 ENERGY: 2707500 6422.6770 12264.8427 5042.9718 250.8446 -113409.5004 1098.7445 0.8381 0.0000 35202.0766 -53126.5051 308.4187 -88328.5817 -52945.6478 309.9835 -12095.6163 -16.7056 454026.5892 -23.3372 -20.8061 SMD 2707600 -25.3126 -2.50145 -22.6151 0 -0 63.721 PRESSURE: 2707600 -11521.5 97.2059 -84.2887 97.2059 -12051.4 319.306 -94.2939 324.437 -13715.9 GPRESSURE: 2707600 650.886 124.203 -120.43 94.3562 104.383 272.289 -138.423 146.567 -1542.09 PRESSAVG: 2707600 655.059 16.465 -44.6242 16.465 445.852 162.749 -52.998 172.365 -1143.75 GPRESSAVG: 2707600 660.689 26.1812 -44.4126 19.1924 454.406 156.41 -54.0041 170.021 -1134.6 ENERGY: 2707600 6522.2341 12124.7196 4916.6961 241.4235 -113592.9035 1162.3296 1.4801 0.0000 35445.5387 -53178.4817 310.5518 -88624.0205 -52995.4032 310.0411 -12429.5972 -262.2737 454468.8465 -14.2805 -6.5016 SMD 2707700 -25.1926 -2.62908 -22.6821 0 -0 68.3052 PRESSURE: 2707700 -11529.2 -15.2657 -265.552 -15.2657 -11711.3 -254.914 -283.598 -259.855 -12866.3 GPRESSURE: 2707700 604.573 -10.4538 -181.633 -27.5028 556.263 -159.758 -195.962 -122.278 -887.038 PRESSAVG: 2707700 647.442 111.168 -86.8742 111.168 463.457 91.1771 -103.498 89.8761 -1026.98 GPRESSAVG: 2707700 633.282 106.167 -87.8039 113.198 455.96 82.081 -102.915 96.1105 -1018.74 ENERGY: 2707700 6291.9835 12200.7224 4961.5599 272.6601 -113184.1833 961.4558 1.6532 0.0000 35255.6987 -53238.4496 308.8885 -88494.1483 -53056.0854 309.0923 -12035.5659 91.2661 455144.5144 27.9728 23.5015 SMD 2707800 -24.9537 -3.18957 -22.8055 0 -0 76.8081 PRESSURE: 2707800 -11139.6 339.998 -175.217 339.998 -11409.9 51.756 -186.658 45.067 -12334.9 GPRESSURE: 2707800 1287.01 264.686 -106.091 284.822 1052.46 -61.9735 77.2021 -143.582 -186.952 PRESSAVG: 2707800 611.608 32.6022 -123.633 32.6022 501.035 117.096 -135.367 110.224 -1205.04 GPRESSAVG: 2707800 615.043 32.8388 -140.421 32.0661 504.338 131.24 -139.443 115.644 -1214.9 ENERGY: 2707800 6315.0716 12196.1035 4968.8618 242.0036 -113768.9278 1553.4694 1.6468 0.0000 35372.1899 -53119.5813 309.9091 -88491.7712 -52927.6838 307.9969 -11628.1345 717.5056 455023.2223 -30.7988 -31.8406 SMD 2707900 -24.2194 -2.9131 -22.464 0 -0 53.0121 PRESSURE: 2707900 -11468.4 -38.2206 83.748 -38.2206 -11538.9 309.706 73.3138 307.425 -13058.8 GPRESSURE: 2707900 435.204 23.0623 -0.0488125 -38.8995 638.147 250.205 -75.6092 202.355 -991.066 PRESSAVG: 2707900 685.329 82.3823 -50.611 82.3823 451.999 141.744 -60.6195 133.782 -1150.15 GPRESSAVG: 2707900 681.501 81.8539 -43.9706 74.9188 455.687 138.885 -69.1057 124.269 -1151.05 ENERGY: 2707900 6399.2566 12170.2430 5028.3217 271.1142 -113509.4303 1229.5056 2.1651 0.0000 35289.7930 -53119.0311 309.1872 -88408.8241 -52935.2419 308.3984 -12022.0301 27.4283 455740.8456 -4.2742 -4.6193 SMD 2708000 -24.0144 -1.92775 -22.0928 0 -0 27.1496 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2708000 -11889.6 -20.1877 199.295 -20.1877 -11690.8 260.585 192.866 264.02 -13335.6 GPRESSURE: 2708000 410.862 -81.5144 -48.3938 15.3923 384.58 177.572 -33.4608 286.894 -1304.91 PRESSAVG: 2708000 628.709 -9.539 12.338 -9.539 643.918 161.657 1.1704 161.736 -1235.35 GPRESSAVG: 2708000 636.262 -20.5972 12.0126 3.55412 636.218 154.766 3.73677 156.672 -1232.71 TIMING: 2708000 CPU: 62999.5, 0.0231405/step Wall: 62999.5, 0.0231405/step, 21.1607 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2708000 6399.3368 12162.5753 4968.7316 248.5548 -113491.5007 1176.2547 2.2218 0.0000 35346.7515 -53187.0742 309.6863 -88533.8256 -53003.3733 309.0864 -12305.3233 -169.8240 455583.8610 12.4268 13.2561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2708000 WRITING COORDINATES TO DCD FILE AT STEP 2708000 WRITING COORDINATES TO RESTART FILE AT STEP 2708000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2708000 FINISHED WRITING RESTART VELOCITIES SMD 2708100 -24.0283 -1.25609 -22.3658 0 -0 46.0497 PRESSURE: 2708100 -11003 -250.045 256.465 -250.045 -11683.2 -316.506 251.055 -312.578 -13380.2 GPRESSURE: 2708100 1422.4 -110.829 32.7345 14.5956 554.134 -48.5125 176.719 -130.939 -1138.05 PRESSAVG: 2708100 693.126 -72.8373 86.2768 -72.8373 582.18 141.57 79.0224 143.938 -1163.59 GPRESSAVG: 2708100 693.411 -61.6544 93.6043 -77.9503 572.143 151.637 77.3754 144.506 -1157.57 ENERGY: 2708100 6392.4526 12261.5210 5019.8128 256.1001 -113683.4436 1308.5180 1.9518 0.0000 35290.3722 -53152.7151 309.1923 -88443.0873 -52966.6978 308.6521 -12022.1382 279.4972 455208.2711 37.2372 35.9937 SMD 2708200 -23.7268 -1.59905 -22.3628 0 -0 45.7721 PRESSURE: 2708200 -12188.5 -542.753 180.868 -542.753 -11708.4 -144.205 179.452 -144.894 -13744.8 GPRESSURE: 2708200 381.412 -293.355 86.5537 -232.202 537.607 -38.5052 81.7266 -195.73 -1610.71 PRESSAVG: 2708200 745.844 -89.71 15.9384 -89.71 494.58 11.6668 13.8851 13.495 -1236.19 GPRESSAVG: 2708200 741.801 -86.4581 19.9422 -92.4865 506.281 6.20931 16.9979 18.1355 -1236.95 ENERGY: 2708200 6323.4969 12187.0600 5038.5090 237.6777 -113472.1715 1153.3046 2.2023 0.0000 35308.4005 -53221.5205 309.3502 -88529.9210 -53025.4773 309.1664 -12547.2385 -230.5633 456376.0103 1.4096 3.7121 LDB: ============= START OF LOAD BALANCING ============== 63048.5 LDB: ============== END OF LOAD BALANCING =============== 63048.5 SMD 2708300 -23.7863 -1.67227 -22.7901 0 -0 75.3943 PRESSURE: 2708300 -11109.8 -202.236 199.383 -202.236 -11099.3 69.7386 203.56 69.3305 -13445.4 GPRESSURE: 2708300 925.78 -175.476 42.4486 -197.681 991.773 -99.2433 -103.005 55.0182 -1144.44 PRESSAVG: 2708300 716.726 -169.282 14.6853 -169.282 580.798 -31.8848 15.3089 -35.2476 -1380.05 GPRESSAVG: 2708300 713.142 -166.507 4.85269 -181.577 581.768 -38.4692 14.0708 -33.8354 -1388.58 ENERGY: 2708300 6368.8317 12178.9880 5070.9678 259.8451 -113614.5368 1371.4014 2.1701 0.0000 35103.9350 -53258.3978 307.5588 -88362.3327 -53075.0579 308.1542 -11884.8201 257.7044 455215.3799 -27.5097 -31.2239 LDB: ============= START OF LOAD BALANCING ============== 63050.8 LDB: TIME 63050.8 LOAD: AVG 1.54434 MAX 1.58858 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25906 LDB: TIME 63050.8 LOAD: AVG 1.54434 MAX 1.58858 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25906 LDB: ============== END OF LOAD BALANCING =============== 63050.8 SMD 2708400 -24.0874 -1.25054 -23.0093 0 -0 90.5546 PRESSURE: 2708400 -12165.3 39.774 116.388 39.774 -12203 112.854 113.05 112.605 -14096.3 GPRESSURE: 2708400 11.8791 175.58 94.8678 8.23424 63.7535 161.059 97.0585 -39.8775 -1710.76 PRESSAVG: 2708400 691.731 -66.0587 9.1358 -66.0587 638.122 -4.27044 9.91082 -3.85092 -1341.55 GPRESSAVG: 2708400 695.892 -72.5783 15.9612 -53.3414 637.979 -4.30983 4.6897 6.36085 -1333.12 ENERGY: 2708400 6371.2215 12307.7702 4947.1199 239.5045 -113417.7872 979.8279 0.6078 0.0000 35320.1981 -53251.5374 309.4536 -88571.7355 -53061.3709 308.2160 -12821.5094 -545.0439 454912.6291 -3.8981 0.2517 SMD 2708500 -24.0033 -1.10455 -22.7736 0 -0 74.1075 PRESSURE: 2708500 -11160.7 -490.79 100.701 -490.79 -11448.2 -182.556 102.692 -172.794 -13794.5 GPRESSURE: 2708500 917.295 -191.795 195.861 -215.677 736.821 -220.187 271.33 -249.127 -1705.85 PRESSAVG: 2708500 809.928 -86.0613 4.1661 -86.0613 557.029 -74.1585 2.65894 -71.6881 -1257.04 GPRESSAVG: 2708500 804.327 -85.315 6.03154 -83.2875 553.557 -76.5093 5.01858 -73.3269 -1270.06 ENERGY: 2708500 6276.6192 12264.9549 5057.4140 260.3488 -113179.6567 843.4249 0.2419 0.0000 35252.2323 -53224.4208 308.8581 -88476.6531 -53034.7229 309.0291 -12134.4635 -17.2441 454908.8886 36.6392 29.2745 SMD 2708600 -23.2942 -1.34778 -22.7366 0 -0 71.4672 PRESSURE: 2708600 -11335 -506.222 360.323 -506.222 -11439 6.74027 361.405 7.76668 -13513.5 GPRESSURE: 2708600 945.88 -248.366 301.885 -263.498 412.628 -25.6381 352.526 183.335 -1534.64 PRESSAVG: 2708600 767.345 -182.222 -16.3656 -182.222 594.787 60.7842 -14.2404 68.9209 -1386.97 GPRESSAVG: 2708600 774.646 -188.224 -24.0993 -176.239 591.25 82.8761 -18.1864 50.6512 -1381.54 ENERGY: 2708600 6329.8203 12202.1008 4959.4188 266.4562 -113346.9405 1012.7678 0.2108 0.0000 35372.8724 -53203.2935 309.9151 -88576.1659 -53020.5936 308.9488 -12095.8389 -58.7106 454835.3964 -8.2794 -5.2139 SMD 2708700 -23.3659 -1.34764 -22.9987 0 -0 89.6041 PRESSURE: 2708700 -11162.1 -40.9074 119.525 -40.9074 -11247.4 -155.257 118.779 -164.384 -13360.4 GPRESSURE: 2708700 836.621 18.464 265.425 -3.96604 786.937 -42.6616 146.099 -136.611 -1220.29 PRESSAVG: 2708700 752.731 -50.6569 61.9194 -50.6569 542.353 -22.6594 63.338 -25.914 -1305.35 GPRESSAVG: 2708700 748.643 -45.0176 58.806 -62.3691 548.568 -43.2221 71.2959 -18.1341 -1304.71 ENERGY: 2708700 6232.6646 12247.1260 5027.3361 238.4864 -113529.5175 1213.8215 1.2482 0.0000 35264.5845 -53304.2500 308.9664 -88568.8345 -53110.0326 309.2841 -11923.3061 134.4230 455295.3794 -3.4212 -2.5012 SMD 2708800 -23.0294 -1.37755 -22.8211 0 -0 77.1968 PRESSURE: 2708800 -11455.5 -358.203 -287.367 -358.203 -11472.2 -60.1492 -283.575 -58.6809 -13540.4 GPRESSURE: 2708800 703.228 -168.136 -186.81 -19.4966 643.947 42.373 -54.4784 -20.2346 -1471.75 PRESSAVG: 2708800 714.674 -81.2509 -8.56508 -81.2509 479.799 -11.0018 -4.11778 -17.6583 -1232.05 GPRESSAVG: 2708800 715.595 -85.9624 -2.88864 -81.8713 478.809 -2.88556 -10.01 -21.906 -1225.42 ENERGY: 2708800 6335.0012 12127.3440 4998.8922 259.2071 -113488.1160 1223.3186 0.5885 0.0000 35161.5560 -53382.2085 308.0637 -88543.7644 -53195.0548 308.4116 -12156.0215 -41.5258 455547.8608 -12.5244 -10.3386 SMD 2708900 -23.2513 -1.78005 -22.8791 0 -0 81.1592 PRESSURE: 2708900 -11523.9 -72.5 -334.052 -72.5 -11842 298.88 -345.622 303.967 -13133 GPRESSURE: 2708900 767.727 -110.499 -171.569 96.7872 318.276 179.133 -105.604 285.937 -1022.94 PRESSAVG: 2708900 691.135 -76.4569 -0.464039 -76.4569 545.14 111.839 -6.87123 113.823 -1273.91 GPRESSAVG: 2708900 702.063 -60.9717 -1.90089 -80.8067 534.361 113.25 6.6342 113.705 -1268.11 ENERGY: 2708900 6345.7470 12196.7586 5012.8638 257.5866 -113757.0330 1287.9980 1.0166 0.0000 35335.2092 -53319.8532 309.5851 -88655.0625 -53138.2777 308.6281 -12166.2594 21.0221 455693.0572 -12.5455 -10.5632 SMD 2709000 -23.1526 -1.66115 -22.9712 0 -0 87.4913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2709000 -11574 -26.9605 -395.955 -26.9605 -11402.1 671.009 -406.615 676.16 -13040.6 GPRESSURE: 2709000 1157.59 -18.72 -193.684 -174.325 769.133 322.866 -69.6235 498.817 -811.537 PRESSAVG: 2709000 754.108 28.5116 -67.9794 28.5116 475.747 88.5186 -82.2702 92.2038 -1289.78 GPRESSAVG: 2709000 747.016 14.326 -65.4258 32.3756 485.465 88.6151 -91.2019 89.8926 -1290.78 TIMING: 2709000 CPU: 63022.6, 0.0231333/step Wall: 63022.6, 0.0231333/step, 21.1477 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2709000 6386.8426 12181.5024 5022.2123 258.8797 -113911.4269 1379.0693 1.3225 0.0000 35349.5190 -53332.0792 309.7105 -88681.5982 -53146.5077 308.4890 -12005.5755 371.7300 454511.4347 -19.9757 -19.4336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2709000 WRITING COORDINATES TO DCD FILE AT STEP 2709000 WRITING COORDINATES TO RESTART FILE AT STEP 2709000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2709000 FINISHED WRITING RESTART VELOCITIES SMD 2709100 -22.9052 -1.61367 -22.8564 0 -0 79.4411 PRESSURE: 2709100 -11906.1 -412.035 -409.381 -412.035 -11618.3 -5.31777 -404.015 -2.3712 -13811.8 GPRESSURE: 2709100 746.986 -227.03 -80.8993 -405.303 611.367 -96.9722 -156.785 120.336 -1388.26 PRESSAVG: 2709100 840.374 -128.598 7.8938 -128.598 570.416 75.5904 9.24151 81.5323 -1329.41 GPRESSAVG: 2709100 839.641 -133.625 4.45561 -115.712 567.991 69.9738 18.2449 85.5728 -1337.34 ENERGY: 2709100 6448.6240 12165.7907 4999.0933 236.4332 -113667.6054 1412.1409 1.6995 0.0000 35044.4892 -53359.3347 307.0380 -88403.8239 -53172.2185 308.5766 -12445.3775 -9.9688 454817.6343 27.1262 23.4314 SMD 2709200 -23.4004 -1.41983 -22.9126 0 -0 83.2782 PRESSURE: 2709200 -11733.4 -376.445 -427.575 -376.445 -11923.5 -256.62 -433.395 -252.673 -14185.7 GPRESSURE: 2709200 562.128 -280.395 -285.319 -356.745 98.6035 -17.6767 -238.065 108.091 -1919.67 PRESSAVG: 2709200 879.476 -172.448 -80.7808 -172.448 438.821 128.856 -84.501 130.9 -1319.01 GPRESSAVG: 2709200 879.162 -159.718 -83.3611 -177.422 439.308 124.06 -84.7273 133.03 -1312.33 ENERGY: 2709200 6329.2539 12283.8046 5010.6962 249.4103 -113447.8341 1087.3022 1.0962 0.0000 35038.2743 -53447.9964 306.9836 -88486.2707 -53262.8726 308.0636 -12614.1931 -419.6451 455929.0199 -0.2375 2.0480 SMD 2709300 -23.3466 -1.1741 -23.0162 0 -0 90.403 PRESSURE: 2709300 -11507.9 -248.445 -115.888 -248.445 -11698.2 -173.653 -124.343 -163.905 -13346.8 GPRESSURE: 2709300 892.636 -148.553 -39.1741 72.3954 707.813 1.89518 -188.539 172.412 -1080.42 PRESSAVG: 2709300 842.128 -136.812 -3.86652 -136.812 481.684 91.7376 -11.2546 101.897 -1433.92 GPRESSAVG: 2709300 836.262 -133.969 -3.78845 -142.627 482.555 96.7061 -21.9411 109.971 -1433.17 ENERGY: 2709300 6273.7029 12213.8642 5019.4494 259.0032 -113570.8630 1341.4138 1.3170 0.0000 35060.9994 -53401.1131 307.1827 -88462.1125 -53217.8701 307.4980 -12184.2778 173.3432 456353.4380 -36.7041 -38.1171 SMD 2709400 -23.3069 -1.56126 -23.2618 0 -0 107.401 PRESSURE: 2709400 -11720.7 -279.81 -508.738 -279.81 -11865.7 182.351 -519.495 189.305 -13939 GPRESSURE: 2709400 717.53 -136.782 -314.098 -258.222 297.229 161.287 -324.158 70.1141 -1500.36 PRESSAVG: 2709400 795.264 -77.071 -149.769 -77.071 543.338 94.4484 -157.828 99.6983 -1318.26 GPRESSAVG: 2709400 795.739 -83.5183 -144.145 -81.6508 542.27 93.1634 -154.715 92.8132 -1324.51 ENERGY: 2709400 6449.6797 12259.4923 5045.3204 249.2504 -113357.9725 1152.7897 1.1238 0.0000 34835.5082 -53364.8081 305.2071 -88200.3163 -53179.2108 307.3811 -12508.4625 -161.8657 455658.1457 6.7793 4.5002 SMD 2709500 -23.2324 -1.80027 -23.2117 0 -0 103.852 PRESSURE: 2709500 -11569.9 217.956 -142.49 217.956 -11510.7 -48.7928 -152.08 -34.5554 -13307.5 GPRESSURE: 2709500 1022.07 278.517 -126.008 81.528 558.199 -121.15 -111.144 55.3125 -1221.16 PRESSAVG: 2709500 859.635 29.2192 11.1043 29.2192 530.317 58.0954 -0.469186 71.1787 -1345.3 GPRESSAVG: 2709500 863.162 28.4122 14.4156 38.3342 527.554 57.2998 -4.47358 67.2236 -1343.82 ENERGY: 2709500 6280.3381 12213.3444 5025.3280 261.5962 -113159.7519 1067.6065 1.6834 0.0000 34979.6345 -53330.2207 306.4698 -88309.8553 -53144.9763 307.5607 -12129.3687 119.7054 456318.8454 14.8854 15.6328 SMD 2709600 -22.7198 -1.65385 -22.8068 0 -0 75.6518 PRESSURE: 2709600 -11576 360.314 219.566 360.314 -11748.9 197.616 212.39 211.336 -13041 GPRESSURE: 2709600 768.009 332.525 280.773 102.69 638.483 -69.9429 244.718 302.426 -1293.33 PRESSAVG: 2709600 753.842 180.31 37.3203 180.31 557.008 69.8116 23.9068 83.672 -1332.2 GPRESSAVG: 2709600 753.949 177.23 23.4836 192.226 568.502 68.3006 26.6029 84.386 -1341.55 ENERGY: 2709600 6322.3873 12153.9582 5011.6676 260.2423 -113636.8280 1310.3108 0.8522 0.0000 35288.0936 -53289.3159 309.1723 -88577.4096 -53105.8489 307.9773 -12121.9848 37.7210 455959.2684 -7.1160 -6.3648 SMD 2709700 -22.9991 -2.15447 -22.4952 0 -0 53.9301 PRESSURE: 2709700 -11442.6 132.393 164.884 132.393 -11608.5 543.056 168.263 563.454 -13557.3 GPRESSURE: 2709700 721.527 112.296 262.144 106.254 782.603 288.862 178.558 316.604 -1391.31 PRESSAVG: 2709700 691.231 94.8317 111.256 94.8317 570.974 199.421 109.326 216.475 -1259.24 GPRESSAVG: 2709700 690.663 103.639 115.023 84.8158 570.011 208.134 109.903 219.682 -1255.35 ENERGY: 2709700 6383.7972 12166.7391 4990.4189 245.3565 -113436.1164 1215.8333 1.5058 0.0000 35171.1881 -53261.2774 308.1481 -88432.4655 -53077.8295 308.6494 -12202.8192 37.6072 457340.9474 0.9880 1.7730 SMD 2709800 -22.957 -2.26154 -22.4093 0 -0 47.8923 PRESSURE: 2709800 -11706.3 56.6677 -44.7034 56.6677 -11569.7 695.282 -39.6343 700.905 -13279.7 GPRESSURE: 2709800 516.052 308.436 -43.9484 172.074 700.291 337.56 38.1703 460.496 -1448.37 PRESSAVG: 2709800 712.308 56.7525 50.5414 56.7525 526.202 149.017 56.3291 157.867 -1333.58 GPRESSAVG: 2709800 708.216 48.5905 61.5085 45.6748 514.277 139.001 50.5842 158.164 -1325.39 ENERGY: 2709800 6387.9411 12190.6208 4973.4326 264.1127 -113290.3248 1213.5350 1.9329 0.0000 34964.6802 -53294.0694 306.3388 -88258.7497 -53107.9495 308.4192 -12185.2322 -77.3433 456422.9228 -31.6903 -34.3005 SMD 2709900 -22.4594 -2.30841 -22.6876 0 -0 67.16 PRESSURE: 2709900 -11848.2 -333.873 -133.483 -333.873 -11392.4 43.3407 -131.123 50.376 -13256.6 GPRESSURE: 2709900 522.911 -136.916 56.4837 -125.746 819.956 -32.2658 -69.4077 -65.8609 -1316.88 PRESSAVG: 2709900 643.074 58.0468 105.222 58.0468 597.155 158.126 108.774 161.618 -1156.88 GPRESSAVG: 2709900 641.148 67.6424 92.8935 63.7676 603.219 172.55 111.489 164.563 -1161.63 ENERGY: 2709900 6369.8661 12235.1579 5052.9487 256.2450 -113275.5722 1110.9902 0.9409 0.0000 34932.6739 -53316.7495 306.0584 -88249.4234 -53131.7171 308.3727 -12165.7500 8.6626 455956.7237 27.7834 27.5781 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2710000 -22.5542 -2.10993 -22.9168 0 -0 83.0148 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2710000 -11469.2 -114.084 -487.598 -114.084 -12016.4 228.964 -479.756 229.816 -13648.5 GPRESSURE: 2710000 905.917 23.7622 -170.45 -328.38 364.964 260.581 -381.406 59.2739 -1331.97 PRESSAVG: 2710000 692.968 99.0531 60.7258 99.0531 493.372 140.448 63.4465 143.968 -1184.23 GPRESSAVG: 2710000 702.801 96.6241 70.7229 98.1892 493.306 136.102 58.8166 143.031 -1184.84 TIMING: 2710000 CPU: 63045.8, 0.0231435/step Wall: 63045.8, 0.0231435/step, 21.1506 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710000 6385.7360 12219.4745 5004.9343 239.6920 -113407.6713 1052.3648 0.6404 0.0000 35374.5721 -53130.2572 309.9300 -88504.8293 -52947.1601 308.9913 -12378.0196 -20.3639 456431.6269 0.7035 3.7568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2710000 WRITING COORDINATES TO DCD FILE AT STEP 2710000 WRITING COORDINATES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART VELOCITIES SMD 2710100 -22.5925 -2.18717 -22.9399 0 -0 84.5512 PRESSURE: 2710100 -11724.7 169.332 -306.392 169.332 -11959.4 -123.378 -301.299 -112.188 -13326.1 GPRESSURE: 2710100 371.883 175.343 -181.088 81.3897 182.367 -56.0834 -25.7971 -38.5866 -1273.56 PRESSAVG: 2710100 780.779 29.1569 17.4431 29.1569 410.393 90.5328 24.1456 95.6313 -1234.36 GPRESSAVG: 2710100 777.242 22.2419 9.59692 28.6472 405.782 93.7088 23.2645 90.8844 -1235.27 ENERGY: 2710100 6284.3907 12243.3774 5025.3700 244.6332 -113135.4956 1034.0804 2.6592 0.0000 35165.3484 -53135.6363 308.0969 -88300.9847 -52944.2033 309.1693 -12336.7292 -239.7689 457359.9894 -14.3973 -17.4160 SMD 2710200 -22.8603 -2.08976 -23.2309 0 -0 104.699 PRESSURE: 2710200 -11882.8 112.768 -16.9958 112.768 -12020.5 108.768 -37.8592 122.833 -13885.2 GPRESSURE: 2710200 300.66 215.705 71.4386 223.627 238.09 29.9838 68.8188 109.827 -1646.16 PRESSAVG: 2710200 708.025 151.278 0.804702 151.278 510.546 -29.5662 -5.02343 -18.5387 -1165.6 GPRESSAVG: 2710200 704.749 144.054 2.6146 155.772 510.458 -24.8503 3.73368 -20.8944 -1165.8 ENERGY: 2710200 6419.0290 12156.1619 4997.9678 245.5910 -113178.7730 1046.6284 2.7431 0.0000 35217.5722 -53093.0795 308.5545 -88310.6517 -52912.5416 309.4910 -12596.1601 -369.1381 456813.0014 17.6559 16.4676 SMD 2710300 -23.0052 -2.18574 -22.9432 0 -0 84.6411 PRESSURE: 2710300 -11485.4 157.477 -369.753 157.477 -11994 327.925 -392.541 342.351 -13015.3 GPRESSURE: 2710300 655.866 -8.13944 -352.182 29.1997 159.076 226.153 -282.417 292.19 -1014.81 PRESSAVG: 2710300 723.132 163.007 -44.6768 163.007 515.764 119.399 -67.1787 132.412 -1188.07 GPRESSAVG: 2710300 712.266 177.819 -38.9717 161.039 521.226 111.016 -78.5369 141.025 -1186.71 ENERGY: 2710300 6252.3755 12289.3537 5030.5931 236.5467 -113076.7835 901.0938 2.1871 0.0000 35339.7470 -53024.8867 309.6249 -88364.6337 -52834.4006 308.5331 -12164.9001 -66.6227 456872.3509 16.9417 15.5931 SMD 2710400 -23.0314 -2.15688 -22.6071 0 -0 61.2153 PRESSURE: 2710400 -11508 509.704 269.075 509.704 -11991.1 609.327 256.827 620.068 -13483.1 GPRESSURE: 2710400 495.741 305.443 231.369 236.1 154.264 273.909 214.487 234.336 -1403.16 PRESSAVG: 2710400 731.602 93.8995 90.2158 93.8995 472.519 34.4856 69.3532 49.4301 -1163.54 GPRESSAVG: 2710400 741.407 89.9321 84.4668 90.9093 472.436 28.7128 85.8435 42.7053 -1165.05 ENERGY: 2710400 6338.1974 12270.2431 4979.0645 256.7470 -113129.0361 1116.8592 1.8859 0.0000 35224.7991 -52941.2399 308.6178 -88166.0390 -52757.5896 309.4321 -12327.3722 -251.0531 456615.8348 13.5275 16.2657 SMD 2710500 -22.6618 -2.25856 -22.9959 0 -0 88.1641 PRESSURE: 2710500 -10820.9 234.947 157.062 234.947 -11054.6 -141.787 154.905 -131.367 -13310.3 GPRESSURE: 2710500 1278.08 414.512 195.421 331.899 903.345 -254.045 126.729 -137.521 -1149.38 PRESSAVG: 2710500 764.629 60.7154 104.727 60.7154 609.378 22.2965 100.133 34.2662 -1382.94 GPRESSAVG: 2710500 776.426 61.102 104.114 69.4862 606.001 26.247 82.0745 37.2127 -1382.64 ENERGY: 2710500 6320.1108 12384.8789 4917.4770 226.2364 -113398.9600 1369.1188 2.9169 0.0000 35319.6155 -52858.6056 309.4485 -88178.2211 -52682.4255 310.2055 -11728.6286 344.0131 456288.9119 -2.9772 -0.0696 SMD 2710600 -22.8815 -2.55772 -23.185 0 -0 101.23 PRESSURE: 2710600 -11583.2 83.4588 -77.1468 83.4588 -11715.8 -29.7308 -70.4059 -20.8336 -13709.7 GPRESSURE: 2710600 595.533 107.249 -21.2196 48.3012 341.375 118.175 -148.227 -19.6685 -1667.18 PRESSAVG: 2710600 876.454 44.4777 174.587 44.4777 492.511 63.8537 177.998 72.9552 -1284.07 GPRESSAVG: 2710600 867.458 39.5269 182.075 36.8301 490.787 64.9956 187.501 80.0991 -1278.25 ENERGY: 2710600 6371.7697 12343.3680 4934.1589 250.4129 -113107.7977 906.4308 2.9665 0.0000 35433.0907 -52865.6001 310.4427 -88298.6909 -52676.3161 310.3124 -12336.2548 -243.4225 457102.6957 28.2994 26.6657 SMD 2710700 -22.801 -2.44814 -22.8058 0 -0 74.8173 PRESSURE: 2710700 -11546.3 96.3806 443.195 96.3806 -11317.2 97.6188 451.111 97.6477 -13110 GPRESSURE: 2710700 824.949 123.888 308.71 142.288 619.087 165.953 277.157 57.8257 -1119.95 PRESSAVG: 2710700 765.533 87.6058 97.8776 87.6058 414.761 31.4562 107.147 34.1343 -1261.14 GPRESSAVG: 2710700 768.106 95.3745 94.932 87.4864 414.063 25.5324 112.165 31.2754 -1264.86 ENERGY: 2710700 6347.4460 12390.0677 4941.7653 234.6521 -113372.1819 1249.8680 1.9113 0.0000 35231.2939 -52975.1776 308.6747 -88206.4715 -52793.2087 309.4404 -11991.1422 108.0273 456300.2316 -26.9487 -27.5646 SMD 2710800 -22.9409 -2.47755 -22.9258 0 -0 83.0855 PRESSURE: 2710800 -12082.3 218.742 271.268 218.742 -12214.4 139.628 269.894 143.141 -13420 GPRESSURE: 2710800 211.643 43.2614 241.767 172.265 64.638 120.849 183.854 195.016 -1452.77 PRESSAVG: 2710800 709.292 122.295 79.6426 122.295 398.732 100.241 82.8805 102.801 -1098.53 GPRESSAVG: 2710800 702.834 116.784 81.9692 117.348 405.33 108.638 89.5268 104.287 -1099.07 ENERGY: 2710800 6452.3457 12280.3694 5024.1087 253.3834 -113289.1081 1161.1741 2.0964 0.0000 35128.6625 -52986.9679 307.7755 -88115.6304 -52802.9012 309.9472 -12572.2282 -392.1630 456368.0904 3.1663 3.0316 SMD 2710900 -23.1967 -2.36291 -23.0404 0 -0 90.9755 PRESSURE: 2710900 -11661.8 -355.787 -366.091 -355.787 -11834.5 -5.20872 -367.129 -6.102 -12500.6 GPRESSURE: 2710900 896.746 -96.5724 -259.498 -131.519 781.458 142.221 -182.003 39.5492 -530.54 PRESSAVG: 2710900 664.801 -4.24389 24.8858 -4.24389 393.477 37.5345 20.2889 39.5393 -1178.39 GPRESSAVG: 2710900 674.895 -8.6445 26.9194 9.40137 388.912 40.8355 10.4144 37.649 -1178.33 ENERGY: 2710900 6432.3920 12274.8173 5001.2016 229.7577 -113444.9894 1243.4605 0.6159 0.0000 35225.9382 -53036.8061 308.6278 -88262.7444 -52852.4863 309.4139 -11998.9755 382.5550 454803.7724 -40.0377 -38.1734 SMD 2711000 -23.0472 -2.65263 -23.183 0 -0 100.813 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2711000 -11407.6 -41.0101 336.695 -41.0101 -12193.3 83.165 332.749 86.8136 -13198.7 GPRESSURE: 2711000 831.735 81.8006 241.417 6.26364 148.471 21.9894 289.471 -6.97804 -1071.15 PRESSAVG: 2711000 824.398 16.826 38.461 16.826 463.214 7.17064 37.0493 9.35633 -1187.64 GPRESSAVG: 2711000 822.56 8.8393 27.2617 14.6949 458.493 -2.68009 39.6549 -3.72651 -1187.1 TIMING: 2711000 CPU: 63069, 0.0232318/step Wall: 63069, 0.0232318/step, 21.2248 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2711000 6333.5573 12271.3657 4981.1081 238.1203 -113320.2064 1271.4865 0.9161 0.0000 35255.2849 -52968.3674 308.8849 -88223.6524 -52779.1808 309.3572 -12266.5511 -30.3132 454644.9663 33.3226 31.3168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2711000 WRITING COORDINATES TO DCD FILE AT STEP 2711000 WRITING COORDINATES TO RESTART FILE AT STEP 2711000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2711000 FINISHED WRITING RESTART VELOCITIES SMD 2711100 -22.9291 -2.37859 -23.3705 0 -0 113.769 PRESSURE: 2711100 -11184.9 -65.8069 -24.9985 -65.8069 -11732.4 -21.6233 -21.1351 -16.1346 -13055.1 GPRESSURE: 2711100 1080.64 35.8663 71.1425 -12.2168 341.818 -62.8458 -18.4789 -61.1039 -1210.2 PRESSAVG: 2711100 744.374 43.548 2.72756 43.548 469.2 -15.5068 6.15605 -11.2998 -1185.96 GPRESSAVG: 2711100 737.476 52.1902 14.3041 38.6401 463.752 -16.603 5.35023 -12.8726 -1176.5 ENERGY: 2711100 6257.6034 12284.2769 5002.3309 255.2591 -113371.7942 1081.2411 3.3286 0.0000 35551.3868 -52936.3674 311.4791 -88487.7542 -52746.6598 309.8226 -11990.8195 70.7552 455091.0438 9.2052 8.2427 SMD 2711200 -22.7403 -2.00138 -22.9342 0 -0 83.3914 PRESSURE: 2711200 -11356 -29.1728 -38.2304 -29.1728 -11856.6 -277.778 -30.3833 -277.644 -13246.1 GPRESSURE: 2711200 626.242 -32.1502 30.4404 12.0788 414.645 60.7023 13.0333 -235.35 -1484.11 PRESSAVG: 2711200 701.477 20.5523 62.5965 20.5523 457.97 6.45964 66.5846 7.97438 -1111.74 GPRESSAVG: 2711200 710.527 24.0715 59.3916 10.3968 467.07 13.8522 67.9013 8.07131 -1121.27 ENERGY: 2711200 6370.6562 12230.2194 5040.9219 229.3803 -113368.2110 953.7405 1.4722 0.0000 35626.5139 -52915.3065 312.1374 -88541.8204 -52725.3654 310.4792 -12152.8628 -147.7397 455680.0641 15.9034 18.7760 SMD 2711300 -22.5849 -2.08726 -22.9616 0 -0 85.2196 PRESSURE: 2711300 -11333.8 -118.215 -153.324 -118.215 -11671.8 -3.52828 -145.038 0.420093 -12905.5 GPRESSURE: 2711300 947.44 -83.5936 -106.867 34.6777 341.192 229.666 -65.3105 192.299 -928.216 PRESSAVG: 2711300 847.012 -61.584 118.746 -61.584 398.946 27.336 126.58 30.3571 -1252 GPRESSAVG: 2711300 849.105 -66.3084 114.417 -61.6237 406.131 23.1635 126.019 41.3233 -1250.71 ENERGY: 2711300 6268.5758 12390.3348 5035.8811 246.2120 -113282.7009 1121.4033 1.5451 0.0000 35248.8481 -52969.9007 308.8285 -88218.7488 -52789.9227 309.9478 -11970.3478 120.1388 454713.7509 -2.0137 1.5078 SMD 2711400 -23.0779 -2.51977 -23.5075 0 -0 123.08 PRESSURE: 2711400 -12024.1 -171.478 91.3713 -171.478 -11948.1 186.767 96.4073 190.232 -13441.8 GPRESSURE: 2711400 392.851 -115.894 143.568 -121.523 268.277 167.783 8.8885 -20.8995 -1266.5 PRESSAVG: 2711400 752.188 -49.3491 158.945 -49.3491 395.02 117.129 168.335 119.525 -1178.51 GPRESSAVG: 2711400 752.293 -39.1661 158.454 -46.6404 389.435 119.861 154.069 115.66 -1178.25 ENERGY: 2711400 6381.7468 12233.2420 5000.2354 249.1177 -113627.8456 1341.5156 2.5488 0.0000 35401.6226 -53017.8168 310.1670 -88419.4394 -52830.5035 310.0387 -12471.3392 -201.7898 455387.5655 -10.4333 -12.1740 SMD 2711500 -23.3599 -2.61783 -23.3773 0 -0 113.969 PRESSURE: 2711500 -11520.2 163.391 -13.3665 163.391 -11595.6 194.22 -13.7835 201.782 -13150.8 GPRESSURE: 2711500 671.657 21.4282 -106.737 128.396 1020.03 83.9129 63.0245 162.891 -904.536 PRESSAVG: 2711500 723.847 11.8087 7.74641 11.8087 409.722 1.37135 10.6826 3.90617 -1155.47 GPRESSAVG: 2711500 722.183 10.8067 2.60631 16.8024 405.106 5.09649 21.8925 -2.98165 -1149.05 ENERGY: 2711500 6349.8091 12381.7100 5005.6895 244.7590 -113569.6673 1292.6297 2.4961 0.0000 35128.7833 -53163.7906 307.7766 -88292.5739 -52982.1749 309.8099 -12088.8654 262.3833 454787.2545 -7.3008 -7.2544 SMD 2711600 -23.2527 -2.03483 -22.8884 0 -0 79.9312 PRESSURE: 2711600 -11803.8 -39.4355 162.882 -39.4355 -11626.6 197.967 172.633 201.92 -13066.6 GPRESSURE: 2711600 812.967 54.8547 195.526 -102.625 775.157 162.559 124.831 285.696 -1043.85 PRESSAVG: 2711600 714.205 -11.4661 -1.96622 -11.4661 507.969 107.269 3.99704 112.93 -1325.99 GPRESSAVG: 2711600 703.845 -11.7182 2.70106 -14.1142 516.742 100.997 10.0306 110.941 -1327.11 ENERGY: 2711600 6343.7497 12179.2390 5015.3351 260.5584 -113560.1903 1285.0807 2.9359 0.0000 35162.2022 -53311.0894 308.0693 -88473.2916 -53128.3742 308.9759 -12165.6775 181.4232 454744.3166 -34.6046 -35.5076 SMD 2711700 -23.3977 -2.38688 -23.0542 0 -0 91.3773 PRESSURE: 2711700 -11846.3 -391.939 158.211 -391.939 -11753.3 322.093 171.023 314.752 -13372.4 GPRESSURE: 2711700 706.825 -147.882 -10.0391 -249.774 581.18 281.59 157.8 164.727 -1234.88 PRESSAVG: 2711700 637.64 -38.2291 142.497 -38.2291 518.95 105.687 155.057 104.219 -1185.97 GPRESSAVG: 2711700 648.725 -36.7456 144.582 -18.5468 514.712 100.021 152.847 115.934 -1197.3 ENERGY: 2711700 6404.1331 12202.3618 4969.1233 246.9361 -113602.8198 1329.3847 2.2632 0.0000 35137.6621 -53310.9556 307.8543 -88448.6177 -53124.2475 308.4213 -12324.0251 17.7085 454627.7393 -9.7925 -11.2890 SMD 2711800 -23.5191 -2.37433 -23.3224 0 -0 109.947 PRESSURE: 2711800 -11829.7 14.7343 367.202 14.7343 -11252.7 99.2607 376.618 91.5951 -13325 GPRESSURE: 2711800 595.878 -75.6364 278.065 -21.7794 832.987 -44.7446 159.137 158.721 -1191.54 PRESSAVG: 2711800 736.843 31.526 127.137 31.526 531.552 47.2382 138.253 40.0968 -1262.1 GPRESSAVG: 2711800 732.243 22.8699 127.013 26.1084 534.356 46.0898 131.443 36.1916 -1258.77 ENERGY: 2711800 6349.3189 12359.0736 4975.7772 248.6336 -113563.6494 1188.4554 1.8348 0.0000 35140.5171 -53300.0389 307.8794 -88440.5560 -53114.1830 307.9900 -12135.7930 79.1086 455325.7305 2.0995 2.6109 SMD 2711900 -23.6877 -2.61384 -23.6042 0 -0 129.454 PRESSURE: 2711900 -11425.4 124.78 73.743 124.78 -11200.4 216.124 90.9553 220.594 -13071.1 GPRESSURE: 2711900 913.26 26.9172 152.098 20.8724 819.508 252.758 134.696 120.973 -1124.97 PRESSAVG: 2711900 746.114 38.5376 131.295 38.5376 553.757 54.9408 143.793 53.8272 -1329.69 GPRESSAVG: 2711900 744.29 31.3137 132.43 27.1141 545.467 52.9285 155.757 55.692 -1320.67 ENERGY: 2711900 6392.3602 12269.9653 5002.2130 264.5625 -113659.6796 1334.9179 1.7462 0.0000 35100.2965 -53293.6179 307.5270 -88393.9145 -53104.1968 307.5259 -11898.9331 202.5993 454895.0296 -9.9383 -10.3039 SMD 2712000 -23.8163 -2.56636 -23.7812 0 -0 141.683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2712000 -11582.8 226.898 331.804 226.898 -11581.3 43.4425 350.454 52.2179 -13518.8 GPRESSURE: 2712000 958.681 -66.5543 350.837 206.94 822.106 -13.3182 264.469 44.6703 -1385.99 PRESSAVG: 2712000 806.001 75.5381 97.3415 75.5381 381.422 71.4817 115.553 78.0218 -1219.52 GPRESSAVG: 2712000 804.255 80.4118 105.165 78.5918 385.167 80.7132 105.147 76.9909 -1211.3 TIMING: 2712000 CPU: 63092.2, 0.0232157/step Wall: 63092.2, 0.0232157/step, 21.2037 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2712000 6340.4199 12275.4134 5024.6591 247.0721 -113534.9005 1233.6436 1.6933 0.0000 35062.0914 -53349.9078 307.1922 -88411.9991 -53167.5261 307.7531 -12227.6499 131.5992 455651.1666 -10.7005 -7.2915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2712000 WRITING COORDINATES TO DCD FILE AT STEP 2712000 WRITING COORDINATES TO RESTART FILE AT STEP 2712000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2712000 FINISHED WRITING RESTART VELOCITIES SMD 2712100 -23.5979 -2.23747 -23.5502 0 -0 125.564 PRESSURE: 2712100 -11700.4 133.475 45.9943 133.475 -11838.4 11.6095 41.9072 19.1874 -13491.6 GPRESSURE: 2712100 934.147 -3.66833 -174.869 -122.96 673.41 45.8868 22.2305 109.92 -1362.95 PRESSAVG: 2712100 814.027 54.5336 175.981 54.5336 413.869 24.4946 182.979 32.5671 -1276.75 GPRESSAVG: 2712100 815.564 62.8166 160.805 52.5128 425.932 24.6312 174.867 37.7049 -1282.24 ENERGY: 2712100 6272.9824 12223.7922 4991.0200 256.1391 -113749.8754 1262.4197 1.5727 0.0000 35431.8143 -53310.1351 310.4315 -88741.9493 -53124.1119 308.4603 -12343.4581 81.5345 454355.8421 -16.2863 -13.5806 SMD 2712200 -23.0654 -1.76616 -23.887 0 -0 148.89 PRESSURE: 2712200 -12550.7 -37.9187 22.3402 -37.9187 -11828.8 142.541 17.1315 158.025 -14075.8 GPRESSURE: 2712200 91.0183 13.0247 89.4556 106.039 154.357 -132.194 72.0348 -13.1915 -1737.58 PRESSAVG: 2712200 772.112 12.2529 50.6101 12.2529 596.491 -18.9986 45.0636 -3.46575 -1354.85 GPRESSAVG: 2712200 775.797 14.2445 67.2671 8.92501 575.413 -12.1556 55.0047 -13.1958 -1354.34 ENERGY: 2712200 6417.5372 12307.0463 5007.4767 250.7234 -113693.5687 1177.5720 1.4924 0.0000 35127.3253 -53404.3955 307.7638 -88531.7208 -53220.2190 309.2491 -12818.4455 -497.4001 454463.9221 4.5836 -1.0445 LDB: ============= START OF LOAD BALANCING ============== 63141.3 LDB: ============== END OF LOAD BALANCING =============== 63141.3 SMD 2712300 -23.3349 -2.01114 -23.6039 0 -0 129.154 PRESSURE: 2712300 -11870.2 159.673 33.3759 159.673 -11620.9 -447.138 40.9465 -429.899 -13416.2 GPRESSURE: 2712300 690.595 179.341 -17.3207 341.043 969.296 -218.276 171.806 -282.97 -978.568 PRESSAVG: 2712300 707.545 52.9904 140.405 52.9904 486.15 -59.9677 143.452 -44.5902 -1105.99 GPRESSAVG: 2712300 708.619 45.7712 135.57 62.7521 493.022 -68.7438 136.535 -30.4509 -1109.71 ENERGY: 2712300 6323.7591 12158.6422 5028.9521 246.0069 -113659.6271 1250.8644 1.2451 0.0000 35196.5699 -53453.5874 308.3705 -88650.1573 -53263.4174 307.8702 -12302.4360 227.1076 453359.8227 29.2335 30.6432 LDB: ============= START OF LOAD BALANCING ============== 63143.6 LDB: TIME 63143.6 LOAD: AVG 1.54432 MAX 1.57942 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.261 LDB: TIME 63143.6 LOAD: AVG 1.54432 MAX 1.57942 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.261 LDB: ============== END OF LOAD BALANCING =============== 63143.6 SMD 2712400 -23.0374 -2.64689 -23.3292 0 -0 109.999 PRESSURE: 2712400 -12201.1 -325.432 65.7644 -325.432 -12330 -522.994 83.3222 -524.367 -13650.1 GPRESSURE: 2712400 203.237 -421.511 48.0754 -308.863 -162.369 -295.01 84.9588 -161.236 -1500.44 PRESSAVG: 2712400 677.077 9.47192 34.9681 9.47192 485.552 -137.738 47.6759 -127.56 -1142.12 GPRESSAVG: 2712400 673.768 8.72137 32.5216 -1.07269 483.739 -131.372 60.8324 -142.886 -1145.97 ENERGY: 2712400 6331.4197 12280.1900 4991.2182 263.8878 -113222.3029 793.8999 2.1825 0.0000 35264.3667 -53295.1383 308.9644 -88559.5050 -53107.1251 308.2242 -12727.0834 -486.5250 455254.3625 6.8361 3.8455 SMD 2712500 -23.287 -2.71728 -23.0641 0 -0 91.5114 PRESSURE: 2712500 -11304.5 186.481 85.2884 186.481 -11523.9 -473.117 97.1268 -472.557 -13233 GPRESSURE: 2712500 1154.83 261.944 169.973 108.417 550.607 -237.493 139.926 -194.798 -1249.19 PRESSAVG: 2712500 774.412 0.566517 89.9122 0.566517 450.645 -12.7778 102.888 -13.8754 -1190.72 GPRESSAVG: 2712500 768.684 -2.3848 85.31 1.89133 449.79 -14.9966 109.091 -5.17288 -1191.81 ENERGY: 2712500 6387.3682 12350.0607 5006.0496 232.3240 -113802.2421 1384.5959 1.6122 0.0000 35141.3540 -53298.8775 307.8867 -88440.2315 -53113.5802 308.6509 -12020.4678 152.0811 454960.7494 11.4447 8.8863 SMD 2712600 -23.4639 -2.5138 -23.0795 0 -0 92.5132 PRESSURE: 2712600 -11381.9 -139.533 -303.458 -139.533 -11281.5 -284.671 -288.914 -289.322 -13181.1 GPRESSURE: 2712600 968.148 -17.1869 -166.857 -65.1868 1031.07 -333.839 -336.482 -262.267 -1028.92 PRESSAVG: 2712600 758.564 -50.7871 74.5471 -50.7871 418.572 -50.9992 91.2239 -54.0865 -1224.36 GPRESSAVG: 2712600 768.369 -47.7873 81.6726 -37.4764 425.071 -54.4707 84.0308 -67.9038 -1220.56 ENERGY: 2712600 6309.0658 12258.4211 4945.1680 245.5574 -113616.7039 1346.8607 1.3606 0.0000 35137.0845 -53373.1857 307.8493 -88510.2703 -53188.4807 308.4223 -11948.1544 323.4353 454148.2687 -15.7407 -9.0388 SMD 2712700 -23.0181 -2.59408 -23.2071 0 -0 101.31 PRESSURE: 2712700 -11109.2 213.543 -0.0268039 213.543 -11383.5 -18.7818 19.5355 -20.8943 -12915 GPRESSURE: 2712700 1040.37 27.6306 11.9865 40.7035 890.266 71.9104 -45.6939 66.0214 -861.665 PRESSAVG: 2712700 805.514 22.4979 -7.22248 22.4979 408.473 -101.131 8.98829 -104.299 -1215.99 GPRESSAVG: 2712700 800.592 28.679 -1.63289 5.07892 407.94 -95.4686 14.117 -110.918 -1219.84 ENERGY: 2712700 6288.1988 12268.1780 5050.1945 251.5476 -113865.7088 1428.0078 2.3709 0.0000 35214.3769 -53362.8343 308.5265 -88577.2112 -53168.5914 308.3490 -11802.5740 356.3248 455097.0356 -0.6664 -3.7692 SMD 2712800 -22.963 -2.84321 -23.3739 0 -0 112.827 PRESSURE: 2712800 -11587 113.858 -153.683 113.858 -11944.5 -253.833 -159.052 -253.543 -13070.8 GPRESSURE: 2712800 688.582 26.4131 -54.7076 129.685 697.667 -363.461 -9.39442 -229.97 -866.193 PRESSAVG: 2712800 753.363 -52.0727 54.4008 -52.0727 453.818 -96.7133 62.6443 -96.9379 -1234.07 GPRESSAVG: 2712800 749.271 -51.1257 46.6468 -44.0714 458.588 -95.0183 55.6636 -91.4895 -1230.89 ENERGY: 2712800 6457.1597 12185.1636 5023.1145 250.0764 -113822.7942 1342.4312 2.5307 0.0000 35238.4384 -53323.8798 308.7373 -88562.3181 -53141.3333 308.4919 -12200.7808 173.3517 454292.2583 -8.9631 -7.6780 SMD 2712900 -23.3276 -2.71908 -23.3137 0 -0 108.572 PRESSURE: 2712900 -11497.5 163.162 -104.555 163.162 -12203.2 -176.357 -111.07 -186.557 -13263.8 GPRESSURE: 2712900 849.584 165.211 193.504 -55.8772 520.402 -190.096 83.5813 -264.662 -974.756 PRESSAVG: 2712900 806.317 -14.3675 20.8603 -14.3675 395.73 -60.6304 14.6013 -65.6946 -1137.39 GPRESSAVG: 2712900 816.918 -27.844 23.7009 -10.8405 383.792 -67.0917 12.6264 -54.8423 -1130.83 ENERGY: 2712900 6311.6106 12316.9119 5065.5032 262.6717 -114178.3803 1658.8773 1.3561 0.0000 35169.5309 -53391.9185 308.1336 -88561.4495 -53206.4429 308.6398 -12321.4733 131.7434 454038.2822 21.5510 23.2925 SMD 2713000 -23.6107 -2.71226 -23.3252 0 -0 109.306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2713000 -10845.1 -48.8676 42.0499 -48.8676 -12225.6 -4.34023 21.8654 -7.4909 -12792.7 GPRESSURE: 2713000 1252.98 -97.5604 2.47926 -117.065 513.621 52.0189 -84.6476 -29.8306 -872.349 PRESSAVG: 2713000 827.917 -23.4548 115.212 -23.4548 332.73 -70.5589 106.602 -74.9973 -1120.12 GPRESSAVG: 2713000 832.597 -20.5898 104.789 -24.1006 339.24 -71.0887 117.628 -71.375 -1134.1 TIMING: 2713000 CPU: 63115.4, 0.0232013/step Wall: 63115.4, 0.0232013/step, 21.1841 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2713000 6227.6575 12267.0008 5009.5427 241.1626 -113495.1006 1193.1160 0.7320 0.0000 35200.9485 -53354.9407 308.4088 -88555.8891 -53165.0900 308.1135 -11954.4970 298.0832 454790.2485 13.5103 12.5775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2713000 WRITING COORDINATES TO DCD FILE AT STEP 2713000 WRITING COORDINATES TO RESTART FILE AT STEP 2713000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2713000 FINISHED WRITING RESTART VELOCITIES SMD 2713100 -23.5058 -2.43214 -23.2973 0 -0 107.296 PRESSURE: 2713100 -11283.4 3.56823 205.924 3.56823 -11431.4 34.86 196.782 31.4543 -13277.2 GPRESSURE: 2713100 1041.18 185.707 220.251 -20.3002 1038.57 111.331 156.306 45.2241 -966.682 PRESSAVG: 2713100 766.48 -18.158 113.329 -18.158 453.056 3.72429 99.7742 -3.4239 -1177.52 GPRESSAVG: 2713100 758.811 -16.3444 119.593 -16.1859 450.824 5.77987 92.5994 -7.18648 -1174.11 ENERGY: 2713100 6373.8989 12227.4609 4995.1360 247.3654 -113815.1849 1396.5365 1.0110 0.0000 35264.1522 -53309.6240 308.9626 -88573.7762 -53125.0741 307.9502 -11997.3347 371.0232 454673.0665 14.0045 11.8428 SMD 2713200 -23.7774 -2.27417 -23.1559 0 -0 97.4048 PRESSURE: 2713200 -12095.5 -241.76 -123.879 -241.76 -12157 -133.445 -138.682 -134.345 -13239.5 GPRESSURE: 2713200 602.314 -95.826 103.853 -224.644 310.072 -49.4907 73.7229 11.322 -1105.93 PRESSAVG: 2713200 773.648 -41.3472 63.12 -41.3472 375.256 17.2122 50.8927 19.8902 -1135.63 GPRESSAVG: 2713200 774.754 -27.923 79.6081 -38.7004 374.743 19.82 47.9726 21.3138 -1136.83 ENERGY: 2713200 6401.2211 12264.6400 5034.9566 235.4063 -113329.1103 1060.9978 2.1112 0.0000 35100.6717 -53229.1057 307.5303 -88329.7774 -53045.2024 308.3447 -12497.3401 -64.5158 456588.5871 4.4254 4.2208 SMD 2713300 -23.5109 -2.07968 -23.1692 0 -0 98.2548 PRESSURE: 2713300 -11714.8 -293.915 -376.736 -293.915 -12414.2 300.553 -398.17 301.856 -13173.7 GPRESSURE: 2713300 506.536 -63.1438 -213.076 -152.997 -18.5876 366.443 -257.702 118.999 -1243.18 PRESSAVG: 2713300 701.22 -29.8697 -4.41685 -29.8697 459.348 1.12881 -23.2728 0.798845 -1110.82 GPRESSAVG: 2713300 691.681 -55.9642 -20.6691 -32.8498 457.512 3.01714 -17.9825 1.459 -1111.54 ENERGY: 2713300 6433.8220 12291.7455 4989.6481 250.1629 -113355.4242 1052.9379 4.0624 0.0000 35034.3126 -53298.7326 306.9489 -88333.0452 -53121.6852 307.9661 -12434.2258 -251.7440 456314.4198 16.5829 12.5523 SMD 2713400 -23.1899 -2.24376 -22.5826 0 -0 57.4323 PRESSURE: 2713400 -12026.7 7.1735 -134.068 7.1735 -12257.4 -289.705 -140.49 -287.793 -13793.2 GPRESSURE: 2713400 221.012 -44.2709 -22.3565 37.7099 -85.3512 115.39 -74.2986 -78.8702 -1825.92 PRESSAVG: 2713400 774.65 -10.484 -3.55983 -10.484 404.984 9.4496 -20.142 10.8137 -1199.28 GPRESSAVG: 2713400 772.441 4.61542 2.309 -21.8159 403.502 11.7564 -18.746 6.45175 -1195.12 ENERGY: 2713400 6408.9426 12206.6266 4984.9359 262.6022 -113437.1323 1064.1101 1.8070 0.0000 35292.7651 -53215.3428 309.2133 -88508.1080 -53036.0895 309.2314 -12692.4488 -563.4184 456887.8002 -6.5494 -6.3926 SMD 2713500 -22.5932 -2.03622 -23.1436 0 -0 96.3401 PRESSURE: 2713500 -11138.1 144.219 76.8421 144.219 -11707.3 6.6294 73.8352 16.478 -13427.7 GPRESSURE: 2713500 890.047 -7.32877 91.3217 2.80059 541.378 180.151 52.8835 151.34 -1165.49 PRESSAVG: 2713500 730.526 -47.8053 -22.117 -47.8053 463.99 21.3541 -28.426 28.8528 -1183.25 GPRESSAVG: 2713500 734.608 -42.174 -24.3014 -44.9008 468.459 20.4766 -30.4629 32.672 -1180.2 ENERGY: 2713500 6320.8836 12304.2342 5079.3747 253.8365 -113597.7404 1278.8937 1.4605 0.0000 35160.7123 -53198.3450 308.0563 -88359.0573 -53014.1715 308.5150 -12091.0377 88.6445 456252.9472 3.7559 7.6233 SMD 2713600 -22.6497 -2.00159 -22.7613 0 -0 69.7054 PRESSURE: 2713600 -10722.8 -128.422 107.132 -128.422 -11585.4 68.6824 103.715 82.0891 -12955.7 GPRESSURE: 2713600 1466.23 191.423 221.3 -61.3695 883.416 198.643 104.92 201.405 -925.415 PRESSAVG: 2713600 642.431 32.2418 56.5137 32.2418 496.884 26.3955 53.8965 37.4742 -1182.85 GPRESSAVG: 2713600 639.906 33.4154 58.1484 42.6332 498.373 25.0019 54.0962 23.4524 -1187.57 ENERGY: 2713600 6360.8793 12226.8875 5039.9723 246.6198 -113784.8803 1317.0851 1.7870 0.0000 35369.9138 -53221.7354 309.8892 -88591.6492 -53033.9922 308.7538 -11754.6355 474.7444 455207.8859 -14.5119 -16.4303 SMD 2713700 -22.9895 -1.79246 -23.0403 0 -0 89.0236 PRESSURE: 2713700 -11651.1 -156.656 208.5 -156.656 -11744.7 -225.2 209.174 -219.841 -13711.3 GPRESSURE: 2713700 458.375 102.196 194.349 -140.539 599.322 -89.0234 30.6619 17.9581 -1524.88 PRESSAVG: 2713700 728.637 -72.6302 89.1237 -72.6302 526.991 50.6809 87.101 57.6111 -1202.69 GPRESSAVG: 2713700 726.494 -67.0181 87.9789 -66.8362 527.144 53.457 90.72 64.6838 -1206.67 ENERGY: 2713700 6415.9195 12411.9458 5050.6222 249.5812 -113569.5152 1376.0538 1.0638 0.0000 34872.8743 -53191.4546 305.5344 -88064.3289 -53010.0901 309.3313 -12369.0247 -155.7270 455926.1571 17.6454 15.6565 SMD 2713800 -22.9415 -2.03343 -23.1129 0 -0 93.9973 PRESSURE: 2713800 -11795.5 -286.121 59.5627 -286.121 -11943.9 -54.0594 59.5183 -41.1037 -13328.9 GPRESSURE: 2713800 390.097 -138.355 109.505 -1.43039 487.691 15.837 160.782 143.036 -1403.97 PRESSAVG: 2713800 749.443 22.3368 139.98 22.3368 530.183 -13.9494 139.044 -6.5861 -1263.99 GPRESSAVG: 2713800 750.628 18.8774 148.337 15.6636 529.318 -21.1378 129.709 -2.17608 -1253.46 ENERGY: 2713800 6262.2502 12411.7942 5041.9727 269.1211 -113626.7146 1319.6323 0.8342 0.0000 35135.4703 -53185.6397 307.8351 -88321.1100 -52996.7019 308.5076 -12356.0857 -175.3932 456058.1882 5.2114 8.8283 SMD 2713900 -23.5303 -2.53211 -23.3933 0 -0 113.411 PRESSURE: 2713900 -11304.6 -441.18 232.207 -441.18 -11967.1 -246.332 220.425 -247.376 -13029.5 GPRESSURE: 2713900 981.761 -11.1488 235.121 -69.9687 666.029 4.30802 131.413 -169.708 -1149.58 PRESSAVG: 2713900 725.687 -37.6077 149.642 -37.6077 521.61 -83.8239 144.501 -79.0319 -1232.09 GPRESSAVG: 2713900 732.248 -37.0611 135.824 -46.2411 521.654 -75.3769 149.26 -77.5398 -1239.5 ENERGY: 2713900 6378.0460 12069.3019 5092.7702 244.5834 -113772.4137 1533.7414 1.0309 0.0000 35305.7276 -53147.2124 309.3268 -88452.9400 -52963.3848 308.8023 -12100.4215 166.0715 455857.4221 5.0686 4.8012 SMD 2714000 -23.7674 -2.9933 -23.2022 0 -0 100.067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2714000 -11946.1 -451.773 501.281 -451.773 -12006.5 -183.104 490.42 -185.808 -13462.4 GPRESSURE: 2714000 452.512 -157.086 377.343 -183.192 334.601 -208.901 357.855 -89.8563 -1294.17 PRESSAVG: 2714000 672.795 -121.291 139.016 -121.291 435.635 -108.044 129.048 -110.198 -1192.1 GPRESSAVG: 2714000 675.96 -123.785 140.578 -113.311 433.384 -114.38 126.265 -121.274 -1190.56 TIMING: 2714000 CPU: 63138.5, 0.0230915/step Wall: 63138.5, 0.0230915/step, 21.0774 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2714000 6401.0175 12411.6562 5082.8695 264.9957 -113620.3425 1281.6111 0.7542 0.0000 35132.2764 -53045.1619 307.8072 -88177.4383 -52858.5329 309.6873 -12471.6754 -169.0201 456024.4899 -27.8902 -27.0706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2714000 WRITING COORDINATES TO DCD FILE AT STEP 2714000 WRITING COORDINATES TO RESTART FILE AT STEP 2714000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2714000 FINISHED WRITING RESTART VELOCITIES SMD 2714100 -23.1939 -2.49326 -23.2876 0 -0 105.929 PRESSURE: 2714100 -11481.9 -39.6949 181.046 -39.6949 -11388 14.5823 174.904 18.9687 -13844.8 GPRESSURE: 2714100 416.485 -101.379 146.582 -15.0977 480.861 -39.4512 104.816 141.664 -1385.28 PRESSAVG: 2714100 772.009 -56.0258 119.594 -56.0258 451.778 -79.4098 110.592 -80.046 -1172.81 GPRESSAVG: 2714100 764.112 -52.8475 121.556 -56.4728 447.478 -78.0676 112.516 -74.6097 -1167.99 ENERGY: 2714100 6391.1156 12147.5984 5049.9779 235.9209 -113166.5921 1076.1615 0.2123 0.0000 35115.6290 -53149.9765 307.6613 -88265.6055 -52968.9811 308.4808 -12238.2401 -162.6439 455962.4770 16.9935 14.5326 SMD 2714200 -22.9442 -2.02823 -23.1819 0 -0 98.5113 PRESSURE: 2714200 -11408.6 -106.148 103.257 -106.148 -11846 -190.549 97.4619 -191.886 -13073.4 GPRESSURE: 2714200 729.351 -87.8441 17.1453 -15.0689 506.657 -204.017 155.086 -27.9375 -1020.24 PRESSAVG: 2714200 736.014 22.3931 125.057 22.3931 400.636 -45.5521 116.638 -45.5172 -1201.82 GPRESSAVG: 2714200 737.013 8.86997 128.554 19.4756 403.069 -48.9584 117.697 -51.0714 -1199.62 ENERGY: 2714200 6373.4837 12248.9097 5049.0311 238.7398 -113610.3078 1345.6324 0.4742 0.0000 35194.8922 -53159.1447 308.3558 -88354.0369 -52971.7353 308.4395 -12109.3364 71.9214 455194.9462 -21.7234 -19.8445 SMD 2714300 -22.756 -2.18233 -23.1887 0 -0 98.9156 PRESSURE: 2714300 -11429.5 -285.687 303.851 -285.687 -11380.5 -11.6954 315.178 -27.4237 -13205.9 GPRESSURE: 2714300 841.369 -163.583 236.377 -105.241 440.806 66.5901 128.438 150.514 -1108.7 PRESSAVG: 2714300 786.295 -14.7959 141.293 -14.7959 442.71 -93.4254 145.671 -101.819 -1206.16 GPRESSAVG: 2714300 799.465 -2.16587 148.183 -15.4149 448.281 -89.4495 134.486 -89.1137 -1222.14 ENERGY: 2714300 6372.4391 12367.5900 5003.6974 243.9958 -113672.9384 1394.2358 1.2871 0.0000 35088.9625 -53200.7308 307.4277 -88289.6933 -53025.3680 309.0106 -12005.2846 57.8240 455143.1762 7.6140 8.5367 SMD 2714400 -22.9645 -2.86678 -23.2631 0 -0 104.02 PRESSURE: 2714400 -11976.3 -59.4944 41.0052 -59.4944 -11433.3 -131.507 44.9589 -148.569 -13569.1 GPRESSURE: 2714400 439.367 -114.378 19.8053 -99.2779 341.816 -14.9825 155.837 -112.316 -1414.81 PRESSAVG: 2714400 693.112 7.20127 109.054 7.20127 442.71 -103.03 119.306 -119.633 -1156.95 GPRESSAVG: 2714400 691.576 -1.88068 95.7591 15.3666 440.763 -102.07 134.26 -120.034 -1147.92 ENERGY: 2714400 6348.5877 12146.2333 4989.6892 246.1667 -113221.5897 1013.0946 1.9072 0.0000 35285.7144 -53190.1965 309.1515 -88475.9109 -53003.7623 308.7975 -12326.2253 -211.2088 456202.9451 -7.0423 -5.1939 SMD 2714500 -23.094 -2.90449 -23.6713 0 -0 132.306 PRESSURE: 2714500 -11752 -54.3333 -84.8914 -54.3333 -11960.7 -336.491 -87.7055 -345.995 -13118.1 GPRESSURE: 2714500 752.499 -33.5278 -62.0163 -31.6365 208.51 -199.774 -15.8717 -92.5691 -1112.14 PRESSAVG: 2714500 698.775 -53.4231 8.05572 -53.4231 467.663 -118.651 7.19312 -132.042 -1120.92 GPRESSAVG: 2714500 697.119 -53.8426 9.56093 -62.7446 461.892 -112.759 0.617133 -141.733 -1122.09 ENERGY: 2714500 6358.6362 12373.2056 5042.0913 247.1915 -113446.3895 1195.2058 0.6444 0.0000 35001.7236 -53227.6912 306.6633 -88229.4148 -53039.6627 308.3002 -12276.9733 -50.3768 455669.4457 15.1731 12.3087 SMD 2714600 -23.5126 -2.96955 -23.6201 0 -0 128.68 PRESSURE: 2714600 -11942.4 -529.174 53.8306 -529.174 -12042.8 -237.652 48.0039 -238.375 -13040.6 GPRESSURE: 2714600 657.275 -426.372 41.0626 -270.648 603.708 -96.4277 112.499 -139.457 -926.218 PRESSAVG: 2714600 773.943 -112.572 -66.0989 -112.572 422.969 -20.9865 -67.9662 -25.9331 -1271.53 GPRESSAVG: 2714600 762.413 -111.737 -61.0951 -99.2371 435.253 -19.8641 -75.9366 -14.8428 -1268.21 ENERGY: 2714600 6463.3516 12250.9476 5088.9999 267.4902 -113879.1863 1508.5713 1.1825 0.0000 35068.0055 -53230.6377 307.2441 -88298.6432 -53042.3443 308.3933 -12341.9253 111.5883 455657.7799 -24.8728 -23.5153 SMD 2714700 -23.4052 -3.13823 -23.5575 0 -0 124.265 PRESSURE: 2714700 -11373.8 -472.975 14.2439 -472.975 -11638.4 82.9021 -2.31469 95.8696 -12920.9 GPRESSURE: 2714700 1065.38 -471.734 44.6453 -437.95 652.297 -59.889 -121.373 -20.3262 -950.865 PRESSAVG: 2714700 817.618 -113.159 23.3384 -113.159 419.655 -22.4825 11.4946 -15.0019 -1182.52 GPRESSAVG: 2714700 823.32 -119.932 12.2621 -116.833 406.098 -31.6167 20.2425 -23.0329 -1186.81 ENERGY: 2714700 6388.8859 12328.5212 5030.5067 247.5241 -113636.8925 1296.2439 2.2271 0.0000 35089.5890 -53253.3946 307.4332 -88342.9836 -53063.7324 308.5098 -11977.6926 255.6034 454982.1316 18.2496 14.2023 SMD 2714800 -23.3878 -3.57526 -23.5539 0 -0 123.946 PRESSURE: 2714800 -11681.3 -301.858 66.4293 -301.858 -11355.8 130.576 51.1222 141.022 -13836 GPRESSURE: 2714800 572.28 -100.11 -39.9367 -129.007 861.635 -23.383 -22.4927 61.0036 -1440.19 PRESSAVG: 2714800 712.186 -1.70164 -25.073 -1.70164 479.416 99.8461 -40.2819 112.383 -1245.27 GPRESSAVG: 2714800 714.474 4.42982 -23.891 3.35446 483.24 97.5541 -39.8989 108.731 -1233.8 ENERGY: 2714800 6362.4408 12323.1816 5033.4921 239.5851 -113612.3305 1305.1529 1.6187 0.0000 35204.4371 -53142.4221 308.4394 -88346.8593 -52953.5972 308.7213 -12291.0430 -2.0917 454639.8956 -17.8899 -12.0279 SMD 2714900 -24.0498 -3.79983 -23.3554 0 -0 110.083 PRESSURE: 2714900 -11387 120.802 157.801 120.802 -11817.6 514.434 143.812 514.598 -13127.1 GPRESSURE: 2714900 585.582 19.0031 104.049 124.792 720.909 365.964 -72.5313 485.752 -1056.51 PRESSAVG: 2714900 766.82 -22.2282 1.32675 -22.2282 519.191 49.1302 -13.5778 50.5792 -1237.87 GPRESSAVG: 2714900 754.677 -19.53 4.9868 -37.2542 521.964 44.5714 -13.5847 51.2915 -1242.92 ENERGY: 2714900 6375.1321 12249.9037 5026.6826 251.3421 -113538.9385 1166.7928 1.3904 0.0000 35384.4182 -53083.2768 310.0163 -88467.6950 -52898.1401 308.9574 -12110.5503 83.3285 454519.4353 16.0469 11.2421 SMD 2715000 -23.6437 -3.46783 -23.3024 0 -0 106.33 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2715000 -11653.1 168.5 24.6272 168.5 -12025.6 -222.155 10.0243 -217.793 -13072.8 GPRESSURE: 2715000 552.46 217.237 -51.8915 299.694 404.399 85.9621 -9.668 -0.477281 -971.735 PRESSAVG: 2715000 649.627 9.60317 79.2351 9.60317 508.893 115.604 64.8451 116.427 -1140.19 GPRESSAVG: 2715000 654.106 15.8635 74.8825 3.39633 502.884 123.378 60.2545 117.989 -1145.19 TIMING: 2715000 CPU: 63161.7, 0.0231774/step Wall: 63161.7, 0.0231774/step, 21.1493 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2715000 6368.5514 12298.4905 4973.0097 246.4774 -113467.9081 1059.3603 3.5886 0.0000 35353.8546 -53164.5755 309.7485 -88518.4301 -52980.0038 309.9823 -12250.5119 -4.9589 454930.9055 6.1116 3.9325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2715000 WRITING COORDINATES TO DCD FILE AT STEP 2715000 WRITING COORDINATES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART VELOCITIES SMD 2715100 -23.2494 -3.23302 -23.4015 0 -0 113.147 PRESSURE: 2715100 -10867.5 -401.346 51.2261 -401.346 -11556.3 247.164 39.5998 253.267 -13446 GPRESSURE: 2715100 1048.53 -197.805 159.595 -276.915 766.402 186.742 116.554 219.5 -1255.64 PRESSAVG: 2715100 698.218 -89.5397 90.7843 -89.5397 578.693 52.0014 82.1134 58.2126 -1326.48 GPRESSAVG: 2715100 708.017 -91.7229 95.6172 -75.7514 576.711 50.8712 93.3347 50.209 -1325.57 ENERGY: 2715100 6376.6524 12387.0856 4964.5113 243.3506 -113658.1836 1262.1401 2.9663 0.0000 35275.9637 -53145.5135 309.0661 -88421.4773 -52962.8183 309.7406 -11956.6065 186.4309 454924.6317 -16.5241 -13.6137 SMD 2715200 -23.5122 -3.18116 -23.4064 0 -0 113.421 PRESSURE: 2715200 -10874.1 -301.054 -87.3927 -301.054 -11280.3 367.792 -113.958 375.043 -13295.8 GPRESSURE: 2715200 940.715 -211.861 25.9911 -189.065 879.57 230.75 -64.1837 318.616 -984.437 PRESSAVG: 2715200 774.728 -149.953 52.9289 -149.953 622.977 95.8686 32.6391 102.848 -1355.22 GPRESSAVG: 2715200 771.391 -165.485 59.57 -145.412 621.391 96.9414 29.1954 111.114 -1353.07 ENERGY: 2715200 6319.6093 12244.4111 5006.1000 251.2495 -113934.5490 1499.5014 3.1692 0.0000 35408.5489 -53201.9596 310.2277 -88610.5085 -53003.1271 309.3163 -11816.7402 278.6160 455215.9092 14.1619 13.2358 SMD 2715300 -23.6932 -3.80455 -23.5023 0 -0 120.008 PRESSURE: 2715300 -11210.9 -368.67 -119.995 -368.67 -12022 -76.6701 -138.182 -68.8141 -13590.4 GPRESSURE: 2715300 678.086 -467.718 15.3548 -210.459 181.252 -124.581 14.5093 35.3912 -1146.4 PRESSAVG: 2715300 754.206 -80.7477 154.403 -80.7477 565.074 -5.80443 132.383 -1.1065 -1272.06 GPRESSAVG: 2715300 749.648 -73.0988 149.812 -87.3726 571.997 -7.91043 130.742 -2.45484 -1262.09 ENERGY: 2715300 6369.6158 12271.1376 5025.7139 237.6447 -113355.8369 1158.9277 3.1559 0.0000 35147.4265 -53142.2148 307.9399 -88289.6413 -52952.6085 308.7616 -12274.4253 -95.6870 455749.9439 15.7415 19.8528 SMD 2715400 -23.4951 -4.37262 -23.4146 0 -0 113.845 PRESSURE: 2715400 -11549.6 -394.996 161.412 -394.996 -11153 -438.712 149.738 -424.196 -13215.6 GPRESSURE: 2715400 902.582 -198.018 159.284 -211.188 1052.08 -240.986 100.605 -210.015 -954.338 PRESSAVG: 2715400 645.525 -152.52 13.8058 -152.52 464.345 41.0817 2.74058 52.0004 -1228.18 GPRESSAVG: 2715400 654.297 -147.623 26.5294 -155.252 472.055 45.5292 0.550533 43.7216 -1242.16 ENERGY: 2715400 6423.6863 12247.2690 5046.9948 241.4679 -113636.6046 1322.5844 3.3224 0.0000 35222.6396 -53128.6402 308.5989 -88351.2798 -52944.0325 308.7166 -11972.7213 333.4430 455548.5541 -39.4354 -38.6019 SMD 2715500 -23.4974 -4.4911 -23.4914 0 -0 119.112 PRESSURE: 2715500 -11459.6 27.2674 174.486 27.2674 -11828.6 -378.304 162.995 -360.489 -12985 GPRESSURE: 2715500 833.263 52.8537 244.888 101.292 332.361 -127.749 151.687 -81.2909 -1016.5 PRESSAVG: 2715500 728.868 -174.213 58.4782 -174.213 434.802 63.944 50.9097 81.6869 -1164.23 GPRESSAVG: 2715500 730.058 -176.195 44.4263 -171.551 425.52 68.7852 51.8309 98.9297 -1164.43 ENERGY: 2715500 6347.7485 12286.0897 5010.9790 251.9898 -113205.8876 1061.4556 1.3609 0.0000 35072.6555 -53173.6086 307.2848 -88246.2641 -52987.0940 308.6453 -12091.0541 49.7086 456058.8443 -0.1856 -2.9518 SMD 2715600 -24.1023 -4.10735 -23.5403 0 -0 122.441 PRESSURE: 2715600 -12104.6 -81.0087 -104.213 -81.0087 -12362.8 -15.5093 -121.661 -7.43539 -13513.2 GPRESSURE: 2715600 416.831 -75.5409 -61.0394 -202.606 -21.3604 166.69 191.708 68.169 -1500.06 PRESSAVG: 2715600 626.78 -29.4364 164.854 -29.4364 414.673 69.6994 150.027 82.6333 -1150.42 GPRESSAVG: 2715600 621.598 -34.2607 158.855 -26.9006 421.372 62.7535 159.93 74.2339 -1146.44 ENERGY: 2715600 6410.3489 12248.1367 5065.1234 231.9929 -113622.9178 1286.3520 0.8678 0.0000 35143.0898 -53237.0062 307.9019 -88380.0961 -53064.5019 308.6995 -12660.1913 -368.1980 455392.5371 -36.3234 -34.4907 SMD 2715700 -23.8242 -4.57166 -23.2601 0 -0 102.909 PRESSURE: 2715700 -12342.7 -126.703 106.719 -126.703 -12950.9 68.1107 98.7001 70.5969 -13417.4 GPRESSURE: 2715700 219.52 -216.559 510.39 -136.233 -486.173 253.107 273.804 -33.7852 -1168.52 PRESSAVG: 2715700 617.358 -84.6105 122.162 -84.6105 444.639 119.495 107.87 123.267 -1046.64 GPRESSAVG: 2715700 614.473 -76.4138 127.744 -101.668 437.752 122.664 111.016 104.167 -1046.88 ENERGY: 2715700 6447.4286 12357.8615 5032.0527 253.4548 -113340.6826 1003.0179 0.9479 0.0000 35050.1230 -53195.7964 307.0874 -88245.9194 -53006.5886 308.4328 -12903.6587 -478.3907 456376.5249 5.1207 1.7812 SMD 2715800 -23.9073 -4.19148 -23.2004 0 -0 98.6895 PRESSURE: 2715800 -12132.1 134.973 87.6871 134.973 -11963.2 -465.429 85.0175 -462.098 -13552.9 GPRESSURE: 2715800 287.9 71.9226 56.8029 11.2868 236.795 -254.572 166.7 -182.232 -1481.96 PRESSAVG: 2715800 734.312 -13.0278 79.8343 -13.0278 430.103 28.3904 73.1359 33.282 -1115.88 GPRESSAVG: 2715800 734.044 -20.7037 78.6058 1.80249 429.562 18.7514 65.542 54.2963 -1120.82 ENERGY: 2715800 6373.0738 12389.5692 5026.8465 256.6867 -113385.8501 1040.5943 0.4669 0.0000 35160.0110 -53138.6017 308.0501 -88298.6127 -52960.1222 308.7859 -12549.4106 -319.0868 456389.9008 16.1799 14.2605 SMD 2715900 -24.1158 -4.05386 -23.1671 0 -0 96.3023 PRESSURE: 2715900 -11081.9 -64.2521 -491.993 -64.2521 -10887.8 -195.387 -493.237 -189.945 -12556.5 GPRESSURE: 2715900 1002.17 -243.397 -413.429 -273.694 1304.67 -13.1402 -182.075 -194.811 -556.947 PRESSAVG: 2715900 614.959 -28.225 -20.4122 -28.225 422.491 -31.6785 -20.8464 -22.4882 -1069.18 GPRESSAVG: 2715900 612.485 -24.1757 -15.5171 -32.3757 425.176 -10.8404 -29.1233 -31.4071 -1073.98 ENERGY: 2715900 6408.3664 12366.4131 5007.3471 273.9898 -113583.9033 1268.9690 0.6500 0.0000 35086.3072 -53171.8608 307.4044 -88258.1680 -52988.0496 308.3688 -11508.7394 583.2971 455194.3376 -10.5752 -12.1052 SMD 2716000 -23.9739 -4.28832 -23.1018 0 -0 91.6986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2716000 -11415.4 -306.943 -258.064 -306.943 -12241 160.009 -251.197 157.844 -13695.5 GPRESSURE: 2716000 562.888 -379.643 -189.907 -376.584 31.4971 84.1016 67.271 -40.4543 -1526.95 PRESSAVG: 2716000 697.855 -41.9575 18.4215 -41.9575 486.087 12.9439 21.0012 12.1085 -1154.58 GPRESSAVG: 2716000 700.834 -39.1065 18.1659 -39.5881 487.373 -4.32893 32.1986 24.7356 -1141.51 TIMING: 2716000 CPU: 63184.8, 0.0231017/step Wall: 63184.8, 0.0231016/step, 21.0738 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2716000 6381.6469 12262.0231 5055.1721 261.1801 -113593.6007 1040.5423 0.6499 0.0000 35327.6926 -53264.6938 309.5193 -88592.3864 -53077.4621 308.6194 -12450.6347 -310.8537 456018.7882 9.7872 15.5657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2716000 WRITING COORDINATES TO DCD FILE AT STEP 2716000 WRITING COORDINATES TO RESTART FILE AT STEP 2716000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2716000 FINISHED WRITING RESTART VELOCITIES SMD 2716100 -24.1216 -4.072 -23.1465 0 -0 94.7356 PRESSURE: 2716100 -11773.3 -202.211 29.2169 -202.211 -11851.2 -185.906 31.7286 -188.954 -13381.1 GPRESSURE: 2716100 411.995 -259.859 29.5167 -240.104 277.091 -298.817 224.012 -279.116 -1496.75 PRESSAVG: 2716100 823.098 74.3506 -59.5883 74.3506 531.021 -39.6086 -54.2626 -44.5044 -1367.2 GPRESSAVG: 2716100 832.325 67.0212 -62.0923 70.9452 522.634 -30.9308 -57.8636 -48.5208 -1365.4 ENERGY: 2716100 6408.9993 12442.3573 5021.2037 264.9164 -113666.6014 1115.2034 0.6332 0.0000 35235.7114 -53177.5767 308.7134 -88413.2881 -52987.0982 309.0012 -12335.2210 -269.2216 455965.9668 -4.3612 -3.4790 SMD 2716200 -24.2037 -3.95181 -23.549 0 -0 122.632 PRESSURE: 2716200 -11142.1 -338.805 21.3345 -338.805 -11728.1 -51.7577 11.4931 -46.8379 -13447.2 GPRESSURE: 2716200 1127.65 -97.2954 -55.0727 44.6631 514.734 -95.0556 -45.9613 -187.528 -1147.7 PRESSAVG: 2716200 751.894 -25.2459 -46.5243 -25.2459 375.823 -49.5864 -54.9424 -46.8283 -1161.43 GPRESSAVG: 2716200 752.297 -18.3095 -54.4928 -23.9351 384.913 -53.7513 -50.2038 -44.9232 -1165.78 ENERGY: 2716200 6368.8953 12273.4262 5002.1505 250.0784 -113514.8074 1172.0078 1.1798 0.0000 35231.6703 -53215.3991 308.6780 -88447.0694 -53028.1938 309.1808 -12105.7990 164.8947 455049.9988 -11.2361 -9.5230 LDB: ============= START OF LOAD BALANCING ============== 63233.8 LDB: ============== END OF LOAD BALANCING =============== 63233.8 SMD 2716300 -23.9165 -3.84828 -23.0616 0 -0 88.6946 PRESSURE: 2716300 -11433.6 -255.207 -234.347 -255.207 -12432.5 247.842 -246.799 256.31 -13735.1 GPRESSURE: 2716300 701.984 0.173283 -100.861 -14.755 84.683 212.522 -123.091 148.943 -1417.63 PRESSAVG: 2716300 800.215 -8.38737 69.9348 -8.38737 395.898 -14.3806 61.2128 -7.61802 -1181.69 GPRESSAVG: 2716300 795.416 -19.4953 82.4228 0.898014 397.051 -19.0517 53.5624 -12.8951 -1184.73 ENERGY: 2716300 6416.1060 12164.4859 4976.2547 245.9794 -113333.3325 1132.1948 1.4877 0.0000 35174.9426 -53221.8814 308.1810 -88396.8240 -53032.5294 308.9033 -12533.7442 -210.3203 454734.8257 4.8088 2.5788 LDB: ============= START OF LOAD BALANCING ============== 63236.1 LDB: TIME 63236.1 LOAD: AVG 1.53287 MAX 1.59133 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24975 LDB: TIME 63236.1 LOAD: AVG 1.53287 MAX 1.59133 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24975 LDB: ============== END OF LOAD BALANCING =============== 63236.1 SMD 2716400 -23.7953 -3.85965 -23.3006 0 -0 105.23 PRESSURE: 2716400 -11368 -229.314 -5.6092 -229.314 -12263 -43.7569 -16.5094 -46.5906 -13575.4 GPRESSURE: 2716400 711.251 -83.7141 -85.1512 -132.937 306.346 100.683 -61.5386 -77.2575 -1118.94 PRESSAVG: 2716400 722.233 -11.3176 -34.8772 -11.3176 436.712 37.2866 -45.9293 37.6233 -1169.81 GPRESSAVG: 2716400 718.016 -5.21786 -36.1455 -16.971 430.507 33.895 -47.7403 37.946 -1167.77 ENERGY: 2716400 6354.3446 12202.3626 4993.6126 254.4560 -113348.3833 1044.1338 3.4844 0.0000 35151.3801 -53344.6092 307.9745 -88495.9893 -53155.1687 308.6769 -12402.1213 -33.7824 455125.3959 -3.6229 -6.4151 SMD 2716500 -23.9023 -4.16149 -23.0965 0 -0 90.9806 PRESSURE: 2716500 -11575.5 -58.3067 -101.696 -58.3067 -12186 -335.081 -123.925 -351.72 -13945.5 GPRESSURE: 2716500 685.569 -23.7351 103.665 -68.7203 302.742 -45.0046 -56.2118 -96.5632 -1288.02 PRESSAVG: 2716500 732.555 -25.2537 34.7152 -25.2537 496.93 -37.8519 17.3136 -45.3783 -1195.58 GPRESSAVG: 2716500 734.437 -29.7696 25.1358 -26.6348 500.285 -33.9988 24.1632 -39.3621 -1197.66 ENERGY: 2716500 6340.9362 12122.1828 4970.6565 245.8015 -113459.9801 1021.8031 3.9525 0.0000 35387.6620 -53366.9856 310.0447 -88754.6476 -53177.9096 308.6453 -12568.9941 -99.9014 454595.0131 11.3025 12.3525 SMD 2716600 -23.7872 -3.92537 -22.8361 0 -0 72.8188 PRESSURE: 2716600 -11264.9 -58.3659 70.1443 -58.3659 -12103.6 11.2565 52.3232 -3.02091 -13859.8 GPRESSURE: 2716600 800.365 -51.7341 -30.2956 54.3511 258.545 45.0178 -7.85804 -192.29 -1675.83 PRESSAVG: 2716600 710.133 27.394 -27.5896 27.394 382.057 -101.982 -46.7903 -117.977 -1114.55 GPRESSAVG: 2716600 708.492 29.0527 -20.4755 22.7689 383.066 -95.7715 -43.4442 -121.161 -1118.94 ENERGY: 2716600 6430.6536 12265.9124 5020.5577 266.7743 -113258.1817 1013.2607 3.4822 0.0000 34845.7771 -53411.7638 305.2970 -88257.5408 -53221.4692 308.0385 -12409.4433 -205.6397 455424.6331 -7.4526 -9.1277 SMD 2716700 -23.9007 -4.08014 -22.9627 0 -0 81.5505 PRESSURE: 2716700 -11517.3 24.3181 -396.969 24.3181 -11648.9 -239.825 -408.324 -250.294 -13096.2 GPRESSURE: 2716700 660.11 -175.337 -201.806 -103.237 488.517 -191.546 -419.364 -45.2223 -1087.28 PRESSAVG: 2716700 758.748 -61.722 -60.1266 -61.722 418.317 -22.7197 -77.3807 -37.3006 -1211.99 GPRESSAVG: 2716700 759.94 -55.3358 -66.3298 -62.4836 415.471 -25.7175 -84.7814 -46.933 -1205.42 ENERGY: 2716700 6324.1712 12315.0710 5015.1028 264.4661 -113492.0860 1029.7794 2.8709 0.0000 35053.2226 -53487.4021 307.1145 -88540.6247 -53300.1149 307.1195 -12087.4703 20.4498 454398.2771 -11.6415 -10.0032 SMD 2716800 -23.9699 -4.29625 -23.098 0 -0 90.8758 PRESSURE: 2716800 -11356.7 21.7757 -11.9049 21.7757 -11210.8 133.725 -20.6892 131.467 -13717.5 GPRESSURE: 2716800 967.455 -124.993 46.0574 -30.3871 994.092 175.826 100.104 244.552 -1472.23 PRESSAVG: 2716800 808.376 -83.2974 21.6515 -83.2974 447.217 -22.1072 10.1315 -29.9413 -1308.63 GPRESSAVG: 2716800 807.168 -78.0233 33.0354 -84.8979 451.663 -24.0973 7.03326 -25.9145 -1311.88 ENERGY: 2716800 6270.0079 12199.2192 4968.7182 243.5533 -113788.6753 1266.8539 0.8645 0.0000 35359.4181 -53480.0402 309.7972 -88839.4583 -53284.6045 308.2583 -12095.0222 163.1074 454462.0162 -17.6782 -17.6840 SMD 2716900 -23.7213 -4.29357 -23.3597 0 -0 108.989 PRESSURE: 2716900 -11643.4 14.2072 5.42973 14.2072 -11535.7 -1.59017 -19.7906 2.39571 -13861.8 GPRESSURE: 2716900 898.492 -102.938 41.055 -2.86127 434.737 -4.72638 -101.582 105.574 -1664.61 PRESSAVG: 2716900 801.144 0.360852 36.9375 0.360852 582.377 112.953 17.7575 114.603 -1388.13 GPRESSAVG: 2716900 807.273 4.57823 29.8119 4.6888 573.987 118.413 21.7816 100.314 -1381.76 ENERGY: 2716900 6383.9275 12246.4683 4983.8415 244.2429 -113594.2537 1115.1343 1.3989 0.0000 35124.2715 -53494.9687 307.7370 -88619.2402 -53312.1551 307.8758 -12346.9627 -110.4607 453862.4418 -1.5367 -0.1666 SMD 2717000 -23.7309 -4.12583 -23.3111 0 -0 105.545 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2717000 -11650.2 31.7023 -87.0332 31.7023 -11276.7 53.3642 -100.152 59.3578 -13615.2 GPRESSURE: 2717000 944.617 -146.386 -113.054 -96.5164 725.851 -123.911 -101.712 72.9211 -1412.06 PRESSAVG: 2717000 851.456 -74.5203 -15.3156 -74.5203 479.801 19.2706 -33.1527 23.094 -1314.75 GPRESSAVG: 2717000 859.736 -78.6785 -8.63026 -72.3542 480.071 11.5607 -37.5601 33.37 -1320.53 TIMING: 2717000 CPU: 63207.9, 0.0230996/step Wall: 63207.9, 0.0230996/step, 21.0656 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2717000 6370.3290 12127.1241 5010.3005 253.5269 -113688.8642 1316.1242 1.8297 0.0000 35206.5392 -53403.0907 308.4578 -88609.6299 -53219.9545 308.3811 -12180.7289 86.1372 454834.1152 5.5028 6.4244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2717000 WRITING COORDINATES TO DCD FILE AT STEP 2717000 WRITING COORDINATES TO RESTART FILE AT STEP 2717000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2717000 FINISHED WRITING RESTART VELOCITIES SMD 2717100 -23.4675 -4.50662 -22.7379 0 -0 65.6487 PRESSURE: 2717100 -11683.4 -417.016 -422.638 -417.016 -12000.2 222.349 -433.001 228.85 -13725.5 GPRESSURE: 2717100 494.262 -269.18 -169.611 -177.398 145.313 261.641 -317.32 192.761 -1637.03 PRESSAVG: 2717100 799.286 -123.075 -85.8027 -123.075 496.004 117.51 -93.8082 123.116 -1268.58 GPRESSAVG: 2717100 783.385 -127.771 -98.0815 -125.339 502.551 116.799 -85.9841 136.75 -1265.48 ENERGY: 2717100 6390.3971 12261.8716 4991.3042 251.5322 -113652.8029 1313.3918 2.5186 0.0000 35083.3441 -53358.4433 307.3784 -88441.7874 -53175.3285 307.8749 -12469.7111 -332.4862 456471.4627 8.9050 6.8176 SMD 2717200 -23.7306 -4.29218 -22.4243 0 -0 43.7945 PRESSURE: 2717200 -11228.4 212.512 -141.868 212.512 -11939.2 154.991 -162.642 163.39 -13217.7 GPRESSURE: 2717200 801.184 310.657 -201.844 240.891 385.774 90.9186 -385.666 153.055 -1108.52 PRESSAVG: 2717200 841.667 -53.7865 -146.391 -53.7865 458.831 179.31 -157.609 189.207 -1261.12 GPRESSAVG: 2717200 841.078 -49.4959 -136.776 -44.4532 457.106 184.986 -159.205 179.388 -1263.21 ENERGY: 2717200 6391.9650 12207.2427 4949.4574 249.4288 -113775.6355 1494.9203 2.2243 0.0000 35202.3893 -53278.0077 308.4214 -88480.3970 -53086.1432 308.4287 -12128.4263 26.1443 456194.5742 13.1246 11.6569 SMD 2717300 -23.8941 -4.43693 -22.5364 0 -0 51.5116 PRESSURE: 2717300 -11080.6 341.625 -302.584 341.625 -11444.9 487.523 -320.096 495.899 -12780.6 GPRESSURE: 2717300 1025.43 259.927 -263.737 375.836 908.872 484.882 -89.8013 444.175 -773.258 PRESSAVG: 2717300 752.4 0.377815 -121.561 0.377815 503.943 104.608 -139.144 113.151 -1206.73 GPRESSAVG: 2717300 754.179 3.69246 -121.699 -15.3823 504.734 99.3246 -138.406 114.671 -1207.51 ENERGY: 2717300 6354.8115 12338.7894 4998.0244 252.2185 -113629.8933 1423.4779 1.5428 0.0000 35009.4545 -53251.5744 306.7311 -88261.0288 -53063.4481 308.4037 -11768.6859 387.0141 456418.6386 16.5360 17.1331 SMD 2717400 -23.8963 -4.34346 -22.8181 0 -0 71.0119 PRESSURE: 2717400 -11334.1 -367.02 -90.2235 -367.02 -11630.7 467.663 -98.365 469.828 -13232.6 GPRESSURE: 2717400 745.346 -437.119 52.7053 -207.653 674.825 284.082 21.1084 494.264 -1035.78 PRESSAVG: 2717400 816.842 5.76344 -51.1299 5.76344 491.936 127.142 -65.2364 133.001 -1285.28 GPRESSAVG: 2717400 824.554 -7.16406 -51.3446 6.08545 486.632 127.68 -70.5129 130.222 -1287.14 ENERGY: 2717400 6333.1860 12242.6830 4974.2919 255.1746 -113555.0217 1344.2259 0.9078 0.0000 35035.1039 -53369.4486 306.9558 -88404.5525 -53188.0365 307.8952 -12065.7958 128.1310 456000.2952 7.8326 8.0169 SMD 2717500 -24.1467 -4.26827 -23.0046 0 -0 83.9007 PRESSURE: 2717500 -10818.9 -285.863 -162.466 -285.863 -11310.6 619.351 -169.525 626.184 -13366.4 GPRESSURE: 2717500 1134.5 -164.727 -95.5335 -209.904 1045.92 387.605 -7.43314 232.055 -1111.08 PRESSAVG: 2717500 880.209 -61.659 43.7685 -61.659 459.911 107.933 38.1275 109.252 -1310.13 GPRESSAVG: 2717500 872.693 -56.1182 43.2971 -42.1282 466.384 112.936 43.2342 109.554 -1306.49 ENERGY: 2717500 6325.8724 12295.5020 4979.7590 258.4485 -113803.9094 1469.4205 0.7719 0.0000 35113.6699 -53360.4653 307.6441 -88474.1351 -53178.0992 307.9212 -11831.9798 356.4477 456176.5705 9.9974 10.8626 SMD 2717600 -23.8859 -4.31537 -22.9813 0 -0 82.2162 PRESSURE: 2717600 -10990 97.6931 25.0544 97.6931 -11699.4 477.86 33.3711 484.813 -13705.4 GPRESSURE: 2717600 1164 298.242 101.673 253.126 797.31 439.074 -40.9654 171.234 -1518.32 PRESSAVG: 2717600 752.969 -60.7858 35.6565 -60.7858 555.738 57.8573 34.3622 64.0649 -1357.6 GPRESSAVG: 2717600 751.905 -58.5282 30.8161 -72.5007 550.591 48.7539 39.5866 64.6626 -1354.49 ENERGY: 2717600 6327.6873 12159.4970 4954.3250 254.2719 -113757.1238 1472.9032 1.4869 0.0000 35238.9016 -53348.0509 308.7413 -88586.9525 -53161.6072 308.0890 -12131.5757 147.6646 457055.1260 -16.2972 -17.3326 SMD 2717700 -23.9789 -4.64447 -22.8671 0 -0 74.2134 PRESSURE: 2717700 -11064.2 -298.734 -106.074 -298.734 -11703.5 25.7002 -100.157 28.0682 -13397.4 GPRESSURE: 2717700 1121.63 -276.478 78.4083 -145.759 203.606 163.563 -20.7314 197.531 -1430.49 PRESSAVG: 2717700 994.622 -10.4818 -8.53164 -10.4818 376.536 28.5596 -3.71049 32.3551 -1350.88 GPRESSAVG: 2717700 995.067 -15.0292 -10.736 -23.1395 379.272 35.792 -17.0063 40.6199 -1359.4 ENERGY: 2717700 6458.1795 12169.5263 5013.0052 248.8217 -113480.4414 1224.2914 2.1611 0.0000 35059.1738 -53305.2824 307.1667 -88364.4562 -53127.5500 308.3472 -12055.0266 -35.0835 457338.6627 6.7585 4.9816 SMD 2717800 -23.8374 -4.54729 -22.9701 0 -0 81.2971 PRESSURE: 2717800 -10824.8 -341.592 -411.802 -341.592 -12261 -200.915 -408.478 -198.492 -13897.6 GPRESSURE: 2717800 958.899 -7.04217 -133.811 -49.3954 129.312 132.301 -198.436 96.5731 -1737.8 PRESSAVG: 2717800 1003.36 -10.8814 28.5039 -10.8814 339.85 -1.53491 30.056 2.68956 -1337.94 GPRESSAVG: 2717800 999.477 -12.0892 20.3488 -1.31124 343.725 4.96929 42.9638 3.57298 -1333.48 ENERGY: 2717800 6449.7932 12295.1153 4963.2238 245.2901 -113363.6159 1138.8230 1.2379 0.0000 34950.1895 -53319.9432 306.2118 -88270.1328 -53132.7095 308.0644 -12327.8145 -216.5289 457396.9449 1.7567 3.2403 SMD 2717900 -23.7197 -4.54643 -22.5297 0 -0 50.6282 PRESSURE: 2717900 -10931.8 -347.436 -238.986 -347.436 -11889.1 -12.8007 -223.631 -1.29863 -13765.9 GPRESSURE: 2717900 940.636 -78.1914 -215.96 -174.017 488.041 228.49 -236.788 -11.6428 -1501.28 PRESSAVG: 2717900 887.967 -162.158 49.8482 -162.158 326.336 51.9678 61.6182 56.5385 -1244.21 GPRESSAVG: 2717900 900.662 -159.75 66.0729 -155.583 325.425 49.5378 60.6635 46.528 -1236.78 ENERGY: 2717900 6394.1405 12217.4459 5017.3871 250.0517 -113926.9146 1596.8311 2.3367 0.0000 35091.7016 -53357.0201 307.4517 -88448.7217 -53171.2819 308.1909 -12195.5737 -24.2009 456466.8944 -9.9680 -3.5650 SMD 2718000 -23.8337 -4.19872 -22.7181 0 -0 63.6508 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2718000 -11177.9 -221.892 -31.4337 -221.892 -11834 324.959 -15.3836 332.338 -12979.5 GPRESSURE: 2718000 887.573 181.453 -167.863 -65.3381 569.193 255.734 -133.546 110.436 -884.578 PRESSAVG: 2718000 859.269 -88.9295 -49.4162 -88.9295 442.144 67.8882 -35.2397 79.4805 -1328.15 GPRESSAVG: 2718000 854.824 -84.052 -50.1083 -103.336 436.315 58.1001 -40.8904 75.3361 -1334.82 TIMING: 2718000 CPU: 63231.1, 0.023185/step Wall: 63231.1, 0.023185/step, 21.137 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2718000 6313.0179 12350.4649 5008.9914 255.0808 -113636.8937 1306.3384 3.5794 0.0000 35102.7521 -53296.6688 307.5485 -88399.4209 -53110.4746 307.7996 -11997.1575 190.7295 456023.2426 -8.9129 -14.5605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2718000 WRITING COORDINATES TO DCD FILE AT STEP 2718000 WRITING COORDINATES TO RESTART FILE AT STEP 2718000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2718000 FINISHED WRITING RESTART VELOCITIES SMD 2718100 -24.1677 -4.32507 -22.6831 0 -0 61.151 PRESSURE: 2718100 -11441.9 -392.064 -64.1412 -392.064 -12330.1 589.058 -48.1586 594.284 -13369.8 GPRESSURE: 2718100 858.189 -219.001 -57.7477 -164.733 667.417 225.969 -14.3019 211.186 -1299.51 PRESSAVG: 2718100 930.667 -8.74187 2.27494 -8.74187 464.214 128.072 15.498 134.522 -1421.86 GPRESSAVG: 2718100 929.677 -21.5464 1.27029 -3.70074 470.904 127.29 10.4575 135.849 -1421.98 ENERGY: 2718100 6275.8714 12225.3229 4926.8640 233.0591 -113565.4803 1397.0557 3.4390 0.0000 35324.3366 -53179.5316 309.4899 -88503.8683 -52995.1834 308.5728 -12380.5912 75.3650 455385.8865 -8.9929 -7.1335 SMD 2718200 -24.0634 -3.94917 -22.7527 0 -0 65.9117 PRESSURE: 2718200 -11522.7 -16.9338 125.778 -16.9338 -12067.9 347.987 136.397 341.385 -13882.1 GPRESSURE: 2718200 670.384 2.89947 321.137 149.448 188.021 350.464 195.893 189.096 -1535.66 PRESSAVG: 2718200 890.481 -140.494 87.6102 -140.494 567.216 90.1199 102.903 87.4136 -1477.54 GPRESSAVG: 2718200 892.318 -134.228 88.0551 -139.408 563.252 92.4516 120.346 88.933 -1472.51 ENERGY: 2718200 6378.4532 12211.1961 5017.1860 252.4476 -113285.2500 1151.6774 2.2238 0.0000 35079.6062 -53192.4598 307.3457 -88272.0659 -53005.9828 309.0375 -12490.8702 -225.7501 456693.7941 -6.6148 -5.6471 SMD 2718300 -24.4058 -3.94686 -22.5292 0 -0 50.3147 PRESSURE: 2718300 -11114.6 5.69159 11.6828 5.69159 -12003.4 230.838 25.4438 230.861 -13395.7 GPRESSURE: 2718300 1080.25 -189.691 78.174 -102.155 636.319 220.39 -12.8787 266.167 -1100.3 PRESSAVG: 2718300 956.141 -80.7062 -16.4617 -80.7062 459.062 134.702 -4.0238 131.737 -1376.48 GPRESSAVG: 2718300 958.399 -81.9185 -13.907 -83.5623 451.196 142.664 -14.6901 134.995 -1377.8 ENERGY: 2718300 6376.0343 12044.5173 5006.2248 253.5583 -113504.9669 1398.4931 1.9941 0.0000 35110.3009 -53313.8441 307.6146 -88424.1450 -53131.1984 308.2048 -12171.2426 205.4223 455813.8979 12.9073 10.5987 SMD 2718400 -24.3718 -4.06986 -22.6175 0 -0 56.3818 PRESSURE: 2718400 -10762.1 54.7566 -20.8217 54.7566 -11859.8 430.726 0.309243 439.739 -13089.5 GPRESSURE: 2718400 1349.93 109.09 157.111 -84.3769 390.391 451.773 251.402 258.053 -1195.74 PRESSAVG: 2718400 796.965 -0.399788 -91.6934 -0.399788 532.213 143.724 -73.9684 150.065 -1411.73 GPRESSAVG: 2718400 782.805 9.92378 -90.1114 4.47259 541.331 138.871 -77.0461 143.984 -1417.49 ENERGY: 2718400 6314.0289 12099.9486 5015.4589 230.0439 -113312.8114 1250.7065 2.3275 0.0000 35164.2359 -53236.0612 308.0872 -88400.2971 -53051.2413 308.1978 -11903.8002 181.5241 456143.0448 -27.5162 -31.1182 SMD 2718500 -24.7095 -4.21173 -22.6516 0 -0 58.6836 PRESSURE: 2718500 -11468.5 39.8568 -198.995 39.8568 -11581.8 -349.122 -191.82 -348.544 -13095.5 GPRESSURE: 2718500 749.128 88.2507 -16.4072 47.4417 306.786 -202.321 -57.3177 -182.634 -1228.79 PRESSAVG: 2718500 736.561 -42.8178 -185.741 -42.8178 554.868 39.7023 -171.032 43.6814 -1265.43 GPRESSAVG: 2718500 747.89 -42.4109 -191.568 -45.5743 548.369 36.3335 -161.516 42.1719 -1263.21 ENERGY: 2718500 6411.5108 12149.9543 5013.3808 245.2374 -113315.2264 1184.2521 1.3792 0.0000 35125.2179 -53184.2939 307.7453 -88309.5118 -53002.1215 308.2838 -12048.6212 -57.6261 455161.3162 8.6656 11.0153 SMD 2718600 -24.4427 -3.71198 -22.8545 0 -0 72.7112 PRESSURE: 2718600 -11517.6 425.229 -440.967 425.229 -11900 -127.472 -444.435 -121.196 -13522.5 GPRESSURE: 2718600 674.656 194.548 -371.076 156.654 383.41 -290.17 -173.069 -108.083 -1532.16 PRESSAVG: 2718600 714.491 74.6898 -129.238 74.6898 522.356 42.6701 -126.398 43.563 -1179.76 GPRESSAVG: 2718600 716.774 63.5724 -129.588 72.6395 520.301 49.129 -131.817 51.645 -1179.04 ENERGY: 2718600 6420.4023 12187.8984 5033.1458 261.4038 -113195.1853 973.3395 1.6457 0.0000 35095.8551 -53221.4947 307.4881 -88317.3498 -53033.3447 308.0033 -12313.3578 -158.0304 455854.5071 19.0280 19.3445 SMD 2718700 -24.265 -3.8582 -22.8531 0 -0 72.5461 PRESSURE: 2718700 -11917.2 -93.127 -177.467 -93.127 -11754.9 -118.094 -181.276 -111.136 -13741.7 GPRESSURE: 2718700 597.863 239.567 -193.445 -91.1 615.415 23.374 -91.0222 19.834 -1380.43 PRESSAVG: 2718700 711.842 2.88265 -105.875 2.88265 449.054 86.9169 -114.318 95.206 -1243.96 GPRESSAVG: 2718700 718.596 13.9104 -103.572 11.6541 446.754 89.5313 -117.174 89.0337 -1243.77 ENERGY: 2718700 6489.8207 12152.5983 4954.9347 246.4726 -113397.4060 979.6120 0.9922 0.0000 35215.9150 -53357.0605 308.5399 -88572.9755 -53171.6989 308.5288 -12471.2664 -55.7188 455142.1689 -27.6868 -26.1384 SMD 2718800 -24.2999 -4.14329 -23.53 0 -0 119.502 PRESSURE: 2718800 -11514.2 -70.1296 -15.2205 -70.1296 -11213.6 -20.3146 -19.1798 -23.8564 -13488.5 GPRESSURE: 2718800 861.894 126.636 62.4428 77.8062 887.398 -57.3076 1.80957 -22.643 -1092.41 PRESSAVG: 2718800 678.351 54.4234 -77.4746 54.4234 584.543 5.67901 -77.1272 7.16582 -1272.12 GPRESSAVG: 2718800 665.564 41.8392 -80.7647 59.8682 588.278 -2.57728 -74.7825 10.35 -1273.33 ENERGY: 2718800 6393.7597 12204.7233 5022.0016 246.9407 -113622.5008 1204.3258 2.2069 0.0000 35117.0396 -53431.5032 307.6737 -88548.5428 -53250.7280 308.3673 -12072.1143 218.9615 455008.1568 -3.0769 -6.4958 SMD 2718900 -24.1723 -4.08637 -23.4118 0 -0 111.225 PRESSURE: 2718900 -10965.7 -75.4869 119.965 -75.4869 -11335.6 -36.846 110.679 -40.7704 -13283.5 GPRESSURE: 2718900 1205.91 298.077 18.4874 141.773 682.982 -82.3706 18.6312 -1.89256 -977.704 PRESSAVG: 2718900 706.994 -19.5448 52.9592 -19.5448 587.421 53.7439 46.6401 50.6711 -1278.5 GPRESSAVG: 2718900 704.417 -16.0653 46.2188 -25.1959 586.944 50.8919 52.9366 61.0382 -1277.55 ENERGY: 2718900 6301.9195 12097.1173 4958.1468 248.7829 -113775.5062 1419.0396 3.0447 0.0000 35342.2067 -53405.2487 309.6464 -88747.4554 -53214.4477 308.2293 -11861.6136 303.7287 455288.5449 5.3035 4.6048 SMD 2719000 -24.261 -3.64988 -23.0082 0 -0 83.1097 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2719000 -11183.7 59.9721 -33.2162 59.9721 -11699.6 117.221 -33.8249 118.442 -13203.1 GPRESSURE: 2719000 533.196 50.0595 35.2175 79.6616 194.753 29.3484 70.1717 56.5509 -1453.94 PRESSAVG: 2719000 676.948 39.0256 99.6132 39.0256 626.186 71.635 96.746 67.9758 -1318.02 GPRESSAVG: 2719000 676.328 42.7516 106.366 29.2319 630.432 76.0462 90.1958 65.1545 -1317.5 TIMING: 2719000 CPU: 63254.3, 0.0231829/step Wall: 63254.3, 0.0231829/step, 21.1287 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2719000 6278.7058 12122.6454 4993.5215 247.6152 -112867.5046 853.7581 2.6293 0.0000 34989.7630 -53378.8663 306.5585 -88368.6293 -53187.8594 308.1549 -12028.8322 -241.9973 457101.0254 -4.9622 -3.5806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2719000 WRITING COORDINATES TO DCD FILE AT STEP 2719000 WRITING COORDINATES TO RESTART FILE AT STEP 2719000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2719000 FINISHED WRITING RESTART VELOCITIES SMD 2719100 -24.013 -3.63206 -23.348 0 -0 106.65 PRESSURE: 2719100 -10851.1 22.1201 -106.333 22.1201 -10775.7 -325.798 -99.0504 -333.419 -12843.8 GPRESSURE: 2719100 1058.34 72.4817 -107.088 -189.185 1087.95 -124.753 71.67 -270.234 -839.218 PRESSAVG: 2719100 706.896 103.609 -1.75111 103.609 533.16 54.673 0.0759787 52.7452 -1168.45 GPRESSAVG: 2719100 716.86 89.7774 -6.3959 104.23 534.21 66.1915 -3.67091 41.9115 -1166.85 ENERGY: 2719100 6385.9512 12109.1364 4991.7080 249.9717 -113618.5297 1460.5408 2.4243 0.0000 35007.2482 -53411.5490 306.7117 -88418.7972 -53226.4180 307.1192 -11490.1900 435.6899 455680.6426 23.8685 28.0740 SMD 2719200 -23.7404 -4.04457 -23.3885 0 -0 109.395 PRESSURE: 2719200 -11461 -14.4673 -135.469 -14.4673 -11195.5 129.893 -131.541 124.839 -12687.1 GPRESSURE: 2719200 722.698 -172.444 -183.044 30.9138 970.204 308.767 -29.5111 147.926 -526.026 PRESSAVG: 2719200 578.852 44.944 50.8309 44.944 531.668 28.4785 52.8934 20.6629 -1210.75 GPRESSAVG: 2719200 578.105 48.8543 56.034 53.1977 531.706 12.7448 54.6351 30.3725 -1205.91 ENERGY: 2719200 6375.0249 12055.1612 5016.0876 235.3680 -113741.2268 1433.4781 0.5957 0.0000 35162.4218 -53463.0895 308.0713 -88625.5113 -53277.1126 307.3194 -11781.2022 388.9588 456101.2013 -33.4085 -32.0315 SMD 2719300 -23.8376 -3.70126 -23.622 0 -0 125.548 PRESSURE: 2719300 -11970.4 477.763 -15.0455 477.763 -12048.3 -23.9042 -19.26 -24.3021 -14310.9 GPRESSURE: 2719300 352.835 238.994 82.6599 175.747 218.475 177.72 130.601 -44.0304 -2051.92 PRESSAVG: 2719300 655.595 121.913 72.4464 121.913 586.502 9.70226 72.7212 5.56564 -1246.91 GPRESSAVG: 2719300 666.017 129.261 68.905 109.627 588.876 19.3513 69.9767 -2.85301 -1260.27 ENERGY: 2719300 6388.3778 12214.3712 5056.7952 259.2842 -113199.8815 937.6995 0.9721 0.0000 34887.8812 -53454.5002 305.6659 -88342.3814 -53267.5068 307.7169 -12776.5202 -493.5367 456424.7746 -1.6055 -1.7911 SMD 2719400 -24.2475 -4.18513 -23.0558 0 -0 86.1428 PRESSURE: 2719400 -11756.4 502.719 -141.057 502.719 -11800.8 -77.1407 -144.421 -82.875 -13665.3 GPRESSURE: 2719400 640.576 198.308 -189.123 230.25 912.951 -24.6369 10.6464 -105.219 -1291.2 PRESSAVG: 2719400 635.242 142.36 10.5467 142.36 551.197 -66.3495 7.15513 -70.3697 -1184.98 GPRESSAVG: 2719400 631.376 139.157 5.47335 152.954 546.445 -68.3316 5.28253 -65.9765 -1180.97 ENERGY: 2719400 6462.8013 12284.6690 4992.2430 250.0125 -113560.5069 1274.1610 0.6913 0.0000 34923.8152 -53372.1136 305.9807 -88295.9288 -53193.9977 308.5811 -12407.4799 87.4431 454897.3177 0.4855 -1.0508 SMD 2719500 -23.8891 -4.02078 -22.2613 0 -0 30.8683 PRESSURE: 2719500 -11735.6 42.6907 47.1572 42.6907 -11779.7 -222.893 38.0627 -237.438 -13444.6 GPRESSURE: 2719500 529.038 -41.5733 21.7886 30.4995 745.982 -23.5669 121.462 -117.634 -1190.48 PRESSAVG: 2719500 777.427 27.5932 -21.5483 27.5932 384.385 -21.5476 -29.2667 -34.9408 -1191.7 GPRESSAVG: 2719500 769.47 30.9148 -18.9773 30.1373 388.801 -14.8059 -22.3994 -50.9053 -1191.91 ENERGY: 2719500 6406.6041 12265.8801 4997.6948 259.6110 -113512.9233 1300.9136 0.7968 0.0000 34961.8449 -53319.5781 306.3139 -88281.4230 -53141.7953 308.3315 -12319.9707 28.1811 455422.4453 -9.9636 -11.2127 SMD 2719600 -24.0355 -3.80998 -21.8273 0 -0 0.649391 PRESSURE: 2719600 -11220.3 -135.021 -129.143 -135.021 -11551.1 5.26285 -144.232 2.70031 -13159.1 GPRESSURE: 2719600 1052.07 -29.6549 -116.336 -50.0013 406.689 53.6952 -54.5581 -15.7187 -1190.59 PRESSAVG: 2719600 696.955 79.5855 -66.4915 79.5855 548.767 -37.9093 -81.0971 -44.8053 -1246.27 GPRESSAVG: 2719600 702.364 70.6166 -67.3201 85.6261 538.842 -50.812 -83.7606 -33.0441 -1242.87 ENERGY: 2719600 6303.8360 12260.5724 5082.7113 248.3949 -113479.5555 1200.6024 1.6190 0.0000 35111.3960 -53270.4236 307.6242 -88381.8196 -53085.2982 307.8555 -11976.8562 89.3901 455541.6536 -0.1826 -0.5561 SMD 2719700 -24.2619 -3.77452 -21.9008 0 -0 5.68075 PRESSURE: 2719700 -11245.9 -36.0629 -142.009 -36.0629 -11225.8 -363.596 -158.708 -362.786 -13363.2 GPRESSURE: 2719700 1095.03 30.3871 -180.86 10.3508 753.322 -220.433 -201.212 -218.53 -1170.14 PRESSAVG: 2719700 829.672 9.77298 -33.2787 9.77298 435.273 65.8939 -46.8012 67.711 -1304.69 GPRESSAVG: 2719700 825.337 13.7763 -30.9724 -1.18491 438.496 78.1944 -47.3864 70.8237 -1304.36 ENERGY: 2719700 6415.3251 12109.4075 5041.4381 241.0657 -113394.2099 1252.4304 0.7644 0.0000 35105.5227 -53228.2562 307.5728 -88333.7788 -53049.9884 307.8557 -11944.9389 226.0718 455440.1363 -13.2493 -13.5085 SMD 2719800 -23.9975 -3.81796 -22.1468 0 -0 22.7063 PRESSURE: 2719800 -12208.8 -55.5252 -55.4625 -55.5252 -11843 -363.52 -69.3972 -365.67 -13723.9 GPRESSURE: 2719800 103.956 125.891 95.0601 -188.781 160.456 -339.741 -151.321 -251.172 -1653.92 PRESSAVG: 2719800 657.13 17.2043 -68.6793 17.2043 536.295 -49.8574 -78.7124 -51.8184 -1181.16 GPRESSAVG: 2719800 659.401 18.471 -63.8975 9.43101 537.485 -62.0847 -78.4218 -58.1296 -1183.04 ENERGY: 2719800 6468.5204 12253.6083 5065.3290 253.1550 -113592.4829 1191.8695 1.4371 0.0000 35211.2903 -53147.2733 308.4994 -88358.5636 -52963.8258 308.5393 -12591.9125 -463.1692 455791.9283 4.0874 4.6163 SMD 2719900 -23.4666 -4.10589 -22.0551 0 -0 16.2669 PRESSURE: 2719900 -12052.6 174.2 -332.357 174.2 -11473.2 153.511 -332.366 161.609 -13562.8 GPRESSURE: 2719900 274.463 98.2981 -8.7701 -15.1431 589.56 191.141 -66.0085 287.301 -1287.92 PRESSAVG: 2719900 714.806 35.1687 -50.5789 35.1687 531.8 -27.4051 -58.9833 -22.2048 -1141.67 GPRESSAVG: 2719900 714.428 36.5212 -54.5038 30.1969 533.121 -19.2493 -52.2711 -22.417 -1139.8 ENERGY: 2719900 6403.2039 12113.7153 5080.5283 242.0769 -113372.8948 1158.9219 1.2974 0.0000 35194.9567 -53178.1944 308.3563 -88373.1511 -52987.6815 308.6766 -12362.8571 -141.2985 456323.6018 34.9773 35.9180 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2720000 -23.3476 -3.94806 -21.6076 0 0 -14.8933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2720000 -11486.3 23.8998 102.614 23.8998 -11725.3 -26.233 97.1737 -16.5224 -13545 GPRESSURE: 2720000 765.681 -102.187 43.5517 37.7073 662.334 0.725678 38.5039 209.155 -953.289 PRESSAVG: 2720000 687.079 24.6591 -8.10084 24.6591 597.117 105.596 -10.4543 115.208 -1212.72 GPRESSAVG: 2720000 682.745 23.315 -3.41062 34.7059 596.298 102.429 -19.2646 123.047 -1211.43 TIMING: 2720000 CPU: 63277.5, 0.023203/step Wall: 63277.5, 0.023203/step, 21.1405 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720000 6318.3547 12318.8673 5033.0248 257.6118 -113368.6034 1200.5310 1.5843 0.0000 35192.0397 -53046.5899 308.3308 -88238.6295 -52857.7304 308.7094 -12252.2151 158.2422 455606.7444 23.8246 22.5374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2720000 WRITING COORDINATES TO DCD FILE AT STEP 2720000 WRITING COORDINATES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART VELOCITIES SMD 2720100 -23.5814 -3.92191 -22.0681 0 -0 17.0302 PRESSURE: 2720100 -11350.6 -118.275 276.562 -118.275 -11224.3 -84.3599 271.605 -86.0442 -13484.7 GPRESSURE: 2720100 785.653 -313.769 240.263 -150.616 1006.56 -111.931 179.369 -43.6675 -1116.02 PRESSAVG: 2720100 564.425 37.6675 57.7544 37.6675 575.44 24.2949 54.1707 26.3174 -1176.24 GPRESSAVG: 2720100 559.439 41.751 43.9174 30.71 569.432 24.0443 57.1749 35.8681 -1177.76 ENERGY: 2720100 6423.5993 12151.1472 5084.5795 254.3282 -113593.0360 1405.8508 0.9877 0.0000 35317.6214 -52954.9219 309.4310 -88272.5433 -52762.1133 308.7862 -12019.8689 225.3995 454568.1821 -12.1246 -16.2967 SMD 2720200 -24.1274 -3.95115 -22.8008 0 -0 67.8694 PRESSURE: 2720200 -10980.5 383.202 94.88 383.202 -11239 72.6978 113.733 66.3414 -12937.3 GPRESSURE: 2720200 1162.21 182.692 149.092 198.958 853.175 -1.27842 -29.4974 -91.0994 -1039.62 PRESSAVG: 2720200 642.981 57.7276 92.6382 57.7276 632.46 183.281 99.3609 181.81 -1198.11 GPRESSAVG: 2720200 649.879 51.9026 106.863 65.802 631.798 177.805 98.9526 170.365 -1199.19 ENERGY: 2720200 6351.6218 12148.4277 4974.9855 238.1975 -113544.2622 1331.8083 1.7142 0.0000 35544.0214 -52953.4858 311.4146 -88497.5072 -52762.9948 310.2766 -11718.9426 325.2559 455620.7991 25.7771 27.4969 LDB: ============= START OF LOAD BALANCING ============== 63326.5 LDB: ============== END OF LOAD BALANCING =============== 63326.5 SMD 2720300 -24.6842 -4.13246 -23.1784 0 -0 94.0342 PRESSURE: 2720300 -11618.2 319.828 -55.0027 319.828 -11490.5 327.107 -30.7836 320.24 -12976.2 GPRESSURE: 2720300 753.692 118.801 120.103 99.7051 699.57 303.955 -148.775 221.994 -1196.56 PRESSAVG: 2720300 644.871 37.334 124.929 37.334 536.33 176.349 146.939 169.743 -1277.56 GPRESSAVG: 2720300 648.638 43.2606 130.98 36.1165 546.761 182.694 143.41 156.769 -1276.72 ENERGY: 2720300 6421.4390 12204.1437 5009.4959 245.5028 -113379.8667 1336.6562 2.5867 0.0000 35238.0261 -52922.0164 308.7337 -88160.0425 -52738.8489 309.6830 -12028.2802 85.5663 455256.4929 -32.1202 -27.1077 LDB: ============= START OF LOAD BALANCING ============== 63328.8 LDB: TIME 63328.8 LOAD: AVG 1.54258 MAX 1.57109 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25902 LDB: TIME 63328.8 LOAD: AVG 1.54258 MAX 1.57109 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25902 LDB: ============== END OF LOAD BALANCING =============== 63328.8 SMD 2720400 -24.1649 -4.28498 -22.9841 0 -0 80.4619 PRESSURE: 2720400 -11874.8 -7.59178 -112.82 -7.59178 -11946.1 321.512 -89.0984 331.298 -13384.9 GPRESSURE: 2720400 334.777 -150.533 -60.0109 -156.846 393.646 239.211 152.087 171.827 -1231.47 PRESSAVG: 2720400 734.735 21.5905 53.7713 21.5905 503.851 97.2059 74.081 98.5983 -1243.46 GPRESSAVG: 2720400 738.262 16.552 43.2163 24.2359 504.114 88.3379 83.1901 109.996 -1246.73 ENERGY: 2720400 6446.1625 12180.1995 4993.3757 235.0602 -113148.7640 1085.1690 3.6349 0.0000 35223.4188 -52981.7434 308.6057 -88205.1622 -52796.7447 308.7452 -12401.9149 -167.6810 455853.7343 -1.6257 -1.4525 SMD 2720500 -24.1433 -4.31391 -23.0337 0 -0 83.8387 PRESSURE: 2720500 -11636.1 131.778 -280.451 131.778 -12224.4 809.697 -263.035 818.851 -13645.8 GPRESSURE: 2720500 844.587 30.4509 74.8568 -8.05305 254.539 425.319 -105.879 363.553 -1325.79 PRESSAVG: 2720500 677.175 106.648 -33.1026 106.648 532.688 196.717 -9.43945 206.104 -1275.15 GPRESSAVG: 2720500 671.518 100.562 -39.49 110.431 539.019 188.586 -8.05638 211.47 -1273.43 ENERGY: 2720500 6496.7682 12213.9067 4963.5111 249.5820 -113405.3685 1120.5717 1.7215 0.0000 35334.5434 -53024.7640 309.5793 -88359.3074 -52832.4868 308.7748 -12502.1216 -75.5546 454588.8155 -21.7613 -20.9649 SMD 2720600 -23.8544 -4.38328 -23.2443 0 -0 98.4029 PRESSURE: 2720600 -12395.5 70.7774 -219.582 70.7774 -12381 273.949 -207.688 279.26 -13478 GPRESSURE: 2720600 107.84 25.9185 33.5678 122.118 196.55 311.719 19.4695 82.9839 -1408.92 PRESSAVG: 2720600 674.818 137.209 -46.2954 137.209 608.77 171.366 -30.8911 179.6 -1258.54 GPRESSAVG: 2720600 680.104 147.994 -33.6128 132.259 594.694 192.99 -38.2712 170.2 -1255.05 ENERGY: 2720600 6447.7477 12135.5379 4987.2960 244.2908 -113152.9052 972.3227 0.8963 0.0000 35199.6325 -53165.1812 308.3973 -88364.8137 -52980.8135 308.9208 -12751.5146 -368.1758 454850.1672 8.3480 6.5819 SMD 2720700 -23.8476 -4.14767 -23.1376 0 -0 90.9212 PRESSURE: 2720700 -11759 443.599 22.8787 443.599 -11493.4 59.3117 30.118 58.6218 -12713.4 GPRESSURE: 2720700 846.446 302.061 54.511 202.837 896.658 205.012 174.528 -65.8233 -785.146 PRESSAVG: 2720700 720.41 117.647 -50.4606 117.647 604.239 135.621 -40.5654 134.353 -1244.17 GPRESSAVG: 2720700 713.729 104.56 -55.7403 119.188 601.354 128.464 -40.6656 132.907 -1252.89 ENERGY: 2720700 6359.2841 12065.7961 5034.2635 253.2642 -113391.3747 1142.7303 1.0956 0.0000 35251.2469 -53283.6940 308.8495 -88534.9409 -53099.9691 308.0822 -11988.6003 319.3194 453867.6013 26.8263 20.7325 SMD 2720800 -24.1501 -4.12737 -23.1913 0 -0 94.5812 PRESSURE: 2720800 -11601.3 176.01 -28.3431 176.01 -11619.6 121.333 -27.8599 132.394 -13238.3 GPRESSURE: 2720800 809.835 191.685 -89.1829 144.276 457.157 230.344 -78.742 121.92 -1426.95 PRESSAVG: 2720800 754.592 103.706 92.8965 103.706 575.924 62.9262 101.059 65.8186 -1358.58 GPRESSAVG: 2720800 755.619 110.38 82.7646 106.868 572.225 63.4723 103.386 70.5113 -1350.17 ENERGY: 2720800 6438.8219 12204.2201 5018.9464 246.9437 -113374.5421 1059.5995 1.7387 0.0000 35154.5544 -53249.7173 308.0023 -88404.2718 -53056.3382 308.4365 -12153.0891 -53.3190 453825.4745 -9.3528 -7.4424 SMD 2720900 -24.4445 -4.16617 -23.251 0 -0 98.6631 PRESSURE: 2720900 -11478.1 190.238 -63.9172 190.238 -11777.1 -174.552 -77.3482 -163.003 -13289 GPRESSURE: 2720900 659.058 -59.1913 -47.6361 -36.6021 128.037 -117.025 70.009 -223.517 -1624.1 PRESSAVG: 2720900 732.226 77.3151 -21.0734 77.3151 564.074 55.9331 -25.8392 67.1984 -1361.44 GPRESSAVG: 2720900 733.675 88.9094 -11.3141 73.5356 574.755 59.4147 -24.5007 68.2516 -1367.12 ENERGY: 2720900 6368.3760 12136.0595 4961.9513 236.7319 -113164.9343 936.0163 2.8732 0.0000 35287.5616 -53235.3645 309.1677 -88522.9261 -53049.6936 308.8635 -12181.3983 -279.0025 454937.9359 -21.7149 -19.5633 SMD 2721000 -24.6589 -3.78086 -22.329 0 -0 34.5296 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2721000 -11191.1 554.828 35.2668 554.828 -11770.2 142.001 17.9758 148.26 -13766.5 GPRESSURE: 2721000 901.002 293.228 13.8659 219.847 402.934 69.7398 129.01 265.801 -1721.82 PRESSAVG: 2721000 886.085 133.996 12.6692 133.996 490.074 70.538 -7.1853 78.0565 -1322.29 GPRESSAVG: 2721000 886.911 121.451 12.7538 140.001 493.461 59.5188 0.574918 83.1742 -1314.62 TIMING: 2721000 CPU: 63300.7, 0.023223/step Wall: 63300.7, 0.023223/step, 21.1523 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2721000 6413.4619 12144.9611 4959.9473 244.3089 -113586.6628 1238.4758 2.6973 0.0000 35328.6693 -53254.1411 309.5278 -88582.8105 -53067.1369 309.5547 -12242.6279 -139.2946 453703.5411 17.9556 21.9162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2721000 WRITING COORDINATES TO DCD FILE AT STEP 2721000 WRITING COORDINATES TO RESTART FILE AT STEP 2721000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2721000 FINISHED WRITING RESTART VELOCITIES SMD 2721100 -24.3222 -4.0985 -22.1097 0 -0 19.2268 PRESSURE: 2721100 -11136.7 285.951 -98.9093 285.951 -11746.6 71.405 -102.891 79.2303 -13446.5 GPRESSURE: 2721100 986.216 158.564 -157.639 186.716 302.115 63.6499 -124.17 -94.4641 -1395.74 PRESSAVG: 2721100 887.902 77.7558 -12.0502 77.7558 508.139 93.7727 -20.364 100.412 -1414.9 GPRESSAVG: 2721100 884.822 81.6479 -15.7279 72.8969 506.081 109.69 -35.5786 96.0496 -1414.25 ENERGY: 2721100 6346.7548 12092.6026 5037.2361 235.6094 -113122.7692 1065.0729 2.0190 0.0000 35132.5733 -53210.9012 307.8098 -88343.4745 -53027.0069 308.9198 -12109.9187 -35.8046 455427.8067 -6.2867 -7.7812 SMD 2721200 -23.9151 -3.63446 -22.4561 0 -0 43.2232 PRESSURE: 2721200 -10793.2 47.2368 -342.626 47.2368 -11236.4 268.416 -357.695 266.747 -13561.2 GPRESSURE: 2721200 1142.85 122.522 -346.187 53.7025 943.226 262.414 -147.3 255.369 -1118.47 PRESSAVG: 2721200 902.722 152.007 60.0976 152.007 418.154 108.771 51.4539 112.698 -1413.16 GPRESSAVG: 2721200 907.062 144.412 60.2695 162.027 418.164 98.3877 61.2959 112.658 -1411.72 ENERGY: 2721200 6356.0268 12108.0758 5021.8461 255.3328 -113269.1542 1117.1852 1.8341 0.0000 35253.1111 -53155.7423 308.8658 -88408.8534 -52970.4691 308.1114 -11863.6007 322.5367 454525.5082 -30.7611 -28.8324 SMD 2721300 -24.295 -3.90487 -22.4016 0 -0 39.3637 PRESSURE: 2721300 -11680.5 -258.242 241.074 -258.242 -12203.8 -12.8758 226.34 -15.0886 -13839.3 GPRESSURE: 2721300 462.398 -43.4537 189.616 -277.667 19.2123 108.399 235.755 -67.8546 -1543.6 PRESSAVG: 2721300 869.069 151.799 90.184 151.799 462.073 68.5402 76.4229 65.4934 -1364.3 GPRESSAVG: 2721300 871.966 160.733 88.9565 141.778 457.037 72.763 79.6523 70.9585 -1361.92 ENERGY: 2721300 6377.2966 12198.9221 5050.4958 252.8432 -113166.6351 1113.7361 3.0214 0.0000 35094.1981 -53076.1218 307.4735 -88170.3200 -52895.3325 309.2616 -12574.5396 -353.9960 455785.9747 -11.0519 -10.9716 SMD 2721400 -24.3928 -4.11011 -22.837 0 -0 69.5485 PRESSURE: 2721400 -10625.2 87.6802 40.2503 87.6802 -11406.4 315.365 23.7116 314.229 -13225.5 GPRESSURE: 2721400 1223.81 161.286 -135.712 25.5846 888.735 294.886 -121.854 307.428 -1025.57 PRESSAVG: 2721400 1007.49 68.8971 174.072 68.8971 366.238 120.1 159.978 118.234 -1415.51 GPRESSAVG: 2721400 1001.93 65.9737 172.609 73.5752 386.695 110.781 148.92 117.201 -1420.09 ENERGY: 2721400 6323.9880 12006.8945 5010.6535 224.5514 -113109.4021 1088.6362 3.7003 0.0000 35383.4495 -53067.5287 310.0078 -88450.9782 -52881.5890 308.7252 -11752.3703 362.3260 455691.1205 -13.9267 -10.4861 SMD 2721500 -24.1122 -3.99492 -22.9987 0 -0 80.7153 PRESSURE: 2721500 -11163.5 154.024 -10.9624 154.024 -11501.5 95.3812 -20.7545 98.5088 -13347.5 GPRESSURE: 2721500 978.746 229.972 -254.811 60.0812 650.64 77.8638 -89.7689 72.165 -1475.03 PRESSAVG: 2721500 953.986 81.7553 74.5443 81.7553 425.54 66.5552 59.0685 68.5384 -1349.56 GPRESSAVG: 2721500 961.096 85.2573 68.2245 76.5623 418.523 72.0057 59.9034 67.7224 -1350.61 ENERGY: 2721500 6334.0578 12092.7904 5004.3437 238.3250 -113379.5874 1277.5009 5.3980 0.0000 35347.7273 -53079.4443 309.6948 -88427.1715 -52892.0623 309.5348 -12004.1480 51.4536 455403.4298 9.9898 9.6691 SMD 2721600 -24.1551 -3.95333 -23.1725 0 -0 92.7195 PRESSURE: 2721600 -11309.3 -320.625 348.544 -320.625 -11706.1 -205.403 342.16 -208.697 -13753.7 GPRESSURE: 2721600 851.064 32.608 228.24 -103.015 799.408 -93.9739 -8.90876 -316.805 -1520.84 PRESSAVG: 2721600 1010.23 -7.89518 56.6986 -7.89518 351.764 -44.4609 50.1535 -45.9735 -1399.08 GPRESSAVG: 2721600 1003.02 -15.1757 66.2426 -9.28132 356.277 -42.1232 50.575 -50.0826 -1392.46 ENERGY: 2721600 6291.0139 12110.7886 5104.7990 260.4220 -113244.9821 1253.2792 3.5917 0.0000 35167.1855 -53053.9021 308.1130 -88221.0876 -52866.8261 308.5521 -12256.3807 43.2099 455777.1001 -12.3644 -11.0519 SMD 2721700 -23.7888 -3.83966 -22.8368 0 -0 69.3245 PRESSURE: 2721700 -11186.5 19.6527 348.682 19.6527 -12375.4 109.228 338.926 106.99 -13210 GPRESSURE: 2721700 838.975 16.1217 89.3118 198.855 222.059 278.773 298.805 -66.1977 -998.442 PRESSAVG: 2721700 788.657 -20.9521 31.7926 -20.9521 447.646 43.0694 26.7121 42.3364 -1197.31 GPRESSAVG: 2721700 782.805 -28.877 32.3905 -17.3571 451.354 46.5136 31.4347 48.1184 -1199.07 ENERGY: 2721700 6176.1095 12148.7867 5040.1938 241.5816 -113129.6281 1225.8754 4.1284 0.0000 35211.2884 -53081.6643 308.4994 -88292.9526 -52894.0115 308.9796 -12257.3191 20.8640 455665.5604 12.9966 11.6948 SMD 2721800 -24.118 -3.68525 -22.1062 0 -0 18.4932 PRESSURE: 2721800 -11229.6 22.5396 104.716 22.5396 -11881.6 -194.263 92.2753 -207.595 -13262.4 GPRESSURE: 2721800 984.407 71.5282 139.368 -61.0038 624.689 -40.4432 -1.97201 -198.391 -1026.37 PRESSAVG: 2721800 782.397 0.742872 117.346 0.742872 382.629 -62.6715 108.431 -73.0689 -1224 GPRESSAVG: 2721800 794.278 15.3637 122.064 -5.48421 371.297 -54.9662 106.129 -79.0774 -1227.45 ENERGY: 2721800 6314.1562 12010.3672 4987.4535 225.2878 -113032.1314 1211.7433 3.1297 0.0000 35146.4004 -53133.5933 307.9309 -88279.9937 -52950.7065 307.5263 -12124.5068 194.2416 455624.3041 -19.6595 -20.6250 SMD 2721900 -24.0873 -3.3362 -22.1104 0 -0 18.7161 PRESSURE: 2721900 -11738.2 102.385 124.196 102.385 -12015.5 -132.254 114.863 -141.943 -13326.6 GPRESSURE: 2721900 815.934 79.5029 61.2621 308.449 371.684 76.6777 -67.3794 -164.333 -1314 PRESSAVG: 2721900 765.811 -39.1147 42.4351 -39.1147 507.468 -7.41995 29.3851 -17.7546 -1252.96 GPRESSAVG: 2721900 763.552 -35.8842 39.19 -48.6209 502.976 -13.4972 32.3823 -18.6541 -1255.88 ENERGY: 2721900 6375.7156 12263.9193 5009.1170 260.1662 -113299.4051 1251.2981 2.3531 0.0000 34996.7609 -53140.0748 306.6199 -88136.8357 -52951.3220 307.8677 -12360.0759 -42.1284 456134.7910 6.7729 3.5499 SMD 2722000 -24.1146 -3.2806 -22.3267 0 -0 33.6757 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2722000 -11949.6 -176.931 -200.107 -176.931 -12522.8 13.2479 -206.319 3.50832 -13997 GPRESSURE: 2722000 430.091 55.2291 -128.276 -19.5041 213.096 1.8375 -145.58 68.7421 -1595.41 PRESSAVG: 2722000 724.527 9.05215 75.3221 9.05215 437.083 59.2839 62.2731 48.7863 -1184.02 GPRESSAVG: 2722000 715.546 17.5198 76.1118 13.8639 447.228 47.7287 61.9902 55.6407 -1190.92 TIMING: 2722000 CPU: 63323.9, 0.0232148/step Wall: 63323.9, 0.0232148/step, 21.1384 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2722000 6395.7599 12058.6475 4987.4513 255.3286 -113495.7806 1231.8798 3.8194 0.0000 35370.5199 -53192.3742 309.8945 -88562.8941 -53005.2950 308.7966 -12823.1098 -317.4075 455661.4558 -7.4703 -9.3838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2722000 WRITING COORDINATES TO DCD FILE AT STEP 2722000 WRITING COORDINATES TO RESTART FILE AT STEP 2722000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2722000 FINISHED WRITING RESTART VELOCITIES SMD 2722100 -23.9583 -3.3325 -22.4519 0 -0 42.3035 PRESSURE: 2722100 -10648.4 -204 204.386 -204 -11578.3 136.711 197.591 127.651 -12903.9 GPRESSURE: 2722100 1445.95 -146.155 177.442 -249.06 814.693 300.499 128.89 259.622 -710.204 PRESSAVG: 2722100 784.603 -3.68175 33.1674 -3.68175 483.714 39.0326 29.371 28.7679 -1207.44 GPRESSAVG: 2722100 785.269 -24.8477 21.771 5.04318 471.884 50.5455 26.3326 32.8034 -1198.78 ENERGY: 2722100 6323.8765 12027.3266 5046.0909 239.7152 -113478.7248 1258.1019 3.2127 0.0000 35334.8328 -53245.5682 309.5818 -88580.4011 -53060.7385 308.4852 -11710.2015 516.8122 454470.0731 20.2927 19.4579 SMD 2722200 -24.2273 -3.50017 -22.6068 0 -0 52.9967 PRESSURE: 2722200 -11101.5 -21.3008 280.958 -21.3008 -11875.9 370.384 257.675 362.925 -12997.3 GPRESSURE: 2722200 853.373 -86.185 250.974 -32.0984 424.483 189.923 180.857 361.467 -973.479 PRESSAVG: 2722200 796.783 -120.493 51.5202 -120.493 410.709 -27.1308 38.8354 -37.0812 -1247.8 GPRESSAVG: 2722200 811.969 -120.421 65.8129 -121.465 407.594 -25.7225 36.7715 -49.2374 -1251.74 ENERGY: 2722200 6455.6307 12158.8008 4975.3813 247.9031 -113596.7439 1433.6595 3.3314 0.0000 35151.8143 -53170.2230 307.9783 -88322.0372 -52991.5807 308.8419 -11991.5672 101.4591 454075.5013 -13.4369 -10.7248 SMD 2722300 -24.4051 -3.41493 -23.2258 0 -0 95.9398 PRESSURE: 2722300 -11637.4 -13.0306 242.164 -13.0306 -11519.7 210.092 221.618 207.911 -12981.3 GPRESSURE: 2722300 760.246 7.36843 134.65 44.4667 520.738 187.234 105.967 102.097 -1245.27 PRESSAVG: 2722300 718.607 -101.529 129.762 -101.529 529.358 94.9233 106.614 91.4412 -1260.24 GPRESSAVG: 2722300 709.078 -92.9836 119.428 -86.7851 535.493 91.0818 107.97 96.1939 -1254.37 ENERGY: 2722300 6399.2656 12200.6064 5025.2206 236.8279 -113272.2345 1085.2003 2.2385 0.0000 35113.6416 -53209.2336 307.6439 -88322.8752 -53025.2217 308.9309 -12046.1395 11.9034 454842.7623 -4.0909 -3.2677 SMD 2722400 -24.6883 -3.36528 -23.198 0 -0 93.9372 PRESSURE: 2722400 -11989.5 -211.164 360.648 -211.164 -11497.8 413.928 339.375 411.262 -13184.1 GPRESSURE: 2722400 624.383 -180.342 154.009 27.479 648.545 272.663 135.646 283.742 -1081.34 PRESSAVG: 2722400 706.715 -143.584 104.792 -143.584 556.607 180.145 81.8653 179.387 -1178.7 GPRESSAVG: 2722400 713.448 -142.655 108.369 -151.047 546.824 176.999 78.6589 183.882 -1175.78 ENERGY: 2722400 6347.2380 12222.9706 4998.2757 263.5546 -113451.9195 1260.7334 2.2107 0.0000 35183.8565 -53173.0800 308.2591 -88356.9365 -52989.6644 308.7397 -12223.7910 63.8630 455098.2682 28.2087 28.1623 SMD 2722500 -23.9966 -3.46536 -23.1481 0 -0 90.397 PRESSURE: 2722500 -11663.9 -131.903 -376.771 -131.903 -11665.6 106.497 -404.155 102.014 -13459.6 GPRESSURE: 2722500 915.254 -34.3564 -283.612 75.0811 616.187 183.229 -171.712 316.284 -1321.03 PRESSAVG: 2722500 714.035 -85.3807 79.4955 -85.3807 600.39 157.87 55.1646 155.27 -1294.3 GPRESSAVG: 2722500 711.842 -80.5062 86.2393 -95.1047 604.525 163.546 47.3694 153.865 -1299.23 ENERGY: 2722500 6393.6936 12193.6997 5078.9562 264.3063 -113337.9683 1228.0679 1.8444 0.0000 35041.9273 -53135.4728 307.0156 -88177.4001 -52955.1552 308.5020 -12263.0387 70.1366 455170.7461 6.7099 5.7127 SMD 2722600 -23.5513 -3.85996 -22.2868 0 -0 30.484 PRESSURE: 2722600 -10712.7 -423.328 384.995 -423.328 -10420.5 -96.9045 373.189 -107.567 -12891.9 GPRESSURE: 2722600 1580.87 -79.3078 109.263 -255.352 1662.85 -75.6973 425.277 -158.457 -586.037 PRESSAVG: 2722600 621.935 -154.668 127.99 -154.668 565.825 211.476 109.646 202.667 -1266.24 GPRESSAVG: 2722600 615.304 -163.304 114.87 -164.253 570.788 195.046 119.619 201.869 -1268.23 ENERGY: 2722600 6324.2436 12253.7547 5020.0433 247.0818 -113547.3262 1447.6826 1.5713 0.0000 35167.3351 -53085.6137 308.1143 -88252.9488 -52904.2325 308.3177 -11341.6893 885.8958 454415.8926 -26.1583 -27.3804 SMD 2722700 -23.2407 -3.62717 -21.919 0 -0 4.86554 PRESSURE: 2722700 -12145.6 -570.712 146.867 -570.712 -11674.1 376.716 137.031 367.115 -13610.5 GPRESSURE: 2722700 8.75312 -395.688 224.832 -370.766 295.195 369.569 96.5911 175.872 -1666.18 PRESSAVG: 2722700 583.218 -70.17 141.883 -70.17 576.91 74.2672 128.373 64.509 -1272.85 GPRESSAVG: 2722700 579.271 -68.3754 143.437 -61.9215 576.944 77.6027 130.429 51.4884 -1271.42 ENERGY: 2722700 6394.2864 12119.5401 5057.1420 240.5806 -113041.0446 959.1869 1.2422 0.0000 35180.0500 -53089.0163 308.2257 -88269.0663 -52897.1149 308.9324 -12476.7363 -454.0776 455640.3368 -37.5755 -38.4007 SMD 2722800 -23.0972 -3.98108 -22.4279 0 -0 40.1526 PRESSURE: 2722800 -12133.3 242.694 269.247 242.694 -11707.1 201.641 254.161 196.176 -12949.3 GPRESSURE: 2722800 325.772 42.6428 -77.248 110.463 278.006 32.2352 -10.2306 -11.1977 -1232.87 PRESSAVG: 2722800 541.15 -91.2773 123.751 -91.2773 591.018 223.879 107.915 217.485 -1070.91 GPRESSAVG: 2722800 547.195 -100.815 123.698 -86.0674 581.929 223.097 108.97 223.136 -1066.64 ENERGY: 2722800 6364.5619 12108.3812 5021.2061 238.6739 -113355.7672 1160.7070 1.2609 0.0000 35370.8687 -53090.1074 309.8976 -88460.9761 -52904.0278 308.8800 -12263.2221 -209.6982 456105.3488 20.4198 20.8295 SMD 2722900 -23.4425 -3.74896 -23.0418 0 -0 82.7366 PRESSURE: 2722900 -11761.1 -64.3643 361.71 -64.3643 -10956 210.506 350.434 217.365 -13478.5 GPRESSURE: 2722900 547.564 -86.4472 16.866 -98.8261 1021.15 123.19 21.8526 -115.511 -1458.88 PRESSAVG: 2722900 475.821 80.2125 132.727 80.2125 658.646 171.123 119.093 175.428 -1167.37 GPRESSAVG: 2722900 481.789 89.4828 138.8 86.5341 664.114 169.269 118.722 184.26 -1170.32 ENERGY: 2722900 6371.1911 12113.9310 5017.5543 253.3448 -113512.5326 1339.0804 1.0533 0.0000 35335.0724 -53081.3052 309.5839 -88416.3776 -52893.4152 309.2265 -12065.1958 36.6124 455982.5804 -10.9678 -8.1383 SMD 2723000 -23.9616 -3.90475 -22.9804 0 -0 78.3989 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2723000 -11392 -515.751 -411.582 -515.751 -11610 364.112 -427.608 366.764 -12794.6 GPRESSURE: 2723000 585.72 -243.253 -125.898 -266.499 590.866 246.404 -384.719 156.228 -859.725 PRESSAVG: 2723000 569.043 -118.829 -30.4688 -118.829 564.064 174.11 -41.1142 179.034 -1244.76 GPRESSAVG: 2723000 561.255 -116.778 -33.2275 -125.066 573.478 185 -37.5572 172.261 -1243.51 TIMING: 2723000 CPU: 63347.1, 0.0232197/step Wall: 63347.1, 0.0232197/step, 21.1364 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2723000 6405.1320 12265.4829 5053.2411 219.2508 -113151.6796 1159.8169 2.4588 0.0000 34995.8116 -53050.4856 306.6115 -88046.2972 -52869.0202 309.4282 -11932.1812 105.6202 457180.2041 -37.2173 -36.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2723000 WRITING COORDINATES TO DCD FILE AT STEP 2723000 WRITING COORDINATES TO RESTART FILE AT STEP 2723000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2723000 FINISHED WRITING RESTART VELOCITIES SMD 2723100 -23.7832 -3.4861 -22.5543 0 -0 48.7273 PRESSURE: 2723100 -11865.9 -150.906 -365.287 -150.906 -11389.3 -196.01 -379.873 -194.64 -13620.2 GPRESSURE: 2723100 529.435 -75.2564 -86.3599 -65.0381 454.017 -111.578 -194.045 54.4778 -1627.47 PRESSAVG: 2723100 682.403 -105.518 41.6899 -105.518 633.79 105.282 21.9758 108.557 -1187.22 GPRESSAVG: 2723100 690.439 -109.408 54.1459 -108.52 627.679 102.807 25.0547 115.856 -1193.01 ENERGY: 2723100 6428.9149 12308.5527 4956.0309 231.1022 -113367.7819 1151.0796 2.7692 0.0000 35264.0627 -53025.2697 308.9618 -88289.3324 -52844.9059 308.9629 -12291.7772 -214.6725 457182.1339 42.9891 41.7026 SMD 2723200 -23.1566 -3.32891 -22.7719 0 -0 63.776 PRESSURE: 2723200 -12268.2 -322.653 -91.9904 -322.653 -11821.4 162.049 -106.875 172.625 -13784.4 GPRESSURE: 2723200 556.08 -19.7516 114.206 39.1005 199.122 301.005 24.853 224.412 -1404.49 PRESSAVG: 2723200 621.588 -40.4177 35.7175 -40.4177 585.144 35.7834 19.6103 41.041 -1257.4 GPRESSAVG: 2723200 625.489 -32.2292 27.3335 -22.619 578.89 46.7614 17.2258 34.3798 -1255.62 ENERGY: 2723200 6366.7886 12271.7375 4988.2253 226.2665 -113425.3046 1224.5281 2.4432 0.0000 35238.4565 -53106.8589 308.7374 -88345.3154 -52916.6912 309.3723 -12624.6783 -216.4289 456829.5511 -16.8893 -17.0795 SMD 2723300 -23.2944 -3.57454 -22.7312 0 -0 60.8769 PRESSURE: 2723300 -11507.2 -309.968 72.1821 -309.968 -10800.1 -7.7318 71.5036 3.90533 -13532.4 GPRESSURE: 2723300 997.701 -342.132 78.5934 -122.912 1077.16 121.654 -6.98148 -0.345523 -1166.22 PRESSAVG: 2723300 659.772 -30.052 75.0678 -30.052 562.227 108.09 67.9539 120.606 -1194.16 GPRESSAVG: 2723300 653.909 -36.2222 70.9044 -38.6516 564.795 97.6559 68.8599 114.339 -1190.46 ENERGY: 2723300 6396.6793 12267.8769 5017.2342 234.0403 -113405.8466 1329.0023 1.2348 0.0000 35085.2566 -53074.5223 307.3952 -88159.7789 -52889.1368 309.0685 -11946.5832 302.8799 456576.4552 9.2787 9.4139 SMD 2723400 -23.4051 -3.62646 -22.2379 0 -0 26.5327 PRESSURE: 2723400 -11518.1 -97.3738 -27.8416 -97.3738 -11600.4 483.803 -16.7755 494.872 -12973.3 GPRESSURE: 2723400 1066.74 -139.93 -88.7268 -151.932 776.861 137.411 -149.719 206.379 -693.509 PRESSAVG: 2723400 767.448 -100.767 6.38563 -100.767 642.083 64.5683 11.8689 78.3784 -1312.74 GPRESSAVG: 2723400 761.558 -102.065 13.5542 -100.481 650.263 63.2008 2.63311 89.3747 -1312.55 ENERGY: 2723400 6277.1455 12184.8285 4989.8517 258.7442 -113500.6991 1408.5675 1.7042 0.0000 35270.6978 -53109.1597 309.0199 -88379.8575 -52925.1001 308.8325 -12030.6017 383.3633 456229.1286 32.2622 33.0915 SMD 2723500 -22.9457 -3.20712 -22.2987 0 -0 30.6913 PRESSURE: 2723500 -11565.1 21.5517 357.064 21.5517 -11517.7 -19.3091 352.351 -12.3484 -13018 GPRESSURE: 2723500 772.497 -74.0793 252.342 9.09893 500.16 -38.6022 174.212 -93.1562 -1158.61 PRESSAVG: 2723500 740.162 -44.9207 20.5678 -44.9207 475.666 161.184 27.0485 168.397 -1270.54 GPRESSAVG: 2723500 740.836 -44.0964 18.9394 -44.4135 473.212 166.551 28.9863 168.767 -1271.85 ENERGY: 2723500 6294.5799 12186.5835 5061.7917 258.4061 -113475.8986 1364.5113 0.8316 0.0000 35186.7426 -53122.4519 308.2844 -88309.1946 -52936.6981 308.0419 -12033.6120 38.0155 456459.8292 -18.2374 -19.2672 SMD 2723600 -23.0284 -3.0344 -22.3133 0 -0 31.6303 PRESSURE: 2723600 -11300 208.38 -147.984 208.38 -11913.2 -266.608 -160.614 -256.659 -13153.6 GPRESSURE: 2723600 806.558 132.141 -36.237 39.2572 209.975 -177.567 -106.749 -110.737 -1195.71 PRESSAVG: 2723600 759.402 -81.2505 -1.54003 -81.2505 456.027 -16.4542 -9.52144 -9.1866 -1214.98 GPRESSAVG: 2723600 757.597 -81.7344 0.827875 -84.0114 455.496 -17.7767 -2.52897 -14.3768 -1216.09 ENERGY: 2723600 6491.5013 12294.2306 5011.3175 242.0965 -113418.0159 1251.6903 1.4984 0.0000 35076.5690 -53049.1121 307.3191 -88125.6812 -52857.4712 308.2944 -12122.2382 -59.7268 456258.6389 0.1495 -0.9973 SMD 2723700 -23.3168 -2.98648 -22.5818 0 -0 50.2193 PRESSURE: 2723700 -11639.1 106.407 -257.562 106.407 -11670.9 -213.476 -257.693 -204.516 -13599.2 GPRESSURE: 2723700 655.114 -11.5374 -14.7744 20.3104 248.141 -161.411 -174.202 36.75 -1311.5 PRESSAVG: 2723700 709.426 -3.1382 114.613 -3.1382 558.259 65.9481 110.784 73.1036 -1224.89 GPRESSAVG: 2723700 708.649 -9.95079 120.89 -1.73661 554.033 60.1887 107.261 79.9939 -1224.36 ENERGY: 2723700 6380.9443 12150.1474 5000.1999 260.3351 -113316.3318 1181.3814 1.8489 0.0000 35382.1083 -52959.3665 309.9960 -88341.4748 -52765.6893 308.8934 -12303.0657 -136.0814 456427.0098 14.2657 12.7743 SMD 2723800 -23.2714 -3.21719 -22.8605 0 -0 69.514 PRESSURE: 2723800 -10657.1 -87.4164 118.754 -87.4164 -10892.4 -82.4977 130.972 -87.0299 -13479.2 GPRESSURE: 2723800 1059.49 49.8135 105.437 89.0658 796.843 26.0398 119.447 -124.059 -1147.08 PRESSAVG: 2723800 700.314 -36.0408 54.3405 -36.0408 552.446 107.476 60.6987 109.617 -1251.17 GPRESSAVG: 2723800 696.505 -29.082 47.9383 -42.5094 557.146 121.027 57.7198 96.7551 -1250.31 ENERGY: 2723800 6364.2291 12342.7520 4996.4581 259.2767 -113457.7702 1293.2160 3.9546 0.0000 35270.5756 -52927.3081 309.0188 -88197.8837 -52740.4792 309.5741 -11676.2364 236.4172 455642.9551 0.5314 1.1152 SMD 2723900 -22.7851 -3.87272 -22.7825 0 -0 64.0252 PRESSURE: 2723900 -10686.4 -374.602 22.2589 -374.602 -10999 -40.9059 35.0882 -45.7103 -12809.7 GPRESSURE: 2723900 1281.17 -298.95 116.977 -233.521 758.223 1.91669 111.362 21.4516 -615.847 PRESSAVG: 2723900 744.44 -62.3735 82.2033 -62.3735 494.174 67.0458 94.8518 62.7658 -1228.85 GPRESSAVG: 2723900 759.259 -53.076 84.5456 -54.6112 493.307 47.4828 98.2618 78.3575 -1231.25 ENERGY: 2723900 6285.8404 12261.7242 4979.1814 243.1908 -113384.7674 1247.0992 3.7305 0.0000 35353.3825 -53010.6184 309.7444 -88364.0009 -52816.3744 309.5673 -11498.3746 474.5157 455172.5868 3.2536 7.1066 SMD 2724000 -22.339 -4.23184 -22.6673 0 -0 55.9541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2724000 -11338.9 -157.708 -27.2554 -157.708 -12065.9 382.661 -29.898 369.741 -13748.8 GPRESSURE: 2724000 800.426 -143.131 191.445 4.9187 286.253 274.629 -68.8361 180.187 -1580.62 PRESSAVG: 2724000 781.607 -122.829 -20.1135 -122.829 524.545 25.5798 -13.6815 14.4765 -1360.14 GPRESSAVG: 2724000 777.472 -132.513 -22.6251 -127.106 530.642 39.2126 -20.3977 0.508939 -1351.39 TIMING: 2724000 CPU: 63370.4, 0.0232329/step Wall: 63370.4, 0.0232329/step, 21.1419 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2724000 6463.3755 12259.7713 4989.3397 262.2517 -113569.6303 1281.8887 3.3933 0.0000 35284.6684 -53024.9417 309.1423 -88309.6101 -52838.3830 309.9802 -12384.5770 -164.6454 454672.2895 -17.9964 -14.4248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2724000 WRITING COORDINATES TO DCD FILE AT STEP 2724000 WRITING COORDINATES TO RESTART FILE AT STEP 2724000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2724000 FINISHED WRITING RESTART VELOCITIES SMD 2724100 -22.1362 -3.97607 -22.2156 0 -0 24.4994 PRESSURE: 2724100 -11354.4 -188.846 -325.986 -188.846 -11141.5 148.392 -330.922 127.867 -13414.8 GPRESSURE: 2724100 905.356 -16.5307 -103.447 -70.0741 1307.6 186.059 -65.0929 129.315 -1118.7 PRESSAVG: 2724100 810.131 -95.0178 -31.9018 -95.0178 572.05 54.0817 -36.2716 36.9883 -1329.16 GPRESSAVG: 2724100 806.494 -94.2102 -38.4487 -96.997 575.931 53.2447 -23.6166 42.0515 -1328.63 ENERGY: 2724100 6357.7357 12252.6893 5028.1937 243.1085 -113542.4119 1433.9010 3.5976 0.0000 35190.8844 -53032.3017 308.3206 -88223.1861 -52850.5281 309.1427 -11970.2382 364.7523 453823.3659 17.6747 17.9316 SMD 2724200 -22.6855 -3.91597 -22.69 0 -0 57.3874 PRESSURE: 2724200 -11855.4 -220.094 -210.959 -220.094 -12184.2 -86.4662 -221.526 -90.4824 -13206.3 GPRESSURE: 2724200 705.453 -27.0277 -163.141 -36.543 227.105 173.629 -322.403 -155.103 -1110.49 PRESSAVG: 2724200 703.261 -64.6677 -55.2043 -64.6677 534.608 56.9206 -59.0187 43.7031 -1282.1 GPRESSAVG: 2724200 706.351 -63.5254 -53.7318 -56.9769 530.129 53.7747 -63.2083 41.9 -1283.02 ENERGY: 2724200 6467.8682 12183.3966 5068.2709 257.7084 -113458.6134 1222.2663 0.8008 0.0000 35203.5743 -53054.7280 308.4318 -88258.3023 -52865.9275 308.5132 -12415.2989 -59.3092 454306.4918 -14.7432 -15.5141 LDB: ============= START OF LOAD BALANCING ============== 63419.4 LDB: ============== END OF LOAD BALANCING =============== 63419.4 SMD 2724300 -23.4945 -4.09786 -23.1017 0 -0 85.9257 PRESSURE: 2724300 -11367.6 -117.211 192.483 -117.211 -11857.3 288.452 182.763 286.827 -13586.9 GPRESSURE: 2724300 1055.44 -86.69 103.206 -63.069 623.139 283.845 127.715 181.489 -1363.49 PRESSAVG: 2724300 820.365 -63.4101 5.1885 -63.4101 585.579 58.8077 -5.72004 59.1446 -1280.56 GPRESSAVG: 2724300 822.822 -57.9131 4.4422 -63.9695 588.062 54.6144 -5.79114 59.6207 -1291.41 ENERGY: 2724300 6437.8951 12214.9196 4957.7139 239.4838 -113455.2141 1298.6875 0.6777 0.0000 35206.2325 -53099.6039 308.4551 -88305.8363 -52915.2510 309.4882 -12270.5940 105.0308 455305.3933 41.7954 39.8237 LDB: ============= START OF LOAD BALANCING ============== 63421.7 LDB: TIME 63421.7 LOAD: AVG 1.54948 MAX 1.60303 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26431 LDB: TIME 63421.7 LOAD: AVG 1.54948 MAX 1.60303 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26431 LDB: ============== END OF LOAD BALANCING =============== 63421.7 SMD 2724400 -23.4731 -4.27677 -23.3191 0 -0 100.958 PRESSURE: 2724400 -11647.9 39.5761 145.828 39.5761 -11488.6 408.658 137.721 400.595 -13023.6 GPRESSURE: 2724400 588.019 83.4605 120.152 3.59978 507.63 276.964 78.3445 356.578 -1079.66 PRESSAVG: 2724400 725.673 -58.0647 42.1648 -58.0647 422.63 121.279 32.7879 117.938 -1221.2 GPRESSAVG: 2724400 716.438 -65.6392 44.522 -70.4401 407.13 135.497 29.8627 115.497 -1216.38 ENERGY: 2724400 6295.0600 12412.5939 4978.6277 237.9390 -113107.8308 973.3845 1.8670 0.0000 35142.1453 -53066.2133 307.8936 -88208.3586 -52878.5989 309.1628 -12053.3637 5.3298 457274.2429 -24.2993 -30.9375 SMD 2724500 -23.0986 -4.38161 -23.2413 0 -0 95.4873 PRESSURE: 2724500 -11963.9 -353.246 270.36 -353.246 -11921.2 -212.579 269.442 -227.764 -13605.7 GPRESSURE: 2724500 309.523 -239.686 -16.7324 -147.05 106.242 -242.835 329.188 -176.345 -1518.9 PRESSAVG: 2724500 630.587 -45.533 -13.1528 -45.533 398.215 77.0278 -16.9774 65.2641 -1103.51 GPRESSAVG: 2724500 627.811 -41.0068 -10.5056 -37.7756 408.301 68.2361 -27.1854 73.8522 -1108.89 ENERGY: 2724500 6484.3117 12201.2511 4993.2129 259.5593 -113205.6792 1093.8186 1.5619 0.0000 35083.7537 -53088.2100 307.3820 -88171.9637 -52899.1941 308.6049 -12496.9386 -367.7129 455844.3745 -24.9017 -24.2602 SMD 2724600 -22.8975 -4.02005 -23.0833 0 -0 84.4357 PRESSURE: 2724600 -11124 -125.51 -325.453 -125.51 -11275.4 484.612 -321.719 464.785 -13192.6 GPRESSURE: 2724600 1234.74 -215.568 -287.797 -169.013 809.535 467.411 -292.487 268.157 -975.925 PRESSAVG: 2724600 733.048 -135.761 -68.9442 -135.761 437.913 26.9536 -62.4131 6.80551 -1148.65 GPRESSAVG: 2724600 742.217 -134.342 -72.6823 -129.805 436.649 15.857 -56.5962 9.01433 -1144.63 ENERGY: 2724600 6392.1917 12138.7614 4982.8994 239.2633 -113470.0460 1335.2972 2.1325 0.0000 35367.5620 -53011.9385 309.8686 -88379.5006 -52827.1059 309.5479 -11864.0060 356.1151 455212.4990 7.4375 11.4105 SMD 2724700 -23.1313 -3.95572 -22.4937 0 -0 43.4027 PRESSURE: 2724700 -12027.7 -374.355 -301.133 -374.355 -11659.8 328.421 -301.152 308.798 -13215.7 GPRESSURE: 2724700 490.691 -179.584 -11.83 -169.145 718.867 418.913 -117.957 342.284 -1076.8 PRESSAVG: 2724700 666.962 -76.817 -73.0659 -76.817 475.944 159.643 -71.9575 142.072 -1155.5 GPRESSAVG: 2724700 669.915 -77.7814 -70.2028 -75.8865 474.153 172.362 -68.4639 133.172 -1156.19 ENERGY: 2724700 6440.3504 12158.8994 5036.8609 244.8272 -113414.9936 1196.7397 2.9701 0.0000 35264.0817 -53070.2644 308.9620 -88334.3461 -52886.5483 309.3943 -12301.0980 44.2533 454986.8340 -4.1976 -4.0418 SMD 2724800 -23.5419 -4.25834 -22.2744 0 -0 28.0939 PRESSURE: 2724800 -11774.6 -145.25 -61.2642 -145.25 -11558.5 -40.8513 -44.9171 -53.3186 -13151.4 GPRESSURE: 2724800 439.247 100.817 136.156 128.859 741.556 -18.9408 -24.6631 -59.2636 -1113.07 PRESSAVG: 2724800 611.194 -83.8242 -12.8134 -83.8242 561.575 6.05559 0.311676 -9.04964 -1154.67 GPRESSAVG: 2724800 604.799 -88.6648 -11.6851 -89.5019 556.78 -3.23204 -7.75806 -0.848327 -1153.99 ENERGY: 2724800 6421.5943 12239.8919 5033.1024 251.1684 -113608.3837 1350.7279 3.1268 0.0000 35298.6763 -53010.0956 309.2650 -88308.7719 -52823.0231 309.5919 -12161.4745 22.5769 454885.4733 6.0317 2.5288 SMD 2724900 -23.9672 -4.15422 -22.18 0 -0 21.4669 PRESSURE: 2724900 -11384.3 -477.157 125.775 -477.157 -11358.1 140.726 134.049 138.585 -12740.5 GPRESSURE: 2724900 604.112 -89.7702 278.21 -171.269 783.48 -74.7154 342.135 2.41347 -748.08 PRESSAVG: 2724900 657.788 -114.984 100.921 -114.984 474.019 99.4995 112.931 91.3587 -1169.21 GPRESSAVG: 2724900 661.632 -117.272 100.793 -111.074 477.336 101.146 134.051 87.2226 -1167.27 ENERGY: 2724900 6394.4622 12277.0221 4938.5395 250.8777 -113612.1359 1462.0382 3.0321 0.0000 35239.2003 -53046.9638 308.7440 -88286.1641 -52858.6980 309.1855 -11827.6374 213.1706 454536.3461 -12.4690 -9.4340 SMD 2725000 -23.6908 -3.94567 -22.3507 0 -0 33.2613 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2725000 -11174.5 -238.059 21.7737 -238.059 -11380.2 0.738769 24.296 0.56286 -12971.5 GPRESSURE: 2725000 1021.92 -191.118 65.3266 -108.637 825.377 -83.5455 70.756 -83.426 -978.137 PRESSAVG: 2725000 702.131 -65.9826 17.4874 -65.9826 437.003 -20.6658 23.4616 -22.1405 -1193.38 GPRESSAVG: 2725000 699.375 -60.8897 12.4061 -66.7542 438.834 -20.7573 0.997539 -19.5066 -1188.99 TIMING: 2725000 CPU: 63393.5, 0.0231358/step Wall: 63393.5, 0.0231358/step, 21.0472 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2725000 6273.1160 12266.6821 5045.2704 241.9958 -113385.6316 1321.1578 2.1628 0.0000 35148.9715 -53086.2752 307.9534 -88235.2467 -52899.7944 309.4477 -11842.0685 289.7197 454396.9566 -18.0807 -16.9259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2725000 WRITING COORDINATES TO DCD FILE AT STEP 2725000 WRITING COORDINATES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART VELOCITIES SMD 2725100 -23.5778 -3.92807 -22.6512 0 -0 54.0713 PRESSURE: 2725100 -11174.3 114.523 157.382 114.523 -11870.3 -256.283 167.176 -260.944 -13332.7 GPRESSURE: 2725100 1174.21 85.3724 157.284 98.7497 496.539 -262.848 263.491 -0.386101 -1193.4 PRESSAVG: 2725100 693.011 12.5742 85.5651 12.5742 580.262 -25.8237 92.5427 -28.1263 -1202.22 GPRESSAVG: 2725100 691.275 18.2578 88.0023 -0.733641 579.631 -21.9294 98.4895 -32.0038 -1206.52 ENERGY: 2725100 6308.7994 12219.8555 4996.0358 260.3876 -113489.7014 1413.3751 2.3709 0.0000 35208.6659 -53080.2112 308.4764 -88288.8770 -52889.1550 308.5390 -12125.7668 159.1143 454437.4368 23.6833 21.4625 SMD 2725200 -23.6182 -4.30656 -22.3973 0 -0 36.3578 PRESSURE: 2725200 -11543.5 -73.0899 208.781 -73.0899 -11616.6 -58.9275 215.504 -70.7615 -13280.1 GPRESSURE: 2725200 609.688 55.8166 207.362 42.4629 415.103 -94.3834 176.188 -121.914 -1149.07 PRESSAVG: 2725200 654.875 -72.2858 35.5182 -72.2858 562.717 -77.9172 45.873 -83.7669 -1216.72 GPRESSAVG: 2725200 665.139 -74.0923 34.3328 -54.7973 562.051 -76.3524 58.2051 -78.1325 -1226.64 ENERGY: 2725200 6382.1745 12185.4889 5054.0750 246.4579 -113312.3008 1280.0602 2.9810 0.0000 35128.1055 -53032.9578 307.7706 -88161.0633 -52855.4368 309.0155 -12146.7431 -41.4249 455709.3035 0.2914 0.1847 SMD 2725300 -23.3652 -3.99063 -22.3848 0 -0 35.4215 PRESSURE: 2725300 -11035.2 -34.0261 63.3076 -34.0261 -12056.5 20.2751 73.9196 8.49751 -13601.7 GPRESSURE: 2725300 1015.46 50.1223 173.772 57.3463 264.693 194.31 36.6906 -27.7092 -1392.18 PRESSAVG: 2725300 686.981 -21.5717 -23.2543 -21.5717 530.769 4.5068 -14.8281 -10.6063 -1215.71 GPRESSAVG: 2725300 679.779 -16.3959 -3.18986 -32.4961 541.408 5.77288 -29.1048 -13.8211 -1207.07 ENERGY: 2725300 6401.5565 12141.8472 5077.5755 251.4253 -113297.7782 1168.1483 2.7252 0.0000 35347.2695 -52907.2308 309.6908 -88254.5003 -52727.2790 308.8353 -12231.1443 -37.3424 455399.5503 0.6816 4.7064 SMD 2725400 -23.2875 -3.8367 -22.284 0 -0 28.3486 PRESSURE: 2725400 -11103.1 32.5231 -74.39 32.5231 -11859.6 -281.606 -65.1653 -281.44 -12998.8 GPRESSURE: 2725400 1169.52 21.1576 32.5218 -144.496 519.255 -146.103 155.395 7.34639 -984.269 PRESSAVG: 2725400 631.949 91.0987 22.9182 91.0987 506.704 27.8662 32.877 22.724 -1182.71 GPRESSAVG: 2725400 628.105 72.5013 1.85382 94.7232 509.574 28.2651 45.4666 27.6453 -1180.31 ENERGY: 2725400 6364.5068 12214.2801 5070.3597 252.9980 -113319.7811 1222.0106 1.8447 0.0000 35280.1272 -52913.6540 309.1025 -88193.7812 -52721.8568 310.2058 -11987.1661 234.8359 455606.4082 -14.6868 -14.2115 SMD 2725500 -23.2906 -4.12988 -22.348 0 -0 32.7231 PRESSURE: 2725500 -11636.9 159.475 -215.694 159.475 -12221.2 -347.425 -214.477 -344.121 -13648.2 GPRESSURE: 2725500 712.271 44.9909 -129.784 92.6457 256.282 -223.391 -139.951 -135.453 -1583.57 PRESSAVG: 2725500 872.219 95.5736 63.9719 95.5736 381.424 -12.4815 71.2563 -11.1671 -1308.26 GPRESSAVG: 2725500 879.565 99.0221 67.9439 97.3097 366.291 -17.5016 67.0712 -14.5115 -1311.68 ENERGY: 2725500 6380.1040 12333.8467 5035.6691 244.2427 -113299.9242 1060.6102 1.7207 0.0000 35272.4971 -52971.2336 309.0357 -88243.7308 -52788.5573 309.3356 -12502.0922 -205.0071 455606.6705 -18.2051 -21.9414 SMD 2725600 -23.4467 -4.40942 -23.0195 0 -0 79.3136 PRESSURE: 2725600 -11503.8 70.789 -332.757 70.789 -11646.3 -177.083 -341.199 -184.408 -13348.6 GPRESSURE: 2725600 895.529 -260.283 -242.473 -91.2814 695.286 -73.6567 -211.592 -119.515 -1110.4 PRESSAVG: 2725600 743.472 -31.2711 11.8483 -31.2711 431.848 -18.9692 8.18008 -20.452 -1139.37 GPRESSAVG: 2725600 737.356 -27.1851 17.8271 -32.2917 435.489 -15.9212 0.86255 -16.8858 -1135.72 ENERGY: 2725600 6426.0794 12284.4197 5053.1923 241.3867 -113365.9125 1322.6346 2.2602 0.0000 35095.4118 -52940.5278 307.4842 -88035.9396 -52757.7460 309.3536 -12166.2511 160.1381 454475.5679 11.9841 12.3742 SMD 2725700 -23.7965 -4.4365 -22.9112 0 -0 71.7176 PRESSURE: 2725700 -11626.9 350.117 -145.262 350.117 -11684.4 33.5042 -153.257 27.5281 -13255 GPRESSURE: 2725700 613.678 16.8692 1.05304 137.211 657.734 -36.043 63.9602 40.7691 -1141.45 PRESSAVG: 2725700 789.52 43.5392 99.9624 43.5392 456.23 -21.2391 90.7307 -28.5193 -1254.93 GPRESSAVG: 2725700 797.08 39.331 94.0573 35.7369 448.638 -24.9522 95.5373 -29.253 -1259.02 ENERGY: 2725700 6380.6138 12262.4916 5066.8773 271.4785 -113732.7685 1399.7949 1.6832 0.0000 35409.1828 -52940.6466 310.2332 -88349.8293 -52752.6056 309.7832 -12188.7522 43.3193 454319.3062 -3.0584 -4.4345 SMD 2725800 -23.8585 -3.97883 -22.4603 0 -0 40.3174 PRESSURE: 2725800 -11831.5 -53.1933 -199.768 -53.1933 -11529.4 -0.587576 -193.759 -10.3847 -13060.2 GPRESSURE: 2725800 381.33 -344.707 -212.539 95.0233 547.938 148.804 19.6898 166.536 -1095.52 PRESSAVG: 2725800 750.816 -14.8757 117.251 -14.8757 545.431 14.2821 117.502 5.98034 -1266.16 GPRESSAVG: 2725800 740.926 -12.8457 113.315 -13.3366 555.121 21.282 117.51 7.39343 -1263.96 ENERGY: 2725800 6470.3405 12299.9819 5046.4091 234.8044 -113641.1025 1587.1472 1.8237 0.0000 35074.0651 -52926.5307 307.2971 -88000.5958 -52749.8989 309.4229 -12140.3580 -55.4159 455531.9816 10.0285 10.6954 SMD 2725900 -23.3728 -4.12124 -22.5601 0 -0 47.1845 PRESSURE: 2725900 -10726.1 106.725 110.445 106.725 -11466.8 95.0846 106.285 83.0252 -13164.4 GPRESSURE: 2725900 1066.19 1.33849 71.3889 -107.966 505.872 94.2469 6.37463 115.84 -1115.89 PRESSAVG: 2725900 715.593 -24.1917 -45.7985 -24.1917 526.757 114.3 -47.1381 103.615 -1301.47 GPRESSAVG: 2725900 713.901 -19.7146 -41.2547 -25.3981 520.493 112.459 -51.8045 101.566 -1304.32 ENERGY: 2725900 6394.0551 12244.0287 5028.8304 245.6113 -113603.1644 1417.2393 2.2247 0.0000 35287.5228 -52983.6519 309.1673 -88271.1747 -52797.3415 310.3294 -11785.7541 152.0557 455394.6725 -19.7078 -23.3096 SMD 2726000 -23.0279 -4.20131 -22.2519 0 -0 25.7009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2726000 -11199.7 445.225 -158.505 445.225 -11910.3 -258.797 -169.145 -271.926 -13115.2 GPRESSURE: 2726000 782.831 471.282 2.98356 191.256 172.007 -74.3685 114.546 -155.275 -1252.97 PRESSAVG: 2726000 707.509 23.9534 91.1415 23.9534 473.825 -24.9581 83.4818 -36.3275 -1205.84 GPRESSAVG: 2726000 713.584 31.2415 103.391 31.173 479.364 -20.4649 82.6145 -47.801 -1206.23 TIMING: 2726000 CPU: 63416.7, 0.0232409/step Wall: 63416.7, 0.0232409/step, 21.1363 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2726000 6394.3415 12379.8374 5016.0618 251.3987 -113588.7580 1318.4968 1.7864 0.0000 35265.8986 -52960.9368 308.9779 -88226.8355 -52768.0730 309.9111 -12075.0343 -99.3786 456195.7681 -8.1673 -4.4287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2726000 WRITING COORDINATES TO DCD FILE AT STEP 2726000 WRITING COORDINATES TO RESTART FILE AT STEP 2726000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2726000 FINISHED WRITING RESTART VELOCITIES SMD 2726100 -22.9846 -3.96378 -22.1105 0 -0 15.8071 PRESSURE: 2726100 -12141 -9.2687 -164.591 -9.2687 -12338.5 -426.522 -179.719 -439.645 -13222.3 GPRESSURE: 2726100 115.171 -37.1019 -155.22 -120.18 -201.535 -179.675 -82.0343 -249.776 -1524.12 PRESSAVG: 2726100 608.097 55.7122 -50.0146 55.7122 447.631 -28.8182 -67.9996 -41.4192 -1086.2 GPRESSAVG: 2726100 619.139 43.5708 -52.5665 58.893 444.423 -37.1635 -67.1344 -28.4927 -1083.96 ENERGY: 2726100 6497.6761 12287.0141 4985.4456 253.4061 -113088.6018 890.4320 2.0021 0.0000 35284.8960 -52887.7298 309.1443 -88172.6258 -52700.9228 309.8427 -12567.2688 -536.8271 456881.6083 -10.1584 -6.8006 SMD 2726200 -22.6503 -3.69027 -22.3742 0 -0 34.0563 PRESSURE: 2726200 -11440.2 -263.958 -108.205 -263.958 -12216.3 -122.303 -127.596 -128.36 -12663.5 GPRESSURE: 2726200 775.259 -197.286 -141.92 -225.955 240.834 26.7753 -142.082 -210.08 -964.675 PRESSAVG: 2726200 679.924 -2.10261 51.2984 -2.10261 393.425 20.5347 33.7055 10.3236 -1086.68 GPRESSAVG: 2726200 673.606 2.71712 47.2505 -7.15916 400.376 24.2039 36.4093 5.87668 -1088.27 ENERGY: 2726200 6413.4405 12270.2185 5017.9364 238.6446 -113137.2786 1058.1523 1.8739 0.0000 35297.0286 -52839.9838 309.2506 -88137.0124 -52656.9940 310.6099 -12106.6571 17.1393 456057.4290 -4.4432 -4.7638 SMD 2726300 -23.0879 -3.94562 -21.9693 0 -0 5.85851 PRESSURE: 2726300 -12053.7 232.936 -153.031 232.936 -12269.7 -280.751 -157.395 -287.579 -12877.6 GPRESSURE: 2726300 639.703 14.8018 76.6246 43.6605 318.229 -420.511 144.516 -303.717 -1108.2 PRESSAVG: 2726300 849.858 -23.887 65.221 -23.887 388.574 -1.8701 48.7659 -6.98699 -1277.1 GPRESSAVG: 2726300 842.844 -19.0333 64.7843 -21.128 390.297 -5.86427 48.5869 -7.58246 -1274.32 ENERGY: 2726300 6454.1000 12262.1364 4962.7657 246.6436 -113656.2465 1364.2016 2.6558 0.0000 35511.8529 -52851.8907 311.1328 -88363.7436 -52661.3303 310.7411 -12400.3218 -50.0884 456390.9077 -12.8906 -13.7257 SMD 2726400 -23.1365 -3.90715 -21.9625 0 -0 5.31337 PRESSURE: 2726400 -11493.3 -230.654 -61.524 -230.654 -12059.1 -123.965 -65.3699 -141.92 -13256.8 GPRESSURE: 2726400 850.035 -3.74555 48.3716 59.9534 104.068 -135.275 64.4496 -349.31 -1355.17 PRESSAVG: 2726400 822.874 1.1572 92.2712 1.1572 381.012 -74.5984 95.5472 -88.3075 -1188.22 GPRESSAVG: 2726400 819.706 3.5986 87.53 -8.59748 377.525 -76.1633 101.163 -84.094 -1195.59 ENERGY: 2726400 6379.5442 12225.5194 5043.1994 265.0625 -113153.9264 919.7302 3.1729 0.0000 35362.0771 -52955.6206 309.8205 -88317.6977 -52760.8190 309.6433 -12269.7189 -133.6906 456708.8054 5.2212 0.5474 SMD 2726500 -23.0246 -4.16595 -22.66 0 -0 53.7082 PRESSURE: 2726500 -11329.8 -146.584 120.694 -146.584 -11720.9 31.9098 120.934 18.0999 -13455.9 GPRESSURE: 2726500 630.966 -52.0798 108.661 7.83086 308.159 153.475 183.268 235.152 -1410.49 PRESSAVG: 2726500 790.67 -32.7721 27.6803 -32.7721 537.512 -0.299968 21.6107 -18.9249 -1271.68 GPRESSAVG: 2726500 798.081 -33.9321 26.3456 -40.2815 530.184 3.05884 19.2854 -18.5073 -1266.94 ENERGY: 2726500 6405.8141 12162.1526 5005.2967 255.6659 -113171.2621 1052.6360 2.2770 0.0000 35369.8586 -52917.5614 309.8887 -88287.4200 -52725.8151 309.5629 -12168.8946 -157.1201 455749.3495 18.8331 20.4427 SMD 2726600 -22.9189 -4.25046 -22.907 0 -0 70.7964 PRESSURE: 2726600 -10988 204.157 -65.9041 204.157 -11673.2 -214.049 -63.5264 -218.493 -13707.6 GPRESSURE: 2726600 1091.79 143.707 64.3078 50.8598 419.741 -167.175 50.9749 -168.84 -1456.83 PRESSAVG: 2726600 776.53 -23.5564 132.821 -23.5564 571.941 119.272 131.971 110.807 -1321.5 GPRESSAVG: 2726600 777.372 -31.5056 134.113 -16.2632 582.997 118.855 127.039 105.897 -1320.95 ENERGY: 2726600 6364.2373 12450.3752 5008.2341 256.1626 -113674.7381 1461.3679 0.6791 0.0000 35258.8434 -52874.8386 308.9161 -88133.6819 -52685.1170 310.0080 -12122.9227 18.2339 456058.9407 8.9907 13.1407 SMD 2726700 -22.6321 -4.03007 -22.5021 0 -0 42.5979 PRESSURE: 2726700 -11477.7 -66.2847 -83.1132 -66.2847 -11568.7 -212.482 -86.593 -212.321 -13545.2 GPRESSURE: 2726700 709.423 -151.235 78.1939 -211.899 652.086 -97.0618 -45.8478 -217.94 -1082.32 PRESSAVG: 2726700 778.037 20.7203 49.4704 20.7203 585.122 -77.4532 54.2836 -79.9508 -1287.03 GPRESSAVG: 2726700 782.451 21.6505 44.6252 24.6249 582.722 -73.46 58.5746 -89.1753 -1288.57 ENERGY: 2726700 6477.1258 12299.4261 5002.7626 238.8790 -113369.0869 1193.5583 1.1159 0.0000 35326.2498 -52829.9693 309.5066 -88156.2192 -52648.7820 310.5484 -12197.1596 93.0644 455974.3061 25.3749 25.5354 SMD 2726800 -22.5357 -4.25101 -22.2989 0 -0 28.4065 PRESSURE: 2726800 -11473 368.587 176.038 368.587 -11598.4 57.2306 172.825 47.8132 -13308.7 GPRESSURE: 2726800 709.76 420.875 263.05 320.75 828.262 -13.7284 177.533 -28.9962 -991.013 PRESSAVG: 2726800 691.429 34.9127 24.4441 34.9127 584.361 -2.23795 21.0717 -4.5274 -1228.66 GPRESSAVG: 2726800 688.862 40.8837 27.4576 36.4278 585.946 -10.3353 13.2534 3.24446 -1222.96 ENERGY: 2726800 6500.7065 12314.0102 5029.3428 251.9724 -113512.1086 1226.2721 1.3791 0.0000 35406.0864 -52782.3391 310.2061 -88188.4255 -52595.3851 310.3379 -12126.7038 182.3363 455376.3317 15.7104 17.2828 SMD 2726900 -22.3852 -4.66387 -22.6069 0 -0 49.7431 PRESSURE: 2726900 -11546.6 154.648 258.321 154.648 -11812 127.379 263.901 114.565 -13305.8 GPRESSURE: 2726900 646.799 29.1833 291.263 87.6383 215.034 204.648 268.324 124.782 -1210.24 PRESSAVG: 2726900 718.449 23.1434 123.75 23.1434 524.626 -35.655 128.187 -46.7436 -1274.79 GPRESSAVG: 2726900 718.277 15.609 120.795 19.0934 518.251 -23.7513 137.679 -51.107 -1281.92 ENERGY: 2726900 6358.1849 12243.2836 5008.7957 249.9881 -113359.4317 1072.4564 2.4138 0.0000 35690.5797 -52733.7295 312.6987 -88424.3093 -52536.8422 311.2509 -12221.4696 -116.1360 456014.6146 -10.5728 -15.1303 SMD 2727000 -22.3666 -4.38308 -22.3892 0 -0 34.5465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2727000 -11482.7 393.718 6.33646 393.718 -11385.1 -88.7603 21.0616 -106.475 -13183.6 GPRESSURE: 2727000 770.249 180.963 -71.0311 146.276 781.945 -185.426 -50.7479 -121.47 -1174.44 PRESSAVG: 2727000 683.953 87.4241 120.275 87.4241 647.805 -43.8509 132.728 -57.7376 -1289.74 GPRESSAVG: 2727000 681.874 89.9641 125.253 91.1451 643.77 -49.1387 123.143 -59.4732 -1287.57 TIMING: 2727000 CPU: 63440, 0.0232481/step Wall: 63440, 0.0232481/step, 21.1364 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2727000 6504.6527 12308.5723 5013.8969 245.9585 -113431.0310 1068.8780 2.3061 0.0000 35426.0513 -52860.7152 310.3810 -88286.7665 -52675.4322 310.5163 -12017.1155 125.9194 456167.6314 14.0067 12.6923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2727000 WRITING COORDINATES TO DCD FILE AT STEP 2727000 WRITING COORDINATES TO RESTART FILE AT STEP 2727000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2727000 FINISHED WRITING RESTART VELOCITIES SMD 2727100 -22.2379 -4.08786 -22.025 0 -0 9.17409 PRESSURE: 2727100 -11865.4 384.463 125.006 384.463 -12159 -129.027 129.221 -139.893 -12989.1 GPRESSURE: 2727100 316.378 39.8799 -51.8645 22.9182 -18.0734 40.5778 132.223 -149.474 -1241.4 PRESSAVG: 2727100 717.711 111.001 148.982 111.001 463.212 -25.7189 158.738 -40.4004 -1150.65 GPRESSAVG: 2727100 716.185 107.118 139.107 109.844 466.258 -17.9816 172.429 -42.0916 -1156.18 ENERGY: 2727100 6342.9071 12332.0059 5075.8054 262.9072 -113169.1361 988.3645 1.8329 0.0000 35159.3759 -53005.9372 308.0446 -88165.3131 -52816.2357 309.8165 -12337.8195 -314.3656 455796.8483 10.0920 8.7546 SMD 2727200 -22.0986 -4.17337 -21.9982 0 -0 7.23893 PRESSURE: 2727200 -11091.9 104.957 218.193 104.957 -11588.8 -41.4498 204.375 -47.4624 -12601.1 GPRESSURE: 2727200 798.51 -45.0408 138.476 -44.8829 684.585 43.2709 207.996 129.279 -589.018 PRESSAVG: 2727200 719.374 64.4881 130.032 64.4881 493.503 -144.644 124.166 -154.51 -1225.61 GPRESSAVG: 2727200 719.831 69.5781 131.562 75.5319 503.012 -144.438 120.29 -151.316 -1222.75 ENERGY: 2727200 6363.6118 12243.3019 5052.1229 247.9378 -113437.6931 1188.4343 2.5407 0.0000 35307.7376 -53032.0060 309.3444 -88339.7436 -52842.3727 309.1521 -11760.5868 298.0259 454689.3292 -4.2449 0.0328 SMD 2727300 -21.9021 -4.21376 -22.0872 0 -0 13.3507 PRESSURE: 2727300 -11551.3 101.833 157.035 101.833 -12163.4 -93.3988 140.715 -105.899 -13027.1 GPRESSURE: 2727300 679.413 45.0423 134.258 -52.7861 289.934 -177.239 128.063 -157.695 -1290.33 PRESSAVG: 2727300 722.256 52.7653 105.319 52.7653 377.522 -49.2371 94.6018 -55.7601 -1196.31 GPRESSAVG: 2727300 721.147 56.1042 111.668 38.5338 380.393 -59.7462 89.7823 -55.047 -1189.27 ENERGY: 2727300 6447.6202 12236.7242 4977.4739 274.9977 -113552.2629 1192.6661 1.5986 0.0000 35299.3148 -53121.8673 309.2706 -88421.1822 -52935.4916 309.4848 -12247.2807 -106.9934 454508.0956 -32.1775 -29.2443 SMD 2727400 -21.7788 -3.83012 -22.2997 0 -0 28.0472 PRESSURE: 2727400 -11564.6 97.7888 136.929 97.7888 -11923.3 -265.939 118.656 -269.004 -13397.1 GPRESSURE: 2727400 812.664 85.963 58.0808 115.994 590.895 -229.466 41.9142 -201.526 -1105.51 PRESSAVG: 2727400 764.2 72.3206 146.508 72.3206 292.77 -98.6696 129.172 -107.183 -1112.66 GPRESSAVG: 2727400 770.067 67.7961 146.059 79.8632 293.513 -107.826 125.024 -103.191 -1114.14 ENERGY: 2727400 6361.1071 12297.3060 5027.9171 254.7841 -113341.6886 1089.7175 1.7277 0.0000 35184.4682 -53124.6609 308.2644 -88309.1291 -52940.0487 309.5003 -12295.0149 99.3484 454870.1705 -18.5620 -16.8521 SMD 2727500 -22.2041 -3.74866 -21.6397 0 0 -17.8778 PRESSURE: 2727500 -11636.2 211.375 120.246 211.375 -12376.7 -238.684 105.386 -249.493 -13551.2 GPRESSURE: 2727500 836.914 -2.8249 59.2851 115.739 435.639 -104.135 261.937 -132.368 -1055.02 PRESSAVG: 2727500 815.906 -124.167 54.3225 -124.167 438.226 -15.986 35.2538 -23.3511 -1217.71 GPRESSAVG: 2727500 809.878 -111.011 58.7889 -136.806 434.717 -2.68932 44.905 -29.9545 -1220.82 ENERGY: 2727500 6392.1871 12345.2493 4990.9750 239.3620 -113598.1740 1107.2997 1.4443 0.0000 35411.6363 -53110.0204 310.2547 -88521.6567 -52916.4895 310.3923 -12521.3667 72.5121 454557.3816 12.1418 7.9262 SMD 2727600 -22.1459 -3.92545 -21.4552 0 0 -30.765 PRESSURE: 2727600 -11378.6 48.3185 127.321 48.3185 -12404.8 -314.491 115.806 -335.166 -13257 GPRESSURE: 2727600 734.349 -10.2934 52.7388 246.794 216.72 -321.141 128.734 -39.9358 -1426.03 PRESSAVG: 2727600 816.308 -59.5635 5.90603 -59.5635 538.838 -32.0418 -7.8079 -48.7451 -1282.97 GPRESSAVG: 2727600 808.574 -69.9186 18.3517 -58.0659 536.53 -28.9298 -10.2544 -39.8758 -1286.79 ENERGY: 2727600 6411.7371 12319.5287 5006.6091 253.6584 -113203.7192 1029.4827 1.9240 0.0000 35182.0930 -52998.6862 308.2436 -88180.7792 -52810.5126 309.7631 -12346.8073 -158.3211 455322.0588 24.0591 19.4386 SMD 2727700 -21.7282 -4.20322 -22.1586 0 -0 18.0357 PRESSURE: 2727700 -11370.9 -47.9948 296.047 -47.9948 -11374.8 -149.717 288.536 -165.269 -13132.3 GPRESSURE: 2727700 758.071 -25.2238 263.695 14.5203 799.13 -297.418 182.968 -96.3779 -1148.66 PRESSAVG: 2727700 856.04 -30.7451 -53.9278 -30.7451 454.008 -106.308 -64.8978 -128.056 -1288.89 GPRESSAVG: 2727700 865.147 -31.5857 -60.2507 -25.5848 448.89 -105.866 -64.1641 -132.795 -1292.26 ENERGY: 2727700 6501.1040 12246.7494 4964.6008 241.7588 -113208.8594 1122.9213 1.9969 0.0000 35154.6663 -52975.0620 308.0033 -88129.7282 -52792.3673 309.1010 -11959.3435 136.1807 455543.5817 7.0520 7.2602 SMD 2727800 -21.9932 -4.3363 -22.3534 0 -0 31.5 PRESSURE: 2727800 -11308.1 -142.559 -501.849 -142.559 -11315.5 -215.718 -507.111 -229.974 -13507.7 GPRESSURE: 2727800 1014.27 -161.93 -306.542 -206.157 675.114 -64.3499 -171.561 -239.593 -1559.64 PRESSAVG: 2727800 775.632 -115.113 82.8245 -115.113 514.691 -60.2196 74.0682 -72.4335 -1247.27 GPRESSAVG: 2727800 777.806 -124.979 79.3419 -101.996 514.472 -65.2792 75.9278 -67.3833 -1242.58 ENERGY: 2727800 6530.0619 12218.5592 4997.7695 234.1594 -113424.3881 1276.1269 1.6591 0.0000 35296.6511 -52869.4010 309.2473 -88166.0521 -52678.0948 309.0960 -12043.7757 43.2487 456239.5429 14.3523 16.5646 SMD 2727900 -22.0513 -3.93226 -21.8814 0 0 -1.36348 PRESSURE: 2727900 -11467.8 191.53 -113.529 191.53 -11715.5 -338.665 -130.136 -349.03 -12808.5 GPRESSURE: 2727900 695.923 35.9401 -28.6974 13.4385 662.308 -184.125 -34.661 -344.339 -891.018 PRESSAVG: 2727900 612.469 -73.5172 -18.1564 -73.5172 481.024 -121.472 -30.0893 -135.986 -1191.43 GPRESSAVG: 2727900 603.653 -69.3655 -16.3905 -83.5773 488.527 -128.899 -23.4431 -143.373 -1180.42 ENERGY: 2727900 6440.9379 12265.9096 5039.1905 255.7846 -113493.8990 1359.7060 1.4727 0.0000 35275.6267 -52855.2711 309.0631 -88130.8978 -52667.8918 309.4074 -11997.2416 155.7375 456073.8083 -32.6439 -29.4147 SMD 2728000 -22.2785 -3.37215 -21.7827 0 0 -8.28832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2728000 -11761.2 158.059 -216.176 158.059 -12163.3 -278.274 -227.347 -291.564 -13411.9 GPRESSURE: 2728000 240.887 -68.5071 -91.5887 55.0373 100.762 -170.364 -45.3106 103.729 -1318.57 PRESSAVG: 2728000 702.608 -91.7194 -34.6563 -91.7194 369.52 -70.4704 -41.0364 -78.4747 -1078.63 GPRESSAVG: 2728000 705.394 -95.4144 -41.4792 -85.3115 373.856 -60.6267 -48.7501 -80.4562 -1082.89 TIMING: 2728000 CPU: 63463.1, 0.023163/step Wall: 63463.1, 0.023163/step, 21.0526 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2728000 6519.9175 12363.8839 4970.2912 241.9610 -113576.3923 1325.9002 1.1443 0.0000 35341.8752 -52811.4189 309.6435 -88153.2941 -52623.2440 310.1749 -12445.4625 -325.6410 457125.6175 -2.1685 -1.2141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2728000 WRITING COORDINATES TO DCD FILE AT STEP 2728000 WRITING COORDINATES TO RESTART FILE AT STEP 2728000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2728000 FINISHED WRITING RESTART VELOCITIES SMD 2728100 -22.8647 -3.41218 -22.5095 0 -0 42.1421 PRESSURE: 2728100 -11242.9 91.023 -23.0623 91.023 -11721.7 -207.732 -36.1681 -223.162 -13490.5 GPRESSURE: 2728100 972.332 -39.271 -25.4766 52.2358 649.393 -18.2772 -27.9068 -360.651 -1214.24 PRESSAVG: 2728100 739.173 -48.9038 86.4816 -48.9038 440.615 -117.976 75.1831 -133.098 -1132.88 GPRESSAVG: 2728100 743.623 -48.1775 74.7452 -38.1038 436.506 -117.927 74.7257 -136.666 -1136.09 ENERGY: 2728100 6510.4953 12296.3804 5027.0461 236.8669 -113357.6746 1301.7936 1.3031 0.0000 35115.2470 -52868.5422 307.6580 -87983.7892 -52685.8337 309.1859 -12151.7187 135.8292 457407.5013 15.6363 14.6802 SMD 2728200 -23.5224 -4.0216 -22.8063 0 -0 62.6918 PRESSURE: 2728200 -11142.9 320.662 182.405 320.662 -11857.5 -51.6759 177.738 -59.7243 -12603.7 GPRESSURE: 2728200 1060.14 283.733 286.709 198.811 744.86 -32.5412 393.021 -82.619 -437.158 PRESSAVG: 2728200 770.569 28.7159 -54.7528 28.7159 352.955 -15.3802 -66.4063 -24.2177 -1186.51 GPRESSAVG: 2728200 765.967 33.8322 -38.9839 11.8816 352.506 -13.9632 -70.2667 -30.1404 -1186.5 ENERGY: 2728200 6461.8432 12207.1441 4994.9159 248.7029 -114114.3430 1747.1006 1.2912 0.0000 35655.3432 -52798.0019 312.3899 -88453.3451 -52610.0239 310.4400 -11868.0278 455.9482 455226.1516 -20.9938 -22.6758 LDB: ============= START OF LOAD BALANCING ============== 63512.2 LDB: ============== END OF LOAD BALANCING =============== 63512.2 SMD 2728300 -23.4479 -4.26693 -22.7285 0 -0 57.2141 PRESSURE: 2728300 -10944.4 -247.43 125.499 -247.43 -11694.7 54.6483 122.55 46.2958 -12766.3 GPRESSURE: 2728300 1023.42 -7.52591 170.105 58.7362 651.985 40.5911 189.59 134.054 -829.729 PRESSAVG: 2728300 741.272 -7.37545 64.2991 -7.37545 461.285 9.83635 65.5409 4.22416 -1152.5 GPRESSAVG: 2728300 741.288 1.45081 55.6661 -8.30326 456.353 0.7171 69.4779 11.2738 -1160.82 ENERGY: 2728300 6442.2117 12340.2995 4991.4527 241.1930 -113553.9884 1420.3346 0.9959 0.0000 35351.3940 -52766.1070 309.7269 -88117.5010 -52570.1015 311.0207 -11801.8244 281.8917 456594.8289 16.6855 12.2721 LDB: ============= START OF LOAD BALANCING ============== 63514.5 LDB: TIME 63514.5 LOAD: AVG 1.53195 MAX 1.5787 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24877 LDB: TIME 63514.5 LOAD: AVG 1.53195 MAX 1.5787 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24877 LDB: ============== END OF LOAD BALANCING =============== 63514.5 SMD 2728400 -23.5078 -4.33596 -22.5524 0 -0 44.914 PRESSURE: 2728400 -12169.5 -161.335 261.5 -161.335 -12864.1 46.711 253.956 29.4689 -13940 GPRESSURE: 2728400 -42.4757 -232.528 17.842 -135.863 -574.249 -134.11 135.628 -24.7589 -1918.82 PRESSAVG: 2728400 739.29 21.2372 119.341 21.2372 423.931 -26.9503 113.523 -38.9721 -1143.05 GPRESSAVG: 2728400 738.067 19.533 119.928 26.0427 426.155 -30.4266 111.035 -38.1368 -1134.45 ENERGY: 2728400 6572.8087 12299.4553 5051.6933 257.1261 -113307.2973 1122.1336 1.9789 0.0000 35246.4019 -52755.6995 308.8071 -88002.1014 -52565.6485 310.2032 -12991.1794 -845.1806 457436.6905 6.7243 9.9246 SMD 2728500 -23.7402 -3.87195 -22.644 0 -0 51.2062 PRESSURE: 2728500 -11278.8 -87.8662 113.99 -87.8662 -11149.5 -295.138 108.548 -309.619 -13164 GPRESSURE: 2728500 1047.57 -58.1614 149.332 92.3152 885.519 -130.538 147.261 -375.202 -1117.96 PRESSAVG: 2728500 524.607 -32.7537 88.3411 -32.7537 537.016 -83.7465 80.7623 -100.987 -1097.41 GPRESSAVG: 2728500 535.159 -40.7287 93.2013 -44.7378 539.621 -72.963 72.3019 -105.68 -1104.69 ENERGY: 2728500 6471.3707 12252.0562 5088.4419 255.9485 -113757.4213 1468.3764 1.6502 0.0000 35408.3787 -52811.1988 310.2262 -88219.5774 -52624.3065 310.8535 -11864.0738 271.7108 455512.0646 -11.9294 -9.9686 SMD 2728600 -23.3479 -3.81745 -22.2517 0 -0 23.8829 PRESSURE: 2728600 -11760.8 -139.442 -100.851 -139.442 -11566.7 -16.9607 -102.995 -19.7623 -12846.5 GPRESSURE: 2728600 616.486 -64.6341 127.289 24.6438 483.366 30.301 48.6927 134.906 -958.533 PRESSAVG: 2728600 533.425 -6.79794 76.3779 -6.79794 446.358 -8.77916 72.8404 -15.9198 -1085.16 GPRESSAVG: 2728600 534.427 -11.069 67.9209 5.3144 437.939 -19.0363 86.0804 1.57446 -1085.14 ENERGY: 2728600 6431.6517 12301.3042 5007.5244 269.3155 -113429.2090 1214.3237 1.2890 0.0000 35433.0298 -52770.7706 310.4422 -88203.8005 -52578.2303 310.3899 -12058.0010 47.1061 457710.5557 -35.1253 -37.5919 SMD 2728700 -22.8709 -3.99005 -22.1064 0 -0 13.7156 PRESSURE: 2728700 -12236.9 -136.551 332.033 -136.551 -11935.2 130.715 334.619 134.659 -13313 GPRESSURE: 2728700 -5.63619 -186.306 280.531 -38.5031 98.679 260.36 238.995 416.886 -1410.45 PRESSAVG: 2728700 614.353 2.58981 145.016 2.58981 516.684 23.5491 146.013 21.692 -1137.9 GPRESSAVG: 2728700 605.131 9.25501 147.4 8.83964 529.363 24.0201 145.782 7.82222 -1125.72 ENERGY: 2728700 6350.7200 12354.4771 5047.8583 232.5504 -113434.7554 1253.2365 1.1058 0.0000 35402.9860 -52791.8213 310.1789 -88194.8073 -52601.7399 309.8841 -12495.0004 -439.1356 457014.1100 -2.2891 2.9252 SMD 2728800 -22.3809 -4.00641 -22.3822 0 -0 32.8106 PRESSURE: 2728800 -11389.5 -283.883 -171.637 -283.883 -11626.3 56.1316 -163.229 59.4126 -13087.5 GPRESSURE: 2728800 744.633 -255.247 -184.506 -110.044 540.147 123.537 -109.134 37.6705 -1024.82 PRESSAVG: 2728800 607.948 -32.2944 46.1496 -32.2944 507.903 -55.8395 50.8238 -50.5829 -1082.18 GPRESSAVG: 2728800 607.665 -40.1855 51.6703 -36.6019 501.807 -58.6891 37.0072 -45.7031 -1086.78 ENERGY: 2728800 6448.3358 12273.9778 5052.8733 228.8201 -113444.1418 1250.6084 0.8822 0.0000 35443.9367 -52744.7076 310.5377 -88188.6442 -52561.4767 309.8792 -12034.4229 86.6519 456421.6867 11.2241 7.5653 SMD 2728900 -21.9396 -4.2721 -22.4835 0 -0 39.7741 PRESSURE: 2728900 -11376.5 -165.15 -38.5033 -165.15 -11537.9 -7.42038 -41.22 -4.20895 -12961 GPRESSURE: 2728900 953.603 7.49825 -134.715 77.3787 915.859 207.927 -72.3991 -0.520225 -973.497 PRESSAVG: 2728900 767.684 -82.0312 -1.389 -82.0312 504.486 23.758 1.21531 25.1853 -1217.14 GPRESSAVG: 2728900 774.098 -77.9963 -7.08676 -87.0252 505.421 34.1286 17.5687 23.8469 -1221.27 ENERGY: 2728900 6453.8130 12416.7412 4985.0873 255.7081 -113381.7782 1284.5856 0.5877 0.0000 35256.9443 -52728.3110 308.8994 -87985.2553 -52545.4149 310.4516 -11958.4275 298.6552 456540.3537 18.3436 19.4154 SMD 2729000 -21.7059 -4.54775 -22.5266 0 -0 42.7051 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2729000 -11735.8 48.1591 223.08 48.1591 -10978 175.269 210.178 183.956 -12248.7 GPRESSURE: 2729000 883.149 54.1903 53.9482 -40.7268 1007.35 226.303 -43.9554 136.008 -397.284 PRESSAVG: 2729000 690.205 24.1463 56.3626 24.1463 499.099 -111.685 49.8065 -106.388 -1207.02 GPRESSAVG: 2729000 688.078 24.5318 59.8228 27.1675 501.968 -115.109 43.3474 -110.617 -1207.28 TIMING: 2729000 CPU: 63486.3, 0.0231573/step Wall: 63486.3, 0.0231573/step, 21.041 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2729000 6411.7804 12313.9338 4992.4908 243.0806 -113521.7117 1434.0633 0.5879 0.0000 35382.3871 -52743.3877 309.9985 -88125.7749 -52552.5724 309.7975 -11654.1842 497.7381 455953.4767 -5.9066 -5.7438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2729000 WRITING COORDINATES TO DCD FILE AT STEP 2729000 WRITING COORDINATES TO RESTART FILE AT STEP 2729000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2729000 FINISHED WRITING RESTART VELOCITIES SMD 2729100 -21.556 -4.14136 -22.3178 0 -0 28.1263 PRESSURE: 2729100 -11426.5 164.965 262.985 164.965 -11504.8 -123.885 248.563 -117.039 -12787.7 GPRESSURE: 2729100 922.331 129.096 135.057 -45.929 607.679 -9.85381 -4.87299 -134.695 -832.13 PRESSAVG: 2729100 635.654 65.9425 42.5273 65.9425 607.231 38.4156 30.5022 47.6643 -1287.6 GPRESSAVG: 2729100 641.765 63.2659 37.9418 58.2559 606.695 39.2224 24.8871 65.6347 -1290.64 ENERGY: 2729100 6459.8363 12349.7672 4972.4753 221.0082 -113573.9692 1530.0418 1.1734 0.0000 35226.1214 -52813.5456 308.6294 -88039.6670 -52628.1910 310.6389 -11906.3232 232.6266 456866.7703 -14.9067 -14.0598 SMD 2729200 -21.9186 -3.94908 -22.0859 0 -0 11.9403 PRESSURE: 2729200 -11960.2 333.026 13.4481 333.026 -12349.9 175.167 3.76189 184.916 -14421.9 GPRESSURE: 2729200 114.448 196.244 40.2749 175.74 21.367 12.5144 84.1333 141.776 -2119.54 PRESSAVG: 2729200 777.225 74.6094 32.7392 74.6094 558.317 -44.5016 19.6861 -37.0127 -1315.71 GPRESSAVG: 2729200 771.064 69.0934 35.2416 74.8171 559.072 -40.6344 38.7141 -51.8781 -1313.11 ENERGY: 2729200 6573.0575 12099.1316 5009.0292 255.1875 -113062.1833 1069.6811 1.2534 0.0000 35144.4059 -52910.4371 307.9134 -88054.8430 -52724.1508 308.5037 -12910.6535 -661.2409 457553.2545 6.6116 5.6748 SMD 2729300 -22.231 -3.81291 -21.8515 0 0 -4.41525 PRESSURE: 2729300 -10533.2 339.997 -48.152 339.997 -11379.1 42.1314 -55.6193 44.1209 -12719 GPRESSURE: 2729300 1481.76 261.259 20.5698 111.133 966.367 28.3744 -101.913 -50.9606 -577.27 PRESSAVG: 2729300 799.5 69.4832 106.235 69.4832 568.405 61.4883 99.6901 65.3359 -1270.93 GPRESSAVG: 2729300 794.75 77.8585 106.442 79.6133 568.211 52.5254 92.5347 66.0243 -1271.11 ENERGY: 2729300 6314.2786 12294.5695 5050.0975 251.4462 -113499.8942 1448.3694 1.0158 0.0000 35271.3788 -52868.7385 309.0259 -88140.1172 -52676.3360 309.7283 -11543.7826 623.6196 453995.6663 32.3242 30.6158 SMD 2729400 -22.8056 -3.64115 -21.6249 0 0 -20.2271 PRESSURE: 2729400 -10835.2 377.665 -133.7 377.665 -11526 -0.4903 -153.734 -0.901855 -12326.3 GPRESSURE: 2729400 1220.62 241.455 17.6626 167.019 896.574 107.685 -24.5915 315.445 -421.988 PRESSAVG: 2729400 735.062 -40.9388 18.4306 -40.9388 421.453 122.162 5.81636 125.391 -1167.47 GPRESSAVG: 2729400 732.381 -40.6405 23.9742 -47.0325 414.401 126.299 1.37808 122.126 -1169.32 ENERGY: 2729400 6459.5053 12157.7159 5023.8043 252.6971 -113599.1714 1495.4899 1.5473 0.0000 35303.6638 -52904.7478 309.3087 -88208.4117 -52719.9823 309.8904 -11562.4709 565.0692 454859.9167 -3.6519 -7.5140 SMD 2729500 -23.0366 -3.16533 -21.9283 0 -0 0.787232 PRESSURE: 2729500 -11111.5 223.393 26.679 223.393 -11701.8 143.523 11.267 144.57 -13051.5 GPRESSURE: 2729500 759.385 -14.3306 42.6175 11.9371 429.23 128.515 103.202 167.402 -1055.73 PRESSAVG: 2729500 639.726 5.1335 38.0122 5.1335 435.254 -18.228 20.0611 -17.0765 -1164.45 GPRESSAVG: 2729500 643.821 16.2571 28.2234 4.25976 437.98 -19.5225 23.0913 -17.4646 -1152.28 ENERGY: 2729500 6465.0669 12251.3012 5006.6049 247.6593 -113277.9047 1239.5838 2.3427 0.0000 35142.1204 -52923.2254 307.8934 -88065.3458 -52734.1641 309.4858 -11954.9285 44.2946 456442.6073 -29.8249 -23.4929 SMD 2729600 -22.9348 -3.4287 -22.1335 0 -0 14.9738 PRESSURE: 2729600 -11812 7.3114 54.17 7.3114 -11993.1 -19.009 35.3322 -27.6288 -13554.1 GPRESSURE: 2729600 127.353 -138.927 -25.6213 -174.327 307.169 -118.125 -52.4225 -16.4528 -1528.15 PRESSAVG: 2729600 820.744 -40.4533 -72.3413 -40.4533 449.287 27.8839 -89.291 24.0618 -1155.71 GPRESSAVG: 2729600 824.453 -52.5294 -66.4217 -40.1514 460.645 25.2877 -94.9202 33.7248 -1159.82 ENERGY: 2729600 6450.9913 12285.6585 5021.2517 252.4428 -113292.3866 1123.7954 1.5850 0.0000 35219.1731 -52937.4887 308.5685 -88156.6618 -52749.4855 309.2061 -12453.0864 -364.5419 456531.1179 38.1056 41.7605 SMD 2729700 -23.0435 -3.75246 -22.4639 0 -0 37.858 PRESSURE: 2729700 -11390.8 -279.385 -106.811 -279.385 -11382.6 -196.79 -135.559 -200.461 -12761.6 GPRESSURE: 2729700 815.941 -108.143 -37.7123 -221.163 767.049 -231.129 -215.271 -53.56 -788.844 PRESSAVG: 2729700 721.847 -140.229 -31.9216 -140.229 459.492 82.7078 -52.7932 76.7976 -1104.7 GPRESSAVG: 2729700 718.211 -131.191 -35.504 -128.556 450.388 81.8357 -47.8258 75.8947 -1105.74 ENERGY: 2729700 6455.6431 12382.4540 5017.7705 251.5047 -113288.7219 1125.8727 1.6889 0.0000 35173.9532 -52879.8347 308.1723 -88053.7879 -52694.1682 309.3597 -11844.9747 264.7151 456208.1271 25.5454 20.9533 SMD 2729800 -23.3556 -4.21285 -22.9329 0 -0 70.374 PRESSURE: 2729800 -11102.2 377.661 -62.8815 377.661 -12128 -21.1448 -83.8644 -20.268 -13371 GPRESSURE: 2729800 831.009 104.397 -17.9647 365.704 236.364 42.3452 0.668457 211.079 -1357.23 PRESSAVG: 2729800 629.992 -15.1907 -18.4053 -15.1907 419.673 -42.8234 -47.4175 -45.3554 -1007.12 GPRESSAVG: 2729800 638.612 -11.9244 -5.56413 -23.5709 423.439 -29.6942 -46.7649 -52.5771 -1014.76 ENERGY: 2729800 6585.8785 12152.8786 5009.7582 248.6650 -113265.7350 1224.9254 1.5441 0.0000 35165.6638 -52876.4214 308.0997 -88042.0852 -52697.2697 309.3314 -12200.3716 -96.6187 457138.7466 14.1801 15.7637 SMD 2729900 -23.7307 -3.80988 -22.9226 0 -0 69.5904 PRESSURE: 2729900 -11089.7 187.184 -162.268 187.184 -11542.6 -157.739 -180.217 -149.803 -13368 GPRESSURE: 2729900 924.137 100.541 -154.485 66.7003 632.676 165.063 -101.596 9.17465 -1292.73 PRESSAVG: 2729900 802.647 -72.3976 30.0414 -72.3976 461.208 33.0921 10.7561 36.5712 -1187.11 GPRESSAVG: 2729900 797.868 -83.2418 18.143 -60.0409 453.265 21.4825 11.1201 45.1531 -1179.96 ENERGY: 2729900 6479.9778 12311.4188 5038.1621 254.9557 -113270.6461 1133.4187 1.4996 0.0000 35136.3853 -52914.8281 307.8432 -88051.2134 -52733.7846 310.0967 -12000.1116 88.0268 456286.0508 25.5823 23.7240 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2730000 -23.9145 -3.75969 -22.4778 0 -0 38.6175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2730000 -11726.7 -472.922 2.30409 -472.922 -11804.6 -169.624 -22.7739 -174.427 -13779.5 GPRESSURE: 2730000 630.681 -90.8631 -57.136 -287.969 535.41 28.9325 -192.88 -178.271 -1407.39 PRESSAVG: 2730000 810.226 -53.9039 22.0832 -53.9039 441.405 -60.3091 -2.40418 -57.8753 -1175.19 GPRESSAVG: 2730000 804.522 -40.8049 20.3508 -65.2841 443.702 -62.7382 -8.72751 -61.6804 -1176.62 TIMING: 2730000 CPU: 63509.6, 0.0232986/step Wall: 63509.6, 0.0232986/step, 21.1629 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730000 6477.9039 12223.3486 5020.0605 249.7858 -113151.0560 915.3609 2.7022 0.0000 35389.8379 -52872.0562 310.0637 -88261.8941 -52681.2563 309.1916 -12436.9326 -80.4336 456648.0128 25.4793 23.8676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2730000 WRITING COORDINATES TO DCD FILE AT STEP 2730000 WRITING COORDINATES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART VELOCITIES SMD 2730100 -24.3133 -3.79084 -22.2567 0 -0 23.1861 PRESSURE: 2730100 -11393.9 -81.252 192.611 -81.252 -11442.6 153.225 175.854 141.74 -13211 GPRESSURE: 2730100 828.546 64.2176 75.4691 -91.7231 553.012 285.373 92.8773 132.521 -901.098 PRESSAVG: 2730100 768.829 -89.2579 22.8039 -89.2579 450.092 -8.07471 2.04777 -17.8281 -1247.05 GPRESSAVG: 2730100 770.936 -101.752 27.8722 -92.5931 448.996 -13.7076 8.54688 -13.2657 -1246.88 ENERGY: 2730100 6382.4511 12199.3241 4998.5466 280.3927 -113279.9299 1155.0712 2.2441 0.0000 35386.2301 -52875.6701 310.0321 -88261.9002 -52683.3641 309.9089 -12015.8399 160.1531 455999.4360 -9.3773 -8.9820 SMD 2730200 -24.2854 -3.89517 -22.3258 0 -0 27.9187 PRESSURE: 2730200 -11226.5 -207.45 113.009 -207.45 -11531.3 160.324 95.7824 151.872 -13567.2 GPRESSURE: 2730200 621.224 -89.9565 182.618 -79.252 286.356 163.509 185.706 156.888 -1355.46 PRESSAVG: 2730200 844.994 -119.879 37.0401 -119.879 395.703 7.72538 17.7879 -1.49331 -1203.44 GPRESSAVG: 2730200 840.165 -123.015 39.6712 -112.173 395.14 11.8022 17.5335 -1.63298 -1198.44 ENERGY: 2730200 6480.6195 12292.6289 5034.6354 251.0189 -113368.4344 1253.7000 1.8937 0.0000 35179.4327 -52874.5052 308.2203 -88053.9379 -52687.7618 309.7067 -12108.3109 -149.2938 455977.4559 12.4198 12.2880 SMD 2730300 -23.8338 -3.81543 -22.6743 0 -0 52.0604 PRESSURE: 2730300 -11327.4 -594.76 217.554 -594.76 -11642.1 -521.637 206.305 -520.994 -13258.9 GPRESSURE: 2730300 827.93 -208.926 386.721 -299.022 364.597 -540.121 366.407 -316.402 -1227.33 PRESSAVG: 2730300 858.356 -176.437 12.7748 -176.437 386.256 27.1526 -4.96241 23.4614 -1308.04 GPRESSAVG: 2730300 866 -165.822 17.0829 -177.849 382.767 34.9126 -10.8734 20.0801 -1310.34 ENERGY: 2730300 6497.6331 12268.6083 5043.2547 249.5755 -113255.9120 1145.6672 2.4740 0.0000 35226.6848 -52822.0146 308.6343 -88048.6993 -52641.9274 310.6804 -12076.1533 -11.6025 456438.7362 -21.1438 -20.5255 SMD 2730400 -23.5745 -3.87261 -22.4533 0 -0 36.6349 PRESSURE: 2730400 -11706.2 -534.276 266.223 -534.276 -11640.3 -128.596 257.088 -128.295 -13063.6 GPRESSURE: 2730400 458.299 -197.913 303.571 -226.543 540.703 -183.078 275.21 -86.2479 -1287.87 PRESSAVG: 2730400 806.245 -138.67 82.222 -138.67 389.853 2.5658 73.1245 5.94807 -1155.02 GPRESSAVG: 2730400 807.586 -127.508 81.8373 -144.582 401.342 6.18388 68.3558 2.15246 -1163.14 ENERGY: 2730400 6461.5920 12156.1658 4998.0691 270.2308 -113045.4062 1153.1820 0.9833 0.0000 35193.7099 -52811.4734 308.3454 -88005.1832 -52630.7134 309.9181 -12136.6819 -96.2897 456948.8911 13.6924 15.2622 SMD 2730500 -23.6112 -3.47709 -22.0718 0 -0 10.0621 PRESSURE: 2730500 -11121 34.6183 128.496 34.6183 -11390.7 -444.138 121.184 -440.339 -13594.7 GPRESSURE: 2730500 1168.5 245.016 252.184 113.031 638.66 -280.846 232.173 -243.367 -1688.98 PRESSAVG: 2730500 725.448 21.4396 102.286 21.4396 396.415 -91.8167 96.9913 -89.3403 -1128.73 GPRESSAVG: 2730500 724.724 -0.256067 95.7763 25.4171 397.135 -103.294 107.874 -91.5813 -1128.87 ENERGY: 2730500 6438.7722 12234.2262 5060.1697 267.6222 -113145.5983 1152.0132 0.4849 0.0000 35148.2591 -52844.0508 307.9472 -87992.3099 -52661.5061 308.7287 -12035.4611 39.3905 456622.7921 -2.2905 -2.3381 SMD 2730600 -23.5227 -3.45037 -22.3488 0 -0 29.24 PRESSURE: 2730600 -11096.7 -98.8544 -142.283 -98.8544 -11216.3 408.696 -148.108 411.193 -13008.9 GPRESSURE: 2730600 1012.43 96.5586 -91.7205 36.3601 923.287 266.754 -257.667 383.198 -835.69 PRESSAVG: 2730600 682.463 -83.2203 32.2328 -83.2203 398.994 66.9618 23.6056 70.3872 -1176.06 GPRESSAVG: 2730600 676.945 -81.0543 30.0882 -80.9767 391.742 70.0713 22.4452 70.8945 -1163.08 ENERGY: 2730600 6374.7465 12192.3856 5033.9739 255.5199 -113024.3535 1090.5209 1.3429 0.0000 35272.4842 -52803.3796 309.0356 -88075.8638 -52617.5419 309.0329 -11773.9861 366.6760 457128.6624 -31.5351 -31.4657 SMD 2730700 -23.4368 -3.69845 -22.4586 0 -0 36.7946 PRESSURE: 2730700 -11661.3 -120.957 66.4327 -120.957 -12473.5 193.939 53.4143 192.577 -14064.7 GPRESSURE: 2730700 340.453 -23.8097 -41.5183 163.183 90.4799 40.7992 287.923 106.709 -1978.68 PRESSAVG: 2730700 716.496 -5.97691 28.2509 -5.97691 477.484 -13.8114 22.884 -10.216 -1262.92 GPRESSAVG: 2730700 718.198 4.34902 28.9187 -9.34617 480.591 -11.1925 15.533 0.3863 -1264.12 ENERGY: 2730700 6520.4537 12231.8622 4968.1264 259.1528 -112928.2022 986.7778 2.2021 0.0000 35195.2592 -52764.3679 308.3590 -87959.6271 -52583.6841 309.5208 -12733.1345 -515.9154 456489.6485 -22.9799 -21.7768 SMD 2730800 -23.1615 -3.91436 -22.9389 0 -0 70.0988 PRESSURE: 2730800 -10784.3 -113.123 57.2321 -113.123 -11217.5 84.7237 31.0342 84.031 -12512.5 GPRESSURE: 2730800 1434.83 -197.102 70.9343 -145.312 897.146 -86.9487 35.4068 -52.9437 -345.562 PRESSAVG: 2730800 668.847 -1.88291 18.368 -1.88291 427.171 -7.05099 1.51064 -8.8828 -1078.08 GPRESSAVG: 2730800 674.947 -8.93064 20.8888 -6.29565 430.81 -6.36309 5.53491 -23.5462 -1088.12 ENERGY: 2730800 6375.1391 12155.2456 5036.7273 268.5637 -113061.7653 1139.7873 1.8772 0.0000 35259.4388 -52824.9863 308.9213 -88084.4251 -52638.4325 309.5101 -11504.8062 662.1383 455459.9803 5.9809 5.8781 SMD 2730900 -23.1574 -4.30826 -22.8556 0 -0 64.2414 PRESSURE: 2730900 -11287.1 -787.611 254.834 -787.611 -11298 -0.154791 227.565 17.1837 -13342 GPRESSURE: 2730900 944.723 -354.276 296.636 -366.46 800.803 -16.0423 32.7221 -39.8726 -1233.62 PRESSAVG: 2730900 769.349 -164.074 75.9636 -164.074 431.034 62.3563 49.1238 69.4399 -1217.01 GPRESSAVG: 2730900 767.702 -170.865 77.6045 -153.251 430.821 57.0749 43.9819 68.3188 -1215.65 ENERGY: 2730900 6412.2938 12388.1717 5025.8261 249.5786 -113253.6743 1037.3882 2.0685 0.0000 35258.1178 -52880.2297 308.9097 -88138.3475 -52692.1551 309.2036 -11975.6713 170.6349 455155.1286 -5.5432 -5.7105 SMD 2731000 -23.6509 -3.91399 -23.0258 0 -0 75.999 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2731000 -12033.9 64.6228 -223.606 64.6228 -11550.9 -312.724 -228.837 -298.329 -13298.6 GPRESSURE: 2731000 505.977 128.798 -250.375 36.3709 484.873 -330.785 -190.183 -247.863 -1272.1 PRESSAVG: 2731000 626.984 -115.843 30.7207 -115.843 446.435 14.1497 15.5688 29.9257 -1122.82 GPRESSAVG: 2731000 634.94 -107.858 27.0608 -122.98 444.89 20.5633 23.7837 41.0821 -1120.44 TIMING: 2731000 CPU: 63532.9, 0.023352/step Wall: 63532.9, 0.023352/step, 21.2049 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2731000 6412.5695 12370.5714 5036.0655 235.1844 -113002.4834 974.4632 0.6525 0.0000 35125.7369 -52847.2401 307.7499 -87972.9769 -52666.9913 309.2135 -12294.4492 -93.7503 455697.4944 -16.4679 -13.5358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2731000 WRITING COORDINATES TO DCD FILE AT STEP 2731000 WRITING COORDINATES TO RESTART FILE AT STEP 2731000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2731000 FINISHED WRITING RESTART VELOCITIES SMD 2731100 -23.6012 -4.17451 -23.243 0 -0 91.015 PRESSURE: 2731100 -11073.1 -289.216 149.777 -289.216 -12039.7 186.674 139.658 196.318 -12986.5 GPRESSURE: 2731100 1300.44 -122.322 198.517 -123.291 510.689 161.499 153.977 80.3819 -795.374 PRESSAVG: 2731100 618.323 -12.4766 38.993 -12.4766 458.706 13.9676 30.3134 25.3016 -1096.67 GPRESSAVG: 2731100 614.888 -12.0714 43.2646 -11.8907 464.253 7.04514 33.1066 34.543 -1099.91 ENERGY: 2731100 6420.1784 12251.7872 5037.3576 240.1944 -113369.1295 1319.2923 0.6562 0.0000 35316.2861 -52783.3773 309.4193 -88099.6633 -52597.1032 309.6242 -12033.0792 338.5852 454348.6565 -6.5456 -6.9244 SMD 2731200 -23.2399 -4.30468 -22.9357 0 -0 69.5943 PRESSURE: 2731200 -11988 197.607 -83.1347 197.607 -12724.6 169.365 -92.88 170.88 -13596.7 GPRESSURE: 2731200 443.048 148.897 23.5883 10.8959 -147.34 169.656 -68.5048 98.4642 -1373.21 PRESSAVG: 2731200 845.314 -1.6321 89.2641 -1.6321 413.665 160.671 80.7227 167.993 -1227.08 GPRESSAVG: 2731200 838.614 -9.11278 81.2807 5.01533 410.371 164.262 81.4758 150.841 -1231.88 ENERGY: 2731200 6510.5146 12348.3874 5010.4712 252.7607 -113104.6833 944.8029 0.5586 0.0000 35236.9399 -52800.2480 308.7242 -88037.1879 -52616.2163 310.2329 -12769.7619 -359.1684 455365.7459 10.6339 5.7001 SMD 2731300 -23.4849 -4.00541 -22.4689 0 -0 37.0923 PRESSURE: 2731300 -11608 -143.191 263.139 -143.191 -12049.5 38.0459 260.314 29.9222 -13347.8 GPRESSURE: 2731300 720.989 -187.334 161.435 -218.367 382.32 65.4508 108.324 -25.6081 -940.131 PRESSAVG: 2731300 708.041 -59.207 111.256 -59.207 432.852 123.996 104.012 121.031 -1192.49 GPRESSAVG: 2731300 705.576 -54.7016 109.376 -67.2634 425.013 122.675 97.5171 119.615 -1175.88 ENERGY: 2731300 6307.6422 12314.1656 5034.7568 253.4930 -113106.9286 1104.6314 0.4913 0.0000 35208.7721 -52882.9761 308.4774 -88091.7482 -52691.9107 308.9671 -12335.1151 54.3928 456814.3733 -17.1991 -15.0976 SMD 2731400 -23.744 -3.97558 -22.4286 0 -0 34.2265 PRESSURE: 2731400 -12222.5 -21.177 87.4643 -21.177 -12090.3 112.464 86.2537 99.3099 -13996.6 GPRESSURE: 2731400 164.298 22.4509 -124.465 -25.3587 -57.0197 -156.399 139.228 29.6324 -1879.84 PRESSAVG: 2731400 726.625 -56.6335 -34.9608 -56.6335 519.131 56.8347 -40.3701 44.9923 -1152.08 GPRESSAVG: 2731400 731.271 -65.8618 -26.065 -55.521 517.927 62.7884 -47.7421 41.8384 -1159.41 ENERGY: 2731400 6449.3459 12361.3133 5027.6183 257.2876 -113313.7562 994.3883 1.2277 0.0000 35377.6863 -52844.8887 309.9573 -88222.5750 -52659.7691 310.3620 -12769.8051 -590.8537 455817.5676 31.2260 29.9305 SMD 2731500 -23.3218 -4.09619 -22.6642 0 -0 50.5284 PRESSURE: 2731500 -11266.7 189.147 76.4661 189.147 -11391.7 61.7326 74.4787 52.5975 -13157.5 GPRESSURE: 2731500 927.587 94.1213 -106.842 59.0055 625.79 7.03918 18.7357 26.3077 -987.569 PRESSAVG: 2731500 670.36 -73.1015 -41.2565 -73.1015 490.841 144.225 -43.1731 132.35 -1138.44 GPRESSAVG: 2731500 668.636 -75.9498 -49.4615 -74.2897 489.66 139.873 -26.3593 139.752 -1138.44 ENERGY: 2731500 6342.2371 12323.8259 5061.4392 257.9995 -113277.7898 1254.5438 1.1780 0.0000 35204.8234 -52831.7428 308.4428 -88036.5662 -52648.7900 309.4773 -11938.6398 188.6025 455343.6763 7.5884 6.6175 SMD 2731600 -23.0274 -4.14848 -22.6291 0 -0 48.0148 PRESSURE: 2731600 -11472.5 -57.6657 -84.2694 -57.6657 -11590.3 236.981 -92.6171 229.511 -13410.6 GPRESSURE: 2731600 618.077 27.5128 81.4279 1.46474 415.447 132.169 -162.947 -14.5967 -1332.07 PRESSAVG: 2731600 572.82 -101.807 -21.3601 -101.807 512.304 115.517 -24.3191 107.356 -1183.25 GPRESSAVG: 2731600 574.035 -93.0554 -12.2335 -93.0023 516.54 112.749 -39.6583 107.173 -1179.96 ENERGY: 2731600 6388.4446 12352.4846 5001.3181 239.7509 -113142.6292 1112.4423 0.9062 0.0000 35199.1421 -52848.1404 308.3930 -88047.2825 -52659.3301 309.2810 -12157.8020 -99.5136 454699.3909 -32.7096 -29.7966 SMD 2731700 -22.572 -4.23341 -22.2884 0 -0 24.2745 PRESSURE: 2731700 -11328.4 -453.983 -346.64 -453.983 -11747.1 -116.409 -362.072 -124.686 -12965.1 GPRESSURE: 2731700 748.801 -284.835 -164.799 -342.697 614.577 -195.485 -170.221 -89.847 -1042.87 PRESSAVG: 2731700 707.162 -79.5237 -1.78796 -79.5237 436.686 97.2438 -14.544 90.5255 -1178.97 GPRESSAVG: 2731700 707.752 -91.0708 -0.202341 -78.2028 439.826 93.001 -18.9206 95.6244 -1182.93 ENERGY: 2731700 6486.8141 12261.9765 5049.0293 252.3136 -113036.0604 1038.2556 1.0237 0.0000 35095.8880 -52850.7596 307.4883 -87946.6476 -52661.4574 309.8107 -12013.4963 106.8368 454145.1964 -11.7080 -11.7836 SMD 2731800 -22.039 -4.45545 -22.0678 0 -0 8.88219 PRESSURE: 2731800 -11793.2 -387.301 128.484 -387.301 -12162 -80.4349 111.166 -78.9579 -13291.2 GPRESSURE: 2731800 428.15 -120.648 298.662 -22.1424 376.985 -40.4689 140.516 -79.0746 -1313.14 PRESSAVG: 2731800 757.559 -111.444 11.537 -111.444 503.559 47.3142 -9.70942 43.9016 -1176.25 GPRESSAVG: 2731800 757.897 -97.3809 0.155816 -118.403 508.079 53.7983 -0.574907 41.4064 -1184.07 ENERGY: 2731800 6357.4534 12354.3581 5023.6113 247.2058 -113172.2231 986.1748 1.2675 0.0000 35285.0883 -52917.0639 309.1460 -88202.1522 -52730.5866 309.9976 -12415.4704 -169.3341 454011.9799 28.2879 27.3035 SMD 2731900 -22.6356 -4.49944 -22.2352 0 -0 20.4406 PRESSURE: 2731900 -10923.5 -632.654 -37.2848 -632.654 -11781.3 -103.254 -54.1355 -96.9182 -13116.9 GPRESSURE: 2731900 1053.31 -152.424 -152.142 -210.705 822.539 -42.2113 -53.408 -97.0629 -894.057 PRESSAVG: 2731900 720.242 -81.4329 52.9963 -81.4329 530.68 12.3812 37.5964 16.0128 -1231.23 GPRESSAVG: 2731900 717.449 -82.7707 55.9408 -83.3533 527.37 17.0257 34.5001 7.41887 -1219.28 ENERGY: 2731900 6389.2182 12203.8293 5053.1667 242.8673 -113177.8558 1218.4271 1.5803 0.0000 35102.9405 -52965.8265 307.5501 -88068.7670 -52781.5506 309.6794 -11940.5462 327.2648 453945.9697 6.5638 8.5117 SMD 2732000 -23.5157 -4.03286 -22.4723 0 -0 36.8457 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2732000 -10904.3 -34.2978 84.3112 -34.2978 -11727.4 187.933 70.6512 199.472 -13457.1 GPRESSURE: 2732000 1239.09 199.945 -76.2061 172.65 803.91 154.621 -276.154 248.595 -1133.52 PRESSAVG: 2732000 739.814 -94.536 30.1229 -94.536 600.517 50.6162 18.1095 58.1828 -1321.84 GPRESSAVG: 2732000 744.097 -87.6815 23.2473 -87.7413 592.402 35.2348 18.5241 67.5454 -1321.02 TIMING: 2732000 CPU: 63556.2, 0.0232378/step Wall: 63556.2, 0.0232378/step, 21.0948 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2732000 6442.0767 12219.2517 5070.2566 255.3768 -113211.3406 1177.1339 1.7582 0.0000 35054.1431 -52991.3437 307.1226 -88045.4868 -52805.2167 308.8736 -12029.6119 303.1604 453398.7236 6.1634 5.1603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2732000 WRITING COORDINATES TO DCD FILE AT STEP 2732000 WRITING COORDINATES TO RESTART FILE AT STEP 2732000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2732000 FINISHED WRITING RESTART VELOCITIES SMD 2732100 -23.5326 -3.8094 -22.7685 0 -0 57.3566 PRESSURE: 2732100 -11264.4 10.8565 619.257 10.8565 -12149.6 -55.8456 615.583 -52.1097 -13493.4 GPRESSURE: 2732100 766.841 86.7299 320.941 135.036 161.395 29.746 346.017 125.715 -1327.93 PRESSAVG: 2732100 866.118 -10.4637 76.6636 -10.4637 513.659 20.1671 70.8929 24.473 -1334.14 GPRESSAVG: 2732100 868.331 -28.3426 87.5517 -14.4289 516.447 18.4596 62.9125 26.3838 -1340.02 ENERGY: 2732100 6360.6220 12195.4134 5014.1701 265.6168 -113074.1769 1044.5600 1.0628 0.0000 35134.9593 -53057.7725 307.8307 -88192.7318 -52871.6653 309.4169 -12302.4831 -133.2322 455067.7897 15.2116 14.9179 SMD 2732200 -23.0035 -4.00619 -22.8961 0 -0 66.1489 PRESSURE: 2732200 -11845.3 -267.147 -121.579 -267.147 -11863.2 -145.192 -126.815 -147.1 -13545.3 GPRESSURE: 2732200 342.597 -153.812 -138.841 -55.0225 346.708 -42.075 -117.514 -25.6937 -1374.72 PRESSAVG: 2732200 767.641 -79.3624 100.091 -79.3624 504.564 -55.1056 92.0382 -55.5035 -1241.38 GPRESSAVG: 2732200 762.249 -62.0907 95.2767 -79.7226 500.8 -45.8783 108.739 -51.0664 -1238.36 ENERGY: 2732200 6529.2311 12242.7462 4963.0199 255.6715 -113316.1837 1095.2250 0.9751 0.0000 35177.8449 -53051.4700 308.2064 -88229.3148 -52869.3319 308.7435 -12417.9220 -228.4710 455354.4777 10.2757 8.2292 LDB: ============= START OF LOAD BALANCING ============== 63605.3 LDB: ============== END OF LOAD BALANCING =============== 63605.3 SMD 2732300 -22.9859 -4.46003 -22.9617 0 -0 70.6375 PRESSURE: 2732300 -11484 -195.929 31.3311 -195.929 -11451.6 -12.9065 27.4481 -18.3007 -13463.9 GPRESSURE: 2732300 540.508 -132.101 -102.254 -138.724 721.271 -96.0819 57.8152 -182.335 -1238.97 PRESSAVG: 2732300 819.785 -118.189 80.685 -118.189 504.346 35.2524 78.9481 32.0803 -1341.7 GPRESSAVG: 2732300 819.171 -122.288 86.3814 -122.468 501.616 36.9147 69.2056 23.3913 -1338.2 ENERGY: 2732300 6499.6908 12131.3920 5038.6430 252.3380 -113255.9608 1231.0393 1.0149 0.0000 35044.0277 -53057.8151 307.0340 -88101.8427 -52881.3406 308.7535 -12133.1757 7.6037 455326.7448 -5.8561 -5.8035 LDB: ============= START OF LOAD BALANCING ============== 63607.6 LDB: TIME 63607.6 LOAD: AVG 1.55045 MAX 1.62758 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26672 LDB: TIME 63607.6 LOAD: AVG 1.55045 MAX 1.62758 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26672 LDB: ============== END OF LOAD BALANCING =============== 63607.6 SMD 2732400 -23.0394 -4.55518 -23.061 0 -0 77.4719 PRESSURE: 2732400 -11663.9 123.482 248.399 123.482 -11579.4 319.006 237.781 300.7 -13437.6 GPRESSURE: 2732400 468.951 119.895 96.4806 46.0509 494.139 228.735 38.4853 137.608 -1476.26 PRESSAVG: 2732400 660.718 -140.524 91.5873 -140.524 621.72 38.323 84.0371 25.0976 -1366.86 GPRESSAVG: 2732400 659.181 -154.421 90.9804 -121.751 628.499 42.1672 87.2807 27.8989 -1373.88 ENERGY: 2732400 6485.6804 12181.1910 5026.9348 252.8485 -113100.6774 1026.7295 0.9665 0.0000 35102.4223 -53023.9044 307.5456 -88126.3267 -52847.3885 308.9369 -12226.9949 -171.0562 454877.2311 -28.1421 -28.7317 SMD 2732500 -22.5369 -4.51205 -23.3109 0 -0 94.7655 PRESSURE: 2732500 -11589.5 -153.488 382.266 -153.488 -11599.7 572.631 385.09 556.258 -13740.7 GPRESSURE: 2732500 786.363 -102.014 137.239 -190.41 448.637 440.491 113.77 303.223 -1495.37 PRESSAVG: 2732500 813.452 -106.535 90.6334 -106.535 562.059 108.225 85.4342 90.1835 -1325.39 GPRESSAVG: 2732500 819.344 -81.6682 81.5863 -118.446 553.674 105.889 99.6329 81.7416 -1319.23 ENERGY: 2732500 6388.3457 12170.1992 5010.7822 245.9593 -113148.8456 997.1050 1.2140 0.0000 35328.8408 -53006.3995 309.5293 -88335.2403 -52811.0055 308.8845 -12309.9985 -86.7890 455714.6272 16.7055 17.9298 SMD 2732600 -21.9429 -3.70036 -23.0358 0 -0 75.5795 PRESSURE: 2732600 -11489.6 159.84 297.635 159.84 -11279.2 -159.273 315.982 -171.536 -13393.1 GPRESSURE: 2732600 812.065 -158.905 281.317 -115.16 621.988 -156.326 205.14 -75.7386 -1401.63 PRESSAVG: 2732600 766.636 -95.7441 107.363 -95.7441 629.778 -7.00113 120.551 -24.769 -1283.14 GPRESSAVG: 2732600 764.918 -112.278 110.294 -96.6127 635.85 -16.4801 103.058 -21.3527 -1294.27 ENERGY: 2732600 6321.3324 12057.1538 5076.5542 233.5862 -113349.8655 1133.7964 1.1780 0.0000 35513.7258 -53012.5388 311.1492 -88526.2646 -52818.2515 309.2752 -12053.9569 10.8071 454777.5572 37.7577 35.4999 SMD 2732700 -21.5151 -4.1819 -22.6693 0 -0 50.0452 PRESSURE: 2732700 -11499.2 -431.677 341.068 -431.677 -11497.1 170.556 356.637 161.064 -13006.2 GPRESSURE: 2732700 668.889 -254.95 318.93 -286.978 505.817 -51.1245 119.964 98.5799 -1122.06 PRESSAVG: 2732700 671.19 -113.222 147.742 -113.222 537.748 38.8044 164.879 25.8546 -1295.12 GPRESSAVG: 2732700 672.276 -101.618 150.68 -114.162 553.419 43.971 168.677 16.8056 -1293.34 ENERGY: 2732700 6312.1290 12133.5124 5018.4386 275.0795 -113153.8695 1107.9871 1.1432 0.0000 35231.6405 -53073.9391 308.6777 -88305.5796 -52885.2632 309.6782 -12000.8381 17.5480 455162.3447 -28.7276 -22.5481 SMD 2732800 -21.9003 -4.35911 -22.7856 0 -0 58.0581 PRESSURE: 2732800 -11911.8 -28.4456 -15.3898 -28.4456 -12003.9 101.212 -6.40588 93.9557 -12858 GPRESSURE: 2732800 563.571 -241.788 -8.08455 -75.7071 549.855 -209.319 100.617 -14.901 -923.387 PRESSAVG: 2732800 703.293 -37.5321 94.565 -37.5321 535.768 -10.8811 107.362 -19.4384 -1236.2 GPRESSAVG: 2732800 705.453 -35.4193 102.433 -29.7791 535.261 -8.77248 114.578 -22.6832 -1230.26 ENERGY: 2732800 6440.0135 12160.4220 5022.8928 258.9234 -113250.1188 1055.2843 0.3767 0.0000 35275.0972 -53037.1088 309.0585 -88312.2060 -52849.0936 308.5955 -12257.9045 63.3466 454900.7774 0.9530 3.4843 SMD 2732900 -22.1782 -4.53821 -22.5652 0 -0 42.6735 PRESSURE: 2732900 -11607.2 -236.174 -21.8532 -236.174 -11621.3 -42.85 -6.42009 -54.7989 -13507.6 GPRESSURE: 2732900 446.176 -427.579 -35.0039 -345.3 566.953 -207.057 81.8604 -343.351 -1423.38 PRESSAVG: 2732900 735.149 -83.6449 154.921 -83.6449 510.108 -136.034 165.306 -144.625 -1228.98 GPRESSAVG: 2732900 727.128 -96.259 157.318 -91.1181 506.764 -139.386 163.079 -131.136 -1221.14 ENERGY: 2732900 6424.8922 12271.6562 5013.9517 232.3216 -113186.0924 1146.3092 1.2977 0.0000 35068.0631 -53027.6007 307.2446 -88095.6638 -52845.8679 309.1103 -12245.3745 -136.7510 454753.8117 5.4243 4.2514 SMD 2733000 -21.9149 -4.71542 -22.5155 0 -0 39.1531 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2733000 -11862.5 -253.494 -95.5287 -253.494 -11402.2 -506.576 -77.985 -518.097 -13512.3 GPRESSURE: 2733000 798.135 -159.095 17.4751 -238.781 643.336 -431.379 -12.342 -565.094 -1326.41 PRESSAVG: 2733000 714.009 -187.871 123.779 -187.871 625.84 -135.245 139.565 -144.855 -1354.99 GPRESSAVG: 2733000 720.312 -191.89 107.39 -183.013 619.174 -139.823 137.474 -142.965 -1363.53 TIMING: 2733000 CPU: 63579.5, 0.0233234/step Wall: 63579.5, 0.0233234/step, 21.1659 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2733000 6314.4168 12215.0611 5041.8299 248.4405 -113355.2947 1190.5254 0.9648 0.0000 35256.6707 -53087.3856 308.8970 -88344.0563 -52900.3474 309.2047 -12258.9935 38.3530 454478.6023 -5.0468 -8.0157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2733000 WRITING COORDINATES TO DCD FILE AT STEP 2733000 WRITING COORDINATES TO RESTART FILE AT STEP 2733000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2733000 FINISHED WRITING RESTART VELOCITIES SMD 2733100 -21.2909 -4.07195 -22.2609 0 -0 21.3893 PRESSURE: 2733100 -12023.2 -547.738 318.489 -547.738 -11863.2 -96.0225 342.051 -99.9039 -13679.5 GPRESSURE: 2733100 388.221 -166.225 386.53 -360.619 705.293 -132.567 374.095 -306.187 -1467.34 PRESSAVG: 2733100 758.927 -214.104 149.747 -214.104 606.003 -113.563 169.23 -122.013 -1276.14 GPRESSAVG: 2733100 754.582 -200.272 149.875 -209.591 603.843 -104.002 176.421 -121.634 -1276.15 ENERGY: 2733100 6435.4193 12188.6267 5011.3985 264.1814 -113307.6088 1087.6891 1.1577 0.0000 35159.8221 -53159.3139 308.0485 -88319.1360 -52971.8410 308.6512 -12521.9862 -124.6087 454569.3117 29.5961 27.4252 SMD 2733200 -21.0884 -4.40861 -22.3021 0 -0 24.1875 PRESSURE: 2733200 -11585 -156.274 338.813 -156.274 -11808.2 426.291 351.517 423.057 -12983.2 GPRESSURE: 2733200 745.901 -161.965 246.424 90.2012 504.151 337.463 216.28 205.259 -706.678 PRESSAVG: 2733200 662.436 -181.908 147.205 -181.908 519.007 12.7551 165.874 7.08178 -1204.64 GPRESSAVG: 2733200 663.866 -192.462 143.994 -181.768 515.103 10.1674 152.389 2.69131 -1200.41 ENERGY: 2733200 6396.1907 12263.7974 5006.1393 250.5279 -113584.2492 1232.7437 0.8244 0.0000 35296.1029 -53137.9228 309.2425 -88434.0257 -52954.5202 309.1880 -12125.4508 181.1248 454139.4781 -7.7339 -7.1476 SMD 2733300 -21.5743 -4.64112 -22.0811 0 -0 8.76334 PRESSURE: 2733300 -11883.3 59.452 -172.795 59.452 -11693.9 -5.95921 -151.855 -7.35536 -12835.1 GPRESSURE: 2733300 347.678 233.584 -46.7889 10.0182 438.713 -93.7287 154.535 -49.58 -1157.55 PRESSAVG: 2733300 691.693 -145.175 107.553 -145.175 483.112 28.4904 126.47 28.2644 -1180.07 GPRESSAVG: 2733300 685.864 -137.099 109.335 -158.174 490.865 18.5362 130.965 38.0215 -1189.1 ENERGY: 2733300 6314.5967 12322.4508 4982.9949 250.5067 -113164.6859 1007.4795 1.3284 0.0000 35197.5770 -53087.7516 308.3793 -88285.3287 -52899.9010 309.4388 -12137.4427 -123.7192 455884.1183 -1.7540 -4.1249 SMD 2733400 -21.6527 -5.02352 -22.4565 0 -0 34.7758 PRESSURE: 2733400 -11764 -227.43 -92.8196 -227.43 -11499.4 -545.079 -95.3426 -556.641 -13540.8 GPRESSURE: 2733400 296.677 -67.5367 173.669 -194.236 319.793 -247.897 211.447 -272.226 -1565.62 PRESSAVG: 2733400 602.206 -45.2631 90.4929 -45.2631 672.459 38.5462 99.3772 30.0708 -1310.4 GPRESSAVG: 2733400 604.844 -42.6456 97.7056 -39.9616 666.077 49.708 108.065 23.8816 -1310.24 ENERGY: 2733400 6356.5472 12273.1333 4972.4054 243.2628 -113358.4570 1232.5472 1.2187 0.0000 35230.7457 -53048.5967 308.6699 -88279.3424 -52869.4830 309.2501 -12268.0696 -316.3843 456181.6179 -11.9130 -13.1075 SMD 2733500 -22.0609 -4.36916 -22.5852 0 -0 43.6497 PRESSURE: 2733500 -11445.1 -177.771 -355.481 -177.771 -11198.9 -12.1759 -366.571 -27.8635 -12908.6 GPRESSURE: 2733500 704.824 70.1801 46.1114 -156.662 591.198 113.574 -128.997 -73.2657 -1071.62 PRESSAVG: 2733500 655.409 -24.8931 -63.4693 -24.8931 604.11 24.115 -72.5219 9.40504 -1312.12 GPRESSAVG: 2733500 662.811 -22.672 -66.1182 -34.146 606.659 31.2461 -73.6029 -1.19415 -1308.66 ENERGY: 2733500 6382.6829 12255.5698 5003.5519 242.5047 -113408.1833 1203.2297 1.3720 0.0000 35323.8404 -52995.4319 309.4855 -88319.2724 -52813.0147 308.9158 -11850.8817 74.8017 456152.8398 -17.5336 -13.0645 SMD 2733600 -22.3967 -4.05094 -22.6157 0 -0 45.6936 PRESSURE: 2733600 -11150.5 -245.5 55.3224 -245.5 -11407.9 247.735 51.5429 239.331 -13191.4 GPRESSURE: 2733600 1093.36 -282.176 77.5925 -13.9012 509.513 156.001 73.0518 -40.617 -1293.93 PRESSAVG: 2733600 665.339 -182.991 154.321 -182.991 528.53 55.1875 151.284 44.412 -1273.78 GPRESSAVG: 2733600 668.054 -196.766 156.574 -181.145 526.264 56.0939 148.864 41.236 -1264.92 ENERGY: 2733600 6381.1041 12268.9769 5050.1622 245.3256 -113474.5851 1393.7213 0.5413 0.0000 35146.1685 -52988.5852 307.9289 -88134.7537 -52808.1097 310.4702 -11916.6077 102.9798 456179.0700 -26.6370 -23.5332 SMD 2733700 -22.0531 -4.51129 -22.667 0 -0 49.1891 PRESSURE: 2733700 -11781.8 -142.133 65.313 -142.133 -11573.2 272.682 58.5825 274.847 -13464.7 GPRESSURE: 2733700 574.476 -116.659 123.211 -144.361 971.887 146.844 195.816 206.193 -1299.53 PRESSAVG: 2733700 742.833 -187.178 -30.1237 -187.178 577.543 74.6382 -34.6812 71.1846 -1299.47 GPRESSAVG: 2733700 743.572 -182.546 -27.5791 -185.06 589.083 69.8052 -35.1756 76.2708 -1297.5 ENERGY: 2733700 6356.8601 12103.7114 5044.7680 236.9040 -113236.0089 1155.0153 1.0619 0.0000 35289.1134 -53048.5748 309.1813 -88337.6883 -52859.5796 308.9691 -12273.2352 82.2770 455623.1429 6.9682 11.7198 SMD 2733800 -22.0118 -4.76052 -22.0576 0 -0 6.78186 PRESSURE: 2733800 -11511.1 -164.647 130.199 -164.647 -11905.6 -112.18 126.362 -118.239 -13322.5 GPRESSURE: 2733800 833.91 -28.0766 -101.877 -70.7336 658.799 -100.327 51.5196 -106.458 -1170.23 PRESSAVG: 2733800 631.27 -134.768 88.6735 -134.768 446.994 86.4164 79.2958 84.1988 -1095.48 GPRESSAVG: 2733800 625.29 -126.363 87.1273 -129.104 438.898 86.9605 70.8515 81.1101 -1103.2 ENERGY: 2733800 6373.8620 12201.4894 5020.0037 245.4360 -113046.7468 1103.6043 1.1848 0.0000 34984.5871 -53116.5795 306.5132 -88101.1666 -52936.9638 308.0064 -12246.4031 107.4938 456342.6110 -5.7393 -13.0038 SMD 2733900 -21.8956 -4.72322 -22.0756 0 -0 7.96392 PRESSURE: 2733900 -11601.2 -544.376 199.837 -544.376 -11734.4 38.9856 200.344 31.8747 -13761.8 GPRESSURE: 2733900 837.877 -411.675 182.43 -377.502 430.192 -43.6564 -11.8264 47.8843 -1224.91 PRESSAVG: 2733900 679.386 -83.4385 -10.9633 -83.4385 584.921 48.9766 -8.5459 43.9486 -1190.66 GPRESSAVG: 2733900 682.444 -94.7809 -11.6056 -76.6881 582.236 39.7341 -7.75205 48.6958 -1194.84 ENERGY: 2733900 6397.2807 12200.9364 4973.7991 229.9844 -113518.2848 1310.0007 0.8465 0.0000 35339.6194 -53065.8176 309.6238 -88405.4369 -52880.4925 309.0746 -12365.7688 14.3854 455489.6079 24.5498 23.2817 SMD 2734000 -22.0778 -4.88321 -22.2519 0 -0 20.141 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2734000 -11518.2 -142.31 -161.087 -142.31 -11558.6 -18.1378 -160.33 -32.8587 -13177.2 GPRESSURE: 2734000 738.009 164.839 -6.78556 74.1251 617.135 11.4329 -307.29 93.2079 -1206.38 PRESSAVG: 2734000 817.298 -91.0605 76.9638 -91.0605 593.085 1.48384 81.5305 -9.30958 -1425.63 GPRESSAVG: 2734000 808.502 -89.2814 79.3779 -100.147 597.45 11.9824 88.6587 -6.43162 -1421.71 TIMING: 2734000 CPU: 63602.7, 0.0232007/step Wall: 63602.7, 0.0232007/step, 21.0482 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2734000 6282.2423 12391.0606 4976.7454 245.6770 -112894.6170 1097.9545 1.1850 0.0000 34866.7135 -53033.0388 305.4805 -87899.7523 -52852.9936 308.1657 -12084.6773 49.5888 456639.7741 -5.0832 -5.2530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2734000 WRITING COORDINATES TO DCD FILE AT STEP 2734000 WRITING COORDINATES TO RESTART FILE AT STEP 2734000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2734000 FINISHED WRITING RESTART VELOCITIES SMD 2734100 -21.7268 -4.85856 -22.5824 0 -0 43.0333 PRESSURE: 2734100 -11807.4 -510.027 -106.156 -510.027 -11658.4 -197.768 -122.928 -205.815 -13087.5 GPRESSURE: 2734100 751.741 -324.847 -103.729 -328.937 533.601 1.02354 -75.2373 -16.9536 -961.232 PRESSAVG: 2734100 654.903 -122.981 49.4061 -122.981 489.704 -78.8869 42.5094 -89.6124 -1209.63 GPRESSAVG: 2734100 666.823 -116.209 43.8722 -130.452 483.988 -82.2528 45.5609 -95.5615 -1214.75 ENERGY: 2734100 6312.4527 12223.7755 4997.5907 253.3676 -113174.0768 1094.3650 0.9237 0.0000 35226.9691 -53064.6325 308.6368 -88291.6015 -52880.4614 308.4859 -12184.4605 108.0369 455427.5680 -21.6741 -21.3123 SMD 2734200 -21.5034 -4.65079 -22.8858 0 -0 64.0476 PRESSURE: 2734200 -12029.1 -333.858 -42.0577 -333.858 -11838.3 -167.119 -51.5058 -175.03 -13969.5 GPRESSURE: 2734200 324.81 -106.577 -191.567 -181.02 361.137 -135.972 -26.7447 56.8913 -1676.12 PRESSAVG: 2734200 714.813 -213.444 70.4806 -213.444 493.673 -119.981 58.6056 -127.565 -1146.92 GPRESSAVG: 2734200 707.465 -214.209 74.0594 -202.737 496.089 -111.832 55.6117 -123.55 -1148.35 ENERGY: 2734200 6431.9798 12122.0636 4962.3275 239.2177 -112777.9859 930.3819 0.4760 0.0000 35005.0679 -53086.4715 306.6926 -88091.5394 -52901.6356 308.2570 -12612.3163 -330.0586 456581.6491 20.5220 18.4028 SMD 2734300 -21.7762 -4.61534 -22.7069 0 -0 51.5493 PRESSURE: 2734300 -10865.8 -439.901 -128.491 -439.901 -11063.9 210.992 -145.612 213.756 -13021.5 GPRESSURE: 2734300 1177.8 -418.373 -162.709 -354.191 1132.95 109.584 -93.2956 227.071 -790.283 PRESSAVG: 2734300 788.174 -167.683 37.3966 -167.683 529.79 -95.0742 23.4913 -95.5555 -1384.97 GPRESSAVG: 2734300 786.371 -175.58 37.524 -176.987 518.083 -110.705 19.7205 -80.7369 -1378.41 ENERGY: 2734300 6225.0641 12158.6316 5051.9424 266.6950 -113446.8042 1359.5929 0.7452 0.0000 35268.0532 -53116.0797 308.9967 -88384.1330 -52924.9701 307.4946 -11650.3717 506.8236 455745.5845 -22.3369 -24.6525 SMD 2734400 -22.359 -4.4788 -22.8569 0 -0 61.9021 PRESSURE: 2734400 -11535.8 -480.669 -157.624 -480.669 -11380.5 23.9811 -174.61 22.9492 -13063.1 GPRESSURE: 2734400 844.655 -371.127 -167.407 -369.158 727.635 60.7688 -26.954 7.66478 -1058.46 PRESSAVG: 2734400 712.572 -203.961 20.5393 -203.961 603.531 47.8811 1.96378 49.3473 -1373.38 GPRESSAVG: 2734400 710.921 -186.561 24.014 -200.544 610.099 50.4518 1.51814 36.5149 -1376.83 ENERGY: 2734400 6331.1199 12286.9533 5033.8403 217.0009 -113139.8920 1101.3330 1.0600 0.0000 34964.2922 -53204.2923 306.3354 -88168.5845 -53019.9771 307.8209 -11993.1536 171.2758 455884.9981 -19.0927 -18.6043 SMD 2734500 -23.2625 -4.24471 -23.018 0 -0 73.022 PRESSURE: 2734500 -11074.9 -70.1124 164.25 -70.1124 -11112.5 -278.778 148.649 -287.574 -13713 GPRESSURE: 2734500 1022.58 84.4603 97.3153 -1.59616 637.392 -10.2042 -21.2773 -366.127 -1343.89 PRESSAVG: 2734500 695.452 -183.733 28.0766 -183.733 515.133 -17.1273 12.6152 -21.0114 -1218.52 GPRESSAVG: 2734500 696.024 -191.879 20.942 -182.569 523.323 -16.1985 21.5028 -13.038 -1220.5 ENERGY: 2734500 6284.2282 12161.6583 5014.6385 253.7119 -113207.0588 1192.5829 1.2882 0.0000 35048.6245 -53250.3263 307.0743 -88298.9508 -53077.0233 307.9778 -11966.8081 105.3602 456169.9891 -2.6467 -0.3849 SMD 2734600 -23.5467 -4.0663 -22.8926 0 -0 64.2381 PRESSURE: 2734600 -11306.1 -286.055 190.946 -286.055 -11511.2 -300.361 175.281 -318.973 -13822.3 GPRESSURE: 2734600 715.07 -54.1743 90.6219 -98.6395 515.651 -210.252 172.19 -103.691 -1566.54 PRESSAVG: 2734600 749.676 -159.402 98.9973 -159.402 612.426 -40.6985 81.171 -55.4465 -1359.69 GPRESSAVG: 2734600 750.695 -156.233 107.543 -157.471 607.028 -34.595 68.4579 -65.3873 -1357.14 ENERGY: 2734600 6321.7217 12184.5699 5007.4486 235.1386 -113195.2703 1052.9710 1.8367 0.0000 35124.9583 -53266.6255 307.7430 -88391.5838 -53080.3039 307.3724 -12213.1857 -111.9390 457081.4621 0.8039 0.1941 SMD 2734700 -23.0886 -3.98114 -22.7398 0 -0 53.551 PRESSURE: 2734700 -11346.4 -218.601 191.558 -218.601 -11852.6 -438.346 176.363 -450.549 -13804.4 GPRESSURE: 2734700 560.884 -11.6615 320.545 -181.289 582.311 -183.201 379.004 -308.319 -1657.34 PRESSAVG: 2734700 662.858 -66.5667 26.0725 -66.5667 627.556 -33.9404 10.3006 -50.9034 -1358.49 GPRESSAVG: 2734700 666.683 -69.5107 15.9436 -62.6567 631.944 -43.2396 14.2583 -48.5195 -1357.73 ENERGY: 2734700 6303.2362 12218.0895 4990.3905 256.1878 -113366.7054 1115.2520 2.0886 0.0000 35136.0941 -53345.3666 307.8406 -88481.4608 -53164.1197 308.0798 -12334.4446 -171.3807 456151.2722 -22.6926 -19.7021 SMD 2734800 -22.3022 -3.87954 -22.6551 0 -0 47.5981 PRESSURE: 2734800 -11464.5 -78.7853 86.5292 -78.7853 -11157.8 -424.285 75.3934 -432.474 -13607.8 GPRESSURE: 2734800 828.592 -105.42 177.144 -171.112 639.36 -298.798 67.3443 -368.333 -1437.68 PRESSAVG: 2734800 617.18 -51.3544 7.67692 -51.3544 649.878 -135.761 -6.79725 -150.014 -1266.2 GPRESSAVG: 2734800 620.748 -58.8851 13.3269 -54.9865 642.545 -131.64 -10.8634 -153.55 -1271.32 ENERGY: 2734800 6358.6865 12211.2390 4996.7978 259.2917 -113256.3438 1153.7192 0.8651 0.0000 34946.6630 -53329.0816 306.1809 -88275.7446 -53145.2935 307.8908 -12076.7038 10.0914 456626.5002 0.2867 -2.6756 SMD 2734900 -21.8831 -4.12009 -22.3254 0 -0 24.6252 PRESSURE: 2734900 -11023.4 -60.0319 205.811 -60.0319 -11378.7 -212.735 203.325 -214.657 -13515.6 GPRESSURE: 2734900 1040.09 -89.282 -55.1809 -30.1614 588.218 -102.975 86.534 -312.226 -1237.43 PRESSAVG: 2734900 643.429 -81.2304 21.8478 -81.2304 542.623 -58.1926 14.7626 -63.2512 -1246.7 GPRESSAVG: 2734900 644.994 -77.6583 15.9133 -78.5441 548.416 -61.1139 22.5872 -68.973 -1250.06 ENERGY: 2734900 6331.1047 12323.0346 5004.0215 255.1615 -113529.8714 1242.1664 0.6759 0.0000 35145.4902 -53228.2167 307.9229 -88373.7069 -53045.7044 307.9573 -11972.5673 130.2949 456081.4430 -20.2158 -18.8843 SMD 2735000 -21.9445 -4.36186 -22.121 0 -0 10.3508 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2735000 -11442.5 -209.979 205.424 -209.979 -11537.4 114.313 208.192 119.661 -13604.6 GPRESSURE: 2735000 406.505 53.7728 47.3727 -79.2363 603.83 186.18 90.2095 13.0576 -1338.59 PRESSAVG: 2735000 728.822 -94.517 189.219 -94.517 594.191 -36.0726 191.335 -33.6133 -1332.34 GPRESSAVG: 2735000 729.559 -90.2154 186.398 -98.5801 603.844 -36.8327 187.2 -21.5988 -1325.88 TIMING: 2735000 CPU: 63625.9, 0.0232116/step Wall: 63625.9, 0.0232116/step, 21.0517 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2735000 6356.8649 12211.2293 4972.6740 249.7784 -113144.4649 962.1911 0.4782 0.0000 35158.5926 -53232.6562 308.0377 -88391.2489 -53049.0792 307.7273 -12194.8140 -109.4190 456526.7963 -3.1106 2.5077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2735000 WRITING COORDINATES TO DCD FILE AT STEP 2735000 WRITING COORDINATES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART VELOCITIES SMD 2735100 -21.7098 -4.31033 -22.3633 0 -0 27.12 PRESSURE: 2735100 -11861.7 -302.39 307.425 -302.39 -12291.8 -150.792 316.036 -151.396 -13574.5 GPRESSURE: 2735100 275.56 -136.412 183.528 128.37 226.263 -211.779 267.544 -93.7428 -1628.33 PRESSAVG: 2735100 613.591 -59.1574 122.555 -59.1574 681.771 -38.8538 125.084 -35.2688 -1201.34 GPRESSAVG: 2735100 612.039 -65.4214 128.66 -49.4792 670.535 -32.5527 124.833 -44.3455 -1198.72 ENERGY: 2735100 6352.4751 12188.4614 4987.3753 265.6499 -113475.1066 1179.0573 1.1502 0.0000 35222.3509 -53278.5865 308.5963 -88500.9374 -53094.0934 308.5793 -12576.0106 -375.5024 455199.8385 31.3418 27.9498 SMD 2735200 -21.7019 -4.26259 -22.3776 0 -0 28.042 PRESSURE: 2735200 -11292.7 12.6926 -324.442 12.6926 -11538.3 276.723 -321.784 278.625 -12915.1 GPRESSURE: 2735200 1107.72 69.3132 -214.884 178.709 1024.5 262.683 -169.665 150.943 -914.488 PRESSAVG: 2735200 741.968 -58.9594 76.3747 -58.9594 692.682 -14.3923 79.322 -13.7651 -1390.12 GPRESSAVG: 2735200 746.816 -58.3087 78.38 -66.6649 691.101 -14.516 83.1559 -22.2736 -1394.5 ENERGY: 2735200 6244.2050 12147.8048 4997.6801 256.6240 -113428.0033 1393.6475 0.8991 0.0000 35159.5514 -53227.5913 308.0461 -88387.1428 -53041.2177 308.5648 -11915.3593 405.9099 455762.4492 14.8430 14.4735 SMD 2735300 -21.8259 -4.38787 -22.5402 0 -0 39.2721 PRESSURE: 2735300 -11890.5 -120.939 -205.83 -120.939 -11059.9 134.296 -205.535 132.512 -13564.5 GPRESSURE: 2735300 420.445 -150.754 -150.917 -76.9074 1035.84 -58.519 -101.272 90.7576 -1329.76 PRESSAVG: 2735300 635.787 -119.415 5.6818 -119.415 662.63 16.5714 8.63512 14.8379 -1315.99 GPRESSAVG: 2735300 637.007 -117.981 11.2373 -110.037 663.617 22.3505 3.89146 25.3952 -1317.99 ENERGY: 2735300 6301.4216 12135.8491 5004.9033 240.0130 -113355.3649 1389.8206 0.2017 0.0000 35069.2731 -53213.8825 307.2552 -88283.1556 -53032.8110 307.8075 -12171.6356 42.1762 456267.1034 -5.8572 -5.7876 SMD 2735400 -22.1392 -4.59324 -23.0597 0 -0 75.2911 PRESSURE: 2735400 -11895.7 -294.349 -456.108 -294.349 -11215.9 -18.6282 -454.421 -14.0337 -13747.2 GPRESSURE: 2735400 221.091 -108.993 -312.545 -117.09 446.936 -359.443 -278.456 -208.915 -1624.42 PRESSAVG: 2735400 600.402 -119.311 -43.087 -119.311 757.684 63.3967 -45.2332 64.8784 -1397.8 GPRESSAVG: 2735400 588.86 -117.817 -55.9346 -121.517 757.058 46.587 -37.591 67.318 -1391.73 ENERGY: 2735400 6335.2329 12243.2085 5029.3374 252.3712 -113371.1300 1196.7649 0.9872 0.0000 35089.3343 -53223.8935 307.4309 -88313.2278 -53042.1838 307.9271 -12286.2691 -318.7986 457499.1220 -13.2367 -15.2693 SMD 2735500 -22.4712 -4.45853 -23.6017 0 -0 112.885 PRESSURE: 2735500 -11759.5 -234.875 123.283 -234.875 -11363.1 60.9725 130.937 67.8445 -13481.9 GPRESSURE: 2735500 730.232 -56.2078 -54.1479 57.3016 605.155 -64.9098 32.8915 141.014 -1339.81 PRESSAVG: 2735500 695.717 -101.202 115.503 -101.202 577.83 74.4838 119.337 77.5601 -1228.1 GPRESSAVG: 2735500 704.414 -96.8477 121.378 -109.837 570.77 78.4596 104.38 78.2992 -1228.46 ENERGY: 2735500 6400.4861 12349.0187 5012.6296 275.2332 -113265.0061 1139.2319 1.4227 0.0000 34840.5990 -53246.3849 305.2517 -88086.9839 -53065.1093 308.0621 -12201.5010 -1.4729 457275.7141 15.1497 15.5741 SMD 2735600 -22.9102 -4.252 -23.3069 0 -0 92.3338 PRESSURE: 2735600 -11494 218.558 363.163 218.558 -11599.9 202.108 362.908 204.609 -13184.2 GPRESSURE: 2735600 576.634 158.373 174.329 -114.865 401.426 10.6824 223.692 118.787 -1179.86 PRESSAVG: 2735600 769.91 -26.7587 95.7747 -26.7587 615.52 66.02 102.563 72.0218 -1362.89 GPRESSAVG: 2735600 760.658 -23.662 103.448 -24.8919 628.608 69.2147 112.759 69.4614 -1367.96 ENERGY: 2735600 6363.4715 12182.1730 5028.7579 269.6617 -113233.1745 1141.5369 1.0796 0.0000 34972.9998 -53273.4942 306.4117 -88246.4939 -53087.3991 307.8724 -12092.6850 -67.2655 456269.3226 7.5148 7.1027 SMD 2735700 -23.6812 -3.84684 -23.0687 0 -0 75.7088 PRESSURE: 2735700 -11207.2 9.65728 310.822 9.65728 -11387.8 -220.732 297.037 -208.344 -12899.6 GPRESSURE: 2735700 990.945 -220.716 209.969 -243.779 1161.61 -268.024 45.0428 10.6621 -641.53 PRESSAVG: 2735700 614.597 2.65157 161.424 2.65157 458.8 60.8449 153.751 67.8042 -1192.5 GPRESSAVG: 2735700 622.309 5.63906 163.238 -3.07996 460.127 70.2778 156.609 61.5013 -1200.22 ENERGY: 2735700 6276.7080 12087.0088 4971.4762 238.7300 -113569.7999 1412.1513 2.1551 0.0000 35238.5969 -53342.9736 308.7387 -88581.5705 -53157.0871 307.1152 -11831.5609 503.6762 455792.2420 -39.7014 -39.2600 SMD 2735800 -23.8358 -3.55323 -23.2988 0 -0 91.6298 PRESSURE: 2735800 -12314.5 -12.2727 206.849 -12.2727 -12183.2 -117.887 205.692 -116.166 -14112.3 GPRESSURE: 2735800 95.5615 6.4834 94.3903 -174.113 -90.2543 -20.1588 32.2654 153.002 -1919.32 PRESSAVG: 2735800 735.239 -43.586 110.324 -43.586 659.213 74.4182 101.403 84.1806 -1200.51 GPRESSAVG: 2735800 730.345 -54.8798 106.754 -42.3855 655.484 65.5919 94.1426 97.6785 -1186.83 ENERGY: 2735800 6298.2307 12309.9597 4957.9259 261.8007 -113264.2836 1047.5825 1.5054 0.0000 35054.5860 -53332.6928 307.1265 -88387.2787 -53143.6662 308.3305 -12870.0093 -638.0030 457840.0935 64.6482 66.3332 SMD 2735900 -23.2469 -4.11704 -22.9208 0 -0 65.2951 PRESSURE: 2735900 -11259.8 -47.0123 223.187 -47.0123 -11267.8 -100.192 221.787 -94.027 -13143.8 GPRESSURE: 2735900 1211.01 9.42133 27.8943 -11.6669 714.193 -9.516 180.294 -216.937 -958.812 PRESSAVG: 2735900 638.531 -164.398 205.782 -164.398 570.181 62.7475 201.302 67.5147 -1243.66 GPRESSAVG: 2735900 638.475 -160.333 201.732 -159.193 562.972 63.7177 213.216 60.0263 -1242.31 ENERGY: 2735900 6244.4647 12225.8084 4948.7121 251.5629 -113590.5125 1352.7735 1.3900 0.0000 35180.8721 -53384.9287 308.2329 -88565.8008 -53202.4969 308.6271 -11890.5004 322.1316 455868.7040 -11.6492 -13.6208 SMD 2736000 -22.6897 -4.49477 -22.7195 0 -0 51.2439 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2736000 -11655.5 105.901 -95.817 105.901 -11636.5 63.9733 -102.311 70.4114 -13267.9 GPRESSURE: 2736000 633.194 120.379 -49.6963 -47.7004 320.394 109.319 -215.715 56.4865 -1308.09 PRESSAVG: 2736000 705.035 -53.6821 273.353 -53.6821 459.643 14.2618 270.218 20.5894 -1110.14 GPRESSAVG: 2736000 699.117 -51.2183 270.929 -53.822 468.707 23.7923 263.807 19.7804 -1115.06 TIMING: 2736000 CPU: 63649.1, 0.0231366/step Wall: 63649.1, 0.0231366/step, 20.9772 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2736000 6326.9494 12201.9052 4979.1753 233.0626 -113314.9977 1029.6025 2.5260 0.0000 35102.7831 -53438.9936 307.5488 -88541.7766 -53257.2125 307.3939 -12186.6337 -118.1657 456435.3910 18.1781 17.5889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2736000 WRITING COORDINATES TO DCD FILE AT STEP 2736000 WRITING COORDINATES TO RESTART FILE AT STEP 2736000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2736000 FINISHED WRITING RESTART VELOCITIES SMD 2736100 -21.8807 -4.39481 -22.6374 0 -0 45.4654 PRESSURE: 2736100 -11952.6 -289.702 192.244 -289.702 -11309.4 259.37 183.861 268.125 -13380.5 GPRESSURE: 2736100 233.05 -127.313 201.918 -253.921 746.713 93.9451 185.948 219.036 -1341.91 PRESSAVG: 2736100 714.189 -107.949 202.971 -107.949 507.626 129.979 197.452 135.801 -1243.37 GPRESSAVG: 2736100 713.157 -110.656 215.57 -104.356 515.212 123.812 186.02 141.129 -1237.09 ENERGY: 2736100 6312.5331 12318.7484 4975.9076 244.4298 -113623.8179 1376.3517 0.8572 0.0000 34969.5255 -53425.4645 306.3812 -88394.9900 -53246.5369 307.9504 -12214.1757 -120.7158 456676.6450 -7.1852 -2.9066 SMD 2736200 -21.5886 -3.99976 -22.6297 0 -0 44.8649 PRESSURE: 2736200 -11131.3 -87.934 365.036 -87.934 -11413.1 297.035 355.172 293.066 -12966.7 GPRESSURE: 2736200 999.946 -32.2378 220.882 -44.7532 601.867 374.495 405.846 110.074 -1071.37 PRESSAVG: 2736200 656.788 -2.51385 222.773 -2.51385 566.682 111.181 213.545 111.477 -1245.88 GPRESSAVG: 2736200 659.405 -0.696857 218.181 -2.7677 555.007 111.109 222.591 110.971 -1249.55 ENERGY: 2736200 6402.3389 12071.7427 5025.5135 235.4167 -113286.6048 1274.3940 1.5613 0.0000 34777.4204 -53498.2174 304.6981 -88275.6378 -53317.9551 307.3456 -11837.0223 176.8140 457509.1440 -7.4698 -11.7127 LDB: ============= START OF LOAD BALANCING ============== 63698.1 LDB: ============== END OF LOAD BALANCING =============== 63698.1 SMD 2736300 -21.5445 -4.19446 -22.6812 0 -0 48.3717 PRESSURE: 2736300 -11806.4 73.4792 76.6281 73.4792 -12400.5 357.184 63.8737 354.498 -13209.5 GPRESSURE: 2736300 577.976 40.4048 187.993 -73.581 87.1241 104.776 57.8552 329.234 -1419.15 PRESSAVG: 2736300 638.533 -45.5487 101.591 -45.5487 465.55 115.25 89.2119 113.416 -1130.97 GPRESSAVG: 2736300 647.592 -43.2934 99.4026 -42.5307 470.142 111.252 94.3411 121.543 -1135.25 ENERGY: 2736300 6353.0058 12098.7598 4924.8386 253.2428 -113403.1800 1163.1746 1.3042 0.0000 35095.7103 -53513.1438 307.4868 -88608.8541 -53326.2357 307.0670 -12472.1475 -251.3498 457229.9002 -8.9609 -5.8373 LDB: ============= START OF LOAD BALANCING ============== 63700.4 LDB: TIME 63700.4 LOAD: AVG 1.54453 MAX 1.59538 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25859 LDB: TIME 63700.4 LOAD: AVG 1.54453 MAX 1.59538 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25859 LDB: ============== END OF LOAD BALANCING =============== 63700.4 SMD 2736400 -21.2518 -4.29466 -22.9886 0 -0 69.6562 PRESSURE: 2736400 -11414.3 -351.168 -247.613 -351.168 -12460.8 285.571 -260.469 284.751 -13061.7 GPRESSURE: 2736400 909.227 -316.389 -253.606 -178.579 104.034 118.06 -12.8222 170.637 -755.283 PRESSAVG: 2736400 653.532 -20.3567 1.5038 -20.3567 487.514 82.8994 -11.8336 78.9957 -1106.83 GPRESSAVG: 2736400 659.172 -15.2901 -0.250441 -34.7718 479.923 82.6287 -14.1093 71.9877 -1103.29 ENERGY: 2736400 6365.1841 12138.7389 4980.6638 259.7269 -114017.7376 1593.5552 0.8257 0.0000 35141.2883 -53537.7548 307.8861 -88679.0431 -53358.8377 307.8198 -12312.2680 85.9928 456198.4279 11.4045 11.9338 SMD 2736500 -21.0929 -4.68671 -22.8654 0 -0 61.0334 PRESSURE: 2736500 -11638.4 -178.917 224.98 -178.917 -12065.1 441.284 224.489 440.581 -13521.8 GPRESSURE: 2736500 609.237 -84.2236 225.38 36.3068 405.323 320.3 275.203 193.061 -1397.57 PRESSAVG: 2736500 640.519 -68.3896 56.7212 -68.3896 471.592 122.722 48.4899 122.428 -1185.74 GPRESSAVG: 2736500 630.722 -81.8033 56.0126 -61.3772 464.237 128.278 44.404 117.007 -1183.22 ENERGY: 2736500 6297.0142 12236.0630 4995.8780 248.4776 -113428.9380 1215.8058 0.6648 0.0000 34882.1480 -53552.8865 305.6157 -88435.0345 -53366.1487 307.3516 -12408.4293 -127.6699 457504.0004 -24.5446 -29.4208 SMD 2736600 -20.842 -4.82903 -22.6863 0 -0 48.5153 PRESSURE: 2736600 -11605.7 132.391 402.943 132.391 -11984.2 197.149 395.137 199.867 -13417.6 GPRESSURE: 2736600 804.418 -139.399 271.233 -99.2936 526.325 33.8408 243.215 149.96 -1355.3 PRESSAVG: 2736600 836.602 -4.46365 196.449 -4.46365 504.774 68.2818 191.091 69.0803 -1348.73 GPRESSAVG: 2736600 832.814 0.0724226 206.699 -6.64249 513.824 66.8759 193.289 74.3753 -1355.73 ENERGY: 2736600 6422.8159 12233.6227 5025.6992 258.9810 -113520.6506 1273.8825 0.9833 0.0000 34868.0884 -53436.5775 305.4925 -88304.6659 -53260.3113 306.3654 -12335.7996 -8.1859 456384.6183 -2.4512 -3.0297 SMD 2736700 -20.6466 -4.49696 -22.6117 0 -0 43.2671 PRESSURE: 2736700 -11645.9 -113.569 332.287 -113.569 -12441.5 -144.099 315.427 -130.826 -13163.9 GPRESSURE: 2736700 699.732 -110.303 190.22 -40.907 -286.613 -238.968 184.561 -81.8205 -1258.37 PRESSAVG: 2736700 877.017 -32.8708 149.979 -32.8708 374.751 100.341 136.931 106.713 -1242.82 GPRESSAVG: 2736700 883.207 -32.6121 136.671 -27.1956 364.082 92.983 139.177 110.882 -1240.6 ENERGY: 2736700 6477.7911 12121.7102 4954.9191 249.0733 -113398.9884 1124.4854 1.7324 0.0000 35125.3450 -53343.9318 307.7464 -88469.2768 -53167.1133 307.9704 -12417.1043 -281.7510 455189.9691 2.9819 2.2298 SMD 2736800 -20.6203 -4.04925 -23.1308 0 -0 79.2595 PRESSURE: 2736800 -10843.1 -53.368 654.352 -53.368 -11598.7 -107.578 638.72 -104.017 -13060 GPRESSURE: 2736800 1317.76 15.0038 322.951 34.4175 308.262 -147.877 298.282 64.9614 -1099.69 PRESSAVG: 2736800 849.94 -27.6064 178.922 -27.6064 373.83 83.6586 160.898 91.9866 -1225.09 GPRESSAVG: 2736800 850.818 -28.3355 179.432 -29.1766 381.778 88.2673 158.421 94.2968 -1221.98 ENERGY: 2736800 6389.9021 12139.8108 5052.7419 247.5231 -113316.9339 1202.2377 0.5141 0.0000 34997.3880 -53286.8161 306.6253 -88284.2042 -53109.5815 308.4820 -11833.9359 175.4446 456075.0152 -0.4408 3.5401 SMD 2736900 -20.638 -4.57716 -23.134 0 -0 79.4169 PRESSURE: 2736900 -11292.5 -279.789 207.187 -279.789 -11347 420.958 192.292 422.5 -13205.9 GPRESSURE: 2736900 858.94 -66.6496 70.033 4.56825 665.606 356.466 88.7402 350.892 -1196.49 PRESSAVG: 2736900 849.365 7.23221 173.603 7.23221 438.006 11.9367 157.753 13.5601 -1313.11 GPRESSAVG: 2736900 835.713 5.09732 177.004 14.3559 444.117 6.45046 154.403 10.2321 -1312.44 ENERGY: 2736900 6314.6845 12184.6247 4956.6134 257.1465 -113418.2325 1153.3868 0.4308 0.0000 35232.8407 -53318.5051 308.6882 -88551.3458 -53131.5716 307.8271 -11948.4947 109.3524 455426.3183 -8.5790 -10.8692 SMD 2737000 -20.9047 -4.82636 -23.4161 0 -0 98.9453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2737000 -10804.1 -79.6908 403.397 -79.6908 -11398.4 -141.876 376.951 -142.455 -12871 GPRESSURE: 2737000 1207.34 162.43 180.27 65.6987 805.529 36.3452 290.413 15.7145 -1009.9 PRESSAVG: 2737000 746.879 -7.281 162.053 -7.281 467.663 85.9927 144.464 85.8033 -1231.7 GPRESSAVG: 2737000 749.378 5.93376 167.084 -21.6449 463.523 94.6113 150.281 85.7225 -1225.42 TIMING: 2737000 CPU: 63672.1, 0.0230906/step Wall: 63672.1, 0.0230906/step, 20.929 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2737000 6290.1989 12155.0758 4979.7382 246.5012 -113701.1115 1411.4080 1.8015 0.0000 35186.5994 -53429.7885 308.2831 -88616.3879 -53241.1433 307.5914 -11691.1979 334.3236 455097.2781 -5.7189 -4.1748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2737000 WRITING COORDINATES TO DCD FILE AT STEP 2737000 WRITING COORDINATES TO RESTART FILE AT STEP 2737000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2737000 FINISHED WRITING RESTART VELOCITIES SMD 2737100 -20.7504 -4.30825 -23.3908 0 -0 97.1198 PRESSURE: 2737100 -11819.2 -82.1279 92.0419 -82.1279 -12019.5 147.832 56.5377 140.693 -13915 GPRESSURE: 2737100 365.108 -190.274 -56.8875 -177.954 297.611 17.6226 168.287 -61.0605 -1661.78 PRESSAVG: 2737100 721.216 55.987 103.683 55.987 574.094 10.1346 70.1174 8.506 -1312.76 GPRESSAVG: 2737100 731.319 34.3386 104.693 54.141 571.464 5.59504 75.1518 -2.72678 -1317.15 ENERGY: 2737100 6337.4726 12128.0102 5002.6654 259.5313 -113745.1036 1351.4196 3.3811 0.0000 35220.8990 -53441.7245 308.5836 -88662.6235 -53257.1962 308.2712 -12584.5621 -333.0190 455256.1978 -5.8157 -4.7876 SMD 2737200 -20.9726 -4.48962 -23.6356 0 -0 114.057 PRESSURE: 2737200 -11514.2 -120.339 138.224 -120.339 -11821.7 -111.257 101.485 -113.024 -13533.9 GPRESSURE: 2737200 891.285 -15.9719 88.3328 -53.8115 456.375 28.5207 138.917 -203.598 -1042.88 PRESSAVG: 2737200 744.661 6.64642 77.7708 6.64642 562.376 46.9405 42.796 42.411 -1293.85 GPRESSAVG: 2737200 740.161 14.8494 68.7898 -0.342855 565.085 46.9254 40.5728 53.04 -1289.07 ENERGY: 2737200 6340.1633 12168.5732 4988.6386 246.4191 -113560.8215 1181.2185 3.0303 0.0000 35122.7727 -53510.0058 307.7239 -88632.7785 -53323.8308 307.6877 -12289.9355 101.5930 456449.7747 4.3960 5.3919 SMD 2737300 -21.6626 -4.76975 -23.9336 0 -0 134.695 PRESSURE: 2737300 -11769.4 -582.395 -33.7209 -582.395 -12017.8 69.0741 -65.5409 64.8739 -13415.9 GPRESSURE: 2737300 627.938 -290.073 -92.6904 -240.535 319.598 202.615 -30.3283 117.728 -1178.88 PRESSAVG: 2737300 704.574 -55.5436 51.9691 -55.5436 434.32 -3.80659 14.8499 -7.76168 -1144.11 GPRESSAVG: 2737300 710.992 -56.7668 54.3924 -34.7761 433.504 -7.47347 16.2291 -1.01412 -1145.65 ENERGY: 2737300 6353.2392 12155.0248 4966.2703 241.3314 -113464.6546 1169.5564 2.2440 0.0000 35013.0825 -53563.9060 306.7629 -88576.9885 -53374.5419 307.1762 -12401.0335 -77.1130 456326.5628 -1.7386 -0.3841 SMD 2737400 -22.0338 -4.92306 -24.1115 0 -0 146.981 PRESSURE: 2737400 -12241.6 52.2531 -50.2502 52.2531 -12137 -51.8568 -72.1794 -56.4776 -13368.8 GPRESSURE: 2737400 302.687 65.6774 -88.1578 92.3438 228.786 -64.2456 -24.9541 199.755 -1430.48 PRESSAVG: 2737400 732.626 -151.983 27.4877 -151.983 472.529 61.2288 -2.01509 57.8213 -1173.05 GPRESSAVG: 2737400 723.373 -133.374 30.9172 -164.855 475.718 67.3417 -8.97837 44.943 -1176.84 ENERGY: 2737400 6340.6660 12250.5049 4974.4234 263.2915 -113473.6674 1140.1217 2.7679 0.0000 34938.9977 -53562.8944 306.1138 -88501.8921 -53384.3686 306.9689 -12582.4487 -299.6684 456091.2872 10.7015 7.4184 SMD 2737500 -21.837 -4.46611 -24.1141 0 -0 147.094 PRESSURE: 2737500 -11321.8 101.186 137.164 101.186 -11967.1 118.149 115.039 115.666 -13494 GPRESSURE: 2737500 790.221 -9.41415 166.936 -120.979 700.722 333.292 -7.71468 316.135 -1395.45 PRESSAVG: 2737500 666.621 -42.1202 54.5695 -42.1202 533.755 19.7441 29.3711 15.1642 -1289.83 GPRESSAVG: 2737500 673.493 -57.3462 48.0244 -35.2258 536.318 16.2506 44.4236 10.5953 -1295.31 ENERGY: 2737500 6393.2964 12207.5070 4950.9006 242.6594 -113565.5764 1078.1041 3.7802 0.0000 35161.2657 -53528.0631 308.0611 -88689.3287 -53343.1243 307.4648 -12260.9865 31.8299 455094.0906 -29.8166 -28.5001 SMD 2737600 -21.6474 -4.66595 -23.8792 0 -0 130.705 PRESSURE: 2737600 -11676.3 118.753 -5.01993 118.753 -11778.2 56.7543 -25.7735 52.6439 -13556.5 GPRESSURE: 2737600 529.036 13.0385 -131.895 156.429 244.602 52.933 -54.3604 184.893 -1503.42 PRESSAVG: 2737600 781.612 6.72911 122.65 6.72911 563.452 258.841 101.391 254.651 -1309.31 GPRESSAVG: 2737600 778.283 11.2923 118.591 3.4861 557.929 261.99 83.6742 268.858 -1304.14 ENERGY: 2737600 6341.3650 12206.8881 4968.4640 248.0369 -113331.2052 1036.2942 2.5846 0.0000 35045.0721 -53482.5001 307.0431 -88527.5723 -53305.0645 307.5793 -12337.0035 -243.2601 455675.6940 11.9172 10.6892 SMD 2737700 -22.0939 -4.66381 -23.9052 0 -0 132.442 PRESSURE: 2737700 -11690.1 -236.441 267.281 -236.441 -11735.7 -128.3 247.723 -136.235 -13349.8 GPRESSURE: 2737700 708.436 -100.795 252.128 -231.896 134.922 -204.451 63.5664 -321.062 -1309.35 PRESSAVG: 2737700 757.86 -24.5786 90.9521 -24.5786 548.042 6.41351 71.6123 0.524977 -1309.27 GPRESSAVG: 2737700 762.332 -19.9853 105.294 -13.7807 547.909 9.86637 63.7469 1.6179 -1312.08 ENERGY: 2737700 6412.0519 12263.9233 5045.6029 283.9640 -113451.6466 1037.9984 2.0098 0.0000 34915.6834 -53490.4130 305.9095 -88406.0964 -53308.8131 307.8756 -12258.5294 -155.3307 455031.2617 -1.1239 -0.6138 SMD 2737800 -22.2784 -4.50463 -24.3155 0 -0 160.88 PRESSURE: 2737800 -11496.5 -281.539 70.7172 -281.539 -10792.7 336.655 56.1374 330.193 -13063.7 GPRESSURE: 2737800 1233.38 -394.511 123.313 -331.403 1326.92 174.796 -114.959 220.239 -870.185 PRESSAVG: 2737800 777.864 -35.4476 48.8806 -35.4476 545.974 94.3552 34.3413 85.305 -1310.27 GPRESSAVG: 2737800 775.898 -39.7738 41.5797 -49.4377 549.255 92.1133 43.973 77.9353 -1310.41 ENERGY: 2737800 6315.7315 12096.5340 4978.3422 246.2510 -113555.2926 1315.1042 1.6300 0.0000 35037.8616 -53563.8380 306.9800 -88601.6996 -53378.1603 307.2137 -11784.2913 563.3721 455142.4363 4.5211 4.9148 SMD 2737900 -22.2474 -4.95114 -24.2854 0 -0 158.719 PRESSURE: 2737900 -11530.2 -162.381 -570.545 -162.381 -11941.4 143.707 -592.026 139.142 -13379.4 GPRESSURE: 2737900 978.833 25.5847 -322.559 -165.675 458.778 65.9165 -456.599 49.3541 -1126.01 PRESSAVG: 2737900 739.425 -7.34784 70.5714 -7.34784 487.703 88.1669 53.1189 82.9228 -1321.82 GPRESSAVG: 2737900 736.971 -9.52274 84.3726 7.31977 489.749 93.7791 51.5759 79.846 -1316.26 ENERGY: 2737900 6341.7575 12363.5444 4999.6373 244.7445 -113553.0250 1228.5206 1.7942 0.0000 34987.4615 -53385.5650 306.5384 -88373.0265 -53200.4153 307.4930 -12283.6568 103.8685 455831.0381 -31.5653 -29.8462 SMD 2738000 -22.3332 -4.84696 -24.1105 0 -0 146.498 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2738000 -11400.1 109.255 -155.859 109.255 -11858.6 363.709 -167.851 351.963 -13424 GPRESSURE: 2738000 787.519 210.498 -187.808 356.438 484.692 351.777 -58.6917 426.133 -1387.6 PRESSAVG: 2738000 802.054 -78.0259 27.061 -78.0259 499.787 88.4517 13.1617 83.0988 -1347.24 GPRESSAVG: 2738000 798.183 -66.1625 16.4098 -82.2928 497.029 74.0595 21.9501 92.2275 -1350.38 TIMING: 2738000 CPU: 63695.2, 0.0230384/step Wall: 63695.2, 0.0230384/step, 20.8753 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2738000 6376.3351 12134.2151 4960.2046 228.8732 -113186.9418 1056.7213 1.2999 0.0000 35072.5240 -53356.7685 307.2836 -88429.2925 -53179.4477 307.9294 -12227.5605 -38.4634 456326.0623 -15.1338 -18.3899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2738000 WRITING COORDINATES TO DCD FILE AT STEP 2738000 WRITING COORDINATES TO RESTART FILE AT STEP 2738000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2738000 FINISHED WRITING RESTART VELOCITIES SMD 2738100 -22.2481 -5.12381 -23.7016 0 -0 118.016 PRESSURE: 2738100 -11216.9 -152.661 124.298 -152.661 -11904 284.485 110.898 284.43 -13215.3 GPRESSURE: 2738100 956.307 -62.1852 299.904 -190.473 525.621 460.22 66.6111 196.572 -1255.75 PRESSAVG: 2738100 892.477 -60.0466 6.41628 -60.0466 421.699 93.6819 -4.91318 89.1407 -1329.05 GPRESSAVG: 2738100 889.174 -72.1598 8.40983 -64.9209 432.718 94.098 -14.7431 86.8286 -1333.53 ENERGY: 2738100 6306.4097 12226.6561 4964.3075 247.3008 -113815.3572 1405.5085 1.5030 0.0000 35240.3553 -53423.3163 308.7541 -88663.6716 -53239.0336 308.1861 -12112.0855 75.3938 454203.1691 -4.9568 -3.8781 SMD 2738200 -22.0996 -4.93103 -23.746 0 -0 121.03 PRESSURE: 2738200 -11397.9 134.949 -24.15 134.949 -11566 83.3525 -45.3552 93.6364 -12960.2 GPRESSURE: 2738200 809.489 129.129 -51.4083 170.921 406.072 248.778 -67.8338 200.159 -1188.8 PRESSAVG: 2738200 759.635 28.3881 44.6449 28.3881 502.873 77.7389 25.8945 83.5125 -1307.87 GPRESSAVG: 2738200 759.44 27.1935 48.4564 18.9184 494.585 91.8698 21.6932 75.5156 -1299.84 ENERGY: 2738200 6400.5562 12091.2517 4953.9005 250.5875 -113211.6199 1136.5884 2.4541 0.0000 34935.1612 -53441.1203 306.0802 -88376.2815 -53259.8522 308.1608 -11974.6926 8.9209 455458.3175 -15.1204 -15.2707 SMD 2738300 -21.933 -4.61769 -23.4971 0 -0 103.67 PRESSURE: 2738300 -12123.1 -179.493 478.301 -179.493 -11422.4 206.135 453.003 220.934 -13027.5 GPRESSURE: 2738300 174.341 -38.8056 403.172 10.0269 398.372 153.263 257.1 -21.1309 -1183.66 PRESSAVG: 2738300 631.774 -56.8142 11.328 -56.8142 566.332 57.6317 -13.1209 71.636 -1246.01 GPRESSAVG: 2738300 642.311 -48.1779 13.7856 -46.9945 559.422 37.1978 -3.87387 75.3698 -1244.77 ENERGY: 2738300 6365.0004 12230.3178 4985.1908 243.5887 -113226.2815 974.7463 3.2411 0.0000 34986.6803 -53437.5162 306.5315 -88424.1965 -53252.2863 306.6452 -12190.9878 -203.6483 455559.7348 -15.9694 -14.3463 SMD 2738400 -22.0662 -4.73319 -23.1418 0 -0 78.9138 PRESSURE: 2738400 -12306.1 329.578 273.502 329.578 -11890.4 407.176 255.179 423.04 -14140 GPRESSURE: 2738400 172.449 287.009 154.693 -11.3868 59.4789 250.923 377.865 177.706 -1886.33 PRESSAVG: 2738400 524.168 -0.76736 160.111 -0.76736 551.132 104.01 137.273 121.743 -1089.29 GPRESSAVG: 2738400 525.115 -5.80879 158.359 -3.86515 555.048 120.528 123.752 127.639 -1089.79 ENERGY: 2738400 6431.2875 12209.0869 4971.8430 228.2894 -113071.2217 792.5671 3.6344 0.0000 35088.6632 -53345.8502 307.4250 -88434.5134 -53162.6120 307.9999 -12778.8342 -551.4664 456099.7218 -4.6631 -3.2089 SMD 2738500 -21.8365 -5.01952 -22.737 0 -0 50.7196 PRESSURE: 2738500 -11685.9 -30.515 128.651 -30.515 -11393.5 -46.6968 101.918 -34.9744 -13831.7 GPRESSURE: 2738500 748.238 -11.1011 60.4869 -84.8651 702.167 -114.624 -10.8859 -298.622 -1254.36 PRESSAVG: 2738500 707.83 -69.276 82.9031 -69.276 558.268 117.307 60.167 127.643 -1264.47 GPRESSAVG: 2738500 701.753 -61.5826 87.2971 -73.4638 560.807 116.827 66.3803 120.634 -1266.06 ENERGY: 2738500 6412.8963 12222.3827 4979.9369 239.6101 -113519.0699 1205.7785 3.3416 0.0000 34996.5375 -53458.5862 306.6179 -88455.1238 -53276.7447 308.0126 -12303.7144 65.3471 455999.3821 0.5414 -1.1665 SMD 2738600 -21.86 -4.95977 -22.5788 0 -0 39.6598 PRESSURE: 2738600 -11443.6 123.95 159.243 123.95 -11721.7 -54.4146 141.084 -45.4345 -13111.2 GPRESSURE: 2738600 738.461 127.521 -153.829 -64.2634 436.366 -37.8906 237.483 -2.67192 -1063.27 PRESSAVG: 2738600 812.644 -92.6474 75.5254 -92.6474 409.659 140.241 52.1193 151.852 -1226.14 GPRESSAVG: 2738600 799.967 -93.7603 68.7745 -76.5804 409.221 140.324 51.2075 147.813 -1229.35 ENERGY: 2738600 6311.7094 12227.9883 4969.5201 256.7665 -113588.3257 1251.3636 2.4677 0.0000 35188.9362 -53379.5740 308.3036 -88568.5102 -53186.5226 307.7003 -12092.1560 37.1857 456669.8991 -1.2781 -6.7217 SMD 2738700 -21.8231 -5.31248 -22.2203 0 -0 14.6778 PRESSURE: 2738700 -11352.2 -7.76714 387.824 -7.76714 -11247.7 -305.614 376.404 -290.939 -12779.1 GPRESSURE: 2738700 963.655 -111 259.79 -64.8439 755.634 -150.891 294.788 -190.163 -569.446 PRESSAVG: 2738700 696.63 40.1954 213.036 40.1954 481.261 122.999 199.462 138.212 -1179.65 GPRESSAVG: 2738700 711.59 31.8061 208.337 32.2329 481.03 117.872 203.613 140.844 -1178.63 ENERGY: 2738700 6355.2604 12182.6205 4969.7834 259.9975 -113662.9818 1301.7864 2.9960 0.0000 35123.6575 -53466.8801 307.7316 -88590.5376 -53279.8351 307.7304 -11792.9798 383.2810 455683.8142 -0.5861 4.6646 SMD 2738800 -21.8291 -4.84317 -22.1904 0 -0 12.5368 PRESSURE: 2738800 -11410.8 -218.631 270.516 -218.631 -11278.5 -107.902 255.567 -93.4761 -13280.7 GPRESSURE: 2738800 917.749 -218.423 153.078 -205.405 570.299 88.3933 218.823 51.5519 -1004.44 PRESSAVG: 2738800 813.624 -89.3592 112.984 -89.3592 504.059 78.9172 100.49 91.5325 -1233 GPRESSAVG: 2738800 819.004 -91.8774 119.714 -87.3955 496.733 78.4372 99.7922 89.2233 -1229.66 ENERGY: 2738800 6372.3406 12048.0308 5068.8151 249.9424 -113638.3607 1303.0999 2.4062 0.0000 35099.6090 -53494.1167 307.5209 -88593.7257 -53305.2371 307.6501 -11989.9951 161.2044 456372.4402 28.2284 28.6935 SMD 2738900 -21.8382 -4.60789 -22.3762 0 -0 25.3759 PRESSURE: 2738900 -11727.4 515.066 486.889 515.066 -11646.6 -54.066 449.871 -30.3454 -13320.9 GPRESSURE: 2738900 518.478 250.995 316.219 170.085 582.49 -77.4657 303.783 148.931 -1273.92 PRESSAVG: 2738900 658.786 21.1953 143.56 21.1953 516.991 85.2294 116.719 104.126 -1276.51 GPRESSAVG: 2738900 667.339 29.0476 148.291 28.2882 522.031 90.4896 119.51 98.3085 -1281.48 ENERGY: 2738900 6349.0167 12172.5654 4952.0167 237.3902 -113565.7377 1240.6913 5.3043 0.0000 35201.0465 -53407.7066 308.4097 -88608.7531 -53224.8637 307.7734 -12231.6421 -57.6522 456131.3660 -33.5788 -30.7035 SMD 2739000 -21.7872 -4.95758 -22.7027 0 -0 47.9876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2739000 -11619.6 -128.022 -42.849 -128.022 -11502.1 16.9002 -67.2753 36.7718 -13598.5 GPRESSURE: 2739000 685.358 -172.851 -4.00896 -275.03 538.068 66.4122 -132.032 157.648 -1572.01 PRESSAVG: 2739000 790.896 -61.0431 42.8511 -61.0431 592.316 96.5202 12.9893 116.397 -1275.13 GPRESSAVG: 2739000 782.936 -60.6064 40.2989 -67.8262 593.455 103.54 16.6651 122.077 -1271.01 TIMING: 2739000 CPU: 63718.2, 0.0230608/step Wall: 63718.2, 0.0230608/step, 20.8893 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2739000 6308.6801 12145.4831 4998.4920 246.8085 -113388.8916 1189.0355 4.1646 0.0000 35061.1771 -53435.0507 307.1842 -88496.2278 -53255.7759 308.2234 -12240.0497 -116.1958 456973.5696 36.0263 35.1274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2739000 WRITING COORDINATES TO DCD FILE AT STEP 2739000 WRITING COORDINATES TO RESTART FILE AT STEP 2739000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2739000 FINISHED WRITING RESTART VELOCITIES SMD 2739100 -21.7572 -4.72589 -22.9285 0 -0 63.6114 PRESSURE: 2739100 -11584.1 -25.5277 -3.43069 -25.5277 -11804.6 279.096 -12.8993 289.881 -13569.3 GPRESSURE: 2739100 584.8 64.4945 62.2176 -135.234 155.13 121.575 96.8454 143.352 -1461.5 PRESSAVG: 2739100 730.773 -15.3814 88.9831 -15.3814 619.068 174.632 69.5735 191.549 -1345.87 GPRESSAVG: 2739100 721.232 -15.3277 80.1506 -16.3078 613.204 150.454 66.2162 196.438 -1342.32 ENERGY: 2739100 6274.7457 12165.7947 5023.1075 246.3449 -113268.2371 1041.6530 2.1290 0.0000 35011.7352 -53502.7271 306.7510 -88514.4623 -53315.7473 307.4436 -12319.3454 -240.5229 456899.3623 1.3235 -2.6266 SMD 2739200 -21.4583 -4.56208 -22.6262 0 -0 42.5361 PRESSURE: 2739200 -11841.1 268.269 60.3378 268.269 -11621.6 119.432 53.4642 125.632 -13136.2 GPRESSURE: 2739200 620.86 140.802 21.0825 98.1841 629.022 99.2266 81.2382 196.347 -1049.17 PRESSAVG: 2739200 746.007 -16.7835 141.27 -16.7835 508.556 171.334 132.455 179.772 -1277.81 GPRESSAVG: 2739200 749.645 -19.8648 149.272 -11.0572 507.057 185.596 127.336 165.742 -1273.64 ENERGY: 2739200 6428.9635 12131.0882 4978.2866 253.6476 -113501.1308 1231.2818 2.0278 0.0000 34943.0817 -53532.7536 306.1495 -88475.8352 -53353.2227 307.3001 -12199.6310 66.9042 455662.6218 -7.7493 -5.6464 SMD 2739300 -21.2134 -4.95557 -22.6713 0 -0 45.6021 PRESSURE: 2739300 -11403.9 -51.2297 318.485 -51.2297 -11411.1 -46.8441 304.949 -44.2234 -13842.5 GPRESSURE: 2739300 714.679 -11.8817 227.795 125.747 530.276 50.4573 278.074 -26.1082 -1406.25 PRESSAVG: 2739300 685.652 -79.2378 173.04 -79.2378 658.086 201.1 163.831 207.558 -1253.9 GPRESSAVG: 2739300 694.728 -76.6133 167.278 -90.9041 659.26 208.036 170.045 213.588 -1261.94 ENERGY: 2739300 6401.8835 12265.1856 4999.2323 264.6488 -113222.6160 944.4511 1.5001 0.0000 34899.4244 -53446.2902 305.7671 -88345.7146 -53266.6729 307.5314 -12219.1517 -53.7662 456074.3208 29.9457 30.6813 SMD 2739400 -21.4693 -4.98228 -22.9533 0 -0 65.1208 PRESSURE: 2739400 -11752.9 -286.775 27.1212 -286.775 -11523.9 67.2661 14.2348 68.3048 -14005.9 GPRESSURE: 2739400 543.268 -145.366 -2.29421 -199.024 358.091 38.9831 -12.7971 -30.7685 -1738.65 PRESSAVG: 2739400 763.144 -78.8184 198.073 -78.8184 604.074 80.7627 183.175 82.4952 -1380.01 GPRESSAVG: 2739400 753.941 -84.7725 199.456 -77.1401 600.338 68.1765 185.508 91.705 -1374.74 ENERGY: 2739400 6318.4748 12046.4270 4949.2537 256.0971 -113289.7134 945.7806 1.2522 0.0000 35408.2401 -53364.1878 310.2250 -88772.4279 -53173.4444 308.2661 -12427.5388 -279.0983 455959.2404 -4.2651 -6.8184 SMD 2739500 -21.4578 -5.15831 -22.9595 0 -0 65.4874 PRESSURE: 2739500 -11395.2 -112.066 -26.4231 -112.066 -11684.7 180.532 -47.4935 194.116 -13282.5 GPRESSURE: 2739500 588.185 -152.291 69.9975 -204.281 640.139 108.477 41.9422 -11.2508 -1108.34 PRESSAVG: 2739500 729.482 -54.6347 116.103 -54.6347 600.77 140.967 100.384 149.919 -1308.48 GPRESSAVG: 2739500 729.528 -53.622 124.484 -53.4259 612.6 142.421 97.0215 146.434 -1310.95 ENERGY: 2739500 6226.4645 12161.6807 5002.2392 245.7332 -113383.4283 1162.5505 1.7475 0.0000 35197.9361 -53385.0765 308.3824 -88583.0126 -53198.9688 307.5313 -12120.7937 39.9943 456501.9065 7.2589 10.3943 SMD 2739600 -21.5077 -5.31401 -22.9215 0 -0 62.773 PRESSURE: 2739600 -11946.7 161.546 149.462 161.546 -11603.7 435.953 128.94 448.335 -13566.1 GPRESSURE: 2739600 640.39 -288.246 134.3 58.1656 618.122 72.0697 45.3961 71.3329 -1204.28 PRESSAVG: 2739600 798.473 -53.6188 152.322 -53.6188 558.522 163.54 133.919 175.851 -1313.83 GPRESSAVG: 2739600 801.284 -57.9124 150.323 -52.7563 552.853 158.36 127.649 173.465 -1323.38 ENERGY: 2739600 6327.6722 12200.2597 5000.1849 279.9046 -113397.0139 1132.7135 1.9058 0.0000 35092.6841 -53361.6890 307.4603 -88454.3732 -53178.6650 307.8731 -12372.1599 18.0756 456790.7032 14.3867 10.2520 SMD 2739700 -21.5483 -4.69288 -22.9983 0 -0 68.0407 PRESSURE: 2739700 -10663.5 371.175 214.925 371.175 -11288.3 325.387 208.596 334.505 -13633 GPRESSURE: 2739700 939.248 143.5 65.9239 54.2693 445.373 100.898 22.9958 39.9273 -1501.72 PRESSAVG: 2739700 732.289 -65.9517 58.5482 -65.9517 600.029 69.7498 44.7094 78.0129 -1367.69 GPRESSAVG: 2739700 722.186 -64.052 53.1893 -71.8937 598.644 74.0988 48.3623 82.6551 -1370.95 ENERGY: 2739700 6359.8222 12155.7644 5059.8431 241.1783 -113094.0431 1049.4163 1.7716 0.0000 34913.8986 -53312.3486 305.8939 -88226.2473 -53133.7346 307.4553 -11861.5890 -39.0342 457506.9869 -11.7896 -16.7068 SMD 2739800 -21.5477 -5.09017 -22.8737 0 -0 59.3127 PRESSURE: 2739800 -11167.3 184.477 114.724 184.477 -11643.4 -76.2246 114.392 -71.2249 -13407.4 GPRESSURE: 2739800 726.949 11.8952 23.5622 36.3101 359.61 -58.4414 22.5542 -122.173 -1510.26 PRESSAVG: 2739800 771.724 -129.842 81.2246 -129.842 511.286 -10.4922 81.7547 -3.72556 -1293.83 GPRESSAVG: 2739800 775.362 -129.855 84.9137 -117.933 515.779 -0.479674 86.7506 -2.1965 -1289.57 ENERGY: 2739800 6392.0509 12177.7251 4987.9840 242.9815 -113389.0692 1277.6252 1.4962 0.0000 35055.9074 -53253.2990 307.1381 -88309.2064 -53075.8004 307.6092 -12072.6946 -141.2337 456759.9451 -3.6057 0.5239 SMD 2739900 -21.0648 -4.82198 -23.0791 0 -0 73.5135 PRESSURE: 2739900 -11006.5 100.143 384.67 100.143 -11553 -268.743 371.086 -268.093 -13533.4 GPRESSURE: 2739900 1426.74 62.0051 64.543 -197.097 477.035 49.0994 136.994 -131.332 -1146.26 PRESSAVG: 2739900 853.506 -85.0857 45.8157 -85.0857 327.029 -73.2509 40.0388 -67.4077 -1190.05 GPRESSAVG: 2739900 857.145 -81.1345 45.5969 -85.9409 325.752 -71.4123 33.4997 -64.9994 -1178.7 ENERGY: 2739900 6294.7304 12197.1529 4980.4828 264.5092 -113521.3321 1402.2070 1.6575 0.0000 35083.7412 -53296.8510 307.3819 -88380.5922 -53112.0691 308.1832 -12030.9761 252.5036 455858.7062 -3.1700 1.3983 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2740000 -21.495 -4.9124 -23.1617 0 -0 79.1844 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2740000 -11861.1 -158.808 175.017 -158.808 -12101.1 94.947 151.018 97.6651 -13552.7 GPRESSURE: 2740000 813.329 -212.766 267.88 -75.0889 407.456 164.177 154.25 207.412 -1151.89 PRESSAVG: 2740000 937.996 -59.4939 56.1542 -59.4939 428.304 27.4934 35.9658 28.9526 -1328.46 GPRESSAVG: 2740000 940.433 -54.1497 57.2965 -68.7772 424.361 21.5404 39.8529 26.915 -1325.82 TIMING: 2740000 CPU: 63741.4, 0.0231488/step Wall: 63741.4, 0.0231488/step, 20.9625 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740000 6420.0548 12268.7974 4987.3421 249.4911 -113628.9796 1329.0027 1.9240 0.0000 35034.8309 -53337.5366 306.9534 -88372.3674 -53157.5193 308.3379 -12504.9591 22.9644 454872.5129 12.6148 12.9921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2740000 WRITING COORDINATES TO DCD FILE AT STEP 2740000 WRITING COORDINATES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART VELOCITIES SMD 2740100 -21.2237 -4.66835 -23.4129 0 -0 96.5704 PRESSURE: 2740100 -11290 -159.893 38.9567 -159.893 -11834.6 63.9193 20.7941 63.5386 -13483.5 GPRESSURE: 2740100 988.626 -215.595 182.428 -11.5384 339.36 290.537 202.483 102.252 -1139.01 PRESSAVG: 2740100 808.367 -56.4753 133.422 -56.4753 520.681 3.18887 112.089 2.33253 -1285.45 GPRESSAVG: 2740100 809.235 -46.103 133.034 -47.8348 519.107 1.2327 112.365 -1.66553 -1293.47 ENERGY: 2740100 6384.6549 12214.8502 4962.4331 267.1626 -113413.4470 1159.3332 1.3881 0.0000 35066.1007 -53357.5243 307.2274 -88423.6250 -53178.7157 308.9043 -12202.6898 62.9910 455750.5567 14.5312 11.6254 SMD 2740200 -21.0475 -4.8769 -23.2448 0 -0 84.8207 PRESSURE: 2740200 -11500.6 -282.962 -236.952 -282.962 -11940.1 393.849 -256.383 390.215 -13400.3 GPRESSURE: 2740200 674.176 -61.5268 -80.6634 -208.6 194.628 261.807 -125.117 222.934 -1358.57 PRESSAVG: 2740200 811.058 -58.1046 85.1766 -58.1046 447.86 56.8811 66.3048 60.4914 -1260.03 GPRESSAVG: 2740200 801.802 -58.5633 86.1833 -61.648 448.807 54.1932 65.7302 51.5996 -1263.34 ENERGY: 2740200 6359.0198 12270.6758 5049.9616 265.2180 -113433.3122 990.9329 1.6456 0.0000 35137.7468 -53358.1117 307.8551 -88495.8585 -53176.1802 308.3716 -12280.3493 -163.2543 455595.4218 -0.3710 -4.2428 LDB: ============= START OF LOAD BALANCING ============== 63790.5 LDB: ============== END OF LOAD BALANCING =============== 63790.5 SMD 2740300 -21.0615 -4.7171 -22.9561 0 -0 64.6899 PRESSURE: 2740300 -11546.6 16.384 88.1119 16.384 -11898.6 164.355 64.0289 159.674 -13078.4 GPRESSURE: 2740300 654.327 68.9141 265.613 17.9986 393.289 63.4406 289.115 146.751 -1070.78 PRESSAVG: 2740300 871.761 -108.711 60.259 -108.711 386.176 118.574 36.7849 114.113 -1136.84 GPRESSAVG: 2740300 874.093 -122.545 57.9497 -106.733 383.791 112.456 36.6748 122.189 -1138.54 ENERGY: 2740300 6370.2038 12173.5268 4958.0934 264.5195 -113208.6538 1029.0628 2.7339 0.0000 34901.8933 -53508.6203 305.7887 -88410.5136 -53326.2660 308.1859 -12174.5454 -7.7201 455067.8225 40.3666 39.7831 LDB: ============= START OF LOAD BALANCING ============== 63792.8 LDB: TIME 63792.8 LOAD: AVG 1.55203 MAX 1.59299 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2676 LDB: TIME 63792.8 LOAD: AVG 1.55203 MAX 1.59299 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2676 LDB: ============== END OF LOAD BALANCING =============== 63792.8 SMD 2740400 -20.8673 -4.95942 -23.3783 0 -0 93.9578 PRESSURE: 2740400 -11801.1 -61.3066 93.6746 -61.3066 -11453 20.7878 79.9466 18.7767 -14027.6 GPRESSURE: 2740400 590.309 80.7378 49.1233 134.647 777.609 1.6758 -66.7769 76.8378 -1748.87 PRESSAVG: 2740400 934.585 10.6575 82.0052 10.6575 415.681 95.9616 62.7416 90.2358 -1322.55 GPRESSAVG: 2740400 939.117 8.87256 79.3488 3.78767 425.604 106.871 62.6167 83.7806 -1322.12 ENERGY: 2740400 6328.9547 12166.0282 4968.6876 244.3644 -113392.1672 1165.1350 2.0599 0.0000 34959.6032 -53557.3343 306.2943 -88516.9374 -53370.5048 307.4702 -12427.2461 -126.9852 454576.0734 9.2398 14.2008 SMD 2740500 -20.8771 -5.18445 -24.239 0 -0 153.687 PRESSURE: 2740500 -11671.8 323.423 172.464 323.423 -11731.3 195.3 146.784 199.619 -13285.1 GPRESSURE: 2740500 673.815 220.083 161.011 253.17 432.691 72.953 114.545 140.936 -1386.93 PRESSAVG: 2740500 845.241 53.3099 70.2393 53.3099 520.981 1.28149 53.5749 2.76771 -1279.92 GPRESSAVG: 2740500 846.081 55.34 71.5485 59.3471 518.508 0.696509 56.6295 14.0692 -1276.41 ENERGY: 2740500 6325.4096 12070.3488 5003.5162 253.1684 -113427.6869 1222.7805 1.8232 0.0000 35074.1681 -53476.4721 307.2980 -88550.6402 -53295.5332 307.8593 -12229.4209 -93.4745 455489.0077 28.7683 29.3921 SMD 2740600 -20.5159 -4.7708 -24.3044 0 -0 158.161 PRESSURE: 2740600 -11492.9 49.4936 455.985 49.4936 -12006.1 124.678 407.46 131.609 -13204.9 GPRESSURE: 2740600 910.835 195.815 651.567 -111.659 305.305 -50.7908 417.087 -46.4204 -1071.71 PRESSAVG: 2740600 622.199 -29.9468 31.6636 -29.9468 529.348 -9.99813 -8.58375 -4.81412 -1183.6 GPRESSAVG: 2740600 621.496 -35.0589 38.537 -32.5039 527.132 -6.34436 -5.01833 -1.57086 -1182.79 ENERGY: 2740600 6361.6190 12206.4465 4966.2546 241.2656 -113223.7510 1037.6542 3.0833 0.0000 34966.4665 -53440.9615 306.3544 -88407.4279 -53250.9970 307.3677 -12234.6404 48.1431 455675.0503 -10.6858 -11.3884 SMD 2740700 -20.4428 -4.39375 -23.6047 0 -0 109.478 PRESSURE: 2740700 -11787.6 -4.27759 236.813 -4.27759 -12076 247.246 194.337 247.062 -13386.9 GPRESSURE: 2740700 652.64 -142.53 76.5996 -93.818 446.993 -8.9393 89.6865 -14.7718 -1289.96 PRESSAVG: 2740700 734.467 39.109 111.387 39.109 335.327 -52.1304 66.3378 -46.4048 -1087.35 GPRESSAVG: 2740700 732.451 36.0221 105.002 31.4245 332.147 -66.0185 57.9269 -51.4751 -1083.6 ENERGY: 2740700 6365.0785 12049.9633 4962.2036 256.8184 -113247.7190 1032.7467 2.7515 0.0000 35135.0756 -53443.0813 307.8317 -88578.1569 -53258.0377 307.4313 -12416.8559 -63.4416 455194.2086 -5.8503 -6.3357 SMD 2740800 -20.9307 -4.51862 -22.9687 0 -0 65.2173 PRESSURE: 2740800 -11321.9 21.3203 -243.485 21.3203 -11989.1 -188.938 -283.565 -185.999 -12968.1 GPRESSURE: 2740800 1003.33 -38.0914 -40.0131 97.3383 540.661 -176.252 -297.474 -112.487 -1055.61 PRESSAVG: 2740800 750.554 58.572 46.4963 58.572 458.33 -15.1994 4.31574 -14.189 -1242.8 GPRESSAVG: 2740800 747.445 60.6211 53.3219 67.5418 467.003 -13.6301 1.1109 -18.9225 -1244.31 ENERGY: 2740800 6394.1076 12214.6671 4967.4139 252.0786 -113402.2078 1213.4949 2.4618 0.0000 34867.3350 -53490.6489 305.4859 -88357.9840 -53310.4994 307.7160 -12093.0356 162.7938 455049.5413 -11.3054 -9.9556 SMD 2740900 -21.6893 -5.05881 -23.391 0 -0 94.4902 PRESSURE: 2740900 -11505.2 88.8652 315.634 88.8652 -12010.8 262.666 288.187 265.467 -13712.2 GPRESSURE: 2740900 773.433 -48.6114 201.934 -22.7834 387.741 217.038 364.033 296.502 -1494.1 PRESSAVG: 2740900 768.898 25.2912 47.496 25.2912 390.662 -87.9863 12.9862 -86.1538 -1178.57 GPRESSAVG: 2740900 770.963 31.0208 38.1898 23.7813 384.604 -84.528 20.1863 -84.0642 -1180.54 ENERGY: 2740900 6392.2724 12160.7126 4936.6468 244.0085 -113426.9234 1131.2620 1.6991 0.0000 35061.8225 -53498.4996 307.1899 -88560.3220 -53319.5279 307.8082 -12409.4350 -110.9768 455413.1052 -6.3380 -8.3236 SMD 2741000 -21.3372 -5.32153 -24.0968 0 -0 143.463 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2741000 -11326.7 346.99 238.44 346.99 -11817.2 127.229 217.779 128.856 -13299.3 GPRESSURE: 2741000 821.217 140.319 93.1172 -61.6504 338.182 -9.55945 159.765 -39.4918 -1162.1 PRESSAVG: 2741000 745.482 93.003 123.629 93.003 420.21 66.1468 99.5663 70.1953 -1138.01 GPRESSAVG: 2741000 740.829 92.812 138.781 88.2637 420.599 71.3692 88.0588 65.6383 -1132.4 TIMING: 2741000 CPU: 63764.6, 0.023175/step Wall: 63764.6, 0.023175/step, 20.9798 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2741000 6388.3649 12315.1194 4996.9651 248.4342 -113436.3565 1077.6213 1.2137 0.0000 34953.5143 -53455.1235 306.2410 -88408.6378 -53275.5875 307.7924 -12147.7399 -0.9020 455876.1954 9.2257 9.6759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2741000 WRITING COORDINATES TO DCD FILE AT STEP 2741000 WRITING COORDINATES TO RESTART FILE AT STEP 2741000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2741000 FINISHED WRITING RESTART VELOCITIES SMD 2741100 -21.1026 -5.3172 -23.7073 0 -0 116.33 PRESSURE: 2741100 -11389.8 372.662 -53.5707 372.662 -12052.6 339.199 -78.0992 341.567 -13192.7 GPRESSURE: 2741100 1062.21 65.6845 -258.399 113.446 263.208 36.2695 87.1733 298.023 -966.117 PRESSAVG: 2741100 677.945 97.5539 -5.6858 97.5539 340.109 52.809 -26.742 55.0518 -1101.85 GPRESSAVG: 2741100 680.574 93.4556 -22.0028 101.004 344.094 45.84 -19.5113 69.0751 -1101.32 ENERGY: 2741100 6323.0583 12307.2370 4993.1619 243.0214 -113946.3399 1419.5579 2.6405 0.0000 35131.9119 -53525.7510 307.8040 -88657.6629 -53349.4909 308.2896 -12211.6818 119.7674 454240.3885 -27.9320 -25.5515 SMD 2741200 -20.8401 -4.98497 -23.1066 0 -0 74.5211 PRESSURE: 2741200 -11595.4 -20.0769 -15.984 -20.0769 -11283.6 90.6615 -49.0416 92.1387 -13299.7 GPRESSURE: 2741200 975.569 -88.0767 -69.486 -54.6242 915.982 -131.829 0.37564 76.5276 -1110.84 PRESSAVG: 2741200 879.329 92.1004 22.9794 92.1004 337.273 129.152 -4.51237 132.395 -1223.25 GPRESSAVG: 2741200 877.136 95.9063 24.0673 99.6734 341.598 123.329 -4.91854 134.302 -1225.2 ENERGY: 2741200 6274.4162 12297.7324 5060.7251 259.9258 -113732.1754 1249.2383 2.8807 0.0000 34982.5363 -53604.7206 306.4952 -88587.2569 -53415.2351 307.1240 -12059.5546 260.2355 454488.3822 -2.2174 -2.1559 SMD 2741300 -20.5587 -5.5025 -22.9808 0 -0 65.71 PRESSURE: 2741300 -11348.7 -19.1333 -21.8965 -19.1333 -11998.3 26.2979 -51.8051 26.9251 -13717.5 GPRESSURE: 2741300 1093.02 -36.7606 66.612 -176.69 533.377 -16.4768 -115.122 -29.85 -1484.46 PRESSAVG: 2741300 769.902 77.4981 -23.5401 77.4981 416.664 149.642 -54.3312 153.688 -1131.71 GPRESSAVG: 2741300 768.116 81.4787 -19.7012 65.4375 409.907 154.707 -47.6469 149.046 -1129.51 ENERGY: 2741300 6313.4399 12161.4102 5021.5863 252.2237 -113660.2247 1289.1868 2.2925 0.0000 34964.6235 -53655.4617 306.3383 -88620.0852 -53465.8969 307.3867 -12354.8283 47.3110 455178.7033 18.2849 16.1709 SMD 2741400 -21.1291 -5.35554 -23.3472 0 -0 91.1003 PRESSURE: 2741400 -11374.7 -2.1331 222.379 -2.1331 -11679.4 304.213 186.307 305.723 -13219.2 GPRESSURE: 2741400 691.82 16.4526 206.108 1.71393 552.636 316.381 77.3178 123.318 -1188.73 PRESSAVG: 2741400 708.68 50.5002 22.5715 50.5002 403.053 86.9426 -10.7761 88.1188 -1060.48 GPRESSAVG: 2741400 714.892 45.1277 22.5071 55.8957 404.731 89.7806 -18.5959 83.712 -1060.05 ENERGY: 2741400 6266.8944 12186.0419 5039.9020 245.6007 -113645.7962 1203.6934 2.5886 0.0000 35089.2769 -53611.7982 307.4304 -88701.0752 -53424.7909 307.2960 -12091.1008 18.5769 456028.3161 17.0857 19.8585 SMD 2741500 -21.1457 -5.28607 -22.8377 0 -0 55.6341 PRESSURE: 2741500 -11145.8 -93.5672 105.111 -93.5672 -11954 -102.26 81.1768 -100.412 -13343.9 GPRESSURE: 2741500 928.573 12.6725 -16.8895 -60.616 541.979 -20.3265 -34.3702 -144.643 -998.035 PRESSAVG: 2741500 677.021 -1.99952 29.703 -1.99952 471.389 84.068 2.61172 85.8664 -1187.94 GPRESSAVG: 2741500 675.372 -11.582 29.7187 6.12644 472.033 90.5084 -1.95333 86.6871 -1190.5 ENERGY: 2741500 6346.6746 12139.2265 5002.4352 255.6631 -113905.9519 1471.3853 2.1668 0.0000 35207.0234 -53481.3770 308.4620 -88688.4004 -53295.2662 307.6009 -12147.9083 157.5054 454989.2682 -13.1769 -14.3667 SMD 2741600 -21.1556 -5.48848 -22.7815 0 -0 51.6583 PRESSURE: 2741600 -11633.5 -86.8206 29.7129 -86.8206 -11592.6 108.468 -3.58541 121.211 -12712.4 GPRESSURE: 2741600 791.971 74.4396 -154.946 57.8402 668.68 94.8588 -182.025 -16.7103 -664.768 PRESSAVG: 2741600 786.449 -5.31967 -37.2342 -5.31967 576.536 150.633 -62.889 158.09 -1326.93 GPRESSAVG: 2741600 793.56 2.40471 -33.9445 1.13194 580.635 135.619 -49.3818 146.048 -1323.58 ENERGY: 2741600 6333.5038 12167.5728 4976.4420 244.2539 -113755.8067 1283.2601 3.6065 0.0000 35315.4843 -53431.6832 309.4123 -88747.1676 -53245.6197 308.5330 -11979.4888 265.2942 455565.0481 12.0182 16.8723 SMD 2741700 -21.3807 -4.96835 -23.1413 0 -0 76.585 PRESSURE: 2741700 -11827.4 -348.093 -187.393 -348.093 -12276.1 354.395 -214.341 368.889 -13684.6 GPRESSURE: 2741700 553.694 -53.6076 -96.4421 -308.344 45.4289 198.347 -155.806 198.466 -1386.01 PRESSAVG: 2741700 763.589 51.7299 65.6676 51.7299 551.262 35.1806 36.125 47.4723 -1293.85 GPRESSAVG: 2741700 764.854 54.5046 65.7243 43.3552 538.623 46.1081 32.885 65.0021 -1294.37 ENERGY: 2741700 6324.3703 12228.6989 5047.9624 270.3189 -113615.2607 1203.6925 3.4980 0.0000 35084.0852 -53452.6345 307.3849 -88536.7197 -53273.0058 307.8045 -12596.0142 -262.2961 455764.9442 6.9988 3.0372 SMD 2741800 -21.218 -4.90938 -23.1821 0 -0 79.3489 PRESSURE: 2741800 -11656.8 -35.2712 -164.605 -35.2712 -11941.3 530.52 -200.326 545.112 -13416 GPRESSURE: 2741800 982.217 -55.9762 19.8938 42.8838 442.345 306.089 -130.76 240.215 -1103.71 PRESSAVG: 2741800 744.607 -117.229 -3.29952 -117.229 459.516 246.808 -34.5327 260.583 -1104.53 GPRESSAVG: 2741800 733.566 -129.842 -1.08928 -111.153 467.002 247.181 -31.895 254.238 -1109.61 ENERGY: 2741800 6350.0887 12284.7738 5018.9792 251.3842 -113499.0536 1303.3497 3.4434 0.0000 34875.8197 -53411.2149 305.5602 -88287.0346 -53231.6403 307.7717 -12338.0028 106.9516 455658.2663 33.1982 30.3187 SMD 2741900 -21.4734 -4.96323 -23.4276 0 -0 96.3388 PRESSURE: 2741900 -11919.4 167.547 -600.39 167.547 -11639 -147.035 -635.121 -138.058 -13516.1 GPRESSURE: 2741900 352.983 -8.51048 -149.244 173.502 526.012 -146.062 -174.149 -147.19 -1328.39 PRESSAVG: 2741900 731.487 -34.1287 -71.2234 -34.1287 497.119 24.4179 -107.18 36.6174 -1171.41 GPRESSAVG: 2741900 736.09 -29.658 -73.3682 -47.5157 488.267 21.4618 -112.81 34.6445 -1173.29 ENERGY: 2741900 6295.3564 12126.5097 5022.0460 263.6676 -113452.3822 1165.2403 2.9351 0.0000 35211.3594 -53365.2677 308.5000 -88576.6271 -53176.3358 308.2380 -12358.1524 -149.7987 455613.7115 19.0642 17.0225 SMD 2742000 -21.9103 -5.09777 -23.4636 0 -0 98.7698 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2742000 -10827.3 -155.731 6.4833 -155.731 -11540.6 114.477 -38.3873 127.685 -12793.5 GPRESSURE: 2742000 1162.36 0.287523 295.605 7.92689 681.267 53.2096 181.425 70.8628 -659.051 PRESSAVG: 2742000 795.036 0.0918453 -129.243 0.0918452 545.089 132.352 -168.632 144.935 -1285.15 GPRESSAVG: 2742000 784.066 0.682498 -134.94 8.25561 547.178 139.11 -167.08 151.778 -1278.22 TIMING: 2742000 CPU: 63787.9, 0.0232854/step Wall: 63787.9, 0.0232854/step, 21.0733 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2742000 6364.2514 12159.9278 5022.2633 263.2126 -113491.1427 1166.9896 3.6110 0.0000 35193.1402 -53317.7469 308.3404 -88510.8870 -53136.1513 308.4528 -11720.4790 394.8576 454389.3738 18.3253 17.6761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2742000 WRITING COORDINATES TO DCD FILE AT STEP 2742000 WRITING COORDINATES TO RESTART FILE AT STEP 2742000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2742000 FINISHED WRITING RESTART VELOCITIES SMD 2742100 -21.5244 -4.64649 -22.9861 0 -0 65.5222 PRESSURE: 2742100 -11612.8 -87.0712 -296.836 -87.0712 -11453.4 172.278 -329.788 184.94 -13321.3 GPRESSURE: 2742100 634.193 -161.342 -200.304 -23.3444 671.06 186.51 -221.131 179.287 -1171.86 PRESSAVG: 2742100 678.411 -54.1522 -54.919 -54.1522 520.505 185.845 -91.6442 201.175 -1238.12 GPRESSAVG: 2742100 691.281 -51.9625 -53.3616 -57.1245 519.232 182.342 -95.9623 190.313 -1239.38 ENERGY: 2742100 6328.1841 12209.5009 5083.4592 279.9833 -113455.7310 1211.1118 3.7169 0.0000 35161.6386 -53178.1363 308.0644 -88339.7749 -52994.4275 308.4636 -12129.1744 44.4633 455222.2128 -13.0690 -9.6215 SMD 2742200 -20.9756 -4.49579 -22.9017 0 -0 59.5918 PRESSURE: 2742200 -10784.7 226.119 -166.52 226.119 -11267.3 -129.022 -188.558 -122.887 -13304.1 GPRESSURE: 2742200 1199.22 -125.281 -56.818 14.6089 774.18 141.155 -210.897 239.529 -1115.16 PRESSAVG: 2742200 763.066 -29.0575 -66.8405 -29.0575 577.875 69.9376 -96.0087 79.2859 -1257.08 GPRESSAVG: 2742200 763.395 -35.3559 -60.7435 -20.311 585.975 57.3184 -93.4811 90.7918 -1265.03 ENERGY: 2742200 6233.2066 12194.4575 4982.9625 240.8000 -113418.2200 1195.9202 4.1692 0.0000 35422.1401 -53144.5637 310.3468 -88566.7039 -52948.8210 308.9883 -11785.3626 286.0804 456412.6406 27.9550 28.1120 SMD 2742300 -21.5589 -4.39397 -23.3726 0 -0 92.2373 PRESSURE: 2742300 -10734.3 48.2188 -30.3935 48.2188 -10969.5 -149 -56.6614 -141.913 -12981.5 GPRESSURE: 2742300 1277.17 -26.6566 -17.3911 -272.549 825.676 198.371 -117.008 82.3226 -953.909 PRESSAVG: 2742300 681.473 9.62784 13.5939 9.62784 527.362 91.7758 -9.55719 97.3544 -1219.12 GPRESSAVG: 2742300 680.58 11.9889 19.4308 6.88552 520.785 101.218 -7.87894 89.5001 -1211.07 ENERGY: 2742300 6279.4831 12330.5472 5041.5377 248.6772 -113843.6968 1585.1357 3.5424 0.0000 35119.5408 -53235.2327 307.6956 -88354.7735 -53049.7194 309.4569 -11561.8030 382.9793 456317.9827 -3.4293 -3.2362 SMD 2742400 -21.7197 -4.89755 -22.8991 0 -0 59.2746 PRESSURE: 2742400 -12508.6 199.383 -355.822 199.383 -12116.9 90.3999 -377.496 95.4339 -13510.9 GPRESSURE: 2742400 132.511 155.871 -286.431 170.834 183.41 127.833 -127.527 213.784 -1326.77 PRESSAVG: 2742400 674.485 0.952079 -58.0208 0.952079 482.03 90.4796 -82.4111 95.5962 -1231.68 GPRESSAVG: 2742400 676.32 18.8905 -67.9542 -7.91578 492.465 83.7978 -72.8346 95.069 -1228.94 ENERGY: 2742400 6358.5641 12171.1913 5010.6139 263.0074 -113169.0636 995.4969 2.3872 0.0000 35080.7478 -53287.0551 307.3557 -88367.8029 -53102.4339 308.4040 -12712.1482 -336.9489 456093.4098 -25.0557 -20.0524 SMD 2742500 -21.527 -5.50528 -22.9607 0 -0 63.48 PRESSURE: 2742500 -12174.6 -5.45506 -208.157 -5.45506 -11806.3 414.494 -229.622 419.487 -13203.7 GPRESSURE: 2742500 574.166 -11.3325 60.6675 3.62626 578.223 471.747 -239.352 395.382 -683.799 PRESSAVG: 2742500 609.17 16.3524 -9.5908 16.3524 543.338 134.299 -27.7864 137.901 -1111.01 GPRESSAVG: 2742500 603.15 6.5657 -0.751104 28.8128 539.967 138.376 -39.1919 135.455 -1117.3 ENERGY: 2742500 6391.0044 12203.2143 4982.8281 251.5581 -113500.8784 1322.7588 2.4927 0.0000 35075.0146 -53272.0074 307.3055 -88347.0220 -53094.0338 307.6121 -12394.8579 156.1965 456294.0916 13.8329 8.6047 SMD 2742600 -21.1771 -5.09112 -23.4802 0 -0 99.511 PRESSURE: 2742600 -12062.8 -293.086 -256.663 -293.086 -12634 295.776 -279.704 308.421 -13392.3 GPRESSURE: 2742600 215.055 -280.771 -47.5891 -126.833 4.52604 263.294 29.3744 230.051 -1295.91 PRESSAVG: 2742600 672.73 -84.5518 108.701 -84.5518 409.315 76.0064 85.2857 86.9597 -1146.17 GPRESSAVG: 2742600 664.151 -89.0117 111.22 -86.5626 406.727 80.9362 82.8206 88.6102 -1151.72 ENERGY: 2742600 6456.8243 12164.0978 5028.2967 271.4278 -113360.9512 1174.9641 2.4846 0.0000 34912.8000 -53350.0558 305.8842 -88262.8558 -53168.7455 308.6108 -12696.3580 -358.7758 456569.1566 -21.3740 -26.9474 SMD 2742700 -20.7923 -5.21772 -23.1111 0 -0 73.7953 PRESSURE: 2742700 -11577.1 -303.066 130.786 -303.066 -11480.6 417.599 115.789 425.918 -13721.7 GPRESSURE: 2742700 824.778 -142.247 229.241 -229.672 639.897 327.384 164.896 244.083 -1492.89 PRESSAVG: 2742700 826.893 -201.028 49.4146 -201.028 470.955 197.078 30.8603 207.236 -1280.66 GPRESSAVG: 2742700 826.263 -186.829 50.1635 -207.644 469.739 200.861 26.8107 200.007 -1273.26 ENERGY: 2742700 6311.0877 12259.9914 5063.3326 271.5915 -113413.8013 1088.5013 1.2149 0.0000 34978.6204 -53439.4616 306.4609 -88418.0820 -53258.3228 307.6794 -12259.7930 -9.4059 456483.7955 5.7281 7.5793 SMD 2742800 -21.1321 -5.15023 -23.2504 0 -0 83.4017 PRESSURE: 2742800 -10946.9 -261.953 41.1191 -261.953 -11620.7 667.241 30.0719 675.464 -12858.3 GPRESSURE: 2742800 957.211 -101.419 59.2255 -169.466 614.528 488.204 98.9059 407.834 -1004.97 PRESSAVG: 2742800 669.437 50.3557 80.7028 50.3557 452.668 108.392 68.4644 117.653 -1160.66 GPRESSAVG: 2742800 675.002 37.8532 69.7596 53.7589 453.274 99.1093 73.2196 124.15 -1164.19 ENERGY: 2742800 6411.0107 12234.9654 5002.4808 236.3425 -113530.5855 1252.8761 1.4816 0.0000 34947.0617 -53444.3667 306.1844 -88391.4283 -53258.3456 307.4590 -11808.6580 188.9218 455875.7154 -12.8531 -11.9731 SMD 2742900 -21.6545 -5.3866 -22.8655 0 -0 56.5909 PRESSURE: 2742900 -11261.5 14.1621 153.49 14.1621 -11475.8 200.707 144.011 206.963 -13659.2 GPRESSURE: 2742900 666.277 119.721 24.6971 102.578 475.791 233.159 146.513 94.2436 -1493.54 PRESSAVG: 2742900 704.463 -88.6053 30.269 -88.6053 454.73 111.032 21.3791 118.536 -1185.65 GPRESSAVG: 2742900 707.54 -86.9846 34.1212 -94.6864 454.407 130.827 22.1712 114.163 -1183.94 ENERGY: 2742900 6368.1471 12295.2146 5012.9939 247.3040 -113632.6953 1267.1659 1.4874 0.0000 35023.6270 -53416.7553 306.8552 -88440.3823 -53233.5582 308.0010 -12132.1559 -117.1570 456102.2334 -8.8184 -7.3326 SMD 2743000 -21.6532 -5.04836 -22.9263 0 -0 60.7475 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2743000 -11472.6 189.834 -15.5027 189.834 -11671.1 249.507 -29.2943 251.871 -13622.9 GPRESSURE: 2743000 951.157 140.045 36.3094 153.877 660.517 211.833 123.983 252.577 -1238.83 PRESSAVG: 2743000 699.281 -33.7555 31.6337 -33.7555 516.468 60.1141 21.7709 66.4334 -1222.14 GPRESSAVG: 2743000 705.126 -42.8318 27.2315 -35.8902 521.63 35.3624 19.3022 72.3446 -1216.87 TIMING: 2743000 CPU: 63811.1, 0.0232251/step Wall: 63811.1, 0.0232251/step, 21.0122 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2743000 6400.6039 12077.0332 4985.4282 244.0677 -113710.5789 1400.5310 1.0885 0.0000 35210.8461 -53390.9804 308.4955 -88601.8264 -53215.6074 307.8136 -12255.5432 124.2830 456165.2550 -2.1297 3.2953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2743000 WRITING COORDINATES TO DCD FILE AT STEP 2743000 WRITING COORDINATES TO RESTART FILE AT STEP 2743000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2743000 FINISHED WRITING RESTART VELOCITIES SMD 2743100 -21.6781 -5.26389 -23.3781 0 -0 92.066 PRESSURE: 2743100 -11524.2 172.663 -163.559 172.663 -11899 189.577 -187.555 184.668 -13241.1 GPRESSURE: 2743100 959.683 0.162327 -201.851 43.0301 478.827 157.204 -215.677 310.366 -911.399 PRESSAVG: 2743100 836.408 -94.4082 44.7397 -94.4082 395.77 154.416 28.0883 153.214 -1289.63 GPRESSAVG: 2743100 831.707 -92.9316 49.4 -90.9259 401.75 161.278 33.9009 163.203 -1295.57 ENERGY: 2743100 6371.6933 12179.5958 4996.0035 225.0277 -113980.8247 1638.5774 1.7766 0.0000 35125.6728 -53442.4775 307.7493 -88568.1504 -53268.3055 308.1226 -12221.4344 175.7035 455548.0516 -19.1493 -20.7034 SMD 2743200 -22.0416 -5.25006 -23.3848 0 -0 92.466 PRESSURE: 2743200 -11520.7 -47.3847 -112.174 -47.3847 -11420.3 346.184 -145.003 343.636 -13105.5 GPRESSURE: 2743200 925.968 44.6156 -146.232 -115.744 1077.93 153.63 -105.204 138.905 -676.359 PRESSAVG: 2743200 763.323 -12.2325 70.5244 -12.2325 488.761 94.1164 42.6856 89.0581 -1226.18 GPRESSAVG: 2743200 764.674 -1.6883 69.8682 -14.8919 482.417 103.381 37.5692 75.7625 -1228.68 ENERGY: 2743200 6268.1398 12300.3339 5016.1570 268.1357 -113922.0594 1556.1020 3.0133 0.0000 34964.0871 -53546.0905 306.3336 -88510.1776 -53364.6349 307.1082 -12015.5335 442.5114 455130.8116 8.6339 6.1376 SMD 2743300 -22.1665 -4.97215 -23.2278 0 -0 81.488 PRESSURE: 2743300 -11535.2 -262.146 19.978 -262.146 -11600.8 318.194 -21.6193 318.893 -13513.8 GPRESSURE: 2743300 849.233 -175.193 194.647 -22.3331 608.914 103.156 77.7595 256.032 -1424.25 PRESSAVG: 2743300 733.474 -2.37174 28.1168 -2.37174 573.933 171.355 -8.76686 166.697 -1240.39 GPRESSAVG: 2743300 725.05 -3.04787 24.6065 4.15745 573.82 166.679 -8.47141 164.246 -1232.54 ENERGY: 2743300 6310.2738 12275.8912 5028.5181 270.0487 -113538.4878 1160.5201 3.7020 0.0000 34881.2558 -53608.2780 305.6079 -88489.5338 -53420.3930 307.3744 -12216.5872 11.2988 455350.6388 22.3385 22.1100 SMD 2743400 -21.877 -4.75373 -23.1774 0 -0 77.9111 PRESSURE: 2743400 -11671.2 -77.5354 182.499 -77.5354 -12075.7 -236.092 143.515 -242.638 -13448.3 GPRESSURE: 2743400 680.875 14.7968 167.485 -27.8439 116.392 -287.415 31.621 -160.668 -1337.57 PRESSAVG: 2743400 632.853 -74.6734 66.9773 -74.6734 552.124 92.1451 26.1092 91.2277 -1238.63 GPRESSAVG: 2743400 641.327 -82.2301 63.0172 -81.0776 549.202 89.7694 14.5535 103.417 -1245.94 ENERGY: 2743400 6271.4885 12292.9407 4972.4859 254.8325 -113597.2507 1032.3213 3.7140 0.0000 35126.7685 -53642.6992 307.7589 -88769.4677 -53448.3398 307.0302 -12398.3846 -180.0999 455942.0880 -17.8837 -18.4717 SMD 2743500 -21.9092 -4.87622 -23.3539 0 -0 90.1051 PRESSURE: 2743500 -11222.8 79.6267 -168.094 79.6267 -11733.1 -43.0535 -199.232 -45.5512 -13487 GPRESSURE: 2743500 788.031 64.1535 -275.76 247.461 372.373 -67.513 -91.0484 99.0299 -1237.28 PRESSAVG: 2743500 837.048 -68.5688 -52.1324 -68.5688 478.706 95.0875 -86.7805 89.7491 -1299.82 GPRESSAVG: 2743500 828.946 -77.6136 -44.3079 -60.4023 476.861 96.3374 -77.5287 89.5222 -1292.16 ENERGY: 2743500 6283.9764 12169.4954 5051.8656 266.5317 -113588.8250 1150.4129 3.1486 0.0000 35029.2741 -53634.1204 306.9047 -88663.3945 -53450.3826 307.1108 -12147.6065 -25.6260 455931.2709 5.3119 4.5494 SMD 2743600 -21.9499 -4.45926 -23.3086 0 -0 86.8924 PRESSURE: 2743600 -10933.7 17.0546 3.21837 17.0546 -12004.1 423.567 -36.8114 419.335 -13133.7 GPRESSURE: 2743600 908.107 -190.229 45.5574 -126.351 433.512 95.4828 -107.603 372.084 -1245.2 PRESSAVG: 2743600 683.662 -61.1975 -22.0829 -61.1975 561.133 79.1545 -56.2911 76.7815 -1228.05 GPRESSAVG: 2743600 692.427 -49.8877 -22.4882 -63.1992 563.072 73.6843 -56.7628 65.226 -1231.47 ENERGY: 2743600 6332.8038 12153.1906 5045.6630 252.1103 -113736.6305 1364.4783 3.9578 0.0000 34950.8726 -53633.5541 306.2178 -88584.4267 -53447.1836 306.5853 -12023.8517 32.1407 455351.7071 5.5825 8.0082 SMD 2743700 -21.6326 -4.62678 -23.0164 0 -0 66.5199 PRESSURE: 2743700 -10957.7 126.033 325.333 126.033 -11963.8 107.515 293.458 103.089 -13326.6 GPRESSURE: 2743700 1102.83 171.307 134.359 21.0151 696.483 -90.0724 76.0382 -30.3272 -1005.83 PRESSAVG: 2743700 759.988 44.4416 -15.289 44.4416 422.035 183.221 -51.2974 179.493 -1199.34 GPRESSAVG: 2743700 763.292 46.7298 -29.0606 39.727 424.375 181.487 -39.223 188.694 -1194.75 ENERGY: 2743700 6322.4813 12225.1370 4990.4935 233.5531 -113633.8599 1277.5648 2.4488 0.0000 34902.1898 -53679.9918 305.7913 -88582.1815 -53499.0724 307.2092 -12082.6819 264.4924 455643.3257 -5.7718 -2.3613 SMD 2743800 -21.9758 -5.05805 -23.0439 0 -0 68.3614 PRESSURE: 2743800 -11530.1 -96.4526 104.716 -96.4526 -12540.8 84.4675 70.3567 86.0368 -13745.4 GPRESSURE: 2743800 338.68 -45.7204 101.62 24.1222 128.303 68.7575 -87.4282 -93.1539 -1510.59 PRESSAVG: 2743800 780.795 28.0237 62.6887 28.0237 454.503 128.261 32.8865 126.499 -1304.91 GPRESSAVG: 2743800 774.145 25.4322 73.0646 24.3746 461.425 123.617 12.4588 128.46 -1309.23 ENERGY: 2743800 6245.4974 12174.8815 4991.2861 237.4187 -113337.4678 1030.8042 4.2772 0.0000 34964.6100 -53688.6927 306.3382 -88653.3027 -53499.0999 306.3882 -12605.4227 -347.8693 456484.9583 -23.2030 -24.5528 SMD 2743900 -22.2531 -5.01337 -23.0006 0 -0 65.283 PRESSURE: 2743900 -11494.7 10.0503 76.2916 10.0503 -11641.9 272.374 37.8695 276.216 -13394.1 GPRESSURE: 2743900 709.191 -137.405 154.384 135.113 634.297 92.0792 -80.2624 298.002 -1211.8 PRESSAVG: 2743900 755.19 49.0054 31.417 49.0054 493.838 176.01 -6.01629 179.831 -1208.66 GPRESSAVG: 2743900 751.984 46.7171 38.1692 52.6686 487.046 187.72 9.13468 178.297 -1207.18 ENERGY: 2743900 6283.5678 12363.8674 5006.2835 244.7838 -113643.6788 1185.8511 3.8029 0.0000 34887.3207 -53668.2016 305.6610 -88555.5223 -53484.1680 306.6051 -12176.8959 43.8960 455810.0634 13.4546 10.6175 SMD 2744000 -21.8634 -4.78754 -23.0322 0 -0 67.4116 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2744000 -11205.7 -187.594 -155.58 -187.594 -11228.2 310.056 -196.859 305.821 -13203.3 GPRESSURE: 2744000 1098.18 -197.712 -59.2429 -185.49 1082.34 173.494 -60.4389 258.422 -1000.97 PRESSAVG: 2744000 792.944 -26.0277 -2.37584 -26.0277 439.987 202.47 -44.2337 199.81 -1260.88 GPRESSAVG: 2744000 799.883 -20.8979 -5.60962 -35.8818 430.152 207.479 -50.3907 191.965 -1259.13 TIMING: 2744000 CPU: 63834.3, 0.023224/step Wall: 63834.3, 0.023224/step, 21.0049 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2744000 6281.4819 12160.5509 4987.0286 266.1535 -113634.5580 1203.8791 4.0489 0.0000 34913.0404 -53818.3748 305.8863 -88731.4152 -53633.2564 306.0136 -11879.0387 393.1816 455042.1461 -9.3161 -9.6976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2744000 WRITING COORDINATES TO DCD FILE AT STEP 2744000 WRITING COORDINATES TO RESTART FILE AT STEP 2744000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2744000 FINISHED WRITING RESTART VELOCITIES SMD 2744100 -21.6014 -5.62257 -22.8026 0 -0 51.3846 PRESSURE: 2744100 -11020.2 -185.741 135.341 -185.741 -11555.4 285.139 93.8846 273.594 -13840.5 GPRESSURE: 2744100 970.757 -67.9164 194.222 30.4431 521.983 210.885 132.014 114.187 -1507.48 PRESSAVG: 2744100 786.682 -130.514 16.6382 -130.514 480.77 148.564 -27.0019 138.85 -1238.12 GPRESSAVG: 2744100 781.308 -132.416 16.2592 -119.94 485.375 149.647 -23.4316 146.105 -1243.02 ENERGY: 2744100 6308.2893 12177.1375 5026.7582 228.0525 -113640.9491 1224.0262 4.0899 0.0000 34874.0198 -53798.5756 305.5445 -88672.5955 -53614.6827 306.8398 -12138.7046 -4.9132 455356.4168 9.7772 7.8873 SMD 2744200 -21.4768 -5.14072 -23.1227 0 -0 73.5604 PRESSURE: 2744200 -10906.8 6.82875 -268.858 6.82875 -11338.9 387.713 -305.264 379.314 -13374.3 GPRESSURE: 2744200 1031.54 84.1607 -188.504 117.869 758.212 244.033 -235.457 251.685 -1159.69 PRESSAVG: 2744200 730.417 -153.538 6.73682 -153.538 563.436 204.435 -32.0713 193.05 -1380.14 GPRESSAVG: 2744200 725.962 -153.043 -4.63344 -157.658 567.038 196.053 -29.9696 184.483 -1376.99 ENERGY: 2744200 6362.0306 12105.6549 4987.9549 236.4170 -113831.6810 1355.8795 4.0862 0.0000 34985.7021 -53793.9557 306.5230 -88779.6579 -53612.3386 306.6608 -11873.3210 210.0224 456164.4878 -28.7622 -27.9967 LDB: ============= START OF LOAD BALANCING ============== 63883.4 LDB: ============== END OF LOAD BALANCING =============== 63883.4 SMD 2744300 -21.8807 -5.07647 -23.3314 0 -0 87.9852 PRESSURE: 2744300 -11826.2 61.971 -289.659 61.971 -11783.1 61.3507 -330.436 51.9058 -13548 GPRESSURE: 2744300 176.778 178.444 -198.232 211.795 252.611 41.8531 -58.3315 -18.021 -1802.97 PRESSAVG: 2744300 677.509 -109.865 -113.536 -109.865 568.656 121.596 -152.105 112.827 -1195.41 GPRESSAVG: 2744300 684.238 -111.497 -104.526 -99.1135 567.562 122.245 -147.182 117.719 -1196.39 ENERGY: 2744300 6304.3852 12307.7327 4932.7345 267.7549 -113410.4656 1014.3488 4.1070 0.0000 34842.8716 -53736.5309 305.2716 -88579.4025 -53547.4407 306.3241 -12385.7410 -457.8616 456712.5666 16.9195 18.4697 LDB: ============= START OF LOAD BALANCING ============== 63885.8 LDB: TIME 63885.8 LOAD: AVG 1.53469 MAX 1.57017 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25234 LDB: TIME 63885.8 LOAD: AVG 1.53469 MAX 1.57017 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25234 LDB: ============== END OF LOAD BALANCING =============== 63885.8 SMD 2744400 -21.8916 -4.96888 -23.1645 0 -0 76.3197 PRESSURE: 2744400 -11649.5 -304.035 -528.093 -304.035 -11411.5 38.6848 -577.093 42.3444 -13055.4 GPRESSURE: 2744400 519.681 -105.189 -353.493 -109.825 791.832 -32.1681 -361.972 210.354 -1053.38 PRESSAVG: 2744400 648.486 -171.812 -120.289 -171.812 501.185 38.9644 -165.29 34.6412 -1130.98 GPRESSAVG: 2744400 652.829 -164.219 -111.381 -186.522 500.625 37.3754 -172.774 26.9933 -1131.36 ENERGY: 2744400 6314.3602 12120.2353 4903.9369 245.7376 -113626.8965 1239.5931 5.1603 0.0000 35069.9480 -53727.9252 307.2611 -88797.8732 -53540.8609 306.6140 -12038.8387 86.0448 456317.9796 6.2293 7.3635 SMD 2744500 -21.8816 -4.49152 -23.1078 0 -0 72.3165 PRESSURE: 2744500 -11453.9 -417.029 -77.3034 -417.029 -11204.3 55.3341 -123.05 59.6284 -13034.4 GPRESSURE: 2744500 774.662 -281.225 -139.003 -244.782 882.484 13.9491 -38.633 -4.13253 -1245.45 PRESSAVG: 2744500 641.808 -47.2882 -90.4034 -47.2882 560.066 42.8305 -137.95 46.5714 -1234.83 GPRESSAVG: 2744500 636.855 -60.1219 -100.758 -28.7389 557.421 45.6557 -133.668 58.6783 -1228.68 ENERGY: 2744500 6366.0374 12309.8483 4990.4704 248.2496 -113798.7044 1370.7451 4.1927 0.0000 34774.9468 -53734.2143 304.6765 -88509.1610 -53555.7827 307.1043 -11897.5479 137.2307 455581.1418 -10.9848 -11.4674 SMD 2744600 -21.8428 -4.09336 -23.3206 0 -0 87.0262 PRESSURE: 2744600 -11590 -159.435 -1.94721 -159.435 -11760.9 -249.189 -35.0106 -240.718 -13574.9 GPRESSURE: 2744600 375.351 57.8444 178.096 -57.9262 406.678 159.833 -31.1021 -125.798 -1363.94 PRESSAVG: 2744600 750.77 -47.4099 -107.662 -47.4099 581.267 -2.48051 -146.613 7.17995 -1279.77 GPRESSAVG: 2744600 754.148 -43.9734 -99.7023 -56.2726 587 5.14747 -149.776 1.80829 -1280.63 ENERGY: 2744600 6313.6911 12226.0787 4962.7461 247.6902 -113704.5530 1282.1590 2.5918 0.0000 34957.0650 -53712.5312 306.2721 -88669.5962 -53528.0861 307.1400 -12308.5852 -193.9688 456772.1551 17.4218 20.1731 SMD 2744700 -21.5056 -4.48687 -23.2561 0 -0 82.4802 PRESSURE: 2744700 -11552.5 5.11513 -254.094 5.11513 -11075.5 -88.6243 -287.14 -80.931 -12810.4 GPRESSURE: 2744700 648.767 100.508 -24.1701 -27.7236 914.82 -70.1409 -42.1509 94.5635 -638.225 PRESSAVG: 2744700 695.609 -153.826 -124.279 -153.826 491.241 -34.9828 -157.043 -25.1408 -1233.43 GPRESSAVG: 2744700 697.895 -161.168 -128.263 -153.349 492.879 -44.0198 -154.532 -24.8194 -1233.54 ENERGY: 2744700 6322.1029 12244.7990 4952.5569 232.0643 -113550.5703 1268.3642 3.4140 0.0000 34849.1949 -53678.0742 305.3270 -88527.2691 -53495.6365 306.0103 -11812.8032 308.4540 456923.3326 -15.5282 -14.2544 SMD 2744800 -21.359 -5.0811 -23.0473 0 -0 67.9021 PRESSURE: 2744800 -11882.8 -415.245 -450.26 -415.245 -11580 277.948 -499.095 275.205 -13482.3 GPRESSURE: 2744800 645.795 -125.969 -247.155 -209.692 476.908 248.157 -306.395 42.2362 -1197.35 PRESSAVG: 2744800 617.073 -181.367 -60.9837 -181.367 542.167 -5.10796 -100.597 -3.63512 -1245.52 GPRESSAVG: 2744800 619.229 -169.406 -54.0923 -193.059 544.647 -4.59138 -104.326 -2.23307 -1248.14 ENERGY: 2744800 6326.5479 12258.0451 4980.7520 245.1947 -113672.3929 1311.2206 4.5978 0.0000 34935.5850 -53610.4499 306.0839 -88546.0348 -53424.8589 306.5435 -12315.0370 -24.8835 456625.0873 -28.7605 -28.0893 SMD 2744900 -21.4932 -4.99338 -23.2589 0 -0 82.5335 PRESSURE: 2744900 -11668.4 -240.052 -227.766 -240.052 -11723.8 334.189 -273.426 333.85 -13354.1 GPRESSURE: 2744900 966.531 -120.316 -172.869 -208.227 549.792 149.282 -278.052 62.4049 -884.354 PRESSAVG: 2744900 700.419 -192.224 -38.7948 -192.224 653.428 84.8688 -83.1622 83.1607 -1267.55 GPRESSAVG: 2744900 698.405 -187.797 -48.2731 -182.297 647.988 85.5911 -81.4931 82.9114 -1266.09 ENERGY: 2744900 6332.7329 12331.9723 4933.2107 250.6855 -113855.0931 1417.4480 4.0195 0.0000 34982.8875 -53602.1367 306.4983 -88585.0242 -53431.1437 306.7988 -12248.7379 210.6562 456332.3691 28.7659 26.7689 SMD 2745000 -21.5642 -4.67716 -23.3908 0 -0 91.629 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2745000 -12438 52.6872 -220.673 52.6872 -11424.1 197.11 -245.462 190.87 -13106 GPRESSURE: 2745000 393.181 30.8701 -138.174 130.058 661.166 58.1787 -212.356 40.7582 -757.272 PRESSAVG: 2745000 567.353 -80.0234 -10.263 -80.0234 532.871 39.4681 -47.4485 33.2949 -1104.11 GPRESSAVG: 2745000 565.069 -79.5374 -2.29313 -90.1227 537.78 32.2011 -54.3151 39.3683 -1105.99 TIMING: 2745000 CPU: 63857.7, 0.0233855/step Wall: 63857.7, 0.0233855/step, 21.1444 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2745000 6394.5971 12298.1316 4935.8359 249.3175 -113839.0972 1423.4465 2.2991 0.0000 34988.0281 -53547.4416 306.5433 -88535.4696 -53366.5334 307.5818 -12322.7189 99.0252 455529.2757 -1.2953 -1.0477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2745000 WRITING COORDINATES TO DCD FILE AT STEP 2745000 WRITING COORDINATES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART VELOCITIES SMD 2745100 -21.4453 -4.97533 -23.351 0 -0 88.7965 PRESSURE: 2745100 -11816.9 -353.059 -442.12 -353.059 -11361.3 72.3517 -462.913 63.1996 -13749.5 GPRESSURE: 2745100 843.519 -82.2865 -438.751 -60.5465 664.272 -42.0572 -437.902 -5.2412 -1329.68 PRESSAVG: 2745100 665.488 -113.633 -107.524 -113.633 565.777 105.217 -132.92 99.1553 -1261.72 GPRESSAVG: 2745100 659.702 -123.792 -117.188 -99.5417 561.39 109.612 -118.691 84.6953 -1258.65 ENERGY: 2745100 6337.6075 12237.9125 4944.5124 245.7551 -113695.4774 1318.3725 1.9545 0.0000 35057.6866 -53551.6763 307.1536 -88609.3628 -53373.2872 307.7168 -12309.2193 59.3694 455999.6883 -10.1532 -12.5202 SMD 2745200 -21.0927 -4.85671 -23.3593 0 -0 89.3014 PRESSURE: 2745200 -11767 -231.501 -193.922 -231.501 -11589.8 38.3531 -217.427 31.164 -14229.6 GPRESSURE: 2745200 409.247 -113.146 -11.2708 -159.281 349.271 4.49777 -281.773 -12.3562 -2001.32 PRESSAVG: 2745200 724.581 -155.039 -99.6838 -155.039 648.5 -10.2083 -120.924 -19.3887 -1303.41 GPRESSAVG: 2745200 718.707 -146.192 -86.5513 -150.75 643.208 -15.2196 -129.454 1.03256 -1308.75 ENERGY: 2745200 6331.1223 12307.1254 4968.5443 235.4506 -113533.4276 1214.8424 1.5926 0.0000 35004.0594 -53470.6907 306.6838 -88474.7500 -53293.0581 308.3269 -12528.7814 -414.2690 457298.6349 23.2243 17.7221 SMD 2745300 -20.891 -4.90704 -22.7915 0 -0 49.7795 PRESSURE: 2745300 -11471.8 -533.622 -282.02 -533.622 -10838.3 239.884 -306.704 227.803 -13321.8 GPRESSURE: 2745300 681.01 -375.947 -144.877 -448.773 893.444 82.9825 -318.843 -13.5401 -1079.3 PRESSAVG: 2745300 603.748 -155.544 -2.45111 -155.544 561.171 155.691 -26.3698 144.738 -1243.63 GPRESSAVG: 2745300 614.294 -156.189 -5.70894 -165.016 571.073 160.553 -20.8122 128.354 -1239.81 ENERGY: 2745300 6263.5008 12395.3743 4963.7724 241.1449 -113582.9817 1322.2940 2.0261 0.0000 34929.7589 -53465.1103 306.0328 -88394.8692 -53288.5339 307.3467 -11877.3035 165.0511 456416.6653 -26.2364 -18.1468 SMD 2745400 -21.3987 -5.09075 -23.206 0 -0 78.513 PRESSURE: 2745400 -12169.3 -469.262 111.148 -469.262 -12135.6 62.8159 89.3038 56.8129 -13848.8 GPRESSURE: 2745400 181.086 -250.797 108.615 -383.89 130.129 -52.9397 76.9222 -171.075 -1722.33 PRESSAVG: 2745400 755.432 -204.267 -44.6144 -204.267 530.943 97.4774 -76.1822 87.6061 -1276.05 GPRESSAVG: 2745400 758.844 -205.793 -45.9448 -206.542 528.922 98.8077 -87.5673 86.9236 -1282.56 ENERGY: 2745400 6335.4502 12244.1545 4986.0492 239.6725 -113322.2373 1037.9986 1.9737 0.0000 35076.7180 -53400.2206 307.3204 -88476.9387 -53214.8990 307.7870 -12717.9114 -470.3717 455903.5292 3.4415 1.7367 SMD 2745500 -21.4329 -4.9203 -23.0087 0 -0 64.7307 PRESSURE: 2745500 -11211.9 -571.779 -405.776 -571.779 -11729.7 136.882 -427.412 133.003 -13621.6 GPRESSURE: 2745500 1057.41 -347.897 -257.086 -260.185 695.689 -62.9655 -179.551 -36.012 -1318.31 PRESSAVG: 2745500 691.884 -212.002 -76.781 -212.002 638.428 148.41 -102.077 141.125 -1338.46 GPRESSAVG: 2745500 698.621 -215.192 -74.9502 -203.677 632.741 151.945 -98.1462 143.746 -1337.43 ENERGY: 2745500 6370.3665 12273.4103 4973.2778 230.2218 -113657.0165 1284.2482 2.0276 0.0000 35165.6035 -53357.8607 308.0991 -88523.4643 -53175.4724 307.9733 -12187.7524 144.9311 454532.7822 -2.7157 -2.0226 SMD 2745600 -20.9271 -4.76022 -23.116 0 -0 72.1221 PRESSURE: 2745600 -11674.7 47.9545 463.47 47.9545 -11982.3 0.593372 437.721 -2.92933 -13407.9 GPRESSURE: 2745600 437.843 -247.617 294.595 46.5439 493.051 -212.939 298.968 -93.0371 -1201.34 PRESSAVG: 2745600 638.443 -187.469 -2.00559 -187.469 454.293 26.4187 -27.909 22.833 -1146.84 GPRESSAVG: 2745600 631.569 -183.242 -2.04421 -192.519 462.008 27.8596 -21.2308 32.0188 -1149.75 ENERGY: 2745600 6314.6415 12297.5012 4943.2470 244.5285 -113337.9257 1092.0502 2.5094 0.0000 35164.1404 -53279.3076 308.0863 -88443.4479 -53094.0371 308.2761 -12354.9541 -90.1481 455294.6143 -18.0355 -18.7234 SMD 2745700 -20.5051 -4.7465 -23.3002 0 -0 84.8483 PRESSURE: 2745700 -11388 -64.5361 -27.7884 -64.5361 -11931.2 -260.809 -52.7424 -253.948 -13577.6 GPRESSURE: 2745700 871.013 45.7866 -17.1403 -15.9194 593.343 -327.759 -10.8058 -232.954 -1250.21 PRESSAVG: 2745700 760.643 -138.202 -51.0888 -138.202 537.459 123.32 -72.2523 124.972 -1326.98 GPRESSAVG: 2745700 756.391 -141.711 -67.0593 -142.326 528.712 118.399 -71.6118 122.759 -1319.61 ENERGY: 2745700 6325.3631 12259.8350 4980.1775 234.5402 -113419.9217 1204.6042 1.9985 0.0000 35170.7208 -53242.6825 308.1440 -88413.4033 -53056.1465 308.4563 -12298.9343 71.3809 455466.6921 -9.6271 -11.5038 SMD 2745800 -21.0346 -5.00802 -23.4543 0 -0 95.4843 PRESSURE: 2745800 -12058 -11.7505 -161.648 -11.7505 -11960.9 33.0949 -188.113 32.6349 -13798.2 GPRESSURE: 2745800 425.453 -68.0056 -48.176 42.104 309.099 142.246 -306.852 182.229 -1693.02 PRESSAVG: 2745800 801.082 -141.243 -61.5143 -141.243 522.851 47.1461 -90.2985 49.0095 -1198.83 GPRESSAVG: 2745800 807.087 -137.24 -44.6759 -142.388 522.782 53.9545 -96.6917 50.2025 -1204.47 ENERGY: 2745800 6336.5461 12222.5118 5007.8400 241.9947 -113430.9831 1059.7805 1.7092 0.0000 35279.2044 -53281.3964 309.0944 -88560.6009 -53102.6902 308.6644 -12605.6985 -319.4896 456130.5855 41.7007 41.7998 SMD 2745900 -21.628 -4.51302 -23.0539 0 -0 67.5953 PRESSURE: 2745900 -11286.4 -328.993 125.314 -328.993 -11461.9 375.408 90.5193 373.156 -12813.1 GPRESSURE: 2745900 766.852 -94.5379 -100.709 -223.324 724.067 227.222 -150.147 351.105 -853.274 PRESSAVG: 2745900 605.465 -88.7092 -79.3352 -88.7092 445.132 115.229 -113.08 114.136 -1213.83 GPRESSAVG: 2745900 607.994 -90.4684 -85.4 -82.3032 442.77 105.668 -112.471 106.989 -1210.56 ENERGY: 2745900 6368.4298 12277.5886 5028.7463 249.3346 -113491.4470 1238.9536 2.5626 0.0000 35103.6447 -53222.1869 307.5563 -88325.8316 -53043.4512 308.1923 -11853.7960 212.5484 456170.7834 -54.4099 -53.2645 SMD 2746000 -21.6704 -4.92519 -22.8667 0 -0 54.5184 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2746000 -11772.1 -184.081 154.196 -184.081 -11889.5 321.714 122.716 323.63 -13140.1 GPRESSURE: 2746000 337.332 -82.9813 52.7854 -163.12 206.213 255.322 24.8178 303.295 -1206.18 PRESSAVG: 2746000 692.317 -92.4925 19.2562 -92.4925 557.362 137.756 -11.6258 138.854 -1201.86 GPRESSAVG: 2746000 679.203 -99.0027 24.5194 -99.0773 572.516 138.079 -18.5479 144.678 -1199.86 TIMING: 2746000 CPU: 63881, 0.0233419/step Wall: 63881, 0.0233419/step, 21.0984 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2746000 6363.7229 12204.1486 4946.3099 249.1463 -113298.9970 1222.3734 1.8759 0.0000 35204.0511 -53107.3689 308.4360 -88311.4199 -52924.2984 309.0872 -12267.2810 -220.8791 456823.4790 15.9405 17.2848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2746000 WRITING COORDINATES TO DCD FILE AT STEP 2746000 WRITING COORDINATES TO RESTART FILE AT STEP 2746000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2746000 FINISHED WRITING RESTART VELOCITIES SMD 2746100 -21.6311 -5.5852 -22.2374 0 -0 10.7307 PRESSURE: 2746100 -10894.7 -215.598 151.79 -215.598 -11189.6 498.899 129.592 505.537 -13153.6 GPRESSURE: 2746100 1150.28 -168.496 -17.536 -331.718 949.778 398.489 154.208 182.815 -1086.14 PRESSAVG: 2746100 652.376 -117.961 -11.2085 -117.961 569.82 167.753 -39.9296 172.928 -1234.27 GPRESSAVG: 2746100 664.567 -108.973 -14.283 -115.989 566.097 158.312 -36.8262 170.215 -1237.68 ENERGY: 2746100 6301.0887 12196.5724 4993.8958 252.8273 -113244.1205 1061.2361 1.8570 0.0000 35288.1073 -53148.5359 309.1724 -88436.6431 -52963.9094 308.5575 -11745.9583 337.9702 457119.1938 -4.0257 -2.3385 SMD 2746200 -21.2121 -5.19461 -22.1203 0 -0 2.52466 PRESSURE: 2746200 -10978.3 257.079 -190.714 257.079 -11426.3 366.083 -235.008 377.522 -13252.8 GPRESSURE: 2746200 1062.62 39.955 -217.038 130.881 822.117 173.053 -49.374 188.893 -1053.31 PRESSAVG: 2746200 627.563 -7.16909 -129.431 -7.16909 513.068 139.941 -164.661 150.208 -1036.63 GPRESSAVG: 2746200 624.398 -11.583 -128.535 -15.7329 505.544 159.615 -162.07 146.931 -1036.99 ENERGY: 2746200 6371.4084 12182.8082 4943.5569 269.3523 -113403.4872 1402.3437 4.8274 0.0000 35044.5491 -53184.6412 307.0385 -88229.1903 -53000.3101 308.1896 -11885.7716 277.1440 457162.2939 34.6665 30.9856 SMD 2746300 -21.2855 -4.86508 -22.6591 0 -0 39.8862 PRESSURE: 2746300 -11243.6 -7.26743 283.743 -7.26743 -11923.5 442.458 241.599 439.456 -13111.1 GPRESSURE: 2746300 945.582 -8.01571 279.962 -80.3385 560.268 163.772 123.693 78.6772 -963.177 PRESSAVG: 2746300 586.989 -39.9912 -2.09145 -39.9912 480.068 196.697 -42.4304 198.31 -1206.32 GPRESSAVG: 2746300 577.931 -38.0977 -7.76407 -33.2861 492.336 193.213 -29.5453 198.568 -1203.32 ENERGY: 2746300 6318.3028 12162.6776 4959.7391 262.4999 -113382.5401 1320.2460 4.2583 0.0000 35226.0728 -53128.7436 308.6289 -88354.8164 -52942.4230 308.3747 -12092.7327 180.8911 457316.8204 -46.4218 -44.3494 SMD 2746400 -21.9558 -4.73728 -22.7623 0 -0 46.9871 PRESSURE: 2746400 -11796 104.423 19.4462 104.423 -11894.1 250.538 -21.6292 243.084 -13560.3 GPRESSURE: 2746400 501.356 264.256 -36.6539 -114.461 364.9 255.537 31.4165 18.5258 -1305.13 PRESSAVG: 2746400 598.68 -4.94581 61.9093 -4.94581 556.182 192.878 21.8628 187.003 -1036.28 GPRESSAVG: 2746400 598.892 -5.37006 63.8953 -9.33029 550.303 189.822 10.8355 184.322 -1035.79 ENERGY: 2746400 6426.8025 12278.9376 5017.0740 236.7605 -113647.6176 1360.7077 2.6834 0.0000 35188.8870 -53135.7649 308.3031 -88324.6519 -52949.2534 308.8973 -12416.8113 -146.2900 457435.0102 39.5268 37.8004 SMD 2746500 -22.4755 -5.04635 -23.3859 0 -0 90.2452 PRESSURE: 2746500 -11849.9 20.652 2.68633 20.652 -12338.3 297.757 -47.4069 298.102 -13547.6 GPRESSURE: 2746500 401.041 -10.521 151.293 -3.46687 238.818 233.889 -20.2586 161.796 -1279.82 PRESSAVG: 2746500 715.776 -44.0895 36.6913 -44.0895 454.391 286.249 -10.586 284.499 -1171.24 GPRESSAVG: 2746500 715.475 -42.2211 36.9788 -36.9993 451.577 286.522 -12.8565 292.618 -1174.66 ENERGY: 2746500 6370.9631 12302.1782 5056.0237 252.4092 -113515.3954 1134.3098 4.8664 0.0000 35158.5755 -53236.0694 308.0376 -88394.6449 -53052.5593 308.5711 -12578.5882 -213.3214 457132.7077 -0.3587 -2.5375 SMD 2746600 -22.4735 -4.67799 -23.7717 0 -0 116.981 PRESSURE: 2746600 -11608 -67.6426 363.151 -67.6426 -11978.4 142.14 310.096 148.354 -13013.2 GPRESSURE: 2746600 747.962 -18.0717 181.535 47.4676 421.471 9.14115 75.2709 -156.102 -1067 PRESSAVG: 2746600 640.859 -108.921 50.1902 -108.921 464.933 164.581 1.922 164.829 -1098.97 GPRESSAVG: 2746600 643.202 -125.805 44.3196 -98.021 462.318 158.2 3.44265 159.541 -1101.61 ENERGY: 2746600 6371.4697 12210.7180 4985.1853 255.3222 -113472.2472 1296.9735 5.1140 0.0000 35167.2899 -53180.1747 308.1139 -88347.4646 -52995.3118 308.0662 -12199.8804 34.1442 457318.9383 2.2735 1.3035 SMD 2746700 -22.6777 -4.34856 -23.234 0 -0 79.5548 PRESSURE: 2746700 -11136 -471.225 19.3595 -471.225 -11665.8 -80.4876 -45.7014 -67.8588 -13425.5 GPRESSURE: 2746700 914.107 -352.398 59.8683 -218.985 516.616 -30.9542 -51.8104 -91.7212 -1509.15 PRESSAVG: 2746700 674.971 -130.346 126.081 -130.346 538.703 175.026 64.9491 186.101 -1169.32 GPRESSAVG: 2746700 669.761 -118.593 123.541 -136.704 538.382 176.712 63.1902 181.603 -1168.19 ENERGY: 2746700 6333.6683 12097.0311 4970.1415 249.8348 -113337.3181 1227.2993 7.8268 0.0000 35379.0659 -53072.4503 309.9694 -88451.5162 -52881.6882 308.4386 -12075.7544 -26.1421 457515.9559 14.7849 13.3170 SMD 2746800 -22.6327 -3.97499 -23.1138 0 -0 71.1296 PRESSURE: 2746800 -11022.1 -35.419 181.26 -35.419 -12042.5 499.575 144.99 504.086 -13188.9 GPRESSURE: 2746800 792.956 -46.0382 115.037 -58.6494 199.012 260.892 432.434 454.039 -1247.61 PRESSAVG: 2746800 742.931 -126.554 46.5634 -126.554 464.733 131.171 0.617914 139.527 -1180.37 GPRESSAVG: 2746800 745.117 -130.029 62.635 -124.725 462.467 131.989 10.0369 143.627 -1179.78 ENERGY: 2746800 6368.4335 12284.1424 4931.7358 264.7624 -113170.8989 1001.1347 3.3235 0.0000 35349.7946 -52967.5718 309.7129 -88317.3664 -52782.4683 309.2942 -12084.5094 -85.2150 458004.8949 9.0967 9.2675 SMD 2746900 -22.2491 -3.73028 -23.1755 0 -0 75.3465 PRESSURE: 2746900 -11264.8 -514.827 197.965 -514.827 -11602.6 365.614 159.615 360.32 -13057.7 GPRESSURE: 2746900 813.245 -172.355 64.6574 -335.78 597.494 19.5626 -36.9827 127.055 -940.3 PRESSAVG: 2746900 693.295 -123.801 15.8269 -123.801 440.341 144.58 -20.7692 142.402 -1187.98 GPRESSAVG: 2746900 694.944 -121.313 10.512 -128.422 444.157 141.014 -30.6701 142.032 -1180.81 ENERGY: 2746900 6425.2484 12110.0768 4935.9583 267.4379 -113174.5150 1259.8929 3.0032 0.0000 35133.3270 -53039.5705 307.8164 -88172.8975 -52861.9159 309.2453 -11975.0501 156.8130 458027.4698 -18.1151 -13.9040 SMD 2747000 -21.975 -3.62034 -23.1278 0 -0 71.9679 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2747000 -11232.4 -476.313 264.29 -476.313 -11464.3 129.655 239.739 124.809 -12884 GPRESSURE: 2747000 1117.85 -210.236 329.629 -502.789 513.96 84.7111 -48.9474 167.758 -864.763 PRESSAVG: 2747000 727.436 -171.483 -86.2547 -171.483 501.447 176.129 -115.034 169.535 -1300.11 GPRESSAVG: 2747000 730.056 -167.879 -102.577 -168.987 500.909 184.768 -110.359 175.068 -1300.82 TIMING: 2747000 CPU: 63904.5, 0.0234319/step Wall: 63904.5, 0.0234319/step, 21.1733 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2747000 6387.4854 12376.2072 4950.6053 244.5125 -113299.3313 1334.2544 1.3991 0.0000 35024.2952 -52980.5723 306.8611 -88004.8675 -52795.2420 308.6548 -11860.2450 255.6836 458057.0304 -23.7420 -23.2857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2747000 WRITING COORDINATES TO DCD FILE AT STEP 2747000 WRITING COORDINATES TO RESTART FILE AT STEP 2747000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2747000 FINISHED WRITING RESTART VELOCITIES SMD 2747100 -21.9392 -3.81668 -23.0446 0 -0 66.118 PRESSURE: 2747100 -12459.2 -161.949 -7.99588 -161.949 -11739.5 328.537 -29.2964 330.069 -13713.1 GPRESSURE: 2747100 -22.9132 -96.6155 -38.2993 -65.3838 85.4633 218.24 -115.749 361.805 -1545.86 PRESSAVG: 2747100 676.481 -179.506 -92.021 -179.506 477.366 174.783 -116.219 172.634 -1175.61 GPRESSAVG: 2747100 676.565 -183.136 -76.3016 -174.236 476.462 167.265 -114.667 173.806 -1174.44 ENERGY: 2747100 6340.6161 12288.2429 5003.0650 246.6228 -113306.3579 1125.1412 1.9169 0.0000 35312.9492 -52987.8039 309.3901 -88300.7530 -52795.8531 308.7842 -12637.2620 -494.4383 457561.0085 -7.2552 -7.1387 SMD 2747200 -22.3469 -4.37584 -23.5461 0 -0 100.889 PRESSURE: 2747200 -11873.7 -59.4488 68.2874 -59.4488 -12021.8 324.595 41.0436 329.315 -13559.1 GPRESSURE: 2747200 344.182 60.628 -48.1498 117.911 -7.63609 229.736 -92.8812 463.915 -1498.48 PRESSAVG: 2747200 668.219 -74.4083 50.088 -74.4083 453.128 125.236 22.4495 128.321 -1116.22 GPRESSAVG: 2747200 670.97 -68.8939 50.1082 -76.3343 457.189 121.482 21.035 127.561 -1124.19 ENERGY: 2747200 6395.9613 12263.9956 5016.1547 234.9386 -113087.2156 1003.9651 1.9523 0.0000 35211.3982 -52958.8498 308.5004 -88170.2480 -52773.2204 309.2907 -12484.8789 -387.3115 456921.6290 1.7089 1.3227 SMD 2747300 -22.6532 -4.36934 -23.5283 0 -0 99.5866 PRESSURE: 2747300 -11174.4 -312.607 75.483 -312.607 -12168.6 -75.3308 58.8318 -79.6472 -13969.8 GPRESSURE: 2747300 838.532 -110.72 12.6556 -263.573 130.345 79.6123 -126.613 194.556 -1987.11 PRESSAVG: 2747300 795.504 -27.6541 -31.6036 -27.6541 525.582 78.1171 -56.5126 79.1042 -1296.08 GPRESSAVG: 2747300 788.039 -20.4595 -26.2116 -31.9613 531.583 90.9582 -63.2214 82.2898 -1292.12 ENERGY: 2747300 6419.6885 12118.6808 4970.7024 253.2543 -113381.2892 1267.8581 1.7887 0.0000 35378.7766 -52970.5399 309.9668 -88349.3164 -52777.7096 309.6655 -12437.5879 -339.4126 457829.7288 8.3349 9.1674 SMD 2747400 -22.6674 -4.47366 -23.0385 0 -0 65.4841 PRESSURE: 2747400 -11048.2 -196.342 271.666 -196.342 -11232.2 -1.32304 250.31 -10.12 -13241.8 GPRESSURE: 2747400 1159.6 -116.456 178.72 -164.269 1030.84 29.5814 82.1709 -92.9357 -1085.46 PRESSAVG: 2747400 753.886 -181.146 41.0922 -181.146 531.42 87.1837 23.2279 79.0789 -1333.72 GPRESSAVG: 2747400 757.971 -191.662 25.9078 -175.591 522.677 87.1867 36.7022 70.4226 -1335.33 ENERGY: 2747400 6263.1840 12193.9076 4985.1672 257.2408 -113216.5932 1371.0213 2.7841 0.0000 35214.4294 -52928.8588 308.5269 -88143.2883 -52741.3671 309.7783 -11840.7638 368.3241 456802.3832 -16.1363 -18.2270 SMD 2747500 -22.2423 -4.21629 -22.9631 0 -0 60.1747 PRESSURE: 2747500 -11842 -259.207 -28.4252 -259.207 -12049.1 -257.402 -59.686 -257.212 -13554.4 GPRESSURE: 2747500 476.193 -214.187 66.6273 -153.588 338.206 -314.512 74.3915 -85.0131 -1246.92 PRESSAVG: 2747500 618.661 -43.7706 -56.7726 -43.7706 644.761 37.9576 -79.942 33.4159 -1213.24 GPRESSAVG: 2747500 621.884 -54.5028 -42.2869 -43.9846 652.969 25.6588 -84.8181 40.6637 -1216.27 ENERGY: 2747500 6509.9325 12197.8015 4995.7752 242.0162 -113311.9279 1212.7727 2.1932 0.0000 35263.2633 -52888.1733 308.9548 -88151.4367 -52710.1989 308.7133 -12481.8171 -144.1722 456458.7205 16.7266 19.5269 SMD 2747600 -22.561 -3.895 -23.1352 0 -0 72.067 PRESSURE: 2747600 -11220 -308.033 -217.834 -308.033 -11518.1 -119.232 -238.119 -111.756 -13851.7 GPRESSURE: 2747600 911.606 -75.1245 -236.136 -180.623 455.57 -99.1726 -56.703 -189.419 -1498.28 PRESSAVG: 2747600 714.059 -171.822 89.3594 -171.822 630.013 56.3404 61.205 61.4443 -1348.33 GPRESSAVG: 2747600 698.387 -160.386 84.4733 -171.904 619.844 59.7904 66.3128 59.4907 -1341.35 ENERGY: 2747600 6456.0767 12272.3509 4965.5074 239.5182 -113167.6746 1182.5539 1.6305 0.0000 35223.5414 -52826.4956 308.6068 -88050.0369 -52639.6661 309.6975 -12196.5759 -43.6995 456652.5609 -1.4185 -7.7050 SMD 2747700 -22.8203 -3.50775 -23.4501 0 -0 93.8708 PRESSURE: 2747700 -11329.4 -14.6321 118.197 -14.6321 -11389.7 141.74 110.763 153.062 -13860.6 GPRESSURE: 2747700 694.075 -160.962 18.783 22.3783 406.915 88.185 81.6973 68.293 -1735.91 PRESSAVG: 2747700 843.041 -47.52 113.373 -47.52 567.886 22.1799 98.737 32.0588 -1382.44 GPRESSAVG: 2747700 850.572 -52.387 106.517 -49.7727 563.545 27.1613 94.3023 25.2481 -1383.27 ENERGY: 2747700 6337.3229 12248.1069 4983.2642 236.4202 -113249.2261 1202.7380 1.2523 0.0000 35367.1427 -52872.9789 309.8649 -88240.1215 -52694.7968 310.1630 -12193.2439 -211.6397 457360.8488 9.4942 10.2816 SMD 2747800 -22.3713 -3.56104 -23.1954 0 -0 76.1077 PRESSURE: 2747800 -11786.7 -445.656 361.665 -445.656 -10951.6 -61.8376 339.364 -58.0768 -13193.8 GPRESSURE: 2747800 616.785 -181.666 237.396 -269.799 721.117 -88.3489 54.6516 64.4633 -1213.18 PRESSAVG: 2747800 731.56 -64.1062 153.309 -64.1062 495.219 43.1967 140.107 50.472 -1256.29 GPRESSAVG: 2747800 736.849 -60.8461 154.422 -70.8602 506.318 48.3564 137.941 56.2548 -1253.61 ENERGY: 2747800 6363.9538 12131.3135 4963.7991 228.0521 -113092.5178 1273.8508 2.2735 0.0000 35347.6661 -52781.6090 309.6943 -88129.2750 -52593.8082 309.3986 -11977.3809 41.5725 455881.8600 -9.8361 -3.4797 SMD 2747900 -22.1043 -3.53863 -22.8235 0 -0 50.1987 PRESSURE: 2747900 -11360.8 -202.258 -179.475 -202.258 -11130.9 9.29757 -198.93 13.803 -13364.7 GPRESSURE: 2747900 999.576 93.0061 24.3684 -171.799 1054.93 154.734 -111.365 -89.4254 -1164.47 PRESSAVG: 2747900 659.402 -179.028 140.091 -179.028 601.083 -2.8253 116.723 3.52481 -1220.28 GPRESSAVG: 2747900 664.321 -172.059 142.171 -178.157 598.509 -9.88417 120.532 0.673566 -1225.49 ENERGY: 2747900 6364.8561 12282.5724 4999.6993 252.5058 -113148.7291 1260.4460 2.1730 0.0000 35100.4624 -52886.0140 307.5284 -87986.4764 -52703.2251 308.9283 -11952.1337 296.6767 456604.2236 13.4011 12.4480 SMD 2748000 -22.1463 -3.77155 -22.695 0 -0 41.1992 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2748000 -11673.6 -408.476 -256.926 -408.476 -11826.2 166.105 -279.262 170.918 -13679.7 GPRESSURE: 2748000 706.317 -273.588 -223.451 -254.217 376.832 210.067 -217.831 180.982 -1420.62 PRESSAVG: 2748000 770.785 -195.588 65.8592 -195.588 638.834 88.6808 46.9696 89.5401 -1366.92 GPRESSAVG: 2748000 762.866 -203.286 69.1989 -194.839 639.149 86.8076 39.7621 86.1574 -1363.45 TIMING: 2748000 CPU: 63927.9, 0.0234494/step Wall: 63927.9, 0.0234494/step, 21.1826 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2748000 6334.1845 12327.7510 5019.6269 231.1159 -113304.1485 1147.1300 2.7995 0.0000 35352.8970 -52888.6437 309.7401 -88241.5407 -52708.7934 309.7002 -12393.1705 -112.4899 456228.4945 14.2335 12.8552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2748000 WRITING COORDINATES TO DCD FILE AT STEP 2748000 WRITING COORDINATES TO RESTART FILE AT STEP 2748000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2748000 FINISHED WRITING RESTART VELOCITIES SMD 2748100 -22.5241 -3.81644 -22.5536 0 -0 31.3058 PRESSURE: 2748100 -11530.3 -315.062 246.12 -315.062 -11733.6 267.714 225.071 277.035 -13028.4 GPRESSURE: 2748100 951.721 -29.0359 171.85 -6.62173 460.328 48.0212 -6.6415 230.649 -997.559 PRESSAVG: 2748100 701.522 -212.838 37.7633 -212.838 678.569 69.0705 15.8779 73.3961 -1274.75 GPRESSAVG: 2748100 703.637 -210.546 38.0839 -209.426 670.233 66.0616 13.3677 69.0218 -1279.87 ENERGY: 2748100 6447.1657 12210.4357 4969.9582 240.0450 -113182.4018 1165.8673 3.8124 0.0000 35303.2840 -52841.8336 309.3054 -88145.1175 -52662.5703 310.4618 -12097.4300 138.1634 455961.9974 35.1121 31.3328 SMD 2748200 -22.9199 -3.6173 -22.2205 0 -0 8.09729 PRESSURE: 2748200 -11430.8 -170.333 -207.637 -170.333 -12150.2 -21.031 -223.879 -19.1842 -13344.8 GPRESSURE: 2748200 569.806 -97.25 -186.871 -178.33 171.983 132.777 -90.4229 -35.0109 -1292.33 PRESSAVG: 2748200 720.618 -202.737 8.9021 -202.737 455.5 -10.9094 -7.84614 -4.46629 -1248.55 GPRESSAVG: 2748200 719.204 -204.493 -1.39539 -198.804 460.588 -9.77999 -2.97301 8.07831 -1255.43 ENERGY: 2748200 6379.4238 12310.6111 5002.6309 262.9503 -113036.5926 1105.9804 1.8066 0.0000 35131.2110 -52841.9786 307.7978 -87973.1896 -52658.3767 310.3069 -12308.6114 -183.5148 456974.9661 -24.1444 -25.2125 LDB: ============= START OF LOAD BALANCING ============== 63977 LDB: ============== END OF LOAD BALANCING =============== 63977 SMD 2748300 -23.0991 -3.65907 -22.3281 0 -0 15.5016 PRESSURE: 2748300 -11314.9 -151.126 -215.455 -151.126 -11629.9 -104.796 -231.69 -100.836 -13521.7 GPRESSURE: 2748300 581.938 -290.981 -93.568 -165.83 506.954 7.36172 -161.311 9.66339 -1466.38 PRESSAVG: 2748300 845.927 -139.405 -53.203 -139.405 478.393 95.6207 -68.3683 99.3028 -1381.77 GPRESSAVG: 2748300 839.871 -142.431 -50.4493 -137.779 478.985 102.05 -68.0995 97.5384 -1370.93 ENERGY: 2748300 6440.5499 12124.8337 4970.6350 240.5527 -113218.9383 1309.6899 1.9402 0.0000 35270.5567 -52860.1803 309.0187 -88130.7370 -52676.5615 309.3303 -12155.5120 -125.8288 456949.7989 -19.1495 -17.3578 LDB: ============= START OF LOAD BALANCING ============== 63979.4 LDB: TIME 63979.4 LOAD: AVG 1.55102 MAX 1.6149 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26624 LDB: TIME 63979.4 LOAD: AVG 1.55102 MAX 1.6149 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26624 LDB: ============== END OF LOAD BALANCING =============== 63979.4 SMD 2748400 -22.6573 -3.611 -22.7531 0 -0 44.9603 PRESSURE: 2748400 -10969.6 -573.947 -459.556 -573.947 -11671.6 99.1426 -495.838 104.923 -13091.5 GPRESSURE: 2748400 673.678 -214.241 -160.981 -464.595 358.122 102.956 -366.578 107.598 -1283.53 PRESSAVG: 2748400 807.555 -177.928 20.319 -177.928 454.646 40.9323 -7.7287 46.4581 -1301.27 GPRESSAVG: 2748400 811.988 -169.765 22.0211 -179.025 455.413 32.8986 -5.64335 33.2999 -1303.16 ENERGY: 2748400 6399.0799 12233.4294 4965.4071 247.0643 -112788.8395 1115.1342 3.7608 0.0000 35083.3279 -52741.6358 307.3783 -87824.9637 -52559.0123 309.3068 -11910.9045 -83.9117 456244.2297 -13.0248 -11.9198 SMD 2748500 -22.568 -2.85267 -22.7011 0 -0 41.2744 PRESSURE: 2748500 -11408.4 -112.932 100.783 -112.932 -11838.2 -705.471 68.7524 -696.385 -13384.4 GPRESSURE: 2748500 645.029 -165.443 -45.225 24.086 307.897 -295.447 107.117 -305.452 -1511.27 PRESSAVG: 2748500 858.144 -236.611 -27.9233 -236.611 473.405 17.6405 -66.0977 25.4221 -1346.31 GPRESSAVG: 2748500 863.481 -246.767 -26.2335 -242.933 482.334 19.2509 -71.3225 40.4413 -1351.54 ENERGY: 2748500 6350.6052 12140.6832 4967.3664 241.4425 -112937.3349 1037.2891 4.2657 0.0000 35429.7641 -52765.9188 310.4136 -88195.6829 -52578.6402 309.5469 -12210.3332 -186.1135 456593.8428 -4.9203 -1.9072 SMD 2748600 -22.5176 -2.4909 -22.5469 0 -0 30.4935 PRESSURE: 2748600 -11069.6 -266.575 -36.9992 -266.575 -11580.2 36.0414 -60.6352 41.0359 -13205.4 GPRESSURE: 2748600 771.541 -26.9175 3.19512 -109.807 558.839 273.792 50.454 226.846 -1309.66 PRESSAVG: 2748600 890.42 -151.53 56.9773 -151.53 456.598 27.4922 28.5734 34.0305 -1364.97 GPRESSAVG: 2748600 886.894 -151.761 58.4875 -141.572 446.087 24.7434 30.474 31.7412 -1355.89 ENERGY: 2748600 6368.6659 12224.1334 4990.1310 227.4705 -112921.9650 1171.2529 3.4148 0.0000 35244.9189 -52691.9775 308.7941 -87936.8964 -52507.2958 309.4510 -11951.7001 6.9081 456932.2070 -5.9835 -7.6353 SMD 2748700 -22.4458 -2.87048 -22.3553 0 -0 17.1152 PRESSURE: 2748700 -11443.4 -612.15 74.8725 -612.15 -11305.4 214.21 47.4559 219.516 -13779 GPRESSURE: 2748700 670.594 -217.226 -38.983 -248.786 693.832 196.069 -190.757 60.6464 -1559.35 PRESSAVG: 2748700 938.208 -240.534 -7.62452 -240.534 519.981 112.393 -31.132 118.065 -1490.65 GPRESSAVG: 2748700 940.239 -243.35 -6.75491 -247.692 519.393 117.129 -34.4785 118.889 -1496.6 ENERGY: 2748700 6345.8252 12082.3479 5002.8197 245.7995 -113030.7775 1076.3748 2.8788 0.0000 35527.7238 -52747.0078 311.2718 -88274.7316 -52560.8841 310.1137 -12175.9476 -64.9740 456727.6351 -10.8211 -12.3215 SMD 2748800 -22.2891 -3.07652 -22.4709 0 -0 25.0719 PRESSURE: 2748800 -11520.2 -290.708 -35.9854 -290.708 -11996.8 308.235 -64.4536 306.011 -14158.2 GPRESSURE: 2748800 761.661 -262.43 -55.8612 -122.962 227.249 161.515 -110.791 113.366 -1613.11 PRESSAVG: 2748800 1012.7 -260.214 97.5858 -260.214 485.942 55.726 69.5929 55.8592 -1424.48 GPRESSAVG: 2748800 1010.08 -257.906 98.6287 -245.027 491.127 61.785 74.8742 50.0522 -1419.72 ENERGY: 2748800 6450.0439 12210.9893 4994.4711 262.6653 -113006.9837 1023.1049 2.1687 0.0000 35338.4286 -52725.1118 309.6133 -88063.5404 -52538.4824 310.0359 -12558.3910 -208.0652 457699.0303 24.7213 27.1631 SMD 2748900 -22.2392 -3.17398 -22.7057 0 -0 41.3202 PRESSURE: 2748900 -11043.2 -448.685 347.975 -448.685 -11479.7 201.021 315.164 208.924 -13069 GPRESSURE: 2748900 1128.7 -437.274 413.042 -291.321 697.026 219.973 235.382 184.192 -955.631 PRESSAVG: 2748900 890.986 -242.902 82.9415 -242.902 468.073 104.091 48.9609 107.782 -1386.73 GPRESSAVG: 2748900 892.641 -236.402 87.3221 -249.638 457.574 96.0594 44.0132 106.974 -1391.16 ENERGY: 2748900 6311.2207 12372.2861 4951.4999 245.7953 -113302.9158 1443.0054 3.5677 0.0000 35352.2198 -52623.3209 309.7342 -87975.5408 -52432.9089 309.9747 -11863.9629 290.0319 456769.4832 -9.2240 -13.6470 SMD 2749000 -22.3511 -3.70791 -22.906 0 -0 55.1682 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2749000 -11477.8 -257.199 123.6 -257.199 -11674.2 31.8694 86.7014 37.7999 -14153.9 GPRESSURE: 2749000 571.167 -12.4881 227.913 7.96724 336.785 -18.4901 -73.8201 142.003 -1728.98 PRESSAVG: 2749000 926.796 -233.184 119.318 -233.184 408.515 -12.0602 83.8331 -4.39368 -1296.79 GPRESSAVG: 2749000 919.334 -226.78 113.18 -246.728 413.459 -2.69399 88.8659 -1.29196 -1293.73 TIMING: 2749000 CPU: 63951.3, 0.0233858/step Wall: 63951.3, 0.0233858/step, 21.1187 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2749000 6414.4954 12243.7369 4964.2110 242.0457 -112792.7142 1015.6702 3.1986 0.0000 35297.7575 -52611.5989 309.2570 -87909.3564 -52423.2888 310.3807 -12435.2887 -273.6757 458095.1721 12.8396 13.0210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2749000 WRITING COORDINATES TO DCD FILE AT STEP 2749000 WRITING COORDINATES TO RESTART FILE AT STEP 2749000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2749000 FINISHED WRITING RESTART VELOCITIES SMD 2749100 -22.6039 -4.18587 -22.5639 0 -0 31.3256 PRESSURE: 2749100 -10982.6 -404.516 347.665 -404.516 -11749.2 41.2496 315.742 50.5773 -13934.1 GPRESSURE: 2749100 1205.69 -147.345 282.07 -211.486 534.066 -21.0272 137.606 -99.5285 -1650.54 PRESSAVG: 2749100 967.458 -184.652 98.9336 -184.652 438.264 45.5262 64.2138 52.4739 -1360.37 GPRESSAVG: 2749100 971.283 -185.552 94.4027 -175.293 437.794 44.1925 72.0321 49.3073 -1363.25 ENERGY: 2749100 6373.4461 12355.2154 4972.0104 258.2356 -113180.3721 1221.9044 2.9454 0.0000 35355.3898 -52641.2250 309.7619 -87996.6147 -52465.5573 310.2408 -12221.9653 29.7372 456267.2820 15.1184 15.2751 SMD 2749200 -22.9133 -4.46109 -22.4291 0 -0 21.8923 PRESSURE: 2749200 -10935.2 -216.47 322.371 -216.47 -11509.2 -57.2793 296.434 -53.8004 -13218.7 GPRESSURE: 2749200 1033.84 -136.36 110.325 -8.59026 784.065 -33.2905 112.237 -148.328 -1286.08 PRESSAVG: 2749200 864.121 -128.367 102.494 -128.367 468.693 3.5092 76.2773 7.35551 -1387.67 GPRESSAVG: 2749200 857.428 -135.361 109.128 -128.472 468.396 3.18034 66.0888 6.83831 -1389.22 ENERGY: 2749200 6371.5029 12258.7283 5013.1057 252.5971 -113288.3603 1335.2100 2.4275 0.0000 35449.0102 -52605.7785 310.5822 -88054.7887 -52419.3309 311.1636 -11887.7397 177.2745 456266.0197 -18.2862 -21.1336 SMD 2749300 -23.2613 -4.09432 -22.185 0 -0 4.86675 PRESSURE: 2749300 -11156.3 -726.566 605.674 -726.566 -11146.5 140.717 572.438 136.044 -12777.1 GPRESSURE: 2749300 1153.87 -227.945 236.172 -483.222 966.082 88.8452 329.176 338.192 -680.83 PRESSAVG: 2749300 727.323 -162.809 176.705 -162.809 567.341 82.8974 147.321 83.1884 -1286.6 GPRESSAVG: 2749300 731.4 -168.024 168.518 -154.648 575.351 81.3652 146.928 81.7463 -1290.98 ENERGY: 2749300 6302.6673 12315.2265 4923.6517 246.6133 -113270.0657 1395.8410 3.1217 0.0000 35414.1649 -52668.7793 310.2769 -88082.9442 -52480.4650 310.7861 -11693.3180 479.7069 456088.4023 2.6885 5.2566 SMD 2749400 -23.411 -3.62011 -22.1387 0 -0 1.57683 PRESSURE: 2749400 -11364.1 -183.525 395.414 -183.525 -11822.8 -104.627 363.39 -104.406 -13280.5 GPRESSURE: 2749400 966.25 -155.102 298.937 -22.0905 393.009 -18.6424 26.6689 2.57134 -1136.25 PRESSAVG: 2749400 708.729 -190.295 218.153 -190.295 442.881 174.184 187.69 174.346 -1175.85 GPRESSAVG: 2749400 708.969 -184.276 227.805 -197.361 436.61 174.44 189.495 179.591 -1163.96 ENERGY: 2749400 6432.9153 12192.3435 5015.6386 240.4142 -113320.2432 1273.5830 3.3693 0.0000 35597.3430 -52564.6363 311.8818 -88161.9793 -52373.8812 311.2743 -12155.7818 74.3372 456017.0739 -8.0813 -6.1267 SMD 2749500 -23.2246 -3.35662 -21.8857 0 0 -16.0679 PRESSURE: 2749500 -11691 -272.469 345.725 -272.469 -11722 339.893 333.005 342.298 -13138.7 GPRESSURE: 2749500 355.282 -223.896 260.182 -134.849 360.617 186.317 32.5407 114.162 -1343.29 PRESSAVG: 2749500 720.641 -125.263 151.289 -125.263 519.006 64.2483 128.358 64.1581 -1211.37 GPRESSAVG: 2749500 723.416 -127.338 152.053 -128.858 514.731 61.0882 125.763 59.0767 -1219.63 ENERGY: 2749500 6412.6605 12313.1824 4940.0223 246.5488 -113186.4134 1211.8449 3.2520 0.0000 35499.4231 -52559.4793 311.0239 -88058.9024 -52370.1387 310.9889 -12183.8736 -209.1296 456956.0860 9.4272 6.1715 SMD 2749600 -22.7156 -3.25408 -21.8945 0 0 -15.5319 PRESSURE: 2749600 -11480.3 -253.552 -217.873 -253.552 -11499.2 403.414 -229.862 395.059 -13157.6 GPRESSURE: 2749600 370.635 -62.0853 -112.52 -37.1971 502.691 291.956 -280.857 279.901 -1147.42 PRESSAVG: 2749600 739.93 -107.06 33.3842 -107.06 407.669 178.192 22.9874 178.17 -1189.33 GPRESSAVG: 2749600 741.683 -101.887 29.4522 -101.361 409 174.465 35.1219 189.11 -1185.86 ENERGY: 2749600 6375.6233 12227.9184 4986.8295 250.0731 -112965.7995 1062.4226 3.4204 0.0000 35466.4303 -52593.0819 310.7348 -88059.5123 -52407.2197 310.9694 -12045.7006 -91.3639 456213.3270 -13.9108 -11.7272 SMD 2749700 -22.682 -3.23703 -21.8468 0 0 -18.9145 PRESSURE: 2749700 -11146.7 -402.344 337.44 -402.344 -11673.4 -110.711 329.39 -112.644 -13291.6 GPRESSURE: 2749700 1008.62 -261.022 314.855 -336.416 342.453 -113.526 277.479 -34.8899 -1281.24 PRESSAVG: 2749700 834.833 -110.92 111.943 -110.92 461.264 97.6504 100.191 93.5912 -1319.91 GPRESSAVG: 2749700 845.239 -115.775 115.588 -113.392 459.024 113.426 87.2381 81.0266 -1311.01 ENERGY: 2749700 6336.3993 12098.4494 5025.8603 251.2540 -113090.3743 1170.3173 2.2110 0.0000 35659.1732 -52546.7097 312.4235 -88205.8829 -52356.0634 310.7598 -12037.2354 23.2767 456124.2759 -7.9367 -2.2502 SMD 2749800 -22.7154 -3.23757 -21.7195 0 0 -27.8244 PRESSURE: 2749800 -11651.9 -275.371 -38.9382 -275.371 -11710.4 69.5828 -38.0017 64.0647 -13219.8 GPRESSURE: 2749800 376.841 -17.8702 98.9794 -39.2807 680.04 82.0275 -8.65309 -62.7286 -1152.64 PRESSAVG: 2749800 866.359 -118.532 69.6492 -118.532 409.511 77.6186 64.0861 72.7582 -1169.72 GPRESSAVG: 2749800 853.299 -123.625 59.8966 -111.448 420.919 73.7181 74.6615 78.863 -1184.87 ENERGY: 2749800 6346.6427 12265.9998 5045.8205 244.1916 -113106.1929 1216.0176 2.0207 0.0000 35352.3387 -52633.1614 309.7352 -87985.5000 -52437.6588 310.2576 -12194.0389 -31.9183 456481.5455 35.3843 29.7829 SMD 2749900 -23.0403 -3.6028 -21.4688 0 0 -45.3145 PRESSURE: 2749900 -11880.2 -37.3863 163.43 -37.3863 -11898 91.7103 169.053 78.638 -13937.8 GPRESSURE: 2749900 329.795 -23.0949 52.1116 146.871 449.052 269.807 -121.983 91.6425 -1740.83 PRESSAVG: 2749900 748.003 -129.648 23.0595 -129.648 533.328 86.5303 27.7018 77.9126 -1339.3 GPRESSAVG: 2749900 742.48 -133.179 37.0615 -134.822 526.703 74.5792 19.0796 66.433 -1327.89 ENERGY: 2749900 6398.1973 12177.9502 4949.7401 270.2235 -113170.6247 1138.7693 1.5707 0.0000 35568.7820 -52665.3916 311.6315 -88234.1736 -52478.9430 310.4419 -12571.9888 -320.6611 457035.5170 -19.3224 -19.5684 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2750000 -23.1044 -3.33422 -21.7799 0 0 -23.7711 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2750000 -11511.4 -188.406 -203.724 -188.406 -11412.9 270.755 -213.303 257.76 -12602.6 GPRESSURE: 2750000 719.276 37.5064 -217.448 -45.6249 761.088 231.861 -97.18 186.176 -720.826 PRESSAVG: 2750000 702.337 -188.619 -55.6925 -188.619 462.981 111.797 -59.3756 98.9439 -1134.43 GPRESSAVG: 2750000 720.788 -181.938 -53.3275 -191.439 462.887 112.582 -59.4248 112.886 -1139.58 TIMING: 2750000 CPU: 63974.6, 0.0232639/step Wall: 63974.6, 0.0232639/step, 21.0021 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750000 6361.4253 12344.3290 4947.4958 244.8836 -113177.1000 1128.1601 1.3331 0.0000 35465.3660 -52684.1071 310.7255 -88149.4731 -52495.5120 311.1395 -11842.3057 253.1791 456334.0653 10.2962 14.6992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750000 WRITING COORDINATES TO DCD FILE AT STEP 2750000 WRITING COORDINATES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART VELOCITIES SMD 2750100 -23.0711 -3.73744 -21.8426 0 0 -19.4818 PRESSURE: 2750100 -11382.1 38.042 -26.7691 38.042 -11969.8 140.411 -43.1174 139.545 -13377.5 GPRESSURE: 2750100 621.972 -28.6616 -61.7163 155.554 360.97 198.693 -193.693 39.2508 -1307.86 PRESSAVG: 2750100 758.13 -52.8617 42.8673 -52.8617 478.138 100.413 29.8061 92.4161 -1199.08 GPRESSAVG: 2750100 743.346 -50.0298 38.0554 -62.9149 477.931 108.341 36.47 91.0108 -1199.3 ENERGY: 2750100 6444.9625 12330.4902 4953.6759 256.4250 -113335.9561 1219.8203 0.9035 0.0000 35477.4886 -52652.1902 310.8317 -88129.6788 -52462.3169 310.2156 -12243.1473 -108.3075 456922.7613 12.3968 7.3256 SMD 2750200 -22.7205 -4.23805 -21.6087 0 0 -35.8041 PRESSURE: 2750200 -11467.1 66.876 215.921 66.876 -12100 -57.0009 202.174 -55.0453 -12961.8 GPRESSURE: 2750200 687.698 146.692 149.597 81.3682 178.574 69.8938 79.2427 -67.9241 -967.382 PRESSAVG: 2750200 756.296 -68.1429 -18.1354 -68.1429 442.138 131.702 -32.9363 132.527 -1267.47 GPRESSAVG: 2750200 761.29 -61.6012 -16.3299 -59.6641 440.135 122.029 -45.104 130.346 -1260.1 ENERGY: 2750200 6527.2255 12108.1320 5038.6071 262.0870 -113124.1935 1318.6307 2.1069 0.0000 35206.0043 -52661.4001 308.4531 -87867.4044 -52481.5935 309.8361 -12176.2893 -33.7030 457115.8162 -23.0130 -19.5601 SMD 2750300 -22.186 -3.69741 -22.0901 0 0 -2.42656 PRESSURE: 2750300 -11282.4 278.769 86.8219 278.769 -11349.3 532.821 75.0116 532.467 -12828.8 GPRESSURE: 2750300 1077.44 227.301 145.649 77.346 980.986 233.133 -84.5353 225.188 -899.83 PRESSAVG: 2750300 679.195 -40.4129 18.4348 -40.4129 429.435 72.8496 3.62645 75.3253 -1112.63 GPRESSAVG: 2750300 677.111 -53.24 11.7588 -41.3534 427.298 73.5191 13.2592 73.1864 -1110.26 ENERGY: 2750300 6388.5705 12307.9841 4946.1754 237.2210 -113172.6293 1190.8531 2.2948 0.0000 35523.2589 -52576.2715 311.2327 -88099.5304 -52389.3567 310.5589 -11820.1833 386.1976 457214.5230 -1.3317 -1.9488 SMD 2750400 -22.2091 -3.42666 -22.9032 0 -0 53.9963 PRESSURE: 2750400 -11684.3 187.36 -200.315 187.36 -12093.4 363.476 -210.218 374.217 -13040.7 GPRESSURE: 2750400 581.733 32.1184 -108.374 136.785 383.526 235.834 -99.5745 416.92 -1056.63 PRESSAVG: 2750400 717.369 -69.7803 87.7192 -69.7803 500.983 136.991 77.827 141.367 -1125.6 GPRESSAVG: 2750400 723.254 -67.1868 91.0515 -69.2314 496.316 142.215 82.3782 131.227 -1141.82 ENERGY: 2750400 6462.4181 12320.1040 4985.9159 236.2236 -113089.8946 1099.8961 1.3865 0.0000 35439.7565 -52544.1938 310.5011 -87983.9503 -52359.9796 310.6667 -12272.7995 -30.4566 456631.7811 30.9170 25.9154 SMD 2750500 -22.9345 -3.33188 -22.493 0 -0 25.4299 PRESSURE: 2750500 -11412.1 -18.511 -259.224 -18.511 -11245.1 -85.0751 -274.517 -65.2425 -13033.6 GPRESSURE: 2750500 940.555 -86.5102 -206.183 -86.2642 980.331 -103.184 -306.606 -5.63654 -888.293 PRESSAVG: 2750500 758.131 -60.0475 38.6825 -60.0475 481.598 53.5344 27.1744 69.0067 -1172.72 GPRESSAVG: 2750500 750.369 -56.863 35.4689 -63.3005 488.431 47.7351 12.1574 94.2502 -1171.62 ENERGY: 2750500 6425.1656 12296.7050 5052.3340 254.0417 -113239.5736 1285.6421 1.6815 0.0000 35409.4592 -52514.5445 310.2357 -87924.0037 -52324.3471 310.6133 -11896.9490 344.1975 456768.1043 22.3371 22.3921 SMD 2750600 -23.188 -4.16738 -22.3924 0 -0 18.3729 PRESSURE: 2750600 -11956.4 354.04 -77.1703 354.04 -11856.7 -251.596 -98.3378 -242.475 -13115.9 GPRESSURE: 2750600 517.836 294.733 -283.085 114.421 196.963 -97.2076 -248.286 -104.644 -1200.6 PRESSAVG: 2750600 701.254 -70.9886 81.7315 -70.9886 492.791 43.3892 61.711 57.0805 -1202.15 GPRESSAVG: 2750600 696.387 -73.9944 86.6112 -67.8417 486.696 47.466 66.6237 45.9234 -1196.34 ENERGY: 2750600 6559.3383 12384.6238 4975.0247 252.8070 -112953.6002 1145.0021 2.7218 0.0000 35089.2430 -52544.8394 307.4301 -87634.0824 -52366.6487 311.0104 -12309.6616 -161.9328 457919.0427 -2.7028 -4.4178 SMD 2750700 -23.356 -3.96481 -22.6234 0 -0 34.3503 PRESSURE: 2750700 -11332.7 -17.0514 53.6626 -17.0514 -11540.2 213.759 36.0218 222.554 -13103.2 GPRESSURE: 2750700 990.251 -119.217 -85.8018 -71.9941 410.744 90.8286 -22.4415 73.5693 -1202.55 PRESSAVG: 2750700 761.469 -50.805 37.9477 -50.805 443.656 -7.91473 16.9149 -1.16353 -1120.31 GPRESSAVG: 2750700 760.53 -51.4345 29.1359 -59.1261 444.649 -6.59482 22.0896 -10.3913 -1118.77 ENERGY: 2750700 6418.9708 12261.5641 4944.5624 239.7789 -113041.6459 1296.2723 1.6372 0.0000 35254.3287 -52624.5315 308.8765 -87878.8602 -52436.1070 310.5825 -11992.0392 66.1480 457159.6159 28.2709 28.8027 SMD 2750800 -22.9465 -3.95539 -22.7624 0 -0 43.9381 PRESSURE: 2750800 -11405.3 -36.7025 9.17293 -36.7025 -11066.4 89.6869 -11.6777 95.6487 -13056.5 GPRESSURE: 2750800 747.421 44.4751 66.3902 44.7811 742.624 167.645 34.4505 -20.053 -1215.93 PRESSAVG: 2750800 675.774 -71.6141 -42.1558 -71.6141 532.465 84.3029 -63.1258 89.8127 -1290.67 GPRESSAVG: 2750800 676.638 -71.7604 -25.4952 -62.6169 533.14 86.0443 -54.9337 95.6684 -1292.21 ENERGY: 2750800 6522.2270 12224.7310 4907.1492 252.1256 -113176.1798 1259.4772 1.5057 0.0000 35317.0116 -52691.9527 309.4257 -88008.9643 -52506.5299 309.7582 -11842.7536 91.3728 457374.9511 -27.4761 -27.4772 SMD 2750900 -22.7707 -4.03759 -22.1591 0 -0 1.95004 PRESSURE: 2750900 -11417.9 191.596 77.4058 191.596 -10930.1 -240.743 57.6928 -229.911 -12749 GPRESSURE: 2750900 811.151 147.265 -62.8483 226.555 934.153 -142.498 75.4115 -233.058 -1084.6 PRESSAVG: 2750900 644.391 -50.2426 24.9902 -50.2426 539.294 45.7681 6.05853 55.0602 -1167.63 GPRESSAVG: 2750900 656.416 -53.4119 21.5313 -47.6876 538.182 43.8491 -3.42568 59.1682 -1170.18 ENERGY: 2750900 6391.8921 12122.8165 5020.6176 247.6688 -112887.6480 1082.4927 1.5680 0.0000 35327.1840 -52693.4082 309.5148 -88020.5923 -52505.0073 309.7183 -11698.9978 220.2359 456482.3121 5.3525 8.1406 SMD 2751000 -22.5521 -4.16898 -22.0282 0 0 -7.21144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2751000 -11933.4 -82.111 300.39 -82.111 -11039.2 227.17 288.166 220.142 -13004.1 GPRESSURE: 2751000 218.69 -314.29 212.12 -158.855 733.953 -20.0293 298.77 237.621 -1137.35 PRESSAVG: 2751000 599.434 -114.58 77.4389 -114.58 686.919 -28.9325 61.8387 -30.4893 -1316.9 GPRESSAVG: 2751000 601.135 -115.17 64.5981 -124.222 687.921 -24.6198 55.6877 -29.6313 -1313.64 TIMING: 2751000 CPU: 63997.8, 0.0231986/step Wall: 63997.8, 0.0231986/step, 20.9368 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2751000 6381.9331 12180.1202 5036.4648 234.4096 -113276.5217 1234.5777 1.1976 0.0000 35530.3976 -52677.4210 311.2952 -88207.8186 -52484.0815 310.1656 -11992.2492 -61.5684 457271.6019 -10.1819 -8.1962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2751000 WRITING COORDINATES TO DCD FILE AT STEP 2751000 WRITING COORDINATES TO RESTART FILE AT STEP 2751000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2751000 FINISHED WRITING RESTART VELOCITIES SMD 2751100 -22.7782 -4.13847 -22.6191 0 -0 33.7708 PRESSURE: 2751100 -12396.3 -7.60248 334.449 -7.60248 -11759.6 -56.4319 337.747 -74.0609 -13652.7 GPRESSURE: 2751100 170.605 -39.6262 232.807 -95.289 369.721 -138.018 108.632 -3.46772 -1485.85 PRESSAVG: 2751100 613.76 -142.452 92.0261 -142.452 552.84 20.7949 87.248 9.40764 -1222.06 GPRESSAVG: 2751100 611.187 -144.755 92.6254 -136.814 558.065 23.4771 92.4603 6.9848 -1223.94 ENERGY: 2751100 6492.6243 12221.9539 4916.8954 240.6848 -113242.3995 1313.6602 1.5128 0.0000 35210.9790 -52844.0891 308.4967 -88055.0681 -52660.8302 309.3623 -12602.8623 -315.1730 457731.8197 -18.4851 -18.2297 SMD 2751200 -23.1229 -3.86527 -23.031 0 -0 62.3259 PRESSURE: 2751200 -11865.8 -124.06 209.094 -124.06 -11753.2 35.5157 206.148 33.1823 -13479.1 GPRESSURE: 2751200 867.812 -105.539 38.0427 -139.497 452.193 -20.6815 193.057 63.1076 -1203.29 PRESSAVG: 2751200 676.632 -102.936 60.7616 -102.936 563.084 65.6929 60.0874 51.5657 -1281.23 GPRESSAVG: 2751200 680.223 -97.1663 67.8316 -106.438 569.532 58.2566 62.9174 51.1678 -1279.72 ENERGY: 2751200 6491.0931 12297.0646 4913.7845 240.3398 -113535.5790 1360.7980 0.8491 0.0000 35346.5253 -52885.1247 309.6843 -88231.6500 -52698.8701 309.8078 -12365.9987 38.9036 456801.7896 -13.8378 -9.9887 SMD 2751300 -22.8812 -4.04902 -23.1611 0 -0 71.2905 PRESSURE: 2751300 -11405.5 17.9814 -159.106 17.9814 -11961 156.534 -154.636 161.238 -13301.8 GPRESSURE: 2751300 1065.05 -63.3644 -260.35 -140.81 514.954 114.016 73.9552 107.984 -883.777 PRESSAVG: 2751300 724.256 -103.209 56.0409 -103.209 481.756 93.5934 57.4311 94.0642 -1204.15 GPRESSAVG: 2751300 726.515 -113.65 60.0452 -96.7989 473.25 89.9934 54.7258 95.0947 -1205.8 ENERGY: 2751300 6387.7763 12133.0013 5008.7517 233.4655 -113533.2039 1297.9711 1.2617 0.0000 35482.5611 -52988.4152 310.8761 -88470.9763 -52800.3908 310.2220 -12222.7642 232.0742 456196.2624 0.6201 -2.0099 SMD 2751400 -22.3648 -4.14838 -23.1763 0 -0 72.2777 PRESSURE: 2751400 -12214.6 176.084 422.65 176.084 -11790.7 684.508 425.278 696.133 -14121.3 GPRESSURE: 2751400 483.198 -85.4917 374.179 36.9934 478.28 540.008 462.854 605.87 -1817.86 PRESSAVG: 2751400 642.694 -106.991 64.1717 -106.991 629.334 101.541 69.5975 109.271 -1244.31 GPRESSAVG: 2751400 625.762 -99.1004 64.0255 -103.092 626.872 101.395 73.9676 110.293 -1237 ENERGY: 2751400 6512.9237 12193.9457 4947.1913 268.7464 -113431.7595 1273.4313 1.6531 0.0000 35207.2808 -53026.5871 308.4643 -88233.8679 -52843.0454 309.4574 -12708.8657 -285.4611 457434.9553 9.2402 5.2124 SMD 2751500 -21.8964 -4.65897 -22.963 0 -0 57.3893 PRESSURE: 2751500 -11485.3 176.018 169.849 176.018 -12001.3 443.809 179.112 439.867 -13491.9 GPRESSURE: 2751500 757.909 27.4993 311.778 109.128 337.02 240.248 29.5069 353.417 -1466.58 PRESSAVG: 2751500 687.19 1.71881 32.4973 1.71881 470.18 137.381 40.4621 141.549 -1132.4 GPRESSAVG: 2751500 692.369 15.4974 22.8821 -9.65071 468.761 130.082 40.4582 141.205 -1145.58 ENERGY: 2751500 6397.1233 12207.4247 5008.4633 238.1064 -113219.4324 1118.6624 1.6492 0.0000 35113.4949 -53134.5081 307.6426 -88248.0031 -52956.7827 309.0127 -12326.1765 -123.8840 457597.1057 8.3231 5.1842 SMD 2751600 -21.6907 -4.33916 -23.1792 0 -0 72.3421 PRESSURE: 2751600 -11592.2 208.752 -126.083 208.752 -11625.4 363.348 -127.543 359.988 -13196 GPRESSURE: 2751600 649.143 -136.101 -179.675 98.8486 478.791 109.827 -15.7125 321.261 -1319.99 PRESSAVG: 2751600 750.262 -111.32 -75.9809 -111.32 472.863 160.437 -71.5629 155.985 -1277.06 GPRESSAVG: 2751600 750.774 -119.453 -61.3819 -109.736 475.551 177.39 -80.1681 151.187 -1272.43 ENERGY: 2751600 6357.3216 12204.5750 4957.7419 244.9732 -113824.5753 1524.2467 2.0650 0.0000 35395.3568 -53138.2952 310.1121 -88533.6519 -52955.9435 309.1711 -12137.8624 -64.0181 457171.2411 -17.9781 -15.3679 SMD 2751700 -21.6137 -4.84136 -22.8117 0 -0 46.74 PRESSURE: 2751700 -11692.8 -31.7467 18.1391 -31.7467 -11895.6 332.956 23.3872 321.493 -13168.3 GPRESSURE: 2751700 477.346 -81.575 57.0665 33.6809 422.286 249.912 111.529 274.505 -1397.35 PRESSAVG: 2751700 739.05 -115.681 3.08388 -115.681 491.73 213.795 3.75028 204.721 -1110.89 GPRESSAVG: 2751700 743.241 -122.577 1.50846 -120.487 489.482 214.291 -5.20581 201.65 -1108.43 ENERGY: 2751700 6399.7726 12058.1606 5011.3409 258.6242 -113408.4305 1260.4573 1.2343 0.0000 35326.8311 -53092.0095 309.5117 -88418.8406 -52900.3744 308.9742 -12252.2528 -165.9074 457350.0799 39.9630 41.4293 SMD 2751800 -21.8413 -4.48725 -22.9345 0 -0 55.198 PRESSURE: 2751800 -11493.5 -191.529 -102.956 -191.529 -11748.2 279.82 -117.655 272.828 -12976.1 GPRESSURE: 2751800 1019.66 -155.692 56.8668 -235.614 892.308 282.549 4.88096 165.897 -941.699 PRESSAVG: 2751800 656.12 -131.182 46.8338 -131.182 479.102 76.6615 38.691 69.0688 -1179.53 GPRESSAVG: 2751800 660.326 -131.626 46.9206 -115.229 482.518 74.9264 53.5833 76.7269 -1178.89 ENERGY: 2751800 6375.5608 12119.0033 5004.6321 265.1604 -113569.4960 1452.1754 1.1347 0.0000 35169.8952 -53181.9340 308.1367 -88351.8293 -52998.7775 308.7510 -12072.5925 323.4216 455639.0712 -14.7698 -12.0166 SMD 2751900 -22.4946 -4.31823 -22.7666 0 -0 43.4668 PRESSURE: 2751900 -10999.8 -141.606 69.0245 -141.606 -11851.8 28.2065 52.704 30.7803 -13413.3 GPRESSURE: 2751900 1159.61 -119.128 375.93 38.0682 773.981 46.0081 218.403 64.8924 -1130.06 PRESSAVG: 2751900 737.19 -43.6247 141.037 -43.6247 479.89 84.6819 127.923 83.1613 -1192.03 GPRESSAVG: 2751900 733.395 -45.3351 135.614 -42.0348 476.381 85.8642 126.83 86.7898 -1189.51 ENERGY: 2751900 6403.4289 12218.0530 5028.7250 253.8503 -113619.5717 1411.4896 1.2374 0.0000 35225.3365 -53077.4510 308.6225 -88302.7874 -52889.1121 309.0669 -12088.3327 267.8435 455588.7694 8.3490 6.7537 SMD 2752000 -22.8657 -4.08686 -23.1018 0 -0 66.688 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2752000 -11921.2 131.19 4.26922 131.19 -12195.5 -207.003 -7.65822 -200.602 -14052 GPRESSURE: 2752000 257.255 238.399 223.98 54.0788 124.097 -91.9473 137.656 -82.3743 -1734.86 PRESSAVG: 2752000 697.308 34.6885 75.5921 34.6885 531.911 31.5635 61.8095 40.5171 -1320.69 GPRESSAVG: 2752000 694.009 35.0108 79.8666 21.8026 533.273 32.5388 58.5755 41.5128 -1322.55 TIMING: 2752000 CPU: 64021, 0.0232205/step Wall: 64021, 0.0232205/step, 20.95 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2752000 6364.8842 12295.1109 5028.3980 252.5767 -113206.8800 964.4388 1.6779 0.0000 35241.3896 -53058.4038 308.7631 -88299.7934 -52868.5239 308.9532 -12722.8873 -451.1697 456137.4729 -30.4902 -31.7558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2752000 WRITING COORDINATES TO DCD FILE AT STEP 2752000 WRITING COORDINATES TO RESTART FILE AT STEP 2752000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2752000 FINISHED WRITING RESTART VELOCITIES SMD 2752100 -22.8413 -3.65588 -23.2459 0 -0 76.6257 PRESSURE: 2752100 -11072.4 -366.032 106.842 -366.032 -11353.3 -198.38 101.553 -187.411 -13431 GPRESSURE: 2752100 1059.67 -312.914 148.895 -393.194 771.863 -179.457 228.48 -120.056 -1202.23 PRESSAVG: 2752100 750.046 -77.544 181.515 -77.544 619.66 -37.6663 173.493 -28.0119 -1343.32 GPRESSAVG: 2752100 758.745 -66.0254 181.422 -82.5687 609.919 -41.874 178.817 -29.4162 -1341.46 ENERGY: 2752100 6294.8530 12339.1939 4977.0367 251.3887 -113232.8027 1179.5314 3.0182 0.0000 35093.6399 -53094.1409 307.4686 -88187.7808 -52904.0406 308.2038 -11952.2340 209.7676 455159.2229 8.7941 9.0664 SMD 2752200 -22.7681 -3.72799 -22.6049 0 -0 32.0202 PRESSURE: 2752200 -11090.1 -56.1886 392.189 -56.1886 -11270.2 246.263 393.866 251.919 -13153.7 GPRESSURE: 2752200 1225.53 -111.529 310.843 19.3457 741.017 305.98 158.498 98.1045 -946.046 PRESSAVG: 2752200 752.287 -159.049 32.2043 -159.049 545.349 116.129 30.3129 128.818 -1333.81 GPRESSAVG: 2752200 756.318 -159.08 41.9308 -144.788 556.049 107.056 26.0661 124.191 -1332.95 ENERGY: 2752200 6351.5790 12268.8830 4968.3732 246.4541 -113533.7737 1371.4357 4.0498 0.0000 35147.2440 -53175.7549 307.9383 -88322.9989 -52980.6516 309.0010 -11838.0087 340.1675 455416.9909 -12.0565 -6.8625 LDB: ============= START OF LOAD BALANCING ============== 64070 LDB: ============== END OF LOAD BALANCING =============== 64070 SMD 2752300 -22.4458 -4.43251 -22.7726 0 -0 43.6081 PRESSURE: 2752300 -11623.6 -334.702 204.661 -334.702 -12348.8 240.76 199.711 238.339 -13996.1 GPRESSURE: 2752300 596.844 -226.972 84.4185 -132.684 -150.908 172.863 150.056 114.724 -1827.04 PRESSAVG: 2752300 844.699 -97.7027 -52.8377 -97.7027 513.979 50.0538 -54.9638 54.1848 -1369.27 GPRESSAVG: 2752300 824.678 -87.164 -67.9372 -107.081 527.26 60.6859 -45.2494 62.63 -1375.37 ENERGY: 2752300 6465.2666 12262.2492 4977.1468 218.6059 -113105.2386 977.7891 2.1634 0.0000 35037.8890 -53164.1287 306.9802 -88202.0177 -52982.8932 308.9236 -12656.1870 -460.3680 456426.5900 -3.5302 -7.8111 LDB: ============= START OF LOAD BALANCING ============== 64072.4 LDB: TIME 64072.4 LOAD: AVG 1.5464 MAX 1.58422 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26291 LDB: TIME 64072.4 LOAD: AVG 1.5464 MAX 1.58422 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26291 LDB: ============== END OF LOAD BALANCING =============== 64072.4 SMD 2752400 -22.3198 -4.62941 -23.0207 0 -0 60.7748 PRESSURE: 2752400 -11302.5 187.16 -75.2335 187.16 -11501.8 -2.00266 -86.1947 -12.6473 -13599.8 GPRESSURE: 2752400 1262.62 -10.3718 -298.334 191.621 819.181 -52.4569 -136.621 -148.871 -1028.05 PRESSAVG: 2752400 808.638 -93.6748 -65.2177 -93.6748 488.914 86.6842 -71.3882 81.4386 -1302.18 GPRESSAVG: 2752400 816.457 -115.683 -53.4484 -97.7639 478.839 85.7744 -86.5891 80.8109 -1294.24 ENERGY: 2752400 6462.9369 12251.7547 5002.2686 260.2349 -113606.9500 1383.0661 1.3927 0.0000 35142.3218 -53102.9742 307.8952 -88245.2960 -52919.2356 308.5960 -12134.7064 351.2491 455815.9144 -1.5441 0.3515 SMD 2752500 -22.8157 -4.91432 -22.9251 0 -0 54.0643 PRESSURE: 2752500 -11284.8 16.7303 -52.3541 16.7303 -12343.7 158.069 -68.0902 141.827 -13836.7 GPRESSURE: 2752500 622.598 -21.8201 -121.807 16.8704 156.261 165.006 55.333 -42.3383 -1507.11 PRESSAVG: 2752500 782.532 -45.486 -128.524 -45.486 493.598 154.5 -138.602 140.661 -1234.59 GPRESSAVG: 2752500 780.17 -45.1991 -136.542 -38.0766 496.958 156.434 -129.03 131.478 -1240.94 ENERGY: 2752500 6425.8907 12216.3925 5036.5253 235.8905 -113400.9948 1094.0043 1.6792 0.0000 35289.4350 -53101.1773 309.1841 -88390.6123 -52912.4729 308.3725 -12488.3978 -242.7501 455974.4090 13.8451 12.0633 SMD 2752600 -22.6976 -4.50281 -23.0025 0 -0 59.3724 PRESSURE: 2752600 -11053.9 -286.812 -536.979 -286.812 -11703.6 -32.0529 -538.534 -55.6013 -14033 GPRESSURE: 2752600 1063.37 63.0803 -354.812 34.2166 547.114 -13.609 -166.661 -123.882 -1493.03 PRESSAVG: 2752600 807.829 -141.686 64.631 -141.686 553.923 100.318 53.6477 81.413 -1341.42 GPRESSAVG: 2752600 794.953 -135.049 58.821 -145.199 559.98 89.3238 59.9931 83.8742 -1340.01 ENERGY: 2752600 6382.6520 12224.8207 5046.1316 239.2017 -113362.6985 1183.7780 1.9262 0.0000 35175.4276 -53108.7608 308.1852 -88284.1884 -52922.7497 308.1922 -12263.5109 39.1494 455669.5766 6.7760 4.9731 SMD 2752700 -22.6365 -4.26248 -22.6906 0 -0 37.6305 PRESSURE: 2752700 -11032.7 -279.105 -35.5122 -279.105 -11958.4 -104.515 -23.25 -127.165 -12980.8 GPRESSURE: 2752700 1221.02 -258.801 53.294 -238.663 441.614 -84.1618 198.326 -104.244 -796.432 PRESSAVG: 2752700 686.109 -60.0547 -22.3209 -60.0547 593.104 11.9001 -15.3428 -9.98932 -1342.5 GPRESSAVG: 2752700 691.217 -70.48 -12.3903 -51.5429 584.611 19.6881 -15.8802 -12.6185 -1337.31 ENERGY: 2752700 6374.6990 12296.2008 5042.4078 252.9399 -113392.0063 1169.7881 2.2030 0.0000 35145.4954 -53108.2723 307.9230 -88253.7678 -52924.6714 308.2612 -11990.6383 288.7350 455635.8159 -21.0968 -20.4922 SMD 2752800 -22.4772 -3.61311 -22.554 0 -0 28.0671 PRESSURE: 2752800 -11699.2 54.4845 243.529 54.4845 -11791.8 283.053 251.239 269.3 -13377.9 GPRESSURE: 2752800 465.674 -26.6654 242.82 -38.3265 398.198 250.646 4.01835 184.816 -1350.16 PRESSAVG: 2752800 676.661 -145.176 25.3325 -145.176 592.813 64.8739 35.5497 44.9279 -1306.94 GPRESSAVG: 2752800 683.535 -131.852 22.5278 -154.942 585.638 59.0181 23.5721 38.6472 -1308.5 ENERGY: 2752800 6476.4074 12127.2920 5011.9616 254.1676 -113567.1352 1242.3572 1.3143 0.0000 35229.8285 -53223.8067 308.6618 -88453.6352 -53042.3524 308.4651 -12289.6280 -162.0956 456247.6123 -12.4878 -13.1084 SMD 2752900 -22.3122 -3.13199 -22.5528 0 -0 27.9185 PRESSURE: 2752900 -11155.7 236.466 382.476 236.466 -11387.7 -162.917 389.029 -176.971 -13023.2 GPRESSURE: 2752900 871.252 294.853 112.069 339.794 615.783 -90.779 89.2693 -132.151 -1134.9 PRESSAVG: 2752900 703.964 -48.6845 85.975 -48.6845 578.733 63.3154 97.6493 49.41 -1312.66 GPRESSAVG: 2752900 699.468 -63.76 88.0035 -41.8335 581.451 67.7979 95.5614 56.5386 -1314.44 ENERGY: 2752900 6386.9628 12228.5142 4978.5397 239.0423 -113137.2934 1124.3753 1.9943 0.0000 34931.8153 -53246.0493 306.0508 -88177.8647 -53067.4185 308.5731 -11855.5238 117.3769 456269.2500 -9.9884 -11.1740 SMD 2753000 -22.5797 -2.74421 -22.797 0 -0 44.8112 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2753000 -11293.6 -230.686 272.484 -230.686 -11938.8 387.104 277.342 368.183 -12819.9 GPRESSURE: 2753000 1048.28 -59.1958 278.207 -82.7825 341.265 307.149 145.213 252.843 -812.425 PRESSAVG: 2753000 784.433 -95.5013 -41.1687 -95.5013 459.139 119.695 -36.9167 104.377 -1220.75 GPRESSAVG: 2753000 784.069 -92.2965 -43.8756 -97.5894 463.938 120.808 -22.0299 105.294 -1220.8 TIMING: 2753000 CPU: 64044.2, 0.0232426/step Wall: 64044.2, 0.0232426/step, 20.9636 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2753000 6323.3351 12260.3645 4960.8118 260.6457 -113298.7924 1050.0406 2.8674 0.0000 35244.5358 -53196.1914 308.7907 -88440.7273 -53007.5122 308.5069 -12017.4692 192.3734 455701.4367 7.6083 9.0698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2753000 WRITING COORDINATES TO DCD FILE AT STEP 2753000 WRITING COORDINATES TO RESTART FILE AT STEP 2753000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2753000 FINISHED WRITING RESTART VELOCITIES SMD 2753100 -22.713 -2.67004 -22.7925 0 -0 44.4307 PRESSURE: 2753100 -11656.7 -418.016 -94.326 -418.016 -11629.1 -373.898 -86.5075 -398.335 -13110.6 GPRESSURE: 2753100 592.524 -171.174 -66.9896 -181.35 519.447 -203.004 16.9449 -158.875 -837.984 PRESSAVG: 2753100 721.534 -119.918 77.0741 -119.918 380.162 50.9178 81.7066 28.4325 -1158.18 GPRESSAVG: 2753100 728.983 -99.9934 73.7499 -118.175 377.666 45.5201 64.5064 19.5524 -1160.19 ENERGY: 2753100 6326.1292 12268.4668 4949.2881 260.4992 -113362.3748 1260.3144 2.6033 0.0000 35063.8010 -53231.2729 307.2072 -88295.0739 -53042.6500 308.0311 -12132.1494 91.3292 455875.4137 -18.8296 -17.8476 SMD 2753200 -22.6994 -3.11605 -22.5492 0 -0 27.4593 PRESSURE: 2753200 -11599.8 -365.806 -62.8117 -365.806 -11943.1 -124.568 -67.7928 -143.259 -13401.5 GPRESSURE: 2753200 893.276 -250.116 66.2554 -229.473 428.637 -11.3173 -19.8021 -144.985 -946.148 PRESSAVG: 2753200 684.645 -137.074 53.5054 -137.074 474.539 -18.7596 58.6474 -40.034 -1227.79 GPRESSAVG: 2753200 675.075 -136.227 50.5053 -144.792 485.202 -20.3893 71.1903 -31.9164 -1224.21 ENERGY: 2753200 6400.7369 12240.9594 4964.1517 231.2535 -113651.6979 1317.9227 2.0218 0.0000 35285.6300 -53209.0218 309.1507 -88494.6519 -53022.7240 307.9205 -12314.7900 125.2550 455130.0736 -22.8699 -21.3096 SMD 2753300 -22.6367 -3.39443 -22.4467 0 -0 20.2677 PRESSURE: 2753300 -11820.9 115.031 79.4432 115.031 -11779 125.183 75.6734 113.555 -13799.5 GPRESSURE: 2753300 514.408 201.833 -28.7494 188.531 517.855 1.33218 71.7395 58.8207 -1411.57 PRESSAVG: 2753300 703.019 -182.752 63.3922 -182.752 584.023 45.0255 60.1891 31.8071 -1224.96 GPRESSAVG: 2753300 706.887 -193.346 69.0005 -174.802 570.927 47.3771 55.8997 36.5892 -1222.63 ENERGY: 2753300 6369.9245 12185.5021 5030.7072 250.3120 -113182.6173 1085.0276 1.9047 0.0000 35072.6945 -53186.5449 307.2851 -88259.2394 -53007.9095 308.6041 -12466.4501 -126.4350 456492.4170 20.6957 18.3954 SMD 2753400 -22.958 -3.82005 -22.6887 0 -0 37.0126 PRESSURE: 2753400 -11997.2 -262.681 -96.8653 -262.681 -11965.3 -167.384 -97.3834 -173.176 -12979 GPRESSURE: 2753400 746.502 -1.73743 75.3164 -139.689 526.374 -162.645 -4.31526 -32.0926 -1113.75 PRESSAVG: 2753400 541.982 -157.701 133.79 -157.701 426.188 65.3034 134.207 55.6014 -1010.2 GPRESSAVG: 2753400 547.528 -165.326 131.045 -163.139 430.679 73.6269 138.214 51.0724 -1020.03 ENERGY: 2753400 6320.8903 12178.6698 5076.0649 256.5947 -113438.6549 1214.4771 2.3602 0.0000 35165.8667 -53223.7314 308.1015 -88389.5981 -53048.3702 308.8770 -12313.8236 53.0415 455174.7910 -14.0090 -13.9401 SMD 2753500 -23.4392 -3.74549 -22.8697 0 -0 49.5181 PRESSURE: 2753500 -11526.1 -436.026 384.183 -436.026 -11714.3 -51.2706 383.535 -62.9959 -12818.8 GPRESSURE: 2753500 838.175 -219.444 409.69 -295.256 579.646 283.363 224.581 60.9934 -799.729 PRESSAVG: 2753500 646.88 -183.969 63.7804 -183.969 469.136 76.7753 64.8706 71.4658 -1113.87 GPRESSAVG: 2753500 641.209 -176.627 61.1003 -174.03 472.112 73.9329 64.8813 73.4143 -1115.76 ENERGY: 2753500 6299.4662 12232.5164 5031.3036 251.1353 -113085.5419 1030.7277 1.7439 0.0000 35009.6977 -53228.9512 306.7332 -88238.6489 -53037.3351 307.7560 -12019.7426 206.0307 455504.4352 0.7148 -0.8137 SMD 2753600 -23.6959 -3.58539 -22.8247 0 -0 46.3248 PRESSURE: 2753600 -11460.7 -20.3409 197.77 -20.3409 -11470.5 380.007 196.19 363.198 -13478.5 GPRESSURE: 2753600 1000.75 -48.8026 176.47 -177.717 615.758 455.939 26.3682 238.48 -1119.3 PRESSAVG: 2753600 763.695 -180.07 130.98 -180.07 474.403 90.1597 131.204 75.4865 -1235.23 GPRESSAVG: 2753600 761.537 -183.156 136.34 -174.95 463.981 85.3968 124.9 72.0695 -1236.1 ENERGY: 2753600 6388.7555 12134.8935 5038.1875 248.5819 -112964.9970 1031.7393 1.7328 0.0000 34948.9624 -53172.1440 306.2011 -88121.1064 -52988.5147 308.1654 -12136.5788 165.7374 456205.4419 0.9552 -3.5264 SMD 2753700 -23.2853 -3.73471 -22.7155 0 -0 38.6654 PRESSURE: 2753700 -12219.7 140.995 -79.7253 140.995 -11821.5 -87.2191 -86.5255 -96.7225 -13449.4 GPRESSURE: 2753700 151.34 66.1031 -169.639 -31.4587 370.905 -10.5219 -31.1791 24.3482 -1299.41 PRESSAVG: 2753700 559.787 -100.789 61.4052 -100.789 648.962 86.2293 57.0563 73.1121 -1266.58 GPRESSAVG: 2753700 565.89 -105.774 49.9196 -100.947 649.664 93.0811 64.2716 68.061 -1264.8 ENERGY: 2753700 6429.7239 12159.2316 4964.7892 250.8698 -113126.4175 862.9064 1.3114 0.0000 35358.6968 -53098.8883 309.7909 -88457.5851 -52917.1651 308.9475 -12496.8532 -259.0565 455852.8215 -19.2766 -16.4152 SMD 2753800 -22.8885 -3.75959 -22.4295 0 -0 18.7261 PRESSURE: 2753800 -11338.1 -180.675 103.237 -180.675 -11716 -358.622 113.185 -370.997 -13826.7 GPRESSURE: 2753800 778.708 -197.023 -3.23775 -314.751 249.066 -201.46 141.6 -319.883 -1517.81 PRESSAVG: 2753800 643.894 3.09169 -18.9521 3.09169 583.274 -69.6855 -17.4302 -79.1693 -1191 GPRESSAVG: 2753800 633.168 7.02625 -12.1807 -4.39125 578.231 -62.7441 -10.7231 -76.2757 -1188.17 ENERGY: 2753800 6411.7103 12109.0516 4949.4850 259.3953 -113147.3430 1066.4311 1.4884 0.0000 35127.1005 -53222.6808 307.7618 -88349.7813 -53043.9509 309.0624 -12293.6245 -163.3464 456030.1486 12.0568 7.7440 SMD 2753900 -22.4364 -4.29668 -22.4199 0 -0 17.9903 PRESSURE: 2753900 -11636.9 -187.646 134.814 -187.646 -10782.3 -141.732 146.225 -157.165 -13605.1 GPRESSURE: 2753900 457.726 4.72384 66.9824 10.117 984.011 33.768 125.839 -98.104 -1506.64 PRESSAVG: 2753900 599.459 -127.663 67.3202 -127.663 673.374 77.2455 73.4444 63.7383 -1283.01 GPRESSAVG: 2753900 601.482 -121.671 80.6329 -123.779 679.458 53.4298 56.2119 57.6532 -1287.19 ENERGY: 2753900 6250.0241 12118.3993 4937.2504 243.8103 -113209.0487 1011.3202 2.1189 0.0000 35376.8034 -53269.3220 309.9495 -88646.1254 -53073.6485 308.7481 -12008.1039 -21.6334 455314.7215 -3.3929 -2.0842 SMD 2754000 -22.6683 -4.0033 -22.8223 0 -0 45.8749 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2754000 -10844.8 -276.774 304.846 -276.774 -10966 -134.839 320.283 -151.65 -13050.7 GPRESSURE: 2754000 1138.16 -106.661 52.075 -201.063 763.564 80.2635 202.424 74.8831 -1152.7 PRESSAVG: 2754000 640.481 -173.663 96.5228 -173.663 713.154 101.611 113.757 83.8666 -1366.46 GPRESSAVG: 2754000 652.417 -181.474 90.7832 -172.257 713.521 113.874 123.799 91.4126 -1362.17 TIMING: 2754000 CPU: 64067.4, 0.0232085/step Wall: 64067.4, 0.0232085/step, 20.9264 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2754000 6311.8880 12153.4154 4964.4346 272.4489 -113369.2788 1342.2228 3.3376 0.0000 35033.1435 -53288.3880 306.9386 -88321.5315 -53098.1402 308.5062 -11620.5058 249.6736 454395.2975 -4.2765 1.2548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2754000 WRITING COORDINATES TO DCD FILE AT STEP 2754000 WRITING COORDINATES TO RESTART FILE AT STEP 2754000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2754000 FINISHED WRITING RESTART VELOCITIES SMD 2754100 -23.184 -3.88612 -23.1082 0 -0 65.6738 PRESSURE: 2754100 -11708.3 -227.738 124.072 -227.738 -11193 100.401 130.166 92.7112 -12889.9 GPRESSURE: 2754100 363.05 7.61568 157.583 -7.80738 628.952 -3.7505 69.7688 118.059 -1207.47 PRESSAVG: 2754100 686.974 -143.059 80.3445 -143.059 672.772 -5.11014 88.8007 -17.2564 -1240.86 GPRESSAVG: 2754100 686.727 -135.734 75.1233 -159.514 673.635 -11.4792 86.8673 -7.17142 -1240.11 ENERGY: 2754100 6289.3347 12136.3283 4954.1347 239.2619 -113026.5226 995.2983 1.1104 0.0000 35137.6529 -53273.4014 307.8543 -88411.0543 -53084.5864 307.4839 -11930.3873 -71.8232 456142.1994 39.6285 40.0833 SMD 2754200 -22.9763 -4.28519 -23.0314 0 -0 60.2645 PRESSURE: 2754200 -11536.1 -25.0996 313.227 -25.0996 -11159.4 -75.5634 327.932 -85.2035 -13400.8 GPRESSURE: 2754200 682.581 -50.5816 362.691 -165.156 847.777 -211.69 330.418 -196.09 -1316.16 PRESSAVG: 2754200 592.059 -124.405 179.757 -124.405 594.376 -42.2915 190.564 -50.8015 -1269.16 GPRESSAVG: 2754200 590.64 -133.052 189.128 -121.871 599.164 -36.7299 183.044 -50.8928 -1274.24 ENERGY: 2754200 6335.8166 12207.5342 4920.4925 239.0958 -113255.7251 994.3336 1.7532 0.0000 35349.5976 -53207.1016 309.7112 -88556.6993 -53020.8799 308.5240 -12032.1194 71.4008 455682.9843 -27.5760 -28.1466 SMD 2754300 -22.4412 -4.31764 -22.4343 0 -0 18.71 PRESSURE: 2754300 -12056.6 59.6596 -261.968 59.6596 -11296.4 -108.831 -258.013 -123.032 -14060.5 GPRESSURE: 2754300 751.956 38.2952 -73.3302 -26.3014 1069.02 -154.155 -182.422 -88.9324 -1510.31 PRESSAVG: 2754300 698.022 -72.1175 92.5148 -72.1175 791.732 77.4834 103.847 66.3931 -1390.28 GPRESSAVG: 2754300 701.419 -70.452 81.164 -70.8354 790.234 76.3692 114.359 64.4443 -1376.7 ENERGY: 2754300 6361.4879 12202.2406 5021.7628 263.1521 -113382.7636 1174.5173 1.6790 0.0000 35174.8951 -53183.0289 308.1806 -88357.9240 -53000.3386 308.1369 -12471.1445 103.5550 454892.0034 33.1582 38.3166 SMD 2754400 -21.9813 -4.07023 -22.4203 0 -0 17.6715 PRESSURE: 2754400 -12021.4 98.2757 32.9517 98.2757 -11686.6 241.341 36.9139 232.304 -13605.1 GPRESSURE: 2754400 605.898 -94.711 -18.4466 81.7174 547.782 345.937 90.1483 25.4505 -1384.69 PRESSAVG: 2754400 588.153 -43.7094 111.887 -43.7094 570.475 -20.1554 112.85 -30.7109 -1197.79 GPRESSAVG: 2754400 582.086 -49.9664 115.63 -38.019 570.556 -13.3857 114.71 -43.501 -1206.55 ENERGY: 2754400 6399.4868 12120.6814 4933.0440 236.7959 -113127.1598 1073.6922 1.5502 0.0000 35194.1192 -53167.7903 308.3490 -88361.9095 -52981.9917 308.5351 -12437.7006 -77.0021 455543.3326 -13.0529 -17.9685 SMD 2754500 -22.3284 -3.97333 -22.492 0 -0 22.5834 PRESSURE: 2754500 -11250.6 -94.2993 384.343 -94.2993 -11656.5 218.187 397.771 205.973 -13456.4 GPRESSURE: 2754500 1065.09 -171.334 201.966 -244.557 432.296 39.593 233.778 36.3761 -1340.16 PRESSAVG: 2754500 710.533 -52.2721 205.43 -52.2721 532.127 55.3048 211.323 45.9278 -1241.06 GPRESSAVG: 2754500 698.766 -43.0859 204.107 -50.5013 533.619 49.8687 190.484 41.2905 -1243.06 ENERGY: 2754500 6331.6933 12255.5699 4937.3628 235.8526 -113200.7169 1139.6761 2.0283 0.0000 35223.2269 -53075.3070 308.6040 -88298.5338 -52883.7069 308.2566 -12121.1559 52.4088 456171.0757 0.5324 -3.5593 SMD 2754600 -22.7916 -4.07144 -22.5617 0 -0 27.3532 PRESSURE: 2754600 -11562.8 152.2 391.742 152.2 -11513.7 273.098 405.676 267.489 -13579.6 GPRESSURE: 2754600 451.282 128.079 291.174 8.41421 267.878 152.542 301.557 148.531 -1429.69 PRESSAVG: 2754600 850.119 -57.6203 191.937 -57.6203 560.691 181.727 204.963 171.807 -1300.26 GPRESSAVG: 2754600 864.19 -56.3629 192.246 -50.1418 553.85 168.265 217.097 189.536 -1299.3 ENERGY: 2754600 6397.1455 12312.4046 4951.3486 244.3619 -113426.8339 1226.1765 1.0506 0.0000 35346.5606 -52947.7856 309.6846 -88294.3463 -52764.8592 309.3558 -12218.6976 -236.8431 456470.7107 36.8511 39.5808 SMD 2754700 -23.001 -3.79826 -22.7857 0 -0 42.8458 PRESSURE: 2754700 -10928.4 -280.999 431.789 -280.999 -11397.3 160.984 448.337 157.372 -13436.2 GPRESSURE: 2754700 982.232 -145.037 214.666 -222.441 500.175 -16.2522 126.077 41.1947 -1336.44 PRESSAVG: 2754700 862.243 -68.4289 112.098 -68.4289 473.621 33.1064 126.345 32.8464 -1268.65 GPRESSAVG: 2754700 860.294 -74.2577 109.611 -75.9321 480.842 53.4829 123.327 28.6927 -1264.86 ENERGY: 2754700 6448.5524 12201.9932 5017.1289 253.0666 -113339.4213 1302.6063 1.2099 0.0000 35199.1746 -52915.6895 308.3933 -88114.8641 -52733.9547 309.7416 -11920.6241 48.6549 456207.4547 22.4047 25.4266 SMD 2754800 -23.0911 -3.62113 -23.1048 0 -0 64.9513 PRESSURE: 2754800 -10964.6 -34.8884 128.334 -34.8884 -11441.9 468.385 135.98 464.557 -13254.3 GPRESSURE: 2754800 1028.63 -2.44799 -44.3701 -69.0608 816.433 344.3 73.6786 424.29 -796.347 PRESSAVG: 2754800 865.713 -75.9105 94.776 -75.9105 451.96 98.1777 108.33 92.411 -1198.63 GPRESSAVG: 2754800 858.379 -67.1693 94.5808 -80.8894 465.196 92.1571 113.93 90.6355 -1194.03 ENERGY: 2754800 6387.3702 12256.6688 4985.1939 251.4370 -113360.4578 1316.1521 0.9640 0.0000 35252.1760 -52910.4959 308.8576 -88162.6719 -52725.8496 309.2095 -11886.9567 349.5721 456003.2508 39.6803 43.1812 SMD 2754900 -23.4556 -3.76614 -22.4912 0 -0 22.2497 PRESSURE: 2754900 -11683.8 172.4 480.557 172.4 -12294.1 391.849 484.9 384.424 -14024.5 GPRESSURE: 2754900 725.205 201.622 96.7847 -25.1266 94.5737 121.532 342.835 253.254 -1462.95 PRESSAVG: 2754900 668.308 -90.9645 96.2406 -90.9645 542.667 57.4788 105.699 50.9505 -1283.31 GPRESSAVG: 2754900 674.948 -88.9215 105.313 -88.1152 541.17 56.7892 94.3898 52.5365 -1291.78 ENERGY: 2754900 6325.5133 12286.0935 5028.8511 263.7160 -113311.4889 1134.5047 0.8295 0.0000 35316.7948 -52955.1861 309.4238 -88271.9809 -52764.9124 309.2068 -12667.4998 -214.3890 456401.9718 -24.1122 -25.2191 SMD 2755000 -23.3887 -3.70586 -22.8101 0 -0 44.3311 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2755000 -11812.1 -175.624 464.967 -175.624 -12163 -95.1793 463.015 -103.845 -13388.9 GPRESSURE: 2755000 886.537 -138.418 195.086 -62.9622 380.246 123.777 237.588 -90.797 -1095.54 PRESSAVG: 2755000 759.149 -97.8257 129.578 -97.8257 519.122 -13.5049 130.127 -20.1277 -1218.51 GPRESSAVG: 2755000 756.459 -100.578 120.624 -91.7312 505.21 -11.299 147.006 -14.9673 -1212.95 TIMING: 2755000 CPU: 64090.8, 0.0233306/step Wall: 64090.8, 0.0233306/step, 21.03 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2755000 6320.6798 12181.4346 4998.6268 247.1878 -113166.9811 1144.6642 0.6920 0.0000 35306.4199 -52967.2761 309.3329 -88273.6960 -52779.4872 309.3457 -12454.6627 57.0817 456002.8885 19.9194 16.2388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2755000 WRITING COORDINATES TO DCD FILE AT STEP 2755000 WRITING COORDINATES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART VELOCITIES SMD 2755100 -22.9638 -3.91669 -23.2184 0 -0 72.6368 PRESSURE: 2755100 -11718.6 -16.5999 326.746 -16.5999 -12323.1 317.592 312.697 311.854 -12607.8 GPRESSURE: 2755100 676.954 -231.967 37.318 -136.384 -69.948 311.287 174.811 251.174 -578.408 PRESSAVG: 2755100 661.94 -99.1546 136.897 -99.1546 372.625 92.6033 131.907 86.476 -1000.87 GPRESSAVG: 2755100 654.489 -108.397 143.771 -99.4438 372.271 95.6259 122.685 75.2394 -1012.14 ENERGY: 2755100 6365.6856 12257.3422 4996.1404 248.8335 -113091.9177 1123.5415 2.0658 0.0000 35013.4642 -53084.8447 306.7662 -88098.3089 -52898.8558 308.8152 -12216.4947 9.5326 457019.6318 11.2322 4.8728 SMD 2755200 -23.1399 -4.42409 -22.7237 0 -0 38.1896 PRESSURE: 2755200 -11472.3 348.001 24.2068 348.001 -11799.3 118.542 -6.699 117.634 -13117.8 GPRESSURE: 2755200 569.635 272.737 -61.0835 19.9128 559.128 90.5871 -4.91601 31.403 -1143.1 PRESSAVG: 2755200 637.132 -61.249 165.955 -61.249 408.888 54.3843 145.571 49.1409 -972.282 GPRESSAVG: 2755200 631.303 -51.4725 163.682 -73.4066 403.041 54.604 152.076 49.9246 -970.319 ENERGY: 2755200 6299.2452 12178.8265 4997.4900 241.4366 -113242.1570 1224.7675 3.7452 0.0000 35108.3459 -53188.3000 307.5975 -88296.6459 -53000.5640 308.2114 -12129.7829 -4.7808 456222.7006 24.5791 21.3416 SMD 2755300 -23.2435 -4.42521 -22.4037 0 -0 15.8907 PRESSURE: 2755300 -10819.3 107.104 379.142 107.104 -11663.9 486.038 350.844 476.972 -12967.6 GPRESSURE: 2755300 663.248 -47.6722 281.123 85.6589 228.471 300.69 199.11 348.787 -1292.25 PRESSAVG: 2755300 706.767 -13.1099 72.6371 -13.1099 401.289 162.285 44.311 157.129 -1081.42 GPRESSAVG: 2755300 716.416 -14.9958 82.3144 -4.6686 397.488 153.324 40.1502 169.366 -1082.14 ENERGY: 2755300 6289.7442 12209.0531 5015.5894 238.8569 -113090.9387 1046.3055 3.7559 0.0000 35115.8562 -53171.7775 307.6633 -88287.6337 -52982.5078 308.0323 -11816.9193 -133.5093 456298.3185 8.8801 10.5883 SMD 2755400 -22.9304 -4.21946 -22.5137 0 -0 23.4632 PRESSURE: 2755400 -11141.4 131.922 154.613 131.922 -11277.6 340.923 133.876 329.605 -12841.9 GPRESSURE: 2755400 835.919 93.7579 41.4685 13.003 497.003 144.751 332.373 182.966 -1041.79 PRESSAVG: 2755400 721.243 -4.77047 79.9002 -4.77047 366.657 157.695 55.4091 149.773 -1050.72 GPRESSAVG: 2755400 733.318 -2.66425 74.8602 -2.5871 363.926 156.971 55.067 141.228 -1046.06 ENERGY: 2755400 6202.2008 12235.1316 4962.9166 249.7483 -113326.2072 1222.2668 3.3599 0.0000 35294.6707 -53155.9124 309.2300 -88450.5831 -52964.7841 307.8756 -11753.6384 97.0442 456489.1088 12.3918 17.0612 SMD 2755500 -22.9121 -4.17552 -22.6278 0 -0 31.3203 PRESSURE: 2755500 -11616 -22.6219 370.507 -22.6219 -11530.3 -82.6087 352.768 -86.834 -13408.1 GPRESSURE: 2755500 612.846 -26.1374 243.317 -93.7107 484.841 -108.488 386.157 203.421 -1262.93 PRESSAVG: 2755500 774.877 -103.767 134.505 -103.767 407.077 52.2355 117.24 43.2775 -1182.63 GPRESSAVG: 2755500 775.441 -116.862 129.651 -102.248 413.382 60.41 125.714 48.2168 -1177.98 ENERGY: 2755500 6398.1070 12241.0194 4999.8635 245.0372 -113071.5562 987.6649 2.5558 0.0000 35105.4537 -53091.8549 307.5722 -88197.3085 -52913.7522 308.0427 -12184.7978 -55.0818 457451.3687 -0.2258 3.6137 SMD 2755600 -22.8641 -4.82704 -22.5482 0 -0 25.7228 PRESSURE: 2755600 -11445.5 342.123 438.982 342.123 -11513.3 -262.101 418.005 -264.221 -12920.6 GPRESSURE: 2755600 718.787 201.698 311.515 202.119 477.206 -248.87 304.895 -205.239 -710.51 PRESSAVG: 2755600 743.697 14.7341 173.304 14.7341 366.627 79.1487 156.254 75.729 -1053.97 GPRESSAVG: 2755600 742.6 27.9903 174.347 4.64034 373.305 70.5932 147.434 70.0386 -1054.74 ENERGY: 2755600 6427.9121 12212.1175 4985.2834 246.8372 -113281.9302 1221.3615 1.9034 0.0000 35111.0606 -53075.4545 307.6213 -88186.5150 -52893.3570 308.6361 -11959.8173 161.8275 455438.9351 18.7833 20.3898 SMD 2755700 -22.4979 -5.01682 -22.7914 0 -0 42.5455 PRESSURE: 2755700 -11528.4 -142.108 164.219 -142.108 -12315.9 -200.503 138.781 -206 -13243.9 GPRESSURE: 2755700 684.624 -173.878 242.74 -155.029 48.5599 -165.725 50.1572 -78.3983 -1327.77 PRESSAVG: 2755700 777.361 16.4246 117.628 16.4246 308.432 6.21901 95.4779 6.13879 -1113.16 GPRESSAVG: 2755700 770.767 11.0542 121.55 21.5605 310.577 9.68273 95.715 10.3076 -1113.19 ENERGY: 2755700 6332.1367 12316.5703 5041.1754 261.4853 -113261.8005 971.0821 2.6713 0.0000 35219.7804 -53116.8990 308.5738 -88336.6794 -52933.7152 309.3175 -12362.7222 -198.1962 456006.1065 -9.1230 -10.6164 SMD 2755800 -22.4693 -4.64545 -22.7429 0 -0 39.1125 PRESSURE: 2755800 -11585.2 -229.483 122.594 -229.483 -11824 262.362 105.876 259.528 -12920.7 GPRESSURE: 2755800 713.362 -160.084 185.957 -16.0985 397.277 112.933 151.678 36.4095 -1095.65 PRESSAVG: 2755800 742.842 1.66961 135.409 1.66961 361.38 191.819 111.347 189.769 -1051.22 GPRESSAVG: 2755800 738.256 2.39771 137.11 7.92475 368.429 188.615 112.133 186.519 -1059.34 ENERGY: 2755800 6298.4369 12129.2187 5088.4213 227.4191 -113308.0000 1199.8715 1.1239 0.0000 35238.1063 -53125.4023 308.7344 -88363.5086 -52936.7022 308.7788 -12109.9589 4.9968 456134.1126 17.6665 15.7826 SMD 2755900 -22.6194 -4.35825 -22.4789 0 -0 20.6999 PRESSURE: 2755900 -11830.5 -149.723 331.243 -149.723 -12125.8 261.102 341.693 258.057 -12546.4 GPRESSURE: 2755900 399.648 -87.6439 186.535 -225.831 363.025 87.2067 196.228 43.9192 -842.369 PRESSAVG: 2755900 722.247 -60.1562 180.954 -60.1562 325.355 178.162 181.915 171.612 -1106.17 GPRESSAVG: 2755900 725.272 -64.075 182.149 -58.8213 316.543 185.228 177.776 167.313 -1103.73 ENERGY: 2755900 6310.1726 12148.4379 5015.9744 249.0587 -113563.0888 1516.4928 1.2651 0.0000 35191.7243 -53129.9630 308.3280 -88321.6873 -52948.7331 308.4347 -12167.5680 -26.5653 455974.3546 -19.5228 -20.6366 SMD 2756000 -22.7571 -4.11276 -22.797 0 -0 42.7288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2756000 -11065.6 145.499 80.0249 145.499 -11266.6 459.689 78.4255 450.536 -13029.8 GPRESSURE: 2756000 855.199 50.3662 -55.512 98.3168 938.63 275.793 -104.364 305.235 -961.954 PRESSAVG: 2756000 713.112 -38.1204 165.351 -38.1204 371.981 113.548 171.794 107.511 -1132.26 GPRESSAVG: 2756000 712.033 -34.7253 155.968 -44.0035 375.329 107.015 163.52 106.972 -1125.09 TIMING: 2756000 CPU: 64114, 0.0232632/step Wall: 64114, 0.0232632/step, 20.9627 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2756000 6281.3557 12173.7243 4987.6549 269.8078 -113046.3619 1070.1978 0.5302 0.0000 35102.2945 -53160.7968 307.5445 -88263.0913 -52979.3428 308.1820 -11787.3403 277.2917 455713.1334 -15.7221 -12.5757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2756000 WRITING COORDINATES TO DCD FILE AT STEP 2756000 WRITING COORDINATES TO RESTART FILE AT STEP 2756000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2756000 FINISHED WRITING RESTART VELOCITIES SMD 2756100 -22.8853 -3.90801 -22.8037 0 -0 43.1225 PRESSURE: 2756100 -11438.5 123.264 414.626 123.264 -12817.8 328.053 413.822 322.643 -13112.6 GPRESSURE: 2756100 955.657 202.321 300.165 6.01147 -7.36711 244.2 375.571 72.8797 -1060.91 PRESSAVG: 2756100 708.618 28.2047 92.1491 28.2047 432.119 50.4913 89.7591 45.128 -1191.24 GPRESSAVG: 2756100 715.085 29.2842 95.8645 20.5608 435.019 50.0866 101.428 50.3935 -1192.2 ENERGY: 2756100 6353.1144 12143.5086 5000.7793 251.2746 -113220.1050 1128.5418 0.5723 0.0000 35119.0771 -53223.2370 307.6915 -88342.3140 -53042.2491 308.1785 -12456.3108 -37.5390 455546.6438 -16.8356 -14.0325 SMD 2756200 -22.5554 -4.12757 -22.7329 0 -0 38.1346 PRESSURE: 2756200 -11098.6 -2.17062 536.129 -2.17062 -12032.9 365.396 533.514 356.385 -12966.3 GPRESSURE: 2756200 1372.61 -21.9888 371.993 -39.2312 853.306 357.885 389.171 264.31 -658.759 PRESSAVG: 2756200 872.719 -7.41195 150.187 -7.41195 399.531 119.135 146.621 109.664 -1295.99 GPRESSAVG: 2756200 869.041 -9.42016 146.77 -2.4259 387.609 128.505 154.846 102.732 -1292.03 ENERGY: 2756200 6273.1765 12230.7659 5055.9727 257.9109 -113458.4225 1228.7957 1.0540 0.0000 35256.8463 -53153.9006 308.8986 -88410.7469 -52965.7618 308.4106 -12032.5986 522.3850 454236.5567 -7.9139 -11.7950 LDB: ============= START OF LOAD BALANCING ============== 64163.1 LDB: ============== END OF LOAD BALANCING =============== 64163.1 SMD 2756300 -22.3163 -4.69836 -22.4197 0 -0 16.3071 PRESSURE: 2756300 -11787.5 64.9609 207.346 64.9609 -11687.1 262.178 211.168 248.863 -13347.7 GPRESSURE: 2756300 612.509 -34.293 85.4318 -20.4669 527.766 95.9357 -11.0102 167.176 -1416.67 PRESSAVG: 2756300 778.138 -34.5905 188.011 -34.5905 485.235 77.2153 189.526 66.8555 -1133.42 GPRESSAVG: 2756300 777.026 -31.3934 192.192 -28.2351 486.442 76.5793 171.757 64.5313 -1138.58 ENERGY: 2756300 6253.5583 12254.6449 5030.5990 251.4027 -113210.3672 1177.4246 0.8246 0.0000 35210.1368 -53031.7763 308.4893 -88241.9131 -52845.2598 309.1066 -12274.0836 -92.1332 455269.0040 43.3193 41.6289 LDB: ============= START OF LOAD BALANCING ============== 64165.4 LDB: TIME 64165.4 LOAD: AVG 1.54552 MAX 1.59452 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25897 LDB: TIME 64165.4 LOAD: AVG 1.54552 MAX 1.59452 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25897 LDB: ============== END OF LOAD BALANCING =============== 64165.4 SMD 2756400 -22.6329 -4.75609 -22.7812 0 -0 41.3507 PRESSURE: 2756400 -11250.2 116.908 259.334 116.908 -12741.4 724.471 246.278 716.32 -12885.1 GPRESSURE: 2756400 1260.61 75.3357 65.0058 87.4597 -176.001 404.468 360.338 205.877 -956.825 PRESSAVG: 2756400 822.001 -27.3639 175.224 -27.3639 389.171 133.204 167.86 125.331 -1244.92 GPRESSAVG: 2756400 813.205 -35.5578 169.192 -23.9741 388.083 131.306 170.358 123.095 -1238.09 ENERGY: 2756400 6490.0160 12187.6474 5057.7503 251.6121 -113255.5701 1176.3004 0.9280 0.0000 35040.5162 -53050.7997 307.0032 -88091.3159 -52870.5211 308.8547 -12292.2213 42.5943 454863.3361 -11.2481 -12.2668 SMD 2756500 -22.9036 -4.42893 -22.9151 0 -0 50.5884 PRESSURE: 2756500 -11304.9 -17.8438 29.1382 -17.8438 -11795 201.609 28.2879 196.828 -12906.2 GPRESSURE: 2756500 909.495 -47.018 -106.243 6.49564 407.58 91.7787 91.4604 12.7088 -1122.06 PRESSAVG: 2756500 808.589 -18.0661 144.097 -18.0661 483.189 136.823 137.527 131 -1180.46 GPRESSAVG: 2756500 800.147 -12.5786 143.74 -15.8672 490.709 132.539 138.629 147.026 -1194.65 ENERGY: 2756500 6433.0137 12254.6809 5020.8346 236.6403 -113516.6594 1258.4958 1.1478 0.0000 35391.0655 -52920.7807 310.0745 -88311.8462 -52740.0134 309.4370 -12002.0173 65.0063 454438.8834 37.1049 32.0698 SMD 2756600 -22.8174 -4.05403 -22.9106 0 -0 50.2024 PRESSURE: 2756600 -11567.8 214.987 254.916 214.987 -11523.8 719.403 258.872 711.493 -13500.2 GPRESSURE: 2756600 541.693 162.244 130.939 103.255 393.997 590.221 -26.6272 354.055 -1673.56 PRESSAVG: 2756600 747.569 -53.7773 157.681 -53.7773 434.416 199.08 160.388 192.866 -1185.28 GPRESSAVG: 2756600 764.792 -51.9418 163.871 -53.7502 434.395 209.974 163.38 177.004 -1181.62 ENERGY: 2756600 6367.5148 12121.0104 4971.1810 247.0728 -112982.2748 1018.5446 0.8330 0.0000 35312.6901 -52943.4282 309.3878 -88256.1183 -52755.8029 309.8702 -12197.2427 -245.9578 455724.1451 -1.1001 5.8570 SMD 2756700 -22.4615 -3.94399 -22.6515 0 -0 32.1323 PRESSURE: 2756700 -10622.4 -96.1275 476.042 -96.1275 -11518.3 6.45995 477.199 0.435281 -13046.7 GPRESSURE: 2756700 1339.71 -64.0273 152.075 -27.171 497.409 106.535 -7.7055 -319.381 -1209.98 PRESSAVG: 2756700 779.213 -4.17868 71.258 -4.17868 406.084 28.9603 74.6354 20.6399 -1162.66 GPRESSAVG: 2756700 786.016 -2.5545 71.7625 -22.2261 409.584 26.0171 82.0549 25.6059 -1161.09 ENERGY: 2756700 6366.7584 12278.2929 5045.4069 244.9908 -113101.0710 1136.7948 0.8999 0.0000 35044.8660 -52983.0612 307.0413 -88027.9272 -52801.2433 308.5475 -11729.1078 209.0473 455305.6722 7.5449 11.5045 SMD 2756800 -21.8333 -4.04998 -22.6955 0 -0 35.122 PRESSURE: 2756800 -11507.1 -118.029 -38.252 -118.029 -11578.2 -216.816 -41.6455 -221.371 -12925.5 GPRESSURE: 2756800 949.666 -49.6496 -148.6 51.8001 655.223 -20.2277 -79.7234 -76.4666 -723.733 PRESSAVG: 2756800 754.09 -109.813 124.016 -109.813 455.224 50.1536 122.434 43.2004 -1253.74 GPRESSAVG: 2756800 750.452 -113.673 117.145 -102.036 456.656 51.6578 118.413 39.305 -1246.61 ENERGY: 2756800 6353.7225 12162.7928 5044.1545 256.8782 -113023.9644 1158.6484 1.0043 0.0000 35074.5167 -52972.2469 307.3011 -88046.7637 -52791.4038 308.5635 -12003.6082 293.7186 455279.0048 -14.8100 -13.1665 SMD 2756900 -21.7965 -4.05602 -22.3988 0 -0 14.4402 PRESSURE: 2756900 -11923.3 -21.1452 -17.7242 -21.1452 -12060.1 99.6716 -21.4235 92.4472 -13244.8 GPRESSURE: 2756900 433.606 -36.2601 47.123 -73.6735 146.434 -22.6591 17.2389 101.016 -1161.83 PRESSAVG: 2756900 671.039 -62.7245 45.4216 -62.7245 453.731 91.0054 41.7379 87.0507 -1196 GPRESSAVG: 2756900 665.471 -56.0453 51.1523 -62.2312 452.249 84.8178 40.3837 91.2898 -1192.94 ENERGY: 2756900 6361.8599 12270.8315 4995.7042 256.2600 -113288.9604 1178.5543 1.3829 0.0000 35188.8981 -53035.4694 308.3032 -88224.3674 -52848.1459 308.5387 -12409.4004 -193.9283 454920.5565 -23.7448 -25.0733 SMD 2757000 -22.1675 -4.63654 -22.9522 0 -0 52.818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2757000 -11527.8 259.642 -132.735 259.642 -12264 -112.4 -128.656 -119.518 -13095.8 GPRESSURE: 2757000 711.572 143.89 -102.439 219.131 236.041 -301.239 -144.605 -116.91 -1203.75 PRESSAVG: 2757000 732.883 24.847 -25.0645 24.847 525.822 114.673 -27.6055 105.226 -1126.05 GPRESSAVG: 2757000 736.057 9.17863 -28.4877 28.9069 530.921 117.023 -14.582 106.187 -1137.24 TIMING: 2757000 CPU: 64137.2, 0.0232203/step Wall: 64137.2, 0.0232203/step, 20.9176 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2757000 6401.5461 12147.9954 5029.1756 256.2498 -113216.5405 1202.0299 1.4601 0.0000 35138.0159 -53040.0677 307.8574 -88178.0836 -52849.3394 308.7972 -12295.8911 -85.3804 455734.7523 44.2188 43.2460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2757000 WRITING COORDINATES TO DCD FILE AT STEP 2757000 WRITING COORDINATES TO RESTART FILE AT STEP 2757000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2757000 FINISHED WRITING RESTART VELOCITIES SMD 2757100 -22.5573 -4.83497 -23.2225 0 -0 71.5311 PRESSURE: 2757100 -11320.2 -73.1852 -98.9304 -73.1852 -12157.5 162.506 -93.6203 167.529 -13088.4 GPRESSURE: 2757100 786.034 -145.924 -24.1889 -132.144 344.998 -76.1046 -144.977 179.979 -1017.33 PRESSAVG: 2757100 754.916 -53.5702 25.124 -53.5702 459.317 139.398 29.4144 139.171 -1223.86 GPRESSAVG: 2757100 749.887 -41.5973 29.979 -59.0606 459.447 131.452 13.8957 137.446 -1226.49 ENERGY: 2757100 6293.7277 12218.4728 5013.4154 250.2925 -113196.6198 1185.2038 2.2108 0.0000 35140.7221 -53092.5747 307.8812 -88233.2968 -52907.4527 308.6482 -12188.7383 37.9016 456393.4146 -3.2093 -5.7193 SMD 2757200 -22.4869 -4.41922 -22.4754 0 -0 19.5538 PRESSURE: 2757200 -11252.4 -122.024 -178.758 -122.024 -11635.6 148.697 -177.961 154.621 -13405.5 GPRESSURE: 2757200 840.328 -189.514 -144.922 -264.338 975.915 201.77 -206.074 25.8064 -1180.5 PRESSAVG: 2757200 793.369 -47.9563 16.8408 -47.9563 371.941 165.863 18.6686 170.005 -1174.05 GPRESSAVG: 2757200 797.313 -57.9228 12.6709 -47.0558 365.862 172.904 23.7503 172.368 -1169.59 ENERGY: 2757200 6411.6017 11938.9215 4991.2292 255.5406 -113275.7507 1270.5428 2.3233 0.0000 35227.5192 -53178.0724 308.6416 -88405.5916 -52989.8099 308.1052 -12097.8199 211.9133 455813.4839 -2.9145 -2.1374 SMD 2757300 -22.0918 -3.77594 -22.0925 0 0 -7.11902 PRESSURE: 2757300 -11535.6 -155.265 270.446 -155.265 -11362.9 503.531 282.343 501.935 -13186.3 GPRESSURE: 2757300 745.922 -216.31 211.697 -113.366 814.926 208.582 40.0902 451.472 -1172.5 PRESSAVG: 2757300 741.161 -91.2575 -9.62766 -91.2575 527.678 125.822 -2.56417 126.664 -1373.43 GPRESSAVG: 2757300 745.279 -79.7153 -2.13237 -93.9215 520.138 123.974 -10.4358 121.018 -1367.62 ENERGY: 2757300 6288.3497 12175.4909 4977.5584 242.8186 -113210.5946 1276.8871 1.5178 0.0000 35099.0762 -53148.8960 307.5163 -88247.9722 -52965.6136 307.9003 -12028.2655 129.4503 455088.9311 -34.8652 -34.0668 SMD 2757400 -22.0187 -3.78286 -21.9785 0 0 -15.111 PRESSURE: 2757400 -11490.7 -201.303 -16.8008 -201.303 -12167.6 471.9 -10.7655 479.178 -13451.8 GPRESSURE: 2757400 826.426 -247.93 -107.618 -187.28 262.736 272.725 -96.058 403.054 -1143.48 PRESSAVG: 2757400 741.983 -26.2404 -35.1306 -26.2404 509.982 170.4 -25.1664 172.483 -1286.99 GPRESSAVG: 2757400 743.616 -29.2069 -41.963 -16.4218 509.774 173.038 -14.4309 172.62 -1289.76 ENERGY: 2757400 6357.0628 12194.5932 5046.3483 243.5773 -113532.3265 1339.4590 2.1963 0.0000 35119.9820 -53229.1075 307.6994 -88349.0895 -53039.1273 308.1925 -12370.0317 -18.1062 454776.3324 -11.6740 -12.1234 SMD 2757500 -22.5848 -3.93612 -22.3425 0 -0 10.1071 PRESSURE: 2757500 -11769.5 224.862 -82.1692 224.862 -11707.5 477.892 -78.6113 487.457 -13556.6 GPRESSURE: 2757500 329.553 122.625 35.7204 166.522 187.552 393.306 -42.2464 405.287 -1547.39 PRESSAVG: 2757500 786.768 53.7385 -26.1081 53.7385 589.489 132.624 -18.9964 144.905 -1315.16 GPRESSAVG: 2757500 790.978 46.7221 -25.2668 51.5419 585.607 132.812 -30.1719 152.981 -1316.04 ENERGY: 2757500 6389.7718 12067.4933 5071.6699 255.6198 -113135.9885 1010.2003 3.5518 0.0000 35131.5747 -53206.1068 307.8010 -88337.6815 -53022.6746 308.0042 -12344.5474 -343.4297 455876.8204 20.3651 20.1834 SMD 2757600 -22.8029 -4.41451 -22.6929 0 -0 34.3871 PRESSURE: 2757600 -11257.4 317.059 -72.4541 317.059 -11149 376.705 -76.3718 392.159 -13237.9 GPRESSURE: 2757600 736.498 321.969 22.8413 304.9 989.342 125.491 -39.0261 382.754 -1111.23 PRESSAVG: 2757600 718.843 59.8772 -18.1465 59.8772 408.879 291.193 -17.3081 303.269 -1214.89 GPRESSAVG: 2757600 714.998 64.7446 -14.4062 62.5794 415.522 285.623 -6.90168 302.996 -1219.46 ENERGY: 2757600 6313.4652 12155.9930 5007.6632 238.4489 -113296.2242 1243.4688 2.9325 0.0000 35116.9110 -53217.3416 307.6725 -88334.2526 -53031.6224 307.9576 -11881.4464 204.8696 455479.9849 -29.0556 -29.6454 SMD 2757700 -22.9902 -4.58425 -22.8442 0 -0 44.8283 PRESSURE: 2757700 -11059.3 -52.0444 -219.28 -52.0444 -12217.9 355.629 -219.314 354.272 -13802.4 GPRESSURE: 2757700 1018.12 -124.534 -201.188 -88.0021 92.2791 126.422 -74.4439 30.2712 -1649.77 PRESSAVG: 2757700 758.644 55.4011 -36.4072 55.4011 525.889 153.854 -39.0501 160.862 -1318.02 GPRESSAVG: 2757700 762.576 52.5737 -39.9036 47.2596 517.353 156.571 -33.0049 156.579 -1311.24 ENERGY: 2757700 6502.5278 12174.4746 5032.0298 269.6421 -113156.4051 1155.2657 2.9157 0.0000 34870.0416 -53149.5078 305.5096 -88019.5494 -52969.4153 308.4643 -12359.8423 -179.7901 456976.1832 -11.1637 -10.4376 SMD 2757800 -22.7248 -4.84314 -22.5882 0 -0 26.9699 PRESSURE: 2757800 -11481.7 4.98323 -172.759 4.98323 -11823 277.314 -180.613 275.07 -13672.7 GPRESSURE: 2757800 849.368 145.931 -126.428 53.5868 505.146 215.263 -127.66 61.8879 -1273.14 PRESSAVG: 2757800 706.701 -28.9094 -77.5661 -28.9094 474.163 228.452 -82.6419 227.31 -1249.13 GPRESSAVG: 2757800 709.061 -23.7268 -71.7416 -29.9578 475.829 228.678 -97.8972 229.198 -1250.73 ENERGY: 2757800 6424.7206 12117.6669 4971.7449 252.4057 -113524.9634 1364.7889 2.0924 0.0000 35209.4272 -53182.1169 308.4831 -88391.5440 -52992.0474 308.6427 -12325.8155 27.1241 456278.2922 -22.7563 -21.9461 SMD 2757900 -22.0317 -4.91213 -22.3012 0 -0 6.96264 PRESSURE: 2757900 -12023.4 -92.7859 -219.678 -92.7859 -12071.8 149.217 -220.907 155.486 -13594.1 GPRESSURE: 2757900 686.69 -29.5743 -278.404 120.515 421.797 52.1596 -108.641 118.745 -1120.53 PRESSAVG: 2757900 696.78 31.6509 -38.0662 31.6509 617.851 183.84 -41.6284 184.801 -1277.92 GPRESSAVG: 2757900 695.216 29.3604 -43.9634 42.6413 621.246 182.914 -41.631 187.483 -1284.36 ENERGY: 2757900 6393.2081 12183.7935 4998.0165 263.4882 -113846.8230 1559.5788 1.4845 0.0000 35266.7891 -53180.4642 308.9857 -88447.2534 -52992.2826 308.1486 -12563.1161 -4.0143 455046.5822 12.2361 10.7020 SMD 2758000 -22.4629 -4.48317 -23.2127 0 -0 70.2228 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2758000 -11901.2 -208.045 72.9044 -208.045 -11637.6 139.311 76.3598 146.155 -13201.8 GPRESSURE: 2758000 929.285 -11.0322 110.14 -261.322 752.912 180.993 238.057 284.577 -780.246 PRESSAVG: 2758000 741.608 -101.294 -36.451 -101.294 477.635 203.873 -33.1176 205.749 -1243.46 GPRESSAVG: 2758000 737.707 -100.665 -37.4831 -109.327 476.192 208.743 -28.4046 206.967 -1239.16 TIMING: 2758000 CPU: 64160.5, 0.02321/step Wall: 64160.5, 0.02321/step, 20.9019 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2758000 6394.1513 12186.1095 4976.3443 242.1380 -113629.6050 1453.1601 2.0672 0.0000 35158.7901 -53216.8445 308.0395 -88375.6347 -53027.7959 308.4624 -12246.8957 300.6503 454660.1698 -8.0715 -8.4214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2758000 WRITING COORDINATES TO DCD FILE AT STEP 2758000 WRITING COORDINATES TO RESTART FILE AT STEP 2758000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2758000 FINISHED WRITING RESTART VELOCITIES SMD 2758100 -23.2243 -4.53345 -23.0523 0 -0 59.0089 PRESSURE: 2758100 -11918.5 -374.958 -129.148 -374.958 -11246.7 257.876 -125.939 262.227 -13540.6 GPRESSURE: 2758100 428.795 -202.408 -117.481 -195.134 440.972 288.395 -31.6441 135.736 -1414.84 PRESSAVG: 2758100 699.839 -168.492 -45.6243 -168.492 510.894 238.285 -41.4885 244.433 -1201.56 GPRESSAVG: 2758100 700.225 -160.812 -37.7442 -154.985 502.112 235.194 -41.9423 238.61 -1202.63 ENERGY: 2758100 6365.6141 12119.6871 4944.9392 221.3949 -113345.6270 1264.8040 2.2923 0.0000 35163.3277 -53263.5676 308.0792 -88426.8953 -53077.1243 308.6472 -12235.2804 -181.6923 454747.8749 3.0585 -0.0970 SMD 2758200 -22.9411 -4.89143 -22.8703 0 -0 46.2959 PRESSURE: 2758200 -10946.7 12.9806 -51.1497 12.9806 -10945.1 472.218 -48.048 481.842 -13005.4 GPRESSURE: 2758200 1011.88 82.5419 117.426 109.781 974.79 388.576 94.2592 340.633 -1109.47 PRESSAVG: 2758200 738.984 -166.499 -25.6568 -166.499 690.512 107.702 -21.5452 114.076 -1333.51 GPRESSAVG: 2758200 727.904 -170.313 -27.1746 -176.731 706.54 105.871 -24.6493 118.752 -1335.62 ENERGY: 2758200 6373.2906 12091.0837 4985.8277 253.1005 -113521.7698 1359.8559 1.9799 0.0000 35249.0602 -53207.5714 308.8303 -88456.6317 -53021.8694 308.5785 -11632.3958 292.4007 454847.1020 31.9952 32.9397 SMD 2758300 -22.1158 -4.68433 -22.9945 0 -0 54.8558 PRESSURE: 2758300 -11213.5 -58.573 -450.632 -58.573 -11299.4 -78.8764 -439.078 -56.2283 -13461.7 GPRESSURE: 2758300 779.087 52.4053 -233.746 12.8226 778.565 -182.35 -295.851 -32.1125 -1287.45 PRESSAVG: 2758300 590.924 -127.598 -27.6529 -127.598 643.407 110.619 -16.3038 126.655 -1351.26 GPRESSAVG: 2758300 599.436 -119.412 -27.8617 -129.442 640.704 119.871 -14.9367 129.94 -1346.9 ENERGY: 2758300 6281.8339 12146.8104 5003.2347 256.3194 -113426.9727 1365.1708 2.5618 0.0000 35151.7228 -53219.3190 307.9775 -88371.0418 -53031.8274 308.1497 -11991.5440 90.0669 454646.6472 -38.9760 -35.5859 SMD 2758400 -21.861 -4.557 -22.5144 0 -0 21.4268 PRESSURE: 2758400 -11556 -170.623 391.874 -170.623 -11838.3 61.9653 409.894 69.727 -13382.4 GPRESSURE: 2758400 626.082 -191.381 379.229 -15.286 221.712 189.767 372.223 20.8995 -1160.36 PRESSAVG: 2758400 690.968 -102.126 -52.5087 -102.126 653.235 3.01666 -38.4981 19.4341 -1313.57 GPRESSAVG: 2758400 689.849 -108.186 -52.4982 -97.2406 655.99 1.67889 -35.3814 25.6676 -1301.32 ENERGY: 2758400 6304.0195 12227.4148 4938.1852 246.5918 -113421.8921 1172.8704 2.3653 0.0000 35312.4905 -53217.9544 309.3861 -88530.4450 -53024.2294 308.1201 -12258.8689 -104.1892 455876.7293 10.2099 14.8392 SMD 2758500 -22.3692 -4.35578 -22.5617 0 -0 24.6425 PRESSURE: 2758500 -11657.2 104.537 223.958 104.537 -11706.2 372.641 237.587 373.369 -13561.7 GPRESSURE: 2758500 627.375 13.9744 292.426 131.781 599.777 291.695 55.8428 154.48 -1162.8 PRESSAVG: 2758500 735.959 -45.86 96.2003 -45.86 649.401 131.864 111.178 136.851 -1379.87 GPRESSAVG: 2758500 736.707 -50.1364 89.1984 -46.6682 653.004 125.305 114.756 115.059 -1386.77 ENERGY: 2758500 6465.2988 12230.3337 5042.3592 254.2643 -113511.8724 1347.9380 2.2498 0.0000 34890.7544 -53278.6740 305.6911 -88169.4284 -53096.6585 308.5309 -12308.3735 21.4516 454970.3283 1.8310 0.9791 SMD 2758600 -22.5762 -4.39612 -22.9282 0 -0 50.04 PRESSURE: 2758600 -11885.4 -200.942 190.206 -200.942 -12083.4 364.348 195.756 367.952 -13771.8 GPRESSURE: 2758600 721.908 -34.8013 56.7035 -87.9637 636.566 246.938 35.0448 302.165 -1280.38 PRESSAVG: 2758600 695.714 65.4445 12.4663 65.4445 614.7 101.232 23.6997 101.925 -1354.86 GPRESSAVG: 2758600 694.514 74.0304 16.8655 55.2361 619.103 98.8616 19.8529 114.982 -1363 ENERGY: 2758600 6423.0537 12253.4835 5010.0715 239.9981 -113755.7890 1463.4129 1.5200 0.0000 35091.8842 -53272.3650 307.4533 -88364.2492 -53090.8555 308.3826 -12580.2017 26.0304 453984.8611 -14.8144 -16.4617 SMD 2758700 -22.5369 -4.28833 -23.0651 0 -0 59.4808 PRESSURE: 2758700 -11259.5 -225.598 -302.461 -225.598 -11214.4 265.012 -298.622 271.899 -13097.1 GPRESSURE: 2758700 1042.03 -23.114 -142.487 18.8078 1056.35 229.789 -231.051 360.936 -749.144 PRESSAVG: 2758700 690.98 -34.021 82.076 -34.021 662.2 118.759 88.2187 124.307 -1313.15 GPRESSAVG: 2758700 690.807 -39.2763 80.5193 -18.9542 641.907 132.786 80.906 114.92 -1306.86 ENERGY: 2758700 6289.4840 12070.1184 5000.1434 237.6792 -113552.8930 1340.9027 1.0372 0.0000 35246.9796 -53366.5485 308.8121 -88613.5281 -53177.7842 308.1202 -11857.0161 449.7477 453217.8958 13.3434 8.6168 SMD 2758800 -22.3623 -4.25237 -22.5632 0 -0 24.5426 PRESSURE: 2758800 -11513.4 482.645 111.443 482.645 -11639.2 629.51 105.804 640.368 -13729.3 GPRESSURE: 2758800 697.39 552.559 7.68382 463.759 402.436 589.176 20.7383 485.939 -1417.37 PRESSAVG: 2758800 709.776 121.876 -46.8427 121.876 647.201 117.099 -47.7582 126.156 -1401.6 GPRESSAVG: 2758800 700.547 116.169 -53.088 113.209 653.72 106.051 -38.6445 133.695 -1406.82 ENERGY: 2758800 6427.0815 12184.3891 5001.0163 250.4901 -113421.6262 1085.9318 0.8935 0.0000 35076.2468 -53395.5770 307.3163 -88471.8238 -53207.4174 307.5929 -12293.9523 -105.8481 453403.8880 -14.8745 -17.5186 SMD 2758900 -22.1911 -3.78004 -22.3958 0 -0 12.839 PRESSURE: 2758900 -11159.5 -224.563 71.7968 -224.563 -11480 62.0762 66.9593 73.4279 -13693.3 GPRESSURE: 2758900 811.413 -147.618 16.1366 -222.224 645.552 158.245 -19.5115 129.829 -1426.46 PRESSAVG: 2758900 779.108 146.188 68.532 146.188 591.167 277.629 63.5017 286.639 -1274.05 GPRESSAVG: 2758900 786.086 145.272 73.4839 148.787 591.995 278.536 60.9718 278.119 -1267.98 ENERGY: 2758900 6334.1815 12162.4633 5021.4933 238.9246 -113398.5309 1054.2739 1.1102 0.0000 35081.3435 -53504.7406 307.3609 -88586.0841 -53320.6118 307.2410 -12110.9477 10.1692 453677.7848 32.0749 36.6995 SMD 2759000 -22.2255 -3.9156 -22.6495 0 -0 30.4004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2759000 -11253.6 65.4195 -242.904 65.4195 -11601.2 197.065 -248.952 205.693 -13869 GPRESSURE: 2759000 790.702 34.338 -463.384 74.3534 620.163 209.821 -420.335 279.814 -1749.3 PRESSAVG: 2759000 683.399 71.451 -41.9486 71.451 746.051 134.156 -51.6126 146.228 -1346.01 GPRESSAVG: 2759000 688.315 65.7838 -37.8471 61.4714 749.004 134.614 -56.0902 153.478 -1351.07 TIMING: 2759000 CPU: 64183.7, 0.0232834/step Wall: 64183.7, 0.0232834/step, 20.9615 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2759000 6397.3448 12213.7565 4995.5719 253.9248 -113476.2503 1119.1556 1.0424 0.0000 35122.7252 -53372.7292 307.7235 -88495.4544 -53182.9356 307.5349 -12241.2942 -112.8117 453757.0236 27.8126 28.7508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2759000 WRITING COORDINATES TO DCD FILE AT STEP 2759000 WRITING COORDINATES TO RESTART FILE AT STEP 2759000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2759000 FINISHED WRITING RESTART VELOCITIES SMD 2759100 -22.5565 -4.41894 -22.7083 0 -0 34.4103 PRESSURE: 2759100 -11379.5 48.5189 182.043 48.5189 -11714 119.909 177.232 122.194 -13239.5 GPRESSURE: 2759100 591.833 233.546 -134.982 233.498 654.41 78.8093 -252.445 122.121 -1006.28 PRESSAVG: 2759100 733.747 120.939 24.7204 120.939 667.013 74.0118 21.6613 80.8781 -1448.36 GPRESSAVG: 2759100 727.988 124.588 13.6097 129.552 675.387 74.1171 31.1171 84.28 -1450.1 ENERGY: 2759100 6521.3286 12207.7767 4976.8812 248.3499 -113765.4499 1397.8448 0.9636 0.0000 34994.4490 -53417.8561 306.5996 -88412.3051 -53239.7340 308.2522 -12110.9976 79.9890 453523.6805 -15.8679 -15.5748 SMD 2759200 -22.8291 -4.1408 -22.7875 0 -0 39.8471 PRESSURE: 2759200 -11344.3 180.318 270.799 180.318 -11571.4 196.664 254.984 195.238 -13224.5 GPRESSURE: 2759200 676.163 132.21 42.1886 256.391 722.28 74.4009 -89.6293 123.44 -999.21 PRESSAVG: 2759200 792.697 124.085 -7.99541 124.085 553.5 75.2977 -13.7636 74.71 -1262.09 GPRESSAVG: 2759200 797.689 126.106 4.88241 125.068 543.787 76.4469 -23.2373 71.7036 -1250.17 ENERGY: 2759200 6350.6682 12139.7685 4987.4740 254.3393 -113468.1904 1305.3374 0.9089 0.0000 35081.4561 -53348.2380 307.3619 -88429.6942 -53159.8834 307.8885 -12046.7232 133.0776 454422.5921 28.0340 30.4340 SMD 2759300 -22.8299 -3.81644 -22.8202 0 -0 42.0462 PRESSURE: 2759300 -11679.2 184.339 154.391 184.339 -11653.9 162.722 146.483 162.786 -13531.7 GPRESSURE: 2759300 686.933 -211.552 18.9753 51.3594 535.725 204.137 42.7291 261.077 -1206.1 PRESSAVG: 2759300 791.527 43.9765 39.8618 43.9765 457.877 81.1023 28.7984 79.116 -1286.18 GPRESSAVG: 2759300 797.02 40.8149 38.5169 43.1659 456.665 90.6862 31.8205 73.0278 -1291.49 ENERGY: 2759300 6441.5214 12289.1581 5031.6229 241.5272 -113367.6021 1136.8140 1.5982 0.0000 35034.7486 -53190.6117 306.9527 -88225.3603 -53007.3108 308.0623 -12288.2602 5.5188 455255.7965 -12.2582 -12.6020 SMD 2759400 -22.9819 -4.00475 -22.8646 0 -0 45.0643 PRESSURE: 2759400 -11940.7 444.334 -257.629 444.334 -11766.3 252.286 -272.287 259.164 -13502.7 GPRESSURE: 2759400 667.958 164.145 -252.953 150.821 887.75 35.0016 -93.9373 58.8324 -1133.77 PRESSAVG: 2759400 811.385 151.143 -90.6796 151.143 496.293 55.9075 -102.344 60.2464 -1400.26 GPRESSAVG: 2759400 805.459 149.269 -85.4691 144.577 499.82 44.4839 -86.0959 65.8768 -1403.37 ENERGY: 2759400 6412.5601 12344.4550 5015.8867 240.0724 -113626.9872 1359.5575 2.4557 0.0000 35086.4915 -53165.5083 307.4060 -88251.9999 -52983.5582 308.7916 -12403.2655 140.6472 454746.0097 -30.8599 -32.6986 SMD 2759500 -23.1952 -4.07939 -22.4425 0 -0 15.6683 PRESSURE: 2759500 -11592.3 341.647 113.909 341.647 -11553.1 -39.4276 97.9901 -35.8066 -13005.1 GPRESSURE: 2759500 951.097 311.331 95.3981 177.737 680.287 169.482 60.1396 81.165 -1088.3 PRESSAVG: 2759500 756.248 50.9734 25.1867 50.9734 633.128 -14.0813 11.3715 -7.44772 -1335.56 GPRESSAVG: 2759500 751.573 56.3879 17.7471 58.3203 636.07 -3.55673 3.19212 -11.9045 -1335.37 ENERGY: 2759500 6399.1237 12329.6008 5069.3928 251.8423 -113266.1174 1113.3653 1.8836 0.0000 34990.8406 -53110.0682 306.5680 -88100.9088 -52931.7710 308.2081 -12050.1529 181.0292 454860.5250 17.9387 17.4245 SMD 2759600 -23.3439 -4.38431 -22.5144 0 -0 20.5968 PRESSURE: 2759600 -12044.1 246.662 -291.003 246.662 -12063.1 -306.846 -302.712 -303.919 -13608.7 GPRESSURE: 2759600 502.281 115.711 -50.5122 41.7749 261.222 11.4653 -278.677 34.5205 -1343.44 PRESSAVG: 2759600 754.4 126.35 -5.95497 126.35 629.944 3.28226 -21.1276 7.66769 -1336.87 GPRESSAVG: 2759600 751.186 128.794 -14.133 123.796 620.152 -12.2719 -14.4144 18.6125 -1335.9 ENERGY: 2759600 6425.4582 12262.8992 5067.0825 253.3817 -113511.6338 1192.8771 1.7195 0.0000 35180.7953 -53127.4203 308.2322 -88308.2156 -52940.4871 309.2623 -12571.9513 -193.3123 454235.5903 15.8236 11.8139 SMD 2759700 -23.2036 -3.8031 -22.7868 0 -0 39.4529 PRESSURE: 2759700 -11353.6 -173.77 -63.8769 -173.77 -11159.5 -57.4906 -87.8933 -59.293 -12941.9 GPRESSURE: 2759700 1290.74 -156.693 23.6226 -90.3421 1123.02 198.699 -54.5728 285.059 -714.317 PRESSAVG: 2759700 792.626 61.7059 22.7447 61.7059 566.249 -71.6385 8.68243 -68.6929 -1335.59 GPRESSAVG: 2759700 795.438 59.5657 37.5338 66.4836 571.944 -64.3167 -6.10212 -81.1112 -1340.49 ENERGY: 2759700 6345.1800 12252.6266 5019.4829 248.7183 -113585.0219 1471.1030 1.9133 0.0000 35097.1536 -53148.8443 307.4994 -88245.9979 -52968.3526 308.5823 -11818.3259 566.4803 454335.6157 7.7623 8.9637 SMD 2759800 -23.1528 -3.06486 -22.725 0 -0 35.09 PRESSURE: 2759800 -11684.4 188.552 80.3398 188.552 -11679.7 -291.392 64.0017 -303.26 -13601.8 GPRESSURE: 2759800 698.431 155.339 -24.2866 304.554 171.383 -251.386 -231.112 -298.89 -1683.22 PRESSAVG: 2759800 779.738 61.5753 -26.3636 61.5753 609.04 -4.26906 -42.6629 -8.70531 -1368.16 GPRESSAVG: 2759800 769.615 65.3184 -28.7944 53.0366 607.316 -4.95641 -34.0914 -2.59399 -1367.12 ENERGY: 2759800 6470.5501 12141.4683 4963.9069 246.4237 -113284.3891 1163.2612 1.9786 0.0000 35222.4460 -53074.3542 308.5972 -88296.8002 -52888.2283 308.3106 -12321.9423 -271.1346 456033.1194 6.8712 3.2702 SMD 2759900 -23.0923 -2.98525 -22.4817 0 -0 18.1111 PRESSURE: 2759900 -11369.9 -211.304 195.103 -211.304 -11463.2 10.3386 178.128 -2.99593 -13452 GPRESSURE: 2759900 768.389 -39.8375 140.713 -18.594 818.57 -134.013 -199.989 33.357 -1329.85 PRESSAVG: 2759900 745.084 63.0402 43.9818 63.0402 754.418 -22.6027 29.5889 -34.6209 -1480.02 GPRESSAVG: 2759900 750.078 56.3545 35.2648 66.8786 758.381 -29.1301 20.9483 -36.9384 -1480.19 ENERGY: 2759900 6287.2997 12367.3253 4936.4561 240.4900 -113528.3908 1328.0385 2.0105 0.0000 35313.3567 -53053.4140 309.3937 -88366.7708 -52860.0767 309.8503 -12095.0350 85.7016 455539.2786 6.4928 9.4225 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2760000 -22.7629 -3.16713 -22.3842 0 -0 11.2671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2760000 -11433.2 148.064 -122.507 148.064 -10974.5 210.579 -135.829 206.248 -13055.7 GPRESSURE: 2760000 876.87 176.141 -148.85 -160.972 1325.93 13.6005 -55.7713 -41.1785 -893.682 PRESSAVG: 2760000 690.042 24.5559 33.0877 24.5559 580.91 96.8596 24.1246 87.1742 -1384.27 GPRESSAVG: 2760000 689.825 29.2562 35.6674 14.0625 574.839 96.0533 26.8253 85.5044 -1375.39 TIMING: 2760000 CPU: 64206.9, 0.0231726/step Wall: 64206.9, 0.0231726/step, 20.8553 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760000 6325.3117 12147.8144 5035.5963 259.1522 -113342.7005 1280.2255 1.5358 0.0000 35179.9337 -53113.1309 308.2247 -88293.0646 -52932.6595 308.7420 -11821.1309 436.3733 456123.8134 -37.7740 -36.9097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2760000 WRITING COORDINATES TO DCD FILE AT STEP 2760000 WRITING COORDINATES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART VELOCITIES SMD 2760100 -22.4674 -3.05102 -22.6048 0 -0 26.5272 PRESSURE: 2760100 -11274.2 -85.5675 -86.3472 -85.5675 -12333.8 504.34 -104.626 497.04 -13452.7 GPRESSURE: 2760100 762.577 -97.0417 -112.424 -122.794 26.0278 246.354 -128.974 310.383 -1428.45 PRESSAVG: 2760100 649.419 22.9769 -34.9082 22.9769 601.511 42.3606 -51.9181 35.1783 -1251.1 GPRESSAVG: 2760100 653.218 29.5768 -31.4644 26.1027 604.959 40.7436 -40.5273 40.8993 -1259.8 ENERGY: 2760100 6478.8430 12361.4222 5035.2097 248.1050 -113285.8862 1197.8464 1.3617 0.0000 34871.0881 -53092.0101 305.5188 -87963.0982 -52909.9867 308.6451 -12353.5462 -213.2823 455772.1657 -0.0557 -0.5417 SMD 2760200 -22.4863 -2.53054 -22.7904 0 -0 39.3526 PRESSURE: 2760200 -11776.1 186.469 61.3677 186.469 -11576.1 -349.415 55.9943 -366.001 -13759.9 GPRESSURE: 2760200 583.577 114.994 -24.4477 -51.7268 654.872 -182.829 -46.8948 -206.339 -1479.84 PRESSAVG: 2760200 807.77 60.77 89.7937 60.77 626.795 -60.8813 72.4169 -68.6424 -1366.24 GPRESSAVG: 2760200 814.003 51.3387 83.1258 72.5114 621.544 -48.9677 74.4542 -66.8171 -1360.22 ENERGY: 2760200 6414.0648 12248.1763 5004.3031 229.2940 -113470.7027 1191.6133 0.8973 0.0000 35221.7654 -53160.5886 308.5912 -88382.3540 -52972.2961 308.3098 -12370.7274 -80.4637 455998.2904 22.7741 25.1089 LDB: ============= START OF LOAD BALANCING ============== 64256 LDB: ============== END OF LOAD BALANCING =============== 64256 SMD 2760300 -22.4604 -2.50721 -22.7947 0 -0 39.5788 PRESSURE: 2760300 -11114.1 -184.655 -326.502 -184.655 -11501.3 -213.363 -327.977 -233.927 -14311.7 GPRESSURE: 2760300 1004.24 -178.096 -180.01 -265.629 656.724 88.7659 -210.726 14.5441 -1939.82 PRESSAVG: 2760300 733.053 -26.5254 63.1966 -26.5254 596.87 93.5001 60.3325 73.3186 -1302.1 GPRESSAVG: 2760300 730.877 -25.1655 69.5865 -29.8212 602.475 86.2378 45.3324 77.3673 -1308.83 ENERGY: 2760300 6415.1870 12303.7008 4969.5938 246.9692 -113586.3962 1295.1961 1.1281 0.0000 35214.0687 -53140.5525 308.5238 -88354.6213 -52954.8116 308.0610 -12309.0280 -92.9534 456130.2985 9.2751 8.1737 LDB: ============= START OF LOAD BALANCING ============== 64258.3 LDB: TIME 64258.3 LOAD: AVG 1.53836 MAX 1.57877 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25522 LDB: TIME 64258.3 LOAD: AVG 1.53836 MAX 1.57877 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25522 LDB: ============== END OF LOAD BALANCING =============== 64258.3 SMD 2760400 -22.7463 -2.51864 -22.8685 0 -0 44.6408 PRESSURE: 2760400 -11398.9 210.911 284.741 210.911 -11466.3 413.476 284.978 393.494 -13167.5 GPRESSURE: 2760400 863.211 115.077 203.028 127.114 635.867 428.69 237.275 287.072 -805.01 PRESSAVG: 2760400 806.267 18.6097 -21.0347 18.6097 494.885 111.096 -20.5957 93.4958 -1378.46 GPRESSAVG: 2760400 806.815 19.9711 -18.0802 19.848 490.051 105.061 -6.33893 85.409 -1378.47 ENERGY: 2760400 6390.5945 12314.2103 4990.7700 233.2504 -113762.2003 1234.0335 1.3885 0.0000 35390.4670 -53207.4860 310.0693 -88597.9530 -53016.8962 308.8447 -12010.8815 231.3562 454825.8914 -25.7694 -27.2000 SMD 2760500 -22.9104 -2.67331 -23.2524 0 -0 71.2434 PRESSURE: 2760500 -11519.3 87.5666 -112.292 87.5666 -11242.2 -42.19 -115.532 -59.8417 -13597.4 GPRESSURE: 2760500 696.866 43.0918 26.0648 102.795 807.281 97.0051 -179.105 47.9022 -1467.99 PRESSAVG: 2760500 581.029 34.9347 -58.655 34.9347 638.712 126.229 -62.6275 111.008 -1246 GPRESSAVG: 2760500 581.351 33.7487 -61.4158 30.1757 648.231 126.797 -66.8431 111.396 -1241.79 ENERGY: 2760500 6485.8993 12312.9789 4999.5228 234.3049 -113272.8512 1103.5356 1.7941 0.0000 34867.7677 -53267.0478 305.4897 -88134.8155 -53082.6264 307.5292 -12119.6346 12.0507 456101.0806 -8.7530 -4.0691 SMD 2760600 -22.7098 -2.97752 -23.0618 0 -0 57.9324 PRESSURE: 2760600 -11485 30.816 -109.559 30.816 -11370.5 241.089 -111.472 209.471 -13912.5 GPRESSURE: 2760600 401.198 -38.3466 27.7891 138.595 391.175 366.599 -29.244 411.042 -1705.57 PRESSAVG: 2760600 608.016 64.1517 22.5433 64.1517 735.846 52.6782 21.3048 26.1112 -1273.5 GPRESSAVG: 2760600 610.796 65.7495 18.4244 68.0049 728.581 59.5605 30.3602 16.5083 -1280.57 ENERGY: 2760600 6417.3538 12202.5186 5004.7014 237.0956 -113451.0337 1088.0713 3.5245 0.0000 35233.7069 -53264.0616 308.6958 -88497.7685 -53077.7313 307.5622 -12256.0099 -304.3984 456522.7554 23.4555 19.6037 SMD 2760700 -22.8479 -3.38071 -22.7043 0 -0 33.0266 PRESSURE: 2760700 -11572.2 74.1862 272.66 74.1862 -11259.8 -266.302 278.851 -299.1 -13271.3 GPRESSURE: 2760700 724.533 -77.9472 316.401 -161.843 791.34 -192.067 125.579 -321.474 -1085.95 PRESSAVG: 2760700 673.967 -46.5335 42.5191 -46.5335 710.017 31.7422 44.1488 -2.07098 -1365.95 GPRESSAVG: 2760700 671.844 -41.2594 46.8824 -54.8176 711.623 27.9862 30.9429 9.19583 -1362.47 ENERGY: 2760700 6352.8399 12381.5385 4978.8145 252.3979 -113631.9580 1264.8855 2.2520 0.0000 35148.4372 -53250.7924 307.9487 -88399.2296 -53067.0806 308.0500 -12034.4512 143.3071 456323.5643 6.0115 6.9981 SMD 2760800 -23.006 -3.39218 -22.5303 0 -0 20.8638 PRESSURE: 2760800 -12057.4 -182.029 -181.392 -182.029 -11566.6 -51.5188 -174.474 -68.8086 -13369.4 GPRESSURE: 2760800 419.712 -70.7996 -5.16632 -136.405 499.884 -19.3249 -63.7955 -142.464 -1417.51 PRESSAVG: 2760800 616.544 -10.9451 -20.8357 -10.9451 686.591 -83.6169 -17.6129 -106.569 -1281.96 GPRESSAVG: 2760800 624.381 -22.1661 -23.0403 2.49437 687.126 -78.951 -8.17753 -100.442 -1280.78 ENERGY: 2760800 6312.3845 12265.6431 4921.2565 259.7787 -113249.7071 1131.3749 1.7574 0.0000 35048.1390 -53309.3730 307.0700 -88357.5120 -53125.5791 308.5598 -12331.1560 -165.9695 456129.8938 7.0567 10.2415 SMD 2760900 -22.9563 -3.45259 -22.8083 0 -0 40.1073 PRESSURE: 2760900 -11572.4 -193.801 66.093 -193.801 -10936.1 36.444 71.8095 19.3253 -12753.9 GPRESSURE: 2760900 940.771 -182.331 114.315 -172.843 1134.37 18.7401 169.189 126.842 -617.683 PRESSAVG: 2760900 669.142 -46.5239 -20.8997 -46.5239 591.146 38.6457 -11.9039 21.772 -1207.62 GPRESSAVG: 2760900 662.48 -43.9033 -21.1691 -48.0947 589.293 34.7891 -23.7578 24.1476 -1210.75 ENERGY: 2760900 6278.3929 12269.1165 4991.8058 252.7743 -113341.3931 1225.4422 1.3674 0.0000 35010.5434 -53311.9506 306.7406 -88322.4940 -53118.3325 307.6167 -11754.1222 485.8180 455647.6224 17.5552 13.6746 SMD 2761000 -22.7474 -4.01615 -23.0353 0 -0 55.8133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2761000 -11581.5 3.86731 211.803 3.86731 -11468.6 -158.037 195.696 -168.225 -13641.1 GPRESSURE: 2761000 628.512 -81.712 189.692 20.4126 749.956 -119.703 190.737 -2.74416 -1258.53 PRESSAVG: 2761000 572.277 -56.751 11.6656 -56.751 695.321 -25.1623 10.2454 -38.8375 -1242.54 GPRESSAVG: 2761000 566.936 -58.1169 12.9646 -64.9635 695.371 -28.2208 25.8841 -37.7979 -1236.03 TIMING: 2761000 CPU: 64230.2, 0.0233115/step Wall: 64230.2, 0.0233115/step, 20.9738 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2761000 6355.6186 12230.0761 4967.4654 259.8593 -113468.8683 1270.4115 1.7657 0.0000 35094.6253 -53289.0464 307.4773 -88383.6717 -53108.4821 307.3979 -12230.4203 39.9789 454964.9712 8.3531 8.7585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2761000 WRITING COORDINATES TO DCD FILE AT STEP 2761000 WRITING COORDINATES TO RESTART FILE AT STEP 2761000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2761000 FINISHED WRITING RESTART VELOCITIES SMD 2761100 -23.1704 -3.96981 -23.1389 0 -0 62.9417 PRESSURE: 2761100 -11541.1 -221.738 88.4977 -221.738 -11756.6 -504.293 76.5737 -516.551 -12955.8 GPRESSURE: 2761100 703.37 -202.911 -60.2512 -100.918 590.25 -102.374 -92.6535 -71.8826 -1078.76 PRESSAVG: 2761100 658.301 -71.454 60.329 -71.454 664.956 37.4106 42.5111 24.8113 -1205.66 GPRESSAVG: 2761100 662.469 -64.0023 57.3624 -69.2219 665.642 34.9353 36.786 18.4049 -1206.25 ENERGY: 2761100 6360.9251 12304.9959 4973.8492 263.5744 -113532.8534 1221.7614 0.8278 0.0000 35062.7093 -53344.2102 307.1977 -88406.9195 -53158.4147 308.5670 -12084.4928 71.6192 454855.4515 39.1986 40.6207 SMD 2761200 -23.1013 -3.80356 -23.2744 0 -0 72.2864 PRESSURE: 2761200 -12085.5 -423.975 -310.209 -423.975 -11981.8 -88.2456 -313.197 -98.9007 -13003 GPRESSURE: 2761200 191.073 -213.939 -263.557 -304.579 120.342 -86.3544 -223.281 125.362 -981.829 PRESSAVG: 2761200 627.765 -139.488 37.1007 -139.488 545.155 -37.583 30.3188 -49.4903 -1181.87 GPRESSAVG: 2761200 628.702 -149.503 36.2935 -136.006 539.268 -28.8753 29.5907 -45.6127 -1180.91 ENERGY: 2761200 6360.1057 12324.7522 4992.8329 244.2905 -113354.2771 1048.2243 1.3128 0.0000 35034.1224 -53348.6364 306.9472 -88382.7588 -53162.7569 308.1476 -12356.7458 -223.4715 455185.5013 -2.9850 -4.3147 SMD 2761300 -22.8165 -3.97399 -23.1014 0 -0 60.1968 PRESSURE: 2761300 -11638 -467.61 -8.03014 -467.61 -11044.7 -415.67 -5.89581 -428.656 -12551.7 GPRESSURE: 2761300 704.336 -251.154 122.135 -228.672 949.171 -260.891 -13.4886 -313.656 -616.238 PRESSAVG: 2761300 584.6 -97.7243 -60.7291 -97.7243 518.975 -18.8048 -56.6484 -30.8679 -1127.56 GPRESSAVG: 2761300 581.257 -92.8762 -47.3972 -94.5446 528.969 -29.5124 -64.0227 -33.4121 -1133.49 ENERGY: 2761300 6326.4253 12247.7214 4993.9066 249.9410 -113544.1139 1226.9184 0.6844 0.0000 35219.0475 -53279.4693 308.5674 -88498.5168 -53094.5966 308.1292 -11744.7649 345.7561 455152.6132 -7.9934 -7.7558 SMD 2761400 -22.2271 -4.11763 -23.0255 0 -0 54.855 PRESSURE: 2761400 -12056.1 -221.797 -278.254 -221.797 -11648.3 192.562 -283.017 182.88 -13844.3 GPRESSURE: 2761400 304.62 -32.8408 -76.7975 -83.3611 491.353 9.62862 -92.6285 134.209 -1662.08 PRESSAVG: 2761400 717.939 -98.9089 -4.2151 -98.9089 493.809 30.5605 -9.56899 19.6873 -1244.28 GPRESSAVG: 2761400 719.228 -98.2833 -12.3184 -102.363 500.015 27.6884 -14.0277 24.7223 -1236.19 ENERGY: 2761400 6411.5088 12296.1118 4954.3874 243.5054 -113409.2673 1142.4533 0.5170 0.0000 35106.6472 -53254.1364 307.5826 -88360.7836 -53066.3753 308.5457 -12516.2182 -288.7029 455455.2063 -10.8436 -5.6503 SMD 2761500 -22.3279 -4.14204 -22.983 0 -0 51.8326 PRESSURE: 2761500 -12172.4 10.8696 -289.064 10.8696 -12015.9 255.186 -308.36 241.575 -13254 GPRESSURE: 2761500 492.147 13.0055 -207.397 -32.3166 367.501 144.798 -179.088 183.311 -972.008 PRESSAVG: 2761500 720.193 -140.992 -44.6426 -140.992 582.105 100.361 -56.6014 90.2753 -1213.57 GPRESSAVG: 2761500 717.076 -152.288 -48.9639 -140.976 574.491 112.302 -52.0581 77.0218 -1210.47 ENERGY: 2761500 6367.7658 12261.4665 5004.6884 264.8981 -113448.9765 1115.9676 1.6884 0.0000 35286.4155 -53146.0862 309.1576 -88432.5017 -52963.6485 308.4268 -12480.7625 -37.4533 455805.3818 29.5747 27.0316 SMD 2761600 -22.605 -4.20719 -23.2661 0 -0 71.4296 PRESSURE: 2761600 -11538.5 -86.4456 -3.42042 -86.4456 -11944.9 269.794 -22.1468 252.558 -12766.1 GPRESSURE: 2761600 898.969 107.244 -22.8058 93.0076 617.583 268.66 70.332 258.948 -1087.22 PRESSAVG: 2761600 647.829 -72.0886 1.46117 -72.0886 548.8 73.3945 -19.6694 56.6478 -1180.64 GPRESSAVG: 2761600 646.989 -64.1708 1.60017 -76.1693 551.602 66.4393 -20.553 58.7676 -1192.96 ENERGY: 2761600 6395.7780 12432.1668 5032.6800 249.7872 -113410.7777 1171.9599 2.5955 0.0000 35034.1598 -53091.6504 306.9475 -88125.8102 -52916.1375 308.3980 -12083.1461 143.1121 455323.2138 5.3295 1.8775 SMD 2761700 -22.6921 -4.2577 -23.2631 0 -0 71.1548 PRESSURE: 2761700 -11180.7 -236.571 -98.27 -236.571 -11340.3 -104.746 -106.335 -121.839 -12871.1 GPRESSURE: 2761700 1073.15 -86.9112 95.3401 -38.5318 687.565 -48.6296 -84.9528 -136.13 -834.602 PRESSAVG: 2761700 681.914 -68.1883 71.8394 -68.1883 513.091 123.432 58.3484 105.585 -1185.81 GPRESSAVG: 2761700 679.96 -70.5793 74.7309 -59.0715 515.759 127.838 54.9949 98.1351 -1181.49 ENERGY: 2761700 6477.2595 12242.5239 5025.2547 259.9323 -113887.0619 1542.7733 1.2884 0.0000 35176.7092 -53161.3206 308.1964 -88338.0298 -52981.3567 308.8573 -11797.3302 308.7055 454468.1764 3.0641 4.7423 SMD 2761800 -22.6739 -4.0601 -23.429 0 -0 82.6114 PRESSURE: 2761800 -11769.2 -508.848 11.0555 -508.848 -11861.3 -135.281 16.3702 -146.926 -13937.6 GPRESSURE: 2761800 285.219 -248.415 -126.819 -262.539 180.11 -87.1709 213.236 15.0205 -1731.57 PRESSAVG: 2761800 771.447 -177.332 15.232 -177.332 536.762 95.2063 15.621 83.0874 -1291.31 GPRESSAVG: 2761800 770.713 -178.62 2.55111 -173.352 530.353 88.211 24.2339 92.3995 -1289.74 ENERGY: 2761800 6351.7197 12303.1751 5064.6635 259.5346 -113351.2494 1076.0908 1.8188 0.0000 35205.6204 -53088.6265 308.4498 -88294.2469 -52903.8184 308.9331 -12522.7203 -422.0799 455876.6191 5.6313 3.7771 SMD 2761900 -22.8845 -4.43239 -23.5934 0 -0 93.9604 PRESSURE: 2761900 -11568.5 -185.245 -18.9213 -185.245 -12453.1 326.137 -37.4564 305.555 -13308.7 GPRESSURE: 2761900 624.507 -199.753 -23.6745 -88.9222 248.552 225.184 -12.7458 459.677 -1076.95 PRESSAVG: 2761900 638.932 -82.6213 -3.63558 -82.6213 457.748 190.159 -9.68793 172.238 -1140.8 GPRESSAVG: 2761900 645.351 -73.4575 14.6951 -95.2559 465.525 193.381 -17.9096 171.041 -1136.8 ENERGY: 2761900 6378.1497 12256.9845 5049.7320 258.7815 -113421.1595 1109.5459 2.6625 0.0000 35231.3326 -53133.9708 308.6750 -88365.3034 -52953.1875 308.9233 -12443.4491 -67.9629 454749.0023 -14.7074 -8.6416 SMD 2762000 -22.9429 -4.19162 -23.391 0 -0 79.8313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2762000 -11163.9 -128.58 78.4145 -128.58 -11968.8 -13.9009 55.0796 -30.7471 -13039.9 GPRESSURE: 2762000 1132.88 145.312 -25.5613 185.173 638.496 12.8948 34.5947 -90.9105 -932.259 PRESSAVG: 2762000 878.434 -95.1455 111.93 -95.1455 496.972 174.645 93.4638 159.019 -1250.84 GPRESSAVG: 2762000 871.467 -100.659 101.889 -96.3733 493.352 183.716 102.376 151.708 -1247.51 TIMING: 2762000 CPU: 64253.5, 0.0232483/step Wall: 64253.5, 0.0232483/step, 20.9106 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2762000 6437.7651 12212.8325 5071.1407 253.7589 -113599.6844 1269.7268 1.6930 0.0000 35279.3702 -53073.3974 309.0959 -88352.7675 -52882.9837 309.1098 -12057.5545 279.7041 454998.8727 41.5213 39.1045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2762000 WRITING COORDINATES TO DCD FILE AT STEP 2762000 WRITING COORDINATES TO RESTART FILE AT STEP 2762000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2762000 FINISHED WRITING RESTART VELOCITIES SMD 2762100 -22.7856 -3.80055 -23.2498 0 -0 69.9509 PRESSURE: 2762100 -11893.2 -2.07081 342.996 -2.07081 -11710.8 -144.28 329.597 -151.603 -13723.9 GPRESSURE: 2762100 467.292 48.5716 304.267 -52.3656 479.081 -69.0117 331.713 -206.556 -1584.22 PRESSAVG: 2762100 769.576 -116.619 22.5093 -116.619 603.262 -9.56128 4.22098 -23.0289 -1364.87 GPRESSAVG: 2762100 772.786 -113.331 25.898 -108.528 604.363 -8.41468 6.49956 -8.27887 -1377.22 ENERGY: 2762100 6307.3178 12363.2188 5057.0132 233.5751 -113271.5431 998.3535 1.1702 0.0000 35207.8179 -53103.0766 308.4690 -88310.8944 -52913.2258 308.6538 -12442.6353 -212.6164 455940.1224 2.6570 -0.0242 SMD 2762200 -22.9066 -3.65363 -23.1693 0 -0 64.2889 PRESSURE: 2762200 -12113.5 -387.433 -41.7496 -387.433 -11360.1 117.638 -47.1658 117.419 -12987.5 GPRESSURE: 2762200 761.047 -232.17 48.3191 -309.508 771.233 29.9865 71.438 40.3814 -874.782 PRESSAVG: 2762200 627.289 -116.868 85.4885 -116.868 605.903 60.1141 73.1311 57.1934 -1288.5 GPRESSAVG: 2762200 637.536 -125.284 80.983 -121.754 596.185 59.9491 69.1754 57.0712 -1276.92 ENERGY: 2762200 6352.8993 12379.5809 5008.3177 239.1370 -113367.4709 1115.4240 1.2305 0.0000 35173.2241 -53097.6574 308.1659 -88270.8815 -52907.8057 309.0162 -12153.6677 219.1661 455895.1611 -18.4366 -14.4009 SMD 2762300 -22.6333 -4.08006 -23.3109 0 -0 74.0549 PRESSURE: 2762300 -12153.8 -85.9708 77.8312 -85.9708 -11907 -47.4951 76.1378 -46.1847 -14164.2 GPRESSURE: 2762300 238.168 -36.5383 -106.387 -60.4831 345.198 144.012 159.617 108.065 -1879.89 PRESSAVG: 2762300 679.444 -37.5801 52.1608 -37.5801 601.245 2.54441 51.698 2.98826 -1226.82 GPRESSAVG: 2762300 676.747 -32.3541 55.0369 -35.2431 600.408 -5.80839 54.9262 -0.349896 -1234.04 ENERGY: 2762300 6442.5853 12309.6810 4997.7490 255.4853 -113281.2305 1034.9476 0.8957 0.0000 35130.2787 -53109.6078 307.7897 -88239.8865 -52923.3423 309.0997 -12741.6410 -432.1730 456587.8281 17.9569 14.3711 SMD 2762400 -22.4321 -4.04294 -23.3283 0 -0 75.1954 PRESSURE: 2762400 -11328.7 -107.978 231.299 -107.978 -11175.6 -65.0751 237.682 -73.0996 -13953.7 GPRESSURE: 2762400 780.932 -355.588 186.491 -178.766 845.645 81.4041 61.3656 71.2505 -1360.55 PRESSAVG: 2762400 716.615 -5.05716 36.3658 -5.05716 627.735 -39.6982 34.269 -42.3419 -1307.99 GPRESSAVG: 2762400 707.09 -1.9563 30.666 -5.05793 637.624 -36.7335 30.2903 -47.1054 -1306.41 ENERGY: 2762400 6477.3986 12199.7935 5015.6111 246.3886 -113134.8153 1049.7797 1.3574 0.0000 35010.6128 -53133.8735 306.7412 -88144.4863 -52954.7183 308.7977 -12152.6882 88.6748 456218.2991 12.1203 12.7692 SMD 2762500 -22.2872 -3.54357 -22.9982 0 -0 52.1947 PRESSURE: 2762500 -12069.9 302.472 133.383 302.472 -11398.6 -312.298 144.642 -313.394 -14112.1 GPRESSURE: 2762500 223.702 94.5377 177.241 164.269 794.076 -163.231 -88.6182 -258.397 -1707.72 PRESSAVG: 2762500 581.805 -32.4524 75.5077 -32.4524 551.714 34.8381 84.0114 31.1748 -1209.89 GPRESSAVG: 2762500 586.909 -28.8537 83.8624 -33.538 554.84 42.6916 84.7367 21.7384 -1213.6 ENERGY: 2762500 6393.0585 12262.0624 5019.7769 261.2984 -113400.6928 1112.4990 0.7801 0.0000 35231.1738 -53120.0436 308.6736 -88351.2174 -52927.1342 308.2227 -12526.8810 -229.9794 456896.1888 -25.4565 -23.9485 SMD 2762600 -22.1424 -3.55838 -23.1184 0 -0 60.4762 PRESSURE: 2762600 -11930.2 -183.221 41.4703 -183.221 -11063.7 137.415 46.1027 143.904 -13555.5 GPRESSURE: 2762600 254.224 -334.899 -13.2475 -185.358 792.293 -23.9261 90.3221 91.6737 -1315.21 PRESSAVG: 2762600 639.408 6.01113 121.476 6.01113 756.451 -105.528 126.672 -104.758 -1292.38 GPRESSAVG: 2762600 636.105 5.81072 123.09 0.475741 753.424 -109.708 120.634 -102.002 -1288.24 ENERGY: 2762600 6345.5417 12259.3697 5064.1913 256.5201 -113387.8608 1221.4222 1.3512 0.0000 35151.2392 -53088.2253 307.9733 -88239.4645 -52905.7752 309.5006 -12183.1490 -89.5644 455322.4534 34.4940 33.7615 SMD 2762700 -22.3875 -3.84584 -23.0979 0 -0 58.9818 PRESSURE: 2762700 -11764.6 -91.9931 75.8283 -91.9931 -11077.6 -53.6462 80.0778 -50.1893 -13258.3 GPRESSURE: 2762700 601.994 -115.331 39.0999 67.0117 788.125 13.9224 -71.4376 57.4182 -957.12 PRESSAVG: 2762700 472.405 36.8915 60.7123 36.8915 741.241 24.3976 63.3489 30.8393 -1259.27 GPRESSAVG: 2762700 478.947 33.6966 73.2109 43.5252 737.555 29.178 64.7464 35.1808 -1260.9 ENERGY: 2762700 6391.7686 12105.8824 5078.6897 234.9561 -113473.9123 1326.2634 0.7412 0.0000 35188.1925 -53147.4185 308.2971 -88335.6110 -52965.9521 308.9179 -12033.5140 144.3328 455334.5632 -15.2085 -14.7978 SMD 2762800 -22.4625 -4.34682 -22.8714 0 -0 43.176 PRESSURE: 2762800 -11994.6 -45.9482 -45.7969 -45.9482 -11701.1 163.455 -57.6133 168.252 -13645.5 GPRESSURE: 2762800 281.893 161.964 65.7326 81.3059 526.41 186.552 27.5928 116.768 -1593.88 PRESSAVG: 2762800 669.207 65.213 105.097 65.213 678.475 3.1542 98.1466 4.65466 -1349.03 GPRESSAVG: 2762800 662.568 68.92 91.1571 59.0865 680.457 -12.6288 107.655 6.87704 -1351.34 ENERGY: 2762800 6410.7879 12225.7765 5014.4397 267.7180 -113297.9548 1273.1119 0.7115 0.0000 35002.6420 -53102.7673 306.6714 -88105.4093 -52915.5051 308.0459 -12447.0678 -261.8605 455967.8513 -0.4493 -2.7706 SMD 2762900 -22.3056 -4.40623 -22.8484 0 -0 41.5052 PRESSURE: 2762900 -11012.3 98.9286 -99.7495 98.9286 -11147.4 -428.121 -106.508 -431.634 -13385.8 GPRESSURE: 2762900 1053.89 351.481 -35.5336 90.4197 980.477 -124.645 -99.1059 -261.031 -1144.96 PRESSAVG: 2762900 631.081 11.5843 19.151 11.5843 703.853 59.5395 9.63132 60.8889 -1289.83 GPRESSAVG: 2762900 627.123 5.60897 14.8716 6.96862 704.93 71.4217 5.58965 50.4157 -1289.39 ENERGY: 2762900 6492.9240 12241.7148 4980.0818 239.8986 -113467.1645 1334.5327 1.1667 0.0000 35130.7087 -53046.1373 307.7934 -88176.8460 -52859.2753 309.3166 -11848.4978 296.4670 454928.4823 15.0361 14.2211 SMD 2763000 -22.1467 -4.22211 -22.7688 0 -0 35.9049 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2763000 -11846.2 -187.054 439.075 -187.054 -11587.7 20.3143 437.571 16.7894 -13155 GPRESSURE: 2763000 536.08 -142.52 448.368 -134.437 589.091 -68.102 520.392 33.3924 -941.59 PRESSAVG: 2763000 759.195 -55.968 107.153 -55.968 661.77 -44.8521 105.394 -48.7687 -1320 GPRESSAVG: 2763000 773.573 -59.9991 110.198 -49.3878 658.816 -51.9884 107.572 -28.4804 -1321.2 TIMING: 2763000 CPU: 64276.8, 0.0232812/step Wall: 64276.8, 0.0232812/step, 20.9337 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2763000 6354.7817 12257.0658 5030.9309 238.0196 -113570.8403 1328.2418 0.7749 0.0000 35316.3265 -53044.6991 309.4197 -88361.0256 -52857.9404 309.3366 -12196.3094 61.1935 455244.4135 33.6552 37.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2763000 WRITING COORDINATES TO DCD FILE AT STEP 2763000 WRITING COORDINATES TO RESTART FILE AT STEP 2763000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2763000 FINISHED WRITING RESTART VELOCITIES SMD 2763100 -22.0212 -4.1282 -22.8767 0 -0 43.3365 PRESSURE: 2763100 -12602 -223.086 34.9228 -223.086 -11385.9 -179.95 36.0666 -176.807 -13991.6 GPRESSURE: 2763100 -216.824 -189.768 118.659 -215.342 456.685 -166.17 115.339 -91.0478 -1690.6 PRESSAVG: 2763100 662.943 -54.6977 127.208 -54.6977 550.502 43.7357 126.422 44.9071 -1169.58 GPRESSAVG: 2763100 657.214 -49.2013 129.843 -64.3509 553.586 46.6151 120.067 44.0286 -1170.54 ENERGY: 2763100 6474.6579 12113.4505 5020.4888 243.7856 -113170.3866 1052.7302 0.4129 0.0000 35263.2876 -53001.5732 308.9550 -88264.8608 -52822.5253 308.7136 -12659.8126 -483.5790 455822.8626 14.6220 13.4209 SMD 2763200 -22.3513 -3.87948 -23.0782 0 -0 57.2662 PRESSURE: 2763200 -11523.8 25.4905 125.756 25.4905 -11240.9 84.4872 116.036 78.5395 -13015 GPRESSURE: 2763200 812.056 -232.453 144.668 -334.948 669.284 -92.6844 155.078 -26.8517 -1110.67 PRESSAVG: 2763200 618.837 -107.8 145.938 -107.8 617.827 -7.08198 139.811 -8.45367 -1237.39 GPRESSAVG: 2763200 618.7 -100.384 141.58 -113.66 611.39 -4.76838 141.486 -19.1803 -1227.29 ENERGY: 2763200 6457.9701 12200.6914 5068.4259 240.8439 -113228.8783 1089.2415 1.3573 0.0000 35141.1999 -53029.1483 307.8853 -88170.3482 -52842.0103 308.7453 -11926.5741 123.5554 454956.2909 -0.2409 0.9322 SMD 2763300 -22.97 -3.50579 -23.2695 0 -0 70.4864 PRESSURE: 2763300 -11827.3 371.818 305.668 371.818 -11412 62.9039 297.911 44.0924 -13634.2 GPRESSURE: 2763300 698.869 -20.6422 291.705 153.195 617.17 -41.3668 204.88 109.698 -1387.92 PRESSAVG: 2763300 649.481 3.12112 105.498 3.12112 550.032 -38.3733 97.0031 -48.8651 -1191.8 GPRESSAVG: 2763300 654.998 -8.26964 110.449 25.4022 547.851 -37.9782 100.721 -43.338 -1192.68 ENERGY: 2763300 6478.3242 12168.9951 5072.1235 256.0515 -113501.6896 1260.0377 1.3895 0.0000 35232.6950 -53032.0732 308.6870 -88264.7682 -52843.5971 309.1378 -12291.1766 -23.9599 455272.9564 2.5714 3.3887 SMD 2763400 -23.3163 -2.9545 -22.9147 0 -0 45.765 PRESSURE: 2763400 -12248.7 496.993 -187.707 496.993 -11350.5 -381.15 -197.084 -396.404 -13290.6 GPRESSURE: 2763400 231.93 295.514 -109.005 211.687 845.188 -217.761 -81.6221 -162.359 -1203.87 PRESSAVG: 2763400 695.074 -34.0369 66.4858 -34.0369 528.291 1.84979 58.4568 -17.7505 -1225.4 GPRESSAVG: 2763400 694.41 -26.9543 64.9297 -48.1458 535.708 2.79068 64.2731 -24.6486 -1219.93 ENERGY: 2763400 6536.5360 12213.4501 5064.9059 243.1322 -113327.1044 1194.8908 1.8965 0.0000 35112.5752 -52959.7178 307.6345 -88072.2930 -52777.7662 309.8171 -12296.5802 -42.2505 454762.0791 -0.6791 3.3945 SMD 2763500 -23.1418 -2.67863 -22.4966 0 -0 16.6455 PRESSURE: 2763500 -11222.1 340.858 459.758 340.858 -10806.4 -210.529 445.219 -220.01 -13259.7 GPRESSURE: 2763500 1146.43 28.1726 214.556 141.837 1193.25 -120.179 206.066 -7.55823 -875.388 PRESSAVG: 2763500 754.293 50.413 104.083 50.413 527.056 -38.3769 90.4057 -47.9393 -1321.57 GPRESSAVG: 2763500 748.803 41.4468 107.026 56.4039 528.714 -43.1468 78.1474 -31.2311 -1329.18 ENERGY: 2763500 6428.4221 12350.9131 5068.7002 249.3584 -113567.5837 1297.8336 1.9575 0.0000 35227.5771 -52942.8218 308.6421 -88170.3989 -52762.7325 309.4483 -11762.7418 488.0957 453830.0520 -13.4062 -17.2197 SMD 2763600 -22.9658 -2.32981 -22.5495 0 -0 20.2497 PRESSURE: 2763600 -12267.3 51.7967 -33.8138 51.7967 -11806.4 24.3472 -52.4533 38.9514 -13888.4 GPRESSURE: 2763600 330.824 135.773 33.4795 117.36 623.166 170.135 10.4077 189.762 -1573.18 PRESSAVG: 2763600 742.85 2.81461 59.6124 2.81461 525.471 -1.70419 39.2598 1.93139 -1135.82 GPRESSAVG: 2763600 747.314 7.232 48.1786 8.28707 523.006 2.2093 42.1077 -8.46411 -1137.14 ENERGY: 2763600 6460.6057 12214.5394 5017.9339 270.5479 -113197.4815 1033.1379 2.4190 0.0000 35251.4726 -52946.8252 308.8515 -88198.2977 -52755.5010 309.9774 -12654.0236 -206.3952 454558.8260 44.1664 44.3918 SMD 2763700 -22.4483 -2.03914 -23.0727 0 -0 56.5346 PRESSURE: 2763700 -10852.8 -11.6507 253.626 -11.6507 -12171.4 -2.87499 232.505 15.6918 -12798.8 GPRESSURE: 2763700 1135.71 -51.5703 199.735 -123.356 537.997 3.53293 223.959 68.8317 -658.642 PRESSAVG: 2763700 784.544 -6.97054 46.7516 -6.97054 368.223 34.8113 25.8032 49.0189 -1136.7 GPRESSAVG: 2763700 782.128 -6.0174 50.8341 -17.8168 382.994 44.3802 45.7372 54.2514 -1144.76 ENERGY: 2763700 6411.8886 12215.0528 5085.6509 256.7872 -113242.2848 1167.3235 1.8022 0.0000 35104.3694 -52999.4103 307.5627 -88103.7797 -52814.1234 308.8623 -11940.9930 338.3536 455335.2428 5.3551 6.7862 SMD 2763800 -22.5272 -1.91639 -23.0879 0 -0 57.5223 PRESSURE: 2763800 -11186.8 -120.328 400.657 -120.328 -11911.1 34.3739 370.16 47.0068 -13392.6 GPRESSURE: 2763800 1252.35 -180.859 241.319 0.871345 555.266 127.187 43.6626 195.427 -1201.37 PRESSAVG: 2763800 915.333 68.5776 185.077 68.5776 374.536 83.7852 158.721 103.458 -1286.44 GPRESSAVG: 2763800 917.045 65.1691 183.335 78.021 363.115 77.7884 146.449 102.149 -1275.83 ENERGY: 2763800 6475.4738 12242.4784 4997.4629 268.5121 -113601.7200 1353.7653 2.0297 0.0000 35206.0412 -53055.9567 308.4534 -88261.9978 -52879.4867 309.4944 -12163.4690 202.0825 454421.3190 1.1431 1.4447 SMD 2763900 -23.2492 -2.25254 -22.5609 0 -0 20.8366 PRESSURE: 2763900 -11279.2 -10.6889 -0.976529 -10.6889 -12415.6 159.296 -35.273 170.424 -13793.7 GPRESSURE: 2763900 977.316 29.1111 30.112 -128.394 170.79 181.28 -129.948 149.641 -1762.34 PRESSAVG: 2763900 883.869 21.5248 25.72 21.5248 378.656 93.9032 -8.16208 103.02 -1346.05 GPRESSAVG: 2763900 880.291 19.9898 24.3501 22.0492 377.377 96.3672 -10.3599 103.885 -1349.45 ENERGY: 2763900 6507.8728 12226.7906 5048.7345 256.7452 -113263.1832 907.4231 2.2305 0.0000 35177.0216 -53136.3648 308.1992 -88313.3865 -52950.9236 308.7862 -12496.1603 -204.7452 455064.8522 -27.8404 -30.5921 SMD 2764000 -23.7065 -2.85935 -22.0401 0 0 -15.4156 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2764000 -10941.8 516.962 205.72 516.962 -11886.4 -2.59589 182.78 13.8418 -13466.3 GPRESSURE: 2764000 1068.15 228.827 166.776 231.852 544.921 -29.251 42.2099 29.9845 -1453.48 PRESSAVG: 2764000 965.646 155.137 62.7685 155.137 420.488 52.4467 33.9626 67.7113 -1392.54 GPRESSAVG: 2764000 962.931 156.622 65.7483 154.156 420.233 46.9064 32.7492 58.3643 -1396.83 TIMING: 2764000 CPU: 64300.1, 0.0233034/step Wall: 64300.1, 0.0233034/step, 20.9471 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2764000 6495.6063 12178.9087 5004.6189 250.5069 -113348.7356 1223.5995 2.0111 0.0000 35047.3237 -53146.1605 307.0629 -88193.4842 -52963.5909 308.6205 -12098.1789 53.1968 454426.5106 -2.1341 -4.5538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2764000 WRITING COORDINATES TO DCD FILE AT STEP 2764000 WRITING COORDINATES TO RESTART FILE AT STEP 2764000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2764000 FINISHED WRITING RESTART VELOCITIES SMD 2764100 -24.2806 -3.41951 -22.0312 0 0 -16.1045 PRESSURE: 2764100 -11074.1 309.779 230.687 309.779 -11423.8 -106.581 215.851 -95.7055 -13249.8 GPRESSURE: 2764100 869.229 123.299 148.976 172.456 914.338 -42.5098 272.407 70.1439 -1386.3 PRESSAVG: 2764100 1007.87 42.4935 156.944 42.4935 518.857 26.6814 141.311 41.0465 -1434.04 GPRESSAVG: 2764100 1007.59 50.3396 169.961 34.0408 513.109 31.3436 144.087 50.7461 -1433.99 ENERGY: 2764100 6448.0347 12174.6015 5002.7999 246.2104 -113220.0490 1090.6163 1.6849 0.0000 35204.1212 -53051.9801 308.4366 -88256.1013 -52860.4771 309.3164 -11915.9130 132.4224 454230.8240 30.8936 28.9022 SMD 2764200 -23.8514 -3.9265 -21.8686 0 0 -27.4735 PRESSURE: 2764200 -11418.5 -16.4474 3.61107 -16.4474 -11950.8 -89.4795 -8.89346 -79.9002 -13191.2 GPRESSURE: 2764200 962.041 59.0656 -153.905 86.6043 312.18 48.7186 12.0589 175.696 -1211.24 PRESSAVG: 2764200 771.405 31.589 113.37 31.589 419.157 107.002 99.3613 117.277 -1251.58 GPRESSAVG: 2764200 783.055 20.1782 96.764 39.1575 423.649 107.161 90.5755 114.312 -1248.44 ENERGY: 2764200 6481.3591 12202.5033 4937.9736 246.6079 -113244.8736 1153.6366 1.5803 0.0000 35206.9940 -53014.2188 308.4618 -88221.2128 -52825.6743 309.3413 -12186.8241 20.9948 455472.5201 -20.3379 -13.9118 LDB: ============= START OF LOAD BALANCING ============== 64349.1 LDB: ============== END OF LOAD BALANCING =============== 64349.1 SMD 2764300 -23.0415 -3.92564 -22.4619 0 -0 13.6778 PRESSURE: 2764300 -11535 125.351 -326.06 125.351 -12119.7 -15.343 -346.286 -11.336 -13065.9 GPRESSURE: 2764300 610.737 -35.8609 -246.043 76.8179 172.953 84.8632 -263.984 68.2407 -1221.25 PRESSAVG: 2764300 866.147 76.516 -20.7734 76.516 450.086 19.8246 -36.7798 23.396 -1214.96 GPRESSAVG: 2764300 864.413 82.0601 -15.7455 81.4064 450.263 20.0011 -36.288 18.4364 -1215.19 ENERGY: 2764300 6467.9812 12301.8058 5011.1880 249.9529 -113497.9939 1256.2678 1.8745 0.0000 35198.0256 -53010.8981 308.3832 -88208.9237 -52819.6024 309.2214 -12240.2137 -145.8546 456216.3389 33.7570 33.1630 LDB: ============= START OF LOAD BALANCING ============== 64351.4 LDB: TIME 64351.4 LOAD: AVG 1.53921 MAX 1.58268 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25583 LDB: TIME 64351.4 LOAD: AVG 1.53921 MAX 1.58268 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25583 LDB: ============== END OF LOAD BALANCING =============== 64351.4 SMD 2764400 -22.039 -3.72316 -22.7704 0 -0 35.0482 PRESSURE: 2764400 -11082.4 -1.06866 -409.638 -1.06866 -11939.8 60.1753 -430.255 58.2211 -13264.3 GPRESSURE: 2764400 795.205 -26.3591 -29.7925 116.234 436.325 285.15 -149.832 156.73 -1235.47 PRESSAVG: 2764400 748.35 95.1035 33.0632 95.1035 401.294 78.6049 12.473 82.0532 -1167.29 GPRESSAVG: 2764400 744.072 93.2441 47.4279 93.5993 400.276 77.2781 14.2029 82.4156 -1165.12 ENERGY: 2764400 6392.6604 12377.9916 5030.3133 255.2360 -113330.7847 1177.5306 2.6669 0.0000 35059.8353 -53034.5508 307.1725 -88094.3860 -52848.6924 308.7961 -12095.4868 -1.3142 455662.9471 -5.8834 -6.9250 SMD 2764500 -21.688 -3.92116 -22.7348 0 -0 32.5056 PRESSURE: 2764500 -10940.8 173.853 66.4176 173.853 -11574.8 6.19142 55.6723 -0.916869 -13414.4 GPRESSURE: 2764500 1397.02 176.628 -13.2328 93.3622 431.023 -17.3921 161.469 273.799 -1157.64 PRESSAVG: 2764500 837.037 71.732 -7.24022 71.732 467.358 53.8034 -23.0437 51.5414 -1265.89 GPRESSAVG: 2764500 844.192 75.6557 -17.3562 64.55 477.042 53.3188 -24.6311 57.5009 -1268.02 ENERGY: 2764500 6493.6551 12229.5706 4951.3676 246.8775 -113583.7301 1528.8356 2.6728 0.0000 35113.4613 -53017.2895 307.6423 -88130.7508 -52833.0269 309.2470 -11976.6525 223.4649 454984.6124 12.8365 17.7384 SMD 2764600 -22.1865 -4.14401 -22.7041 0 -0 30.2993 PRESSURE: 2764600 -11355.9 181.011 -60.563 181.011 -12040.3 -82.4541 -72.7998 -96.1989 -13796.2 GPRESSURE: 2764600 939.329 208.945 101.145 97.6358 171.697 -173.818 33.3739 -70.0023 -1531.22 PRESSAVG: 2764600 897.697 204.166 -49.1949 204.166 375.89 25.5593 -58.88 14.3604 -1267.74 GPRESSAVG: 2764600 888.312 199.284 -57.5752 201.794 364.653 25.7156 -51.5785 4.16308 -1256.29 ENERGY: 2764600 6339.6569 12177.3732 4957.4548 254.1713 -113400.3586 1259.8078 1.2858 0.0000 35443.9218 -52966.6870 310.5376 -88410.6088 -52777.1071 309.5709 -12397.4517 -140.0641 456161.6299 1.9472 -1.1092 SMD 2764700 -22.76 -4.05643 -23.0257 0 -0 52.5762 PRESSURE: 2764700 -11500.7 145.957 110.006 145.957 -12167.9 361.984 89.9061 349.575 -13527 GPRESSURE: 2764700 626.707 74.1467 77.1456 280.035 159.812 73.1032 134.389 251.99 -1427.37 PRESSAVG: 2764700 840.143 168.134 29.0126 168.134 445.705 19.2898 12.4283 6.41322 -1265.53 GPRESSAVG: 2764700 839.816 174.311 33.6574 162.845 452.004 14.9072 14.1644 7.75374 -1275.25 ENERGY: 2764700 6347.7858 12356.1418 4965.6103 256.6087 -113101.4285 1154.0814 2.0434 0.0000 35036.7831 -52982.3740 306.9705 -88019.1571 -52799.7447 309.2214 -12398.5436 -213.6158 455952.7432 6.7720 5.5244 SMD 2764800 -23.1148 -4.30624 -23.0802 0 -0 56.2938 PRESSURE: 2764800 -11462.3 93.8095 245.519 93.8095 -11343.9 -149.349 236.641 -164.225 -13308.9 GPRESSURE: 2764800 615.286 -18.1899 65.7306 -34.7862 834.327 -108.475 238.958 -9.35085 -1118.79 PRESSAVG: 2764800 734.77 94.846 87.3045 94.846 339.851 58.076 71.2318 44.6939 -1205.62 GPRESSAVG: 2764800 738.125 88.6966 85.8156 104.899 345.953 56.8275 60.7447 44.4716 -1208.41 ENERGY: 2764800 6477.8677 12127.7522 4992.2664 247.6829 -113328.5145 1150.2898 2.1457 0.0000 35339.2110 -52991.2988 309.6202 -88330.5098 -52812.8507 309.3076 -12038.3543 110.2742 455612.2077 -43.6671 -41.4442 SMD 2764900 -22.9293 -4.34355 -22.9187 0 -0 45.0022 PRESSURE: 2764900 -11335.6 150.16 22.3506 150.16 -11928.7 -213.05 9.61485 -225.999 -13866 GPRESSURE: 2764900 696.38 -22.448 36.1533 210.346 529.954 -124.171 18.5163 -281.901 -1422.13 PRESSAVG: 2764900 842.082 14.8381 149.174 14.8381 423.185 114.647 140.443 99.8776 -1329.61 GPRESSAVG: 2764900 835.814 18.7065 141.17 15.1667 424.445 125.242 145.86 105.325 -1329.89 ENERGY: 2764900 6397.0556 12240.4077 4981.7106 234.0845 -113347.7536 1072.5252 1.5568 0.0000 35374.3339 -53046.0793 309.9279 -88420.4131 -52861.9160 309.4279 -12376.7358 -65.2640 455712.7358 -21.4486 -23.2114 SMD 2765000 -22.3215 -3.91732 -23.0515 0 -0 54.1593 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2765000 -11330.5 340.047 -38.4422 340.047 -11907 -90.6786 -43.2215 -95.337 -13271.8 GPRESSURE: 2765000 856.654 436.446 85.835 434.238 525.682 -177.318 -42.0961 -101.149 -923.716 PRESSAVG: 2765000 835.581 136.358 43.2241 136.358 515.363 14.9498 35.1714 10.2162 -1303.23 GPRESSAVG: 2765000 839.171 130.354 51.5193 143.94 502.717 6.1269 23.3836 12.1084 -1300.96 TIMING: 2765000 CPU: 64323.4, 0.0233506/step Wall: 64323.4, 0.0233506/step, 20.9831 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2765000 6368.5581 12400.8783 4979.6695 245.0056 -113322.1354 1133.1983 1.1864 0.0000 35142.4181 -53051.2210 307.8960 -88193.6391 -52865.0830 309.3161 -12169.7733 152.8733 455086.7538 15.9046 13.6438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2765000 WRITING COORDINATES TO DCD FILE AT STEP 2765000 WRITING COORDINATES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART VELOCITIES SMD 2765100 -21.9656 -3.77703 -22.7764 0 -0 34.9743 PRESSURE: 2765100 -11502.6 -69.1052 199.457 -69.1052 -12231.4 -43.9768 192.662 -47.4023 -13812.8 GPRESSURE: 2765100 307.712 -182.261 -116.885 -38.508 8.69539 -77.4105 -32.2861 114.213 -1543.29 PRESSAVG: 2765100 788.367 -43.7672 42.903 -43.7672 530.172 38.333 39.1771 32.4295 -1243.95 GPRESSAVG: 2765100 782.14 -43.9028 30.5078 -57.7422 538.452 51.7356 59.5776 26.3772 -1241.53 ENERGY: 2765100 6454.7019 12246.8817 4990.9873 244.2854 -113281.6629 975.8766 0.8690 0.0000 35354.3183 -53013.7427 309.7525 -88368.0610 -52830.2386 309.6928 -12515.6298 -408.9622 455107.1202 24.8629 26.3544 SMD 2765200 -21.8345 -3.87242 -22.8798 0 -0 42.0927 PRESSURE: 2765200 -10987.9 -68.1504 275.332 -68.1504 -11178.4 279.616 263.043 268.996 -13228.4 GPRESSURE: 2765200 1076.58 15.2223 216.726 89.1376 947.981 324.092 283.693 32.4453 -1061.24 PRESSAVG: 2765200 765.397 -70.8467 79.4745 -70.8467 594.744 -51.1947 69.5846 -57.6199 -1316.31 GPRESSAVG: 2765200 779.229 -60.4192 92.8925 -72.3499 585.156 -58.1225 57.4889 -60.8745 -1317.46 ENERGY: 2765200 6516.6031 12261.5719 4975.1375 231.8139 -113842.0069 1529.7145 0.7994 0.0000 35261.0602 -53065.3065 308.9355 -88326.3667 -52880.7723 309.8485 -11798.2051 321.1076 453643.7111 14.6103 15.6399 SMD 2765300 -22.1302 -3.80944 -22.9065 0 -0 43.8787 PRESSURE: 2765300 -11048 117.612 69.9577 117.612 -12130.8 61.2053 64.7548 58.3636 -14077.1 GPRESSURE: 2765300 842.392 -14.4151 191.502 98.0299 241.329 -35.7623 158.682 138.731 -1831.02 PRESSAVG: 2765300 872.5 -72.6967 7.3431 -72.6967 520.273 99.7218 -2.19468 90.7499 -1377.09 GPRESSAVG: 2765300 869.22 -79.171 7.70036 -71.9349 512.491 86.1762 -0.616966 86.6602 -1369.06 ENERGY: 2765300 6454.2441 12214.0845 4986.0889 242.3908 -113452.6123 1137.1740 0.3954 0.0000 35300.7311 -53117.5034 309.2831 -88418.2345 -52930.0845 309.7806 -12418.6317 -249.0985 454138.0763 5.2266 4.2187 SMD 2765400 -22.3765 -4.23506 -22.8603 0 -0 40.5972 PRESSURE: 2765400 -11161.5 191.149 539.939 191.149 -11755.2 -75.3825 532.512 -78.4868 -13450.8 GPRESSURE: 2765400 752.057 71.6181 530.117 86.9334 147.644 -91.3253 454.821 -108.05 -1573.93 PRESSAVG: 2765400 805.48 -61.9725 22.5527 -61.9725 479.347 73.4109 18.7237 71.3296 -1271.69 GPRESSAVG: 2765400 798.07 -56.9899 20.536 -67.2072 491.908 79.3697 23.7891 68.6951 -1282.58 ENERGY: 2765400 6486.1159 12238.3735 5004.7105 241.2088 -113380.3008 1159.6926 1.5351 0.0000 35207.2565 -53041.4078 308.4641 -88248.6643 -52858.5271 309.5483 -12122.5121 -224.7426 453830.2722 4.3793 2.4648 SMD 2765500 -22.7532 -4.07447 -22.4031 0 -0 8.75853 PRESSURE: 2765500 -11557.2 359.37 138.783 359.37 -11793.4 -253.551 114.536 -255.597 -13152.4 GPRESSURE: 2765500 815.576 -9.77359 -20.6228 14.4852 496.733 -95.9655 39.6705 -123.602 -1239.58 PRESSAVG: 2765500 900.634 10.3008 119.631 10.3008 488.363 127.599 103.574 124.944 -1381.8 GPRESSAVG: 2765500 907.653 5.72718 121.511 29.9713 488.849 132.257 99.918 137.483 -1380.94 ENERGY: 2765500 6395.3147 12145.7179 4936.4667 261.5451 -113667.3106 1374.1870 1.4568 0.0000 35596.0399 -52956.5825 311.8704 -88552.6224 -52774.4572 310.3629 -12167.6560 24.2442 454423.3915 2.3994 5.1887 SMD 2765600 -22.4883 -3.87716 -22.8421 0 -0 39.1914 PRESSURE: 2765600 -11341.8 -98.9281 32.43 -98.9281 -11711 35.2519 1.868 33.015 -13322.3 GPRESSURE: 2765600 986.619 -183.478 -102.485 -191.781 844.287 -88.906 1.82479 -105.08 -1107.71 PRESSAVG: 2765600 787.95 68.9367 132.18 68.9367 460.87 97.6932 103.805 96.4436 -1291.88 GPRESSAVG: 2765600 788.946 64.8972 130.042 60.0203 466.086 94.3043 101.813 99.0732 -1289.44 ENERGY: 2765600 6458.6855 12255.0314 5005.5552 241.5089 -113723.6942 1467.6715 2.1734 0.0000 35284.8141 -53008.2543 309.1436 -88293.0684 -52823.3386 309.6601 -12125.0458 241.0650 454113.7409 -14.3540 -11.4701 SMD 2765700 -22.3218 -3.94062 -22.7542 0 -0 33.0133 PRESSURE: 2765700 -11788.8 211.016 54.3286 211.016 -12482.8 146.977 39.0813 145.265 -13841.2 GPRESSURE: 2765700 554.424 229.593 129.835 101.074 32.2169 -64.0333 104.969 51.4428 -1863.7 PRESSAVG: 2765700 779.23 40.6088 29.2806 40.6088 508.236 93.5959 5.77015 94.6724 -1305.42 GPRESSAVG: 2765700 779.426 45.4613 32.5737 32.1162 509.249 92.7122 8.11487 89.3323 -1310.43 ENERGY: 2765700 6471.2869 12246.0415 5021.7978 264.1795 -113467.2660 1156.5177 1.2521 0.0000 35267.2488 -53038.9417 308.9897 -88306.1905 -52852.7847 310.0173 -12704.2822 -425.6860 455012.8833 -5.9835 -7.2498 SMD 2765800 -21.9269 -3.99316 -22.7047 0 -0 29.5072 PRESSURE: 2765800 -11585.4 -57.1641 -485.81 -57.1641 -11592.2 82.569 -502.359 87.6842 -13391.9 GPRESSURE: 2765800 782.024 -31.9067 -244.333 151.487 678.331 40.7839 -191.328 198.391 -1306.26 PRESSAVG: 2765800 725.279 39.8742 22.9163 39.8742 424.614 28.4515 8.32147 29.4392 -1248.84 GPRESSAVG: 2765800 720.035 43.6597 26.5477 43.986 413.068 25.5251 15.8426 35.1674 -1246.94 ENERGY: 2765800 6452.2450 12255.7307 4983.0481 252.8999 -113526.4435 1291.1248 1.0167 0.0000 35180.7321 -53109.6462 308.2317 -88290.3783 -52919.0732 309.3385 -12189.8536 51.3661 455458.8971 -32.9821 -37.9458 SMD 2765900 -21.8924 -4.1342 -23.0708 0 -0 54.8722 PRESSURE: 2765900 -11511.2 -28.8898 -346.542 -28.8898 -11855.8 89.9606 -365.005 98.0754 -13549.7 GPRESSURE: 2765900 755.064 23.9256 5.02266 102.444 400.527 98.0383 -74.6021 165.298 -1101.13 PRESSAVG: 2765900 697.938 -48.5986 55.0131 -48.5986 546.928 122.867 38.2238 132.233 -1219.68 GPRESSAVG: 2765900 698.599 -42.9994 52.9914 -47.0691 548.672 130.685 45.5565 123.272 -1224.75 ENERGY: 2765900 6446.2965 12200.9450 4964.7409 263.0926 -113380.3794 1243.8565 0.8666 0.0000 35049.8237 -53210.7577 307.0848 -88260.5814 -53018.6546 308.3477 -12305.5750 18.1522 455237.7106 8.3968 7.5060 SMD 2766000 -21.9997 -4.67185 -23.2845 0 -0 69.6521 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2766000 -11635.4 349.567 -177.475 349.567 -12158.8 8.29446 -189.424 11.1201 -13813.6 GPRESSURE: 2766000 336.606 -32.2667 -43.1422 53.916 145.467 38.3101 -124.371 145.313 -1604.37 PRESSAVG: 2766000 835.677 138.425 79.5269 138.425 558.571 36.55 62.3711 44.3769 -1308.48 GPRESSAVG: 2766000 830.635 126.315 81.3937 145.325 557.337 27.4978 37.5865 45.1662 -1301.6 TIMING: 2766000 CPU: 64346.9, 0.0234835/step Wall: 64346.9, 0.0234835/step, 21.096 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2766000 6414.5490 12370.5681 4962.9306 244.8927 -113232.9265 1089.2507 0.3830 0.0000 35049.5893 -53100.7630 307.0827 -88150.3523 -52909.2778 308.8211 -12535.9364 -374.0980 456094.9904 28.5892 28.7892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2766000 WRITING COORDINATES TO DCD FILE AT STEP 2766000 WRITING COORDINATES TO RESTART FILE AT STEP 2766000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2766000 FINISHED WRITING RESTART VELOCITIES SMD 2766100 -21.9026 -4.84968 -23.2506 0 -0 67.2296 PRESSURE: 2766100 -11306.2 -70.6961 101.094 -70.6961 -12033 -24.1757 86.8498 -26.855 -13579.2 GPRESSURE: 2766100 829.559 -97.7894 -159.892 -11.9845 219.644 168.055 -72.4874 119.691 -1375.88 PRESSAVG: 2766100 757.066 9.57869 1.81665 9.57869 532.343 100.341 -12.6656 98.1566 -1395.33 GPRESSAVG: 2766100 766.3 13.7363 -8.69584 7.55677 538.413 112.747 5.54163 92.9718 -1402.59 ENERGY: 2766100 6421.4054 12174.3068 4995.1436 262.1965 -113565.5043 1263.3406 1.1835 0.0000 35284.3653 -53163.5625 309.1397 -88447.9278 -52975.9232 308.3009 -12306.1423 -108.8920 454000.1691 -35.3060 -32.6260 SMD 2766200 -21.2824 -4.74716 -22.9674 0 -0 47.483 PRESSURE: 2766200 -10828 -196.647 170.777 -196.647 -12423.6 -288.787 147.661 -294.021 -13691.4 GPRESSURE: 2766200 853.941 -239.518 379.234 -197.264 117.769 -76.5574 140.934 -24.5212 -1277.7 PRESSAVG: 2766200 768.705 -43.6962 -37.7723 -43.6962 549.636 115.684 -55.6472 113.138 -1263.47 GPRESSAVG: 2766200 761.176 -37.1896 -35.4804 -40.2939 547.642 122.786 -64.44 121.172 -1257.9 ENERGY: 2766200 6483.7033 12325.1712 5030.7646 244.1868 -113553.6733 1099.2485 2.3148 0.0000 35256.1455 -53112.1387 308.8924 -88368.2842 -52929.6090 309.1020 -12314.3059 -101.9951 452648.9673 18.2894 16.9739 SMD 2766300 -21.6438 -5.10764 -22.8017 0 -0 35.898 PRESSURE: 2766300 -10587.8 -6.32207 -164.904 -6.32207 -12214.7 -278.297 -191.234 -283.774 -13160.5 GPRESSURE: 2766300 1324.9 -55.1146 -29.8399 -4.01717 602.418 -302.747 -145.194 -269.296 -968.712 PRESSAVG: 2766300 859.387 20.5006 -45.3195 20.5006 355.481 15.5088 -67.3448 10.0309 -1296.45 GPRESSAVG: 2766300 866.719 11.4555 -41.801 12.5386 357.967 12.6878 -71.8436 14.961 -1296.04 ENERGY: 2766300 6397.3949 12179.7118 4987.3923 266.3187 -113775.0717 1407.5338 2.1615 0.0000 35349.3237 -53185.2351 309.7088 -88534.5588 -52997.9741 309.6064 -11987.6496 319.5343 452422.9112 -27.1946 -23.7840 SMD 2766400 -22.1535 -5.61799 -22.7503 0 -0 32.2561 PRESSURE: 2766400 -11160.4 -220.689 317.795 -220.689 -12031.3 -155.657 294.546 -164.582 -13510.5 GPRESSURE: 2766400 1035.09 -50.734 193.653 172.166 542.501 -41.7305 201.218 132.82 -1238.24 PRESSAVG: 2766400 731.115 -68.9022 -34.6774 -68.9022 515.68 56.5717 -55.5509 48.8153 -1264.15 GPRESSAVG: 2766400 732.627 -72.4912 -32.5684 -62.2046 506.364 48.4843 -48.1647 44.4973 -1266.08 ENERGY: 2766400 6462.9982 12273.5661 4985.9690 249.6699 -113371.6870 1069.1608 2.5263 0.0000 35144.8185 -53182.9782 307.9170 -88327.7967 -52991.6377 309.0638 -12234.0788 113.1156 454144.4936 -5.7836 -9.0305 SMD 2766500 -22.6512 -5.31013 -22.7519 0 -0 32.3041 PRESSURE: 2766500 -11485.5 -229.393 33.2198 -229.393 -11044.2 -421.889 12.6685 -421.116 -13771.8 GPRESSURE: 2766500 631.224 44.7946 22.2168 -19.6816 960.399 -220.577 -148.607 -54.6306 -1367.21 PRESSAVG: 2766500 786.468 -123.786 -4.3475 -123.786 480.153 -76.2615 -24.0658 -78.7499 -1223.33 GPRESSAVG: 2766500 786.497 -118.737 -8.6119 -123.938 478.878 -81.2721 -31.6962 -75.7632 -1226.31 ENERGY: 2766500 6345.4314 12149.6193 5001.1392 263.2874 -113205.1981 1144.6829 2.4573 0.0000 35171.6664 -53126.9141 308.1523 -88298.5805 -52934.6275 308.7135 -12100.4867 74.8035 454008.9743 14.4306 13.0206 SMD 2766600 -22.8845 -4.50485 -23.2596 0 -0 67.5045 PRESSURE: 2766600 -11276.4 -377.775 -6.42626 -377.775 -11053.8 -38.7869 -30.4528 -48.267 -13681.8 GPRESSURE: 2766600 888.008 -165.481 -35.7286 -143.631 1028.44 45.0673 36.1524 96.7613 -1520.84 PRESSAVG: 2766600 768.335 -146.341 7.61416 -146.341 620.601 -9.88188 -14.9312 -11.7464 -1297.63 GPRESSAVG: 2766600 768.875 -140.514 4.71371 -147.552 625.361 -5.5571 -14.26 -13.5911 -1301.59 ENERGY: 2766600 6291.6814 12249.6890 4979.1374 231.5200 -113789.5182 1553.0682 2.9242 0.0000 35460.9152 -53020.5828 310.6865 -88481.4980 -52831.3951 309.5349 -12003.9886 131.8683 454125.3395 30.4354 30.8825 SMD 2766700 -23.2446 -4.56325 -23.0546 0 -0 53.191 PRESSURE: 2766700 -11489.5 -233.971 -228.928 -233.971 -11615.9 280.456 -249.627 273.08 -13799.2 GPRESSURE: 2766700 735.105 60.295 -254.041 -212.098 413.645 178.394 -238.441 225.659 -1352.97 PRESSAVG: 2766700 838.168 -58.8178 -24.9255 -58.8178 554.173 49.0482 -49.0838 38.0338 -1359.22 GPRESSAVG: 2766700 845.211 -54.4942 -13.8075 -65.3235 548.028 51.0954 -49.9877 40.5758 -1357.33 ENERGY: 2766700 6332.8705 12219.9038 4963.7270 238.7962 -113463.8984 1364.3591 2.2797 0.0000 35358.8564 -52983.1058 309.7923 -88341.9622 -52791.9698 308.9079 -12301.5530 -68.0727 454672.4449 11.0400 11.9700 SMD 2766800 -23.0182 -4.90127 -23.4042 0 -0 77.4128 PRESSURE: 2766800 -11726 -234.973 44.6196 -234.973 -11989.2 -288.92 20.9755 -307.872 -13881.1 GPRESSURE: 2766800 699.527 -141.409 55.5819 -79.5338 7.15296 -280.601 48.053 -291.486 -1609.79 PRESSAVG: 2766800 822.092 -34.8292 5.33458 -34.8292 497.269 19.3571 -18.6117 7.73358 -1322.95 GPRESSAVG: 2766800 816.049 -44.4002 1.33214 -31.9106 500.68 21.1773 -17.7218 10.2733 -1321.23 ENERGY: 2766800 6357.1738 12371.4306 5024.4193 248.9202 -113273.9592 1108.6724 3.7033 0.0000 35214.2083 -52945.4313 308.5250 -88159.6395 -52760.7636 309.4268 -12532.0971 -301.0368 454827.0283 -1.1976 -1.4992 SMD 2766900 -22.763 -4.92859 -23.4261 0 -0 78.8658 PRESSURE: 2766900 -11690.4 -112.454 -61.4154 -112.454 -11798.3 10.8182 -77.2095 -4.90152 -13222.1 GPRESSURE: 2766900 648.449 -150.384 54.2904 67.1182 364.279 75.9856 71.5648 242.704 -1114.06 PRESSAVG: 2766900 831.494 -16.7187 -24.4099 -16.7187 501.011 -67.1057 -45.0805 -83.8905 -1302.99 GPRESSAVG: 2766900 834.604 -20.2341 -24.4077 -15.0696 497.425 -63.4271 -46.4407 -82.7122 -1305.05 ENERGY: 2766900 6417.8219 12162.5450 4943.0178 264.2919 -113159.4176 1092.0760 2.5327 0.0000 35362.0346 -52915.0977 309.8202 -88277.1324 -52730.1096 309.9285 -12236.9200 -33.7766 455105.3660 9.8372 8.9944 SMD 2767000 -22.3621 -4.53417 -23.4883 0 -0 83.1167 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2767000 -11226.7 -121.095 -91.1785 -121.095 -11498.7 -155.322 -112.089 -167.002 -13225.8 GPRESSURE: 2767000 704.755 -152.514 122.997 -92.3001 307.104 -20.9183 123.789 65.2261 -1315.36 PRESSAVG: 2767000 812.743 -121.34 23.6487 -121.34 528.018 68.3704 7.42201 51.8805 -1346.58 GPRESSAVG: 2767000 799.954 -116.529 20.9733 -112.278 530.693 63.802 3.40722 52.4762 -1335.54 TIMING: 2767000 CPU: 64370.1, 0.0232254/step Wall: 64370.1, 0.0232254/step, 20.8577 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2767000 6442.4618 12274.9202 5033.7859 234.6862 -113178.6686 1258.8872 2.2945 0.0000 35061.1322 -52870.5006 307.1838 -87931.6328 -52688.1976 308.2940 -11983.7227 -101.1680 455425.7320 -1.9407 -1.6326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2767000 WRITING COORDINATES TO DCD FILE AT STEP 2767000 WRITING COORDINATES TO RESTART FILE AT STEP 2767000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2767000 FINISHED WRITING RESTART VELOCITIES SMD 2767100 -22.1869 -4.31701 -23.5569 0 -0 87.8116 PRESSURE: 2767100 -11198.5 29.6151 -245.779 29.6151 -11714.3 125.037 -267.399 123.963 -13702.3 GPRESSURE: 2767100 820.607 -52.1235 -15.0706 255.574 518.245 84.8675 153.178 179.125 -1396.56 PRESSAVG: 2767100 892.021 -139.826 -32.905 -139.826 567.037 64.6271 -54.7678 61.0917 -1371.17 GPRESSAVG: 2767100 900.1 -150.887 -31.7988 -142.167 577.074 62.2241 -50.4803 52.6111 -1375.84 ENERGY: 2767100 6348.3455 12040.6417 5018.1185 244.6905 -113307.2179 1409.0758 3.5414 0.0000 35372.8557 -52869.9488 309.9150 -88242.8044 -52686.4440 309.4331 -12205.0331 -19.2346 455135.7264 29.2965 33.7766 SMD 2767200 -22.0837 -4.36314 -23.4864 0 -0 82.8437 PRESSURE: 2767200 -10997.5 -158.999 -152.995 -158.999 -11028.3 18.7346 -184.827 14.7382 -13453.7 GPRESSURE: 2767200 1247.44 -143.147 117.889 -200.252 1154.76 -13.206 -147.937 145.393 -1098.75 PRESSAVG: 2767200 803.632 -79.6594 61.7248 -79.6594 509.86 94.4936 34.5306 89.7784 -1415.18 GPRESSAVG: 2767200 806.742 -71.3353 69.2844 -73.6346 506.587 91.8989 35.7345 93.2476 -1413.34 ENERGY: 2767200 6390.1262 12196.9783 4969.5189 254.4136 -113116.2911 1370.7551 4.1590 0.0000 35083.1091 -52847.2308 307.3764 -87930.3399 -52661.1459 309.0155 -11826.4995 434.4825 455478.4582 -33.8947 -33.3383 SMD 2767300 -21.8204 -4.27593 -23.7589 0 -0 101.71 PRESSURE: 2767300 -11323.2 -322.311 112.492 -322.311 -12086.3 153.933 86.2178 146.316 -13802.6 GPRESSURE: 2767300 963.199 20.6386 -63.8073 -172.576 324.122 261.457 1.01643 63.401 -1537.98 PRESSAVG: 2767300 789.136 -71.069 18.9975 -71.069 519.661 70.2881 -10.9002 63.5035 -1288.53 GPRESSAVG: 2767300 790.01 -58.7595 7.44805 -77.1815 513.804 76.9308 -6.7982 63.071 -1286.78 ENERGY: 2767300 6423.8546 12323.8698 4960.2090 243.2377 -113166.8528 1202.1490 3.3339 0.0000 35164.8656 -52845.3332 308.0927 -88010.1988 -52655.6927 308.7698 -12404.0301 -83.5540 455828.4613 6.7564 5.6769 SMD 2767400 -21.7106 -4.04063 -23.8269 0 -0 106.365 PRESSURE: 2767400 -11124.9 -336.304 320.178 -336.304 -11520.1 239.812 293.413 229.147 -13231.7 GPRESSURE: 2767400 1139.78 -94.9466 295.477 -137.316 804.313 224.02 152.429 -7.43 -1131.93 PRESSAVG: 2767400 820.591 -124.359 88.7688 -124.359 475.254 -43.7302 61.4767 -53.6774 -1354.81 GPRESSAVG: 2767400 817.144 -131.671 90.4754 -126.51 477.862 -33.5075 57.7184 -57.7377 -1356.35 ENERGY: 2767400 6370.7029 12248.0627 4931.3423 264.1891 -113548.3995 1367.3461 2.5715 0.0000 35445.8463 -52918.3387 310.5545 -88364.1850 -52732.0140 310.0995 -11958.9081 270.7183 455002.0988 -19.6540 -20.4468 SMD 2767500 -21.4163 -3.875 -23.7253 0 -0 99.24 PRESSURE: 2767500 -11464.6 -658.379 -110.93 -658.379 -11637.7 361.457 -127.942 349.665 -14003.2 GPRESSURE: 2767500 673.473 -193.069 -86.8475 -300.274 525.329 248.386 -93.9208 -6.48203 -1491.9 PRESSAVG: 2767500 931.977 -90.9616 142.841 -90.9616 557.449 81.6056 118.97 66.1724 -1388.82 GPRESSAVG: 2767500 926.8 -87.8088 133.808 -95.4001 554.978 72.6003 119.712 69.1817 -1392.09 ENERGY: 2767500 6429.9050 12264.0174 4977.1030 231.0594 -113497.0375 1270.5759 2.4714 0.0000 35432.3239 -52889.5814 310.4360 -88321.9053 -52706.2744 309.7867 -12368.4868 -97.7007 455654.7448 33.5366 29.8960 SMD 2767600 -20.8984 -4.20649 -23.5831 0 -0 89.2888 PRESSURE: 2767600 -11353.2 -101.514 -45.9653 -101.514 -11367.7 43.3901 -65.6142 32.9306 -13663 GPRESSURE: 2767600 794.905 86.3831 -25.7697 35.4361 728.486 122.323 -11.3681 301.176 -1313.22 PRESSAVG: 2767600 889.686 -77.9991 79.4704 -77.9991 514.024 35.2666 61.5852 27.3269 -1401.74 GPRESSAVG: 2767600 891.42 -83.6227 88.3029 -79.6518 507.12 42.6709 69.6846 20.1453 -1402.24 ENERGY: 2767600 6342.9816 12241.5960 5042.4543 229.7955 -113502.7879 1329.7604 1.5692 0.0000 35390.4751 -52924.1558 310.0693 -88314.6308 -52738.4616 310.1818 -12127.9675 70.0566 456215.9118 0.6548 -1.2339 SMD 2767700 -21.2876 -4.44233 -23.8218 0 -0 105.805 PRESSURE: 2767700 -11470.4 108.824 256.1 108.824 -11719.4 -80.8403 242.874 -91.1917 -13574.5 GPRESSURE: 2767700 562.567 44.1603 124.419 13.5182 303.426 -3.33365 188.744 -129.934 -1447.28 PRESSAVG: 2767700 902.43 1.69518 62.054 1.69518 563.658 8.5622 48.0907 -2.06036 -1423.4 GPRESSAVG: 2767700 898.007 -2.44756 66.5685 11.3821 563.04 -3.72216 42.9062 6.55213 -1421.5 ENERGY: 2767700 6420.5110 12283.1202 5002.6253 243.1709 -113171.2622 1131.6624 1.6485 0.0000 35262.5182 -52826.0057 308.9483 -88088.5239 -52641.0118 309.5686 -12254.7696 -193.7623 457283.0572 14.2285 13.1838 SMD 2767800 -21.6362 -4.5341 -23.6975 0 -0 97.0946 PRESSURE: 2767800 -10795.6 41.4273 199.982 41.4273 -11610.7 -103.387 190.35 -117.713 -14074.7 GPRESSURE: 2767800 1118.41 102.722 204.14 136.677 501.681 25.7376 55.4602 -164.832 -1653.46 PRESSAVG: 2767800 969.222 -83.0306 47.2447 -83.0306 450.797 122.122 36.8029 109.621 -1536.13 GPRESSAVG: 2767800 964.791 -75.8276 40.3876 -92.0793 454.659 125.761 34.3202 113.823 -1529.22 ENERGY: 2767800 6377.6945 12248.0376 5032.0789 265.7194 -113114.1280 1087.3963 1.2526 0.0000 35243.6297 -52858.3191 308.7828 -88101.9488 -52672.7113 310.3033 -12160.3585 -11.1219 456253.3027 -38.7033 -36.5905 SMD 2767900 -22.0241 -4.77775 -23.8636 0 -0 108.569 PRESSURE: 2767900 -11313.9 -509.662 -350.894 -509.662 -11497.1 -136.026 -370.503 -150.179 -13886.3 GPRESSURE: 2767900 602.529 -140.113 -221.97 -343.514 466.154 80.2729 -125.341 -291.529 -1370 PRESSAVG: 2767900 985.443 -161.233 66.2426 -161.233 535.688 60.737 48.6655 45.1498 -1522.92 GPRESSAVG: 2767900 989.794 -172.369 69.3922 -145.843 535.172 60.1125 53.6247 38.2619 -1520.18 ENERGY: 2767900 6351.9777 12252.0514 5033.9961 247.9898 -113121.0368 931.9537 3.0348 0.0000 35488.7453 -52811.2881 310.9303 -88300.0333 -52630.5943 309.7552 -12232.4359 -100.4397 455677.0492 -0.5960 1.5959 SMD 2768000 -22.2695 -4.89639 -24.0619 0 -0 122.276 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2768000 -10857.8 -580.681 10.2047 -580.681 -10599.2 263.642 -10.783 248.204 -13083.1 GPRESSURE: 2768000 1175.75 -291.739 -125.15 -94.7107 1125.54 123.27 -268.1 301.441 -811.826 PRESSAVG: 2768000 936.535 -148.506 26.9992 -148.506 557.617 146.825 11.5243 132.563 -1418.35 GPRESSAVG: 2768000 941.69 -138.851 26.2667 -155.971 562.519 137.231 17.0652 127.4 -1422.03 TIMING: 2768000 CPU: 64393.3, 0.023203/step Wall: 64393.3, 0.023203/step, 20.8311 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2768000 6336.1259 12287.9393 5029.5919 258.7218 -113129.1087 1146.5674 4.8696 0.0000 35373.9528 -52691.3399 309.9246 -88065.2927 -52502.2958 309.5784 -11513.3411 496.4877 455032.2968 25.2664 27.3918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2768000 WRITING COORDINATES TO DCD FILE AT STEP 2768000 WRITING COORDINATES TO RESTART FILE AT STEP 2768000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2768000 FINISHED WRITING RESTART VELOCITIES SMD 2768100 -22.2032 -5.00399 -23.6288 0 -0 92.1152 PRESSURE: 2768100 -11098.6 -191.916 28.4467 -191.916 -11713.3 -71.5199 0.00901992 -93.9462 -13796.4 GPRESSURE: 2768100 1066.37 -176.17 -23.5047 9.47802 381.501 -137.026 -124.347 115.853 -1459.81 PRESSAVG: 2768100 766.613 -125.265 -5.02854 -125.265 563.399 20.857 -28.026 -0.684565 -1368.02 GPRESSAVG: 2768100 762.699 -130.87 8.39051 -139.21 570.621 35.0641 -33.4828 -0.409768 -1365.28 ENERGY: 2768100 6340.7430 12254.5988 5036.6435 250.1903 -112924.0553 1040.0523 4.1287 0.0000 35294.3397 -52703.3590 309.2271 -87997.6987 -52521.1585 310.2735 -12202.7387 -3.9784 455191.2230 -12.6695 -10.6532 SMD 2768200 -21.7929 -5.12525 -23.3968 0 -0 75.9247 PRESSURE: 2768200 -11771.7 -76.294 -68.6681 -76.294 -11880.4 -44.7727 -95.2712 -64.3743 -13998.3 GPRESSURE: 2768200 459.011 61.2687 123.807 55.3952 248.449 -36.9132 20.4279 -113.578 -1590.76 PRESSAVG: 2768200 776.343 -132.598 9.76362 -132.598 565.989 54.5197 -21.2801 30.8224 -1316.57 GPRESSAVG: 2768200 781.322 -123.855 -3.15416 -128.813 558 55.8484 -18.6104 33.5694 -1327.2 ENERGY: 2768200 6525.3195 12300.0886 4970.2940 245.5895 -113268.7683 1143.5679 3.1174 0.0000 35348.1041 -52732.6873 309.6981 -88080.7914 -52556.2469 309.7312 -12550.1580 -294.4344 456139.7651 8.5860 4.0423 LDB: ============= START OF LOAD BALANCING ============== 64442.4 LDB: ============== END OF LOAD BALANCING =============== 64442.4 SMD 2768300 -21.8055 -4.99109 -23.4492 0 -0 79.4997 PRESSURE: 2768300 -11241.9 -53.9928 -68.6118 -53.9928 -11490.7 144.934 -92.0581 135.507 -13559.6 GPRESSURE: 2768300 891.715 155.498 218.145 -171.754 533.149 140.725 54.6643 79.8852 -1290.55 PRESSAVG: 2768300 827.702 -129.455 -18.4097 -129.455 630.999 92.3781 -44.1108 77.7473 -1428.96 GPRESSAVG: 2768300 824.243 -130.128 -15.901 -125.248 628.891 82.6799 -46.4929 80.9757 -1430.25 ENERGY: 2768300 6366.3211 12386.1387 4948.0057 274.3681 -113053.1976 1082.5317 2.6714 0.0000 35210.6901 -52782.4710 308.4942 -87993.1610 -52594.7346 309.7492 -12097.4057 44.7701 456025.6827 9.9123 7.6262 LDB: ============= START OF LOAD BALANCING ============== 64444.8 LDB: TIME 64444.8 LOAD: AVG 1.54118 MAX 1.58375 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25775 LDB: TIME 64444.8 LOAD: AVG 1.54118 MAX 1.58375 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25775 LDB: ============== END OF LOAD BALANCING =============== 64444.8 SMD 2768400 -21.9767 -5.0488 -23.4472 0 -0 79.286 PRESSURE: 2768400 -11244.6 157.798 159.679 157.798 -12170.9 359.028 127.345 348.761 -13701.7 GPRESSURE: 2768400 564.419 138.688 -62.7271 149.522 185.893 201.082 47.0888 305.317 -1573.2 PRESSAVG: 2768400 910.755 -28.2866 100.164 -28.2866 493.998 119.903 72.5844 111.725 -1343.41 GPRESSAVG: 2768400 909.758 -24.9839 99.0709 -27.4544 498.081 117.152 70.8654 115.037 -1347.02 ENERGY: 2768400 6339.8102 12226.8731 5034.3337 238.4830 -113105.5606 1145.3803 2.9496 0.0000 35317.4824 -52800.2483 309.4298 -88117.7306 -52615.9216 309.1588 -12372.3985 -274.2955 455418.3962 20.4463 20.2727 SMD 2768500 -22.0165 -4.96469 -23.4374 0 -0 78.5363 PRESSURE: 2768500 -10589.5 -230.194 327.983 -230.194 -11247.5 363.212 300.297 346.547 -13240.4 GPRESSURE: 2768500 1169.73 -174.945 102.329 -209.475 907.607 203.577 388.975 116.462 -1110.84 PRESSAVG: 2768500 889.742 -53.7534 144.568 -53.7534 481.983 146.835 113.547 135.165 -1436.81 GPRESSAVG: 2768500 897.893 -68.9155 143.998 -52.4283 477.166 150.735 115.712 131.236 -1435.02 ENERGY: 2768500 6370.2418 12410.7839 5038.0518 253.7640 -113434.0240 1343.2873 3.0018 0.0000 35229.0314 -52785.8621 308.6549 -88014.8936 -52596.8985 309.6560 -11692.4524 322.1663 455081.0374 -21.6965 -19.9883 SMD 2768600 -22.5678 -4.99849 -23.4813 0 -0 81.5216 PRESSURE: 2768600 -11036.2 -179.022 -88.6023 -179.022 -11752 123.658 -105.521 113.017 -13310.6 GPRESSURE: 2768600 996.203 -79.8367 -127.513 -45.4543 617.424 -211.253 101.025 -127.64 -1094.56 PRESSAVG: 2768600 813.018 -118.018 179.508 -118.018 517.625 196.094 156.254 180.254 -1391.57 GPRESSAVG: 2768600 825.056 -112.471 174.409 -114.807 521.562 206.983 159.072 174.714 -1387.99 ENERGY: 2768600 6290.1678 12348.8238 4992.7936 247.6510 -113166.6720 1086.8163 1.8468 0.0000 35513.2608 -52685.3120 311.1451 -88198.5728 -52500.6070 310.5679 -12032.9570 173.0212 455063.3397 -20.3085 -13.7898 SMD 2768700 -22.6083 -4.90439 -23.3256 0 -0 70.6317 PRESSURE: 2768700 -11346.3 84.9339 288.946 84.9339 -12442.8 -76.9614 276.241 -85.9597 -14070.2 GPRESSURE: 2768700 857.286 52.1243 471.114 16.5631 91.1387 -23.5645 282.314 -146.833 -1638.37 PRESSAVG: 2768700 910.189 28.7262 59.7787 28.7262 504.101 83.4995 42.7691 71.2111 -1333.14 GPRESSAVG: 2768700 903.062 28.8685 72.7212 26.3001 503.71 70.9421 34.0224 75.6997 -1330.94 ENERGY: 2768700 6561.7266 12213.9754 4957.7133 241.8902 -113169.0517 1196.4171 1.6116 0.0000 35317.6790 -52678.0385 309.4315 -87995.7175 -52497.4507 311.1279 -12619.7800 -229.9831 455234.2710 27.0508 25.2762 SMD 2768800 -22.599 -5.21499 -23.2976 0 -0 68.6178 PRESSURE: 2768800 -11242.7 166.092 246.883 166.092 -11692.7 -110.816 222.098 -112.905 -13134.4 GPRESSURE: 2768800 1248.94 96.4219 271.675 52.5341 757.604 -115.319 57.5427 11.5797 -1020.43 PRESSAVG: 2768800 898.193 24.7821 -30.7642 24.7821 482.621 61.3035 -47.1136 52.5155 -1376.29 GPRESSAVG: 2768800 894.22 17.6468 -41.5126 33.8888 481.488 66.0518 -45.7784 47.0408 -1383.44 ENERGY: 2768800 6390.4185 12232.7236 5047.0238 242.6608 -113289.6867 1357.8034 1.9991 0.0000 35352.8579 -52664.1996 309.7398 -88017.0575 -52483.0332 310.8576 -12023.2770 328.7072 455321.8921 1.5087 -2.5788 SMD 2768900 -22.4878 -5.36319 -23.1947 0 -0 61.4019 PRESSURE: 2768900 -11939 145.346 164.118 145.346 -12317.9 86.4871 144.69 75.876 -13583.2 GPRESSURE: 2768900 416.246 3.27186 41.9038 122.198 -27.2782 26.5265 -9.08543 248.985 -1799.49 PRESSAVG: 2768900 795.255 -86.2858 75.8479 -86.2858 461.419 97.6754 52.4548 92.2501 -1244.1 GPRESSAVG: 2768900 795.077 -71.2603 77.0931 -98.0765 465.278 91.9273 48.2726 99.4891 -1251.77 ENERGY: 2768900 6378.2112 12263.4766 5032.2794 246.6567 -112918.1471 919.0284 1.1905 0.0000 35338.6784 -52738.6257 309.6155 -88077.3041 -52552.9680 309.8283 -12613.3849 -470.1728 455933.6541 4.1901 2.8619 SMD 2769000 -22.4974 -5.16937 -23.2427 0 -0 64.6608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2769000 -11384.9 211.169 168.801 211.169 -11452.5 -49.529 143.066 -49.9701 -13357.9 GPRESSURE: 2769000 850.652 19.2689 -65.2471 158.588 593.225 -94.4051 54.1074 -8.89124 -1512.37 PRESSAVG: 2769000 784.608 -60.6968 -3.37212 -60.6968 588.415 -11.7964 -25.9242 -17.5856 -1374.41 GPRESSAVG: 2769000 771.993 -68.1864 -7.11132 -40.7506 590.068 -7.48719 -13.3273 -15.2347 -1368.77 TIMING: 2769000 CPU: 64416.6, 0.0232833/step Wall: 64416.6, 0.0232833/step, 20.8967 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2769000 6407.4445 12288.5698 5042.3489 235.2599 -113365.0684 1253.9230 1.7323 0.0000 35310.2074 -52825.5825 309.3661 -88135.7899 -52638.0374 309.9351 -12065.0851 -22.8313 455728.5254 -0.4639 -2.2353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2769000 WRITING COORDINATES TO DCD FILE AT STEP 2769000 WRITING COORDINATES TO RESTART FILE AT STEP 2769000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2769000 FINISHED WRITING RESTART VELOCITIES SMD 2769100 -22.2781 -5.12327 -23.2931 0 -0 68.0994 PRESSURE: 2769100 -11310 -49.576 -28.3895 -49.576 -11507.4 -133.031 -42.7121 -131.163 -12991 GPRESSURE: 2769100 942.413 -45.8067 -83.8888 -162.39 576.575 -241.359 72.8838 -106.503 -1172.31 PRESSAVG: 2769100 789.554 -32.8583 52.2255 -32.8583 480.479 -28.1651 31.6666 -27.8341 -1320.54 GPRESSAVG: 2769100 791.155 -32.5872 60.5558 -42.6917 480.258 -33.7949 30.1731 -31.1879 -1317.95 ENERGY: 2769100 6423.6713 12322.3781 4953.8592 252.8427 -113561.0723 1359.2165 2.3016 0.0000 35370.9264 -52875.8767 309.8981 -88246.8030 -52691.2747 309.8281 -11936.1352 115.5586 454903.6935 -16.8348 -15.5133 SMD 2769200 -22.0301 -4.96456 -23.4471 0 -0 78.7277 PRESSURE: 2769200 -11078.5 -111.454 -22.0862 -111.454 -11367.4 -3.10383 -27.5205 -0.37288 -13083.9 GPRESSURE: 2769200 745.095 -281.359 -40.3904 34.8039 374.677 -16.8499 195.062 70.9364 -1150.08 PRESSAVG: 2769200 762.36 -16.1727 54.6186 -16.1727 495.838 -93.5283 41.0965 -93.7927 -1253.1 GPRESSAVG: 2769200 762.946 -18.0981 54.2553 -12.8565 491.264 -88.5524 27.8002 -98.6539 -1251.07 ENERGY: 2769200 6382.1492 12450.7491 4960.6532 244.1491 -113233.0712 1148.3499 1.0825 0.0000 35212.6991 -52833.2392 308.5118 -88045.9382 -52647.3758 310.2633 -11843.2632 -10.1037 455086.3987 1.6991 1.0477 SMD 2769300 -22.2459 -4.38248 -23.5566 0 -0 86.2658 PRESSURE: 2769300 -11601.8 -49.2739 -65.2591 -49.2739 -11993 64.4968 -63.5659 58.1323 -13226.9 GPRESSURE: 2769300 499.672 -102.063 0.986734 -155.638 108.98 110.997 37.9611 58.7944 -1297.35 PRESSAVG: 2769300 773.248 -54.6044 11.7102 -54.6044 432.854 -1.96354 8.1543 -0.390353 -1154.82 GPRESSAVG: 2769300 788.083 -49.1783 4.95922 -58.6124 438.692 -0.0759014 11.2149 5.56938 -1148.43 ENERGY: 2769300 6408.9815 12217.6954 4944.1557 244.7047 -113290.6869 1102.6663 2.3232 0.0000 35595.2588 -52774.9014 311.8635 -88370.1602 -52578.6763 309.6320 -12273.8799 -229.5664 455948.2684 17.0926 26.1165 SMD 2769400 -22.7026 -4.35266 -23.5614 0 -0 86.5309 PRESSURE: 2769400 -11390.6 18.2256 68.6433 18.2256 -11765 -167.067 54.4327 -184.122 -13221.8 GPRESSURE: 2769400 667.211 63.6424 140.503 -172.951 475.752 -20.8223 209.477 -109.498 -1113.65 PRESSAVG: 2769400 812.431 46.7794 187.685 46.7794 446.719 -2.39159 180.606 -11.8339 -1142.22 GPRESSAVG: 2769400 812.151 45.4234 200.443 39.6195 448.016 -1.96824 184.054 -14.4013 -1142.69 ENERGY: 2769400 6471.0878 12349.1377 4966.0260 240.9619 -113072.2193 1167.0017 1.7638 0.0000 35208.2109 -52668.0295 308.4724 -87876.2404 -52488.0132 310.6617 -12125.7731 9.7712 456309.0632 38.9780 39.1588 SMD 2769500 -22.3869 -4.45086 -23.479 0 -0 80.7331 PRESSURE: 2769500 -11247.3 -215.287 -6.3821 -215.287 -11452.2 -5.89134 -19.4087 -20.9696 -13206.9 GPRESSURE: 2769500 881.277 -71.614 75.9471 -196.817 875.313 16.4201 -9.84122 -93.5506 -1003.17 PRESSAVG: 2769500 671.879 -167.596 44.1634 -167.596 477.316 42.9932 33.2433 26.3983 -1172.93 GPRESSAVG: 2769500 670.304 -171.972 44.5922 -167.596 472.603 43.9969 31.985 29.1181 -1174.62 ENERGY: 2769500 6429.7374 12349.9588 5001.2939 246.4569 -113238.0609 1255.3215 2.4632 0.0000 35299.6082 -52653.2210 309.2732 -87952.8292 -52471.7421 309.7884 -11968.7967 251.1410 456269.9557 -7.9119 -10.5703 SMD 2769600 -22.0783 -4.83102 -23.5724 0 -0 87.1572 PRESSURE: 2769600 -11403.1 520.993 58.5703 520.993 -12284 -255.459 29.8081 -260.664 -13268.5 GPRESSURE: 2769600 970.643 333.157 270.125 496.86 259.032 -170.702 111.811 -111.683 -905.338 PRESSAVG: 2769600 666.457 74.839 49.2307 74.839 493.737 -6.7805 26.3783 -13.4256 -1128.68 GPRESSAVG: 2769600 660.343 73.0856 43.0238 77.4551 498.345 -16.0893 18.8768 -14.5009 -1127.9 ENERGY: 2769600 6405.1392 12211.5568 4994.9115 267.6114 -113389.7717 1329.8402 3.3065 0.0000 35421.5202 -52755.8859 310.3413 -88177.4061 -52573.5994 310.3639 -12318.5103 108.1124 455260.1815 10.5051 10.2639 SMD 2769700 -21.736 -5.07035 -23.9609 0 -0 114.077 PRESSURE: 2769700 -11562.1 -219.223 -210.76 -219.223 -12087.3 -43.8366 -229.583 -53.3305 -14168.6 GPRESSURE: 2769700 671.671 -89.7203 15.8902 -76.4517 223.288 114.011 -220.142 -3.60324 -1810.51 PRESSAVG: 2769700 702.617 45.3402 193.752 45.3402 546.866 -43.9237 174.98 -53.1578 -1211.6 GPRESSAVG: 2769700 700.864 48.6348 195.086 48.8357 538.078 -28.7708 188.134 -63.1892 -1213.51 ENERGY: 2769700 6316.5231 12276.1517 4960.4077 236.0907 -113259.3624 1206.3534 1.4986 0.0000 35526.3161 -52736.0211 311.2595 -88262.3373 -52546.0461 310.7802 -12606.0233 -305.1837 456378.5881 12.6277 8.4781 SMD 2769800 -21.5446 -4.77991 -24.1587 0 -0 127.748 PRESSURE: 2769800 -11412.2 -105.57 -83.1519 -105.57 -11875.7 -334.105 -101.563 -337.545 -14150.3 GPRESSURE: 2769800 843.048 -224.127 111.675 -109.192 376.24 -281.194 25.4428 -249.949 -1547.63 PRESSAVG: 2769800 824.799 38.2145 77.9241 38.2145 653.055 -47.0884 58.4511 -53.2502 -1370.85 GPRESSAVG: 2769800 822.233 42.5481 78.5077 31.6219 649.189 -57.607 59.2167 -49.9244 -1366.87 ENERGY: 2769800 6436.7315 12304.2216 4985.9155 237.8277 -113033.2551 1040.6635 0.7362 0.0000 35171.0338 -52856.1252 308.1467 -88027.1591 -52673.5800 309.9463 -12479.4213 -109.4469 456617.1517 35.6684 34.8516 SMD 2769900 -21.6896 -4.54911 -24.1313 0 -0 125.778 PRESSURE: 2769900 -11157.1 -10.5426 -196.387 -10.5426 -11147.5 -163.176 -202.618 -170.431 -13507.5 GPRESSURE: 2769900 977.644 -68.4109 31.5783 63.5015 894.441 -52.6487 -275.744 -103.559 -1219.05 PRESSAVG: 2769900 790.586 -8.80513 87.0572 -8.80513 635.752 -12.6575 73.1638 -19.6587 -1363.93 GPRESSAVG: 2769900 787.739 -2.72452 82.9658 -18.6085 637.87 -6.10551 60.9974 -16.6086 -1370.39 ENERGY: 2769900 6456.8995 12135.4757 4948.1254 248.8281 -113352.0550 1365.7323 1.5169 0.0000 35322.8565 -52872.6206 309.4769 -88195.4772 -52686.0484 309.7695 -11937.3504 217.6766 456156.0095 20.8016 18.4065 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2770000 -22.2224 -4.46842 -23.7691 0 -0 100.544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2770000 -10976.9 -104.907 -168.942 -104.907 -10815.7 -430.25 -171.749 -431.061 -13560.6 GPRESSURE: 2770000 1004.8 -73.8554 -105.739 -45.392 715.106 -197.894 -115.53 -305.009 -1533.05 PRESSAVG: 2770000 749.915 7.00443 82.2793 7.00443 613.873 -69.4705 80.8102 -71.306 -1356.45 GPRESSAVG: 2770000 756.622 3.68524 90.4944 17.4649 614.471 -80.5697 88.4233 -55.2623 -1357.47 TIMING: 2770000 CPU: 64439.9, 0.0232718/step Wall: 64439.9, 0.0232718/step, 20.8799 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770000 6360.3261 12236.2864 4969.0423 271.4418 -113466.4522 1439.9293 1.7375 0.0000 35363.4244 -52824.2642 309.8323 -88187.6886 -52640.6400 309.7175 -11784.3948 62.2855 455840.9804 2.4446 4.5397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2770000 WRITING COORDINATES TO DCD FILE AT STEP 2770000 WRITING COORDINATES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART VELOCITIES SMD 2770100 -22.6743 -4.76499 -23.2718 0 -0 65.9211 PRESSURE: 2770100 -11057.9 -338.376 139.509 -338.376 -11591.5 -50.9635 125.479 -58.9744 -13048.1 GPRESSURE: 2770100 868.032 -164.955 -28.8912 -205.742 583.499 -18.5659 172.513 118.213 -1104.71 PRESSAVG: 2770100 854.366 -50.8585 63.5329 -50.8585 519.912 -52.5452 58.1526 -61.4436 -1375.29 GPRESSAVG: 2770100 852.754 -57.0725 52.9994 -52.5719 529.468 -54.1717 49.7984 -72.5115 -1363.86 ENERGY: 2770100 6355.5811 12372.0379 4987.4537 238.6412 -113137.3572 1039.7495 2.8929 0.0000 35218.3855 -52922.6154 308.5616 -88141.0009 -52740.0155 310.3584 -11899.1637 115.6057 455987.1128 -0.3388 6.1217 SMD 2770200 -22.9092 -4.75581 -23.8282 0 -0 104.512 PRESSURE: 2770200 -11083.1 -312.621 -150.019 -312.621 -11400.8 -357.533 -168.905 -366.401 -13715.1 GPRESSURE: 2770200 745.738 -151.33 -190.993 -278.111 552.302 -184.44 194.321 -138.021 -1637.15 PRESSAVG: 2770200 828.88 -121.157 12.7472 -121.157 580.6 14.9596 -7.47774 7.99855 -1409.28 GPRESSAVG: 2770200 830.775 -126.44 16.5961 -115.611 582.838 28.466 2.61161 3.59771 -1415.19 ENERGY: 2770200 6408.1707 12451.9947 4957.9279 239.3187 -113304.1543 1001.4794 2.6004 0.0000 35332.8253 -52909.8371 309.5642 -88242.6624 -52721.1366 310.1275 -12066.3458 -113.0353 455676.8494 0.0666 -0.5269 SMD 2770300 -23.0711 -4.24552 -24.1584 0 -0 127.385 PRESSURE: 2770300 -12015.1 87.1149 50.4922 87.1149 -11827.1 -349.134 33.7554 -359.444 -14456.7 GPRESSURE: 2770300 -76.7921 121.87 58.0197 61.1419 273.401 -292.388 75.2934 -214.906 -1825.59 PRESSAVG: 2770300 824.964 -43.3653 105.418 -43.3653 675.614 -88.87 88.4754 -99.2505 -1482.33 GPRESSAVG: 2770300 824.422 -40.868 99.1707 -42.3638 671.235 -86.3844 83.2031 -100.5 -1480.66 ENERGY: 2770300 6415.6196 12151.0248 4957.9200 254.5195 -113232.3317 946.5258 3.5985 0.0000 35538.3188 -52964.8046 311.3646 -88503.1234 -52780.3617 310.5610 -12766.3081 -542.9929 455777.5845 6.0837 4.9990 SMD 2770400 -23.0229 -3.84898 -23.444 0 -0 77.6806 PRESSURE: 2770400 -11475.2 62.7257 173.76 62.7257 -11685.5 87.9527 164.424 84.3649 -13774.6 GPRESSURE: 2770400 942.969 -85.7711 176.903 77.2994 689.523 13.2115 -20.0668 20.2526 -1276.11 PRESSAVG: 2770400 679.319 -49.4918 63.6849 -49.4918 758.951 -57.1604 51.625 -59.3401 -1419.69 GPRESSAVG: 2770400 690.833 -47.5369 66.3636 -57.2319 760.5 -66.2809 45.3244 -60.2494 -1423.28 ENERGY: 2770400 6312.1839 12262.6699 5010.7143 261.5952 -113222.3231 1039.2453 2.1867 0.0000 35371.5619 -52962.1659 309.9036 -88333.7278 -52768.2258 309.6568 -12311.7482 118.7931 456597.9198 6.1938 9.3507 SMD 2770500 -22.9868 -3.87162 -22.8933 0 -0 39.343 PRESSURE: 2770500 -11661.8 61.6921 -199.893 61.6921 -11945.8 -187.096 -210.438 -192.888 -13404.8 GPRESSURE: 2770500 640.478 121.297 -98.0128 116.04 492.343 -155.856 -142.113 -149.28 -1168.39 PRESSAVG: 2770500 676.484 15.9933 23.3768 15.9933 619.389 -0.170656 14.3499 -3.95095 -1301.18 GPRESSAVG: 2770500 661.9 5.08984 27.7086 28.2194 619.659 1.78486 19.7476 -4.04383 -1300.42 ENERGY: 2770500 6316.1102 12202.8485 4994.7208 242.1107 -113314.6046 1242.2126 2.0340 0.0000 35367.3951 -52947.1727 309.8671 -88314.5678 -52764.2215 309.1125 -12337.4800 -11.8573 456182.1394 -1.7690 -6.2859 SMD 2770600 -23.2186 -4.23669 -23.1701 0 -0 58.5113 PRESSURE: 2770600 -10894.9 -58.6114 91.9705 -58.6114 -11222.6 -70.1526 89.875 -71.662 -12869.8 GPRESSURE: 2770600 1302.64 -90.2448 115.553 -128.266 998.074 1.52441 -77.6665 -26.0637 -778.039 PRESSAVG: 2770600 738.065 -26.8587 80.6371 -26.8587 482.359 98.6608 76.4412 96.1187 -1325.11 GPRESSAVG: 2770600 734.461 -16.0938 80.0887 -26.3486 479.186 99.3904 79.4022 100.451 -1332.17 ENERGY: 2770600 6391.6618 12205.9735 5032.2201 252.7272 -113580.4968 1485.9051 1.6586 0.0000 35368.1630 -52842.1875 309.8738 -88210.3505 -52662.5112 309.9237 -11662.4225 507.5576 456327.6064 -34.8941 -39.5079 SMD 2770700 -23.4352 -4.4133 -23.5571 0 -0 85.3254 PRESSURE: 2770700 -11355.7 300.051 -40.0408 300.051 -11746 -162.918 -55.0735 -152.024 -13766.1 GPRESSURE: 2770700 592.639 66.2507 -27.1275 118.608 446.983 -19.1258 100.933 -11.4694 -1725.68 PRESSAVG: 2770700 724.08 -60.1241 54.2504 -60.1241 609.276 -4.31995 48.0006 -0.73462 -1367.11 GPRESSAVG: 2770700 726.41 -59.3643 62.3712 -65.8482 614.185 3.42852 43.6208 3.26464 -1359.22 ENERGY: 2770700 6377.6565 12290.6550 4998.8587 253.9576 -113355.5390 1219.6461 2.5814 0.0000 35336.6272 -52875.5565 309.5976 -88212.1837 -52695.5671 310.4836 -12289.2745 -228.6862 456169.0205 -11.2528 -6.2096 SMD 2770800 -23.1815 -4.65075 -23.489 0 -0 80.5238 PRESSURE: 2770800 -11166.2 93.7379 -60.0231 93.7379 -11079.2 -153.15 -73.8752 -135.57 -13414.1 GPRESSURE: 2770800 1008.69 -57.6145 -128.521 -17.3326 843.275 99.2436 -109.41 69.778 -1279.73 PRESSAVG: 2770800 716.154 11.2003 29.4171 11.2003 520.092 55.8834 13.4 72.08 -1373.67 GPRESSAVG: 2770800 718.435 15.6567 19.755 3.30463 510.452 47.8725 13.9386 66.0393 -1370.43 ENERGY: 2770800 6466.5357 12178.8021 5010.2453 259.1510 -113365.3027 1383.5174 2.1204 0.0000 35099.9876 -52964.9432 307.5243 -88064.9308 -52782.3589 310.0895 -11886.5102 190.7441 455317.2779 -45.8088 -47.1806 SMD 2770900 -22.9966 -4.5875 -23.5274 0 -0 83.1229 PRESSURE: 2770900 -11376.7 -363.579 -104.451 -363.579 -11890.1 -16.7724 -125.082 -4.00312 -13901.1 GPRESSURE: 2770900 628.903 -312.932 -111.492 -412.165 423.443 68.3189 -153.53 -142.831 -1508.27 PRESSAVG: 2770900 814.191 93.974 111.088 93.974 583.93 3.142 90.5914 18.9133 -1267.93 GPRESSAVG: 2770900 818.086 85.144 117.313 100.235 594.413 2.56786 97.408 28.2379 -1278.44 ENERGY: 2770900 6401.3840 12269.9724 5001.5797 258.4457 -113241.2019 1174.4725 1.2310 0.0000 35165.3064 -52968.8103 308.0965 -88134.1167 -52787.6785 308.8445 -12389.3228 -151.9740 455810.0576 43.3973 44.6879 SMD 2771000 -22.9234 -4.92207 -23.3076 0 -0 67.7807 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2771000 -10796.9 -190.201 254.785 -190.201 -11945.1 -376.928 237.437 -372.469 -13240.7 GPRESSURE: 2771000 1318.37 -163.503 139.781 -77.1457 508.328 -263.367 190.294 -270.721 -1023.01 PRESSAVG: 2771000 801.33 -45.7679 84.963 -45.7679 350.481 -75.9048 64.7889 -67.4846 -1329.56 GPRESSAVG: 2771000 800.444 -39.4787 69.1559 -39.071 347.738 -76.1779 65.196 -74.9097 -1321.93 TIMING: 2771000 CPU: 64463.2, 0.0233566/step Wall: 64463.2, 0.0233566/step, 20.9495 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2771000 6342.9096 12271.6504 4966.1254 238.9662 -113415.6390 1309.3982 1.4597 0.0000 35257.9753 -53027.1542 308.9085 -88285.1295 -52845.8974 309.5144 -11994.2219 267.8973 455806.8606 -59.2503 -57.9148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2771000 WRITING COORDINATES TO DCD FILE AT STEP 2771000 WRITING COORDINATES TO RESTART FILE AT STEP 2771000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2771000 FINISHED WRITING RESTART VELOCITIES SMD 2771100 -23.04 -4.75199 -23.0069 0 -0 46.8211 PRESSURE: 2771100 -11396.8 -19.8928 325.308 -19.8928 -12259.6 -138.947 306.794 -142.883 -14078 GPRESSURE: 2771100 638.179 -147.106 253.889 -40.6261 122.944 -288.135 215.623 -167.147 -1806.56 PRESSAVG: 2771100 836.9 -6.02891 131.273 -6.02891 571.71 -13.4002 112.288 -14.786 -1460.22 GPRESSAVG: 2771100 836.552 -6.89925 139.045 -14.4439 576.474 -14.495 105.578 -9.32776 -1455.84 ENERGY: 2771100 6409.2013 12361.9698 4934.7283 253.4991 -113299.1359 1080.7914 1.0814 0.0000 35298.3162 -52959.5484 309.2619 -88257.8645 -52776.9231 310.0508 -12578.1372 -348.4792 456326.2725 -17.2025 -14.2725 SMD 2771200 -22.8975 -4.62605 -23.2531 0 -0 63.8569 PRESSURE: 2771200 -12278.9 188.628 57.1008 188.628 -11580.5 182.317 36.487 176.299 -13816.6 GPRESSURE: 2771200 389.257 -79.1676 255.375 -62.1229 786.591 94.6281 193.566 144.989 -1379.69 PRESSAVG: 2771200 868.467 64.2517 121.728 64.2517 551.666 -24.6788 100.276 -28.5481 -1367.99 GPRESSAVG: 2771200 866.216 66.5744 115.028 58.7142 547.649 -26.9245 105.451 -33.6732 -1370.62 ENERGY: 2771200 6402.2783 12292.6401 4961.4593 240.7435 -113421.1497 1168.9545 0.6987 0.0000 35357.3370 -52997.0383 309.7790 -88354.3753 -52808.4883 309.7089 -12558.7009 -67.9488 455564.4833 17.3820 14.4144 SMD 2771300 -22.7664 -4.66743 -23.4172 0 -0 75.1909 PRESSURE: 2771300 -11901.4 58.3329 -284.905 58.3329 -11916.9 145.574 -307.015 148.549 -13676.6 GPRESSURE: 2771300 551.748 211.622 3.04332 -52.6842 467.327 158.308 -292.075 183.624 -1386.38 PRESSAVG: 2771300 737.287 73.8416 -80.6467 73.8416 614.005 24.8982 -100.478 26.0053 -1398.08 GPRESSAVG: 2771300 735.957 67.0046 -72.5188 75.0719 609.285 23.2475 -108.415 31.8226 -1403.08 ENERGY: 2771300 6411.5872 12281.5470 4982.3081 251.0220 -113089.4224 1060.5209 0.6285 0.0000 35108.8586 -52992.9499 307.6020 -88101.8086 -52811.7528 309.6102 -12498.2953 -122.4359 455365.4314 -15.5950 -19.2807 SMD 2771400 -23.0337 -4.86821 -23.1526 0 -0 56.7382 PRESSURE: 2771400 -11267.4 156.587 242.489 156.587 -11535.3 -26.8796 225.045 -25.7785 -13452.9 GPRESSURE: 2771400 749.03 78.9813 -87.1362 81.6874 514.865 61.2919 86.6608 46.7689 -1208.81 PRESSAVG: 2771400 756.339 58.5956 18.35 58.5956 513.788 72.4069 -2.5225 72.7378 -1294.05 GPRESSAVG: 2771400 759.324 68.0268 19.2791 62.2621 511.137 67.8655 -1.9115 64.2685 -1295.52 ENERGY: 2771400 6330.9789 12176.6658 5018.8879 242.2912 -113041.6105 1031.5497 0.6942 0.0000 35262.5801 -52977.9627 308.9488 -88240.5428 -52792.0881 308.9332 -12085.2156 18.3630 454886.5873 -7.9738 -8.3517 SMD 2771500 -23.0931 -4.87784 -23.4334 0 -0 76.1788 PRESSURE: 2771500 -10682.7 -105.693 132.902 -105.693 -11613.6 132.048 110.977 130.449 -13870.2 GPRESSURE: 2771500 1049.4 -136.395 70.0241 -121.652 495.517 84.287 -57.3182 -50.4694 -1647.36 PRESSAVG: 2771500 773.448 57.0414 18.2972 57.0414 520.286 -150.78 -3.46163 -152.203 -1273.2 GPRESSAVG: 2771500 769.866 46.1185 10.6987 60.0954 522.132 -140.546 2.93703 -154.986 -1271.85 ENERGY: 2771500 6319.4444 12310.8240 5032.4514 253.0996 -113065.5743 925.0267 0.8205 0.0000 35284.3432 -52939.5644 309.1395 -88223.9076 -52753.3299 308.7164 -12055.5396 -34.1479 455052.6790 6.8444 6.7172 SMD 2771600 -23.4148 -4.91159 -23.508 0 -0 81.2881 PRESSURE: 2771600 -11073 30.2924 70.4732 30.2924 -11409.8 327.433 55.3597 324.827 -13554.7 GPRESSURE: 2771600 1048.99 14.5184 -32.8083 -72.5628 660.403 61.8933 -40.0729 223.689 -1335.87 PRESSAVG: 2771600 737.548 -21.9756 -45.5922 -21.9756 512.535 -95.3647 -66.1851 -95.7248 -1368.52 GPRESSAVG: 2771600 743.576 -17.3875 -39.177 -20.5748 517.246 -91.2162 -69.4088 -97.3295 -1364.33 ENERGY: 2771600 6396.7706 12268.2461 5039.6679 227.0357 -113352.9533 1181.8487 0.5456 0.0000 35307.6941 -52931.1447 309.3441 -88238.8388 -52744.8650 309.6224 -12012.5298 124.5080 454535.4681 -39.4793 -34.5014 SMD 2771700 -23.825 -4.76324 -23.1951 0 -0 59.484 PRESSURE: 2771700 -11387 -24.7102 262.654 -24.7102 -11647.5 134.908 242.754 140.714 -13535.9 GPRESSURE: 2771700 650.688 -162.515 175.849 -38.4218 473.149 -30.0381 73.3799 16.3719 -1475.72 PRESSAVG: 2771700 809.992 -55.7189 7.67276 -55.7189 663.119 21.6894 -8.73895 21.6539 -1342.1 GPRESSAVG: 2771700 805.434 -55.8838 11.1859 -55.2767 664.965 23.0817 -12.2811 28.3792 -1344.1 ENERGY: 2771700 6277.9961 12357.8191 4973.1190 247.6268 -113143.0470 1037.7432 1.2504 0.0000 35309.0931 -52938.3993 309.3563 -88247.4924 -52754.6636 308.9562 -12190.1519 -117.2928 455778.8388 43.6691 42.1005 SMD 2771800 -23.4254 -4.47816 -23.355 0 -0 70.5225 PRESSURE: 2771800 -12103.5 -23.3358 136.877 -23.3358 -11523.7 90.643 122.963 95.2908 -13342.8 GPRESSURE: 2771800 463.434 25.003 97.3492 -197.599 844.729 9.60311 -55.9033 66.3561 -1161.52 PRESSAVG: 2771800 691.047 -28.8173 -55.7335 -28.8173 546.13 -1.67307 -74.9008 4.31174 -1278.45 GPRESSAVG: 2771800 704.841 -20.3552 -60.7154 -39.6655 541.877 -0.752559 -67.2201 0.297607 -1273.26 ENERGY: 2771800 6306.0668 12443.1608 4978.9150 257.4474 -113197.9700 1200.4843 1.1865 0.0000 35030.4924 -52980.2167 306.9154 -88010.7091 -52795.5061 308.9148 -12323.3217 48.8813 454849.1458 -13.7588 -8.8467 SMD 2771900 -23.277 -4.41465 -23.414 0 -0 74.5481 PRESSURE: 2771900 -11535.1 167.333 -157.152 167.333 -11648 -493.308 -161.416 -487.688 -13385.5 GPRESSURE: 2771900 936.043 41.3225 28.346 105.873 705.305 -193.075 177.221 -32.1718 -1147.63 PRESSAVG: 2771900 857.773 -12.1931 12.0714 -12.1931 392.475 -2.71013 1.44753 4.86714 -1155.25 GPRESSAVG: 2771900 848.722 -15.4509 15.1275 -2.51657 393.173 -3.50423 7.02952 16.9604 -1158.74 ENERGY: 2771900 6295.1469 12471.1015 5044.1151 276.3422 -113066.4867 1007.7140 0.9097 0.0000 35085.3701 -52885.7873 307.3962 -87971.1574 -52691.8689 308.7893 -12189.5493 164.5741 455054.3103 31.6668 27.7187 SMD 2772000 -23.654 -4.62301 -23.4881 0 -0 79.6275 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2772000 -11958.3 357.901 -110.416 357.901 -11939.8 -383.11 -111.207 -381.013 -13184 GPRESSURE: 2772000 501.734 127.601 81.6125 263.848 383.104 -198.689 69.0338 -7.45228 -1062.27 PRESSAVG: 2772000 712.486 60.9727 -47.9199 60.9727 503.604 -128.354 -48.5602 -127.955 -1199.1 GPRESSAVG: 2772000 707.433 65.8842 -49.2886 55.5638 500.252 -133.987 -52.5772 -127.771 -1195.88 TIMING: 2772000 CPU: 64486.5, 0.0232223/step Wall: 64486.5, 0.0232223/step, 20.8227 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2772000 6327.5611 12257.5946 5004.2052 238.0413 -112999.0272 1077.9273 0.6640 0.0000 35224.5808 -52868.4530 308.6159 -88093.0338 -52684.8167 308.9541 -12360.6978 -59.1455 455060.8469 5.6644 3.9355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2772000 WRITING COORDINATES TO DCD FILE AT STEP 2772000 WRITING COORDINATES TO RESTART FILE AT STEP 2772000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2772000 FINISHED WRITING RESTART VELOCITIES SMD 2772100 -23.8531 -4.96721 -23.8558 0 -0 105.108 PRESSURE: 2772100 -11655.1 306.717 -203.194 306.717 -12062.9 -196.697 -207.163 -187.149 -13654.2 GPRESSURE: 2772100 652.592 113.31 -257.328 96.1696 670.278 -107.846 -213.724 -44.6915 -1418.91 PRESSAVG: 2772100 773.366 72.8985 -28.7805 72.8985 336.413 60.6079 -32.6783 68.78 -1141.84 GPRESSAVG: 2772100 769.013 69.1235 -27.3963 86.1235 344.533 56.7821 -30.3171 53.9229 -1154.49 ENERGY: 2772100 6373.1829 12369.0557 5028.8778 241.0136 -113244.5785 1002.5747 0.4587 0.0000 35381.3747 -52848.0403 309.9896 -88229.4150 -52665.5969 310.0388 -12457.3993 -32.0140 455023.4143 -10.6860 -13.6482 SMD 2772200 -23.4681 -4.48138 -23.9514 0 -0 111.679 PRESSURE: 2772200 -11778.2 13.7984 103.45 13.7984 -12004.4 60.1959 99.5974 66.4268 -13864.2 GPRESSURE: 2772200 673.052 72.3287 81.956 -84.3222 192.089 358.882 -60.1058 380.008 -1729.72 PRESSAVG: 2772200 787.561 -1.78622 -103.466 -1.78622 489.019 44.597 -109.702 51.8738 -1292.17 GPRESSAVG: 2772200 783.029 -11.0721 -103.656 -8.46818 491.434 55.5602 -108.081 52.8553 -1290.13 ENERGY: 2772200 6333.8557 12248.1602 5030.1157 244.0332 -113142.9134 1026.6595 1.2156 0.0000 35381.5882 -52877.2852 309.9915 -88258.8735 -52692.8651 309.7813 -12548.9060 -288.1932 455653.7594 -5.1966 -5.2220 LDB: ============= START OF LOAD BALANCING ============== 64535.4 LDB: ============== END OF LOAD BALANCING =============== 64535.4 SMD 2772300 -22.5647 -4.24567 -23.5933 0 -0 86.7312 PRESSURE: 2772300 -10958.8 89.051 -274.689 89.051 -11688.3 43.6679 -284.071 42.2486 -12982.7 GPRESSURE: 2772300 1095.92 19.5181 -124.32 163.471 41.1055 41.2288 -71.4785 168.525 -993.581 PRESSAVG: 2772300 710.699 -6.68501 -50.089 -6.68501 498.605 142.36 -55.7767 143.173 -1272.35 GPRESSAVG: 2772300 714.574 -6.53436 -52.6493 -1.08989 485.944 132.817 -60.1472 160.751 -1270.38 ENERGY: 2772300 6224.3845 12185.9620 5048.7431 252.2596 -113252.3777 1101.0641 1.1185 0.0000 35509.6963 -52929.1497 311.1139 -88438.8460 -52731.9645 309.7188 -11876.5925 47.8155 456065.4624 -21.0139 -23.2860 LDB: ============= START OF LOAD BALANCING ============== 64537.7 LDB: TIME 64537.7 LOAD: AVG 1.54722 MAX 1.60183 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26376 LDB: TIME 64537.7 LOAD: AVG 1.54722 MAX 1.60183 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26376 LDB: ============== END OF LOAD BALANCING =============== 64537.7 SMD 2772400 -22.1777 -3.95186 -23.3153 0 -0 67.3442 PRESSURE: 2772400 -11434 -75.3761 -68.7765 -75.3761 -11333.6 -134.3 -75.8939 -137.198 -12721.7 GPRESSURE: 2772400 683.797 -225.636 33.919 -299.446 521.185 224.897 79.8453 96.9143 -1086.16 PRESSAVG: 2772400 626.115 -7.14004 -164.14 -7.14004 507.325 93.0033 -174.693 93.533 -1116.22 GPRESSAVG: 2772400 627.454 -11.8275 -162.379 -14.6133 516.141 101.964 -176.051 83.228 -1125.01 ENERGY: 2772400 6439.3862 12311.2567 5013.8340 253.2558 -113350.7696 1202.4663 1.5910 0.0000 35212.6243 -52916.3553 308.5111 -88128.9796 -52733.9520 309.9530 -11829.7380 39.6058 456152.8510 5.7402 6.1960 SMD 2772500 -22.0472 -4.33001 -22.9703 0 -0 43.3072 PRESSURE: 2772500 -11225.2 -139.687 -425.066 -139.687 -11442 -63.8363 -436.023 -62.0262 -13051.2 GPRESSURE: 2772500 921.316 -197.755 -218.752 -94.3813 603.39 26.6577 -206.612 104.688 -1093.95 PRESSAVG: 2772500 810.822 -131.587 -111.557 -131.587 486.029 32.9534 -123.138 30.1993 -1314.98 GPRESSAVG: 2772500 817.382 -125.998 -107.176 -123.851 485.565 36.4637 -123.386 18.0448 -1302.19 ENERGY: 2772500 6376.4262 12206.6757 5012.9094 242.1551 -113382.0543 1187.7005 0.9099 0.0000 35369.4969 -52985.7806 309.8855 -88355.2776 -52802.3855 309.2020 -11906.1545 143.5867 455750.0285 -6.0419 0.2524 SMD 2772600 -22.5559 -4.99868 -23.4539 0 -0 76.8355 PRESSURE: 2772600 -11423.7 29.0578 102.149 29.0578 -11936.4 75.3761 88.5165 72.7849 -13316.1 GPRESSURE: 2772600 597.148 85.0491 153.345 -147.949 313.862 32.2327 241.064 -57.4711 -1153.28 PRESSAVG: 2772600 779.334 -126.533 -75.4979 -126.533 455.304 17.2156 -86.3468 18.6275 -1230.97 GPRESSAVG: 2772600 774.107 -121.773 -80.1422 -127.364 452.459 -0.18984 -86.3321 19.9852 -1220.98 ENERGY: 2772600 6340.0784 12194.6465 5001.5894 238.7709 -113175.6847 1084.9462 0.4499 0.0000 35393.7971 -52921.4064 310.0984 -88315.2035 -52731.5807 309.7108 -12225.4025 -80.7576 456030.8092 1.2229 1.8607 SMD 2772700 -23.4259 -5.38923 -23.2536 0 -0 62.8476 PRESSURE: 2772700 -11965.7 -4.4528 -243.107 -4.45281 -12485 189.215 -246.015 179.138 -13868.6 GPRESSURE: 2772700 331.868 92.6148 -291.914 155.957 -8.4795 139.912 -277.328 273.169 -1586.06 PRESSAVG: 2772700 823.641 -29.9519 -0.0218137 -29.9519 421.677 78.3874 -10.7526 73.7505 -1258.76 GPRESSAVG: 2772700 827.861 -32.9148 -2.76611 -31.2784 420.897 82.4205 -20.7778 84.3873 -1264.08 ENERGY: 2772700 6374.1031 12243.4207 5114.2804 253.8638 -112922.1174 840.8493 0.6497 0.0000 35206.7439 -52888.2065 308.4596 -88094.9504 -52702.4163 309.2375 -12773.0907 -420.8904 457056.0801 -4.4804 -5.1073 SMD 2772800 -23.6937 -5.15236 -23.2834 0 -0 64.8483 PRESSURE: 2772800 -10828.7 -30.6034 101.235 -30.6034 -11523.5 113.75 91.5401 107.777 -12949.3 GPRESSURE: 2772800 1494.02 55.0154 258.054 86.49 1060.01 230.018 28.5571 52.4076 -444.344 PRESSAVG: 2772800 927.476 -32.313 -8.16167 -32.313 388.135 50.2275 -14.0418 44.4619 -1314.82 GPRESSAVG: 2772800 920.78 -26.5765 -10.2481 -36.7955 396.068 57.8726 -13.7446 47.7268 -1320.24 ENERGY: 2772800 6408.1236 12120.6525 5029.2195 228.0830 -113444.4652 1522.4189 0.6605 0.0000 35192.5728 -52942.7344 308.3354 -88135.3072 -52762.1817 308.4306 -11767.1522 703.2292 454405.2084 0.2649 -1.1316 SMD 2772900 -23.0178 -5.1547 -23.4276 0 -0 74.7994 PRESSURE: 2772900 -11718.1 299.34 116.962 299.34 -12215.8 266.112 115.246 259.08 -14130 GPRESSURE: 2772900 454.107 110.802 -9.29131 -65.2248 -11.4864 279.961 248.316 188.986 -1760.37 PRESSAVG: 2772900 861.324 -44.5916 35.0897 -44.5916 436.124 39.2002 30.8526 31.4177 -1310.49 GPRESSAVG: 2772900 861.958 -50.2996 32.2167 -49.5043 423.237 45.9451 37.8313 24.6768 -1314.38 ENERGY: 2772900 6367.1038 12251.1591 5040.6760 247.9290 -113174.6934 978.5882 0.7747 0.0000 35293.4348 -52995.0277 309.2191 -88288.4626 -52805.3616 308.7337 -12687.9828 -439.2511 455758.3283 -4.3458 -9.7266 SMD 2773000 -22.3434 -4.94299 -22.9138 0 -0 39.032 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2773000 -10746.2 241.53 332.235 241.53 -11739.1 514.123 330.217 502.685 -13540.2 GPRESSURE: 2773000 1298.26 -78.7744 89.7041 34.5029 807.035 493.665 204.122 497.112 -1298.12 PRESSAVG: 2773000 976.972 -10.4135 24.6512 -10.4135 445.015 -61.5436 24.671 -67.4673 -1388.91 GPRESSAVG: 2773000 979.475 -19.3704 29.4929 -5.27694 443.641 -74.4833 25.6264 -69.134 -1381.74 TIMING: 2773000 CPU: 64509.6, 0.0231619/step Wall: 64509.6, 0.0231619/step, 20.7621 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2773000 6386.2376 12216.3399 5014.5074 246.8800 -113426.5857 1240.6021 0.8788 0.0000 35377.0414 -52944.0984 309.9516 -88321.1399 -52761.7697 309.6500 -12008.4868 269.0601 454281.4804 11.0254 13.7918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2773000 WRITING COORDINATES TO DCD FILE AT STEP 2773000 WRITING COORDINATES TO RESTART FILE AT STEP 2773000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2773000 FINISHED WRITING RESTART VELOCITIES SMD 2773100 -22.3858 -4.86947 -22.7275 0 -0 26.0194 PRESSURE: 2773100 -10885.3 577.117 197.324 577.117 -11962.6 307.177 197.157 295.885 -13458.9 GPRESSURE: 2773100 971.228 231.819 10.0779 266.427 314.586 243.999 -29.459 100.784 -1529.89 PRESSAVG: 2773100 962.678 -10.2668 86.8825 -10.2668 413.35 115.757 87.6127 107.397 -1425.8 GPRESSAVG: 2773100 959.193 -0.523784 72.9028 -16.5317 420.091 121.709 92.4098 103.312 -1428.92 ENERGY: 2773100 6470.3991 12271.7476 4998.1394 244.7141 -113275.7251 1190.3795 1.2530 0.0000 35159.2087 -52939.8837 308.0431 -88099.0924 -52760.4104 309.5741 -12102.2823 -81.3603 455635.5247 -16.5899 -16.5458 SMD 2773200 -22.7496 -5.02226 -23.0676 0 -0 49.5805 PRESSURE: 2773200 -10819.7 420.649 -41.3551 420.649 -11586.8 286.943 -52.9075 275.64 -13162.8 GPRESSURE: 2773200 1018.25 59.9433 -136.881 -37.5439 633.978 152.929 -127.355 119.959 -1131.57 PRESSAVG: 2773200 821.154 74.4073 74.5657 74.4073 478.325 173.553 72.1373 162.009 -1351.73 GPRESSAVG: 2773200 826.385 77.6385 95.3772 76.5615 472.898 175.123 64.4348 155.648 -1359.99 ENERGY: 2773200 6400.5480 12199.5253 5029.3082 253.8817 -113468.9760 1208.3157 0.9913 0.0000 35377.7143 -52998.6914 309.9575 -88376.4058 -52812.4501 310.0300 -11856.4625 173.5525 455256.8699 -17.4165 -20.2365 SMD 2773300 -22.9023 -5.05192 -22.9477 0 -0 41.1769 PRESSURE: 2773300 -12157.7 178.084 202.984 178.084 -11997.4 227.232 191.789 215.942 -14195.3 GPRESSURE: 2773300 147.511 183.717 139.061 73.7071 147.401 201.441 96.9123 291.98 -1824.53 PRESSAVG: 2773300 804.307 -7.99972 107.169 -7.99972 550.303 145.56 96.1534 135.983 -1279.33 GPRESSAVG: 2773300 795.366 -6.82012 105.791 -4.86798 549.336 139.449 103.003 151.368 -1263.21 ENERGY: 2773300 6443.4960 12255.3104 5011.4552 240.1213 -113183.6625 990.8395 1.4922 0.0000 35155.3869 -53085.5611 308.0096 -88240.9480 -52896.4929 309.4254 -12783.4559 -509.8730 455491.7405 25.0937 27.1637 SMD 2773400 -22.4515 -4.9577 -22.9413 0 -0 40.667 PRESSURE: 2773400 -10778.5 247.696 261.45 247.696 -10526.5 191.96 243.886 189.431 -12787.4 GPRESSURE: 2773400 1404.32 203.892 179.576 147.758 1373.3 94.7013 232.224 110.352 -553.293 PRESSAVG: 2773400 774.302 -2.20641 80.4041 -2.20641 500.027 103.159 66.6774 97.0867 -1304.44 GPRESSAVG: 2773400 782.798 -12.3648 72.1697 11.1339 495.418 97.0893 64.3647 94.0091 -1306.86 ENERGY: 2773400 6284.8932 12328.4599 5028.6517 268.4828 -113694.5060 1360.9131 0.8654 0.0000 35271.4508 -53150.7892 309.0265 -88422.2400 -52959.2796 308.8662 -11364.1081 741.4426 454358.7283 -10.0362 -9.5476 SMD 2773500 -22.6221 -5.1396 -23.0696 0 -0 49.511 PRESSURE: 2773500 -10691.8 -149.75 -285.779 -149.75 -11594 -182.842 -296.208 -192.844 -12553 GPRESSURE: 2773500 1149.41 -181.328 -132.653 -233.52 285.225 -147.491 -217.324 -117.786 -681.524 PRESSAVG: 2773500 757.023 14.0723 73.1633 14.0723 436.832 89.9113 62.8834 82.7105 -1321.8 GPRESSAVG: 2773500 760.434 19.9657 74.8131 -1.74617 445.353 89.9516 63.9077 84.9573 -1328.76 ENERGY: 2773500 6326.1594 12183.2461 5079.4636 264.9512 -113271.3011 1096.3578 0.8633 0.0000 35189.9395 -53130.3202 308.3124 -88320.2598 -52940.1263 308.4556 -11612.9300 251.0365 455195.1886 -42.6497 -40.9899 SMD 2773600 -22.578 -5.31593 -23.5246 0 -0 81.0542 PRESSURE: 2773600 -11705.2 -55.8384 230.222 -55.8384 -11716.7 145.51 210.271 137.112 -13441 GPRESSURE: 2773600 569.673 24.1695 327.214 55.0475 90.5101 210.808 259.407 102.754 -1404.32 PRESSAVG: 2773600 793.584 34.3002 44.3072 34.3002 496.581 39.9431 28.3794 30.5447 -1244.94 GPRESSAVG: 2773600 793.873 38.4681 53.1811 29.959 501.277 39.5432 28.1331 29.9914 -1235.68 ENERGY: 2773600 6461.2613 12198.9144 5018.8800 246.4469 -113174.7673 915.9891 1.5587 0.0000 35201.7928 -53129.9242 308.4162 -88331.7170 -52947.6028 308.4242 -12287.6410 -248.0467 454976.9902 15.0761 19.8227 SMD 2773700 -22.4837 -5.34904 -23.1987 0 -0 58.3381 PRESSURE: 2773700 -11654.7 -144.231 91.7492 -144.231 -11553.4 -126.012 79.7072 -126.711 -12705.1 GPRESSURE: 2773700 545.136 81.3178 108.551 14.753 646.538 -107.52 139.919 -269.391 -644.374 PRESSAVG: 2773700 772.753 5.8641 90.3893 5.8641 475.227 0.873206 74.333 -3.87137 -1195.91 GPRESSAVG: 2773700 769.796 3.68551 84.0154 14.6279 478.981 12.3778 70.3646 -4.5249 -1199.67 ENERGY: 2773700 6304.4445 12236.3140 5000.9877 264.2388 -113568.6648 1320.5553 0.8176 0.0000 35311.0790 -53130.2279 309.3737 -88441.3069 -52940.7005 308.9259 -11971.0682 182.4331 455517.9444 17.3570 16.3687 SMD 2773800 -22.4542 -5.02523 -23.1807 0 -0 57.0206 PRESSURE: 2773800 -11690 -194.016 -150.007 -194.016 -12110.9 155.972 -149.31 164.293 -13838.5 GPRESSURE: 2773800 389.042 -32.1414 -192.653 175.172 149.704 117.773 -83.9413 -86.3188 -1678.75 PRESSAVG: 2773800 741.836 -58.3835 151.126 -58.3835 523.141 79.1912 145.997 81.1731 -1325.26 GPRESSAVG: 2773800 742.449 -56.6459 146.297 -49.0645 517.161 84.3501 153.165 70.9445 -1325.88 ENERGY: 2773800 6405.2087 12235.3093 5016.6477 251.2715 -113368.9347 1148.4825 1.3792 0.0000 35176.7904 -53133.8455 308.1972 -88310.6358 -52950.4359 308.8553 -12546.4842 -379.9999 456080.0101 -20.0939 -22.0905 SMD 2773900 -22.5282 -4.85717 -23.1146 0 -0 52.3594 PRESSURE: 2773900 -11371.4 31.6079 311.42 31.6079 -11948.4 -77.708 301.007 -86.112 -13306.5 GPRESSURE: 2773900 745.674 229.832 240.659 20.8172 581.681 -115.796 108.535 -17.0966 -1098.4 PRESSAVG: 2773900 723.456 -10.7055 145.361 -10.7055 532.213 93.9356 137.637 93.6478 -1311.35 GPRESSAVG: 2773900 720.818 -2.66456 153.48 -25.1427 544.595 85.1214 128.721 104.536 -1312.22 ENERGY: 2773900 6360.4628 12287.2260 4992.3762 268.4733 -113325.6187 1140.6466 1.1641 0.0000 35167.9942 -53107.2755 308.1201 -88275.2698 -52921.4787 308.9375 -12208.7641 76.3168 455113.1761 -18.5601 -15.6033 SMD 2774000 -22.7386 -4.94151 -23.2518 0 -0 61.8202 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2774000 -12347.7 -86.415 530.351 -86.415 -12427.7 271.983 528.481 261.023 -14702.7 GPRESSURE: 2774000 224.942 124.499 494.762 73.2066 -95.1702 184.752 411.245 322.468 -2260.08 PRESSAVG: 2774000 607.755 -88.2704 273.929 -88.2704 568.5 100.407 264.166 87.2144 -1068.38 GPRESSAVG: 2774000 611.779 -110.53 259.542 -80.6849 556.922 104.421 262.916 82.3697 -1073.04 TIMING: 2774000 CPU: 64532.7, 0.0231099/step Wall: 64532.7, 0.0231099/step, 20.709 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2774000 6465.0538 12208.8736 4980.5128 267.3207 -113111.4935 999.8596 0.5436 0.0000 35017.7584 -53171.5710 306.8038 -88189.3294 -52984.4889 309.4659 -13159.3300 -710.1021 455881.2291 35.9572 31.8860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2774000 WRITING COORDINATES TO DCD FILE AT STEP 2774000 WRITING COORDINATES TO RESTART FILE AT STEP 2774000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2774000 FINISHED WRITING RESTART VELOCITIES SMD 2774100 -22.9097 -5.01506 -23.7162 0 -0 94.0215 PRESSURE: 2774100 -11064 -195.636 179.069 -195.636 -11934.1 -150.129 168.189 -160.461 -13362.1 GPRESSURE: 2774100 1237.75 -195.044 303.154 271.231 592.815 -165.909 241.805 -93.8618 -1134.54 PRESSAVG: 2774100 717.644 -55.6424 162.486 -55.6424 491.24 89.634 155.277 79.4906 -1160.03 GPRESSAVG: 2774100 715.8 -45.9657 170.227 -62.4453 494.274 87.4735 160.714 90.9847 -1166.44 ENERGY: 2774100 6376.4067 12250.9618 5054.0477 248.4406 -113555.8322 1274.7964 0.9370 0.0000 35160.8954 -53189.3466 308.0579 -88350.2420 -52997.2423 308.6454 -12120.0873 232.0075 454605.0668 16.2852 14.5434 SMD 2774200 -22.8003 -4.90888 -23.4734 0 -0 77.0802 PRESSURE: 2774200 -11547.7 229.782 126.343 229.782 -11015.3 375.35 110.87 373.651 -12840.1 GPRESSURE: 2774200 633.367 175.248 -57.781 74.6355 899.615 358.606 77.665 305.923 -928.688 PRESSAVG: 2774200 634.993 -5.6679 226.941 -5.6679 596.569 211.319 215.066 200.314 -1237.83 GPRESSAVG: 2774200 636.667 -7.90073 233.215 -4.38065 582.103 209.316 213.675 193.479 -1234.26 ENERGY: 2774200 6472.5666 12241.5057 4967.9026 237.3580 -113470.7082 1230.8203 1.2075 0.0000 35087.8580 -53231.4894 307.4180 -88319.3475 -53048.6449 309.1339 -11801.0446 201.4311 455276.5442 -2.0903 -5.1630 SMD 2774300 -23.1991 -4.69288 -23.313 0 -0 65.8676 PRESSURE: 2774300 -11812.2 152.963 209.22 152.963 -11764.6 319.513 209.117 331.61 -12900 GPRESSURE: 2774300 282.794 74.7756 258.471 183.414 120.844 272.481 185.696 328.531 -1217.14 PRESSAVG: 2774300 591.419 72.3241 183.753 72.3241 578.231 75.3828 175.023 84.0817 -1249.15 GPRESSAVG: 2774300 597.318 73.1471 182.87 73.077 587.657 74.7738 184.171 86.4159 -1251.31 ENERGY: 2774300 6427.2782 12177.3344 4958.7863 268.3789 -113301.2924 1209.2007 0.6688 0.0000 35018.1963 -53241.4489 306.8077 -88259.6452 -53058.4266 307.6375 -12158.9087 -271.1683 456030.0897 -26.4990 -22.1107 SMD 2774400 -23.3389 -5.00388 -23.6384 0 -0 88.4067 PRESSURE: 2774400 -11347.3 -148.168 88.5304 -148.168 -10929.5 392.256 88.7922 399.623 -13163.4 GPRESSURE: 2774400 897.042 -45.7343 203.842 -106.043 939.428 337.556 271.459 415.121 -1200.31 PRESSAVG: 2774400 734.613 -24.6236 149.842 -24.6236 639.224 151.871 150.733 160.956 -1413.81 GPRESSAVG: 2774400 729.545 -11.9417 154.114 -29.8762 644.356 158.786 146.965 143.191 -1404.99 ENERGY: 2774400 6526.9760 12161.3684 4980.8862 252.2929 -113765.3430 1359.6448 1.0484 0.0000 35242.7590 -53240.3673 308.7751 -88483.1263 -53056.1559 308.7215 -11813.4074 212.0521 454565.9774 -13.3257 -10.3635 SMD 2774500 -23.6209 -4.56026 -23.7738 0 -0 97.7436 PRESSURE: 2774500 -11582.5 409.612 301.09 409.612 -10622.5 160.913 309.358 156.413 -13554.2 GPRESSURE: 2774500 913.891 128.609 226.069 256.773 1146.9 -39.1113 269.878 166.135 -1432.15 PRESSAVG: 2774500 752.26 -27.1226 147.736 -27.1226 575.819 171.928 151.619 174.427 -1301.33 GPRESSAVG: 2774500 756.825 -37.5864 138.219 -17.1178 579.332 165.875 153.688 181.456 -1295.97 ENERGY: 2774500 6442.5902 12271.0683 5011.3664 233.0729 -113479.9342 1209.6079 1.4720 0.0000 35177.4940 -53133.2623 308.2033 -88310.7564 -52945.3268 309.1500 -11919.6945 209.5483 455486.5067 8.9180 13.3947 SMD 2774600 -23.6895 -4.96101 -23.4864 0 -0 77.7049 PRESSURE: 2774600 -12125.5 79.4165 653.399 79.4165 -11901.1 3.00638 668.11 -3.36779 -13351.8 GPRESSURE: 2774600 614.582 155.093 275.366 -38.2012 328.395 -95.6518 608.502 91.7824 -1077.14 PRESSAVG: 2774600 777.458 29.4596 145.788 29.4596 571.401 100.268 157.394 95.6782 -1359.11 GPRESSAVG: 2774600 777.915 31.1377 140.008 31.2853 571.278 100.803 149.998 96.5056 -1362.78 ENERGY: 2774600 6333.6481 12221.6093 4984.7714 248.6913 -113549.8409 1237.2250 1.4162 0.0000 35439.2043 -53083.2754 310.4963 -88522.4797 -52894.0849 309.5990 -12459.4863 -44.7201 456195.0422 -3.4159 -4.5290 SMD 2774700 -23.0837 -5.03391 -22.7311 0 -0 25.1573 PRESSURE: 2774700 -12528.3 20.6758 155.803 20.6758 -12021.9 204.307 177.087 194.865 -13927.1 GPRESSURE: 2774700 337.03 177.259 -27.8895 70.6857 448.364 51.1389 -102.647 193.595 -1551.55 PRESSAVG: 2774700 615.321 -40.3156 105.814 -40.3156 669.028 47.2155 119.452 37.9367 -1253.07 GPRESSAVG: 2774700 608.549 -42.5656 107.317 -35.5295 678.024 40.0762 125.392 45.6879 -1262.07 ENERGY: 2774700 6491.9723 12300.0844 4997.0368 240.7681 -113571.5014 1203.0993 1.6511 0.0000 35237.6832 -53099.2062 308.7307 -88336.8895 -52904.9643 309.4904 -12825.7290 -255.3850 455107.2575 10.4269 8.1684 SMD 2774800 -22.1632 -4.53594 -22.799 0 -0 29.8047 PRESSURE: 2774800 -11968.7 -262.713 112.178 -262.713 -11451.6 285.679 116.354 287.933 -13611.6 GPRESSURE: 2774800 824.161 -91.9659 28.363 -54.9512 754.325 182.593 44.5528 144.95 -1242.97 PRESSAVG: 2774800 629.317 -53.3957 115.556 -53.3957 689.144 79.1337 131.327 75.0612 -1382.87 GPRESSAVG: 2774800 626.038 -47.5848 128.815 -54.886 670.443 77.8803 129.206 78.4196 -1376.82 ENERGY: 2774800 6413.6574 12251.1801 5069.5572 232.9886 -113367.9741 1077.3712 0.4667 0.0000 35250.2411 -53072.5119 308.8407 -88322.7530 -52886.2337 309.9759 -12343.9369 111.8372 454524.8071 -21.4702 -26.7791 SMD 2774900 -21.639 -5.10309 -23.373 0 -0 69.6187 PRESSURE: 2774900 -12130.1 133.62 114.794 133.62 -11369 217.261 119.242 214.889 -13846.7 GPRESSURE: 2774900 296.149 191.996 240.445 198.366 253.529 26.5812 102.23 31.9528 -1672.14 PRESSAVG: 2774900 664.503 74.7849 28.7154 74.7849 684.866 133.522 32.7494 134.496 -1335.38 GPRESSAVG: 2774900 665.03 66.8452 21.4941 64.0671 679.954 134.388 36.0817 127.667 -1338.2 ENERGY: 2774900 6477.3699 12160.0241 5026.2547 233.3263 -113293.0208 1053.2940 0.1398 0.0000 35193.4598 -53149.1523 308.3432 -88342.6121 -52961.1278 309.0737 -12448.5841 -374.1543 455392.5798 4.6627 2.2616 SMD 2775000 -22.0159 -5.59961 -23.2387 0 -0 60.2164 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2775000 -10620 -41.8669 201.534 -41.8669 -11170.9 365.882 204.142 359.977 -13090.4 GPRESSURE: 2775000 1228.62 138.544 108.497 68.0209 785.309 349.588 74.7773 86.0728 -1092.65 PRESSAVG: 2775000 747.621 33.5206 -41.5182 33.5206 664.456 138.105 -43.512 129.921 -1423.17 GPRESSAVG: 2775000 733.981 27.3958 -45.6644 39.6637 670.33 143.902 -43.2846 136.05 -1417.8 TIMING: 2775000 CPU: 64556, 0.0232273/step Wall: 64556, 0.0232273/step, 20.8078 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2775000 6386.6147 12086.3256 5040.2700 248.2118 -113302.7609 1157.0103 0.1819 0.0000 35262.9210 -53121.2258 308.9518 -88384.1467 -52933.7018 309.1471 -11627.1210 307.0925 454908.6510 -3.6989 -4.4951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2775000 WRITING COORDINATES TO DCD FILE AT STEP 2775000 WRITING COORDINATES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART VELOCITIES SMD 2775100 -21.7896 -5.15889 -22.8968 0 -0 36.3938 PRESSURE: 2775100 -11552.9 -62.6222 -14.4133 -62.6222 -11526.1 561.928 -15.4892 560.42 -13369.8 GPRESSURE: 2775100 524.579 -94.9516 52.5593 -200.795 198.302 359.728 24.675 266.401 -1480.42 PRESSAVG: 2775100 649.827 -20.2123 41.5979 -20.2123 609.103 153.243 40.1637 146.826 -1342.69 GPRESSAVG: 2775100 660.572 -9.42306 52.5458 -17.017 613.744 150.087 39.2646 146.992 -1345.96 ENERGY: 2775100 6422.8213 12206.7415 5015.7470 242.8410 -113228.2802 1075.7046 0.5610 0.0000 35150.3062 -53113.5576 307.9651 -88263.8638 -52931.8135 308.7301 -12149.5912 -252.5128 455748.0114 -27.9197 -23.8799 SMD 2775200 -21.6951 -5.116 -22.7565 0 -0 26.5765 PRESSURE: 2775200 -10680.5 -8.23982 -51.0731 -8.23982 -10983.9 365.852 -52.5208 361.073 -13659 GPRESSURE: 2775200 985.406 172.855 5.9001 -146.628 856.61 109.142 -50.4979 212.357 -1439.26 PRESSAVG: 2775200 793.484 -86.0622 11.3493 -86.0622 574.614 131.853 7.86407 130.014 -1379.92 GPRESSAVG: 2775200 800.599 -88.216 10.3388 -89.1127 573.78 128.659 10.2032 124.158 -1375.84 ENERGY: 2775200 6367.3776 12087.4039 5028.6353 251.4543 -113197.5982 1008.7136 0.5133 0.0000 35385.1221 -53068.3781 310.0224 -88453.5003 -52883.2552 308.6779 -11774.4925 134.2521 453755.9554 -3.9399 -0.4884 SMD 2775300 -22.2574 -4.85278 -22.7501 0 -0 26.0617 PRESSURE: 2775300 -11233.4 -159.692 -277.636 -159.692 -11614.2 -22.9417 -266.441 -29.6225 -13470 GPRESSURE: 2775300 604.115 -64.5725 -296.168 -114.823 445.179 -68.7311 -174.975 -136.744 -1460.43 PRESSAVG: 2775300 845.439 -65.9538 26.9077 -65.9538 554.771 103.765 33.4263 96.3158 -1359.99 GPRESSAVG: 2775300 849.551 -63.1498 19.2618 -67.6014 552.092 111.589 32.6083 97.8532 -1366.75 ENERGY: 2775300 6340.3782 12216.7024 5038.9471 243.9055 -113119.7784 940.0442 0.7373 0.0000 35217.3220 -53121.7418 308.5523 -88339.0638 -52929.3590 309.0364 -12105.8428 -137.0445 454365.7833 13.4077 11.6294 SMD 2775400 -22.8887 -4.65029 -23.2758 0 -0 62.5179 PRESSURE: 2775400 -11024.5 -297.989 -86.419 -297.989 -11726.5 -77.4023 -72.6047 -78.2062 -13208.5 GPRESSURE: 2775400 1042.28 -4.88547 -21.9243 -187.819 593.429 -36.6553 -13.7633 -167.232 -1280.15 PRESSAVG: 2775400 764.061 -71.5908 -1.88038 -71.5908 559.423 63.7807 8.64528 59.9446 -1340.86 GPRESSAVG: 2775400 761.659 -71.5793 1.75901 -73.4602 553.221 62.953 0.814783 59.3095 -1336.5 ENERGY: 2775400 6423.7645 12203.4491 5009.7557 243.1371 -113092.5320 1016.5510 0.8499 0.0000 35081.6409 -53113.3838 307.3635 -88195.0247 -52932.1828 308.8981 -11986.4820 118.5190 455499.9904 -5.7929 -7.2054 SMD 2775500 -23.7521 -4.55555 -23.3238 0 -0 65.7824 PRESSURE: 2775500 -10997.6 63.158 -213.848 63.158 -11393.6 342.609 -215.282 347.483 -13248.7 GPRESSURE: 2775500 1312.08 77.432 -175.036 44.0483 1017.78 280.027 -13.5097 125.496 -1024.95 PRESSAVG: 2775500 737.857 -101.292 -77.5835 -101.292 575.125 149.358 -70.1546 150.555 -1337.59 GPRESSAVG: 2775500 749.682 -100.259 -76.4138 -110.759 576.468 146.544 -57.5777 153.599 -1332.97 ENERGY: 2775500 6380.8294 12248.0016 5037.2383 213.7733 -113419.2252 1286.6795 0.4528 0.0000 35162.0467 -53090.2036 308.0680 -88252.2503 -52906.0263 309.1549 -11879.9803 434.9720 454619.8188 -8.2017 -2.2735 SMD 2775600 -23.961 -4.64513 -22.7127 0 -0 23.2521 PRESSURE: 2775600 -11752.1 -70.8379 150.172 -70.8379 -11262.3 396.886 156.678 402.914 -13451.3 GPRESSURE: 2775600 769.119 -128.783 99.696 -32.4154 553.893 227.137 89.3393 6.8966 -1397.12 PRESSAVG: 2775600 720.786 -24.7722 39.193 -24.7722 579.282 134.203 40.1397 141.441 -1331.09 GPRESSAVG: 2775600 716.456 -26.5522 38.1003 -17.176 578.657 135.389 38.4341 126.786 -1330.77 ENERGY: 2775600 6320.8467 12240.1093 4991.8589 249.4139 -113055.9889 1064.2118 0.4118 0.0000 35043.9862 -53145.1505 307.0336 -88189.1367 -52945.9972 308.9370 -12155.2568 -24.7031 454397.3789 -10.3415 -11.8845 SMD 2775700 -23.7521 -4.96931 -22.3121 0 0 -4.64925 PRESSURE: 2775700 -11233.6 -54.0354 168.184 -54.0354 -10990.3 503.858 166.596 499.77 -13454.4 GPRESSURE: 2775700 1234.55 -97.441 195.606 -40.388 902.394 251.421 10.8666 93.8194 -1176.58 PRESSAVG: 2775700 809.921 -79.4842 216.121 -79.4842 585.548 148.362 221.696 149.975 -1350.79 GPRESSAVG: 2775700 808.497 -83.2556 205.859 -74.7582 587.26 147.998 221.575 157.379 -1354.66 ENERGY: 2775700 6334.2716 12165.8653 5036.1683 248.1934 -113147.5469 1034.2204 0.8312 0.0000 35185.3938 -53142.6030 308.2725 -88327.9968 -52955.4638 308.5608 -11892.7694 320.1223 455011.7387 14.8924 13.6994 SMD 2775800 -23.3924 -4.71704 -22.8241 0 -0 30.8579 PRESSURE: 2775800 -11846 -400.692 393.144 -400.692 -11641.2 106.711 388.94 104.773 -13589.9 GPRESSURE: 2775800 641.197 -361.924 478.209 -126.938 383.579 55.6096 344.994 77.6435 -1397.11 PRESSAVG: 2775800 867.78 -66.7784 116.579 -66.7784 596.365 204.393 114.928 200.274 -1393.36 GPRESSAVG: 2775800 863.466 -61.8534 128.035 -73.5702 597.097 209.713 105.09 200.281 -1397.08 ENERGY: 2775800 6393.0088 12185.2020 4962.8025 253.3211 -113151.5425 915.6184 0.4262 0.0000 35421.7399 -53019.4236 310.3433 -88441.1635 -52842.6428 309.8303 -12359.0414 -124.1114 455311.4805 23.5967 21.1601 SMD 2775900 -23.0236 -4.86189 -23.4403 0 -0 73.597 PRESSURE: 2775900 -11710 -670.477 -112.931 -670.477 -11605.4 368.754 -127.364 370.254 -13731.1 GPRESSURE: 2775900 380.402 -364.919 45.2201 -335.915 151.122 185.941 -177.247 152.728 -1651.84 PRESSAVG: 2775900 652.846 -155.062 218.959 -155.062 552.103 190.932 212.22 192.767 -1349.2 GPRESSAVG: 2775900 654.12 -166.42 215.89 -150.558 555.697 188.109 223.794 203.811 -1346.65 ENERGY: 2775900 6454.4168 12225.8525 5033.6635 258.8710 -113241.4290 1076.3168 0.5870 0.0000 35147.4992 -53044.2222 307.9405 -88191.7214 -52863.7900 309.3991 -12348.8583 -373.4384 455300.3296 -48.0836 -45.6098 SMD 2776000 -23.1138 -4.5891 -23.1474 0 -0 53.1806 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2776000 -11262.5 -249.868 144.955 -249.868 -10507.8 6.63699 142.433 9.49683 -12883.2 GPRESSURE: 2776000 1096.27 -153.027 123.918 58.844 1453.17 -61.5565 131.714 -1.12892 -898.704 PRESSAVG: 2776000 734.688 -67.6074 47.3988 -67.6074 639.933 64.6088 35.3392 66.115 -1367.48 GPRESSAVG: 2776000 727.636 -56.6839 47.8057 -74.5958 648.76 60.8249 26.3441 47.1163 -1362.58 TIMING: 2776000 CPU: 64579.2, 0.0232925/step Wall: 64579.2, 0.0232925/step, 20.8597 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2776000 6477.5804 12260.8484 4961.7013 270.7616 -113531.2389 1444.1612 0.3047 0.0000 34991.9723 -53123.9090 306.5779 -88115.8813 -52943.7149 309.0292 -11551.1998 550.2462 454327.1490 2.3790 4.6068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2776000 WRITING COORDINATES TO DCD FILE AT STEP 2776000 WRITING COORDINATES TO RESTART FILE AT STEP 2776000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2776000 FINISHED WRITING RESTART VELOCITIES SMD 2776100 -22.7264 -4.43147 -23.2912 0 -0 63.0982 PRESSURE: 2776100 -11841.1 -159.636 138.839 -159.636 -11993 -250.838 134.54 -254.679 -14550.5 GPRESSURE: 2776100 504.903 -0.391232 278.433 42.6263 203.355 -294.867 126.542 -78.2823 -2122.06 PRESSAVG: 2776100 644.336 -63.9227 93.2175 -63.9227 644.77 21.7526 91.0025 19.708 -1299.35 GPRESSAVG: 2776100 643.429 -63.1425 100.72 -68.0658 644.293 24.0395 94.8224 33.8294 -1304.71 ENERGY: 2776100 6328.4645 12301.9574 5049.0269 229.9063 -113038.3476 857.5452 0.8579 0.0000 35175.4112 -53095.1782 308.1851 -88270.5894 -52904.5441 309.1460 -12794.8765 -471.2666 457222.2924 -3.4148 -5.6641 SMD 2776200 -22.6413 -4.40193 -23.0185 0 -0 44.082 PRESSURE: 2776200 -11810.6 -477.592 80.9455 -477.592 -11559.2 216.273 88.5877 209.22 -13472.3 GPRESSURE: 2776200 660.325 -196.563 198.854 -273.57 798.437 153.216 49.6482 137.215 -968.785 PRESSAVG: 2776200 775.359 -101.785 155.626 -101.785 543.144 -54.628 158.536 -56.504 -1323.15 GPRESSAVG: 2776200 780.683 -97.1046 147.124 -103.488 544.737 -61.5769 161.457 -64.6164 -1326.1 ENERGY: 2776200 6397.9142 12259.2148 5006.5104 242.7759 -113529.3658 1273.4627 1.5125 0.0000 35151.8693 -53196.1060 307.9788 -88347.9753 -53008.5551 308.9789 -12280.7297 163.3255 455766.9552 -1.5501 -0.2280 LDB: ============= START OF LOAD BALANCING ============== 64628.3 LDB: ============== END OF LOAD BALANCING =============== 64628.3 SMD 2776300 -22.2504 -4.86016 -22.6492 0 -0 18.3566 PRESSURE: 2776300 -11323.3 -369.212 305.958 -369.212 -11667.3 217.668 311.244 212.139 -13602.5 GPRESSURE: 2776300 693.074 -269.68 320.482 -162.517 502.609 246.42 314.667 234.384 -1544.81 PRESSAVG: 2776300 728.258 -8.35295 23.3166 -8.35295 693.808 129.806 32.4601 125.471 -1371.37 GPRESSAVG: 2776300 722.963 -20.0244 27.3836 4.63481 687.603 137.666 25.3762 121.567 -1377.93 ENERGY: 2776300 6291.9135 12244.4858 4979.9904 261.1154 -113130.3100 922.8693 0.9351 0.0000 35156.8197 -53272.1809 308.0222 -88429.0006 -53076.3567 307.7376 -12197.6903 -116.3741 456113.2575 16.8975 10.8781 LDB: ============= START OF LOAD BALANCING ============== 64630.7 LDB: TIME 64630.7 LOAD: AVG 1.55168 MAX 1.62899 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26699 LDB: TIME 64630.7 LOAD: AVG 1.55168 MAX 1.62899 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26699 LDB: ============== END OF LOAD BALANCING =============== 64630.7 SMD 2776400 -22.1719 -4.85296 -23.1455 0 -0 52.7715 PRESSURE: 2776400 -11331.6 -85.5069 437.01 -85.5069 -11665.1 364.118 448.512 359.763 -13081 GPRESSURE: 2776400 533.976 34.5878 335.421 -163.697 782.228 198.692 270.645 181.183 -1159.55 PRESSAVG: 2776400 713.222 -65.1215 83.8206 -65.1215 552.96 4.29953 92.2597 -0.10737 -1319.93 GPRESSAVG: 2776400 720.268 -65.1391 84.75 -61.7263 547.917 2.98924 89.7704 1.0944 -1314.94 ENERGY: 2776400 6319.5884 12242.8552 4992.9495 243.3276 -113309.0673 1147.9950 1.1405 0.0000 35196.0731 -53165.1381 308.3661 -88361.2112 -52983.6877 308.2762 -12025.8982 52.2164 455096.5205 -17.9149 -15.5856 SMD 2776500 -22.6115 -4.76271 -23.4853 0 -0 76.31 PRESSURE: 2776500 -10909 229.258 -25.8645 229.258 -11694.7 93.7727 -28.4597 89.4098 -13189.9 GPRESSURE: 2776500 1130.92 203.611 28.0783 168.4 826.646 98.2921 10.3624 223.86 -891.442 PRESSAVG: 2776500 748.535 8.8724 73.2965 8.8724 523.427 98.3851 78.9486 96.2181 -1246.83 GPRESSAVG: 2776500 739.103 6.1518 74.6072 -4.49023 533.072 100.463 93.3597 95.989 -1241.4 ENERGY: 2776500 6450.9545 12205.2358 4999.7577 240.0839 -113411.5364 1153.3380 0.8315 0.0000 35138.8045 -53222.5305 307.8644 -88361.3350 -53036.3551 308.4941 -11931.1726 355.3745 454709.7436 8.3778 10.2586 SMD 2776600 -22.6829 -4.63384 -23.3902 0 -0 69.6317 PRESSURE: 2776600 -11919.5 104.573 -300.941 104.573 -12292.7 16.3963 -309.716 9.86629 -14369.1 GPRESSURE: 2776600 331.108 -19.4516 -352.585 158.868 -57.3 93.2072 -273.104 43.7541 -1987.69 PRESSAVG: 2776600 757.059 -44.9679 -16.1883 -44.9679 559.851 65.9538 -17.9574 59.6458 -1300.65 GPRESSAVG: 2776600 762.851 -39.0589 -13.3619 -48.3802 553.735 71.9112 -23.7881 76.0024 -1301.82 ENERGY: 2776600 6511.7777 12250.6357 5015.6912 260.8161 -113122.1932 968.7227 0.9087 0.0000 34931.6668 -53181.9743 306.0495 -88113.6410 -53004.5455 308.6236 -12860.4384 -571.2957 455226.5700 5.4185 4.9223 SMD 2776700 -22.6805 -4.54796 -23.2378 0 -0 58.9712 PRESSURE: 2776700 -11557.7 93.2254 -323.844 93.2254 -11980.5 303.234 -319.735 294.948 -13829.5 GPRESSURE: 2776700 480.652 -160.581 -161.135 81.0175 403.103 199.6 -344.804 37.8511 -1636.88 PRESSAVG: 2776700 736.445 6.50307 53.5941 6.50307 647.085 77.4138 52.3983 72.8316 -1391.89 GPRESSAVG: 2776700 738.963 13.189 41.5222 4.08858 646.843 72.6477 46.7297 59.5641 -1392.85 ENERGY: 2776700 6430.0618 12288.0368 5008.4780 253.5445 -113350.2764 1052.9350 1.2235 0.0000 35060.4936 -53255.5032 307.1782 -88315.9968 -53068.9642 308.0441 -12455.8899 -251.0407 455559.5623 -2.7868 -2.3488 SMD 2776800 -22.4975 -4.63392 -23.5932 0 -0 83.5997 PRESSURE: 2776800 -11334.5 203.907 -320.373 203.907 -11561.5 302.008 -316.614 295.312 -13283.4 GPRESSURE: 2776800 874.519 146.099 -138.603 117.789 718.033 310.687 -141.812 144.966 -872.418 PRESSAVG: 2776800 689.992 -47.4576 79.6502 -47.4576 604.148 173.988 82.0828 170.1 -1303.38 GPRESSAVG: 2776800 695.362 -50.5055 91.982 -36.8136 600.278 166.463 83.7166 175.566 -1303.09 ENERGY: 2776800 6410.4336 12128.5596 5005.0742 237.4268 -113437.1207 1270.1713 0.7021 0.0000 35128.4494 -53256.3038 307.7736 -88384.7531 -53074.5611 307.8787 -12059.8008 240.0445 454233.8157 -3.0785 -2.4835 SMD 2776900 -22.3738 -4.38383 -23.6778 0 -0 89.4038 PRESSURE: 2776900 -10959.7 -48.4255 381.152 -48.4255 -11291.8 170.82 390.891 163.574 -13503.3 GPRESSURE: 2776900 1081.06 76.1833 310.158 2.99612 949.382 -15.8293 218.345 169.903 -1134.06 PRESSAVG: 2776900 720.486 -144.697 101.114 -144.697 635.355 250.606 110.042 242.836 -1333.15 GPRESSAVG: 2776900 712.937 -147.523 94.3016 -152.108 633.37 253.097 107.013 237.655 -1334.15 ENERGY: 2776900 6355.3336 12081.3924 4985.8155 246.3410 -113407.7698 1320.9733 0.4640 0.0000 35194.6796 -53222.7705 308.3539 -88417.4501 -53040.9846 308.2634 -11918.2631 298.7946 454546.2020 7.5622 4.0529 SMD 2777000 -22.3408 -4.24215 -23.422 0 -0 71.5615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2777000 -11333.9 -144.834 180.147 -144.834 -11180.8 116.74 186.273 107.807 -13071.1 GPRESSURE: 2777000 744.021 -40.0421 373.3 -37.2 949.552 71.0393 156.839 -35.7129 -1228.54 PRESSAVG: 2777000 703.036 -6.16685 14.3601 -6.16685 559.56 159.592 20.9583 153.232 -1231.23 GPRESSAVG: 2777000 693.199 -8.50687 17.1804 -8.46516 562.649 163.858 21.85 161.945 -1229.42 TIMING: 2777000 CPU: 64602.6, 0.0233582/step Wall: 64602.6, 0.0233582/step, 20.912 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2777000 6295.1703 12231.3897 5024.9820 222.9213 -113090.4914 1027.0995 0.4610 0.0000 35061.2962 -53227.1715 307.1853 -88288.4677 -53038.7985 307.4030 -11861.9498 155.0101 455888.2387 10.4561 8.8104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2777000 WRITING COORDINATES TO DCD FILE AT STEP 2777000 WRITING COORDINATES TO RESTART FILE AT STEP 2777000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2777000 FINISHED WRITING RESTART VELOCITIES SMD 2777100 -22.2132 -4.14718 -23.0205 0 -0 43.6015 PRESSURE: 2777100 -11817.4 -218.696 114.996 -218.696 -11310.9 21.3113 106.998 18.7622 -13323.7 GPRESSURE: 2777100 459.8 46.4117 101.476 -15.3317 698.754 83.5341 -53.9606 4.30659 -1097.91 PRESSAVG: 2777100 633.418 -11.8817 102.584 -11.8817 629.668 71.7107 98.5881 65.8152 -1174.96 GPRESSAVG: 2777100 645.235 -11.6666 104.721 4.8252 628.727 73.1618 90.9269 53.7526 -1175.09 ENERGY: 2777100 6390.5202 12088.1197 5030.8069 251.5572 -113271.7253 1126.9682 0.4519 0.0000 35231.0593 -53152.2419 308.6726 -88383.3012 -52965.1629 307.5536 -12150.6578 20.2160 455748.4256 29.3739 32.9575 SMD 2777200 -22.6192 -3.86622 -23.4069 0 -0 70.3744 PRESSURE: 2777200 -11783.4 -567.413 247.976 -567.413 -11449.3 181.094 236.528 179.741 -13418.8 GPRESSURE: 2777200 439.676 -137.69 135.055 -261.241 539.462 151.891 202.084 -40.7636 -1506.36 PRESSAVG: 2777200 581.663 -15.4177 220.199 -15.4177 641.483 113.857 208.284 107.454 -1233.56 GPRESSAVG: 2777200 586.469 -22.7697 208.185 -25.1355 643.548 112.68 208.776 107.482 -1234.58 ENERGY: 2777200 6452.7465 12041.2008 4996.0893 246.6774 -112988.7407 859.0602 0.7728 0.0000 35236.0655 -53156.1280 308.7165 -88392.1935 -52976.0885 308.7054 -12217.1654 -175.7394 456864.0258 -3.4708 -1.5198 SMD 2777300 -23.2792 -3.87592 -23.4692 0 -0 74.635 PRESSURE: 2777300 -11559.5 -233.619 320.31 -233.619 -11291 146.402 311.493 153.583 -13063.5 GPRESSURE: 2777300 751.607 -56.4436 162.415 20.1807 669.099 71.317 144.057 -25.9413 -1243.66 PRESSAVG: 2777300 673.987 -140.5 223.979 -140.5 545.194 46.5845 210.435 51.4087 -1316.8 GPRESSAVG: 2777300 662.841 -125.149 230.001 -140.813 552.898 39.691 213.087 54.6765 -1315.12 ENERGY: 2777300 6359.5572 12152.6592 5009.8937 240.8969 -113160.2164 1061.3091 1.4046 0.0000 35160.4823 -53174.0134 308.0543 -88334.4957 -52982.6947 308.8907 -11971.3363 59.0144 455443.2629 -32.5393 -33.1262 SMD 2777400 -23.603 -4.18743 -23.513 0 -0 77.6059 PRESSURE: 2777400 -11407.8 -234.498 481.961 -234.498 -11170.4 -456.686 476.309 -456.249 -13006.4 GPRESSURE: 2777400 1014.76 56.2336 206.926 -38.7172 875.38 -132.941 116.685 -271.916 -928.748 PRESSAVG: 2777400 678.03 -124.155 126.404 -124.155 463.137 14.3905 119.643 18.0526 -1112.86 GPRESSAVG: 2777400 683.42 -119.917 119.553 -126.586 459.117 24.0265 117.97 14.7877 -1112.68 ENERGY: 2777400 6336.1447 12131.7247 4949.2192 232.6964 -113572.1023 1463.8100 0.4063 0.0000 35328.2359 -53129.8651 309.5240 -88458.1010 -52943.6938 308.7448 -11861.5449 320.4647 454667.4868 9.4356 9.9522 SMD 2777500 -23.3149 -4.55641 -23.5566 0 -0 80.5661 PRESSURE: 2777500 -11650 -353.478 269.048 -353.478 -11918.3 89.9564 273.809 78.2818 -13103.5 GPRESSURE: 2777500 621.096 -267.794 9.58173 -187.495 448.039 180.149 146.641 18.1536 -1093.44 PRESSAVG: 2777500 720.016 -176.323 162.684 -176.323 490.979 -31.6052 164.607 -32.6005 -1191.37 GPRESSAVG: 2777500 719.287 -191.491 164.065 -181.614 504.884 -39.2605 173.888 -35.0122 -1192.34 ENERGY: 2777500 6424.8830 12085.1685 4964.1028 250.8727 -113104.0813 1062.6634 0.7196 0.0000 35108.3670 -53207.3042 307.5977 -88315.6713 -53029.4096 308.1171 -12223.9244 -8.1025 456690.6145 6.5407 10.6099 SMD 2777600 -23.0231 -4.30973 -23.4108 0 -0 70.3689 PRESSURE: 2777600 -11342.2 -529.548 387.151 -529.548 -11735.4 373.694 385.908 351.864 -13480.9 GPRESSURE: 2777600 740.754 -312.381 172.307 -248.177 508.966 268.749 197.004 102.05 -1198.98 PRESSAVG: 2777600 709.93 -194.115 130.545 -194.115 507.408 11.0733 128.63 -7.39016 -1165.5 GPRESSAVG: 2777600 695.166 -187.503 136.185 -195.771 503.166 12.0728 129.452 2.13409 -1164.67 ENERGY: 2777600 6383.8572 12278.3806 5001.2776 242.6501 -113378.0995 1129.1508 1.2398 0.0000 35094.0702 -53247.4732 307.4724 -88341.5434 -53064.9848 307.9111 -12186.1819 16.9129 456182.7710 17.2798 11.2211 SMD 2777700 -22.8328 -4.5582 -23.0493 0 -0 45.1828 PRESSURE: 2777700 -11793.5 -285.137 154.788 -285.137 -12099.3 58.997 154.014 40.3718 -13870.3 GPRESSURE: 2777700 332.567 -67.4099 86.0823 -272.944 441.333 36.8885 256.767 154.983 -1748.75 PRESSAVG: 2777700 692.095 -128.269 181.171 -128.269 471.054 54.4184 180.229 34.0291 -1228.35 GPRESSAVG: 2777700 710.648 -131.501 186.758 -114.581 465.636 55.6961 184.128 33.0437 -1226.38 ENERGY: 2777700 6352.5490 12244.5890 4991.0893 228.4819 -113456.5970 1167.8971 2.2688 0.0000 35252.7911 -53216.9308 308.8630 -88469.7219 -53034.3982 308.6241 -12587.7219 -324.9494 457049.6708 -21.7335 -16.6996 SMD 2777800 -22.3279 -4.23511 -22.9381 0 -0 37.3845 PRESSURE: 2777800 -10925.9 -110.212 168.1 -110.212 -10959 -64.9387 160.194 -81.0059 -12826.9 GPRESSURE: 2777800 1203.81 -52.6984 40.5721 52.7162 1199.66 -39.8725 115.204 -42.4092 -789.602 PRESSAVG: 2777800 660.453 -53.2681 95.9743 -53.2681 623.492 32.7639 91.0893 14.2339 -1230.48 GPRESSAVG: 2777800 659.562 -53.4759 91.0077 -65.7896 623.204 32.7831 79.2573 11.768 -1238.44 ENERGY: 2777800 6234.5677 12127.1735 4988.1054 271.7322 -113266.1383 1241.7461 1.3977 0.0000 35211.3155 -53190.1002 308.4996 -88401.4158 -53001.8885 308.2949 -11570.5884 537.9550 456339.7325 17.8220 14.7739 SMD 2777900 -22.029 -3.79696 -22.9701 0 -0 39.5431 PRESSURE: 2777900 -11409.8 -305.723 152.795 -305.723 -11725.5 183.136 155.912 172.996 -13453.4 GPRESSURE: 2777900 739.436 -214.167 347.343 -201.852 717.816 127.735 2.19576 -45.8163 -1199.94 PRESSAVG: 2777900 744.576 -158.739 78.4805 -158.739 512.419 80.7767 73.2803 69.295 -1309.55 GPRESSAVG: 2777900 741.195 -165.472 75.4849 -155.127 509.874 85.6555 77.9475 65.604 -1303.78 ENERGY: 2777900 6341.7410 12144.9037 4982.3681 252.7219 -113258.7424 1091.3653 0.7563 0.0000 35269.1430 -53175.7431 309.0063 -88444.8860 -52987.2550 308.1486 -12196.1891 85.7714 455517.4347 -17.5181 -17.5698 SMD 2778000 -22.5135 -3.61865 -22.931 0 -0 36.7573 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2778000 -11609.6 -220.873 430.342 -220.873 -12215.3 -212.886 425.705 -223.398 -13856.8 GPRESSURE: 2778000 767.056 -117.882 263.267 138.322 121.092 -58.934 63.2717 -74.1006 -1451.82 PRESSAVG: 2778000 852.158 13.9846 87.9023 13.9846 437.173 121.824 88.035 112.132 -1258.99 GPRESSAVG: 2778000 852.587 23.7977 89.0221 16.5503 436.792 113.503 84.7557 117.594 -1259.58 TIMING: 2778000 CPU: 64625.9, 0.0232781/step Wall: 64625.9, 0.0232781/step, 20.8339 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2778000 6397.7269 12193.6396 5014.0719 252.3297 -113466.0349 1138.0495 0.7348 0.0000 35302.6667 -53166.8157 309.3000 -88469.4824 -52985.6817 308.5570 -12560.5852 -187.8892 455381.0889 10.1152 9.9315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2778000 WRITING COORDINATES TO DCD FILE AT STEP 2778000 WRITING COORDINATES TO RESTART FILE AT STEP 2778000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2778000 FINISHED WRITING RESTART VELOCITIES SMD 2778100 -22.4462 -3.88063 -22.9851 0 -0 40.4441 PRESSURE: 2778100 -11722.1 272.128 109.882 272.128 -11627.5 510.241 94.5261 501.662 -13038 GPRESSURE: 2778100 878.939 269.068 21.2871 321.365 626.032 312.519 -73.6262 219.313 -856.04 PRESSAVG: 2778100 753.998 -3.92163 152.533 -3.92163 333.942 69.1091 141.449 59.484 -1166.14 GPRESSAVG: 2778100 753.907 1.38204 151.616 -6.93127 334.668 77.1323 138.729 58.4714 -1166.7 ENERGY: 2778100 6308.1156 12206.0707 5002.3282 243.7385 -113166.8047 1201.2252 0.8035 0.0000 35076.4421 -53128.0810 307.3180 -88204.5230 -52941.9447 307.7727 -12129.2347 216.3101 455461.2021 -26.0678 -26.0433 SMD 2778200 -22.5353 -4.26299 -23.1937 0 -0 54.8679 PRESSURE: 2778200 -11715.6 99.5176 363.256 99.5176 -12149.3 -58.8826 362.377 -68.9857 -13723.2 GPRESSURE: 2778200 667.15 285.386 339.118 218.823 246.982 -138.297 85.1275 96.1511 -1293.96 PRESSAVG: 2778200 788.774 18.5691 85.3185 18.5691 489.956 125.549 80.4736 116.914 -1231.55 GPRESSAVG: 2778200 783.55 12.9551 78.7298 19.0391 489.513 131.919 87.3678 104.524 -1228.66 ENERGY: 2778200 6396.6265 12241.2154 5002.8963 254.9442 -113419.3524 1211.0922 0.5638 0.0000 35137.6552 -53174.3588 307.8543 -88312.0140 -52988.8531 307.2086 -12529.3676 -126.6095 456126.0985 15.7277 14.8011 SMD 2778300 -22.7044 -4.37675 -23.4198 0 -0 70.5106 PRESSURE: 2778300 -11087.8 59.9544 77.4158 59.9544 -12135.6 -349.603 76.9616 -362.682 -13584.3 GPRESSURE: 2778300 705.885 -14.8198 37.4617 133.312 172.965 -73.0503 12.131 -259.072 -1287.44 PRESSAVG: 2778300 858.059 94.4432 45.9755 94.4432 485.613 78.8763 44.7882 65.4444 -1263.6 GPRESSAVG: 2778300 860.288 96.1448 49.1248 90.6847 478.254 67.0597 42.34 76.5486 -1266.67 ENERGY: 2778300 6327.3591 12214.4346 4960.9745 231.4295 -113194.0267 1074.9849 0.7859 0.0000 35214.7123 -53169.3459 308.5294 -88384.0582 -52975.8904 308.2549 -12269.2466 -136.1978 455714.2372 26.6903 23.9559 SMD 2778400 -22.8145 -4.51985 -23.4847 0 -0 74.9447 PRESSURE: 2778400 -10420.2 -115.607 -27.3893 -115.607 -11082.8 -164.451 -42.7397 -177.561 -13318.1 GPRESSURE: 2778400 1227.94 4.08113 -14.5448 58.4789 617.046 -79.7385 31.0781 -220.337 -929.735 PRESSAVG: 2778400 929.063 48.1054 -13.3058 48.1054 553.788 63.654 -19.4195 50.3339 -1391.57 GPRESSAVG: 2778400 925.232 56.4155 -8.06774 44.6473 558.229 68.8423 -15.0001 39.7773 -1391.52 ENERGY: 2778400 6246.4124 12280.5785 5000.0199 258.0490 -113511.4250 1271.5079 1.5615 0.0000 35323.1322 -53130.1636 309.4793 -88453.2958 -52938.4588 308.7049 -11607.0213 305.0827 454898.3580 30.4285 30.6470 SMD 2778500 -22.3883 -4.34565 -23.3562 0 -0 65.9486 PRESSURE: 2778500 -11113.6 -309.698 392.816 -309.698 -11192.7 188.296 371.444 180.646 -12820 GPRESSURE: 2778500 746.419 -12.8302 386.192 -85.469 752.285 79.5566 331.351 57.8811 -871.169 PRESSAVG: 2778500 864.544 -30.9719 163.395 -30.9719 471.933 -5.83416 140.786 -15.9391 -1333.82 GPRESSAVG: 2778500 870.135 -34.4844 153.139 -19.2724 469.222 -3.22147 141.877 -8.26993 -1333.68 ENERGY: 2778500 6312.1143 12386.9959 5010.7100 273.2650 -113511.0663 1356.8945 2.8692 0.0000 35040.9933 -53127.2240 307.0074 -88168.2173 -52941.8110 308.4556 -11708.7478 209.1782 456104.4623 0.8846 1.8911 SMD 2778600 -22.2466 -4.23574 -22.9196 0 -0 35.5475 PRESSURE: 2778600 -10513.4 -115.895 -77.3842 -115.895 -11119.7 -173.886 -94.4353 -185.013 -12961.5 GPRESSURE: 2778600 1278.2 56.8359 -9.43966 37.9728 1014.98 -187.743 -55.0843 46.4503 -900.934 PRESSAVG: 2778600 830.447 -7.64484 160.842 -7.64484 438.879 -14.7881 143.968 -23.5687 -1306.65 GPRESSAVG: 2778600 831.368 -5.78655 174.722 -11.4434 447.296 -12.2925 136.813 -26.1115 -1311.88 ENERGY: 2778600 6395.3008 12189.9449 4979.7559 263.4341 -113122.7451 1192.0813 2.8197 0.0000 34981.7338 -53117.6746 306.4882 -88099.4084 -52935.1059 307.5297 -11531.5481 464.0799 455872.8554 -12.4410 -11.0711 SMD 2778700 -22.2069 -4.48035 -22.929 0 -0 36.129 PRESSURE: 2778700 -11051.7 -211.924 -18.0581 -211.924 -11940.3 -249.94 -34.1314 -270.584 -13309.4 GPRESSURE: 2778700 758.766 -120.336 -26.3478 -159.488 192.263 -158.535 -60.3303 -177.295 -1246.04 PRESSAVG: 2778700 839.171 -24.8227 117.677 -24.8227 493.136 -4.55038 96.043 -22.7667 -1321.02 GPRESSAVG: 2778700 835.552 -41.9011 113.42 -24.0842 496.764 -13.0363 91.5198 -1.87421 -1322.69 ENERGY: 2778700 6378.0763 12274.2254 4976.8930 241.0937 -113030.6594 985.2950 3.2886 0.0000 34982.8498 -53188.9376 306.4980 -88171.7874 -53000.7362 307.8093 -12100.4625 -98.3372 455983.2145 3.7616 3.2103 SMD 2778800 -21.9202 -4.39054 -23.1589 0 -0 52.0334 PRESSURE: 2778800 -11863.6 116.957 338.979 116.957 -11601.2 645.615 331.928 633.749 -13526.7 GPRESSURE: 2778800 677.485 230.294 350.66 191.96 545.17 503.973 245.341 389.659 -1305.06 PRESSAVG: 2778800 826.341 -28.3103 128.083 -28.3103 509.294 119.478 119.564 104.435 -1402.05 GPRESSAVG: 2778800 834.183 -16.9428 132.914 -32.5028 512.97 122.006 117.166 91.7501 -1391.29 ENERGY: 2778800 6404.1319 12270.2406 4956.4097 230.1227 -113698.9585 1349.0428 2.3044 0.0000 35255.6829 -53231.0235 308.8884 -88486.7064 -53050.7783 308.3435 -12330.4726 -27.4681 455414.9165 -22.1389 -14.7138 SMD 2778900 -21.8179 -4.56898 -23.495 0 -0 75.3154 PRESSURE: 2778900 -11566 -15.947 247.996 -15.947 -12086 255.754 241.281 249.227 -14179.6 GPRESSURE: 2778900 602.322 -143.791 144.732 89.7985 283.566 158.206 312.577 49.1862 -1785.2 PRESSAVG: 2778900 742.142 1.98505 84.7067 1.98505 610.614 46.318 77.2175 38.9969 -1306.21 GPRESSAVG: 2778900 748.26 -3.63122 74.212 13.6114 597.99 41.4682 75.6452 35.3847 -1301.74 ENERGY: 2778900 6411.6448 12285.8148 4976.2593 237.1222 -113395.9492 1022.9464 1.3721 0.0000 35213.6728 -53247.1168 308.5203 -88460.7896 -53062.8653 308.7650 -12610.5465 -299.7714 455889.4211 15.5156 14.8383 SMD 2779000 -22.2958 -4.71481 -23.6106 0 -0 83.2752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2779000 -11181.2 21.9369 173.953 21.9369 -11626.9 -200.56 163.727 -207.599 -12853.4 GPRESSURE: 2779000 1236.1 -51.2096 150.436 -173.689 779.302 25.7723 139.371 -2.15296 -741.253 PRESSAVG: 2779000 896.732 -41.3982 147.299 -41.3982 459.917 60.811 141.886 55.9 -1332.9 GPRESSAVG: 2779000 885.771 -33.7556 142.887 -52.1046 462.368 56.5814 163.168 65.6793 -1340.29 TIMING: 2779000 CPU: 64649.1, 0.0231917/step Wall: 64649.1, 0.0231917/step, 20.7501 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2779000 6346.8181 12231.8627 4965.6641 241.6726 -113595.5922 1390.7484 1.1496 0.0000 35203.7183 -53213.9583 308.4331 -88417.6766 -53035.6404 308.0623 -11887.1765 424.7154 454581.3381 7.9165 2.6164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2779000 WRITING COORDINATES TO DCD FILE AT STEP 2779000 WRITING COORDINATES TO RESTART FILE AT STEP 2779000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2779000 FINISHED WRITING RESTART VELOCITIES SMD 2779100 -22.5555 -4.84554 -24.1688 0 -0 121.988 PRESSURE: 2779100 -11547.7 -61.7934 82.4573 -61.7934 -11837 -55.8208 67.933 -68.0411 -13114.6 GPRESSURE: 2779100 738.273 -71.9394 60.5811 -128.288 275.128 144.192 75.6503 -149.36 -1220.09 PRESSAVG: 2779100 832.271 -66.1166 83.1481 -66.1166 367.33 -132.944 69.7497 -143.231 -1184.77 GPRESSAVG: 2779100 834.463 -74.1616 81.5552 -66.1128 368.299 -121.907 60.2397 -147.204 -1187.92 ENERGY: 2779100 6305.4275 12266.1178 4956.6189 242.8415 -113131.8955 1055.1324 1.2543 0.0000 35031.9699 -53272.5331 306.9283 -88304.5031 -53084.0421 308.5686 -12166.4273 -68.8966 456416.1665 4.9433 4.9470 SMD 2779200 -22.8671 -4.59384 -23.827 0 -0 98.1753 PRESSURE: 2779200 -11458.9 34.989 -314.362 34.989 -12267.2 -48.9636 -324.375 -55.2299 -13418.7 GPRESSURE: 2779200 717.076 -104.851 -183.301 -25.1627 12.8165 -177.077 -260.14 -67.6689 -1480.04 PRESSAVG: 2779200 924.326 -98.5752 59.4816 -98.5752 385.077 -43.524 47.2557 -53.3689 -1292.95 GPRESSAVG: 2779200 924.48 -96.9273 69.6989 -92.3565 382.738 -46.9021 48.1353 -55.2906 -1293.42 ENERGY: 2779200 6253.0706 12190.1179 5003.2918 275.6251 -113246.2307 1006.4489 1.7331 0.0000 35297.9433 -53218.0001 309.2586 -88515.9433 -53029.2185 308.4566 -12381.6375 -250.0495 456139.1916 5.4852 4.5994 SMD 2779300 -22.3032 -4.77741 -23.2818 0 -0 60.2221 PRESSURE: 2779300 -11359.8 320.07 293.213 320.07 -12125.3 -332.952 291.378 -342.914 -12960.3 GPRESSURE: 2779300 669.397 73.847 191.377 131.337 290.644 -127.941 -20.2491 -45.6574 -708.115 PRESSAVG: 2779300 748.177 29.9251 179.782 29.9251 388.834 57.6075 173.759 51.1806 -1161.16 GPRESSAVG: 2779300 744.784 32.7392 182.63 30.4456 389.966 53.885 170.096 60.7311 -1158.7 ENERGY: 2779300 6320.6574 12208.4968 4987.8957 257.6117 -113305.1283 1009.2641 1.0325 0.0000 35237.8627 -53282.3072 308.7322 -88520.1700 -53096.0476 308.9886 -12148.4745 83.9752 454739.4317 -8.0491 -7.9832 SMD 2779400 -21.8226 -4.44675 -23.0889 0 -0 46.7557 PRESSURE: 2779400 -11599.4 25.0471 129.917 25.0471 -11605.3 -197.173 130.414 -205.269 -13619.7 GPRESSURE: 2779400 634.041 65.5263 -31.7626 129.325 574.095 -23.9859 -8.6547 -41.4719 -1488.57 PRESSAVG: 2779400 716.247 81.6804 49.6797 81.6804 544.161 -80.9069 48.8902 -92.3745 -1274.73 GPRESSAVG: 2779400 723.969 84.6815 37.4252 73.3786 543.377 -80.7805 52.324 -93.2238 -1272.84 ENERGY: 2779400 6402.1176 12267.0745 4931.9197 229.9267 -113838.4364 1458.7601 0.9609 0.0000 35225.8050 -53321.8720 308.6266 -88547.6771 -53141.0114 308.4678 -12274.7842 -93.4771 455451.0692 -4.7751 -1.8322 SMD 2779500 -22.2188 -4.72815 -23.4537 0 -0 72.0293 PRESSURE: 2779500 -11086.6 -82.797 252.544 -82.797 -11541.1 158.339 258.677 148.398 -13621.2 GPRESSURE: 2779500 985.317 71.1455 333.604 -111.67 560.511 24.6228 268.028 -7.78588 -1591.82 PRESSAVG: 2779500 761.501 -93.5848 38.8904 -93.5848 497.997 -54.82 43.9979 -61.7243 -1206.4 GPRESSAVG: 2779500 763.794 -87.0481 45.9098 -105.554 500.67 -51.9178 38.8305 -67.6304 -1210.63 ENERGY: 2779500 6357.5718 12288.0553 4977.7201 262.8440 -113554.7124 1276.9613 1.7606 0.0000 34982.2167 -53407.5825 306.4924 -88389.7992 -53219.7698 308.5119 -12082.9777 -15.3321 455064.0768 17.7011 17.9446 SMD 2779600 -22.6652 -4.85028 -23.5449 0 -0 78.2936 PRESSURE: 2779600 -11565.2 -324.374 93.8971 -324.374 -11626.9 27.5504 80.5709 18.7607 -13606.6 GPRESSURE: 2779600 662.925 -320.861 117.188 -172.846 576.111 -117.718 68.0475 -127.903 -1299.46 PRESSAVG: 2779600 740.906 -114.799 98.369 -114.799 563.604 0.96031 95.6003 -6.29816 -1276.11 GPRESSAVG: 2779600 739.775 -122.382 110.002 -96.2631 558.768 5.06424 108.15 -7.33697 -1265.55 ENERGY: 2779600 6323.8434 12174.9947 5050.7069 245.0302 -113392.2660 964.8708 1.4217 0.0000 35227.3623 -53404.0362 308.6402 -88631.3984 -53217.2746 308.0729 -12266.2502 -20.1421 454767.9563 9.4662 10.9960 SMD 2779700 -22.844 -4.8159 -23.242 0 -0 57.179 PRESSURE: 2779700 -10875 -288.177 104.114 -288.177 -11659.4 395.164 94.9734 385.36 -12792.3 GPRESSURE: 2779700 1253.6 -124.407 53.1368 -75.2246 514.602 224.275 94.3711 334.398 -674.106 PRESSAVG: 2779700 836.721 -33.6289 104.705 -33.6289 492.867 96.3905 91.262 86.1423 -1346.31 GPRESSAVG: 2779700 837.912 -29.5945 97.7921 -47.569 503.87 93.5099 86.6642 90.2134 -1351.77 ENERGY: 2779700 6327.2897 12222.6269 4991.5036 251.9139 -113511.4342 1260.8822 1.5233 0.0000 35072.5299 -53383.1648 307.2837 -88455.6946 -53188.3642 307.8342 -11775.5698 364.6998 454697.0826 -5.5747 -3.3292 SMD 2779800 -23.0108 -4.90554 -23.6367 0 -0 84.537 PRESSURE: 2779800 -11124.2 -9.13189 239.68 -9.13189 -11820 -112.344 240.49 -116.048 -14295.8 GPRESSURE: 2779800 1138.16 203.655 249.451 144.276 686.582 -32.8011 189.1 -265.844 -1743.34 PRESSAVG: 2779800 916.105 -10.51 181.258 -10.51 397.288 37.4369 173.139 33.4976 -1373.79 GPRESSAVG: 2779800 913.933 -20.4815 179.025 6.80258 392.161 42.6254 181.432 28.2797 -1373.42 ENERGY: 2779800 6410.0830 12241.8714 4927.4749 261.2094 -113569.4461 1249.2601 1.4211 0.0000 35170.3315 -53307.7947 308.1406 -88478.1262 -53120.9667 308.3218 -12413.3465 27.1327 455472.3787 -20.1317 -22.4432 SMD 2779900 -22.8314 -5.01789 -23.5981 0 -0 81.7836 PRESSURE: 2779900 -12292.2 -108.959 110.075 -108.959 -11730.6 159.93 113.637 156.204 -14678.4 GPRESSURE: 2779900 257.489 -109.097 158.633 -228.921 530.966 90.041 241.399 30.9852 -2249.19 PRESSAVG: 2779900 917.59 -25.6916 135.795 -25.6916 665.358 30.9238 136.172 28.1158 -1444.51 GPRESSAVG: 2779900 912.731 -18.1028 134.885 -34.6792 665.698 28.138 122.449 23.7187 -1445.79 ENERGY: 2779900 6410.5654 12305.8625 4992.0830 250.9616 -113301.7054 1098.4094 1.5392 0.0000 35016.0922 -53226.1921 306.7892 -88242.2842 -53045.1689 308.5812 -12900.3948 -486.9112 456007.0986 46.1477 44.2132 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2780000 -22.4637 -5.03267 -23.5623 0 -0 79.2298 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2780000 -11122.4 -86.5165 341.015 -86.5165 -11122.8 297.583 334.755 302.612 -13639.4 GPRESSURE: 2780000 1300.63 140.344 299.92 30.4812 1058.42 6.9114 245.059 261.341 -1308.19 PRESSAVG: 2780000 806.355 -122.58 34.4125 -122.58 699.368 170.197 33.3543 171.769 -1528.8 GPRESSAVG: 2780000 807.627 -128.892 36.8246 -113.64 694.815 166.057 36.3354 181.967 -1530.66 TIMING: 2780000 CPU: 64672.2, 0.0231595/step Wall: 64672.2, 0.0231595/step, 20.7149 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780000 6259.2066 12396.2493 4951.5590 266.9974 -113610.9710 1320.1351 3.0848 0.0000 35209.3937 -53204.3451 308.4828 -88413.7388 -53026.2209 308.4006 -11961.5470 350.2878 454472.3269 -7.6913 -9.4045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2780000 WRITING COORDINATES TO DCD FILE AT STEP 2780000 WRITING COORDINATES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART VELOCITIES SMD 2780100 -22.472 -4.83268 -23.1203 0 -0 48.4503 PRESSURE: 2780100 -11072.2 -92.1398 -72.5993 -92.1398 -12245.3 215.554 -89.9591 220.27 -13676.4 GPRESSURE: 2780100 694.467 -298.097 10.6693 135.615 -106.355 135.648 9.89439 125.406 -1591.57 PRESSAVG: 2780100 854.581 -62.7913 153.9 -62.7913 604.704 153.57 144.076 161.926 -1422.59 GPRESSAVG: 2780100 858.913 -55.8633 155.085 -70.5346 603.546 144.936 148.261 162.178 -1433.07 ENERGY: 2780100 6357.4329 12244.6253 5024.6898 255.6125 -113298.4882 990.9362 2.6061 0.0000 35189.0696 -53233.5158 308.3047 -88422.5854 -53042.2341 309.2023 -12331.3044 -334.4863 454682.7862 12.2300 9.7947 SMD 2780200 -22.5278 -4.8465 -23.2393 0 -0 56.6461 PRESSURE: 2780200 -11191.4 -49.4876 -178.455 -49.4876 -11824.5 -18.2364 -198.074 -26.9123 -13152.8 GPRESSURE: 2780200 967.016 -37.3057 -72.18 -82.1258 302.988 51.8633 92.7953 -96.1935 -1121.42 PRESSAVG: 2780200 863.613 -1.75776 102.905 -1.75776 456.731 23.0867 80.3703 27.1553 -1389.09 GPRESSAVG: 2780200 848.071 -3.0829 94.9669 2.39996 463.833 24.9675 86.8505 25.9743 -1373.64 ENERGY: 2780200 6309.6376 12147.5081 5027.0536 265.3256 -113364.0951 1073.7154 2.8100 0.0000 35318.5260 -53219.5188 309.4390 -88538.0447 -53028.9030 309.3719 -12056.2453 49.5286 453760.1407 -22.9139 -20.5788 LDB: ============= START OF LOAD BALANCING ============== 64721.3 LDB: ============== END OF LOAD BALANCING =============== 64721.3 SMD 2780300 -22.7498 -4.74141 -23.5468 0 -0 77.9442 PRESSURE: 2780300 -11371.5 74.2312 241.373 74.2312 -11553.9 166.746 217.632 161.948 -13501.2 GPRESSURE: 2780300 767.216 199.249 115.982 204.832 643.204 273.124 213.076 97.0232 -1294.94 PRESSAVG: 2780300 737.916 -6.6253 201.197 -6.6253 492.873 0.665396 178.871 -6.27419 -1254.01 GPRESSAVG: 2780300 750.295 -14.0046 210.889 -1.408 488.127 5.98742 165.648 -3.50849 -1257.96 ENERGY: 2780300 6307.1982 12180.1957 5012.3625 257.6436 -113286.1572 955.1762 2.0980 0.0000 35338.2620 -53233.2209 309.6119 -88571.4830 -53047.9997 309.4726 -12142.1931 38.4920 454570.7631 -7.7404 -6.5139 LDB: ============= START OF LOAD BALANCING ============== 64723.6 LDB: TIME 64723.6 LOAD: AVG 1.53644 MAX 1.582 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25477 LDB: TIME 64723.6 LOAD: AVG 1.53644 MAX 1.582 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25477 LDB: ============== END OF LOAD BALANCING =============== 64723.6 SMD 2780400 -22.8592 -4.40573 -23.7853 0 -0 94.4406 PRESSURE: 2780400 -12055.3 -145.694 423.903 -145.694 -12579.6 12.1522 400.496 7.34886 -13799.7 GPRESSURE: 2780400 217.271 168.155 448.219 103.652 -219.61 77.0486 226.356 -191.473 -1876.84 PRESSAVG: 2780400 844.394 -19.7611 85.5061 -19.7611 404.601 11.8851 60.8835 7.48808 -1254.93 GPRESSAVG: 2780400 849.927 1.4612 82.0748 -34.0867 402.757 22.0486 53.626 -1.21963 -1257.13 ENERGY: 2780400 6380.3143 12159.7047 5023.1704 250.5684 -113204.8959 956.1201 1.7209 0.0000 35139.2822 -53294.0148 307.8685 -88433.2971 -53105.2703 308.2408 -12811.5274 -626.3919 454945.5010 -1.9772 -1.4812 SMD 2780500 -22.6116 -4.44562 -23.6966 0 -0 88.2106 PRESSURE: 2780500 -10752.4 -182.492 230.941 -182.492 -11898.6 -230.937 203.263 -233.71 -13018.6 GPRESSURE: 2780500 1660.56 111.71 165.302 46.5262 861.382 -167.383 138.199 -109.809 -744.03 PRESSAVG: 2780500 837.758 58.7626 111.881 58.7626 499.957 14.2804 89.8006 13.9518 -1320.42 GPRESSAVG: 2780500 834.681 54.6277 122.411 60.3022 502.812 12.6231 96.5972 16.2808 -1324.89 ENERGY: 2780500 6331.8430 12204.7273 5012.7848 266.8118 -113594.6629 1424.4101 1.8436 0.0000 35076.1817 -53276.0605 307.3157 -88352.2422 -53091.4780 308.0047 -11889.8777 592.6380 454104.9333 5.7642 4.1996 SMD 2780600 -22.6843 -4.86899 -23.5478 0 -0 77.8038 PRESSURE: 2780600 -11415.2 -329.68 151.756 -329.68 -11805.5 -253.367 120.758 -251.824 -14106.5 GPRESSURE: 2780600 560.581 -52.6548 -133.942 -124.987 452.819 -55.8017 105.108 65.6404 -1672.26 PRESSAVG: 2780600 826.756 60.8916 201.157 60.8916 549.209 -20.8474 173.762 -21.2601 -1404.79 GPRESSAVG: 2780600 817.625 34.7969 184.96 68.5573 542.04 -28.1883 176.58 -24.0085 -1396.43 ENERGY: 2780600 6285.5123 12243.0202 5069.2776 246.2925 -113406.9483 976.6141 2.3460 0.0000 35311.0996 -53272.7861 309.3739 -88583.8856 -53086.5441 308.5671 -12442.4131 -219.6187 454956.5123 -9.6099 -12.2561 SMD 2780700 -22.4965 -4.9548 -23.5471 0 -0 77.6816 PRESSURE: 2780700 -11656.5 -156.396 51.9924 -156.396 -11515 16.4642 35.4079 21.722 -13465.9 GPRESSURE: 2780700 728.827 -79.6746 206.02 -96.4298 645.391 259.165 39.6718 121.553 -1256.45 PRESSAVG: 2780700 745.15 26.6095 7.00597 26.6095 569.757 58.3035 -14.7145 62.3886 -1373.69 GPRESSAVG: 2780700 750.119 42.5261 6.63755 31.4758 574.29 59.9339 -5.82794 55.8365 -1377.58 ENERGY: 2780700 6269.2391 12198.4961 5018.9865 255.9408 -113406.5914 1125.7177 0.8332 0.0000 35296.2815 -53241.0966 309.2441 -88537.3781 -53054.7422 308.7800 -12212.4953 39.2563 454627.4557 -19.5947 -17.7227 SMD 2780800 -22.1408 -4.65827 -23.5532 0 -0 78.0386 PRESSURE: 2780800 -11166.5 504.02 -95.3953 504.02 -11528.5 30.8769 -95.3094 36.6213 -14299.2 GPRESSURE: 2780800 1036.23 184.859 -78.8906 380.472 700.485 -77.8605 -46.1623 98.7831 -1987.72 PRESSAVG: 2780800 884.172 26.3961 83.2066 26.3961 597.077 -3.75434 75.8872 0.345309 -1484.51 GPRESSAVG: 2780800 890.384 23.4497 89.1202 10.2931 592.287 -8.34392 69.7252 9.55462 -1488.71 ENERGY: 2780800 6363.6722 12154.3676 5041.9033 260.7228 -113360.3678 1059.1948 0.6989 0.0000 35272.2967 -53207.5116 309.0339 -88479.8082 -53025.4809 308.7515 -12331.4044 -83.6681 454846.1328 -1.0855 -2.0114 SMD 2780900 -22.0435 -5.34139 -23.4026 0 -0 67.5069 PRESSURE: 2780900 -11577 74.0069 -60.338 74.0069 -11135.3 200.064 -65.7636 197.905 -12991.8 GPRESSURE: 2780900 494.246 7.70014 -23.6273 105.449 797.544 27.2196 -55.4999 -90.8866 -920.777 PRESSAVG: 2780900 885.639 97.6218 71.6137 97.6218 475.222 64.1566 70.2188 65.0993 -1345.41 GPRESSAVG: 2780900 880.244 101.409 66.8687 104.459 476.558 75.5323 69.9768 61.0344 -1340.42 ENERGY: 2780900 6366.0148 12202.4318 5057.0377 246.0571 -113238.0638 973.1622 0.5128 0.0000 35134.2508 -53258.5966 307.8245 -88392.8474 -53073.3354 307.7866 -11901.3658 123.6709 454080.1931 5.1511 5.4597 SMD 2781000 -22.3504 -5.06759 -23.4748 0 -0 72.4504 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2781000 -11133.8 209.42 27.6691 209.42 -11439.6 129.196 22.4042 115.427 -13238.6 GPRESSURE: 2781000 1105.28 107.092 -28.6698 122.784 772.49 15.5268 -123.894 73.8816 -941.421 PRESSAVG: 2781000 813.238 34.4632 77.0302 34.4632 513.928 88.9562 69.75 79.8887 -1356.53 GPRESSAVG: 2781000 813.793 23.1807 75.0163 39.5795 511.196 81.5524 82.5813 75.6806 -1356.6 TIMING: 2781000 CPU: 64695.4, 0.0232117/step Wall: 64695.4, 0.0232117/step, 20.7551 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2781000 6406.3522 12320.1836 5010.1992 236.0247 -113563.8012 1284.5023 1.2585 0.0000 35100.1101 -53205.1705 307.5253 -88305.2806 -53023.6904 308.8603 -11937.3055 312.1157 452664.0486 -9.7881 -10.5385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2781000 WRITING COORDINATES TO DCD FILE AT STEP 2781000 WRITING COORDINATES TO RESTART FILE AT STEP 2781000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2781000 FINISHED WRITING RESTART VELOCITIES SMD 2781100 -22.7126 -5.12742 -23.9981 0 -0 108.742 PRESSURE: 2781100 -11479.5 246.308 102.757 246.308 -11862.8 167.225 108.495 148.204 -13457.7 GPRESSURE: 2781100 749.749 26.4587 2.85423 65.891 407.035 244.01 39.4061 -64.0064 -1422.99 PRESSAVG: 2781100 976.046 60.4318 181.252 60.4318 587.623 56.1008 177.029 41.331 -1389.21 GPRESSAVG: 2781100 976.198 69.6976 186.307 62.0048 599.117 55.9409 156.261 49.3258 -1394.56 ENERGY: 2781100 6311.9424 12184.0210 5007.1418 255.1861 -113218.2193 1006.5116 2.2306 0.0000 35160.2961 -53290.8897 308.0526 -88451.1858 -53097.6209 308.3218 -12266.6770 -88.7365 453793.9592 58.1525 60.2518 SMD 2781200 -22.6085 -4.79437 -23.9904 0 -0 108.134 PRESSURE: 2781200 -11014.3 201.276 152.12 201.276 -11345 0.249369 172.402 -22.5005 -13375.3 GPRESSURE: 2781200 1032.35 264.653 156.221 202.444 534.017 -14.1926 197.111 -192.182 -1235.6 PRESSAVG: 2781200 880.844 -17.509 95.7209 -17.509 513.456 -59.8998 106.641 -80.1515 -1417.73 GPRESSAVG: 2781200 880.306 -24.401 100.463 -19.4876 509.033 -56.6135 111.786 -77.3023 -1413.38 ENERGY: 2781200 6402.2214 12267.5141 4979.2958 239.7971 -113133.5918 966.6507 2.2055 0.0000 35040.8386 -53235.0686 307.0060 -88275.9071 -53052.0150 307.8841 -11911.5593 110.2544 454664.0823 -7.8087 -8.0148 SMD 2781300 -22.3323 -4.63991 -23.4459 0 -0 70.2381 PRESSURE: 2781300 -11034.8 -220.873 170.546 -220.873 -11480.1 -52.995 192.893 -69.2187 -12925.5 GPRESSURE: 2781300 1268.67 -175.585 109.844 -150.341 874.538 -194.757 123.906 -162.687 -637.556 PRESSAVG: 2781300 822.567 22.7501 116.486 22.7501 528.697 7.71443 138.013 -11.2999 -1311.47 GPRESSAVG: 2781300 824.245 47.2863 116.117 17.0934 534.576 7.11101 145.219 -11.2759 -1313.16 ENERGY: 2781300 6277.9398 12398.8202 4960.6448 257.5615 -113392.0008 1158.4017 2.0476 0.0000 35214.0035 -53122.5818 308.5232 -88336.5852 -52929.7453 308.8127 -11813.4551 501.8833 453554.3817 13.2644 15.2189 SMD 2781400 -22.0791 -4.6417 -23.181 0 -0 51.7586 PRESSURE: 2781400 -11852.6 -175.367 159.739 -175.367 -13070.4 300.397 171.568 295.581 -14279.1 GPRESSURE: 2781400 401.555 -253.583 217.105 -266.19 -381.103 351.102 155.912 200.607 -1865.64 PRESSAVG: 2781400 727.411 -2.08359 104.043 -2.08359 504.955 40.0412 120.878 29.0413 -1219.62 GPRESSAVG: 2781400 731.599 -10.6295 93.3618 4.08653 505.561 51.9369 124.516 18.7223 -1219.57 ENERGY: 2781400 6421.4283 12332.4758 5004.2701 251.2969 -113425.9892 1022.6416 1.0443 0.0000 35283.9016 -53108.9305 309.1356 -88392.8321 -52919.6778 309.8714 -13067.3690 -615.0643 454101.5619 4.2497 5.8635 SMD 2781500 -21.8192 -4.95048 -23.3957 0 -0 66.6101 PRESSURE: 2781500 -11248.5 192.344 349.655 192.344 -11729.1 79.0821 349.833 74.6123 -13654.6 GPRESSURE: 2781500 757.852 51.6795 508.431 123.494 284.039 92.9705 367.283 109.662 -1597.54 PRESSAVG: 2781500 697.922 8.14297 188.329 8.14297 459.786 136.782 189.731 133.303 -1120.35 GPRESSAVG: 2781500 693.415 -5.81326 194.668 8.52888 450.481 118.072 174.733 140.078 -1121 ENERGY: 2781500 6419.8529 12239.2100 5087.3901 216.4419 -112977.8836 811.2384 0.9605 0.0000 35112.2985 -53090.4913 307.6321 -88202.7898 -52908.2839 309.5515 -12210.7132 -185.2170 454115.2624 12.4518 7.6321 SMD 2781600 -21.815 -4.88122 -23.3515 0 -0 63.4711 PRESSURE: 2781600 -11703.6 -333.233 119.031 -333.233 -12037.1 124.384 119.512 116.093 -13496.9 GPRESSURE: 2781600 547.109 -221.248 110.044 -165.227 200.134 142.326 115.623 103.05 -1487.88 PRESSAVG: 2781600 766.331 -72.6061 75.9982 -72.6061 410.812 113.739 73.1317 106.961 -1180.73 GPRESSAVG: 2781600 765.234 -59.3974 79.0586 -69.6136 412.52 111.528 84.7253 111.999 -1177.5 ENERGY: 2781600 6352.9792 12327.9445 5000.5758 253.5168 -113532.6983 1124.9365 0.8129 0.0000 35306.4930 -53165.4396 309.3335 -88471.9326 -52984.1252 309.6123 -12412.5280 -246.8777 454187.5884 -1.1965 0.0855 SMD 2781700 -22.1981 -4.91104 -23.1313 0 -0 48.1036 PRESSURE: 2781700 -12128.3 -105.26 97.4904 -105.26 -11907.1 152.051 101.214 140.053 -13669.1 GPRESSURE: 2781700 275.279 -151.725 -7.95256 41.4566 380.277 85.6312 -51.2331 174.385 -1489.04 PRESSAVG: 2781700 690.642 -116.461 195.784 -116.461 427.219 -42.6559 193.833 -52.9822 -1182.63 GPRESSAVG: 2781700 695.914 -113.77 198.292 -124.798 427.314 -41.8789 187.073 -53.3663 -1180.35 ENERGY: 2781700 6378.8845 12299.2416 5085.2313 248.4025 -113100.3391 1048.8894 0.8416 0.0000 34874.1335 -53164.7146 305.5455 -88038.8481 -52987.0946 308.7700 -12568.1768 -277.8274 454666.8845 -21.5882 -19.0412 SMD 2781800 -22.6525 -4.91828 -23.0713 0 -0 43.8609 PRESSURE: 2781800 -10905.7 -306.03 16.3633 -306.03 -11499.4 113.785 23.3016 106.839 -12402.5 GPRESSURE: 2781800 1400.98 -111.796 105.966 -190.082 802.517 -100.255 100.217 -28.4674 -332.822 PRESSAVG: 2781800 656.059 11.282 146.837 11.282 473.235 54.1564 153.059 44.9301 -1099.4 GPRESSAVG: 2781800 653.438 2.83071 134.681 12.626 477.242 57.6064 150.655 37.6181 -1107.85 ENERGY: 2781800 6258.5201 12238.3970 5014.3313 239.9500 -113608.7968 1416.6040 0.5773 0.0000 35357.1317 -53083.2854 309.7772 -88440.4170 -52892.0017 309.4962 -11602.5115 623.5585 453544.8339 9.9642 7.6096 SMD 2781900 -23.0609 -4.63723 -23.3322 0 -0 61.919 PRESSURE: 2781900 -12150.8 130.203 356.608 130.203 -11990 148.895 377.427 133.569 -13770.8 GPRESSURE: 2781900 371.849 136.482 360.208 222.589 -83.3585 32.0801 394.055 14.7958 -1524.41 PRESSAVG: 2781900 712.122 6.20723 138.964 6.20723 530.072 -33.3653 152.561 -43.1409 -1161.16 GPRESSAVG: 2781900 710.685 5.2377 147.615 4.89917 526.204 -30.3729 164.081 -44.2528 -1151.63 ENERGY: 2781900 6394.5235 12124.5600 5035.9519 235.2210 -113095.5699 1032.7884 1.5199 0.0000 35274.0870 -52996.9182 309.0496 -88271.0052 -52817.5227 309.1103 -12637.2019 -411.9749 454955.2894 27.0128 28.4206 SMD 2782000 -22.9939 -4.81273 -23.9738 0 -0 106.429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2782000 -10948.6 84.0505 343.165 84.0505 -11121.3 -267.77 357.238 -284.437 -12700.3 GPRESSURE: 2782000 1276.36 266.423 397.916 76.9177 1048.75 -16.1461 314.221 -39.6877 -710.833 PRESSAVG: 2782000 761.184 91.9542 170.418 91.9542 573.168 110.891 187.077 94.2262 -1356.62 GPRESSAVG: 2782000 758.471 93.6582 167.692 96.0848 584.128 118.642 176.255 99.1948 -1358.91 TIMING: 2782000 CPU: 64718.8, 0.0233038/step Wall: 64718.8, 0.0233038/step, 20.831 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2782000 6298.9141 12279.1675 5004.9030 247.0088 -113231.1753 1160.0202 1.3805 0.0000 35322.0558 -52917.7254 309.4699 -88239.7812 -52731.7531 308.9879 -11590.0542 538.0931 453691.4964 -7.4239 -5.4386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2782000 WRITING COORDINATES TO DCD FILE AT STEP 2782000 WRITING COORDINATES TO RESTART FILE AT STEP 2782000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2782000 FINISHED WRITING RESTART VELOCITIES SMD 2782100 -22.7772 -4.8699 -23.5826 0 -0 79.1813 PRESSURE: 2782100 -11523.6 18.3248 131.286 18.3248 -11314.6 62.6149 161.107 52.3492 -13343.5 GPRESSURE: 2782100 853.627 70.238 69.6023 24.1288 802.201 184.597 331.536 120.839 -1063.14 PRESSAVG: 2782100 658.527 70.1746 232.568 70.1746 460.058 44.8749 257.825 28.8344 -1238.95 GPRESSAVG: 2782100 654.437 79.2802 230.149 68.7454 457.714 37.3602 257.588 28.0952 -1241.14 ENERGY: 2782100 6363.3960 12154.6816 5020.4260 236.1353 -113190.4781 1114.5154 3.7711 0.0000 35325.2423 -52972.3103 309.4978 -88297.5526 -52788.4434 309.3206 -12060.5573 197.5625 453615.1842 -40.1223 -42.9964 SMD 2782200 -22.4049 -5.08834 -23.2061 0 -0 52.9491 PRESSURE: 2782200 -11585.3 48.3523 458.178 48.3523 -12264.4 -167.245 488.303 -173.701 -13783.8 GPRESSURE: 2782200 809.415 157.669 422.408 45.3001 122.908 -110.081 419.82 20.6677 -1424.89 PRESSAVG: 2782200 758.113 65.4619 239.801 65.4619 543.092 100.571 269.485 92.6231 -1211.62 GPRESSAVG: 2782200 767.489 54.8812 236.526 69.3863 542.87 96.1532 268.285 92.8354 -1213.46 ENERGY: 2782200 6340.3719 12243.4524 4990.2126 242.7027 -113102.0273 992.4470 2.3635 0.0000 35273.6195 -53016.8577 309.0455 -88290.4772 -52834.8501 308.9507 -12544.5068 -164.1897 454606.9002 29.8604 32.3010 SMD 2782300 -22.1244 -4.95156 -23.1892 0 -0 51.7081 PRESSURE: 2782300 -11430.8 253.346 389.811 253.346 -11553.2 28.9174 410.58 17.0163 -13546 GPRESSURE: 2782300 996.772 103.919 329.397 134.934 801.084 124.008 289.427 89.1651 -1227.95 PRESSAVG: 2782300 747.798 80.1304 238.108 80.1304 537.887 122.848 261.089 114.124 -1299.37 GPRESSAVG: 2782300 742.626 88.014 235.95 75.2807 538.09 124.852 266.411 106.421 -1302.55 ENERGY: 2782300 6416.0062 12289.3563 4991.8534 258.8863 -113324.9189 1178.7490 2.5149 0.0000 35155.6733 -53031.8795 308.0121 -88187.5528 -52857.2102 309.2080 -12176.6773 189.9687 454971.7033 -4.5606 -7.2770 SMD 2782400 -21.8814 -5.13187 -23.0867 0 -0 44.5172 PRESSURE: 2782400 -11343 180.54 311.666 180.54 -11607.7 -335.215 323.886 -348.848 -13416.9 GPRESSURE: 2782400 961.394 -2.99456 165.955 -53.6791 888.745 -64.3049 247.222 -176.375 -1184.06 PRESSAVG: 2782400 797.319 84.3765 176.099 84.3765 503.734 129.453 188.407 116.574 -1310.46 GPRESSAVG: 2782400 795.497 75.2315 175.325 84.1438 500.481 136.091 189.852 123.831 -1308.97 ENERGY: 2782400 6381.8981 12170.5832 4981.2263 251.6604 -113346.2098 1306.7324 1.8981 0.0000 35212.1269 -53040.0844 308.5068 -88252.2113 -52859.4682 309.5679 -12122.5265 222.0250 455465.4719 -3.1344 -4.3298 SMD 2782500 -21.5077 -5.0505 -23.3661 0 -0 63.8608 PRESSURE: 2782500 -11594.3 206.38 288.878 206.38 -12153.3 -31.0156 296.211 -34.4788 -13761.2 GPRESSURE: 2782500 664.193 281.672 239.269 337.013 384.389 174.021 324.011 34.9796 -1413.49 PRESSAVG: 2782500 687.08 19.7826 194.799 19.7826 618.816 97.0762 204.5 89.1007 -1273.44 GPRESSAVG: 2782500 685.149 26.5799 206.339 16.0642 621.924 95.4927 206.576 78.0269 -1276.17 ENERGY: 2782500 6434.7923 12182.1172 5012.3254 250.0383 -113321.1411 1165.6712 1.3858 0.0000 35270.6142 -53004.1966 309.0192 -88274.8109 -52819.4332 309.0024 -12502.9506 -121.6374 455814.6904 10.8188 10.3020 SMD 2782600 -21.5874 -5.21411 -23.5873 0 -0 79.1543 PRESSURE: 2782600 -11553.4 163.055 301.813 163.055 -11696.3 294.095 300.924 298.885 -13545.4 GPRESSURE: 2782600 743.831 -2.74361 348.636 107.504 669.604 229.238 349.663 77.1371 -1455.41 PRESSAVG: 2782600 792.643 -30.3575 167.108 -30.3575 554.154 92.1534 169.77 94.018 -1240.15 GPRESSAVG: 2782600 797.381 -35.078 166.135 -20.2937 548.062 83.4012 167.774 106.704 -1235.55 ENERGY: 2782600 6449.4264 12250.5403 4952.0964 237.5719 -113374.8120 1253.2931 0.5731 0.0000 35254.4899 -52976.8209 308.8779 -88231.3108 -52793.6009 309.5221 -12265.0271 -13.9931 455312.2401 35.5481 36.6301 SMD 2782700 -21.9955 -5.00505 -22.9946 0 -0 37.9063 PRESSURE: 2782700 -11872 -221.388 122.478 -221.388 -12242.8 6.1044 127.709 7.84246 -13929.9 GPRESSURE: 2782700 475.756 -218.195 194.731 -285.433 38.3957 -30.3678 282.173 252.223 -1796.88 PRESSAVG: 2782700 763.309 10.2337 181.616 10.2337 431.513 160.406 183.339 164.451 -1317.83 GPRESSAVG: 2782700 761.827 16.3978 183.672 3.84994 426.972 171.284 181.397 157.742 -1315.38 ENERGY: 2782700 6439.4411 12349.6493 5016.6691 248.1019 -113190.9881 1115.5946 0.6022 0.0000 35048.8946 -52972.0353 307.0766 -88020.9299 -52789.4413 308.9992 -12681.5763 -427.5767 455714.0204 -41.0032 -42.1927 SMD 2782800 -21.8504 -4.39953 -23.0739 0 -0 43.3476 PRESSURE: 2782800 -11362.8 48.7036 431.541 48.7036 -11955.7 -60.0165 435.589 -54.8724 -12790.8 GPRESSURE: 2782800 705.568 88.1699 369.023 -67.1545 162.504 -114.761 378.618 100.334 -908.476 PRESSAVG: 2782800 670.706 12.4369 110.774 12.4369 475.394 97.1985 117.475 98.8069 -1125.99 GPRESSAVG: 2782800 667.086 15.0121 98.9974 14.2519 476.681 96.6268 119.709 104.193 -1126.74 ENERGY: 2782800 6453.1714 12293.8148 4970.4416 228.3030 -113058.5904 880.5144 1.0156 0.0000 35309.1919 -52922.1376 309.3572 -88231.3295 -52741.1040 309.4195 -12036.4085 -13.4679 455772.9224 6.7033 5.6763 SMD 2782900 -22.2157 -4.28342 -22.7758 0 -0 22.5644 PRESSURE: 2782900 -11753.1 -17.3081 -212.765 -17.3081 -11456.4 -22.8847 -212.477 -22.0574 -13618.4 GPRESSURE: 2782900 604.692 16.6577 -23.0768 71.9737 350.712 87.907 21.4457 114.074 -1379.01 PRESSAVG: 2782900 741.138 -126.385 99.1127 -126.385 583.413 -3.93813 98.812 1.804 -1244.26 GPRESSAVG: 2782900 747.479 -123.559 95.1344 -123.455 582.32 -7.94451 105.559 -2.22215 -1244.01 ENERGY: 2782900 6447.1948 12329.7452 5006.3291 256.0113 -113327.3355 1127.7278 0.7813 0.0000 35084.8336 -53074.7123 307.3915 -88159.5459 -52896.5086 309.1401 -12275.9543 -141.2023 454531.3412 26.7639 28.5975 SMD 2783000 -22.7494 -4.0141 -22.904 0 -0 31.4073 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2783000 -11400.3 253.859 123.139 253.859 -11398.8 151.661 123.386 158.07 -12996.6 GPRESSURE: 2783000 904.041 98.4414 123.444 264.941 779.448 7.61943 187.162 80.5284 -862.055 PRESSAVG: 2783000 692.39 -40.69 8.75913 -40.69 645.205 64.4134 8.22209 69.3784 -1362.59 GPRESSAVG: 2783000 693.214 -44.7681 25.3803 -43.68 649.002 60.2915 5.35745 73.985 -1366.81 TIMING: 2783000 CPU: 64742, 0.0232565/step Wall: 64742, 0.0232565/step, 20.7822 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2783000 6318.9317 12214.0493 4938.9695 234.7782 -113471.4575 1432.8978 1.3050 0.0000 35108.9042 -53221.6218 307.6024 -88330.5260 -53032.8187 308.4472 -11931.9022 273.8115 454643.9079 -8.3309 -8.1964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2783000 WRITING COORDINATES TO DCD FILE AT STEP 2783000 WRITING COORDINATES TO RESTART FILE AT STEP 2783000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2783000 FINISHED WRITING RESTART VELOCITIES SMD 2783100 -23.0193 -4.58539 -23.3664 0 -0 63.4589 PRESSURE: 2783100 -11531.1 -11.0013 -27.8766 -11.0013 -11323.7 -67.3611 -22.6267 -63.1359 -13133.1 GPRESSURE: 2783100 898.791 -79.3362 11.8709 74.6017 716.257 -91.6883 -22.0785 1.52668 -1149.75 PRESSAVG: 2783100 652.107 83.6746 208.163 83.6746 571.618 5.4136 209.388 9.66409 -1201.63 GPRESSAVG: 2783100 655.355 74.8729 206.269 78.9538 564.247 12.0763 208.711 -3.49888 -1197.18 ENERGY: 2783100 6324.7816 12353.1935 4963.0422 249.6754 -113179.0206 1046.4566 2.1419 0.0000 35000.3663 -53239.3631 306.6514 -88239.7294 -53050.8500 307.7225 -11995.9966 155.0997 455076.2708 7.3662 7.4725 SMD 2783200 -22.8863 -4.80059 -23.6317 0 -0 81.8225 PRESSURE: 2783200 -11395.1 -79.6402 -122.061 -79.6402 -11531.1 -203.482 -110.46 -211.532 -13850.2 GPRESSURE: 2783200 981.646 111.001 -67.1319 46.4117 705.816 -137.771 -37.0452 -152.324 -1534.15 PRESSAVG: 2783200 772.369 -62.7786 -33.9875 -62.7786 455.596 10.0767 -21.7841 6.68344 -1258.58 GPRESSAVG: 2783200 762.773 -63.7453 -32.487 -50.8343 467.471 8.66154 -32.9431 21.8718 -1256.99 ENERGY: 2783200 6384.0445 12351.3334 4992.5779 236.4668 -113555.7431 1216.2104 1.4123 0.0000 35218.3449 -53155.3529 308.5612 -88373.6978 -52969.5486 307.8606 -12258.7836 51.1054 455382.1238 -10.2044 -8.9146 SMD 2783300 -22.5896 -4.37755 -23.2478 0 -0 55.0796 PRESSURE: 2783300 -11946.2 279.183 -191.539 279.183 -11621.5 260.32 -182.474 245.939 -13825.8 GPRESSURE: 2783300 644.944 182.144 12.2666 12.6331 759.215 273.307 -94.4343 153.805 -1509.11 PRESSAVG: 2783300 713.742 12.2665 21.2076 12.2665 437.334 -2.53665 29.5394 -15.0977 -1121.54 GPRESSAVG: 2783300 717.958 15.296 12.1031 0.173753 426.161 -5.00481 42.4492 -17.0085 -1121.89 ENERGY: 2783300 6321.6692 12233.0931 5007.5989 256.3024 -113272.4009 1110.9243 2.5168 0.0000 35271.9157 -53068.3805 309.0306 -88340.2962 -52886.2560 308.6730 -12464.4825 -34.9835 455141.0966 9.8467 7.4088 SMD 2783400 -22.4779 -4.39369 -22.5045 0 -0 3.36912 PRESSURE: 2783400 -11825.8 -39.5873 -254.893 -39.5873 -12133.8 -18.7421 -245.464 -22.7379 -13230.5 GPRESSURE: 2783400 430.773 68.5207 22.8247 -175.231 74.7735 113.715 -195.582 26.847 -1160.3 PRESSAVG: 2783400 676.838 10.5226 28.5335 10.5226 317.732 82.6107 36.3635 73.8972 -1079.7 GPRESSAVG: 2783400 671.941 15.944 27.2505 5.66648 311.543 83.2855 30.6787 68.39 -1078.5 ENERGY: 2783400 6453.0256 12323.3696 5053.5446 242.0186 -113050.7527 1011.7898 1.3758 0.0000 35001.3109 -52964.3179 306.6597 -87965.6287 -52782.4199 308.7972 -12396.7059 -218.2498 455889.1685 -28.3780 -31.6725 SMD 2783500 -22.707 -4.32546 -22.5454 0 -0 6.14467 PRESSURE: 2783500 -10915.2 -176.226 -300.075 -176.226 -11689.3 128.854 -288.227 132.246 -13283.8 GPRESSURE: 2783500 1249.15 -96.785 -254.868 -208.964 561.223 -85.3806 -40.0361 -22.594 -1242.47 PRESSAVG: 2783500 776.46 -67.7755 -74.938 -67.7755 434.777 25.6775 -65.3986 27.0257 -1212.97 GPRESSAVG: 2783500 784.306 -80.0054 -70.8706 -60.2996 441.322 24.6677 -65.3484 30.9027 -1221.4 ENERGY: 2783500 6481.9972 12349.0627 5004.7449 240.1893 -113660.9259 1282.8719 1.6481 0.0000 35301.3050 -52999.1067 309.2881 -88300.4117 -52820.2952 309.3394 -11962.7535 189.2997 454405.1753 -0.5784 1.4094 SMD 2783600 -22.7689 -4.62709 -23.3419 0 -0 61.4092 PRESSURE: 2783600 -11813.3 293.235 -112.585 293.235 -12441.4 -242.788 -102.36 -247.896 -13974.4 GPRESSURE: 2783600 248.149 148.013 -22.5819 189.818 -185.933 -288.145 -96.1798 -170.389 -1767.77 PRESSAVG: 2783600 742.198 -88.8893 -86.4075 -88.8893 400.876 -71.2501 -71.5481 -73.5391 -1178.1 GPRESSAVG: 2783600 741.732 -78.3025 -83.2312 -80.6543 405.554 -74.5721 -76.3418 -64.0353 -1180.71 ENERGY: 2783600 6414.5078 12363.9021 4988.7004 252.3395 -113283.7060 958.4615 1.7409 0.0000 35356.1277 -52947.9259 309.7684 -88304.0536 -52758.5332 310.3624 -12743.0411 -568.5192 455516.1710 -11.6759 -11.1412 SMD 2783700 -22.8625 -4.74268 -23.6905 0 -0 85.5628 PRESSURE: 2783700 -11122 -202.617 -3.28709 -202.617 -11558.5 257.416 -0.922135 249.932 -12837.3 GPRESSURE: 2783700 1212.32 -79.0782 178.705 -98.6252 762.68 159.295 74.8461 283.276 -644.989 PRESSAVG: 2783700 653.68 -124.522 12.1749 -124.522 503.66 97.9273 18.0803 91.7756 -1092.64 GPRESSAVG: 2783700 651.054 -110.284 10.9339 -126.437 509.259 99.5005 32.3919 82.6094 -1085.38 ENERGY: 2783700 6371.6055 12207.8528 5041.1122 242.5689 -113650.1911 1349.3325 1.5696 0.0000 35541.5704 -52894.5792 311.3931 -88436.1496 -52705.3383 309.9626 -11839.2751 443.3381 454999.9939 21.5653 24.9775 SMD 2783800 -23.2861 -4.62967 -23.7294 0 -0 88.1985 PRESSURE: 2783800 -11612.1 -30.3193 -158.34 -30.3193 -11824.9 110.853 -158.327 106.84 -12909.2 GPRESSURE: 2783800 781.535 109.137 -169.404 50.5996 481.367 -0.558516 -245.103 126.071 -773.746 PRESSAVG: 2783800 729.422 -38.7512 -26.6318 -38.7512 408.011 78.7406 -24.3653 77.2958 -1176.8 GPRESSAVG: 2783800 735.435 -68.5137 -20.1225 -32.8602 400.38 79.5464 -36.9867 75.2877 -1174.35 ENERGY: 2783800 6471.9552 12324.8132 4966.9279 246.9935 -113435.1574 1391.5222 2.1521 0.0000 35283.4763 -52747.3169 309.1319 -88030.7932 -52562.3901 310.1147 -12115.3752 163.0517 455594.6868 -13.1235 -12.8455 SMD 2783900 -23.6163 -4.75037 -23.7873 0 -0 92.1477 PRESSURE: 2783900 -12187.7 -199.261 367.512 -199.261 -12963.3 143.359 373.604 134.609 -13549.9 GPRESSURE: 2783900 354.1 -107.724 314.901 -35.57 -298.658 -79.2137 124.775 41.4411 -1287.84 PRESSAVG: 2783900 719.693 -110.199 36.0103 -110.199 339.532 82.5209 39.1366 76.8509 -1037.75 GPRESSAVG: 2783900 709.462 -98.7853 32.9168 -117.19 345.113 79.0043 32.982 74.8056 -1038.35 ENERGY: 2783900 6397.1213 12223.8721 4951.3749 268.4411 -112943.1280 953.2249 2.1194 0.0000 35343.1559 -52803.8184 309.6548 -88146.9743 -52618.5597 310.4488 -12900.2871 -410.7992 456339.6758 7.1584 5.4083 SMD 2784000 -22.712 -4.51885 -23.6521 0 -0 82.6866 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2784000 -11963.7 0.686572 -174.875 0.686572 -12557.4 156.085 -176.041 152.371 -13444.6 GPRESSURE: 2784000 499.953 -95.3922 8.2496 -170.908 93.5934 280.701 -4.93893 137.306 -1299.38 PRESSAVG: 2784000 665.274 -121.247 28.5848 -121.247 417.876 44.6052 33.4315 35.9625 -1064.45 GPRESSAVG: 2784000 669.22 -120.818 33.0564 -126.643 405.325 54.9148 46.5422 45.0585 -1068.24 TIMING: 2784000 CPU: 64765.3, 0.0232458/step Wall: 64765.3, 0.0232458/step, 20.7662 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2784000 6440.2207 12323.2139 4927.7530 242.1326 -113398.4994 1239.4895 0.7508 0.0000 35481.3950 -52743.5439 310.8659 -88224.9389 -52551.8208 310.2506 -12655.2602 -235.2765 456105.9296 6.2333 2.1010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2784000 WRITING COORDINATES TO DCD FILE AT STEP 2784000 WRITING COORDINATES TO RESTART FILE AT STEP 2784000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2784000 FINISHED WRITING RESTART VELOCITIES SMD 2784100 -21.8589 -4.59129 -22.8344 0 -0 25.8063 PRESSURE: 2784100 -11246 -126.975 36.8364 -126.975 -11567.2 105.853 30.2454 100.307 -12668.6 GPRESSURE: 2784100 713.291 -171.928 188.955 15.0654 336.115 -67.6473 150.397 96.4251 -853.982 PRESSAVG: 2784100 751.422 -33.7576 84.6763 -33.7576 437.169 79.0388 81.8368 76.3355 -1228.87 GPRESSAVG: 2784100 737.366 -29.1158 81.2361 -30.3924 445.262 69.5959 80.2493 68.3746 -1234.09 ENERGY: 2784100 6443.4862 12320.5332 4971.6327 240.4145 -113101.2497 1167.0141 1.2236 0.0000 35204.4290 -52752.5165 308.4393 -87956.9455 -52576.2658 310.0726 -11827.2879 65.1415 456289.2322 -13.4263 -17.1552 SMD 2784200 -21.7796 -4.96551 -23.3664 0 -0 62.6987 PRESSURE: 2784200 -11352 -363.349 -99.2125 -363.349 -11422.8 -101.547 -119.729 -100.488 -12838 GPRESSURE: 2784200 740.541 -366.183 168.937 -236.648 417.139 67.8438 143.286 64.7889 -897.963 PRESSAVG: 2784200 743.805 -46.8024 -41.7846 -46.8024 388.8 -52.8366 -54.6751 -54.9902 -1174.49 GPRESSAVG: 2784200 748.482 -51.8923 -37.7078 -46.332 394.691 -52.8354 -61.0767 -51.8622 -1163.64 ENERGY: 2784200 6461.9020 12236.9076 5030.5581 236.6710 -113298.2624 1279.6462 1.4368 0.0000 35294.4020 -52756.7388 309.2276 -88051.1408 -52578.6489 309.7115 -11870.9575 86.5725 456256.4705 -13.9630 -6.8223 LDB: ============= START OF LOAD BALANCING ============== 64814.3 LDB: ============== END OF LOAD BALANCING =============== 64814.3 SMD 2784300 -22.4079 -5.32744 -23.3856 0 -0 63.9608 PRESSURE: 2784300 -11185.4 -13.7086 -329.389 -13.7086 -11789.2 360.976 -350.713 356.765 -13088.1 GPRESSURE: 2784300 674.461 -127.939 -22.9797 -44.5751 655.772 187.809 -34.6285 330.724 -1147.18 PRESSAVG: 2784300 751.751 -125.607 115.171 -125.607 484.691 -74.9979 94.8923 -73.9554 -1172.78 GPRESSAVG: 2784300 762.295 -124.566 109.086 -118.1 487.024 -76.8057 99.3416 -76.5329 -1170.85 ENERGY: 2784300 6410.6335 12346.1542 4988.7970 263.0275 -113225.8583 1132.6393 1.1503 0.0000 35244.0775 -52839.3791 308.7867 -88083.4566 -52657.7792 310.3779 -12020.8827 61.0184 456305.2634 21.2214 26.1551 LDB: ============= START OF LOAD BALANCING ============== 64816.6 LDB: TIME 64816.6 LOAD: AVG 1.54493 MAX 1.59264 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26412 LDB: TIME 64816.6 LOAD: AVG 1.54493 MAX 1.59264 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26412 LDB: ============== END OF LOAD BALANCING =============== 64816.6 SMD 2784400 -22.6455 -5.06555 -23.5583 0 -0 75.8925 PRESSURE: 2784400 -11999.7 -74.8833 -11.6785 -74.8833 -11986.4 23.8904 -32.0581 18.6315 -13978.4 GPRESSURE: 2784400 184.029 -85.3052 29.3393 -45.6634 494.671 158.064 -256.94 75.4387 -1756.08 PRESSAVG: 2784400 711.656 -84.2049 -22.8649 -84.2049 462.141 -79.3191 -42.4446 -84.2562 -1256.12 GPRESSAVG: 2784400 711.029 -78.9776 -17.6456 -91.42 458.952 -77.9683 -45.6721 -90.2708 -1258.08 ENERGY: 2784400 6452.5392 12475.6707 5004.5237 253.8913 -113046.6644 973.6667 1.2715 0.0000 35041.9852 -52843.1161 307.0161 -87885.1013 -52661.1465 309.8992 -12654.8350 -359.1250 455195.1246 -27.4427 -29.3656 SMD 2784500 -22.8848 -4.65858 -23.6993 0 -0 85.6206 PRESSURE: 2784500 -11836.6 -54.1779 98.5644 -54.1779 -12208.6 16.5055 86.5745 17.8771 -13715.2 GPRESSURE: 2784500 879.861 136.951 131.606 -35.0449 601.525 11.3029 173.902 -27.6716 -1269.63 PRESSAVG: 2784500 768.863 -119.227 52.4187 -119.227 468.09 -45.2066 36.66 -45.4127 -1240.83 GPRESSAVG: 2784500 768.854 -113.604 48.2646 -127.355 469.962 -46.5027 45.7229 -43.9318 -1234.43 ENERGY: 2784500 6531.4171 12117.4525 5042.7321 258.1403 -113208.9488 1180.0518 1.4233 0.0000 35352.2841 -52725.4474 309.7347 -88077.7316 -52544.6980 309.5298 -12586.7861 70.5857 454488.9241 -1.2909 1.4624 SMD 2784600 -23.0056 -4.56875 -23.727 0 -0 87.4768 PRESSURE: 2784600 -11082.5 105.891 312.594 105.891 -11934.7 -13.1003 310.446 -20.1 -13164.1 GPRESSURE: 2784600 990.683 122.587 430.064 -98.2794 614.539 133.053 286.499 -59.5703 -949.809 PRESSAVG: 2784600 711.925 -70.3371 98.8455 -70.3371 463.109 -1.87084 94.5956 -4.2313 -1157.02 GPRESSAVG: 2784600 702.958 -77.8595 98.0822 -72.2699 460.4 0.0910828 79.1425 -1.83253 -1171.22 ENERGY: 2784600 6540.3340 12139.7834 4989.7248 249.1582 -113449.2414 1220.2127 0.7594 0.0000 35578.5817 -52730.6872 311.7174 -88309.2689 -52540.3455 310.2004 -12060.4324 218.4713 454052.6748 6.0052 -2.6219 SMD 2784700 -23.0867 -4.72466 -23.4166 0 -0 65.8365 PRESSURE: 2784700 -11949 213.271 168.144 213.271 -12144.2 -184.035 169.535 -189.616 -13821.4 GPRESSURE: 2784700 225.928 29.278 272.991 114.892 174.224 -212.947 106.494 -138.271 -1711.57 PRESSAVG: 2784700 752.708 -41.634 220.408 -41.634 510.431 33.7277 222.725 25.2321 -1303.89 GPRESSAVG: 2784700 760.168 -49.1625 226.467 -39.9237 500.538 30.9153 229.587 24.6109 -1305.72 ENERGY: 2784700 6477.4521 12238.7078 5027.1252 256.5742 -113112.4804 908.1124 0.9267 0.0000 35543.9182 -52659.6638 311.4137 -88203.5820 -52475.1868 310.4729 -12638.1888 -437.1387 454670.7713 -13.5837 -15.0049 SMD 2784800 -22.6857 -4.90244 -23.2171 0 -0 51.907 PRESSURE: 2784800 -11022.9 591.172 168.744 591.172 -11661.2 281.681 176.757 281.074 -12623.3 GPRESSURE: 2784800 931.04 463.403 109.893 166.209 594.988 -9.63392 115.08 134.179 -730.481 PRESSAVG: 2784800 646.623 85.3544 52.4775 85.3544 485.854 -70.3097 59.2993 -69.7467 -1179.73 GPRESSAVG: 2784800 643.084 89.778 51.5042 82.6201 489.945 -70.0443 57.021 -63.4878 -1168.28 ENERGY: 2784800 6525.6626 12244.7216 5005.2242 256.2890 -112998.1698 1049.5810 0.8669 0.0000 35304.3394 -52611.4852 309.3147 -87915.8246 -52432.0329 310.6304 -11769.1364 265.1823 454472.8003 -15.7517 -11.7504 SMD 2784900 -22.1419 -4.90418 -23.3707 0 -0 62.5122 PRESSURE: 2784900 -10913.6 217.617 -14.5992 217.617 -11222.1 366.542 -15.7515 365.947 -12751.6 GPRESSURE: 2784900 1170.4 -106.592 29.5441 63.1286 1017.56 37.247 -7.69856 97.9574 -614.414 PRESSAVG: 2784900 804.548 123.736 93.6509 123.736 423.447 29.0543 99.806 26.0466 -1175.54 GPRESSAVG: 2784900 802.835 131.134 91.2115 129.348 418.741 24.9132 98.5983 23.1457 -1174.62 ENERGY: 2784900 6448.0224 12362.5993 5029.3059 249.2894 -113375.6861 1390.1543 0.9254 0.0000 35362.8678 -52532.5216 309.8275 -87895.3894 -52347.0415 310.5837 -11629.0894 524.5139 453767.9303 17.4849 15.6523 SMD 2785000 -21.8251 -5.19617 -23.3853 0 -0 63.4583 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2785000 -11590.9 457.833 140.147 457.833 -11760.1 -210.044 151.176 -219.356 -12907.1 GPRESSURE: 2785000 324.308 255.366 62.1522 117.254 441.283 -50.3487 107.765 47.8553 -1029.13 PRESSAVG: 2785000 676.248 73.3912 104.999 73.3912 547.12 70.0644 114.888 66.1857 -1266.45 GPRESSAVG: 2785000 686.241 76.1896 92.3648 68.6474 554.883 77.8237 126.603 62.6238 -1272.65 TIMING: 2785000 CPU: 64788.6, 0.023325/step Wall: 64788.6, 0.023325/step, 20.8305 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2785000 6453.6804 12285.8001 4989.6176 237.9696 -112971.3354 1040.4732 0.4608 0.0000 35350.5837 -52612.7501 309.7198 -87963.3338 -52428.2769 310.9569 -12086.0410 -87.8450 454949.1108 -14.3605 -10.5102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2785000 WRITING COORDINATES TO DCD FILE AT STEP 2785000 WRITING COORDINATES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART VELOCITIES SMD 2785100 -22.1996 -4.88374 -22.9846 0 -0 35.5425 PRESSURE: 2785100 -11440.3 242.166 59.9557 242.166 -12021.9 25.9771 67.5873 4.94749 -13207.9 GPRESSURE: 2785100 771.393 184.511 -143.049 23.9446 357.805 166.139 333.31 -1.90954 -1075.2 PRESSAVG: 2785100 743.958 -33.8838 230.817 -33.8838 525.06 18.1783 237.893 2.12673 -1261.01 GPRESSAVG: 2785100 742.663 -45.1317 243.366 -26.8135 520.581 12.8211 237.263 17.599 -1254.27 ENERGY: 2785100 6401.0687 12235.4334 5015.8503 255.2084 -113187.7342 1113.8217 1.0533 0.0000 35490.7312 -52674.5673 310.9477 -88165.2985 -52481.1308 310.6323 -12223.3837 17.9999 455214.8504 2.6686 2.9907 SMD 2785200 -22.6799 -4.68834 -23.334 0 -0 59.7524 PRESSURE: 2785200 -11769.4 -172.559 -89.4162 -172.559 -11879.1 -108.966 -77.9125 -127.988 -13914.1 GPRESSURE: 2785200 705.299 -340.952 -61.2006 -223.16 461.024 67.2533 203.769 -154.207 -1547.51 PRESSAVG: 2785200 793.619 21.1549 134.434 21.1549 478.852 81.1704 142.735 63.5367 -1247.13 GPRESSAVG: 2785200 797.749 19.11 140.167 26.0844 472.557 87.8682 137.544 52.0301 -1260.64 ENERGY: 2785200 6487.3435 12390.8006 4982.9862 241.6520 -113229.3434 1114.7887 0.9603 0.0000 35367.0927 -52643.7192 309.8645 -88010.8120 -52454.3836 310.8008 -12520.8953 -127.0634 455269.7871 8.4485 3.2205 SMD 2785300 -23.1005 -4.87425 -23.5368 0 -0 73.7718 PRESSURE: 2785300 -11403.6 70.4783 -17.1665 70.4783 -11417.5 -182.752 -0.907724 -202.482 -13267.7 GPRESSURE: 2785300 571.807 42.5363 46.3892 146.702 581.955 -16.1415 164.915 91.9586 -1059.26 PRESSAVG: 2785300 707.253 54.7588 55.9191 54.7588 444.1 59.7068 68.7308 40.8629 -1304.63 GPRESSAVG: 2785300 698.213 54.7942 58.1646 60.0438 448.465 58.0383 63.3654 36.393 -1295.09 ENERGY: 2785300 6390.2521 12308.3912 4974.8024 241.7461 -112999.9154 1039.6689 1.5720 0.0000 35350.2117 -52693.2710 309.7166 -88043.4828 -52500.7430 310.1864 -12029.6314 31.5013 456980.2144 -51.0917 -49.4704 SMD 2785400 -22.9876 -4.92911 -23.5511 0 -0 74.6953 PRESSURE: 2785400 -12152.3 196.394 12.4376 196.394 -11423.6 -93.3382 27.4042 -102.664 -13878.9 GPRESSURE: 2785400 173.066 242.076 14.1352 354.071 376.467 126.281 -7.01954 20.4099 -1869.86 PRESSAVG: 2785400 734.654 64.5648 138.379 64.5648 595.878 55.9548 155.475 43.9412 -1268.94 GPRESSAVG: 2785400 741.006 71.9103 125.108 58.0034 596.3 59.3723 157.161 49.7893 -1268.31 ENERGY: 2785400 6527.8515 12393.4771 4945.4162 245.2865 -113212.1183 1110.0685 1.5456 0.0000 35229.1598 -52759.3131 308.6560 -87988.4729 -52578.2232 310.8817 -12484.9259 -440.1077 456033.5712 20.5319 22.9992 SMD 2785500 -22.6558 -4.48396 -23.1144 0 -0 44.2851 PRESSURE: 2785500 -11414.1 -274.371 -205.84 -274.371 -11212.5 166.622 -190.071 154.034 -12665.3 GPRESSURE: 2785500 1107.05 -142.8 -97.2519 -28.1908 919.579 -71.9296 -72.3158 -34.3164 -535.53 PRESSAVG: 2785500 646.52 -6.63648 64.7434 -6.63648 549.551 92.9988 83.0086 80.2564 -1235.29 GPRESSAVG: 2785500 642.646 -8.82188 66.283 -15.83 560.02 81.5307 85.6824 83.6506 -1241.57 ENERGY: 2785500 6391.0862 12389.1724 5018.2564 232.2418 -113322.2022 1253.1128 1.5290 0.0000 35237.5375 -52799.2661 308.7294 -88036.8037 -52614.4257 309.5163 -11763.9677 497.0324 455235.8917 -13.0720 -12.9665 SMD 2785600 -22.2 -4.56476 -22.8821 0 -0 28.0785 PRESSURE: 2785600 -11806.4 -57.8398 -17.9465 -57.8398 -11467.2 100.582 -12.476 88.1227 -13670 GPRESSURE: 2785600 587.114 -46.63 -107.591 40.9442 273.168 -65.9036 103.743 -162.499 -1406.82 PRESSAVG: 2785600 748.941 -15.8481 14.6585 -15.8481 393.304 30.055 26.1971 19.568 -1168.1 GPRESSAVG: 2785600 743.576 -14.1059 15.9911 -18.7791 391.363 36.8688 35.0071 4.50095 -1165.44 ENERGY: 2785600 6479.5244 12199.1631 4997.4011 241.9499 -113165.4171 1049.1104 1.4539 0.0000 35421.4100 -52775.4043 310.3404 -88196.8143 -52585.5549 310.5114 -12314.5586 -182.1794 455298.6547 -8.6186 -10.1678 SMD 2785700 -22.6825 -5.04168 -22.8154 0 -0 23.3739 PRESSURE: 2785700 -11742.4 109.427 69.5874 109.427 -11473.5 -20.4079 82.2812 -34.4109 -13400.8 GPRESSURE: 2785700 685.19 22.3884 124.769 149.7 440.165 -78.5914 -176.328 -83.571 -1039.6 PRESSAVG: 2785700 673.509 69.6272 98.9386 69.6272 518.1 59.5708 110.628 45.2349 -1199.47 GPRESSAVG: 2785700 673.082 62.8416 108.235 76.957 521.517 66.344 103.003 52.1693 -1192.12 ENERGY: 2785700 6286.4059 12323.0984 4992.6819 238.8412 -113115.8353 1089.4636 1.1901 0.0000 35333.8436 -52850.3106 309.5732 -88184.1542 -52660.6599 310.5241 -12205.5616 28.5860 455825.7768 -2.6191 0.8280 SMD 2785800 -22.6574 -4.899 -23.2616 0 -0 54.3042 PRESSURE: 2785800 -12216.5 -28.1544 13.5927 -28.1544 -12105.3 62.7576 11.4832 46.7101 -13069.3 GPRESSURE: 2785800 332.667 97.2133 -153.023 65.1415 243.647 21.4365 51.1867 99.5683 -989.542 PRESSAVG: 2785800 618.466 61.7906 26.2472 61.7906 571.838 68.9642 31.154 52.6674 -1076.23 GPRESSAVG: 2785800 630.565 64.6495 13.4648 57.7649 560.728 64.8797 48.9312 64.6544 -1080.76 ENERGY: 2785800 6402.9853 12332.1316 4987.3791 243.4438 -113222.7483 1039.8646 1.4374 0.0000 35368.6344 -52846.8722 309.8780 -88215.5066 -52659.7677 310.0587 -12463.6837 -137.7427 456022.4114 38.0245 36.8433 SMD 2785900 -22.7918 -5.10035 -23.5606 0 -0 75.0111 PRESSURE: 2785900 -11555.5 -94.3193 -358.654 -94.3193 -11892.6 169.43 -360.61 157.78 -13401.5 GPRESSURE: 2785900 663.007 -80.391 -132.49 -145.423 480.312 131.304 -174.239 247.237 -1024.72 PRESSAVG: 2785900 710.116 94.5912 16.2004 94.5912 525.124 102.311 16.1211 88.4342 -1161.43 GPRESSAVG: 2785900 703.047 93.1529 30.7077 94.9553 530.549 107.94 1.08058 85.9808 -1165.11 ENERGY: 2785900 6494.5007 12199.7041 4967.1566 258.5290 -113386.7699 1217.5716 1.2746 0.0000 35472.4004 -52775.6328 310.7871 -88248.0332 -52593.0133 310.2338 -12283.1936 39.5344 455714.9602 24.6018 22.8296 SMD 2786000 -23.2728 -5.03789 -23.4874 0 -0 69.8519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2786000 -11618.6 160.257 -23.7098 160.257 -11748.4 -200.61 -12.4712 -221.373 -13252.7 GPRESSURE: 2786000 628.402 -115.487 17.7574 -83.2955 578.923 -5.10932 224.433 -121.125 -962.462 PRESSAVG: 2786000 625.015 -18.2314 -18.1172 -18.2314 394.735 47.5097 -13.0384 33.188 -1050.92 GPRESSAVG: 2786000 625.1 -11.4175 -21.9645 -19.3293 388.983 34.4552 -6.72109 20.5937 -1045.84 TIMING: 2786000 CPU: 64811.8, 0.0232156/step Wall: 64811.8, 0.0232156/step, 20.7264 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2786000 6458.1790 12418.7103 5040.9574 242.1962 -113206.3327 1085.5577 2.7029 0.0000 35141.3639 -52816.6652 307.8868 -87958.0291 -52630.3295 309.6402 -12206.5867 81.6211 455555.1675 -10.3914 -10.5860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2786000 WRITING COORDINATES TO DCD FILE AT STEP 2786000 WRITING COORDINATES TO RESTART FILE AT STEP 2786000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2786000 FINISHED WRITING RESTART VELOCITIES SMD 2786100 -23.6571 -4.56643 -23.4235 0 -0 65.3451 PRESSURE: 2786100 -11744.9 57.1772 3.15759 57.1772 -12122.3 -208.983 18.8729 -228.096 -13749.8 GPRESSURE: 2786100 525.867 -142.997 -147.185 -250.495 439.483 -178.719 21.0082 55.057 -1791.36 PRESSAVG: 2786100 566.208 -51.4401 78.1663 -51.4401 542.417 -27.7883 94.6425 -46.0351 -1068.88 GPRESSAVG: 2786100 568.796 -48.8583 73.8579 -51.4716 547.081 -26.7027 85.8711 -32.3147 -1075.99 ENERGY: 2786100 6426.1596 12274.1430 5019.0341 247.8174 -113373.3450 1241.3474 2.8746 0.0000 35412.2487 -52749.7201 310.2601 -88161.9689 -52558.7477 310.7214 -12538.9983 -275.3380 455468.6196 13.2472 13.2960 SMD 2786200 -23.3778 -4.24109 -23.218 0 -0 50.9956 PRESSURE: 2786200 -11343.8 377.105 -12.3338 377.105 -12107.8 95.3803 -11.5144 77.2037 -13185.9 GPRESSURE: 2786200 744.702 36.2777 32.9967 133.014 270.136 121.305 -41.691 74.6047 -1163.15 PRESSAVG: 2786200 550.513 -16.0478 43.9294 -16.0478 605.423 -41.4288 49.9518 -62.3139 -1134.36 GPRESSAVG: 2786200 552.794 -16.7882 47.35 -15.9836 606.275 -31.9348 52.701 -56.6235 -1135.35 ENERGY: 2786200 6382.6602 12434.6271 5065.2972 234.6477 -113205.5110 981.9566 2.9353 0.0000 35358.8797 -52744.5073 309.7925 -88103.3869 -52553.0947 310.1226 -12212.5114 -49.4360 455661.2772 7.1903 7.9052 SMD 2786300 -23.2739 -4.04729 -23.0395 0 -0 38.5257 PRESSURE: 2786300 -11908.7 -65.338 -74.905 -65.338 -11873.4 121.464 -68.1178 107.54 -12843 GPRESSURE: 2786300 394.915 -238.421 -119.93 -120.49 501.816 99.8743 -239.188 1.66951 -1050.97 PRESSAVG: 2786300 593.229 17.787 15.311 17.787 406.918 1.62337 20.3013 -11.1221 -1035.66 GPRESSAVG: 2786300 589.87 17.8083 9.49197 29.7716 404.014 -1.63093 27.0682 -21.1477 -1034.43 ENERGY: 2786300 6315.2035 12241.3299 5056.8699 239.4680 -113223.1473 1200.8202 2.3310 0.0000 35433.2586 -52733.8662 310.4442 -88167.1248 -52541.3811 309.8588 -12208.3404 -51.4124 456613.5982 -11.8382 -13.5156 SMD 2786400 -23.5078 -4.04342 -23.4407 0 -0 66.3343 PRESSURE: 2786400 -11562.9 -208.136 295.427 -208.136 -11577.9 -122.594 290.459 -127.525 -13017.3 GPRESSURE: 2786400 664.993 -247.456 142.627 -242.757 481.649 -132.092 94.2249 -33.9746 -1066.72 PRESSAVG: 2786400 684.881 -94.4274 -13.3483 -94.4274 467.836 46.4915 -13.1836 36.9549 -1197.85 GPRESSAVG: 2786400 687.631 -96.4597 -9.0422 -90.374 462.65 45.4544 -11.176 25.9267 -1196.15 ENERGY: 2786400 6357.0756 12366.7757 5041.2590 244.4504 -113555.4215 1441.2430 1.2454 0.0000 35272.2363 -52831.1361 309.0334 -88103.3724 -52650.4728 309.7447 -12052.6916 26.6409 455918.3229 -15.0435 -15.2882 SMD 2786500 -23.5061 -4.68879 -23.656 0 -0 81.2231 PRESSURE: 2786500 -12046.6 -46.42 173.542 -46.42 -11946 -301.116 173.143 -323.471 -13561.2 GPRESSURE: 2786500 261.344 -11.963 244.429 -86.2306 115.602 -196.252 82.3174 -165.555 -1510.45 PRESSAVG: 2786500 636.048 -47.4217 21.6087 -47.4217 496.216 34.092 19.301 20.8294 -1132.36 GPRESSAVG: 2786500 630.861 -40.5272 23.0527 -56.551 502.693 40.7858 13.1437 30.9439 -1133.12 ENERGY: 2786500 6434.5067 12277.7044 4993.7575 238.2734 -113134.3816 976.4835 3.1592 0.0000 35331.3930 -52879.1038 309.5517 -88210.4968 -52688.9932 309.8819 -12517.9247 -377.8352 456339.0524 -0.0318 0.1443 SMD 2786600 -23.1419 -4.73238 -23.2616 0 -0 53.7495 PRESSURE: 2786600 -11698.7 175.564 -191.856 175.564 -11926.5 -19.0441 -201.381 -35.1874 -12881.9 GPRESSURE: 2786600 711.783 164.235 -243.897 254.028 316.511 -73.8566 -157.116 59.0405 -971.468 PRESSAVG: 2786600 746.921 18.5009 49.4042 18.5009 392.685 -85.681 42.8139 -105.381 -1152.64 GPRESSAVG: 2786600 741.675 11.3527 43.9204 19.3412 386.691 -93.6326 46.0735 -98.936 -1147.32 ENERGY: 2786600 6376.3247 12286.9470 5066.0760 241.1608 -113404.5831 1160.0256 2.1432 0.0000 35365.0450 -52906.8608 309.8465 -88271.9058 -52715.9611 310.5893 -12169.0725 18.9419 455913.4021 -4.3449 -6.3192 SMD 2786700 -22.2911 -4.50185 -23.3138 0 -0 57.3085 PRESSURE: 2786700 -11167.2 42.5928 51.6991 42.5928 -11236.2 -122.925 39.2973 -142.908 -12617.9 GPRESSURE: 2786700 1079.66 256.802 117.087 90.6334 761.726 -87.1694 -37.3063 67.4633 -548.928 PRESSAVG: 2786700 701.61 -66.784 99.9367 -66.784 312.811 -89.7309 89.2634 -110.365 -1047.02 GPRESSAVG: 2786700 711.483 -54.9116 92.4476 -67.7473 314.748 -86.4808 95.8305 -124.707 -1055.79 ENERGY: 2786700 6314.2823 12215.4538 5071.1019 241.8093 -113552.9099 1257.7603 2.0647 0.0000 35489.8504 -52960.5872 310.9400 -88450.4376 -52771.3032 309.7627 -11673.7571 430.8191 454533.7563 -10.8670 -9.8518 SMD 2786800 -22.3794 -4.51382 -22.876 0 -0 26.8164 PRESSURE: 2786800 -10978.1 -337.612 153.17 -337.612 -11789.1 -141.144 159.217 -160.441 -13315.4 GPRESSURE: 2786800 1189.99 -128.553 298.771 -99.1669 136.23 -143.153 313.373 -168.612 -1222.1 PRESSAVG: 2786800 694.463 -31.9535 152.579 -31.9535 432.969 -116.69 151.149 -138.876 -1169.26 GPRESSAVG: 2786800 689.116 -45.5857 160.681 -27.5933 438.354 -118.455 135.68 -132.39 -1166.53 ENERGY: 2786800 6360.6652 12271.9722 4988.4769 245.2692 -113469.7217 1354.9221 1.3555 0.0000 35414.8167 -52832.2439 310.2826 -88247.0606 -52643.3363 310.0925 -12027.5151 34.7071 456095.4497 -13.9435 -13.0198 SMD 2786900 -22.6708 -4.52781 -23.3815 0 -0 61.8738 PRESSURE: 2786900 -11511.4 -22.7297 -41.3495 -22.7297 -11794.8 64.0869 -23.0636 53.7207 -13385.8 GPRESSURE: 2786900 631.195 -65.8906 -143.217 184.167 173.088 112.506 246.894 4.74431 -1406.13 PRESSAVG: 2786900 756.905 2.92457 40.6915 2.92457 369.339 -125.651 55.3065 -138.043 -1194.18 GPRESSAVG: 2786900 759.826 12.5338 44.9498 -0.102447 368.911 -117.031 68.1311 -124.721 -1192.02 ENERGY: 2786900 6464.9400 12266.5284 5035.4073 235.7998 -113124.5936 1045.5487 1.5829 0.0000 35220.0238 -52854.7628 308.5759 -88074.7865 -52668.6182 309.4065 -12230.6728 -200.6159 457326.8723 -22.6449 -21.0938 SMD 2787000 -23.3017 -4.62694 -23.5839 0 -0 75.8667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2787000 WRITING COORDINATES TO RESTART FILE AT STEP 2787000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2787000 -11185.2 325.91 354.912 325.91 -12049.9 -413.698 355.281 -428.463 -13357.6 GPRESSURE: 2787000 668.524 188.2 223.519 127.44 286.953 -358.641 298.167 -343.001 -1224.34 PRESSAVG: 2787000 855.926 -26.0956 184.155 -26.0956 321.381 -85.1031 195.211 -96.3524 -1195.35 GPRESSAVG: 2787000 853.493 -29.2041 179.334 -34.7843 320.188 -89.0857 188.888 -112.818 -1193.89 TIMING: 2787000 CPU: 64835.1, 0.0233026/step Wall: 64835.1, 0.0233026/step, 20.7975 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2787000 6462.7061 12172.2171 5025.4767 239.1979 -113125.5695 1188.7735 1.7327 0.0000 35188.8425 -52846.6230 308.3028 -88035.4655 -52661.6651 309.2282 -12197.5773 -89.6222 456675.8845 -6.0143 -6.7367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2787000 WRITING VELOCITIES TO RESTART FILE AT STEP 2787000 FINISHED WRITING RESTART VELOCITIES SMD 2787100 -23.1291 -4.5496 -23.3146 0 -0 57.087 PRESSURE: 2787100 -11138.2 113.097 300.646 113.097 -11868.5 -259.469 296.363 -274.094 -13520.3 GPRESSURE: 2787100 765.174 -75.488 155.344 69.1455 285.991 -305.118 116.805 -68.5736 -1407.13 PRESSAVG: 2787100 838.202 55.3897 156.036 55.3897 457.567 -32.4979 155.227 -47.8536 -1195.52 GPRESSAVG: 2787100 835.119 45.2595 153.794 56.3231 458.142 -35.6581 145.612 -50.87 -1192.33 ENERGY: 2787100 6370.7234 12255.0629 5053.5026 242.6537 -113393.3504 1285.9455 1.7688 0.0000 35241.4848 -52942.2087 308.7640 -88183.6935 -52752.0260 309.1177 -12175.6673 -118.6546 456330.3245 33.4152 33.6437 SMD 2787200 -22.0976 -4.34858 -23.1225 0 -0 43.6702 PRESSURE: 2787200 -11154.4 309.928 490.554 309.928 -11903 -239.152 495.021 -265.19 -12967.4 GPRESSURE: 2787200 1176.92 131.438 397.586 32.1094 379.772 -304.363 173.941 -239.74 -799.725 PRESSAVG: 2787200 811.307 82.9419 119.373 82.9419 417.987 -106.71 123.221 -127.892 -1249.21 GPRESSAVG: 2787200 815.029 90.7426 117.84 83.0113 426.399 -110.338 134.699 -116.481 -1257.63 ENERGY: 2787200 6395.0826 12227.6010 5039.9195 230.8771 -113512.6962 1483.0659 4.8981 0.0000 35325.1879 -52806.0641 309.4973 -88131.2519 -52620.6198 309.4357 -12008.2893 252.3209 455697.1675 -6.6371 -5.4011 SMD 2787300 -21.8738 -4.5734 -22.8607 0 -0 25.4097 PRESSURE: 2787300 -11836.1 342.7 109.562 342.7 -11869.5 -133.424 120.573 -154.155 -13314.4 GPRESSURE: 2787300 519.091 77.6665 -248.343 113.196 405.958 -33.8924 -128.209 -39.0494 -1234.99 PRESSAVG: 2787300 694.609 143.09 179.849 143.09 419.557 -131.637 191.219 -150.068 -1114.89 GPRESSAVG: 2787300 693.69 134.043 179.474 152.394 412.062 -122.857 186.853 -152.721 -1108.43 ENERGY: 2787300 6556.0668 12241.2550 5045.3818 251.7547 -113107.1055 1222.1395 4.0390 0.0000 35042.1894 -52744.2791 307.0179 -87786.4686 -52564.1500 309.3514 -12339.9872 -103.3128 457293.2983 -0.2413 -0.8910 SMD 2787400 -22.657 -5.08924 -23.3144 0 -0 56.8604 PRESSURE: 2787400 -11526.7 234.878 191.377 234.878 -11751.7 -252.955 190.535 -272.803 -13134.7 GPRESSURE: 2787400 858.681 16.7907 51.8704 92.6423 680.406 -170.514 41.6998 -127.557 -1049.36 PRESSAVG: 2787400 675.466 57.8137 34.6477 57.8137 532.519 -36.5728 42.1261 -56.3259 -1162.3 GPRESSAVG: 2787400 687.331 56.6783 40.5904 61.361 526.428 -34.919 47.1338 -55.2973 -1164.47 ENERGY: 2787400 6466.7788 12165.2627 5077.2104 245.1730 -113396.6792 1351.4102 2.5305 0.0000 35320.4312 -52767.8825 309.4557 -88088.3136 -52579.5998 309.3492 -12137.6916 163.2425 455914.4713 15.2282 16.4289 SMD 2787500 -23.3567 -4.86174 -23.3924 0 -0 62.2094 PRESSURE: 2787500 -10950.5 -30.7714 274.208 -30.7714 -11975.6 428.093 263.243 414.618 -13118 GPRESSURE: 2787500 1253.37 26.2536 166.894 -62.4144 593.544 267.06 46.2282 314.894 -1146.09 PRESSAVG: 2787500 647.578 89.2057 21.6518 89.2057 423.705 59.5058 12.2084 42.5395 -1157.18 GPRESSAVG: 2787500 636.132 102.414 30.8648 83.8876 421.734 46.0416 12.0651 38.0074 -1149.42 ENERGY: 2787500 6425.0656 12222.3392 4994.7374 254.5646 -113479.3037 1442.9313 1.7412 0.0000 35258.9249 -52878.9995 308.9168 -88137.9244 -52691.7553 309.1179 -12014.6683 233.6059 455792.6911 -28.6328 -30.5182 SMD 2787600 -23.8109 -4.58447 -23.6915 0 -0 82.9223 PRESSURE: 2787600 -11891.9 24.2134 238.333 24.2134 -12125.7 -112.042 227.27 -117.513 -12947.6 GPRESSURE: 2787600 848.9 -225.828 270.662 -182.796 368.961 -119.652 199.994 -71.9304 -811.357 PRESSAVG: 2787600 920.06 10.8699 220.892 10.8699 379.996 26.9967 211.695 21.9656 -1298.76 GPRESSAVG: 2787600 928.586 3.5114 215.341 13.0946 379.906 26.1146 209.532 30.1953 -1301.98 ENERGY: 2787600 6414.9181 12218.0323 5007.2634 262.3744 -113665.9971 1523.8696 1.1369 0.0000 35367.0986 -52871.3038 309.8645 -88238.4024 -52685.2505 309.3829 -12321.7463 135.5014 455389.4248 0.4308 2.1699 SMD 2787700 -23.1998 -4.88943 -23.289 0 -0 54.8883 PRESSURE: 2787700 -11512.9 -82.6599 225.704 -82.6599 -11753.8 206.584 227.696 207.415 -13240.4 GPRESSURE: 2787700 765.542 -39.5316 240.406 -189.945 453.578 443.434 90.8394 163.237 -1191.82 PRESSAVG: 2787700 634.395 99.0441 123.011 99.0441 529.681 -7.78123 116.375 -11.7334 -1151.8 GPRESSAVG: 2787700 621.979 101.431 113.458 88.0095 531.825 -6.41644 127.282 -18.3923 -1151.94 ENERGY: 2787700 6532.6623 12190.2078 5008.9553 231.1491 -113118.7083 1199.2130 1.1571 0.0000 35160.5478 -52794.8158 308.0549 -87955.3636 -52610.9850 309.5412 -12169.0236 9.1016 456770.8461 4.0935 0.6199 SMD 2787800 -22.3496 -4.73618 -22.7716 0 -0 18.8711 PRESSURE: 2787800 -11234.3 259.674 283.829 259.674 -11769.2 -127.35 291.036 -141.02 -13271.6 GPRESSURE: 2787800 996.475 112.142 139.016 209.965 559.388 -16.3486 129.455 -55.5044 -1347.06 PRESSAVG: 2787800 749.753 34.418 118.604 34.418 347.033 -55.0967 120.445 -60.2205 -1122.99 GPRESSAVG: 2787800 748.18 26.3157 125.39 39.9165 350.526 -33.8548 106.357 -66.3086 -1132.73 ENERGY: 2787800 6399.1835 12300.0699 5017.6290 253.8269 -113536.1701 1372.9393 1.7004 0.0000 35352.2907 -52838.5305 309.7348 -88190.8212 -52649.2043 310.1563 -12091.7242 69.6014 455904.5700 -8.7336 -11.3398 SMD 2787900 -22.5445 -4.59665 -23.2159 0 -0 49.6694 PRESSURE: 2787900 -11891.9 -54.8483 145.726 -54.8483 -12120.5 157.326 143.953 142.495 -13803.3 GPRESSURE: 2787900 277.957 -1.14996 225.083 22.3275 51.2941 45.3087 109.593 95.1152 -1780.26 PRESSAVG: 2787900 723.822 23.7993 68.4972 23.7993 454.949 -90.1551 71.777 -103.463 -1254.9 GPRESSAVG: 2787900 728.769 39.3931 70.6132 20.3528 454.508 -105.28 69.0107 -99.7954 -1252.02 ENERGY: 2787900 6393.5038 12219.2225 5050.3497 236.6572 -113444.4997 1209.4465 1.3900 0.0000 35469.2485 -52864.6816 310.7595 -88333.9301 -52666.3650 310.0057 -12605.2546 -483.6688 455492.6594 -25.3753 -22.9159 SMD 2788000 -22.9792 -4.46669 -23.4441 0 -0 65.4553 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2788000 -11730.3 -392.75 -158.529 -392.75 -11598.6 -2.47024 -154.782 -15.0929 -13290.6 GPRESSURE: 2788000 556.776 -305.134 -90.0886 -317.086 608.906 68.8059 88.9608 -99.4934 -1454.93 PRESSAVG: 2788000 794.264 60.0009 127.104 60.0009 406.352 -13.1184 128.948 -24.283 -1137.16 GPRESSAVG: 2788000 799.555 49.5791 124.099 64.0741 410.184 -13.3536 136.005 -20.9462 -1134.32 TIMING: 2788000 CPU: 64858.4, 0.0232832/step Wall: 64858.4, 0.0232832/step, 20.7738 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2788000 6518.5396 12127.9062 5045.6719 252.6480 -113499.7156 1211.8230 0.9913 0.0000 35455.6242 -52886.5113 310.6401 -88342.1355 -52702.1362 309.4808 -12206.5030 -96.4148 455081.6693 21.1525 25.1394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2788000 WRITING COORDINATES TO DCD FILE AT STEP 2788000 WRITING COORDINATES TO RESTART FILE AT STEP 2788000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2788000 FINISHED WRITING RESTART VELOCITIES SMD 2788100 -23.0742 -4.65184 -23.003 0 -0 34.7405 PRESSURE: 2788100 -11569.6 399.42 224.115 399.42 -11538.2 -164.892 230.996 -176.539 -13040.6 GPRESSURE: 2788100 501.646 67.6169 206.386 206.547 742.183 -45.1483 109.12 -130.445 -1007.89 PRESSAVG: 2788100 598.706 49.0396 55.3993 49.0396 542.83 -82.105 61.1471 -92.4728 -1263.86 GPRESSAVG: 2788100 602.579 50.105 56.4221 48.607 546.43 -75.2157 65.9733 -87.5827 -1257.08 ENERGY: 2788100 6502.8985 12235.5635 5048.4195 253.2041 -113479.3939 1307.5943 0.6641 0.0000 35254.3628 -52876.6870 308.8768 -88131.0498 -52700.6560 309.8272 -12049.4762 78.6473 454994.8298 -40.7744 -36.0229 SMD 2788200 -22.448 -4.58691 -22.9911 0 -0 33.84 PRESSURE: 2788200 -11439.2 399.463 -39.2893 399.463 -11740.3 -327.925 -35.7794 -328.873 -13128.8 GPRESSURE: 2788200 1074.26 293.92 -79.457 128.95 959.919 -291.786 29.3252 -258.092 -965.031 PRESSAVG: 2788200 634.528 134.051 87.1984 134.051 557.182 -111.238 92.6619 -117.345 -1149.28 GPRESSAVG: 2788200 632.987 139.874 91.7267 130.034 549.864 -100.696 73.8141 -128.118 -1148.03 ENERGY: 2788200 6593.3806 12229.0271 5044.4734 255.2355 -113430.6424 1239.5577 0.1238 0.0000 35184.7022 -52884.1421 308.2665 -88068.8443 -52700.0741 310.1823 -12102.7674 356.3828 454979.1692 14.1437 11.6075 LDB: ============= START OF LOAD BALANCING ============== 64907.5 LDB: ============== END OF LOAD BALANCING =============== 64907.5 SMD 2788300 -22.4041 -4.92348 -22.7171 0 -0 14.7368 PRESSURE: 2788300 -12109.7 92.7039 1.85961 92.7039 -11801.1 3.71145 -4.86301 5.28876 -13711 GPRESSURE: 2788300 561.173 77.5067 70.9229 -104.486 461.643 -69.0003 91.1851 43.8115 -1449.05 PRESSAVG: 2788300 691.929 62.152 70.3018 62.152 419.184 -181.234 71.3738 -182.259 -1114 GPRESSAVG: 2788300 683.689 55.3324 54.4408 62.2657 424.725 -191.156 89.4416 -174.534 -1121.23 ENERGY: 2788300 6482.7628 12201.8425 5071.5541 240.9424 -113013.4261 941.7615 0.2689 0.0000 35178.2229 -52896.0711 308.2097 -88074.2940 -52714.7520 309.8688 -12540.6236 -142.0768 457251.5211 -0.9625 -4.2720 LDB: ============= START OF LOAD BALANCING ============== 64909.8 LDB: TIME 64909.8 LOAD: AVG 1.54491 MAX 1.59156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26007 LDB: TIME 64909.8 LOAD: AVG 1.54491 MAX 1.59156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26007 LDB: ============== END OF LOAD BALANCING =============== 64909.8 SMD 2788400 -22.5752 -4.91369 -23.11 0 -0 41.9629 PRESSURE: 2788400 -11865.1 381.319 250.094 381.319 -11282.2 -134.647 238.823 -133.734 -13227.3 GPRESSURE: 2788400 541.046 289.796 -55.5086 143.805 854.492 -24.7708 -31.8579 -79.6577 -1101.47 PRESSAVG: 2788400 612.119 94.8864 183.301 94.8864 583.864 -121.265 173.664 -117.059 -1165.87 GPRESSAVG: 2788400 611.823 100.986 201.147 99.8146 573.002 -133.748 163.156 -120.833 -1161.82 ENERGY: 2788400 6451.6854 12284.7545 5030.3981 235.2404 -113616.4664 1399.7203 0.5768 0.0000 35281.6158 -52932.4752 309.1156 -88214.0910 -52745.5383 309.7220 -12124.8984 98.0226 455841.2665 10.0393 7.6675 SMD 2788500 -22.7896 -5.03111 -22.8108 0 -0 21.1102 PRESSURE: 2788500 -11522 297.674 512.254 297.674 -11513.1 -601.383 511.29 -606.69 -13414.6 GPRESSURE: 2788500 474.392 223.174 253.287 52.8626 524.987 -283.668 301.614 -355.384 -1483.88 PRESSAVG: 2788500 602.65 62.0917 249.614 62.0917 548.49 -114.544 243.449 -115.826 -1143.51 GPRESSAVG: 2788500 603.049 56.4724 232.791 57.1384 550.857 -115.944 242.524 -95.0156 -1148.89 ENERGY: 2788500 6509.8451 12149.4862 4988.1638 255.1464 -113263.4114 1172.8345 0.5994 0.0000 35364.6983 -52822.6376 309.8435 -88187.3359 -52635.6623 310.5681 -12149.9116 -161.5018 456991.7924 2.5428 1.6722 SMD 2788600 -22.6545 -4.29257 -22.513 0 -0 0.348321 PRESSURE: 2788600 -11283.2 215.995 375.32 215.995 -11275.7 -337.645 379.104 -338.091 -12974.6 GPRESSURE: 2788600 638.36 320.392 211.638 20.5754 728.543 -35.6212 369.657 -234.838 -1030.29 PRESSAVG: 2788600 680.26 35.3272 238.319 35.3272 389.529 -119.011 238.834 -121.095 -1087.37 GPRESSAVG: 2788600 682.127 32.7388 243.965 38.478 389.396 -103.577 244.973 -135.455 -1083.74 ENERGY: 2788600 6456.5036 12255.8486 5029.7839 241.7373 -113345.8357 1315.2592 0.1189 0.0000 35268.3064 -52778.2779 308.9990 -88046.5843 -52592.8209 309.7209 -11844.4967 112.2059 456168.8140 -5.8609 -4.0718 SMD 2788700 -22.6533 -4.15691 -22.6237 0 -0 7.96779 PRESSURE: 2788700 -11452.9 -75.7196 -72.2956 -75.7196 -11364.1 -261.869 -82.307 -261.169 -12865.9 GPRESSURE: 2788700 664.879 -166.675 -84.5471 -259.449 463.401 -100.307 48.8104 -207.456 -864.002 PRESSAVG: 2788700 761.657 -2.66009 144.538 -2.66009 344.739 -105.176 143.915 -105.46 -1121.94 GPRESSAVG: 2788700 760.947 0.0418098 145.391 -5.53599 348.548 -105.25 144.268 -107.263 -1126.27 ENERGY: 2788700 6425.1472 12304.6201 4958.1066 257.6307 -113004.4296 971.1761 0.2623 0.0000 35215.9313 -52871.5553 308.5401 -88087.4866 -52685.1435 309.1507 -11894.2719 88.0927 457600.4052 -5.1806 -5.5913 SMD 2788800 -22.8033 -4.28112 -22.79 0 -0 19.4518 PRESSURE: 2788800 -12018.4 -129.351 6.29086 -129.351 -12059.4 -389.554 -1.19093 -388.906 -13381.6 GPRESSURE: 2788800 180.13 -112.786 -53.0393 43.8137 -170.448 -176.047 66.7151 -150.65 -1573.09 PRESSAVG: 2788800 696.995 -11.7685 113.935 -11.7685 328.626 -203.665 102.643 -200.283 -1028.54 GPRESSAVG: 2788800 698.369 -10.0586 111.495 -17.9588 330.137 -214.511 102.725 -203.776 -1030.94 ENERGY: 2788800 6406.6633 12467.1989 5012.7059 266.8094 -113050.0161 889.1539 0.2250 0.0000 35166.8742 -52840.3855 308.1103 -88007.2597 -52649.9690 308.4161 -12486.4596 -521.1357 457044.6444 -0.9727 -0.8104 SMD 2788900 -23.2761 -4.38846 -22.9873 0 -0 33.0928 PRESSURE: 2788900 -11261.2 130.256 226.814 130.256 -11928.3 -440.418 225.807 -446.383 -13130 GPRESSURE: 2788900 1044.81 109.759 133.687 158.862 241.147 -54.8456 41.5217 -157.916 -996.383 PRESSAVG: 2788900 746.299 -44.8346 68.5802 -44.8346 382.696 -33.2201 68.8572 -36.0989 -1093.79 GPRESSAVG: 2788900 741.871 -44.0714 64.8621 -32.124 382.231 -23.4073 66.5637 -29.6447 -1091.58 ENERGY: 2788900 6424.6717 12215.9816 5017.3264 243.0708 -113530.7364 1310.0945 0.2678 0.0000 35464.8656 -52854.4578 310.7211 -88319.3234 -52667.3534 309.6300 -12106.5051 96.5246 455815.4846 11.7356 10.8417 SMD 2789000 -23.6672 -4.24406 -22.9609 0 -0 31.1859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2789000 -11084.1 194.078 45.5429 194.078 -11840 8.39059 40.997 3.84818 -12741.6 GPRESSURE: 2789000 1296.63 69.6276 82.6622 92.2745 408.953 -117.917 -29.2369 23.4854 -880.812 PRESSAVG: 2789000 689.467 -38.112 111.413 -38.112 466.892 -62.1617 108.759 -70.8349 -1085.33 GPRESSAVG: 2789000 694.498 -34.8243 110.699 -38.1953 463.818 -68.0389 107.771 -78.7083 -1077.07 TIMING: 2789000 CPU: 64881.6, 0.0232264/step Wall: 64881.6, 0.0232264/step, 20.7167 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2789000 6426.8911 12348.1237 4989.0816 243.4776 -113393.6146 1226.7781 1.1650 0.0000 35316.2800 -52841.8175 309.4193 -88158.0975 -52652.6664 310.6739 -11888.5375 274.9245 455646.8567 23.6752 27.0825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2789000 WRITING COORDINATES TO DCD FILE AT STEP 2789000 WRITING COORDINATES TO RESTART FILE AT STEP 2789000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2789000 FINISHED WRITING RESTART VELOCITIES SMD 2789100 -23.5776 -4.26286 -23.0599 0 -0 37.9994 PRESSURE: 2789100 -11374.1 -83.8034 114.12 -83.8034 -11186.8 -80.5016 110.703 -82.4396 -13079.7 GPRESSURE: 2789100 902.872 138.426 203.893 107.766 970.171 -44.902 174.135 46.7303 -1095.8 PRESSAVG: 2789100 711.637 -37.1086 109.241 -37.1086 411.633 -19.977 104.982 -20.9452 -1195.88 GPRESSAVG: 2789100 708.256 -34.7086 106.225 -43.4837 412.032 -21.8008 115.187 -29.7431 -1201.91 ENERGY: 2789100 6390.1704 12151.9738 5033.3126 229.3815 -113406.6343 1351.0347 0.7586 0.0000 35449.5331 -52800.4696 310.5868 -88250.0027 -52615.3531 310.1563 -11880.1931 259.0802 456018.5059 -24.2020 -27.2070 SMD 2789200 -23.2936 -3.82788 -22.6612 0 -0 10.2285 PRESSURE: 2789200 -11637.3 8.34657 332.561 8.34657 -11972.7 -153.376 338.005 -162.491 -13469.3 GPRESSURE: 2789200 550.609 166.48 308.664 253.205 235.478 -132.344 200.036 -40.0327 -1555.45 PRESSAVG: 2789200 790.807 19.878 212.612 19.878 465.483 -113.88 213.172 -118.952 -1189.16 GPRESSAVG: 2789200 793.206 14.6528 211.265 28.5983 467.715 -106.764 205.042 -108.537 -1183.1 ENERGY: 2789200 6377.1532 12301.7410 4999.1690 254.1400 -113345.1552 1234.9570 1.0743 0.0000 35378.2943 -52798.6264 309.9626 -88176.9207 -52609.4438 309.6443 -12359.7571 -256.4532 456580.3821 22.3757 25.9421 SMD 2789300 -23.0191 -4.19691 -22.5384 0 -0 1.62289 PRESSURE: 2789300 -12007.2 28.474 -108.222 28.474 -11889 -129.738 -106.632 -130.404 -13517.7 GPRESSURE: 2789300 381.876 64.8198 -33.5104 -24.348 510.564 -160.9 -42.0799 -40.3979 -1419.75 PRESSAVG: 2789300 744.635 -30.6886 118.504 -30.6886 314.126 -47.215 121.648 -54.8081 -1171.91 GPRESSAVG: 2789300 738.089 -34.4609 119.412 -31.8221 320.286 -63.6098 129.97 -44.5749 -1179.17 ENERGY: 2789300 6382.9027 12377.6361 4949.9135 244.4089 -113486.7354 1306.8202 0.2798 0.0000 35465.4965 -52759.2777 310.7266 -88224.7742 -52573.6489 309.6404 -12471.3220 -175.7699 456326.3847 -37.7171 -40.2649 SMD 2789400 -23.1765 -4.44544 -22.5678 0 -0 3.59743 PRESSURE: 2789400 -11605.6 -45.4783 187.591 -45.4783 -12005.3 131.994 183.573 130.604 -13472.3 GPRESSURE: 2789400 409.101 67.4383 154.268 -68.8028 232.539 -49.8409 4.41987 177.794 -1310.32 PRESSAVG: 2789400 705.786 -8.22661 58.1486 -8.22661 424.307 -34.4101 58.511 -38.0062 -1111.06 GPRESSAVG: 2789400 710.994 6.50509 68.7819 -19.0006 417.552 -20.646 49.7265 -49.0874 -1107.54 ENERGY: 2789400 6417.0060 12319.9016 5000.6542 242.1472 -113187.7350 1145.1292 0.1999 0.0000 35261.8190 -52800.8780 308.9421 -88062.6970 -52609.6544 310.0617 -12361.0581 -222.8927 456594.3114 6.3457 7.0027 SMD 2789500 -23.5585 -4.70596 -23.1384 0 -0 43.1763 PRESSURE: 2789500 -11435.6 -172.443 436.792 -172.443 -11557.7 -65.9128 440.971 -72.6003 -13758.2 GPRESSURE: 2789500 982.05 -276.367 352.494 -116.302 707.641 -110.776 229.142 -57.5556 -1329.17 PRESSAVG: 2789500 733.723 3.34624 57.9488 3.34624 360.871 -104.758 57.6741 -111.704 -1129.45 GPRESSAVG: 2789500 726.016 -2.31413 64.7853 7.06251 360.291 -111.092 57.9434 -108.716 -1123.97 ENERGY: 2789500 6429.5855 12400.6343 5069.5953 257.2476 -113346.1359 1196.8388 0.4143 0.0000 35149.5416 -52842.2786 307.9584 -87991.8202 -52653.7718 309.9583 -12250.4966 120.1736 456107.8809 -11.6171 -12.5558 SMD 2789600 -23.6045 -4.38711 -22.8085 0 -0 20.1857 PRESSURE: 2789600 -11873.4 151.805 160.12 151.805 -12359.2 -306.498 168.59 -305.627 -13491.8 GPRESSURE: 2789600 600.251 96.9389 -74.9679 126.605 -0.381853 -250.682 67.6467 -172.336 -1334.38 PRESSAVG: 2789600 717.263 15.1731 129.059 15.1731 371 -30.4377 140.611 -34.0398 -1091.99 GPRESSAVG: 2789600 724.548 6.87894 117.084 10.9637 368.2 -25.305 140.105 -39.4185 -1097.12 ENERGY: 2789600 6481.4202 12308.6842 5037.8654 258.5387 -113378.3234 1195.3372 0.5063 0.0000 35212.9075 -52883.0639 308.5136 -88095.9714 -52699.8632 309.4718 -12574.8056 -244.8359 456275.4480 -1.2416 -1.4570 SMD 2789700 -23.4624 -4.40736 -22.6494 0 -0 9.05771 PRESSURE: 2789700 -11159.8 -245.012 391.319 -245.012 -11604.1 -159.961 399.123 -157.34 -13255 GPRESSURE: 2789700 936.034 -130.9 108.961 -74.4024 762.413 -108.549 173.416 121.641 -1199.94 PRESSAVG: 2789700 812.503 -67.9881 61.2627 -67.9881 487.453 -37.7022 73.5184 -36.6486 -1173.05 GPRESSAVG: 2789700 810.917 -65.9585 64.8968 -65.4503 490.66 -35.1324 76.9452 -34.4206 -1180.53 ENERGY: 2789700 6459.0924 12204.8214 4979.2071 239.9161 -113452.7541 1211.0144 0.6877 0.0000 35504.0230 -52853.9920 311.0642 -88358.0150 -52670.0215 309.8019 -12006.3189 166.1680 456240.8285 42.3031 40.3478 SMD 2789800 -23.1603 -4.24528 -22.6072 0 -0 6.05536 PRESSURE: 2789800 -11997.7 -608.095 357.145 -608.095 -11553.8 1.03967 362.873 4.93257 -13198 GPRESSURE: 2789800 383.567 -242.331 346.532 -338.455 612.143 -42.6489 251.276 9.50204 -1223.11 PRESSAVG: 2789800 628.265 -42.8943 139.59 -42.8943 449.746 -114.789 143.58 -110.964 -1073.92 GPRESSAVG: 2789800 633.885 -39.6823 143.962 -44.1518 444.791 -121.493 136.025 -110.377 -1063.03 ENERGY: 2789800 6528.2995 12291.6145 4975.4245 261.3613 -113455.1489 1170.4109 0.3345 0.0000 35285.8538 -52941.8499 309.1527 -88227.7037 -52756.4705 310.1735 -12249.8709 -75.7985 456271.9233 1.3646 5.2145 SMD 2789900 -23.1073 -4.00225 -22.6684 0 -0 10.2407 PRESSURE: 2789900 -11722.2 66.5978 355.526 66.5978 -11887.6 -7.94234 364.944 -7.98701 -13029.9 GPRESSURE: 2789900 518.18 9.1714 136.282 -66.2229 187.142 -7.19477 263.932 -21.1453 -1068.24 PRESSAVG: 2789900 650.737 -176.417 180.531 -176.417 416.962 -15.348 189.113 -15.8328 -1121 GPRESSAVG: 2789900 652.756 -186.413 173.283 -163.514 412.297 -10.0849 197.707 -8.91441 -1119.04 ENERGY: 2789900 6490.4436 12226.2085 5074.4188 243.2721 -113750.9553 1386.2466 0.4507 0.0000 35436.7679 -52893.1471 310.4749 -88329.9150 -52709.4020 309.2783 -12213.2297 -120.9740 456798.3828 -17.7682 -17.9969 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2790000 -22.8594 -4.31275 -22.666 0 -0 10.0069 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2790000 -11602.6 -167.454 348.44 -167.454 -11929.1 47.467 345.962 47.453 -13284.6 GPRESSURE: 2790000 381.592 -160.697 224.84 -214.127 203.486 159.26 154.391 97.4835 -1063.53 PRESSAVG: 2790000 716.744 -122.659 181.094 -122.659 464.301 27.6988 187.091 29.02 -1190.19 GPRESSAVG: 2790000 716.141 -107.626 175.098 -139.545 472.22 21.5795 187.393 27.3431 -1193.96 TIMING: 2790000 CPU: 64904.8, 0.0232217/step Wall: 64904.8, 0.0232217/step, 20.706 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790000 6453.7037 12221.4212 5008.3321 243.0165 -113520.2092 1468.8537 0.5989 0.0000 35285.8198 -52838.4634 309.1524 -88124.2832 -52647.2242 309.6814 -12272.0975 -159.4844 457137.2989 -3.0492 -1.8656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2790000 WRITING COORDINATES TO DCD FILE AT STEP 2790000 WRITING COORDINATES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART VELOCITIES SMD 2790100 -22.4695 -4.47169 -22.7506 0 -0 15.8153 PRESSURE: 2790100 -11808.7 40.5427 -2.96753 40.5427 -11972.9 -70.3956 -15.9642 -65.0505 -13370.2 GPRESSURE: 2790100 623.431 139.363 41.042 -42.1731 463.686 -70.3247 201.968 -0.948162 -979.038 PRESSAVG: 2790100 795.525 -103.37 226.369 -103.37 452.176 62.014 221.1 64.0345 -1118.23 GPRESSAVG: 2790100 789.633 -105.236 238.373 -96.7653 460.188 57.7254 219.298 55.2309 -1122.68 ENERGY: 2790100 6415.8550 12354.3313 5012.0601 251.0325 -113591.7167 1447.1716 0.7583 0.0000 35269.4599 -52841.0479 309.0091 -88110.5079 -52650.4829 310.1187 -12383.9299 36.0262 456609.5786 43.1567 42.3809 SMD 2790200 -22.635 -4.59465 -22.6984 0 -0 12.1201 PRESSURE: 2790200 -11561.7 -507.922 262.777 -507.922 -11649.3 -78.8195 256.914 -75.247 -13168.1 GPRESSURE: 2790200 1018.65 -416.574 368.121 -411.581 685.994 -43.7217 336.995 30.6235 -824.481 PRESSAVG: 2790200 735.4 -123.795 205.564 -123.795 419.505 -52.1296 195.277 -48.3218 -1232.07 GPRESSAVG: 2790200 734.409 -125.117 206.028 -130.613 415.986 -50.9441 193.372 -39.9848 -1229.95 ENERGY: 2790200 6479.6795 12296.0556 5032.9729 255.8573 -113709.4418 1477.2978 0.6232 0.0000 35389.3395 -52777.6160 310.0594 -88166.9555 -52600.2565 309.6961 -12126.3427 293.3877 456141.8781 -25.7206 -26.5181 SMD 2790300 -22.7776 -4.38073 -22.7491 0 -0 15.5727 PRESSURE: 2790300 -11719.2 -101.322 415.028 -101.322 -11794.7 156.499 413.513 153.835 -13717.4 GPRESSURE: 2790300 755.53 -52.5113 164.308 164.545 308.93 230.265 222.753 223.704 -1308.37 PRESSAVG: 2790300 775.662 -84.228 144.141 -84.228 472.017 -51.3037 141.435 -53.0097 -1245.17 GPRESSAVG: 2790300 774.82 -84.258 123.243 -83.7784 471.864 -50.9202 135.183 -53.0878 -1245.97 ENERGY: 2790300 6371.5991 12302.9082 4998.4803 257.6788 -113242.7349 1168.1859 0.3351 0.0000 35370.9950 -52772.5525 309.8987 -88143.5475 -52587.6871 310.1187 -12410.4155 -81.3032 457470.8845 0.8378 0.2395 SMD 2790400 -22.813 -4.00823 -22.8011 0 -0 19.111 PRESSURE: 2790400 -11258.9 -343.552 270.497 -343.552 -11491.8 89.3804 256.598 84.0544 -13266.3 GPRESSURE: 2790400 802.736 -270.91 59.0658 -273.09 687.639 -42.0149 -1.57681 94.8276 -1166.54 PRESSAVG: 2790400 747.942 -171.152 190.251 -171.152 574.446 -114.254 177.232 -119.582 -1273.74 GPRESSAVG: 2790400 744.814 -181.594 201.186 -163.96 570.278 -113.357 176.985 -119.74 -1278.1 ENERGY: 2790400 6395.7653 12191.4349 5033.7064 251.9667 -113336.5980 1339.8740 1.0915 0.0000 35272.8024 -52849.9569 309.0384 -88122.7593 -52659.9667 309.5579 -12005.6624 107.9453 457229.7520 16.2152 12.3320 SMD 2790500 -23.1385 -3.70239 -23.1143 0 -0 40.8055 PRESSURE: 2790500 -11540.6 -334.917 142.654 -334.917 -11733.7 101.82 140.216 93.1229 -13798 GPRESSURE: 2790500 604.548 -300.831 -70.7988 -292.996 398.918 -78.8387 0.21802 63.5337 -1657.32 PRESSAVG: 2790500 710.21 -190.356 307.362 -190.356 559.665 -45.631 298.475 -52.2216 -1311.71 GPRESSAVG: 2790500 712.469 -183.804 313.234 -185.871 553.217 -49.8108 301.383 -48.2321 -1300.4 ENERGY: 2790500 6420.5383 12140.2994 5008.8794 241.6830 -113384.3145 1282.3739 1.2912 0.0000 35402.4681 -52886.7812 310.1744 -88289.2493 -52697.7502 308.8862 -12357.4331 -217.9505 457468.6290 -13.9451 -11.5730 SMD 2790600 -23.265 -3.59047 -22.8537 0 -0 22.6294 PRESSURE: 2790600 -11243.5 -577.471 728.706 -577.471 -11370.5 144.978 735.807 138.377 -13380.2 GPRESSURE: 2790600 788.434 -389.723 581.007 -431.299 664.068 285.849 351.909 113.856 -1496.01 PRESSAVG: 2790600 669.293 -84.3422 357.123 -84.3422 545.031 -29.5355 355.552 -38.5913 -1312.96 GPRESSAVG: 2790600 672.013 -69.4468 357.593 -96.5616 545.626 -18.6557 355.697 -50.7495 -1324.29 ENERGY: 2790600 6306.1240 12268.0407 5051.6694 229.3394 -113001.6061 1189.6217 0.8193 0.0000 35112.9719 -52843.0198 307.6380 -87955.9916 -52654.2221 309.3504 -11998.0742 -14.5030 458252.9839 -32.8786 -35.5504 SMD 2790700 -22.8005 -3.77475 -22.6674 0 -0 9.61837 PRESSURE: 2790700 -11462.9 -450.601 501.642 -450.601 -11567.3 -208.346 507.148 -214.469 -13408 GPRESSURE: 2790700 588.351 -335.722 169.637 -267.199 422.909 6.74205 320.097 -89.7383 -1145.09 PRESSAVG: 2790700 708.584 -214.291 284.646 -214.291 524.709 56.453 293.682 49.4092 -1249.25 GPRESSAVG: 2790700 710.847 -217.616 279.897 -219.205 528.852 55.4137 294.72 48.0245 -1244.43 ENERGY: 2790700 6354.4663 12367.1766 4991.7962 264.4974 -113624.9267 1492.2227 1.2990 0.0000 35388.7763 -52764.6922 310.0544 -88153.4684 -52578.9802 310.0299 -12146.0854 -44.6116 456219.9404 -5.3173 -1.5754 SMD 2790800 -22.2411 -3.89363 -22.6132 0 -0 5.78175 PRESSURE: 2790800 -10444.3 -228.375 539.727 -228.375 -11287 203.17 541.056 192.272 -13288.4 GPRESSURE: 2790800 1106.21 -176.574 502.805 -69.7221 683.995 111.724 315.442 -141.031 -1234.94 PRESSAVG: 2790800 700.287 -143.111 229.219 -143.111 526.473 93.7638 232.345 85.3802 -1255.1 GPRESSAVG: 2790800 695.037 -153.859 227.403 -130.63 526.48 83.3925 225.847 80.4286 -1254.06 ENERGY: 2790800 6361.1114 12373.6936 5085.2842 268.7480 -113007.0995 1181.3633 0.9290 0.0000 34992.1822 -52743.7878 306.5797 -87735.9700 -52556.4842 309.7898 -11673.2069 185.0890 456792.5691 -9.4476 -10.8492 SMD 2790900 -22.4813 -3.86004 -22.9512 0 -0 29.1917 PRESSURE: 2790900 -11708.5 -496.233 165.811 -496.233 -11397.2 173.447 164.011 165.699 -13197 GPRESSURE: 2790900 638.097 -202.61 265.147 -130.052 636.601 -15.9786 151.068 -12.0954 -1246.25 PRESSAVG: 2790900 588.461 -142.939 148.702 -142.939 455.91 -10.6874 149.564 -21.1589 -1008.48 GPRESSAVG: 2790900 592.645 -145.393 148.06 -144.742 452.064 0.501063 152.494 -11.1113 -999.327 ENERGY: 2790900 6363.6194 12232.2608 5074.6272 242.5679 -113376.7317 1286.6977 1.2610 0.0000 35431.6858 -52744.0120 310.4304 -88175.6978 -52553.4537 309.3938 -12100.9370 9.4823 456424.8610 11.9628 15.1272 SMD 2791000 -23.1754 -4.10809 -22.725 0 -0 13.4082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2791000 -11846.6 -350.938 155.791 -350.938 -11772.5 -244.464 146.473 -257.625 -13035.7 GPRESSURE: 2791000 735.701 -229.439 159.358 -266.123 628.086 -215.017 196.918 -288.503 -905.646 PRESSAVG: 2791000 548.868 -64.3623 177.247 -64.3623 500.934 -27.5607 170.865 -38.614 -1069.02 GPRESSAVG: 2791000 557.91 -56.9627 182.571 -70.4726 506.16 -29.9838 174.085 -36.2917 -1076.89 TIMING: 2791000 CPU: 64928.1, 0.0232309/step Wall: 64928.1, 0.0232309/step, 20.7077 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2791000 6476.6752 12398.7614 5068.9774 248.8746 -113343.9506 1100.5107 1.4757 0.0000 35192.2042 -52856.4713 308.3322 -88048.6756 -52669.6933 310.2089 -12218.2574 152.7138 456233.4699 -6.4054 -4.2743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2791000 WRITING COORDINATES TO DCD FILE AT STEP 2791000 WRITING COORDINATES TO RESTART FILE AT STEP 2791000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2791000 FINISHED WRITING RESTART VELOCITIES SMD 2791100 -23.6513 -4.38391 -22.4748 0 0 -4.04637 PRESSURE: 2791100 -11320.9 -65.4888 454.675 -65.4888 -11593.4 197.648 451.02 189.879 -11987.4 GPRESSURE: 2791100 990.669 -185.269 124.48 77.2967 772.658 114.546 317.994 120.847 -248.481 PRESSAVG: 2791100 603.045 -29.1859 216.062 -29.1859 336.925 -21.7013 208.391 -35.4452 -955.743 GPRESSAVG: 2791100 599.036 -45.9269 220.624 -16.5104 340.993 -12.0105 200.576 -36.2805 -960.231 ENERGY: 2791100 6430.2564 12220.9978 5042.5965 251.5536 -113317.0368 1265.7746 1.8289 0.0000 35146.6049 -52957.4242 307.9327 -88104.0291 -52774.1028 309.8323 -11633.8895 504.9486 455605.9081 -5.2578 -6.7341 SMD 2791200 -23.5764 -4.24649 -23.0554 0 -0 36.2269 PRESSURE: 2791200 -11898.2 51.5643 479.625 51.5643 -12313.1 -4.24474 469.96 -12.4022 -13391.2 GPRESSURE: 2791200 262.92 -27.8651 164.622 -116.777 173.515 11.8421 240.844 -106.465 -1353 PRESSAVG: 2791200 604.046 -7.47765 103.837 -7.47765 353.553 -14.7546 100.436 -23.0976 -1037.75 GPRESSAVG: 2791200 592.795 -0.39493 97.5008 -18.3859 352.695 -24.3768 107.292 -24.1331 -1038.48 ENERGY: 2791200 6423.6231 12191.9535 5070.3787 229.4917 -113210.4582 1037.3602 1.9861 0.0000 35322.0076 -52933.6573 309.4695 -88255.6649 -52743.2015 308.7565 -12534.1965 -305.5203 457211.0259 -26.7173 -30.9985 SMD 2791300 -23.2706 -4.5548 -22.8585 0 -0 22.4743 PRESSURE: 2791300 -11372.2 22.9983 203.568 22.9983 -11802.3 -39.6485 196.737 -45.1469 -13324 GPRESSURE: 2791300 927.238 -113.446 147.417 31.5859 682.897 -32.4267 -130.347 -26.1517 -1075.15 PRESSAVG: 2791300 664.03 -3.34518 249.215 -3.34518 409.384 22.8295 242.735 16.3507 -994.651 GPRESSAVG: 2791300 676.243 -3.90182 249.923 0.877576 404.519 19.6488 238.988 12.8822 -994.099 ENERGY: 2791300 6490.8296 12265.1677 5040.2102 249.4254 -113524.2886 1318.5751 0.3978 0.0000 35300.1108 -52859.5721 309.2776 -88159.6829 -52673.8354 309.2100 -12166.1724 178.3269 456580.1176 26.2544 28.8880 SMD 2791400 -22.8015 -4.60274 -22.3868 0 0 -10.3652 PRESSURE: 2791400 -11282.7 -276.42 482.333 -276.42 -11320.6 -365.64 483.665 -373.909 -12981.3 GPRESSURE: 2791400 934.387 -163.391 365.914 -229.197 693.849 -234.966 251.479 -247.847 -898.432 PRESSAVG: 2791400 695.183 -138.099 184.593 -138.099 477.885 -59.1747 182.487 -65.4378 -1231.87 GPRESSAVG: 2791400 694.476 -137.174 185.555 -134.796 476.622 -60.4085 187.695 -63.026 -1227.4 ENERGY: 2791400 6358.2592 12261.2842 5064.9704 254.6388 -113626.6331 1532.0814 0.5306 0.0000 35351.3541 -52803.5144 309.7266 -88154.8685 -52621.1012 309.9187 -11861.5384 243.2679 454420.4520 -19.5996 -18.7690 SMD 2791500 -22.2454 -4.2323 -22.5311 0 0 -0.40846 PRESSURE: 2791500 -11727.6 -79.3739 112.429 -79.3739 -11380.4 2.10486 116.502 1.83688 -13302.4 GPRESSURE: 2791500 762.694 -150.699 128.113 154.051 732.133 -17.3518 175.465 -75.38 -1085.51 PRESSAVG: 2791500 655.381 -83.5306 207.348 -83.5306 465.388 54.0908 210.691 47.1121 -1157.06 GPRESSAVG: 2791500 661.43 -68.797 204.909 -79.2214 466.659 57.6043 215.632 46.0859 -1159.89 ENERGY: 2791500 6424.0199 12252.6822 5033.1247 257.3510 -113424.8070 1250.0259 0.4547 0.0000 35439.6938 -52767.4547 310.5006 -88207.1485 -52578.6804 309.9578 -12136.8160 136.4381 455323.5599 -12.0983 -10.5993 SMD 2791600 -22.1582 -4.38991 -22.5844 0 -0 3.22583 PRESSURE: 2791600 -11958.3 135.564 -298.894 135.564 -11845.6 -119.77 -290.672 -133.425 -12992.3 GPRESSURE: 2791600 568.936 151.544 -182.827 48.1984 407.525 -75.2022 -108.64 -58.8622 -661.372 PRESSAVG: 2791600 620.853 -33.2123 98.4547 -33.2123 584.847 -41.7287 102.943 -48.6576 -1159.36 GPRESSAVG: 2791600 614.512 -38.8728 100.809 -37.8296 593.186 -34.4144 94.983 -45.1785 -1147.88 ENERGY: 2791600 6440.6516 12257.7419 4998.2904 253.1466 -113464.1508 1332.1180 0.9226 0.0000 35470.4729 -52710.8067 310.7702 -88181.2796 -52519.9524 310.4889 -12265.4187 105.0298 456011.4988 15.4458 19.9393 SMD 2791700 -22.7417 -4.67344 -22.6453 0 -0 7.38679 PRESSURE: 2791700 -11873.9 133.592 289.61 133.592 -11541.3 -78.0556 295.335 -83.6544 -13313.6 GPRESSURE: 2791700 537.049 138.932 211.87 231.244 724.567 179.854 210.449 143.614 -1019.8 PRESSAVG: 2791700 561.86 -34.5536 146.206 -34.5536 571.139 -61.0437 154.027 -69.8756 -1195.59 GPRESSAVG: 2791700 559.536 -37.0917 147.92 -34.9362 570.875 -74.3093 153.066 -66.1361 -1209.5 ENERGY: 2791700 6417.4867 12339.2346 5029.4039 244.5603 -113109.7367 1257.1655 0.8975 0.0000 35179.2662 -52641.7220 308.2189 -87820.9882 -52454.2936 310.4105 -12242.9319 80.6051 456712.7507 -20.8646 -26.3621 SMD 2791800 -23.3295 -4.60742 -23.2 0 -0 45.8569 PRESSURE: 2791800 -12069.5 -516.087 289.214 -516.087 -11995.8 -577.685 294.029 -580.705 -13945.3 GPRESSURE: 2791800 524.43 -349.612 254.071 -329.992 334.338 -272.372 196.235 -161.911 -1392.7 PRESSAVG: 2791800 699.576 -39.3063 77.023 -39.3063 587.172 -127.872 84.0954 -132.952 -1143.26 GPRESSAVG: 2791800 699.389 -47.0902 70.6349 -34.5714 583.661 -117.129 96.6951 -133.676 -1139.37 ENERGY: 2791800 6484.4339 12205.4799 4979.6497 254.1687 -113111.5362 1180.2681 0.7425 0.0000 35398.1228 -52608.6707 310.1363 -88006.7935 -52423.0427 310.1772 -12670.1978 -177.9775 457273.6252 47.8303 47.8920 SMD 2791900 -23.2445 -4.94546 -23.3271 0 -0 54.6192 PRESSURE: 2791900 -11081.8 48.3887 294.507 48.3887 -11611.6 -176.488 290.737 -176.43 -13577.4 GPRESSURE: 2791900 1061.49 -222.729 228.657 84.2194 703.316 -111.794 139.655 21.8809 -1260.72 PRESSAVG: 2791900 727.319 -15.411 175.266 -15.411 532.216 -108.685 172.474 -110.34 -1250.37 GPRESSAVG: 2791900 727.561 -19.4503 177.757 -14.0736 523.364 -108.696 170.659 -110.639 -1245.13 ENERGY: 2791900 6431.2550 12318.4638 4990.3800 246.1399 -113307.0270 1254.4058 0.8640 0.0000 35356.8040 -52708.7145 309.7743 -88065.5186 -52521.5051 310.7123 -12090.2589 168.0293 456359.8354 3.0566 1.9323 SMD 2792000 -23.7089 -5.04881 -23.4244 0 -0 61.3071 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2792000 -11664.3 -8.65464 309.819 -8.65464 -11947.9 -95.2163 309.688 -89.8673 -13787.8 GPRESSURE: 2792000 539.033 62.5698 280.156 33.4159 360.153 107.009 231.772 42.9041 -1514.07 PRESSAVG: 2792000 690.164 -50.1953 167.264 -50.1953 471.808 -75.8898 166.621 -72.6631 -1169.44 GPRESSAVG: 2792000 688.681 -34.4843 172.359 -51.0251 473.066 -88.1648 149.826 -78.1559 -1185.97 TIMING: 2792000 CPU: 64951.2, 0.0231781/step Wall: 64951.2, 0.0231781/step, 20.6542 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2792000 6514.8496 12211.8670 4971.2843 233.6691 -113136.4339 1084.5938 1.3906 0.0000 35372.6698 -52746.1098 309.9133 -88118.7796 -52562.4470 310.6053 -12466.6897 -204.9599 457304.5809 -2.4895 -8.0755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2792000 WRITING COORDINATES TO DCD FILE AT STEP 2792000 WRITING COORDINATES TO RESTART FILE AT STEP 2792000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2792000 FINISHED WRITING RESTART VELOCITIES SMD 2792100 -23.3383 -4.91481 -23.3977 0 -0 59.3853 PRESSURE: 2792100 -11364 -344.382 332.679 -344.382 -11146.5 78.5761 335.496 78.2155 -13712.7 GPRESSURE: 2792100 967.164 -50.571 279.755 -202.203 890.734 185.096 202.047 263.958 -1261.89 PRESSAVG: 2792100 679.194 -69.8465 171.891 -69.8465 495.047 -50.6474 174.478 -48.2575 -1179.58 GPRESSAVG: 2792100 675.297 -64.9708 160.953 -65.154 499.204 -38.3139 188.524 -44.6713 -1164.67 ENERGY: 2792100 6426.2543 12242.8160 5012.7522 239.4284 -113403.6893 1307.5958 1.7688 0.0000 35412.4044 -52760.6694 310.2615 -88173.0738 -52576.9798 309.3007 -12074.4108 198.6700 456435.8257 -1.7803 3.2777 SMD 2792200 -23.3176 -4.80319 -22.9097 0 -0 25.4062 PRESSURE: 2792200 -11280.3 -410.817 87.4302 -410.817 -11397 119.773 91.4228 106.974 -13232.5 GPRESSURE: 2792200 1035.29 -142.562 84.8197 -119.494 577.857 -69.256 127.322 -44.3093 -1014.51 PRESSAVG: 2792200 669.318 -52.9437 151.862 -52.9437 537.877 54.8356 157.585 48.2994 -1302.84 GPRESSAVG: 2792200 674.579 -62.6716 157.4 -53.4388 532.437 55.4818 161.666 32.0124 -1301.96 ENERGY: 2792200 6423.2857 12212.2767 4994.1279 234.7520 -113398.0432 1356.5972 1.1633 0.0000 35402.2593 -52773.5810 310.1726 -88175.8403 -52576.8396 310.4058 -11969.9011 199.5442 457248.0662 -31.8813 -31.6473 LDB: ============= START OF LOAD BALANCING ============== 65000.3 LDB: ============== END OF LOAD BALANCING =============== 65000.3 SMD 2792300 -23.3687 -4.78865 -23.1099 0 -0 39.2482 PRESSURE: 2792300 -11746.5 -318.36 132.505 -318.36 -12325.3 -211.795 142.173 -223.943 -14038.8 GPRESSURE: 2792300 511.522 -3.83145 96.7447 -117.986 -181.544 -317.307 -100.235 -278.795 -1852.24 PRESSAVG: 2792300 699.087 -11.6239 59.3834 -11.6239 486.206 8.46467 67.9569 -2.20427 -1256.37 GPRESSAVG: 2792300 698.791 -7.54579 64.0665 -17.7525 486.802 9.79067 57.3005 9.84469 -1257.06 ENERGY: 2792300 6475.3641 12291.5597 5032.6554 236.3167 -113277.4388 1112.5284 1.1257 0.0000 35313.9703 -52813.9185 309.3990 -88127.8888 -52621.7083 309.5464 -12703.5284 -507.4190 458034.9528 -23.6908 -23.8225 LDB: ============= START OF LOAD BALANCING ============== 65002.6 LDB: TIME 65002.6 LOAD: AVG 1.55318 MAX 1.60286 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26959 LDB: TIME 65002.6 LOAD: AVG 1.55318 MAX 1.60286 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26959 LDB: ============== END OF LOAD BALANCING =============== 65002.6 SMD 2792400 -23.1655 -4.63862 -23.3279 0 -0 54.3283 PRESSURE: 2792400 -11358.9 73.4855 173.027 73.4855 -11420.1 89.391 182.803 82.4149 -13171.5 GPRESSURE: 2792400 934.675 225.227 156.944 284.547 572.213 161.473 -1.1721 154.449 -1103.48 PRESSAVG: 2792400 707.089 3.95372 125.682 3.95372 486.409 -2.5641 135.184 -14.9208 -1205.27 GPRESSAVG: 2792400 707.878 0.00191398 124.784 -0.947028 493.174 -7.54333 132.042 -3.85589 -1204.31 ENERGY: 2792400 6439.5188 12226.6605 5077.3230 251.8795 -113206.4068 1238.4748 1.3035 0.0000 35116.5903 -52854.6565 307.6697 -87971.2467 -52672.7288 309.2387 -11983.4835 134.4701 456398.2356 -3.9242 -1.0854 SMD 2792500 -23.2373 -4.77861 -23.0956 0 -0 38.1188 PRESSURE: 2792500 -12177.2 18.938 282.041 18.938 -11315 -69.4705 311.88 -73.7687 -13479.1 GPRESSURE: 2792500 226.348 109.478 58.203 90.3709 525.62 172.755 195.429 71.0827 -1446.65 PRESSAVG: 2792500 620.833 89.4652 96.7548 89.4652 614.825 -32.466 117.961 -36.111 -1270.75 GPRESSAVG: 2792500 617.612 86.1002 84.3786 98.1588 603.423 -25.6503 119.916 -38.7501 -1269.63 ENERGY: 2792500 6477.2261 12443.5364 4975.9274 259.3401 -112911.4228 1035.2200 1.8743 0.0000 34927.7952 -52790.5033 306.0156 -87718.2985 -52606.0322 308.8755 -12323.7509 -231.5609 457684.7098 -11.6976 -16.1981 SMD 2792600 -23.3236 -4.76237 -22.5838 0 -0 2.48796 PRESSURE: 2792600 -11948.7 -195.776 -17.2003 -195.776 -11441.2 53.5505 6.89404 41.9966 -14011.6 GPRESSURE: 2792600 560.807 -37.8916 -71.56 -25.4554 428.056 87.6557 -57.1462 139.942 -1797.08 PRESSAVG: 2792600 727.097 -25.2848 75.1257 -25.2848 612.127 22.4544 102.86 16.8999 -1336.7 GPRESSAVG: 2792600 729.138 -4.89912 83.2562 -37.8348 621.575 11.5573 98.1399 15.4752 -1344.6 ENERGY: 2792600 6436.1935 12250.0014 4953.2523 253.8303 -113364.1847 1234.7284 1.2951 0.0000 35402.1602 -52832.7236 310.1717 -88234.8837 -52641.4021 309.7973 -12467.1507 -269.4057 456529.8192 0.8415 2.0371 SMD 2792700 -23.3808 -4.99504 -23.1483 0 -0 41.6355 PRESSURE: 2792700 -11915.7 -157.961 -29.1755 -157.961 -11287.7 -81.0967 -0.300612 -93.5796 -13080.7 GPRESSURE: 2792700 556.146 -142.864 -92.6083 -153.538 699.24 97.6949 -106.019 18.5252 -940.434 PRESSAVG: 2792700 612.117 -132.803 53.9157 -132.803 694.255 61.519 81.2795 49.4722 -1332.26 GPRESSAVG: 2792700 616.918 -139.244 55.9104 -119.172 696.438 70.5892 94.2076 48.7992 -1327.03 ENERGY: 2792700 6455.0573 12372.5889 5001.1596 257.9687 -113538.3655 1294.8619 1.5814 0.0000 35325.3765 -52829.7712 309.4990 -88155.1478 -52647.6777 308.9731 -12094.6752 104.9842 455962.1026 -8.6310 -4.5573 SMD 2792800 -23.4354 -4.79503 -23.2688 0 -0 49.9391 PRESSURE: 2792800 -12063.9 -46.5716 51.7297 -46.5716 -12166.9 -149.711 85.5495 -165.18 -14148.7 GPRESSURE: 2792800 214.882 -37.3418 -220.8 39.3336 -120.28 80.2769 -105.625 -17.8821 -2047.11 PRESSAVG: 2792800 716.67 -32.0564 130.507 -32.0564 649.08 -17.2149 159.131 -32.2654 -1359.31 GPRESSAVG: 2792800 713.946 -42.5349 119.765 -38.3664 641.283 -24.6733 160.119 -32.3298 -1352.27 ENERGY: 2792800 6376.4434 12215.9493 5033.8070 243.6319 -112989.2848 841.6758 2.5412 0.0000 35487.8134 -52787.4226 310.9221 -88275.2360 -52587.7020 310.0884 -12793.1790 -650.8361 457843.2022 2.1474 0.9869 SMD 2792900 -23.3476 -4.87361 -23.0476 0 -0 34.5017 PRESSURE: 2792900 -11913.3 57.2238 -394.681 57.2238 -11478.2 -137.21 -371.228 -148.135 -13477.2 GPRESSURE: 2792900 651.067 60.1307 -431.898 88.0697 671.433 4.50486 -408.401 125.482 -1221 PRESSAVG: 2792900 733.233 -132.158 66.1306 -132.158 614.221 74.4075 96.7937 60.6236 -1295.27 GPRESSAVG: 2792900 730.808 -128.05 75.9406 -134.643 617.819 80.6629 97.228 50.5215 -1305.6 ENERGY: 2792900 6387.5820 12336.4530 5043.6733 252.3108 -113555.7189 1478.8228 1.4643 0.0000 35319.7058 -52735.7071 309.4493 -88055.4128 -52551.4997 309.7459 -12289.5828 33.8346 457232.1460 17.3935 14.3428 SMD 2793000 -23.1956 -4.52436 -22.7597 0 -0 14.4276 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2793000 -11312.6 251.415 -30.2687 251.415 -11208.6 -173.025 -19.6316 -178.454 -13785.1 GPRESSURE: 2793000 993.589 121.774 101.38 341.381 780.648 110.996 -100.046 -40.5081 -1263.65 PRESSAVG: 2793000 646.956 -154.634 52.181 -154.634 584.304 124.546 71.9129 116.918 -1305.95 GPRESSAVG: 2793000 639.396 -151.084 50.0491 -148.325 583.283 116.086 72.341 127.604 -1303.63 TIMING: 2793000 CPU: 64974.5, 0.0233121/step Wall: 64974.5, 0.0233121/step, 20.7672 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2793000 6328.0330 12384.5705 4992.0024 262.3784 -113269.5557 1216.3519 0.8095 0.0000 35342.0010 -52743.4089 309.6446 -88085.4100 -52553.5724 310.5751 -12102.1008 170.1956 457104.7280 -24.8981 -26.9830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2793000 WRITING COORDINATES TO DCD FILE AT STEP 2793000 WRITING COORDINATES TO RESTART FILE AT STEP 2793000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2793000 FINISHED WRITING RESTART VELOCITIES SMD 2793100 -23.3882 -4.4015 -22.8668 0 -0 21.8054 PRESSURE: 2793100 -11538.6 151.476 -104.365 151.476 -11701.7 -67.3334 -94.8837 -74.0356 -13827 GPRESSURE: 2793100 459.739 -96.6321 48.4927 108.702 220.861 -3.42011 -34.5829 -228.418 -1597.41 PRESSAVG: 2793100 736.106 -102.942 79.79 -102.942 563.911 -8.87604 86.2819 -14.2633 -1302.11 GPRESSAVG: 2793100 741.731 -111.891 81.9947 -108.405 567.481 -5.81817 79.6186 -26.058 -1309.58 ENERGY: 2793100 6439.3906 12365.8147 5001.3683 249.4912 -113068.6155 1114.9533 0.8198 0.0000 35270.0363 -52626.7413 309.0141 -87896.7775 -52443.1587 309.9336 -12355.7743 -305.6027 456384.8108 -0.6967 -0.1224 SMD 2793200 -23.2995 -4.52309 -22.853 0 -0 20.7746 PRESSURE: 2793200 -11864.6 3.17789 358.966 3.17789 -12103 -331.369 368.85 -344.22 -13350.7 GPRESSURE: 2793200 252.886 -231.325 305.612 -59.6332 274.143 -46.5725 170.631 5.23433 -1282.73 PRESSAVG: 2793200 746.101 -163.874 147.277 -163.874 560.274 146.758 158.632 141.254 -1216.42 GPRESSAVG: 2793200 739.6 -164.961 144.105 -151.985 558.109 146.457 161.421 145.999 -1216.4 ENERGY: 2793200 6419.9970 12380.6994 4972.1725 247.3136 -113171.4849 1101.5355 1.0718 0.0000 35421.9810 -52626.7140 310.3454 -88048.6950 -52438.5956 310.4038 -12439.4113 -251.9012 456179.3573 29.9840 27.1017 SMD 2793300 -22.7947 -4.75491 -22.6308 0 -0 5.26704 PRESSURE: 2793300 -11122.1 -80.87 442.502 -80.87 -11537.5 -126.29 448.896 -137.542 -12608.9 GPRESSURE: 2793300 887.766 -132.383 289.787 -80.5463 673.085 -30.1283 106.652 75.4125 -874.797 PRESSAVG: 2793300 708.799 -55.4756 142.082 -55.4756 359.276 -10.3808 149.555 -23.8715 -1213.17 GPRESSAVG: 2793300 705.943 -48.4553 141.034 -70.7863 362.24 -8.93991 154.139 -16.4872 -1205.94 ENERGY: 2793300 6293.7857 12379.8883 5054.5307 258.6477 -113198.9621 1091.5186 0.9783 0.0000 35519.9712 -52599.6415 311.2039 -88119.6127 -52411.5016 310.3584 -11756.1783 228.6847 456021.7896 -48.3656 -45.9188 SMD 2793400 -22.5075 -4.8683 -22.4743 0 0 -5.67652 PRESSURE: 2793400 -10887.3 60.2561 368.223 60.2561 -11185.3 69.6731 374.411 72.9109 -12813 GPRESSURE: 2793400 877.778 50.2282 301.483 263.645 722.726 -46.7616 286.377 -105.394 -835.388 PRESSAVG: 2793400 723.328 -98.2024 208.556 -98.2024 474.047 2.18486 212.75 -2.79681 -1159.22 GPRESSAVG: 2793400 734.506 -108.108 208.432 -91.3466 474.821 -6.68901 212.653 -5.4091 -1161.31 ENERGY: 2793400 6483.9403 12251.4647 5019.9165 251.2975 -113297.2808 1342.3460 0.2806 0.0000 35305.3543 -52642.6809 309.3236 -87948.0352 -52463.0728 310.5608 -11628.5221 255.0386 455521.1482 12.7179 16.0054 SMD 2793500 -22.8112 -4.63917 -23.1529 0 -0 41.4043 PRESSURE: 2793500 -11086.7 -447.441 389.119 -447.441 -11844.5 -81.3118 389.578 -76.7764 -12894.3 GPRESSURE: 2793500 722.847 -260.269 348.97 -187.215 411.598 -64.9133 411.945 -104.889 -977.966 PRESSAVG: 2793500 845.047 -76.5075 149.787 -76.5075 421.107 57.0843 155.187 62.2121 -1282.65 GPRESSAVG: 2793500 840.328 -74.6587 165.055 -74.9719 416.008 53.4284 147.948 59.5315 -1268.38 ENERGY: 2793500 6350.5665 12309.4091 5000.4462 272.0497 -113141.0379 1314.4194 0.4405 0.0000 35225.1734 -52668.5330 308.6211 -87893.7063 -52481.3180 310.5426 -11941.8592 52.1595 457058.3018 -5.4991 -4.0143 SMD 2793600 -23.3872 -4.72416 -23.3071 0 -0 52.0433 PRESSURE: 2793600 -11056.8 -72.5046 -39.1245 -72.5046 -11606.5 357.529 -45.1428 358.443 -12973.5 GPRESSURE: 2793600 1110.64 183.66 180.558 -124.369 866.994 230.46 34.672 -50.3631 -1041.58 PRESSAVG: 2793600 699.39 -123.504 167.672 -123.504 353.435 1.86885 164.445 2.7212 -1120.46 GPRESSAVG: 2793600 699.417 -108.033 161.277 -136.508 366.649 14.5975 162.642 5.98592 -1135.46 ENERGY: 2793600 6321.7668 12282.2381 5045.8568 244.7912 -113354.9354 1442.5367 0.3929 0.0000 35407.1705 -52610.1824 310.2156 -88017.3530 -52420.1595 310.3257 -11878.9567 312.0168 456442.6334 -22.5459 -23.1305 SMD 2793700 -23.4334 -4.55962 -23.277 0 -0 49.8878 PRESSURE: 2793700 -11189.2 -154.388 286.594 -154.388 -11558.4 306.004 283.762 291.526 -13075 GPRESSURE: 2793700 695.314 -41.9448 164.646 43.5821 494.176 186.16 442.709 183.277 -997.974 PRESSAVG: 2793700 798.964 -168.075 218.199 -168.075 339.061 117.642 213.508 109.559 -1182.34 GPRESSAVG: 2793700 804.565 -177.404 213.881 -159.853 329.509 118.613 218.892 106.776 -1183.23 ENERGY: 2793700 6352.9016 12336.3280 4966.2525 243.9634 -113098.1103 1280.0005 0.5701 0.0000 35349.8724 -52568.2219 309.7136 -87918.0943 -52380.7127 310.2293 -11940.8523 63.8387 457275.9432 -14.7725 -16.3865 SMD 2793800 -23.0905 -4.33312 -23.7009 0 -0 79.2692 PRESSURE: 2793800 -11534.8 -470.143 81.4183 -470.143 -12155.6 -102.891 67.4582 -109.676 -13331.5 GPRESSURE: 2793800 514.324 -165.668 86.7126 -155.517 236.677 -113.899 160.245 22.4556 -946.946 PRESSAVG: 2793800 764.778 -38.7405 145.813 -38.7405 232.156 -99.8096 136.651 -108.44 -1033.58 GPRESSAVG: 2793800 764.534 -36.3066 139.751 -44.3911 229.865 -93.6959 136.336 -105.271 -1032.86 ENERGY: 2793800 6374.0289 12438.6434 5000.4269 232.7627 -113222.0790 1286.4946 1.3654 0.0000 35360.4905 -52527.8665 309.8066 -87888.3571 -52339.8665 310.7102 -12340.6382 -65.3151 457230.8217 -12.2164 -12.8217 SMD 2793900 -22.8435 -4.58852 -23.1749 0 -0 42.6551 PRESSURE: 2793900 -11294.5 -270.863 466.641 -270.863 -12199.9 -7.45179 447.721 -8.65436 -13193.4 GPRESSURE: 2793900 970.228 -193.456 438.578 -130.737 264.802 -63.0058 76.5356 8.60765 -1160.85 PRESSAVG: 2793900 750.608 -50.018 249.761 -50.018 451.87 -47.3944 231.446 -48.3936 -1068.27 GPRESSAVG: 2793900 747.872 -46.0963 256.1 -53.5096 454.641 -54.0849 227.658 -40.4225 -1073.78 ENERGY: 2793900 6431.1513 12234.1596 5038.1160 257.9328 -113141.6802 1252.5322 0.5553 0.0000 35254.2483 -52672.9846 308.8758 -87927.2329 -52486.7215 310.0243 -12229.2758 24.7270 457394.0712 44.7365 42.9108 SMD 2794000 -22.4071 -4.6243 -23.1038 0 -0 37.6463 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2794000 -10957.7 -325.657 559.63 -325.657 -11793 -359.327 548.92 -368.87 -12613.9 GPRESSURE: 2794000 1099.16 -180.751 331.499 -224.059 456.909 -89.6661 501.927 -268.799 -569.579 PRESSAVG: 2794000 834.136 -71.2894 249.485 -71.2894 349.026 -87.491 236.603 -90.5456 -1152.19 GPRESSAVG: 2794000 831.482 -80.0293 247.244 -60.1357 341.45 -87.5728 233.306 -93.8832 -1142.66 TIMING: 2794000 CPU: 64997.6, 0.0230678/step Wall: 64997.6, 0.0230678/step, 20.5432 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2794000 6369.8727 12232.9589 5064.5083 251.8797 -113221.4710 1280.9705 0.7294 0.0000 35339.1335 -52681.4180 309.6195 -88020.5515 -52491.4643 309.0048 -11788.2026 328.8291 456464.1855 10.3248 10.0891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2794000 WRITING COORDINATES TO DCD FILE AT STEP 2794000 WRITING COORDINATES TO RESTART FILE AT STEP 2794000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2794000 FINISHED WRITING RESTART VELOCITIES SMD 2794100 -22.2148 -4.45293 -23.4104 0 -0 58.8787 PRESSURE: 2794100 -11097.4 63.4842 535.889 63.4842 -11983.8 218.337 530.055 207.429 -12450.2 GPRESSURE: 2794100 690.02 83.3845 324.321 -96.6785 169.575 234.023 419.713 196.07 -745.143 PRESSAVG: 2794100 780.133 -56.4947 377.069 -56.4947 251.136 -89.5047 366.748 -100.965 -1137.49 GPRESSAVG: 2794100 778.178 -55.8082 381.775 -55.7437 258.896 -82.6995 372.014 -105.635 -1135.8 ENERGY: 2794100 6360.0504 12357.5646 4997.5073 266.3589 -113091.9965 1039.0641 1.0317 0.0000 35326.7839 -52743.6355 309.5113 -88070.4194 -52558.9722 309.6968 -11843.8016 38.1506 456530.0004 -35.4073 -32.9091 SMD 2794200 -22.5851 -4.51268 -22.6552 0 -0 6.33599 PRESSURE: 2794200 -11409.7 -519.258 382.591 -519.258 -12398.5 -180.468 372.454 -192.252 -13317.7 GPRESSURE: 2794200 596.214 -269.119 -16.8409 -301.686 -267.086 -271.083 185.092 -207.433 -1596.64 PRESSAVG: 2794200 775.29 -95.44 221.598 -95.44 353.07 -105.088 211.857 -115.159 -1174 GPRESSAVG: 2794200 778.481 -98.1873 217.896 -94.0282 352.99 -113.56 197.455 -109.96 -1176.14 ENERGY: 2794200 6459.5090 12261.5883 5073.0267 258.3295 -113268.6885 1120.5226 0.8997 0.0000 35484.0580 -52610.7547 310.8892 -88094.8127 -52436.4550 310.0608 -12375.3047 -422.5051 456766.5988 -15.2146 -14.8910 SMD 2794300 -23.0306 -4.27816 -22.6554 0 -0 6.28208 PRESSURE: 2794300 -11160 -233.916 732.584 -233.916 -11393.2 -401.468 733.947 -418.865 -13120.3 GPRESSURE: 2794300 974.109 156.609 404.715 22.3789 603.065 -380.204 458.451 -278.192 -1044.71 PRESSAVG: 2794300 860.459 -94.3019 253.418 -94.3019 250.834 -128.444 251.276 -145.325 -1182.62 GPRESSAVG: 2794300 869.849 -88.411 257.405 -95.5742 246.965 -123.503 258.387 -154.923 -1187.44 ENERGY: 2794300 6358.3810 12303.2790 5015.7190 246.4235 -113206.9990 1260.9798 4.3448 0.0000 35402.8509 -52615.0209 310.1778 -88017.8718 -52432.5374 310.8652 -11891.1853 177.4879 456159.7931 -23.7760 -23.5431 SMD 2794400 -23.0034 -4.32621 -23.3449 0 -0 54.114 PRESSURE: 2794400 -11607.3 69.8723 282.401 69.8723 -11450.3 -358.984 285.975 -372.489 -13081.6 GPRESSURE: 2794400 849.238 -10.136 -64.3751 46.8153 869.549 -130.311 98.2009 -66.5597 -1005.91 PRESSAVG: 2794400 779.656 -159.689 285.782 -159.689 449.305 -30.7246 287.905 -43.8874 -1267.85 GPRESSAVG: 2794400 782.284 -149.979 278.518 -164.099 449.323 -35.1213 298.14 -31.4665 -1264.35 ENERGY: 2794400 6487.3522 12205.1932 5008.9359 248.2841 -113349.6355 1266.2184 1.3839 0.0000 35474.3550 -52657.9127 310.8042 -88132.2677 -52482.0305 310.1314 -12046.3868 237.6268 455288.2388 -12.9632 -10.9134 SMD 2794500 -23.1365 -4.22304 -23.3849 0 -0 56.8301 PRESSURE: 2794500 -11637.4 -353.795 372.423 -353.795 -12550.6 -42.0218 361.48 -61.3033 -12920.1 GPRESSURE: 2794500 851.4 -217.798 48.9728 -331.63 55.402 -10.0741 234.11 64.8969 -1166.01 PRESSAVG: 2794500 761.736 -125.826 202.126 -125.826 346.745 -160.294 197.312 -178.143 -1171.76 GPRESSAVG: 2794500 751.662 -141.965 207.771 -123.666 350.136 -162.055 193.432 -179.583 -1168.55 ENERGY: 2794500 6411.6403 12284.1082 5115.3447 258.0385 -113425.2454 1164.6210 1.1634 0.0000 35577.3147 -52613.0147 311.7063 -88190.3293 -52418.6152 310.6067 -12369.3912 -86.4032 455963.8999 -21.0946 -22.2503 SMD 2794600 -23.1394 -4.59616 -23.2875 0 -0 49.9893 PRESSURE: 2794600 -11980.6 -455.351 259.615 -455.351 -11677.2 -545.757 250.928 -566.273 -13337 GPRESSURE: 2794600 532.623 -47.1263 168.795 -331.662 455.523 -236.749 111.017 -332.988 -1134.78 PRESSAVG: 2794600 726.842 -109.92 217.302 -109.92 400.438 -70.2789 204.605 -89.7598 -1091.89 GPRESSAVG: 2794600 726.964 -107.141 199.897 -108.843 394.313 -76.141 211.996 -88.1921 -1089.06 ENERGY: 2794600 6470.8765 12392.2763 4989.6582 259.4787 -113247.9059 1222.2059 1.0935 0.0000 35258.7587 -52653.5580 308.9153 -87912.3167 -52469.5490 310.5403 -12331.5994 -48.8765 456165.5091 11.7970 10.7396 SMD 2794700 -23.0387 -4.81012 -23.2658 0 -0 48.411 PRESSURE: 2794700 -12497.7 -567.818 441.74 -567.818 -12324.7 -252.361 433.684 -268.935 -14011.9 GPRESSURE: 2794700 -113.572 -126.138 361.981 -537.78 -185.002 -25.3027 328.507 -83.9325 -1773.66 PRESSAVG: 2794700 714.809 -107.593 176.278 -107.593 435.287 -165.312 168.058 -182.232 -1204.16 GPRESSAVG: 2794700 715.501 -112.143 190.27 -96.6953 430.281 -149.189 163.078 -185.107 -1204.38 ENERGY: 2794700 6480.5489 12315.5552 5033.2132 235.0266 -113028.0708 987.2501 0.8009 0.0000 35287.7171 -52687.9588 309.1690 -87975.6758 -52498.6969 310.4226 -12944.7756 -690.7429 457300.5936 -18.0226 -19.5327 SMD 2794800 -23.3159 -4.4268 -23.5223 0 -0 66.1674 PRESSURE: 2794800 -11673.4 -540.08 477.064 -540.08 -10738.4 -286.856 469.423 -301.442 -12770.6 GPRESSURE: 2794800 871.705 -370.054 418.754 -269.07 1319.81 -200.967 150.519 -453.507 -756.472 PRESSAVG: 2794800 618.007 -117.788 284.435 -117.788 503.732 -113.342 276.576 -129.749 -1111.54 GPRESSAVG: 2794800 616.621 -112.228 292.396 -127.795 509.751 -128.021 273.316 -133.815 -1110.31 ENERGY: 2794800 6330.7157 12284.0398 4996.6640 230.6884 -113217.7212 1285.1356 1.0670 0.0000 35317.2933 -52772.1173 309.4282 -88089.4106 -52585.3413 309.9336 -11727.4731 478.3485 455444.2515 3.3990 5.3556 SMD 2794900 -23.6347 -4.22076 -23.2423 0 -0 46.6445 PRESSURE: 2794900 -11395.8 -325.455 805.013 -325.455 -11896.5 136.26 795.416 125.386 -13114.6 GPRESSURE: 2794900 661.53 -147.838 447.079 -134.749 158.833 14.6397 448.965 -100.471 -1062.02 PRESSAVG: 2794900 767.591 -51.7294 283 -51.7294 480.448 -114.436 277.866 -127.547 -1273.57 GPRESSAVG: 2794900 764.381 -62.2654 275.036 -51.1303 481.267 -109.56 274.202 -122.865 -1277.27 ENERGY: 2794900 6388.8658 12358.3283 5029.2830 252.1177 -113194.8092 1171.5045 0.4599 0.0000 35248.4658 -52745.7843 308.8251 -87994.2501 -52555.4446 309.8336 -12135.6437 -80.5532 456281.6678 -8.5104 -10.5393 SMD 2795000 -23.2922 -4.10476 -22.9979 0 -0 29.5877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2795000 -11898 -653.266 -46.7391 -653.266 -11970.1 49.7704 -48.093 29.7567 -13460.3 GPRESSURE: 2795000 129.063 -400.514 34.3795 -212.722 86.2928 -38.6099 51.6886 94.1486 -1526.51 PRESSAVG: 2795000 806.236 -104.958 251.168 -104.958 401.833 -2.2946 245.787 -17.2284 -1196.49 GPRESSAVG: 2795000 812.727 -91.4321 252.503 -107.807 398.599 -2.76684 254.244 -15.7121 -1196.94 TIMING: 2795000 CPU: 65020.8, 0.0231495/step Wall: 65020.8, 0.0231495/step, 20.6095 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2795000 6351.0013 12271.8825 5021.0664 240.7509 -113052.9440 1068.3999 1.1684 0.0000 35333.8174 -52764.8572 309.5729 -88098.6747 -52574.3144 309.4653 -12442.7769 -437.0514 456725.5016 3.8587 4.7945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2795000 WRITING COORDINATES TO DCD FILE AT STEP 2795000 WRITING COORDINATES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART VELOCITIES SMD 2795100 -22.7992 -3.84795 -22.9088 0 -0 23.3322 PRESSURE: 2795100 -11559.9 -208.503 342.739 -208.503 -11607.4 146.723 330.539 129.505 -12944.8 GPRESSURE: 2795100 691.471 -192.883 482.771 -172.932 603.419 225.957 237.506 -1.8838 -1138.92 PRESSAVG: 2795100 639.741 -138.942 201.768 -138.942 486.451 7.65878 194.699 -11.1547 -1197.1 GPRESSAVG: 2795100 639.911 -146.729 204.536 -133.362 490.347 14.5892 193.312 -11.1964 -1201.12 ENERGY: 2795100 6338.7516 12200.4843 5053.3419 239.7467 -113413.7009 1326.8627 1.3398 0.0000 35463.6720 -52789.5019 310.7106 -88253.1739 -52602.9883 309.7275 -12037.3498 51.9905 455589.4992 -23.6374 -23.6194 SMD 2795200 -22.7211 -3.26614 -23.1476 0 -0 39.8566 PRESSURE: 2795200 -11371.4 61.9029 -14.229 61.9029 -11515.9 -51.639 -34.9642 -61.7925 -12951.2 GPRESSURE: 2795200 1011.13 -71.6842 -106.443 98.408 879.42 6.06836 -39.118 4.7265 -828.266 PRESSAVG: 2795200 669.373 -173.113 170.279 -173.113 562.877 -29.486 154.928 -45.5873 -1256.14 GPRESSAVG: 2795200 668.899 -170.606 161.823 -185.641 559.726 -27.9863 156.291 -50.7244 -1255.74 ENERGY: 2795200 6380.7184 12282.8203 5026.6764 255.4136 -113580.6162 1460.2478 1.6897 0.0000 35395.1604 -52777.8896 310.1104 -88173.0500 -52592.3432 310.8478 -11946.1436 354.0945 455435.2879 -7.9638 -9.0387 SMD 2795300 -22.4869 -3.03828 -23.534 0 -0 66.6284 PRESSURE: 2795300 -11757.6 -289.87 -31.2471 -289.87 -11869.8 80.2256 -46.7248 75.4407 -13309.8 GPRESSURE: 2795300 277.234 -287.6 -7.25901 -93.6947 314.184 55.758 -142.813 162.086 -1415.31 PRESSAVG: 2795300 723.887 -114.293 96.4589 -114.293 451.994 21.3185 77.912 14.0911 -1216.51 GPRESSAVG: 2795300 722.59 -117.259 95.4962 -103.866 462.154 9.66668 70.3008 15.3465 -1208.69 ENERGY: 2795300 6467.2312 12206.2101 5013.7878 237.4598 -113072.8432 1137.8895 0.8815 0.0000 35136.6683 -52872.7150 307.8456 -88009.3833 -52691.2452 309.2764 -12312.3623 -274.6298 456340.7490 -13.5415 -7.9816 SMD 2795400 -22.6021 -3.02165 -23.3612 0 -0 54.5541 PRESSURE: 2795400 -11662.9 21.9558 292.648 21.9558 -12095.6 7.87833 269.707 3.63338 -13788.9 GPRESSURE: 2795400 281.293 35.7845 146.71 -18.4947 206.076 190.699 297.776 24.5991 -1729.35 PRESSAVG: 2795400 694.761 20.6517 -35.0716 20.6517 485.059 6.57452 -53.9712 3.62011 -1131.68 GPRESSAVG: 2795400 703.319 20.273 -47.395 11.0318 479.878 16.9497 -47.3462 1.47204 -1126.81 ENERGY: 2795400 6478.0201 12237.4341 5081.8990 242.9071 -113302.9585 1066.4844 1.5139 0.0000 35351.4219 -52843.2779 309.7272 -88194.6999 -52657.3233 309.4496 -12515.7908 -413.9946 455451.0347 16.0458 18.7967 SMD 2795500 -22.5923 -3.55286 -23.1021 0 -0 36.4813 PRESSURE: 2795500 -12119.6 157.73 -316.493 157.73 -12227 -209.682 -338.452 -226.8 -13126.6 GPRESSURE: 2795500 469.078 93.3273 -401.863 97.1379 550.551 -81.9444 -314.223 -247.09 -1136.76 PRESSAVG: 2795500 736.885 -15.7085 105.137 -15.7085 529.177 -18.2894 84.8482 -27.3779 -1220.47 GPRESSAVG: 2795500 736.859 -24.9352 117.776 -12.2739 531.576 -19.8043 86.7513 -37.2529 -1221.73 ENERGY: 2795500 6453.1097 12276.4241 5050.8008 235.1120 -113478.5345 1318.4757 2.5287 0.0000 35266.2977 -52875.7858 308.9814 -88142.0835 -52692.5395 309.2383 -12491.0755 -39.0443 454715.6564 15.1975 15.5673 SMD 2795600 -22.8541 -4.00462 -22.7942 0 -0 15.0248 PRESSURE: 2795600 -12153 141.132 132.41 141.132 -11906.7 -83.8949 112.805 -99.3474 -13074.1 GPRESSURE: 2795600 574.425 3.85254 130.185 122.328 501.96 -42.5192 -160.977 -140.129 -1101.16 PRESSAVG: 2795600 645.81 34.9113 155.981 34.9113 403.626 -31.8013 138.034 -47.2672 -1015.54 GPRESSAVG: 2795600 639.323 45.6526 159.371 30.8336 404.166 -25.3658 131.452 -56.165 -1021.93 ENERGY: 2795600 6386.2449 12278.2401 5064.4123 241.2189 -113479.7636 1256.6342 2.2696 0.0000 35351.9478 -52898.7957 309.7318 -88250.7435 -52711.5081 310.0658 -12377.9318 -8.2599 455434.6598 11.2995 7.1865 SMD 2795700 -23.5031 -4.2857 -22.932 0 -0 24.5259 PRESSURE: 2795700 -10903.5 311.14 10.2918 311.14 -11235.4 102.041 -0.601424 90.7006 -12730.5 GPRESSURE: 2795700 1269.23 61.5517 -37.1959 75.651 981.474 256.473 33.118 3.04966 -897.721 PRESSAVG: 2795700 690.197 19.4827 99.3866 19.4827 469.493 40.667 83.2046 25.0188 -1158.19 GPRESSAVG: 2795700 683.108 23.6995 101.391 30.5272 466.925 39.1608 92.1028 42.1524 -1163.74 ENERGY: 2795700 6276.0932 12124.7739 5029.5108 237.8041 -113379.2621 1412.2453 0.9923 0.0000 35419.7874 -52878.0550 310.3261 -88297.8424 -52686.9277 310.3236 -11623.1307 450.9939 455924.6991 0.5012 -4.5704 SMD 2795800 -23.8765 -4.45903 -23.226 0 -0 44.8861 PRESSURE: 2795800 -11704.7 61.5704 -183.016 61.5704 -11976.1 -260.385 -189.288 -276.965 -13270.7 GPRESSURE: 2795800 388.133 -117.13 -107.293 0.969425 235.288 -150.023 32.2298 -61.0452 -1410.62 PRESSAVG: 2795800 676.535 10.3559 60.8732 10.3559 508.435 -72.7378 49.2496 -88.0887 -1213.31 GPRESSAVG: 2795800 681.031 6.67266 65.9948 10.9728 498.825 -87.909 52.4941 -91.3572 -1203.67 ENERGY: 2795800 6405.3071 12283.0373 5020.7162 251.2883 -113045.9866 913.3083 0.8029 0.0000 35304.1410 -52867.3855 309.3129 -88171.5265 -52681.7275 310.0304 -12317.1980 -262.3996 456618.3905 -9.4455 -7.9370 SMD 2795900 -23.631 -4.20942 -23.302 0 -0 50.0937 PRESSURE: 2795900 -11924.8 -12.6884 143.536 -12.6884 -11720.8 -144.789 138.871 -163.004 -12989.2 GPRESSURE: 2795900 386.461 34.6982 212.755 -137.918 522.147 -154.617 97.5199 -37.6153 -1121.1 PRESSAVG: 2795900 722.82 -22.5593 85.513 -22.5593 405.817 -75.3985 77.5849 -94.6187 -1050.53 GPRESSAVG: 2795900 730.545 -19.1013 80.6316 -21.757 421.778 -60.6386 69.1327 -89.6908 -1058.06 ENERGY: 2795900 6394.2639 12102.4342 5035.9970 247.4115 -113173.2706 1164.0435 0.9930 0.0000 35320.9396 -52907.1879 309.4601 -88228.1275 -52718.9085 309.9435 -12211.5974 -70.8320 456455.2804 26.0349 31.4198 SMD 2796000 -23.2174 -4.15069 -23.2863 0 -0 48.9316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2796000 -11248.8 255.42 346.205 255.42 -11454.6 -39.06 347.903 -58.4613 -13538.2 GPRESSURE: 2796000 905.188 175.48 158.58 186.933 775.262 -123.217 216.773 -221.433 -1247.69 PRESSAVG: 2796000 626.542 103.281 159.282 103.281 371.171 -116.769 158.418 -130.862 -1070.95 GPRESSAVG: 2796000 629.245 106.165 154.888 100.312 358.896 -122.241 155.986 -133.569 -1070.75 TIMING: 2796000 CPU: 65044, 0.0232811/step Wall: 65044, 0.0232811/step, 20.7202 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2796000 6401.7072 12184.7284 5107.7397 243.9773 -113317.1210 1213.5825 0.7908 0.0000 35318.1357 -52846.4594 309.4355 -88164.5951 -52659.4033 310.1900 -12080.5301 144.2549 455522.4461 -24.4133 -27.5372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2796000 WRITING COORDINATES TO DCD FILE AT STEP 2796000 WRITING COORDINATES TO RESTART FILE AT STEP 2796000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2796000 FINISHED WRITING RESTART VELOCITIES SMD 2796100 -23.0911 -4.15201 -22.998 0 -0 28.831 PRESSURE: 2796100 -12306.5 280.234 110.234 280.234 -11593.2 -384.828 115.159 -397.855 -13253.6 GPRESSURE: 2796100 244.209 199.614 -61.1952 91.7129 477.035 -296.555 73.3801 -332.33 -1083.11 PRESSAVG: 2796100 577.602 47.7345 130.126 47.7345 406.884 -100.438 135.805 -113.892 -1084.5 GPRESSAVG: 2796100 570.273 43.7715 132.321 45.5269 415.724 -88.2967 144.036 -116.497 -1080.83 ENERGY: 2796100 6369.7469 12268.4403 5063.9327 264.7163 -113105.1520 1038.2942 0.8302 0.0000 35306.3376 -52792.8539 309.3322 -88099.1914 -52611.2301 310.2674 -12384.4352 -120.6206 456187.7123 -33.3392 -31.6104 SMD 2796200 -22.8876 -4.11169 -23.0736 0 -0 34.0171 PRESSURE: 2796200 -11592.1 100.436 307.466 100.436 -11571.1 -458.437 312.429 -465.08 -13695.3 GPRESSURE: 2796200 700.807 119.905 195.826 143.65 511.323 -293.375 62.0598 -260.802 -1816.01 PRESSAVG: 2796200 681.037 -16.0221 212.143 -16.0221 530.123 -44.5624 216.866 -53.5143 -1185.28 GPRESSAVG: 2796200 679.262 -13.2577 214.123 -13.9465 529.464 -53.8562 219.111 -43.3641 -1184.47 ENERGY: 2796200 6488.8167 12321.4433 5003.2280 251.7893 -113347.1297 1258.5341 0.4274 0.0000 35281.0294 -52741.8615 309.1104 -88022.8909 -52558.7341 310.1843 -12286.1732 -201.2923 456746.6790 8.6268 8.0851 LDB: ============= START OF LOAD BALANCING ============== 65093.1 LDB: ============== END OF LOAD BALANCING =============== 65093.1 SMD 2796300 -22.7089 -4.17237 -23.2284 0 -0 44.7059 PRESSURE: 2796300 -11719.3 173.792 394.314 173.792 -11954.7 -315.081 393.546 -322.62 -13351.1 GPRESSURE: 2796300 607.418 117.228 374.688 202.544 561.269 -159.205 318.71 -264.704 -1332.99 PRESSAVG: 2796300 686.58 68.5612 210.242 68.5612 574.55 -65.1575 211.024 -72.3239 -1246.55 GPRESSAVG: 2796300 693.106 76.0252 210.138 63.7581 575.212 -67.357 191.713 -76.6556 -1262.26 ENERGY: 2796300 6473.7475 12271.5087 4988.3754 240.5432 -113254.5168 1268.7704 0.7983 0.0000 35319.0751 -52691.6982 309.4438 -88010.7733 -52503.8457 310.0325 -12341.6763 -54.7673 456144.7571 4.8588 2.0205 LDB: ============= START OF LOAD BALANCING ============== 65095.5 LDB: TIME 65095.5 LOAD: AVG 1.53621 MAX 1.58341 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25148 LDB: TIME 65095.5 LOAD: AVG 1.53621 MAX 1.58341 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25148 LDB: ============== END OF LOAD BALANCING =============== 65095.5 SMD 2796400 -22.913 -4.02143 -23.3057 0 -0 50.0063 PRESSURE: 2796400 -11046.3 17.1812 467.428 17.1812 -12341.1 -105.616 461.434 -111.822 -13531.8 GPRESSURE: 2796400 1073.72 -6.78055 389.289 -5.81273 341.325 118.537 209.333 -75.9152 -1505.03 PRESSAVG: 2796400 694.144 91.3574 154.943 91.3574 572.157 -141.167 150.943 -148.387 -1301.82 GPRESSAVG: 2796400 691.002 76.3868 159.935 94.8646 564.046 -134.458 164.282 -140.978 -1292.37 ENERGY: 2796400 6427.8370 12075.0405 5028.9199 232.2112 -113367.7801 1302.5083 0.9238 0.0000 35629.6929 -52670.6465 312.1652 -88300.3394 -52478.9581 310.5193 -12306.3858 -29.9935 456475.1591 -11.8404 -12.4409 SMD 2796500 -23.0731 -3.71233 -23.4648 0 -0 60.9905 PRESSURE: 2796500 -11816 -372.034 431.297 -372.034 -11887.8 -198.026 427.385 -202.965 -13488.4 GPRESSURE: 2796500 349.916 -183.267 385.015 -136.137 381.095 182.074 165.72 114.989 -1597.12 PRESSAVG: 2796500 654.442 50.7001 183.08 50.7001 609.984 47.5992 177.029 41.767 -1261.67 GPRESSAVG: 2796500 657.064 48.4961 179.022 54.8715 615.802 40.3754 164.724 32.9138 -1258.4 ENERGY: 2796500 6557.4992 12130.0291 5038.1842 263.5134 -113310.7305 1148.1739 0.6041 0.0000 35473.1585 -52699.5681 310.7938 -88172.7266 -52514.6456 311.3544 -12397.3897 -288.7015 455948.2915 0.9173 4.8224 SMD 2796600 -22.9776 -3.90008 -23.5298 0 -0 65.4378 PRESSURE: 2796600 -11298.8 -112.95 233.517 -112.95 -11636.1 -325.353 237.94 -336.397 -13566.5 GPRESSURE: 2796600 1030.78 -73.6559 192.649 -67.9796 691.319 -205.705 140.242 -17.859 -1549.4 PRESSAVG: 2796600 675.012 -59.8215 193.999 -59.8215 484.979 -53.317 192.811 -60.1214 -1197.95 GPRESSAVG: 2796600 681.222 -55.0379 202.545 -68.1031 480.907 -42.307 195.275 -62.7728 -1201.06 ENERGY: 2796600 6438.8752 12240.4776 5029.9591 235.4629 -113591.8427 1388.5471 0.7262 0.0000 35419.1034 -52838.6912 310.3202 -88257.7946 -52641.5939 310.1051 -12167.1239 57.5651 455483.3052 -12.6541 -12.9767 SMD 2796700 -22.9749 -3.92679 -23.0177 0 -0 29.7871 PRESSURE: 2796700 -11500.7 -188.026 133.213 -188.026 -11261.4 -134.566 133.82 -147.774 -12988.3 GPRESSURE: 2796700 903.721 -277.16 290.662 -161.215 986.349 -14.5136 253.957 -22.4596 -880.479 PRESSAVG: 2796700 663.908 -115.874 211.094 -115.874 652.626 -19.0427 216.475 -33.6974 -1347.35 GPRESSAVG: 2796700 654.702 -123.307 205.878 -117.637 657.05 -24.3268 222.678 -25.5941 -1336.11 ENERGY: 2796700 6362.8423 12243.6053 5054.3660 248.0133 -113292.2794 1235.0987 0.4759 0.0000 35273.2948 -52874.5831 309.0427 -88147.8779 -52687.6714 309.8469 -11916.7976 336.5303 454662.2253 -10.2707 -8.1182 SMD 2796800 -22.5423 -4.29617 -22.8104 0 -0 15.3128 PRESSURE: 2796800 -11880.9 59.4167 222.43 59.4167 -11788.5 95.6136 219.41 86.7068 -13008.4 GPRESSURE: 2796800 624.373 -55.4315 321.706 -84.3255 505 85.6771 441.1 85.1826 -1084.27 PRESSAVG: 2796800 640.378 -119.56 147.731 -119.56 588.603 62.4054 148.281 49.7227 -1185.45 GPRESSAVG: 2796800 646.275 -115.394 148.858 -111.936 591.895 59.8807 151.735 47.4051 -1194.05 ENERGY: 2796800 6400.9839 12177.5438 4999.1236 269.6649 -113297.6751 1246.9489 0.3981 0.0000 35388.3759 -52814.6361 310.0509 -88203.0120 -52634.8131 310.5064 -12225.9455 15.0346 455017.1342 14.5087 14.7074 SMD 2796900 -22.5123 -4.11511 -22.9038 0 -0 21.7338 PRESSURE: 2796900 -11829.3 224.72 272.821 224.72 -11219.9 261.741 266.346 254.257 -13095.7 GPRESSURE: 2796900 615.245 64.3195 211.009 -2.34786 881.046 116.418 340.18 142.921 -1153.64 PRESSAVG: 2796900 658.264 -42.9231 91.8011 -42.9231 465.665 57.2347 87.9444 47.8976 -1173.62 GPRESSAVG: 2796900 658.104 -44.8446 81.1603 -41.1292 456.675 49.3277 88.0854 45.5624 -1179.41 ENERGY: 2796900 6496.6405 12305.6788 5062.3692 248.5141 -113450.1224 1263.2459 1.1581 0.0000 35276.0516 -52796.4641 309.0668 -88072.5157 -52616.2661 310.2993 -12048.3062 114.2171 455565.0410 -16.5627 -21.5434 SMD 2797000 -22.385 -4.08476 -23.2306 0 -0 44.372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2797000 -12072.5 -342.528 53.7534 -342.528 -11549.2 51.854 41.1647 49.6033 -13250 GPRESSURE: 2797000 678.434 -55.954 212.533 -147.82 877.952 29.5075 155.23 37.7227 -973.462 PRESSAVG: 2797000 644.752 -44.8222 87.6874 -44.8222 438.948 94.3104 76.4981 89.0136 -1137.73 GPRESSAVG: 2797000 643.889 -30.302 89.731 -40.4384 447.299 96.994 65.8244 91.0882 -1127.34 TIMING: 2797000 CPU: 65067.3, 0.0232875/step Wall: 65067.3, 0.0232875/step, 20.7194 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2797000 6421.3057 12300.6864 4999.7877 235.1032 -113454.8970 1221.5361 0.7212 0.0000 35343.4069 -52932.3498 309.6569 -88275.7568 -52755.3708 310.4811 -12290.5687 194.3081 456200.5623 -18.0099 -12.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2797000 WRITING COORDINATES TO DCD FILE AT STEP 2797000 WRITING COORDINATES TO RESTART FILE AT STEP 2797000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2797000 FINISHED WRITING RESTART VELOCITIES SMD 2797100 -22.9096 -3.74871 -23.0469 0 -0 31.5364 PRESSURE: 2797100 -12392.5 -19.6209 68.1659 -19.6209 -11926.8 203.186 52.9005 201.793 -14124 GPRESSURE: 2797100 217.761 -140.105 146.269 -107.729 311.354 91.903 176.256 -51.4925 -1799.98 PRESSAVG: 2797100 648.276 -1.20557 81.3079 -1.20557 552.851 29.7084 66.1186 26.7603 -1165.24 GPRESSAVG: 2797100 634.983 -9.26872 92.7773 -1.67067 551.991 23.4015 73.5303 23.4215 -1170.09 ENERGY: 2797100 6473.9674 12177.0065 5030.1590 264.9743 -113443.4363 1179.1608 0.3510 0.0000 35311.0005 -53006.8168 309.3730 -88317.8172 -52821.7822 309.7896 -12814.4425 -423.6208 456898.7712 11.9632 5.6293 SMD 2797200 -23.2414 -3.66436 -22.9275 0 -0 23.1684 PRESSURE: 2797200 -11382.1 213.222 295.103 213.222 -11162.4 -289.5 284.841 -295.337 -12899.9 GPRESSURE: 2797200 889.669 87.3011 153.639 124.784 643.531 -224.612 -45.6141 -253.958 -905.896 PRESSAVG: 2797200 712.316 16.0082 105.094 16.0082 533.28 30.0201 88.9469 26.9948 -1228.93 GPRESSAVG: 2797200 714.503 8.69988 102.342 16.1288 534.932 39.106 86.4142 28.6128 -1240.98 ENERGY: 2797200 6403.1158 12198.2737 5002.9384 240.9689 -113245.3564 1233.9128 0.4498 0.0000 35214.9015 -52950.7954 308.5311 -88165.6970 -52765.9481 309.7683 -11814.8014 209.1012 457211.7630 5.5552 2.8176 SMD 2797300 -23.5784 -3.7043 -23.3657 0 -0 53.55 PRESSURE: 2797300 -11792.5 241.473 92.1906 241.473 -11851.1 61.6518 89.4928 51.5465 -13066 GPRESSURE: 2797300 346.968 99.0089 -81.8061 298.325 372.114 -90.3594 56.5745 51.4006 -1020.63 PRESSAVG: 2797300 705.591 47.2819 126.887 47.2819 539.311 -25.6812 120.196 -36.3003 -1221.7 GPRESSAVG: 2797300 707.691 54.5728 123.859 34.8493 532.378 -30.0101 119.046 -23.5269 -1215.42 ENERGY: 2797300 6399.9091 12179.7470 5011.2062 236.1512 -113037.2461 1045.7381 0.4905 0.0000 35220.0119 -52943.9920 308.5758 -88164.0039 -52743.6837 309.2964 -12236.5291 -100.5163 458057.8113 7.7350 8.2163 SMD 2797400 -23.5896 -3.92329 -23.8463 0 -0 86.8725 PRESSURE: 2797400 -10762.6 52.9232 176.884 52.9232 -11219 72.394 166.507 57.7883 -12817.6 GPRESSURE: 2797400 1223.78 117.317 203.041 122.733 674.488 -3.4997 220.371 19.1738 -1077.12 PRESSAVG: 2797400 660.228 -118.732 121.168 -118.732 577.199 71.7774 114.42 56.7949 -1233.13 GPRESSAVG: 2797400 664.8 -115.891 124.407 -107.609 582.728 76.7549 124.803 43.9903 -1231.46 ENERGY: 2797400 6369.0728 12144.2649 4998.6177 231.5292 -113417.3328 1557.7112 0.7807 0.0000 35188.5723 -52926.7839 308.3004 -88115.3562 -52736.7929 308.4116 -11599.7313 273.7149 457027.8129 1.4333 5.3572 SMD 2797500 -23.3146 -4.30121 -23.3906 0 -0 55.1412 PRESSURE: 2797500 -10961.2 163.046 -42.75 163.046 -11343.2 -32.392 -45.7344 -46.3043 -13236.7 GPRESSURE: 2797500 880.504 103.021 82.8991 219.119 401.126 36.8661 16.6555 25.5783 -1452.1 PRESSAVG: 2797500 866.664 5.5543 143.25 5.5543 502.535 129.555 137.981 114.974 -1363.21 GPRESSAVG: 2797500 866.004 7.40972 139.822 0.735866 505.045 137.96 141.546 116.135 -1363.03 ENERGY: 2797500 6420.0616 12164.7874 4994.4280 237.3618 -113339.4921 1117.4151 0.5247 0.0000 35445.9119 -52959.0016 310.5550 -88404.9135 -52771.6284 309.0650 -11847.0426 -56.8224 457044.4775 1.9956 2.6732 SMD 2797600 -23.3908 -4.72671 -22.907 0 -0 21.4673 PRESSURE: 2797600 -11410.3 -245.104 -361.303 -245.104 -11392.9 27.4053 -365.341 14.1813 -12847.9 GPRESSURE: 2797600 644.566 -105.459 -134.803 -278.161 724.525 -20.156 -217.653 116.493 -830.771 PRESSAVG: 2797600 700.285 -85.7675 57.4261 -85.7675 534.625 2.649 53.0764 -11.8277 -1281.43 GPRESSAVG: 2797600 708.381 -85.8109 59.9881 -87.9771 530.042 -6.5415 33.0848 -3.76771 -1274.83 ENERGY: 2797600 6361.0511 12156.9181 5045.4232 237.6133 -113276.8210 1373.6404 0.9514 0.0000 35155.8033 -52945.4203 308.0133 -88101.2236 -52753.1787 308.6148 -11883.6987 179.4399 456436.1584 -15.5075 -12.1356 SMD 2797700 -23.4611 -4.54222 -22.5083 0 0 -6.30401 PRESSURE: 2797700 -11176.3 48.9757 203.312 48.9757 -11209.9 88.0025 193.384 77.1255 -13220 GPRESSURE: 2797700 709.964 -52.5031 173.95 -208.572 568.899 182.128 134.444 13.2412 -957.816 PRESSAVG: 2797700 672.445 46.2482 103.974 46.2482 622.891 33.9048 96.5002 20.5525 -1337.32 GPRESSAVG: 2797700 677.077 41.5673 104.612 44.4271 615.476 37.3975 102.832 11.5627 -1337.71 ENERGY: 2797700 6402.6483 12165.9708 5033.1509 244.5926 -113076.6056 1022.2408 0.5395 0.0000 35220.3017 -52987.1610 308.5784 -88207.4628 -52796.5646 308.5292 -11868.7006 107.0155 456735.1912 -13.9931 -15.0518 SMD 2797800 -23.2817 -4.51116 -23.2541 0 -0 45.4459 PRESSURE: 2797800 -12187.6 351.74 77.3192 351.74 -12164.1 75.4268 60.4361 67.0315 -14042.1 GPRESSURE: 2797800 157.088 246.967 3.62505 -2.70446 -92.4968 18.6863 0.401599 -45.4544 -1660.47 PRESSAVG: 2797800 792.758 63.9336 163.954 63.9336 524.309 -6.89584 151.003 -15.8977 -1236.92 GPRESSAVG: 2797800 786.292 62.1918 155.373 71.5947 531.817 -11.2629 150.495 -13.0931 -1233.44 ENERGY: 2797800 6398.4713 12152.2523 5050.8903 248.5652 -113174.0319 982.3664 0.7186 0.0000 35356.0319 -52984.7359 309.7676 -88340.7678 -52792.8555 308.5372 -12797.9184 -531.9607 457454.6331 26.7167 28.2234 SMD 2797900 -23.7106 -4.33157 -23.4646 0 -0 59.9992 PRESSURE: 2797900 -11747.8 499.957 -89.8009 499.957 -11625.2 78.7702 -96.5343 78.2175 -13569 GPRESSURE: 2797900 906.226 247.014 -48.7161 133.657 722.316 210.136 -87.2108 156.73 -1339.77 PRESSAVG: 2797900 724.938 38.9902 160.167 38.9902 472.116 33.6857 149.046 26.9866 -1232.15 GPRESSAVG: 2797900 729.835 43.0013 159.22 32.7603 470.433 43.8748 152.345 18.6463 -1230.73 ENERGY: 2797900 6351.3827 12209.3187 4984.0682 245.1167 -113564.5239 1383.4655 1.0168 0.0000 35295.1931 -53094.9620 309.2345 -88390.1551 -52906.8222 309.3052 -12314.0110 96.2582 455719.7720 -11.6998 -10.1553 SMD 2798000 -23.5313 -4.10389 -23.2083 0 -0 42.1242 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2798000 -12206.8 311.966 209.305 311.966 -11975.6 144.891 206.067 142.502 -13992.5 GPRESSURE: 2798000 277.792 -3.8706 96.0245 272.794 140.009 175.095 145.564 272.951 -1889.31 PRESSAVG: 2798000 730.822 71.6065 142.253 71.6065 604.819 24.3033 135.91 20.6881 -1261.17 GPRESSAVG: 2798000 723.521 64.0001 144.345 77.1048 605.443 24.0507 133.909 21.803 -1275.91 TIMING: 2798000 CPU: 65090.6, 0.0232399/step Wall: 65090.6, 0.0232399/step, 20.6706 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2798000 6356.6161 12179.5060 4996.0399 258.4168 -113091.0967 1036.8103 0.9476 0.0000 35146.1627 -53116.5973 307.9288 -88262.7600 -52931.4907 308.8374 -12724.9767 -490.5030 457005.7403 24.8242 17.6858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2798000 WRITING COORDINATES TO DCD FILE AT STEP 2798000 WRITING COORDINATES TO RESTART FILE AT STEP 2798000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2798000 FINISHED WRITING RESTART VELOCITIES SMD 2798100 -23.3138 -3.86564 -22.9171 0 -0 21.822 PRESSURE: 2798100 -11163.9 -192.669 425.938 -192.669 -11426.7 -108.75 428.115 -112.418 -13014.5 GPRESSURE: 2798100 912.04 -140.953 192.356 -69.4088 419.339 -72.4534 89.4728 -146.025 -1253.47 PRESSAVG: 2798100 677.994 13.0357 111.445 13.0357 546.31 121.949 112.185 117.58 -1270.47 GPRESSAVG: 2798100 672.275 13.5957 115.107 13.2783 535.386 126.213 110.454 125.44 -1255.34 ENERGY: 2798100 6337.5347 12248.9259 5033.0454 228.9641 -113128.2580 1195.4655 0.7007 0.0000 34995.0316 -53088.5901 306.6047 -88083.6217 -52900.2967 308.4606 -11868.3572 25.9708 457039.7648 -15.3872 -15.8939 SMD 2798200 -23.6162 -3.75754 -22.767 0 -0 11.326 PRESSURE: 2798200 -11125.3 150.432 206.17 150.432 -10917.2 -136.852 216.5 -136.549 -13421.8 GPRESSURE: 2798200 752.401 176.497 110.402 52.4657 966.967 -101.57 96.8674 -198.031 -1384.17 PRESSAVG: 2798200 806.466 -14.2643 172.986 -14.2643 503.03 -109.845 178.677 -111.767 -1299.84 GPRESSAVG: 2798200 809.413 -0.546058 169.671 -14.6676 518.672 -125.508 178.667 -115.934 -1301.54 ENERGY: 2798200 6447.8522 12221.8104 5035.3489 249.8790 -113534.3240 1501.3188 1.3813 0.0000 35031.6173 -53045.1161 306.9252 -88076.7334 -52860.5649 308.5809 -11821.4079 111.7329 456342.1038 3.2189 8.8482 SMD 2798300 -23.9017 -4.43203 -23.3433 0 -0 51.2948 PRESSURE: 2798300 -11892.2 183.493 439.465 183.493 -11631.7 146.779 440.957 155.305 -13113.9 GPRESSURE: 2798300 528.106 -51.0139 169.971 -48.3829 430.265 159.726 233.228 283.289 -1179.67 PRESSAVG: 2798300 781.961 62.1118 109.782 62.1118 560.462 -20.1583 116.221 -16.2177 -1430.6 GPRESSAVG: 2798300 786.665 58.2838 113.375 53.6928 555.007 -3.97043 125.59 -20.835 -1432.39 ENERGY: 2798300 6342.0904 12190.8648 5024.0544 245.8131 -113431.8869 1290.7043 1.3089 0.0000 35261.4698 -53075.5811 308.9391 -88337.0509 -52888.6017 308.7213 -12212.6033 -73.7664 456447.0897 -29.3911 -30.2406 SMD 2798400 -24.2967 -4.63483 -23.0036 0 -0 27.6282 PRESSURE: 2798400 -11588.9 -92.2069 370.575 -92.2069 -11204.3 -50.3276 367.538 -43.9934 -13899.5 GPRESSURE: 2798400 559.195 -72.9174 212.696 56.5659 844.35 -93.6055 263.083 -135.678 -1402.52 PRESSAVG: 2798400 778.839 43.7605 107.306 43.7605 535.395 102.267 107.282 110.911 -1338.13 GPRESSAVG: 2798400 779.721 43.1462 107.866 44.1419 541.69 92.5445 98.6021 113.899 -1337.79 ENERGY: 2798400 6345.7470 12278.7438 4968.4551 242.4402 -113308.7609 1330.5783 2.1748 0.0000 35126.2627 -53014.3591 307.7545 -88140.6218 -52833.3097 309.1965 -12230.8838 0.3402 455693.1123 -7.9640 -5.4584 SMD 2798500 -24.0434 -4.60604 -23.7298 0 -0 78.0092 PRESSURE: 2798500 -11740.7 -213.565 -124.948 -213.565 -11588.8 291.907 -130.474 298.838 -13988.3 GPRESSURE: 2798500 737.868 17.7525 -59.2346 -229.998 651.469 85.903 -186.349 221.434 -1300.55 PRESSAVG: 2798500 844.42 10.2617 -30.1761 10.2617 518.768 -111.535 -32.5405 -106.423 -1316.05 GPRESSAVG: 2798500 851.08 2.74669 -33.3492 27.8506 515.272 -108.315 -29.6204 -112.392 -1317.79 ENERGY: 2798500 6364.3964 12237.5655 4989.1019 248.4236 -113362.4936 1250.9250 1.5606 0.0000 35330.5990 -52939.9216 309.5447 -88270.5206 -52754.0510 309.4205 -12439.2634 29.5968 456531.8291 15.7140 16.1860 SMD 2798600 -24.1829 -4.68828 -23.2928 0 -0 47.58 PRESSURE: 2798600 -11268.5 -407.081 -159.354 -407.081 -11940.7 -288.75 -176.463 -287.273 -13733.4 GPRESSURE: 2798600 1020.32 -193.337 -105.987 -125.898 511.172 -163.37 -167.678 0.548167 -1304.86 PRESSAVG: 2798600 757.566 -10.1015 34.3375 -10.1015 433.233 -29.4578 22.7154 -26.8344 -1300.86 GPRESSAVG: 2798600 753.38 -10.666 43.7885 -17.147 425.713 -26.2844 18.5685 -15.4035 -1299.47 ENERGY: 2798600 6343.8602 12219.9682 5014.2793 240.9793 -113067.4345 1188.8808 0.6699 0.0000 35164.0300 -52894.7668 308.0854 -88058.7968 -52705.1818 309.2027 -12314.2143 75.5463 457921.3994 -36.6877 -40.1257 SMD 2798700 -24.0564 -4.27699 -23.4922 0 -0 61.3638 PRESSURE: 2798700 -11271.5 -106.063 -393.031 -106.063 -12453.5 230.929 -407.389 234.256 -13531.4 GPRESSURE: 2798700 858.169 141.273 -118.493 -1.08878 -32.5242 61.9632 -111.179 388.626 -1337.1 PRESSAVG: 2798700 943.968 -113.604 81.8569 -113.604 466.543 -3.22172 66.305 -2.00874 -1408.62 GPRESSAVG: 2798700 931.091 -101.372 72.695 -120.985 470.212 -5.87163 73.2242 -2.87624 -1414.69 ENERGY: 2798700 6453.8639 12252.1490 4990.0951 259.4480 -113454.0008 1406.3475 0.5685 0.0000 35216.0300 -52875.4987 308.5410 -88091.5287 -52686.9460 308.9185 -12418.7853 -170.4844 457366.5728 0.6295 -4.4609 SMD 2798800 -23.4739 -4.44181 -23.5644 0 -0 66.3125 PRESSURE: 2798800 -11087.8 -138.168 59.5765 -138.168 -12042.3 125.352 47.6539 128.849 -13436.7 GPRESSURE: 2798800 823.174 -91.6632 120.877 -144.657 201.445 2.40133 -19.4618 171.816 -1519.45 PRESSAVG: 2798800 931.808 29.4206 -9.98472 29.4206 396.897 -46.9016 -24.5875 -43.4349 -1384.46 GPRESSAVG: 2798800 935.546 16.823 -1.60773 30.9474 405.716 -54.458 -24.4567 -38.1751 -1388.84 ENERGY: 2798800 6443.5560 12244.5139 4961.7521 251.8014 -113416.0349 1310.8886 0.9915 0.0000 35246.4129 -52956.1185 308.8071 -88202.5314 -52770.4380 309.2924 -12188.9152 -164.9451 456846.1437 -18.5850 -15.8599 SMD 2798900 -23.2732 -4.07775 -23.1512 0 -0 37.5357 PRESSURE: 2798900 -10977.9 -103.389 -200.48 -103.389 -11706.5 -95.4734 -198.758 -103.825 -13094.2 GPRESSURE: 2798900 926.109 -242.029 45.5448 -210.378 412.383 53.9316 28.3044 -128.973 -1056.74 PRESSAVG: 2798900 833.642 -33.0169 30.9577 -33.0169 339.217 -46.6256 26.683 -51.5174 -1197.52 GPRESSAVG: 2798900 834.681 -36.2069 35.0401 -25.041 331.633 -47.0192 29.4783 -55.3601 -1191.2 ENERGY: 2798900 6363.3274 12264.8996 4977.7561 260.7049 -113151.1984 1226.4065 0.9264 0.0000 35151.8156 -52905.3618 307.9783 -88057.1775 -52721.0806 309.1813 -11926.2100 93.9176 457704.6986 -8.2189 -8.2955 SMD 2799000 -22.9127 -4.04 -23.1041 0 -0 34.192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2799000 -10998.6 68.9152 279.736 68.9152 -11674.7 -413.979 284.643 -424.829 -13290.4 GPRESSURE: 2799000 1079.36 146.939 274.048 160.545 547.763 -327.889 268.66 -366.732 -1271.02 PRESSAVG: 2799000 784.383 -96.1273 -93.1292 -96.1273 437.654 -117.637 -88.7682 -126.749 -1160.66 GPRESSAVG: 2799000 777.082 -87.1381 -100.282 -100.347 442.705 -109.204 -105.305 -137.658 -1158.04 TIMING: 2799000 CPU: 65113.7, 0.023143/step Wall: 65113.7, 0.023143/step, 20.578 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2799000 6356.2956 12207.2470 5074.7000 265.5111 -113485.9582 1434.0814 1.2146 0.0000 35189.1085 -52957.8000 308.3051 -88146.9085 -52779.7365 308.8935 -11987.9018 118.6987 456760.3077 20.4587 20.5811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2799000 WRITING COORDINATES TO DCD FILE AT STEP 2799000 WRITING COORDINATES TO RESTART FILE AT STEP 2799000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2799000 FINISHED WRITING RESTART VELOCITIES SMD 2799100 -23.1398 -3.52977 -22.9105 0 -0 20.6696 PRESSURE: 2799100 -11304.9 -201.558 98.1219 -201.558 -11554.7 -99.9964 93.5541 -98.0046 -12705.6 GPRESSURE: 2799100 1006.51 -119.981 112.325 -121.572 761.185 -110.023 36.6934 -17.3672 -750.495 PRESSAVG: 2799100 802.313 0.107736 24.0973 0.107736 455.773 -72.6682 26.1385 -76.9368 -1248.43 GPRESSAVG: 2799100 810.86 8.88316 20.8895 -8.47169 452.165 -73.1578 31.5073 -58.5151 -1246.67 ENERGY: 2799100 6389.7475 12213.1913 5006.6917 256.4892 -113481.9053 1421.4092 0.7755 0.0000 35188.8581 -53004.7428 308.3029 -88193.6009 -52820.0196 309.2265 -11855.0743 339.0654 456113.5423 3.2175 5.4502 SMD 2799200 -23.438 -3.25465 -22.9355 0 -0 22.3367 PRESSURE: 2799200 -11739.9 -125.581 373.231 -125.581 -11286.2 -59.525 373.177 -54.6846 -13445 GPRESSURE: 2799200 408.07 -201.392 158.08 -228.866 471.617 -52.4099 43.2288 123.86 -1337.92 PRESSAVG: 2799200 710.074 -2.15147 38.9442 -2.15147 441.589 -101.894 37.0735 -94.3783 -1160.18 GPRESSAVG: 2799200 704.241 -13.1963 28.8265 5.24999 444.151 -100.486 34.0363 -95.7218 -1156.44 ENERGY: 2799200 6457.6512 12278.4311 4971.0931 251.1783 -113215.9955 1045.7577 0.6849 0.0000 35192.7873 -53018.4119 308.3373 -88211.1993 -52830.5636 308.9135 -12157.0092 -152.7456 457230.6593 -2.8376 -2.6817 SMD 2799300 -23.6826 -3.17232 -22.8865 0 -0 18.8656 PRESSURE: 2799300 -11174.4 -202.811 -309.048 -202.811 -11198.8 -184.157 -325.132 -176.952 -13004.8 GPRESSURE: 2799300 748.134 -83.4441 6.24532 35.0632 779.504 20.075 -110.243 140.687 -869.748 PRESSAVG: 2799300 815.026 -85.7041 -47.338 -85.7041 281.944 -17.0317 -55.495 -11.0718 -1145.25 GPRESSAVG: 2799300 816.511 -90.2216 -32.1528 -88.8346 281.625 -15.0197 -44.3714 -17.6972 -1150.7 ENERGY: 2799300 6387.6003 12214.8232 5019.1819 245.9240 -113414.1221 1327.5850 1.4150 0.0000 35153.8022 -53063.7905 307.9958 -88217.5926 -52877.5444 309.3236 -11792.6868 219.2967 456673.4093 -16.0928 -17.5218 SMD 2799400 -23.3961 -3.14053 -22.6434 0 -0 1.90499 PRESSURE: 2799400 -10959.6 -253.155 40.5697 -253.155 -12368.4 -257.5 27.0538 -254.361 -13209.4 GPRESSURE: 2799400 930.686 -27.576 115.296 -69.328 121.05 -113.405 61.3596 -92.9158 -1286.15 PRESSAVG: 2799400 771.94 -63.6124 -25.7392 -63.6124 487.87 -24.2507 -39.5486 -21.8557 -1216.69 GPRESSAVG: 2799400 779.709 -57.689 -23.3274 -59.0882 492.931 -20.3551 -47.981 -18.8872 -1215.73 ENERGY: 2799400 6420.4099 12258.5092 5002.1746 265.0312 -113459.5273 1284.5254 1.4974 0.0000 35176.5500 -53050.8297 308.1951 -88227.3797 -52864.3104 308.8167 -12179.1423 -78.1369 456354.5637 14.3745 18.9700 SMD 2799500 -23.2804 -2.74962 -22.4735 0 0 -9.96812 PRESSURE: 2799500 -11514.9 -47.091 232.263 -47.091 -12050.7 -217.672 228.657 -205.429 -12959.6 GPRESSURE: 2799500 666.621 -191.931 162.767 -168.923 202.938 -238.054 123.002 -88.181 -1026.91 PRESSAVG: 2799500 696.364 28.3082 73.684 28.3082 272.818 -153.04 60.6562 -145.761 -1060.93 GPRESSAVG: 2799500 694.988 36.2481 67.5903 23.1241 275.704 -162.908 62.586 -139.494 -1067.23 ENERGY: 2799500 6342.0378 12212.8927 5002.5094 248.5078 -113165.9468 1105.0001 0.9467 0.0000 35204.3884 -53049.6638 308.4390 -88254.0523 -52861.5448 308.7892 -12175.0738 -52.4513 457848.4654 -30.5811 -32.1786 SMD 2799600 -23.1181 -2.43649 -22.1298 0 0 -33.9201 PRESSURE: 2799600 -11307.7 18.4924 -60.8402 18.4924 -11931.1 -174.319 -66.0176 -157.827 -13457.6 GPRESSURE: 2799600 912.857 -217.573 -19.6433 -192.306 583.403 -65.2846 -6.84206 -176.184 -1215.19 PRESSAVG: 2799600 717.076 21.7115 -0.299408 21.7115 332.426 -146.959 -4.9199 -135.88 -1032.01 GPRESSAVG: 2799600 715.553 17.3933 5.5707 9.33136 325.55 -145.219 -5.36637 -138.938 -1024.75 ENERGY: 2799600 6411.1830 12329.7198 5006.5997 247.9874 -113625.8944 1425.1397 1.1266 0.0000 35197.8085 -53006.3297 308.3813 -88204.1382 -52815.8175 307.8080 -12232.1163 93.6886 457007.7996 5.8320 5.4510 SMD 2799700 -23.2057 -2.32844 -21.8173 0 0 -55.7044 PRESSURE: 2799700 -11145.8 -110.159 -225.477 -110.159 -11730.5 -2.1731 -235.755 14.6822 -13042.1 GPRESSURE: 2799700 975.011 -189.594 44.7848 -275.201 640.522 -118.092 -39.6298 -78.9878 -951.856 PRESSAVG: 2799700 798.522 -153.638 19.8071 -153.638 463.163 4.53176 14.0928 21.8922 -1166.87 GPRESSAVG: 2799700 799.895 -161.148 15.955 -145.775 465.737 7.49874 15.9224 22.9639 -1175.14 ENERGY: 2799700 6420.2709 12152.8680 5011.1123 254.3283 -113407.5584 1413.8519 1.2856 0.0000 35259.3789 -52894.4627 308.9207 -88153.8416 -52710.2696 309.1534 -11972.7796 221.2255 458412.0545 31.6045 30.1650 SMD 2799800 -23.3863 -2.35779 -21.8572 0 0 -52.9991 PRESSURE: 2799800 -11523.3 200.291 -406.327 200.291 -11687.2 409.987 -407.723 421.072 -12800.8 GPRESSURE: 2799800 402.265 206.892 -256.966 203.324 546.978 157.064 -215.777 187.336 -826.459 PRESSAVG: 2799800 727.333 -86.6824 -67.1133 -86.6824 345.502 -39.0239 -74.8635 -27.5003 -1051.83 GPRESSAVG: 2799800 723.861 -80.179 -70.6505 -76.1617 343.193 -38.2689 -65.1374 -34.5305 -1053.94 ENERGY: 2799800 6480.3083 12341.6921 5040.7621 240.2810 -113120.4481 1301.9911 0.6564 0.0000 34917.0877 -52797.6694 305.9218 -87714.7571 -52614.2333 308.7584 -12003.7404 40.9279 457536.7997 7.0021 4.3722 SMD 2799900 -23.1789 -2.61914 -21.8145 0 0 -56.0334 PRESSURE: 2799900 -11146.2 256.303 -28.8955 256.303 -11804.3 83.2086 -21.2831 84.5288 -13457.6 GPRESSURE: 2799900 741.215 136.549 -87.22 123.085 303.945 -71.9334 -45.8247 95.8065 -1416.11 PRESSAVG: 2799900 758.177 83.855 -32.9007 83.855 421.889 43.0252 -28.282 52.2862 -1208.09 GPRESSAVG: 2799900 754.964 84.2838 -31.0797 79.3754 428.798 44.2201 -39.0311 53.1982 -1207.42 ENERGY: 2799900 6443.7801 12283.8683 4973.6455 244.0591 -113098.3618 1129.1224 0.4337 0.0000 35263.8564 -52759.5964 308.9600 -88023.4528 -52581.1349 308.9477 -12136.0450 -123.6516 456951.2654 -9.3400 -7.8866 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2800000 -23.0407 -3.07126 -22.1586 0 0 -32.1967 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2800000 -11410.1 96.0941 59.314 96.0941 -11703.7 -284.04 59.8127 -276.65 -13225.5 GPRESSURE: 2800000 664.661 -116.538 140.513 39.1537 585.897 -477.843 182.017 -324.345 -1269.59 PRESSAVG: 2800000 734.864 33.6515 60.6549 33.6515 448.908 39.1375 64.9929 44.3308 -1155.01 GPRESSAVG: 2800000 740.041 26.2329 67.7429 31.7921 446.789 29.4264 64.9262 48.4449 -1150.7 TIMING: 2800000 CPU: 65137, 0.0233239/step Wall: 65137, 0.0233239/step, 20.7323 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800000 6498.2974 12118.1828 5028.2762 225.1463 -112872.6177 1086.4129 0.6118 0.0000 35166.7405 -52748.9498 308.1091 -87915.6903 -52566.8636 309.5474 -12113.1074 -6.3436 457147.4101 9.5862 12.0441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800000 WRITING COORDINATES TO DCD FILE AT STEP 2800000 WRITING COORDINATES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART VELOCITIES SMD 2800100 -23.1423 -3.61634 -22.6464 0 -0 1.62427 PRESSURE: 2800100 -11902.6 215.675 78.2352 215.675 -12189 -524.376 74.1787 -506.032 -12409.9 GPRESSURE: 2800100 411.434 469.673 222.731 186.264 266.69 -440.647 112.616 -460.782 -691.465 PRESSAVG: 2800100 594.246 -18.3382 109.865 -18.3382 382.282 59.0072 110.796 73.0902 -1068.37 GPRESSAVG: 2800100 598.544 -8.70641 109.468 -26.4346 372.076 57.0168 102.01 72.0215 -1064.69 ENERGY: 2800100 6416.8840 12183.8564 5051.6646 251.1869 -112937.3408 1291.0436 1.0932 0.0000 35102.5129 -52639.0992 307.5464 -87741.6122 -52450.4674 309.0337 -12167.1834 -4.4469 457064.9002 -30.6151 -31.3552 SMD 2800200 -23.3787 -4.2921 -22.5921 0 0 -2.21556 PRESSURE: 2800200 -11468.8 106.105 -82.0166 106.105 -11656.8 -135.797 -90.2254 -121.375 -12486.1 GPRESSURE: 2800200 1101.67 43.0742 -71.5728 79.8324 856.668 -115.59 -113.403 -227.465 -234.223 PRESSAVG: 2800200 622.827 -36.2545 48.3579 -36.2545 392.135 -16.3957 43.0788 0.435292 -989.556 GPRESSAVG: 2800200 614.263 -45.1005 51.1933 -23.8306 403.789 -4.03071 50.4823 -6.06252 -987.899 ENERGY: 2800200 6421.7346 12291.3841 4990.5807 252.4099 -113309.7746 1330.1010 0.6274 0.0000 35269.6212 -52753.3157 309.0105 -88022.9369 -52563.6697 309.8735 -11870.5280 574.7048 455809.5455 8.4688 10.0512 LDB: ============= START OF LOAD BALANCING ============== 65186.1 LDB: ============== END OF LOAD BALANCING =============== 65186.1 SMD 2800300 -23.6625 -4.43046 -22.7935 0 -0 11.7052 PRESSURE: 2800300 -12467 307.777 226.287 307.777 -12494 59.4337 217.724 73.418 -13613.6 GPRESSURE: 2800300 235.34 7.17193 93.1224 -83.594 -288.042 113.281 281.434 107.854 -1330.75 PRESSAVG: 2800300 594.844 -20.772 53.8196 -20.772 317.525 -3.14746 48.6914 12.9183 -1010.24 GPRESSAVG: 2800300 603.85 -10.5077 44.9302 -32.4166 312.386 -6.05749 54.0299 22.641 -1016.8 ENERGY: 2800300 6524.6383 12142.7829 5018.3018 259.4372 -113092.2348 1071.4085 1.6152 0.0000 35341.1857 -52732.8651 309.6375 -88074.0508 -52552.6745 309.6123 -12858.1850 -461.1490 457267.5066 -32.6253 -33.5209 LDB: ============= START OF LOAD BALANCING ============== 65188.4 LDB: TIME 65188.4 LOAD: AVG 1.54993 MAX 1.5968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26437 LDB: TIME 65188.4 LOAD: AVG 1.54993 MAX 1.5968 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26437 LDB: ============== END OF LOAD BALANCING =============== 65188.4 SMD 2800400 -23.6436 -4.42252 -22.9294 0 -0 21.0784 PRESSURE: 2800400 -11572.5 264.169 246.812 264.169 -11290.4 134.369 240.939 147.69 -13006.1 GPRESSURE: 2800400 787.627 100.001 294.761 70.5145 796.495 291.208 266.682 345.688 -1151.17 PRESSAVG: 2800400 767.926 -9.64326 145.836 -9.64326 421.922 74.0731 140.757 86.5053 -1108.41 GPRESSAVG: 2800400 759.842 -15.1952 139.921 0.0302464 417.31 66.289 137.142 80.9905 -1113.26 ENERGY: 2800400 6320.5770 12298.0558 4965.7152 264.9879 -112954.6647 1098.4371 1.2808 0.0000 35226.0422 -52779.5687 308.6287 -88005.6109 -52587.6259 309.2294 -11956.3384 144.3167 457758.1596 27.1461 21.2976 SMD 2800500 -23.4175 -4.57541 -22.9858 0 -0 24.9322 PRESSURE: 2800500 -12167.1 -228.027 318.524 -228.027 -11923.9 -302.956 306.361 -301.57 -13377.2 GPRESSURE: 2800500 332.488 -117.359 368.426 -141.301 277.966 -146.911 163.954 -135.499 -1446.59 PRESSAVG: 2800500 683.745 -39.3756 72.6208 -39.3756 445.66 -26.5332 64.5891 -16.8387 -1083.67 GPRESSAVG: 2800500 681.206 -31.5623 82.0526 -39.8063 448.393 -24.631 65.4406 -14.7927 -1080.25 ENERGY: 2800500 6409.7033 12248.7992 4950.7469 234.8435 -113160.9296 1318.5661 1.2220 0.0000 35190.8451 -52806.2035 308.3203 -87997.0486 -52610.4272 309.8652 -12489.4136 -278.7123 457264.4494 15.2463 16.4504 SMD 2800600 -23.5935 -4.44852 -23.1736 0 -0 37.9068 PRESSURE: 2800600 -11185.7 170.012 169.038 170.012 -11306.2 59.3666 148.867 49.4278 -13171.9 GPRESSURE: 2800600 871.701 209.227 26.6638 80.6568 772.511 242.582 -37.2446 44.3383 -1293.67 PRESSAVG: 2800600 576.818 80.968 208.715 80.968 533.927 -53.8015 190.372 -59.7642 -1159.03 GPRESSAVG: 2800600 574.717 73.2109 197.809 81.1468 538.837 -44.3003 188.013 -63.6027 -1159.32 ENERGY: 2800600 6343.2754 12158.7582 4980.5549 252.0732 -113103.1682 1166.7266 2.2788 0.0000 35336.9916 -52862.5095 309.6007 -88199.5011 -52677.1206 309.7585 -11887.9204 116.8460 457311.5539 -16.0947 -15.2556 SMD 2800700 -23.534 -4.34666 -23.0691 0 -0 30.5808 PRESSURE: 2800700 -11068.7 24.4644 232.184 24.4644 -11491.7 -232.335 217.776 -247.411 -12733.7 GPRESSURE: 2800700 993.468 39.8451 191.393 -32.2491 796.62 -110.127 205.134 -136.969 -917.774 PRESSAVG: 2800700 622.396 -44.7938 113.914 -44.7938 480.765 -86.1072 97.1766 -100.94 -1099.63 GPRESSAVG: 2800700 626.391 -39.6022 120.322 -51.4241 472.479 -83.6352 100.262 -101.422 -1090.81 ENERGY: 2800700 6281.5985 12104.1035 4997.6070 253.0470 -113015.2448 1141.2305 1.1598 0.0000 35374.6658 -52861.8326 309.9308 -88236.4985 -52670.0251 309.2897 -11764.6845 290.7714 457221.6135 1.1780 2.6858 SMD 2800800 -22.9122 -3.87267 -22.8426 0 -0 14.7697 PRESSURE: 2800800 -12284.5 -268.76 235.427 -268.76 -12030.1 30.9478 227.944 26.9561 -13658.3 GPRESSURE: 2800800 2.77264 -228.782 230.04 -111.128 231.153 294.549 240.723 113.615 -1561.25 PRESSAVG: 2800800 649.961 -14.7325 -1.98654 -14.7325 469.345 -54.7594 -16.4829 -64.5576 -1104.7 GPRESSAVG: 2800800 653.356 -15.2399 2.82283 -11.1164 471.275 -62.5721 -14.7387 -64.3577 -1106.96 ENERGY: 2800800 6459.6715 12159.9935 5027.9427 246.1029 -112871.7222 1040.4407 0.5447 0.0000 35079.9875 -52857.0387 307.3490 -87937.0262 -52674.7304 308.7011 -12657.6158 -442.4430 457683.0400 4.8672 5.8906 SMD 2800900 -22.757 -4.01593 -22.6025 0 0 -1.98285 PRESSURE: 2800900 -11953.9 -44.2188 149.321 -44.2188 -11579.4 36.0581 137.215 36.9786 -12465.1 GPRESSURE: 2800900 420.749 82.9322 3.30104 33.2277 540.837 123.498 -178.447 123.367 -582.239 PRESSAVG: 2800900 527.109 -7.46299 92.1155 -7.46299 623.572 20.0364 80.6336 19.5011 -1108.2 GPRESSAVG: 2800900 524.076 -8.16166 84.9843 -4.83494 623.67 23.1993 77.6771 19.4196 -1113.79 ENERGY: 2800900 6405.2322 12173.6310 4994.4055 237.1089 -112931.6746 1100.6968 0.3688 0.0000 35143.0830 -52877.1484 307.9018 -88020.2314 -52695.4438 308.1927 -11999.4518 126.4492 457156.1017 14.1594 11.3190 SMD 2801000 -22.987 -4.49765 -23.4168 0 -0 54.5248 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2801000 -12189.8 -231.237 379.799 -231.237 -11532.3 -39.4045 369.153 -37.9749 -13589 GPRESSURE: 2801000 -10.1102 -264.38 262.124 -86.3282 144.888 23.0093 173.442 -8.3648 -1632.98 PRESSAVG: 2801000 547.245 -45.7108 100.089 -45.7108 533.124 15.8663 88.177 16.2732 -1135.53 GPRESSAVG: 2801000 543.983 -46.0822 106.519 -50.298 528.78 9.35478 93.0152 30.8256 -1135.75 TIMING: 2801000 CPU: 65160.3, 0.0232103/step Wall: 65160.3, 0.0232103/step, 20.6249 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2801000 6454.8545 12178.7561 4995.0641 258.3175 -113066.4390 1061.3092 0.6437 0.0000 35286.6955 -52830.7984 309.1601 -88117.4940 -52646.4281 308.6407 -12437.0292 -499.4018 457835.5848 -18.3877 -20.9974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2801000 WRITING COORDINATES TO DCD FILE AT STEP 2801000 WRITING COORDINATES TO RESTART FILE AT STEP 2801000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2801000 FINISHED WRITING RESTART VELOCITIES SMD 2801100 -23.5907 -4.63957 -23.4231 0 -0 54.8987 PRESSURE: 2801100 -11369.5 123.366 203.842 123.366 -10881.5 -123.753 196.634 -118.163 -12670.6 GPRESSURE: 2801100 818.128 -10.2745 107.093 14.7027 853.346 -138.547 209.367 -0.183489 -979.554 PRESSAVG: 2801100 470.964 -46.2075 -21.2167 -46.2075 609.58 -54.52 -31.4216 -47.9256 -1104.88 GPRESSAVG: 2801100 479.395 -49.9075 -25.3795 -33.1876 609.606 -48.8033 -29.8841 -64.222 -1104.62 ENERGY: 2801100 6357.1221 12275.9577 5047.2916 246.2528 -113415.6621 1414.8314 1.0387 0.0000 35248.8757 -52824.2921 308.8287 -88073.1679 -52637.9771 309.6955 -11640.5428 230.6399 456059.1347 -8.1125 -5.2063 SMD 2801200 -23.3145 -4.35062 -23.106 0 -0 32.7925 PRESSURE: 2801200 -11119.2 429.394 336.964 429.394 -11925.2 -106.456 324.163 -99.4606 -13282.5 GPRESSURE: 2801200 746.589 311.077 400.516 454.581 418.873 -122.753 171.582 18.6157 -1416.59 PRESSAVG: 2801200 581.896 57.8833 32.0151 57.8833 605.158 -70.4624 23.3694 -66.4257 -1193.75 GPRESSAVG: 2801200 581.776 55.3964 34.2664 39.5398 615.528 -76.9974 29.5904 -61.085 -1193.67 ENERGY: 2801200 6339.9096 12288.3133 5048.6586 265.1281 -113037.3798 1118.7729 0.9271 0.0000 35190.9941 -52784.6760 308.3216 -87975.6701 -52600.8902 309.0339 -12108.9312 -83.7096 456404.4719 -2.2320 1.2121 SMD 2801300 -23.2038 -4.71027 -23.0419 0 -0 28.273 PRESSURE: 2801300 -11036.8 203.768 199.438 203.768 -11704.1 216.22 177.386 212.006 -13619.2 GPRESSURE: 2801300 879.224 175.934 291.124 154.561 630.133 211.093 295.532 124.226 -1559.83 PRESSAVG: 2801300 711.022 83.5658 149.008 83.5658 585.316 147.682 132.868 149.886 -1309 GPRESSAVG: 2801300 711.718 78.7717 146.536 92.2039 585.669 148.381 117.383 146.72 -1294.79 ENERGY: 2801300 6368.8160 12440.4830 4990.6615 255.1569 -113331.1610 1264.1082 1.7000 0.0000 35223.4868 -52786.7486 308.6063 -88010.2354 -52599.8798 309.3855 -12120.0293 -16.8237 456247.3905 -4.2206 0.8663 SMD 2801400 -23.3324 -4.63472 -23.1792 0 -0 37.7418 PRESSURE: 2801400 -11160 447.137 183.129 447.137 -11719.7 318.848 161.866 317.291 -13390.3 GPRESSURE: 2801400 1045.44 161.757 304.465 288.451 563.63 27.9148 295.453 346.08 -1191.62 PRESSAVG: 2801400 612.656 119.963 97.483 119.963 493.372 16.8029 78.5436 12.5188 -1149.96 GPRESSAVG: 2801400 616.617 123.282 107.128 116.657 489.86 14.1095 90.5467 9.27532 -1152.87 ENERGY: 2801400 6439.9693 12170.4749 5017.5038 235.7014 -113171.8436 1230.7203 1.1203 0.0000 35245.7236 -52830.6299 308.8011 -88076.3536 -52651.0048 309.7561 -12089.9893 139.1489 455977.3305 -14.6444 -15.4636 SMD 2801500 -23.2 -4.50856 -23.1601 0 -0 36.3411 PRESSURE: 2801500 -11441.4 -153.86 54.8916 -153.86 -12033.6 171.64 34.3004 170.32 -13834.2 GPRESSURE: 2801500 591.474 -70.0527 116.318 -124.078 254.23 95.4586 96.4212 129.232 -1653.41 PRESSAVG: 2801500 755.725 19.77 30.4587 19.77 427.859 137.833 10.8183 136.681 -1155.53 GPRESSAVG: 2801500 753.76 23.0197 24.155 21.8456 422.551 141.768 3.51364 147 -1158.63 ENERGY: 2801500 6426.0798 12328.6060 5009.7711 248.7354 -112868.7887 985.1270 1.1009 0.0000 34983.4277 -52885.9408 306.5030 -87869.3685 -52699.2160 309.3086 -12436.4244 -269.2369 456835.6865 9.3500 5.8953 SMD 2801600 -23.1877 -4.43198 -23.3321 0 -0 48.2267 PRESSURE: 2801600 -11891.5 -22.3234 158.603 -22.3234 -11939.9 503.671 148.899 491.707 -13689.8 GPRESSURE: 2801600 548.732 -23.7516 211.904 30.1285 230.368 306.669 179.579 220.763 -1549.49 PRESSAVG: 2801600 608.506 21.6591 93.9046 21.6591 571.644 201.412 76.8319 194.164 -1119.28 GPRESSAVG: 2801600 605.963 26.527 97.3109 17.3749 573.107 202.237 85.5153 201.292 -1125.4 ENERGY: 2801600 6455.0822 12368.4979 4949.9787 243.2941 -112918.0240 1057.5859 0.6355 0.0000 35039.2890 -52803.6606 306.9925 -87842.9496 -52617.3679 308.5249 -12507.0570 -256.7976 457600.2347 20.2886 17.8906 SMD 2801700 -23.1268 -4.86108 -23.5388 0 -0 62.5177 PRESSURE: 2801700 -11731.1 -211.79 14.3361 -211.79 -10882.3 320.279 15.0989 309.757 -12706.8 GPRESSURE: 2801700 1034.16 -186.401 202.288 -138.61 987.031 118.229 46.1759 226.884 -591.162 PRESSAVG: 2801700 647.252 33.2973 60.9003 33.2973 590.912 161.648 54.0033 150.019 -1263.1 GPRESSAVG: 2801700 645.643 29.6862 62.9104 36.6653 588.69 164.903 42.8188 143.211 -1256.42 ENERGY: 2801700 6316.5081 12102.9111 4990.3880 242.5954 -113413.1311 1447.9586 0.3442 0.0000 35491.9949 -52820.4308 310.9588 -88312.4258 -52628.7173 309.5999 -11773.4013 476.6749 456292.8871 -8.3108 -7.3610 SMD 2801800 -22.7393 -5.05254 -23.4479 0 -0 56.1288 PRESSURE: 2801800 -11768.2 -234.595 -490.919 -234.595 -11514.2 136.358 -487.166 127.589 -13186.7 GPRESSURE: 2801800 552.338 11.4136 -243.885 62.5863 455.776 4.52853 -264.062 -119.002 -1162.25 PRESSAVG: 2801800 665.445 22.4137 -5.41091 22.4137 514.058 198.129 -6.31272 188.517 -1190.16 GPRESSAVG: 2801800 666.991 16.28 -9.39846 27.8344 512.684 200.81 -7.83451 179.849 -1197.29 ENERGY: 2801800 6388.9444 12286.6086 4994.7977 267.0655 -112975.1941 1113.8211 0.4542 0.0000 35058.8789 -52864.6238 307.1641 -87923.5027 -52680.6895 309.9189 -12156.3473 -51.3799 456462.3341 -3.5511 -5.8716 SMD 2801900 -22.4632 -4.87775 -23.36 0 -0 49.9583 PRESSURE: 2801900 -11860.4 -141.224 -14.918 -141.224 -11366.6 141.939 -15.0022 136.544 -14165.5 GPRESSURE: 2801900 384.658 78.5025 -124.512 18.6001 470.324 106.359 136.94 -55.442 -1956.45 PRESSAVG: 2801900 777.389 -50.7011 15.6792 -50.7011 472.72 105.578 16.3173 97.8814 -1215.44 GPRESSAVG: 2801900 778.559 -34.4257 21.2375 -55.7725 472.115 98.0716 20.1589 104.507 -1201.71 ENERGY: 2801900 6360.6902 12293.5227 5048.7601 251.4123 -113345.6817 1125.8111 0.5206 0.0000 35325.9725 -52938.9922 309.5042 -88264.9647 -52747.1659 308.8597 -12464.1804 -367.1563 456294.9362 11.5560 16.3218 SMD 2802000 -22.289 -4.71453 -23.2185 0 -0 40.0579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2802000 -10932.5 -80.3277 -2.92177 -80.3277 -11124.1 306.115 -8.04072 296.454 -13574.8 GPRESSURE: 2802000 1169.9 -242.701 145.679 -92.3848 1077.08 -28.7168 -1.75686 113.539 -1263.95 PRESSAVG: 2802000 758.528 -71.3326 35.8874 -71.3326 438.462 106.227 32.2101 100.031 -1171.54 GPRESSAVG: 2802000 759.553 -82.8437 29.9144 -75.8635 439.153 102.757 33.2113 91.8695 -1179.42 TIMING: 2802000 CPU: 65183.4, 0.0231851/step Wall: 65183.4, 0.0231851/step, 20.5961 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2802000 6349.3561 12169.6598 5037.7031 236.7833 -113330.9150 1362.9020 1.7679 0.0000 35265.9746 -52906.7683 308.9785 -88172.7429 -52721.6153 308.9234 -11877.1229 327.6781 455614.7233 8.4824 6.4292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2802000 WRITING COORDINATES TO DCD FILE AT STEP 2802000 WRITING COORDINATES TO RESTART FILE AT STEP 2802000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2802000 FINISHED WRITING RESTART VELOCITIES SMD 2802100 -22.4352 -4.79717 -23.2301 0 -0 40.7942 PRESSURE: 2802100 -11124.5 -465.956 -5.33219 -465.956 -12033.6 131.838 -7.29243 120.94 -13811.9 GPRESSURE: 2802100 1015.1 -347.544 56.8248 -190.541 60.5379 86.1222 44.8397 -111.861 -1600.61 PRESSAVG: 2802100 749.033 -95.8032 25.7224 -95.8032 422.36 146.769 21.8449 138.754 -1217.82 GPRESSAVG: 2802100 747.288 -103.292 25.641 -92.2182 424.463 151.377 15.9829 134.42 -1216.83 ENERGY: 2802100 6420.5638 12206.1880 4996.8225 251.5094 -113160.3705 1080.6257 0.9401 0.0000 35234.1551 -52969.5659 308.6998 -88203.7210 -52781.9810 308.7741 -12323.3549 -174.9913 456294.2827 -15.4771 -15.0264 SMD 2802200 -22.1893 -4.43106 -23.3019 0 -0 45.7123 PRESSURE: 2802200 -11726.6 -97.1831 -110.262 -97.1831 -11729.3 -74.263 -116.1 -73.3522 -13740.5 GPRESSURE: 2802200 620.219 -6.45355 -86.7867 -127.782 176.367 -205.936 -61.6952 32.9668 -1518.6 PRESSAVG: 2802200 735.021 -36.4339 101.813 -36.4339 510.422 76.567 99.513 68.8144 -1166.45 GPRESSAVG: 2802200 740.434 -26.3071 102.124 -37.9247 511.212 75.3143 106.478 78.4033 -1164.5 ENERGY: 2802200 6511.6797 12194.5950 4964.4866 250.7283 -113358.5408 1282.0822 0.1799 0.0000 35143.8123 -53010.9768 307.9082 -88154.7891 -52827.5497 307.9521 -12398.8244 -240.6725 454806.2066 26.3296 29.0481 SMD 2802300 -22.4416 -4.41629 -23.3256 0 -0 47.2842 PRESSURE: 2802300 -11417.2 -137.096 -57.4015 -137.096 -11916.2 -1.65635 -66.1669 5.3837 -13248.3 GPRESSURE: 2802300 661.723 -29.4712 54.0414 -204.07 266.069 -47.6772 14.4938 20.3094 -1393.15 PRESSAVG: 2802300 610.715 -41.1163 61.0505 -41.1163 465.844 44.3666 53.7303 49.2036 -1075.91 GPRESSAVG: 2802300 603.297 -44.4116 59.8196 -43.4365 462.331 44.4818 60.8771 48.7439 -1083.27 ENERGY: 2802300 6508.0704 12335.6439 5030.6070 243.9777 -112795.6704 762.3191 0.7028 0.0000 34963.1215 -52951.2280 306.3251 -87914.3495 -52766.3619 308.9110 -12193.9086 -155.1203 457090.0599 0.2160 -5.8805 SMD 2802400 -23.0407 -4.63732 -23.3149 0 -0 46.4736 PRESSURE: 2802400 -11421.2 -133.402 113.078 -133.402 -11582.1 171.171 101.293 176.581 -13284.4 GPRESSURE: 2802400 714.664 -99.4352 296.366 -80.5643 687.707 100.182 79.3848 -61.9416 -1204.25 PRESSAVG: 2802400 706.239 -143.914 137.722 -143.914 419.084 87.3652 130.341 93.9222 -1237.92 GPRESSAVG: 2802400 699.373 -146.354 137.163 -131.689 425.782 88.7142 120.395 92.9655 -1233.23 ENERGY: 2802400 6438.1055 12204.5136 5023.8077 231.3719 -113304.7516 1254.7716 0.6845 0.0000 35206.2304 -52945.2664 308.4551 -88151.4968 -52761.5319 308.6193 -12095.9116 66.0415 455782.0686 -37.5316 -36.0256 SMD 2802500 -23.4185 -4.53095 -23.3632 0 -0 49.7599 PRESSURE: 2802500 -11910.9 56.0656 -65.6073 56.0656 -11599.1 218.785 -65.0537 210.547 -13823.3 GPRESSURE: 2802500 104.376 -23.8923 -78.587 119.93 231.555 258.995 134.708 217.063 -1885.53 PRESSAVG: 2802500 691.469 -22.6514 14.2078 -22.6514 573.837 62.5843 8.02733 59.1766 -1208.07 GPRESSAVG: 2802500 700.569 -16.4308 6.79132 -27.4489 565.146 66.6663 10.9731 58.2079 -1211.38 ENERGY: 2802500 6371.7502 12442.2010 5020.5477 239.0292 -113115.3194 981.9089 0.6697 0.0000 35058.8132 -53000.3995 307.1635 -88059.2127 -52818.4811 308.5753 -12444.4293 -516.5317 456879.4718 19.0793 18.1103 SMD 2802600 -23.4981 -4.31079 -23.5443 0 -0 62.2772 PRESSURE: 2802600 -11139.9 106.107 -50.4713 106.107 -11049.6 -392.599 -50.2593 -402.23 -13271.5 GPRESSURE: 2802600 825.759 96.9123 -16.9921 235.731 910.274 -325.753 21.373 -220.152 -1088.28 PRESSAVG: 2802600 725.023 93.5768 56.1838 93.5768 573.565 -52.4608 58.5269 -63.3662 -1328.46 GPRESSAVG: 2802600 726.07 99.8614 71.6212 85.9153 573.608 -49.9506 53.3032 -56.6591 -1325.1 ENERGY: 2802600 6329.9884 12166.3257 4963.9050 243.2035 -113379.2136 1335.5922 0.8925 0.0000 35321.8671 -53017.4392 309.4682 -88339.3063 -52827.6294 309.6165 -11820.3123 215.9189 455958.6160 -9.9589 -8.4749 SMD 2802700 -23.6447 -4.48467 -23.0762 0 -0 29.6838 PRESSURE: 2802700 -11494.2 -158.335 -147.285 -158.335 -11401.2 82.2673 -147.902 71.8719 -13512.5 GPRESSURE: 2802700 657.259 35.3677 -3.12157 28.9644 517.923 180.49 -102.308 28.0268 -1031.52 PRESSAVG: 2802700 731.181 54.9488 6.47789 54.9488 641.89 -22.6213 8.14384 -30.9855 -1322.57 GPRESSAVG: 2802700 732.085 49.8733 4.01572 64.6285 651.946 -30.6064 9.4135 -34.6841 -1314.28 ENERGY: 2802700 6441.4108 12211.2952 5006.9711 241.9605 -113213.2798 1178.7798 0.6483 0.0000 35144.3200 -52987.8939 307.9127 -88132.2140 -52797.0049 309.4337 -12135.9750 47.8861 455879.5792 16.8326 23.2520 SMD 2802800 -23.9373 -4.60304 -22.7952 0 -0 10.0911 PRESSURE: 2802800 -11461 -290.993 215.801 -290.993 -12023.9 208.377 214.925 194.53 -13042.4 GPRESSURE: 2802800 790.16 -233.698 116.715 -8.54039 409.405 132.741 167.329 -0.478565 -1014.21 PRESSAVG: 2802800 698.998 -21.2009 97.5143 -21.2009 547.148 20.7211 98.687 7.47732 -1197.98 GPRESSAVG: 2802800 709.352 -20.937 90.863 -7.23887 544.503 19.0417 103.247 6.04461 -1205.35 ENERGY: 2802800 6350.5886 12261.3039 5010.1296 252.6806 -113396.8855 1423.4024 0.9592 0.0000 35127.1516 -52970.6695 307.7623 -88097.8211 -52786.8991 309.2255 -12175.7943 61.7862 456059.6638 16.0544 16.1691 SMD 2802900 -23.9896 -4.72952 -22.9349 0 -0 19.7264 PRESSURE: 2802900 -11280.5 -393.838 -85.6162 -393.838 -12180.6 216.157 -81.2179 199.396 -13533.5 GPRESSURE: 2802900 810.858 -364.943 -39.4381 -211.1 439.515 195.781 -67.1467 139.232 -1236.99 PRESSAVG: 2802900 797.352 10.7734 16.3855 10.7734 484.399 10.3619 18.3339 -4.74078 -1262.73 GPRESSAVG: 2802900 797.361 12.3812 18.6952 -4.34313 481.896 22.3348 7.84389 -10.1556 -1262.12 ENERGY: 2802900 6343.9832 12322.7381 5046.9871 234.5759 -113453.0717 1235.1788 1.3503 0.0000 35302.1218 -52966.1365 309.2952 -88268.2583 -52777.2926 308.8688 -12331.5689 4.4626 456486.8681 6.3405 5.7114 SMD 2803000 -23.8209 -4.74568 -23.5642 0 -0 63.3808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2803000 -11927.5 -123.096 -316.588 -123.096 -12587.9 117.255 -315.908 113.436 -13961.9 GPRESSURE: 2803000 376.453 -57.0339 -90.9502 -26.5887 42.6128 -16.4311 32.5204 -29.2672 -1504.01 PRESSAVG: 2803000 748.798 6.10974 -30.4155 6.10974 444.104 32.8696 -29.3117 22.117 -1195.38 GPRESSAVG: 2803000 740.617 6.59283 -34.0969 10.9365 446.204 27.5566 -20.4645 23.3366 -1191.61 TIMING: 2803000 CPU: 65206.6, 0.02316/step Wall: 65206.6, 0.02316/step, 20.5673 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2803000 6310.4835 12274.5517 4984.9471 231.7699 -113203.5577 1006.0097 0.8625 0.0000 35427.8936 -52967.0397 310.3972 -88394.9333 -52775.4111 309.0392 -12825.7794 -361.6487 455901.1809 -0.8260 -1.5968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2803000 WRITING COORDINATES TO DCD FILE AT STEP 2803000 WRITING COORDINATES TO RESTART FILE AT STEP 2803000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2803000 FINISHED WRITING RESTART VELOCITIES SMD 2803100 -23.462 -4.23829 -23.89 0 -0 85.9459 PRESSURE: 2803100 -12044.2 -141.845 -184.649 -141.845 -12115.7 136.893 -187.023 125.439 -13415.5 GPRESSURE: 2803100 437.128 -36.9352 -47.0653 -18.1806 109.91 62.1269 -21.3943 174.1 -1411.39 PRESSAVG: 2803100 659.454 -41.066 13.1459 -41.066 373.303 -68.2383 10.9842 -74.9113 -1064.5 GPRESSAVG: 2803100 656.584 -39.8787 20.7343 -40.9333 367.415 -62.7649 15.3627 -69.7831 -1071.28 ENERGY: 2803100 6549.2955 12184.3319 5071.7398 225.9056 -113256.0698 1110.9844 0.6263 0.0000 35263.9100 -52849.2763 308.9604 -88113.1863 -52663.8213 309.7480 -12525.1419 -288.1180 455911.9194 -10.5813 -15.7617 SMD 2803200 -23.4551 -4.14622 -23.334 0 -0 47.2442 PRESSURE: 2803200 -11580.1 29.1381 228.981 29.1381 -11720.9 313.236 217.648 310.806 -13091.2 GPRESSURE: 2803200 855.733 259.087 339.135 -23.1914 589.259 232.742 277.813 69.7628 -1112.42 PRESSAVG: 2803200 689.35 -65.2207 89.2906 -65.2207 423.382 59.0936 82.5379 53.4737 -1150.86 GPRESSAVG: 2803200 687.087 -59.9404 86.2165 -75.3815 424.591 64.0745 84.844 43.6177 -1149.92 ENERGY: 2803200 6479.3473 12382.6211 5005.7180 234.6005 -113427.6918 1354.2266 0.4640 0.0000 35161.1717 -52809.5427 308.0603 -87970.7144 -52627.7735 309.8760 -12130.7213 110.8576 455270.2639 -12.7098 -12.7469 SMD 2803300 -23.0715 -4.00023 -23.2882 0 -0 43.9923 PRESSURE: 2803300 -11281.7 -321.953 302.164 -321.953 -12015.8 -182.379 288.824 -177.825 -13024.8 GPRESSURE: 2803300 552.188 -174.264 314.292 -216.251 37.3524 -187.921 193.759 -135.614 -1031.22 PRESSAVG: 2803300 770.361 21.0064 190.321 21.0064 322.397 47.1163 182.747 45.6224 -1167.22 GPRESSAVG: 2803300 769.995 19.5368 188.767 20.1309 337.101 39.0368 169.673 54.5375 -1168.11 ENERGY: 2803300 6397.3004 12139.6326 5046.4151 226.9659 -113211.1889 1172.2306 0.8902 0.0000 35297.1831 -52930.5710 309.2520 -88227.7541 -52736.0910 309.5237 -12107.4433 -147.2275 455308.0967 -24.8192 -20.3370 SMD 2803400 -22.7381 -4.03792 -23.5124 0 -0 59.4986 PRESSURE: 2803400 -10928.7 52.9622 255.708 52.9622 -11333 378.519 236.526 383.007 -12868.1 GPRESSURE: 2803400 937.013 25.7476 121.264 68.6361 606.42 129.697 25.5715 232.644 -919.786 PRESSAVG: 2803400 723.672 -67.7042 102.655 -67.7042 434.832 99.5674 84.253 101.126 -1139.08 GPRESSAVG: 2803400 728.742 -79.0765 105.74 -59.1357 432.787 102.721 76.2401 93.0527 -1141.77 ENERGY: 2803400 6327.6930 12146.5522 5025.7202 243.1076 -113414.0544 1315.0421 0.9079 0.0000 35355.4278 -52999.6035 309.7623 -88355.0313 -52809.9283 309.6913 -11709.9607 207.8823 454653.9809 6.4741 6.5868 SMD 2803500 -22.8989 -4.42425 -23.2336 0 -0 40.0603 PRESSURE: 2803500 -11726.4 -140.486 -36.7927 -140.486 -11915.5 377.663 -46.3543 386.547 -12854.7 GPRESSURE: 2803500 521.928 -117.289 58.6423 -218.595 288.009 239.588 164.126 268.989 -1066.76 PRESSAVG: 2803500 707.673 7.04268 97.1447 7.04268 459.042 149.981 83.6924 159.389 -1203.69 GPRESSAVG: 2803500 705.359 17.2805 94.3541 0.565714 464.783 147.594 97.0087 166.342 -1195.88 ENERGY: 2803500 6419.5227 12084.4439 4985.3071 237.4934 -113194.1771 1056.5051 0.5158 0.0000 35393.2631 -53017.1261 310.0938 -88410.3891 -52828.9887 309.1320 -12165.5196 -85.6090 455064.4131 -12.3256 -8.5784 SMD 2803600 -22.8743 -4.4771 -23.2789 0 -0 43.1363 PRESSURE: 2803600 -11615.7 -14.9009 -233.747 -14.9009 -11727.4 368.443 -244.042 373.55 -13230 GPRESSURE: 2803600 613.036 60.6894 -162.752 -117.96 614.606 94.1468 -217.654 419.043 -1137.86 PRESSAVG: 2803600 687.442 -72.7932 53.1528 -72.7932 425.48 142.584 46.2788 146.056 -1110.34 GPRESSAVG: 2803600 697.794 -81.811 58.6479 -71.0651 413.592 141.589 51.3862 145.928 -1110.04 ENERGY: 2803600 6445.7790 12267.5710 4976.9215 240.5752 -113181.3453 1117.2067 0.4661 0.0000 35119.8959 -53012.9299 307.6987 -88132.8258 -52833.3977 308.3437 -12191.0373 29.9269 455224.4550 0.8620 0.4496 SMD 2803700 -22.9167 -4.39729 -23.4512 0 -0 55.041 PRESSURE: 2803700 -11785.4 212.448 186.167 212.448 -11598.9 547.191 183.113 543.578 -13672.1 GPRESSURE: 2803700 693.331 172.541 194.631 10.981 1102.78 401.794 115.659 419.024 -1393.68 PRESSAVG: 2803700 692.063 -24.1158 61.1588 -24.1158 567.473 125.272 51.7802 126.074 -1210.78 GPRESSAVG: 2803700 683.949 -19.7467 50.5826 -16.4322 568.165 131.186 51.8396 117.33 -1212.32 ENERGY: 2803700 6389.8691 12194.9282 4985.7481 266.9981 -113403.3998 1242.3169 1.0798 0.0000 35307.5313 -53014.9284 309.3426 -88322.4597 -52829.4330 309.3028 -12352.1384 134.1437 454668.3672 16.2511 13.2636 SMD 2803800 -23.0936 -4.4072 -23.7145 0 -0 73.2644 PRESSURE: 2803800 -11813.5 -220.012 254.259 -220.012 -12223.6 347.921 249.522 352.199 -13773.2 GPRESSURE: 2803800 747.287 -363.83 236.709 -260.784 136.132 256.67 427.561 438.076 -1487.47 PRESSAVG: 2803800 671.673 18.6023 210.349 18.6023 537.105 189.368 206.97 191.339 -1226.27 GPRESSAVG: 2803800 661.067 15.3366 215.033 15.243 542.067 180.643 201.981 197.672 -1226.06 ENERGY: 2803800 6324.7520 12279.2252 4998.5088 247.6773 -113239.4479 1079.2581 0.5320 0.0000 35302.9661 -53006.5283 309.3026 -88309.4944 -52818.4834 309.6062 -12603.4363 -201.3508 455951.6920 -5.8295 -7.6434 SMD 2803900 -23.1211 -4.28022 -23.7504 0 -0 75.6888 PRESSURE: 2803900 -11864.9 -246 13.6221 -246 -11462.7 -59.4911 9.05771 -46.1737 -13028.5 GPRESSURE: 2803900 503.033 -259.16 100.358 -166.845 816.877 5.75858 -12.4543 36.9358 -1163.73 PRESSAVG: 2803900 638.19 5.44042 133.696 5.44042 474.484 167.342 128.873 177.285 -1193.31 GPRESSAVG: 2803900 641.01 16.1445 137.573 5.21268 468.852 172.547 134.296 172.786 -1191.69 ENERGY: 2803900 6455.4570 12182.7455 5068.8854 251.8696 -113217.4138 1136.5797 0.9596 0.0000 35065.1679 -53055.7490 307.2192 -88120.9169 -52870.1409 308.8798 -12118.7136 52.0600 455270.4554 -26.8773 -27.2750 SMD 2804000 -23.1794 -4.1894 -23.8618 0 -0 83.3644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2804000 -11935.5 55.226 282.131 55.226 -11957.5 109.68 280.907 119.815 -13732.4 GPRESSURE: 2804000 498.006 -16.5645 106.372 -29.0049 329.433 312.332 156.583 322.656 -1551.01 PRESSAVG: 2804000 676.61 -78.9466 108.516 -78.9466 532.133 42.3431 102.842 56.6233 -1182.68 GPRESSAVG: 2804000 686.23 -75.8947 107.835 -84.2137 531.258 35.2803 100.896 63.6119 -1183.28 TIMING: 2804000 CPU: 65229.8, 0.023235/step Wall: 65229.8, 0.023235/step, 20.6275 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2804000 6366.6878 12193.2305 5041.6812 244.9845 -113387.6284 1195.0607 1.0087 0.0000 35298.9590 -53046.0162 309.2675 -88344.9752 -52859.2998 308.3809 -12541.7811 -241.1897 455468.2206 8.6884 11.4043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2804000 WRITING COORDINATES TO DCD FILE AT STEP 2804000 WRITING COORDINATES TO RESTART FILE AT STEP 2804000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2804000 FINISHED WRITING RESTART VELOCITIES SMD 2804100 -23.1135 -4.14211 -23.6023 0 -0 65.2636 PRESSURE: 2804100 -11369.6 -192.373 228.087 -192.373 -11509.8 318.515 222.922 324.036 -13502.9 GPRESSURE: 2804100 784.465 -117.438 122.18 -70.172 538.159 70.4607 311.715 18.4883 -1167.85 PRESSAVG: 2804100 706.463 -109.819 100.934 -109.819 530.091 53.4615 98.2732 57.7965 -1169.08 GPRESSAVG: 2804100 699.851 -110.332 93.5595 -115.188 534.216 52.1512 89.6248 48.0858 -1172.18 ENERGY: 2804100 6404.7731 12266.2141 4985.9725 256.1166 -113524.1067 1409.6739 1.1873 0.0000 35155.6850 -53044.4843 308.0122 -88200.1693 -52863.2009 309.9995 -12127.4391 51.5904 455277.5568 22.4929 20.6285 SMD 2804200 -23.3034 -4.58485 -23.5406 0 -0 60.9062 PRESSURE: 2804200 -10855.9 365.55 -101.332 365.55 -11321.6 324.41 -85.793 318.573 -13287.6 GPRESSURE: 2804200 1106.28 242.615 -73.1625 365.057 610.758 69.2404 153.214 144.859 -874.575 PRESSAVG: 2804200 743.895 -30.861 17.0536 -30.861 373.946 98.7646 21.4226 98.7411 -1163.94 GPRESSAVG: 2804200 739.044 -41.9212 20.3926 -35.6612 375.31 107.453 26.1864 102.214 -1162.62 ENERGY: 2804200 6367.2051 12242.9030 4991.5451 247.2388 -113704.8986 1391.7615 0.6936 0.0000 35305.8026 -53157.7489 309.3275 -88463.5515 -52976.1429 309.1009 -11821.6844 280.8210 454022.3451 -15.3655 -16.0884 LDB: ============= START OF LOAD BALANCING ============== 65278.9 LDB: ============== END OF LOAD BALANCING =============== 65278.9 SMD 2804300 -23.5337 -4.53025 -23.7698 0 -0 76.7574 PRESSURE: 2804300 -11452.1 -7.86748 -28.8588 -7.86748 -11815.2 -104.906 -14.9849 -114.138 -13069 GPRESSURE: 2804300 497.645 -64.6698 47.0307 251.038 181.887 -367.146 91.2855 -198.568 -1014.87 PRESSAVG: 2804300 647.84 26.9757 -52.1003 26.9757 456.735 64.1749 -33.6754 57.2228 -1122.99 GPRESSAVG: 2804300 653.186 28.3547 -55.6751 43.1417 453.1 70.1918 -22.9227 54.6069 -1130.43 ENERGY: 2804300 6385.6761 12125.9305 5005.7703 258.2520 -113186.9369 1059.6776 0.8929 0.0000 35335.9445 -53014.7931 309.5916 -88350.7376 -52832.3496 308.8518 -12112.0855 -111.7784 454586.0856 -6.1390 -8.0488 LDB: ============= START OF LOAD BALANCING ============== 65281.2 LDB: TIME 65281.2 LOAD: AVG 1.54342 MAX 1.59104 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26195 LDB: TIME 65281.2 LOAD: AVG 1.54342 MAX 1.59104 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26195 LDB: ============== END OF LOAD BALANCING =============== 65281.2 SMD 2804400 -23.3528 -4.23415 -23.898 0 -0 85.596 PRESSURE: 2804400 -10990.1 217.748 -6.3403 217.748 -11320.1 165.025 13.4814 155.688 -13614.6 GPRESSURE: 2804400 1252.23 208.343 76.0402 212.016 1054.57 27.6785 -45.5287 125.243 -1054.96 PRESSAVG: 2804400 649.824 -14.1726 -13.8128 -14.1726 492.407 14.8011 7.25721 4.76518 -1234.32 GPRESSAVG: 2804400 652.3 -10.4518 -19.9466 -14.9597 492.312 2.49457 0.637088 8.21721 -1224.81 ENERGY: 2804400 6443.4371 12171.5354 5036.7659 253.2396 -113521.4585 1385.1152 0.8977 0.0000 35257.7142 -52972.7533 308.9062 -88230.4675 -52788.6153 309.2967 -11974.9776 417.2792 453389.1102 -30.6949 -26.7331 SMD 2804500 -22.9438 -4.13371 -23.6927 0 -0 71.2678 PRESSURE: 2804500 -11938.6 123.275 176.186 123.275 -11482.6 181.085 191.783 167.04 -13067.1 GPRESSURE: 2804500 284.298 120.968 136.334 7.15106 413.741 227.738 133.858 195.475 -663.862 PRESSAVG: 2804500 720.268 -48.4917 80.9238 -48.4917 551.678 43.7393 95.2061 35.181 -1161.44 GPRESSAVG: 2804500 722.163 -52.4825 91.3859 -52.9579 552.857 44.2415 93.3766 34.454 -1166.44 ENERGY: 2804500 6321.3139 12270.6099 5056.1872 258.0143 -113044.6959 1062.6545 1.0121 0.0000 35116.4594 -52958.4445 307.6686 -88074.9039 -52775.0845 308.7327 -12162.7768 11.3919 455431.7709 36.8345 36.1949 SMD 2804600 -22.6253 -4.43379 -23.5549 0 -0 61.6239 PRESSURE: 2804600 -11403.4 -258.668 65.6841 -258.668 -11741.4 44.3725 76.5228 29.6222 -13152.2 GPRESSURE: 2804600 737.297 -228.215 -14.2864 -251.366 435.299 -216.709 109.809 111.91 -1003.82 PRESSAVG: 2804600 653.345 35.5025 -37.3832 35.5025 500.529 -23.7858 -23.6814 -37.7058 -1083.53 GPRESSAVG: 2804600 647.441 30.8242 -41.9183 31.1327 501.929 -22.7681 -20.2385 -42.3451 -1079.83 ENERGY: 2804600 6331.8837 12221.6491 5054.1513 259.5398 -113375.6792 1205.2797 1.1389 0.0000 35323.4745 -52978.5623 309.4823 -88302.0368 -52791.5357 308.5956 -12098.9965 56.2601 455391.2931 23.4481 23.1791 SMD 2804700 -22.752 -4.60619 -23.5063 0 -0 58.1747 PRESSURE: 2804700 -11429.3 432.59 -215.58 432.59 -11943 95.1436 -201.131 84.9128 -12866.7 GPRESSURE: 2804700 1110.93 184.086 -165.908 230.568 726.577 85.0712 -149.051 31.2639 -744.826 PRESSAVG: 2804700 692.931 71.2438 62.0184 71.2438 453.189 118.249 75.4116 106.465 -1156.15 GPRESSAVG: 2804700 699.339 77.4431 63.9715 76.9022 469.068 121.914 73.2427 108.834 -1159.17 ENERGY: 2804700 6430.4694 12193.1258 5081.2794 274.8298 -113427.2785 1310.9533 1.1429 0.0000 35213.0866 -52922.3913 308.5152 -88135.4779 -52743.3773 309.2979 -12079.6323 364.2260 454699.0586 -3.3438 3.0780 SMD 2804800 -22.9613 -4.84393 -23.3996 0 -0 50.6895 PRESSURE: 2804800 -12021.6 93.0574 103.072 93.0574 -12082.3 330.71 135.235 322.441 -13778.3 GPRESSURE: 2804800 444.563 120.354 -45.3551 -54.8082 349.331 52.4479 21.5129 115.208 -1448.8 PRESSAVG: 2804800 695.684 62.8861 -4.0967 62.8861 514.479 99.5436 19.3742 91.8684 -1172.23 GPRESSAVG: 2804800 689.496 65.0104 -15.1656 63.2766 502.49 94.0366 26.4792 89.8746 -1166.31 ENERGY: 2804800 6498.0735 12294.5054 5019.7306 264.4444 -113313.4131 1092.5341 3.1413 0.0000 35174.4493 -52966.5345 308.1766 -88140.9838 -52785.1858 309.7199 -12627.3864 -218.3025 455254.5010 12.6434 8.5585 SMD 2804900 -23.1008 -4.66681 -23.3914 0 -0 50.0501 PRESSURE: 2804900 -11804.8 332.646 -50.1298 332.646 -11590.4 147.063 -27.4864 146.224 -13011.1 GPRESSURE: 2804900 445.154 126.825 156.957 148.09 474.505 93.9631 95.8276 -80.4664 -967.48 PRESSAVG: 2804900 667.188 5.77028 99.4128 5.77028 509.176 164.8 129.325 158.035 -1216.06 GPRESSAVG: 2804900 665.981 11.1117 103.853 2.39965 500.812 166.778 118.831 162.213 -1220.75 ENERGY: 2804900 6296.3906 12407.1207 5012.6964 256.0576 -113324.0392 1119.8351 2.6425 0.0000 35284.8855 -52944.4107 309.1442 -88229.2962 -52755.4709 309.4472 -12135.4274 -15.9404 455237.3025 -13.2311 -17.9841 SMD 2805000 -23.196 -4.67394 -23.4122 0 -0 51.4281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2805000 -11320 40.73 229.252 40.73 -11726.4 319.553 234.11 317.781 -13627.7 GPRESSURE: 2805000 971.483 -32.5258 245.916 -203.356 418.114 155.075 339.974 181.454 -1486.64 PRESSAVG: 2805000 650.055 -11.0221 86.881 -11.0221 539.659 122.519 100.59 121.134 -1118.64 GPRESSAVG: 2805000 653.658 -17.2773 81.6645 -15.717 542.678 114.956 97.925 131.42 -1125.79 TIMING: 2805000 CPU: 65253.1, 0.023238/step Wall: 65253.1, 0.023238/step, 20.6237 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2805000 6298.8256 12391.6023 4990.7162 252.3214 -113513.7565 1233.0246 3.4322 0.0000 35323.9390 -53019.8951 309.4864 -88343.8341 -52832.2200 309.1140 -12224.7025 -32.3489 454481.2695 23.6925 23.5158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2805000 WRITING COORDINATES TO DCD FILE AT STEP 2805000 WRITING COORDINATES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART VELOCITIES SMD 2805100 -23.4213 -4.85397 -23.5308 0 -0 59.6013 PRESSURE: 2805100 -11381.3 78.9467 -417.693 78.9467 -11689.6 -130.198 -410.034 -132.1 -13401.4 GPRESSURE: 2805100 937.849 4.05743 -257.031 -34.5327 575.821 -104.585 -77.4325 123.575 -1388.35 PRESSAVG: 2805100 708.255 110.425 16.1735 110.425 511.48 201.408 21.4008 199.165 -1282.35 GPRESSAVG: 2805100 706.215 113.199 24.9622 117.331 515.685 210.391 32.3317 189.83 -1278.48 ENERGY: 2805100 6315.0940 12349.9594 5104.3009 263.0228 -113267.6709 1215.7700 1.5724 0.0000 35006.5555 -53011.3959 306.7057 -88017.9514 -52818.4927 308.5956 -12157.4463 41.7748 455921.4803 -20.8708 -18.8599 SMD 2805200 -23.068 -4.75924 -23.4143 0 -0 51.4354 PRESSURE: 2805200 -11599.3 228.566 -1.90532 228.566 -11581 124.796 11.2858 118.199 -13334.1 GPRESSURE: 2805200 839.651 48.929 136.604 38.4162 719.794 234.164 146.97 209.472 -1168.59 PRESSAVG: 2805200 791.365 -14.7919 -8.46057 -14.7919 343.733 2.6094 2.30155 -2.51198 -1199.28 GPRESSAVG: 2805200 791.35 -12.126 3.56244 -15.0466 341.334 12.4525 -9.52139 -5.00114 -1187.62 ENERGY: 2805200 6297.4458 12233.4522 5032.3681 235.6068 -113312.4382 1137.9935 2.2723 0.0000 35344.0454 -53029.2541 309.6625 -88373.2995 -52836.4340 308.5934 -12171.4623 130.2855 455419.7038 -21.3932 -18.3119 SMD 2805300 -22.6463 -4.74477 -22.8649 0 -0 13.1937 PRESSURE: 2805300 -11479.3 248.445 69.8982 248.445 -11966 369.322 70.5607 366.221 -13267 GPRESSURE: 2805300 712.611 200.752 48.1147 190.64 441.488 263.095 -50.8788 223.259 -1206.33 PRESSAVG: 2805300 823.59 19.944 -27.3379 19.944 457.139 101.99 -16.5689 95.0592 -1292.85 GPRESSAVG: 2805300 825.34 9.07009 -36.5688 16.1756 456.343 91.8731 -11.44 99.8401 -1295.64 ENERGY: 2805300 6383.4524 12222.2299 5004.1860 240.3905 -113259.1132 1237.6213 1.6458 0.0000 35054.5010 -53115.0863 307.1257 -88169.5874 -52928.3002 309.1386 -12237.4380 -17.4114 455287.7404 -4.0402 -4.6510 SMD 2805400 -22.2512 -4.66907 -23.121 0 -0 30.9188 PRESSURE: 2805400 -11389.9 -40.3129 209.93 -40.3129 -11593.2 285.415 206.565 284.109 -13142.6 GPRESSURE: 2805400 1009.17 -41.4734 38.4694 -21.993 692.654 128.841 126.356 266.227 -899.568 PRESSAVG: 2805400 753.906 -6.71591 44.6418 -6.71591 506.341 54.3046 46.2369 50.8593 -1234.3 GPRESSAVG: 2805400 748.396 -4.92464 47.9731 0.72989 509.636 42.5796 34.8362 49.3278 -1237.7 ENERGY: 2805400 6329.8877 12285.2854 5034.3810 247.9001 -113478.4497 1218.4384 0.8765 0.0000 35281.0713 -53080.6092 309.1108 -88361.6805 -52901.7360 308.9106 -12041.9443 267.4177 455415.9914 8.6497 6.7781 SMD 2805500 -22.8246 -4.72871 -23.409 0 -0 50.8559 PRESSURE: 2805500 -11807.1 -203.274 122.641 -203.274 -12047.3 299.972 113.575 306.169 -13239.7 GPRESSURE: 2805500 729.755 -188.07 131.781 42.4978 301.636 179.727 18.8762 262.387 -1254.14 PRESSAVG: 2805500 753.591 -42.1564 71.7067 -42.1564 410.15 12.4552 64.6012 16.5683 -1125.87 GPRESSAVG: 2805500 758.354 -34.9458 55.1619 -47.6887 408.728 27.2693 75.2957 9.01587 -1129.04 ENERGY: 2805500 6297.9362 12340.5676 5001.3161 244.7340 -113600.2921 1410.3602 0.9049 0.0000 35165.5031 -53138.9701 308.0983 -88304.4732 -52948.6987 309.3511 -12364.7018 -74.2512 455089.8325 12.6237 12.6817 SMD 2805600 -23.1042 -4.48447 -23.7044 0 -0 71.3104 PRESSURE: 2805600 -11816.2 -199.295 -77.1434 -199.295 -12157.6 336.974 -89.3973 337.346 -13488.7 GPRESSURE: 2805600 444.542 -15.9769 -123.086 -112.085 54.0319 191.299 -30.0022 -11.3471 -1621.41 PRESSAVG: 2805600 822.371 -132.379 47.9654 -132.379 390.039 156.201 39.8868 160.727 -1179.7 GPRESSAVG: 2805600 816.895 -141.466 69.7357 -142.89 388.538 153.714 37.3624 168.915 -1183.38 ENERGY: 2805600 6380.7637 12225.5537 5013.9222 234.8551 -113396.8241 1078.3340 1.3816 0.0000 35360.7979 -53101.2160 309.8093 -88462.0139 -52918.7738 308.5578 -12487.4865 -374.2780 456304.1831 10.9049 7.3507 SMD 2805700 -23.3482 -4.67469 -23.6674 0 -0 68.6746 PRESSURE: 2805700 -11549.8 -276.022 -15.5879 -276.022 -11723.6 345.831 -34.155 344.764 -13348 GPRESSURE: 2805700 525.311 -212.498 254.064 -223.15 378.051 281.87 96.736 161.254 -1399.98 PRESSAVG: 2805700 724.02 -203.429 -1.70753 -203.429 497.369 148.806 -18.8937 148.254 -1201.42 GPRESSAVG: 2805700 721.226 -191.268 0.620013 -190.446 490.883 147.382 -13.913 146.478 -1197.96 ENERGY: 2805700 6467.2442 12319.4895 5040.2182 245.7458 -113456.4411 1221.3672 1.1171 0.0000 35071.4145 -53089.8445 307.2739 -88161.2590 -52910.0081 309.3303 -12207.1270 -165.5382 456862.4537 6.6550 4.7164 SMD 2805800 -23.5679 -4.71997 -23.3952 0 -0 49.6885 PRESSURE: 2805800 -11473.8 -116.163 -148.744 -116.163 -11525.1 -111.834 -171.005 -107.721 -13307.2 GPRESSURE: 2805800 568.23 -52.3412 9.69136 -146.503 545.627 -124.482 -34.7708 -25.4354 -1187.06 PRESSAVG: 2805800 754.452 -121.51 -14.9453 -121.51 388.994 36.8703 -34.5074 36.5991 -1236.22 GPRESSAVG: 2805800 761.627 -132.756 -31.7138 -117.972 400.306 33.6397 -25.1311 42.7952 -1238.22 ENERGY: 2805800 6458.2800 12169.6144 5020.9242 249.2721 -113233.4632 1117.4662 1.8241 0.0000 35071.4098 -53144.6724 307.2739 -88216.0822 -52962.1554 308.2042 -12102.0610 -24.4001 456521.3512 -30.9235 -25.4285 SMD 2805900 -22.9234 -4.15352 -23.3392 0 -0 45.7312 PRESSURE: 2805900 -12056 -84.7123 -35.3447 -84.7123 -12038.8 71.781 -43.9659 80.3852 -13808.5 GPRESSURE: 2805900 251.19 81.9782 -24.7325 1.48194 308.241 -102.768 55.6314 11.7482 -1518.88 PRESSAVG: 2805900 715.832 -47.4082 48.6956 -47.4082 489.704 87.0692 32.7912 95.5603 -1245.62 GPRESSAVG: 2805900 721.267 -42.9721 59.6656 -49.6394 484.252 88.6273 21.0011 87.173 -1239.5 ENERGY: 2805900 6338.8644 12226.4395 5047.2572 263.4608 -113390.3162 993.9172 1.5959 0.0000 35398.6510 -53120.1301 310.1410 -88518.7811 -52934.1398 309.4282 -12634.4505 -319.8154 455774.4009 -13.3605 -11.3264 SMD 2806000 -22.7112 -4.15784 -23.2346 0 -0 38.396 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2806000 -11927.9 -112.749 13.116 -112.749 -12441.3 -74.8159 6.91231 -79.0661 -13656 GPRESSURE: 2806000 314.829 -47.7529 -77.0044 81.0927 240.894 -11.8325 159.142 137.712 -1317.9 PRESSAVG: 2806000 723.978 -14.4487 72.762 -14.4487 407.146 88.3627 64.7513 92.3659 -1122.79 GPRESSAVG: 2806000 716.792 -15.9722 77.5842 -13.9491 407.367 97.0111 63.6245 93.382 -1116.73 TIMING: 2806000 CPU: 65276.2, 0.0230861/step Wall: 65276.2, 0.0230861/step, 20.4825 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2806000 6391.2755 12262.1113 4956.2674 253.1743 -113433.6870 1056.5989 1.6249 0.0000 35395.0011 -53117.6336 310.1090 -88512.6347 -52931.5390 309.8363 -12675.0593 -254.0592 455556.5377 2.7786 2.4772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2806000 WRITING COORDINATES TO DCD FILE AT STEP 2806000 WRITING COORDINATES TO RESTART FILE AT STEP 2806000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2806000 FINISHED WRITING RESTART VELOCITIES SMD 2806100 -22.7018 -4.42554 -23.2217 0 -0 37.4295 PRESSURE: 2806100 -11305.5 -112.971 -142.976 -112.971 -11601.7 -116.841 -149.489 -129.855 -13111.3 GPRESSURE: 2806100 759.121 -93.9965 -18.1861 -179.745 579.895 75.7011 115.714 121.041 -977.383 PRESSAVG: 2806100 764.734 30.2646 122.823 30.2646 418.028 124.935 112.383 112.942 -1156.84 GPRESSAVG: 2806100 763.439 32.2834 113.82 27.5244 429.144 117.114 125.37 105.093 -1175.75 ENERGY: 2806100 6414.5890 12211.1727 5010.1979 238.0849 -113197.1325 1142.2009 0.9325 0.0000 34999.4221 -53180.5325 306.6432 -88179.9546 -53000.4777 308.4061 -12006.1942 120.5443 455528.1424 8.6401 5.6114 SMD 2806200 -22.6415 -4.26291 -23.3221 0 -0 44.3349 PRESSURE: 2806200 -11426.6 14.1083 153.236 14.1083 -12003.4 -250.467 133.532 -259.456 -13674.3 GPRESSURE: 2806200 678.911 30.428 29.003 89.6525 186.436 -109.288 62.1661 -130.187 -1449.99 PRESSAVG: 2806200 698.78 -48.6807 87.5766 -48.6807 381.729 -69.0375 76.2611 -78.6235 -1190.86 GPRESSAVG: 2806200 701.626 -51.2475 92.0173 -50.6372 365.686 -75.929 58.2133 -66.7156 -1183.66 ENERGY: 2806200 6349.3948 12340.7657 5079.4733 239.8775 -113180.5092 876.4306 1.4587 0.0000 35122.3663 -53170.7423 307.7203 -88293.1086 -52987.8708 308.5803 -12368.1393 -194.8803 454622.8116 -36.7851 -38.7822 SMD 2806300 -22.945 -3.9331 -22.9885 0 -0 21.0836 PRESSURE: 2806300 -10965.5 -101.51 62.055 -101.51 -11468.1 -24.3569 42.8768 -22.8819 -13589.5 GPRESSURE: 2806300 906.048 52.8672 50.3771 -130.449 720.538 -100.089 98.2147 -12.0311 -1060.82 PRESSAVG: 2806300 776.774 -63.4377 50.1701 -63.4377 537.808 -9.37214 32.4742 -10.9844 -1260.22 GPRESSAVG: 2806300 773.389 -60.1463 46.5398 -66.459 537.041 8.43606 33.015 -9.65223 -1252.47 ENERGY: 2806300 6310.0628 12371.6320 5020.4458 234.1939 -113512.1013 1239.7653 1.0958 0.0000 35102.8546 -53232.0512 307.5494 -88334.9058 -53044.3357 309.2722 -12007.6883 188.5877 454902.7880 18.1189 19.3208 SMD 2806400 -23.2704 -4.43739 -22.9169 0 -0 16.0433 PRESSURE: 2806400 -11058.8 25.6877 -37.1043 25.6877 -11280.6 177.205 -67.5446 176.722 -13160.5 GPRESSURE: 2806400 968.129 174.296 -39.831 36.0462 628.843 -26.1277 -199.301 14.2053 -798.367 PRESSAVG: 2806400 686.63 -49.5497 124.37 -49.5497 456.199 94.8598 101.205 94.466 -1223.99 GPRESSAVG: 2806400 689.012 -62.3009 120.729 -41.4746 459.629 84.2331 104.295 90.9029 -1225.12 ENERGY: 2806400 6417.2275 12265.4337 5015.0532 231.2647 -113425.1061 1230.1350 1.8288 0.0000 35109.2510 -53154.9122 307.6054 -88264.1632 -52977.5583 308.4521 -11833.3279 266.2017 455156.5623 -27.0523 -25.4939 SMD 2806500 -23.5299 -4.66883 -23.2567 0 -0 39.5854 PRESSURE: 2806500 -11488.2 -53.7065 -184.051 -53.7065 -11848.2 289.042 -207.988 283.114 -13486.3 GPRESSURE: 2806500 655.757 115.077 -134.184 -73.231 212.37 66.468 -121.735 51.0496 -1251.25 PRESSAVG: 2806500 738.411 -39.6539 -14.7146 -39.6539 515.658 120.475 -45.1803 115.536 -1256.35 GPRESSAVG: 2806500 736.139 -30.6658 -11.9877 -43.3737 523.768 126.333 -49.6304 109.744 -1253.51 ENERGY: 2806500 6360.9286 12291.6197 5016.7815 264.0774 -113103.9277 921.2056 1.6128 0.0000 35140.9351 -53106.7669 307.8830 -88247.7021 -52923.0549 308.4795 -12274.2372 -127.7062 455310.2366 -0.7593 2.1318 SMD 2806600 -23.8551 -4.79619 -23.6327 0 -0 65.6399 PRESSURE: 2806600 -11407.9 -54.5209 -12.4095 -54.5209 -11946.8 31.9618 -34.6529 30.8116 -13487.5 GPRESSURE: 2806600 840.094 49.7314 180.71 56.3039 103.456 23.0521 229.929 -64.268 -1316.81 PRESSAVG: 2806600 725.178 -12.0988 40.6362 -12.0988 441.41 49.3741 17.1374 44.849 -1139.85 GPRESSAVG: 2806600 727.464 -8.29594 41.104 -21.4739 441.681 48.6242 40.6611 53.5052 -1139.58 ENERGY: 2806600 6375.2464 12185.9790 4994.4143 257.3775 -112832.3079 773.0980 0.9003 0.0000 35093.5404 -53151.7519 307.4678 -88245.2924 -52963.6894 308.7687 -12280.7310 -124.4214 455911.4052 8.9115 9.8537 SMD 2806700 -23.8741 -4.45252 -23.6338 0 -0 65.6431 PRESSURE: 2806700 -11642.1 100.365 -29.4842 100.365 -11389.5 211.609 -59.7892 206.424 -13623.4 GPRESSURE: 2806700 801.551 102.756 -70.1308 39.4494 776.083 145.469 -24.7636 47.8219 -1164.51 PRESSAVG: 2806700 805.353 -108.837 -40.531 -108.837 438.803 86.2518 -64.3853 85.296 -1284.7 GPRESSAVG: 2806700 803.837 -113.508 -32.5767 -101.341 435.722 91.549 -82.4423 88.9827 -1283.9 ENERGY: 2806700 6388.3926 12138.7159 4997.5076 257.0055 -112998.7813 892.4073 1.5115 0.0000 35103.2035 -53220.0375 307.5524 -88323.2409 -53036.0586 308.6646 -12218.3615 137.7076 454849.3349 -13.5143 -14.7796 SMD 2806800 -23.5374 -3.95352 -23.6555 0 -0 67.0851 PRESSURE: 2806800 -11478.9 186.816 -357.304 186.816 -12003.6 203.311 -394.756 187.381 -13832.7 GPRESSURE: 2806800 598.202 106.401 -191.532 65.9042 271.005 -26.589 -238.522 169.2 -1406.45 PRESSAVG: 2806800 751.488 -125.513 7.73557 -125.513 495.702 91.8961 -26.5036 82.5269 -1223.21 GPRESSAVG: 2806800 748.317 -110.552 6.05901 -134.841 499.196 84.265 -29.8897 82.5694 -1237.56 ENERGY: 2806800 6288.1136 12140.0852 5045.9582 235.1969 -113194.8348 1101.7291 2.4984 0.0000 35059.4341 -53321.8192 307.1690 -88381.2533 -53130.5863 307.4943 -12438.3993 -179.0796 455219.2581 7.9923 3.3180 SMD 2806900 -23.2715 -3.86273 -23.3088 0 -0 42.9223 PRESSURE: 2806900 -11779.4 226.895 137.498 226.895 -11925.3 158.921 113.738 142.644 -13854.8 GPRESSURE: 2806900 189.627 -87.7805 81.252 -40.6453 422.072 23.4628 21.3436 -42.9992 -1542.87 PRESSAVG: 2806900 791.851 1.54045 71.1884 1.54046 685.139 93.114 42.2905 75.2863 -1333.69 GPRESSAVG: 2806900 785.298 -11.2408 62.0276 11.9837 682.439 85.4586 56.3598 66.3129 -1325.84 ENERGY: 2806900 6364.6595 12181.8097 5044.8776 229.2412 -113409.7977 990.7067 2.0709 0.0000 35220.8132 -53375.6189 308.5829 -88596.4321 -53192.0253 307.6449 -12519.8601 -310.3890 455257.6832 47.7680 47.2985 SMD 2807000 -22.98 -4.14244 -23.3334 0 -0 44.5604 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2807000 -11115 -226.649 180.891 -226.649 -11756.8 -227.755 176.782 -238.995 -13875.9 GPRESSURE: 2807000 874.464 -94.8816 237.988 -264.061 280.857 -145.798 253.145 -65.804 -1582.22 PRESSAVG: 2807000 829.619 -16.5681 33.1231 -16.5681 506.652 92.1469 19.9521 78.6246 -1321.17 GPRESSAVG: 2807000 843.608 -7.41373 36.7981 -15.7532 501.367 91.3107 16.517 80.9644 -1323.52 TIMING: 2807000 CPU: 65299.4, 0.0232199/step Wall: 65299.4, 0.0232199/step, 20.5947 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2807000 6390.5334 12134.2884 5045.8408 259.7574 -113365.3925 1149.4707 0.7841 0.0000 35016.4113 -53368.3065 306.7920 -88384.7178 -53183.5087 307.5978 -12249.2100 -142.3007 454674.6570 5.0340 7.1531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2807000 WRITING COORDINATES TO DCD FILE AT STEP 2807000 WRITING COORDINATES TO RESTART FILE AT STEP 2807000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2807000 FINISHED WRITING RESTART VELOCITIES SMD 2807100 -23.3628 -4.58292 -23.336 0 -0 44.6718 PRESSURE: 2807100 -10487.8 0.526408 -12.4557 0.526408 -11283.4 -171.141 -25.4263 -176.77 -13207.6 GPRESSURE: 2807100 1397.64 143.313 77.5473 -121.881 814.751 14.8204 210.202 -36.9073 -760.388 PRESSAVG: 2807100 779.107 -75.2583 9.5944 -75.2583 490.183 6.16498 -0.0380558 -1.1032 -1279.04 GPRESSAVG: 2807100 775.13 -74.6738 6.3534 -84.0609 492.583 9.84046 -8.96314 -3.86535 -1266.98 ENERGY: 2807100 6376.8053 12244.8493 4951.5087 260.9637 -113565.4673 1437.4558 0.8951 0.0000 35037.9798 -53255.0096 306.9810 -88292.9894 -53071.8412 308.3330 -11659.6135 484.0011 453669.4192 -3.2500 0.2457 SMD 2807200 -23.5386 -4.12367 -23.637 0 -0 65.5153 PRESSURE: 2807200 -12103.3 -32.9378 -310.92 -32.9378 -11890.7 58.7376 -317.185 48.0551 -13861.1 GPRESSURE: 2807200 10.512 50.1711 -175.626 108.028 52.1977 5.32029 15.9511 90.4311 -1785.3 PRESSAVG: 2807200 789.416 -41.5862 -75.6341 -41.5862 542.291 44.4766 -84.2404 36.5126 -1349.48 GPRESSAVG: 2807200 792.188 -46.5587 -83.2454 -25.5827 543.908 46.9097 -75.0476 36.9443 -1347 ENERGY: 2807200 6302.2312 12137.9172 5063.6861 250.2804 -113113.2544 965.3238 0.8740 0.0000 35104.5746 -53288.3672 307.5644 -88392.9418 -53094.3269 307.9984 -12618.3641 -574.1974 455456.0156 -5.9245 -3.6355 SMD 2807300 -23.5455 -4.04642 -23.6346 0 -0 65.2808 PRESSURE: 2807300 -11334.2 -309.256 -256.456 -309.256 -11343.1 -229.592 -258.902 -229.517 -13411.3 GPRESSURE: 2807300 978.489 -58.4551 107.197 -173.423 762.329 -78.9827 -115.467 -247.294 -1016.87 PRESSAVG: 2807300 703.657 95.8458 -129.992 95.8458 513.438 70.3984 -133.431 61.9322 -1151.48 GPRESSAVG: 2807300 706.279 98.3839 -112.685 89.1229 508.584 69.1805 -138.566 60.0965 -1163.73 ENERGY: 2807300 6285.1827 12216.1918 5002.1869 247.7053 -113436.8032 1301.2581 0.5389 0.0000 35187.6235 -53196.1161 308.2921 -88383.7396 -53009.1525 307.9611 -12029.5552 241.3175 454542.1625 21.8721 17.0429 SMD 2807400 -23.6836 -4.21423 -23.6208 0 -0 64.2546 PRESSURE: 2807400 -11314.8 -167.403 -125.124 -167.403 -10896.9 104.706 -126.98 104.263 -13103.7 GPRESSURE: 2807400 1197.86 31.0875 -338.541 -98.6811 995.418 292.127 -124.626 -10.8967 -861.525 PRESSAVG: 2807400 721.847 95.8204 -10.333 95.8204 498.782 73.9611 -13.1789 72.8083 -1172.81 GPRESSAVG: 2807400 725.765 93.7742 -10.7133 95.5876 501.137 79.6507 -14.1372 64.9364 -1170.63 ENERGY: 2807400 6243.3259 12148.7948 5086.6204 265.4129 -113172.2659 1212.1801 0.8768 0.0000 35092.1536 -53122.9013 307.4556 -88215.0549 -52937.5119 308.6325 -11771.7885 443.9186 454023.2379 15.9384 18.7568 SMD 2807500 -23.5169 -4.01823 -23.3845 0 -0 47.7674 PRESSURE: 2807500 -12122.7 98.0605 100.764 98.0605 -11882.3 -328.426 95.9643 -327.62 -13621 GPRESSURE: 2807500 543.471 62.438 -187.034 239.962 418.222 -340.356 8.70399 -155.301 -1292.32 PRESSAVG: 2807500 652.347 2.1516 20.0722 2.1516 552.643 84.1665 17.525 89.5141 -1175.25 GPRESSAVG: 2807500 650.346 -0.295164 8.76541 -11.431 548.556 74.3132 13.4849 97.9459 -1175.61 ENERGY: 2807500 6446.8862 12052.1259 5010.7099 241.9981 -113525.0851 1332.3664 1.2644 0.0000 35244.0420 -53195.6922 308.7864 -88439.7342 -53009.9170 308.9037 -12542.0208 -110.2086 452889.0575 9.9135 7.7631 SMD 2807600 -23.4575 -4.10044 -23.6827 0 -0 68.4183 PRESSURE: 2807600 -11648.5 -144.496 154.564 -144.496 -11832.3 -6.41451 136.948 -9.13322 -13005.2 GPRESSURE: 2807600 926.136 -64.3255 -30.6528 11.5658 816.707 -216.192 41.8511 -161.709 -698.062 PRESSAVG: 2807600 769.488 -19.1339 35.7275 -19.1339 484.909 95.6559 25.147 92.468 -1174.37 GPRESSAVG: 2807600 765.405 -8.10108 34.2493 -12.1905 490.509 95.1563 30.6985 99.7225 -1172.16 ENERGY: 2807600 6377.9022 12309.4915 4972.1925 269.9569 -113181.7543 1064.5141 1.2639 0.0000 34952.3544 -53234.0788 306.2308 -88186.4332 -53051.3461 308.4124 -12162.0080 348.2605 453192.3569 26.6750 27.9177 SMD 2807700 -23.5808 -4.41583 -23.6683 0 -0 67.3481 PRESSURE: 2807700 -11824.6 34.3966 322.994 34.3966 -11946.3 -4.86141 313.452 -9.80465 -13635.1 GPRESSURE: 2807700 646.632 -39.2447 364.995 93.3789 338.624 -124.427 335.816 -139.116 -1277.16 PRESSAVG: 2807700 679.571 -32.5695 174.885 -32.5695 506.101 9.96309 159.843 2.89679 -1127.67 GPRESSAVG: 2807700 688.295 -51.9511 176.559 -31.6857 504.07 15.7535 162.841 -5.20966 -1127.12 ENERGY: 2807700 6350.2593 12279.5731 5012.0882 236.2604 -113329.8338 1085.5948 0.7629 0.0000 35128.5429 -53236.7522 307.7744 -88365.2951 -53045.2312 308.1075 -12468.6839 -97.3030 454120.4640 19.3354 21.7488 SMD 2807800 -23.7905 -4.61605 -23.8649 0 -0 80.9391 PRESSURE: 2807800 -11816.7 -306.036 -132.233 -306.036 -11983.8 216.705 -143.734 202.689 -13735.9 GPRESSURE: 2807800 541.502 -345.377 76.8335 -228.278 134.994 99.727 -142.633 52.2784 -1568.95 PRESSAVG: 2807800 754.769 -52.3401 112.18 -52.3401 407.592 -41.6751 105.173 -53.3665 -1242.45 GPRESSAVG: 2807800 739.598 -54.2217 125.214 -53.8627 402.559 -46.2449 100.581 -42.594 -1239.1 ENERGY: 2807800 6335.8099 12366.8921 5070.9346 271.1599 -113056.4862 935.1184 1.0006 0.0000 34885.0770 -53190.4936 305.6413 -88075.5707 -53010.2463 308.3824 -12512.1337 -297.4860 455890.0580 -26.6952 -32.3155 SMD 2807900 -23.3009 -4.89481 -24.3309 0 -0 113.242 PRESSURE: 2807900 -11390.7 168.259 72.6749 168.259 -11836.4 -350.969 75.7958 -360.484 -12974.4 GPRESSURE: 2807900 881.927 -148.091 37.3708 -120.576 400.002 -50.3422 48.8368 -110.144 -893.857 PRESSAVG: 2807900 673.26 -13.3259 114.25 -13.3259 451.931 -29.1163 110.212 -39.4425 -1087.59 GPRESSAVG: 2807900 676.06 -3.78948 106.212 -4.97193 450.862 -22.0086 111.159 -58.2134 -1096.11 ENERGY: 2807900 6314.1844 12288.3321 4988.1547 252.5193 -113464.4391 1346.5192 0.6146 0.0000 35172.3206 -53101.7942 308.1580 -88274.1149 -52915.9651 308.1681 -12067.1784 129.3575 455690.0219 12.5345 10.2716 SMD 2808000 -23.6308 -4.58572 -24.0372 0 -0 92.7678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2808000 -12047.4 241.009 246.501 241.009 -12021.3 -224.13 244.795 -228.741 -13810 GPRESSURE: 2808000 439.52 -38.8879 173.703 -115.54 104.367 13.3026 218.051 1.41601 -1838.1 PRESSAVG: 2808000 628.15 -10.001 149.127 -10.001 462.919 -13.8958 149.357 -18.4053 -1139.35 GPRESSAVG: 2808000 634.407 -7.19645 153.071 -14.8291 455.869 -14.4308 147.789 -9.9388 -1144.13 TIMING: 2808000 CPU: 65322.4, 0.0230672/step Wall: 65322.4, 0.0230672/step, 20.453 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2808000 6338.6560 12361.5647 4981.0491 241.4861 -113337.7264 1067.3375 0.1903 0.0000 35255.0501 -53092.3926 308.8828 -88347.4427 -52903.1489 308.4850 -12626.2230 -431.4036 456754.5446 -16.0924 -17.9520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2808000 WRITING COORDINATES TO DCD FILE AT STEP 2808000 WRITING COORDINATES TO RESTART FILE AT STEP 2808000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2808000 FINISHED WRITING RESTART VELOCITIES SMD 2808100 -23.5211 -4.43716 -24.2399 0 -0 106.78 PRESSURE: 2808100 -11195.7 254.587 239.185 254.587 -11691.4 -41.5869 223.826 -49.5183 -12913.2 GPRESSURE: 2808100 919.709 158.823 178.923 87.0953 226.295 -80.1179 147.418 63.203 -1021.18 PRESSAVG: 2808100 737.933 24.7073 201.778 24.7073 472.637 71.6024 193.632 70.1897 -1228.16 GPRESSAVG: 2808100 726.566 22.2623 201.062 28.9204 474.109 64.7916 190.63 75.7548 -1222.96 ENERGY: 2808100 6259.9643 12239.5534 5026.9927 247.8805 -113362.2892 1345.6874 0.5929 0.0000 35128.4367 -53113.1812 307.7735 -88241.6179 -52925.9795 308.1874 -11933.4061 41.6074 456252.1771 -5.8633 -7.4290 SMD 2808200 -23.9324 -4.46698 -23.9662 0 -0 87.6967 PRESSURE: 2808200 -11576.4 -64.8903 265.635 -64.8903 -11358.4 176.999 238.05 171.106 -12820.8 GPRESSURE: 2808200 657.423 -45.9186 41.5058 -40.0184 488.933 2.9556 54.068 120.802 -1133.36 PRESSAVG: 2808200 701.365 -75.225 194.284 -75.225 348.369 47.6243 174.139 38.065 -1092.79 GPRESSAVG: 2808200 708.373 -72.3794 183.011 -73.0855 350.738 52.4941 183.25 29.0079 -1092.06 ENERGY: 2808200 6309.3580 12275.5693 5029.7054 260.1901 -113491.3293 1265.2774 1.6895 0.0000 35215.2491 -53134.2906 308.5341 -88349.5397 -52948.0031 308.5043 -11918.5316 4.3327 456242.4495 -14.3522 -10.9817 LDB: ============= START OF LOAD BALANCING ============== 65371.5 LDB: ============== END OF LOAD BALANCING =============== 65371.5 SMD 2808300 -23.6504 -4.35489 -23.8579 0 -0 80.1019 PRESSURE: 2808300 -11537.3 231.696 -138.787 231.696 -11817.9 202.998 -165.413 203.611 -12871.5 GPRESSURE: 2808300 674.386 93.5564 -223.987 -13.8365 478.508 202.128 -344.345 94.0317 -959.901 PRESSAVG: 2808300 676.079 17.7789 63.1225 17.7789 391.389 106.788 32.3117 103.2 -1076.88 GPRESSAVG: 2808300 684.478 8.45421 74.1582 14.6301 405.583 103.405 23.8845 103.605 -1078.98 ENERGY: 2808300 6406.2174 12263.6300 4995.9622 229.3746 -113502.4043 1326.5715 1.2568 0.0000 35095.9049 -53183.4870 307.4885 -88279.3919 -52999.5571 308.8284 -12075.5666 64.3313 455708.4466 -3.1364 3.6940 LDB: ============= START OF LOAD BALANCING ============== 65373.8 LDB: TIME 65373.8 LOAD: AVG 1.54851 MAX 1.59098 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26464 LDB: TIME 65373.8 LOAD: AVG 1.54851 MAX 1.59098 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26464 LDB: ============== END OF LOAD BALANCING =============== 65373.8 SMD 2808400 -23.4357 -4.51714 -23.9786 0 -0 88.4217 PRESSURE: 2808400 -11374.6 -35.8157 326.242 -35.8157 -11564.4 -25.3752 299.047 -27.1676 -12555.3 GPRESSURE: 2808400 836.033 -149.131 179.793 -118.693 675.943 -134.293 63.0954 -52.4956 -621.04 PRESSAVG: 2808400 522.236 46.4444 157.247 46.4444 456.844 249.213 133.132 247.778 -911.936 GPRESSAVG: 2808400 517.519 57.1339 146.201 45.1676 457.793 251.242 142.19 238.28 -905.461 ENERGY: 2808400 6455.0932 12287.5144 4982.4719 232.0658 -113428.5434 1070.0351 1.5388 0.0000 35211.8322 -53187.9921 308.5042 -88399.8242 -53003.0262 308.5715 -11831.4193 296.9786 455808.6865 22.3814 23.2838 SMD 2808500 -23.6043 -5.05687 -24.1615 0 -0 101.058 PRESSURE: 2808500 -11982.2 92.5706 219.347 92.5706 -11742.7 593.645 201.946 594.127 -12752.9 GPRESSURE: 2808500 520.433 168.392 149.094 61.4123 538.424 313.956 133.125 141.572 -894.562 PRESSAVG: 2808500 531.91 56.2402 101.368 56.2402 507.671 74.2549 79.2537 72.3198 -990.964 GPRESSAVG: 2808500 535.358 51.4688 107.703 66.1228 507.303 66.4487 73.036 83.6221 -995.63 ENERGY: 2808500 6338.8425 12307.8986 4997.6153 224.9644 -113312.6577 1107.6666 0.8200 0.0000 35058.9116 -53275.9385 307.1644 -88334.8501 -53095.3181 308.9417 -12159.2425 54.7653 455424.2280 16.2055 15.6769 SMD 2808600 -23.5776 -5.0247 -24.0683 0 -0 94.5138 PRESSURE: 2808600 -12123.8 392.925 244.45 392.925 -12112.3 342.816 233.737 335.504 -13212.8 GPRESSURE: 2808600 462.982 261.258 175.526 197.351 672.738 104.353 146.748 216.214 -1215.52 PRESSAVG: 2808600 592.114 126.846 114.559 126.846 492.04 198.381 97.3957 193.054 -1059.47 GPRESSAVG: 2808600 592.165 133.96 110.762 110.494 484.431 202.812 82.0542 182.886 -1051.5 ENERGY: 2808600 6382.0981 12405.4445 4995.3169 251.5625 -113310.3814 1037.0210 0.9852 0.0000 34975.2177 -53262.7355 306.4311 -88237.9533 -53086.1551 308.7824 -12482.9686 -26.5988 455801.5121 8.2289 8.3646 SMD 2808700 -23.2969 -5.12182 -23.864 0 -0 80.248 PRESSURE: 2808700 -11872.5 359.783 89.1584 359.783 -12546.6 503.184 76.5168 494.075 -13002.8 GPRESSURE: 2808700 506.97 210.732 128.106 293.96 -3.62008 157.712 129.385 276.266 -1222.94 PRESSAVG: 2808700 583.686 63.097 123.012 63.097 436.84 190.137 113.342 183.775 -1086.55 GPRESSAVG: 2808700 575.362 46.4952 128.689 69.4556 430.123 190.964 129.909 194.048 -1095.41 ENERGY: 2808700 6338.7055 12286.1543 5017.1702 235.9275 -113530.6022 1152.2115 0.8425 0.0000 35242.2153 -53257.3754 308.7704 -88499.5907 -53072.4229 308.6537 -12473.9427 -239.8623 454935.9647 -22.0093 -29.9740 SMD 2808800 -23.2532 -4.95213 -23.4984 0 -0 54.7782 PRESSURE: 2808800 -11286.6 -305.512 514.347 -305.512 -11914.9 -142.28 495.296 -161.908 -13131.6 GPRESSURE: 2808800 1222.91 -272.427 348.955 -284.932 382.455 -100.261 193.254 -261.727 -907.047 PRESSAVG: 2808800 636.724 26.4158 113.528 26.4158 462.974 209.856 96.9067 196.223 -1097.97 GPRESSAVG: 2808800 633.438 43.2912 120.725 26.3072 462.222 211.581 99.478 195.516 -1109.27 ENERGY: 2808800 6303.1097 12235.8027 5006.7019 247.1249 -113778.8598 1366.6866 1.5512 0.0000 35315.4209 -53302.4618 309.4118 -88617.8828 -53109.8356 309.0088 -12111.0261 232.7730 454821.6259 0.5754 -4.5373 SMD 2808900 -23.1315 -5.26045 -23.4688 0 -0 52.6497 PRESSURE: 2808900 -11814.8 35.586 1121.4 35.586 -11678.3 183.7 1106.69 170.534 -13674.3 GPRESSURE: 2808900 596.545 123.745 815.362 60.0371 382.45 217.353 706.271 201.313 -1433.65 PRESSAVG: 2808900 808.652 -80.2469 223.673 -80.2469 453.056 62.9068 207.834 47.1226 -1195.92 GPRESSAVG: 2808900 811.76 -84.6881 212.529 -70.1729 459.658 61.029 203.952 51.0249 -1185.18 ENERGY: 2808900 6466.8878 12259.3787 5061.4653 257.3877 -113389.7783 1018.8125 0.7273 0.0000 35113.0144 -53212.1045 307.6384 -88325.1190 -53036.0747 309.5607 -12389.1414 -151.5532 455338.2003 21.9288 28.7448 SMD 2809000 -23.1531 -5.28059 -23.4499 0 -0 51.2683 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2809000 -11379.6 -102.61 709.697 -102.61 -11629.9 496.821 686.626 487.732 -13643.3 GPRESSURE: 2809000 799.247 25.9872 584.876 116.86 462.064 337.832 454.781 319.434 -1408.81 PRESSAVG: 2809000 688.31 -68.1497 200.172 -68.1497 445.407 185.544 185.404 174.005 -1082.84 GPRESSAVG: 2809000 693.955 -73.9871 197.262 -73.8603 449.034 176.974 188.898 168.914 -1085.23 TIMING: 2809000 CPU: 65345.7, 0.0232176/step Wall: 65345.7, 0.0232176/step, 20.5798 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2809000 6337.0853 12247.6960 5018.2475 254.1433 -113712.7215 1347.6941 1.3578 0.0000 35302.1902 -53204.3074 309.2958 -88506.4976 -53023.4633 308.9743 -12217.5847 -49.1672 454298.4949 16.9602 19.2536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2809000 WRITING COORDINATES TO DCD FILE AT STEP 2809000 WRITING COORDINATES TO RESTART FILE AT STEP 2809000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2809000 FINISHED WRITING RESTART VELOCITIES SMD 2809100 -22.8152 -5.41525 -23.6166 0 -0 62.7831 PRESSURE: 2809100 -11767.4 -183.235 -99.7296 -183.235 -11576.5 0.901488 -127.618 3.26478 -13365.2 GPRESSURE: 2809100 638.509 -13.1168 3.23066 -92.6601 579.708 -54.75 -188.333 41.9709 -1231.44 PRESSAVG: 2809100 848.747 -93.7562 168.779 -93.7562 487.635 195.43 141.409 193.644 -1401.33 GPRESSAVG: 2809100 836.997 -84.8313 170.397 -90.8154 481.037 194.893 138.702 192.908 -1387.65 ENERGY: 2809100 6372.2817 12222.3983 4983.6538 246.6934 -113759.6076 1388.5193 1.6134 0.0000 35396.1665 -53148.2812 310.1192 -88544.4477 -52960.8515 309.5765 -12236.3713 -4.4063 454243.7192 -21.6508 -23.2044 SMD 2809200 -22.8218 -5.57867 -23.162 0 -0 31.1264 PRESSURE: 2809200 -11722.3 -48.6199 226.283 -48.6199 -11798.7 475.686 205.794 482.128 -13583.7 GPRESSURE: 2809200 529.74 9.07957 -60.3703 75.6966 428.416 519.852 30.7647 304.546 -1445.33 PRESSAVG: 2809200 733.679 -47.829 218.453 -47.829 560.675 242.993 197.62 248.129 -1301.31 GPRESSAVG: 2809200 740.536 -64.4161 210.553 -52.2705 568.026 252.558 195.962 241.63 -1312.75 ENERGY: 2809200 6379.5327 12264.1815 4972.2818 242.1700 -113624.2423 1143.5852 1.2920 0.0000 35534.2722 -53086.9269 311.3292 -88621.1991 -52899.8423 309.8726 -12368.2346 -162.3908 454914.5254 -2.3180 -1.3967 SMD 2809300 -22.5819 -5.05837 -23.1417 0 -0 29.6455 PRESSURE: 2809300 -11529.3 -552.172 -109.012 -552.172 -11509.5 280.22 -140.833 291.631 -13036.2 GPRESSURE: 2809300 761.837 -378.058 -61.2503 -100.512 687.635 137.804 -207.915 208.831 -946.252 PRESSAVG: 2809300 801.869 -44.2289 154.184 -44.2289 574.417 165.347 128.511 173.2 -1385.58 GPRESSAVG: 2809300 797.645 -34.8001 170.875 -41.1095 567.337 170.943 129.912 172.672 -1388.23 ENERGY: 2809300 6384.3262 12287.9894 5001.7576 261.9361 -113589.0120 1468.7920 1.6576 0.0000 35200.0338 -52982.5193 308.4008 -88182.5531 -52801.8651 309.4174 -12024.9651 167.7397 455075.5197 -3.0979 -7.7479 SMD 2809400 -22.5976 -5.05361 -23.3523 0 -0 44.2095 PRESSURE: 2809400 -11201.9 -167.471 -271.407 -167.471 -11788.8 480.583 -292.947 484.755 -13296.7 GPRESSURE: 2809400 759.037 -185.646 -178.647 -190.339 503.829 313.412 -223.218 271.932 -1093.57 PRESSAVG: 2809400 739.091 -123.433 103.875 -123.433 600.686 213.33 77.066 222.66 -1324.07 GPRESSAVG: 2809400 736.143 -115.325 104.961 -116.019 605.382 198.237 81.9284 235.136 -1322.96 ENERGY: 2809400 6376.3556 12140.4161 4949.2939 260.3143 -113414.0925 1178.1837 1.0931 0.0000 35461.0423 -53047.3934 310.6876 -88508.4357 -52853.8422 309.6984 -12095.8086 56.4312 455333.3422 5.2352 6.1885 SMD 2809500 -22.8197 -5.15892 -23.0603 0 -0 23.8532 PRESSURE: 2809500 -11659.8 -79.3797 152.047 -79.3797 -11996.7 230.832 143.854 218.903 -13675.1 GPRESSURE: 2809500 412.686 -58.1492 94.3786 -128.271 116.036 291.718 -76.6062 146.142 -1587.54 PRESSAVG: 2809500 896.561 -52.1664 48.6979 -52.1664 433.57 252.698 36.8532 252.26 -1206.63 GPRESSAVG: 2809500 904.181 -60.9804 43.8731 -67.9586 436.951 260.676 29.432 240.404 -1205.31 ENERGY: 2809500 6426.0532 12309.4765 5008.4008 261.2853 -113313.5480 1085.7891 1.0436 0.0000 35157.7321 -53063.7674 308.0302 -88221.4995 -52875.5948 309.7895 -12443.8852 -352.9399 455728.7913 41.1677 45.2740 SMD 2809600 -22.6819 -5.07477 -23.5765 0 -0 59.6487 PRESSURE: 2809600 -11420.6 -14.604 457.565 -14.604 -11580.3 226.294 449.294 216.695 -13607 GPRESSURE: 2809600 727.322 35.3433 388.908 -68.0889 691.625 126.613 310.914 157.91 -1130.49 PRESSAVG: 2809600 750.892 -57.6526 34.398 -57.6526 493.212 203.995 26.6824 193.486 -1249.66 GPRESSAVG: 2809600 759.926 -56.9938 24.7106 -49.9037 484.981 200.529 33.782 201.069 -1252.18 ENERGY: 2809600 6440.8357 12305.6662 4978.0118 264.4715 -113477.6922 1280.0514 1.5197 0.0000 35302.4158 -52904.7201 309.2978 -88207.1359 -52717.2218 309.3260 -12202.6537 96.1510 455240.4275 -1.8534 -2.4253 SMD 2809700 -23.031 -5.12091 -23.6818 0 -0 66.8975 PRESSURE: 2809700 -10822.6 -263.936 137.548 -263.936 -12071.9 514.005 122.584 512.979 -13470.9 GPRESSURE: 2809700 1025.91 -210.674 101.941 -186.468 193.338 440.525 -68.7248 291.77 -1251.46 PRESSAVG: 2809700 822.251 -70.1519 7.86576 -70.1519 453.015 249.276 -4.53691 242.199 -1284.7 GPRESSAVG: 2809700 811.226 -68.4273 11.9445 -70.5418 451.482 249.694 -5.3197 244.673 -1284.27 ENERGY: 2809700 6468.7290 12304.2789 5001.8587 252.5479 -113123.7701 953.7813 1.9066 0.0000 35176.0179 -52964.6498 308.1904 -88140.6677 -52780.4037 309.0957 -12121.7973 -10.7370 456384.9847 -3.1440 -7.1876 SMD 2809800 -23.4398 -5.1561 -23.7833 0 -0 73.8765 PRESSURE: 2809800 -11369.9 367.407 39.1895 367.407 -11360 449.502 27.4083 451.673 -13285.9 GPRESSURE: 2809800 793.448 296.851 -84.5495 321.466 684.921 101.601 -77.194 282.332 -1111.08 PRESSAVG: 2809800 822.299 -29.573 134.076 -29.573 473.64 268.757 124.151 270.03 -1290.55 GPRESSAVG: 2809800 832.305 -19.5555 135.799 -35.1798 474.507 271.874 123.055 266.846 -1286.54 ENERGY: 2809800 6446.5072 12124.2060 5043.4199 266.0685 -113509.0557 1337.2989 0.6102 0.0000 35259.5690 -53031.3760 308.9224 -88290.9450 -52841.0972 309.6602 -12005.2794 122.4286 454447.2251 1.7968 6.7585 SMD 2809900 -23.4875 -5.01103 -23.5762 0 -0 59.4216 PRESSURE: 2809900 -11546.6 244.861 190.729 244.861 -11492.3 278.017 172.263 279.057 -12912.8 GPRESSURE: 2809900 774.57 -35.192 37.9891 61.1852 638.832 236.067 184.683 74.7481 -1151.17 PRESSAVG: 2809900 817.328 -31.5202 70.2769 -31.5202 409.999 222.405 57.6196 226.062 -1246.84 GPRESSAVG: 2809900 816.217 -43.3254 71.709 -21.384 407.639 213.25 60.0212 220.904 -1248.44 ENERGY: 2809900 6337.4954 12278.0540 5007.9833 250.1603 -113361.3828 1271.2875 1.1407 0.0000 35168.5467 -53046.7149 308.1249 -88215.2616 -52853.4710 309.2993 -11983.9220 87.4104 454980.8369 -6.5031 -8.1933 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2810000 -23.7267 -5.17086 -23.789 0 -0 74.136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2810000 -11443.2 -89.7123 292.979 -89.7123 -12061.2 -22.3228 278.998 -24.0028 -13818 GPRESSURE: 2810000 952.547 -68.9006 187.86 -174.998 260.336 -34.5374 189.202 104.939 -1704.12 PRESSAVG: 2810000 792.194 -39.2765 171.701 -39.2765 391.623 148.774 155.203 146.126 -1140.77 GPRESSAVG: 2810000 786.578 -40.0432 171.889 -46.1952 399.825 160.456 155.095 151.814 -1139.79 TIMING: 2810000 CPU: 65368.8, 0.0230994/step Wall: 65368.8, 0.0230994/step, 20.4686 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810000 6439.8040 12294.6607 5012.3657 252.6391 -113403.7094 1184.0658 0.7546 0.0000 35267.6752 -52951.7443 308.9934 -88219.4195 -52767.1199 308.4319 -12440.7715 -163.7461 455341.0240 14.3494 15.5392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2810000 WRITING COORDINATES TO DCD FILE AT STEP 2810000 WRITING COORDINATES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART VELOCITIES SMD 2810100 -23.2779 -5.30324 -23.7852 0 -0 73.7995 PRESSURE: 2810100 -11776.8 -169.556 197.864 -169.556 -11812.8 201.829 192.877 200.627 -13286.7 GPRESSURE: 2810100 550.821 -112.067 166.224 -209.512 422.618 130.633 107.17 76.3362 -1289.29 PRESSAVG: 2810100 653.641 -101.579 212.148 -101.579 484.839 201.45 202.416 198.526 -1105.47 GPRESSAVG: 2810100 657.108 -97.9782 215.305 -97.0556 491.725 200.759 199.062 197.14 -1107.66 ENERGY: 2810100 6438.3433 12231.4973 4986.4418 248.5242 -113278.2273 1212.7205 1.7712 0.0000 35130.7205 -53028.2084 307.7935 -88158.9289 -52847.8976 309.1103 -12292.0932 -105.2838 456024.4956 11.0048 13.7233 SMD 2810200 -22.6424 -5.06014 -23.4293 0 -0 49.0063 PRESSURE: 2810200 -11678.3 -178.742 502.316 -178.742 -11820.1 332.869 507.655 324.717 -13362.9 GPRESSURE: 2810200 995.969 -106.628 414.374 -135.247 584.364 141.743 398.052 142.392 -978.979 PRESSAVG: 2810200 676.004 -196.213 185.13 -196.213 471.719 91.3382 184.346 89.0366 -1167.28 GPRESSAVG: 2810200 663.628 -194.505 193.251 -193.581 469.9 83.2754 183.236 82.3459 -1162.35 ENERGY: 2810200 6441.7327 12330.4048 5039.5079 235.3106 -113473.0683 1348.5809 1.4561 0.0000 35057.0671 -53019.0084 307.1482 -88076.0754 -52837.7911 309.5716 -12287.0955 200.4512 455635.1933 -6.5173 -9.6062 SMD 2810300 -22.3961 -4.86354 -23.3383 0 -0 42.6137 PRESSURE: 2810300 -11856 -97.9519 249.918 -97.9519 -11963.4 -293.431 242.738 -309.549 -13767.5 GPRESSURE: 2810300 608.29 -190.381 -30.959 -36.1768 533.384 -245.902 271.037 -225.11 -1481.84 PRESSAVG: 2810300 719.76 -64.8824 130.629 -64.8824 508.087 43.4839 127.384 30.2489 -1217.86 GPRESSAVG: 2810300 725.306 -66.2002 118.955 -68.5362 506.381 44.4851 131.644 40.335 -1221.12 ENERGY: 2810300 6475.9695 12474.1812 4948.5827 258.7940 -113591.8163 1195.0404 1.8547 0.0000 35275.0331 -52962.3608 309.0579 -88237.3939 -52777.1532 309.2881 -12528.9558 -113.3872 455287.7403 3.3285 3.5216 SMD 2810400 -22.4069 -4.7059 -23.5134 0 -0 54.7099 PRESSURE: 2810400 -11378.5 -114.347 -300.405 -114.347 -11978.8 136.022 -312.19 123.924 -13464.3 GPRESSURE: 2810400 713.123 -224.987 -216.533 -149.336 442.968 51.2573 -185.304 120.605 -1506.45 PRESSAVG: 2810400 669.287 -80.5671 79.1765 -80.5671 427.533 42.7409 68.9161 27.8109 -1165.03 GPRESSAVG: 2810400 662.405 -87.5929 88.2058 -84.8705 433.245 37.5801 59.1885 43.0852 -1164.95 ENERGY: 2810400 6443.0273 12112.7569 5016.3771 252.4393 -113221.5790 1093.0186 1.5342 0.0000 35399.3101 -52903.1156 310.1467 -88302.4257 -52718.8046 309.8113 -12273.8506 -116.7866 456855.4382 -22.7362 -23.0996 SMD 2810500 -22.456 -4.76667 -23.3946 0 -0 46.3868 PRESSURE: 2810500 -11836.6 -53.2362 94.4777 -53.2362 -12529.5 462.835 87.9401 456.444 -13449.6 GPRESSURE: 2810500 486.845 -91.2323 143.256 7.25586 94.2287 323.031 47.5461 307.973 -1454.2 PRESSAVG: 2810500 678.166 -88.3455 62.2405 -88.3455 386.858 195.187 50.5992 188.303 -1052.95 GPRESSAVG: 2810500 684.498 -87.7848 49.794 -89.405 371.984 201.595 50.798 167.08 -1057.22 ENERGY: 2810500 6548.3247 12303.9863 5032.8969 252.1103 -113459.2750 1277.1905 0.5257 0.0000 35138.5212 -52905.7195 307.8619 -88044.2407 -52732.2768 309.6035 -12605.2285 -291.0422 456390.2168 4.0232 -0.2445 SMD 2810600 -22.4102 -4.68856 -23.3883 0 -0 45.8736 PRESSURE: 2810600 -12097.1 -86.6067 137.374 -86.6067 -12387 191.788 131.98 193.579 -13729.1 GPRESSURE: 2810600 -31.9907 -219.083 69.9822 -86.9297 59.7719 -71.4379 -133.325 113.58 -1748.59 PRESSAVG: 2810600 665.142 -127.381 128.535 -127.381 501.448 47.6609 121.732 46.2158 -1168.56 GPRESSAVG: 2810600 658.096 -124.988 124.328 -121.087 504.064 49.3054 124.975 43.4282 -1169.78 ENERGY: 2810600 6496.5346 12331.9506 4989.4204 228.5583 -113149.3154 1070.3037 0.2188 0.0000 35115.2793 -52917.0497 307.6582 -88032.3290 -52728.8700 309.4951 -12737.7118 -573.6039 456923.9852 -0.6568 -2.5408 SMD 2810700 -22.5295 -4.55367 -23.4162 0 -0 47.744 PRESSURE: 2810700 -11148.6 -86.6486 405.838 -86.6486 -11322.2 62.2022 395.558 55.9282 -12376.2 GPRESSURE: 2810700 792.078 -96.4145 314.354 -312.578 847.308 -135.765 243.69 -48.7769 -539.014 PRESSAVG: 2810700 556.88 -96.4889 65.8792 -96.4889 428.02 160.029 59.4892 155.136 -1021.94 GPRESSAVG: 2810700 565.39 -104.854 75.465 -97.7718 427.84 167.679 70.6537 151.334 -1022.17 ENERGY: 2810700 6350.3096 12261.0568 5009.4612 235.4854 -113607.3603 1325.8223 0.2784 0.0000 35486.1968 -52938.7499 310.9080 -88424.9467 -52751.1075 310.1362 -11615.6798 366.7904 455693.4782 -12.3458 -9.6468 SMD 2810800 -22.7707 -4.83419 -23.3214 0 -0 41.0893 PRESSURE: 2810800 -11761 -362.158 89.8887 -362.158 -11759.6 1.36311 90.5816 4.04881 -13437.7 GPRESSURE: 2810800 97.49 -179.119 37.8072 -28.003 190.981 18.6118 -30.2532 -7.98342 -1383.47 PRESSAVG: 2810800 723.65 -96.6358 169.888 -96.6358 442.638 261.243 166.152 258.319 -1217.7 GPRESSAVG: 2810800 721.951 -90.551 171.881 -95.6886 437.982 255.488 157.291 270.4 -1215.98 ENERGY: 2810800 6556.2508 12221.4576 5003.8000 267.8617 -113275.0114 1058.1012 0.0877 0.0000 35242.9621 -52924.4903 308.7769 -88167.4524 -52743.0553 309.6352 -12319.4231 -365.0010 455949.5587 -17.1388 -18.6819 SMD 2810900 -22.9415 -4.96265 -23.1635 0 -0 30.0485 PRESSURE: 2810900 -11392.4 -190.571 140.556 -190.571 -11943.9 -27.4596 120.563 -20.1649 -13257 GPRESSURE: 2810900 873.149 -97.9288 111.444 -142.944 446.915 -222.113 180.754 -74.7154 -1241.34 PRESSAVG: 2810900 678.059 -157.181 33.3699 -157.181 601.661 119.159 23.104 125.191 -1281.81 GPRESSAVG: 2810900 681.351 -144.758 32.0238 -166.641 605.281 124.879 26.5737 126.13 -1274.08 ENERGY: 2810900 6438.0367 12368.4205 4993.3065 226.4150 -113249.7169 1029.9337 0.7713 0.0000 35198.0248 -52994.8085 308.3832 -88192.8334 -52803.9848 309.7436 -12197.7577 26.2428 454272.3324 -0.6971 4.1827 SMD 2811000 -22.808 -4.79552 -23.1334 0 -0 27.8898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2811000 -11382.9 57.2695 99.4222 57.2695 -11844.4 294.924 80.4281 303.363 -13062 GPRESSURE: 2811000 917.339 -235.443 187.684 -124.688 707.046 239.908 61.2997 40.8585 -1097.54 PRESSAVG: 2811000 748.178 -57.5438 63.0157 -57.5438 526.321 187.539 42.084 192.634 -1211.54 GPRESSAVG: 2811000 745.62 -62.4677 71.1403 -56.9325 530.852 183.736 41.8786 191.255 -1207.49 TIMING: 2811000 CPU: 65391.9, 0.0231495/step Wall: 65391.9, 0.0231495/step, 20.5066 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2811000 6397.7241 12296.2282 4971.8924 252.6947 -113318.6231 1047.1821 0.8473 0.0000 35287.7755 -53064.2789 309.1695 -88352.0544 -52875.1420 309.8996 -12096.4561 175.6153 454250.9218 20.9855 22.9927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2811000 WRITING COORDINATES TO DCD FILE AT STEP 2811000 WRITING COORDINATES TO RESTART FILE AT STEP 2811000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2811000 FINISHED WRITING RESTART VELOCITIES SMD 2811100 -22.429 -4.54996 -22.7943 0 -0 4.25585 PRESSURE: 2811100 -11848.5 436.732 387.433 436.732 -12038.8 416.541 390.673 427.901 -13397.8 GPRESSURE: 2811100 602.524 134.433 441.49 204.172 290.862 324.475 338.293 128.096 -1099.62 PRESSAVG: 2811100 692.472 -101.001 64.9891 -101.001 428.375 116.879 59.4023 125.65 -1169.81 GPRESSAVG: 2811100 690.256 -99.2087 54.8417 -104.478 428.743 106.023 61.8516 130.991 -1170.75 ENERGY: 2811100 6387.2918 12171.9924 4982.8832 260.2655 -113165.2225 1134.5357 0.4949 0.0000 35098.8038 -53128.9552 307.5139 -88227.7590 -52942.4631 309.0477 -12428.3827 -68.7453 455195.1302 -16.3209 -17.2487 SMD 2811200 -22.3639 -4.55133 -22.4087 0 0 -22.6011 PRESSURE: 2811200 -11258.9 263.815 253.814 263.815 -11732.9 -109.438 244.717 -96.8925 -13288.6 GPRESSURE: 2811200 933.349 273.456 280.721 44.8203 662.482 -150.048 229.433 -229.989 -837.689 PRESSAVG: 2811200 697.053 -30.0961 118.752 -30.0961 542.563 173.664 117.897 186.806 -1194.46 GPRESSAVG: 2811200 698.609 -25.7992 127.843 -22.3968 544.71 178.084 107.933 183.353 -1197.44 ENERGY: 2811200 6414.5682 12248.2535 5007.7312 247.0381 -113728.3040 1495.2015 0.6650 0.0000 35173.8098 -53141.0367 308.1710 -88314.8465 -52960.1614 308.6803 -12093.4538 252.7139 454152.9526 15.0518 15.2919 SMD 2811300 -22.5826 -4.76151 -22.6896 0 0 -3.15347 PRESSURE: 2811300 -11665.7 119.86 143.684 119.86 -11642.6 295.314 127.114 299.363 -12855.4 GPRESSURE: 2811300 650.758 -94.8533 193.614 39.9339 610.695 83.648 166.456 276.192 -533.734 PRESSAVG: 2811300 759.094 7.05461 107.149 7.05461 467.607 173.021 94.6265 181.116 -1271.24 GPRESSAVG: 2811300 750.332 8.30088 98.4166 3.83139 460.364 175.956 105.112 171.402 -1272.57 ENERGY: 2811300 6379.8899 12278.1877 4983.9430 259.2072 -113671.7687 1325.2334 0.7292 0.0000 35261.3686 -53183.2098 308.9382 -88444.5783 -52993.9094 308.9397 -12054.5500 242.5729 454248.8366 -14.8476 -20.6257 SMD 2811400 -22.916 -4.65111 -22.9214 0 -0 12.8831 PRESSURE: 2811400 -11613.9 -63.6946 -287.447 -63.6946 -11508.3 247.824 -308.238 248.824 -13541.4 GPRESSURE: 2811400 844.829 -62.7932 -261.229 25.4927 591.912 254.24 -108.026 157.868 -1406.91 PRESSAVG: 2811400 708.625 -22.3863 -14.2703 -22.3863 471.37 102.245 -33.0586 105.67 -1115.24 GPRESSAVG: 2811400 707.111 -33.9921 -8.35769 -10.4034 468.766 101.379 -41.0139 114.914 -1117.94 ENERGY: 2811400 6475.9287 12126.2464 4975.2493 259.6169 -113553.9958 1236.1791 1.3268 0.0000 35312.6221 -53166.8264 309.3872 -88479.4485 -52976.2434 309.2313 -12221.2137 9.9442 455033.7774 21.5866 19.3117 SMD 2811500 -22.9782 -4.9108 -22.7153 0 0 -1.50541 PRESSURE: 2811500 -11111.4 -190.541 134.112 -190.541 -11532.6 435.979 113.85 436.091 -12803.7 GPRESSURE: 2811500 1072.58 213.405 19.0212 5.17056 763.957 305.667 61.6107 464.431 -880.901 PRESSAVG: 2811500 703.365 -53.0547 1.295 -53.0547 469.234 155.362 -17.0242 155.187 -1210.7 GPRESSAVG: 2811500 713.729 -49.4243 1.63714 -62.22 471.448 159.788 -6.2172 149.705 -1216.58 ENERGY: 2811500 6403.7557 12271.0290 5025.4200 254.0138 -113486.1173 1255.4276 1.8347 0.0000 35132.8204 -53141.8161 307.8119 -88274.6365 -52950.6907 309.2201 -11815.9320 318.5461 455328.6154 -12.7009 -10.4666 SMD 2811600 -22.9314 -5.16611 -23.0045 0 -0 18.5146 PRESSURE: 2811600 -12504.2 -254.889 -48.7646 -254.889 -12221.4 340.135 -74.0417 342.044 -13383.4 GPRESSURE: 2811600 -144.199 -125.478 -199.345 101.774 13.7824 352.494 39.2437 349.386 -1326.26 PRESSAVG: 2811600 615.435 5.16736 -25.9838 5.16736 446.604 175.411 -52.2453 176.685 -1126.21 GPRESSAVG: 2811600 610.308 20.8274 -28.362 2.87868 454.706 169.096 -56.8799 181.971 -1127.5 ENERGY: 2811600 6519.3191 12234.7764 5077.5122 245.9978 -113597.4711 1196.1914 2.6924 0.0000 35141.2963 -53179.6856 307.8862 -88320.9819 -52997.6548 308.8694 -12703.0133 -485.5575 455432.4100 -21.3904 -20.8283 SMD 2811700 -22.8265 -5.16257 -22.8071 0 -0 4.73327 PRESSURE: 2811700 -11865.1 -23.7752 -25.3607 -23.7752 -11609.5 235.961 -50.2593 236.319 -12935 GPRESSURE: 2811700 602.493 247.092 -243.886 138.784 584.388 122.573 24.2525 212.404 -1022.19 PRESSAVG: 2811700 718.745 -106.097 100.24 -106.097 578.878 135.914 73.6745 138.837 -1228.29 GPRESSAVG: 2811700 719.477 -119.346 101.549 -103.7 565.516 136.11 70.06 134.377 -1216.54 ENERGY: 2811700 6500.1035 12206.4112 5033.5133 270.1403 -113501.3125 1197.0383 2.3903 0.0000 35066.5787 -53225.1368 307.2316 -88291.7156 -53042.4408 308.9100 -12136.5479 54.8978 454558.9779 23.1117 22.8167 SMD 2811800 -22.8614 -5.26524 -23.1053 0 -0 25.3841 PRESSURE: 2811800 -11327.6 -323.236 403.34 -323.236 -11281.6 -178.536 377.225 -182.287 -13284.7 GPRESSURE: 2811800 681.985 38.9347 92.0354 -104.119 654.465 -139.618 209.663 -244.509 -1392.47 PRESSAVG: 2811800 686.372 -94.9869 20.0876 -94.9869 462.401 42.3674 -0.302022 37.9275 -1174.2 GPRESSAVG: 2811800 691.794 -94.8406 14.0737 -94.7654 466.702 43.9684 -0.735775 30.7243 -1177.27 ENERGY: 2811800 6438.3205 12144.0342 5057.5217 273.9404 -113326.7565 1164.4056 1.9155 0.0000 35012.2176 -53234.4011 306.7553 -88246.6187 -53042.8333 308.5915 -11964.6600 -18.6728 455051.1803 -8.4758 -6.2593 SMD 2811900 -22.971 -4.77883 -22.8247 0 -0 5.81497 PRESSURE: 2811900 -11142.9 -155.682 427.204 -155.682 -11852.7 72.5787 407.693 76.8429 -13021.6 GPRESSURE: 2811900 1042.28 228.793 145.812 4.35019 455.452 -33.4055 258.555 62.1744 -1050.21 PRESSAVG: 2811900 752.667 -74.0629 163.322 -74.0629 503.214 101.888 140.796 101.528 -1363.43 GPRESSAVG: 2811900 753.543 -67.2404 164.944 -74.0834 515.324 100.453 142.417 107.553 -1366.15 ENERGY: 2811900 6467.9949 12073.5261 5039.4940 264.7871 -113368.9965 1267.1926 1.1000 0.0000 35088.2338 -53166.6680 307.4213 -88254.9018 -52981.6536 308.9879 -12005.7389 149.1730 455424.3679 -35.8492 -32.4277 SMD 2812000 -23.0169 -5.40876 -22.9609 0 -0 15.2116 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2812000 -11963.2 -45.3066 101.477 -45.3066 -12152.4 85.4714 76.7398 93.1185 -13593.4 GPRESSURE: 2812000 369.231 5.36787 77.1929 52.5311 278.926 15.9544 160.308 21.473 -1403.76 PRESSAVG: 2812000 755.429 -31.6616 113.364 -31.6616 466.014 37.1727 89.066 43.1629 -1185.53 GPRESSAVG: 2812000 753.906 -32.97 124.596 -37.8149 466.035 47.6006 88.6116 46.3836 -1180.67 TIMING: 2812000 CPU: 65415.2, 0.0232869/step Wall: 65415.2, 0.0232869/step, 20.6219 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2812000 6483.4620 12227.3359 4996.6374 243.9060 -113080.4422 950.3066 1.3099 0.0000 35116.3700 -53061.1145 307.6678 -88177.4845 -52882.5079 308.1009 -12569.6509 -251.8668 456609.2011 11.9715 13.0899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2812000 WRITING COORDINATES TO DCD FILE AT STEP 2812000 WRITING COORDINATES TO RESTART FILE AT STEP 2812000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2812000 FINISHED WRITING RESTART VELOCITIES SMD 2812100 -23.0663 -5.02119 -23.0073 0 -0 18.3665 PRESSURE: 2812100 -12037.5 112.629 283.947 112.629 -11957.5 129.106 263.849 128.754 -13212.7 GPRESSURE: 2812100 236.428 37.5828 225.462 -36.776 567.885 76.7874 202.117 -10.5873 -1190.14 PRESSAVG: 2812100 627.743 -95.135 52.8032 -95.135 492.691 155.122 26.014 158.627 -1012.39 GPRESSAVG: 2812100 625.648 -100.368 45.0571 -92.5718 484.234 153.432 39.0437 152.211 -1014.25 ENERGY: 2812100 6372.9058 12176.2961 4969.9781 258.1376 -113434.6533 1309.3425 0.6558 0.0000 35266.9338 -53080.4037 308.9869 -88347.3375 -52890.0959 309.1318 -12402.5740 -128.6090 456244.6913 36.0132 31.8757 SMD 2812200 -23.3125 -4.94067 -23.3142 0 -0 39.6188 PRESSURE: 2812200 -11441.5 -103.341 61.1192 -103.341 -11807.6 245.952 41.7394 257.474 -13181.1 GPRESSURE: 2812200 1176.65 -263.925 11.8446 -148.379 743.153 195.384 -28.5497 285.903 -992.761 PRESSAVG: 2812200 698.196 -62.4623 -1.60811 -62.4623 472.207 94.1571 -19.3638 101.692 -1133.52 GPRESSAVG: 2812200 701.255 -60.6051 -1.9449 -72.9428 473.895 90.1611 -25.5761 107.095 -1135.86 ENERGY: 2812200 6490.2026 12235.1619 4939.5162 243.9399 -113424.4102 1443.0275 1.4061 0.0000 35038.8938 -53032.2620 306.9890 -88071.1558 -52849.1329 309.4900 -12143.3739 309.0133 457152.2194 12.2935 13.0968 LDB: ============= START OF LOAD BALANCING ============== 65464.2 LDB: ============== END OF LOAD BALANCING =============== 65464.2 SMD 2812300 -23.25 -4.76427 -23.0029 0 -0 17.9163 PRESSURE: 2812300 -11588.7 -116.867 381.546 -116.867 -12034.9 87.3407 361.444 89.7821 -13727.8 GPRESSURE: 2812300 888.926 -226.484 182.121 -194.284 344.974 93.1831 -22.7991 172.575 -1370.11 PRESSAVG: 2812300 691.298 -163.672 28.8388 -163.672 438.718 224.871 9.89843 234.168 -1162.41 GPRESSAVG: 2812300 686.601 -170.809 28.2934 -155.418 430.715 222 12.4138 240.225 -1160.65 ENERGY: 2812300 6412.9730 12185.9004 4952.0065 265.8966 -113203.8834 1196.4293 0.8242 0.0000 35155.4430 -53034.4104 308.0101 -88189.8534 -52849.2619 308.9937 -12450.4537 -45.4040 458036.7799 -10.7967 -14.4451 LDB: ============= START OF LOAD BALANCING ============== 65466.5 LDB: TIME 65466.5 LOAD: AVG 1.55222 MAX 1.60676 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26865 LDB: TIME 65466.5 LOAD: AVG 1.55222 MAX 1.60676 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26865 LDB: ============== END OF LOAD BALANCING =============== 65466.5 SMD 2812400 -22.8963 -5.23602 -23.3932 0 -0 44.9639 PRESSURE: 2812400 -11497.3 172.269 76.9296 172.269 -12038.6 535.537 59.964 525.898 -13062.7 GPRESSURE: 2812400 581.58 94.4384 24.5846 69.1248 107.505 427.048 -175.162 351.085 -949.787 PRESSAVG: 2812400 669.599 -168.799 21.242 -168.799 492.52 67.1889 2.08159 63.6774 -1102.67 GPRESSAVG: 2812400 668.557 -168.538 28.5346 -159.893 490.893 69.3197 -11.6056 50.1296 -1108.29 ENERGY: 2812400 6398.4438 12266.9005 4982.7012 254.5083 -113443.9104 1407.4739 0.8665 0.0000 35112.7129 -53020.3033 307.6358 -88133.0162 -52838.3275 309.3742 -12199.5426 -86.9006 457779.4191 19.8166 17.0520 SMD 2812500 -22.6385 -5.55241 -23.4038 0 -0 45.6342 PRESSURE: 2812500 -10951.8 -259.449 -335.447 -259.449 -11757.9 447.541 -347.751 434.051 -13070.9 GPRESSURE: 2812500 849.593 -207.055 -73.32 -314.097 134.37 329.662 -47.4021 341.488 -1230.04 PRESSAVG: 2812500 609.371 -189.073 6.99969 -189.073 471.917 228.806 -7.97907 217.066 -1075.83 GPRESSAVG: 2812500 605.189 -182.622 -3.7976 -193.915 473.467 235.917 0.79096 225.4 -1074.81 ENERGY: 2812500 6296.3226 12212.5813 4998.6967 251.0474 -113244.5376 1116.8568 0.6342 0.0000 35335.5172 -53032.8813 309.5878 -88368.3985 -52844.0236 309.1457 -11926.8609 -82.0273 458429.5729 1.8201 1.2809 SMD 2812600 -21.8911 -5.4746 -23.5324 0 -0 54.4973 PRESSURE: 2812600 -11335.5 -295.047 -95.9662 -295.047 -11945.5 183.829 -109.971 178.919 -12806.4 GPRESSURE: 2812600 397.811 -397.821 -19.8974 -179.538 56.1242 106.232 52.5694 -55.8827 -1162.32 PRESSAVG: 2812600 679.298 -85.2518 21.6367 -85.2518 442.979 162.809 10.4281 154.62 -1184.79 GPRESSAVG: 2812600 687.039 -83.383 34.2989 -83.8443 444.684 159.711 0.533929 153.767 -1176.51 ENERGY: 2812600 6421.6382 12295.7685 4958.9506 261.2087 -113518.6942 1343.9802 0.7510 0.0000 35176.8070 -53059.5901 308.1973 -88236.3971 -52878.6465 309.1142 -12029.1233 -236.1285 457492.3011 -20.8365 -14.9283 SMD 2812700 -21.9042 -5.1725 -23.3304 0 -0 40.3934 PRESSURE: 2812700 -11274.5 -51.3426 56.4856 -51.3426 -11072.7 297.106 43.8058 289.693 -12526 GPRESSURE: 2812700 929.29 -122.896 2.71109 119.604 1015.02 223.454 -101.398 154.941 -710.633 PRESSAVG: 2812700 655.104 -175.283 54.4984 -175.283 363.475 234.807 38.3573 226.597 -1099.71 GPRESSAVG: 2812700 660.588 -172.29 44.0454 -173.748 363.997 227.72 38.7905 229.489 -1103.67 ENERGY: 2812700 6384.2331 12240.2437 5017.3491 263.9083 -113604.7308 1399.6018 1.0620 0.0000 35369.3101 -52929.0226 309.8839 -88298.3327 -52738.0166 309.3601 -11624.4289 411.2252 456872.2065 -27.0429 -26.3627 SMD 2812800 -22.2918 -5.15332 -22.988 0 -0 16.538 PRESSURE: 2812800 -11710.7 -417.387 -228.642 -417.387 -11280.5 -93.1633 -228.861 -102.389 -13588.1 GPRESSURE: 2812800 729.646 -29.229 -237.999 -213.672 913.171 14.8748 -112.338 13.1386 -1299.16 PRESSAVG: 2812800 702.28 -109.767 24.8672 -109.767 461.79 206.217 18.5105 201.189 -1071.82 GPRESSAVG: 2812800 695.974 -112.49 25.8187 -104.89 466.402 207.508 24.4372 182.882 -1067.3 ENERGY: 2812800 6453.8175 12217.1896 4994.8850 249.1157 -113695.2374 1541.4185 1.1511 0.0000 35243.4758 -52994.1841 308.7814 -88237.6599 -52807.6246 309.8031 -12193.1202 114.5515 456759.5814 30.7497 31.6935 SMD 2812900 -22.3451 -4.95149 -22.8769 0 -0 8.74926 PRESSURE: 2812900 -11739 -309.006 -358.386 -309.006 -12446.1 254.466 -366.314 236.382 -13278 GPRESSURE: 2812900 506.235 -3.11798 -7.52197 -105.358 135.432 233.14 -335.866 179.59 -1227.13 PRESSAVG: 2812900 660.73 -149.296 18.6044 -149.296 522.034 231.129 14.7463 222.141 -1120.04 GPRESSAVG: 2812900 654.814 -134.129 15.9295 -165.498 525.139 236.055 9.50236 241.598 -1124.12 ENERGY: 2812900 6427.9388 12285.2345 5008.2775 254.7324 -113323.9402 1204.3490 1.4433 0.0000 35185.9130 -52956.0517 308.2771 -88141.9647 -52772.0135 309.5956 -12487.7047 -195.1543 457350.6821 20.9095 18.6094 SMD 2813000 -22.3813 -5.04217 -22.7551 0 -0 0.216871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2813000 -11827.1 -69.7566 97.1703 -69.7566 -11737.8 430.345 94.1814 417.237 -13349.9 GPRESSURE: 2813000 371.715 -209.053 142.108 73.0278 487.03 261.33 125.031 148.548 -1325.34 PRESSAVG: 2813000 673.797 -68.1582 2.75031 -68.1582 456.834 229.771 -4.22857 218.443 -1074.94 GPRESSAVG: 2813000 684.132 -100.526 11.4402 -55.1905 456.636 220.305 0.916527 210.82 -1084.5 TIMING: 2813000 CPU: 65438.4, 0.0231633/step Wall: 65438.4, 0.0231633/step, 20.506 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2813000 6370.7586 12214.4269 4938.1092 253.5489 -113275.9767 1120.1545 1.2603 0.0000 35480.9088 -52896.8096 310.8617 -88377.7184 -52708.1220 310.0223 -12304.9348 -155.5327 457151.0503 18.5637 18.7544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2813000 WRITING COORDINATES TO DCD FILE AT STEP 2813000 WRITING COORDINATES TO RESTART FILE AT STEP 2813000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2813000 FINISHED WRITING RESTART VELOCITIES SMD 2813100 -22.2049 -5.53061 -23.1951 0 -0 30.7166 PRESSURE: 2813100 -10905.7 -302.38 -87.2533 -302.38 -12449.8 572.262 -88.2756 569.064 -13101.2 GPRESSURE: 2813100 976.432 -166.197 260.884 -271.53 65.7196 255.639 6.17177 197.923 -1039.31 PRESSAVG: 2813100 682.555 -100.347 -51.9879 -100.347 401.625 308.248 -57.6021 299.201 -1091.87 GPRESSAVG: 2813100 678.853 -79.5484 -53.7094 -115.626 390.706 310.846 -53.5599 291.264 -1084.01 ENERGY: 2813100 6367.5911 12329.6954 5021.0154 240.7103 -113397.1795 1171.9736 1.1816 0.0000 35329.6006 -52935.4114 309.5360 -88265.0120 -52742.8952 310.2725 -12152.2439 0.9462 455914.3575 -2.5622 -4.8185 SMD 2813200 -22.1033 -5.4567 -23.2683 0 -0 35.7336 PRESSURE: 2813200 -10830.5 -63.7409 305.312 -63.7409 -11985.5 410.085 303.082 410.316 -12951.4 GPRESSURE: 2813200 1107.87 16.3119 327.326 -27.4227 369.897 76.8459 73.1328 130.237 -1172.55 PRESSAVG: 2813200 767.797 -50.0058 123.699 -50.0058 298.094 181.791 126.338 179.197 -1150.61 GPRESSAVG: 2813200 762.661 -51.4809 122.83 -43.0278 300.267 190.311 109.476 189.951 -1152.19 ENERGY: 2813200 6392.9978 12319.3695 5035.5026 256.3771 -113071.8233 961.5374 0.4933 0.0000 35233.9250 -52871.6207 308.6977 -88105.5457 -52680.6563 309.3557 -11922.4604 101.7401 456364.6106 -28.2391 -29.7532 SMD 2813300 -21.8378 -5.38118 -22.7868 0 -0 2.20921 PRESSURE: 2813300 -11442.7 48.6552 198.354 48.6552 -11877.8 562.434 189.874 557.746 -13423.1 GPRESSURE: 2813300 633.958 103.684 48.1221 -22.0196 407.139 293.044 161.445 191.723 -1346.82 PRESSAVG: 2813300 739.906 -39.1652 105.646 -39.1652 398.354 159.187 99.9177 157.883 -1139.01 GPRESSAVG: 2813300 748.296 -43.5181 97.5886 -38.5031 399.947 154.863 110.211 167.687 -1139.22 ENERGY: 2813300 6489.2494 12211.2948 5003.6546 250.1797 -113777.6041 1596.8499 0.5919 0.0000 35416.3301 -52809.4535 310.2959 -88225.7836 -52624.9726 310.0357 -12247.8724 -101.9080 456040.9231 -0.2499 3.0065 SMD 2813400 -22.1296 -5.35069 -23.0892 0 -0 23.1496 PRESSURE: 2813400 -11404.1 -45.1396 25.8454 -45.1396 -11747.7 150.352 16.6883 145.684 -13170.6 GPRESSURE: 2813400 486.82 -122.22 199.461 64.3645 332.106 9.41809 330.78 -46.6079 -1242.81 PRESSAVG: 2813400 765.838 -17.44 124.878 -17.44 393.595 168.957 116.098 162.983 -1210.73 GPRESSAVG: 2813400 763.075 -17.7774 134.565 -15.0237 390.75 166.88 116.782 156.19 -1203.7 ENERGY: 2813400 6472.9677 12182.6159 5038.9354 239.1733 -113295.5191 1280.6251 0.4897 0.0000 35202.8916 -52877.8205 308.4258 -88080.7121 -52693.2411 309.6830 -12107.4974 -141.2941 457023.0465 -17.0997 -16.6261 SMD 2813500 -22.1254 -5.59565 -23.4411 0 -0 47.5315 PRESSURE: 2813500 -10875.3 -236.341 277.011 -236.341 -11853.6 185.118 268.324 183.461 -13715.3 GPRESSURE: 2813500 1277.21 -231.792 326.186 -97.2292 473.816 72.0722 405.354 79.9327 -1555.41 PRESSAVG: 2813500 828.167 -44.4337 158.258 -44.4337 339.344 114.052 148.643 110.228 -1166.18 GPRESSAVG: 2813500 825.135 -45.8165 150.466 -51.6055 345.418 122.719 151.372 105 -1170.47 ENERGY: 2813500 6373.1396 12274.6907 5030.6053 267.2099 -113471.4105 1276.9668 0.9454 0.0000 35415.0526 -52832.8001 310.2847 -88247.8527 -52641.7115 309.4014 -12148.0791 65.2051 456308.0688 0.4430 0.0285 SMD 2813600 -21.7601 -5.56823 -23.2999 0 -0 37.6504 PRESSURE: 2813600 -10987.8 -134.746 -33.6411 -134.746 -11818 343.435 -42.3527 343.282 -12797.9 GPRESSURE: 2813600 1042.87 -158.686 -223.964 -73.1125 342.351 274.98 -157.471 25.1033 -929.037 PRESSAVG: 2813600 807.507 -88.906 103.873 -88.906 295.533 146.269 96.7419 144.656 -1161.25 GPRESSAVG: 2813600 812.242 -90.2366 105.139 -83.6 297.778 149.872 93.2432 142.016 -1168.83 ENERGY: 2813600 6397.6722 12248.8832 5022.7453 258.8641 -113595.6766 1584.0012 0.7711 0.0000 35236.2315 -52846.5080 308.7179 -88082.7395 -52658.5660 309.9791 -11867.8643 152.0628 456637.5907 -19.4040 -19.6027 SMD 2813700 -21.8096 -5.64258 -23.304 0 -0 37.8661 PRESSURE: 2813700 -11330.7 3.09519 -147.36 3.09519 -11617.7 465.155 -153.504 455.225 -12966.3 GPRESSURE: 2813700 577.282 17.4962 -313.434 -49.5239 445.135 328.326 -282.329 146.569 -1197.31 PRESSAVG: 2813700 771.995 -45.1128 44.4268 -45.1128 456.698 228.474 39.3232 222.886 -1205.99 GPRESSAVG: 2813700 769.067 -43.9432 57.7628 -47.7153 458.699 221.892 38.1218 219.784 -1197.08 ENERGY: 2813700 6375.5298 12350.4994 5055.1199 274.8388 -113417.1300 1260.0300 0.8747 0.0000 35218.5727 -52881.6647 308.5632 -88100.2374 -52698.4317 310.7375 -11971.5525 -58.2988 457055.6025 7.5661 10.2271 SMD 2813800 -21.8121 -5.50304 -23.0877 0 -0 22.7682 PRESSURE: 2813800 -11101.2 65.5321 25.5296 65.5321 -12081.7 361.119 10.2644 364.149 -13175.3 GPRESSURE: 2813800 922.585 60.024 -31.5543 88.1154 212.711 268.729 124.772 123.589 -1050.41 PRESSAVG: 2813800 852.051 -27.8684 39.9033 -27.8684 397.63 164.924 27.3615 157.653 -1207.92 GPRESSAVG: 2813800 857.081 -27.0333 38.1115 -29.6664 394.326 165.253 30.6915 158.161 -1202.67 ENERGY: 2813800 6424.4346 12397.5649 5005.7234 252.3928 -113611.1686 1292.2263 0.5342 0.0000 35420.4714 -52817.8210 310.3321 -88238.2924 -52631.6622 310.5077 -12119.3936 28.2957 455994.3801 13.9217 16.2442 SMD 2813900 -21.5028 -5.34876 -23.369 0 -0 42.2456 PRESSURE: 2813900 -11546.1 -140.291 294.283 -140.291 -11813.1 160.379 281.082 177.36 -13447 GPRESSURE: 2813900 954.056 -246.105 332.318 -202.883 434.525 231.454 219.565 122.335 -1354.26 PRESSAVG: 2813900 814.473 10.9066 8.25186 10.9066 364.679 198.89 -5.24998 207.398 -1113.87 GPRESSAVG: 2813900 810.099 9.99214 4.24097 23.3231 366.779 195.79 -3.66976 207.017 -1117.51 ENERGY: 2813900 6451.4544 12271.2870 5009.7847 259.7365 -113228.5884 1063.0886 1.1036 0.0000 35464.9270 -52707.2065 310.7216 -88172.1335 -52520.7310 310.8761 -12268.7373 11.4412 456227.3660 21.7596 19.7895 SMD 2814000 -21.8342 -5.80233 -23.2402 0 -0 33.2216 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2814000 -11071.9 126.034 -94.0469 126.034 -11468.3 -97.4795 -105.83 -94.92 -12990.2 GPRESSURE: 2814000 1274.17 21.731 -36.0569 9.01857 723.936 -24.3991 23.2384 -55.533 -867.587 PRESSAVG: 2814000 754.741 -124.156 96.3887 -124.156 383.235 175.473 81.0911 185.024 -1107.22 GPRESSAVG: 2814000 758.651 -124.457 92.1259 -124.513 378.953 182.898 72.3301 187.336 -1109.72 TIMING: 2814000 CPU: 65461.7, 0.0233633/step Wall: 65461.7, 0.0233633/step, 20.6766 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2814000 6421.6986 12348.9925 5039.9650 246.4190 -113146.6509 1217.6378 0.8240 0.0000 35331.5253 -52539.5887 309.5529 -87871.1140 -52354.3290 310.5452 -11843.4616 376.8409 456914.9207 10.2514 9.2944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2814000 WRITING COORDINATES TO DCD FILE AT STEP 2814000 WRITING COORDINATES TO RESTART FILE AT STEP 2814000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2814000 FINISHED WRITING RESTART VELOCITIES SMD 2814100 -22.1865 -5.51373 -23.6975 0 -0 64.9307 PRESSURE: 2814100 -11870.9 -161.323 326.384 -161.323 -11866 17.8533 308.98 22.1873 -14150.2 GPRESSURE: 2814100 483.93 -289.618 152.377 -40.7798 531.034 -5.61093 123.009 84.3147 -1846.15 PRESSAVG: 2814100 867.457 -57.6364 103.534 -57.6364 499.932 54.8272 89.022 57.5868 -1214.93 GPRESSAVG: 2814100 860.894 -48.3574 102.733 -67.3865 499.026 46.4803 87.834 52.3044 -1208.43 ENERGY: 2814100 6435.6467 12340.9373 5092.1516 236.8209 -113311.0739 1232.4881 0.5972 0.0000 35409.0736 -52563.3585 310.2323 -87972.4321 -52376.8803 310.9964 -12629.0174 -277.0608 457076.6696 50.8201 50.4964 SMD 2814200 -22.6408 -5.68958 -23.6878 0 -0 64.1839 PRESSURE: 2814200 -11410.9 201.719 563.771 201.719 -12047.9 54.0616 547.642 61.8342 -13098.8 GPRESSURE: 2814200 999.893 202.62 484.705 340.161 411.332 -4.50819 403.864 98.7222 -995.084 PRESSAVG: 2814200 705.455 -160.282 105.622 -160.282 378.55 16.6828 90.635 19.2413 -1115.3 GPRESSAVG: 2814200 705.519 -162.004 109.288 -155.714 380.443 15.1146 95.7538 39.1443 -1128.04 ENERGY: 2814200 6395.8656 12358.1420 5046.6501 255.3426 -113426.8178 1166.0715 0.4773 0.0000 35575.7904 -52628.4784 311.6929 -88204.2688 -52442.0226 311.1595 -12185.8539 138.7137 456622.0407 -10.4313 -14.0248 SMD 2814300 -22.7851 -5.91961 -23.7188 0 -0 66.2663 PRESSURE: 2814300 -11287.4 -179.566 295.563 -179.566 -11917.5 -46.3423 276.509 -38.7501 -13233.9 GPRESSURE: 2814300 800.071 -43.521 199.448 -127.228 151.519 -176.26 118.455 84.332 -1484.42 PRESSAVG: 2814300 698.883 -115.592 178.065 -115.592 512.17 64.8005 159.636 73.3455 -1154.76 GPRESSAVG: 2814300 697.792 -114.275 183.99 -110.705 502.444 63.8955 157.444 57.7273 -1147.88 ENERGY: 2814300 6451.6125 12382.8830 5041.6155 244.1481 -113004.6543 894.4544 0.7321 0.0000 35321.7032 -52667.5054 309.4668 -87989.2086 -52480.8621 310.8653 -12146.2752 -177.6084 457406.6807 18.7648 17.4526 SMD 2814400 -22.5235 -5.55369 -23.5785 0 -0 56.4507 PRESSURE: 2814400 -11641.1 -8.75277 136.47 -8.75277 -11484.2 9.35773 127.223 15.2615 -13131.1 GPRESSURE: 2814400 336.235 12.1328 63.4332 22.0155 365.446 12.1357 242.113 156.809 -1256.54 PRESSAVG: 2814400 752.925 -97.6061 194.765 -97.6061 327.087 78.2687 181.672 87.6776 -1137.62 GPRESSAVG: 2814400 763.579 -107.755 178.536 -104.7 334.845 84.9157 182.987 95.1402 -1143.94 ENERGY: 2814400 6413.4110 12313.0611 5065.3285 237.2975 -112959.9037 921.9743 0.2814 0.0000 35266.2527 -52742.2972 308.9810 -88008.5499 -52548.9770 309.8860 -12085.4694 -184.9527 457410.7401 -19.2015 -15.1720 SMD 2814500 -22.2848 -5.46801 -22.7499 0 0 -1.18474 PRESSURE: 2814500 -11190.4 -167.968 432.498 -167.968 -11922.8 -208.477 413.863 -200.788 -13432.7 GPRESSURE: 2814500 652.879 -174.91 280.437 -156.753 452.915 -30.2063 364.769 28.6921 -1381.3 PRESSAVG: 2814500 797.372 -101.207 180 -101.207 443.851 -6.25083 169.189 -0.300439 -1237.33 GPRESSAVG: 2814500 791.815 -100.01 186.635 -97.2348 447.34 -8.03113 168.229 -5.44852 -1229.38 ENERGY: 2814500 6385.0828 12272.0993 5084.1564 245.9049 -113377.6950 1332.7858 0.9679 0.0000 35264.6219 -52792.0760 308.9667 -88056.6979 -52609.9250 309.4907 -12181.9692 -91.8338 457429.3482 1.2964 3.2587 SMD 2814600 -22.2673 -5.29493 -22.2671 0 0 -34.8012 PRESSURE: 2814600 -11792.8 -113.135 394.332 -113.135 -11726.5 -182.661 382.313 -163.776 -13487.8 GPRESSURE: 2814600 527.882 -121.47 123.642 -20.1698 370.844 77.1249 385.73 101.328 -1662.96 PRESSAVG: 2814600 652.44 41.9888 186.134 41.9888 478.025 -12.9846 173.648 3.0748 -1108.88 GPRESSAVG: 2814600 648.356 41.7402 193.667 37.1879 482.054 -11.2615 182.569 5.90981 -1106.45 ENERGY: 2814600 6405.5290 12462.4838 5004.5929 249.0919 -113264.0704 1002.5569 1.3329 0.0000 35303.4883 -52834.9947 309.3072 -88138.4830 -52643.8891 309.6503 -12335.7213 -254.7438 457578.3514 7.1948 7.9856 SMD 2814700 -22.8105 -4.90934 -22.735 0 0 -2.3609 PRESSURE: 2814700 -11579.9 93.8144 222.329 93.8144 -11575.6 -139.414 211.025 -119.198 -12923.5 GPRESSURE: 2814700 821.977 -87.8723 77.5187 -84.3618 525.862 -36.5913 255.484 182.318 -845.531 PRESSAVG: 2814700 624.246 3.78603 150.907 3.78603 484.888 70.9534 134.589 91.2059 -1045.27 GPRESSAVG: 2814700 635.528 -4.40804 143.312 4.75498 477.385 69.3629 128.352 93.1563 -1049.46 ENERGY: 2814700 6312.6713 12378.8031 4995.4142 260.1897 -113249.2763 1239.3328 2.4957 0.0000 35246.8708 -52813.4987 308.8112 -88060.3695 -52624.2672 309.9592 -12026.3641 167.4364 457676.0897 21.2882 21.1513 SMD 2814800 -22.7575 -5.29696 -23.5351 0 -0 53.1592 PRESSURE: 2814800 -11428.2 -55.454 296.988 -55.454 -12014.6 -65.9077 286.235 -56.1627 -12927.8 GPRESSURE: 2814800 972.772 -113.731 263.006 -61.4762 367.477 127.8 128.086 209.503 -698.408 PRESSAVG: 2814800 647.09 2.06162 241.205 2.06162 425.463 57.4041 228.259 70.9791 -1129.06 GPRESSAVG: 2814800 639.823 4.10637 243.484 0.96287 430.001 53.6686 225.079 77.2797 -1135.69 ENERGY: 2814800 6414.6845 12321.0499 5034.2189 248.3989 -113336.3226 1282.7562 1.4419 0.0000 35134.2606 -52899.5116 307.8245 -88033.7722 -52712.8024 309.0290 -12123.5429 213.9469 457069.1112 -18.8360 -21.9546 SMD 2814900 -22.3583 -5.62409 -23.6039 0 -0 57.871 PRESSURE: 2814900 -12013.7 119.158 292.951 119.158 -11647.6 -163.542 284.196 -149.472 -13669.8 GPRESSURE: 2814900 244.17 50.4697 263.715 22.1945 408.595 -82.3003 311.989 104.525 -1558.87 PRESSAVG: 2814900 614.971 88.1666 105.713 88.1666 473.246 28.207 94.1116 40.1473 -1070.68 GPRESSAVG: 2814900 608.236 93.7734 111.869 98.0982 467.437 43.7924 86.4551 34.2082 -1064.43 ENERGY: 2814900 6337.8751 12235.4560 4980.0392 255.5431 -113260.7202 1169.9044 1.3126 0.0000 35415.8207 -52864.7691 310.2914 -88280.5898 -52674.9078 309.0400 -12443.7006 -302.0335 457186.7190 5.8471 3.7488 SMD 2815000 -22.1516 -5.41853 -23.0027 0 -0 16.0256 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2815000 -11729.2 74.1451 185.141 74.1451 -12132 146.986 171.887 153.167 -13349.9 GPRESSURE: 2815000 591.006 35.7263 157.004 20.6957 -123.06 40.6401 98.9246 -18.618 -1263.45 PRESSAVG: 2815000 635.423 52.2998 74.3309 52.2998 418.839 130.513 65.4625 139.771 -1070.54 GPRESSAVG: 2815000 641.967 57.341 67.6914 52.0038 421.254 120.31 83.7498 136.641 -1073.27 TIMING: 2815000 CPU: 65485, 0.0232498/step Wall: 65485, 0.0232498/step, 20.5696 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2815000 6368.8171 12268.5167 4960.4090 258.2421 -113311.4701 1086.9945 0.8186 0.0000 35481.3389 -52886.3332 310.8654 -88367.6722 -52699.5594 309.8084 -12403.7011 -265.1699 455976.3055 -5.4252 -3.3488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2815000 WRITING COORDINATES TO DCD FILE AT STEP 2815000 WRITING COORDINATES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART VELOCITIES SMD 2815100 -22.3889 -5.42585 -23.3032 0 -0 36.8395 PRESSURE: 2815100 -11734.1 436.401 123.857 436.401 -11501.2 235.122 120.285 245.07 -12725.1 GPRESSURE: 2815100 1053.14 190.113 105.392 247.011 508.087 92.3365 -79.3198 472.857 -790.84 PRESSAVG: 2815100 665.554 110.887 86.8606 110.887 386.768 119.674 79.058 127.677 -1016.31 GPRESSAVG: 2815100 671.168 101.561 88.0325 92.5993 391.577 110.8 73.3266 134.69 -1010.62 ENERGY: 2815100 6374.2245 12339.0468 4969.9666 250.3494 -113458.6570 1200.3207 0.4823 0.0000 35375.7614 -52948.5052 309.9404 -88324.2667 -52762.8688 310.4504 -11986.7844 256.7962 455872.2366 12.0025 17.3758 SMD 2815200 -22.3388 -5.51776 -23.1976 0 -0 29.4345 PRESSURE: 2815200 -12226.9 63.0907 531.213 63.0907 -12053.9 127.523 525.984 132.242 -13523.4 GPRESSURE: 2815200 572.02 127.761 529.281 25.9336 312.079 360.722 244.711 184.877 -1405.27 PRESSAVG: 2815200 661.761 29.0655 166.813 29.0655 373.607 118.844 160.174 127.423 -1009 GPRESSAVG: 2815200 665.587 40.5201 167.102 45.4473 370.28 123.329 154.224 114.729 -1006.67 ENERGY: 2815200 6524.9566 12245.2011 4990.9010 264.2270 -113217.8487 1052.1915 0.6494 0.0000 35198.2580 -52941.4640 308.3852 -88139.7220 -52758.0560 309.8383 -12601.3676 -173.7239 455610.5984 8.7900 9.7340 SMD 2815300 -22.5042 -4.89411 -23.0734 0 -0 20.7354 PRESSURE: 2815300 -11040.2 324.738 78.3775 324.738 -11566.2 260.049 62.3136 258.759 -13188.6 GPRESSURE: 2815300 1083.21 254.159 -43.4136 196.886 878.63 258.111 -73.9049 383.102 -795.235 PRESSAVG: 2815300 646.684 94.3826 184.261 94.3826 373.569 146.176 175.565 148.726 -1071.52 GPRESSAVG: 2815300 637.717 99.4982 183.496 85.5841 378.514 150.24 174.815 145.278 -1082.53 ENERGY: 2815300 6391.3996 12252.1134 5013.5946 278.4399 -113600.9455 1263.3397 0.6036 0.0000 35368.6762 -53032.7787 309.8783 -88401.4548 -52847.8215 309.5365 -11931.6765 388.8680 455217.2243 -17.0903 -22.0979 SMD 2815400 -22.6765 -4.56319 -22.9851 0 -0 14.5277 PRESSURE: 2815400 -11616.9 -96.3552 513.417 -96.3552 -12158.2 463.638 502.158 461.936 -13384.3 GPRESSURE: 2815400 629.94 29.2936 384.704 -26.335 -69.4711 263.471 105.554 72.4151 -1555.22 PRESSAVG: 2815400 732.004 30.093 69.6661 30.093 485.812 115.305 60.0351 114.383 -1209.35 GPRESSAVG: 2815400 733.773 21.7005 76.2065 46.6799 479.634 107.301 64.8117 126.171 -1207.11 ENERGY: 2815400 6362.2160 12338.2226 5017.6203 264.0863 -113434.4075 1116.4140 0.9442 0.0000 35201.0499 -53133.8542 308.4097 -88334.9041 -52947.4828 310.0230 -12386.4668 -331.5845 455737.7769 2.8228 2.0979 SMD 2815500 -22.5664 -4.85289 -23.0607 0 -0 19.7088 PRESSURE: 2815500 -11559.7 -269.302 17.4513 -269.302 -11757.8 334.46 1.61008 329.978 -12748.9 GPRESSURE: 2815500 753.408 -206.419 -90.5609 -22.5464 474.051 189.467 -102.936 -158.433 -916.645 PRESSAVG: 2815500 682.441 74.6133 75.2921 74.6133 447.421 70.0328 64.3787 66.0508 -1048.86 GPRESSAVG: 2815500 684.268 66.1974 69.8297 56.5917 438.614 70.9369 50.9736 57.6872 -1047.64 ENERGY: 2815500 6346.2164 12192.8259 5045.2984 251.0381 -113544.3717 1356.3550 1.6400 0.0000 35143.5727 -53207.4252 307.9061 -88350.9979 -53020.2424 308.8457 -12022.1517 103.6049 454463.8074 27.0006 25.0806 SMD 2815600 -22.3368 -4.9589 -23.3092 0 -0 36.9045 PRESSURE: 2815600 -11677.6 -133.575 -77.5239 -133.575 -11534.9 318.558 -90.5478 321.486 -12555.2 GPRESSURE: 2815600 954.468 2.88687 -273.562 150.974 657.022 252.88 -104.122 119.675 -644.218 PRESSAVG: 2815600 554.39 -21.7867 31.7637 -21.7867 389.073 104.956 15.2549 103.172 -1049.75 GPRESSAVG: 2815600 553.103 -20.0156 24.3766 -16.0053 396.302 107.415 29.0455 107.155 -1052.63 ENERGY: 2815600 6416.2575 12106.3947 5023.8285 258.4839 -113474.1662 1338.0593 1.5586 0.0000 35187.1248 -53142.4588 308.2877 -88329.5836 -52957.4317 308.2839 -11922.5739 322.4243 454677.5021 -35.4286 -34.4099 SMD 2815700 -22.6777 -5.40016 -22.786 0 -0 0.485253 PRESSURE: 2815700 -12135.3 -61.2779 -166.515 -61.2779 -11981.4 165.063 -173.795 170.746 -12790.9 GPRESSURE: 2815700 534.775 -9.36146 86.5484 30.2578 79.6763 -92.4138 -274.969 30.9834 -1104.89 PRESSAVG: 2815700 630.347 40.9294 44.7365 40.9294 485.851 20.7793 35.5527 25.0042 -1078.45 GPRESSAVG: 2815700 632.015 36.8825 44.1314 53.9024 487.636 16.6784 36.9253 35.8877 -1077.16 ENERGY: 2815700 6457.5615 12258.9559 4976.8831 248.8502 -113278.9815 1038.0753 0.4427 0.0000 35179.6503 -53118.5626 308.2222 -88298.2129 -52934.9906 308.9505 -12302.5373 -163.4785 455350.6706 12.5819 14.1649 SMD 2815800 -22.2966 -5.55497 -22.3955 0 0 -26.713 PRESSURE: 2815800 -11655 217.735 -20.0202 217.735 -11629.8 124.105 -19.6666 130.038 -12791.5 GPRESSURE: 2815800 449.817 -199.657 88.4095 66.8731 257.141 125.728 13.4551 80.9354 -1194.46 PRESSAVG: 2815800 598.561 0.348278 -14.4213 0.348278 535.817 13.1761 -15.3206 17.7315 -1144.4 GPRESSAVG: 2815800 602.594 -3.97349 -8.96789 -8.73539 536.627 16.5492 -31.1559 9.94944 -1151.95 ENERGY: 2815800 6364.8342 12127.8824 4983.7730 264.3096 -113405.2992 1300.0848 0.2836 0.0000 35136.3344 -53227.7972 307.8427 -88364.1316 -53040.6322 308.5090 -12025.4658 -162.5014 456191.7198 -3.3399 -4.2430 SMD 2815900 -22.2033 -5.51918 -22.2129 0 0 -39.4701 PRESSURE: 2815900 -11717.5 -76.8449 -375.811 -76.8449 -11471.9 -63.6455 -384.069 -66.5156 -13589.3 GPRESSURE: 2815900 473.833 -44.1325 -269.521 -62.1899 678.464 29.7062 -5.1122 100.32 -1534.93 PRESSAVG: 2815900 666.627 -96.0676 -70.9077 -96.0676 445.651 -1.45181 -75.4942 -1.25416 -1165.75 GPRESSAVG: 2815900 652.113 -81.0412 -68.4581 -94.8519 452.137 2.48229 -60.7299 -13.3496 -1151.19 ENERGY: 2815900 6373.6776 12262.6711 5013.6933 253.1318 -113825.9784 1249.7087 0.5925 0.0000 35402.3657 -53270.1377 310.1735 -88672.5034 -53083.0733 308.4101 -12259.5573 -127.5432 455865.3139 -17.8232 -15.6479 SMD 2816000 -22.4114 -5.00261 -22.6283 0 0 -10.6763 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2816000 -11877.4 -10.7468 -90.5778 -10.7468 -11508.7 -399.179 -101.443 -397.77 -13685.1 GPRESSURE: 2816000 533.727 -70.1751 -13.8324 -147.413 555.646 -207.903 -60.2945 -239.799 -1510.71 PRESSAVG: 2816000 643.258 -65.1232 118.46 -65.1232 557.69 -48.7718 109.106 -51.5409 -1211.1 GPRESSAVG: 2816000 653.697 -64.3086 118.979 -63.0878 552.928 -58.7202 104.537 -30.7085 -1208.81 TIMING: 2816000 CPU: 65508.1, 0.0231276/step Wall: 65508.1, 0.0231276/step, 20.4551 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2816000 6434.6803 12217.2559 5003.6973 263.7483 -113877.9841 1486.4558 1.3704 0.0000 35230.3336 -53240.4424 308.6663 -88470.7761 -53059.1865 309.2556 -12357.0669 -140.4446 455210.3830 -3.3826 -0.7273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2816000 WRITING COORDINATES TO DCD FILE AT STEP 2816000 WRITING COORDINATES TO RESTART FILE AT STEP 2816000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2816000 FINISHED WRITING RESTART VELOCITIES SMD 2816100 -22.7934 -4.74875 -22.7298 0 0 -3.69676 PRESSURE: 2816100 -11856.3 94.2009 -114.059 94.2009 -11078 -6.12999 -116.722 -4.22493 -13446.4 GPRESSURE: 2816100 563.666 -70.1464 173.829 18.5431 889.66 -113.355 33.379 59.1096 -982.382 PRESSAVG: 2816100 706.351 -17.7553 87.8395 -17.7553 492.944 44.7352 84.4227 49.5062 -1203.8 GPRESSAVG: 2816100 706.626 -13.9467 85.818 -20.1931 494.037 50.2702 90.2493 41.4299 -1209.84 ENERGY: 2816100 6341.5333 12135.7957 5049.3481 263.7448 -113683.7154 1304.6256 0.1744 0.0000 35461.1095 -53127.3841 310.6882 -88588.4936 -52939.2881 309.7408 -12126.9081 156.9812 455421.8275 -1.5029 -3.0588 SMD 2816200 -22.5298 -4.73497 -22.6684 0 0 -8.03287 PRESSURE: 2816200 -11813.1 67.3148 -168.422 67.3148 -10844.8 216.435 -176.636 211.506 -13129.1 GPRESSURE: 2816200 708.261 294.257 154.697 96.7382 979.325 146.319 48.3262 105.339 -884.221 PRESSAVG: 2816200 577.244 -44.0745 20.5954 -44.0745 505.148 130.825 14.0367 130.277 -1046.41 GPRESSAVG: 2816200 579.091 -51.4517 22.1385 -34.2633 501.951 132.185 11.4487 119.322 -1044.14 ENERGY: 2816200 6394.2883 12247.5221 5058.8335 253.6003 -113485.8249 1312.1835 0.3818 0.0000 35153.8166 -53065.1987 307.9959 -88219.0153 -52885.1140 310.0638 -11928.9773 267.7885 456284.6945 11.9932 12.3019 LDB: ============= START OF LOAD BALANCING ============== 65557.1 LDB: ============== END OF LOAD BALANCING =============== 65557.1 SMD 2816300 -22.2585 -4.85563 -22.8773 0 -0 6.41596 PRESSURE: 2816300 -11401.1 -49.9795 -25.2545 -49.9795 -11491.3 6.52436 -29.6364 -0.983242 -13145.3 GPRESSURE: 2816300 751.169 42.8372 -53.6432 31.2551 761.682 -57.5305 39.179 -185.28 -1271.41 PRESSAVG: 2816300 674.569 -100.213 67.244 -100.213 539.644 76.1933 60.1919 65.781 -1221.49 GPRESSAVG: 2816300 671.274 -101.868 61.3004 -97.7943 540.3 71.2261 64.2696 70.5696 -1223.91 ENERGY: 2816300 6379.2294 12320.1713 4993.4510 250.1090 -113328.8971 1181.9936 0.5180 0.0000 35164.7733 -53038.6515 308.0919 -88203.4248 -52846.5129 308.9750 -12012.5855 80.4791 456334.0521 -2.4273 -4.1129 LDB: ============= START OF LOAD BALANCING ============== 65559.4 LDB: TIME 65559.4 LOAD: AVG 1.53694 MAX 1.58002 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25374 LDB: TIME 65559.4 LOAD: AVG 1.53694 MAX 1.58002 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25374 LDB: ============== END OF LOAD BALANCING =============== 65559.5 SMD 2816400 -22.5605 -5.22053 -22.9577 0 -0 11.9313 PRESSURE: 2816400 -11750.8 -53.1598 169.928 -53.1598 -11759.6 251.91 183.397 244.947 -13275.5 GPRESSURE: 2816400 579.966 -128.667 259.999 -4.97924 464.87 182.877 156.425 261.233 -1189.42 PRESSAVG: 2816400 711.456 -100.972 84.8951 -100.972 459.257 171.582 91.2072 164.73 -1223.91 GPRESSAVG: 2816400 714.293 -105.467 82.549 -109.734 462.082 180.915 83.8638 162.309 -1218.69 ENERGY: 2816400 6358.2172 12303.9659 5047.6810 243.3214 -113855.0015 1459.6618 1.0260 0.0000 35436.6527 -53004.4754 310.4739 -88441.1281 -52820.4771 309.3732 -12261.9659 -48.1951 456143.4214 -17.7321 -14.1054 SMD 2816500 -22.4961 -4.92531 -23.0399 0 -0 17.5729 PRESSURE: 2816500 -11512.5 69.633 -236.374 69.633 -11729.5 308.966 -221.842 297.914 -13503.8 GPRESSURE: 2816500 702.798 -0.125741 -97.7416 -15.2313 413.545 187.337 69.4069 137.36 -1053.09 PRESSAVG: 2816500 716.839 17.7217 38.0101 17.7217 565.248 98.3341 50.981 92.0498 -1260.57 GPRESSAVG: 2816500 721.383 26.8893 36.2291 22.9451 567.26 96.8345 53.4082 99.1566 -1259.06 ENERGY: 2816500 6319.0756 12340.2608 5069.4352 267.5879 -113723.6677 1243.0055 1.1480 0.0000 35503.1087 -52980.0460 311.0562 -88483.1547 -52788.5354 310.1809 -12248.5823 21.0846 456624.5124 7.1725 9.8625 SMD 2816600 -22.1631 -5.44466 -23.2677 0 -0 33.3301 PRESSURE: 2816600 -12111.7 51.8252 49.8142 51.8252 -12050.6 26.2056 47.7586 12.0429 -13596.1 GPRESSURE: 2816600 370.781 -49.2143 -80.1825 -101.467 341.353 -76.4067 83.6782 -55.8265 -1308 PRESSAVG: 2816600 631.726 6.03252 152.637 6.03252 535.592 97.7155 159.099 85.1371 -1152.16 GPRESSAVG: 2816600 627.504 2.37358 155.898 6.15344 516.165 92.2344 157.833 86.1575 -1146.09 ENERGY: 2816600 6399.2346 12172.4349 5034.5309 241.6876 -113401.7010 1233.0461 1.3757 0.0000 35264.2875 -53055.1037 308.9638 -88319.3912 -52865.7368 309.9637 -12586.1397 -198.6215 456491.9424 5.0517 -0.8082 SMD 2816700 -21.8677 -5.1682 -23.2144 0 -0 29.554 PRESSURE: 2816700 -11297.4 27.6775 407.153 27.6775 -11649 -47.5111 407.233 -70.7838 -12631.4 GPRESSURE: 2816700 1279.57 155.147 225.135 185.501 947.581 99.7657 215.766 32.3578 -345.991 PRESSAVG: 2816700 724.352 -9.4398 132.047 -9.4398 651.569 108.473 128.212 89.339 -1338.69 GPRESSAVG: 2816700 714.247 -8.67922 137.685 -14.8121 669.462 101.023 124.898 92.4087 -1350.61 ENERGY: 2816700 6406.0855 12234.6685 4990.2163 260.3943 -113895.3546 1741.3221 2.5127 0.0000 35132.2342 -53127.9212 307.8068 -88260.1554 -52945.2543 308.7217 -11859.3019 627.0534 456012.2985 12.4120 11.0324 SMD 2816800 -22.1158 -5.2994 -23.6714 0 -0 61.2399 PRESSURE: 2816800 -12271.1 -154.978 330.431 -154.978 -12653.5 93.1152 337.931 69.8368 -14111.7 GPRESSURE: 2816800 170.243 -68.6016 331.817 9.16206 -266.661 -3.51589 330.656 12.0724 -1724.73 PRESSAVG: 2816800 687.816 -5.28649 167.879 -5.28649 620.923 104.752 170.727 78.8567 -1346.55 GPRESSAVG: 2816800 693.516 2.30715 167.789 -11.8889 616.73 119.109 170.333 74.3424 -1353.63 ENERGY: 2816800 6407.0219 12389.7945 4986.9421 245.1265 -113768.1382 1269.3507 2.4739 0.0000 35408.1755 -53059.2530 310.2244 -88467.4286 -52867.6263 309.2101 -13012.0816 -607.0481 457451.7646 -12.6042 -14.4615 SMD 2816900 -22.4361 -5.28822 -23.3349 0 -0 37.793 PRESSURE: 2816900 -11346.3 -323.812 265.865 -323.812 -11240.8 103.094 283.122 79.0963 -13121.7 GPRESSURE: 2816900 868.411 -205.37 210.85 -161.488 754.138 175.366 277.869 25.1749 -938.082 PRESSAVG: 2816900 615.56 -69.9422 174.789 -69.9422 628.268 143.222 185.869 116.813 -1224.29 GPRESSAVG: 2816900 610.821 -81.7688 165.565 -56.7205 612.146 128.633 186.706 122.183 -1214.57 ENERGY: 2816900 6432.3566 12241.5314 5015.4114 247.0133 -113579.1029 1439.8330 3.2121 0.0000 35091.6179 -53108.1272 307.4509 -88199.7451 -52925.9475 309.0031 -11902.9056 228.1555 457663.1497 6.5143 2.7987 SMD 2817000 -22.3125 -4.7905 -23.1781 0 -0 26.8226 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2817000 -11126.2 114.88 92.595 114.88 -10713.3 -170.039 113.439 -200.413 -13286.9 GPRESSURE: 2817000 976.874 0.213483 -38.924 27.0484 944.154 -182.838 173.702 -139.301 -1168.65 PRESSAVG: 2817000 648.887 -181.55 91.3896 -181.55 661.756 6.54389 109.748 -19.8444 -1409.41 GPRESSAVG: 2817000 649.903 -178.527 103.631 -188.331 671.433 14.1946 115.157 -22.125 -1412.11 TIMING: 2817000 CPU: 65531.3, 0.023196/step Wall: 65531.3, 0.023196/step, 20.5091 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2817000 6335.0919 12355.7989 5012.0291 259.6098 -114149.2807 1708.2479 3.9731 0.0000 35369.0577 -53105.4725 309.8817 -88474.5301 -52921.2076 309.4915 -11708.7937 250.7913 456402.3706 -32.9222 -30.2587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2817000 WRITING COORDINATES TO DCD FILE AT STEP 2817000 WRITING COORDINATES TO RESTART FILE AT STEP 2817000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2817000 FINISHED WRITING RESTART VELOCITIES SMD 2817100 -22.0848 -4.83107 -23.442 0 -0 45.0936 PRESSURE: 2817100 -10676.8 -82.772 284.777 -82.772 -11165.4 -80.5744 276.648 -118.5 -13205.3 GPRESSURE: 2817100 1119.6 -3.57859 219.446 -246.331 649.14 -180.797 250.023 -107.085 -1097.19 PRESSAVG: 2817100 733.289 -25.446 99.75 -25.446 562.673 59.7386 109.132 28.5307 -1381.96 GPRESSAVG: 2817100 733.876 -20.8941 101.424 -26.6495 573.19 58.4839 109.338 29.8698 -1373.03 ENERGY: 2817100 6377.2470 12313.1940 4930.5313 251.3884 -113933.7310 1516.7104 3.2770 0.0000 35326.4894 -53214.8933 309.5087 -88541.3828 -53030.1718 309.1854 -11682.4833 223.8508 456445.4182 -28.6668 -21.9888 SMD 2817200 -22.2206 -5.43466 -23.4252 0 -0 43.8552 PRESSURE: 2817200 -11523.7 -104.406 8.05765 -104.406 -11846.2 -182.803 -1.39923 -216.858 -13778.9 GPRESSURE: 2817200 700.93 45.4631 -97.6044 -163.761 271.017 -116.422 38.2087 -168.995 -1631.31 PRESSAVG: 2817200 849.315 -20.6449 168.025 -20.6449 538.741 -12.1753 159.888 -50.1379 -1338.26 GPRESSAVG: 2817200 849.53 -22.7805 161.547 -27.5346 539.277 -13.0718 152.817 -54.2627 -1337.09 ENERGY: 2817200 6361.7681 12302.7474 5010.5292 247.3524 -113677.2181 1278.3189 2.8626 0.0000 35261.6088 -53212.0307 308.9403 -88473.6396 -53023.6541 308.4744 -12382.9262 -219.7891 455974.5022 16.5974 17.2382 SMD 2817300 -22.4431 -5.24856 -23.2995 0 -0 35.0535 PRESSURE: 2817300 -12039.4 38.6686 388.539 38.6686 -11930.6 199.658 379.404 168.554 -13028.9 GPRESSURE: 2817300 361.398 15.5979 377.204 6.03876 444.079 -23.6396 366.163 17.0687 -982.019 PRESSAVG: 2817300 738.574 -30.8062 69.5927 -30.8062 513.727 -20.4 56.6119 -54.5474 -1252.44 GPRESSAVG: 2817300 739.97 -32.8384 70.9186 -21.982 518.344 -24.7735 70.3934 -51.1864 -1261.16 ENERGY: 2817300 6386.7100 12331.7042 4960.2595 260.2748 -113691.3089 1405.8007 2.7545 0.0000 35154.7227 -53189.0825 308.0038 -88343.8052 -53006.7571 309.3067 -12332.9686 -58.8475 455992.0778 -0.0459 -0.9503 SMD 2817400 -22.3438 -5.19079 -22.8756 0 -0 5.52781 PRESSURE: 2817400 -11893.4 168.391 269.371 168.391 -12050.2 344.986 273.022 320.382 -13375.5 GPRESSURE: 2817400 513.277 266.332 132.526 75.565 571.672 124.289 261.248 -19.4427 -1098.84 PRESSAVG: 2817400 659.476 41.4717 140.918 41.4717 577.268 117.538 141.993 89.0084 -1239.12 GPRESSAVG: 2817400 654.882 44.0055 141.012 44.1754 573.773 129.146 135.326 81.3553 -1240.45 ENERGY: 2817400 6436.2137 12287.9702 4996.0930 233.0764 -113807.1296 1544.5615 2.5490 0.0000 35211.1197 -53095.5460 308.4979 -88306.6658 -52910.2448 309.2856 -12439.7181 -4.6291 456213.9769 -0.7933 -3.9327 SMD 2817500 -22.2846 -5.33374 -23.055 0 -0 17.9286 PRESSURE: 2817500 -11066.5 110.412 492.834 110.412 -11788.7 226.524 487.643 211.977 -13333.4 GPRESSURE: 2817500 1159.94 145.446 111.737 120.003 714.638 161.17 378.125 128.022 -1012.44 PRESSAVG: 2817500 651.021 -85.5682 141.328 -85.5682 550.223 54.1559 140.096 35.0604 -1163.96 GPRESSAVG: 2817500 653.217 -88.0924 140.889 -85.0875 542.159 49.5282 136.764 41.4179 -1171.4 ENERGY: 2817500 6471.1983 12393.2071 4991.1610 264.6024 -114019.8688 1611.8710 1.7186 0.0000 35237.1624 -53048.9479 308.7261 -88286.1104 -52863.7472 309.0472 -12062.8889 287.3797 455333.2014 12.4276 7.9917 SMD 2817600 -22.4671 -5.30911 -23.0273 0 -0 15.9314 PRESSURE: 2817600 -12130.9 -32.3748 101.061 -32.3748 -11862.3 141.918 95.9471 123.677 -13461.1 GPRESSURE: 2817600 324.923 -295.397 2.26779 -49.2092 457.418 135.087 116.941 102.167 -1490.97 PRESSAVG: 2817600 610.345 75.5104 222.055 75.5104 474.757 64.0191 212.874 46.5355 -1098.75 GPRESSAVG: 2817600 611.326 66.4053 220.495 70.241 472.298 71.3583 230.354 42.3719 -1097.55 ENERGY: 2817600 6330.7544 12454.3959 5020.7255 256.4801 -113614.4097 1220.6520 1.7202 0.0000 35258.0761 -53071.6055 308.9093 -88329.6816 -52884.4005 309.3222 -12484.7415 -236.2108 456230.2272 -4.5504 -4.6412 SMD 2817700 -22.5392 -5.24714 -22.8092 0 -0 0.706576 PRESSURE: 2817700 -11119.8 -180.502 -8.7164 -180.502 -11019.4 139.218 -6.47309 123.863 -12637.7 GPRESSURE: 2817700 802.687 -54.6846 113.593 -184.432 895.895 63.8309 228.783 251.221 -719.528 PRESSAVG: 2817700 571.113 -26.8843 125.151 -26.8843 606.968 34.7532 122.721 16.4357 -1144.23 GPRESSAVG: 2817700 576.653 -13.8086 121.843 -31.7587 604.52 23.8764 101.349 21.3252 -1145.96 ENERGY: 2817700 6322.7962 12334.6881 5099.4115 255.1350 -113483.6455 1227.7487 1.3813 0.0000 35202.0161 -53040.4685 308.4182 -88242.4847 -52857.4703 309.0834 -11592.3180 326.3510 455878.9457 11.2839 11.7367 SMD 2817800 -22.4631 -4.99115 -22.9796 0 -0 12.4795 PRESSURE: 2817800 -11493.4 57.094 7.78519 57.094 -11152.7 -116.607 7.34135 -127.073 -13592.1 GPRESSURE: 2817800 692.383 28.0634 162.891 220.924 796.051 -69.5059 140.637 -24.6254 -1434.33 PRESSAVG: 2817800 657.208 -107.461 123.668 -107.461 489.389 20.4054 127.468 11.7127 -1240.38 GPRESSAVG: 2817800 656.006 -120.117 131.895 -95.2066 495 13.2004 137.087 8.37427 -1234.33 ENERGY: 2817800 6342.4740 12233.4798 5021.8691 251.1491 -113455.0020 1290.5960 0.9245 0.0000 35230.3725 -53084.1369 308.6666 -88314.5094 -52894.5857 309.4912 -12079.3872 18.0337 455968.4472 -31.2612 -27.7758 SMD 2817900 -22.3677 -5.47745 -22.9986 0 -0 13.7278 PRESSURE: 2817900 -12097.2 -147.073 -56.0744 -147.073 -12087.7 22.3053 -56.6985 0.784902 -12927.9 GPRESSURE: 2817900 309.336 29.636 -18.3414 111.218 -31.7467 -127.147 202.529 11.7563 -961.649 PRESSAVG: 2817900 617.602 -42.792 98.8188 -42.792 571.496 51.4858 94.9148 36.5878 -1151.23 GPRESSAVG: 2817900 619.884 -27.6511 104.553 -51.1141 577.43 64.8231 101.127 36.3653 -1155.48 ENERGY: 2817900 6429.0553 12265.2691 4966.1255 254.0299 -113406.2743 1130.9552 1.0940 0.0000 35289.1505 -53070.5947 309.1816 -88359.7453 -52890.6181 309.0124 -12370.9186 -228.0199 456763.0138 12.6227 13.9451 SMD 2818000 -22.662 -5.07175 -23.1421 0 -0 23.6278 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2818000 -11870 -312.329 -86.8469 -312.329 -12227.8 148.923 -96.8854 128.731 -13853.3 GPRESSURE: 2818000 408.188 -177.967 17.5135 -245.797 73.7704 210.811 34.5383 36.629 -2039.52 PRESSAVG: 2818000 734.458 -69.2047 105.004 -69.2047 459.814 -24.9429 99.4688 -47.3841 -1155.75 GPRESSAVG: 2818000 724.448 -66.5096 96.9011 -62.9961 463.612 -22.9766 104.349 -52.7624 -1151.81 TIMING: 2818000 CPU: 65554.4, 0.0230753/step Wall: 65554.4, 0.0230753/step, 20.396 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2818000 6410.0782 12239.7127 5072.7473 260.2090 -113704.6644 1269.5564 1.3912 0.0000 35384.6136 -53066.3558 310.0180 -88450.9695 -52883.0530 309.4202 -12650.3832 -519.1860 457035.8372 12.8414 12.0840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2818000 WRITING COORDINATES TO DCD FILE AT STEP 2818000 WRITING COORDINATES TO RESTART FILE AT STEP 2818000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2818000 FINISHED WRITING RESTART VELOCITIES SMD 2818100 -22.7258 -4.63302 -22.9118 0 -0 7.56063 PRESSURE: 2818100 -11137.8 -184.753 161.869 -184.753 -11668.8 -88.4084 157.754 -110.411 -13130 GPRESSURE: 2818100 921.115 -136.921 418.909 -55.0369 629.653 -31.9178 435.086 -51.0624 -1396.1 PRESSAVG: 2818100 594.114 -36.6053 173.789 -36.6053 532.482 20.6736 165.487 -2.20542 -1232.29 GPRESSAVG: 2818100 592.376 -37.1964 170.868 -50.9493 517.564 11.6912 146.079 0.870515 -1228.75 ENERGY: 2818100 6377.6271 12272.2690 5010.1898 237.0786 -113347.8211 1307.6172 1.7855 0.0000 35037.8298 -53103.4241 306.9797 -88141.2539 -52916.0539 309.3219 -11978.8750 51.5568 456967.4873 -35.2300 -39.6027 SMD 2818200 -22.4171 -4.64893 -22.8379 0 -0 2.35684 PRESSURE: 2818200 -11802.8 -342.492 303.052 -342.492 -12107.2 -497.924 304.285 -529.603 -13108.2 GPRESSURE: 2818200 494.525 55.7205 238.663 -149.382 245.017 -442.331 208.099 -183.955 -1410.11 PRESSAVG: 2818200 579.851 -129.622 216.407 -129.622 490.051 -98.0481 213.112 -124.938 -1152.7 GPRESSAVG: 2818200 591.081 -130.948 214.753 -113.382 491.812 -87.4295 221.312 -120.453 -1153.86 ENERGY: 2818200 6318.0757 12286.6171 4992.0647 249.3950 -113485.6325 1217.5696 3.1100 0.0000 35284.5848 -53134.2156 309.1416 -88418.8004 -52948.6914 308.3994 -12339.4022 -223.5229 456746.5583 -27.6010 -23.6544 SMD 2818300 -21.8055 -4.85526 -22.8861 0 -0 5.63286 PRESSURE: 2818300 -11788.4 -354.515 274.5 -354.515 -11531.3 -246.968 264.34 -259.891 -13421 GPRESSURE: 2818300 323.843 -362.492 155.871 -181.239 390.252 -300.182 301.585 -104.697 -1552.51 PRESSAVG: 2818300 675.503 -158.329 204.589 -158.329 625.224 -64.4079 199.444 -90.8936 -1230.67 GPRESSAVG: 2818300 669.904 -164.198 209.716 -165.174 633.226 -71.7067 201.01 -100.384 -1227.6 ENERGY: 2818300 6435.0346 12305.4758 5014.9793 251.3008 -113704.2324 1279.4050 1.8539 0.0000 35220.7843 -53195.3986 308.5826 -88416.1829 -53016.2009 309.3099 -12246.9021 -279.4707 456683.6028 23.3515 25.1756 SMD 2818400 -21.9982 -5.301 -23.5556 0 -0 52.0811 PRESSURE: 2818400 -11727.6 150.114 372.064 150.114 -11174.5 -9.61541 357.804 -19.7229 -13227.1 GPRESSURE: 2818400 542.727 -105.921 410.87 -26.7815 697.399 140.901 37.5346 132.468 -1020.03 PRESSAVG: 2818400 575.732 -28.39 122.874 -28.39 560.567 -116.919 108.104 -131.166 -1195.39 GPRESSAVG: 2818400 572.793 -27.9024 121.529 -35.0148 553.762 -111.722 106.861 -127.14 -1191.15 ENERGY: 2818400 6411.1420 12356.2273 4997.8737 238.3465 -113801.6246 1276.9770 1.7240 0.0000 35401.7625 -53117.5716 310.1682 -88519.3341 -52928.9646 309.6239 -12043.0842 73.3645 456384.1644 -19.6985 -21.5305 SMD 2818500 -21.9028 -5.23528 -23.7501 0 -0 65.5281 PRESSURE: 2818500 -12357.3 -23.3388 463.315 -23.3388 -12034.2 -326.743 452.924 -347.627 -13463.8 GPRESSURE: 2818500 -62.836 -286.064 437.411 -170.789 -17.1723 -72.5108 362.126 -157.651 -1340.02 PRESSAVG: 2818500 655.9 -99.8789 217.504 -99.8789 543.51 -114.566 201.451 -131.406 -1166.24 GPRESSAVG: 2818500 660.076 -107.88 212.491 -89.4404 550.283 -114.933 204.62 -123.201 -1169.1 ENERGY: 2818500 6367.5416 12267.5783 4986.8771 225.3121 -113273.1140 995.5028 2.2171 0.0000 35361.0473 -53067.0377 309.8115 -88428.0850 -52872.5033 310.1990 -12618.4546 -473.3422 456345.8499 11.0565 13.7537 SMD 2818600 -21.6782 -4.90143 -23.402 0 -0 41.2676 PRESSURE: 2818600 -11432.2 175.837 22.0114 175.837 -11248 -182.514 17.7055 -192.75 -12984.7 GPRESSURE: 2818600 738.656 -26.837 172.684 83.5191 771.172 -159.272 -16.6462 -130.117 -808.618 PRESSAVG: 2818600 656.582 -187.122 153.847 -187.122 500.063 -134.8 145.162 -148.744 -1176.17 GPRESSAVG: 2818600 661.949 -179.836 165.23 -196.408 505.374 -140.955 152.642 -153.001 -1178.7 ENERGY: 2818600 6450.8190 12337.8458 4996.0825 232.3415 -113557.2479 1256.3376 2.3242 0.0000 35206.2492 -53075.2480 308.4553 -88281.4972 -52884.1516 309.0278 -11888.2813 233.7367 455612.6284 -6.5090 -3.7919 SMD 2818700 -22.1143 -5.10505 -23.4816 0 -0 46.7294 PRESSURE: 2818700 -11558.7 -328.652 166.223 -328.652 -11446.4 63.2812 165.544 55.9982 -13239.7 GPRESSURE: 2818700 669.216 -106.396 70.9617 -75.7254 629.397 185.34 -7.2832 174.521 -909.279 PRESSAVG: 2818700 637.797 -136.805 169.359 -136.805 521.593 56.934 167.71 48.7895 -1165.75 GPRESSAVG: 2818700 638.633 -136.106 169.631 -131.129 515.942 62.128 158.084 46.7709 -1166.68 ENERGY: 2818700 6442.6781 12243.3724 5012.4704 244.9166 -113474.2470 1219.3785 1.7628 0.0000 35360.6197 -52949.0484 309.8078 -88309.6682 -52763.3628 308.9672 -12081.5866 129.7777 455615.3775 -2.1210 -4.0359 SMD 2818800 -22.5887 -5.04842 -23.6115 0 -0 55.6853 PRESSURE: 2818800 -11970.3 -501.552 328.545 -501.552 -11745.8 -336.638 319.988 -349.936 -13665.1 GPRESSURE: 2818800 647.904 -258.89 169.728 -248.138 510.601 -147.403 29.6509 -204.888 -1349.35 PRESSAVG: 2818800 551.935 -212.07 144.737 -212.07 582.022 -1.90578 138.441 -12.4882 -1194.04 GPRESSAVG: 2818800 551.151 -214.13 137.377 -201.813 575.318 -7.64952 140.822 -10.1623 -1188 ENERGY: 2818800 6447.2967 12373.7968 4962.6323 246.7312 -113371.2307 1157.9337 1.4506 0.0000 35226.3178 -52955.0717 308.6311 -88181.3895 -52763.0523 309.5722 -12460.3998 -63.6144 456059.4562 -20.0276 -20.5115 SMD 2818900 -22.5006 -4.63182 -23.2754 0 -0 32.2694 PRESSURE: 2818900 -11606.4 -33.6897 -196.327 -33.6897 -11423.6 -170.74 -201.694 -175.236 -13680.7 GPRESSURE: 2818900 670.081 -22.6089 42.9214 8.4275 425.241 -150.454 185.142 -91.3273 -1361.94 PRESSAVG: 2818900 779.172 -305.634 100.932 -305.634 590.205 -31.1082 88.258 -41.753 -1324.54 GPRESSAVG: 2818900 770.964 -307.073 96.9409 -316 590.843 -25.6779 94.6927 -48.5156 -1329.35 ENERGY: 2818900 6451.6702 12350.5854 4983.3571 243.0517 -113262.5183 993.3016 0.9308 0.0000 35272.1318 -52967.4897 309.0325 -88239.6215 -52783.7700 309.6648 -12236.9067 -88.8738 456093.9377 14.9462 10.8207 SMD 2819000 -22.0864 -4.82785 -22.5967 0 0 -14.9558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2819000 -11767.9 -325.959 -35.302 -325.959 -11940.6 110.301 -38.4788 100.643 -13997.3 GPRESSURE: 2819000 455.894 38.2327 73.0762 -174.214 88.0275 81.0151 88.9398 -51.0342 -1525.38 PRESSAVG: 2819000 689.504 -186.16 114.066 -186.16 550.776 26.3214 107.766 18.9273 -1254.1 GPRESSAVG: 2819000 684.462 -177.459 121.131 -188.383 549.672 23.5102 100.946 25.0845 -1264.78 TIMING: 2819000 CPU: 65577.5, 0.0231209/step Wall: 65577.5, 0.0231209/step, 20.4299 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2819000 6402.9945 12409.0791 4990.2528 234.8521 -112999.6240 909.8865 1.9948 0.0000 35154.2677 -52896.2965 307.9998 -88050.5642 -52709.4177 309.1045 -12568.6038 -327.1529 456375.8670 -4.6082 -10.2160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2819000 WRITING COORDINATES TO DCD FILE AT STEP 2819000 WRITING COORDINATES TO RESTART FILE AT STEP 2819000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2819000 FINISHED WRITING RESTART VELOCITIES SMD 2819100 -22.878 -4.79762 -23.4349 0 -0 43.2119 PRESSURE: 2819100 -11837.2 -673.931 -371.277 -673.931 -12002.6 -14.716 -378.249 -27.7802 -14145.8 GPRESSURE: 2819100 380.913 -291.904 -211.301 -255.91 188.316 114.034 -219.575 -185.764 -1640.44 PRESSAVG: 2819100 745.552 -162.794 45.152 -162.794 525.678 67.6284 41.408 55.9304 -1257.11 GPRESSAVG: 2819100 744.781 -163.134 44.4757 -154.278 526.059 74.7374 50.536 54.5964 -1241.84 ENERGY: 2819100 6442.2645 12402.6532 4946.1310 285.1651 -113455.2263 1117.6045 2.2368 0.0000 35181.7406 -53077.4306 308.2405 -88259.1712 -52892.3392 309.4175 -12661.8524 -357.0688 455659.2342 4.7076 9.6665 SMD 2819200 -23.0554 -4.35216 -23.1896 0 -0 26.098 PRESSURE: 2819200 -11154.5 -416.368 203.387 -416.368 -11258.1 31.902 213.117 29.0219 -13102.3 GPRESSURE: 2819200 1184.81 -166.754 225.693 20.1897 988.927 117.466 301.528 -19.3361 -710.1 PRESSAVG: 2819200 764.522 -223.163 118.98 -223.163 572.766 39.1524 118.879 31.6617 -1328.03 GPRESSAVG: 2819200 767.318 -224.613 118.392 -229.526 574.534 32.5522 103.279 37.4881 -1324.73 ENERGY: 2819200 6346.2807 12336.3463 5016.2254 247.3679 -113763.3166 1583.3785 0.9805 0.0000 35260.8174 -52971.9198 308.9334 -88232.7372 -52786.3795 309.9915 -11838.2980 487.8803 454854.1003 3.0844 5.7078 SMD 2819300 -22.7568 -4.30435 -22.845 0 -0 2.08346 PRESSURE: 2819300 -11573.2 -297.004 -299.974 -297.004 -11845.9 8.35 -293.816 0.320327 -13481.5 GPRESSURE: 2819300 468.169 -79.2766 -23.8953 -193.351 491.526 138.779 8.39591 132.368 -1156.73 PRESSAVG: 2819300 742.576 -165.055 81.4835 -165.055 570.762 41.2819 94.0153 35.8281 -1320.6 GPRESSAVG: 2819300 743.637 -170.571 78.9096 -160.042 567.197 37.3469 108.814 40.1928 -1328.35 ENERGY: 2819300 6387.4834 12311.6638 5000.6827 253.5478 -113388.5286 1087.7337 0.8116 0.0000 35507.3871 -52839.2185 311.0936 -88346.6056 -52645.1689 309.8380 -12300.1929 -65.6791 455860.7682 -2.4192 -5.8375 SMD 2819400 -22.7808 -4.56894 -23.1425 0 -0 22.6839 PRESSURE: 2819400 -12070.8 -291.459 74.1231 -291.459 -11828.1 -445.711 81.5634 -455.989 -13579.1 GPRESSURE: 2819400 407.149 -239.773 214.561 -304.397 388.82 -281.257 351.366 -199.326 -1393.68 PRESSAVG: 2819400 675.48 -189.98 46.6296 -189.98 469.2 -70.6337 48.6843 -80.2707 -1145.96 GPRESSAVG: 2819400 682.879 -202.159 51.6916 -187.697 471.993 -64.7168 36.8059 -85.3411 -1150.61 ENERGY: 2819400 6367.5441 12331.4288 4997.2460 256.1761 -113507.2202 1103.9841 1.6529 0.0000 35647.3532 -52801.8348 312.3199 -88449.1881 -52607.1112 310.0903 -12492.6549 -199.2372 455177.5040 -0.4277 1.4196 SMD 2819500 -22.6613 -5.06238 -23.2861 0 -0 32.5933 PRESSURE: 2819500 -10958.3 -85.7415 -673.839 -85.7415 -11780.1 -247.28 -662.621 -251.573 -12953.6 GPRESSURE: 2819500 1097.89 -114.242 -347.169 -71.3899 434.518 -107.135 -176.324 -43.6161 -972.717 PRESSAVG: 2819500 767.918 -87.606 -68.0928 -87.606 454.345 -77.9041 -60.639 -85.2736 -1286.08 GPRESSAVG: 2819500 762.361 -69.4123 -56.372 -93.1444 460.734 -84.9057 -55.6489 -87.3608 -1290.55 ENERGY: 2819500 6435.2191 12486.8462 5012.1086 252.4442 -113476.6347 1232.6351 2.2125 0.0000 35165.7762 -52889.3929 308.1007 -88055.1690 -52695.6712 310.8971 -11897.2974 186.5625 454650.8485 -21.2724 -22.4863 SMD 2819600 -22.1469 -5.32657 -23.5385 0 -0 50.0611 PRESSURE: 2819600 -11393.3 -370.526 -3.37458 -370.526 -12527.3 -98.5958 3.5544 -101.47 -13591.6 GPRESSURE: 2819600 742.382 -197.097 179.452 -233.481 182.232 82.1966 103.696 -180.319 -1406.18 PRESSAVG: 2819600 759.919 -118.353 -17.3828 -118.353 586.042 -69.1953 -8.28331 -70.6008 -1286.65 GPRESSAVG: 2819600 750.815 -111.366 -34.8229 -121.124 585.574 -68.5084 0.630567 -66.755 -1283.11 ENERGY: 2819600 6499.2473 12308.2897 4963.5845 229.9336 -113466.6927 1158.9912 1.0922 0.0000 35482.3517 -52823.2024 310.8743 -88305.5541 -52641.7661 310.8710 -12504.0370 -160.5215 456106.1274 19.7710 17.7595 SMD 2819700 -21.867 -5.73243 -23.5351 0 -0 49.7552 PRESSURE: 2819700 -11479.6 -102.48 -289.842 -102.48 -11616.8 -77.3123 -295.571 -74.9029 -13085.2 GPRESSURE: 2819700 707.888 94.3793 -55.2351 118.375 507.323 21.5793 -123.927 -174.802 -1184.43 PRESSAVG: 2819700 760.493 9.18732 -88.2509 9.18732 484.614 -61.2751 -88.7407 -60.1232 -1245.6 GPRESSAVG: 2819700 767.303 -1.92902 -76.8183 21.3451 481.635 -52.7965 -100.974 -64.8109 -1248.36 ENERGY: 2819700 6598.7966 12491.7533 4960.2323 254.1896 -113673.5192 1348.3750 0.6211 0.0000 35279.6286 -52739.9226 309.0982 -88019.5512 -52559.8439 310.5650 -12060.5412 10.2598 455397.7749 -0.1632 0.1940 SMD 2819800 -21.9628 -5.46789 -23.4257 0 -0 42.0832 PRESSURE: 2819800 -11405.8 -286.053 -54.0929 -286.053 -11819.9 153.424 -56.7412 157.861 -13418.3 GPRESSURE: 2819800 536.044 -94.439 98.1942 135.246 355.441 109.977 -77.0574 -77.0645 -1509.48 PRESSAVG: 2819800 780.006 -113.674 -1.97024 -113.674 551.787 22.4626 -9.7422 26.4381 -1279.8 GPRESSAVG: 2819800 783.713 -117.723 -2.50579 -119.614 551.522 16.337 -7.49327 22.9548 -1281.71 ENERGY: 2819800 6520.7572 12357.1333 5001.8011 265.9044 -113463.3431 1101.6842 0.4512 0.0000 35440.1834 -52775.4283 310.5048 -88215.6117 -52588.4178 310.6005 -12214.6707 -205.9996 455954.6947 17.3312 17.8404 SMD 2819900 -22.5422 -5.06387 -22.8315 0 -0 0.729296 PRESSURE: 2819900 -11144.8 -462.3 247.32 -462.3 -11954.9 238.54 258.602 242.1 -13366.1 GPRESSURE: 2819900 836.595 -367.631 123.97 -312.247 436.412 223.741 99.5133 94.394 -1074.91 PRESSAVG: 2819900 838.843 -3.48911 5.33094 -3.48911 438.668 -4.62192 11.5108 0.0590258 -1336.88 GPRESSAVG: 2819900 840.038 -12.3837 1.16121 -6.9204 436.519 8.22062 2.30734 -1.34466 -1324.82 ENERGY: 2819900 6553.4927 12330.8935 5030.3619 256.3114 -113538.0196 1284.5191 1.3789 0.0000 35268.4408 -52812.6213 309.0001 -88081.0621 -52634.5574 310.3991 -12155.2517 66.0322 454533.2020 -19.7901 -16.0870 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2820000 -22.7215 -4.47351 -22.8427 0 -0 1.43791 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2820000 -11190.4 -151.243 105.852 -151.243 -12086.4 -156.962 116.214 -161.892 -13289.3 GPRESSURE: 2820000 881.389 -14.5012 218.412 -39.28 304.29 -145.855 155.919 -65.5675 -1308.73 PRESSAVG: 2820000 794.878 -81.6944 67.446 -81.6944 449.804 92.1069 78.3539 94.1786 -1255.01 GPRESSAVG: 2820000 796.961 -68.1074 52.071 -76.1543 462.516 83.7618 86.9474 99.5558 -1258.42 TIMING: 2820000 CPU: 65600.6, 0.0230868/step Wall: 65600.6, 0.0230868/step, 20.3933 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820000 6478.7407 12292.2176 5006.6300 254.1794 -113488.3382 1172.6476 1.6159 0.0000 35575.6880 -52706.6190 311.6921 -88282.3070 -52520.5679 311.1860 -12188.6855 -41.0173 454783.1534 -3.4425 0.3511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2820000 WRITING COORDINATES TO DCD FILE AT STEP 2820000 WRITING COORDINATES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART VELOCITIES SMD 2820100 -22.5006 -4.13439 -22.5513 0 0 -18.8786 PRESSURE: 2820100 -11588.1 -448.265 21.7483 -448.265 -12402.9 -167.288 39.8102 -171.359 -13837.5 GPRESSURE: 2820100 631.779 -257.215 85.7144 -109.788 51.5635 1.97094 -7.18471 74.2265 -1693.51 PRESSAVG: 2820100 851.93 -99.9925 75.625 -99.9925 384.22 -45.1511 89.9781 -51.5496 -1210.97 GPRESSAVG: 2820100 845.657 -116.673 91.935 -99.2291 371.744 -46.3831 87.0108 -46.2148 -1208 ENERGY: 2820100 6405.3238 12286.8177 4990.1020 251.2612 -113372.1339 1109.6623 1.4803 0.0000 35525.7689 -52801.7177 311.2547 -88327.4866 -52606.2864 310.4460 -12609.5210 -336.7231 455687.1415 8.3930 3.1327 SMD 2820200 -22.3877 -3.68313 -22.9998 0 -0 12.2168 PRESSURE: 2820200 -10642.9 -467.474 163.287 -467.474 -11925.1 90.0623 170.296 90.3471 -13536.7 GPRESSURE: 2820200 1416.39 -151.264 148.767 -241.499 478.089 79.8425 135.888 163.585 -990.874 PRESSAVG: 2820200 849.629 -158.739 -106.797 -158.739 439.013 -17.0803 -96.2239 -19.675 -1260.3 GPRESSAVG: 2820200 849.691 -147.806 -106.071 -163.064 443.541 -7.71349 -96.7702 -25.4291 -1268.53 ENERGY: 2820200 6409.5534 12448.0094 5001.6665 256.3870 -113556.0644 1380.1036 0.6026 0.0000 35296.3499 -52763.3919 309.2447 -88059.7418 -52576.1495 310.2331 -12034.8916 301.2009 455349.8953 9.4475 8.2343 LDB: ============= START OF LOAD BALANCING ============== 65649.6 LDB: ============== END OF LOAD BALANCING =============== 65649.6 SMD 2820300 -22.5734 -4.16815 -22.8529 0 -0 1.94064 PRESSURE: 2820300 -11106.7 -90.8111 0.500745 -90.8111 -11691.9 231.178 4.86779 241.816 -13631.6 GPRESSURE: 2820300 1069.18 160.162 4.2665 -93.5521 491.461 399.905 -13.1643 283.134 -1398.6 PRESSAVG: 2820300 830.98 -202.779 -11.2619 -202.779 447.247 98.5518 -3.97042 104.762 -1257.16 GPRESSAVG: 2820300 828.482 -206.868 -12.3988 -202.826 447.599 83.8111 -6.32745 103.3 -1256.5 ENERGY: 2820300 6381.4550 12240.1633 4998.0545 251.7723 -113496.4439 1271.9906 0.3929 0.0000 35490.7868 -52861.8285 310.9482 -88352.6154 -52675.9085 310.7753 -12143.3991 54.0107 455726.2080 7.0238 6.5280 LDB: ============= START OF LOAD BALANCING ============== 65651.9 LDB: TIME 65651.9 LOAD: AVG 1.548 MAX 1.58908 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26506 LDB: TIME 65651.9 LOAD: AVG 1.548 MAX 1.58908 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26506 LDB: ============== END OF LOAD BALANCING =============== 65651.9 SMD 2820400 -22.6712 -5.12031 -22.6897 0 0 -9.47088 PRESSURE: 2820400 -11331.6 -150.594 -91.0028 -150.594 -11909.4 -156.838 -84.3456 -141.753 -14008.2 GPRESSURE: 2820400 643.219 -41.1691 39.7335 42.0536 311.115 -157.881 3.85593 -71.0352 -1633.78 PRESSAVG: 2820400 763.873 -124.533 -10.1086 -124.533 485.152 47.6001 -1.2441 58.7555 -1311 GPRESSAVG: 2820400 762.268 -116.608 -4.2416 -125.566 488.051 52.243 8.65244 62.9143 -1305.91 ENERGY: 2820400 6478.8441 12228.9211 5039.0795 243.8324 -113655.8901 1320.6031 0.6219 0.0000 35467.2226 -52876.7655 310.7417 -88343.9881 -52692.0811 310.7276 -12416.4188 -226.4836 455192.9689 -20.6591 -18.5315 SMD 2820500 -22.2474 -5.63705 -23.5453 0 -0 49.9092 PRESSURE: 2820500 -11768.9 -221.405 -354.727 -221.405 -11490.1 19.279 -354.903 33.6158 -13810 GPRESSURE: 2820500 233.788 6.31989 -130.526 -234.359 254.532 -4.12238 -21.7398 200.863 -1656.31 PRESSAVG: 2820500 831.995 -175.786 -81.8233 -175.786 457.143 63.5704 -80.457 81.0466 -1271.95 GPRESSAVG: 2820500 843.464 -177.116 -92.8712 -173.026 448.607 62.9156 -70.7417 81.7625 -1277.01 ENERGY: 2820500 6393.9416 12462.4956 4993.1657 249.3298 -113646.1479 1207.0651 0.4587 0.0000 35483.9864 -52855.7050 310.8886 -88339.6914 -52667.1179 310.8131 -12356.3356 -389.3295 456219.7510 5.7278 5.0202 SMD 2820600 -22.2378 -5.36045 -23.5395 0 -0 49.4341 PRESSURE: 2820600 -11531 -285.54 -370.598 -285.54 -11707.9 -146.853 -374.877 -133.8 -13487.7 GPRESSURE: 2820600 636.8 -236.116 -153.843 -127.989 126.531 -261.239 -234.149 -81.2223 -1363.97 PRESSAVG: 2820600 706.508 -106.258 -31.8871 -106.258 515.603 78.5246 -33.6812 94.1643 -1266.81 GPRESSAVG: 2820600 709.676 -103.929 -26.5075 -113.966 525.46 76.0062 -49.0562 87.3216 -1260.43 ENERGY: 2820600 6462.1878 12328.8358 5014.7574 258.6517 -113577.2078 1384.3631 0.3678 0.0000 35297.0104 -52831.0337 309.2505 -88128.0441 -52645.4528 309.4400 -12242.1780 -200.2115 455856.1195 -14.8984 -8.4302 SMD 2820700 -22.3105 -5.24163 -22.996 0 -0 11.6054 PRESSURE: 2820700 -11611 -217.648 -39.3968 -217.648 -11340.8 -12.1312 -35.5674 -1.71386 -12717.6 GPRESSURE: 2820700 1009.39 -126.183 -103.196 -144.231 926.782 14.2997 -150.351 192.903 -623.901 PRESSAVG: 2820700 698.161 -119.697 24.8019 -119.697 443.293 97.3271 25.9594 111.11 -1078.14 GPRESSAVG: 2820700 693.209 -117.53 25.7642 -131.498 446.308 90.7485 25.2539 116.653 -1077.33 ENERGY: 2820700 6330.7399 12339.8120 4995.4488 237.2195 -113475.3514 1420.0540 0.4013 0.0000 35332.3098 -52819.3661 309.5597 -88151.6759 -52634.9477 310.2335 -11889.8004 437.4236 455779.0100 21.1033 20.7283 SMD 2820800 -22.6746 -5.06654 -23.1416 0 -0 21.6507 PRESSURE: 2820800 -12747.5 -399.964 67.3623 -399.964 -12533.5 233.86 67.8526 241.668 -13943.7 GPRESSURE: 2820800 -5.33318 -214.87 17.6873 -168.035 -229.893 133.242 145.53 262.143 -1725.6 PRESSAVG: 2820800 674.038 -129.357 -27.9 -129.357 427.256 66.4608 -23.0129 75.3843 -1100.04 GPRESSAVG: 2820800 666.676 -136.681 -36.9789 -105.007 423.546 79.8587 -18.2037 67.4755 -1102.54 ENERGY: 2820800 6368.1741 12343.4362 5067.7540 265.7707 -113186.8399 1091.8382 0.6890 0.0000 35224.5782 -52824.5995 308.6158 -88049.1777 -52641.5294 310.0046 -13074.9137 -653.6082 456769.3763 0.4184 -4.1068 SMD 2820900 -22.8604 -5.00347 -23.3828 0 -0 38.339 PRESSURE: 2820900 -11120.2 -169.283 59.2309 -169.283 -10892.1 167.758 62.1122 169.32 -12472.1 GPRESSURE: 2820900 1139.76 -80.0132 123.107 -80.4596 1223.08 -23.1611 -39.8074 171.777 -555.51 PRESSAVG: 2820900 549.801 -185.072 70.2361 -185.072 457.408 28.3163 71.9668 29.878 -958.078 GPRESSAVG: 2820900 555.676 -176.329 69.9878 -185.651 446.289 14.9581 73.5766 36.6048 -964.024 ENERGY: 2820900 6401.3484 12088.1465 5014.5028 255.9648 -113482.8206 1470.1128 0.6456 0.0000 35374.4477 -52877.6520 309.9289 -88252.0996 -52697.6976 310.0438 -11494.8210 602.4426 455837.8224 16.3768 12.6471 SMD 2821000 -22.6542 -5.37991 -23.3235 0 -0 34.1461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2821000 -11805.7 -565.205 402.554 -565.205 -10916.6 -59.1098 406.295 -47.0539 -13327.2 GPRESSURE: 2821000 305.313 -56.5795 228.222 -413.303 1073.3 -58.0682 274.508 -98.3416 -1036.78 PRESSAVG: 2821000 558.276 -146.665 90.4125 -146.665 541.202 29.3471 96.9989 39.3172 -1129.71 GPRESSAVG: 2821000 556.382 -147.992 99.0711 -160.018 544.161 30.051 83.7229 35.6842 -1127.29 TIMING: 2821000 CPU: 65623.8, 0.0232028/step Wall: 65623.8, 0.0232028/step, 20.4893 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2821000 6429.6004 12337.6311 5061.4257 254.0815 -113792.7453 1397.1800 1.2549 0.0000 35363.9109 -52947.6608 309.8366 -88311.5717 -52759.3469 309.6629 -12016.4796 113.9444 455825.2286 -10.0783 -8.9167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2821000 WRITING COORDINATES TO DCD FILE AT STEP 2821000 WRITING COORDINATES TO RESTART FILE AT STEP 2821000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2821000 FINISHED WRITING RESTART VELOCITIES SMD 2821100 -22.9234 -5.29762 -22.9706 0 -0 9.5601 PRESSURE: 2821100 -11621.9 -252.758 342.564 -252.758 -11160.6 157.174 334.204 172.603 -13289.5 GPRESSURE: 2821100 601.053 -18.9896 168.417 77.2123 601.723 225.855 262.689 161.783 -1148.25 PRESSAVG: 2821100 600.225 -194.921 38.2486 -194.921 689.837 140.16 35.1933 151.549 -1311.27 GPRESSAVG: 2821100 603.546 -202.45 31.9822 -186.148 690.863 150.913 44.2628 161.668 -1299.23 ENERGY: 2821100 6468.7142 12250.0227 5020.6881 248.4302 -113349.8341 1177.7073 0.8831 0.0000 35265.4632 -52917.9253 308.9741 -88183.3885 -52738.9786 310.4180 -12024.0032 18.1746 456924.3826 -7.0682 -1.6058 SMD 2821200 -22.752 -4.78767 -23.2309 0 -0 27.5763 PRESSURE: 2821200 -11612.3 -105.807 118.197 -105.807 -11214.5 347.912 113.005 359.232 -13749.5 GPRESSURE: 2821200 685.811 -207.462 136.214 63.4335 621.092 250.658 0.942874 227.825 -1447.93 PRESSAVG: 2821200 614.336 -181.672 100.673 -181.672 560.352 -34.1348 94.0492 -20.4218 -1210.6 GPRESSAVG: 2821200 616.705 -169.53 102.552 -195.136 567.152 -36.502 93.0068 -17.3361 -1215.99 ENERGY: 2821200 6316.2336 12302.6350 5008.8324 252.1141 -113373.1333 1246.5599 0.3357 0.0000 35263.0965 -52983.3260 308.9533 -88246.4225 -52797.3910 309.7836 -12192.0838 -47.0093 456120.8285 -11.9722 -10.7104 SMD 2821300 -22.5782 -4.70153 -22.687 0 0 -10.2856 PRESSURE: 2821300 -11718.7 -126.637 -65.134 -126.637 -12051.7 -179.359 -67.2552 -167.76 -13404.7 GPRESSURE: 2821300 650.694 -58.9054 -140.553 -66.8296 280.515 -238.047 -87.5751 -68.759 -1235.15 PRESSAVG: 2821300 618.529 -26.7727 -24.6807 -26.7727 635.418 -21.4152 -28.733 -12.0311 -1229.41 GPRESSAVG: 2821300 615.247 -34.8914 -16.1698 -28.9287 636.359 -16.5276 -24.6377 -20.5733 -1235.84 ENERGY: 2821300 6479.6983 12277.8465 5005.5184 263.9007 -113380.0818 1298.0648 0.9135 0.0000 35116.8032 -52937.3363 307.6716 -88054.1395 -52751.3124 309.5373 -12391.6952 -101.3139 455395.2756 8.1779 5.2542 SMD 2821400 -23.0247 -4.86106 -22.8207 0 0 -1.05981 PRESSURE: 2821400 -11595.6 -277.081 -163.542 -277.081 -11994.4 -160.159 -171.475 -143.551 -13517.1 GPRESSURE: 2821400 682.688 -8.509 -115.333 -224.36 214.022 -94.6628 -87.8984 -73.1238 -1368.21 PRESSAVG: 2821400 772.732 -131.786 17.9263 -131.786 446.287 -10.3514 11.7015 2.56063 -1233.22 GPRESSAVG: 2821400 764.843 -126.985 15.0474 -125.618 448.374 -20.3027 10.3344 4.36199 -1229.53 ENERGY: 2821400 6257.1360 12280.5640 4939.2080 260.5067 -113123.5940 1104.4987 1.2052 0.0000 35385.2548 -52895.2205 310.0236 -88280.4752 -52705.9256 309.4699 -12369.0203 -157.1678 456344.3990 -4.7328 -5.4390 SMD 2821500 -23.5634 -5.05642 -23.2153 0 -0 26.2823 PRESSURE: 2821500 -11366.5 46.3153 -423.832 46.3153 -11514.1 97.3075 -435.378 108.261 -13231.9 GPRESSURE: 2821500 701.094 -250.234 -213.468 129.045 903.504 76.1302 -98.5487 89.2755 -1034.26 PRESSAVG: 2821500 714.277 -64.5111 92.6705 -64.5111 511.157 40.0419 81.4853 54.2077 -1183.93 GPRESSAVG: 2821500 720.703 -78.2852 86.9754 -58.4834 507.238 41.2834 77.7531 53.2348 -1187.31 ENERGY: 2821500 6284.9188 12362.8839 5016.9788 252.4845 -113467.7564 1307.7066 1.7404 0.0000 35323.6573 -52917.3862 309.4839 -88241.0435 -52733.7237 309.5942 -12037.5202 190.1121 454741.6157 13.8329 13.5453 SMD 2821600 -23.8208 -4.93433 -23.3537 0 -0 35.8314 PRESSURE: 2821600 -11380.7 -249.539 -172.032 -249.539 -11737.4 -67.7401 -184.275 -61.9032 -13876.4 GPRESSURE: 2821600 769.253 -377.326 124.726 -189.369 473.729 -71.9478 90.1388 125.965 -1539.14 PRESSAVG: 2821600 714.41 -58.7309 23.7819 -58.7309 570.554 -45.1881 10.527 -38.6602 -1246.55 GPRESSAVG: 2821600 712.032 -53.5734 33.5061 -57.8554 555.02 -48.3053 8.56318 -35.7998 -1237.42 ENERGY: 2821600 6365.2142 12322.2303 5001.7346 250.7854 -113074.0243 1029.2419 1.2721 0.0000 35322.8557 -52780.6900 309.4769 -88103.5457 -52592.4639 309.9703 -12331.4929 -98.7184 455545.1135 12.8043 9.8755 SMD 2821700 -23.9763 -4.85039 -23.4191 0 -0 40.3038 PRESSURE: 2821700 -11217.9 11.3478 170.747 11.3478 -12042.8 -220.591 152.09 -225.34 -13418.5 GPRESSURE: 2821700 810.248 -111.297 215.01 -98.9849 404.868 -212.261 254.247 -153.402 -1114.72 PRESSAVG: 2821700 792.52 -56.5709 76.6053 -56.5709 489.472 -59.5127 61.8929 -58.6277 -1234.41 GPRESSAVG: 2821700 790.48 -50.3529 72.9349 -62.7796 497.1 -54.3301 63.526 -78.3687 -1237.59 ENERGY: 2821700 6324.4526 12398.9367 4963.0516 258.4113 -113447.6586 1280.2083 1.1490 0.0000 35403.9427 -52817.5064 310.1873 -88221.4491 -52634.4074 310.3027 -12226.4248 33.4644 454893.4486 15.8599 16.6631 SMD 2821800 -23.6506 -4.80195 -23.6508 0 -0 56.3306 PRESSURE: 2821800 -11172.7 -26.5736 -49.9617 -26.5736 -11040.9 -577.169 -62.6433 -582.506 -13376.5 GPRESSURE: 2821800 1062.86 5.38261 13.329 -117.888 1037.25 -443.092 89.1279 -298.545 -964.94 PRESSAVG: 2821800 762.847 -83.7227 102.055 -83.7227 414.72 -123.493 87.2014 -127.371 -1228.25 GPRESSAVG: 2821800 767.297 -88.5691 98.7435 -80.4847 415.594 -128.107 95.2525 -109.959 -1229.75 ENERGY: 2821800 6442.6809 12326.5900 4950.7819 271.9752 -113360.6057 1405.8966 0.9620 0.0000 35139.5854 -52822.1337 307.8712 -87961.7191 -52647.6484 310.3419 -11863.3649 378.3925 455338.5921 -16.8928 -15.6184 SMD 2821900 -23.2993 -5.01088 -23.2672 0 -0 29.611 PRESSURE: 2821900 -11817.7 -167.064 76.0307 -167.064 -12413.3 58.6004 65.7757 49.074 -13406.8 GPRESSURE: 2821900 581.534 -294.638 107.212 -81.3641 -205.836 103.982 146.364 201.207 -1428.38 PRESSAVG: 2821900 718.724 -74.9025 -6.2918 -74.9025 479.403 71.2831 -15.1257 61.9193 -1196.5 GPRESSAVG: 2821900 724.672 -70.7819 -9.02378 -68.8449 475.286 76.0271 -22.0826 64.3697 -1203.72 ENERGY: 2821900 6491.4662 12385.6683 4979.7616 242.5270 -112911.3296 956.2132 1.0455 0.0000 35152.0639 -52702.5837 307.9805 -87854.6477 -52525.7098 309.8981 -12545.9278 -350.8931 456830.2446 0.5432 -1.2536 SMD 2822000 -22.4941 -4.81087 -23.1998 0 -0 24.8571 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2822000 -11791 -219.975 93.1375 -219.975 -11598.3 228.543 87.775 217.787 -13381.9 GPRESSURE: 2822000 661.425 -151.162 100.689 -90.9661 333.148 180.664 143.12 -21.7806 -1543.85 PRESSAVG: 2822000 754.291 0.106881 133.423 0.106881 614.596 -50.0756 121.738 -63.7421 -1290.8 GPRESSAVG: 2822000 746.848 7.98666 143.16 1.36209 618.888 -42.5248 122.89 -68.6276 -1293.99 TIMING: 2822000 CPU: 65647.1, 0.0232827/step Wall: 65647.1, 0.0232827/step, 20.5534 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2822000 6464.4198 12112.4267 5031.4028 257.0687 -113256.8953 1276.4609 0.6514 0.0000 35369.8723 -52744.5926 309.8888 -88114.4649 -52563.8696 310.9507 -12257.0687 -183.0914 456765.9886 26.0292 23.9142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2822000 WRITING COORDINATES TO DCD FILE AT STEP 2822000 WRITING COORDINATES TO RESTART FILE AT STEP 2822000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2822000 FINISHED WRITING RESTART VELOCITIES SMD 2822100 -22.5765 -4.72477 -23.1696 0 -0 22.6933 PRESSURE: 2822100 -11307.7 211.883 446.335 211.883 -11851.6 129.994 444.014 116.292 -13286.9 GPRESSURE: 2822100 759.444 135.691 323.667 81.1034 237.851 172.878 163.255 98.3684 -1215.11 PRESSAVG: 2822100 809.066 62.8681 108.87 62.8681 508.198 12.3393 107.871 -1.85325 -1299.12 GPRESSAVG: 2822100 805.872 56.1741 102.476 58.3489 503.861 12.1773 108.559 -5.24836 -1292.65 ENERGY: 2822100 6375.9434 12427.1933 4978.2253 255.8147 -113313.6770 1258.7561 0.6808 0.0000 35294.6355 -52722.4280 309.2296 -88017.0635 -52532.1951 310.5664 -12148.7380 -72.6054 456351.6720 6.0489 5.6936 SMD 2822200 -22.7352 -4.90378 -23.2699 0 -0 29.5912 PRESSURE: 2822200 -11303.1 127.518 387.808 127.518 -11386.7 -296.4 384.527 -314.147 -13349.6 GPRESSURE: 2822200 943.713 25.1555 267.41 -87.6944 708.66 5.45381 185.287 -326.611 -1260.72 PRESSAVG: 2822200 886.663 137.559 59.3368 137.559 429.962 -116.503 53.2563 -133.922 -1251.6 GPRESSAVG: 2822200 884.873 140.956 53.9603 118.973 443.974 -119.4 42.9655 -128.672 -1250.52 ENERGY: 2822200 6389.5690 12176.6628 4946.2232 254.2566 -113263.9308 1319.6468 1.4188 0.0000 35457.8112 -52718.3423 310.6593 -88176.1535 -52522.4281 310.7560 -12013.1215 130.5495 455541.5405 21.6762 26.1080 SMD 2822300 -22.4249 -4.89347 -23.6468 0 -0 55.7066 PRESSURE: 2822300 -11346.1 150.534 -88.9881 150.534 -11418.9 -383.185 -103.559 -402.419 -13103.2 GPRESSURE: 2822300 688.826 -76.9194 -55.9247 56.6484 681.788 -118.941 17.5604 -156.679 -787.433 PRESSAVG: 2822300 750.962 107.276 6.31997 107.276 397.504 -108.249 -0.874621 -126.844 -1201 GPRESSAVG: 2822300 755.823 102.637 13.1921 128.563 390.683 -105.52 4.14394 -136.031 -1204.78 ENERGY: 2822300 6407.3007 12302.2078 4947.3764 250.0860 -113046.1291 1196.5637 2.2532 0.0000 35285.9495 -52654.3917 309.1535 -87940.3412 -52467.3894 310.4278 -11956.0630 194.3936 455933.6216 -17.5105 -19.4245 SMD 2822400 -22.2135 -4.87832 -23.5134 0 -0 46.3735 PRESSURE: 2822400 -11266 201.837 -169.33 201.837 -11838.2 148.332 -172.929 142.739 -13310.8 GPRESSURE: 2822400 945.735 243.84 -218.506 68.1508 470.125 78.8301 -290.221 58.372 -962.893 PRESSAVG: 2822400 777.38 10.7051 -77.7131 10.7051 416.78 -24.566 -86.6966 -35.3457 -1150.33 GPRESSAVG: 2822400 780.33 13.5683 -60.0205 2.18692 416.201 -29.583 -84.4761 -28.6545 -1144.21 ENERGY: 2822400 6432.6470 12267.3312 4947.2423 236.1743 -113139.5580 1192.4527 0.4061 0.0000 35358.1887 -52705.1156 309.7865 -88063.3043 -52523.7967 309.7531 -12138.3231 150.9893 456531.1871 14.6113 17.4395 SMD 2822500 -22.1129 -4.87554 -23.5868 0 -0 51.3976 PRESSURE: 2822500 -11134.4 -136.831 -66.7233 -136.831 -11780.2 104.04 -71.5353 99.324 -13714.5 GPRESSURE: 2822500 998.45 13.3529 46.6728 -58.7476 445.128 68.5347 -36.8332 64.1424 -1481.18 PRESSAVG: 2822500 865.824 11.1725 -7.34962 11.1725 397.185 129.019 -14.6023 125.544 -1294.12 GPRESSAVG: 2822500 858.13 19.0508 -27.2562 14.3664 400.894 118.938 -9.09673 130.592 -1298.4 ENERGY: 2822500 6483.6341 12354.9431 5003.4601 250.1549 -113320.8343 1238.1207 0.4480 0.0000 35252.0245 -52738.0489 308.8563 -87990.0734 -52560.7053 310.7996 -12209.6897 -12.5337 456229.5241 -10.3705 -13.1257 SMD 2822600 -22.3322 -4.68703 -23.4882 0 -0 44.4829 PRESSURE: 2822600 -11594.5 -78.2626 62.274 -78.2626 -11897.7 -160.352 50.9519 -164.477 -13499 GPRESSURE: 2822600 413.152 82.7748 110.132 23.9603 178.68 -40.5965 95.4234 -78.634 -1345.36 PRESSAVG: 2822600 736.293 -83.4457 128.962 -83.4457 466.524 -73.6104 116.327 -77.1661 -1241.96 GPRESSAVG: 2822600 739.414 -93.2677 127.814 -77.097 461.777 -70.3186 119.406 -80.4255 -1239.73 ENERGY: 2822600 6399.1957 12369.9335 4937.7523 260.7286 -113231.5292 1172.7316 0.8155 0.0000 35387.4124 -52702.9595 310.0425 -88090.3719 -52517.7485 310.7700 -12330.3951 -251.1748 456136.9251 -13.0489 -12.8452 SMD 2822700 -22.3837 -4.83424 -23.3363 0 -0 33.8567 PRESSURE: 2822700 -11982.8 -29.7417 331.796 -29.7417 -11592.6 -309.756 305.761 -316.764 -13062.2 GPRESSURE: 2822700 483.322 61.2586 237.36 3.91623 758.97 -102.618 164.772 -190.176 -982.122 PRESSAVG: 2822700 814.059 -105.199 128.079 -105.199 392.974 -36.0584 112.008 -41.4968 -1252.69 GPRESSAVG: 2822700 817.581 -105.022 131.042 -124.736 396.363 -37.2025 106.212 -30.0574 -1252.51 ENERGY: 2822700 6338.1419 12208.5446 5024.9785 265.9103 -113239.3951 1281.1613 1.7050 0.0000 35413.5885 -52705.3648 310.2718 -88118.9534 -52522.2090 310.1492 -12212.5497 86.7235 457228.5954 -15.2197 -12.8560 SMD 2822800 -22.5536 -4.58373 -23.141 0 -0 20.2176 PRESSURE: 2822800 -11604.6 167.189 140.752 167.189 -11738.4 -357.738 119.159 -362.866 -13369.6 GPRESSURE: 2822800 610.714 152.436 58.908 -12.4079 149.539 -306.872 -196.224 -329.522 -1446.63 PRESSAVG: 2822800 747.989 -77.4878 177.196 -77.4878 475.678 -42.0211 155.27 -48.9521 -1206.3 GPRESSAVG: 2822800 733.748 -76.1397 166.87 -74.7345 480.683 -44.4662 147.118 -56.5708 -1208.97 ENERGY: 2822800 6389.0485 12308.7418 5012.1232 238.5464 -113042.7167 1065.3959 1.4776 0.0000 35351.3413 -52676.0419 309.7265 -88027.3832 -52483.1611 310.6468 -12237.5293 -228.7929 456894.1849 5.7890 1.8190 SMD 2822900 -22.6413 -4.86407 -23.3332 0 -0 33.5039 PRESSURE: 2822900 -11309.3 -390.056 119.192 -390.056 -11785.3 -171.161 105.485 -174.302 -13260.6 GPRESSURE: 2822900 769.834 -334.746 58.3306 -370.277 334.64 -295.862 54.9397 -293.935 -1210.95 PRESSAVG: 2822900 766.492 -8.00811 44.246 -8.00811 502.104 -55.6413 26.1132 -59.8588 -1272.2 GPRESSAVG: 2822900 775.505 -4.20752 55.1939 -13.9887 502.635 -42.2968 35.1785 -85.9461 -1272.88 ENERGY: 2822900 6491.0088 12343.5561 4926.7594 248.9496 -113074.0820 1074.0578 1.0182 0.0000 35239.0868 -52749.6452 308.7430 -87988.7320 -52565.6267 309.6424 -12118.3714 -35.4922 455957.7912 -1.2017 1.7517 SMD 2823000 -23.3271 -4.74881 -23.4261 0 -0 39.8856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2823000 -10713.4 113.725 62.7942 113.725 -11585.7 208.748 48.6098 202.556 -13062.5 GPRESSURE: 2823000 1175.38 -23.0482 114.707 -2.67806 517.053 103.482 46.1636 150.217 -1085.92 PRESSAVG: 2823000 784.16 -176.969 110.152 -176.969 479.137 -6.80951 95.3096 -12.6592 -1326.32 GPRESSAVG: 2823000 780.844 -183.415 106.853 -170.644 484.753 -22.3235 96.5092 12.7436 -1320.85 TIMING: 2823000 CPU: 65670.3, 0.0232708/step Wall: 65670.3, 0.0232708/step, 20.5365 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2823000 6467.0459 12299.3768 5028.7047 252.7890 -113414.6805 1224.3186 1.1304 0.0000 35394.7915 -52746.5238 310.1071 -88141.3153 -52556.0245 310.7258 -11787.2159 202.1725 455598.3845 -21.0074 -18.4184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2823000 WRITING COORDINATES TO DCD FILE AT STEP 2823000 WRITING COORDINATES TO RESTART FILE AT STEP 2823000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2823000 FINISHED WRITING RESTART VELOCITIES SMD 2823100 -23.8226 -4.57093 -23.4403 0 -0 40.8076 PRESSURE: 2823100 -11035.5 147.1 303.46 147.1 -12136 -156.129 296.269 -159.292 -13261.6 GPRESSURE: 2823100 759.533 142.759 142.776 158.008 134.441 -58.9888 161.898 -113.615 -1278.92 PRESSAVG: 2823100 688.548 -142.228 178.884 -142.228 380.729 -116.071 164.418 -121.852 -1156.98 GPRESSAVG: 2823100 696.138 -148.222 179.698 -137.242 367.532 -107.369 161.527 -130.537 -1154.8 ENERGY: 2823100 6348.7703 12384.5865 4958.7561 270.6522 -113116.0169 1009.3135 0.6400 0.0000 35479.8321 -52663.4662 310.8522 -88143.2983 -52469.6536 310.2326 -12144.3449 -128.3144 456270.2008 -29.2357 -30.3783 SMD 2823200 -23.0483 -4.84101 -23.4963 0 -0 44.629 PRESSURE: 2823200 -11976.2 -124.578 118.135 -124.578 -12224 -75.6613 108.137 -78.9277 -13686.3 GPRESSURE: 2823200 353.841 -160.025 234.63 -36.8558 93.2327 -70.74 73.8548 -260.602 -1513.74 PRESSAVG: 2823200 682.551 -60.0344 186.686 -60.0344 491.278 122.867 183.02 116.842 -1122.23 GPRESSAVG: 2823200 688.299 -54.3955 187.556 -54.9592 490.927 126.081 182.392 113.359 -1123.82 ENERGY: 2823200 6388.0534 12254.3944 5019.5185 273.7522 -113154.8742 1055.6937 0.3269 0.0000 35485.1721 -52677.9630 310.8990 -88163.1351 -52487.0914 311.1372 -12628.8219 -355.5553 457476.7519 17.1996 18.4675 SMD 2823300 -22.2291 -5.23902 -23.0328 0 -0 12.3555 PRESSURE: 2823300 -11292.3 -382.076 -174.079 -382.076 -11279.3 135.185 -186.8 128.321 -12999.4 GPRESSURE: 2823300 1023.62 -228.057 17.8306 -155.242 903.31 31.3362 -163.896 -106.93 -1074.39 PRESSAVG: 2823300 748.693 -133.738 161.38 -133.738 399.567 54.921 149.087 50.0286 -1161.21 GPRESSAVG: 2823300 742.989 -129.638 154.49 -138.934 404.426 46.3684 148.216 51.657 -1166.6 ENERGY: 2823300 6384.2047 12397.1544 4974.0895 227.5971 -113136.6768 1143.6970 0.7146 0.0000 35453.6955 -52555.5242 310.6232 -88009.2196 -52373.1932 310.5699 -11856.9677 284.1818 457223.1550 -4.3180 -6.3938 SMD 2823400 -22.4512 -5.26529 -23.1776 0 -0 22.3433 PRESSURE: 2823400 -11691.4 -321.56 167.869 -321.56 -11411.8 281.914 148.181 275.084 -13308.9 GPRESSURE: 2823400 625.937 -96.4873 93.008 -122.559 670.527 74.6221 121.896 136.032 -1270.44 PRESSAVG: 2823400 786.734 -129.33 184.103 -129.33 433.918 88.655 167.1 78.1295 -1185.43 GPRESSAVG: 2823400 788.179 -128.921 176.378 -128.458 423.442 96.7598 182.934 83.3928 -1182.95 ENERGY: 2823400 6358.6996 12199.4971 4970.8326 247.1594 -113573.3607 1431.5644 1.3306 0.0000 35679.3261 -52684.9509 312.6001 -88364.2770 -52490.6572 311.6219 -12137.3744 8.6764 455690.5248 11.7395 9.5578 SMD 2823500 -23.001 -4.38292 -22.7361 0 0 -8.40163 PRESSURE: 2823500 -10873.3 38.8822 213.283 38.8822 -11736.2 -13.6368 200.945 -26.6179 -13014.6 GPRESSURE: 2823500 1180.31 86.2397 242.012 116.231 491.915 -112.776 278.61 -55.5882 -1104.6 PRESSAVG: 2823500 850.567 -148.38 261.706 -148.38 330.908 -35.7021 246.312 -45.935 -1154.87 GPRESSAVG: 2823500 845.874 -162.459 267.033 -147.899 346.166 -29.1465 231.555 -52.5358 -1151.53 ENERGY: 2823500 6326.1005 12334.4215 4985.7892 237.7564 -113416.8175 1392.6107 2.3592 0.0000 35516.5237 -52621.2564 311.1737 -88137.7801 -52435.6775 311.7767 -11874.6644 189.2092 456004.4475 8.8694 13.5020 SMD 2823600 -23.3258 -3.88508 -23.0011 0 -0 9.9405 PRESSURE: 2823600 -11033.5 -187.383 -77.9627 -187.383 -11388.2 -165.379 -102.202 -166.853 -12673 GPRESSURE: 2823600 1251.32 -101.74 -102.115 -104.082 626.106 -225.378 -99.7055 44.7184 -824.31 PRESSAVG: 2823600 840.515 -80.4452 132.019 -80.4452 325.315 56.5883 111.471 52.0463 -1061.01 GPRESSAVG: 2823600 845.885 -77.4767 143.398 -92.1329 325.491 52.3904 110.794 64.5517 -1068.48 ENERGY: 2823600 6434.4542 12229.4356 4987.0647 242.5568 -113398.1502 1398.8647 1.8703 0.0000 35576.1020 -52527.8020 311.6957 -88103.9040 -52336.0342 311.4675 -11698.2178 351.0385 455847.4374 34.9413 34.2975 SMD 2823700 -23.0435 -3.47017 -23.5084 0 -0 45.1167 PRESSURE: 2823700 -12090.9 -238.258 175.986 -238.258 -11574.3 105.318 153.245 91.4294 -13269.5 GPRESSURE: 2823700 480.767 -10.7649 147.462 -71.1379 583.686 -142.408 -11.4841 7.54943 -1300.27 PRESSAVG: 2823700 588.524 -35.5045 147.818 -35.5045 410.915 54.0262 123.243 44.5639 -1073.11 GPRESSAVG: 2823700 589.741 -30.7096 138.157 -25.5471 406.199 44.7752 114.629 46.7804 -1064.23 ENERGY: 2823700 6440.2150 12278.9905 4978.9700 266.1895 -113321.7213 1272.6905 1.6684 0.0000 35498.3802 -52584.6172 311.0147 -88082.9974 -52390.0796 311.3009 -12311.5834 -78.6059 456478.8155 -24.5571 -22.7625 SMD 2823800 -22.9893 -3.47588 -23.5345 0 -0 46.8623 PRESSURE: 2823800 -11097.9 106.015 219.647 106.015 -11668.3 278.068 208.946 270.293 -12802.6 GPRESSURE: 2823800 969.102 90.2979 143.936 119.914 691.574 -62.0123 192.236 123.978 -842.698 PRESSAVG: 2823800 770.948 -42.7897 85.7878 -42.7897 453.23 113.038 70.3922 102.867 -1151.51 GPRESSAVG: 2823800 761.894 -39.3692 94.2096 -40.0557 455.193 111.263 73.2713 98.091 -1153.69 ENERGY: 2823800 6486.9567 12352.2077 5000.4793 249.5403 -113397.3945 1337.1923 2.3925 0.0000 35430.8135 -52537.8122 310.4228 -87968.6257 -52347.5802 310.8642 -11856.2573 272.6595 455628.7141 24.2231 21.1339 SMD 2823900 -23.4869 -3.75509 -23.3644 0 -0 34.9736 PRESSURE: 2823900 -11566.5 -399.906 29.9656 -399.906 -11705 308.391 30.7084 297.321 -13186.7 GPRESSURE: 2823900 915.881 -369.024 36.4189 -281.656 369.822 83.9747 81.9771 244.954 -1244.8 PRESSAVG: 2823900 777.133 -182.358 3.95379 -182.358 423.537 48.4404 1.54692 38.3639 -1190.51 GPRESSAVG: 2823900 777.495 -180.122 1.70358 -187.979 417.959 58.6782 14.3492 22.7476 -1183.09 ENERGY: 2823900 6449.3147 12392.8454 4959.8791 265.1264 -113047.5460 1085.8638 1.9226 0.0000 35388.7572 -52503.8368 310.0543 -87892.5940 -52327.9183 310.5378 -12152.7783 13.6332 455389.1709 3.3866 4.1203 SMD 2824000 -23.7733 -4.17374 -23.0524 0 -0 13.2258 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2824000 -11655.2 -234.143 -145.172 -234.143 -11700.7 121.752 -156.039 115.048 -13100 GPRESSURE: 2824000 583.672 -44.2307 -241.722 205.442 632.793 211.557 -145.503 236.539 -1086.94 PRESSAVG: 2824000 622.922 -199.053 77.8679 -199.053 489.181 33.3052 73.5473 23.2373 -1095.19 GPRESSAVG: 2824000 624.203 -212.896 74.592 -187.941 493.722 31.7411 71.8202 34.0266 -1107.91 TIMING: 2824000 CPU: 65693.7, 0.0233228/step Wall: 65693.7, 0.0233228/step, 20.5759 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2824000 6475.1449 12246.7538 4994.8427 232.3988 -112895.1907 1079.9048 0.9841 0.0000 35297.0842 -52568.0774 309.2511 -87865.1616 -52388.7530 311.2203 -12151.9647 43.1740 455833.6534 5.6393 3.3370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2824000 WRITING COORDINATES TO DCD FILE AT STEP 2824000 WRITING COORDINATES TO RESTART FILE AT STEP 2824000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2824000 FINISHED WRITING RESTART VELOCITIES SMD 2824100 -23.503 -4.42432 -22.6096 0 0 -17.6055 PRESSURE: 2824100 -11481.1 -234.527 201.976 -234.527 -11997.2 108.268 186.601 105.106 -13260.7 GPRESSURE: 2824100 446.577 18.7254 48.2433 59.8947 379.66 225.518 178.991 115.711 -1048.89 PRESSAVG: 2824100 661.26 -95.4698 21.4184 -95.4698 421.103 56.3057 5.42131 54.9828 -1053.91 GPRESSAVG: 2824100 654.8 -73.914 20.6158 -99.4997 420.616 56.1686 -1.00503 50.4789 -1043.57 ENERGY: 2824100 6392.9585 12216.4119 4977.4582 247.2662 -113095.2449 1088.7128 1.4280 0.0000 35561.9297 -52609.0797 311.5715 -88171.0093 -52417.0394 311.2503 -12246.3194 -74.2179 456181.8275 9.4840 10.6160 SMD 2824200 -23.146 -4.33774 -22.6827 0 0 -12.5989 PRESSURE: 2824200 -11614 -432.618 179.195 -432.618 -11867.6 -230.553 172.47 -235.475 -12893.8 GPRESSURE: 2824200 612.881 -129.989 197.827 -263.397 495.389 -134.998 -17.0853 -76.8542 -971.518 PRESSAVG: 2824200 662.449 -121.473 20.5527 -121.473 308.755 130.78 12.0765 127.377 -992.197 GPRESSAVG: 2824200 659.888 -135.147 21.075 -129.468 308.729 123.164 7.04046 129.626 -992.226 ENERGY: 2824200 6358.1114 12352.5445 4978.9847 252.0607 -113105.8831 1126.1123 1.9935 0.0000 35377.3654 -52658.7106 309.9545 -88036.0759 -52475.1619 311.6173 -12125.1455 45.5841 455493.6837 -6.9977 -7.8695 LDB: ============= START OF LOAD BALANCING ============== 65742.7 LDB: ============== END OF LOAD BALANCING =============== 65742.7 SMD 2824300 -23.0441 -4.09965 -23.1373 0 -0 18.92 PRESSURE: 2824300 -11660.5 -151.425 -499.759 -151.425 -12036 -317.656 -505.988 -332.723 -12598.5 GPRESSURE: 2824300 624.816 -269.608 -288.962 -248.527 486.979 -112.714 -201.005 -200.932 -817.574 PRESSAVG: 2824300 583.102 -145.78 -9.70997 -145.78 402.475 37.3556 -18.4817 30.0345 -892.963 GPRESSAVG: 2824300 588.556 -149.835 3.15372 -133.003 403.016 41.2741 -18.7689 33.9589 -895.245 ENERGY: 2824300 6441.0501 12138.0937 4977.1842 253.0130 -112900.1625 1134.5478 2.6902 0.0000 35314.4188 -52639.1647 309.4030 -87953.5835 -52456.4663 310.0929 -12098.3355 98.0737 456405.7675 30.8713 32.1092 LDB: ============= START OF LOAD BALANCING ============== 65745 LDB: TIME 65745 LOAD: AVG 1.54213 MAX 1.59359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25728 LDB: TIME 65745 LOAD: AVG 1.54213 MAX 1.59359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25728 LDB: ============== END OF LOAD BALANCING =============== 65745 SMD 2824400 -23.0542 -3.66707 -23.1922 0 -0 22.6653 PRESSURE: 2824400 -11946.4 34.9648 -15.647 34.9648 -12296.6 -253.028 -24.6408 -265.406 -12919.1 GPRESSURE: 2824400 470.71 -89.9737 -21.1134 -106.337 257.808 -14.1088 79.4632 113.268 -1014.95 PRESSAVG: 2824400 553.83 -95.8593 107.869 -95.8593 348.01 -56.4921 97.7205 -71.1521 -935.516 GPRESSAVG: 2824400 554.586 -94.9153 94.3534 -109.208 348.695 -53.8934 101.088 -68.8288 -943.006 ENERGY: 2824400 6464.5116 12369.5623 4922.2206 247.0705 -112877.2552 989.7739 1.6344 0.0000 35332.2696 -52550.2123 309.5594 -87882.4819 -52365.6346 310.6474 -12387.3641 -95.4773 455813.0664 -11.2254 -13.2417 SMD 2824500 -23.0306 -3.67533 -23.2473 0 -0 26.4238 PRESSURE: 2824500 -11618 -448.96 52.7227 -448.96 -11841.1 127.821 39.7992 109.477 -13757 GPRESSURE: 2824500 538.504 -242.029 -98.3487 -140.764 366.698 44.7894 -294.945 27.6833 -1520.31 PRESSAVG: 2824500 723.943 -48.7153 130.688 -48.7153 404.821 64.9726 120.323 50.4964 -1080.84 GPRESSAVG: 2824500 724.936 -45.3951 135.129 -50.078 396.431 65.4587 116.773 40.1265 -1082.27 ENERGY: 2824500 6467.3044 12282.0582 4911.1855 253.5402 -112937.5949 874.6075 1.9294 0.0000 35519.9580 -52627.0117 311.2038 -88146.9697 -52441.8239 311.2612 -12405.3766 -205.0351 455755.3235 15.9742 13.0315 SMD 2824600 -23.1702 -3.72977 -22.9626 0 -0 6.57395 PRESSURE: 2824600 -10936.8 -137.822 294.35 -137.822 -11420.1 -236.675 280.944 -254.167 -12243.6 GPRESSURE: 2824600 1134.39 120.341 170.898 50.8891 629.924 -170.364 16.3002 -235.411 -201.374 PRESSAVG: 2824600 641.774 -101.437 64.9796 -101.437 445.686 42.1837 54.8504 22.6053 -1028.61 GPRESSAVG: 2824600 650.783 -99.2272 64.1345 -95.5527 439.539 35.5286 49.252 33.0255 -1024.53 ENERGY: 2824600 6339.6291 12232.2002 5017.0121 264.1712 -113184.2321 1251.9801 1.7238 0.0000 35418.9971 -52658.5183 310.3192 -88077.5154 -52469.5058 311.0855 -11533.5183 520.9813 455798.6489 19.6165 21.9305 SMD 2824700 -23.1548 -3.86914 -23.0718 0 -0 14.0934 PRESSURE: 2824700 -11313.5 -129.961 275.486 -129.961 -11236.7 -265.398 271.668 -281.994 -13412.5 GPRESSURE: 2824700 627.976 86.1272 331.423 -183.699 862.741 -83.2302 199.619 -120.554 -1511.46 PRESSAVG: 2824700 654.097 -94.0503 87.2581 -94.0503 414.955 34.7804 78.8396 22.3772 -1100.31 GPRESSAVG: 2824700 654.881 -94.6497 86.295 -90.7355 420.107 40.5633 88.8056 12.3675 -1105.58 ENERGY: 2824700 6469.0140 12273.4182 5002.3041 252.8868 -112841.7210 994.6604 1.7562 0.0000 35175.6875 -52671.9938 308.1875 -87847.6814 -52490.3926 310.6056 -11987.5377 -6.9147 455928.3336 -10.4193 -10.1970 SMD 2824800 -23.4738 -4.23962 -23.16 0 -0 20.1516 PRESSURE: 2824800 -11588.6 -30.7225 253.102 -30.7225 -11623.1 -121.772 237.583 -130.934 -13221 GPRESSURE: 2824800 486.133 70.4884 237.541 98.771 420.969 -251.897 81.4767 -263.291 -1317.77 PRESSAVG: 2824800 781.746 -168.886 107.904 -168.886 458.512 49.5054 97.2575 35.7135 -1116.29 GPRESSAVG: 2824800 775.123 -170.749 114.879 -170.261 466.052 46.7186 85.413 34.8648 -1107.4 ENERGY: 2824800 6506.5627 12261.5442 5013.1688 241.7467 -112774.6050 936.2634 1.6902 0.0000 35131.6954 -52681.9336 307.8021 -87813.6291 -52497.6881 309.8337 -12144.2373 -136.8889 455960.9104 41.3241 44.5902 SMD 2824900 -23.6662 -4.33941 -23.1853 0 -0 21.8386 PRESSURE: 2824900 -11794.5 -61.9219 109.147 -61.9219 -11729 -54.1224 100.814 -73.5532 -13060.1 GPRESSURE: 2824900 645.384 65.057 -33.4023 -92.1959 545.422 -252.397 47.3778 -178.343 -1119.54 PRESSAVG: 2824900 719.334 -61.4726 107.376 -61.4726 423.057 8.33238 97.3994 -4.56725 -1172.8 GPRESSAVG: 2824900 729.248 -50.5386 106.245 -66.3947 423.2 5.2316 100.011 7.36469 -1174.73 ENERGY: 2824900 6436.2643 12211.7951 4969.2775 254.3550 -113021.2492 989.5998 2.1612 0.0000 35430.6483 -52727.1480 310.4213 -88157.7963 -52537.5729 309.9062 -12194.5303 23.7554 454853.9856 -10.1377 -7.4289 SMD 2825000 -23.3309 -3.97719 -23.0801 0 -0 14.4599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2825000 -11809.8 200.045 254.625 200.045 -12130.6 52.5509 252.848 29.0833 -13811.6 GPRESSURE: 2825000 604.587 144.467 189.979 -85.2741 27.8059 68.8478 273.96 -171.265 -1541.68 PRESSAVG: 2825000 656.875 -43.9663 124.5 -43.9663 453.183 87.6982 119.249 66.8745 -1154.32 GPRESSAVG: 2825000 650.639 -54.1988 124.132 -41.4903 455.454 94.912 126.302 67.3661 -1152.59 TIMING: 2825000 CPU: 65717, 0.0233294/step Wall: 65717, 0.0233294/step, 20.5753 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2825000 6507.1282 12190.6231 4947.2443 244.5412 -112806.5549 1001.8931 1.3867 0.0000 35239.0366 -52674.7017 308.7425 -87913.7383 -52492.8586 310.0999 -12584.0125 -303.0952 455088.6770 -14.7544 -15.5005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2825000 WRITING COORDINATES TO DCD FILE AT STEP 2825000 WRITING COORDINATES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART VELOCITIES SMD 2825100 -23.1425 -3.81381 -22.8867 0 -0 0.953004 PRESSURE: 2825100 -11556.8 -203.97 154.883 -203.97 -11660.7 232.563 169.074 210.803 -13615.6 GPRESSURE: 2825100 921.719 -80.7212 229.582 56.0666 576.273 236.371 183.569 111.017 -1230.81 PRESSAVG: 2825100 782.081 -39.2138 140.43 -39.2138 534.313 75.2513 146.525 53.9988 -1282.17 GPRESSAVG: 2825100 777.042 -42.6496 142.358 -29.1261 526.943 69.2798 146.779 51.7764 -1282.79 ENERGY: 2825100 6377.5194 12252.9322 5002.0465 253.4808 -113101.9503 1127.4366 1.2049 0.0000 35320.1748 -52767.1552 309.4534 -88087.3300 -52579.5029 310.0313 -12277.6803 89.0623 455157.1521 11.4089 7.0641 SMD 2825200 -23.1147 -4.26288 -22.5125 0 0 -25.1153 PRESSURE: 2825200 -11535.3 229.94 -35.1342 229.94 -11474.9 -322.886 -35.4019 -337.274 -13343.1 GPRESSURE: 2825200 759.007 118.023 101.169 39.9629 739.519 -216.582 176.182 -404.1 -1296.73 PRESSAVG: 2825200 835.031 1.61732 28.8075 1.61732 534.196 53.3671 38.439 33.5202 -1350.6 GPRESSAVG: 2825200 836.795 10.142 29.4913 -8.4509 536.753 54.8345 26.5113 35.1133 -1349.17 ENERGY: 2825200 6342.4956 12185.3121 4989.5739 269.9005 -113097.1716 1256.7091 1.2039 0.0000 35322.2627 -52729.7137 309.4717 -88051.9765 -52547.9557 309.8828 -12117.7767 67.2652 454809.3628 6.2090 8.1272 SMD 2825300 -23.0867 -4.99973 -22.6071 0 0 -18.6121 PRESSURE: 2825300 -11389.2 -226.595 30.6781 -226.595 -11942.8 -85.3616 35.4726 -93.6267 -13162 GPRESSURE: 2825300 764.566 -110.912 97.381 -188.024 337.148 106.259 221.636 -148.183 -902.168 PRESSAVG: 2825300 846.198 -21.9127 121.562 -21.9127 418.253 62.3942 124.829 50.1494 -1312.55 GPRESSAVG: 2825300 841.594 -35.0099 109.267 -15.2093 416.227 57.7479 132.815 53.4776 -1315.82 ENERGY: 2825300 6442.5309 12164.4964 4986.3738 256.2879 -113115.3356 1105.1794 1.0219 0.0000 35357.5960 -52801.8493 309.7813 -88159.4453 -52618.3930 309.3384 -12164.6498 66.5155 453626.7440 -16.0315 -19.3341 SMD 2825400 -22.9811 -4.37489 -23.2031 0 -0 22.7288 PRESSURE: 2825400 -11335.1 -330.838 -161.748 -330.838 -11518.7 -81.4591 -168.551 -85.3265 -12956 GPRESSURE: 2825400 826.474 -207.229 -107.877 -371.43 687.632 -94.2129 233.364 -28.0536 -1015.04 PRESSAVG: 2825400 808.145 -9.32097 51.2417 -9.32097 374.314 -1.91877 48.7624 -9.88756 -1048.52 GPRESSAVG: 2825400 810.767 -5.47577 43.3573 -18.5256 375.805 8.41029 45.9766 -12.5277 -1054.4 ENERGY: 2825400 6395.1500 12041.8748 4980.9786 246.7118 -113179.4382 1293.6413 0.5894 0.0000 35366.7194 -52853.7729 309.8612 -88220.4923 -52668.9578 309.8301 -11936.5650 166.3554 453686.7354 44.6457 44.0576 SMD 2825500 -23.1868 -4.2648 -23.4588 0 -0 40.422 PRESSURE: 2825500 -11568.1 -205.915 -164.439 -205.915 -12037.9 -33.9046 -167.551 -39.0939 -12834.1 GPRESSURE: 2825500 423.896 -166.343 -237.449 -82.9019 74.2993 -52.478 143.843 -65.5405 -1050.54 PRESSAVG: 2825500 767.098 -162.34 66.5278 -162.34 322.756 -36.3241 62.22 -39.6363 -1181.09 GPRESSAVG: 2825500 771.526 -154.32 71.3275 -153.258 329.26 -42.7373 75.0046 -44.6614 -1179.72 ENERGY: 2825500 6408.8684 12195.3697 4957.2888 229.2902 -113213.0413 1269.5528 1.2437 0.0000 35283.9303 -52867.4974 309.1359 -88151.4277 -52684.5949 309.5456 -12146.6876 -184.1143 453739.2911 -30.4120 -26.3118 SMD 2825600 -23.2397 -4.32768 -23.0346 0 -0 10.8774 PRESSURE: 2825600 -11315.3 -249.887 522.755 -249.887 -12307.5 -171.982 519.303 -173.031 -13232 GPRESSURE: 2825600 932.372 -265.581 223.793 -309.076 149.365 -88.5355 337.335 -113.368 -1328.14 PRESSAVG: 2825600 772.321 -110.512 111.85 -110.512 481.98 -20.6201 107.987 -23.0448 -1278.73 GPRESSAVG: 2825600 774.123 -115.239 117.114 -107.359 479.582 -7.52573 101.18 -23.5862 -1272.74 ENERGY: 2825600 6463.9062 12207.1043 4989.6969 247.3169 -113087.6952 984.8742 1.0298 0.0000 35298.3014 -52895.4655 309.2618 -88193.7668 -52707.1266 309.4694 -12284.9348 -82.1360 454043.6795 -8.1443 -6.3460 SMD 2825700 -22.9392 -4.47963 -23.1732 0 -0 20.4425 PRESSURE: 2825700 -11493.6 -482.824 314.222 -482.824 -11729 240.662 326.478 241.485 -12948.5 GPRESSURE: 2825700 649.3 -232.501 124.411 -291.309 684.944 85.0505 -17.5408 -28.7269 -961.685 PRESSAVG: 2825700 663.087 -244.924 59.9184 -244.924 563.589 22.807 64.8207 22.4045 -1126.84 GPRESSAVG: 2825700 664.069 -239.796 63.8072 -248.609 565.408 15.0844 65.6372 21.4587 -1127.96 ENERGY: 2825700 6424.3137 12117.4572 4952.8828 243.9595 -113439.7536 1368.1002 0.4844 0.0000 35455.5742 -52876.9816 310.6397 -88332.5558 -52687.5421 310.2577 -12057.0218 124.1865 454211.8267 33.2799 33.8402 SMD 2825800 -23.1109 -4.07172 -22.9134 0 -0 2.32213 PRESSURE: 2825800 -11417.4 -392.59 414.872 -392.59 -11338.9 123.598 434.482 125.097 -12620.3 GPRESSURE: 2825800 1195.09 -157.734 248.381 -123.611 1084.36 100.808 475.466 -13.937 -794.106 PRESSAVG: 2825800 566.411 -209.846 220.715 -209.846 572.725 14.6161 234.86 16.4276 -1231.3 GPRESSAVG: 2825800 561.585 -210.918 212.418 -210.134 571.969 14.504 235.288 10.6729 -1223.61 ENERGY: 2825800 6411.0991 12173.0195 4899.8023 253.5122 -113421.0499 1465.8283 0.6586 0.0000 35319.0941 -52898.0358 309.4439 -88217.1299 -52716.9254 310.0464 -11792.1947 495.1132 454099.0541 -30.7222 -30.0181 SMD 2825900 -23.2481 -3.89696 -23.1247 0 -0 16.9319 PRESSURE: 2825900 -11326.1 48.676 -264.425 48.676 -11140.6 132.856 -239.707 140.171 -12837.4 GPRESSURE: 2825900 957.365 -58.9974 -77.2265 67.6796 1009.05 174.059 -32.0307 84.2169 -764.934 PRESSAVG: 2825900 621.651 -124.536 86.5879 -124.536 599.823 44.8874 111.101 51.307 -1302.9 GPRESSAVG: 2825900 618.867 -134.987 97.8843 -124.977 592.379 50.6004 118.178 54.5409 -1310.58 ENERGY: 2825900 6379.3779 12328.6937 4933.5188 255.7624 -113383.4946 1321.1710 1.3777 0.0000 35270.6605 -52892.9327 309.0196 -88163.5932 -52716.6339 309.9640 -11768.0010 400.4920 454769.1417 -27.1413 -33.1112 SMD 2826000 -22.9481 -4.24194 -23.2197 0 -0 23.4599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2826000 -12136 -201.576 -7.74637 -201.576 -11855.6 329.839 13.3762 331.271 -13549 GPRESSURE: 2826000 -3.51087 -159.982 164.579 -111.993 87.6786 349.141 149.989 40.5031 -1674.59 PRESSAVG: 2826000 648.034 -175.92 57.1095 -175.92 568.565 67.0854 76.8245 72.8012 -1241.27 GPRESSAVG: 2826000 652.178 -160.587 55.1556 -178.39 566.987 62.2225 70.2666 74.7208 -1246.23 TIMING: 2826000 CPU: 65740.3, 0.0233146/step Wall: 65740.3, 0.0233146/step, 20.5557 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2826000 6360.2082 12234.5946 5023.2205 250.3616 -112955.6395 947.9086 0.8780 0.0000 35193.1036 -52945.3644 308.3401 -88138.4680 -52761.1002 309.4434 -12513.5252 -530.1391 455678.8970 -8.2223 -9.0225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2826000 WRITING COORDINATES TO DCD FILE AT STEP 2826000 WRITING COORDINATES TO RESTART FILE AT STEP 2826000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2826000 FINISHED WRITING RESTART VELOCITIES SMD 2826100 -22.893 -4.63484 -22.9227 0 -0 2.75527 PRESSURE: 2826100 -11492.7 -156.055 -203.929 -156.055 -11147.7 223.443 -192.214 224.417 -12688.2 GPRESSURE: 2826100 573.048 -152.877 -218.694 -88.8153 641.774 150.6 -101.499 15.752 -862.049 PRESSAVG: 2826100 602.779 -102.468 80.1684 -102.468 540.805 96.2455 95.1966 97.1995 -1133.39 GPRESSAVG: 2826100 599.067 -104.015 79.7585 -109.981 537.936 90.8133 99.1498 99.263 -1122.44 ENERGY: 2826100 6387.5676 12122.7945 4998.3051 253.9628 -112933.6261 993.2092 0.9931 0.0000 35229.3937 -52947.4001 308.6580 -88176.7938 -52754.9672 309.4226 -11776.1908 117.5911 455751.9780 3.3985 4.8534 SMD 2826200 -22.9264 -4.28533 -22.8357 0 0 -3.35882 PRESSURE: 2826200 -11275.3 -211.458 195.863 -211.458 -11557.5 45.014 215.403 45.6974 -13071 GPRESSURE: 2826200 935.796 -119.241 -67.1722 -180.847 656.702 -54.4852 20.1782 -8.25062 -1042.17 PRESSAVG: 2826200 582.053 -184.562 143.768 -184.562 411.72 -12.5517 163.204 -10.8297 -1082.9 GPRESSAVG: 2826200 588.345 -194.891 130.709 -174.381 413.986 -17.8202 148.728 -13.6383 -1082.7 ENERGY: 2826200 6330.1854 12266.1020 4917.4328 259.4649 -113243.5209 1308.1902 0.8208 0.0000 35244.8227 -52916.5021 308.7932 -88161.3248 -52730.0909 308.9333 -11967.9304 183.4437 455661.3367 -29.7088 -26.7888 SMD 2826300 -23.3762 -3.99398 -23.2813 0 -0 27.5333 PRESSURE: 2826300 -12046.9 168.717 184.933 168.717 -11816.8 364.677 203.503 353.166 -13033.2 GPRESSURE: 2826300 655.16 308.132 210.695 315.762 526.653 156.377 81.1359 325.615 -738.932 PRESSAVG: 2826300 645.104 -27.1951 72.9667 -27.1951 434.711 53.933 92.9637 46.4028 -1130.79 GPRESSAVG: 2826300 641.061 -29.6157 86.8715 -33.2756 441.817 62.607 96.7922 47.0842 -1134.81 ENERGY: 2826300 6408.6240 12103.0888 4980.2147 259.3242 -113241.8765 1314.2681 2.1411 0.0000 35266.9355 -52907.2800 308.9870 -88174.2155 -52729.0163 309.5173 -12298.9632 147.6270 454787.2719 -16.9907 -17.3116 SMD 2826400 -23.888 -4.00658 -23.2397 0 -0 24.5757 PRESSURE: 2826400 -11937.5 -55.9616 -191.452 -55.9616 -11928.8 169.513 -170.835 152.278 -13776.6 GPRESSURE: 2826400 328.03 129.096 70.1721 -9.75045 -80.3773 -108.877 28.4756 221.092 -1617.99 PRESSAVG: 2826400 697.694 4.16689 31.5594 4.16689 431.257 54.369 50.1218 41.648 -1128.43 GPRESSAVG: 2826400 694.031 5.49394 25.6038 6.73325 425.007 40.2267 62.1779 40.0395 -1126.74 ENERGY: 2826400 6328.5471 12197.1361 4996.2972 250.5414 -112821.5572 802.2849 2.4564 0.0000 35316.7596 -52927.5345 309.4235 -88244.2942 -52740.9421 309.5643 -12547.6207 -456.7781 455875.9371 0.1724 -2.5659 SMD 2826500 -23.6573 -4.14745 -23.0431 0 -0 10.8457 PRESSURE: 2826500 -12224.4 -94.1575 -76.1834 -94.1575 -11965.5 289.002 -69.3669 270.527 -13479.7 GPRESSURE: 2826500 387.718 -1.24217 -157.631 -149.561 79.447 11.9692 -126.298 382.362 -1265.01 PRESSAVG: 2826500 642.227 12.3869 89.3436 12.3869 544.81 131.433 103.095 112.038 -1230.79 GPRESSAVG: 2826500 644.722 16.8757 89.5849 14.3475 547.393 139.92 97.3435 120.677 -1224.79 ENERGY: 2826500 6342.9248 12207.4382 4986.0824 242.4871 -113434.3606 1243.2378 1.3423 0.0000 35556.2059 -52854.6420 311.5214 -88410.8479 -52667.3676 309.8632 -12556.5267 -265.9473 455717.2251 -14.5831 -10.8924 SMD 2826600 -23.2297 -4.06305 -23.234 0 -0 24.0373 PRESSURE: 2826600 -11989.8 26.2224 425.055 26.2224 -11661.8 -98.9751 423.368 -96.2226 -13136.8 GPRESSURE: 2826600 340.295 -118.733 204.527 -74.1544 330.555 -97.9012 360.085 84.6685 -1184.24 PRESSAVG: 2826600 734.059 -28.9019 112.678 -28.9019 492.156 114.027 112.991 106.357 -1229.1 GPRESSAVG: 2826600 730.714 -28.7677 104.569 -40.1399 491.552 110.611 115.208 111.177 -1245.25 ENERGY: 2826600 6251.0348 12276.5534 5008.9526 254.3795 -113140.7620 1101.7199 0.2325 0.0000 35304.9700 -52942.9194 309.3202 -88247.8894 -52745.0280 309.9844 -12262.8260 -171.1287 456015.5915 -0.9622 -7.6613 SMD 2826700 -23.0037 -4.11439 -23.352 0 -0 32.1706 PRESSURE: 2826700 -11027.2 94.3114 193.048 94.3114 -11329.1 -185.639 194.524 -178.22 -13352.7 GPRESSURE: 2826700 818.957 54.1131 84.0079 -78.5126 567.076 -11.8263 178.841 1.19681 -1128.16 PRESSAVG: 2826700 733.443 -65.6341 124.017 -65.6341 430.702 40.9023 125.874 47.4708 -1195.68 GPRESSAVG: 2826700 729.557 -65.6297 142.882 -55.3672 428.668 49.0858 102.214 44.014 -1184.6 ENERGY: 2826700 6398.5593 12058.5488 4963.0884 253.2437 -113005.2070 1133.6314 0.2716 0.0000 35263.6139 -52934.2499 308.9579 -88197.8638 -52748.3378 309.3071 -11902.9898 85.9579 456218.5675 -10.5110 -8.7925 SMD 2826800 -22.7181 -4.05291 -23.3209 0 -0 29.9364 PRESSURE: 2826800 -11645.4 168.842 408.172 168.842 -10811 -115.293 415.469 -110.04 -13163.1 GPRESSURE: 2826800 571.897 -50.2135 400.034 -56.1714 945.626 55.6017 327.472 151.967 -1106.4 PRESSAVG: 2826800 612.037 -43.4802 154.531 -43.4802 625.799 34.106 157.489 39.4321 -1139.07 GPRESSAVG: 2826800 621.722 -46.3045 149.942 -50.7024 620.57 40.1848 179.828 39.5597 -1134.82 ENERGY: 2826800 6420.2983 12124.3489 4948.0289 252.5145 -113126.0100 1212.9698 0.8840 0.0000 35236.7098 -52930.2559 308.7221 -88166.9657 -52740.7636 309.2048 -11873.1765 137.0400 456374.0440 32.9231 35.8242 SMD 2826900 -22.6485 -4.2007 -22.9067 0 -0 1.09107 PRESSURE: 2826900 -11631.8 -278.634 382.733 -278.634 -11274.2 -265.925 389.055 -269.139 -13065.2 GPRESSURE: 2826900 791.764 -161.639 172.567 -128.605 708.422 -220.413 261.942 19.8458 -804.878 PRESSAVG: 2826900 464.561 -156.01 148.051 -156.01 576.609 -18.4795 158.485 -14.6003 -1215.36 GPRESSAVG: 2826900 460.637 -164.489 141.561 -138.297 582.854 -17.6729 149.733 -22.6582 -1215 ENERGY: 2826900 6318.0009 12185.4854 4971.9817 239.3211 -113228.6634 1294.9022 1.1942 0.0000 35339.3203 -52878.4577 309.6211 -88217.7780 -52688.6076 308.9177 -11990.3918 231.7693 456494.8504 -58.0634 -57.1691 SMD 2827000 -22.6801 -4.57926 -22.7097 0 0 -12.6634 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2827000 -11849.6 -229.333 277.524 -229.333 -11509.9 64.1877 276.545 53.0128 -13359.3 GPRESSURE: 2827000 725.785 -198.062 130.85 -256.408 266.384 -0.587428 205.905 208.11 -1206.12 PRESSAVG: 2827000 463.805 -147.033 42.2057 -147.033 645.196 61.2638 45.7854 52.2282 -1176.01 GPRESSAVG: 2827000 473.352 -128.162 39.2139 -160.114 646.596 46.2104 49.8592 51.0987 -1185.26 TIMING: 2827000 CPU: 65763.7, 0.0233533/step Wall: 65763.7, 0.0233533/step, 20.5834 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2827000 6348.6707 12215.5920 5004.7181 241.4697 -113473.0808 1461.1733 0.6802 0.0000 35309.1862 -52891.5906 309.3571 -88200.7768 -52697.9641 309.4611 -12239.6166 -71.3185 457198.5067 -22.3368 -21.7692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2827000 WRITING COORDINATES TO DCD FILE AT STEP 2827000 WRITING COORDINATES TO RESTART FILE AT STEP 2827000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2827000 FINISHED WRITING RESTART VELOCITIES SMD 2827100 -22.8652 -4.52978 -22.4707 0 0 -29.3379 PRESSURE: 2827100 -11047.2 -43.0292 -2.59295 -43.0292 -11237.1 -70.9011 -12.6709 -85.0684 -13065.4 GPRESSURE: 2827100 856.005 -225.018 9.60065 -91.0615 571.361 -58.2092 -61.8695 -99.5468 -991.826 PRESSAVG: 2827100 570.686 -152.77 60.6511 -152.77 549.428 102.915 52.8084 89.0011 -1110.53 GPRESSAVG: 2827100 564.238 -156.4 62.7442 -153.051 550.662 108.793 55.8394 90.5671 -1106.78 ENERGY: 2827100 6312.0221 12215.8799 4961.4758 251.8520 -113321.1091 1415.4696 2.0845 0.0000 35227.7857 -52934.5395 308.6439 -88162.3252 -52745.7871 309.5366 -11783.2297 145.1802 457105.9032 3.1936 2.7079 SMD 2827200 -22.7715 -4.24901 -22.7586 0 0 -9.40436 PRESSURE: 2827200 -12060.3 -248.023 278.443 -248.023 -11247.5 347.168 282.244 334.682 -13180.9 GPRESSURE: 2827200 468.384 -242.607 253.496 -326.307 679.975 136.699 272.307 165.272 -1001 PRESSAVG: 2827200 577.136 -119.901 150.608 -119.901 472.875 69.2255 144.149 53.5552 -1052.65 GPRESSAVG: 2827200 581.956 -128.016 141.097 -117.718 476.404 66.4503 150.551 60.2057 -1050.06 ENERGY: 2827200 6441.7883 12270.2063 4933.8588 237.1920 -113126.5422 1232.9259 1.2293 0.0000 35074.0123 -52935.3291 307.2967 -88009.3414 -52752.2550 308.6242 -12162.8849 49.1194 456913.2838 -0.8812 2.7649 SMD 2827300 -22.9308 -4.73924 -23.3983 0 -0 34.972 PRESSURE: 2827300 -12105.8 -289.948 176.586 -289.948 -11892.2 168.078 171.125 156.674 -13013.6 GPRESSURE: 2827300 507.883 -191.913 360.409 -115.667 455.643 87.497 225.245 133.589 -1065.65 PRESSAVG: 2827300 559.867 -112.308 208.984 -112.308 396.167 96.9859 205.186 84.5894 -1028.01 GPRESSAVG: 2827300 555.897 -109.671 220.347 -119.984 394.826 98.7848 195.111 77.8376 -1029.9 ENERGY: 2827300 6433.5740 12224.1672 4950.0565 245.6607 -113036.7184 1061.0607 1.0018 0.0000 35127.2804 -52993.9172 307.7634 -88121.1976 -52813.2239 309.0770 -12337.2111 -34.0422 456277.2295 -23.9931 -26.3923 SMD 2827400 -23.078 -4.46539 -23.3433 0 -0 31.0809 PRESSURE: 2827400 -12153.6 -394.711 19.4937 -394.711 -11509.8 -338.107 5.32585 -350.572 -13209.1 GPRESSURE: 2827400 465.835 -170.229 52.6669 -246.194 663.581 -163.949 44.8061 -248.636 -1024.52 PRESSAVG: 2827400 577.103 -273.511 158.277 -273.511 572.847 -0.496024 149.407 -10.5332 -1108.27 GPRESSAVG: 2827400 576.444 -270.57 154.774 -260.368 567.914 -0.222038 153.995 -5.93713 -1109.81 ENERGY: 2827400 6362.6418 12267.0381 5027.8179 250.2903 -113362.5472 1229.4446 1.2587 0.0000 35294.6984 -52929.3573 309.2302 -88224.0557 -52747.8893 309.4546 -12290.8417 34.9643 455489.9042 13.8926 11.5168 SMD 2827500 -22.9594 -4.42325 -23.1562 0 -0 18.0066 PRESSURE: 2827500 -11656.1 -493.363 170.816 -493.363 -11244.5 32.74 169.3 25.8427 -13560.5 GPRESSURE: 2827500 541.809 -196.454 213.487 -246.256 475.956 -0.395043 141.852 1.58119 -1397.63 PRESSAVG: 2827500 615.755 -175.912 134.694 -175.912 566.833 33.9078 125.631 24.8434 -1168.98 GPRESSAVG: 2827500 607.951 -182.287 154.069 -174.351 568.442 41.3172 120.82 22.2206 -1170.52 ENERGY: 2827500 6355.8529 12238.7171 5006.4213 251.6958 -113175.9919 1158.7134 1.0546 0.0000 35293.2111 -52870.3257 309.2172 -88163.5368 -52687.4402 309.3553 -12153.6951 -126.6221 457336.2814 4.5356 1.9588 SMD 2827600 -22.6798 -4.79722 -23.0631 0 -0 11.4688 PRESSURE: 2827600 -11228.8 -327.009 36.4047 -327.009 -11419.2 208.088 41.6686 198.98 -13503.8 GPRESSURE: 2827600 554.723 -251.239 144.556 -291.342 479.141 7.15681 119.869 28.9019 -1270.73 PRESSAVG: 2827600 521.594 -172.561 194.305 -172.561 590.325 110.439 193.246 101.455 -1200.65 GPRESSAVG: 2827600 528.823 -171.662 178.856 -181.086 592.179 112.894 197.66 93.6226 -1195.7 ENERGY: 2827600 6307.5168 12160.0237 4968.4253 250.6905 -113286.2017 1298.1989 1.5877 0.0000 35441.1157 -52858.6431 310.5130 -88299.7588 -52670.3490 310.0110 -12050.6269 -78.9557 457087.2641 -29.5755 -24.9003 SMD 2827700 -22.79 -4.76258 -22.7111 0 0 -13.0542 PRESSURE: 2827700 -11641.2 -638.703 157.312 -638.703 -11080.5 -193.548 156.217 -203.154 -13123.6 GPRESSURE: 2827700 689.763 -459.804 244.14 -402.052 841.945 -30.4465 191.32 -38.2998 -1079.53 PRESSAVG: 2827700 617.851 -151.014 169.534 -151.014 681.26 64.7839 171.244 54.5448 -1237.98 GPRESSAVG: 2827700 619.587 -138.509 166.661 -163.67 683.214 52.4201 170.473 61.596 -1244.38 ENERGY: 2827700 6341.9348 12260.3756 5008.4753 253.8490 -113309.3172 1283.9237 0.8541 0.0000 35321.4168 -52838.4879 309.4643 -88159.9047 -52648.3991 309.6806 -11948.4536 150.7258 457706.2036 20.3762 19.4737 SMD 2827800 -22.7458 -4.76951 -23.1315 0 -0 16.0822 PRESSURE: 2827800 -11584.8 -488.103 -12.932 -488.103 -11232.5 -313.481 -15.0575 -329.5 -13566 GPRESSURE: 2827800 577.47 -347.343 71.6972 -309.128 830.978 -23.8427 99.0418 -52.3499 -1386.08 PRESSAVG: 2827800 584.167 -267.867 180.102 -267.867 701.443 8.84149 175.513 -3.11548 -1201.97 GPRESSAVG: 2827800 588.641 -270.606 187.171 -256.253 702.436 16.239 173.743 -4.59516 -1197.47 ENERGY: 2827800 6371.8128 12226.6254 5034.0551 242.6598 -113161.5237 1182.0102 1.3188 0.0000 35387.9383 -52715.1033 310.0471 -88103.0416 -52529.7143 310.2724 -12127.7724 7.4555 457476.7209 27.8811 31.2014 SMD 2827900 -23.2237 -4.46262 -23.0885 0 -0 13.0284 PRESSURE: 2827900 -11596 -558.816 79.8776 -558.816 -11667.4 -162.201 82.5058 -179 -13150.2 GPRESSURE: 2827900 692.614 -205.098 130.393 -245.947 376.469 -375.093 130.342 -148.739 -1164.27 PRESSAVG: 2827900 620.68 -170.534 116.179 -170.534 467.781 -35.1592 118.464 -51.9378 -1155.77 GPRESSAVG: 2827900 622.844 -184.677 114.024 -166.984 468.587 -42.6928 115.386 -49.0248 -1158.26 ENERGY: 2827900 6369.4185 12302.7487 5026.6761 244.8268 -112968.3051 1006.5237 1.7126 0.0000 35344.3225 -52672.0762 309.6650 -88016.3987 -52491.6581 310.7924 -12137.8684 -31.7307 456939.2084 -22.4379 -22.2761 SMD 2828000 -23.5643 -4.46823 -23.4577 0 -0 38.6114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2828000 -12088.6 -465.834 463.56 -465.834 -11785.7 -4.44897 447.947 -14.7423 -13069.8 GPRESSURE: 2828000 535.551 -231.681 206.962 -142.727 305.126 -31.5726 300.3 -237.926 -1032.26 PRESSAVG: 2828000 521.793 -139.477 150.979 -139.477 377.093 -52.4535 144.36 -66.7523 -1009.71 GPRESSAVG: 2828000 516.951 -134.255 143.38 -151.28 374.502 -52.501 154.043 -66.4327 -1012.43 TIMING: 2828000 CPU: 65787, 0.0233133/step Wall: 65787, 0.0233133/step, 20.5416 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2828000 6392.7088 12270.9918 5001.5057 265.3146 -113042.8342 1069.9483 1.0805 0.0000 35339.2376 -52702.0468 309.6204 -88041.2845 -52521.9543 310.1546 -12314.6821 -63.8596 456666.1868 -36.9418 -40.3272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2828000 WRITING COORDINATES TO DCD FILE AT STEP 2828000 WRITING COORDINATES TO RESTART FILE AT STEP 2828000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2828000 FINISHED WRITING RESTART VELOCITIES SMD 2828100 -23.7026 -4.44219 -23.4221 0 -0 36.0664 PRESSURE: 2828100 -11668.3 -448.997 432.977 -448.997 -11441.2 403.246 420.475 399.809 -13379.4 GPRESSURE: 2828100 540.2 -166.302 348.923 -233.067 507.648 318.468 126.364 372.998 -1343.98 PRESSAVG: 2828100 589.675 -179.759 212.9 -179.759 526.249 13.8566 199.832 4.78448 -1084.21 GPRESSAVG: 2828100 584.393 -173.161 229.832 -169.944 529.634 7.80297 191.498 6.90391 -1084.21 ENERGY: 2828100 6343.1081 12202.0596 4993.5440 252.3820 -113318.7428 1246.6295 1.2300 0.0000 35491.2372 -52788.5524 310.9521 -88279.7896 -52598.7095 310.6119 -12162.9436 -98.7121 455883.1735 10.5710 9.9400 SMD 2828200 -23.0732 -4.36701 -22.8377 0 0 -4.60909 PRESSURE: 2828200 -11135.1 33.6563 237.172 33.6563 -11175.4 133.056 236.654 126.775 -13162.6 GPRESSURE: 2828200 826.081 126.033 386.789 315.952 815.34 178.938 334.686 137.887 -998.417 PRESSAVG: 2828200 510.089 -127.085 109.081 -127.085 567.282 56.856 103.165 55.6246 -1119.68 GPRESSAVG: 2828200 518.849 -138.543 103.906 -125.08 560.418 66.7663 102.707 56.7551 -1115.86 ENERGY: 2828200 6351.2278 12265.6317 5035.9961 236.9437 -113295.0679 1286.1837 0.9932 0.0000 35208.9496 -52909.1421 308.4789 -88118.0917 -52724.6671 310.1161 -11824.3641 214.3348 456132.0246 -14.1038 -12.1959 LDB: ============= START OF LOAD BALANCING ============== 65836 LDB: ============== END OF LOAD BALANCING =============== 65836 SMD 2828300 -22.7992 -4.32482 -22.6817 0 0 -15.5161 PRESSURE: 2828300 -11437.7 -493.176 173.755 -493.176 -11620.4 129.273 171.68 113.281 -13461.2 GPRESSURE: 2828300 805.783 -265.561 57.3321 -269.966 512.293 96.7321 263.6 120.011 -1226.6 PRESSAVG: 2828300 563.314 -188.976 152.62 -188.976 539.993 103.648 151.474 93.406 -1125.34 GPRESSAVG: 2828300 552.606 -193.179 152.991 -189.844 549.229 98.0469 159.863 94.6326 -1126.01 ENERGY: 2828300 6358.5577 12308.9886 5061.3934 247.0502 -113319.1569 1196.1402 2.4771 0.0000 35315.1464 -52829.4034 309.4093 -88144.5499 -52642.3379 309.9019 -12173.0658 30.4910 456229.2594 -7.3447 -8.0589 LDB: ============= START OF LOAD BALANCING ============== 65838.4 LDB: TIME 65838.4 LOAD: AVG 1.54255 MAX 1.59671 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25838 LDB: TIME 65838.4 LOAD: AVG 1.54255 MAX 1.59671 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25838 LDB: ============== END OF LOAD BALANCING =============== 65838.4 SMD 2828400 -23.1288 -4.55003 -23.2903 0 -0 26.7006 PRESSURE: 2828400 -12038.6 -272.6 151.861 -272.6 -11576 169.358 139.564 151.991 -13692.8 GPRESSURE: 2828400 183.985 -54.553 42.0795 -18.6415 228.709 333.307 -32.3329 239.965 -1638.9 PRESSAVG: 2828400 663.212 -66.2375 162.639 -66.2375 443.065 74.1287 149.603 57.3717 -1111.97 GPRESSAVG: 2828400 671.999 -62.3663 154.682 -81.451 437.123 78.9366 139.283 54.7939 -1114.15 ENERGY: 2828400 6438.8977 12370.0830 5052.2477 254.9308 -113053.9565 879.8887 1.7414 0.0000 35173.8558 -52882.3116 308.1714 -88056.1674 -52701.9036 309.6631 -12435.7905 -408.7344 456448.4321 -1.8984 -1.6748 SMD 2828500 -23.0678 -4.11343 -23.3586 0 -0 31.3772 PRESSURE: 2828500 -11543.1 -149.787 209.53 -149.787 -11646.8 3.21298 187.102 -13.7153 -13200.4 GPRESSURE: 2828500 668.113 -259.788 49.0389 -194.373 456.097 105.917 182.804 23.7647 -1254.4 PRESSAVG: 2828500 695.349 -83.8869 210.31 -83.8869 485.492 94.1993 188.452 80.3596 -1125.71 GPRESSAVG: 2828500 696.261 -70.0076 218 -79.0835 479.018 101.133 197.779 67.3529 -1116.86 ENERGY: 2828500 6413.6726 12210.0986 5037.7134 260.3844 -113100.3501 1053.4090 2.5548 0.0000 35191.2718 -52931.2454 308.3240 -88122.5172 -52743.5148 309.2806 -12130.1040 -43.3970 456832.0968 18.3764 19.4728 SMD 2828600 -23.2964 -4.47926 -23.229 0 -0 22.3059 PRESSURE: 2828600 -11780.5 -27.2351 394.517 -27.2351 -11968.2 105.043 378.915 84.5787 -13145.8 GPRESSURE: 2828600 567.681 -141.474 108.999 -150.359 522.039 79.0394 287.134 22.7233 -1209.61 PRESSAVG: 2828600 526.773 -131.988 158.927 -131.988 438.052 25.8023 138.529 5.89195 -974.144 GPRESSAVG: 2828600 528.078 -140.194 154.926 -141.989 456.226 17.4343 145.644 22.0027 -988.827 ENERGY: 2828600 6349.3813 12295.5195 5018.0263 240.2569 -113055.4236 1001.2258 3.2036 0.0000 35252.5470 -52895.2632 308.8609 -88147.8102 -52703.4628 309.5478 -12298.1708 -39.9646 456554.8339 -3.1060 -1.5075 SMD 2828700 -23.1968 -4.3529 -23.2828 0 -0 25.9738 PRESSURE: 2828700 -11713.1 -93.9028 208.831 -93.9028 -11580.9 139.192 207.099 112.346 -13131.1 GPRESSURE: 2828700 606.247 -105.355 181.561 -138.717 764.103 116.29 -13.4011 131.404 -1029.97 PRESSAVG: 2828700 625.973 -72.9496 160.086 -72.9496 629.64 129.59 150.383 106.466 -1187.29 GPRESSAVG: 2828700 622.651 -70.0668 160.798 -64.222 613.971 126.399 137.173 104.191 -1177.11 ENERGY: 2828700 6400.8723 12280.2262 5013.5177 248.7991 -113262.4703 1292.4196 3.5599 0.0000 35236.1684 -52786.9071 308.7174 -88023.0755 -52604.9225 309.5984 -12141.6991 113.4588 456364.5742 22.7753 19.8369 SMD 2828800 -22.9744 -4.01165 -23.307 0 -0 27.5803 PRESSURE: 2828800 -12184.8 -114.604 190.277 -114.604 -11590.1 345.512 191.208 325.306 -13277.4 GPRESSURE: 2828800 135.977 -401.333 -62.9119 -136.736 522.804 246.252 148.368 289.118 -1291.22 PRESSAVG: 2828800 551.722 -84.4388 179.494 -84.4388 655.122 100.267 180.422 78.7648 -1087.34 GPRESSAVG: 2828800 556.029 -89.3312 171.842 -83.938 646.123 101.93 182.662 74.3576 -1094.23 ENERGY: 2828800 6380.6950 12293.4895 4966.9952 233.7478 -112824.9644 1025.1188 2.6401 0.0000 35268.4830 -52653.7949 309.0005 -87922.2779 -52472.6671 310.0300 -12350.7782 -210.8116 457520.8077 39.8343 35.9742 SMD 2828900 -22.6765 -4.16792 -23.1137 0 -0 14.0843 PRESSURE: 2828900 -11733.4 212.684 189.3 212.684 -11492.4 61.4035 183.176 51.1764 -12985.2 GPRESSURE: 2828900 495.479 115.279 2.7937 75.1534 558.019 -51.0034 154.261 -51.946 -1257.8 PRESSAVG: 2828900 558.186 -132.993 133.115 -132.993 508.342 181.218 126.851 167.184 -1190.38 GPRESSAVG: 2828900 544.757 -130.942 135.121 -131.774 513.147 187.699 140.038 173.146 -1186.04 ENERGY: 2828900 6427.7212 12154.1167 4983.1180 248.9391 -113064.6830 1261.4630 1.1592 0.0000 35313.3153 -52674.8503 309.3933 -87988.1657 -52497.6368 310.4295 -12070.3473 -68.1007 456807.8640 -41.2840 -42.7105 SMD 2829000 -22.6373 -4.55798 -23.5872 0 -0 46.9149 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2829000 -11380.4 -19.751 604.322 -19.751 -11974.6 18.6319 601.881 9.26578 -12872.7 GPRESSURE: 2829000 749.533 21.295 354.899 -62.1387 247.29 245.49 262.004 242.742 -1068.81 PRESSAVG: 2829000 668.447 -74.8742 245.102 -74.8742 535.603 162.167 243.666 153.545 -1189.41 GPRESSAVG: 2829000 669.954 -79.3193 251.093 -65.5129 547.552 157.797 232.098 142.721 -1191.13 TIMING: 2829000 CPU: 65810.3, 0.0232823/step Wall: 65810.3, 0.0232823/step, 20.5079 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2829000 6439.8063 12106.1835 5076.2709 244.5734 -113112.4344 1134.3501 0.5013 0.0000 35275.8762 -52834.8728 309.0653 -88110.7491 -52645.1839 309.4884 -12075.8959 -23.9971 457354.0801 4.8783 8.7907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2829000 WRITING COORDINATES TO DCD FILE AT STEP 2829000 WRITING COORDINATES TO RESTART FILE AT STEP 2829000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2829000 FINISHED WRITING RESTART VELOCITIES SMD 2829100 -22.6288 -4.60467 -23.4669 0 -0 38.4821 PRESSURE: 2829100 -12197.4 -282.048 406.984 -282.048 -11749.9 259.237 413.336 242.455 -13737.4 GPRESSURE: 2829100 121.444 -210.172 508.923 -196.425 277.067 179.511 219.372 186.269 -1792.26 PRESSAVG: 2829100 536.96 -67.237 307.427 -67.237 533.892 84.0702 308.629 68.7352 -1148.94 GPRESSAVG: 2829100 537.751 -69.0503 307.001 -72.5469 525.628 86.2543 307.917 77.4188 -1136.46 ENERGY: 2829100 6348.6750 12366.6115 5009.2082 224.7716 -113100.1902 1120.8541 0.8446 0.0000 35217.8063 -52811.4189 308.5565 -88029.2252 -52620.8739 309.0271 -12561.5407 -464.5839 458121.1166 -26.0285 -24.3609 SMD 2829200 -22.2744 -4.65143 -23.3926 0 -0 33.2522 PRESSURE: 2829200 -11792.2 -271.387 95.4155 -271.387 -11180.7 635.645 91.7635 622.756 -12530.5 GPRESSURE: 2829200 859.361 -175.983 238.93 -72.9615 992.828 464.324 303.96 514.64 -594.632 PRESSAVG: 2829200 504.193 -48.861 224.027 -48.861 571.458 173.713 231.23 159.093 -1010.8 GPRESSAVG: 2829200 520.72 -44.1958 226.36 -51.1894 566.33 179.367 233.107 154.455 -1019.23 ENERGY: 2829200 6356.3265 12356.5399 5015.3894 230.3508 -113583.4949 1580.8947 0.8972 0.0000 35205.2629 -52837.8336 308.4466 -88043.0964 -52661.5305 310.2099 -11834.4770 419.1855 457020.5615 21.6175 22.6056 SMD 2829300 -22.3437 -4.41702 -23.0397 0 -0 8.66074 PRESSURE: 2829300 -12038.4 -288.03 474.473 -288.03 -11833.1 100.422 474.421 99.1278 -13538.7 GPRESSURE: 2829300 312.861 -158.334 505.792 -134.292 361.133 -63.345 307.4 -8.01038 -1478.1 PRESSAVG: 2829300 557.578 -24.5759 250.426 -24.5759 513.414 198.495 245.701 192.611 -1127.86 GPRESSAVG: 2829300 553.288 -22.0221 259.103 -24.8698 521.632 205.929 245.84 174.871 -1127.15 ENERGY: 2829300 6415.6043 12298.1796 4972.8931 239.6915 -113335.9617 1285.9746 0.4833 0.0000 35274.3415 -52848.7938 309.0518 -88123.1353 -52667.8821 309.8749 -12470.0518 -268.0357 456678.0369 -18.9559 -17.4102 SMD 2829400 -22.5519 -3.93221 -23.2241 0 -0 21.4064 PRESSURE: 2829400 -11591.4 160.166 39.3317 160.166 -10969 -83.3937 36.5166 -93.2533 -13041.5 GPRESSURE: 2829400 692.206 294.774 309.718 78.3281 972.263 61.1185 296.488 -118.601 -1012.3 PRESSAVG: 2829400 639.294 -86.7142 248.476 -86.7142 569.836 111.598 246.554 109.27 -1244.07 GPRESSAVG: 2829400 631.804 -83.8322 244.113 -75.73 572.784 101.427 242.932 128.608 -1239.9 ENERGY: 2829400 6357.0661 12208.5316 5023.6958 242.7736 -113175.6264 1326.8922 0.9204 0.0000 35248.9224 -52766.8242 308.8291 -88015.7466 -52581.9077 309.9717 -11867.2712 217.3898 456339.1591 -11.6461 -11.7715 SMD 2829500 -22.809 -3.4558 -23.6395 0 -0 50.1993 PRESSURE: 2829500 -11107.1 -238.809 -177.537 -238.809 -11369 -346.604 -188.562 -361.4 -13385.6 GPRESSURE: 2829500 1188.64 -169.183 -93.408 -135.057 775.058 -49.1669 -1.8686 -241.093 -966.623 PRESSAVG: 2829500 588.615 -89.7504 188.313 -89.7504 544.675 47.6301 183.044 31.7614 -1152.09 GPRESSAVG: 2829500 577.367 -101.779 182.322 -94.6855 541.091 45.4649 182.762 30.6907 -1151.58 ENERGY: 2829500 6390.4474 12305.3223 4996.8482 250.3736 -113248.4381 1288.6846 1.1069 0.0000 35164.5283 -52851.1268 308.0897 -88015.6551 -52661.5369 309.5959 -11953.9091 332.3588 456141.1987 -6.2662 -11.0410 SMD 2829600 -23.1616 -3.23145 -23.7079 0 -0 54.8823 PRESSURE: 2829600 -12084.7 -399.716 71.311 -399.716 -11945.2 262.054 58.5187 251.839 -13683.9 GPRESSURE: 2829600 106.306 -111.613 95.514 70.0576 322.255 191.234 147.935 105.647 -1670.74 PRESSAVG: 2829600 620.778 -57.1844 166.39 -57.1844 429.943 -3.92648 152.135 -14.5719 -1182.41 GPRESSAVG: 2829600 629.53 -42.0154 166.938 -64.5211 428.389 0.83012 146.258 -11.0788 -1183.48 ENERGY: 2829600 6386.4175 12254.3015 5006.8234 257.7447 -113063.0729 1224.8456 1.2435 0.0000 35112.8024 -52818.8943 307.6365 -87931.6967 -52642.7713 309.8164 -12571.2703 -414.0594 457885.4231 -43.8951 -41.8548 SMD 2829700 -22.8499 -3.82375 -23.5698 0 -0 45.2179 PRESSURE: 2829700 -11164.8 -784.535 202.08 -784.535 -11782.3 174.524 192.922 169.668 -13061.5 GPRESSURE: 2829700 735.585 -320.584 196.389 -541.932 498.951 89.9154 252.744 -40.1029 -1029.92 PRESSAVG: 2829700 687.791 -140.807 253.458 -140.807 438.203 71.4427 243.018 63.5752 -1130.71 GPRESSAVG: 2829700 688.454 -144.547 257.918 -137.238 444.469 56.2913 249.309 63.1467 -1139.47 ENERGY: 2829700 6414.8157 12295.4644 5000.8449 276.9623 -113359.2110 1266.5367 0.9241 0.0000 35213.8289 -52889.8340 308.5217 -88103.6629 -52702.0594 309.4012 -12002.8593 68.2039 456272.9042 -1.5714 -2.1829 SMD 2829800 -22.9405 -4.43684 -23.4255 0 -0 35.1242 PRESSURE: 2829800 -11984 -187.071 618.562 -187.071 -12380 329.827 621.584 319.366 -13424 GPRESSURE: 2829800 146.305 -6.44009 305.945 -55.1953 -209.615 91.6237 288.46 312.555 -1222.94 PRESSAVG: 2829800 655.457 -183.098 190.811 -183.098 441.581 76.0625 188.99 69.7746 -1083.63 GPRESSAVG: 2829800 660.548 -192.021 186.785 -181.123 446.513 86.5706 184.859 74.6016 -1087.16 ENERGY: 2829800 6383.9146 12345.5427 4984.4814 263.0274 -113099.2272 1007.1545 0.5889 0.0000 35165.2550 -52949.2627 308.0961 -88114.5177 -52758.6249 309.4804 -12596.0003 -428.7512 457443.1750 4.4700 6.6330 SMD 2829900 -23.2522 -4.29744 -23.5512 0 -0 43.7849 PRESSURE: 2829900 -11361.5 89.859 226.98 89.859 -12415.3 -72.442 218.833 -74.6157 -13554.1 GPRESSURE: 2829900 1318.99 -30.4984 79.4387 -1.11702 314.612 -258.39 144.179 -213.539 -1053.26 PRESSAVG: 2829900 733.437 -99.8809 143.955 -99.8809 393.657 34.4136 142.93 26.0875 -1188.73 GPRESSAVG: 2829900 730.416 -85.8617 142.14 -100.884 384.082 41.876 146.203 21.1973 -1179.73 ENERGY: 2829900 6338.1679 12212.4245 4973.8336 242.1490 -113642.3552 1415.7384 0.3798 0.0000 35478.8687 -52980.7933 310.8438 -88459.6620 -52795.0596 309.7460 -12443.6442 193.4458 456329.7516 -20.5449 -21.7438 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2830000 -22.975 -4.133 -23.5983 0 -0 46.9853 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2830000 -11148.9 -123.889 470.253 -123.889 -11432.7 -242.991 468.907 -251.713 -12493.6 GPRESSURE: 2830000 1261.54 54.4629 249.309 -53.2062 1050.23 -220.47 332.682 -206.936 -613.567 PRESSAVG: 2830000 709.884 -148.106 177.024 -148.106 496.611 43.3618 173.687 37.7403 -1198.45 GPRESSAVG: 2830000 712.058 -158.881 172.979 -155.721 490.205 36.3014 178.3 33.5873 -1205.41 TIMING: 2830000 CPU: 65833.5, 0.0232416/step Wall: 65833.5, 0.0232416/step, 20.4655 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830000 6337.1807 12236.2447 4969.2409 238.2002 -113611.1630 1586.6697 0.6256 0.0000 35189.8406 -53053.1606 308.3115 -88243.0012 -52875.0306 309.6101 -11691.7131 566.0699 456412.0313 2.6820 -1.0484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2830000 WRITING COORDINATES TO DCD FILE AT STEP 2830000 WRITING COORDINATES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART VELOCITIES SMD 2830100 -22.9061 -4.54398 -23.2078 0 -0 19.7846 PRESSURE: 2830100 -12369.4 -14.2529 300.324 -14.2529 -11815.2 110.919 292.74 95.19 -13382.8 GPRESSURE: 2830100 30.63 -52.75 199.103 -163.867 327.096 71.5232 106.9 -60.5243 -1572.45 PRESSAVG: 2830100 711.187 -142.215 124.138 -142.215 540.766 43.7476 118.43 30.6709 -1249.69 GPRESSAVG: 2830100 708.424 -132.277 129.78 -137.592 540.241 40.8319 115.63 27.3474 -1246.9 ENERGY: 2830100 6434.8329 12200.8497 4971.8142 248.2443 -113302.3338 1277.7197 1.2207 0.0000 35179.7113 -52987.9410 308.2228 -88167.6523 -52804.2569 309.1857 -12522.4734 -404.9072 456654.2930 0.7558 0.5871 SMD 2830200 -23.1165 -4.49709 -23.6089 0 -0 47.5835 PRESSURE: 2830200 -11612.2 -232.645 208.477 -232.645 -11943.1 17.2438 208.951 1.65496 -13093.8 GPRESSURE: 2830200 682.029 -50.8628 259.048 -207.608 440.046 -53.5541 154.691 -64.7669 -958.421 PRESSAVG: 2830200 632.741 -123.254 157.341 -123.254 580.189 63.616 154.304 47.7416 -1191.6 GPRESSAVG: 2830200 633.296 -128.162 156.622 -119.748 593.427 69.333 154.224 59.6812 -1188.05 ENERGY: 2830200 6401.1479 12497.6284 4998.1676 269.3641 -113673.3528 1465.8348 0.9870 0.0000 35041.4246 -52998.7985 307.0112 -88040.2231 -52820.6085 309.0866 -12216.3584 54.5513 457024.5898 7.1089 12.8906 SMD 2830300 -22.985 -4.19293 -23.7257 0 -0 55.6306 PRESSURE: 2830300 -11775.6 -683.447 65.6705 -683.447 -11222.5 333.839 69.0741 317.757 -13380.2 GPRESSURE: 2830300 768.677 -446.949 99.8892 -329.489 822.865 170.261 226.113 186.501 -1133.94 PRESSAVG: 2830300 671.286 -95.6225 85.3085 -95.6225 495.24 114.003 87.1592 97.7348 -1268.33 GPRESSAVG: 2830300 667.396 -103.592 82.6675 -92.0137 489.182 110.569 92.2304 87.1057 -1269.73 ENERGY: 2830300 6367.6990 12126.9918 4993.2808 240.3226 -113478.9159 1509.7323 0.5728 0.0000 35154.8052 -53085.5114 308.0045 -88240.3166 -52902.4547 309.0155 -12126.0955 152.5351 456506.9454 -33.9347 -37.7167 SMD 2830400 -22.5912 -4.12127 -23.4408 0 -0 35.7676 PRESSURE: 2830400 -11801.9 -502.219 171.74 -502.219 -11900.1 200.971 163.707 186.92 -13641.6 GPRESSURE: 2830400 705.672 -407.378 109.26 -312.572 282.682 37.2485 113.139 69.924 -1290.81 PRESSAVG: 2830400 710.372 -243.503 102.912 -243.503 585.998 210.238 98.7123 193.302 -1273.51 GPRESSAVG: 2830400 716.191 -232.299 109.914 -248.627 586.291 209.944 92.9194 194.945 -1279.39 ENERGY: 2830400 6308.6835 12208.3424 5013.0555 239.5537 -113344.4218 1141.8572 0.6619 0.0000 35345.8970 -53086.3705 309.6788 -88432.2675 -52905.6065 308.6489 -12447.8836 -100.8185 455983.2413 7.6183 7.6991 SMD 2830500 -22.5546 -4.0545 -23.3793 0 -0 31.4282 PRESSURE: 2830500 -11661 -346.045 -283.405 -346.045 -11735.8 331.205 -289.962 317.21 -13451.1 GPRESSURE: 2830500 618.823 -218.412 -37.8246 -187.579 320.145 207.08 -82.1824 174.227 -1333.33 PRESSAVG: 2830500 698.111 -136.515 93.061 -136.515 443.627 138.874 87.1864 125.94 -1131.21 GPRESSAVG: 2830500 695.714 -141.571 88.5473 -123.817 437.911 134.485 97.847 129.799 -1123.4 ENERGY: 2830500 6376.0609 12063.0247 5052.9185 253.6983 -113017.6708 962.2735 0.5794 0.0000 35211.1970 -53097.9184 308.4986 -88309.1154 -52911.0346 308.7006 -12282.6406 -131.4550 455679.4196 3.5089 3.4095 SMD 2830600 -23.0862 -3.97006 -23.3973 0 -0 32.6084 PRESSURE: 2830600 -11504.5 -556.13 -3.49075 -556.13 -11239.2 254.49 -7.27979 246.915 -13578.5 GPRESSURE: 2830600 602.049 -294.843 115.881 -175.586 597.336 217.014 142.236 100.723 -1496.15 PRESSAVG: 2830600 733.372 -70.6142 72.6354 -70.6142 387.147 193.445 62.6435 184.16 -1135.55 GPRESSAVG: 2830600 731.303 -71.2526 73.7215 -84.708 389.19 192.502 57.3187 185.872 -1143.26 ENERGY: 2830600 6328.0043 12223.0216 5010.2339 259.1634 -113078.0228 1040.2192 0.3799 0.0000 35188.1406 -53028.8599 308.2966 -88217.0005 -52849.6118 308.6520 -12107.3948 -98.9232 455065.7585 -5.0114 -7.5882 SMD 2830700 -23.0626 -4.12826 -23.4175 0 -0 33.9425 PRESSURE: 2830700 -10735.4 -413.846 -17.6329 -413.846 -11005.4 298.353 -35.2988 285.426 -12772 GPRESSURE: 2830700 1493.66 -233.385 185.14 -320.09 1134.37 55.1245 110.328 82.9066 -553.628 PRESSAVG: 2830700 727.522 -190.364 79.3882 -190.364 463.046 186.936 69.975 177.993 -1264.28 GPRESSAVG: 2830700 722.265 -194.555 78.5044 -182.05 468.594 179.578 72.5552 180.13 -1255.07 ENERGY: 2830700 6280.5137 12226.0867 5046.1109 257.3088 -113307.3185 1180.2896 1.1440 0.0000 35264.8931 -53050.9716 308.9691 -88315.8647 -52867.3373 308.8013 -11504.2516 691.4674 454594.4863 -24.5711 -21.4039 SMD 2830800 -22.7493 -4.29114 -23.4612 0 -0 36.9097 PRESSURE: 2830800 -11229.9 -225.38 358.242 -225.38 -11923.4 489.93 346.953 481.801 -13609 GPRESSURE: 2830800 1035.78 -148.647 383.291 -137.884 128.83 360.87 266.171 385.937 -1351.01 PRESSAVG: 2830800 730.033 -193.017 152.328 -193.017 535.636 261.465 135.539 250.032 -1205.45 GPRESSAVG: 2830800 732.885 -182.769 159.56 -199.088 532.394 270.299 126.379 244.757 -1213.66 ENERGY: 2830800 6380.3180 12200.1026 4970.0681 263.7770 -113116.7632 1086.4619 0.3972 0.0000 35135.9762 -53079.6622 307.8396 -88215.6384 -52900.0013 308.7286 -12254.0999 -62.1327 455967.6948 20.0742 17.2063 SMD 2830900 -22.725 -4.50042 -23.2139 0 -0 19.6529 PRESSURE: 2830900 -11621.7 -329.939 -6.99422 -329.939 -11492.6 335.425 -8.83926 324.214 -13318 GPRESSURE: 2830900 668.577 -260.421 -115.929 -344.788 521.6 153.015 29.5298 319.452 -1293.54 PRESSAVG: 2830900 694.755 -150.649 166.181 -150.649 597.722 129.172 158.423 120.325 -1230.51 GPRESSAVG: 2830900 694.443 -164.234 157.831 -149.067 592.405 138.105 159.215 122.476 -1232.09 ENERGY: 2830900 6362.7356 12223.7708 5048.6075 251.5519 -113254.0989 1071.9045 0.8610 0.0000 35154.4471 -53140.2204 308.0014 -88294.6675 -52953.4117 308.7519 -12144.0883 -34.4528 455674.3157 20.6574 18.2523 SMD 2831000 -22.7759 -5.00041 -23.2332 0 -0 20.9264 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2831000 -11731.1 -631.185 -221.421 -631.185 -11838.2 453.384 -239.578 443.134 -13090.2 GPRESSURE: 2831000 321.238 -382.778 -193.811 -302.275 437.082 294.393 -58.2794 231.51 -1413.91 PRESSAVG: 2831000 770.143 -233.738 28.9699 -233.738 397.632 196.25 16.2828 186.293 -1170.97 GPRESSAVG: 2831000 770.558 -224.529 38.5381 -228.142 402.957 188.571 18.7637 186.8 -1168.62 TIMING: 2831000 CPU: 65856.7, 0.023248/step Wall: 65856.7, 0.023248/step, 20.4647 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2831000 6432.1876 12131.6843 5009.2317 249.7101 -112995.6318 899.3012 1.1641 0.0000 35075.4765 -53196.8763 307.3095 -88272.3528 -53014.6578 308.6225 -12219.8653 -218.5307 456377.6550 -1.0644 1.6332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2831000 WRITING COORDINATES TO DCD FILE AT STEP 2831000 WRITING COORDINATES TO RESTART FILE AT STEP 2831000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2831000 FINISHED WRITING RESTART VELOCITIES SMD 2831100 -22.7741 -4.94658 -23.5991 0 -0 46.2768 PRESSURE: 2831100 -10819.4 -316.778 -276.22 -316.778 -11653.8 240.872 -280.102 230.578 -12695.9 GPRESSURE: 2831100 1256.47 -269.108 -146.133 -131.08 473.638 57.3659 105.543 295.38 -789.415 PRESSAVG: 2831100 622.056 -270.21 7.66657 -270.21 575 158.348 -4.56878 147.696 -1181.46 GPRESSAVG: 2831100 624.549 -260.888 7.42149 -275.647 575.737 164.916 -0.845302 144.993 -1180.73 ENERGY: 2831100 6296.4298 12323.0872 4948.8583 244.0645 -113416.0028 1207.2224 2.1485 0.0000 35134.0692 -53260.1229 307.8229 -88394.1922 -53077.8741 308.3177 -11723.0050 313.5647 455432.5925 5.2002 6.5186 SMD 2831200 -23.1342 -4.95952 -23.4174 0 -0 33.5886 PRESSURE: 2831200 -12246.1 -117.527 -200.801 -117.527 -11968.3 210.943 -194.23 189.363 -14234.4 GPRESSURE: 2831200 25.6494 86.9094 -85.4089 -9.03101 -99.9008 123.45 -212.767 68.7864 -1861.1 PRESSAVG: 2831200 836.481 -168.174 75.458 -168.174 431.131 112.928 76.2322 97.1361 -1293.39 GPRESSAVG: 2831200 846.565 -177.677 65.3512 -172.877 423.458 107.296 78.1243 100.045 -1293.4 ENERGY: 2831200 6293.0994 12222.4052 4967.7833 250.7996 -113459.5350 1126.2034 1.9547 0.0000 35322.3773 -53274.9121 309.4727 -88597.2894 -53085.8750 308.8444 -12816.3027 -645.1169 455615.7129 -8.5917 -7.7932 SMD 2831300 -23.3704 -5.01199 -23.4222 0 -0 33.8502 PRESSURE: 2831300 -11867.9 -191.989 240.702 -191.989 -11574.4 -91.9146 238.267 -117.72 -13263 GPRESSURE: 2831300 676.019 -171.364 -43.8111 -112.565 536.516 -33.1762 151.628 -46.2368 -1083.04 PRESSAVG: 2831300 589.549 -187.133 68.6679 -187.133 477.172 171.963 69.7036 147.618 -1028.42 GPRESSAVG: 2831300 580.09 -189.973 73.6323 -183.582 486.716 171.924 65.8635 145.294 -1025.36 ENERGY: 2831300 6354.3955 12180.8830 5019.8281 248.1857 -113293.4979 988.5983 1.8243 0.0000 35305.4978 -53194.2853 309.3248 -88499.7830 -53008.2082 309.3933 -12235.1063 43.1648 455782.7169 12.7687 13.8163 SMD 2831400 -23.3032 -4.60621 -23.6978 0 -0 52.9263 PRESSURE: 2831400 -11566.7 -304.415 176.145 -304.415 -11638.3 152.124 177.453 149.153 -13419.1 GPRESSURE: 2831400 754.064 -103.514 91.6705 -141.632 616.651 221.49 48.092 171.833 -1413.1 PRESSAVG: 2831400 710.747 -163.852 126.094 -163.852 579.05 183.598 126.652 167.78 -1208.88 GPRESSAVG: 2831400 714.319 -153.756 122.702 -162.259 578.583 182.855 123.02 170.263 -1210.57 ENERGY: 2831400 6422.7640 12271.9206 4997.2001 238.5947 -113271.8178 1181.5615 0.3385 0.0000 35024.4309 -53135.0075 306.8623 -88159.4384 -52954.7622 309.2410 -12208.0218 -14.1280 454988.4749 26.9733 27.4426 SMD 2831500 -23.187 -4.61713 -23.4622 0 -0 36.4877 PRESSURE: 2831500 -11608.2 -122.285 208.514 -122.285 -11713.8 179.921 209.266 176.116 -13605.1 GPRESSURE: 2831500 610.891 -31.4098 249.089 -36.3704 348.481 265.287 179.887 202.601 -1333.54 PRESSAVG: 2831500 784.471 -123.736 -34.3387 -123.736 538.743 140.138 -38.9638 140.976 -1226.73 GPRESSAVG: 2831500 777.582 -129.602 -24.3944 -117.188 527.228 141.303 -41.2639 137.218 -1219.94 ENERGY: 2831500 6378.5441 12274.4610 5012.8372 228.2887 -113114.1298 1013.6529 0.3082 0.0000 35119.4867 -53086.5509 307.6951 -88206.0376 -52906.2316 309.1596 -12309.0318 -124.7213 455119.6792 32.1606 28.2913 SMD 2831600 -23.0751 -4.98044 -23.3286 0 -0 27.1406 PRESSURE: 2831600 -11997.8 -406.373 -36.3478 -406.373 -11576.5 -157.778 -45.3525 -162.847 -13061.7 GPRESSURE: 2831600 364.042 -313.499 -65.3011 -244.772 362.668 -180.833 -108.955 -82.5542 -1146.36 PRESSAVG: 2831600 673.183 -147.073 52.4599 -147.073 479.968 204.79 47.4206 199.875 -1127.11 GPRESSAVG: 2831600 682.066 -142.125 55.0673 -160.069 486.317 200.001 42.9998 195.319 -1138.74 ENERGY: 2831600 6503.7075 12266.0436 4994.5661 251.8645 -113157.2900 990.9197 0.5193 0.0000 35216.1355 -52933.5336 308.5419 -88149.6691 -52758.0996 309.6147 -12211.9924 -139.8846 454877.0225 8.6785 9.8797 SMD 2831700 -22.8474 -4.77782 -23.3263 0 -0 26.9089 PRESSURE: 2831700 -11467.8 -10.8995 -20.4159 -10.8995 -11565.8 -89.2674 -28.0938 -87.765 -12798.2 GPRESSURE: 2831700 590.528 -5.02044 -92.8717 64.7757 418.543 -76.1264 87.2148 2.44868 -927.1 PRESSAVG: 2831700 623.55 -142.096 20.4452 -142.096 473.826 73.2769 9.4415 69.8928 -1100.84 GPRESSAVG: 2831700 620.767 -143.438 21.9887 -124.06 477.957 89.0291 10.388 75.7988 -1103.46 ENERGY: 2831700 6432.5705 12301.5087 4976.9403 260.6743 -113186.4740 1135.7320 0.1791 0.0000 35201.8146 -52877.0545 308.4164 -88078.8691 -52699.7196 309.4693 -11943.9503 27.3238 455243.0556 -1.1536 -1.5783 SMD 2831800 -22.7215 -4.62581 -23.4781 0 -0 37.3892 PRESSURE: 2831800 -10955.3 -469.046 -62.3643 -469.046 -11834.4 -198.047 -69.9432 -195.794 -13051.9 GPRESSURE: 2831800 961.117 -330.57 -56.2632 -366.862 688.274 -48.1756 -43.3118 -361.622 -876.137 PRESSAVG: 2831800 754.806 -32.2535 -5.52807 -32.2535 470.72 78.2137 -14.1357 80.2817 -1208.04 GPRESSAVG: 2831800 751.008 -37.8551 -15.0715 -54.0999 473.374 68.7291 -9.96841 79.8568 -1202.09 ENERGY: 2831800 6403.1188 12301.6790 4989.7558 245.5648 -112871.2247 1041.4813 0.2937 0.0000 35043.8501 -52845.4813 307.0324 -87889.3313 -52663.4886 309.4787 -11947.2254 257.7512 455193.3823 5.8274 7.4293 SMD 2831900 -22.8996 -4.81471 -23.4036 0 -0 32.1441 PRESSURE: 2831900 -11543.3 -76.7559 98.7578 -76.7559 -11504.8 282.937 85.3069 286.019 -13052.9 GPRESSURE: 2831900 651.865 18.8782 102.598 184.992 598.63 230.084 20.1258 183.877 -632.624 PRESSAVG: 2831900 690.019 -89.7997 4.94399 -89.7997 399.337 144.511 -3.34603 147.176 -1116.34 GPRESSAVG: 2831900 692.332 -98.1651 6.99521 -77.504 400.16 139.412 -6.68707 143.678 -1114.41 ENERGY: 2831900 6222.6646 12175.8209 5024.1203 262.4835 -113163.1531 1085.7356 0.9833 0.0000 35557.7563 -52833.5887 311.5349 -88391.3450 -52639.9989 309.1743 -12033.6365 205.9569 454487.2062 -8.9946 -7.3056 SMD 2832000 -23.2626 -5.0797 -23.5631 0 -0 43.1552 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2832000 -12084.8 -89.1943 143.908 -89.1943 -12412.3 470.816 150.466 476.625 -13450.2 GPRESSURE: 2832000 18.943 -111.749 99.0632 -65.1831 -350.142 138.337 -111.782 284.641 -1288.41 PRESSAVG: 2832000 687.407 -3.6341 45.2976 -3.6341 439.702 201.622 40.6309 207.32 -1101.97 GPRESSAVG: 2832000 684.671 6.54084 35.2793 -13.0105 432.709 198.52 43.2749 207.144 -1107.51 TIMING: 2832000 CPU: 65880.1, 0.0233303/step Wall: 65880.1, 0.0233304/step, 20.5307 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2832000 6424.9874 12282.6108 4991.2208 239.0309 -112956.6696 1036.7212 1.1324 0.0000 35202.2517 -52778.7143 308.4202 -87980.9660 -52593.1465 309.2541 -12649.0760 -539.8708 456512.0827 8.3790 3.2906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2832000 WRITING COORDINATES TO DCD FILE AT STEP 2832000 WRITING COORDINATES TO RESTART FILE AT STEP 2832000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2832000 FINISHED WRITING RESTART VELOCITIES SMD 2832100 -23.4195 -4.86844 -23.9334 0 -0 68.813 PRESSURE: 2832100 -10580.1 346.422 205.881 346.422 -11256.1 376.423 200.686 371.096 -13193.1 GPRESSURE: 2832100 1380.97 256.312 168.667 163.183 1040.08 309.973 -9.14302 80.64 -769.522 PRESSAVG: 2832100 691.538 5.98195 17.3868 5.98195 439.685 194.943 20.9859 193.421 -1077.71 GPRESSAVG: 2832100 697.155 2.71612 28.0385 9.53199 444.069 209.625 20.2659 188.895 -1075.76 ENERGY: 2832100 6477.2579 12297.5216 5038.0236 240.1696 -113248.9730 1433.0545 0.7580 0.0000 35078.5274 -52683.6605 307.3362 -87762.1879 -52507.5349 309.6856 -11676.4384 550.5082 456259.9763 17.8377 21.8230 SMD 2832200 -24.1221 -4.70327 -24.2643 0 -0 91.7305 PRESSURE: 2832200 -11039.9 224.923 -26.7996 224.923 -11345.1 21.5273 -32.0596 14.0263 -13458.9 GPRESSURE: 2832200 1044.64 158.576 -27.0304 100.541 726.684 136.989 52.1478 20.2853 -1085.66 PRESSAVG: 2832200 755.282 -29.4574 13.268 -29.4574 515.423 0.0482943 7.50815 -4.23809 -1261.48 GPRESSAVG: 2832200 748.417 -27.6572 7.15552 -27.1183 513.384 -7.50687 9.94124 11.442 -1257.17 ENERGY: 2832200 6367.7435 12291.6059 4991.0177 233.5923 -113041.4100 1009.6249 0.7318 0.0000 35405.2604 -52741.8336 310.1989 -88147.0939 -52553.2579 309.6820 -11947.9747 228.5521 456427.3765 3.0766 1.5425 LDB: ============= START OF LOAD BALANCING ============== 65929.2 LDB: ============== END OF LOAD BALANCING =============== 65929.2 SMD 2832300 -23.8137 -4.84569 -23.7181 0 -0 53.7115 PRESSURE: 2832300 -11843.6 74.5212 -142.65 74.5212 -11656.9 163.006 -143.396 146.212 -13851.4 GPRESSURE: 2832300 240.173 -248.86 -171.532 50.4945 286.705 238.963 -162.888 293.064 -1855.02 PRESSAVG: 2832300 658.85 -59.6874 94.6085 -59.6874 598.633 108.487 91.0687 94.607 -1231.99 GPRESSAVG: 2832300 659.516 -71.6943 92.7752 -61.3281 602.8 113.313 94.0819 91.856 -1240.63 ENERGY: 2832300 6378.6830 12343.0086 5019.6542 265.4262 -113170.0127 975.6833 1.5888 0.0000 35413.0582 -52772.9104 310.2672 -88185.9686 -52578.6809 310.1118 -12450.6124 -442.7151 456246.7908 8.4981 7.2279 LDB: ============= START OF LOAD BALANCING ============== 65931.6 LDB: TIME 65931.6 LOAD: AVG 1.5486 MAX 1.59291 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26606 LDB: TIME 65931.6 LOAD: AVG 1.5486 MAX 1.59291 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26606 LDB: ============== END OF LOAD BALANCING =============== 65931.6 SMD 2832400 -23.3284 -5.04033 -23.4555 0 -0 35.4003 PRESSURE: 2832400 -11409 -233.636 11.8776 -233.636 -11400 136.521 11.3638 134.631 -13596.5 GPRESSURE: 2832400 843.946 -370.679 -209.411 -290.181 600.549 47.0074 -6.88007 131.914 -1376.06 PRESSAVG: 2832400 748.29 -40.697 34.9667 -40.697 614.446 86.5019 36.6393 74.5831 -1373.79 GPRESSAVG: 2832400 754.857 -22.2467 45.373 -42.4549 616.086 93.201 35.3663 76.4904 -1361.35 ENERGY: 2832400 6425.3686 12272.5750 4928.0207 244.9550 -113494.3398 1230.0131 0.4951 0.0000 35549.1331 -52843.7793 311.4594 -88392.9124 -52651.1442 310.3385 -12135.1554 22.8112 455279.0405 -3.6861 3.1970 SMD 2832500 -22.914 -4.72959 -23.3169 0 -0 25.6971 PRESSURE: 2832500 -11568.6 94.3409 40.4008 94.3409 -11685.2 93.6864 40.5578 97.8042 -14074.5 GPRESSURE: 2832500 733.907 21.7737 77.7811 -4.41319 546.377 297.416 121.159 216.796 -1729.44 PRESSAVG: 2832500 852.443 -119.491 102.901 -119.491 650.097 38.0366 106.452 41.5518 -1415.48 GPRESSAVG: 2832500 852.204 -125.971 105.129 -114.131 642.078 29.6373 111.422 40.557 -1415.61 ENERGY: 2832500 6347.5985 12112.4593 5020.5882 231.7886 -113278.6615 1200.6528 0.4676 0.0000 35494.0868 -52871.0199 310.9771 -88365.1066 -52682.0823 310.5022 -12442.7901 -149.7182 456296.9401 29.0196 26.2250 SMD 2832600 -23.2951 -4.60556 -23.2227 0 -0 19.0883 PRESSURE: 2832600 -10915.7 -326.074 10.0205 -326.074 -11053 -211.135 13.1366 -209.482 -13294 GPRESSURE: 2832600 1334.03 -225.59 89.1941 -148.026 928.582 -140.9 173.098 -68.1143 -1012.71 PRESSAVG: 2832600 810.921 -48.1251 197.827 -48.1251 473.574 38.0172 199.95 39.2039 -1329.96 GPRESSAVG: 2832600 804.894 -40.6828 186.663 -44.0029 479.544 31.3132 190.394 37.063 -1335.92 ENERGY: 2832600 6432.9070 12153.8119 4995.5009 249.9931 -113385.3718 1357.0498 0.5720 0.0000 35344.5801 -52850.9570 309.6672 -88195.5371 -52671.0712 310.0282 -11754.2334 416.6351 456334.4140 -15.1544 -17.1608 SMD 2832700 -23.979 -4.27177 -23.2245 0 -0 19.1387 PRESSURE: 2832700 -11656.1 -90.9456 73.1441 -90.9456 -12032.5 -224.641 75.4263 -228.064 -13818.4 GPRESSURE: 2832700 690.806 -127.744 224.172 -239.801 170.508 -195.134 126.184 -130.913 -1469.4 PRESSAVG: 2832700 886.578 -62.4679 117.002 -62.4679 502.459 -12.089 117.941 -14.0335 -1429.15 GPRESSAVG: 2832700 891.204 -61.5216 118.718 -61.9345 504.24 -14.7174 125.817 -17.5147 -1424.32 ENERGY: 2832700 6471.5391 12189.1118 5064.2437 257.8973 -113359.2695 1226.6882 0.7716 0.0000 35208.7549 -52940.2628 308.4772 -88149.0177 -52753.9605 309.2206 -12502.3150 -202.6965 455739.7912 -13.3695 -9.6268 SMD 2832800 -23.9228 -4.23098 -23.3434 0 -0 27.3313 PRESSURE: 2832800 -11522 22.0144 313.594 22.0144 -12012.4 215.175 319.726 218.212 -14247.4 GPRESSURE: 2832800 667.459 108.805 129.542 92.1837 354.803 217.442 57.6615 261.302 -1554.93 PRESSAVG: 2832800 858.891 52.0816 117.608 52.0816 609.044 102.235 121.521 105.079 -1451.76 GPRESSAVG: 2832800 855.237 41.9593 119.077 45.8177 612.702 103.878 113.416 98.4318 -1448.22 ENERGY: 2832800 6391.7385 12390.6936 5026.4220 231.3552 -113217.5421 1127.3864 0.6166 0.0000 35107.5582 -52941.7717 307.5906 -88049.3299 -52749.8865 309.5929 -12593.9347 -177.5571 456305.6027 5.3916 6.5737 SMD 2832900 -23.0203 -4.34235 -23.2743 0 -0 22.465 PRESSURE: 2832900 -11521.4 -556.509 317.202 -556.509 -11850.4 27.2914 329.895 25.2043 -13722.4 GPRESSURE: 2832900 535.079 -121.331 55.8346 -198.395 469.008 180.905 306.486 207.092 -1426.28 PRESSAVG: 2832900 753.681 -98.1281 54.5081 -98.1281 639.641 110.678 62.8253 111.776 -1413.28 GPRESSAVG: 2832900 751.563 -97.0647 50.2031 -84.3728 638.025 113.724 75.6029 118.036 -1423.99 ENERGY: 2832900 6384.1689 12240.9665 5061.9448 262.7332 -113026.9416 1091.0185 0.7265 0.0000 35108.5616 -52876.8216 307.5994 -87985.3833 -52689.6645 309.4069 -12364.7250 -140.7306 456478.9824 -6.6526 -11.4657 SMD 2833000 -22.8987 -4.55211 -22.8797 0 0 -5.02155 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2833000 -10823.3 -463.683 -78.6628 -463.683 -12252.2 41.9084 -68.2531 43.0497 -13238.1 GPRESSURE: 2833000 1082.27 -115.751 64.7703 -197.826 250.212 127.098 -54.5406 112.68 -1120.33 PRESSAVG: 2833000 752.691 -81.2487 92.3006 -81.2487 504.084 106.368 99.4321 104.712 -1305.13 GPRESSAVG: 2833000 750.295 -79.6181 93.2901 -99.8671 503.739 113.331 95.5968 110.77 -1297.3 TIMING: 2833000 CPU: 65903.5, 0.0234063/step Wall: 65903.5, 0.0234063/step, 20.591 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2833000 6467.6894 12168.1935 5038.9138 250.4319 -113321.8477 1153.3195 1.4860 0.0000 35412.4376 -52829.3760 310.2618 -88241.8135 -52645.5422 309.1836 -12104.5351 70.7152 456310.2869 -16.1180 -14.4224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2833000 WRITING COORDINATES TO DCD FILE AT STEP 2833000 WRITING COORDINATES TO RESTART FILE AT STEP 2833000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2833000 FINISHED WRITING RESTART VELOCITIES SMD 2833100 -23.3622 -4.6559 -22.5603 0 0 -27.2839 PRESSURE: 2833100 -11497.3 70.6603 -83.3383 70.6603 -11995.1 129.634 -77.1327 131.134 -13912.2 GPRESSURE: 2833100 570.173 134.884 -61.1038 -89.2296 149.295 -60.5217 -80.0682 282.268 -1854.49 PRESSAVG: 2833100 872.047 -44.6696 67.151 -44.6696 507.763 24.6176 74.0291 28.4818 -1411.96 GPRESSAVG: 2833100 877.236 -42.8323 74.4232 -40.7536 506.627 23.0749 74.2212 15.0051 -1420.01 ENERGY: 2833100 6447.8990 12275.0994 5049.6002 251.7003 -113509.6616 1225.3608 0.6674 0.0000 35508.3317 -52751.0027 311.1019 -88259.3344 -52570.2380 310.4138 -12468.1970 -378.3394 456472.9099 -10.7151 -12.0490 SMD 2833200 -23.7318 -4.31166 -23.0906 0 -0 9.49006 PRESSURE: 2833200 -11137.4 -293.595 -100.153 -293.595 -11607.8 151.949 -93.7416 155.386 -13875.3 GPRESSURE: 2833200 867.342 -182.788 104.617 -194.322 800.354 49.0097 138.939 93.0355 -1482.63 PRESSAVG: 2833200 815.798 -70.3418 47.7801 -70.3418 606.735 23.1711 55.1496 27.176 -1370.41 GPRESSAVG: 2833200 812.138 -78.2173 48.8178 -67.871 598.069 16.2312 48.1562 42.8791 -1363.52 ENERGY: 2833200 6420.3152 12264.5369 4980.4941 258.7737 -113255.5628 1119.4369 0.7974 0.0000 35459.6787 -52751.5298 310.6757 -88211.2086 -52563.3336 310.6977 -12206.8275 61.6881 455981.8147 17.3747 15.5639 SMD 2833300 -23.7524 -3.82964 -23.3902 0 -0 30.2359 PRESSURE: 2833300 -11449.6 -252.402 316.253 -252.402 -11859.6 108.421 325.652 114.004 -13953.2 GPRESSURE: 2833300 401.576 -47.6545 269.339 -58.0828 144.323 97.5424 394.139 123.682 -1727.41 PRESSAVG: 2833300 787.786 -69.8157 46.3685 -69.8157 582.199 99.4203 55.0019 102.34 -1379.7 GPRESSAVG: 2833300 790.976 -65.2741 42.935 -64.1534 584.585 101.888 55.5105 98.2027 -1376.66 ENERGY: 2833300 6463.5973 12329.1635 5023.8978 259.3875 -112780.8936 856.8040 0.9748 0.0000 35148.6146 -52698.4540 307.9503 -87847.0687 -52512.8528 310.1208 -12420.7951 -393.8353 457103.7113 -3.2383 -0.3649 SMD 2833400 -23.643 -3.75313 -23.0326 0 -0 5.31871 PRESSURE: 2833400 -11547 -350.996 300.374 -350.996 -11874 16.6581 308.877 21.755 -13222.3 GPRESSURE: 2833400 726.721 -14.5255 261.736 48.5472 308.799 43.0639 275.361 -4.33107 -1331.63 PRESSAVG: 2833400 774.323 -116.149 175.357 -116.149 548.632 112.991 183.623 115.619 -1296.36 GPRESSAVG: 2833400 775.406 -118.374 178.024 -118.22 553.172 109.025 180.405 112.565 -1299.82 ENERGY: 2833400 6394.3968 12348.9118 5026.3762 247.6672 -113210.8393 1104.1547 0.9235 0.0000 35426.8681 -52661.5410 310.3882 -88088.4091 -52472.3041 309.6794 -12214.4150 -98.7037 456791.4683 8.8659 9.5874 SMD 2833500 -23.4258 -3.9477 -22.7235 0 0 -16.2204 PRESSURE: 2833500 -11505.3 -202.32 -83.8799 -202.32 -11710.2 -63.8605 -83.8464 -72.0836 -13596.6 GPRESSURE: 2833500 772.905 -345.635 -95.0584 -261.462 740.127 159.141 145.306 156.757 -1325.46 PRESSAVG: 2833500 674.954 -120.499 147.34 -120.499 559.132 62.1586 153.423 59.5933 -1281.93 GPRESSAVG: 2833500 675.677 -123.382 137.715 -128.273 562.08 71.6024 155.657 57.7687 -1277.8 ENERGY: 2833500 6537.0520 12343.9218 5030.9640 259.9118 -113355.6857 1213.6447 1.0000 0.0000 35399.2883 -52569.9032 310.1465 -87969.1915 -52384.8510 310.8148 -12270.7057 62.5235 455217.9888 -15.9494 -13.3492 SMD 2833600 -23.0292 -4.46297 -22.9284 0 0 -2.05482 PRESSURE: 2833600 -11492.7 -140.462 37.1714 -140.462 -11530.6 160.925 39.133 145.344 -13811.7 GPRESSURE: 2833600 658.856 -272.961 87.8786 -135.023 465.036 329.913 38.1582 217.227 -1469.19 PRESSAVG: 2833600 754.581 -99.7379 146.246 -99.7379 487.02 97.8351 149.443 83.652 -1249.67 GPRESSAVG: 2833600 746.368 -109.652 154.196 -92.3468 483.237 97.4801 156.793 92.1689 -1252.55 ENERGY: 2833600 6316.7271 12363.8831 5029.1970 230.0819 -113095.4636 1062.8391 0.7769 0.0000 35488.5813 -52603.3773 310.9289 -88091.9586 -52409.2042 311.1711 -12278.2879 -115.0981 455439.2978 -2.6904 -7.6497 SMD 2833700 -23.2008 -4.46566 -22.8784 0 0 -5.59714 PRESSURE: 2833700 -12064 -415.68 275.406 -415.68 -11536.6 -61.3392 282.118 -77.6144 -13911.5 GPRESSURE: 2833700 205.89 -280.643 324.984 -176.246 347.812 151.066 119.414 102.062 -1513.09 PRESSAVG: 2833700 730.015 -180.818 190.313 -180.818 500.349 165.961 192.768 149.378 -1218.64 GPRESSAVG: 2833700 727.91 -165.556 195.436 -172.805 500.688 172.808 189.735 137.955 -1219.91 ENERGY: 2833700 6388.9424 12272.2081 4964.7740 226.2544 -113339.3571 1309.5720 0.8290 0.0000 35643.1404 -52533.6369 312.2830 -88176.7773 -52345.2113 311.6370 -12504.0299 -319.7954 456208.6619 3.9087 2.8950 SMD 2833800 -23.176 -4.58322 -23.0904 0 -0 9.06353 PRESSURE: 2833800 -11308.6 44.4974 293.152 44.4974 -11825.4 52.7799 307.911 42.6679 -13602.3 GPRESSURE: 2833800 705.064 -109.949 260.015 -146.206 380.573 76.2859 228.65 67.9453 -1259.09 PRESSAVG: 2833800 596.102 -55.9576 100.844 -55.9576 566.584 152.274 108.887 139.486 -1188.38 GPRESSAVG: 2833800 597.801 -56.0518 94.7771 -65.9059 568.515 145.18 109.303 136.567 -1192.26 ENERGY: 2833800 6348.8050 12381.8429 5005.0274 244.5017 -113292.5134 1162.8620 0.6951 0.0000 35467.8031 -52680.9763 310.7468 -88148.7794 -52487.3997 311.3577 -12245.3973 -57.8181 455911.2557 -8.5657 -8.6471 SMD 2833900 -23.3412 -4.69639 -23.0408 0 -0 5.5471 PRESSURE: 2833900 -11492.2 -73.1986 98.9297 -73.1986 -11330.8 313.821 115.169 313.601 -13948.5 GPRESSURE: 2833900 288.856 -110.403 299.95 0.893628 466.719 399.051 111.521 149.762 -1766.48 PRESSAVG: 2833900 661.432 -52.4653 76.7753 -52.4653 662.748 124.243 91.1224 118.669 -1214.22 GPRESSAVG: 2833900 660.321 -51.6261 73.7056 -60.0557 658.129 117.229 97.5392 118.252 -1212.35 ENERGY: 2833900 6417.7842 12475.1708 5036.5454 249.6907 -113262.6483 1103.2885 0.6906 0.0000 35242.5847 -52736.8934 308.7736 -87979.4781 -52556.5807 311.0405 -12257.1606 -336.9696 456844.3079 36.6540 35.3665 SMD 2834000 -22.9461 -4.61863 -23.0081 0 -0 3.20444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2834000 -11090.2 -130.976 271.063 -130.976 -11407.8 31.0986 292.627 27.7289 -13511.5 GPRESSURE: 2834000 881.928 -67.7775 398.841 -115.478 889.914 -38.6282 225.606 29.5852 -1105.94 PRESSAVG: 2834000 674.726 -26.5252 199.22 -26.5252 595.179 177.721 214.258 172.868 -1270.64 GPRESSAVG: 2834000 679.955 -36.3256 202.942 -16.3035 605.088 179.848 199.514 181.627 -1260.41 TIMING: 2834000 CPU: 65926.7, 0.0231731/step Wall: 65926.7, 0.0231731/step, 20.3795 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2834000 6399.3534 12278.7094 4996.2962 234.5211 -113311.4594 1050.2825 1.8426 0.0000 35520.4506 -52830.0037 311.2081 -88350.4543 -52638.7532 309.9031 -12003.1577 221.9675 456333.3615 -0.2442 8.2105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2834000 WRITING COORDINATES TO DCD FILE AT STEP 2834000 WRITING COORDINATES TO RESTART FILE AT STEP 2834000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2834000 FINISHED WRITING RESTART VELOCITIES SMD 2834100 -22.7173 -4.97775 -22.8239 0 0 -9.66587 PRESSURE: 2834100 -11929.7 209.55 126.484 209.55 -12202.8 -72.0543 148.454 -63.1318 -13985.7 GPRESSURE: 2834100 365.198 111.593 161.133 186.394 535.948 25.1953 -70.5184 35.7154 -1463.42 PRESSAVG: 2834100 724.559 -7.71905 64.2279 -7.71905 628.482 160.769 85.7024 163.335 -1277.65 GPRESSAVG: 2834100 722.933 -2.79296 67.352 -8.29166 633.51 165.706 93.3691 171.864 -1279.75 ENERGY: 2834100 6409.0612 12277.2864 4995.4642 235.5598 -113328.6768 1227.0418 1.3563 0.0000 35341.4510 -52841.4561 309.6398 -88182.9071 -52658.8073 310.0994 -12706.0601 -187.4233 455262.5822 25.1307 25.5647 SMD 2834200 -22.9639 -4.42897 -23.2082 0 -0 16.9685 PRESSURE: 2834200 -11296 7.77814 756.091 7.77814 -11365.6 -213.607 782.219 -212.087 -12913.2 GPRESSURE: 2834200 1001.97 82.0448 487.964 89.2561 1067.73 -162.023 317.458 -151.953 -739.867 PRESSAVG: 2834200 684.611 -102.87 173.718 -102.87 551.48 58.2729 196.215 60.4164 -1176.65 GPRESSAVG: 2834200 678.381 -98.5224 165.957 -103.045 534.684 44.0623 199.412 57.0482 -1178.53 ENERGY: 2834200 6404.7236 12241.3870 5014.9053 266.7533 -113598.7595 1378.7932 1.4005 0.0000 35412.9312 -52877.8654 310.2661 -88290.7965 -52687.0177 310.0753 -11858.2585 443.2752 455474.4130 19.8151 11.5126 SMD 2834300 -23.5974 -4.65961 -22.9632 0 0 -0.124544 PRESSURE: 2834300 -11165.2 127.602 200.138 127.602 -11500.1 277.366 222.416 271.151 -13428 GPRESSURE: 2834300 816.549 50.3533 138.414 56.1468 509.785 244.149 246.744 173.861 -1127.32 PRESSAVG: 2834300 685.435 -11.9531 208.023 -11.9531 545.431 157.961 234.969 155.66 -1227.89 GPRESSAVG: 2834300 693.577 -20.4112 217.846 -7.59251 550.271 169.759 233.813 158.51 -1229.15 ENERGY: 2834300 6424.7429 12290.0087 5044.1054 255.0781 -113349.3502 1168.9198 1.6877 0.0000 35286.5987 -52878.2090 309.1592 -88164.8076 -52702.9814 310.3057 -12031.0946 66.3388 456694.2167 0.9937 4.8985 SMD 2834400 -23.7106 -4.66579 -22.9343 0 0 -2.20224 PRESSURE: 2834400 -11605.3 53.9377 163.507 53.9377 -12186.2 422.521 192.53 418.637 -14250 GPRESSURE: 2834400 386.529 1.79612 88.8097 120.23 102.783 266.34 299.013 345.573 -1878.47 PRESSAVG: 2834400 722.112 -16.5512 203.663 -16.5512 453.554 199.46 230.644 192.578 -1129.41 GPRESSAVG: 2834400 722.875 -13.683 206.057 -21.8346 454.597 197.524 228.068 185.406 -1125.45 ENERGY: 2834400 6369.2427 12263.1742 5042.1319 244.9321 -113606.8054 1339.5054 1.7060 0.0000 35356.2322 -52989.8809 309.7693 -88346.1131 -52797.6151 309.8161 -12680.4868 -463.0513 456068.4173 15.4201 17.3409 SMD 2834500 -23.4331 -4.54668 -23.3403 0 -0 25.9351 PRESSURE: 2834500 -11724.7 81.9594 -27.8613 81.9594 -11596.8 316.272 -7.06157 322.007 -13742.6 GPRESSURE: 2834500 631.873 24.0177 3.02327 95.4477 593.738 107.348 183.943 230.717 -1475.78 PRESSAVG: 2834500 769.759 41.9067 116.258 41.9067 433.261 135.493 135.293 138.694 -1132.47 GPRESSAVG: 2834500 776.118 46.6223 110.31 35.2509 437.251 139.878 136.912 148.933 -1143.16 ENERGY: 2834500 6425.6691 12199.1954 5027.6382 259.2896 -113321.6521 1179.5302 1.0059 0.0000 35229.8602 -52999.4636 308.6621 -88229.3238 -52808.9688 310.2408 -12354.6940 -83.3911 456019.9481 23.5154 23.4039 SMD 2834600 -23.7005 -4.3372 -23.1997 0 -0 16.0952 PRESSURE: 2834600 -11390.4 -117.763 -350.71 -117.763 -11398.7 168.947 -341.867 169.473 -13277.4 GPRESSURE: 2834600 906.43 -128.728 -1.03729 -87.906 650.066 76.5641 -137.345 258.613 -967.205 PRESSAVG: 2834600 716.42 -139.99 26.3822 -139.99 498.4 114.769 40.127 116.57 -1189.58 GPRESSAVG: 2834600 712.579 -150.054 24.0036 -126.146 499.865 102.544 44.7303 116.091 -1180.99 ENERGY: 2834600 6351.7347 12279.7981 4996.9043 237.9386 -113952.7296 1489.4825 0.5766 0.0000 35547.2476 -53049.0471 311.4429 -88596.2947 -52865.0299 309.5911 -12022.1627 196.4304 454331.0154 8.4125 10.4865 SMD 2834700 -23.6533 -4.45382 -23.1809 0 -0 14.7201 PRESSURE: 2834700 -11239 -175.348 -164.318 -175.348 -11170.8 4.9015 -145.349 4.53545 -13006 GPRESSURE: 2834700 1250.28 6.65028 -46.1325 77.8002 885.057 -1.15093 -7.63908 105.113 -756.263 PRESSAVG: 2834700 710.1 -55.2046 4.69775 -55.2046 406.729 26.3762 18.8594 25.6407 -1169.16 GPRESSAVG: 2834700 716.115 -48.9072 7.90542 -70.71 405.161 37.5501 18.3515 18.5903 -1170.29 ENERGY: 2834700 6295.6024 12354.6999 5007.4223 243.2308 -113593.6665 1432.2736 1.7579 0.0000 35138.2470 -53120.4326 307.8595 -88258.6796 -52931.9522 309.3081 -11805.2753 459.6914 454852.6522 -17.4446 -16.3369 SMD 2834800 -23.9381 -4.91677 -22.9044 0 0 -4.55846 PRESSURE: 2834800 -12548.4 -76.2844 151.876 -76.2844 -12034 230.956 170.902 231.103 -13749.3 GPRESSURE: 2834800 198.434 103.41 303.788 -172.177 188.613 229.96 252.083 4.81553 -1390.19 PRESSAVG: 2834800 694.41 -18.3002 135.714 -18.3002 617.51 130.252 155.152 130.628 -1220.71 GPRESSAVG: 2834800 688.493 -18.1249 133.698 -12.4475 622.239 136.778 154.829 122.19 -1222.42 ENERGY: 2834800 6336.3822 12332.2196 5045.0322 257.3236 -113430.8177 1137.7106 1.4290 0.0000 35306.5826 -53014.1379 309.3343 -88320.7205 -52829.6172 309.4158 -12777.2221 -334.3818 456474.4321 30.4022 29.4369 SMD 2834900 -23.6983 -5.09222 -22.8713 0 0 -6.92747 PRESSURE: 2834900 -11139.2 -376.18 190.571 -376.18 -12013.1 -157.675 203.899 -165.078 -13657.2 GPRESSURE: 2834900 1125.78 -139.244 25.0206 -178.713 271.392 57.2147 137.055 39.0634 -1554.56 PRESSAVG: 2834900 725.678 -96.6747 105.272 -96.6747 512.637 95.0203 126.287 92.6733 -1236.82 GPRESSAVG: 2834900 719.791 -85.1584 106.851 -87.4543 505.674 85.6633 119.105 96.6958 -1244.98 ENERGY: 2834900 6287.8657 12275.2069 5017.7528 251.3068 -113406.0080 1159.1372 0.9919 0.0000 35378.0848 -53035.6619 309.9608 -88413.7467 -52849.8963 309.6588 -12269.8368 -52.4639 456516.7635 0.4986 -6.5059 SMD 2835000 -23.3224 -4.56109 -23.5127 0 -0 37.5695 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2835000 -10803.5 -436.823 332.968 -436.823 -12093.8 259.078 336.978 258.751 -13473.5 GPRESSURE: 2835000 1200.61 -314.813 294.077 -233.862 274.328 251.126 158.734 358.274 -1214.22 PRESSAVG: 2835000 837.691 -77.914 172.657 -77.914 478.416 73.562 181.591 68.7761 -1232.54 GPRESSAVG: 2835000 830.076 -80.4954 169.515 -81.6323 479.174 72.8538 181.006 72.5454 -1228.56 TIMING: 2835000 CPU: 65950, 0.0233241/step Wall: 65950, 0.0233241/step, 20.5058 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2835000 6374.6235 12378.3558 5002.2892 230.7383 -113566.5715 1410.1508 0.8879 0.0000 35123.0189 -53046.5072 307.7260 -88169.5261 -52855.6973 309.2586 -12123.6255 86.9076 456152.2001 27.8547 26.8983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2835000 WRITING COORDINATES TO DCD FILE AT STEP 2835000 WRITING COORDINATES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART VELOCITIES SMD 2835100 -23.3275 -4.28028 -23.3517 0 -0 26.3142 PRESSURE: 2835100 -11377.6 -155.95 129.614 -155.95 -11785.2 -194.602 126.099 -185.468 -13459.8 GPRESSURE: 2835100 539.978 95.99 61.329 -30.7789 341.728 -134.137 201.147 -44.6352 -1245.08 PRESSAVG: 2835100 805.718 -99.1672 93.1147 -99.1672 382.366 43.0865 95.5078 48.22 -1199.09 GPRESSAVG: 2835100 817.135 -100.178 96.8792 -97.4339 380.018 42.991 97.9807 41.9948 -1197.59 ENERGY: 2835100 6371.5575 12306.5059 5003.2953 245.6321 -113411.7421 1071.9977 0.2620 0.0000 35366.3097 -53046.1820 309.8576 -88412.4916 -52853.9189 309.6066 -12207.5404 -121.1232 456845.8967 -3.6702 -0.1454 SMD 2835200 -23.4187 -4.52169 -23.497 0 -0 36.3341 PRESSURE: 2835200 -10564.2 -403.001 483.451 -403.001 -11522.9 126.091 483.041 138.437 -13393.9 GPRESSURE: 2835200 1043.54 -210.047 408.55 -56.8435 475.828 256.011 435.724 111.151 -1200.15 PRESSAVG: 2835200 756.423 -136.613 141.467 -136.613 435.908 109.221 136.969 121.862 -1251.85 GPRESSAVG: 2835200 753.302 -148.201 134.871 -126.8 439.86 117.615 148.327 114.952 -1245.15 ENERGY: 2835200 6390.5333 12400.0107 4934.4942 245.0184 -113642.4915 1295.2670 0.5530 0.0000 35308.0820 -53068.5330 309.3475 -88376.6149 -52881.2016 309.3204 -11827.0349 106.4056 455875.3425 -19.8383 -17.3301 SMD 2835300 -23.4676 -5.10822 -23.4771 0 -0 34.8883 PRESSURE: 2835300 -11167.5 -160.985 282.338 -160.985 -11966.5 238.063 292.474 247.852 -13975.6 GPRESSURE: 2835300 920.536 0.239594 38.1933 71.3642 224.921 -77.826 -58.8377 119.705 -1596.9 PRESSAVG: 2835300 766.982 -133.808 145.235 -133.808 515.672 111.58 151.496 121.433 -1244.49 GPRESSAVG: 2835300 766.405 -123.711 144.746 -142.765 520.672 99.7996 135.795 122.117 -1244.09 ENERGY: 2835300 6369.5271 12187.6738 5039.7917 249.7568 -113657.8160 1394.0741 1.3555 0.0000 35411.8988 -53003.7382 310.2570 -88415.6370 -52814.0024 310.0514 -12369.9037 -150.4821 456159.1336 12.7216 14.3274 SMD 2835400 -23.3595 -5.23712 -23.0305 0 -0 3.78477 PRESSURE: 2835400 -11178.4 6.79522 508.707 6.79522 -11542.3 476.327 518.746 486.129 -13180.7 GPRESSURE: 2835400 769.383 -23.4097 261.931 58.414 656.546 340.392 255.362 360.241 -1137.54 PRESSAVG: 2835400 781.119 -68.0436 196.029 -68.0436 498.012 124.319 208.215 132.38 -1198.73 GPRESSAVG: 2835400 794.774 -79.5999 209.009 -70.2515 480.579 131.723 202.034 134.751 -1199.87 ENERGY: 2835400 6389.9201 12470.4764 5031.3100 256.3038 -113443.3364 1256.8746 1.3476 0.0000 35029.8256 -53007.2783 306.9095 -88037.1040 -52835.8365 310.2793 -11967.1088 96.1304 455794.0485 26.8015 25.1599 SMD 2835500 -23.0329 -5.22012 -23.5046 0 -0 36.6537 PRESSURE: 2835500 -12008.4 -39.194 234.886 -39.194 -12221.5 181.881 248.482 188.17 -13835.6 GPRESSURE: 2835500 155.593 17.0684 4.10348 30.8528 -8.68121 82.3928 -110.064 32.9474 -1615.24 PRESSAVG: 2835500 652.399 -17.3031 77.9881 -17.3031 436.014 153.913 88.4008 162.637 -1162.29 GPRESSAVG: 2835500 643.763 -14.5062 66.6415 -18.7702 440.858 151.821 102.363 177.443 -1165.12 ENERGY: 2835500 6376.9812 12117.1044 5070.5080 240.6112 -113089.4177 936.4103 1.2052 0.0000 35302.9209 -53043.6766 309.3022 -88346.5975 -52852.7264 309.1918 -12688.5045 -489.4423 456550.6747 -24.6245 -26.8335 SMD 2835600 -23.0664 -5.08675 -23.573 0 -0 41.341 PRESSURE: 2835600 -11882.5 89.0017 688.637 89.0017 -11687.9 85.0016 709.045 93.6238 -13861.1 GPRESSURE: 2835600 466.636 53.2096 393.583 30.1536 334.159 68.7266 338.759 115.392 -1591.29 PRESSAVG: 2835600 694.331 -23.9419 136.34 -23.9419 467.828 80.4562 149.828 84.9472 -1181.44 GPRESSAVG: 2835600 698.024 -26.6189 143.47 -22.9908 466.527 82.9727 147.585 77.8836 -1182.04 ENERGY: 2835600 6448.0521 12297.5628 5007.7205 257.8382 -113208.2862 931.2086 2.1917 0.0000 35278.3782 -52985.3341 309.0872 -88263.7123 -52802.0820 309.9165 -12477.1952 -263.4970 456690.8590 -6.4284 -5.8290 SMD 2835700 -23.1049 -5.18968 -23.4676 0 -0 33.9484 PRESSURE: 2835700 -11636 -130.378 462.516 -130.378 -11988.3 361.184 493.942 371.604 -13782.5 GPRESSURE: 2835700 619.946 -154.565 391.259 -259.051 272.473 317.704 297.467 450.957 -1692.71 PRESSAVG: 2835700 791.814 -69.6751 63.1161 -69.6751 413.727 165.718 90.1212 175.046 -1172.03 GPRESSAVG: 2835700 788.542 -73.5798 54.7933 -58.1943 421.852 167.133 92.372 159.488 -1174.83 ENERGY: 2835700 6353.6146 12321.4055 5072.0390 256.0781 -113486.2969 1153.7874 2.7716 0.0000 35176.9484 -53149.6523 308.1985 -88326.6007 -52970.4264 310.3207 -12468.8995 -266.7628 456604.8780 11.1710 11.8534 SMD 2835800 -22.9811 -5.20915 -23.2922 0 -0 21.6942 PRESSURE: 2835800 -11363.3 38.8067 125.864 38.8067 -11402 126.151 143.456 148.255 -13012.1 GPRESSURE: 2835800 778.967 23.2956 215.123 30.0991 731.323 160.09 143.987 162.054 -851.713 PRESSAVG: 2835800 715.397 -17.5012 196.563 -17.5012 397.145 105.573 218.441 122.333 -1183.1 GPRESSAVG: 2835800 720.305 -8.85241 201.31 -33.1145 395.38 105.372 213.073 130.764 -1182.28 ENERGY: 2835800 6347.6263 12412.0796 5014.5460 249.9615 -113462.1747 1310.6893 2.2930 0.0000 34954.7739 -53170.2052 306.2520 -88124.9791 -52992.8218 308.0317 -11925.8111 219.5256 456026.1683 -23.5194 -22.1981 SMD 2835900 -22.8053 -5.21545 -23.0451 0 -0 4.45273 PRESSURE: 2835900 -11728 -369.819 -13.7687 -369.819 -12020.3 189.468 5.20227 199.83 -13028.7 GPRESSURE: 2835900 692.305 -264.242 -63.8512 -274.025 492.458 215.537 244.146 121.495 -928.419 PRESSAVG: 2835900 835.983 -147.049 111.938 -147.049 435.543 210.073 130.263 226.989 -1235.53 GPRESSAVG: 2835900 832.256 -142.619 112.753 -143.533 435.662 210.528 125.137 232.602 -1235.87 ENERGY: 2835900 6238.6021 12150.2983 5059.9412 266.6999 -113625.1879 1434.9906 1.0659 0.0000 35260.8510 -53212.7389 308.9336 -88473.5899 -53027.1276 308.8101 -12258.9946 85.4480 456378.6307 11.9972 10.6841 SMD 2836000 -22.9451 -5.33686 -22.9672 0 0 -1.03043 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2836000 -11724.9 -45.049 163.324 -45.049 -11802 -81.6551 179.058 -76.2094 -12727.8 GPRESSURE: 2836000 707.414 -73.8633 169.262 88.6282 568.823 -221.461 83.6452 53.0773 -640.83 PRESSAVG: 2836000 803.103 -101.986 112.053 -101.986 485.309 116.79 132.205 122.583 -1184.62 GPRESSAVG: 2836000 801.103 -99.9681 118.743 -100.987 484.259 111.862 127.557 119.55 -1179.83 TIMING: 2836000 CPU: 65973.1, 0.023158/step Wall: 65973.1, 0.023158/step, 20.3533 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2836000 6376.3758 12266.7125 5009.9155 267.2813 -113638.8418 1417.4723 0.7794 0.0000 35080.1375 -53220.1676 307.3503 -88300.3051 -53038.8305 308.2922 -12084.9034 211.8024 456961.2596 34.5977 35.1775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2836000 WRITING COORDINATES TO DCD FILE AT STEP 2836000 WRITING COORDINATES TO RESTART FILE AT STEP 2836000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2836000 FINISHED WRITING RESTART VELOCITIES SMD 2836100 -23.4942 -5.37207 -23.3319 0 -0 24.2411 PRESSURE: 2836100 -11193.4 -142.98 -227.291 -142.98 -11284.1 27.3073 -196.412 34.2455 -12760.9 GPRESSURE: 2836100 969.45 -137.703 -59.9994 -100.979 823.116 -0.749238 172.354 -0.835248 -756.684 PRESSAVG: 2836100 682.115 -69.3916 60.2612 -69.3916 495.639 43.6612 85.3384 52.3302 -1163.86 GPRESSAVG: 2836100 688.769 -81.22 58.4339 -63.3004 491.334 44.6529 99.4224 49.242 -1166.7 ENERGY: 2836100 6374.8819 12180.5766 5064.3002 241.6371 -113712.7620 1475.4582 2.5848 0.0000 35172.4101 -53200.9131 308.1588 -88373.3232 -53020.6115 308.2481 -11746.1057 345.2940 457148.9770 4.6326 4.4684 SMD 2836200 -23.8395 -5.36697 -23.4968 0 -0 35.6282 PRESSURE: 2836200 -11023.7 -113.946 141.644 -113.946 -11311.1 -181.06 176.382 -172.764 -13162.7 GPRESSURE: 2836200 1087.89 -103.265 330.915 -96.9691 819.278 -96.0114 429.624 -222.864 -1220.02 PRESSAVG: 2836200 741.627 -57.9169 115.485 -57.9169 464.746 -1.50974 151.078 8.17592 -1271.13 GPRESSAVG: 2836200 734.783 -62.0894 109.508 -60.1338 476.903 11.005 162.178 15.4894 -1274.39 ENERGY: 2836200 6300.5513 12133.9790 5063.4103 257.7227 -113426.5946 1339.9731 2.6163 0.0000 35038.9942 -53289.3476 306.9899 -88328.3418 -53105.3726 308.0692 -11832.4970 229.0494 456864.0467 -21.5870 -20.8999 LDB: ============= START OF LOAD BALANCING ============== 66022.2 LDB: ============== END OF LOAD BALANCING =============== 66022.2 SMD 2836300 -23.9839 -5.03422 -23.5732 0 -0 40.8656 PRESSURE: 2836300 -11972.5 -100.356 393.082 -100.356 -12011 1.903 421.496 3.95214 -13229.4 GPRESSURE: 2836300 313.437 -204.355 136.438 -53.8884 274.585 4.958 378.236 -13.2954 -1214.86 PRESSAVG: 2836300 791.935 -68.5757 182.982 -68.5757 601.812 7.19618 216.687 11.8161 -1272.25 GPRESSAVG: 2836300 802.244 -59.0887 182.757 -70.4743 595.939 -6.19121 205.924 8.17974 -1277.06 ENERGY: 2836300 6292.3048 12288.6862 4994.4315 269.8205 -113428.6441 1264.1512 2.5600 0.0000 35070.0028 -53246.6871 307.2616 -88316.6899 -53059.9049 308.3894 -12404.2943 -208.9466 456202.9990 40.4980 40.3749 LDB: ============= START OF LOAD BALANCING ============== 66024.6 LDB: TIME 66024.6 LOAD: AVG 1.53784 MAX 1.60126 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25533 LDB: TIME 66024.6 LOAD: AVG 1.53784 MAX 1.60126 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25533 LDB: ============== END OF LOAD BALANCING =============== 66024.6 SMD 2836400 -23.8133 -5.10053 -23.0364 0 -0 3.50056 PRESSURE: 2836400 -11965 -82.197 293.857 -82.197 -11968.1 110.638 312.809 115.967 -12907.2 GPRESSURE: 2836400 510.361 -140.471 39.3858 -101.205 483.483 17.9058 208.102 -142.277 -1016.09 PRESSAVG: 2836400 699.302 -13.657 98.1612 -13.657 505.3 53.1168 119.74 56.9605 -1211.87 GPRESSAVG: 2836400 699.72 -5.1795 102.59 -22.7277 508.029 58.4603 120.773 49.7862 -1209.13 ENERGY: 2836400 6369.7510 12247.4994 4980.1463 251.3828 -113655.5888 1349.3122 1.4378 0.0000 35160.8519 -53295.2073 308.0575 -88456.0592 -53114.1787 308.6781 -12280.1157 -7.4151 455688.9413 -2.4221 -0.4591 SMD 2836500 -23.3036 -5.34017 -22.6837 0 0 -21.0746 PRESSURE: 2836500 -10866.4 97.5923 187.252 97.5923 -11468.9 -21.2018 225.854 -13.5386 -13088.9 GPRESSURE: 2836500 1316.48 -12.4544 66.0314 12.1968 849.657 67.5653 264.051 93.7929 -822.169 PRESSAVG: 2836500 717.245 112.206 162.334 112.206 477.808 5.08904 185.014 12.4827 -1211.8 GPRESSAVG: 2836500 714.541 104.211 152.402 120.444 474.411 6.87417 177.231 25.1393 -1207.82 ENERGY: 2836500 6274.8854 12189.2221 5013.3860 237.8157 -113410.3283 1350.1619 3.6072 0.0000 35130.5505 -53210.6994 307.7920 -88341.2500 -53027.8070 308.2870 -11808.0525 447.9905 455758.7786 -5.5826 -6.2903 SMD 2836600 -22.7294 -5.44146 -23.028 0 -0 2.77817 PRESSURE: 2836600 -11709.9 -415.382 -50.1023 -415.382 -12295.3 -3.71178 -2.47196 0.897492 -13502 GPRESSURE: 2836600 663.475 -283.217 -151.92 -370.447 267.061 72.9271 52.9889 -102.081 -1339.51 PRESSAVG: 2836600 804.998 -100.492 97.5565 -100.492 419.355 94.9823 141.184 99.0797 -1325.81 GPRESSAVG: 2836600 802.129 -109.8 112.058 -103.649 412.491 94.7746 137.156 102.018 -1325.55 ENERGY: 2836600 6300.7418 12234.9502 4966.9561 232.8810 -113346.9725 1149.1937 5.3487 0.0000 35279.3383 -53177.5626 309.0956 -88456.9009 -52993.2770 308.8010 -12502.4112 -136.3240 456270.2982 -33.8181 -36.9764 SMD 2836700 -22.3927 -5.5331 -23.2455 0 -0 17.8248 PRESSURE: 2836700 -11150.6 -60.7118 58.6783 -60.7118 -11820.5 339.694 101.568 335.343 -13355.9 GPRESSURE: 2836700 909.962 74.7732 31.6103 38.7352 433.423 74.1876 141.33 77.2869 -1247.44 PRESSAVG: 2836700 887.393 -115.814 133.827 -115.814 358.412 68.4415 180.033 68.2994 -1232.86 GPRESSAVG: 2836700 882.104 -98.3174 119.211 -115.635 359.174 64.3569 185.054 52.1002 -1235.61 ENERGY: 2836700 6324.9633 12277.4897 5017.8421 244.3637 -113146.0855 1136.2879 4.1813 0.0000 35006.9300 -53134.0273 306.7089 -88140.9573 -52954.3842 308.2175 -12108.9911 31.9813 456437.6082 4.3136 1.8886 SMD 2836800 -22.3288 -5.5373 -22.8444 0 0 -10.1132 PRESSURE: 2836800 -11085 -88.7391 347.226 -88.7391 -11518.4 145.531 387.02 148.028 -13550 GPRESSURE: 2836800 958.859 15.7729 151.023 -141.558 703.898 14.6784 182.335 -10.1949 -1330.24 PRESSAVG: 2836800 872.877 -144.896 124.849 -144.896 322.797 46.5088 163.514 46.4977 -1151.46 GPRESSAVG: 2836800 880.556 -150.126 131.028 -135.289 320.722 37.9094 146.786 63.0068 -1156.9 ENERGY: 2836800 6262.5206 12060.5424 5076.5794 253.0210 -113113.7558 1031.8170 3.4812 0.0000 35339.7169 -53086.0774 309.6246 -88425.7943 -52894.5876 308.2472 -12051.1360 110.8402 456398.7744 14.7369 14.7918 SMD 2836900 -22.7804 -5.00016 -22.9541 0 0 -2.56702 PRESSURE: 2836900 -11642.2 -429.878 -15.3646 -429.878 -11880.8 186.038 23.2807 187.371 -13744.3 GPRESSURE: 2836900 429.813 -342.13 -208.283 -346.014 226.497 164.074 96.0159 -9.68357 -1714.24 PRESSAVG: 2836900 840.863 -171.155 135.4 -171.155 381.737 81.7713 175.24 82.855 -1175.42 GPRESSAVG: 2836900 831.508 -176.347 126.874 -168.547 387.74 100.073 198.223 76.1055 -1172.94 ENERGY: 2836900 6329.5585 12220.1195 5009.7505 250.5669 -113138.5338 1173.3578 3.7085 0.0000 35102.6354 -53048.8366 307.5475 -88151.4721 -52864.7178 309.0449 -12422.4354 -352.6426 456046.0360 15.7250 15.4349 SMD 2837000 -23.8696 -4.73165 -22.9852 0 0 -0.473773 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2837000 -10563.3 -471.009 385.794 -471.009 -10949.4 456.163 408.449 441.08 -12812.8 GPRESSURE: 2837000 1479.79 -455.856 237.556 -210.056 1124.74 89.9446 98.5345 98.979 -803.718 PRESSAVG: 2837000 807.696 -170.479 100.954 -170.479 375.672 161.657 129.989 154.629 -1147.64 GPRESSAVG: 2837000 810.236 -165.903 108.896 -179.356 370.479 159.502 121.426 144.151 -1149.13 TIMING: 2837000 CPU: 65996.5, 0.0233181/step Wall: 65996.5, 0.0233181/step, 20.4875 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2837000 6310.5356 12209.9605 5030.9999 262.8895 -113491.4633 1454.5602 1.7836 0.0000 35200.3764 -53020.3575 308.4038 -88220.7338 -52843.2348 309.1380 -11441.8248 600.2695 455017.5696 11.9076 10.5289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2837000 WRITING COORDINATES TO DCD FILE AT STEP 2837000 WRITING COORDINATES TO RESTART FILE AT STEP 2837000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2837000 FINISHED WRITING RESTART VELOCITIES SMD 2837100 -24.4012 -4.70939 -23.2733 0 -0 19.472 PRESSURE: 2837100 -10854.3 -383.218 233.093 -383.218 -11537.8 214.572 255.536 207.589 -12755.6 GPRESSURE: 2837100 1002.21 7.41514 21.1775 -12.3165 705.783 148.207 158.188 313.376 -606.693 PRESSAVG: 2837100 783.232 -56.9239 65.6405 -56.9239 396.295 153.704 87.8892 146.052 -1270.6 GPRESSAVG: 2837100 786.876 -51.7855 58.8182 -66.1987 399.275 141.004 93.2092 155.132 -1265.25 ENERGY: 2837100 6263.4183 12196.9648 5064.4082 255.4882 -113383.7474 1283.3667 1.6308 0.0000 35195.6561 -53122.8142 308.3624 -88318.4703 -52932.6829 308.2484 -11715.8774 367.1003 455006.6648 -30.3575 -26.3668 SMD 2837200 -24.6875 -4.7252 -23.8985 0 -0 62.845 PRESSURE: 2837200 -11155.5 -315.395 306.58 -315.395 -11575.5 110.689 334.951 103.204 -13637.4 GPRESSURE: 2837200 1031.73 -43.9291 132.584 59.0335 390.071 175.4 284.478 326.474 -1329.21 PRESSAVG: 2837200 920.247 -71.0328 154.745 -71.0328 393.945 129.766 183.874 119.754 -1299.14 GPRESSAVG: 2837200 921.131 -73.1793 158.723 -50.5116 393.057 129.576 185.141 125.907 -1288.64 ENERGY: 2837200 6231.6382 12217.8503 5054.9575 245.8872 -113223.8779 1126.8076 2.9349 0.0000 35234.2191 -53109.5830 308.7003 -88343.8021 -52923.3715 308.6920 -12122.7971 30.8654 455800.2304 5.0169 8.5146 SMD 2837300 -24.5862 -4.66896 -24.0354 0 -0 72.2846 PRESSURE: 2837300 -11369 46.5289 361.876 46.5289 -11907.6 -111.75 385.342 -122.123 -13872.9 GPRESSURE: 2837300 945.167 50.9958 259.883 119.782 235.66 -8.85152 363.134 -0.426276 -1444.89 PRESSAVG: 2837300 854.502 -15.6543 165.552 -15.6543 442.97 193.392 195.013 185.463 -1229.57 GPRESSAVG: 2837300 852.502 -7.05309 167.724 -32.5354 455.749 203.061 197.49 177.828 -1237.07 ENERGY: 2837300 6351.7718 12268.6210 4982.6061 230.2129 -113423.8968 1308.8715 2.2250 0.0000 35167.6430 -53111.9455 308.1170 -88279.5885 -52936.1136 308.9357 -12383.1653 -88.0203 456719.9526 22.6331 23.7285 SMD 2837400 -24.5418 -5.05899 -23.7101 0 -0 49.6168 PRESSURE: 2837400 -11149.5 41.4889 -44.3873 41.4889 -11799.4 472.799 -8.682 478.791 -13004.9 GPRESSURE: 2837400 977.551 19.7674 -97.1236 157.063 524.514 296.734 -44.4955 562.908 -976.923 PRESSAVG: 2837400 671.774 -49.7585 165.587 -49.7585 451.321 197.029 195.635 195.55 -1211.83 GPRESSAVG: 2837400 673.368 -64.9993 168.997 -43.2388 443.523 201.821 198.178 191.784 -1209.57 ENERGY: 2837400 6235.3507 12229.5375 5009.3943 247.0208 -113216.2579 1168.4537 2.7235 0.0000 35175.5631 -53148.2144 308.1864 -88323.7775 -52962.6009 308.6302 -11984.5940 175.0475 457148.2238 -29.5772 -30.8947 SMD 2837500 -24.0013 -4.9818 -23.375 0 -0 26.2644 PRESSURE: 2837500 -11723.7 -415.107 200.106 -415.107 -12029.4 159.456 221.067 170.043 -13575 GPRESSURE: 2837500 537.173 -213.11 168.45 -34.566 419.74 177.03 149.911 118.948 -1359.17 PRESSAVG: 2837500 620.558 -93.157 83.5382 -93.157 433.914 98.8563 110.336 108.651 -1077.54 GPRESSAVG: 2837500 611.975 -92.5219 72.9329 -93.8737 432.656 91.1396 102.26 105.476 -1081.57 ENERGY: 2837500 6422.9255 12259.2186 5026.3478 252.6507 -113434.1497 1219.2022 0.9768 0.0000 35119.7974 -53133.0307 307.6978 -88252.8281 -52951.1380 308.5869 -12442.7004 -134.0871 455303.1441 -7.6904 -12.3122 SMD 2837600 -23.3872 -4.77844 -23.1339 0 -0 9.4449 PRESSURE: 2837600 -12119.5 224.858 66.6041 224.858 -12749.2 -147.291 94.6793 -141.881 -13165.8 GPRESSURE: 2837600 455.746 263.908 108.243 422.29 -105.041 -95.4268 96.6526 154.503 -904.366 PRESSAVG: 2837600 656.833 -31.1343 88.2999 -31.1343 424.4 33.4096 110.301 41.0991 -1134.38 GPRESSAVG: 2837600 651.854 -30.4372 102.306 -34.6373 420.685 22.2937 102.169 46.6871 -1131.88 ENERGY: 2837600 6364.5865 12211.3720 5075.8429 252.2606 -113378.5811 1174.3949 1.4929 0.0000 35149.3607 -53149.2706 307.9568 -88298.6314 -52962.3058 308.8488 -12678.1714 -184.5538 456196.9020 -17.7155 -19.7800 SMD 2837700 -23.0168 -4.85091 -23.0802 0 -0 5.64045 PRESSURE: 2837700 -10995.8 39.6731 71.6476 39.6731 -11754.4 79.6452 84.2273 84.0453 -12955.8 GPRESSURE: 2837700 935.709 197.718 -31.8459 121.352 702.008 137.581 -34.1686 163.925 -582.822 PRESSAVG: 2837700 739.073 -58.9853 158.824 -58.9853 364.9 126.367 179.849 130.911 -1116.75 GPRESSAVG: 2837700 757.38 -60.3814 150.941 -60.1875 361.829 139.536 192.171 142.718 -1128.28 ENERGY: 2837700 6312.8917 12209.9688 4996.7708 251.3844 -113515.4641 1505.8008 0.9477 0.0000 35107.3616 -53130.3383 307.5889 -88237.6999 -52941.1116 308.0582 -11902.0150 351.6314 455431.4145 -4.2582 -3.0241 SMD 2837800 -22.9653 -4.49672 -23.0189 0 -0 1.31203 PRESSURE: 2837800 -11316 -12.5708 57.8484 -12.5708 -12002.7 207.076 64.8753 211.112 -13382.2 GPRESSURE: 2837800 508.462 -98.6261 74.6156 -119.315 154.894 101.844 126.253 182.83 -1406.89 PRESSAVG: 2837800 665.201 -24.2855 125.492 -24.2855 431.687 80.1774 136.214 84.7155 -1103.75 GPRESSAVG: 2837800 653.699 -19.9272 121.84 -22.7886 436.576 69.3786 121.559 78.4862 -1107.29 ENERGY: 2837800 6430.8254 12192.8932 5003.9543 249.0938 -113523.9989 1336.4908 0.6934 0.0000 35223.4860 -53086.5619 308.6063 -88310.0479 -52904.4678 308.0274 -12233.6540 -247.8431 456868.0015 -2.2889 -5.6715 SMD 2837900 -23.309 -4.74401 -23.1301 0 -0 8.96855 PRESSURE: 2837900 -11103 245.72 249.759 245.72 -11913 54.8022 249.427 52.0219 -12470.7 GPRESSURE: 2837900 1166.54 168.717 62.8609 144.551 375.728 23.0272 141.882 90.1141 -710.643 PRESSAVG: 2837900 710.237 31.2188 146.647 31.2188 407.541 121.189 146.202 122.123 -1043.93 GPRESSAVG: 2837900 712.042 25.1386 160.306 34.6172 411.448 119.435 155.95 124.61 -1034.94 ENERGY: 2837900 6444.2489 12231.2123 5008.2879 252.6108 -113644.6918 1602.0159 0.0892 0.0000 35010.9569 -53095.2699 306.7442 -88106.2268 -52911.3729 308.4358 -11828.9076 277.2094 456090.2678 24.6177 29.5164 SMD 2838000 -23.6406 -4.91136 -23.2988 0 -0 20.6198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2838000 -11728.3 -372.139 151.757 -372.139 -11462.4 165.555 177.761 164.378 -12783.3 GPRESSURE: 2838000 534.079 -219.016 81.058 -183.024 641.159 256.989 197.452 234.12 -947.16 PRESSAVG: 2838000 702.332 23.7396 164.335 23.7396 325.774 115.91 178.326 112.816 -1138.46 GPRESSAVG: 2838000 706.871 21.3788 155.302 21.2263 325.418 130.76 172.488 109.55 -1137.06 TIMING: 2838000 CPU: 66019.8, 0.0233806/step Wall: 66019.8, 0.0233806/step, 20.536 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2838000 6324.0674 12375.2199 5069.1550 246.4986 -113378.1124 1224.2358 1.2948 0.0000 35022.4557 -53115.1851 306.8450 -88137.6408 -52928.0413 308.7640 -11991.3223 76.0263 456437.7352 -36.7865 -34.9249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2838000 WRITING COORDINATES TO DCD FILE AT STEP 2838000 WRITING COORDINATES TO RESTART FILE AT STEP 2838000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2838000 FINISHED WRITING RESTART VELOCITIES SMD 2838100 -23.8009 -4.70943 -23.3848 0 -0 26.525 PRESSURE: 2838100 -11944.3 -39.002 163.32 -39.002 -12668.9 144.063 197.914 137.867 -13014.6 GPRESSURE: 2838100 573.024 -109.879 100.299 -16.2193 113.151 62.4107 234.647 72.3167 -1031.09 PRESSAVG: 2838100 789.246 -42.7787 80.3492 -42.7787 425.749 89.4115 114.725 87.5874 -1125.27 GPRESSAVG: 2838100 791.907 -42.4596 83.2111 -35.3356 421.001 89.5653 117.495 81.7124 -1123.7 ENERGY: 2838100 6433.8194 12130.5028 4999.9629 242.0068 -113531.4813 1310.8764 2.1969 0.0000 35268.5379 -53143.5782 309.0010 -88412.1161 -52957.4258 308.7010 -12542.5842 -114.9713 455411.9354 29.9081 29.7362 SMD 2838200 -23.6573 -4.71267 -22.8881 0 0 -8.05382 PRESSURE: 2838200 -11532.2 -293.028 139.167 -293.028 -12130.5 61.5556 167.348 59.9916 -13391.4 GPRESSURE: 2838200 931.426 -276.27 200.735 -146.9 157.128 47.9581 265.106 27.4491 -1472.03 PRESSAVG: 2838200 802.225 -10.1239 90.4832 -10.1239 401.651 110.345 119.866 104.618 -1109.3 GPRESSAVG: 2838200 794.399 -5.01479 90.7997 -21.2172 411.2 104.277 122.173 115.596 -1112.13 ENERGY: 2838200 6422.5257 12205.5944 5028.2012 262.0082 -113193.6367 1033.9250 1.5806 0.0000 35068.8372 -53170.9644 307.2513 -88239.8016 -52993.5375 308.1050 -12351.3361 -127.8254 456294.6170 31.5245 31.1556 SMD 2838300 -23.0415 -4.49912 -23.0821 0 -0 5.35513 PRESSURE: 2838300 -11368 -512.101 -179.375 -512.101 -11824.8 -276.454 -154.419 -268.81 -12949.2 GPRESSURE: 2838300 872.702 -238.497 -174.568 -264.42 170.054 -123.276 -64.0494 -17.3967 -879.16 PRESSAVG: 2838300 787.941 -128.536 61.8135 -128.536 325.354 45.9081 87.812 51.3268 -1152.63 GPRESSAVG: 2838300 788.19 -126.293 56.928 -131.205 317.527 47.7301 85.885 48.9911 -1149.05 ENERGY: 2838300 6401.0686 12245.0343 4997.3912 248.1797 -113561.5870 1275.6818 1.5479 0.0000 35116.9733 -53275.7101 307.6731 -88392.6834 -53084.5090 308.3449 -12047.3292 54.5323 454940.0666 -13.1121 -14.4432 SMD 2838400 -23.0717 -4.41394 -23.0199 0 -0 0.964648 PRESSURE: 2838400 -12104.3 -470.732 448.351 -470.732 -12375.8 -235.701 472.614 -230.301 -13505.4 GPRESSURE: 2838400 395.881 -154.302 361.69 -323.234 225.572 -133.131 419.535 -219.551 -1305.76 PRESSAVG: 2838400 733.545 -83.5025 128.829 -83.5025 421.828 186.16 154.019 193.986 -1135.26 GPRESSAVG: 2838400 736.487 -92.9738 130.374 -75.2087 424.624 187.251 156.117 176.629 -1144.08 ENERGY: 2838400 6356.0563 12224.8379 5075.8552 245.9372 -113780.8380 1330.8013 1.4456 0.0000 35282.5777 -53263.3268 309.1240 -88545.9045 -53073.9248 308.5463 -12661.8528 -228.1009 455021.5278 6.7029 5.6762 SMD 2838500 -23.2877 -4.70506 -23.087 0 -0 5.55486 PRESSURE: 2838500 -11990 31.8528 134.571 31.8528 -11590.3 -217.783 159.934 -218.939 -13280.2 GPRESSURE: 2838500 517 -22.5804 143.391 -64.6171 292.137 -140.187 209.008 -210.686 -1035.42 PRESSAVG: 2838500 751.227 -46.4103 76.4874 -46.4103 580.267 -8.56312 102.642 -9.57741 -1220.59 GPRESSAVG: 2838500 751.824 -38.8558 70.3797 -51.0259 578.453 -6.94737 102.744 22.7252 -1222.01 ENERGY: 2838500 6344.9086 12125.3929 5058.5789 253.3936 -113497.4000 1142.6085 1.4712 0.0000 35244.9083 -53326.1380 308.7940 -88571.0463 -53142.1600 309.2661 -12286.8157 -75.4266 455392.1475 36.9693 36.0884 SMD 2838600 -23.4205 -4.81239 -23.2399 0 -0 16.1108 PRESSURE: 2838600 -11383.1 -117.394 99.3011 -117.394 -10886.2 192.416 115.826 189.361 -13172.4 GPRESSURE: 2838600 792.305 -126.335 67.3748 -104.075 777.726 -25.4276 -108.118 64.4352 -1148.6 PRESSAVG: 2838600 720.248 -185.706 -34.9548 -185.706 371.706 81.7792 -17.133 82.1203 -1233.14 GPRESSAVG: 2838600 722.772 -192.14 -26.2632 -183.2 360.211 82.3839 -24.314 65.8417 -1230.02 ENERGY: 2838600 6396.7948 12168.9782 5038.1385 256.9853 -113389.1326 1315.5694 0.8426 0.0000 34931.7776 -53280.0462 306.0505 -88211.8238 -53099.6454 308.0305 -11813.8935 140.4781 455226.1822 -47.0612 -49.0132 SMD 2838700 -23.224 -5.06098 -23.3606 0 -0 24.427 PRESSURE: 2838700 -11953 -141.509 346.53 -141.509 -11969.9 351.342 351.752 353.372 -12822.5 GPRESSURE: 2838700 682.175 -71.4523 121.134 -112.697 141.731 290.02 35.3955 359.432 -907.604 PRESSAVG: 2838700 694.183 -102.54 130.027 -102.54 430.462 27.2875 142.758 27.4616 -1144.25 GPRESSAVG: 2838700 691.78 -95.1577 127.088 -99.5588 440.914 27.1289 145.656 19.8744 -1146.49 ENERGY: 2838700 6423.7737 12198.7418 5012.3062 233.7582 -113287.4761 1153.7724 0.5950 0.0000 35032.4833 -53232.0455 306.9328 -88264.5288 -53046.1781 307.7432 -12248.4726 -27.8995 456320.6961 -6.5366 -4.5995 SMD 2838800 -23.3941 -5.17341 -23.0737 0 -0 4.42372 PRESSURE: 2838800 -11532.1 -212.749 277.275 -212.749 -11789.9 -204.601 295.109 -207.542 -12690.7 GPRESSURE: 2838800 738.101 -173.256 238.09 -63.3008 348.459 -175.93 235.955 -30.3841 -904.998 PRESSAVG: 2838800 786.717 -16.0162 49.2715 -16.0162 395.821 40.7614 61.3637 41.1906 -1154.93 GPRESSAVG: 2838800 790.711 -14.3496 42.4332 -14.4869 397.932 35.0399 69.0789 53.415 -1154.79 ENERGY: 2838800 6332.3191 12221.2232 5045.8250 257.4457 -113476.9611 1382.3651 1.4701 0.0000 35086.5602 -53149.7527 307.4066 -88236.3128 -52957.9760 308.2901 -12004.2259 60.5206 455918.2136 9.2032 11.2849 SMD 2838900 -23.517 -5.03098 -23.3648 0 -0 24.5811 PRESSURE: 2838900 -11150.3 -327.535 -153.439 -327.535 -11573 -405.659 -146.025 -392.815 -12652.7 GPRESSURE: 2838900 1198.31 -288.984 109.332 -173.344 636.159 -149.817 30.2879 -264.51 -625.703 PRESSAVG: 2838900 649.997 -104.192 -24.2892 -104.192 382.503 -0.109369 -11.9431 8.64764 -1086.18 GPRESSAVG: 2838900 647.539 -118.539 -7.77875 -105.613 382.954 9.51438 -12.6533 5.56502 -1084.2 ENERGY: 2838900 6437.0265 12194.2438 5047.0180 270.8482 -113852.5830 1620.2768 0.8681 0.0000 35173.0041 -53109.2976 308.1640 -88282.3017 -52932.4091 308.5526 -11791.9886 402.9208 455440.7672 -17.8928 -17.9035 SMD 2839000 -23.4894 -4.86747 -23.3345 0 -0 22.4059 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2839000 -11630.6 -146.365 44.1692 -146.365 -11897.8 117.997 43.1997 123.958 -13443.1 GPRESSURE: 2839000 884.269 -76.104 -33.846 24.7833 377.013 -111.975 177.855 147.926 -1245.51 PRESSAVG: 2839000 795.796 -164.574 18.6977 -164.574 319.697 84.1441 27.1726 91.4896 -1099.92 GPRESSAVG: 2839000 796.435 -160.556 18.7023 -154.436 322.272 79.001 16.0095 80.6326 -1096.48 TIMING: 2839000 CPU: 66043.1, 0.0232979/step Wall: 66043.1, 0.0232979/step, 20.4569 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2839000 6407.2570 12193.1636 5133.7886 247.0543 -113713.4642 1374.1856 0.5662 0.0000 35216.2868 -53141.1621 308.5432 -88357.4489 -52958.4149 308.6160 -12323.8251 5.2568 457102.8609 5.1894 7.4087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2839000 WRITING COORDINATES TO DCD FILE AT STEP 2839000 WRITING COORDINATES TO RESTART FILE AT STEP 2839000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2839000 FINISHED WRITING RESTART VELOCITIES SMD 2839100 -23.3422 -4.83975 -23.098 0 -0 5.90805 PRESSURE: 2839100 -11922.5 188.042 -709.111 188.042 -11463.8 53.7268 -699.166 57.1708 -13626.7 GPRESSURE: 2839100 614.398 412.117 -413.346 21.4432 526.802 -39.2809 -401.403 -3.62793 -1344.43 PRESSAVG: 2839100 747.769 -50.2588 -6.44774 -50.2588 352.958 -1.05764 -0.513198 6.84612 -1109.16 GPRESSAVG: 2839100 745.855 -63.3434 -19.6678 -54.8486 344.638 -4.91888 10.1884 23.0173 -1104.68 ENERGY: 2839100 6410.4909 12158.1883 5098.8751 255.7568 -113512.2472 1245.3606 1.0130 0.0000 35225.0456 -53117.5170 308.6199 -88342.5626 -52929.8817 309.2384 -12337.6797 -67.7432 457766.1496 -2.8104 -4.7290 SMD 2839200 -23.2688 -4.50135 -23.1938 0 -0 12.4898 PRESSURE: 2839200 -11514 -241.435 -261.41 -241.435 -12019.6 -103.158 -247.559 -101.585 -13019.4 GPRESSURE: 2839200 887.852 -106.476 -139.745 3.78463 367.105 181.153 167.697 152.874 -791.182 PRESSAVG: 2839200 701.717 -26.4795 32.2744 -26.4795 313.325 22.6484 49.0581 25.7022 -996.057 GPRESSAVG: 2839200 702.658 -18.2913 50.4342 -34.1445 312.133 30.7472 44.0781 22.7056 -1003.68 ENERGY: 2839200 6364.0255 12252.0945 5061.4181 239.0945 -113493.0057 1294.2048 0.9799 0.0000 35234.5889 -53046.5996 308.7036 -88281.1885 -52862.3110 308.8704 -12184.3660 154.5916 457392.3862 6.3284 3.7051 SMD 2839300 -23.3931 -4.26896 -23.2828 0 -0 18.6079 PRESSURE: 2839300 -11829.7 -203.736 -280.868 -203.736 -12360.2 207.997 -266.132 200.596 -13512.1 GPRESSURE: 2839300 528.331 -46.062 -134.607 -131.778 49.7309 308.068 23.3238 69.2827 -1365.39 PRESSAVG: 2839300 858.238 -35.1116 -110.435 -35.1116 303.167 65.5756 -95.2239 62.8949 -1136.7 GPRESSAVG: 2839300 857.553 -31.8616 -111.117 -18.4829 306.135 64.5046 -88.5585 55.741 -1135.69 ENERGY: 2839300 6453.1533 12265.6201 5065.5867 246.8740 -113663.1318 1391.5586 1.0370 0.0000 35147.7096 -53091.5925 307.9424 -88239.3021 -52908.8764 309.2048 -12567.3287 -262.4414 456862.1342 8.2361 9.3338 SMD 2839400 -23.6638 -4.29598 -23.2039 0 -0 13.0523 PRESSURE: 2839400 -11233.5 -23.6783 17.9603 -23.6783 -12047.7 124.134 37.3927 123.702 -13350.3 GPRESSURE: 2839400 882.016 135.081 155.764 44.9687 371.586 82.4664 87.509 171.845 -1337.08 PRESSAVG: 2839400 820.383 -83.6779 48.5106 -83.6779 461.641 200.191 63.4952 203.419 -1192.98 GPRESSAVG: 2839400 820.077 -76.8204 33.8279 -90.9983 456.86 203.926 68.7209 198.241 -1190.09 ENERGY: 2839400 6389.7752 12168.9681 5049.5035 258.1655 -113546.5504 1277.3630 2.0241 0.0000 35359.9650 -53040.7860 309.8020 -88400.7511 -52857.8824 309.3290 -12210.5081 -27.8250 455620.4674 29.6815 28.9475 SMD 2839500 -23.9189 -4.41606 -22.9809 0 0 -2.50674 PRESSURE: 2839500 -11011.2 -141.691 -293.568 -141.691 -11731.7 -67.4627 -289.15 -59.0913 -12646.5 GPRESSURE: 2839500 923.128 -11.6358 -290.3 -57.0779 488.456 -20.2337 -134.991 42.551 -1079.6 PRESSAVG: 2839500 772.338 -36.4157 -9.42873 -36.4157 295.977 0.840702 9.90327 2.2771 -1048.71 GPRESSAVG: 2839500 769.725 -45.4631 -1.45112 -50.7132 298.486 -10.3328 0.621814 10.4627 -1050.08 ENERGY: 2839500 6374.5007 12235.8998 5026.0313 241.6175 -113430.7622 1245.7914 1.3252 0.0000 35282.1249 -53023.4714 309.1200 -88305.5964 -52837.5795 308.8761 -11796.4538 110.6614 456346.1448 6.5351 6.0436 SMD 2839600 -23.7717 -4.66021 -23.0145 0 0 -0.240954 PRESSURE: 2839600 -10679.2 161.503 70.1101 161.503 -11327.2 450.744 75.5368 461.939 -12149.2 GPRESSURE: 2839600 1575.87 280.431 278.655 262.409 963.708 511.035 -128.052 302.177 -244.652 PRESSAVG: 2839600 678.39 28.886 -47.6292 28.886 283.77 139.276 -43.0672 151.118 -1034.12 GPRESSAVG: 2839600 684.654 29.4185 -52.5676 38.1531 298.254 146.597 -46.4971 142.102 -1032.63 ENERGY: 2839600 6326.7520 12210.6462 5065.2117 245.6623 -113806.1897 1644.8414 1.9960 0.0000 35184.6904 -53126.3897 308.2664 -88311.0800 -52940.8440 309.1960 -11385.2094 764.9759 456221.3790 -23.9856 -16.5751 SMD 2839700 -23.5179 -4.4724 -23.1776 0 -0 11.0195 PRESSURE: 2839700 -10897.8 55.8831 90.8338 55.8831 -12265.3 440.329 84.7304 451.534 -12861.6 GPRESSURE: 2839700 1010.72 203.066 -16.9317 26.8112 -80.9888 201.06 -265.859 243.023 -746.375 PRESSAVG: 2839700 814.491 -78.6115 -10.4573 -78.6115 260.881 157.567 -11.3467 173.159 -1072.56 GPRESSAVG: 2839700 816.042 -72.0174 -10.2719 -75.3634 256.443 154.191 -5.97939 174.106 -1072.04 ENERGY: 2839700 6273.9066 12233.3430 5053.7440 270.9742 -113670.6789 1417.9119 0.8967 0.0000 35258.7680 -53161.1344 308.9154 -88419.9024 -52981.1106 308.9910 -12008.2571 61.1185 456401.6410 0.9369 0.1488 SMD 2839800 -23.4332 -4.52167 -23.0563 0 -0 2.52103 PRESSURE: 2839800 -11559.9 -63.3221 105.172 -63.3221 -12143.7 538.837 111.393 554.76 -13286.4 GPRESSURE: 2839800 689.789 71.9802 101.646 -56.3562 327.249 256.076 -4.03655 283.439 -1182.18 PRESSAVG: 2839800 769.714 -47.4314 52.9734 -47.4314 269.372 83.1974 53.0379 98.2842 -1061.04 GPRESSAVG: 2839800 777.774 -44.6249 59.3477 -57.4867 270.592 84.9317 46.9894 101.037 -1068.88 ENERGY: 2839800 6362.1878 12213.3324 5078.5656 245.9819 -113174.7398 976.7736 0.9635 0.0000 35152.4546 -53144.4804 307.9839 -88296.9350 -52959.1298 308.9608 -12330.0095 -55.0463 455927.8846 -7.3185 -6.8395 SMD 2839900 -23.5429 -5.11371 -23.0755 0 -0 3.78782 PRESSURE: 2839900 -11493 155.356 38.6418 155.356 -12242.9 107.684 46.9754 121.545 -13008.6 GPRESSURE: 2839900 760.899 201.889 69.9009 81.6586 336.811 17.1138 142.813 -28.0705 -720.122 PRESSAVG: 2839900 700.87 -104.564 -93.8713 -104.564 453.043 50.3414 -87.0916 65.218 -1121.47 GPRESSAVG: 2839900 694.674 -99.4758 -98.3238 -100.322 446.892 52.07 -82.4797 56.3703 -1116.68 ENERGY: 2839900 6310.8047 12213.0328 5046.9630 238.0926 -113709.8949 1448.8619 0.8482 0.0000 35264.4188 -53186.8729 308.9649 -88451.2917 -52993.3508 308.7850 -12248.1549 125.8623 455474.2780 10.8148 8.2943 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2840000 -23.5167 -4.94117 -22.9127 0 0 -7.59165 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2840000 -11522.1 -136.226 -85.1107 -136.226 -11742.4 233.076 -82.4085 244.58 -12895.6 GPRESSURE: 2840000 707.878 136.831 -40.0335 50.8046 588.311 47.6364 -316.53 314.48 -947.107 PRESSAVG: 2840000 689.669 -48.4167 21.0339 -48.4167 326.09 33.6894 32.129 46.3024 -1064.05 GPRESSAVG: 2840000 687.52 -59.5872 13.8296 -36.5053 325.701 32.1836 42.917 48.3173 -1072.83 TIMING: 2840000 CPU: 66066.5, 0.0233385/step Wall: 66066.5, 0.0233385/step, 20.486 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840000 6391.2440 12235.4822 5067.2791 233.0243 -113469.1753 1293.5810 2.8613 0.0000 35082.7804 -53162.9230 307.3735 -88245.7034 -52983.6787 308.4849 -12053.3864 116.3605 456577.4122 -16.0963 -19.8703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2840000 WRITING COORDINATES TO DCD FILE AT STEP 2840000 WRITING COORDINATES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART VELOCITIES SMD 2840100 -23.7669 -4.65003 -22.8364 0 0 -12.963 PRESSURE: 2840100 -11105.5 -175.418 59.5823 -175.418 -11004.9 -98.4186 77.113 -89.5676 -12599.9 GPRESSURE: 2840100 1259.62 -0.0291754 46.1715 -175.711 1199.73 -98.33 315.551 -123.777 -553.51 PRESSAVG: 2840100 773.055 -94.8935 51.8045 -94.8935 388.104 -27.6521 63.4946 -18.9583 -1150.63 GPRESSAVG: 2840100 772.127 -87.4219 70.5016 -106.109 393.045 -27.7543 50.8998 -9.21574 -1144.59 ENERGY: 2840100 6408.0511 12321.0112 5037.4038 241.8859 -113899.2620 1528.3498 2.5466 0.0000 35059.7668 -53300.2467 307.1719 -88360.0136 -53119.5366 308.3857 -11570.0757 635.2779 456478.4334 3.5109 6.8612 SMD 2840200 -23.9573 -4.56167 -23.1653 0 -0 9.81855 PRESSURE: 2840200 -12076.1 -110.813 -178.942 -110.813 -12650 92.1128 -163.741 95.4667 -13930.1 GPRESSURE: 2840200 62.0386 0.317874 22.2087 -57.2221 -376.055 92.792 -5.41714 183.319 -1836.23 PRESSAVG: 2840200 704.854 4.66668 5.24257 4.66668 406.001 26.662 23.5636 35.5952 -1076.77 GPRESSAVG: 2840200 707.314 5.7132 -2.85363 -0.693091 400.601 26.4902 43.9836 32.6961 -1078.48 ENERGY: 2840200 6422.4386 12172.3933 5081.5683 251.7703 -113453.4000 1118.6875 2.0502 0.0000 35072.8760 -53331.6156 307.2867 -88404.4916 -53144.6313 307.2986 -12885.3993 -716.7493 457089.9109 11.3614 9.8133 LDB: ============= START OF LOAD BALANCING ============== 66115.5 LDB: ============== END OF LOAD BALANCING =============== 66115.5 SMD 2840300 -23.9485 -5.10812 -23.2525 0 -0 15.8088 PRESSURE: 2840300 -11049.5 121.604 -127.227 121.604 -11486.1 -8.59026 -116.723 -7.41757 -13196.6 GPRESSURE: 2840300 1083.6 18.5323 137.162 231.067 648.232 106.783 10.214 -92.5473 -1237.18 PRESSAVG: 2840300 802.833 0.697274 76.7128 0.697274 430.643 94.5413 90.5458 97.9919 -1189.19 GPRESSAVG: 2840300 800.71 -15.4006 69.2064 3.76176 429.897 97.3255 79.736 99.9557 -1191.73 ENERGY: 2840300 6315.8658 12271.4339 5033.2477 243.7218 -113491.0046 1292.0243 0.7877 0.0000 35062.4783 -53271.4451 307.1956 -88333.9234 -53083.0744 308.0160 -11910.7782 164.8832 456967.4588 14.7623 12.9608 LDB: ============= START OF LOAD BALANCING ============== 66117.9 LDB: TIME 66117.9 LOAD: AVG 1.54361 MAX 1.5784 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25992 LDB: TIME 66117.9 LOAD: AVG 1.54361 MAX 1.5784 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25992 LDB: ============== END OF LOAD BALANCING =============== 66117.9 SMD 2840400 -23.9431 -5.08698 -23.1894 0 -0 11.3496 PRESSURE: 2840400 -11405.7 10.4768 -184.673 10.4768 -11909.9 -200.587 -170.759 -185.585 -12897.8 GPRESSURE: 2840400 765.352 -50.3704 -70.1791 131.531 334.214 -72.0411 -122.229 122.147 -942.357 PRESSAVG: 2840400 644.986 0.4702 76.4959 0.4702 393.307 102.167 92.7396 109.839 -1096.79 GPRESSAVG: 2840400 639.003 10.7558 79.4849 6.15695 402.089 106.772 79.4972 111.838 -1096.22 ENERGY: 2840400 6285.0113 12151.4385 4992.6134 235.8644 -113406.4098 1229.0219 1.5796 0.0000 35281.1913 -53229.6894 309.1119 -88510.8806 -53043.5798 307.4753 -12071.1439 52.4028 457617.6473 -19.5002 -18.3756 SMD 2840500 -24.0821 -4.973 -23.3161 0 -0 20.0862 PRESSURE: 2840500 -11790.9 -255.532 329.665 -255.532 -11615.9 27.2021 342.74 33.4821 -13627.5 GPRESSURE: 2840500 385.6 -142.863 155.009 -182.006 449.152 30.2821 151.692 148.59 -1445.02 PRESSAVG: 2840500 703.556 12.575 1.8252 12.575 403.729 -80.2112 14.5677 -66.9732 -1125.34 GPRESSAVG: 2840500 711.591 9.09311 7.60119 7.52952 397.993 -94.9064 23.2458 -62.3929 -1118.84 ENERGY: 2840500 6411.8810 12168.1473 5089.3509 259.0283 -113288.9103 1162.8572 1.6210 0.0000 34983.9598 -53212.0648 306.5077 -88196.0247 -53034.8187 308.2899 -12344.7456 -203.4225 458464.2949 -6.0194 -3.0862 SMD 2840600 -24.5426 -4.61797 -23.6184 0 -0 41.0188 PRESSURE: 2840600 -11103.2 220.059 482.712 220.059 -12148.1 -17.0582 490.134 -6.69349 -12827 GPRESSURE: 2840600 665.962 112.523 400.902 33.0274 271.21 -46.1666 340.869 -51.9613 -901.728 PRESSAVG: 2840600 737.652 -80.0643 140.174 -80.0643 440.545 59.4208 152.767 69.3042 -1139.56 GPRESSAVG: 2840600 725.019 -73.8004 135.328 -84.76 438.844 55.6479 150.475 66.2189 -1143.21 ENERGY: 2840600 6342.7414 12179.8567 5071.8686 241.3939 -113462.7104 1314.8327 2.6169 0.0000 35121.4030 -53187.9972 307.7119 -88309.4002 -53006.1673 307.7942 -12026.1016 11.8146 457328.6024 12.8793 6.8855 SMD 2840700 -24.3066 -4.6958 -23.621 0 -0 41.1332 PRESSURE: 2840700 -11663.5 156.89 79.1563 156.89 -12617 13.7105 89.1601 22.8803 -13371.9 GPRESSURE: 2840700 451.823 66.0673 -24.1148 5.84725 -207.94 46.0318 141.935 69.0143 -1373.18 PRESSAVG: 2840700 644.358 30.7305 130.82 30.7305 421.214 -59.424 143.616 -48.5402 -1151.91 GPRESSAVG: 2840700 647.65 26.4362 130.199 31.4572 416.284 -42.9677 133.049 -51.4956 -1148.88 ENERGY: 2840700 6295.8541 12191.2177 5096.4499 276.7399 -113401.0821 1093.1075 3.0036 0.0000 35270.4468 -53174.2628 309.0177 -88444.7095 -52982.5048 307.9288 -12550.7860 -376.4313 458164.5361 -28.7797 -28.3156 SMD 2840800 -24.1422 -4.99923 -23.4021 0 -0 25.8526 PRESSURE: 2840800 -11153.3 334.862 -176.342 334.862 -11167.4 -287.539 -174.383 -279.068 -12944.2 GPRESSURE: 2840800 1271.09 325.371 -123.455 134.939 1012.87 -284.494 -19.4028 -230.794 -915.616 PRESSAVG: 2840800 726.146 -5.50545 85.9397 -5.50545 471.781 -8.69536 91.4465 0.762857 -1160.8 GPRESSAVG: 2840800 739.156 -8.55871 86.5848 1.94515 475.535 -22.338 109.141 -10.8877 -1163.01 ENERGY: 2840800 6369.3314 12207.3087 5038.5567 264.7800 -113976.3277 1634.5779 1.6428 0.0000 35196.8147 -53263.3156 308.3726 -88460.1304 -53073.8471 308.1479 -11754.9549 456.1174 456610.7403 12.3773 17.2274 SMD 2840900 -23.8012 -5.12807 -23.3894 0 -0 24.9046 PRESSURE: 2840900 -10911.9 389.184 -348.181 389.184 -11440 -135.134 -332.13 -135.122 -13381.2 GPRESSURE: 2840900 1014.48 289.931 -33.8245 219.419 693.847 -198.449 -84.466 -158.757 -1083.31 PRESSAVG: 2840900 749.77 72.2614 74.5399 72.2614 483.347 -103.409 84.4378 -98.6139 -1193.29 GPRESSAVG: 2840900 742.461 63.3351 78.9063 70.2769 488.294 -93.7053 77.1868 -83.4124 -1186.47 ENERGY: 2840900 6348.2137 12164.2322 5090.2924 257.3295 -113459.0425 1246.6017 1.9230 0.0000 35099.7139 -53250.7360 307.5219 -88350.4499 -53063.9043 307.6572 -11911.0448 208.3373 456711.5261 13.2770 14.7609 SMD 2841000 -23.7004 -5.06589 -23.4045 0 -0 25.8819 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2841000 -11346.7 13.7863 -265.333 13.7863 -11108.4 -216.452 -264.367 -223.191 -13268.7 GPRESSURE: 2841000 878.33 24.9417 37.6362 26.5548 743.711 -171.671 -101.488 -277.421 -1196.33 PRESSAVG: 2841000 616.767 13.6276 8.93112 13.6276 370.771 -101.148 16.5305 -106.153 -1108.81 GPRESSAVG: 2841000 618.433 30.217 7.33823 11.0851 373.394 -111.884 18.1807 -111.322 -1108.55 TIMING: 2841000 CPU: 66089.8, 0.0233018/step Wall: 66089.8, 0.0233018/step, 20.4474 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2841000 6340.9256 12124.4899 5052.4042 248.2571 -113623.5338 1362.9912 3.1867 0.0000 35251.9361 -53239.3430 308.8555 -88491.2792 -53056.9935 308.1031 -11907.9616 141.9027 456967.9581 -40.4245 -38.9078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2841000 WRITING COORDINATES TO DCD FILE AT STEP 2841000 WRITING COORDINATES TO RESTART FILE AT STEP 2841000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2841000 FINISHED WRITING RESTART VELOCITIES SMD 2841100 -23.954 -5.44758 -23.5566 0 -0 36.3793 PRESSURE: 2841100 -11901.4 -57.8642 -231.746 -57.8642 -11565.3 -140.654 -220.578 -151.888 -13521 GPRESSURE: 2841100 346.794 -75.8115 -133.693 -53.9109 770.689 -43.2478 31.5093 -49.0244 -1368.22 PRESSAVG: 2841100 641.951 -7.36142 71.5904 -7.36142 631.837 -70.3051 80.8544 -78.9558 -1200.39 GPRESSAVG: 2841100 641.954 -15.1288 65.5916 -3.68671 625.773 -65.7176 82.4737 -86.0381 -1199.7 ENERGY: 2841100 6333.0343 12280.5146 5059.5032 267.5455 -113618.0852 1277.2527 3.4858 0.0000 35115.6898 -53281.0593 307.6618 -88396.7491 -53091.8579 307.6999 -12329.2203 -83.5801 456842.2314 24.4657 22.6752 SMD 2841200 -23.602 -5.33927 -23.4684 0 -0 30.184 PRESSURE: 2841200 -12105.6 330.106 54.5193 330.106 -11908.2 -40.6527 72.2504 -44.1983 -13593.7 GPRESSURE: 2841200 501.418 223.228 36.542 121.052 589.769 159.595 52.2597 211.249 -1105.06 PRESSAVG: 2841200 569.383 -25.8188 61.4442 -25.8188 585.996 -116.519 79.7829 -122.062 -1241.74 GPRESSAVG: 2841200 567.952 -23.0562 66.9751 -24.4353 587.876 -122.542 74.6901 -115.761 -1241.98 ENERGY: 2841200 6453.9601 12094.6566 5034.1804 239.1391 -113736.9117 1464.7305 2.3941 0.0000 35126.9388 -53320.9121 307.7604 -88447.8509 -53136.6257 308.0970 -12535.8408 -4.6235 457032.0496 -28.7882 -28.7178 SMD 2841300 -23.1686 -5.29487 -22.8891 0 0 -10.1337 PRESSURE: 2841300 -11444.2 55.9676 70.628 55.9676 -11758.9 282.749 81.0397 287.906 -13837.3 GPRESSURE: 2841300 910.201 128.101 167.919 62.8029 460.655 144.627 69.6644 258.553 -1453.75 PRESSAVG: 2841300 689.568 13.3269 -0.381732 13.3269 453.113 24.2517 13.4247 24.5531 -1187.09 GPRESSAVG: 2841300 684.377 8.65511 -2.70181 5.10285 448.004 40.0447 15.6301 27.2052 -1189.93 ENERGY: 2841300 6448.6265 12189.9796 5010.9664 244.0348 -113472.1855 1318.7936 2.7336 0.0000 34863.6353 -53393.4158 305.4535 -88257.0511 -53204.6820 308.0253 -12346.7958 -27.6323 456905.1260 -14.8022 -19.1820 SMD 2841400 -23.2778 -4.82004 -22.8667 0 0 -11.7609 PRESSURE: 2841400 -11773.9 341.016 57.7669 341.016 -12211.2 -41.7111 76.8464 -44.4913 -13444.9 GPRESSURE: 2841400 502.311 188.929 8.92493 258.766 169.857 202.982 -91.2264 -94.7613 -1441.87 PRESSAVG: 2841400 768.146 -42.4236 -39.437 -42.4236 409.065 -19.1032 -28.8123 -17.4499 -1124 GPRESSAVG: 2841400 760.913 -36.9545 -43.821 -36.3962 403.19 -32.5129 -26.032 -21.9329 -1126.27 ENERGY: 2841400 6394.1989 12069.3336 5031.2635 230.5773 -113388.2478 1176.9769 1.6984 0.0000 35110.4534 -53373.7458 307.6160 -88484.1992 -53185.4051 307.4299 -12476.6862 -256.5667 457058.2714 17.7361 12.6122 SMD 2841500 -23.2933 -4.48117 -23.0684 0 -0 2.18012 PRESSURE: 2841500 -11198.4 221.998 -131.651 221.998 -11387.9 -361.146 -122.807 -364.09 -12048.2 GPRESSURE: 2841500 829.885 200.398 -159.362 309.308 536.981 -213.787 -87.2765 -286.709 -395.434 PRESSAVG: 2841500 614.79 5.50005 5.81682 5.50005 494.169 -34.2345 20.2771 -36.009 -1159.2 GPRESSAVG: 2841500 627.272 -9.11038 14.3787 8.06442 496.528 -28.7416 20.2901 -33.5541 -1160.74 ENERGY: 2841500 6304.8887 12042.6091 5058.3135 235.7397 -113661.0926 1408.7617 1.0953 0.0000 35315.6033 -53294.0813 309.4134 -88609.6845 -53104.0289 307.3520 -11544.8149 323.8110 455573.8083 -16.7454 -12.3119 SMD 2841600 -23.1888 -4.45012 -23.4953 0 -0 31.7721 PRESSURE: 2841600 -11239.4 4.37689 125.757 4.37689 -10608 -220.939 136.313 -218.99 -12899.4 GPRESSURE: 2841600 754.067 -117.08 71.5375 -130.441 923.397 -194.037 142.924 -253.919 -1071.16 PRESSAVG: 2841600 650.342 -3.45913 111.77 -3.45913 556.946 -13.523 127.086 -11.8993 -1171.31 GPRESSAVG: 2841600 646.329 12.8215 100.547 -8.66795 560.526 -18.5136 128.616 -13.9579 -1168.58 ENERGY: 2841600 6367.5789 12047.1837 5006.2663 237.2004 -113450.4122 1315.8717 1.2463 0.0000 35202.8017 -53272.2632 308.4251 -88475.0649 -53090.5774 307.9050 -11582.2748 202.1025 457195.7001 11.9941 12.7569 SMD 2841700 -23.5524 -4.54012 -22.9333 0 0 -7.34436 PRESSURE: 2841700 -11865.6 142.789 -122.036 142.789 -12111.7 -491.915 -95.8823 -494.11 -12611.7 GPRESSURE: 2841700 543.569 14.9906 23.1848 20.4603 26.9387 -250.585 45.4429 -432.063 -707.108 PRESSAVG: 2841700 659.065 10.256 128.602 10.256 429.666 -78.4762 144.237 -80.2521 -1141.05 GPRESSAVG: 2841700 665.844 -2.81757 146.161 11.4681 429.149 -73.3153 134.629 -81.6818 -1137.34 ENERGY: 2841700 6385.6931 12201.6866 5052.2926 257.5056 -113261.1630 1140.3635 1.2486 0.0000 34959.6395 -53262.7335 306.2946 -88222.3730 -53080.6630 307.8528 -12196.3159 -45.5335 457165.7292 -17.4393 -14.1151 SMD 2841800 -23.7249 -5.00024 -23.1966 0 -0 10.8775 PRESSURE: 2841800 -11766.7 -27.0876 187.983 -27.0876 -11576.2 -440.727 216.203 -447.543 -13321.9 GPRESSURE: 2841800 657.462 -97.8209 231.321 -75.9089 440.218 -366.101 406.387 -218.781 -1286.48 PRESSAVG: 2841800 589.465 37.7821 93.8366 37.7821 583.854 -18.3365 122.863 -24.7302 -1129.7 GPRESSAVG: 2841800 591.61 35.6676 83.65 38.7204 584.203 -14.2989 129.392 -24.5694 -1128.7 ENERGY: 2841800 6377.7484 12305.3280 5021.8963 247.3258 -113699.2523 1465.8672 1.3039 0.0000 35054.4411 -53225.3416 307.1252 -88279.7827 -53045.2140 308.3832 -12221.6159 -62.9347 456743.2752 14.5390 15.7044 SMD 2841900 -23.5961 -4.84382 -23.4024 0 -0 25.1064 PRESSURE: 2841900 -11972.6 -307.534 -200.826 -307.534 -11657.6 -78.0782 -190.311 -68.5796 -13457.2 GPRESSURE: 2841900 569.937 -197.378 -9.06743 -304.978 475.317 -80.8766 58.16 -11.1572 -1400.06 PRESSAVG: 2841900 674.668 -42.2462 119.471 -42.2462 538.307 -14.073 136.476 -10.415 -1159.57 GPRESSAVG: 2841900 669.024 -24.7594 120.126 -44.4921 542.444 -21.9838 142.646 -8.12945 -1166.2 ENERGY: 2841900 6302.3452 12276.1780 5018.2874 241.6972 -113551.0387 1330.4665 0.7960 0.0000 35126.1184 -53255.1500 307.7532 -88381.2684 -53070.0257 308.0076 -12362.4746 -118.2698 456369.8702 17.8027 15.0888 SMD 2842000 -23.4237 -5.32904 -23.5741 0 -0 36.9689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2842000 -12161.1 -105.02 -16.9391 -105.02 -11712.7 37.802 -12.0726 42.5823 -13562.9 GPRESSURE: 2842000 697.687 -95.4009 161.686 -171.957 645.971 88.9341 51.5651 -50.6439 -1395.18 PRESSAVG: 2842000 644.564 -9.43746 56.8681 -9.43746 511.533 56.3999 61.6877 63.3792 -1160.38 GPRESSAVG: 2842000 649.819 -15.1512 49.8589 -1.21614 507.514 59.7737 58.8716 67.9855 -1151.22 TIMING: 2842000 CPU: 66113, 0.0232791/step Wall: 66113, 0.0232791/step, 20.421 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2842000 6413.2862 12198.2177 5022.9069 238.4961 -113400.6828 1228.5508 1.1197 0.0000 35150.1786 -53147.9267 307.9640 -88298.1053 -52965.8831 309.0283 -12478.8721 -17.1732 457359.4041 -1.4285 2.0388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2842000 WRITING COORDINATES TO DCD FILE AT STEP 2842000 WRITING COORDINATES TO RESTART FILE AT STEP 2842000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2842000 FINISHED WRITING RESTART VELOCITIES SMD 2842100 -23.0108 -4.90952 -23.5197 0 -0 33.1241 PRESSURE: 2842100 -11153.2 -20.4506 67.7931 -20.4506 -11362.9 -78.4496 85.4487 -89.0337 -12833.5 GPRESSURE: 2842100 1122.42 -141.016 61.7061 69.3768 776.917 10.9512 131.137 76.092 -785.195 PRESSAVG: 2842100 765.889 -2.38652 121.416 -2.38652 481.741 41.956 127.237 39.5386 -1126.62 GPRESSAVG: 2842100 748.866 0.915689 123.216 -3.75267 493.635 47.5083 119.242 38.1429 -1134.23 ENERGY: 2842100 6285.6700 12277.9119 5049.4586 252.8169 -113625.4796 1513.5586 0.8405 0.0000 35114.1820 -53131.0410 307.6486 -88245.2230 -52945.1709 308.7774 -11783.1876 371.3802 456933.5004 40.3353 36.0916 SMD 2842200 -23.0256 -4.5656 -23.5305 0 -0 33.8039 PRESSURE: 2842200 -11214.2 -265.607 189.631 -265.607 -11571.2 127.105 202.295 106.642 -12926.9 GPRESSURE: 2842200 728.307 -224.516 83.6492 -175.096 568.735 180.949 173.214 110.869 -740.143 PRESSAVG: 2842200 635.944 -84.0068 166.96 -84.0068 441.135 -32.663 183.425 -50.0214 -1241.02 GPRESSAVG: 2842200 640.758 -87.8858 169.131 -76.4639 431.352 -34.173 179.671 -51.9724 -1238.35 ENERGY: 2842200 6415.8563 12168.8260 5074.8648 259.5280 -113483.8607 1383.6726 1.3634 0.0000 35084.2226 -53095.5271 307.3861 -88179.7496 -52917.4965 308.8169 -11904.1222 185.6330 457043.2331 -54.6484 -55.4145 SMD 2842300 -23.3596 -4.59302 -23.1126 0 -0 4.69698 PRESSURE: 2842300 -11502.9 -25.5652 -21.2593 -25.5652 -11842.2 70.5263 -15.2281 57.1505 -13120.8 GPRESSURE: 2842300 559.332 -46.3111 -4.3909 18.8331 539.71 69.204 42.6531 99.1209 -959.648 PRESSAVG: 2842300 867.088 -125.943 117.279 -125.943 356.962 -79.5535 122.792 -96.0369 -1193.35 GPRESSAVG: 2842300 870.101 -138.497 111.891 -129.367 365.837 -87.7344 130.727 -98.3338 -1196.69 ENERGY: 2842300 6408.7334 12203.2180 4982.8974 253.0276 -113376.1456 1311.9575 0.4215 0.0000 35090.3036 -53125.5865 307.4394 -88215.8901 -52942.9896 308.3420 -12155.3159 46.4645 456984.0773 10.2332 13.0812 SMD 2842400 -23.9493 -4.55662 -23.3396 0 -0 20.4008 PRESSURE: 2842400 -11416.3 186.831 319.486 186.831 -11523.2 -137.679 322.56 -144.166 -13674.9 GPRESSURE: 2842400 593.871 -116.482 269.489 50.1687 410.844 54.026 395.713 -17.9009 -1302.45 PRESSAVG: 2842400 696.099 -144.131 162.62 -144.131 471.676 -25.8446 165.922 -33.9098 -1211.49 GPRESSAVG: 2842400 697.04 -137.281 163.872 -142.601 462.421 -36.756 166.809 -34.9941 -1212.19 ENERGY: 2842400 6397.6328 12220.4127 4998.6366 265.7345 -113276.7380 1209.2594 0.2437 0.0000 35030.9645 -53153.8539 306.9195 -88184.8184 -52967.4226 308.6937 -12204.7769 -99.2437 456897.6275 -14.5733 -17.5778 SMD 2842500 -24.3284 -4.27642 -24.0854 0 -0 72.1485 PRESSURE: 2842500 -12015.6 -121.323 279.766 -121.323 -11943.5 -331.36 288.092 -334.628 -12972.1 GPRESSURE: 2842500 811.474 -66.5145 275.212 -110.505 495.849 -203.689 74.9673 -60.971 -883.033 PRESSAVG: 2842500 602.557 -54.2409 207.338 -54.2409 543.34 -168.403 214.018 -175.429 -1110.97 GPRESSAVG: 2842500 603.212 -51.8476 205.396 -61.1161 543.48 -143.305 213.407 -172.062 -1107.22 ENERGY: 2842500 6323.5913 12237.5423 4913.1948 249.4342 -113258.0086 1250.9938 0.3081 0.0000 35073.1991 -53209.7451 307.2896 -88282.9442 -53026.3672 307.9073 -12310.4110 141.4300 457285.2952 11.6424 13.1589 SMD 2842600 -23.8604 -4.34663 -23.7012 0 -0 45.3837 PRESSURE: 2842600 -11913.9 -273.544 560.23 -273.544 -11891 -144.025 571.33 -145.317 -13038.4 GPRESSURE: 2842600 675.955 -54.2078 371.026 -153.736 463.755 -65.7438 239.356 -107.789 -1124.75 PRESSAVG: 2842600 598.17 -113.006 178.653 -113.006 468.421 -101.984 187.384 -105.881 -1037.62 GPRESSAVG: 2842600 596.642 -107.877 187.802 -114.679 475.536 -123.34 186.09 -112.028 -1044.88 ENERGY: 2842600 6367.1366 12203.5580 4965.3808 250.2758 -113250.5357 1091.3096 0.8765 0.0000 35081.0183 -53290.9801 307.3581 -88371.9984 -53105.7216 307.9480 -12281.0858 4.9868 456374.1146 9.6560 9.1000 SMD 2842700 -22.8957 -4.86335 -23.3175 0 -0 18.6569 PRESSURE: 2842700 -12093.7 -14.0836 466.364 -14.0836 -11550.8 -146.852 485.237 -147.495 -13053.5 GPRESSURE: 2842700 374.065 30.8998 291.546 86.1306 654.453 11.5465 176.214 40.2169 -1030.77 PRESSAVG: 2842700 707.166 -171.867 93.213 -171.867 483.626 -15.3667 108.224 -14.7295 -1140.82 GPRESSAVG: 2842700 699.282 -177.854 88.4405 -179.828 460.203 -11.2309 109.156 -3.46091 -1137.96 ENERGY: 2842700 6370.6476 12181.7475 4963.8988 266.4553 -113295.7125 1101.4168 1.6498 0.0000 35045.3366 -53364.5601 307.0454 -88409.8967 -53185.1981 307.2519 -12232.6812 -0.7491 455794.4892 16.6573 7.1744 SMD 2842800 -22.334 -4.55207 -23.4052 0 -0 24.6802 PRESSURE: 2842800 -11279.1 -237.664 -99.7539 -237.664 -11752.2 -207.864 -82.748 -207.917 -13272.8 GPRESSURE: 2842800 587.935 -76.3967 94.8491 -84.107 481.23 -266.944 -72.1563 -71.7898 -1556.44 PRESSAVG: 2842800 811.93 -114.608 121.201 -114.608 394.88 -107.943 142.817 -108.378 -1195.46 GPRESSAVG: 2842800 814.246 -118.424 129.59 -94.4441 403.454 -101.949 147.976 -110.063 -1191.22 ENERGY: 2842800 6330.5820 12323.1543 4988.1566 254.7087 -113465.3228 1078.8240 1.3582 0.0000 35133.8845 -53354.6545 307.8212 -88488.5389 -53171.2922 308.9785 -12101.3596 -162.4241 455402.5934 3.7840 8.8279 SMD 2842900 -22.2824 -4.29635 -23.1894 0 -0 9.61549 PRESSURE: 2842900 -10802.8 181.655 -80.7987 181.655 -11788 -127.079 -76.6774 -137.82 -13005.6 GPRESSURE: 2842900 913.896 -94.3296 113.775 78.743 272.451 -87.1472 69.5875 -236.898 -1138.02 PRESSAVG: 2842900 793.816 -23.8649 27.0829 -23.8649 415.316 -38.8843 35.2082 -46.3643 -1166.97 GPRESSAVG: 2842900 798.989 -20.0506 20.6129 -41.0618 426.962 -39.5436 37.3446 -56.5448 -1172.62 ENERGY: 2842900 6396.0596 12103.0718 5029.6481 245.8572 -113529.5409 1230.5443 1.3417 0.0000 35290.2467 -53232.7715 309.1912 -88523.0183 -53046.0486 309.4406 -11865.4609 16.1079 455907.0175 14.0540 17.7780 SMD 2843000 -22.6289 -4.55628 -23.1107 0 -0 4.08183 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2843000 -11656.2 38.7199 -109.594 38.7199 -11398.6 -182.153 -101.592 -180.81 -13241.4 GPRESSURE: 2843000 634.188 -62.5123 -45.6005 78.7222 384.659 5.93151 -15.1775 44.4566 -1073.32 PRESSAVG: 2843000 753.617 8.91305 90.9753 8.91305 398.767 -70.4429 100.307 -76.4714 -1184.69 GPRESSAVG: 2843000 760.178 4.40183 87.764 13.023 391.954 -67.9029 91.1247 -68.3211 -1176.19 TIMING: 2843000 CPU: 66136.3, 0.0232924/step Wall: 66136.3, 0.0232924/step, 20.4261 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2843000 6332.6903 12277.0266 4949.9078 253.7935 -113440.4949 1316.1330 1.5532 0.0000 35080.3846 -53229.0059 307.3525 -88309.3905 -53046.2395 308.3549 -12098.7364 -18.1579 456771.5678 -10.7673 -8.0206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2843000 WRITING COORDINATES TO DCD FILE AT STEP 2843000 WRITING COORDINATES TO RESTART FILE AT STEP 2843000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2843000 FINISHED WRITING RESTART VELOCITIES SMD 2843100 -23.308 -4.63452 -22.8831 0 0 -11.8061 PRESSURE: 2843100 -11508.9 241.287 -152.401 241.287 -11637 -32.898 -153.438 -31.2184 -13254.5 GPRESSURE: 2843100 901.969 202.954 -138.212 180.043 918.477 81.6786 84.7733 149.105 -1017.96 PRESSAVG: 2843100 803.576 43.1952 80.6633 43.1952 315.221 -59.3631 86.158 -56.595 -1136.29 GPRESSAVG: 2843100 799.565 47.5627 90.5961 35.7634 314.154 -60.3716 83.3873 -64.5021 -1125.19 ENERGY: 2843100 6426.1367 12103.3699 4990.6909 263.3662 -113744.6989 1460.5612 0.8491 0.0000 35319.4141 -53180.3108 309.4467 -88499.7249 -52991.9439 308.5554 -12133.4365 267.4952 455362.8467 -5.8325 -3.8230 SMD 2843200 -23.4783 -5.07924 -23.5863 0 -0 36.9863 PRESSURE: 2843200 -11444.7 -1.89441 -57.1458 -1.89441 -11786.8 -121.873 -66.6021 -123.729 -13005.8 GPRESSURE: 2843200 924.15 16.7914 52.0912 -85.339 538.786 -11.7734 115.066 -191.963 -928.492 PRESSAVG: 2843200 725.837 41.4384 89.5857 41.4384 447.765 9.85874 84.4098 9.01045 -1184.14 GPRESSAVG: 2843200 732.265 39.3969 82.7475 55.009 444.63 12.5153 83.9229 4.90155 -1191.58 ENERGY: 2843200 6391.5372 12273.0724 4990.0491 239.5266 -113620.2922 1425.9231 0.6261 0.0000 35180.6838 -53118.8739 308.2313 -88299.5578 -52934.4496 309.3093 -12079.1103 178.1480 455486.0752 -3.5109 -4.8952 SMD 2843300 -23.4197 -4.46049 -23.3456 0 -0 20.1885 PRESSURE: 2843300 -11895.7 -306.109 366.582 -306.109 -12228 198.058 372.507 191.606 -13866.5 GPRESSURE: 2843300 629.522 -316.695 196.245 -266.545 22.57 105.363 385.851 -8.79799 -1507.15 PRESSAVG: 2843300 764.657 1.79321 90.2858 1.79321 482.891 -117.195 85.5942 -120.541 -1250.64 GPRESSAVG: 2843300 760.129 -5.51907 83.4504 -8.12506 487.7 -121.38 82.7836 -111.365 -1256.06 ENERGY: 2843300 6412.1819 12229.6382 5018.5921 256.5072 -113508.7905 1413.4584 0.9441 0.0000 35138.3741 -53039.0944 307.8606 -88177.4685 -52851.9858 308.7955 -12663.4207 -285.0178 455812.2195 -1.0298 -2.7438 SMD 2843400 -23.377 -4.54376 -23.1579 0 -0 7.07954 PRESSURE: 2843400 -11704.1 -514.694 217.887 -514.694 -11119.6 137.262 213.25 135.131 -12833 GPRESSURE: 2843400 1024.73 -408.257 134.718 -407.756 825.879 86.6593 176.303 236.615 -623.693 PRESSAVG: 2843400 682.935 -70.296 243.118 -70.296 420.762 28.6121 249.179 24.6698 -1157.73 GPRESSAVG: 2843400 683.16 -70.5576 256.42 -66.2068 415.462 23.5605 246.869 21.975 -1158.28 ENERGY: 2843400 6388.5845 12201.2604 4984.5505 253.2189 -113350.1367 1232.2324 1.0844 0.0000 35207.2478 -53081.9578 308.4640 -88289.2056 -52904.6573 308.4784 -11885.5951 408.9717 456283.8922 -18.0123 -19.8858 SMD 2843500 -23.3961 -4.50453 -23.1756 0 -0 8.23975 PRESSURE: 2843500 -11573.3 -127.081 534.375 -127.081 -11295.9 -302.906 533.314 -303.569 -13486.7 GPRESSURE: 2843500 993.36 -13.5474 596.796 20.8032 600.392 -198.204 512.842 -181.582 -1258.19 PRESSAVG: 2843500 642.252 -12.0729 131.979 -12.0729 479.05 -68.8358 125.448 -71.5279 -1146.23 GPRESSAVG: 2843500 641.893 -8.21301 118.861 -11.6995 476.765 -62.1522 135.057 -63.0805 -1140.33 ENERGY: 2843500 6407.9986 12182.3376 4988.0567 247.1733 -113379.0646 1182.9166 0.7911 0.0000 35275.8505 -53093.9401 309.0651 -88369.7906 -52909.9365 309.1071 -12118.6309 111.8543 456247.1220 -8.3094 -7.2241 SMD 2843600 -23.5277 -4.35278 -23.5118 0 -0 31.5268 PRESSURE: 2843600 -11850.9 -32.606 229.477 -32.606 -11953 -203.492 241.015 -198.795 -13793.3 GPRESSURE: 2843600 444.285 188.643 331.257 54.8584 138.253 -73.0626 199.156 -43.3971 -1479.2 PRESSAVG: 2843600 799.422 -25.4965 157.419 -25.4965 471.091 -35.4225 161.42 -34.3058 -1264.9 GPRESSAVG: 2843600 798.608 -30.9296 158.942 -23.2796 480.267 -38.2448 163.518 -37.3991 -1272.68 ENERGY: 2843600 6424.8232 12299.3652 5045.4754 238.1351 -113295.4491 1054.3261 1.0418 0.0000 35178.3800 -53053.9023 308.2111 -88232.2823 -52872.0654 309.4569 -12532.4220 -298.8884 456750.3348 1.8701 2.0634 SMD 2843700 -24.0448 -4.64318 -23.1871 0 -0 8.89684 PRESSURE: 2843700 -11638.7 -34.7601 397.827 -34.7601 -11348 -64.471 420.303 -63.1036 -13563.2 GPRESSURE: 2843700 823.843 -170.232 213.569 -23.6047 959.733 69.1474 79.0143 -42.4951 -1218.27 PRESSAVG: 2843700 722.275 -43.8896 49.7744 -43.8896 491.198 -63.7005 67.6863 -58.2691 -1242.75 GPRESSAVG: 2843700 710.525 -41.3281 52.4706 -47.7223 488.622 -63.2474 60.7072 -50.7719 -1236.47 ENERGY: 2843700 6413.1034 12137.0855 4989.5326 241.2327 -113429.9992 1317.1396 1.5293 0.0000 35280.7574 -53049.6186 309.1081 -88330.3761 -52867.6231 309.3825 -12183.2941 188.4365 455866.8996 -9.7578 -12.4413 SMD 2843800 -24.4193 -4.86569 -22.7656 0 0 -20.4522 PRESSURE: 2843800 -11712.4 -27.3885 41.0788 -27.3885 -12148 -31.5826 56.7032 -28.5984 -13192.2 GPRESSURE: 2843800 327.206 -18.8404 -385.93 -3.81672 151.165 42.2154 -140.749 79.677 -1269.05 PRESSAVG: 2843800 802.827 33.445 136.213 33.445 500.755 -17.9257 151.125 -15.5603 -1227.48 GPRESSAVG: 2843800 808.193 39.0175 135.365 36.9264 495.675 -11.3803 149.366 -22.0525 -1232.36 ENERGY: 2843800 6472.3838 12184.5092 4979.3453 249.1974 -113346.1683 1169.2988 0.8585 0.0000 35242.9624 -53047.6131 308.7769 -88290.5755 -52864.6072 309.8659 -12350.8825 -263.5588 456977.0388 25.3685 23.8369 SMD 2843900 -24.0355 -4.36112 -23.3966 0 -0 23.3151 PRESSURE: 2843900 -10673.1 70.111 47.2658 70.111 -11758.6 -47.1759 56.3525 -38.6616 -12820.1 GPRESSURE: 2843900 1285.34 -25.7502 -47.6183 241.871 356.589 -57.5156 -67.0064 37.2693 -850.081 PRESSAVG: 2843900 851.667 32.315 141.401 32.315 456.871 -72.608 152.68 -67.3348 -1232.71 GPRESSAVG: 2843900 858.57 25.7961 150.405 28.8387 459.424 -75.366 155.157 -70.3777 -1233.83 ENERGY: 2843900 6436.8312 12126.9650 4969.3273 232.8104 -113382.6068 1353.4702 0.9253 0.0000 35223.9832 -53038.2942 308.6106 -88262.2774 -52854.9238 309.1918 -11750.5988 263.9490 455962.8815 25.2766 28.0539 SMD 2844000 -23.2747 -4.00979 -23.6447 0 -0 40.4862 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2844000 -10975.5 -421.48 254.949 -421.48 -11759 138.908 258.304 142.143 -12963.6 GPRESSURE: 2844000 724.201 -335.794 233.96 -137.481 408.478 129.129 152.327 48.1852 -1179.68 PRESSAVG: 2844000 842.911 -58.4964 171.376 -58.4964 348.855 44.5152 175.747 50.0923 -1228.99 GPRESSAVG: 2844000 836.534 -38.3406 160.728 -59.5152 347.789 45.1745 178.655 41.6181 -1224.48 TIMING: 2844000 CPU: 66159.5, 0.0232057/step Wall: 66159.5, 0.0232057/step, 20.3436 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2844000 6360.7263 12070.9610 5033.8743 265.8370 -112962.6416 1023.8234 0.3312 0.0000 35170.7461 -53036.3424 308.1442 -88207.0885 -52852.2979 308.7571 -11899.3662 -15.6673 456591.1409 -12.4068 -13.3856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2844000 WRITING COORDINATES TO DCD FILE AT STEP 2844000 WRITING COORDINATES TO RESTART FILE AT STEP 2844000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2844000 FINISHED WRITING RESTART VELOCITIES SMD 2844100 -22.5803 -3.80744 -22.9395 0 0 -8.57929 PRESSURE: 2844100 -11712.3 135.325 -306.959 135.325 -11973.6 -232.035 -306.772 -232.058 -13114 GPRESSURE: 2844100 360.228 -11.948 -76.154 43.8397 98.9432 -51.083 -164.645 -220.799 -1062.28 PRESSAVG: 2844100 768.95 4.86186 101.551 4.86186 438.655 52.6159 103.962 56.7672 -1112.61 GPRESSAVG: 2844100 774.872 -14.1613 115.839 13.1058 438.368 45.72 97.9631 67.7025 -1109.65 ENERGY: 2844100 6326.7643 12254.2974 5069.7150 266.8940 -113307.3922 1090.5225 0.1964 0.0000 35319.5354 -52979.4671 309.4478 -88299.0025 -52795.2958 309.2767 -12266.6412 -201.0366 457378.6441 31.6641 34.5300 SMD 2844200 -22.3846 -4.01389 -23.2059 0 -0 9.85938 PRESSURE: 2844200 -11790.4 209.214 -33.1026 209.214 -11805.3 -8.64749 -33.0596 -20.799 -13260.5 GPRESSURE: 2844200 365.177 137.804 -323.261 75.8517 494.29 -7.81625 12.528 -32.8139 -993.545 PRESSAVG: 2844200 742.126 -13.6792 48.8056 -13.6792 511.218 8.83377 45.1613 3.03803 -1181.29 GPRESSAVG: 2844200 753.874 -17.7017 41.5159 -24.2167 502.919 15.6664 49.955 -0.880359 -1181.19 ENERGY: 2844200 6313.3385 12284.7272 5035.1103 253.9454 -113459.7028 1268.7614 0.5242 0.0000 35329.2889 -52974.0070 309.5333 -88303.2959 -52787.1190 310.0447 -12285.4315 -44.6927 456730.4341 24.0185 25.2006 LDB: ============= START OF LOAD BALANCING ============== 66208.6 LDB: ============== END OF LOAD BALANCING =============== 66208.6 SMD 2844300 -22.9337 -3.79011 -23.2602 0 -0 13.5624 PRESSURE: 2844300 -11195.6 -57.1568 428.055 -57.1568 -11863.3 -146.721 425.198 -155.487 -13930.1 GPRESSURE: 2844300 871.075 -46.7749 190.037 -18.8151 619.63 -110.05 62.3197 -100.427 -1375.15 PRESSAVG: 2844300 723.373 -62.3527 19.5427 -62.3527 453.042 -4.75942 21.04 -16.2278 -1179.54 GPRESSAVG: 2844300 717.983 -52.668 16.8768 -65.776 471.394 -11.1368 24.8685 -16.951 -1176.74 ENERGY: 2844300 6358.1302 12259.8655 5018.7818 248.9179 -113395.4936 1236.7717 1.8352 0.0000 35299.6962 -52971.4952 309.2740 -88271.1914 -52782.7205 309.8698 -12329.6694 38.5170 456552.8361 -1.0421 4.2115 LDB: ============= START OF LOAD BALANCING ============== 66210.9 LDB: TIME 66210.9 LOAD: AVG 1.53882 MAX 1.58588 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25496 LDB: TIME 66210.9 LOAD: AVG 1.53882 MAX 1.58588 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25496 LDB: ============== END OF LOAD BALANCING =============== 66210.9 SMD 2844400 -23.1514 -3.9018 -23.2501 0 -0 12.7942 PRESSURE: 2844400 -11791.4 -184.196 118.267 -184.196 -12128.7 269.484 127.556 258.413 -13345.7 GPRESSURE: 2844400 637.861 -90.6448 77.2401 -185.813 390.511 235.253 31.2355 38.169 -1030.82 PRESSAVG: 2844400 797.082 -124 43.4616 -124 460.73 70.3528 46.0444 58.5028 -1231.59 GPRESSAVG: 2844400 788.12 -119.535 45.4936 -115.762 452.818 78.401 39.2301 65.2612 -1233.69 ENERGY: 2844400 6485.5177 12284.0225 4994.1217 241.7775 -113209.4225 1147.9157 2.6581 0.0000 35059.2948 -52994.1145 307.1677 -88053.4092 -52814.2690 309.6032 -12421.9448 -0.8148 456993.9400 8.7403 2.4165 SMD 2844500 -23.0323 -4.53394 -23.086 0 -0 1.31801 PRESSURE: 2844500 -11533 -230.826 61.0523 -230.826 -11863.7 258.584 66.0515 259.567 -13179 GPRESSURE: 2844500 727.066 -160.694 -157.445 -327.313 297.018 67.1879 100.738 24.8465 -1390.09 PRESSAVG: 2844500 728.87 -106.981 197.461 -106.981 452.103 114.244 204.041 107.665 -1165.22 GPRESSAVG: 2844500 727.022 -110.955 189.088 -114.067 452.751 106.675 209.088 105.785 -1174.55 ENERGY: 2844500 6358.7728 12370.4099 5015.7969 249.7025 -113174.8276 1014.3416 1.7927 0.0000 35121.1127 -53042.8984 307.7093 -88164.0111 -52860.1964 309.1318 -12191.9107 -122.0029 456556.5573 5.2499 1.7427 SMD 2844600 -23.3781 -4.75517 -22.6744 0 0 -27.3491 PRESSURE: 2844600 -10814 -442.506 420.753 -442.506 -11563.7 380.927 420.454 385.919 -13204.9 GPRESSURE: 2844600 1319.42 -182.543 415.074 -272.787 886.28 133.165 547.636 260.2 -1044.9 PRESSAVG: 2844600 671.394 -180.686 70.3852 -180.686 583.107 140.772 69.9714 143.321 -1346.52 GPRESSAVG: 2844600 679.129 -185.425 72.8802 -180.458 577.21 143.007 79.7211 144.658 -1342.35 ENERGY: 2844600 6430.2331 12087.2174 5034.5471 245.7756 -113432.9743 1409.2624 0.4602 0.0000 35146.1908 -53079.2876 307.9291 -88225.4784 -52898.1661 309.4278 -11860.8541 386.9338 456164.2737 -30.6745 -28.6718 SMD 2844700 -23.6083 -4.59756 -22.7639 0 0 -21.1966 PRESSURE: 2844700 -11050.5 -577.929 366.181 -577.929 -12266.4 -86.9595 368.518 -83.8319 -13284.3 GPRESSURE: 2844700 865.064 -433.862 198.831 -175.362 179.027 -224.834 363.119 -299.831 -1432.09 PRESSAVG: 2844700 735.269 -73.2357 96.3257 -73.2357 488.624 46.7585 92.5285 54.0409 -1185.52 GPRESSAVG: 2844700 720.375 -72.7061 98.9408 -62.2906 491.637 51.0567 84.5585 46.9797 -1185.83 ENERGY: 2844700 6345.6492 12289.6463 4975.3413 255.2316 -113132.9189 1019.2814 0.8945 0.0000 35164.8456 -53082.0290 308.0925 -88246.8746 -52889.5008 308.8750 -12200.4157 -129.3333 456777.8591 12.7925 8.7274 SMD 2844800 -23.773 -4.47529 -23.1692 0 -0 6.89494 PRESSURE: 2844800 -11484.3 -357.997 0.38527 -357.997 -11655.1 172.312 3.17654 172.845 -12907.9 GPRESSURE: 2844800 546.704 -154.034 159.619 -144.106 288.239 118.858 105.575 93.4439 -1177.83 PRESSAVG: 2844800 668.304 -187.707 52.6427 -187.707 551.087 1.17576 57.8256 2.26649 -1224.26 GPRESSAVG: 2844800 675.154 -192.324 58.9825 -187.697 548.476 -5.27079 61.2054 7.88965 -1222.93 ENERGY: 2844800 6348.8069 12171.3398 4922.6155 255.1431 -113484.1023 1455.1041 1.1380 0.0000 35220.9804 -53108.9746 308.5843 -88329.9550 -52917.0319 308.3740 -12015.7783 -114.2942 456294.0644 -1.6215 0.2331 SMD 2844900 -23.5169 -4.29749 -23.109 0 -0 2.63797 PRESSURE: 2844900 -10835.5 -372.054 -162.485 -372.054 -11057.5 391.748 -166.816 390.872 -13535.2 GPRESSURE: 2844900 1233.63 -257.609 -92.2212 -127.256 773.063 214.359 -113.619 105.974 -1530.08 PRESSAVG: 2844900 751.728 -150.248 91.1145 -150.248 486.446 105.636 88.8034 104.255 -1266.28 GPRESSAVG: 2844900 764.787 -148.398 96.1639 -150.129 492.775 103.577 87.4867 100.403 -1272.53 ENERGY: 2844900 6354.1945 12200.1522 4989.1532 257.0630 -113479.0806 1346.7729 1.0242 0.0000 35258.8930 -53071.8275 308.9165 -88330.7206 -52888.4163 308.9827 -11809.3945 158.8713 456581.0689 -9.3695 -4.9905 SMD 2845000 -23.3695 -4.37573 -22.994 0 0 -5.41993 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2845000 -11590.6 -172.574 -133.009 -172.574 -11558.5 130.778 -129.889 130.878 -13549.2 GPRESSURE: 2845000 636.631 55.2381 -92.1262 76.861 285.099 -64.4628 -142.896 -27.985 -1605.5 PRESSAVG: 2845000 766.19 -83.2689 111.26 -83.2689 613.688 82.1684 109.17 81.317 -1296.33 GPRESSAVG: 2845000 757.851 -79.2592 104.607 -81.8042 611.697 78.3395 101.463 81.95 -1291.64 TIMING: 2845000 CPU: 66182.8, 0.0232402/step Wall: 66182.8, 0.0232402/step, 20.3675 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2845000 6421.3118 12266.1671 4978.1880 253.3691 -113476.6582 1190.7237 0.1938 0.0000 35363.6586 -53003.0460 309.8344 -88366.7046 -52819.2098 309.0210 -12232.7704 -227.9240 457239.8920 27.8502 25.9692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2845000 WRITING COORDINATES TO DCD FILE AT STEP 2845000 WRITING COORDINATES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART VELOCITIES SMD 2845100 -23.0962 -4.69013 -22.9909 0 0 -5.70198 PRESSURE: 2845100 -11973.4 -434.969 101.943 -434.969 -11702.1 144.884 117.296 140.493 -13691.8 GPRESSURE: 2845100 593.133 -248.201 69.1139 -254.32 221.678 101.802 158.856 100.015 -1461.75 PRESSAVG: 2845100 636.392 -110.524 124.92 -110.524 565.21 -83.8572 133.379 -82.358 -1206.5 GPRESSAVG: 2845100 633.646 -112.295 123.821 -111.678 565.152 -88.3932 135.556 -72.6706 -1201.09 ENERGY: 2845100 6398.4977 12116.2390 4992.7114 256.2832 -113630.2413 1358.3035 1.0280 0.0000 35394.5271 -53112.6514 310.1048 -88507.1785 -52921.3621 309.5457 -12455.7658 -215.6449 457115.5002 -1.6315 -0.7653 SMD 2845200 -22.8828 -4.92752 -23.0461 0 0 -1.93502 PRESSURE: 2845200 -11255.8 -506.966 129.824 -506.966 -11536.7 39.7342 146.738 35.728 -13556.1 GPRESSURE: 2845200 886.907 -349.539 289.353 -325.042 480.236 -54.8743 4.96781 -76.5447 -1247.34 PRESSAVG: 2845200 750.739 -109.023 89.4809 -109.023 415.82 -62.2088 106.628 -67.5635 -1171.1 GPRESSAVG: 2845200 756.927 -112.897 85.9883 -105.869 425.8 -50.6658 111.895 -70.435 -1177.15 ENERGY: 2845200 6375.1675 12067.5357 4968.9331 235.3662 -113442.5548 1307.1694 2.1079 0.0000 35372.8420 -53113.4331 309.9148 -88486.2750 -52919.8303 309.6030 -12116.2188 39.9335 456306.9919 -1.5146 1.8586 SMD 2845300 -22.974 -5.54585 -22.9114 0 0 -11.3675 PRESSURE: 2845300 -11574.5 -356.295 136.614 -356.295 -11805.4 430.371 137.451 426.715 -13166.9 GPRESSURE: 2845300 480.849 -90.0144 19.7052 -371.959 433.621 292.578 19.2784 276.793 -1468.28 PRESSAVG: 2845300 747.42 -182.665 146.423 -182.665 555.538 -30.1721 156.939 -34.7994 -1266.84 GPRESSAVG: 2845300 740.141 -177.767 160.982 -194.181 551.484 -24.7712 146.947 -49.1974 -1265.91 ENERGY: 2845300 6439.0149 12144.5084 4965.6728 244.9414 -113219.4127 1182.6815 1.1560 0.0000 35210.4184 -53031.0192 308.4918 -88241.4376 -52841.5689 309.1549 -12182.2520 -184.6025 456390.2777 12.0402 8.5702 SMD 2845400 -23.06 -5.50004 -23.0072 0 0 -4.78233 PRESSURE: 2845400 -11594.2 69.3897 190.563 69.3897 -11579.2 4.10009 195.403 9.77761 -13512.2 GPRESSURE: 2845400 801.987 -6.10042 118.392 -146.474 670.709 -123.584 160.08 132.007 -1096.29 PRESSAVG: 2845400 671.213 -147.748 151.48 -147.748 446.141 72.7823 151.84 73.7884 -1120.76 GPRESSAVG: 2845400 679.77 -145.029 132.172 -137.828 441.505 59.8071 156.251 95.5133 -1123.43 ENERGY: 2845400 6458.2152 12133.4583 5000.2713 264.6099 -113165.0881 1177.9701 1.2846 0.0000 35276.0396 -52853.2392 309.0667 -88129.2788 -52671.6260 309.2294 -12228.5392 125.4689 455809.8105 -1.1358 -0.7175 SMD 2845500 -23.4749 -4.90196 -23.1961 0 -0 8.27634 PRESSURE: 2845500 -11142.5 -282.341 327.886 -282.341 -11851.6 202.681 329.08 203.193 -13466.3 GPRESSURE: 2845500 947.38 -94.1477 212.682 -127.835 268.5 186.582 290.1 313.362 -1106.89 PRESSAVG: 2845500 766.945 -95.6205 23.1363 -95.6205 423.657 7.85301 25.7165 11.2671 -1154.56 GPRESSAVG: 2845500 767.442 -86.0207 21.3792 -99.8353 431.849 12.2036 33.1211 -4.44647 -1157.83 ENERGY: 2845500 6386.8792 12258.7334 5016.2059 244.4677 -113167.4849 1208.1477 0.9628 0.0000 35243.9258 -52808.1625 308.7854 -88052.0883 -52620.4825 309.4365 -12153.4587 36.3299 457095.2812 12.0156 13.8211 SMD 2845600 -23.6858 -4.29522 -22.7361 0 0 -23.7537 PRESSURE: 2845600 -11999.7 -398.199 61.6458 -398.199 -11970.9 -15.6646 66.605 -23.6944 -13652 GPRESSURE: 2845600 263.885 -231.051 236.768 -260.783 287.547 328.313 102.112 232.134 -1691.55 PRESSAVG: 2845600 662.838 -109.105 118.674 -109.105 414.605 117.831 120.606 115.813 -1165.57 GPRESSAVG: 2845600 655.346 -119.334 129.724 -112.463 404.753 117.517 119.122 126.246 -1166.16 ENERGY: 2845600 6487.9600 12131.6925 5014.8582 249.1484 -113110.8942 1090.9510 0.8291 0.0000 35296.1756 -52839.2793 309.2431 -88135.4549 -52653.8809 309.7516 -12540.8548 -380.0398 457725.1483 -29.3766 -35.3541 SMD 2845700 -23.4066 -3.94335 -22.4557 0 0 -43.3082 PRESSURE: 2845700 -11420.1 77.2577 156.302 77.2577 -11615 -23.2263 156.054 -37.2955 -12734 GPRESSURE: 2845700 903.709 51.3605 191.529 51.937 709.192 -69.45 286.042 -88.3222 -790.859 PRESSAVG: 2845700 720.224 -105.792 219.913 -105.792 500.88 147.959 222.278 135.73 -1219.49 GPRESSAVG: 2845700 716.859 -87.0421 211.67 -110.779 505.027 143.789 220.421 133.57 -1219.93 ENERGY: 2845700 6434.0227 12173.9166 5007.2277 256.4990 -113784.0611 1575.7579 1.2473 0.0000 35408.0936 -52927.2963 310.2237 -88335.3899 -52740.7061 309.9931 -11923.0294 274.0139 456700.6569 0.5374 0.6535 SMD 2845800 -23.1689 -3.56095 -22.2657 0 0 -56.577 PRESSURE: 2845800 -11960.5 -123.412 487.493 -123.412 -12057.1 104.848 481.42 101.643 -13737.9 GPRESSURE: 2845800 204.337 -51.9602 251.892 -54.9817 180.441 72.6174 187.176 131.173 -1820.94 PRESSAVG: 2845800 794.035 -85.8044 189.057 -85.8044 423.245 118.443 185.997 107.191 -1242.95 GPRESSAVG: 2845800 797.877 -100.375 190.089 -77.4919 427.495 122.977 185.326 99.1459 -1238.54 ENERGY: 2845800 6404.9394 12256.1940 4971.2970 245.1462 -113385.6980 1178.0263 2.1608 0.0000 35292.9155 -53035.0188 309.2146 -88327.9342 -52846.3974 309.5794 -12585.1722 -478.7209 458131.8927 -8.5582 -4.3877 SMD 2845900 -23.3864 -3.49602 -22.8028 0 0 -19.3256 PRESSURE: 2845900 -11194.3 -454.652 373.561 -454.652 -12294.9 74.7331 374.809 75.4774 -12948.7 GPRESSURE: 2845900 779.782 -236.683 49.4459 -391.075 85.2719 181.267 246.335 -47.2272 -977.463 PRESSAVG: 2845900 800.811 -90.3149 213.755 -90.3149 411.002 99.489 210.093 99.6082 -1164.34 GPRESSAVG: 2845900 799.872 -86.2437 210.615 -99.0387 403.658 96.9555 212.549 98.5628 -1161.34 ENERGY: 2845900 6335.0941 12176.1328 5010.7128 236.2757 -113451.8928 1350.8788 1.3755 0.0000 35277.4960 -53063.9271 309.0795 -88341.4232 -52873.9977 309.7519 -12145.9556 -37.4696 457758.4772 15.8235 14.0646 SMD 2846000 -23.3686 -3.65954 -23.1503 0 -0 4.7439 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2846000 -11202.5 -128.745 302.195 -128.745 -12425.2 362.204 305.331 374.56 -13170.9 GPRESSURE: 2846000 555.973 -34.1918 -25.7813 -115.954 31.4441 280.036 212.347 241.085 -1231.44 PRESSAVG: 2846000 798.455 -101.635 84.1499 -101.635 392.888 228.813 88.2116 235.363 -1106.97 GPRESSAVG: 2846000 803.816 -116.405 81.723 -96.5278 400.631 235.871 83.8413 236.422 -1113.85 TIMING: 2846000 CPU: 66206.2, 0.0233707/step Wall: 66206.2, 0.0233707/step, 20.4753 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2846000 6421.8069 12206.1353 4987.3392 235.5457 -113149.8948 1196.1136 2.1193 0.0000 35101.2592 -52999.5756 307.5354 -88100.8348 -52816.4778 309.4808 -12266.1688 -214.6736 457615.5343 28.1229 30.1982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2846000 WRITING COORDINATES TO DCD FILE AT STEP 2846000 WRITING COORDINATES TO RESTART FILE AT STEP 2846000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2846000 FINISHED WRITING RESTART VELOCITIES SMD 2846100 -23.4646 -4.21074 -22.8657 0 0 -15.095 PRESSURE: 2846100 -10727.4 -70.8325 313.986 -70.8325 -11975.1 104.795 311.522 115.033 -13287 GPRESSURE: 2846100 1245.7 -61.2357 183.831 -171.653 299.644 -38.7999 224.197 -59.97 -1129.05 PRESSAVG: 2846100 914.238 -89.9008 256.092 -89.9008 293.664 101.153 257.901 112.821 -1256.82 GPRESSAVG: 2846100 912.145 -87.4423 271.248 -89.1616 288.094 101.709 251.786 113.269 -1251.25 ENERGY: 2846100 6426.3213 12174.4786 4983.2690 232.7871 -113658.7062 1288.3382 1.9554 0.0000 35494.9948 -53056.5619 310.9851 -88551.5567 -52867.5045 309.5409 -11996.4894 138.7654 456399.5285 -16.3045 -17.0035 SMD 2846200 -23.2781 -4.98633 -22.8146 0 0 -18.7149 PRESSURE: 2846200 -11225.1 -4.44281 64.6572 -4.44281 -11374.2 200.598 67.362 206.653 -13727.6 GPRESSURE: 2846200 936.441 -173.747 172.919 -135.902 838.831 -6.10331 40.3318 141.323 -1454.38 PRESSAVG: 2846200 753.246 -56.2651 93.9383 -56.2651 395.053 95.938 91.3135 102.73 -1169.59 GPRESSAVG: 2846200 747.227 -45.5101 87.724 -61.331 392.025 90.7396 94.5062 94.5053 -1164.58 ENERGY: 2846200 6468.9427 12201.1090 5011.9747 253.9643 -113353.0777 1231.2475 1.6941 0.0000 35151.3555 -53032.7899 307.9743 -88184.1453 -52849.7698 309.6587 -12108.9670 106.9635 456398.0441 -7.0972 -8.4417 SMD 2846300 -22.7492 -5.24049 -22.7009 0 0 -26.6879 PRESSURE: 2846300 -11654.8 -305.929 54.8463 -305.929 -12053 -127.17 63.4257 -122.597 -13263.4 GPRESSURE: 2846300 526.39 -289.846 -123.597 -358.526 190.716 15.1189 -1.90455 -20.1889 -1052.39 PRESSAVG: 2846300 924.496 -211.331 28.1895 -211.331 406.101 11.4508 35.7603 16.8177 -1240.16 GPRESSAVG: 2846300 925.785 -221.46 24.4475 -204.415 404.551 6.77792 36.1422 31.5325 -1242.04 ENERGY: 2846300 6335.1975 12222.1411 4972.5908 244.7325 -113531.7784 1334.2772 1.6498 0.0000 35358.2732 -53062.9163 309.7872 -88421.1895 -52876.9866 309.3766 -12323.7140 -111.7620 455793.7349 30.1439 29.4329 SMD 2846400 -22.8378 -4.96323 -22.7488 0 0 -23.4256 PRESSURE: 2846400 -10885.2 10.0759 393.883 10.0759 -11657.9 243.566 405.895 248.452 -13131.9 GPRESSURE: 2846400 1151.25 -144.856 262.746 116.694 689.764 433.704 237.444 276.847 -968.287 PRESSAVG: 2846400 831.92 -135.35 85.165 -135.35 383.093 126.896 97.8213 131.123 -1266.42 GPRESSAVG: 2846400 832.392 -127.777 82.1784 -134.202 387.325 130.822 94.6622 120.889 -1260.67 ENERGY: 2846400 6368.4182 12161.8094 5011.9211 243.5242 -113355.7397 1363.1817 2.1278 0.0000 35144.9157 -53059.8418 307.9179 -88204.7575 -52879.3160 309.6159 -11891.6699 290.9102 456148.8547 -17.1360 -13.6507 SMD 2846500 -23.2973 -4.70828 -22.7877 0 0 -20.7975 PRESSURE: 2846500 -11482.6 -53.7144 116.122 -53.7144 -11976.7 5.39147 143.479 -7.46591 -13587.8 GPRESSURE: 2846500 910.695 -103.173 38.8471 112.42 483.806 228.913 174.074 114.61 -1234.03 PRESSAVG: 2846500 838.125 -182.169 59.7392 -182.169 410.079 28.378 81.6395 26.5129 -1181.39 GPRESSAVG: 2846500 844.048 -180.077 68.4249 -183.165 420.283 27.4655 79.5516 30.7689 -1189.03 ENERGY: 2846500 6423.2387 12065.2662 5018.6691 266.4610 -113419.2153 1298.1167 3.8836 0.0000 35330.3011 -53013.2789 309.5421 -88343.5799 -52829.9067 308.7536 -12349.0347 53.4907 456311.1433 22.2711 25.0997 SMD 2846600 -23.5636 -4.71877 -22.8095 0 0 -19.3488 PRESSURE: 2846600 -11314.9 -172.621 397.589 -172.621 -11748.4 205.46 406.762 195.348 -13767.2 GPRESSURE: 2846600 875.205 -260.071 129.983 -78.6979 461.523 343.611 212.826 217.444 -1257.97 PRESSAVG: 2846600 832.39 -42.745 108.137 -42.745 473.179 53.2744 126.593 42.148 -1291.97 GPRESSAVG: 2846600 829.101 -47.8887 99.7468 -37.7101 465.728 61.5933 119.336 41.9126 -1294.08 ENERGY: 2846600 6342.7593 12306.2833 4957.8391 252.0164 -113338.8151 1212.5738 2.6403 0.0000 35258.5817 -53006.1213 308.9138 -88264.7029 -52818.6309 309.6115 -12276.8266 26.2542 456871.5784 4.5325 0.2510 SMD 2846700 -23.2341 -4.54251 -23.0452 0 0 -3.04095 PRESSURE: 2846700 -11489.4 -591.6 363.827 -591.6 -11983.9 -80.5126 373.115 -87.573 -13233.1 GPRESSURE: 2846700 868.696 -434.899 96.5027 -384.165 416.369 -189.697 190.937 -31.5826 -911.231 PRESSAVG: 2846700 816.582 -89.6799 163.529 -89.6799 432.046 56.8551 173.761 47.4424 -1314.82 GPRESSAVG: 2846700 812.525 -86.2035 168.648 -91.3048 429.357 49.9047 185.381 43.4307 -1312.5 ENERGY: 2846700 6424.6153 12223.0796 4927.1655 249.6608 -113241.5624 1157.9361 1.5170 0.0000 35223.4385 -53034.1496 308.6059 -88257.5881 -52850.9822 309.2253 -12235.4541 124.6113 456128.3626 -22.0642 -23.5392 SMD 2846800 -23.2066 -4.70168 -22.9203 0 0 -11.7895 PRESSURE: 2846800 -12158.8 -195.14 230.642 -195.14 -12732.5 -225.492 244.874 -225.546 -13619.7 GPRESSURE: 2846800 138.049 -127.147 83.4304 -190.409 -96.8139 -119.217 160.454 -8.07275 -1514.85 PRESSAVG: 2846800 905.386 -178.042 129.39 -178.042 357.617 -18.4588 139.793 -19.3703 -1243.95 GPRESSAVG: 2846800 904.287 -185.202 130.969 -181.681 361.227 -29.826 139.608 -18.523 -1241.91 ENERGY: 2846800 6459.5366 12296.8597 5011.6337 238.5074 -113298.9123 1133.9952 1.3825 0.0000 35136.1004 -53020.8967 307.8407 -88156.9972 -52839.4640 308.8144 -12836.9770 -491.2036 456657.6685 6.3503 7.8695 SMD 2846900 -23.2426 -4.46735 -23.0749 0 0 -1.11998 PRESSURE: 2846900 -11603.2 -507.639 217.9 -507.639 -11859.9 346.302 229.74 349.581 -13400.9 GPRESSURE: 2846900 780.941 -260.573 105.506 -385.448 544.148 340.22 347.337 246.737 -1005 PRESSAVG: 2846900 902.589 -239.079 147.258 -239.079 458.261 99.584 158.631 98.9535 -1349.3 GPRESSAVG: 2846900 904.971 -232.799 136.356 -251.011 458.893 110.629 172.58 102.558 -1357.7 ENERGY: 2846900 6360.7948 12282.7179 5019.7256 257.1078 -113386.9696 1243.3162 1.1269 0.0000 35185.9319 -53036.2485 308.2773 -88222.1804 -52846.6082 309.2203 -12288.0259 106.6947 456373.4831 3.8505 2.0531 SMD 2847000 -23.2829 -4.32435 -23.1735 0 -0 5.66541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2847000 -11661.5 -568.462 138.711 -568.462 -11484.6 150.856 154.54 158.347 -13540.9 GPRESSURE: 2847000 659.572 -237.133 238.179 -94.879 662.325 -56.7892 267.956 176.67 -1147.16 PRESSAVG: 2847000 849.754 -170.983 176.089 -170.983 461.892 11.1524 188.707 18.3987 -1339.29 GPRESSAVG: 2847000 842.779 -160.265 186.724 -158.811 451.013 6.18421 184.9 12.8079 -1336.15 TIMING: 2847000 CPU: 66229.6, 0.0234115/step Wall: 66229.6, 0.0234115/step, 20.5046 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2847000 6308.3310 12211.0245 4996.0137 245.6822 -113266.1099 1251.0014 0.9746 0.0000 35198.9769 -53054.1056 308.3915 -88253.0825 -52866.1588 308.9542 -12228.9884 58.2444 456384.7426 -9.2139 -14.1200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2847000 WRITING COORDINATES TO DCD FILE AT STEP 2847000 WRITING COORDINATES TO RESTART FILE AT STEP 2847000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2847000 FINISHED WRITING RESTART VELOCITIES SMD 2847100 -23.2222 -4.61929 -23.0791 0 0 -0.9638 PRESSURE: 2847100 -11387.8 -519.416 171.758 -519.416 -11506.8 119.11 199.472 126.337 -13093.6 GPRESSURE: 2847100 697.193 -152.012 128.53 -334.432 517.506 181.59 169.538 150.106 -1249.9 PRESSAVG: 2847100 734.317 -61.8319 76.8962 -61.8319 368.4 66.0086 94.6085 68.9278 -1210.59 GPRESSAVG: 2847100 740.502 -76.6369 75.6175 -56.5767 377.256 66.3986 103.674 76.1691 -1210.48 ENERGY: 2847100 6375.6425 12193.6530 4933.6061 245.9181 -113464.6863 1297.9444 2.0595 0.0000 35357.9971 -53057.8656 309.7848 -88415.8627 -52869.9768 309.2415 -11996.1008 -11.7321 456713.2859 -35.9570 -30.9079 SMD 2847200 -23.5376 -4.84909 -22.9464 0 0 -10.2557 PRESSURE: 2847200 -11595.3 -432.727 352.098 -432.727 -11914.3 -188.075 377.636 -182.53 -12966.2 GPRESSURE: 2847200 564.191 -167.032 248.77 -138.483 435.55 -82.6764 239.026 -114.058 -1342.62 PRESSAVG: 2847200 716.089 -123.406 161.295 -123.406 496.127 85.0646 185.814 90.5047 -1212.7 GPRESSAVG: 2847200 717.547 -132.125 157.085 -130.791 499.004 86.6534 178.845 82.499 -1214.84 ENERGY: 2847200 6428.8865 12298.8249 4945.1491 232.4368 -113145.3441 1087.9738 1.6452 0.0000 35140.3105 -53010.1173 307.8775 -88150.4277 -52827.0502 309.5476 -12158.5863 -114.2930 457079.4875 -0.1616 0.5703 SMD 2847300 -23.4831 -4.59099 -22.9993 0 0 -6.65009 PRESSURE: 2847300 -11319.8 -302.088 134.072 -302.088 -11561.6 298.84 140.501 311.929 -13166.9 GPRESSURE: 2847300 1106.02 47.0105 231.419 -82.0584 807.739 50.0925 217.902 63.5531 -1134.52 PRESSAVG: 2847300 725.979 -66.3105 85.0348 -66.3105 435.401 -50.1043 99.5666 -39.145 -1153.98 GPRESSAVG: 2847300 725.309 -61.9257 92.0023 -70.1289 435.057 -47.8618 90.4481 -33.1203 -1152.7 ENERGY: 2847300 6398.6363 12142.2188 4951.4520 242.1083 -113398.3022 1359.1080 1.2171 0.0000 35276.5521 -53027.0095 309.0712 -88303.5617 -52842.9712 309.5694 -12016.0976 259.7462 456245.4650 2.4683 2.5562 SMD 2847400 -23.5123 -4.40319 -23.0711 0 0 -1.72803 PRESSURE: 2847400 -11724.2 -233.947 366.664 -233.947 -11677 -277.857 363.694 -271.126 -13145.5 GPRESSURE: 2847400 574.358 17.4861 340.379 40.0493 600.487 -275.023 306.851 -273.967 -1125.11 PRESSAVG: 2847400 816.022 -24.8163 113.095 -24.8163 355.781 14.7463 113.758 22.9031 -1156.3 GPRESSAVG: 2847400 812.703 -15.2621 111.871 -11.5721 353.756 18.2777 118.456 12.7147 -1157.09 ENERGY: 2847400 6349.3588 12345.6769 4977.6905 273.8138 -113243.0593 1132.5985 0.8541 0.0000 35124.8045 -53038.2623 307.7417 -88163.0668 -52857.5297 308.8031 -12182.2537 16.5783 456404.2354 5.1686 3.1227 SMD 2847500 -23.5609 -4.70863 -23.225 0 -0 8.89469 PRESSURE: 2847500 -11328 -209.101 150.654 -209.101 -12373.2 211.092 153.209 218.117 -13463.4 GPRESSURE: 2847500 875.202 -173.329 51.3558 -184.587 199.178 185.831 63.4112 83.9845 -1467.39 PRESSAVG: 2847500 833.235 -25.9893 232.055 -25.9893 316.267 -81.8924 229.569 -75.1371 -1225.41 GPRESSAVG: 2847500 834.72 -27.0707 224.838 -25.1356 314.046 -82.9453 222.123 -69.9095 -1219 ENERGY: 2847500 6390.5714 12180.7999 4927.5414 259.0974 -113251.7470 1238.4256 1.0917 0.0000 35146.2438 -53107.9758 307.9295 -88254.2196 -52916.1401 308.3338 -12388.1744 -131.0031 456719.6875 -25.3038 -23.4110 SMD 2847600 -23.3984 -4.98037 -23.4474 0 -0 24.2789 PRESSURE: 2847600 -11648.3 -128.48 465.875 -128.48 -11853 -289.028 473.804 -279.623 -13839.6 GPRESSURE: 2847600 385.86 92.3115 403.017 -95.0725 353.967 -33.8061 123.013 -162.183 -1650.62 PRESSAVG: 2847600 843.016 -62.298 155.163 -62.298 433.678 20.2631 158.92 27.5415 -1193.41 GPRESSAVG: 2847600 841.824 -64.5485 153.901 -72.1966 432.703 19.3202 156.495 29.0611 -1202.86 ENERGY: 2847600 6377.0118 12117.9664 4941.6286 233.8968 -113137.4556 1127.3625 2.7417 0.0000 35211.5020 -53125.3459 308.5013 -88336.8478 -52936.7952 309.1793 -12446.9793 -303.5970 456879.6409 27.7598 23.8899 SMD 2847700 -23.1804 -5.11604 -23.0617 0 0 -2.59441 PRESSURE: 2847700 -11643.5 188.685 183.316 188.685 -11753.1 -374.73 194.558 -369.73 -13448.2 GPRESSURE: 2847700 350.495 161.985 194.36 244.637 171.899 -126.871 208.685 -189.324 -1600.24 PRESSAVG: 2847700 656.188 -94.268 156.071 -94.268 421.223 -67.1581 165.747 -59.6599 -1117.77 GPRESSAVG: 2847700 665.995 -99.3302 165.011 -90.1311 418.654 -68.103 162.502 -55.6226 -1113.08 ENERGY: 2847700 6376.0737 12178.2009 5012.5042 229.7867 -113283.6289 1117.2849 2.8921 0.0000 35213.3472 -53153.5393 308.5174 -88366.8864 -52971.2948 308.4954 -12281.5647 -359.2826 456059.4918 -13.4527 -9.4758 SMD 2847800 -23.0461 -4.73012 -23.2647 0 -0 11.4458 PRESSURE: 2847800 -10756.9 -85.5771 404.624 -85.5771 -11393.9 89.1209 413.008 81.0092 -12894.2 GPRESSURE: 2847800 1484.48 -38.0136 193.522 94.5684 952.526 97.4749 320.279 48.4376 -523.226 PRESSAVG: 2847800 775.651 -25.2823 181.363 -25.2823 473.66 -46.2111 189.394 -46.3717 -1235.45 GPRESSAVG: 2847800 775.675 -21.0736 176.711 -24.8382 474.379 -46.3889 197.038 -49.1339 -1233.82 ENERGY: 2847800 6305.1616 12154.0457 4972.9883 239.4320 -113775.5496 1467.4742 2.0103 0.0000 35408.6307 -53225.8067 310.2284 -88634.4374 -53035.8230 309.0770 -11681.6651 637.9270 454771.0135 4.6206 5.4125 SMD 2847900 -23.6353 -4.73929 -23.3149 0 -0 14.8637 PRESSURE: 2847900 -11394.3 -150.687 43.8367 -150.687 -11798.1 -125.589 69.026 -124.984 -13560.6 GPRESSURE: 2847900 1074.68 -156.74 -79.1502 -45.9639 521.2 -48.0198 -21.0667 -115.137 -1232.2 PRESSAVG: 2847900 807.927 69.9045 99.8717 69.9045 486.422 -12.7545 122.726 -17.0733 -1321.42 GPRESSAVG: 2847900 806.266 72.7492 96.3941 65.3084 490.198 -14.976 130.755 -13.6765 -1318.75 ENERGY: 2847900 6350.4801 12158.6121 4931.3735 241.1410 -113436.5862 1286.5325 2.1427 0.0000 35293.8683 -53172.4360 309.2229 -88466.3043 -52982.2576 309.3244 -12251.0008 121.2254 455566.9460 -9.0220 -7.4275 SMD 2848000 -24.1677 -4.86063 -23.5669 0 -0 32.3038 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2848000 -11541.1 -96.3858 114.509 -96.3858 -11941.3 40.5743 137.925 40.9484 -13524.1 GPRESSURE: 2848000 647.889 -388.754 -160.301 -10.0534 156.623 88.4848 105.046 97.1681 -1430.65 PRESSAVG: 2848000 837.429 -0.417776 103.749 -0.417776 368.604 -49.6678 129.934 -46.0941 -1267 GPRESSAVG: 2848000 838.144 -0.297908 112.358 0.876967 372.22 -50.4874 120.888 -40.2533 -1275.74 TIMING: 2848000 CPU: 66253, 0.0233835/step Wall: 66253, 0.0233835/step, 20.4735 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2848000 6368.6263 12244.7424 4943.2329 253.5690 -113082.3752 928.6902 1.6809 0.0000 35154.3119 -53187.5218 308.0002 -88341.8336 -52999.9375 308.8037 -12335.4967 -208.7131 456776.9369 -20.3236 -21.7918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2848000 WRITING COORDINATES TO DCD FILE AT STEP 2848000 WRITING COORDINATES TO RESTART FILE AT STEP 2848000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2848000 FINISHED WRITING RESTART VELOCITIES SMD 2848100 -23.9085 -4.42021 -23.319 0 -0 15.0053 PRESSURE: 2848100 -10568.8 388.833 240.632 388.833 -11760.4 416.565 256.746 426.377 -13323.1 GPRESSURE: 2848100 1508.21 274.396 133.782 170.671 649.809 340.206 118.692 401.745 -932.852 PRESSAVG: 2848100 840.845 2.60168 73.3802 2.60168 459.053 82.1251 94.1106 86.2742 -1151.68 GPRESSAVG: 2848100 833.855 -1.21129 65.3131 -4.52366 449.31 81.3588 103.194 75.9895 -1142.56 ENERGY: 2848100 6448.3032 12275.5577 4954.6604 250.7134 -113711.0084 1518.4126 1.2334 0.0000 35094.4981 -53167.6295 307.4762 -88262.1276 -52982.8467 308.6574 -11884.0765 408.3882 455617.4823 49.4047 46.8690 SMD 2848200 -23.6365 -4.29229 -22.7583 0 0 -24.0194 PRESSURE: 2848200 -11683.3 -116.121 -74.962 -116.121 -12117.8 183.785 -62.189 188.526 -13540.6 GPRESSURE: 2848200 535.743 -31.4706 -314.705 -284.898 298.262 161.415 -139.179 344.081 -1388.11 PRESSAVG: 2848200 796.519 55.8135 132.304 55.8135 409.391 181.163 146.198 191.184 -1273.89 GPRESSAVG: 2848200 794.538 55.1246 142.688 66.039 419.953 189.684 130.941 187.92 -1277.25 ENERGY: 2848200 6345.1744 12251.8218 4973.1081 249.5699 -113451.2840 1118.7759 0.4936 0.0000 35254.3122 -53258.0281 308.8764 -88512.3403 -53072.5467 308.2073 -12447.2289 -184.7000 457337.7041 -22.6599 -20.9206 LDB: ============= START OF LOAD BALANCING ============== 66302 LDB: ============== END OF LOAD BALANCING =============== 66302 SMD 2848300 -23.9216 -4.33311 -22.7915 0 0 -21.7808 PRESSURE: 2848300 -11110.7 265.175 74.7176 265.175 -11882.2 -221.14 93.3081 -215.965 -12910 GPRESSURE: 2848300 1045.88 110.874 -3.92346 96.5427 369.429 59.8774 -89.4942 42.5785 -1139.97 PRESSAVG: 2848300 852.322 -36.5613 81.7376 -36.5613 436.954 52.2454 96.9852 57.0604 -1238.33 GPRESSAVG: 2848300 852.762 -34.8439 67.8901 -38.7997 432.184 38.6143 110.987 66.4362 -1248.87 ENERGY: 2848300 6387.8262 12228.3409 4976.5119 237.5266 -113612.9304 1293.5618 0.6861 0.0000 35146.1064 -53342.3705 307.9283 -88488.4770 -53156.2489 308.9932 -11967.6525 91.7797 456262.0583 16.9832 12.0241 LDB: ============= START OF LOAD BALANCING ============== 66304.3 LDB: TIME 66304.3 LOAD: AVG 1.54353 MAX 1.57902 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26087 LDB: TIME 66304.3 LOAD: AVG 1.54353 MAX 1.57902 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26087 LDB: ============== END OF LOAD BALANCING =============== 66304.3 SMD 2848400 -23.781 -4.5125 -23.0881 0 0 -1.24252 PRESSURE: 2848400 -11166.2 281.767 7.98826 281.767 -12034.3 54.1217 30.5378 55.2285 -13530.6 GPRESSURE: 2848400 860.618 182.106 -198.622 279.219 354.052 83.116 74.6726 272.536 -1523.53 PRESSAVG: 2848400 897.313 93.5962 -6.84858 93.5962 454.347 -3.34857 14.5462 2.70085 -1204.72 GPRESSAVG: 2848400 894.948 96.667 3.32064 89.6328 459.445 2.51028 12.1241 0.959349 -1201.06 ENERGY: 2848400 6364.8096 12369.2232 5001.1164 249.3663 -113438.1339 1134.6476 1.5026 0.0000 35033.0781 -53284.3899 306.9380 -88317.4681 -53097.7359 308.4416 -12243.7065 -102.9530 455683.0626 48.9818 51.1111 SMD 2848500 -23.5756 -4.80175 -23.0048 0 0 -7.09864 PRESSURE: 2848500 -10645.7 -111.952 149.045 -111.952 -11747 -26.8222 171.758 -31.2338 -13366.9 GPRESSURE: 2848500 1083.66 -130.779 -134.094 -159.823 519.383 27.5028 121.475 37.068 -1435.48 PRESSAVG: 2848500 871.973 17.1627 128.636 17.1627 413.513 -4.576 146.964 -4.59469 -1295.48 GPRESSAVG: 2848500 875.374 9.30123 123.762 22.5261 419.859 1.32774 156.61 -9.64039 -1288.79 ENERGY: 2848500 6316.9537 12156.4682 4980.6022 249.2509 -113490.9512 1360.6813 1.5374 0.0000 35161.8609 -53263.5967 308.0664 -88425.4576 -53083.6413 307.9160 -11919.8635 55.8529 455380.4644 -3.3324 2.1459 SMD 2848600 -23.7463 -4.86967 -22.9634 0 0 -10.0473 PRESSURE: 2848600 -11074.6 -8.62669 -180.374 -8.62669 -11776.9 66.3732 -146.874 64.3703 -13105.1 GPRESSURE: 2848600 618.304 -29.9379 -279.685 9.76024 439.098 185.63 55.3419 364.909 -1206.53 PRESSAVG: 2848600 880.578 49.1332 248.248 49.1332 436.197 -14.9889 277.041 -18.3688 -1224.62 GPRESSAVG: 2848600 888.118 62.4572 248.836 44.1907 424.86 -21.6052 275.423 -21.262 -1220.54 ENERGY: 2848600 6394.1785 12249.2241 4989.2804 246.0761 -113460.1256 1291.1023 2.5530 0.0000 35011.7582 -53275.9531 306.7513 -88287.7113 -53092.4705 309.0626 -11985.5613 -49.7089 455409.0599 30.7185 30.8123 SMD 2848700 -23.7982 -4.78678 -22.9993 0 0 -7.62102 PRESSURE: 2848700 -11622.4 -322.4 499.029 -322.4 -12094.1 -366.233 522.572 -371.229 -12947.6 GPRESSURE: 2848700 850.553 -59.029 479.152 -214.061 805.678 -94.9784 470.229 -160.118 -761.239 PRESSAVG: 2848700 740.835 93.6715 161.65 93.6715 443.244 -103.311 191.049 -108.238 -1208.44 GPRESSAVG: 2848700 736.58 81.22 167.261 95.6539 452.511 -99.5268 178.879 -96.839 -1203.17 ENERGY: 2848700 6376.4502 12285.5047 4961.7640 245.3097 -113663.7543 1481.2386 1.4696 0.0000 35033.9956 -53278.0219 306.9461 -88312.0175 -53100.1221 308.9511 -12221.3545 298.3307 455477.7485 -8.1200 -4.6941 SMD 2848800 -23.1202 -4.88788 -22.8213 0 0 -20.0573 PRESSURE: 2848800 -11281.3 -238.108 -62.4651 -238.108 -11642.2 -53.3512 -34.6812 -60.7328 -12803.3 GPRESSURE: 2848800 1169.05 -75.0472 181.242 7.83908 860.798 -23.6363 61.629 29.8011 -627.906 PRESSAVG: 2848800 832.458 -105.469 101.787 -105.469 348.758 -110.935 129.369 -115.612 -1165.36 GPRESSAVG: 2848800 837.553 -99.0404 98.5259 -106.993 348.735 -106.942 136.781 -118.896 -1175.14 ENERGY: 2848800 6421.4395 12202.8564 5019.5985 230.9704 -113629.5872 1481.3265 1.5603 0.0000 34935.0269 -53336.8085 306.0790 -88271.8354 -53156.4436 308.6224 -11908.9336 467.3143 455664.1744 5.2856 3.7149 SMD 2848900 -22.4983 -5.03552 -23.085 0 0 -1.80655 PRESSURE: 2848900 -11534 -226.562 176.796 -226.562 -12154.6 49.6144 199.841 51.1111 -13932.5 GPRESSURE: 2848900 682.931 -133.503 242.305 -63.302 250.075 123.996 336.203 141.572 -1619.62 PRESSAVG: 2848900 798.538 -6.38944 78.6269 -6.38944 455.334 -52.366 104.893 -53.0607 -1153.65 GPRESSAVG: 2848900 798.11 -5.19231 82.925 2.13565 447.768 -59.0367 97.4184 -54.5362 -1157.4 ENERGY: 2848900 6385.1427 12267.5301 4978.7197 241.0211 -113396.2157 1241.0256 1.7342 0.0000 34976.3173 -53304.7250 306.4407 -88281.0423 -53124.8767 308.4573 -12540.3928 -228.8725 455790.2719 33.4086 29.4922 SMD 2849000 -22.79 -5.29499 -23.4565 0 -0 23.9378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2849000 -11611.9 197.78 174.351 197.78 -12575.6 -161.715 197.336 -159.489 -13464.1 GPRESSURE: 2849000 633.707 -2.22048 174.702 130.663 181.211 -57.0185 159.951 -132.922 -1168.01 PRESSAVG: 2849000 869.274 -14.1964 49.1326 -14.1964 343.546 21.8446 70.0982 23.9885 -1210.21 GPRESSAVG: 2849000 866.106 -14.8839 41.8881 -18.7192 344.679 31.2559 75.4417 16.977 -1206.07 TIMING: 2849000 CPU: 66276.2, 0.0232037/step Wall: 66276.2, 0.0232037/step, 20.3097 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2849000 6375.9432 12236.2238 5025.6399 233.4794 -113167.4844 945.9545 2.3579 0.0000 35120.0463 -53227.8393 307.7000 -88347.8856 -53042.6121 309.1703 -12550.5373 -117.6979 454988.8499 0.8690 1.5707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2849000 WRITING COORDINATES TO DCD FILE AT STEP 2849000 WRITING COORDINATES TO RESTART FILE AT STEP 2849000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2849000 FINISHED WRITING RESTART VELOCITIES SMD 2849100 -22.8106 -5.51844 -23.094 0 0 -1.32006 PRESSURE: 2849100 -11329.8 201.52 -243.272 201.52 -12876.2 -113.64 -230.147 -109.954 -13065.7 GPRESSURE: 2849100 690.26 -23.9218 14.041 97.1475 41.7554 17.0855 27.3893 31.8819 -791.233 PRESSAVG: 2849100 835.583 -19.0647 114.109 -19.0647 295.327 13.3308 133.98 15.3107 -1183.13 GPRESSAVG: 2849100 824.695 -29.6222 113.205 -18.0782 294.423 6.0682 137.245 17.213 -1181.39 ENERGY: 2849100 6359.7484 12173.7092 5027.7505 233.4038 -113343.0451 1162.7709 2.8208 0.0000 35148.0147 -53234.8269 307.9450 -88382.8415 -53054.4264 307.7885 -12423.9132 -19.7393 455490.6337 -17.4083 -20.7570 SMD 2849200 -23.1726 -5.11619 -22.6313 0 0 -33.5395 PRESSURE: 2849200 -11680.2 -180.952 -191.137 -180.952 -12181.9 254.197 -170.279 258.466 -13565.3 GPRESSURE: 2849200 405.605 78.3674 -4.42581 -31.2721 130.665 170.85 128.124 152.413 -1231.89 PRESSAVG: 2849200 907.2 90.3945 -7.5482 90.3945 206.802 54.936 11.1077 58.9239 -1168.27 GPRESSAVG: 2849200 907.361 98.9491 -1.77212 82.1874 203.895 56.6012 12.905 66.9391 -1175.7 ENERGY: 2849200 6427.6751 12237.2651 5011.5981 243.6832 -113262.3906 1106.5484 3.2545 0.0000 35097.8180 -53134.5483 307.5053 -88232.3662 -52956.5934 308.3998 -12475.7939 -231.8725 455517.9644 -18.0895 -21.4807 SMD 2849300 -23.332 -5.33018 -23.3543 0 -0 16.6245 PRESSURE: 2849300 -10618 28.5407 164.601 28.5407 -11863 272.543 187.389 279.202 -12908.5 GPRESSURE: 2849300 933.963 -118.027 198.943 113.408 226.084 339.841 28.3577 181.974 -756.154 PRESSAVG: 2849300 957.909 37.1689 -9.36469 37.1689 253.139 -50.4741 13.3846 -44.6723 -1275.08 GPRESSAVG: 2849300 967.633 30.3658 -7.18163 36.9999 250.836 -48.6863 6.69086 -54.2764 -1277.31 ENERGY: 2849300 6399.5482 12264.1999 4951.7970 235.6637 -113600.9124 1398.2993 2.6846 0.0000 35168.1580 -53180.5616 308.1215 -88348.7196 -52996.3891 308.7892 -11796.4844 134.6310 455418.8868 -21.3435 -19.6148 SMD 2849400 -23.6638 -5.44585 -23.4927 0 -0 26.1759 PRESSURE: 2849400 -11302.9 147.407 215.932 147.407 -12047.1 -181.715 234.068 -176.239 -13190.8 GPRESSURE: 2849400 497.944 4.90408 136.304 -49.635 -131.361 40.8008 60.5552 -230.317 -1372.16 PRESSAVG: 2849400 879.606 124.26 85.9165 124.26 261.95 62.9651 104.551 69.178 -1025.92 GPRESSAVG: 2849400 880.858 134.1 87.6014 117.118 271.241 59.378 94.4221 72.1566 -1027.91 ENERGY: 2849400 6416.8104 12311.4047 4977.8470 235.3081 -113514.1985 1154.0325 1.9892 0.0000 35223.2253 -53193.5812 308.6040 -88416.8065 -53012.9807 309.3458 -12180.2541 -335.1921 455792.5508 38.5454 41.3953 SMD 2849500 -23.5303 -5.23378 -23.4349 0 -0 22.0854 PRESSURE: 2849500 -10928 214.426 -288.184 214.426 -11847.2 -233.624 -252.077 -220.629 -13194.2 GPRESSURE: 2849500 1144.82 85.6999 -307.684 -12.1224 472.912 -111.561 -142.419 -108.951 -779.079 PRESSAVG: 2849500 850.902 49.3239 70.7289 49.3239 352.346 -17.8609 97.452 -7.96722 -1216.33 GPRESSAVG: 2849500 853.027 36.032 68.9398 61.1448 347.833 -5.96515 110.63 -1.99768 -1202.81 ENERGY: 2849500 6419.9258 12349.7306 4973.5520 260.2665 -113673.7052 1364.1330 3.8582 0.0000 35222.0191 -53080.2199 308.5934 -88302.2390 -52892.2100 309.4342 -11989.8263 279.5512 455692.9859 -4.3602 -0.6487 SMD 2849600 -23.289 -4.88734 -23.3547 0 -0 16.4454 PRESSURE: 2849600 -11255.7 127.61 -52.3481 127.61 -11715.1 22.3062 -14.5278 32.5003 -13030.2 GPRESSURE: 2849600 926.709 166.307 71.0676 134.107 686.464 -179.843 1.42413 12.5589 -1128.16 PRESSAVG: 2849600 876.359 28.7032 75.7153 28.7032 239.254 44.3122 115.685 54.8089 -1106.16 GPRESSAVG: 2849600 878.569 36.9756 77.2653 27.0444 239.504 39.1322 102.674 46.8764 -1105.88 ENERGY: 2849600 6467.7707 12336.6736 4979.6365 236.9161 -113466.1213 1184.7299 4.3246 0.0000 35031.6431 -53224.4268 306.9255 -88256.0699 -53040.8220 308.9491 -12000.3435 161.6719 455879.2856 3.1525 4.0652 SMD 2849700 -23.2765 -5.14752 -22.9085 0 0 -14.6287 PRESSURE: 2849700 -12111.9 85.1995 -283.16 85.1995 -12491.2 8.03978 -243.523 11.3144 -14222.6 GPRESSURE: 2849700 127.576 20.3184 -299.317 -15.8768 -87.1552 57.2442 -163.992 -12.0604 -1987.27 PRESSAVG: 2849700 867.549 26.8276 40.8385 26.8276 299.78 -13.3369 78.7788 -7.90068 -1233.59 GPRESSAVG: 2849700 867.205 27.4208 46.0636 19.6607 308.426 -12.2012 85.0789 0.0288915 -1232.45 ENERGY: 2849700 6416.7082 12296.7637 4921.5927 248.6328 -113324.3415 951.8895 3.6504 0.0000 35219.6427 -53265.4615 308.5726 -88485.1042 -53082.5395 307.8735 -12941.9306 -648.9500 456655.6244 -22.0856 -18.9391 SMD 2849800 -23.6734 -5.54201 -23.1306 0 -0 0.735523 PRESSURE: 2849800 -11295.4 -82.5465 -467.661 -82.5465 -11666.6 -57.1851 -439.726 -54.2359 -13163.8 GPRESSURE: 2849800 1138.33 -69.5673 -260.277 -62.6647 682.052 94.5456 12.3104 10.3629 -822.815 PRESSAVG: 2849800 844.594 3.78488 -110.113 3.78488 460.4 38.3445 -76.4049 42.2433 -1228.92 GPRESSAVG: 2849800 835.904 7.97567 -111.595 11.866 449.013 38.457 -69.6121 30.3201 -1230.03 ENERGY: 2849800 6431.3909 12223.7959 4988.0141 253.9808 -113810.7229 1441.7942 2.9996 0.0000 35078.3305 -53390.4169 307.3345 -88468.7473 -53202.5124 308.0471 -12041.9358 332.5221 455210.8771 25.3586 18.2951 SMD 2849900 -23.8379 -5.24081 -23.5731 0 -0 31.4084 PRESSURE: 2849900 -11701.6 -162.66 -221.259 -162.66 -11637.1 137.738 -200.057 141.431 -13524.4 GPRESSURE: 2849900 649.733 -164.022 68.7835 -191.539 488.703 209.242 184.444 203.961 -1372.07 PRESSAVG: 2849900 658.244 -25.448 12.599 -25.448 458.236 113.129 37.0969 116.899 -1092.69 GPRESSAVG: 2849900 661.062 -27.5259 9.23519 -34.5297 456.917 108.769 35.1471 123.234 -1092.61 ENERGY: 2849900 6306.0399 12313.9165 4978.8445 245.5708 -113430.6659 1179.1999 2.2852 0.0000 34962.2206 -53442.5885 306.3172 -88404.8090 -53257.7819 308.0266 -12287.7162 -77.8786 456771.9884 7.9307 8.4557 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2850000 -23.3561 -5.01328 -23.0087 0 0 -7.86905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2850000 -11316.9 -138.056 -172.444 -138.056 -11559.1 -149.563 -143.347 -151.74 -12891.9 GPRESSURE: 2850000 832.078 -23.131 180.544 -218.323 522.181 -149.915 -38.5334 -164.543 -823.399 PRESSAVG: 2850000 742.679 42.4098 -12.6378 42.4098 374.916 37.2401 15.5616 37.6923 -1104.37 GPRESSAVG: 2850000 748.231 37.3198 -16.8257 52.6681 372.125 51.3948 11.1492 29.0346 -1108.03 TIMING: 2850000 CPU: 66299.5, 0.0233269/step Wall: 66299.5, 0.0233269/step, 20.411 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2850000 6333.2351 12295.8881 4974.3630 238.3725 -113489.4223 1185.9495 2.7956 0.0000 35041.9595 -53416.8590 307.0159 -88458.8185 -53237.0858 307.6370 -11922.6567 176.9532 456814.6264 4.4090 4.1087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2850000 WRITING COORDINATES TO DCD FILE AT STEP 2850000 WRITING COORDINATES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART VELOCITIES SMD 2850100 -22.8778 -4.84048 -22.836 0 0 -19.939 PRESSURE: 2850100 -11487.7 -371.144 -216.755 -371.144 -11626.4 45.8089 -201.367 42.3916 -13002.9 GPRESSURE: 2850100 782.499 -173.304 -62.6951 -286.013 639.857 158.147 -142.555 138.648 -1113.46 PRESSAVG: 2850100 712.961 -51.563 48.9237 -51.563 358.183 -4.10126 70.5706 -5.93176 -1072.04 GPRESSAVG: 2850100 709.043 -55.8175 57.8355 -66.0343 363.082 -28.2397 58.452 11.0145 -1071.8 ENERGY: 2850100 6320.6511 12225.6313 5011.5118 259.0370 -113525.5571 1262.3948 1.5876 0.0000 35104.5866 -53340.1570 307.5646 -88444.7436 -53153.8764 308.8350 -12038.9969 102.9643 456425.7467 -0.2993 0.1099 SMD 2850200 -23.4221 -5.03574 -22.7584 0 0 -25.4034 PRESSURE: 2850200 -12042.2 43.1858 100.655 43.1858 -12883.1 198.129 123.46 196.019 -13496.6 GPRESSURE: 2850200 201.137 -97.6048 -47.3075 14.9689 -199.007 303.339 94.669 180.248 -1423.98 PRESSAVG: 2850200 652.902 -24.9494 129.622 -24.9494 439.586 142.707 148.129 139.985 -1020.23 GPRESSAVG: 2850200 653.498 -22.5676 113.59 -15.285 447.412 153.425 158.405 136.4 -1016.36 ENERGY: 2850200 6357.8485 12344.4613 4993.6683 234.9263 -113575.6587 1077.3716 2.3629 0.0000 35331.3745 -53233.6453 309.5515 -88565.0198 -53043.4566 307.8901 -12807.3016 -473.9500 457018.6308 24.0875 28.1821 SMD 2850300 -23.9552 -5.03205 -22.932 0 0 -13.4093 PRESSURE: 2850300 -11401.7 274.612 -36.542 274.612 -11653 -94.8618 -5.93312 -101.611 -12738.8 GPRESSURE: 2850300 972.713 -3.26312 96.8963 140.359 1022.53 -20.6492 13.2218 -138.015 -701.159 PRESSAVG: 2850300 658.336 -1.01088 -119.777 -1.01088 470.307 77.0396 -93.9718 74.3644 -1094.83 GPRESSAVG: 2850300 662.298 -4.06888 -116.725 -0.685037 467.106 87.9209 -82.3051 69.3981 -1101.34 ENERGY: 2850300 6329.8142 12262.0982 4986.0944 232.8399 -113739.9967 1464.0727 2.4274 0.0000 35168.4902 -53294.1598 308.1244 -88462.6500 -53111.7774 308.3240 -11931.1446 431.3619 456266.9333 11.2704 9.3560 SMD 2850400 -23.4896 -5.15328 -23.1781 0 -0 3.62157 PRESSURE: 2850400 -11020.4 -426.625 -87.9443 -426.625 -11332.4 18.6454 -57.5394 15.8468 -13415.3 GPRESSURE: 2850400 827.441 -293.028 -121.676 -304.74 765.989 -100.306 -118.58 -190.931 -1220.06 PRESSAVG: 2850400 689.924 -54.142 66.3209 -54.142 440.565 208.031 96.75 204.428 -1083.79 GPRESSAVG: 2850400 684.473 -53.7753 76.0532 -52.7088 431.397 192.242 83.9336 204.382 -1079.33 ENERGY: 2850400 6287.0992 12370.6295 5030.8871 268.3685 -113797.4322 1432.2327 2.2600 0.0000 35194.4522 -53211.5031 308.3519 -88405.9552 -53023.8903 308.9214 -11922.6835 124.4556 456281.5654 15.5653 12.1786 SMD 2850500 -23.4209 -4.96599 -22.8718 0 0 -17.7278 PRESSURE: 2850500 -10591.5 -364.371 -131.291 -364.371 -11035.4 606.315 -106.836 602.117 -12909.4 GPRESSURE: 2850500 1401.79 -164.314 -93.8576 -183.857 986.084 404.202 -8.36023 264.686 -889.79 PRESSAVG: 2850500 655.806 -17.5095 -9.98553 -17.5095 494.93 109.133 16.6212 106.949 -1172.6 GPRESSAVG: 2850500 660.885 -11.1359 -16.1772 -22.1512 503.707 107.361 16.638 103.562 -1171.72 ENERGY: 2850500 6309.8162 12211.9932 5042.4034 237.2106 -114052.3583 1595.1014 1.3234 0.0000 35489.7679 -53164.7422 310.9393 -88654.5102 -52973.0362 308.9622 -11512.0684 499.3622 456358.4245 -7.2877 -2.3756 SMD 2850600 -23.556 -5.11513 -22.6929 0 0 -30.229 PRESSURE: 2850600 -12018.2 51.565 29.0266 51.565 -12079.8 395.259 55.3176 383.018 -13648.6 GPRESSURE: 2850600 359.147 -45.9717 142.774 4.87111 136.344 106.036 288.16 356.239 -1427.03 PRESSAVG: 2850600 694.079 25.5561 121.967 25.5561 532.832 145.69 144.131 137.59 -1207.53 GPRESSAVG: 2850600 702.284 6.84136 131.777 30.6357 533.747 162.031 150.478 137.89 -1206.46 ENERGY: 2850600 6404.0313 12282.2243 5018.0140 226.3497 -113800.7796 1286.8695 2.0054 0.0000 35377.5969 -53203.6886 309.9565 -88581.2854 -53017.3058 309.9962 -12582.1696 -310.5137 455487.3808 6.4607 9.8559 SMD 2850700 -23.4041 -4.87473 -22.7134 0 0 -28.8782 PRESSURE: 2850700 -12195.1 -261.728 235.696 -261.728 -11904.6 -343.612 277.596 -356.054 -14211.8 GPRESSURE: 2850700 293.508 -229.536 174.114 -175.262 365.474 -288.513 292.889 -255.653 -1805.86 PRESSAVG: 2850700 701.576 -40.5084 129.829 -40.5084 651.538 84.8962 165.053 72.4568 -1364.07 GPRESSAVG: 2850700 693.013 -23.541 123.028 -44.435 646.782 75.0435 162.744 87.6353 -1367.93 ENERGY: 2850700 6390.0916 12401.0342 4983.6510 234.8670 -114065.7372 1475.0353 4.4508 0.0000 35381.6645 -53194.9428 309.9921 -88576.6073 -53005.5316 310.1410 -12770.5051 -382.2929 456700.1766 -3.6505 -9.3786 SMD 2850800 -23.4678 -4.53412 -22.8566 0 0 -18.9924 PRESSURE: 2850800 -11608.8 -265.122 60.2164 -265.122 -11342.3 53.5878 80.5179 50.2921 -13053.2 GPRESSURE: 2850800 815.828 -133.574 29.9595 -240.096 639.952 31.7755 2.31617 24.8978 -1044.94 PRESSAVG: 2850800 609.982 -57.858 114.091 -57.858 562.81 23.9025 145.57 16.2137 -1230.93 GPRESSAVG: 2850800 612.651 -55.707 111.557 -63.9833 562.364 26.191 143.133 12.5934 -1236.05 ENERGY: 2850800 6291.3097 12254.1452 5002.2708 253.0121 -113766.1009 1434.5878 1.6317 0.0000 35350.7701 -53178.3736 309.7215 -88529.1437 -52994.1303 309.3519 -12001.4502 136.9471 456046.8823 -19.3802 -20.3443 SMD 2850900 -23.805 -4.53861 -22.6693 0 0 -32.0762 PRESSURE: 2850900 -11496.5 -329.765 -65.736 -329.765 -12107 147.681 -52.5614 149.434 -12812.6 GPRESSURE: 2850900 801.772 -176.07 -48.0292 -110.819 218.814 -153.591 -47.5511 99.9424 -780.014 PRESSAVG: 2850900 730.033 -79.7312 25.9662 -79.7312 512.544 16.4394 38.9387 16.0439 -1181.46 GPRESSAVG: 2850900 730.194 -80.8244 32.1636 -76.6095 515.195 18.5555 33.1039 1.42953 -1180.86 ENERGY: 2850900 6373.1335 12271.2027 5058.8452 259.8811 -113736.1840 1417.6212 1.7710 0.0000 35169.1022 -53184.6270 308.1298 -88353.7292 -53000.4272 308.6905 -12138.6869 80.1908 454406.2843 20.3707 21.5083 SMD 2851000 -23.8079 -4.45569 -22.8356 0 0 -20.5932 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2851000 -11255.2 -129.129 -25.6794 -129.129 -11967.3 483.698 -7.38679 481.587 -12944 GPRESSURE: 2851000 860.271 -47.5967 -9.49589 39.2295 653.852 295.635 -30.5361 625.81 -961.919 PRESSAVG: 2851000 697.695 -50.057 34.299 -50.057 409.078 69.6056 53.9643 66.5178 -1235.63 GPRESSAVG: 2851000 702.405 -56.7648 34.4545 -50.1198 406.319 73.3409 65.3643 70.9015 -1232.39 TIMING: 2851000 CPU: 66322.8, 0.0233643/step Wall: 66322.8, 0.0233643/step, 20.4372 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2851000 6388.0918 12354.2769 4997.2516 265.0740 -113297.4023 1084.0743 1.7025 0.0000 35020.7640 -53186.1671 306.8302 -88206.9311 -53000.7475 309.2117 -12055.4845 184.0681 454780.0645 -42.9517 -41.2221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2851000 WRITING COORDINATES TO DCD FILE AT STEP 2851000 WRITING COORDINATES TO RESTART FILE AT STEP 2851000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2851000 FINISHED WRITING RESTART VELOCITIES SMD 2851100 -23.3932 -4.52503 -22.5571 0 0 -40.011 PRESSURE: 2851100 -11622.3 112.836 -255.671 112.836 -12331.2 -24.0687 -234.493 -26.4429 -13260.1 GPRESSURE: 2851100 222.351 -109.502 -50.9108 -181.36 -117.057 41.3074 -4.59193 13.3514 -1233.43 PRESSAVG: 2851100 703.524 -62.6362 -98.3321 -62.6362 454.431 169.899 -79.8078 167.823 -1069.97 GPRESSAVG: 2851100 696.199 -60.8048 -100.352 -62.307 451.993 161.413 -82.1767 175.968 -1071.02 ENERGY: 2851100 6419.8432 12374.9151 5041.6617 253.4549 -113377.2507 1051.3745 1.8387 0.0000 35068.1180 -53166.0447 307.2450 -88234.1627 -52985.5617 308.7960 -12404.5345 -376.0440 455147.4258 29.3290 25.7228 SMD 2851200 -23.4075 -4.48812 -22.3867 0 0 -51.9192 PRESSURE: 2851200 -11189.6 -62.3044 11.0414 -62.3044 -11581 128.886 40.8556 115.738 -13389.1 GPRESSURE: 2851200 946.392 30.131 -93.9345 122.528 696.107 235.769 -72.4229 220.996 -1215.87 PRESSAVG: 2851200 643.881 -114.079 0.589713 -114.079 490.09 77.5322 25.8382 67.6481 -1110.12 GPRESSAVG: 2851200 644.271 -116.905 4.37093 -109.368 496.733 87.2282 22.063 73.5007 -1106.83 ENERGY: 2851200 6373.1927 12363.2231 5053.9002 241.4631 -113913.2036 1439.7283 2.2956 0.0000 35273.1297 -53166.2710 309.0412 -88439.4006 -52979.5653 309.3250 -12053.2169 142.2106 455070.0899 7.9517 11.3911 SMD 2851300 -23.3158 -4.54644 -22.8395 0 0 -20.5277 PRESSURE: 2851300 -11189.2 -257.567 -191.006 -257.567 -11237.7 -63.6273 -162.565 -65.5409 -13584 GPRESSURE: 2851300 894.741 -160.551 -139.824 -135.278 824.347 -23.2177 -189.46 -188.605 -1173.98 PRESSAVG: 2851300 758.645 -77.3648 -29.7759 -77.3648 475.839 64.4499 -1.67784 56.5711 -1325.93 GPRESSAVG: 2851300 764.491 -68.5123 -36.8016 -79.5857 467.28 51.0847 -1.4447 46.4613 -1326.26 ENERGY: 2851300 6375.4128 12319.0628 5016.2025 243.0488 -113688.7259 1551.7639 3.0248 0.0000 35066.5427 -53113.6677 307.2312 -88180.2103 -52926.8685 309.0787 -12003.6127 181.7031 454874.9120 -30.4819 -31.4979 SMD 2851400 -23.3157 -4.64581 -22.1155 0 0 -70.9015 PRESSURE: 2851400 -11251.2 219.657 -167.728 219.657 -11973.4 201.296 -127.88 200.259 -13327.9 GPRESSURE: 2851400 831.163 154.66 -59.0672 -26.8941 368.25 179.821 -23.6386 -1.01095 -1191.01 PRESSAVG: 2851400 644.578 -24.1365 -35.4109 -24.1365 570.397 103.28 -5.37096 98.9441 -1204.79 GPRESSAVG: 2851400 640.263 -32.7321 -22.8342 -19.2384 572.283 95.1262 -9.6875 94.9003 -1198.53 ENERGY: 2851400 6391.4215 12260.5593 5014.7144 281.9055 -113257.6236 1103.5163 3.2805 0.0000 35163.8134 -53038.4127 308.0835 -88202.2261 -52852.9233 309.7490 -12184.1819 2.8023 454730.2727 3.3937 4.6713 SMD 2851500 -22.9804 -4.83584 -22.2492 0 0 -61.6807 PRESSURE: 2851500 -12056.1 -68.6585 -179.147 -68.6585 -11934.1 186.966 -144.411 188.556 -13458.9 GPRESSURE: 2851500 400.052 -161.404 -128.077 -108.016 307.603 55.3087 -11.4968 -24.5346 -1278.31 PRESSAVG: 2851500 703.028 -32.2172 -11.8107 -32.2172 424.607 115.626 26.3047 114.487 -1151.01 GPRESSAVG: 2851500 704.919 -22.0394 -14.6875 -40.2688 434.386 126.173 31.4953 113.428 -1157.36 ENERGY: 2851500 6485.0659 12254.0119 4991.2273 263.8979 -113481.8691 1164.9783 3.1267 0.0000 35228.2825 -53091.2786 308.6483 -88319.5611 -52908.8371 309.3894 -12483.0471 -190.2193 454813.6834 -7.7908 -6.0180 SMD 2851600 -23.0739 -5.05865 -22.7564 0 0 -26.5127 PRESSURE: 2851600 -11673.6 -178.622 -297.572 -178.622 -11647.5 55.1388 -264.105 55.5301 -12947.4 GPRESSURE: 2851600 791.025 -157.125 -167.754 -64.5685 742.608 -58.5688 -75.2253 137.875 -689.46 PRESSAVG: 2851600 669.812 2.60808 2.73315 2.60808 471.965 76.8285 34.9657 81.6434 -1203.2 GPRESSAVG: 2851600 670.516 -10.4602 4.8795 6.88478 468.594 72.4325 39.7633 85.8714 -1201.72 ENERGY: 2851600 6355.6336 12295.6755 4922.6982 242.5874 -113378.9437 1219.5298 2.7758 0.0000 35309.0801 -53030.9633 309.3562 -88340.0434 -52849.9688 310.0647 -12089.5014 281.3907 454655.0360 -20.4728 -20.8689 SMD 2851700 -23.3668 -4.75282 -23.0061 0 0 -9.23045 PRESSURE: 2851700 -11819.7 42.3402 205.506 42.3402 -11626.9 33.1633 230.571 25.2076 -13295.2 GPRESSURE: 2851700 591.232 60.8241 290.306 116.77 585.293 -180.619 306.698 4.80044 -1211.32 PRESSAVG: 2851700 622.086 -89.8221 81.1441 -89.8221 594.934 20.9279 107.443 16.5862 -1169.08 GPRESSAVG: 2851700 618.769 -84.0816 72.0138 -82.69 589.977 24.6306 107.169 28.8428 -1172.46 ENERGY: 2851700 6407.3897 12252.1472 4938.3616 233.6748 -113778.3996 1452.0389 2.6490 0.0000 35446.5319 -53045.6066 310.5605 -88492.1385 -52860.4356 310.3212 -12247.2705 -11.5970 455327.8433 15.9787 12.0946 SMD 2851800 -23.132 -4.08041 -23.1188 0 0 -1.47002 PRESSURE: 2851800 -11616.4 -223.035 -329.51 -223.035 -11994.9 189.139 -306.904 182.357 -13577.3 GPRESSURE: 2851800 572.441 -82.6873 -301.823 -180.616 115.203 35.2005 -279.408 176.763 -1650.14 PRESSAVG: 2851800 701.969 -87.9061 -4.21434 -87.9061 475.747 141.668 21.7582 134.304 -1194.93 GPRESSAVG: 2851800 710.647 -76.8994 -5.3113 -89.5623 474.564 135.318 10.1344 121.36 -1191.76 ENERGY: 2851800 6433.8961 12303.3890 4954.9364 246.5056 -113503.5492 1339.8159 1.6181 0.0000 35138.4589 -53084.9292 307.8613 -88223.3881 -52902.0670 309.3633 -12396.1940 -320.8321 456210.4571 -5.7395 -2.1812 SMD 2851900 -22.9227 -4.10424 -22.5936 0 0 -38.0363 PRESSURE: 2851900 -11213.1 6.41906 450.173 6.41906 -11390.8 282.055 480.35 279.532 -13279.1 GPRESSURE: 2851900 1006.17 -68.9995 217.74 148.627 693.435 307.237 479.411 256.073 -797.403 PRESSAVG: 2851900 803.472 -12.2709 6.32486 -12.2709 561.687 81.6959 33.2493 76.0133 -1293.05 GPRESSAVG: 2851900 797.975 -20.097 10.573 -17.781 564.647 94.1687 48.8028 77.0004 -1286.73 ENERGY: 2851900 6477.6453 12201.5237 4970.4538 256.7981 -113613.1901 1347.5932 1.5108 0.0000 35342.7236 -53014.9417 309.6510 -88357.6653 -52831.3787 309.2983 -11960.9812 300.7349 454315.4495 24.0376 25.2965 SMD 2852000 -23.5749 -4.45563 -22.8894 0 0 -17.5529 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2852000 -11730.5 -243.338 369.305 -243.338 -11276.4 307.702 402.331 309.71 -13761.9 GPRESSURE: 2852000 798.979 -81.5799 187.606 -26.6447 815.562 230.302 287.856 235.084 -1478.08 PRESSAVG: 2852000 851.78 5.97549 131.957 5.97549 486.58 178.013 167.954 175.014 -1328.16 GPRESSAVG: 2852000 851.448 17.0731 121.382 -1.91258 489.36 173.536 163.807 179.332 -1332.17 TIMING: 2852000 CPU: 66346.2, 0.0233251/step Wall: 66346.2, 0.0233251/step, 20.3965 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2852000 6391.5492 12209.4137 4989.3323 246.0927 -113342.3160 1063.8358 1.7657 0.0000 35344.9652 -53095.3615 309.6706 -88440.3267 -52912.0572 310.2294 -12256.2438 45.4857 455372.6337 3.4015 2.8799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2852000 WRITING COORDINATES TO DCD FILE AT STEP 2852000 WRITING COORDINATES TO RESTART FILE AT STEP 2852000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2852000 FINISHED WRITING RESTART VELOCITIES SMD 2852100 -23.663 -4.82048 -23.0284 0 0 -7.96299 PRESSURE: 2852100 -11244 27.0344 -283.921 27.0344 -11916.9 -74.4215 -254.18 -81.217 -13711.1 GPRESSURE: 2852100 1147.33 251.424 -298.389 55.9676 423.724 -144.824 0.678661 28.5856 -1343.04 PRESSAVG: 2852100 828.476 56.2962 41.6144 56.2962 506.835 150.07 73.0441 147.385 -1387.86 GPRESSAVG: 2852100 825.848 50.551 40.6113 75.4493 513.651 157.26 72.4087 135.46 -1392.78 ENERGY: 2852100 6382.6836 12381.0133 4964.5257 254.5081 -113653.4645 1329.9458 1.5447 0.0000 35276.2530 -53062.9902 309.0686 -88339.2432 -52874.1476 309.1737 -12290.6874 76.0044 454381.4268 -17.5149 -17.7593 SMD 2852200 -23.1665 -4.2837 -22.8401 0 0 -21.1179 PRESSURE: 2852200 -11178.9 -188.858 -2.4743 -188.858 -11784.7 264.697 22.1903 247.699 -14177.3 GPRESSURE: 2852200 1085.99 -166.402 49.5042 -113.8 607.468 183.13 204.418 156.864 -1504.2 PRESSAVG: 2852200 1019.18 40.6519 -3.65433 40.6519 443.058 58.8752 27.0307 47.8312 -1397.66 GPRESSAVG: 2852200 1014.49 29.338 3.3772 37.3625 433.711 60.3788 25.9072 44.8838 -1391.7 ENERGY: 2852200 6440.2333 12230.3836 4975.9709 282.1275 -113488.1052 1034.7388 1.8074 0.0000 35421.7924 -53101.0514 310.3437 -88522.8438 -52910.3314 310.1659 -12380.2876 63.0857 455215.6731 21.5247 18.8345 LDB: ============= START OF LOAD BALANCING ============== 66395.2 LDB: ============== END OF LOAD BALANCING =============== 66395.2 SMD 2852300 -22.9607 -4.38758 -23.0544 0 0 -6.29591 PRESSURE: 2852300 -11345 -262.099 226.913 -262.099 -11633.6 -3.85302 250.208 -21.4305 -13885.4 GPRESSURE: 2852300 907.26 -181.252 339.583 -37.6653 671.945 -31.5861 277.677 201.55 -1415.1 PRESSAVG: 2852300 784.578 5.66224 51.7881 5.66224 469.38 84.9556 80.3399 67.4423 -1358.99 GPRESSAVG: 2852300 779.032 10.2969 51.0828 -3.2587 470.092 80.9636 77.7369 65.5975 -1358.84 ENERGY: 2852300 6470.1370 12247.8678 4931.3590 256.5596 -113586.3537 1296.1658 1.5575 0.0000 35240.3561 -53142.3509 308.7541 -88382.7070 -52957.4628 309.2121 -12288.0148 54.7002 455376.7352 -35.0094 -36.5709 LDB: ============= START OF LOAD BALANCING ============== 66397.6 LDB: TIME 66397.6 LOAD: AVG 1.54535 MAX 1.6009 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26229 LDB: TIME 66397.6 LOAD: AVG 1.54535 MAX 1.6009 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26229 LDB: ============== END OF LOAD BALANCING =============== 66397.6 SMD 2852400 -23.5862 -4.82779 -23.2235 0 -0 5.3846 PRESSURE: 2852400 -11369 -75.4347 50.4652 -75.4347 -11869.7 125.198 70.3045 111.181 -13628 GPRESSURE: 2852400 775.592 -96.7119 285.293 34.2772 226.144 63.0764 125.584 -80.6003 -1560.28 PRESSAVG: 2852400 933.262 -12.4845 81.7777 -12.4845 391.127 128.58 104.803 114.543 -1326.67 GPRESSAVG: 2852400 937.691 -13.3365 86.2837 -2.5322 389.748 120.028 107.787 123.804 -1331.81 ENERGY: 2852400 6451.4394 12255.1374 5041.0759 250.4735 -113389.4937 1112.7812 2.0872 0.0000 35205.1758 -53071.3233 308.4459 -88276.4991 -52882.6245 309.6184 -12288.9080 -186.1818 456719.9623 -0.7600 -1.4559 SMD 2852500 -23.1744 -4.7446 -23.1077 0 0 -2.73217 PRESSURE: 2852500 -11315.6 138.196 34.0713 138.196 -12166 366.062 58.2242 354.63 -14042.2 GPRESSURE: 2852500 502.858 69.7757 77.0623 5.72011 60.0611 296.903 153.064 190.277 -1925.05 PRESSAVG: 2852500 825.035 90.0474 87.9098 90.0474 584.885 232.427 109.535 221.816 -1324.99 GPRESSAVG: 2852500 833.753 87.3563 84.8184 95.2585 584.063 241.04 107.726 213.312 -1321.53 ENERGY: 2852500 6372.8002 12273.8421 4966.6694 240.7995 -113372.5823 1152.0000 2.1732 0.0000 35324.5362 -53039.7618 309.4916 -88364.2980 -52855.5165 309.3103 -12507.9407 -454.0442 456266.5745 28.3112 32.0942 SMD 2852600 -23.3672 -4.10716 -23.141 0 0 -0.486384 PRESSURE: 2852600 -11028.8 26.8845 -72.5237 26.8845 -12438.1 136.798 -46.3196 131.769 -12994.6 GPRESSURE: 2852600 925.817 -93.4561 -72.2604 -129.575 268.7 -111.478 5.10731 121.615 -897.659 PRESSAVG: 2852600 854.128 9.66856 13.6026 9.66856 376.187 237.067 41.9112 231.424 -1255.85 GPRESSAVG: 2852600 848.439 15.8785 9.39015 6.15237 381.002 231.058 37.6159 243.032 -1257.81 ENERGY: 2852600 6426.3423 12283.4760 4995.2516 252.0633 -113324.5181 1097.5340 2.3561 0.0000 35193.2583 -53074.2366 308.3414 -88267.4949 -52895.5855 309.5091 -12153.8185 98.9531 457117.9041 -8.5105 -9.4563 SMD 2852700 -23.8698 -3.82933 -23.5473 0 -0 27.6703 PRESSURE: 2852700 -11400.3 378.657 232.04 378.657 -12584.5 286.386 256.156 271.004 -13164.3 GPRESSURE: 2852700 860.686 318.156 377.106 135.798 29.9 170.662 175.886 173.256 -867.416 PRESSAVG: 2852700 788.597 120.534 175.263 120.534 405.126 237.03 199.362 227.13 -1178.77 GPRESSAVG: 2852700 787.353 119.513 182.518 109.201 406.827 245.933 199.63 223.881 -1182.27 ENERGY: 2852700 6343.7211 12372.4141 4995.5624 244.0421 -113523.6300 1373.1691 2.0517 0.0000 35166.8157 -53025.8538 308.1098 -88192.6695 -52835.3325 309.4744 -12383.0575 7.7235 456145.0505 4.9837 3.9686 SMD 2852800 -24.0863 -3.81952 -23.3774 0 -0 15.803 PRESSURE: 2852800 -11470.6 153.026 -222.688 153.026 -12071.8 -28.536 -194.194 -41.2244 -13802.7 GPRESSURE: 2852800 733.529 77.6162 -123.414 -174.26 255.961 -20.0296 -51.2135 -192.199 -1381.99 PRESSAVG: 2852800 863.567 133.269 -22.5503 133.269 336.505 226.156 5.83342 211.487 -1307.62 GPRESSAVG: 2852800 863.155 129.818 -36.1232 133.407 337.36 225.155 15.4316 204.162 -1301.92 ENERGY: 2852800 6479.4081 12326.9114 4983.8044 254.4726 -113482.5298 1093.5681 2.7495 0.0000 35334.6682 -53006.9477 309.5804 -88341.6158 -52819.4879 309.8792 -12448.3375 -130.8334 456734.5364 -35.8492 -33.8005 SMD 2852900 -23.9378 -3.80003 -22.9938 0 0 -10.9238 PRESSURE: 2852900 -11136.5 -355.218 -56.3531 -355.218 -11336.5 188.319 -22.082 173.292 -13598.1 GPRESSURE: 2852900 1059.29 -407.511 9.8972 -330.023 740.117 77.0056 60.9509 56.3682 -1188.65 PRESSAVG: 2852900 927.188 -48.1397 16.2346 -48.1397 493.302 233.696 47.4332 221.121 -1303.63 GPRESSAVG: 2852900 931.391 -49.9075 21.1429 -37.9984 489.189 238.475 52.7816 222.477 -1306.84 ENERGY: 2852900 6388.0204 12370.6602 4998.0128 252.4081 -113572.2358 1198.8186 2.3601 0.0000 35306.1017 -53055.8539 309.3301 -88361.9556 -52874.8235 309.6172 -12023.6883 203.5847 456306.3234 38.9541 37.9133 SMD 2853000 -23.6431 -3.90964 -23.1232 0 0 -2.00017 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2853000 -10990.5 393.815 141.963 393.815 -11754.4 415.984 169.293 405.65 -13345.8 GPRESSURE: 2853000 1050.57 259.703 143.768 105.015 562.868 170.216 136.065 62.7014 -1242.57 PRESSAVG: 2853000 812.642 79.6768 -23.0949 79.6768 537.458 240.244 10.7242 227.662 -1376.64 GPRESSAVG: 2853000 811.199 85.4105 -15.1028 66.9013 543.575 230.542 5.0738 227.27 -1383.66 TIMING: 2853000 CPU: 66369.5, 0.0233528/step Wall: 66369.5, 0.0233528/step, 20.4142 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2853000 6531.2373 12290.7671 4985.4400 254.7729 -113603.2476 1290.5521 1.6131 0.0000 35205.6364 -53043.2286 308.4499 -88248.8649 -52859.4008 309.6868 -12030.2163 123.6212 456119.7556 -8.8452 -9.6286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2853000 WRITING COORDINATES TO DCD FILE AT STEP 2853000 WRITING COORDINATES TO RESTART FILE AT STEP 2853000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2853000 FINISHED WRITING RESTART VELOCITIES SMD 2853100 -23.5101 -3.64946 -23.06 0 0 -6.46218 PRESSURE: 2853100 -10776.1 -70.9456 80.2089 -70.9456 -11817.2 431.929 110.337 421.622 -13084.1 GPRESSURE: 2853100 1347.93 -225.896 -26.2245 36.141 624.205 180.333 23.863 81.879 -1042.91 PRESSAVG: 2853100 846.003 51.601 -15.0766 51.601 407.89 253.405 16.7111 245.177 -1335 GPRESSAVG: 2853100 844.77 39.7527 -25.1761 60.536 403.16 245.851 13.6903 260.372 -1330.02 ENERGY: 2853100 6377.7434 12407.9821 4926.4096 236.4721 -113379.8718 1246.9651 2.4194 0.0000 35106.0013 -53075.8787 307.5769 -88181.8800 -52888.1145 308.7594 -11892.4844 309.7412 454745.1905 -27.0355 -27.3633 SMD 2853200 -23.4874 -3.67352 -22.9919 0 0 -11.2624 PRESSURE: 2853200 -11064 135.638 268.383 135.638 -12012.3 528.148 286.933 514.937 -12912.6 GPRESSURE: 2853200 1044.99 131.497 245.038 -25.5639 330.23 281.814 147.401 195.98 -1202.19 PRESSAVG: 2853200 924.669 -11.9385 -86.5766 -11.9385 527.447 185.702 -61.0007 173.997 -1404.36 GPRESSAVG: 2853200 924.154 -2.11068 -85.0234 -15.8575 526.986 187.902 -61.3 166.941 -1399.02 ENERGY: 2853200 6421.1906 12372.0336 4985.9866 257.0024 -113236.3673 1096.6260 1.5781 0.0000 35016.2755 -53085.6744 306.7908 -88101.9499 -52903.4388 308.5637 -11996.2942 57.6771 455035.1933 15.9188 17.3725 SMD 2853300 -24.047 -3.52451 -22.9559 0 0 -13.8298 PRESSURE: 2853300 -11476.8 166.783 6.46741 166.783 -12251.8 366.776 15.0722 357.578 -13457.6 GPRESSURE: 2853300 646.028 -13.8365 -78.7387 -3.28473 -62.0764 196.484 -82.3536 159.093 -1442.74 PRESSAVG: 2853300 932.164 15.9197 61.2406 15.9197 396.305 199.017 75.7503 186.826 -1274.79 GPRESSAVG: 2853300 936.982 13.105 68.4529 15.9498 400.646 206.871 83.6447 191.643 -1276.65 ENERGY: 2853300 6538.0799 12302.1872 5000.0866 235.6595 -113273.9731 911.7045 0.9982 0.0000 35258.3228 -53026.9343 308.9115 -88285.2570 -52844.4011 309.7200 -12395.3987 -286.2631 455117.3657 17.8919 20.3264 SMD 2853400 -24.1399 -3.17384 -23.2213 0 -0 4.53461 PRESSURE: 2853400 -11020.6 -66.1846 -330.056 -66.1846 -12197.5 168.36 -323.861 151.735 -13755 GPRESSURE: 2853400 1297.22 -79.3655 -307.374 -39.9981 484.116 225.052 -331.248 163.4 -1323.94 PRESSAVG: 2853400 943.357 -13.3456 42.4697 -13.3456 418.245 120.758 51.6356 110.971 -1309.38 GPRESSAVG: 2853400 937.842 -2.84899 43.4967 -6.75883 412.712 127.898 49.0897 114.213 -1311.42 ENERGY: 2853400 6501.4046 12309.2232 4969.4552 246.8783 -113796.2171 1436.7670 1.2033 0.0000 35338.6685 -52992.6172 309.6154 -88331.2857 -52803.0466 309.1881 -12324.3902 152.4648 455282.6860 17.4067 13.0440 SMD 2853500 -23.384 -3.13141 -23.3342 0 -0 12.3105 PRESSURE: 2853500 -10895 124.04 -215.411 124.04 -11780.1 89.2509 -200.919 69.0007 -13432.5 GPRESSURE: 2853500 1052.89 45.8463 -96.0645 66.0895 563.833 -20.3866 -35.4078 -270.965 -1278.15 PRESSAVG: 2853500 959.071 -39.494 -68.3823 -39.494 390.878 157.322 -57.5148 138.842 -1296.53 GPRESSAVG: 2853500 956.047 -50.7071 -66.0374 -43.1488 392.073 141.516 -58.1252 130.877 -1293.24 ENERGY: 2853500 6315.8961 12247.2684 5050.1302 234.1675 -113216.2453 1109.7152 1.3538 0.0000 35241.0294 -53016.6847 308.7600 -88257.7141 -52830.9285 310.0837 -12035.8614 112.8595 457370.7464 17.8066 18.2929 SMD 2853600 -23.4081 -3.49478 -23.0229 0 0 -9.38398 PRESSURE: 2853600 -11378.1 390.256 -292.997 390.256 -11534.3 30.8572 -268.739 23.3651 -13528.4 GPRESSURE: 2853600 861.312 148.05 -175.044 345.107 569.172 -42.7554 -207.601 -38.8321 -1461.77 PRESSAVG: 2853600 833.137 55.7326 63.1641 55.7326 478.06 125.201 80.0584 111.602 -1385.26 GPRESSAVG: 2853600 843.124 47.2477 67.993 63.7782 473.946 131.123 80.4401 116.747 -1387.47 ENERGY: 2853600 6450.5677 12201.6737 4981.8142 232.8568 -113585.1098 1353.6516 0.9900 0.0000 35308.8431 -53054.7127 309.3541 -88363.5559 -52866.2177 309.2998 -12146.9010 -10.4280 457379.8055 -24.6873 -23.4655 SMD 2853700 -23.6197 -3.79068 -23.1695 0 -0 0.72677 PRESSURE: 2853700 -12092.5 -210.149 -308.641 -210.149 -12017.2 362.634 -289.393 368.522 -14266.1 GPRESSURE: 2853700 412.365 -137.028 -171.436 -296.226 160.322 225.361 -130.518 237.776 -1971.48 PRESSAVG: 2853700 869.674 19.1605 81.4841 19.1605 438.58 235.802 105.911 235.51 -1258.42 GPRESSAVG: 2853700 868.7 26.7915 64.0893 8.6188 436.443 227.779 115.253 240.502 -1259.55 ENERGY: 2853700 6519.8217 12276.5424 5040.9404 267.2441 -113468.5608 1086.3869 0.8980 0.0000 35295.6589 -52981.0684 309.2386 -88276.7273 -52797.0814 309.1203 -12791.9352 -466.2635 457234.6386 16.6106 15.1981 SMD 2853800 -23.4875 -3.58233 -23.3214 0 -0 11.2161 PRESSURE: 2853800 -10909.1 58.5839 -93.3163 58.5839 -11826.9 280.864 -87.0644 287.584 -13545.1 GPRESSURE: 2853800 1064.05 77.5523 31.7415 32.8666 552.991 353.063 -24.4543 197.21 -1203 PRESSAVG: 2853800 831.687 10.8202 -8.50945 10.8202 365.032 176.886 1.97603 183.597 -1252.47 GPRESSAVG: 2853800 828.383 8.62629 4.79084 21.9277 371.811 186.075 -7.33137 176.124 -1249.58 ENERGY: 2853800 6466.7830 12186.6534 4978.2493 228.5466 -113507.2466 1292.0028 0.7823 0.0000 35371.4121 -52982.8171 309.9023 -88354.2293 -52797.5135 309.5779 -12093.7044 138.0139 456335.7573 -18.5851 -16.4620 SMD 2853900 -23.4946 -3.38046 -23.4757 0 -0 21.8677 PRESSURE: 2853900 -12105.7 249.445 -317.449 249.445 -11759.5 579.137 -311.75 581.83 -13666.5 GPRESSURE: 2853900 243.406 97.3547 -59.3819 159.601 294.422 632.16 8.19683 469.878 -1435.19 PRESSAVG: 2853900 677.732 80.1301 73.9701 80.1301 419.983 273.439 80.1987 279.405 -1110.6 GPRESSAVG: 2853900 677.629 91.2028 61.2535 55.9405 412.17 264.095 75.3148 282.142 -1115.01 ENERGY: 2853900 6395.6467 12311.0814 4937.1525 245.6939 -113371.5949 1079.7967 1.4905 0.0000 35470.0998 -52930.6334 310.7670 -88400.7331 -52747.1837 309.9297 -12510.5511 -299.1210 457298.3985 -4.2956 -8.4049 SMD 2854000 -23.5064 -3.5316 -23.5702 0 -0 28.358 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2854000 -11977.3 -306.279 -76.7037 -306.279 -12094.5 408.312 -68.3078 406.014 -13410.1 GPRESSURE: 2854000 336.544 -211.255 -33.5495 -241.369 -56.2148 290.79 192.9 228.221 -1368.72 PRESSAVG: 2854000 739.496 10.3941 -63.2425 10.3941 481.783 322.976 -54.489 318.223 -1150.19 GPRESSAVG: 2854000 741.143 6.35502 -54.5156 25.116 486.723 322.426 -45.1478 313.362 -1147.19 TIMING: 2854000 CPU: 66393, 0.0234319/step Wall: 66393, 0.0234319/step, 20.4769 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2854000 6503.7921 12229.0160 5000.7893 250.5469 -113124.8002 904.3876 2.2775 0.0000 35246.8953 -52987.0955 308.8114 -88233.9908 -52797.9056 310.2093 -12493.9571 -362.7963 457300.2303 23.6966 26.8917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2854000 WRITING COORDINATES TO DCD FILE AT STEP 2854000 WRITING COORDINATES TO RESTART FILE AT STEP 2854000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2854000 FINISHED WRITING RESTART VELOCITIES SMD 2854100 -23.7271 -3.62098 -23.1458 0 0 -1.19329 PRESSURE: 2854100 -11093.5 -38.1072 121.166 -38.1072 -11891.1 234.115 116.689 230.541 -12217.1 GPRESSURE: 2854100 583.46 -53.3133 126.345 -77.7385 347.212 273.64 204.408 208.931 -608.142 PRESSAVG: 2854100 654.379 109.307 53.7234 109.307 327.99 298.726 56.013 297.862 -1042.66 GPRESSAVG: 2854100 656.09 106.712 60.8078 104.876 335.223 305.855 51.2982 292.894 -1054.62 ENERGY: 2854100 6438.7178 12282.7528 5004.3926 239.6235 -113468.7968 1284.4262 2.0816 0.0000 35181.9616 -53034.8407 308.2425 -88216.8023 -52851.5496 309.9052 -11733.9144 107.5098 456031.4169 -20.0978 -21.1005 SMD 2854200 -24.0287 -4.37017 -23.0464 0 0 -8.16755 PRESSURE: 2854200 -11433.4 96.0434 20.1805 96.0434 -11845.7 141.101 13.8621 142.126 -13544.7 GPRESSURE: 2854200 817.114 -14.5243 -73.0305 -43.0599 295.935 112.928 -41.5232 123.91 -1256.14 PRESSAVG: 2854200 797.672 -15.875 15.116 -15.875 405.314 293.503 10.9297 293.134 -1204.17 GPRESSAVG: 2854200 791.131 -18.1707 8.65035 -12.7866 405.444 304.429 8.88888 301.097 -1199.99 ENERGY: 2854200 6377.7218 12422.6911 4942.6764 260.4058 -113537.9973 1237.8514 0.8476 0.0000 35215.2482 -53080.5549 308.5341 -88295.8031 -52890.6079 309.0304 -12274.5855 -47.6975 455551.6138 -0.3939 -1.1380 SMD 2854300 -24.1494 -4.26595 -23.4779 0 -0 21.737 PRESSURE: 2854300 -12206 227.758 165.256 227.758 -11987.2 373.642 168.364 383.348 -13759.4 GPRESSURE: 2854300 417.8 -22.7091 174.059 55.1968 220.62 142.983 96.6317 221.787 -1314.34 PRESSAVG: 2854300 711.339 -54.2162 -27.206 -54.2162 479.25 188.078 -29.7463 194.741 -1197.54 GPRESSAVG: 2854300 717.588 -62.6501 -26.9799 -43.2875 473.522 180.82 -26.6313 193.482 -1186.5 ENERGY: 2854300 6487.5140 12148.8054 5029.4248 244.1869 -113290.4649 1107.9468 0.6077 0.0000 35201.4482 -53070.5312 308.4132 -88271.9794 -52884.4554 309.2337 -12650.8661 -225.3068 455897.8433 -2.3165 1.5353 SMD 2854400 -24.207 -4.40532 -23.269 0 -0 7.15608 PRESSURE: 2854400 -12236.7 141.281 138.392 141.281 -11609.7 528.352 140.872 529.13 -13081.1 GPRESSURE: 2854400 437.731 -30.3188 216.997 335.799 719.553 398.743 302.138 360.84 -1080.12 PRESSAVG: 2854400 678.073 69.7232 -49.4886 69.7232 513.223 358.016 -47.3697 362.182 -1070.8 GPRESSAVG: 2854400 687.242 79.7033 -43.2556 68.2933 517.115 351.903 -48.6166 353.168 -1083.9 ENERGY: 2854400 6457.0426 12287.2271 5062.6084 251.2979 -113662.5883 1265.2211 0.6093 0.0000 35193.8328 -53144.7491 308.3465 -88338.5819 -52959.9730 308.8644 -12309.1922 25.7210 454828.2429 40.1657 40.1507 SMD 2854500 -24.3706 -4.64142 -23.3693 0 -0 14.0582 PRESSURE: 2854500 -11776.6 68.8147 -167.763 68.8147 -12101.8 516.735 -162.92 516.236 -13286.7 GPRESSURE: 2854500 745.868 -210.935 -151.269 -13.6101 191.487 415.74 -99.5455 381.743 -1188.61 PRESSAVG: 2854500 675.173 41.2821 65.9034 41.2821 550.518 294.394 68.1534 296.539 -1228.36 GPRESSAVG: 2854500 652.089 37.799 65.5223 33.9199 553.043 298.004 69.2049 307.34 -1218.16 ENERGY: 2854500 6392.1563 12327.3145 5014.2864 247.4021 -113372.9255 1068.8665 1.7082 0.0000 35127.7106 -53193.4810 307.7672 -88321.1916 -53009.0517 309.1333 -12388.3644 -83.7507 455071.6744 -0.8907 -4.3441 SMD 2854600 -24.2073 -4.85973 -23.6715 0 -0 34.9837 PRESSURE: 2854600 -11761.7 -8.77852 231.373 -8.77852 -12219.4 579.392 239.82 579.185 -13429.4 GPRESSURE: 2854600 620.533 -101.166 107.373 -240.633 173.268 309.821 210.711 284.57 -1329.81 PRESSAVG: 2854600 702.294 -95.6085 126.833 -95.6085 475.62 324.939 135.272 326.933 -1220.9 GPRESSAVG: 2854600 701.596 -100.568 116.192 -96.5728 473.833 334.048 133.339 325.735 -1218.69 ENERGY: 2854600 6498.0316 12278.9590 4968.0133 238.3486 -113388.0561 1148.7447 1.1518 0.0000 34954.9189 -53299.8883 306.2533 -88254.8071 -53120.7718 307.7837 -12470.1938 -178.6683 455363.3415 -14.3285 -14.4218 SMD 2854700 -24.2397 -4.75962 -23.0838 0 0 -5.9187 PRESSURE: 2854700 -11637.7 -115.438 -180.643 -115.438 -11671.8 247.791 -169.908 237.771 -12876.2 GPRESSURE: 2854700 502.503 -64.1876 -132.944 -170.762 573.1 166.034 -98.6761 379.67 -946.278 PRESSAVG: 2854700 656.908 -62.2606 -95.5092 -62.2606 448.794 322.109 -85.6153 315.14 -1108.89 GPRESSAVG: 2854700 663.023 -44.7058 -99.5392 -73.4898 446.562 319.746 -77.4145 309.957 -1114.37 ENERGY: 2854700 6358.5510 12129.9888 4948.5725 243.8753 -113597.8669 1235.9477 1.6862 0.0000 35309.3338 -53369.9116 309.3584 -88679.2454 -53182.1649 308.0938 -12061.8851 43.1083 454097.1087 -1.0635 -1.5948 SMD 2854800 -24.0934 -4.34997 -22.7858 0 0 -26.6953 PRESSURE: 2854800 -11722.5 241.822 2.6638 241.822 -11248.5 590.854 24.0757 580.275 -13330.6 GPRESSURE: 2854800 486.606 221.908 53.571 122.515 746.693 421.195 -54.1778 221.659 -1292.02 PRESSAVG: 2854800 773.846 -52.9163 -40.9871 -52.9163 585.763 227.496 -22.0799 217.456 -1219.85 GPRESSAVG: 2854800 783.713 -49.7017 -36.7095 -41.1727 589.886 218.316 -25.567 224.464 -1225.09 ENERGY: 2854800 6244.5956 12275.8744 5005.3598 255.9078 -113683.9552 1145.1200 2.2394 0.0000 35416.8279 -53338.0304 310.3002 -88754.8583 -53153.0259 309.1999 -12100.5628 -19.5724 453586.6544 46.5857 49.5018 SMD 2854900 -23.8854 -3.82707 -23.2107 0 -0 2.75634 PRESSURE: 2854900 -11700.7 73.4895 4.28627 73.4895 -11245.8 272.106 29.5006 271.947 -13388.5 GPRESSURE: 2854900 589.356 20.9377 -74.0644 -104.344 736.318 393.271 -22.8857 268.906 -1181.17 PRESSAVG: 2854900 571.583 -41.0453 16.7294 -41.0453 559.882 263.861 39.7677 261.673 -1154.84 GPRESSAVG: 2854900 569.708 -46.5034 22.8089 -45.918 553.712 269.978 39.5709 255.849 -1152.33 ENERGY: 2854900 6332.2965 12257.4778 4989.5945 252.6906 -113416.9867 1067.9894 1.7952 0.0000 35091.6655 -53423.4772 307.4513 -88515.1426 -53239.9051 308.2411 -12111.6776 48.1672 454630.9504 -7.7929 -9.6372 SMD 2855000 -23.9381 -3.62771 -23.084 0 0 -6.11316 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2855000 -11038 33.8903 -441.989 33.8903 -11032.7 365.718 -425.263 369.044 -13513.2 GPRESSURE: 2855000 1229.45 -10.798 -175.638 180.646 1093.55 299.401 -55.8496 438.539 -1057.66 PRESSAVG: 2855000 724.808 5.35542 -122.009 5.35542 600.877 253.832 -98.3533 256.57 -1340.83 GPRESSAVG: 2855000 720.166 4.50721 -119.587 16.173 603.154 253.623 -96.3453 255.804 -1340.28 TIMING: 2855000 CPU: 66416.4, 0.0234373/step Wall: 66416.4, 0.0234373/step, 20.4751 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2855000 6371.5904 12160.2482 4966.9570 239.1002 -113864.8734 1450.1069 0.6725 0.0000 35187.4400 -53488.7581 308.2905 -88676.1981 -53307.7275 307.6271 -11861.2821 421.7813 455227.5985 -5.0465 -5.6547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2855000 WRITING COORDINATES TO DCD FILE AT STEP 2855000 WRITING COORDINATES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART VELOCITIES SMD 2855100 -24.2232 -3.42461 -22.9941 0 0 -12.4324 PRESSURE: 2855100 -11450.4 -133.444 -74.8718 -133.444 -11740.2 314.642 -71.4126 305.386 -13361.1 GPRESSURE: 2855100 796.955 37.4822 10.5533 -48.7478 458.871 155.319 23.3473 239.085 -1077.78 PRESSAVG: 2855100 719.945 47.3657 -38.5241 47.3657 643.07 258.222 -25.2907 255.225 -1388.81 GPRESSAVG: 2855100 718.386 48.7239 -39.0429 40.638 642.531 256.003 -27.4287 252.813 -1378.9 ENERGY: 2855100 6336.1549 12257.8641 4957.5737 248.9663 -113353.4959 1119.9275 0.5487 0.0000 34964.6887 -53467.7721 306.3389 -88432.4608 -53288.2185 307.6473 -12183.9056 59.3470 455815.2404 -8.5986 -5.9948 SMD 2855200 -24.4828 -3.58361 -22.9291 0 0 -17.0167 PRESSURE: 2855200 -11138.1 212.153 148.387 212.153 -11218.7 198.533 143.462 189.943 -13101.3 GPRESSURE: 2855200 1416.59 264.97 90.5076 395.699 927.635 267.11 -309.509 109.004 -710.72 PRESSAVG: 2855200 702.872 45.9779 -68.167 45.9779 633.141 126.251 -67.7732 119.539 -1285.82 GPRESSAVG: 2855200 709.504 43.2351 -77.2665 46.848 627.298 127.398 -73.9247 114.587 -1287.29 ENERGY: 2855200 6304.8511 12215.8146 4922.2477 237.7681 -113593.1995 1321.5068 0.2936 0.0000 35102.2069 -53488.5108 307.5437 -88590.7177 -53305.3854 308.3301 -11819.3686 544.5032 454428.4386 16.7307 16.5050 SMD 2855300 -24.6991 -4.0476 -23.1914 0 -0 1.13825 PRESSURE: 2855300 -12096.6 129.413 -239.361 129.413 -12040.5 475.592 -241.643 473.647 -14223.4 GPRESSURE: 2855300 -24.1798 128.88 -226.406 72.5436 -26.2696 199.501 -279.755 327.176 -1932.72 PRESSAVG: 2855300 774.923 56.8517 43.3341 56.8517 579.82 151.537 39.7875 148.579 -1372.34 GPRESSAVG: 2855300 772.223 47.0477 40.4083 67.5221 581.465 154.284 37.6823 158.061 -1378.69 ENERGY: 2855300 6362.4228 12314.5772 4932.2993 240.5626 -113203.0490 804.7748 0.3606 0.0000 35086.4000 -53461.6517 307.4052 -88548.0517 -53269.3889 307.5937 -12786.8535 -661.0550 455905.6286 -5.8642 -8.3348 SMD 2855400 -24.7672 -4.30424 -23.3158 0 -0 9.7155 PRESSURE: 2855400 -11168.3 186.315 -165.011 186.315 -11287.1 343.778 -170.889 334.891 -13257.2 GPRESSURE: 2855400 1218.7 92.8458 -197.046 118.838 883.642 172.076 -257.113 191.075 -922.139 PRESSAVG: 2855400 726.803 30.9871 -111.828 30.9871 583.232 167.244 -113.507 159.716 -1274.58 GPRESSAVG: 2855400 730.008 26.4074 -99.4746 24.0302 584.153 168.399 -110.255 157.927 -1278.9 ENERGY: 2855400 6353.9030 12323.3470 4954.0067 235.1428 -113765.1497 1354.4611 0.8119 0.0000 35187.0733 -53356.4039 308.2873 -88543.4772 -53172.0077 308.1817 -11904.2137 393.4009 454454.1750 11.8179 11.7535 SMD 2855500 -24.3627 -4.64004 -23.1396 0 0 -2.59773 PRESSURE: 2855500 -11866.9 392.775 -239.469 392.775 -11836.9 516.874 -233.935 522.495 -13250.5 GPRESSURE: 2855500 343.023 370.202 -277.093 243.289 213.668 188.096 -383.574 477.294 -1289.82 PRESSAVG: 2855500 690.242 47.6136 -64.2809 47.6136 542.029 197.66 -62.9286 197.932 -1265.44 GPRESSAVG: 2855500 688.554 54.3623 -66.0484 35.7057 543.235 191.751 -74.9839 201.179 -1265.71 ENERGY: 2855500 6417.6349 12271.9526 4956.7676 241.6508 -113421.1316 1188.8495 0.9604 0.0000 35019.8756 -53323.4403 306.8224 -88343.3159 -53140.6507 307.5659 -12318.1016 -244.3760 455444.6323 -11.0579 -11.3072 SMD 2855600 -24.3825 -4.52948 -22.5399 0 0 -44.3344 PRESSURE: 2855600 -11622.8 41.045 -17.1159 41.045 -11441.8 39.2285 -29.2408 44.0446 -13872.1 GPRESSURE: 2855600 580.494 -177.97 -181.3 -231.421 538.19 6.91411 -148.143 117.75 -1677.55 PRESSAVG: 2855600 724.609 -111.834 26.0092 -111.834 525.212 159.92 23.9333 166.635 -1165.96 GPRESSAVG: 2855600 721.845 -116.647 15.2689 -102.721 527.188 171.673 31.1269 164.062 -1163.4 ENERGY: 2855600 6487.5813 12296.3015 4999.9166 242.5711 -113687.7564 1206.5562 0.5861 0.0000 35169.0644 -53285.1791 308.1295 -88454.2435 -53105.7663 308.4581 -12312.2225 -186.2887 454861.3969 27.9541 28.5436 SMD 2855700 -24.5028 -4.53682 -22.8946 0 0 -19.758 PRESSURE: 2855700 -11004.8 -132.595 -138.345 -132.595 -11772.2 219.588 -148.043 233.401 -13485.8 GPRESSURE: 2855700 1354.66 -312.312 -171.364 -409.746 426.959 205.275 -159.103 432.219 -1226.73 PRESSAVG: 2855700 708.514 -40.9619 22.1623 -40.9619 472.809 79.7566 13.9454 88.2714 -1237.95 GPRESSAVG: 2855700 714.593 -33.0298 26.125 -47.0171 469.782 73.3258 23.4556 89.1649 -1234.17 ENERGY: 2855700 6402.0035 12318.8162 5037.9980 257.2654 -113514.1978 1269.3158 0.9454 0.0000 34872.8716 -53354.9820 305.5344 -88227.8536 -53170.4623 308.3832 -12087.6194 184.9628 455662.3023 -18.8760 -16.5972 SMD 2855800 -24.1109 -4.46709 -23.5281 0 -0 24.1856 PRESSURE: 2855800 -11405.8 402.441 -113.44 402.441 -11515.7 111.721 -114.855 120.478 -12929.7 GPRESSURE: 2855800 670.247 291.943 27.7899 76.5918 581.757 -14.2376 -192.483 86.881 -1121.01 PRESSAVG: 2855800 660.224 -133.587 -39.4672 -133.587 513.676 150.212 -45.6145 161.332 -1233.81 GPRESSAVG: 2855800 654.671 -130.852 -33.9836 -136.167 516.094 144.904 -49.8629 166.008 -1237.78 ENERGY: 2855800 6314.5285 12289.0985 4964.3083 262.6198 -113475.9959 1127.4214 0.7550 0.0000 35164.3461 -53352.9184 308.0881 -88517.2645 -53169.3398 308.3198 -11950.3963 43.6651 455542.9770 -19.9694 -22.3374 SMD 2855900 -24.3413 -3.99028 -23.0275 0 0 -10.6652 PRESSURE: 2855900 -11664.4 167.961 -174.571 167.961 -11662.9 157.831 -165.209 160.042 -13503.9 GPRESSURE: 2855900 609.95 -93.694 -25.0809 3.94333 481.306 232.887 -5.78292 142.951 -1451.7 PRESSAVG: 2855900 642.894 69.5824 -48.3757 69.5824 509.138 132.863 -43.4713 137.358 -1233.36 GPRESSAVG: 2855900 631.99 65.1859 -46.9579 72.2641 517.424 135.17 -33.48 134.514 -1225.67 ENERGY: 2855900 6267.2074 12192.2935 4988.6660 243.5561 -113307.5319 900.5334 0.5917 0.0000 35279.5593 -53435.1244 309.0976 -88714.6838 -53244.7889 307.8488 -12277.0874 -120.1480 455305.5096 -27.1085 -25.4184 SMD 2856000 -24.0416 -4.03772 -22.3376 0 0 -58.6647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2856000 -11305.7 -4.3071 2.50958 -4.3071 -11474.1 281.093 12.3051 284.035 -13331.7 GPRESSURE: 2856000 1029.69 -84.467 -203.824 -177.718 919.108 49.6925 -126.858 133.545 -1089.56 PRESSAVG: 2856000 671.802 -0.179206 -7.0226 -0.179206 613.328 132.647 0.458644 135.543 -1187.81 GPRESSAVG: 2856000 682.82 7.22298 -18.88 3.41513 606.113 128.49 1.83852 139.296 -1192.75 TIMING: 2856000 CPU: 66439.7, 0.0233029/step Wall: 66439.7, 0.0233029/step, 20.3512 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2856000 6376.2107 12250.7387 4965.5644 261.6572 -113439.2607 1015.2691 0.2599 0.0000 35146.0429 -53423.5178 307.9278 -88569.5607 -53236.5284 307.9157 -12037.1705 286.4129 454958.4363 32.4389 32.0609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2856000 WRITING COORDINATES TO DCD FILE AT STEP 2856000 WRITING COORDINATES TO RESTART FILE AT STEP 2856000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2856000 FINISHED WRITING RESTART VELOCITIES SMD 2856100 -24.2028 -4.02163 -22.2664 0 0 -63.6873 PRESSURE: 2856100 -11340.6 221.021 99.8999 221.021 -11572.9 -109.821 105.598 -111.763 -12953.7 GPRESSURE: 2856100 769.22 -49.5288 116.355 -8.68134 748.006 23.5196 26.3369 -171.372 -882.918 PRESSAVG: 2856100 604.104 -36.7459 9.22075 -36.7459 539.297 49.3417 19.3805 52.2955 -1192.01 GPRESSAVG: 2856100 598.252 -40.1631 16.1408 -28.18 535.667 56.637 -10.3758 49.8367 -1187.13 ENERGY: 2856100 6387.9835 12153.3843 4983.0779 250.3560 -113420.9565 1277.2015 0.4891 0.0000 35078.7514 -53289.7129 307.3382 -88368.4643 -53106.4713 308.2585 -11955.7466 211.4362 454927.7747 -16.2021 -17.7359 SMD 2856200 -24.5713 -4.09033 -22.6315 0 0 -38.3879 PRESSURE: 2856200 -11285.2 452 -126.892 452 -12103.1 233.204 -116.525 226.004 -13984.6 GPRESSURE: 2856200 542.654 111.615 -52.0902 238.027 233.668 248.849 -99.292 100.79 -1840.68 PRESSAVG: 2856200 737.332 85.271 19.3724 85.271 559.459 36.1014 28.329 31.6018 -1259.16 GPRESSAVG: 2856200 744.495 89.8675 12.4755 67.6624 557.829 45.1387 58.1875 23.2892 -1261.42 ENERGY: 2856200 6490.7405 12215.6626 4975.7455 249.8361 -113033.7648 721.6504 0.8686 0.0000 35139.4945 -53239.7665 307.8704 -88379.2610 -53051.1556 308.4262 -12457.6138 -354.7869 455737.3661 12.5448 13.6343 LDB: ============= START OF LOAD BALANCING ============== 66488.8 LDB: ============== END OF LOAD BALANCING =============== 66488.8 SMD 2856300 -24.285 -4.2039 -23.1864 0 -0 0.0978537 PRESSURE: 2856300 -11477 -349.458 15.1122 -349.458 -11617.4 -299.096 11.8755 -305.596 -13632.2 GPRESSURE: 2856300 649.403 -293.606 -43.0695 -214.426 672.085 -25.3037 -69.8945 -58.5808 -1450.26 PRESSAVG: 2856300 700.918 75.1166 94.5756 75.1166 575.489 180.268 97.7061 172.358 -1246.12 GPRESSAVG: 2856300 701.374 68.737 95.7065 84.0291 575.374 167.491 97.4058 180.15 -1242.72 ENERGY: 2856300 6358.0275 12438.4761 5017.7691 249.7697 -113206.2022 940.2276 0.2816 0.0000 35078.5041 -53123.1465 307.3360 -88201.6506 -52943.8714 308.7770 -12242.1736 -42.9239 454095.5578 10.0948 11.3422 LDB: ============= START OF LOAD BALANCING ============== 66491.2 LDB: TIME 66491.2 LOAD: AVG 1.54696 MAX 1.58234 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26591 LDB: TIME 66491.2 LOAD: AVG 1.54696 MAX 1.58234 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26591 LDB: ============== END OF LOAD BALANCING =============== 66491.2 SMD 2856400 -23.8727 -4.21483 -23.472 0 -0 19.8691 PRESSURE: 2856400 -11568.2 -79.1708 190.509 -79.1708 -11195.3 3.34427 185.124 3.82126 -13302.3 GPRESSURE: 2856400 595.645 8.78774 76.8776 150.364 889.731 181.85 204.948 104.62 -1067.37 PRESSAVG: 2856400 664.608 53.1305 19.3412 53.1305 605.801 81.6407 14.9447 78.3563 -1395.14 GPRESSAVG: 2856400 661.903 49.7735 15.8805 71.8052 610.463 87.6314 -3.03419 82.1388 -1407.86 ENERGY: 2856400 6427.7451 12315.7374 4985.9557 238.6766 -113573.4095 1076.7224 0.4711 0.0000 35313.7802 -53214.3209 309.3974 -88528.1012 -53026.3557 309.1667 -12021.9673 139.3343 453744.2621 -41.5771 -45.1643 SMD 2856500 -23.7526 -4.15478 -23.1652 0 0 -1.51803 PRESSURE: 2856500 -11220.6 -14.3956 -10.5973 -14.3956 -11427.5 -9.93235 -4.60245 -5.10726 -13395 GPRESSURE: 2856500 991.828 160.624 110.023 36.0665 636.093 75.2375 75.1939 -59.0428 -1072.33 PRESSAVG: 2856500 686.497 57.9831 242.56 57.9831 660.72 90.2946 244.761 93.1065 -1257.16 GPRESSAVG: 2856500 684.38 65.0226 248.516 37.6504 652.248 84.7752 244.085 87.4796 -1247.32 ENERGY: 2856500 6404.3463 12259.3092 5023.7421 243.6415 -113406.8397 1095.0221 0.9529 0.0000 35240.5623 -53139.2633 308.7559 -88379.8256 -52953.2922 309.3333 -12014.3708 185.1981 455030.3837 30.0178 29.7701 SMD 2856600 -23.6933 -4.45949 -23.2257 0 -0 2.61759 PRESSURE: 2856600 -11497.4 254.03 87.2785 254.03 -11437.9 -119.047 108.98 -114.873 -12771.8 GPRESSURE: 2856600 795.676 235.286 94.8177 231.03 798.02 118.202 121.018 110.561 -818.721 PRESSAVG: 2856600 685.82 115.433 83.62 115.433 426.879 139.321 98.0503 145.217 -1157.07 GPRESSAVG: 2856600 689.797 114.927 84.8438 109.41 429.913 147.816 111.613 141.349 -1156.03 ENERGY: 2856600 6346.3150 12379.1432 5011.4819 231.0636 -113601.2507 1244.2371 1.6629 0.0000 35175.8697 -53211.4773 308.1891 -88387.3470 -53028.0515 308.8236 -11902.3463 258.3249 454922.9193 -14.7917 -12.1074 SMD 2856700 -23.5825 -4.17713 -23.2076 0 -0 1.29565 PRESSURE: 2856700 -11660.4 -87.6674 6.18544 -87.6674 -11400 271.806 28.4506 261.021 -12944.5 GPRESSURE: 2856700 709.491 -179.103 245.664 -264.538 662.992 285.956 -10.2706 157.568 -1196.41 PRESSAVG: 2856700 589.18 76.1873 65.9544 76.1873 524.931 170.577 87.4176 165.823 -1138.75 GPRESSAVG: 2856700 587.731 69.0556 64.1141 83.8718 530.121 170.617 75.9347 176.327 -1143.09 ENERGY: 2856700 6410.3418 12279.5349 4949.7700 274.3814 -113398.7067 1156.1010 1.8407 0.0000 35040.8933 -53285.8437 307.0065 -88326.7370 -53103.8796 308.2958 -12001.6310 58.6904 454476.8543 -8.2127 -8.4138 SMD 2856800 -23.5512 -3.88385 -22.8458 0 0 -23.9175 PRESSURE: 2856800 -12051.7 -20.6296 220.88 -20.6296 -11347.4 -57.5885 239.471 -67.4769 -13203.1 GPRESSURE: 2856800 782.502 -204.502 52.3633 -140.24 724.661 -62.4408 -7.29805 -196.057 -1110.03 PRESSAVG: 2856800 553.395 48.1094 24.2559 48.1094 466.702 35.4105 42.275 23.7862 -1099.21 GPRESSAVG: 2856800 554.119 43.4449 29.5926 41.0017 472.06 24.6323 34.2346 17.5658 -1097.24 ENERGY: 2856800 6353.0886 12300.4721 4925.9254 255.8075 -113449.3021 1196.4278 1.0240 0.0000 35157.4536 -53259.1033 308.0277 -88416.5568 -53069.4700 308.5846 -12200.7133 132.3782 454529.3995 -26.3724 -23.6864 SMD 2856900 -23.5719 -3.96971 -22.3192 0 0 -60.5685 PRESSURE: 2856900 -12360.3 358.231 120.189 358.231 -12074.7 -305.363 139.236 -324.3 -13740.4 GPRESSURE: 2856900 338.928 61.0393 131.572 12.3189 98.4726 -144.317 83.5541 -165.341 -1600.28 PRESSAVG: 2856900 691.854 94.2118 56.3286 94.2118 568.209 119.611 75.1614 103.071 -1140.94 GPRESSAVG: 2856900 695.468 92.5087 56.1505 101.582 566.894 120.899 90.3847 108.435 -1138.61 ENERGY: 2856900 6407.5726 12222.8900 4947.4815 259.0034 -113598.3675 1289.8299 2.5467 0.0000 35272.1166 -53196.9267 309.0323 -88469.0433 -53007.5944 308.6197 -12725.1576 -387.6274 454694.1976 39.7059 41.2515 SMD 2857000 -23.8168 -4.26809 -22.4651 0 0 -50.5053 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2857000 -11670.3 195.834 3.87698 195.834 -11489.6 42.0901 28.5482 24.2592 -13366 GPRESSURE: 2857000 804.543 -174.887 -42.9629 -111.849 609.759 275.286 56.3514 80.7611 -1080.6 PRESSAVG: 2857000 470.425 34.8724 20.334 34.8724 563.254 111.437 44.127 94.7451 -1079.59 GPRESSAVG: 2857000 473.805 39.6823 24.6585 24.7046 554.105 116.493 31.575 87.5667 -1080.25 TIMING: 2857000 CPU: 66463.1, 0.0233828/step Wall: 66463.1, 0.0233828/step, 20.4145 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2857000 6314.0591 12269.3896 4995.0097 250.5097 -113496.1069 1337.6546 4.1704 0.0000 35126.8237 -53198.4903 307.7594 -88325.3139 -53008.8451 308.1126 -12175.2923 111.2340 455383.8201 -15.3022 -17.4452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2857000 WRITING COORDINATES TO DCD FILE AT STEP 2857000 WRITING COORDINATES TO RESTART FILE AT STEP 2857000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2857000 FINISHED WRITING RESTART VELOCITIES SMD 2857100 -24.1611 -4.77933 -22.9935 0 0 -13.8603 PRESSURE: 2857100 -11547.5 230.841 -181.613 230.841 -11648.5 362.698 -156.037 348.576 -12955.1 GPRESSURE: 2857100 640.568 39.6623 -182.293 4.8865 652.597 335.321 -101.215 220.632 -995.807 PRESSAVG: 2857100 642.234 60.9102 57.3216 60.9102 538.83 89.7949 79.4314 75.3766 -1204.05 GPRESSAVG: 2857100 639.115 66.0611 63.4247 69.7415 542.192 91.3565 79.0368 65.0006 -1206.57 ENERGY: 2857100 6418.9983 12271.6831 4967.4867 231.9657 -113579.3461 1421.9965 3.9689 0.0000 35202.8619 -53060.3849 308.4256 -88263.2469 -52874.5296 309.2698 -12050.3691 99.1195 455632.3067 -7.6620 -8.4197 SMD 2857200 -24.1247 -4.78159 -23.6326 0 -0 30.4715 PRESSURE: 2857200 -11530.9 211.346 45.8095 211.346 -11852.4 378.441 72.3832 361.037 -13263.7 GPRESSURE: 2857200 561.8 49.5247 55.964 -41.0679 262.751 411.184 95.4034 316.096 -1285.34 PRESSAVG: 2857200 703.025 -64.2089 20.6548 -64.2089 505.621 164.877 47.8658 148.574 -1178.99 GPRESSAVG: 2857200 696.697 -54.7732 12.913 -73.4828 509.015 157.448 56.6972 160.991 -1181.94 ENERGY: 2857200 6448.8945 12288.2549 4956.1506 261.1823 -113305.2416 1129.3395 2.8977 0.0000 35116.3593 -53102.1628 307.6677 -88218.5222 -52918.0300 309.0851 -12215.6818 -153.5949 455328.6799 9.8856 7.9236 SMD 2857300 -23.8386 -4.94165 -23.3854 0 -0 13.2287 PRESSURE: 2857300 -11227.4 12.9577 113.931 12.9577 -11705.1 1.55788 131.306 -11.4062 -13890.1 GPRESSURE: 2857300 655.704 79.3432 25.602 61.7471 532.196 -103.177 244.498 -77.3679 -1579.94 PRESSAVG: 2857300 710.162 33.9 90.5676 33.9 606.235 185.309 116.364 171.456 -1225.32 GPRESSAVG: 2857300 711.055 29.7952 85.5968 43.7962 599.169 184.617 120.619 173.558 -1214.8 ENERGY: 2857300 6424.4263 12277.8777 5001.0336 241.5755 -113299.5639 1056.6734 2.3381 0.0000 35229.4911 -53066.1483 308.6589 -88295.6394 -52879.8150 308.5084 -12274.2058 -130.6798 456208.9592 30.3600 31.8083 SMD 2857400 -23.51 -4.42122 -23.0139 0 0 -12.6499 PRESSURE: 2857400 -11276.3 -229.089 354.299 -229.089 -11647.7 243.543 361.786 225.4 -13343.2 GPRESSURE: 2857400 1034.91 -202.782 222.881 -65.0592 694.108 123.289 422.625 234.499 -1171.32 PRESSAVG: 2857400 664.801 -5.40779 51.2644 -5.40779 585.428 118.212 61.6122 101.256 -1257.95 GPRESSAVG: 2857400 672.226 -13.9693 55.8377 2.52164 595.29 122.758 58.2345 96.5521 -1262.63 ENERGY: 2857400 6391.8839 12259.2311 4970.5983 226.2583 -113531.0806 1293.8272 1.1226 0.0000 35321.4046 -53066.7545 309.4642 -88388.1591 -52877.8347 309.4523 -12089.0333 185.9023 454719.8371 -2.5738 1.6291 SMD 2857500 -23.5885 -3.69014 -23.0879 0 0 -7.57776 PRESSURE: 2857500 -11437.3 -72.7831 154.424 -72.7831 -11558.8 231.163 162.651 220.729 -13132.8 GPRESSURE: 2857500 951.423 -98.6477 93.242 51.4532 576.092 46.9258 166.796 -29.8501 -832.41 PRESSAVG: 2857500 689.983 30.221 39.8662 30.221 412.985 159.331 50.2142 143.827 -1188.13 GPRESSAVG: 2857500 687.515 28.0217 34.0537 27.3462 408.331 154.916 45.9011 147.817 -1191.34 ENERGY: 2857500 6376.9937 12210.3864 5037.3441 257.6637 -113378.0574 1251.2349 0.8300 0.0000 35322.0907 -52921.5138 309.4702 -88243.6046 -52736.3283 309.7709 -12042.9479 231.7018 455013.7729 -28.3871 -31.8301 SMD 2857600 -24.0985 -3.44542 -23.4273 0 -0 15.9317 PRESSURE: 2857600 -11861.7 -147.961 231.582 -147.961 -11846.3 0.724116 239.672 -12.0855 -13446.9 GPRESSURE: 2857600 563.494 89.8429 242.98 -5.80296 442.223 89.6482 267.492 1.29776 -920.927 PRESSAVG: 2857600 674.202 47.905 187.76 47.905 436.5 90.4709 198.861 79.8765 -1105.55 GPRESSAVG: 2857600 672.667 50.1612 195.85 40.9993 431.272 93.7447 209.237 74.4225 -1102.66 ENERGY: 2857600 6415.2330 12300.1538 4988.0399 250.5841 -113450.6418 1343.1574 1.0905 0.0000 35267.7880 -52884.5951 308.9944 -88152.3831 -52704.7824 310.5052 -12384.9765 28.2633 454689.4858 1.7166 0.4265 SMD 2857700 -24.5373 -3.64625 -23.7491 0 -0 38.2173 PRESSURE: 2857700 -11823.4 -164.084 318.842 -164.084 -11667.4 -223.745 326.271 -230.281 -13331.3 GPRESSURE: 2857700 418.269 234.244 96.6687 151.709 627.207 -128.308 74.0648 -99.0351 -1086.86 PRESSAVG: 2857700 658.649 30.8108 65.1972 30.8108 474.707 69.2771 72.7138 58.7141 -1117.92 GPRESSAVG: 2857700 650.422 38.8445 62.9267 32.0253 477.999 69.6539 78.9976 55.6404 -1120.02 ENERGY: 2857700 6385.9068 12357.7457 5033.3458 240.7625 -113716.6043 1257.7917 1.5236 0.0000 35565.4941 -52874.0342 311.6027 -88439.5282 -52685.0943 310.5054 -12274.0355 -13.7954 455008.5887 5.1449 2.8016 SMD 2857800 -24.5554 -3.74528 -23.2978 0 -0 6.79695 PRESSURE: 2857800 -12557 94.0204 251.695 94.0204 -11404.3 86.7067 267.348 89.8368 -13221.1 GPRESSURE: 2857800 114.331 128.017 326.803 30.5673 618.394 -6.21926 94.1077 165.263 -1266.4 PRESSAVG: 2857800 598.796 37.3159 75.8249 37.3159 513.46 44.4227 91.6833 40.26 -1068.5 GPRESSAVG: 2857800 604.205 27.1903 73.834 33.4578 518.703 50.3385 80.2222 47.987 -1078.01 ENERGY: 2857800 6334.1721 12318.1907 5044.8816 247.1517 -113109.6104 956.4755 1.7521 0.0000 35339.1504 -52867.8364 309.6197 -88206.9867 -52684.2776 310.0788 -12394.1353 -177.8903 455821.8958 14.5866 14.9656 SMD 2857900 -24.5042 -3.71264 -23.4913 0 -0 20.1718 PRESSURE: 2857900 -11847 44.9723 -145.995 44.9723 -11889.7 -85.5 -133.025 -80.55 -13317.3 GPRESSURE: 2857900 610.745 -3.3287 92.0074 60.1341 454.88 -0.887016 33.3804 -263.973 -1438.97 PRESSAVG: 2857900 596.629 50.2984 62.8771 50.2984 516.126 -12.5314 75.2938 -6.00578 -1122.12 GPRESSAVG: 2857900 602.643 58.7633 69.2932 57.764 509.119 -20.8168 78.2294 -11.9693 -1113.95 ENERGY: 2857900 6378.1818 12258.4639 4962.5797 264.9428 -113150.8296 980.1524 1.3102 0.0000 35487.9199 -52817.2789 310.9231 -88305.1988 -52631.9578 310.1005 -12351.3415 -124.4484 455567.2154 -3.1209 -0.7292 SMD 2858000 -24.4232 -3.52154 -23.6358 0 -0 30.143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2858000 -11134.3 -229.617 70.2942 -229.617 -11460.9 -194.503 68.5178 -176.233 -12758.3 GPRESSURE: 2858000 926.83 -319.741 203.001 -380.349 566.604 -179.016 49.7922 68.2942 -899.238 PRESSAVG: 2858000 655.16 -72.9657 63.9035 -72.9657 392.184 42.0641 66.5709 51.9486 -997.88 GPRESSAVG: 2858000 654.962 -80.3773 66.852 -75.7535 388.184 44.9036 69.2218 57.4606 -1003.07 TIMING: 2858000 CPU: 66486.5, 0.0233851/step Wall: 66486.5, 0.0233851/step, 20.41 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2858000 6361.4880 12294.6150 4974.2279 243.2022 -113443.4901 1254.7000 1.8260 0.0000 35347.8958 -52965.5352 309.6963 -88313.4310 -52781.3653 309.3053 -11784.5238 198.0653 455556.4549 16.4881 13.3593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2858000 WRITING COORDINATES TO DCD FILE AT STEP 2858000 WRITING COORDINATES TO RESTART FILE AT STEP 2858000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2858000 FINISHED WRITING RESTART VELOCITIES SMD 2858100 -24.2231 -3.6245 -23.7749 0 -0 39.7325 PRESSURE: 2858100 -11375.3 -134.621 15.6314 -134.621 -11706.9 69.9488 14.5765 95.6997 -13482 GPRESSURE: 2858100 656.585 -252.115 20.1533 -99.4693 263.933 -104.226 -17.172 15.3901 -1189.45 PRESSAVG: 2858100 585.707 -101.846 176.953 -101.846 412.883 -30.663 174.497 -9.77955 -1067.1 GPRESSAVG: 2858100 577.377 -96.9291 168.923 -103.861 419.457 -39.8488 168.809 1.18123 -1064.98 ENERGY: 2858100 6384.2893 12228.4239 5026.3413 253.9932 -113083.8941 995.8098 2.0072 0.0000 35235.1477 -52957.8817 308.7084 -88193.0294 -52773.0392 309.1104 -12188.0940 -89.6438 455667.3261 -22.8356 -22.7149 SMD 2858200 -24.3726 -3.81534 -23.5701 0 -0 25.435 PRESSURE: 2858200 -11804.8 95.2515 -164.041 95.2515 -11497.1 125.002 -160.672 151.213 -13503.4 GPRESSURE: 2858200 659.401 -3.54946 -18.2906 126.075 651.973 -3.92085 165.271 128.474 -1207.92 PRESSAVG: 2858200 547.564 -112.891 194.599 -112.891 506.685 14.9596 195.862 42.565 -1110.11 GPRESSAVG: 2858200 556.743 -108.071 191.871 -112.304 514.838 15.3404 200.794 34.3352 -1101.03 ENERGY: 2858200 6451.4973 12268.6005 5010.1861 254.2809 -113271.5708 1190.4056 2.3068 0.0000 35186.6577 -52907.6360 308.2836 -88094.2937 -52722.2772 309.1312 -12268.4474 34.4840 454914.3279 -18.6199 -9.8152 SMD 2858300 -24.5573 -3.63021 -23.1413 0 0 -4.42573 PRESSURE: 2858300 -11469.5 -123.996 14.8314 -123.996 -11880.9 39.5253 25.5027 58.3945 -13547.2 GPRESSURE: 2858300 433.029 -83.2338 133.398 -80.6942 329.817 86.221 86.7508 145.999 -1290.95 PRESSAVG: 2858300 620.47 -52.1315 46.481 -52.1315 464.072 13.3721 51.7687 34.8814 -1092.57 GPRESSAVG: 2858300 610.27 -58.6213 48.7016 -50.1948 461.191 24.4125 46.7487 23.9505 -1100.42 ENERGY: 2858300 6436.1624 12161.5282 5019.3074 253.6550 -113495.4764 1120.2250 2.1892 0.0000 35625.5084 -52876.9008 312.1285 -88502.4092 -52692.3382 310.6230 -12299.1776 -176.0364 455887.5391 -2.6763 -9.6527 SMD 2858400 -24.6602 -3.56967 -22.7912 0 0 -28.8199 PRESSURE: 2858400 -11626.8 -63.4187 225.399 -63.4187 -11704.3 -381.313 235.011 -371.477 -12797.5 GPRESSURE: 2858400 485.631 29.6247 89.2976 -8.08582 385.339 -160.384 75.9655 -226.993 -977.511 PRESSAVG: 2858400 556.009 -31.1828 99.122 -31.1828 581.286 83.4615 108.77 97.2371 -1081.08 GPRESSAVG: 2858400 560.004 -30.4906 99.1114 -25.381 571.715 74.7397 103.164 103.922 -1083.72 ENERGY: 2858400 6402.3805 12328.5343 5050.2934 244.3174 -113137.4085 1112.0908 1.3690 0.0000 35139.1818 -52859.2413 307.8677 -87998.4231 -52672.8487 310.6042 -12042.8742 -35.5137 455946.6796 18.7392 16.0007 SMD 2858500 -24.8847 -4.10433 -22.6591 0 0 -38.0706 PRESSURE: 2858500 -11719.3 26.0562 -178.488 26.0562 -11900.2 30.0375 -181.227 39.1446 -13246.3 GPRESSURE: 2858500 449.157 -71.5714 -235.641 193.845 87.8031 62.9635 -80.8177 145.49 -1312.24 PRESSAVG: 2858500 562.804 5.20533 -91.0646 5.20533 560.064 17.0359 -86.9692 26.7719 -1153.42 GPRESSAVG: 2858500 564.159 11.6735 -90.184 -5.03598 564.786 33.1264 -85.6322 25.736 -1146.43 ENERGY: 2858500 6348.2716 12317.0370 4985.8849 248.9670 -113165.4105 1064.2354 0.5505 0.0000 35354.9722 -52845.4918 309.7583 -88200.4640 -52662.7059 310.0011 -12288.5904 -258.4276 456347.4491 -10.1842 -5.8288 SMD 2858600 -24.7688 -3.9446 -22.7747 0 0 -30.1071 PRESSURE: 2858600 -11287.5 194.256 -216.327 194.256 -11694.8 34.4501 -217.849 40.7246 -13402.4 GPRESSURE: 2858600 718.358 88.3224 -295.566 138.831 624.949 7.86311 -310.979 17.344 -1224.79 PRESSAVG: 2858600 673.19 91.8086 13.8465 91.8086 595.455 105.55 12.6756 115.03 -1267.96 GPRESSAVG: 2858600 669.096 81.0907 8.22513 94.7301 599.667 96.5127 15.5775 124.728 -1272.12 ENERGY: 2858600 6455.9590 12237.8776 4997.7392 240.0273 -113802.0229 1604.6879 0.7856 0.0000 35429.9876 -52834.9588 310.4155 -88264.9464 -52651.5826 310.7873 -12128.2412 39.5044 455424.2333 0.2283 -1.1190 SMD 2858700 -24.2456 -3.58801 -23.2784 0 -0 4.82233 PRESSURE: 2858700 -11638.6 161.669 -334.864 161.669 -12299.6 60.2619 -335.209 60.0255 -14002.9 GPRESSURE: 2858700 432.054 189.729 -420.878 233.88 194.629 140.023 -331.022 66.105 -1587.64 PRESSAVG: 2858700 678.97 19.7628 -138.924 19.7628 528.058 99.9337 -142.02 101.456 -1227.08 GPRESSAVG: 2858700 684.522 22.018 -130.991 23.9793 532.466 114.396 -145.417 87.1446 -1229.7 ENERGY: 2858700 6514.6595 12143.0911 4974.0044 238.0595 -113227.5610 1167.2842 1.6736 0.0000 35290.4477 -52898.3411 309.1930 -88188.7888 -52708.0914 310.1058 -12647.0119 -320.3193 457415.9565 -6.6826 -4.2367 SMD 2858800 -23.5832 -3.3434 -23.4452 0 -0 16.3448 PRESSURE: 2858800 -11402 -283.578 32.5964 -283.578 -11444.5 170.303 35.755 179.437 -13292.3 GPRESSURE: 2858800 794.594 -53.4083 -91.9764 87.3811 720.201 79.0151 -69.3911 179.249 -1078.6 PRESSAVG: 2858800 696.951 -14.4361 -7.90211 -14.4361 510.627 130.316 -4.62596 135.523 -1233.1 GPRESSAVG: 2858800 699.073 -7.27549 -7.4381 -22.1984 509.424 119.511 -13.8596 143.143 -1231.34 ENERGY: 2858800 6426.1459 12236.7304 4995.9956 253.2844 -113709.2906 1530.8999 2.2203 0.0000 35305.0801 -52958.9340 309.3212 -88264.0141 -52771.7828 309.4193 -12046.2649 145.3993 455967.6257 -8.5058 -7.6129 SMD 2858900 -23.9865 -3.26686 -22.8438 0 0 -25.5102 PRESSURE: 2858900 -12336.4 96.3421 -108.979 96.3421 -11817.8 44.2054 -101.315 55.6954 -13657.1 GPRESSURE: 2858900 172.277 -75.6571 -107.273 -7.16645 594.312 10.3844 -22.1395 172.901 -1389.09 PRESSAVG: 2858900 560.714 -85.9062 -47.6194 -85.9062 614.769 15.5687 -42.5465 26.9066 -1137.86 GPRESSAVG: 2858900 561.588 -86.6449 -47.4895 -77.9204 604.591 7.30415 -25.8787 26.5573 -1135.16 ENERGY: 2858900 6424.7539 12189.0157 5006.2225 229.2750 -113425.0137 1250.9421 2.3830 0.0000 35308.1881 -53014.2335 309.3484 -88322.4216 -52824.8729 308.8372 -12603.7614 -207.4989 456744.1977 12.5422 10.3380 SMD 2859000 -24.0446 -3.68475 -22.6846 0 0 -36.6421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2859000 -11458.7 101.503 268.871 101.503 -10927.7 78.3573 284.751 86.3331 -12393.3 GPRESSURE: 2859000 1153.22 74.0478 284.99 27.1198 1102.46 172.605 67.6259 118.727 -342.612 PRESSAVG: 2859000 617.199 -54.6593 58.9786 -54.6593 560.721 175.361 69.7366 183.53 -1109.88 GPRESSAVG: 2859000 615.15 -59.429 66.6447 -62.8239 557.96 177.363 65.2586 188.796 -1111.1 TIMING: 2859000 CPU: 66509.8, 0.0232881/step Wall: 66509.8, 0.0232881/step, 20.3188 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2859000 6378.9568 12302.1535 5068.1940 242.7806 -113931.8548 1597.4463 2.2369 0.0000 35243.8085 -53096.2783 308.7843 -88340.0868 -52906.6866 309.0542 -11593.2449 637.6888 456198.5468 22.6807 20.6686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2859000 WRITING COORDINATES TO DCD FILE AT STEP 2859000 WRITING COORDINATES TO RESTART FILE AT STEP 2859000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2859000 FINISHED WRITING RESTART VELOCITIES SMD 2859100 -24.1868 -3.61733 -23.2907 0 -0 5.39911 PRESSURE: 2859100 -11488 79.2353 17.0422 79.2353 -10808.3 58.0641 35.6519 57.9883 -12994.9 GPRESSURE: 2859100 627.181 -74.854 -33.5928 240.406 788.985 86.4948 197.491 2.54778 -898.61 PRESSAVG: 2859100 614.926 -49.9109 135.058 -49.9109 443.34 256.967 151.79 262.637 -1022.75 GPRESSAVG: 2859100 619.262 -51.1249 121.966 -43.5399 443.832 255.794 161.588 251.166 -1024.79 ENERGY: 2859100 6437.2097 12230.7796 4990.4984 257.0541 -113405.1078 1377.2908 2.8476 0.0000 34937.7798 -53171.6478 306.1031 -88109.4276 -52985.6650 309.1900 -11763.7295 172.5183 456905.8502 11.8376 12.7666 SMD 2859200 -23.6612 -3.4328 -23.0328 0 0 -12.5879 PRESSURE: 2859200 -11191.1 -73.1039 114.306 -73.1039 -11323.5 69.874 133.118 73.5287 -12898.2 GPRESSURE: 2859200 1114.43 -210.797 181.04 -122.192 671.084 57.4723 72.2529 180.249 -946.73 PRESSAVG: 2859200 527.626 29.2424 98.8622 29.2424 510.882 184.11 118.013 182.309 -1110.09 GPRESSAVG: 2859200 523.523 41.7141 103.202 21.8204 514.242 185.158 110.191 190.364 -1113.36 ENERGY: 2859200 6305.4159 12323.8425 4975.0022 235.1554 -113611.4487 1517.9118 2.1144 0.0000 35107.2130 -53144.7935 307.5876 -88252.0065 -52956.5743 308.1889 -11804.2749 279.5940 457399.1380 -23.8625 -25.1991 SMD 2859300 -23.4439 -3.38935 -22.821 0 0 -27.3721 PRESSURE: 2859300 -12285.5 -83.1661 -142.737 -83.1661 -11986.9 165.215 -133.5 162.49 -12888.3 GPRESSURE: 2859300 145.598 -64.4217 -46.5559 18.5679 207.676 -27.5615 38.7145 -8.04757 -1130.59 PRESSAVG: 2859300 705.236 -4.7862 48.4019 -4.7862 415.203 170.9 64.908 172.354 -1036.39 GPRESSAVG: 2859300 706.506 -16.2611 43.3213 1.35276 425.734 178.642 60.9921 158.294 -1037.69 ENERGY: 2859300 6281.4737 12310.8356 4944.4013 236.1045 -113854.4262 1487.2426 1.5503 0.0000 35432.9625 -53159.8558 310.4416 -88592.8183 -52967.0956 309.3649 -12386.8734 -259.1056 458191.9730 28.0162 31.5179 SMD 2859400 -24.1758 -4.08062 -23.014 0 0 -14.0375 PRESSURE: 2859400 -11933.8 -18.5709 -364.634 -18.5709 -11927.3 52.3727 -350.154 53.0587 -12367.8 GPRESSURE: 2859400 514.166 61.0321 -274.561 26.6941 206.123 -156.487 -179.158 22.5736 -646.162 PRESSAVG: 2859400 584.511 -37.2274 55.5243 -37.2274 421.927 111.448 62.6864 113.465 -1046.82 GPRESSAVG: 2859400 587.401 -35.0779 69.0391 -37.6633 415.489 100.599 65.1798 126.905 -1050.95 ENERGY: 2859400 6388.9285 12204.1163 4959.2672 258.2317 -113537.4676 1508.5725 2.1766 0.0000 35054.6465 -53161.5283 307.1270 -88216.1748 -52978.3742 308.6069 -12076.2905 24.7090 457810.0509 -13.4600 -16.0214 SMD 2859500 -24.2769 -5.03825 -23.1 0 0 -8.12726 PRESSURE: 2859500 -12054 -75.8737 -146.794 -75.8737 -11625.5 173.391 -144.12 171.757 -12951.6 GPRESSURE: 2859500 427.803 -163.977 37.1514 -144.333 500.896 91.1725 100.09 125.307 -794.989 PRESSAVG: 2859500 607.319 9.75005 19.0736 9.75005 345.416 201.945 30.132 201.772 -1003.46 GPRESSAVG: 2859500 610.293 5.38554 9.95066 5.39913 346.327 216.417 40.513 191.012 -999.452 ENERGY: 2859500 6417.8418 12300.8975 4964.6770 243.2143 -113443.2592 1332.9383 2.0731 0.0000 35178.2277 -53003.3894 308.2098 -88181.6172 -52817.9782 308.4472 -12210.3741 44.5702 457523.3675 -16.9073 -14.2771 SMD 2859600 -24.4867 -5.33763 -23.0576 0 0 -11.1464 PRESSURE: 2859600 -11999.3 -421.405 -384.691 -421.405 -11439.7 506.468 -381.733 498.713 -13135.4 GPRESSURE: 2859600 791.017 -175.447 -104.104 -156.312 505.463 316.367 -156.059 331.744 -1043.39 PRESSAVG: 2859600 527.572 -6.85581 30.9691 -6.85581 413.453 111.156 35.5818 106.099 -1019.65 GPRESSAVG: 2859600 524.127 -2.82841 31.6453 -4.95909 413.946 97.3758 38.6863 125.172 -1008.23 ENERGY: 2859600 6463.2320 12296.4014 5004.7701 258.8630 -113687.5396 1479.5237 2.2544 0.0000 35181.5667 -53000.9283 308.2390 -88182.4950 -52817.5130 309.4843 -12191.4744 84.3639 455951.4665 -26.2087 -23.3862 SMD 2859700 -24.3382 -5.03674 -22.8608 0 0 -24.89 PRESSURE: 2859700 -11151.7 -73.3126 -68.9925 -73.3126 -11635.3 539.206 -56.9362 534.241 -12952 GPRESSURE: 2859700 997.296 141.38 175.997 -31.9082 751.454 548.619 203.462 395.196 -1042.69 PRESSAVG: 2859700 657.589 -24.3105 -13.2184 -24.3105 402.441 172.903 -5.45833 168.203 -1035.1 GPRESSAVG: 2859700 653.734 -32.4762 -16.7532 -19.1333 409.938 178.958 -12.9628 158.927 -1046.23 ENERGY: 2859700 6321.5676 12353.7888 5028.7628 259.4648 -113061.7825 1080.0792 4.4410 0.0000 35030.6906 -52982.9878 306.9171 -88013.6784 -52803.0280 308.6382 -11912.9965 235.3548 457259.1606 8.3097 5.8124 SMD 2859800 -24.0266 -4.93294 -22.7632 0 0 -31.7402 PRESSURE: 2859800 -12003.8 -317.611 -322.47 -317.611 -12010.4 404.931 -317.406 391.021 -13510.3 GPRESSURE: 2859800 277.28 -166.305 11.685 -258.4 378.973 166.61 -34.8778 293.906 -1314.87 PRESSAVG: 2859800 541.901 -67.1733 14.5347 -67.1733 520.24 140.498 24.8708 130.372 -1009.47 GPRESSAVG: 2859800 544.027 -54.6749 25.8246 -85.398 509.724 143.422 18.1412 130.598 -1000.75 ENERGY: 2859800 6483.2013 12310.2971 5028.7431 237.3028 -113502.7729 1248.4000 5.0246 0.0000 35243.9384 -52945.8655 308.7855 -88189.8039 -52766.5055 309.2864 -12508.1655 -219.5385 455957.7192 17.5566 17.6672 SMD 2859900 -24.2237 -4.31004 -23.0478 0 0 -12.0357 PRESSURE: 2859900 -11549.2 -212.37 55.1178 -212.37 -11602.1 249.795 47.3446 235.238 -12603.8 GPRESSURE: 2859900 710.65 -21.5594 280.024 -62.8046 700.931 106.718 179.907 248.545 -838.978 PRESSAVG: 2859900 712.237 -52.432 26.0512 -52.432 338.362 112.817 23.0742 99.5691 -1076 GPRESSAVG: 2859900 703.353 -48.5205 17.1975 -38.014 342.706 110.568 35.252 99.3826 -1076.3 ENERGY: 2859900 6462.4858 12397.3342 4977.1907 266.6794 -113512.1855 1342.7039 3.3338 0.0000 35120.0054 -52942.4522 307.6996 -88062.4576 -52764.2982 309.4712 -11918.3679 190.8679 455569.7586 -8.4654 -10.0812 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2860000 -23.9435 -4.12505 -23.216 0 0 -0.416702 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2860000 -11207.8 -112.398 -109.314 -112.398 -11863.8 277.392 -124.823 263.337 -12286.8 GPRESSURE: 2860000 1210.79 -11.3274 -14.1141 4.06464 583.41 328.372 -14.2139 196.353 -401.262 PRESSAVG: 2860000 680.27 32.6018 115.686 32.6018 411.21 202.809 104.541 187.741 -1067.59 GPRESSAVG: 2860000 687.116 23.0813 115.738 37.0954 405.835 209 96.1788 176.456 -1071.91 TIMING: 2860000 CPU: 66533.2, 0.0234588/step Wall: 66533.2, 0.0234588/step, 20.4613 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860000 6358.1235 12351.1414 5003.4129 229.0569 -113440.0019 1354.2574 3.0066 0.0000 35265.0914 -52875.9118 308.9708 -88141.0032 -52683.8971 310.2686 -11786.1633 464.3134 455492.2133 7.9646 7.0136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2860000 WRITING COORDINATES TO DCD FILE AT STEP 2860000 WRITING COORDINATES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART VELOCITIES SMD 2860100 -24.2505 -3.59207 -23.7247 0 -0 34.8544 PRESSURE: 2860100 -11473.7 240.871 -72.8022 240.871 -12025.3 156.273 -83.7302 150.115 -13195.2 GPRESSURE: 2860100 940.513 98.6463 125.319 -27.6457 483.588 23.4374 107.65 271.647 -1054.66 PRESSAVG: 2860100 645.462 74.5021 33.3025 74.5021 375.732 122.888 22.0438 115.102 -1140.57 GPRESSAVG: 2860100 639.447 75.5851 29.7614 75.84 381.149 105.273 24.1248 120.971 -1134.77 ENERGY: 2860100 6389.7286 12307.5027 5011.9575 241.0934 -113684.8720 1438.6055 1.6207 0.0000 35447.5367 -52846.8267 310.5693 -88294.3635 -52657.6405 309.9976 -12231.4137 123.1470 455208.9229 -39.7910 -38.0584 SMD 2860200 -24.2363 -3.47027 -23.6284 0 -0 28.0972 PRESSURE: 2860200 -11931.6 -101.476 409.148 -101.476 -12482.6 264.832 386.683 260.618 -13743.1 GPRESSURE: 2860200 281.475 -90.541 238.223 69.6101 -127.13 284.341 172.071 155.331 -1604.88 PRESSAVG: 2860200 605.779 -41.4818 -7.4875 -41.4818 559.425 78.659 -21.8578 72.5184 -1134.36 GPRESSAVG: 2860200 611.908 -32.7536 3.57097 -46.4976 558.687 81.0176 -17.0053 69.3535 -1142.39 ENERGY: 2860200 6470.4419 12388.5220 5010.6121 238.6288 -113031.0075 882.1750 3.2638 0.0000 35181.5028 -52855.8610 308.2384 -88037.3638 -52669.3855 309.8367 -12719.1035 -483.5112 456213.1659 10.2801 9.4006 LDB: ============= START OF LOAD BALANCING ============== 66582.2 LDB: ============== END OF LOAD BALANCING =============== 66582.2 SMD 2860300 -23.8088 -3.30695 -23.7003 0 -0 33.0254 PRESSURE: 2860300 -11788.7 -49.1939 369.166 -49.1939 -11949.5 395.975 354.934 391.99 -13191.1 GPRESSURE: 2860300 389.419 189.748 79.4814 175.796 165.532 179.513 193.206 339.833 -970.432 PRESSAVG: 2860300 670.273 -10.3363 35.6524 -10.3363 461.044 185.56 22.0217 182.09 -1131.22 GPRESSAVG: 2860300 667.601 -14.4478 33.6741 -19.3226 460.916 185.762 9.69445 191.344 -1126.27 ENERGY: 2860300 6353.5120 12338.5560 5012.6010 248.0629 -113231.0472 1164.0382 3.3905 0.0000 35170.8830 -52940.0036 308.1454 -88110.8866 -52759.3280 309.1416 -12309.7576 -138.4937 455977.5587 0.0335 0.7488 LDB: ============= START OF LOAD BALANCING ============== 66584.6 LDB: TIME 66584.6 LOAD: AVG 1.54285 MAX 1.60023 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25953 LDB: TIME 66584.6 LOAD: AVG 1.54285 MAX 1.60023 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25953 LDB: ============== END OF LOAD BALANCING =============== 66584.6 SMD 2860400 -23.893 -3.2582 -23.8771 0 -0 45.2401 PRESSURE: 2860400 -11896.1 -204.179 20.2605 -204.179 -11099.7 -50.7642 10.626 -59.6466 -12921.8 GPRESSURE: 2860400 484.601 -61.5637 -25.936 -45.9914 749.319 -132.807 -29.162 -126.057 -891.609 PRESSAVG: 2860400 575.932 -7.77048 69.8719 -7.77048 432.147 163.066 57.5676 158.925 -1008.85 GPRESSAVG: 2860400 576.966 -11.4137 50.8477 -2.88603 434.954 172.171 63.7658 160.479 -1015.76 ENERGY: 2860400 6383.6918 12407.9380 5001.0464 235.3515 -113531.7962 1221.0709 2.8291 0.0000 35315.2542 -52964.6143 309.4103 -88279.8685 -52781.9920 309.2993 -11972.5325 114.1036 455500.2207 -0.2576 -1.2815 SMD 2860500 -23.9007 -3.40908 -23.7122 0 -0 33.7134 PRESSURE: 2860500 -11728 205.234 275.359 205.234 -11574.2 40.7932 264.059 32.7843 -12801.6 GPRESSURE: 2860500 646.799 115.755 150.087 -87.2311 361.307 -16.2271 191.061 10.0865 -945.698 PRESSAVG: 2860500 637.499 -16.7644 77.7735 -16.7644 464.655 50.2833 71.8568 42.2743 -1075.65 GPRESSAVG: 2860500 643.32 -22.4052 87.9719 -13.1398 464.278 43.1964 73.1426 39.7915 -1073.65 ENERGY: 2860500 6433.5677 12324.3185 5035.4776 259.0284 -113445.5769 1220.5534 2.4444 0.0000 35115.5650 -53054.6219 307.6607 -88170.1869 -52869.9954 309.5422 -12034.5803 20.8025 455321.4322 8.8362 11.3165 SMD 2860600 -23.8413 -3.60428 -23.677 0 -0 31.1988 PRESSURE: 2860600 -11991 -287.158 119.249 -287.158 -12167.6 127.142 117.013 126.11 -13729 GPRESSURE: 2860600 328.717 -237.664 180.245 -124.389 84.0363 105.061 74.6527 94.4379 -1777.83 PRESSAVG: 2860600 591.802 1.90321 23.5634 1.90321 521.526 109.117 16.6769 102.829 -1200.13 GPRESSAVG: 2860600 595.863 6.59534 28.1321 -3.28265 518.874 112.344 10.4643 107.167 -1198.7 ENERGY: 2860600 6480.2893 12213.9540 5080.2747 234.8215 -113753.2681 1382.2417 1.0732 0.0000 35256.7782 -53103.8355 308.8980 -88360.6137 -52917.1683 309.6914 -12629.1909 -455.0268 456164.6059 -28.9341 -27.9874 SMD 2860700 -23.6965 -3.71422 -23.7017 0 -0 32.8447 PRESSURE: 2860700 -12074.6 268.705 113.413 268.705 -12059.8 222.841 116.297 224.499 -13766.8 GPRESSURE: 2860700 67.7922 143.165 217.403 174.321 309.949 311.958 206.26 257.213 -1600.37 PRESSAVG: 2860700 629.449 -55.6895 122.596 -55.6895 418.711 58.9719 124.67 61.5319 -1073.64 GPRESSAVG: 2860700 621.55 -60.1832 116.084 -54.3388 427.054 61.4736 130.942 47.6504 -1078.3 ENERGY: 2860700 6371.8903 12265.7030 5060.7856 240.7171 -113443.9303 1232.9661 1.3105 0.0000 35230.3883 -53040.1695 308.6668 -88270.5578 -52854.8763 309.4000 -12633.7037 -407.5433 456609.3336 -8.4943 -9.8988 SMD 2860800 -23.5859 -3.70604 -23.6754 0 -0 30.9478 PRESSURE: 2860800 -11934.4 49.1916 121.434 49.1916 -11614.3 -291.493 132.642 -286.645 -13209.9 GPRESSURE: 2860800 615.454 154.839 202.336 -16.8925 720.07 -306.104 152.074 -120.2 -967.57 PRESSAVG: 2860800 627.747 12.2381 26.0119 12.2381 484.258 -43.6584 32.7792 -39.812 -1097.55 GPRESSAVG: 2860800 630.51 17.5961 40.8428 19.1398 480.338 -53.2274 33.8992 -25.7315 -1090.66 ENERGY: 2860800 6362.4811 12173.2925 5010.5384 245.7426 -113552.8517 1172.8047 1.6195 0.0000 35452.5041 -53133.8688 310.6128 -88586.3729 -52939.9284 308.8750 -12252.8749 122.6515 455546.9598 4.8171 6.7296 SMD 2860900 -23.5392 -3.47775 -23.4793 0 -0 17.2497 PRESSURE: 2860900 -11720.4 -146.11 -310.772 -146.11 -12280.7 341.995 -292.089 347.294 -13413.9 GPRESSURE: 2860900 702.859 -167.508 -391.48 -272.637 135.048 290.188 -334.413 259.951 -1234.17 PRESSAVG: 2860900 772.985 -20.9225 100.316 -20.9225 405.035 -20.5013 114.017 -14.0548 -1179.72 GPRESSAVG: 2860900 772.815 -19.3212 93.2135 -12.5643 395.769 -7.39089 104.838 -17.4893 -1180.11 ENERGY: 2860900 6283.3920 12283.0989 5019.6643 244.4361 -113788.6055 1499.2795 1.8313 0.0000 35174.1981 -53282.7052 308.1744 -88456.9034 -53094.1732 309.2640 -12471.6805 -132.0872 454343.1102 -0.5660 -3.8432 SMD 2861000 -23.7522 -3.57044 -23.5264 0 -0 20.4566 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2861000 -11164.4 86.4622 157.693 86.4622 -12048.9 373.305 171.266 371.785 -13139.9 GPRESSURE: 2861000 1299.85 -63.9199 386.447 -6.75946 261.173 430.238 282.821 172.85 -692.176 PRESSAVG: 2861000 770.83 11.6026 118.579 11.6026 359.487 30.4563 135.195 34.4348 -1109.71 GPRESSAVG: 2861000 761.661 8.35934 115.47 -2.13099 365.17 25.9401 147.674 29.957 -1111.19 TIMING: 2861000 CPU: 66556.4, 0.0232329/step Wall: 66556.4, 0.0232329/step, 20.2578 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2861000 6467.6681 12245.2229 5022.1968 244.6530 -113799.0988 1440.5393 2.6531 0.0000 35167.8662 -53208.2993 308.1190 -88376.1656 -53027.5939 308.9050 -12117.7549 289.6172 454803.4798 6.8676 5.2129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2861000 WRITING COORDINATES TO DCD FILE AT STEP 2861000 WRITING COORDINATES TO RESTART FILE AT STEP 2861000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2861000 FINISHED WRITING RESTART VELOCITIES SMD 2861100 -23.9163 -4.29327 -23.987 0 -0 52.3845 PRESSURE: 2861100 -11383.3 40.5108 -248.663 40.5108 -11629.3 126.451 -247.391 125.836 -13285.4 GPRESSURE: 2861100 644.519 77.3466 -1.13502 -61.1892 185.987 107.197 -81.9193 203.229 -1211.88 PRESSAVG: 2861100 787.608 22.9578 68.8509 22.9578 454.491 18.3476 75.5898 14.76 -1156.04 GPRESSAVG: 2861100 788.301 22.4886 73.5912 26.5055 456.171 16.4055 67.3845 20.4727 -1156.26 ENERGY: 2861100 6389.5162 12279.0793 5094.4229 246.0066 -113619.9971 1337.4228 2.2802 0.0000 35136.2935 -53134.9755 307.8424 -88271.2690 -52950.4865 309.2518 -12099.3481 -127.1242 455095.4734 28.6868 29.4027 SMD 2861200 -24.4647 -5.05129 -22.7655 0 0 -32.5541 PRESSURE: 2861200 -11234.8 -288.922 -13.694 -288.922 -11377.3 219.389 -7.17011 214.781 -12857.1 GPRESSURE: 2861200 696.107 -154.04 -7.13857 -111.26 668.551 178.46 48.2916 390.347 -874.971 PRESSAVG: 2861200 752.671 -88.9192 -32.2275 -88.9192 362.612 47.1908 -25.0718 45.7153 -1165.56 GPRESSAVG: 2861200 753.558 -79.8397 -28.5495 -96.4569 353.212 53.3552 -26.5391 49.531 -1160.11 ENERGY: 2861200 6386.0026 12200.7544 5066.9140 249.3865 -113516.5647 1218.8763 1.7879 0.0000 35321.8048 -53071.0383 309.4677 -88392.8431 -52885.8381 309.3691 -11823.1079 163.2289 455278.9411 -16.7603 -17.7794 SMD 2861300 -24.4792 -4.86522 -22.5945 0 0 -44.5025 PRESSURE: 2861300 -11187.9 -207.366 21.7174 -207.366 -11222.4 152.629 32.159 143.965 -13075.3 GPRESSURE: 2861300 1036.02 -302.145 80.2145 -263.801 782.602 102.682 -3.24149 182.216 -1160.98 PRESSAVG: 2861300 708.101 -0.570515 83.6443 -0.570515 438.872 195.517 95.0802 190.062 -1070.85 GPRESSAVG: 2861300 720.285 -0.50103 81.2563 14.9579 442.042 188.535 101.845 175.793 -1070.23 ENERGY: 2861300 6390.7792 12358.3037 5014.5608 233.2210 -113445.5851 1245.8398 1.6961 0.0000 35103.8771 -53097.3074 307.5583 -88201.1844 -52914.2125 309.0636 -11828.5619 219.2129 454832.0273 25.3751 30.6982 SMD 2861400 -23.9905 -5.22837 -23.24 0 -0 0.278625 PRESSURE: 2861400 -11856.8 -82.1171 -219.337 -82.1171 -12022.7 254.404 -208.221 237.975 -13562.9 GPRESSURE: 2861400 532.084 -227.132 -14.2102 -136.103 417.617 -26.2009 -78.0302 157.354 -1263.58 PRESSAVG: 2861400 678.895 11.7981 45.8995 11.7981 574.753 192.025 57.5304 179.529 -1251.6 GPRESSAVG: 2861400 682.517 17.4092 40.6215 1.96663 567.994 194.859 60.23 194.611 -1248.41 ENERGY: 2861400 6396.1930 12253.8445 5049.6160 251.7382 -113571.7124 1177.1031 1.7814 0.0000 35334.9837 -53106.4525 309.5832 -88441.4362 -52920.3086 309.6551 -12480.8073 -104.6261 454622.0565 0.6835 0.7014 SMD 2861500 -24.0014 -5.62477 -23.6628 0 -0 29.5854 PRESSURE: 2861500 -11874.6 -419.087 -170.427 -419.087 -11854.7 228.189 -148.602 216.324 -13214.4 GPRESSURE: 2861500 837.412 -346.88 -152.539 -285.408 424.463 42.378 -130.39 106.386 -1092.81 PRESSAVG: 2861500 667.574 -37.0898 2.90848 -37.0898 571.12 231.397 17.7051 214.787 -1284.14 GPRESSAVG: 2861500 657.946 -52.0267 2.04148 -40.0239 577.693 220.648 11.9504 204.602 -1287.45 ENERGY: 2861500 6355.1872 12315.0893 5053.2477 245.5408 -113351.9563 1136.0583 1.3821 0.0000 35077.8894 -53167.5615 307.3307 -88245.4509 -52984.0463 308.9262 -12314.5838 56.3547 455462.5665 -15.1494 -17.2697 SMD 2861600 -23.8486 -5.41323 -24.034 0 -0 55.3045 PRESSURE: 2861600 -11998.5 -49.0835 32.1069 -49.0835 -10988.5 250.626 53.0351 240.241 -12911.2 GPRESSURE: 2861600 724.234 -194.329 -68.3482 -53.6072 1132.42 130.486 170.034 136.067 -792.603 PRESSAVG: 2861600 557.696 -132.471 13.3624 -132.471 695.267 188.299 34.8665 179.832 -1201.03 GPRESSAVG: 2861600 553.292 -128.987 6.18819 -116.804 693.379 187.732 36.4952 181.281 -1203.45 ENERGY: 2861600 6444.0610 12290.8874 5038.4457 222.7685 -113468.5510 1339.9716 1.3023 0.0000 35040.5126 -53090.6018 307.0032 -88131.1144 -52906.4735 308.6213 -11966.0382 354.6834 455564.7148 17.3121 14.4063 SMD 2861700 -23.9172 -5.45398 -23.653 0 -0 28.7616 PRESSURE: 2861700 -12156.7 -154.027 -84.3139 -154.027 -11072.5 228.908 -65.4868 218.028 -13487.1 GPRESSURE: 2861700 550.784 -273.899 10.6043 -0.747009 780.001 133.496 71.2964 4.32851 -1285.54 PRESSAVG: 2861700 588.54 -134.322 169.999 -134.322 670.841 227.394 188.132 213.843 -1295.29 GPRESSAVG: 2861700 597.571 -136.784 177.894 -144.797 662.423 230.074 185.701 212.703 -1297.18 ENERGY: 2861700 6517.3720 12237.0610 5093.0156 256.1078 -113445.3098 1344.9164 1.0673 0.0000 34957.8328 -53037.9369 306.2788 -87995.7697 -52856.3791 307.9773 -12238.7811 15.0830 455823.9024 -11.9700 -12.3965 SMD 2861800 -23.6467 -4.85474 -23.335 0 -0 6.60336 PRESSURE: 2861800 -12539.5 -127.717 -82.6733 -127.717 -11800.4 307.475 -61.9879 298.496 -13190 GPRESSURE: 2861800 29.3282 91.3226 -112.368 -66.6913 259.057 145.86 29.0726 159.667 -1092.08 PRESSAVG: 2861800 613.368 -115.354 30.1787 -115.354 504.429 256.986 55.3701 244.405 -1221.46 GPRESSAVG: 2861800 607.526 -113.158 40.4444 -106.295 509.614 267.125 53.0578 240.284 -1227.8 ENERGY: 2861800 6322.6168 12348.7844 4983.1537 235.0280 -113408.4363 1130.3550 1.3215 0.0000 35370.5704 -53016.6064 309.8949 -88387.1768 -52826.0718 309.0975 -12509.9457 -267.8994 456831.8728 -34.5529 -36.8863 SMD 2861900 -23.8214 -4.3879 -23.2756 0 -0 2.40481 PRESSURE: 2861900 -12412.6 -246.444 68.5486 -246.444 -11884.2 522.554 68.9981 521.568 -13924.5 GPRESSURE: 2861900 96.9865 11.219 313.371 -143.864 1.19912 238.48 175.865 295.652 -1724.25 PRESSAVG: 2861900 568.602 -61.579 26.5809 -61.579 506.248 212.964 36.3315 211.581 -1055.03 GPRESSAVG: 2861900 565.688 -63.6007 20.137 -75.965 513.268 206.786 31.8667 219.843 -1053.45 ENERGY: 2861900 6429.0695 12258.0589 5045.4427 234.4375 -113139.5464 964.8070 0.5080 0.0000 35183.4473 -53023.7756 308.2555 -88207.2229 -52833.3942 309.1685 -12740.4308 -542.0214 456437.8512 6.6062 8.5006 SMD 2862000 -24.4546 -4.56637 -23.1255 0 0 -8.09282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2862000 -12048.6 48.7832 257.069 48.7832 -11460.6 151.998 258.842 152.296 -13533.5 GPRESSURE: 2862000 183.971 152.345 398.438 -26.4261 472.472 286.792 318.478 8.86976 -1549.57 PRESSAVG: 2862000 690.486 -119.429 60.0276 -119.429 568.515 129.009 62.2014 128.655 -1257.4 GPRESSAVG: 2862000 694.875 -115.851 61.4583 -119.936 558.549 143.015 78.4615 128.987 -1246.74 TIMING: 2862000 CPU: 66579.8, 0.0233517/step Wall: 66579.8, 0.0233517/step, 20.3549 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2862000 6411.7960 12298.5699 5038.4808 266.1579 -113617.9936 1264.9026 0.0775 0.0000 35383.7613 -52954.2475 310.0105 -88338.0089 -52763.4509 309.1360 -12347.5674 -297.7091 455838.5301 0.5321 2.2285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2862000 WRITING COORDINATES TO DCD FILE AT STEP 2862000 WRITING COORDINATES TO RESTART FILE AT STEP 2862000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2862000 FINISHED WRITING RESTART VELOCITIES SMD 2862100 -24.9096 -4.5898 -23.467 0 -0 15.5624 PRESSURE: 2862100 -11400.2 297.262 -148.953 297.262 -11351.4 111.361 -147.418 107.381 -12540.6 GPRESSURE: 2862100 769.666 253.891 60.5336 302.782 535.276 142.1 31.3726 222.926 -757.31 PRESSAVG: 2862100 552.714 -6.80316 198.444 -6.80316 508.447 243.159 200.212 240.423 -1162.93 GPRESSAVG: 2862100 551.333 -8.06493 204.831 -8.23688 513.559 228.701 184.093 238.692 -1168.54 ENERGY: 2862100 6405.6521 12370.9601 5066.0922 263.6911 -113336.5531 1177.7415 0.5748 0.0000 35208.4344 -52843.4069 308.4744 -88051.8413 -52654.6040 310.1204 -11764.0581 182.5442 455830.3624 -33.9219 -34.5506 SMD 2862200 -24.4545 -4.51004 -23.3286 0 -0 5.87795 PRESSURE: 2862200 -11001.5 -178.501 187.991 -178.501 -11149.7 165.241 182.642 163.622 -13038.7 GPRESSURE: 2862200 1099.61 -162.928 165.46 -265.192 998.728 148.729 209.48 323.572 -940.549 PRESSAVG: 2862200 548.776 -17.888 28.4417 -17.888 545.064 145.753 26.2774 141.843 -1192.73 GPRESSAVG: 2862200 546.895 -10.3763 7.2534 -15.5133 553.16 157.358 33.8502 132.596 -1193.57 ENERGY: 2862200 6359.4229 12388.2426 5040.8972 244.3170 -113424.3643 1179.0775 0.8848 0.0000 35380.7578 -52830.7646 309.9842 -88211.5224 -52648.4869 310.3921 -11729.9533 385.9279 454805.4274 -32.9650 -31.1720 SMD 2862300 -24.209 -4.51942 -23.0696 0 0 -12.1856 PRESSURE: 2862300 -11424.4 300.91 48.5235 300.91 -11717 294.646 41.7299 295.545 -13536.5 GPRESSURE: 2862300 877.958 107.332 143.483 160.046 514.46 106.916 119.152 495.749 -1273.66 PRESSAVG: 2862300 625.948 46.8262 108.345 46.8262 583.083 114.19 98.4036 113.096 -1210.92 GPRESSAVG: 2862300 630.518 40.4384 118.958 44.1659 579.95 96.9906 92.2025 122.37 -1213.02 ENERGY: 2862300 6375.2799 12294.6730 4989.3388 243.4570 -113301.3163 1187.5706 1.1533 0.0000 35397.5811 -52812.2626 310.1316 -88209.8437 -52626.6244 310.8704 -12225.9376 39.5850 455112.2146 -0.6291 -0.8504 SMD 2862400 -23.9197 -4.6189 -22.8086 0 0 -30.3889 PRESSURE: 2862400 -11012.6 247.793 212.621 247.793 -11705.7 302.049 224.511 314.64 -13349.4 GPRESSURE: 2862400 984.62 -19.283 312.199 3.38511 549.016 -88.3215 200.573 167.443 -1124.97 PRESSAVG: 2862400 768.889 -38.8212 83.0193 -38.8212 646.496 131.204 84.5988 139.469 -1345.74 GPRESSAVG: 2862400 764.77 -44.7283 94.3214 -34.5807 640.731 137.139 80.5753 142.7 -1335.07 ENERGY: 2862400 6382.6353 12443.4215 5058.4738 270.8800 -113410.0624 1125.1125 1.4893 0.0000 35321.4604 -52806.5896 309.4647 -88128.0501 -52618.7515 310.5741 -12022.5429 136.2212 454663.5353 23.2162 23.4764 SMD 2862500 -24.0184 -4.58455 -22.9376 0 0 -21.4933 PRESSURE: 2862500 -11688.1 101.045 239.881 101.045 -12018.8 449.053 265.398 454.207 -13405 GPRESSURE: 2862500 503.322 -66.6348 70.2962 -113.643 655.983 423.637 147.027 394.693 -1167.38 PRESSAVG: 2862500 670.418 -46.2461 189.472 -46.2461 492.439 148.861 209.035 156.386 -1207.08 GPRESSAVG: 2862500 670.576 -46.3903 178.298 -45.2562 491.754 149.004 211.64 146.483 -1206.43 ENERGY: 2862500 6402.0781 12287.3355 4990.3123 229.3234 -113283.6386 1087.6595 1.9987 0.0000 35485.3385 -52799.5926 310.9005 -88284.9311 -52617.1490 310.5055 -12370.6462 -2.6905 455324.9509 -14.7404 -14.7008 SMD 2862600 -24.6352 -4.49928 -22.857 0 0 -27.1662 PRESSURE: 2862600 -11521.9 269.651 -19.638 269.651 -12167.9 499.824 11.2443 501.927 -13418.3 GPRESSURE: 2862600 756.283 -41.6606 -53.4035 135.778 50.9447 310.573 156.357 320.703 -1257.36 PRESSAVG: 2862600 652.431 24.6879 24.8569 24.6879 522.918 138.061 49.9648 144.782 -1189.01 GPRESSAVG: 2862600 647.508 28.8348 27.5068 22.1377 522.397 132.589 45.3696 150.659 -1194.24 ENERGY: 2862600 6537.3590 12225.7906 5056.2776 240.5093 -113262.6695 1082.7502 1.5803 0.0000 35352.0139 -52766.3885 309.7324 -88118.4024 -52592.2231 310.8311 -12369.3582 -150.0445 455922.8503 -4.5538 -8.1113 SMD 2862700 -24.8546 -4.40845 -22.7317 0 0 -35.9437 PRESSURE: 2862700 -11857.2 -59.7364 315.719 -59.7364 -11592.6 434.257 331.461 431.769 -13677 GPRESSURE: 2862700 406.676 -22.1676 178.761 8.80942 508.333 274.644 209.376 197.203 -1403.54 PRESSAVG: 2862700 637.642 -27.547 88.4592 -27.547 646.279 145.732 110.537 145.675 -1255.31 GPRESSAVG: 2862700 639.735 -31.8819 85.6326 -18.0017 638.449 149.212 124.996 150.684 -1253 ENERGY: 2862700 6420.5762 12401.9333 5008.6772 241.5166 -113428.1421 1326.0290 1.2511 0.0000 35286.2433 -52741.9154 309.1561 -88028.1587 -52562.0453 311.0703 -12375.6378 -162.8446 455910.2771 9.5366 8.3940 SMD 2862800 -24.2491 -4.59822 -22.9991 0 0 -17.4297 PRESSURE: 2862800 -11512 64.6901 370.79 64.6901 -11288.1 88.9173 381.411 87.9165 -12976.9 GPRESSURE: 2862800 541.313 -48.8703 299.063 66.0123 996.284 127.372 311.546 242.845 -862.282 PRESSAVG: 2862800 646.272 118.734 126.868 118.734 462.193 38.1632 136.266 34.9102 -1259.64 GPRESSAVG: 2862800 642.579 120.597 124.022 108.362 472.564 41.2307 141.035 28.747 -1265.31 ENERGY: 2862800 6307.9424 12275.6259 5048.9500 292.9705 -113215.4830 1135.5373 2.0252 0.0000 35442.9249 -52709.5066 310.5289 -88152.4316 -52520.8810 309.9837 -11925.6615 225.1049 456571.7611 -50.3928 -50.0544 SMD 2862900 -23.7963 -4.72762 -22.9631 0 0 -20 PRESSURE: 2862900 -11474.3 628.219 306.706 628.219 -10980.3 321.572 316.581 323.891 -13611.8 GPRESSURE: 2862900 865.886 500.015 61.5546 503.452 757.937 345.255 166.166 187.937 -1464.46 PRESSAVG: 2862900 645.015 100.257 70.0868 100.257 642.088 94.8391 81.7557 94.2075 -1217.91 GPRESSAVG: 2862900 661.118 97.2968 69.6932 109.402 638.773 89.2001 77.18 103.393 -1223.3 ENERGY: 2862900 6472.0974 12299.8694 4989.4221 257.3098 -113521.0358 1385.5542 1.4228 0.0000 35348.6213 -52766.7387 309.7026 -88115.3600 -52583.5710 310.4365 -12022.1404 53.1207 454969.3422 23.0634 25.5289 SMD 2863000 -23.843 -4.91641 -23.1122 0 0 -9.71227 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2863000 WRITING COORDINATES TO RESTART FILE AT STEP 2863000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2863000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2863000 -11687.8 136.499 127.606 136.499 -11464.5 112.135 123.711 117.806 -12766 GPRESSURE: 2863000 487.717 116.896 227.344 193.528 646.147 165.443 336.975 74.5597 -717.531 PRESSAVG: 2863000 762.177 41.0609 1.95428 41.0609 532.151 44.366 9.03959 49.854 -1251.43 GPRESSAVG: 2863000 760.678 36.0766 10.3506 39.0942 538.52 60.9151 3.91303 35.5736 -1238.44 TIMING: 2863000 CPU: 66603.2, 0.0234367/step Wall: 66603.2, 0.0234367/step, 20.4224 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2863000 6416.6224 12338.2739 4945.4818 241.5922 -113650.3301 1390.5371 0.8836 0.0000 35558.3626 -52758.5764 311.5403 -88316.9390 -52575.4027 312.0435 -11972.7888 138.7776 455221.3370 14.2990 20.2540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2863000 SMD 2863100 -23.8114 -4.82823 -22.765 0 0 -33.9044 PRESSURE: 2863100 -11795.8 68.8277 -157.398 68.8277 -11461.8 -256.913 -150.287 -250.944 -13022 GPRESSURE: 2863100 798.611 -31.8083 81.6268 43.9749 692.619 -178.874 -43.3133 -240.462 -875.749 PRESSAVG: 2863100 563.297 14.537 -57.6863 14.537 587.419 6.1119 -53.1181 11.7515 -1158.59 GPRESSAVG: 2863100 564.666 24.8208 -59.6629 -2.06489 584.963 -8.05973 -51.5374 29.0655 -1161.86 ENERGY: 2863100 6433.6377 12243.1901 5042.5538 243.8480 -113293.1993 1223.1997 1.4964 0.0000 35329.9569 -52775.3166 309.5391 -88105.2735 -52591.6892 310.4719 -12093.1787 205.1605 455524.9134 -2.6258 -4.0777 SMD 2863200 -23.8873 -5.19894 -22.7939 0 0 -31.9695 PRESSURE: 2863200 -12037 176.837 -467.076 176.837 -12114.4 207.33 -456.182 213.036 -13438.1 GPRESSURE: 2863200 539.241 57.2545 -310.729 75.3407 329.744 18.0309 -395.314 5.90964 -1402.16 PRESSAVG: 2863200 591.774 27.1784 -146.963 27.1784 504.777 126.49 -138.651 134.879 -1051.03 GPRESSAVG: 2863200 586.704 29.8302 -143.779 36.3819 501.751 118.801 -146.285 121.869 -1048.9 ENERGY: 2863200 6447.6213 12349.0766 5025.9237 242.3346 -113476.6818 1155.1146 3.0802 0.0000 35449.1021 -52804.4287 310.5830 -88253.5308 -52619.5938 310.5171 -12529.8446 -177.7237 455799.9584 15.1746 13.1837 SMD 2863300 -24.1465 -4.77218 -22.7294 0 0 -36.519 PRESSURE: 2863300 -11847.7 -98.9293 141.126 -98.9293 -11937.8 282.7 151.384 282.628 -13120.5 GPRESSURE: 2863300 501.37 -246.319 -112.255 -167.987 532.366 253.468 41.2821 115.049 -1172.88 PRESSAVG: 2863300 579.329 -49.9054 -53.0519 -49.9054 583.309 128.058 -42.6476 127.719 -1088.38 GPRESSAVG: 2863300 576.207 -45.1307 -55.0595 -38.6168 588.946 137.141 -31.4323 127.533 -1096.7 ENERGY: 2863300 6476.8149 12283.0483 5009.4098 256.0276 -113274.8268 1259.0261 3.9905 0.0000 35204.1832 -52782.3263 308.4372 -87986.5095 -52599.6512 310.5582 -12302.0016 -46.3825 456504.4688 24.7538 22.8178 SMD 2863400 -24.4233 -4.43428 -22.9474 0 0 -21.4409 PRESSURE: 2863400 -11570.8 297.522 -351.2 297.522 -12158.4 -18.879 -330.92 -22.5277 -13297.2 GPRESSURE: 2863400 777.834 60.6437 -271.531 196.124 346.143 -10.0021 -267.81 -51.1269 -1410.76 PRESSAVG: 2863400 583.51 2.76382 15.8507 2.76382 571.604 34.7534 28.613 31.9581 -1206.52 GPRESSAVG: 2863400 579.709 -7.09309 20.4982 -10.7374 576.968 36.9947 15.6482 32.0004 -1209.88 ENERGY: 2863400 6494.7453 12123.8952 5024.2622 257.7796 -113133.9227 1132.4031 2.7546 0.0000 35276.7303 -52821.3526 309.0728 -88098.0829 -52641.6434 310.1407 -12342.1469 -95.5938 455824.4608 -17.1355 -17.7350 SMD 2863500 -24.7753 -4.4568 -22.7989 0 0 -31.828 PRESSURE: 2863500 -11577.9 592.5 -313.607 592.5 -11474.4 -170.991 -294.638 -170.994 -13023.9 GPRESSURE: 2863500 534.604 377.814 -173.778 374.97 882.288 -191.117 -20.5457 -14.4651 -954.75 PRESSAVG: 2863500 643.57 8.75329 -144.571 8.75329 626.491 159.69 -126.147 159.39 -1251.87 GPRESSAVG: 2863500 652.228 3.29639 -143.483 15.7197 612.622 165.837 -121.516 160.12 -1249.21 ENERGY: 2863500 6410.6888 12293.2368 4980.6105 251.1318 -113392.4895 1258.2533 2.0843 0.0000 35337.4606 -52859.0235 309.6049 -88196.4841 -52668.5255 309.6053 -12025.3890 154.0477 454850.8419 6.0638 5.2141 SMD 2863600 -24.7858 -4.30846 -22.7254 0 0 -37.0077 PRESSURE: 2863600 -11631.8 -272.723 -70.8129 -272.723 -11566.6 38.2345 -60.4339 34.9254 -13553.9 GPRESSURE: 2863600 653.813 -1.81977 136.734 -60.036 616.702 76.2189 58.0714 23.1671 -1323.32 PRESSAVG: 2863600 670.029 -38.8586 12.1246 -38.8586 518.896 189.191 25.1106 186.072 -1220.99 GPRESSAVG: 2863600 663.317 -23.42 -0.498443 -35.3843 518.558 186.078 23.6891 190.111 -1211.07 ENERGY: 2863600 6341.8910 12337.7488 4966.3589 261.5892 -113607.6438 1189.7532 1.2847 0.0000 35678.0281 -52830.9899 312.5887 -88509.0180 -52643.1354 310.4067 -12250.7757 -17.6024 454270.3540 -10.6876 -9.7320 SMD 2863700 -24.5902 -4.35271 -23.0766 0 0 -12.6745 PRESSURE: 2863700 -11989.3 -22.017 -426.783 -22.017 -11801.3 185.941 -418.253 186.206 -13612.9 GPRESSURE: 2863700 86.2878 -166.78 -241.38 -134.165 212.943 43.7454 -342.841 115.917 -1726.29 PRESSAVG: 2863700 715.353 -52.6523 -63.8095 -52.6523 634.503 218.007 -56.6031 215.163 -1284.65 GPRESSAVG: 2863700 719.854 -55.2268 -61.9825 -63.4205 631.584 213.679 -62.4323 218.05 -1280.58 ENERGY: 2863700 6434.3447 12293.7984 5034.6743 253.3908 -113052.7969 971.8465 1.7040 0.0000 35198.5234 -52864.5150 308.3876 -88063.0383 -52680.7958 310.2097 -12467.8309 -475.6868 455088.9555 21.7339 23.6202 SMD 2863800 -24.7442 -4.68576 -23.1281 0 0 -9.1616 PRESSURE: 2863800 -11424.1 -201.795 -415.668 -201.795 -11123.9 175.546 -415.109 176.901 -13341 GPRESSURE: 2863800 795.916 39.8646 -283.723 -116.771 732.541 68.8526 -250.007 -0.928593 -1358.76 PRESSAVG: 2863800 571.626 -13.3507 -90.4554 -13.3507 599.939 160.974 -86.481 159.896 -1121.06 GPRESSAVG: 2863800 570.291 -11.9148 -94.3536 -7.80306 603.815 156.639 -77.8627 155.058 -1126.37 ENERGY: 2863800 6434.9723 12266.5441 5079.3521 253.4503 -113532.6468 1194.2902 1.3581 0.0000 35413.1456 -52889.5341 310.2680 -88302.6797 -52709.6257 310.0505 -11963.0219 56.5648 453961.4808 16.8352 15.9131 SMD 2863900 -24.8972 -4.86456 -22.7647 0 0 -34.4852 PRESSURE: 2863900 -10820.9 68.0654 -62.6959 68.0654 -11418.2 384.817 -58.627 385.32 -13537.5 GPRESSURE: 2863900 973.008 238.481 81.4593 12.2562 639.2 175.653 62.8692 110.329 -1489.01 PRESSAVG: 2863900 686.324 30.4945 -79.3049 30.4945 544.058 99.2288 -76.9263 99.9763 -1332.14 GPRESSAVG: 2863900 685.495 23.3061 -71.5554 28.5931 552.409 101.74 -77.0319 96.9281 -1335.27 ENERGY: 2863900 6442.6204 12261.0369 5011.1332 264.4938 -113162.6275 983.4086 1.4748 0.0000 35243.6036 -52954.8562 308.7825 -88198.4597 -52776.5644 309.9962 -11925.5276 41.0658 455207.9669 -33.9200 -32.4551 SMD 2864000 -24.9344 -4.55691 -22.654 0 0 -42.2451 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2864000 -11277.8 -76.1254 -408.026 -76.1254 -11453.1 154.011 -395.381 157.084 -12879.7 GPRESSURE: 2864000 954.441 13.4423 -349.28 17.2678 537.291 119.652 -118.736 58.9853 -1016.89 PRESSAVG: 2864000 708.894 84.5315 -135.659 84.5315 527.255 64.9272 -124.433 66.5695 -1210.96 GPRESSAVG: 2864000 716.109 96.3713 -124.666 73.9241 534.23 68.5959 -120.967 75.5776 -1209.29 TIMING: 2864000 CPU: 66626.7, 0.0234233/step Wall: 66626.7, 0.0234233/step, 20.4043 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2864000 6325.8814 12283.8028 4976.1699 255.9784 -113436.5951 1252.2367 0.5663 0.0000 35308.0429 -53033.9166 309.3471 -88341.9595 -52841.8421 309.1654 -11870.2365 158.2816 454928.8846 8.3951 13.6844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2864000 WRITING COORDINATES TO DCD FILE AT STEP 2864000 WRITING COORDINATES TO RESTART FILE AT STEP 2864000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2864000 FINISHED WRITING RESTART VELOCITIES SMD 2864100 -24.3852 -4.0126 -22.4496 0 0 -56.5112 PRESSURE: 2864100 -12074.8 -214.592 -296.086 -214.592 -11776.4 161.506 -283.913 166.868 -13541.5 GPRESSURE: 2864100 517.978 -74.4867 -168.924 -85.3369 590.17 37.3362 -59.2138 160.23 -1349.66 PRESSAVG: 2864100 601.709 -4.16763 -162.977 -4.16763 591.033 106.831 -147.645 111.302 -1188.27 GPRESSAVG: 2864100 602.802 -11.561 -176.136 6.17012 589.866 109.547 -143.451 102.102 -1188.97 ENERGY: 2864100 6407.1991 12217.8412 5049.7878 237.1398 -113259.8451 1180.1647 1.7755 0.0000 35131.2075 -53034.7295 307.7978 -88165.9370 -52848.7816 309.7037 -12464.2571 -80.5041 456329.4406 1.4895 1.2316 SMD 2864200 -24.3635 -4.18657 -22.3975 0 0 -60.2012 PRESSURE: 2864200 -11727 108.131 -432.116 108.131 -12050.1 -131.023 -414.995 -121.05 -13916.7 GPRESSURE: 2864200 864.45 -17.7624 48.3768 -42.5926 321.357 90.6094 -39.6172 111.21 -1418.1 PRESSAVG: 2864200 691.626 -22.436 -89.7166 -22.436 550.684 86.0695 -77.9659 92.7362 -1230.93 GPRESSAVG: 2864200 683.552 -24.3718 -89.525 -24.1758 545.285 94.491 -75.9815 88.1879 -1228.69 ENERGY: 2864200 6359.0366 12397.5470 4999.9120 251.7141 -113488.5375 1075.1000 1.7627 0.0000 35296.5743 -53106.8909 309.2466 -88403.4652 -52921.0996 309.5767 -12564.6192 -77.4316 455506.5520 3.7920 0.0484 LDB: ============= START OF LOAD BALANCING ============== 66675.8 LDB: ============== END OF LOAD BALANCING =============== 66675.8 SMD 2864300 -24.4844 -4.35801 -22.5164 0 0 -52.0137 PRESSURE: 2864300 -11694.9 -325.094 -482.118 -325.094 -11741.8 207.334 -464.248 217.076 -13638 GPRESSURE: 2864300 694.782 -349.205 -151.681 -453.523 600.556 424.923 -18.651 327.862 -1411.83 PRESSAVG: 2864300 736.458 7.40923 -151.37 7.40923 465.26 56.7605 -131.04 66.432 -1110.31 GPRESSAVG: 2864300 732.671 7.24419 -143.445 5.25565 462.278 50.0922 -138.501 83.2202 -1113.54 ENERGY: 2864300 6454.5707 12411.1638 4991.6470 276.5857 -113528.7269 1265.5471 1.6587 0.0000 35038.6559 -53088.8979 306.9869 -88127.5539 -52904.6759 309.4731 -12358.2329 -38.8295 455866.3923 30.4694 27.1369 LDB: ============= START OF LOAD BALANCING ============== 66678.1 LDB: TIME 66678.1 LOAD: AVG 1.53741 MAX 1.57925 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25524 LDB: TIME 66678.1 LOAD: AVG 1.53741 MAX 1.57925 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25524 LDB: ============== END OF LOAD BALANCING =============== 66678.1 SMD 2864400 -24.1406 -4.38824 -22.9566 0 0 -21.496 PRESSURE: 2864400 -11408.9 101.257 113.359 101.257 -11449.8 464.329 126.525 470.97 -13852 GPRESSURE: 2864400 758.57 -97.6745 258.606 -11.3374 470.904 159.924 247.703 443.176 -1583.81 PRESSAVG: 2864400 755.99 -38.9119 -16.0156 -38.9119 528.778 104.762 -1.72682 114.414 -1347.25 GPRESSAVG: 2864400 757.227 -40.0422 -22.4215 -26.8116 532.863 103.738 -3.8716 105.173 -1343.78 ENERGY: 2864400 6406.7965 12225.3598 4995.3867 282.1599 -113365.1894 1160.9569 1.1472 0.0000 35200.4241 -53092.9583 308.4042 -88293.3824 -52902.2456 309.8957 -12236.9140 -118.1132 455324.9145 -20.8281 -17.8961 SMD 2864500 -23.9011 -4.62184 -22.7359 0 0 -36.9033 PRESSURE: 2864500 -10939.4 -120.15 -309.459 -120.15 -11055.2 -47.4756 -296.743 -45.6693 -13604.4 GPRESSURE: 2864500 1138.32 -277.52 -77.0518 -130.165 854.247 -41.4776 -135.815 85.2655 -1397.5 PRESSAVG: 2864500 645.73 81.5158 -20.4326 81.5158 627.728 -18.6192 -6.52752 -13.8583 -1323.82 GPRESSAVG: 2864500 640.132 77.2956 -13.1846 80.589 624.796 -27.3267 -1.28193 -9.77635 -1327.07 ENERGY: 2864500 6347.1628 12211.5433 4987.3884 233.2104 -113346.5701 972.9241 1.5185 0.0000 35462.8788 -53129.9439 310.7037 -88592.8227 -52941.1067 309.3269 -11866.3513 198.3563 455439.8732 -16.7889 -20.7139 SMD 2864600 -23.6892 -4.79919 -22.3534 0 0 -63.5428 PRESSURE: 2864600 -11320.9 178.002 307.823 178.002 -11139.8 80.4303 328.582 79.8361 -13686.4 GPRESSURE: 2864600 628.421 228.564 267.318 32.0416 885.67 -49.9435 198.219 -87.2382 -1650.19 PRESSAVG: 2864600 642.512 48.1509 -69.5159 48.1509 631.372 55.3943 -55.623 59.5856 -1359.47 GPRESSAVG: 2864600 653.332 57.7623 -72.86 40.968 626.813 59.1957 -55.3067 50.865 -1362.3 ENERGY: 2864600 6405.0590 12245.9604 5016.7719 245.7061 -113453.2733 1116.9347 1.0198 0.0000 35321.7694 -53100.0521 309.4674 -88421.8215 -52920.4011 309.1827 -12049.0339 -45.3677 454440.7983 -28.5295 -27.3838 SMD 2864700 -23.7843 -5.04371 -22.3945 0 0 -60.7564 PRESSURE: 2864700 -11315.3 8.06008 -564.273 8.06008 -11150.6 -178.94 -533.239 -183.408 -13141.1 GPRESSURE: 2864700 659.873 -53.7763 -409.395 78.6798 854.36 -232.63 -257.802 -101.883 -1160.07 PRESSAVG: 2864700 642.95 44.2943 -54.9578 44.2943 625.684 -30.7464 -29.088 -32.1448 -1214.69 GPRESSAVG: 2864700 643.429 32.4413 -54.9723 36.4922 631.646 -35.3141 -37.1248 -23.3236 -1211.48 ENERGY: 2864700 6429.9402 12208.9679 5022.1116 238.0643 -113275.6324 1012.1903 2.3929 0.0000 35279.7197 -53082.2455 309.0990 -88361.9652 -52898.3077 309.4414 -11868.9943 118.0544 455332.4889 17.9798 21.1987 SMD 2864800 -23.7914 -4.8722 -23.1749 0 0 -6.60831 PRESSURE: 2864800 -12140.8 56.1325 -373.329 56.1325 -11222.6 94.0594 -345.839 89.2277 -13613.5 GPRESSURE: 2864800 519.909 22.0723 -158.191 148.264 707.07 101.821 -31.6481 2.8655 -1569.35 PRESSAVG: 2864800 742.11 -33.758 -104.718 -33.758 678.056 94.5015 -75.5159 87.6972 -1343.4 GPRESSAVG: 2864800 746.957 -22.2723 -114.021 -33.9741 679.357 100.914 -69.8778 95.0111 -1345.41 ENERGY: 2864800 6314.9422 12163.4183 4991.9900 261.3707 -113252.6293 1096.0529 1.7226 0.0000 35310.2848 -53112.8478 309.3668 -88423.1326 -52916.2366 308.4294 -12325.6212 -114.1242 455461.0578 25.5879 26.9677 SMD 2864900 -24.261 -4.76042 -23.2882 0 -0 1.19491 PRESSURE: 2864900 -11701.3 -154.578 -90.9862 -154.578 -11258.5 -201.485 -71.2116 -209.304 -13127.5 GPRESSURE: 2864900 995.942 -319.046 -29.9364 -316.172 887.136 -15.58 69.1309 -39.2769 -1121.03 PRESSAVG: 2864900 694.015 3.22814 -70.2058 3.22814 579.749 40.9556 -46.2703 32.5002 -1395.3 GPRESSAVG: 2864900 677.378 0.308545 -60.5652 14.8888 580.81 40.1402 -54.2171 35.1782 -1393.12 ENERGY: 2864900 6383.3578 12129.3749 4998.7389 250.0443 -113159.2232 1228.8446 1.1503 0.0000 34990.1353 -53177.5770 306.5618 -88167.7123 -52990.8926 308.3565 -12029.1066 254.0170 455531.9026 -40.5103 -44.9787 SMD 2865000 -24.4737 -4.6725 -22.9166 0 0 -24.6932 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2865000 -11654.5 -256.938 319.717 -256.938 -11254.6 -373.051 350.733 -383.626 -13688 GPRESSURE: 2865000 840.15 -244.966 133.781 -135.209 930.727 -163.033 283.48 -322.228 -1515.41 PRESSAVG: 2865000 696.503 -93.4275 -63.3832 -93.4275 658.538 96.2264 -37.6639 86.1688 -1356.02 GPRESSAVG: 2865000 708.955 -99.7602 -65.283 -94.1247 650.861 99.4443 -33.9326 87.4304 -1352.99 TIMING: 2865000 CPU: 66650, 0.0233614/step Wall: 66650, 0.0233614/step, 20.3439 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2865000 6475.5092 12151.6307 4985.8827 249.2965 -113439.6793 1114.4525 2.7951 0.0000 35242.0082 -53218.1044 308.7686 -88460.1126 -53040.7689 308.0594 -12199.0415 85.1562 454727.2633 -0.3275 2.2761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2865000 WRITING COORDINATES TO DCD FILE AT STEP 2865000 WRITING COORDINATES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART VELOCITIES SMD 2865100 -23.7446 -4.68264 -22.7472 0 0 -36.5334 PRESSURE: 2865100 -11629.6 -278.749 -274.317 -278.749 -11758.1 212.884 -249.778 206.996 -13435.2 GPRESSURE: 2865100 494.482 -242.477 -67.879 -73.7819 649.133 86.4167 -92.3432 225.953 -1317.19 PRESSAVG: 2865100 776.416 5.77452 72.4573 5.77452 630.131 100.67 102.825 95.1849 -1444.91 GPRESSAVG: 2865100 773.614 12.4337 75.7184 9.13543 636.004 94.4526 104.477 95.2984 -1445.4 ENERGY: 2865100 6459.9759 12202.6033 4984.9078 277.7176 -113550.1592 1332.2374 2.7225 0.0000 35070.5708 -53219.4240 307.2665 -88289.9948 -53034.7343 308.9291 -12274.3075 -57.8575 454628.6193 -12.7867 -11.9284 SMD 2865200 -23.9606 -4.52177 -22.8725 0 0 -27.8938 PRESSURE: 2865200 -11849.9 -445.222 -41.5516 -445.222 -11569.1 -92.5301 -21.8407 -96.9404 -13693.6 GPRESSURE: 2865200 612.866 -178.308 -70.0554 -126.096 369.975 -29.5991 -61.794 42.8936 -1458.06 PRESSAVG: 2865200 756.782 -71.9128 -135.299 -71.9128 650.315 46.3126 -111.43 40.1266 -1400.71 GPRESSAVG: 2865200 749.628 -71.3351 -131.052 -72.3267 648.356 56.8577 -108.404 24.1108 -1407.59 ENERGY: 2865200 6399.5085 12208.7580 4917.9846 244.3220 -113117.5199 916.7749 1.1656 0.0000 35096.0024 -53333.0038 307.4893 -88429.0062 -53140.4053 307.7435 -12370.8676 -158.4077 455839.3004 2.1286 -3.2029 SMD 2865300 -24.0641 -4.71481 -22.9199 0 0 -24.674 PRESSURE: 2865300 -11303.3 -58.2833 201.402 -58.2833 -11150.2 -595.372 222.124 -600.734 -13712.3 GPRESSURE: 2865300 773.733 -232.093 108.139 -107.594 615.034 -229.578 151.651 -286.312 -1512.92 PRESSAVG: 2865300 738.961 -111.04 -90.4344 -111.04 569.29 40.7942 -67.2083 34.7235 -1265.69 GPRESSAVG: 2865300 746.177 -110.907 -102.461 -108.072 561.36 36.6446 -70.0609 35.6933 -1261.92 ENERGY: 2865300 6355.6567 12299.3606 5042.6465 247.9512 -113509.9318 1161.0526 0.5921 0.0000 35167.9551 -53234.7171 308.1198 -88402.6722 -53050.3849 308.3058 -12055.2727 -41.3840 454791.2875 14.1853 15.2051 SMD 2865400 -24.2867 -4.67595 -23.045 0 0 -16.0525 PRESSURE: 2865400 -10607.7 314.987 -46.6828 314.987 -11201.6 -243.833 -19.6165 -255.647 -12458.2 GPRESSURE: 2865400 1342.11 33.3912 3.93082 47.5415 930.644 -44.8701 373.542 -3.70467 -401.224 PRESSAVG: 2865400 736.481 -62.3421 -31.0958 -62.3421 550.569 39.615 -9.56137 33.2653 -1436.82 GPRESSAVG: 2865400 728.318 -64.2922 -28.1819 -66.3744 562.864 38.8199 -11.6289 44.1139 -1445.35 ENERGY: 2865400 6347.1659 12084.2498 5007.2511 242.5143 -113538.1972 1296.0428 1.2906 0.0000 35285.9330 -53273.7497 309.1534 -88559.6827 -53086.9778 309.0380 -11422.4828 623.8418 454781.4562 -49.9225 -51.3890 SMD 2865500 -24.0801 -4.55028 -23.0489 0 0 -15.8474 PRESSURE: 2865500 -11386.5 2.2816 -146.154 2.2816 -11869.2 141.359 -115.881 132.658 -13401.7 GPRESSURE: 2865500 549.79 45.9493 0.233965 74.4288 185.219 271.881 -51.7922 174.204 -1227.1 PRESSAVG: 2865500 888.383 -50.4321 -64.0599 -50.4321 397.265 65.8357 -38.0772 56.4968 -1293.98 GPRESSAVG: 2865500 890.419 -51.4975 -65.6182 -50.2136 394.642 67.7226 -31.2428 50.7566 -1283.13 ENERGY: 2865500 6371.1248 12270.6467 5013.1307 269.4626 -113465.8730 1234.2683 1.8186 0.0000 35100.0584 -53205.3630 307.5249 -88305.4214 -53021.8104 308.4978 -12219.1452 -164.0301 455988.2534 -2.7760 0.6454 SMD 2865600 -23.8888 -4.48498 -23.0186 0 0 -18.0223 PRESSURE: 2865600 -11458.5 -96.7205 102.255 -96.7205 -12008 108.662 116.065 100.253 -13418.7 GPRESSURE: 2865600 682.945 -5.79505 25.5455 55.13 78.2636 180.612 381.577 11.5694 -1363.71 PRESSAVG: 2865600 738.296 -73.3366 107.619 -73.3366 500.804 134.049 132.339 124.821 -1234.95 GPRESSAVG: 2865600 747.349 -66.6168 114.566 -77.702 506.72 123.919 125.062 121.528 -1235.21 ENERGY: 2865600 6356.0715 12366.6204 5001.4578 251.3491 -113575.5473 1262.1571 1.7020 0.0000 35206.6211 -53129.5683 308.4585 -88336.1894 -52940.7687 309.1706 -12295.0858 -200.8344 455479.5984 1.3842 6.2874 SMD 2865700 -23.8661 -4.33495 -22.6401 0 0 -44.3928 PRESSURE: 2865700 -11090.8 -318.271 -37.4272 -318.271 -11979.7 -35.9923 -0.542767 -45.3339 -13135.5 GPRESSURE: 2865700 931.439 -214.835 13.8683 10.8993 526.352 -11.8766 -34.6894 5.38751 -867.192 PRESSAVG: 2865700 841.766 -158.896 92.8502 -158.896 523.902 86.8314 115.77 80.4796 -1252.03 GPRESSAVG: 2865700 846.581 -154.762 83.1116 -160.961 513.492 98.17 125.818 74.2622 -1248.86 ENERGY: 2865700 6346.8417 12265.2949 5008.4008 239.5619 -113282.7117 990.9934 2.8368 0.0000 35267.0910 -53161.6911 308.9883 -88428.7820 -52976.5475 309.3488 -12068.6670 196.8662 454990.5513 37.8794 37.0699 SMD 2865800 -23.9132 -4.33617 -22.541 0 0 -51.3419 PRESSURE: 2865800 -11086.7 -99.2728 71.15 -99.2728 -11833.4 -124.494 92.9286 -133.854 -13972.2 GPRESSURE: 2865800 962.872 -211.544 198.828 -226.431 663.051 -9.37388 140.067 -96.4568 -1529.67 PRESSAVG: 2865800 768.273 -118.894 93.5039 -118.894 518.271 49.1552 125.727 41.6377 -1321.87 GPRESSAVG: 2865800 762.217 -129.806 96.9482 -125.555 529.072 47.3702 123.232 55.5543 -1320.88 ENERGY: 2865800 6347.5497 12358.2913 4961.6048 257.0021 -113771.1355 1357.6738 2.4130 0.0000 35254.8361 -53231.7647 308.8809 -88486.6008 -53052.6978 309.3333 -12297.4309 32.0854 454036.0789 -11.7739 -9.8634 SMD 2865900 -23.9532 -4.27635 -22.6133 0 0 -46.3922 PRESSURE: 2865900 -11580.4 68.2966 -118.957 68.2966 -12486.6 150.787 -90.865 129.013 -14129.4 GPRESSURE: 2865900 758.128 -109.28 -16.391 182.556 -9.03969 136.734 -85.8092 124.432 -1707.8 PRESSAVG: 2865900 841.278 -20.6791 35.8394 -20.6791 552.729 14.6259 59.8992 -1.89951 -1273.35 GPRESSAVG: 2865900 831.152 -29.6533 48.0617 -14.2859 539.229 12.5744 59.0406 -8.03847 -1268.83 ENERGY: 2865900 6497.1167 12177.5593 5002.3458 261.6492 -113257.8000 1086.4504 3.4327 0.0000 35004.0042 -53225.2417 306.6833 -88229.2459 -53040.5483 309.5945 -12732.1453 -319.5694 456045.2276 40.2180 33.8507 SMD 2866000 -24.0901 -4.67722 -22.7019 0 0 -40.3029 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2866000 -11374.8 218.647 319.8 218.647 -11301.2 286.935 352.324 272.065 -13281.3 GPRESSURE: 2866000 774.433 348.166 209.842 285.017 734.599 125.776 305.153 70.3208 -1040.39 PRESSAVG: 2866000 891.104 -79.1254 26.0182 -79.1254 525.094 76.0115 52.3907 60.8802 -1342.37 GPRESSAVG: 2866000 895.306 -69.2579 11.7147 -66.8332 525.195 66.2534 48.6743 53.2906 -1356.74 TIMING: 2866000 CPU: 66673.4, 0.0233733/step Wall: 66673.4, 0.0233733/step, 20.3478 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2866000 6374.0726 12259.7600 5007.7922 230.7867 -113497.2122 1460.4367 3.2335 0.0000 34969.8444 -53191.2861 306.3840 -88161.1305 -53004.9016 308.4513 -11985.7635 156.2155 455646.1364 24.6110 21.2529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2866000 WRITING COORDINATES TO DCD FILE AT STEP 2866000 WRITING COORDINATES TO RESTART FILE AT STEP 2866000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2866000 FINISHED WRITING RESTART VELOCITIES SMD 2866100 -23.961 -4.77006 -22.8207 0 0 -32.1224 PRESSURE: 2866100 -11343.2 156.139 -79.043 156.139 -11529.5 212.544 -56.3072 208.577 -13841.9 GPRESSURE: 2866100 410.216 129.969 204.144 196.115 412.493 32.882 11.4113 143.95 -1303.99 PRESSAVG: 2866100 801.437 10.3539 38.2888 10.3539 633.043 27.392 70.4561 15.4637 -1424.55 GPRESSAVG: 2866100 799.242 11.6111 46.5911 11.4626 635.319 44.3288 59.7962 17.6067 -1422.12 ENERGY: 2866100 6393.4035 12151.1237 4983.8801 240.8126 -113386.6212 1227.0254 1.5644 0.0000 35102.4871 -53286.3244 307.5462 -88388.8115 -53108.8508 308.0471 -12238.1987 -160.4264 454530.5883 3.3110 4.1479 SMD 2866200 -23.8805 -4.52323 -22.6411 0 0 -44.67 PRESSURE: 2866200 -10528.3 48.7083 91.4084 48.7083 -11261.4 113.276 106.513 101.217 -13156.3 GPRESSURE: 2866200 1571.18 -204.461 89.2853 46.5834 898.338 -30.823 38.9093 -24.9382 -685.322 PRESSAVG: 2866200 879.805 -64.2956 33.8657 -64.2956 499.116 41.676 55.2922 36.2498 -1455.26 GPRESSAVG: 2866200 876.187 -60.5567 32.9675 -76.5419 509.654 34.8807 70.8477 35.59 -1448.46 ENERGY: 2866200 6294.4026 12292.8849 5030.7312 239.9960 -113818.8622 1462.6153 0.8534 0.0000 35183.2328 -53314.1460 308.2536 -88497.3789 -53132.3994 308.2920 -11648.6832 594.7313 452622.4514 -25.4464 -20.8742 SMD 2866300 -23.8853 -4.42089 -22.5029 0 0 -54.3425 PRESSURE: 2866300 -11246 -135.102 418.1 -135.102 -11684.6 -13.7984 436.923 -19.7589 -13135.4 GPRESSURE: 2866300 654.317 -79.0824 258.477 -101.86 352.896 149.431 305.15 -189.977 -1172.62 PRESSAVG: 2866300 926.761 18.4996 130.192 18.4996 526.155 45.7059 144.824 38.1054 -1361.61 GPRESSAVG: 2866300 926.183 13.7385 126.959 15.3633 531.353 54.3899 140.71 34.2471 -1365.83 ENERGY: 2866300 6191.3333 12245.4560 5016.2469 249.8860 -113225.9387 984.1117 0.8991 0.0000 35234.5256 -53303.4801 308.7030 -88538.0057 -53114.1172 308.6275 -12022.0200 -55.1341 454041.2314 30.4364 30.5692 SMD 2866400 -23.8277 -4.51087 -22.8989 0 0 -26.8986 PRESSURE: 2866400 -11073.1 -364.698 273.723 -364.698 -11401.6 109.821 298.133 99.0796 -13059.9 GPRESSURE: 2866400 1126.6 -131.798 6.94139 -50.9986 799.635 109.645 74.4789 154.777 -1007.24 PRESSAVG: 2866400 851.076 -118.07 -58.9982 -118.07 508.274 -38.4803 -33.1804 -51.4407 -1428.54 GPRESSAVG: 2866400 860.912 -122.249 -61.3391 -109.632 499.542 -42.897 -37.2938 -41.362 -1436.25 ENERGY: 2866400 6286.6477 12252.5751 4946.6040 251.7008 -113651.7408 1309.7890 1.4935 0.0000 35413.4990 -53189.4318 310.2711 -88602.9308 -53004.2304 309.0155 -11844.8854 306.3295 453908.2495 -23.0630 -25.2643 SMD 2866500 -24.2805 -4.43032 -22.9048 0 0 -26.5565 PRESSURE: 2866500 -10745 -384.701 -150.946 -384.701 -11809.2 56.5961 -132.498 48.9902 -13337.6 GPRESSURE: 2866500 1198.88 -470.267 -133.165 -368.752 658.297 194.658 -186.213 -41.5406 -1245.95 PRESSAVG: 2866500 796.6 -19.2413 -45.6071 -19.2413 514.786 162.136 -28.3537 155.899 -1324.2 GPRESSAVG: 2866500 794.676 -14.9441 -52.848 -23.7909 515.147 162.401 -20.5592 155.544 -1312.93 ENERGY: 2866500 6329.7029 12187.2401 5018.8650 220.8994 -113351.3598 1210.1193 0.9644 0.0000 35144.1284 -53239.4403 307.9110 -88383.5687 -53051.7478 309.8764 -11963.9496 203.7411 454397.7473 -4.2709 -1.0339 SMD 2866600 -24.4446 -4.74272 -23.0947 0 0 -13.4269 PRESSURE: 2866600 -11600.8 103.982 -38.926 103.982 -11856.1 -96.7478 -22.7167 -109.203 -14175.3 GPRESSURE: 2866600 514.252 -21.8155 22.2478 58.5745 395.626 -115.383 24.8722 -159.492 -1768.82 PRESSAVG: 2866600 873.251 -6.03508 -50.2528 -6.03508 486.267 131.876 -32.0443 119.404 -1312.5 GPRESSAVG: 2866600 869.361 -4.64947 -42.3286 -4.17453 481.823 133.114 -27.7008 121.333 -1313.46 ENERGY: 2866600 6382.1934 12180.1168 5007.7786 244.7855 -113528.7870 1209.5936 0.9760 0.0000 35157.1686 -53346.1746 308.0252 -88503.3431 -53158.2405 308.0776 -12544.0731 -286.3142 455698.8423 15.6711 12.5740 SMD 2866700 -24.1678 -4.37366 -22.8806 0 0 -28.3767 PRESSURE: 2866700 -11632.1 211.47 -209.752 211.47 -11277.3 -9.25543 -189.528 -16.5409 -13334.5 GPRESSURE: 2866700 824.302 116.897 54.1453 74.6136 914.973 53.1808 32.7639 95.6579 -853.316 PRESSAVG: 2866700 819.59 36.176 -59.793 36.176 568.388 77.4855 -38.3159 64.2212 -1362.7 GPRESSAVG: 2866700 824.002 40.9982 -58.6979 31.8617 565.877 72.4746 -34.5376 64.6105 -1363.14 ENERGY: 2866700 6293.8859 12140.7024 5019.7216 247.5363 -113491.0627 1299.8345 0.7728 0.0000 35088.7133 -53399.8959 307.4255 -88488.6092 -53218.4117 307.9707 -12081.3115 295.3199 455826.0748 8.4247 8.9131 SMD 2866800 -23.7626 -4.29743 -23.1045 0 0 -12.8882 PRESSURE: 2866800 -11236.6 52.1535 193.876 52.1535 -11924.2 260.056 199.263 257.656 -13747.6 GPRESSURE: 2866800 742.231 39.5591 120.879 120.034 313.462 177.254 211.953 268.568 -1588.22 PRESSAVG: 2866800 786.04 11.6891 -12.9903 11.6891 422.66 136.633 -2.05645 132.982 -1222.38 GPRESSAVG: 2866800 784.077 13.2514 -17.6803 13.5973 426.058 134.962 -15.3105 138.821 -1224.12 ENERGY: 2866800 6477.6657 12263.5810 4982.4057 244.7914 -113398.8190 1205.3337 0.3316 0.0000 34959.2542 -53265.4557 306.2912 -88224.7099 -53085.0546 307.9043 -12302.8205 -177.5074 456141.8653 -4.5601 -4.6630 SMD 2866900 -23.7545 -4.54734 -22.7012 0 0 -40.9806 PRESSURE: 2866900 -11026.9 -138.215 27.6259 -138.215 -12158.1 19.7075 33.8635 11.1505 -13222.3 GPRESSURE: 2866900 937.569 -85.6397 136.079 -145.505 361.732 169.12 90.7702 -85.8262 -1273.63 PRESSAVG: 2866900 779.929 5.9574 -16.5981 5.9574 447.932 77.3462 -11.9211 71.6095 -1234.87 GPRESSAVG: 2866900 775.066 3.66935 -18.064 8.90357 455.879 86.7751 -19.2146 49.9594 -1239.46 ENERGY: 2866900 6321.7713 12166.8012 4981.9260 251.7483 -113253.9721 1119.5938 0.9537 0.0000 35098.5128 -53312.6650 307.5113 -88411.1778 -53130.1352 308.2087 -12135.7425 8.5567 455422.8073 -2.3377 -2.8379 SMD 2867000 -23.9683 -5.09548 -23.0714 0 0 -15.328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2867000 -10673.5 137.485 595.635 137.485 -11287.1 -109.225 597.79 -110.062 -12791.2 GPRESSURE: 2867000 1502.14 -76.1357 375.595 -36.0352 895.561 36.2426 391.347 150.658 -681.331 PRESSAVG: 2867000 821.072 -104.627 37.6983 -104.627 513.492 18.8304 40.5816 14.0613 -1305.97 GPRESSAVG: 2867000 823.511 -108.963 42.4802 -101.165 502.559 16.5719 50.8348 31.973 -1303.27 TIMING: 2867000 CPU: 66696.7, 0.0233284/step Wall: 66696.7, 0.0233284/step, 20.3022 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2867000 6267.0662 12268.4620 4955.5988 251.8185 -113459.1695 1417.4831 0.6243 0.0000 35022.7872 -53275.3295 306.8479 -88298.1166 -53091.2226 307.6304 -11583.9477 572.1243 454313.5139 9.5302 7.6000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2867000 WRITING COORDINATES TO DCD FILE AT STEP 2867000 WRITING COORDINATES TO RESTART FILE AT STEP 2867000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2867000 FINISHED WRITING RESTART VELOCITIES SMD 2867100 -24.1498 -4.87442 -22.9455 0 0 -24.1453 PRESSURE: 2867100 -11504.6 -33.3838 223.972 -33.3838 -11601.2 359.99 229.202 351.141 -13747.5 GPRESSURE: 2867100 620.291 -70.1904 -98.6784 51.5779 490.355 232.002 4.49879 350.835 -1618.99 PRESSAVG: 2867100 762.147 -14.3364 146.982 -14.3364 534.932 99.0351 149.603 93.0134 -1376.92 GPRESSAVG: 2867100 758.705 -14.4582 145.613 -15.8799 533.715 97.7943 158.392 80.0697 -1368.13 ENERGY: 2867100 6358.9863 12153.7892 5063.8444 243.0729 -113352.7877 1219.0062 0.6018 0.0000 35114.9076 -53198.5793 307.6550 -88313.4869 -53009.1103 308.1134 -12284.4479 -169.4496 456020.2440 -26.6121 -25.2361 SMD 2867200 -24.0579 -4.82235 -23.2018 0 0 -6.40684 PRESSURE: 2867200 -11383.7 -20.9489 262.13 -20.9489 -12320.8 -43.6092 275.254 -44.3107 -13043.4 GPRESSURE: 2867200 768.119 54.2201 6.38813 -125.775 226.399 50.3726 105.455 33.8817 -1058.35 PRESSAVG: 2867200 815.012 -21.5436 133.47 -21.5436 561.116 40.0289 143.521 36.9159 -1296.6 GPRESSAVG: 2867200 833.663 -21.567 134.238 -27.4797 557.914 31.3596 126.783 45.9112 -1306.36 ENERGY: 2867200 6434.0657 12215.3633 5003.8066 254.1538 -113508.9092 1295.8833 0.6540 0.0000 35154.5784 -53150.4041 308.0026 -88304.9824 -52974.5781 308.7742 -12249.3085 -21.2781 455108.6977 26.5079 28.4051 SMD 2867300 -24.8464 -4.9177 -23.2422 0 0 -3.66702 PRESSURE: 2867300 -11877.4 11.8663 176.038 11.8663 -12107.5 72.1036 178.033 64.5133 -14336.9 GPRESSURE: 2867300 396.59 45.2434 119.55 99.2243 430.215 9.18096 109.99 29.2694 -2042.12 PRESSAVG: 2867300 782.504 12.0528 32.0949 12.0528 529.326 85.8481 40.0736 81.5401 -1272.86 GPRESSAVG: 2867300 768.565 7.42564 37.8362 22.261 535.815 92.5627 45.5108 86.9653 -1264.4 ENERGY: 2867300 6415.1481 12265.1365 5016.7934 277.1537 -113248.4260 969.5977 1.2290 0.0000 35138.2396 -53165.1281 307.8594 -88303.3677 -52982.4533 308.8522 -12773.9283 -405.1040 456130.7364 12.9910 13.3257 SMD 2867400 -24.3678 -4.87752 -23.1647 0 0 -9.12405 PRESSURE: 2867400 -11627.6 113.144 224.78 113.144 -12289.7 169.151 221.676 152.043 -13607.9 GPRESSURE: 2867400 571.24 179.679 252.609 40.7986 60.7545 88.9738 -41.2972 -22.2636 -1314.41 PRESSAVG: 2867400 671.242 -21.0582 172.518 -21.0582 431.847 21.819 167.089 10.2197 -1140.75 GPRESSAVG: 2867400 680.522 -14.5213 161.142 -20.6567 435.536 14.2843 173.371 4.80318 -1149.01 ENERGY: 2867400 6391.8883 12114.6699 4993.0319 257.0888 -113470.7331 1236.9834 2.3044 0.0000 35299.5985 -53175.1680 309.2731 -88474.7665 -52992.8104 308.3783 -12508.4030 -227.4706 455566.2758 -12.5524 -10.9849 SMD 2867500 -23.9652 -4.81816 -23.1313 0 0 -11.5112 PRESSURE: 2867500 -11214.5 -40.165 212.628 -40.165 -11584.9 -121.138 206.574 -132.82 -13431.2 GPRESSURE: 2867500 865.408 -93.3048 18.3797 -45.0906 831.877 -30.1598 240.569 -106.437 -1323.36 PRESSAVG: 2867500 784.523 -57.2824 92.7618 -57.2824 531.072 83.023 89.749 69.1858 -1295.82 GPRESSAVG: 2867500 785.749 -67.3568 89.166 -55.6505 530.783 89.7141 90.1967 64.6612 -1297.07 ENERGY: 2867500 6414.5135 12250.8992 5009.2727 247.5983 -113602.6401 1356.6175 1.3287 0.0000 35144.3758 -53178.0344 307.9132 -88322.4102 -52997.4100 308.4430 -12076.8651 124.6407 454925.0094 6.5905 6.4884 SMD 2867600 -24.1808 -5.02011 -22.9416 0 0 -24.7593 PRESSURE: 2867600 -11054.4 96.3398 -17.2778 96.3398 -11724.8 4.25655 -28.3056 -6.00484 -13682.7 GPRESSURE: 2867600 1165.62 194.157 -34.9855 266.883 604.382 62.4872 -126.087 -12.3313 -1149.28 PRESSAVG: 2867600 790.282 -103.154 24.3887 -103.154 504.784 53.9396 17.6476 41.8099 -1285.56 GPRESSAVG: 2867600 785.131 -87.9163 37.7629 -111.298 496.369 48.5433 15.9471 42.4792 -1279.17 ENERGY: 2867600 6367.4271 12132.9655 5001.4268 265.2974 -113327.3194 1202.2255 1.7132 0.0000 35181.8949 -53174.3689 308.2419 -88356.2638 -52988.9979 308.9386 -12153.9493 206.9047 455285.8820 3.1701 0.7762 SMD 2867700 -23.8464 -4.64359 -23.0862 0 0 -14.783 PRESSURE: 2867700 -11407.1 -159.899 -95.3163 -159.899 -11897.5 -21.7293 -94.7731 -41.3757 -13781.1 GPRESSURE: 2867700 779.75 -85.6956 -94.611 -251.399 519.76 -93.3972 -40.4022 -35.204 -1463.2 PRESSAVG: 2867700 750.157 10.1374 43.3203 10.1374 532.982 143.529 35.851 129.023 -1242.51 GPRESSAVG: 2867700 750.715 0.908397 28.9456 5.75373 536.039 138.497 41.5761 135.608 -1244.63 ENERGY: 2867700 6309.7677 12263.1899 5016.6467 265.2930 -113302.9547 1119.6807 1.6948 0.0000 35134.9491 -53191.7330 307.8306 -88326.6821 -53006.2685 308.7727 -12361.9218 -54.5645 455185.5261 13.5438 14.0422 SMD 2867800 -24.362 -4.47691 -22.9022 0 0 -27.6393 PRESSURE: 2867800 -12285 -166.872 -57.9579 -166.872 -12485.2 191.742 -66.9308 169.994 -12846.6 GPRESSURE: 2867800 303.337 -31.5497 39.9969 -26.031 -171.835 192.132 -74.4217 216.702 -936.053 PRESSAVG: 2867800 655.876 -109.201 -13.0454 -109.201 435.625 77.2586 -16.3827 56.0508 -1101.16 GPRESSAVG: 2867800 663.304 -110.204 -4.5795 -100.179 433.731 82.6418 -12.8484 51.254 -1110.19 ENERGY: 2867800 6279.8316 12227.7907 4994.5718 262.8668 -113180.4697 1059.9444 1.8775 0.0000 35259.7568 -53093.8303 308.9241 -88353.5870 -52899.9802 308.8549 -12538.9207 -268.1836 455574.5821 -3.2196 -4.3858 SMD 2867900 -24.6768 -4.26137 -23.0273 0 0 -19.0187 PRESSURE: 2867900 -11901.8 -226.841 370.767 -226.841 -11649.4 -64.709 354.286 -90.1098 -12681 GPRESSURE: 2867900 800.008 -143.916 418.881 -218.057 612.783 34.1825 253.89 12.4609 -500.907 PRESSAVG: 2867900 696.689 -125.536 36.0058 -125.536 400.076 12.4835 21.9679 -14.033 -1063.14 GPRESSAVG: 2867900 681.218 -129.039 42.7659 -134.152 401.333 14.0682 7.89457 -12.5976 -1061 ENERGY: 2867900 6336.8157 12309.7491 5054.4893 255.0931 -113414.7474 1134.5451 2.3864 0.0000 35253.5062 -53068.1625 308.8693 -88321.6687 -52880.7515 309.4004 -12077.3963 303.9614 455137.1542 11.2092 7.1823 SMD 2868000 -24.6152 -4.34369 -22.8807 0 0 -29.2748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2868000 -11989.6 18.9662 168.803 18.9662 -11705.1 356.661 171.585 333.161 -13135.1 GPRESSURE: 2868000 406.11 57.5778 95.5493 22.9733 206.179 231.076 -41.7752 144.225 -1227.16 PRESSAVG: 2868000 651.262 0.702316 94.0998 0.702316 400.695 17.3507 86.4419 -6.5974 -1063.01 GPRESSAVG: 2868000 660.133 13.1249 88.5723 -2.13014 402.866 10.7017 83.8173 -11.6273 -1062.7 TIMING: 2868000 CPU: 66720.1, 0.0233915/step Wall: 66720.1, 0.0233915/step, 20.3506 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2868000 6362.9822 12211.5933 5025.9235 265.3685 -113087.9504 936.2931 2.6441 0.0000 35201.2967 -53081.8489 308.4119 -88283.1456 -52896.0162 309.6413 -12276.5903 -204.9567 456674.9079 -3.6855 0.0997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2868000 WRITING COORDINATES TO DCD FILE AT STEP 2868000 WRITING COORDINATES TO RESTART FILE AT STEP 2868000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2868000 FINISHED WRITING RESTART VELOCITIES SMD 2868100 -24.5533 -4.25137 -22.6839 0 0 -43.0144 PRESSURE: 2868100 -11410.4 -155.535 301.72 -155.535 -11834.2 329.121 299.668 298.869 -13272.1 GPRESSURE: 2868100 794.923 -296.772 228.32 -303.444 358.42 188.731 196.51 245.127 -1083.26 PRESSAVG: 2868100 668.944 -35.6104 58.3568 -35.6104 428.165 7.05137 54.8188 -19.8669 -1094.27 GPRESSAVG: 2868100 660.445 -29.3641 63.2354 -34.838 426.018 6.08992 58.2899 -17.1086 -1088.4 ENERGY: 2868100 6321.9824 12085.8413 4961.0328 257.1179 -113310.7977 1233.4590 2.6322 0.0000 35380.5902 -53068.1419 309.9827 -88448.7321 -52882.5496 309.2048 -12172.2264 23.3599 455970.7460 0.9452 -0.6447 SMD 2868200 -24.3261 -4.51192 -22.8174 0 0 -33.8068 PRESSURE: 2868200 -11124.3 -89.9923 50.569 -89.9923 -11454.6 367.205 51.9227 342.542 -12955.1 GPRESSURE: 2868200 1031.2 -122.9 263.763 -54.2934 509.043 202.219 173.664 210.984 -1112.9 PRESSAVG: 2868200 686.676 32.2585 108.337 32.2585 564.195 89.852 107.607 62.2351 -1194.43 GPRESSAVG: 2868200 690.988 21.6739 101.264 36.8495 566.79 95.1147 118.074 68.032 -1193.54 ENERGY: 2868200 6333.5595 12141.2207 5021.6576 252.4589 -113131.6399 1200.2227 2.6328 0.0000 35121.7407 -53058.1469 307.7148 -88179.8876 -52881.7266 309.0044 -11844.6404 142.4509 456007.2066 18.8146 21.4143 LDB: ============= START OF LOAD BALANCING ============== 66769.2 LDB: ============== END OF LOAD BALANCING =============== 66769.2 SMD 2868300 -24.4685 -4.95603 -23.0309 0 0 -19.0413 PRESSURE: 2868300 -11145.2 -145.756 228.512 -145.756 -11222.3 -40.8134 224.763 -61.1429 -12955.8 GPRESSURE: 2868300 831.427 -240.268 225.324 -81.1715 774.829 -31.7186 265.719 -17.8264 -1177.33 PRESSAVG: 2868300 712.718 -95.3331 67.37 -95.3331 532.62 14.5182 66.4662 -7.97609 -1235.76 GPRESSAVG: 2868300 712.707 -101.637 72.0081 -97.6782 540.658 28.0161 50.7971 -14.989 -1244.61 ENERGY: 2868300 6418.1788 12068.9236 4973.8620 249.3646 -113333.3435 1372.9110 1.7166 0.0000 35106.5067 -53141.8801 307.5814 -88248.3868 -52960.6068 308.9011 -11774.4317 142.9737 455904.2449 3.1930 2.9188 LDB: ============= START OF LOAD BALANCING ============== 66771.5 LDB: TIME 66771.5 LOAD: AVG 1.54434 MAX 1.58686 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26166 LDB: TIME 66771.5 LOAD: AVG 1.54434 MAX 1.58686 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26166 LDB: ============== END OF LOAD BALANCING =============== 66771.5 SMD 2868400 -24.2849 -4.87659 -23.2314 0 0 -5.18463 PRESSURE: 2868400 -11872.2 116.206 -275.511 116.206 -11587.7 103.285 -270.662 86.4749 -12579.5 GPRESSURE: 2868400 556.648 -146.004 -228.332 -165.458 795.887 155.537 -138.78 259.64 -909.041 PRESSAVG: 2868400 730.442 -3.23911 -19.222 -3.23911 479.93 10.4749 -18.3635 -7.85549 -1254.09 GPRESSAVG: 2868400 730.488 2.51491 -20.8444 1.17563 479.44 7.93511 -10.2589 -0.447527 -1254.24 ENERGY: 2868400 6367.5323 12197.1900 4967.8935 233.2053 -113252.6805 1277.4197 1.1359 0.0000 35159.0217 -53049.2822 308.0415 -88208.3038 -52861.5938 308.4847 -12013.1450 147.8316 456042.0165 -14.5729 -14.7704 SMD 2868500 -24.4016 -4.67401 -23.3945 0 -0 6.08231 PRESSURE: 2868500 -12230.5 281.382 -64.3622 281.382 -12511.8 257.362 -57.9212 230.55 -13412.5 GPRESSURE: 2868500 50.4021 24.5948 -102.429 6.19806 43.6091 272.413 -188.282 196.254 -1441.4 PRESSAVG: 2868500 652.951 -22.6052 78.1405 -22.6052 432.92 36.5631 84.4292 15.5784 -1047.05 GPRESSAVG: 2868500 653.299 -17.6508 78.2052 -31.9948 436.028 31.2688 84.2243 7.21298 -1039.51 ENERGY: 2868500 6363.8654 12161.9981 5017.0535 239.4697 -113102.6273 1091.7441 1.7502 0.0000 35205.1400 -53021.6062 308.4455 -88226.7462 -52833.4869 308.7535 -12718.2498 -449.1302 456955.0786 12.9394 16.6050 SMD 2868600 -24.7989 -4.39389 -22.9223 0 0 -26.7973 PRESSURE: 2868600 -10923.8 16.2725 -100.611 16.2725 -11728.7 163.476 -97.7231 143.204 -12965.8 GPRESSURE: 2868600 920.254 -15.2864 -31.7516 -48.6768 776.466 27.7936 -123.402 89.6685 -1039.04 PRESSAVG: 2868600 699.706 -2.47111 32.4454 -2.47111 442.751 186.753 37.4804 159.034 -1108.64 GPRESSAVG: 2868600 694.866 -2.92433 25.185 4.61815 433.935 180.764 38.5869 164.845 -1106.32 ENERGY: 2868600 6376.5665 12116.8217 4948.5848 263.1608 -113097.1059 1203.5999 1.6417 0.0000 35093.3661 -53093.3643 307.4662 -88186.7304 -52909.6949 308.2885 -11872.7628 219.2270 457077.9570 11.2708 7.4951 SMD 2868700 -25.1857 -4.19502 -22.7767 0 0 -36.9871 PRESSURE: 2868700 -11053.7 -133.523 489.798 -133.523 -11573.8 -110.15 498.484 -139.233 -13211.1 GPRESSURE: 2868700 669.318 106.835 214.49 -40.0842 807.629 -38.3547 123.576 -44.1185 -1165.16 PRESSAVG: 2868700 597.299 75.011 158.884 75.011 507.092 52.4958 163.755 29.933 -1138.36 GPRESSAVG: 2868700 605.477 80.802 159.64 69.1241 501.534 55.4896 168.248 24.6754 -1136.43 ENERGY: 2868700 6325.3550 12248.2457 4921.7362 243.2348 -113160.9021 1240.7630 2.4197 0.0000 35140.8984 -53038.2492 307.8827 -88179.1476 -52856.4105 308.1117 -11946.1921 103.9297 456464.1156 -11.3243 -9.8081 SMD 2868800 -25.3523 -3.99309 -23.3335 0 -0 1.6325 PRESSURE: 2868800 -11441.7 -110.376 222.676 -110.376 -12022 99.0302 237.022 81.8891 -13288.7 GPRESSURE: 2868800 666.365 -126.97 -8.01469 -40.1581 340.697 13.3194 -214.636 -1.87913 -1374.78 PRESSAVG: 2868800 673.903 -27.6121 103.984 -27.6121 584.986 11.1996 114.762 -13.8789 -1214.79 GPRESSAVG: 2868800 669.102 -28.3449 100.346 -30.165 590.246 15.0663 111.167 -10.5412 -1217.42 ENERGY: 2868800 6330.9723 12204.5805 4952.8906 240.1016 -113059.7644 1105.1644 1.8993 0.0000 35149.9880 -53074.1678 307.9623 -88224.1558 -52888.8902 308.8068 -12250.7884 -122.5739 456354.3850 14.7001 13.9747 SMD 2868900 -24.3641 -4.48722 -22.9814 0 0 -22.898 PRESSURE: 2868900 -11434.1 -358.661 349.963 -358.661 -11408.8 428.662 368.088 426.762 -13404.7 GPRESSURE: 2868900 903.623 -219.566 341.028 20.366 793.869 261.011 171.873 299.308 -1140.18 PRESSAVG: 2868900 620.004 9.64473 172.14 9.64473 497.058 91.4399 188.127 80.7256 -1064.46 GPRESSAVG: 2868900 632.695 3.09811 179.08 27.8254 489.233 89.5218 178.608 75.3336 -1073.87 ENERGY: 2868900 6359.3271 12277.7308 4963.7125 251.3487 -113391.0289 1199.2325 1.9964 0.0000 35159.0208 -53178.6601 308.0415 -88337.6809 -52990.2318 308.7787 -12082.5625 185.7693 455578.2517 17.5332 16.0188 SMD 2869000 -23.8245 -4.70813 -22.2915 0 0 -70.9001 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2869000 -12069.1 170.584 108.154 170.584 -11706 268.849 131.06 265.917 -13317.3 GPRESSURE: 2869000 332.748 172.448 116.357 325.575 497.149 222.652 52.1189 206.047 -1320.86 PRESSAVG: 2869000 632.753 11.9111 107.837 11.9111 483.156 91.9979 125.434 90.6802 -1161.39 GPRESSAVG: 2869000 623.911 13.98 109.036 -7.64592 485.69 87.9126 130.78 101.971 -1157.18 TIMING: 2869000 CPU: 66743.5, 0.0234286/step Wall: 66743.5, 0.0234286/step, 20.3764 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2869000 6369.3064 12193.3970 4932.0909 243.7620 -113088.2674 1106.1123 1.5661 0.0000 35115.5853 -53126.4475 307.6609 -88242.0328 -52939.3338 309.0347 -12364.1218 -163.6534 456538.6512 -15.1610 -15.8591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2869000 WRITING COORDINATES TO DCD FILE AT STEP 2869000 WRITING COORDINATES TO RESTART FILE AT STEP 2869000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2869000 FINISHED WRITING RESTART VELOCITIES SMD 2869100 -23.9643 -4.37394 -23.0628 0 0 -17.3836 PRESSURE: 2869100 -11542.2 44.5713 -18.3505 44.5713 -11549.9 122.973 -10.5936 114.305 -13129.3 GPRESSURE: 2869100 599.096 58.2298 89.6233 235.438 523.748 -21.0556 56.5272 -22.3224 -1354.21 PRESSAVG: 2869100 554.742 0.106373 127.473 0.106373 514.292 83.5231 144.489 76.8578 -1106.44 GPRESSAVG: 2869100 553.691 6.10369 128.259 9.02223 509.897 93.6 140.749 68.7585 -1109.8 ENERGY: 2869100 6349.8510 12157.0744 4909.0288 242.5526 -112961.0723 990.7531 1.3754 0.0000 35173.9303 -53136.5068 308.1721 -88310.4371 -52950.2929 307.8577 -12073.7703 -77.1232 456318.3787 -12.4689 -15.4031 SMD 2869200 -24.1904 -4.13554 -23.305 0 0 -0.622219 PRESSURE: 2869200 -11456.4 134.491 120.999 134.491 -11779 241.937 128.657 227.721 -13231.2 GPRESSURE: 2869200 759.207 127.742 94.4903 33.8791 311.032 154.907 225.844 129.195 -1402.55 PRESSAVG: 2869200 682.857 68.0236 -19.5294 68.0236 573.832 76.9886 -14.5066 65.4474 -1216.03 GPRESSAVG: 2869200 684.556 60.0433 -27.7907 70.0805 576.626 62.929 -10.7495 65.1844 -1211.72 ENERGY: 2869200 6415.9443 12176.7836 4950.2636 229.3094 -113204.6027 986.0498 1.5493 0.0000 35355.8790 -53088.8239 309.7662 -88444.7028 -52909.2487 309.3326 -12155.5482 -110.7702 455732.9967 13.5533 16.4890 SMD 2869300 -24.666 -4.04569 -22.6666 0 0 -45.0524 PRESSURE: 2869300 -10804.1 161.059 -68.7665 161.059 -11659.2 188.695 -59.7571 183.745 -13436 GPRESSURE: 2869300 1315.57 46.0866 51.686 55.2501 406.395 13.882 -127.514 -43.3572 -1198.68 PRESSAVG: 2869300 693.887 95.4526 -35.6529 95.4526 418.749 169.635 -24.7131 160.371 -1106.37 GPRESSAVG: 2869300 687.095 86.1147 -27.5876 92.9869 428.088 176.552 -21.2747 165.019 -1102.54 ENERGY: 2869300 6363.2012 12134.7638 4936.5019 246.1337 -113006.7958 1137.7399 1.6954 0.0000 35128.6275 -53058.1326 307.7752 -88186.7600 -52870.6261 308.6581 -11966.4406 174.4281 455158.6973 2.0896 4.2134 SMD 2869400 -24.7139 -4.1671 -22.2327 0 0 -75.2661 PRESSURE: 2869400 -11293.7 -236.302 325.428 -236.302 -11279.6 9.95137 337.561 10.113 -13144.7 GPRESSURE: 2869400 1023.55 -65.3102 356.456 -177.934 744.248 -26.3252 79.9515 79.2019 -1117.98 PRESSAVG: 2869400 769.868 -135.698 64.3964 -135.698 416.168 104.754 76.457 101.414 -1114.49 GPRESSAVG: 2869400 764.358 -125.73 63.6209 -127.428 413.415 108.375 71.9134 87.2706 -1112.86 ENERGY: 2869400 6383.3986 12188.2147 4926.4115 238.8750 -113065.7128 1112.0953 0.9921 0.0000 35186.4799 -53029.2457 308.2821 -88215.7256 -52847.5432 308.4577 -11905.9920 216.6061 456118.2221 23.8481 21.6369 SMD 2869500 -24.8489 -3.82304 -22.8532 0 0 -32.2268 PRESSURE: 2869500 -12095.9 -74.7091 2.74197 -74.7091 -11797 8.35928 20.0069 0.0262309 -12802.7 GPRESSURE: 2869500 262.588 -114.568 149.406 74.2778 320.927 -93.2763 -19.0007 97.0193 -1024.86 PRESSAVG: 2869500 589.438 -126.027 112.075 -126.027 528.088 32.2903 130.567 31.0129 -1140.87 GPRESSAVG: 2869500 595.944 -113.389 113.412 -132.342 520.143 33.4694 135.937 41.4705 -1150.46 ENERGY: 2869500 6485.7411 12042.5276 4960.3206 249.4246 -113296.4286 1342.6957 0.7575 0.0000 35191.3384 -53023.6230 308.3246 -88214.9614 -52845.1058 308.7161 -12231.8726 -147.1147 456407.0744 -7.7817 -11.4584 SMD 2869600 -24.6664 -3.51949 -23.4236 0 -0 7.33383 PRESSURE: 2869600 -11595.1 -116.403 222.703 -116.403 -11785.1 249.692 235.093 237.403 -12448.9 GPRESSURE: 2869600 815.849 -11.2399 249.002 83.3317 335.16 117.482 163.952 114.121 -648.716 PRESSAVG: 2869600 647.555 -68.151 87.5826 -68.151 535.097 38.3677 102.55 26.6615 -1038.08 GPRESSAVG: 2869600 648.522 -87.3111 81.2479 -68.419 538.749 38.37 96.7627 17.8957 -1031.84 ENERGY: 2869600 6355.7209 12205.2065 4964.5801 250.6881 -113380.3178 1320.7943 1.5880 0.0000 35271.8277 -53009.9121 309.0298 -88281.7398 -52828.3183 308.9098 -11943.0105 167.4307 456773.6435 48.1922 51.8121 SMD 2869700 -24.3753 -3.86434 -23.1567 0 0 -11.2788 PRESSURE: 2869700 -11410.2 -92.8414 -8.52536 -92.8414 -11475 -167.747 3.67724 -175.71 -12987.8 GPRESSURE: 2869700 683.714 15.599 185.736 86.5145 508.252 -182.786 134.913 -107.13 -719.986 PRESSAVG: 2869700 741.531 -56.33 84.9342 -56.33 419.891 59.1308 97.9147 48.5299 -1111.89 GPRESSAVG: 2869700 742.211 -37.8753 82.0372 -56.5458 427.885 65.8226 101.837 57.901 -1114.18 ENERGY: 2869700 6452.2375 12227.1271 5005.5263 246.1489 -113497.2591 1340.3296 1.9270 0.0000 35103.9288 -53120.0339 307.5588 -88223.9628 -52937.0551 308.7476 -11957.6492 157.3267 455943.0152 16.5119 18.6385 SMD 2869800 -24.4617 -4.19695 -22.638 0 0 -47.3867 PRESSURE: 2869800 -11632.1 -188.089 285.715 -188.089 -12068.4 -7.69465 305.714 -23.4842 -13598.7 GPRESSURE: 2869800 295.804 -254.449 360.252 -69.9105 66.8103 -49.5295 330.73 -168.808 -1374.71 PRESSAVG: 2869800 752.774 -106.691 75.0363 -106.691 446.916 38.3616 91.2261 25.102 -1121.45 GPRESSAVG: 2869800 747.463 -120.444 88.5382 -102.446 443.984 30.0487 86.7772 22.4896 -1113.87 ENERGY: 2869800 6454.0027 12090.6282 4929.3710 247.5418 -113302.0049 1160.6310 2.9167 0.0000 35205.2759 -53211.6376 308.4467 -88416.9136 -53026.4226 308.7232 -12433.0360 -337.3638 455169.3904 26.0802 25.8587 SMD 2869900 -24.3948 -4.37896 -22.5873 0 0 -50.9799 PRESSURE: 2869900 -10976.9 -136.743 246.888 -136.743 -11922.9 101.933 271.387 99.0467 -13490.1 GPRESSURE: 2869900 1085.21 -15.3507 64.0219 26.7149 607.13 153.441 71.6623 145.109 -1250.23 PRESSAVG: 2869900 772.171 -38.5124 74.7442 -38.5124 408.601 66.4858 95.1384 58.3494 -1187.32 GPRESSAVG: 2869900 772.846 -36.2099 72.9908 -41.5241 405.457 67.9746 100.735 62.4201 -1186.28 ENERGY: 2869900 6405.2740 12170.9269 4921.9103 252.9877 -113561.8874 1092.5121 2.0682 0.0000 35443.0939 -53273.1144 310.5303 -88716.2082 -53079.3641 308.8514 -12129.9770 147.3701 455298.2049 -2.1829 -2.6589 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2870000 -24.2904 -4.12309 -23.0802 0 0 -16.8021 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2870000 -11558.5 30.2278 397.521 30.2278 -11696.6 201.64 410.675 201.872 -13808.6 GPRESSURE: 2870000 453.8 118.284 298.46 141.018 479.996 129.999 354.208 376.986 -1636.55 PRESSAVG: 2870000 739.423 6.81575 163.442 6.81575 571.553 123.318 183.809 121.946 -1323.03 GPRESSAVG: 2870000 741.678 13.6535 153.478 -4.07743 574.023 117.038 177.384 114.95 -1327.94 TIMING: 2870000 CPU: 66767, 0.0234148/step Wall: 66767, 0.0234148/step, 20.3579 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870000 6424.5146 12268.9466 5018.7202 236.7891 -113252.7348 972.3468 0.4538 0.0000 35104.3016 -53226.6622 307.5621 -88330.9638 -53044.4878 308.7880 -12354.5547 -234.2497 455496.8282 -4.0178 -4.0805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2870000 WRITING COORDINATES TO DCD FILE AT STEP 2870000 WRITING COORDINATES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART VELOCITIES SMD 2870100 -24.7097 -3.88046 -23.5494 0 -0 15.7297 PRESSURE: 2870100 -11909.2 98.6732 157.286 98.6732 -11282.4 405.213 157.934 411.473 -14045.2 GPRESSURE: 2870100 261.218 20.6255 67.9202 204.138 791.661 343.655 216.109 250.724 -1648.54 PRESSAVG: 2870100 763.181 -13.5435 166.305 -13.5435 634.589 124.308 171.444 128.437 -1402.43 GPRESSAVG: 2870100 766.586 -21.5771 181.177 -8.32127 627.309 140.464 169.294 131.239 -1404.5 ENERGY: 2870100 6409.6018 12156.9964 5024.7524 250.7722 -113013.8030 899.0696 0.5249 0.0000 35099.3143 -53172.7713 307.5184 -88272.0856 -52987.6188 308.4004 -12412.2631 -198.5541 456290.4511 -1.5528 -3.5362 SMD 2870200 -24.1843 -3.57633 -22.9839 0 0 -23.6305 PRESSURE: 2870200 -11686.7 107.057 -348.689 107.057 -11595.1 418.108 -347.627 422.862 -13940.7 GPRESSURE: 2870200 805.823 -18.0766 -36.5084 122.349 564.449 267.588 81.727 274.388 -1518.34 PRESSAVG: 2870200 636.901 -28.8672 41.6679 -28.8672 685.89 123.106 42.1758 130.268 -1300.87 GPRESSAVG: 2870200 636.671 -28.3451 34.3578 -25.7712 688.36 114.006 53.5403 128.06 -1297.16 ENERGY: 2870200 6438.4330 12163.8910 5023.8761 257.3587 -113300.1685 1036.5308 1.4678 0.0000 35196.6630 -53181.9482 308.3713 -88378.6111 -52995.8651 309.4044 -12407.5084 -49.3546 454873.6640 7.3055 9.2918 SMD 2870300 -24.3473 -3.33018 -22.7986 0 0 -36.5759 PRESSURE: 2870300 -11568.7 -39.3722 -175.015 -39.3722 -11463.8 270.743 -167.534 281.449 -13742.5 GPRESSURE: 2870300 610.162 36.5229 -80.0955 -182.29 588.253 311.041 101.984 79.4499 -1384.72 PRESSAVG: 2870300 694.004 -4.99171 -7.11814 -4.99171 664.766 177.259 -4.25173 185.614 -1355.75 GPRESSAVG: 2870300 695.576 -8.25758 -16.0341 -6.11729 672.944 174.389 -7.19245 186.051 -1368.09 ENERGY: 2870300 6443.8040 12221.6110 4942.8241 252.1145 -113216.5159 1020.3017 1.2000 0.0000 35127.4056 -53207.2550 307.7645 -88334.6606 -53022.7472 308.6996 -12258.3319 -62.1006 455415.0092 1.0055 0.1424 SMD 2870400 -24.3894 -3.66926 -22.9782 0 0 -24.1656 PRESSURE: 2870400 -11430.8 248.622 -456.172 248.622 -10625.2 97.1453 -437.107 101.585 -13622.9 GPRESSURE: 2870400 802.62 175.827 -280.819 140.7 1217.12 46.2737 -236.054 123.481 -1062.1 PRESSAVG: 2870400 739.149 28.4706 -22.9355 28.4706 700.147 -12.1299 -7.70526 -4.92165 -1403.32 GPRESSAVG: 2870400 735.659 28.1825 -10.9773 24.5061 692.037 -9.58384 -6.63709 -1.80726 -1393.87 ENERGY: 2870400 6340.7428 12139.2333 5010.2486 247.7530 -113284.1836 1230.3856 1.4754 0.0000 35051.5576 -53262.7874 307.0999 -88314.3449 -53076.4440 307.9455 -11892.9659 319.2132 455545.9797 11.9936 11.2754 SMD 2870500 -24.7229 -3.77431 -23.1945 0 0 -9.20743 PRESSURE: 2870500 -12016.2 -202.17 194.403 -202.17 -11694.8 -35.776 217.315 -30.7799 -13651.9 GPRESSURE: 2870500 290.154 -14.1528 247.98 38.7207 417.166 -124.435 156.352 -71.7709 -1412.5 PRESSAVG: 2870500 635.943 -43.0348 35.9017 -43.0348 700.217 119.971 56.079 123.418 -1380.39 GPRESSAVG: 2870500 641.472 -38.5183 36.9172 -35.2788 697.715 114.88 54.3887 114.161 -1381.48 ENERGY: 2870500 6382.9256 12015.8818 4966.1716 267.8911 -113118.3291 1064.5847 1.5430 0.0000 35225.6541 -53193.6771 308.6253 -88419.3313 -53012.0215 307.8060 -12454.3177 -235.0605 456249.4141 -14.7430 -14.0966 SMD 2870600 -25.289 -4.0263 -22.8817 0 0 -31.0119 PRESSURE: 2870600 -11656.8 1.96765 201.811 1.96765 -10924.2 191.167 218.148 193.707 -13263.5 GPRESSURE: 2870600 877.19 110.091 177.391 181.441 1158.7 58.5335 248.313 115.185 -1017.89 PRESSAVG: 2870600 627.945 -4.617 78.5422 -4.617 721.895 -14.031 98.2592 -11.9808 -1300.98 GPRESSAVG: 2870600 621.605 -5.09498 70.9458 -8.61715 722.048 -22.15 100.652 -2.18097 -1296.8 ENERGY: 2870600 6336.5539 12229.5588 4945.0831 273.1966 -113548.9286 1346.0105 1.4364 0.0000 35249.6794 -53167.4099 308.8358 -88417.0893 -52984.3957 309.4941 -11948.1760 339.3305 455107.4823 16.2855 15.6160 SMD 2870700 -25.4155 -4.23039 -23.1522 0 0 -12.2865 PRESSURE: 2870700 -12229.8 -221.819 385.831 -221.819 -11925.5 149.171 390.961 144.79 -14114.6 GPRESSURE: 2870700 183.899 -150.841 231.842 9.54093 189.887 75.6935 430.613 81.9689 -1805.02 PRESSAVG: 2870700 652.335 5.65497 38.4013 5.65497 686.148 -6.41621 48.4594 -7.60642 -1260.15 GPRESSAVG: 2870700 646.853 -0.787271 37.4561 -0.799583 689.203 1.49038 45.3281 -4.52246 -1264.73 ENERGY: 2870700 6373.1876 12097.3872 4975.8221 238.3670 -112962.0049 954.7614 0.8164 0.0000 35015.3680 -53306.2951 306.7829 -88321.6631 -53125.7406 308.3466 -12756.6376 -477.0780 457550.0110 26.1096 23.7746 SMD 2870800 -25.1154 -4.4914 -23.2331 0 0 -6.73343 PRESSURE: 2870800 -11455.8 -325.026 3.09811 -325.026 -11246.6 0.821671 10.6325 5.91478 -13099.4 GPRESSURE: 2870800 955.862 -253.755 28.1536 -166.78 920.251 -152.751 -63.6072 -164.387 -985.31 PRESSAVG: 2870800 630.248 -73.2354 89.5882 -73.2354 672.624 115.865 98.4706 117.16 -1248.65 GPRESSAVG: 2870800 635.637 -61.5778 93.8887 -63.4439 666.467 112.327 98.3617 118.901 -1252.92 ENERGY: 2870800 6389.3829 12083.1036 4962.1381 254.8792 -113407.4421 1233.6468 0.9601 0.0000 35107.1073 -53376.2241 307.5866 -88483.3314 -53194.4130 307.8139 -11933.9376 296.9341 455611.2947 18.0749 16.3959 SMD 2870900 -25.1651 -4.46729 -22.9254 0 0 -28.1829 PRESSURE: 2870900 -11242.4 12.7579 338.563 12.7579 -10995.7 529.656 344.491 532.588 -12982.6 GPRESSURE: 2870900 867.054 -66.7852 276.943 -108.141 1091.72 316.127 276.936 370.823 -955.112 PRESSAVG: 2870900 637.151 -49.6778 126.016 -49.6778 635.092 136.577 139.288 139.308 -1312.46 GPRESSAVG: 2870900 645.134 -53.8037 135.367 -56.6376 638.454 144.097 133.301 132.065 -1317.2 ENERGY: 2870900 6325.8695 12148.7315 4963.1931 259.0620 -113319.2856 1215.9119 0.7523 0.0000 35034.8024 -53370.9629 306.9531 -88405.7653 -53192.8964 307.0707 -11740.2042 334.5525 455685.9086 -13.4069 -11.2039 SMD 2871000 -24.5385 -4.5552 -23.0651 0 0 -18.5465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2871000 -11686.5 115.279 52.4969 115.279 -11157.7 255.551 65.3576 246.123 -13416.3 GPRESSURE: 2871000 487.345 243.25 65.0513 90.5628 710.964 165.086 -174.207 174.033 -1570.94 PRESSAVG: 2871000 671.653 -79.7079 66.7816 -79.7079 699.251 51.8041 71.8879 50.7863 -1335.13 GPRESSAVG: 2871000 667.076 -73.9787 50.8945 -74.1868 703.178 54.8883 84.3665 53.7446 -1322.15 TIMING: 2871000 CPU: 66790.2, 0.0232452/step Wall: 66790.2, 0.0232452/step, 20.2039 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2871000 6270.9482 12101.9473 5023.6425 244.3665 -113410.8308 1335.5024 1.2667 0.0000 34966.4173 -53466.7399 306.3540 -88433.1572 -53288.2771 307.4469 -12086.8704 -124.2103 456053.6891 11.9246 16.0338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2871000 WRITING COORDINATES TO DCD FILE AT STEP 2871000 WRITING COORDINATES TO RESTART FILE AT STEP 2871000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2871000 FINISHED WRITING RESTART VELOCITIES SMD 2871100 -24.2333 -4.54715 -22.8484 0 0 -33.6701 PRESSURE: 2871100 -11544 40.8661 245.965 40.8661 -11644.3 -39.1882 261.384 -47.7757 -12992.5 GPRESSURE: 2871100 849.901 110.446 228.935 -147.97 794.442 45.8031 -3.79639 -126.957 -824.425 PRESSAVG: 2871100 621.957 -66.3515 -15.4536 -66.3515 691.113 122.763 -2.68253 112.055 -1302.61 GPRESSAVG: 2871100 624.333 -69.2272 -6.63113 -60.7543 696.091 120.716 -12.1124 115.5 -1303.48 ENERGY: 2871100 6300.9318 12119.0641 5036.3892 255.7950 -113332.0758 1095.1398 1.9999 0.0000 34969.8678 -53552.8882 306.3842 -88522.7560 -53372.0508 307.3135 -12060.2852 273.3061 456187.3793 3.4853 5.6480 SMD 2871200 -24.2531 -4.58353 -22.7299 0 0 -41.9698 PRESSURE: 2871200 -11457.4 -12.2753 118.01 -12.2753 -12017.9 129.602 138.477 121.048 -13333.9 GPRESSURE: 2871200 708.552 -85.0215 -124.044 -102.079 501.019 -35.6234 -52.6959 -85.8577 -1285.09 PRESSAVG: 2871200 640.983 36.4957 174.872 36.4957 638.171 96.7475 193.322 88.6301 -1281.84 GPRESSAVG: 2871200 639.745 27.551 172.766 25.3206 628.902 94.483 186.072 86.7461 -1277.77 ENERGY: 2871200 6300.3569 12067.1270 5022.6185 249.3497 -113285.3024 1065.2414 1.6653 0.0000 34977.7506 -53601.1931 306.4533 -88578.9437 -53418.4330 306.2100 -12269.7343 -25.1719 456380.6870 -0.8964 -3.0418 SMD 2871300 -24.0911 -4.92811 -22.7055 0 0 -43.7368 PRESSURE: 2871300 -11642.6 -107.646 181.911 -107.646 -12134.7 309.002 207.001 296.996 -13658.2 GPRESSURE: 2871300 720.41 24.5613 -141.551 -228.257 303.127 68.9683 76.6797 198.057 -1323.25 PRESSAVG: 2871300 721.945 -59.1688 55.7888 -59.1688 655.381 111.779 76.0848 101.983 -1422.2 GPRESSAVG: 2871300 726.867 -62.2259 54.4313 -52.6747 658.854 108.647 82.963 98.5659 -1428.15 ENERGY: 2871300 6316.5319 12149.8131 4995.4699 246.8244 -113506.7579 1297.4978 1.1713 0.0000 34862.8667 -53636.5827 305.4468 -88499.4494 -53459.6701 306.1447 -12478.5041 -99.9049 455929.9289 -14.9584 -14.1421 SMD 2871400 -24.3116 -5.22016 -22.8146 0 0 -36.2282 PRESSURE: 2871400 -11624.1 -19.1834 -24.7105 -19.1834 -12239.2 339.046 -0.700908 330.25 -13763.5 GPRESSURE: 2871400 636.934 102.369 5.22885 83.5253 183.916 177.748 -16.0504 156.328 -1361.7 PRESSAVG: 2871400 701.75 -70.128 8.59849 -70.128 609.438 46.1546 31.4641 34.8475 -1259.57 GPRESSAVG: 2871400 693.583 -63.5999 12.8956 -72.9281 602.935 59.9349 29.7163 32.833 -1256.82 ENERGY: 2871400 6361.4073 12089.4666 5047.2029 267.9762 -113187.4147 1005.4320 1.4438 0.0000 34787.2333 -53627.2525 304.7841 -88414.4858 -53455.6333 306.8813 -12542.2746 -180.2828 456160.2674 17.2064 13.2340 SMD 2871500 -24.4117 -4.85838 -23.2154 0 0 -8.44993 PRESSURE: 2871500 -11427.7 -6.21392 177.383 -6.21392 -12260.9 385.336 193.221 382.572 -13890.4 GPRESSURE: 2871500 587.734 20.4939 -38.0168 109.511 167.146 392.879 -104.448 281.592 -1868.38 PRESSAVG: 2871500 734.714 -82.8109 43.592 -82.8109 641.526 75.4561 63.7969 68.6011 -1329.95 GPRESSAVG: 2871500 736.344 -74.8808 38.8947 -83.6976 635.168 72.8418 64.8858 69.4854 -1330.68 ENERGY: 2871500 6237.7687 12054.0795 5082.2473 254.3936 -113218.6339 1175.1501 0.7024 0.0000 34884.7678 -53529.5243 305.6386 -88414.2921 -53341.4812 306.9435 -12526.3006 -371.1676 456455.8222 15.4307 13.6093 SMD 2871600 -24.5965 -4.70487 -22.9866 0 0 -24.4142 PRESSURE: 2871600 -10982.4 75.1891 440.623 75.1891 -11708.7 -171.174 448.257 -179.816 -13523.9 GPRESSURE: 2871600 1084.83 97.9884 152.422 2.26706 458.985 -109.206 134.943 -84.1116 -1230.08 PRESSAVG: 2871600 884.482 -22.5985 37.9314 -22.5985 501.739 9.83616 49.4111 2.29748 -1331.08 GPRESSAVG: 2871600 876.22 -33.4591 38.7926 -25.0831 506.716 5.86446 44.3809 12.8169 -1334.83 ENERGY: 2871600 6167.3835 12143.3835 5092.4757 274.2421 -113521.3874 1195.3262 0.8309 0.0000 35146.4858 -53501.2597 307.9316 -88647.7455 -53314.6979 307.1786 -12071.6681 104.5789 455651.0546 18.3814 16.0347 SMD 2871700 -24.1091 -4.68617 -23.1537 0 0 -12.8754 PRESSURE: 2871700 -10893.6 -217.948 -44.0787 -217.948 -10890 -332.863 -36.54 -343.709 -12767.5 GPRESSURE: 2871700 1246.94 -36.9704 24.4578 -79.4525 995.744 -23.6719 -33.0612 103.029 -756.438 PRESSAVG: 2871700 647.565 19.2526 7.37309 19.2526 533.245 -53.5085 16.9564 -65.6218 -1256.16 GPRESSAVG: 2871700 657.642 10.4205 7.61886 26.83 535.596 -56.8241 23.8602 -69.3198 -1252.99 ENERGY: 2871700 6289.6066 12188.6727 4996.6301 256.0289 -113492.1073 1351.1266 0.3681 0.0000 34790.0320 -53619.6423 304.8086 -88409.6743 -53440.8434 305.8560 -11517.0355 495.4159 455630.4786 -25.1165 -19.9184 SMD 2871800 -24.2863 -4.59569 -22.7456 0 0 -41.2969 PRESSURE: 2871800 -11919.8 -241.56 57.486 -241.56 -11513.3 -31.5825 73.4173 -41.6138 -13638.6 GPRESSURE: 2871800 346.794 -27.363 42.02 57.4126 276.295 120.256 -16.9077 51.7122 -1660.5 PRESSAVG: 2871800 647.297 52.3817 -23.3471 52.3817 598.207 -153.368 -8.24562 -161 -1203.81 GPRESSAVG: 2871800 652.771 65.2327 -19.7567 42.2379 595.339 -150.039 -14.8035 -162.341 -1203.61 ENERGY: 2871800 6337.5901 11961.2804 4990.0789 248.1022 -113231.6782 1079.1051 1.0610 0.0000 35086.5803 -53527.8802 307.4068 -88614.4605 -53349.5007 307.4460 -12357.2158 -345.8039 456349.8310 13.8962 14.8346 SMD 2871900 -24.4281 -4.68085 -23.0782 0 0 -18.2606 PRESSURE: 2871900 -11548.4 -0.433814 -151.286 -0.433814 -11436.1 313.498 -127.741 302.81 -13703.4 GPRESSURE: 2871900 862.908 -5.70038 -33.6167 144.688 796.177 149.771 -91.7082 163.277 -1333.26 PRESSAVG: 2871900 682.547 -17.9033 25.2867 -17.9033 621.444 -3.64269 45.3113 -16.4691 -1345.73 GPRESSAVG: 2871900 678.433 -22.0746 22.1641 -8.12086 623.243 -10.4442 47.9044 -25.7652 -1348.21 ENERGY: 2871900 6249.5724 12214.1004 4980.9717 257.6805 -113755.1413 1265.0475 2.1431 0.0000 35333.2345 -53452.3914 309.5678 -88785.6259 -53263.9154 308.1176 -12229.3274 108.6091 454409.7352 -13.9143 -15.5113 SMD 2872000 -24.7571 -4.96343 -23.0278 0 0 -21.833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2872000 -11727 141.992 117.142 141.992 -10985.4 223.424 131.024 212.47 -13327.1 GPRESSURE: 2872000 803.314 63.0438 94.1023 116.701 971.094 -140.636 240.348 -9.55902 -975.727 PRESSAVG: 2872000 570.614 -78.7931 -27.1527 -78.7931 623.553 -28.0185 -7.91146 -38.7504 -1243.32 GPRESSAVG: 2872000 574.397 -73.1815 -20.1136 -95.9286 626.058 -12.6364 0.320571 -36.1192 -1243.62 TIMING: 2872000 CPU: 66813.5, 0.0233106/step Wall: 66813.5, 0.0233106/step, 20.2543 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2872000 6286.9437 12134.1446 4997.7955 273.8786 -113519.3835 1223.5737 1.4151 0.0000 35097.2297 -53504.4028 307.5001 -88601.6324 -53322.1057 307.8750 -12013.1806 266.2270 454316.6632 -16.3830 -14.3873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2872000 WRITING COORDINATES TO DCD FILE AT STEP 2872000 WRITING COORDINATES TO RESTART FILE AT STEP 2872000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2872000 FINISHED WRITING RESTART VELOCITIES SMD 2872100 -24.7913 -4.8134 -23.0051 0 0 -23.4772 PRESSURE: 2872100 -11529.6 232.298 -95.9407 232.298 -11102.9 282.594 -89.0019 274.968 -13409.3 GPRESSURE: 2872100 702.153 7.17187 7.41503 -102.446 772.909 -3.92064 -20.1938 -86.3942 -1256.88 PRESSAVG: 2872100 759.876 -63.1147 58.6918 -63.1147 515.912 66.5066 68.6444 56.4163 -1206.54 GPRESSAVG: 2872100 753.131 -80.7927 57.1204 -59.1035 516.838 55.6967 58.4845 60.9192 -1202.6 ENERGY: 2872100 6188.1758 12160.4340 5014.2454 259.7731 -113419.2515 1180.0698 0.8999 0.0000 35120.4661 -53495.1875 307.7037 -88615.6536 -53309.1201 307.2923 -12013.9006 72.7281 454391.2578 23.0810 22.4580 SMD 2872200 -24.8561 -4.36333 -22.8542 0 0 -34.0316 PRESSURE: 2872200 -11533.9 195.596 -117.596 195.596 -11714.8 -145.921 -114.04 -144.678 -13431.4 GPRESSURE: 2872200 894.085 -27.7862 -38.192 38.5981 587.308 -194.123 -113.592 -140.127 -1048.43 PRESSAVG: 2872200 679.131 -53.9673 -32.5546 -53.9673 587.515 113.841 -26.5912 111.61 -1336.55 GPRESSAVG: 2872200 677.558 -38.1837 -44.5087 -56.6712 588.057 110.697 -13.1901 109.421 -1329.86 ENERGY: 2872200 6272.9416 12112.6117 4999.5507 245.3350 -113311.4551 1064.9792 0.8506 0.0000 35129.8904 -53485.2960 307.7863 -88615.1864 -53299.6389 307.5390 -12226.7292 144.3217 454918.8127 -23.3007 -21.4153 LDB: ============= START OF LOAD BALANCING ============== 66862.6 LDB: ============== END OF LOAD BALANCING =============== 66862.6 SMD 2872300 -24.4755 -4.33592 -22.9685 0 0 -26.1557 PRESSURE: 2872300 -11313.9 -73.9841 -124.498 -73.9841 -11114 -207.849 -125.598 -205.732 -13135.8 GPRESSURE: 2872300 874.027 -240.779 17.7981 -69.8412 930.163 41.5986 39.3908 51.2017 -871.608 PRESSAVG: 2872300 718.441 -32.8105 54.4297 -32.8105 504.488 67.0293 59.2709 72.2351 -1271.62 GPRESSAVG: 2872300 717.951 -38.0781 61.8367 -10.834 501.627 73.0354 49.9314 74.5945 -1279.02 ENERGY: 2872300 6314.1022 12154.4165 5005.0135 249.4576 -113330.7074 1192.6069 2.2484 0.0000 34961.2559 -53451.6063 306.3088 -88412.8623 -53278.2010 307.8273 -11854.5680 310.8608 454618.8728 -16.2293 -19.8147 LDB: ============= START OF LOAD BALANCING ============== 66864.9 LDB: TIME 66864.9 LOAD: AVG 1.54549 MAX 1.58072 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26193 LDB: TIME 66864.9 LOAD: AVG 1.54549 MAX 1.58072 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26193 LDB: ============== END OF LOAD BALANCING =============== 66864.9 SMD 2872400 -24.5098 -4.62118 -22.719 0 0 -43.5646 PRESSURE: 2872400 -11484 125.637 -217.061 125.637 -11619.5 80.2509 -212.884 77.5621 -13574.3 GPRESSURE: 2872400 539.436 -27.0934 97.048 66.4002 471.045 207.992 -19.235 59.4739 -1278.96 PRESSAVG: 2872400 711.037 -39.7415 54.0929 -39.7415 644.596 175.698 55.1476 175.42 -1297.74 GPRESSAVG: 2872400 710.065 -29.8316 56.8573 -58.5425 646.807 164.162 57.9238 183.994 -1297.53 ENERGY: 2872400 6268.9421 12204.4814 5050.9184 254.6363 -113250.6629 1017.7873 1.3610 0.0000 34978.0636 -53474.4727 306.4560 -88452.5363 -53292.7052 307.8866 -12225.9366 -89.4928 455323.7688 19.2985 19.7821 SMD 2872500 -24.7391 -4.94102 -23.0785 0 0 -18.6516 PRESSURE: 2872500 -11589.5 335.108 -108.785 335.108 -11426.1 80.0592 -97.9721 63.6649 -13180.9 GPRESSURE: 2872500 804.805 183.092 80.6273 128.403 795.752 235.109 53.3012 175.487 -1008.77 PRESSAVG: 2872500 659.475 -5.44886 101.033 -5.44886 590.024 101.308 106.992 92.084 -1241.07 GPRESSAVG: 2872500 656.28 -18.2254 107.009 2.7624 595.621 107.21 95.9316 77.9856 -1237.82 ENERGY: 2872500 6215.3942 12255.8989 5062.6693 228.3393 -113145.3427 922.1844 1.4374 0.0000 35064.0565 -53395.3627 307.2095 -88459.4192 -53214.7639 307.7759 -12065.4908 197.2638 455515.7218 2.8106 4.6955 SMD 2872600 -24.4585 -5.07111 -23.1362 0 0 -14.7171 PRESSURE: 2872600 -11578.1 -162.062 -199.611 -162.062 -12505.1 -373.546 -197.287 -384.464 -13680.6 GPRESSURE: 2872600 516.513 -92.9128 -107.857 -117.763 -291.121 -303.771 101.677 80.3101 -1453.71 PRESSAVG: 2872600 748.631 -44.7517 70.7333 -44.7517 415.42 75.7716 73.1417 60.9932 -1124.59 GPRESSAVG: 2872600 747.511 -37.5009 62.3316 -43.1062 404.509 79.0767 81.4318 49.7743 -1123.41 ENERGY: 2872600 6357.4702 12146.8183 5029.9196 238.2264 -113184.0615 878.8311 1.5135 0.0000 35278.7815 -53252.5008 309.0907 -88531.2823 -53069.1316 308.1539 -12587.9431 -409.4401 456202.3682 13.1524 9.5374 SMD 2872700 -24.3487 -4.74238 -23.1878 0 0 -11.2024 PRESSURE: 2872700 -11357.9 -238.649 -42.5588 -238.649 -12281 -139.716 -37.6651 -143.736 -13439.4 GPRESSURE: 2872700 628.219 -78.7213 -41.7326 -137.92 221.336 -200.994 -47.8254 -44.1234 -1505.34 PRESSAVG: 2872700 722.604 -65.9291 58.9919 -65.9291 440.523 39.8184 65.3778 31.7991 -1115.34 GPRESSAVG: 2872700 728.068 -69.9492 58.6526 -67.1998 443.209 29.8298 73.8953 46.426 -1114.28 ENERGY: 2872700 6249.5021 12368.1273 5026.5710 242.6459 -113230.5371 905.3444 1.0085 0.0000 35153.4174 -53283.9205 307.9924 -88437.3379 -53099.1330 308.3363 -12359.4493 -218.5952 456061.9154 15.9292 18.9977 SMD 2872800 -24.7329 -4.73945 -22.8292 0 0 -36.1821 PRESSURE: 2872800 -11373 -302.381 367.625 -302.381 -11744.9 -349.274 378.82 -355.568 -13444.5 GPRESSURE: 2872800 677.719 -244.315 39.2935 -230.082 599.837 -289.252 262.879 -282.326 -1324.82 PRESSAVG: 2872800 732.047 -73.6286 83.7436 -73.6286 519.934 -76.3554 92.5727 -79.471 -1258.15 GPRESSAVG: 2872800 737.171 -66.3082 85.7311 -69.1098 521.2 -69.5656 93.1561 -77.4672 -1258.22 ENERGY: 2872800 6348.2249 12324.8832 5086.9901 222.4002 -113544.6374 1213.8861 1.1703 0.0000 35063.2691 -53283.8134 307.2026 -88347.0825 -53101.9964 309.1043 -12187.4630 -15.7556 455485.5308 -2.0550 0.0502 SMD 2872900 -24.8377 -4.68659 -22.9769 0 0 -25.9888 PRESSURE: 2872900 -11981.1 -90.026 -171.597 -90.026 -12098.6 -338.906 -172.793 -350.436 -13103.1 GPRESSURE: 2872900 380.696 42.8367 -160.75 -91.9218 131.135 -416.3 -210.235 -423.126 -1390.72 PRESSAVG: 2872900 684.332 -82.436 32.1874 -82.436 410.842 -31.4011 35.1095 -40.3089 -1169.22 GPRESSAVG: 2872900 688.084 -91.7018 36.2373 -98.2515 414.951 -30.8487 25.8143 -43.0061 -1167.51 ENERGY: 2872900 6174.7948 12389.0516 5047.5450 256.7407 -113232.2143 920.7036 0.7699 0.0000 35210.8415 -53231.7674 308.4955 -88442.6089 -53043.6951 308.1984 -12394.2654 -292.9633 456588.8273 -24.6834 -21.4914 SMD 2873000 -24.9563 -4.35492 -23.4699 0 -0 8.19102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2873000 -11328.9 -469.723 -282.27 -469.723 -11716.5 -94.3301 -280.082 -111.611 -12601.5 GPRESSURE: 2873000 1023.75 -64.9411 -125.542 -257.987 779.635 3.51077 -290.947 -132.997 -623.858 PRESSAVG: 2873000 657.113 -92.8522 -105.889 -92.8522 528.472 10.0274 -104.969 -3.73673 -1213.21 GPRESSAVG: 2873000 660.869 -100.577 -109.164 -91.1332 524.853 10.1476 -101.67 -1.01068 -1216.88 TIMING: 2873000 CPU: 66836.9, 0.0233857/step Wall: 66836.9, 0.0233857/step, 20.3131 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2873000 6222.2112 12203.7182 5013.7047 275.1112 -113809.1964 1534.6342 0.7811 0.0000 35278.8193 -53280.2164 309.0911 -88559.0357 -53087.2020 308.2103 -11882.3014 393.1759 455304.5063 -9.2074 -10.3850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2873000 WRITING COORDINATES TO DCD FILE AT STEP 2873000 WRITING COORDINATES TO RESTART FILE AT STEP 2873000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2873000 FINISHED WRITING RESTART VELOCITIES SMD 2873100 -24.7872 -4.46237 -23.301 0 0 -3.61274 PRESSURE: 2873100 -11717.7 -307.098 -172.021 -307.098 -11800 11.2931 -148.764 -4.07193 -13558.3 GPRESSURE: 2873100 384.284 26.9391 -124.745 -216.893 398.236 -85.7861 -45.0678 -319.121 -1510.26 PRESSAVG: 2873100 620.855 -103.397 -34.7508 -103.397 508.4 -25.7226 -24.3974 -40.8906 -1096.86 GPRESSAVG: 2873100 612.09 -99.1591 -32.5186 -89.2562 505.09 -27.8476 -21.6543 -44.5441 -1097.74 ENERGY: 2873100 6324.9244 12218.2185 5045.4925 258.0692 -113268.9529 1147.3578 1.2022 0.0000 35012.0525 -53261.6357 306.7538 -88273.6882 -53079.0148 308.9848 -12358.6613 -242.5787 455449.8479 10.7983 6.4815 SMD 2873200 -24.6933 -4.79179 -23.0611 0 0 -20.3499 PRESSURE: 2873200 -11606.2 -53.5436 -201.799 -53.5436 -11094 282.456 -178.391 268.43 -12640.7 GPRESSURE: 2873200 1076.56 -17.0544 -217.141 -94.5188 1273.09 48.9191 -187.237 65.6358 -470.064 PRESSAVG: 2873200 711.35 -76.5773 -57.2642 -76.5773 337.817 27.8448 -28.8735 13.6649 -1177.41 GPRESSAVG: 2873200 714.654 -66.9727 -55.3644 -81.1557 345.489 27.0717 -35.6544 17.6278 -1170.77 ENERGY: 2873200 6237.1302 12149.0363 5071.6144 261.1080 -113675.8937 1503.8330 1.3342 0.0000 35208.0619 -53243.7755 308.4711 -88451.8374 -53062.3636 308.6756 -11780.2818 626.5282 454231.5137 -42.7473 -36.8760 SMD 2873300 -24.8026 -4.82878 -23.4751 0 -0 8.34221 PRESSURE: 2873300 -12290.2 -117.476 -14.7105 -117.476 -11823.4 -5.61031 21.0599 -25.8721 -13651.4 GPRESSURE: 2873300 354.078 -235.316 185.092 -129.68 340.867 108.22 125.179 59.0887 -1449.19 PRESSAVG: 2873300 719.636 1.29501 2.60409 1.29501 480.538 31.5557 32.2178 12.9287 -1138.43 GPRESSAVG: 2873300 719.599 -4.44325 9.06069 -3.07198 483.033 39.0288 35.3832 14.6558 -1145.86 ENERGY: 2873300 6341.1223 12271.5629 4982.1037 255.6254 -113298.7410 1226.0291 3.2843 0.0000 35155.9199 -53063.0934 308.0143 -88219.0133 -52880.0827 308.6331 -12588.3246 -251.4146 455471.2129 20.5826 18.9239 SMD 2873400 -25.4106 -4.95647 -23.6412 0 -0 19.8189 PRESSURE: 2873400 -11636 -157.686 -667.884 -157.686 -11534.7 318.502 -640.331 295.173 -13197.8 GPRESSURE: 2873400 646.638 -19.4641 -637.107 -81.8831 565.116 131.767 -416.112 116.145 -1191.13 PRESSAVG: 2873400 740.64 -92.0924 19.8084 -92.0924 506.985 99.8608 53.1781 76.6822 -1276.47 GPRESSAVG: 2873400 740.864 -84.5219 7.30591 -82.0129 494.303 103.83 54.3882 70.9165 -1284.05 ENERGY: 2873400 6200.8674 12159.3218 5074.2607 232.9239 -113253.2562 1159.2007 3.3514 0.0000 35366.7132 -53056.6170 309.8611 -88423.3301 -52868.0726 308.9825 -12122.8501 6.8760 455379.6886 -9.6159 -16.2951 SMD 2873500 -25.5631 -4.93797 -23.7304 0 -0 25.946 PRESSURE: 2873500 -11305.2 -441.038 -222.486 -441.038 -11068.7 142.002 -200.643 127.197 -12783.6 GPRESSURE: 2873500 1032.61 -264.274 -7.33317 -141.652 1006.4 167.471 -199.734 -50.154 -922.806 PRESSAVG: 2873500 717.567 -61.2099 -65.7808 -61.2099 551.232 4.07718 -41.7275 -15.6115 -1326.56 GPRESSAVG: 2873500 720.136 -51.3346 -65.0786 -64.5407 560.088 -8.58156 -47.594 -7.2748 -1322.65 ENERGY: 2873500 6297.0675 12278.0085 5054.8140 236.9959 -113779.5310 1682.0250 1.7437 0.0000 35199.3381 -53029.5382 308.3947 -88228.8764 -52848.2351 308.5981 -11719.1562 372.0648 454315.3963 -19.2550 -14.1405 SMD 2873600 -25.6355 -4.60669 -23.7376 0 -0 26.3715 PRESSURE: 2873600 -11906.6 -168.327 -267.209 -168.327 -12063.8 -283.574 -254.599 -293.376 -13782.1 GPRESSURE: 2873600 493.778 -101.546 -211.59 -13.6968 103.324 -144.066 30.6085 -234.522 -1939.63 PRESSAVG: 2873600 684.15 -113.519 -43.8261 -113.519 665.665 13.6607 -21.2911 -0.0833948 -1309.65 GPRESSAVG: 2873600 677.845 -129.37 -41.8443 -118.805 665.953 23.9035 -19.6231 -13.6646 -1305.65 ENERGY: 2873600 6294.6717 12086.5345 5107.5008 248.4573 -112845.0698 938.7093 0.8229 0.0000 35171.6443 -52996.7290 308.1521 -88168.3732 -52814.5152 308.6374 -12584.1798 -447.5079 455788.5554 13.3875 12.7156 SMD 2873700 -25.1637 -4.66829 -23.2902 0 0 -4.77956 PRESSURE: 2873700 -11429.3 -193.697 -112.928 -193.697 -11411.1 -110.34 -94.3584 -121.691 -13254.1 GPRESSURE: 2873700 981.228 -33.3121 -167.464 -124.813 852.408 -10.2319 -124.305 -61.8237 -1097.49 PRESSAVG: 2873700 797.577 -154.616 -72.9543 -154.616 498.758 15.3199 -61.9393 6.00902 -1295.66 GPRESSAVG: 2873700 796.007 -158.245 -80.9387 -145.72 494.247 1.76329 -53.5178 10.7712 -1296.23 ENERGY: 2873700 6294.8313 12287.1425 5019.3591 238.4139 -113610.6455 1413.5776 1.1936 0.0000 35382.3768 -52973.7508 309.9984 -88356.1276 -52784.8960 309.2453 -12031.5241 245.3804 454487.4404 0.2265 -1.9925 SMD 2873800 -24.7581 -4.33252 -22.5186 0 0 -58.4596 PRESSURE: 2873800 -10915.2 -146.333 -253.739 -146.333 -11961.8 102.158 -245.714 83.4471 -13319.5 GPRESSURE: 2873800 854.734 -170.547 -130.072 107.654 350.779 141.534 -164.82 26.5305 -1210.2 PRESSAVG: 2873800 770.317 -164.005 -115.074 -164.005 555.275 -123.562 -99.9469 -136.396 -1276.86 GPRESSAVG: 2873800 774.705 -156.707 -107.868 -165.596 559.796 -122.287 -105.676 -131.473 -1276.96 ENERGY: 2873800 6288.9766 12256.6611 4994.2019 238.8908 -113098.3948 1154.6733 1.8070 0.0000 35214.4827 -52948.7014 308.5274 -88163.1841 -52769.2325 309.0010 -12065.4912 -1.5624 455616.2198 16.2458 19.1814 SMD 2873900 -24.0819 -4.1198 -22.5429 0 0 -56.8432 PRESSURE: 2873900 -11233 -408.867 -273.18 -408.867 -11648.2 46.2943 -270.84 32.1073 -13800.5 GPRESSURE: 2873900 726 -198.501 -115.012 -316.122 480.487 96.2671 -322.358 -24.3569 -1392.2 PRESSAVG: 2873900 686.421 -139.769 -28.6246 -139.769 571.229 -96.0003 -23.2491 -115.736 -1303.38 GPRESSAVG: 2873900 682.253 -139.897 -35.8822 -137.783 572.062 -93.217 -19.1134 -125.869 -1300.11 ENERGY: 2873900 6198.5896 12288.1426 5024.3063 242.3913 -112996.7080 970.1287 1.9456 0.0000 35236.5658 -53034.6382 308.7209 -88271.2039 -52849.2053 309.5967 -12227.2504 -61.9044 455838.9188 -15.2445 -15.2656 SMD 2874000 -24.3832 -3.90197 -23.0328 0 0 -22.8758 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2874000 -11613.1 -352.757 -251.021 -352.757 -11828.2 99.5161 -240.31 85.1731 -13465.4 GPRESSURE: 2874000 895.531 -79.7844 -192.701 -184.057 523.085 -56.7286 -118.153 34.2744 -1184.53 PRESSAVG: 2874000 701.127 -99.7618 -80.8352 -99.7618 529.7 75.55 -78.8381 63.3889 -1254.42 GPRESSAVG: 2874000 711.122 -105.232 -75.1295 -106.452 522.897 80.4725 -78.7603 65.4581 -1254.85 TIMING: 2874000 CPU: 66860.4, 0.0235266/step Wall: 66860.4, 0.0235266/step, 20.4289 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2874000 6287.0143 12202.9647 5051.1410 258.0744 -113198.1597 1099.0505 1.2628 0.0000 35278.1433 -53020.5087 309.0852 -88298.6520 -52835.1795 309.0955 -12302.2238 78.0290 455263.5612 -7.8638 -6.9448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2874000 WRITING COORDINATES TO DCD FILE AT STEP 2874000 WRITING COORDINATES TO RESTART FILE AT STEP 2874000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2874000 FINISHED WRITING RESTART VELOCITIES SMD 2874100 -24.8607 -4.15808 -23.5027 0 -0 9.70855 PRESSURE: 2874100 -11993.2 -53.8029 -392.571 -53.8029 -11534 -75.1553 -385.726 -85.791 -13626.2 GPRESSURE: 2874100 372.06 134.921 -85.3175 60.2187 643.689 -28.9813 -82.0928 149.298 -1585.67 PRESSAVG: 2874100 785.108 -63.6016 -56.0796 -63.6016 558.634 -73.2246 -49.9215 -84.2446 -1330.71 GPRESSAVG: 2874100 782.015 -61.6405 -58.9745 -54.9664 565.381 -70.5313 -43.3977 -80.0733 -1335.73 ENERGY: 2874100 6376.2046 12192.4955 5015.7450 243.1282 -113355.1224 1145.8377 0.5693 0.0000 35343.3970 -53037.7451 309.6569 -88381.1421 -52853.3743 309.0307 -12384.4816 -189.9742 455424.1040 4.3456 3.8888 SMD 2874200 -24.7699 -4.69717 -23.2427 0 0 -8.42612 PRESSURE: 2874200 -11445 -191.636 61.9711 -191.636 -11381.8 267.388 73.8078 252.929 -12464.3 GPRESSURE: 2874200 661.49 -126.749 173.837 -106.25 699.082 75.196 286.795 307.561 -651.506 PRESSAVG: 2874200 699.985 -17.3906 -77.2453 -17.3906 550.435 -78.4239 -67.6724 -91.7894 -1194.53 GPRESSAVG: 2874200 695.618 -12.0055 -70.6441 -38.3684 546.257 -75.5657 -76.1731 -100.626 -1195.91 ENERGY: 2874200 6355.1811 12145.4018 5038.0383 277.6254 -113464.6453 1252.7759 1.4384 0.0000 35353.3902 -53040.7941 309.7444 -88394.1844 -52857.6889 309.4992 -11763.7055 236.3554 454794.8945 18.6288 15.3209 SMD 2874300 -24.8412 -4.98322 -23.3446 0 0 -1.41764 PRESSURE: 2874300 -12044.7 34.9739 209.71 34.9739 -12209.8 171.268 226.977 155.514 -13280.5 GPRESSURE: 2874300 270.793 -24.0756 297.11 -135.031 -166.491 -13.4582 216.112 166.481 -1459.37 PRESSAVG: 2874300 612.572 -86.7578 66.7949 -86.7578 587.013 115.283 80.0548 97.563 -1154.42 GPRESSAVG: 2874300 612.364 -91.3583 61.6651 -68.624 589.501 103.288 76.4561 105.609 -1157.53 ENERGY: 2874300 6347.9362 12253.4090 5021.4432 235.3940 -113519.0755 1078.9673 1.1557 0.0000 35495.3113 -53085.4588 310.9878 -88580.7700 -52901.7123 309.9438 -12511.6769 -451.6887 455181.5642 15.0546 14.7768 SMD 2874400 -24.7547 -4.38909 -23.6604 0 -0 20.4569 PRESSURE: 2874400 -11551.7 674.501 -125.247 674.501 -11297.2 -17.222 -123.247 -33.4347 -12659.4 GPRESSURE: 2874400 804.706 312.104 -355.497 260.298 747.187 -126.653 -95.1497 31.0501 -771.586 PRESSAVG: 2874400 579.624 -12.8688 37.9458 -12.8688 508.445 41.4433 45.1626 26.2309 -1151.23 GPRESSAVG: 2874400 587.265 -18.358 31.7169 -22.9393 516.591 44.2239 36.8349 29.5235 -1147.09 ENERGY: 2874400 6261.4622 12313.8073 5044.2238 255.8751 -113214.9142 1053.4461 0.8845 0.0000 35142.9396 -53142.2757 307.9006 -88285.2153 -52959.0586 309.1978 -11836.0782 260.1024 454460.6899 -21.0531 -14.4099 SMD 2874500 -24.6796 -4.22616 -22.9206 0 0 -31.0148 PRESSURE: 2874500 -11902.2 46.1395 44.7542 46.1395 -11963.3 477.176 50.6939 460.411 -13764.6 GPRESSURE: 2874500 447.301 -84.1772 74.4231 0.391934 407.157 314.444 -56.608 173.258 -1588.79 PRESSAVG: 2874500 522.255 9.21389 -22.4948 9.21389 581.791 104.231 -18.1119 89.5126 -1107.01 GPRESSAVG: 2874500 520.85 3.29277 -14.4339 17.6916 574.8 110.942 -13.8678 77.4386 -1102.38 ENERGY: 2874500 6294.1410 12181.7531 5022.2578 261.4027 -113510.2340 1239.0969 1.8922 0.0000 35340.9172 -53168.7729 309.6351 -88509.6901 -52985.6979 309.5819 -12543.4085 -244.7787 454749.0332 -0.9879 -2.2444 SMD 2874600 -24.2051 -4.61539 -22.9124 0 0 -31.6568 PRESSURE: 2874600 -11344.6 69.1986 266.655 69.1986 -11628 -89.8655 272.477 -95.0114 -13756 GPRESSURE: 2874600 843.04 -378.172 60.0373 -11.7258 441.184 55.3438 158.227 -50.9249 -1619.11 PRESSAVG: 2874600 787.215 -25.8239 59.9186 -25.8239 584.655 89.9107 65.418 80.4545 -1288.93 GPRESSAVG: 2874600 783.515 -16.6621 62.3398 -19.5297 580.503 87.4296 69.2309 98.8995 -1287.87 ENERGY: 2874600 6331.9836 12311.2324 4996.4991 251.7793 -113285.2782 1206.2165 0.9612 0.0000 35097.3660 -53089.2402 307.5013 -88186.6062 -52912.2100 309.7328 -12242.8689 -111.6299 455809.2631 27.6468 25.3840 SMD 2874700 -24.27 -4.9248 -23.4514 0 -0 5.72595 PRESSURE: 2874700 -11415.4 -74.9188 -56.0783 -74.9188 -11123.6 55.8094 -37.5021 54.4821 -13440 GPRESSURE: 2874700 1095.5 25.2436 -120.696 -87.1829 847.232 135.021 -50.8185 -12.183 -1230.73 PRESSAVG: 2874700 816.913 -139.351 44.6161 -139.351 405.994 92.0789 59.7092 88.7253 -1245.87 GPRESSAVG: 2874700 808.831 -123.257 37.9661 -152.823 413.681 92.462 64.0631 89.7584 -1247.22 ENERGY: 2874700 6318.4030 12298.2698 4986.4943 245.1818 -113367.7341 1374.3134 1.6153 0.0000 35092.0022 -53051.4542 307.4543 -88143.4564 -52874.1080 308.0697 -11993.0106 237.3338 455101.2012 -7.6558 -8.2361 SMD 2874800 -24.5253 -5.14102 -23.1523 0 0 -15.1275 PRESSURE: 2874800 -11697.6 95.8758 177.716 95.8758 -11644.5 -10.0478 189.511 -1.78495 -13829.2 GPRESSURE: 2874800 804.848 124.629 230.246 84.2893 722.612 88.5834 288.634 -36.1107 -1444.88 PRESSAVG: 2874800 847.676 -25.4012 5.99243 -25.4012 441.591 76.5505 18.5286 79.8201 -1310.94 GPRESSAVG: 2874800 857.574 -34.728 18.9525 -22.4229 445.075 70.4099 4.45231 68.9933 -1315.74 ENERGY: 2874800 6270.4903 12392.4467 4988.0309 253.6589 -113400.0857 1235.6315 3.0942 0.0000 35238.9376 -53017.7956 308.7417 -88256.7332 -52832.7622 309.1601 -12390.4399 27.5271 456340.3879 -7.2233 -4.3623 SMD 2874900 -24.5257 -4.5489 -23.1923 0 0 -12.4149 PRESSURE: 2874900 -11809.1 248.338 -92.5279 248.338 -12073.2 3.79252 -82.6374 4.55378 -13645.2 GPRESSURE: 2874900 601.331 9.79651 71.9305 21.315 408.234 -21.8931 80.1779 40.3781 -1388.21 PRESSAVG: 2874900 842.255 -62.336 73.541 -62.336 431.044 59.9796 81.5544 65.3466 -1233.04 GPRESSAVG: 2874900 834.411 -63.6644 76.584 -58.7956 431.647 59.4861 86.3576 64.8041 -1230.17 ENERGY: 2874900 6435.7935 12225.1141 5012.5907 234.9621 -113510.6769 1279.6564 2.1634 0.0000 35368.0582 -52952.3386 309.8729 -88320.3968 -52774.2320 309.6848 -12509.1515 -126.2149 455245.0733 13.4210 11.9638 SMD 2875000 -24.6672 -4.14116 -23.2803 0 0 -6.36797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2875000 -10588.1 37.2094 -40.1824 37.2094 -11846.5 -79.0027 -24.7416 -81.2251 -13076.7 GPRESSURE: 2875000 1576.37 -84.1402 107.639 108.677 451.776 131.058 95.2678 206.152 -838.075 PRESSAVG: 2875000 706.388 63.9352 -27.4993 63.9352 538.51 49.5973 -12.7186 49.211 -1282.96 GPRESSAVG: 2875000 706.945 55.5135 -44.609 69.1588 530.675 52.7456 -10.1389 52.206 -1285 TIMING: 2875000 CPU: 66883.7, 0.0232561/step Wall: 66883.7, 0.0232561/step, 20.1876 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2875000 6302.3518 12210.6768 5022.5336 249.3436 -113473.5675 1385.2507 1.7642 0.0000 35316.0350 -52985.6118 309.4171 -88301.6468 -52799.5645 309.7276 -11837.1041 396.6909 454764.0571 -12.6874 -15.7942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2875000 WRITING COORDINATES TO DCD FILE AT STEP 2875000 WRITING COORDINATES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART VELOCITIES SMD 2875100 -24.9174 -4.33868 -23.1939 0 0 -12.4452 PRESSURE: 2875100 -11484.8 153.87 -19.9433 153.87 -12205.3 -18.8835 -4.27615 -19.8962 -13804.6 GPRESSURE: 2875100 592.33 161.243 122.315 179.749 335.406 -79.1084 123.41 58.761 -1477.56 PRESSAVG: 2875100 890.297 17.8753 -55.7921 17.8753 465.627 101.443 -40.9365 101.409 -1299.3 GPRESSAVG: 2875100 885.529 27.0835 -46.3718 13.962 468.644 104.44 -35.7693 95.366 -1298.15 ENERGY: 2875100 6404.9779 12161.9986 5071.1280 246.6464 -113390.4350 1132.8378 1.5798 0.0000 35312.9371 -53058.3294 309.3900 -88371.2665 -52873.3069 309.4219 -12498.2416 -183.2743 456250.3028 18.8752 18.6752 SMD 2875200 -25.0323 -4.63981 -23.4831 0 -0 7.57969 PRESSURE: 2875200 -11076 210.931 156.238 210.931 -12096.1 -237.629 163.455 -242.601 -13356.8 GPRESSURE: 2875200 727.109 37.3369 190.276 167.957 252.252 -220.14 168.848 -167.401 -1126.64 PRESSAVG: 2875200 840.839 32.5891 -50.3357 32.5891 528.96 124.306 -38.8351 120.728 -1343.52 GPRESSAVG: 2875200 838.803 31.9935 -54.9671 31.7923 521.477 126.823 -43.7756 127.227 -1340.29 ENERGY: 2875200 6412.8255 12161.7890 4974.1996 256.9957 -113354.2572 1297.9942 1.3286 0.0000 35179.6479 -53069.4766 308.2222 -88249.1246 -52880.1065 308.8023 -12176.2721 -49.0941 455587.1976 8.7598 6.6634 SMD 2875300 -24.7505 -4.73278 -23.5838 0 -0 14.51 PRESSURE: 2875300 -11430.5 -86.9398 256.864 -86.9398 -11210.7 192.629 279.704 188.547 -13714.5 GPRESSURE: 2875300 640.459 175.05 98.0625 -99.7658 719.58 58.9307 175.078 249.961 -1519.16 PRESSAVG: 2875300 909.308 -80.3215 -33.631 -80.3215 570.189 86.0641 -21.0675 80.4062 -1459.38 GPRESSAVG: 2875300 917.3 -70.7613 -44.6107 -85.0585 567.854 78.2985 -26.7015 85.5968 -1461.35 ENERGY: 2875300 6474.5209 12184.1361 5005.4785 254.0845 -113354.5132 1167.3085 1.3074 0.0000 35214.9379 -53052.7394 308.5314 -88267.6773 -52870.7097 309.4402 -12118.5430 -53.0418 455842.1285 6.7068 7.9361 SMD 2875400 -23.9533 -4.61307 -23.0106 0 0 -25.3866 PRESSURE: 2875400 -11392.4 -327.03 224.59 -327.03 -11314.6 404.369 246.18 408.956 -13385.6 GPRESSURE: 2875400 1044.14 -280.212 96.6796 -414.197 703.707 403.961 103.049 416.063 -1238.64 PRESSAVG: 2875400 773.263 -124.237 36.3826 -124.237 599.901 122.606 61.434 122.745 -1393.37 GPRESSAVG: 2875400 777.338 -131.21 48.5407 -125.62 611.557 128.078 60.1906 112.746 -1389.11 ENERGY: 2875400 6258.4462 12182.5545 5006.0794 263.7868 -113600.7465 1435.1946 0.8943 0.0000 35437.1190 -53016.6717 310.4780 -88453.7907 -52830.9816 309.1251 -12030.8647 169.7357 455861.1525 -6.7358 -0.0727 SMD 2875500 -23.2441 -4.36452 -22.7173 0 0 -45.8333 PRESSURE: 2875500 -11523.9 -131.91 317.497 -131.91 -11630 127.783 328.598 136.841 -13577.4 GPRESSURE: 2875500 847.585 -225.582 28.8144 -186.061 647.991 105.979 180.529 151.439 -1403.86 PRESSAVG: 2875500 795.723 -130.03 75.4033 -130.03 665.633 106.929 90.0603 112.246 -1451.84 GPRESSAVG: 2875500 791.769 -126.893 72.5869 -122.611 665.256 96.11 98.8811 126.673 -1445.56 ENERGY: 2875500 6330.9037 12246.9796 5042.5253 247.7908 -113327.8766 1197.3272 0.9192 0.0000 35157.6256 -53103.8052 308.0292 -88261.4308 -52917.0966 308.8466 -12243.7496 30.5729 456354.6857 3.1717 3.8228 SMD 2875600 -23.8258 -4.74343 -22.9278 0 0 -31.2826 PRESSURE: 2875600 -10847.2 -31.5292 133.62 -31.5292 -11502.8 20.4168 153.166 26.2672 -12685.2 GPRESSURE: 2875600 1251.99 -160.279 -63.1795 8.25192 988.719 -145.913 19.124 201.672 -631.768 PRESSAVG: 2875600 826.262 41.9863 64.504 41.9863 390.476 34.903 76.6809 43.2817 -1257.16 GPRESSAVG: 2875600 817.151 40.2091 61.0485 42.7977 388.092 48.5582 69.5357 26.8019 -1259.68 ENERGY: 2875600 6196.5446 12283.3750 5047.2928 248.2536 -113121.5193 1168.0446 1.0309 0.0000 35018.1051 -53158.8727 306.8069 -88176.9778 -52978.9908 308.4219 -11678.3985 536.3128 457245.2543 -13.4727 -18.1458 SMD 2875700 -24.2912 -4.92343 -23.4857 0 -0 7.41361 PRESSURE: 2875700 -12268.2 -87.7385 187.661 -87.7385 -12459.6 -128.704 205.745 -125.001 -13586.5 GPRESSURE: 2875700 -56.1458 -72.0818 38.0352 53.8531 17.1033 -0.528029 83.7969 59.8758 -1651.88 PRESSAVG: 2875700 861.037 33.5516 79.9725 33.5516 328.178 46.4982 98.5177 54.3034 -1133.31 GPRESSAVG: 2875700 861.789 27.3666 81.4176 30.4229 330.619 39.1324 96.4864 53.4898 -1147.01 ENERGY: 2875700 6408.7922 12075.9334 5011.1124 249.6226 -113185.8151 1093.1046 2.2479 0.0000 35252.7475 -53092.2545 308.8626 -88345.0020 -52906.6116 308.1653 -12771.4412 -563.6414 458749.8087 18.6342 15.1333 SMD 2875800 -24.7993 -4.50148 -23.4854 0 -0 7.32243 PRESSURE: 2875800 -11472.1 -3.88112 -48.1294 -3.88112 -12079.8 -179.72 -41.966 -184.658 -13158.2 GPRESSURE: 2875800 730.586 131.708 -153.778 -14.1082 319.674 -134.06 -25.0943 -88.6238 -1212.71 PRESSAVG: 2875800 820.084 39.4203 75.7052 39.4203 336.73 55.9128 88.0491 54.8804 -1104.3 GPRESSAVG: 2875800 826.429 38.5572 81.3384 37.1601 332.815 58.9761 87.336 67.0571 -1102.12 ENERGY: 2875800 6413.3108 12377.6102 5025.2347 262.5962 -113733.0169 1348.9990 2.2047 0.0000 35241.5001 -53061.5611 308.7641 -88303.0612 -52883.3178 309.3299 -12236.7059 -54.1512 457632.6447 17.5062 19.0402 SMD 2875900 -24.5544 -4.26923 -23.6976 0 -0 21.999 PRESSURE: 2875900 -11176.4 212.868 453.084 212.868 -12221.5 319.925 469.343 311.194 -12854.4 GPRESSURE: 2875900 779.452 127.695 315.498 -71.7151 44.5626 68.9659 119.512 257.615 -1006.81 PRESSAVG: 2875900 881.409 -17.3487 120.803 -17.3487 313.44 80.2199 128.662 73.0616 -1153.31 GPRESSAVG: 2875900 876.835 -17.5738 117.422 -18.43 314.512 84.0982 132.838 65.2883 -1151.7 ENERGY: 2875900 6326.5888 12324.1068 5020.7385 247.8845 -113449.4476 1306.0025 2.9126 0.0000 35158.8947 -53062.3192 308.0404 -88221.2139 -52873.5044 309.4662 -12084.1142 -60.9330 457781.0372 13.8452 13.2165 SMD 2876000 -24.4112 -4.70061 -23.6987 0 -0 22.007 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2876000 -11011.3 17.1912 448.411 17.1912 -11901 -291.164 470.227 -295.529 -13069.4 GPRESSURE: 2876000 949.319 -66.8115 475.369 -154.592 508.574 -227.547 324.959 -308.828 -1107.95 PRESSAVG: 2876000 761.826 43.9516 41.2756 43.9516 344.6 122.877 59.3072 116.567 -1172.49 GPRESSAVG: 2876000 763.259 43.8358 40.9746 35.5947 344.596 116.48 58.8492 124.012 -1164.06 TIMING: 2876000 CPU: 66907, 0.0233672/step Wall: 66907, 0.0233672/step, 20.2775 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2876000 6325.1358 12109.6959 4961.5941 236.0801 -113487.4316 1277.4296 2.4867 0.0000 35375.4500 -53199.5594 309.9377 -88575.0093 -53008.0673 308.1720 -11993.9010 116.6469 457026.1481 -22.0205 -18.7351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2876000 WRITING COORDINATES TO DCD FILE AT STEP 2876000 WRITING COORDINATES TO RESTART FILE AT STEP 2876000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2876000 FINISHED WRITING RESTART VELOCITIES SMD 2876100 -24.8512 -4.82875 -23.5473 0 -0 11.4162 PRESSURE: 2876100 -11434.7 38.0249 303.929 38.0249 -11523.7 -510.926 316.532 -518.511 -12768.8 GPRESSURE: 2876100 701.451 46.7215 60.9798 6.57581 272.192 -185.774 179.263 -449.143 -1109 PRESSAVG: 2876100 730.257 114.741 107.611 114.741 347.064 -16.2357 125.175 -23.714 -1123.77 GPRESSAVG: 2876100 726.672 114.904 103.726 118.273 347.894 -5.61259 133.838 -30.2289 -1132.68 ENERGY: 2876100 6385.6610 12240.5173 5047.1136 259.2193 -113531.6413 1164.7062 1.9043 0.0000 35182.5507 -53249.9687 308.2476 -88432.5194 -53064.8913 309.3125 -11909.0773 -45.1180 457341.1225 -15.4839 -19.3707 SMD 2876200 -25.0299 -4.70083 -23.8545 0 -0 32.6927 PRESSURE: 2876200 -11367.5 -142.04 -110.733 -142.04 -12108.4 -303.676 -101.399 -309.525 -13388.5 GPRESSURE: 2876200 989.94 -255.006 175.845 -105.614 187.752 -123.486 25.6642 73.7563 -1326.71 PRESSAVG: 2876200 673.591 4.49638 94.2478 4.49638 305.41 -67.1217 107.672 -75.5844 -1121.84 GPRESSAVG: 2876200 684.588 2.99613 113.572 14.9446 308.926 -77.3108 93.4433 -74.9413 -1116.91 ENERGY: 2876200 6318.4186 12155.2904 5004.2283 243.0646 -113578.8914 1277.7841 2.5388 0.0000 35300.5013 -53277.0654 309.2810 -88577.5667 -53092.7698 308.6964 -12288.1205 -49.6735 456925.7920 -47.6115 -41.1330 LDB: ============= START OF LOAD BALANCING ============== 66956.1 LDB: ============== END OF LOAD BALANCING =============== 66956.1 SMD 2876300 -25.0438 -4.49949 -23.5042 0 -0 8.28499 PRESSURE: 2876300 -11257.5 -21.9018 -416.641 -21.9018 -12245.9 -310.642 -408.316 -313.603 -13255.5 GPRESSURE: 2876300 969.485 53.5984 -294.28 -18.5659 271.56 155.277 -56.3133 179.147 -1279.48 PRESSAVG: 2876300 886.593 -19.8321 -17.107 -19.8321 452.933 87.6865 -9.70717 83.0736 -1325.23 GPRESSAVG: 2876300 885.46 -27.8949 -23.9698 -14.5609 450.423 99.5373 2.47558 89.883 -1322.81 ENERGY: 2876300 6262.5528 12277.1327 5050.2617 242.7355 -113453.2589 1062.8198 1.1834 0.0000 35279.3881 -53277.1849 309.0961 -88556.5730 -53087.5395 308.4147 -12252.9420 -12.8106 456718.4427 4.7649 4.3592 LDB: ============= START OF LOAD BALANCING ============== 66958.5 LDB: TIME 66958.5 LOAD: AVG 1.54352 MAX 1.58025 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26113 LDB: TIME 66958.5 LOAD: AVG 1.54352 MAX 1.58025 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26113 LDB: ============== END OF LOAD BALANCING =============== 66958.5 SMD 2876400 -24.9595 -4.76995 -23.263 0 0 -8.5464 PRESSURE: 2876400 -11825.7 -202.369 -257.339 -202.369 -12495.1 -168.834 -260.904 -169.131 -14073.3 GPRESSURE: 2876400 244.894 -354.329 -310.595 -48.5505 14.118 65.5814 -119.092 40.6008 -1941.26 PRESSAVG: 2876400 766.974 34.9521 115.98 34.9521 453.672 56.8665 109.688 55.287 -1256.05 GPRESSAVG: 2876400 759.912 36.5932 108.641 27.7155 440.97 47.1818 118.906 58.8174 -1254.74 ENERGY: 2876400 6365.6769 12411.2606 5039.5368 240.9286 -113150.5693 793.2308 0.8147 0.0000 35095.8940 -53203.2269 307.4884 -88299.1210 -53017.9960 308.6339 -12798.0234 -560.7493 457044.9322 -11.8026 -17.9535 SMD 2876500 -24.4868 -4.74647 -23.5445 0 -0 10.9426 PRESSURE: 2876500 -11138.2 -459.923 -120.843 -459.923 -11632.6 13.9471 -127.831 13.1872 -13424.5 GPRESSURE: 2876500 902.159 -125.155 -0.201987 -74.1625 587.977 17.7686 175.139 -50.8624 -1373.51 PRESSAVG: 2876500 782.713 -69.1573 61.3935 -69.1573 395.423 54.2962 57.2597 51.5191 -1184.03 GPRESSAVG: 2876500 791.65 -66.5708 70.4481 -73.2709 401.964 58.8151 52.421 40.7654 -1191.12 ENERGY: 2876500 6447.0664 12193.1542 5006.0415 225.4647 -113369.9712 1319.5091 1.3927 0.0000 35057.9351 -53119.4075 307.1558 -88177.3425 -52940.5786 308.7770 -12065.0982 38.8740 456825.4091 -1.9651 0.8313 SMD 2876600 -24.2312 -4.65531 -23.1221 0 0 -18.4727 PRESSURE: 2876600 -11715.9 -361.792 -219.856 -361.792 -12265 373.495 -215.579 373.343 -12804.5 GPRESSURE: 2876600 373.797 -118.46 -45.1139 -156.4 -66.4389 326.224 150.612 117.893 -1063.72 PRESSAVG: 2876600 697.249 -111.628 16.4418 -111.628 342.188 2.99864 13.2748 4.01418 -1096.34 GPRESSAVG: 2876600 690.862 -104.341 14.31 -108.318 348.251 0.913497 9.22141 15.9521 -1094.76 ENERGY: 2876600 6327.8137 12293.4580 5048.2194 244.0004 -113392.3822 1048.8403 1.7831 0.0000 35248.3079 -53179.9594 308.8238 -88428.2673 -52991.7732 308.3299 -12261.7875 -252.1190 456355.4611 -18.9671 -18.5484 SMD 2876700 -24.5944 -4.63095 -22.944 0 0 -30.915 PRESSURE: 2876700 -11432.7 165.022 -317.245 165.022 -12610.7 228.447 -311.584 235.672 -13254 GPRESSURE: 2876700 771.361 177.517 -167.284 113.108 -56.1438 262.617 -208.839 240.469 -1398.81 PRESSAVG: 2876700 782.902 -64.9485 -4.95678 -64.9485 315.337 61.0745 -0.767929 61.5114 -1075.93 GPRESSAVG: 2876700 784.903 -80.174 -10.5499 -67.2004 313.14 65.7638 -0.0582246 58.488 -1072.13 ENERGY: 2876700 6369.3915 12362.8443 5011.5671 243.8484 -113098.7405 808.6608 0.5025 0.0000 35069.8739 -53232.0519 307.2604 -88301.9259 -53041.7392 308.0794 -12432.4596 -227.8644 456029.5291 7.4372 8.6375 SMD 2876800 -24.9589 -4.78331 -22.7554 0 0 -44.0898 PRESSURE: 2876800 -11502.2 -281.268 49.8383 -281.268 -11955 75.3517 53.3995 77.3706 -12740 GPRESSURE: 2876800 1138.18 -296.586 -10.5843 -508.537 493.848 147.142 27.3847 -4.23077 -852.716 PRESSAVG: 2876800 712.929 -36.6271 4.27353 -36.6271 262.049 -37.1883 7.53956 -35.563 -1057.47 GPRESSAVG: 2876800 716.877 -27.4983 8.77607 -38.4208 263.236 -40.6208 0.761975 -38.4761 -1059.25 ENERGY: 2876800 6413.6381 12175.6177 5089.7414 258.0837 -113566.1825 1253.9092 1.1423 0.0000 35106.9558 -53267.0945 307.5853 -88374.0503 -53083.2760 307.7381 -12065.7336 259.7701 455312.0874 -27.4970 -26.3782 SMD 2876900 -24.6732 -4.80746 -23.1784 0 0 -14.769 PRESSURE: 2876900 -11576.1 -198.219 -128.293 -198.219 -11799.2 -190.379 -130.318 -186.692 -13374.7 GPRESSURE: 2876900 651.065 -144.398 24.836 -268.257 525.792 -92.4422 -223.229 60.3431 -1336.44 PRESSAVG: 2876900 663.001 -49.7862 -24.9859 -49.7862 449.623 -21.1325 -25.4669 -15.3015 -1065.51 GPRESSAVG: 2876900 660.106 -57.174 -32.4527 -53.5279 446.464 -27.4043 -23.4725 -13.4839 -1073.98 ENERGY: 2876900 6301.7371 12294.4494 5004.4692 249.1448 -113266.3557 989.3959 1.0776 0.0000 35108.3589 -53317.7227 307.5976 -88426.0816 -53135.4713 308.3654 -12249.9926 -53.1945 456216.2971 15.7041 10.8630 SMD 2877000 -24.1285 -4.89564 -23.4016 0 -0 0.668874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2877000 -11627.5 -136.923 -243.626 -136.923 -11845.7 -208.631 -241.504 -206.759 -13118.6 GPRESSURE: 2877000 920.923 -21.6906 -60.5474 -75.7292 689.362 -37.356 42.5301 94.058 -770.527 PRESSAVG: 2877000 660.466 -60.675 46.4688 -60.675 459.051 -34.1799 45.2213 -31.6027 -1133.83 GPRESSAVG: 2877000 656.525 -46.4504 46.9586 -55.6605 455.799 -29.3685 51.3784 -30.3784 -1124.52 TIMING: 2877000 CPU: 66930.4, 0.0233694/step Wall: 66930.4, 0.0233694/step, 20.2729 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2877000 6204.9509 12291.2363 5096.4391 258.5226 -113683.7056 1387.5282 2.0460 0.0000 35144.2960 -53298.6865 307.9125 -88442.9825 -53106.2610 308.2421 -12197.2885 279.9195 454912.9008 -4.7696 -4.0647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2877000 WRITING COORDINATES TO DCD FILE AT STEP 2877000 WRITING COORDINATES TO RESTART FILE AT STEP 2877000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2877000 FINISHED WRITING RESTART VELOCITIES SMD 2877100 -24.3498 -5.10211 -22.9125 0 0 -33.3856 PRESSURE: 2877100 -11970 -334.627 99.3 -334.627 -12200.4 -122.972 109.305 -122.522 -13311.2 GPRESSURE: 2877100 468.745 -345.851 200.283 -247.89 12.3364 -40.2909 245.474 -4.87092 -1235.02 PRESSAVG: 2877100 611.915 -112.045 155.522 -112.045 457.119 -11.2863 160.957 -10.4742 -967.218 GPRESSAVG: 2877100 613.702 -117.244 153.754 -92.9151 461.826 -8.95086 162.471 -20.3002 -971.665 ENERGY: 2877100 6306.1940 12350.2959 5054.3578 237.0469 -113237.4635 1010.3271 1.7710 0.0000 35129.7021 -53147.7688 307.7846 -88277.4708 -52961.2220 308.2833 -12493.8734 -251.3141 456924.0462 33.9387 34.6210 SMD 2877200 -24.0627 -4.93621 -23.0677 0 0 -22.6701 PRESSURE: 2877200 -11462.3 120.882 245.37 120.882 -11568.9 -88.6862 260.181 -98.2343 -12947.1 GPRESSURE: 2877200 810.908 27.3445 144.555 -25.6717 767.475 -117.079 176.196 -73.3227 -1042.75 PRESSAVG: 2877200 563.501 -113.456 48.3247 -113.456 438.691 54.7407 60.4996 49.5131 -1020.34 GPRESSAVG: 2877200 562.113 -113.163 47.8119 -127.885 437.457 45.2467 58.8179 48.7552 -1025.35 ENERGY: 2877200 6324.0905 12362.2443 5069.0387 274.1610 -113825.6536 1525.7376 1.4761 0.0000 35031.7877 -53237.1177 306.9267 -88268.9054 -53053.1191 308.4589 -11992.7761 178.5458 456004.7422 -6.0477 -8.5928 SMD 2877300 -24.264 -4.73917 -22.7121 0 0 -47.4504 PRESSURE: 2877300 -11575.5 -22.7402 -133.818 -22.7402 -11842.9 266.005 -122.934 252.454 -12509 GPRESSURE: 2877300 705.775 -151.378 -315.806 -116.741 543.031 174.47 -172.952 175.178 -650.819 PRESSAVG: 2877300 600.979 -120.016 83.2757 -120.016 430.318 18.2212 98.5091 8.40952 -1071.06 GPRESSAVG: 2877300 605.69 -125.886 80.8923 -129.255 427.827 20.6295 97.4674 8.51824 -1066.48 ENERGY: 2877300 6308.0939 12218.7882 4986.9408 249.2901 -113658.1289 1290.6379 1.1941 0.0000 35269.7464 -53333.4375 309.0116 -88603.1839 -53142.6370 307.7757 -11975.7875 199.3293 455985.9049 -13.2546 -10.9888 SMD 2877400 -24.3752 -4.58651 -23.1659 0 0 -15.9868 PRESSURE: 2877400 -11419.2 -447.89 439.767 -447.89 -11819.1 -7.38176 453.637 -16.0489 -12679.9 GPRESSURE: 2877400 856.558 -220.326 302.787 -225.993 574.845 59.1254 223.573 9.59555 -955.649 PRESSAVG: 2877400 647.559 -116.811 111.541 -116.811 486.501 -71.236 124.847 -79.943 -1090.51 GPRESSAVG: 2877400 638.227 -101.483 123.217 -108.591 494.45 -75.5534 127.035 -67.2553 -1090.92 ENERGY: 2877400 6350.3052 12263.7607 5042.8010 240.2229 -113594.2961 1333.3610 1.8200 0.0000 35149.9932 -53212.0321 307.9624 -88362.0253 -53027.9522 308.4758 -11972.7388 158.5845 456210.4452 14.5157 13.9183 SMD 2877500 -24.5423 -4.7282 -22.972 0 0 -29.5318 PRESSURE: 2877500 -11959.6 -484.905 143.164 -484.905 -11143.3 59.7539 154.61 50.6249 -13069.2 GPRESSURE: 2877500 589.72 29.9821 226.803 -80.2069 926.608 146.429 -16.765 185.54 -1057.88 PRESSAVG: 2877500 589.904 -123.466 126.053 -123.466 496.921 73.8044 137.283 65.6504 -1110.55 GPRESSAVG: 2877500 598.504 -134.306 129.776 -128.014 478.226 82.5874 128.446 53.7343 -1109.08 ENERGY: 2877500 6376.4599 12198.9290 5005.9469 239.4664 -113605.1685 1417.5604 1.2341 0.0000 35116.0951 -53249.4769 307.6654 -88365.5719 -53067.1053 308.4770 -12057.3454 152.8144 456749.6419 -7.9097 -10.7839 SMD 2877600 -24.2248 -4.45425 -22.7708 0 0 -43.578 PRESSURE: 2877600 -11579.4 186.891 -118.711 186.891 -11881.2 -17.9889 -110.039 -18.3302 -13185.5 GPRESSURE: 2877600 493.998 194.058 -47.1699 129.528 232.94 -95.1419 64.0174 -63.3246 -1321.71 PRESSAVG: 2877600 675.01 -177.044 -22.2997 -177.044 480.505 6.32684 -7.20454 0.238502 -1059.88 GPRESSAVG: 2877600 676.016 -167.573 -24.7981 -175.328 483.454 1.75693 -1.32415 -0.250587 -1058.28 ENERGY: 2877600 6299.4926 12279.6240 5018.1580 238.9435 -113395.2848 1247.9001 1.0960 0.0000 35109.2936 -53200.7770 307.6058 -88310.0706 -53014.5730 309.2888 -12215.3795 -198.2587 456628.9373 31.8781 33.7290 SMD 2877700 -24.0872 -3.82132 -22.8227 0 0 -40.0422 PRESSURE: 2877700 -11272 -145.627 -231.007 -145.627 -11855 279.64 -226.866 283.825 -13246 GPRESSURE: 2877700 858.621 -94.2194 -63.9761 -87.7344 183.903 240.305 -98.4649 292.323 -1076.55 PRESSAVG: 2877700 693.095 -59.7905 100.055 -59.7905 331.915 59.9675 104.579 62.6658 -1019.76 GPRESSAVG: 2877700 697.126 -67.503 93.4974 -65.7503 336.673 60.2842 106.099 67.6186 -1020.15 ENERGY: 2877700 6356.5866 12318.1832 5048.9585 235.6765 -113365.8583 1006.5876 0.6247 0.0000 35236.9185 -53162.3227 308.7240 -88399.2412 -52975.4837 308.8209 -12124.3297 -11.3407 456420.6246 1.7490 4.5492 SMD 2877800 -24.2538 -4.51659 -22.7584 0 0 -44.5805 PRESSURE: 2877800 -11804 -135.163 324.681 -135.163 -11994.5 202.214 330.185 203.635 -13245.4 GPRESSURE: 2877800 312.67 -54.3906 344.311 -101.921 251.711 176.716 380.119 106.094 -1044.72 PRESSAVG: 2877800 662.523 -150.278 -6.47613 -150.278 417.44 37.4149 -4.10987 39.6822 -1017.13 GPRESSAVG: 2877800 654.547 -148.06 -0.892368 -140.774 424.876 40.7183 -19.6297 42.1335 -1016.59 ENERGY: 2877800 6370.4367 12232.4610 5078.9723 257.9502 -113646.6038 1331.0098 1.0458 0.0000 35183.9763 -53190.7518 308.2601 -88374.7281 -53002.4775 308.7598 -12347.9697 -160.1128 455861.0637 20.9447 20.9451 SMD 2877900 -24.7741 -4.82566 -22.9377 0 0 -32.1927 PRESSURE: 2877900 -11389.5 43.4846 131.626 43.4846 -11829.8 -97.7624 132.697 -96.1418 -12276.4 GPRESSURE: 2877900 797.198 -2.61241 123.517 -142.38 581.202 -68.3133 251.077 -76.8798 -446.56 PRESSAVG: 2877900 499.435 -46.1019 19.5719 -46.1019 397.103 82.5122 23.8081 80.7327 -897.042 GPRESSAVG: 2877900 502.718 -47.5686 1.84327 -51.1232 390.302 78.4587 36.3805 79.7631 -890.752 ENERGY: 2877900 6321.4214 12296.3160 5050.1315 252.7765 -113596.5384 1446.4244 1.2966 0.0000 35148.6670 -53079.5052 307.9508 -88228.1722 -52897.1619 309.0278 -11831.8979 310.6133 454651.4670 -0.1677 0.7560 SMD 2878000 -24.5262 -4.84571 -22.6708 0 0 -50.801 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2878000 -11912.4 -145.941 -257.862 -145.941 -11466.1 97.5846 -254.537 95.2143 -12766.4 GPRESSURE: 2878000 869.397 -184.405 -62.5888 -38.0753 553.178 -30.0496 -42.3664 -128.982 -877.858 PRESSAVG: 2878000 510.105 -39.7488 -17.066 -39.7488 441.511 14.5646 -13.8866 15.3266 -928.235 GPRESSAVG: 2878000 517.797 -38.732 -7.56507 -36.3 440.957 13.8732 -11.5991 5.01768 -927.074 TIMING: 2878000 CPU: 66953.7, 0.0233177/step Wall: 66953.7, 0.0233177/step, 20.2216 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2878000 6290.0267 12243.9511 5014.8475 253.8195 -113434.8340 1228.8891 0.3678 0.0000 35252.3538 -53150.5785 308.8592 -88402.9323 -52967.3278 309.0393 -12048.3172 181.5724 456093.3313 7.7934 10.5599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2878000 WRITING COORDINATES TO DCD FILE AT STEP 2878000 WRITING COORDINATES TO RESTART FILE AT STEP 2878000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2878000 FINISHED WRITING RESTART VELOCITIES SMD 2878100 -23.743 -5.04793 -22.7455 0 0 -45.6816 PRESSURE: 2878100 -12409.1 -232.658 -258.664 -232.658 -12371.6 170.287 -251.494 156.919 -13324 GPRESSURE: 2878100 307.742 28.3832 107.258 -129.64 225.644 219.34 -43.2148 96.48 -1586.96 PRESSAVG: 2878100 615.667 -91.3052 13.4295 -91.3052 455.198 -59.1323 22.7075 -65.7799 -991.714 GPRESSAVG: 2878100 610.128 -91.8925 17.4373 -96.3003 465.139 -54.1813 23.6877 -53.5245 -1004.6 ENERGY: 2878100 6390.4294 12242.8126 5066.6423 247.6184 -113153.4426 895.1310 0.9409 0.0000 35265.2317 -53044.6363 308.9720 -88309.8680 -52867.4823 309.1448 -12701.5777 -351.1906 456736.3485 26.3837 23.5571 SMD 2878200 -23.3126 -5.41406 -22.6633 0 0 -51.4617 PRESSURE: 2878200 -11463 165.933 -61.1865 165.933 -11636.4 -119.405 -40.0891 -115.156 -12992.5 GPRESSURE: 2878200 1159.82 173.861 -61.6954 63.1499 841.536 -81.4869 -36.3484 -101.583 -958.488 PRESSAVG: 2878200 658.293 -97.1383 -87.4968 -97.1383 436.47 60.9525 -73.4379 58.264 -1082.83 GPRESSAVG: 2878200 655.818 -102.675 -83.8344 -93.0556 427.061 60.2036 -82.4311 49.6089 -1078.14 ENERGY: 2878200 6395.3512 12368.0921 5033.1664 269.3199 -113485.4926 1407.1719 2.0826 0.0000 34948.4803 -53061.8282 306.1968 -88010.3085 -52886.8255 309.2933 -12030.6407 347.6238 455284.1676 3.9763 1.5799 SMD 2878300 -23.5403 -4.80415 -22.5904 0 0 -56.598 PRESSURE: 2878300 -12700.2 -121.131 -276.1 -121.131 -11989.9 -129.875 -262.312 -137.041 -13399.8 GPRESSURE: 2878300 -63.3316 -194.393 20.1852 -150.768 -77.4752 -178.922 -75.9481 -61.8459 -1624.38 PRESSAVG: 2878300 653.713 -116.575 -8.37979 -116.575 484.526 31.8957 10.0753 30.9335 -1016 GPRESSAVG: 2878300 636.918 -105.83 -14.4969 -119.724 480.43 34.868 11.3343 26.1096 -1017.44 ENERGY: 2878300 6467.4626 12134.6793 5042.6141 248.0307 -113319.5934 992.0333 1.3573 0.0000 35312.3868 -53121.0293 309.3852 -88433.4161 -52930.0835 308.6179 -12696.6450 -588.3966 457084.7007 40.7448 33.3026 SMD 2878400 -23.668 -4.66199 -22.7438 0 0 -46.0106 PRESSURE: 2878400 -11634.2 -211.704 -467.394 -211.704 -11046.5 118.395 -453.188 112.764 -12802.6 GPRESSURE: 2878400 467.29 -87.2828 -208.637 -146.667 1029.62 -1.01138 -376.635 184.386 -832.847 PRESSAVG: 2878400 590.659 -142.692 -22.2093 -142.692 550.623 -28.965 -6.8683 -32.7869 -1115.53 GPRESSAVG: 2878400 596.603 -143.942 -16.1517 -144.531 556.569 -36.5 -6.3458 -30.0587 -1114.44 ENERGY: 2878400 6376.3799 12183.7108 4984.3009 233.4858 -113524.7501 1331.0339 1.1564 0.0000 35273.6253 -53141.0572 309.0456 -88414.6825 -52958.0406 308.6622 -11827.7656 221.3535 456100.1159 8.5849 12.9119 SMD 2878500 -24.3456 -4.49619 -22.9498 0 0 -31.7648 PRESSURE: 2878500 -11349.4 -290.551 -224.793 -290.551 -11166.2 17.9921 -212.902 9.62809 -12812.1 GPRESSURE: 2878500 727.928 -101.919 -74.3261 63.2382 899.408 -176.418 -195.946 196.24 -1039.19 PRESSAVG: 2878500 679.703 -79.1081 -3.46237 -79.1081 520.738 39.3924 13.4318 30.7793 -1233.26 GPRESSAVG: 2878500 688.54 -83.5799 -5.36369 -79.6324 525.245 33.0558 13.9358 53.0858 -1224.72 ENERGY: 2878500 6346.6314 12236.8219 5008.9235 245.7268 -113575.3916 1359.7773 1.3376 0.0000 35179.1547 -53197.0184 308.2179 -88376.1731 -53006.9133 308.6898 -11775.9260 196.0483 455711.3004 -10.9391 -3.6462 SMD 2878600 -24.4457 -4.37742 -23.2259 0 0 -12.6498 PRESSURE: 2878600 -12018.1 -468.437 -89.9331 -468.437 -11684.1 174.948 -71.4935 173.56 -13352.1 GPRESSURE: 2878600 -61.9004 -231.934 -59.4966 -170.191 287.068 93.5552 15.341 84.0092 -1393.64 PRESSAVG: 2878600 486.041 -94.1268 60.8339 -94.1268 527.62 21.2596 76.2562 17.9424 -1065.88 GPRESSAVG: 2878600 490.09 -84.2212 45.5089 -101.098 531.557 29.9178 80.1186 -3.72863 -1074.84 ENERGY: 2878600 6430.7359 12226.8194 5031.4117 241.7920 -113120.6117 986.7969 1.1752 0.0000 35032.0959 -53169.7847 306.9294 -88201.8806 -52992.0278 308.1093 -12351.4485 -389.4923 457478.1686 -17.4058 -17.7324 SMD 2878700 -23.8495 -4.20502 -23.158 0 0 -17.4405 PRESSURE: 2878700 -11297.8 -73.4582 346.579 -73.4582 -11490.3 60.6185 372.39 73.1637 -13165.3 GPRESSURE: 2878700 918.396 -29.3218 247.135 -83.104 821.228 115.891 206.982 91.7611 -807.577 PRESSAVG: 2878700 675.613 -117.328 97.2422 -117.328 538.788 72.4317 117.341 78.4629 -1229.95 GPRESSAVG: 2878700 670.649 -132.343 109.568 -103.747 542.597 75.5336 103.438 74.0917 -1224.3 ENERGY: 2878700 6326.0890 12191.3012 5008.0801 243.3294 -113502.4348 1362.0208 2.4029 0.0000 35227.6511 -53141.5603 308.6428 -88369.2114 -52960.1744 308.4085 -11984.4723 310.6824 455656.6890 -5.1829 -3.6834 SMD 2878800 -24.1471 -4.29379 -22.8968 0 0 -35.659 PRESSURE: 2878800 -12070.7 -706.433 115.442 -706.433 -12051.4 34.0962 137.613 40.7209 -14131.6 GPRESSURE: 2878800 479.836 -245.948 47.2749 -365.345 364.925 107.75 69.5248 63.9001 -1618.91 PRESSAVG: 2878800 625.674 -94.2982 42.7374 -94.2982 541.47 36.6061 70.0955 42.7444 -1263.12 GPRESSAVG: 2878800 629.424 -87.5895 42.5582 -93.5697 531.567 30.9669 84.9256 49.11 -1259.89 ENERGY: 2878800 6389.1427 12156.8321 5013.5646 245.2449 -113406.8492 1205.7261 1.4084 0.0000 35135.8663 -53259.0641 307.8386 -88394.9304 -53074.3926 309.0462 -12751.2329 -258.0486 456141.9965 -31.9921 -32.9665 SMD 2878900 -24.6052 -5.07513 -23.3596 0 0 -3.56811 PRESSURE: 2878900 -11530.3 -430.27 92.6712 -430.27 -11218.1 80.9067 115 83.4906 -13093 GPRESSURE: 2878900 1116.21 -92.7314 105.436 -212.268 1222.16 149.034 229.46 192.491 -918.121 PRESSAVG: 2878900 708.984 -209.032 91.5919 -209.032 603.869 30.055 113.17 33.2149 -1292.4 GPRESSAVG: 2878900 701.767 -212.644 87.7574 -212.273 610.121 27.1686 110.756 35.5686 -1309.48 ENERGY: 2878900 6398.3919 12130.4121 4970.9046 239.2914 -113645.4043 1467.9377 1.1425 0.0000 35234.9285 -53202.3957 308.7065 -88437.3241 -53019.3456 308.7256 -11947.1072 473.4168 455545.2880 6.8171 0.8034 SMD 2879000 -24.4059 -4.88875 -23.5134 0 -0 7.04404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2879000 -11975.3 -380.295 78.1073 -380.295 -11547.4 274.263 110.036 272.255 -13475.5 GPRESSURE: 2879000 673.613 -165.955 145.211 -219.248 688.014 288.468 107.227 254.686 -1338.89 PRESSAVG: 2879000 678.591 -237.839 65.5388 -237.839 552.615 106.145 91.4376 105.579 -1258 GPRESSAVG: 2879000 672.516 -234.496 72.4444 -236.355 548.761 111.043 84.0456 114.877 -1247.81 TIMING: 2879000 CPU: 66977.1, 0.0233518/step Wall: 66977.1, 0.0233518/step, 20.2447 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2879000 6406.5954 12174.6946 4935.5890 235.5611 -113381.7312 1292.0161 1.7520 0.0000 35088.7090 -53246.8141 307.4254 -88335.5230 -53058.8369 307.9530 -12332.7024 7.5801 456666.5823 -8.9308 -8.8446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2879000 WRITING COORDINATES TO DCD FILE AT STEP 2879000 WRITING COORDINATES TO RESTART FILE AT STEP 2879000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2879000 FINISHED WRITING RESTART VELOCITIES SMD 2879100 -23.7582 -4.53644 -22.9157 0 0 -34.5489 PRESSURE: 2879100 -11638.7 -590.49 161.843 -590.49 -11846.9 156.758 196.979 152.245 -13233.6 GPRESSURE: 2879100 603.661 -236.119 159.21 -135.689 222.155 110.432 64.9029 88.2545 -1374.48 PRESSAVG: 2879100 693.686 -135.06 128.003 -135.06 616.245 99.776 162.872 96.381 -1293.1 GPRESSAVG: 2879100 693.593 -139.532 128.356 -133.888 611.497 101.556 156.272 97.9583 -1293.41 ENERGY: 2879100 6424.1436 12132.2673 4929.5759 243.2048 -113215.3778 1165.9633 3.0608 0.0000 35160.9053 -53156.2569 308.0580 -88317.1622 -52974.9493 308.6625 -12239.7231 -182.8866 456562.6799 5.6102 3.8941 SMD 2879200 -23.6987 -4.2401 -23.0717 0 0 -23.7843 PRESSURE: 2879200 -11354.6 -339.824 47.6575 -339.824 -11256.9 226.602 76.0454 214.105 -13281 GPRESSURE: 2879200 779.519 -251.953 -78.6147 -69.7914 646.53 108.084 190.901 26.2446 -1221.85 PRESSAVG: 2879200 706.324 -157.471 53.7681 -157.471 588.122 93.4861 84.7259 83.1163 -1148.58 GPRESSAVG: 2879200 717.78 -155.626 52.7864 -150.923 585.757 85.8552 89.3822 75.2046 -1153.39 ENERGY: 2879200 6365.5454 12289.9163 5039.7788 242.2997 -113246.1664 1067.3823 2.3935 0.0000 35024.1130 -53214.7375 306.8595 -88238.8504 -53029.0312 308.4962 -11964.1574 68.0658 455338.6932 48.6232 50.0488 SMD 2879300 -24.0407 -4.43172 -22.9793 0 0 -30.2705 PRESSURE: 2879300 -11417.2 61.9244 187.275 61.9244 -11686.1 -102.214 221.932 -119.67 -13226.7 GPRESSURE: 2879300 404.001 -273.184 52.1966 -107.389 438.448 -48.7364 253.51 11.4422 -1218.13 PRESSAVG: 2879300 737.337 -127.211 8.81029 -127.211 512.008 -19.4665 39.5168 -35.5441 -1285.43 GPRESSAVG: 2879300 739.486 -131.169 11.5393 -137.197 515.345 -17.6412 39.9032 -34.7138 -1277.13 ENERGY: 2879300 6276.0604 12284.4259 4980.0713 226.7294 -113206.5112 1171.5906 2.7775 0.0000 35116.2841 -53148.5721 307.6670 -88264.8562 -52962.2037 308.2710 -12109.9637 -125.2260 455896.1796 -12.0284 -7.4340 SMD 2879400 -24.2708 -4.98045 -22.7763 0 0 -44.4447 PRESSURE: 2879400 -11130.7 -202.435 -87.2437 -202.435 -11162.9 -121.677 -56.3948 -135.694 -13178.5 GPRESSURE: 2879400 1027.62 -44.1061 -242.535 -250.446 826.599 107.718 -40.6517 95.2529 -1064.24 PRESSAVG: 2879400 661.707 -132.463 -19.415 -132.463 585.592 51.049 13.4464 34.4651 -1259.77 GPRESSAVG: 2879400 654.943 -125.229 -12.2489 -133.172 592.592 65.9023 14.4279 25.8865 -1257.32 ENERGY: 2879400 6321.1628 12273.7074 5035.2804 252.6490 -113529.0873 1291.3175 2.9287 0.0000 35077.0627 -53274.9788 307.3234 -88352.0415 -53094.5487 307.7808 -11824.0351 263.3264 454637.1546 -4.1574 -3.2620 SMD 2879500 -24.456 -4.76159 -23.3964 0 0 -1.43322 PRESSURE: 2879500 -11516.7 -238.879 14.9731 -238.879 -11909.8 88.0119 27.9654 75.8896 -13501.9 GPRESSURE: 2879500 622.154 -95.3409 -194.208 -320.087 420.476 -39.283 -71.5449 163.808 -1084.65 PRESSAVG: 2879500 786.086 -110.661 73.021 -110.661 443.56 69.259 93.9529 53.6045 -1218.05 GPRESSAVG: 2879500 788.172 -120.301 65.0215 -109.775 442.57 55.5389 100.937 58.4487 -1218.74 ENERGY: 2879500 6358.1378 12221.3732 4996.2478 246.6780 -113420.2845 1183.9683 1.4448 0.0000 35036.8624 -53375.5722 306.9712 -88412.4347 -53187.7989 307.8943 -12309.4802 -14.0059 454439.8050 3.8667 4.0008 SMD 2879600 -24.7164 -5.02115 -23.2815 0 0 -9.48335 PRESSURE: 2879600 -11716.1 -352.705 -353.785 -352.705 -12347.2 131.94 -320.714 123.33 -13608.8 GPRESSURE: 2879600 631.792 -273.649 -257.189 -157.969 423.23 209.796 -154.949 58.2301 -1316.61 PRESSAVG: 2879600 747.703 -124.033 21.7097 -124.033 581.303 30.6145 38.6588 16.7596 -1258.86 GPRESSAVG: 2879600 750.047 -120.271 24.6781 -130.962 579.824 36.3385 39.3851 24.4195 -1262.03 ENERGY: 2879600 6388.2587 12164.7818 5027.9847 248.2550 -113439.8236 1302.6771 2.5094 0.0000 34898.5620 -53406.7948 305.7595 -88305.3568 -53221.8635 307.7318 -12557.3909 -87.1972 455458.3872 23.3813 22.6131 SMD 2879700 -24.7872 -4.6978 -23.3414 0 0 -5.39117 PRESSURE: 2879700 -11515 -84.5466 -367.255 -84.5466 -12026.4 -18.1212 -339.853 -22.6627 -13040.8 GPRESSURE: 2879700 756.833 -133.569 -345.586 -17.0984 885.626 116.103 -97.6179 120.323 -755.061 PRESSAVG: 2879700 736.961 -66.6728 -44.3418 -66.6728 553.805 -39.8922 -11.1588 -45.3501 -1283.94 GPRESSAVG: 2879700 745.062 -68.6651 -65.9949 -60.8174 549.64 -43.808 0.672394 -49.8364 -1293.26 ENERGY: 2879700 6390.9644 12161.5057 5026.5659 266.0845 -113335.3141 1238.0226 1.9686 0.0000 34864.6952 -53385.5071 305.4628 -88250.2023 -53206.8382 306.9815 -12194.0756 295.7995 454816.3447 2.2754 0.4814 SMD 2879800 -25.0111 -4.40452 -23.2965 0 0 -8.57788 PRESSURE: 2879800 -11244.2 96.8713 -33.9448 96.8713 -11899.9 -64.1133 0.115678 -69.0439 -13400.4 GPRESSURE: 2879800 816.679 -80.081 105.811 -49.5909 383.446 -124.563 -15.8328 -121.738 -1187.1 PRESSAVG: 2879800 816.632 -112.891 -119.118 -112.891 438.595 -72.7929 -91.9566 -79.056 -1235.36 GPRESSAVG: 2879800 800.815 -115.489 -97.1121 -110.671 437.019 -66.3135 -109.608 -76.8182 -1234.18 ENERGY: 2879800 6296.0943 12155.4304 5028.1078 256.9394 -112952.8458 907.6564 2.3649 0.0000 34921.8179 -53384.4346 305.9632 -88306.2526 -53198.0730 307.5824 -12181.5015 4.3409 455361.4579 6.6214 1.2167 SMD 2879900 -24.9216 -4.90816 -23.4606 0 -0 2.75089 PRESSURE: 2879900 -11636.9 -331.944 -221.3 -331.944 -12379.4 6.32238 -196.964 -2.57046 -13420.8 GPRESSURE: 2879900 493.957 -187.967 -59.8369 -204.167 56.053 -7.09557 -98.8112 -96.1451 -1390.9 PRESSAVG: 2879900 840.641 -159.64 33.1835 -159.64 417.147 53.8844 59.8424 47.798 -1356.14 GPRESSAVG: 2879900 846.796 -150.767 21.7123 -151.845 417.744 46.2912 59.5227 50.4568 -1346.11 ENERGY: 2879900 6339.2632 12236.9156 5034.2570 252.4093 -113265.3102 1000.6414 1.4615 0.0000 34967.4166 -53432.9457 306.3628 -88400.3623 -53250.8198 306.7756 -12479.0186 -280.2956 454954.7042 -32.7843 -27.1893 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2880000 -24.7065 -5.06901 -23.2007 0 0 -15.3791 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2880000 -11092.9 -435.994 -15.4085 -435.994 -11411.3 -101.795 5.40943 -107.668 -13214.2 GPRESSURE: 2880000 1007.8 -337.503 -162.804 -148.69 787.845 -81.2954 4.31822 -88.4915 -1285.5 PRESSAVG: 2880000 735.183 -165.608 -16.5906 -165.608 493.913 10.9597 3.62778 2.04357 -1097.74 GPRESSAVG: 2880000 732.303 -162.489 -20.7504 -169.319 499.249 7.37346 -1.60331 -4.26968 -1100.04 TIMING: 2880000 CPU: 67000.4, 0.0233339/step Wall: 67000.4, 0.0233339/step, 20.2227 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880000 6300.2654 12103.2916 5056.9795 244.3219 -113628.6162 1355.8148 1.7469 0.0000 35180.1609 -53386.0351 308.2267 -88566.1960 -53200.7416 307.8443 -11906.1601 170.0468 454319.0429 43.7869 43.8383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2880000 WRITING COORDINATES TO DCD FILE AT STEP 2880000 WRITING COORDINATES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART VELOCITIES SMD 2880100 -24.8241 -5.1588 -23.3783 0 0 -3.10578 PRESSURE: 2880100 -11595.8 -468.026 -136.739 -468.026 -11992.8 10.4363 -116.685 8.74073 -13508.7 GPRESSURE: 2880100 751.614 -229.329 -37.4924 -346.928 329.38 6.33557 29.4498 11.8467 -1685.19 PRESSAVG: 2880100 827.01 -114.681 -1.54379 -114.681 400.707 -9.76891 19.0318 -17.0724 -1267.13 GPRESSAVG: 2880100 828.803 -119.367 4.39387 -111.639 397.908 -5.72591 29.1525 -17.8394 -1268.03 ENERGY: 2880100 6318.4575 12224.0465 5010.7872 233.2432 -113220.1749 1029.2714 1.6324 0.0000 35067.5672 -53335.1695 307.2402 -88402.7367 -53136.8092 308.0928 -12365.7619 -201.3979 455133.9237 -13.1390 -13.7729 SMD 2880200 -24.7837 -5.1907 -23.613 0 -0 13.1298 PRESSURE: 2880200 -10770.3 53.4269 -84.4313 53.4269 -11647.6 -103.251 -63.1043 -93.821 -13026.5 GPRESSURE: 2880200 1232.41 -72.1303 32.0857 -53.9505 762.603 -78.6402 -58.6423 -67.8411 -925.047 PRESSAVG: 2880200 822.513 -27.9027 -118.98 -27.9027 458.773 80.5441 -93.4828 84.5935 -1278.47 GPRESSAVG: 2880200 820.376 -34.2875 -111.751 -27.1579 457.047 84.8902 -97.604 86.2568 -1280.44 ENERGY: 2880200 6281.8513 12213.9953 4989.1579 246.1010 -113661.0466 1525.1761 2.4777 0.0000 35106.8583 -53295.4290 307.5845 -88402.2873 -53111.1669 307.8325 -11814.8109 356.6556 455409.5552 0.9400 -1.0057 LDB: ============= START OF LOAD BALANCING ============== 67049.5 LDB: ============== END OF LOAD BALANCING =============== 67049.5 SMD 2880300 -24.903 -4.94754 -23.2838 0 0 -9.81168 PRESSURE: 2880300 -11286.8 108.653 19.984 108.653 -11760.5 -164.267 36.8907 -151.851 -13325.6 GPRESSURE: 2880300 768.629 17.6249 103.607 100.291 607.436 -180.361 103.228 -168.849 -1410.41 PRESSAVG: 2880300 838.681 -96.8606 -33.231 -96.8606 481.054 -19.6456 -18.0574 -5.73146 -1209.71 GPRESSAVG: 2880300 842.244 -71.9356 -31.6567 -102.319 490.807 -26.2494 -16.0756 -1.28466 -1219.06 ENERGY: 2880300 6377.2858 12372.4654 5029.6298 246.1180 -113340.5435 1024.9812 2.2647 0.0000 35065.4520 -53222.3467 307.2217 -88287.7987 -53039.3135 308.3452 -12124.2776 -11.4469 456596.8868 36.6738 37.9975 LDB: ============= START OF LOAD BALANCING ============== 67051.9 LDB: TIME 67051.9 LOAD: AVG 1.54477 MAX 1.59111 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26259 LDB: TIME 67051.9 LOAD: AVG 1.54477 MAX 1.59111 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26259 LDB: ============== END OF LOAD BALANCING =============== 67051.9 SMD 2880400 -25.4997 -4.55058 -22.9892 0 0 -30.35 PRESSURE: 2880400 -11075.6 -91.0509 -337.455 -91.0509 -11451.5 1.91615 -338.926 4.16566 -13620.4 GPRESSURE: 2880400 1086.51 63.935 -240.121 -135.14 704.589 -6.02566 -237.09 40.7574 -1201.39 PRESSAVG: 2880400 762.246 -125.188 -124.907 -125.188 552.012 87.3855 -118.782 94.3523 -1357.75 GPRESSAVG: 2880400 765.374 -149.934 -129.313 -115.669 547.718 82.0227 -125.498 92.0021 -1344.64 ENERGY: 2880400 6286.2020 12186.6971 5047.4323 254.2006 -113666.7054 1476.4257 0.6538 0.0000 35116.9563 -53298.1376 307.6729 -88415.0939 -53109.9265 308.1842 -12049.1539 196.5689 455033.0772 -14.4976 -10.5152 SMD 2880500 -25.8181 -4.24557 -22.9204 0 0 -35.1947 PRESSURE: 2880500 -11489.1 -172.575 -582.865 -172.575 -12037.3 -186.24 -580.882 -187.193 -13746.9 GPRESSURE: 2880500 791.944 -52.6036 -206.938 -229.107 325.484 28.7879 -219.262 85.0513 -1534.21 PRESSAVG: 2880500 818.127 -61.2592 -152.276 -61.2592 403.582 47.2157 -148.039 50.6084 -1217.77 GPRESSAVG: 2880500 827.489 -55.1595 -154.79 -68.6961 389.865 53.8423 -131.735 45.7854 -1217.54 ENERGY: 2880500 6346.8097 12139.5330 5084.5796 243.7383 -113387.7775 1031.7363 0.6223 0.0000 35223.7228 -53317.0355 308.6084 -88540.7583 -53131.6878 308.0394 -12424.4512 -138.9286 455292.7879 1.3121 -0.0633 SMD 2880600 -25.4266 -4.27852 -22.8857 0 0 -37.6805 PRESSURE: 2880600 -11529.4 68.6298 -536.12 68.6298 -12158.8 55.8895 -530.218 50.9803 -13755.1 GPRESSURE: 2880600 645.663 3.96749 -165.422 14.0438 458.262 7.50814 -196.81 76.234 -1394.28 PRESSAVG: 2880600 731.559 -27.4927 -210.612 -27.4927 530.022 93.0741 -207.145 89.2408 -1247.08 GPRESSAVG: 2880600 718.892 -29.2251 -204.653 -31.0277 543.637 100.592 -207.39 89.2549 -1242.22 ENERGY: 2880600 6399.3090 12182.3527 5060.2210 262.4113 -113497.4884 1335.3463 0.9973 0.0000 34924.9576 -53331.8932 305.9908 -88256.8508 -53149.1477 307.8416 -12481.0731 -96.7859 455402.8945 4.8320 6.7703 SMD 2880700 -25.2537 -4.62454 -23.011 0 0 -29.0421 PRESSURE: 2880700 -11148.6 -61.5001 -264.21 -61.5001 -11602.3 20.2277 -257.912 26.0471 -12804.3 GPRESSURE: 2880700 1316.02 50.6891 -95.5052 48.087 929.608 -110.707 -113.117 -5.80414 -820.777 PRESSAVG: 2880700 784.789 -96.2217 -154.007 -96.2217 494.876 72.2855 -151.271 72.3814 -1310.5 GPRESSAVG: 2880700 796.698 -89.1772 -147.696 -98.2026 487.046 55.5093 -152.023 82.2539 -1320.05 ENERGY: 2880700 6409.8038 12260.0651 5040.6050 239.8864 -113740.4438 1463.0105 2.4227 0.0000 35006.0574 -53318.5930 306.7013 -88324.6504 -53144.8595 308.0495 -11851.6971 474.9517 454175.7086 -10.2799 -12.1017 SMD 2880800 -25.2021 -4.75465 -23.338 0 0 -6.39121 PRESSURE: 2880800 -10869.4 -179.951 -406.073 -179.951 -11375.9 73.1645 -387.785 81.2488 -13174.3 GPRESSURE: 2880800 1072.3 -209.798 -191.319 -203.018 743.484 -131.174 -271.52 79.4891 -1096.43 PRESSAVG: 2880800 873.826 -97.7929 -29.8859 -97.7929 481.627 194.61 -11.9256 198.063 -1283.09 GPRESSAVG: 2880800 864.185 -102.3 -41.0301 -105.21 477.967 193.938 -14.1347 191.489 -1283.35 ENERGY: 2880800 6348.8129 12158.1885 5022.6065 235.1647 -113178.1331 972.8723 1.5057 0.0000 35133.0696 -53305.9129 307.8141 -88438.9825 -53114.7124 308.6793 -11806.5397 239.7877 455830.9570 24.1206 19.6020 SMD 2880900 -24.5758 -4.62349 -22.5709 0 0 -59.7607 PRESSURE: 2880900 -11310.3 -341.86 -231.916 -341.86 -11961.4 391.713 -231.282 404.332 -13623 GPRESSURE: 2880900 829.312 -354.405 -72.1939 -299.83 368.435 233.41 26.5185 205.228 -1595.44 PRESSAVG: 2880900 884.38 -157.115 -141.11 -157.115 468.259 258.693 -131.004 269.981 -1331.12 GPRESSAVG: 2880900 882.478 -145.213 -132.79 -150.104 476.072 258.583 -125.838 259.809 -1326.73 ENERGY: 2880900 6457.0912 12240.6496 5027.6218 261.2906 -113438.7628 1098.3565 1.8067 0.0000 35095.5276 -53256.4188 307.4852 -88351.9464 -53073.9882 308.2824 -12298.2182 -132.5653 456098.2947 7.1718 10.6078 SMD 2881000 -24.4782 -4.23752 -21.9209 0 0 -104.987 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2881000 -11319.6 -178.25 -238.662 -178.25 -10976.7 383.588 -231.137 396.434 -13342.3 GPRESSURE: 2881000 925.781 -104.339 -61.6916 -92.0671 885.639 234.241 -206.755 242.026 -1765.66 PRESSAVG: 2881000 780.288 -85.4762 -140.914 -85.4762 610.481 104.197 -138.124 115.381 -1333.71 GPRESSAVG: 2881000 786.55 -91.388 -147.306 -80.2891 606.698 106.85 -148.796 129.589 -1340.53 TIMING: 2881000 CPU: 67023.7, 0.0233076/step Wall: 67023.7, 0.0233076/step, 20.1934 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2881000 6365.2592 12271.2913 5093.1476 239.3406 -113501.5943 1282.8646 1.4960 0.0000 34895.4782 -53352.7168 305.7325 -88248.1950 -53159.6915 307.7138 -11879.5187 15.2536 457161.2486 19.0191 17.5715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2881000 WRITING COORDINATES TO DCD FILE AT STEP 2881000 WRITING COORDINATES TO RESTART FILE AT STEP 2881000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2881000 FINISHED WRITING RESTART VELOCITIES SMD 2881100 -24.6313 -4.16471 -22.5959 0 0 -58.164 PRESSURE: 2881100 -11528 -371.681 96.0756 -371.681 -10940 664.898 105.439 670.879 -13134.1 GPRESSURE: 2881100 780.373 -142.34 175.563 -360.206 885.871 251.605 206.671 351.681 -1125.52 PRESSAVG: 2881100 744.979 -63.7921 -162.725 -63.7921 600.093 110.861 -152.486 121.971 -1376.64 GPRESSAVG: 2881100 742.066 -71.268 -164.002 -64.4173 597.702 119.716 -146.408 113.661 -1378.97 ENERGY: 2881100 6375.2836 12148.9513 5022.5392 263.1585 -113647.2300 1343.2185 0.9471 0.0000 35235.0220 -53258.1098 308.7073 -88493.1318 -53076.9090 307.7580 -11867.3811 180.2398 456121.1236 -10.5238 -13.0677 SMD 2881200 -25.0547 -4.14882 -23.7654 0 -0 23.0221 PRESSURE: 2881200 -11512.5 -548.083 107.188 -548.083 -11485.5 34.6717 129.015 42.0948 -14304.5 GPRESSURE: 2881200 853.098 -334.044 180.44 -194.327 415.287 -50.2823 114.12 -51.992 -1887.93 PRESSAVG: 2881200 771.633 -70.7278 -17.933 -70.7278 612.68 16.3269 -3.87706 24.6049 -1402.06 GPRESSAVG: 2881200 772.118 -65.6386 -20.7599 -71.9534 623.936 12.2075 -12.2684 34.5693 -1399.77 ENERGY: 2881200 6374.6551 12231.2099 5041.7000 246.3567 -113381.8647 1054.4511 1.8991 0.0000 35167.8090 -53263.7838 308.1185 -88431.5928 -53081.5921 308.3518 -12434.1508 -206.5147 456766.1123 -5.9163 -1.2391 SMD 2881300 -24.5133 -3.32834 -23.0442 0 0 -27.1544 PRESSURE: 2881300 -11220.9 -426.403 27.8473 -426.403 -11484.8 111.996 39.3996 116.998 -13345.7 GPRESSURE: 2881300 1073.92 -59.1223 49.6919 -316.688 492.276 140.03 10.382 156.988 -1198.56 PRESSAVG: 2881300 813.61 -141.637 47.9103 -141.637 571.554 -0.605988 62.472 3.65168 -1325.39 GPRESSAVG: 2881300 810.398 -138.955 55.4473 -137.104 566.409 9.70744 63.3747 -2.97648 -1320.06 ENERGY: 2881300 6434.1784 12045.2901 5066.7132 263.5443 -113853.1031 1416.3559 1.5353 0.0000 35229.3175 -53396.1685 308.6574 -88625.4860 -53211.4333 308.2171 -12017.0982 122.5440 456170.3952 19.9256 18.9175 SMD 2881400 -23.9375 -3.35019 -23.023 0 0 -28.6978 PRESSURE: 2881400 -11448.6 -428.078 -123.518 -428.078 -11065 -56.358 -109.779 -55.7252 -12969 GPRESSURE: 2881400 1065.93 -176.739 -106.319 -166.422 1248.82 197.421 -172.681 170.918 -706.451 PRESSAVG: 2881400 725.696 -76.8078 -85.9305 -76.8078 572.547 42.0697 -72.8147 45.5844 -1342.9 GPRESSAVG: 2881400 729.549 -81.6834 -94.2844 -87.177 571.587 42.8797 -68.6232 48.8183 -1343.67 ENERGY: 2881400 6360.7186 12151.1241 5032.4021 265.7018 -113853.0446 1497.0926 1.1001 0.0000 35202.8800 -53342.0254 308.4257 -88544.9054 -53160.4210 308.1628 -11827.5312 536.0996 455001.3224 -14.8871 -14.1783 SMD 2881500 -24.2518 -3.58322 -23.0571 0 0 -26.3923 PRESSURE: 2881500 -11546.1 -285.953 -16.935 -285.953 -11872.6 -187.096 -4.17835 -191.531 -13286.2 GPRESSURE: 2881500 659.352 -166.066 -14.2258 -37.3116 593.807 -147.161 154.591 23.6129 -1076.66 PRESSAVG: 2881500 808.562 -120.377 -43.3787 -120.377 532.019 0.387333 -29.2941 1.31849 -1416.88 GPRESSAVG: 2881500 811.277 -120.788 -35.4982 -115.435 538.584 -2.19702 -21.5354 -7.28877 -1420.21 ENERGY: 2881500 6355.2522 12152.4354 5061.5332 261.9554 -113815.0853 1322.2629 0.7967 0.0000 35292.4128 -53368.4368 309.2102 -88660.8496 -53181.0722 308.3179 -12234.9739 58.8328 455473.8651 -25.4337 -23.4497 SMD 2881600 -24.6654 -3.96888 -22.9169 0 0 -36.2038 PRESSURE: 2881600 -11501 -496.372 71.3877 -496.372 -11842.4 -4.30437 71.6656 -6.54585 -14272.8 GPRESSURE: 2881600 741.016 -329.77 123.4 -316.887 177.597 115.966 15.7649 -9.06767 -2099.02 PRESSAVG: 2881600 834.163 -93.2013 94.267 -93.2013 417.672 35.1617 104.012 31.823 -1235.85 GPRESSAVG: 2881600 827.123 -84.5502 73.5216 -100.393 415.772 26.5982 104.069 34.4072 -1238.52 ENERGY: 2881600 6441.4465 12109.4232 5065.1063 281.2235 -113273.9173 1039.2933 1.2720 0.0000 34992.0644 -53344.0883 306.5787 -88336.1527 -53160.2393 307.9938 -12538.7378 -393.4695 457112.9067 5.3291 1.4595 SMD 2881700 -24.6162 -4.0339 -22.737 0 0 -48.7729 PRESSURE: 2881700 -12436.6 -221.202 270.421 -221.202 -12051.7 -61.806 280.133 -62.9067 -13650.3 GPRESSURE: 2881700 268.07 -166.332 154.615 -106.923 508.722 48.5223 196.059 -0.432583 -1485.05 PRESSAVG: 2881700 713.12 -123.688 102.026 -123.688 399.37 29.1312 105.291 26.5271 -1123.8 GPRESSAVG: 2881700 715.978 -122.811 115.403 -134.566 400.831 32.5798 100.55 30.7316 -1120.21 ENERGY: 2881700 6333.7210 12249.1974 5097.2638 262.6909 -113442.2755 1107.6134 2.0103 0.0000 34968.8825 -53420.8963 306.3756 -88389.7787 -53236.2245 307.6665 -12712.8656 -236.0844 456191.3170 -3.7717 -1.1327 SMD 2881800 -23.9955 -3.85412 -22.8258 0 0 -42.6715 PRESSURE: 2881800 -11099.6 -523.025 392.405 -523.025 -11651.6 200.349 401.584 190.739 -13307.6 GPRESSURE: 2881800 1506.52 -219.527 123.347 -253.238 785.996 243.837 251.362 277.453 -1003.12 PRESSAVG: 2881800 752.942 -144.576 127.57 -144.576 478.073 38.2078 137.578 28.2638 -1284.84 GPRESSAVG: 2881800 751.066 -164.031 129.357 -135.025 471.535 30.6124 129.132 27.9367 -1287.2 ENERGY: 2881800 6376.5330 12194.9860 4947.2430 241.8335 -113716.0610 1382.3079 1.0634 0.0000 35224.1988 -53347.8953 308.6125 -88572.0942 -53158.6151 307.9524 -12019.6092 429.7970 455015.0709 -17.9431 -21.5330 SMD 2881900 -24.2373 -3.86927 -22.624 0 0 -56.7627 PRESSURE: 2881900 -11836.4 -105.759 147.684 -105.759 -11443.4 24.1078 169.186 8.66876 -13922.3 GPRESSURE: 2881900 532.643 -76.2221 167.779 -102.223 621.432 77.791 -3.89022 118.883 -1724.49 PRESSAVG: 2881900 929.657 -76.2554 124.231 -76.2554 583.935 60.2089 140.69 46.8668 -1453.69 GPRESSAVG: 2881900 931.516 -76.2664 119.462 -78.2296 581.024 62.0694 132.04 49.7103 -1459.6 ENERGY: 2881900 6328.7697 12156.8403 5017.5796 242.5712 -113697.7743 1356.0523 2.3285 0.0000 35240.8121 -53352.8206 308.7581 -88593.6327 -53165.7949 308.4951 -12400.6743 -190.1390 455311.9989 19.9682 17.6473 SMD 2882000 -24.3804 -4.21273 -23.1488 0 0 -20.373 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2882000 -11482.8 -72.0488 -274.441 -72.0488 -11753.5 -324.213 -255.884 -344.561 -13508.7 GPRESSURE: 2882000 437.508 -189.161 -126.545 -24.391 235.589 -232.78 -129.563 -283.572 -1383.35 PRESSAVG: 2882000 845.726 -116.828 64.7136 -116.828 470.841 59.4554 86.8759 41.1091 -1354.14 GPRESSAVG: 2882000 847.032 -112.587 73.6222 -107.914 473.41 64.3848 97.6038 37.3289 -1347.56 TIMING: 2882000 CPU: 67047, 0.0232785/step Wall: 67047, 0.0232785/step, 20.1618 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2882000 6265.7960 12273.6013 5053.3072 253.8190 -113508.1798 1219.1511 3.4819 0.0000 35040.1372 -53398.8861 306.9999 -88439.0233 -53212.6832 308.3663 -12248.3087 -236.7499 456180.8498 -12.5249 -9.0389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2882000 WRITING COORDINATES TO DCD FILE AT STEP 2882000 WRITING COORDINATES TO RESTART FILE AT STEP 2882000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2882000 FINISHED WRITING RESTART VELOCITIES SMD 2882100 -24.7005 -4.19828 -23.1449 0 0 -20.7084 PRESSURE: 2882100 -11104.5 124.164 -137.647 124.164 -11502.3 45.7988 -114.262 14.4045 -12564.6 GPRESSURE: 2882100 991.072 4.15431 -96.9759 76.4736 542.891 214.93 -41.4107 -135.772 -599.148 PRESSAVG: 2882100 611.138 -78.6466 -31.9896 -78.6466 538.936 8.55838 -10.5639 -16.6195 -1189.16 GPRESSAVG: 2882100 618.409 -72.2322 -35.184 -89.8799 535.368 6.01328 -1.48874 -19.6349 -1181.34 ENERGY: 2882100 6260.2139 12096.5898 5011.0326 248.8142 -113704.1455 1404.8272 5.7861 0.0000 35221.7365 -53455.1452 308.5909 -88676.8817 -53266.5490 307.8048 -11723.7932 311.6052 455601.1447 -13.0281 -9.1870 SMD 2882200 -24.962 -4.32504 -23.1336 0 0 -21.5678 PRESSURE: 2882200 -11856.8 -117.905 64.4568 -117.905 -12162.2 -52.6043 92.4333 -81.1634 -13583.7 GPRESSURE: 2882200 101.808 -229.495 113.062 -153.198 -171.754 -5.53622 164.999 -114.172 -1409.13 PRESSAVG: 2882200 657.209 -57.2464 18.2196 -57.2464 530.65 53.8053 50.3234 22.4259 -1125.02 GPRESSAVG: 2882200 656.604 -58.1277 16.6429 -42.123 534.998 55.1043 48.4898 21.3282 -1128.89 ENERGY: 2882200 6452.1973 12100.3243 4990.8927 243.9057 -113347.3829 1141.3832 4.8429 0.0000 34877.5584 -53536.2784 305.5755 -88413.8369 -53358.9837 306.6912 -12534.2504 -493.0251 456381.4367 20.9474 20.9050 SMD 2882300 -25.1052 -4.39041 -23.1334 0 0 -21.6527 PRESSURE: 2882300 -11618.8 125.038 -109.244 125.038 -11027.5 -77.8543 -86.8318 -102.76 -12663.2 GPRESSURE: 2882300 812.695 -166.489 62.0778 -94.4717 1201.28 -42.8242 129.891 -16.3263 -537.105 PRESSAVG: 2882300 567.814 -6.67203 0.280681 -6.67203 528.575 95.8471 25.2624 67.0386 -1138.85 GPRESSAVG: 2882300 569.058 -8.94884 1.23774 -11.3459 527.624 96.2944 27.4715 73.8047 -1135.88 ENERGY: 2882300 6343.4552 12039.2526 5025.0133 239.5908 -113379.3718 1245.8539 3.7595 0.0000 34963.4095 -53519.0370 306.3276 -88482.4466 -53336.7514 306.7641 -11769.8363 492.2903 456448.3795 -14.1523 -13.0661 SMD 2882400 -25.1589 -4.16574 -22.5377 0 0 -63.1063 PRESSURE: 2882400 -12315.6 -130.382 232.652 -130.382 -11990.1 -192.375 264.697 -211.028 -14218.6 GPRESSURE: 2882400 298.846 -217.812 162.645 -305.902 284.607 -154.601 321.422 -109.639 -1829 PRESSAVG: 2882400 652.031 -53.3404 45.3341 -53.3404 390.33 -66.3989 74.432 -89.0335 -1103.51 GPRESSAVG: 2882400 650.456 -44.8976 46.8138 -65.8155 400.162 -61.5739 83.2402 -99.0315 -1111.6 ENERGY: 2882400 6426.0647 12189.4562 4964.3692 253.2209 -113804.2696 1276.1256 2.4915 0.0000 35223.0826 -53469.4589 308.6027 -88692.5414 -53279.6612 307.1779 -12841.4255 -415.1839 455333.3689 -20.3823 -20.3262 SMD 2882500 -25.3317 -3.89059 -22.278 0 0 -81.2219 PRESSURE: 2882500 -12200.6 -46.1291 611.26 -46.1291 -12285.7 -278.068 639.653 -288.951 -13317.9 GPRESSURE: 2882500 481.254 -62.8531 468.384 -40.6225 -63.2593 -275.046 403.116 -157.431 -1221.9 PRESSAVG: 2882500 632.54 -121.461 98.3779 -121.461 560.95 -59.1887 132.401 -74.0496 -1205.48 GPRESSAVG: 2882500 633.905 -123.071 105.482 -97.3724 555.257 -65.3904 125.011 -70.8017 -1210.89 ENERGY: 2882500 6312.9359 12207.8170 5006.1892 226.5991 -113468.3782 1123.7092 2.0568 0.0000 35097.4049 -53491.6660 307.5016 -88589.0710 -53307.4668 307.6705 -12601.3737 -267.9690 455427.8725 -3.9964 -7.2413 SMD 2882600 -25.5583 -4.02515 -22.5275 0 0 -63.9563 PRESSURE: 2882600 -11465.4 212.245 -122.851 212.245 -11805 280.409 -105.511 273.399 -13094.1 GPRESSURE: 2882600 749.705 -1.72458 -145.012 143.432 425.958 374.963 -93.1067 84.2816 -1098.6 PRESSAVG: 2882600 743.503 -9.00948 107.984 -9.00948 518.164 -1.19709 130.349 -6.39551 -1142.56 GPRESSAVG: 2882600 730.975 -9.39113 106.239 -12.7863 519.425 2.10484 129.29 -5.08553 -1140.16 ENERGY: 2882600 6432.4548 12236.1601 4997.7813 240.0989 -113215.6333 1038.0464 1.6707 0.0000 34839.2851 -53430.1360 305.2401 -88269.4211 -53254.5473 307.5884 -12121.5038 25.6863 455258.9052 39.7013 36.7452 SMD 2882700 -25.3496 -4.08044 -23.1512 0 0 -20.6926 PRESSURE: 2882700 -11920.9 69.1999 183.747 69.1999 -11975.9 -53.8511 204.244 -56.3817 -13402.4 GPRESSURE: 2882700 500.971 -49.2828 131.272 77.1848 332.244 -14.258 226.937 -16.5233 -1214.14 PRESSAVG: 2882700 798.77 -1.90008 46.0896 -1.90008 381.171 20.8028 56.4047 12.4168 -1268.28 GPRESSAVG: 2882700 803.243 -11.2566 49.1254 0.827067 374.084 21.4072 49.628 13.7766 -1260.58 ENERGY: 2882700 6320.4683 12199.5788 5025.4187 257.3746 -113569.8112 1072.2523 1.1686 0.0000 35219.5913 -53473.9585 308.5722 -88693.5497 -53284.5731 307.9127 -12433.0732 -126.9740 455208.4616 -29.4452 -27.7499 SMD 2882800 -25.0641 -4.21021 -23.1588 0 0 -20.2347 PRESSURE: 2882800 -10887.1 -290.734 191.863 -290.734 -11853.1 121.412 208.13 118.723 -13372.1 GPRESSURE: 2882800 1060.97 -258.766 159.476 -8.98158 291.07 80.2565 223.749 90.2011 -1103.07 PRESSAVG: 2882800 738.158 -2.13773 22.6839 -2.13773 436.143 39.3115 43.9408 37.3214 -1164.24 GPRESSAVG: 2882800 737.083 5.65169 16.6316 -5.82326 446.242 41.2539 49.195 46.3114 -1161.79 ENERGY: 2882800 6365.7533 12114.5473 5019.9466 268.9930 -113387.6635 1175.5487 1.4898 0.0000 35044.3546 -53397.0302 307.0368 -88441.3848 -53211.8898 307.7201 -12037.4320 82.9901 454749.2256 3.3553 7.1778 SMD 2882900 -25.4623 -4.60413 -22.8647 0 0 -40.7325 PRESSURE: 2882900 -11256.6 -279.567 415.132 -279.567 -11535.8 -417.158 440.998 -419.441 -13094.7 GPRESSURE: 2882900 907.368 -173.499 229.873 4.23359 848.712 -69.2153 458.416 -341.326 -1183.21 PRESSAVG: 2882900 708.885 -88.1941 191.392 -88.1941 407.803 4.26521 212.405 1.69938 -1223.74 GPRESSAVG: 2882900 717.454 -83.6573 189.306 -89.8107 407.032 5.16365 211.82 -7.00651 -1228.27 ENERGY: 2882900 6291.7878 12250.0495 5042.9016 254.2971 -113611.2552 1377.1511 1.7288 0.0000 34980.6776 -53412.6617 306.4789 -88393.3393 -53228.7524 307.6432 -11962.3673 190.9555 454843.2604 -35.6839 -34.5964 SMD 2883000 -24.9286 -4.4236 -22.843 0 0 -42.3125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2883000 -11697.8 -344.702 520.723 -344.702 -11556.7 -312.601 553.698 -307.8 -13303.6 GPRESSURE: 2883000 881.252 -92.4538 339.232 -256.071 1044.02 162.471 422.948 -123.462 -1243.26 PRESSAVG: 2883000 681.233 -82.2538 169.424 -82.2538 483.535 -2.74523 203.713 -0.175108 -1167.81 GPRESSAVG: 2883000 672.675 -84.7017 167.661 -94.7754 486.575 -9.21822 200.589 4.0797 -1168.37 TIMING: 2883000 CPU: 67070.4, 0.0233933/step Wall: 67070.4, 0.0233933/step, 20.2547 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2883000 6334.9983 12181.9142 5006.8685 245.0084 -113622.2801 1321.9721 1.9486 0.0000 35199.6765 -53329.8935 308.3977 -88529.5700 -53151.1208 307.4801 -12186.0225 227.3367 455395.2470 -1.0153 -3.0388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2883000 WRITING COORDINATES TO DCD FILE AT STEP 2883000 WRITING COORDINATES TO RESTART FILE AT STEP 2883000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2883000 FINISHED WRITING RESTART VELOCITIES SMD 2883100 -24.8132 -3.6809 -22.8676 0 0 -40.6751 PRESSURE: 2883100 -11721.2 -775.304 195.24 -775.304 -11935.5 -2.06021 213.131 1.66987 -13621.6 GPRESSURE: 2883100 499.043 -322.44 40.1235 -420.623 350.297 254.277 104.639 4.95209 -1272.42 PRESSAVG: 2883100 602.247 -73.8315 212.156 -73.8315 548.186 -71.3583 240.84 -69.1776 -1174.93 GPRESSAVG: 2883100 610.604 -76.8713 202.574 -66.8136 540.156 -65.4502 249.305 -80.2162 -1176.81 ENERGY: 2883100 6403.2919 12150.1185 5063.4152 253.2269 -113462.9567 1108.9927 0.8216 0.0000 35147.4546 -53335.6353 307.9401 -88483.0899 -53157.1852 308.1282 -12426.0963 -141.0260 455207.8329 -8.1646 -8.6831 SMD 2883200 -24.9875 -3.31877 -23.0034 0 0 -31.3075 PRESSURE: 2883200 -11441.5 -391.558 330.76 -391.558 -11635.9 -295.798 334.056 -295.188 -13784 GPRESSURE: 2883200 703.107 -112.345 205.597 -51.9883 620.895 -160.174 134.199 -302.918 -1552.13 PRESSAVG: 2883200 740.787 -75.4986 109.87 -75.4986 597.414 -37.2728 117.666 -35.1051 -1355.72 GPRESSAVG: 2883200 735.213 -68.2705 127.922 -87.392 593.681 -42.306 106.176 -19.0394 -1354.14 ENERGY: 2883200 6324.4350 12176.7672 5025.5033 259.2036 -113594.9796 1331.3277 0.6200 0.0000 35138.6760 -53338.4466 307.8632 -88477.1227 -53148.7719 307.6641 -12287.1605 -76.0420 455659.4334 -5.8399 -8.4146 SMD 2883300 -25.1169 -2.51135 -22.9983 0 0 -31.7301 PRESSURE: 2883300 -11760.6 -175.555 204.077 -175.555 -11613.2 -164.593 208.584 -155.191 -13887.1 GPRESSURE: 2883300 420.412 -89.171 330.326 -92.7754 420.042 -81.2861 26.4862 -260.613 -1664.89 PRESSAVG: 2883300 766.981 -197.78 119.501 -197.78 486.407 -16.6466 121.114 -12.9181 -1266.02 GPRESSAVG: 2883300 771.614 -210.87 115.177 -179.164 485.932 -19.1287 119.701 -22.7194 -1267.48 ENERGY: 2883300 6416.5071 12280.1412 5038.6448 259.6880 -113410.0077 1100.0198 0.6786 0.0000 35066.1567 -53248.1715 307.2279 -88314.3282 -53061.5334 308.8493 -12420.3087 -274.8110 455551.4236 -4.2109 -3.3112 SMD 2883400 -25.0436 -1.82302 -22.8556 0 0 -41.7185 PRESSURE: 2883400 -11101.5 -66.3859 397.684 -66.3859 -11115.9 102.581 404.861 106.51 -13622.9 GPRESSURE: 2883400 889.761 -59.5444 283.432 168.319 881.747 112.954 371.113 15.6374 -1313.04 PRESSAVG: 2883400 743.298 -184.172 41.9095 -184.172 541.456 -60.8033 45.4954 -55.6431 -1317.64 GPRESSAVG: 2883400 740.292 -183.121 39.6621 -193.534 544.737 -53.1693 44.0919 -58.6123 -1309.39 ENERGY: 2883400 6291.3987 12231.9365 5070.5617 262.8003 -113506.0297 1255.7120 0.6094 0.0000 35162.1050 -53230.9061 308.0685 -88393.0111 -53039.6095 308.5797 -11946.7394 152.8222 455731.1572 -10.9627 -8.1188 SMD 2883500 -24.9268 -1.86266 -22.9975 0 0 -31.9268 PRESSURE: 2883500 -11221.2 -54.6013 -57.4406 -54.6013 -10794.9 -79.7961 -49.122 -79.2957 -13811.2 GPRESSURE: 2883500 899.518 73.7562 -154.529 -87.1929 975.898 0.058534 -177.405 -13.0429 -1558.53 PRESSAVG: 2883500 694.991 -99.0347 11.9439 -99.0347 668.867 -48.0411 18.3034 -46.7062 -1379.78 GPRESSAVG: 2883500 698.886 -110.706 10.2492 -95.6188 669.548 -64.6529 28.8095 -34.2415 -1380.49 ENERGY: 2883500 6421.7937 12211.4513 5057.5222 247.6987 -113621.4473 1243.0735 1.0069 0.0000 35204.7203 -53234.1808 308.4419 -88438.9011 -53046.3181 309.0443 -11942.4178 105.6303 456123.0742 -5.3086 -4.0178 SMD 2883600 -24.8045 -2.25558 -22.9508 0 0 -35.2415 PRESSURE: 2883600 -11989.7 -214.52 325.808 -214.52 -12353.4 -211.036 334.325 -211.186 -13123.4 GPRESSURE: 2883600 565.081 -66.1731 299.25 -83.9107 -21.2038 -45.5757 164.457 -24.2944 -1215.93 PRESSAVG: 2883600 761.412 -195.871 33.2483 -195.871 508.081 44.357 44.9171 47.9615 -1273.25 GPRESSAVG: 2883600 758.874 -180.66 35.3766 -190.784 514.98 56.0099 37.139 51.6541 -1276.74 ENERGY: 2883600 6398.0279 12273.8270 5010.9521 249.9574 -113381.2238 1147.3382 0.5290 0.0000 35117.2709 -53183.3213 307.6757 -88300.5922 -53001.2685 308.3267 -12488.8443 -224.0168 457594.0306 -1.2534 -0.9608 SMD 2883700 -25.058 -2.77721 -23.2237 0 0 -16.3453 PRESSURE: 2883700 -11628.1 -261.012 65.3773 -261.012 -11626.3 217.515 60.4165 211.079 -13224.7 GPRESSURE: 2883700 823.519 -1.05765 106.614 -98.4274 515.729 140.379 28.946 105.28 -1078.73 PRESSAVG: 2883700 716.305 -66.7786 141.87 -66.7786 399.326 -57.8944 142.949 -62.0271 -1090.8 GPRESSAVG: 2883700 715.807 -68.2847 137.832 -68.3947 402.387 -57.8253 144.648 -62.1817 -1092.16 ENERGY: 2883700 6319.5137 12291.6824 5029.7038 245.9879 -113406.2938 1240.0565 0.5138 0.0000 35107.0602 -53171.7756 307.5862 -88278.8357 -52987.1351 308.0103 -12159.7015 86.8391 456904.1825 8.2773 8.6766 SMD 2883800 -24.8136 -3.0961 -23.7381 0 -0 19.3252 PRESSURE: 2883800 -11736.4 -0.547689 -87.4613 -0.547689 -11374.5 313.358 -78.9021 300.842 -13933.2 GPRESSURE: 2883800 536.522 58.7491 -177.338 87.3421 598.901 391.642 -144.48 172.003 -1553.8 PRESSAVG: 2883800 632.304 -126.807 -137.288 -126.807 627.736 37.1585 -136.327 24.0785 -1286.5 GPRESSAVG: 2883800 626.786 -124.238 -135.953 -127.534 614.701 30.0883 -126.536 15.4512 -1277.17 ENERGY: 2883800 6346.1880 12199.0852 5007.5319 239.9961 -113478.5294 1093.0379 2.3111 0.0000 35433.8401 -53156.5392 310.4493 -88590.3793 -52972.8117 308.9335 -12348.0142 -139.4599 457077.6174 -8.8211 -11.8931 SMD 2883900 -24.6729 -3.00187 -23.9443 0 -0 33.5818 PRESSURE: 2883900 -11353.7 52.5377 438.616 52.5377 -11452.9 54.4138 448.598 51.5626 -13806.4 GPRESSURE: 2883900 1160.38 223.88 183.609 6.21704 717.668 66.21 218.12 195.236 -1283.65 PRESSAVG: 2883900 675.448 -9.30861 44.463 -9.30861 592.76 62.1909 51.736 57.2419 -1219.77 GPRESSAVG: 2883900 684.823 -13.5619 45.4934 -14.1512 595.693 58.7965 38.7168 61.1737 -1228.63 ENERGY: 2883900 6399.3367 12272.7546 4970.8612 249.0145 -113629.1129 1286.6207 1.8913 0.0000 35294.6562 -53153.9777 309.2298 -88448.6339 -52968.9173 309.5982 -12204.3516 198.1341 455819.0051 16.1467 17.2966 SMD 2884000 -24.785 -2.35445 -23.4627 0 -0 0.0458248 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2884000 -11731.8 -84.991 43.9575 -84.991 -11247.8 140.291 51.9325 133.627 -13637.8 GPRESSURE: 2884000 475.869 36.6758 24.9978 -8.89487 713.45 83.9605 213.346 55.7069 -1428.67 PRESSAVG: 2884000 681.735 7.81541 3.93282 7.81541 659.207 -5.87255 17.3947 -9.74343 -1461.66 GPRESSAVG: 2884000 675.931 15.7493 6.06956 3.62414 654.864 8.89244 19.6135 -15.8481 -1460.84 TIMING: 2884000 CPU: 67093.6, 0.0232434/step Wall: 67093.6, 0.0232434/step, 20.1185 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2884000 6396.3918 12259.7422 5085.4449 264.9785 -113351.7772 1166.2929 2.0642 0.0000 35051.9481 -53124.9147 307.1034 -88176.8628 -52947.2674 308.7195 -12205.8051 -79.7846 456661.2226 -40.2380 -43.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2884000 WRITING COORDINATES TO DCD FILE AT STEP 2884000 WRITING COORDINATES TO RESTART FILE AT STEP 2884000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2884000 FINISHED WRITING RESTART VELOCITIES SMD 2884100 -24.7938 -2.27057 -23.4897 0 -0 1.85313 PRESSURE: 2884100 -11611 -182.373 108.204 -182.373 -11327.6 171.687 124.087 155.829 -13426.8 GPRESSURE: 2884100 935.514 -251.127 86.3316 74.9598 649.469 73.0828 190.902 -47.0739 -1083.21 PRESSAVG: 2884100 592.428 -132.851 33.2845 -132.851 634.149 73.4612 46.1498 59.6475 -1183.38 GPRESSAVG: 2884100 601.274 -141.416 32.0719 -117.748 632.814 70.1466 50.6885 57.8534 -1185.95 ENERGY: 2884100 6411.2245 12272.4255 4982.5093 253.4778 -113586.8702 1397.1356 2.3308 0.0000 35275.9887 -52991.7780 309.0663 -88267.7667 -52811.3831 310.0225 -12121.8235 167.2583 455694.9400 14.3981 16.0474 SMD 2884200 -25.1085 -3.02827 -23.6447 0 -0 12.5534 PRESSURE: 2884200 -11614.8 219.561 -265.811 219.561 -11599 -97.6191 -244.929 -100.852 -13210.6 GPRESSURE: 2884200 847.723 59.0517 5.14198 140.934 646.605 -10.3844 -110.045 -118.838 -1054.5 PRESSAVG: 2884200 601.787 -17.2746 24.8226 -17.2746 567.497 78.2512 42.3212 70.3172 -1177.51 GPRESSAVG: 2884200 601.309 -11.5595 28.5937 -29.8692 574.072 70.8229 39.6891 70.3119 -1174.23 ENERGY: 2884200 6390.1154 12298.7263 5022.1338 255.7583 -113922.6720 1562.6394 2.3944 0.0000 35349.7352 -53041.1692 309.7124 -88390.9043 -52859.0111 309.7082 -12141.4864 146.6080 454953.9854 -2.7409 0.3842 LDB: ============= START OF LOAD BALANCING ============== 67142.7 LDB: ============== END OF LOAD BALANCING =============== 67142.7 SMD 2884300 -25.7242 -3.29379 -23.3889 0 0 -5.28774 PRESSURE: 2884300 -11646.7 -77.9217 321.276 -77.9217 -11295.1 407.191 343.816 402.435 -13377.9 GPRESSURE: 2884300 567.213 -284.47 315.676 -94.5374 595.878 398.258 333.24 170.624 -1109.06 PRESSAVG: 2884300 532.183 -92.7111 44.3568 -92.7111 592.99 68.9596 70.0766 64.3147 -1155 GPRESSAVG: 2884300 526.511 -100.806 36.6261 -84.4981 599.482 73.7103 69.659 65.3157 -1163.15 ENERGY: 2884300 6439.3623 12291.6301 5028.0265 229.7405 -113333.5304 1298.1798 2.1780 0.0000 35087.5876 -52956.8256 307.4156 -88044.4132 -52773.0272 309.5844 -12106.5729 18.0092 455737.4633 -9.9410 -12.3860 LDB: ============= START OF LOAD BALANCING ============== 67145 LDB: TIME 67145 LOAD: AVG 1.54089 MAX 1.60822 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25655 LDB: TIME 67145 LOAD: AVG 1.54089 MAX 1.60822 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25655 LDB: ============== END OF LOAD BALANCING =============== 67145 SMD 2884400 -25.3709 -3.17864 -23.6308 0 -0 11.453 PRESSURE: 2884400 -12063.6 170.692 -143.869 170.692 -11227.7 367.801 -138.447 357.573 -13590.2 GPRESSURE: 2884400 469.576 57.6633 -16.8464 49.2806 637.387 189.728 -78.0557 100.954 -1338.9 PRESSAVG: 2884400 649.592 -53.2021 116.415 -53.2021 539.016 103.689 131.644 92.7302 -1184.56 GPRESSAVG: 2884400 653.124 -48.0658 116.915 -58.6941 537.031 93.7582 129.446 99.2595 -1177.9 ENERGY: 2884400 6345.0399 12198.8495 5018.0796 245.4101 -113439.7596 1177.1776 2.3588 0.0000 35433.0871 -53019.7570 310.4427 -88452.8441 -52832.1100 309.2765 -12293.8385 -77.3126 455063.6151 1.3507 4.0864 SMD 2884500 -24.8682 -2.95714 -23.5314 0 -0 4.47385 PRESSURE: 2884500 -11596.1 -177.749 -28.3339 -177.749 -11609.7 546.054 -9.96329 531.802 -13027.2 GPRESSURE: 2884500 661.179 76.4918 -10.2736 -200.636 492.651 300.034 -64.0843 252.176 -1191.56 PRESSAVG: 2884500 598.037 0.267871 54.9779 0.267871 628.09 164.692 67.4952 155.414 -1197.51 GPRESSAVG: 2884500 594.148 0.498767 64.8506 0.34861 629.45 171.727 75.5024 149.658 -1195.51 ENERGY: 2884500 6376.3697 12298.9333 5039.7536 251.0810 -113333.2680 1078.8114 2.1682 0.0000 35288.0409 -52998.1099 309.1719 -88286.1508 -52812.6261 309.3656 -12077.6811 -12.5757 456178.0637 9.5383 9.3637 SMD 2884600 -24.7825 -3.05054 -23.3154 0 0 -10.6051 PRESSURE: 2884600 -11907.4 46.099 122.36 46.099 -11797.4 29.2991 137.375 26.6022 -13007.7 GPRESSURE: 2884600 574.105 48.472 200.814 -144.748 339.731 68.6513 132.376 20.7145 -986.685 PRESSAVG: 2884600 524.419 12.5036 55.2023 12.5036 489.3 118.886 73.5709 111.366 -1096.4 GPRESSAVG: 2884600 529.187 20.628 43.6382 6.04437 490.24 113.373 77.2389 114.415 -1107.69 ENERGY: 2884600 6337.6074 12245.8310 5009.2410 239.3615 -113363.5736 1234.3597 2.6064 0.0000 35234.5363 -53060.0303 308.7031 -88294.5666 -52867.9010 308.8617 -12237.4870 -24.2832 455218.2918 -27.5595 -29.4222 SMD 2884700 -24.5406 -3.22648 -23.5638 0 -0 6.58536 PRESSURE: 2884700 -11755.8 -56.9705 -300.234 -56.9705 -11416.7 -46.492 -272.951 -49.6135 -13124.4 GPRESSURE: 2884700 672.545 12.2965 -52.5514 -79.8946 670.866 67.6673 -141.045 -37.3344 -896.488 PRESSAVG: 2884700 623.721 34.4423 159.884 34.4423 578.023 87.9478 180.832 82.6618 -1127.76 GPRESSAVG: 2884700 630.165 27.1944 163.293 31.3578 572.408 106.441 168.967 80.2959 -1123.72 ENERGY: 2884700 6317.3973 12334.0467 5031.1649 263.3028 -113319.1558 1133.0705 3.6832 0.0000 35107.5170 -53128.9732 307.5902 -88236.4902 -52945.6356 308.8518 -12098.9537 148.9742 455140.3523 24.6601 26.2854 SMD 2884800 -24.7658 -3.12019 -23.2279 0 0 -16.8178 PRESSURE: 2884800 -11887.3 -73.6201 -117.844 -73.6201 -11670.4 194.018 -82.7806 193.466 -12879.3 GPRESSURE: 2884800 529.236 -80.3097 -28.2312 14.7197 560.913 13.6821 200.984 159.252 -928.039 PRESSAVG: 2884800 593.906 -55.563 73.73 -55.563 558.774 99.0027 101.717 97.0844 -1206.68 GPRESSAVG: 2884800 589.572 -53.3125 69.282 -49.2936 560.718 90.8868 110.02 106.411 -1203.91 ENERGY: 2884800 6432.5583 12338.9611 5034.7402 234.8317 -113327.1538 972.6426 3.1866 0.0000 35189.8413 -53120.3919 308.3115 -88310.2333 -52943.0074 309.0114 -12145.6282 54.0369 455594.2130 -18.0001 -17.8719 SMD 2884900 -25.0124 -2.88324 -22.825 0 0 -44.8826 PRESSURE: 2884900 -12156.9 -85.8501 62.6757 -85.8501 -11790.2 417.073 79.5941 415.745 -13775.5 GPRESSURE: 2884900 419.746 91.9867 163.616 -42.4062 491.95 226.953 51.0358 83.1455 -1629.78 PRESSAVG: 2884900 714.914 -17.6119 66.3289 -17.6119 521.688 123.41 96.0772 119.068 -1203.39 GPRESSAVG: 2884900 709.135 -23.1294 70.2982 -9.18461 530.278 119.264 89.6198 111.373 -1204.36 ENERGY: 2884900 6375.9803 12322.1444 5019.4369 257.6571 -113291.6250 960.1830 1.9725 0.0000 35293.1157 -53061.1351 309.2163 -88354.2508 -52880.1848 309.4235 -12574.2007 -239.3602 455147.5003 11.0699 11.6845 SMD 2885000 -24.917 -2.45081 -22.8405 0 0 -43.8751 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2885000 -11369.9 -53.6605 448.273 -53.6605 -11387.4 359.717 468.253 355.553 -13908.3 GPRESSURE: 2885000 919.563 17.128 282.822 -19.0204 994.393 213.471 317.087 38.7888 -1311.03 PRESSAVG: 2885000 755.351 6.48719 71.4877 6.48719 508.224 126.409 90.8442 123.643 -1251.49 GPRESSAVG: 2885000 756.331 13.1575 66.161 -3.44238 509.214 128.942 100.04 123.784 -1245.34 TIMING: 2885000 CPU: 67116.9, 0.0232258/step Wall: 67116.9, 0.0232258/step, 20.0968 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2885000 6287.5405 12384.7669 5068.0760 238.3182 -113677.9879 1130.2344 2.0643 0.0000 35416.8821 -53150.1055 310.3007 -88566.9876 -52962.2337 310.2269 -12221.8698 200.9760 453899.2044 4.0268 6.7339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2885000 WRITING COORDINATES TO DCD FILE AT STEP 2885000 WRITING COORDINATES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART VELOCITIES SMD 2885100 -24.3804 -2.59851 -23.2921 0 0 -12.5653 PRESSURE: 2885100 -11122.1 -85.3779 167.664 -85.3779 -11443.1 -160.218 175.244 -166.535 -12815.8 GPRESSURE: 2885100 1031.66 -188.339 93.4305 -153.67 802.571 101.696 105.934 64.5116 -990.147 PRESSAVG: 2885100 765.515 41.0923 53.3673 41.0923 457.605 109.12 70.0875 103.753 -1237.89 GPRESSAVG: 2885100 765.083 33.4645 65.7077 47.4659 444.959 106.018 56.1613 108.185 -1235.81 ENERGY: 2885100 6255.7201 12330.0772 5024.9667 238.4559 -113529.7121 1400.4332 1.7685 0.0000 35080.8029 -53197.4876 307.3562 -88278.2905 -53012.6420 309.2040 -11793.6394 281.3599 455505.3811 -4.9247 -8.5893 SMD 2885200 -25.0391 -2.45287 -23.2948 0 0 -12.4535 PRESSURE: 2885200 -11523.3 24.1003 -139.579 24.1003 -12259.1 -80.2914 -126.773 -74.5799 -13097.1 GPRESSURE: 2885200 614.01 -15.6083 -201.217 -48.8075 -8.61499 41.5995 2.6365 263.303 -1213.5 PRESSAVG: 2885200 698.636 18.617 -9.93383 18.617 477.611 140.256 0.845292 140.584 -1127.76 GPRESSAVG: 2885200 699.678 22.8162 -11.7379 6.42353 484.517 146.481 6.87576 136.652 -1145.83 ENERGY: 2885200 6226.2249 12180.1734 4984.5740 237.0066 -113286.6852 1050.0621 1.9727 0.0000 35362.3666 -53244.3048 309.8231 -88606.6715 -53057.7241 309.1313 -12293.1668 -202.7019 456311.0271 16.1616 12.7892 SMD 2885300 -25.4388 -2.34451 -23.0057 0 0 -32.606 PRESSURE: 2885300 -11222.9 -225.58 -262.665 -225.58 -12239.8 255.564 -240.587 239.836 -13360.6 GPRESSURE: 2885300 846.639 -153.357 -71.5001 -236.027 111.857 177.085 -210.067 290.017 -1213.82 PRESSAVG: 2885300 814.935 63.7671 70.6639 63.7671 287.53 83.9582 90.4913 77.4622 -1045.63 GPRESSAVG: 2885300 807.438 65.5834 68.2233 86.0778 287.807 77.046 91.5227 81.2136 -1031 ENERGY: 2885300 6316.5869 12199.1875 5021.8397 263.3202 -113204.3902 1170.0163 2.1476 0.0000 34981.4710 -53249.8209 306.4859 -88231.2919 -53069.4569 307.6585 -12274.4492 -85.1092 456965.4514 18.9455 21.4152 SMD 2885400 -25.5581 -2.44513 -23.0051 0 0 -32.7143 PRESSURE: 2885400 -11553.8 385.233 -109.947 385.233 -12099.6 -292.183 -76.8484 -307.129 -13328.6 GPRESSURE: 2885400 792.577 329.701 -203.595 275.088 376.302 -99.274 -27.7635 -170.377 -1012.64 PRESSAVG: 2885400 731.257 92.3501 3.37532 92.3501 406.087 45.5625 29.1924 29.393 -1151.52 GPRESSAVG: 2885400 735.509 84.1401 -5.68421 78.7934 411.705 53.2692 35.9591 20.4232 -1154.31 ENERGY: 2885400 6312.3159 12235.8706 5031.3286 236.7591 -113602.1695 1287.8824 4.1705 0.0000 35255.6071 -53238.2353 308.8877 -88493.8424 -53050.1515 308.5628 -12327.3198 52.0798 456776.6838 -4.7238 -2.3668 SMD 2885500 -25.2856 -2.66476 -22.9715 0 0 -35.1185 PRESSURE: 2885500 -10925 -19.1288 55.8971 -19.1288 -12051.4 471.483 83.7026 454.443 -12826.1 GPRESSURE: 2885500 1168.23 117.718 33.5869 14.1593 618.866 383.241 74.34 316.263 -635.357 PRESSAVG: 2885500 737.377 -26.3672 83.5633 -26.3672 357.516 89.1746 115.84 75.6275 -1170.67 GPRESSAVG: 2885500 734.594 -13.5098 92.2885 -38.5561 353.412 92.6303 101.468 72.7054 -1172.73 ENERGY: 2885500 6360.5160 12276.2982 5038.0084 245.0961 -113777.3384 1422.6304 3.0426 0.0000 35277.5058 -53154.2409 309.0796 -88431.7468 -52974.1034 308.8563 -11934.1431 383.9135 455306.8607 -25.2579 -28.2413 SMD 2885600 -24.6347 -3.04772 -23.1727 0 0 -21.2091 PRESSURE: 2885600 -11842.9 -180.015 -423.079 -180.015 -12233 336.086 -393.657 322.047 -13992.5 GPRESSURE: 2885600 69.4784 -248.566 -259.82 -230.876 -61.4621 229.506 -30.6342 198.946 -1941.51 PRESSAVG: 2885600 744.914 -7.89545 -33.5406 -7.89545 438.575 158.706 -7.56394 144.137 -1166.47 GPRESSAVG: 2885600 746.775 -14.4053 -30.3995 10.4489 424.126 144.323 -1.86641 145.967 -1162.36 ENERGY: 2885600 6316.4566 12231.5289 5069.7584 264.7200 -112922.8600 858.9893 1.8382 0.0000 35054.4839 -53125.0847 307.1256 -88179.5686 -52933.1507 308.4481 -12689.4677 -644.4986 457510.6991 5.6727 2.8454 SMD 2885700 -24.8188 -3.10282 -22.8933 0 0 -40.6945 PRESSURE: 2885700 -11174.6 10.6265 -165.797 10.6265 -11516.3 191.498 -149.333 181.977 -13344.1 GPRESSURE: 2885700 789.477 -202.792 86.7697 -97.5098 395.172 92.8425 -23.1969 141.953 -1328.3 PRESSAVG: 2885700 679.012 -28.3614 -8.0549 -28.3614 462.964 121.527 12.4529 107.408 -1209.84 GPRESSAVG: 2885700 682.704 -15.7359 -12.07 -40.2532 465.271 126.794 10.3276 110.884 -1215.65 ENERGY: 2885700 6410.2331 12359.7304 5061.8279 245.4063 -113509.1084 1355.5355 1.3067 0.0000 34988.6107 -53086.4578 306.5484 -88075.0685 -52903.6027 308.8985 -12011.6466 -47.8842 455997.9309 -22.6199 -22.5593 SMD 2885800 -25.1955 -2.93215 -22.5831 0 0 -62.3161 PRESSURE: 2885800 -10834.3 -212.375 -1.12116 -212.375 -11051.7 478.486 14.5807 471.846 -12474.6 GPRESSURE: 2885800 1164.73 -136.878 -62.5513 -109.776 792.119 297.19 184.679 271.373 -592.157 PRESSAVG: 2885800 681.987 -15.3897 -101.598 -15.3897 513.921 140.426 -87.8693 130.873 -1187.95 GPRESSAVG: 2885800 684.871 -18.0714 -103.574 -10.2651 515.441 147.21 -86.6022 117.211 -1183.4 ENERGY: 2885800 6326.8447 12298.5298 5049.4063 247.6959 -113670.6353 1313.0534 1.1172 0.0000 35355.9084 -53078.0797 309.7665 -88433.9880 -52896.1775 309.2188 -11453.4981 454.8961 455945.0279 2.6525 5.6391 SMD 2885900 -24.8111 -3.65707 -23.1235 0 0 -24.8354 PRESSURE: 2885900 -11633.7 321.923 -509.971 321.923 -11674.1 68.9363 -502.947 68.5113 -13424 GPRESSURE: 2885900 704.494 87.9461 -301.742 157.069 600.391 88.8763 -250.58 -78.8901 -1275.6 PRESSAVG: 2885900 666.12 55.033 -62.7515 55.033 420.385 177.015 -50.6654 177.07 -1197.47 GPRESSAVG: 2885900 673.244 43.8601 -68.3912 57.0854 429.658 178.583 -40.92 195.371 -1199.35 ENERGY: 2885900 6312.6883 12294.9035 4971.9297 238.8109 -113531.6308 1292.8477 0.8556 0.0000 35240.4378 -53179.1573 308.7548 -88419.5952 -52995.5059 309.5860 -12243.9302 9.7612 456892.5522 -36.9886 -32.1484 SMD 2886000 -24.5071 -3.623 -22.8278 0 0 -45.4543 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2886000 -11622.9 131.627 -384.478 131.627 -11859.1 102.011 -365.9 106.855 -12704.8 GPRESSURE: 2886000 913.916 162.325 -327.235 327.045 733.495 115.632 -105.29 128.692 -730.894 PRESSAVG: 2886000 644.066 147.612 -131.345 147.612 542.482 148.131 -117.132 152.372 -1148.71 GPRESSAVG: 2886000 637.445 146.366 -118.502 142.472 535.812 138.277 -122.862 148.956 -1149.54 TIMING: 2886000 CPU: 67140.2, 0.0233137/step Wall: 67140.2, 0.0233137/step, 20.1664 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2886000 6390.3822 12288.1816 5050.9984 257.8516 -113659.3658 1393.2252 1.4797 0.0000 35127.3755 -53149.8717 307.7642 -88277.2472 -52971.1041 309.3442 -12062.2932 305.5056 456917.3065 12.6111 7.9041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2886000 WRITING COORDINATES TO DCD FILE AT STEP 2886000 WRITING COORDINATES TO RESTART FILE AT STEP 2886000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2886000 FINISHED WRITING RESTART VELOCITIES SMD 2886100 -24.2927 -3.29445 -22.3524 0 0 -78.5506 PRESSURE: 2886100 -12292.2 167.329 256.607 167.329 -12321.2 -110.359 271.696 -112.675 -13334.1 GPRESSURE: 2886100 84.5659 127.654 395.716 259.285 79.2439 -50.9563 393.19 -72.2488 -1221.49 PRESSAVG: 2886100 601.104 29.0817 -82.4987 29.0817 444.103 69.0026 -65.1312 70.9758 -1049.39 GPRESSAVG: 2886100 598.641 38.4324 -86.1819 27.3347 443.751 71.0739 -64.146 68.4592 -1045.5 ENERGY: 2886100 6292.2505 12268.2879 5062.6178 256.9726 -113612.3854 1324.7225 1.2256 0.0000 35165.2128 -53241.0957 308.0957 -88406.3085 -53051.3440 309.2034 -12649.1842 -352.5600 456061.7545 -1.3934 -1.0345 SMD 2886200 -24.3252 -3.62084 -23.0001 0 0 -33.6217 PRESSURE: 2886200 -11298 379.461 -29.8819 379.461 -11875.8 -129.071 -14.6944 -135.762 -13331.1 GPRESSURE: 2886200 875.308 276.501 127.487 35.0091 583.231 4.39372 -38.7758 -13.0496 -1250.83 PRESSAVG: 2886200 732.575 124.377 -23.6662 124.377 404.196 179.945 -11.0636 175.266 -1199.82 GPRESSAVG: 2886200 726.191 118.63 -26.7426 129.011 409.376 183.004 -14.3861 176.186 -1198.18 ENERGY: 2886200 6351.4458 12240.0107 5035.7550 250.7663 -113630.0629 1240.9792 1.6761 0.0000 35252.6026 -53256.8273 308.8614 -88509.4299 -53067.7687 308.8695 -12168.2565 69.2361 456223.3993 -21.0169 -20.8715 SMD 2886300 -24.8078 -3.70705 -23.0319 0 0 -31.478 PRESSURE: 2886300 -11304.1 476.679 58.1152 476.679 -11455.6 72.2989 77.8468 68.919 -13038.9 GPRESSURE: 2886300 959.287 262.801 199.121 135.047 811.573 261.948 113.938 128.464 -762.002 PRESSAVG: 2886300 754.773 172.447 65.4961 172.447 518.012 177.527 81.0626 174.418 -1226.42 GPRESSAVG: 2886300 757.502 172.091 63.9465 177.371 505.688 175.596 85.3694 182.424 -1221.43 ENERGY: 2886300 6364.2517 12389.2507 5069.2573 237.1122 -113687.8272 1345.9124 1.6930 0.0000 35096.4137 -53183.9362 307.4929 -88280.3499 -53002.5549 308.7718 -11932.8716 336.2861 456108.6278 15.4546 13.9187 SMD 2886400 -25.2629 -3.7873 -23.0422 0 0 -30.8359 PRESSURE: 2886400 -11478.7 218.334 287.592 218.334 -11614.4 -88.6384 317.703 -99.494 -14304.1 GPRESSURE: 2886400 327.74 169.227 253.878 88.6044 314.409 215.801 247.232 127.874 -1851.38 PRESSAVG: 2886400 841.722 101.63 -16.3573 101.63 484.352 132.886 12.7633 126.726 -1272.91 GPRESSAVG: 2886400 840.378 106.807 -22.789 101.604 498.593 139.846 12.3595 116.015 -1274.06 ENERGY: 2886400 6313.4471 12211.0791 5059.7826 246.7611 -113696.4347 1356.7932 1.5076 0.0000 35259.0483 -53248.0157 308.9179 -88507.0640 -53062.5003 308.7943 -12465.7366 -403.0764 456223.7002 17.7209 21.6366 SMD 2886500 -25.1188 -3.56666 -22.9201 0 0 -39.387 PRESSURE: 2886500 -11019.6 75.7548 -94.1045 75.7548 -11197.2 74.1244 -64.5094 55.5543 -13072 GPRESSURE: 2886500 1130.62 163.372 -159.117 -60.9203 547.396 218.641 43.7096 178.974 -938.533 PRESSAVG: 2886500 801.211 36.0547 19.4115 36.0547 530.376 50.9525 50.7502 36.3798 -1306.69 GPRESSAVG: 2886500 811.9 39.2566 23.9063 34.3985 528.3 51.0933 62.8202 45.9017 -1320.39 ENERGY: 2886500 6362.1684 12151.8288 5069.0757 255.8325 -113304.7244 1080.1696 2.4271 0.0000 35048.9763 -53334.2460 307.0773 -88383.2223 -53149.2885 307.6417 -11762.9324 246.4947 456304.8217 8.2982 6.6035 SMD 2886600 -24.9427 -3.68494 -23.329 0 0 -11.0456 PRESSURE: 2886600 -11581.8 -87.5154 -75.0763 -87.5154 -12085.8 179.765 -47.4128 164.546 -13634.7 GPRESSURE: 2886600 918.463 -134.102 -125.978 -130.933 519.038 37.0685 9.80228 150.068 -1309.97 PRESSAVG: 2886600 681.121 -12.2839 24.9183 -12.2839 566.562 130.788 53.5057 112.577 -1315.26 GPRESSAVG: 2886600 676.853 -24.2796 27.1114 -12.4922 568.189 125.929 44.9991 99.3902 -1308.69 ENERGY: 2886600 6386.5001 12196.8322 5037.3595 250.3278 -113628.7666 1220.3565 2.4459 0.0000 35173.3380 -53361.6066 308.1669 -88534.9446 -53178.7639 307.9318 -12434.0910 42.5095 456656.7838 -22.5243 -21.2164 SMD 2886700 -24.7438 -3.66995 -22.9506 0 0 -37.407 PRESSURE: 2886700 -11770 -143.98 173.5 -143.98 -11418 56.8002 203.343 50.4848 -12915.6 GPRESSURE: 2886700 928.34 -89.3637 114.39 -229.501 891.43 23.338 217.276 230.301 -651.153 PRESSAVG: 2886700 696.872 -32.2497 43.8861 -32.2497 510.403 106.301 71.4754 98.1615 -1265.13 GPRESSAVG: 2886700 698.478 -36.2173 41.6239 -26.5855 502.421 103.348 61.0495 102.899 -1262.72 ENERGY: 2886700 6372.5693 12154.9824 5022.1095 229.2986 -113801.4276 1538.6955 2.8973 0.0000 35132.5109 -53348.3641 307.8092 -88480.8750 -53168.1747 307.9018 -12034.5478 389.5391 455546.8396 -19.2866 -20.6079 SMD 2886800 -24.7033 -3.62876 -22.7788 0 0 -49.4147 PRESSURE: 2886800 -12066.5 74.6161 122.7 74.6161 -12141 218.318 159.035 207.41 -12905.1 GPRESSURE: 2886800 420.902 -153.845 196.284 108.352 184.236 105.572 183.59 -21.6158 -1158.57 PRESSAVG: 2886800 754.303 20.2658 49.381 20.2658 448.209 170.842 81.7651 161.968 -1194.35 GPRESSAVG: 2886800 753.129 24.4035 52.4862 2.64295 447.632 167.207 83.315 177.898 -1201.6 ENERGY: 2886800 6380.9913 12198.7910 5102.8473 237.6878 -113589.9369 1318.9886 2.6120 0.0000 34952.9947 -53395.0241 306.2364 -88348.0189 -53223.3180 308.1319 -12370.8721 -184.4765 456990.9236 2.7191 -0.2797 SMD 2886900 -24.3992 -3.41393 -23.0292 0 0 -32.0851 PRESSURE: 2886900 -11452.2 363.614 382.361 363.614 -12137 161.164 407.882 156.091 -13025.2 GPRESSURE: 2886900 632.682 386.326 119.251 173.718 516.506 92.8328 250.427 25.6825 -1143.83 PRESSAVG: 2886900 551.911 58.7456 -92.9653 58.7456 485.114 220.745 -63.2649 212.501 -1071.78 GPRESSAVG: 2886900 538.912 61.5583 -97.001 59.5882 486.707 230.12 -65.7562 197.614 -1064.87 ENERGY: 2886900 6396.4853 12285.0414 5006.9565 235.8543 -113628.0232 1336.5645 1.2996 0.0000 34935.1449 -53430.6767 306.0800 -88365.8216 -53250.0025 307.1575 -12204.7891 1.7847 456829.3775 -11.5835 -13.0852 SMD 2887000 -24.3492 -3.50675 -22.9022 0 0 -40.9789 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2887000 -11196.2 45.0565 49.6023 45.0565 -11443.7 42.4859 73.6337 39.4561 -13126.1 GPRESSURE: 2887000 766.678 74.614 -236.306 96.4123 615.879 135.775 -260.793 37.4934 -1276.89 PRESSAVG: 2887000 571.126 76.4444 3.7589 76.4444 589.663 85.4579 29.884 83.5836 -1010.33 GPRESSAVG: 2887000 581.3 71.3341 1.24 79.2468 586.885 80.114 27.2357 90.5796 -1008.59 TIMING: 2887000 CPU: 67163.6, 0.023376/step Wall: 67163.6, 0.023376/step, 20.2137 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2887000 6341.0120 12199.0606 5020.4942 236.6518 -113511.6425 1284.6268 2.4457 0.0000 35040.1826 -53387.1688 307.0003 -88427.3515 -53200.0354 307.6862 -11922.0053 35.2214 457187.4263 50.1522 53.1983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2887000 WRITING COORDINATES TO DCD FILE AT STEP 2887000 WRITING COORDINATES TO RESTART FILE AT STEP 2887000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2887000 FINISHED WRITING RESTART VELOCITIES SMD 2887100 -24.473 -3.59908 -23.1658 0 0 -22.7347 PRESSURE: 2887100 -11052.3 234.474 109.196 234.474 -11617.7 -26.3535 125.386 -26.1196 -13252.6 GPRESSURE: 2887100 832.381 220.841 -93.2049 200.928 575.483 157.983 -194.4 102.344 -1215.11 PRESSAVG: 2887100 672.164 69.665 120.177 69.665 487.882 112.773 143.079 112.169 -1151.85 GPRESSAVG: 2887100 677.137 77.9688 124.305 77.8165 492.586 117.847 152.882 109.591 -1156.04 ENERGY: 2887100 6361.5467 12245.6755 5070.6030 255.0624 -113786.8712 1593.5667 1.4211 0.0000 34940.2046 -53318.7912 306.1243 -88258.9958 -53137.6490 307.3963 -11974.2333 64.2498 456996.6118 2.7317 4.5595 SMD 2887200 -24.8287 -3.37996 -22.9894 0 0 -35.0557 PRESSURE: 2887200 -11219.3 432.642 22.8528 432.642 -11100.3 68.8683 36.0143 72.2635 -13039.6 GPRESSURE: 2887200 978.45 236.94 24.1654 103.46 1030.12 14.8638 -141.736 198.089 -805.675 PRESSAVG: 2887200 658.496 131.087 37.3805 131.087 544.71 97.711 52.6972 98.0474 -1186.78 GPRESSAVG: 2887200 649.506 121.419 42.3858 124.697 546.329 90.3659 48.2632 113.179 -1184.92 ENERGY: 2887200 6297.9222 12212.3558 5010.1458 248.7808 -113579.2494 1378.4056 1.4876 0.0000 35066.9249 -53363.2266 307.2346 -88430.1515 -53187.4571 307.3061 -11786.4051 400.9645 456851.3205 5.4755 3.6391 SMD 2887300 -24.8215 -2.95588 -22.9627 0 0 -36.9871 PRESSURE: 2887300 -12353 253.522 29.0397 253.522 -11597.2 119.583 52.7363 123.269 -13593.5 GPRESSURE: 2887300 135.435 220.449 -91.7018 225.98 144.274 52.346 176.062 74.7218 -1551.15 PRESSAVG: 2887300 553.339 231.689 -41.8565 231.689 597.981 96.9098 -21.8336 100.542 -1221.84 GPRESSAVG: 2887300 564.306 231.974 -46.4172 238.153 597.948 95.9822 -15.417 76.8677 -1224.31 ENERGY: 2887300 6343.7039 12218.7408 5041.4962 236.9333 -113758.2330 1397.8565 1.9619 0.0000 35132.3080 -53385.2324 307.8074 -88517.5404 -53202.8170 308.0836 -12514.5730 -423.8145 457165.6762 -23.5078 -20.6837 SMD 2887400 -24.6105 -2.81892 -23.0034 0 0 -34.2282 PRESSURE: 2887400 -11802.7 465.907 -72.2754 465.907 -11289.6 86.7832 -46.0338 90.7185 -13427.2 GPRESSURE: 2887400 886.327 381.181 24.7136 343.799 818.806 42.4764 -148.105 183.36 -1123.7 PRESSAVG: 2887400 620.508 155.272 -13.3819 155.272 691.026 41.3219 8.43841 46.6862 -1315.39 GPRESSAVG: 2887400 616.18 167.939 -16.5058 148.706 688.824 44.0698 10.0411 53.3147 -1308.14 ENERGY: 2887400 6262.5905 12164.6996 5026.6812 242.9108 -114085.4944 1598.4156 3.0749 0.0000 35266.7959 -53520.3259 308.9857 -88787.1219 -53333.8920 307.7078 -12173.1571 193.8110 456839.4275 -1.2862 -1.0453 SMD 2887500 -24.9734 -2.85167 -22.7446 0 0 -52.2794 PRESSURE: 2887500 -12055.1 338.494 -253.903 338.494 -12267 335.855 -224.847 336.264 -13867.1 GPRESSURE: 2887500 463.258 100.123 -254.424 147.016 165.06 350.297 -72.9105 300.144 -1685.93 PRESSAVG: 2887500 520.306 154.9 9.47039 154.9 534.241 52.4781 36.4186 59.109 -1077.38 GPRESSAVG: 2887500 520.189 150.015 17.6496 158.685 535.341 53.428 24.5226 63.8096 -1086.87 ENERGY: 2887500 6386.4277 12198.7749 4948.9745 247.4955 -113687.3102 1405.5445 3.6953 0.0000 35048.0800 -53448.3177 307.0695 -88496.3977 -53263.5201 307.5959 -12729.7101 -352.5387 457446.6135 -7.6117 -10.4465 SMD 2887600 -25.4791 -2.82997 -22.8832 0 0 -42.7159 PRESSURE: 2887600 -11283.9 39.9642 -127.847 39.9642 -11656.5 292.952 -108.809 289.025 -13325.3 GPRESSURE: 2887600 1069.2 -24.516 -242.127 -63.8197 373.551 367.297 -161.016 301.894 -1184.17 PRESSAVG: 2887600 742.383 196.791 -49.8336 196.791 449.665 169.079 -26.4109 167.769 -1307.67 GPRESSAVG: 2887600 746.306 193.638 -55.0192 185.177 443.78 165.405 -21.2246 164.887 -1306.16 ENERGY: 2887600 6301.8499 12277.8992 4998.8162 247.8808 -113784.4755 1378.4921 1.9485 0.0000 35030.3031 -53547.2858 306.9137 -88577.5889 -53364.5928 306.7064 -12088.5761 86.1968 457358.7898 -38.5402 -38.6899 SMD 2887700 -25.742 -2.99312 -22.9453 0 0 -38.4694 PRESSURE: 2887700 -10960.5 538.706 120.222 538.706 -11609.3 193.547 141.624 195.772 -13137.9 GPRESSURE: 2887700 1054.38 83.9784 111.703 164.46 398.812 124.549 325.405 228.215 -1153.78 PRESSAVG: 2887700 696.013 106.588 -94.6952 106.588 492.164 162.983 -72.6757 159.181 -1233.25 GPRESSAVG: 2887700 688.277 105.129 -94.837 109.743 498.874 163.578 -71.3944 163.05 -1236.73 ENERGY: 2887700 6349.0092 12239.2060 5017.7038 254.3529 -113918.6502 1497.9338 3.7230 0.0000 34980.5277 -53576.1938 306.4776 -88556.7215 -53394.4097 307.2508 -11902.5641 99.8044 456370.9313 -15.0255 -16.5263 SMD 2887800 -25.836 -3.29996 -22.8387 0 0 -45.9457 PRESSURE: 2887800 -11605.2 514.083 73.1404 514.083 -11570.7 65.3406 79.8574 67.7676 -13631.4 GPRESSURE: 2887800 533.58 236.739 48.8115 187.431 271.985 142.301 -17.677 173.616 -1598.04 PRESSAVG: 2887800 719.136 171.987 -42.1495 171.987 369.095 116.835 -28.5733 120.584 -1084.86 GPRESSAVG: 2887800 719.15 173.775 -47.8698 180.602 367.863 123.603 -32.0432 127.365 -1080.1 ENERGY: 2887800 6345.0608 12187.5587 5011.4105 249.9292 -113680.6702 1205.6052 2.4604 0.0000 35131.0196 -53547.6256 307.7961 -88678.6452 -53370.0658 307.9263 -12269.0907 -264.1588 456247.8556 1.1244 2.3034 SMD 2887900 -25.3465 -3.61995 -22.6945 0 0 -56.0366 PRESSURE: 2887900 -11698.1 621.166 -165.829 621.166 -11488.5 2.32313 -158.258 2.34064 -12844.1 GPRESSURE: 2887900 674.092 302.761 -156.814 393.607 538.567 109.971 -113.785 20.6773 -1023.23 PRESSAVG: 2887900 633.354 237.317 -75.6903 237.317 516.361 148.984 -64.9969 149.561 -1156.24 GPRESSAVG: 2887900 630.17 240.755 -55.3545 236.977 523.489 141.936 -74.4661 147.335 -1151.92 ENERGY: 2887900 6368.3770 12179.5855 5025.4598 227.9897 -113914.7967 1320.9701 1.1237 0.0000 35186.6076 -53604.6833 308.2832 -88791.2909 -53418.5671 307.8128 -12010.2260 63.1437 456941.1776 -2.1746 0.5792 SMD 2888000 -24.8333 -3.47063 -22.5054 0 0 -69.2406 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2888000 -11491.3 223.121 308.226 223.121 -11739.9 163.692 294.374 165.221 -13927.7 GPRESSURE: 2888000 633.523 223.288 223.695 70.6433 304.009 52.5092 259.112 62.3683 -1842.5 PRESSAVG: 2888000 673.953 178.864 11.5 178.864 434.421 218.776 6.2767 219.9 -1144.95 GPRESSAVG: 2888000 677.546 172.034 3.94417 182.984 430.862 220.302 20.0419 209.28 -1143.88 TIMING: 2888000 CPU: 67186.9, 0.0232946/step Wall: 67186.9, 0.0232946/step, 20.1369 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2888000 6427.2170 12219.0336 5023.0854 227.4998 -113776.8214 1211.4828 1.9130 0.0000 35134.7614 -53531.8284 307.8289 -88666.5898 -53345.6725 308.6129 -12386.3024 -301.6549 456912.6391 -12.1917 -11.8234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2888000 WRITING COORDINATES TO DCD FILE AT STEP 2888000 WRITING COORDINATES TO RESTART FILE AT STEP 2888000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2888000 FINISHED WRITING RESTART VELOCITIES SMD 2888100 -24.4049 -2.92113 -23.0633 0 0 -30.5502 PRESSURE: 2888100 -11687.1 86.1674 -116.581 86.1674 -11810.3 450.993 -113.015 448.495 -13615.3 GPRESSURE: 2888100 961.282 -64.2852 9.61809 52.9571 485.784 225.25 -249.62 191.251 -1214.13 PRESSAVG: 2888100 732.518 184.615 -24.1186 184.615 443.284 124.793 -31.5152 123.223 -1195.14 GPRESSAVG: 2888100 744.165 191.183 -30.655 188.436 438.744 120.31 -37.0094 125.205 -1188.7 ENERGY: 2888100 6347.6564 12213.4778 5020.6441 245.3393 -113742.8557 1267.5262 2.0435 0.0000 35105.2476 -53540.9208 307.5703 -88646.1684 -53354.5787 307.9496 -12370.9351 77.6449 455658.7119 -6.4457 -1.9317 SMD 2888200 -24.4809 -2.34282 -23.3292 0 0 -12.147 PRESSURE: 2888200 -11396 305.941 26.773 305.941 -12206.2 156.836 32.4859 155.097 -13683.8 GPRESSURE: 2888200 934.177 136.934 175.901 81.3598 538.462 120.525 29.2071 79.2821 -1283.49 PRESSAVG: 2888200 701.153 173.185 -56.9575 173.185 476.983 206.347 -53.2243 205.934 -1193.57 GPRESSAVG: 2888200 695.333 171.44 -67.0315 170.163 480.809 211.175 -43.5174 206.346 -1203.94 ENERGY: 2888200 6267.2615 12362.8833 5087.9776 266.8432 -113721.2140 1196.9253 2.1571 0.0000 34998.2252 -53538.9409 306.6327 -88537.1661 -53353.6103 307.5042 -12428.6992 63.0491 456650.7880 -5.1450 -9.2648 LDB: ============= START OF LOAD BALANCING ============== 67235.9 LDB: ============== END OF LOAD BALANCING =============== 67235.9 SMD 2888300 -24.8049 -2.05997 -23.1963 0 0 -21.4496 PRESSURE: 2888300 -11886.8 485.84 -404.463 485.84 -12774.1 299.996 -397.461 297.396 -13648 GPRESSURE: 2888300 378.432 203.44 2.79681 206.423 161.3 342.748 -241.403 159.737 -1456.67 PRESSAVG: 2888300 770.346 161.583 -29.7028 161.583 491.145 184.012 -24.5954 182.141 -1203.89 GPRESSAVG: 2888300 759.464 153.707 -9.01901 155.141 492.457 183.442 -28.2121 189.435 -1201.96 ENERGY: 2888300 6359.4599 12176.1203 5052.7251 245.7533 -113607.0165 1199.8042 1.8122 0.0000 35040.3039 -53531.0377 307.0014 -88571.3416 -53346.3522 307.5893 -12769.6452 -305.6460 457530.8385 19.2003 16.6536 LDB: ============= START OF LOAD BALANCING ============== 67238.2 LDB: TIME 67238.2 LOAD: AVG 1.53926 MAX 1.57517 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25915 LDB: TIME 67238.2 LOAD: AVG 1.53926 MAX 1.57517 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25915 LDB: ============== END OF LOAD BALANCING =============== 67238.2 SMD 2888400 -24.9083 -2.52797 -23.2692 0 0 -16.4519 PRESSURE: 2888400 -11078.3 382.57 -94.5429 382.57 -11805.2 104.539 -61.9674 102.524 -13058.7 GPRESSURE: 2888400 1212.77 246.761 -20.158 178.952 671.298 19.7056 94.3273 46.7981 -1021.48 PRESSAVG: 2888400 739.423 110.514 -19.9626 110.514 470.129 221.104 5.81065 220.759 -1195.57 GPRESSAVG: 2888400 745.469 124.574 -29.1922 109.592 472.501 221.239 10.9783 204.978 -1206.56 ENERGY: 2888400 6302.3483 12289.0546 5020.1595 250.6292 -113938.5622 1359.9024 1.6546 0.0000 35184.6034 -53530.2102 308.2656 -88714.8137 -53343.3858 307.0431 -11980.7659 287.5318 455328.3448 4.6595 3.8024 SMD 2888500 -24.7483 -2.90719 -23.1676 0 0 -23.5845 PRESSURE: 2888500 -11779.4 151.601 24.8888 151.601 -11774.5 287.781 51.8539 274.982 -13484.3 GPRESSURE: 2888500 536.247 207.319 121.175 63.6556 299.777 161.787 18.9839 31.0172 -1593.08 PRESSAVG: 2888500 639.24 129.92 -71.9035 129.92 554.043 218.832 -42.2342 211.53 -1254.21 GPRESSAVG: 2888500 635.189 130.213 -65.1685 128.064 546.708 219.37 -51.5927 209.778 -1254.31 ENERGY: 2888500 6378.2590 12239.0630 5031.4051 251.0112 -113547.4569 1061.7477 2.8269 0.0000 35057.8189 -53525.3252 307.1548 -88583.1441 -53340.3911 307.7864 -12346.0826 -252.3530 456559.2891 -20.3076 -24.1362 SMD 2888600 -24.6981 -3.17781 -23.3952 0 0 -7.84025 PRESSURE: 2888600 -11415.8 30.985 134.784 30.985 -11355.4 189.678 172.344 170.206 -12891 GPRESSURE: 2888600 622.014 -38.2265 59.4771 18.9546 642.951 127.242 144.361 121.921 -973.408 PRESSAVG: 2888600 636.826 85.9852 23.595 85.9852 569.514 160.395 53.1475 143.65 -1230.84 GPRESSAVG: 2888600 646.596 79.9523 19.0918 86.7415 563.398 163.03 65.0487 149.577 -1225.71 ENERGY: 2888600 6334.2968 12317.4807 5037.6014 251.6687 -113657.8248 1257.1976 3.9899 0.0000 34887.7655 -53567.8242 305.6649 -88455.5897 -53383.6718 307.1974 -11887.3897 97.1858 456232.9115 -8.1676 -5.2389 SMD 2888700 -24.7517 -3.35479 -22.8721 0 0 -44.2541 PRESSURE: 2888700 -11474.2 -126.819 244.523 -126.819 -11723.9 157.818 281.886 139.419 -13528.5 GPRESSURE: 2888700 217.16 21.1955 -83.9401 -117.645 82.9477 142.042 118.162 161.251 -1703.35 PRESSAVG: 2888700 721.423 9.34682 88.795 9.34682 501.219 77.9861 129.149 57.2777 -1162.02 GPRESSAVG: 2888700 717.902 13.6325 83.8317 11.0168 505.641 76.0454 128.965 63.4851 -1158.02 ENERGY: 2888700 6374.7696 12214.1210 5018.0739 249.6509 -113438.5962 970.9758 5.5907 0.0000 35134.6999 -53470.7144 307.8284 -88605.4143 -53287.8131 307.8839 -12242.2159 -467.7472 457152.0415 20.2086 21.8418 SMD 2888800 -24.8253 -3.65866 -22.8818 0 0 -43.6451 PRESSURE: 2888800 -10638.2 -109.153 283.998 -109.153 -11161.7 198.116 314.691 191.929 -13007.3 GPRESSURE: 2888800 1146.11 -67.1604 360.14 5.87882 706.533 241.066 144.595 119.162 -924.112 PRESSAVG: 2888800 687.406 -82.715 111.342 -82.715 507.223 127.433 141.34 114.639 -1222.69 GPRESSAVG: 2888800 682.944 -75.8262 115.478 -80.0937 512.887 131.874 127.42 99.4756 -1214.99 ENERGY: 2888800 6369.8952 12098.6131 4985.3168 233.9024 -113544.0176 1270.6391 4.4250 0.0000 35109.3068 -53471.9191 307.6059 -88581.2259 -53285.5671 308.8021 -11602.3749 309.5113 457546.2162 -9.3551 -6.3860 SMD 2888900 -24.9069 -3.74731 -23.1952 0 0 -21.939 PRESSURE: 2888900 -12163.7 248.939 -105.425 248.939 -11878.7 227.831 -78.1407 223.917 -14017.4 GPRESSURE: 2888900 371.663 76.1499 -106.924 339.262 342.973 219.302 -123.6 311.653 -1533.08 PRESSAVG: 2888900 667.946 98.5472 19.1106 98.5472 486.724 124.281 48.02 119.911 -1118.88 GPRESSAVG: 2888900 679.741 88.6197 19.8433 94.5648 489.616 118.42 59.1296 130.459 -1117.9 ENERGY: 2888900 6401.0800 12115.0509 4986.9617 245.7708 -113914.0970 1440.9655 3.2528 0.0000 35083.3465 -53637.6689 307.3785 -88721.0154 -53445.2607 307.0707 -12686.6000 -272.8153 457435.9218 11.9314 17.1536 SMD 2889000 -24.9413 -3.74655 -23.0612 0 0 -31.3206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2889000 -11574.9 -92.4347 252.035 -92.4347 -11737.4 35.9722 289.183 27.7665 -13549.3 GPRESSURE: 2889000 568.043 24.8971 54.1235 64.8882 557.049 130.069 203.179 -13.4602 -1368.48 PRESSAVG: 2889000 788.744 -15.1057 78.7344 -15.1057 521.979 116.126 110.815 110.303 -1266.56 GPRESSAVG: 2889000 789.878 -9.47737 78.7974 -17.9906 521.711 118.593 105.815 116.19 -1272.04 TIMING: 2889000 CPU: 67210.2, 0.0233811/step Wall: 67210.2, 0.0233811/step, 20.2052 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2889000 6344.2461 12158.4668 4964.0192 241.5416 -113596.9578 1438.8325 4.0308 0.0000 34745.6677 -53700.1531 304.4199 -88445.8208 -53516.3053 306.7803 -12287.1897 -81.1303 457469.8257 14.7219 13.1817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2889000 WRITING COORDINATES TO DCD FILE AT STEP 2889000 WRITING COORDINATES TO RESTART FILE AT STEP 2889000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2889000 FINISHED WRITING RESTART VELOCITIES SMD 2889100 -24.5085 -3.49924 -23.1883 0 0 -22.5564 PRESSURE: 2889100 -10417.5 -423.29 -0.622693 -423.29 -11439.8 204.761 33.4637 198.714 -13146.7 GPRESSURE: 2889100 1706.42 -231.936 -249.411 -143.592 1192.39 21.8051 -72.1979 115.77 -750.559 PRESSAVG: 2889100 681.039 -22.0175 89.5985 -22.0175 511.812 9.18028 125.904 4.87764 -1216.45 GPRESSAVG: 2889100 677.706 -22.9604 85.8442 -20.0477 510.566 2.6277 121.704 -6.15637 -1212.76 ENERGY: 2889100 6357.4928 12118.6668 4968.9117 246.2554 -114111.6969 1772.4513 3.3340 0.0000 35032.4579 -53612.1270 306.9326 -88644.5849 -53436.4328 306.5778 -11668.0173 716.0806 454914.1363 -7.8658 -8.1622 SMD 2889200 -24.2038 -3.11966 -23.6427 0 -0 8.94356 PRESSURE: 2889200 -11758.6 -207.02 159.288 -207.02 -12358.3 -106.525 203.57 -110.369 -14036.6 GPRESSURE: 2889200 228.068 24.3388 237.201 -43.2757 135.029 -97.7477 183.859 -125.587 -1916.41 PRESSAVG: 2889200 866.004 -131.275 65.7471 -131.275 526.205 109.524 106.238 106.544 -1348.01 GPRESSAVG: 2889200 855.203 -132.604 57.8541 -125.744 522.874 112.638 115.044 102.243 -1352.4 ENERGY: 2889200 6371.8921 12205.1008 4984.2969 250.2956 -113438.1544 1084.1596 5.3983 0.0000 34946.1212 -53590.8899 306.1762 -88537.0110 -53408.1370 307.3918 -12717.8413 -517.7710 456577.4152 14.7326 8.5604 SMD 2889300 -24.4427 -3.18258 -23.4727 0 0 -2.93975 PRESSURE: 2889300 -11556.5 44.332 104.573 44.332 -11544.3 123.492 140.69 119.486 -13501.4 GPRESSURE: 2889300 594.107 -62.492 130.552 -27.9206 547.692 70.3459 211.719 -35.5359 -1160.74 PRESSAVG: 2889300 847.838 -45.5971 -11.2001 -45.5971 525.759 6.1252 31.4531 1.95487 -1362.61 GPRESSAVG: 2889300 855.329 -45.0683 -7.91207 -43.6527 521.605 18.2935 34.2495 -3.55376 -1364.28 ENERGY: 2889300 6396.1422 12236.6517 4892.7938 250.8487 -113714.6274 1345.9621 4.3477 0.0000 34973.3312 -53614.5500 306.4146 -88587.8812 -53430.6015 306.8319 -12200.7325 -6.3141 456654.9123 3.6612 4.2188 SMD 2889400 -24.7381 -3.60108 -23.0159 0 0 -34.7448 PRESSURE: 2889400 -11246.6 -157.105 -192.253 -157.105 -11701.3 169.14 -153.159 161.89 -13438.1 GPRESSURE: 2889400 1075.38 24.4542 -232.344 -251.865 438.814 138.226 -20.2139 198.936 -1180.67 PRESSAVG: 2889400 774.777 -87.6007 1.73393 -87.6007 508.11 3.04908 37.3412 -0.687137 -1219.23 GPRESSAVG: 2889400 779.567 -82.9769 8.16899 -91.412 509.757 -3.36166 24.7794 12.2449 -1218.52 ENERGY: 2889400 6281.4614 12256.7909 4974.8551 235.3857 -113649.8234 1245.5220 3.7139 0.0000 35058.1486 -53593.9457 307.1577 -88652.0943 -53409.0229 307.3947 -12128.6932 111.1754 456784.6110 21.2192 23.6012 SMD 2889500 -24.8505 -3.70255 -23.1969 0 0 -22.2385 PRESSURE: 2889500 -11729.5 -231.647 4.22063 -231.647 -12369.6 227.358 40.724 223.03 -13658.9 GPRESSURE: 2889500 599.368 -92.099 -38.6972 -230.869 -68.8045 186.37 89.4007 374.956 -1375.43 PRESSAVG: 2889500 696.922 -66.3115 -216.641 -66.3115 373.575 161.65 -176.068 154.576 -1110.54 GPRESSAVG: 2889500 693.75 -72.9899 -222.187 -65.9913 379.539 160.132 -161.315 153.619 -1106.68 ENERGY: 2889500 6352.8301 12146.9374 4942.8874 235.1783 -113483.4498 1180.5793 2.9666 0.0000 35031.2258 -53590.8449 306.9218 -88622.0707 -53406.7053 306.9666 -12586.0013 -281.6215 457174.9997 -13.3468 -11.1318 SMD 2889600 -24.7554 -3.22919 -23.2864 0 0 -16.0947 PRESSURE: 2889600 -11159.3 -323.844 -517.623 -323.844 -11629.3 239.987 -488.568 229.147 -13589 GPRESSURE: 2889600 948.565 -86.4626 -515.814 -55.3027 601.442 252.226 -325.108 81.9898 -1193.66 PRESSAVG: 2889600 886.391 -97.4093 -56.8093 -97.4093 404.652 188.882 -25.553 180.152 -1269.77 GPRESSAVG: 2889600 877.663 -92.3508 -45.4607 -101.591 408.085 174.099 -36.9569 182.013 -1266.55 ENERGY: 2889600 6291.2373 12192.7442 4903.7852 230.0310 -113625.8049 1345.4666 1.9704 0.0000 35033.7360 -53626.8342 306.9438 -88660.5702 -53441.7431 306.6997 -12125.8647 118.7826 456330.6225 7.0926 6.4001 SMD 2889700 -24.5234 -2.99271 -23.2649 0 0 -17.655 PRESSURE: 2889700 -11729.2 -160.032 -173.784 -160.032 -11959.8 604.053 -142.642 593.451 -14196.9 GPRESSURE: 2889700 512.507 -51.1864 -80.443 -117.27 144.362 303.952 -147.076 402.371 -1772.28 PRESSAVG: 2889700 759.874 -61.1932 -50.3323 -61.1932 446.181 160.5 -18.9473 149.073 -1190.81 GPRESSAVG: 2889700 764.909 -64.188 -54.569 -47.3988 436.538 164.38 -21.0242 142.21 -1187.55 ENERGY: 2889700 6359.0561 12231.6436 4992.9036 249.0606 -113638.7502 1282.4979 2.2602 0.0000 34964.7613 -53556.5668 306.3395 -88521.3280 -53371.0294 307.1344 -12628.6328 -371.8040 456880.3804 5.0812 4.6321 SMD 2889800 -24.3367 -2.86824 -23.2641 0 0 -17.7786 PRESSURE: 2889800 -11791.1 20.4078 401.72 20.4078 -11663.7 -256.417 432.948 -268.478 -13348.7 GPRESSURE: 2889800 748.44 -12.3563 181.313 -72.5277 384.528 -101.446 441.37 -108.614 -1274.79 PRESSAVG: 2889800 725.578 11.4887 75.5674 11.4887 561.854 133.472 103.189 123.528 -1213.13 GPRESSAVG: 2889800 727.621 15.1924 76.442 11.3772 559.143 145.917 101.848 134.074 -1222.61 ENERGY: 2889800 6288.3928 12245.3892 4984.9466 230.7402 -113364.0713 1156.7010 3.4270 0.0000 34940.6547 -53513.8198 306.1283 -88454.4745 -53332.8248 307.4312 -12267.8611 -47.2756 456294.4241 24.7684 21.3861 SMD 2889900 -24.4591 -3.35901 -23.4827 0 0 -2.6623 PRESSURE: 2889900 -11961.1 196.815 268.365 196.815 -11350.8 -146.229 278.89 -151.625 -12890.6 GPRESSURE: 2889900 524.778 91.5323 277.586 123.441 777.644 66.4821 284.83 -36.8979 -930.761 PRESSAVG: 2889900 811.002 -23.9547 132.903 -23.9547 469.514 116.177 155.515 106.936 -1221.25 GPRESSAVG: 2889900 813.146 -32.2927 125.348 -30.7506 467.886 115.293 171.799 108.151 -1225.15 ENERGY: 2889900 6386.7511 12086.2378 4965.1974 241.7771 -113565.0173 1188.7236 2.5985 0.0000 35226.3052 -53467.4266 308.6310 -88693.7318 -53287.5420 307.0845 -12067.5124 123.8868 455188.4640 19.7553 18.6282 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2890000 -25.1156 -3.50328 -23.445 0 0 -5.34797 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2890000 -12069.2 -112.784 248.593 -112.784 -11835 -295.839 265.952 -303.384 -13217.8 GPRESSURE: 2890000 128.501 -128.038 290.183 -103.459 251.411 0.499197 274.934 163.008 -1499.77 PRESSAVG: 2890000 780.416 65.7409 -4.4326 65.7409 511.609 52.0379 13.1117 44.2337 -1256.36 GPRESSAVG: 2890000 764.215 67.4923 -6.39599 62.2694 524.88 48.578 2.52378 45.9004 -1256.59 TIMING: 2890000 CPU: 67233.6, 0.023318/step Wall: 67233.6, 0.023318/step, 20.1441 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890000 6342.6804 12123.3775 5007.1946 225.7559 -113213.6721 1142.9833 2.0355 0.0000 34899.6691 -53469.9758 305.7692 -88369.6449 -53283.5569 307.1239 -12374.0227 -373.2856 456706.5887 11.8873 10.8344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2890000 WRITING COORDINATES TO DCD FILE AT STEP 2890000 WRITING COORDINATES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART VELOCITIES SMD 2890100 -25.3133 -3.94565 -23.4624 0 0 -4.21328 PRESSURE: 2890100 -11540 -214.223 91.9473 -214.223 -11374.9 -144.774 110.394 -147.714 -12250.1 GPRESSURE: 2890100 753.796 -33.084 70.3632 86.5182 683.094 180.445 289.248 -82.6333 -383.382 PRESSAVG: 2890100 591.59 -18.5065 117.167 -18.5065 489.481 111.875 135.969 107.08 -1064.46 GPRESSAVG: 2890100 596.519 -14.3271 135.2 -9.26794 484.337 110.976 130.285 97.0055 -1057.26 ENERGY: 2890100 6318.7498 12077.5618 5004.7837 236.3532 -113597.7526 1523.5182 2.0354 0.0000 35021.6244 -53413.1262 306.8377 -88434.7505 -53231.3640 307.1277 -11721.6571 351.1692 456616.2606 5.5355 7.8657 SMD 2890200 -24.9405 -4.10603 -23.1462 0 0 -26.2522 PRESSURE: 2890200 -11711.4 -124.514 128.968 -124.514 -11570.9 200.587 145.682 191.902 -13222.9 GPRESSURE: 2890200 498.2 46.3637 0.754158 -93.816 460.582 234.468 99.9379 227.087 -1305.95 PRESSAVG: 2890200 710.526 36.955 -8.94974 36.955 543.148 20.8057 8.42816 15.0517 -1179.15 GPRESSAVG: 2890200 718.634 35.1048 -8.61371 21.3737 546.217 30.6103 9.80503 19.3482 -1183.33 ENERGY: 2890200 6352.2415 12117.9672 5017.3760 258.3889 -113402.9350 1248.6962 2.3153 0.0000 35079.4344 -53326.5156 307.3442 -88405.9500 -53150.6442 307.5593 -12168.3988 -115.7226 457802.1304 24.8425 27.1733 SMD 2890300 -24.3519 -4.06961 -23.0919 0 0 -30.0943 PRESSURE: 2890300 -11431.4 -23.5099 111.26 -23.5099 -12052.5 193.604 115.114 185.131 -13155.7 GPRESSURE: 2890300 516.308 -198.93 -14.7569 33.6309 215.493 101.785 137.373 283.512 -1335.48 PRESSAVG: 2890300 665.136 -46.2698 56.0887 -46.2698 448.674 100.3 68.1372 92.0283 -1103.78 GPRESSAVG: 2890300 665.104 -45.3174 57.4729 -44.6186 457.589 92.2734 70.1623 93.6062 -1105.89 ENERGY: 2890300 6398.6114 12155.6877 5042.6177 264.4520 -113300.8580 1081.1875 1.0324 0.0000 35054.8165 -53302.4528 307.1285 -88357.2693 -53117.5984 307.9086 -12213.2120 -201.2254 456844.7939 3.3431 5.6013 SMD 2890400 -24.2996 -3.94845 -23.2484 0 0 -19.2868 PRESSURE: 2890400 -11313.5 -205.925 -117.64 -205.925 -12281.3 136.544 -104.45 130.543 -13083.6 GPRESSURE: 2890400 803.642 -129.111 -117.051 -173.095 628.899 214.405 -102.513 204.564 -1204.94 PRESSAVG: 2890400 730.608 -25.4648 50.5085 -25.4648 474.997 144.077 60.6917 136.981 -1242.11 GPRESSAVG: 2890400 729.69 -28.6318 37.2726 -21.258 470.724 147.395 60.8988 135.326 -1239.87 ENERGY: 2890400 6383.6824 12231.6373 5007.1586 239.4177 -113746.1338 1328.1386 1.8941 0.0000 35225.0648 -53329.1403 308.6201 -88554.2052 -53142.4475 308.8350 -12226.1312 75.8672 456071.0437 -12.1686 -13.1527 SMD 2890500 -24.4511 -3.72216 -23.3426 0 0 -12.8106 PRESSURE: 2890500 -12115.7 257.68 130.56 257.68 -12434.2 317.161 149.789 316.871 -13554.8 GPRESSURE: 2890500 273.498 203.055 67.6972 182.375 366.467 225.803 165.403 386.015 -1513.45 PRESSAVG: 2890500 685.465 55.8106 -9.47513 55.8106 450.431 99.0637 2.61444 98.4537 -1096.15 GPRESSAVG: 2890500 685.619 49.4906 -7.61006 69.9571 444.455 101.035 5.00402 95.5872 -1102.29 ENERGY: 2890500 6468.4862 12257.7932 5069.2235 260.3464 -113546.6944 1106.1448 1.7408 0.0000 34913.9434 -53469.0161 305.8943 -88382.9595 -53288.6527 308.1489 -12701.5648 -291.1615 456861.9206 13.2497 9.2601 SMD 2890600 -24.4828 -3.74273 -23.2084 0 0 -22.2087 PRESSURE: 2890600 -11835.4 -51.4532 -315.419 -51.4532 -11906.6 194.831 -289.826 192.395 -13837.4 GPRESSURE: 2890600 414.641 -183.507 -297.005 -62.4721 500.809 184.656 -151.071 268.655 -1653.56 PRESSAVG: 2890600 547.817 58.2775 -4.52654 58.2775 563.599 78.8729 18.9189 78.5806 -1092.14 GPRESSAVG: 2890600 548.762 70.1308 -4.79508 48.886 556.783 73.2619 25.5181 82.5576 -1092.76 ENERGY: 2890600 6396.0819 12371.1755 5000.8892 242.7642 -113569.3601 1257.2489 1.4440 0.0000 34944.4005 -53355.3557 306.1611 -88299.7563 -53171.3967 307.8611 -12526.4703 -246.0370 456138.9600 6.4266 4.2616 SMD 2890700 -24.6051 -3.80974 -23.1533 0 0 -26.101 PRESSURE: 2890700 -11635.2 -110.444 -175.457 -110.444 -11811.3 130.95 -163.065 125.466 -13249.6 GPRESSURE: 2890700 754.586 -52.7286 -11.7716 -17.4234 340.051 274.379 -149.775 147.789 -1295.94 PRESSAVG: 2890700 596.259 11.2155 89.8828 11.2155 525.092 62.7774 109.024 58.7873 -1172.23 GPRESSAVG: 2890700 600.714 -3.08232 92.1918 17.4524 532.712 68.4533 114.223 59.222 -1170.97 ENERGY: 2890700 6376.9699 12324.8724 4967.1876 239.5057 -113674.6642 1272.0036 1.4632 0.0000 35222.7190 -53269.9427 308.5996 -88492.6617 -53086.2036 308.5794 -12232.0216 -67.1005 456669.7054 -16.9581 -12.5159 SMD 2890800 -25.0905 -4.25042 -23.2963 0 0 -16.2406 PRESSURE: 2890800 -10752.6 -226.253 -272.091 -226.253 -11135.1 -60.6442 -277.166 -66.6075 -12505.7 GPRESSURE: 2890800 1772.78 41.4991 -14.2542 -108.201 1309.97 -36.3317 -121.648 32.961 -195.692 PRESSAVG: 2890800 678.284 -47.2126 40.5699 -47.2126 423.905 93.8947 43.005 90.6497 -1114.36 GPRESSAVG: 2890800 668.892 -48.7815 41.8819 -52.5136 420.596 93.6589 30.0152 80.3932 -1111.16 ENERGY: 2890800 6360.0315 12260.9820 5038.3766 246.4739 -113686.5844 1508.2819 0.4511 0.0000 34978.8637 -53293.1237 306.4630 -88271.9874 -53108.5542 308.2587 -11464.4747 962.3503 455074.0247 -4.0565 -7.2242 SMD 2890900 -25.4023 -4.64838 -23.3178 0 0 -14.8128 PRESSURE: 2890900 -11271.2 -80.0805 -50.8901 -80.0805 -11760.6 269.091 -61.443 262.926 -13139.7 GPRESSURE: 2890900 888.887 -162.467 100.087 -102.7 419.21 232.866 -48.1656 28.7368 -1174.12 PRESSAVG: 2890900 682.779 -137.225 -42.2777 -137.225 436.713 -19.159 -43.8331 -24.9205 -1120.02 GPRESSAVG: 2890900 683.779 -133.137 -50.019 -134.404 431.789 -28.0784 -40.5155 -15.1646 -1123.63 ENERGY: 2890900 6343.5816 12363.5120 4964.3201 264.8307 -113507.7766 1201.7614 0.7718 0.0000 35051.8426 -53317.1563 307.1024 -88368.9990 -53137.2095 307.6969 -12057.1721 44.6582 456090.9823 -0.1766 -2.6860 SMD 2891000 -25.3991 -4.31223 -23.096 0 0 -30.2932 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2891000 -11471.9 412.012 319.189 412.012 -12209.7 -149.863 298.452 -155.176 -13666.7 GPRESSURE: 2891000 478.298 90.2298 219.819 180.443 -216.596 -111.95 155.439 -227.668 -1542.63 PRESSAVG: 2891000 783.213 -21.8089 88.5669 -21.8089 428.898 -36.8421 69.9376 -40.8661 -1169.26 GPRESSAVG: 2891000 785.663 -17.5653 93.7743 -28.2731 430.167 -28.8263 69.2627 -53.8471 -1168.61 TIMING: 2891000 CPU: 67256.8, 0.0232077/step Wall: 67256.8, 0.0232077/step, 20.0424 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2891000 6349.4774 12217.1849 5020.8522 237.3528 -113351.1307 1135.1880 1.2196 0.0000 35146.1466 -53243.7092 307.9287 -88389.8558 -53061.1056 307.6644 -12449.4576 -426.9752 456459.7888 14.2848 15.7393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2891000 WRITING COORDINATES TO DCD FILE AT STEP 2891000 WRITING COORDINATES TO RESTART FILE AT STEP 2891000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2891000 FINISHED WRITING RESTART VELOCITIES SMD 2891100 -24.7083 -3.8585 -23.471 0 0 -4.30637 PRESSURE: 2891100 -11108.3 247.945 390.761 247.945 -11614.8 -343.818 376.846 -341.489 -13499.6 GPRESSURE: 2891100 1188.82 109.38 243.832 272.563 503.714 -166.714 242.356 -208.713 -1061.33 PRESSAVG: 2891100 712.163 56.4914 61.7252 56.4914 491.73 -13.4032 42.9773 -13.7039 -1145.81 GPRESSAVG: 2891100 711.344 52.4843 51.9971 52.3381 493.898 -10.6403 34.9508 -6.48731 -1139.75 ENERGY: 2891100 6353.4389 12166.4467 5038.6983 259.6432 -113643.2273 1345.1537 0.5842 0.0000 35204.1891 -53275.0731 308.4372 -88479.2622 -53083.4994 307.8420 -12074.2167 210.4016 455849.7213 19.3597 21.8320 SMD 2891200 -24.4449 -3.49763 -23.4537 0 0 -5.57832 PRESSURE: 2891200 -11727.4 -208.365 167.062 -208.365 -11572.4 -560.121 159.215 -573.295 -12749.7 GPRESSURE: 2891200 620.726 -92.5088 80.7481 9.0304 522.689 -307.574 91.9637 -280.283 -797.839 PRESSAVG: 2891200 550.566 46.3008 27.034 46.3008 574.805 -173.191 16.6415 -178.113 -1156.29 GPRESSAVG: 2891200 550.368 50.5511 32.2963 53.5446 580.284 -178.79 27.7515 -167.906 -1160.28 ENERGY: 2891200 6369.1667 12096.3034 5014.7413 252.3116 -113394.1398 1222.1608 1.2923 0.0000 35144.7527 -53293.4109 307.9165 -88438.1636 -53112.1135 308.2252 -12016.4853 115.1920 455066.1136 -10.3080 -9.8744 SMD 2891300 -24.5167 -3.31267 -23.5428 0 -0 0.543706 PRESSURE: 2891300 -11307.4 -156.085 81.5417 -156.085 -11967.1 -265.144 83.568 -287.681 -13452.1 GPRESSURE: 2891300 913.054 112.768 142.904 -75.4618 532.245 -53.7853 -46.9799 -34.9445 -1190.07 PRESSAVG: 2891300 615.722 -56.5387 80.5159 -56.5387 475.26 -98.2245 75.9305 -114.002 -1021.05 GPRESSAVG: 2891300 617.104 -65.5157 86.7613 -45.2222 473.368 -92.6813 68.494 -123.265 -1022.59 ENERGY: 2891300 6421.4858 12123.9433 5009.7164 260.2673 -113731.6449 1378.4099 2.7609 0.0000 35228.6026 -53306.4587 308.6511 -88535.0612 -53114.3309 308.1936 -12242.2116 85.0749 455092.3879 23.3118 22.6285 SMD 2891400 -24.6872 -3.22222 -23.5727 0 -0 2.55313 PRESSURE: 2891400 -11408.1 -118.222 175.047 -118.222 -11512.5 -593.299 184.411 -614.025 -13753.6 GPRESSURE: 2891400 825.342 -82.9627 197.154 -140.463 882.521 -420.82 113.331 -303.282 -1478.1 PRESSAVG: 2891400 657.623 -0.879714 88.7674 -0.879714 481.741 -81.8939 95.0679 -103.749 -1192.2 GPRESSAVG: 2891400 653.81 10.8162 87.1102 -13.2879 482.146 -90.2293 104.056 -92.476 -1184.94 ENERGY: 2891400 6385.6622 12123.7105 5009.6462 258.0436 -113574.6224 1360.3522 2.0607 0.0000 35191.1386 -53244.0085 308.3229 -88435.1471 -53057.0874 308.2075 -12224.7492 76.5871 456285.9534 -17.6110 -16.3285 SMD 2891500 -24.8047 -3.07329 -23.6937 0 -0 10.8855 PRESSURE: 2891500 -11491.7 230.203 -26.9984 230.203 -11781.9 -166.415 -6.00956 -178.667 -13352.5 GPRESSURE: 2891500 674.835 158.853 -25.7786 -1.28308 420.673 48.7889 87.8045 -188.731 -1417.36 PRESSAVG: 2891500 732.163 68.1279 33.4185 68.1279 426.9 -62.6475 49.3075 -78.4435 -1220.53 GPRESSAVG: 2891500 730.71 64.3587 28.593 65.0152 434.033 -59.2875 42.2368 -83.4768 -1226.73 ENERGY: 2891500 6330.2464 12257.1230 4964.1070 256.4155 -113478.6871 1256.7330 1.1917 0.0000 35098.9284 -53313.9421 307.5150 -88412.8705 -53131.4215 308.2035 -12208.6933 -107.2844 456997.5445 -20.4903 -20.6614 SMD 2891600 -24.7029 -3.00547 -23.5741 0 -0 2.5114 PRESSURE: 2891600 -11752 -58.2182 -181.685 -58.2182 -11681.7 53.3014 -165.633 48.6096 -13063.4 GPRESSURE: 2891600 458.021 12.3617 -126.466 -71.8302 477.41 38.6763 -167.205 143.152 -993.16 PRESSAVG: 2891600 687.607 16.6641 -63.2152 16.6641 613.867 -55.3459 -46.0714 -64.7702 -1213.05 GPRESSAVG: 2891600 688.763 4.9195 -56.1421 18.9356 609.139 -59.3901 -54.1798 -62.7122 -1210.25 ENERGY: 2891600 6465.7120 12215.0624 5003.9475 237.9814 -113622.9954 1246.3162 0.6836 0.0000 35102.1724 -53351.1198 307.5434 -88453.2922 -53166.6815 307.3011 -12165.6900 -19.2430 457041.7588 29.4739 29.2166 SMD 2891700 -24.79 -2.98713 -23.048 0 0 -34.1129 PRESSURE: 2891700 -11197.5 -27.8669 -220.745 -27.8669 -11922.2 -223.284 -202.423 -226.621 -13705 GPRESSURE: 2891700 801.7 29.5441 -137.437 -245.206 361.301 -94.8303 -62.3557 -84.2547 -1591.75 PRESSAVG: 2891700 691.872 49.2792 -54.47 49.2792 514.348 77.3287 -38.173 72.0614 -1196.39 GPRESSAVG: 2891700 699.504 62.4049 -50.5146 40.7983 507.301 93.3202 -34.5552 64.646 -1192.68 ENERGY: 2891700 6419.6410 12224.4099 4999.9015 252.9153 -113816.5433 1497.3378 1.3154 0.0000 35068.0677 -53352.9547 307.2446 -88421.0224 -53165.9380 307.7084 -12274.8894 -142.9173 455814.4336 3.2768 4.7073 SMD 2891800 -24.6715 -3.04677 -22.9662 0 0 -39.8685 PRESSURE: 2891800 -11074.5 470.354 -137.444 470.354 -11929.1 -356.048 -121.89 -357.125 -13122.1 GPRESSURE: 2891800 1053.86 273.074 -88.5019 208.368 488.509 -176.913 217.033 -183.203 -957.204 PRESSAVG: 2891800 723.805 123.466 -53.2784 123.466 391.897 59.1206 -33.8825 53.4321 -1101.65 GPRESSAVG: 2891800 713.831 118.339 -58.9486 127.674 393.023 52.7861 -27.12 50.6631 -1099.35 ENERGY: 2891800 6338.0157 12225.7011 4976.8706 252.3579 -113663.4535 1396.9713 0.8501 0.0000 35029.0333 -53443.6535 306.9026 -88472.6868 -53262.5537 307.9016 -12041.9130 195.0537 456294.5796 4.6853 2.5029 SMD 2891900 -24.0344 -3.31236 -23.156 0 0 -26.7492 PRESSURE: 2891900 -11546.4 436.105 -274.583 436.105 -11417.6 17.5711 -268.547 9.03197 -12975.6 GPRESSURE: 2891900 797.522 -12.6568 -20.5286 264.149 638.632 5.8929 65.4313 -47.1378 -999.005 PRESSAVG: 2891900 623.517 17.9112 -99.465 17.9112 460.977 104.258 -89.8666 97.8497 -1042.41 GPRESSAVG: 2891900 633.188 22.131 -103.949 29.042 462.997 100.629 -90.331 97.9875 -1052.05 ENERGY: 2891900 6219.2926 12238.4187 5015.2964 253.4524 -113471.4185 1278.8869 0.7335 0.0000 34926.0790 -53539.2590 306.0006 -88465.3380 -53355.8284 307.1235 -11979.8455 145.7165 455455.3268 14.0294 14.7104 SMD 2892000 -23.9321 -3.81436 -23.2932 0 0 -17.2835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2892000 -12094 387.425 130.566 387.425 -12611.4 372.131 141.304 357.959 -13313.2 GPRESSURE: 2892000 359.904 1.54392 200.773 111.568 -190.929 267.531 228.997 107.123 -1448.01 PRESSAVG: 2892000 684.765 174.134 -17.4123 174.134 490.477 61.5228 -12.9355 50.7057 -1187.38 GPRESSAVG: 2892000 686.223 171.33 -11.5408 155.424 488.84 57.2732 -13.1071 49.5233 -1181.86 TIMING: 2892000 CPU: 67280, 0.0232722/step Wall: 67280, 0.0232722/step, 20.0917 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2892000 6353.8992 12246.6357 5019.3619 269.6213 -113194.4262 1009.7441 1.3521 0.0000 34899.8795 -53393.9325 305.7710 -88293.8120 -53212.4147 306.4313 -12672.8562 -426.3464 455590.7157 -4.0458 -2.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2892000 WRITING COORDINATES TO DCD FILE AT STEP 2892000 WRITING COORDINATES TO RESTART FILE AT STEP 2892000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2892000 FINISHED WRITING RESTART VELOCITIES SMD 2892100 -24.5182 -4.0622 -22.7981 0 0 -51.7567 PRESSURE: 2892100 -11725 -135.585 158.529 -135.585 -11827.9 380.746 184.572 364.149 -13055 GPRESSURE: 2892100 816.172 -268.323 282.268 -160.912 566.79 224.795 383.142 90.3949 -925.041 PRESSAVG: 2892100 571.599 196.419 64.3433 196.419 456.959 120.741 81.5228 105.928 -1024.71 GPRESSAVG: 2892100 566.019 199.506 68.6573 202.392 461.951 121.549 88.2573 107.28 -1026.2 ENERGY: 2892100 6380.5162 12038.5373 4993.2052 238.5409 -113680.4172 1431.8555 2.1754 0.0000 35303.4274 -53292.1593 309.3067 -88595.5868 -53110.5903 308.4719 -12202.6439 152.6400 455618.6336 1.2821 0.5915 SMD 2892200 -25.169 -3.96564 -22.4399 0 0 -76.7146 PRESSURE: 2892200 -11785.2 -7.50024 -113.791 -7.50024 -12367.1 416.256 -83.0627 404.068 -13061.4 GPRESSURE: 2892200 353.241 -77.9731 -60.6711 -131.705 122.622 160.9 69.0483 228.061 -1273.76 PRESSAVG: 2892200 611.591 -88.9898 13.9759 -88.9898 464.083 139.934 48.8161 123.862 -1120.61 GPRESSAVG: 2892200 611.336 -88.8861 9.26052 -80.4229 465.374 143.868 42.7321 121.588 -1128.92 ENERGY: 2892200 6344.9784 12289.8893 4983.1161 251.9461 -113498.3445 1234.3262 2.6982 0.0000 35022.1964 -53369.1940 306.8427 -88391.3904 -53178.2544 308.6801 -12404.5631 -265.9667 455443.2050 -14.9792 -17.4040 LDB: ============= START OF LOAD BALANCING ============== 67329.1 LDB: ============== END OF LOAD BALANCING =============== 67329.1 SMD 2892300 -25.0108 -4.46309 -22.6725 0 0 -60.6209 PRESSURE: 2892300 -11389.2 16.931 -364.56 16.931 -12096.9 158.017 -339.036 143.101 -13778.2 GPRESSURE: 2892300 773.522 -121.991 -133.332 -39.4535 242.9 -48.0646 -171.423 194.121 -1670.7 PRESSAVG: 2892300 680.937 117.081 -2.07107 117.081 501.687 146.48 26.0538 133.681 -1230.63 GPRESSAVG: 2892300 683.476 115.883 0.162304 117.741 495.999 148.542 20.7646 138.86 -1222.22 ENERGY: 2892300 6322.9962 12236.7133 4998.6384 236.2989 -113281.1096 884.9309 1.4786 0.0000 35276.5307 -53323.5226 309.0710 -88600.0533 -53137.2555 308.9585 -12421.4588 -218.0932 455431.6475 -16.0004 -14.2467 LDB: ============= START OF LOAD BALANCING ============== 67331.4 LDB: TIME 67331.4 LOAD: AVG 1.54246 MAX 1.57987 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25746 LDB: TIME 67331.4 LOAD: AVG 1.54246 MAX 1.57987 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25746 LDB: ============== END OF LOAD BALANCING =============== 67331.4 SMD 2892400 -24.9961 -4.82593 -23.4159 0 0 -9.03751 PRESSURE: 2892400 -11874.5 204.24 -226.421 204.24 -11270.3 120.622 -210.231 107.89 -12741.3 GPRESSURE: 2892400 615.384 14.7921 -60.0868 39.8047 865.727 179.374 112.85 245.607 -1018.72 PRESSAVG: 2892400 739.024 -69.1644 -29.7414 -69.1644 564.717 182.706 -15.2116 167.665 -1302.83 GPRESSAVG: 2892400 733.907 -59.9435 -35.2535 -75.0029 559.353 179.002 -8.39965 170.974 -1295.23 ENERGY: 2892400 6345.1938 12254.2569 4993.1602 231.8204 -113697.5705 1418.4602 1.8763 0.0000 35132.5255 -53320.2771 307.8093 -88452.8026 -53134.4113 309.0888 -11962.0370 154.1299 455058.6522 0.3053 -0.6554 SMD 2892500 -24.9697 -4.99482 -23.5308 0 0 -1.1287 PRESSURE: 2892500 -10986.1 -221.91 -9.48953 -221.91 -11499.1 253.466 1.68806 236.176 -12895.2 GPRESSURE: 2892500 1413.45 -124.994 5.56146 -197.439 669.211 238.369 -13.4761 411.453 -890.781 PRESSAVG: 2892500 699.708 -5.08122 95.2802 -5.08122 503.882 76.31 109.303 63.3479 -1288.35 GPRESSAVG: 2892500 701.132 -14.3015 98.2221 -1.29213 508.907 79.4764 104.852 66.9154 -1291.4 ENERGY: 2892500 6354.6532 12250.1075 5023.8957 228.3825 -113608.1747 1357.7519 1.5584 0.0000 35107.2576 -53284.5679 307.5880 -88391.8255 -53101.9358 308.6460 -11793.4902 397.2949 455217.4852 -28.2523 -27.1197 SMD 2892600 -24.8539 -4.86889 -23.6307 0 -0 5.74613 PRESSURE: 2892600 -12028.5 264.793 22.2064 264.793 -11216.2 -7.13418 38.5251 -20.4106 -13579.3 GPRESSURE: 2892600 617.903 -112.115 -56.4175 41.3897 713.684 43.5543 -49.2728 60.5996 -1336.38 PRESSAVG: 2892600 661.282 83.1422 -0.165744 83.1422 500.215 64.5765 16.7014 45.9275 -1183.95 GPRESSAVG: 2892600 667.736 83.1016 0.203184 76.3127 507.253 71.8844 19.387 41.5689 -1191.57 ENERGY: 2892600 6364.5025 12118.6104 5010.5996 235.5500 -113595.7892 1335.6048 1.1354 0.0000 35254.1524 -53275.6340 308.8750 -88529.7864 -53092.7802 308.7931 -12274.6564 -1.5990 456053.0908 -7.4844 -5.5266 SMD 2892700 -25.0215 -4.84477 -23.1701 0 0 -26.3231 PRESSURE: 2892700 -12071.2 -147.952 -147.06 -147.952 -11790.3 337.05 -131.937 321.234 -13494.9 GPRESSURE: 2892700 318.614 -116.601 -212.564 -112.614 173.406 357.364 -118.831 168.592 -1498.7 PRESSAVG: 2892700 638.342 -63.6155 81.2185 -63.6155 593.716 13.574 95.7954 -1.72331 -1247 GPRESSAVG: 2892700 627.803 -61.8757 75.7346 -58.5279 588.768 10.6437 96.2483 -5.26939 -1241.54 ENERGY: 2892700 6384.5536 12212.8808 5026.4944 220.7823 -113288.6929 1153.3935 1.8304 0.0000 35011.2155 -53277.5423 306.7465 -88288.7579 -53098.2160 308.4624 -12452.1331 -335.5588 456555.0492 -4.9819 -8.3218 SMD 2892800 -25.0316 -4.40915 -23.4583 0 0 -6.37116 PRESSURE: 2892800 -11762.1 11.1899 -251.693 11.1899 -11622.7 -112.106 -244.815 -130.87 -13288.5 GPRESSURE: 2892800 585.851 15.5745 -384.334 111.486 741.866 10.1985 -55.3522 -112.988 -1327.51 PRESSAVG: 2892800 650.797 -20.7812 69.1697 -20.7812 404.735 20.8869 76.7905 0.649962 -1034.03 GPRESSAVG: 2892800 657.93 -15.101 77.1196 -22.8024 408.674 19.0283 70.5803 4.69899 -1040.06 ENERGY: 2892800 6307.2701 12218.5677 5024.0369 244.9145 -113161.2397 1075.0699 1.3161 0.0000 35016.6103 -53273.4541 306.7938 -88290.0645 -53082.6363 307.6619 -12224.4412 0.0681 456854.9843 7.1663 8.8474 SMD 2892900 -24.2628 -3.43914 -22.9695 0 0 -40.4045 PRESSURE: 2892900 -11650.8 78.3719 131.361 78.3719 -11561 160.747 147.181 142.232 -13556.6 GPRESSURE: 2892900 351.419 8.19527 26.1491 45.5806 556.741 122.921 101.112 -93.5525 -1562.01 PRESSAVG: 2892900 597.174 -14.71 17.4055 -14.71 509.907 62.0089 28.5407 43.9559 -1163.91 GPRESSAVG: 2892900 597.243 -21.5982 13.437 -7.01012 508.001 56.6152 25.2174 48.3563 -1160.64 ENERGY: 2892900 6423.8369 12252.2114 5017.9079 269.9635 -113128.9159 1010.3734 1.4492 0.0000 34913.9766 -53239.1971 305.8945 -88153.1737 -53058.3695 308.5792 -12256.1178 -217.9489 456750.6857 -18.9445 -18.4662 SMD 2893000 -23.9628 -3.07355 -22.816 0 0 -51.1372 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2893000 -11106.6 -90.5957 248.2 -90.5957 -11738.7 579.07 261.071 568.567 -13033.2 GPRESSURE: 2893000 898.473 -44.8838 71.5143 -239.917 295.622 93.8285 38.2315 190.073 -1066.28 PRESSAVG: 2893000 725.198 34.2732 8.46319 34.2732 419.709 130.127 23.618 115.872 -1153.46 GPRESSAVG: 2893000 715.748 35.0634 9.59679 25.6511 426.794 124.329 26.043 110.758 -1152.2 TIMING: 2893000 CPU: 67303.2, 0.0232082/step Wall: 67303.2, 0.0232082/step, 20.03 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2893000 6369.6781 12228.4155 5027.9662 248.3433 -113239.3198 1112.2648 1.4380 0.0000 34987.2459 -53263.9680 306.5365 -88251.2139 -53079.2779 308.5130 -11959.4703 42.6061 457134.3706 -2.8516 -3.2199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2893000 WRITING COORDINATES TO DCD FILE AT STEP 2893000 WRITING COORDINATES TO RESTART FILE AT STEP 2893000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2893000 FINISHED WRITING RESTART VELOCITIES SMD 2893100 -23.6355 -3.11971 -23.0048 0 0 -38.0861 PRESSURE: 2893100 -11860.1 213.665 -219.68 213.665 -11611.2 268.824 -205.552 264.203 -13125.3 GPRESSURE: 2893100 634.024 100.636 -70.0163 31.3258 561.951 -24.1178 -45.6237 112.345 -1029.09 PRESSAVG: 2893100 730.872 -38.9199 63.5251 -38.9199 463.051 133.902 75.5778 127.598 -1176.42 GPRESSAVG: 2893100 743.329 -38.5397 64.1244 -36.7092 449.093 131.409 82.112 124.948 -1170.49 ENERGY: 2893100 6412.2953 12318.1580 4987.2388 259.4463 -113821.6547 1488.5004 1.2997 0.0000 34942.8706 -53411.8457 306.1477 -88354.7163 -53230.2635 308.1528 -12198.8645 55.6272 456991.7199 5.8359 7.3092 SMD 2893200 -23.3253 -3.71397 -23.4032 0 0 -10.4799 PRESSURE: 2893200 -11778.7 107.719 -98.3259 107.719 -11811.1 26.8432 -91.9325 10.1168 -13691.7 GPRESSURE: 2893200 544.933 55.4012 -201.744 -98.6911 418.77 -31.9344 -142.955 -12.3319 -1544.2 PRESSAVG: 2893200 610.51 -24.7292 44.6574 -24.7292 502.169 204.821 54.2962 195.685 -1099.95 GPRESSAVG: 2893200 604.006 -22.1662 36.3366 -22.9288 512.193 217.811 56.0027 208.604 -1110.83 ENERGY: 2893200 6272.1269 12185.7214 5030.2485 235.4519 -113397.8066 1184.8707 1.2970 0.0000 35133.3017 -53354.7886 307.8161 -88488.0902 -53164.8162 307.5908 -12427.1807 -193.4993 458051.2237 4.2429 1.7901 SMD 2893300 -23.8904 -4.17854 -23.4298 0 0 -8.70149 PRESSURE: 2893300 -11836.8 237.87 151.515 237.87 -11724.2 389.143 155.507 364.359 -13622.2 GPRESSURE: 2893300 532.668 58.2702 169.83 108.406 354.804 353.181 -135.309 211.014 -1463.81 PRESSAVG: 2893300 657.058 -18.2271 54.4997 -18.2271 510.128 127.363 59.8159 107.578 -1231.76 GPRESSAVG: 2893300 657.913 -12.9355 57.1573 -14.7772 502.355 117.275 57.7648 101.912 -1229.66 ENERGY: 2893300 6391.6255 12108.4286 5012.7668 235.8698 -113557.5050 1252.6021 1.6729 0.0000 35168.5205 -53386.0189 308.1247 -88554.5394 -53203.1034 307.8829 -12394.4204 -192.1143 457541.1085 -21.5243 -23.1305 SMD 2893400 -24.2475 -4.52787 -23.3075 0 0 -17.2689 PRESSURE: 2893400 -11369.6 -102.21 291.918 -102.21 -11494.1 143.677 299.827 113.976 -13820.4 GPRESSURE: 2893400 1014.63 -143.624 165.173 -29.1262 505.426 138.466 112.023 201.161 -1429.49 PRESSAVG: 2893400 709.59 33.9604 17.0918 33.9604 627.499 143.387 24.1813 113.51 -1359.21 GPRESSAVG: 2893400 712.098 36.1656 17.5478 22.8931 633.272 143.104 13.9044 110.543 -1354.8 ENERGY: 2893400 6380.1673 12225.3592 5000.5334 232.7578 -113728.2789 1400.2444 2.1417 0.0000 35210.2844 -53276.7907 308.4906 -88487.0751 -53090.6864 308.5445 -12228.0432 30.1889 457328.8207 -7.3741 -3.1439 SMD 2893500 -24.3391 -4.89793 -23.6137 0 -0 3.94086 PRESSURE: 2893500 -11314.2 -95.1242 357.929 -95.1242 -11484.9 -80.9856 363.693 -106.584 -12984 GPRESSURE: 2893500 749.491 -79.7393 361.063 -246.006 661.612 96.448 104.424 -173.388 -1000.23 PRESSAVG: 2893500 677.597 -24.9775 52.1012 -24.9775 611.014 146.873 60.0889 117.799 -1358.32 GPRESSAVG: 2893500 680.022 -24.8381 51.3807 -16.9939 604.598 156.728 70.7089 112.668 -1361.66 ENERGY: 2893500 6413.8813 12084.6213 5031.6109 229.8393 -113485.7185 1294.4833 2.5304 0.0000 35230.6904 -53198.0617 308.6694 -88428.7521 -53012.7984 308.1787 -11927.6818 136.9569 456735.7839 -23.2362 -25.6807 SMD 2893600 -23.9617 -4.96718 -23.5027 0 0 -3.84166 PRESSURE: 2893600 -11058.1 375.56 -359.25 375.56 -11195.1 98.5503 -355.714 70.6823 -13114.5 GPRESSURE: 2893600 944.845 193.126 -346.247 113.566 726.82 23.0193 -301.186 -103.821 -1077.01 PRESSAVG: 2893600 826.65 -8.01867 52.5691 -8.01867 531.77 192.9 57.689 166.778 -1290.25 GPRESSAVG: 2893600 827.761 -17.0272 54.1428 -17.5007 535.123 186.255 56.0456 174.557 -1292.3 ENERGY: 2893600 6291.7878 12177.6774 5005.5344 274.3383 -113660.7139 1398.8366 4.9745 0.0000 35348.0540 -53159.5107 309.6977 -88507.5648 -52970.9932 308.2007 -11789.2344 198.2186 456253.4962 22.7228 23.5277 SMD 2893700 -23.7179 -4.79332 -22.9875 0 0 -39.707 PRESSURE: 2893700 -11622.8 175.811 -116.751 175.811 -11521.6 152.133 -112.208 128.163 -13349.6 GPRESSURE: 2893700 619.451 -64.139 -43.8125 -112.88 366.593 185.075 -181.291 176.411 -1362.56 PRESSAVG: 2893700 730.92 27.5995 94.475 27.5995 641.139 22.986 99.3403 -1.77356 -1296 GPRESSAVG: 2893700 739.694 27.4251 92.5928 32.2281 638.694 29.2874 102.956 -1.5496 -1285.76 ENERGY: 2893700 6337.2987 12255.9518 5047.2808 262.7725 -113419.7816 1284.8537 4.0512 0.0000 35028.4300 -53199.1429 306.8973 -88227.5729 -53009.4592 309.0242 -12164.6435 -125.5041 456286.3449 25.3540 30.8775 SMD 2893800 -23.94 -4.73705 -23.2093 0 0 -24.3694 PRESSURE: 2893800 -11581.7 115.025 30.2266 115.025 -11390.6 -164.195 32.125 -180.432 -13203.3 GPRESSURE: 2893800 912.017 117.77 164.209 86.418 406.674 52.3953 105.791 -107.574 -1028.3 PRESSAVG: 2893800 669.482 52.9992 3.68975 52.9992 629.211 118.778 2.71983 97.8473 -1249.73 GPRESSAVG: 2893800 663.884 58.789 0.930174 57.0908 628.271 116.509 -3.4487 99.0255 -1255.2 ENERGY: 2893800 6309.7919 12274.1318 4968.8220 247.0195 -113214.0270 1129.8683 2.1857 0.0000 35137.4697 -53144.7382 307.8527 -88282.2079 -52951.8224 307.9726 -12058.5275 96.7968 456543.9301 16.3203 12.3171 SMD 2893900 -23.7707 -4.61323 -23.7468 0 -0 12.9103 PRESSURE: 2893900 -11789.2 321.561 37.7525 321.561 -11961 14.1107 50.5139 1.32437 -13697.1 GPRESSURE: 2893900 363.176 313.761 91.3508 312.073 372.461 35.1642 147.299 132.435 -1398.61 PRESSAVG: 2893900 768.309 78.8176 100.105 78.8176 607.683 37.4037 108.158 22.6704 -1308.23 GPRESSAVG: 2893900 761.275 79.6708 105.487 81.8538 613.96 29.7805 111.443 21.6506 -1311.31 ENERGY: 2893900 6467.3645 12144.5577 4981.5680 237.9912 -113399.6060 1256.8442 1.1946 0.0000 35123.4116 -53186.6743 307.7295 -88310.0859 -53002.6187 308.3359 -12482.4549 -220.9903 456524.8024 22.5884 21.3069 SMD 2894000 -24.1205 -4.65322 -23.4356 0 0 -8.78129 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2894000 -11393.1 395.049 123.454 395.049 -11938 111.223 137.797 95.2588 -13198 GPRESSURE: 2894000 565.363 275.041 218.08 273.495 323.332 257.7 432.231 40.0559 -1018.14 PRESSAVG: 2894000 680.133 152.211 123.345 152.211 496.235 -3.71446 137.994 -16.7162 -1247.4 GPRESSAVG: 2894000 672.462 145.188 121.494 149.322 498.816 -1.18167 146.077 -22.9739 -1243.57 TIMING: 2894000 CPU: 67326.5, 0.0232379/step Wall: 67326.5, 0.0232379/step, 20.0491 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2894000 6435.5013 12220.8901 4971.3397 243.2145 -113168.2691 1207.1582 1.7631 0.0000 34959.2010 -53129.2012 306.2908 -88088.4022 -52946.4800 308.0388 -12176.3763 -43.1492 456210.3944 -23.6762 -24.0975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2894000 WRITING COORDINATES TO DCD FILE AT STEP 2894000 WRITING COORDINATES TO RESTART FILE AT STEP 2894000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2894000 FINISHED WRITING RESTART VELOCITIES SMD 2894100 -24.3327 -4.73999 -23.2887 0 0 -19.0579 PRESSURE: 2894100 -11186.8 -58.7788 10.4969 -58.7788 -11624.7 142.923 20.3345 123.445 -13834.3 GPRESSURE: 2894100 761.494 -256.056 122.931 -6.20353 319.659 188.722 -11.1803 83.0053 -1390.25 PRESSAVG: 2894100 652.375 40.3764 23.8002 40.3764 559.626 -14.3509 36.6821 -32.5547 -1201.16 GPRESSAVG: 2894100 653.594 32.6822 21.2911 39.481 553.506 -11.7002 24.0584 -28.9465 -1194.15 ENERGY: 2894100 6445.5580 12159.0523 4997.7765 251.5170 -113054.9219 1098.1961 1.7875 0.0000 35037.9793 -53063.0552 306.9810 -88101.0345 -52877.3485 308.1275 -12215.2838 -103.0312 455743.5752 3.6141 4.3164 SMD 2894200 -24.3182 -4.79112 -23.4486 0 0 -8.01484 PRESSURE: 2894200 -11412.9 134.266 212.363 134.266 -11482.2 81.5774 224.874 66.8465 -13709.7 GPRESSURE: 2894200 778.143 -92.4013 282.729 147.228 581.249 105.189 421.323 183.091 -1303.38 PRESSAVG: 2894200 638.997 -21.2161 74.5534 -21.2161 503.769 -11.3635 85.6173 -30.4164 -1206.45 GPRESSAVG: 2894200 650.659 -17.5999 83.7501 -17.8372 502.448 -6.65177 85.6604 -28.6092 -1217.81 ENERGY: 2894200 6429.9290 12140.0745 5013.1996 249.3169 -113333.4946 1114.6407 1.4082 0.0000 35200.0157 -53184.9099 308.4006 -88384.9256 -53005.6028 308.1740 -12201.5588 18.6713 454803.9553 -21.2278 -21.5682 SMD 2894300 -24.4151 -4.776 -23.2398 0 0 -22.594 PRESSURE: 2894300 -10963 88.8982 55.586 88.8982 -11153 106.572 64.0759 99.6791 -13356.3 GPRESSURE: 2894300 948.69 130.114 -27.4178 192.368 627.55 69.4691 -29.5225 218.226 -925.266 PRESSAVG: 2894300 758.858 20.7623 53.7409 20.7623 563.495 107.788 62.437 98.1497 -1253.08 GPRESSAVG: 2894300 758.054 32.2217 45.7513 11.9832 562.107 103.005 64.6614 96.7549 -1251.89 ENERGY: 2894300 6491.8609 12285.8796 5020.1009 249.5358 -113576.5980 1185.6595 1.4289 0.0000 35193.6000 -53148.5323 308.3444 -88342.1323 -52964.0157 308.7084 -11824.0929 216.9913 454375.5321 23.0907 22.7567 SMD 2894400 -24.2577 -4.90977 -23.5835 0 -0 1.2149 PRESSURE: 2894400 -12004.3 -81.2346 58.7786 -81.2346 -11378.4 53.4476 63.726 47.4325 -13895.2 GPRESSURE: 2894400 110.396 -105.511 -46.8185 -45.8175 664.403 -10.642 -46.7511 146.063 -1691.31 PRESSAVG: 2894400 730.29 8.88853 30.1891 8.88853 571.903 91.1213 35.6042 85.6718 -1288.92 GPRESSAVG: 2894400 731.374 17.1961 31.6836 19.4926 576.802 95.4174 33.1844 91.8366 -1285.93 ENERGY: 2894400 6330.8563 12159.6827 5012.3918 249.1164 -113054.5350 918.6249 1.5571 0.0000 35175.1642 -53207.1415 308.1829 -88382.3057 -53020.2993 308.5862 -12425.9753 -305.5037 456101.0183 4.4256 7.4164 SMD 2894500 -24.5998 -4.83263 -23.2594 0 0 -21.3728 PRESSURE: 2894500 -11961.4 139.97 -192.414 139.97 -11715.7 131.038 -192.008 115.283 -13657.9 GPRESSURE: 2894500 651.542 109.179 -173.767 53.8791 546.324 92.5932 -0.661985 -54.6147 -1422.46 PRESSAVG: 2894500 657.527 46.6017 -22.7452 46.6017 551.986 31.6582 -22.9706 19.1027 -1211.64 GPRESSAVG: 2894500 656.629 39.0951 -20.8442 40.6888 557.275 19.0646 -28.5736 10.3642 -1210.86 ENERGY: 2894500 6470.7146 12195.9221 5037.2317 219.3155 -113507.5955 1109.6831 1.8417 0.0000 35198.5328 -53274.3540 308.3877 -88472.8867 -53099.0224 308.9558 -12445.0106 -74.8660 454853.5681 -0.7084 1.0141 SMD 2894600 -24.8222 -4.61994 -23.526 0 0 -2.91955 PRESSURE: 2894600 -12098 -58.5553 345.543 -58.5553 -12066.5 -44.6315 339.469 -59.9854 -13355.8 GPRESSURE: 2894600 600.246 68.4459 258.725 27.2078 508.236 13.4236 330.673 -3.40463 -1096.4 PRESSAVG: 2894600 666.005 -6.38615 108.819 -6.38615 553.971 45.5193 104.566 28.2185 -1189.71 GPRESSAVG: 2894600 664.07 -4.03472 115.144 -5.85255 554.313 43.2875 112.457 30.2923 -1192.16 ENERGY: 2894600 6409.0905 12239.2231 4988.6166 235.1986 -113154.4868 1027.8623 2.1933 0.0000 34983.0198 -53269.2826 306.4995 -88252.3024 -53084.1669 308.2316 -12506.7713 4.0281 455042.4131 10.0874 8.7402 SMD 2894700 -24.603 -4.33308 -23.6399 0 -0 4.92418 PRESSURE: 2894700 -11913.5 96.3782 16.361 96.3782 -11942.6 -66.3131 11.8536 -69.0573 -13518.1 GPRESSURE: 2894700 656.515 -83.5491 164.305 -5.32992 533.653 -6.74399 72.9328 -34.7388 -1237.87 PRESSAVG: 2894700 733.822 -83.7141 79.0323 -83.7141 483.664 142.743 73.9316 134.254 -1213.64 GPRESSAVG: 2894700 736.983 -90.0977 64.5039 -75.0667 473.574 152.775 76.8424 145.306 -1212.07 ENERGY: 2894700 6430.1834 12239.4839 5029.8002 244.4040 -113316.1852 1054.4899 1.2423 0.0000 35014.5550 -53302.0265 306.7758 -88316.5815 -53114.1445 308.1108 -12458.0640 -15.9023 456069.1373 1.2829 -0.5031 SMD 2894800 -24.5393 -4.26531 -23.3222 0 0 -17.2196 PRESSURE: 2894800 -11494.2 -34.1062 259.977 -34.1062 -11943.9 140.683 264.895 144.124 -13057.5 GPRESSURE: 2894800 601.441 -273.742 96.2142 -173.381 630.34 203.848 337.916 -73.3025 -1119.77 PRESSAVG: 2894800 692.433 35.3144 106.774 35.3144 594.479 117.509 105.762 119.449 -1281.08 GPRESSAVG: 2894800 682.826 32.639 111.684 35.7004 604.437 120.458 86.8062 115.621 -1288.75 ENERGY: 2894800 6442.3829 12320.7441 4995.4035 265.3360 -113447.4806 1174.0398 1.3270 0.0000 34930.0783 -53318.1690 306.0356 -88248.2473 -53137.8393 308.4857 -12165.2036 37.3360 455482.4545 1.9451 -0.4946 SMD 2894900 -24.4539 -4.04857 -23.155 0 0 -28.9025 PRESSURE: 2894900 -11613.3 120.017 -67.8146 120.017 -12247 -44.7709 -65.9136 -55.7415 -13518.3 GPRESSURE: 2894900 695.614 -171.77 126.39 7.03785 276.043 -129.011 132.219 -195.872 -1446.92 PRESSAVG: 2894900 788.915 25.4782 7.32684 25.4782 467.19 22.3935 9.48233 16.8114 -1287.01 GPRESSAVG: 2894900 795.566 27.878 12.7146 28.7701 461.284 16.9026 24.4501 9.19374 -1288.2 ENERGY: 2894900 6486.0099 12243.8620 5004.7836 254.1417 -113191.7717 968.5647 1.0593 0.0000 34935.2395 -53298.1109 306.0808 -88233.3504 -53117.5787 308.4404 -12459.5509 -158.4213 455648.0594 -10.3023 -10.4484 SMD 2895000 -24.3813 -4.04924 -23.484 0 0 -6.11301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2895000 -10954.9 73.5969 -180.684 73.5969 -11874.1 -63.2439 -174.184 -85.8594 -13349.8 GPRESSURE: 2895000 1129.31 97.9362 -190.189 -164.673 490.817 -89.3951 -148.346 -137.794 -1035.21 PRESSAVG: 2895000 788.737 -63.3561 -30.1976 -63.3561 536.403 -1.24816 -28.4711 -16.1907 -1333.06 GPRESSAVG: 2895000 780.084 -63.9228 -29.363 -59.7781 529.152 2.88096 -27.1362 -6.68957 -1323.24 TIMING: 2895000 CPU: 67349.8, 0.0233145/step Wall: 67349.8, 0.0233145/step, 20.1087 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2895000 6475.1742 12295.3090 5064.1622 251.7272 -113695.3371 1293.5044 2.1675 0.0000 35078.0961 -53235.1965 307.3325 -88313.2926 -53054.0789 308.4099 -12059.5775 194.9721 455530.8281 -2.6414 -4.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2895000 WRITING COORDINATES TO DCD FILE AT STEP 2895000 WRITING COORDINATES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART VELOCITIES SMD 2895100 -24.6768 -4.33029 -23.1759 0 0 -27.5881 PRESSURE: 2895100 -11490.2 -226.699 -444.244 -226.699 -11714.9 -38.4603 -432.151 -56.8796 -13836.1 GPRESSURE: 2895100 392.399 -346.386 -263.666 -237.571 396.175 -53.7643 -285.498 -37.3456 -1813.26 PRESSAVG: 2895100 797.918 32.8584 0.52222 32.8584 520.529 2.63055 8.56387 -17.182 -1266.87 GPRESSAVG: 2895100 798.149 43.45 -4.92317 20.1237 518.883 -1.4996 10.2935 -32.2439 -1272.39 ENERGY: 2895100 6446.3332 12260.3543 5022.6684 234.5620 -113480.2462 1245.8541 1.8075 0.0000 35093.0261 -53175.6406 307.4633 -88268.6667 -52986.5308 308.6175 -12347.0726 -341.5628 456868.2480 17.1913 14.8819 SMD 2895200 -24.7225 -4.64545 -23.5843 0 -0 0.713047 PRESSURE: 2895200 -10907.1 -134.747 -63.1778 -134.747 -11208.9 -80.0872 -46.9362 -101.097 -13486.4 GPRESSURE: 2895200 949.643 -3.15874 -15.5051 -108.885 803.455 43.1755 4.76165 119.712 -1068.42 PRESSAVG: 2895200 846.439 -40.5721 -11.3846 -40.5721 542.271 81.3303 6.73239 58.1297 -1372.96 GPRESSAVG: 2895200 846.849 -50.8472 -10.448 -35.4601 549.165 96.4615 8.53749 53.2958 -1361.73 ENERGY: 2895200 6408.7761 12241.7012 4956.0813 256.7565 -113945.0145 1594.2035 2.8415 0.0000 35260.0454 -53224.6090 308.9266 -88484.6544 -53037.8302 309.5909 -11867.4892 228.2250 455682.6745 5.2501 11.4275 SMD 2895300 -24.8497 -5.04599 -23.3748 0 0 -13.9119 PRESSURE: 2895300 -11288.8 -178.575 -298.991 -178.575 -11710.1 -18.6749 -282.143 -37.778 -13687.5 GPRESSURE: 2895300 664.976 -62.0645 -96.5726 51.9886 235.681 83.6268 -72.3059 224.17 -1330.4 PRESSAVG: 2895300 764.423 -63.8098 -1.66385 -63.8098 484.346 93.0414 11.8933 71.8707 -1238.21 GPRESSAVG: 2895300 774.336 -73.0293 9.53329 -63.2818 480.876 75.2671 -4.48941 87.2853 -1237.88 ENERGY: 2895300 6405.4946 12195.7224 4989.2107 258.4643 -113401.7429 1212.7482 4.0961 0.0000 35066.5427 -53269.4640 307.2312 -88336.0067 -53077.4374 307.7729 -12228.7876 -143.2473 457127.6696 3.5202 5.7786 SMD 2895400 -24.6925 -4.40288 -23.0228 0 0 -38.4346 PRESSURE: 2895400 -11170.8 114.45 180.069 114.45 -10972.1 -426.356 193.758 -451.127 -12839.9 GPRESSURE: 2895400 876.634 181.131 302.073 199.442 997.816 -121.475 258.664 -221.984 -751.731 PRESSAVG: 2895400 698.98 -2.3538 6.23412 -2.3538 531.027 35.86 23.4677 13.8071 -1234.9 GPRESSAVG: 2895400 690.64 -0.393643 -2.52171 -17.1485 532.657 40.8181 26.7328 8.84526 -1239.42 ENERGY: 2895400 6417.5648 12256.1460 5020.4799 249.7761 -113725.9050 1513.1243 3.5418 0.0000 35037.1777 -53228.0943 306.9740 -88265.2720 -53042.0920 307.9002 -11660.9317 374.2399 455766.9548 -1.6304 -5.3752 SMD 2895500 -24.3153 -4.09549 -23.6335 0 -0 3.92329 PRESSURE: 2895500 -11118.3 -99.6964 246.006 -99.6964 -11269 -89.3844 254.948 -113.994 -13288.4 GPRESSURE: 2895500 1072.78 54.293 122.62 50.0537 774.58 92.5935 292.03 -62.0285 -1070.24 PRESSAVG: 2895500 877.357 -13.414 35.4738 -13.414 367.15 42.5151 45.9674 19.5092 -1266.49 GPRESSAVG: 2895500 882.585 -5.65108 34.8259 -5.14543 369.724 55.0948 54.4555 14.332 -1266.36 ENERGY: 2895500 6324.0781 12270.2515 5011.4396 261.5295 -113587.7024 1372.1582 2.8831 0.0000 35129.9131 -53215.4492 307.7864 -88345.3623 -53036.0048 308.2302 -11891.9050 259.0397 456669.3696 -7.3272 -4.6824 SMD 2895600 -24.4811 -4.14031 -23.535 0 0 -2.9845 PRESSURE: 2895600 -11502.8 -275.346 -153.736 -275.346 -11514.2 -266.984 -157.048 -290.52 -13186.2 GPRESSURE: 2895600 912.627 -208.404 -37.3553 -259.801 517.453 -47.0894 -194.804 -60.4073 -1113.47 PRESSAVG: 2895600 688.986 -56.8472 -50.5082 -56.8472 537.92 -60.8158 -44.495 -85.7268 -1285.99 GPRESSAVG: 2895600 685.252 -59.8242 -40.9813 -55.0577 540.015 -63.7232 -50.9954 -78.1169 -1292.42 ENERGY: 2895600 6376.3331 12344.5845 4973.7345 249.9425 -113266.2326 1135.9646 2.4547 0.0000 34955.0829 -53228.1359 306.2547 -88183.2188 -53037.1935 307.6863 -12067.7587 105.5353 455443.2247 -19.6931 -22.3854 SMD 2895700 -24.7064 -4.35673 -23.2922 0 0 -19.9296 PRESSURE: 2895700 -11402.6 32.9876 -148.622 32.9876 -12140.4 160.858 -143.423 144.655 -12884 GPRESSURE: 2895700 1149.28 -65.8345 -72.8781 -92.4681 512.515 197.406 4.99707 142.892 -960.611 PRESSAVG: 2895700 831.979 -38.0575 8.32782 -38.0575 362.334 122.167 7.13558 99.8252 -1212.6 GPRESSAVG: 2895700 829.617 -43.4432 1.35944 -39.8814 354.532 105.784 10.3896 107.582 -1208.67 ENERGY: 2895700 6415.8696 12123.3586 5012.0830 267.1761 -113484.3138 1275.6489 1.5805 0.0000 35232.4360 -53156.1611 308.6847 -88388.5971 -52978.3332 308.3147 -12142.3391 233.7271 455235.6937 -6.0958 -8.1750 SMD 2895800 -24.9123 -4.30193 -23.6995 0 -0 8.3057 PRESSURE: 2895800 -12006.1 -194.807 -215.036 -194.807 -12345.2 -2.94891 -207.117 -18.5933 -13096.8 GPRESSURE: 2895800 674.962 -178.202 -115.58 -70.0761 190.786 169.283 -58.8887 83.0902 -1151.21 PRESSAVG: 2895800 728.932 -121.49 -72.7973 -121.49 392.001 119.778 -69.8443 104.675 -1078.24 GPRESSAVG: 2895800 738.805 -117.916 -79.9289 -127.218 395.85 135.892 -71.8678 102.685 -1084 ENERGY: 2895800 6517.0460 12275.6122 5054.7519 231.2074 -113485.8587 1351.7841 1.3872 0.0000 35013.7498 -53040.3201 306.7687 -88054.0699 -52866.0190 309.3556 -12482.7065 -95.1528 456080.9608 14.2305 16.8850 SMD 2895900 -24.5106 -4.38907 -23.5025 0 0 -5.45209 PRESSURE: 2895900 -12324.8 119.412 5.95363 119.412 -12116.3 190.297 9.50261 184.301 -12821.8 GPRESSURE: 2895900 240.534 -47.2054 37.0594 84.0106 379.23 285.928 53.6703 174.467 -844.258 PRESSAVG: 2895900 576.73 -26.0618 -101.063 -26.0618 396.329 19.2176 -91.8134 6.35064 -1078.11 GPRESSAVG: 2895900 572.165 -29.8191 -90.1793 -23.3669 393.055 18.943 -86.4693 0.791554 -1079.8 ENERGY: 2895900 6371.1653 12243.1967 5028.6919 234.5018 -113235.5356 1014.9761 0.7783 0.0000 35301.3310 -53040.8944 309.2883 -88342.2254 -52853.5389 309.4427 -12420.9803 -74.8316 456297.1257 -35.0175 -38.1939 SMD 2896000 -24.2014 -4.74807 -23.5019 0 0 -5.56673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2896000 -11937.4 138.214 83.1647 138.214 -12339.3 8.33911 89.7905 -8.57885 -13110.5 GPRESSURE: 2896000 492.204 -132.595 13.4207 -49.9096 273.374 70.9022 48.8505 168.282 -1114.03 PRESSAVG: 2896000 742.913 -60.9743 -18.1709 -60.9743 451.215 125.487 -12.4591 113.287 -1182.09 GPRESSAVG: 2896000 737.628 -46.8298 -10.1116 -60.209 452.052 119.407 -21.3892 108.531 -1178.96 TIMING: 2896000 CPU: 67373.1, 0.023307/step Wall: 67373.1, 0.023307/step, 20.0958 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2896000 6399.2649 12290.9894 5041.3984 240.5770 -113457.4596 1391.2360 1.9137 0.0000 35062.2604 -53029.8199 307.1937 -88092.0803 -52842.0048 309.4465 -12462.4154 -116.1520 455413.9712 4.0110 3.5747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2896000 WRITING COORDINATES TO DCD FILE AT STEP 2896000 WRITING COORDINATES TO RESTART FILE AT STEP 2896000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2896000 FINISHED WRITING RESTART VELOCITIES SMD 2896100 -24.375 -4.8265 -23.314 0 0 -18.6876 PRESSURE: 2896100 -11232.3 -60.0868 56.4919 -60.0868 -11868.2 -189.916 63.6646 -208.924 -13568.8 GPRESSURE: 2896100 921.74 -128.322 -31.1988 23.8807 265.001 43.818 152.932 -61.2083 -1375.61 PRESSAVG: 2896100 760.846 -22.17 -78.4445 -22.17 399.291 200.571 -73.2888 181.78 -1213.15 GPRESSAVG: 2896100 750.24 -32.5861 -81.3158 -22.391 394.212 191.944 -71.9056 194.043 -1199.28 ENERGY: 2896100 6385.5976 12266.9423 5032.8693 239.8444 -113343.0597 1146.4547 1.7207 0.0000 35215.4636 -53054.1671 308.5360 -88269.6307 -52865.2748 308.7030 -12223.1018 -62.9565 455626.5932 -17.6704 -18.2767 SMD 2896200 -24.6658 -4.94739 -23.5539 0 0 -2.09312 PRESSURE: 2896200 -11123.1 6.8957 -288.008 6.8957 -11353.5 198.986 -289.551 175.541 -12955.4 GPRESSURE: 2896200 1000.63 -38.0092 -392.905 -165.292 693.324 217.791 -287.429 -41.8062 -941.04 PRESSAVG: 2896200 760.493 -20.1666 -72.8695 -20.1666 495.061 36.943 -69.4824 13.9678 -1184.82 GPRESSAVG: 2896200 766.775 -29.4948 -90.5016 -18.558 501.409 39.1748 -58.8537 6.64476 -1194.37 ENERGY: 2896200 6388.3873 12219.7596 5029.4408 245.0534 -113674.6063 1431.5753 2.1284 0.0000 35349.5011 -53008.7604 309.7103 -88358.2615 -52831.4745 309.3918 -11810.6518 250.9711 454657.0031 23.5782 24.6030 LDB: ============= START OF LOAD BALANCING ============== 67422.2 LDB: ============== END OF LOAD BALANCING =============== 67422.2 SMD 2896300 -24.9207 -4.71774 -23.7727 0 -0 13.0401 PRESSURE: 2896300 -11343.4 -491.76 -282.197 -491.76 -11437.1 234.708 -287.002 213.72 -13523.7 GPRESSURE: 2896300 745.654 -267.71 -15.3981 -237.15 468.231 70.7523 -212.864 -121.719 -1395.75 PRESSAVG: 2896300 681.796 -144.404 0.916241 -144.404 503.376 251.283 -3.9128 231.932 -1253.57 GPRESSAVG: 2896300 684.578 -132.659 9.90742 -134.101 505.139 248.833 -0.613635 228.376 -1260.41 ENERGY: 2896300 6339.1400 12242.0219 5003.4514 263.7630 -113075.7676 1092.8885 2.5222 0.0000 35160.2020 -52971.7785 308.0518 -88131.9806 -52785.0868 309.3970 -12101.3959 -60.6214 456503.5194 -22.7981 -23.5627 LDB: ============= START OF LOAD BALANCING ============== 67424.6 LDB: TIME 67424.6 LOAD: AVG 1.53159 MAX 1.58195 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25015 LDB: TIME 67424.6 LOAD: AVG 1.53159 MAX 1.58195 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25015 LDB: ============== END OF LOAD BALANCING =============== 67424.6 SMD 2896400 -25.0014 -4.86734 -23.1845 0 0 -27.8942 PRESSURE: 2896400 -11060.3 -154.5 344.948 -154.5 -11581.9 -243.611 343.433 -244.462 -13539.7 GPRESSURE: 2896400 842.824 -115.25 187.317 -198.997 565.527 -348.564 212.15 -294.498 -1407.85 PRESSAVG: 2896400 860.912 -53.14 30.8781 -53.14 442.189 74.5485 33.4065 60.3947 -1359.41 GPRESSAVG: 2896400 871.057 -60.3475 38.2523 -48.6334 430.575 89.596 15.8025 60.7404 -1352.53 ENERGY: 2896400 6460.7583 12242.6438 4951.7592 231.8561 -113474.3349 1366.5279 1.2194 0.0000 35245.6936 -52973.8765 308.8008 -88219.5701 -52789.9628 309.9258 -12060.6532 0.1659 455765.9873 -18.7698 -16.9673 SMD 2896500 -25.0079 -4.92335 -23.6731 0 -0 5.97996 PRESSURE: 2896500 -10986.1 77.3348 -203.098 77.3348 -11539.3 103.106 -193.945 91.4589 -13481.5 GPRESSURE: 2896500 1089.72 6.73731 -119.154 -101.216 639.065 -38.1491 -254.059 -172.758 -1393.81 PRESSAVG: 2896500 801.397 -7.72243 -5.08337 -7.72243 462.481 142.726 -3.32722 138.358 -1238.06 GPRESSAVG: 2896500 787.547 -5.3482 -17.6166 -18.4151 479.012 131.019 7.53696 133.184 -1231.53 ENERGY: 2896500 6397.6570 12206.5967 5006.5568 258.8574 -113601.6768 1403.6788 1.2505 0.0000 35267.7771 -53059.3026 308.9943 -88327.0797 -52871.9332 309.3336 -12002.3066 111.6582 455946.4046 8.6056 11.6764 SMD 2896600 -24.321 -4.48126 -23.4069 0 0 -12.58 PRESSURE: 2896600 -11804.9 248.116 -16.7414 248.116 -11439.6 -35.7691 -5.07119 -46.1086 -13571.6 GPRESSURE: 2896600 485.083 10.2976 170.677 -23.9513 377.225 -49.0048 210.201 -9.99965 -1061.99 PRESSAVG: 2896600 700.393 57.0747 -91.1815 57.0747 543.378 32.2924 -81.9582 22.8447 -1226.23 GPRESSAVG: 2896600 709.284 52.8301 -85.0628 51.3759 534.354 34.3204 -78.8898 35.2973 -1221.47 ENERGY: 2896600 6454.6247 12331.5871 5011.3962 232.1727 -113469.3793 1256.9766 1.8066 0.0000 35081.8370 -53098.9784 307.3652 -88180.8154 -52922.5975 309.6697 -12272.0176 -66.5613 456187.6369 5.8475 7.3880 SMD 2896700 -23.7673 -4.68391 -23.2911 0 0 -20.6948 PRESSURE: 2896700 -11726.1 36.418 -281.042 36.418 -11731.8 105.407 -274.312 86.0592 -13249.3 GPRESSURE: 2896700 745.918 -13.5845 -100.469 -29.0288 660.285 39.2349 -72.3157 -18.2448 -1111.16 PRESSAVG: 2896700 725.582 30.0361 -95.7755 30.0361 531.369 83.2779 -86.3638 70.609 -1222.61 GPRESSAVG: 2896700 732.189 40.1249 -90.8487 29.2511 543 81.7452 -89.9294 63.4198 -1233.97 ENERGY: 2896700 6348.3947 12252.9072 5015.0590 248.6319 -113428.5586 1200.9216 2.2380 0.0000 35355.2790 -53005.1272 309.7610 -88360.4062 -52817.2532 309.6268 -12235.7526 98.3492 455189.8573 11.4477 13.7404 SMD 2896800 -23.9217 -4.65729 -23.4095 0 0 -12.5422 PRESSURE: 2896800 -11534.7 64.4778 -275.489 64.4778 -11448.7 36.8893 -283.326 12.2458 -13226.2 GPRESSURE: 2896800 913.723 50.6295 -287.99 111.931 731.962 77.0063 -214.613 135.409 -1073.99 PRESSAVG: 2896800 749.42 122.438 2.17423 122.438 589.071 79.1674 1.72232 59.9088 -1253.65 GPRESSAVG: 2896800 736.065 121.94 -4.46903 135.139 581.904 85.2564 -1.9224 55.0048 -1251.37 ENERGY: 2896800 6413.3203 12340.1354 4975.2332 248.4687 -113443.5742 1261.0299 2.9130 0.0000 35230.9862 -52971.4875 308.6720 -88202.4737 -52780.4363 309.1937 -12069.8547 190.5662 455343.4155 28.2791 22.1997 SMD 2896900 -24.5397 -4.8456 -23.7243 0 -0 9.25819 PRESSURE: 2896900 -11342.1 300.157 -272.399 300.157 -11435.3 232.038 -286.787 217.686 -13270.2 GPRESSURE: 2896900 1009.3 114.605 -96.9436 129.25 597.904 157.276 -55.1065 130.619 -1027 PRESSAVG: 2896900 767.215 82.6565 -110.664 82.6565 372.477 118.412 -119.623 98.0291 -1160.2 GPRESSAVG: 2896900 767.141 77.9338 -103.001 74.3048 374.977 116.378 -113.564 106.928 -1164.52 ENERGY: 2896900 6417.6270 12283.9124 5043.4387 222.2761 -113356.4834 1259.8572 2.6144 0.0000 35119.5580 -53007.1996 307.6957 -88126.7576 -52820.0894 308.9171 -12015.8862 193.4011 455608.0928 -6.8361 -7.4680 SMD 2897000 -24.8328 -5.30522 -23.4059 0 0 -12.9322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2897000 -11519 111.178 75.1406 111.178 -11707.4 600.628 60.8546 586.414 -13414.2 GPRESSURE: 2897000 702.547 225.895 213.358 78.4379 452.736 467.085 -66.1193 323.228 -1186.05 PRESSAVG: 2897000 605.17 13.1089 -91.0243 13.1089 587.611 85.0557 -105.071 73.5536 -1162.02 GPRESSAVG: 2897000 616.943 20.0741 -92.7161 14.3497 581.55 88.5309 -103.31 55.8869 -1168.19 TIMING: 2897000 CPU: 67396.5, 0.023378/step Wall: 67396.5, 0.023378/step, 20.1505 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2897000 6409.3279 12167.5262 5009.4689 243.1764 -113682.9686 1528.4546 2.2715 0.0000 35329.2229 -52993.5202 309.5327 -88322.7431 -52807.1191 308.7494 -12213.5385 -10.2561 454902.9835 10.2534 10.1004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2897000 WRITING COORDINATES TO DCD FILE AT STEP 2897000 WRITING COORDINATES TO RESTART FILE AT STEP 2897000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2897000 FINISHED WRITING RESTART VELOCITIES SMD 2897100 -25.0801 -4.80994 -23.4758 0 0 -8.14557 PRESSURE: 2897100 -11255.1 -413.461 -15.5787 -413.461 -11775.3 569.22 -35.505 559.129 -13366.1 GPRESSURE: 2897100 930.859 -53.1747 179.595 -212.763 381.653 408.646 181.581 254.665 -1219.53 PRESSAVG: 2897100 699.084 -24.4104 55.3839 -24.4104 583.995 144.01 40.0812 132.805 -1109.52 GPRESSAVG: 2897100 690.605 -29.784 55.1455 -18.6499 588.729 132.053 35.6328 141.397 -1110.63 ENERGY: 2897100 6354.9221 12241.1116 5028.1287 251.4368 -113319.4400 1178.8883 3.1182 0.0000 35208.0182 -53053.8161 308.4708 -88261.8343 -52872.7032 309.3209 -12132.1683 30.9928 456887.2946 57.8527 56.2340 SMD 2897200 -24.8636 -4.59502 -23.4302 0 0 -11.3813 PRESSURE: 2897200 -11638.5 -86.0213 -86.473 -86.0213 -11301.3 264.085 -113.06 259.931 -13021.9 GPRESSURE: 2897200 712.683 51.1648 -6.81096 26.8389 838.923 391.182 122.176 246.224 -925.852 PRESSAVG: 2897200 589.053 -59.103 -42.6766 -59.103 565.206 193.904 -66.4562 184.86 -1189.45 GPRESSAVG: 2897200 591.588 -62.8368 -43.5461 -58.8686 558.948 203.298 -65.2384 185.079 -1179.83 ENERGY: 2897200 6397.3047 12278.7653 5001.9256 257.7555 -113476.4188 1256.8921 3.7528 0.0000 35264.6059 -53015.4170 308.9665 -88280.0229 -52830.2815 309.0720 -11987.2287 208.5845 455936.2142 -11.7298 -9.7657 SMD 2897300 -24.7653 -4.61462 -23.4421 0 0 -10.623 PRESSURE: 2897300 -10839.8 -68.7037 6.85179 -68.7037 -11798.6 58.2285 2.64181 55.0155 -13080.6 GPRESSURE: 2897300 1351.85 -120.103 74.0604 -5.49372 634.915 28.1712 49.7583 119.714 -865.411 PRESSAVG: 2897300 673.827 -7.11138 67.9844 -7.11138 526.544 140.18 49.0003 136.124 -1138.82 GPRESSAVG: 2897300 669.571 7.16551 63.3273 -22.3763 535.648 140.124 52.4591 134.701 -1136.5 ENERGY: 2897300 6390.9218 12194.6807 5068.6403 236.6442 -113416.6858 1301.9179 2.5764 0.0000 35204.4044 -53016.9002 308.4391 -88221.3046 -52834.0273 309.7950 -11906.3744 373.7849 455312.2307 20.5166 22.9067 SMD 2897400 -24.5859 -4.93465 -23.3398 0 0 -17.8017 PRESSURE: 2897400 -11319.4 -173.01 320.614 -173.01 -11475.9 191.476 319.381 186.754 -12956.1 GPRESSURE: 2897400 887.857 -106.801 292.284 91.3386 787.439 124.943 248.751 310.937 -671.041 PRESSAVG: 2897400 754.695 -94.219 -28.8007 -94.219 570.203 196.444 -29.762 191.67 -1312.84 GPRESSAVG: 2897400 760.421 -111.955 -21.395 -75.8618 567.134 190.163 -23.1329 201.987 -1310.46 ENERGY: 2897400 6447.6667 12214.2325 5014.5621 245.5701 -113587.9421 1435.4530 1.4585 0.0000 35216.1167 -53012.8826 308.5417 -88228.9993 -52831.8615 309.2855 -11917.1639 334.7515 454926.4630 4.0198 5.6982 SMD 2897500 -24.5604 -5.23508 -23.2569 0 0 -23.6293 PRESSURE: 2897500 -11880.7 -200.747 -9.06994 -200.747 -11585.9 541.914 -11.496 531.74 -12978 GPRESSURE: 2897500 451.421 -231.861 -15.9926 -114.169 765.018 524.121 95.7019 184.222 -1162.24 PRESSAVG: 2897500 692.949 -91.7701 40.1184 -91.7701 506.839 82.0867 42.2035 74.7735 -1144.72 GPRESSAVG: 2897500 688.674 -85.5976 36.9641 -100.618 508.6 81.9225 32.5101 68.6567 -1151.9 ENERGY: 2897500 6373.3604 12247.6927 5035.6725 243.4897 -113653.9281 1544.6769 1.3038 0.0000 35272.3090 -52935.4229 309.0340 -88207.7320 -52751.7755 309.2432 -12148.2042 18.0671 456117.1765 18.3549 15.1247 SMD 2897600 -24.3664 -5.32164 -23.1891 0 0 -28.4132 PRESSURE: 2897600 -11905.5 271.595 30.17 271.595 -11160.3 121.711 32.3733 117.201 -13356.3 GPRESSURE: 2897600 507.539 173.376 86.7528 212.141 501.377 -3.33287 103.344 -234.299 -1430.61 PRESSAVG: 2897600 740.982 -65.7566 -28.8238 -65.7566 486.28 104.488 -33.5839 96.9309 -1146.84 GPRESSAVG: 2897600 744.879 -58.4748 -31.3956 -73.4503 477.102 99.9653 -36.0644 102.8 -1152.02 ENERGY: 2897600 6348.9493 12290.3349 5072.6916 247.5874 -112989.7873 961.3452 1.0044 0.0000 35211.1846 -52856.6898 308.4985 -88067.8744 -52671.0942 309.1723 -12140.7100 -140.5651 457166.2385 26.8062 23.3210 SMD 2897700 -24.1319 -5.18677 -23.489 0 0 -7.64115 PRESSURE: 2897700 -11727.2 -262.396 123.388 -262.396 -11332.1 152.016 117.37 151.27 -13226.4 GPRESSURE: 2897700 713.508 -223.478 73.2398 -282.293 523.637 216.036 277.864 92.7001 -1298.63 PRESSAVG: 2897700 644.898 -30.4103 6.15375 -30.4103 480.776 -7.42928 3.01236 -10.5253 -1151.97 GPRESSAVG: 2897700 655.186 -44.559 7.00799 -21.6571 489.166 8.68047 -3.91605 -8.18489 -1147.12 ENERGY: 2897700 6432.0573 12243.5772 5001.1470 256.1593 -113498.2331 1342.5748 1.4846 0.0000 35349.1085 -52872.1244 309.7069 -88221.2329 -52687.4864 309.3084 -12095.2450 -20.4937 456017.4807 -8.7654 -0.9215 SMD 2897800 -24.2853 -5.27112 -23.4286 0 0 -11.9097 PRESSURE: 2897800 -11513.8 191.303 49.6613 191.303 -11235 260.77 52.5889 259.959 -12565.6 GPRESSURE: 2897800 1132.87 43.3982 139.463 162.459 602.066 144.525 63.8837 74.0436 -526.251 PRESSAVG: 2897800 681.639 -42.923 34.9938 -42.923 466.477 27.8939 31.5166 24.3362 -1162.49 GPRESSAVG: 2897800 682.939 -38.6671 44.048 -42.8202 460.319 17.3557 36.9421 19.8106 -1152.91 ENERGY: 2897800 6415.1321 12104.4891 5013.9004 241.9094 -113574.1281 1357.5705 1.4871 0.0000 35587.9989 -52851.6405 311.7999 -88439.6394 -52665.1524 309.6628 -11771.4714 402.8955 455781.9015 -4.7923 -3.2174 SMD 2897900 -24.7196 -5.09391 -23.3889 0 0 -14.7342 PRESSURE: 2897900 -12093.3 -149.674 -109.815 -149.674 -11928.9 -89.8241 -112.37 -92.4346 -13299.1 GPRESSURE: 2897900 601.093 -159.33 -27.7184 -175.761 254.721 57.2982 -5.72093 41.7872 -889.455 PRESSAVG: 2897900 713.798 -60.2009 59.9573 -60.2009 426.617 37.9001 62.3636 34.5646 -1174.39 GPRESSAVG: 2897900 702.131 -47.981 50.5014 -62.635 433.605 45.7871 56.1783 36.411 -1179.03 ENERGY: 2897900 6365.6449 12190.5612 5017.1482 260.4452 -113325.2452 1245.7522 1.7327 0.0000 35398.7834 -52845.1774 310.1421 -88243.9608 -52644.5770 310.3052 -12440.4222 -11.2134 454888.5745 -11.3242 -14.4308 SMD 2898000 -25.1431 -5.11968 -23.4975 0 0 -7.25749 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2898000 -11980.6 22.9879 -64.2157 22.9879 -11610.3 -138.178 -65.0276 -142.056 -13213.4 GPRESSURE: 2898000 522.223 79.4025 -176.957 73.8579 378.646 -70.4093 -306.195 -21.1758 -965.179 PRESSAVG: 2898000 698.256 3.98901 -45.6726 3.98901 436.844 -52.5769 -50.1973 -55.1992 -1082.89 GPRESSAVG: 2898000 700.655 -3.52595 -49.6573 -2.29981 442.144 -56.3457 -50.0483 -55.3374 -1089.44 TIMING: 2898000 CPU: 67419.8, 0.023328/step Wall: 67419.8, 0.023328/step, 20.101 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2898000 6392.1649 12404.5103 5009.1235 257.2075 -113402.4810 1124.2336 1.9874 0.0000 35359.7216 -52853.5322 309.7999 -88213.2538 -52666.0783 309.6367 -12268.1182 -21.4367 455830.3835 17.4019 17.7877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2898000 WRITING COORDINATES TO DCD FILE AT STEP 2898000 WRITING COORDINATES TO RESTART FILE AT STEP 2898000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2898000 FINISHED WRITING RESTART VELOCITIES SMD 2898100 -25.1646 -5.27162 -23.5641 0 0 -2.70584 PRESSURE: 2898100 -11921 22.8588 -93.2693 22.8588 -12174.7 21.3326 -82.2366 10.2738 -13673.9 GPRESSURE: 2898100 360.771 72.3727 131.959 129.515 93.283 123.657 -46.9793 31.4512 -1612.97 PRESSAVG: 2898100 634.683 44.4428 -24.0395 44.4428 485.377 55.4221 -14.9002 48.4842 -1151.59 GPRESSAVG: 2898100 626.273 41.2925 -18.3383 53.2642 474.596 62.0006 -6.53342 44.0644 -1148.59 ENERGY: 2898100 6493.8619 12299.0355 5046.9049 239.8218 -113077.6278 1009.7089 1.3241 0.0000 35216.7665 -52770.2043 308.5474 -87986.9708 -52590.0281 309.9290 -12589.8560 -386.3064 456731.6031 -10.5108 -15.9084 SMD 2898200 -25.0588 -4.86824 -23.7683 0 -0 11.4154 PRESSURE: 2898200 -11467.7 -161.412 -151.897 -161.412 -11907.1 312.97 -145.834 311.827 -12993.8 GPRESSURE: 2898200 1024.98 -135.276 -119.452 -29.5764 477.555 117.823 6.08828 51.8134 -913.797 PRESSAVG: 2898200 639.879 -41.4589 -24.098 -41.4589 532.499 49.4995 -15.283 43.7792 -1169.66 GPRESSAVG: 2898200 638.604 -26.6979 -31.438 -44.4484 529.704 35.8137 -14.2763 47.8139 -1169.45 ENERGY: 2898200 6496.4016 12367.5347 5022.4854 228.3811 -113462.4827 1470.7065 1.3431 0.0000 34989.2211 -52886.4093 306.5538 -87875.6304 -52703.1600 309.2250 -12122.8678 196.2461 456508.0165 0.9069 -0.3802 SMD 2898300 -24.5533 -5.02251 -23.9143 0 -0 21.491 PRESSURE: 2898300 -11780.4 -35.6546 -99.3012 -35.6546 -11277.1 216.496 -102.183 217.112 -13046 GPRESSURE: 2898300 656.718 37.1349 -57.7846 5.68764 825.208 11.1809 -292.413 57.6461 -935.724 PRESSAVG: 2898300 580.78 -49.9964 24.1555 -49.9964 576.316 71.9596 25.3551 70.5037 -1199.33 GPRESSAVG: 2898300 590.838 -66.2853 26.016 -48.2931 579.801 80.0017 18.287 73.6536 -1200.94 ENERGY: 2898300 6435.5237 12105.9231 4984.6133 235.9594 -113528.7263 1573.8639 2.1431 0.0000 35286.9234 -52903.7766 309.1621 -88190.7000 -52726.2359 309.3144 -12034.5174 182.0672 455587.8614 -14.0779 -10.0996 SMD 2898400 -24.3153 -4.85273 -23.2892 0 0 -22.0126 PRESSURE: 2898400 -11807.6 -167.47 -109.208 -167.47 -11516.8 385.505 -119.263 391.803 -13704.5 GPRESSURE: 2898400 378.779 -75.9273 -255.05 -51.1868 372.896 326.103 -323.399 234.715 -1336.29 PRESSAVG: 2898400 686.97 -30.0268 -38.9597 -30.0268 553.887 221.987 -44.3262 226.341 -1283.21 GPRESSAVG: 2898400 691.724 -31.6843 -42.3022 -27.7776 549.974 222.535 -30.6973 227.136 -1273.5 ENERGY: 2898400 6399.1877 12214.5661 5106.1707 253.2843 -113391.9301 1227.3760 4.6060 0.0000 35233.0504 -52953.6888 308.6901 -88186.7392 -52765.3107 309.9084 -12342.9570 -194.8716 455615.0769 -14.1171 -10.5997 SMD 2898500 -24.2812 -3.91888 -23.3415 0 0 -18.4484 PRESSURE: 2898500 -11348.5 -280.394 37.2598 -280.394 -11900.5 301.351 34.8728 298.089 -13856.3 GPRESSURE: 2898500 831.074 -253.868 -7.77106 -196.175 297.337 236.864 -100.097 298.305 -1445.04 PRESSAVG: 2898500 739.513 -105.12 21.988 -105.12 564.53 152.985 18.3057 156.088 -1303.01 GPRESSAVG: 2898500 731.344 -93.5819 33.4159 -104.647 569.399 152.941 2.56594 150.315 -1313.02 ENERGY: 2898500 6412.6060 12327.1843 5033.3575 281.2751 -113453.2227 1208.7382 4.9046 0.0000 35286.4259 -52898.7311 309.1577 -88185.1570 -52710.0546 309.4827 -12368.4248 -105.5429 455106.8752 0.3442 -4.0936 SMD 2898600 -24.2826 -3.64621 -23.3969 0 0 -14.6655 PRESSURE: 2898600 -11484.8 32.7596 317.301 32.7596 -10745.5 50.17 308.672 42.1335 -13108.4 GPRESSURE: 2898600 786.755 -15.9494 161.462 -297.517 1171.15 29.7606 253.759 12.1998 -841.862 PRESSAVG: 2898600 629.412 -140.11 -4.22154 -140.11 582.021 146.314 -4.44129 140.247 -1235.5 GPRESSAVG: 2898600 621.524 -143.519 -9.11569 -150.725 577.668 144.886 -9.68995 148.624 -1232.43 ENERGY: 2898600 6293.1881 12281.0422 5045.1017 233.2218 -113441.6809 1258.7340 3.1704 0.0000 35425.5752 -52901.6474 310.3769 -88327.2226 -52711.5119 310.0559 -11779.5706 372.0128 454247.6598 -8.0206 -11.0809 SMD 2898700 -24.2973 -3.93243 -23.5086 0 0 -6.97777 PRESSURE: 2898700 -11762.9 80.4518 379.859 80.4518 -11894.3 207.355 383.996 207.295 -13343 GPRESSURE: 2898700 400.584 36.2246 283.646 88.0111 410.507 139.497 296.279 183.201 -1431.44 PRESSAVG: 2898700 668.487 -99.4696 127.214 -99.4696 530.566 99.4548 122.144 95.0901 -1166.07 GPRESSAVG: 2898700 665.241 -106.252 132.833 -93.8238 528.369 89.7331 146.341 83.6049 -1163.71 ENERGY: 2898700 6413.0045 12282.7447 4994.2998 248.1008 -113055.4667 1025.0795 1.9546 0.0000 35190.9038 -52899.3790 308.3208 -88090.2828 -52708.8323 308.8086 -12333.3904 -206.7844 455483.0488 10.9929 9.9655 SMD 2898800 -24.6774 -4.12168 -23.4362 0 0 -12.0761 PRESSURE: 2898800 -11872 -27.0508 165.298 -27.0508 -11159.4 315.76 173.232 318.311 -13552.7 GPRESSURE: 2898800 410.611 375.472 114.175 39.3934 541.551 324.286 124.314 163.683 -1636.13 PRESSAVG: 2898800 684.704 11.7265 111.663 11.7265 496.583 183.169 118.649 182.536 -1144.64 GPRESSAVG: 2898800 693.871 27.4038 103.347 16.0042 501.304 199.19 114.139 185.507 -1144.62 ENERGY: 2898800 6382.0963 12321.8275 5029.9999 239.4095 -113020.8776 901.5942 1.8098 0.0000 35275.0702 -52869.0702 309.0582 -88144.1404 -52679.7744 309.7103 -12194.6946 -227.9903 455578.1964 12.2169 16.8517 SMD 2898900 -24.0992 -4.2714 -23.299 0 0 -21.6802 PRESSURE: 2898900 -11502.8 -133.478 100.579 -133.478 -11498 112.423 101.048 102.503 -12988.9 GPRESSURE: 2898900 550.872 -176.668 7.32909 -148.624 519.845 135.994 53.7767 104.302 -1075.11 PRESSAVG: 2898900 569.027 -104.322 90.5001 -104.322 531.891 219.224 95.6341 218.466 -1155.52 GPRESSAVG: 2898900 572.364 -109.105 88.9282 -112.11 533.404 218.098 87.6026 218.015 -1159.93 ENERGY: 2898900 6374.9248 12259.1673 5050.8233 254.7376 -113404.4401 1234.1802 1.6626 0.0000 35301.8775 -52927.0667 309.2931 -88228.9442 -52737.4962 309.8719 -11996.5871 -1.4628 454241.7454 -18.2015 -18.0527 SMD 2899000 -23.8954 -4.39846 -23.6795 0 -0 4.68663 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2899000 -11191.4 -93.74 181.513 -93.74 -11528.6 232.509 177.617 224.147 -13414.5 GPRESSURE: 2899000 592.621 -11.4055 67.1271 -208.654 358.704 204.48 28.2416 70.2538 -1358.29 PRESSAVG: 2899000 689.683 -9.87476 63.9507 -9.87476 495.97 234.847 63.5499 225.823 -1223.01 GPRESSAVG: 2899000 688.296 -17.6854 66.5865 -5.88602 499.464 230.897 61.2127 218.189 -1215.78 TIMING: 2899000 CPU: 67443, 0.0232332/step Wall: 67443, 0.0232332/step, 20.0129 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2899000 6403.4483 12233.4242 5029.8018 252.7765 -113217.3785 1109.3061 1.7434 0.0000 35368.9592 -52817.9191 309.8808 -88186.8783 -52632.9746 309.6082 -12044.8270 -135.6551 454827.6286 -12.4527 -9.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2899000 WRITING COORDINATES TO DCD FILE AT STEP 2899000 WRITING COORDINATES TO RESTART FILE AT STEP 2899000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2899000 FINISHED WRITING RESTART VELOCITIES SMD 2899100 -24.0977 -4.3603 -23.295 0 0 -22.0977 PRESSURE: 2899100 -11044.1 -105.38 -24.5511 -105.38 -11379.7 70.5498 -13.9643 60.4269 -13847.4 GPRESSURE: 2899100 999.96 -3.13319 -23.2682 48.9839 564.512 213.562 40.2639 -58.0432 -1478.48 PRESSAVG: 2899100 764.882 -34.5633 51.9267 -34.5633 613.348 58.2415 55.5574 50.2959 -1368.91 GPRESSAVG: 2899100 759.511 -29.0725 55.3756 -28.7167 618.947 55.9538 72.0272 52.1923 -1359.87 ENERGY: 2899100 6483.6738 12240.0923 5076.4835 252.6378 -113446.1929 1243.9583 2.2585 0.0000 35441.4127 -52705.6760 310.5156 -88147.0887 -52521.4863 310.5767 -12090.3896 28.6647 454027.5425 3.1064 6.1974 SMD 2899200 -24.1761 -3.91303 -23.5477 0 0 -4.60364 PRESSURE: 2899200 -11310.9 -26.5088 118.277 -26.5088 -11312.3 -68.2859 123.628 -81.6857 -13591.8 GPRESSURE: 2899200 812.48 -17.5283 174.941 -178.985 718.049 122.405 212.707 146.71 -1092.12 PRESSAVG: 2899200 699.843 -72.3594 -17.7014 -72.3594 644.549 35.5307 -9.5016 21.1468 -1333.42 GPRESSAVG: 2899200 710.474 -67.8508 -27.8636 -72.7718 638.451 36.6037 -25.5253 23.0364 -1346.57 ENERGY: 2899200 6353.5714 12242.4427 5046.8726 239.6538 -112864.2749 874.5813 2.9668 0.0000 35371.8933 -52732.2930 309.9065 -88104.1863 -52535.3756 309.8762 -12071.6672 146.1378 453857.9143 3.6574 0.7862 SMD 2899300 -24.3478 -3.63821 -23.9076 0 -0 20.3328 PRESSURE: 2899300 -11549.2 -473.828 -219.714 -473.828 -11831.2 18.841 -221.056 10.9549 -13566.2 GPRESSURE: 2899300 890.711 -240.565 -187.81 -278.717 376.945 -41.4662 166.138 -34.7092 -1222.18 PRESSAVG: 2899300 736.499 -38.7633 -28.6095 -38.7633 569.954 92.7211 -27.7584 83.098 -1238.5 GPRESSAVG: 2899300 739.104 -31.2149 -19.0048 -51.0324 571.143 94.0725 -23.9103 83.3704 -1240.94 ENERGY: 2899300 6455.4203 12259.7320 5094.3553 233.6670 -113373.7822 1082.6269 1.3485 0.0000 35372.3048 -52874.3274 309.9101 -88246.6321 -52692.4932 309.8540 -12315.5209 15.1599 453540.2908 22.6508 23.1012 SMD 2899400 -24.3612 -3.44096 -23.4429 0 0 -12.0255 PRESSURE: 2899400 -11242.4 -75.3025 -580.58 -75.3025 -11257.7 69.6781 -580.022 65.5449 -13353.5 GPRESSURE: 2899400 1132.55 -46.6624 -270.414 37.4231 976.118 159.361 -283.521 41.3405 -920.575 PRESSAVG: 2899400 669.627 -52.667 -12.208 -52.667 553.558 113.486 -12.4719 108.476 -1348.71 GPRESSAVG: 2899400 676.281 -67.3753 -10.5321 -46.1074 552.063 117.983 -8.26997 107.808 -1346.24 ENERGY: 2899400 6427.7655 12303.1361 5080.3914 255.6620 -113628.4497 1411.9391 0.9975 0.0000 35353.8214 -52794.7367 309.7482 -88148.5581 -52615.1127 310.4527 -11951.2001 396.0311 452945.6387 -41.8430 -39.2971 SMD 2899500 -24.2279 -3.55268 -23.8444 0 -0 15.8028 PRESSURE: 2899500 -12223 -115.966 441.127 -115.966 -11523.9 175.937 446.434 169.074 -13662.2 GPRESSURE: 2899500 551.005 -134.625 401.68 -70.2778 512.512 197.203 160.725 225.998 -1290.66 PRESSAVG: 2899500 737.945 -47.9958 -42.3615 -47.9958 676.426 171.313 -41.0805 166.416 -1388.02 GPRESSAVG: 2899500 732.374 -58.457 -47.7634 -43.083 678.224 174.08 -38.2597 167.611 -1380.67 ENERGY: 2899500 6463.9636 12316.8411 5113.1648 267.5704 -113348.7281 1032.0186 1.6555 0.0000 35316.8477 -52836.6664 309.4243 -88153.5141 -52643.7040 310.5524 -12469.7154 -75.7135 454405.0100 8.7821 9.9774 SMD 2899600 -24.4862 -3.97875 -23.4664 0 0 -10.5306 PRESSURE: 2899600 -12906.4 -275.852 41.2909 -275.852 -12586.8 -146.113 56.7264 -158.855 -14715.9 GPRESSURE: 2899600 -333.759 -160.277 6.48607 -248.749 -384.084 58.02 76.3155 -49.0185 -2321.07 PRESSAVG: 2899600 722.786 -71.7206 39.7309 -71.7206 581.496 97.0389 48.3179 84.853 -1254.64 GPRESSAVG: 2899600 716.077 -59.5596 41.5837 -60.9728 581.656 87.573 42.8832 85.0543 -1264.12 ENERGY: 2899600 6559.0021 12283.5882 4984.5481 233.4115 -113127.7181 687.0893 1.4393 0.0000 35497.8424 -52880.7973 311.0100 -88378.6397 -52698.2477 310.6216 -13403.0551 -1012.9708 455322.4071 16.5469 11.2043 SMD 2899700 -24.5222 -4.4778 -23.8755 0 -0 17.8236 PRESSURE: 2899700 -11696.4 64.982 -106.402 64.982 -11679.3 44.3239 -97.7464 39.0436 -13657.1 GPRESSURE: 2899700 852.169 49.2982 -76.4533 35.0757 163.274 66.803 -93.7358 91.2541 -1602.52 PRESSAVG: 2899700 747.091 -37.6998 26.5902 -37.6998 575.517 33.8318 35.9028 25.8553 -1235.48 GPRESSAVG: 2899700 740.974 -40.1867 24.2335 -47.1779 568.177 30.4234 31.5943 32.2551 -1236.8 ENERGY: 2899700 6497.6108 12242.0813 5033.7266 248.7842 -113271.1241 949.9515 1.1970 0.0000 35396.1256 -52901.6470 310.1188 -88297.7726 -52718.8941 309.9521 -12344.2889 -195.6926 455210.1059 29.0435 24.1171 SMD 2899800 -24.9923 -4.64238 -23.8355 0 -0 14.9725 PRESSURE: 2899800 -11783.6 -165.797 527.692 -165.797 -11649.7 48.8526 528.82 48.9761 -13508.6 GPRESSURE: 2899800 860.279 -51.0268 277.324 7.32749 710.02 32.6938 235.847 130.904 -1209.51 PRESSAVG: 2899800 727.193 -9.01537 109.97 -9.01537 580.127 -3.76658 117.229 -8.66557 -1415.21 GPRESSAVG: 2899800 734.024 -15.2119 116.359 -18.6724 581.207 5.09118 123.173 -25.342 -1404.28 ENERGY: 2899800 6501.7566 12339.5499 4981.4704 254.6704 -113644.6500 1489.0766 1.4790 0.0000 35207.2675 -52869.3797 308.4642 -88076.6471 -52685.5704 310.0115 -12313.9868 120.2628 454746.3228 -35.9643 -29.6825 SMD 2899900 -24.5062 -4.61011 -23.5685 0 0 -3.64587 PRESSURE: 2899900 -11551.7 2.62643 178.308 2.62643 -11829.2 95.1244 182.849 106.333 -13910.8 GPRESSURE: 2899900 788.985 69.0682 39.276 -19.2185 657.457 29.5461 -121.872 158.725 -1788.95 PRESSAVG: 2899900 713.096 -90.6192 65.1808 -90.6192 596.459 37.3391 65.6185 44.1063 -1263.71 GPRESSAVG: 2899900 707.422 -77.9981 66.7572 -91.3705 607.189 23.2883 60.9965 67.3594 -1277.86 ENERGY: 2899900 6503.0514 12221.8025 5038.7068 232.2776 -113643.0903 1390.3317 2.6497 0.0000 35427.2368 -52827.0339 310.3914 -88254.2707 -52643.5039 310.7907 -12430.5784 -114.1694 454689.9740 15.2816 12.2505 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2900000 -24.1925 -4.5309 -23.3576 0 0 -18.3671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2900000 -11589.3 -84.6694 87.4206 -84.6694 -11234.7 -10.4381 93.6385 -1.5335 -12737.3 GPRESSURE: 2900000 515.454 40.6554 37.5909 -71.7101 831.171 -154.724 266.027 25.8847 -697.683 PRESSAVG: 2900000 676.664 -74.2868 65.0978 -74.2868 565.94 56.9319 74.0964 67.4133 -1297.92 GPRESSAVG: 2900000 670.754 -68.8337 56.7251 -77.232 561.054 64.4375 80.6985 60.402 -1295.7 TIMING: 2900000 CPU: 67466.3, 0.0233037/step Wall: 67466.3, 0.0233037/step, 20.0671 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900000 6433.8740 12282.3226 5069.2498 243.2942 -113466.3583 1253.2515 1.9124 0.0000 35341.9565 -52840.4973 309.6442 -88182.4537 -52661.7197 310.6452 -11853.7814 216.3141 455003.5051 -18.4404 -21.2977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900000 WRITING COORDINATES TO DCD FILE AT STEP 2900000 WRITING COORDINATES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART VELOCITIES SMD 2900100 -24.058 -4.86271 -23.2874 0 0 -23.3161 PRESSURE: 2900100 -10893.3 138.557 136.919 138.557 -11783.3 15.1851 132.998 13.855 -13235.7 GPRESSURE: 2900100 1402.86 172.29 142.32 126.385 585.18 7.36113 19.7021 56.7201 -1039.88 PRESSAVG: 2900100 686.208 -33.1009 22.5481 -33.1009 464.234 -20.4404 23.5152 -16.298 -1117.14 GPRESSAVG: 2900100 701.28 -38.9694 30.5887 -26.2186 455.384 -22.2605 20.9835 -13.1767 -1111.21 ENERGY: 2900100 6462.1196 12186.3444 4969.1897 249.9603 -113456.5581 1284.1051 1.8961 0.0000 35472.9496 -52829.9932 310.7919 -88302.9428 -52637.3240 310.3810 -11970.7776 316.0534 455146.4893 11.1017 15.1508 SMD 2900200 -24.1098 -4.6639 -23.5355 0 0 -6.14766 PRESSURE: 2900200 -11471 -69.325 -338.668 -69.325 -11695.2 -83.6655 -335.275 -94.7564 -13467.5 GPRESSURE: 2900200 579.046 4.10194 -263.14 197.19 526.73 -143.943 -192.033 74.7613 -1259.75 PRESSAVG: 2900200 716.583 42.0735 57.0654 42.0735 475.694 -61.0291 58.9617 -68.3109 -1226.62 GPRESSAVG: 2900200 717.822 53.7368 52.7235 48.3054 479.558 -61.5528 50.9031 -75.6118 -1230 ENERGY: 2900200 6471.6073 12269.2863 5055.9570 231.6034 -113083.4271 992.7790 2.3683 0.0000 35242.9786 -52816.8472 308.7771 -88059.8258 -52634.8167 310.4634 -12211.2158 -51.3255 456023.8800 -11.4493 -10.8721 LDB: ============= START OF LOAD BALANCING ============== 67515.4 LDB: ============== END OF LOAD BALANCING =============== 67515.4 SMD 2900300 -24.3733 -4.33057 -23.6012 0 0 -1.65165 PRESSURE: 2900300 -10950.8 15.4703 -15.6132 15.4703 -11384.3 219.587 -17.671 213.786 -12969.2 GPRESSURE: 2900300 903.52 23.0795 200.987 4.32424 751.737 253.813 282.576 240.499 -832.697 PRESSAVG: 2900300 671.961 -40.8493 93.1839 -40.8493 497.175 -4.56403 91.4767 -13.2137 -1133.57 GPRESSAVG: 2900300 662.523 -54.0337 98.7864 -31.866 500.034 -0.168738 93.7739 0.536239 -1133.66 ENERGY: 2900300 6403.8836 12244.8576 5020.1971 254.9516 -113603.7097 1309.9489 2.2782 0.0000 35572.4606 -52795.1320 311.6638 -88367.5926 -52602.6835 310.4455 -11768.1066 274.1866 454169.2377 11.8568 9.6316 LDB: ============= START OF LOAD BALANCING ============== 67517.8 LDB: TIME 67517.8 LOAD: AVG 1.55667 MAX 1.5956 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27388 LDB: TIME 67517.8 LOAD: AVG 1.55667 MAX 1.5956 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27388 LDB: ============== END OF LOAD BALANCING =============== 67517.8 SMD 2900400 -24.7105 -4.3354 -23.2881 0 0 -23.475 PRESSURE: 2900400 -11909 18.9757 -115.486 18.9757 -11903.6 19.6976 -105.406 8.38837 -13673.9 GPRESSURE: 2900400 303.452 158.011 88.8107 170.106 239.855 -68.5962 -13.4704 108.652 -1755.28 PRESSAVG: 2900400 703.213 -4.90679 16.8332 -4.90679 474.787 3.63016 24.174 -4.88751 -1076.03 GPRESSAVG: 2900400 704.594 4.38895 11.4443 -18.8478 478.546 -1.43495 24.6596 -15.99 -1078.23 ENERGY: 2900400 6357.4019 12189.3972 5068.6446 235.2971 -112933.9064 910.7278 3.2432 0.0000 35283.3325 -52885.8620 309.1306 -88169.1945 -52696.6277 309.6014 -12495.5108 -403.9894 456102.2578 33.9899 34.9688 SMD 2900500 -24.9372 -4.40192 -23.1342 0 0 -34.2407 PRESSURE: 2900500 -11626.6 -537.085 19.4772 -537.085 -12099.1 20.2485 30.6187 7.7565 -14264.5 GPRESSURE: 2900500 605.406 -236.298 -119.323 -139.668 106.882 116.651 23.8454 -25.7504 -2129.2 PRESSAVG: 2900500 758.323 10.0194 37.0028 10.0194 421.651 18.545 47.2797 9.66038 -1122.32 GPRESSAVG: 2900500 759.768 0.16519 33.5651 6.89937 418.941 27.2848 48.6148 6.74049 -1116.53 ENERGY: 2900500 6526.6317 12261.4255 5050.8042 261.3694 -113375.7588 1200.6043 2.1223 0.0000 35217.2354 -52855.5659 308.5515 -88072.8013 -52671.2482 309.2392 -12663.4197 -472.3033 455508.6564 19.2175 20.7276 SMD 2900600 -24.6407 -4.6902 -23.461 0 0 -11.6025 PRESSURE: 2900600 -11137.5 -434.073 -261.911 -434.073 -10751.6 406.879 -253.155 403.679 -12745.4 GPRESSURE: 2900600 1032.22 -120.043 -254.258 -142.541 965.624 405.304 -228.532 225.377 -677.124 PRESSAVG: 2900600 705.303 -28.5436 -61.1999 -28.5436 471.983 45.66 -49.4892 36.3667 -1246.44 GPRESSAVG: 2900600 703.704 -26.5818 -59.8822 -17.0384 467.527 46.3336 -41.7952 45.9664 -1250.69 ENERGY: 2900600 6294.8131 12190.3316 5021.3383 229.6762 -113279.9651 1306.1187 1.1740 0.0000 35446.9973 -52789.5160 310.5645 -88236.5133 -52600.3703 309.6392 -11544.8529 440.2399 455678.9645 -23.0525 -26.4867 SMD 2900700 -24.3197 -5.13379 -24.0311 0 -0 27.9379 PRESSURE: 2900700 -11906.7 -125.71 110.455 -125.71 -11693.9 498.516 116.886 500.469 -13686.3 GPRESSURE: 2900700 164.4 -85.183 44.6333 -47.2105 577.745 360.252 119.394 251.714 -1490.62 PRESSAVG: 2900700 590.336 -61.6357 65.46 -61.6357 493.024 189.436 70.1137 187.017 -1113.54 GPRESSAVG: 2900700 592.927 -52.2274 76.9431 -75.1013 498.083 195.994 60.3594 170.995 -1112.67 ENERGY: 2900700 6506.4561 12187.6590 5078.6465 242.4864 -113218.8392 1060.7788 0.6435 0.0000 35277.3246 -52864.8443 309.0780 -88142.1689 -52674.1080 310.0941 -12428.9686 -249.4916 457223.0310 -10.0595 -7.2195 SMD 2900800 -24.2836 -5.19504 -23.3263 0 0 -21.1004 PRESSURE: 2900800 -11708.1 -288.822 -23.335 -288.822 -11543.4 51.4251 -14.2719 57.7372 -14024.1 GPRESSURE: 2900800 529.442 67.7269 95.9618 1.09881 571.312 17.9643 50.4032 166.269 -1489.84 PRESSAVG: 2900800 758.603 -51.2094 72.0761 -51.2094 554.9 11.345 82.9513 19.5619 -1311.39 GPRESSAVG: 2900800 756.457 -59.0312 77.207 -43.4098 553.81 1.81984 80.3093 26.3043 -1301.97 ENERGY: 2900800 6490.9317 12201.9929 5031.2442 245.9566 -113312.3395 1214.3670 1.9629 0.0000 35310.1978 -52815.6864 309.3660 -88125.8842 -52631.6836 310.1994 -12425.2205 -129.6961 455708.8718 0.7033 2.7661 SMD 2900900 -24.176 -4.77816 -23.7999 0 -0 11.7318 PRESSURE: 2900900 -11355.5 -345.49 -203.137 -345.49 -11956.3 333.31 -207.461 338.211 -13196.9 GPRESSURE: 2900900 649.179 -186.573 -66.0192 -183.438 386.866 293.798 26.8201 386.854 -1037.27 PRESSAVG: 2900900 750.572 -42.1099 31.6803 -42.1099 591.784 102.693 37.8686 109.365 -1306.12 GPRESSAVG: 2900900 744.167 -45.0696 21.1184 -34.801 590.827 101.137 42.8874 117.412 -1311.24 ENERGY: 2900900 6475.6528 12298.0805 5086.1930 239.9792 -113299.2506 1215.7904 1.6238 0.0000 35323.7746 -52658.1561 309.4849 -87981.9308 -52473.7218 309.8881 -12169.5599 -0.4072 456554.6123 12.0794 7.9196 SMD 2901000 -24.5488 -4.3796 -23.7737 0 -0 9.84748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2901000 -11876.2 -318.056 -329.411 -318.056 -11747.6 259.924 -336.705 265.696 -13787.9 GPRESSURE: 2901000 233.339 -343.813 -177.586 -266.742 296.938 72.5456 -138.808 132.368 -1751.01 PRESSAVG: 2901000 665.246 -34.2984 37.1424 -34.2984 573.763 51.3668 31.7842 55.0382 -1275.97 GPRESSAVG: 2901000 673.584 -27.0083 40.8549 -51.6038 570.365 51.5768 30.6089 55.6141 -1279.54 TIMING: 2901000 CPU: 67489.7, 0.0233215/step Wall: 67489.7, 0.0233215/step, 20.0759 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2901000 6550.2716 12412.1369 5015.8108 246.7263 -113106.7658 891.8865 1.6306 0.0000 35296.0674 -52692.2357 309.2422 -87988.3031 -52509.9613 310.2456 -12470.5560 -406.9099 456435.6294 -12.3194 -11.8636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2901000 WRITING COORDINATES TO DCD FILE AT STEP 2901000 WRITING COORDINATES TO RESTART FILE AT STEP 2901000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2901000 FINISHED WRITING RESTART VELOCITIES SMD 2901100 -24.6216 -4.12793 -23.8026 0 -0 11.7866 PRESSURE: 2901100 -11052 -177.22 262.731 -177.22 -11612.8 13.6092 253.822 26.0235 -13633.9 GPRESSURE: 2901100 907.796 -216.217 125.372 -0.246103 509.747 -94.7492 230.58 -323.964 -1402.08 PRESSAVG: 2901100 893.732 -59.5952 40.6562 -59.5952 460.984 27.721 32.8476 38.498 -1307.27 GPRESSAVG: 2901100 893.895 -64.984 26.8821 -47.3393 461.233 32.6263 40.9986 28.0781 -1303.52 ENERGY: 2901100 6384.6776 12331.0577 5050.2414 237.1274 -113177.8877 1152.4935 1.6571 0.0000 35342.8060 -52677.8268 309.6517 -88020.6328 -52483.3259 309.7811 -12099.6005 5.1546 456082.0178 15.8160 17.2011 SMD 2901200 -24.2069 -3.77516 -24.0492 0 -0 28.8451 PRESSURE: 2901200 -11559.4 485.878 -3.50386 485.878 -11565.4 147.34 -12.5562 152.176 -13435.4 GPRESSURE: 2901200 671.953 330.432 2.62673 242.705 405.262 87.4612 -79.871 60.5521 -1580.29 PRESSAVG: 2901200 787.037 -75.8189 -13.7609 -75.8189 443.389 144.501 -21.8108 154.196 -1244.77 GPRESSAVG: 2901200 780.615 -71.1272 -9.12602 -78.1616 445.417 146.588 -28.426 156.412 -1244.71 ENERGY: 2901200 6346.8142 12442.2148 5108.6049 255.7151 -113242.0926 1072.0220 0.4653 0.0000 35280.5242 -52735.7320 309.1060 -88016.2562 -52548.4345 309.7708 -12186.7270 -167.6934 456330.7276 -4.7811 -6.2271 SMD 2901300 -24.3294 -3.49401 -24.104 0 -0 32.5888 PRESSURE: 2901300 -10935.2 601.486 -2.13808 601.486 -11430.5 -59.5405 -19.5385 -60.0643 -13041.5 GPRESSURE: 2901300 1311.72 249.104 70.4416 169.71 741.303 78.215 39.015 -172.478 -704.497 PRESSAVG: 2901300 783.932 -23.0815 76.6145 -23.0815 304.337 60.9959 63.5839 62.3571 -1197.65 GPRESSAVG: 2901300 794.462 -32.4305 69.8471 -26.0418 309.932 57.4021 61.2835 60.5772 -1196.27 ENERGY: 2901300 6471.3378 12318.9730 5033.8153 262.0754 -113348.8383 1243.0782 1.6152 0.0000 35247.1211 -52770.8223 308.8134 -88017.9434 -52584.1315 309.6418 -11802.4018 449.5097 455558.9800 -36.4590 -30.6245 SMD 2901400 -24.5363 -3.40318 -23.9064 0 -0 18.7857 PRESSURE: 2901400 -11748 448.793 -192.225 448.793 -11999.2 -81.4749 -199.464 -75.5123 -13316.2 GPRESSURE: 2901400 545.829 24.472 -177.405 -10.8529 117.649 93.8827 -101.936 -24.8268 -1202.55 PRESSAVG: 2901400 752.877 60.6223 -74.7304 60.6223 487.032 11.3267 -89.9289 16.3807 -1331.26 GPRESSAVG: 2901400 749.796 67.2629 -66.592 65.6575 485.919 7.52787 -81.5159 21.5806 -1326.73 ENERGY: 2901400 6498.7186 12310.8297 5014.5746 237.6681 -113371.4970 1139.5850 1.8404 0.0000 35367.9864 -52800.2943 309.8723 -88168.2807 -52614.1866 309.8521 -12354.5097 -179.6891 456561.8048 -30.4514 -30.3393 SMD 2901500 -24.2033 -2.86264 -24.2885 0 -0 45.2659 PRESSURE: 2901500 -11468.8 269.274 40.742 269.274 -11830.1 84.3933 44.1914 96.4472 -13287.3 GPRESSURE: 2901500 793.489 -188.078 -19.3153 -28.9769 511.155 39.8199 40.8654 142.532 -1057.26 PRESSAVG: 2901500 891.708 8.53942 15.7455 8.53942 442.624 1.09383 11.9013 12.4652 -1234.74 GPRESSAVG: 2901500 885.76 11.0692 19.7075 8.52033 439.387 -2.8406 2.89656 12.155 -1241.33 ENERGY: 2901500 6536.7441 12299.7995 5059.2580 251.7681 -113379.4845 1122.5176 1.9126 0.0000 35345.7207 -52761.7639 309.6772 -88107.4846 -52579.2654 310.7457 -12195.4113 82.4625 456580.0536 33.1958 27.9400 SMD 2901600 -24.1328 -2.17666 -24.0759 0 -0 30.4257 PRESSURE: 2901600 -11317.6 246.412 24.9064 246.412 -11773.1 128.154 33.6358 136.738 -13614.5 GPRESSURE: 2901600 1009.55 98.3423 -128.093 202.113 703.61 72.51 101.946 245.401 -1103.72 PRESSAVG: 2901600 799.099 115.265 83.621 115.265 409.129 74.8193 91.2349 83.435 -1222.38 GPRESSAVG: 2901600 802.108 117.383 81.7137 117.955 411.059 77.4605 91.319 83.8481 -1229.05 ENERGY: 2901600 6481.4872 12277.8096 4978.5982 277.8223 -113675.8475 1355.3016 1.3568 0.0000 35557.8089 -52745.6630 311.5354 -88303.4720 -52562.7921 311.1829 -12235.0378 203.1446 456409.7466 -4.7177 -5.2944 SMD 2901700 -24.3045 -2.24656 -23.7176 0 -0 5.46011 PRESSURE: 2901700 -11375.4 300.428 63.7172 300.428 -11881.8 166.788 75.6182 168.276 -13745.4 GPRESSURE: 2901700 639.986 176.108 91.9136 70.8723 301.839 114.025 191.059 94.6552 -1690.1 PRESSAVG: 2901700 738.04 94.0826 17.867 94.0826 363.254 7.3345 31.3943 12.2365 -1267.8 GPRESSAVG: 2901700 732.144 97.6337 8.08414 86.9887 370.628 5.66766 37.1427 16.8338 -1272.36 ENERGY: 2901700 6513.4808 12346.8160 5053.9013 263.6531 -113163.9371 1022.3810 1.7382 0.0000 35242.1637 -52719.8030 308.7699 -87961.9667 -52534.8736 311.0867 -12334.2307 -249.4253 456554.2955 -55.5029 -56.5285 SMD 2901800 -24.3958 -2.86263 -23.6894 0 -0 3.43228 PRESSURE: 2901800 -11518 418.438 -78.0126 418.438 -11870.8 179.287 -67.8616 183.536 -13244.5 GPRESSURE: 2901800 341.756 299.204 185.306 380.591 225.092 69.891 45.6139 33.4583 -1006.76 PRESSAVG: 2901800 742.691 203.492 8.0159 203.492 495.825 23.4023 18.8842 25.824 -1275.21 GPRESSAVG: 2901800 743.461 190.558 16.0245 199.423 484.789 28.9593 25.9695 17.361 -1262.82 ENERGY: 2901800 6511.4327 12324.7405 5055.3809 243.1097 -113328.1596 1018.8238 4.3116 0.0000 35408.3251 -52762.0353 310.2257 -88170.3603 -52578.4384 310.4162 -12211.0828 -146.6359 455712.1939 -12.2323 -11.5234 SMD 2901900 -24.3511 -3.39416 -23.3295 0 0 -21.6457 PRESSURE: 2901900 -11640.3 -227.594 146.872 -227.594 -11772.5 349.825 166.146 353.904 -12546.2 GPRESSURE: 2901900 507.494 -155.287 95.5674 18.914 462.733 289.434 -48.2033 402.086 -600.02 PRESSAVG: 2901900 731.654 -3.21308 100.445 -3.21308 404.992 132.578 118.643 137.595 -1130.18 GPRESSAVG: 2901900 740.022 8.3013 92.39 18.0789 417.082 129.745 108.227 137.866 -1132.15 ENERGY: 2901900 6492.0205 12252.5146 5011.6348 243.8525 -113463.6256 1329.7409 3.0481 0.0000 35382.0901 -52748.7241 309.9959 -88130.8142 -52561.0568 310.1314 -11986.3194 123.4023 455495.6389 2.1564 8.3184 SMD 2902000 -24.4474 -3.67402 -23.2182 0 0 -29.4446 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2902000 -12525.5 81.6553 -292.089 81.6553 -12011 149.256 -273.196 145.31 -13258.7 GPRESSURE: 2902000 -75.2107 121.596 -226.289 146.52 -133.265 102.62 -78.6466 184.941 -1435.72 PRESSAVG: 2902000 644.99 60.4197 11.991 60.4197 559.519 -75.4018 32.6301 -75.1779 -1155.76 GPRESSAVG: 2902000 643.627 57.8894 10.8103 48.2454 553.73 -70.7541 35.2595 -82.013 -1153.14 TIMING: 2902000 CPU: 67512.9, 0.0232823/step Wall: 67512.9, 0.0232823/step, 20.0357 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2902000 6446.2025 12336.2567 5015.2672 233.4129 -113317.9864 1045.2317 2.2417 0.0000 35343.1507 -52896.2230 309.6547 -88239.3736 -52705.8083 310.4067 -12598.3974 -548.0648 456279.9687 16.2486 14.7386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2902000 WRITING COORDINATES TO DCD FILE AT STEP 2902000 WRITING COORDINATES TO RESTART FILE AT STEP 2902000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2902000 FINISHED WRITING RESTART VELOCITIES SMD 2902100 -24.4997 -4.32787 -23.2658 0 0 -26.2093 PRESSURE: 2902100 -11619.8 -195.853 -52.127 -195.853 -11590.3 139.145 -27.6428 137.847 -12752.9 GPRESSURE: 2902100 917.678 -129.559 -32.3614 -22.2134 575.672 170.691 -14.1343 219.964 -685.808 PRESSAVG: 2902100 716.425 1.25568 99.0192 1.25568 458.725 32.154 118.429 30.0127 -1141.95 GPRESSAVG: 2902100 722.602 1.9601 101.258 -10.3518 454.377 35.4344 117.529 35.7 -1146.27 ENERGY: 2902100 6397.8678 12261.8409 5095.6509 243.1206 -113410.6353 1352.4447 2.0040 0.0000 35129.2808 -52928.4256 307.7809 -88057.7064 -52741.8166 309.9900 -11987.6835 269.1806 456605.2028 11.0667 10.2376 SMD 2902200 -24.5147 -4.72425 -23.4896 0 0 -10.7256 PRESSURE: 2902200 -11638.3 -268.274 863.399 -268.274 -11978.8 -499.403 881.928 -496.784 -13141.6 GPRESSURE: 2902200 724.371 -281.007 447.79 -65.21 452.644 -451.243 566.011 -319.894 -1093.32 PRESSAVG: 2902200 725.339 -122.823 158.023 -122.823 395.414 -60.4974 178.441 -59.8097 -1127.89 GPRESSAVG: 2902200 716.604 -111.808 161.498 -123.027 402.81 -68.338 177.448 -51.4217 -1129.48 ENERGY: 2902200 6464.0611 12271.3441 5015.4602 236.8452 -113687.9457 1376.7356 2.2052 0.0000 35402.8140 -52918.4803 310.1774 -88321.2942 -52730.0484 310.2256 -12252.9066 27.8991 455883.8919 -2.3776 -3.3555 SMD 2902300 -24.2391 -4.8776 -23.4535 0 0 -13.307 PRESSURE: 2902300 -11119.7 -308.027 601.72 -308.027 -11952.2 26.9389 617.737 25.7514 -13058.1 GPRESSURE: 2902300 835.612 -153.247 402.585 -145.367 381.905 -26.1638 298.305 -36.7342 -808.218 PRESSAVG: 2902300 717.244 8.25975 312.045 8.25975 386.317 -82.8299 332.736 -81.2227 -1065.11 GPRESSAVG: 2902300 706.016 -3.86833 314.711 18.7672 385.795 -90.5336 331.926 -83.7245 -1061.78 ENERGY: 2902300 6403.2701 12283.1680 5077.6534 240.7738 -113487.8531 1135.4474 1.8736 0.0000 35364.3265 -52981.3401 309.8402 -88345.6666 -52794.7023 309.7947 -12043.3727 136.4329 456673.4837 12.8165 10.0104 SMD 2902400 -24.0748 -4.84224 -23.3101 0 0 -23.3362 PRESSURE: 2902400 -11378.2 -163.572 258.256 -163.572 -12175.9 -27.3848 263.896 -20.902 -13664 GPRESSURE: 2902400 856.652 -134.142 99.9305 -285.066 265.915 -110.009 235.697 153.893 -1419.57 PRESSAVG: 2902400 883.365 -51.9305 162.915 -51.9305 251.396 40.5719 175.881 41.5334 -1022.91 GPRESSAVG: 2902400 893.183 -58.8541 154.415 -56.5334 250.375 53.5335 178.815 38.0924 -1027.2 ENERGY: 2902400 6507.6916 12142.8004 5033.8229 242.3360 -113602.3021 1281.1448 1.1427 0.0000 35366.0754 -53027.2882 309.8556 -88393.3636 -52841.7307 309.2249 -12406.0411 -99.0007 456827.2613 37.2825 38.7848 SMD 2902500 -24.1381 -5.34525 -23.2036 0 0 -30.8044 PRESSURE: 2902500 -10804 -39.7088 505.751 -39.7088 -12095.4 328.003 520.887 325.943 -13170.2 GPRESSURE: 2902500 1043.15 -4.5104 263.123 -39.3658 436.76 197.679 335.805 73.8751 -1121.54 PRESSAVG: 2902500 930.291 23.6901 183.941 23.6901 417.151 88.4436 197.386 93.1793 -1225.3 GPRESSAVG: 2902500 932.281 24.6283 194.653 29.5738 418.701 88.1509 185.104 98.6826 -1221.82 ENERGY: 2902500 6382.7556 12320.9554 5044.6449 271.0141 -113470.4611 1295.6201 1.4932 0.0000 35150.5968 -53003.3810 307.9677 -88153.9778 -52812.1167 309.0026 -12023.1724 119.4584 456995.5842 40.7141 43.0535 SMD 2902600 -24.1086 -5.36588 -23.3161 0 0 -23.062 PRESSURE: 2902600 -11130.3 307.672 74.6925 307.672 -11964.7 565.843 93.1903 572.846 -13169.1 GPRESSURE: 2902600 795.083 157.051 -10.2231 4.07723 657.28 556.957 -156.29 600.518 -858.246 PRESSAVG: 2902600 799.099 -31.9862 120.944 -31.9862 367.564 174.897 138.001 177.473 -1259.2 GPRESSAVG: 2902600 800.248 -41.5844 126.667 -27.3158 359.961 170.85 140.152 170.043 -1260.5 ENERGY: 2902600 6406.9065 12230.3160 5089.2873 250.6777 -113529.0706 1280.7858 1.1512 0.0000 35262.7170 -53007.2290 308.9500 -88269.9461 -52812.1202 308.9992 -12088.0481 198.0390 456780.2172 -30.8470 -33.4306 SMD 2902700 -24.6952 -5.23978 -23.432 0 0 -15.0761 PRESSURE: 2902700 -11106.3 308.3 147.541 308.3 -11654.5 107.133 163.103 116.261 -14042.4 GPRESSURE: 2902700 747.57 271.517 84.0654 341.162 500.406 207.451 64.8859 89.9884 -1620.6 PRESSAVG: 2902700 759.272 71.6989 184.113 71.6989 442.991 36.0359 202.685 44.7954 -1159.5 GPRESSAVG: 2902700 758.355 80.9219 187.91 64.8384 438.006 48.8977 205.737 41.8651 -1162.4 ENERGY: 2902700 6456.0583 12268.9252 5020.2193 240.7043 -113328.6712 1089.5905 1.4155 0.0000 35292.1947 -52959.5633 309.2083 -88251.7580 -52769.1209 308.6653 -12267.7150 -124.2082 456841.7808 14.2533 11.3190 SMD 2902800 -24.83 -5.27309 -23.9779 0 -0 22.7805 PRESSURE: 2902800 -11038.6 93.8496 479.79 93.8496 -11997.7 134.322 501.229 135.712 -13668 GPRESSURE: 2902800 821.738 70.3696 328.395 120.124 -201.297 -41.6525 151.488 196.02 -1600.2 PRESSAVG: 2902800 893.974 22.5476 147.934 22.5476 352.993 180.118 164.829 184.123 -1225.07 GPRESSAVG: 2902800 891.568 26.3807 141.901 15.2975 346.773 174.099 153.841 185.908 -1220.98 ENERGY: 2902800 6462.8122 12398.1374 5055.9172 244.0932 -113127.0903 981.8740 2.1487 0.0000 35039.5565 -52942.5510 306.9948 -87982.1075 -52760.1489 309.2567 -12234.7385 -326.5873 456537.3632 7.3000 5.7880 SMD 2902900 -24.4959 -5.12349 -23.8813 0 -0 16.0012 PRESSURE: 2902900 -10735.2 -102.023 141.143 -102.023 -11575.6 214.32 151.822 214.792 -13525.6 GPRESSURE: 2902900 1244.12 191.129 125.217 34.3994 222.819 255.747 98.3497 162.662 -1377.21 PRESSAVG: 2902900 892.589 -36.6472 119.856 -36.6472 351.97 124.837 137.211 125.169 -1253.75 GPRESSAVG: 2902900 894.794 -32.4195 111.725 -32.4818 362.647 113.725 158.582 128.957 -1260.32 ENERGY: 2902900 6451.5699 12176.6558 5067.9443 255.8899 -113167.5206 1094.4866 2.1767 0.0000 35133.0533 -52985.7441 307.8140 -88118.7974 -52798.2672 308.9322 -11945.4732 29.9106 457451.3738 -3.0645 -0.9608 SMD 2903000 -23.9379 -5.10289 -23.4375 0 0 -14.9029 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2903000 -10583.5 293.844 332.734 293.844 -11818.3 -122.553 342.85 -113.42 -13649.6 GPRESSURE: 2903000 1153.45 148.964 122.947 228.209 273.001 0.434993 102.666 -17.2278 -1367.7 PRESSAVG: 2903000 1017.26 70.0538 190.212 70.0538 332.609 34.1815 201.984 38.0066 -1322.91 GPRESSAVG: 2903000 1012.31 52.7827 191.403 85.5431 338.621 40.4201 180.827 28.3973 -1315.94 TIMING: 2903000 CPU: 67536.2, 0.0232219/step Wall: 67536.2, 0.0232219/step, 19.9773 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2903000 6429.4534 12291.3101 5029.9258 226.6522 -113309.5360 1021.1271 2.1568 0.0000 35454.3463 -52854.5644 310.6289 -88308.9107 -52669.7748 309.6410 -12017.1294 19.5853 456766.2128 8.9867 11.6629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2903000 WRITING COORDINATES TO DCD FILE AT STEP 2903000 WRITING COORDINATES TO RESTART FILE AT STEP 2903000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2903000 FINISHED WRITING RESTART VELOCITIES SMD 2903100 -23.3637 -5.2424 -23.1893 0 0 -32.2207 PRESSURE: 2903100 -11238.2 40.9147 -106.142 40.9147 -12200.6 -9.40645 -93.0445 0.359936 -13296.5 GPRESSURE: 2903100 741.979 20.0258 -95.1322 -120.428 -76.7461 -3.6042 -245.351 65.6878 -1221.88 PRESSAVG: 2903100 886.273 76.4395 111.503 76.4395 261.326 55.3513 128.065 65.1432 -1237.15 GPRESSAVG: 2903100 896.509 84.5622 109.283 47.1379 260.25 63.809 139.623 71.9588 -1239.86 ENERGY: 2903100 6449.2520 12347.3553 5054.7315 243.9806 -113222.5507 994.6365 2.0756 0.0000 35312.5063 -52818.0129 309.3862 -88130.5192 -52629.5054 309.9188 -12245.0880 -185.5504 455891.7664 -29.8490 -27.7001 SMD 2903200 -23.4836 -5.72885 -23.6185 0 0 -2.46374 PRESSURE: 2903200 -11557.1 238.322 1.83316 238.322 -12284.3 10.8832 1.07312 9.12498 -13070.6 GPRESSURE: 2903200 772.183 323.986 116.453 254.931 -16.5851 -194.174 -40.2908 -154.373 -1032.4 PRESSAVG: 2903200 886.709 -36.7282 44.5068 -36.7282 333.011 -16.0531 48.2068 -13.7487 -1197.49 GPRESSAVG: 2903200 893.261 -35.8761 53.7357 -26.4529 334.063 -29.6412 47.4625 -15.6383 -1199.66 ENERGY: 2903200 6372.1102 12379.9380 5073.6084 257.0827 -113510.4165 1237.4598 1.4001 0.0000 35258.8571 -52929.9601 308.9162 -88188.8172 -52744.5802 310.2798 -12303.9944 -92.2681 454868.7891 7.4090 9.2223 SMD 2903300 -24.0616 -5.47395 -23.5696 0 0 -5.93436 PRESSURE: 2903300 -11795.6 -144.947 167.056 -144.947 -12352.4 200.346 175.47 193.057 -13041.1 GPRESSURE: 2903300 479.754 -151.701 31.8084 6.64143 -2.1124 50.2672 154.267 162.737 -953.051 PRESSAVG: 2903300 818.164 -142.579 99.3948 -142.579 347.181 -7.86509 104.517 -10.9562 -1241.65 GPRESSAVG: 2903300 813.55 -143.24 95.0679 -142.834 343.034 -2.01317 110.171 -14.1547 -1241.71 ENERGY: 2903300 6460.3792 12219.4260 5035.2009 237.6996 -113216.3859 1082.1703 0.6590 0.0000 35212.7113 -52968.1398 308.5119 -88180.8510 -52782.7543 309.7521 -12396.3616 -158.4697 456448.1689 -25.4353 -28.3761 SMD 2903400 -24.5318 -5.06714 -23.4726 0 0 -12.7426 PRESSURE: 2903400 -11260.7 5.00511 52.2627 5.00511 -11502.2 -138.348 66.7547 -138.682 -12935.5 GPRESSURE: 2903400 1081.49 86.592 -45.4126 172.666 908.398 -144.39 117.253 -120.491 -664.315 PRESSAVG: 2903400 785.07 -9.00517 106.16 -9.00517 378.957 3.94271 123.385 1.33274 -1179.23 GPRESSAVG: 2903400 776.014 -6.33449 102.391 -4.94434 377.566 0.822378 123.013 5.34579 -1175.01 ENERGY: 2903400 6428.4902 12301.6511 5013.1691 232.9196 -113626.5145 1444.8452 1.1848 0.0000 35279.8251 -52924.4295 309.0999 -88204.2546 -52739.7191 309.2820 -11899.4708 441.8591 456115.4874 -5.0675 -7.1443 SMD 2903500 -24.8963 -4.95185 -23.7756 0 -0 8.23803 PRESSURE: 2903500 -12456.2 -181.685 -273.672 -181.685 -12206 167.114 -263.024 159.835 -13536.1 GPRESSURE: 2903500 79.8608 -61.6332 -58.9668 -245.698 -49.1669 93.9654 -219.826 185.027 -1537.57 PRESSAVG: 2903500 766.615 -163.988 104.37 -163.988 363.368 12.4001 118.032 6.86221 -1127.04 GPRESSAVG: 2903500 773.213 -164.806 108.833 -172.1 361.761 7.40868 106.786 13.1385 -1128.27 ENERGY: 2903500 6540.8121 12187.9453 5051.8525 241.7732 -113221.9475 1011.1476 1.1067 0.0000 35226.9742 -52960.3359 308.6368 -88187.3101 -52773.2429 309.5914 -12732.7610 -502.2932 456857.7080 0.9824 2.2361 SMD 2903600 -24.7185 -5.30068 -23.4697 0 0 -13.0799 PRESSURE: 2903600 -11245.8 -99.6287 106.732 -99.6287 -11570.3 36.8575 106.688 27.5746 -13038.9 GPRESSURE: 2903600 852.245 97.0648 206.812 14.0746 571.339 207.842 167.016 229.814 -946.578 PRESSAVG: 2903600 680.19 -63.421 -15.6031 -63.421 364.931 39.0421 -8.64279 32.6703 -1150.59 GPRESSAVG: 2903600 686.24 -69.2746 -20.2431 -51.8104 362.539 50.2216 -0.0187 18.8198 -1151.18 ENERGY: 2903600 6455.6069 12337.7057 5014.8577 227.5077 -113326.9792 1226.8144 1.0488 0.0000 35085.3981 -52978.0400 307.3964 -88063.4380 -52798.9883 309.3429 -11951.6791 159.0022 455232.3129 -35.1556 -34.1324 SMD 2903700 -24.4044 -5.24882 -23.6573 0 0 -0.115487 PRESSURE: 2903700 -11367.8 -116.18 -445.614 -116.18 -11618.5 87.0106 -439.979 87.9779 -13071.8 GPRESSURE: 2903700 969.72 -49.6215 -231.088 -131.826 538.006 159.062 -155.184 116.497 -793.034 PRESSAVG: 2903700 743.731 -101.167 5.44908 -101.167 490.678 128.892 7.46445 125.763 -1095.47 GPRESSAVG: 2903700 740.376 -97.1944 15.0178 -100.609 497.773 131.831 8.45124 130.131 -1097.95 ENERGY: 2903700 6480.0489 12193.2092 5029.0018 244.3037 -113437.9048 1422.0357 2.1385 0.0000 35050.4581 -53016.7089 307.0903 -88067.1670 -52836.8416 308.4220 -12019.4000 238.2308 455369.8209 46.3141 46.7331 SMD 2903800 -24.4176 -5.08683 -23.482 0 0 -12.3705 PRESSURE: 2903800 -11631.5 -332.5 147.831 -332.5 -11849.5 246.142 158.254 243.31 -13408 GPRESSURE: 2903800 661.776 -157.998 199.394 -126.028 273.927 343.6 120.277 101.828 -1208.66 PRESSAVG: 2903800 724.534 -74.3139 -80.1317 -74.3139 437.005 89.8913 -70.3945 91.7179 -1183.48 GPRESSAVG: 2903800 722.913 -62.6706 -80.9844 -82.7559 436.944 79.0623 -70.0995 101.243 -1183.06 ENERGY: 2903800 6394.6259 12269.5486 5051.9114 233.0543 -113304.7214 1063.1829 1.8714 0.0000 35294.5592 -52995.9679 309.2290 -88290.5270 -52807.4366 308.8053 -12296.3515 -90.9839 456522.2881 -7.3136 -7.7333 SMD 2903900 -24.4513 -4.65417 -23.5662 0 0 -6.58541 PRESSURE: 2903900 -11234.4 -240.065 -711.117 -240.065 -11723.2 61.0544 -705.04 49.1862 -13018.2 GPRESSURE: 2903900 1115.74 -107.744 -317.507 138.254 478.904 30.4175 -321.045 -96.5242 -813.157 PRESSAVG: 2903900 885.915 -94.9311 39.898 -94.9311 491.576 89.6926 47.8606 82.8698 -1284.85 GPRESSAVG: 2903900 879.371 -100.651 36.2386 -93.5663 494.818 86.8075 49.2533 75.8396 -1283.39 ENERGY: 2903900 6360.8071 12275.3165 4987.3489 232.8894 -113198.0949 1016.8481 2.1084 0.0000 35347.6316 -52975.1448 309.6940 -88322.7765 -52784.2663 308.5330 -11991.9352 260.4955 455094.9785 30.8813 30.2650 SMD 2904000 -24.2881 -4.29796 -23.6395 0 0 -1.5663 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2904000 -11568.9 -529.083 -169.162 -529.083 -11909.6 -89.1567 -156.272 -87.5826 -13946.5 GPRESSURE: 2904000 542.091 -199.66 26.027 -395.525 330.322 154.296 -25.5698 -80.6181 -1338.12 PRESSAVG: 2904000 783.348 -128.891 41.5023 -128.891 535.841 143.502 53.6993 137.654 -1317.58 GPRESSAVG: 2904000 778.998 -126.274 36.2447 -133.854 536.277 149.31 51.9468 143.496 -1311.19 TIMING: 2904000 CPU: 67559.4, 0.0232503/step Wall: 67559.4, 0.0232503/step, 19.9952 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2904000 6412.6193 12237.4780 5016.4685 236.3756 -113248.9668 1107.4075 2.2366 0.0000 35226.0716 -53010.3098 308.6289 -88236.3813 -52822.7816 309.0036 -12475.0226 -155.2368 455888.5157 0.5359 1.3621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2904000 WRITING COORDINATES TO DCD FILE AT STEP 2904000 WRITING COORDINATES TO RESTART FILE AT STEP 2904000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2904000 FINISHED WRITING RESTART VELOCITIES SMD 2904100 -24.6918 -4.26477 -23.4582 0 0 -14.232 PRESSURE: 2904100 -11518.5 -43.8481 -388.156 -43.8481 -12022.3 -72.0196 -374.98 -66.2315 -13112.9 GPRESSURE: 2904100 511.729 9.87308 -98.9785 -43.6634 614.478 -93.7492 -265.111 -66.0555 -1018.28 PRESSAVG: 2904100 693.361 -112.105 -68.2295 -112.105 474.074 155.643 -56.865 160.587 -1224.18 GPRESSAVG: 2904100 701.516 -110.946 -74.1199 -108.642 471.69 160.345 -51.7191 159.55 -1231.96 ENERGY: 2904100 6374.9384 12287.8973 5013.4567 251.8365 -113173.4377 1045.5675 1.6078 0.0000 35142.7283 -53055.4052 307.8987 -88198.1335 -52867.0640 308.3217 -12217.9242 35.9762 456374.4606 -18.9157 -19.5850 SMD 2904200 -24.5055 -4.91572 -23.6256 0 0 -2.67142 PRESSURE: 2904200 -10768.7 -356.995 211.409 -356.995 -12012.4 113.254 211.334 117.314 -13637.3 GPRESSURE: 2904200 939.907 -272.127 175.401 -183.812 527.741 221.11 110.157 65.0168 -1471.93 PRESSAVG: 2904200 754.343 -117.186 -61.308 -117.186 478.207 143.114 -54.5866 146.648 -1162.36 GPRESSAVG: 2904200 744.531 -124.098 -55.562 -113.712 472.317 136.223 -63.6565 147.878 -1162.79 ENERGY: 2904200 6413.0686 12144.0329 5065.7926 243.9134 -113358.9480 1342.4482 0.7034 0.0000 35204.0910 -52944.8978 308.4364 -88148.9889 -52765.2144 309.0141 -12139.4572 -1.4269 456314.2748 23.3970 18.0193 LDB: ============= START OF LOAD BALANCING ============== 67608.4 LDB: ============== END OF LOAD BALANCING =============== 67608.4 SMD 2904300 -24.6199 -4.82487 -23.6593 0 0 -0.394068 PRESSURE: 2904300 -10899.8 25.3716 -183.64 25.3716 -11439.3 -110.059 -188.814 -109.967 -13422.9 GPRESSURE: 2904300 962.755 134.804 -144.683 210.246 697.78 68.2829 -38.0255 -174.638 -1146.49 PRESSAVG: 2904300 716.045 -98.7249 -94.373 -98.7249 395.007 -2.92114 -96.223 -0.928903 -1114.12 GPRESSAVG: 2904300 726.941 -95.9452 -95.2515 -103.233 396.584 7.9499 -91.9054 6.26999 -1120.82 ENERGY: 2904300 6408.1380 12260.7705 5056.2002 261.9724 -113113.9426 1191.9814 0.9153 0.0000 35000.0115 -52933.9531 306.6483 -87933.9646 -52758.7097 309.1642 -11920.7086 171.3497 456870.9944 -1.0222 0.9018 LDB: ============= START OF LOAD BALANCING ============== 67610.7 LDB: TIME 67610.7 LOAD: AVG 1.54375 MAX 1.59934 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25827 LDB: TIME 67610.7 LOAD: AVG 1.54375 MAX 1.59934 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25827 LDB: ============== END OF LOAD BALANCING =============== 67610.7 SMD 2904400 -25.1123 -4.72811 -23.1387 0 0 -36.6387 PRESSURE: 2904400 -10502.5 -241.834 -102.802 -241.834 -11637.3 -188.126 -101.6 -183.926 -13142.4 GPRESSURE: 2904400 1371.17 -0.460249 -28.9128 -25.0232 425.849 -159.722 -143.564 -151.537 -1103.18 PRESSAVG: 2904400 863.306 -53.7789 -50.749 -53.7789 420.695 177.299 -50.8314 179.633 -1251.44 GPRESSAVG: 2904400 865.561 -57.6024 -41.6605 -53.6034 421.294 168.725 -56.1368 176.518 -1244.92 ENERGY: 2904400 6444.4946 12208.2774 5111.4504 237.5226 -113336.7378 1258.8479 3.3209 0.0000 35199.3684 -52873.4555 308.3950 -88072.8239 -52695.1434 309.5723 -11760.7351 231.2778 455548.4172 10.8546 13.9796 SMD 2904500 -25.1482 -4.55424 -22.9464 0 0 -50.0679 PRESSURE: 2904500 -11311.2 -113.854 8.14739 -113.854 -12275.7 85.642 12.6714 94.5462 -13220.8 GPRESSURE: 2904500 749.657 -53.6232 46.5992 -36.9591 129.748 79.529 131.261 30.4545 -1312.99 PRESSAVG: 2904500 762.041 -35.0654 -24.5744 -35.0654 430.879 78.0219 -20.4307 85.5067 -1202.26 GPRESSAVG: 2904500 760.706 -29.8335 -22.9855 -30.0796 429.055 70.7748 -19.9939 75.2337 -1202.11 ENERGY: 2904500 6412.6139 12221.7308 5072.4844 252.8537 -113235.4785 1200.4743 4.3454 0.0000 35311.4762 -52759.4998 309.3772 -88070.9760 -52582.0048 309.4056 -12269.2427 -144.5279 455283.7098 -3.1121 -4.1169 SMD 2904600 -24.8456 -4.93032 -23.1607 0 0 -35.2446 PRESSURE: 2904600 -11248.6 -152.321 258.854 -152.321 -11534.7 -409.476 259.639 -400.409 -13395.6 GPRESSURE: 2904600 673.813 -87.1156 164.163 -10.3772 416.684 -191.585 145.039 -185.58 -995.207 PRESSAVG: 2904600 860.869 -5.47596 10.5605 -5.47596 398.306 81.7936 12.0081 90.4816 -1209.39 GPRESSAVG: 2904600 854.636 -14.2558 2.9739 -6.76428 395.912 89.1107 15.9809 96.7567 -1203.31 ENERGY: 2904600 6456.5527 12128.1360 5027.7748 257.5964 -112984.5252 1026.7125 3.8231 0.0000 35241.2496 -52842.6801 308.7619 -88083.9296 -52658.6729 309.0122 -12059.6470 31.7632 455629.6294 16.5962 15.7450 SMD 2904700 -24.6511 -4.71706 -23.8352 0 -0 11.5455 PRESSURE: 2904700 -11443 -56.5619 43.5067 -56.5619 -11285.7 -229.056 42.2463 -227.835 -13177.9 GPRESSURE: 2904700 660.432 -33.7716 -124.1 87.4011 344.512 2.57385 -52.8832 -112.175 -1001.55 PRESSAVG: 2904700 763.735 -40.106 -124.408 -40.106 398.431 9.43729 -126.847 16.4329 -1134.99 GPRESSAVG: 2904700 770.561 -27.9274 -124.124 -40.3693 400.44 12.2087 -125.577 17.6411 -1138.01 ENERGY: 2904700 6370.4109 12305.1412 5042.4288 252.4447 -113070.7965 1048.6781 2.3995 0.0000 35144.3870 -52904.9063 307.9133 -88049.2932 -52716.0641 308.9357 -11968.8584 1.1299 455991.0272 9.0573 10.9958 SMD 2904800 -24.3306 -5.20902 -23.3189 0 0 -24.3951 PRESSURE: 2904800 -11989.4 -84.5796 -315.775 -84.5796 -11329 -75.4048 -324.983 -57.7333 -13450.2 GPRESSURE: 2904800 433.486 51.044 -290.178 38.044 567.924 -30.961 -407.429 82.1913 -1096.32 PRESSAVG: 2904800 723.465 -59.0884 -10.9304 -59.0884 470.456 14.1728 -16.16 22.3544 -1254.79 GPRESSAVG: 2904800 723.538 -66.6823 -11.2091 -48.3616 471.39 9.14873 -15.1889 13.8723 -1249.12 ENERGY: 2904800 6356.5516 12296.7792 5085.2962 262.3253 -113200.6964 982.0066 3.1522 0.0000 35374.9822 -52839.6031 309.9336 -88214.5854 -52654.9007 309.8066 -12256.2141 -31.6375 456356.3384 -20.2898 -18.0653 SMD 2904900 -24.1838 -4.96938 -23.5267 0 0 -10.0264 PRESSURE: 2904900 -10952.8 19.0309 -274.298 19.0309 -11365.6 -75.5634 -279.436 -59.7718 -13646 GPRESSURE: 2904900 1315.99 -23.9916 -186.284 -54.4354 963.8 5.17524 -59.7925 -100.854 -1395.89 PRESSAVG: 2904900 772.641 -34.4707 -137.768 -34.4707 428.496 60.6332 -145.24 77.7987 -1117.83 GPRESSAVG: 2904900 769.609 -26.2953 -128.266 -46.9148 433.702 54.8747 -154.787 84.2367 -1121 ENERGY: 2904900 6489.8833 12439.1970 5072.4375 236.7031 -113256.6075 1123.6079 1.6578 0.0000 35075.6656 -52817.4553 307.3112 -87893.1209 -52640.9244 309.3515 -11988.1169 294.6350 456295.4514 27.7675 27.4372 SMD 2905000 -24.1623 -4.78183 -23.5382 0 0 -9.29903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2905000 -11968.4 -311.907 -356.839 -311.907 -11985.1 129.45 -365.329 148.539 -13618.5 GPRESSURE: 2905000 223.047 -46.3949 -148.613 -7.94882 195.086 201.792 -191.598 60.0528 -1898.71 PRESSAVG: 2905000 650.957 4.91823 -192.606 4.91823 464.51 8.75095 -200.568 28.9476 -1176.01 GPRESSAVG: 2905000 647.102 8.16148 -193.394 6.27308 465.233 23.4746 -193.337 21.1838 -1179.77 TIMING: 2905000 CPU: 67582.6, 0.023171/step Wall: 67582.6, 0.023171/step, 19.9206 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2905000 6462.9873 12311.7755 5051.5286 261.8260 -113191.6789 1092.2726 2.4225 0.0000 35296.9326 -52711.9338 309.2498 -88008.8664 -52520.5908 309.2247 -12524.0313 -493.5268 456362.7854 -20.1811 -22.4788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2905000 WRITING COORDINATES TO DCD FILE AT STEP 2905000 WRITING COORDINATES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART VELOCITIES SMD 2905100 -24.4062 -4.91478 -23.3876 0 0 -19.8265 PRESSURE: 2905100 -11520.9 -375.064 -293.458 -375.064 -11031.7 -233.273 -306.946 -222.68 -12846.1 GPRESSURE: 2905100 1044.34 -89.4798 -93.777 -198.613 893.716 -116.298 -301.928 -93.7619 -939.643 PRESSAVG: 2905100 679.34 -33.8291 -107.842 -33.8291 499.317 33.2134 -117.57 47.5539 -1160.86 GPRESSAVG: 2905100 680.641 -28.8372 -104.744 -40.5817 500.905 25.7708 -124.472 58.2603 -1166.43 ENERGY: 2905100 6358.9480 12267.0641 5048.9820 231.5781 -113203.0690 1136.6604 1.9238 0.0000 35473.8879 -52684.0247 310.8001 -88157.9126 -52492.9984 309.8534 -11799.5656 332.8043 456338.9131 5.9335 5.0387 SMD 2905200 -24.9544 -4.94653 -23.6506 0 0 -1.6235 PRESSURE: 2905200 -11497.9 -146.212 198.908 -146.212 -11344 -189.574 182.191 -173.968 -12517.1 GPRESSURE: 2905200 909.195 77.6749 24.3885 -51.1058 1034.19 -138.081 25.9396 43.8161 -192.112 PRESSAVG: 2905200 643.672 -53.678 -24.0473 -53.678 584.491 119.19 -39.023 128.701 -1191.75 GPRESSAVG: 2905200 647.09 -53.6863 -27.8463 -55.3202 575.627 113.272 -43.8833 121.848 -1185.11 ENERGY: 2905200 6418.1061 12288.7469 5020.8695 247.5373 -113390.8016 1412.1094 3.9870 0.0000 35301.8204 -52697.6251 309.2926 -87999.4455 -52511.5985 310.2561 -11786.3604 583.7572 455288.7721 12.1364 12.5371 SMD 2905300 -24.4556 -5.04157 -23.7694 0 -0 6.55718 PRESSURE: 2905300 -11647.2 -126.15 157.587 -126.15 -11548.5 106.143 143.397 113.478 -13158 GPRESSURE: 2905300 636.969 -142.198 154.647 -76.1016 590.806 34.4989 53.0547 347.044 -893.217 PRESSAVG: 2905300 588.052 7.78859 -22.3195 7.78859 521.799 93.9391 -29.5614 104.709 -1137.7 GPRESSAVG: 2905300 583.624 -12.4067 -29.2978 11.5567 520.191 95.9855 -11.6626 109.43 -1130.01 ENERGY: 2905300 6407.9624 12178.6014 4982.7455 257.3699 -113444.8618 1371.6960 3.3351 0.0000 35496.5083 -52746.6432 310.9983 -88243.1515 -52561.1695 310.3630 -12117.9113 111.5195 455618.9859 -9.2824 -8.7304 SMD 2905400 -24.3014 -5.34761 -23.8844 0 -0 14.479 PRESSURE: 2905400 -11611.1 293.593 232.333 293.593 -11470.3 30.4413 225.351 47.0974 -12685.9 GPRESSURE: 2905400 844.19 112.583 114.279 304.167 763.689 44.9426 215.976 13.1216 -828.44 PRESSAVG: 2905400 667.138 -43.5816 -50.3134 -43.5816 589.897 -11.3044 -58.6204 3.48235 -1176.14 GPRESSAVG: 2905400 673.953 -49.2659 -54.5894 -38.7646 586.731 -3.38707 -69.7356 0.830677 -1184.63 ENERGY: 2905400 6351.7337 12202.9769 5050.0203 253.5157 -113274.7904 1275.1479 3.6504 0.0000 35356.1030 -52781.6424 309.7682 -88137.7454 -52597.3415 310.1896 -11922.4633 259.8130 456333.6154 26.9659 25.3504 SMD 2905500 -23.5476 -5.88 -23.8526 0 -0 12.1991 PRESSURE: 2905500 -11605.6 -363.891 217.483 -363.891 -11471.4 -13.9929 199.496 -11.5071 -13317.5 GPRESSURE: 2905500 659.912 -251.055 150.278 -311.365 713.525 -92.2654 157.979 39.0107 -1034.43 PRESSAVG: 2905500 564.067 -22.5326 -64.9485 -22.5326 460.434 20.1864 -75.9967 28.8609 -1028.28 GPRESSAVG: 2905500 559.383 -12.5924 -52.3557 -20.9001 462.027 19.7665 -77.2319 37.3697 -1024.33 ENERGY: 2905500 6393.3097 12174.9499 5088.5178 246.6007 -113369.8002 1283.0471 1.5684 0.0000 35406.0410 -52775.7656 310.2057 -88181.8066 -52593.9957 309.7390 -12131.4791 113.0016 455389.6879 -1.2583 -0.9746 SMD 2905600 -22.6683 -6.11218 -23.7647 0 -0 6.02052 PRESSURE: 2905600 -11522 -55.2587 46.4998 -55.2587 -11491 -29.9677 45.0031 -30.0941 -13201.5 GPRESSURE: 2905600 755.16 -79.4333 -18.1645 -181.112 560.957 -54.376 40.4435 -136.197 -1027.98 PRESSAVG: 2905600 567.951 -94.51 -40.5718 -94.51 483.493 51.0445 -50.7121 51.9926 -1189.91 GPRESSAVG: 2905600 567.975 -90.9922 -36.7957 -97.3835 484.587 50.677 -52.9133 46.394 -1193.05 ENERGY: 2905600 6377.9587 12229.9371 4974.5357 246.5659 -113394.6951 1232.2979 2.3007 0.0000 35421.0643 -52910.0347 310.3373 -88331.0991 -52718.7352 309.1744 -12071.5078 96.0438 454926.3121 -46.1538 -46.8286 SMD 2905700 -22.9716 -6.26608 -23.5989 0 0 -5.56319 PRESSURE: 2905700 -11429.8 -17.8953 337.084 -17.8953 -11516.9 -71.0886 336.714 -75.544 -13125.5 GPRESSURE: 2905700 683.084 -165.395 237.296 -230.022 436.862 118.391 112.529 140.708 -1383.33 PRESSAVG: 2905700 805.134 -81.7021 79.8513 -81.7021 615.063 78.2703 77.2612 74.2592 -1239.05 GPRESSAVG: 2905700 804.362 -95.8946 67.3771 -88.6337 618.97 90.1085 78.9793 76.4229 -1240.66 ENERGY: 2905700 6328.4509 12247.3480 4951.7046 244.6388 -113456.6910 1371.4791 3.5001 0.0000 35282.9278 -53026.6416 309.1271 -88309.5694 -52838.8186 309.4773 -12024.0547 -87.7945 455072.0476 60.3818 60.8898 SMD 2905800 -23.1251 -5.68357 -23.66 0 0 -1.39197 PRESSURE: 2905800 -11071.8 14.5886 -158.311 14.5886 -11631.5 -168.211 -153.905 -174.479 -13413 GPRESSURE: 2905800 1023.27 -154.464 -183.795 -117.121 151.875 -128.009 47.8852 -114.384 -1319.33 PRESSAVG: 2905800 766.495 -50.6311 -17.1028 -50.6311 412.932 -63.8488 -11.1757 -67.1452 -1126.56 GPRESSAVG: 2905800 768.305 -32.0704 -16.4162 -53.1068 414.281 -69.0382 -10.8536 -73.1277 -1122.76 ENERGY: 2905800 6376.3492 12295.3324 5025.3858 241.7011 -113297.5259 1127.2434 2.1194 0.0000 35167.5784 -53061.8162 308.1164 -88229.3946 -52882.0649 308.8960 -12038.7551 -48.0611 454619.5317 17.6238 19.9438 SMD 2905900 -23.094 -5.93632 -23.7764 0 -0 6.62932 PRESSURE: 2905900 -11022.2 305.512 -32.2462 305.512 -11264.9 -3.45891 -28.3283 -2.70604 -12563.3 GPRESSURE: 2905900 1104.45 61.6817 102.576 160.67 752.078 -97.3201 -13.1001 -85.6454 -511.586 PRESSAVG: 2905900 666.471 -76.3127 55.3109 -76.3127 466.063 7.28521 58.1927 3.07584 -1134.06 GPRESSAVG: 2905900 674.678 -88.1566 56.5179 -55.4351 461.09 -4.25572 67.4615 6.93878 -1136.68 ENERGY: 2905900 6356.4760 12332.2294 5009.4393 246.6259 -113396.4301 1173.0674 2.0378 0.0000 35167.2095 -53109.3448 308.1132 -88276.5543 -52924.1153 308.7270 -11616.7951 448.3129 454173.8260 -0.5093 -0.3024 SMD 2906000 -22.8756 -6.20595 -23.957 0 -0 19.1058 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2906000 -12072.3 -59.2767 52.689 -59.2767 -12124 137.388 51.5027 136.096 -13584.8 GPRESSURE: 2906000 255.529 -239.872 116.241 -126.165 -1.57974 -66.3084 61.9342 217.836 -1447.03 PRESSAVG: 2906000 736.836 -18.3205 64.9603 -18.3205 419.465 10.0386 62.0176 8.87699 -1023.09 GPRESSAVG: 2906000 734.485 -12.8859 67.2646 -23.4617 427.803 19.2758 68.8949 -5.86749 -1023.52 TIMING: 2906000 CPU: 67605.7, 0.0231099/step Wall: 67605.7, 0.0231099/step, 19.8617 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2906000 6449.8433 12352.3063 5053.8940 230.7277 -112996.7125 763.1683 1.1022 0.0000 35089.7391 -53055.9315 307.4345 -88145.6706 -52872.7945 308.7747 -12593.7128 -397.6936 455344.9730 44.4019 46.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2906000 WRITING COORDINATES TO DCD FILE AT STEP 2906000 WRITING COORDINATES TO RESTART FILE AT STEP 2906000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2906000 FINISHED WRITING RESTART VELOCITIES SMD 2906100 -23.1473 -6.27826 -24.2389 0 -0 38.6213 PRESSURE: 2906100 -11437.7 -101.183 177.331 -101.183 -11989.8 -21.3668 179.444 -26.43 -12976 GPRESSURE: 2906100 922.929 -63.2677 153.012 -89.6707 513.254 2.13312 143.11 132.313 -776.274 PRESSAVG: 2906100 725.948 -9.45699 77.8037 -9.45698 397.496 75.7868 81.5194 73.7606 -1186.79 GPRESSAVG: 2906100 729.506 -7.21552 68.9718 -15.0813 393.89 65.0606 67.6159 88.0707 -1185.56 ENERGY: 2906100 6394.1042 12088.0450 5027.9878 270.6279 -113514.7557 1305.5623 2.4051 0.0000 35388.1688 -53037.8547 310.0491 -88426.0234 -52851.2397 308.8320 -12134.5227 219.9699 454460.6786 -21.1143 -20.7219 SMD 2906200 -23.3579 -6.02741 -24.2545 0 -0 39.6344 PRESSURE: 2906200 -12084.2 -135.016 -103.682 -135.016 -11901.1 -241.911 -91.0738 -248.255 -13603.6 GPRESSURE: 2906200 590.933 -214.979 -12.9397 48.4058 425.453 -125.847 167.509 -115.976 -1340.67 PRESSAVG: 2906200 666.395 -7.31856 0.474748 -7.31856 412.6 32.0503 6.91132 25.0287 -1051.74 GPRESSAVG: 2906200 664.011 -13.5737 8.45137 0.9411 415.655 50.1157 6.28318 23.9614 -1049.89 ENERGY: 2906200 6402.4013 12200.0539 5048.3957 242.2285 -112985.1411 845.2902 4.4188 0.0000 35129.1336 -53113.2191 307.7796 -88242.3527 -52932.4891 308.8484 -12529.6265 -108.0959 455643.6699 9.0866 9.9257 SMD 2906300 -23.0496 -5.75215 -23.9089 0 -0 15.5538 PRESSURE: 2906300 -12406.8 -171.487 53.4725 -171.487 -12276 -137.62 50.8441 -134.19 -13548.6 GPRESSURE: 2906300 265.131 -175.081 170.445 17.7662 110.142 -26.5503 -3.8833 174.455 -1439.23 PRESSAVG: 2906300 728.077 -117.311 -60.8211 -117.311 489.614 90.8839 -51.6242 85.8618 -1169.84 GPRESSAVG: 2906300 729.052 -119.741 -64.4892 -118.112 488.843 71.6574 -45.1184 94.0368 -1173.17 ENERGY: 2906300 6342.7257 12260.9025 4981.9324 244.6952 -113315.9215 1183.0334 4.6480 0.0000 35164.8942 -53133.0902 308.0929 -88297.9843 -52948.4573 308.8994 -12743.7943 -354.6509 455271.8760 15.9490 14.9080 SMD 2906400 -22.5503 -5.81471 -23.7408 0 -0 3.81003 PRESSURE: 2906400 -11287.8 68.2232 84.3604 68.2232 -12319.2 -23.4451 84.797 -25.8123 -13034.3 GPRESSURE: 2906400 920.132 49.1542 46.1636 50.134 295.244 64.0287 -8.4218 -15.2883 -1226 PRESSAVG: 2906400 684.187 -0.797046 -13.9865 -0.797046 400.549 64.0805 -16.9414 64.1666 -1091.83 GPRESSAVG: 2906400 674.634 -1.22936 -14.2004 -10.0775 392.808 75.9426 -26.6405 49.8538 -1094.44 ENERGY: 2906400 6414.5064 12209.4225 4951.3090 234.9434 -113337.9522 1043.6707 1.7839 0.0000 35359.5903 -53122.7259 309.7987 -88482.3162 -52946.5869 308.5495 -12213.8026 -3.5406 455962.6683 -2.3660 -8.9994 SMD 2906500 -22.8299 -6.21119 -23.9937 0 -0 21.3071 PRESSURE: 2906500 -11963.6 -268.371 -312.196 -268.371 -12073.5 -134.385 -323.231 -135.126 -13337.2 GPRESSURE: 2906500 458.415 -232.654 -74.6386 -191.684 577.672 36.4677 -96.3024 -174.468 -1610.39 PRESSAVG: 2906500 728.831 -59.0035 79.3644 -59.0035 452.191 126.283 74.7647 124.565 -1156.91 GPRESSAVG: 2906500 732.385 -51.1859 77.9071 -56.2814 458.185 124.472 76.7991 122.786 -1159.43 ENERGY: 2906500 6371.2555 12211.4970 5011.3530 239.8713 -113226.3635 1083.8325 1.9830 0.0000 35151.7003 -53154.8708 307.9773 -88306.5711 -52969.0271 308.5686 -12458.0998 -191.4345 455764.8228 8.0380 10.3802 SMD 2906600 -23.2171 -6.11025 -24.0577 0 -0 25.6893 PRESSURE: 2906600 -11063.8 -167.33 -386.033 -167.33 -11295.3 89.1276 -398.46 96.5202 -13158.2 GPRESSURE: 2906600 1247.05 37.901 -219.739 -15.4622 1029.93 -82.4667 -541.163 -221.799 -1104.99 PRESSAVG: 2906600 770.321 -62.2992 -78.4575 -62.2992 429.968 137.822 -90.1267 140.233 -1198.53 GPRESSAVG: 2906600 774.256 -60.9037 -81.6295 -56.7002 423.077 141.609 -81.7793 123.714 -1195.79 ENERGY: 2906600 6307.6636 12143.1823 5022.9972 255.9924 -113303.2878 1059.3949 0.7792 0.0000 35321.3318 -53191.9464 309.4635 -88513.2782 -52998.9488 308.9907 -11839.0657 390.6622 454935.3669 0.5857 0.5143 SMD 2906700 -23.1637 -6.1325 -23.9209 0 -0 16.1093 PRESSURE: 2906700 -10935.9 -65.9493 -187.691 -65.9493 -11407.5 85.8571 -205.706 90.8122 -13442 GPRESSURE: 2906700 922.771 44.1751 -171.827 -269.436 593.462 -44.3337 -251.038 -86.8123 -1294.35 PRESSAVG: 2906700 771.128 -15.633 -49.0014 -15.633 518.982 116.844 -64.9499 122.678 -1217.11 GPRESSAVG: 2906700 767.545 -27.024 -34.6139 -18.5027 513.54 102.791 -77.2024 144.945 -1212.91 ENERGY: 2906700 6383.9895 12283.9377 4964.8862 246.2342 -113269.8767 1020.6546 0.9147 0.0000 35211.1836 -53158.0762 308.4985 -88369.2598 -52968.4876 307.9707 -11928.4551 73.9611 455743.5329 24.3326 22.7243 SMD 2906800 -22.9542 -6.21598 -23.8919 0 -0 14.0254 PRESSURE: 2906800 -11807.4 -10.1073 -396.879 -10.1073 -11587.3 -2.33155 -415.991 4.46262 -12863.1 GPRESSURE: 2906800 527.407 167.74 -321.274 -86.1407 472.408 -153.772 -206.961 -140.926 -858.578 PRESSAVG: 2906800 800.453 -72.521 -59.4383 -72.521 440.382 135.592 -78.6926 140.798 -1260.85 GPRESSAVG: 2906800 802.722 -56.7537 -63.8795 -74.0091 452.011 137.793 -72.7908 138.004 -1259.68 ENERGY: 2906800 6395.5052 12307.0074 4962.5224 249.2071 -113092.2114 1137.2764 1.3714 0.0000 34858.3200 -53181.0014 305.4069 -88039.3214 -52997.7145 307.3226 -12085.9626 47.0790 456097.1134 -6.6728 -1.6484 SMD 2906900 -22.8647 -6.10756 -23.8622 0 -0 11.8948 PRESSURE: 2906900 -11468 -3.14057 -495.624 -3.14057 -12005.9 225.388 -521.84 224.906 -13564.6 GPRESSURE: 2906900 788.957 73.366 -264.216 62.8513 118.792 258.542 -320.758 177.114 -1334.36 PRESSAVG: 2906900 820.906 -19.1776 -21.27 -19.1776 474.509 146.088 -45.7714 149.437 -1239.54 GPRESSAVG: 2906900 823.82 -20.2753 -26.2131 -21.1918 472.391 148.021 -30.4023 156.034 -1243.73 ENERGY: 2906900 6475.7471 12104.9897 5030.5937 240.7913 -113106.4739 1097.1582 2.2189 0.0000 35007.5820 -53147.3928 306.7147 -88154.9749 -52961.5846 307.6719 -12346.1689 -142.2022 455560.0051 18.6237 17.4942 SMD 2907000 -22.7158 -5.95925 -23.8269 0 -0 9.36954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2907000 -11035 -330.771 -191.112 -330.771 -11093.7 -235.495 -199.228 -230.099 -13297.9 GPRESSURE: 2907000 1124.71 -105.177 -60.3783 -340.088 879.553 27.118 -115.951 -147.38 -1119.24 PRESSAVG: 2907000 825.303 -87.2881 -10.8992 -87.2881 404.105 193.526 -29.1118 197.049 -1247.62 GPRESSAVG: 2907000 823.652 -87.8325 -7.09207 -88.0652 404.26 190.797 -46.5902 200.08 -1245.46 TIMING: 2907000 CPU: 67628.9, 0.0232294/step Wall: 67628.9, 0.0232294/step, 19.9579 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2907000 6371.7865 12221.6951 4968.7669 242.1573 -113434.6620 1273.7058 1.4045 0.0000 35303.1069 -53052.0391 309.3039 -88355.1459 -52868.5962 308.7739 -11808.8364 295.0066 454577.3114 -6.0691 -5.8483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2907000 WRITING COORDINATES TO DCD FILE AT STEP 2907000 WRITING COORDINATES TO RESTART FILE AT STEP 2907000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2907000 FINISHED WRITING RESTART VELOCITIES SMD 2907100 -22.6407 -5.99477 -23.6947 0 -0 0.121576 PRESSURE: 2907100 -11189.3 -429.851 -198.871 -429.851 -11849.2 175.845 -192.146 179.441 -13414.2 GPRESSURE: 2907100 857.775 -28.2731 -102.037 -91.0533 307.186 401.958 -46.0723 173.669 -1388.1 PRESSAVG: 2907100 943.308 -126.166 -55.5342 -126.166 455.614 172.648 -52.4236 176.139 -1404.89 GPRESSAVG: 2907100 947.196 -140.84 -52.7602 -114.583 457.74 176.718 -47.1541 175.935 -1403.44 ENERGY: 2907100 6410.6539 12170.8630 5053.9254 252.4233 -113042.7796 1034.4060 1.0613 0.0000 35075.2280 -53044.2188 307.3073 -88119.4467 -52851.3377 308.3619 -12150.9084 -74.3789 454559.9251 -1.9895 0.5001 SMD 2907200 -22.4892 -5.77125 -23.5507 0 0 -9.9567 PRESSURE: 2907200 -11545.7 -237.255 -414.283 -237.255 -11534.6 -84.0878 -414.04 -90.3815 -13444 GPRESSURE: 2907200 845.46 95.0951 -291.002 -62.9181 569.344 81.1324 -140.467 -47.2401 -1161.44 PRESSAVG: 2907200 921.491 -130.19 -49.178 -130.19 444.164 161.612 -44.8809 161.627 -1319.82 GPRESSAVG: 2907200 923.064 -114.447 -60.1459 -134.699 439.644 161.126 -51.0959 157.777 -1321.59 ENERGY: 2907200 6349.9811 12289.1488 5003.9613 243.8699 -113220.4492 1106.7694 1.6132 0.0000 35082.0693 -53143.0363 307.3673 -88225.1056 -52954.7891 307.9183 -12174.7372 84.4534 454393.5362 15.2777 13.7068 SMD 2907300 -22.6082 -5.87579 -23.3008 0 0 -27.3878 PRESSURE: 2907300 -11115.9 145.528 -444.98 145.528 -11617.1 264.861 -447.027 264.773 -13670.2 GPRESSURE: 2907300 1014.1 12.0886 -288.281 133.384 589.613 285.258 -148.171 84.5572 -1390.38 PRESSAVG: 2907300 767.574 -92.5044 -112.982 -92.5044 345.655 191.605 -115.955 188.818 -1126.87 GPRESSAVG: 2907300 762.194 -93.2727 -117.208 -91.0429 344.929 189.725 -106.861 183.18 -1130.05 ENERGY: 2907300 6345.3684 12284.8357 5012.7917 236.0352 -113359.4434 1187.8074 1.7150 0.0000 35127.3102 -53163.5798 307.7636 -88290.8900 -52984.9569 308.5374 -12134.3878 71.1128 454362.8818 -4.5464 -7.6439 SMD 2907400 -22.8564 -5.80224 -23.9336 0 -0 16.5064 PRESSURE: 2907400 -11285.1 -111.086 -216.417 -111.086 -11871.7 546.201 -222.052 548.447 -13565.9 GPRESSURE: 2907400 717.051 -229.242 -151.615 -91.071 416.041 468.654 -118.093 481.327 -1449.97 PRESSAVG: 2907400 895.63 -58.2378 -161.568 -58.2378 430.782 239.884 -163.398 241.846 -1265.87 GPRESSAVG: 2907400 891.615 -70.3327 -154.543 -71.5188 434.031 247.656 -177.677 237.846 -1259.89 ENERGY: 2907400 6413.6843 12133.1335 5009.1893 256.8744 -113116.7458 1159.7835 1.6328 0.0000 34974.4381 -53168.0098 306.4243 -88142.4478 -52985.9958 307.8840 -12240.9150 -105.6261 455799.5613 20.1799 21.9198 SMD 2907500 -22.9172 -5.63819 -24.1608 0 -0 32.2244 PRESSURE: 2907500 -11353.1 -488.303 41.3658 -488.303 -12327.9 128.752 40.5708 122.5 -13553.4 GPRESSURE: 2907500 702.321 -347.979 50.7348 -406.787 129.266 63.7371 42.3288 23.641 -1377.41 PRESSAVG: 2907500 891.058 -150.789 -154.231 -150.789 345.945 98.9311 -154.912 99.6843 -1232.95 GPRESSAVG: 2907500 893.024 -134.459 -147.333 -152.476 352.734 103.759 -151.073 105.912 -1231.29 ENERGY: 2907500 6352.0998 12266.6903 4981.2005 249.5224 -113435.0136 1176.3818 1.3956 0.0000 35238.7572 -53168.9661 308.7401 -88407.7233 -52985.7540 308.3162 -12411.4767 -181.9420 454692.6120 1.3505 4.8225 SMD 2907600 -22.8529 -5.85607 -24.1017 0 -0 28.0466 PRESSURE: 2907600 -11317.1 -192.282 -47.5834 -192.282 -11990.2 32.6843 -70.0129 23.3079 -13400.4 GPRESSURE: 2907600 1120.98 -250.359 29.6309 -350.156 832.972 -48.3327 66.5415 121.062 -1152.3 PRESSAVG: 2907600 768.556 -104.162 -48.3145 -104.162 441.627 92.7845 -58.7957 85.1278 -1203.1 GPRESSAVG: 2907600 767.88 -111.835 -60.2114 -97.7074 433.922 78.0041 -56.5166 97.5673 -1204.33 ENERGY: 2907600 6376.1795 12221.3858 4956.7227 245.3898 -113463.2389 1347.2057 2.2014 0.0000 35166.3228 -53147.8311 308.1054 -88314.1539 -52961.2674 308.4217 -12235.9028 267.2184 455244.5184 2.3596 -0.8426 SMD 2907700 -23.0284 -5.41242 -23.9101 0 -0 14.6699 PRESSURE: 2907700 -11495.9 -450.658 -104.732 -450.658 -11847.9 -205.094 -129.982 -209.079 -13456.6 GPRESSURE: 2907700 587.403 -190.044 -124.632 -303.013 636.563 -65.0039 -49.3561 -165.722 -1126.55 PRESSAVG: 2907700 779.98 -90.6005 8.19437 -90.6005 465.545 60.4409 -12.4306 51.8751 -1208 GPRESSAVG: 2907700 781.407 -103.467 15.148 -87.0306 457.986 69.7266 -13.2224 45.4944 -1216.4 ENERGY: 2907700 6388.2752 12276.3504 5013.9700 249.4194 -113429.0519 1269.0303 1.8374 0.0000 35147.5136 -53082.6556 307.9407 -88230.1692 -52899.0918 309.0343 -12266.8037 32.4722 455061.6901 12.5089 7.6646 SMD 2907800 -22.8072 -5.80925 -23.492 0 0 -14.4518 PRESSURE: 2907800 -11342.9 -122.174 -149.943 -122.174 -12096.7 88.0949 -179.281 88.9657 -13775.9 GPRESSURE: 2907800 643.179 -63.411 -217.574 -203.66 391.498 58.8338 -269.47 24.3179 -1275.5 PRESSAVG: 2907800 802.634 -178.206 -94.0833 -178.206 398.351 55.5402 -121.415 58.0914 -1227.66 GPRESSAVG: 2907800 795.075 -177.239 -96.5796 -178.516 398.759 55.1593 -118.461 51.1782 -1218.41 ENERGY: 2907800 6317.8900 12285.6158 5005.4980 217.5052 -113411.6023 1133.8760 2.4004 0.0000 35367.2878 -53081.5291 309.8662 -88448.8169 -52897.1894 308.9579 -12405.1416 -80.2759 455286.5743 -8.8926 -8.1932 SMD 2907900 -22.9326 -5.81565 -23.4289 0 0 -18.9063 PRESSURE: 2907900 -11090.5 -135.48 -157.069 -135.48 -11607.4 132.663 -188.126 133.998 -13168.4 GPRESSURE: 2907900 959.574 13.9383 -111.13 -58.0234 696.949 74.021 -173.08 -36.0545 -1014.01 PRESSAVG: 2907900 819.923 -131.321 -49.3658 -131.321 476.736 79.4763 -77.1716 82.76 -1201.68 GPRESSAVG: 2907900 819.4 -125.943 -54.9007 -126.339 476.765 77.7083 -83.5348 78.1823 -1204.83 ENERGY: 2907900 6357.9009 12276.7517 4982.7390 234.1496 -113533.1532 1157.7302 2.4532 0.0000 35428.3350 -53093.0937 310.4010 -88521.4287 -52901.0732 309.4644 -11955.4487 214.1702 455345.5231 31.6584 30.4450 SMD 2908000 -23.2961 -6.07758 -23.6413 0 0 -4.21919 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2908000 -11443.1 -465.685 -262.406 -465.685 -11720 196.168 -293.338 202.862 -13415.2 GPRESSURE: 2908000 815.831 -312.042 -119.656 -230.907 293.655 145.764 143.987 277.507 -1205.38 PRESSAVG: 2908000 789.907 -171.375 -169.644 -171.375 474.844 51.7601 -197.45 54.7397 -1222.53 GPRESSAVG: 2908000 798.444 -174.946 -165.155 -174.364 478.328 58.5253 -182.032 62.8723 -1230.39 TIMING: 2908000 CPU: 67652.3, 0.0233675/step Wall: 67652.3, 0.0233675/step, 20.0701 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2908000 6326.0099 12303.1632 4998.5557 225.7344 -113408.8779 1137.7849 2.4539 0.0000 35331.5923 -53083.5837 309.5534 -88415.1760 -52895.8542 308.9472 -12192.7597 -31.9655 455424.3271 14.0746 15.4612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2908000 WRITING COORDINATES TO DCD FILE AT STEP 2908000 WRITING COORDINATES TO RESTART FILE AT STEP 2908000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2908000 FINISHED WRITING RESTART VELOCITIES SMD 2908100 -23.2594 -6.36484 -23.8495 0 -0 10.1809 PRESSURE: 2908100 -11203.7 -258.691 128.554 -258.691 -11332.7 205.927 109.264 212.455 -13809.3 GPRESSURE: 2908100 716.164 -15.1551 40.5671 -59.3199 385.624 5.33735 128.365 8.05805 -1715.82 PRESSAVG: 2908100 803.741 -181.63 -38.9518 -181.63 483.81 68.3921 -66.5701 76.8013 -1287.4 GPRESSAVG: 2908100 797.479 -165.178 -39.0393 -193.581 487.54 61.1829 -70.0107 72.5642 -1282.44 ENERGY: 2908100 6266.6326 12395.3781 5007.1887 243.8856 -113340.3819 1022.4711 2.2125 0.0000 35251.8674 -53150.7459 308.8549 -88402.6133 -52954.3909 309.3659 -12115.2454 -204.6785 455555.2160 0.0518 0.8598 SMD 2908200 -23.3498 -5.98924 -24.1281 0 -0 29.4659 PRESSURE: 2908200 -11014.8 -339.283 -55.9694 -339.283 -11182.8 271.043 -75.6408 280.565 -13055.9 GPRESSURE: 2908200 971.064 -260.114 -245.442 -195.679 909.769 242.024 -106.027 89.3388 -921.743 PRESSAVG: 2908200 737.893 -160.927 -47.4278 -160.927 489.263 97.6732 -68.0508 105.751 -1173.02 GPRESSAVG: 2908200 742.791 -182.16 -46.3365 -153.841 489.004 101.465 -65.8144 104.01 -1164.95 ENERGY: 2908200 6345.9956 12230.0828 5012.1381 223.6406 -113393.3221 1235.4953 3.0739 0.0000 35297.8069 -53045.0890 309.2574 -88342.8959 -52863.5152 309.3901 -11751.1764 319.6965 454710.2373 18.0440 22.2819 LDB: ============= START OF LOAD BALANCING ============== 67701.4 LDB: ============== END OF LOAD BALANCING =============== 67701.4 SMD 2908300 -23.6648 -6.04019 -24.0018 0 -0 20.6246 PRESSURE: 2908300 -12052.4 -82.8811 -317.705 -82.8811 -12625 47.2071 -329.381 53.2475 -13358.2 GPRESSURE: 2908300 362.284 93.5548 -328.44 109.851 -225.283 -30.4798 -160.332 105.388 -1562.16 PRESSAVG: 2908300 709.96 -175.632 53.0228 -175.632 379.382 161.248 36.7046 172.295 -1114.27 GPRESSAVG: 2908300 712.143 -161.025 55.9877 -176.457 382.404 154.768 15.8849 183.658 -1118.08 ENERGY: 2908300 6370.1661 12259.4894 4965.0862 245.4788 -113366.1038 1037.4895 1.5739 0.0000 35420.7372 -53066.0828 310.3345 -88486.8200 -52881.4882 309.0773 -12678.5467 -475.0518 455472.0531 -8.3078 -7.8459 LDB: ============= START OF LOAD BALANCING ============== 67703.7 LDB: TIME 67703.7 LOAD: AVG 1.54983 MAX 1.59172 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26769 LDB: TIME 67703.7 LOAD: AVG 1.54983 MAX 1.59172 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26769 LDB: ============== END OF LOAD BALANCING =============== 67703.7 SMD 2908400 -23.4248 -6.2566 -24.1329 0 -0 29.6613 PRESSURE: 2908400 -11345.8 -7.81674 -27.8648 -7.81674 -11658.5 38.0733 -36.2905 44.7667 -13163.8 GPRESSURE: 2908400 898.352 39.9094 -38.0969 101.881 822.803 90.8995 -1.98234 81.2239 -942.902 PRESSAVG: 2908400 798.256 -97.8852 -29.996 -97.8852 527.42 161.253 -38.8224 168.253 -1250.46 GPRESSAVG: 2908400 796.351 -108.918 -29.2428 -82.4178 523.135 162.015 -19.1599 161.381 -1260.78 ENERGY: 2908400 6335.4168 12280.5923 5013.6934 236.8260 -113243.9768 1128.3295 1.3938 0.0000 35213.3538 -53034.3713 308.5175 -88247.7250 -52841.6234 309.0954 -12056.0264 259.4177 455156.2076 25.0713 19.5672 SMD 2908500 -23.1628 -6.38204 -24.4558 0 -0 52.0254 PRESSURE: 2908500 -11571.6 -1.39897 -12.3512 -1.39897 -11403.2 -61.2633 -16.9038 -44.2903 -13141.5 GPRESSURE: 2908500 809.09 59.2825 -11.3596 -14.0541 1106.48 126.556 62.3724 -129.735 -1102.84 PRESSAVG: 2908500 715.011 -35.9148 26.2022 -35.9148 543.542 16.3235 21.8975 26.2788 -1342.28 GPRESSAVG: 2908500 713.198 -28.1288 32.7064 -51.0118 543.868 25.6845 20.993 18.2082 -1340.81 ENERGY: 2908500 6459.8383 12243.0957 4959.9674 272.4515 -113291.5431 1206.0727 1.2642 0.0000 35062.6922 -53086.1612 307.1975 -88148.8534 -52904.9876 308.6378 -12038.7494 270.9109 455130.2446 -27.9076 -27.9139 SMD 2908600 -23.0598 -6.28095 -24.5609 0 -0 59.2597 PRESSURE: 2908600 -11973 -117.58 -30.975 -117.58 -12270.3 70.6295 -38.322 84.4034 -14187.3 GPRESSURE: 2908600 476.165 -222.187 -1.48632 -85.4509 108.078 102.175 -92.0363 72.9148 -1998.33 PRESSAVG: 2908600 735.194 -67.1881 -27.5291 -67.1881 601.541 117.33 -37.2623 132.005 -1306.68 GPRESSAVG: 2908600 728.524 -72.9243 -34.1417 -70.0176 601.323 115.97 -48.5917 129.21 -1301.76 ENERGY: 2908600 6498.4340 12192.0416 4949.3562 235.6248 -113423.7129 1096.1438 2.7161 0.0000 35229.5372 -53219.8591 308.6593 -88449.3963 -53033.1825 308.5541 -12810.2121 -471.3633 456510.9011 10.0195 9.3635 SMD 2908700 -23.2147 -5.86293 -24.3263 0 -0 42.8877 PRESSURE: 2908700 -11276.3 -101.308 -77.9596 -101.308 -11152.7 287.479 -84.3069 294.027 -13320.9 GPRESSURE: 2908700 1271.45 -52.6065 45.9618 -51.1863 880.213 66.2572 65.4317 166.68 -1026.54 PRESSAVG: 2908700 724.828 -108.111 -45.0723 -108.111 603.162 49.2893 -50.4257 61.5197 -1309.52 GPRESSAVG: 2908700 729.841 -94.7816 -45.7554 -103.03 594.472 41.7594 -47.558 65.1732 -1300.31 ENERGY: 2908700 6379.1164 12302.7162 4979.7986 247.1349 -113525.3555 1378.0549 3.8549 0.0000 35027.5599 -53207.1197 306.8897 -88234.6796 -53020.8040 308.6889 -11916.6602 375.0409 455623.9242 6.1579 8.0012 SMD 2908800 -22.8727 -6.01256 -24.123 0 -0 28.6927 PRESSURE: 2908800 -11391.5 -292.666 -311.566 -292.666 -11256.4 123.602 -320.062 131.514 -13532.4 GPRESSURE: 2908800 805.386 -199.213 -72.9126 -175.41 490.221 -204.594 -254.253 32.4376 -1537.07 PRESSAVG: 2908800 691.382 -84.2988 -46.447 -84.2988 589.033 150.49 -53.373 155.669 -1350.22 GPRESSAVG: 2908800 698.436 -87.3275 -45.765 -82.7457 590.354 150.774 -43.7139 157.294 -1362.28 ENERGY: 2908800 6382.5601 12303.1257 4968.4604 254.0859 -113374.4773 1129.3475 5.0291 0.0000 35179.2087 -53152.6599 308.2183 -88331.8686 -52973.2126 308.2444 -12060.1069 -80.4868 455890.2036 -23.2675 -24.4959 SMD 2908900 -22.7105 -5.59523 -23.8629 0 -0 10.5569 PRESSURE: 2908900 -11367.4 -280.927 -263.692 -280.927 -11105 392.233 -266.621 394.457 -13042.7 GPRESSURE: 2908900 795.63 29.1318 -333.623 -86.8512 727.191 264.184 -230.038 364.975 -1011.58 PRESSAVG: 2908900 745.283 -67.4424 7.99814 -67.4424 569.558 130.393 -1.73372 134.153 -1220.13 GPRESSAVG: 2908900 738.947 -69.9216 4.69318 -71.182 571.268 145.976 -2.98166 137.282 -1212.65 ENERGY: 2908900 6456.4806 12182.8859 5015.5841 249.2988 -113161.2210 1111.9855 3.0127 0.0000 34981.4875 -53160.4861 306.4860 -88141.9735 -52978.4709 308.9737 -11838.3637 170.4130 455641.5810 31.5687 32.5199 SMD 2909000 -22.6356 -5.52725 -23.6964 0 0 -1.08184 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2909000 -11083.8 -351.002 -355.477 -351.002 -11667.4 27.6311 -381.059 25.1044 -13185.3 GPRESSURE: 2909000 862.163 -78.5359 -335.999 -175.649 543.033 176.289 -273.371 165.061 -1228.14 PRESSAVG: 2909000 723.604 -75.7323 -110.94 -75.7323 448.047 233.272 -122.388 234.148 -1160.31 GPRESSAVG: 2909000 720.222 -76.5921 -111.665 -64.0432 459.096 224.058 -115.425 231.564 -1156.69 TIMING: 2909000 CPU: 67675.6, 0.0233212/step Wall: 67675.6, 0.0233212/step, 20.0238 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2909000 6310.0564 12343.5499 4959.0442 241.6261 -113193.7888 1026.8789 3.5667 0.0000 35239.3457 -53069.7209 308.7452 -88309.0666 -52873.3369 308.4627 -11978.8257 59.0202 454408.1081 3.7790 7.5411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2909000 WRITING COORDINATES TO DCD FILE AT STEP 2909000 WRITING COORDINATES TO RESTART FILE AT STEP 2909000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2909000 FINISHED WRITING RESTART VELOCITIES SMD 2909100 -22.7304 -5.28041 -24.0309 0 -0 22.0867 PRESSURE: 2909100 -11681.9 -632.037 21.3573 -632.037 -11895.3 5.98059 -3.21043 4.53274 -13335.9 GPRESSURE: 2909100 633.118 -489.581 -15.7625 -329.295 288.653 112.469 38.7464 86.3026 -1563.71 PRESSAVG: 2909100 828.927 -170.849 -70.8258 -170.849 367.534 89.2595 -95.0731 88.1717 -1257.65 GPRESSAVG: 2909100 836.16 -177.589 -65.583 -177.735 367.726 81.4013 -111.882 93.2605 -1261.2 ENERGY: 2909100 6328.5644 12230.8674 5002.7792 264.6576 -112998.7869 855.1727 3.0132 0.0000 35303.4344 -53010.2980 309.3067 -88313.7324 -52822.7591 308.9151 -12304.4010 -213.9790 455082.1512 -20.3952 -19.1038 SMD 2909200 -22.7826 -5.33341 -24.0234 0 -0 21.4943 PRESSURE: 2909200 -12455 -286.798 22.294 -286.798 -12654.2 -51.0368 -0.731834 -50.7893 -13329.5 GPRESSURE: 2909200 -46.721 -143.788 -64.7808 -267.995 -145.847 -17.1086 -41.3059 -123.268 -1322.61 PRESSAVG: 2909200 794.632 -222.023 -115.45 -222.023 491.618 60.5141 -141.468 60.2084 -1194.92 GPRESSAVG: 2909200 793.026 -218.571 -122.771 -219.096 490.808 62.8794 -130.944 53.3574 -1199.12 ENERGY: 2909200 6479.9077 12237.5869 4968.3445 244.0726 -113022.6712 856.4121 3.6057 0.0000 35235.4003 -52997.3415 308.7107 -88232.7418 -52808.7712 309.5346 -12812.9343 -505.0587 455329.9728 30.4438 28.2393 SMD 2909300 -22.5743 -5.26145 -24.0187 0 -0 21.1025 PRESSURE: 2909300 -11074.1 -348.072 -190.804 -348.072 -11227.6 79.7658 -210.34 79.7007 -12798.3 GPRESSURE: 2909300 1431.05 -275.043 2.77379 -201.74 1074.57 -56.9813 -70.2679 -110.259 -450.314 PRESSAVG: 2909300 694.265 -173.815 -58.5978 -173.815 474.558 111.063 -79.0748 114.393 -1090.71 GPRESSAVG: 2909300 691.528 -172.739 -63.568 -174.55 469.119 112.345 -84.0579 115.665 -1090.01 ENERGY: 2909300 6337.0668 12175.3869 5035.7845 248.8509 -113262.7445 1275.8632 2.8036 0.0000 35245.9039 -52941.0846 308.8027 -88186.9886 -52751.5899 308.6626 -11699.9858 685.1014 454844.0062 26.0391 23.5466 SMD 2909400 -22.8975 -5.51283 -24.2589 0 -0 37.7222 PRESSURE: 2909400 -11624.3 -436.232 -336.77 -436.232 -11402.4 132.264 -351.864 136.471 -12945.1 GPRESSURE: 2909400 904.451 -354.895 -115.344 -377.259 560.775 -53.9065 -269.14 -17.0309 -894.574 PRESSAVG: 2909400 649.831 -123.317 -123.403 -123.317 382.9 -4.41392 -137.979 -1.94334 -1107.18 GPRESSAVG: 2909400 644.953 -117.171 -111.6 -122.445 380.409 -0.730868 -125.027 -7.03845 -1106.38 ENERGY: 2909400 6385.8639 12341.6986 5026.7662 259.7108 -113303.4674 1223.7771 1.5786 0.0000 35198.3222 -52865.7500 308.3858 -88064.0722 -52678.7454 309.0356 -11990.5670 190.2170 456042.7424 -24.8177 -27.0059 SMD 2909500 -23.171 -5.58315 -24.1241 0 -0 28.2835 PRESSURE: 2909500 -11815.5 -145.099 66.2136 -145.099 -11461.6 192.354 56.0864 199.357 -13370.1 GPRESSURE: 2909500 468.566 -131.967 180.054 -42.1574 426.736 110.68 -90.0475 127.893 -1583.28 PRESSAVG: 2909500 702.443 -106.06 -69.2692 -106.06 481.277 10.9406 -79.4995 15.5941 -1219.33 GPRESSAVG: 2909500 709.435 -113.251 -68.3507 -118.103 479.185 8.80327 -88.6259 30.1327 -1217.16 ENERGY: 2909500 6380.4464 12302.8424 5029.1541 241.7886 -113128.4259 1170.7232 2.1479 0.0000 35173.9867 -52827.3366 308.1726 -88001.3234 -52639.5867 309.1442 -12215.7551 -229.3268 455427.4261 -11.8700 -9.5148 SMD 2909600 -22.895 -5.54936 -24.0013 0 -0 19.6825 PRESSURE: 2909600 -11360.9 -609.303 194.765 -609.303 -11358.4 371.783 177.951 387.556 -13119.6 GPRESSURE: 2909600 834.93 -380.539 147.273 -494.013 594.415 428.832 -50.3176 292.693 -1248.74 PRESSAVG: 2909600 736.872 -128.022 16.4653 -128.022 400.597 96.253 0.142231 107.761 -1130.09 GPRESSAVG: 2909600 738.834 -124.445 19.7156 -128.901 407.383 102.471 -1.02632 98.8547 -1128.98 ENERGY: 2909600 6238.1105 12319.1996 5031.8508 247.9781 -112988.5708 1045.6691 4.2788 0.0000 35239.3349 -52862.1489 308.7451 -88101.4839 -52670.5486 309.0266 -11946.2978 60.2004 455643.7520 2.4589 5.7452 SMD 2909700 -22.7543 -5.67204 -24.2641 0 -0 37.8765 PRESSURE: 2909700 -11652.8 -114.577 -99.9285 -114.577 -11544 154.751 -100.736 164.157 -13605.5 GPRESSURE: 2909700 703.938 -105.166 -46.1633 -129.27 406.697 135.167 -139.07 218.051 -1608.13 PRESSAVG: 2909700 741.946 -144.058 41.5781 -144.058 393.405 76.5138 39.0646 87.5186 -1222.58 GPRESSAVG: 2909700 742.219 -135.111 37.3931 -140.247 393.472 70.8068 38.141 89.8609 -1224.53 ENERGY: 2909700 6420.9670 12359.6575 5021.5916 252.6010 -113111.3973 1138.5381 3.4027 0.0000 35054.6000 -52860.0395 307.1266 -87914.6394 -52675.8215 309.5599 -12267.4322 -165.8317 455581.6963 -29.0767 -29.6135 SMD 2909800 -22.962 -5.77739 -24.2212 0 -0 34.8219 PRESSURE: 2909800 -11936.6 -463.359 -260.036 -463.359 -11348.6 -213.097 -271.499 -204.24 -13071.9 GPRESSURE: 2909800 705.834 -381.657 -323.792 -424.981 745.219 -84.7394 -216.526 39.6353 -1013.65 PRESSAVG: 2909800 712.373 -132.213 26.0089 -132.213 469.546 11.9211 19.5643 20.969 -1202.41 GPRESSAVG: 2909800 704.401 -133.928 21.1211 -134.621 466.55 6.36829 10.3598 24.7107 -1200.48 ENERGY: 2909800 6364.9830 12236.7845 4955.8141 254.1767 -113492.4054 1285.7404 2.3442 0.0000 35516.2743 -52876.2881 311.1715 -88392.5625 -52688.9344 309.3984 -12119.0169 145.8020 456057.4737 -6.8295 -9.8414 SMD 2909900 -22.9779 -5.88365 -24.2955 0 -0 39.9152 PRESSURE: 2909900 -12092.1 49.0499 182.35 49.0499 -12242.2 -98.7024 181.952 -103.543 -13953 GPRESSURE: 2909900 283.387 104.465 69.0275 150.519 46.6193 -128.931 1.10426 135.873 -1670.04 PRESSAVG: 2909900 552.806 -110.704 112.581 -110.704 436.391 81.2335 107.958 81.0273 -1029.32 GPRESSAVG: 2909900 558.065 -125.091 118.083 -116.168 443.159 82.6446 106.422 75.0799 -1041.43 ENERGY: 2909900 6489.0956 12151.8727 5038.2583 250.4702 -113232.3925 1071.8788 2.3953 0.0000 35320.4222 -52907.9994 309.4556 -88228.4216 -52722.7757 309.3730 -12762.4356 -446.6781 457324.6806 -13.3732 -13.4004 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2910000 -23.18 -5.96419 -24.1525 0 -0 29.9111 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2910000 -11927.4 -137.922 -230.028 -137.922 -12213.8 -79.0506 -247.598 -96.9587 -13618 GPRESSURE: 2910000 594.469 -136.84 -215.339 -33.8861 259.886 -177.218 -221.615 -138.586 -1206.55 PRESSAVG: 2910000 598.039 -128.2 23.734 -128.2 573.745 11.325 14.5062 -0.787812 -1056.74 GPRESSAVG: 2910000 594.095 -136.949 21.353 -105.317 570.411 12.9817 26.9549 4.87522 -1052.34 TIMING: 2910000 CPU: 67699, 0.0233355/step Wall: 67699, 0.0233355/step, 20.0297 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910000 6501.7086 12243.7532 5032.6313 252.9694 -113648.4334 1399.0463 2.2960 0.0000 35215.1845 -53000.8439 308.5335 -88216.0284 -52819.4158 309.6387 -12586.4145 -117.3997 456452.1558 38.3466 37.3881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2910000 WRITING COORDINATES TO DCD FILE AT STEP 2910000 WRITING COORDINATES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART VELOCITIES SMD 2910100 -23.3026 -5.5555 -24.3767 0 -0 45.4214 PRESSURE: 2910100 -11197.5 -374.448 -19.2498 -374.448 -11625.5 322.417 -24.7658 314.719 -13103.2 GPRESSURE: 2910100 832.826 -92.8933 29.8923 -292.136 501.052 215.445 268.999 131.398 -1101.8 PRESSAVG: 2910100 661.372 -72.3907 26.4028 -72.3907 484.063 152.946 15.471 139.907 -1129.4 GPRESSAVG: 2910100 659.056 -60.2421 30.8298 -88.0843 474.845 147.285 8.34871 138.237 -1123.93 ENERGY: 2910100 6384.4642 12208.8554 4975.7783 244.9748 -113293.5287 1079.3247 2.2274 0.0000 35426.5317 -52971.3723 310.3852 -88397.9039 -52784.5567 310.3449 -11975.4095 77.3595 456864.2794 5.3437 3.3231 SMD 2910200 -22.9182 -5.54719 -24.1982 0 -0 32.947 PRESSURE: 2910200 -11703.6 -328.348 -462.814 -328.348 -11979.5 135.137 -468.968 129.51 -12904.6 GPRESSURE: 2910200 451.177 -336.434 -310.241 -61.7359 123.896 121.299 -247.822 214.087 -1205.3 PRESSAVG: 2910200 593.423 -49.0088 45.9961 -49.0088 388.914 123.007 38.013 118.147 -1097.02 GPRESSAVG: 2910200 602.35 -49.5575 41.4096 -43.6571 385.277 129.468 42.7911 113.575 -1096.97 ENERGY: 2910200 6429.7696 12249.3143 4996.4397 261.1993 -113123.1919 1051.8577 2.5719 0.0000 35213.5058 -52918.5336 308.5188 -88132.0394 -52733.2320 309.6522 -12195.9277 -210.0744 455784.6927 -38.2262 -36.4468 SMD 2910300 -22.9054 -5.5412 -23.9273 0 -0 14.0575 PRESSURE: 2910300 -11600.1 183.71 118.887 183.71 -12027.2 -215.496 113.136 -226.062 -12875.3 GPRESSURE: 2910300 678.749 -80.8215 233.612 99.0221 237.204 -180.306 114.606 -93.7165 -1029.85 PRESSAVG: 2910300 690.711 -28.6443 -32.9333 -28.6443 507.827 -39.0327 -41.2995 -50.327 -1175.55 GPRESSAVG: 2910300 691.373 -36.4852 -32.9562 -35.4032 523.027 -38.3057 -40.8181 -40.2499 -1175.37 ENERGY: 2910300 6396.7697 12253.5839 5042.5346 257.9803 -113365.9583 1233.8904 2.4271 0.0000 35180.4899 -52998.2824 308.2296 -88178.7722 -52816.7728 310.1434 -12167.5493 -37.9654 455125.4619 7.6617 13.0086 SMD 2910400 -22.8603 -5.44417 -23.8401 0 -0 7.92891 PRESSURE: 2910400 -11665.7 283.566 -29.2585 283.566 -12030.4 230.656 -36.1253 231.73 -13048.1 GPRESSURE: 2910400 974.431 267.195 -101.237 197.962 435.314 83.876 8.3024 220.49 -966.167 PRESSAVG: 2910400 687.401 66.0573 -42.7053 66.0573 409.599 176.463 -50.9094 173.301 -1060.12 GPRESSAVG: 2910400 682.897 74.3166 -56.6451 71.8356 409.138 169.779 -51.8785 156.961 -1067.37 ENERGY: 2910400 6344.7385 12222.7261 5117.2494 232.7980 -113679.3918 1380.2053 1.5002 0.0000 35349.3554 -53030.8190 309.7091 -88380.1744 -52836.9999 310.0763 -12248.0677 147.8593 454100.3989 12.2924 8.2209 SMD 2910500 -22.9999 -5.82306 -24.3387 0 -0 42.5007 PRESSURE: 2910500 -11277 -178.615 -36.328 -178.615 -11923.7 179.707 -27.9822 175.903 -13419.2 GPRESSURE: 2910500 946.292 -148.212 138.893 -73.9952 372.511 120.183 -130.469 265.905 -1235.95 PRESSAVG: 2910500 728.722 69.3214 -23.52 69.3214 443.951 277.015 -20.41 275.403 -1198.9 GPRESSAVG: 2910500 726.05 70.0438 -15.6086 70.8151 439.301 280.335 -23.0874 272.976 -1184.27 ENERGY: 2910500 6445.2230 12255.1446 5030.7497 236.8052 -113628.4657 1248.4193 1.9515 0.0000 35297.1303 -53113.0421 309.2515 -88410.1724 -52921.6837 309.2688 -12206.6449 27.6187 455284.7922 -8.7410 -6.3077 SMD 2910600 -22.944 -5.98973 -24.8906 0 -0 80.7741 PRESSURE: 2910600 -12089 16.6682 415.63 16.6682 -12103 191.847 425.044 188.437 -13516.6 GPRESSURE: 2910600 588.381 136.142 177.823 46.9207 2.50184 -181.577 251.3 40.9886 -1300.46 PRESSAVG: 2910600 753.533 24.8433 -16.7888 24.8433 469.309 45.0173 -9.32339 40.8498 -1216.93 GPRESSAVG: 2910600 754.268 25.4985 -19.3897 20.7634 472.893 48.387 -13.7243 53.4364 -1222.42 ENERGY: 2910600 6448.0111 12202.4839 5018.3449 248.7840 -113501.1684 1301.0415 1.7306 0.0000 35193.2688 -53087.5036 308.3415 -88280.7724 -52906.7083 309.8107 -12569.5237 -236.5271 455466.6339 1.9720 1.5816 SMD 2910700 -22.7552 -6.02206 -24.7462 0 -0 70.6725 PRESSURE: 2910700 -11939 -3.07896 -292.225 -3.07896 -11820.3 160.024 -285.499 157.268 -13744.4 GPRESSURE: 2910700 529.718 4.43828 -153.972 202.006 284.237 16.1288 -139.604 40.6094 -1442.88 PRESSAVG: 2910700 672.55 10.0067 -109.183 10.0067 505.401 89.7243 -100.184 84.9317 -1160.81 GPRESSAVG: 2910700 674.281 4.43959 -91.1888 14.5387 504.057 86.9192 -96.2092 80.9598 -1162.76 ENERGY: 2910700 6459.4606 12268.9644 5026.5301 254.7321 -113562.6407 1327.5748 1.1253 0.0000 35198.6985 -53025.5549 308.3891 -88224.2534 -52839.8011 309.4601 -12501.2322 -209.6408 455962.6323 5.7129 5.1941 SMD 2910800 -22.9598 -5.78638 -24.4156 0 -0 47.6319 PRESSURE: 2910800 -11604.7 389.094 59.618 389.094 -11248.7 114.036 51.6363 96.0665 -12883.4 GPRESSURE: 2910800 643.404 133.002 166.1 246.868 754.797 48.4562 64.4154 -10.2481 -748.304 PRESSAVG: 2910800 687.391 -27.1053 -63.4004 -27.1053 581.429 100.533 -66.23 91.6882 -1250.92 GPRESSAVG: 2910800 681.085 -29.433 -69.8253 -25.6059 574.206 108.58 -62.5737 86.9103 -1240.07 ENERGY: 2910800 6430.6508 12388.4090 5066.9997 226.8423 -113545.5213 1231.6072 2.3306 0.0000 35134.9128 -53063.7688 307.8303 -88198.6817 -52879.4964 309.6020 -11912.2777 216.6324 456318.0668 5.9652 5.0745 SMD 2910900 -23.0341 -5.67402 -24.5819 0 -0 59.1209 PRESSURE: 2910900 -11512.4 389.26 56.5572 389.26 -11226 144.755 47.9346 138.801 -13106 GPRESSURE: 2910900 685.216 207.222 72.5909 148.319 758.836 -21.0388 -161.27 149.663 -1225.41 PRESSAVG: 2910900 561.072 41.843 -63.4069 41.843 551.819 -12.5648 -71.0144 -24.631 -1177.77 GPRESSAVG: 2910900 564.068 56.0531 -72.2531 34.8722 559.765 -20.8054 -73.1224 -6.13908 -1182.68 ENERGY: 2910900 6480.5252 12266.6096 4985.2123 231.7446 -113714.4477 1339.9362 1.1620 0.0000 35476.9030 -52932.3547 310.8266 -88409.2577 -52743.8982 309.9357 -11948.1760 72.8813 456039.8997 -21.6268 -19.6154 SMD 2911000 -22.8601 -5.94298 -24.0776 0 -0 24.0086 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2911000 -11077.9 160.485 -174.869 160.485 -11340.5 35.9065 -188.345 33.6325 -12604.9 GPRESSURE: 2911000 1250.17 -104.51 -159.157 38.6266 882.173 36.8133 -133.629 109.131 -656.637 PRESSAVG: 2911000 611.033 1.09512 -4.26155 1.09512 466.647 145.045 -13.9853 139.862 -1022.51 GPRESSAVG: 2911000 618.709 -1.51812 1.09842 2.14579 469.46 158.326 -13.4135 122.507 -1023.28 TIMING: 2911000 CPU: 67722.3, 0.0233642/step Wall: 67722.3, 0.0233642/step, 20.0478 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2911000 6420.3554 12297.0634 5026.0608 251.4333 -113412.8387 1327.3752 0.5938 0.0000 35217.0700 -52872.8868 308.5501 -88089.9568 -52683.5059 309.9668 -11674.4218 491.9027 456229.7027 18.3912 21.6313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2911000 WRITING COORDINATES TO DCD FILE AT STEP 2911000 WRITING COORDINATES TO RESTART FILE AT STEP 2911000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2911000 FINISHED WRITING RESTART VELOCITIES SMD 2911100 -23.075 -5.5832 -24.1068 0 -0 25.9741 PRESSURE: 2911100 -11803.8 395.647 319.976 395.647 -12181.4 574.882 332.253 569.363 -13710.3 GPRESSURE: 2911100 493.392 336.156 121.196 128.054 173.302 448.211 146.733 417.643 -1416.58 PRESSAVG: 2911100 733.434 -98.0007 -27.3694 -98.0007 410.938 70.1443 -29.9885 65.3226 -1095.82 GPRESSAVG: 2911100 727.369 -101.101 -24.0903 -97.6855 407.433 60.9904 -26.5985 71.5379 -1096.26 ENERGY: 2911100 6515.3541 12262.1138 4981.1849 241.0383 -113060.9309 1017.9480 1.1413 0.0000 35233.4553 -52808.6951 308.6936 -88042.1505 -52624.3458 309.4502 -12565.1454 -249.9629 456309.4874 16.1827 12.8488 SMD 2911200 -23.0597 -5.81102 -24.1893 0 -0 31.6352 PRESSURE: 2911200 -11348.4 144.182 -14.3945 144.182 -11397.1 131.173 -12.2043 124.759 -13135.2 GPRESSURE: 2911200 866.721 122.275 -109.68 22.0075 754.853 88.6529 144.379 252.66 -1008.6 PRESSAVG: 2911200 613.544 5.84331 39.6454 5.84331 484.83 56.6841 47.9409 48.926 -1121.72 GPRESSAVG: 2911200 620.692 1.24484 30.389 11.9087 481.064 51.8054 44.2268 49.4737 -1126.3 ENERGY: 2911200 6423.4666 12310.7767 5066.2014 243.5853 -113696.0536 1435.3524 1.4435 0.0000 35333.1657 -52882.0621 309.5672 -88215.2278 -52698.6006 309.9292 -11960.2186 204.3239 454127.8234 -7.7812 -8.1814 SMD 2911300 -22.8167 -5.95114 -24.2241 0 -0 33.9845 PRESSURE: 2911300 -11489.6 -182.747 -8.27667 -182.747 -11397.8 40.0093 -10.8428 34.9406 -13510.4 GPRESSURE: 2911300 848.45 -105.811 -37.7752 -140.858 712.043 8.24427 227.613 267.574 -1209.02 PRESSAVG: 2911300 605.683 -31.6059 -38.7664 -31.6059 616.652 -16.1237 -36.9043 -22.1981 -1174.69 GPRESSAVG: 2911300 606.895 -27.0796 -30.7645 -39.403 617.841 -18.9343 -34.3981 -24.3426 -1176.1 ENERGY: 2911300 6353.3617 12376.8997 5066.6108 247.9175 -113371.2484 1064.3561 1.5023 0.0000 35195.0221 -53065.5782 308.3569 -88260.6003 -52874.7797 309.6051 -12132.6414 117.1583 455628.5467 15.8821 16.2126 SMD 2911400 -23.1415 -5.73382 -23.7296 0 0 -0.444126 PRESSURE: 2911400 -12569.6 -64.6775 26.1224 -64.6775 -12206.6 210.258 17.1054 216.184 -13695.9 GPRESSURE: 2911400 -138.608 28.7555 -35.0804 78.0571 101.269 271.08 98.5691 157.093 -1794.23 PRESSAVG: 2911400 556.627 5.54893 28.7281 5.54893 505.119 145.986 20.2245 145.287 -1046.06 GPRESSAVG: 2911400 557.777 2.85246 31.0172 14.2506 496.519 155.2 16.8392 136.968 -1045.6 ENERGY: 2911400 6521.2676 12192.3352 5023.6567 266.6917 -113260.6518 965.6980 1.9926 0.0000 35228.0601 -53060.9500 308.6464 -88289.0101 -52878.1506 309.2230 -12824.0298 -610.5240 456685.0616 5.2295 2.8978 SMD 2911500 -23.0353 -5.85088 -23.5985 0 0 -9.62188 PRESSURE: 2911500 -11690.5 -90.9545 -348.866 -90.9545 -11433.1 111.793 -357.216 114.708 -13061.5 GPRESSURE: 2911500 616.688 -71.7727 -266.564 -94.5278 623.369 57.7038 -123.421 -18.0353 -1247.71 PRESSAVG: 2911500 575.507 37.9706 -5.85719 37.9706 575.197 12.7979 -15.1475 19.8095 -1109.55 GPRESSAVG: 2911500 572.981 43.874 -1.01052 27.2935 579.445 9.96969 -14.9869 32.5423 -1102.85 ENERGY: 2911500 6481.3451 12340.9394 4987.1886 256.1654 -113501.6240 1164.8756 2.0396 0.0000 35168.5747 -53100.4955 308.1252 -88269.0703 -52917.0418 309.2072 -12061.7109 -2.5516 455481.3216 13.7173 16.5250 SMD 2911600 -23.2608 -5.54479 -24.0501 0 -0 21.6833 PRESSURE: 2911600 -11882.3 -130.065 44.6404 -130.065 -11403.7 92.1943 32.7018 108.281 -12642.3 GPRESSURE: 2911600 669.184 25.1045 29.8423 -117.156 859.398 -64.0648 22.8484 -158.345 -824.573 PRESSAVG: 2911600 584.672 -5.29547 -25.4441 -5.29547 510.605 2.29788 -34.7244 13.4378 -1105.78 GPRESSAVG: 2911600 591.337 -6.1222 -35.4531 7.84951 510.025 2.8573 -28.4635 5.48398 -1107.64 ENERGY: 2911600 6335.0224 12226.5592 5016.7249 255.2064 -113556.4483 1280.1212 2.1594 0.0000 35330.6592 -53109.9957 309.5453 -88440.6549 -52916.7769 308.5911 -11976.1153 234.6699 454823.5153 -3.4999 -2.0922 SMD 2911700 -23.5321 -5.91277 -24.4694 0 -0 50.7501 PRESSURE: 2911700 -11592.4 7.98919 459.425 7.98919 -11615.1 46.0317 445.905 59.4763 -13141.4 GPRESSURE: 2911700 916.363 -41.0956 282.633 -269.274 663.758 8.51206 298.619 -51.8055 -820.545 PRESSAVG: 2911700 577.977 44.1938 -3.41045 44.1938 536.66 28.578 -13.0595 45.3 -1117.56 GPRESSAVG: 2911700 562.957 46.2165 7.87901 29.8699 536.353 21.4605 -40.3268 57.2119 -1111 ENERGY: 2911700 6432.2562 12397.5575 5039.2961 243.4764 -113645.9965 1323.8307 2.1365 0.0000 35122.8884 -53084.5547 307.7249 -88207.4430 -52896.2808 308.3949 -12116.2925 253.1921 454494.9073 -0.9736 -3.8964 SMD 2911800 -23.1526 -5.72875 -24.4129 0 -0 46.7541 PRESSURE: 2911800 -12638.6 67.0351 -376.844 67.0351 -11450.1 241.001 -403.699 251.9 -13940.2 GPRESSURE: 2911800 196.402 178.08 -380.624 240.793 423.178 7.80859 -64.4563 143.772 -1538.41 PRESSAVG: 2911800 620.371 78.2556 15.012 78.2556 608.483 -22.3022 -3.99922 -9.73447 -1183.35 GPRESSAVG: 2911800 631.956 70.1799 -0.658724 80.7896 598.078 -7.04447 8.16714 -16.2093 -1181.02 ENERGY: 2911800 6438.8663 12280.4417 5002.5638 251.0495 -113442.6660 1098.9263 2.5870 0.0000 35308.5437 -53059.6879 309.3515 -88368.2315 -52871.8878 309.5088 -12676.2968 -306.2748 454196.0251 15.1679 16.3384 SMD 2911900 -23.0913 -6.07028 -24.0598 0 -0 22.1474 PRESSURE: 2911900 -11940.6 -101.253 -38.0033 -101.253 -12074.5 180.059 -49.6041 186.749 -13661.2 GPRESSURE: 2911900 444.864 61.2553 -78.6531 3.21243 -149.705 83.8051 6.00439 -50.1465 -1500.85 PRESSAVG: 2911900 548.87 -93.7507 -23.2816 -93.7507 635.62 -38.5013 -45.0877 -30.0052 -1245.58 GPRESSAVG: 2911900 545.099 -96.2226 -17.7176 -82.5462 647.182 -51.8719 -32.0217 -29.7728 -1259.04 ENERGY: 2911900 6446.7195 12327.8734 5009.7158 235.9672 -113182.5619 799.9587 1.4729 0.0000 35249.6788 -53111.1756 308.8358 -88360.8544 -52923.5856 309.4085 -12558.7750 -401.8955 455987.4345 -20.3620 -22.2542 SMD 2912000 -23.2041 -6.30911 -24.3397 0 -0 41.5273 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2912000 -11606.5 -149.837 21.5456 -149.837 -11203.1 -202.341 8.81936 -191.326 -12888.7 GPRESSURE: 2912000 1014.26 -110.641 -24.8633 -18.4718 972.557 -227.39 -151.398 -177.007 -678.13 PRESSAVG: 2912000 597.532 6.41446 43.7756 6.41446 527.655 -33.6615 34.7543 -25.6721 -1186.92 GPRESSAVG: 2912000 589.963 13.5127 38.5485 -4.66486 535.737 -27.8511 35.3127 -35.996 -1173.81 TIMING: 2912000 CPU: 67745.7, 0.0233941/step Wall: 67745.7, 0.0233941/step, 20.067 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2912000 6460.7481 12256.5014 4950.9232 247.8554 -113494.9118 1230.5546 3.4559 0.0000 35317.6251 -53027.2480 309.4311 -88344.8731 -52843.6328 309.4835 -11899.4226 436.2298 453752.4213 -20.5774 -16.0381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2912000 WRITING COORDINATES TO DCD FILE AT STEP 2912000 WRITING COORDINATES TO RESTART FILE AT STEP 2912000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2912000 FINISHED WRITING RESTART VELOCITIES SMD 2912100 -23.7517 -6.19932 -24.6724 0 -0 64.5719 PRESSURE: 2912100 -11856.3 18.4819 -82.506 18.4819 -11869.5 -109.121 -96.7002 -104.631 -13829 GPRESSURE: 2912100 421.357 -51.3752 32.3125 38.661 395.274 59.1741 -224.549 153.276 -1822.32 PRESSAVG: 2912100 568.469 60.1145 -137.233 60.1145 600.32 -33.2023 -154.225 -25.1823 -1136.1 GPRESSAVG: 2912100 571.895 55.5251 -127.626 64.8671 606.252 -29.111 -166.329 -20.4231 -1153.09 ENERGY: 2912100 6449.4012 12234.5680 5024.5995 238.5816 -113315.1039 1046.8954 1.6419 0.0000 35347.7118 -52971.7044 309.6947 -88319.4162 -52783.8188 309.9843 -12518.2870 -335.2296 454540.6798 10.8971 8.3524 SMD 2912200 -23.6135 -5.8178 -24.1607 0 -0 28.9513 PRESSURE: 2912200 -11513.4 -495.418 422.08 -495.418 -11729.8 -195.014 412.007 -192.972 -13585 GPRESSURE: 2912200 822.481 -332.414 223.78 -116.142 739.733 80.9351 252.256 -105.436 -1364.69 PRESSAVG: 2912200 631.049 -11.1182 -31.0853 -11.1182 563.792 -90.9378 -39.8885 -87.9074 -1272.33 GPRESSAVG: 2912200 636.939 -12.7365 -34.9992 -10.4532 553.701 -91.8104 -30.326 -87.6295 -1263.41 ENERGY: 2912200 6472.3704 12220.7058 5006.5492 227.8077 -113430.3819 924.4163 2.0593 0.0000 35502.2322 -53074.2409 311.0485 -88576.4731 -52882.7169 309.6716 -12276.0789 65.8419 454314.8780 -25.8295 -24.2575 LDB: ============= START OF LOAD BALANCING ============== 67794.8 LDB: ============== END OF LOAD BALANCING =============== 67794.8 SMD 2912300 -23.0974 -5.6189 -23.8551 0 -0 7.64681 PRESSURE: 2912300 -11780.4 33.8956 72.615 33.8956 -11878.1 -200.215 59.2521 -195.924 -13723.9 GPRESSURE: 2912300 494.044 0.815364 -3.50738 98.093 738.704 60.4172 25.1791 -28.1252 -1188 PRESSAVG: 2912300 578.486 -66.3125 51.4279 -66.3125 600.49 -43.1406 41.2092 -33.9603 -1112.84 GPRESSAVG: 2912300 569.694 -59.7894 45.8581 -77.3074 601.43 -55.9813 39.2632 -20.4968 -1115.16 ENERGY: 2912300 6423.5001 12180.4782 4959.3334 261.7550 -113308.2526 1057.4666 2.7204 0.0000 35337.3622 -53085.6367 309.6040 -88422.9989 -52893.0011 309.6191 -12460.8148 14.9172 454373.5633 22.0462 18.6544 LDB: ============= START OF LOAD BALANCING ============== 67797.1 LDB: TIME 67797.1 LOAD: AVG 1.54329 MAX 1.57984 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26005 LDB: TIME 67797.1 LOAD: AVG 1.54329 MAX 1.57984 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26005 LDB: ============== END OF LOAD BALANCING =============== 67797.1 SMD 2912400 -22.3277 -5.58246 -23.6512 0 0 -6.58422 PRESSURE: 2912400 -11254.4 -38.13 -199.875 -38.13 -11948.7 -321.553 -201.46 -315.347 -14145.6 GPRESSURE: 2912400 808.007 -187.336 -266.815 -216.898 603.047 -45.086 -221.069 -197.554 -1841.4 PRESSAVG: 2912400 684.203 50.5778 -71.3012 50.5778 644.439 -63.3249 -76.9236 -59.315 -1286.13 GPRESSAVG: 2912400 681.818 50.2883 -66.4161 52.149 648.042 -65.8854 -73.6236 -69.8518 -1287.33 ENERGY: 2912400 6444.8362 12226.9286 5007.4863 232.2069 -113259.9819 1100.4867 1.9874 0.0000 35177.3605 -53068.6892 308.2022 -88246.0498 -52883.2897 308.8216 -12449.5383 -143.4488 454793.5197 14.1718 14.1770 SMD 2912500 -22.9084 -5.85984 -23.9921 0 -0 17.0324 PRESSURE: 2912500 -11478.1 -67.8661 -212.095 -67.8661 -11128.4 174.448 -227.021 171.612 -13166.6 GPRESSURE: 2912500 857.326 -412.898 -179.842 -316.719 1140.84 169.473 -263.634 130.925 -1007.41 PRESSAVG: 2912500 708.762 -53.4084 -93.9887 -53.4084 552.949 86.4089 -99.6736 86.7325 -1179.69 GPRESSAVG: 2912500 716.995 -48.3 -97.583 -55.0274 547.173 100.1 -105.653 76.2174 -1179.23 ENERGY: 2912500 6379.4240 12319.2203 5016.1531 248.7736 -113495.2412 1147.8462 1.9357 0.0000 35254.2533 -53127.6350 308.8758 -88381.8883 -52945.2037 310.1967 -11924.4022 330.2536 453744.7363 27.3410 28.3113 SMD 2912600 -23.5754 -5.90509 -24.1133 0 -0 25.3827 PRESSURE: 2912600 -11280.3 -61.4575 -88.0291 -61.4575 -11122.1 -68.5489 -102.566 -74.8674 -13427.4 GPRESSURE: 2912600 1069.13 -47.6001 136.488 -170.443 1122.14 -34.4693 14.9108 -60.0081 -1423.6 PRESSAVG: 2912600 699.634 55.2957 -82.515 55.2957 682.174 47.9776 -97.139 39.6361 -1372.54 GPRESSAVG: 2912600 697.492 44.7743 -74.9861 65.2628 688.46 44.987 -113.955 43.4097 -1366.44 ENERGY: 2912600 6413.8896 12171.3647 5026.5220 261.4328 -113644.6416 1277.7807 1.8014 0.0000 35366.7716 -53125.0786 309.8617 -88491.8503 -52944.4303 309.7648 -11943.2660 255.8919 454029.9304 3.0896 6.5048 SMD 2912700 -23.173 -6.14994 -23.9979 0 -0 17.2928 PRESSURE: 2912700 -11943.3 310.736 -80.7969 310.736 -11916.8 87.4595 -92.1067 74.4698 -13412.1 GPRESSURE: 2912700 315.482 155.429 -132.156 190.751 261.672 56.5005 67.2696 69.7658 -1741.72 PRESSAVG: 2912700 723.202 -96.3125 -59.5701 -96.3125 665.346 142.262 -72.9679 134.125 -1311.17 GPRESSAVG: 2912700 717.709 -98.2807 -70.0964 -92.4354 662.51 135.651 -42.7828 135.523 -1315.77 ENERGY: 2912700 6522.3898 12273.3414 5015.8737 259.1313 -113518.0890 1188.1070 2.2505 0.0000 35138.0434 -53118.9520 307.8577 -88256.9955 -52937.7090 310.1433 -12424.0675 -388.1874 454260.4988 25.7936 21.4820 SMD 2912800 -23.0908 -5.90797 -24.3622 0 -0 42.5329 PRESSURE: 2912800 -11514.3 25.2252 -95.3349 25.2252 -12078.5 189.088 -114.509 185.685 -13383.5 GPRESSURE: 2912800 940.968 -55.13 -42.503 7.73721 359.126 119.037 -194.531 155.435 -1054.8 PRESSAVG: 2912800 745.231 -130.015 -39.4394 -130.015 530.341 123.206 -54.1946 113.205 -1209.48 GPRESSAVG: 2912800 745.343 -126.877 -39.8954 -138.051 535.003 123.34 -54.5113 122.178 -1208.81 ENERGY: 2912800 6351.9939 12192.9507 4998.8420 266.5852 -113617.9739 1277.6223 3.4187 0.0000 35337.0353 -53189.5259 309.6011 -88526.5612 -53002.9777 309.1647 -12325.4444 81.7632 454807.3690 22.0301 23.8451 SMD 2912900 -23.1135 -6.16334 -24.6767 0 -0 64.32 PRESSURE: 2912900 -11374.9 -237.852 -210.396 -237.852 -11589.7 101.694 -228.637 97.9461 -12975.8 GPRESSURE: 2912900 854.903 -111.971 28.5472 -116.858 598.53 70.7575 -90.6563 -30.0811 -938.166 PRESSAVG: 2912900 830.526 -161.629 -55.3348 -161.629 498.242 29.2067 -76.7424 26.4279 -1327.48 GPRESSAVG: 2912900 828.11 -157.859 -60.1556 -148.377 495.385 30.044 -87.2291 23.0121 -1320.82 ENERGY: 2912900 6377.2700 12353.0934 4954.2529 243.2874 -113712.2603 1365.5321 2.4241 0.0000 35294.9789 -53121.4216 309.2327 -88416.4005 -52941.3639 309.7153 -11980.1377 171.7556 454777.0000 0.4295 0.8930 SMD 2913000 -22.7542 -6.3675 -24.906 0 -0 80.1778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2913000 -11350.2 -69.3377 -289.112 -69.3377 -11522 99.3694 -308.08 89.3217 -13697.9 GPRESSURE: 2913000 768.149 25.5912 -189.375 112.575 688.665 -65.0643 -274.808 80.7952 -1535.64 PRESSAVG: 2913000 803.23 -87.8883 -61.1969 -87.8883 522.756 44.0372 -80.3669 39.0437 -1261.69 GPRESSAVG: 2913000 801.288 -94.1749 -48.795 -88.5249 526.074 46.6139 -79.2891 41.58 -1270.28 TIMING: 2913000 CPU: 67769, 0.0233104/step Wall: 67769, 0.0233104/step, 19.9887 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2913000 6452.8621 12289.4650 5015.2085 249.6242 -113492.0397 1099.0750 3.7682 0.0000 35360.6400 -53021.3967 309.8079 -88382.0368 -52838.9793 310.8102 -12190.0252 -26.2753 454966.5802 21.4324 19.0282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2913000 WRITING COORDINATES TO DCD FILE AT STEP 2913000 WRITING COORDINATES TO RESTART FILE AT STEP 2913000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2913000 FINISHED WRITING RESTART VELOCITIES SMD 2913100 -22.8176 -6.32662 -25.0105 0 -0 87.3709 PRESSURE: 2913100 -11962 -157.7 202.297 -157.7 -11378.5 -264.245 184.52 -263.383 -13810 GPRESSURE: 2913100 573.016 -131.41 155.541 5.36917 800.068 -386.882 244.836 -171.467 -1300.67 PRESSAVG: 2913100 771.831 -148.858 -15.3896 -148.858 532.363 -50.8119 -33.2527 -53.6584 -1317.34 GPRESSAVG: 2913100 779.851 -144.461 -24.0181 -151.952 534.043 -50.7051 -27.9104 -48.0928 -1319.67 ENERGY: 2913100 6478.4145 12377.7498 4993.5767 261.0153 -113686.4514 1183.5970 3.1069 0.0000 35357.3589 -53031.6322 309.7792 -88388.9911 -52844.7286 311.0922 -12383.5266 24.1394 453830.7233 -4.3832 -1.9249 SMD 2913200 -22.7691 -6.3465 -24.4415 0 -0 47.7663 PRESSURE: 2913200 -11323.1 -312.322 -74.5368 -312.322 -11494.5 -347.588 -82.7432 -346.912 -13911.1 GPRESSURE: 2913200 990.301 -80.2924 79.5365 -116.28 601.159 -126.036 -198.776 -103.194 -1621.77 PRESSAVG: 2913200 727.858 -94.3577 88.5092 -94.3577 536.245 -51.6551 73.2341 -53.8908 -1328.03 GPRESSAVG: 2913200 730.412 -96.6363 90.4472 -107.069 527.866 -43.415 79.1513 -59.684 -1321.76 ENERGY: 2913200 6406.3744 12310.7265 4977.0818 257.2126 -113219.3040 924.5633 2.5952 0.0000 35310.8944 -53029.8559 309.3721 -88340.7503 -52839.7936 309.9839 -12242.8716 -10.1035 454973.9786 -21.3090 -21.1604 SMD 2913300 -22.7856 -6.39546 -23.8751 0 -0 8.34746 PRESSURE: 2913300 -12071.5 142.786 240.019 142.786 -12377.8 -38.5654 240.502 -33.353 -14261.8 GPRESSURE: 2913300 -0.348844 281.609 253.073 230.987 85.1896 -19.8629 247.365 156.087 -1848.7 PRESSAVG: 2913300 808.159 -45.6395 18.4493 -45.6395 491.269 -42.5568 12.4769 -40.3224 -1192.54 GPRESSAVG: 2913300 808.861 -49.1412 18.9457 -37.3319 489.998 -51.8827 3.94106 -37.9868 -1195.17 ENERGY: 2913300 6493.7293 12179.6855 5013.6272 275.1929 -113204.1848 903.8040 1.1570 0.0000 35316.0063 -53020.9827 309.4169 -88336.9890 -52835.0396 309.6826 -12903.6941 -587.9542 454930.7857 35.6302 34.5619 SMD 2913400 -22.7615 -6.01437 -24.0953 0 -0 23.5752 PRESSURE: 2913400 -11563 262.04 -85.8273 262.04 -12308.1 -439.91 -90.8733 -431.688 -13480.8 GPRESSURE: 2913400 593.914 207.692 25.4278 161.743 262.359 -250.903 198.063 -349.303 -1158.15 PRESSAVG: 2913400 655.257 66.8906 -27.4924 66.8906 448.475 -91.8921 -31.195 -86.5836 -1165.72 GPRESSAVG: 2913400 651.546 72.1271 -21.6652 67.8687 453.233 -83.4605 -28.7731 -90.4263 -1169.63 ENERGY: 2913400 6530.1184 12254.9437 5063.5201 264.7130 -113020.9359 791.7358 1.7403 0.0000 35189.0836 -52925.0811 308.3049 -88114.1647 -52739.5547 309.8018 -12450.6189 -100.6248 455164.0681 -20.6621 -21.6156 SMD 2913500 -22.9651 -6.33259 -23.8026 0 -0 3.16859 PRESSURE: 2913500 -11655.8 45.534 71.6861 45.534 -12020.9 -228.755 56.6251 -220.687 -13435.9 GPRESSURE: 2913500 553.079 -12.3208 154.664 -90.9358 297.381 -174.156 278.574 -56.7183 -1239.5 PRESSAVG: 2913500 642.242 105.453 -39.8829 105.453 441.909 -76.1154 -45.5624 -66.7929 -1068.13 GPRESSAVG: 2913500 639.766 103.989 -31.7983 101.02 439.884 -78.686 -47.8972 -69.6424 -1067.93 ENERGY: 2913500 6454.3161 12291.6983 4976.6507 244.2484 -113258.8082 1131.7439 2.6864 0.0000 35184.1051 -52973.3593 308.2612 -88157.4644 -52786.2051 308.5344 -12370.8664 -129.6812 454481.3735 5.3404 3.9073 SMD 2913600 -23.055 -6.00997 -24.1088 0 -0 24.37 PRESSURE: 2913600 -11595.1 117.21 164.408 117.21 -12360.1 -5.70496 143.781 1.82897 -13379.7 GPRESSURE: 2913600 788.513 109.184 53.8673 65.697 120.607 126.077 43.6107 6.42837 -1296.72 PRESSAVG: 2913600 838.089 21.0262 -49.7734 21.0262 318.116 -9.02994 -71.2735 -2.7985 -1190.45 GPRESSAVG: 2913600 835.396 18.7666 -64.4676 23.3004 317.786 -11.71 -70.2485 -11.8138 -1189.18 ENERGY: 2913600 6533.6177 12363.1489 5012.2958 245.9255 -113342.7200 992.7555 3.1658 0.0000 35152.2753 -53039.5355 307.9824 -88191.8109 -52859.2892 309.2748 -12444.9516 -129.2013 453982.7811 -11.4148 -11.9984 SMD 2913700 -23.2074 -6.46751 -24.3965 0 -0 44.2914 PRESSURE: 2913700 -11601.7 283.989 11.3211 283.989 -12330.8 26.599 -18.339 43.133 -13223.7 GPRESSURE: 2913700 788.989 132.832 -124.027 128.947 97.3862 -35.8094 -168.888 93.3418 -1102.32 PRESSAVG: 2913700 812.452 65.5509 26.4033 65.5509 308.931 -38.8169 0.528506 -29.4856 -1112.93 GPRESSAVG: 2913700 824.629 55.9116 31.7592 59.7439 309.772 -33.155 -0.510992 -31.7293 -1110.71 ENERGY: 2913700 6497.7663 12244.4307 4989.3194 254.3020 -113156.8345 833.8492 3.8681 0.0000 35331.7447 -53001.5542 309.5548 -88333.2989 -52819.6417 309.3893 -12385.4217 -71.9827 453881.5854 2.8165 7.8984 SMD 2913800 -23.3476 -6.54149 -24.2865 0 -0 36.5777 PRESSURE: 2913800 -11215.8 81.4931 73.9499 81.4931 -11737.6 -181.746 61.3487 -163.352 -13312.1 GPRESSURE: 2913800 994.778 -89.653 -109.47 40.3764 673.022 70.4747 127.226 -155.603 -1183.19 PRESSAVG: 2913800 759.392 20.0511 -3.33657 20.0511 402.172 -50.5638 -26.6885 -31.0228 -1186.29 GPRESSAVG: 2913800 752.995 30.9907 -12.0576 24.6665 401.369 -46.5624 -23.2057 -16.5276 -1190.41 ENERGY: 2913800 6404.4958 12253.4097 5029.6488 282.2899 -113416.0213 1212.0162 4.1316 0.0000 35233.6511 -52996.3782 308.6953 -88230.0293 -52807.2212 310.0446 -12088.4693 161.5360 454090.5054 -8.2436 -12.0138 SMD 2913900 -23.2843 -6.02685 -23.6685 0 0 -6.42676 PRESSURE: 2913900 -11401.1 61.5856 54.346 61.5856 -11526.2 130.336 55.0774 148.521 -12709 GPRESSURE: 2913900 1062.22 -96.5862 22.0557 43.4267 884.775 208.527 175.1 67.5897 -839.041 PRESSAVG: 2913900 787.595 -18.4737 -40.812 -18.4737 418.452 -57.1541 -43.8144 -39.9435 -1134.72 GPRESSAVG: 2913900 784.326 -11.033 -19.2159 -26.2518 420.473 -66.6882 -54.221 -48.9435 -1132 ENERGY: 2913900 6420.2300 12314.0430 5011.3366 247.7463 -113491.7731 1402.8587 2.8095 0.0000 35099.2314 -52993.5176 307.5176 -88092.7490 -52804.1015 309.5383 -11878.7717 369.3186 454429.9804 23.7767 24.2649 SMD 2914000 -23.3387 -5.95399 -23.3458 0 0 -28.9178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2914000 -11277.7 243.467 -153.626 243.467 -12435.4 -405.009 -164.793 -390.483 -13744.2 GPRESSURE: 2914000 796.666 217.866 169.516 140.349 54.7009 -175.88 66.6889 2.72048 -1620.23 PRESSAVG: 2914000 810.52 39.4288 100.437 39.4288 394.793 -116.486 98.4806 -96.095 -1274.19 GPRESSAVG: 2914000 808.53 24.0712 83.996 54.4696 397.047 -110.934 111.902 -89.0148 -1270.73 TIMING: 2914000 CPU: 67792.3, 0.0233203/step Wall: 67792.3, 0.0233203/step, 19.9906 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2914000 6443.9254 12353.8912 5010.3641 234.2280 -113421.4513 1070.5844 2.0288 0.0000 35308.9837 -52997.4456 309.3554 -88306.4294 -52808.7441 309.2957 -12485.7868 -256.2864 454306.8342 -22.9592 -21.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2914000 WRITING COORDINATES TO DCD FILE AT STEP 2914000 WRITING COORDINATES TO RESTART FILE AT STEP 2914000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2914000 FINISHED WRITING RESTART VELOCITIES SMD 2914100 -23.2019 -5.87777 -23.6462 0 0 -8.11617 PRESSURE: 2914100 -11521.4 20.5198 -41.8552 20.5198 -11730.3 -239.088 -42.0898 -229.33 -13369.9 GPRESSURE: 2914100 698.642 100.472 -62.399 8.22695 464.89 -57.1566 122.995 123.214 -1405.02 PRESSAVG: 2914100 860.328 81.1014 67.2651 81.1014 465.134 10.1026 62.4931 21.3829 -1305.42 GPRESSAVG: 2914100 864.49 91.4059 66.2474 70.2411 463.338 2.82884 62.8792 24.0429 -1309.81 ENERGY: 2914100 6484.4965 12311.8929 5026.3975 257.5252 -113322.2693 982.8587 0.4733 0.0000 35264.2302 -52994.3950 308.9633 -88258.6252 -52800.2094 309.7205 -12207.1951 -80.4964 454128.0958 6.6817 6.0072 SMD 2914200 -22.9864 -6.39397 -24.3033 0 -0 37.467 PRESSURE: 2914200 -11233.5 -349.951 -222.11 -349.951 -11403.7 -307.26 -225.542 -298.637 -13569.3 GPRESSURE: 2914200 803.15 -13.1654 -6.35008 -137.926 543.653 -162.669 -173.398 66.8561 -1515.05 PRESSAVG: 2914200 747.216 13.0306 82.2844 13.0306 468.753 5.41644 77.2184 13.8573 -1207.48 GPRESSAVG: 2914200 740.969 13.6374 75.7638 19.7633 464.571 9.64942 69.8154 14.2383 -1201.6 ENERGY: 2914200 6298.2893 12311.6134 4940.3723 226.7551 -113146.5628 954.2745 0.8752 0.0000 35448.6027 -52965.7803 310.5786 -88414.3830 -52780.3930 309.8442 -12068.8267 -56.0829 454627.9785 2.8295 1.3123 SMD 2914300 -22.7747 -6.63456 -24.8914 0 -0 78.2646 PRESSURE: 2914300 -11225.6 285.8 38.8271 285.8 -11725.7 148.103 18.5483 166.496 -13367 GPRESSURE: 2914300 609.037 173.074 -229.949 361.968 136.92 208.051 -209.039 220.033 -1380.15 PRESSAVG: 2914300 727.87 37.083 62.9554 37.083 382.514 -118.494 51.6901 -100.891 -1170.01 GPRESSAVG: 2914300 729.462 30.6958 76.8632 37.4657 390.293 -124.114 50.637 -108.108 -1171.88 ENERGY: 2914300 6444.5302 12383.4043 5033.1772 251.3394 -113384.3150 1076.0840 1.6125 0.0000 35282.8091 -52911.3582 309.1260 -88194.1673 -52728.7256 309.9041 -12106.0879 -211.3968 454959.3544 -19.8749 -17.3743 SMD 2914400 -22.9504 -6.70849 -25.1916 0 -0 99.0472 PRESSURE: 2914400 -11346.8 121.178 261.648 121.178 -11142.4 54.8085 229.445 70.7075 -12881.2 GPRESSURE: 2914400 991.745 35.7031 84.1033 34.6418 690.498 0.190564 10.5201 -30.9198 -675.208 PRESSAVG: 2914400 726.68 99.2499 55.0258 99.2499 473.023 -100.461 23.6404 -79.1538 -1237.8 GPRESSAVG: 2914400 723.673 93.306 46.034 100.665 486.764 -95.9522 36.7093 -78.2831 -1238.78 ENERGY: 2914400 6396.7620 12317.8563 5011.3974 236.1138 -113728.6328 1397.7574 1.9743 0.0000 35310.5030 -53056.2687 309.3687 -88366.7717 -52867.5543 309.8466 -11790.1528 335.6782 454003.0299 -12.6990 -9.4472 SMD 2914500 -23.0184 -6.70684 -24.4647 0 -0 48.4783 PRESSURE: 2914500 -11837.6 142.313 67.4501 142.313 -11522.1 285.329 52.0709 298.459 -13347.5 GPRESSURE: 2914500 962.04 166.588 -115.004 139.441 658.815 115.098 130.846 84.3763 -953.65 PRESSAVG: 2914500 714.623 139.507 209.132 139.507 464.41 85.9983 190.77 99.4622 -1237.39 GPRESSAVG: 2914500 731.482 148.656 214.709 140.449 464.79 87.3221 189.177 86.4531 -1234.31 ENERGY: 2914500 6491.0739 12290.5586 5031.8490 249.4530 -113612.3482 1294.5898 1.0583 0.0000 35208.1669 -53045.5987 308.4721 -88253.7655 -52859.6391 308.6563 -12235.7540 222.4015 454725.9722 -19.4529 -12.6810 SMD 2914600 -22.627 -6.23241 -23.9478 0 -0 12.4896 PRESSURE: 2914600 -11911.1 193.391 64.4315 193.391 -12122.5 -14.2217 50.836 -3.9737 -13368.2 GPRESSURE: 2914600 466.129 70.7924 46.0873 119.359 378.235 99.4721 121.589 283.891 -1028.36 PRESSAVG: 2914600 846.669 88.1338 45.294 88.1338 445.783 89.5665 30.9865 100.097 -1260.1 GPRESSAVG: 2914600 845.29 90.7066 45.2035 78.4043 434.264 84.3648 33.3771 112.4 -1266.7 ENERGY: 2914600 6466.0261 12497.3270 4983.2180 248.1053 -113492.5937 1088.1957 0.8600 0.0000 35239.1457 -52969.7158 308.7435 -88208.8615 -52785.3039 309.5378 -12467.2577 -61.3319 454943.4029 10.7824 4.2837 SMD 2914700 -23.1082 -6.39606 -24.1724 0 -0 28.0253 PRESSURE: 2914700 -12188.3 -18.5865 306.839 -18.5865 -12460.1 217.88 284.172 223.265 -13384.8 GPRESSURE: 2914700 352.851 -37.2552 218.508 -134.422 281.306 111.194 182.897 251.073 -1123.67 PRESSAVG: 2914700 654.751 137.19 144.786 137.19 589.333 119.147 128.863 127.22 -1163.81 GPRESSAVG: 2914700 647.142 141.497 140.939 146.208 589.224 117.776 125.955 132.636 -1162.08 ENERGY: 2914700 6462.5277 12437.3553 5029.2513 265.1165 -113376.5924 993.6824 1.1910 0.0000 35053.3553 -53134.1129 307.1157 -88187.4682 -52950.1561 309.8509 -12677.7550 -163.1696 454226.6184 26.7583 24.7615 SMD 2914800 -23.1211 -6.87834 -24.9375 0 -0 81.1182 PRESSURE: 2914800 -11535.4 -7.95881 265.147 -7.95881 -11717.8 -105.688 224.716 -95.0812 -13113.6 GPRESSURE: 2914800 757.686 170.638 112.185 -100.496 743.645 7.42905 53.7405 61.2309 -907.839 PRESSAVG: 2914800 665.034 102.374 129.893 102.374 461.098 6.27261 97.2616 17.8202 -1062.51 GPRESSAVG: 2914800 660.313 88.6575 123.367 104.718 461.877 20.207 87.2451 13.937 -1066 ENERGY: 2914800 6522.7541 12272.5568 5009.8114 248.6392 -113302.1732 1083.8682 2.3998 0.0000 34927.0658 -53235.0779 306.0092 -88162.1437 -53054.2086 308.5828 -12122.2648 197.8309 454541.7150 21.2087 18.7294 SMD 2914900 -22.9885 -6.76808 -25.0578 0 -0 89.4057 PRESSURE: 2914900 -11017.6 -75.1609 173.025 -75.1609 -11839 492.237 146.705 507.697 -12887.6 GPRESSURE: 2914900 1183.78 188.889 244.117 131.608 604.926 291.055 238.341 350.956 -867.487 PRESSAVG: 2914900 721.06 127.799 13.4372 127.799 372.098 -37.0737 -20.0418 -24.0312 -1187.45 GPRESSAVG: 2914900 726.738 135.432 34.3942 123.627 378.385 -41.0907 -26.0906 -19.2263 -1193.05 ENERGY: 2914900 6470.4550 12384.5870 4972.2970 236.8045 -113979.5767 1449.6552 2.3644 0.0000 35218.2317 -53245.1820 308.5602 -88463.4137 -53058.4197 308.6132 -11914.7454 307.0718 453582.7359 -31.4322 -29.3102 SMD 2915000 -22.8084 -6.91698 -24.0951 0 -0 22.449 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2915000 -10875.6 -112.856 336.299 -112.856 -12267 420.91 322.809 433.926 -13421.3 GPRESSURE: 2915000 752.621 -11.3765 206.597 -1.55107 343.162 365.981 169.696 393.063 -1447.48 PRESSAVG: 2915000 774.206 48.1962 80.9194 48.1962 316.333 89.1837 63.1745 103.949 -1134.78 GPRESSAVG: 2915000 768.488 47.0867 68.8352 46.031 308.558 81.5999 84.3172 98.844 -1126.47 TIMING: 2915000 CPU: 67815.7, 0.023321/step Wall: 67815.7, 0.023321/step, 19.9848 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2915000 6382.7823 12371.3779 5014.3162 250.8838 -113495.1775 1065.8219 1.6157 0.0000 35217.3537 -53191.0259 308.5526 -88408.3796 -53001.4335 308.9783 -12187.9483 -117.2308 454163.2646 -14.7457 -16.4751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2915000 WRITING COORDINATES TO DCD FILE AT STEP 2915000 WRITING COORDINATES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART VELOCITIES SMD 2915100 -22.519 -6.43134 -23.9416 0 -0 11.7127 PRESSURE: 2915100 -11457.7 109.745 104.226 109.745 -12093.7 32.3295 73.2986 47.7999 -13156.4 GPRESSURE: 2915100 746.646 -31.3148 -44.867 216.339 312.837 123.251 110.032 -39.411 -1265.35 PRESSAVG: 2915100 861.714 35.5587 86.3561 35.5587 348.962 66.6949 63.2519 83.1362 -1158.52 GPRESSAVG: 2915100 862.304 35.5021 88.5054 30.2207 357.26 68.9791 54.7228 78.7145 -1158.37 ENERGY: 2915100 6421.5212 12247.9570 5017.2023 245.5343 -113650.1646 1335.0746 1.9821 0.0000 35121.8479 -53259.0452 307.7158 -88380.8930 -53073.5282 308.9737 -12235.9520 -68.6211 454056.8815 17.3864 20.3995 SMD 2915200 -22.3393 -6.4627 -24.0559 0 -0 19.5872 PRESSURE: 2915200 -11477.6 342.574 47.6806 342.574 -12006.2 188.385 26.4851 213.199 -13153.8 GPRESSURE: 2915200 937.02 125.221 40.7097 10.9703 340.776 134.698 -26.0727 253.052 -1251.55 PRESSAVG: 2915200 871.164 101.729 -57.556 101.729 321.866 68.596 -82.8866 86.6471 -1234.57 GPRESSAVG: 2915200 875.388 97.3795 -54.4496 109.442 316.146 75.4959 -85.6515 82.4422 -1233.33 ENERGY: 2915200 6366.4699 12214.8079 5000.1011 253.2580 -113536.4312 1220.0152 1.8229 0.0000 35215.3190 -53264.6373 308.5347 -88479.9563 -53078.4542 308.9175 -12212.5371 8.7487 454057.0848 -13.8478 -13.9314 SMD 2915300 -22.8007 -6.36254 -23.9012 0 -0 8.76716 PRESSURE: 2915300 -11760.8 64.8422 -108.47 64.8422 -12153.2 20.4431 -130.182 34.4535 -13661.4 GPRESSURE: 2915300 740.028 87.9939 23.3278 9.61197 284.256 116.761 19.6176 120.759 -1419.62 PRESSAVG: 2915300 805.309 24.2214 -47.6365 24.2214 449.727 114.018 -63.7899 135.99 -1228.67 GPRESSAVG: 2915300 811.027 33.071 -53.5157 19.4157 450.553 107.178 -67.4687 143.824 -1235.01 ENERGY: 2915300 6419.1765 12263.4222 5030.0981 251.6990 -113727.8241 1167.0309 1.4755 0.0000 35356.4267 -53238.4951 309.7710 -88594.9218 -53051.4761 309.4299 -12525.1180 -131.7804 453773.0223 8.7870 8.8563 SMD 2915400 -22.7896 -6.2299 -24.0407 0 -0 18.3918 PRESSURE: 2915400 -11441.3 -38.3711 140.261 -38.3711 -12329.2 90.9808 115.367 101.105 -13597.6 GPRESSURE: 2915400 942.365 24.2928 60.5663 75.8017 172.981 115.459 44.859 81.5797 -1309.49 PRESSAVG: 2915400 806.675 -40.1838 -20.2499 -40.1838 413.217 143.029 -43.8324 155.018 -1183.01 GPRESSAVG: 2915400 799.7 -48.4218 -19.6692 -29.1284 418.658 144.581 -42.4157 153.426 -1182.72 ENERGY: 2915400 6304.3899 12326.7469 5032.1934 246.7840 -113286.5945 811.3329 1.6492 0.0000 35353.8168 -53209.6815 309.7482 -88563.4983 -53015.7323 308.9370 -12456.0328 -64.7143 453960.3627 12.2944 11.8805 SMD 2915500 -22.3486 -6.28778 -24.3884 0 -0 42.4789 PRESSURE: 2915500 -11000.4 -194.791 -165.061 -194.791 -11746.4 87.7993 -191.644 96.6688 -13288 GPRESSURE: 2915500 928.149 45.6713 -127.637 -23.6884 397.453 151.22 -280.853 186.055 -1249.09 PRESSAVG: 2915500 723.419 -3.10498 -34.055 -3.10498 462.619 10.1555 -60.2729 19.9105 -1179.44 GPRESSAVG: 2915500 715.764 3.17461 -28.6884 -11.3472 456.19 15.7669 -61.3411 16.4141 -1172.03 ENERGY: 2915500 6455.2358 12345.2762 5026.1545 239.9551 -113837.6947 1407.6387 1.4724 0.0000 35178.6222 -53183.3399 308.2132 -88361.9621 -52999.0416 308.9432 -12011.6239 25.5054 454038.3104 2.1997 -0.0258 SMD 2915600 -22.7248 -6.10086 -23.9736 0 -0 13.591 PRESSURE: 2915600 -11491.2 -53.9536 220.518 -53.9536 -11981.2 -98.1653 210.196 -96.0075 -13343.2 GPRESSURE: 2915600 558.428 -45.3972 114.482 -58.0095 328.397 -21.8827 116.16 -78.3688 -1236.87 PRESSAVG: 2915600 735.681 16.2953 -46.8379 16.2953 370.912 105.154 -63.627 112.623 -1149.26 GPRESSAVG: 2915600 740.6 11.7102 -52.0089 13.2208 368.006 98.1 -57.4834 108.528 -1139.96 ENERGY: 2915600 6474.2117 12150.8871 5023.3456 262.7962 -113513.0581 1143.3379 1.6266 0.0000 35270.8198 -53186.0330 309.0210 -88456.8529 -53001.7972 308.8196 -12271.8460 -116.6811 454628.7476 -14.2227 -10.4519 SMD 2915700 -22.7545 -6.28295 -23.7886 0 -0 0.669584 PRESSURE: 2915700 -11494.5 119.667 15.3248 119.667 -12476.8 -407.11 6.46673 -405.959 -13233.3 GPRESSURE: 2915700 888.162 130.215 -76.2616 3.58427 -16.1144 -377.693 22.2806 -319.989 -1174.47 PRESSAVG: 2915700 751.775 -18.2042 -86.0368 -18.2042 538.159 37.7979 -96.3024 45.3488 -1207.14 GPRESSAVG: 2915700 762.091 -4.16521 -85.7994 -28.8065 544.378 30.351 -101.173 51.3937 -1214.42 ENERGY: 2915700 6531.3234 12183.0308 5003.9763 239.9098 -113583.5863 1240.4280 2.3472 0.0000 35269.2280 -53113.3428 309.0070 -88382.5709 -52926.5982 308.9043 -12401.5212 -100.8081 454032.9458 27.5985 30.6832 SMD 2915800 -22.9975 -6.12849 -24.0103 0 -0 16.004 PRESSURE: 2915800 -11277.2 -120.337 -30.0267 -120.337 -11969.9 226.444 -60.8953 241.671 -13179 GPRESSURE: 2915800 703.299 -192.376 9.65535 -226.4 283.038 45.7448 -263.033 150.879 -896.855 PRESSAVG: 2915800 829.672 -3.8003 92.6407 -3.8003 400.264 78.1206 70.0029 85.7213 -1330.72 GPRESSAVG: 2915800 825.52 -12.6661 101.21 8.98829 396.132 87.7402 62.6481 91.5865 -1332.17 ENERGY: 2915800 6453.8322 12243.0840 5049.0434 245.0658 -113558.6610 1224.2374 2.5935 0.0000 35220.8490 -53119.9558 308.5832 -88340.8047 -52932.0607 309.1553 -12142.0035 29.8275 454574.8229 -33.5950 -36.8390 SMD 2915900 -23.0675 -5.9861 -23.9662 0 -0 12.8686 PRESSURE: 2915900 -11505.2 -134.467 100.203 -134.467 -12182.2 63.614 62.0917 84.5119 -13567.5 GPRESSURE: 2915900 562.981 56.2026 -14.8514 -138.814 152.003 306.88 -31.6013 40.762 -1313.08 PRESSAVG: 2915900 800.874 -36.8555 88.6579 -36.8555 359.179 79.6264 57.1851 96.8463 -1129.05 GPRESSAVG: 2915900 795.41 -30.4095 84.5526 -41.8267 357.105 85.0423 63.4391 101.921 -1125.42 ENERGY: 2915900 6498.1932 12314.3530 5076.7094 257.9024 -113586.7377 1275.0157 2.9529 0.0000 35071.3001 -53090.3109 307.2729 -88161.6111 -52902.5030 309.3740 -12418.2667 -199.3667 454633.2368 10.3349 9.0321 SMD 2916000 -22.8933 -6.20835 -23.9818 0 -0 13.883 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2916000 -12022.9 -58.8342 168.433 -58.8342 -11757.2 25.0306 134.12 51.7238 -13492.9 GPRESSURE: 2916000 564.075 -115.761 164.124 -72.4008 330.764 109.041 102.404 135.683 -1203.85 PRESSAVG: 2916000 763.91 -48.9402 49.6781 -48.9402 380.164 121.892 15.0075 145.489 -1091.93 GPRESSAVG: 2916000 762.103 -46.4142 51.8237 -38.4974 386.844 117.32 17.4827 139.722 -1097.26 TIMING: 2916000 CPU: 67839, 0.02329/step Wall: 67839, 0.02329/step, 19.9518 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2916000 6403.7975 12307.8887 5000.0719 240.9929 -113560.5179 1240.4220 3.6670 0.0000 35202.0191 -53161.6587 308.4182 -88363.6778 -52972.6365 309.0140 -12424.3349 -103.0041 455393.4166 17.3813 17.2279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2916000 WRITING COORDINATES TO DCD FILE AT STEP 2916000 WRITING COORDINATES TO RESTART FILE AT STEP 2916000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2916000 FINISHED WRITING RESTART VELOCITIES SMD 2916100 -22.7641 -6.21228 -24.0242 0 -0 16.76 PRESSURE: 2916100 -11691.7 -220.371 150.244 -220.371 -11829.1 -11.6199 121.167 10.0608 -13976.1 GPRESSURE: 2916100 700.431 -203.953 35.598 -265.768 256.028 122.191 -190.845 -5.87004 -1704.3 PRESSAVG: 2916100 745.798 -15.0802 53.5757 -15.0802 368.983 169.369 20.1494 197.153 -1149.85 GPRESSAVG: 2916100 748.617 -28.3477 57.3582 -13.3564 361.529 169.987 9.97151 188.499 -1149.25 ENERGY: 2916100 6452.3819 12383.8854 5012.1878 244.2900 -113377.5503 1095.7576 2.7647 0.0000 34952.7154 -53233.5674 306.2340 -88186.2828 -53047.7970 308.6600 -12498.9611 -249.2792 456054.4824 -11.6902 -13.0346 SMD 2916200 -22.8792 -6.04456 -23.549 0 0 -16.3259 PRESSURE: 2916200 -11261.8 58.6012 -120.102 58.6012 -11872.6 54.2473 -128.607 69.9857 -13440.3 GPRESSURE: 2916200 969.643 238.238 -32.7062 136.906 488.368 108.567 -100.715 198.16 -1096.05 PRESSAVG: 2916200 727.796 7.82299 79.7584 7.82299 469.889 39.7819 64.4681 56.3448 -1180.66 GPRESSAVG: 2916200 727.224 11.8583 70.1745 -6.04581 470.505 31.9491 75.5117 65.6567 -1180.03 ENERGY: 2916200 6471.5192 12209.0960 5040.3515 255.5207 -113965.0517 1500.6823 1.9298 0.0000 35222.4200 -53263.5323 308.5969 -88485.9523 -53074.7405 308.5441 -12191.5974 120.6547 454143.2463 5.6766 5.9007 LDB: ============= START OF LOAD BALANCING ============== 67888 LDB: ============== END OF LOAD BALANCING =============== 67888 SMD 2916300 -22.9834 -5.83108 -23.9457 0 -0 11.1678 PRESSURE: 2916300 -11372.6 -132.25 132.854 -132.25 -11821.9 41.1151 115.908 38.9686 -12605.9 GPRESSURE: 2916300 780.701 -161.99 114.312 16.1486 264.33 75.3836 147.048 65.4023 -1036.35 PRESSAVG: 2916300 806.37 -9.852 42.4095 -9.852 359.723 -35.1937 25.6834 -26.4731 -1182.11 GPRESSAVG: 2916300 807.556 -6.89524 50.8909 -9.49898 365.512 -31.77 29.7255 -39.1082 -1187.75 ENERGY: 2916300 6463.5937 12299.0980 5079.4120 232.8441 -113660.6605 1282.1791 1.7166 0.0000 35040.1506 -53261.6664 307.0000 -88301.8170 -53071.7885 309.2194 -11933.4692 2.8946 455096.5682 -5.3390 -4.8953 LDB: ============= START OF LOAD BALANCING ============== 67890.3 LDB: TIME 67890.3 LOAD: AVG 1.54318 MAX 1.58668 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26079 LDB: TIME 67890.3 LOAD: AVG 1.54318 MAX 1.58668 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26079 LDB: ============== END OF LOAD BALANCING =============== 67890.3 SMD 2916400 -23.2579 -6.39808 -24.2419 0 -0 31.6784 PRESSURE: 2916400 -10989.1 0.0375951 340.875 0.037595 -11992.8 -64.2171 325.614 -62.6729 -13010.7 GPRESSURE: 2916400 1182.33 -43.7013 311.466 -45.5128 439.992 -231.791 107.54 -89.4765 -1138.4 PRESSAVG: 2916400 869.181 -38.497 151.32 -38.497 409.089 40.0738 135.529 38.6253 -1151.26 GPRESSAVG: 2916400 864.017 -35.2989 152.646 -35.6686 407.069 40.063 127.56 43.2847 -1147.11 ENERGY: 2916400 6395.8202 12300.1130 5004.1546 249.8236 -113987.9935 1439.6694 1.7731 0.0000 35347.3787 -53249.2610 309.6917 -88596.6397 -53065.1252 308.5422 -11997.4958 161.3086 455000.3840 42.3356 41.3251 SMD 2916500 -23.1106 -6.00391 -24.3935 0 -0 42.1377 PRESSURE: 2916500 -11764.2 -232.574 108.697 -232.574 -12294.5 -57.0427 98.8372 -57.7746 -13131.5 GPRESSURE: 2916500 333.341 9.30051 105.639 -261.284 135.599 -272.807 9.06607 -27.6081 -1256.49 PRESSAVG: 2916500 791.143 -43.8626 114.176 -43.8626 431.191 11.8281 101.862 13.8754 -1200.63 GPRESSAVG: 2916500 798.054 -50.2731 111.365 -37.4805 428.961 11.488 109.277 27.5198 -1201.49 ENERGY: 2916500 6379.0035 12281.4854 5013.4295 239.6902 -113703.5622 1181.4308 0.7575 0.0000 35408.6640 -53199.1013 310.2287 -88607.7653 -53003.3607 309.3396 -12396.7497 -262.5151 455922.8672 7.2343 8.5078 SMD 2916600 -23.2314 -6.29605 -24.2244 0 -0 30.3216 PRESSURE: 2916600 -11541.9 89.6418 -324.327 89.6418 -11921.5 -194.188 -337.647 -200.764 -13223 GPRESSURE: 2916600 421.26 317.928 -137.935 87.4275 485.021 -297.055 -260.122 -103.533 -1247.96 PRESSAVG: 2916600 788.445 -74.7089 100.785 -74.7089 345.644 -9.7826 87.8104 -14.9359 -1208.34 GPRESSAVG: 2916600 770.796 -77.02 97.7439 -79.8519 361.088 -1.7633 81.4763 -23.165 -1204.27 ENERGY: 2916600 6486.2157 12136.8342 5032.7266 243.0064 -113564.9145 1156.6833 0.7740 0.0000 35305.2929 -53203.3813 309.3230 -88508.6743 -53008.1002 309.7436 -12228.7970 -113.8936 454298.2534 -24.7503 -24.1287 SMD 2916700 -23.122 -5.95028 -24.3301 0 -0 37.5976 PRESSURE: 2916700 -10807.6 -97.2954 173.331 -97.2954 -12052.7 299.916 150.71 278.771 -13144.4 GPRESSURE: 2916700 1066.87 -109.297 163.979 -27.911 302.77 -21.016 -6.6835 23.7251 -995.849 PRESSAVG: 2916700 896.29 -85.319 40.8922 -85.319 411.815 -22.79 24.6507 -35.6814 -1198.62 GPRESSAVG: 2916700 912.746 -75.2439 42.7357 -87.0918 404.937 -27.6517 26.7068 -33.7074 -1196.7 ENERGY: 2916700 6522.7200 12324.6030 4965.0307 250.9420 -113491.9203 1086.0088 1.8539 0.0000 35165.5197 -53175.2422 308.0984 -88340.7619 -52988.5709 309.9500 -12001.5830 124.5969 454494.1933 36.4947 40.3268 SMD 2916800 -23.1182 -6.13512 -24.4361 0 -0 44.8922 PRESSURE: 2916800 -11125.4 -355.748 213.234 -355.748 -12294.7 107.645 211.641 95.7355 -13494.4 GPRESSURE: 2916800 822.648 -376.366 218.052 -348.643 357.558 22.717 -11.0262 -143.465 -1399.6 PRESSAVG: 2916800 796.709 -52.0131 120.638 -52.0131 392.357 45.0298 108.528 24.9687 -1219.28 GPRESSAVG: 2916800 791.539 -53.9775 122.432 -48.6836 389.273 38.8676 103.019 24.0622 -1216.28 ENERGY: 2916800 6509.7872 12327.6435 5044.8677 253.9787 -113440.4647 983.5115 1.3920 0.0000 35184.7819 -53134.5020 308.2672 -88319.2839 -52946.1628 309.8058 -12304.8412 -73.1301 456060.0059 -10.0708 -11.8217 SMD 2916900 -23.3947 -6.24901 -24.509 0 -0 49.8837 PRESSURE: 2916900 -11515.4 207.074 21.0872 207.074 -11803.4 -50.5815 24.5831 -48.2827 -13268.9 GPRESSURE: 2916900 787.245 210.2 199.005 80.0712 764.529 6.33478 152.917 41.9611 -865.538 PRESSAVG: 2916900 770.615 -48.3249 188.864 -48.3249 437.485 7.94119 189.757 4.20208 -1158.35 GPRESSAVG: 2916900 774.962 -46.7693 193.719 -60.2925 439.197 9.47987 187.847 10.2837 -1167.15 ENERGY: 2916900 6505.7121 12217.7927 4970.2330 231.6821 -113728.1655 1356.8676 0.2544 0.0000 35253.4273 -53192.1963 308.8686 -88445.6236 -53005.1740 309.3960 -12195.8906 228.7450 455218.5340 16.5824 15.6692 SMD 2917000 -23.7332 -5.9472 -24.8711 0 -0 74.9736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2917000 -11709.3 -71.8939 185.365 -71.8939 -12017.1 -89.2158 185.1 -84.6719 -13669.8 GPRESSURE: 2917000 650.699 -21.5256 105.454 -73.4568 407.711 3.43933 204.421 -3.63811 -1375.94 PRESSAVG: 2917000 719.345 20.624 40.0817 20.624 361.563 64.6018 41.7371 70.2133 -1104.74 GPRESSAVG: 2917000 723.947 10.4489 34.8635 32.0628 351.876 65.1547 53.0796 68.9746 -1108.09 TIMING: 2917000 CPU: 67862.4, 0.0234291/step Wall: 67862.4, 0.0234291/step, 20.0644 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2917000 6458.9934 12212.0950 4967.7855 251.1120 -113335.7082 953.8459 1.2180 0.0000 35340.1912 -53150.4672 309.6288 -88490.6584 -52958.6602 309.2696 -12465.3844 -105.8446 456211.8197 -7.9433 -10.7572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2917000 WRITING COORDINATES TO DCD FILE AT STEP 2917000 WRITING COORDINATES TO RESTART FILE AT STEP 2917000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2917000 FINISHED WRITING RESTART VELOCITIES SMD 2917100 -23.6702 -5.92736 -24.5714 0 -0 54.0821 PRESSURE: 2917100 -11868.2 -56.9367 582.233 -56.9367 -12028.1 -424.268 585.23 -420.017 -12976.5 GPRESSURE: 2917100 558.408 -137.053 305.026 -180.025 479.01 -311.811 450.64 -132.858 -1008.99 PRESSAVG: 2917100 771.089 20.598 162.574 20.598 364.99 18.814 166.982 21.4323 -1147.68 GPRESSAVG: 2917100 768.386 31.0905 157.6 20.9176 369.487 21.1581 155.356 11.3144 -1143.46 ENERGY: 2917100 6402.6016 12251.7250 4994.4028 260.3042 -113382.5323 1039.7116 1.1600 0.0000 35191.9041 -53240.7229 308.3296 -88432.6270 -53056.7024 309.7394 -12290.9587 9.4760 454501.1029 -3.8686 -1.8614 SMD 2917200 -23.8013 -6.00827 -24.0702 0 -0 19.1893 PRESSURE: 2917200 -11751.2 -355.518 441.297 -355.518 -11624.3 -144.655 435.682 -139.45 -12894 GPRESSURE: 2917200 717.941 -272.03 393.092 -188.112 481.685 -120.582 305.938 17.1396 -974.89 PRESSAVG: 2917200 715.874 24.4681 237.931 24.4681 449.069 -113.886 238.143 -109.045 -1152.21 GPRESSAVG: 2917200 712.386 16.3553 236.433 28.7978 444.633 -120.525 252.419 -88.537 -1157 ENERGY: 2917200 6488.0560 12207.8884 4976.4707 248.4484 -113735.1150 1438.1110 0.6647 0.0000 35055.2861 -53320.1896 307.1326 -88375.4757 -53135.2458 308.2041 -12089.8406 74.9122 454894.0123 4.2453 0.0057 SMD 2917300 -23.4522 -5.78412 -24.0628 0 -0 18.6091 PRESSURE: 2917300 -11450.2 -174.656 -166.63 -174.656 -11181.3 85.6177 -185.125 99.8362 -13148.1 GPRESSURE: 2917300 754.847 -116.42 -220.027 -113.801 622.998 -77.9827 -114.904 -55.597 -1009.64 PRESSAVG: 2917300 808.323 9.85891 186.334 9.85891 443.009 20.4673 175.807 32.7123 -1281.18 GPRESSAVG: 2917300 805.509 9.57066 193.444 4.0894 444.042 20.1386 170.514 19.5543 -1278.52 ENERGY: 2917300 6490.1347 12213.4459 5031.0717 256.4570 -113397.2315 1118.3494 0.9929 0.0000 34907.8276 -53378.9523 305.8407 -88286.7799 -53194.8954 308.3067 -11926.5174 122.7367 455646.4880 -9.9487 -9.6553 SMD 2917400 -22.8 -6.05387 -24.2236 0 -0 29.7092 PRESSURE: 2917400 -10811.5 -28.0249 276.691 -28.0249 -11689.4 421.819 247.078 450.148 -13113.8 GPRESSURE: 2917400 1387.31 54.3183 112.084 -47.7708 612.506 205.232 231.285 124.626 -1204.21 PRESSAVG: 2917400 815.277 3.9833 57.9218 3.9833 405.377 35.7422 32.5785 57.7673 -1291.54 GPRESSAVG: 2917400 815.142 7.61696 59.2441 3.78287 409.737 40.4309 19.1099 43.5956 -1286.61 ENERGY: 2917400 6398.1473 12185.7569 5015.5015 239.9507 -113856.5243 1460.3847 2.4126 0.0000 35216.0408 -53338.3296 308.5410 -88554.3704 -53153.3896 308.2305 -11871.5435 265.2015 455340.0777 -23.6283 -20.5757 SMD 2917500 -22.9754 -5.99509 -24.2227 0 -0 29.5742 PRESSURE: 2917500 -12125.8 -134.414 38.5068 -134.414 -11669.9 61.0611 11.3369 91.3389 -13619.7 GPRESSURE: 2917500 266.23 -231.555 101.98 -192.589 356.449 -111.546 132.109 -121.463 -1555.74 PRESSAVG: 2917500 716.166 -9.08225 94.6914 -9.08225 412.725 49.7447 68.3098 79.4132 -1181.96 GPRESSAVG: 2917500 726.723 -6.75335 99.0926 -12.8785 417.364 57.4004 73.8816 92.6931 -1188.53 ENERGY: 2917500 6473.8837 12220.4755 5025.4803 247.7876 -113330.8291 1132.9697 3.0219 0.0000 34983.0755 -53244.1350 306.5000 -88227.2105 -53054.6880 307.8391 -12471.8042 -311.0216 456555.8771 -17.6886 -14.8134 SMD 2917600 -23.15 -5.73227 -23.9758 0 -0 12.3523 PRESSURE: 2917600 -11519.9 -139.189 -28.4883 -139.189 -12179.2 248.457 -52.5857 274.734 -12762.8 GPRESSURE: 2917600 913.033 -417.185 144.318 -231.199 457.356 159.744 58.6984 25.4838 -770.569 PRESSAVG: 2917600 790.285 -4.45498 80.3363 -4.45498 291.913 147.874 54.4743 175.269 -1098.15 GPRESSAVG: 2917600 786.989 7.56347 82.7302 -4.43789 290.231 141.866 56.2638 160.557 -1088.34 ENERGY: 2917600 6367.9817 12202.4787 5006.9070 268.5435 -113645.3506 1387.3634 2.5668 0.0000 35184.3613 -53225.1483 308.2635 -88409.5096 -53038.0153 308.2650 -12153.9701 199.9400 455513.8934 -5.3166 -3.7051 SMD 2917700 -23.0922 -6.12746 -23.8891 0 -0 6.26006 PRESSURE: 2917700 -11741.8 -399.073 -17.179 -399.073 -11835.9 -8.75026 -36.4756 18.1389 -13455.7 GPRESSURE: 2917700 472.3 -152.143 -30.9889 -312.142 502.082 -59.2282 -191.23 166.683 -1445.43 PRESSAVG: 2917700 800.69 0.344932 73.5469 0.344932 388.933 28.6078 51.0204 55.2544 -1107.87 GPRESSAVG: 2917700 791.926 2.10801 62.5158 3.32842 389.454 30.137 57.5658 65.4485 -1113.3 ENERGY: 2917700 6387.8673 12240.2764 4996.0315 239.9206 -113548.6332 1182.7333 1.8509 0.0000 35251.4712 -53248.4820 308.8515 -88499.9531 -53051.4309 308.2574 -12344.4548 -157.0172 455535.1709 27.2521 22.6930 SMD 2917800 -23.1998 -5.95482 -23.8867 0 -0 6.02205 PRESSURE: 2917800 -11742.8 120.595 156.184 120.595 -12004.5 18.5157 146.428 37.8759 -13036.5 GPRESSURE: 2917800 545.611 108.766 26.3375 -33.4851 215.544 163.29 -54.4729 37.258 -1227.65 PRESSAVG: 2917800 712.53 -76.465 2.63113 -76.465 444.076 137.162 -16.953 157.081 -1147.65 GPRESSAVG: 2917800 712.637 -91.9434 11.3436 -79.0881 443.211 133.544 -31.9451 158.676 -1150.62 ENERGY: 2917800 6429.6589 12279.3231 4952.2911 253.7017 -113503.4173 1178.3012 1.4097 0.0000 35159.7201 -53249.0114 308.0476 -88408.7315 -53056.9840 308.1563 -12261.2915 -155.5000 454898.9499 2.9846 1.7433 SMD 2917900 -22.6623 -5.90553 -23.7674 0 0 -2.33252 PRESSURE: 2917900 -10803.1 -14.8807 20.783 -14.8807 -11704.5 262.614 26.4251 288.546 -13428 GPRESSURE: 2917900 1376.21 12.7147 -58.0472 49.9634 582.433 219.161 52.7757 252.254 -1266.22 PRESSAVG: 2917900 893.604 -73.5027 49.1741 -73.5027 337.379 136.205 51.953 159.5 -1283.87 GPRESSAVG: 2917900 899.951 -66.3614 40.3017 -64.5836 335.616 146.167 68.407 156.776 -1279.17 ENERGY: 2917900 6424.9464 12277.5261 4977.5383 236.9670 -113400.0242 1056.6472 1.8935 0.0000 35143.7663 -53280.7394 307.9078 -88424.5057 -53095.0441 308.0646 -11978.5092 230.8078 454714.4362 -17.6298 -14.5338 SMD 2918000 -22.852 -5.7846 -23.5975 0 0 -14.2091 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2918000 -11258 -550.531 163.085 -550.531 -12299.5 308.332 165.506 334.878 -14060.7 GPRESSURE: 2918000 1016.56 -454.724 92.3666 -331.485 266.701 196.963 212.042 426.906 -1775.49 PRESSAVG: 2918000 973.554 -20.9776 13.2041 -20.9776 393.777 152.305 19.3012 178.223 -1267.79 GPRESSAVG: 2918000 966.476 -21.8058 23.4988 -30.3381 404.941 148.898 3.94815 172.325 -1263.03 TIMING: 2918000 CPU: 67885.7, 0.023341/step Wall: 67885.7, 0.023341/step, 19.9825 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2918000 6487.0214 12183.3057 5014.8719 272.6868 -113265.2935 930.9746 2.5481 0.0000 35117.8152 -53256.0698 307.6805 -88373.8850 -53073.7266 308.6496 -12539.4039 -164.0763 454466.5702 33.1787 36.1290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2918000 WRITING COORDINATES TO DCD FILE AT STEP 2918000 WRITING COORDINATES TO RESTART FILE AT STEP 2918000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2918000 FINISHED WRITING RESTART VELOCITIES SMD 2918100 -22.9998 -5.61829 -23.8813 0 -0 5.44264 PRESSURE: 2918100 -11503.9 -364.062 -15.3582 -364.062 -11718 282.356 -21.9718 310.076 -13237.1 GPRESSURE: 2918100 617.867 -168.68 -107.89 -188.217 830.79 152.537 87.6344 68.4378 -1194.81 PRESSAVG: 2918100 861.792 6.51902 104.538 6.51902 382.211 17.2572 99.3968 42.7224 -1329.72 GPRESSAVG: 2918100 866.241 7.01339 95.6589 10.6561 379.556 15.2419 112.001 57.6649 -1336.37 ENERGY: 2918100 6347.9169 12272.4791 4970.6332 261.3859 -113251.4682 1026.8986 2.2486 0.0000 35160.8521 -53209.0538 308.0575 -88369.9059 -53019.3561 308.6323 -12152.9803 84.6148 454359.0126 -28.5727 -30.1909 SMD 2918200 -22.7408 -5.98266 -24.0334 0 -0 15.9371 PRESSURE: 2918200 -11613 -185.027 167.1 -185.027 -11487.3 305.801 165.594 327.54 -13671.3 GPRESSURE: 2918200 654.448 -161.377 197.265 32.9182 914.891 42.8309 157.057 -31.4309 -1301.05 PRESSAVG: 2918200 766.926 34.2268 -59.4743 34.2268 565.683 43.101 -64.7483 65.9682 -1270.6 GPRESSAVG: 2918200 772.097 35.4499 -57.7298 39.5093 554.527 53.3088 -70.071 55.8966 -1265.72 ENERGY: 2918200 6430.0827 12199.1979 5001.9259 267.6173 -113587.8761 1343.1165 1.7799 0.0000 35177.4347 -53166.7213 308.2028 -88344.1560 -52974.8822 308.5511 -12257.1960 89.4281 455278.8795 20.6683 20.3021 SMD 2918300 -22.8039 -5.82012 -23.7127 0 0 -6.41269 PRESSURE: 2918300 -11328.6 -82.2025 53.1651 -82.2025 -11539.5 401.136 49.7349 430.175 -13742.3 GPRESSURE: 2918300 1127.12 -208.186 69.6217 -196.533 754.861 403.642 172.608 437.73 -1377.12 PRESSAVG: 2918300 864.03 -26.5774 -95.394 -26.5774 476.464 101.625 -94.001 127.126 -1391.45 GPRESSAVG: 2918300 856.372 -39.0318 -99.2107 -37.2146 488.368 100.483 -94.0271 126.462 -1395.81 ENERGY: 2918300 6376.0318 12360.3804 5055.8732 239.5013 -113318.4354 1048.6344 1.9679 0.0000 35018.3772 -53217.6692 306.8092 -88236.0463 -53034.3110 308.4060 -12203.4732 168.2878 455738.9034 -16.9869 -17.0221 SMD 2918400 -22.6963 -6.04626 -23.5805 0 0 -15.6651 PRESSURE: 2918400 -11516.5 -283.282 -372.028 -283.282 -12305.3 -24.7644 -370.424 -0.994066 -13969.7 GPRESSURE: 2918400 793.047 -189.224 -218.743 -271.964 205.092 217.829 -255.031 192.609 -1685.51 PRESSAVG: 2918400 904.824 -60.8383 -97.9245 -60.8383 462.53 97.8691 -100.624 122.333 -1317.93 GPRESSAVG: 2918400 906.818 -53.9023 -96.8604 -52.9551 451.097 92.7632 -89.7586 122.736 -1317.31 ENERGY: 2918400 6480.3606 12359.9261 5025.4837 239.1927 -113765.8585 1219.0233 1.8949 0.0000 35179.3859 -53260.5914 308.2199 -88439.9772 -53075.7355 308.8377 -12597.1761 -229.1242 454060.6059 16.4743 13.5335 SMD 2918500 -23.0653 -5.54023 -23.5519 0 0 -17.724 PRESSURE: 2918500 -11199.6 -299.151 -84.9953 -299.151 -11724.7 -411.751 -71.0978 -397.779 -13595.4 GPRESSURE: 2918500 951.641 -120.697 -90.9826 -270.319 602.401 -19.0588 -145.328 89.0619 -1425.17 PRESSAVG: 2918500 856.758 -69.5367 -53.9303 -69.5367 608.934 -21.3148 -50.029 -3.60806 -1374.18 GPRESSAVG: 2918500 853.774 -58.7206 -53.5289 -71.7286 608.699 -22.2051 -50.4788 11.7743 -1372.64 ENERGY: 2918500 6336.4053 12217.6491 5013.5064 248.3067 -113212.9698 941.9863 1.1407 0.0000 35278.5129 -53175.4624 309.0884 -88453.9753 -52990.1665 308.8739 -12173.2087 42.9564 455107.1461 30.5033 29.9439 SMD 2918600 -22.9958 -5.57367 -23.7318 0 0 -5.29098 PRESSURE: 2918600 -10722.7 -214.927 -312.36 -214.927 -11303.1 231.484 -302.041 241.206 -12960.7 GPRESSURE: 2918600 1177.68 -32.1917 -15.7049 -325.528 794.547 172.36 -210.048 201.842 -781.883 PRESSAVG: 2918600 863.041 -88.1261 3.79529 -88.1261 421.729 102.781 12.7533 112.811 -1324.76 GPRESSAVG: 2918600 860.82 -97.8828 9.90102 -93.6383 424.093 106.476 6.20473 100.691 -1330.44 ENERGY: 2918600 6304.9359 12305.0520 4985.9685 234.3201 -113414.2707 1150.9486 1.0876 0.0000 35232.9507 -53199.0073 308.6892 -88431.9580 -53008.8965 308.8229 -11662.1580 396.7829 455371.8208 -13.3287 -15.1746 SMD 2918700 -23.4267 -5.33709 -23.8255 0 -0 1.14533 PRESSURE: 2918700 -11934 -16.7554 131.076 -16.7554 -11574.9 -150.109 131.604 -138.986 -13245.5 GPRESSURE: 2918700 308.244 44.1933 41.1419 -120.164 138.142 -126.229 -32.0239 121.82 -1413.01 PRESSAVG: 2918700 723.977 -47.831 93.0153 -47.831 517.458 59.6799 96.1304 71.0803 -1325.19 GPRESSAVG: 2918700 733.701 -54.6211 81.4313 -37.9325 513.029 49.9565 100.039 73.0911 -1322.58 ENERGY: 2918700 6438.3118 12287.2173 5050.7008 242.8967 -113237.4629 959.0580 0.8927 0.0000 35182.6183 -53075.7673 308.2482 -88258.3856 -52890.7555 308.4293 -12251.4461 -322.2084 456742.7817 -27.9182 -25.2842 SMD 2918800 -23.0277 -5.8097 -23.9861 0 -0 12.2385 PRESSURE: 2918800 -10781 -144.163 625.968 -144.163 -11573.4 117.383 626.539 134.724 -13472.7 GPRESSURE: 2918800 1191.51 -124.454 511.332 -178.269 584.154 206.438 234.338 285.164 -1280.97 PRESSAVG: 2918800 717.323 -33.443 77.6097 -33.443 570.052 2.00438 80.6116 13.9718 -1290.79 GPRESSAVG: 2918800 718.116 -21.289 80.5787 -41.327 573.566 0.500014 71.8599 18.9785 -1285.32 ENERGY: 2918800 6301.9021 12264.1756 5019.0097 262.7025 -113399.1874 1118.5431 1.2514 0.0000 35355.2339 -53076.3692 309.7606 -88431.6030 -52887.2197 309.2818 -11942.3503 164.9004 456195.1039 -1.1371 2.1198 SMD 2918900 -23.1521 -5.79704 -23.5171 0 0 -20.4225 PRESSURE: 2918900 -11329.6 213.44 127.427 213.44 -11789.4 20.5816 138.619 36.3291 -13657.1 GPRESSURE: 2918900 863.438 66.5143 -55.4231 29.0519 581.087 -22.3355 67.7565 76.1469 -1736.6 PRESSAVG: 2918900 730.909 37.5346 101.582 37.5346 560.162 57.9624 105.309 70.2645 -1271.87 GPRESSAVG: 2918900 726.889 28.0653 110.94 47.7405 569.998 68.538 105.147 61.8592 -1274.63 ENERGY: 2918900 6336.7510 12183.3288 4961.6128 240.4366 -113250.2112 1024.9908 2.4319 0.0000 35355.8951 -53144.7642 309.7664 -88500.6593 -52951.1596 309.1488 -12258.6951 -97.3581 457031.0142 6.4000 7.4183 SMD 2919000 -23.1262 -5.79467 -22.9442 0 0 -60.2908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2919000 -11456.8 -48.9998 209.715 -48.9998 -11868.1 -233.967 222.203 -213.268 -14188.6 GPRESSURE: 2919000 729.325 -5.80398 -96.0813 -162.892 240.527 -65.3627 -64.3299 -45.964 -2095.36 PRESSAVG: 2919000 793.216 -7.62175 13.9947 -7.62175 522.525 86.8257 22.9609 107.013 -1267.88 GPRESSAVG: 2919000 787.287 -8.40263 8.97432 -9.90067 509.977 80.8638 22.9342 106.229 -1268.62 TIMING: 2919000 CPU: 67908.9, 0.0231927/step Wall: 67908.9, 0.0231927/step, 19.8491 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2919000 6474.8434 12199.4995 4985.6711 244.0954 -113440.9960 1168.5692 1.7959 0.0000 35240.4855 -53126.0360 308.7552 -88366.5215 -52927.1731 309.2718 -12504.5249 -375.1696 457537.3606 15.9551 9.5481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2919000 WRITING COORDINATES TO DCD FILE AT STEP 2919000 WRITING COORDINATES TO RESTART FILE AT STEP 2919000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2919000 FINISHED WRITING RESTART VELOCITIES SMD 2919100 -23.0446 -5.55971 -23.1111 0 0 -48.7695 PRESSURE: 2919100 -10680.5 77.8241 -104.873 77.8241 -11598.7 -277.857 -103.257 -255.075 -12961.1 GPRESSURE: 2919100 1329.51 4.33965 -46.4201 18.0199 649.449 -238.035 -53.8186 -66.93 -814.372 PRESSAVG: 2919100 781.141 -37.6761 30.7965 -37.6761 426.537 59.1554 34.9785 81.0337 -1285.21 GPRESSAVG: 2919100 786.5 -36.7375 30.7954 -41.5447 435.797 66.6962 35.0156 80.0508 -1278.82 ENERGY: 2919100 6359.0511 12136.3773 5001.3027 252.2553 -113487.8779 1509.9801 1.7275 0.0000 35095.4130 -53131.7709 307.4842 -88227.1839 -52943.0640 308.7265 -11746.7776 388.1964 456915.4292 -25.8428 -18.8420 SMD 2919200 -23.0099 -5.66026 -22.9266 0 0 -61.6533 PRESSURE: 2919200 -11278.8 334.223 -150.404 334.223 -12046.7 -335.224 -147.169 -319.366 -13589.6 GPRESSURE: 2919200 589.375 261.885 -75.0937 330.371 473.201 -229.332 101.88 -272.415 -1604.65 PRESSAVG: 2919200 809.712 -14.6748 77.3409 -14.6748 433.102 -43.3788 79.2955 -23.9243 -1263.77 GPRESSAVG: 2919200 811.54 -17.7516 79.7579 -15.7674 433.168 -45.6625 93.9954 -25.1533 -1273.93 ENERGY: 2919200 6364.5915 12189.0520 4947.7017 240.6935 -113493.8787 1245.9215 1.3277 0.0000 35316.9078 -53187.6830 309.4248 -88504.5908 -52999.6049 308.1941 -12305.0114 -180.6915 457587.3489 -6.9850 -9.7401 SMD 2919300 -23.1869 -6.06815 -23.1676 0 0 -44.983 PRESSURE: 2919300 -10762.9 265.197 89.3699 265.197 -11958.1 121.948 102.629 133.868 -13279.4 GPRESSURE: 2919300 1233.17 103.378 53.0333 159.449 632.392 109.319 100.093 229.731 -1189.71 PRESSAVG: 2919300 767.026 -20.4682 23.4391 -20.4682 464.893 72.4251 32.0263 87.8468 -1238.58 GPRESSAVG: 2919300 761.152 -19.7554 24.6076 -12.0438 462.9 63.5426 21.626 95.7767 -1234.33 ENERGY: 2919300 6464.9119 12206.3701 4952.3646 247.1005 -113418.4041 1397.7057 1.1201 0.0000 35088.4569 -53060.3742 307.4232 -88148.8311 -52878.8918 309.0597 -12000.1567 225.2833 456504.6366 -2.2219 -3.4246 SMD 2919400 -23.1778 -6.38674 -23.5737 0 0 -16.8374 PRESSURE: 2919400 -11151.5 194.53 69.403 194.53 -11499.9 369.544 80.5667 377.542 -12893 GPRESSURE: 2919400 979.305 -84.3973 220.085 -171.081 668.352 243.379 194.248 328.957 -1056.03 PRESSAVG: 2919400 857.75 -14.4932 -33.0649 -14.4932 593.56 23.8213 -20.8842 30.9822 -1410.11 GPRESSAVG: 2919400 861.509 -9.63455 -33.2741 -15.1045 585.876 29.2 -23.0759 30.1198 -1407.82 ENERGY: 2919400 6358.7264 12430.3219 5008.8030 268.1762 -113376.5909 1150.9964 0.8291 0.0000 35085.1471 -53073.5909 307.3942 -88158.7380 -52885.0294 308.7672 -11848.1162 197.2074 457543.4636 13.7336 13.1873 SMD 2919500 -23.321 -6.50309 -24.072 0 -0 17.7171 PRESSURE: 2919500 -11196.7 368.965 -7.62843 368.965 -12134.8 375.787 8.91505 392.297 -13823.7 GPRESSURE: 2919500 733.327 -36.14 42.2754 186.726 43.7475 227.469 107.186 227.057 -1709.41 PRESSAVG: 2919500 807.154 21.5862 63.7341 21.5862 632.405 63.994 79.645 74.8954 -1387.83 GPRESSAVG: 2919500 800.506 15.3693 55.3152 23.1547 639.017 65.8805 80.5913 66.2636 -1388.07 ENERGY: 2919500 6402.7420 12139.4884 4995.6493 242.1529 -113463.0593 1213.7837 1.1312 0.0000 35355.5304 -53112.5814 309.7632 -88468.1118 -52926.0263 309.1193 -12385.0467 -310.7792 457440.9190 17.2421 17.1506 SMD 2919600 -23.0088 -6.60645 -23.9695 0 -0 10.5253 PRESSURE: 2919600 -11453.3 271.644 30.2679 271.644 -11370.9 -15.5629 43.6231 4.09636 -13005.6 GPRESSURE: 2919600 777.753 117.168 -38.2378 87.6685 827.677 -120.068 59.4761 -185.676 -1071.17 PRESSAVG: 2919600 820.231 99.2065 59.768 99.2065 617.975 72.8428 77.3322 93.8087 -1399.92 GPRESSAVG: 2919600 822.538 100.109 53.7303 99.246 619.185 66.4752 75.0787 94.3889 -1398.34 ENERGY: 2919600 6323.8858 12239.0641 4975.0123 256.9734 -113408.7321 1272.1792 1.5159 0.0000 35262.1469 -53077.9544 308.9450 -88340.1013 -52893.8776 309.0616 -11943.2724 178.0881 455984.7503 12.7624 14.4610 SMD 2919700 -23.1866 -6.28682 -23.7555 0 0 -4.4099 PRESSURE: 2919700 -11071.5 47.8194 -83.716 47.8194 -11658.3 369.435 -83.2967 397.817 -13062.4 GPRESSURE: 2919700 1165.13 -37.0837 -116.632 79.8652 788.708 285.951 -57.984 292.798 -678.938 PRESSAVG: 2919700 744.179 118.395 22.9419 118.395 551.039 51.1016 32.9947 75.21 -1341.22 GPRESSAVG: 2919700 749.274 113.999 34.6311 113.652 555.652 56.7369 39.8091 88.8945 -1340.95 ENERGY: 2919700 6404.3211 12236.1411 5015.7174 246.5107 -113648.4840 1359.6294 1.7174 0.0000 35273.4035 -53111.0433 309.0436 -88384.4468 -52927.6555 309.2295 -11930.7224 424.9655 455092.4485 -15.3355 -12.0085 SMD 2919800 -23.2745 -6.30003 -23.8638 0 -0 3.03981 PRESSURE: 2919800 -11562.1 -146.262 112.351 -146.262 -11331.4 567.359 123.885 583.842 -13123.9 GPRESSURE: 2919800 672.725 -114.564 126.395 -3.94867 971.841 534.015 233.219 371.812 -1203.91 PRESSAVG: 2919800 843.378 9.69928 -50.855 9.69928 560.947 132.514 -44.7371 153.908 -1397.28 GPRESSAVG: 2919800 832.221 26.8803 -50.5354 6.17028 557.138 132.911 -43.7993 136.143 -1388.97 ENERGY: 2919800 6378.3027 12288.4258 4999.0156 252.3551 -113562.1452 1062.8823 1.6594 0.0000 35304.4545 -53275.0498 309.3157 -88579.5043 -53088.1595 309.2704 -12005.7801 146.8839 455122.7864 2.3478 0.1301 SMD 2919900 -23.6249 -6.57768 -24.1018 0 -0 19.5106 PRESSURE: 2919900 -11990.7 163.07 -135.661 163.07 -12181.6 -9.43181 -130.734 1.68607 -14333.6 GPRESSURE: 2919900 242.664 112.112 -43.2184 74.8942 -86.3345 -87.907 64.7817 -110.016 -2181.4 PRESSAVG: 2919900 838.697 -4.66002 128.194 -4.66002 579.48 83.7681 133.583 98.6276 -1344.13 GPRESSAVG: 2919900 849.788 -8.27763 123.866 3.6365 577.679 80.4328 124.568 111.717 -1349.71 ENERGY: 2919900 6358.6140 12239.5617 5023.7482 264.3580 -113210.3980 822.7496 1.5261 0.0000 35195.5822 -53304.2582 308.3618 -88499.8404 -53118.9326 308.5135 -12835.2969 -675.0228 455538.1703 24.6809 25.9202 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2920000 -24.0473 -6.54743 -24.1088 0 -0 19.9247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2920000 -11533.8 174.994 292.605 174.994 -11549.3 1.86866 296.806 23.7596 -12784.1 GPRESSURE: 2920000 639.071 169.084 241.688 199.107 740.295 -76.4374 270.358 26.391 -865.86 PRESSAVG: 2920000 754.354 -40.5389 80.7912 -40.5389 498.187 20.1464 85.2179 37.4963 -1296.2 GPRESSAVG: 2920000 760.505 -44.8062 79.3965 -38.2274 495.201 27.9767 92.1454 31.4322 -1304.47 TIMING: 2920000 CPU: 67932.3, 0.023366/step Wall: 67932.3, 0.023366/step, 19.9909 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920000 6291.9357 12226.6338 5012.5799 245.1112 -113132.8049 1030.8657 2.8334 0.0000 34992.4704 -53330.3747 306.5823 -88322.8451 -53146.0423 307.4156 -11955.7379 171.1687 454912.2011 -14.5520 -16.2545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2920000 WRITING COORDINATES TO DCD FILE AT STEP 2920000 WRITING COORDINATES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART VELOCITIES SMD 2920100 -23.6193 -6.43432 -24.0324 0 -0 14.5496 PRESSURE: 2920100 -11661 211.591 330.715 211.591 -12276.1 263.366 344.554 276.724 -13054.3 GPRESSURE: 2920100 539.402 245.198 284.254 137.857 406.894 88.5388 363.951 179.861 -962.686 PRESSAVG: 2920100 711.507 -29.0249 220.327 -29.0249 563.346 32.6913 227.886 50.1589 -1308.66 GPRESSAVG: 2920100 715.229 -31.1771 223.7 -37.4909 570.309 27.7542 230.362 56.8486 -1312.38 ENERGY: 2920100 6327.4403 12221.7882 5008.5357 251.8691 -113649.1921 1248.0862 1.6591 0.0000 35236.9365 -53352.8769 308.7241 -88589.8135 -53161.6317 307.6960 -12330.4488 -5.4632 454460.5145 -11.2684 -8.9484 SMD 2920200 -23.2117 -6.14536 -23.8 0 0 -1.66921 PRESSURE: 2920200 -11218.4 177.064 278.483 177.064 -11498.3 162.462 285.205 175.955 -12908.1 GPRESSURE: 2920200 1226.24 148.145 338.329 7.81549 1181.08 178.868 228.174 52.9605 -750.339 PRESSAVG: 2920200 755.595 37.1835 192.607 37.1835 526.323 2.87758 203.113 17.3379 -1296.94 GPRESSAVG: 2920200 744.527 35.2856 197.64 37.9498 530.219 14.6564 192.119 7.56256 -1294.8 ENERGY: 2920200 6295.2621 12151.7567 5024.1197 259.6266 -113735.2706 1443.9810 1.7746 0.0000 35209.3283 -53349.4215 308.4822 -88558.7498 -53160.9577 309.1508 -11874.9545 552.3257 453946.4522 -5.0066 -6.6843 LDB: ============= START OF LOAD BALANCING ============== 67981.3 LDB: ============== END OF LOAD BALANCING =============== 67981.3 SMD 2920300 -23.5789 -6.39605 -23.6602 0 0 -11.4529 PRESSURE: 2920300 -11168.4 -116.53 239.556 -116.53 -11894.1 231.855 239.474 247.956 -13473 GPRESSURE: 2920300 1011.21 -17.3228 228.228 84.303 676.213 184.26 412.785 195.071 -1322.21 PRESSAVG: 2920300 830.473 38.0605 124.394 38.0605 500.456 95.7827 132.261 110.467 -1345.63 GPRESSAVG: 2920300 829.781 38.08 108.68 45.4492 496.987 81.6003 145.791 107.744 -1343.13 ENERGY: 2920300 6203.9587 12293.0712 5017.0354 269.6653 -113899.1225 1353.3706 2.6641 0.0000 35318.3747 -53440.9825 309.4376 -88759.3572 -53260.0801 307.8395 -12178.4749 121.7376 454660.7764 -4.9003 -5.4547 LDB: ============= START OF LOAD BALANCING ============== 67983.6 LDB: TIME 67983.6 LOAD: AVG 1.54944 MAX 1.59514 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26743 LDB: TIME 67983.6 LOAD: AVG 1.54944 MAX 1.59514 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26743 LDB: ============== END OF LOAD BALANCING =============== 67983.6 SMD 2920400 -23.33 -6.39866 -24.3247 0 -0 34.647 PRESSURE: 2920400 -11290.7 -191.841 36.0103 -191.841 -12024.8 -418.089 37.8197 -404.62 -14145.4 GPRESSURE: 2920400 905.29 18.8458 -27.5125 -118.363 477.701 -251.719 -80.199 -207.066 -1845.69 PRESSAVG: 2920400 825.254 30.7284 2.26383 30.7284 526.133 65.1229 2.43651 82.7588 -1393.37 GPRESSAVG: 2920400 827.42 36.7853 16.9535 34.6593 521.662 65.6011 0.0851184 89.3952 -1379.86 ENERGY: 2920400 6335.5854 12074.6038 5051.9213 252.9071 -113664.5084 1330.0621 1.5099 0.0000 35133.0818 -53484.8370 307.8142 -88617.9188 -53303.5881 308.0086 -12486.9649 -154.2319 455040.6288 -13.9932 -10.2581 SMD 2920500 -23.2048 -6.6545 -24.283 0 -0 31.683 PRESSURE: 2920500 -11329.4 -92.9539 15.9958 -92.9539 -11337.8 -97.8759 28.8687 -79.5825 -13493.9 GPRESSURE: 2920500 960.513 -123.168 -113.451 -151.257 777.016 132.326 -93.872 -3.23396 -1289.8 PRESSAVG: 2920500 832.205 35.9294 130.756 35.9294 663.813 75.2717 142.641 90.0947 -1387.15 GPRESSAVG: 2920500 836.075 26.6098 132.177 27.8626 658.062 83.9387 125.23 92.52 -1397.29 ENERGY: 2920500 6271.4837 12254.2760 5020.9876 258.2790 -113852.6356 1504.3934 2.6729 0.0000 35137.8260 -53402.7170 307.8558 -88540.5430 -53207.7877 308.3285 -12053.6842 149.2442 455111.8651 36.2892 32.2838 SMD 2920600 -23.1199 -6.55212 -24.1613 0 -0 23.1593 PRESSURE: 2920600 -11003.1 -133.951 -146.377 -133.951 -11148.4 -358.493 -146.901 -352.986 -13070 GPRESSURE: 2920600 1297.08 -200.02 -81.8279 -233.366 972.327 -320.108 49.9426 -384.658 -843.812 PRESSAVG: 2920600 746.377 54.6784 73.8924 54.6784 642.546 48.2592 79.865 58.4719 -1327.93 GPRESSAVG: 2920600 751.864 57.1602 67.2406 46.7837 636.127 47.1575 94.7072 41.7887 -1330.81 ENERGY: 2920600 6302.7006 12176.2253 5010.8203 233.6678 -113710.2728 1358.0996 1.7127 0.0000 35306.3282 -53320.7184 309.3321 -88627.0465 -53139.0338 308.3401 -11740.4816 475.1970 454948.7179 20.3318 19.0595 SMD 2920700 -23.0276 -6.20032 -24.0708 0 -0 16.8006 PRESSURE: 2920700 -12010.4 -34.1192 325.666 -34.1192 -11972 78.8556 331.884 87.0621 -13265.3 GPRESSURE: 2920700 396.512 50.6396 112.806 107.325 -32.5108 22.678 199.987 156.636 -1412.69 PRESSAVG: 2920700 746.464 -21.0686 133.59 -21.0686 644.122 -17.7222 134.274 -12.5377 -1309.97 GPRESSAVG: 2920700 739.234 -15.5353 136.906 -10.3476 642.921 -30.6554 141.757 2.55151 -1305.21 ENERGY: 2920700 6393.7946 12329.8420 4966.9084 259.0980 -113332.5102 1064.2657 1.4418 0.0000 34961.4280 -53355.7315 306.3103 -88317.1595 -53179.4518 308.4607 -12415.8981 -349.5640 456070.6120 26.8707 25.6474 SMD 2920800 -23.1152 -5.78296 -24.002 0 -0 11.9501 PRESSURE: 2920800 -11581.3 57.3085 656.123 57.3085 -10695.9 366.078 673.264 380.282 -12777.9 GPRESSURE: 2920800 776.153 -50.916 351.941 109.081 1043.54 112.606 328.578 55.3556 -1071 PRESSAVG: 2920800 764.595 -36.9536 218.92 -36.9536 497.626 -77.6864 231.948 -65.0394 -1296.95 GPRESSAVG: 2920800 769.7 -29.557 213.626 -39.821 502.945 -69.3039 229.899 -66.9152 -1301.22 ENERGY: 2920800 6319.0754 12232.1484 5006.1432 245.5826 -113662.3218 1353.9250 1.2553 0.0000 35163.3259 -53340.8660 308.0792 -88504.1919 -53151.6125 308.3290 -11685.0291 249.5635 456463.2284 -11.5765 -9.5247 SMD 2920900 -23.2785 -6.16679 -23.9602 0 -0 8.97343 PRESSURE: 2920900 -11900.5 -258.671 114.947 -258.671 -12300.7 473.86 124.583 481.028 -13469.8 GPRESSURE: 2920900 373.605 -144.238 43.7406 -268.539 -100.767 313.177 -125.757 133.986 -1796.71 PRESSAVG: 2920900 650.264 -59.8618 98.4999 -59.8618 567.101 -25.427 109.103 -13.6967 -1140.6 GPRESSAVG: 2920900 649.467 -60.9673 96.2796 -57.988 568.294 -27.7208 94.5247 1.01679 -1143.64 ENERGY: 2920900 6439.6388 12114.6433 5053.5572 246.8203 -113615.9429 1074.4752 0.9179 0.0000 35388.9677 -53296.9224 310.0561 -88685.8902 -53114.0060 308.6423 -12556.9994 -507.9578 456634.5044 25.5879 24.7086 SMD 2921000 -22.8345 -6.32546 -23.7803 0 0 -3.59248 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2921000 -11656.6 -326.32 185.597 -326.32 -11608.1 28.9055 207.67 32.0991 -13441.9 GPRESSURE: 2921000 923.939 -115.069 238.278 -287.289 590.283 132.274 201.002 29.6437 -1347.84 PRESSAVG: 2921000 698.398 -144.878 168.352 -144.878 359.259 -85.4214 182.55 -82.7168 -1129.19 GPRESSAVG: 2921000 692.273 -146.537 180.416 -146.453 363.251 -82.9125 191.928 -87.5615 -1122.12 TIMING: 2921000 CPU: 67955.4, 0.0231223/step Wall: 67955.4, 0.0231223/step, 19.776 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2921000 6335.8206 12251.1137 4984.7228 249.0794 -113031.0522 1010.0128 1.3727 0.0000 34993.1123 -53205.8180 306.5879 -88198.9303 -53027.2298 308.9223 -12235.5100 55.4600 455772.7347 -23.8445 -22.1973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2921000 WRITING COORDINATES TO DCD FILE AT STEP 2921000 WRITING COORDINATES TO RESTART FILE AT STEP 2921000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2921000 FINISHED WRITING RESTART VELOCITIES SMD 2921100 -23.2017 -6.41061 -23.336 0 0 -34.5285 PRESSURE: 2921100 -11519.7 -9.14767 175.756 -9.14767 -11519.3 -137.971 190.8 -143.286 -13210.4 GPRESSURE: 2921100 855.711 65.0382 506.83 189.54 755.257 -63.2883 221.686 -9.22198 -1155.44 PRESSAVG: 2921100 603.242 -84.6433 147.894 -84.6433 569.667 -52.1514 168.212 -52.5585 -1175.11 GPRESSAVG: 2921100 610.465 -85.9145 144.365 -86.4181 570.977 -57.5047 176.631 -46.1181 -1176.49 ENERGY: 2921100 6305.3671 12174.8345 5005.5018 237.7333 -113171.6844 1004.5123 1.3534 0.0000 35139.3169 -53303.0649 307.8688 -88442.3819 -53119.8832 307.6758 -12083.1154 151.8411 456681.3943 -0.7321 1.6513 SMD 2921200 -23.7061 -5.73002 -23.4244 0 0 -28.4577 PRESSURE: 2921200 -12034.1 -238.697 40.1261 -238.697 -11823.8 -109.842 38.4003 -113.601 -13889.5 GPRESSURE: 2921200 289.234 -108.812 133.742 -269.984 195.226 -84.5882 -7.67535 -6.39633 -1779.06 PRESSAVG: 2921200 701.468 -72.9118 206.494 -72.9118 493.525 -134.01 209.892 -138.345 -1203.88 GPRESSAVG: 2921200 692.869 -77.2232 195.756 -74.4171 495.579 -128.377 211.812 -159.141 -1202.24 ENERGY: 2921200 6291.1540 12235.5123 4986.3750 248.7272 -113435.2145 1086.2953 1.0561 0.0000 35219.4876 -53366.6070 308.5712 -88586.0946 -53179.5204 308.2214 -12582.4583 -431.5340 456580.5465 -2.9623 -4.5970 SMD 2921300 -23.5147 -5.4776 -23.0697 0 0 -53.1713 PRESSURE: 2921300 -10921 -163.996 181.907 -163.996 -10711.5 135.752 189.587 132.96 -13056.1 GPRESSURE: 2921300 1246.16 -239.507 256.301 -216.234 1087.56 110.846 142.425 214.034 -861.048 PRESSAVG: 2921300 821.117 -102.896 213.14 -102.896 478.655 -38.3861 216.826 -40.5721 -1257.06 GPRESSAVG: 2921300 818.159 -93.9198 221.859 -93.5759 480.806 -37.5932 210.694 -27.2071 -1257.29 ENERGY: 2921300 6261.9299 12164.0811 4949.2065 246.5810 -113574.9660 1378.3761 0.4906 0.0000 35104.3434 -53469.9575 307.5624 -88574.3009 -53291.6329 307.3650 -11562.8960 490.8937 455897.9254 14.2357 13.8920 SMD 2921400 -23.0668 -5.78709 -23.1589 0 0 -47.047 PRESSURE: 2921400 -11530.4 -182.281 288.745 -182.281 -11339.1 -447.986 293.882 -455.191 -13043.8 GPRESSURE: 2921400 836.902 -166.6 268.695 -139.955 645.121 -263.479 249.89 -284.097 -1023.11 PRESSAVG: 2921400 738.768 -214.973 247.484 -214.973 513.376 -135.932 256.624 -141.333 -1291.16 GPRESSAVG: 2921400 744.184 -218.748 239.924 -221.697 515.801 -144.45 250.153 -141.84 -1293.37 ENERGY: 2921400 6377.0928 12250.0732 4993.4072 249.4276 -113498.7254 1299.4194 0.5242 0.0000 35005.2303 -53323.5507 306.6941 -88328.7810 -53145.9655 307.7940 -11971.0914 152.9718 455697.5919 -13.0069 -11.1272 SMD 2921500 -23.2422 -6.17031 -23.3175 0 0 -36.0965 PRESSURE: 2921500 -11453.6 -483.764 185.733 -483.764 -11585.9 -422.817 180.548 -422.066 -13245 GPRESSURE: 2921500 703.313 -176.767 38.1802 -151.626 639.976 -352.899 110.954 -291.045 -1032.56 PRESSAVG: 2921500 824.05 -172.058 102.488 -172.058 488.614 -171.046 103.462 -172.182 -1399.1 GPRESSAVG: 2921500 827.942 -169.759 107.744 -176.313 477.834 -155.931 105.129 -177.312 -1393.96 ENERGY: 2921500 6329.5664 12244.1290 4952.4043 226.7352 -113221.3764 1186.6873 0.5241 0.0000 34847.6417 -53433.6884 305.3134 -88281.3301 -53247.9682 307.4444 -12094.8370 103.5759 456187.0283 -28.8104 -29.3936 SMD 2921600 -23.0987 -6.26102 -23.3056 0 0 -36.9874 PRESSURE: 2921600 -11762 -333.672 418.514 -333.672 -11974.3 -435.139 410.566 -432.305 -13633.5 GPRESSURE: 2921600 663.51 -265.816 13.1958 -298.441 208.795 -226.496 63.3192 -218.188 -1416.57 PRESSAVG: 2921600 894.674 -106.817 200.39 -106.817 529.73 -115.975 195.371 -113.091 -1317.53 GPRESSAVG: 2921600 882.888 -113.475 195.788 -90.8498 532.223 -134.652 188.5 -108.018 -1320.34 ENERGY: 2921600 6334.4967 12309.0024 4976.2201 240.3807 -113317.2656 1131.3999 0.8527 0.0000 34967.7694 -53357.1438 306.3658 -88324.9132 -53164.8980 307.3714 -12456.6113 -181.4227 455578.9290 35.6259 31.5900 SMD 2921700 -23.5516 -6.17791 -23.4429 0 0 -27.5204 PRESSURE: 2921700 -10956.8 -286.025 633.134 -286.025 -11737 -185.179 627.734 -186.496 -13279.9 GPRESSURE: 2921700 1296.2 -191.219 433.038 60.8829 501.432 -98.1601 345.392 98.7277 -1078.07 PRESSAVG: 2921700 826.955 -157.94 142.753 -157.94 483.494 -152.789 136.601 -154.502 -1359.54 GPRESSAVG: 2921700 840.471 -156.656 140.773 -162.925 486.151 -148.512 147.278 -160.454 -1366.32 ENERGY: 2921700 6437.2889 12195.4346 4969.9260 240.9756 -113443.4577 1148.6025 0.8129 0.0000 35138.5599 -53311.8573 307.8622 -88450.4172 -53132.7189 308.3737 -11991.2472 239.8553 454467.1331 -16.3631 -13.2318 SMD 2921800 -23.5209 -5.78246 -23.6129 0 0 -15.7812 PRESSURE: 2921800 -11804.3 -225.682 237.137 -225.682 -11220 -349.693 238.292 -353.277 -13905.8 GPRESSURE: 2921800 439.432 -7.68267 71.2199 -172.162 443.052 -249.857 58.1391 -72.0939 -1633.8 PRESSAVG: 2921800 1017.34 -148.909 55.3585 -148.909 398.423 -19.7993 54.9016 -20.1461 -1372.47 GPRESSAVG: 2921800 1009.02 -148.049 63.6943 -149.789 399.221 -10.3403 57.4446 -17.6624 -1362.67 ENERGY: 2921800 6249.2023 12154.1898 4998.4406 243.5639 -113147.6425 880.9649 1.0772 0.0000 35349.5697 -53270.6339 309.7109 -88620.2037 -53078.1147 308.3603 -12310.0116 -250.4390 455683.2692 14.4312 15.1911 SMD 2921900 -23.0462 -5.76525 -23.3929 0 0 -31.1354 PRESSURE: 2921900 -10888.2 -247.977 132.724 -247.977 -11855.1 -621.62 141.397 -624.94 -13036.8 GPRESSURE: 2921900 993.354 -355.472 43.0589 -293.453 22.2003 -284.133 -84.8034 -137.036 -1115.02 PRESSAVG: 2921900 931 -119.783 109.239 -119.783 407.131 -21.385 114.716 -24.4154 -1327.96 GPRESSAVG: 2921900 935.654 -115.375 95.2855 -138.594 409.029 -35.8589 109.205 -18.8184 -1326.29 ENERGY: 2921900 6288.6098 12255.8044 5023.5211 242.4917 -113436.3984 1176.8565 1.3785 0.0000 35269.9279 -53177.8087 309.0132 -88447.7366 -52995.9891 308.0131 -11926.7067 -33.1562 455668.8974 3.3910 6.1320 SMD 2922000 -22.9069 -5.78701 -23.6154 0 0 -15.7427 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2922000 -11271.2 60.8929 -70.5401 60.8929 -11562.2 -54.502 -60.8383 -50.7024 -13944.1 GPRESSURE: 2922000 995.027 -118.448 -129.516 -34.4422 356.488 -12.6476 -97.3632 -3.10656 -1860.09 PRESSAVG: 2922000 959.706 -131.783 220.969 -131.783 482.596 -151.924 232.021 -154.664 -1483.88 GPRESSAVG: 2922000 961.995 -126.057 220.916 -126.139 495.636 -137.11 228.359 -167.019 -1493.96 TIMING: 2922000 CPU: 67978.7, 0.0232581/step Wall: 67978.7, 0.0232581/step, 19.8857 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2922000 6348.2087 12189.4364 5037.4720 256.3657 -113186.0108 1008.1924 1.0348 0.0000 35166.6972 -53178.6035 308.1087 -88345.3007 -52999.1590 307.8736 -12259.1679 -169.5264 456082.3139 -13.8602 -12.1088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2922000 WRITING COORDINATES TO DCD FILE AT STEP 2922000 WRITING COORDINATES TO RESTART FILE AT STEP 2922000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2922000 FINISHED WRITING RESTART VELOCITIES SMD 2922100 -22.7799 -5.63521 -23.6556 0 0 -13.017 PRESSURE: 2922100 -11582.2 -210.794 -241.275 -210.794 -11342.1 -261.026 -234.639 -258.047 -14099.2 GPRESSURE: 2922100 941.426 -184.251 -128.791 -230.766 925.171 -14.1348 -53.5306 -141.428 -1678.26 PRESSAVG: 2922100 960.964 -135.745 -41.8402 -135.745 503.499 -101.834 -34.3876 -96.4704 -1450.68 GPRESSAVG: 2922100 956.928 -138.775 -28.8685 -143.891 496.668 -100.972 -34.0858 -87.7216 -1447.26 ENERGY: 2922100 6371.6113 12286.0139 4984.6547 263.1439 -113363.3716 1153.3281 0.2130 0.0000 35108.0156 -53196.3910 307.5946 -88304.4066 -53012.9064 308.3317 -12341.1682 62.7785 456327.4791 4.5933 2.1102 SMD 2922200 -22.9753 -5.54205 -23.3684 0 0 -33.0431 PRESSURE: 2922200 -11691 -131.55 52.4472 -131.55 -12162.2 -321.775 67.1022 -318.266 -14103.8 GPRESSURE: 2922200 897.334 -213.821 219.826 -61.1369 186.31 -208.046 46.0057 -217.385 -1644.36 PRESSAVG: 2922200 863.617 -111.411 196.437 -111.411 515.645 -10.0626 205.695 -4.55426 -1357.08 GPRESSAVG: 2922200 869.968 -118.011 190.258 -89.3114 508.904 -10.0654 218.317 -8.8108 -1357.99 ENERGY: 2922200 6264.8524 12290.8830 4966.1714 267.4105 -113205.2006 984.1123 0.3402 0.0000 35219.4841 -53211.9467 308.5712 -88431.4308 -53017.4057 308.7235 -12652.3150 -186.9049 456659.7987 7.3922 6.9596 SMD 2922300 -22.7172 -5.1574 -23.5029 0 0 -23.7673 PRESSURE: 2922300 -11399.9 -71.7017 97.7898 -71.7017 -11829.3 -165.586 101.323 -159.6 -13651.7 GPRESSURE: 2922300 706.948 -319.968 140.215 -246.294 518.969 -27.7995 209.761 -172.443 -1375.74 PRESSAVG: 2922300 828.764 -219.459 78.2189 -219.459 454.162 -182.052 87.1575 -179.102 -1296.31 GPRESSAVG: 2922300 819.953 -218.661 83.6178 -222.006 448.511 -189.896 77.471 -174.287 -1302.49 ENERGY: 2922300 6319.4630 12333.2377 5067.1110 244.2592 -113182.1096 1113.7845 0.4835 0.0000 34937.7670 -53166.0037 306.1030 -88103.7707 -52979.3551 308.5711 -12293.6500 -49.9406 456814.4935 -4.4614 -11.3421 SMD 2922400 -23.0874 -5.09399 -23.2696 0 0 -40.0487 PRESSURE: 2922400 -11602.5 -46.4284 236.491 -46.4284 -12097.4 -360.621 234.807 -348.104 -14057.8 GPRESSURE: 2922400 241.159 116.854 172.287 107.204 163.103 -256.116 45.1678 -226.384 -1911.89 PRESSAVG: 2922400 770.192 -166.324 88.4355 -166.324 439.178 -149.244 86.5151 -139.837 -1238.26 GPRESSAVG: 2922400 760.803 -160.198 92.4013 -164.991 442.483 -140.752 88.2385 -140.442 -1230.32 ENERGY: 2922400 6364.4557 12135.9958 5029.2921 254.2148 -113094.7587 923.0251 1.4209 0.0000 35281.5860 -53104.7683 309.1153 -88386.3544 -52921.8804 308.5078 -12585.9120 -502.5434 457653.8299 -9.6294 -9.0130 SMD 2922500 -23.3372 -5.24121 -23.2014 0 0 -44.8562 PRESSURE: 2922500 -10703.8 -307 415.982 -307 -11844.3 -254.562 401.018 -241.397 -13148.7 GPRESSURE: 2922500 1001.77 -127.587 423.051 -153.42 530.242 -332.424 208.18 -111.364 -959.853 PRESSAVG: 2922500 694.702 -101.777 83.616 -101.777 585.571 -124.075 76.2047 -110.797 -1266.5 GPRESSAVG: 2922500 707.292 -103.695 83.7876 -107.465 584.57 -126.93 69.9814 -111.778 -1272 ENERGY: 2922500 6368.0996 12212.4288 5012.7499 232.7984 -113508.0658 1301.9732 1.8841 0.0000 35334.8236 -53043.3081 309.5817 -88378.1317 -52859.0288 309.4361 -11898.9542 190.7183 455795.2941 4.5923 6.6192 SMD 2922600 -22.8445 -5.8325 -23.092 0 0 -52.5278 PRESSURE: 2922600 -10601.2 -177.922 221.314 -177.922 -11229.6 -96.1547 225.494 -102.466 -13142.8 GPRESSURE: 2922600 1087.16 -115.763 81.9072 -383.751 908.369 -112.561 201.423 39.3261 -1024.21 PRESSAVG: 2922600 795.738 -226.597 65.5448 -226.597 502.322 -39.8996 62.1456 -35.7083 -1299.05 GPRESSAVG: 2922600 794.529 -233.447 62.6063 -222.654 508.709 -43.4988 75.3562 -31.9202 -1303.93 ENERGY: 2922600 6252.5073 12256.7293 5020.6152 260.1060 -113023.1305 1124.7001 0.3360 0.0000 34971.5276 -53136.6090 306.3988 -88108.1366 -52947.2588 308.2217 -11657.8463 323.7740 456214.9669 -0.3284 -0.2295 SMD 2922700 -22.9835 -5.90865 -23.2417 0 0 -42.1968 PRESSURE: 2922700 -11086.7 -832.398 172.006 -832.398 -11644.3 -389.345 181.085 -403.555 -13455.4 GPRESSURE: 2922700 993.332 -430.624 117.881 -541.735 619.4 -402.362 141.777 -245.68 -1371.21 PRESSAVG: 2922700 827.314 -149.987 83.7096 -149.987 547.352 -51.4987 85.858 -63.1563 -1378.85 GPRESSAVG: 2922700 832.437 -144.007 85.1747 -161.544 538.383 -46.548 76.3963 -73.9416 -1364.97 ENERGY: 2922700 6340.6245 12239.0912 5020.4022 238.1211 -112976.6111 956.9217 1.0601 0.0000 35008.4024 -53171.9879 306.7218 -88180.3903 -52981.4725 307.4988 -12062.1256 80.5075 455753.1237 -1.3946 1.9499 SMD 2922800 -22.95 -5.96808 -23.6481 0 0 -14.029 PRESSURE: 2922800 -11092.6 -274.367 354.536 -274.367 -12116.5 -294.58 371.378 -306.84 -13587.4 GPRESSURE: 2922800 1018.6 0.699888 207.299 -41.4239 328.954 -156.521 267.7 8.63046 -1497.7 PRESSAVG: 2922800 858.505 -15.2898 104.065 -15.2898 410.308 -116.018 115.664 -130.155 -1276.57 GPRESSAVG: 2922800 856.118 -14.8877 98.3406 -5.48428 412.462 -121.118 116.847 -125.946 -1280.2 ENERGY: 2922800 6315.1105 12159.6877 4950.6907 219.1743 -113156.2646 1040.9504 0.7098 0.0000 35247.3531 -53222.5882 308.8154 -88469.9412 -53040.8337 308.1599 -12265.5077 -50.0487 455272.8137 -2.5866 -3.8737 SMD 2922900 -23.1815 -6.30473 -23.7013 0 0 -10.4034 PRESSURE: 2922900 -11470.4 -456.969 105.994 -456.969 -12118 -308.276 117.51 -314.037 -13597.8 GPRESSURE: 2922900 622.822 -321.687 -24.6507 -182.557 146.485 -15.4061 -25.2781 -50.3579 -1307.25 PRESSAVG: 2922900 936.165 -126.07 153.74 -126.07 410.999 -67.6849 166.886 -75.2486 -1294.15 GPRESSAVG: 2922900 937.569 -122.749 162.375 -133.736 412.724 -60.6276 158.738 -73.0049 -1304.99 ENERGY: 2922900 6400.9626 12269.4975 5033.3413 241.0297 -113633.4733 1237.5711 0.6384 0.0000 35259.1166 -53191.3161 308.9185 -88450.4327 -53004.4390 308.3090 -12395.3821 -179.3156 454913.7601 17.6715 15.0997 SMD 2923000 -23.3043 -6.07652 -23.3827 0 0 -32.6051 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2923000 -11987.1 -49.084 410.409 -49.084 -11871.5 -392.017 418.215 -403.912 -13620 GPRESSURE: 2923000 453.536 -67.3672 291.717 -100.983 312.853 -134.129 484.28 -126.835 -1506.88 PRESSAVG: 2923000 799.634 -49.0869 155.858 -49.0869 467.084 -90.5738 165.988 -99.4564 -1260.54 GPRESSAVG: 2923000 803.601 -60.9888 143.147 -51.6829 462.149 -96.1231 179.58 -90.1261 -1246.27 TIMING: 2923000 CPU: 68002, 0.0233074/step Wall: 68002, 0.0233074/step, 19.9213 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2923000 6393.2955 12182.8847 5038.9861 239.4353 -113295.4379 1042.0488 0.5438 0.0000 35255.7737 -53142.4700 308.8892 -88398.2437 -52957.4489 308.6903 -12492.8687 -246.8305 455399.0679 2.0586 6.4948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2923000 WRITING COORDINATES TO DCD FILE AT STEP 2923000 WRITING COORDINATES TO RESTART FILE AT STEP 2923000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2923000 FINISHED WRITING RESTART VELOCITIES SMD 2923100 -23.2154 -6.15727 -22.8778 0 0 -67.7549 PRESSURE: 2923100 -10762.7 -516.767 159.629 -516.767 -11405.5 27.3035 169.099 16.6425 -13011.2 GPRESSURE: 2923100 1269.03 -379.981 136.842 -175.714 777.786 -0.738206 219.334 6.05087 -969.273 PRESSAVG: 2923100 765.974 -138.74 202.886 -138.74 580.46 -189.707 208.257 -200.805 -1364.08 GPRESSAVG: 2923100 762.511 -133.074 215.501 -136.775 580.96 -194.754 210.396 -198.708 -1363.63 ENERGY: 2923100 6340.6724 12299.5753 4956.9953 255.8567 -113327.9849 1190.0699 1.1182 0.0000 35166.8344 -53116.8627 308.1099 -88283.6971 -52926.1467 308.7380 -11726.4637 359.1827 454571.0958 -5.8820 -6.7188 SMD 2923200 -23.3312 -6.205 -22.9831 0 0 -60.507 PRESSURE: 2923200 -11554.1 -27.4327 236.786 -27.4327 -10979.5 -100.869 244.498 -108.735 -13923.5 GPRESSURE: 2923200 955.219 -56.1169 100.648 -157.112 1019.61 -243.083 198.928 -61.0913 -1430.53 PRESSAVG: 2923200 871.294 -51.5716 244.139 -51.5716 557.075 -97.6946 254.489 -108.716 -1477.2 GPRESSAVG: 2923200 875.665 -50.2971 238.752 -37.3548 558.556 -93.534 248.758 -119.902 -1479.63 ENERGY: 2923200 6272.5401 12249.1921 5007.2623 240.6914 -113582.0931 1278.6869 1.0227 0.0000 35407.4485 -53125.2491 310.2180 -88532.6976 -52933.1098 308.8592 -12152.3643 181.4342 455242.3259 -16.2766 -15.1357 SMD 2923300 -23.1143 -5.88834 -22.7735 0 0 -75.1444 PRESSURE: 2923300 -11183.4 -196.585 -36.5807 -196.585 -10861.2 -362.138 -33.2634 -375.944 -13552.1 GPRESSURE: 2923300 975.373 -293.412 -99.4514 -283.597 1011.74 -231.356 -65.0094 -193.654 -1210.04 PRESSAVG: 2923300 820.568 -78.6082 148.932 -78.6082 613.499 -67.26 153.571 -78.5352 -1447.41 GPRESSAVG: 2923300 821.082 -81.6671 144.129 -95.4391 613.19 -74.7124 149.575 -72.9948 -1451.1 ENERGY: 2923300 6327.9745 12308.4081 5012.8732 249.1159 -113462.6249 1309.6520 1.6939 0.0000 35175.3410 -53077.5662 308.1845 -88252.9072 -52896.0230 308.7627 -11865.5463 259.0253 455889.0998 -4.4488 -5.6110 SMD 2923400 -23.0874 -5.42487 -22.9456 0 0 -63.2563 PRESSURE: 2923400 -11868.2 199.027 198.176 199.027 -12324.2 15.1831 202.875 1.31063 -14151.1 GPRESSURE: 2923400 262.67 -44.0204 49.5785 -107.033 -142.589 -86.5826 297.137 52.2398 -2011.31 PRESSAVG: 2923400 874.138 -1.70866 179.118 -1.70866 567.441 13.2143 183.055 1.14191 -1445.26 GPRESSAVG: 2923400 875.097 -2.08835 179.577 1.25509 567.505 22.1649 190.116 -3.96771 -1443.99 ENERGY: 2923400 6453.8020 12367.5839 4988.6103 233.9880 -113221.4818 992.6551 1.4273 0.0000 35168.5388 -53014.8763 308.1249 -88183.4151 -52831.2180 309.7260 -12781.1772 -630.4086 455295.5045 -1.2261 -0.4612 SMD 2923500 -23.1442 -5.79145 -23.0339 0 0 -57.1899 PRESSURE: 2923500 -11907.4 107.266 78.0489 107.266 -11541.4 -115.796 96.6817 -120.836 -13613.6 GPRESSURE: 2923500 462.053 76.6975 27.9381 -69.7019 555.523 -9.05248 -97.7169 75.6077 -1367.31 PRESSAVG: 2923500 809.257 9.16352 103.902 9.16352 569.367 40.9539 116.764 32.2856 -1433.86 GPRESSAVG: 2923500 801.398 12.1005 105.543 7.55154 577.784 42.2407 118.636 30.6989 -1435.12 ENERGY: 2923500 6364.8571 12352.8195 4991.0082 245.6894 -113296.0242 1068.8293 1.1513 0.0000 35267.6482 -53004.0213 308.9932 -88271.6695 -52816.1668 309.9380 -12354.1508 -116.5789 454977.7396 -18.4121 -18.6471 SMD 2923600 -23.1133 -5.89702 -23.4821 0 0 -26.1186 PRESSURE: 2923600 -11734.4 275.49 46.1317 275.49 -11433.7 -140.701 65.807 -155.05 -13882.1 GPRESSURE: 2923600 691.358 118.209 34.6966 5.24296 318.712 8.24229 -37.8023 -56.84 -1790.6 PRESSAVG: 2923600 842.526 59.091 101.855 59.091 639.925 10.7423 119.214 -1.62717 -1481.69 GPRESSAVG: 2923600 841.383 53.3642 101.195 60.2794 640.377 16.0052 110.466 -0.992749 -1481.31 ENERGY: 2923600 6430.4147 12341.0632 4981.1886 254.5288 -113366.2115 1114.7405 1.0509 0.0000 35220.0951 -53023.1297 308.5766 -88243.2248 -52837.2229 309.3469 -12350.0865 -260.1765 455858.7809 0.2540 0.1503 SMD 2923700 -23.3745 -5.7405 -23.6497 0 0 -14.5447 PRESSURE: 2923700 -11261 -92.5938 32.5289 -92.5938 -11672.4 -257.307 54.0253 -267.489 -13602.8 GPRESSURE: 2923700 952.159 -262.345 -24.3058 -109.42 444.893 -145.46 -18.0293 -456.666 -1447.78 PRESSAVG: 2923700 687.029 0.432974 63.7802 0.432974 583.383 -18.321 80.7697 -30.2572 -1343.44 GPRESSAVG: 2923700 695.603 6.91024 65.1818 -2.23263 581.675 -22.1947 85.702 -36.184 -1341.3 ENERGY: 2923700 6388.6957 12236.0561 5007.0708 256.5608 -113257.6934 1141.3153 0.9920 0.0000 35191.6722 -53035.3306 308.3275 -88227.0027 -52847.9373 309.3196 -12178.7331 -16.9092 456291.1393 -24.3415 -21.3401 SMD 2923800 -23.2823 -5.73305 -23.7101 0 0 -10.4165 PRESSURE: 2923800 -11556.7 8.47646 191.525 8.47646 -11691.2 -246.01 193.274 -246.009 -13469.3 GPRESSURE: 2923800 855.759 -284.576 30.4766 -140.765 681.247 -63.3936 109.825 -108.708 -1332.02 PRESSAVG: 2923800 826.258 47.7234 86.4258 47.7234 482.776 -71.3381 100.607 -74.5553 -1343.3 GPRESSAVG: 2923800 818.917 42.5101 81.6997 48.1763 482.066 -80.6341 101.485 -76.8961 -1338.2 ENERGY: 2923800 6357.3830 12351.9003 4953.2170 244.5252 -113221.4661 1046.4077 0.7910 0.0000 35294.1742 -52973.0677 309.2256 -88267.2419 -52781.0255 309.0693 -12239.0432 68.3301 454685.4103 -11.4217 -12.4051 SMD 2923900 -23.0313 -6.341 -23.7081 0 0 -10.6228 PRESSURE: 2923900 -11371.1 -90.6672 175.044 -90.6672 -11794.7 -424.937 178.552 -428.581 -13773.1 GPRESSURE: 2923900 906.845 -159.892 24.8529 -130.48 509.306 -202.444 -80.4941 -195.341 -1285.73 PRESSAVG: 2923900 852.26 36.5738 102.58 36.5738 558.823 -58.7388 103.215 -59.2255 -1446.36 GPRESSAVG: 2923900 856.017 32.9367 103.014 40.1823 548.303 -60.8543 91.1925 -39.1204 -1440.4 ENERGY: 2923900 6331.5651 12291.8419 4969.4764 243.2242 -113163.0641 1026.6491 1.3302 0.0000 35404.5964 -52894.3808 310.1931 -88298.9772 -52709.4539 309.9350 -12312.9563 43.4742 454406.5258 -11.7599 -12.0277 SMD 2924000 -22.8466 -6.16873 -23.6753 0 0 -12.9723 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2924000 -11304.9 153.243 -123.366 153.243 -12326.7 -138.646 -113.737 -135.427 -13420.3 GPRESSURE: 2924000 879.537 9.35559 -291.833 -31.9834 178.391 -131.304 -199.079 90.9183 -1468.18 PRESSAVG: 2924000 885.127 -98.6466 55.193 -98.6466 462.882 -101.172 62.8544 -101.224 -1345.52 GPRESSAVG: 2924000 884.081 -92.594 55.5709 -101.092 464.258 -92.2737 74.7464 -110.695 -1361.46 TIMING: 2924000 CPU: 68025.4, 0.0234013/step Wall: 68025.4, 0.0234013/step, 19.9952 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2924000 6416.5227 12266.9732 5033.2916 274.4635 -112993.3350 855.8748 2.3499 0.0000 35260.3834 -52883.4759 308.9295 -88143.8593 -52698.7831 310.2005 -12350.6404 -136.7518 455181.8495 0.8306 -4.3743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2924000 WRITING COORDINATES TO DCD FILE AT STEP 2924000 WRITING COORDINATES TO RESTART FILE AT STEP 2924000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2924000 FINISHED WRITING RESTART VELOCITIES SMD 2924100 -23.2789 -6.33143 -23.454 0 0 -28.4164 PRESSURE: 2924100 -11351.6 -39.401 208.825 -39.401 -12138.1 -353.879 215.057 -349.943 -13311.7 GPRESSURE: 2924100 701.436 -112.665 254.196 9.8003 202.296 -342.427 -18.077 -200.216 -1274.6 PRESSAVG: 2924100 944.558 -17.0479 47.6643 -17.0479 356.388 -66.1813 55.4403 -62.8279 -1345.93 GPRESSAVG: 2924100 946.074 -23.263 48.001 -17.1758 361.331 -64.5795 45.9453 -72.2656 -1344.29 ENERGY: 2924100 6457.0521 12234.6346 5029.5658 251.3278 -113183.4418 996.9625 1.7753 0.0000 35363.1170 -52849.0067 309.8296 -88212.1237 -52662.3830 309.8841 -12267.1543 -123.6236 455220.3064 -14.9957 -12.2948 SMD 2924200 -23.4297 -6.43047 -23.6071 0 0 -17.8494 PRESSURE: 2924200 -11143.8 54.4575 -28.9448 54.4575 -11699.9 -324.872 -23.1968 -328.404 -13466.4 GPRESSURE: 2924200 970.963 10.8421 -244.964 104.638 197.97 80.3747 -83.7947 33.7843 -1372.32 PRESSAVG: 2924200 960.411 -42.1523 69.148 -42.1523 474.702 -139.897 73.3284 -140.304 -1388.73 GPRESSAVG: 2924200 952.99 -32.8221 71.8391 -41.156 473.512 -143.738 74.5726 -138.699 -1385.19 ENERGY: 2924200 6461.0224 12217.8314 5016.9161 247.3032 -113036.2424 991.1759 1.2633 0.0000 35189.8353 -52910.8948 308.3115 -88100.7301 -52724.7568 309.8275 -12103.3634 -67.7946 455116.7087 15.4610 13.7718 LDB: ============= START OF LOAD BALANCING ============== 68074.4 LDB: ============== END OF LOAD BALANCING =============== 68074.4 SMD 2924300 -23.2912 -6.07337 -23.6578 0 0 -14.3967 PRESSURE: 2924300 -11467.4 -330.311 386.956 -330.311 -11311.7 -376.435 387.127 -373.363 -13628.4 GPRESSURE: 2924300 785.59 -129.707 158.104 -177.445 722.501 -108.83 202.71 -163.204 -1377.52 PRESSAVG: 2924300 942.615 -4.46014 138.356 -4.46014 607.062 -116.532 141.862 -116.595 -1492.19 GPRESSAVG: 2924300 952.015 -8.80076 140.153 -2.00145 606.592 -111.018 141.333 -106.117 -1491.37 ENERGY: 2924300 6359.4324 12298.5103 4976.5857 251.2363 -113000.6980 1038.7640 2.9254 0.0000 35185.8178 -52887.4261 308.2763 -88073.2439 -52702.9151 308.6984 -12135.8164 43.5236 455217.0678 19.1625 22.4121 LDB: ============= START OF LOAD BALANCING ============== 68076.8 LDB: TIME 68076.8 LOAD: AVG 1.5404 MAX 1.57561 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25752 LDB: TIME 68076.8 LOAD: AVG 1.5404 MAX 1.57561 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25752 LDB: ============== END OF LOAD BALANCING =============== 68076.8 SMD 2924400 -23.1341 -6.19063 -23.9172 0 -0 3.557 PRESSURE: 2924400 -11421.7 367.099 134.74 367.099 -11830 26.3818 129.723 32.2249 -13187.7 GPRESSURE: 2924400 613.476 228.385 277.442 492.834 402.634 -141.052 72.7609 66.7001 -1284.02 PRESSAVG: 2924400 856.683 4.43455 30.9274 4.43455 568.372 -22.4459 27.5078 -19.1543 -1481.04 GPRESSAVG: 2924400 858.205 9.52629 26.2441 3.67136 569.019 -32.0541 34.4883 -22.5744 -1482.18 ENERGY: 2924400 6320.8238 12164.0025 5020.0433 248.3887 -112725.4889 891.7535 3.4399 0.0000 35220.3297 -52856.7076 308.5786 -88077.0372 -52661.9300 308.9892 -12146.4740 -89.3025 456277.5100 -18.6616 -18.3180 SMD 2924500 -22.878 -6.49691 -24.6012 0 -0 51.0107 PRESSURE: 2924500 -11226.7 -202.86 245.343 -202.86 -11745.4 -284.269 237.768 -280.153 -14231.8 GPRESSURE: 2924500 756.306 -236.528 68.6636 -354.88 499.355 -402.172 74.8742 -140.103 -2041.83 PRESSAVG: 2924500 967.753 5.16584 151.122 5.16584 529.79 -125.443 145.522 -121.197 -1482.06 GPRESSAVG: 2924500 962.152 -4.38355 155.898 2.48018 536.071 -125.72 133.932 -126.641 -1482.76 ENERGY: 2924500 6313.5447 12194.8722 5073.8806 254.0293 -112838.3007 848.8158 2.1251 0.0000 35271.6980 -52879.3351 309.0287 -88151.0331 -52690.9052 309.1401 -12401.3183 -262.0554 455615.3411 5.1598 5.1548 SMD 2924600 -23.3587 -6.75943 -24.7759 0 -0 63.0822 PRESSURE: 2924600 -11919.3 34.7002 402.636 34.7002 -11902 -222.912 395.158 -218.731 -13838.3 GPRESSURE: 2924600 443.444 -60.4028 380.832 -123.752 357.376 34.7733 149.497 -163.247 -1524.74 PRESSAVG: 2924600 938.069 29.3876 77.5977 29.3876 481.102 -94.232 69.9907 -91.5105 -1412.2 GPRESSAVG: 2924600 937.959 31.0544 65.5793 28.7843 480.25 -90.6598 84.8064 -84.8552 -1413.02 ENERGY: 2924600 6442.0543 12158.2877 4989.3991 238.0918 -113133.4964 1115.1736 1.7764 0.0000 35289.5984 -52899.1151 309.1855 -88188.7135 -52719.7689 308.5386 -12553.1965 -241.3080 455739.9334 2.3231 1.7286 SMD 2924700 -23.2669 -6.67894 -24.6188 0 -0 52.0976 PRESSURE: 2924700 -11219.7 17.2148 262.779 17.2148 -11764.1 -311.315 258.435 -292.616 -13761.3 GPRESSURE: 2924700 908.223 46.6106 163.749 -99.0988 309.33 67.9689 -34.0894 9.43133 -1303.4 PRESSAVG: 2924700 922.125 17.946 102.422 17.946 534.996 -140.07 93.7658 -125.821 -1419.48 GPRESSAVG: 2924700 929.1 28.9924 118.876 25.2519 532.16 -138.279 79.9243 -119.486 -1415.59 ENERGY: 2924700 6484.4212 12195.0197 5018.4212 249.2773 -113099.3080 1136.0591 1.6519 0.0000 35135.3780 -52879.0794 307.8343 -88014.4574 -52696.2695 309.9853 -12248.3823 -28.6145 455758.5636 12.5456 15.2243 SMD 2924800 -22.9896 -6.46459 -24.5525 0 -0 47.4193 PRESSURE: 2924800 -11035.8 90.5428 120.697 90.5428 -11314.4 -492.326 120.812 -484.204 -13199.3 GPRESSURE: 2924800 766.476 -39.0899 -27.1497 52.6989 617.879 -217.74 -16.439 -246.921 -1107.03 PRESSAVG: 2924800 782.521 -17.9262 183.629 -17.9262 499.163 -92.8469 183.542 -79.5852 -1293.18 GPRESSAVG: 2924800 773.903 -25.4255 179.235 -14.9278 498.543 -96.5971 195.62 -79.497 -1294.91 ENERGY: 2924800 6321.9094 12270.8717 4980.8384 243.6814 -113274.5582 1367.9169 1.4780 0.0000 35204.0796 -52883.7828 308.4363 -88087.8624 -52704.0246 309.4882 -11849.8659 92.4412 455873.8668 -3.8324 -7.4869 SMD 2924900 -23.1239 -6.70784 -24.4428 0 -0 39.7252 PRESSURE: 2924900 -11294.2 206.138 -39.7592 206.138 -11312.1 -194.435 -31.9518 -186.859 -13577 GPRESSURE: 2924900 885.375 113.395 -72.8845 145.57 820.222 -174.508 -3.00979 -140.079 -1261.44 PRESSAVG: 2924900 775.593 41.1532 145.895 41.1532 655.274 -114.689 150.185 -105.621 -1495.4 GPRESSAVG: 2924900 783.434 57.4789 145.596 33.6132 661.232 -103.032 150.783 -109.331 -1497.07 ENERGY: 2924900 6279.6460 12323.0548 5020.1293 252.7196 -113252.8371 1140.7183 2.1695 0.0000 35425.2751 -52809.1246 310.3742 -88234.3997 -52620.0452 310.2466 -12061.1215 148.0512 455322.0108 -21.5118 -17.4694 SMD 2925000 -22.9119 -6.5283 -23.9031 0 -0 2.16028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2925000 -10890.7 83.263 131.079 83.263 -11186.3 -67.7496 133.053 -61.2825 -13692.6 GPRESSURE: 2925000 1090.81 125.016 90.0532 176.255 846.561 -189.892 253.533 -311.982 -1380.15 PRESSAVG: 2925000 742.734 44.8374 88.8256 44.8374 624.436 -25.2266 95.6185 -16.1445 -1400.84 GPRESSAVG: 2925000 745.527 34.3024 87.0034 46.3242 624.478 -31.5573 85.2567 -20.3925 -1400.6 TIMING: 2925000 CPU: 68048.8, 0.0234183/step Wall: 68048.8, 0.0234183/step, 20.0032 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2925000 6341.7058 12187.3227 5061.5691 246.9059 -113290.0500 1300.6953 1.9764 0.0000 35300.2973 -52849.5776 309.2792 -88149.8749 -52657.6214 309.7625 -11923.2162 185.7388 455136.3947 -11.2230 -10.1967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2925000 WRITING COORDINATES TO DCD FILE AT STEP 2925000 WRITING COORDINATES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART VELOCITIES SMD 2925100 -22.8294 -6.2991 -23.3384 0 0 -37.1415 PRESSURE: 2925100 -11660.7 48.5028 -134.27 48.5028 -12065.6 188.068 -135.756 199.408 -14034.6 GPRESSURE: 2925100 343.772 172.363 31.4416 -23.0946 83.5477 155.191 -160.408 238.824 -1735.85 PRESSAVG: 2925100 727.025 36.2477 -10.209 36.2477 639.721 -15.9265 -10.0102 -7.34469 -1290.33 GPRESSAVG: 2925100 722.881 23.9952 -15.5025 41.7385 631.583 -24.5903 -4.05945 -9.93219 -1294.48 ENERGY: 2925100 6333.6837 12166.7353 5010.2922 236.0229 -113179.6993 1137.8141 1.4148 0.0000 35378.4288 -52915.3075 309.9638 -88293.7363 -52724.1950 309.5981 -12586.9797 -436.1759 455677.3076 25.4731 19.9957 SMD 2925200 -23.1189 -6.05314 -23.6214 0 0 -17.5497 PRESSURE: 2925200 -11293.4 -110.788 177.594 -110.788 -11934.6 75.7061 181.732 82.351 -13356.2 GPRESSURE: 2925200 879.323 46.3743 150.119 -57.8608 539.953 285.825 308.083 -21.3178 -1360.56 PRESSAVG: 2925200 768.363 3.09512 131.14 3.09512 556.99 -41.6954 136.982 -30.3447 -1397.04 GPRESSAVG: 2925200 764.403 8.14577 138.35 -1.10361 563.962 -36.5548 138.29 -28.0813 -1392.07 ENERGY: 2925200 6362.5645 12228.8446 4984.0367 255.3702 -113065.9085 1104.2172 1.3274 0.0000 35291.4936 -52838.0544 309.2021 -88129.5480 -52645.0560 309.2597 -12194.7617 19.5723 456445.9432 -23.8953 -21.2358 SMD 2925300 -23.1577 -6.12494 -24.3511 0 -0 33.0823 PRESSURE: 2925300 -11370 190.288 167.86 190.288 -12165 67.1302 169.595 70.0045 -13104.5 GPRESSURE: 2925300 576.58 236.597 43.8825 241.797 281.954 -3.92226 73.8069 -18.2595 -1368.63 PRESSAVG: 2925300 759.971 37.2038 57.1923 37.2038 531.136 -83.2635 56.9291 -78.3864 -1227.75 GPRESSAVG: 2925300 760.446 42.3872 50.4781 35.287 530.286 -72.514 60.9645 -82.5495 -1228.52 ENERGY: 2925300 6361.3457 12103.8498 4972.0856 257.9521 -113260.2263 1206.5491 1.3488 0.0000 35460.1078 -52896.9874 310.6794 -88357.0952 -52705.7158 310.2755 -12213.1645 -170.0333 456431.2259 21.1195 20.7377 SMD 2925400 -22.7975 -6.22378 -24.3765 0 -0 34.7772 PRESSURE: 2925400 -11412.2 83.5916 60.386 83.5916 -11749.6 -1.11951 66.2077 -6.65567 -12886.7 GPRESSURE: 2925400 881.807 132.448 -84.3972 83.4563 407.751 129.44 22.9362 -193.291 -853.693 PRESSAVG: 2925400 783.882 -31.5208 48.9785 -31.5208 468.583 14.7871 53.8322 13.9884 -1292.86 GPRESSAVG: 2925400 785.568 -24.8815 46.3387 -34.4822 461.488 1.50986 47.4134 4.92392 -1293.38 ENERGY: 2925400 6246.4338 12371.9642 5050.5251 257.2893 -113395.7384 1222.7292 1.4938 0.0000 35399.4796 -52845.8233 310.1482 -88245.3029 -52655.7159 309.8166 -12016.1604 145.2883 455617.5073 -13.4646 -15.4421 SMD 2925500 -22.7085 -6.19748 -24.1873 0 -0 21.56 PRESSURE: 2925500 -11353.1 -222.925 -179.959 -222.925 -11287.3 70.6003 -179.949 71.6623 -13059.4 GPRESSURE: 2925500 940.904 -84.9941 -221.778 41.0776 928.98 55.8738 -52.4643 -148.566 -815.787 PRESSAVG: 2925500 669.806 64.2425 43.1664 64.2425 482.507 9.21123 45.9854 4.83223 -1216.18 GPRESSAVG: 2925500 682.483 58.2224 43.4256 73.2862 474.127 8.14218 52.177 10.985 -1222.82 ENERGY: 2925500 6352.9842 12277.4073 4991.9559 264.5565 -113153.4812 1264.3305 0.4617 0.0000 35238.8689 -52762.9163 308.7411 -88001.7851 -52583.0507 310.0494 -11899.9663 351.3658 455783.6617 -21.2886 -22.0688 SMD 2925600 -22.8353 -5.87176 -24.4496 0 -0 39.7136 PRESSURE: 2925600 -11431.5 90.5757 -176.744 90.5757 -12125.7 410.65 -179.212 407.504 -13464.4 GPRESSURE: 2925600 756.084 85.2422 -263.167 148.26 223.887 284.719 -226.976 248.726 -1461.93 PRESSAVG: 2925600 766.376 -16.5997 -27.0302 -16.5997 500.645 -36.3479 -28.6487 -35.457 -1232.83 GPRESSAVG: 2925600 742.969 -20.8143 -15.9534 -18.7912 513.934 -29.0236 -35.3928 -38.1702 -1220.02 ENERGY: 2925600 6281.0050 12249.9605 4989.3138 263.1208 -113024.3298 1150.9856 0.2834 0.0000 35286.3162 -52803.3446 309.1568 -88089.6608 -52616.2627 309.5343 -12340.5477 -160.6533 455881.8362 11.3984 12.2958 SMD 2925700 -23.0031 -6.09575 -24.2917 0 -0 28.6706 PRESSURE: 2925700 -11127.1 58.2836 175.937 58.2836 -11863 -75.3953 160.977 -64.2381 -13036.4 GPRESSURE: 2925700 802.452 -135.878 -88.7396 99.8736 452.712 -82.9414 -161.346 -187.094 -1037.65 PRESSAVG: 2925700 713.388 -29.6619 48.0837 -29.6619 458.754 29.4018 41.9155 31.8967 -1138.88 GPRESSAVG: 2925700 717.934 -25.8016 37.6475 -20.723 455.011 24.0965 39.9157 41.6439 -1143.24 ENERGY: 2925700 6337.6757 12223.6880 5028.6603 240.8871 -113149.1420 1115.4655 1.6922 0.0000 35309.4812 -52891.5920 309.3597 -88201.0732 -52702.9803 310.2525 -12008.8321 72.5055 456342.6149 11.0855 9.9017 SMD 2925800 -22.7809 -5.58184 -24.4752 0 -0 41.3524 PRESSURE: 2925800 -11106 133.163 71.7716 133.163 -11981.2 224.95 62.4747 225.57 -13128.9 GPRESSURE: 2925800 1028.63 90.0248 -41.6505 59.8977 434.161 252.633 -57.9083 192.635 -999.971 PRESSAVG: 2925800 735.528 -80.653 21.2994 -80.653 462.182 69.1925 10.2277 75.3369 -1208.41 GPRESSAVG: 2925800 743.043 -77.5856 24.1054 -97.3722 464.277 71.6904 15.7995 79.367 -1210.69 ENERGY: 2925800 6323.6315 12414.5947 5012.7275 260.0873 -113234.0709 1167.2070 1.4093 0.0000 35154.8076 -52899.6060 308.0046 -88054.4136 -52712.3925 310.0137 -12072.0492 154.2729 455432.5678 -3.5677 -1.1226 SMD 2925900 -22.8975 -5.65869 -23.6885 0 0 -13.3769 PRESSURE: 2925900 -11725.8 41.2491 154.188 41.2491 -11120.6 -323.486 146.36 -326.505 -13243.4 GPRESSURE: 2925900 449.734 63.7938 195.177 27.9329 822.983 -227.7 -34.2974 -63.3427 -1124.73 PRESSAVG: 2925900 719.137 5.82036 -17.5006 5.82036 389.246 74.0293 -27.9364 71.9078 -1193 GPRESSAVG: 2925900 719.139 10.9835 -14.3135 0.752635 393.468 74.6898 -21.1416 57.8405 -1192.84 ENERGY: 2925900 6401.9450 12245.1842 5013.7398 228.4900 -113300.2987 1163.7577 0.7373 0.0000 35305.8260 -52940.6187 309.3277 -88246.4446 -52752.6889 309.7341 -12029.9487 49.3274 455385.4908 -28.2051 -26.7431 SMD 2926000 -22.8871 -5.66219 -23.4834 0 0 -27.6945 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2926000 -11466 -132.366 3.9015 -132.366 -11818.6 175.304 6.04852 168.317 -13627.7 GPRESSURE: 2926000 609.611 113.064 -26.4907 -34.5273 465.358 161.892 113.151 278.988 -1515.79 PRESSAVG: 2926000 699.523 24.1178 21.3255 24.1178 721.869 48.0563 16.7736 42.3787 -1427.69 GPRESSAVG: 2926000 699.527 17.1888 15.0896 33.0828 709.188 46.2505 14.0434 42.4683 -1425.03 TIMING: 2926000 CPU: 68072.1, 0.023333/step Wall: 68072.1, 0.023333/step, 19.9238 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2926000 6292.4380 12270.4805 4988.3077 242.7947 -113235.6445 1236.2929 0.6669 0.0000 35253.2928 -52951.3709 308.8674 -88204.6637 -52766.6043 310.4733 -12304.0839 -146.9391 455570.3084 -2.1000 -5.4393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2926000 WRITING COORDINATES TO DCD FILE AT STEP 2926000 WRITING COORDINATES TO RESTART FILE AT STEP 2926000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2926000 FINISHED WRITING RESTART VELOCITIES SMD 2926100 -22.8092 -5.2407 -23.7174 0 0 -11.5029 PRESSURE: 2926100 -11765.1 363.359 -97.3222 363.359 -12097 73.3498 -90.2544 75.8876 -13004.9 GPRESSURE: 2926100 768.356 300.648 129.682 112.878 290.231 308.294 -13.4402 47.1405 -770.593 PRESSAVG: 2926100 671.483 109.211 34.8601 109.211 510.827 113.397 42.4912 109.548 -1220.78 GPRESSAVG: 2926100 679.459 109.104 40.375 109.789 514.134 121.458 39.2044 117.222 -1218.11 ENERGY: 2926100 6242.0812 12325.0038 5026.9479 254.8429 -113522.3525 1267.2927 0.6498 0.0000 35416.8969 -52988.6373 310.3008 -88405.5342 -52806.7490 310.4387 -12288.9942 95.9982 454783.9986 -12.8220 -8.1711 SMD 2926200 -22.7786 -5.68676 -23.6914 0 0 -13.3784 PRESSURE: 2926200 -12031.5 -234.213 -53.8007 -234.213 -11547.9 706.09 -28.2235 709.87 -12849.5 GPRESSURE: 2926200 676.777 -143.582 -30.1239 35.4711 735.87 477.943 -46.9393 454.351 -930.774 PRESSAVG: 2926200 705.846 -25.2964 32.9284 -25.2964 415.76 108.792 50.7382 112.276 -1175.97 GPRESSAVG: 2926200 704.452 -23.8459 32.5143 -33.3201 428.053 100.252 43.4489 108.964 -1193.11 ENERGY: 2926200 6310.4125 12381.7516 5017.8798 247.5705 -113566.1961 1387.3947 1.8746 0.0000 35324.9738 -52894.3386 309.4955 -88219.3124 -52712.2976 309.9460 -12142.9724 160.6243 454756.8455 -18.1207 -20.2003 SMD 2926300 -22.7408 -5.75433 -24.0401 0 -0 10.7793 PRESSURE: 2926300 -11847 46.8819 -239.89 46.8819 -12495.9 98.8525 -237.3 95.6587 -13395.5 GPRESSURE: 2926300 651.655 53.7266 -194.071 60.2198 97.929 24.53 -202.837 85.824 -1264.18 PRESSAVG: 2926300 734.726 -15.9442 -14.5182 -15.9442 590.908 91.1352 -1.94082 91.0085 -1175.38 GPRESSAVG: 2926300 732.189 -17.1864 -13.0087 -13.886 570.435 88.5157 2.61724 93.814 -1163.72 ENERGY: 2926300 6362.4630 12341.1035 5016.6061 233.7660 -113546.1457 1318.2716 0.9391 0.0000 35362.2067 -52910.7897 309.8217 -88272.9963 -52717.0607 309.9528 -12579.4711 -171.5317 454899.4903 50.0836 46.3007 SMD 2926400 -23.019 -5.74053 -23.6991 0 0 -12.9848 PRESSURE: 2926400 -11484.4 -161.78 -198.07 -161.78 -11985.9 204.706 -185.463 191.738 -12856.7 GPRESSURE: 2926400 934.04 -97.804 106.546 -208.661 386.651 94.6835 29.8298 59.658 -931.953 PRESSAVG: 2926400 751.882 -35.5106 -63.2484 -35.5106 469.121 155.606 -54.6568 147.759 -1267.29 GPRESSAVG: 2926400 741.228 -37.1005 -65.2547 -35.1688 484.06 169.512 -46.1469 145.505 -1264.82 ENERGY: 2926400 6336.9718 12477.4327 4968.1949 248.8523 -113301.7345 1234.6638 1.5532 0.0000 35145.1922 -52888.8735 307.9203 -88034.0657 -52700.7192 309.4684 -12109.0044 129.5796 455356.3701 -15.4278 -13.1778 SMD 2926500 -22.8897 -5.66642 -24.2173 0 -0 22.9523 PRESSURE: 2926500 -11089.5 -92.7432 -123.696 -92.7432 -11113 -67.9227 -127.367 -65.6954 -12601.1 GPRESSURE: 2926500 1217.46 -93.3066 -14.9835 -26.9623 947.669 -99.4395 -171.939 -93.129 -708.35 PRESSAVG: 2926500 735.919 -64.0425 -99.2566 -64.0425 483.175 106.455 -99.2456 102.8 -1208.52 GPRESSAVG: 2926500 736.494 -65.2153 -94.6769 -59.9133 479.228 100.211 -104.467 111.719 -1210.48 ENERGY: 2926500 6365.2833 12341.9026 4939.6766 266.0278 -113411.2610 1236.1610 0.3386 0.0000 35407.1386 -52854.7325 310.2153 -88261.8712 -52668.7434 310.9056 -11601.2137 485.5926 455158.0417 3.5251 1.7474 SMD 2926600 -22.639 -6.05492 -24.0617 0 -0 12.0708 PRESSURE: 2926600 -11936.9 233.706 -64.885 233.706 -12401.4 160.796 -70.3958 155.633 -13539.2 GPRESSURE: 2926600 418.016 55.8144 -80.1393 -2.91417 -48.531 102.119 -117.507 209.709 -1392.91 PRESSAVG: 2926600 730.307 -109.19 -20.5446 -109.19 518.424 197.472 -25.0778 196.767 -1239.47 GPRESSAVG: 2926600 735.746 -110.806 -27.5364 -114.297 522.249 194.752 -35.5047 181.408 -1241.35 ENERGY: 2926600 6507.0151 12233.2403 4976.8341 231.3127 -113320.1563 1072.0346 0.5247 0.0000 35307.3092 -52991.8856 309.3407 -88299.1948 -52814.7496 309.9888 -12625.8352 -341.1429 456134.2319 3.0879 5.5487 SMD 2926700 -23.0762 -6.2148 -24.1353 0 -0 17.1151 PRESSURE: 2926700 -11291.4 121.399 -257.927 121.399 -12332.5 451.983 -269.5 437.471 -13507.5 GPRESSURE: 2926700 616.909 -15.6947 -33.0594 113.295 -144.773 211.479 -128.442 122.293 -1469.23 PRESSAVG: 2926700 807.25 -33.5416 -51.0865 -33.5416 470.996 176.934 -60.565 167.366 -1229.81 GPRESSAVG: 2926700 800.465 -34.0965 -49.7315 -33.7593 468.584 171.681 -58.4099 180.85 -1224.43 ENERGY: 2926700 6339.8425 12358.7817 5029.7143 254.2938 -113249.2713 930.1918 0.9601 0.0000 35245.7720 -53089.7151 308.8015 -88335.4872 -52911.6856 309.7198 -12377.1611 -332.3631 456230.1521 16.1460 14.8730 SMD 2926800 -23.2623 -6.3816 -24.1154 0 -0 15.6582 PRESSURE: 2926800 -11434.3 87.005 -151.104 87.005 -11793.8 399.125 -167.418 386.995 -13168.4 GPRESSURE: 2926800 548.418 -38.4519 -173.56 50.0845 606.965 35.5463 -122.813 209.864 -1170.38 PRESSAVG: 2926800 721.496 -59.6795 -70.8692 -59.6795 473.947 142.997 -84.4759 131.345 -1224.95 GPRESSAVG: 2926800 722.372 -60.0783 -68.1258 -53.9646 469.066 148.327 -74.7679 123.078 -1228.79 ENERGY: 2926800 6412.1205 12120.4403 4991.8122 249.4908 -113469.8317 1374.6146 1.7611 0.0000 35196.1983 -53123.3938 308.3672 -88319.5921 -52939.5235 308.6424 -12132.1622 -4.9998 455321.4286 -9.8356 -12.4497 SMD 2926900 -23.3446 -5.8744 -24.4705 0 -0 40.2657 PRESSURE: 2926900 -11603.6 -230.322 138.861 -230.322 -11782.2 -153.711 135.937 -165.413 -13096.1 GPRESSURE: 2926900 656.51 -158.467 149.2 -370.84 533.613 -128.171 72.7387 -169.67 -1266.15 PRESSAVG: 2926900 740.29 -25.2982 11.9325 -25.2982 411.542 12.4098 3.75734 0.691678 -1188.63 GPRESSAVG: 2926900 742.926 -20.1837 15.4782 -24.3644 418.442 15.9513 -3.37877 1.48469 -1189 ENERGY: 2926900 6397.5053 12282.1929 4969.8075 256.0850 -113417.6195 1201.8033 1.1673 0.0000 35232.0352 -53077.0229 308.6812 -88309.0581 -52896.2105 308.9632 -12160.6504 -25.3431 456527.0329 -12.2659 -9.2114 SMD 2927000 -23.3183 -5.84991 -24.067 0 -0 12.1608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2927000 -11066.7 389.003 -95.8519 389.003 -12017.1 49.1368 -85.2416 32.5169 -13000.5 GPRESSURE: 2927000 978.321 285.046 -45.2523 230.07 269.208 -53.6536 148.567 -37.8983 -974.521 PRESSAVG: 2927000 789.224 5.41495 122.755 5.41495 369.583 80.2716 130.682 65.6988 -1237.46 GPRESSAVG: 2927000 791.473 -3.4208 110.227 12.4279 368.016 75.7314 135.633 67.4101 -1239.8 TIMING: 2927000 CPU: 68095.4, 0.0233213/step Wall: 68095.4, 0.0233213/step, 19.9073 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2927000 6343.0661 12290.4033 4961.6116 254.1302 -113189.2338 1084.0334 1.0497 0.0000 35160.9052 -53094.0344 308.0580 -88254.9396 -52909.2441 308.6970 -12028.1063 91.0027 456367.5679 -26.2172 -26.7690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2927000 WRITING COORDINATES TO DCD FILE AT STEP 2927000 WRITING COORDINATES TO RESTART FILE AT STEP 2927000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2927000 FINISHED WRITING RESTART VELOCITIES SMD 2927100 -23.2585 -6.07456 -23.5353 0 0 -24.8522 PRESSURE: 2927100 -11336.7 -202.449 -158.77 -202.449 -12314 96.7544 -148.8 100.9 -13409.4 GPRESSURE: 2927100 760.541 -140.619 89.4016 -198.239 166.391 -192.795 -267.845 -22.7981 -1169.22 PRESSAVG: 2927100 795.371 -89.0123 -37.8603 -89.0123 437.389 -25.2093 -25.9736 -31.1074 -1242.04 GPRESSAVG: 2927100 800.226 -78.9452 -24.7917 -90.5202 430.63 -21.7335 -26.717 -28.8432 -1239.66 ENERGY: 2927100 6450.4050 12430.8589 5000.9930 238.1233 -113621.8471 1403.1489 0.6006 0.0000 35014.3079 -53083.4095 306.7736 -88097.7173 -52901.1764 309.6172 -12353.3628 -80.7642 455117.6325 -3.0923 -2.9357 SMD 2927200 -23.73 -6.1047 -23.512 0 0 -26.542 PRESSURE: 2927200 -11636.6 -79.0063 -164.869 -79.0063 -11300.8 267.525 -166.124 274.205 -13382.9 GPRESSURE: 2927200 589.44 -255.581 -111.739 -52.7011 1195 191.759 -165.628 -37.1586 -1048.95 PRESSAVG: 2927200 830.762 -56.104 55.6454 -56.104 511.115 -47.1927 59.8662 -42.3826 -1240 GPRESSAVG: 2927200 824.749 -54.0985 51.4202 -59.4238 515.036 -48.9332 52.1183 -38.1076 -1239.45 ENERGY: 2927200 6312.5265 12235.2647 4988.3423 230.3707 -113649.0336 1376.4201 0.9974 0.0000 35426.5856 -53078.5263 310.3857 -88505.1119 -52897.2173 310.0361 -12106.7501 245.1635 455296.3881 33.9571 33.4459 SMD 2927300 -23.3671 -6.175 -23.5868 0 0 -21.4122 PRESSURE: 2927300 -11263.6 -86.1011 -242.508 -86.1011 -11198.3 21.2214 -250.932 23.6783 -13537.3 GPRESSURE: 2927300 885.995 -142.253 -345.758 -188.439 744.304 -194.557 -131.112 -19.4622 -1295.68 PRESSAVG: 2927300 784.271 -37.8113 37.8627 -37.8113 595.086 -32.8842 30.2393 -27 -1391.55 GPRESSAVG: 2927300 781.305 -50.5382 37.7155 -40.4253 592.965 -42.4502 30.4561 -28.5513 -1390.64 ENERGY: 2927300 6407.2495 12349.8768 4970.6269 243.9760 -113488.0267 1202.4357 1.2395 0.0000 35230.0602 -53082.5621 308.6639 -88312.6224 -52902.8590 309.7628 -11999.7322 111.5391 456199.0730 -4.0645 -5.4575 SMD 2927400 -23.2804 -6.214 -23.4772 0 0 -29.097 PRESSURE: 2927400 -11601.6 13.8993 -165.061 13.8993 -12084.9 -280.465 -158.569 -285.774 -13691.9 GPRESSURE: 2927400 713.17 58.5994 -8.27655 61.5918 335.855 -349.589 144.09 -151.185 -1510.6 PRESSAVG: 2927400 658.919 -55.9925 59.8815 -55.9925 586.416 -128.397 60.3516 -133.185 -1270.11 GPRESSAVG: 2927400 660.683 -47.2328 60.2684 -52.2092 582.639 -122.507 61.1024 -137.709 -1266.49 ENERGY: 2927400 6342.0002 12313.7977 4989.2567 226.9249 -113413.5152 1133.8953 1.1175 0.0000 35264.2966 -53142.2264 308.9638 -88406.5229 -52952.5284 309.4240 -12459.4699 -153.8585 455336.2833 -8.2571 -7.7217 SMD 2927500 -23.1776 -6.127 -23.3735 0 0 -36.3696 PRESSURE: 2927500 -11664.9 -134.343 317.889 -134.343 -11605.7 69.3102 317.394 56.3855 -13247.7 GPRESSURE: 2927500 522.284 -81.5178 323.687 -178.053 274.732 28.2795 252.476 62.711 -1343.14 PRESSAVG: 2927500 791.366 -26.5942 102.092 -26.5942 509.343 -139.847 104.429 -151.837 -1206.34 GPRESSAVG: 2927500 793.208 -31.9755 100.269 -21.382 509.608 -131.148 112.972 -158.466 -1210.38 ENERGY: 2927500 6440.3468 12286.4167 4926.5110 249.8128 -113415.6056 1257.1301 1.3342 0.0000 35157.7726 -53096.2815 308.0305 -88254.0540 -52911.7570 309.6028 -12172.7800 -182.0399 455823.6281 31.4564 30.8125 SMD 2927600 -23.53 -6.18605 -23.7822 0 0 -8.044 PRESSURE: 2927600 -11183.2 -317.659 403.896 -317.659 -11110 -377.918 399.201 -381.513 -12894.7 GPRESSURE: 2927600 1000.7 -330.708 404.123 -281.314 656.357 -297.456 324.202 -173.274 -1021.73 PRESSAVG: 2927600 800.508 -107.869 50.3014 -107.869 368.319 -83.2343 47.0031 -89.9551 -1274.44 GPRESSAVG: 2927600 796.815 -96.1312 52.4233 -118.807 374.119 -87.5446 44.2905 -88.5276 -1275.93 ENERGY: 2927600 6320.9870 12231.5877 5006.3313 243.9077 -113330.4619 1113.4611 0.7053 0.0000 35268.0442 -53145.4376 308.9967 -88413.4819 -52961.8083 309.4365 -11729.3253 211.7746 455758.6638 -35.2034 -34.9982 SMD 2927700 -23.8101 -6.38893 -23.9299 0 -0 2.14587 PRESSURE: 2927700 -11435.8 380.937 228.667 380.937 -11695.5 -135.021 217.839 -131.938 -14035.7 GPRESSURE: 2927700 809.492 295.483 228.346 259.694 518.515 -40.9202 258.569 -279.589 -1609.87 PRESSAVG: 2927700 845.534 -4.19789 52.9802 -4.19789 600.234 -116.387 45.9873 -114.606 -1368.67 GPRESSAVG: 2927700 852.995 -7.81157 53.5192 -5.71824 606.205 -116.559 39.0105 -118.695 -1367.85 ENERGY: 2927700 6424.8981 12340.3148 4978.4034 234.9372 -113519.9514 1190.4087 1.0879 0.0000 35222.7358 -53127.1655 308.5997 -88349.9013 -52942.0518 308.9625 -12389.0109 -93.9548 455188.7929 25.6978 30.4516 SMD 2927800 -23.1639 -6.22238 -23.7861 0 0 -7.91308 PRESSURE: 2927800 -11371.6 66.7484 78.1965 66.7484 -11963.6 -59.9103 85.959 -69.1912 -13660.4 GPRESSURE: 2927800 490.13 65.9814 143.463 -55.1086 452.297 91.3781 136.516 117.841 -1276.15 PRESSAVG: 2927800 703.256 15.408 33.3919 15.408 504.366 -14.6844 31.577 -17.4438 -1261.8 GPRESSAVG: 2927800 691.1 10.6651 37.1736 16.4447 504.525 -20.2023 27.9189 -9.56942 -1261.03 ENERGY: 2927800 6327.7817 12332.1297 4997.0119 250.5988 -113330.4844 1059.9006 1.5459 0.0000 35102.7828 -53258.7329 307.5488 -88361.5158 -53068.7339 308.8541 -12331.8986 -111.2421 455184.5548 -18.0581 -21.8016 SMD 2927900 -23.4864 -6.01876 -24.1087 0 -0 14.4291 PRESSURE: 2927900 -11153.6 223.437 231.49 223.437 -11585.5 -41.792 231.642 -48.9085 -13706.7 GPRESSURE: 2927900 1087.61 138.746 138.608 97.9135 750.197 -90.2156 95.6633 -113.6 -1453.85 PRESSAVG: 2927900 741.802 -13.4635 12.8157 -13.4635 475.593 -82.2538 14.6288 -89.3426 -1221.13 GPRESSAVG: 2927900 741.629 -11.7848 5.93319 -14.9906 472.519 -68.9201 14.3792 -96.049 -1216.83 ENERGY: 2927900 6362.7393 12353.5151 5002.9813 233.1946 -113765.5832 1348.3859 1.4296 0.0000 35191.6992 -53271.6382 308.3278 -88463.3374 -53084.6093 308.7919 -12148.5834 127.9836 454905.5907 -1.2459 -0.8944 SMD 2928000 -23.4742 -6.03312 -23.9885 0 -0 6.00647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2928000 -11445.2 371.085 -191.919 371.085 -11911.8 -24.0964 -180.706 -35.8926 -13912.4 GPRESSURE: 2928000 740.982 46.2838 -51.8973 57.7082 417.069 -73.7483 19.9343 -39.8532 -1627.41 PRESSAVG: 2928000 753.287 28.2476 89.7343 28.2476 511.165 -58.7722 93.0885 -66.6406 -1261.86 GPRESSAVG: 2928000 764.923 27.3904 99.2945 27.0076 507.333 -63.3659 96.562 -69.1686 -1263.31 TIMING: 2928000 CPU: 68118.8, 0.0233744/step Wall: 68118.8, 0.0233744/step, 19.9462 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2928000 6327.9858 12375.0782 4992.2157 245.8838 -113325.6829 1065.1267 1.0432 0.0000 35073.1301 -53245.2193 307.2890 -88318.3494 -53061.9609 308.2189 -12423.1449 -156.4542 455127.3547 0.8623 2.9817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2928000 WRITING COORDINATES TO DCD FILE AT STEP 2928000 WRITING COORDINATES TO RESTART FILE AT STEP 2928000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2928000 FINISHED WRITING RESTART VELOCITIES SMD 2928100 -22.887 -6.23124 -23.7513 0 0 -10.5409 PRESSURE: 2928100 -11637.1 147.299 230.804 147.299 -11086.6 -97.527 240.039 -105.834 -13715.1 GPRESSURE: 2928100 609.699 -143.324 111.933 59.9081 679.216 -61.0506 -30.8884 -129.735 -1374.37 PRESSAVG: 2928100 697.026 -42.0091 74.246 -42.0091 544.952 -36.6919 81.7171 -48.3571 -1264.28 GPRESSAVG: 2928100 690.802 -35.4401 75.9923 -40.9478 548.026 -39.3255 83.9487 -38.8291 -1265.84 ENERGY: 2928100 6340.9621 12259.1166 4977.4713 250.9164 -113518.1819 1280.5015 0.8365 0.0000 35112.6273 -53295.7502 307.6350 -88408.3775 -53108.4198 308.1330 -12146.2759 -28.4838 455063.3075 -7.4329 -9.0052 SMD 2928200 -22.9249 -6.32644 -23.8803 0 0 -1.64745 PRESSURE: 2928200 -11638.7 411.246 184.541 411.246 -10819.5 505.627 189.12 496.447 -13254.8 GPRESSURE: 2928200 453.172 400.585 27.7218 246.467 1016.24 453.086 52.9339 340.341 -943.142 PRESSAVG: 2928200 636.534 -24.9246 -6.33602 -24.9246 718.485 -24.1989 1.87948 -31.4806 -1330.64 GPRESSAVG: 2928200 637.981 -37.3565 -13.6431 -17.7682 714.271 -24.3798 1.5078 -28.7221 -1330.58 ENERGY: 2928200 6333.4956 12281.1392 4949.9456 233.0206 -113711.3823 1301.5922 0.5414 0.0000 35285.2996 -53326.3481 309.1478 -88611.6477 -53135.4870 308.0683 -11904.3216 175.4226 454940.3300 8.1264 7.2255 LDB: ============= START OF LOAD BALANCING ============== 68167.9 LDB: ============== END OF LOAD BALANCING =============== 68167.9 SMD 2928300 -22.8484 -6.17088 -23.704 0 0 -13.9634 PRESSURE: 2928300 -11585.9 -41.3968 268.87 -41.3968 -11290.1 133.095 274.166 124.535 -13949.5 GPRESSURE: 2928300 504.721 120.244 119.602 -96.7218 669.18 176.217 98.5411 208.479 -1270.07 PRESSAVG: 2928300 536.575 -58.1314 -33.3291 -58.1314 767.705 121.703 -27.4658 110.934 -1326.67 GPRESSAVG: 2928300 539.203 -53.6655 -36.9085 -60.8296 765.995 124.507 -34.4356 107.343 -1324.03 ENERGY: 2928300 6405.7767 12346.2573 4978.7407 253.8421 -113602.2034 1223.5949 0.5022 0.0000 35103.3009 -53290.1885 307.5533 -88393.4894 -53111.9500 308.7654 -12275.1846 -32.0558 455151.5624 -7.4620 -6.2761 LDB: ============= START OF LOAD BALANCING ============== 68170.3 LDB: TIME 68170.3 LOAD: AVG 1.54518 MAX 1.58528 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.263 LDB: TIME 68170.3 LOAD: AVG 1.54518 MAX 1.58528 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.263 LDB: ============== END OF LOAD BALANCING =============== 68170.3 SMD 2928400 -22.6736 -5.85255 -23.8621 0 0 -3.0487 PRESSURE: 2928400 -11545.9 197.501 -118.846 197.501 -11313.8 -123.605 -112.096 -132.028 -13852.5 GPRESSURE: 2928400 719.477 211.387 18.5379 220.08 948.639 2.97779 -92.3986 230.505 -1520.2 PRESSAVG: 2928400 749.312 -57.9539 -127.985 -57.9539 617.401 103.547 -128.035 95.6807 -1338.12 GPRESSAVG: 2928400 750.773 -52.2707 -115.453 -54.2807 631.621 103.476 -125.157 98.9982 -1342.02 ENERGY: 2928400 6368.1200 12176.4363 5064.2463 257.0465 -113506.1293 1218.0270 0.4282 0.0000 35173.3581 -53248.4668 308.1671 -88421.8249 -53064.7048 309.1727 -12237.4035 49.3068 455114.0870 9.5316 13.4574 SMD 2928500 -22.9778 -5.93084 -24.1946 0 -0 19.9827 PRESSURE: 2928500 -12075.9 -25.8303 -37.4081 -25.8303 -11558.2 -99.276 -30.3024 -104.98 -14078.3 GPRESSURE: 2928500 477.394 14.8868 13.8911 -200.821 666.882 109.998 101.109 206.5 -1818.93 PRESSAVG: 2928500 671.39 14.3585 -35.4683 14.3585 719.118 -24.1026 -27.278 -33.8021 -1321.04 GPRESSAVG: 2928500 670.607 15.0385 -53.4435 6.72056 712.195 -16.8295 -21.5351 -37.3358 -1328.81 ENERGY: 2928500 6515.3694 12141.7064 4992.2347 253.4628 -113358.4351 998.6963 0.4831 0.0000 35181.5649 -53274.9173 308.2390 -88456.4822 -53091.5039 308.6045 -12570.7997 -224.8832 454930.1424 23.1553 17.9990 SMD 2928600 -23.1112 -6.44005 -23.7891 0 0 -8.2596 PRESSURE: 2928600 -11527.2 39.9825 125.821 39.9825 -11539.9 82.1301 125.582 86.2141 -13765.1 GPRESSURE: 2928600 1025.04 -104.564 -23.3564 -176.231 645.208 199.124 184.437 174.234 -1191.93 PRESSAVG: 2928600 692.04 -161.126 -138.523 -161.126 601.014 60.6478 -136.59 59.7631 -1248.86 GPRESSAVG: 2928600 694.027 -167.269 -135.611 -155.382 595.421 48.4019 -124.129 59.3647 -1239.09 ENERGY: 2928600 6518.1791 12235.1398 4972.1109 248.2972 -113562.4247 1133.0764 0.3324 0.0000 35225.5290 -53229.7599 308.6242 -88455.2888 -53044.4582 308.6821 -12277.4004 159.4394 455249.9514 14.7316 16.7866 SMD 2928700 -23.0911 -6.37701 -24.0673 0 -0 11.0014 PRESSURE: 2928700 -11695 -281.47 -88.0591 -281.47 -12381.1 -24.4915 -97.7192 -26.208 -13758.6 GPRESSURE: 2928700 554.542 -212.676 -228.461 -235.726 -43.8532 -42.0711 31.1275 23.9341 -1641.61 PRESSAVG: 2928700 725.041 -22.4952 -40.664 -22.4952 559.529 38.4111 -43.2764 42.3123 -1322.47 GPRESSAVG: 2928700 723.834 -21.965 -36.1968 -25.7565 565.965 46.5951 -52.7042 34.2679 -1330.77 ENERGY: 2928700 6434.3264 12270.4554 5001.2542 269.1370 -113448.8428 1067.3089 0.3998 0.0000 35269.6829 -53136.2783 309.0110 -88405.9612 -52945.5890 308.8429 -12611.5844 -376.9744 455274.2869 -12.6343 -13.6554 SMD 2928800 -23.0626 -6.48424 -24.2612 0 -0 24.3985 PRESSURE: 2928800 -11331.4 -262.658 -143.535 -262.658 -11525.3 171.367 -157.53 173.159 -13290.2 GPRESSURE: 2928800 806.026 -247.163 -112.784 -236.435 464.197 171.954 -77.5335 214.951 -1214.41 PRESSAVG: 2928800 866.661 -134.392 -60.7406 -134.392 599.115 5.76416 -75.3042 5.2438 -1418.74 GPRESSAVG: 2928800 860.885 -131.03 -61.1517 -142.58 597.151 1.81697 -72.9091 20.151 -1417.17 ENERGY: 2928800 6424.2641 12291.0410 4996.5485 254.4517 -113403.9112 1173.8859 1.6976 0.0000 35055.9273 -53206.0950 307.1382 -88262.0224 -53024.0305 309.0487 -12048.9633 18.6048 455727.3944 15.6799 13.6228 SMD 2928900 -22.8266 -6.51867 -24.6691 0 -0 52.6723 PRESSURE: 2928900 -10982.6 -167.093 -312.419 -167.093 -11322.8 232.22 -323.673 227.392 -13183.1 GPRESSURE: 2928900 1179.88 -282.841 -38.875 -92.7945 690.065 222.614 -99.5175 272.799 -1225.42 PRESSAVG: 2928900 728.369 -160.267 -53.8109 -160.267 567.272 75.5865 -65.1547 75.0057 -1326.73 GPRESSAVG: 2928900 729.668 -166.751 -64.407 -152.215 563.471 81.2904 -65.9666 64.2532 -1321.31 ENERGY: 2928900 6332.0937 12209.3358 4972.7781 258.7286 -113280.7736 1190.6765 0.7865 0.0000 35192.7956 -53123.5787 308.3374 -88316.3744 -52938.7567 308.8898 -11829.5188 214.8421 454638.5843 -10.3615 -9.3909 SMD 2929000 -22.9994 -6.35237 -24.8363 0 -0 64.222 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2929000 -11558.4 150.33 35.9772 150.33 -11799.8 -247.503 30.4777 -247.662 -13526 GPRESSURE: 2929000 815.204 71.3071 -61.4433 83.3275 432.51 -86.6447 115.436 -141.142 -1456.91 PRESSAVG: 2929000 761.675 -102.727 -49.0401 -102.727 592.016 58.1598 -58.9234 56.7247 -1435.08 GPRESSAVG: 2929000 754.437 -107.31 -35.6653 -107.317 599.437 54.0536 -66.4065 75.6777 -1436.6 TIMING: 2929000 CPU: 68142.3, 0.0234394/step Wall: 68142.3, 0.0234393/step, 19.9951 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2929000 6312.9198 12297.4359 5040.4655 255.5146 -113717.2527 1341.2500 1.5965 0.0000 35325.3592 -53142.7111 309.4988 -88468.0703 -52955.4150 308.2676 -12294.7295 -69.7331 455322.3883 -27.1310 -27.5749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2929000 WRITING COORDINATES TO DCD FILE AT STEP 2929000 WRITING COORDINATES TO RESTART FILE AT STEP 2929000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2929000 FINISHED WRITING RESTART VELOCITIES SMD 2929100 -22.7807 -6.36508 -24.847 0 -0 64.8964 PRESSURE: 2929100 -11256 -101.952 -473.809 -101.952 -11197.7 173.096 -470.195 167.773 -13378.7 GPRESSURE: 2929100 1013.5 -170.054 -327.314 -27.9479 886.039 282.643 -362.055 5.04423 -1233.7 PRESSAVG: 2929100 669.24 -150.798 -114.165 -150.798 635.082 41.2753 -112.311 37.5918 -1319.62 GPRESSAVG: 2929100 673.797 -134.578 -113.165 -158.875 627.823 41.5183 -98.9016 23.643 -1319.78 ENERGY: 2929100 6372.9815 12182.1728 4983.0519 253.2072 -113738.9098 1417.1198 1.7193 0.0000 35315.1665 -53213.4910 309.4095 -88528.6575 -53030.0119 309.1571 -11944.1757 221.9486 454900.6241 -5.1010 -6.0547 SMD 2929200 -22.4077 -6.09269 -24.8068 0 -0 62.0304 PRESSURE: 2929200 -11317.8 109.293 -261.695 109.293 -11052.8 -101.481 -246.391 -114.012 -13603.6 GPRESSURE: 2929200 777.104 3.15977 3.32337 10.6535 729.779 -105.952 -21.9557 -118.202 -1601.68 PRESSAVG: 2929200 726.763 -51.5943 -79.0664 -51.5943 632.001 158.794 -66.983 152.458 -1381.33 GPRESSAVG: 2929200 739.66 -51.2165 -77.6055 -45.3017 626.696 153.373 -74.71 149.597 -1386.81 ENERGY: 2929200 6383.2596 12179.4122 5052.8692 260.9212 -113582.7097 1228.0396 2.7320 0.0000 35267.1525 -53208.3233 308.9889 -88475.4758 -53019.0783 309.6936 -11991.4273 -31.5979 454186.2272 -7.5207 -6.8188 SMD 2929300 -22.3665 -6.2224 -24.705 0 -0 54.8895 PRESSURE: 2929300 -11088.3 -49.5664 -768.679 -49.5664 -10825.1 -95.3257 -766.966 -105.158 -13532.9 GPRESSURE: 2929300 869.831 -172.273 -376.653 -139.486 1094.95 49.1854 -425.522 -18.0785 -1226.75 PRESSAVG: 2929300 743.176 -51.0254 -171.907 -51.0254 679.409 14.5835 -165.836 2.93745 -1393.84 GPRESSAVG: 2929300 744.354 -66.8818 -169.03 -43.2537 686 21.2722 -165.1 5.05608 -1387.6 ENERGY: 2929300 6285.2326 12250.7787 5034.8777 233.0098 -113465.7267 1197.9739 1.6019 0.0000 35213.9237 -53248.3284 308.5225 -88462.2521 -53060.5152 309.2309 -11815.4287 246.0131 454307.3202 9.5833 14.2498 SMD 2929400 -22.7755 -6.46199 -24.7049 0 -0 54.8109 PRESSURE: 2929400 -11591.2 75.3763 -463.049 75.3763 -11687.2 346.552 -452.56 333.67 -13296.1 GPRESSURE: 2929400 689.231 -87.3231 -242.006 -58.7352 694.557 196.617 -225.144 263.944 -1303.07 PRESSAVG: 2929400 743.347 -21.4013 -158.83 -21.4013 587.5 156.908 -155.039 145.537 -1297.24 GPRESSAVG: 2929400 737.949 -16.1111 -166.809 -21.3552 592.082 152.914 -152.756 142.59 -1298.39 ENERGY: 2929400 6309.1797 12199.5922 4996.4985 245.6452 -113322.2235 1215.6296 1.5816 0.0000 35173.5452 -53180.5514 308.1687 -88354.0966 -52997.6421 309.4663 -12191.5055 26.9048 455217.9580 11.2010 10.5456 SMD 2929500 -23.3939 -6.06332 -24.6491 0 -0 50.8657 PRESSURE: 2929500 -11788.7 93.1143 -316.635 93.1143 -11872.4 385.48 -308.617 390.896 -13287.3 GPRESSURE: 2929500 803.824 -47.281 -132.228 -105.255 626.517 59.5826 -190.619 -7.19338 -1257.27 PRESSAVG: 2929500 608.57 -15.0026 60.7388 -15.0026 631.883 80.7886 71.5387 74.77 -1238.34 GPRESSAVG: 2929500 613.208 -11.9192 51.8612 -23.446 630.425 72.6193 74.2621 73.2511 -1236.33 ENERGY: 2929500 6422.5989 12117.0542 4942.0457 252.8028 -113437.9743 1308.6540 2.0977 0.0000 35218.7884 -53173.9326 308.5651 -88392.7211 -52994.7950 308.4977 -12316.1452 57.6892 454562.0793 0.7051 2.4346 SMD 2929600 -23.4861 -6.25383 -24.0823 0 -0 11.4188 PRESSURE: 2929600 -12388.1 -377.225 -250.666 -377.225 -12149.7 -36.5341 -241.21 -27.1455 -14004.4 GPRESSURE: 2929600 505.491 -425.655 -76.4908 -349.134 516.521 -201.983 -141.489 -169.378 -1632.91 PRESSAVG: 2929600 718.181 -70.1451 -31.3267 -70.1451 642.893 129.781 -20.3416 139.313 -1351.89 GPRESSAVG: 2929600 716.555 -68.4186 -16.0548 -59.6638 643.802 153.957 -36.7108 129.771 -1344.38 ENERGY: 2929600 6450.2284 12249.2450 4987.8651 256.0271 -113731.5822 1257.3436 1.3720 0.0000 35314.2717 -53215.2293 309.4017 -88529.5010 -53032.4821 309.0352 -12847.3874 -203.6317 454191.1004 3.0607 5.3265 SMD 2929700 -23.3362 -5.96035 -23.5274 0 0 -27.2109 PRESSURE: 2929700 -11422.7 -190.688 -285.47 -190.688 -11928.8 350.599 -285.151 359.613 -13454.2 GPRESSURE: 2929700 889.236 84.5393 -103.482 -54.7635 607.747 265.728 -133.549 172.453 -1230.21 PRESSAVG: 2929700 644.636 -144.444 -83.0702 -144.444 563.853 111.122 -76.1032 120.125 -1242.28 GPRESSAVG: 2929700 639.207 -139.345 -76.4135 -151.09 555.366 103.07 -69.0299 121.138 -1248.47 ENERGY: 2929700 6456.6372 12271.0120 5018.9105 248.9432 -113373.2878 1316.9619 1.2358 0.0000 34860.0510 -53199.5362 305.4221 -88059.5872 -53019.6313 309.2083 -12268.5884 88.9239 455110.9621 -11.2645 -17.9643 SMD 2929800 -23.8101 -6.13265 -23.3754 0 0 -37.8369 PRESSURE: 2929800 -12391.5 -326.61 6.50021 -326.61 -12007.9 426.692 -1.88972 440.706 -13734.1 GPRESSURE: 2929800 138.047 -9.58965 97.9042 19.1092 419.53 335.573 -138.101 374.668 -1457.35 PRESSAVG: 2929800 658.483 -78.3154 -95.0151 -78.3154 531.189 189.477 -99.8212 197.777 -1217.76 GPRESSAVG: 2929800 657.347 -86.8195 -104.644 -77.0518 532.547 177.415 -111.706 209.631 -1230.05 ENERGY: 2929800 6394.0237 12307.5347 5024.7500 258.5808 -113196.5754 1088.7670 1.3643 0.0000 35002.1569 -53119.3981 306.6671 -88121.5550 -52927.4697 308.1545 -12711.1490 -299.9237 456103.0384 -9.3626 -13.3867 SMD 2929900 -23.383 -5.91175 -23.8163 0 0 -7.27448 PRESSURE: 2929900 -11727.2 -524.483 -72.7691 -524.483 -11492.7 45.2776 -81.559 56.3653 -12889.8 GPRESSURE: 2929900 515.004 -462.687 113.888 -256.943 712.738 98.5972 18.1855 16.3015 -931.076 PRESSAVG: 2929900 675.935 -131.321 -9.08694 -131.321 519.413 63.5729 -19.5835 79.5623 -1155.02 GPRESSAVG: 2929900 680.923 -122.145 -15.8118 -125.846 515.943 77.1899 -10.8605 76.9308 -1148.02 ENERGY: 2929900 6376.6008 12426.8576 4999.5960 252.6606 -113445.4664 1186.6515 0.8589 0.0000 35085.2963 -53116.9447 307.3955 -88202.2410 -52936.2912 309.0586 -12036.5563 98.8887 455130.1767 13.4433 16.2829 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2930000 -23.186 -6.38531 -23.4191 0 0 -34.9401 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2930000 -11064.9 -456.958 -383.62 -456.958 -11595.2 129.383 -399.754 144.155 -13149.8 GPRESSURE: 2930000 1061.6 -273.1 -281.867 -181.358 769.624 74.0954 -277.656 15.5316 -1054.49 PRESSAVG: 2930000 608.48 -74.366 -30.2524 -74.366 512.757 91.6432 -42.7001 105.538 -1133.84 GPRESSAVG: 2930000 604.649 -91.0722 -25.7127 -76.4402 520.296 86.5338 -39.0006 102.859 -1131.44 TIMING: 2930000 CPU: 68165.5, 0.0232269/step Wall: 68165.5, 0.0232269/step, 19.8074 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930000 6420.5745 12344.4607 5016.5384 232.4464 -113456.8060 1158.3000 2.4509 0.0000 35126.5502 -53155.4849 307.7570 -88282.0351 -52978.1684 309.4624 -11936.6350 258.9104 453917.6767 -4.2016 -2.1649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2930000 WRITING COORDINATES TO DCD FILE AT STEP 2930000 WRITING COORDINATES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART VELOCITIES SMD 2930100 -23.3406 -6.32336 -23.705 0 0 -15.1461 PRESSURE: 2930100 -11894.8 -406.747 29.4924 -406.747 -12363 175.662 14.4877 191.167 -13446.9 GPRESSURE: 2930100 702.882 -168.167 -97.6192 -237.19 329.559 -4.92048 16.4169 132.964 -1321.53 PRESSAVG: 2930100 676.395 -42.8269 35.0682 -42.8269 552.442 106.936 18.4918 122.365 -1237.8 GPRESSAVG: 2930100 670.452 -30.7565 34.3527 -36.5083 552.296 110.728 16.3712 128.712 -1233.45 ENERGY: 2930100 6397.6693 12160.2550 5097.7207 263.4099 -113455.1978 1048.4944 1.7190 0.0000 35278.9838 -53206.9457 309.0925 -88485.9295 -53019.5531 309.3187 -12568.2269 -96.3641 453592.4155 -2.9872 -3.5674 SMD 2930200 -23.0502 -6.26911 -23.7773 0 0 -10.1906 PRESSURE: 2930200 -12049.6 -40.2887 134.974 -40.2887 -11906.2 230.019 143.67 235.73 -12938.7 GPRESSURE: 2930200 410.907 44.7808 224.966 -27.5396 120.201 35.5884 172.629 87.6402 -1129.17 PRESSAVG: 2930200 667.816 -79.0346 3.52339 -79.0346 566.926 76.6293 1.84141 87.2859 -1220.32 GPRESSAVG: 2930200 681.028 -87.9115 1.50896 -87.5009 566.36 66.5268 -6.91509 82.7002 -1225.16 ENERGY: 2930200 6419.4549 12174.9834 5129.3879 275.0411 -113157.0278 815.3272 1.2120 0.0000 35147.8149 -53193.8063 307.9433 -88341.6212 -53008.1119 308.9214 -12298.1370 -199.3559 454683.9982 4.8058 7.4081 SMD 2930300 -22.9684 -6.33806 -23.8452 0 0 -5.54165 PRESSURE: 2930300 -11454.5 -108.42 -45.5822 -108.42 -11197.5 88.5039 -40.7494 99.2183 -12715.4 GPRESSURE: 2930300 1077.43 5.78932 -100.901 76.3582 1266.66 2.4874 -174.256 45.1571 -385.233 PRESSAVG: 2930300 548.996 -86.4894 86.1986 -86.4894 448.977 101.41 90.5015 109.52 -1020.73 GPRESSAVG: 2930300 538.274 -80.3162 82.537 -97.0643 452.784 112.82 95.3586 102.464 -1021.99 ENERGY: 2930300 6367.6739 12179.1753 5016.4556 258.5665 -113461.1199 1260.6194 1.5907 0.0000 35222.5180 -53154.5205 308.5978 -88377.0385 -52969.6789 309.0567 -11789.1545 652.9523 453765.4525 -7.5861 -10.3100 SMD 2930400 -22.8708 -6.20805 -24.228 0 -0 20.9835 PRESSURE: 2930400 -11899.7 -217.188 -51.0798 -217.188 -12280.8 193.5 -50.1751 193.774 -13845.3 GPRESSURE: 2930400 439.089 -141.062 -41.1746 53.3854 151.142 93.1905 -220.543 60.7958 -1585.91 PRESSAVG: 2930400 533.625 -125.401 -76.3378 -125.401 622.041 -27.0145 -75.2765 -20.0764 -1234.34 GPRESSAVG: 2930400 530.271 -119.467 -72.4111 -119.536 619.534 -29.3114 -77.7494 -13.9827 -1234.29 ENERGY: 2930400 6456.1166 12229.1996 5024.1419 268.4408 -113126.7362 833.6826 1.2468 0.0000 35175.4847 -53138.4232 308.1857 -88313.9079 -52951.8533 308.6804 -12675.2731 -331.8930 455454.5019 -26.2256 -28.1601 SMD 2930500 -22.8262 -6.57925 -24.1713 0 -0 16.9721 PRESSURE: 2930500 -11805 47.2554 121.28 47.2554 -11661.5 121.274 134.341 130.888 -14220.1 GPRESSURE: 2930500 615.093 -79.8393 97.0065 -74.1663 574.109 -107.001 103.824 72.1769 -1883.27 PRESSAVG: 2930500 649.763 -130.96 83.3854 -130.96 567.287 17.153 88.0878 19.3693 -1111.32 GPRESSAVG: 2930500 655.256 -149.659 89.9651 -128.383 566.806 14.5058 83.7091 21.6408 -1107.86 ENERGY: 2930500 6354.2255 12175.7610 5015.3709 250.5134 -113435.6931 1115.3573 1.7864 0.0000 35378.5515 -53144.1271 309.9649 -88522.6787 -52958.2077 308.9202 -12562.2189 -231.3557 455291.9941 35.2445 38.0687 SMD 2930600 -23.1237 -6.3718 -24.1833 0 -0 17.7396 PRESSURE: 2930600 -11521.2 250.337 63.8392 250.337 -11695.8 126.328 64.6131 138.119 -13147.6 GPRESSURE: 2930600 680.503 88.85 28.1735 61.5942 605.513 179.641 101.237 -43.5215 -1001.23 PRESSAVG: 2930600 708.668 -79.3763 -24.479 -79.3763 568.276 7.77074 -13.4948 18.6877 -1214.58 GPRESSAVG: 2930600 704.529 -68.3645 -33.0126 -81.532 563.616 -0.125733 -5.749 18.7057 -1219.97 ENERGY: 2930600 6326.6717 12165.3724 5028.9426 247.9181 -113578.0608 1227.4186 1.4908 0.0000 35424.1227 -53156.1239 310.3641 -88580.2466 -52961.5735 309.3198 -12121.5478 94.9305 454362.8567 20.7874 16.0576 SMD 2930700 -23.4645 -6.60511 -23.9053 0 0 -1.64793 PRESSURE: 2930700 -11790.9 -127.387 26.6272 -127.387 -11626.6 -571.598 24.0929 -568.948 -13399 GPRESSURE: 2930700 433.866 -203.151 -51.5839 -32.4852 429.937 -375.031 -24.464 -419.934 -1293.8 PRESSAVG: 2930700 505.07 -122.451 -48.5256 -122.451 554.259 3.21672 -49.2107 11.049 -1160.4 GPRESSAVG: 2930700 502.772 -107.923 -46.5884 -124.155 553.888 10.7524 -53.9171 8.04018 -1158.13 ENERGY: 2930700 6309.1818 12232.6812 5011.2104 249.2855 -113494.6844 1297.9942 0.4439 0.0000 35212.7892 -53181.0983 308.5126 -88393.8875 -52995.2379 309.2566 -12272.1659 -143.3334 455107.1590 -33.6920 -33.8242 SMD 2930800 -23.811 -5.9362 -23.7502 0 0 -12.4938 PRESSURE: 2930800 -11567.6 -151.861 19.7378 -151.861 -11239.3 -80.2338 20.5264 -73.3056 -13368.7 GPRESSURE: 2930800 886.419 -66.0526 -159.156 -109.362 544.427 -139.908 50.4376 -53.6373 -1331.77 PRESSAVG: 2930800 560.699 -55.5439 49.0256 -55.5439 662.127 -101.891 50.7053 -101.956 -1164.68 GPRESSAVG: 2930800 574.906 -76.3417 50.4565 -51.1284 665.593 -101.244 65.0531 -106.107 -1174.72 ENERGY: 2930800 6434.2578 12135.4333 5017.4255 237.8527 -113578.0674 1235.1770 1.7000 0.0000 35320.6548 -53195.5662 309.4576 -88516.2210 -53005.3567 308.9607 -12058.5349 33.0241 455796.6856 19.3826 21.9271 SMD 2930900 -23.7384 -5.97488 -24.0272 0 -0 6.68501 PRESSURE: 2930900 -11660.6 -317.342 315.943 -317.342 -11289.6 -264.933 304.497 -264.331 -13424.4 GPRESSURE: 2930900 435.418 7.90221 254.736 -127.736 656.248 -16.212 465.884 -87.9739 -1506.53 PRESSAVG: 2930900 606.29 -126.594 152.382 -126.594 642.688 -143.37 143.048 -139.1 -1228.11 GPRESSAVG: 2930900 602.923 -119.849 158.347 -129.708 646.111 -145.084 131.771 -128.084 -1217.07 ENERGY: 2930900 6444.5954 12143.2766 5025.4528 236.4432 -113661.9316 1384.4609 2.2167 0.0000 35195.7110 -53229.7751 308.3629 -88425.4861 -53040.7855 309.2461 -12124.8667 -138.2874 455745.1456 6.9551 10.6551 SMD 2931000 -23.307 -6.2582 -23.2158 0 0 -49.7589 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2931000 -11413.2 -81.3107 -6.80423 -81.3107 -11267.6 -184.353 -23.262 -176.009 -13250.6 GPRESSURE: 2931000 809.413 34.3143 158.438 -27.4757 1012.29 15.0802 -81.7211 2.1284 -1018.94 PRESSAVG: 2931000 566.855 -57.5735 253.169 -57.5735 736.138 20.2289 239.287 26.8001 -1328.02 GPRESSAVG: 2931000 564.602 -61.2773 241.943 -53.7205 745.615 22.8746 248.367 16.3971 -1332.74 TIMING: 2931000 CPU: 68188.8, 0.0233512/step Wall: 68188.8, 0.0233512/step, 19.9069 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2931000 6459.7246 12211.4476 5048.7311 263.2932 -113822.4607 1361.9835 2.4147 0.0000 35341.6396 -53133.2262 309.6415 -88474.8659 -52949.8113 309.6234 -11977.1053 267.5893 455833.5507 -8.3429 -7.5064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2931000 WRITING COORDINATES TO DCD FILE AT STEP 2931000 WRITING COORDINATES TO RESTART FILE AT STEP 2931000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2931000 FINISHED WRITING RESTART VELOCITIES SMD 2931100 -23.2866 -6.04137 -23.3954 0 0 -37.3535 PRESSURE: 2931100 -11991.7 272.077 165.301 272.077 -11860.5 26.0028 149.171 43.0031 -13314.9 GPRESSURE: 2931100 358.475 179.367 202.988 66.9065 689.752 -65.2572 268.606 155.346 -1079.87 PRESSAVG: 2931100 636.936 -6.47638 91.5089 -6.47638 658.861 106.75 72.1651 119.009 -1186.92 GPRESSAVG: 2931100 629.8 -10.4785 100.278 -9.49736 651.303 105.599 66.6263 124.857 -1176.8 ENERGY: 2931100 6406.0338 12101.6701 5014.2680 245.6283 -113729.3554 1369.3167 3.1320 0.0000 35449.7620 -53139.5444 310.5888 -88589.3064 -52948.4688 309.5471 -12389.0238 -10.5477 455921.8137 36.2927 34.7663 SMD 2931200 -23.4362 -5.88345 -23.986 0 -0 3.61121 PRESSURE: 2931200 -11674.3 60.6009 193.392 60.6009 -11925.6 102.187 180.783 117.219 -13050.7 GPRESSURE: 2931200 686.361 -131.181 27.6785 -199.494 782.776 209.464 180.478 267.068 -801.468 PRESSAVG: 2931200 505.678 2.10949 157.492 2.10949 573.79 21.5567 142.919 38.6643 -1122.86 GPRESSAVG: 2931200 506.364 13.0738 141.179 -1.33523 573.067 15.5493 146.872 33.0503 -1129.47 ENERGY: 2931200 6396.9930 12180.8431 5059.4071 254.4557 -113628.1871 1242.9885 2.3540 0.0000 35344.7875 -53146.3582 309.6690 -88491.1457 -52963.7712 309.1962 -12216.8398 222.5562 455343.3598 -14.4633 -16.6807 SMD 2931300 -22.9176 -5.93454 -24.2721 0 -0 23.42 PRESSURE: 2931300 -11913.7 43.0803 211.099 43.0803 -12185.3 386.933 203.937 398.05 -13438.8 GPRESSURE: 2931300 463.072 83.7126 -36.6255 -30.8411 407.18 524.519 12.1394 417.63 -1087.59 PRESSAVG: 2931300 535.912 9.84361 123.474 9.84361 596.402 133.088 114.099 147.153 -1133 GPRESSAVG: 2931300 537.071 16.6333 138.647 14.713 586.604 133.927 108.232 150.443 -1131.49 ENERGY: 2931300 6451.3764 12308.5097 5011.1143 251.0814 -113489.6385 1130.5667 1.9440 0.0000 35145.9106 -53189.1354 307.9266 -88335.0459 -53002.5830 308.8217 -12512.5930 -72.4445 455133.4640 -0.2273 -2.6046 SMD 2931400 -22.8646 -6.17685 -24.0681 0 -0 9.17761 PRESSURE: 2931400 -11944.2 -141.552 333.16 -141.552 -12136.3 75.0827 321.712 94.3869 -13633.5 GPRESSURE: 2931400 113.348 -139.412 255.609 -162.956 107.583 115.692 197.732 356.683 -1422.8 PRESSAVG: 2931400 641.131 3.20207 177.067 3.20207 571.229 146.587 164.454 162.583 -1112.14 GPRESSAVG: 2931400 638.024 -1.2676 165.041 7.7062 569.41 151.267 180.266 166.627 -1114.51 ENERGY: 2931400 6437.4668 12172.1924 5036.7819 253.5909 -113168.0277 843.5399 2.3641 0.0000 35179.8369 -53242.2549 308.2239 -88422.0918 -53065.7119 308.8049 -12571.3397 -400.6244 455652.2539 33.4077 30.9762 SMD 2931500 -23.3745 -6.75292 -23.5898 0 0 -24.1215 PRESSURE: 2931500 -10844.3 -44.9488 576.337 -44.9488 -11415.5 159.197 569.948 175.696 -13004.9 GPRESSURE: 2931500 873.41 27.2045 545.369 -148.838 970.338 159.315 454.4 378.118 -931.483 PRESSAVG: 2931500 662.069 -28.0457 183.881 -28.0457 551.801 56.3735 173.3 71.9088 -1189.02 GPRESSAVG: 2931500 655.83 -32.1361 194.793 -33.4962 554.047 58.7643 164.951 64.6042 -1192.63 ENERGY: 2931500 6289.3227 12223.2191 5065.7362 250.1506 -113479.0250 1334.5599 1.4512 0.0000 35064.1105 -53250.4749 307.2099 -88314.5854 -53066.1272 308.0924 -11754.8890 304.0884 454804.9387 8.2822 5.7475 SMD 2931600 -23.1219 -6.14521 -23.4362 0 0 -34.8674 PRESSURE: 2931600 -11556.7 83.1159 672.156 83.1159 -12013.3 88.4883 676.286 94.0833 -13742.9 GPRESSURE: 2931600 451.749 93.6791 502.247 184.107 231.197 235.182 567.639 580.431 -1730.42 PRESSAVG: 2931600 674.521 7.57986 200.414 7.57986 530.246 10.9978 197.94 23.4899 -1312.08 GPRESSAVG: 2931600 679.354 4.80834 188.852 14.0498 536.183 6.87905 200.632 28.582 -1303.15 ENERGY: 2931600 6397.9646 12190.5488 4975.1568 253.5864 -113500.0707 1194.5903 1.6884 0.0000 35344.1428 -53142.3927 309.6634 -88486.5355 -52952.6712 308.9573 -12437.5949 -349.1565 455337.4876 -35.7707 -29.2043 SMD 2931700 -23.0294 -6.05605 -23.042 0 0 -62.3248 PRESSURE: 2931700 -11154.7 76.5759 275.475 76.5759 -11516 -97.8575 299.793 -98.9482 -13848 GPRESSURE: 2931700 1011.91 127.448 -31.3431 208.26 731.478 -147.57 59.6628 -10.1395 -1530.21 PRESSAVG: 2931700 674.334 -57.8346 136.994 -57.8346 473.411 79.994 150.04 79.9377 -1163.34 GPRESSAVG: 2931700 667.04 -52.9665 139.95 -67.3614 471.537 86.759 136.798 69.7426 -1156.14 ENERGY: 2931700 6338.7489 12131.2224 5055.9735 248.2278 -113485.1232 1303.9414 1.0511 0.0000 35243.3372 -53162.6209 308.7802 -88405.9581 -52975.0241 309.1981 -12172.8895 71.0603 455127.7707 -5.1986 -5.8558 SMD 2931800 -23.2013 -6.34328 -23.6485 0 0 -20.2498 PRESSURE: 2931800 -11691.1 45.1285 289.034 45.1285 -11738.1 194.725 311.099 204.964 -13334.4 GPRESSURE: 2931800 307.051 88.8424 35.4622 37.969 525.487 172.069 171.511 409.871 -1450.01 PRESSAVG: 2931800 709.817 67.9728 46.8282 67.9728 430.544 -15.2961 76.7543 -6.22571 -1201.88 GPRESSAVG: 2931800 712.49 63.7043 47.0969 64.1073 436.116 -17.2866 69.5525 -4.29698 -1209.48 ENERGY: 2931800 6409.6292 12244.8172 5057.0024 242.3309 -113412.6034 1031.7781 2.5320 0.0000 35270.5606 -53153.9531 309.0187 -88424.5137 -52967.9779 308.8551 -12254.5199 -205.8224 455285.7467 -20.5056 -20.2927 SMD 2931900 -23.4297 -6.09817 -24.6176 0 -0 47.0089 PRESSURE: 2931900 -10656 61.4436 350.161 61.4436 -11922.2 146.631 360.673 159.615 -12790.7 GPRESSURE: 2931900 1211.97 -72.8276 355.873 77.0544 724.042 219.337 228.807 192.157 -894.328 PRESSAVG: 2931900 795.557 11.3875 124.299 11.3875 478.544 53.4728 137.674 64.3311 -1281.42 GPRESSAVG: 2931900 798.593 15.5525 130.172 33.7308 473.875 54.3099 151.326 75.4004 -1281 ENERGY: 2931900 6355.0195 12220.3377 5060.4644 267.7718 -113822.7413 1363.0211 2.1162 0.0000 35381.8945 -53172.1162 309.9942 -88554.0106 -52980.9203 309.4088 -11789.6475 347.2278 454632.9653 -2.4390 -2.8439 SMD 2932000 -23.0435 -6.57914 -24.7447 0 -0 55.774 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2932000 -11601.1 223.937 209.297 223.937 -12357.8 318.655 210.632 316.783 -13827.9 GPRESSURE: 2932000 811.016 -4.36699 320.489 -18.1495 309.98 105.211 192.09 280.532 -1640.84 PRESSAVG: 2932000 675.491 -1.50574 161.326 -1.50574 497.863 86.8182 166.255 92.5232 -1194.33 GPRESSAVG: 2932000 683.546 -9.26596 166.402 -15.8979 500.911 84.8383 160.493 96.4408 -1193.25 TIMING: 2932000 CPU: 68212.2, 0.0233779/step Wall: 68212.2, 0.0233779/step, 19.9231 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2932000 6403.0991 12305.0031 5007.5133 251.1761 -113919.1103 1362.1712 0.7764 0.0000 35446.5438 -53142.8273 310.5606 -88589.3711 -52957.5387 310.5217 -12595.6097 -173.2810 454824.9785 -6.9937 -2.9315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2932000 WRITING COORDINATES TO DCD FILE AT STEP 2932000 WRITING COORDINATES TO RESTART FILE AT STEP 2932000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2932000 FINISHED WRITING RESTART VELOCITIES SMD 2932100 -22.397 -6.53733 -24.5895 0 -0 44.9155 PRESSURE: 2932100 -11327.3 117.294 44.075 117.294 -11780.7 -1.51032 63.4569 -2.61861 -13629.6 GPRESSURE: 2932100 759.626 14.3622 -95.6782 -174.052 577.088 149.026 19.097 18.7319 -1068.34 PRESSAVG: 2932100 854.257 40.8192 93.2597 40.8192 417.568 -50.902 103.254 -54.0784 -1231.33 GPRESSAVG: 2932100 844.544 48.2738 83.9666 38.426 409.245 -45.8987 108.207 -58.7731 -1232.26 ENERGY: 2932100 6444.5033 12252.8618 5043.1384 257.4560 -113547.9730 1259.2084 1.4313 0.0000 35179.8841 -53109.4897 308.2243 -88289.3738 -52923.6190 309.7542 -12245.8736 89.4574 456091.9333 13.4998 7.1775 SMD 2932200 -22.6699 -6.50816 -23.9857 0 -0 2.89802 PRESSURE: 2932200 -11962.7 -173.84 195.832 -173.84 -11935.6 35.9237 205.142 37.2934 -13662.7 GPRESSURE: 2932200 356.387 -151.606 181.843 -140.87 321.008 43.8344 237.838 -93.5733 -1446.75 PRESSAVG: 2932200 930.108 -36.7271 -9.07309 -36.7271 413.854 -24.5653 5.49057 -22.3634 -1267.17 GPRESSAVG: 2932200 931.12 -34.1272 -7.16403 -27.385 412.052 -33.6156 6.04525 -22.9506 -1269.7 ENERGY: 2932200 6483.7874 12174.2377 5050.8746 248.2506 -113523.5643 1190.2491 1.0296 0.0000 35234.3507 -53140.7845 308.7015 -88375.1352 -52954.6817 309.1352 -12520.3430 -256.4530 455832.1911 25.5959 24.4909 LDB: ============= START OF LOAD BALANCING ============== 68261.3 LDB: ============== END OF LOAD BALANCING =============== 68261.3 SMD 2932300 -23.2542 -6.24568 -23.7297 0 0 -14.9584 PRESSURE: 2932300 -10781 -246.857 -25.2126 -246.857 -11794.6 238.487 -25.7161 232.064 -13124.9 GPRESSURE: 2932300 978.381 -118.765 46.1767 -371.68 404.018 148.162 110.639 232.857 -1176.95 PRESSAVG: 2932300 764.865 -58.5934 48.0723 -58.5934 530.019 46.3243 56.9011 44.9248 -1332.81 GPRESSAVG: 2932300 762.353 -67.2862 48.9626 -61.7299 541.188 48.0928 63.7316 49.8465 -1330.61 ENERGY: 2932300 6348.8117 12214.5559 5039.7234 227.7997 -113307.8000 1059.5024 1.5670 0.0000 35287.8008 -53128.0392 309.1698 -88415.8399 -52941.5159 308.3232 -11900.1612 68.4845 455336.0741 -12.6418 -9.0240 LDB: ============= START OF LOAD BALANCING ============== 68263.6 LDB: TIME 68263.6 LOAD: AVG 1.54556 MAX 1.58831 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26298 LDB: TIME 68263.6 LOAD: AVG 1.54556 MAX 1.58831 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26298 LDB: ============== END OF LOAD BALANCING =============== 68263.6 SMD 2932400 -23.6388 -6.05644 -23.8582 0 0 -6.1016 PRESSURE: 2932400 -11104.2 -56.3546 73.6969 -56.3546 -11285.6 149.356 68.413 152.645 -13257.1 GPRESSURE: 2932400 1215.52 -445.96 39.5842 -381.735 915.107 -14.4541 79.8369 88.58 -1311.04 PRESSAVG: 2932400 738.998 -46.4978 -103.306 -46.4978 625.333 -20.0202 -105.257 -20.2542 -1331.54 GPRESSAVG: 2932400 748.175 -50.2349 -105.144 -57.0983 619.456 -15.8887 -109.064 -24.9095 -1326.95 ENERGY: 2932400 6398.5659 12159.6620 5071.4154 238.9068 -113659.9160 1361.7486 1.2532 0.0000 35270.2982 -53158.0660 309.0164 -88428.3642 -52973.5808 309.3206 -11882.3037 273.1976 454497.9402 10.9318 13.5609 SMD 2932500 -23.6153 -6.31223 -23.7707 0 0 -12.2482 PRESSURE: 2932500 -12391.4 226.264 41.6822 226.264 -12046.1 -160.496 60.9461 -162.223 -14132.6 GPRESSURE: 2932500 100.234 176.052 108.354 196.445 95.2898 33.701 36.5782 -1.71695 -2043.56 PRESSAVG: 2932500 704.032 39.2733 105.202 39.2733 536.989 -17.3376 112.121 -16.5363 -1259.41 GPRESSAVG: 2932500 698.861 29.2517 108.948 47.8941 537.773 -10.7059 108.667 -12.2554 -1257.2 ENERGY: 2932500 6403.6685 12163.4354 5046.4857 250.3849 -113318.9411 1059.5170 0.8424 0.0000 35170.4247 -53224.1826 308.1414 -88394.6072 -53040.7371 309.2857 -12856.6673 -616.0131 456614.7260 -6.1313 -6.8539 SMD 2932600 -23.4664 -5.74098 -23.4354 0 0 -35.6179 PRESSURE: 2932600 -11906.4 -29.3956 128.032 -29.3956 -11562.8 -306.96 143.737 -299.894 -13219.3 GPRESSURE: 2932600 656.78 7.34786 203.289 -174.732 796.269 18.0167 70.0437 -178.52 -978.631 PRESSAVG: 2932600 690.596 -101.776 44.5017 -101.776 480.648 23.437 61.5459 24.5052 -1186.19 GPRESSAVG: 2932600 690.459 -86.3266 49.2981 -103.607 484.873 7.54092 58.7699 28.0375 -1189.49 ENERGY: 2932600 6339.5281 12241.3745 5018.5692 233.2748 -113446.4905 1317.3267 1.4180 0.0000 35037.3714 -53257.6278 306.9757 -88294.9992 -53072.6000 308.6390 -12229.4583 158.1391 456081.9118 -4.9813 -4.7176 SMD 2932700 -23.753 -5.85942 -23.1896 0 0 -52.7626 PRESSURE: 2932700 -11759.9 -249.648 -302.331 -249.648 -12340.5 4.03074 -292.759 17.7123 -13584.1 GPRESSURE: 2932700 610.501 -439.571 -56.9097 -71.076 273.313 2.86193 -107.087 134.471 -1225.17 PRESSAVG: 2932700 567.358 -84.0729 63.1936 -84.0729 572.197 22.4514 77.5139 32.9747 -1192.58 GPRESSAVG: 2932700 562.981 -86.5088 59.1302 -77.9673 571.612 28.7646 80.0642 26.6202 -1192.63 ENERGY: 2932700 6454.9355 12146.4506 5003.9867 246.2305 -113538.5085 1187.8941 1.1489 0.0000 35251.5238 -53246.3385 308.8519 -88497.8623 -53058.3151 308.4246 -12561.5080 -113.7854 455326.8039 -17.6756 -19.3471 SMD 2932800 -23.4881 -6.27716 -23.0765 0 0 -60.6887 PRESSURE: 2932800 -11318.8 -629.831 -136.268 -629.831 -12074.4 -34.581 -135.663 -30.0971 -13537.2 GPRESSURE: 2932800 871.252 -416.217 10.5108 -504.374 394.332 177.46 -45.6425 57.0886 -1052.3 PRESSAVG: 2932800 623.768 -108.445 22.9653 -108.445 506.151 59.9323 28.1173 70.4299 -1092.54 GPRESSAVG: 2932800 624.969 -99.1934 17.9984 -114.106 507.607 54.569 36.9837 79.0835 -1095.74 ENERGY: 2932800 6388.6210 12417.8567 4997.9855 253.2415 -113486.3906 1103.8677 0.4986 0.0000 35158.1713 -53166.1484 308.0340 -88324.3197 -52983.3589 309.3966 -12310.1220 71.0953 454519.4243 12.4602 12.2774 SMD 2932900 -23.1169 -6.05321 -23.0232 0 0 -64.4619 PRESSURE: 2932900 -11517.2 98.8171 23.1807 98.8171 -11561.8 -46.9646 30.346 -48.6708 -13413.4 GPRESSURE: 2932900 815.198 225.59 9.14702 142.426 518.893 156.702 112.679 148.837 -1272.42 PRESSAVG: 2932900 735.391 -127.289 86.8528 -127.289 401.474 24.6722 87.2563 25.4806 -1244.8 GPRESSAVG: 2932900 741.642 -122.408 85.1454 -132.635 396.626 28.9082 72.5478 19.1656 -1245.7 ENERGY: 2932900 6426.1997 12349.4975 5033.9141 252.0995 -113793.6137 1332.3058 0.6618 0.0000 35239.2935 -53159.6417 308.7448 -88398.9353 -52974.2830 309.1713 -12164.1345 20.5564 454958.2594 -35.9781 -35.8098 SMD 2933000 -23.1016 -5.89907 -23.4389 0 0 -35.6464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2933000 -11719.2 -601.135 -49.4512 -601.135 -11039.3 -103.342 -47.4078 -103.784 -13353.4 GPRESSURE: 2933000 755.601 -343.278 -10.627 -360.148 886.753 78.9508 -115.213 -56.46 -1100.21 PRESSAVG: 2933000 658.665 -101.385 19.6506 -101.385 539.089 -2.31652 24.1261 -4.14992 -1155.55 GPRESSAVG: 2933000 656.01 -111.164 14.6775 -88.339 537.518 0.309439 31.7303 -4.75849 -1154.55 TIMING: 2933000 CPU: 68235.6, 0.0234228/step Wall: 68235.6, 0.0234228/step, 19.9549 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2933000 6298.5560 12311.5390 4992.7727 252.4673 -113443.0738 1183.9465 0.2563 0.0000 35279.6858 -53123.8502 309.0987 -88403.5360 -52932.1048 309.1856 -12037.2884 180.7135 455997.7823 14.0672 12.9940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2933000 WRITING COORDINATES TO DCD FILE AT STEP 2933000 WRITING COORDINATES TO RESTART FILE AT STEP 2933000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2933000 FINISHED WRITING RESTART VELOCITIES SMD 2933100 -23.3331 -6.44692 -23.7547 0 0 -13.7748 PRESSURE: 2933100 -11826.2 15.9344 286.17 15.9344 -11401.4 391.618 297.981 387.411 -13366.9 GPRESSURE: 2933100 316.351 27.0638 24.9373 16.6751 616.488 145.045 183.616 290.851 -975.325 PRESSAVG: 2933100 564.011 -44.4472 120.139 -44.4472 659.581 75.5664 128.139 74.1113 -1303.98 GPRESSAVG: 2933100 565.649 -44.4258 132.992 -63.1632 660.729 74.3975 127.611 74.5222 -1301.28 ENERGY: 2933100 6372.5052 12185.6548 5031.3386 251.4629 -113684.3357 1244.6113 0.7739 0.0000 35403.5978 -53194.3912 310.1843 -88597.9890 -53006.2660 309.5669 -12198.1432 -14.1622 455335.7770 -26.7953 -24.9685 SMD 2933200 -23.1361 -6.59955 -24.0374 0 -0 5.79552 PRESSURE: 2933200 -11228.7 -473.129 506.682 -473.129 -11031 285.446 514.503 287.454 -13548.9 GPRESSURE: 2933200 642.421 -220.345 258.733 -203.161 627.804 176.224 330.613 30.9576 -1494.88 PRESSAVG: 2933200 512.282 -107.743 80.2476 -107.743 682.449 26.6007 91.6402 25.9989 -1228.85 GPRESSAVG: 2933200 512.278 -109.696 73.7087 -102.093 677.106 27.5185 94.616 27.2774 -1230.96 ENERGY: 2933200 6230.5005 12339.2501 5000.6665 232.6731 -113534.9968 1237.0929 0.7549 0.0000 35238.7640 -53255.2947 308.7401 -88494.0587 -53059.1392 308.8758 -11936.2008 -74.8834 456406.0503 -11.3713 -13.8604 SMD 2933300 -22.8908 -6.82137 -23.8208 0 0 -9.3259 PRESSURE: 2933300 -11487.7 -275.901 357.433 -275.901 -11471 54.3699 365.97 52.0822 -13335.8 GPRESSURE: 2933300 640.127 -140.031 227.059 -268.616 773.485 47.8646 172.605 68.5649 -959.998 PRESSAVG: 2933300 590.032 -93.0883 163.18 -93.0883 648.974 0.844821 173.515 -2.57495 -1205.2 GPRESSAVG: 2933300 589.346 -89.7896 165.784 -80.2103 657.591 5.77485 177.179 -5.63723 -1206.31 ENERGY: 2933300 6373.7439 12215.8236 4947.0753 245.0978 -113667.6849 1283.1669 0.7073 0.0000 35325.1272 -53276.9430 309.4968 -88602.0702 -53090.6711 308.4191 -12098.1429 151.2044 455204.0393 11.2678 13.5406 SMD 2933400 -23.0657 -6.35792 -23.5741 0 0 -26.5354 PRESSURE: 2933400 -11151.4 59.1295 9.73207 59.1295 -11381.6 -47.1156 14.0941 -44.3511 -13846.3 GPRESSURE: 2933400 761.68 -216.415 65.501 -153.29 745.221 113.772 79.3746 79.9958 -1481.12 PRESSAVG: 2933400 609.644 -3.04127 85.8942 -3.04127 615.231 89.1032 93.1761 92.3969 -1252.46 GPRESSAVG: 2933400 613.335 -2.57354 92.7835 -11.3023 610.963 84.7726 87.3312 86.6728 -1249 ENERGY: 2933400 6449.0498 12199.4818 4980.6329 255.9706 -113941.7510 1507.5165 1.1973 0.0000 35338.2697 -53209.6324 309.6119 -88547.9021 -53026.2855 309.5421 -12126.4463 8.5943 454400.8910 -9.1955 -8.2333 SMD 2933500 -22.9638 -6.11502 -23.6859 0 0 -18.8388 PRESSURE: 2933500 -11153.4 226.539 426.932 226.539 -11540.5 -146.251 433.621 -155.024 -12814.2 GPRESSURE: 2933500 1170.97 180.161 455.267 76.4119 799.474 -38.1326 513.22 -16.6144 -656.682 PRESSAVG: 2933500 714.851 -173.035 113.416 -173.035 649.525 -22.1499 120.867 -24.4172 -1302.43 GPRESSAVG: 2933500 721.099 -176.039 103.537 -173.574 654.944 -24.5529 120.571 -14.9303 -1304.48 ENERGY: 2933500 6328.4651 12333.4911 5010.1598 243.0197 -113801.1249 1428.6729 1.1628 0.0000 35334.6287 -53121.5249 309.5800 -88456.1536 -52933.2946 309.7017 -11836.0435 437.9208 455271.6680 20.6495 23.8535 SMD 2933600 -22.7954 -6.23579 -23.4381 0 0 -36.1226 PRESSURE: 2933600 -11485.2 64.9993 -119.861 64.9993 -11747.1 60.0728 -112.939 44.475 -12948 GPRESSURE: 2933600 728.712 41.1087 77.0884 78.2202 649.965 20.4099 60.1403 177.61 -838.783 PRESSAVG: 2933600 638.505 -59.2327 131.294 -59.2327 441.024 24.8642 137.379 13.2596 -1210.48 GPRESSAVG: 2933600 637.562 -57.109 132.776 -53.2179 440.779 19.5794 130.094 8.9295 -1211.14 ENERGY: 2933600 6265.8326 12482.1495 4989.3381 238.8679 -113824.2433 1487.5007 2.5288 0.0000 35132.5364 -53225.4892 307.8094 -88358.0256 -53041.6442 309.5445 -12060.1028 179.9647 455570.2397 -43.6514 -44.2652 SMD 2933700 -23.1046 -6.13592 -23.7809 0 0 -12.3737 PRESSURE: 2933700 -11324.5 -198.847 311.933 -198.847 -11565.3 -478.269 305.867 -477.241 -13343.2 GPRESSURE: 2933700 1168.73 -102.761 292.34 -48.1188 761.666 -208.127 94.329 -230.463 -946.953 PRESSAVG: 2933700 790.412 -74.4057 110.557 -74.4057 459.258 -6.12536 111.847 -15.2183 -1193.95 GPRESSAVG: 2933700 784.915 -72.1689 114.886 -71.3359 456.753 -5.08238 110.921 -16.0663 -1182.42 ENERGY: 2933700 6430.4755 12380.9689 5004.6100 238.6538 -113838.6426 1501.5268 1.4739 0.0000 35076.3857 -53204.5480 307.3175 -88280.9337 -53023.6509 310.7243 -12077.6249 327.8138 455360.8175 18.5749 19.7509 SMD 2933800 -23.4338 -6.10433 -24.0617 0 -0 7.06312 PRESSURE: 2933800 -11505.8 -192.822 136.622 -192.822 -12147.8 -31.6766 135.497 -22.6217 -13792.6 GPRESSURE: 2933800 602.356 4.00362 344.508 -84.1741 262.461 -97.3348 46.9598 -40.9498 -1349.97 PRESSAVG: 2933800 788.849 -115.504 208.871 -115.504 455.568 -36.0237 201.839 -31.4024 -1216.14 GPRESSAVG: 2933800 786.058 -118.564 201.248 -114.8 451.44 -41.0494 202.86 -33.399 -1222.17 ENERGY: 2933800 6443.4043 12506.4636 4988.5188 245.6163 -113685.4723 1251.2326 1.7439 0.0000 35083.1929 -53165.2998 307.3771 -88248.4927 -52979.3421 309.6353 -12482.0828 -161.7162 456697.5749 9.4275 5.1083 SMD 2933900 -23.2602 -5.56365 -23.9461 0 0 -1.03289 PRESSURE: 2933900 -11857.7 -358.182 -125.75 -358.182 -11861.3 121.578 -116.042 126.842 -13578.5 GPRESSURE: 2933900 520.69 -275.517 -97.0392 -283.933 322.891 6.86473 -135.504 96.3144 -1492.2 PRESSAVG: 2933900 724.776 -124.314 57.8885 -124.314 490.683 26.4595 60.8241 32.8751 -1183.24 GPRESSAVG: 2933900 727.438 -120.116 64.5501 -128.633 500.18 35.5281 61.4024 23.7275 -1190.86 ENERGY: 2933900 6396.7977 12382.0075 4948.1880 269.2361 -113705.2145 1246.9939 1.6319 0.0000 35173.5269 -53286.8325 308.1686 -88460.3594 -53103.6933 309.9627 -12432.4702 -216.2065 456153.2671 10.7380 12.2512 SMD 2934000 -22.8775 -6.24824 -23.7204 0 0 -16.7885 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2934000 -11343.4 -101.711 42.1544 -101.711 -11675.3 -164.741 48.3605 -170.988 -13648.6 GPRESSURE: 2934000 745.334 5.22144 21.8696 -224.326 584.003 -218.637 115.719 -240.454 -1225.3 PRESSAVG: 2934000 703.391 -153.616 118.139 -153.616 551.95 30.0851 123.224 29.7957 -1193.02 GPRESSAVG: 2934000 695.429 -148.371 110.218 -167.274 555.496 21.3423 123.833 38.712 -1191.79 TIMING: 2934000 CPU: 68259, 0.023321/step Wall: 68259, 0.023321/step, 19.8617 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2934000 6452.0840 12287.3250 5013.3761 257.5246 -113674.9721 1005.9225 2.5344 0.0000 35352.1460 -53304.0594 309.7335 -88656.2054 -53119.6086 309.2150 -12222.4123 34.6785 455856.3397 20.7745 19.7128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2934000 WRITING COORDINATES TO DCD FILE AT STEP 2934000 WRITING COORDINATES TO RESTART FILE AT STEP 2934000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2934000 FINISHED WRITING RESTART VELOCITIES SMD 2934100 -23.2354 -6.01744 -23.7591 0 0 -14.1655 PRESSURE: 2934100 -11772.3 -317.373 350.958 -317.373 -12203.6 299.081 361.539 290.619 -14013.7 GPRESSURE: 2934100 419.799 -78.5428 328.356 -278.891 70.5599 122.991 227.151 167.641 -1757.25 PRESSAVG: 2934100 786.108 -217.762 149.893 -217.762 550.097 13.8475 157.292 1.55631 -1333.16 GPRESSAVG: 2934100 787.486 -219.114 158.441 -201.61 539.946 16.99 163.875 1.00613 -1327.3 ENERGY: 2934100 6462.3678 12363.9294 5047.5773 271.8960 -113779.1371 1227.4626 1.5882 0.0000 35059.0283 -53345.2875 307.1654 -88404.3158 -53162.8097 308.9059 -12663.1801 -422.2975 455941.0566 1.0135 0.0452 SMD 2934200 -23.4497 -5.59355 -23.8541 0 0 -7.63233 PRESSURE: 2934200 -11430.2 -366.103 253.711 -366.103 -12110.8 214.985 261.268 217.561 -13610.1 GPRESSURE: 2934200 550.45 -208.323 247.094 -281.087 143.589 167.595 351.316 160.529 -1350.45 PRESSAVG: 2934200 706.662 -260.307 152.102 -260.307 443.83 120.305 161.022 116.803 -1207.22 GPRESSAVG: 2934200 708.708 -258.822 143.015 -260.971 448.073 123.586 155.008 128.368 -1211.58 ENERGY: 2934200 6377.6753 12310.5396 5027.2408 245.4514 -113443.8251 1044.3540 1.1740 0.0000 35075.0367 -53362.3533 307.3057 -88437.3900 -53179.1563 309.4178 -12383.6901 -218.8045 456170.0749 -18.9081 -18.2651 SMD 2934300 -23.4023 -6.00956 -23.5054 0 0 -31.9299 PRESSURE: 2934300 -11658.2 -230.955 83.092 -230.955 -12299.1 -233.678 81.7036 -231.859 -13939.5 GPRESSURE: 2934300 414.07 -86.8121 24.6963 -31.3047 40.2843 -187.57 126.215 -91.3749 -1602.88 PRESSAVG: 2934300 762.91 -155.015 107.291 -155.015 394.307 86.2297 107.402 87.85 -1183.38 GPRESSAVG: 2934300 773.089 -155.197 122.737 -159.249 394.164 81.1578 105.341 83.8204 -1183.41 ENERGY: 2934300 6380.1249 12371.6672 5047.8033 248.9005 -113832.0142 1164.6359 1.2677 0.0000 35223.9378 -53393.6769 308.6102 -88617.6147 -53203.8161 309.1533 -12632.2587 -382.8423 455671.2082 -8.7197 -5.3866 SMD 2934400 -23.3874 -5.99526 -23.5663 0 0 -27.7737 PRESSURE: 2934400 -11211.2 -218.331 55.5988 -218.331 -11908 184.104 67.8336 187.538 -13714.4 GPRESSURE: 2934400 872.171 -104.807 -112.032 -177.998 409.783 20.0339 -48.7536 104.748 -1257.7 PRESSAVG: 2934400 887.763 -155.896 97.6621 -155.896 405.812 71.3313 103.437 74.8868 -1278.29 GPRESSAVG: 2934400 886.939 -160.854 81.8318 -154.034 402.999 71.313 113.081 64.9629 -1279.66 ENERGY: 2934400 6419.7761 12277.9177 4997.1403 249.0962 -113780.2247 1250.0182 1.8006 0.0000 35292.5126 -53291.9631 309.2110 -88584.4757 -53107.0729 308.7254 -12277.8751 8.0860 456009.5684 5.0966 3.4248 SMD 2934500 -23.6076 -6.53371 -23.8693 0 0 -6.78704 PRESSURE: 2934500 -11424.8 -286.624 495.871 -286.624 -11551.3 136.696 500.539 140.3 -12973.6 GPRESSURE: 2934500 943.036 -305.293 268.566 -155.034 628.641 120.23 392.57 199.479 -692.293 PRESSAVG: 2934500 773.711 -193.853 125.16 -193.853 403.693 64.1008 136.041 69.0207 -1229.73 GPRESSAVG: 2934500 772.446 -195.455 133.256 -199.229 398.993 76.3053 134.366 64.0106 -1227.81 ENERGY: 2934500 6382.5328 12318.1757 5021.4856 257.3787 -113705.2342 1285.5409 0.6937 0.0000 35135.1807 -53304.2461 307.8326 -88439.4267 -53123.3416 308.6655 -11983.2582 293.1280 455871.0082 -17.4423 -18.7919 SMD 2934600 -23.4272 -6.57068 -23.6598 0 0 -21.4126 PRESSURE: 2934600 -11936.7 -435.629 195.408 -435.629 -11967.7 162.112 189.364 168.599 -13529.3 GPRESSURE: 2934600 437.489 -360.156 -15.9541 -230.986 261.103 196.347 -10.937 359.671 -1189.79 PRESSAVG: 2934600 814.389 -181.652 180.267 -181.652 386.879 152.05 180.672 154.709 -1192.3 GPRESSAVG: 2934600 811.332 -182.897 176.12 -181.839 397.234 144.851 189.801 162.037 -1197.31 ENERGY: 2934600 6480.2518 12308.6581 5039.1444 236.5184 -113420.5970 1020.0356 0.4394 0.0000 35192.0511 -53143.4982 308.3309 -88335.5493 -52960.6480 309.6343 -12477.8864 -163.7329 456417.6751 2.9900 3.7533 SMD 2934700 -22.9993 -6.49775 -23.5064 0 0 -32.1444 PRESSURE: 2934700 -10732.4 31.1784 47.2453 31.1784 -11822.3 4.01489 37.781 17.1042 -13351.4 GPRESSURE: 2934700 1229.36 -1.61072 163.148 -38.3872 487.726 -38.1417 96.8653 -12.4818 -1238.14 PRESSAVG: 2934700 812.029 -234.924 195.623 -234.924 452.161 53.0366 184.68 63.5856 -1193.75 GPRESSAVG: 2934700 800.621 -238.185 196.679 -239.064 449.533 56.7842 172.742 62.8411 -1189.34 ENERGY: 2934700 6433.7290 12247.8975 5043.2201 220.4820 -113892.8461 1326.6633 1.8921 0.0000 35454.6548 -53164.3073 310.6316 -88618.9622 -52974.7717 309.7842 -11968.7126 159.6463 456081.0749 23.4808 20.2700 SMD 2934800 -23.3308 -6.6771 -23.5379 0 0 -30.0211 PRESSURE: 2934800 -11374.1 110.627 -35.5343 110.627 -12543.2 204.274 -45.8875 225.025 -13695.1 GPRESSURE: 2934800 808.545 -129.986 206.351 -0.585887 -152.646 189.25 -57.5356 446.317 -1602.63 PRESSAVG: 2934800 922.588 -141.574 103.406 -141.574 355.688 176.884 93.6221 194.613 -1279.17 GPRESSAVG: 2934800 915.351 -131.642 102.033 -140.81 357.649 167.055 81.4762 205.432 -1273.86 ENERGY: 2934800 6452.7019 12245.7753 5032.0365 250.1681 -113423.8321 1062.3493 1.5135 0.0000 35224.9024 -53154.3851 308.6187 -88379.2875 -52972.1499 309.3397 -12537.4781 -315.5774 456411.4426 -0.2985 -0.2883 SMD 2934900 -23.8648 -6.59044 -23.5747 0 0 -27.5338 PRESSURE: 2934900 -11199.3 84.6029 190.228 84.6029 -11805.5 -158.578 183.8 -140.98 -12986 GPRESSURE: 2934900 905.526 -75.7296 139.649 -186.475 572.797 43.24 121.653 -55.8172 -968.667 PRESSAVG: 2934900 763.218 -18.2208 100.991 -18.2208 309.302 233.016 93.6231 250.235 -1197.31 GPRESSAVG: 2934900 773.072 -19.6666 101.849 -17.9284 309.368 233.242 102.918 240.922 -1203.24 ENERGY: 2934900 6430.9597 12227.8701 5023.7444 234.1430 -113664.4572 1402.5773 1.0151 0.0000 35205.5505 -53138.5972 308.4491 -88344.1477 -52954.1811 308.6074 -11996.9155 169.8856 455588.4353 -41.5982 -40.2678 SMD 2935000 -23.2353 -6.60631 -23.3431 0 0 -43.697 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2935000 -11008.6 -191.257 148.642 -191.257 -11482.6 -292.146 142.35 -275.782 -13045 GPRESSURE: 2935000 965.024 -197.236 4.41587 -168.998 422.296 -199.386 26.1035 -269.847 -1016.31 PRESSAVG: 2935000 801.179 -97.9719 34.7014 -97.9719 329.77 76.1965 28.6486 94.9737 -1196.87 GPRESSAVG: 2935000 801.235 -100.645 27.3697 -84.5222 325.014 78.01 32.0434 104.963 -1196.64 TIMING: 2935000 CPU: 68282.2, 0.023294/step Wall: 68282.2, 0.023294/step, 19.8322 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2935000 6458.8167 12248.6180 5040.5144 239.5773 -113461.7555 1181.0556 0.6519 0.0000 35124.3488 -53168.1728 307.7377 -88292.5216 -52976.5707 308.6495 -11845.4021 123.6688 456060.0985 -21.9745 -23.4640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2935000 WRITING COORDINATES TO DCD FILE AT STEP 2935000 WRITING COORDINATES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART VELOCITIES SMD 2935100 -23.398 -6.48984 -23.2427 0 0 -50.7429 PRESSURE: 2935100 -10797.2 -188.666 503.122 -188.666 -11744 114.301 501.955 124.337 -13209.2 GPRESSURE: 2935100 866.054 -261.411 397.506 -169.606 338.703 180.253 460.329 285.821 -1161.42 PRESSAVG: 2935100 877.138 -118.186 23.7752 -118.186 330.282 47.6876 21.8404 58.6471 -1146.65 GPRESSAVG: 2935100 882.324 -122.587 28.4818 -112.985 331.591 41.3847 15.0892 55.0393 -1142.91 ENERGY: 2935100 6358.7904 12230.7128 4997.1541 244.5008 -113599.9316 1258.2659 0.7705 0.0000 35378.4495 -53131.2875 309.9640 -88509.7371 -52942.6790 308.0937 -11916.8089 14.4467 456610.7390 20.2560 23.6669 SMD 2935200 -23.7283 -6.38185 -23.6918 0 0 -19.6037 PRESSURE: 2935200 -11655.4 99.5394 -66.3972 99.5394 -12187.9 166.255 -52.3768 177.028 -13182.5 GPRESSURE: 2935200 489.968 109.116 -89.4047 96.3547 171.822 32.3506 -37.1634 198.62 -1031.54 PRESSAVG: 2935200 879.988 -91.6774 119.873 -91.6774 306.374 38.7489 124.414 46.7262 -1205.39 GPRESSAVG: 2935200 888.428 -86.1766 125.198 -106.181 309.863 44.5488 127.376 36.5477 -1200.87 ENERGY: 2935200 6349.7571 12172.2174 4996.7910 231.5635 -113563.5332 1370.5376 1.1375 0.0000 35277.3419 -53164.1873 309.0781 -88441.5291 -52971.5587 308.6620 -12341.9356 -123.2497 457291.8959 -6.3421 -0.8588 SMD 2935300 -23.2646 -6.61664 -23.6639 0 0 -21.6174 PRESSURE: 2935300 -11581.9 -353.115 511.083 -353.115 -11948.5 -110.547 513.303 -108.217 -13599.4 GPRESSURE: 2935300 880.81 -197.563 183.842 -199.627 426.235 32.6899 257.234 53.2066 -1646.47 PRESSAVG: 2935300 868.404 -100.104 -36.3209 -100.104 291.929 64.2805 -28.096 72.5249 -1111.92 GPRESSAVG: 2935300 860.011 -97.5008 -47.1628 -98.1571 285.238 66.2152 -20.6835 80.4087 -1107.76 ENERGY: 2935300 6449.5180 12258.4515 5049.0827 252.9634 -113593.3152 1179.8131 0.6171 0.0000 35194.4705 -53208.3990 308.3521 -88402.8695 -53026.0221 309.1764 -12376.6144 -113.1411 457292.8994 16.1381 12.4969 SMD 2935400 -23.1164 -6.76948 -23.5466 0 0 -29.8344 PRESSURE: 2935400 -11544.1 -29.5684 -129.557 -29.5684 -12127.5 -118.522 -128.149 -110.543 -13383.2 GPRESSURE: 2935400 1037.38 39.4433 -208.797 -52.4969 441.217 -49.8144 -229.101 -146.103 -1406.9 PRESSAVG: 2935400 926.729 -199.734 123.29 -199.734 253.772 54.1458 120.814 61.5441 -1187.55 GPRESSAVG: 2935400 932.824 -200.619 129.235 -205.802 251.729 63.5479 111.181 55.5902 -1196.66 ENERGY: 2935400 6480.2987 12195.2660 5103.0821 265.4491 -113720.1702 1472.7159 0.8447 0.0000 35080.9115 -53121.6022 307.3571 -88202.5137 -52940.6032 309.8564 -12351.6050 23.9003 456246.7547 -2.3493 -4.0355 SMD 2935500 -23.1988 -6.3442 -23.992 0 -0 1.04249 PRESSURE: 2935500 -11814.5 -220.086 230.498 -220.086 -12205.5 419.947 222.426 439.997 -13400.3 GPRESSURE: 2935500 617.505 -5.86208 220.443 -158.487 285.716 206.978 91.1964 414.349 -1416.68 PRESSAVG: 2935500 856.424 -37.0078 -37.4888 -37.0078 206.848 91.9116 -38.0107 107.265 -1087.05 GPRESSAVG: 2935500 846.877 -48.6756 -33.7553 -37.0924 218.559 76.18 -37.1855 110.791 -1092.55 ENERGY: 2935500 6471.3546 12259.1622 5017.7212 249.4647 -113434.1850 1190.2364 1.8925 0.0000 35171.1466 -53073.2068 308.1477 -88244.3534 -52885.6574 309.1103 -12473.4478 -171.1529 457293.8843 -7.9250 -9.0371 SMD 2935600 -23.3394 -6.40382 -23.7588 0 0 -15.231 PRESSURE: 2935600 -11475.7 -430.796 195.395 -430.796 -11340.9 129.123 182.706 157.298 -12592.2 GPRESSURE: 2935600 1070.29 -450.333 13.8255 -449.055 626.621 245.489 -58.1129 279.16 -692.269 PRESSAVG: 2935600 701.025 -63.6306 105.185 -63.6306 398.434 127.385 90.0809 149.8 -1171.96 GPRESSAVG: 2935600 712.192 -56.7501 97.1651 -62.195 380.576 125.444 103.596 153.895 -1170.48 ENERGY: 2935600 6368.1040 12250.3849 5018.5213 270.9235 -113665.4314 1324.3777 2.8019 0.0000 35322.3924 -53107.9256 309.4728 -88430.3180 -52923.0309 309.7284 -11802.9168 334.8819 455869.8992 -24.1663 -25.9040 SMD 2935700 -22.9639 -6.51048 -23.7098 0 0 -18.7062 PRESSURE: 2935700 -11787.6 -137.012 -101.566 -137.012 -12081.2 105.89 -116.368 128.476 -13578.7 GPRESSURE: 2935700 477.22 -179.332 -155.142 -118.979 -3.69521 170.826 -163.886 347.901 -1433.98 PRESSAVG: 2935700 789.957 -156.81 104.627 -156.81 289.561 162.203 89.1473 187.609 -1115.46 GPRESSAVG: 2935700 777.139 -157.723 108.76 -159.462 301.796 174.364 79.7599 180.517 -1113.34 ENERGY: 2935700 6437.3916 12218.6227 4994.4620 261.8498 -113341.8209 1054.5358 2.3984 0.0000 35304.6412 -53067.9194 309.3173 -88372.5606 -52881.8154 309.2823 -12482.5187 -320.1523 456601.4521 -11.9815 -11.4683 SMD 2935800 -23.0892 -6.44697 -24.1893 0 -0 14.5446 PRESSURE: 2935800 -11841.7 -30.5628 -11.1594 -30.5628 -12044.9 343.217 -14.4143 361.761 -13131.4 GPRESSURE: 2935800 502.336 -35.323 58.1576 -15.3771 289.359 253.742 -53.8912 455.242 -1142.37 PRESSAVG: 2935800 788.084 -86.767 26.4182 -86.767 350.585 191.705 17.772 214.631 -1217.72 GPRESSAVG: 2935800 802.615 -82.8449 27.3041 -81.9703 351.526 192.007 19.0717 213.167 -1221.69 ENERGY: 2935800 6412.8850 12335.1259 5059.4046 253.3061 -113469.8513 1128.5505 1.0533 0.0000 35096.2845 -53183.2413 307.4918 -88279.5258 -52988.6543 308.6162 -12339.3102 -116.8918 456486.9145 -26.3496 -22.5171 SMD 2935900 -23.203 -6.7489 -24.1501 0 -0 11.7503 PRESSURE: 2935900 -11830.9 -22.5445 179.164 -22.5445 -12577.8 202.917 172.499 216.037 -12828.1 GPRESSURE: 2935900 578.202 -70.4277 93.304 -0.687452 146.583 199.239 137.226 189.999 -838.06 PRESSAVG: 2935900 727.499 -58.9475 73.9766 -58.9475 306.754 190.68 71.0735 204.036 -1046.32 GPRESSAVG: 2935900 727.142 -73.7026 80.9991 -47.7833 307.847 193.509 69.5204 205.12 -1051.71 ENERGY: 2935900 6380.1033 12246.8472 5039.1348 249.7800 -113646.9880 1268.1290 1.4126 0.0000 35394.8671 -53066.7138 310.1078 -88461.5809 -52882.0485 309.5723 -12412.2752 -37.7584 455905.3390 -4.0208 -5.5742 SMD 2936000 -23.2845 -6.42603 -24.0214 0 -0 2.74037 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2936000 -10787 -275.842 110.328 -275.842 -11733.2 -134.921 117.668 -125.502 -12755.9 GPRESSURE: 2936000 1376.7 -203.477 -88.8207 -216.852 855.309 -61.6272 -225.231 21.2427 -984.334 PRESSAVG: 2936000 732.571 -92.9216 85.8905 -92.9216 337.925 121.169 87.5652 130.551 -1125.43 GPRESSAVG: 2936000 724.444 -80.0144 80.6997 -101.888 323.13 125.067 92.4693 139.899 -1118.13 TIMING: 2936000 CPU: 68305.6, 0.0233131/step Wall: 68305.6, 0.0233131/step, 19.8421 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2936000 6447.0506 12298.6882 4989.9933 271.5577 -113384.6559 1180.4973 1.0862 0.0000 35079.2733 -53116.5093 307.3428 -88195.7826 -52933.4106 309.5067 -11758.6937 415.8900 456258.8476 -18.3118 -23.5189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2936000 WRITING COORDINATES TO DCD FILE AT STEP 2936000 WRITING COORDINATES TO RESTART FILE AT STEP 2936000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2936000 FINISHED WRITING RESTART VELOCITIES SMD 2936100 -23.1447 -6.56478 -23.7032 0 0 -19.4433 PRESSURE: 2936100 -11571.8 44.277 4.85793 44.277 -11898.7 193.372 15.0119 211.507 -13073.8 GPRESSURE: 2936100 425.463 59.7106 98.8386 -98.6895 436.607 250.677 70.7008 331.446 -1267.53 PRESSAVG: 2936100 752.055 -63.7387 -22.4197 -63.7387 390.742 68.6715 -12.9656 82.7743 -1098.58 GPRESSAVG: 2936100 758.007 -64.9298 -22.9587 -69.8256 391.823 59.7653 -21.4453 84.9431 -1100.68 ENERGY: 2936100 6455.5499 12184.1112 4970.3055 274.3110 -113766.1865 1367.3828 1.9240 0.0000 35451.9849 -53060.6173 310.6082 -88512.6022 -52869.6666 309.8849 -12181.4297 -135.1535 456392.9475 14.7400 16.3817 SMD 2936200 -23.3056 -6.38594 -23.749 0 0 -16.3283 PRESSURE: 2936200 -11320 162.761 233.115 162.761 -11595.8 -8.30404 235.184 16.9499 -13180.4 GPRESSURE: 2936200 668.102 244.858 231.858 -9.09416 506.321 20.4012 161.38 98.3735 -1244.43 PRESSAVG: 2936200 728.794 -49.1359 53.1444 -49.1359 357.453 34.0806 59.9893 59.9356 -1067.11 GPRESSAVG: 2936200 726.108 -42.9259 55.1293 -50.984 365.23 40.8772 55.1436 52.6938 -1065.68 ENERGY: 2936200 6398.9593 12194.5277 4990.6069 233.6063 -113407.8544 1182.4551 2.1254 0.0000 35343.1153 -53062.4583 309.6544 -88405.5736 -52865.1847 309.5377 -12032.0722 -23.3345 456857.8534 6.3791 8.5519 LDB: ============= START OF LOAD BALANCING ============== 68354.6 LDB: ============== END OF LOAD BALANCING =============== 68354.6 SMD 2936300 -23.5287 -5.90605 -23.3974 0 0 -40.8261 PRESSURE: 2936300 -11268.5 -138.581 -52.7585 -138.581 -11676.7 124.345 -48.1227 149.236 -13245.2 GPRESSURE: 2936300 793.869 83.5749 -69.0309 -124.344 393.68 -29.9473 -96.9165 147.75 -1292.9 PRESSAVG: 2936300 751.272 34.1627 87.5309 34.1627 400.609 139.594 89.2021 164.968 -1202.26 GPRESSAVG: 2936300 752.428 35.6247 81.4503 43.6328 402.419 130.967 90.2728 164.182 -1196.53 ENERGY: 2936300 6376.0324 12242.7193 4947.7654 262.9076 -113677.8138 1226.5331 2.4367 0.0000 35455.1091 -53164.3103 310.6356 -88619.4193 -52972.3878 309.9012 -12063.4658 -35.1158 456834.6704 -16.7929 -13.8931 LDB: ============= START OF LOAD BALANCING ============== 68356.9 LDB: TIME 68356.9 LOAD: AVG 1.5466 MAX 1.58804 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26497 LDB: TIME 68356.9 LOAD: AVG 1.5466 MAX 1.58804 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26497 LDB: ============== END OF LOAD BALANCING =============== 68356.9 SMD 2936400 -23.8221 -5.92079 -22.6975 0 0 -89.5248 PRESSURE: 2936400 -11628.3 -330.079 443.253 -330.079 -11478.5 140.441 446.385 166.523 -13375.7 GPRESSURE: 2936400 572.519 -126.505 362.493 -140.606 443.19 35.3849 442.883 65.4965 -1211.63 PRESSAVG: 2936400 726.716 37.9481 86.5163 37.9481 304.314 82.1186 90.7247 107.713 -1081.96 GPRESSAVG: 2936400 731.558 33.0054 85.6471 36.764 304.021 83.3483 91.466 109.992 -1086.48 ENERGY: 2936400 6445.7449 12180.2356 5017.4694 272.6745 -113573.0987 1362.0317 2.1695 0.0000 35153.2212 -53139.5518 307.9907 -88292.7730 -52953.9519 309.0593 -12160.8423 -65.3054 456574.6588 -16.9782 -16.9684 SMD 2936500 -23.6927 -5.72386 -22.9274 0 0 -73.6193 PRESSURE: 2936500 -11886.9 -24 208.476 -24 -11579.1 52.3733 213.062 74.4493 -13577.4 GPRESSURE: 2936500 443.764 8.79248 354.55 -3.72219 466.076 58.1392 -88.4104 245.146 -1528.77 PRESSAVG: 2936500 677.022 -27.5983 150.008 -27.5983 453.057 186.081 152.093 213.406 -1146.19 GPRESSAVG: 2936500 677.236 -38.1854 153.544 -31.6663 457.192 183.383 161.689 217.714 -1144.99 ENERGY: 2936500 6388.9672 12224.3027 5021.2708 232.4940 -113292.0563 1101.8195 2.9373 0.0000 35203.3941 -53116.8708 308.4302 -88320.2649 -52921.9054 308.9343 -12347.8137 -206.3092 457052.0169 -5.3699 -3.5201 SMD 2936600 -23.4302 -5.93687 -23.3541 0 0 -44.043 PRESSURE: 2936600 -11665.1 -215.585 436.069 -215.585 -11876.5 109.662 450.433 119.134 -13324.7 GPRESSURE: 2936600 883.039 -77.2671 342.909 -8.24047 399.33 52.5744 375.568 187.724 -1189.55 PRESSAVG: 2936600 754.07 -53.4531 23.5768 -53.4531 405.668 65.6791 30.6703 80.5296 -1100.54 GPRESSAVG: 2936600 756.37 -50.1949 19.2232 -51.8705 404.424 69.8392 25.4377 72.7925 -1100.1 ENERGY: 2936600 6321.7149 12322.0231 4989.6934 238.5996 -113625.9172 1399.4338 2.5004 0.0000 35292.1302 -53059.8220 309.2077 -88351.9521 -52875.7229 309.3774 -12288.7630 30.9402 456991.6528 19.7332 20.2310 SMD 2936700 -23.2352 -6.42793 -23.5805 0 0 -28.3793 PRESSURE: 2936700 -11060.7 -198.193 167.366 -198.193 -11756.9 97.0645 164.141 106.174 -12994.3 GPRESSURE: 2936700 1255.78 -136.71 1.94082 -86.856 798.391 120.625 61.4378 213.665 -806.568 PRESSAVG: 2936700 814.419 -19.8721 78.1767 -19.8721 410 54.3503 84.5324 60.5816 -1255.52 GPRESSAVG: 2936700 799.668 -16.948 83.6583 -22.1808 417.135 57.2726 78.8792 64.4085 -1261.34 ENERGY: 2936700 6354.7627 12257.3205 4990.8199 237.5974 -114044.9176 1770.5975 1.4133 0.0000 35318.4989 -53113.9074 309.4387 -88432.4063 -52927.3543 309.2923 -11937.2659 415.8687 456562.2429 -10.3657 -14.8445 SMD 2936800 -23.0298 -6.42475 -23.7698 0 0 -15.2989 PRESSURE: 2936800 -11220 -100.728 -26.8593 -100.728 -12195.4 238.067 -26.4113 261.576 -13072 GPRESSURE: 2936800 741.131 73.9468 -8.7624 60.1627 70.3246 52.3041 -206.414 169.617 -894.712 PRESSAVG: 2936800 871.827 -104.17 -16.597 -104.17 396.343 168.573 -17.0833 185.059 -1190.85 GPRESSAVG: 2936800 863.686 -108.955 -14.3985 -99.6701 387.097 157.997 -16.4369 185.745 -1183.16 ENERGY: 2936800 6401.0766 12238.5860 4975.2354 249.4417 -113497.0423 1298.9806 2.4863 0.0000 35260.2585 -53070.9772 308.9285 -88331.2357 -52875.0103 309.3937 -12162.4500 -27.7520 457607.6351 25.7732 22.5399 SMD 2936900 -23.0752 -6.11654 -23.5523 0 0 -30.4799 PRESSURE: 2936900 -11256.8 -38.5007 636.605 -38.5007 -11769.4 101.893 626.746 121.465 -13445.1 GPRESSURE: 2936900 924.5 15.19 350.523 22.293 139.625 74.5915 369.403 9.7331 -1127.92 PRESSAVG: 2936900 756.065 -58.4131 50.1412 -58.4131 393.502 70.314 48.241 88.7348 -1186.07 GPRESSAVG: 2936900 760.722 -42.5134 50.5081 -54.4075 394.322 77.0098 58.0099 85.865 -1173.44 ENERGY: 2936900 6418.9846 12156.5038 5020.2929 251.0038 -113473.2110 1247.9101 1.9136 0.0000 35396.0761 -52980.5261 310.1184 -88376.6022 -52794.2380 309.1877 -12157.1004 -21.2656 457112.1172 -12.1682 -6.1325 SMD 2937000 -23.3536 -6.24713 -23.4262 0 0 -39.3087 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2937000 -11218.7 184.879 491.118 184.879 -12170.6 152.363 471.201 176.232 -13145.2 GPRESSURE: 2937000 829.363 -103.139 233.506 -20.0826 39.0734 1.84177 185.217 333.347 -1172.15 PRESSAVG: 2937000 805.652 -102.071 164.243 -102.071 312.481 19.0868 145.995 42.809 -1150.71 GPRESSAVG: 2937000 816.364 -121.909 163.927 -110.042 309.172 8.05845 138.153 43.4086 -1164.18 TIMING: 2937000 CPU: 68328.8, 0.0231958/step Wall: 68328.8, 0.0231958/step, 19.7358 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2937000 6503.2424 12252.9750 5114.7104 251.1657 -113554.7322 1316.1430 1.9073 0.0000 35178.9255 -52935.6630 308.2159 -88114.5885 -52752.4023 310.4990 -12178.2025 -101.2391 456672.4396 -10.8593 -12.8801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2937000 WRITING COORDINATES TO DCD FILE AT STEP 2937000 WRITING COORDINATES TO RESTART FILE AT STEP 2937000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2937000 FINISHED WRITING RESTART VELOCITIES SMD 2937100 -23.0338 -6.5073 -23.4815 0 0 -35.537 PRESSURE: 2937100 -12184.8 -49.0337 550.698 -49.0337 -12348.6 -93.9979 535.898 -79.7851 -13746.3 GPRESSURE: 2937100 494.261 36.6598 365.063 152.482 129.284 -157.287 333.575 -220.705 -1534.45 PRESSAVG: 2937100 771.954 10.5508 110.996 10.5508 303.133 3.3455 92.8937 23.1204 -1037.4 GPRESSAVG: 2937100 771.731 26.1702 108.678 11.6204 304.166 6.52142 91.0556 26.5707 -1028.41 ENERGY: 2937100 6435.2777 12135.5859 5052.2244 266.8467 -113582.6627 1165.0297 1.5915 0.0000 35482.4986 -53043.6081 310.8756 -88526.1067 -52860.1657 310.0006 -12759.8784 -303.6358 456893.9223 12.5635 15.8304 SMD 2937200 -23.5283 -5.97008 -23.6261 0 0 -25.5627 PRESSURE: 2937200 -11332 113.827 339.962 113.827 -11687.2 54.6818 316.503 71.3837 -12768.8 GPRESSURE: 2937200 1015.81 56.516 123.729 50.3072 460.866 -47.7131 294.625 -4.09392 -509.632 PRESSAVG: 2937200 789.654 35.6648 207 35.6648 472.321 64.8514 188.027 80.2923 -1192.99 GPRESSAVG: 2937200 778.16 36.7491 204.742 36.175 474.499 77.9225 191.724 67.7975 -1197.95 ENERGY: 2937200 6481.0036 12215.9054 5045.8710 253.7708 -113590.8824 1344.5231 1.9203 0.0000 35188.9784 -53058.9098 308.3039 -88247.8882 -52873.4291 309.6542 -11929.3418 322.3478 456648.9275 22.9952 18.2360 SMD 2937300 -24.0926 -6.04976 -23.5317 0 0 -32.1869 PRESSURE: 2937300 -11818.9 126.268 -45.2636 126.268 -12169.5 21.0089 -56.3252 43.9705 -13300.4 GPRESSURE: 2937300 608.278 61.6638 36.065 -101.152 148.218 27.6798 86.8984 75.5971 -1070.33 PRESSAVG: 2937300 754.286 64.909 195.211 64.909 420.187 23.2223 179.234 43.4092 -1136.46 GPRESSAVG: 2937300 757.729 67.0472 194.764 58.9357 414.544 24.4416 177.73 51.9126 -1140.94 ENERGY: 2937300 6518.5412 12263.2142 5079.8763 244.9345 -113629.8928 1288.6706 1.5101 0.0000 35229.2576 -53003.8883 308.6568 -88233.1459 -52818.5397 309.8084 -12429.5946 -104.6100 457197.0981 12.6702 10.4430 SMD 2937400 -24.0818 -6.37806 -23.6018 0 0 -27.3862 PRESSURE: 2937400 -11464.8 341.758 -23.5333 341.758 -10768.9 -149 -30.1523 -130.07 -13030.4 GPRESSURE: 2937400 968.64 162.918 -137.211 108.473 1236.96 -170.892 177.782 -0.259153 -879.613 PRESSAVG: 2937400 730.529 57.0406 129.322 57.0406 496.968 25.7374 121.116 47.4991 -1197.32 GPRESSAVG: 2937400 734.94 45.9245 129.897 60.0229 495.951 20.6936 122.416 58.6219 -1201.72 ENERGY: 2937400 6446.0477 12250.3838 5025.0672 249.2753 -113828.0010 1533.8841 1.1676 0.0000 35267.1932 -53054.9822 308.9892 -88322.1754 -52858.6459 309.6517 -11754.6891 441.9972 456025.0168 10.0602 9.7232 SMD 2937500 -24.0412 -6.53187 -23.5383 0 0 -31.867 PRESSURE: 2937500 -11662.6 -159.096 504.56 -159.096 -11603.6 -144.51 505.394 -129.237 -13172.3 GPRESSURE: 2937500 472.917 -173.023 262.921 -105.023 335.466 54.4653 233.126 -102.178 -1331.36 PRESSAVG: 2937500 709.215 48.5572 189.073 48.5572 482.605 -39.0503 188.235 -20.07 -1234.72 GPRESSAVG: 2937500 710.996 54.1991 200.242 47.1247 485.286 -42.0921 179.821 -28.7171 -1236 ENERGY: 2937500 6444.5745 12196.4053 5032.6835 241.8959 -113367.7940 1133.5566 0.9358 0.0000 35353.4637 -52964.2786 309.7451 -88317.7423 -52778.8486 309.4077 -12146.1644 -174.3262 457546.6513 -14.3009 -13.2383 SMD 2937600 -23.245 -6.36288 -23.8995 0 0 -6.84632 PRESSURE: 2937600 -11466.7 -120.581 218.784 -120.581 -11743.4 -80.1649 220.374 -73.2624 -13095.3 GPRESSURE: 2937600 815.504 -119.026 63.8648 -1.71525 354.235 -70.0629 103.723 6.20739 -1216.71 PRESSAVG: 2937600 707.835 -150.844 175.758 -150.844 406.003 43.1472 173.669 51.6809 -1134.4 GPRESSAVG: 2937600 703.25 -152.462 172.03 -140.371 405.945 48.8489 180.789 44.1371 -1124.9 ENERGY: 2937600 6407.5641 12197.6662 5065.8742 255.3633 -113730.7500 1492.6111 0.2981 0.0000 35271.2453 -53040.1277 309.0247 -88311.3730 -52854.7633 310.1934 -12101.7948 -15.6581 456238.8523 -6.8531 -5.2340 SMD 2937700 -23.4846 -6.46512 -23.5757 0 0 -29.409 PRESSURE: 2937700 -11550.9 115.155 155.529 115.155 -11596.7 194.299 140.401 206.63 -12948.3 GPRESSURE: 2937700 949.505 -11.7386 117.749 150.763 559.973 132.352 -6.91255 229.151 -953.994 PRESSAVG: 2937700 733.933 12.7863 104.001 12.7863 463.235 71.8215 97.6393 84.445 -1261.72 GPRESSAVG: 2937700 731.713 11.3209 98.0563 17.5904 470.59 63.8188 104.197 95.4347 -1256.99 ENERGY: 2937700 6424.6904 12385.9638 4988.6016 244.9639 -113796.3507 1322.6826 0.8652 0.0000 35485.9202 -52942.6631 310.9056 -88428.5833 -52755.5342 310.7177 -12031.9770 185.1615 455462.9362 -21.5186 -18.2305 SMD 2937800 -23.7957 -6.61872 -23.8886 0 0 -7.7376 PRESSURE: 2937800 -11440.4 -97.6562 181.981 -97.6562 -11893.3 -124.963 169.698 -119.176 -12944.1 GPRESSURE: 2937800 747.266 -36.8414 62.4149 164.139 235.902 5.58022 160.977 -64.7045 -1162.93 PRESSAVG: 2937800 638.619 -67.6797 104.805 -67.6797 494.972 95.6621 88.6832 103.461 -1099.21 GPRESSAVG: 2937800 650.153 -65.3395 108.372 -71.922 487.327 93.8883 78.3273 101.559 -1115.02 ENERGY: 2937800 6417.2913 12384.6562 5008.5473 230.6683 -113344.5920 1149.9850 0.9107 0.0000 35293.4412 -52859.0920 309.2192 -88152.5332 -52672.9637 310.6771 -12092.6025 -59.9208 456740.4731 11.4599 7.4866 SMD 2937900 -23.9048 -6.3808 -24.525 0 -0 36.4037 PRESSURE: 2937900 -11878.9 3.92502 120.175 3.92502 -11886.6 299.971 126.113 306.523 -13150 GPRESSURE: 2937900 406.855 233.453 64.5783 134.401 304.061 109.407 84.6965 68.9083 -1210.14 PRESSAVG: 2937900 643.327 80.1765 136.043 80.1765 512.451 19.139 133.287 25.6875 -1182.39 GPRESSAVG: 2937900 640.072 75.1859 133.27 76.2289 516.016 25.3061 140.066 17.5145 -1179.4 ENERGY: 2937900 6407.1910 12406.5695 4995.1613 256.4197 -113794.2628 1426.9287 0.5381 0.0000 35398.9122 -52902.5424 310.1433 -88301.4545 -52715.2441 310.4168 -12305.1362 -166.4094 457095.7130 -8.8691 -7.7713 SMD 2938000 -23.8928 -6.65528 -24.2926 0 -0 20.192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2938000 -11244.3 160.837 374.985 160.837 -11811.6 -121.39 368.978 -116.502 -13208.4 GPRESSURE: 2938000 1039.01 168.296 270.979 110.752 290.944 -174.428 350.167 -247.743 -1077.05 PRESSAVG: 2938000 588.146 30.8948 154.698 30.8948 472.251 86.0034 154.249 91.588 -1149.2 GPRESSAVG: 2938000 593.764 26.5021 153.616 22.3 467.716 81.5273 148.099 91.254 -1145.55 TIMING: 2938000 CPU: 68352, 0.023248/step Wall: 68352, 0.023248/step, 19.7737 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2938000 6510.5620 12124.4606 4990.3512 243.5227 -113277.0046 1229.0683 0.4818 0.0000 35206.3140 -52972.2441 308.4558 -88178.5581 -52786.5275 309.4722 -12088.0831 84.3045 457402.5191 -29.6004 -28.0219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2938000 WRITING COORDINATES TO DCD FILE AT STEP 2938000 WRITING COORDINATES TO RESTART FILE AT STEP 2938000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2938000 FINISHED WRITING RESTART VELOCITIES SMD 2938100 -23.7099 -6.47825 -24.3521 0 -0 24.254 PRESSURE: 2938100 -11675.4 324.497 -359.594 324.497 -11733 -143.039 -374.74 -133.134 -13134.1 GPRESSURE: 2938100 217.222 -118.864 -305.536 105.512 421.693 -122.992 -42.9401 -277.791 -1110.25 PRESSAVG: 2938100 665.837 107.259 83.733 107.259 536.858 113.662 74.0934 122.994 -1173.06 GPRESSAVG: 2938100 649.008 119.317 75.7414 105.287 543.149 120.389 84.1822 127.634 -1169.5 ENERGY: 2938100 6483.7615 12265.6174 5051.3277 231.8641 -113445.9864 1265.8165 0.9080 0.0000 35133.0485 -53013.6426 307.8139 -88146.6911 -52821.2890 308.8625 -12180.8409 -157.1114 457376.7903 9.8789 7.5533 SMD 2938200 -23.0896 -6.9241 -24.4079 0 -0 28.0646 PRESSURE: 2938200 -11594.8 439.135 30.2028 439.135 -11609.1 225.874 1.68887 252.786 -13146.4 GPRESSURE: 2938200 556.559 147.311 61.5715 144.814 756.55 233.256 116.315 277.402 -978.342 PRESSAVG: 2938200 653.012 114.01 133.621 114.01 534.079 -16.0476 112.969 4.65914 -1150.81 GPRESSAVG: 2938200 659.601 99.8814 141.016 117.187 536.552 -22.2788 102.077 8.30444 -1147.98 ENERGY: 2938200 6467.7702 12272.3796 5000.2547 263.0324 -113333.9415 1340.6720 3.0992 0.0000 34981.0317 -53005.7018 306.4820 -87986.7334 -52825.0711 308.3221 -12116.7687 111.5890 457151.2031 12.0943 16.0580 SMD 2938300 -22.9096 -6.36489 -24.8243 0 -0 56.9258 PRESSURE: 2938300 -12088.9 -276.735 674.119 -276.735 -11725.3 400.7 664.218 423.613 -12960.4 GPRESSURE: 2938300 600.048 -151.744 574.238 -106.594 620.955 385 524.117 448.841 -851.702 PRESSAVG: 2938300 644.197 28.6763 144.914 28.6763 556.804 86.5194 127.955 113.388 -1151.28 GPRESSAVG: 2938300 661.981 49.7581 143.666 29.8088 553.058 93.8853 123.405 119.948 -1153.32 ENERGY: 2938300 6506.7598 12153.8919 5002.9866 240.4103 -113702.2428 1415.9466 1.6469 0.0000 35404.1772 -52976.4235 310.1894 -88380.6007 -52796.6953 309.7737 -12258.1890 123.1002 456290.8876 16.5727 20.5733 SMD 2938400 -23.1278 -6.1814 -24.4553 0 -0 31.2202 PRESSURE: 2938400 -11907 -110.611 -57.5848 -110.611 -12412.2 213.219 -50.177 235.554 -13256.4 GPRESSURE: 2938400 716.662 -188.459 166.838 169.294 128.271 127.436 116.127 76.2137 -1101.33 PRESSAVG: 2938400 657.134 7.20203 163.094 7.20203 420.058 233.52 162.154 255.94 -1110.48 GPRESSAVG: 2938400 637.599 -13.2295 166.022 24.5007 417.532 225.044 178.222 239.312 -1118.09 ENERGY: 2938400 6434.8574 12271.8925 5047.7825 231.1676 -113766.7200 1507.2359 1.9919 0.0000 35304.1306 -52967.6617 309.3128 -88271.7923 -52785.0850 309.8726 -12525.1946 -85.4643 455872.8912 -11.0976 -20.9854 SMD 2938500 -23.2876 -6.46742 -23.442 0 0 -39.2552 PRESSURE: 2938500 -11500.2 -215.028 137.726 -215.028 -11516.7 588.31 142.778 607.737 -13070.8 GPRESSURE: 2938500 1136.05 -67.903 243.775 -119.859 941.756 454.542 70.3923 463.937 -1125.97 PRESSAVG: 2938500 730.465 28.505 117.967 28.505 464.345 136.988 125.647 159.186 -1188.06 GPRESSAVG: 2938500 728.896 35.682 117.978 14.0599 460.794 137.414 122.515 166.599 -1179.99 ENERGY: 2938500 6430.4382 12176.4347 5017.5910 234.0463 -113705.8801 1485.4907 2.3004 0.0000 35464.2180 -52895.3609 310.7154 -88359.5789 -52710.5099 310.1776 -12029.2388 317.2790 455161.6945 2.2517 3.2342 SMD 2938600 -23.2158 -5.5837 -23.2454 0 0 -52.9831 PRESSURE: 2938600 -11719.4 -427.896 402.812 -427.896 -11737.7 -111.098 408.597 -95.0548 -13514.7 GPRESSURE: 2938600 295.712 -359.228 169.916 -347.85 309.522 -52.3788 158.556 100.528 -1580.94 PRESSAVG: 2938600 801.38 -2.31689 163.313 -2.31689 342.572 140.86 168.457 158.369 -1138.82 GPRESSAVG: 2938600 794.555 -9.09547 157.306 4.64495 349.287 146.763 157.934 153.559 -1139.91 ENERGY: 2938600 6477.0131 12259.9778 4981.7291 235.0045 -113371.9036 1160.8427 1.6512 0.0000 35324.6805 -52931.0047 309.4929 -88255.6852 -52746.6676 309.0696 -12323.9192 -325.2337 456217.1136 1.7101 1.3101 SMD 2938700 -23.8935 -5.8557 -24.1789 0 -0 11.8011 PRESSURE: 2938700 -11327.9 -36.127 277.681 -36.127 -11114.7 110.951 270.657 121.189 -12894.7 GPRESSURE: 2938700 590.659 -115.075 135.793 -127.044 885.236 -0.480352 207.177 108.797 -971.96 PRESSAVG: 2938700 820.966 44.1625 149.044 44.1625 458.491 77.6787 146.951 89.7091 -1227.28 GPRESSAVG: 2938700 821.716 55.7833 156.996 30.7426 464.003 78.9249 149.339 97.3591 -1232.13 ENERGY: 2938700 6400.7225 12055.0800 5028.4995 247.2005 -113265.0151 1298.2137 0.7652 0.0000 35269.9215 -52964.6121 309.0131 -88234.5337 -52777.7423 309.8736 -11779.0866 167.9785 457817.1488 17.3916 17.8641 SMD 2938800 -24.0146 -6.41774 -24.6015 0 -0 41.0941 PRESSURE: 2938800 -11317.4 143.099 134.67 143.099 -11650.4 -144.449 120.882 -131.146 -13680.5 GPRESSURE: 2938800 986.168 114.027 -102.298 13.4264 584.432 -260.885 11.1022 -43.2389 -1282.84 PRESSAVG: 2938800 660.091 18.6085 123.624 18.6085 480.182 25.9976 117.495 40.3674 -1254.79 GPRESSAVG: 2938800 673.315 12.6818 118.513 24.6151 477.098 18.2751 126.325 37.9247 -1247.35 ENERGY: 2938800 6460.0754 12132.1526 5014.5357 241.7721 -113666.1787 1337.1087 1.1572 0.0000 35490.7244 -52988.6527 310.9477 -88479.3771 -52790.2965 309.1869 -12216.1147 95.9194 456931.1264 -38.1723 -32.3108 SMD 2938900 -23.7951 -6.03687 -24.5018 0 -0 34.1022 PRESSURE: 2938900 -11865.6 258.807 328.587 258.807 -11769.9 -43.6699 318.01 -22.3865 -13400.1 GPRESSURE: 2938900 400.005 20.7477 180.304 66.0974 275.858 163.482 113.8 197.149 -1306.49 PRESSAVG: 2938900 608.124 103.038 180.002 103.038 485.897 86.2705 164.214 103.62 -1133.17 GPRESSAVG: 2938900 602.065 95.4683 182.88 97.7776 489.525 87.1198 158.121 110.158 -1138.35 ENERGY: 2938900 6389.1763 12288.5493 4982.6525 258.5677 -113684.6074 1404.4236 1.1822 0.0000 35384.7790 -52975.2768 310.0194 -88360.0558 -52783.8344 309.2887 -12345.1986 -210.2089 457273.6480 -13.0479 -15.5867 SMD 2939000 -23.3751 -5.60609 -23.5111 0 0 -34.8049 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2939000 -11361.5 339.213 132.855 339.213 -11861.4 -144.303 133.223 -125.037 -13226.1 GPRESSURE: 2939000 942.417 67.7845 93.6344 146.174 518.603 -152.546 190.303 -29.0941 -1081.6 PRESSAVG: 2939000 720.575 72.9211 63.0022 72.9211 547.51 90.4116 54.7212 110.308 -1239.94 GPRESSAVG: 2939000 722.243 77.1536 60.5604 77.9111 543.744 98.6893 62.806 104.278 -1246.25 TIMING: 2939000 CPU: 68375.3, 0.0232695/step Wall: 68375.3, 0.0232695/step, 19.7855 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2939000 6396.2929 12253.5869 4967.6354 241.3159 -113500.4420 1147.0786 1.0042 0.0000 35437.6449 -53055.8832 310.4826 -88493.5281 -52869.2063 310.0426 -12149.6768 126.4722 457440.8068 9.3800 6.5776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2939000 WRITING COORDINATES TO DCD FILE AT STEP 2939000 WRITING COORDINATES TO RESTART FILE AT STEP 2939000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2939000 FINISHED WRITING RESTART VELOCITIES SMD 2939100 -23.391 -5.14184 -23.3028 0 0 -49.3446 PRESSURE: 2939100 -11632.8 384.817 299.789 384.817 -11895.7 500.527 286.209 522.295 -14124.3 GPRESSURE: 2939100 449.666 194.943 257.871 123.947 340.684 387.981 162.33 267.438 -1788.66 PRESSAVG: 2939100 637.306 29.0459 37.9215 29.0459 599.168 122.077 34.0072 142.157 -1230.17 GPRESSAVG: 2939100 631.156 23.0624 42.7793 26.4906 595.541 115.625 28.6739 147.305 -1220.89 ENERGY: 2939100 6439.3032 12212.1619 5035.7769 248.2231 -113429.0599 1213.6649 1.3240 0.0000 35281.3530 -52997.2529 309.1133 -88278.6059 -52812.1138 309.4715 -12550.9609 -332.7699 456967.6588 2.0999 1.9373 SMD 2939200 -23.5839 -5.30545 -23.4838 0 0 -36.837 PRESSURE: 2939200 -11420.6 -330.408 -105.277 -330.408 -11851.9 556.852 -116.562 570.748 -13923.7 GPRESSURE: 2939200 320.685 -222.034 68.0225 -288.011 409.649 359.994 0.118092 225.976 -1804.47 PRESSAVG: 2939200 675.43 -5.68063 58.1241 -5.68063 751.763 126.609 47.4223 146.199 -1357.19 GPRESSAVG: 2939200 672.342 -3.78219 47.8453 0.298257 745.292 122.153 56.035 142.521 -1359.08 ENERGY: 2939200 6573.2567 12254.5816 4983.7448 253.6787 -113325.2348 1076.2500 1.0461 0.0000 35213.7268 -52968.9501 308.5208 -88182.6769 -52781.3242 309.2662 -12398.7369 -358.0447 456176.6437 23.3342 19.5176 SMD 2939300 -24.0277 -5.78509 -23.5551 0 0 -31.9568 PRESSURE: 2939300 -10906.9 -218.458 -166.87 -218.458 -11453.6 414.285 -184.303 427.892 -13396.3 GPRESSURE: 2939300 1101.41 54.217 111.966 -47.6641 940.109 344.574 -127.335 431.327 -1262.28 PRESSAVG: 2939300 607.204 -54.2699 -22.7485 -54.2699 605.007 133.046 -39.469 145.785 -1277.06 GPRESSAVG: 2939300 617.97 -52.6833 -24.2367 -45.7067 615.288 134.71 -45.6645 146.972 -1277.84 ENERGY: 2939300 6455.3005 12237.0190 5027.9624 242.7366 -113171.0325 1047.4925 1.9564 0.0000 35068.1229 -53090.4421 307.2451 -88158.5650 -52899.1530 308.7423 -11918.9201 259.7468 455881.6317 -21.6151 -14.8606 SMD 2939400 -23.5341 -6.0045 -23.6419 0 0 -25.9925 PRESSURE: 2939400 -11454 140.465 -460.505 140.465 -11614.4 540.152 -473.714 542.958 -14270.9 GPRESSURE: 2939400 399.844 65.9683 -196.719 206.158 263.201 603.654 -246.724 475.997 -2066.16 PRESSAVG: 2939400 697.341 -30.5259 -20.887 -30.5259 593.569 123.153 -31.4195 129.388 -1370.52 GPRESSAVG: 2939400 694.554 -28.0552 -0.807471 -36.735 589.283 119.898 -32.9922 130.118 -1361.83 ENERGY: 2939400 6456.9936 12233.6841 5026.3136 241.4221 -113263.6301 864.4370 0.9061 0.0000 35354.2046 -53085.6689 309.7516 -88439.8735 -52899.8451 308.7150 -12446.4122 -467.7034 456358.5200 -26.5375 -25.9993 SMD 2939500 -23.4885 -5.80763 -23.3726 0 0 -44.7724 PRESSURE: 2939500 -11478.1 84.0684 -118.05 84.0684 -11866.1 175.068 -130.872 178.757 -13705.8 GPRESSURE: 2939500 655.343 21.9789 6.29043 34.7422 218.165 191.304 50.9844 126.652 -1564.47 PRESSAVG: 2939500 751.349 -52.842 -32.9415 -52.842 587.392 40.6552 -47.9019 46.8869 -1291.12 GPRESSAVG: 2939500 757.18 -57.9148 -45.7074 -56.3846 593.493 49.4112 -54.1426 52.9793 -1303.51 ENERGY: 2939500 6482.0121 12383.1506 4999.0110 247.3105 -113010.5967 857.0234 1.0456 0.0000 34994.4497 -53046.5937 306.5996 -88041.0435 -52865.8898 308.9259 -12350.0021 -230.3219 456263.6063 15.8722 15.7197 SMD 2939600 -23.2946 -5.61021 -23.1797 0 0 -58.2468 PRESSURE: 2939600 -11699.7 280.556 -180.947 280.556 -12120.3 128.494 -189.307 139.975 -13051 GPRESSURE: 2939600 848.379 146.258 10.5846 57.2209 169.964 49.8632 45.7015 -0.667173 -979.503 PRESSAVG: 2939600 760.883 -19.4753 50.72 -19.4753 538.263 85.8568 44.1 95.3824 -1264.08 GPRESSAVG: 2939600 762.544 -15.98 49.6591 -11.8914 539.022 85.2429 43.662 83.6449 -1258.14 ENERGY: 2939600 6456.0208 12277.0387 4994.8564 238.8397 -113328.9836 1172.5718 1.4001 0.0000 35076.3534 -53111.9027 307.3172 -88188.2561 -52921.4329 308.2417 -12290.3552 12.9466 456714.9918 11.6884 14.4757 SMD 2939700 -23.4401 -5.51208 -23.5431 0 0 -33.0654 PRESSURE: 2939700 -12385 -226.917 -245.487 -226.917 -12047.1 46.175 -255.628 55.3515 -13265.7 GPRESSURE: 2939700 117.126 -194.316 -2.92994 -332.637 213.788 104.333 47.2797 102.321 -1449.23 PRESSAVG: 2939700 795.092 -12.6441 50.4608 -12.6441 450.537 92.7245 42.4195 106.078 -1316.45 GPRESSAVG: 2939700 798.362 -7.07487 49.9365 -19.9127 443.52 91.9537 55.2943 103.379 -1319.62 ENERGY: 2939700 6581.7262 12178.5209 5014.7655 243.9332 -113507.0042 1256.2615 1.0001 0.0000 35174.0200 -53056.7769 308.1729 -88230.7968 -52878.1582 308.6150 -12565.9247 -372.7704 457363.6154 -23.6053 -25.9136 SMD 2939800 -23.94 -5.48718 -23.9385 0 0 -5.66589 PRESSURE: 2939800 -11266.6 -215.775 -81.5027 -215.775 -11422.2 260.442 -104.336 263.446 -13119.8 GPRESSURE: 2939800 1025.76 -86.8521 -273.309 -222.257 821.889 74.3242 -161.105 78.9075 -910.339 PRESSAVG: 2939800 757.536 -92.0851 -37.6186 -92.0851 450.092 101.149 -54.1424 106.533 -1237.87 GPRESSAVG: 2939800 747.11 -92.9155 -34.0321 -96.491 458.969 94.3946 -69.3738 115.522 -1241.86 ENERGY: 2939800 6495.7344 12158.1959 5004.1400 249.9623 -113612.2177 1325.3170 0.9296 0.0000 35345.5367 -53032.4018 309.6756 -88377.9385 -52846.3590 309.8483 -11936.2073 312.4356 455608.7603 -10.0805 -11.9281 SMD 2939900 -24.1672 -5.917 -23.5432 0 0 -33.1974 PRESSURE: 2939900 -11889.2 -454.619 282.103 -454.619 -12825.4 86.4554 259.109 90.6319 -14063.9 GPRESSURE: 2939900 314.986 -89.98 22.8112 -209.553 -197.546 199.244 144.643 -67.9629 -1940.83 PRESSAVG: 2939900 903.799 -138.075 97.1413 -138.075 444.308 48.7165 74.9414 53.0989 -1349.26 GPRESSAVG: 2939900 898.575 -137.771 98.9267 -137.345 448.282 58.713 72.2343 46.1432 -1345.08 ENERGY: 2939900 6563.0773 12369.6991 4973.4661 268.2101 -113361.1103 1113.0376 1.0298 0.0000 35122.6814 -52949.9088 307.7231 -88072.5902 -52768.3364 309.3979 -12926.1741 -607.7971 456215.7410 -0.3857 0.5918 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2940000 -23.9483 -5.74596 -23.0031 0 0 -70.7898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2940000 -11314.4 -368.816 -75.4817 -368.816 -11610.8 -12.6306 -90.6487 -4.42439 -13528.7 GPRESSURE: 2940000 853.137 -183.104 -161.394 11.5008 529.973 -49.1016 -68.0952 -45.111 -1490.41 PRESSAVG: 2940000 808.091 -119.697 -37.2775 -119.697 397.962 81.8748 -58.6029 88.1057 -1296.42 GPRESSAVG: 2940000 808.632 -107.121 -41.2422 -116.203 393.807 88.3978 -50.4367 86.9663 -1295.01 TIMING: 2940000 CPU: 68398.6, 0.0233494/step Wall: 68398.6, 0.0233494/step, 19.847 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940000 6547.2823 12250.6155 5022.9512 247.6844 -113505.5227 1260.5451 1.5891 0.0000 35102.5778 -53072.2774 307.5470 -88174.8552 -52889.6343 309.3755 -12151.2807 -35.7667 455544.2763 -30.1210 -30.8572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2940000 WRITING COORDINATES TO DCD FILE AT STEP 2940000 WRITING COORDINATES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART VELOCITIES SMD 2940100 -23.6793 -5.81608 -22.9878 0 0 -71.9261 PRESSURE: 2940100 -10979.2 -191.953 509.794 -191.953 -11910.4 34.3179 507.328 43.1543 -12837.9 GPRESSURE: 2940100 1300.75 -106.121 405.637 -173.612 625.633 122.698 292.233 20.045 -789.798 PRESSAVG: 2940100 807.562 -144.929 103.504 -144.929 458.659 -17.4683 94.4247 -10.0943 -1217.58 GPRESSAVG: 2940100 814.691 -163.02 101.359 -144.583 452.257 -21.2126 95.1094 -6.08597 -1217.26 ENERGY: 2940100 6485.2336 12264.5513 5047.2836 255.5253 -113492.1014 1252.9071 2.4629 0.0000 35129.7954 -53054.3422 307.7854 -88184.1376 -52873.2989 308.4249 -11909.1531 378.8620 455044.1577 16.2151 16.5621 SMD 2940200 -23.857 -6.09443 -23.5455 0 0 -33.2491 PRESSURE: 2940200 -11930.7 126.833 92.8845 126.833 -12000 370.333 105.08 380.439 -13042.7 GPRESSURE: 2940200 298.389 170.551 34.7079 230.452 409.71 257.495 126.66 538.7 -844.1 PRESSAVG: 2940200 778.77 -158.611 140.564 -158.611 280.143 78.6408 147.383 90.2698 -1185.81 GPRESSAVG: 2940200 773.24 -161.719 138.332 -145.137 277.925 72.5862 146.512 94.1779 -1185.2 ENERGY: 2940200 6463.5269 12266.3088 4965.9028 251.8880 -113694.9185 1326.3502 2.6085 0.0000 35340.6463 -53077.6871 309.6328 -88418.3334 -52886.1062 308.4307 -12324.4650 -45.3337 456458.7366 -42.2997 -44.6770 LDB: ============= START OF LOAD BALANCING ============== 68447.6 LDB: ============== END OF LOAD BALANCING =============== 68447.6 SMD 2940300 -23.9714 -5.81882 -24.2705 0 -0 17.0581 PRESSURE: 2940300 -10917.7 -157.574 331 -157.574 -11620.5 -89.8368 339.681 -80.2952 -12531.1 GPRESSURE: 2940300 1069.89 -337.838 -0.866914 -139.46 599.328 114.779 289.409 -33.2763 -593.914 PRESSAVG: 2940300 722.247 26.8317 111.835 26.8317 364.241 18.0488 124.993 25.4188 -1061.62 GPRESSAVG: 2940300 724.495 33.6302 114.363 18.518 366.427 12.5923 132.188 29.5006 -1056.77 ENERGY: 2940300 6485.3558 12310.6692 4957.7264 223.8205 -113704.7618 1425.5267 2.2897 0.0000 35269.7349 -53029.6386 309.0115 -88299.3735 -52840.4290 309.4355 -11689.7474 358.4347 456918.3044 8.2896 11.3834 LDB: ============= START OF LOAD BALANCING ============== 68450 LDB: TIME 68450 LOAD: AVG 1.55587 MAX 1.60915 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27214 LDB: TIME 68450 LOAD: AVG 1.55587 MAX 1.60915 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27214 LDB: ============== END OF LOAD BALANCING =============== 68450 SMD 2940400 -24.3836 -5.57074 -24.1231 0 -0 6.74697 PRESSURE: 2940400 -11078.1 -268.444 318.5 -268.444 -12394.3 88.4498 311.909 93.1067 -12775.8 GPRESSURE: 2940400 718.625 -75.1466 249.399 -191.565 -93.2657 176.797 169.92 223.474 -870.424 PRESSAVG: 2940400 679.245 -55.2973 163.613 -55.2973 352.374 109.253 158.061 114.004 -1008.16 GPRESSAVG: 2940400 672.75 -44.2983 170.582 -53.4193 351.416 109.939 150.199 113.475 -1016.25 ENERGY: 2940400 6578.4988 12273.7204 4976.1552 234.9978 -113462.8944 1266.2443 1.8243 0.0000 35080.0595 -53051.3942 307.3497 -88131.4537 -52863.3675 308.9840 -12082.7559 -81.6881 457658.8869 7.8214 2.6381 SMD 2940500 -23.9053 -5.72699 -23.1956 0 0 -57.7653 PRESSURE: 2940500 -12128.8 -181.906 259.048 -181.906 -12650.8 2.01194 259.122 6.86721 -13515.4 GPRESSURE: 2940500 -4.92441 -150.261 263.889 86.5815 -150.252 184.949 -84.2486 64.3683 -1575.71 PRESSAVG: 2940500 678.908 -162.739 200.12 -162.739 411.462 156.994 195.794 162.31 -1004.17 GPRESSAVG: 2940500 688.732 -175.653 195.382 -169.133 415.814 154.762 201.673 158.452 -1008.4 ENERGY: 2940500 6550.7636 12261.1435 5042.2864 258.2027 -113272.4212 1023.3480 0.6592 0.0000 35187.1190 -52948.8988 308.2877 -88136.0178 -52765.3970 308.8026 -12765.0345 -576.9617 457368.0724 28.7350 32.0472 SMD 2940600 -23.2589 -5.91339 -23.2871 0 0 -51.4758 PRESSURE: 2940600 -11069.7 -594.475 68.5346 -594.475 -11939.2 39.6441 64.4275 46.2858 -12801.4 GPRESSURE: 2940600 962.713 -422.45 65.9111 -605.508 597.866 206.141 53.1057 83.1044 -993.149 PRESSAVG: 2940600 609.698 -195.475 187.82 -195.475 439.342 40.0782 183.93 43.1608 -1023.07 GPRESSAVG: 2940600 613.692 -197.84 197.655 -189.702 428.526 45.5492 181.177 40.0628 -1016.58 ENERGY: 2940600 6417.4026 12280.0566 5062.5133 266.2249 -113387.1967 1203.0943 1.6562 0.0000 35221.0776 -52935.1712 308.5852 -88156.2488 -52747.2352 309.2578 -11936.7855 189.1433 457041.5436 8.6559 8.5450 SMD 2940700 -23.6541 -5.98002 -24.2031 0 -0 12.0952 PRESSURE: 2940700 -11033.5 -318.842 -37.5109 -318.842 -11976.9 257.321 -41.8872 261.61 -13253 GPRESSURE: 2940700 1088.47 -212.739 67.4887 -199.481 510.624 72.0734 -54.4083 347.061 -1385.79 PRESSAVG: 2940700 721 -231.247 177.927 -231.247 475.012 112.411 172.272 120.629 -1122.04 GPRESSAVG: 2940700 710.797 -235.048 166.81 -225.638 480.483 104.477 167.93 118.788 -1115.33 ENERGY: 2940700 6513.2098 12264.1315 4985.5882 269.0564 -113638.8315 1476.4797 1.2482 0.0000 35252.5962 -52876.5216 308.8613 -88129.1178 -52686.5190 309.5928 -12087.7878 71.1024 457828.5850 24.6559 25.3157 SMD 2940800 -23.3983 -6.01484 -24.1131 0 -0 5.7703 PRESSURE: 2940800 -11300.6 -6.92228 56.5662 -6.92228 -11699.9 42.0459 60.3759 55.5921 -12384.9 GPRESSURE: 2940800 966.314 9.1333 79.713 43.8697 540.569 138.122 -103.972 45.5887 -680.091 PRESSAVG: 2940800 701.838 -194.416 111.852 -194.416 334.237 50.5519 112.759 59.7246 -1171.27 GPRESSAVG: 2940800 708.742 -177.397 115.108 -202.45 340.372 52.7788 106.923 59.8461 -1172.71 ENERGY: 2940800 6359.0553 12308.6253 4987.5679 257.3351 -113580.2864 1439.3449 1.5409 0.0000 35371.5186 -52855.2985 309.9032 -88226.8171 -52669.6300 309.7562 -11795.1412 275.5973 457322.1739 -45.0661 -41.1975 SMD 2940900 -22.7973 -6.23936 -23.4349 0 0 -41.4192 PRESSURE: 2940900 -11459.1 -302.383 197.802 -302.383 -11407.1 190.432 187.703 210.738 -13480.5 GPRESSURE: 2940900 839.091 -273.858 31.3807 -153.379 596.917 85.8378 52.6855 199.94 -1531.83 PRESSAVG: 2940900 773.103 -195.691 159.093 -195.691 439.296 50.4614 154.981 66.8811 -1140.11 GPRESSAVG: 2940900 771.315 -215.086 155.464 -187.752 429.158 65.3498 160.836 64.2559 -1141.44 ENERGY: 2940900 6461.1580 12238.8621 4991.5540 265.3900 -113298.5863 1244.3945 1.6655 0.0000 35216.1233 -52879.4389 308.5418 -88095.5622 -52692.3210 309.5999 -12115.5609 -31.9408 456932.6927 24.0959 19.6767 SMD 2941000 -23.4897 -5.97832 -23.2026 0 0 -57.624 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2941000 -11331.5 -521.511 524.594 -521.511 -11746.3 396.547 506.75 418.362 -12764.8 GPRESSURE: 2941000 978.552 -220.708 189.606 -407.128 472.947 89.8375 177.047 261.855 -573.451 PRESSAVG: 2941000 824.845 -150.162 117.612 -150.162 438.105 96.846 102.489 117.182 -1253.77 GPRESSAVG: 2941000 826.322 -142.403 112.563 -147.878 441.738 89.3225 97.9879 123.146 -1245.24 TIMING: 2941000 CPU: 68421.7, 0.0231109/step Wall: 68421.7, 0.0231109/step, 19.6379 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2941000 6437.3114 12337.1991 5018.2208 260.2838 -113594.3268 1333.6377 3.0086 0.0000 35381.0831 -52823.5823 309.9870 -88204.6654 -52635.5995 310.3565 -11947.5070 292.6827 455671.9029 3.0584 7.6051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2941000 WRITING COORDINATES TO DCD FILE AT STEP 2941000 WRITING COORDINATES TO RESTART FILE AT STEP 2941000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2941000 FINISHED WRITING RESTART VELOCITIES SMD 2941100 -23.569 -5.25667 -23.4981 0 0 -37.1633 PRESSURE: 2941100 -11837.7 -289.909 508.225 -289.909 -12252.6 101.276 498.915 125.6 -13162.8 GPRESSURE: 2941100 366.74 -129.622 -11.9611 -163.001 -47.1145 -183.25 294.065 133.552 -1159.18 PRESSAVG: 2941100 792.916 -65.8413 91.6045 -65.8413 378.285 20.1103 79.5996 43.8456 -1063.64 GPRESSAVG: 2941100 790.065 -67.9384 79.9553 -72.6707 378.459 13.7902 82.4968 47.5717 -1068.56 ENERGY: 2941100 6409.6611 12249.2713 4970.4492 271.2884 -113461.9958 1219.9581 4.3281 0.0000 35438.5786 -52898.4610 310.4908 -88337.0396 -52707.1391 310.7880 -12417.6992 -279.8500 456521.8934 35.8548 33.3199 SMD 2941200 -23.3576 -4.73922 -23.4059 0 0 -43.6407 PRESSURE: 2941200 -11098.1 22.538 295.578 22.538 -11531.8 45.0762 290.938 62.9091 -12249.3 GPRESSURE: 2941200 1276.34 88.2006 101.258 66.6077 827.374 150.195 -59.2785 71.8769 -418.129 PRESSAVG: 2941200 658.727 -113.79 160.381 -113.79 463.891 130.462 152.732 150.886 -1134.86 GPRESSAVG: 2941200 664.134 -103.744 170.689 -127.636 463.836 136.2 161.373 149.169 -1141.58 ENERGY: 2941200 6388.5213 12224.2550 4936.5103 260.6072 -113511.7510 1452.0446 2.8238 0.0000 35355.1631 -52891.8256 309.7600 -88246.9887 -52705.1131 310.0874 -11626.3698 561.8630 456127.7595 -4.0789 -4.5351 SMD 2941300 -23.3268 -4.85839 -23.7503 0 0 -19.7838 PRESSURE: 2941300 -11817.5 -299.406 177.929 -299.406 -11362.1 332.634 171.723 347.246 -13229.8 GPRESSURE: 2941300 553.068 -223.005 15.7207 -231.182 521.636 210.059 55.323 242.921 -1068 PRESSAVG: 2941300 670.081 -153.251 -34.4995 -153.251 487.369 39.9429 -41.5795 57.4423 -1118.99 GPRESSAVG: 2941300 664.852 -158.227 -21.1729 -141.589 489.116 40.1366 -46.8264 64.515 -1124.31 ENERGY: 2941300 6491.7884 12340.9555 5016.3542 243.7343 -113360.0296 1224.8487 1.6341 0.0000 35167.5676 -52873.1467 308.1164 -88040.7143 -52688.6493 309.2966 -12136.4918 2.2363 457206.5747 12.8192 9.8860 SMD 2941400 -23.3074 -5.61163 -23.7466 0 0 -20.1076 PRESSURE: 2941400 -11811.7 -152.53 245.987 -152.53 -11993.5 -7.45039 241.819 -6.35482 -13373.3 GPRESSURE: 2941400 521.429 92.3456 294.733 -101.471 118.407 -0.274431 200.241 5.54214 -1163.29 PRESSAVG: 2941400 585.903 -113.292 106.925 -113.292 449.684 83.1975 101.864 89.8929 -1035.25 GPRESSAVG: 2941400 585.09 -113.878 100.903 -113.253 449.767 76.7105 103.164 95.3067 -1030.5 ENERGY: 2941400 6508.1757 12416.5457 5005.9878 249.2650 -113507.0346 1135.4290 0.7383 0.0000 35173.8165 -53017.0766 308.1711 -88190.8931 -52832.6124 308.9828 -12392.8199 -174.4834 457518.2768 0.1136 1.4529 SMD 2941500 -23.134 -6.32684 -23.7437 0 0 -20.3767 PRESSURE: 2941500 -11932.4 -321.687 126.916 -321.687 -11495.8 140.448 136.032 129.715 -13355.8 GPRESSURE: 2941500 471.161 -280.085 75.9262 -0.137659 723.018 179.76 119.377 91.9664 -1343.22 PRESSAVG: 2941500 649.353 -180.717 165.099 -180.717 457.3 156.245 166.87 151.362 -1162.48 GPRESSAVG: 2941500 647.06 -176.678 155.903 -185.96 459.076 165.088 168.782 140.933 -1160.52 ENERGY: 2941500 6505.8910 12385.1848 4969.4233 249.0406 -113618.9931 1278.5457 1.0107 0.0000 35238.5068 -52991.3902 308.7379 -88229.8970 -52799.4783 308.7426 -12261.3294 -49.6819 457310.3494 -18.6086 -18.1283 SMD 2941600 -23.2105 -5.8176 -23.6985 0 0 -23.5849 PRESSURE: 2941600 -11808.6 -51.5061 287.601 -51.5061 -12363.7 -85.297 289.535 -87.1293 -13461.3 GPRESSURE: 2941600 428.85 -36.6304 451.086 66.8849 186.809 -185.197 346.544 -210.019 -1454.9 PRESSAVG: 2941600 674.403 -217.91 17.6984 -217.91 518.631 66.5356 21.0389 57.8024 -1172.5 GPRESSAVG: 2941600 677.868 -226.563 28.2822 -220.428 522.647 63.6249 11.0075 58.5273 -1181.86 ENERGY: 2941600 6435.4698 12330.8974 5005.3027 246.6079 -113243.5178 1073.7579 0.2013 0.0000 35193.8156 -52957.4653 308.3463 -88151.2809 -52770.8787 308.9429 -12544.5278 -279.7455 457866.3240 6.8451 6.2172 SMD 2941700 -23.2612 -5.58051 -23.4201 0 0 -43.0018 PRESSURE: 2941700 -11978.2 -10.113 189.392 -10.113 -11916.9 165.506 189.982 160.837 -13540.6 GPRESSURE: 2941700 435.112 -144.564 153.12 -48.9269 294.01 84.6461 110.107 115.555 -1159.99 PRESSAVG: 2941700 744.085 -145.773 61.4623 -145.773 543.751 136.193 64.4541 136.862 -1236.42 GPRESSAVG: 2941700 736.684 -143.01 61.7099 -137.904 541.485 132.28 62.1011 140.34 -1223.63 ENERGY: 2941700 6496.0741 12321.6528 4984.1410 243.1067 -113554.2670 1307.5707 1.0130 0.0000 35326.3711 -52874.3376 309.5077 -88200.7086 -52688.5053 309.7080 -12478.5627 -143.6233 455932.5754 17.1372 18.1794 SMD 2941800 -23.2977 -5.79012 -23.7058 0 0 -23.2187 PRESSURE: 2941800 -11612.7 -328.707 517.447 -328.707 -11647.8 -121.853 528.88 -132.755 -12831.4 GPRESSURE: 2941800 445.496 -11.1711 413.562 -137.848 611.65 78.9896 261.391 116.63 -909.685 PRESSAVG: 2941800 707.744 -157.445 -40.1748 -157.445 452.379 88.1696 -34.979 82.296 -1113.96 GPRESSAVG: 2941800 704.93 -154.689 -43.1258 -158.332 447.376 92.3839 -37.4052 81.683 -1122.6 ENERGY: 2941800 6383.7398 12320.7163 4974.9904 235.6216 -113366.7128 1216.2187 1.4155 0.0000 35200.2958 -53033.7146 308.4031 -88234.0105 -52848.3902 310.0521 -12030.6052 49.1538 456423.7289 15.3884 9.9010 SMD 2941900 -23.2713 -6.16929 -23.7558 0 0 -19.8176 PRESSURE: 2941900 -11682.2 -183.44 -233.337 -183.44 -11538.4 -143.19 -222.753 -153.097 -12550.3 GPRESSURE: 2941900 589.423 -147.704 -182.829 -72.638 431.715 -113.998 -49.9226 -18.643 -733.949 PRESSAVG: 2941900 629.018 -161.413 35.7285 -161.413 485.358 35.4853 46.1438 26.8901 -1045.25 GPRESSAVG: 2941900 632.247 -162.344 32.2192 -153.318 488.873 36.2067 54.2711 22.5524 -1045.79 ENERGY: 2941900 6451.8281 12302.8877 4998.4488 242.7448 -113417.5074 1146.5561 1.3491 0.0000 35209.6945 -53063.9983 308.4854 -88273.6928 -52880.2368 308.9408 -11923.6245 95.7298 456753.1064 23.0419 25.1109 SMD 2942000 -22.9505 -6.4983 -23.6898 0 0 -24.4692 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2942000 -11498.8 -178.517 -209.155 -178.517 -11575.6 -104.184 -203.931 -118.34 -13537 GPRESSURE: 2942000 606.097 -94.1895 -133.088 -93.6159 344.607 -147.014 -257.815 -170.679 -1556 PRESSAVG: 2942000 710.851 -74.0921 86.7215 -74.0921 387.065 10.0501 92.6132 -1.47792 -1056.8 GPRESSAVG: 2942000 722.588 -84.2185 96.8487 -89.4428 382.187 3.76712 86.9743 2.77486 -1052.61 TIMING: 2942000 CPU: 68445.1, 0.0233263/step Wall: 68445.1, 0.0233263/step, 19.8144 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2942000 6383.4179 12138.6449 5022.1770 254.6354 -113250.3752 1058.9069 0.9222 0.0000 35281.2450 -53110.4260 309.1123 -88391.6710 -52919.2530 309.1737 -12203.7866 -201.7652 457261.9427 13.7039 17.3877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2942000 WRITING COORDINATES TO DCD FILE AT STEP 2942000 WRITING COORDINATES TO RESTART FILE AT STEP 2942000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2942000 FINISHED WRITING RESTART VELOCITIES SMD 2942100 -22.9783 -5.67494 -23.4072 0 0 -44.1771 PRESSURE: 2942100 -11359.4 -489.703 -66.9578 -489.703 -11837.1 52.7429 -60.2166 36.8235 -13332.7 GPRESSURE: 2942100 903.657 -166.901 -130.354 -138.664 522.853 93.7743 -145.109 -154.956 -1158.08 PRESSAVG: 2942100 812.396 -195.617 81.594 -195.617 388.824 9.9679 81.4256 -1.25109 -1140.53 GPRESSAVG: 2942100 811.172 -184.036 73.8165 -183.086 393.599 15.2061 83.5887 -3.19531 -1141.18 ENERGY: 2942100 6455.9967 12143.0574 4971.1181 244.2503 -113617.8205 1430.0660 1.1244 0.0000 35376.7615 -52995.4462 309.9492 -88372.2077 -52818.0060 308.7399 -12176.4025 89.4762 455560.2655 20.2295 21.1963 SMD 2942200 -23.1848 -5.61348 -23.3933 0 0 -45.2086 PRESSURE: 2942200 -11415.3 -646.099 4.30911 -646.099 -11871.1 -27.8014 26.2345 -29.2861 -13610 GPRESSURE: 2942200 1016.05 -381.101 -47.2838 -496.07 511.19 -37.7649 -44.0266 52.418 -1329.04 PRESSAVG: 2942200 852.98 -205.106 84.7335 -205.106 444.329 -15.9611 103.254 -25.5036 -1366.53 GPRESSAVG: 2942200 846.516 -200.461 81.9069 -211.366 449.349 -15.1775 104.286 -33.0883 -1366.56 ENERGY: 2942200 6434.1098 12182.0083 5002.7339 238.7594 -113607.0982 1395.9903 1.9029 0.0000 35339.8463 -53011.7473 309.6258 -88351.5936 -52819.8102 309.6492 -12298.7891 66.0650 455525.6770 -23.0741 -23.5634 SMD 2942300 -22.8681 -6.0255 -23.7131 0 0 -23.0628 PRESSURE: 2942300 -12042 -193.164 22.9581 -193.164 -11705.3 167.282 43.2985 161.4 -13775.7 GPRESSURE: 2942300 502.691 -8.47354 17.5928 60.5772 701.684 78.0354 3.6784 152.944 -1321.81 PRESSAVG: 2942300 829.133 -125.418 47.3192 -125.418 502.599 8.31984 72.8997 2.72746 -1239.73 GPRESSAVG: 2942300 831.584 -130.758 52.7196 -126.889 496.855 7.33878 91.5278 5.98371 -1238.4 ENERGY: 2942300 6480.2339 12204.3759 4979.5098 238.1125 -113525.3439 1291.8137 1.8054 0.0000 35345.0433 -52984.4493 309.6713 -88329.4926 -52796.6223 309.7609 -12507.6658 -39.1454 456102.5688 30.6689 30.0116 SMD 2942400 -22.5836 -5.81365 -23.5406 0 0 -35.1131 PRESSURE: 2942400 -11339.6 40.2246 121.523 40.2246 -11710.5 -291.839 133.886 -303.857 -13164.6 GPRESSURE: 2942400 832.344 122.745 -23.9655 -209.051 640.627 -186.1 -153.602 -65.9393 -1091.48 PRESSAVG: 2942400 739.947 -147.151 123.553 -147.151 461.973 27.7494 136.048 18.9196 -1201.26 GPRESSAVG: 2942400 734.818 -151.914 123.386 -146.062 449.875 31.0638 122.555 16.7892 -1202.68 ENERGY: 2942400 6516.7428 12231.8895 4960.3485 257.6012 -113577.9306 1287.5175 1.5255 0.0000 35302.0176 -53020.2881 309.2943 -88322.3057 -52828.5554 309.6959 -12071.5523 127.1645 455923.5357 0.2214 -5.9944 SMD 2942500 -23.069 -5.35876 -23.3181 0 0 -50.6444 PRESSURE: 2942500 -10964.3 35.3246 378.516 35.3246 -11507.5 116.67 386.498 118.003 -13385.5 GPRESSURE: 2942500 689.611 205.756 234.297 81.996 600.048 126.11 216.439 196.185 -1260.28 PRESSAVG: 2942500 776.994 -119.807 150.942 -119.807 476.247 93.8775 164.23 86.0746 -1282.42 GPRESSAVG: 2942500 772.722 -115.56 150.091 -110.247 480.643 80.7571 149.969 75.2837 -1286.09 ENERGY: 2942500 6451.4700 12344.3182 5001.1307 244.2748 -113335.1307 1152.2097 1.5557 0.0000 35115.9831 -53024.1885 307.6644 -88140.1716 -52843.8730 308.9628 -11952.4337 9.7948 456008.4444 -9.7248 -10.9075 SMD 2942600 -23.31 -5.59895 -23.4991 0 0 -38.1387 PRESSURE: 2942600 -11019.7 -343.055 46.882 -343.055 -11773.4 -6.61381 49.3485 -5.87168 -13318.6 GPRESSURE: 2942600 749.73 -366.928 105.008 -227.682 296.328 71.9142 205.471 129.997 -1221.42 PRESSAVG: 2942600 741.104 -120.603 112.342 -120.603 494.35 36.6054 113.698 35.5035 -1236.52 GPRESSAVG: 2942600 741.359 -111.543 111.854 -133.192 511.659 42.8232 133.955 49.4822 -1228.72 ENERGY: 2942600 6457.7647 12361.6858 4971.4426 238.6709 -113588.0576 1202.0763 0.7327 0.0000 35194.2437 -53161.4408 308.3501 -88355.6846 -52974.1371 309.5410 -12037.2372 -58.4546 456029.1015 -0.3537 8.1002 SMD 2942700 -23.3478 -5.64072 -23.4186 0 0 -43.7985 PRESSURE: 2942700 -11177.4 63.7844 160.1 63.7844 -11846.9 225.763 163.448 213.542 -13234.8 GPRESSURE: 2942700 930.838 -161.814 220.618 -165.391 520.107 154.159 -48.1941 -21.1474 -1214.58 PRESSAVG: 2942700 696.46 6.79862 115.07 6.79862 498.759 27.4938 116.187 19.6722 -1218.54 GPRESSAVG: 2942700 708.392 -4.03961 118.348 11.7466 492.142 34.0763 119.263 12.7922 -1222.09 ENERGY: 2942700 6380.5700 12245.2459 5022.1476 246.4388 -113651.1171 1323.5806 0.4800 0.0000 35150.5488 -53282.1054 307.9672 -88432.6543 -53095.7603 308.2616 -12086.3675 78.7876 455603.4815 -7.7730 -7.1866 SMD 2942800 -22.9986 -5.5784 -23.2027 0 0 -58.869 PRESSURE: 2942800 -11489.6 80.5661 75.7488 80.5661 -12472.2 358.367 83.2534 349.139 -13488.1 GPRESSURE: 2942800 904.659 -18.2462 175.811 -63.8788 428.229 95.8398 20.2462 245.598 -1288.3 PRESSAVG: 2942800 707.503 -88.1795 125.639 -88.1795 545.718 104.892 131.431 91.794 -1213.87 GPRESSAVG: 2942800 710.226 -84.9866 116.465 -87.9596 546.762 99.21 109.795 95.7513 -1216.35 ENERGY: 2942800 6381.3544 12245.7816 5004.6144 256.5805 -113781.7927 1380.5706 0.6097 0.0000 35299.4978 -53212.7838 309.2722 -88512.2816 -53022.9593 308.5031 -12483.3255 14.8610 455956.7297 13.1163 13.5445 SMD 2942900 -23.3994 -5.73028 -23.709 0 0 -23.7584 PRESSURE: 2942900 -11974.4 -297.675 -92.0645 -297.675 -11981.8 -13.8707 -90.6583 -19.0946 -13145.7 GPRESSURE: 2942900 522.319 -422.919 74.4862 -39.4879 393.512 24.0598 152.374 19.7334 -1306.33 PRESSAVG: 2942900 645.817 -189.052 0.0446231 -189.052 482.568 82.5297 4.28588 78.6701 -1061.63 GPRESSAVG: 2942900 635.712 -200.786 12.3651 -198.475 475.407 85.9369 9.52603 71.5962 -1059 ENERGY: 2942900 6371.6351 12367.9416 5007.0410 252.4264 -113425.2048 1214.7623 1.3569 0.0000 34979.9688 -53230.0729 306.4727 -88210.0417 -53036.3706 309.1607 -12367.2800 -130.1659 455471.9060 22.2503 17.3745 SMD 2943000 -24.0122 -6.10349 -24.1513 0 -0 6.90113 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 2943000 WRITING COORDINATES TO RESTART FILE AT STEP 2943000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2943000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2943000 -11598.6 -390.218 243.987 -390.218 -11717.3 -254.405 252.899 -264.894 -13213.4 GPRESSURE: 2943000 767.62 -211.116 405.027 -79.4213 625.911 -262.222 167.86 -121.391 -1051.33 PRESSAVG: 2943000 626.462 -108.767 93.5181 -108.767 450.635 18.4033 98.3276 9.75765 -1099.17 GPRESSAVG: 2943000 631.469 -87.4693 84.0983 -104.816 447.278 17.9315 111.438 18.3232 -1102.54 TIMING: 2943000 CPU: 68468.4, 0.0233071/step Wall: 68468.4, 0.0233071/step, 19.7916 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2943000 6411.9006 12267.3410 4941.4538 239.6219 -113636.7694 1347.0161 1.0310 0.0000 35171.6836 -53256.7213 308.1524 -88428.4050 -53073.8204 308.6817 -12176.4594 114.0680 454487.6909 -7.3581 -7.9296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2943000 SMD 2943100 -24.162 -5.94636 -23.9475 0 0 -7.32754 PRESSURE: 2943100 -11843.9 -51.3273 86.9715 -51.3273 -11989.3 164.726 96.603 151.195 -13751.7 GPRESSURE: 2943100 514.489 -80.9564 14.4104 -242.993 553.936 -2.70813 0.764564 306.336 -1545.37 PRESSAVG: 2943100 616.251 -58.9441 141.233 -58.9441 609.245 80.3429 156.187 68.1383 -1236.26 GPRESSAVG: 2943100 619.341 -70.286 152.431 -66.8323 612.086 77.0085 137.698 70.9974 -1231.75 ENERGY: 2943100 6492.4981 12238.9519 4988.5734 246.6791 -113451.2724 1162.5464 1.5805 0.0000 35096.4156 -53224.0274 307.4930 -88320.4430 -53041.3051 308.9407 -12528.2791 -158.9818 455799.2921 -3.5873 -0.1080 SMD 2943200 -23.4719 -6.04328 -23.6899 0 0 -25.2947 PRESSURE: 2943200 -11675 -206.625 161.672 -206.625 -11689.2 188.541 176.752 175.731 -13403.5 GPRESSURE: 2943200 477.801 -148.671 -116.648 -249.793 155.755 178.759 170.846 68.1165 -1446 PRESSAVG: 2943200 632.334 -62.1453 2.96332 -62.1453 531.395 63.7312 11.8753 52.3317 -1171.2 GPRESSAVG: 2943200 630.973 -64.8947 1.73892 -44.1027 527.634 65.326 11.5097 46.0462 -1176.77 ENERGY: 2943200 6508.7450 12278.0036 4994.2605 260.1530 -113423.5695 1068.6064 1.7107 0.0000 35133.2756 -53178.8148 307.8159 -88312.0903 -53002.6643 309.1974 -12255.9305 -270.8144 456087.8041 -2.4910 -6.0532 SMD 2943300 -22.9089 -5.62577 -23.5746 0 0 -33.3795 PRESSURE: 2943300 -11873.6 199.085 24.6611 199.085 -11605.7 136.284 32.1903 123.075 -13082.2 GPRESSURE: 2943300 543.821 144.02 107.67 356.82 353.439 180.43 -57.1734 119.628 -997.1 PRESSAVG: 2943300 699.982 27.537 -39.1772 27.537 436.847 163.593 -24.4109 151.507 -1123.11 GPRESSAVG: 2943300 697.995 24.2849 -51.4036 30.0121 442.952 169.234 -15.0199 149.002 -1124.47 ENERGY: 2943300 6507.9674 12166.8178 4967.6482 241.8190 -113809.4622 1456.3798 0.5721 0.0000 35194.0166 -53274.2412 308.3481 -88468.2578 -53090.0611 308.9831 -12187.1759 -33.2799 455026.9445 4.5716 5.4919 SMD 2943400 -23.1314 -5.39719 -24.1014 0 -0 3.15276 PRESSURE: 2943400 -11386.9 157.755 -16.5444 157.755 -11846.9 -209.528 -4.59198 -221.141 -12943.8 GPRESSURE: 2943400 957.171 119.517 -101.998 386.54 325.618 -204.29 -104.959 -124.869 -882.113 PRESSAVG: 2943400 773.704 93.2315 -14.4117 93.2315 475.758 -4.01296 -4.94908 -18.1037 -1201.86 GPRESSAVG: 2943400 783.039 109.429 -5.19647 83.1957 476.948 -10.3207 -13.2104 -12.5833 -1197.89 ENERGY: 2943400 6379.6633 12191.0871 5001.5223 246.3633 -113234.4763 1056.1361 0.8222 0.0000 35094.6419 -53264.2402 307.4774 -88358.8820 -53070.9843 308.8803 -12059.1878 133.5586 455292.7643 15.8665 20.7005 SMD 2943500 -23.5614 -6.23324 -24.0238 0 0 -2.30392 PRESSURE: 2943500 -11216.2 -271.117 -285.498 -271.117 -11777.2 -214.585 -282.682 -218.211 -13707.3 GPRESSURE: 2943500 969.389 -102.779 -155.104 -185.69 445.233 -121.328 -144.107 -127.514 -1245.2 PRESSAVG: 2943500 725.57 -130.854 -9.13953 -130.854 425.822 60.369 -4.24302 50.3282 -1140.27 GPRESSAVG: 2943500 721.955 -113.164 -14.5946 -129.921 421.226 62.584 6.42959 47.6092 -1131.6 ENERGY: 2943500 6355.9940 12198.8988 4960.4593 257.0871 -113688.8731 1401.8093 1.4563 0.0000 35268.6915 -53244.4768 309.0023 -88513.1683 -53046.9344 308.3736 -12233.5674 56.4746 454731.8059 3.7075 3.8609 SMD 2943600 -23.767 -6.55501 -23.9972 0 0 -4.22149 PRESSURE: 2943600 -11664.1 -50.3631 122.993 -50.3631 -12061.4 -256.925 134.354 -259.52 -13584.5 GPRESSURE: 2943600 535.044 57.2006 115.033 -9.97601 73.008 -202.796 125.886 -162.627 -1171.2 PRESSAVG: 2943600 703.495 -123.005 -15.682 -123.005 575.279 -60.2801 -11.396 -64.8802 -1233.09 GPRESSAVG: 2943600 699.013 -143.994 -16.0522 -123.089 575.394 -49.2904 -10.1931 -71.6153 -1236.09 ENERGY: 2943600 6400.1235 12254.2825 4991.8251 248.1577 -113397.3422 1142.5150 1.1683 0.0000 35136.1706 -53223.0995 307.8413 -88359.2701 -53030.7375 308.8343 -12436.6764 -187.7160 456519.7746 15.2273 12.7717 SMD 2943700 -23.8755 -6.14519 -24.0882 0 -0 2.027 PRESSURE: 2943700 -11833.6 81.1689 -135.549 81.1689 -11657.6 -303.388 -130.921 -310.096 -13560.1 GPRESSURE: 2943700 447.3 53.3094 -157.645 137.649 532.715 -416.516 -215.366 -86.8647 -1475.37 PRESSAVG: 2943700 657.095 -11.0403 -84.4198 -11.0403 519.508 -76.489 -73.6667 -81.5183 -1278.72 GPRESSAVG: 2943700 662.419 -8.9125 -74.4036 -19.6406 522.133 -88.4184 -79.7555 -78.2791 -1276.4 ENERGY: 2943700 6506.7248 12301.9038 5007.7013 235.8101 -113738.3469 1313.4348 1.9940 0.0000 35200.1268 -53170.6513 308.4016 -88370.7781 -52979.9772 309.0949 -12350.4422 -165.1193 456215.5813 -34.0380 -30.6177 SMD 2943800 -23.9126 -6.09886 -23.751 0 0 -21.4712 PRESSURE: 2943800 -11393.6 109.311 -163.638 109.311 -11350.6 -75.8833 -175.01 -88.4878 -13066.3 GPRESSURE: 2943800 864.825 55.1135 24.5879 103.118 703.027 -11.387 -63.7877 37.9229 -986.983 PRESSAVG: 2943800 808.156 96.8408 34.832 96.8408 450.716 37.8047 28.5957 28.6346 -1255.37 GPRESSAVG: 2943800 802.871 100.227 23.6282 104.227 453.43 36.7152 23.4402 22.8384 -1257.87 ENERGY: 2943800 6432.8073 12239.2183 5042.5271 230.8866 -113424.9727 1110.0203 3.1265 0.0000 35268.3696 -53098.0170 308.9995 -88366.3866 -52908.3133 309.2663 -11936.7908 193.6231 455798.0772 1.1659 -0.5216 SMD 2943900 -23.744 -6.05994 -23.2927 0 0 -53.3807 PRESSURE: 2943900 -11684.3 63.9869 -100.816 63.9869 -11859.7 -1.14078 -110.1 -22.2533 -13357.7 GPRESSURE: 2943900 450.755 55.6143 119.97 -120.953 482.055 125.333 51.2125 44.3505 -1165.56 PRESSAVG: 2943900 757.911 18.1226 51.273 18.1226 503.845 15.2622 44.7176 0.07724 -1142.64 GPRESSAVG: 2943900 754.045 12.697 61.2694 21.5761 502.299 25.6399 53.987 15.4624 -1151.18 ENERGY: 2943900 6406.2544 12311.9540 4995.0633 242.7879 -113570.8076 1364.9510 3.5630 0.0000 35147.5387 -53098.6953 307.9409 -88246.2340 -52912.1856 308.9565 -12300.5674 -77.5839 454774.4830 39.7040 35.0553 SMD 2944000 -23.4472 -6.14686 -23.2504 0 0 -56.3868 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2944000 -11417.1 398.385 114.279 398.385 -11995.8 -2.02159 118.831 -19.9068 -12929.7 GPRESSURE: 2944000 718.822 161.751 131.891 153.562 444.279 30.7385 168.484 27.0342 -763.95 PRESSAVG: 2944000 815.312 105.488 97.627 105.488 471.774 66.4739 93.9977 47.8492 -1207.09 GPRESSAVG: 2944000 818.999 107.087 94.9158 103.086 475.68 64.9968 96.4633 41.6522 -1204.84 TIMING: 2944000 CPU: 68491.6, 0.0232335/step Wall: 68491.6, 0.0232335/step, 19.7226 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2944000 6392.2297 12233.5214 4987.3177 248.4109 -113562.2818 1166.4434 1.7862 0.0000 35469.3363 -53063.2363 310.7603 -88532.5725 -52879.0197 309.3736 -12114.1883 133.0505 454739.1566 26.6644 29.9456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2944000 WRITING COORDINATES TO DCD FILE AT STEP 2944000 WRITING COORDINATES TO RESTART FILE AT STEP 2944000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2944000 FINISHED WRITING RESTART VELOCITIES SMD 2944100 -23.5148 -6.15591 -23.558 0 0 -35.0882 PRESSURE: 2944100 -11553.6 171.946 105.345 171.946 -12209.3 131.252 103.876 126.398 -13242.8 GPRESSURE: 2944100 691.285 26.4223 52.6053 173.751 59.2388 112.004 109.915 -31.2414 -1099.06 PRESSAVG: 2944100 750.649 -24.5112 51.8261 -24.5112 448.872 87.6827 58.0934 76.3112 -1236.2 GPRESSAVG: 2944100 743.844 -34.1281 47.055 -25.5832 441.165 83.9164 55.5135 75.6477 -1229.74 ENERGY: 2944100 6517.3936 12282.8649 4976.2154 260.4728 -113444.6061 1198.0278 1.3665 0.0000 35118.4165 -53089.8487 307.6857 -88208.2651 -52901.1322 308.3708 -12335.2151 -116.1805 455868.0749 -12.2269 -14.9101 SMD 2944200 -23.4016 -6.27337 -23.756 0 0 -21.3998 PRESSURE: 2944200 -11539.2 250.871 -82.69 250.871 -12145.1 -277.015 -74.5068 -272.977 -13450.1 GPRESSURE: 2944200 975.604 141.187 84.2621 306.131 153.089 -398.139 -39.8826 -333.684 -976 PRESSAVG: 2944200 753.046 29.4302 123.473 29.4302 454.182 11.703 124.836 10.1808 -1245.75 GPRESSAVG: 2944200 760.069 24.5161 125.783 32.7661 455.618 13.2337 112.288 12.8416 -1246 ENERGY: 2944200 6388.7148 12358.3824 5015.5683 257.7924 -113634.1709 1297.1172 1.5047 0.0000 35271.8612 -53043.2299 309.0301 -88315.0911 -52852.7077 309.4151 -12378.1262 50.8977 455993.2610 -12.8398 -10.1057 LDB: ============= START OF LOAD BALANCING ============== 68540.6 LDB: ============== END OF LOAD BALANCING =============== 68540.6 SMD 2944300 -23.5246 -6.43973 -24.1234 0 -0 4.05673 PRESSURE: 2944300 -11179.4 -240.687 313.478 -240.687 -12389 -95.4021 318.677 -100.947 -13270.1 GPRESSURE: 2944300 890.838 11.369 170.258 -59.4813 145.296 -43.5327 72.4605 26.0029 -1146.4 PRESSAVG: 2944300 746.578 -50.679 61.1879 -50.679 319.937 -19.3106 67.5833 -17.098 -1061.33 GPRESSAVG: 2944300 741.042 -34.6924 67.4711 -54.878 318.99 -23.8832 69.1507 -18.7028 -1066.05 ENERGY: 2944300 6491.1816 12344.0988 4931.2554 230.5069 -113474.6153 1125.9659 1.8307 0.0000 35249.8062 -53099.9697 308.8369 -88349.7760 -52912.9012 310.0688 -12279.5280 -36.7541 455824.9297 1.7286 -2.0046 LDB: ============= START OF LOAD BALANCING ============== 68542.9 LDB: TIME 68542.9 LOAD: AVG 1.56084 MAX 1.62275 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27641 LDB: TIME 68542.9 LOAD: AVG 1.56084 MAX 1.62275 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27641 LDB: ============== END OF LOAD BALANCING =============== 68542.9 SMD 2944400 -23.9395 -6.73768 -24.1292 0 -0 4.39016 PRESSURE: 2944400 -11308.4 -176.893 -135.741 -176.893 -12647.6 -16.7593 -116.757 -29.2187 -13726.6 GPRESSURE: 2944400 609.868 -123.653 -269.86 -116.804 -152.749 -63.8869 -267.594 86.6541 -1626.16 PRESSAVG: 2944400 901.84 -7.42458 73.698 -7.42458 407.88 -104.667 82.4687 -113.484 -1423 GPRESSAVG: 2944400 892.674 -5.95298 75.1811 -10.4387 414.214 -99.8651 88.3215 -115.623 -1418.63 ENERGY: 2944400 6500.2206 12206.9208 4981.9798 265.8705 -113614.0626 1225.5126 1.8856 0.0000 35227.2098 -53204.4629 308.6389 -88431.6727 -53021.4087 309.3706 -12560.8842 -389.6793 455758.2637 -37.7584 -37.2459 SMD 2944500 -23.4753 -6.10468 -23.9643 0 0 -7.13308 PRESSURE: 2944500 -11389.5 -32.5949 -0.373459 -32.5949 -11846.9 -214.465 13.3789 -224.262 -13754.1 GPRESSURE: 2944500 651.285 -162.893 67.3394 19.2428 596.772 -106.886 -60.0726 -245.48 -1499.56 PRESSAVG: 2944500 850.819 23.533 51.0948 23.533 408.927 -0.431525 65.4921 -11.1159 -1202.75 GPRESSAVG: 2944500 854.981 18.0921 40.3888 24.6365 404.481 -6.27979 75.8537 -14.3334 -1196.12 ENERGY: 2944500 6359.7665 12347.4356 4972.1616 247.2564 -113354.6070 991.0835 1.1563 0.0000 35249.6739 -53186.0732 308.8357 -88435.7471 -52995.7811 308.7723 -12330.1525 -83.8325 456306.7747 18.9985 21.1145 SMD 2944600 -23.2884 -5.95826 -23.2057 0 0 -59.9083 PRESSURE: 2944600 -11017.4 112.322 -167.387 112.322 -11794.8 138.482 -170.055 129.447 -13416.8 GPRESSURE: 2944600 852.844 121.568 -32.2762 69.508 534.643 270.68 15.8077 25.883 -1328.43 PRESSAVG: 2944600 846.433 -24.4941 -38.0193 -24.4941 488.931 -1.21668 -36.1035 -11.5713 -1272.1 GPRESSAVG: 2944600 848.335 -24.5466 -32.5442 -38.133 488.41 7.10929 -34.9673 -14.3187 -1282.44 ENERGY: 2944600 6410.0339 12250.2467 4932.5971 247.2959 -113357.6896 1062.4054 1.7212 0.0000 35297.3988 -53155.9906 309.2539 -88453.3894 -52965.5938 308.5537 -12076.3500 19.6866 455294.4270 21.0896 18.1016 SMD 2944700 -23.4733 -5.89929 -23.1503 0 0 -63.8306 PRESSURE: 2944700 -10890.7 -117.68 -462.673 -117.68 -11753.1 278.591 -460.508 266.673 -13354.2 GPRESSURE: 2944700 998.529 -66.8862 -297.288 -167.58 475.91 174.365 -174.63 31.0778 -1215.72 PRESSAVG: 2944700 839.696 0.478002 -47.2254 0.478002 399.155 27.5124 -45.9009 19.0645 -1222.43 GPRESSAVG: 2944700 847.525 -3.87086 -53.5033 8.81775 401.828 11.2547 -49.0936 31.1684 -1229.58 ENERGY: 2944700 6441.1695 12204.8507 5019.0585 253.9371 -113267.8800 1058.7327 1.6889 0.0000 35085.1259 -53203.3165 307.3941 -88288.4425 -53011.4459 308.4643 -11999.3384 86.2398 454832.9541 5.4743 6.5914 SMD 2944800 -23.5798 -5.7156 -22.9947 0 0 -74.7121 PRESSURE: 2944800 -11239 103.681 117.607 103.681 -11810.4 -194.806 120.515 -203.901 -13101.8 GPRESSURE: 2944800 955.98 -42.9135 213.175 -32.0545 321.561 -155.594 -95.2898 -144.166 -1050.42 PRESSAVG: 2944800 821.129 100.486 75.0429 100.486 372.27 143.232 74.5796 132.875 -1221.78 GPRESSAVG: 2944800 825.405 100.526 70.0904 103.243 370.211 146.758 73.5421 136.976 -1213.7 ENERGY: 2944800 6416.3576 12175.6866 4936.3116 254.4007 -113409.9636 1162.6885 0.7977 0.0000 35288.0065 -53175.7145 309.1716 -88463.7210 -52987.7415 307.9564 -12050.3789 75.7084 455130.8811 -9.4586 -6.0267 SMD 2944900 -23.1422 -5.78375 -23.0076 0 0 -73.8845 PRESSURE: 2944900 -11689.5 228.329 170.446 228.329 -11941.8 541.163 183.959 507.269 -13492.8 GPRESSURE: 2944900 597.293 95.3144 172.865 135.762 447.821 307.43 143.464 196.391 -1549.52 PRESSAVG: 2944900 697.495 49.7869 57.2922 49.7869 459.912 23.4474 61.5335 -0.692245 -1119.7 GPRESSAVG: 2944900 703.284 51.8759 71.3845 49.25 459.48 31.4941 54.5136 -16.9923 -1119.77 ENERGY: 2944900 6515.6913 12252.0702 4965.6761 245.4055 -113381.4111 1127.0838 2.8351 0.0000 35293.4459 -52979.2032 309.2192 -88272.6491 -52796.6407 308.9062 -12374.6922 -168.1370 455455.9317 12.5683 14.3302 SMD 2945000 -23.096 -6.35043 -23.5769 0 0 -34.3982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2945000 -11913.8 -60.3375 9.71088 -60.3375 -12032.1 420.41 25.4474 393.323 -13239.1 GPRESSURE: 2945000 540.176 -114.797 102.933 -124.322 308.529 160.235 -41.4811 236.015 -997.286 PRESSAVG: 2945000 732.757 -34.3854 165.292 -34.3854 478.885 193.572 181.663 162.712 -1159.81 GPRESSAVG: 2945000 730.967 -28.8229 161.211 -25.4129 485.717 195.37 193.132 172.326 -1156.17 TIMING: 2945000 CPU: 68514.7, 0.0231454/step Wall: 68514.7, 0.0231454/step, 19.6414 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2945000 6385.6496 12334.5564 4977.9209 251.0072 -113107.5397 1036.3545 2.2475 0.0000 35226.6960 -52893.1076 308.6344 -88119.8036 -52705.7176 309.8159 -12395.0032 -49.5270 454925.1673 17.2773 20.1720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2945000 WRITING COORDINATES TO DCD FILE AT STEP 2945000 WRITING COORDINATES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART VELOCITIES SMD 2945100 -23.0708 -6.32721 -23.9987 0 0 -5.16091 PRESSURE: 2945100 -11798.6 123.97 195.392 123.97 -12049.7 140.776 207.781 112.292 -13285.5 GPRESSURE: 2945100 520.749 -80.2162 305.274 19.1035 139.562 70.5553 308.419 -75.2365 -1281.63 PRESSAVG: 2945100 789.923 -6.00904 82.4218 -6.00904 382.165 240.13 98.6206 211.834 -1094 GPRESSAVG: 2945100 786.493 -16.6801 78.5258 -16.1815 377.525 226.786 98.4758 211.125 -1094.82 ENERGY: 2945100 6350.8283 12271.0449 5022.1853 264.3931 -112927.0274 974.5577 2.6137 0.0000 35169.9430 -52871.4615 308.1372 -88041.4045 -52677.2716 309.1804 -12377.9210 -207.1056 455996.2560 26.0299 23.0662 SMD 2945200 -23.1317 -6.38281 -23.667 0 0 -28.2746 PRESSURE: 2945200 -11787.5 -116.86 171.25 -116.86 -11302.2 5.09571 170.629 -18.6544 -13268.9 GPRESSURE: 2945200 725.415 19.3482 255.499 -67.3589 845.324 111.122 182.013 127.29 -1112.86 PRESSAVG: 2945200 767.013 -117.864 48.4216 -117.864 417.261 173.14 53.4378 149.028 -1176.45 GPRESSAVG: 2945200 757.599 -111.072 45.8251 -115.675 413.855 182.079 50.6334 150.264 -1183.85 ENERGY: 2945200 6383.4623 12323.8344 5021.9154 227.3406 -113700.9561 1534.8389 1.6515 0.0000 35329.8448 -52878.0682 309.5381 -88207.9131 -52693.8795 309.8125 -12119.5369 152.6269 454605.7092 2.6079 -4.1331 SMD 2945300 -23.7101 -6.23144 -23.9597 0 0 -8.00895 PRESSURE: 2945300 -11668.5 -383.308 -9.44087 -383.308 -11875.6 281.926 0.825584 269.575 -13350.9 GPRESSURE: 2945300 715.101 -157.83 10.7658 -284.651 416.01 78.7432 -63.688 100.201 -972.227 PRESSAVG: 2945300 716.604 -54.0058 6.7494 -54.0058 428.538 171.892 12.5337 155.552 -1022.71 GPRESSAVG: 2945300 715.448 -60.3032 -2.41959 -53.0876 429.305 181.959 16.4739 152.151 -1012.94 ENERGY: 2945300 6527.4881 12241.5693 5026.4287 246.8676 -113555.3287 1342.5259 1.6313 0.0000 35282.7729 -52886.0449 309.1257 -88168.8178 -52700.4644 310.1776 -12298.3187 52.9613 455857.2489 40.8101 43.9368 SMD 2945400 -23.9345 -6.65924 -24.2813 0 -0 14.2672 PRESSURE: 2945400 -11182.9 -69.6403 32.3658 -69.6403 -11477.6 423.691 48.8994 403.569 -13382.2 GPRESSURE: 2945400 952.143 92.3145 -46.0837 -38.3495 576.33 13.6738 178.561 113.673 -969.585 PRESSAVG: 2945400 742.079 31.6253 -7.08757 31.6253 450.524 174.67 6.8255 159.976 -1259.1 GPRESSAVG: 2945400 742.766 28.6583 4.07074 34.1794 447.304 161.708 -3.90464 162.329 -1260.9 ENERGY: 2945400 6455.6570 12143.2654 5039.9649 237.1438 -113569.9107 1518.0397 1.3950 0.0000 35374.0773 -52800.3676 309.9257 -88174.4449 -52610.2526 310.4217 -12014.2604 186.2962 456322.3536 -22.1665 -23.6107 SMD 2945500 -23.7616 -6.44059 -24.6446 0 -0 39.4366 PRESSURE: 2945500 -11179.1 58.8214 -94.4765 58.8214 -11891.2 609.514 -81.04 594.893 -13292.3 GPRESSURE: 2945500 596.47 36.3775 9.54468 42.0071 432.963 405.148 -60.2579 266.06 -1133.25 PRESSAVG: 2945500 742.592 -32.0388 129.61 -32.0388 533.734 168.906 143.08 150.971 -1233.29 GPRESSAVG: 2945500 730.822 -26.069 128.063 -32.2126 539.126 167.092 146.669 154.395 -1235.75 ENERGY: 2945500 6460.8225 12258.4552 5018.0697 246.1324 -113313.0594 1283.3782 0.7194 0.0000 35305.9172 -52739.5647 309.3285 -88045.4819 -52551.4196 310.0867 -12120.8432 -34.6053 456395.8472 14.3467 11.3975 SMD 2945600 -23.4453 -6.23445 -24.4415 0 -0 25.259 PRESSURE: 2945600 -11032.8 46.3603 229.648 46.3603 -11249.6 276.135 237.973 255.19 -13524.4 GPRESSURE: 2945600 910.968 103.921 33.2373 -93.4471 687.094 268.399 117.629 -6.56766 -1233 PRESSAVG: 2945600 657.475 1.04681 62.9713 1.04681 466.29 79.9314 72.9189 61.9823 -1169.59 GPRESSAVG: 2945600 673.729 -2.5596 66.8701 3.22425 471.678 89.1442 70.0416 71.7328 -1172.64 ENERGY: 2945600 6427.7614 12340.6649 4967.0601 243.3586 -113535.5864 1411.2929 1.7416 0.0000 35449.6626 -52694.0443 310.5879 -88143.7070 -52504.9955 310.4250 -11935.6205 121.6889 455298.6697 -15.2762 -9.0769 SMD 2945700 -23.6771 -6.49252 -24.2864 0 -0 14.4086 PRESSURE: 2945700 -11260.1 -47.1379 130.976 -47.1379 -11448.5 336.183 139.174 322.729 -12917.7 GPRESSURE: 2945700 643.631 21.4665 -44.9033 -100.981 546.972 229.276 156.479 283.298 -927.547 PRESSAVG: 2945700 630.328 -5.12702 99.1349 -5.12702 562.62 168.776 105.461 151.12 -1199.96 GPRESSAVG: 2945700 634.321 -6.33214 86.5844 -10.4528 560.225 168.524 116.68 139.087 -1194.91 ENERGY: 2945700 6438.3756 12335.1890 5030.4436 240.7382 -113483.1682 1249.2574 1.0433 0.0000 35543.5792 -52644.5419 311.4107 -88188.1211 -52459.8125 311.0335 -11875.4197 87.6852 455465.3099 -2.3364 -0.1214 SMD 2945800 -23.5594 -6.40434 -24.2883 0 -0 14.4737 PRESSURE: 2945800 -11667.9 10.6408 418.502 10.6408 -11846.9 176.059 421.438 169.832 -13252.8 GPRESSURE: 2945800 699.412 98.8602 409.376 -58.1587 356.542 318.602 366.892 163.457 -1181.43 PRESSAVG: 2945800 658.048 -67.9604 128.388 -67.9604 649.033 177.582 134.214 168.562 -1261.16 GPRESSAVG: 2945800 650.504 -65.8307 139.395 -64.0534 647.74 175.443 126.822 174.964 -1258.1 ENERGY: 2945800 6376.0413 12424.6832 5032.3108 266.6451 -113409.6725 1272.8508 1.0074 0.0000 35400.3422 -52635.7918 310.1558 -88036.1340 -52452.3482 311.1357 -12255.8414 -41.8238 455011.3902 15.3086 13.3798 SMD 2945900 -23.4711 -6.38604 -23.849 0 0 -16.1177 PRESSURE: 2945900 -11824.8 79.901 289.752 79.901 -12026.6 -63.7818 290.162 -75.2929 -13657.3 GPRESSURE: 2945900 457.418 -83.482 79.6419 -107.222 216.41 30.2762 319.076 23.6907 -1492.63 PRESSAVG: 2945900 668.087 -51.7404 183.726 -51.7404 481.918 257.147 186.759 248.165 -1118.43 GPRESSAVG: 2945900 666.396 -50.2271 183.879 -62.2619 487.374 255.016 189.978 243.986 -1127.08 ENERGY: 2945900 6443.5623 12422.3332 4968.8332 229.0482 -112906.8100 876.0270 1.5200 0.0000 35356.0581 -52609.4279 309.7678 -87965.4860 -52425.5559 310.5030 -12502.8993 -272.9334 456370.4893 10.5257 8.8952 SMD 2946000 -23.2054 -5.98202 -23.3318 0 0 -52.1259 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2946000 -11440 49.8993 495.962 49.8993 -11539.5 -180.884 499.154 -193.607 -12836.5 GPRESSURE: 2946000 646.967 -191.248 302.766 -116.677 588.386 -176.476 316.127 -187.709 -760.359 PRESSAVG: 2946000 609.899 -70.7191 144.027 -70.7191 523.748 158.873 145.985 146.735 -1165.34 GPRESSAVG: 2946000 608.17 -68.3161 139.146 -62.3309 512.77 158.247 154.026 153.76 -1160.55 TIMING: 2946000 CPU: 68538.1, 0.023306/step Wall: 68538.1, 0.023306/step, 19.7713 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2946000 6340.6605 12329.5699 5007.4346 232.4225 -113484.2604 1382.5456 1.9331 0.0000 35563.1065 -52626.5878 311.5818 -88189.6943 -52438.9550 310.5904 -11938.6808 158.3316 455957.7598 -10.5646 -13.2023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2946000 WRITING COORDINATES TO DCD FILE AT STEP 2946000 WRITING COORDINATES TO RESTART FILE AT STEP 2946000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2946000 FINISHED WRITING RESTART VELOCITIES SMD 2946100 -22.9792 -5.90883 -23.2162 0 0 -60.2253 PRESSURE: 2946100 -11386.4 -127.826 391.286 -127.826 -12013.1 -408.872 398.536 -421.243 -13097 GPRESSURE: 2946100 686.837 -175.231 171.751 -244.71 326.507 -259.211 293.284 -86.7051 -1127.38 PRESSAVG: 2946100 761.773 -13.344 146.898 -13.344 484.551 39.001 152.754 27.2542 -1166.59 GPRESSAVG: 2946100 761.556 -7.89684 156.093 -24.2644 489.294 45.7531 153.112 20.5119 -1164.05 ENERGY: 2946100 6451.9913 12356.4659 5013.8231 253.4811 -113684.2523 1451.6011 2.8903 0.0000 35511.9238 -52642.0755 311.1334 -88153.9993 -52453.4015 311.8336 -12165.4917 -38.0120 454683.4645 26.5768 28.9337 SMD 2946200 -22.8454 -6.11209 -23.7299 0 0 -24.6041 PRESSURE: 2946200 -11573.8 -80.6718 685.045 -80.6718 -12076.9 -32.0309 683.605 -36.943 -13129.4 GPRESSURE: 2946200 646.713 -57.3714 283.202 -10.592 148.854 16.9713 258.607 18.7361 -1247.91 PRESSAVG: 2946200 631.568 -48.0977 146.676 -48.0977 480.322 31.6806 147.703 21.2789 -1071.79 GPRESSAVG: 2946200 638.736 -42.5124 148.245 -43.2356 473.878 27.5577 136.596 18.8992 -1074.42 ENERGY: 2946200 6317.6611 12390.0616 5032.3305 252.0505 -113321.7075 1268.7216 2.7740 0.0000 35251.0526 -52807.0556 308.8478 -88058.1083 -52619.5154 310.5010 -12260.0454 -150.7799 456381.3435 13.3658 12.7323 SMD 2946300 -22.7372 -6.03433 -24.0629 0 0 -1.53709 PRESSURE: 2946300 -11610.2 -89.3676 274.865 -89.3676 -11794.4 -76.1931 273.778 -74.734 -13154.8 GPRESSURE: 2946300 476.76 -217.557 247.365 -171.696 142.404 -9.91068 109.121 -172.145 -1190.06 PRESSAVG: 2946300 582.785 -12.5642 167.475 -12.5642 558.624 -72.4869 161.572 -76.3083 -1158.66 GPRESSAVG: 2946300 586.33 -27.014 161.615 -5.95388 558.156 -83.4621 156.275 -73.2978 -1155.51 ENERGY: 2946300 6440.5521 12226.2694 5041.2430 240.2032 -113391.9463 1197.1229 0.6710 0.0000 35464.7529 -52781.1317 310.7201 -88245.8846 -52592.7497 310.5732 -12186.4832 -190.2977 455776.8218 -5.7504 -3.6740 SMD 2946400 -22.9392 -6.40948 -24.2948 0 -0 14.5072 PRESSURE: 2946400 -11291.3 -117.762 173.676 -117.762 -11199 -214.903 160.818 -214.27 -13004.5 GPRESSURE: 2946400 905.145 -274.169 76.7115 -197.13 653.762 -126.321 51.3141 -105.29 -1054.14 PRESSAVG: 2946400 618.09 -119.301 130.772 -119.301 458.611 4.13947 123.741 7.35635 -1176.13 GPRESSAVG: 2946400 617.492 -120.134 136.812 -122.055 460.211 13.62 128.406 3.12496 -1175.68 ENERGY: 2946400 6422.0328 12299.0870 5044.5584 243.5420 -113751.3378 1416.6637 0.7016 0.0000 35478.0139 -52846.7385 310.8363 -88324.7524 -52662.2536 310.4900 -11831.6025 168.2570 454286.2772 -33.1429 -32.6578 SMD 2946500 -22.9369 -6.29255 -24.3477 0 -0 18.1155 PRESSURE: 2946500 -12196.1 215.22 293.095 215.22 -11885.6 99.5372 290.958 86.7012 -13480.5 GPRESSURE: 2946500 238.603 122.594 126.742 81.6387 395.093 -189.085 192.595 -109.577 -1259.12 PRESSAVG: 2946500 746.404 -94.848 48.3986 -94.848 464.205 -40.036 41.3516 -48.4036 -1223.08 GPRESSAVG: 2946500 745.229 -95.7357 46.5144 -93.5096 469.236 -38.5951 41.9517 -49.8591 -1221.87 ENERGY: 2946500 6375.1003 12383.1018 4991.0758 247.4330 -113302.0312 1037.5796 0.8283 0.0000 35445.0231 -52821.8894 310.5472 -88266.9125 -52633.0457 310.4355 -12520.7384 -208.4751 455763.4115 -4.1577 -2.4696 SMD 2946600 -23.1868 -6.33156 -24.3511 0 -0 18.2774 PRESSURE: 2946600 -11658 194.262 -217.487 194.262 -11598 211.989 -224.343 216.388 -13242.1 GPRESSURE: 2946600 699.565 -82.9089 -22.8192 95.7599 1011.92 -41.7648 -147.431 12.8472 -842.614 PRESSAVG: 2946600 612.289 -10.1733 -27.0517 -10.1733 406.838 -14.2143 -31.2414 -19.0892 -1020.71 GPRESSAVG: 2946600 607.588 -12.8009 -31.839 -5.16261 407.588 -7.51022 -26.9216 -23.1624 -1025.89 ENERGY: 2946600 6424.7246 12454.2576 5014.6775 252.1198 -113428.6720 1278.1371 0.8345 0.0000 35313.6301 -52690.2909 309.3961 -88003.9210 -52507.9917 310.7763 -12166.0300 289.6230 455413.6241 -0.5274 -3.5722 SMD 2946700 -23.0901 -6.63803 -24.2656 0 -0 12.2669 PRESSURE: 2946700 -12659.7 -214.319 182.171 -214.319 -12068.6 261.315 173.902 265.793 -13517.1 GPRESSURE: 2946700 -93.2805 -193.881 -32.8971 -39.1617 299.722 223.45 82.728 194.313 -1563.39 PRESSAVG: 2946700 610.282 -102.154 3.01336 -102.154 468.085 -33.9284 -5.07813 -29.8301 -1154.79 GPRESSAVG: 2946700 607.47 -90.5583 1.87138 -120.595 463.947 -36.4029 -9.80548 -26.7522 -1159.05 ENERGY: 2946700 6443.0293 12394.0607 5027.3240 257.7834 -113257.5067 1034.9311 1.0924 0.0000 35356.9239 -52742.3618 309.7754 -88099.2857 -52554.6571 310.6527 -12748.4586 -452.3166 455812.7447 -25.4731 -29.2125 SMD 2946800 -22.5751 -6.53864 -24.0505 0 0 -2.74168 PRESSURE: 2946800 -11213.5 -246.433 233.703 -246.433 -11583.7 -305.622 229.317 -308.715 -13254.3 GPRESSURE: 2946800 927.251 -39.6715 98.258 -153.731 655.304 -396.277 -74.5463 -429.265 -984.988 PRESSAVG: 2946800 717.679 -149.101 71.4074 -149.101 322.359 -50.7123 63.3057 -49.5872 -1022.48 GPRESSAVG: 2946800 721.619 -150.587 76.5672 -129.271 312.795 -56.9264 82.6317 -45.9572 -1020.88 ENERGY: 2946800 6431.1262 12331.7257 5026.4979 247.4994 -113598.9475 1275.2741 0.9164 0.0000 35445.4102 -52840.4978 310.5506 -88285.9080 -52660.9373 310.4727 -12017.1739 199.1889 453980.8498 5.8540 4.5101 SMD 2946900 -23.146 -6.33094 -24.1607 0 -0 4.84533 PRESSURE: 2946900 -11317 -66.2652 202.833 -66.2652 -12099.3 135.62 185.645 125.284 -13174.4 GPRESSURE: 2946900 428.161 -126.849 165.332 -191.388 -273.69 86.7024 0.159527 226.814 -1434.52 PRESSAVG: 2946900 702.234 -45.0249 122.642 -45.0249 464.999 -33.5788 114.68 -36.6511 -1089.76 GPRESSAVG: 2946900 696.493 -44.49 119.551 -51.2029 471.5 -30.6252 96.1426 -31.8657 -1088.31 ENERGY: 2946900 6474.6246 12357.4314 5036.4371 249.1584 -113154.3942 902.7111 1.5088 0.0000 35265.8396 -52866.6832 308.9774 -88132.5228 -52680.6895 310.2631 -12196.8745 -426.6833 455254.0363 25.8258 26.5603 SMD 2947000 -23.2681 -6.31862 -23.9613 0 0 -9.08412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2947000 -11115.7 150.167 78.8323 150.167 -11691 159.367 64.5963 156.391 -13248.2 GPRESSURE: 2947000 890.142 89.1524 211.81 -49.104 378.652 121.09 279.857 241.993 -1354.08 PRESSAVG: 2947000 681.322 -21.6404 219.618 -21.6404 337.754 7.82122 199.631 4.24899 -1079.63 GPRESSAVG: 2947000 698.131 -28.7274 217.268 -17.6632 334.424 -0.110526 200.758 5.06073 -1083.75 TIMING: 2947000 CPU: 68561.4, 0.0233113/step Wall: 68561.4, 0.0233113/step, 19.7693 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2947000 6311.4188 12412.8146 5000.1852 245.4433 -113233.9780 1003.0620 1.2549 0.0000 35401.3643 -52858.4348 310.1647 -88259.7991 -52659.6962 309.7887 -12018.3042 -28.4302 454769.6758 -20.1842 -17.0667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2947000 WRITING COORDINATES TO DCD FILE AT STEP 2947000 WRITING COORDINATES TO RESTART FILE AT STEP 2947000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2947000 FINISHED WRITING RESTART VELOCITIES SMD 2947100 -22.6145 -6.33702 -23.8843 0 0 -14.4975 PRESSURE: 2947100 -11065 26.0415 -238.314 26.0415 -11267.3 -156.089 -251.112 -161.896 -12627.5 GPRESSURE: 2947100 1083.44 161.201 -175.547 249.155 1041.41 -321.423 -158.787 -224.73 -301.758 PRESSAVG: 2947100 698.4 -118.588 174.784 -118.588 452.835 105.059 164.825 98.4144 -1028.81 GPRESSAVG: 2947100 690.099 -117.304 166.641 -108.425 463.498 109.539 169.061 92.9784 -1023.46 ENERGY: 2947100 6333.0299 12334.6808 5015.3978 254.9879 -113591.8360 1321.0375 0.8624 0.0000 35422.9963 -52908.8434 310.3543 -88331.8397 -52722.2049 310.2903 -11653.2733 607.6977 454838.0944 40.8097 43.3793 SMD 2947200 -22.7349 -6.39436 -24.1007 0 -0 0.467002 PRESSURE: 2947200 -12159.8 -412.051 118.06 -412.051 -11857.4 -117.483 97.191 -117.407 -12861.9 GPRESSURE: 2947200 299.998 -182.903 296.837 -371.497 599.08 -285.347 182.542 -115.969 -1038.73 PRESSAVG: 2947200 588.783 -171.322 49.2182 -171.322 388.466 9.95145 32.2985 11.763 -1015.17 GPRESSAVG: 2947200 595.238 -167.543 55.0838 -175.408 384.733 -0.0141485 37.7705 21.056 -1013.13 ENERGY: 2947200 6445.2852 12365.1193 4990.9095 250.8443 -113465.1190 1360.0339 1.0319 0.0000 35239.0930 -52812.8020 308.7430 -88051.8950 -52625.8882 309.9472 -12293.0362 -46.5511 454983.6074 -12.6401 -11.0528 SMD 2947300 -23.1066 -6.36556 -23.5795 0 0 -35.8149 PRESSURE: 2947300 -11814.9 -56.0853 127.919 -56.0853 -12062.9 -87.3854 125.841 -95.9075 -12897.6 GPRESSURE: 2947300 843.821 -132.498 -2.76399 140.395 568.741 -2.35503 11.6765 -26.9763 -742.898 PRESSAVG: 2947300 695.611 -55.5276 119.589 -55.5276 473.976 14.4384 110.061 8.56105 -1120.36 GPRESSAVG: 2947300 694.251 -56.246 112.188 -53.983 476.148 28.1927 111.599 -2.55514 -1123.47 ENERGY: 2947300 6342.6728 12273.9520 5046.1853 236.3409 -113472.6744 1126.4518 0.8668 0.0000 35477.1613 -52969.0435 310.8288 -88446.2047 -52784.5547 309.5567 -12258.4807 223.2215 454543.9252 16.4078 15.6419 SMD 2947400 -22.7405 -5.71142 -23.6262 0 0 -32.6444 PRESSURE: 2947400 -12203.7 -317.309 111.652 -317.309 -11798.1 45.813 110.281 41.9615 -14446.5 GPRESSURE: 2947400 589.771 50.5827 154.762 43.0124 534.326 214.132 -24.3504 76.7184 -1862.56 PRESSAVG: 2947400 779.425 -96.775 -31.5538 -96.775 486.629 67.251 -36.87 58.4401 -1161.04 GPRESSAVG: 2947400 772.111 -95.8551 -24.1944 -93.5659 484.035 70.1363 -50.9457 60.9808 -1163.53 ENERGY: 2947400 6347.7132 12324.5324 5018.9152 232.3401 -113598.9716 1159.8559 1.2874 0.0000 35420.8324 -53093.4951 310.3353 -88514.3275 -52898.8744 309.7823 -12816.0751 -246.1557 454187.9451 35.0031 30.8712 SMD 2947500 -22.9428 -5.98132 -23.5761 0 0 -36.1888 PRESSURE: 2947500 -11935.3 -226.623 3.31018 -226.623 -11701.5 31.4992 3.65533 29.3406 -13112.8 GPRESSURE: 2947500 609.778 -31.0547 133.645 52.8568 613.582 43.9032 104.306 150.857 -1159.58 PRESSAVG: 2947500 671.91 -12.9184 101.19 -12.9184 595.111 69.8015 98.3427 66.8074 -1359.26 GPRESSAVG: 2947500 676.293 -19.0418 91.6206 -16.4534 583.242 70.8948 103.267 60.1672 -1356.06 ENERGY: 2947500 6414.4883 12398.8675 5006.4443 250.8617 -113585.8448 1293.3934 1.3499 0.0000 35136.0219 -53084.4178 307.8400 -88220.4397 -52902.3916 309.5407 -12249.8546 21.2612 454121.0175 -30.7464 -32.1763 SMD 2947600 -23.1916 -6.14024 -24.0873 0 0 -0.742523 PRESSURE: 2947600 -11582.5 -293.387 -397.866 -293.387 -11520 14.8795 -406.6 7.70495 -13128.8 GPRESSURE: 2947600 699.245 -151.709 17.1594 -122.59 696.32 171.706 -162.134 282.789 -1249.84 PRESSAVG: 2947600 621.598 -140.7 55.5719 -140.7 624.538 18.0024 47.9238 11.3269 -1323.08 GPRESSAVG: 2947600 617.402 -143.45 73.6254 -147.395 632.743 15.1891 45.7786 22.065 -1325.44 ENERGY: 2947600 6467.7724 12283.8562 5013.7167 228.3183 -113400.3708 1177.1651 1.9979 0.0000 35059.2926 -53168.2517 307.1677 -88227.5443 -52989.8046 308.5077 -12077.1278 48.5753 454922.5468 -25.6481 -25.0994 SMD 2947700 -23.6677 -5.8403 -23.7803 0 0 -22.1418 PRESSURE: 2947700 -11762.8 -230.423 129.975 -230.423 -11530.7 -56.8888 119.684 -77.815 -13528.6 GPRESSURE: 2947700 215.142 76.4412 74.215 -34.2421 302.121 12.4661 9.90753 -3.79005 -1381.69 PRESSAVG: 2947700 689.991 -48.4725 -5.58537 -48.4725 574.569 98.4302 -15.4566 86.4962 -1261.93 GPRESSAVG: 2947700 685.061 -39.3748 -18.4125 -41.4615 575.125 86.9124 -13.2955 87.532 -1261.06 ENERGY: 2947700 6486.9649 12300.1069 4988.9419 232.4744 -113324.5452 1043.8367 1.8113 0.0000 35161.4738 -53108.9354 308.0630 -88270.4092 -52928.9079 308.8703 -12274.0015 -288.1409 455425.2520 0.8783 -0.2916 SMD 2947800 -23.7393 -5.71005 -23.2066 0 0 -62.07 PRESSURE: 2947800 -10693.8 -200.726 158.254 -200.726 -11291.1 48.4752 147.69 30.2848 -12762.4 GPRESSURE: 2947800 1025.96 -238.398 151.33 -245.005 704.895 3.40433 281.809 -105.936 -878.735 PRESSAVG: 2947800 659.019 -55.459 190.399 -55.459 478.558 -96.8672 177.014 -117.571 -1137.36 GPRESSAVG: 2947800 665.874 -58.9323 191.305 -60.565 483.824 -88.7215 163.361 -124.225 -1135.38 ENERGY: 2947800 6490.4460 12174.4263 4993.1780 256.3991 -113325.7203 1105.1012 2.1378 0.0000 35274.0431 -53029.9889 309.0492 -88304.0319 -52846.7805 309.2049 -11582.4198 284.0409 455228.0402 0.0720 4.7732 SMD 2947900 -23.6416 -5.72417 -23.3561 0 0 -51.754 PRESSURE: 2947900 -11432.1 1.21066 80.0568 1.21066 -11570.1 458.237 67.4876 445.686 -13107.6 GPRESSURE: 2947900 658.036 -13.6827 217.126 14.4101 640.112 558.877 340.856 506.445 -1205.64 PRESSAVG: 2947900 678.537 -32.3929 114.909 -32.3929 548.514 -0.915892 103.958 -15.2744 -1156.45 GPRESSAVG: 2947900 689.409 -39.0958 113.402 -37.8966 541.412 6.60326 113.16 -10.0606 -1159.12 ENERGY: 2947900 6432.7964 12247.7056 4996.4413 250.9417 -113288.4922 1062.5863 1.7592 0.0000 35315.1703 -52981.0914 309.4096 -88296.2618 -52795.0704 309.8694 -12036.5844 30.8374 455747.0140 23.5350 23.9008 SMD 2948000 -23.2523 -6.38396 -23.3569 0 0 -51.7698 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2948000 -11977.6 254.57 -81.2516 254.57 -11634.3 296.656 -107.886 283.663 -13434.9 GPRESSURE: 2948000 320.369 52.2419 31.9919 168.431 681.212 96.2534 4.01336 252.252 -1358.5 PRESSAVG: 2948000 574.189 -8.34592 74.1312 -8.34592 487.993 80.4477 52.4993 66.7296 -1142.55 GPRESSAVG: 2948000 567.007 -9.0147 79.716 -6.2333 491.824 69.4167 49.7851 73.0882 -1132.35 TIMING: 2948000 CPU: 68584.7, 0.0232984/step Wall: 68584.7, 0.0232984/step, 19.7519 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2948000 6446.1642 12255.7495 4998.8404 241.1952 -113312.8214 986.3798 2.2499 0.0000 35365.7722 -53016.4702 309.8529 -88382.2424 -52832.4698 309.8978 -12348.9514 -118.9717 454940.4460 -26.7878 -24.5054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2948000 WRITING COORDINATES TO DCD FILE AT STEP 2948000 WRITING COORDINATES TO RESTART FILE AT STEP 2948000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2948000 FINISHED WRITING RESTART VELOCITIES SMD 2948100 -23.1709 -6.00532 -23.1469 0 0 -66.4309 PRESSURE: 2948100 -11684.5 103.205 150.307 103.205 -11272.1 -148.74 125.226 -161.335 -13127.7 GPRESSURE: 2948100 885.818 7.68418 -156.3 76.481 975.754 -2.07219 -51.0608 -118.947 -957.193 PRESSAVG: 2948100 583.004 -0.281296 118.379 -0.281296 486.004 22.7739 93.6304 12.795 -1089.55 GPRESSAVG: 2948100 578.637 7.04512 115.183 6.9425 484.235 32.0649 93.0968 7.76348 -1091.41 ENERGY: 2948100 6379.7462 12270.1309 5018.8331 258.0356 -113654.7757 1477.9527 2.0337 0.0000 35203.5493 -53044.4940 308.4316 -88248.0434 -52849.6030 309.9630 -12028.0805 301.4598 453975.6463 -6.8484 -9.5124 SMD 2948200 -23.2483 -5.97495 -23.4388 0 0 -46.2201 PRESSURE: 2948200 -11891.3 -10.0567 201.108 -10.0567 -11974 47.4667 193.916 35.0655 -12871.9 GPRESSURE: 2948200 290.798 -110.975 -27.7343 -78.2097 52.1642 87.9066 -140.764 42.5708 -917.473 PRESSAVG: 2948200 586.822 -57.3027 166.284 -57.3027 477.743 49.0803 154.724 37.4156 -1016.24 GPRESSAVG: 2948200 590.89 -62.2477 159.339 -60.4835 475.82 56.9996 154.982 33.9149 -1022.16 ENERGY: 2948200 6418.4010 12193.0726 4993.7120 236.5842 -113419.6891 1305.3425 1.3105 0.0000 35241.3785 -53029.8878 308.7630 -88271.2663 -52839.1532 309.5166 -12245.7336 -191.5034 455275.9623 16.1094 14.8501 LDB: ============= START OF LOAD BALANCING ============== 68633.7 LDB: ============== END OF LOAD BALANCING =============== 68633.7 SMD 2948300 -23.4526 -6.57243 -23.8778 0 0 -15.7868 PRESSURE: 2948300 -11355.1 104.89 313.515 104.89 -11176.4 -15.0771 293.149 -33.0837 -12842.5 GPRESSURE: 2948300 725.882 57.5305 268.095 6.99807 706.669 101.059 14.5251 53.9489 -1147.34 PRESSAVG: 2948300 561.103 0.674744 208.635 0.674744 436.883 118.472 197.337 102.584 -1052.1 GPRESSAVG: 2948300 561.424 -3.54994 224.441 -1.45033 435.349 109.02 190.762 113.356 -1057.46 ENERGY: 2948300 6436.2217 12240.8312 5007.6324 243.3886 -113235.8732 1200.8305 1.7237 0.0000 35146.2426 -52959.0026 307.9295 -88105.2452 -52775.1685 308.7639 -11791.3112 95.0700 456770.5910 -18.0393 -20.2281 LDB: ============= START OF LOAD BALANCING ============== 68636 LDB: TIME 68636 LOAD: AVG 1.54426 MAX 1.59052 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26084 LDB: TIME 68636 LOAD: AVG 1.54426 MAX 1.59052 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26084 LDB: ============== END OF LOAD BALANCING =============== 68636 SMD 2948400 -23.3051 -6.60659 -24.3951 0 -0 20.084 PRESSURE: 2948400 -11822.1 -156.972 306.239 -156.972 -11683.6 107.192 284.014 84.459 -14099.6 GPRESSURE: 2948400 330.45 -150.749 193.278 -32.447 387.61 49.5511 98.8086 79.9455 -2063.67 PRESSAVG: 2948400 729.913 -43.2474 164.921 -43.2474 439.743 120.533 145.118 100.22 -1172.4 GPRESSAVG: 2948400 727.358 -31.5131 153.168 -42.8356 440.498 110.921 161.733 93.0523 -1167.35 ENERGY: 2948400 6427.0608 12324.3239 5008.6687 245.2399 -113079.5986 1097.1808 2.2161 0.0000 35062.8512 -52912.0571 307.1989 -87974.9084 -52728.1290 309.0503 -12535.1036 -448.5357 456778.2416 -0.9134 0.1675 SMD 2948500 -23.3925 -6.42182 -24.1037 0 0 -0.231952 PRESSURE: 2948500 -10927.1 -44.7122 58.8814 -44.7122 -11263.7 169.335 26.837 158.765 -12836.3 GPRESSURE: 2948500 1163.35 -105.578 60.0226 -95.6906 931.373 31.1126 -133.43 185.437 -780.505 PRESSAVG: 2948500 697.092 72.8632 173.089 72.8632 503.706 195.135 148.398 179.747 -1167.74 GPRESSAVG: 2948500 700.552 84.4596 172.301 68.7335 502.178 198.571 130.6 170.933 -1171.4 ENERGY: 2948500 6454.6839 12207.5902 4983.5971 256.0985 -113624.3393 1576.0823 2.2300 0.0000 35351.7615 -52792.2957 309.7301 -88144.0572 -52608.4125 310.1915 -11675.6885 438.0725 456456.4352 11.0192 10.4440 SMD 2948600 -22.8722 -6.45549 -23.8313 0 0 -19.2242 PRESSURE: 2948600 -10895.9 443.148 243.4 443.148 -11532.7 50.6792 224.795 58.5927 -12919.6 GPRESSURE: 2948600 1128.6 125.272 79.7474 69.2988 608.434 48.2925 207.161 -45.2695 -808.934 PRESSAVG: 2948600 668.672 -10.9299 214.408 -10.9299 324.866 48.6674 189.75 44.5814 -1029.72 GPRESSAVG: 2948600 667.103 -22.9431 217.299 -3.85865 327.565 56.9904 203.095 49.1779 -1023.11 ENERGY: 2948600 6428.8444 12264.4145 5030.2696 238.2775 -113690.7655 1511.0777 1.5475 0.0000 35372.4430 -52843.8912 309.9113 -88216.3342 -52656.5107 310.4412 -11782.7039 309.3668 456824.0688 -12.0595 -9.4801 SMD 2948700 -23.0772 -6.29843 -23.5463 0 0 -39.0946 PRESSURE: 2948700 -11586.7 -20.5961 116.564 -20.5961 -11817.1 198.097 106.462 201.928 -13477.7 GPRESSURE: 2948700 846.766 -49.0801 26.8648 -38.4416 564.314 135.516 -185.624 -97.8366 -1384.12 PRESSAVG: 2948700 698.214 64.0305 137.122 64.0305 409.25 60.7599 120.721 68.5344 -1124.43 GPRESSAVG: 2948700 705.008 72.3563 148.65 63.9299 418.609 50.0527 103.592 68.3818 -1136.76 ENERGY: 2948700 6369.4351 12280.7224 4985.9717 240.2020 -113505.9899 1436.7125 1.5782 0.0000 35290.2256 -52901.1422 309.1910 -88191.3679 -52714.1558 310.2639 -12293.8378 8.9868 456683.5382 -5.6544 -4.3824 SMD 2948800 -23.092 -5.78804 -23.5671 0 0 -37.7183 PRESSURE: 2948800 -11905.1 -296.429 216.576 -296.429 -12111.6 157.204 205.108 153.916 -13634.9 GPRESSURE: 2948800 154.099 -345.268 36.3061 -142.662 224.462 60.9132 149.469 -56.1677 -1489.83 PRESSAVG: 2948800 647.946 17.5805 95.2526 17.5805 429.992 141.611 83.2974 138.61 -1210.85 GPRESSAVG: 2948800 641.921 17.0525 84.5819 14.0678 423.075 148.743 89.0689 140.114 -1203.91 ENERGY: 2948800 6421.8065 12209.6502 5068.2868 253.4911 -113263.6660 1139.2244 1.5049 0.0000 35224.8747 -52944.8274 308.6184 -88169.7020 -52758.5946 309.6185 -12550.5675 -370.4230 456330.0775 -44.3042 -46.3048 SMD 2948900 -23.3933 -5.81758 -23.5414 0 0 -39.5734 PRESSURE: 2948900 -11479.9 -232.763 125.654 -232.763 -12141.5 -76.5809 112.12 -78.7086 -13443.3 GPRESSURE: 2948900 705.413 -264.836 158.374 -156.155 519.123 -91.4364 29.8033 113.389 -1434.96 PRESSAVG: 2948900 747.745 -36.8839 109.085 -36.8839 489.883 101.828 97.9055 97.7721 -1199.06 GPRESSAVG: 2948900 740.724 -43.243 107.726 -44.6631 484.587 104.861 106.364 97.1482 -1192.13 ENERGY: 2948900 6384.1412 12339.0854 5020.6158 246.3978 -113836.7632 1471.3259 1.4028 0.0000 35471.2635 -52902.5310 310.7771 -88373.7944 -52712.2078 309.9055 -12354.8630 -70.1428 455935.6371 12.8568 11.0600 SMD 2949000 -23.6405 -6.00102 -23.7894 0 0 -22.4144 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2949000 -11280 -137.984 200.194 -137.984 -11627.5 290.646 188.683 298.347 -12604.4 GPRESSURE: 2949000 893.324 -184.324 157.078 -198.992 628.338 121.689 312.559 298.728 -749.619 PRESSAVG: 2949000 697.698 -82.7648 122.183 -82.7648 442.985 163.957 108.533 165.351 -1193.57 GPRESSAVG: 2949000 695.73 -84.7697 121.183 -78.075 448.302 163.348 107.781 162.339 -1199.78 TIMING: 2949000 CPU: 68607.9, 0.0232835/step Wall: 68607.9, 0.0232835/step, 19.7327 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2949000 6413.4624 12299.3539 5047.8476 252.4387 -113514.4644 1438.6559 0.7673 0.0000 35201.0666 -52860.8720 308.4099 -88061.9386 -52676.4484 309.9356 -11837.2921 257.3479 455915.2696 -17.6292 -18.5818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2949000 WRITING COORDINATES TO DCD FILE AT STEP 2949000 WRITING COORDINATES TO RESTART FILE AT STEP 2949000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2949000 FINISHED WRITING RESTART VELOCITIES SMD 2949100 -23.7586 -6.18412 -23.728 0 0 -26.7523 PRESSURE: 2949100 -12416 58.8692 143.772 58.8692 -11980.3 107.912 135.564 118.539 -13335.5 GPRESSURE: 2949100 269.815 -71.2395 129.171 -208.848 4.5487 152.924 249.621 -35.3843 -1368.98 PRESSAVG: 2949100 662.289 -14.6492 41.8389 -14.6492 487.45 170.158 32.4419 181.885 -1140.86 GPRESSAVG: 2949100 671.07 -11.4725 53.5484 -17.1876 487.119 164.82 26.5868 183.997 -1143.38 ENERGY: 2949100 6520.2103 12340.2373 4955.9922 225.5594 -113447.4996 1201.1277 0.5784 0.0000 35258.0568 -52945.7375 308.9092 -88203.7943 -52763.2990 309.1956 -12577.2959 -364.8712 455356.4790 2.9589 4.9352 SMD 2949200 -23.8543 -6.27939 -23.2635 0 0 -59.0911 PRESSURE: 2949200 -11972.5 40.7626 449.991 40.7626 -11487.9 73.6447 432.642 75.4873 -13245.7 GPRESSURE: 2949200 577.185 9.64613 280.599 -96.6276 480.672 -11.664 311.098 61.5603 -1168.09 PRESSAVG: 2949200 698.519 -20.661 101.461 -20.661 649.796 98.8599 88.4352 105.705 -1243.84 GPRESSAVG: 2949200 696.162 -16.992 84.3447 -18.7495 648.509 101.695 80.8467 101.502 -1238.44 ENERGY: 2949200 6370.3852 12251.4968 5036.8101 245.3963 -113596.8634 1278.6951 0.6073 0.0000 35403.4285 -53010.0442 310.1828 -88413.4727 -52827.2578 310.0500 -12235.3674 -36.7442 455374.2246 34.8240 35.4090 SMD 2949300 -23.6106 -6.00783 -23.4292 0 0 -47.6501 PRESSURE: 2949300 -11482.5 115.228 35.6478 115.228 -11096.3 280.076 26.4041 272.39 -13119.3 GPRESSURE: 2949300 742.821 -47.8864 -9.40218 -83.2865 1099.94 16.8912 56.0735 149.323 -1024.83 PRESSAVG: 2949300 594.242 -97.5303 108.196 -97.5303 567.295 116.867 96.0518 116.663 -1203.63 GPRESSAVG: 2949300 598.861 -98.4936 113.109 -101.957 568.948 111.517 105.331 126.109 -1205.49 ENERGY: 2949300 6406.7718 12311.7619 5065.3804 251.5929 -113767.0052 1527.2622 1.1308 0.0000 35235.8702 -52967.2350 308.7148 -88203.1052 -52787.2677 309.7444 -11899.3766 272.6465 455513.0095 -14.0305 -12.5593 SMD 2949400 -23.349 -5.90804 -23.4222 0 0 -48.2013 PRESSURE: 2949400 -11820.7 -36.2555 218.868 -36.2555 -11636.3 269.877 214.872 259.4 -13360.3 GPRESSURE: 2949400 690.278 -184.103 52.6818 -193.813 521.675 104.475 244.763 63.7361 -1293.84 PRESSAVG: 2949400 718.165 -119.701 56.6684 -119.701 667.679 107.04 50.3427 97.5867 -1390.72 GPRESSAVG: 2949400 712.131 -121.655 65.4968 -116.138 674.09 119.457 57.7182 93.2766 -1396.02 ENERGY: 2949400 6397.7019 12268.9707 5045.2006 259.0931 -113690.1509 1288.1040 1.3583 0.0000 35407.5781 -53022.1444 310.2192 -88429.7225 -52831.0199 309.6143 -12272.4373 -27.2959 455628.8042 -1.6248 -3.2663 SMD 2949500 -23.2263 -5.77299 -23.441 0 0 -46.9698 PRESSURE: 2949500 -11493.4 -77.5715 236.911 -77.5715 -11186.1 532.872 244.166 521.375 -13168.7 GPRESSURE: 2949500 913.353 -105.697 306.024 -189.214 797.698 372.106 139.628 121.186 -967.172 PRESSAVG: 2949500 706.135 -134.654 107.777 -134.654 576.088 128.995 111.751 115.032 -1257.83 GPRESSAVG: 2949500 706.769 -132.403 100.457 -133.82 576.335 120.885 102.335 124.797 -1250.27 ENERGY: 2949500 6389.9951 12455.8043 4981.7863 255.5380 -113842.4236 1405.3793 0.8389 0.0000 35343.7403 -53009.3414 309.6599 -88353.0817 -52820.6229 310.5380 -11949.3666 247.9598 454369.0972 8.1309 10.9433 SMD 2949600 -23.1667 -6.17421 -23.6489 0 0 -32.596 PRESSURE: 2949600 -11484.4 9.06352 -195.891 9.06352 -11501 107.111 -179.567 101.674 -13582.5 GPRESSURE: 2949600 643.112 -104.956 -192.526 -61.4973 480.966 218.509 -131.048 158.292 -1389.81 PRESSAVG: 2949600 695.182 -80.6527 70.6534 -80.6527 510.836 186.111 80.0956 181.973 -1168.95 GPRESSAVG: 2949600 692.651 -81.2652 71.317 -73.0322 500.819 189.35 76.0238 176.782 -1164.81 ENERGY: 2949600 6391.3426 12358.8964 5059.5997 247.6362 -113484.9053 1086.9756 0.9083 0.0000 35239.0870 -53100.4595 308.7430 -88339.5465 -52911.0327 309.4830 -12189.3102 -88.5760 456101.5131 12.3550 9.5528 SMD 2949700 -22.9924 -6.5136 -23.8813 0 0 -16.5138 PRESSURE: 2949700 -10659 -43.2291 227.339 -43.2291 -11651.7 567.196 237.21 568.98 -13186.8 GPRESSURE: 2949700 1494.25 -45.7756 49.1445 -51.5693 766.937 445.982 181.2 513.746 -1042.2 PRESSAVG: 2949700 771.808 -53.5164 100.323 -53.5164 477.483 185.543 118.016 182.855 -1258.92 GPRESSAVG: 2949700 770.154 -53.1935 93.2403 -55.2642 482.411 185.905 124.998 181.259 -1262.63 ENERGY: 2949700 6349.4063 12444.6849 5026.9431 268.7252 -113806.8134 1434.6071 0.6503 0.0000 35211.9819 -53069.8145 308.5055 -88281.7964 -52893.4791 309.5719 -11832.4918 406.3287 454661.7336 -3.2093 -3.3554 SMD 2949800 -23.2888 -6.53776 -24.2725 0 -0 10.594 PRESSURE: 2949800 -10824 35.0005 393.916 35.0005 -11189.5 92.6386 404.796 86.8459 -12897.3 GPRESSURE: 2949800 1209.7 148.086 244.128 92.3887 1074 92.5316 382.869 103.019 -457.193 PRESSAVG: 2949800 807.312 18.8157 85.3681 18.8157 353.87 201.9 94.9167 197.832 -1271.18 GPRESSAVG: 2949800 804.896 16.9871 96.9367 13.7866 354.96 200.855 84.4764 188.6 -1269.84 ENERGY: 2949800 6409.3643 12261.9276 5016.1231 255.8791 -114021.9029 1634.3541 0.6356 0.0000 35276.5776 -53167.0414 309.0714 -88443.6190 -52975.9175 309.5147 -11636.9067 608.8358 454363.9207 -36.6654 -36.6607 SMD 2949900 -23.1509 -6.28686 -24.396 0 -0 19.1093 PRESSURE: 2949900 -11052.6 -129.777 166.56 -129.777 -12356.6 115.646 158.186 116.317 -13740.2 GPRESSURE: 2949900 806.023 -99.4 257.393 11.8997 145.855 359.243 272.908 211.161 -1322.06 PRESSAVG: 2949900 798.883 -113.898 4.58992 -113.898 436.771 155.05 7.25807 152.721 -1237.41 GPRESSAVG: 2949900 798.575 -109.76 0.68775 -105.997 436.79 155.431 15.5379 153.76 -1236.89 ENERGY: 2949900 6385.0818 12406.7838 5027.6437 241.4260 -113737.7373 1080.3880 1.3217 0.0000 35305.0254 -53290.0668 309.3207 -88595.0922 -53101.4822 309.7441 -12383.1342 -123.3938 454888.2668 -0.5837 -0.5091 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2950000 -22.993 -6.26472 -24.1241 0 -0 0.145639 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2950000 -11286.4 -270.448 311.474 -270.448 -12199.3 442.347 292.849 443.696 -13349.2 GPRESSURE: 2950000 781.765 -150.74 310.841 -176.886 225.069 398.127 314.391 471.815 -1057.43 PRESSAVG: 2950000 885.222 -35.2576 145.163 -35.2576 419.479 181.177 130.151 182.663 -1294.63 GPRESSAVG: 2950000 890.585 -39.7609 147.86 -39.6721 420.512 180.968 133.771 184.432 -1299.18 TIMING: 2950000 CPU: 68631.2, 0.0232304/step Wall: 68631.2, 0.0232304/step, 19.6813 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2950000 6389.5453 12230.6854 5043.8981 249.7170 -113300.3684 991.8722 2.1572 0.0000 35086.4342 -53306.0591 307.4055 -88392.4933 -53116.4813 308.7430 -12278.2903 -16.8660 455772.1915 3.3564 3.9726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2950000 WRITING COORDINATES TO DCD FILE AT STEP 2950000 WRITING COORDINATES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART VELOCITIES SMD 2950100 -22.8557 -6.38993 -23.3755 0 0 -51.9325 PRESSURE: 2950100 -11197.6 -123.223 -101.276 -123.223 -11766.8 346.404 -124.042 349.398 -13658.3 GPRESSURE: 2950100 830.601 -127.031 -43.9544 -6.0442 456.911 186.819 103.996 46.4094 -1382.47 PRESSAVG: 2950100 884.735 -50.6627 105.876 -50.6627 408.909 160.558 80.5726 162.678 -1199.82 GPRESSAVG: 2950100 888.102 -56.012 106.232 -51.492 401.981 150.911 82.2585 163.775 -1196.45 ENERGY: 2950100 6407.9851 12212.4424 5070.7429 255.0734 -113852.3505 1321.2443 1.6116 0.0000 35192.0639 -53391.1871 308.3310 -88583.2509 -53204.7905 308.4794 -12207.5849 -31.6522 454196.1247 31.2736 31.2098 SMD 2950200 -22.9943 -6.46246 -23.6595 0 0 -32.2729 PRESSURE: 2950200 -11627.3 -60.5392 -42.7105 -60.5392 -11673.7 179.211 -46.3971 195.738 -13495.5 GPRESSURE: 2950200 419.917 -41.5132 50.3043 -16.9886 279.039 28.6813 37.3777 29.1062 -1327.58 PRESSAVG: 2950200 787.779 40.7269 46.197 40.7269 335.277 117.682 35.2379 127.716 -1290.75 GPRESSAVG: 2950200 785.598 50.0564 38.9984 30.9959 337.387 121.207 43.3417 132.871 -1287.03 ENERGY: 2950200 6407.5722 12327.8315 5060.2789 251.6237 -113607.6803 1275.4128 2.0648 0.0000 34897.5349 -53385.3615 305.7505 -88282.8964 -53197.8106 308.4884 -12265.5012 -209.5415 455530.2494 -55.8972 -54.6807 SMD 2950300 -23.2888 -6.48887 -23.9751 0 0 -10.4155 PRESSURE: 2950300 -11282.1 -49.1991 -194.945 -49.1991 -11604.6 536.599 -199.429 545.135 -13287.5 GPRESSURE: 2950300 925.182 -227.512 -88.0716 -112.439 617.204 294.348 -115.955 426.137 -1049.56 PRESSAVG: 2950300 706.306 19.8334 -25.6648 19.8334 473.598 193.968 -30.8795 207.56 -1203.7 GPRESSAVG: 2950300 714.101 20.7834 -18.4432 21.1864 474.608 193.897 -40.5043 200.324 -1204.59 ENERGY: 2950300 6499.0083 12309.2795 4999.8806 244.0103 -113881.3147 1375.8510 1.6306 0.0000 35100.7900 -53350.8644 307.5313 -88451.6544 -53160.9863 307.6873 -12058.0671 164.2737 454258.8049 -7.9325 -5.2939 SMD 2950400 -23.2338 -6.55117 -24.0016 0 0 -8.6423 PRESSURE: 2950400 -11379.8 71.8232 -136.134 71.8232 -12310.2 497.472 -131.399 495.195 -13219.8 GPRESSURE: 2950400 817.638 -211.373 99.6381 43.894 194.137 358.7 160.557 276.134 -1207.12 PRESSAVG: 2950400 851.007 93.181 2.17995 93.181 326.613 142.688 1.65432 146.309 -1200.49 GPRESSAVG: 2950400 843.542 85.062 1.06154 93.0258 341.791 153.573 15.5457 145.574 -1204.3 ENERGY: 2950400 6425.3452 12481.4360 5027.6655 266.2901 -113782.5579 1227.6935 1.0397 0.0000 35019.7031 -53333.3848 306.8209 -88353.0879 -53156.7237 309.2536 -12303.2682 -65.1163 454136.3420 -7.6225 -6.3233 SMD 2950500 -23.4261 -6.48297 -23.6208 0 0 -35.1701 PRESSURE: 2950500 -12125.9 215.576 -19.0891 215.576 -12679.7 540.775 -5.53692 542.741 -13646.2 GPRESSURE: 2950500 339.34 79.5726 153.972 -37.0284 -78.5038 255.854 -267.208 304.569 -1610.35 PRESSAVG: 2950500 723.823 57.7389 77.4195 57.7389 404.995 241.778 87.8309 240.444 -1076.28 GPRESSAVG: 2950500 721.641 64.5749 73.5465 60.6759 398.258 237.113 75.3081 254.667 -1076.09 ENERGY: 2950500 6570.3286 12210.0813 5078.4654 241.7249 -113427.9552 1097.5780 1.7112 0.0000 34954.3214 -53273.7444 306.2480 -88228.0657 -53087.8780 308.9116 -12817.2372 -449.8364 455716.7872 17.5116 14.6015 SMD 2950600 -23.1953 -6.1359 -23.3464 0 0 -54.3082 PRESSURE: 2950600 -11824.3 603.158 -174.266 603.158 -12310.2 266.832 -166.569 272.147 -13282.9 GPRESSURE: 2950600 568.592 312.517 -223.821 196.362 256.456 124.573 -267.274 167.391 -1162.22 PRESSAVG: 2950600 764.114 -22.8621 -129.425 -22.8621 378.2 211.348 -117.891 211.954 -1116.49 GPRESSAVG: 2950600 766.04 -21.9121 -126.826 -13.9466 360.208 216.441 -118.299 198.701 -1118.97 ENERGY: 2950600 6400.2388 12385.0732 4944.8277 252.0797 -113651.5184 1233.2188 1.0815 0.0000 35176.6828 -53258.3160 308.1962 -88434.9988 -53069.4685 308.7589 -12472.4842 -112.3903 455034.9081 8.6091 2.4278 SMD 2950700 -22.7443 -6.04274 -23.4871 0 0 -44.6008 PRESSURE: 2950700 -11598.3 12.2961 54.0381 12.2961 -12705 -23.4964 50.7649 -28.8994 -13878.4 GPRESSURE: 2950700 724.945 37.037 62.3333 6.40304 -69.7653 170.992 82.7643 125.926 -1459.1 PRESSAVG: 2950700 860.489 -86.2942 -58.596 -86.2942 313.064 133.34 -59.6244 134.934 -1123.85 GPRESSAVG: 2950700 865.407 -86.3113 -61.8279 -89.6269 311.092 130.562 -56.0586 144.686 -1124.27 ENERGY: 2950700 6506.2001 12279.8081 5050.2834 244.9482 -113587.0785 1300.7978 0.6512 0.0000 35024.8167 -53179.5730 306.8657 -88204.3896 -52997.9322 308.8038 -12727.2195 -267.9723 454828.0874 16.5661 17.4110 SMD 2950800 -22.7646 -6.1134 -23.5525 0 0 -40.1262 PRESSURE: 2950800 -11446.8 -431.531 308.456 -431.531 -11867.2 5.06777 302.288 -2.3982 -13188.6 GPRESSURE: 2950800 748.839 -319.574 224.82 -242.488 451.811 -93.9583 153.856 238.956 -885.137 PRESSAVG: 2950800 836.736 -57.7147 -73.6603 -57.7147 226.621 23.5245 -79.3282 13.9891 -1010.38 GPRESSAVG: 2950800 826.365 -55.3773 -65.2413 -60.8397 234.862 19.0395 -74.225 14.9615 -1009.24 ENERGY: 2950800 6506.3434 12206.8539 5045.3642 251.8535 -113828.2244 1411.1800 2.0027 0.0000 35134.5788 -53270.0479 307.8273 -88404.6268 -53088.2915 308.5094 -12167.5182 105.1713 453795.4919 17.6591 17.3284 SMD 2950900 -22.8602 -6.5432 -23.4821 0 0 -45.0833 PRESSURE: 2950900 -11411.5 -61.2907 321.282 -61.2907 -12311.6 -191.915 316.887 -193.325 -13630 GPRESSURE: 2950900 627.608 -72.4836 109.025 -71.669 -204.315 -237.339 -49.2089 -37.0248 -1455.21 PRESSAVG: 2950900 699.9 46.7864 0.935709 46.7864 408.65 143.08 -4.01564 139.564 -1116.18 GPRESSAVG: 2950900 699.171 45.9056 -5.30861 42.4721 404.644 143.283 -22.0084 142.517 -1118.26 ENERGY: 2950900 6402.3599 12233.2649 5021.4287 255.1647 -113395.3476 916.3489 1.6701 0.0000 35210.2608 -53354.8496 308.4904 -88565.1103 -53164.0918 307.9530 -12451.0613 -343.9736 454858.8939 -2.5425 -4.8147 SMD 2951000 -22.8881 -5.95888 -23.5754 0 0 -38.6728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2951000 -11604.2 94.5991 -256.295 94.5991 -11620 153.516 -265.975 143.044 -13260 GPRESSURE: 2951000 607.445 -84.3223 -328.425 5.24228 627.698 19.4557 -100.068 147.958 -1113.58 PRESSAVG: 2951000 665.85 -32.7806 -55.8332 -32.7806 371.134 201.586 -60.8716 198.362 -1017.56 GPRESSAVG: 2951000 665.895 -34.2854 -49.9472 -37.4527 377.508 205.7 -50.1393 199.649 -1013.09 TIMING: 2951000 CPU: 68654.5, 0.0233322/step Wall: 68654.5, 0.0233322/step, 19.7611 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2951000 6398.0204 12248.7366 5044.6210 250.0413 -113877.8662 1452.4186 1.9686 0.0000 35185.4512 -53296.6085 308.2730 -88482.0596 -53110.0365 308.5170 -12161.3754 40.5197 454840.1456 6.4752 10.1042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2951000 WRITING COORDINATES TO DCD FILE AT STEP 2951000 WRITING COORDINATES TO RESTART FILE AT STEP 2951000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2951000 FINISHED WRITING RESTART VELOCITIES SMD 2951100 -22.684 -5.78732 -23.585 0 0 -38.0723 PRESSURE: 2951100 -11029 -175.243 -189.781 -175.243 -11927.9 389.136 -202.811 373.316 -12787.2 GPRESSURE: 2951100 944.199 113.822 24.1658 -32.1879 336.574 261.304 -61.0601 408.1 -802.906 PRESSAVG: 2951100 684.563 -35.9167 -131.228 -35.9167 274.659 161.356 -144.417 144.083 -1050.02 GPRESSAVG: 2951100 684.163 -37.9776 -136.763 -30.7735 281.09 155.632 -136.223 135.377 -1050.03 ENERGY: 2951100 6470.2693 12232.4440 4960.1501 236.7865 -113860.4473 1427.8381 2.2891 0.0000 35361.9113 -53168.7587 309.8191 -88530.6701 -52988.2896 308.7946 -11914.7040 159.2889 456083.5867 -30.2661 -28.2601 SMD 2951200 -23.119 -6.09304 -23.2793 0 0 -59.3825 PRESSURE: 2951200 -11579.7 11.548 46.5409 11.548 -12042.1 123.421 40.103 112.373 -13273.8 GPRESSURE: 2951200 594.812 -151.924 98.8385 38.7166 453.274 82.443 3.21549 155.89 -1296.2 PRESSAVG: 2951200 724.985 -117.711 44.7852 -117.711 390.766 255.98 31.8631 240.827 -1047.85 GPRESSAVG: 2951200 729.162 -111.438 50.4241 -107.123 387.895 252.46 28.0427 249.009 -1055.66 ENERGY: 2951200 6436.2511 12152.8036 5061.7036 245.5139 -113823.1230 1499.0362 2.4746 0.0000 35317.1300 -53108.2099 309.4267 -88425.3399 -52923.6231 309.3684 -12298.5331 -82.7054 456577.7756 22.6327 20.4647 SMD 2951300 -23.3614 -5.73902 -23.3579 0 0 -53.9939 PRESSURE: 2951300 -11737 44.6212 45.9979 44.6212 -12184.5 -171.067 36.6511 -183.884 -13609.2 GPRESSURE: 2951300 654.326 -32.4355 -49.1666 -155.285 331.226 -248.393 18.5864 -54.9892 -1261.76 PRESSAVG: 2951300 751.73 -41.4337 33.4532 -41.4337 330.904 170.632 26.1301 159.748 -1042.44 GPRESSAVG: 2951300 755.513 -50.183 30.6553 -38.3313 329.841 177.166 18.634 143.548 -1041.27 ENERGY: 2951300 6368.2659 12268.1237 5026.7048 239.2677 -113689.8652 1290.3444 2.0623 0.0000 35199.8996 -53295.1966 308.3996 -88495.0963 -53100.7643 309.3679 -12510.2533 -92.0699 456363.4609 13.3967 14.6936 SMD 2951400 -23.103 -5.94344 -23.3598 0 0 -53.9288 PRESSURE: 2951400 -11306.6 -74.4779 -338.262 -74.4779 -11662.2 161.819 -343.142 143.443 -13226 GPRESSURE: 2951400 802.408 58.1613 -350.153 117.1 628.392 248.538 -266.168 112.372 -1188.16 PRESSAVG: 2951400 810.603 -19.7064 -131.384 -19.7064 391.857 88.45 -140.144 72.7476 -1128.27 GPRESSAVG: 2951400 810.029 -17.3019 -138.917 -26.4854 382.004 90.1034 -134.226 85.692 -1125.61 ENERGY: 2951400 6352.9979 12293.1320 5035.2327 243.8339 -113798.9142 1455.1832 3.3474 0.0000 35099.5624 -53315.6247 307.5205 -88415.1871 -53132.0424 308.3679 -12064.9208 80.8811 456232.3132 24.7309 22.1397 SMD 2951500 -23.3101 -5.94776 -23.1109 0 0 -71.293 PRESSURE: 2951500 -11286.5 -253.447 445.315 -253.447 -11478.7 130.504 442.493 116.14 -13123.8 GPRESSURE: 2951500 835.739 11.6589 154.119 -173.56 864.382 126.817 66.6616 39.1977 -749.229 PRESSAVG: 2951500 848.731 -64.9776 -112.465 -64.9776 354.705 138.275 -115.885 120.965 -1234.65 GPRESSAVG: 2951500 846.576 -60.4916 -98.5312 -60.0908 363.115 134.37 -118.183 117.017 -1235.51 ENERGY: 2951500 6387.6869 12252.8543 5008.1832 250.9800 -113966.5013 1508.3805 3.8295 0.0000 35278.9100 -53275.6771 309.0919 -88554.5871 -53087.3123 308.7612 -11962.9956 316.9636 455298.5862 -10.4059 -8.6071 SMD 2951600 -23.3911 -5.76028 -23.2161 0 0 -64.0527 PRESSURE: 2951600 -10808.4 -178.235 -50.7712 -178.235 -12036.2 354.857 -48.8337 344.339 -13946 GPRESSURE: 2951600 1031.78 -75.8003 -169.957 -111.634 293.18 179.35 -130.931 244.994 -1368 PRESSAVG: 2951600 818.432 -144.051 -85.3409 -144.051 431.872 107.331 -85.5781 94.4475 -1231.96 GPRESSAVG: 2951600 813.46 -132.377 -83.9337 -149.974 434.96 114.978 -90.7118 88.348 -1220.8 ENERGY: 2951600 6425.9542 12147.3779 4992.0393 254.9897 -113616.7004 1294.1804 1.8727 0.0000 35246.2133 -53254.0731 308.8054 -88500.2863 -53060.2774 309.1710 -12263.5458 -14.3487 455397.0082 6.1139 9.2055 SMD 2951700 -23.1548 -5.96297 -23.295 0 0 -58.6386 PRESSURE: 2951700 -11136 -155.32 21.3579 -155.32 -11071.2 254.156 10.3611 240.402 -13822.1 GPRESSURE: 2951700 699.198 -177.66 -77.6653 -151.972 661.018 111.482 10.7451 173.314 -1545.76 PRESSAVG: 2951700 846.412 -29.702 -120.717 -29.702 368.626 187.124 -122.598 175.63 -1194.7 GPRESSAVG: 2951700 851.256 -43.5162 -131.482 -37.13 365.499 183.856 -124.985 168.531 -1206.86 ENERGY: 2951700 6390.0612 12228.0761 5071.2768 246.7915 -113315.4512 1164.3290 3.4414 0.0000 34982.6577 -53228.8175 306.4963 -88211.4752 -53042.3675 307.7228 -12009.7943 -61.8483 455694.0639 6.7800 3.2971 SMD 2951800 -23.0863 -5.99275 -23.7723 0 0 -25.5476 PRESSURE: 2951800 -11830.3 -223.364 -299.336 -223.364 -12092.1 28.9688 -315.349 13.8595 -14153.4 GPRESSURE: 2951800 517.499 44.6606 -59.7444 10.033 54.6105 -100.801 -61.4234 -76.8963 -1666.99 PRESSAVG: 2951800 777.771 -14.8255 -42.853 -14.8255 464.283 87.1643 -60.0986 72.5444 -1266.3 GPRESSAVG: 2951800 787.44 -17.9888 -43.2544 1.0295 460.187 83.9983 -59.8581 79.157 -1263.32 ENERGY: 2951800 6562.3923 12338.5842 4980.9054 268.5016 -113623.4643 1161.4855 4.7582 0.0000 35195.6029 -53111.2340 308.3620 -88306.8369 -52928.3417 308.4044 -12691.9512 -364.9587 455973.9618 -8.0821 -5.2311 SMD 2951900 -23.1509 -6.31152 -24.0949 0 0 -3.20411 PRESSURE: 2951900 -11262.2 -203.192 152.329 -203.192 -11580.3 305.269 138.681 292.762 -13188.1 GPRESSURE: 2951900 1123.92 -16.7951 96.5718 -78.2813 590.591 363.97 138.174 154.907 -885.897 PRESSAVG: 2951900 927.261 -49.1944 -53.3875 -49.1944 339.508 91.9724 -67.8609 76.6636 -1280.5 GPRESSAVG: 2951900 926.029 -50.4771 -57.5267 -57.368 341.209 92.773 -51.9267 79.3225 -1283.26 ENERGY: 2951900 6368.1498 12332.4018 5024.5196 254.2723 -113990.7889 1553.0044 3.4429 0.0000 35310.5005 -53144.4974 309.3686 -88454.9980 -52959.0821 309.6168 -12010.2252 276.2034 455045.4592 -4.5764 -5.3422 SMD 2952000 -22.9277 -6.10971 -23.9747 0 0 -11.6263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2952000 -10870.9 -73.6715 186.88 -73.6715 -12296.5 343.878 175.873 328.121 -13378.6 GPRESSURE: 2952000 1070.23 -54.0172 118.115 -129.339 91.8058 226.646 -35.102 249.839 -1235.09 PRESSAVG: 2952000 932.81 -66.6566 92.791 -66.6566 353.74 116.862 86.899 101.373 -1270.04 GPRESSAVG: 2952000 923.305 -67.5582 108.389 -56.9101 356.352 116.803 80.6646 98.4367 -1271.2 TIMING: 2952000 CPU: 68677.8, 0.0232951/step Wall: 68677.8, 0.0232951/step, 19.7232 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2952000 6416.3139 12202.1881 5044.6424 251.7136 -113620.6209 1347.7755 3.5655 0.0000 35156.1036 -53198.3184 308.0159 -88354.4220 -53006.0447 309.2870 -12182.0180 -24.3492 454794.1063 5.5044 2.8195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2952000 WRITING COORDINATES TO DCD FILE AT STEP 2952000 WRITING COORDINATES TO RESTART FILE AT STEP 2952000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2952000 FINISHED WRITING RESTART VELOCITIES SMD 2952100 -22.9515 -6.41392 -23.6903 0 0 -31.454 PRESSURE: 2952100 -11720.9 151.983 -78.1352 151.983 -11981.6 148.429 -91.8529 127.546 -13787.3 GPRESSURE: 2952100 276.775 161.539 -191.93 260.895 135.256 -155.216 -184.971 -12.1084 -1671.76 PRESSAVG: 2952100 851.983 -29.9837 12.0007 -29.9837 257.703 120.746 -1.19471 102.208 -1131.6 GPRESSAVG: 2952100 850.374 -29.0762 13.9349 -37.6486 262.318 127.172 -11.1084 98.9124 -1127.25 ENERGY: 2952100 6478.0976 12303.5493 5022.8532 264.5037 -113261.0069 949.0401 3.7984 0.0000 35136.0192 -53103.1453 307.8399 -88239.1645 -52917.2066 308.6080 -12496.6223 -419.9081 455670.3372 -7.3059 -4.8513 SMD 2952200 -22.5645 -6.45516 -24.4344 0 -0 20.18 PRESSURE: 2952200 -11041.7 -73.8125 -91.2337 -73.8125 -12041.4 26.8148 -93.1825 6.2098 -13453 GPRESSURE: 2952200 1233.33 -42.5583 -24.4309 -223.705 283.794 -298.659 42.1945 -213.79 -1434.58 PRESSAVG: 2952200 870.27 -35.1861 23.7473 -35.1861 376.481 -16.5599 18.4157 -36.3613 -1226.73 GPRESSAVG: 2952200 876.973 -33.9907 12.1452 -34.2148 378.328 -22.0099 25.4186 -27.7612 -1232.84 ENERGY: 2952200 6435.2520 12069.5295 5012.1039 239.8331 -113675.2032 1289.2234 2.2050 0.0000 35509.8404 -53117.2159 311.1151 -88627.0563 -52924.1754 309.1256 -12178.7047 27.5149 454928.2338 6.6729 7.4879 LDB: ============= START OF LOAD BALANCING ============== 68726.9 LDB: ============== END OF LOAD BALANCING =============== 68726.9 SMD 2952300 -22.8668 -6.28825 -24.4006 0 -0 17.7569 PRESSURE: 2952300 -11039.6 -158.893 238.756 -158.893 -12231.3 97.9571 248.067 79.1592 -13021.4 GPRESSURE: 2952300 1098.9 -188.624 -27.5947 -107.955 298.922 102.492 138.868 303.745 -807.134 PRESSAVG: 2952300 978.878 -30.8865 50.6669 -30.8865 356.8 40.8735 53.4894 21.4945 -1412 GPRESSAVG: 2952300 973.149 -32.8709 55.04 -36.6256 349.187 35.0234 40.1691 26.7871 -1404.02 ENERGY: 2952300 6506.8547 12334.1513 4967.4071 249.6909 -113911.9675 1559.8457 2.9029 0.0000 35263.4896 -53027.6252 308.9568 -88291.1148 -52842.8850 309.4446 -12097.4359 196.8964 454593.4498 -25.4413 -27.2276 LDB: ============= START OF LOAD BALANCING ============== 68729.1 LDB: TIME 68729.1 LOAD: AVG 1.54526 MAX 1.59725 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26138 LDB: TIME 68729.1 LOAD: AVG 1.54526 MAX 1.59725 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26138 LDB: ============== END OF LOAD BALANCING =============== 68729.1 SMD 2952400 -23.0254 -6.29308 -24.2928 0 -0 10.1985 PRESSURE: 2952400 -11529.7 177.788 186.759 177.788 -12429.9 -2.17274 196.315 -23.6626 -13829.8 GPRESSURE: 2952400 708.548 -92.3985 114.942 -71.6103 -20.2156 16.561 186.504 17.4538 -1711.5 PRESSAVG: 2952400 990.599 -19.8045 65.2188 -19.8045 359.217 5.14935 75.9259 -16.0253 -1305.14 GPRESSAVG: 2952400 992.905 -24.0753 59.7051 -11.3146 351.063 11.2832 91.6294 -27.326 -1303.04 ENERGY: 2952400 6468.4200 12274.3740 5024.5866 234.3364 -113355.2253 1180.2314 2.2953 0.0000 35213.7687 -52957.2128 308.5211 -88170.9815 -52770.6546 309.4836 -12596.4517 -341.0573 456425.8129 14.8923 13.6429 SMD 2952500 -23.1112 -6.10271 -24.2805 0 -0 9.27666 PRESSURE: 2952500 -11155.4 -185.221 301.163 -185.221 -12231.3 84.9018 301.72 60.4712 -13659.8 GPRESSURE: 2952500 1305.3 -90.9272 273.77 -27.3518 450.972 275.08 159.324 275.264 -1287.33 PRESSAVG: 2952500 958.663 -30.5362 136.888 -30.5362 349.09 -50.9735 139.393 -72.2933 -1319.42 GPRESSAVG: 2952500 960.969 -19.3339 134.863 -34.6048 355.703 -55.0319 138.955 -65.593 -1328.9 ENERGY: 2952500 6523.6152 12266.8592 4995.8375 235.8159 -113688.5633 1398.8116 1.7806 0.0000 35325.6313 -52940.2120 309.5012 -88265.8433 -52755.8538 310.4118 -12348.8477 156.3139 454635.4040 -3.8892 -4.0755 SMD 2952600 -23.3147 -6.51434 -24.6712 0 -0 36.3484 PRESSURE: 2952600 -11777.6 -129.718 -45.3184 -129.718 -12801.2 -76.381 -39.3342 -97.3251 -13837.7 GPRESSURE: 2952600 502.351 -213.613 263.918 -113.824 -413.896 -16.798 143.835 -38.1328 -1990.34 PRESSAVG: 2952600 945.103 -102.651 40.3554 -102.651 392.081 -35.8084 42.3668 -59.22 -1340.72 GPRESSAVG: 2952600 937.995 -108.188 53.8493 -105.851 386.183 -30.2884 40.3917 -59.6082 -1338.74 ENERGY: 2952600 6471.2715 12359.4998 5061.3709 261.6107 -113158.3739 888.4110 1.1249 0.0000 35181.9518 -52933.1332 308.2424 -88115.0851 -52749.8256 309.8287 -12805.5275 -633.9631 456665.7504 -1.1783 -4.8547 SMD 2952700 -23.3877 -6.44413 -24.0914 0 0 -4.00443 PRESSURE: 2952700 -11225.3 213.987 -430.206 213.987 -11474.3 223.602 -423.53 207.648 -12690 GPRESSURE: 2952700 928.057 161.552 -244.267 23.0075 888.208 258.221 -254.491 198.779 -788.944 PRESSAVG: 2952700 931.208 -9.48039 49.9861 -9.48039 288.699 -33.418 57.2805 -50.8224 -1203.75 GPRESSAVG: 2952700 926.728 -18.9828 42.4518 -8.86593 290.13 -30.4345 65.9385 -57.236 -1201.11 ENERGY: 2952700 6420.4916 12301.1553 5025.5362 235.9851 -113706.1794 1575.2918 1.1245 0.0000 35253.5914 -52893.0035 308.8700 -88146.5949 -52718.6122 309.5100 -11796.5535 342.4406 455115.0305 5.3859 5.2508 SMD 2952800 -23.2642 -6.06798 -24.0545 0 0 -6.63494 PRESSURE: 2952800 -11130.7 -354.577 51.2646 -354.577 -11709.3 189.744 46.3207 172.708 -13287.7 GPRESSURE: 2952800 755.399 -224.828 -110.698 -193.798 263.803 -116.896 61.27 -29.833 -1224.96 PRESSAVG: 2952800 850.258 -78.2367 101.433 -78.2367 383.781 -95.173 102.274 -110.791 -1202.08 GPRESSAVG: 2952800 857.727 -70.3016 106.019 -85.0252 385.099 -100.777 94.9216 -113.291 -1201.97 ENERGY: 2952800 6507.1189 12267.4533 5039.4649 219.7067 -113459.4432 1432.3954 1.5203 0.0000 35117.7689 -52874.0147 307.6800 -87991.7836 -52690.4607 310.2027 -12042.5405 -68.5864 455507.7734 10.6515 13.6180 SMD 2952900 -23.3294 -6.29164 -24.1051 0 0 -3.19063 PRESSURE: 2952900 -11421.9 -63.4515 -11.063 -63.4515 -12256.2 4.75693 -5.02909 -17.6791 -13528.9 GPRESSURE: 2952900 479.031 -5.52765 -64.7893 -348.134 -145.639 -10.2256 -115.107 -25.5588 -1657.67 PRESSAVG: 2952900 885.33 -28.0342 46.5847 -28.0342 320.948 -76.9958 46.2983 -97.6053 -1204.23 GPRESSAVG: 2952900 882.404 -30.022 37.6795 -18.1305 317.92 -72.2412 47.224 -92.5588 -1201.11 ENERGY: 2952900 6383.5371 12251.3726 5078.0611 266.7405 -113291.0151 1084.6434 1.2420 0.0000 35368.4927 -52856.9258 309.8767 -88225.4185 -52670.0641 310.3064 -12402.3053 -441.4247 456130.7831 0.6812 -0.2624 SMD 2953000 -23.1313 -6.42355 -23.903 0 0 -17.3002 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2953000 -10793.1 -2.77716 -103.784 -2.77716 -12003.5 -278.813 -114.088 -290.717 -13283.5 GPRESSURE: 2953000 1488.07 -169.374 -26.106 44.5864 705.436 -404.074 69.7482 -250.099 -1140.96 PRESSAVG: 2953000 932.861 -111.479 51.082 -111.479 301.825 -62.6419 52.0101 -79.5405 -1192.7 GPRESSAVG: 2953000 937.043 -108.778 45.8662 -111.66 310.779 -60.4216 56.2929 -80.1463 -1191.51 TIMING: 2953000 CPU: 68701, 0.0231834/step Wall: 68701, 0.0231834/step, 19.6222 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2953000 6477.9835 12100.9924 5035.8314 258.2581 -113644.9018 1412.6870 1.2115 0.0000 35409.1351 -52948.8028 310.2328 -88357.9379 -52765.9172 307.8954 -12026.6974 350.8482 454823.4400 13.9950 18.7720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2953000 WRITING COORDINATES TO DCD FILE AT STEP 2953000 WRITING COORDINATES TO RESTART FILE AT STEP 2953000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2953000 FINISHED WRITING RESTART VELOCITIES SMD 2953100 -23.0148 -6.04528 -23.516 0 0 -44.2582 PRESSURE: 2953100 -11240 -388.173 -9.79081 -388.173 -11941.5 -198.08 -3.82618 -208.982 -13618 GPRESSURE: 2953100 763.575 -70.6267 74.6968 -273.213 362.652 -157.067 78.3335 168.275 -1363.62 PRESSAVG: 2953100 892.105 -31.0334 -94.4881 -31.0334 383.065 -40.1155 -95.4345 -52.7756 -1321.71 GPRESSAVG: 2953100 891.71 -30.3994 -81.193 -38.7725 384.226 -50.964 -112.976 -51.5884 -1333.11 ENERGY: 2953100 6444.0028 12385.6582 5009.1766 243.2886 -113295.4993 1205.3308 1.3675 0.0000 35073.9347 -52932.7401 307.2960 -88006.6748 -52740.1734 309.3895 -12266.4892 -79.1324 455217.2382 -15.5142 -19.0579 SMD 2953200 -23.4048 -6.07009 -23.5067 0 0 -44.9739 PRESSURE: 2953200 -10924.6 -448.316 -140.702 -448.316 -11749 -123.905 -131.089 -146.7 -13363 GPRESSURE: 2953200 1010.78 -225.04 40.7362 -193.611 544.068 -74.3946 95.2882 -56.9362 -1206.87 PRESSAVG: 2953200 879.095 -161.906 -22.4918 -161.906 253.689 38.1811 -17.6991 19.4252 -1213.32 GPRESSAVG: 2953200 873.737 -166.283 -21.3517 -155.135 255.521 45.1058 -0.222782 27.8125 -1205.07 ENERGY: 2953200 6398.8962 12215.5890 5035.6703 258.5758 -113332.5391 1251.8057 2.0886 0.0000 35301.8593 -52868.0542 309.2929 -88169.9135 -52679.3241 309.5973 -12012.1954 115.9933 454086.9802 -26.8461 -25.2709 SMD 2953300 -23.5949 -6.05024 -23.6709 0 0 -33.6358 PRESSURE: 2953300 -11194 -475.012 -0.208162 -475.012 -12331.5 -198.146 6.13168 -215.758 -13553.1 GPRESSURE: 2953300 810.096 -288.952 -72.1895 -201.909 224.131 14.4987 201.026 12.6591 -1337.99 PRESSAVG: 2953300 969.549 -193.188 -23.863 -193.188 355.173 -29.9302 -15.0307 -48.8441 -1268.27 GPRESSAVG: 2953300 968.56 -189.09 -29.085 -191.441 352.05 -25.4594 -24.026 -53.5365 -1265.1 ENERGY: 2953300 6413.0498 12347.6733 5041.1904 248.0616 -113552.5919 1321.7272 1.0078 0.0000 35296.3258 -52883.5559 309.2445 -88179.8817 -52694.9560 310.1126 -12359.5459 -101.2538 454519.3423 18.8174 18.5025 SMD 2953400 -23.1266 -6.14667 -23.7196 0 0 -30.318 PRESSURE: 2953400 -11051.6 -310.188 -102.401 -310.188 -11965.6 114.359 -102.872 97.5519 -13500.2 GPRESSURE: 2953400 820.075 -307.115 -119.837 -113.001 485.433 137.249 48.305 126.614 -1283.27 PRESSAVG: 2953400 933.27 -124.158 2.21183 -124.158 262.439 85.6543 4.87793 71.828 -1262.06 GPRESSAVG: 2953400 943.236 -125.817 -7.29563 -131.896 257.608 72.0816 11.5371 76.4817 -1266.78 ENERGY: 2953400 6292.1040 12308.0684 5005.7586 265.3912 -113328.4126 1124.2745 1.0631 0.0000 35448.9076 -52882.8452 310.5813 -88331.7527 -52698.1037 310.3224 -12172.4849 7.4139 454816.3090 -22.1172 -21.9777 SMD 2953500 -22.8228 -6.59372 -23.5606 0 0 -41.4364 PRESSURE: 2953500 -10791.3 99.4926 -260.416 99.4926 -11936.4 -132.404 -247.493 -146.687 -13207.5 GPRESSURE: 2953500 1216.15 -160.8 -166.486 -82.29 379.56 10.1217 117.746 17.9913 -1113.16 PRESSAVG: 2953500 915.83 -90.1783 -9.78025 -90.1783 282.1 94.9826 -2.00985 78.0754 -1195.59 GPRESSAVG: 2953500 911.685 -92.23 -5.79704 -95.6671 286.464 98.541 -11.2775 73.9599 -1194.22 ENERGY: 2953500 6460.2524 12314.4999 4970.5583 239.6010 -113665.3502 1461.4496 1.6210 0.0000 35291.0489 -52926.3192 309.1982 -88217.3681 -52738.1150 309.9964 -11978.3649 160.8513 453701.5697 0.7808 1.3105 SMD 2953600 -22.8005 -6.78772 -23.9036 0 0 -17.676 PRESSURE: 2953600 -11234.5 -124.285 -72.0003 -124.285 -11532.6 -63.9254 -67.3908 -74.2288 -13220.8 GPRESSURE: 2953600 978.669 -158.39 -212.899 -143.668 615.865 93.8671 -136.455 93.6831 -935.495 PRESSAVG: 2953600 853.888 -136.61 -71.3918 -136.61 438.357 32.2364 -60.7213 19.2347 -1312.3 GPRESSAVG: 2953600 855.966 -136.036 -71.8703 -121.544 434.557 33.2425 -57.8472 17.769 -1306.93 ENERGY: 2953600 6373.2655 12243.9556 4946.2290 270.0881 -113256.3786 1066.3966 0.7122 0.0000 35388.1103 -52967.6212 310.0486 -88355.7315 -52773.9617 310.1848 -11995.9743 219.6797 455070.5289 -6.6849 -5.4679 SMD 2953700 -23.339 -6.50664 -24.1761 0 -0 1.18635 PRESSURE: 2953700 -11343.7 -175.111 -505.895 -175.111 -11588 310.614 -513.439 307.781 -13898.9 GPRESSURE: 2953700 940.362 -182.933 -363.055 -219.004 724.463 50.8745 -447.647 238.071 -1546.92 PRESSAVG: 2953700 736.196 -148.279 -41.0811 -148.279 416.129 81.2405 -43.4458 74.6586 -1168.1 GPRESSAVG: 2953700 734.952 -146.732 -38.0259 -153.552 420.965 78.9477 -49.6913 67.1636 -1169.06 ENERGY: 2953700 6424.2833 12360.7440 5031.4928 255.4573 -113495.4021 1258.7178 0.8959 0.0000 35199.7905 -52964.0205 308.3987 -88163.8110 -52781.9437 310.0031 -12276.8616 39.3015 455272.9422 -5.2581 -4.3809 SMD 2953800 -23.1754 -6.03174 -24.442 0 -0 19.5896 PRESSURE: 2953800 -11866.8 -596.703 -245.689 -596.703 -11719.7 448.074 -253.197 439.746 -13376.9 GPRESSURE: 2953800 565.791 -246.07 -140.132 -193.043 543.284 442.331 -129.145 324.937 -1238.19 PRESSAVG: 2953800 834.539 -140.571 -155.627 -140.571 476.607 119.112 -159.599 110.118 -1203.38 GPRESSAVG: 2953800 836.766 -133.483 -144.007 -141.915 477.775 128.606 -153.906 118.517 -1213.45 ENERGY: 2953800 6396.6372 12299.4400 5103.3937 252.0563 -113542.6717 1269.4673 1.9503 0.0000 35279.4820 -52940.2449 309.0969 -88219.7268 -52751.6597 309.5968 -12321.1762 -43.0383 455217.1066 35.9234 33.6984 SMD 2953900 -23.2359 -6.04387 -24.6708 0 -0 35.4236 PRESSURE: 2953900 -11907.3 -409.96 -447.031 -409.96 -12338.3 54.5726 -453.195 53.7778 -13579.1 GPRESSURE: 2953900 600.195 -200.302 -101.811 -42.9608 -239.778 -12.6464 -7.382 -46.1458 -1589.06 PRESSAVG: 2953900 745.352 -131.574 -67.4252 -131.574 435.736 258.967 -78.0242 254.89 -1170.62 GPRESSAVG: 2953900 750.895 -141.49 -76.5889 -129.081 425.294 253.871 -72.2377 269.898 -1165.65 ENERGY: 2953900 6444.8283 12347.8025 5104.2890 238.9072 -113134.1807 985.1727 1.5159 0.0000 34984.9106 -53026.7544 306.5160 -88011.6650 -52838.4114 309.0309 -12608.2613 -409.5480 456334.9177 3.4876 3.5136 SMD 2954000 -23.3822 -6.84397 -24.6883 0 -0 36.5643 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2954000 -11310 -438.722 -528.402 -438.722 -11483.5 219.304 -530.819 219.851 -12914.6 GPRESSURE: 2954000 829.095 -161.421 -347.569 -191.315 1080.76 158.206 -236.955 166.861 -935.347 PRESSAVG: 2954000 778.114 -168.245 -128.994 -168.245 400.324 152.32 -130.717 149.179 -1152.34 GPRESSAVG: 2954000 765.971 -162.887 -128.791 -171.118 404.899 151.979 -132.86 132.243 -1152.67 TIMING: 2954000 CPU: 68724.2, 0.0232552/step Wall: 68724.2, 0.0232552/step, 19.6764 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2954000 6392.3237 12253.7086 5043.5780 270.6254 -113710.2660 1587.6882 1.3726 0.0000 35074.8587 -53086.1108 307.3041 -88160.9696 -52901.2152 308.6015 -11902.7041 324.8363 455693.2142 8.7001 6.0672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2954000 WRITING COORDINATES TO DCD FILE AT STEP 2954000 WRITING COORDINATES TO RESTART FILE AT STEP 2954000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2954000 FINISHED WRITING RESTART VELOCITIES SMD 2954100 -23.1986 -6.77626 -24.9971 0 -0 57.9502 PRESSURE: 2954100 -11304.5 -343.226 1.58356 -343.226 -12097.1 396.914 10.1125 393.221 -13571.6 GPRESSURE: 2954100 752.286 -107.324 76.8024 -350.751 41.3564 298.643 89.07 409.542 -1650.04 PRESSAVG: 2954100 783.359 -213.01 -211.498 -213.01 367.582 123.381 -208.764 121.601 -1193.11 GPRESSAVG: 2954100 781.393 -220.418 -207.161 -214.74 362.635 123.192 -216.232 127.258 -1189.34 ENERGY: 2954100 6428.3972 12273.6405 4980.0324 268.6353 -113179.4358 1080.6224 1.2876 0.0000 35073.5363 -53073.2841 307.2925 -88146.8204 -52891.1537 308.6151 -12324.4270 -285.4655 457287.5213 -14.0552 -15.1023 SMD 2954200 -23.0387 -7.05474 -24.8207 0 -0 45.6265 PRESSURE: 2954200 -11541.7 -517.308 -105.061 -517.308 -11771.3 -174.572 -97.3471 -184.455 -13794.9 GPRESSURE: 2954200 836.556 -121.467 -131.452 -277.473 309.603 -73.9736 -220.11 -22.0049 -1688.79 PRESSAVG: 2954200 746.844 -291.211 -77.1199 -291.211 527.516 143.606 -65.6658 139.284 -1224.02 GPRESSAVG: 2954200 758.704 -284.343 -88.4794 -289.48 532.62 152.423 -66.9716 133.433 -1223.13 ENERGY: 2954200 6508.7296 12343.5647 4981.9696 238.6724 -113688.6839 1369.8781 1.7819 0.0000 35191.7005 -53052.3871 308.3278 -88244.0876 -52865.2176 308.5261 -12369.2973 -180.8758 456485.6861 16.7792 22.7302 SMD 2954300 -22.522 -6.25828 -24.5051 0 -0 23.6312 PRESSURE: 2954300 -11090.9 -30.9619 -183.24 -30.9619 -11474.6 329.227 -166.514 320.37 -13411.1 GPRESSURE: 2954300 1281.98 -40.6035 -129.234 -90.5051 652.979 274.398 -158.497 123.606 -1058.75 PRESSAVG: 2954300 810.87 -200.39 -172.694 -200.39 544.843 180.786 -162.26 170.104 -1373.67 GPRESSAVG: 2954300 807.452 -197.185 -167.484 -196.159 537.24 181.641 -155.45 166.492 -1369.05 ENERGY: 2954300 6408.8645 12305.2241 5014.0784 231.6461 -113606.9519 1332.6670 1.4761 0.0000 35309.0300 -53003.9658 309.3558 -88312.9958 -52818.7116 308.8770 -11992.1888 292.0689 455503.0838 -5.9846 -8.1191 SMD 2954400 -22.5706 -6.41951 -24.0287 0 0 -9.53753 PRESSURE: 2954400 -11518.9 -268.044 -458.154 -268.044 -11633 85.4652 -437.988 67.6279 -13791.5 GPRESSURE: 2954400 771.264 -194.895 -233.756 -113.688 586.04 38.726 -74.039 -46.3436 -1309.39 PRESSAVG: 2954400 817.856 -232.223 -151.236 -232.223 477.913 125.489 -132.146 113.39 -1265.62 GPRESSAVG: 2954400 810.387 -227.236 -139.744 -239.458 487.136 112.652 -135.728 120.302 -1266 ENERGY: 2954400 6490.2125 12320.7179 5058.7376 229.5776 -113506.6253 1262.7608 1.9327 0.0000 35210.1835 -52932.5027 308.4897 -88142.6863 -52742.1472 309.1481 -12314.4723 15.9726 456324.0358 10.0497 10.5062 SMD 2954500 -22.9953 -6.59757 -24.3032 0 -0 9.46481 PRESSURE: 2954500 -11416.1 -146.401 -352.695 -146.401 -11657.5 209.994 -352.383 203.177 -13342.1 GPRESSURE: 2954500 782.243 -93.6346 -236.887 -25.4612 615.612 64.6136 -329.951 136.27 -1187.03 PRESSAVG: 2954500 743.499 -159.521 16.5109 -159.521 523.936 24.298 23.9001 8.89657 -1190.16 GPRESSAVG: 2954500 749.565 -164.066 8.28835 -166.405 526.695 37.2337 29.3867 7.64012 -1188.72 ENERGY: 2954500 6456.6782 12369.0811 5071.1344 256.4294 -113619.8496 1370.6947 2.3152 0.0000 35270.0430 -52823.4736 309.0142 -88093.5166 -52643.5789 309.5328 -12138.5423 70.2743 456211.2903 25.7577 29.1801 SMD 2954600 -22.4515 -6.53834 -24.117 0 0 -3.54046 PRESSURE: 2954600 -10979 -542.75 -431.899 -542.75 -12015.1 123.852 -445.503 123.907 -12716.8 GPRESSURE: 2954600 895.28 -165.536 -246.142 -419.693 352.223 -33.2769 -258.268 -67.072 -682.479 PRESSAVG: 2954600 742.104 -92.5714 -8.24151 -92.5714 435.45 100.846 -14.6081 99.6919 -1212.78 GPRESSAVG: 2954600 747.291 -93.1849 -17.4694 -80.4913 433.789 94.6955 -25.267 106.818 -1223.57 ENERGY: 2954600 6580.3583 12313.1014 5092.6151 249.2223 -113656.7707 1442.9940 3.4452 0.0000 35198.7824 -52776.2519 308.3898 -87975.0343 -52596.3385 310.5212 -11903.6307 188.3413 456397.5297 -11.7411 -14.1650 SMD 2954700 -22.7021 -6.46771 -24.3468 0 -0 12.3557 PRESSURE: 2954700 -11498.5 -129.451 -275.536 -129.451 -12254.4 -4.03568 -290.15 -2.6116 -14010.6 GPRESSURE: 2954700 840.168 98.3984 -289.262 -117.52 53.7515 6.43812 -166.854 -178.124 -1747.06 PRESSAVG: 2954700 861.775 -112.82 -63.0848 -112.82 446.09 43.513 -75.5159 43.5293 -1314.52 GPRESSAVG: 2954700 860.805 -117.326 -53.2319 -119.863 454.152 44.9939 -76.4377 37.4897 -1315.04 ENERGY: 2954700 6470.6911 12307.9423 5079.1620 254.3421 -113777.9372 1572.1929 2.0054 0.0000 35219.1453 -52872.4561 308.5682 -88091.6014 -52690.1943 309.7860 -12587.8176 -284.3816 457180.6335 -2.2176 -0.0267 SMD 2954800 -23.3257 -6.49599 -24.3671 0 -0 13.691 PRESSURE: 2954800 -11439.7 -152.262 83.8927 -152.262 -12177 426.033 85.2036 426.389 -13328.1 GPRESSURE: 2954800 1073.46 -94.7509 -157.593 -149.789 439.102 129.448 -42.5661 183.409 -1284.04 PRESSAVG: 2954800 837.505 -13.1277 5.59547 -13.1277 359.628 126.371 -0.65228 126.753 -1188.74 GPRESSAVG: 2954800 834.538 -17.1485 2.65432 -7.64432 357.688 132.297 -3.22267 121.296 -1180 ENERGY: 2954800 6421.8450 12290.2399 5082.1709 246.4526 -113684.0814 1476.8606 2.1068 0.0000 35289.6989 -52874.7069 309.1864 -88164.4058 -52690.7396 309.6789 -12314.9321 76.1740 456130.9269 2.7975 4.0754 SMD 2954900 -23.1481 -6.25598 -24.2208 0 -0 3.46039 PRESSURE: 2954900 -11619.8 -346.959 -36.6542 -346.959 -12716.4 299.151 -40.1204 299.472 -12699.5 GPRESSURE: 2954900 726.434 -286.698 -71.5025 -162.743 -191.728 56.194 -39.9762 209.234 -827.51 PRESSAVG: 2954900 827.512 8.30648 -66.6945 8.30648 287.286 78.1133 -68.5679 78.4654 -1156.77 GPRESSAVG: 2954900 827.617 11.2192 -67.5744 -6.11235 284.946 74.938 -52.7089 77.4245 -1163.58 ENERGY: 2954900 6399.4457 12307.6541 5095.8794 267.3705 -113485.6625 1216.9367 2.5793 0.0000 35323.1451 -52872.6517 309.4794 -88195.7968 -52678.9537 310.1693 -12345.2316 -97.6013 455734.8398 -13.9892 -17.0056 SMD 2955000 -22.9493 -6.27549 -23.7242 0 0 -31.1148 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2955000 -11517.6 109.5 -68.3284 109.5 -12831.2 130.471 -70.6704 121.216 -13325.7 GPRESSURE: 2955000 833.834 39.6902 58.6705 53.5742 45.6042 240.294 -156.177 248.251 -1166.84 PRESSAVG: 2955000 850.677 -21.2255 -107.259 -21.2255 299.556 115.454 -109.069 107.917 -1137.65 GPRESSAVG: 2955000 842.64 -15.6323 -103.422 -12.2301 294.605 116.127 -130.681 112.991 -1133.2 TIMING: 2955000 CPU: 68747.6, 0.0233592/step Wall: 68747.6, 0.0233592/step, 19.758 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2955000 6508.4411 12206.7481 5088.8351 240.9167 -113704.2113 1399.8028 2.8093 0.0000 35345.7210 -52910.9372 309.6772 -88256.6582 -52716.7267 309.6851 -12558.1502 -95.8010 454844.2484 4.1943 1.3497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2955000 WRITING COORDINATES TO DCD FILE AT STEP 2955000 WRITING COORDINATES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART VELOCITIES SMD 2955100 -23.133 -6.32286 -24.1112 0 0 -4.29405 PRESSURE: 2955100 -11981.9 -37.1649 -272.029 -37.1649 -12336.9 -71.2571 -262.022 -77.6197 -13471.6 GPRESSURE: 2955100 622.669 -222.551 -84.1618 -51.9932 -25.6325 95.8612 44.2026 45.346 -1438.64 PRESSAVG: 2955100 841.549 -38.9369 -155.826 -38.9369 346.775 121.221 -151.336 111.128 -1141.76 GPRESSAVG: 2955100 852.067 -45.4854 -152.301 -37.9251 353.643 120.251 -128.797 113.271 -1147.71 ENERGY: 2955100 6509.2430 12325.0644 5068.1644 279.6967 -113370.0877 1063.4637 4.5258 0.0000 35150.4684 -52969.4613 307.9665 -88119.9297 -52782.6517 309.3619 -12596.7878 -280.5346 455929.6821 15.5203 19.3338 SMD 2955200 -23.544 -6.24587 -23.9077 0 0 -18.5031 PRESSURE: 2955200 -11477.7 -56.9615 -220.753 -56.9615 -11762.5 455.713 -212.144 454.713 -13184.3 GPRESSURE: 2955200 921.503 -128.116 -122.385 -71.5051 391.615 305.562 -262.646 331.228 -1282.15 PRESSAVG: 2955200 848.499 -61.9651 61.4639 -61.9651 360.379 7.50413 71.6789 8.23135 -1210.38 GPRESSAVG: 2955200 844.982 -47.0788 56.6967 -61.8418 348.075 3.5394 70.2344 8.61632 -1208.42 ENERGY: 2955200 6537.5919 12207.1734 5052.4855 236.5963 -113445.8351 1136.8950 2.4564 0.0000 35200.7127 -53071.9239 308.4068 -88272.6365 -52884.2833 309.0602 -12141.4917 10.3209 455378.2143 -0.4991 -5.1217 SMD 2955300 -23.3919 -6.26661 -24.1106 0 0 -4.47684 PRESSURE: 2955300 -11278.2 183.164 57.2083 183.164 -11386.5 118.365 72.453 118.418 -12617.3 GPRESSURE: 2955300 887.731 21.5581 96.5687 116.082 664.646 -166.518 -34.2373 -57.7384 -851.557 PRESSAVG: 2955300 829.248 -93.0908 -38.0394 -93.0908 382.141 43.7794 -26.6414 44.0556 -1211.78 GPRESSAVG: 2955300 827.421 -95.444 -42.1345 -102.771 380.921 30.2094 -32.7084 46.8288 -1215.94 ENERGY: 2955300 6464.8413 12315.6876 5077.0690 260.8693 -113739.9434 1347.3778 3.1135 0.0000 35156.4080 -53114.5769 308.0186 -88270.9849 -52929.0084 308.7270 -11760.6662 233.6064 455519.7878 -0.1314 -2.5343 SMD 2955400 -23.2432 -6.56548 -23.9294 0 0 -17.1361 PRESSURE: 2955400 -11390.4 281.028 -333.039 281.028 -11662.6 41.8459 -317.523 34.2698 -13176 GPRESSURE: 2955400 534.025 -34.7376 -101.431 126.987 309.252 -91.6185 -90.0796 -227.172 -1484.91 PRESSAVG: 2955400 761.708 84.3077 5.32311 84.3077 488.797 49.7659 19.7812 47.6343 -1257.48 GPRESSAVG: 2955400 762.094 81.997 3.58782 89.3527 496.509 58.0472 31.6796 54.7124 -1246.83 ENERGY: 2955400 6496.9604 12285.8896 4965.1362 232.1690 -113439.1639 1235.4867 2.9433 0.0000 34984.1763 -53236.4023 306.5096 -88220.5786 -53056.9943 308.1461 -12076.3596 -213.8791 455843.4008 -2.3263 3.9247 SMD 2955500 -22.7106 -6.41321 -23.9761 0 0 -13.9593 PRESSURE: 2955500 -11511 183.177 -160.009 183.177 -12029.8 145.105 -147.601 138.619 -13387.8 GPRESSURE: 2955500 627.538 -228.982 -37.7613 -178.413 270.362 94.3097 -65.2654 36.1701 -1461.07 PRESSAVG: 2955500 820.532 4.10934 21.0859 4.10934 505.65 141.394 36.42 136.838 -1296.07 GPRESSAVG: 2955500 823.949 -2.65494 23.6399 13.3908 507.955 153.049 29.9389 129.339 -1294.28 ENERGY: 2955500 6431.6104 12144.9905 5047.3174 253.8393 -113323.3231 979.4865 2.3639 0.0000 35210.3019 -53253.4132 308.4908 -88463.7151 -53066.9327 309.4297 -12309.5189 -187.7239 456668.9681 10.0362 12.5413 SMD 2955600 -22.9217 -6.1495 -23.6868 0 0 -34.1287 PRESSURE: 2955600 -11675.3 314.849 -326.204 314.849 -11700.8 118.552 -330.413 100.134 -13681.5 GPRESSURE: 2955600 879.752 -44.0699 -157.666 -11.1278 879.081 -26.8085 -208.395 105.312 -1113.74 PRESSAVG: 2955600 876.924 0.551252 58.3319 0.551252 513.426 131.192 63.7615 117.487 -1347.87 GPRESSAVG: 2955600 881.663 -8.35472 69.063 -9.55176 512.825 117.795 60.5059 110.25 -1344.57 ENERGY: 2955600 6439.1969 12296.6472 5012.7456 250.7071 -114019.0208 1573.5805 2.2820 0.0000 35176.3313 -53267.5301 308.1931 -88443.8614 -53082.7023 308.2777 -12352.5394 215.0305 454553.5343 14.1600 16.6383 SMD 2955700 -23.5024 -6.42348 -23.4066 0 0 -53.6633 PRESSURE: 2955700 -11624.8 256.77 -173.863 256.77 -11850.3 -50.6603 -172.201 -60.0739 -13302.2 GPRESSURE: 2955700 738.352 -18.5813 -112.845 150.472 552.901 -38.9709 -199.847 -17.8659 -1306.5 PRESSAVG: 2955700 926.717 -0.320428 12.0849 -0.320428 429.487 6.01406 8.14129 -7.74171 -1407.69 GPRESSAVG: 2955700 922.452 4.86806 2.94704 1.42618 428.312 12.5331 6.34015 -3.30785 -1418.69 ENERGY: 2955700 6441.4958 12280.4900 4996.0514 241.2438 -113519.8179 1255.8067 1.6169 0.0000 34991.8353 -53311.2781 306.5767 -88303.1133 -53125.5515 308.2263 -12259.0948 -5.0811 455803.5034 -17.1637 -22.6407 SMD 2955800 -23.6296 -6.16902 -23.3832 0 0 -55.3612 PRESSURE: 2955800 -11417.5 -229.965 256.668 -229.965 -11744.5 56.794 258.85 53.6771 -13823.6 GPRESSURE: 2955800 880.74 -248.894 148.062 -45.5793 599.936 -86.377 57.5417 170.935 -1243.66 PRESSAVG: 2955800 880.604 -16.0974 49.7016 -16.0974 403.447 211.215 52.3699 207.295 -1313.72 GPRESSAVG: 2955800 874.797 -10.676 51.2784 -1.85914 399.777 216.456 51.9839 204.731 -1302.74 ENERGY: 2955800 6450.8577 12255.1957 5032.8452 238.0478 -113528.7657 1246.9645 1.3424 0.0000 34884.6438 -53418.8684 305.6376 -88303.5123 -53231.7634 307.6124 -12328.5414 79.0042 455923.4819 -9.8882 -9.3882 SMD 2955900 -23.0507 -6.13664 -23.7 0 0 -33.4161 PRESSURE: 2955900 -11810.4 151.922 -277.98 151.922 -11779.8 264.047 -270.042 258.031 -13941.4 GPRESSURE: 2955900 722.374 87.077 -94.577 23.6288 565.958 177.46 -168.801 221.607 -1250.46 PRESSAVG: 2955900 929.259 12.1046 -87.7955 12.1046 398.274 97.8544 -86.2403 93.9174 -1244.11 GPRESSAVG: 2955900 931.744 12.9576 -86.9934 9.37549 399.729 94.8491 -87.43 96.118 -1248.16 ENERGY: 2955900 6491.6982 12222.8058 4991.7419 254.4406 -113730.4745 1247.8983 1.4809 0.0000 35141.1744 -53379.2344 307.8851 -88520.4089 -53195.7153 307.4804 -12510.5512 12.6240 455469.2948 27.8060 27.7712 SMD 2956000 -22.843 -6.93659 -23.8389 0 0 -23.8414 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2956000 -11187.4 402.033 -435.316 402.033 -11466.6 275.345 -423.644 265.5 -13721.2 GPRESSURE: 2956000 1180.9 289.958 -399.564 442.523 731.816 359.711 -462.07 292.406 -1271.05 PRESSAVG: 2956000 792.376 -21.085 12.8528 -21.085 571.349 188.017 24.5035 180.593 -1393.31 GPRESSAVG: 2956000 794.934 -19.1213 9.74047 -24.4571 571.117 179.274 23.0595 170.565 -1400.04 TIMING: 2956000 CPU: 68770.8, 0.0232326/step Wall: 68770.8, 0.0232326/step, 19.6445 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2956000 6379.1530 12376.1682 4990.0241 242.2800 -113881.7911 1438.4827 0.8908 0.0000 35060.2891 -53394.5032 307.1764 -88454.7923 -53204.9802 308.0751 -12125.0726 213.8886 454721.0959 -9.8624 -11.3285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2956000 WRITING COORDINATES TO DCD FILE AT STEP 2956000 WRITING COORDINATES TO RESTART FILE AT STEP 2956000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2956000 FINISHED WRITING RESTART VELOCITIES SMD 2956100 -23.3564 -6.71758 -24.0166 0 0 -11.5627 PRESSURE: 2956100 -11374.4 -37.8245 1.61964 -37.8245 -11986.2 -21.562 10.2437 -34.5948 -13513.3 GPRESSURE: 2956100 859.518 -92.7075 -12.4137 -111.419 288.163 152.691 -144.303 215.054 -1323.2 PRESSAVG: 2956100 899.523 76.2691 -109.097 76.2691 484.025 213.552 -99.3233 203.589 -1396.6 GPRESSAVG: 2956100 901.672 69.8911 -110.202 62.2504 476.05 221.566 -93.9193 207.556 -1399.21 ENERGY: 2956100 6481.9801 12252.8382 5036.1042 219.2450 -113966.5044 1427.9381 0.8155 0.0000 35127.7005 -53419.8826 307.7671 -88547.5831 -53240.6696 308.0775 -12291.3322 -58.5067 455666.6199 -4.3512 -7.1633 SMD 2956200 -23.118 -6.43976 -24.1135 0 0 -4.90037 PRESSURE: 2956200 -11460.1 -163.099 -236.517 -163.099 -11871.6 45.5004 -229.095 41.5476 -14033.7 GPRESSURE: 2956200 307.393 -45.8785 -68.9969 -44.7297 283.76 234.808 -313.976 108.73 -1797.45 PRESSAVG: 2956200 813.34 28.59 -75.3283 28.59 476.606 -7.97703 -68.0758 -17.5612 -1305.04 GPRESSAVG: 2956200 815.013 26.1672 -73.8448 34.7219 483.27 -6.47888 -68.359 -11.4521 -1301.76 ENERGY: 2956200 6465.3044 12266.2718 5085.1662 251.8698 -113499.8439 1227.3861 0.3246 0.0000 34851.9128 -53351.6083 305.3508 -88203.5211 -53168.9832 308.6237 -12455.1228 -402.0977 456956.2780 -5.0309 -1.1599 LDB: ============= START OF LOAD BALANCING ============== 68819.9 LDB: ============== END OF LOAD BALANCING =============== 68819.9 SMD 2956300 -23.1727 -6.68372 -24.101 0 0 -5.83801 PRESSURE: 2956300 -11205.8 221.547 -542.758 221.547 -11739.7 -28.6038 -544.814 -38.7997 -13522.3 GPRESSURE: 2956300 750.684 155.546 -206.27 117.54 447.237 65.524 -150.01 -215.828 -1261.67 PRESSAVG: 2956300 821.103 -101.37 -120.748 -101.37 474.421 86.7504 -123.394 76.5836 -1240.01 GPRESSAVG: 2956300 816.594 -84.7954 -118.124 -97.1895 472.98 84.6963 -125.374 64.8654 -1231.73 ENERGY: 2956300 6444.7488 12273.2662 5029.8929 269.8613 -113634.9303 1139.0261 0.7141 0.0000 35183.8666 -53293.5541 308.2592 -88477.4208 -53103.9990 308.1350 -12155.9393 -21.2509 455806.1307 18.5048 19.2803 LDB: ============= START OF LOAD BALANCING ============== 68822.2 LDB: TIME 68822.2 LOAD: AVG 1.54881 MAX 1.59973 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26492 LDB: TIME 68822.2 LOAD: AVG 1.54881 MAX 1.59973 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26492 LDB: ============== END OF LOAD BALANCING =============== 68822.2 SMD 2956400 -23.3556 -6.64369 -24.2277 0 -0 2.90075 PRESSURE: 2956400 -11529.6 74.8057 -443.621 74.8057 -12198.7 -28.1089 -446.293 -36.0192 -13563 GPRESSURE: 2956400 837.754 -38.6656 -42.9972 130.201 162.362 1.36284 -314.011 -91.213 -1437.73 PRESSAVG: 2956400 813.745 35.9218 -68.2072 35.9218 301.611 -42.9031 -71.1946 -50.5801 -1298.41 GPRESSAVG: 2956400 813.923 24.2248 -63.531 41.3026 310.977 -48.4288 -63.1328 -50.3454 -1304.27 ENERGY: 2956400 6413.4019 12118.3450 5006.0256 276.1836 -113518.0338 1200.8708 1.4029 0.0000 35036.4305 -53465.3735 306.9674 -88501.8041 -53272.6681 307.9787 -12430.4260 -145.8698 456075.4708 -61.0186 -59.7888 SMD 2956500 -23.4138 -6.82468 -24.215 0 -0 1.94519 PRESSURE: 2956500 -11700.5 -316.489 -588.235 -316.489 -11541.9 -73.7731 -595.289 -83.1353 -13680.6 GPRESSURE: 2956500 594.816 -241.643 -422.875 -88.6418 707.213 -36.4701 -477.036 -42.2229 -1314.92 PRESSAVG: 2956500 848.95 -53.0261 -98.2656 -53.0261 419.569 40.1896 -101.079 33.1571 -1222.79 GPRESSAVG: 2956500 851.671 -50.2874 -107.264 -64.8484 417.895 46.3595 -103.406 31.037 -1225.65 ENERGY: 2956500 6416.8849 12210.2451 4990.9083 224.4288 -113573.5980 1188.8250 1.4907 0.0000 35144.0822 -53396.7329 307.9106 -88540.8152 -53212.2633 308.3862 -12307.6594 -4.2974 455642.7223 15.2437 14.6404 SMD 2956600 -23.3134 -6.55831 -23.8356 0 0 -24.4838 PRESSURE: 2956600 -11853.8 32.34 -80.5614 32.34 -11995 -92.266 -77.473 -104.26 -14211.6 GPRESSURE: 2956600 721.316 92.4853 -22.7571 39.7178 672.498 76.7598 -58.689 -125.695 -1742.78 PRESSAVG: 2956600 718.753 -5.36509 -103.852 -5.36509 537.097 -69.6439 -103.846 -79.8323 -1374.83 GPRESSAVG: 2956600 720.651 -8.85641 -100.98 0.358845 536.892 -72.5569 -112.874 -66.3441 -1376.91 ENERGY: 2956600 6376.2120 12201.2144 5069.9684 230.5021 -113680.7191 1229.8094 1.0571 0.0000 35191.1448 -53380.8108 308.3229 -88571.9557 -53191.0094 308.3966 -12686.7976 -116.3223 454740.6758 -39.6605 -39.7898 SMD 2956700 -23.1935 -6.28171 -23.6229 0 0 -39.3286 PRESSURE: 2956700 -11709.9 104.53 -242.687 104.53 -11759.5 167.239 -251.201 150.358 -13892.4 GPRESSURE: 2956700 681.93 -49.2299 -147.37 -108.352 873.523 159.227 -92.211 2.85112 -1524.57 PRESSAVG: 2956700 819.352 -39.8562 -73.8779 -39.8562 556.651 -45.7194 -74.5425 -62.2447 -1363.84 GPRESSAVG: 2956700 806.433 -40.8936 -75.2195 -38.8282 561.378 -50.0348 -72.1934 -56.3673 -1359.76 ENERGY: 2956700 6331.3873 12307.3523 5035.2831 248.0715 -113632.8648 1156.5441 1.8215 0.0000 35114.3484 -53438.0567 307.6501 -88552.4051 -53250.4306 308.2633 -12453.9334 10.2937 455202.0159 4.0529 2.6830 SMD 2956800 -23.6946 -5.79533 -23.439 0 0 -52.1801 PRESSURE: 2956800 -11850.8 134.269 215.738 134.269 -11992 -444.48 206.366 -460.092 -13863.6 GPRESSURE: 2956800 671.894 -50.7096 166.071 -176.707 476.308 -140.828 32.3372 -172.773 -1519.21 PRESSAVG: 2956800 795.842 -40.8276 -37.9607 -40.8276 510.961 -100.228 -47.3559 -116.679 -1374.23 GPRESSAVG: 2956800 794.487 -41.9693 -33.3891 -51.6816 499.421 -92.5085 -47.0566 -124.732 -1375.36 ENERGY: 2956800 6450.9344 12319.0795 5029.3823 246.1028 -113648.7141 1140.4687 1.9149 0.0000 35086.2534 -53374.5780 307.4039 -88460.8314 -53192.4192 308.2542 -12568.8133 -123.6704 456399.4656 -22.4748 -27.1512 SMD 2956900 -23.8887 -5.36428 -23.8231 0 0 -25.5619 PRESSURE: 2956900 -11949.5 86.4591 84.8195 86.4591 -11705.3 -213.4 79.2361 -232.144 -13984.3 GPRESSURE: 2956900 373.087 -150.333 -15.5513 5.7129 503.122 -131.258 -9.95772 -140.331 -1602.25 PRESSAVG: 2956900 828.881 -102.447 47.1694 -102.447 589.61 -199.744 38.3291 -217.416 -1323.28 GPRESSAVG: 2956900 832.095 -103.029 50.304 -94.1389 584.709 -202.608 39.2824 -216.1 -1330.46 ENERGY: 2956900 6395.5987 12192.7394 5031.4656 249.1609 -113685.4375 1299.7813 2.3070 0.0000 35180.1960 -53334.1886 308.2270 -88514.3845 -53148.8871 308.8709 -12546.3630 -242.0153 455361.3395 31.7384 28.7815 SMD 2957000 -23.8473 -5.03731 -23.3901 0 0 -55.7167 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2957000 -10969.2 -6.02205 58.5526 -6.02205 -12009.3 -124.674 63.272 -134.939 -13315.7 GPRESSURE: 2957000 644.474 -146.282 47.6272 -73.4227 304.987 25.2193 235.635 -174.077 -1179.7 PRESSAVG: 2957000 830.114 -78.9592 41.8478 -78.9592 512.395 -31.5857 39.9901 -48.7392 -1364.88 GPRESSAVG: 2957000 823.644 -80.5614 30.9245 -85.0025 519.653 -31.4948 36.7191 -41.3545 -1357.33 TIMING: 2957000 CPU: 68794, 0.0232101/step Wall: 68794, 0.0232101/step, 19.619 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2957000 6386.3840 12208.1899 5030.7483 255.7532 -113213.2620 1016.8351 1.4422 0.0000 34984.2799 -53329.6294 306.5105 -88313.9094 -53143.3056 308.4251 -12098.0589 -76.7481 456071.5416 -7.4566 -4.6783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2957000 WRITING COORDINATES TO DCD FILE AT STEP 2957000 WRITING COORDINATES TO RESTART FILE AT STEP 2957000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2957000 FINISHED WRITING RESTART VELOCITIES SMD 2957100 -23.2812 -4.56146 -23.5037 0 0 -47.8896 PRESSURE: 2957100 -11194 -249.48 11.3278 -249.48 -12336 -185.67 11.63 -187.271 -13221.6 GPRESSURE: 2957100 832.843 -359.284 141.8 -132.448 221.411 -10.4315 45.2275 -32.6741 -1069.4 PRESSAVG: 2957100 786.543 -47.799 -32.3664 -47.799 395.519 -18.1731 -29.3922 -28.4479 -1188.31 GPRESSAVG: 2957100 797.386 -41.7707 -22.1918 -51.7204 401.482 -28.855 -40.5009 -26.1505 -1185.33 ENERGY: 2957100 6356.9732 12312.9906 5042.7774 245.3792 -113666.5430 1121.2824 1.0626 0.0000 35106.7261 -53479.3514 307.5833 -88586.0776 -53298.7399 308.1230 -12250.5497 -5.0499 455171.2743 -2.0817 4.5130 SMD 2957200 -23.4671 -4.11815 -23.3698 0 0 -57.2623 PRESSURE: 2957200 -10983.4 -431.875 -399.821 -431.875 -12033.5 -115.547 -414.95 -124.243 -12947.6 GPRESSURE: 2957200 1295.82 -100.082 -368.481 -375.2 542.337 -20.107 -183.901 49.077 -805.9 PRESSAVG: 2957200 868.171 -169.101 -95.5051 -169.101 346.883 -33.2991 -101.842 -38.9838 -1185.95 GPRESSAVG: 2957200 869.164 -175.318 -103.342 -159.056 342.099 -27.4306 -90.7968 -38.2676 -1184.95 ENERGY: 2957200 6349.0193 12308.9871 5017.7208 242.8937 -113863.3122 1336.4856 2.9623 0.0000 35125.1077 -53480.1357 307.7443 -88605.2434 -53289.3803 308.5139 -11988.1606 344.0851 454274.9489 9.7001 8.7723 SMD 2957300 -23.8719 -4.12769 -22.8863 0 0 -90.9266 PRESSURE: 2957300 -11545.8 -35.7903 193.714 -35.7903 -11558 164.068 183.797 149.731 -12775.7 GPRESSURE: 2957300 798.875 108.981 174.182 65.7505 579.594 68.7252 194.596 68.4086 -950.221 PRESSAVG: 2957300 737.005 -52.8772 -16.0493 -52.8772 305.788 -11.3927 -28.2085 -22.4192 -1110.11 GPRESSAVG: 2957300 731.761 -51.0926 -24.1129 -44.6522 299.77 -12.1356 -24.8476 -30.4071 -1113.28 ENERGY: 2957300 6424.4119 12163.7943 5074.5580 260.0847 -113678.6171 1311.7936 3.2862 0.0000 35067.9364 -53372.7520 307.2434 -88440.6884 -53185.6311 307.8935 -11959.8370 142.7490 454801.7908 -22.4397 -27.2482 SMD 2957400 -23.9815 -4.3216 -22.7207 0 0 -102.503 PRESSURE: 2957400 -11087 -196.925 121.997 -196.925 -11976.6 -108.252 114.998 -125.423 -13518.5 GPRESSURE: 2957400 1130.3 -335.623 266.171 -303.556 324.82 -41.1156 366.655 -26.048 -1279.91 PRESSAVG: 2957400 749.213 -179.601 27.7253 -179.601 426.199 -80.4617 23.2565 -95.7301 -1153.92 GPRESSAVG: 2957400 755.524 -176.994 34.2286 -183.995 431.468 -79.1953 22.9084 -93.6394 -1156.86 ENERGY: 2957400 6435.4295 12211.0045 5019.8854 259.8413 -113679.1053 1227.3997 4.0436 0.0000 35110.1771 -53411.3242 307.6135 -88521.5013 -53229.9712 307.6691 -12194.0401 58.4045 455191.5424 7.1653 10.0425 SMD 2957500 -24.1775 -4.76943 -23.1639 0 0 -71.7789 PRESSURE: 2957500 -11405.9 -539.882 -143.202 -539.882 -12103 48.5015 -145.394 38.7396 -14214.9 GPRESSURE: 2957500 932.634 -312.087 -203.974 -302.507 31.8823 19.4779 -120.675 102.618 -1780.12 PRESSAVG: 2957500 807.474 -115.414 3.09857 -115.414 391.024 -93.3867 -0.865386 -107.372 -1099.09 GPRESSAVG: 2957500 806.869 -119.92 6.62145 -115.228 385.536 -91.2913 -6.69701 -117.13 -1095.01 ENERGY: 2957500 6443.1539 12143.3735 5046.4549 249.8783 -113444.3268 1188.9251 2.7348 0.0000 34924.6652 -53445.1411 305.9882 -88369.8063 -53262.8574 307.2470 -12574.5795 -271.8679 455367.5177 33.1375 32.4648 SMD 2957600 -24.2578 -5.1462 -23.585 0 0 -42.5903 PRESSURE: 2957600 -11137.2 -91.9274 33.4961 -91.9274 -11270.9 -187.487 23.819 -196.723 -12725 GPRESSURE: 2957600 1151.97 -87.1927 202.18 -59.6302 735.703 -167.903 -85.3669 -316.834 -646.663 PRESSAVG: 2957600 874.584 -231.878 -60.098 -231.878 328.428 21.0497 -62.4295 11.1049 -1210.66 GPRESSAVG: 2957600 870.187 -220.18 -61.2914 -245.615 327.321 26.5165 -66.3787 15.606 -1212.17 ENERGY: 2957600 6358.8066 12160.1150 5031.9417 255.0925 -113764.6578 1434.9260 1.7852 0.0000 35147.4306 -53374.5603 307.9399 -88521.9909 -53188.0052 307.1445 -11711.0374 413.6705 453464.6030 -2.5496 -4.8878 SMD 2957700 -23.8979 -5.64316 -23.4111 0 0 -54.7411 PRESSURE: 2957700 -10938.5 -362.956 43.6049 -362.956 -11527.1 -34.7226 39.511 -45.689 -13421.6 GPRESSURE: 2957700 870.672 -182.339 188.847 -213.001 395.292 -126.115 90.5797 -12.7333 -1282.83 PRESSAVG: 2957700 794.444 -206.439 60.035 -206.439 451.942 5.89348 53.4312 -3.33345 -1264.92 GPRESSAVG: 2957700 800.296 -208.311 55.9576 -197.185 450.537 -4.01824 66.6252 1.37883 -1273.79 ENERGY: 2957700 6405.2069 12123.7966 5039.1047 251.3642 -113657.8397 1333.9709 1.9093 0.0000 35078.3536 -53424.1335 307.3347 -88502.4870 -53241.5238 308.1445 -11962.3929 -5.6219 455239.1927 -6.1792 -7.6525 SMD 2957800 -23.7073 -5.75363 -23.4753 0 0 -50.3512 PRESSURE: 2957800 -11382.6 -656.396 34.8181 -656.396 -11739.8 -447.481 31.6812 -464.544 -13735.7 GPRESSURE: 2957800 463.588 -293.208 27.5615 -438.874 447.967 -260.624 151.735 -290.698 -1460.09 PRESSAVG: 2957800 803.522 -258.276 24.9119 -258.276 433.141 -10.3462 22.2549 -24.388 -1199.61 GPRESSAVG: 2957800 795.298 -258.792 30.465 -250.305 447.15 -17.5544 11.2994 -18.1478 -1187.24 ENERGY: 2957800 6433.6536 12179.5716 4962.8207 238.6084 -113498.4460 1161.3370 2.8282 0.0000 35116.9047 -53402.7217 307.6725 -88519.6264 -53211.3075 307.9243 -12286.0229 -182.8444 455527.4802 12.3512 18.4020 SMD 2957900 -23.4144 -5.84623 -23.3051 0 0 -62.2455 PRESSURE: 2957900 -11256.8 -204.782 -431.079 -204.782 -12116.9 -265.313 -425.312 -278.526 -13197 GPRESSURE: 2957900 1060.21 -254.049 -434.248 -134.789 470.236 -290.727 -163.719 -191.621 -1094.46 PRESSAVG: 2957900 694.634 -244.908 43.2227 -244.908 563.847 -17.6505 43.6047 -31.8338 -1253.13 GPRESSAVG: 2957900 710.654 -255.435 37.9598 -248.543 556.894 -8.30763 53.5598 -48.1416 -1256.57 ENERGY: 2957900 6341.5149 12305.0422 4960.4279 237.4411 -113628.6160 1249.7397 3.6810 0.0000 35177.9492 -53352.8201 308.2073 -88530.7692 -53165.2972 307.4961 -12190.2180 145.3283 455866.9815 1.7831 3.6602 SMD 2958000 -22.8927 -5.95022 -23.3657 0 0 -58.1076 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2958000 -11512.5 -436.437 69.3295 -436.437 -11914.5 -118.396 83.0083 -130.076 -13459.8 GPRESSURE: 2958000 844.524 -481.422 33.6113 -121.568 459.556 -155.647 474.38 20.4785 -1089.8 PRESSAVG: 2958000 805.393 -161.711 27.2325 -161.711 504.469 -44.1386 35.6948 -56.6942 -1275.41 GPRESSAVG: 2958000 792.021 -159.525 24.7247 -159.233 507.351 -40.75 25.3966 -60.9811 -1273.41 TIMING: 2958000 CPU: 68817.4, 0.0233296/step Wall: 68817.4, 0.0233296/step, 19.7135 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2958000 6402.9063 12286.6642 5039.8153 258.2058 -113516.2963 1245.0503 2.0062 0.0000 34964.2455 -53317.4026 306.3350 -88281.6481 -53137.4581 308.2683 -12295.5950 71.4261 455707.0281 11.4835 8.6543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2958000 WRITING COORDINATES TO DCD FILE AT STEP 2958000 WRITING COORDINATES TO RESTART FILE AT STEP 2958000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2958000 FINISHED WRITING RESTART VELOCITIES SMD 2958100 -23.2624 -5.51745 -23.2922 0 0 -63.2824 PRESSURE: 2958100 -11630.6 -562.488 -247.905 -562.488 -11760.3 -239.887 -250.877 -249.818 -13093.2 GPRESSURE: 2958100 706.969 -297.269 -131.088 -325.883 524.458 -4.56574 -67.6112 -153.878 -1001.1 PRESSAVG: 2958100 730.845 -172.242 130.895 -172.242 396.312 84.1734 138.5 74.2737 -1137 GPRESSAVG: 2958100 734.133 -162.928 143.006 -177.939 393.722 80.3439 141.033 87.4985 -1143.01 ENERGY: 2958100 6388.7807 12346.0929 4977.2326 268.8058 -113694.3096 1331.5684 1.6626 0.0000 35137.0982 -53243.0685 307.8494 -88380.1667 -53054.4639 308.2934 -12161.3825 76.7761 455367.0080 -3.2795 -5.0510 SMD 2958200 -23.5291 -5.43655 -23.4481 0 0 -52.5192 PRESSURE: 2958200 -11846 -171.362 -115.049 -171.362 -12192.8 302.983 -120.34 293.408 -13296.4 GPRESSURE: 2958200 532.452 -117.923 43.9249 -273.773 364.301 278.284 -51.2944 401.022 -1320.61 PRESSAVG: 2958200 738.432 -249.077 8.70374 -249.077 425.039 66.6552 3.48231 56.113 -1085.55 GPRESSAVG: 2958200 739.483 -247.792 1.57856 -248.83 422.382 66.0159 1.78981 53.599 -1082.58 ENERGY: 2958200 6401.5103 12285.1241 5055.2696 246.5987 -113402.7722 960.8842 2.2765 0.0000 35236.3847 -53214.7240 308.7193 -88451.1087 -53028.6637 308.2436 -12445.0685 -141.2849 455717.4777 25.9745 26.4267 SMD 2958300 -22.9902 -6.04302 -23.3261 0 0 -61.0668 PRESSURE: 2958300 -11673 -151.963 -53.6833 -151.963 -12437 -36.9313 -56.8731 -38.2274 -13052.4 GPRESSURE: 2958300 674.11 -333.822 160.362 -2.57022 143.441 95.2978 -108.489 89.7223 -1075.03 PRESSAVG: 2958300 684.993 -116.817 43.252 -116.817 337.432 136.116 38.2562 130.082 -1017.09 GPRESSAVG: 2958300 684.706 -126.112 37.8404 -104.77 341.248 137.527 34.8725 125.536 -1024.6 ENERGY: 2958300 6470.1164 12327.2841 5002.7552 263.9452 -113554.7816 1172.4509 2.3494 0.0000 35186.5561 -53129.3242 308.2827 -88315.8804 -52943.2178 308.5835 -12387.4790 -85.8259 455624.2844 1.7781 0.4523 SMD 2958400 -22.3806 -5.86611 -23.0749 0 0 -78.5849 PRESSURE: 2958400 -11637.6 -170.258 209.493 -170.258 -11362.8 -288.426 216.136 -293.901 -13099.2 GPRESSURE: 2958400 677.589 -59.7783 196.722 -50.4049 921.198 15.2577 151.415 -79.655 -1270.54 PRESSAVG: 2958400 840.476 -159.213 44.7281 -159.213 488.258 99.6808 43.4703 100.059 -1187.65 GPRESSAVG: 2958400 830.726 -162.21 40.4563 -169.993 483.097 108.518 53.4882 95.9809 -1179.89 ENERGY: 2958400 6374.6606 12374.4057 5051.8922 249.8403 -113579.7074 1141.1247 1.2903 0.0000 35240.3017 -53146.1918 308.7536 -88386.4935 -52958.1745 309.6840 -12033.2225 109.4145 455327.4844 47.0296 44.6443 SMD 2958500 -22.1376 -6.24124 -23.8428 0 0 -25.3025 PRESSURE: 2958500 -12015.7 -6.34775 254.711 -6.34775 -11736.7 -312.647 258.805 -315.993 -13477.3 GPRESSURE: 2958500 545.605 176.808 104.359 87.3614 508.126 -309.117 -91.6953 -274.944 -1580.68 PRESSAVG: 2958500 676.085 -124.711 143.191 -124.711 534.199 16.4196 150.359 10.1568 -1284.16 GPRESSAVG: 2958500 685.786 -126.178 143.478 -127.215 533.425 15.952 150.162 11.6579 -1284.12 ENERGY: 2958500 6390.9463 12391.6145 4984.3229 242.7698 -113665.2773 1203.4595 0.7207 0.0000 35305.4835 -53145.9601 309.3247 -88451.4436 -52960.7181 308.3169 -12409.9237 -175.6505 455336.0764 -24.6267 -21.6367 SMD 2958600 -22.5562 -6.47756 -23.4946 0 0 -49.5693 PRESSURE: 2958600 -11485.7 26.5107 278.499 26.5107 -11824.2 133.737 282.319 121.499 -13320.7 GPRESSURE: 2958600 660.359 63.3615 20.1557 56.6418 312.458 -46.9709 200.292 -62.0395 -1322.65 PRESSAVG: 2958600 758.604 -121.687 79.5725 -121.687 549.799 -15.1214 82.7166 -22.5121 -1304.87 GPRESSAVG: 2958600 747.691 -113.986 89.7719 -122.174 552.241 -23.3697 85.2364 -25.1654 -1299.12 ENERGY: 2958600 6381.0018 12284.5076 5042.9302 255.1284 -113662.3083 1281.4459 0.9564 0.0000 35237.8459 -53178.4921 308.7321 -88416.3379 -52997.4364 309.9616 -12210.2115 -116.6110 455808.0109 1.1774 0.2697 SMD 2958700 -22.47 -5.84286 -23.5374 0 0 -46.6595 PRESSURE: 2958700 -11862.6 -26.3807 192.511 -26.3807 -12127 -301.244 192.479 -307.221 -13989.9 GPRESSURE: 2958700 341.224 30.4266 121.961 197.854 47.6105 34.3365 74.6971 -152.075 -1693.05 PRESSAVG: 2958700 684.096 -79.5313 6.66103 -79.5313 537.593 -13.9841 8.96994 -22.1355 -1238.91 GPRESSAVG: 2958700 693.888 -74.3305 10.3557 -74.3949 538.67 -22.1458 -4.85834 -9.92455 -1238.21 ENERGY: 2958700 6481.5980 12234.9153 5061.3137 261.6338 -113575.1005 1152.8625 0.7015 0.0000 35132.9804 -53249.0953 307.8133 -88382.0757 -53064.6579 309.4163 -12659.8427 -434.7394 456091.2653 -5.7388 -1.8848 SMD 2958800 -22.2598 -5.71475 -23.7167 0 0 -34.2733 PRESSURE: 2958800 -11547.3 130.233 -7.55466 130.233 -11544 366.507 -13.0741 369.64 -13906.9 GPRESSURE: 2958800 840.711 260.053 10.078 225.666 617.815 366.252 74.5359 320.476 -1265.46 PRESSAVG: 2958800 621.059 -64.5461 116.544 -64.5461 484.27 51.7874 115.147 51.3312 -1166.55 GPRESSAVG: 2958800 626.102 -71.086 107.384 -67.9841 482.07 61.9164 123.839 49.196 -1165.81 ENERGY: 2958800 6360.1106 12270.7558 5098.4943 259.7017 -113821.8438 1450.5046 1.1489 0.0000 35061.0955 -53320.0324 307.1835 -88381.1278 -53129.6456 309.1747 -12332.7395 64.3548 455241.9486 -20.4078 -19.2116 SMD 2958900 -22.6266 -6.21033 -23.6621 0 0 -38.1351 PRESSURE: 2958900 -11681.5 67.6557 149.425 67.6557 -12219.9 193.998 139.475 195.158 -13779.1 GPRESSURE: 2958900 379.698 194.386 26.8732 112.725 -7.83878 105.675 155.425 200.053 -1648.96 PRESSAVG: 2958900 719.519 -25.2429 99.8279 -25.2429 555.669 88.7702 90.8272 88.9788 -1250.48 GPRESSAVG: 2958900 704.468 -28.1106 106.353 -27.5394 558.864 79.9401 85.7739 91.4799 -1250.76 ENERGY: 2958900 6295.8270 12305.5991 5043.0727 238.2092 -113368.3619 1064.4986 1.2708 0.0000 35080.8971 -53338.9875 307.3570 -88419.8845 -53153.7288 307.7457 -12560.1423 -425.7015 456275.8142 8.2363 4.1918 SMD 2959000 -22.9594 -5.98194 -23.944 0 0 -18.619 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2959000 -11775.3 1.4732 61.2639 1.4732 -11710.5 294.942 54.6751 288.108 -13484.2 GPRESSURE: 2959000 459.242 28.5722 151.697 2.23705 611.46 247.741 126.813 120.866 -1498.54 PRESSAVG: 2959000 767.107 4.99799 75.5105 4.99799 476.344 64.8936 65.7842 61.119 -1211.39 GPRESSAVG: 2959000 785.144 11.646 73.143 9.28098 475.389 70.7775 71.0687 51.6204 -1224.56 TIMING: 2959000 CPU: 68840.7, 0.0233161/step Wall: 68840.7, 0.0233161/step, 19.6957 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2959000 6325.8350 12172.1089 5046.7049 243.9355 -113757.7019 1429.9215 1.2140 0.0000 35197.2079 -53340.7742 308.3760 -88537.9821 -53155.6824 308.5698 -12323.3233 -142.6135 455523.4983 10.6883 11.9926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2959000 WRITING COORDINATES TO DCD FILE AT STEP 2959000 WRITING COORDINATES TO RESTART FILE AT STEP 2959000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2959000 FINISHED WRITING RESTART VELOCITIES SMD 2959100 -22.7048 -5.8989 -23.8739 0 0 -23.5594 PRESSURE: 2959100 -11293.5 -344.055 32.6651 -344.055 -11669.3 -70.568 24.1185 -66.632 -13182.5 GPRESSURE: 2959100 897.37 -271.998 74.9315 -274.612 601.694 -213.741 0.0718861 -62.2245 -970.712 PRESSAVG: 2959100 663.78 -171.563 3.17013 -171.563 586.617 37.1108 -2.63308 33.0629 -1316.15 GPRESSAVG: 2959100 657.252 -171.627 9.89855 -164.802 578.757 39.6561 -5.7226 41.2363 -1304.64 ENERGY: 2959100 6297.4335 12322.8900 5012.6999 240.0650 -113692.5614 1377.9562 1.8868 0.0000 34975.7749 -53463.8552 306.4360 -88439.6301 -53272.4431 308.3577 -12048.4269 176.1175 454770.8456 -21.9184 -22.8769 SMD 2959200 -23.0051 -5.92691 -23.6614 0 0 -38.3949 PRESSURE: 2959200 -11177.1 243.637 281.494 243.637 -11850.6 -162.085 275.679 -161.943 -13101.1 GPRESSURE: 2959200 721.897 178.521 -14.0732 122.23 541.631 -66.3327 259.128 27.5589 -1170.35 PRESSAVG: 2959200 820.981 -90.172 97.5181 -90.172 517.654 11.6272 93.2938 14.135 -1312.59 GPRESSAVG: 2959200 806.56 -85.8355 82.2256 -97.5247 523.43 6.78333 97.2225 9.67898 -1313.82 ENERGY: 2959200 6314.1030 12227.0382 5015.3680 252.4033 -113367.7387 1194.2899 1.4298 0.0000 35041.3121 -53321.7945 307.0102 -88363.1066 -53138.8639 307.2403 -12042.9514 31.0580 455508.9350 8.6804 5.3896 SMD 2959300 -23.1973 -5.59969 -23.6489 0 0 -39.3327 PRESSURE: 2959300 -11805.9 -244.779 431.942 -244.779 -11441 -218.362 420.758 -236.056 -12755.5 GPRESSURE: 2959300 555.708 -86.9856 254.908 -127.195 789.513 64.1572 223.458 19.7234 -646.531 PRESSAVG: 2959300 727.428 -140.837 129.128 -140.837 544.274 -41.8833 121.4 -50.7351 -1266.12 GPRESSAVG: 2959300 731.421 -140.8 144.87 -143.034 550.968 -31.2519 116.53 -50.6222 -1263.49 ENERGY: 2959300 6271.4342 12316.9240 5077.8942 250.8021 -113407.8166 1239.6716 2.9093 0.0000 34903.4005 -53344.7805 305.8019 -88248.1810 -53163.6272 307.1674 -12000.7950 232.8967 455584.1705 1.8601 6.2985 SMD 2959400 -22.9619 -5.26084 -23.5155 0 0 -48.6713 PRESSURE: 2959400 -11498.5 -498.349 172.079 -498.349 -11512 -434.839 158.924 -448.274 -13356.1 GPRESSURE: 2959400 835.58 -197.431 210.083 -248.554 761.935 -168.974 168.018 -199.334 -1209.34 PRESSAVG: 2959400 746.839 -207.714 220.47 -207.714 528.543 -11.3558 207.819 -27.0955 -1284.82 GPRESSAVG: 2959400 759.578 -210.55 217.947 -202.862 527.298 -14.3172 203.784 -23.678 -1281.51 ENERGY: 2959400 6305.2068 12148.9716 5045.9441 256.8326 -113706.9790 1339.5973 1.8677 0.0000 35269.0513 -53339.5076 309.0055 -88608.5590 -53156.9195 307.7774 -12122.2018 129.3923 454777.4423 -3.1464 1.7888 SMD 2959500 -22.5927 -5.40401 -23.3579 0 0 -59.6902 PRESSURE: 2959500 -11327 -207.499 175.945 -207.499 -11769.5 -504.366 160.762 -507.421 -13801.2 GPRESSURE: 2959500 764.93 -148.034 27.4227 -35.7695 495.904 -323.284 72.1221 -318.625 -1500.97 PRESSAVG: 2959500 747.457 -131.122 108.298 -131.122 602.083 -58.4335 94.9354 -65.1662 -1302.08 GPRESSAVG: 2959500 744.146 -132.22 108.27 -128.839 592.112 -65.8704 95.0549 -61.0564 -1302.99 ENERGY: 2959500 6335.1300 12215.3178 5074.6085 252.3294 -113526.3852 1230.7562 1.6177 0.0000 34961.5900 -53455.0355 306.3117 -88416.6256 -53274.0752 307.9293 -12299.2134 -80.0460 454943.3407 15.8195 11.0886 SMD 2959600 -22.884 -6.06031 -23.5393 0 0 -47.1559 PRESSURE: 2959600 -11419.5 -541.172 105.394 -541.172 -11987.2 -429.051 96.0038 -436.74 -13642.8 GPRESSURE: 2959600 801.988 -344.845 -59.2196 -430.445 291.385 -276.412 128.86 -186.55 -1578.46 PRESSAVG: 2959600 767.267 -277.561 72.9197 -277.561 579.346 -32.5653 58.2927 -38.1631 -1344.66 GPRESSAVG: 2959600 759.773 -278.712 67.419 -277.637 582.08 -22.1462 71.4782 -50.9787 -1350.15 ENERGY: 2959600 6373.7448 12281.9423 5100.1276 237.5461 -113710.0584 1366.6573 1.4411 0.0000 34982.5360 -53366.0632 306.4952 -88348.5992 -53174.6289 307.5114 -12349.8651 -161.6941 454399.1513 0.6514 -2.7649 SMD 2959700 -22.8881 -5.90105 -23.9614 0 0 -17.901 PRESSURE: 2959700 -11878 -214.431 199.45 -214.431 -12107.6 189.29 185.606 182.438 -12648.9 GPRESSURE: 2959700 474.93 -78.1635 205.162 -153.573 251.219 206.955 132.478 37.8545 -770.11 PRESSAVG: 2959700 736.516 -217.63 159.896 -217.63 510.234 -76.268 146.436 -85.8823 -1209.34 GPRESSAVG: 2959700 744.704 -218.447 152.34 -213.652 513.783 -80.0881 137.822 -66.756 -1214.39 ENERGY: 2959700 6303.2653 12204.3936 5055.4527 255.0608 -113157.4649 959.2647 0.9615 0.0000 35023.4801 -53355.5863 306.8540 -88379.0664 -53170.5771 307.9853 -12211.4894 -14.6538 455177.3843 12.4691 14.7001 SMD 2959800 -22.8626 -6.04141 -23.7713 0 0 -31.174 PRESSURE: 2959800 -12025.7 -15.2084 -272.409 -15.2084 -12065 41.6657 -289.018 28.3127 -13502 GPRESSURE: 2959800 394.513 -49.3504 -126.55 -141.159 326.389 -118.13 -56.5315 43.9389 -1259.55 PRESSAVG: 2959800 683.334 -208.188 34.624 -208.188 487.117 26.0632 16.21 13.988 -1177.35 GPRESSAVG: 2959800 681.74 -210.123 41.9395 -212.204 485.889 25.1258 16.5151 0.173242 -1171.84 ENERGY: 2959800 6380.8242 12262.5307 5044.8932 246.9973 -113452.4201 1132.4795 1.2579 0.0000 35006.7143 -53376.7229 306.7071 -88383.4373 -53189.4691 307.8713 -12530.8818 -179.5494 454592.7590 -2.3013 -1.4032 SMD 2959900 -22.6024 -5.76904 -23.6536 0 0 -39.4203 PRESSURE: 2959900 -11631.8 47.4723 208.47 47.4723 -11305.8 -96.2596 189.228 -107.187 -13136.9 GPRESSURE: 2959900 673.947 -83.0057 138.065 -36.087 1022.77 -187.465 92.1652 -193.697 -913.68 PRESSAVG: 2959900 733.349 -182.955 41.8322 -182.955 428.597 -95.8484 24.536 -108.557 -1137.03 GPRESSAVG: 2959900 728.214 -176.102 45.1607 -181.985 424.331 -96.6241 29.443 -109.06 -1130.61 ENERGY: 2959900 6319.5562 12267.5395 5035.5736 245.5907 -113483.3621 1148.8377 2.3675 0.0000 35129.5851 -53334.3118 307.7836 -88463.8969 -53156.6568 308.0908 -12024.8186 261.0136 455196.8491 8.3062 7.3124 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2960000 -22.9862 -5.55468 -23.2772 0 0 -65.6412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2960000 -11803.6 -286.052 -183.509 -286.052 -11507 28.5406 -191.079 23.6724 -12999.6 GPRESSURE: 2960000 522.859 -204.294 -182.386 -431.737 366.894 -148.612 -224.285 -24.3155 -902.875 PRESSAVG: 2960000 647.512 -299.861 63.921 -299.861 441.222 53.7612 50.6348 40.9432 -1128.14 GPRESSAVG: 2960000 650.905 -304.58 65.9032 -297.538 441.642 50.9773 47.133 46.4222 -1136.18 TIMING: 2960000 CPU: 68863.9, 0.0231884/step Wall: 68863.9, 0.0231884/step, 19.5813 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960000 6331.9678 12286.0715 5028.7602 258.7042 -113643.8098 1294.3764 2.0400 0.0000 35010.5069 -53431.3827 306.7403 -88441.8896 -53245.2886 307.9674 -12103.4054 -4.3744 455420.6948 -13.1340 -14.5444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2960000 WRITING COORDINATES TO DCD FILE AT STEP 2960000 WRITING COORDINATES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART VELOCITIES SMD 2960100 -23.106 -5.24463 -23.7797 0 0 -30.7977 PRESSURE: 2960100 -11273.9 -374.437 148.173 -374.437 -11779.1 -61.983 140.618 -78.1798 -13035.8 GPRESSURE: 2960100 755.374 -248.027 264.436 -261.376 173.168 -54.5149 149.342 -130.28 -920.273 PRESSAVG: 2960100 782.038 -218.279 43.1821 -218.279 394.067 -19.9447 33.7836 -29.436 -1167.12 GPRESSAVG: 2960100 785.052 -219.704 42.7201 -221.578 394.519 -21.2353 35.4638 -25.6065 -1164.6 ENERGY: 2960100 6386.5024 12345.7101 4977.3124 242.9242 -113552.2966 1249.6581 1.9219 0.0000 34962.9106 -53385.3569 306.3233 -88348.2675 -53203.2969 308.2479 -12029.6301 2.7562 456158.9671 2.9935 4.9912 SMD 2960200 -23.0939 -5.3964 -23.4927 0 0 -50.8097 PRESSURE: 2960200 -11299.6 -431.907 327.409 -431.907 -11443.6 76.4433 314.597 63.1588 -13234.5 GPRESSURE: 2960200 899.99 -279.865 401.086 60.7344 450.501 193.407 322.21 168.724 -1083.11 PRESSAVG: 2960200 839.416 -136.832 129.685 -136.832 461.176 62.4499 118.836 48.5392 -1272.12 GPRESSAVG: 2960200 838.662 -130.198 122.105 -135.642 468.486 59.1782 118.237 41.9033 -1269.36 ENERGY: 2960200 6431.7697 12115.3046 5045.4684 238.6209 -113558.6484 1311.3017 1.5811 0.0000 35105.4325 -53309.1695 307.5720 -88414.6020 -53134.0566 308.7140 -11992.5707 89.1273 455360.2220 9.4898 12.5955 LDB: ============= START OF LOAD BALANCING ============== 68913 LDB: ============== END OF LOAD BALANCING =============== 68913 SMD 2960300 -23.0597 -5.43067 -23.1245 0 0 -76.4643 PRESSURE: 2960300 -12113.4 -389.193 335.719 -389.193 -11787.4 -207.209 320.592 -217.658 -13758.5 GPRESSURE: 2960300 485.631 -374.069 162.781 -153.789 323.764 -50.2942 241.353 -172.036 -1650.84 PRESSAVG: 2960300 764.308 -201.634 129.462 -201.634 489.704 9.92867 116.781 -2.91357 -1206.97 GPRESSAVG: 2960300 765.373 -204.581 130.693 -211.689 485.833 15.5839 118.548 0.733972 -1205.14 ENERGY: 2960300 6290.2848 12389.4536 5041.7754 244.6116 -113387.8180 1171.3802 1.4968 0.0000 34934.5628 -53314.2528 306.0749 -88248.8156 -53133.4090 308.5915 -12553.1110 -280.4803 455128.3695 15.6794 15.3550 LDB: ============= START OF LOAD BALANCING ============== 68915.3 LDB: TIME 68915.3 LOAD: AVG 1.53834 MAX 1.60097 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25742 LDB: TIME 68915.3 LOAD: AVG 1.53834 MAX 1.60097 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25742 LDB: ============== END OF LOAD BALANCING =============== 68915.3 SMD 2960400 -22.8954 -6.00107 -23.2237 0 0 -69.6382 PRESSURE: 2960400 -11965.5 -360.395 -60.3997 -360.395 -12122.9 72.4185 -78.4834 63.7325 -13690.3 GPRESSURE: 2960400 672.975 -335.082 -215.838 -144.997 359.316 -105.377 -152.853 -5.18307 -1243.77 PRESSAVG: 2960400 811.311 -218.115 73.4974 -218.115 312.096 44.3116 58.5126 35.6243 -1112.93 GPRESSAVG: 2960400 816.046 -215.146 73.7984 -223.217 311.847 44.0456 57.1383 29.3228 -1117.22 ENERGY: 2960400 6281.2224 12224.5781 5072.9701 246.8543 -113792.0577 1429.2603 2.2224 0.0000 35170.9024 -53364.0477 308.1456 -88534.9501 -53178.1945 307.7731 -12592.9043 -70.4936 455628.5454 3.4910 3.5565 SMD 2960500 -23.1825 -5.72454 -23.375 0 0 -59.194 PRESSURE: 2960500 -10828.7 -368.281 144.197 -368.281 -12260.2 -37.023 132.326 -46.0398 -13438.8 GPRESSURE: 2960500 1586.02 -121.819 191.656 -236.979 546.791 75.2251 222.98 158.025 -935.037 PRESSAVG: 2960500 793.514 -205.943 25.6871 -205.943 395.706 135.828 12.8745 128.406 -1138.31 GPRESSAVG: 2960500 779.453 -214.349 24.0416 -196.412 397.113 137.494 7.38782 132.357 -1140.5 ENERGY: 2960500 6299.0386 12205.5284 5043.8862 260.1248 -113772.8611 1585.5133 1.5869 0.0000 34980.7314 -53396.4514 306.4794 -88377.1829 -53216.9637 307.9140 -12175.8633 399.2591 454986.1669 16.9711 12.0223 SMD 2960600 -22.907 -6.07707 -23.0129 0 0 -84.4239 PRESSURE: 2960600 -11974.1 -662.531 155.579 -662.531 -11434.4 91.6391 149.061 84.3946 -13815.6 GPRESSURE: 2960600 472.793 -263.365 -70.1307 -289.934 408.198 234.4 116.428 224.89 -1401.17 PRESSAVG: 2960600 842.503 -126.8 90.8455 -126.8 494.707 201.228 76.4092 191.382 -1362.33 GPRESSAVG: 2960600 845.031 -123.818 91.9817 -128.421 480.904 202.07 80.8699 180.609 -1362.69 ENERGY: 2960600 6275.2579 12185.1792 5030.3408 256.3662 -113703.9409 1229.1756 1.7120 0.0000 35309.9279 -53415.9814 309.3636 -88725.9092 -53229.3004 307.9853 -12408.0041 -173.3933 456645.5819 -8.3726 -12.2525 SMD 2960700 -22.7808 -5.92597 -23.3808 0 0 -58.9289 PRESSURE: 2960700 -11015.3 -263.414 341.699 -263.414 -10975.8 172.081 339.179 166.481 -13335.2 GPRESSURE: 2960700 890.283 -328.62 201.218 -371.251 832.611 133.008 321.959 117.36 -1280.82 PRESSAVG: 2960700 879.574 -211.78 130.548 -211.78 509.431 59.3738 125.912 56.7271 -1334.92 GPRESSAVG: 2960700 881.982 -213.892 130.716 -210.617 509.488 54.4474 123.177 65.4913 -1332.53 ENERGY: 2960700 6342.8425 12234.8599 5020.2918 268.9880 -113509.2366 1264.4848 2.1619 0.0000 34917.1375 -53458.4700 305.9222 -88375.6075 -53276.2699 308.2656 -11775.4328 147.3591 456227.6039 18.0273 19.6461 SMD 2960800 -23.1245 -6.21619 -23.8187 0 0 -28.5792 PRESSURE: 2960800 -11107.1 -208.074 59.6577 -208.074 -11126.8 -85.6478 50.6198 -100.913 -13356.1 GPRESSURE: 2960800 964.876 -250.264 157.408 -288.278 728.335 146.487 302.781 153.52 -1062.89 PRESSAVG: 2960800 814.932 -222.517 83.4982 -222.517 592.194 5.11715 75.0452 -5.02662 -1385.96 GPRESSAVG: 2960800 811.768 -223.269 87.0178 -225.043 603.911 10.4172 76.6017 6.7797 -1386.3 ENERGY: 2960800 6213.9321 12234.8528 5091.3731 250.7056 -113815.9888 1345.6076 1.3271 0.0000 35162.0623 -53516.1283 308.0681 -88678.1906 -53329.8313 308.1667 -11863.3618 210.1057 455457.8022 7.0568 9.7948 SMD 2960900 -23.2046 -6.28617 -24.197 0 0 -2.35963 PRESSURE: 2960900 -11060 -691.084 -27.9818 -691.084 -11517 -240.332 -35.8104 -256.696 -13630.5 GPRESSURE: 2960900 978.942 -574.589 -39.2254 -260.085 578.677 -121.71 29.0127 -293.24 -1509.79 PRESSAVG: 2960900 822.56 -218.708 124.694 -218.708 435.661 20.6787 116.368 1.27895 -1347.79 GPRESSAVG: 2960900 825.069 -213.257 127.999 -214.026 430.986 20.7166 119.934 -5.81176 -1347.12 ENERGY: 2960900 6242.3709 12134.7464 5145.2933 268.7866 -113813.8702 1321.9479 2.0584 0.0000 35225.7537 -53472.9129 308.6261 -88698.6666 -53281.0241 308.4366 -12069.1560 15.9417 454705.4130 -29.8552 -30.3552 SMD 2961000 -22.9577 -6.43304 -24.2488 0 -0 1.16418 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2961000 -11440.9 -17.1798 0.461324 -17.1798 -11556.6 110.287 -12.8222 98.8067 -13288 GPRESSURE: 2961000 777.647 -101.696 21.4665 -31.2314 525.917 206.431 -6.01196 261.25 -1385.93 PRESSAVG: 2961000 817.064 -231.984 11.1139 -231.984 484.542 -10.9231 -3.52539 -23.2608 -1271.24 GPRESSAVG: 2961000 819.479 -239.619 14.1225 -220.855 487.43 -19.246 -18.0513 -26.8309 -1273.72 TIMING: 2961000 CPU: 68887.2, 0.0232784/step Wall: 68887.2, 0.0232784/step, 19.6509 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2961000 6209.2646 12356.9363 5060.7389 241.7971 -113506.5196 1155.7640 2.9526 0.0000 35108.6623 -53370.4038 307.6003 -88479.0661 -53181.2974 308.2622 -12095.1580 -27.4555 455860.6979 10.1220 11.0634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2961000 WRITING COORDINATES TO DCD FILE AT STEP 2961000 WRITING COORDINATES TO RESTART FILE AT STEP 2961000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2961000 FINISHED WRITING RESTART VELOCITIES SMD 2961100 -22.7497 -6.45536 -24.0103 0 0 -15.4745 PRESSURE: 2961100 -11357.2 -209.734 11.2092 -209.734 -11619.3 255.707 1.24872 251.371 -13604.5 GPRESSURE: 2961100 850.531 -188.383 74.1094 -179.263 467.053 190.973 -129.613 191.744 -1356.05 PRESSAVG: 2961100 693.128 -211.726 95.8149 -211.726 533.432 36.3772 83.6345 29.7012 -1284.5 GPRESSAVG: 2961100 699.164 -211.823 83.0477 -214.959 541.927 39.4655 85.6633 27.3387 -1281.82 ENERGY: 2961100 6212.6918 12211.0880 5060.8452 245.2104 -113262.6781 1263.0715 1.9638 0.0000 34975.5416 -53292.2659 306.4339 -88267.8074 -53108.4788 308.6074 -12193.6562 -12.8222 456208.7501 -19.3124 -13.5756 SMD 2961200 -22.2668 -6.30277 -23.8199 0 0 -28.7695 PRESSURE: 2961200 -11449.3 -345.688 -96.7673 -345.688 -11452.3 72.6785 -115.186 60.9987 -13521.4 GPRESSURE: 2961200 886.556 -445.048 -115.497 -214.941 486.397 345.112 -164.955 35.2758 -1206.34 PRESSAVG: 2961200 779.314 -136.417 80.0857 -136.417 572.745 29.691 67.3564 23.4092 -1266.71 GPRESSAVG: 2961200 763.646 -123.286 77.8634 -142.668 563.624 30.0541 76.6628 32.406 -1262.07 ENERGY: 2961200 6286.9842 12275.2499 5057.5993 240.7056 -113491.5108 1265.0259 2.2797 0.0000 35114.3812 -53249.2850 307.6504 -88363.6662 -53064.3071 308.9874 -12140.9763 55.5380 454788.3096 28.4492 21.7334 SMD 2961300 -22.6091 -6.17557 -23.8664 0 0 -25.6118 PRESSURE: 2961300 -11238.8 -602.454 34.4921 -602.454 -11788.5 285.22 8.01147 280.455 -13011 GPRESSURE: 2961300 907.561 -516.085 141.476 -490.05 564.412 445.806 -43.5752 337.123 -829.004 PRESSAVG: 2961300 819.414 -151.434 138.175 -151.434 548.045 -13.6154 113.476 -21.6338 -1350.25 GPRESSAVG: 2961300 825.646 -161.857 135.063 -154.917 552.193 -11.6609 114.784 -29.4841 -1360.66 ENERGY: 2961300 6313.3880 12057.5864 5101.5775 246.9206 -113532.9330 1409.6237 2.4159 0.0000 35154.9597 -53246.4612 308.0059 -88401.4209 -53057.7858 308.3972 -12012.7446 214.3228 455952.5795 5.7377 5.7274 SMD 2961400 -22.9705 -6.26551 -23.6787 0 0 -38.7175 PRESSURE: 2961400 -10678.5 -181.668 211.366 -181.668 -11680 -84.3444 191.814 -85.1604 -13171.4 GPRESSURE: 2961400 960.145 -83.8094 -71.4396 58.0338 180.053 -120.872 -122.041 -92.014 -1185.03 PRESSAVG: 2961400 879.37 -141.318 97.154 -141.318 506.302 95.7276 76.0522 92.2012 -1371.64 GPRESSAVG: 2961400 884.64 -139.903 96.7509 -145.998 510.225 94.2736 80.5419 98.5989 -1370.71 ENERGY: 2961400 6308.2682 12075.5079 5032.9612 240.7467 -113393.5255 1191.2007 2.7285 0.0000 35326.1668 -53215.9455 309.5059 -88542.1123 -53020.8231 308.5903 -11843.2865 -14.9454 455622.6464 4.6764 8.0512 SMD 2961500 -23.1307 -5.83734 -23.6049 0 0 -43.9203 PRESSURE: 2961500 -10860.2 -58.5659 461.361 -58.5659 -11628.3 132.731 443.967 145.103 -13834.3 GPRESSURE: 2961500 1187.68 -136.951 323.027 37.1541 604.737 107.028 199.44 76.7568 -1692.92 PRESSAVG: 2961500 952.755 -203.294 87.9047 -203.294 477.538 72.6691 64.7326 77.1653 -1379.83 GPRESSAVG: 2961500 949.657 -198.745 93.7205 -205.523 478.781 68.1952 55.1967 74.7589 -1377.02 ENERGY: 2961500 6284.4433 12201.1015 4991.5729 251.6521 -112993.3195 1092.5871 3.0259 0.0000 34846.3293 -53322.6075 305.3019 -88168.9368 -53138.2059 307.6782 -12107.5898 33.1674 455992.4145 16.8215 17.1397 SMD 2961600 -23.0691 -5.87837 -23.7479 0 0 -34.049 PRESSURE: 2961600 -11693.4 -178.46 329.015 -178.46 -12339.5 -91.2111 295.804 -92.7241 -14107.5 GPRESSURE: 2961600 808.595 -366.07 -23.9781 -254.951 241.705 -2.66662 -67.4683 47.7468 -1771.59 PRESSAVG: 2961600 959.557 -59.1627 116.509 -59.1627 389.23 15.167 91.9695 19.9016 -1253.93 GPRESSAVG: 2961600 962.343 -71.7651 124.996 -50.1491 386.256 17.5413 93.5031 17.138 -1251.62 ENERGY: 2961600 6310.8793 12196.8277 5023.6513 246.8229 -113275.9400 1063.2006 3.4505 0.0000 35097.3049 -53333.8027 307.5008 -88431.1076 -53143.7736 306.4566 -12713.4824 -240.4284 455651.9342 31.6207 32.3252 SMD 2961700 -22.7534 -6.07677 -23.627 0 0 -42.5221 PRESSURE: 2961700 -11792.9 179.324 470.998 179.324 -11783.6 180.534 430.103 173.208 -13769 GPRESSURE: 2961700 803.67 -74.3872 338.607 -49.0238 460.384 70.8536 73.1945 335.89 -1379.45 PRESSAVG: 2961700 766.193 -8.07306 14.1941 -8.07306 523.688 13.1198 -26.2346 7.92947 -1328.75 GPRESSAVG: 2961700 768.609 -5.25095 4.61997 -18.999 519.767 27.019 -24.5952 2.46592 -1333.24 ENERGY: 2961700 6303.2750 12143.7400 5079.9709 251.0110 -113307.5538 1087.4566 4.3234 0.0000 35044.0259 -53393.7509 307.0340 -88437.7768 -53213.2634 307.4604 -12448.5096 -38.4659 455449.5830 -12.9550 -14.9550 SMD 2961800 -22.5888 -5.95754 -23.6536 0 0 -40.7445 PRESSURE: 2961800 -11353.5 141.988 224.55 141.988 -11170.2 35.3548 201.065 25.947 -13356.1 GPRESSURE: 2961800 899.371 -0.525135 -124.426 93.4414 851.218 -4.4045 99.6848 16.9735 -979.306 PRESSAVG: 2961800 819.01 -59.1016 117.462 -59.1016 424.12 68.479 82.9657 58.9256 -1243.93 GPRESSAVG: 2961800 812.464 -54.4728 123.495 -43.4053 423.784 64.0948 66.3903 66.2305 -1245.31 ENERGY: 2961800 6307.3763 12161.4626 5012.0914 236.4270 -113145.8175 1193.8605 2.5800 0.0000 34887.2654 -53344.7543 305.6605 -88232.0197 -53169.5248 307.0545 -11959.9087 257.0945 455467.9724 -0.2671 -3.0220 SMD 2961900 -22.5739 -5.89985 -23.4313 0 0 -56.2586 PRESSURE: 2961900 -11052 284.862 -107.225 284.862 -11993.7 -24.6187 -120.422 -26.5081 -13811.6 GPRESSURE: 2961900 836.134 350.081 55.7809 113.513 417.033 2.27101 55.5214 -39.9617 -1333.67 PRESSAVG: 2961900 855.087 6.11209 7.1444 6.11209 509.074 60.7308 -10.1099 52.2668 -1432.35 GPRESSAVG: 2961900 846.511 13.3972 -1.85468 7.94957 507.181 59.8525 9.27393 43.0696 -1424.47 ENERGY: 2961900 6192.5473 12204.7692 5050.7392 229.5379 -113313.1872 1179.8281 1.9566 0.0000 35069.0480 -53384.7608 307.2532 -88453.8088 -53196.8687 307.1024 -12285.7737 -26.8351 455617.5817 -22.7286 -23.5942 SMD 2962000 -22.5849 -5.69144 -23.1741 0 0 -74.1963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2962000 -11064.9 215.938 -89.9541 215.938 -12042.7 -222.724 -106.571 -223.383 -13659.7 GPRESSURE: 2962000 846.281 177.941 -26.2996 200.083 445.173 -120.126 99.1607 -185.291 -1166.76 PRESSAVG: 2962000 991.4 -0.28366 22.9991 -0.28366 421.861 -32.911 8.18668 -35.5858 -1415.52 GPRESSAVG: 2962000 993.606 -15.4882 29.9352 -3.23051 434.199 -35.5146 4.19098 -28.5603 -1420.93 TIMING: 2962000 CPU: 68910.3, 0.0231649/step Wall: 68910.3, 0.0231649/step, 19.5486 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2962000 6340.3932 12134.5367 5016.5954 244.7529 -113470.5474 1319.6917 1.8738 0.0000 35090.7473 -53321.9564 307.4433 -88412.7037 -53150.5907 307.2817 -12255.7791 41.5637 454531.0839 -0.7546 2.2932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2962000 WRITING COORDINATES TO DCD FILE AT STEP 2962000 WRITING COORDINATES TO RESTART FILE AT STEP 2962000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2962000 FINISHED WRITING RESTART VELOCITIES SMD 2962100 -22.6494 -5.88767 -23.0353 0 0 -83.9079 PRESSURE: 2962100 -10521.8 -45.7983 -306.612 -45.7983 -11509.9 -1.70119 -327.554 0.740514 -13382.9 GPRESSURE: 2962100 1444.43 41.1549 -125.477 22.3544 802.124 5.94865 -115.47 138.983 -1083.81 PRESSAVG: 2962100 1046.17 14.2559 -40.8498 14.2559 361.749 35.5198 -61.616 37.7422 -1393.74 GPRESSAVG: 2962100 1055.56 20.4615 -38.184 15.8551 347.079 37.8462 -56.6297 36.0045 -1395.94 ENERGY: 2962100 6279.2463 12100.2360 5021.0842 243.0362 -113629.2092 1359.9877 2.0515 0.0000 35203.2145 -53420.3526 308.4287 -88623.5672 -53239.2695 307.8256 -11804.8597 387.5820 454399.8675 4.7263 2.2327 SMD 2962200 -22.9172 -6.09957 -23.4769 0 0 -53.2946 PRESSURE: 2962200 -11745.2 135.485 -198.054 135.485 -12550.1 -239.338 -208.432 -241.756 -14366.6 GPRESSURE: 2962200 481.205 155.449 -68.3202 102.578 78.3264 -71.9665 -167.089 35.4914 -2048.39 PRESSAVG: 2962200 964.486 26.0761 -12.3892 26.0761 423.7 -6.1914 -29.4681 -7.03997 -1313.25 GPRESSAVG: 2962200 954.831 30.6914 -11.481 21.6728 429.017 -9.1876 -30.2345 -2.41029 -1307.3 ENERGY: 2962200 6294.7197 12134.5706 5046.8981 250.4530 -113536.7269 1083.5887 1.1940 0.0000 35275.6811 -53449.6216 309.0636 -88725.3027 -53261.4648 308.0917 -12887.3255 -496.2875 456169.8845 24.9777 25.5162 SMD 2962300 -23.0638 -5.89972 -23.6169 0 0 -43.6431 PRESSURE: 2962300 -11344.2 63.2032 -70.9346 63.2032 -11903.8 111.58 -74.6722 114.27 -14052.3 GPRESSURE: 2962300 753.789 -3.09596 262.148 93.4494 285.683 178.661 87.4955 240.758 -1685.51 PRESSAVG: 2962300 994.789 121.275 -46.1387 121.275 350.246 63.5904 -52.515 65.2645 -1282.99 GPRESSAVG: 2962300 1004.44 121.699 -52.9178 110.092 344.568 72.2434 -47.8903 68.9983 -1280.41 ENERGY: 2962300 6224.4985 12209.0563 5040.3562 244.7208 -113697.6119 1248.1348 0.9819 0.0000 35255.7326 -53474.1306 308.8888 -88729.8633 -53293.9232 307.9242 -12433.4179 -215.3472 455290.9835 20.6811 22.8643 SMD 2962400 -22.6864 -5.95943 -23.6 0 0 -44.8868 PRESSURE: 2962400 -10764.2 -130.081 67.9119 -130.081 -12205.9 -151.931 66.6531 -147.451 -13179.6 GPRESSURE: 2962400 1197.65 14.1934 -108.581 179.427 385.847 -63.275 -19.0844 1.35789 -906.914 PRESSAVG: 2962400 991.491 -7.70958 127.163 -7.70958 418.333 139.525 124.829 141.743 -1435.32 GPRESSAVG: 2962400 988.556 -13.1876 121.772 3.24778 431.681 128.254 118.976 143.998 -1440.9 ENERGY: 2962400 6272.5611 12204.3450 5026.6289 260.1184 -113829.9903 1506.8587 1.7205 0.0000 35164.7835 -53392.9743 308.0920 -88557.7578 -53214.7710 308.4306 -12049.8870 225.5276 454479.3790 -8.4987 -6.8872 SMD 2962500 -22.4769 -6.15439 -23.9507 0 0 -20.5876 PRESSURE: 2962500 -11054.2 134.366 -148.955 134.366 -12044.3 -43.0691 -146.11 -32.4016 -13802.3 GPRESSURE: 2962500 1091.94 -67.6191 -243.993 46.3431 201.247 -102.855 -43.0103 -39.0739 -1199.33 PRESSAVG: 2962500 867.237 -32.6708 62.0726 -32.6708 424.959 7.78165 67.7082 14.1664 -1412.75 GPRESSAVG: 2962500 860.752 -22.2059 67.6661 -31.304 426.942 7.84279 65.8183 5.6402 -1414.75 ENERGY: 2962500 6382.6842 12160.1031 5008.3316 242.4042 -113685.0490 1372.9539 1.6378 0.0000 35098.3995 -53418.5346 307.5103 -88516.9342 -53234.0040 307.8775 -12300.2866 31.2874 454521.1640 -40.1843 -42.3515 SMD 2962600 -22.8655 -6.1901 -23.9139 0 0 -23.2133 PRESSURE: 2962600 -11318.8 72.8924 138.052 72.8924 -11967.1 175.341 138.288 187.478 -14286.3 GPRESSURE: 2962600 699.242 -115.306 84.0835 65.9606 129.442 49.2052 136.64 97.2305 -1845.16 PRESSAVG: 2962600 886.666 0.833746 96.506 0.833746 513.233 132.564 99.0162 145.712 -1385.14 GPRESSAVG: 2962600 893.914 -5.84566 97.6576 -12.0126 499.717 137.65 103.772 156.708 -1379.72 ENERGY: 2962600 6311.1916 12308.1197 4959.9500 230.9294 -113606.7213 1125.4394 1.9052 0.0000 35212.1433 -53457.0426 308.5069 -88669.1860 -53276.6856 308.1206 -12524.0785 -338.8246 455024.3952 4.9181 4.6379 SMD 2962700 -22.8331 -6.59114 -23.9301 0 0 -22.1552 PRESSURE: 2962700 -11082.4 130.753 499.509 130.753 -11359.6 -28.0574 487.222 -25.3296 -13918.5 GPRESSURE: 2962700 1229.73 86.2992 333.492 138.091 655.701 -100.872 97.1091 -38.8264 -1672.38 PRESSAVG: 2962700 935.011 21.01 88.2347 21.01 519.587 103.355 85.9986 109.536 -1420.53 GPRESSAVG: 2962700 938.989 10.5845 91.9206 33.2236 520.509 91.1985 83.8602 99.8803 -1423.72 ENERGY: 2962700 6369.9595 12228.8641 5022.5154 240.8464 -113728.6564 1352.3530 2.9960 0.0000 35057.4004 -53453.7216 307.1511 -88511.1220 -53276.8049 308.5433 -12120.1770 71.0168 453646.4054 11.3568 11.9276 SMD 2962800 -22.8398 -6.63546 -23.6717 0 0 -40.1767 PRESSURE: 2962800 -11473 -71.2786 86.2054 -71.2786 -11503.8 259.953 75.3907 257.527 -13615.2 GPRESSURE: 2962800 862.831 168.531 -69.6641 86.5891 544.772 40.086 7.39481 356.321 -1353.35 PRESSAVG: 2962800 859.668 -36.6832 118.72 -36.6832 511.501 146.328 108.004 147.79 -1415.01 GPRESSAVG: 2962800 851.882 -39.4382 105.95 -33.2034 519.967 149.795 103.469 149.135 -1424.41 ENERGY: 2962800 6384.7099 12242.2166 4974.6341 234.3963 -113700.0321 1189.7407 1.6086 0.0000 35244.5628 -53428.1631 308.7909 -88672.7259 -53250.3951 308.3349 -12197.3212 18.0834 453777.6170 -14.6154 -17.5213 SMD 2962900 -22.6984 -6.3685 -23.7718 0 0 -33.2938 PRESSURE: 2962900 -11041.5 87.0811 -0.208206 87.0811 -11928 15.4657 -0.886995 17.0108 -13244.3 GPRESSURE: 2962900 974.576 25.6771 -17.0109 -55.5164 73.2593 29.0262 91.9463 -16.1304 -1045.18 PRESSAVG: 2962900 819.809 -48.2364 26.0685 -48.2364 499.508 91.021 21.0735 88.4715 -1328.74 GPRESSAVG: 2962900 827.646 -40.6012 35.793 -64.6529 499.082 95.6066 18.9474 89.0688 -1325.46 ENERGY: 2962900 6259.8871 12345.4305 5016.3684 243.7761 -113279.2846 859.9789 0.5309 0.0000 35151.8228 -53401.4898 307.9784 -88553.3125 -53212.6937 308.1970 -12071.2641 0.8848 454913.3854 -3.1395 0.4240 SMD 2963000 -22.4868 -6.39809 -23.4495 0 0 -55.7578 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2963000 -11942.7 159.832 -102.058 159.832 -12198.4 266.43 -101.612 261.824 -14024.8 GPRESSURE: 2963000 353.201 0.22483 -37.3265 -151.955 363.678 251.349 -151.432 249.507 -1774.91 PRESSAVG: 2963000 702.649 -34.3901 19.7598 -34.3901 551.059 145.538 19.1389 140.213 -1272.57 GPRESSAVG: 2963000 702.265 -25.7356 18.1033 -27.4309 550.001 138.245 17.4603 130.916 -1260.16 TIMING: 2963000 CPU: 68933.6, 0.0232893/step Wall: 68933.6, 0.0232893/step, 19.6471 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2963000 6374.1864 12271.8949 4990.4776 237.4939 -113276.8215 884.3740 1.0677 0.0000 35129.6301 -53387.6967 307.7840 -88517.3269 -53192.7259 308.5016 -12721.9827 -352.6787 454209.1238 -6.2883 -2.6296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2963000 WRITING COORDINATES TO DCD FILE AT STEP 2963000 WRITING COORDINATES TO RESTART FILE AT STEP 2963000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2963000 FINISHED WRITING RESTART VELOCITIES SMD 2963100 -22.7128 -6.40392 -23.6778 0 0 -39.9638 PRESSURE: 2963100 -12022.2 115.112 340.814 115.112 -11814.2 149.775 334.782 147.996 -13337.6 GPRESSURE: 2963100 690.277 40.1653 116.218 2.12221 595.337 111.626 -100.682 227.893 -1277.1 PRESSAVG: 2963100 845.536 -63.842 44.9191 -63.842 527.781 52.6829 40.7238 48.5807 -1324.26 GPRESSAVG: 2963100 841.911 -67.9311 45.7801 -55.6802 524.685 53.5072 45.6491 56.5219 -1333.98 ENERGY: 2963100 6376.4222 12252.5400 4994.6967 255.9570 -113429.9093 1069.1313 0.9245 0.0000 35092.2853 -53387.9523 307.4568 -88480.2376 -53205.8840 308.5298 -12391.3329 2.8376 454231.8492 16.3515 10.8709 SMD 2963200 -22.7737 -6.08405 -23.5275 0 0 -50.4749 PRESSURE: 2963200 -11607.7 11.0507 659.205 11.0507 -11465.3 315.634 665.494 319.673 -13954.2 GPRESSURE: 2963200 817.567 -102.701 350.58 159.403 408.754 328.774 313.421 208.551 -1661.34 PRESSAVG: 2963200 818.134 -81.1018 63.1998 -81.1018 622.794 66.3254 64.1087 69.1403 -1376.38 GPRESSAVG: 2963200 820.799 -80.5356 60.2156 -85.7607 614.415 70.7881 68.7486 72.5856 -1373.5 ENERGY: 2963200 6340.1868 12148.4773 5015.0370 254.6641 -113536.5294 1254.3835 1.1571 0.0000 35121.3431 -53401.2805 307.7114 -88522.6236 -53215.5976 308.1437 -12342.4121 -145.0063 455100.1279 21.5153 20.5729 SMD 2963300 -22.8591 -6.16192 -23.9109 0 0 -23.9105 PRESSURE: 2963300 -11391.4 -325.869 -84.005 -325.869 -11311.8 207.254 -84.28 210.156 -13121.6 GPRESSURE: 2963300 833.693 -241.447 43.7239 -283.558 620.141 71.6903 38.682 130.056 -1122.63 PRESSAVG: 2963300 694.028 -139.53 97.1557 -139.53 680.785 116.381 102.416 120.036 -1429.98 GPRESSAVG: 2963300 695.826 -144.088 96.2507 -134.371 676.93 111.885 98.8528 119.65 -1422.18 ENERGY: 2963300 6398.0118 12219.9508 5006.2017 227.6674 -113810.0444 1496.1108 1.4829 0.0000 35116.3449 -53344.2740 307.6676 -88460.6189 -53167.7129 308.0800 -11941.5779 110.4010 453383.2339 -18.3904 -16.4732 SMD 2963400 -22.8119 -6.20402 -23.753 0 0 -34.9446 PRESSURE: 2963400 -11472.8 -450.278 -181.752 -450.278 -10871.1 -212.495 -180.922 -202.722 -13294.8 GPRESSURE: 2963400 861.808 -287.221 -192.04 -343.682 1083.04 -145.153 -143.295 3.65608 -1015.15 PRESSAVG: 2963400 744.473 -175.507 104.644 -175.507 602.147 28.5755 103.995 35.1038 -1269.05 GPRESSAVG: 2963400 733.243 -170.046 107.62 -180.898 621.654 31.2946 107.408 38.9488 -1277 ENERGY: 2963400 6213.9428 12124.6802 5070.5542 246.7806 -113574.1859 1310.5755 1.4612 0.0000 35320.0747 -53286.1168 309.4525 -88606.1916 -53095.9587 308.3272 -11879.5856 309.9001 454640.0914 25.8576 25.9645 SMD 2963500 -22.9719 -6.15643 -23.7453 0 0 -35.549 PRESSURE: 2963500 -11645.9 -203.119 54.4679 -203.119 -11730.5 123.469 56.2289 147.479 -13338.6 GPRESSURE: 2963500 598.412 -10.364 -20.8484 -169.655 457.328 136.35 -75.981 129.094 -1519.71 PRESSAVG: 2963500 807.646 -204.172 -43.9196 -204.172 476.038 88.9801 -46.4187 104.854 -1340.08 GPRESSAVG: 2963500 809.203 -213.786 -42.6652 -192.818 476.669 84.5726 -53.1838 101.527 -1338.96 ENERGY: 2963500 6270.7959 12351.4663 5005.1276 240.0784 -113507.2021 1337.1998 2.0308 0.0000 35088.3120 -53212.1913 307.4220 -88300.5033 -53025.0761 308.5738 -12238.3208 -154.6561 455581.6848 -18.7989 -17.6970 SMD 2963600 -23.0817 -6.2537 -23.7381 0 0 -36.1197 PRESSURE: 2963600 -11202.1 -309.028 -196.267 -309.028 -11784.6 -17.4555 -198.399 11.9471 -13399.3 GPRESSURE: 2963600 913.186 -111.642 93.2227 -269.597 654.558 178.801 -74.5845 52.8252 -1353.51 PRESSAVG: 2963600 756.4 -76.3064 -12.7261 -76.3064 580.631 101.691 -14.3708 129.236 -1355.65 GPRESSAVG: 2963600 759.421 -74.8542 -2.77287 -76.3528 580.918 109.073 -18.0488 130.344 -1359.53 ENERGY: 2963600 6353.4677 12231.4179 5053.5560 261.4958 -113414.7635 1295.0280 3.8620 0.0000 35023.0853 -53192.8508 306.8505 -88215.9361 -53008.7632 308.3804 -12128.7044 71.4098 456298.4548 -6.2060 -6.3957 SMD 2963700 -22.8598 -5.79478 -23.7874 0 0 -32.7691 PRESSURE: 2963700 -11359.8 -469.338 119.726 -469.338 -12140.1 -159.741 105.87 -144.175 -13806.6 GPRESSURE: 2963700 848.169 -295.9 -3.32614 -414.122 139.437 55.5566 116.943 -91.6087 -1243.25 PRESSAVG: 2963700 827.118 -122.567 36.9597 -122.567 462.784 11.6873 33.5713 33.3062 -1360.11 GPRESSAVG: 2963700 820.988 -133.715 33.1464 -111.939 463.855 10.4385 37.8683 28.0839 -1355.54 ENERGY: 2963700 6383.7511 12423.0862 5039.9615 261.9831 -113370.3113 1095.6683 1.5832 0.0000 34904.4419 -53259.8360 305.8110 -88164.2779 -53077.0888 307.8734 -12435.4775 -85.2145 456066.8298 -23.4023 -23.5646 SMD 2963800 -22.8222 -5.65447 -24.1372 0 0 -8.52931 PRESSURE: 2963800 -12462.9 -300.575 46.6282 -300.575 -12254.6 35.3789 36.304 50.9206 -14098.3 GPRESSURE: 2963800 -38.8477 -195.961 28.4015 -70.1747 -31.9595 229.187 -211.818 49.1287 -1700.05 PRESSAVG: 2963800 783.719 -96.1878 -23.8405 -96.1878 552.583 0.779975 -42.5986 14.939 -1243 GPRESSAVG: 2963800 789.646 -71.9685 -26.8548 -118.847 548.976 -5.44957 -48.3741 19.1667 -1242.24 ENERGY: 2963800 6396.2224 12304.1129 5050.4878 242.4932 -113401.4521 992.8802 1.8104 0.0000 35206.8470 -53206.5981 308.4605 -88413.4452 -53028.3908 308.1950 -12938.6274 -590.2853 456266.4665 31.1003 32.1280 SMD 2963900 -22.9701 -6.15139 -24.315 0 -0 3.75437 PRESSURE: 2963900 -11500.2 189.508 188.752 189.508 -11232.8 74.9208 177.372 95.7912 -13456.5 GPRESSURE: 2963900 961.347 114.582 76.2924 140.096 805.886 50.7979 -46.8264 -51.5823 -1148.75 PRESSAVG: 2963900 810.797 -28.7315 34.0373 -28.7315 591.973 -10.0069 26.3133 10.1183 -1353.96 GPRESSAVG: 2963900 814.141 -45.7669 41.2802 -18.575 586.223 -5.11509 24.0644 12.5219 -1350.56 ENERGY: 2963900 6384.7908 12289.1244 5057.2333 221.6291 -113799.9072 1487.4489 2.4072 0.0000 35120.5136 -53236.7601 307.7041 -88357.2736 -53050.1650 308.3012 -12063.1415 206.1614 456022.7664 16.2712 16.5998 SMD 2964000 -23.1496 -6.35667 -24.4015 0 -0 9.69167 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2964000 -10897.6 242.519 220.307 242.519 -11884.4 -6.74755 212.951 13.6643 -13399.5 GPRESSURE: 2964000 1179.23 175.258 158.355 176.19 532.655 -32.5267 148.329 30.4006 -1174.42 PRESSAVG: 2964000 732.407 -68.8452 63.8695 -68.8452 399.368 127.375 54.2129 145.347 -1211.8 GPRESSAVG: 2964000 731.491 -71.5693 56.0924 -81.5642 398.349 108.445 71.3266 139.678 -1219.76 TIMING: 2964000 CPU: 68956.9, 0.0232624/step Wall: 68956.9, 0.0232624/step, 19.6179 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2964000 6321.1328 12241.0521 5050.3248 255.9284 -113331.5069 1226.1451 3.1663 0.0000 35055.5558 -53178.2015 307.1350 -88233.7574 -52991.8010 308.3923 -12060.5000 179.1547 457486.7861 -26.6747 -29.9731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2964000 WRITING COORDINATES TO DCD FILE AT STEP 2964000 WRITING COORDINATES TO RESTART FILE AT STEP 2964000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2964000 FINISHED WRITING RESTART VELOCITIES SMD 2964100 -22.9485 -6.16288 -24.083 0 0 -12.5081 PRESSURE: 2964100 -11792 89.3624 82.3994 89.3624 -11681.1 129.303 77.5496 134.847 -13343.1 GPRESSURE: 2964100 272.236 126.029 -107.096 178.125 663.767 107.578 -159.808 154.404 -1273.73 PRESSAVG: 2964100 828.46 -81.8074 -28.4553 -81.8074 388.559 16.2435 -34.1899 29.2871 -1266.95 GPRESSAVG: 2964100 828.647 -81.2157 -28.8108 -66.5321 393.292 36.977 -46.4401 35.1795 -1271.55 ENERGY: 2964100 6329.2141 12274.8317 5102.0746 260.5367 -113489.1026 1312.6476 1.7773 0.0000 35128.7921 -53079.2284 307.7766 -88208.0206 -52894.8296 308.0459 -12272.0870 -112.5758 457471.4990 -16.6447 -16.5370 SMD 2964200 -23.0393 -6.36799 -23.8047 0 0 -31.9104 PRESSURE: 2964200 -11295.2 140.091 26.366 140.091 -11969.3 150.593 36.9559 160.383 -13176.4 GPRESSURE: 2964200 857.548 -40.8913 3.72931 56.3606 169.503 119.207 -81.9552 7.61936 -1029.55 PRESSAVG: 2964200 804.141 -80.9589 -43.4176 -80.9589 475.791 26.8543 -37.7748 35.8458 -1205.85 GPRESSAVG: 2964200 808.093 -60.1663 -51.6207 -89.4403 476.072 28.0445 -29.9343 21.656 -1206.34 ENERGY: 2964200 6349.9261 12287.2806 5064.1922 237.9542 -113866.8042 1409.1883 1.3177 0.0000 35408.6076 -53108.3375 310.2282 -88516.9451 -52921.7887 309.3489 -12146.9558 -0.8342 456742.0836 24.6943 25.9425 LDB: ============= START OF LOAD BALANCING ============== 69006 LDB: ============== END OF LOAD BALANCING =============== 69006 SMD 2964300 -22.7315 -6.40199 -23.5866 0 0 -47.1371 PRESSURE: 2964300 -11718.1 157.126 -103.157 157.126 -12299.9 404.435 -109.9 413.862 -13239.1 GPRESSURE: 2964300 912.676 -95.4687 31.1213 -44.9652 191.002 179.152 -116.338 103.075 -1001.97 PRESSAVG: 2964300 837.348 -23.7887 -131.77 -23.7887 396.453 129.153 -128.611 137.609 -1255.13 GPRESSAVG: 2964300 829.786 -37.8022 -127.741 -28.0372 392.318 120.805 -124.002 133.324 -1247.6 ENERGY: 2964300 6336.6955 12268.7140 5094.6789 251.2562 -113699.4848 1323.5739 0.8202 0.0000 35371.4874 -53052.2588 309.9030 -88423.7462 -52867.0311 308.8133 -12419.0549 33.9024 455617.1071 -7.1083 -8.4981 LDB: ============= START OF LOAD BALANCING ============== 69008.3 LDB: TIME 69008.3 LOAD: AVG 1.54162 MAX 1.5893 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25857 LDB: TIME 69008.3 LOAD: AVG 1.54162 MAX 1.5893 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25857 LDB: ============== END OF LOAD BALANCING =============== 69008.3 SMD 2964400 -22.3702 -6.45269 -23.725 0 0 -37.5911 PRESSURE: 2964400 -11239.3 -65.832 -57.1301 -65.832 -11785.6 255.933 -65.0104 267.787 -13689 GPRESSURE: 2964400 731.377 -210.112 -281.394 -30.7668 561.823 88.8872 -229.159 10.5087 -1270.16 PRESSAVG: 2964400 825.271 78.9451 -87.9921 78.9451 390.421 53.0329 -93.1992 64.6558 -1223.27 GPRESSAVG: 2964400 819.668 83.3808 -88.6379 81.8528 393.006 58.975 -98.0133 66.8079 -1226.01 ENERGY: 2964400 6425.5229 12292.5967 5092.7898 256.4317 -113793.7927 1485.8317 1.5967 0.0000 35175.5705 -53063.4528 308.1865 -88239.0233 -52878.3049 309.6578 -12237.9387 7.6809 456235.1275 -2.5249 -4.4441 SMD 2964500 -22.5576 -6.44279 -23.6289 0 0 -44.3317 PRESSURE: 2964500 -11619 337.726 -205.879 337.726 -11435.6 114.719 -213.985 131.066 -14404.4 GPRESSURE: 2964500 365.28 343.448 -226.507 92.7712 464.993 -90.6533 -276.775 67.3328 -2120.91 PRESSAVG: 2964500 869.512 35.1689 -201.168 35.1689 496.792 67.7178 -211.073 83.5458 -1300.28 GPRESSAVG: 2964500 868.672 23.1518 -205.096 35.8921 494.572 56.3236 -202.495 92.0804 -1300.62 ENERGY: 2964500 6396.8245 12409.3624 5115.6671 246.2107 -113423.7151 1182.5894 1.5301 0.0000 35043.1333 -53028.3977 307.0261 -88071.5310 -52843.2439 309.2256 -12486.3158 -430.2117 456454.0389 22.0071 20.8744 SMD 2964600 -22.7692 -6.02766 -23.7022 0 0 -39.3093 PRESSURE: 2964600 -11362 19.8047 -180.43 19.8047 -11872.6 -95.1428 -180.537 -85.9427 -13746.4 GPRESSURE: 2964600 534.991 125.929 -5.46854 -40.4079 301.466 -72.5378 -51.7927 -183.741 -1382.34 PRESSAVG: 2964600 811.409 9.95211 -105.297 9.95211 524.317 9.45025 -109.899 20.2253 -1334.96 GPRESSAVG: 2964600 806.32 13.9179 -90.6846 9.81395 526.063 24.02 -123.387 23.8158 -1333.85 ENERGY: 2964600 6348.1351 12354.9158 5078.2715 248.8137 -113369.9906 1083.8231 1.5790 0.0000 35226.6075 -53027.8450 308.6336 -88254.4525 -52842.7446 309.4285 -12326.9946 -181.9616 456101.7806 0.2554 -0.4874 SMD 2964700 -22.9851 -6.1993 -23.5541 0 0 -49.6738 PRESSURE: 2964700 -10575.8 -243.168 -581.504 -243.168 -11403.6 342.467 -596.857 356.325 -13190.3 GPRESSURE: 2964700 1155.02 -32.9299 -370.379 -78.289 564.649 191.261 -211.028 152.513 -1157.05 PRESSAVG: 2964700 741.33 -92.8097 -135.517 -92.8097 575.838 59.0843 -145.234 67.5975 -1370.28 GPRESSAVG: 2964700 744.497 -80.0824 -138.776 -86.6183 585.685 54.2533 -136.003 74.6453 -1373.21 ENERGY: 2964700 6383.9004 12270.7026 5085.5362 264.8171 -113600.6175 1410.8015 2.7531 0.0000 35148.2258 -53033.8807 307.9469 -88182.1065 -52847.3263 308.9736 -11723.2251 187.5424 455180.5190 -17.7049 -14.3427 SMD 2964800 -23.0173 -5.52812 -23.4678 0 0 -55.7382 PRESSURE: 2964800 -11508.4 -48.2874 203.588 -48.2874 -11247.6 -51.437 189.205 -45.093 -13677.8 GPRESSURE: 2964800 793.94 -54.1504 30.0113 44.8137 723.196 -130.836 56.4346 -127.84 -1299.94 PRESSAVG: 2964800 812.975 -67.4177 -14.8411 -67.4177 549.292 141.785 -28.2208 153.269 -1332.73 GPRESSAVG: 2964800 830.376 -73.5409 -13.6841 -63.1593 545.563 141.061 -34.0173 142.824 -1331.65 ENERGY: 2964800 6409.1337 12177.5221 5047.9895 244.1213 -113535.9616 1283.6341 1.4457 0.0000 35384.0124 -52988.1027 310.0127 -88372.1151 -52801.5260 309.7553 -12144.5900 72.3972 455991.2836 9.8449 14.7637 SMD 2964900 -23.1408 -5.23158 -23.3975 0 0 -60.6871 PRESSURE: 2964900 -11770.4 -117.769 -2.87363 -117.769 -11559.4 -244.198 -22.1201 -243.367 -13619.3 GPRESSURE: 2964900 772.355 -130.183 -130.308 1.3476 606.907 -30.4371 -70.4773 108.877 -1176.73 PRESSAVG: 2964900 702.936 -21.8214 -57.3814 -21.8214 582.595 171.269 -68.7172 177.576 -1258.86 GPRESSAVG: 2964900 699.165 -16.0889 -55.8427 -30.8419 580.975 170.2 -80.0196 170.056 -1255.83 ENERGY: 2964900 6425.1220 12422.1421 5047.6477 284.6324 -113952.2126 1688.1086 1.5783 0.0000 35127.9462 -52955.0353 307.7692 -88082.9815 -52769.9577 309.1521 -12316.3822 67.5105 455278.1139 8.8904 8.1019 SMD 2965000 -23.3773 -5.79199 -23.3437 0 0 -64.4972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2965000 -11728.9 -89.638 -458.07 -89.638 -12047.8 98.8611 -471.923 98.2458 -13739.5 GPRESSURE: 2965000 624.216 -132.412 -171.401 -47.2038 517.941 274.963 -214.843 254.572 -1414.07 PRESSAVG: 2965000 607.423 27.5603 -57.4742 27.5603 634.985 143.013 -76.3546 142.297 -1197.12 GPRESSAVG: 2965000 611.672 25.5554 -65.8154 17.894 631.127 144.417 -75.2449 153.071 -1197.98 TIMING: 2965000 CPU: 68980.1, 0.0232115/step Wall: 68980.1, 0.0232115/step, 19.5686 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2965000 6422.2415 12268.2387 5074.5912 261.5457 -113076.0315 1090.8574 0.6726 0.0000 35041.5089 -52916.3755 307.0119 -87957.8844 -52730.8365 308.9889 -12505.4209 -90.6362 456357.6414 15.0943 14.9395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2965000 WRITING COORDINATES TO DCD FILE AT STEP 2965000 WRITING COORDINATES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART VELOCITIES SMD 2965100 -22.2802 -5.81798 -23.4448 0 0 -57.5444 PRESSURE: 2965100 -11111.1 79.8812 -50.7471 79.8812 -11867.3 -280.554 -68.2794 -274.388 -13370.1 GPRESSURE: 2965100 1059.89 30.9219 28.2898 -12.8638 624.395 -74.4933 30.6643 -215.52 -1059.25 PRESSAVG: 2965100 891.748 2.13874 -30.2119 2.13874 472.246 50.5334 -47.8597 51.0743 -1317.87 GPRESSAVG: 2965100 877.692 -10.8942 -29.1926 8.2787 469.664 57.3242 -35.5963 40.8978 -1314.85 ENERGY: 2965100 6453.2567 12227.6046 4992.3173 247.5331 -113234.0719 1201.2588 1.1425 0.0000 35144.5674 -52966.3916 307.9148 -88110.9589 -52790.8346 309.0860 -12116.2030 208.3452 455511.1685 15.3737 10.8341 SMD 2965200 -22.2429 -6.43785 -23.6837 0 0 -41.0168 PRESSURE: 2965200 -11690.8 -358.694 321.269 -358.694 -11397.7 110.012 292.698 113.386 -13747.3 GPRESSURE: 2965200 474.339 -424.596 148.476 -307.243 592.538 179.477 110.829 40.4756 -1654.59 PRESSAVG: 2965200 672.629 7.11966 23.033 7.11966 607.497 105.812 0.577595 112.173 -1327.56 GPRESSAVG: 2965200 678.156 4.88964 31.2773 12.4507 615.167 103.855 -11.8189 110.733 -1343.36 ENERGY: 2965200 6471.5310 12364.3328 4988.5309 242.1050 -113241.4367 1148.2707 2.5823 0.0000 35137.9596 -52886.1244 307.8569 -88024.0840 -52704.4088 308.6297 -12278.6008 -195.9044 456097.2689 -15.8100 -16.6803 SMD 2965300 -22.9492 -6.10797 -23.937 0 0 -23.4835 PRESSURE: 2965300 -11061.6 -99.5162 258.02 -99.5162 -11470.7 -319.565 242.404 -311.484 -13487.3 GPRESSURE: 2965300 930.448 -93.0948 69.5374 -177.287 503.039 -68.2762 117.63 -67.0564 -1328.91 PRESSAVG: 2965300 816.058 -1.29582 20.3019 -1.29582 490.24 29.6692 -6.89592 32.2295 -1266.37 GPRESSAVG: 2965300 813.068 1.05091 3.4991 2.58288 491.801 26.8156 -5.63581 37.2202 -1253.79 ENERGY: 2965300 6295.3388 12261.1432 4968.8817 255.3891 -113029.2852 1119.7692 2.2525 0.0000 35242.0873 -52884.4235 308.7693 -88126.5108 -52696.6776 308.8093 -12006.5115 34.8597 456740.2294 13.3077 17.0254 SMD 2965400 -23.1113 -5.84625 -23.6799 0 0 -41.4197 PRESSURE: 2965400 -11058 37.9098 375.428 37.9098 -11334.4 -63.0246 365.25 -55.8697 -13237.8 GPRESSURE: 2965400 870.483 -121.193 158.035 -125.941 610.442 -56.2662 132.954 -1.19926 -1071.48 PRESSAVG: 2965400 757.673 7.49905 23.0712 7.49905 489.991 4.46504 7.99914 15.7253 -1290.01 GPRESSAVG: 2965400 764.15 1.24869 34.5402 11.3568 483.276 11.3377 7.38766 21.2282 -1292.77 ENERGY: 2965400 6363.4126 12272.1149 5054.7181 263.0191 -113464.6671 1356.4424 1.1902 0.0000 35243.6630 -52910.1069 308.7831 -88153.7699 -52722.5239 309.3036 -11876.7284 136.4824 455715.3954 -14.1153 -15.1142 SMD 2965500 -22.7822 -5.59033 -23.4753 0 0 -55.7033 PRESSURE: 2965500 -11639.4 -229.569 21.9024 -229.569 -11679.4 -147.893 6.20041 -144.383 -13318.3 GPRESSURE: 2965500 512.976 -251.109 -172.036 -175.17 327.228 -29.4476 -121.081 -66.1431 -1374.01 PRESSAVG: 2965500 687.47 -105.649 114.811 -105.649 386.336 82.4331 100.522 87.1375 -1167.58 GPRESSAVG: 2965500 687.341 -93.2807 114.212 -127.939 402.195 76.5039 107.723 91.6462 -1164.13 ENERGY: 2965500 6515.2519 12246.2326 5055.4309 260.3683 -113220.4674 1241.3104 1.6538 0.0000 35004.4845 -52895.7350 306.6875 -87900.2195 -52716.9585 308.7749 -12212.3780 -177.9360 456783.7227 -31.2593 -24.8631 SMD 2965600 -22.9826 -5.82585 -23.3154 0 0 -66.8802 PRESSURE: 2965600 -11784.3 -41.74 4.59725 -41.74 -11696.5 -216.326 -1.67929 -211.038 -13081.8 GPRESSURE: 2965600 514.611 -137.453 -71.7885 25.0109 455.062 -60.5763 -93.8234 -130.028 -843.632 PRESSAVG: 2965600 676.317 -89.7773 121.22 -89.7773 472.746 -35.3729 112.254 -34.0431 -1152.02 GPRESSAVG: 2965600 678.7 -81.7864 117.228 -81.5133 467.116 -39.5475 110.951 -39.1317 -1156.02 ENERGY: 2965600 6392.6336 12285.1863 5018.1788 245.2016 -113555.3142 1305.7999 2.3920 0.0000 35326.8922 -52979.0300 309.5123 -88305.9221 -52800.5685 309.2983 -12187.5325 42.0135 455920.7169 -0.9850 -3.3996 SMD 2965700 -22.6819 -6.37458 -23.7882 0 0 -34.0994 PRESSURE: 2965700 -11526.7 -179.03 178.069 -179.03 -11822.5 -272.678 156.983 -268.446 -13903.9 GPRESSURE: 2965700 631.461 -76.4385 50.2899 -102.434 259.478 -59.6788 38.2968 -178.995 -1528.14 PRESSAVG: 2965700 662.1 -131.351 55.9893 -131.351 506.504 -125.644 39.8999 -120.871 -1178.61 GPRESSAVG: 2965700 658.656 -131.016 51.8735 -117.35 495.673 -132.467 44.2122 -124.775 -1180.49 ENERGY: 2965700 6371.2673 12420.8507 5077.2523 261.8849 -113560.6128 1143.9684 3.6139 0.0000 35356.2498 -52925.5255 309.7695 -88281.7753 -52740.7195 309.6921 -12417.6787 -212.3987 455970.8357 -3.3368 -8.7220 SMD 2965800 -22.5527 -6.20388 -23.6502 0 0 -43.7595 PRESSURE: 2965800 -11536.5 196.643 258.038 196.643 -11130 -459.485 254.26 -449.821 -13408.6 GPRESSURE: 2965800 722.497 157.505 174.621 -51.0723 949.269 -144.532 205.291 -370.473 -1263.01 PRESSAVG: 2965800 694.256 -86.3631 90.5245 -86.3631 555.559 -14.1329 79.3267 -9.17732 -1229.17 GPRESSAVG: 2965800 698.955 -95.9572 100.798 -100.081 551.14 -5.85907 79.4323 -14.5394 -1223.09 ENERGY: 2965800 6359.6756 12421.0580 5027.2929 256.5787 -113393.8360 1096.3009 3.8689 0.0000 35293.4500 -52935.6112 309.2193 -88229.0612 -52750.4342 310.1494 -12025.0163 136.2525 455897.1982 6.8833 9.0012 SMD 2965900 -22.6723 -6.01486 -24.0575 0 0 -15.5256 PRESSURE: 2965900 -11310.2 -245.212 248.427 -245.212 -11961.4 -43.0545 257.657 -38.0785 -13468.3 GPRESSURE: 2965900 649.832 -63.7237 -33.7345 -23.9526 193.584 -147.951 126.5 -139.294 -1329.05 PRESSAVG: 2965900 765.816 -133.362 73.8534 -133.362 409.188 -123.862 80.2639 -117.504 -1244.37 GPRESSAVG: 2965900 759.691 -127.081 62.2262 -119.185 417.617 -115.84 72.6493 -111.63 -1247.38 ENERGY: 2965900 6317.0313 12179.6124 5033.7291 239.3117 -113064.1417 897.0678 3.4171 0.0000 35435.4498 -52958.5225 310.4634 -88393.9723 -52766.2826 309.2862 -12246.6025 -161.8763 456430.0692 -23.1222 -23.3588 SMD 2966000 -22.9313 -6.30048 -24.2255 0 0 -3.92784 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2966000 -11982.5 -91.4283 159.749 -91.4283 -11458.8 55.5705 167.227 55.129 -13510.4 GPRESSURE: 2966000 483.191 1.30977 -93.6116 120.229 788.301 -73.4985 -47.5656 5.01347 -1298.77 PRESSAVG: 2966000 814.753 -61.157 -28.3464 -61.157 462.593 18.8489 -20.59 18.774 -1231.74 GPRESSAVG: 2966000 817.688 -63.9811 -28.3391 -76.1124 466.124 8.99643 -4.01364 13.4997 -1232.49 TIMING: 2966000 CPU: 69003.3, 0.0232044/step Wall: 69003.3, 0.0232044/step, 19.5561 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2966000 6335.2366 12250.3231 5102.5848 259.8654 -113183.0318 983.6375 2.3156 0.0000 35229.7034 -53019.3655 308.6608 -88249.0689 -52827.6887 308.9454 -12317.2237 -9.0911 456508.3407 15.2031 17.1086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2966000 WRITING COORDINATES TO DCD FILE AT STEP 2966000 WRITING COORDINATES TO RESTART FILE AT STEP 2966000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2966000 FINISHED WRITING RESTART VELOCITIES SMD 2966100 -22.838 -6.43692 -24.4598 0 -0 12.2862 PRESSURE: 2966100 -11444.3 67.2939 -15.3816 67.2939 -11831.2 -40.8343 -34.6404 -31.8615 -13119.5 GPRESSURE: 2966100 648.926 272.932 -26.2481 92.2666 508.986 -201.27 -76.8278 27.3758 -1072.84 PRESSAVG: 2966100 780.102 -126.994 89.8902 -126.994 512.773 -115.707 82.9016 -113.834 -1291 GPRESSAVG: 2966100 780.655 -139.913 101.943 -119.607 513.12 -113.383 78.3861 -103.784 -1286.68 ENERGY: 2966100 6311.8369 12351.0581 5079.4948 255.7278 -113499.7318 1399.0420 1.9736 0.0000 35069.4914 -53031.1073 307.2571 -88100.5987 -52851.8329 308.3301 -12131.6600 28.3581 456205.9799 0.6258 2.3662 SMD 2966200 -22.5456 -7.20402 -24.7198 0 -0 30.2781 PRESSURE: 2966200 -11325.8 -141.649 -117.045 -141.649 -11691.3 47.2254 -135.592 55.4926 -13505.6 GPRESSURE: 2966200 900.692 -73.648 -5.30394 -194.697 367.875 133.629 142.426 24.2458 -1485.35 PRESSAVG: 2966200 825.078 -83.1466 62.0896 -83.1466 468.941 -9.72117 39.3104 1.14003 -1315.48 GPRESSAVG: 2966200 816.956 -69.5746 57.3806 -93.21 473.048 -14.9164 37.3627 2.80481 -1317.67 ENERGY: 2966200 6316.3993 12258.1795 5047.3765 260.4886 -112987.6964 1056.7381 2.4619 0.0000 35073.9937 -52972.0589 307.2965 -88046.0526 -52785.7953 308.6770 -12174.2133 -72.2603 456991.9972 -7.1534 -9.2228 SMD 2966300 -22.1486 -6.92859 -24.9201 0 -0 44.127 PRESSURE: 2966300 -10997.9 -60.6474 -237.867 -60.6474 -11609.6 -71.3669 -247.089 -63.7274 -13364.8 GPRESSURE: 2966300 1273.1 -114.635 40.3028 -188.873 891.071 -68.4165 -89.8244 -12.5163 -1116.23 PRESSAVG: 2966300 859.149 -131.729 57.306 -131.729 458.007 -53.129 45.1032 -42.6981 -1337.47 GPRESSAVG: 2966300 868.653 -138.152 63.5942 -113.432 453.655 -50.7824 34.7567 -42.0089 -1348.98 ENERGY: 2966300 6431.6487 12240.0095 5047.0622 247.8071 -113200.7010 1189.7820 2.1619 0.0000 35058.1523 -52984.0772 307.1577 -88042.2295 -52810.4611 308.1226 -11990.7872 349.3168 455313.1725 -6.7709 -8.8913 SMD 2966400 -22.2359 -6.58697 -24.4937 0 -0 14.4335 PRESSURE: 2966400 -11436.7 -134.574 56.5755 -134.574 -12006 -420.195 40.3466 -418.353 -13005.4 GPRESSURE: 2966400 568.677 116.605 209.259 -132.483 273.84 -312.101 269.116 -401.545 -989.813 PRESSAVG: 2966400 880.852 -89.0704 35.2165 -89.0704 528.295 -61.6735 22.6261 -59.2437 -1408.91 GPRESSAVG: 2966400 870.968 -81.7029 25.4829 -108.352 524.377 -48.6826 31.6911 -67.7513 -1395.07 ENERGY: 2966400 6400.7461 12509.8384 5073.2208 249.4631 -113411.9327 1133.3565 2.7627 0.0000 35062.1633 -52980.3818 307.1929 -88042.5452 -52805.9160 308.5786 -12149.3507 -49.0988 455617.9723 0.0789 0.0921 SMD 2966500 -22.5385 -6.45228 -24.5663 0 -0 19.4033 PRESSURE: 2966500 -11259.2 -424.526 25.3401 -424.526 -11757.3 33.5881 19.3915 32.3956 -13852.2 GPRESSURE: 2966500 532.529 -306.368 -128.004 -293.609 493.457 -42.3283 -162.717 70.4703 -1600.48 PRESSAVG: 2966500 936.665 -145.997 68.7345 -145.997 409.62 95.4495 56.6055 94.2694 -1357.44 GPRESSAVG: 2966500 936.558 -146.585 68.3688 -127.896 416.672 87.5111 52.5468 95.9543 -1361.47 ENERGY: 2966500 6333.2076 12337.5347 5000.4126 262.8667 -113546.4311 1227.0191 3.0024 0.0000 35302.3022 -53080.0857 309.2968 -88382.3879 -52888.7044 309.3171 -12289.5606 -191.4989 456221.6425 -3.7167 -2.7457 SMD 2966600 -22.5357 -6.64862 -24.3907 0 -0 7.13473 PRESSURE: 2966600 -11580.6 -41.4056 66.1039 -41.4056 -11790.9 262.873 61.8034 258.772 -14086.7 GPRESSURE: 2966600 772.945 -34.6175 -20.4694 68.0643 470.087 195.237 82.7089 187.629 -1659.44 PRESSAVG: 2966600 812.993 -141.365 77.3712 -141.365 520.579 53.9727 74.016 49.8525 -1302.02 GPRESSAVG: 2966600 815.447 -136.731 76.6428 -156.391 526.837 50.1157 69.37 50.1773 -1299.57 ENERGY: 2966600 6370.2937 12260.3888 5082.1152 261.7058 -113529.5635 1193.5682 2.7881 0.0000 35359.9059 -52998.7978 309.8015 -88358.7037 -52812.9601 309.3429 -12486.0556 -138.8037 456444.7558 10.5163 14.2377 SMD 2966700 -22.412 -6.63978 -24.3788 0 -0 6.23831 PRESSURE: 2966700 -11349.7 -235.893 -24.0105 -235.893 -11589.6 264.033 -31.8524 261.512 -13296.9 GPRESSURE: 2966700 789.506 -115.41 -94.2599 -267.986 587.285 233.825 150.915 199.663 -902.608 PRESSAVG: 2966700 757.547 -235.611 -32.1881 -235.611 680.446 110.629 -39.4863 110.422 -1477.08 GPRESSAVG: 2966700 764.884 -240.354 -30.4946 -221.55 680.574 112.168 -31.3862 100.321 -1476.19 ENERGY: 2966700 6432.4294 12359.9554 5031.9314 235.9951 -113819.9649 1459.8219 1.8907 0.0000 35243.1703 -53054.7707 308.7787 -88297.9410 -52876.2271 309.8941 -12078.7609 158.0611 455449.2644 -13.0282 -10.2454 SMD 2966800 -22.3494 -6.64362 -24.7984 0 -0 35.3246 PRESSURE: 2966800 -11734.6 -249.786 -62.1189 -249.786 -11660.5 -23.2328 -77.2185 -25.4338 -13792.5 GPRESSURE: 2966800 573.62 -326.587 -187.662 -104.025 665.964 -43.4586 -135.606 81.0828 -1295.26 PRESSAVG: 2966800 728.132 -176.65 25.8527 -176.65 692.399 50.2301 13.4921 47.1671 -1345.51 GPRESSAVG: 2966800 724.359 -173.473 29.6196 -190.319 689.332 38.8254 -2.85079 65.4745 -1341.36 ENERGY: 2966800 6470.9691 12195.0896 5050.8691 236.4193 -113721.3298 1336.8346 1.7706 0.0000 35376.0594 -53053.3181 309.9430 -88429.3775 -52873.0483 309.4482 -12395.8732 -18.5584 455741.5242 25.0077 24.1102 SMD 2966900 -22.2338 -6.48729 -25.0266 0 -0 51.1055 PRESSURE: 2966900 -11463.2 -297.489 125.569 -297.489 -11540.5 41.8205 110.759 37.2339 -13794.7 GPRESSURE: 2966900 619.638 -185.588 -113.968 -217.682 543.645 -5.33053 -121.241 121.963 -1335.48 PRESSAVG: 2966900 659.179 -173.498 -48.506 -173.498 670.405 51.0313 -65.194 47.1334 -1298.31 GPRESSAVG: 2966900 652.266 -172.386 -47.2269 -163.842 664.944 63.3043 -60.937 39.8459 -1297.23 ENERGY: 2966900 6450.7582 12328.1114 5050.1882 239.0617 -113268.6935 1116.7808 3.1796 0.0000 35063.5206 -53017.0930 307.2048 -88080.6137 -52833.4133 308.7409 -12266.1494 -57.3991 455468.1940 10.4232 6.6598 SMD 2967000 -22.4091 -6.18027 -24.898 0 -0 42.101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2967000 -11206.9 -15.321 -148.662 -15.321 -11318 -186.233 -169.171 -186.081 -13358.1 GPRESSURE: 2967000 901.671 -36.2791 -198.474 -13.4514 535.527 -257.718 -215.824 14.2899 -1198.02 PRESSAVG: 2967000 698.619 -214.754 -77.118 -214.754 530.135 -28.1848 -95.2371 -28.4338 -1241.92 GPRESSAVG: 2967000 701.886 -222.385 -73.5298 -213.863 532.334 -28.0967 -91.7763 -27.0232 -1252.83 TIMING: 2967000 CPU: 69026.6, 0.0232601/step Wall: 69026.6, 0.0232601/step, 19.5966 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2967000 6450.2152 12377.6558 5031.1654 210.8625 -113392.2824 1106.3841 2.3974 0.0000 35225.8337 -52987.7682 308.6268 -88213.6019 -52809.0057 309.6059 -11960.9980 79.7253 455355.3488 -4.3884 -6.2039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2967000 WRITING COORDINATES TO DCD FILE AT STEP 2967000 WRITING COORDINATES TO RESTART FILE AT STEP 2967000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2967000 FINISHED WRITING RESTART VELOCITIES SMD 2967100 -22.7013 -6.06317 -24.416 0 -0 8.54619 PRESSURE: 2967100 -11443.7 -380.665 -210.397 -380.665 -11663.4 -327.261 -230.297 -333.08 -13482.2 GPRESSURE: 2967100 803.912 -106.213 -313.825 -124.44 334.341 114.001 -182.68 -38.3601 -1114.46 PRESSAVG: 2967100 854.66 -172.116 -62.6395 -172.116 544.106 -123.806 -82.7188 -126.198 -1313.04 GPRESSAVG: 2967100 861.617 -173.423 -72.0085 -158.095 540.029 -123.837 -73.2671 -130.55 -1313.79 ENERGY: 2967100 6350.0298 12352.8487 5080.1039 232.6748 -113598.1327 1209.9811 4.5890 0.0000 35266.3099 -53101.5954 308.9815 -88367.9053 -52907.9123 309.3235 -12196.4403 7.9306 454339.5435 28.5768 29.2848 SMD 2967200 -22.8449 -5.96162 -24.2603 0 0 -2.34419 PRESSURE: 2967200 -11028.3 -521.986 -143.765 -521.986 -11705.1 -449.073 -153.305 -455.289 -13472.9 GPRESSURE: 2967200 1058.08 -364.571 -135.246 -452.922 437.886 -257.021 48.0385 -88.8057 -912.794 PRESSAVG: 2967200 731.948 -202.694 19.1937 -202.694 469.036 26.007 -1.05401 18.5866 -1278.76 GPRESSAVG: 2967200 727.304 -202.035 18.2329 -220.221 467.967 26.7594 -5.702 20.8736 -1272.63 ENERGY: 2967200 6433.3169 12332.2639 5047.6513 234.6825 -113362.2768 1215.1749 4.2084 0.0000 35004.6640 -53090.3148 306.6891 -88094.9788 -52913.1254 308.3491 -12068.7705 194.3903 454983.2614 -25.9239 -25.7859 SMD 2967300 -22.9845 -6.00223 -24.6258 0 -0 22.9861 PRESSURE: 2967300 -11466.1 -261.546 -191.444 -261.546 -11302.4 42.5114 -191.013 41.9801 -13694.2 GPRESSURE: 2967300 471.751 8.13454 -18.3135 -243.745 689.95 65.6573 -255.339 155.968 -1290.22 PRESSAVG: 2967300 674.306 -195.823 -46.8405 -195.823 665.773 -92.8543 -52.9405 -94.1564 -1329.78 GPRESSAVG: 2967300 665.644 -205.428 -48.3018 -205.22 668.662 -99.5807 -55.1553 -88.6105 -1325.75 ENERGY: 2967300 6467.4531 12344.3280 4998.7335 262.9149 -113548.6858 1334.5160 2.7854 0.0000 35134.6205 -53003.3344 307.8277 -88137.9549 -52823.3334 308.5188 -12154.2300 -42.8404 454921.1215 3.4337 2.8533 SMD 2967400 -23.3787 -6.36628 -25.2342 0 -0 65.1821 PRESSURE: 2967400 -11231.7 -408.966 -42.0796 -408.966 -11528.6 292.825 -44.9892 290.976 -13698.6 GPRESSURE: 2967400 833.838 -240.373 -58.7235 -411.919 441.389 224.537 33.4817 251.836 -1519.94 PRESSAVG: 2967400 646.227 -164.54 -75.5862 -164.54 582.67 -5.43689 -73.668 -6.61362 -1257.64 GPRESSAVG: 2967400 652.211 -152.936 -70.4958 -160.592 594.026 1.96608 -77.8962 -15.1018 -1264.79 ENERGY: 2967400 6383.7566 12209.0348 5054.7820 257.9984 -113355.0183 1138.2730 2.1430 0.0000 35242.2113 -53066.8193 308.7703 -88309.0305 -52872.5354 309.6245 -12152.9697 -81.5700 455615.0466 -9.5812 -6.1834 SMD 2967500 -23.3724 -6.37317 -24.8699 0 -0 39.8032 PRESSURE: 2967500 -11361.9 -586.244 203.163 -586.244 -11607.3 -323.114 205.808 -320.284 -13596.6 GPRESSURE: 2967500 910.477 -493.025 111.293 -433.996 544.575 -373.043 158.765 -298.291 -1285.26 PRESSAVG: 2967500 681.924 -163.086 26.477 -163.086 517.821 -178.56 24.1859 -176.894 -1267.13 GPRESSAVG: 2967500 693.635 -160.882 24.258 -160.373 510.927 -175.483 29.6596 -179.809 -1263.31 ENERGY: 2967500 6398.4481 12386.9316 5035.4122 252.9028 -113546.3775 1130.8311 2.3405 0.0000 35221.6751 -53117.8360 308.5904 -88339.5111 -52930.5772 309.5153 -12188.6280 56.5958 454140.3042 -22.4604 -19.5825 SMD 2967600 -22.761 -6.19235 -24.5167 0 -0 15.1964 PRESSURE: 2967600 -11474.7 -169.662 146.117 -169.662 -11251.6 123.445 154.04 134.64 -13376.6 GPRESSURE: 2967600 889.76 -284.107 -14.3762 -296.197 808.373 88.6454 -0.554739 -9.97936 -1000.17 PRESSAVG: 2967600 799.481 -149.491 62.6604 -149.491 526.369 -90.6867 68.3489 -82.9714 -1292.38 GPRESSAVG: 2967600 795.119 -146.972 68.731 -152.291 527.702 -95.6258 69.7653 -76.4497 -1289.52 ENERGY: 2967600 6352.0708 12309.2811 5107.5001 236.9514 -113455.2788 1009.5162 1.9080 0.0000 35362.5488 -53075.5023 309.8247 -88438.0511 -52880.8973 308.9602 -12034.2797 232.6536 453731.9927 11.1570 11.0994 SMD 2967700 -22.7399 -6.01248 -24.1646 0 0 -9.33899 PRESSURE: 2967700 -11969.5 -288.353 11.2702 -288.353 -11773.3 150.281 26.1947 154.383 -13710.4 GPRESSURE: 2967700 427.226 -272.086 -24.7152 -194.374 361.426 30.5142 -110.668 89.9655 -1449.24 PRESSAVG: 2967700 724.839 -209.113 11.431 -209.113 586.824 -4.65328 19.4328 4.62294 -1259.93 GPRESSAVG: 2967700 726.675 -217.326 13.801 -203.448 586.566 -7.55828 9.57592 7.66925 -1265.38 ENERGY: 2967700 6457.1421 12311.2090 5028.9974 258.9961 -113345.1732 1067.3840 2.3153 0.0000 35170.8709 -53048.2583 308.1453 -88219.1292 -52860.4537 309.9206 -12484.4035 -220.1948 454686.0892 17.2459 15.9549 SMD 2967800 -22.6581 -5.87032 -23.9416 0 0 -24.8986 PRESSURE: 2967800 -11886.2 -146.258 27.1053 -146.258 -12117.8 55.456 31.5052 55.9538 -13814.5 GPRESSURE: 2967800 580.438 -130.297 -29.6025 -160.048 263.734 113.636 91.7504 -88.8204 -1538.17 PRESSAVG: 2967800 702.576 -155.662 48.9157 -155.662 498.263 -34.4047 58.4475 -31.2478 -1283.4 GPRESSAVG: 2967800 697.636 -148.305 36.2005 -156.69 492.713 -26.6402 68.6184 -37.2653 -1283.7 ENERGY: 2967800 6509.6659 12378.2449 5093.2568 252.4150 -113478.4692 1216.9971 1.4021 0.0000 34971.3822 -53055.1052 306.3975 -88026.4875 -52879.4175 309.4237 -12606.1991 -231.3326 455288.3987 -27.5189 -31.1179 SMD 2967900 -23.1543 -5.88429 -24.7212 0 -0 29.1936 PRESSURE: 2967900 -11574.2 -186.006 90.9448 -186.006 -11776.9 248.926 100.914 238.641 -14124 GPRESSURE: 2967900 807.077 -15.5822 -13.1744 42.2611 561.017 63.7592 70.5503 175.86 -1553.68 PRESSAVG: 2967900 914.998 -182.532 -39.2994 -182.532 457.797 64.3357 -31.134 58.8215 -1270.91 GPRESSAVG: 2967900 906.238 -190.361 -40.0522 -176.887 457.129 47.9632 -21.0132 63.1492 -1266.46 ENERGY: 2967900 6391.9578 12112.2815 5065.0438 238.3703 -113462.4221 1181.1704 1.5197 0.0000 35535.5164 -52936.5623 311.3401 -88472.0787 -52743.1733 309.9003 -12491.7202 -61.8623 456057.2048 33.9612 32.3024 SMD 2968000 -22.9569 -6.337 -24.8731 0 -0 39.6775 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2968000 -10957.9 -453.322 311.309 -453.322 -11119.9 164.727 323.915 146.095 -13274.7 GPRESSURE: 2968000 1005.59 -286.015 155.32 -194.309 940.449 81.4897 153.059 172.017 -1260.46 PRESSAVG: 2968000 790.668 -148.733 75.4265 -148.733 513.352 5.09362 86.1002 -9.35745 -1335.7 GPRESSAVG: 2968000 797.874 -152.293 77.0896 -151.52 521.129 10.0422 76.0054 -16.9572 -1348.9 TIMING: 2968000 CPU: 69049.8, 0.023262/step Wall: 69049.8, 0.023262/step, 19.5918 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2968000 6283.3617 12242.0294 5116.2164 220.3465 -113367.3752 1165.9712 3.2194 0.0000 35482.9656 -52853.2648 310.8797 -88336.2304 -52663.8791 309.9012 -11784.1667 228.5258 456153.2813 -10.5605 -9.9645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2968000 WRITING COORDINATES TO DCD FILE AT STEP 2968000 WRITING COORDINATES TO RESTART FILE AT STEP 2968000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2968000 FINISHED WRITING RESTART VELOCITIES SMD 2968100 -22.726 -6.09141 -24.7242 0 -0 29.263 PRESSURE: 2968100 -11428.3 -336.16 274.278 -336.16 -12001.1 -148.404 283.546 -159.351 -12871.1 GPRESSURE: 2968100 816.231 -123.011 117.698 -125.208 539.752 -76.9674 69.2607 -225.042 -590.76 PRESSAVG: 2968100 806.104 -214.157 -59.5835 -214.157 504.578 38.0325 -48.9929 23.9438 -1379.78 GPRESSAVG: 2968100 804.423 -202.327 -48.6547 -223.21 503.831 45.3801 -60.5992 26.0504 -1375.09 ENERGY: 2968100 6411.1321 12292.9195 5071.6194 249.5556 -113332.8632 1169.0629 2.2849 0.0000 35326.1388 -52810.1500 309.5057 -88136.2889 -52621.1715 309.3673 -12100.1668 255.0742 455372.2546 -23.0339 -22.2782 SMD 2968200 -22.6457 -6.46614 -24.886 0 -0 40.4396 PRESSURE: 2968200 -11448.6 -276.185 -92.7938 -276.185 -12052.6 91.2398 -73.4182 90.7697 -14250.2 GPRESSURE: 2968200 561.264 -62.6367 -6.97405 -54.3089 359.043 -26.7539 10.0166 92.2929 -1656.78 PRESSAVG: 2968200 786.959 -135.176 69.2576 -135.176 523.915 8.25377 85.0659 -0.858804 -1314.07 GPRESSAVG: 2968200 787.289 -142.39 62.8511 -119.225 514.279 1.67061 100.562 1.36119 -1306.45 ENERGY: 2968200 6395.8289 12321.1432 5064.4766 251.1106 -113324.9862 1155.4863 1.8123 0.0000 35352.9795 -52782.1487 309.7408 -88135.1283 -52591.4376 309.9342 -12583.8153 -245.4923 456173.4885 -1.0651 -1.6261 LDB: ============= START OF LOAD BALANCING ============== 69098.9 LDB: ============== END OF LOAD BALANCING =============== 69098.9 SMD 2968300 -22.8946 -6.67782 -25.3289 0 -0 71.139 PRESSURE: 2968300 -11895.3 -539.851 -343.994 -539.851 -11919.2 -169.04 -347.283 -176.15 -13971.6 GPRESSURE: 2968300 173.342 -226.879 -266.055 -431.639 12.4037 -93.7977 -63.8698 -168.394 -1858.03 PRESSAVG: 2968300 858.086 -118.043 -50.3738 -118.043 559.73 -35.8716 -37.4777 -41.9038 -1403.94 GPRESSAVG: 2968300 855.58 -115.797 -48.5338 -131.401 553.545 -26.6546 -27.7693 -42.454 -1408.22 ENERGY: 2968300 6428.5259 12393.4442 5038.0153 258.9504 -113108.8410 1020.0130 0.6894 0.0000 35126.8181 -52842.3849 307.7593 -87969.2029 -52656.7143 309.6302 -12595.3711 -557.4267 457029.8857 4.6247 0.3009 LDB: ============= START OF LOAD BALANCING ============== 69101.3 LDB: TIME 69101.3 LOAD: AVG 1.54153 MAX 1.60087 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25779 LDB: TIME 69101.3 LOAD: AVG 1.54153 MAX 1.60087 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25779 LDB: ============== END OF LOAD BALANCING =============== 69101.3 SMD 2968400 -22.8002 -6.05832 -24.9284 0 -0 43.2466 PRESSURE: 2968400 -11341 -372.267 -102.882 -372.267 -11076.6 -114.044 -104.305 -114.158 -13481.3 GPRESSURE: 2968400 742.905 -317.815 -9.44968 -87.2776 820.56 -30.6096 -98.9414 26.4088 -1345.79 PRESSAVG: 2968400 772.802 -104.822 -38.0058 -104.822 544.443 -143.062 -43.8856 -145.802 -1293.4 GPRESSAVG: 2968400 768.45 -105.599 -35.3194 -102.487 555.159 -137.979 -63.1354 -152.43 -1295.78 ENERGY: 2968400 6352.4857 12319.6110 5044.5191 250.7828 -113173.7572 1090.2620 1.5692 0.0000 35247.4987 -52867.0286 308.8167 -88114.5272 -52679.9235 309.3964 -11966.3017 72.5587 456326.6588 7.9477 9.2761 SMD 2968500 -22.6646 -6.01632 -24.6816 0 -0 26.0265 PRESSURE: 2968500 -11024.1 -546.375 -36.8746 -546.375 -11750.3 -209.935 -35.6254 -205.513 -13911 GPRESSURE: 2968500 838.519 -428.983 -67.1959 -409.517 360.582 140.465 31.3187 -52.8484 -1624.35 PRESSAVG: 2968500 868.906 -70.0652 36.9805 -70.0652 555.954 -12.2505 30.6204 -9.74681 -1475.94 GPRESSAVG: 2968500 869.712 -61.9989 35.9946 -66.3725 558.353 -24.0457 31.5735 -0.147744 -1471.06 ENERGY: 2968500 6273.7368 12449.0232 4982.6089 242.8212 -113222.4796 1094.5996 1.8689 0.0000 35348.6856 -52829.1353 309.7032 -88177.8210 -52638.6222 309.9605 -12228.4776 -141.7497 456178.9189 -17.0278 -14.3324 SMD 2968600 -22.8023 -5.82894 -24.5086 0 -0 13.9365 PRESSURE: 2968600 -10999.7 -192.118 1.50231 -192.118 -11502.3 -124.927 0.650226 -113.599 -13523.9 GPRESSURE: 2968600 726.695 -83.1986 100.278 34.2717 495.912 156.03 86.6448 138.343 -1423.45 PRESSAVG: 2968600 842.396 -124.979 -2.70821 -124.979 682.106 -92.8844 -4.34579 -87.212 -1487.21 GPRESSAVG: 2968600 844.23 -124.31 -10.7455 -132.918 675.407 -95.7103 -0.364564 -93.317 -1484.89 ENERGY: 2968600 6360.8116 12367.1010 5052.8647 261.1945 -113337.4712 1192.4970 1.8689 0.0000 35334.1036 -52767.0299 309.5754 -88101.1335 -52571.9259 310.4475 -12008.6220 -66.9479 456482.1110 12.4324 11.5812 SMD 2968700 -22.2739 -5.96458 -24.0057 0 0 -21.0724 PRESSURE: 2968700 -11121.8 -285.817 273.938 -285.817 -12049.7 -417.437 276.23 -407.004 -13843 GPRESSURE: 2968700 950.98 -14.0842 128.154 21.0748 251.321 -6.80553 67.4511 -328.809 -1679.64 PRESSAVG: 2968700 817.025 -43.6434 17.7741 -43.6434 516.245 -123.572 21.491 -110.37 -1356.03 GPRESSAVG: 2968700 822.091 -54.9205 13.6629 -40.6012 519.748 -113.787 21.9724 -104.994 -1361.19 ENERGY: 2968700 6416.6395 12215.2115 5062.2320 256.3089 -113256.2914 1063.8659 2.0273 0.0000 35397.3849 -52842.6214 310.1299 -88240.0063 -52652.1986 310.4483 -12338.1823 -159.1126 456444.9047 -7.5853 -6.4498 SMD 2968800 -22.254 -5.91269 -23.902 0 0 -28.35 PRESSURE: 2968800 -11513.3 254.775 437.7 254.775 -11584.7 53.3609 435.413 61.807 -14078 GPRESSURE: 2968800 696.299 132.736 385.892 112.479 584.14 -66.7996 285.846 245.137 -1795.29 PRESSAVG: 2968800 815.101 -26.0139 102.456 -26.0139 508.855 -26.9328 102.096 -15.9109 -1414 GPRESSAVG: 2968800 820.925 -21.6829 108.057 -25.0002 512.512 -34.0293 101.937 -22.9882 -1413.27 ENERGY: 2968800 6396.0997 12355.1210 5043.6801 239.1447 -113409.4369 1151.6885 1.4912 0.0000 35427.1486 -52795.0631 310.3906 -88222.2117 -52612.8770 309.9892 -12392.0085 -171.6155 456094.0047 -30.0163 -26.6095 SMD 2968900 -22.1042 -5.61976 -23.7527 0 0 -38.7933 PRESSURE: 2968900 -11201.9 -212.116 287.593 -212.116 -11365.5 106.438 284.261 110.401 -13398.4 GPRESSURE: 2968900 1176.35 -73.3415 144.16 -83.0562 833.688 -40.7547 96.5255 50.4963 -1130.47 PRESSAVG: 2968900 868.399 -136.92 121.418 -136.92 516.793 -36.2624 117.771 -30.3879 -1336.42 GPRESSAVG: 2968900 864.618 -135.529 112.552 -143.427 514.596 -34.6546 111.782 -21.9794 -1326.39 ENERGY: 2968900 6370.1415 12205.3476 5102.2522 249.8882 -113621.6967 1503.3718 1.7123 0.0000 35417.1127 -52771.8704 310.3027 -88188.9831 -52582.8888 310.7459 -11988.5772 293.1892 454968.9151 16.2577 17.6067 SMD 2969000 -22.257 -5.74444 -23.517 0 0 -55.2368 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2969000 -11931.2 33.4962 201.269 33.4962 -11886.6 -80.808 199.42 -73.7489 -14074.9 GPRESSURE: 2969000 555.86 -156.114 178.689 -67.5123 492.086 -28.1382 100.485 79.7674 -1642.62 PRESSAVG: 2969000 878.145 -43.8832 69.7753 -43.8832 567.043 -132.856 71.545 -130.087 -1429.81 GPRESSAVG: 2969000 877.129 -41.5783 82.2437 -35.924 565.617 -129.038 80.2797 -134.011 -1431.01 TIMING: 2969000 CPU: 69073.2, 0.0234184/step Wall: 69073.2, 0.0234184/step, 19.717 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2969000 6371.6840 12444.3782 5072.7933 257.5127 -113386.5800 1114.8215 1.2861 0.0000 35249.8107 -52874.2935 308.8369 -88124.1042 -52690.2642 309.7740 -12630.8906 -198.2255 455758.9142 5.1273 3.9128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2969000 WRITING COORDINATES TO DCD FILE AT STEP 2969000 WRITING COORDINATES TO RESTART FILE AT STEP 2969000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2969000 FINISHED WRITING RESTART VELOCITIES SMD 2969100 -22.7449 -5.94602 -23.6577 0 0 -45.5302 PRESSURE: 2969100 -11838.7 129.524 493.087 129.524 -12013.1 -248.729 481.045 -233.49 -13119.5 GPRESSURE: 2969100 372.034 35.4721 546.95 63.9748 474.462 -270.97 500.644 -148.949 -982.355 PRESSAVG: 2969100 619.706 -62.6936 139.101 -62.6936 653.739 -38.0089 131.513 -30.7632 -1335 GPRESSAVG: 2969100 624.391 -72.2307 140.649 -68.4374 656.436 -38.7471 126.205 -37.6026 -1343.24 ENERGY: 2969100 6369.4391 12301.7929 5041.7312 239.5218 -113142.1878 938.8305 1.7007 0.0000 35424.4326 -52824.7391 310.3668 -88249.1717 -52639.9718 309.6587 -12323.7704 -45.2864 456892.3849 -20.5173 -20.8053 SMD 2969200 -23.084 -6.19231 -24.4083 0 -0 6.54847 PRESSURE: 2969200 -11757.1 106.491 303.624 106.491 -12040.9 -92.5149 301.771 -76.4529 -13200.9 GPRESSURE: 2969200 291.738 -36.2204 147.173 -93.5323 208.172 -112.373 -23.1438 -40.0281 -1031.87 PRESSAVG: 2969200 601.583 6.30632 54.1805 6.30632 552.481 -28.3397 47.2877 -11.9482 -1173.18 GPRESSAVG: 2969200 600.196 13.8829 53.2414 11.2583 540.755 -33.97 60.3265 -6.97784 -1182 ENERGY: 2969200 6470.6615 12282.8468 5087.5496 247.9911 -113339.7146 1063.4709 1.1068 0.0000 35337.1340 -52848.9539 309.6020 -88186.0879 -52673.9049 310.5057 -12332.9608 -177.3213 457022.5546 -6.3732 -13.6817 SMD 2969300 -22.9233 -6.59756 -24.4174 0 -0 7.11552 PRESSURE: 2969300 -11988.6 47.5965 226.897 47.5965 -11579.3 40.8033 224.728 54.3337 -13870.6 GPRESSURE: 2969300 490.799 1.64722 66.0812 -38.1578 520.309 99.8509 22.331 56.0011 -1336.44 PRESSAVG: 2969300 598.53 -12.5089 176.674 -12.5089 589.9 38.6306 174.106 54.3097 -1203.97 GPRESSAVG: 2969300 601.678 -13.4058 177.686 -4.59376 595.898 44.8878 155.856 52.2653 -1197.97 ENERGY: 2969300 6447.1640 12263.8383 5042.3385 271.3368 -113311.0769 1097.0403 1.0904 0.0000 35262.0078 -52926.2607 308.9438 -88188.2685 -52745.5698 309.9024 -12479.5019 -108.4439 456307.5984 -5.1795 -0.1331 SMD 2969400 -22.5253 -6.58249 -24.4862 0 -0 11.8222 PRESSURE: 2969400 -11438.7 23.3301 265.533 23.3301 -10998.6 90.8196 260.659 90.9741 -13066.3 GPRESSURE: 2969400 707.993 14.4 98.2297 -27.2096 1062.35 -19.1756 127.666 8.8399 -816.904 PRESSAVG: 2969400 624.879 -165.374 131.741 -165.374 543.302 103.496 130.868 110.955 -1240.09 GPRESSAVG: 2969400 620.491 -165.784 131.136 -169.761 546.424 102.488 136.445 107.768 -1240.52 ENERGY: 2969400 6366.1897 12294.2968 5027.0472 244.0150 -113272.4969 1165.3372 1.6718 0.0000 35247.3660 -52926.5731 308.8155 -88173.9392 -52740.9555 308.9084 -11834.5179 317.8139 456023.9126 -23.9710 -24.5342 SMD 2969500 -22.4892 -6.8369 -24.0739 0 0 -16.8937 PRESSURE: 2969500 -11291.6 -429.135 259.436 -429.135 -11878.6 -235.825 264.05 -225.963 -13447.6 GPRESSURE: 2969500 770.401 -286.461 -34.5928 -348.109 361.159 -359.668 200.163 -207.184 -1356.77 PRESSAVG: 2969500 633.582 -198.015 163.128 -198.015 556.161 32.8253 161.294 38.617 -1170.63 GPRESSAVG: 2969500 624.009 -194.923 163.731 -191.825 565.385 34.2872 157.961 45.2054 -1174.11 ENERGY: 2969500 6365.3115 12358.0556 5033.9884 247.2748 -112977.7248 972.0167 1.5221 0.0000 35209.4614 -52790.0943 308.4834 -87999.5556 -52608.1344 308.4350 -12205.9679 -75.0697 456494.7188 6.3700 5.0958 SMD 2969600 -22.8286 -6.71387 -24.2065 0 0 -7.74957 PRESSURE: 2969600 -11784.5 -465.889 -101.446 -465.889 -11887.3 -52.9857 -99.5224 -44.455 -12925 GPRESSURE: 2969600 731.057 -224.711 -254.52 -276.278 369.154 -157.215 -124.02 -62.277 -875.461 PRESSAVG: 2969600 692.995 -167.224 140.093 -167.224 466.01 83.8546 142.523 90.3862 -1196.4 GPRESSAVG: 2969600 699.671 -168.494 137.922 -174.483 461.727 82.8377 148.595 80.9068 -1186.99 ENERGY: 2969600 6398.2028 12281.3300 5057.2551 256.7695 -113623.5765 1402.9312 1.6097 0.0000 35389.2626 -52836.2156 310.0587 -88225.4782 -52648.7846 309.5722 -12198.9367 74.9167 455441.6882 -12.4664 -8.5312 SMD 2969700 -23.1161 -6.09665 -24.0348 0 0 -19.743 PRESSURE: 2969700 -11759.9 79.3789 216.544 79.3789 -11286.8 305.832 221.629 312.084 -13336.3 GPRESSURE: 2969700 251.947 126.611 141.418 -73.5947 585.568 193.142 203.58 236.745 -1059.09 PRESSAVG: 2969700 657.828 -154.459 42.4099 -154.459 527.146 72.8134 44.4802 84.554 -1126.4 GPRESSAVG: 2969700 661.418 -151.024 42.4937 -152.76 520.311 75.7047 41.8745 102.231 -1131.73 ENERGY: 2969700 6319.0044 12313.6866 5105.1667 271.7917 -113366.0113 1239.3946 1.4381 0.0000 35252.8201 -52862.7090 308.8633 -88115.5291 -52674.7866 309.7569 -12127.6557 -73.8582 456088.9208 19.5240 16.6652 SMD 2969800 -22.6265 -5.93253 -24.0672 0 0 -17.5671 PRESSURE: 2969800 -11664.4 -506.739 -83.7545 -506.739 -11420.6 426.793 -70.1069 425.932 -13170 GPRESSURE: 2969800 489.329 -208.135 142.858 -119.159 571.959 420.902 120.178 212.548 -1043.47 PRESSAVG: 2969800 692.429 -89.1751 69.6486 -89.1751 545.45 197.663 80.623 204.325 -1262.36 GPRESSAVG: 2969800 685.606 -88.3358 66.111 -90.7912 547.122 184.18 79.185 205.773 -1262.85 ENERGY: 2969800 6414.4353 12298.3299 5094.6671 264.7639 -113485.4917 1276.7200 0.8352 0.0000 35273.4489 -52862.2916 309.0440 -88135.7405 -52679.2899 309.7420 -12084.9951 5.9381 455669.1866 -8.1611 -10.0419 SMD 2969900 -23.1516 -6.27113 -23.8133 0 0 -35.274 PRESSURE: 2969900 -11295.7 -354.932 -175.409 -354.932 -11382.3 251.965 -179.119 259.099 -13333.1 GPRESSURE: 2969900 449.3 -43.8347 -67.6491 153.584 593.431 184.301 -176.938 259.841 -1142.02 PRESSAVG: 2969900 592.407 15.4887 55.7405 15.4887 616.746 39.1905 57.4698 42.6069 -1131.63 GPRESSAVG: 2969900 602.091 9.82764 59.5512 13.3608 621.878 46.465 55.4376 40.4957 -1132.77 ENERGY: 2969900 6412.6389 12331.9438 5070.2191 228.3017 -112901.6899 963.1389 1.0526 0.0000 35135.0920 -52759.3028 307.8318 -87894.3948 -52577.4598 309.3567 -12003.6915 -33.0964 456843.4693 25.8405 30.3994 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2970000 -23.1739 -6.17383 -24.1533 0 0 -11.7211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2970000 -11471.2 -68.0164 -31.1282 -68.0164 -11364.1 174.883 -27.9397 179.777 -12881.3 GPRESSURE: 2970000 450.825 -158.324 -28.7637 -182.121 578.597 192.695 -23.4553 135.095 -703.001 PRESSAVG: 2970000 590.941 76.3862 83.198 76.3862 657.254 73.6316 84.0204 75.4076 -1189.16 GPRESSAVG: 2970000 587.816 74.889 83.7502 80.3891 654.034 72.7249 78.9313 62.9893 -1190.38 TIMING: 2970000 CPU: 69096.5, 0.0232662/step Wall: 69096.5, 0.0232662/step, 19.5824 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970000 6375.9511 12280.7500 5008.0487 233.4165 -112956.2665 984.0852 0.8558 0.0000 35303.1169 -52770.0423 309.3040 -88073.1592 -52588.5189 308.9046 -11905.5369 108.8070 457113.4348 19.6784 17.1555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2970000 WRITING COORDINATES TO DCD FILE AT STEP 2970000 WRITING COORDINATES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART VELOCITIES SMD 2970100 -22.7549 -6.37296 -24.447 0 -0 8.6158 PRESSURE: 2970100 -12121.1 224.417 228.27 224.417 -11643.7 -218.346 233.019 -224.621 -13332.5 GPRESSURE: 2970100 383.953 142.138 -64.073 -90.8766 365.169 -29.1407 39.0036 26.6161 -1322.45 PRESSAVG: 2970100 689.132 73.4231 -32.8706 73.4231 497.746 166.271 -26.8096 166.633 -1184.94 GPRESSAVG: 2970100 692.666 70.3092 -29.659 63.1897 496.812 179.564 -17.2828 176.693 -1183.87 ENERGY: 2970100 6457.7271 12273.3314 4989.2201 256.6569 -113022.0949 1067.0304 1.3107 0.0000 35231.2651 -52745.5531 308.6744 -87976.8182 -52561.7483 310.1710 -12365.7500 -191.1100 457905.5507 0.6472 1.8689 SMD 2970200 -22.6065 -6.28537 -24.339 0 -0 1.04098 PRESSURE: 2970200 -11925.1 333.263 50.5388 333.263 -11434.7 -36.2183 59.7036 -47.7982 -13121 GPRESSURE: 2970200 725.191 173.77 -44.0676 16.9325 517.062 68.209 -97.5948 -177.835 -893.38 PRESSAVG: 2970200 671.034 12.4394 -22.4341 12.4394 460.23 116.382 -9.87125 106.73 -1167.29 GPRESSAVG: 2970200 671.947 9.41361 -34.8596 19.3127 461.686 113.649 -5.12192 98.5443 -1162.87 ENERGY: 2970200 6308.3143 12469.6231 5017.6832 254.0053 -113557.4392 1410.8922 1.0606 0.0000 35354.1510 -52741.7094 309.7511 -88095.8604 -52555.7776 310.3986 -12160.2660 116.2908 457768.9967 -12.0101 -9.7441 SMD 2970300 -22.9826 -5.61466 -23.7297 0 0 -41.3592 PRESSURE: 2970300 -11648.4 123.726 421.189 123.726 -11815.3 174.882 437.182 174.223 -13227.4 GPRESSURE: 2970300 794.823 -107.964 253.546 94.8517 577.748 175.843 214.632 70.2092 -1196.45 PRESSAVG: 2970300 636.075 2.43079 53.5373 2.43079 585.053 134.108 64.5622 127.565 -1215.58 GPRESSAVG: 2970300 637.481 3.02779 55.3183 12.4825 580.477 131.542 49.8819 122.352 -1221.06 ENERGY: 2970300 6295.6895 12310.8453 5043.1645 247.3743 -113303.9653 1340.1472 0.7590 0.0000 35365.6934 -52700.2920 309.8522 -88065.9855 -52512.0922 310.1555 -12230.3450 58.7068 458111.1927 1.8483 -1.0348 SMD 2970400 -23.1779 -5.63489 -23.4286 0 0 -62.3507 PRESSURE: 2970400 -11536.5 163.042 170.258 163.042 -11611.5 259.196 191.335 260.761 -13983.7 GPRESSURE: 2970400 748.495 -34.5106 56.1987 145.847 639.129 206.483 199.803 188.646 -1672.14 PRESSAVG: 2970400 769.859 39.7188 83.4449 39.7188 641.476 160.481 101.143 160.174 -1353.7 GPRESSAVG: 2970400 749.855 42.2926 87.3409 31.4537 645.586 153.023 105.11 158.031 -1346.86 ENERGY: 2970400 6336.9241 12326.7381 4997.6516 249.7331 -113283.3465 1178.3313 1.5115 0.0000 35512.8707 -52679.5861 311.1417 -88192.4568 -52495.5898 310.5963 -12377.2446 -94.8391 456650.1185 19.2116 16.1942 SMD 2970500 -22.9862 -5.63052 -23.6493 0 0 -47.0844 PRESSURE: 2970500 -11222.2 460.072 6.12237 460.072 -11811.8 -230.223 21.2757 -217.886 -13227.8 GPRESSURE: 2970500 632.985 240.042 -44.5558 363.466 345.333 -78.7934 45.2245 -7.08995 -1067.64 PRESSAVG: 2970500 725.652 78.7111 63.7868 78.7111 656.782 38.0754 81.4953 49.4914 -1286.75 GPRESSAVG: 2970500 743.556 71.7803 61.2469 78.2921 652.077 42.6768 89.8515 67.5809 -1293.91 ENERGY: 2970500 6415.9602 12371.9858 4982.4059 263.7926 -113326.5801 1287.6478 2.1323 0.0000 35295.3725 -52707.2831 309.2361 -88002.6556 -52522.3805 311.0006 -12087.2461 -29.7726 457110.8459 31.8962 33.9094 SMD 2970600 -23.2146 -5.77414 -23.9991 0 0 -22.8545 PRESSURE: 2970600 -11264.7 355.947 153.265 355.947 -11486.3 363.446 170.352 373.064 -13185.3 GPRESSURE: 2970600 680.9 119.936 134.001 134.951 624.581 27.7058 -6.90493 245.829 -1149.03 PRESSAVG: 2970600 640.27 68.3615 43.1497 68.3615 510.097 171.156 61.0995 180.289 -1212.5 GPRESSAVG: 2970600 635.151 64.4258 48.4992 60.8741 509.104 168.634 50.5131 170.047 -1203.12 ENERGY: 2970600 6312.6263 12325.5556 5036.2585 231.8190 -113273.1288 1172.8326 1.6076 0.0000 35512.8397 -52679.5895 311.1414 -88192.4291 -52494.9804 310.9011 -11978.7451 52.1497 457186.6082 -20.7112 -19.6207 SMD 2970700 -23.1496 -5.63448 -24.2128 0 0 -8.07128 PRESSURE: 2970700 -10809.3 135.887 171.333 135.887 -11515.2 -225.328 179.627 -218.368 -12955.4 GPRESSURE: 2970700 1271.15 -131.536 320.059 78.4855 804.925 2.55656 278.649 -64.9951 -833.48 PRESSAVG: 2970700 652.817 26.0904 157.669 26.0904 525.857 125.387 166.494 132 -1286.67 GPRESSAVG: 2970700 653.842 35.201 160.224 36.2905 531.201 122.51 162.153 130.272 -1289.79 ENERGY: 2970700 6456.7610 12090.1191 5055.3348 257.8332 -113380.4942 1394.2839 1.0484 0.0000 35424.3933 -52700.7205 310.3665 -88125.1139 -52515.8718 310.7593 -11759.9375 414.1969 455222.7619 -35.9979 -34.9151 SMD 2970800 -22.9252 -5.76312 -23.5342 0 0 -55.2902 PRESSURE: 2970800 -11962 55.7146 38.9953 55.7146 -11888.9 -26.4375 52.8792 -8.37388 -13243.8 GPRESSURE: 2970800 373.051 -101.57 154.159 -55.919 367.161 7.56349 87.6923 -110.34 -1250.95 PRESSAVG: 2970800 639.374 -78.6326 77.3434 -78.6326 532.521 116.856 90.4254 130.473 -1134.49 GPRESSAVG: 2970800 648.389 -74.1921 59.1844 -75.4492 531.422 117.884 105.215 131.095 -1136.87 ENERGY: 2970800 6423.2709 12339.1426 5076.9119 253.6819 -113206.6082 1239.8112 2.0044 0.0000 35216.0817 -52655.7037 308.5414 -87871.7854 -52465.2835 309.9150 -12364.9062 -170.2457 456290.9896 12.4700 14.3128 SMD 2970900 -23.0234 -6.09492 -23.3759 0 0 -66.3574 PRESSURE: 2970900 -11567 -210.932 162.051 -210.932 -11267.7 -33.5529 174.136 -18.4097 -12922.2 GPRESSURE: 2970900 761.754 -248.579 31.4697 -185.916 844.738 4.15019 64.3473 82.2747 -1025.7 PRESSAVG: 2970900 644.412 29.5815 137.577 29.5815 541.002 56.9254 150.305 74.4351 -1267.29 GPRESSAVG: 2970900 641.716 29.3561 152.865 20.8016 543.986 57.149 140.275 72.4242 -1271.34 ENERGY: 2970900 6388.5988 12316.7887 5080.1890 250.7051 -113184.3726 1158.5903 2.9069 0.0000 35349.0549 -52637.5390 309.7064 -87986.5939 -52446.6221 309.6683 -11918.9663 193.5954 455531.3998 -27.2925 -28.5453 SMD 2971000 -22.9701 -5.55789 -23.7183 0 0 -42.6378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2971000 -12177.2 249.275 333.722 249.275 -11297.3 138.41 353.645 144.24 -13183.9 GPRESSURE: 2971000 284.587 149.757 37.3634 262.26 624.654 110.223 162.768 236.977 -1163.73 PRESSAVG: 2971000 604.534 29.278 172.916 29.278 520.605 148.571 186.573 160.304 -1089.95 GPRESSAVG: 2971000 597.118 23.9705 168.812 32.7439 513.302 154.975 193.092 155.776 -1081.6 TIMING: 2971000 CPU: 69120, 0.0234955/step Wall: 69120, 0.0234955/step, 19.7688 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2971000 6387.7310 12276.1835 5021.3135 239.4396 -113437.3913 1453.5926 2.2020 0.0000 35421.5608 -52635.3683 310.3417 -88056.9291 -52452.5274 310.3513 -12219.4805 -84.8291 455537.0849 11.7307 9.6055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2971000 WRITING COORDINATES TO DCD FILE AT STEP 2971000 WRITING COORDINATES TO RESTART FILE AT STEP 2971000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2971000 FINISHED WRITING RESTART VELOCITIES SMD 2971100 -23.0453 -6.02385 -23.8902 0 0 -30.7655 PRESSURE: 2971100 -11807.6 397.382 487.601 397.382 -11807.5 466.478 493.716 472.284 -13360.3 GPRESSURE: 2971100 582.424 297.36 437.184 377.636 528.981 428.806 222.118 396.889 -1294.35 PRESSAVG: 2971100 592.846 102.771 120.444 102.771 517.784 106.825 131.567 111.149 -1130.71 GPRESSAVG: 2971100 595.644 105.944 129.682 105.002 526.643 112.059 136.065 120.734 -1134.02 ENERGY: 2971100 6433.5013 12298.9602 5093.6426 270.2882 -113557.4364 1400.1952 1.4817 0.0000 35404.9745 -52654.3926 310.1964 -88059.3671 -52469.5693 310.6898 -12325.1497 -60.9819 455298.8591 -6.6942 -3.9120 SMD 2971200 -23.3371 -5.9144 -24.2578 0 0 -5.29731 PRESSURE: 2971200 -11403.5 -411.292 166.845 -411.292 -11747.4 84.192 182.099 89.6324 -13381.9 GPRESSURE: 2971200 977.718 -193.694 101.148 -214.294 623.673 22.4233 102.494 -3.39268 -1168.9 PRESSAVG: 2971200 667.583 -5.73745 173.554 -5.73745 502.956 206.936 184.036 211.801 -1201.33 GPRESSAVG: 2971200 667.812 1.01038 160.984 -8.03059 499.054 197.866 177.276 211.417 -1197.16 ENERGY: 2971200 6418.7015 12262.7083 5055.6859 260.4745 -113358.4147 1330.1411 2.5951 0.0000 35354.1581 -52673.9503 309.7511 -88028.1083 -52490.8344 310.9156 -12177.6213 144.1624 456245.8026 -10.2638 -10.0981 SMD 2971300 -23.1943 -5.9208 -24.2616 0 0 -5.09683 PRESSURE: 2971300 -11806.2 -247.274 15.6339 -247.274 -12008.4 -114.292 23.6719 -105.916 -13670.1 GPRESSURE: 2971300 366.948 -77.1888 -133.686 -248.704 234.289 79.7042 -83.3264 25.7482 -1411.48 PRESSAVG: 2971300 625.325 -2.18579 8.33684 -2.18579 520.436 69.9707 19.7656 80.6964 -1189.81 GPRESSAVG: 2971300 625.174 -1.99326 10.482 -18.5806 521.591 69.0026 28.7781 80.167 -1192.4 ENERGY: 2971300 6366.5407 12255.6745 5026.2725 228.2705 -113341.5613 1216.7070 1.6898 0.0000 35577.8078 -52668.5984 311.7106 -88246.4062 -52480.7117 310.5822 -12494.8789 -270.0803 456953.6264 -14.6844 -15.2121 SMD 2971400 -22.8098 -5.90863 -23.5263 0 0 -56.2582 PRESSURE: 2971400 -11124.2 -231.564 -24.8883 -231.564 -11503.9 -337.291 -18.0433 -332.562 -13059.3 GPRESSURE: 2971400 952.82 -108.375 78.5609 -158.432 865.859 -15.699 41.8597 18.4476 -990.154 PRESSAVG: 2971400 741.471 17.7812 36.7328 17.7812 458.184 -2.03295 42.3607 3.70403 -1189.18 GPRESSAVG: 2971400 740.435 3.12257 39.435 34.8457 456.114 -5.05483 40.1242 6.14657 -1194.03 ENERGY: 2971400 6426.0517 12257.9424 5030.1809 260.6889 -113345.2933 1311.1516 0.4878 0.0000 35379.5322 -52679.2576 309.9735 -88058.7898 -52492.5612 310.2208 -11895.8033 276.1753 456333.5354 3.4913 0.8410 SMD 2971500 -22.5372 -5.42952 -23.5121 0 0 -57.311 PRESSURE: 2971500 -11361.9 -152.477 -171.259 -152.477 -12171.4 -20.2065 -163.693 -23.1741 -13579.8 GPRESSURE: 2971500 671.684 -22.0063 -117.739 91.8034 83.8298 213.409 94.0645 275.619 -1726.44 PRESSAVG: 2971500 816.297 68.202 116.039 68.202 580.202 116.201 123.601 116.773 -1276.96 GPRESSAVG: 2971500 819.823 77.5207 121.227 61.7535 578.993 123.335 123.795 111.501 -1282.87 ENERGY: 2971500 6394.5420 12290.9090 5025.3753 249.5103 -113086.8712 1110.9278 0.8911 0.0000 35243.7870 -52770.9287 308.7841 -88014.7158 -52585.4949 309.3849 -12370.9965 -323.6403 456770.4525 39.8450 38.6475 SMD 2971600 -23.0468 -5.40621 -22.6477 0 0 -117.444 PRESSURE: 2971600 -11683.8 331.131 35.9458 331.131 -11227.4 250.956 41.2241 249.248 -12664.1 GPRESSURE: 2971600 597.777 407.775 74.2012 375.813 692.583 126.217 88.8601 87.2736 -763.01 PRESSAVG: 2971600 621.662 79.3343 -60.7892 79.3343 587.367 -40.6473 -56.2599 -41.2798 -1212.13 GPRESSAVG: 2971600 624.938 75.1185 -60.1451 80.7937 588.882 -48.5175 -51.8684 -43.3152 -1208.55 ENERGY: 2971600 6369.1325 12223.5327 5017.6957 242.4734 -113247.5949 1394.3682 0.5677 0.0000 35337.5221 -52662.3026 309.6054 -87999.8246 -52477.8147 310.0774 -11858.4492 175.7832 456645.5142 -1.0317 1.7580 SMD 2971700 -22.9336 -5.03305 -23.2643 0 0 -74.666 PRESSURE: 2971700 -11309.3 135.732 1.3045 135.732 -11918.5 -37.1021 9.36096 -40.9601 -13399.8 GPRESSURE: 2971700 803.198 -25.4507 -49.5711 -1.07299 431.041 -153.366 55.6521 -174.451 -1257.79 PRESSAVG: 2971700 589.73 48.199 33.4178 48.199 584.449 11.9889 40.9534 10.8049 -1230.49 GPRESSAVG: 2971700 586.903 58.4038 18.099 42.1965 582.396 18.1816 36.1204 7.83945 -1219.4 ENERGY: 2971700 6357.0367 12219.9780 5009.0614 237.1273 -113149.6192 1264.1517 0.8075 0.0000 35379.3293 -52682.1272 309.9717 -88061.4565 -52493.7082 310.3198 -12209.1970 -7.8504 457676.1483 -18.7692 -16.7009 SMD 2971800 -23.2141 -4.97278 -23.3071 0 0 -71.7624 PRESSURE: 2971800 -11931.1 -127.393 2.64063 -127.393 -11188.6 216.513 12.3894 219.743 -13840.5 GPRESSURE: 2971800 550.765 -66.8266 -51.0454 6.2452 754.653 81.1381 26.4397 189.569 -1639.58 PRESSAVG: 2971800 665.345 1.00042 28.9113 1.00042 591.714 -51.7162 37.0372 -52.7906 -1229.48 GPRESSAVG: 2971800 661.702 -2.68868 37.3278 -3.54253 592.249 -51.917 36.6718 -50.3949 -1234.53 ENERGY: 2971800 6379.2514 12379.4557 5058.6324 270.3610 -113218.7025 1363.0836 1.6189 0.0000 35070.8790 -52695.4203 307.2692 -87766.2994 -52509.3875 309.0394 -12320.0862 -111.3886 456984.4905 9.1919 6.4751 SMD 2971900 -23.1962 -5.54727 -23.6919 0 0 -45.0955 PRESSURE: 2971900 -11120.5 278.122 83.9521 278.122 -11070 114.652 92.5686 112.188 -13407.2 GPRESSURE: 2971900 1308.33 115.75 -98.8573 33.7389 949.218 88.6104 34.1491 83.1782 -1171.43 PRESSAVG: 2971900 669.309 25.9555 57.0791 25.9555 556.821 45.5447 63.7626 46.9655 -1249.52 GPRESSAVG: 2971900 673.569 19.8222 62.0261 33.7992 552.999 38.1616 57.3319 57.4746 -1247.11 ENERGY: 2971900 6373.6735 12223.2144 5000.1365 246.5676 -113178.2558 1186.3681 0.7215 0.0000 35482.5525 -52665.0219 310.8761 -88147.5744 -52469.9631 310.0203 -11865.8833 362.0376 456353.5101 -7.7972 -6.8459 SMD 2972000 -22.7519 -5.18302 -23.4159 0 0 -64.3419 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2972000 -12230.2 567.504 28.3579 567.504 -11839.2 -529.76 33.487 -547.65 -14221.7 GPRESSURE: 2972000 287.736 280.144 -252.802 139.049 164.273 -352.225 -45.2572 -408.963 -1965.98 PRESSAVG: 2972000 784.829 101.634 79 101.634 435.991 -79.5645 84.3458 -94.2993 -1203.03 GPRESSAVG: 2972000 780.624 108.21 76.631 100.901 435.715 -62.3506 87.6705 -102.365 -1205.85 TIMING: 2972000 CPU: 69143.4, 0.0233626/step Wall: 69143.4, 0.0233626/step, 19.6505 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2972000 6376.8401 12387.9538 5032.0928 236.5074 -112992.8071 904.0688 2.4769 0.0000 35275.0050 -52777.8622 309.0577 -88052.8672 -52593.9398 309.5053 -12763.7140 -504.6576 456589.4052 5.9306 3.4965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2972000 WRITING COORDINATES TO DCD FILE AT STEP 2972000 WRITING COORDINATES TO RESTART FILE AT STEP 2972000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2972000 FINISHED WRITING RESTART VELOCITIES SMD 2972100 -23.0667 -5.52293 -23.3355 0 0 -70.0021 PRESSURE: 2972100 -11770.6 242.182 102.974 242.182 -11962.4 -42.157 103.252 -64.7734 -13817.9 GPRESSURE: 2972100 625.683 205.978 -1.7901 205.831 316.62 -78.5364 -34.1865 105.494 -1494.14 PRESSAVG: 2972100 651.569 72.9975 4.23699 72.9975 506.667 -95.9644 6.64114 -117.68 -1235.2 GPRESSAVG: 2972100 652.421 60.9388 11.8996 81.7984 504.656 -106.453 7.31357 -107.668 -1240.27 ENERGY: 2972100 6435.0074 12339.9623 5008.5133 249.9162 -113048.8149 1104.2187 2.6772 0.0000 35187.0691 -52721.4508 308.2872 -87908.5199 -52534.8364 309.0290 -12516.9777 -183.9467 455822.8417 -25.6549 -27.7311 SMD 2972200 -23.3791 -5.49465 -23.483 0 0 -59.8187 PRESSURE: 2972200 -11450 159.046 138.42 159.046 -11318.8 -234.142 154.501 -245.314 -13766.5 GPRESSURE: 2972200 575.247 149.169 -4.76525 234.869 554.395 -149.679 66.3041 -105.529 -1537.19 PRESSAVG: 2972200 822.326 139.635 151.62 139.635 506.221 -88.4047 162.639 -104.211 -1309.42 GPRESSAVG: 2972200 818.701 152.052 145.802 138.369 511.349 -84.7423 153.362 -111.533 -1310.21 ENERGY: 2972200 6387.7596 12342.2043 5031.0970 248.1222 -112985.8092 1034.5922 1.5103 0.0000 35247.6581 -52692.8655 308.8181 -87940.5236 -52505.1034 309.9394 -12178.4104 -135.8500 456710.1623 6.3772 6.6135 LDB: ============= START OF LOAD BALANCING ============== 69192.4 LDB: ============== END OF LOAD BALANCING =============== 69192.4 SMD 2972300 -22.9301 -5.59997 -23.4978 0 0 -58.8625 PRESSURE: 2972300 -11117 -43.1787 16.7083 -43.1787 -10651 22.4913 19.3437 7.70367 -13618.4 GPRESSURE: 2972300 917.764 34.8966 -223.36 -21.5463 1155.65 228.987 -163.338 -15.1273 -1514.83 PRESSAVG: 2972300 721.14 50.9428 -6.00084 50.9428 577.522 -56.2456 4.13006 -67.3898 -1298.84 GPRESSAVG: 2972300 718.389 41.2368 -2.74572 46.5339 573.55 -60.4167 7.56994 -57.5553 -1285.25 ENERGY: 2972300 6385.7499 12269.5018 4950.0973 246.4618 -113211.4159 1241.9932 2.3409 0.0000 35382.6636 -52732.6074 310.0009 -88115.2710 -52552.4502 309.9318 -11795.4781 186.1970 456246.3896 -0.0597 2.2286 LDB: ============= START OF LOAD BALANCING ============== 69194.8 LDB: TIME 69194.8 LOAD: AVG 1.53955 MAX 1.58914 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25759 LDB: TIME 69194.8 LOAD: AVG 1.53955 MAX 1.58914 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25759 LDB: ============== END OF LOAD BALANCING =============== 69194.8 SMD 2972400 -23.2863 -5.83693 -23.9737 0 0 -25.8647 PRESSURE: 2972400 -10870.8 -105.037 -145.993 -105.037 -11577.1 42.783 -154.358 38.3967 -13219.7 GPRESSURE: 2972400 1006.62 59.976 -196.373 138.852 566.536 -91.8549 -210.065 -99.1542 -1065.56 PRESSAVG: 2972400 748.238 100.578 45.4159 100.578 503.06 -75.0867 39.6402 -84.4703 -1259.93 GPRESSAVG: 2972400 758.45 107.142 48.9472 96.6516 509.91 -76.0238 41.8037 -92.6262 -1270.03 ENERGY: 2972400 6338.5578 12228.3763 4964.7826 247.5155 -113192.8787 1308.4306 2.6196 0.0000 35403.3262 -52699.2703 310.1819 -88102.5965 -52506.3390 310.0708 -11889.2145 169.2002 456892.1363 -2.8787 -0.5578 SMD 2972500 -23.6141 -5.73126 -24.6885 0 -0 23.7296 PRESSURE: 2972500 -11186.4 642.768 88.5333 642.768 -11551.4 349.113 70.5742 344.696 -13300.6 GPRESSURE: 2972500 1000.07 558.588 46.6869 450.947 598.001 286.873 -24.2699 249.866 -1056.47 PRESSAVG: 2972500 768.266 124.762 127.677 124.762 446.192 58.7146 116.043 52.6013 -1322.07 GPRESSAVG: 2972500 762.524 118.024 116.618 130.109 451.312 63.782 118.518 46.0304 -1315.22 ENERGY: 2972500 6435.9560 12239.6679 4989.9398 266.0026 -113297.3518 1266.8724 3.0173 0.0000 35465.9252 -52629.9707 310.7304 -88095.8960 -52444.4683 310.1704 -12012.8150 180.5310 455298.0146 -35.8725 -33.7940 SMD 2972600 -23.6713 -6.07673 -24.7507 0 -0 27.9826 PRESSURE: 2972600 -11192 -42.0269 520.849 -42.0269 -11709.8 100.744 507.779 84.7991 -13678.6 GPRESSURE: 2972600 1120.84 -39.2842 246.493 -140.506 570.509 -9.40262 356.929 279.331 -1168.38 PRESSAVG: 2972600 830.291 158.931 201.886 158.931 492.039 35.5623 184.712 25.7131 -1284.03 GPRESSAVG: 2972600 830.276 165.908 212.883 152.992 489.946 31.6464 175.072 34.9229 -1286.65 ENERGY: 2972600 6436.0205 12218.7588 5064.3041 231.6479 -113184.2061 973.3374 1.5188 0.0000 35540.6339 -52717.9846 311.3849 -88258.6185 -52532.1726 310.2507 -12193.4621 174.3217 455806.2028 12.7683 11.1907 SMD 2972700 -23.0284 -5.84274 -24.5253 0 -0 12.2485 PRESSURE: 2972700 -11491.3 265.778 395.096 265.778 -12174 13.5327 381.367 0.662586 -13516.2 GPRESSURE: 2972700 997.062 236.979 130.874 146.922 -32.5196 42.5567 164.914 204.437 -1334.26 PRESSAVG: 2972700 818.997 -9.93081 144.845 -9.93081 467.489 37.176 128.394 23.2975 -1257.38 GPRESSAVG: 2972700 820.446 -15.1145 134.437 -4.04893 464.628 46.9331 137.115 21.5699 -1258.5 ENERGY: 2972700 6452.2231 12325.0532 5043.6757 234.9947 -113152.1324 1075.1632 1.5812 0.0000 35268.7419 -52750.6994 309.0028 -88019.4413 -52570.1049 310.2566 -12393.8393 -123.2396 456131.7748 9.7012 8.8589 SMD 2972800 -22.7046 -5.83667 -24.3124 0 0 -2.6143 PRESSURE: 2972800 -11439.1 74.9395 20.1075 74.9395 -12080.2 108.819 12.2764 102.773 -13318.4 GPRESSURE: 2972800 956.758 53.0176 128.053 138.489 293.356 140.615 -68.938 249.445 -1264.42 PRESSAVG: 2972800 808.69 11.7546 32.7964 11.7546 380.423 0.211637 23.3604 -10.7631 -1216.3 GPRESSAVG: 2972800 807.075 11.3977 30.604 -3.89616 379.971 -4.24153 23.232 -9.71375 -1216.9 ENERGY: 2972800 6421.8811 12195.7985 5029.9516 235.4538 -113029.8107 1117.8003 1.3990 0.0000 35132.3421 -52895.1843 307.8077 -88027.5264 -52712.8864 309.5720 -12279.2424 -4.7674 456036.3192 -9.0621 -9.9510 SMD 2972900 -23.1288 -6.06452 -24.435 0 -0 5.83873 PRESSURE: 2972900 -11721.7 136.071 108 136.071 -12679.1 -0.491729 94.4734 -3.4652 -14065.9 GPRESSURE: 2972900 305.707 -90.1495 -127.617 30.8499 -337.877 159.541 -44.3944 221.512 -1905.23 PRESSAVG: 2972900 773.959 44.0442 148.376 44.0442 387.235 87.3766 138.333 82.9051 -1152.73 GPRESSAVG: 2972900 779.227 40.7141 165.761 59.5648 386.989 81.8514 129.271 79.963 -1153.85 ENERGY: 2972900 6420.0774 12348.1536 5004.7998 245.0211 -112881.2394 849.3488 0.8246 0.0000 35313.5047 -52699.5094 309.3950 -88013.0141 -52507.6491 309.5884 -12822.2357 -645.7999 457103.8811 2.8226 4.1213 SMD 2973000 -23.2958 -6.07143 -24.3616 0 -0 0.664307 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2973000 -10824 423.98 -31.9752 423.98 -11912.6 -192.25 -51.958 -205.797 -13092 GPRESSURE: 2973000 1164.88 225.524 -166.303 202.783 356.18 -307.256 -107.347 -223.454 -981.145 PRESSAVG: 2973000 778.982 69.7671 -63.6063 69.7671 369.46 135.707 -80.9266 127.912 -1160.8 GPRESSAVG: 2973000 770.269 77.3864 -77.6552 64.4503 367.404 135.921 -70.6234 126.197 -1152.82 TIMING: 2973000 CPU: 69166.7, 0.0233367/step Wall: 69166.7, 0.0233367/step, 19.6223 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2973000 6402.1954 12273.5186 5028.1029 255.3330 -113063.0537 1040.6694 1.6512 0.0000 35497.2646 -52564.3185 311.0050 -88061.5831 -52377.3827 310.1847 -11942.8560 179.9704 455740.8009 -4.1183 -5.0505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2973000 WRITING COORDINATES TO DCD FILE AT STEP 2973000 WRITING COORDINATES TO RESTART FILE AT STEP 2973000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2973000 FINISHED WRITING RESTART VELOCITIES SMD 2973100 -23.0998 -6.05764 -24.2924 0 0 -4.21033 PRESSURE: 2973100 -11533.1 145.989 341.934 145.989 -11746 107.352 323.436 95.7322 -13274.2 GPRESSURE: 2973100 700.04 -6.6932 156.815 -100.697 393.211 59.854 337.303 119.496 -1210.52 PRESSAVG: 2973100 753.967 66.485 11.2657 66.485 401.836 -7.2572 -8.81001 -17.7745 -1161.73 GPRESSAVG: 2973100 759.44 61.4085 27.8203 78.5273 404.952 -6.33323 -9.98562 -8.80917 -1172.64 ENERGY: 2973100 6382.8936 12316.6770 4977.9423 245.2433 -112723.0152 948.3894 2.1280 0.0000 35315.2977 -52534.4439 309.4107 -87849.7416 -52350.7094 309.9682 -12184.4352 -39.0903 456122.1905 -1.9763 -2.7482 SMD 2973200 -22.9217 -5.89231 -24.3151 0 0 -2.70484 PRESSURE: 2973200 -11649.6 361.253 -13.641 361.253 -12239.8 16.1888 -24.1709 0.865777 -13759 GPRESSURE: 2973200 597.901 76.4245 225.04 63.6536 328.389 192.818 67.1204 -3.19581 -1485.86 PRESSAVG: 2973200 791.056 61.8573 92.7627 61.8573 363.8 -35.498 78.4526 -47.5641 -1163.78 GPRESSAVG: 2973200 787.883 66.0602 79.525 53.4462 362.351 -24.2088 71.7695 -64.6752 -1163.6 ENERGY: 2973200 6391.5673 12277.7886 5041.5040 247.5854 -113024.0884 1072.6977 1.6501 0.0000 35449.0624 -52542.2329 310.5826 -87991.2953 -52352.2865 309.8520 -12549.4809 -186.5242 456904.4751 -2.9746 -4.4542 SMD 2973300 -23.2023 -6.01277 -23.9385 0 0 -28.9378 PRESSURE: 2973300 -10852.3 292.21 -14.3836 292.21 -11587.6 -251.893 -21.5414 -260.276 -13458.8 GPRESSURE: 2973300 1165.83 141.509 128.587 81.1922 709.612 -76.6297 156.994 -85.8449 -1458.39 PRESSAVG: 2973300 713.62 34.472 47.0525 34.472 527.025 83.1678 35.8847 70.311 -1206.19 GPRESSAVG: 2973300 705.132 39.6578 52.9088 34.3662 528.144 77.1449 41.2037 82.8125 -1204.69 ENERGY: 2973300 6422.2938 12322.6099 4999.7686 255.3521 -113037.3113 1134.6785 0.9433 0.0000 35451.2685 -52450.3966 310.6020 -87901.6651 -52258.0313 310.6501 -11966.2148 139.0180 456390.3187 11.4842 9.5270 SMD 2973400 -23.6248 -5.6053 -23.8315 0 0 -36.4396 PRESSURE: 2973400 -11636.8 -229.489 2.06633 -229.489 -11756.7 -70.9304 -2.17795 -79.4334 -13330.4 GPRESSURE: 2973400 691.415 -78.8977 21.3431 -64.4339 330.076 -174.479 121.617 -197.373 -1172.95 PRESSAVG: 2973400 747.185 13.5947 64.0894 13.5947 389.384 24.2445 59.3648 15.8014 -1244.4 GPRESSAVG: 2973400 759.149 10.0705 52.0372 25.3838 380.188 17.8575 64.3539 18.428 -1237.53 ENERGY: 2973400 6476.3298 12327.4144 5074.4112 246.1368 -113043.8548 1189.2398 0.6754 0.0000 35300.9815 -52428.6657 309.2852 -87729.6472 -52250.5955 310.9349 -12241.2956 -50.4854 456711.5428 -35.9426 -32.7300 SMD 2973500 -23.2721 -5.60997 -23.8627 0 0 -34.3402 PRESSURE: 2973500 -10791.9 64.7681 110.389 64.7681 -11208.6 -313.648 98.8805 -332.914 -12724.7 GPRESSURE: 2973500 1458.8 149.108 287.97 249.856 1209.44 -188.683 261.921 -240.938 -662.75 PRESSAVG: 2973500 734.696 21.0928 55.2197 21.0928 465.775 -1.24927 45.4529 -16.9746 -1219.29 GPRESSAVG: 2973500 731.622 16.2515 68.4493 12.8879 468.712 -2.98583 35.4329 -17.5788 -1223.19 ENERGY: 2973500 6420.0835 12388.0954 5060.4730 230.9144 -113282.8814 1402.7765 2.4400 0.0000 35397.6605 -52380.4382 310.1323 -87778.0986 -52202.0228 311.0153 -11575.0928 668.4955 456052.4092 -6.2730 -7.6201 SMD 2973600 -23.1261 -6.06875 -23.6915 0 0 -46.3044 PRESSURE: 2973600 -11693.5 -27.6045 145.634 -27.6045 -12378.3 91.8198 129.164 69.3102 -13436.7 GPRESSURE: 2973600 299.161 11.8229 279.342 127.355 -271.4 70.6869 194.37 86.402 -1497.38 PRESSAVG: 2973600 733.658 41.3807 40.0682 41.3807 414.245 34.165 26.683 10.872 -1181.46 GPRESSAVG: 2973600 736.748 44.77 34.6483 33.6304 410.492 43.5116 31.7766 -8.98695 -1180.95 ENERGY: 2973600 6453.7200 12209.0902 5067.7204 250.2642 -112901.3354 956.3254 2.7189 0.0000 35532.5696 -52428.9267 311.3143 -87961.4963 -52244.0695 310.8566 -12502.8321 -489.8725 457008.0240 -11.1845 -11.2353 SMD 2973700 -22.9989 -5.83557 -23.9889 0 0 -25.7111 PRESSURE: 2973700 -10669.4 -57.4707 183.04 -57.4707 -11713.9 143.28 176.461 122.224 -12875.4 GPRESSURE: 2973700 1245.96 -95.5396 98.8356 44.8307 270.1 123.213 271.546 155.322 -843.228 PRESSAVG: 2973700 819.423 -19.9017 47.6428 -19.9017 322.946 40.6994 39.0882 16.312 -1134.26 GPRESSAVG: 2973700 820.827 -24.3385 48.7817 -22.8104 325.415 33.8774 30.9369 30.3645 -1132.33 ENERGY: 2973700 6328.7663 12162.2993 5008.1514 236.8964 -113073.8923 1213.7586 2.0737 0.0000 35589.8039 -52532.1427 311.8157 -88121.9466 -52342.2230 310.2448 -11752.9193 224.2786 456101.9582 2.7023 4.6378 SMD 2973800 -22.7682 -6.39706 -23.6318 0 0 -50.5955 PRESSURE: 2973800 -11296.3 257.853 68.0829 257.853 -11429.8 97.4552 60.8016 82.1011 -13109 GPRESSURE: 2973800 838.475 120.388 98.9105 76.1222 523.188 -32.6242 86.6646 112.531 -1178.75 PRESSAVG: 2973800 854.413 11.3409 53.4265 11.3409 338.366 -8.20546 44.4399 -27.5468 -1136.77 GPRESSAVG: 2973800 853.388 10.0897 54.5013 2.25249 344.226 -6.64303 53.6975 -22.9514 -1137.3 ENERGY: 2973800 6343.5145 12311.7805 5086.7752 233.8349 -112956.4355 1090.6762 1.7472 0.0000 35350.1494 -52537.9575 309.7160 -87888.1070 -52349.5267 310.3673 -11945.0704 60.9716 456157.1474 18.6687 20.1060 SMD 2973900 -22.6889 -5.58731 -23.8541 0 0 -35.2192 PRESSURE: 2973900 -11570.8 142.529 40.7477 142.529 -12181.2 167.595 41.0461 153.155 -13352.7 GPRESSURE: 2973900 800.484 53.745 -46.4377 -93.4061 186.122 -123.238 -56.9112 199.178 -1264.43 PRESSAVG: 2973900 861.971 32.0018 20.3927 32.0018 335.769 23.0812 19.7522 9.22379 -1264.47 GPRESSAVG: 2973900 860.806 38.9641 10.6572 39.4613 341.791 18.8544 13.317 3.47438 -1259.88 ENERGY: 2973900 6438.5150 12361.1892 5058.9710 237.5784 -113180.0123 1096.9956 1.4466 0.0000 35453.2066 -52532.1099 310.6189 -87985.3165 -52346.6300 310.8551 -12368.2350 -92.6079 456099.5690 -22.2416 -19.0939 SMD 2974000 -22.9669 -5.97191 -23.6093 0 0 -52.2975 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2974000 -12008.4 107.663 303.091 107.663 -11691.4 332.617 309.097 310.72 -14168.8 GPRESSURE: 2974000 356.774 -100.288 -23.0215 -40.5033 398.268 261.263 70.0345 310.961 -1597.75 PRESSAVG: 2974000 827.584 -9.45352 33.2293 -9.45352 378.005 -53.5868 39.0109 -70.3452 -1142.4 GPRESSAVG: 2974000 833.492 -9.99277 45.209 -2.46627 366.907 -44.9396 33.4967 -71.4674 -1148.3 TIMING: 2974000 CPU: 69189.9, 0.0232533/step Wall: 69189.9, 0.0232533/step, 19.5457 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2974000 6412.8579 12304.9442 5039.5668 239.4737 -113378.6934 1302.1817 1.9989 0.0000 35455.4938 -52622.1765 310.6390 -88077.6703 -52436.2965 310.7722 -12622.8622 -280.9030 456811.8666 21.0614 17.3672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2974000 WRITING COORDINATES TO DCD FILE AT STEP 2974000 WRITING COORDINATES TO RESTART FILE AT STEP 2974000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2974000 FINISHED WRITING RESTART VELOCITIES SMD 2974100 -23.0925 -6.36876 -23.7678 0 0 -41.3566 PRESSURE: 2974100 -11852 -178.843 402.641 -178.843 -12079.9 -29.4267 414.086 -53.4835 -14013.9 GPRESSURE: 2974100 419.214 -137.552 99.5355 -200.126 25.7919 32.5868 283.52 14.9824 -1562.78 PRESSAVG: 2974100 724.623 -111.257 61.305 -111.257 407.749 74.3734 67.5622 51.1242 -1184.2 GPRESSAVG: 2974100 715.554 -120.769 54.9077 -107.943 409.714 67.7091 68.0672 52.5081 -1184.54 ENERGY: 2974100 6419.5719 12219.8548 5083.6954 250.1755 -112885.9644 1050.6699 2.2615 0.0000 35174.2622 -52685.4731 308.1750 -87859.7353 -52505.3112 309.7714 -12648.6107 -372.5918 458305.3629 -17.2756 -19.7582 SMD 2974200 -23.3663 -6.10184 -24.2322 0 0 -9.15887 PRESSURE: 2974200 -11243.6 -136.06 165.842 -136.06 -11471.3 10.137 164.473 -11.0093 -13309.2 GPRESSURE: 2974200 1103.39 -40.7469 30.9736 -63.5616 441.139 -79.6567 313.68 19.5793 -935.937 PRESSAVG: 2974200 935.677 -29.293 91.3001 -29.293 335.033 73.1733 95.1381 50.0198 -1289.72 GPRESSAVG: 2974200 934.513 -15.3781 100.464 -31.5442 336.011 79.5836 93.3079 45.8564 -1293.41 ENERGY: 2974200 6447.8358 12194.9453 4993.1023 223.7157 -113256.9356 1462.9670 1.8131 0.0000 35274.6608 -52657.8957 309.0546 -87932.5565 -52470.1983 309.7996 -12008.0244 202.8636 457150.6504 -6.3349 -7.6293 SMD 2974300 -23.3902 -6.13263 -24.1994 0 0 -11.5052 PRESSURE: 2974300 -11350.6 -79.1224 172.535 -79.1224 -11601.2 366.16 179.201 341.285 -13528.4 GPRESSURE: 2974300 619.268 -38.0426 113.455 -162.781 469.433 90.0879 207.113 243.496 -1270.65 PRESSAVG: 2974300 960.675 -58.0127 91.2631 -58.0127 317.462 25.0581 93.407 4.25413 -1224.4 GPRESSAVG: 2974300 958.012 -70.43 84.0073 -51.771 310.489 19.8444 108.601 -2.93612 -1213.93 ENERGY: 2974300 6330.4718 12347.5003 5039.8688 240.6854 -113112.9307 1104.1488 2.3795 0.0000 35316.0790 -52731.7969 309.4175 -88047.8759 -52543.3939 310.1434 -12160.0747 -60.6511 457129.9990 17.9115 18.1912 SMD 2974400 -23.2137 -6.0849 -24.0711 0 0 -20.4864 PRESSURE: 2974400 -10743 -327.6 68.9997 -327.6 -11798.4 -136.979 67.5663 -164.722 -13407.5 GPRESSURE: 2974400 1118.09 -221.002 161.332 -134.577 509.818 -277.829 22.2026 -120.372 -1394.8 PRESSAVG: 2974400 835.652 -69.4987 156.626 -69.4987 374.425 -46.1457 158.835 -71.916 -1201.11 GPRESSAVG: 2974400 834.669 -48.1266 155.724 -65.6945 386.308 -52.4688 159.315 -59.1459 -1204.28 ENERGY: 2974400 6361.2155 12263.6887 4984.2290 252.7166 -113319.6478 1313.6294 3.2059 0.0000 35295.1772 -52845.7855 309.2344 -88140.9628 -52665.5383 309.5864 -11982.9871 77.7041 455360.5403 2.9907 5.5668 SMD 2974500 -23.3159 -5.98704 -23.8283 0 0 -37.4309 PRESSURE: 2974500 -11238.3 -64.4116 196.891 -64.4116 -12299.3 234.188 189.444 213.978 -13507.9 GPRESSURE: 2974500 759.281 -128.065 145.095 -139.201 113.818 -2.42433 164.265 132.567 -1388.74 PRESSAVG: 2974500 888.619 -14.2002 85.5636 -14.2002 339.603 -76.7172 82.7875 -101.695 -1213.3 GPRESSAVG: 2974500 889.051 -17.5174 90.9937 -22.6115 344.543 -79.9701 71.4054 -98.5941 -1222.86 ENERGY: 2974500 6436.3126 12289.8734 5048.4128 233.5851 -112930.6580 827.7488 3.9886 0.0000 35284.2682 -52806.4685 309.1388 -88090.7367 -52622.5914 309.6846 -12348.4938 -171.8795 456064.9280 4.9739 3.5778 SMD 2974600 -23.0235 -5.99656 -23.5988 0 0 -53.4442 PRESSURE: 2974600 -10965.8 -67.6865 -382.128 -67.6865 -11953.2 -68.6655 -385.121 -97.0932 -12546 GPRESSURE: 2974600 1088.47 32.6026 -236.026 98.2055 470.14 -93.1884 -386.186 17.5236 -543.627 PRESSAVG: 2974600 771.203 -28.3182 141.386 -28.3182 163.568 -51.3774 135.391 -77.4704 -1019.43 GPRESSAVG: 2974600 786.088 -30.7548 133.393 -27.9668 154.653 -48.4994 145.637 -68.6578 -1014.5 ENERGY: 2974600 6288.9234 12303.7160 4996.8171 241.7718 -112985.6324 1021.4779 3.9532 0.0000 35263.5198 -52865.4532 308.9570 -88128.9730 -52670.6794 309.4840 -11821.6495 338.3290 454770.9266 -28.2186 -24.5851 SMD 2974700 -23.0852 -5.79592 -23.9145 0 0 -31.5802 PRESSURE: 2974700 -11500.9 -324.211 21.6348 -324.211 -12191.5 -68.568 21.4094 -93.5036 -12887.1 GPRESSURE: 2974700 538.578 78.0099 227.994 -98.2667 100.45 129.503 101.531 118.185 -986.224 PRESSAVG: 2974700 829.089 -41.3571 -6.95751 -41.3571 299.633 -41.9866 -7.31573 -70.9393 -1144.75 GPRESSAVG: 2974700 818.184 -50.0053 8.01154 -43.2264 304.293 -36.7069 -6.87469 -77.093 -1143.78 ENERGY: 2974700 6366.3406 12354.8951 5026.4897 237.5251 -113016.9074 985.1730 2.8794 0.0000 35075.2852 -52968.3193 307.3078 -88043.6045 -52782.4998 309.5124 -12193.1876 -115.7319 455419.2487 -5.3422 -7.1010 SMD 2974800 -23.0542 -5.3214 -23.7015 0 0 -46.444 PRESSURE: 2974800 -11435.1 -449.837 181.842 -449.837 -12247.2 -280.57 201.229 -303.03 -13525.4 GPRESSURE: 2974800 769.341 -65.888 147.843 -201.997 -32.6183 -268.678 213.113 -41.3493 -1403.59 PRESSAVG: 2974800 800.816 -36.9663 129.745 -36.9663 250.642 -79.0225 142.278 -99.2478 -1054.97 GPRESSAVG: 2974800 800.391 -38.2936 133.029 -26.5144 246.314 -88.9556 144.48 -99.7843 -1053.06 ENERGY: 2974800 6468.0429 12230.3891 4976.3877 256.4893 -113226.2149 1114.2656 2.8125 0.0000 35130.4452 -53047.3826 307.7911 -88177.8278 -52867.0252 309.0635 -12402.5653 -222.2897 456253.2509 -1.1696 -2.1171 SMD 2974900 -23.261 -5.39723 -23.6386 0 0 -50.8855 PRESSURE: 2974900 -11096.4 -762.322 -100.991 -762.322 -12237.6 184.728 -80.9487 157.907 -13375.6 GPRESSURE: 2974900 971.395 -420.609 80.6348 -343.124 151.384 176.063 126.617 119.441 -1405.61 PRESSAVG: 2974900 864.495 -148.809 110.856 -148.809 363.191 -63.0358 129.392 -87.3299 -1093.12 GPRESSAVG: 2974900 865.228 -138.412 101.83 -152.925 364.792 -56.6284 119.156 -96.74 -1097.53 ENERGY: 2974900 6363.2947 12231.1567 5009.5010 227.8413 -113317.3905 1240.5915 2.4451 0.0000 35301.4847 -52941.0755 309.2897 -88242.5602 -52753.9848 309.6940 -12236.5418 -94.2780 455809.5660 44.8546 44.1626 SMD 2975000 -23.2766 -5.94791 -23.6612 0 0 -49.3827 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2975000 -10981.7 -371.884 21.0289 -371.884 -11580 -70.5728 38.9935 -96.9696 -13692.2 GPRESSURE: 2975000 1019.4 -329.852 400.975 -353.017 738.152 9.09527 85.1975 6.11189 -1546.67 PRESSAVG: 2975000 731.95 -163.953 133.012 -163.953 635.776 -35.1677 152.857 -62.3305 -1380.31 GPRESSAVG: 2975000 729.222 -171.933 136.345 -168.071 637.446 -37.7122 159.025 -56.1082 -1373.33 TIMING: 2975000 CPU: 69213.3, 0.0233501/step Wall: 69213.3, 0.0233501/step, 19.6205 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2975000 6412.6507 12282.9207 4979.7680 244.8006 -113602.0043 1375.9296 3.0131 0.0000 35431.7210 -52871.2006 310.4307 -88302.9216 -52687.4427 309.5773 -12084.6250 70.2960 454429.8117 -4.1959 -2.2196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2975000 WRITING COORDINATES TO DCD FILE AT STEP 2975000 WRITING COORDINATES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART VELOCITIES SMD 2975100 -22.8772 -6.20034 -23.8149 0 0 -38.7781 PRESSURE: 2975100 -11379.5 -58.6916 495.529 -58.6916 -11797.6 -80.3169 524.225 -102.625 -13624.2 GPRESSURE: 2975100 638.235 -151.567 633.65 -251.519 526.748 166.307 398.463 -30.153 -1389.49 PRESSAVG: 2975100 766.418 -216.116 166.627 -216.116 542.621 19.2989 190.592 -4.20681 -1335.59 GPRESSAVG: 2975100 764.755 -224.085 155.85 -220.59 546.453 22.1644 186.933 -11.5802 -1327.28 ENERGY: 2975100 6504.6666 12193.9474 5001.1944 250.8722 -113284.8198 1140.7060 3.4883 0.0000 35262.5941 -52927.3507 308.9489 -88189.9448 -52739.0836 309.8778 -12267.0868 -74.8369 455309.5938 -8.8499 -5.3572 SMD 2975200 -23.3878 -5.82853 -23.9501 0 0 -29.4499 PRESSURE: 2975200 -11152.4 -213.381 306.04 -213.381 -11882.2 101.212 317.373 84.8037 -13705.4 GPRESSURE: 2975200 689.72 18.4179 438.659 -46.4912 238.675 -92.3717 353.377 101.002 -1614.74 PRESSAVG: 2975200 776.156 -266.169 46.8321 -266.169 498.736 42.7873 64.1872 23.1402 -1313.68 GPRESSAVG: 2975200 779.275 -268.216 53.0981 -254.066 501.674 37.3682 70.546 24.9902 -1315.14 ENERGY: 2975200 6484.7637 12297.7346 5030.6881 249.6320 -113276.1772 1212.2642 1.2074 0.0000 35112.7777 -52887.1095 307.6363 -87999.8872 -52700.1527 309.5594 -12246.6720 -228.7822 456618.0840 -12.9293 -11.3983 SMD 2975300 -23.3196 -5.66572 -24.2599 0 0 -7.9988 PRESSURE: 2975300 -11797.3 30.5469 -36.7083 30.5469 -11945 -114.972 -33.5294 -137.082 -13448.6 GPRESSURE: 2975300 638.392 -96.6123 37.691 52.5695 234.821 -127.265 64.6251 -30.8611 -1348.22 PRESSAVG: 2975300 707.931 -227.313 7.16438 -227.313 454.814 -1.6584 15.0382 -21.3114 -1189.43 GPRESSAVG: 2975300 708.954 -222.621 0.715407 -230.631 458.657 2.07773 19.9485 -14.8482 -1198.52 ENERGY: 2975300 6452.8693 12209.7347 5018.1407 267.4851 -113431.9645 1256.4570 1.7983 0.0000 35335.3484 -52890.1309 309.5863 -88225.4793 -52703.7101 309.4178 -12396.9672 -158.3354 455272.4014 -8.8944 -10.3023 SMD 2975400 -23.1615 -6.21641 -24.3853 0 -0 0.646395 PRESSURE: 2975400 -11747.8 -259.626 -20.5774 -259.626 -11793 -335.018 -17.1471 -354.075 -13239.8 GPRESSURE: 2975400 802.191 -272.566 121.642 -334.621 646.7 -139.121 -133.936 -146.408 -874.124 PRESSAVG: 2975400 681.759 -166.235 42.3064 -166.235 469.425 -10.9915 49.6571 -33.021 -1144.7 GPRESSAVG: 2975400 689.302 -160.295 46.7225 -173.809 461.642 -3.56703 48.2359 -34.9174 -1143.77 ENERGY: 2975400 6370.4335 12374.4568 4988.2734 267.6853 -113638.3966 1542.6692 1.5794 0.0000 35210.3558 -52882.9434 308.4912 -88093.2991 -52696.8851 309.7054 -12260.1852 191.5892 455806.5614 2.1621 2.3915 SMD 2975500 -23.4325 -6.15156 -24.1716 0 0 -14.2731 PRESSURE: 2975500 -11584.6 -215.678 29.9375 -215.678 -11957.2 -268.179 46.0274 -268.661 -13065.2 GPRESSURE: 2975500 759.442 -77.0497 -43.4559 -8.57998 514.697 -123.821 57.3203 -166.439 -830.776 PRESSAVG: 2975500 697.423 -149.256 -33.4932 -149.256 439.07 -32.7919 -24.0947 -42.6688 -1130.44 GPRESSAVG: 2975500 688.49 -155.75 -30.4383 -148.633 430.568 -36.563 -26.7887 -36.3436 -1127.29 ENERGY: 2975500 6385.6827 12174.0394 5016.6605 258.5758 -113155.9977 1025.4680 1.2341 0.0000 35402.2784 -52892.0588 310.1727 -88294.3372 -52708.4757 309.2164 -12202.3399 147.7875 455932.5415 2.0166 -2.7441 SMD 2975600 -23.3859 -5.77769 -23.9107 0 0 -32.4693 PRESSURE: 2975600 -11843 -439.166 -7.70631 -439.166 -11901.9 -114.05 10.5009 -115.902 -13051.6 GPRESSURE: 2975600 799.595 -387.877 -107.556 -186.925 456.22 -193.764 -137.965 -1.73424 -793.072 PRESSAVG: 2975600 719.854 -240.664 -83.1872 -240.664 452.424 15.6117 -65.245 14.5229 -1094.07 GPRESSAVG: 2975600 729.002 -231.094 -85.1657 -234.412 454.246 22.3202 -70.6504 -2.48401 -1103.31 ENERGY: 2975600 6375.6444 12365.8619 4959.5263 261.3941 -113585.6102 1412.6042 1.7611 0.0000 35396.2451 -52812.5731 310.1199 -88208.8182 -52621.7809 310.0085 -12265.5250 154.2478 455440.4095 26.0677 26.6469 SMD 2975700 -23.1135 -5.09832 -23.8221 0 0 -38.6927 PRESSURE: 2975700 -11593.4 -493.708 4.85282 -493.708 -11456 -260.239 28.795 -255.03 -12906.9 GPRESSURE: 2975700 643.321 -193.307 100.112 -314.315 775.507 -42.363 212.938 -20.9088 -813.96 PRESSAVG: 2975700 633.567 -111.96 -38.5268 -111.96 540.831 -39.0768 -20.3006 -36.1545 -1193.26 GPRESSAVG: 2975700 624.56 -115.52 -36.416 -116.31 541.965 -49.0637 -13.4401 -31.6758 -1188.94 ENERGY: 2975700 6363.8268 12324.4853 4992.0154 252.0685 -113651.9380 1350.9330 1.8667 0.0000 35494.6502 -52872.0921 310.9820 -88366.7423 -52689.6496 310.3987 -11985.4485 201.6226 455399.5957 -6.2882 -7.4732 SMD 2975800 -22.9733 -5.24407 -23.9275 0 0 -31.442 PRESSURE: 2975800 -11786.1 -472.879 -335.127 -472.879 -12261.2 -7.1443 -308.889 -16.0007 -13529.9 GPRESSURE: 2975800 190.643 -230.458 -228.923 -99.3658 -30.454 -7.5036 -284.966 146.806 -1313.82 PRESSAVG: 2975800 613.318 -102.574 6.92047 -102.574 380.547 -13.9617 34.9598 -17.4697 -1058.52 GPRESSAVG: 2975800 608.198 -98.8126 6.53659 -100.575 380.339 -5.08755 35.5921 -14.9755 -1057.26 ENERGY: 2975800 6413.6532 12395.6896 4996.8919 264.4531 -113292.5828 1133.8660 2.3283 0.0000 35255.0533 -52830.6475 308.8829 -88085.7008 -52644.2185 310.3583 -12525.7334 -384.5427 455920.3862 -21.5527 -22.9069 SMD 2975900 -22.682 -5.9204 -23.9972 0 0 -26.6691 PRESSURE: 2975900 -11163.6 -67.8811 190.35 -67.8811 -11763.4 -112.204 207.172 -120.783 -13033.5 GPRESSURE: 2975900 994.462 -100.972 46.9169 99.788 495.79 53.4485 153.397 -176.068 -991.728 PRESSAVG: 2975900 777.407 -140.423 16.1212 -140.423 374.411 5.50446 35.6801 -2.47048 -1119.93 GPRESSAVG: 2975900 785.115 -146.539 9.2496 -142.14 378.56 5.73772 32.4903 -1.24141 -1119.98 ENERGY: 2975900 6370.8343 12324.7654 5033.0315 245.3803 -113646.3325 1362.6709 1.9854 0.0000 35491.5335 -52816.1310 310.9547 -88307.6645 -52624.1183 310.5176 -11986.8300 166.1747 454587.6900 10.6295 14.5652 SMD 2976000 -22.844 -5.72022 -23.7908 0 0 -41.0763 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2976000 -11284.6 -196.21 4.62965 -196.21 -11458.5 -224.644 18.6379 -235.388 -13032.5 GPRESSURE: 2976000 761.917 -200.941 -16.7248 22.3913 665.046 -180.397 85.4738 24.8252 -891.424 PRESSAVG: 2976000 668.43 -124.271 21.7411 -124.271 400.634 123.936 39.0808 114.164 -1130.84 GPRESSAVG: 2976000 676.03 -126.642 16.6572 -130.898 389.876 115.104 33.5531 118.742 -1130.73 TIMING: 2976000 CPU: 69236.7, 0.0234474/step Wall: 69236.7, 0.0234474/step, 19.6958 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2976000 6447.5319 12164.9140 5011.6268 246.4702 -113243.9767 1216.2455 1.5407 0.0000 35457.3406 -52698.3070 310.6552 -88155.6476 -52515.8937 310.8741 -11925.1728 178.5129 455155.8743 -20.5911 -21.6095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2976000 WRITING COORDINATES TO DCD FILE AT STEP 2976000 WRITING COORDINATES TO RESTART FILE AT STEP 2976000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2976000 FINISHED WRITING RESTART VELOCITIES SMD 2976100 -23.0648 -5.58548 -23.769 0 0 -42.6599 PRESSURE: 2976100 -11595.5 -125.782 -47.6869 -125.782 -11672.2 -81.9806 -42.033 -94.4448 -13322.4 GPRESSURE: 2976100 698.882 -81.0541 -123.29 172.083 281.925 -67.3455 119.433 -5.70257 -1135.96 PRESSAVG: 2976100 749.125 -107.91 35.542 -107.91 318.59 79.1964 44.3273 68.1269 -1102.4 GPRESSAVG: 2976100 737.777 -104.186 47.0397 -106.818 320.452 94.8924 49.964 57.2491 -1100.36 ENERGY: 2976100 6483.3851 12242.2300 4979.1978 253.8496 -113406.4271 1176.7221 0.9458 0.0000 35563.4026 -52706.6942 311.5844 -88270.0968 -52519.3903 311.4021 -12196.7127 -51.7179 454965.1213 -11.5603 -14.0424 SMD 2976200 -23.1302 -5.38536 -23.8163 0 0 -39.4406 PRESSURE: 2976200 -12151.1 -223.304 94.2729 -223.304 -11415.8 326.387 105.674 307.328 -13055.6 GPRESSURE: 2976200 452.343 -181.077 193.091 -192.571 431.394 -76.6742 172.03 -14.7071 -1012.95 PRESSAVG: 2976200 703.348 -143.949 95.5926 -143.949 491.135 131.737 104.326 117.496 -1217.88 GPRESSAVG: 2976200 708.811 -140.995 98.1433 -142.201 501.65 114.385 104.143 122.489 -1223.36 ENERGY: 2976200 6465.2391 12322.0575 5022.3285 245.0307 -113198.1867 1002.7739 1.3712 0.0000 35397.4342 -52741.9516 310.1303 -88139.3858 -52555.2531 311.0378 -12207.4968 -43.0712 455758.9994 -7.8006 -4.3005 LDB: ============= START OF LOAD BALANCING ============== 69285.8 LDB: ============== END OF LOAD BALANCING =============== 69285.8 SMD 2976300 -23.2884 -5.77873 -23.5781 0 0 -56.0628 PRESSURE: 2976300 -11731.8 192.879 400.13 192.879 -11587.2 450.995 412.153 428.621 -13846.9 GPRESSURE: 2976300 717.787 37.6873 150.419 151.499 396.936 262.275 153.722 307.314 -1654.38 PRESSAVG: 2976300 752.393 -12.0946 121.299 -12.0946 556.843 135.471 134.722 114.686 -1236.57 GPRESSAVG: 2976300 753.175 -9.40665 106.603 -0.60078 556.544 143.146 126.33 110.521 -1230.97 ENERGY: 2976300 6414.1480 12286.3577 5017.1351 246.4613 -113464.2469 1051.9693 2.3968 0.0000 35677.6337 -52768.1451 312.5852 -88445.7788 -52573.2588 311.3814 -12388.6500 -179.8852 455303.3796 24.2223 26.2481 LDB: ============= START OF LOAD BALANCING ============== 69288.1 LDB: TIME 69288.1 LOAD: AVG 1.53424 MAX 1.57996 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25371 LDB: TIME 69288.1 LOAD: AVG 1.53424 MAX 1.57996 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25371 LDB: ============== END OF LOAD BALANCING =============== 69288.1 SMD 2976400 -23.0638 -5.76143 -23.6243 0 0 -52.9247 PRESSURE: 2976400 -11610.4 58.4711 148.351 58.4711 -11342.2 381.801 155.352 363.009 -12708.6 GPRESSURE: 2976400 750.086 112.907 101.824 28.5896 622.604 37.2222 113.806 162.833 -907.103 PRESSAVG: 2976400 702.532 -40.8827 69.5273 -40.8827 441.135 115.562 74.7137 94.3785 -1170.86 GPRESSAVG: 2976400 704.653 -47.897 72.8778 -49.9095 439.459 115.078 75.8946 96.3443 -1176.83 ENERGY: 2976400 6455.5038 12308.3579 5042.8223 243.0563 -113261.6327 1067.8340 1.4252 0.0000 35329.9945 -52812.6387 309.5394 -88142.6331 -52627.7622 310.4909 -11887.0911 155.1959 453933.7009 -9.0650 -10.9046 SMD 2976500 -23.0409 -5.87194 -23.6857 0 0 -48.7245 PRESSURE: 2976500 -11112.3 89.5712 -45.8831 89.5712 -12197 85.3355 -31.1595 67.9192 -13472.2 GPRESSURE: 2976500 1138.29 -152.555 -127.257 -158.001 154.9 -53.1345 -190.343 -9.74658 -1286.33 PRESSAVG: 2976500 721.576 -79.3263 52.618 -79.3263 493.534 174.656 63.1472 157.163 -1177.84 GPRESSAVG: 2976500 721.143 -80.9982 55.4069 -76.592 498.734 173.676 69.8179 153.92 -1171.05 ENERGY: 2976500 6490.9043 12332.3366 4997.5963 261.6994 -113429.5709 1135.0104 1.6896 0.0000 35275.5668 -52934.7673 309.0626 -88210.3341 -52750.3714 309.6782 -12260.4835 2.2885 454435.2174 12.4228 16.2762 SMD 2976600 -23.1055 -5.75423 -23.6958 0 0 -48.0961 PRESSURE: 2976600 -11310 74.3723 -29.0915 74.3723 -11994.8 16.007 -13.4064 -1.95188 -13680.4 GPRESSURE: 2976600 822.309 -71.2136 -76.5943 -147.208 407.571 -96.0245 161.788 -23.4989 -1342.76 PRESSAVG: 2976600 752.018 -47.4462 140.238 -47.4462 439.648 62.3937 159.682 48.0067 -1294.54 GPRESSAVG: 2976600 747.125 -42.3402 144.38 -45.0438 440.1 67.5108 158.659 43.8179 -1291.07 ENERGY: 2976600 6477.4907 12359.7438 5006.5154 246.3268 -113421.3376 1108.8686 0.9018 0.0000 35381.8196 -52839.6709 309.9935 -88221.4905 -52657.6082 310.5297 -12328.3679 -37.6275 453766.7650 -34.2903 -34.6135 SMD 2976700 -23.4528 -5.42634 -23.5128 0 0 -60.878 PRESSURE: 2976700 -12075.1 4.97713 238.043 4.97713 -11813 127.663 244.147 115.413 -14151.9 GPRESSURE: 2976700 397.967 78.2893 164.269 16.1186 343.078 233.194 184.881 233.534 -1702.03 PRESSAVG: 2976700 861.587 -138.621 106.29 -138.621 427.983 -61.5355 117.765 -72.6851 -1249.37 GPRESSAVG: 2976700 861.529 -132.221 109.054 -144.09 410.142 -69.3039 115.977 -53.468 -1257.14 ENERGY: 2976700 6428.6237 12211.9783 4967.9924 233.9368 -113044.3758 990.7552 0.3824 0.0000 35401.9105 -52808.7965 310.1695 -88210.7070 -52621.7340 309.9657 -12679.9892 -320.3280 454198.4608 13.4010 4.8452 SMD 2976800 -23.3362 -5.4018 -23.6458 0 0 -51.7033 PRESSURE: 2976800 -11736.2 -130.736 258.025 -130.736 -11971.3 -211.451 267.317 -221.9 -13771.3 GPRESSURE: 2976800 600.098 -59.6075 232.081 -5.36616 373.818 82.921 178.653 -77.7646 -1415.84 PRESSAVG: 2976800 688.965 -34.9557 113.215 -34.9557 490.403 -4.64413 122.814 -16.2369 -1159.94 GPRESSAVG: 2976800 688.388 -44.0781 97.1529 -34.3977 495.581 -4.06234 133.396 -17.034 -1151.77 ENERGY: 2976800 6517.1867 12334.7217 4973.7406 263.5149 -113423.3030 1326.5393 0.6894 0.0000 35248.8559 -52758.0545 308.8286 -88006.9104 -52571.2615 310.6042 -12492.9029 -147.3076 454445.6087 6.4761 10.7330 SMD 2976900 -23.2512 -5.82799 -23.5562 0 0 -58.0029 PRESSURE: 2976900 -11240.1 -665.122 -190.101 -665.122 -11279.5 82.252 -177.685 76.182 -13116.8 GPRESSURE: 2976900 959.222 -429.015 -109.332 -360.198 945.587 81.5522 -50.4988 -38.4298 -1133.97 PRESSAVG: 2976900 708.338 -83.7681 35.3979 -83.7681 355.309 4.65691 45.7331 -3.43973 -1079.85 GPRESSAVG: 2976900 708.354 -82.0238 55.2822 -83.859 363.276 -0.438975 44.9823 -11.1714 -1094.55 ENERGY: 2976900 6378.2040 12493.0963 4974.7396 247.7709 -113282.0748 1070.5507 0.9081 0.0000 35398.8051 -52718.0003 310.1423 -88116.8054 -52529.4651 310.6216 -11878.8410 256.9477 455697.2961 -5.4014 -7.6397 SMD 2977000 -23.1987 -5.93966 -23.5096 0 0 -61.306 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2977000 -11274.3 -26.3483 60.7101 -26.3483 -11813.9 -69.7837 71.553 -79.5227 -13422.5 GPRESSURE: 2977000 797.29 -130.751 37.7898 -58.3154 494.75 -65.2754 10.2214 -92.6963 -1421.74 PRESSAVG: 2977000 742.322 -114.53 51.6875 -114.53 551.285 -6.49 65.0691 -13.6762 -1223.42 GPRESSAVG: 2977000 737.167 -123.322 41.4749 -108.486 549.53 5.70362 51.4671 -7.10228 -1221 TIMING: 2977000 CPU: 69260.1, 0.0233644/step Wall: 69260.1, 0.0233644/step, 19.6196 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2977000 6427.5668 12397.4246 5050.2580 249.6564 -113572.9146 1340.2001 0.8596 0.0000 35360.6795 -52746.2696 309.8083 -88106.9491 -52557.1261 310.3469 -12170.2164 -43.2323 455059.3052 23.3946 21.8997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2977000 WRITING COORDINATES TO DCD FILE AT STEP 2977000 WRITING COORDINATES TO RESTART FILE AT STEP 2977000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2977000 FINISHED WRITING RESTART VELOCITIES SMD 2977100 -23.6108 -6.24388 -23.6117 0 0 -54.2847 PRESSURE: 2977100 -11302.5 -91.8064 -325.679 -91.8064 -11780.7 -317.08 -318.081 -326.426 -13328.6 GPRESSURE: 2977100 671.095 -113.46 -189.59 -40.8171 518.291 115.754 -61.5479 -72.1201 -1154.24 PRESSAVG: 2977100 745.893 -14.7319 -5.49368 -14.7319 640.007 -47.9155 0.0889406 -54.2882 -1315.27 GPRESSAVG: 2977100 750.702 -10.9879 6.59101 -17.6187 641.107 -51.1635 2.46636 -67.1101 -1304.4 ENERGY: 2977100 6475.3939 12305.4456 5028.1451 239.4185 -113530.4605 1276.4622 1.0092 0.0000 35348.9964 -52855.5897 309.7059 -88204.5861 -52672.8070 310.0874 -12137.2621 11.7164 455785.9131 23.5425 29.1353 SMD 2977200 -23.7706 -6.21844 -23.8289 0 0 -39.2611 PRESSURE: 2977200 -11460.3 -380.098 -173.547 -380.098 -11567.8 -382.367 -157.643 -395.505 -13276.4 GPRESSURE: 2977200 888.76 -205.435 -146.231 -456.793 457.823 -71.4861 78.2502 -50.3963 -1140.64 PRESSAVG: 2977200 701.07 -121.476 -65.0715 -121.476 476.25 -12.3152 -50.0047 -26.8693 -1225.2 GPRESSAVG: 2977200 707.692 -118.973 -74.8745 -124.085 474.39 -10.0592 -44.9058 -22.397 -1224.49 ENERGY: 2977200 6407.5219 12144.4484 5021.3496 246.7511 -113512.3198 1237.7274 1.1646 0.0000 35543.3044 -52910.0524 311.4083 -88453.3568 -52720.5764 309.7524 -12101.4821 68.6486 455500.8675 -15.9598 -14.1375 SMD 2977300 -23.6715 -6.06725 -23.9701 0 0 -29.5247 PRESSURE: 2977300 -11311.8 -98.5086 -27.9209 -98.5086 -11730.5 5.74111 -3.59302 -21.3544 -13824.4 GPRESSURE: 2977300 765.244 -61.341 -39.5106 16.2138 359.962 49.8295 169.539 -107.383 -1328.98 PRESSAVG: 2977300 807.907 -45.7286 -137.064 -45.7286 503.473 -3.5 -121.826 -22.897 -1235.94 GPRESSAVG: 2977300 802.132 -35.9224 -130.626 -48.622 502.084 -7.53426 -127.184 -19.766 -1241.5 ENERGY: 2977300 6443.8305 12325.6851 4985.4942 251.0650 -113480.4409 1366.1278 2.2762 0.0000 35172.8275 -52933.1346 308.1624 -88105.9620 -52754.5675 309.9724 -12288.8827 -67.9233 455894.8938 25.1471 20.9045 SMD 2977400 -23.2879 -6.02916 -23.651 0 0 -51.7629 PRESSURE: 2977400 -11453.9 -29.5214 -315.241 -29.5214 -11517.9 -28.6509 -298.391 -56.2653 -14018.7 GPRESSURE: 2977400 619.067 -186.777 -138.973 75.4987 320.255 -56.9196 10.784 -73.2625 -1729.7 PRESSAVG: 2977400 883.74 -21.0115 -64.3303 -21.0115 546.999 -60.7951 -44.3668 -89.3956 -1439.65 GPRESSAVG: 2977400 881.533 -36.4412 -62.8992 -16.3205 553.242 -60.4057 -39.0797 -88.7749 -1439.8 ENERGY: 2977400 6406.3878 12412.6964 4960.5191 237.3332 -113319.7885 1286.9426 2.3483 0.0000 35144.9579 -52868.6033 307.9183 -88013.5612 -52683.2961 309.3182 -12330.1893 -263.4597 456247.4686 -2.9697 -1.6764 SMD 2977500 -22.742 -6.19179 -23.3758 0 0 -70.9501 PRESSURE: 2977500 -11470.2 -310.924 -127.65 -310.924 -11379.2 125.506 -120.147 107.627 -13265 GPRESSURE: 2977500 774.579 -260.44 73.74 -195.524 685.424 -70.116 -229.441 114.085 -1131.9 PRESSAVG: 2977500 852.84 10.6508 -71.7239 10.6508 405.541 -65.4468 -61.5521 -87.8995 -1276.87 GPRESSAVG: 2977500 848.613 14.4757 -82.1627 6.15549 404.921 -68.7068 -56.6023 -85.0097 -1271.54 ENERGY: 2977500 6400.9949 12356.7146 5011.5389 249.9932 -113515.6000 1461.7656 1.5615 0.0000 35244.7830 -52788.2483 308.7929 -88033.0313 -52603.9006 309.3422 -12038.1206 109.3666 457869.9615 -6.1643 -6.0007 SMD 2977600 -22.7385 -5.48464 -23.331 0 0 -74.1353 PRESSURE: 2977600 -11895.3 -126.753 -121.337 -126.753 -12323.3 -7.45118 -110.405 -37.5717 -13690.7 GPRESSURE: 2977600 677.808 -193.806 -163.532 53.2305 108.474 35.3278 -155.883 -10.8157 -1219.59 PRESSAVG: 2977600 728.433 29.8855 39.89 29.8855 487.236 51.7495 50.4284 26.656 -1267.23 GPRESSAVG: 2977600 740.064 32.5777 40.3039 40.6147 479.887 53.1001 38.1975 17.6584 -1261.62 ENERGY: 2977600 6468.3953 12287.1290 4968.2824 249.2448 -113411.5023 1225.1400 2.9576 0.0000 35376.4535 -52833.8998 309.9465 -88210.3533 -52646.3992 309.8504 -12636.4409 -144.4364 456632.0794 -17.1863 -13.8890 SMD 2977700 -23.0462 -5.57816 -23.2534 0 0 -79.5955 PRESSURE: 2977700 -11134.8 -377.76 142.912 -377.76 -12040.2 -299.799 137.146 -327.444 -13908.9 GPRESSURE: 2977700 963.437 -230.288 64.7189 -166.955 488.77 -52.0195 136.114 -182.503 -1573.59 PRESSAVG: 2977700 830.834 94.2327 59.7989 94.2327 451.178 -87.6059 59.9432 -117.358 -1247.08 GPRESSAVG: 2977700 820.701 94.9782 54.2223 88.2596 451.552 -82.5423 68.1901 -119.02 -1254.54 ENERGY: 2977700 6389.4364 12356.9902 4998.2579 243.3482 -113407.2608 1223.2095 2.7254 0.0000 35436.6169 -52756.6763 310.4736 -88193.2932 -52568.4384 310.1466 -12361.2716 -40.4612 455888.9099 11.6440 5.9039 SMD 2977800 -23.5257 -5.8956 -23.7677 0 0 -43.9294 PRESSURE: 2977800 -10807.7 -534.011 -61.9902 -534.011 -11587.6 -459.509 -67.3505 -477.973 -12902.8 GPRESSURE: 2977800 1021.57 -332.83 -42.6403 -144.184 803.746 -119.631 -121.35 -213.327 -813.818 PRESSAVG: 2977800 848.351 -35.6735 33.796 -35.6735 480.204 0.210431 30.9583 -25.6593 -1314.72 GPRESSAVG: 2977800 838.674 -30.2861 40.922 -28.8981 480.212 -5.97678 31.708 -19.6023 -1316.87 ENERGY: 2977800 6376.3703 12368.2500 5000.6807 259.1380 -113511.5801 1399.5205 1.3794 0.0000 35378.8821 -52727.3591 309.9678 -88106.2412 -52543.7821 310.2483 -11766.0095 337.1665 455639.3036 4.6132 0.6703 SMD 2977900 -23.5908 -6.11395 -24.2212 0 0 -12.4951 PRESSURE: 2977900 -11256.9 -201.642 -224.859 -201.642 -10966.3 78.0301 -232.056 52.749 -12997 GPRESSURE: 2977900 1117.36 -300.411 -71.9817 -155.367 1117.01 132.119 -148.047 -68.4129 -800.895 PRESSAVG: 2977900 845.212 -88.8454 -102.24 -88.8454 477.467 11.5521 -106.565 -8.8869 -1328.61 GPRESSAVG: 2977900 861.057 -105.357 -100.597 -88.7688 476.032 21.6073 -108.562 -9.19908 -1325.37 ENERGY: 2977900 6409.8807 12160.2603 5007.0022 250.6503 -113651.0311 1490.9834 1.7900 0.0000 35537.6623 -52792.8018 311.3589 -88330.4641 -52604.2561 310.7242 -11740.0579 477.8244 454334.0001 -1.9761 3.9070 SMD 2978000 -23.5671 -6.37856 -24.3078 0 0 -6.54313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2978000 -11128.4 -286.013 233.039 -286.013 -11687.9 20.7871 230.434 -9.3036 -12862.1 GPRESSURE: 2978000 902.631 -95.5288 175.135 -266.524 615.252 77.2156 225.644 -102.405 -750.087 PRESSAVG: 2978000 713.756 -105.392 -51.0985 -105.392 484.233 -42.7875 -55.1958 -72.3294 -1209.86 GPRESSAVG: 2978000 715.163 -89.7321 -50.5955 -108.816 476.36 -44.5297 -55.12 -68.9951 -1212.09 TIMING: 2978000 CPU: 69283.3, 0.0231567/step Wall: 69283.3, 0.0231567/step, 19.4387 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2978000 6370.7807 12277.2214 5087.0453 241.0626 -113600.0895 1456.0580 2.7393 0.0000 35421.6058 -52743.5764 310.3421 -88165.1822 -52557.2134 310.9593 -11892.8075 255.9319 454884.8602 -3.9553 -6.8555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2978000 WRITING COORDINATES TO DCD FILE AT STEP 2978000 WRITING COORDINATES TO RESTART FILE AT STEP 2978000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2978000 FINISHED WRITING RESTART VELOCITIES SMD 2978100 -23.5715 -6.30096 -23.9813 0 0 -29.2979 PRESSURE: 2978100 -11307.4 -472.471 -273.617 -472.471 -11536.5 -131.955 -270.501 -155.285 -12664.9 GPRESSURE: 2978100 885.818 -169.07 -159.01 -274.244 731.797 -55.0379 -169.003 -184.753 -389.586 PRESSAVG: 2978100 738.84 -102.292 -47.4533 -102.292 524.133 9.85714 -49.8013 -13.4462 -1275.02 GPRESSAVG: 2978100 738.211 -109.229 -53.2173 -101.078 527.919 3.85001 -42.5449 -15.9765 -1280.45 ENERGY: 2978100 6416.9489 12284.0872 5035.2998 241.0509 -113664.9859 1395.2314 1.8418 0.0000 35523.3919 -52767.1339 311.2339 -88290.5257 -52574.3746 310.2465 -11836.2701 409.3431 454631.2659 -4.0174 -4.7720 SMD 2978200 -23.1107 -5.70107 -23.4713 0 0 -64.8056 PRESSURE: 2978200 -11609.9 177.907 134.347 177.907 -11851.7 -144.442 141.539 -161.305 -13901.6 GPRESSURE: 2978200 303.248 470.395 59.297 167.963 130.451 -150.946 159.299 -280.616 -1696.73 PRESSAVG: 2978200 840.31 -61.3174 -20.8892 -61.3174 462.546 -56.9056 -19.2817 -79.4535 -1210.54 GPRESSAVG: 2978200 836.04 -59.3776 -17.228 -64.7063 467.948 -46.3909 -21.5796 -68.4188 -1205.81 ENERGY: 2978200 6472.6459 12341.8390 5034.2723 268.1834 -113223.1525 1056.8625 1.1893 0.0000 35266.8868 -52781.2734 308.9865 -88048.1602 -52592.8743 310.4310 -12454.3703 -421.0100 456242.0241 30.7736 32.7249 SMD 2978300 -23.5849 -5.44943 -23.6625 0 0 -51.5854 PRESSURE: 2978300 -10882 -255.13 26.8926 -255.13 -11025.4 -271.942 31.8745 -280.696 -13380.2 GPRESSURE: 2978300 1194.93 -153.167 -58.4564 -338.914 1000.35 -251.427 -115.45 -122.508 -983.382 PRESSAVG: 2978300 660.723 -66.2069 -39.5467 -66.2069 552.268 25.1665 -30.9224 15.3266 -1145.09 GPRESSAVG: 2978300 662.083 -69.4588 -29.8708 -73.9769 554.598 28.0145 -41.2716 14.4074 -1133.68 ENERGY: 2978300 6396.6221 12207.8328 5081.9201 258.7400 -113296.8390 1353.1983 2.1634 0.0000 35146.9622 -52849.4001 307.9358 -87996.3623 -52668.3923 309.7339 -11762.5435 403.9661 456501.3636 22.6331 27.6676 SMD 2978400 -24.033 -6.0067 -23.9506 0 0 -31.6376 PRESSURE: 2978400 -11871.8 136.995 -84.66 136.995 -11971.9 -205.398 -80.319 -225.908 -13485.5 GPRESSURE: 2978400 430.957 255.542 -33.9092 81.1477 104.073 20.5337 -177.411 -99.987 -1357.83 PRESSAVG: 2978400 567.148 -76.033 17.6068 -76.033 474.649 -88.0441 19.8537 -104.775 -1110.1 GPRESSAVG: 2978400 574.565 -68.2134 12.5606 -69.587 462.516 -96.0316 15.9402 -106.855 -1115.59 ENERGY: 2978400 6322.4224 12307.8109 5044.5224 264.3261 -113288.5196 1109.5737 2.1444 0.0000 35418.3248 -52819.3948 310.3133 -88237.7196 -52623.9438 308.7582 -12443.0825 -274.2672 456849.5836 -22.7669 -26.1704 SMD 2978500 -23.732 -6.36761 -24.406 0 0 -0.0717702 PRESSURE: 2978500 -12096.9 261.271 129.134 261.271 -12346.5 277.772 129.722 256.243 -13810.5 GPRESSURE: 2978500 159.513 64.6898 63.4465 -11.0209 67.1571 394.5 49.9167 131.747 -1421.75 PRESSAVG: 2978500 464.284 -54.3713 -113.851 -54.3713 416.795 29.91 -111.206 11.0385 -908.813 GPRESSAVG: 2978500 467.48 -56.8489 -115.376 -53.2464 422.856 25.1922 -95.725 11.2623 -918.48 ENERGY: 2978500 6416.8251 12299.6110 5081.1468 237.9842 -113299.9908 1071.4131 1.6811 0.0000 35338.9089 -52852.4206 309.6175 -88191.3295 -52663.1159 310.0449 -12751.3052 -398.3607 457206.0250 -9.2447 -9.3813 SMD 2978600 -23.1815 -6.26469 -24.7297 0 -0 22.3548 PRESSURE: 2978600 -11580.3 -202.91 -275.444 -202.91 -11898.1 -223.204 -283.216 -241.962 -13620.3 GPRESSURE: 2978600 667.655 -187.594 -186.844 -259.944 510.21 12.0525 -296.046 -178.445 -1304.18 PRESSAVG: 2978600 607.767 -53.8057 -56.5767 -53.8057 545.133 -76.4073 -58.3525 -96.0034 -1129.34 GPRESSAVG: 2978600 593.704 -65.9757 -58.3177 -43.7842 546.788 -68.3685 -62.48 -104.013 -1122.83 ENERGY: 2978600 6474.4685 12233.3045 5015.5315 261.7607 -113534.4692 1401.2118 1.3841 0.0000 35232.8820 -52913.9263 308.6886 -88146.8082 -52729.1334 309.5142 -12366.2517 -42.1058 456627.9570 7.8524 5.8865 SMD 2978700 -22.9815 -6.28392 -24.6054 0 -0 13.647 PRESSURE: 2978700 -11156.7 -13.604 78.3481 -13.604 -11082.9 -376.38 68.9862 -392.363 -12812.5 GPRESSURE: 2978700 1115.37 -87.1509 30.8697 -124.535 969.737 -219.006 24.5226 -222.171 -659.882 PRESSAVG: 2978700 624.513 -44.0415 -5.61661 -44.0415 468.784 -124.966 -14.357 -143.912 -1140.39 GPRESSAVG: 2978700 620.657 -26.8777 -5.25811 -51.7202 472.163 -127.436 -13.3326 -139.814 -1149.64 ENERGY: 2978700 6457.6872 12226.5073 5052.8285 257.2617 -113403.2729 1381.6357 1.1083 0.0000 35132.1423 -52894.1018 307.8060 -88026.2441 -52713.8703 309.4537 -11684.0253 475.0762 456582.6148 -15.6987 -18.9415 SMD 2978800 -22.7587 -6.34593 -24.8402 0 -0 29.8923 PRESSURE: 2978800 -11556.4 -555.965 -171.006 -555.965 -11701.6 -129.974 -185.614 -148.864 -13146.8 GPRESSURE: 2978800 631.291 -259.182 -139.102 -406.469 612.347 126.967 -273.497 -183.931 -907.21 PRESSAVG: 2978800 604.605 -54.8638 -12.4391 -54.8638 556.755 -92.5904 -23.2678 -107.624 -1149.47 GPRESSAVG: 2978800 609.453 -53.3102 -6.96887 -54.1313 549.402 -91.2411 -31.6109 -105.935 -1140.46 ENERGY: 2978800 6455.4670 12287.4442 5054.3694 234.5594 -113663.1268 1525.9401 1.3941 0.0000 35234.1677 -52869.7849 308.6999 -88103.9526 -52688.0285 309.3144 -12134.9345 112.1429 455455.4911 3.9618 6.1318 SMD 2978900 -22.3851 -6.39179 -24.9897 0 -0 40.2065 PRESSURE: 2978900 -11043.8 -26.9136 256.574 -26.9136 -11320.7 149.505 242.506 136.483 -12656.4 GPRESSURE: 2978900 1085.1 -13.6942 331.56 -19.735 679.269 101.048 0.0990853 -114.73 -563.011 PRESSAVG: 2978900 654.211 -150.926 36.2414 -150.926 503.319 -34.4973 23.0565 -50.3007 -1080.87 GPRESSAVG: 2978900 662.142 -152.523 34.6546 -149.527 507.664 -34.4387 25.2726 -59.8032 -1084.11 ENERGY: 2978900 6264.4301 12316.7701 5087.4771 227.9267 -113260.3772 1186.9065 2.9078 0.0000 35300.8483 -52873.1107 309.2841 -88173.9590 -52682.2339 309.8467 -11673.6312 400.4534 455805.6814 25.5525 28.5658 SMD 2979000 -22.2559 -6.48919 -25.1008 0 -0 47.8586 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2979000 -12124.2 -285.355 63.1265 -285.355 -11835.1 -48.299 58.4413 -56.0452 -13213.8 GPRESSURE: 2979000 64.9264 -239.544 -60.5908 -319.934 304.215 -17.047 -177.618 -50.574 -1373.1 PRESSAVG: 2979000 582.552 -20.7069 32.7188 -20.7069 569.419 -56.491 21.6534 -72.3591 -1137.07 GPRESSAVG: 2979000 577.963 -28.5826 31.5727 -26.5292 565.368 -61.7803 16.9372 -65.3607 -1131.01 TIMING: 2979000 CPU: 69306.5, 0.0232205/step Wall: 69306.5, 0.0232205/step, 19.4859 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2979000 6441.3794 12269.9148 5013.4552 237.6757 -113420.8435 1128.8988 2.4360 0.0000 35420.1237 -52906.9600 310.3291 -88327.0837 -52722.5243 309.8756 -12391.0488 -334.6543 456341.9585 4.9663 4.1077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2979000 WRITING COORDINATES TO DCD FILE AT STEP 2979000 WRITING COORDINATES TO RESTART FILE AT STEP 2979000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2979000 FINISHED WRITING RESTART VELOCITIES SMD 2979100 -22.5071 -5.88367 -24.4987 0 -0 5.95586 PRESSURE: 2979100 -12295.9 -396.97 171.873 -396.97 -12567.3 142.79 177.93 128.595 -13990.9 GPRESSURE: 2979100 17.9933 -204.756 26.1594 -312.545 4.49759 125.522 71.3893 29.8797 -1878.32 PRESSAVG: 2979100 530.457 -108.814 27.0148 -108.814 587.434 -13.9078 24.3561 -24.5426 -1172.33 GPRESSAVG: 2979100 526.4 -118.14 22.8154 -107.295 592.784 -11.0347 35.4233 -27.8208 -1180.29 ENERGY: 2979100 6473.0870 12363.2078 5060.0710 260.7138 -113442.8758 1033.2047 2.4300 0.0000 35344.2915 -52905.8701 309.6647 -88250.1615 -52718.4238 309.5413 -12951.3875 -618.6109 456989.0198 -18.1452 -20.3683 SMD 2979200 -22.5599 -6.15736 -24.683 0 -0 18.6915 PRESSURE: 2979200 -11872.1 -329.188 96.7438 -329.188 -12244.7 1.92653 107.848 -7.42375 -13855.6 GPRESSURE: 2979200 533.479 -119.762 -52.3487 -182.696 166.677 150.782 41.0378 141.036 -1738.12 PRESSAVG: 2979200 585.923 -62.2681 22.6534 -62.2681 626.764 12.3135 27.8377 3.03013 -1114.33 GPRESSAVG: 2979200 593.026 -55.1743 26.7313 -62.9706 625.686 13.4117 22.0489 3.46261 -1112.9 ENERGY: 2979200 6529.3185 12333.8618 5098.2000 234.2021 -113347.0370 1131.2543 1.7982 0.0000 35188.4787 -52829.9234 308.2996 -88018.4021 -52644.6924 309.8113 -12657.4713 -345.9894 455792.6410 32.7847 35.2711 SMD 2979300 -22.6719 -6.29634 -25.2426 0 -0 57.4974 PRESSURE: 2979300 -11868.5 85.1543 -82.0663 85.1543 -11691.3 121.507 -91.3387 109.01 -13504 GPRESSURE: 2979300 651.136 8.25344 -40.1448 20.4677 461.141 239.502 -2.8643 210.045 -1203.39 PRESSAVG: 2979300 520.9 -171.335 79.1435 -171.335 619.837 12.585 81.8447 1.9637 -1231.2 GPRESSAVG: 2979300 519.958 -172.334 79.519 -173.927 617.017 23.2743 83.1827 -0.61703 -1230.81 ENERGY: 2979300 6352.8633 12439.7691 5017.6596 225.0352 -113348.4020 1029.6278 0.7255 0.0000 35438.8464 -52843.8751 310.4931 -88282.7215 -52654.7590 309.8824 -12354.6126 -30.3697 455696.4322 -30.1547 -31.2788 SMD 2979400 -22.5944 -6.35711 -24.7559 0 -0 23.6177 PRESSURE: 2979400 -11626.5 -240.097 310.86 -240.097 -11844.1 -11.2487 299.789 -23.1713 -13615.4 GPRESSURE: 2979400 709.112 -268.992 266.448 -362.707 381.271 45.4375 450.641 -9.0646 -1319.56 PRESSAVG: 2979400 648.696 -99.9189 101.096 -99.9189 551.483 32.0223 90.1838 22.9859 -1260.08 GPRESSAVG: 2979400 639.589 -100.896 101.784 -102.86 555.19 21.2756 91.5769 32.3653 -1253.76 ENERGY: 2979400 6422.6810 12359.5132 5066.6544 257.2761 -113295.6744 1056.2007 0.6687 0.0000 35379.5503 -52753.1301 309.9736 -88132.6803 -52564.1317 310.3504 -12362.0026 -76.3914 456077.2800 -19.9655 -19.6599 SMD 2979500 -22.6303 -6.12982 -24.3052 0 0 -7.76786 PRESSURE: 2979500 -11838.3 -445.096 -20.1609 -445.096 -11692.3 160.765 -36.2453 153.708 -13351.8 GPRESSURE: 2979500 605.642 -296.525 -21.9092 -297.399 388.176 81.4414 -123.317 230.129 -1449.47 PRESSAVG: 2979500 613.495 -230.69 4.72142 -230.69 580.623 -16.5268 -5.16677 -27.5071 -1181.09 GPRESSAVG: 2979500 613.532 -225.243 1.33519 -228.905 579.859 -20.4089 0.419371 -37.8315 -1189.64 ENERGY: 2979500 6428.5961 12281.1628 5087.0182 260.7419 -113018.6959 1003.4373 1.1955 0.0000 35187.1530 -52769.3910 308.2880 -87956.5440 -52590.5641 310.1251 -12294.1272 -151.8833 455621.9945 4.3432 1.2488 SMD 2979600 -23.0417 -6.23047 -24.4401 0 -0 1.53527 PRESSURE: 2979600 -11426.4 -203.07 80.7934 -203.07 -11820.8 90.7034 76.2172 79.3303 -13150.6 GPRESSURE: 2979600 661.491 -284.722 83.5056 -188.299 238.297 120.804 153.971 56.3704 -831.947 PRESSAVG: 2979600 685.791 -168.97 73.9194 -168.97 499.879 17.5201 56.1821 11.4104 -1148.17 GPRESSAVG: 2979600 683.203 -173.447 78.4847 -166.969 494.337 26.1928 47.1368 8.24443 -1135.89 ENERGY: 2979600 6394.3110 12249.0874 5144.2406 260.1674 -113204.9973 957.3119 1.1696 0.0000 35426.2074 -52772.5020 310.3824 -88198.7093 -52591.4469 309.7682 -12132.5818 22.6136 455965.4356 12.5006 13.8838 SMD 2979700 -23.5638 -6.2571 -24.8839 0 -0 32.298 PRESSURE: 2979700 -11824.2 311.933 56.9277 311.933 -11126.2 -104.832 57.7733 -118.608 -13768.9 GPRESSURE: 2979700 482.87 22.2369 -38.8518 90.698 804.57 -201.441 -112.019 -162.437 -1325.97 PRESSAVG: 2979700 609.282 -181.36 93.5092 -181.36 458.753 69.1655 91.9797 56.8957 -1039.64 GPRESSAVG: 2979700 620.972 -182.026 102.427 -178.813 466.448 59.5562 98.8185 68.6343 -1046.64 ENERGY: 2979700 6326.7013 12258.0459 5094.0740 257.3171 -113169.1898 941.9790 0.9673 0.0000 35462.1592 -52827.9459 310.6974 -88290.1051 -52636.5552 310.0512 -12239.7720 -12.8421 455906.3639 9.4638 13.5941 SMD 2979800 -23.7602 -6.36736 -24.6322 0 -0 14.741 PRESSURE: 2979800 -11665.3 -377.662 -122.383 -377.662 -11856.5 304.625 -115.587 294.075 -13677.1 GPRESSURE: 2979800 605.468 -287.357 -37.5706 -204.316 262.186 241.092 -130.671 96.7499 -1426.41 PRESSAVG: 2979800 785.866 -109.857 -27.6658 -109.857 565.409 93.6684 -21.7644 80.3783 -1334.63 GPRESSAVG: 2979800 778.997 -105.558 -32.7796 -107.71 567.048 100.423 -24.9144 74.6067 -1334.96 ENERGY: 2979800 6279.1114 12228.0173 5062.3533 228.1275 -113058.5995 1025.8678 1.9126 0.0000 35345.8469 -52887.3626 309.6783 -88233.2095 -52688.6163 309.3778 -12399.6300 -186.2510 455890.5281 5.5481 3.6946 SMD 2979900 -23.6253 -5.96436 -24.1773 0 0 -16.9315 PRESSURE: 2979900 -11774.7 -401.161 -60.5877 -401.161 -11765.8 217.689 -40.1855 200.598 -13367.6 GPRESSURE: 2979900 719.902 -317.462 234.412 -304.888 330.425 159.814 134.319 212.371 -1125.9 PRESSAVG: 2979900 806.436 -26.0537 20.1241 -26.0537 443.961 95.4494 29.5651 83.4357 -1170.3 GPRESSAVG: 2979900 804.918 -27.3652 4.09917 -28.1574 444.178 96.3666 32.8137 81.8879 -1173.96 ENERGY: 2979900 6410.3001 12229.8336 5071.7481 238.9367 -113103.7758 1019.2923 2.5769 0.0000 35191.6389 -52939.4492 308.3273 -88131.0882 -52753.5631 309.8812 -12302.6744 -25.1894 455448.2594 26.6997 25.0434 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2980000 -23.5663 -6.04966 -23.7674 0 0 -45.4804 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2980000 -11932.8 19.5981 36.2808 19.5981 -11644 -30.097 55.8301 -48.4266 -13638.6 GPRESSURE: 2980000 702.623 88.4316 221.705 -86.101 425.426 -163.046 82.145 47.6589 -1439.86 PRESSAVG: 2980000 777.317 -115.95 43.6618 -115.95 484.935 22.3677 67.8873 6.68662 -1191.24 GPRESSAVG: 2980000 785.998 -110.815 51.7504 -109.41 487.831 10.6384 58.9604 11.9274 -1186.03 TIMING: 2980000 CPU: 69329.8, 0.0233096/step Wall: 69329.8, 0.0233096/step, 19.5541 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980000 6375.2278 12157.6306 5002.8270 259.7768 -113292.3426 1215.4464 1.6774 0.0000 35370.9605 -52908.7960 309.8984 -88279.7565 -52716.5408 309.0992 -12405.1442 -103.9369 455433.2508 23.6696 29.2675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2980000 WRITING COORDINATES TO DCD FILE AT STEP 2980000 WRITING COORDINATES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART VELOCITIES SMD 2980100 -23.8584 -6.48862 -23.8672 0 0 -38.6166 PRESSURE: 2980100 -11289.7 -41.4839 -321.989 -41.4839 -11775.9 32.6669 -314.136 7.17352 -13005.1 GPRESSURE: 2980100 962.817 22.439 -307.448 -13.9454 624.264 99.6252 -351.729 119.382 -1053.03 PRESSAVG: 2980100 844.178 80.8258 32.5393 80.8258 474.116 2.98652 48.4371 -18.079 -1292.49 GPRESSAVG: 2980100 836.377 66.4987 37.8006 74.3734 467.811 11.4902 53.9426 -17.808 -1295.07 ENERGY: 2980100 6350.5108 12274.0283 5086.7143 260.3326 -113171.4720 1117.6317 2.2611 0.0000 35081.6825 -52998.3107 307.3639 -88079.9932 -52815.8953 309.4784 -12023.5696 178.0180 455774.2229 8.6008 3.0398 SMD 2980200 -23.789 -6.08375 -23.7695 0 0 -45.4746 PRESSURE: 2980200 -11794.5 -199.325 351.686 -199.325 -12381.5 398.231 369.487 374.932 -13962.9 GPRESSURE: 2980200 674.836 212.514 37.9898 160.896 149.822 351.429 214.184 261.172 -1618.56 PRESSAVG: 2980200 812.995 20.3086 83.3607 20.3086 436.415 127.395 98.8357 101.469 -1260.25 GPRESSAVG: 2980200 822.668 27.5253 74.2133 21.8291 429.303 124.752 97.9511 99.3282 -1266.5 ENERGY: 2980200 6471.4469 12267.1601 5042.0777 248.4736 -113520.5495 1238.1325 1.4834 0.0000 35114.6137 -53137.1617 307.6524 -88251.7753 -52956.0634 309.2221 -12712.9747 -264.6334 455359.8334 -3.6148 -4.8439 LDB: ============= START OF LOAD BALANCING ============== 69378.8 LDB: ============== END OF LOAD BALANCING =============== 69378.8 SMD 2980300 -23.1491 -5.79693 -23.9621 0 0 -32.1631 PRESSURE: 2980300 -11275.7 -309.433 -99.0268 -309.433 -11502.1 -41.4402 -78.2043 -63.4903 -13847 GPRESSURE: 2980300 1128.33 -38.7744 -40.021 16.2478 527.602 169.915 -73.0212 45.9016 -1604.4 PRESSAVG: 2980300 826.488 -49.0212 29.6 -49.0212 460.235 38.7506 49.4585 15.353 -1177.24 GPRESSAVG: 2980300 817.944 -38.9387 37.9101 -45.6975 462.793 47.2823 55.2679 16.5342 -1170.57 ENERGY: 2980300 6381.6509 12206.7002 5056.1768 246.6051 -113270.9031 1057.6886 2.0617 0.0000 35151.9170 -53168.1028 307.9792 -88320.0198 -52988.3024 308.6073 -12208.2495 17.1763 455183.7453 36.4955 36.7235 LDB: ============= START OF LOAD BALANCING ============== 69381.2 LDB: TIME 69381.2 LOAD: AVG 1.54189 MAX 1.5936 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25899 LDB: TIME 69381.2 LOAD: AVG 1.54189 MAX 1.5936 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25899 LDB: ============== END OF LOAD BALANCING =============== 69381.2 SMD 2980400 -23.251 -5.95745 -24.457 0 -0 2.15394 PRESSURE: 2980400 -11431.4 -356.711 -313.561 -356.711 -11433.6 -24.8761 -303.396 -32.9897 -13230.4 GPRESSURE: 2980400 809.505 -243.225 -170.613 -86.1014 472.757 133.252 -201.36 104.504 -1420.24 PRESSAVG: 2980400 927.188 -37.9593 -78.1292 -37.9593 435.258 -22.1128 -64.2598 -34.3332 -1329.83 GPRESSAVG: 2980400 921.035 -51.6454 -77.0047 -47.4784 429.672 -27.4443 -59.5581 -30.8466 -1333.06 ENERGY: 2980400 6391.2405 12213.6966 5075.3359 256.5653 -113587.7754 1282.2058 0.8681 0.0000 35135.2577 -53232.6055 307.8333 -88367.8633 -53043.1820 308.9402 -12031.8001 -45.9920 454621.5314 10.8729 5.8814 SMD 2980500 -23.4143 -6.3632 -24.485 0 -0 4.02679 PRESSURE: 2980500 -10811.5 -273.702 56.3314 -273.702 -11091.6 -125.583 58.5235 -133.419 -12683.7 GPRESSURE: 2980500 1148.58 -67.8061 -13.3887 -145.188 621.914 -39.3917 -114.76 -241.04 -617.705 PRESSAVG: 2980500 827.364 -87.3448 53.4389 -87.3448 386.127 -23.3755 63.8184 -31.3385 -1274.71 GPRESSAVG: 2980500 832.808 -87.2548 53.0681 -83.029 390.258 -30.308 76.144 -32.2591 -1272.05 ENERGY: 2980500 6310.4309 12160.7594 5030.5593 247.6709 -113244.5423 1169.0143 1.1658 0.0000 35172.9535 -53151.9882 308.1635 -88324.9417 -52959.2598 308.1932 -11528.9275 384.2613 455750.2383 -20.4072 -16.3292 SMD 2980600 -23.4158 -6.14912 -24.1116 0 0 -21.9824 PRESSURE: 2980600 -11836.5 -136.487 -299.725 -136.487 -11468 61.0717 -284.63 38.773 -13286.2 GPRESSURE: 2980600 259.931 -36.4272 -268.263 -56.824 201.904 228.247 -199 -68.8485 -1406.32 PRESSAVG: 2980600 749.379 -125.279 26.8726 -125.279 591.296 -4.18785 35.7573 -15.5968 -1235.2 GPRESSAVG: 2980600 754.523 -120.391 22.913 -120.427 600.168 -0.356964 26.2154 -27.5627 -1240.65 ENERGY: 2980600 6368.3542 12276.9086 5019.4699 253.7587 -113318.9343 1035.2659 2.5963 0.0000 35187.0699 -53175.5107 308.2872 -88362.5806 -52982.2520 308.8310 -12196.9134 -314.8291 455687.2384 35.1575 38.0144 SMD 2980700 -23.7785 -5.8427 -23.6385 0 0 -54.9262 PRESSURE: 2980700 -11428 -215.625 -299.719 -215.625 -11320.3 -110.378 -298.648 -136.386 -13024.1 GPRESSURE: 2980700 695.271 -49.3354 1.41909 -341.603 1017.63 135.696 -141.118 -63.7463 -960.474 PRESSAVG: 2980700 634.178 -100.796 -69.0898 -100.796 508.474 -25.735 -61.2381 -53.1052 -1236.24 GPRESSAVG: 2980700 639.358 -89.5039 -64.1248 -112.499 510.817 -21.6197 -72.4754 -43.8908 -1229.56 ENERGY: 2980700 6410.1531 12111.4446 4988.7146 257.9214 -113296.4623 1205.8071 2.0884 0.0000 35238.4186 -53081.9146 308.7371 -88320.3332 -52894.0256 308.3438 -11924.1460 250.8098 454646.6277 -31.1965 -26.4626 SMD 2980800 -23.5381 -5.76621 -23.8926 0 0 -37.3355 PRESSURE: 2980800 -11545.3 -92.9255 47.3443 -92.9255 -11322.4 -141.665 47.7638 -158.954 -14098.2 GPRESSURE: 2980800 704.856 -98.5882 45.3041 -131.331 651.557 50.9738 220.322 -14.9542 -1665.89 PRESSAVG: 2980800 707.71 -75.3021 9.81002 -75.3021 514.048 -66.9304 7.11906 -88.6227 -1237.62 GPRESSAVG: 2980800 701.143 -90.5869 5.24156 -65.4784 519.264 -72.6971 13.2217 -74.051 -1241.23 ENERGY: 2980800 6334.3426 12336.1004 5075.0817 259.0409 -113402.4947 1142.6736 1.1445 0.0000 35262.9786 -52991.1324 308.9523 -88254.1110 -52798.1523 309.0665 -12321.9808 -103.1587 454408.4229 -5.2859 -6.9395 SMD 2980900 -23.4641 -5.99503 -23.977 0 0 -31.5433 PRESSURE: 2980900 -11677.6 -125.715 57.8496 -125.715 -12020.1 92.1817 59.8386 72.5268 -13438.3 GPRESSURE: 2980900 668.099 -138.613 63.5307 -24.1385 308.766 198.715 29.302 172.198 -1058.24 PRESSAVG: 2980900 808.98 -66.4357 84.5507 -66.4357 517.456 63.2806 87.1048 43.2617 -1269.93 GPRESSAVG: 2980900 813.82 -69.1973 82.7922 -57.5841 513.71 59.03 90.6141 27.8325 -1269.5 ENERGY: 2980900 6387.8245 12262.6860 4980.8774 249.4883 -113343.7815 1262.5921 1.1414 0.0000 35208.9284 -52990.2434 308.4787 -88199.1719 -52801.3533 309.9665 -12378.6808 -27.1254 454169.6545 18.8356 19.3416 SMD 2981000 -23.7016 -5.33928 -23.7684 0 0 -46.1086 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2981000 -11891.3 -119.869 -83.5126 -119.869 -12348.1 -127.502 -86.7758 -134.848 -13536.1 GPRESSURE: 2981000 462.611 -29.8242 -94.3075 -136.481 127.303 3.20752 16.4329 46.3648 -1194.99 PRESSAVG: 2981000 679.187 -54.8558 56.5624 -54.8558 556.649 63.2667 59.0139 48.5742 -1159.39 GPRESSAVG: 2981000 681.063 -37.271 63.8043 -73.9281 554.893 64.1681 48.2956 47.2141 -1161.09 TIMING: 2981000 CPU: 69353, 0.0231627/step Wall: 69353, 0.0231627/step, 19.4245 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2981000 6347.3111 12301.9346 5039.1093 245.2775 -113070.9582 915.7194 0.6316 0.0000 35131.3995 -53089.5750 307.7995 -88220.9746 -52903.5045 309.4631 -12591.8506 -201.6921 454463.0874 25.4833 24.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2981000 WRITING COORDINATES TO DCD FILE AT STEP 2981000 WRITING COORDINATES TO RESTART FILE AT STEP 2981000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2981000 FINISHED WRITING RESTART VELOCITIES SMD 2981100 -23.5813 -5.34795 -23.7741 0 0 -45.777 PRESSURE: 2981100 -12127.6 -28.0654 133.813 -28.0654 -11439.4 -123.914 126.377 -124.947 -13334.2 GPRESSURE: 2981100 436.168 -68.2248 -40.2126 140.986 723.219 -152.268 -59.1209 -16.9928 -1048.22 PRESSAVG: 2981100 678.863 -39.2304 18.986 -39.2304 485.355 88.3815 11.8571 86.4317 -1157.94 GPRESSAVG: 2981100 671.003 -43.917 11.0119 -32.2611 483.233 87.292 11.7544 93.2333 -1162.72 ENERGY: 2981100 6397.6268 12260.6640 5028.2051 252.7267 -113289.1860 1129.3992 0.8690 0.0000 35091.8009 -53127.8942 307.4525 -88219.6951 -52941.3525 308.5694 -12300.3856 37.0545 454093.9308 2.0930 -2.8281 SMD 2981200 -23.3132 -5.97207 -23.6248 0 0 -56.2196 PRESSURE: 2981200 -11763 -199.623 175.398 -199.623 -11551.8 139.674 165.228 132.368 -12962.7 GPRESSURE: 2981200 721.253 37.2397 51.6365 -0.7193 401.802 82.0377 -148.771 192.355 -1010.84 PRESSAVG: 2981200 705.362 -98.6453 32.8097 -98.6453 444.131 102.928 22.4658 100.944 -1144.6 GPRESSAVG: 2981200 705.457 -93.8778 32.4051 -97.6262 442.364 105.409 41.1245 96.0845 -1144.99 ENERGY: 2981200 6400.5241 12258.4106 5055.7374 252.2898 -113517.7262 1104.2171 1.1429 0.0000 35201.6577 -53243.7466 308.4150 -88445.4043 -53059.6480 308.3967 -12092.4782 37.4063 453887.2321 1.6322 0.9430 SMD 2981300 -23.3658 -6.05344 -24.4187 0 0 -1.13259 PRESSURE: 2981300 -11946.1 -20.3412 -57.1782 -20.3412 -11045.5 -3.02614 -62.1848 -9.93766 -13828.1 GPRESSURE: 2981300 472.822 200.698 -45.9734 -69.5603 650.235 22.2086 -115.804 201.786 -1442.33 PRESSAVG: 2981300 701.493 -26.1696 92.9077 -26.1696 468.704 124.694 87.8878 118.239 -1210.64 GPRESSAVG: 2981300 704.62 -41.6563 107.946 -26.61 468.919 125.905 67.4389 121.4 -1204.61 ENERGY: 2981300 6329.9216 12208.2909 5039.8819 261.0133 -113324.1182 1097.9340 1.0418 0.0000 35163.5870 -53222.4477 308.0815 -88386.0347 -53036.5449 308.0585 -12273.2494 -106.4229 454294.4450 -13.4809 -10.3563 SMD 2981400 -23.4653 -6.24132 -25.1865 0 -0 52.1474 PRESSURE: 2981400 -11139.5 -60.1114 -72.8144 -60.1114 -11742 -226.1 -82.8021 -238.557 -13402.7 GPRESSURE: 2981400 679.83 82.4936 -314.318 -14.5136 447.562 -109.36 70.0922 -142.841 -1170.96 PRESSAVG: 2981400 728.45 80.4854 12.5225 80.4854 450.133 -28.0899 -0.772503 -35.6945 -1109.28 GPRESSAVG: 2981400 730.051 76.4433 -3.82252 88.6091 452.039 -24.5106 12.3245 -42.9355 -1104.02 ENERGY: 2981400 6428.3745 12213.8945 5093.4720 258.5547 -113309.4810 971.1623 2.4346 0.0000 35158.9005 -53182.6880 308.0404 -88341.5885 -52996.8360 308.1097 -12094.7463 -14.5241 455236.4410 23.1005 26.0225 SMD 2981500 -23.9944 -6.39776 -25.3437 0 -0 62.9941 PRESSURE: 2981500 -11364.7 -5.02132 240.509 -5.02132 -11623.9 -191.561 222.578 -197.852 -12944.9 GPRESSURE: 2981500 840.599 66.6549 -15.3341 81.5315 572.947 30.1108 116.72 -79.4259 -672.493 PRESSAVG: 2981500 645.99 -16.5713 42.8428 -16.5713 529.089 117.172 28.8709 108.044 -1091.27 GPRESSAVG: 2981500 646.751 -6.30517 49.7633 -19.2883 530.093 117.948 22.5903 107.281 -1094.32 ENERGY: 2981500 6354.5834 12175.5983 5097.5444 267.3682 -113238.0647 1162.5518 1.7426 0.0000 35031.5277 -53147.1483 306.9245 -88178.6760 -52960.4319 308.4162 -11977.8281 247.0178 454920.3265 27.9357 27.5083 SMD 2981600 -24.3102 -6.31719 -25.6371 0 -0 83.3144 PRESSURE: 2981600 -11746.3 -254.65 392.41 -254.65 -11771.6 -47.8261 386.669 -55.6298 -13481.1 GPRESSURE: 2981600 368.167 -193.459 244.326 -176.459 423.714 119.868 237.976 79.7244 -1214.49 PRESSAVG: 2981600 776.535 -7.34855 52.482 -7.34855 397.467 55.056 39.6599 47.1316 -1273.27 GPRESSAVG: 2981600 773.458 -7.55775 55.7004 -12.9075 398.846 52.5577 38.1488 44.9252 -1273.96 ENERGY: 2981600 6392.4649 12243.7026 5015.5610 249.1627 -113260.0966 1020.9162 1.1024 0.0000 35201.9123 -53135.2745 308.4173 -88337.1868 -52955.7864 308.6069 -12332.9956 -140.8686 455844.7900 -33.0894 -33.8864 SMD 2981700 -24.3714 -6.41831 -25.6809 0 -0 86.2844 PRESSURE: 2981700 -11411.4 -228.004 45.3755 -228.004 -11927.4 -293.447 35.3626 -300.144 -13387.9 GPRESSURE: 2981700 645.201 -37.3485 -16.1812 78.3317 272.014 27.8417 -89.7833 -138.431 -1230.79 PRESSAVG: 2981700 792.533 -109.301 52.2801 -109.301 440.517 77.7566 47.2398 69.7077 -1126.83 GPRESSAVG: 2981700 795.263 -107.058 44.8269 -110.752 438.6 81.1922 60.0877 71.5306 -1128.58 ENERGY: 2981700 6326.6879 12150.4105 5067.3548 254.4287 -113518.1406 1282.6618 0.8996 0.0000 35246.7012 -53188.9960 308.8097 -88435.6973 -53001.9601 308.6135 -12242.2219 -104.5249 455159.4546 35.4080 35.0931 SMD 2981800 -24.1783 -6.44041 -25.2014 0 -0 52.9021 PRESSURE: 2981800 -10721.1 -189.344 -134.065 -189.344 -11392.7 180.054 -139.364 180.276 -12822.6 GPRESSURE: 2981800 1462.3 -120.855 97.6764 -116.5 798.581 263.873 -8.98237 150.923 -660.31 PRESSAVG: 2981800 719.895 -92.4105 97.1817 -92.4105 442.4 241.873 91.4259 239.575 -1167.77 GPRESSAVG: 2981800 718.008 -93.8434 91.2976 -86.8625 436.896 235.058 80.1026 240.556 -1159.58 ENERGY: 2981800 6386.9389 12121.3982 4998.3057 244.1695 -113441.1615 1421.0875 0.6733 0.0000 35100.4927 -53168.0956 307.5287 -88268.5884 -52984.4400 308.4993 -11645.4392 533.5249 455211.3895 -1.8240 -1.5579 SMD 2981900 -23.5858 -6.06884 -24.7458 0 -0 21.1758 PRESSURE: 2981900 -11411.6 -311.362 -220.73 -311.362 -11458.3 131.288 -219.675 139.958 -13110.2 GPRESSURE: 2981900 984.16 -281.691 -211.171 -196.703 707.194 312.508 -165.436 442.929 -798.435 PRESSAVG: 2981900 751.276 -96.8589 -22.6974 -96.8589 411.049 157.086 -27.0478 162.405 -1200.51 GPRESSAVG: 2981900 755.862 -95.3731 -16.3463 -98.7669 416.999 158.275 -26.6081 165.023 -1204.89 ENERGY: 2981900 6352.7508 12279.3178 4959.6735 242.5060 -113563.9639 1323.7356 0.5274 0.0000 35226.4473 -53179.0054 308.6322 -88405.4527 -52993.9174 308.5992 -11993.3723 297.6396 455835.6625 -12.7284 -10.6766 SMD 2982000 -24.3727 -5.89128 -25.0432 0 -0 41.7719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2982000 -11965.4 229.742 64.8004 229.742 -12206.6 -215.855 72.4369 -221.886 -13795.5 GPRESSURE: 2982000 417.304 117.091 36.1183 17.1192 -124.916 69.7313 72.4693 90.5567 -1587.03 PRESSAVG: 2982000 732.067 -35.6535 39.0445 -35.6535 588.305 70.9666 43.1883 70.0972 -1222.14 GPRESSAVG: 2982000 729.319 -38.5755 48.7468 -48.5225 579.773 82.9906 31.5361 73.3856 -1225.74 TIMING: 2982000 CPU: 69376.1, 0.0231407/step Wall: 69376.1, 0.0231407/step, 19.3996 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2982000 6414.5749 12259.7728 4958.1957 239.7683 -113141.5179 1007.6536 0.8064 0.0000 35082.9881 -53177.7582 307.3753 -88260.7463 -52988.8548 308.5550 -12655.8197 -431.5482 456192.9624 32.7443 27.7837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2982000 WRITING COORDINATES TO DCD FILE AT STEP 2982000 WRITING COORDINATES TO RESTART FILE AT STEP 2982000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2982000 FINISHED WRITING RESTART VELOCITIES SMD 2982100 -24.5583 -6.05844 -24.8885 0 -0 30.953 PRESSURE: 2982100 -11017.9 106.504 52.0018 106.504 -11938.8 -68.8992 58.3558 -82.32 -13242.7 GPRESSURE: 2982100 1364.63 195.203 29.471 101.702 455.32 -128.273 -71.5201 -41.8217 -947.482 PRESSAVG: 2982100 861.313 -44.5649 92.4542 -44.5649 355.579 82.3883 101.208 74.4549 -1210.44 GPRESSAVG: 2982100 855.799 -46.7921 85.7271 -38.488 362.988 79.1672 102.194 70.4134 -1204.87 ENERGY: 2982100 6357.8522 12289.9161 5013.2335 275.6854 -113869.8201 1539.9370 1.5053 0.0000 35208.1533 -53183.5374 308.4719 -88391.6907 -52989.9570 308.3579 -12066.4681 290.8239 453637.3548 2.1508 4.6401 SMD 2982200 -23.8623 -6.26256 -24.3853 0 0 -4.07586 PRESSURE: 2982200 -11723.7 319.162 -117.039 319.162 -11850.2 118.616 -101.108 115.664 -13208.5 GPRESSURE: 2982200 801.509 219.257 -169.798 99.6503 539.817 -34.9421 -58.7513 84.2715 -1222.94 PRESSAVG: 2982200 883.6 -12.1049 97.3277 -12.1049 428.887 78.7029 107.538 70.2898 -1376.33 GPRESSAVG: 2982200 896.004 -7.39658 102.263 -8.17957 431.051 68.576 99.7906 66.5706 -1381.32 ENERGY: 2982200 6381.7788 12183.6017 5021.5794 245.8582 -113521.9011 1158.2061 1.1595 0.0000 35304.0126 -53225.7048 309.3118 -88529.7174 -53037.9048 308.8371 -12260.7864 39.4611 454149.0375 -21.2798 -18.0885 SMD 2982300 -23.2857 -6.09124 -23.6982 0 0 -51.8901 PRESSURE: 2982300 -11967.3 251.37 -192.325 251.37 -11896.5 78.8174 -162.616 78.8511 -13362.9 GPRESSURE: 2982300 689.713 225.41 -287.291 -121.892 282.906 82.8039 -197.316 95.3559 -1298.22 PRESSAVG: 2982300 857.554 114.168 46.413 114.168 475.384 156.602 71.6914 153.577 -1300.15 GPRESSAVG: 2982300 852.034 117.293 37.0091 110.726 479.135 164.583 89.2232 150.668 -1306.88 ENERGY: 2982300 6412.2535 12216.0386 5002.7136 247.0435 -113431.7788 1225.0061 2.0149 0.0000 35079.4860 -53247.2227 307.3446 -88326.7087 -53054.5585 309.6568 -12408.8780 -108.5334 454173.3288 10.9294 8.0963 SMD 2982400 -23.5493 -6.2577 -24.0226 0 0 -29.4207 PRESSURE: 2982400 -11943.3 40.9656 107.857 40.9656 -11699.9 254.342 126.628 253.476 -12976.3 GPRESSURE: 2982400 669.559 42.7025 78.6367 18.4268 535.003 158.235 76.8892 276.583 -992.204 PRESSAVG: 2982400 781.075 -20.1294 -41.1702 -20.1294 415.671 37.7549 -17.0956 38.3459 -1205.64 GPRESSAVG: 2982400 778.701 -27.1957 -33.6699 -23.3551 409.233 32.6746 -18.9882 47.2195 -1202.92 ENERGY: 2982400 6274.8389 12222.9490 4952.3153 262.6212 -113534.4698 1343.1684 1.9071 0.0000 35269.9769 -53206.6930 309.0136 -88476.6699 -53016.2778 308.2408 -12206.4873 70.7861 454173.0674 -2.9639 -4.9948 SMD 2982500 -23.8574 -6.44473 -24.4819 0 -0 2.42776 PRESSURE: 2982500 -12026.7 64.6232 -23.8409 64.6232 -11697.9 -257.484 -17.9862 -261.715 -13143.3 GPRESSURE: 2982500 534.584 19.4887 -77.8951 133.664 620.866 48.8006 18.3033 88.6419 -1203.36 PRESSAVG: 2982500 779.809 14.9339 59.3461 14.9339 372.069 40.083 73.1552 36.3123 -1097.22 GPRESSAVG: 2982500 781.114 11.3001 56.855 18.3593 369.189 39.6327 73.7925 40.3984 -1094 ENERGY: 2982500 6456.2920 12259.8984 4979.4600 258.6831 -113415.4840 1277.6620 1.3184 0.0000 34967.6195 -53214.5506 306.3645 -88182.1701 -53038.2274 308.4391 -12289.3283 -15.9697 454156.8922 18.2203 18.7682 SMD 2982600 -23.7193 -6.1304 -24.568 0 -0 8.33742 PRESSURE: 2982600 -11609 -384.047 -367.255 -384.047 -11903.8 337.234 -365.318 330.792 -13258.2 GPRESSURE: 2982600 766.088 -227.068 -464.7 -192.587 324.995 160.523 -424.716 421.698 -1213.1 PRESSAVG: 2982600 595.208 34.7939 -74.5731 34.7939 545.002 -24.0805 -68.9217 -31.6633 -1085.22 GPRESSAVG: 2982600 590.311 41.308 -77.5247 39.9279 548.166 -19.6044 -70.6122 -44.9369 -1084.15 ENERGY: 2982600 6400.1060 12200.2429 5071.1331 228.4826 -113279.5483 1222.9253 0.9779 0.0000 34859.6677 -53296.0129 305.4187 -88155.6806 -53112.0392 308.4294 -12257.0120 -40.6720 453981.1399 18.3282 18.1087 SMD 2982700 -23.308 -5.85013 -24.3633 0 0 -5.95771 PRESSURE: 2982700 -10919.7 29.2454 -11.1267 29.2454 -11538 222.442 -0.367256 221.926 -12772.5 GPRESSURE: 2982700 1253.93 -134.216 -64.8237 93.85 629.53 205.95 -93.2291 293.627 -568.031 PRESSAVG: 2982700 684.536 85.7223 80.6348 85.7223 374.659 55.9764 85.1145 52.5142 -1118.01 GPRESSAVG: 2982700 688.331 75.9364 94.0198 88.9647 377.629 57.0458 83.651 53.1821 -1121.41 ENERGY: 2982700 6274.6816 12205.9813 4999.8370 254.1223 -113553.8371 1236.5978 0.6872 0.0000 35207.4539 -53374.4760 308.4658 -88581.9299 -53189.8162 308.7239 -11743.4004 438.4759 454030.7985 -19.6041 -18.4828 SMD 2982800 -23.1654 -5.72211 -24.0365 0 0 -28.7327 PRESSURE: 2982800 -11786.2 238.377 -144.657 238.377 -11963.7 139.728 -133.538 133.639 -13307.9 GPRESSURE: 2982800 593.937 197.21 -98.4578 138.427 437.336 204.213 -179.971 134.736 -1327.17 PRESSAVG: 2982800 656.999 30.7065 -0.0321425 30.7065 416.571 0.887327 16.3026 -2.74651 -1127.98 GPRESSAVG: 2982800 662.815 29.875 -16.4255 28.3653 406.096 -4.58222 15.214 -4.11521 -1125.3 ENERGY: 2982800 6316.3833 12283.9441 4990.5623 239.9761 -113493.0781 1046.7322 0.7055 0.0000 35235.9427 -53378.8319 308.7154 -88614.7746 -53187.0534 308.3239 -12352.5708 -98.6330 454247.4756 -18.1384 -18.7955 SMD 2982900 -23.2573 -6.07953 -23.6571 0 0 -55.159 PRESSURE: 2982900 -12008.5 28.7091 -0.62282 28.7091 -12082.5 -21.3425 14.8587 -26.1888 -13453.9 GPRESSURE: 2982900 174.45 -34.7999 308.607 -21.6066 298.361 19.5927 102.682 83.5776 -1474.63 PRESSAVG: 2982900 726.263 37.7823 27.6078 37.7823 566.574 -20.9543 43.0752 -30.8425 -1219.86 GPRESSAVG: 2982900 722.361 51.1803 33.0406 38.4551 570.149 -19.6783 43.73 -24.7946 -1217.96 ENERGY: 2982900 6262.0404 12195.2954 4953.1021 241.6223 -113404.8009 952.7601 0.3960 0.0000 35384.3657 -53415.2188 310.0158 -88799.5845 -53225.9264 308.0393 -12514.9546 -333.9387 454019.3392 24.3272 24.8514 SMD 2983000 -23.012 -5.89017 -23.8642 0 0 -40.8396 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2983000 -11683.7 -132.333 -627.778 -132.333 -11489.3 112.848 -613.207 112.302 -13273.6 GPRESSURE: 2983000 985.709 -49.8838 -451.159 -128.231 721.748 141.915 -428.136 29.3314 -1003.06 PRESSAVG: 2983000 777.183 -115.334 85.7934 -115.334 525.506 -18.3094 99.7705 -21.9132 -1277.66 GPRESSAVG: 2983000 784.895 -118.894 81.4307 -119.879 525.31 -20.7037 89.9664 -18.9091 -1279.17 TIMING: 2983000 CPU: 69399.4, 0.0232851/step Wall: 69399.4, 0.0232851/step, 19.5142 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2983000 6369.4632 12191.3316 5015.6788 256.7057 -113638.6961 1138.7240 0.8694 0.0000 35192.3204 -53473.6030 308.3332 -88665.9234 -53283.4990 308.4358 -12148.8559 234.7979 452585.0609 8.3420 10.3447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2983000 WRITING COORDINATES TO DCD FILE AT STEP 2983000 WRITING COORDINATES TO RESTART FILE AT STEP 2983000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2983000 FINISHED WRITING RESTART VELOCITIES SMD 2983100 -22.871 -5.5962 -23.9653 0 0 -33.8871 PRESSURE: 2983100 -11965.1 -135.668 -370.842 -135.668 -12003.1 127.157 -361.177 121.588 -13935.7 GPRESSURE: 2983100 545.401 -193.646 -404.815 -7.94639 358.387 -8.70656 -105.446 119.197 -1637.68 PRESSAVG: 2983100 748.575 -61.7407 -70.8098 -61.7407 478.787 76.8361 -58.7565 75.3669 -1246.33 GPRESSAVG: 2983100 746.846 -56.1239 -68.7416 -64.2668 477.121 76.309 -46.6732 67.9422 -1245.4 ENERGY: 2983100 6437.8314 12248.4415 4969.3634 256.0425 -113318.9603 941.6093 0.7485 0.0000 34960.0182 -53504.9056 306.2979 -88464.9238 -53326.1512 307.8310 -12634.6403 -244.6300 453845.2410 -6.3214 -7.1448 SMD 2983200 -23.1127 -5.97571 -23.9017 0 0 -38.3699 PRESSURE: 2983200 -11305.6 32.6363 70.2186 32.6363 -11219.3 -5.16638 73.4664 -9.04729 -12877.2 GPRESSURE: 2983200 809.244 -17.3734 93.82 124.646 1105.35 -196.791 254.959 -78.9276 -621.128 PRESSAVG: 2983200 787.369 -61.1838 23.9919 -61.1838 545.896 24.1608 36.0404 16.6819 -1224.36 GPRESSAVG: 2983200 779.479 -67.3272 15.7521 -54.3142 545.986 23.7993 35.291 24.6558 -1224.98 ENERGY: 2983200 6350.8830 12206.2115 4960.4579 240.3446 -113805.7404 1241.4841 0.7179 0.0000 35329.9269 -53475.7146 309.5388 -88805.6415 -53291.8907 308.0347 -11800.7192 431.1535 453036.5782 36.3034 33.4934 SMD 2983300 -23.2364 -6.27107 -24.1315 0 0 -22.4747 PRESSURE: 2983300 -11287.8 -106.897 8.73218 -106.897 -12049.7 -120.591 14.3849 -119.35 -13399.1 GPRESSURE: 2983300 761.886 -50.5832 158.003 63.8688 496.425 -15.2751 -57.3753 -82.1436 -1082.15 PRESSAVG: 2983300 758.307 -78.5996 -5.11212 -78.5996 548.734 72.851 -0.744012 70.3421 -1277.69 GPRESSAVG: 2983300 749.909 -74.8236 9.32232 -71.8837 555.455 76.4364 -12.9769 72.5832 -1271.93 ENERGY: 2983300 6318.5403 12202.5477 5019.9956 234.0767 -113637.4948 1199.3141 0.7658 0.0000 35162.1279 -53500.1268 308.0687 -88662.2547 -53314.2926 308.0594 -12245.5215 58.7214 454479.5301 9.7831 11.1454 SMD 2983400 -23.4664 -6.16536 -23.6237 0 0 -57.8272 PRESSURE: 2983400 -11230.3 -205.908 -39.1944 -205.908 -11731.4 -230.603 -39.1568 -221.824 -13315.7 GPRESSURE: 2983400 786.022 26.1326 82.4955 -86.8717 478.353 -261.225 -13.9085 -137.766 -1159.88 PRESSAVG: 2983400 747.11 -76.6754 -20.8953 -76.6754 498.214 -140.474 -19.09 -134.255 -1266.29 GPRESSAVG: 2983400 762.585 -78.1621 -29.9031 -93.1979 491.631 -143.64 -15.3668 -137.461 -1276.75 ENERGY: 2983400 6372.9658 12131.2206 5028.0222 237.5154 -113432.7435 1129.1546 0.6633 0.0000 34900.8677 -53632.3339 305.7797 -88533.2016 -53446.8069 307.3948 -12092.4455 34.8309 455066.4107 -6.9874 -7.5113 SMD 2983500 -23.3765 -6.43286 -23.9235 0 0 -37.0644 PRESSURE: 2983500 -11511.4 -248.332 -93.4633 -248.332 -11465.2 223.498 -102.483 231.645 -12829.8 GPRESSURE: 2983500 857.186 -158.671 -152.748 -102.222 685.333 194.085 -158.212 221.78 -987.281 PRESSAVG: 2983500 745.318 -33.5884 -50.3461 -33.5884 350.442 -62.4101 -52.4095 -54.5202 -1144.81 GPRESSAVG: 2983500 750.9 -42.4127 -52.6556 -29.239 351.594 -59.152 -41.385 -51.0419 -1148.22 ENERGY: 2983500 6351.6565 12168.5024 4951.6192 238.1675 -113837.2984 1414.3440 1.6228 0.0000 35080.0519 -53631.3341 307.3496 -88711.3860 -53448.4639 307.6703 -11935.4590 185.0795 453875.6482 -16.3507 -15.2404 SMD 2983600 -23.8242 -6.67958 -24.0144 0 0 -30.8176 PRESSURE: 2983600 -11085.3 -87.6232 153.882 -87.6232 -11867.3 -108.887 141.359 -112.248 -12752 GPRESSURE: 2983600 1036.26 -188.714 233.817 -115.848 515.811 -93.5281 26.754 -66.9338 -819.874 PRESSAVG: 2983600 853.183 -114.378 -153.179 -114.378 404.787 -129.062 -163.26 -124.574 -1205.9 GPRESSAVG: 2983600 846.765 -113.989 -146.268 -114.058 410.317 -122.072 -164.027 -124.124 -1201.07 ENERGY: 2983600 6380.1851 12242.7138 4989.4625 254.9772 -113624.1374 1347.6035 1.1428 0.0000 34908.8643 -53499.1882 305.8498 -88408.0525 -53317.5725 308.1191 -11901.5300 244.0666 455109.7983 17.3582 18.6693 SMD 2983700 -23.599 -6.57653 -23.9486 0 0 -35.4637 PRESSURE: 2983700 -12081.4 -56.4367 350.496 -56.4367 -12046.9 -215.784 344.435 -229.569 -13333.1 GPRESSURE: 2983700 372.651 -2.38534 257.795 -123.549 345.33 -225.795 364.296 -239.166 -1061.02 PRESSAVG: 2983700 737.182 -70.1618 -63.5687 -70.1618 367.095 -2.96228 -74.7819 -14.4984 -1106.14 GPRESSAVG: 2983700 729.888 -70.1708 -69.6827 -58.0087 370.17 -6.81542 -74.624 -16.3657 -1095.28 ENERGY: 2983700 6394.5724 12330.6005 4940.7831 241.6090 -113327.5278 986.4585 1.3507 0.0000 35048.1001 -53384.0536 307.0697 -88432.1537 -53206.2138 307.9130 -12487.1219 -114.3450 455622.6486 -0.6219 1.5934 SMD 2983800 -23.4588 -6.11164 -23.4102 0 0 -72.9407 PRESSURE: 2983800 -11462.5 -257.005 -202.834 -257.005 -11928.1 -198.598 -196.878 -200.991 -13459 GPRESSURE: 2983800 1067.23 -393.138 -292.583 -166.729 648.765 -291.299 -52.2428 -195.485 -1063.04 PRESSAVG: 2983800 801.872 -53.7166 -129.032 -53.7166 460.4 23.5023 -129.044 14.3628 -1173.55 GPRESSAVG: 2983800 811.819 -54.9631 -119.684 -58.2289 452.489 25.2633 -127.597 10.5491 -1178.85 ENERGY: 2983800 6432.5854 12346.9396 4930.6756 242.3986 -113503.9106 1300.8114 1.6673 0.0000 34912.4892 -53336.3435 305.8815 -88248.8328 -53152.6238 307.8435 -12283.1927 217.6518 454956.1104 29.5741 28.4869 SMD 2983900 -23.3664 -6.24867 -23.6371 0 0 -57.2423 PRESSURE: 2983900 -11703.1 -189.173 109.157 -189.173 -12351.2 294.27 121.514 291.894 -13831.2 GPRESSURE: 2983900 574.458 -122.503 -31.0529 -272.077 130.278 -32.8738 52.8416 75.8551 -1658.83 PRESSAVG: 2983900 803.288 -112.721 10.9773 -112.721 415.283 33.5189 26.2103 30.7056 -1260.6 GPRESSAVG: 2983900 791.768 -95.4441 2.87544 -117.205 414.995 29.6454 33.1761 38.4895 -1262.2 ENERGY: 2983900 6393.9958 12286.8312 4936.1654 258.6517 -113546.2464 1186.9766 1.2960 0.0000 35147.8127 -53334.5172 307.9433 -88482.3299 -53155.3149 308.1988 -12628.4974 -318.0328 457070.3040 -14.0107 -18.4800 SMD 2984000 -23.639 -6.2511 -24.0553 0 0 -28.2544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2984000 -11884.1 -176.201 -50.4642 -176.201 -12652.8 -127.192 -38.4689 -129.995 -14065.1 GPRESSURE: 2984000 437.797 -222.384 35.7858 -136.084 -41.4401 33.7222 -138.81 28.112 -1748.23 PRESSAVG: 2984000 797.885 -48.3961 -62.9483 -48.3961 397.923 100.826 -52.824 100.036 -1204.07 GPRESSAVG: 2984000 801.789 -48.4279 -52.8247 -44.8358 399.581 101.044 -60.1974 103.725 -1210.44 TIMING: 2984000 CPU: 69422.6, 0.0232266/step Wall: 69422.6, 0.0232266/step, 19.4588 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2984000 6428.6085 12210.0103 4929.1264 266.3369 -113378.0224 1063.9457 1.3614 0.0000 35124.3022 -53354.3311 307.7373 -88478.6333 -53171.3132 308.1934 -12867.3231 -450.6258 456681.0775 -2.7555 -3.0222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2984000 WRITING COORDINATES TO DCD FILE AT STEP 2984000 WRITING COORDINATES TO RESTART FILE AT STEP 2984000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2984000 FINISHED WRITING RESTART VELOCITIES SMD 2984100 -23.97 -6.66911 -24.6132 0 -0 10.4325 PRESSURE: 2984100 -11232.3 -299.051 -218.045 -299.051 -11667.5 -363.982 -217.131 -369.07 -13377.8 GPRESSURE: 2984100 860.166 -16.4152 0.268669 -252.19 150.226 -33.1243 -29.1673 -16.8255 -1404.4 PRESSAVG: 2984100 730.151 -28.0474 53.3278 -28.0474 392.718 -42.5587 56.868 -48.2301 -1191.25 GPRESSAVG: 2984100 725.194 -34.3416 51.1469 -21.439 386.327 -39.459 59.6145 -53.5003 -1186.32 ENERGY: 2984100 6296.8144 12355.8573 4961.3925 245.5328 -113366.8762 1062.4422 0.6648 0.0000 35043.5942 -53400.5781 307.0302 -88444.1723 -53214.7272 308.4881 -12092.5680 -131.3363 456155.1231 -22.7952 -24.9333 SMD 2984200 -24.0872 -6.79353 -24.7241 0 -0 18.0736 PRESSURE: 2984200 -11440.1 -221.761 28.8596 -221.761 -11871.9 -140.172 28.292 -148.412 -13517.4 GPRESSURE: 2984200 692.987 -188.258 129.252 -157.359 196.495 128.992 -85.3519 215.016 -1354.63 PRESSAVG: 2984200 745.023 -97.9945 39.8043 -97.9945 455.043 71.4744 38.4897 64.9754 -1196.61 GPRESSAVG: 2984200 750.818 -91.7277 29.5086 -111.788 452.935 68.8479 43.7552 74.3192 -1199.12 ENERGY: 2984200 6384.1804 12216.1313 5063.5750 244.3061 -113617.3681 1342.8649 1.3782 0.0000 34999.8593 -53365.0729 306.6470 -88364.9322 -53179.1521 307.9229 -12276.4550 -155.0496 455504.5426 1.1526 1.5457 LDB: ============= START OF LOAD BALANCING ============== 69471.6 LDB: ============== END OF LOAD BALANCING =============== 69471.6 SMD 2984300 -23.62 -6.50811 -24.8373 0 -0 25.8696 PRESSURE: 2984300 -11952 -580.88 -98.7521 -580.88 -11439.1 -126.403 -100.118 -137.902 -12746.5 GPRESSURE: 2984300 623.087 -432.546 79.3825 -385.639 628.775 -46.7192 69.0612 -204.394 -593.661 PRESSAVG: 2984300 765.807 -164.532 37.032 -164.532 362.648 -8.20492 41.4417 -17.4931 -1181.06 GPRESSAVG: 2984300 771.44 -168.568 42.9305 -163.036 370.191 -6.55969 38.8135 -35.9903 -1179.82 ENERGY: 2984300 6333.3721 12216.8436 5035.3935 220.1885 -113315.8246 1223.6417 1.4605 0.0000 34986.5912 -53298.3334 306.5308 -88284.9246 -53112.1107 308.1684 -12045.8876 219.4004 456170.2476 -17.5344 -12.7291 LDB: ============= START OF LOAD BALANCING ============== 69473.9 LDB: TIME 69473.9 LOAD: AVG 1.5531 MAX 1.59292 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27046 LDB: TIME 69473.9 LOAD: AVG 1.5531 MAX 1.59292 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27046 LDB: ============== END OF LOAD BALANCING =============== 69473.9 SMD 2984400 -23.2286 -6.78575 -24.5254 0 -0 4.13037 PRESSURE: 2984400 -11665.1 -610.661 93.1323 -610.661 -12067.4 103.064 100.807 84.4046 -13543.1 GPRESSURE: 2984400 565.688 -296.285 153.343 -194.12 -74.6952 10.8394 22.6389 62.7706 -1760.57 PRESSAVG: 2984400 749.738 -192.35 112.536 -192.35 368.611 92.8716 112.099 78.6386 -1070.18 GPRESSAVG: 2984400 748.371 -198.703 111.788 -191.955 364.441 89.7758 103.907 91.9577 -1075.73 ENERGY: 2984400 6355.6183 12270.4242 4960.1356 245.3784 -113513.6065 1220.0765 1.7847 0.0000 35222.1753 -53238.0134 308.5948 -88460.1887 -53050.5660 307.7377 -12425.1837 -423.1917 456190.8449 16.0565 12.3621 SMD 2984500 -23.1664 -5.99558 -23.969 0 0 -34.603 PRESSURE: 2984500 -12164.2 -546.161 146.5 -546.161 -12142.4 -223.554 163.632 -226.596 -13176.3 GPRESSURE: 2984500 399.36 -216.634 160.769 -230.124 -33.3631 -187.055 28.3552 -221.008 -1250.92 PRESSAVG: 2984500 757.585 -187.886 75.3627 -187.886 421.594 69.7291 88.0877 58.7386 -1084.37 GPRESSAVG: 2984500 757.383 -174.043 81.4485 -187.78 416.715 65.6381 84.791 42.1186 -1085.18 ENERGY: 2984500 6442.0376 12203.3592 4963.9218 241.8521 -113427.1609 1086.1914 1.0445 0.0000 35211.1629 -53277.5913 308.4983 -88488.7543 -53092.0661 309.1265 -12494.3173 -294.9755 457026.8051 31.6036 29.6396 SMD 2984600 -23.2709 -6.19489 -23.3895 0 0 -74.9361 PRESSURE: 2984600 -11621.5 -25.9312 244.267 -25.9312 -11789.4 -168.812 253.855 -173.004 -12695.6 GPRESSURE: 2984600 654.38 -49.9245 179.759 37.1919 495.294 -202.956 45.7886 -204.602 -765.308 PRESSAVG: 2984600 713.26 -136.533 54.9044 -136.533 372.332 -3.38176 68.2925 -7.11563 -1012.48 GPRESSAVG: 2984600 708.001 -152.888 57.4906 -137.838 387.493 2.41894 68.8264 -4.6892 -1005.68 ENERGY: 2984600 6392.0825 12118.1144 5013.5062 246.9148 -113668.6953 1431.2266 1.1305 0.0000 35130.5881 -53335.1322 307.7924 -88465.7203 -53152.3106 308.0338 -12035.5056 128.1217 455647.4641 24.3696 29.9383 SMD 2984700 -23.35 -6.47498 -23.9427 0 0 -36.5656 PRESSURE: 2984700 -11174.4 -395.077 508.673 -395.077 -11353.4 262.545 521.052 258.866 -13086.9 GPRESSURE: 2984700 1110.05 -155.803 170.597 -221.137 587.176 121.644 197.722 107.648 -1182.08 PRESSAVG: 2984700 642.53 -169.132 62.3214 -169.132 468.82 8.21535 71.8219 6.49359 -1067.23 GPRESSAVG: 2984700 646.838 -167.288 52.1766 -160.248 467.561 6.86482 71.2462 17.1985 -1065.94 ENERGY: 2984700 6441.3018 12276.9553 4978.7909 257.4994 -113673.3640 1295.9202 1.2425 0.0000 35083.3610 -53338.2930 307.3786 -88421.6539 -53150.7927 308.1382 -11871.5492 171.7165 456100.7306 14.7078 16.1515 SMD 2984800 -23.3288 -6.44104 -24.8191 0 -0 24.2541 PRESSURE: 2984800 -11520.2 -225.079 -197.965 -225.079 -11566.7 -187.68 -194.789 -199.079 -13000.3 GPRESSURE: 2984800 855.225 -142.26 -259.909 -104.342 692.796 -179.542 -105.894 -285.664 -586.442 PRESSAVG: 2984800 668.131 -146.935 71.2382 -146.935 418.724 3.63144 81.9318 -3.95219 -1071.9 GPRESSAVG: 2984800 674.581 -138.898 73.0535 -152.294 412.431 -1.129 85.6813 -8.40011 -1067.58 ENERGY: 2984800 6309.0103 12322.4910 5015.9886 236.0101 -113963.0851 1735.4513 1.1194 0.0000 35126.0859 -53216.9285 307.7529 -88343.0144 -53035.9896 308.2669 -12029.0815 320.5262 456402.4850 4.9855 6.4765 SMD 2984900 -23.5846 -6.84533 -24.4589 0 0 -0.839348 PRESSURE: 2984900 -11818.1 -311.925 312.183 -311.925 -11661.6 17.1197 320.168 11.0249 -13108.3 GPRESSURE: 2984900 642.165 -211.337 102.564 -105.177 566.482 149.215 -4.09678 264.921 -1095.18 PRESSAVG: 2984900 676.102 -111.831 60.8853 -111.831 382.109 115.005 62.1832 104.329 -1116.43 GPRESSAVG: 2984900 672.791 -107.103 53.4286 -106.911 392.4 126.209 66.0828 107.219 -1130.64 ENERGY: 2984900 6314.3939 12226.3376 4975.6162 252.9138 -113758.2162 1507.7562 0.6411 0.0000 35241.9566 -53238.6008 308.7681 -88480.5574 -53048.2797 308.3009 -12195.9988 37.8236 457123.8959 -19.4051 -21.8164 SMD 2985000 -23.6812 -6.55769 -24.2997 0 0 -11.9737 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2985000 -11592.3 87.1017 -62.88 87.1017 -11923.6 -275.832 -56.6624 -267.917 -13267.2 GPRESSURE: 2985000 530.222 -54.53 -95.201 44.4462 188.946 -117.77 -119.452 -85.6174 -940.428 PRESSAVG: 2985000 713.81 -114.242 9.2974 -114.242 338.189 135.721 17.5564 138.035 -1094.99 GPRESSAVG: 2985000 697.993 -123.645 19.1458 -111.882 334.735 124.457 19.2083 141.767 -1088.25 TIMING: 2985000 CPU: 69445.7, 0.0231331/step Wall: 69445.7, 0.0231331/step, 19.374 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2985000 6369.8958 12174.3616 4952.8800 262.4319 -113406.0834 1230.7225 0.4265 0.0000 35230.6490 -53184.7161 308.6690 -88415.3652 -53002.5743 309.0435 -12261.0483 -73.7535 457051.3045 -14.3308 -18.5071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2985000 WRITING COORDINATES TO DCD FILE AT STEP 2985000 WRITING COORDINATES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART VELOCITIES SMD 2985100 -23.3777 -6.56182 -23.9239 0 0 -38.1499 PRESSURE: 2985100 -11880.6 -136.938 -1.84471 -136.938 -12063 175.584 -0.102625 193.194 -13151.9 GPRESSURE: 2985100 500.811 -80.4338 187.395 -104.944 348.806 101.791 124.74 197.677 -941.838 PRESSAVG: 2985100 655.611 -38.2674 33.185 -38.2674 344.493 200.146 34.9523 213.165 -979.917 GPRESSAVG: 2985100 662.239 -39.0934 30.9368 -38.085 346.329 200.62 28.8322 200.428 -985.925 ENERGY: 2985100 6393.0609 12319.9251 4983.2117 251.1643 -113658.0908 1414.6341 1.7462 0.0000 35139.3989 -53154.9497 307.8696 -88294.3486 -52966.6538 309.5602 -12365.1501 -30.7402 456768.0065 6.7288 7.5478 SMD 2985200 -23.0416 -6.15009 -23.8345 0 0 -44.4331 PRESSURE: 2985200 -11145.9 -27.9486 -66.0169 -27.9486 -11291.3 32.9829 -64.4753 49.4467 -12925 GPRESSURE: 2985200 827.672 -47.0376 -55.2511 -59.9896 795.657 -289.135 68.4461 25.1857 -875.833 PRESSAVG: 2985200 701.988 -101.389 70.2367 -101.389 354.431 106.341 72.7238 123.694 -1014.33 GPRESSAVG: 2985200 705.534 -102.276 64.6983 -103.143 346.057 108.16 80.1787 114.284 -1008.06 ENERGY: 2985200 6371.4664 12258.4772 4986.8032 250.7108 -113482.0739 1363.1796 1.3682 0.0000 35124.2387 -53125.8298 307.7367 -88250.0685 -52944.3560 308.8264 -11787.4160 249.1652 456687.4009 14.0285 14.5099 SMD 2985300 -23.3207 -6.41395 -23.9686 0 0 -35.1814 PRESSURE: 2985300 -11258.4 39.8787 163.289 39.8787 -11623.5 -59.5155 158.242 -52.9041 -12660.8 GPRESSURE: 2985300 877.869 0.698946 29.2767 26.6798 446.618 141.616 7.85706 -58.743 -867.866 PRESSAVG: 2985300 762.321 -24.3271 4.29559 -24.3271 297.401 9.0605 -1.46396 18.0828 -1103.02 GPRESSAVG: 2985300 761.027 -21.2517 8.3759 -25.2279 294.134 9.10196 -6.21144 38.3661 -1099.6 ENERGY: 2985300 6441.3277 12276.9319 5008.0967 242.6635 -113579.1583 1243.3608 0.9592 0.0000 35176.7043 -53189.1142 308.1964 -88365.8185 -53011.8484 308.9779 -11847.5680 152.2069 456034.5093 -14.4322 -14.8130 SMD 2985400 -23.5722 -6.28745 -24.4656 0 0 -0.725492 PRESSURE: 2985400 -11713 3.4168 -143.516 3.4168 -12056.4 60.1634 -149.148 63.4086 -12699.3 GPRESSURE: 2985400 658.339 -210.393 -94.5067 -291.527 255.34 1.22597 42.8157 115.47 -526.149 PRESSAVG: 2985400 812.392 -32.7115 62.2526 -32.7115 226.201 68.4035 58.8102 75.3158 -1015.88 GPRESSAVG: 2985400 821.641 -30.4718 67.3799 -35.8687 233.845 53.4062 50.5335 70.4952 -1018.5 ENERGY: 2985400 6329.4627 12252.1259 4989.3949 252.4412 -113614.2965 1372.9119 0.6194 0.0000 35337.7297 -53079.6108 309.6072 -88417.3405 -52894.3084 309.4775 -12156.2296 129.1765 456576.5946 7.5714 12.3279 SMD 2985500 -23.7691 -6.32357 -24.4119 0 0 -4.52183 PRESSURE: 2985500 -11732 -49.6757 -390.828 -49.6757 -11797.1 235.393 -398.098 231.69 -13360.7 GPRESSURE: 2985500 391.721 -186.293 -215.179 -223.821 91.412 138.949 -188.86 289.264 -1499.7 PRESSAVG: 2985500 725.638 -90.3014 -30.794 -90.3014 335.346 131.332 -39.6459 132.531 -1014.2 GPRESSAVG: 2985500 720.202 -90.1905 -32.4804 -92.9906 328.334 146.216 -32.5041 131.739 -1016.31 ENERGY: 2985500 6290.6387 12361.1754 5005.2284 239.4778 -113318.4247 1118.9901 0.9944 0.0000 35253.3427 -53048.5772 308.8679 -88301.9199 -52855.4211 309.3112 -12296.6083 -338.8567 457389.7382 15.5949 10.7414 SMD 2985600 -23.5535 -5.86684 -24.3438 0 0 -9.32095 PRESSURE: 2985600 -11326.8 265.441 -42.4477 265.441 -11416.9 -162.415 -42.5795 -162.07 -12615.4 GPRESSURE: 2985600 1227.93 48.7414 -45.1171 104.206 902.913 -206.569 -33.782 -251.409 -477.059 PRESSAVG: 2985600 740.625 10.975 -31.4433 10.975 245.379 159.066 -37.6428 155.943 -1063.04 GPRESSAVG: 2985600 745.661 -0.234593 -27.2124 19.2966 251.766 162.139 -39.7423 154.604 -1069.72 ENERGY: 2985600 6401.1998 12323.3210 4988.2521 255.8159 -113560.8953 1407.1549 0.8783 0.0000 35165.0774 -53019.1959 308.0945 -88184.2733 -52830.2013 308.6912 -11786.3690 551.2600 456271.6100 -25.6771 -24.0965 SMD 2985700 -23.7584 -6.53968 -24.4274 0 0 -3.58212 PRESSURE: 2985700 -12433.8 4.54776 -153.578 4.54776 -11840.7 90.8798 -156.401 87.2956 -13399.3 GPRESSURE: 2985700 247.101 9.05171 -24.4797 -32.2768 521.201 85.7407 -63.0193 120.233 -1195.28 PRESSAVG: 2985700 659.008 13.7687 -79.7047 13.7687 343.565 132.596 -84.9207 129.455 -963.869 GPRESSAVG: 2985700 650.822 23.5464 -78.8762 9.91483 343.743 126.729 -84.7522 129.076 -959.068 ENERGY: 2985700 6382.9953 12286.9756 5012.9886 231.7036 -113548.6316 1405.1663 1.3313 0.0000 35126.9004 -53100.5703 307.7601 -88227.4708 -52907.7133 309.4613 -12557.9040 -142.3275 455887.2977 12.9013 11.8325 SMD 2985800 -24.0819 -6.51487 -24.9518 0 -0 32.7807 PRESSURE: 2985800 -11971.8 166.639 -204.85 166.639 -11942 -6.1092 -216.616 -5.78296 -13110.6 GPRESSURE: 2985800 663.039 143.906 -127.791 -52.8993 249.552 94.1726 -130.44 212.163 -991.017 PRESSAVG: 2985800 734.337 -0.64103 -140.019 -0.64103 409.122 153.693 -146.427 153.7 -1111.35 GPRESSAVG: 2985800 735.884 5.25963 -144.532 -4.59985 402.54 162.834 -137.222 154.602 -1112.47 ENERGY: 2985800 6375.0498 12250.1187 4987.9884 252.7402 -113557.1933 1424.6283 1.0385 0.0000 35102.4560 -53163.1734 307.5459 -88265.6294 -52981.2369 309.0107 -12341.4982 -26.1422 457028.4338 10.7029 8.6501 SMD 2985900 -24.2345 -6.59499 -25.0634 0 -0 40.4651 PRESSURE: 2985900 -11698.7 670.99 258.91 670.99 -11965.6 -16.0322 256.455 -15.2294 -12808.7 GPRESSURE: 2985900 934.798 350.894 282.488 231.75 361.757 -37.7437 261.888 -131.699 -667.426 PRESSAVG: 2985900 569.406 -25.3129 8.34335 -25.3129 414.446 94.3183 1.91533 93.2902 -1036.85 GPRESSAVG: 2985900 565.049 -30.8817 9.64011 -23.8497 417.729 93.1924 -1.98794 93.8161 -1028.55 ENERGY: 2985900 6521.8941 12290.8289 4935.9929 256.2098 -113730.6942 1392.0964 0.4481 0.0000 35088.8897 -53244.3344 307.4270 -88333.2241 -53064.3580 308.1860 -12157.6888 209.7097 456512.8269 -17.6671 -15.2566 SMD 2986000 -24.3764 -6.19415 -24.8373 0 -0 24.6842 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2986000 -11967.9 275.869 379.774 275.869 -12119.5 504.739 371.044 491.407 -13617.2 GPRESSURE: 2986000 609.068 63.2238 345.639 33.2184 195.246 290.382 239.954 55.5701 -1467.26 PRESSAVG: 2986000 640.975 56.1121 106.984 56.1121 277.25 148.6 100.244 140.413 -927.323 GPRESSAVG: 2986000 648.964 56.8219 105.282 55.3211 276.474 139.585 101.257 141.955 -935.42 TIMING: 2986000 CPU: 69468.9, 0.0231893/step Wall: 69468.9, 0.0231893/step, 19.4146 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2986000 6410.8518 12319.8885 4980.5442 244.4144 -113697.9340 1280.7682 1.4248 0.0000 35139.6694 -53320.3729 307.8719 -88460.0423 -53137.4344 308.3230 -12568.2114 -220.9828 456177.9320 -3.0328 -3.3274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2986000 WRITING COORDINATES TO DCD FILE AT STEP 2986000 WRITING COORDINATES TO RESTART FILE AT STEP 2986000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2986000 FINISHED WRITING RESTART VELOCITIES SMD 2986100 -24.0441 -6.4807 -24.1224 0 0 -25.0553 PRESSURE: 2986100 -10945.2 31.4476 -180.506 31.4476 -11424.5 321.156 -183.537 309.687 -12713.9 GPRESSURE: 2986100 1516.85 -179.068 64.9455 -31.5056 869.765 86.6242 -53.4227 130 -530.483 PRESSAVG: 2986100 731.962 30.4698 -60.1163 30.4698 282.607 207.329 -64.7112 194.569 -1009.25 GPRESSAVG: 2986100 726.463 39.1739 -62.5602 33.2253 281.979 206.545 -70.3256 192.51 -1004.22 ENERGY: 2986100 6393.9534 12269.2146 4951.1512 225.6579 -113966.7249 1436.6531 1.4552 0.0000 35412.3904 -53276.2490 310.2613 -88688.6394 -53089.9720 308.3964 -11694.5251 618.7123 455463.5372 1.7736 1.4064 SMD 2986200 -23.7502 -6.12228 -23.3945 0 0 -75.6993 PRESSURE: 2986200 -11874.8 379.703 97.6476 379.703 -12442.8 93.1129 104.33 75.3971 -13373.2 GPRESSURE: 2986200 499.665 215.555 297.885 238.984 -333.852 -31.2127 12.6627 -50.1407 -1464.26 PRESSAVG: 2986200 665.736 53.9377 17.4364 53.9377 317.96 214.554 21.6907 199.822 -997.711 GPRESSAVG: 2986200 663.699 52.6173 25.0862 51.0965 322.314 216.183 21.0863 210.544 -1002.32 ENERGY: 2986200 6309.7305 12351.0449 5050.0481 244.3539 -113480.5572 1085.0388 1.1522 0.0000 35243.6769 -53195.5120 308.7832 -88439.1890 -53003.5961 309.3256 -12563.6365 -432.8145 456973.7918 -4.6715 -5.4362 SMD 2986300 -23.2562 -6.5222 -23.6711 0 0 -56.5507 PRESSURE: 2986300 -11221.5 86.7795 94.0993 86.7795 -11613.9 436.735 94.8957 420.589 -13061.8 GPRESSURE: 2986300 925.3 7.99987 3.97758 -34.9648 529.396 235.686 20.8209 264.287 -1199.61 PRESSAVG: 2986300 685.801 -5.94331 4.77389 -5.94331 365.579 244.282 6.96814 226.444 -1063.68 GPRESSAVG: 2986300 686.644 -11.3629 4.74171 -2.50326 363.263 234.81 3.63333 232.672 -1067.97 ENERGY: 2986300 6396.4614 12334.1676 4965.2873 237.0113 -113870.7049 1587.9526 2.3193 0.0000 35124.8945 -53222.6109 307.7425 -88347.5055 -53040.2697 309.0791 -11965.7146 85.0273 456803.7121 -4.0986 -6.0217 SMD 2986400 -23.1332 -6.22211 -24.0745 0 0 -28.5896 PRESSURE: 2986400 -11172.5 4.28269 -213.973 4.28269 -11461.5 413.587 -195.751 388.774 -12791.1 GPRESSURE: 2986400 1176.77 -8.57316 5.80928 32.5347 789.499 305.812 -64.7327 241.991 -763.188 PRESSAVG: 2986400 749.706 59.3537 52.3649 59.3537 371.687 151.824 63.2084 130.236 -1084.03 GPRESSAVG: 2986400 758.062 57.2938 55.7027 59.6168 373.288 155.831 63.8142 116.684 -1085.07 ENERGY: 2986400 6396.3171 12270.8878 4988.8073 233.4205 -113577.6112 1351.1461 2.7783 0.0000 35089.6949 -53244.5592 307.4341 -88334.2541 -53063.5765 308.8972 -11808.3705 401.0259 457173.9260 12.4552 15.4266 SMD 2986500 -23.0118 -6.25279 -24.386 0 0 -7.02025 PRESSURE: 2986500 -11936.9 89.5461 -492.28 89.5461 -11827.8 245.015 -477.196 222.687 -13464 GPRESSURE: 2986500 465.162 190.607 -291.582 110.065 513.749 108.244 -263.366 139.781 -1554.81 PRESSAVG: 2986500 677.492 -35.2368 7.39117 -35.2368 335.372 103.178 21.5021 80.7644 -1094.6 GPRESSAVG: 2986500 673.601 -36.7459 4.33586 -32.3624 330.084 108.327 28.6908 83.8286 -1092.35 ENERGY: 2986500 6373.5992 12280.8385 4950.7152 235.9162 -113398.0857 1234.1612 1.5445 0.0000 35123.8664 -53197.4445 307.7335 -88321.3109 -53010.6704 308.3327 -12409.5916 -191.9662 456682.9144 -27.2465 -29.5561 SMD 2986600 -23.2281 -6.78864 -24.8248 0 -0 23.3982 PRESSURE: 2986600 -11415.8 -17.5666 -181.598 -17.5666 -11581.4 427.236 -173.216 410.695 -12873.6 GPRESSURE: 2986600 1215.72 93.029 16.2832 1.68936 797.568 155.708 59.9212 154.66 -636.141 PRESSAVG: 2986600 737.415 -65.6036 30.6354 -65.6036 424.57 56.3392 41.8875 35.4957 -1176.58 GPRESSAVG: 2986600 740.776 -55.9539 33.168 -68.5264 427.119 60.8436 40.7876 25.6739 -1163.84 ENERGY: 2986600 6463.6267 12283.9987 4948.1185 239.7360 -113830.0755 1397.3679 0.9219 0.0000 35344.1580 -53152.1478 309.6635 -88496.3058 -52971.7987 308.9932 -11956.9333 459.0492 455071.8016 -4.8653 1.3508 SMD 2986700 -23.4129 -6.36455 -25.1561 0 -0 46.3517 PRESSURE: 2986700 -11790.1 -175.556 132.303 -175.556 -12076.8 119.801 143.801 101.109 -14166.4 GPRESSURE: 2986700 754.731 23.8963 136.798 -60.1519 371.4 43.1532 129.805 -129.133 -1754.81 PRESSAVG: 2986700 764.178 -44.5627 85.8417 -44.5627 434.134 97.7155 96.1743 85.5864 -1149.61 GPRESSAVG: 2986700 760.726 -60.717 78.501 -45.3136 433.124 90.4208 92.2098 88.6609 -1155.17 ENERGY: 2986700 6464.6270 12279.2382 4943.7212 246.7222 -113494.1299 1121.0470 1.9291 0.0000 35178.9431 -53257.9021 308.2160 -88436.8452 -53075.0045 309.1885 -12677.7523 -209.5606 455871.9783 16.2333 12.8927 SMD 2986800 -23.7511 -6.50953 -24.5247 0 -0 2.40751 PRESSURE: 2986800 -11830 -446.527 -42.1737 -446.527 -11620.6 9.09451 -30.8043 -7.32476 -14077.2 GPRESSURE: 2986800 515.852 -377.1 65.1598 -145.006 707.227 -9.69564 -1.23167 -34.0323 -1536.32 PRESSAVG: 2986800 783.722 -115.479 43.8066 -115.479 512.781 152.997 56.5006 135.096 -1231.25 GPRESSAVG: 2986800 778.65 -118.596 44.3234 -118.203 514.213 160.59 52.0592 128.59 -1234.31 ENERGY: 2986800 6413.4212 12292.9834 5033.3310 243.5185 -113265.2257 960.2472 1.4786 0.0000 35106.8901 -53213.3558 307.5847 -88320.2458 -53025.3329 308.8915 -12509.2844 -104.4134 455603.1078 21.7502 19.5180 SMD 2986900 -24.0803 -6.33392 -24.3196 0 0 -11.906 PRESSURE: 2986900 -11488.9 -124.969 274.71 -124.969 -11907 50.7608 290.135 42.2224 -13748.2 GPRESSURE: 2986900 677.928 25.8398 257.502 26.0628 580.104 249.276 215.162 98.6707 -1512.34 PRESSAVG: 2986900 779.388 -38.027 50.2734 -38.027 561.096 88.7269 59.0185 73.8821 -1291.29 GPRESSAVG: 2986900 786.772 -34.3025 46.196 -37.5101 555.272 91.9838 62.4314 78.5804 -1288.99 ENERGY: 2986900 6377.4229 12310.7251 5056.1190 244.2399 -113624.4856 1345.2070 1.0541 0.0000 35136.8123 -53152.9054 307.8469 -88289.7177 -52970.3992 308.9441 -12381.3577 -84.7698 454935.3984 16.3995 17.6862 SMD 2987000 -23.8779 -6.39655 -24.8705 0 -0 26.299 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2987000 -11537.3 -184.441 295.363 -184.441 -11850.5 22.2895 321.801 19.7509 -13405.5 GPRESSURE: 2987000 523.762 -28.4138 358.913 -245.39 295.976 50.8998 78.772 40.7072 -1384.69 PRESSAVG: 2987000 746.257 -114.367 114.711 -114.367 409.706 11.566 138.176 5.86265 -1229.35 GPRESSAVG: 2987000 742.347 -115.082 119.801 -113.525 418.503 5.92369 139.995 15.4359 -1241 TIMING: 2987000 CPU: 69492.1, 0.0231295/step Wall: 69492.1, 0.0231295/step, 19.3581 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2987000 6355.2393 12370.1844 5065.3829 232.0056 -113280.1418 1100.3392 1.1866 0.0000 35104.9152 -53050.8884 307.5674 -88155.8036 -52868.1825 308.5582 -12264.4152 -188.3161 455121.2409 -24.4639 -26.7184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2987000 WRITING COORDINATES TO DCD FILE AT STEP 2987000 WRITING COORDINATES TO RESTART FILE AT STEP 2987000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2987000 FINISHED WRITING RESTART VELOCITIES SMD 2987100 -23.5512 -6.52515 -24.6779 0 -0 12.8482 PRESSURE: 2987100 -11305.7 -244.315 82.6232 -244.315 -11898 -159.28 111.017 -165.417 -14212.9 GPRESSURE: 2987100 1113.5 -343.219 -26.9137 -261.847 396.152 -196.587 30.0217 -175.497 -1664.01 PRESSAVG: 2987100 820.078 -94.7466 19.3926 -94.7466 421.676 136.662 48.1376 133.016 -1172.44 GPRESSAVG: 2987100 822.002 -88.8321 14.0766 -97.2993 419.478 137.084 43.0432 138.6 -1161.84 ENERGY: 2987100 6444.6391 12307.5680 5024.8505 244.6416 -113970.8727 1480.3591 1.3568 0.0000 35357.9371 -53109.5205 309.7843 -88467.4576 -52930.5832 309.1190 -12472.1975 -51.4515 454648.4319 23.1059 26.5474 SMD 2987200 -23.6054 -6.41427 -24.3018 0 0 -13.3524 PRESSURE: 2987200 -11657.1 -52.6952 37.8085 -52.6952 -12319.5 310.179 76.3941 305.638 -13901.9 GPRESSURE: 2987200 581.898 89.9583 -5.69245 -51.4932 82.4745 219.387 -74.7585 225.209 -1564.95 PRESSAVG: 2987200 907.301 -98.0172 48.5109 -98.0172 400.688 56.3945 80.4592 50.2394 -1352.36 GPRESSAVG: 2987200 905.834 -97.1273 40.3749 -95.9426 399.69 58.1707 82.6758 42.5775 -1358.95 ENERGY: 2987200 6267.6643 12242.9163 4970.6488 253.2632 -113650.8073 1375.9613 2.4383 0.0000 35304.9646 -53232.9504 309.3201 -88537.9150 -53043.7174 309.6695 -12626.1726 -300.1931 455671.2788 -14.7899 -17.8091 SMD 2987300 -23.1884 -6.5054 -24.0895 0 0 -28.1734 PRESSURE: 2987300 -10803.3 196.146 -159.385 196.146 -10956.9 132.308 -116.108 122.74 -13368.1 GPRESSURE: 2987300 1378.91 149.917 -85.7465 -69.2398 1020.61 292.025 -84.7546 224.806 -911.839 PRESSAVG: 2987300 824.223 -123.563 101.348 -123.563 396.301 97.3023 142.749 91.9824 -1225.7 GPRESSAVG: 2987300 834.337 -125.194 120.262 -115.934 394.01 93.8303 140.667 81.8817 -1232.26 ENERGY: 2987300 6279.3342 12294.4672 4945.8046 257.9980 -113916.6907 1635.5408 3.2420 0.0000 35246.4435 -53253.8605 308.8074 -88500.3039 -53061.0720 308.8050 -11709.4510 495.8937 455274.7830 -1.7256 -1.3058 SMD 2987400 -23.2368 -6.23489 -24.073 0 0 -29.389 PRESSURE: 2987400 -11075.7 188.039 109.144 188.039 -11678.4 -4.95306 152.183 -14.814 -13650 GPRESSURE: 2987400 921.368 -24.6839 7.56371 98.1002 449.975 68.3021 -78.3559 85.1858 -1192.68 PRESSAVG: 2987400 831.545 44.3953 -37.3098 44.3953 432.506 109.366 5.12337 98.0698 -1265.74 GPRESSAVG: 2987400 824.907 43.1339 -47.4206 33.5223 430.757 108.443 9.68284 95.56 -1251.9 ENERGY: 2987400 6517.2540 12172.5731 4997.2886 244.8031 -113590.8070 1343.6675 3.8529 0.0000 34989.9225 -53321.4454 306.5599 -88311.3679 -53134.3666 307.9977 -12134.7355 59.5558 455864.8420 -0.5631 1.2538 SMD 2987500 -22.9439 -6.51353 -24.0469 0 0 -31.2759 PRESSURE: 2987500 -11314.3 -430.74 287.215 -430.74 -12066 49.5703 330.192 39.1144 -12950.9 GPRESSURE: 2987500 596.027 -140.67 52.1169 -382.08 172.152 94.7437 134.105 -7.20443 -844.223 PRESSAVG: 2987500 854.85 -16.1478 31.0431 -16.1478 308.096 24.5953 75.428 13.6532 -1204.95 GPRESSAVG: 2987500 847.169 -20.7334 31.0571 -10.6866 318.739 29.8215 72.9073 30.692 -1215.54 ENERGY: 2987500 6372.2003 12240.3920 4909.0579 234.2908 -113276.8364 1125.0617 3.0977 0.0000 35061.2445 -53331.4915 307.1848 -88392.7360 -53143.5181 308.0071 -12110.4026 -25.3479 456212.0811 -14.0024 -16.5433 SMD 2987600 -22.9271 -6.64265 -24.0413 0 0 -31.7344 PRESSURE: 2987600 -12062.6 -189.183 229.62 -189.183 -11961 181.526 258.716 175.881 -12929.7 GPRESSURE: 2987600 143.822 -237.868 113.42 -178.647 125.232 206.745 -56.4899 129.965 -993.126 PRESSAVG: 2987600 778.417 -109.428 11.6693 -109.428 286.906 28.7785 44.086 20.1632 -1039.2 GPRESSAVG: 2987600 781.579 -100.308 12.9821 -110.527 284.351 23.3148 53.3773 9.56621 -1040.81 ENERGY: 2987600 6342.3832 12275.8989 4990.8735 253.8046 -113194.3192 1021.7613 1.8396 0.0000 35013.5462 -53294.2119 306.7669 -88307.7581 -53102.3412 308.0072 -12317.7813 -241.3573 456324.2412 8.7081 8.3740 SMD 2987700 -23.2463 -6.6362 -24.324 0 0 -12.1556 PRESSURE: 2987700 -11345.2 -350.415 -133.313 -350.415 -11640.2 72.6301 -108.225 58.3534 -13761.7 GPRESSURE: 2987700 812.425 -409.473 -117.376 -209.912 183.926 38.6858 -5.88834 171.022 -1512.34 PRESSAVG: 2987700 816.268 -126.932 -16.962 -126.932 484.159 -4.56012 10.7905 -16.3776 -1229.28 GPRESSAVG: 2987700 818.165 -125.7 -17.027 -120.649 474.128 -5.37679 5.8688 -12.9829 -1228.19 ENERGY: 2987700 6320.4173 12236.0062 4966.6871 247.4026 -113405.8654 1223.2203 1.7296 0.0000 35087.0014 -53323.4009 307.4105 -88410.4023 -53142.6847 307.8219 -12249.0631 -171.9953 456371.9801 23.7159 21.3669 SMD 2987800 -23.1723 -6.52981 -24.4926 0 0 -0.515146 PRESSURE: 2987800 -11133.2 -321.311 -145.334 -321.311 -11969.1 265.966 -117.835 243.53 -13066.9 GPRESSURE: 2987800 980.595 -167.152 -128.905 -231.323 610.675 130.914 -218.428 39.6165 -1038.25 PRESSAVG: 2987800 767.621 -89.2637 0.596534 -89.2637 272.055 49.4101 27.0195 30.8481 -1128.98 GPRESSAVG: 2987800 769.846 -100.535 5.23422 -91.0234 275.482 53.5682 26.6418 33.5443 -1117.45 ENERGY: 2987800 6466.8294 12305.7682 4980.2311 249.8569 -113478.6899 1125.1745 2.9478 0.0000 34998.9323 -53348.9497 306.6389 -88347.8820 -53165.1918 307.9537 -12056.4249 184.3397 455598.4878 -29.7685 -24.0394 SMD 2987900 -22.9386 -6.56681 -24.2569 0 0 -16.9581 PRESSURE: 2987900 -11650.3 37.5074 -148.328 37.5074 -12491.2 64.776 -113.682 44.3221 -13600.5 GPRESSURE: 2987900 493.33 -91.7371 -340.298 80.6559 -144.995 -114.45 -391.731 -127.007 -1564.73 PRESSAVG: 2987900 737.004 -66.959 7.70699 -66.959 396.921 35.2534 35.3992 14.0997 -1100.32 GPRESSAVG: 2987900 728.024 -64.7342 0.809886 -72.9342 399.902 39.434 30.3225 5.83876 -1103.78 ENERGY: 2987900 6316.6402 12347.0089 4978.9259 257.7224 -113243.5836 965.0522 2.9021 0.0000 34947.2314 -53428.1005 306.1859 -88375.3319 -53244.2130 307.9705 -12580.6648 -405.4645 456173.1986 11.2010 8.0471 SMD 2988000 -22.943 -6.20437 -23.9088 0 0 -41.2173 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2988000 -11770.2 -116.843 28.2805 -116.843 -11561.7 -66.8718 61.0468 -85.9902 -13746.7 GPRESSURE: 2988000 426.03 83.9939 -147.977 62.1805 600.951 -97.6344 -26.7281 -134.897 -1391.5 PRESSAVG: 2988000 723.346 -33.1217 -75.9962 -33.1217 410.399 -6.83416 -39.3699 -26.0436 -1104.15 GPRESSAVG: 2988000 722.949 -29.5747 -76.9582 -28.0037 414.038 -9.40545 -36.8632 -19.0546 -1105.64 TIMING: 2988000 CPU: 69515.2, 0.0231293/step Wall: 69515.2, 0.0231293/step, 19.3515 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2988000 6365.8836 12253.4986 5043.4764 259.6510 -113466.4508 1111.5581 2.7581 0.0000 35026.5713 -53403.0537 306.8810 -88429.6250 -53218.3492 307.9969 -12359.5361 -121.5061 454516.8827 9.8641 10.4503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2988000 WRITING COORDINATES TO DCD FILE AT STEP 2988000 WRITING COORDINATES TO RESTART FILE AT STEP 2988000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2988000 FINISHED WRITING RESTART VELOCITIES SMD 2988100 -23.2108 -5.59022 -23.7161 0 0 -54.6703 PRESSURE: 2988100 -11112.2 -443.186 350.788 -443.186 -11592.2 452.663 392.454 427.768 -13112.6 GPRESSURE: 2988100 1271.73 -186.551 280.181 -253.59 761.638 149.75 215.09 164.351 -730.247 PRESSAVG: 2988100 832.093 -8.365 -18.1454 -8.365 361.262 -48.2793 17.5145 -72.3016 -1161.59 GPRESSAVG: 2988100 839.539 -4.5046 -9.61328 -4.18751 356.459 -50.8832 19.8934 -77.1997 -1162.68 ENERGY: 2988100 6290.3377 12276.9715 5056.5641 226.7245 -113476.7607 1259.7590 3.9758 0.0000 35004.5001 -53357.9281 306.6877 -88362.4282 -53173.1437 307.7417 -11938.9916 434.3747 454085.9724 10.5874 11.1053 SMD 2988200 -23.3902 -5.53802 -23.5654 0 0 -65.2124 PRESSURE: 2988200 -11247.1 -328.239 147.234 -328.239 -11969.7 438.467 195.843 420.61 -13094.9 GPRESSURE: 2988200 843.963 -78.0269 105.378 -187.276 220.948 407.639 92.6838 151.661 -1156.99 PRESSAVG: 2988200 870.944 -167.27 73.6104 -167.27 268.219 18.4655 121.932 -4.80116 -1155.84 GPRESSAVG: 2988200 860.491 -174.696 67.5456 -172.119 278.365 20.5135 117.45 -9.90781 -1163.7 ENERGY: 2988200 6286.2938 12267.8169 5010.7747 264.7756 -113482.9487 1176.2936 4.0611 0.0000 35237.4518 -53235.4812 308.7286 -88472.9330 -53053.4311 308.6266 -12103.9010 -30.6935 454321.2192 -5.5572 -8.2817 LDB: ============= START OF LOAD BALANCING ============== 69564.2 LDB: ============== END OF LOAD BALANCING =============== 69564.2 SMD 2988300 -23.1911 -5.65512 -23.8456 0 0 -45.8112 PRESSURE: 2988300 -11488.2 -660.683 244.874 -660.683 -12532.1 -165.781 291.673 -185.527 -13642.2 GPRESSURE: 2988300 628.977 -196.746 103.753 -165.884 -207.398 -56.6201 265.457 9.5342 -1485.6 PRESSAVG: 2988300 888.884 -125.648 55.1958 -125.648 405.232 56.8607 102.309 36.9063 -1259.47 GPRESSAVG: 2988300 893.055 -128.124 53.668 -123.341 395.312 58.9915 108.575 49.6009 -1248.34 ENERGY: 2988300 6334.0852 12348.7337 4999.9060 250.3276 -113468.6335 1229.4885 4.3388 0.0000 35209.6994 -53092.0543 308.4855 -88301.7537 -52906.9682 308.7351 -12554.1525 -354.6719 455582.7091 11.5475 13.3422 LDB: ============= START OF LOAD BALANCING ============== 69566.6 LDB: TIME 69566.6 LOAD: AVG 1.54355 MAX 1.59481 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26051 LDB: TIME 69566.6 LOAD: AVG 1.54355 MAX 1.59481 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26051 LDB: ============== END OF LOAD BALANCING =============== 69566.6 SMD 2988400 -23.5822 -6.13679 -23.7052 0 0 -55.6393 PRESSURE: 2988400 -11260.7 -106.948 305.577 -106.948 -11607 -121.347 334.599 -143.179 -13206.8 GPRESSURE: 2988400 1038.66 -14.5098 107.724 119.973 902.939 20.8806 338.823 -20.1445 -836.461 PRESSAVG: 2988400 832.834 -50.5391 33.4837 -50.5391 316.859 1.915 73.5804 -19.6538 -1166.03 GPRESSAVG: 2988400 836.281 -41.2569 36.1292 -56.9059 320.831 -3.66763 71.492 -17.2021 -1173.46 ENERGY: 2988400 6370.5375 12303.4703 5030.6999 256.7521 -113493.6901 1458.9429 3.4539 0.0000 35061.2458 -53008.5878 307.1848 -88069.8335 -52828.5646 309.6552 -12024.7982 368.3779 454546.7844 -5.4457 -5.4497 SMD 2988500 -23.0393 -5.38328 -24.0032 0 0 -35.0053 PRESSURE: 2988500 -11392.7 136.257 113.227 136.257 -11654.1 -301.807 146.794 -310.596 -13478 GPRESSURE: 2988500 646.004 -66.5653 127.92 177.205 559.713 -1.42214 279.082 146.565 -1400.34 PRESSAVG: 2988500 871.116 -139.654 54.1811 -139.654 357.472 -38.2602 87.3708 -53.2053 -1256.57 GPRESSAVG: 2988500 873.533 -156.179 54.0445 -130.69 352.418 -39.9148 79.9564 -55.3369 -1259.72 ENERGY: 2988500 6307.6646 12148.5701 5030.4500 256.9542 -113295.0366 1203.6514 3.1808 0.0000 35275.2662 -53069.2993 309.0599 -88344.5655 -52887.6400 309.0322 -12174.9213 -64.8743 456073.3860 -9.3257 -11.2578 SMD 2988600 -23.2523 -5.95584 -23.6932 0 0 -56.6113 PRESSURE: 2988600 -11292.5 -70.0674 -90.392 -70.0674 -12011.4 -24.8614 -63.8002 -28.7681 -13626.7 GPRESSURE: 2988600 675.765 -362.802 55.1527 -282.801 84.4197 92.5178 232.159 31.638 -1573.33 PRESSAVG: 2988600 867.807 -52.408 -30.08 -52.408 407.055 -25.7124 -2.63987 -32.9411 -1295.44 GPRESSAVG: 2988600 864.109 -47.0635 -27.3195 -64.601 411.706 -18.7673 9.15326 -38.3902 -1295.84 ENERGY: 2988600 6308.0772 12306.7018 5068.5802 277.7411 -113309.2565 1179.2880 2.0571 0.0000 35076.6063 -53090.2047 307.3194 -88166.8110 -52908.9330 308.6638 -12310.1733 -271.0494 455748.8435 -6.8591 -6.6764 SMD 2988700 -23.2267 -6.22468 -23.8519 0 0 -45.6563 PRESSURE: 2988700 -10770.7 148.038 -11.3738 148.038 -11510.2 -438.81 24.4135 -445.757 -13074.7 GPRESSURE: 2988700 1127.78 107.914 -24.4083 53.9674 506.045 -355.623 87.0357 -131.279 -848.602 PRESSAVG: 2988700 830.892 -108.084 19.2666 -108.084 371.071 -65.5814 50.9253 -73.0775 -1258.3 GPRESSAVG: 2988700 834.092 -102.331 19.99 -103.422 374.483 -62.3566 40.8176 -75.1365 -1252.61 ENERGY: 2988700 6358.2062 12194.8263 5019.5495 239.0263 -113635.9168 1412.2639 2.2850 0.0000 35226.8167 -53182.9429 308.6355 -88409.7597 -52992.0401 308.4963 -11785.1898 261.7424 456191.3371 -18.7781 -14.6789 SMD 2988800 -23.0458 -6.15421 -24.0767 0 0 -30.1049 PRESSURE: 2988800 -11613.3 -236.135 -457.865 -236.135 -11880.4 -293.435 -412.107 -299.831 -13519.5 GPRESSURE: 2988800 702.021 -135.59 -283.427 -134.048 101.16 -358.858 -20.959 -253.925 -1302.31 PRESSAVG: 2988800 898.901 -84.4905 -18.6016 -84.4905 336.533 -74.1272 19.6228 -80.0094 -1202.43 GPRESSAVG: 2988800 898.784 -83.5963 -22.8259 -74.5606 331.187 -78.4383 23.1777 -75.4801 -1203.21 ENERGY: 2988800 6402.2669 12136.2785 5040.7309 247.7826 -113374.1870 1327.8659 3.1216 0.0000 35031.7446 -53184.3961 306.9264 -88216.1406 -53001.6760 308.4943 -12337.7421 -166.3772 455873.6662 11.0004 8.9193 SMD 2988900 -23.4686 -6.017 -23.7046 0 0 -56.0271 PRESSURE: 2988900 -11220.4 -44.6485 -194.628 -44.6485 -11350.3 -35.6857 -150.306 -39.0252 -13164.2 GPRESSURE: 2988900 1362.16 -30.7181 -123.7 142.972 845.797 73.1399 -44.3349 43.4936 -875.072 PRESSAVG: 2988900 827.663 -51.8046 -80.4664 -51.8046 412.696 75.6011 -35.1653 67.7581 -1203.99 GPRESSAVG: 2988900 827.072 -49.2158 -82.3531 -63.7161 413.214 67.4983 -38.1394 71.1662 -1202.03 ENERGY: 2988900 6297.3312 12321.8995 4962.5457 251.3597 -113529.7810 1460.2908 2.8226 0.0000 35127.7575 -53105.7739 307.7676 -88233.5315 -52924.2887 308.5344 -11911.6496 444.2963 455652.1265 12.1242 12.7518 SMD 2989000 -23.3581 -6.01319 -23.6867 0 0 -57.3385 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2989000 -11065.8 -98.2143 -46.8019 -98.2143 -12152.5 -132.755 0.758955 -131.843 -13662 GPRESSURE: 2989000 962.699 123.883 -49.2335 -134.206 156.45 -17.3281 -3.82452 -163.605 -1327.77 PRESSAVG: 2989000 779.024 -72.0313 30.44 -72.0313 401.631 -46.8423 79.5547 -47.6698 -1147.54 GPRESSAVG: 2989000 773.927 -68.0268 28.0239 -84.356 402.446 -34.0982 88.7118 -43.6342 -1145.95 TIMING: 2989000 CPU: 69538.4, 0.0232232/step Wall: 69538.4, 0.0232232/step, 19.4236 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2989000 6335.3857 12220.9023 5060.0673 256.2307 -113185.0214 1124.1154 3.8101 0.0000 35057.8616 -53126.6482 307.1552 -88184.5098 -52948.1941 308.5121 -12293.4437 -69.5416 455909.7465 11.0390 10.1427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2989000 WRITING COORDINATES TO DCD FILE AT STEP 2989000 WRITING COORDINATES TO RESTART FILE AT STEP 2989000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2989000 FINISHED WRITING RESTART VELOCITIES SMD 2989100 -23.2748 -6.42348 -24.1162 0 0 -27.5714 PRESSURE: 2989100 -11512.1 -99.904 55.4846 -99.904 -12094.4 264.129 102.368 259.427 -13217.9 GPRESSURE: 2989100 850.024 -144.842 -101.251 -405.792 250.461 213.089 146.838 91.5399 -957.537 PRESSAVG: 2989100 774.816 -33.5644 -1.12865 -33.5644 344.199 -18.2909 45.3287 -16.9917 -1142.78 GPRESSAVG: 2989100 765.391 -38.6967 1.35888 -23.3757 344.717 -28.1183 40.9189 -25.4326 -1143.36 ENERGY: 2989100 6251.0104 12294.3438 5023.2858 257.8256 -113424.3485 1215.7605 3.3650 0.0000 35269.3741 -53109.3832 309.0083 -88378.7573 -52929.1611 308.4950 -12274.7933 47.6492 455585.5007 -7.9225 -11.0849 SMD 2989200 -23.3984 -6.26472 -24.5421 0 -0 1.94994 PRESSURE: 2989200 -11622.8 412.787 171.015 412.787 -11599.7 151.585 203.065 144.733 -13375.6 GPRESSURE: 2989200 767.817 230.103 174.173 -13.8795 350.715 -20.6945 88.7878 -1.85194 -1232.39 PRESSAVG: 2989200 756.27 -28.5781 -76.9186 -28.5781 395.528 115.103 -36.3846 107.785 -1126.74 GPRESSAVG: 2989200 767.726 -38.3445 -75.5699 -17.8478 386.57 126.917 -35.5763 103.033 -1131.92 ENERGY: 2989200 6365.6801 12171.3007 5003.9229 278.5711 -113332.1966 1328.0467 1.5977 0.0000 35204.6236 -52978.4539 308.4410 -88183.0775 -52793.4170 309.1394 -12199.3462 -37.9539 455934.7960 8.3520 7.4572 SMD 2989300 -23.3082 -6.90935 -24.6026 0 -0 6.08399 PRESSURE: 2989300 -10669.1 -121.221 -155.618 -121.221 -11535.5 129.226 -122.823 119.739 -12146.7 GPRESSURE: 2989300 1301.74 -69.8001 -179.806 -156.156 507.289 34.4118 -106.46 84.0174 -403.782 PRESSAVG: 2989300 818.32 -5.75119 -100.074 -5.75119 351.038 -12.9834 -66.7842 -19.9857 -1209.4 GPRESSAVG: 2989300 816.76 -9.23392 -99.4526 -4.44633 356.652 -10.9042 -72.2636 -29.1617 -1210.31 ENERGY: 2989300 6291.3746 12163.4195 4976.4517 244.8240 -113637.7115 1560.8200 1.7381 0.0000 35359.1394 -53039.9442 309.7948 -88399.0836 -52861.2800 309.2273 -11450.4668 468.4148 455229.3980 -13.3478 -12.2984 SMD 2989400 -23.1681 -6.24746 -24.3211 0 0 -13.5426 PRESSURE: 2989400 -11038.2 155.372 -259.764 155.372 -11776.1 12.7904 -224.527 -3.59192 -13486.7 GPRESSURE: 2989400 984.259 60.5483 -85.9969 41.2702 257.078 -78.333 -128.248 -3.4366 -1178.04 PRESSAVG: 2989400 633.298 46.795 -230.679 46.795 372.157 34.6232 -199.287 23.8466 -963.27 GPRESSAVG: 2989400 636.286 51.5876 -220.818 44.37 377.816 32.4508 -191.748 31.5159 -964.651 ENERGY: 2989400 6414.9609 12158.1909 4967.8264 235.4384 -113237.0129 1149.2961 2.3067 0.0000 35163.7414 -53145.2520 308.0828 -88308.9934 -52965.9633 309.1134 -12100.3283 21.0984 456691.6304 14.0616 16.4837 SMD 2989500 -22.8192 -6.58016 -23.4923 0 0 -71.1927 PRESSURE: 2989500 -11955.8 147.25 -147.816 147.25 -12130.6 196.357 -98.2648 175.864 -13853.1 GPRESSURE: 2989500 386.384 97.01 -192.303 50.9074 -2.93646 121.478 27.3442 187.736 -1550.45 PRESSAVG: 2989500 713.788 20.6374 -160.23 20.6374 345.768 33.5146 -118.498 13.9043 -1129.1 GPRESSAVG: 2989500 714.954 28.1315 -170.188 19.032 347.965 25.5064 -113.057 22.907 -1116.94 ENERGY: 2989500 6467.6680 12298.1943 5017.8508 254.2036 -113543.7182 1296.8464 4.0678 0.0000 35049.3245 -53155.5628 307.0804 -88204.8873 -52966.6451 309.3283 -12646.4997 -388.9993 457315.2844 -23.1808 -18.0078 SMD 2989600 -22.7884 -6.66863 -23.3718 0 0 -79.637 PRESSURE: 2989600 -10996.8 -282.726 -463.216 -282.726 -11496.4 -98.5546 -421.964 -121.645 -12590 GPRESSURE: 2989600 1346.67 -75.3452 -253.908 -170.145 685.562 25.5447 -34.7064 -10.0562 -340.403 PRESSAVG: 2989600 684.395 0.715383 -112.766 0.715383 264.053 -40.5965 -65.1696 -60.7776 -1066.43 GPRESSAVG: 2989600 680.13 0.0573824 -108.181 1.18393 261.63 -39.6628 -74.6177 -54.9028 -1067.16 ENERGY: 2989600 6296.0920 12224.4915 5033.2867 234.4574 -113579.4630 1430.6200 3.0172 0.0000 35372.5319 -52984.9662 309.9121 -88357.4981 -52799.8562 309.5858 -11694.3671 563.9414 456212.0131 -39.3276 -41.8016 SMD 2989700 -23.1408 -6.36766 -23.8478 0 0 -46.6356 PRESSURE: 2989700 -11347.3 -450.886 -503.084 -450.886 -12079.1 -122.113 -470.236 -132.867 -13616.6 GPRESSURE: 2989700 928.734 -137.266 -161.415 -247.206 404.246 -12 -145.044 -95.5343 -1258.71 PRESSAVG: 2989700 796.007 -112.33 -95.9328 -112.33 345.583 31.9379 -59.3075 16.8424 -1128.86 GPRESSAVG: 2989700 800.396 -113.946 -94.6392 -108.56 335.267 35.213 -47.4172 11.9925 -1133.88 ENERGY: 2989700 6372.0629 12192.6002 5066.1757 244.6524 -113458.0608 1317.8238 1.6002 0.0000 35293.7276 -52969.4180 309.2217 -88263.1456 -52791.6999 309.8163 -12347.6748 24.7583 455634.7035 4.2440 0.5940 SMD 2989800 -23.5544 -6.37319 -23.9499 0 0 -39.6118 PRESSURE: 2989800 -11457.2 -13.6452 9.30339 -13.6452 -11849.2 43.4701 23.5508 36.5742 -13250.6 GPRESSURE: 2989800 1126.54 95.3441 -288.677 -52.1801 507.707 175.968 -192.104 -1.6578 -936.602 PRESSAVG: 2989800 797.495 -101.554 -83.0751 -101.554 349.437 -99.6594 -58.8534 -104.454 -1259.49 GPRESSAVG: 2989800 799.446 -89.608 -78.0893 -117.063 352.35 -101.436 -75.959 -98.6025 -1259.4 ENERGY: 2989800 6326.0826 12233.8867 5037.2567 236.0412 -113307.6682 1178.0808 1.4008 0.0000 35221.3452 -53073.5742 308.5875 -88294.9194 -52881.6985 308.6755 -12185.6628 232.5492 456186.5299 -37.5198 -35.8684 SMD 2989900 -23.6433 -6.3844 -24.0062 0 0 -35.7705 PRESSURE: 2989900 -11237.4 249.224 64.3707 249.224 -11771.1 -321.943 80.5782 -336.155 -14201.1 GPRESSURE: 2989900 469.606 207.012 -226.008 62.4605 3.80595 -211.82 45.8197 -286.604 -2132.54 PRESSAVG: 2989900 834.691 -127.18 -114.436 -127.18 333.516 -20.7878 -102.18 -30.0452 -1130.89 GPRESSAVG: 2989900 823.258 -136.848 -122.593 -121.202 336.392 -17.7872 -89.6207 -38.042 -1135.57 ENERGY: 2989900 6366.5479 12261.2023 5043.2695 230.8474 -113025.1166 1016.5477 1.9446 0.0000 34988.7548 -53116.0023 306.5497 -88104.7571 -52932.4905 308.3338 -12403.2138 -553.0427 457964.8598 12.4374 8.0280 SMDTITLE: TS CURRENT_POSITION FORCE SMD 2990000 -23.5296 -6.23324 -23.6856 0 0 -58.1141 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2990000 -10949.6 27.9327 149.477 27.9327 -11930.4 134.902 151.216 124.092 -13273.3 GPRESSURE: 2990000 772.073 -9.31867 59.9204 -107.595 64.5065 174.222 -8.33226 142.834 -1182.74 PRESSAVG: 2990000 837.011 -114.008 -8.03151 -114.008 386.841 10.8227 -1.70023 -4.66719 -1237.54 GPRESSAVG: 2990000 847.438 -118.66 -12.0062 -98.8975 389.928 11.1113 -2.2579 6.09693 -1235.9 TIMING: 2990000 CPU: 69561.7, 0.0233202/step Wall: 69561.7, 0.0233202/step, 19.4983 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990000 6388.2851 12319.2406 5019.0929 237.6637 -113436.6174 1255.3457 0.6837 0.0000 35096.9968 -53119.3089 307.4981 -88216.3058 -52938.0031 308.7362 -12051.0960 -115.3880 455827.6865 -4.5620 0.4893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2990000 WRITING COORDINATES TO DCD FILE AT STEP 2990000 WRITING COORDINATES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART VELOCITIES SMD 2990100 -23.5394 -6.35545 -23.7406 0 0 -54.3574 PRESSURE: 2990100 -11099.6 27.2874 306.319 27.2874 -11927.7 492.189 315.184 489.385 -13173.8 GPRESSURE: 2990100 928.691 86.317 249.887 25.4748 161.09 286.371 150.933 172.208 -1009.02 PRESSAVG: 2990100 786.359 -91.7351 -35.1602 -91.7351 272.169 102.567 -25.3677 95.0698 -1079.18 GPRESSAVG: 2990100 789.665 -89.5556 -22.3651 -96.2793 277.66 101.523 -43.0916 81.1032 -1081.33 ENERGY: 2990100 6411.3200 12099.2096 5027.1899 257.8519 -113028.0445 1181.3655 0.8729 0.0000 34951.4005 -53098.8342 306.2224 -88050.2348 -52920.0020 308.1651 -12067.0458 26.9202 456049.2609 -6.8834 -4.6677 SMD 2990200 -23.4284 -6.30481 -24.3133 0 0 -14.6373 PRESSURE: 2990200 -11484.6 -132.567 268.412 -132.567 -11884.1 292.004 266.709 291.877 -13494.8 GPRESSURE: 2990200 569.97 -127.467 245.239 -188.313 224.171 373.531 -2.38698 228.968 -1501.98 PRESSAVG: 2990200 736.712 -121.662 18.3429 -121.662 487.544 165.531 21.2262 163.816 -1147.06 GPRESSAVG: 2990200 732.227 -125.368 19.4514 -124.108 484.663 168.451 36.4117 169.417 -1140.84 ENERGY: 2990200 6335.9529 12263.8663 5009.0463 253.8478 -113199.5106 1072.4448 1.0448 0.0000 35169.5120 -53093.7958 308.1334 -88263.3077 -52905.2740 308.0663 -12287.8401 -235.9447 456765.9245 25.7314 25.3496 SMD 2990300 -23.6189 -6.77499 -24.5981 0 -0 5.07857 PRESSURE: 2990300 -11871 -177.792 242.968 -177.792 -11491.7 15.9201 238.115 27.5254 -12964.9 GPRESSURE: 2990300 367.292 -261.425 257.106 -108.159 836.835 121.005 201.899 -42.1755 -947.845 PRESSAVG: 2990300 605.397 -176.512 -48.5958 -176.512 564.975 193.984 -55.1708 199.516 -1223.34 GPRESSAVG: 2990300 607.589 -174.209 -64.7475 -171.036 563.997 191.578 -49.3115 200.3 -1224.6 ENERGY: 2990300 6368.2113 12234.4300 5016.0180 247.1975 -113156.0009 1123.0852 0.9087 0.0000 35131.8718 -53034.2783 307.8036 -88166.1501 -52850.5474 308.0778 -12109.2355 85.4271 457199.1065 -17.6555 -17.6705 SMD 2990400 -23.8338 -6.66248 -24.7936 0 -0 18.5907 PRESSURE: 2990400 -11173.3 -58.7354 -268.928 -58.7354 -11364.1 -397.767 -272.021 -378.676 -13590.5 GPRESSURE: 2990400 789.588 31.8126 -212.631 -56.8714 608.148 -260.177 -346.911 -274.542 -1482.78 PRESSAVG: 2990400 671.902 -204.814 -7.6945 -204.814 526.24 25.0344 -7.03363 38.0719 -1239.38 GPRESSAVG: 2990400 667.231 -205.795 -5.66111 -213.495 530.077 25.0089 -15.4435 38.1911 -1235.62 ENERGY: 2990400 6315.1686 12282.4727 4991.1336 232.3806 -113296.3792 1199.1466 1.4630 0.0000 35275.5269 -52999.0872 309.0622 -88274.6141 -52810.5397 308.7500 -12042.5968 -28.3490 456649.1049 -13.7445 -12.7705 SMD 2990500 -23.8789 -6.36549 -24.3781 0 0 -10.3451 PRESSURE: 2990500 -11655.2 12.5545 -131.02 12.5545 -11541.7 -39.2194 -141.553 -31.9914 -13610.1 GPRESSURE: 2990500 588.32 -178.284 -9.23073 -40.3456 443.337 87.3757 25.0462 117.494 -1405.74 PRESSAVG: 2990500 750.583 -143.72 -30.618 -143.72 556.801 30.0805 -37.7542 45.1804 -1161.57 GPRESSAVG: 2990500 744.506 -145.901 -25.1766 -139.843 548.533 35.3456 -32.7992 38.4793 -1161.55 ENERGY: 2990500 6386.1768 12314.9237 4944.6819 253.9975 -113442.1048 1237.3291 2.2843 0.0000 35324.5354 -52978.1761 309.4916 -88302.7114 -52788.6064 309.2378 -12268.9880 -124.6957 455731.0144 48.6041 43.8305 SMD 2990600 -23.3903 -6.05779 -24.0269 0 0 -34.8185 PRESSURE: 2990600 -11510.2 92.8098 -126.896 92.8098 -11573.2 -131.149 -137.015 -132.099 -13554.7 GPRESSURE: 2990600 679.106 78.2007 -158.658 -102.362 642.302 -156.057 -46.2521 -110.876 -1063.66 PRESSAVG: 2990600 634.914 -24.1044 -65.2729 -24.1044 533.761 26.0483 -74.0578 26.2728 -1187.45 GPRESSAVG: 2990600 648.061 -21.7343 -71.0103 -25.9789 532.072 22.3852 -71.4395 25.2149 -1185.63 ENERGY: 2990600 6411.9650 12275.3615 5054.0419 253.7245 -113622.7451 1409.5718 1.3028 0.0000 35230.9535 -52985.8242 308.6717 -88216.7777 -52806.4144 310.1800 -12212.6917 85.9146 455549.9814 -6.2572 -1.8334 SMD 2990700 -23.5942 -6.20716 -23.9439 0 0 -40.6534 PRESSURE: 2990700 -11720.8 -272.336 45.9405 -272.336 -11826.9 161.51 47.1492 154.956 -13637.4 GPRESSURE: 2990700 546.622 -130.02 137.825 -64.5419 536.986 233.209 182.715 122.554 -1350.59 PRESSAVG: 2990700 740.707 -54.2228 -114.954 -54.2228 403.685 52.0904 -116.34 47.6901 -1133.24 GPRESSAVG: 2990700 739.545 -49.4176 -114.776 -54.2248 413.674 48.5111 -115.44 48.8926 -1143.79 ENERGY: 2990700 6473.2178 12360.4320 5084.0124 262.5026 -113336.4649 1133.7788 2.3165 0.0000 35083.6077 -52936.5970 307.3808 -88020.2048 -52752.9718 309.9609 -12395.0018 -88.9955 455283.0686 3.7161 3.1443 SMD 2990800 -23.1801 -6.46345 -24.0921 0 0 -30.4278 PRESSURE: 2990800 -11377.6 -286.358 -437.872 -286.358 -12303.9 59.3369 -448.177 61.106 -12933 GPRESSURE: 2990800 748.93 -73.4819 -79.9917 -78.1548 296.642 357.3 -211.636 206.695 -773.807 PRESSAVG: 2990800 687.682 -59.388 -47.6956 -59.388 469.31 38.9412 -50.6508 36.151 -1222.18 GPRESSAVG: 2990800 685.412 -60.2326 -36.7473 -64.5426 456.653 48.9952 -52.2663 33.9852 -1214.5 ENERGY: 2990800 6410.0351 12197.7299 4985.4345 254.3332 -113203.6316 1111.1483 1.9797 0.0000 35342.4947 -52900.4762 309.6490 -88242.9709 -52712.2614 309.5472 -12204.8195 90.5883 456401.4892 -21.7285 -24.1436 SMD 2990900 -23.3542 -6.55986 -24.0486 0 0 -33.519 PRESSURE: 2990900 -11412.5 -247.487 -273.66 -247.487 -11191.7 -97.173 -277.703 -99.0419 -12968.1 GPRESSURE: 2990900 872.23 -113.349 -191.598 -142.343 974.617 -31.6697 -165.251 -130.836 -721.466 PRESSAVG: 2990900 712.366 -153.045 -155.537 -153.045 357.63 -16.0929 -162.739 -16.9795 -1002.08 GPRESSAVG: 2990900 710.023 -160.027 -167.436 -147.421 353.616 -25.9218 -164.364 -2.92894 -1002.75 ENERGY: 2990900 6364.2035 12231.5840 5052.4535 258.3662 -113223.8600 1129.8025 0.9848 0.0000 35319.6013 -52866.8642 309.4484 -88186.4655 -52684.9135 309.3272 -11857.4369 375.1269 455706.2384 22.6379 20.2963 SMD 2991000 -23.2663 -6.37916 -23.9464 0 0 -40.6855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2991000 -11549.1 -554.463 -330.584 -554.463 -11878.6 -190.836 -331.83 -189.475 -13596.1 GPRESSURE: 2991000 488.413 -333.937 -234.406 -426.006 346.97 -27.9875 -277.703 -248.659 -1452.25 PRESSAVG: 2991000 658.061 -182.463 -97.631 -182.463 367.564 -28.3134 -100.581 -29.4941 -1074.89 GPRESSAVG: 2991000 660.944 -182.631 -93.7993 -188.574 375.203 -22.0565 -107.366 -38.0171 -1079.9 TIMING: 2991000 CPU: 69585, 0.0232532/step Wall: 69585, 0.0232532/step, 19.4358 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2991000 6499.8512 12311.5294 4984.3718 236.8844 -113093.2745 1047.4247 1.1161 0.0000 35108.8300 -52903.2668 307.6017 -88012.0968 -52724.6662 309.6271 -12341.2447 -205.6216 455483.7819 -16.4205 -14.5838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2991000 WRITING COORDINATES TO DCD FILE AT STEP 2991000 WRITING COORDINATES TO RESTART FILE AT STEP 2991000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2991000 FINISHED WRITING RESTART VELOCITIES SMD 2991100 -23.3214 -6.27187 -23.9134 0 0 -43.0475 PRESSURE: 2991100 -11257.7 -813.588 -182.68 -813.588 -12071.2 -118.871 -182.578 -121.767 -13358 GPRESSURE: 2991100 782.427 -536.151 -147.825 -326.253 177.808 34.354 37.3024 -186.488 -1281.91 PRESSAVG: 2991100 746.906 -262.79 42.2435 -262.79 378.978 25.6641 40.5243 25.3142 -1153.66 GPRESSAVG: 2991100 739.393 -243.107 38.0529 -253.938 383.187 22.487 50.5694 27.0789 -1148.96 ENERGY: 2991100 6315.5407 12330.9595 5058.9415 250.1556 -113083.6664 993.7083 1.8989 0.0000 35238.1348 -52894.3272 308.7346 -88132.4620 -52704.5905 309.5355 -12228.9730 -107.2259 455927.9808 -9.2568 -8.7925 SMD 2991200 -23.3125 -6.65521 -24.3692 0 0 -11.4517 PRESSURE: 2991200 -11265.3 -316.612 219.043 -316.612 -11949.2 29.955 211.346 32.333 -13212.3 GPRESSURE: 2991200 1032.51 -7.65513 90.607 -176.255 305.216 -28.279 68.9835 59.7266 -1269.27 PRESSAVG: 2991200 666.339 -208.57 -94.8126 -208.57 319.225 67.9752 -98.4583 65.2482 -1020.21 GPRESSAVG: 2991200 678.307 -207.263 -88.957 -216.955 316.725 64.3779 -101.214 60.3947 -1026.97 ENERGY: 2991200 6332.1097 12305.2543 4976.9611 246.7842 -113099.8405 1063.7215 1.9000 0.0000 35299.6765 -52873.4331 309.2738 -88173.1096 -52686.9006 309.3046 -12142.2495 22.8166 455166.7231 -11.5484 -10.6466 SMD 2991300 -23.2426 -6.58434 -24.3587 0 0 -12.2513 PRESSURE: 2991300 -11659.1 313.204 -7.05226 313.204 -11617.5 -3.31949 0.0174464 -3.81058 -13583.5 GPRESSURE: 2991300 778.029 172.739 37.8934 209.322 536.525 357.001 -44.0616 110.313 -1480.89 PRESSAVG: 2991300 619.49 -118.405 71.9681 -118.405 340.259 6.96104 71.2894 6.3423 -1119.75 GPRESSAVG: 2991300 611.407 -130.476 63.3831 -110.39 338.523 13.4573 63.5161 8.11202 -1113.2 ENERGY: 2991300 6458.4324 12276.2384 4984.6399 246.4739 -113133.1170 1174.0470 0.3688 0.0000 35168.8516 -52824.0649 308.1276 -87992.9165 -52642.0207 310.0536 -12286.7001 -55.4443 455881.4532 -53.3342 -54.4215 SMD 2991400 -22.7964 -6.23162 -24.0978 0 0 -30.4455 PRESSURE: 2991400 -11502.3 -396.604 99.7526 -396.604 -11810.9 -244.933 108.454 -253.093 -13556.6 GPRESSURE: 2991400 677.408 -255.208 159.858 -181.593 225.024 -2.93123 45.8264 -20.7543 -1716.89 PRESSAVG: 2991400 743.617 -168.767 15.747 -168.767 438.73 10.7005 21.9699 7.58177 -1136.03 GPRESSAVG: 2991400 747.615 -171.859 18.9155 -161.275 432.231 11.1638 24.6086 12.423 -1137.06 ENERGY: 2991400 6397.7048 12232.4557 4985.1803 263.3036 -113189.2838 1236.6903 1.0342 0.0000 35223.5503 -52849.3646 308.6068 -88072.9149 -52663.2644 309.4543 -12289.9589 -271.4856 456132.2033 15.4380 14.2627 SMD 2991500 -23.0594 -6.46074 -23.7428 0 0 -55.1825 PRESSURE: 2991500 -11795.3 -98.2013 -26.4996 -98.2013 -11928.7 61.501 -13.6797 55.8247 -13507.9 GPRESSURE: 2991500 493.355 -234.901 30.6358 -187.479 -1.83858 130.162 64.841 110.81 -1481.05 PRESSAVG: 2991500 797.589 -120.198 -26.3047 -120.198 453.448 79.3591 -13.6742 71.5031 -1148.25 GPRESSAVG: 2991500 792.616 -111.613 -19.4515 -122.583 462.746 72.3928 -20.7486 70.7638 -1148.69 ENERGY: 2991500 6368.7674 12205.0250 4959.2839 234.5438 -113281.7141 1243.5883 1.5521 0.0000 35408.4565 -52860.4970 310.2269 -88268.9535 -52676.0986 310.1882 -12410.6554 -329.8457 457484.6905 34.2629 35.5561 SMD 2991600 -23.6379 -6.10271 -23.5935 0 0 -65.6264 PRESSURE: 2991600 -11594.7 -49.5319 11.2604 -49.5319 -12030 212.785 23.0922 204.296 -12871.3 GPRESSURE: 2991600 642.395 -50.7205 73.7041 -197.073 94.4397 117.505 169.225 55.3422 -1018.93 PRESSAVG: 2991600 639.062 -55.1276 2.72197 -55.1276 469.005 -72.8372 13.4628 -80.8701 -1146.01 GPRESSAVG: 2991600 642.387 -73.6812 -8.65404 -59.313 471.34 -78.6941 16.0602 -83.3436 -1143.33 ENERGY: 2991600 6437.9914 12326.8723 4956.6887 227.3725 -113155.5738 1128.1104 1.8521 0.0000 35185.2258 -52891.4605 308.2711 -88076.6864 -52704.0244 309.4770 -12165.3600 -94.0329 456593.5801 -12.6478 -9.8681 SMD 2991700 -23.3657 -5.92506 -23.8996 0 0 -44.4277 PRESSURE: 2991700 -11279.3 -3.46285 219.027 -3.46285 -12246.4 -309.875 240.035 -314.785 -12514 GPRESSURE: 2991700 956.016 -110.361 148.835 -53.5021 266.826 -245.424 54.6172 -95.4554 -686.063 PRESSAVG: 2991700 681.501 -113.192 -28.11 -113.192 264.541 -22.5353 -11.3292 -29.7089 -924.925 GPRESSAVG: 2991700 678.355 -110.695 -20.8904 -123.235 261.689 -18.3035 -5.83286 -31.9869 -926.037 ENERGY: 2991700 6423.5064 12184.6994 4979.1426 236.4226 -113119.8594 1184.1626 1.2764 0.0000 35320.7258 -52789.9235 309.4582 -88110.6493 -52611.6227 308.8688 -12013.2461 178.9265 456093.7748 7.0392 4.6688 SMD 2991800 -23.4813 -5.99778 -23.6372 0 0 -62.7227 PRESSURE: 2991800 -11575.5 166.151 421.732 166.151 -12692.1 -309.363 439.621 -306.546 -13321.3 GPRESSURE: 2991800 561.074 51.0908 152.061 149.171 -172.597 -249.267 106.719 -158.073 -1353.8 PRESSAVG: 2991800 700.693 -82.0907 -31.2763 -82.0907 281.598 -27.4889 -9.97161 -30.583 -1042.29 GPRESSAVG: 2991800 700.416 -85.5935 -36.4655 -74.915 288.319 -26.0839 -10.6766 -34.4797 -1038.46 ENERGY: 2991800 6409.3020 12181.8235 4983.4044 261.3617 -113312.3999 1231.2774 1.5435 0.0000 35540.2789 -52703.4085 311.3818 -88243.6874 -52521.5362 310.1667 -12529.6288 -321.7755 456190.2759 -20.0012 -16.5749 SMD 2991900 -23.4855 -5.92099 -24.0395 0 0 -34.8472 PRESSURE: 2991900 -10943.9 -4.26546 254.371 -4.26546 -11570.5 96.0078 265.737 104.589 -12392.4 GPRESSURE: 2991900 874.722 -60.8965 -128.325 -249.654 691.871 -90.8039 -115.895 -15.8838 -616.182 PRESSAVG: 2991900 777.918 -141.887 28.0251 -141.887 309.597 -84.5413 41.1399 -77.1714 -1098.83 GPRESSAVG: 2991900 777.903 -133.097 38.6293 -139.412 299.326 -82.2535 26.8839 -82.4225 -1100.28 ENERGY: 2991900 6292.7228 12375.9450 4979.6118 251.1688 -112976.1668 1098.4419 1.2410 0.0000 35278.8110 -52698.2245 309.0910 -87977.0355 -52518.0252 310.3060 -11635.5919 316.8038 457402.4524 -3.7732 -7.6830 SMD 2992000 -23.1276 -6.18394 -23.7355 0 0 -56.0345 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2992000 -11671.9 48.7024 192.154 48.7024 -11986.4 65.6618 196.449 61.6274 -13079.8 GPRESSURE: 2992000 626.146 -19.2616 -118.547 132.665 590.959 176.267 -4.56246 232.86 -987.514 PRESSAVG: 2992000 748.78 -58.9303 76.2758 -58.9303 360.199 22.2496 83.8245 22.5515 -1153.44 GPRESSAVG: 2992000 760.177 -61.5328 69.4962 -58.7339 355.211 20.5011 94.2339 28.1684 -1155.47 TIMING: 2992000 CPU: 69608.2, 0.0232021/step Wall: 69608.2, 0.0232021/step, 19.3867 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2992000 6399.7338 12251.6123 5016.6875 263.0499 -113212.1651 1157.2529 1.4276 0.0000 35286.9219 -52835.4791 309.1621 -88122.4011 -52648.7105 309.3079 -12246.0434 76.5301 456020.7999 -14.8220 -13.3604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2992000 WRITING COORDINATES TO DCD FILE AT STEP 2992000 WRITING COORDINATES TO RESTART FILE AT STEP 2992000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2992000 FINISHED WRITING RESTART VELOCITIES SMD 2992100 -22.8402 -6.20492 -24.0994 0 0 -30.8185 PRESSURE: 2992100 -11421.5 -163.284 361.918 -163.284 -12154.7 55.1019 365.722 41.3779 -12969.8 GPRESSURE: 2992100 827.129 -210.978 199.7 -163.348 280.489 34.0109 -27.0492 -5.78833 -791.266 PRESSAVG: 2992100 728.557 -37.8104 97.7216 -37.8104 293.068 -0.112467 101.661 -10.372 -1182.77 GPRESSAVG: 2992100 730.138 -35.1657 95.8788 -33.5264 303.602 8.99435 105.927 -3.27655 -1190.88 ENERGY: 2992100 6394.3389 12341.2627 5073.3846 247.4431 -113430.9809 1327.8481 1.0328 0.0000 35157.1870 -52888.4838 308.0254 -88045.6708 -52702.0143 309.4161 -12182.0022 105.4506 456678.9874 -53.7139 -52.3816 SMD 2992200 -22.824 -6.36745 -23.9351 0 0 -42.3056 PRESSURE: 2992200 -11542.3 -57.282 -38.4776 -57.282 -12599.7 -141.176 -31.4657 -154.141 -14052.7 GPRESSURE: 2992200 721.716 -194.958 3.66087 -155.674 -183.503 -38.9389 19.1598 -168.078 -1651.15 PRESSAVG: 2992200 718.71 -95.7194 4.18498 -95.7194 380.822 -2.49104 11.8099 -17.5964 -989.3 GPRESSAVG: 2992200 711.102 -99.5966 8.1831 -100.761 373.548 -9.1306 7.38463 -25.0679 -981.52 ENERGY: 2992200 6517.1329 12251.9792 5016.5235 263.4024 -113450.9822 1206.6523 1.5948 0.0000 35249.4236 -52944.2736 308.8335 -88193.6972 -52760.4352 309.7542 -12731.5441 -370.9782 455468.8019 36.7440 34.3770 LDB: ============= START OF LOAD BALANCING ============== 69657.2 LDB: ============== END OF LOAD BALANCING =============== 69657.2 SMD 2992300 -23.0416 -5.96197 -23.7981 0 0 -51.8948 PRESSURE: 2992300 -11264.7 -100.83 -282.919 -100.83 -11601.8 301.863 -256.608 285.488 -13339.4 GPRESSURE: 2992300 997.407 -169.075 -21.0678 -199.704 792.595 233.359 -237.284 208.242 -1228.23 PRESSAVG: 2992300 811.955 -112.401 5.63299 -112.401 368.131 45.1735 24.5985 32.3919 -1132.33 GPRESSAVG: 2992300 808.937 -114.931 8.98383 -111.764 373.286 37.1804 32.258 33.1309 -1138.55 ENERGY: 2992300 6259.3132 12216.3360 5018.1624 241.1545 -113280.5959 1360.6794 1.5788 0.0000 35184.3872 -52998.9844 308.2637 -88183.3716 -52809.3017 309.3966 -12068.6356 187.2569 455315.0168 15.9183 14.5580 LDB: ============= START OF LOAD BALANCING ============== 69659.6 LDB: TIME 69659.6 LOAD: AVG 1.53799 MAX 1.58719 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25552 LDB: TIME 69659.6 LOAD: AVG 1.53799 MAX 1.58719 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25552 LDB: ============== END OF LOAD BALANCING =============== 69659.6 SMD 2992400 -23.7275 -6.05218 -24.1047 0 0 -30.6597 PRESSURE: 2992400 -11104.8 197.018 15.5007 197.018 -11724 128.573 41.7063 116.427 -12689 GPRESSURE: 2992400 1150.11 125.973 22.946 50.5623 690.779 -22.7813 -51.015 -126.586 -720.267 PRESSAVG: 2992400 803.124 3.88278 -32.4025 3.88278 302.335 29.8478 -1.91866 13.1454 -1152.71 GPRESSAVG: 2992400 809.948 2.54946 -40.7867 -10.6024 295.709 25.8163 -2.22509 23.8315 -1149.15 ENERGY: 2992400 6242.4123 12269.9556 4989.0635 257.5477 -113092.9607 1140.5328 1.3443 0.0000 35203.1609 -52988.9436 308.4282 -88192.1045 -52803.8565 308.7747 -11839.2522 373.5398 455181.1974 -15.7501 -14.4974 SMD 2992500 -23.7469 -6.15049 -24.1834 0 0 -25.2594 PRESSURE: 2992500 -11763.3 -37.2546 104.529 -37.2546 -12213.7 -50.0547 141.08 -59.7068 -13768.7 GPRESSURE: 2992500 609.736 110.131 25.2301 -1.36644 69.8853 -108.921 111.348 -137.074 -1819.87 PRESSAVG: 2992500 951.585 -64.0366 85.9992 -64.0366 309.774 53.8034 118.384 41.7171 -1214.55 GPRESSAVG: 2992500 948.99 -60.4349 79.9032 -40.0019 309.155 64.1037 112.593 42.2362 -1213.15 ENERGY: 2992500 6465.9014 12228.7499 5020.5578 246.2087 -113156.2805 1116.8238 1.9770 0.0000 35070.3612 -53005.7009 307.2647 -88076.0620 -52825.4673 308.6745 -12581.9187 -380.0817 456089.2770 15.6026 14.9966 SMD 2992600 -23.698 -6.48696 -24.6293 0 -0 5.65018 PRESSURE: 2992600 -11562.5 67.8898 422.041 67.8898 -11556.5 -306.152 454.888 -315.2 -13226.1 GPRESSURE: 2992600 829.047 58.3022 302.579 120.94 447.24 -116.878 261.489 -218.792 -1202.47 PRESSAVG: 2992600 839.78 -49.1946 108.233 -49.1946 348.439 -60.6001 145.29 -68.3051 -1196.51 GPRESSAVG: 2992600 831.281 -45.0478 117.568 -60.7399 342.326 -56.9757 142.491 -77.4458 -1195.2 ENERGY: 2992600 6309.0827 12257.1309 4961.8258 256.3715 -113352.9646 1297.2740 1.6776 0.0000 35211.0904 -53058.5116 308.4977 -88269.6021 -52873.3716 309.0898 -12115.0302 24.6050 454965.8127 -2.7632 -7.1977 SMD 2992700 -24.021 -6.39937 -24.9107 0 -0 25.1306 PRESSURE: 2992700 -11747 67.6082 351.369 67.6082 -11626.2 -250.003 384.038 -262.892 -12834.3 GPRESSURE: 2992700 955.648 231.955 316.602 261.66 587.693 77.0248 164.416 38.6699 -849.48 PRESSAVG: 2992700 843.91 -40.3851 77.2553 -40.3851 222.709 3.00678 110.036 -7.0412 -1127.45 GPRESSAVG: 2992700 855.681 -48.4901 75.8658 -33.8655 230.664 3.16686 103.708 -7.21695 -1128.24 ENERGY: 2992700 6428.0596 12348.4642 5000.5472 246.1106 -113486.7522 1303.6977 2.5956 0.0000 35103.8250 -53053.4523 307.5579 -88157.2773 -52868.3054 309.0032 -12069.1558 231.2871 454398.7202 -20.2761 -13.9655 SMD 2992800 -24.0229 -5.93633 -24.3733 0 0 -12.2744 PRESSURE: 2992800 -11754.5 -46.6998 73.2112 -46.6998 -12504 -235.046 104.075 -245.449 -13322.7 GPRESSURE: 2992800 241.967 -40.1708 31.8428 54.7964 -363.218 -162.355 252.511 28.7541 -1706.97 PRESSAVG: 2992800 853.983 3.84078 98.3891 3.84078 155.494 60.5014 133.498 47.0021 -1000.27 GPRESSAVG: 2992800 839.878 13.2406 106.304 -4.18597 162.37 52.5354 134.795 47.6445 -1000.37 ENERGY: 2992800 6308.2953 12164.8730 4898.4699 255.7444 -113063.2942 951.7494 1.8796 0.0000 35320.5713 -53161.7112 309.4569 -88482.2825 -52973.1223 308.7343 -12527.0740 -609.4079 455292.2795 3.0698 0.6264 SMD 2992900 -23.9171 -5.86038 -23.3744 0 0 -81.7498 PRESSURE: 2992900 -11171.8 191.106 -36.4425 191.106 -11694.7 68.3979 -3.05024 45.5463 -12854.7 GPRESSURE: 2992900 1015.55 159.198 -162.473 326.415 397.196 -4.06509 57.8783 81.4401 -760.899 PRESSAVG: 2992900 839.75 24.3947 58.5618 24.3947 241.01 128.23 90.7779 114.071 -1082.94 GPRESSAVG: 2992900 849.265 25.4269 56.2556 21.8928 240.279 125.023 98.5822 114.375 -1084.6 ENERGY: 2992900 6296.1452 12334.1216 4951.3967 228.5092 -113262.5131 1162.5226 3.4930 0.0000 35090.3951 -53195.9298 307.4402 -88286.3249 -53004.4117 308.8736 -11907.0776 217.2809 455058.1796 -0.7262 1.6492 SMD 2993000 -23.7179 -5.8169 -23.3374 0 0 -84.3892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2993000 -11269.1 -237.078 -372.27 -237.078 -12968.7 159.002 -341.998 135.411 -13189.4 GPRESSURE: 2993000 932.35 -108.627 -213.43 -253.584 -282.329 228.914 -222.124 229.548 -1305.66 PRESSAVG: 2993000 900.259 -65.1406 34.6484 -65.1406 186.158 73.228 67.2579 49.5596 -1199.79 GPRESSAVG: 2993000 906.113 -72.0346 32.5524 -54.412 183.48 78.6557 66.7152 44.4481 -1191.75 TIMING: 2993000 CPU: 69631.5, 0.0232929/step Wall: 69631.5, 0.0232929/step, 19.4561 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2993000 6377.3990 12150.6358 4966.6361 256.5189 -113510.6469 1260.8521 3.8648 0.0000 35248.3982 -53246.3419 308.8245 -88494.7402 -53062.4533 308.3242 -12475.7670 -218.5463 454558.3450 -37.7915 -34.0530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2993000 WRITING COORDINATES TO DCD FILE AT STEP 2993000 WRITING COORDINATES TO RESTART FILE AT STEP 2993000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2993000 FINISHED WRITING RESTART VELOCITIES SMD 2993100 -23.7532 -6.2214 -23.5805 0 0 -67.5715 PRESSURE: 2993100 -11123.8 -38.2015 61.6521 -38.2015 -11636 417.316 98.4904 393.124 -13229.4 GPRESSURE: 2993100 1031.85 -4.97579 188.351 -33.3375 778.246 248.912 269.982 196.541 -1377.51 PRESSAVG: 2993100 1017.05 -57.0449 58.7234 -57.0449 286.261 167.512 91.6772 143.227 -1176.29 GPRESSAVG: 2993100 1001.19 -54.5393 51.3621 -62.2658 288.385 171.865 84.0442 139.868 -1179.55 ENERGY: 2993100 6388.8782 12243.0812 4965.4512 238.6246 -113363.2337 1243.4542 2.9401 0.0000 34979.0735 -53301.7307 306.4649 -88280.8042 -53124.7610 308.3863 -11996.4055 144.1942 455008.8256 42.3404 36.6740 SMD 2993200 -23.6506 -6.18397 -24.1337 0 0 -29.205 PRESSURE: 2993200 -11454.5 -212.26 -850.856 -212.26 -12203.2 554.364 -820.993 539.189 -13721.9 GPRESSURE: 2993200 742.622 -233.07 -625.731 -231.863 398.546 430.112 -450.244 308.696 -1467.44 PRESSAVG: 2993200 907.941 -2.46723 -58.5667 -2.46723 496.166 139.13 -30.4826 116.127 -1292.84 GPRESSAVG: 2993200 920.351 -4.66178 -51.043 -5.11431 491.022 137.115 -23.701 120.2 -1295.22 ENERGY: 2993200 6333.2993 12249.3349 4895.7008 245.8792 -113257.3967 1104.7465 2.7093 0.0000 35174.7689 -53250.9578 308.1794 -88425.7267 -53065.0396 308.1938 -12459.8796 -108.7590 456042.4764 37.0880 38.7182 SMD 2993300 -23.6407 -6.28463 -24.2903 0 0 -18.3894 PRESSURE: 2993300 -10717.2 -132.291 -75.4802 -132.291 -11973.1 504.834 -40.175 490.191 -12806.4 GPRESSURE: 2993300 1089.6 -125.955 -38.6973 -110.594 534.699 57.9988 -118.424 232.515 -620.215 PRESSAVG: 2993300 862.642 -97.0974 -98.8063 -97.0974 253.616 185.635 -66.1319 169.894 -1236.95 GPRESSAVG: 2993300 858.097 -93.1001 -99.8416 -99.1768 251.588 177.846 -65.0765 168.979 -1237.82 ENERGY: 2993300 6379.6240 12155.0128 4996.4878 250.0427 -113500.1530 1336.1594 2.4611 0.0000 35238.7652 -53141.5999 308.7401 -88380.3651 -52956.8471 308.3304 -11832.2491 334.6931 455617.0477 -40.2316 -42.7107 SMD 2993400 -23.7215 -6.01257 -24.2498 0 0 -21.2756 PRESSURE: 2993400 -11304.8 -64.6052 21.4266 -64.6052 -11849.2 416.795 55.348 409.47 -13050.6 GPRESSURE: 2993400 622.583 -31.364 -116.202 -1.8801 454.001 394.405 47.4105 315.096 -1059.43 PRESSAVG: 2993400 883.219 -187.74 6.56214 -187.74 392.099 171.551 43.542 160.707 -1164.01 GPRESSAVG: 2993400 880.374 -181.29 2.86218 -182.123 398.34 167.815 50.119 169.257 -1163.65 ENERGY: 2993400 6280.9070 12191.7004 5039.5191 245.1557 -113426.7711 1222.5615 2.0766 0.0000 35275.5534 -53169.2973 309.0625 -88444.8508 -52974.5833 308.6838 -12068.1866 5.7169 455383.2221 37.1028 38.3536 SMD 2993500 -23.671 -6.34054 -24.1789 0 0 -26.2725 PRESSURE: 2993500 -11345.7 -137.512 258.154 -137.512 -11759.5 64.8941 281.797 64.4706 -13526.6 GPRESSURE: 2993500 765.113 -115.992 125.243 56.5807 727.711 223.405 335.923 54.3924 -1254.38 PRESSAVG: 2993500 813.38 -70.1033 3.40273 -70.1033 397.331 191.292 33.5473 189.289 -1281.2 GPRESSAVG: 2993500 824.809 -86.2377 -6.79108 -78.8623 394.609 208.838 32.8891 180.051 -1280.66 ENERGY: 2993500 6375.9522 12240.2171 5022.2766 241.0826 -113390.8665 1160.1550 1.2954 0.0000 35231.7033 -53118.1845 308.6783 -88349.8878 -52933.2381 308.6251 -12210.6235 79.4822 455175.1448 -23.4965 -20.4126 SMD 2993600 -23.8315 -5.6189 -24.2264 0 0 -23.0413 PRESSURE: 2993600 -11419.1 -409.428 -382.707 -409.428 -11628.4 335.545 -375.814 335.934 -13539.7 GPRESSURE: 2993600 896.279 -235.011 -215.308 -191.719 750.33 378.512 -175.903 162.616 -1343.12 PRESSAVG: 2993600 779.464 -21.1812 -46.3099 -21.1812 475.198 168.843 -26.5166 168.381 -1294.56 GPRESSAVG: 2993600 785.087 -11.6277 -36.6175 -23.4875 478.399 162.017 -18.7888 178.757 -1301.51 ENERGY: 2993600 6424.7496 12171.4476 4968.3823 269.2531 -113184.1537 939.4372 1.5701 0.0000 35371.8951 -53037.4188 309.9065 -88409.3139 -52850.4601 309.0525 -12195.7403 101.1617 454888.2666 -13.3006 -12.6737 SMD 2993700 -23.3613 -5.66533 -24.116 0 0 -30.7766 PRESSURE: 2993700 -11632.9 -428.453 -225.106 -428.453 -12116.4 516.966 -217.857 525.887 -13502.3 GPRESSURE: 2993700 578.912 -295.928 -267.729 -468.069 155.943 246.83 -118.347 252.205 -1483.03 PRESSAVG: 2993700 863.099 -94.9637 -61.3088 -94.9637 437.825 233.068 -56.7647 239.355 -1243.83 GPRESSAVG: 2993700 853.155 -97.5484 -54.9349 -80.9741 429.324 231.722 -65.8524 227.24 -1240 ENERGY: 2993700 6341.5354 12267.7348 5037.8623 249.6184 -113324.2010 1047.5230 0.5373 0.0000 35302.1363 -53077.2535 309.2954 -88379.3898 -52889.5230 310.0375 -12417.1707 -249.3905 454972.3841 19.0311 14.1584 SMD 2993800 -23.3463 -6.32898 -23.8153 0 0 -51.7398 PRESSURE: 2993800 -10898.5 -221.253 -175.089 -221.253 -11688.4 81.1846 -174.461 85.5213 -13054.1 GPRESSURE: 2993800 1165.79 -120.141 12.3384 -91.5864 562.706 85.112 141.236 -71.9968 -856.078 PRESSAVG: 2993800 781.082 -147.296 -57.9804 -147.296 440.593 125.459 -53.4492 131.063 -1230.65 GPRESSAVG: 2993800 782.285 -148.391 -60.1632 -156.277 443.498 125.062 -55.4109 131.89 -1229.03 ENERGY: 2993800 6287.8045 12250.4304 5048.7332 272.7502 -113287.8378 1224.2508 0.5265 0.0000 35168.2745 -53035.0677 308.1225 -88203.3422 -52855.5415 308.9389 -11880.3231 290.8072 455503.6279 -2.9918 -1.0819 SMD 2993900 -23.8115 -5.90863 -24.072 0 0 -33.9722 PRESSURE: 2993900 -11114.3 -331.012 -323.847 -331.012 -11847.2 -272.852 -293.77 -264.177 -13144.3 GPRESSURE: 2993900 1154.01 -337.071 -71.7524 -318.94 339.151 -250.208 -62.4323 -191.644 -1067.85 PRESSAVG: 2993900 948.248 -113.594 -98.1519 -113.594 180.235 104.972 -84.4672 108.481 -1178.12 GPRESSAVG: 2993900 941.448 -109.419 -100.012 -105.742 190.812 96.1622 -91.5317 114.536 -1177.96 ENERGY: 2993900 6366.3785 12239.3705 4992.6793 237.8854 -113540.5743 1358.3207 2.3608 0.0000 35467.1866 -52876.3924 310.7414 -88343.5791 -52684.6849 309.4220 -12035.2715 141.7689 455282.2658 -16.5461 -15.2345 SMD 2994000 -23.9811 -6.07398 -24.3107 0 0 -17.4617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2994000 -11660.9 -344.395 32.6956 -344.395 -12098.7 -203.579 74.0726 -203.444 -13374.7 GPRESSURE: 2994000 589.92 -357.999 -50.3805 -179.114 -79.0916 -160.517 -79.5848 -142.02 -1384.01 PRESSAVG: 2994000 839.573 -137.182 14.6869 -137.182 355.925 100.612 48.0559 106.272 -1145.6 GPRESSAVG: 2994000 841.618 -141.909 15.7483 -138.004 343.713 113.32 47.4055 99.5061 -1147.25 TIMING: 2994000 CPU: 69654.7, 0.0231852/step Wall: 69654.7, 0.0231852/step, 19.3597 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2994000 6346.7911 12249.2811 4984.2859 255.3566 -112931.4066 1062.7167 2.4462 0.0000 35157.7599 -52872.7692 308.0304 -88030.5290 -52686.6997 309.5781 -12378.1220 -291.0599 456528.7824 16.6329 12.6928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2994000 WRITING COORDINATES TO DCD FILE AT STEP 2994000 WRITING COORDINATES TO RESTART FILE AT STEP 2994000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2994000 FINISHED WRITING RESTART VELOCITIES SMD 2994100 -24.3615 -6.05872 -24.1227 0 0 -30.5895 PRESSURE: 2994100 -10987.4 -297.796 -44.4795 -297.796 -12215.6 -48.4579 2.17548 -59.0801 -12870.8 GPRESSURE: 2994100 1094.62 -263.34 -161.684 -166.934 260.152 6.07086 7.96689 32.595 -832.889 PRESSAVG: 2994100 783.472 -180.588 -28.6544 -180.588 255.917 114.768 14.62 109.548 -1094.16 GPRESSAVG: 2994100 785.005 -174.967 -31.1639 -183.44 257.303 106.825 15.4941 110.364 -1094.79 ENERGY: 2994100 6334.4218 12251.6826 4968.2195 245.4793 -113083.9229 1226.3382 2.8715 0.0000 35194.4779 -52860.4322 308.3521 -88054.9101 -52674.2250 309.4472 -12024.6241 173.9619 455707.7721 -18.2560 -17.4949 SMD 2994200 -24.1889 -6.25673 -23.9837 0 0 -40.3182 PRESSURE: 2994200 -11261.4 -98.3341 -176.358 -98.3341 -11827.5 425.111 -136.137 418.979 -13688 GPRESSURE: 2994200 788.989 0.378452 -161.451 -108.141 376.65 172.209 -122.708 247.457 -1401.66 PRESSAVG: 2994200 830.24 -147.25 -32.0601 -147.25 324.497 165.925 9.76841 161.181 -1161.94 GPRESSAVG: 2994200 833.731 -148.542 -34.4734 -150.674 328.51 164.888 15.6886 164.629 -1157.33 ENERGY: 2994200 6305.0016 12277.5236 5029.9138 240.5092 -113059.0792 1136.3336 2.1013 0.0000 35167.4345 -52900.2616 308.1152 -88067.6961 -52715.1373 309.2423 -12258.9562 -78.6742 456283.9649 -2.4015 1.6384 SMD 2994300 -24.024 -6.14501 -23.8205 0 0 -51.7267 PRESSURE: 2994300 -11302.4 -558.49 -53.4209 -558.49 -12214.4 708.935 -5.5038 704.449 -13803.1 GPRESSURE: 2994300 778.094 -216.098 -60.6552 -330.084 384.612 403.741 -12.2644 432.298 -1694.04 PRESSAVG: 2994300 877.574 -242.585 52.3534 -242.585 289.397 174.143 95.6969 171.043 -1184.92 GPRESSAVG: 2994300 870.283 -236.395 59.6422 -231.97 293.706 173.77 85.1049 168.809 -1186.29 ENERGY: 2994300 6398.0510 12351.6923 5035.9958 259.9660 -113096.9643 1059.4049 3.0213 0.0000 35085.0334 -52903.7996 307.3932 -87988.8330 -52716.9098 309.1654 -12439.9639 -177.1111 457213.4823 -5.9815 -7.4341 SMD 2994400 -23.6749 -6.23549 -23.7805 0 0 -54.5725 PRESSURE: 2994400 -11079 -385.551 -205.767 -385.551 -11713.6 198.523 -165.058 190.395 -12806.9 GPRESSURE: 2994400 1242.38 -293.147 -163.111 -401.533 1036.3 96.5964 -53.5912 87.1192 -426.667 PRESSAVG: 2994400 858.847 -141.047 -61.3744 -141.047 467.552 166.849 -12.2241 160.531 -1226.56 GPRESSAVG: 2994400 863.129 -153.878 -66.3805 -145.601 460.517 167.786 -5.09152 155.313 -1225.32 ENERGY: 2994400 6377.9269 12203.1196 5027.8464 246.8655 -113477.4632 1527.8716 2.5243 0.0000 35340.7568 -52750.5521 309.6337 -88091.3089 -52568.2365 309.2349 -11866.5047 617.3388 456624.9551 33.2792 32.7751 SMD 2994500 -23.7391 -6.25181 -23.9074 0 0 -45.8314 PRESSURE: 2994500 -12039.2 -233.923 -303.958 -233.923 -12566.5 -11.9656 -275.169 -14.5614 -14026.2 GPRESSURE: 2994500 217.609 -54.7408 -131.478 -61.8681 -543.099 -194.35 -47.3815 -135.741 -2070.23 PRESSAVG: 2994500 881.344 -175.899 -56.2576 -175.899 331.904 275.433 -25.799 269.586 -1208.2 GPRESSAVG: 2994500 879.094 -175.063 -52.9859 -177.992 323.554 284.179 -28.4022 279.785 -1205.27 ENERGY: 2994500 6370.4658 12244.6735 5051.2440 239.7161 -112990.8846 918.6657 2.3465 0.0000 35376.5371 -52787.2359 309.9472 -88163.7729 -52594.3465 310.3626 -12877.3042 -798.5732 457856.2759 1.6840 -0.8741 SMD 2994600 -23.8004 -6.36687 -24.0145 0 0 -38.4586 PRESSURE: 2994600 -10383.2 -399.713 -435.196 -399.713 -10997.5 -32.1955 -404.117 -28.5704 -13307.5 GPRESSURE: 2994600 1738.44 -189.919 -245.356 -116.861 947.326 -71.7921 -265.144 -30.95 -1172.15 PRESSAVG: 2994600 917.155 -88.8824 -75.8506 -88.8824 300.516 122.755 -46.8532 125.359 -1202.95 GPRESSAVG: 2994600 918.055 -81.8984 -85.0763 -85.7023 308.126 121.295 -42.5635 118.88 -1209.43 ENERGY: 2994600 6463.5232 12177.0824 4914.6522 265.5477 -113125.1537 1309.5110 4.1672 0.0000 35175.4001 -52815.2701 308.1850 -87990.6701 -52637.0037 309.7242 -11562.7370 504.5379 456359.7806 4.9055 5.5851 SMD 2994700 -24.0827 -6.7903 -24.3628 0 0 -14.3235 PRESSURE: 2994700 -12072.1 -83.2047 -7.55286 -83.2047 -11813.8 486.889 15.3289 485.399 -13447.2 GPRESSURE: 2994700 334.689 -222.951 44.9717 -21.3486 256.907 246.89 -17.8923 458.915 -1343.7 PRESSAVG: 2994700 889.66 -198.292 -82.6654 -198.292 387.383 172.363 -54.219 170.656 -1272.75 GPRESSAVG: 2994700 888.59 -191.501 -75.8722 -205.499 393.037 170.343 -59.3707 169.116 -1270.6 ENERGY: 2994700 6322.1276 12341.3288 4964.1236 257.8340 -113112.8552 1078.2725 2.5345 0.0000 35309.2137 -52837.4204 309.3574 -88146.6341 -52654.6542 309.5628 -12444.3552 -250.7007 456816.1222 1.4320 3.6751 SMD 2994800 -24.0451 -6.734 -24.8314 0 -0 18.1639 PRESSURE: 2994800 -10972.3 191.624 353.982 191.624 -11347.3 224.882 371.885 229.313 -12721.8 GPRESSURE: 2994800 1256.06 86.9829 348.626 95.07 611.804 176.968 248.677 404.693 -780.569 PRESSAVG: 2994800 813.005 -134.914 -66.7297 -134.914 348.79 220.184 -42.7543 221.305 -1230.76 GPRESSAVG: 2994800 814.136 -142.548 -61.514 -139.656 350.306 212.15 -39.3356 234.228 -1239.41 ENERGY: 2994800 6274.4080 12422.4060 5003.7014 256.1437 -113426.5749 1281.6880 1.8277 0.0000 35339.2238 -52847.1765 309.6203 -88186.4002 -52663.0343 309.4189 -11680.4653 362.4311 454693.0895 -22.9881 -24.9885 SMD 2994900 -24.275 -6.58312 -24.5417 0 0 -2.03716 PRESSURE: 2994900 -11538.5 -301.367 130.568 -301.367 -11969.5 236.934 161.572 255.198 -13137.7 GPRESSURE: 2994900 904.255 -242.905 114.744 -20.6547 520.1 163.215 85.6687 159.58 -1231.13 PRESSAVG: 2994900 866.085 -130.856 59.2009 -130.856 436.157 293.346 84.9953 306.387 -1261.12 GPRESSAVG: 2994900 866.395 -130.007 60.1322 -120.854 438.556 299.239 77.0377 298.894 -1260.22 ENERGY: 2994900 6365.2932 12327.1100 4968.6884 243.7664 -113026.7955 1146.2717 3.3576 0.0000 35128.8043 -52843.5040 307.7767 -87972.3083 -52663.8339 309.4785 -12215.2588 64.4067 454778.3452 13.7075 14.9105 SMD 2995000 -24.101 -6.08107 -24.289 0 0 -19.6599 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2995000 -12381.1 203.758 183.316 203.758 -12511.8 265.677 203.799 282.588 -13493.8 GPRESSURE: 2995000 135.863 -67.7239 262.432 203.586 -26.1515 18.7062 57.1704 190.863 -1475.91 PRESSAVG: 2995000 664.396 -39.8636 15.588 -39.8636 504.156 96.5097 38.606 115.723 -1137 GPRESSAVG: 2995000 666.002 -45.7388 12.9126 -39.9022 496.36 93.0565 42.8274 112.509 -1132.63 TIMING: 2995000 CPU: 69678, 0.0233443/step Wall: 69678, 0.0233443/step, 19.486 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2995000 6431.9637 12213.0616 5040.5102 248.6485 -113140.9082 943.4119 2.4303 0.0000 35470.9557 -52789.9262 310.7745 -88260.8819 -52609.7019 309.4898 -12795.5575 -455.4003 456135.7538 10.5178 9.9108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2995000 WRITING COORDINATES TO DCD FILE AT STEP 2995000 WRITING COORDINATES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART VELOCITIES SMD 2995100 -23.6656 -6.38728 -24.0327 0 0 -37.5403 PRESSURE: 2995100 -11018.8 -359.684 1.06631 -359.684 -11688.8 480.571 26.0983 498.33 -12411.1 GPRESSURE: 2995100 1229.42 -91.532 12.3055 -304.333 963.662 286.914 220.438 251.871 -454.374 PRESSAVG: 2995100 651.996 -160.873 24.0031 -160.873 418.53 276.435 48.0276 295.723 -1097.11 GPRESSAVG: 2995100 651.415 -151.145 14.6195 -163.487 419.973 275.29 55.7788 291.156 -1097.59 ENERGY: 2995100 6287.0752 12287.7117 5044.5103 254.1136 -113336.4386 1405.4177 3.4487 0.0000 35237.4009 -52816.7605 308.7282 -88054.1614 -52638.3835 309.4865 -11706.1970 579.5679 455663.6748 -8.8620 -8.7341 SMD 2995200 -23.6061 -6.43021 -24.1975 0 0 -26.1578 PRESSURE: 2995200 -11285.2 -197.355 5.80777 -197.355 -12476 123.989 29.1644 144.383 -13142.5 GPRESSURE: 2995200 805.726 -8.80008 53.5002 -31.6297 -141.552 144.312 250.134 126.258 -1216.48 PRESSAVG: 2995200 723.191 -144.845 54.1074 -144.845 391.74 183.176 79.1098 203.622 -1152.92 GPRESSAVG: 2995200 730.054 -143.976 56.0721 -138.072 388.211 183.271 76.3294 207.36 -1153.69 ENERGY: 2995200 6284.3012 12290.7478 5031.4358 249.1652 -113163.4296 1130.4476 2.5885 0.0000 35362.6909 -52812.0526 309.8259 -88174.7435 -52626.6712 309.8432 -12301.2461 -184.1006 455524.5423 -12.6622 -11.8098 SMD 2995300 -23.5659 -6.1911 -24.7304 0 -0 10.7971 PRESSURE: 2995300 -11146.9 -185.04 -83.7507 -185.04 -11463.8 102.653 -42.421 123.153 -12951.7 GPRESSURE: 2995300 787.818 -166.723 108.882 -150.948 420.313 74.0514 183.934 62.7465 -942.29 PRESSAVG: 2995300 792.746 -124.069 -0.0136301 -124.069 391.877 136.939 35.1798 156.479 -1218.18 GPRESSAVG: 2995300 788.492 -133.638 10.0851 -131.496 384.35 140.45 33.0998 153.886 -1213.52 ENERGY: 2995300 6262.5847 12170.0647 5045.9864 265.0357 -113152.2636 1178.6755 4.1131 0.0000 35418.8266 -52806.9769 310.3177 -88225.8035 -52620.4615 309.5730 -11854.1355 88.6136 456466.3890 -11.1862 -13.5586 SMD 2995400 -23.6674 -6.58561 -24.6657 0 -0 6.23324 PRESSURE: 2995400 -11277.2 -187.698 226.271 -187.698 -11866 375.258 272.411 386.98 -12640.9 GPRESSURE: 2995400 888.424 -78.3262 193.7 -133.414 338.761 148.541 371.263 92.9425 -948.906 PRESSAVG: 2995400 727.036 -100.401 35.1118 -100.401 415.193 122.677 77.4317 140.662 -1137.45 GPRESSAVG: 2995400 729.007 -96.2111 30.8727 -100.812 426.695 118.574 79.3142 149.574 -1137.25 ENERGY: 2995400 6335.2637 12205.3122 4933.1147 247.0386 -113123.4447 1184.4387 3.8533 0.0000 35485.8731 -52728.5505 310.9052 -88214.4236 -52544.8351 309.9339 -11928.0564 92.7598 456019.6956 1.5922 6.1515 SMD 2995500 -23.1777 -6.55235 -24.5264 0 0 -3.51898 PRESSURE: 2995500 -12179.2 -240.101 370.179 -240.101 -12141.6 56.1048 398.981 66.4191 -12875.9 GPRESSURE: 2995500 429.299 -252.753 356.186 -252.967 112.768 -73.5221 422.832 -112.439 -1081.16 PRESSAVG: 2995500 790.474 -161.422 21.8456 -161.422 374.632 86.4238 57.4242 93.3332 -1141.56 GPRESSAVG: 2995500 793.083 -159.803 20.4017 -160.149 378.304 92.855 46.9076 93.5704 -1146.69 ENERGY: 2995500 6342.9267 12338.2043 5031.1808 249.6439 -113153.1837 1114.9129 1.6477 0.0000 35320.6796 -52753.9878 309.4578 -88074.6674 -52574.4715 309.5363 -12398.9068 -179.6992 456008.0364 7.8477 8.2316 SMD 2995600 -23.2105 -6.24639 -23.6258 0 0 -66.1546 PRESSURE: 2995600 -11363.7 -404.417 -11.8318 -404.417 -11493.5 292.852 21.8949 304.716 -13477 GPRESSURE: 2995600 1172.96 -306.584 -64.3431 -269.189 793.979 243.93 144.036 413.942 -1145.35 PRESSAVG: 2995600 661.806 -130.215 -14.2868 -130.215 452.898 82.8401 14.0794 94.516 -1152.66 GPRESSAVG: 2995600 658.84 -126.621 -14.24 -140.947 442.927 80.281 17.9953 93.7104 -1148.23 ENERGY: 2995600 6369.9138 12161.4745 5018.9880 271.2909 -113307.9734 1309.5340 2.5282 0.0000 35331.1923 -52843.0517 309.5499 -88174.2440 -52661.6777 310.3763 -12111.3938 273.8628 455112.4050 -12.6518 -15.4888 SMD 2995700 -23.6873 -5.85311 -23.438 0 0 -79.2776 PRESSURE: 2995700 -12480.2 -506.298 -354.079 -506.298 -11837.7 215.659 -322.715 225.202 -13741.1 GPRESSURE: 2995700 -35.4737 -307.679 -250.762 -234.128 377.066 238.352 -54.5139 317.094 -1528.28 PRESSAVG: 2995700 822.874 -173.904 13.2685 -173.904 394.519 184.55 50.2737 194.163 -1200.48 GPRESSAVG: 2995700 823.032 -177.542 22.1407 -157.398 389.615 184.162 54.0544 192.153 -1199.78 ENERGY: 2995700 6397.4931 12192.3760 5000.4368 240.9241 -113310.9236 1247.0966 2.2114 0.0000 35440.2468 -52790.1388 310.5054 -88230.3856 -52608.6386 310.5690 -12686.3136 -395.5628 455697.0168 5.6372 4.2883 SMD 2995800 -23.273 -6.25454 -23.5963 0 0 -68.3436 PRESSURE: 2995800 -11247.5 -420.819 89.9733 -420.819 -12165.4 73.8197 130.595 85.0349 -12623.6 GPRESSURE: 2995800 1073.24 -194.67 151.86 -362.151 135.482 184.675 194.269 187.721 -400.808 PRESSAVG: 2995800 744.012 -175.988 -60.846 -175.988 525.311 97.7149 -25.4244 106.473 -1326.31 GPRESSAVG: 2995800 740.828 -171.62 -78.7052 -183.969 538.1 100.462 -25.6034 105.19 -1332.08 ENERGY: 2995800 6404.0586 12362.4257 4991.0504 247.1635 -113401.2232 1286.4613 2.8424 0.0000 35262.1362 -52845.0852 308.9449 -88107.2214 -52669.6054 310.1794 -12012.1540 269.3056 455662.4906 -18.9961 -17.7159 SMD 2995900 -23.1354 -6.72414 -23.5336 0 0 -72.775 PRESSURE: 2995900 -11800.8 -43.8522 11.7736 -43.8522 -12127.5 38.4345 46.197 46.8167 -14279.3 GPRESSURE: 2995900 412.042 -56.721 -96.7637 -24.6916 -85.5439 35.0802 -57.9863 174.029 -1965.5 PRESSAVG: 2995900 804.755 -128.717 23.6104 -128.717 419.372 162.737 62.2012 170.3 -1248.14 GPRESSAVG: 2995900 800.376 -135.056 36.3311 -133.662 421.461 159.871 51.3009 169.498 -1243.92 ENERGY: 2995900 6410.8530 12289.7497 4996.0517 242.7426 -112969.8955 877.9276 2.2011 0.0000 35251.4446 -52898.9251 308.8512 -88150.3698 -52713.1008 309.8279 -12735.8633 -546.3345 456532.8392 -8.0050 -7.3596 SMD 2996000 -23.1046 -6.69337 -24.092 0 0 -34.0433 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2996000 -11376.5 -415.204 201.054 -415.204 -11425.7 370.764 235.141 373.245 -13600.4 GPRESSURE: 2996000 985.998 -349.116 146.552 -361.638 683.968 264.38 87.5116 181.992 -1280.35 PRESSAVG: 2996000 833.85 -92.5698 8.48537 -92.5698 448.718 95.9386 38.2085 98.3445 -1282.05 GPRESSAVG: 2996000 834.85 -91.5099 3.5402 -83.0647 445.232 95.9845 49.4098 92.5622 -1279.37 TIMING: 2996000 CPU: 69701.1, 0.0231323/step Wall: 69701.1, 0.0231323/step, 19.3026 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2996000 6374.4545 12303.7034 5011.1387 250.0886 -113293.5551 1339.2204 1.6485 0.0000 35140.0060 -52873.2951 307.8749 -88013.3011 -52688.5543 308.9294 -12134.2115 129.8712 455144.5713 0.1743 0.2381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2996000 WRITING COORDINATES TO DCD FILE AT STEP 2996000 WRITING COORDINATES TO RESTART FILE AT STEP 2996000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2996000 FINISHED WRITING RESTART VELOCITIES SMD 2996100 -23.4117 -6.71533 -24.8318 0 -0 17.2853 PRESSURE: 2996100 -11819.3 176.12 -71.0939 176.12 -11960.2 112.592 -34.6183 116.531 -13647 GPRESSURE: 2996100 363.198 236.812 59.3052 183.762 142.04 140.514 74.7273 65.7146 -1683.72 PRESSAVG: 2996100 797.613 -95.2834 -29.7204 -95.2834 502.707 118.995 9.33905 121.663 -1316.6 GPRESSAVG: 2996100 796.691 -90.0589 -21.4047 -96.0961 494.777 110.686 7.63633 129.587 -1322.21 ENERGY: 2996100 6303.6568 12317.9717 4957.5314 245.0520 -112916.6424 819.7297 2.3535 0.0000 35435.6254 -52834.7220 310.4649 -88270.3474 -52652.5010 309.5521 -12475.4907 -392.8277 456563.1340 -5.4279 -10.2480 SMD 2996200 -23.2598 -6.76907 -24.8534 0 -0 18.7177 PRESSURE: 2996200 -11459.8 -291.131 240.185 -291.131 -11394.7 212.2 278.351 223.304 -12894.3 GPRESSURE: 2996200 653.531 -367.355 321.475 -105.913 804.887 110.995 266.323 154.834 -889.043 PRESSAVG: 2996200 747.566 -38.1407 -18.7096 -38.1407 545.699 126.984 19.3331 135.176 -1310.61 GPRESSAVG: 2996200 744.278 -41.7318 -23.5316 -49.0398 551.545 136.43 17.7473 136.738 -1301.89 ENERGY: 2996200 6305.1142 12216.0121 5034.9204 243.7403 -113465.8706 1501.9814 4.0732 0.0000 35294.5829 -52865.4461 309.2292 -88160.0290 -52679.0520 309.8067 -11916.2745 189.7918 454768.1935 -5.7815 -2.0223 LDB: ============= START OF LOAD BALANCING ============== 69750.1 LDB: ============== END OF LOAD BALANCING =============== 69750.1 SMD 2996300 -23.2829 -6.63914 -24.3393 0 0 -17.074 PRESSURE: 2996300 -10918.8 160.241 -80.9535 160.241 -11691.5 233.088 -36.9663 230.62 -13346.3 GPRESSURE: 2996300 992.511 145.23 39.6536 59.4295 415.288 73.6001 76.5013 -53.7893 -1243.24 PRESSAVG: 2996300 811.637 -45.0193 -21.7555 -45.0193 457.044 84.3931 21.4472 89.021 -1252.66 GPRESSAVG: 2996300 819.184 -42.9506 -30.4828 -39.2054 454.705 87.7289 26.3768 94.8751 -1259.54 ENERGY: 2996300 6375.3854 12233.2234 4997.4934 244.1996 -113268.9322 1224.7775 3.5013 0.0000 35424.2550 -52766.0966 310.3653 -88190.3516 -52582.1508 310.3937 -11985.5270 54.8528 455808.3509 5.3398 4.7846 LDB: ============= START OF LOAD BALANCING ============== 69752.5 LDB: TIME 69752.5 LOAD: AVG 1.54204 MAX 1.61111 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25932 LDB: TIME 69752.5 LOAD: AVG 1.54204 MAX 1.61111 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25932 LDB: ============== END OF LOAD BALANCING =============== 69752.5 SMD 2996400 -23.0312 -6.65909 -24.677 0 -0 6.32572 PRESSURE: 2996400 -11254 -40.8313 263.304 -40.8313 -12096.2 321.643 293.85 315.953 -13098.1 GPRESSURE: 2996400 840.226 -202.354 93.0886 -105.273 412.081 55.6606 197.842 156.78 -1066.11 PRESSAVG: 2996400 745.863 -55.1362 -5.27996 -55.1362 476.351 173.094 31.2864 166.92 -1198.87 GPRESSAVG: 2996400 751.394 -62.0076 0.341469 -52.5806 472.376 165.363 20.4101 158.033 -1204.92 ENERGY: 2996400 6361.5926 12269.8424 5006.5782 239.8821 -113007.9368 1084.5851 1.7456 0.0000 35237.8133 -52805.8976 308.7318 -88043.7108 -52621.6111 309.8875 -12149.4563 62.0666 456195.7217 7.7803 6.2822 SMD 2996500 -23.1684 -6.9043 -25.0941 0 -0 35.234 PRESSURE: 2996500 -11588.6 -29.218 118.462 -29.218 -12210.4 132.004 146.089 129.992 -12998.5 GPRESSURE: 2996500 665.985 -70.1458 109.042 -117.738 50.8698 209.086 159.64 21.9867 -1169.83 PRESSAVG: 2996500 743.312 -36.5062 74.8116 -36.5062 386.302 132.986 102.375 127.679 -1191.1 GPRESSAVG: 2996500 733.052 -32.2001 80.0991 -38.9577 394.357 139.543 107.115 127.015 -1183.32 ENERGY: 2996500 6341.4341 12264.0619 5011.3085 252.5050 -113178.9430 1171.1771 1.4283 0.0000 35301.7462 -52835.2819 309.2919 -88137.0281 -52646.7155 309.3591 -12265.8390 -150.9908 456346.4995 -20.4957 -18.6380 SMD 2996600 -23.2844 -6.70737 -24.3147 0 0 -18.9864 PRESSURE: 2996600 -11351.1 198.16 701.093 198.16 -11971.2 493.659 728.92 479.004 -12661.9 GPRESSURE: 2996600 1252.7 181.176 489.795 40.3508 570.48 245.675 420.62 355.328 -822.176 PRESSAVG: 2996600 793.499 -36.7787 183.194 -36.7787 386.198 200.268 208.442 192.088 -1230.35 GPRESSAVG: 2996600 808.66 -47.7624 171.721 -35.6326 387.45 201.189 213.776 193.71 -1232.54 ENERGY: 2996600 6420.2007 12266.5650 5036.3307 243.0528 -113744.9302 1543.1947 1.9278 0.0000 35281.7585 -52951.9000 309.1168 -88233.6585 -52770.4649 309.9078 -11994.7449 333.6691 454588.7995 -16.8853 -12.1443 SMD 2996700 -23.3387 -6.66275 -23.8592 0 0 -50.7075 PRESSURE: 2996700 -11621.5 -152.955 253.716 -152.955 -12005.7 117.229 280.557 98.9077 -13015.1 GPRESSURE: 2996700 882.58 -143.906 175.722 -112.437 528.281 12.157 118.983 34.1006 -950.243 PRESSAVG: 2996700 859.996 -34.0261 54.0985 -34.0261 358.221 95.6888 85.3491 78.2689 -1151.35 GPRESSAVG: 2996700 852.6 -29.0203 56.4747 -27.7747 355.848 97.9625 80.9301 76.9885 -1155.05 ENERGY: 2996700 6353.9906 12172.6304 5051.8571 237.3028 -113294.8490 1285.8104 2.2220 0.0000 35210.8960 -52980.1397 308.4960 -88191.0357 -52793.3925 309.4052 -12214.1174 153.5395 455268.0536 22.2897 17.7986 SMD 2996800 -23.4127 -5.87295 -23.7345 0 0 -59.4363 PRESSURE: 2996800 -12068 -249.167 66.1382 -249.167 -12256.9 -244.585 90.7561 -252.72 -13254.9 GPRESSURE: 2996800 645.945 -187.156 21.534 -441.96 219.112 -148.425 -106.146 -184.669 -1260.05 PRESSAVG: 2996800 765.077 -120.209 98.3503 -120.209 285.248 33.5818 123.855 19.4251 -1091.52 GPRESSAVG: 2996800 756.121 -118.957 102.109 -122.718 290.81 34.6511 126.75 20.5287 -1084.08 ENERGY: 2996800 6296.8094 12412.4476 5068.3479 252.0122 -113618.3680 1371.8523 1.5016 0.0000 35093.8612 -53121.5357 307.4706 -88215.3970 -52941.7772 308.8959 -12526.6172 -131.6652 455747.0623 -13.7306 -12.3835 SMD 2996900 -23.3505 -6.31799 -23.7524 0 0 -58.2622 PRESSURE: 2996900 -11778.4 -162.766 -59.4171 -162.766 -11997 -254.18 -36.7204 -254.627 -12868.8 GPRESSURE: 2996900 826.014 -198.648 -41.8539 -258.144 352.288 -96.0046 -80.4872 -26.0677 -804.454 PRESSAVG: 2996900 821.67 -183.811 77.1433 -183.811 290.96 73.8971 100.671 73.0001 -1102.56 GPRESSAVG: 2996900 823.108 -190.827 76.3183 -186.182 285.258 72.5885 90.2862 72.3861 -1104.92 ENERGY: 2996900 6281.7796 12274.4516 5095.8132 273.3972 -113344.1127 1102.5537 1.1125 0.0000 35296.4333 -53018.5716 309.2454 -88315.0049 -52829.0525 309.6819 -12214.7407 124.6162 454843.1815 3.3557 1.1500 SMD 2997000 -22.9528 -6.4137 -24.1182 0 0 -32.9187 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2997000 -11816.4 38.8313 -108.443 38.8313 -11884.4 -19.8855 -90.176 -25.5321 -13608 GPRESSURE: 2997000 743.572 -16.9469 -27.0004 126.983 509.227 48.8709 16.5055 6.94347 -1418.36 PRESSAVG: 2997000 853.16 -53.7642 -73.143 -53.7642 343.134 82.3689 -52.4688 78.8728 -1126.8 GPRESSAVG: 2997000 855.194 -34.9421 -77.7962 -63.4895 343.415 81.1595 -38.4532 85.1253 -1132.55 TIMING: 2997000 CPU: 69724.3, 0.0231707/step Wall: 69724.3, 0.0231707/step, 19.3282 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2997000 6297.0942 12322.9458 5040.0130 228.5861 -113301.5765 1214.3416 0.6718 0.0000 35202.3992 -52995.5248 308.4215 -88197.9240 -52811.9102 309.1751 -12436.2946 -55.1864 455090.2515 23.1640 22.0195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2997000 WRITING COORDINATES TO DCD FILE AT STEP 2997000 WRITING COORDINATES TO RESTART FILE AT STEP 2997000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2997000 FINISHED WRITING RESTART VELOCITIES SMD 2997100 -22.6601 -6.59537 -23.8733 0 0 -50.0023 PRESSURE: 2997100 -10809.6 -247.731 -123.861 -247.731 -11371.8 210.872 -101.19 205.558 -13353.3 GPRESSURE: 2997100 1308.56 -49.8484 -116.666 -172.507 842.565 261.38 49.5242 246.542 -886.909 PRESSAVG: 2997100 846.69 -67.8112 64.7127 -67.8112 430.81 161.569 89.2021 159.547 -1335.38 GPRESSAVG: 2997100 840.521 -63.5934 69.7108 -67.4171 429.025 155.104 98.0543 155.196 -1332.48 ENERGY: 2997100 6206.4406 12301.2649 5092.6147 240.0380 -113336.6031 1280.7030 1.0929 0.0000 35142.9236 -53071.5253 307.9004 -88214.4489 -52886.1715 308.4610 -11844.9115 421.4064 454906.8251 -19.2939 -20.9775 SMD 2997200 -23.1204 -6.11121 -23.3717 0 0 -84.921 PRESSURE: 2997200 -10628.4 -305.715 51.8833 -305.715 -11379.4 81.5374 71.8353 68.7167 -13885.4 GPRESSURE: 2997200 1102.16 -117.871 -53.222 -68.6631 364.702 -166.372 -29.6826 37.416 -1450.4 PRESSAVG: 2997200 970.924 -18.4528 -105.647 -18.4528 373.033 100.589 -81.1252 91.6176 -1336.29 GPRESSAVG: 2997200 971.664 -24.737 -105.488 -11.2115 371.454 103.52 -86.8084 89.6555 -1332.3 ENERGY: 2997200 6353.4998 12277.7621 5094.0827 243.7719 -113625.9677 1423.4620 1.0055 0.0000 35155.1915 -53077.1921 308.0079 -88232.3836 -52894.8723 309.2684 -11964.4258 5.4884 453712.5460 2.5573 3.6049 SMD 2997300 -23.4414 -6.41145 -23.6471 0 0 -65.8564 PRESSURE: 2997300 -11864.1 -276.031 -241.418 -276.031 -11850.6 294.769 -205.09 272.882 -13981.6 GPRESSURE: 2997300 191.074 -159.99 -153.114 -71.804 209.208 279.59 -68.9005 132.325 -1612.76 PRESSAVG: 2997300 810.433 -93.4932 -25.7051 -93.4932 604.421 176.294 1.26029 157.056 -1394.09 GPRESSAVG: 2997300 818.164 -103.449 -22.6639 -92.7897 599.671 180.644 4.74834 156.251 -1396.53 ENERGY: 2997300 6388.9224 12349.7951 5001.1655 237.1132 -113431.9862 1233.8402 2.4684 0.0000 35099.6392 -53119.0421 307.5212 -88218.6813 -52936.8687 308.8624 -12565.4265 -404.1580 455538.5241 6.9208 7.1014 SMD 2997400 -23.4617 -6.39631 -24.2871 0 0 -21.4643 PRESSURE: 2997400 -11359 -336.554 -324.453 -336.554 -11089.1 103.869 -296.636 87.6837 -13808.2 GPRESSURE: 2997400 1145.02 -174.973 -271.712 -186.826 1217.97 142.822 -50.4322 152.839 -1209.2 PRESSAVG: 2997400 822.419 -165.986 58.2476 -165.986 501.662 149.317 90.8656 127.076 -1346.5 GPRESSAVG: 2997400 828.198 -168.838 57.4596 -171.979 507.308 138.401 81.1865 140.636 -1346.25 ENERGY: 2997400 6397.4841 12260.5105 5048.2321 259.9500 -113445.2039 1304.4101 2.0182 0.0000 35066.8176 -53105.7813 307.2336 -88172.5989 -52926.8653 308.2778 -12085.4188 384.5963 455614.4395 -7.4743 -3.5811 SMD 2997500 -23.4989 -6.7191 -24.1777 0 0 -29.1317 PRESSURE: 2997500 -11584.2 -459.574 -6.87601 -459.574 -11852.8 9.28661 10.4019 -5.09736 -13782.5 GPRESSURE: 2997500 616.028 -344.751 8.37473 -203.242 342.831 -28.4477 38.6782 -6.16595 -1391.37 PRESSAVG: 2997500 815.631 -223.329 -62.2024 -223.329 528.831 38.4506 -41.5226 21.428 -1381.67 GPRESSAVG: 2997500 811.089 -215.217 -61.9374 -212.608 528.463 39.3272 -45.7153 12.6244 -1379.34 ENERGY: 2997500 6418.4832 12189.1393 4971.1581 253.5362 -113436.2054 1229.2936 1.0984 0.0000 35307.5284 -53065.9681 309.3426 -88373.4966 -52884.5672 308.6863 -12406.5088 -144.1713 456387.0645 -12.4015 -13.2642 SMD 2997600 -23.352 -6.49439 -24.2886 0 0 -21.4935 PRESSURE: 2997600 -11277.7 -161.013 -85.7905 -161.013 -11385.2 -18.2969 -72.4301 -25.3419 -13481.3 GPRESSURE: 2997600 920.608 -209.199 28.7722 -0.632053 739.118 -122.163 97.6284 115.64 -1066.53 PRESSAVG: 2997600 759.201 -137.149 -13.1782 -137.149 451.004 -37.4143 2.99783 -48.068 -1201.99 GPRESSAVG: 2997600 747.003 -137.443 -12.6886 -145.96 448.378 -30.4782 -3.94243 -49.7393 -1205.43 ENERGY: 2997600 6333.1245 12285.7935 5018.8827 247.9474 -113110.3558 1050.4557 0.8170 0.0000 35019.8110 -53153.5240 306.8218 -88173.3350 -52969.2464 308.5350 -12048.0738 197.7336 456718.9907 2.7368 -3.3488 SMD 2997700 -23.4687 -6.83064 -24.4898 0 0 -7.58475 PRESSURE: 2997700 -12178.2 -103.932 -415.716 -103.932 -12007.7 -163.975 -400.893 -171.196 -13974 GPRESSURE: 2997700 -10.2652 -54.6745 -318.397 -100.512 -199.217 -167.684 -244.388 4.8291 -1577.93 PRESSAVG: 2997700 815.156 -161.844 -117.995 -161.844 459.5 42.9021 -104.181 33.3949 -1202 GPRESSAVG: 2997700 822.867 -154.468 -116.829 -153.906 459.131 47.9208 -86.7179 28.5144 -1200.15 ENERGY: 2997700 6389.4715 12286.3760 4957.6749 228.8813 -113227.0257 963.4906 1.8200 0.0000 35246.0826 -53153.2289 308.8043 -88399.3114 -52959.8695 308.5320 -12719.9527 -595.8049 456469.9484 24.2169 27.2842 SMD 2997800 -23.5543 -6.6709 -24.6751 0 -0 5.21689 PRESSURE: 2997800 -10741.5 -224.315 -6.56146 -224.315 -11192.6 -105.388 -3.32898 -111.2 -13606.8 GPRESSURE: 2997800 1065.55 -310.485 20.8107 -282.249 624.753 -133.651 -89.4137 -137.185 -1434.64 PRESSAVG: 2997800 783.135 -106.083 -43.8974 -106.083 434.334 -17.7314 -37.1759 -25.1177 -1320.98 GPRESSAVG: 2997800 781.64 -113.189 -50.2109 -100.158 433.95 -18.8158 -40.316 -16.5061 -1319.57 ENERGY: 2997800 6419.2867 12229.9728 5021.8534 230.5277 -113238.1009 1078.7991 0.6759 0.0000 35102.3940 -53154.5913 307.5453 -88256.9853 -52977.9960 308.4657 -11846.9551 85.2202 455605.0477 -34.5045 -34.6599 SMD 2997900 -23.6186 -6.71724 -24.0947 0 0 -35.1806 PRESSURE: 2997900 -11097.2 165.746 155.383 165.746 -11928.1 31.5195 172.289 23.2295 -13436.1 GPRESSURE: 2997900 1236.41 31.2197 15.8178 -6.79038 323.918 -82.2653 36.0923 -102.779 -1282.76 PRESSAVG: 2997900 786.755 -107.263 -18.0594 -107.263 446.126 90.3169 -7.70915 84.1242 -1268.35 GPRESSAVG: 2997900 796.176 -107.247 -12.4283 -121.159 452.498 80.018 -11.0768 84.8558 -1271.96 ENERGY: 2997900 6385.4139 12198.5845 4980.7626 251.0512 -113410.1677 1276.0327 0.5929 0.0000 35256.7404 -53060.9894 308.8976 -88317.7298 -52881.0359 308.9428 -12153.8064 92.5247 455801.4432 -11.8243 -7.7627 SMD 2998000 -23.6617 -6.89585 -24.3781 0 0 -15.5589 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2998000 -12215.6 -6.44117 -327.564 -6.44117 -12165.4 92.2695 -308.74 84.4828 -14209.9 GPRESSURE: 2998000 329.622 29.579 -138.323 -79.0802 188.902 -20.1013 51.6537 143.977 -1849.77 PRESSAVG: 2998000 817.002 -61.5885 -95.0513 -61.5885 492.652 58.7359 -77.8075 52.1681 -1332.84 GPRESSAVG: 2998000 816.669 -63.2268 -98.5611 -51.5437 491.019 66.0602 -84.2842 51.9917 -1324.05 TIMING: 2998000 CPU: 69747.6, 0.0233133/step Wall: 69747.6, 0.0233133/step, 19.4407 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2998000 6418.4322 12215.8324 5007.4093 262.6264 -113345.5994 1160.7897 1.0246 0.0000 35220.9264 -53058.5583 308.5839 -88279.4847 -52873.4563 309.5409 -12863.6525 -443.7493 456635.6192 -7.7277 -5.4540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2998000 WRITING COORDINATES TO DCD FILE AT STEP 2998000 WRITING COORDINATES TO RESTART FILE AT STEP 2998000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2998000 FINISHED WRITING RESTART VELOCITIES SMD 2998100 -23.7737 -6.59901 -24.6591 0 -0 3.89529 PRESSURE: 2998100 -11705.9 -187.773 1.18757 -187.773 -11114.3 85.4128 24.5809 85.178 -13559.2 GPRESSURE: 2998100 1003.96 17.4882 48.0305 -119.429 715.108 42.5138 242.139 23.9248 -1495.7 PRESSAVG: 2998100 870.795 -9.57862 -25.9243 -9.57862 470.243 160.604 -7.31586 156.613 -1287.38 GPRESSAVG: 2998100 862.938 -4.44368 -23.3306 -12.9634 472.04 157.388 -10.4928 157.994 -1295.69 ENERGY: 2998100 6344.3128 12278.7961 4998.0881 228.0152 -113488.6844 1229.1946 0.9253 0.0000 35287.6730 -53121.6792 309.1686 -88409.3523 -52935.8302 309.1415 -12126.4834 74.4569 457333.7728 17.8844 13.0956 SMD 2998200 -23.4218 -6.80845 -24.7577 0 -0 10.6779 PRESSURE: 2998200 -12109.5 -399.857 -126.111 -399.857 -11653.8 -278.95 -100.545 -283.227 -13126.4 GPRESSURE: 2998200 870.682 -210.888 -163.694 -188.384 375.433 -255.318 -162.644 -296.138 -1236.56 PRESSAVG: 2998200 751.352 -7.65002 -43.8616 -7.65002 587.077 3.55159 -17.2278 1.89038 -1344.08 GPRESSAVG: 2998200 750.316 -9.38526 -41.3575 -10.8609 587.17 2.09751 -7.76738 2.34905 -1344 ENERGY: 2998200 6350.6053 12149.4113 5063.5437 261.2917 -113559.7487 1437.0823 1.7424 0.0000 35256.7390 -53039.3330 308.8976 -88296.0720 -52855.1606 309.9341 -12296.5624 3.1852 456096.4215 -1.8838 -2.1700 SMD 2998300 -23.1745 -6.94802 -24.791 0 -0 12.9258 PRESSURE: 2998300 -11177.6 153.477 243.904 153.477 -11754.1 -366.287 271.928 -370.752 -13178.1 GPRESSURE: 2998300 820.53 337.716 120.246 129.41 311.196 -183.906 167.217 -45.6048 -1291.65 PRESSAVG: 2998300 894.313 111.789 -0.200658 111.789 457.749 -38.225 24.8297 -42.3121 -1367.8 GPRESSAVG: 2998300 899.901 106.897 4.18587 121.513 453.003 -36.1372 26.066 -37.3561 -1369.42 ENERGY: 2998300 6455.1218 12357.5528 5064.9730 248.3432 -113821.7091 1511.0144 1.7372 0.0000 35078.4070 -53104.5596 307.3352 -88182.9665 -52928.2094 309.3041 -12036.5932 -53.3093 457049.4790 -5.2475 -5.5040 SMD 2998400 -22.7046 -6.81496 -24.497 0 0 -7.57103 PRESSURE: 2998400 -10991.2 -18.0112 2.49634 -18.0112 -11776.8 -213.494 34.7539 -210.814 -13431.1 GPRESSURE: 2998400 821.773 5.42 -121.814 59.3494 257.363 103.896 59.4389 -162.88 -1504.72 PRESSAVG: 2998400 913.605 94.4866 -29.4763 94.4866 498.08 -7.76265 -0.586539 -9.92636 -1377.92 GPRESSAVG: 2998400 908.518 95.2543 -39.595 85.7988 505.3 -7.07861 2.9528 -20.2931 -1381.44 ENERGY: 2998400 6279.4339 12098.2352 4929.7014 263.2401 -113382.8688 1264.0590 1.8663 0.0000 35358.6175 -53187.7153 309.7902 -88546.3328 -53001.9403 309.0998 -12066.3576 -141.8601 456169.1486 11.2549 10.7912 SMD 2998500 -22.648 -6.75272 -24.6711 0 -0 4.45363 PRESSURE: 2998500 -10934.2 -82.9392 129.784 -82.9392 -11863.3 -239.079 164.722 -241.265 -13820.4 GPRESSURE: 2998500 1054.19 -68.403 181.404 -121.584 102.928 -92.9888 179.378 -215.796 -1587.76 PRESSAVG: 2998500 856.866 14.7907 -124.344 14.7907 468.671 11.3607 -95.0466 13.5116 -1349.92 GPRESSAVG: 2998500 860.152 9.60109 -112.632 12.744 469.734 12.1884 -107.629 16.7863 -1341.61 ENERGY: 2998500 6332.5828 12210.9086 5087.8945 248.6912 -113597.0889 1260.0265 1.9552 0.0000 35349.8876 -53105.1424 309.7137 -88455.0300 -52913.5052 309.2210 -12205.9928 -143.5477 456802.2703 -8.1265 -3.9096 SMD 2998600 -23.1602 -7.19416 -24.5363 0 0 -4.98484 PRESSURE: 2998600 -10724.9 -24.7988 76.2728 -24.7988 -11198.1 263.641 106.705 262.474 -12498.3 GPRESSURE: 2998600 1750.58 99.8426 62.7734 7.72457 1107.97 251.472 -28.1777 41.1029 -193.612 PRESSAVG: 2998600 895.936 -6.61191 -7.15346 -6.61191 499.227 64.6394 26.7479 62.7759 -1355.92 GPRESSAVG: 2998600 913.09 -3.53009 -3.53899 -6.63655 497.781 58.6995 41.332 58.8347 -1363.35 ENERGY: 2998600 6282.5764 12214.0795 5034.3932 243.0610 -113784.2803 1646.8098 1.3597 0.0000 35260.8440 -53101.1567 308.9336 -88362.0007 -52917.9332 308.5775 -11473.7711 888.3102 454485.0693 13.0812 15.8410 SMD 2998700 -23.6457 -6.94327 -24.6799 0 -0 4.92436 PRESSURE: 2998700 -11889.7 -135.656 109.905 -135.656 -11698.7 -32.2126 143.449 -33.2622 -13920.7 GPRESSURE: 2998700 656.75 -172.502 -0.659692 30.5172 601.079 -39.9708 49.8203 -65.3832 -1352.86 PRESSAVG: 2998700 808.491 -90.3792 -15.561 -90.3792 493.963 30.2298 19.8123 28.2332 -1402.88 GPRESSAVG: 2998700 804.681 -90.8783 -29.5926 -81.38 489.301 35.2626 30.6433 30.1163 -1403.76 ENERGY: 2998700 6372.3917 12239.7406 5001.6838 273.1793 -113610.7731 1336.7009 2.0111 0.0000 35277.5637 -53107.5020 309.0801 -88385.0657 -52918.6041 309.0038 -12503.0326 -31.6775 455512.6771 -33.4751 -36.5934 SMD 2998800 -23.1172 -7.21957 -24.8141 0 -0 14.1788 PRESSURE: 2998800 -12165.3 46.2605 452.058 46.2605 -11890.5 208.494 483.751 207.946 -14342.7 GPRESSURE: 2998800 488.807 -93.5881 254.959 58.1808 480.293 89.2678 350.895 71.4696 -1873.16 PRESSAVG: 2998800 854.812 -28.875 68.6498 -28.875 590.959 90.3953 101.015 91.0395 -1381.52 GPRESSAVG: 2998800 846.173 -19.8997 64.8594 -31.6834 591.127 86.9402 88.6979 91.6752 -1380.25 ENERGY: 2998800 6414.4404 12226.4080 5034.9798 249.6712 -113215.3349 922.0785 1.6949 0.0000 35255.5560 -53110.5060 308.8873 -88366.0620 -52917.6656 309.0225 -12799.4867 -301.3531 455234.3123 21.4172 19.0164 SMD 2998900 -22.9524 -7.6186 -24.8866 0 -0 19.1474 PRESSURE: 2998900 -11118.1 182.284 136.645 182.284 -11272.4 110.685 158.807 108.466 -13301.6 GPRESSURE: 2998900 1450.71 110.287 305.069 119.007 874.416 -110.539 142.823 108.164 -1076.42 PRESSAVG: 2998900 879.633 51.2071 64.1934 51.2071 465.422 -22.0045 88.4464 -25.5937 -1333.15 GPRESSAVG: 2998900 874.547 50.6396 69.77 41.9893 465.474 -22.0087 84.1457 -27.9631 -1331.19 ENERGY: 2998900 6375.4966 12276.9590 5037.5819 252.3631 -113375.2183 1271.6323 0.8644 0.0000 34960.6530 -53199.6679 306.3035 -88160.3208 -53020.2456 308.0093 -11897.3463 416.2345 454932.9413 3.9681 2.9433 SMD 2999000 -22.8513 -7.30456 -24.87 0 -0 17.9227 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 2999000 -11710.1 -144.623 -71.6399 -144.623 -11452 -253.987 -44.4766 -240.413 -13242.2 GPRESSURE: 2999000 588.894 40.8923 -147.403 112.07 449.377 -154.81 226.85 64.0863 -1388.29 PRESSAVG: 2999000 812.984 5.92967 68.0882 5.92967 516.567 69.7301 95.5679 73.887 -1410.63 GPRESSAVG: 2999000 814.655 8.08359 67.8551 18.7494 507.244 71.5759 95.6979 73.3005 -1414.76 TIMING: 2999000 CPU: 69770.8, 0.0231716/step Wall: 69770.8, 0.0231716/step, 19.3161 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2999000 6369.3458 12211.9012 5025.1877 231.5740 -113369.5470 1078.7639 1.9786 0.0000 35188.6731 -53262.1227 308.3013 -88450.7958 -53081.8692 308.1677 -12134.7934 -116.6723 455713.9143 -27.0249 -30.9535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2999000 WRITING COORDINATES TO DCD FILE AT STEP 2999000 WRITING COORDINATES TO RESTART FILE AT STEP 2999000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2999000 FINISHED WRITING RESTART VELOCITIES SMD 2999100 -23.0783 -7.15856 -24.6702 0 -0 3.97225 PRESSURE: 2999100 -10697.6 -207.905 -239.053 -207.905 -10914.7 31.2074 -211.992 29.5452 -14016.8 GPRESSURE: 2999100 1388.62 37.7645 -26.5674 -84.1942 683.51 56.5816 -40.9243 20.5291 -1763.79 PRESSAVG: 2999100 902.381 -37.9669 -60.3564 -37.9669 518.018 64.3754 -36.4649 69.5828 -1402.12 GPRESSAVG: 2999100 901.578 -42.8028 -54.0459 -35.0437 525.954 69.6643 -36.6767 72.7576 -1401.03 ENERGY: 2999100 6395.2615 12191.1443 5026.1608 229.6397 -113549.1045 1319.3003 1.4284 0.0000 35031.5297 -53354.6398 306.9245 -88386.1694 -53174.9354 308.5730 -11876.3656 102.7797 455237.0844 6.0937 8.8350 SMD 2999200 -23.1061 -7.03123 -24.4299 0 0 -12.7909 PRESSURE: 2999200 -11568.7 -548.529 -60.429 -548.529 -11338.5 -58.633 -39.4762 -58.8643 -13550.3 GPRESSURE: 2999200 736.588 -323.221 -101.508 -212.903 395.712 10.815 -64.7694 71.1357 -1574.86 PRESSAVG: 2999200 950.993 -66.952 19.2876 -66.952 456.603 80.8882 41.5979 78.974 -1456.97 GPRESSAVG: 2999200 961.574 -70.5514 15.3375 -72.8939 458.894 72.8134 37.072 73.9456 -1451.28 ENERGY: 2999200 6331.3687 12211.5938 5011.5223 241.8481 -113468.0640 1182.4224 0.8247 0.0000 35244.4988 -53243.9851 308.7904 -88488.4839 -53057.8952 308.4369 -12152.5050 -147.5198 455609.2904 -16.4579 -10.2693 SMD 2999300 -23.401 -7.19994 -24.242 0 0 -25.9185 PRESSURE: 2999300 -10950.2 -249.566 -261.482 -249.566 -11405.9 229.446 -249.308 224.616 -13386.9 GPRESSURE: 2999300 1327.95 28.2641 -268.251 -64.034 683.805 146.398 -81.1637 88.2061 -1059.13 PRESSAVG: 2999300 855.249 -100.664 -182.677 -100.664 343.18 33.0246 -165.733 31.6692 -1239.71 GPRESSAVG: 2999300 845.4 -92.9297 -189.846 -104.026 350.46 34.5782 -161.624 35.0039 -1244.27 ENERGY: 2999300 6328.1511 12239.6219 5077.7045 248.3759 -113462.5651 1187.5387 0.8428 0.0000 35145.2353 -53235.0949 307.9207 -88380.3302 -53052.7184 308.4214 -11914.3254 317.5401 454780.8204 -13.7618 -16.1380 SMD 2999400 -23.1785 -7.26017 -24.6632 0 -0 3.27725 PRESSURE: 2999400 -11842.9 167.439 155.723 167.439 -12366.2 68.5751 172.833 73.1803 -14153.4 GPRESSURE: 2999400 458.849 90.408 5.63392 92.3291 -131.269 27.5667 72.4075 44.1829 -1749.97 PRESSAVG: 2999400 884.991 -38.777 -93.614 -38.777 356.453 66.2771 -77.2413 67.3737 -1156.8 GPRESSAVG: 2999400 885.401 -50.7225 -86.5524 -35.791 355.918 63.2529 -78.2746 72.463 -1152.15 ENERGY: 2999400 6393.3323 12261.5654 5102.2850 247.3540 -113278.8247 890.3628 1.2090 0.0000 35044.1522 -53338.5640 307.0351 -88382.7161 -53150.8354 308.3479 -12787.4794 -474.1295 455456.3309 28.2133 29.7224 SMD 2999500 -23.4304 -7.35059 -24.6152 0 0 -0.124616 PRESSURE: 2999500 -11111.9 -345.057 -149.422 -345.057 -12041.8 257.951 -129.821 262.611 -12642.8 GPRESSURE: 2999500 1387.5 -91.205 -119.009 -219.382 306.499 134.338 -167.468 119.671 -651.689 PRESSAVG: 2999500 810.128 -135.62 -77.1538 -135.62 271.267 9.47557 -64.5326 14.0339 -1123.53 GPRESSAVG: 2999500 811.402 -124.787 -74.8715 -139.135 264.942 20.1638 -69.4926 9.97397 -1128.04 ENERGY: 2999500 6355.2128 12158.0356 5077.0306 242.3170 -113888.8081 1511.3615 1.1425 0.0000 35173.5233 -53370.1849 308.1685 -88543.7082 -53186.0813 308.3510 -11932.1982 347.4355 453957.3497 -14.0439 -17.2304 SMD 2999600 -23.2815 -7.28316 -24.5518 0 0 -4.60072 PRESSURE: 2999600 -11027.8 -228.587 -207.18 -228.587 -12348.1 93.3346 -177.859 101.354 -13465.7 GPRESSURE: 2999600 1186.56 -48.1006 -58.5057 24.051 90.6705 273.625 -2.811 153.559 -1241.67 PRESSAVG: 2999600 915.558 -68.9468 -94.0476 -68.9468 357.135 73.5483 -68.6387 78.9697 -1243.38 GPRESSAVG: 2999600 910.323 -77.1354 -96.2414 -68.9585 358.799 78.187 -53.8182 89.3077 -1247.81 ENERGY: 2999600 6388.2292 12183.2511 5032.7435 257.5336 -113539.6376 1208.1010 1.9602 0.0000 35220.5416 -53247.2774 308.5805 -88467.8190 -53061.6982 308.5362 -12280.5397 11.8564 455792.1263 9.7707 7.1035 SMD 2999700 -23.1281 -7.06799 -24.1213 0 0 -34.5813 PRESSURE: 2999700 -11205.6 -525.128 -10.6845 -525.128 -11988.5 -140.573 15.0964 -142.691 -13130 GPRESSURE: 2999700 871.037 -293.862 82.8071 -322.166 388.742 -5.8556 144.342 90.7321 -1140.95 PRESSAVG: 2999700 748.634 -72.5118 -125.156 -72.5118 407.013 42.9816 -97.5999 44.5605 -1240.35 GPRESSAVG: 2999700 744.027 -64.043 -122.361 -66.6223 407.731 33.3144 -107.933 43.2708 -1232.43 ENERGY: 2999700 6427.2510 12270.9729 4975.2820 236.6519 -113656.1693 1433.2753 2.4502 0.0000 35078.6677 -53231.6183 307.3375 -88310.2860 -53047.0495 308.8060 -12108.0304 39.6098 455989.9779 -28.2330 -26.8903 SMD 2999800 -23.2123 -7.08289 -24.3502 0 0 -18.746 PRESSURE: 2999800 -10944.3 -155.172 -169.399 -155.172 -11758.8 -269.273 -135.055 -267.156 -13376.3 GPRESSURE: 2999800 1127.08 -98.5258 -199.248 88.823 468.964 -452.96 -230.771 -155.588 -1340.82 PRESSAVG: 2999800 846.196 -91.4665 -16.2403 -91.4665 346.716 31.9999 17.6242 30.1111 -1221.7 GPRESSAVG: 2999800 861.036 -91.0101 -17.0889 -100.012 342.037 26.9832 13.9702 15.6785 -1225.41 ENERGY: 2999800 6402.6404 12117.9207 5029.0437 225.5476 -113912.4885 1457.4961 1.8974 0.0000 35442.4103 -53235.5323 310.5244 -88677.9426 -53046.1927 309.1050 -12026.4821 85.0757 455943.0583 -9.5973 -7.4468 SMD 2999900 -23.1038 -7.0557 -24.2101 0 0 -28.5466 PRESSURE: 2999900 -11887.7 -245.932 -197.534 -245.932 -12117 -91.876 -164.27 -89.2974 -13267.5 GPRESSURE: 2999900 209.737 -87.8894 -265.741 -38.93 43.8667 -202.02 -99.3042 78.9557 -1282.91 PRESSAVG: 2999900 830.839 -22.7978 -73.3925 -22.7978 489.47 -71.5074 -39.1957 -70.3046 -1237.04 GPRESSAVG: 2999900 824.098 -36.0532 -76.7883 -16.8796 487.989 -61.5367 -44.3976 -65.8625 -1236.31 ENERGY: 2999900 6476.5057 12230.8511 5048.4052 239.2027 -113646.2035 1198.7818 2.3990 0.0000 35265.0017 -53185.0564 308.9700 -88450.0581 -52998.5490 308.7160 -12424.0739 -343.1036 455242.7082 27.7551 25.2588 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3000000 -22.8959 -7.00763 -23.7544 0 0 -60.2774 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3000000 -10862.5 -45.8274 -369.619 -45.8274 -11832 194.581 -330.546 199.949 -13226.9 GPRESSURE: 3000000 832.318 -39.4787 -16.1171 -28.6685 143.961 245.563 -86.7756 92.6698 -1084.47 PRESSAVG: 3000000 823.423 -24.6878 -121.692 -24.6878 441.301 -54.4667 -87.7692 -47.4113 -1250.2 GPRESSAVG: 3000000 829.287 -19.5991 -115.64 -33.0378 439.79 -51.5388 -79.6032 -51.1392 -1244.48 TIMING: 3000000 CPU: 69794, 0.0231696/step Wall: 69794, 0.0231696/step, 19.308 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000000 6429.4856 12142.4016 4982.9666 234.9588 -113599.2326 1261.0864 3.1327 0.0000 35364.7190 -53180.4818 309.8437 -88545.2008 -52990.9255 309.2533 -11973.8244 -36.0629 456240.2247 4.8428 8.1977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000000 WRITING COORDINATES TO DCD FILE AT STEP 3000000 WRITING COORDINATES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART VELOCITIES SMD 3000100 -23.3319 -6.99023 -23.6607 0 0 -66.8586 PRESSURE: 3000100 -11364.2 -77.3405 -59.8589 -77.3405 -11885.4 -326.845 -29.3628 -325.955 -13389.3 GPRESSURE: 3000100 1038.61 79.9776 -52.7937 50.7129 388.194 21.9352 174.515 -329.87 -1039.13 PRESSAVG: 3000100 848.401 -97.3296 -126.896 -97.3296 324.213 -55.1149 -89.0124 -52.7653 -1127.24 GPRESSAVG: 3000100 853.339 -90.4119 -124.612 -91.8993 330.533 -60.139 -85.369 -45.9001 -1129.21 ENERGY: 3000100 6421.2028 12061.2769 5018.4838 264.4382 -113508.7801 1418.4750 2.4038 0.0000 35187.9444 -53134.5552 308.2949 -88322.4995 -52951.0606 308.1457 -12212.9620 129.2248 455636.4289 15.1231 18.2218 SMD 3000200 -23.5371 -7.12676 -24.0185 0 0 -42.0705 PRESSURE: 3000200 -11880.7 -166.05 -128.105 -166.05 -12187.9 -126.266 -108.797 -125.175 -13322.4 GPRESSURE: 3000200 690.952 -94.7597 -25.9974 -201.942 217.674 -110.977 -18.1158 -73.7605 -1081.75 PRESSAVG: 3000200 872.241 -35.8797 -27.8922 -35.8797 323.576 -28.3023 -4.11817 -26.3025 -1222.41 GPRESSAVG: 3000200 866.357 -42.6535 -36.1078 -29.9974 324.296 -24.2232 -8.63821 -24.132 -1221.08 ENERGY: 3000200 6348.0087 12182.2571 5030.8382 265.2748 -113710.4266 1452.8257 2.8515 0.0000 35206.0609 -53222.3098 308.4536 -88428.3707 -53038.8740 308.5854 -12463.6906 -57.7071 455854.1891 -8.8633 -10.1437 LDB: ============= START OF LOAD BALANCING ============== 69843 LDB: ============== END OF LOAD BALANCING =============== 69843 SMD 3000300 -23.5146 -7.14565 -24.3281 0 0 -20.6292 PRESSURE: 3000300 -11368.9 59.3048 -187.758 59.3048 -11423 -381.977 -163.121 -383.698 -13264.4 GPRESSURE: 3000300 756.972 -132.056 -47.1432 61.5992 729.952 -88.3383 -116.58 -187.761 -1028.01 PRESSAVG: 3000300 817.165 -30.4744 -28.4234 -30.4744 382.26 -42.8944 -2.28513 -42.5441 -1190.42 GPRESSAVG: 3000300 813.943 -26.773 -28.6259 -45.6156 381.203 -49.1472 -1.54126 -47.6551 -1194.96 ENERGY: 3000300 6380.3331 12277.7398 4997.0223 245.3069 -113949.5910 1519.3133 2.4592 0.0000 35344.7444 -53182.6721 309.6687 -88527.4165 -52992.2411 309.4133 -12018.7531 152.9710 454878.7989 3.0028 0.0610 LDB: ============= START OF LOAD BALANCING ============== 69845.4 LDB: TIME 69845.4 LOAD: AVG 1.54704 MAX 1.60341 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26459 LDB: TIME 69845.4 LOAD: AVG 1.54704 MAX 1.60341 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26459 LDB: ============== END OF LOAD BALANCING =============== 69845.4 SMD 3000400 -23.6561 -7.03196 -24.041 0 0 -40.6462 PRESSURE: 3000400 -11649.2 65.2019 -242.243 65.2019 -11340 -259.091 -224.971 -254.341 -13836.8 GPRESSURE: 3000400 613.523 -99.4907 -162.066 -31.5508 706.927 -164.033 -272.527 -250.579 -1305.73 PRESSAVG: 3000400 784.719 17.43 -92.297 17.43 461.846 -54.6502 -73.1277 -53.0003 -1217.66 GPRESSAVG: 3000400 783.271 18.5665 -98.7971 26.4449 458.621 -47.0569 -69.5305 -55.5549 -1215.88 ENERGY: 3000400 6405.0788 12209.7371 5008.0584 262.1751 -113606.5532 1285.7783 1.6009 0.0000 35226.7170 -53207.4076 308.6346 -88434.1246 -53021.1910 309.6337 -12275.3247 4.9072 455401.0149 9.6351 8.6703 SMD 3000500 -23.5119 -6.62049 -23.8462 0 0 -54.2462 PRESSURE: 3000500 -11328.5 -27.9665 -96.2616 -27.9665 -11468.1 14.3152 -85.1818 22.6477 -12932 GPRESSURE: 3000500 1233.83 -31.4387 -97.7767 42.6191 621.305 150.541 62.2509 11.4328 -809.686 PRESSAVG: 3000500 775.54 37.3786 24.7178 37.3786 418.916 -58.9289 44.1351 -51.11 -1247.87 GPRESSAVG: 3000500 776.505 32.523 39.1655 41.3833 417.87 -65.9959 30.8371 -41.6498 -1246.65 ENERGY: 3000500 6355.8143 12226.3305 5001.8286 255.7202 -113642.1947 1398.8093 0.5115 0.0000 35151.2387 -53251.9417 307.9733 -88403.1804 -53067.4540 308.0291 -11909.5595 348.4835 455288.9864 -17.8054 -17.4259 SMD 3000600 -23.5128 -6.92598 -23.0606 0 0 -108.905 PRESSURE: 3000600 -11872 293.641 -506.999 293.641 -12080.8 164.539 -488.461 175.17 -13323.5 GPRESSURE: 3000600 498.689 156.905 -74.414 135.63 230.305 188.937 -81.3805 121.704 -1330.61 PRESSAVG: 3000600 764.621 151.135 -27.9735 151.135 455.649 -64.3681 -11.9679 -53.0673 -1312.99 GPRESSAVG: 3000600 767.464 158.405 -27.9027 149.845 458.273 -59.6368 -6.265 -60.5496 -1324.34 ENERGY: 3000600 6362.0145 12342.0778 5001.4089 258.0840 -113544.1923 1185.9250 0.8328 0.0000 35171.6877 -53222.1616 308.1525 -88393.8492 -53037.8716 308.5491 -12425.4340 -200.5382 456202.7371 -30.9060 -32.8662 SMD 3000700 -23.7254 -6.36787 -23.4419 0 0 -82.4751 PRESSURE: 3000700 -11298.5 210.338 -304.335 210.338 -11977.6 -198.213 -288.425 -190.497 -12825.7 GPRESSURE: 3000700 766.195 -37.6911 -172.438 221.446 583.878 39.0762 -19.2201 -16.1468 -797.219 PRESSAVG: 3000700 782.521 65.9871 -10.3457 65.9871 418.947 -27.3991 7.4605 -17.9455 -1232.6 GPRESSAVG: 3000700 779.404 53.2533 -13.7742 73.6278 419.441 -30.4754 19.0518 -7.96094 -1223.38 ENERGY: 3000700 6354.0925 12243.3567 5043.7585 261.5119 -113468.2059 1290.0087 0.4338 0.0000 34997.8159 -53277.2281 306.6291 -88275.0439 -53087.4793 307.8981 -12033.9249 184.2847 456269.6674 -10.3779 -8.1774 SMD 3000800 -23.8008 -6.85013 -23.4319 0 0 -83.243 PRESSURE: 3000800 -11011 286.818 -166.967 286.818 -11921.3 9.97143 -157.405 19.5182 -13369.5 GPRESSURE: 3000800 1030.66 190.488 -301.636 29.5517 315.511 -53.3435 -206.365 -130.94 -1331.75 PRESSAVG: 3000800 852.271 139.665 -11.154 139.665 399.404 -18.8274 0.0364929 -9.62748 -1281.54 GPRESSAVG: 3000800 852.932 141.414 -21.039 127.872 400.689 -21.7185 2.71523 -15.3033 -1278.6 ENERGY: 3000800 6314.8918 12164.9647 4985.1402 264.0451 -113304.5094 1255.1483 0.9314 0.0000 35017.8535 -53301.5343 306.8047 -88319.3878 -53115.4592 307.9663 -12100.5977 4.8063 456665.9389 -9.9546 -8.3270 SMD 3000900 -23.4241 -6.74789 -23.8385 0 0 -55.0602 PRESSURE: 3000900 -11613 525.719 -4.81401 525.719 -12327.5 -41.5011 8.63734 -36.4294 -13961.1 GPRESSURE: 3000900 646.83 261.041 3.67142 252.908 44.5482 -81.6799 86.0958 -147.886 -1781.78 PRESSAVG: 3000900 759.805 48.6919 31.8055 48.6919 444.779 -48.8661 44.6445 -44.5015 -1276.43 GPRESSAVG: 3000900 755.943 49.2501 32.6311 52.2525 443.219 -49.2375 39.4639 -42.1498 -1277.42 ENERGY: 3000900 6404.6216 12171.5174 4952.1565 236.0041 -113434.3478 1103.4654 0.9136 0.0000 35264.6365 -53301.0328 308.9668 -88565.6692 -53113.8219 307.7102 -12633.8739 -363.4671 455990.7795 -23.9472 -26.0849 SMD 3001000 -22.9841 -6.71675 -23.8615 0 0 -53.5358 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3001000 -11165.1 -147.702 -284.068 -147.702 -11308.8 -22.5976 -260.577 -20.4799 -12900 GPRESSURE: 3001000 971.992 -59.9666 -103.66 -29.2451 867.136 -172.759 -116.752 -31.4644 -576.532 PRESSAVG: 3001000 862.993 68.8544 -58.3079 68.8544 391.764 -42.1329 -38.4946 -35.1604 -1247.96 GPRESSAVG: 3001000 855.197 78.6721 -49.4495 62.0494 391.303 -31.7344 -34.5026 -39.9875 -1249.06 TIMING: 3001000 CPU: 69817.2, 0.0232282/step Wall: 69817.2, 0.0232282/step, 19.3503 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3001000 6351.8728 12111.0742 4966.7039 247.2818 -113516.6896 1187.5482 2.2064 0.0000 35328.9376 -53321.0647 309.5302 -88650.0023 -53134.0319 308.7672 -11791.3048 420.8653 454374.8360 2.2652 -0.8551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3001000 WRITING COORDINATES TO DCD FILE AT STEP 3001000 WRITING COORDINATES TO RESTART FILE AT STEP 3001000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3001000 FINISHED WRITING RESTART VELOCITIES SMD 3001100 -23.0125 -6.81167 -23.7549 0 0 -61.0098 PRESSURE: 3001100 -11328.3 -172.438 203.99 -172.438 -12207.4 -25.3729 231.081 -21.5644 -13900.2 GPRESSURE: 3001100 357.367 -164.384 96.0909 -73.8814 -150.919 -9.00666 103.614 204.928 -1771.79 PRESSAVG: 3001100 793.26 63.2844 56.5772 63.2844 495.348 -64.7817 82.3389 -59.7326 -1249.88 GPRESSAVG: 3001100 798.844 60.0066 50.7077 77.1162 498.376 -74.1319 81.2406 -57.4516 -1255.14 ENERGY: 3001100 6314.9123 12296.7353 4958.6613 262.5761 -113484.5364 1136.0200 1.8947 0.0000 35242.7730 -53270.9637 308.7753 -88513.7367 -53084.4209 308.9145 -12478.6558 -521.7798 456132.0558 12.9103 14.0249 SMD 3001200 -23.5047 -7.25094 -23.5389 0 0 -76.0869 PRESSURE: 3001200 -10686.4 -424.845 151.66 -424.845 -11543.6 26.3555 179.858 28.7077 -13031.4 GPRESSURE: 3001200 1235.75 -229.711 236.53 -262.006 729.025 192.925 35.8119 70.6512 -854.428 PRESSAVG: 3001200 855.492 -64.9037 86.2788 -64.9037 451.725 -67.272 117.726 -65.7912 -1318.54 GPRESSAVG: 3001200 864.219 -70.7236 92.7714 -70.0084 454.083 -63.5815 108.374 -69.5381 -1315.77 ENERGY: 3001200 6265.0727 12178.3365 5004.1557 260.8670 -113305.3628 1212.1689 1.5614 0.0000 35193.5233 -53189.6773 308.3438 -88383.2006 -53003.2573 308.7868 -11753.7817 370.1147 455055.6412 -3.7747 0.8448 SMD 3001300 -23.4507 -6.93871 -23.7854 0 0 -59.0325 PRESSURE: 3001300 -11796.7 -325.091 84.3655 -325.091 -11497.2 70.9303 114.205 65.9732 -13522 GPRESSURE: 3001300 596.293 25.5635 74.3439 -320.493 862.423 -89.1424 180.35 27.2954 -1098.97 PRESSAVG: 3001300 893.696 -25.7444 101.467 -25.7444 432.8 -59.4057 127.947 -62.7683 -1312.09 GPRESSAVG: 3001300 893.826 -23.4764 100.466 -25.4002 430.664 -65.2078 126.741 -56.3547 -1309.1 ENERGY: 3001300 6337.7184 12193.1004 5007.0822 248.9326 -113421.3013 1253.8449 2.3203 0.0000 35159.8496 -53218.4528 308.0487 -88378.3024 -53040.0826 308.7343 -12271.9550 119.9164 455113.2317 4.8014 5.1284 SMD 3001400 -23.4754 -6.96635 -23.8238 0 0 -56.4337 PRESSURE: 3001400 -11166.7 -302.678 522.558 -302.678 -12375.8 332.668 542.827 336.203 -13438.5 GPRESSURE: 3001400 804.829 -85.101 299.649 -173.559 -17.9843 325.18 217.948 335.891 -1185.64 PRESSAVG: 3001400 924.022 -3.63576 163.182 -3.63576 395.098 28.178 186.467 24.2192 -1311.99 GPRESSAVG: 3001400 916.52 -2.4155 156.453 -1.01884 399.379 36.3998 193.877 26.7599 -1317.65 ENERGY: 3001400 6453.1702 12078.5467 5021.6884 260.1893 -113181.7856 1096.7570 1.4712 0.0000 35188.8526 -53081.1102 308.3028 -88269.9628 -52898.4929 308.4585 -12327.0203 -132.9325 456099.3729 2.3765 -0.5820 SMD 3001500 -23.5084 -6.53654 -23.842 0 0 -55.2389 PRESSURE: 3001500 -11414.4 -294.702 544.681 -294.702 -11784.4 290.21 566.11 296.621 -13360.5 GPRESSURE: 3001500 1035.49 -229.091 368.022 -249.67 508.32 150.991 324.393 47.1228 -1433.3 PRESSAVG: 3001500 977.94 -59.0867 364.056 -59.0867 401.657 143.449 385.019 147.302 -1319.44 GPRESSAVG: 3001500 981.448 -62.2941 363.931 -71.2671 393.906 141.368 385.122 140.255 -1316.09 ENERGY: 3001500 6395.2988 12212.7274 4996.6338 280.8991 -113268.2338 1216.8971 1.5435 0.0000 35080.6786 -53083.5555 307.3551 -88164.2341 -52900.7943 308.5157 -12186.4607 36.8371 455739.6367 20.0526 19.7541 SMD 3001600 -23.3969 -6.32326 -24.0314 0 0 -42.1441 PRESSURE: 3001600 -11545.3 223.927 377.675 223.927 -11802.2 137.352 393.758 156.281 -13359.4 GPRESSURE: 3001600 733.738 167.494 125.176 161.734 714.661 38.6506 176.99 102.953 -1306.57 PRESSAVG: 3001600 941.411 -11.2987 173.261 -11.2987 470.182 -13.8945 192.501 -1.5876 -1367.56 GPRESSAVG: 3001600 938.8 -13.0303 177.957 -6.13204 472.584 -19.3668 186.544 0.33423 -1368.72 ENERGY: 3001600 6373.4059 12171.1808 5004.6646 250.9114 -113352.5319 1253.9467 1.8016 0.0000 35265.5814 -53031.0396 308.9751 -88296.6210 -52854.1958 308.4571 -12235.6232 47.2750 457220.7195 14.6772 14.2231 SMD 3001700 -23.4542 -6.84746 -24.2413 0 0 -27.631 PRESSURE: 3001700 -10906.3 116.808 477.237 116.808 -11110.3 -102.295 486.54 -87.1679 -13390.4 GPRESSURE: 3001700 951.132 -117.976 453.655 -135.581 846.109 22.4423 345.217 -4.00439 -1365.7 PRESSAVG: 3001700 886.81 -29.0311 218.9 -29.0311 449.965 93.0565 232.583 107.799 -1334.97 GPRESSAVG: 3001700 881.034 -29.3474 208.091 -26.7996 440.362 101.733 243.647 106.468 -1334.6 ENERGY: 3001700 6393.6999 12150.0267 5054.8096 255.7335 -113538.0556 1363.6093 1.7954 0.0000 35305.7187 -53012.6625 309.3267 -88318.3812 -52827.3480 309.5098 -11802.3023 143.8471 457086.1976 0.6032 -4.4030 SMD 3001800 -22.9551 -7.21327 -24.504 0 0 -9.4503 PRESSURE: 3001800 -10763.4 -213.416 286.552 -213.416 -11779 274.612 288.585 287.321 -13156.8 GPRESSURE: 3001800 985.984 -278.753 236.643 -177.096 -116.288 152.405 263.206 208.891 -1352.17 PRESSAVG: 3001800 986.685 -4.66856 150.347 -4.66856 317.869 91.1422 158.202 103.916 -1333.53 GPRESSAVG: 3001800 986.984 -3.68851 155.56 1.88726 321.051 81.0883 150.002 103.312 -1329.78 ENERGY: 3001800 6380.0371 12222.0793 5056.8175 244.2782 -113503.0470 1347.8715 1.4378 0.0000 35159.8336 -53090.6920 308.0486 -88250.5256 -52902.1567 309.2649 -11899.7528 -160.8233 457228.3118 -9.6569 -7.2477 SMD 3001900 -22.8094 -7.17936 -24.5551 0 0 -5.96922 PRESSURE: 3001900 -11165.4 -5.3412 -58.6067 -5.3412 -11871.6 107.611 -51.7603 125.721 -13423.8 GPRESSURE: 3001900 903.782 -209.918 -73.643 -210.266 214.909 80.8785 22.6067 85.1138 -1187.57 PRESSAVG: 3001900 936.497 -26.3427 28.948 -26.3427 318.777 72.8603 31.5087 86.4973 -1341.74 GPRESSAVG: 3001900 944.919 -16.5948 27.6433 -26.4051 328.156 82.7026 46.5558 91.3017 -1339.02 ENERGY: 3001900 6284.4649 12368.6254 5003.2840 226.0400 -113314.0968 1172.5822 2.0791 0.0000 35183.8415 -53073.1797 308.2589 -88257.0212 -52885.0909 308.9312 -12153.6059 -22.9583 456620.3985 -28.8233 -21.9829 SMD 3002000 -22.8511 -6.87548 -24.3969 0 0 -17.0266 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3002000 -11064.9 -387.317 -49.9208 -387.317 -11903.7 67.5612 -39.9461 80.3119 -13458.3 GPRESSURE: 3002000 921.841 -80.0891 27.357 -441.722 187.08 143.17 -88.905 137.503 -1331.65 PRESSAVG: 3002000 911.496 -81.6998 8.79261 -81.6998 391.865 51.0989 18.3231 68.044 -1233.19 GPRESSAVG: 3002000 905.635 -90.0499 14.6374 -81.0685 388.825 45.0123 11.6444 66.3388 -1238.9 TIMING: 3002000 CPU: 69840.3, 0.0231429/step Wall: 69840.3, 0.0231429/step, 19.2729 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3002000 6371.1883 12279.2741 5033.2686 246.3213 -113291.5131 1147.1828 2.2184 0.0000 35133.0743 -53078.9852 307.8141 -88212.0595 -52896.7591 308.8379 -12142.2748 -74.2422 457349.7328 23.3892 18.5206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3002000 WRITING COORDINATES TO DCD FILE AT STEP 3002000 WRITING COORDINATES TO RESTART FILE AT STEP 3002000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3002000 FINISHED WRITING RESTART VELOCITIES SMD 3002100 -22.7763 -7.30534 -24.3329 0 0 -21.5446 PRESSURE: 3002100 -11242.1 -603.296 206.056 -603.296 -12273.4 58.2831 207.91 65.7064 -13969.1 GPRESSURE: 3002100 631.386 -257.006 222.324 -294.166 243.037 80.7278 165.889 -30.3705 -1479.25 PRESSAVG: 3002100 855.523 -180.851 102.986 -180.851 445.033 104.349 108.426 111.003 -1331.01 GPRESSAVG: 3002100 856.754 -171.973 101.794 -173.083 449.443 105.2 104.84 108.644 -1327.18 ENERGY: 3002100 6375.1597 12295.2125 5015.5178 265.1611 -113685.5645 1461.5759 0.9991 0.0000 35223.2015 -53048.7369 308.6038 -88271.9384 -52857.0810 309.0548 -12494.8751 -201.6085 457186.2601 -10.1518 -6.9958 SMD 3002200 -23.1312 -7.15713 -24.3253 0 0 -22.1444 PRESSURE: 3002200 -11193.8 -161.27 224.37 -161.27 -11979.1 396.832 234.021 414.004 -12977.6 GPRESSURE: 3002200 893.08 -96.3195 234.072 -133.983 484.869 339.462 267.717 221.739 -675.842 PRESSAVG: 3002200 768.899 -47.6429 65.0214 -47.6429 369.299 87.1492 68.5267 100.23 -1209.08 GPRESSAVG: 3002200 775.35 -49.3557 68.1936 -52.403 371.465 82.6048 58.3713 101.231 -1207.32 ENERGY: 3002200 6354.4332 12265.9815 5016.9729 228.4711 -113474.5949 1293.1555 1.6926 0.0000 35308.9980 -53004.8901 309.3555 -88313.8880 -52818.8342 309.4700 -12050.1738 234.0356 456754.1853 -23.6276 -20.1673 SMD 3002300 -23.1361 -6.96214 -24.1859 0 0 -31.8963 PRESSURE: 3002300 -11482.3 -161.57 46.5395 -161.57 -12496 -30.4383 68.0397 -14.8055 -13570.4 GPRESSURE: 3002300 610.457 -113.801 117.302 -58.612 88.2956 90.09 -121.71 -43.2358 -1467.99 PRESSAVG: 3002300 859.654 -81.4027 148.3 -81.4027 412.625 120.69 164.94 136.117 -1194.26 GPRESSAVG: 3002300 855.891 -80.3891 151.796 -92.1575 408.052 141.049 167.292 133.061 -1195.29 ENERGY: 3002300 6421.4435 12283.0782 5052.0619 256.0097 -113409.0070 1138.4839 2.2607 0.0000 35271.7227 -52983.9465 309.0289 -88255.6691 -52802.8507 309.1112 -12516.2334 -256.4137 456181.6078 26.0061 22.8841 SMD 3002400 -23.0078 -7.15557 -24.0705 0 0 -39.9826 PRESSURE: 3002400 -10842.1 -324.516 370.192 -324.516 -12209.4 270.492 385.779 278.811 -14055.3 GPRESSURE: 3002400 1343.75 -245.703 288.477 -15.9526 381.014 223.133 148.434 115.657 -1586.5 PRESSAVG: 3002400 883.804 -166.799 81.3149 -166.799 291.473 26.2514 96.2376 37.8472 -1244.8 GPRESSAVG: 3002400 890.141 -161.593 73.4597 -167.429 284.994 17.771 96.9432 36.4801 -1260.45 ENERGY: 3002400 6408.6841 12302.1252 5026.5602 243.9536 -113584.5385 1322.4990 2.4682 0.0000 35283.0137 -52995.2346 309.1278 -88278.2483 -52812.1820 309.3010 -12368.9178 46.0866 456099.9078 -23.1731 -28.4374 SMD 3002500 -22.9998 -6.91594 -23.8107 0 0 -58.1019 PRESSURE: 3002500 -11443.3 75.1788 -107.168 75.1788 -12741.4 266.633 -102.015 275.313 -13961.9 GPRESSURE: 3002500 725.407 78.2318 129.537 -58.9698 -468.185 236.101 -9.53843 274.214 -1622.67 PRESSAVG: 3002500 861.272 -99.1735 75.4615 -99.1735 300.358 36.9608 85.8969 47.3749 -1196.52 GPRESSAVG: 3002500 858.516 -110.671 91.1672 -91.8108 295.444 34.2896 89.1694 46.5681 -1179.52 ENERGY: 3002500 6337.9275 12224.4737 5057.9384 254.9077 -113538.5248 1235.9276 3.6709 0.0000 35436.2159 -52987.4630 310.4701 -88423.6789 -52799.5641 309.5552 -12715.5564 -455.1499 456343.8073 -11.6304 -8.5185 SMD 3002600 -22.9337 -6.7525 -23.7698 0 0 -61.0165 PRESSURE: 3002600 -11637.3 -58.5675 5.24159 -58.5675 -11405.5 122.111 17.8174 140.88 -13405.8 GPRESSURE: 3002600 628.212 -97.01 50.2252 -66.7649 720.509 254.854 37.0913 162.563 -1099.24 PRESSAVG: 3002600 787.8 -64.6349 42.4377 -64.6349 347.157 46.3207 46.9838 63.3743 -1148 GPRESSAVG: 3002600 783.664 -59.4362 35.7949 -73.7546 360.484 43.1023 48.6129 78.2642 -1153.61 ENERGY: 3002600 6350.2142 12375.0298 5050.9940 243.3355 -113570.9002 1306.8962 3.7529 0.0000 35205.1113 -53035.5662 308.4453 -88240.6776 -52852.0176 309.0961 -12149.5582 83.1606 456229.3331 -4.3492 -3.1557 SMD 3002700 -23.3466 -6.66957 -23.823 0 0 -57.3913 PRESSURE: 3002700 -10899.3 -346.191 -187.845 -346.191 -11467.4 96.9963 -178.332 114.163 -12794.6 GPRESSURE: 3002700 1255.58 -294.669 -61.1447 -222.7 829.741 380.409 -89.0615 339.888 -518.891 PRESSAVG: 3002700 794.363 -83.4224 83.5601 -83.4224 439.299 126.091 97.8954 144.028 -1270.24 GPRESSAVG: 3002700 798.96 -84.4168 66.2505 -73.602 432.438 132.638 97.2435 133.658 -1267.69 ENERGY: 3002700 6311.1392 12261.5596 5050.8303 263.4046 -113834.6148 1605.2985 1.2460 0.0000 35195.9325 -53145.2041 308.3649 -88341.1366 -52957.3787 308.7406 -11720.4163 522.1418 456048.8960 -12.1919 -12.0962 SMD 3002800 -23.8049 -6.57526 -24.1763 0 0 -32.9101 PRESSURE: 3002800 -11673.3 -330.512 226.575 -330.512 -11975.9 206.055 230.408 220.301 -13547.1 GPRESSURE: 3002800 364.749 -98.1606 294 -243.341 126.969 272.081 209.498 88.1756 -1390.04 PRESSAVG: 3002800 718.123 -189.099 148.992 -189.099 392.403 156.634 155.445 169.2 -1178.64 GPRESSAVG: 3002800 711.956 -187.576 148.632 -193.78 390.353 149.93 147.138 164.048 -1179.23 ENERGY: 3002800 6266.8830 12285.0749 5067.8827 243.4434 -113677.1053 1425.6395 0.6151 0.0000 35237.2999 -53150.2667 308.7273 -88387.5666 -52963.0531 308.7758 -12398.7859 -299.4395 455747.9325 -22.7052 -25.6413 SMD 3002900 -23.47 -6.80702 -23.7298 0 0 -64.0008 PRESSURE: 3002900 -11247.3 -563.133 295.289 -563.133 -11581.1 294.661 308.984 310.104 -12856.2 GPRESSURE: 3002900 870.46 -234.136 196.919 -313.052 402.91 179.944 261.5 350.434 -923.644 PRESSAVG: 3002900 620.774 -59.427 120.858 -59.427 517.446 69.7268 128.234 84.5968 -1146.81 GPRESSAVG: 3002900 622.48 -61.462 135.671 -54.4285 514.654 65.1198 138.916 85.1348 -1147.35 ENERGY: 3002900 6404.5726 12224.0196 5015.7500 251.9801 -113482.1097 1124.6962 1.1506 0.0000 35227.7894 -53232.1513 308.6440 -88459.9407 -53048.0634 308.5669 -11894.8766 116.5753 456142.3847 -2.8618 -3.4046 SMD 3003000 -22.7345 -6.58032 -23.2902 0 0 -94.6178 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3003000 -11290.5 -156.898 344.533 -156.898 -11796.1 73.5091 365.919 90.8879 -13043.7 GPRESSURE: 3003000 1061.82 -287.494 9.9411 -80.6168 385.378 -32.1736 8.50442 -219.357 -999.277 PRESSAVG: 3003000 795.527 -67.6309 92.2993 -67.6309 346.575 74.1472 108.633 91.202 -1071.04 GPRESSAVG: 3003000 798.713 -71.3738 95.8405 -74.3871 354.386 78.9788 97.5018 93.8876 -1075.56 TIMING: 3003000 CPU: 69863.6, 0.0232391/step Wall: 69863.6, 0.0232391/step, 19.3466 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3003000 6533.8670 12212.2769 5026.2750 271.8858 -113696.3454 1414.9778 1.8296 0.0000 34985.6148 -53249.6185 306.5222 -88235.2332 -53067.8853 308.5196 -12043.4365 149.3085 456666.0733 23.6859 25.8460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3003000 WRITING COORDINATES TO DCD FILE AT STEP 3003000 WRITING COORDINATES TO RESTART FILE AT STEP 3003000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3003000 FINISHED WRITING RESTART VELOCITIES SMD 3003100 -22.7577 -7.20588 -23.1706 0 0 -102.993 PRESSURE: 3003100 -11282.1 147.594 407.492 147.594 -11837.1 -12.8539 434.804 -3.15078 -12967.5 GPRESSURE: 3003100 1185.47 202.714 204.608 40.5408 469.971 -106.55 403.748 35.5772 -1021.13 PRESSAVG: 3003100 766.324 -127.859 149.798 -127.859 318.812 106.768 175.279 120.099 -1173.2 GPRESSAVG: 3003100 768.986 -129.178 138.881 -134.788 319.849 104.383 177.171 118.927 -1170.37 ENERGY: 3003100 6362.6011 12091.2562 4974.5779 243.3327 -113818.9974 1502.7997 2.7322 0.0000 35435.9387 -53205.7588 310.4677 -88641.6975 -53012.6892 308.2464 -12028.8951 211.4400 456152.6205 -29.3544 -27.1796 SMD 3003200 -23.0616 -6.63458 -23.6875 0 0 -67.1508 PRESSURE: 3003200 -11505 103.88 -214.9 103.88 -11584.3 -194.09 -188.471 -188.709 -13572.3 GPRESSURE: 3003200 685.823 -8.14898 -21.8241 36.599 448.212 -245.072 116.475 -160.835 -1421.06 PRESSAVG: 3003200 849.518 -103.257 -5.34624 -103.257 491.611 45.4495 24.4597 51.9288 -1252.77 GPRESSAVG: 3003200 840.811 -103.741 -1.03716 -86.7026 483.726 47.7162 42.3281 43.6963 -1248.78 ENERGY: 3003200 6386.0577 12350.7511 4988.3506 250.1627 -113697.1217 1332.8274 2.4101 0.0000 35134.6757 -53251.8862 307.8282 -88386.5620 -53070.6794 308.9048 -12220.4988 -95.6766 455488.6256 29.4515 25.2514 SMD 3003300 -22.9677 -6.76154 -24.11 0 0 -37.8673 PRESSURE: 3003300 -11467.5 -122.946 91.9878 -122.946 -11508.1 129.893 114.946 138.346 -13445.5 GPRESSURE: 3003300 737.875 -115.891 216.925 -70.5404 382.066 -131.944 101.021 88.7556 -1512.57 PRESSAVG: 3003300 716.163 -111.128 155.37 -111.128 443.255 92.9307 180.87 98.7412 -1177.24 GPRESSAVG: 3003300 721.843 -107.489 164.676 -124.36 448.56 83.5979 176.27 109.209 -1178.28 ENERGY: 3003300 6395.4946 12232.5264 5021.4123 262.4704 -113143.4275 974.0483 2.6969 0.0000 35030.1908 -53224.5878 306.9127 -88254.7786 -53040.2723 308.8999 -12140.3348 -130.8755 456373.1914 -5.9409 -2.6245 SMD 3003400 -23.2186 -6.54178 -24.4519 0 0 -14.1838 PRESSURE: 3003400 -11331 -391.056 259.161 -391.056 -11386.2 208.267 277.675 210.356 -13161.7 GPRESSURE: 3003400 900.922 -253.587 321.916 -327.667 787.059 57.1289 326.23 62.8387 -798.55 PRESSAVG: 3003400 670.121 -63.6945 140.118 -63.6945 484.024 4.06753 159.711 9.24212 -1181.85 GPRESSAVG: 3003400 673.662 -55.3053 131.522 -70.4778 488.21 6.11803 149.894 8.82546 -1181.31 ENERGY: 3003400 6380.9290 12306.5147 5097.4551 247.7481 -113601.4784 1390.0029 2.5724 0.0000 34916.9741 -53259.2820 305.9208 -88176.2561 -53073.8943 307.7121 -11959.6461 296.4770 455171.9408 -9.2368 -6.4795 SMD 3003500 -23.1627 -6.82664 -24.8843 0 -0 15.7892 PRESSURE: 3003500 -12026.8 77.3667 431.418 77.3667 -12351.3 148.37 449.494 153.826 -14062.4 GPRESSURE: 3003500 162.641 -46.5167 576.804 -117.894 -65.8375 61.0873 540.585 -83.6442 -1764.14 PRESSAVG: 3003500 678.183 -46.363 81.3744 -46.363 532.434 96.9288 99.1856 104.427 -1234.74 GPRESSAVG: 3003500 674.187 -55.0633 85.9263 -34.5861 524.933 97.4492 100.123 105.136 -1232.84 ENERGY: 3003500 6420.7017 12158.7120 4967.9165 246.1430 -113323.0058 1061.2909 1.6297 0.0000 35285.3452 -53181.2668 309.1482 -88466.6120 -53001.4571 307.8674 -12813.5144 -555.7783 456306.8851 -8.0397 -11.2407 SMD 3003600 -23.348 -6.51971 -24.9013 0 -0 16.9057 PRESSURE: 3003600 -11355.7 -222.255 142.416 -222.255 -11750.5 132.319 160.72 138.584 -13082.6 GPRESSURE: 3003600 845.508 -225.322 -17.6954 -223.937 712.741 183.429 105.803 -18.7054 -1162.91 PRESSAVG: 3003600 741.93 -194.243 71.9322 -194.243 394.923 110.491 88.5975 114.757 -1204.06 GPRESSAVG: 3003600 745.631 -198.469 70.78 -196.374 400.896 111.139 88.1637 117.448 -1215.62 ENERGY: 3003600 6214.5987 12283.7218 5018.5051 250.1086 -113360.3362 1108.5262 0.8401 0.0000 35230.7327 -53253.3031 308.6698 -88484.0358 -53060.4758 307.8545 -12062.9620 131.7789 455521.1510 -22.4020 -23.0311 SMD 3003700 -23.2507 -6.57736 -24.4417 0 0 -15.0945 PRESSURE: 3003700 -12027.5 -144.029 60.8328 -144.029 -11834.5 16.1952 85.3158 22.5114 -13394.5 GPRESSURE: 3003700 412.598 -173.828 -6.50278 -163.761 453.986 -32.4866 61.8942 -34.2333 -1337.58 PRESSAVG: 3003700 686.281 -179.905 -31.5114 -179.905 408.686 100.657 -7.02387 105.728 -1190.51 GPRESSAVG: 3003700 690.205 -169.387 -34.5216 -180.765 413.45 103.126 -4.7556 103.408 -1190.34 ENERGY: 3003700 6350.6590 12327.0086 5038.4836 265.0853 -113432.7069 1164.7820 1.2539 0.0000 35067.4096 -53218.0249 307.2388 -88285.4345 -53040.1048 308.1907 -12418.8165 -156.9983 455291.6243 -31.8490 -28.8950 SMD 3003800 -23.2652 -6.54092 -24.0921 0 0 -39.4576 PRESSURE: 3003800 -11585.6 -345.547 -148.8 -345.547 -11920.8 282.861 -122.435 280.475 -13657.9 GPRESSURE: 3003800 972.477 -340.763 -146.12 -201.906 389.947 89.6041 -257.023 177.841 -1363.39 PRESSAVG: 3003800 775.822 -143.34 70.7606 -143.34 405.707 68.4678 95.8797 72.7465 -1233.33 GPRESSAVG: 3003800 776.465 -153.012 76.712 -131.972 402.206 67.1492 96.2753 75.6725 -1225.92 ENERGY: 3003800 6333.0405 12340.0947 5045.1015 258.5061 -113237.3371 1050.8252 1.3385 0.0000 34991.1175 -53217.3130 306.5704 -88208.4305 -53032.6944 307.8775 -12388.0946 -0.3235 455423.7402 -17.2680 -15.7483 SMD 3003900 -23.4404 -6.47268 -24.0819 0 0 -40.2326 PRESSURE: 3003900 -11658.9 -355.716 313.867 -355.716 -12003.5 -31.3368 344.494 -27.6312 -13587.7 GPRESSURE: 3003900 844.769 -153.362 46.7835 -116.722 557.282 -110.315 132.822 161.081 -1381.06 PRESSAVG: 3003900 760.337 -115.088 106.021 -115.088 496.847 123.716 134.427 123.836 -1270.98 GPRESSAVG: 3003900 754.023 -105.002 101.769 -127.888 497.805 115.343 128.001 127.53 -1279.3 ENERGY: 3003900 6393.6762 12183.7795 5077.4393 241.7694 -113709.7902 1427.0718 3.0180 0.0000 35086.6831 -53296.3530 307.4077 -88383.0361 -53105.5713 308.1754 -12416.6942 6.9960 455239.4196 -4.5972 -9.1565 SMD 3004000 -23.2803 -6.15407 -24.425 0 0 -16.4639 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3004000 -11743.6 -205.337 284.308 -205.337 -11827.9 75.0484 311.238 71.5524 -12939 GPRESSURE: 3004000 654.27 -59.2567 252.105 81.224 226.959 97.7793 307.186 97.7134 -1178.11 PRESSAVG: 3004000 668.19 -139.933 -80.4724 -139.933 470.421 43.0008 -52.2758 43.7529 -1124.24 GPRESSAVG: 3004000 665.53 -138.13 -79.8938 -139.792 463.755 54.9632 -46.4755 41.8232 -1117.68 TIMING: 3004000 CPU: 69886.9, 0.0232845/step Wall: 69886.9, 0.0232845/step, 19.3779 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3004000 6334.4667 12179.2348 4974.6461 238.8831 -113336.9073 1161.6788 1.7743 0.0000 35238.9828 -53207.2407 308.7421 -88446.2236 -53017.5428 308.3578 -12170.1696 -98.9603 457383.5962 4.7899 3.8689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3004000 WRITING COORDINATES TO DCD FILE AT STEP 3004000 WRITING COORDINATES TO RESTART FILE AT STEP 3004000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3004000 FINISHED WRITING RESTART VELOCITIES SMD 3004100 -23.4246 -6.35547 -24.2641 0 0 -27.715 PRESSURE: 3004100 -11864.2 -139.954 -108.72 -139.954 -11984.3 243.339 -92.8868 232.319 -13019.5 GPRESSURE: 3004100 686.824 3.74341 77.3588 -52.0108 461.003 259.019 -42.9147 350.49 -1107.84 PRESSAVG: 3004100 658.21 -91.5135 5.2191 -91.5135 404.019 72.5313 22.2821 62.1294 -1113.74 GPRESSAVG: 3004100 663.803 -103.328 14.4474 -84.2614 406.015 74.8382 31.9626 66.5903 -1122.11 ENERGY: 3004100 6423.7064 12285.6792 5006.5563 257.3468 -113746.1968 1401.2305 1.2217 0.0000 35149.5064 -53220.9495 307.9581 -88370.4559 -53039.4960 309.0316 -12289.3316 13.3286 456126.5904 -17.1705 -17.4301 SMD 3004200 -23.3646 -6.46148 -24.1935 0 0 -32.6874 PRESSURE: 3004200 -11892 -266.236 -186.858 -266.236 -11857.3 -161.399 -184.787 -165.952 -12845.8 GPRESSURE: 3004200 706.871 -267.843 -253.892 -246.86 539.528 10.6206 -351.865 10.1042 -662.795 PRESSAVG: 3004200 680.531 -69.2405 -69.7369 -69.2405 541.982 109.63 -63.4136 100.591 -1193.37 GPRESSAVG: 3004200 676.385 -70.4596 -63.4169 -77.677 543.49 104.256 -84.2128 94.5821 -1191.41 ENERGY: 3004200 6375.6953 12355.5939 5020.7885 234.3747 -113638.1859 1228.4651 0.9905 0.0000 35140.1445 -53282.1333 307.8761 -88422.2778 -53100.1300 308.1449 -12198.3843 194.5349 456210.5727 9.7127 9.4893 LDB: ============= START OF LOAD BALANCING ============== 69936 LDB: ============== END OF LOAD BALANCING =============== 69936 SMD 3004300 -23.4492 -6.46976 -23.8529 0 0 -56.4205 PRESSURE: 3004300 -12166.5 -249.334 -61.7205 -249.334 -12430.2 -237.808 -51.8857 -248.381 -13865.8 GPRESSURE: 3004300 181.973 -284.994 -248.321 -168.218 -96.6566 13.278 -178.038 30.9905 -1521.04 PRESSAVG: 3004300 625.074 -93.2783 -57.5482 -93.2783 490.549 8.14215 -51.4819 1.23902 -1098.02 GPRESSAVG: 3004300 618.582 -87.3261 -72.5647 -98.2921 484.454 9.03683 -41.2296 -0.512618 -1095.11 ENERGY: 3004300 6493.2321 12210.8277 4967.1315 261.4838 -113414.0773 934.7126 1.0815 0.0000 35294.0027 -53251.6053 309.2241 -88545.6080 -53073.5962 308.5241 -12820.8610 -478.5753 455446.2660 5.8682 2.6408 LDB: ============= START OF LOAD BALANCING ============== 69938.3 LDB: TIME 69938.3 LOAD: AVG 1.54374 MAX 1.58353 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26244 LDB: TIME 69938.3 LOAD: AVG 1.54374 MAX 1.58353 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26244 LDB: ============== END OF LOAD BALANCING =============== 69938.3 SMD 3004400 -23.4123 -5.86768 -23.5996 0 0 -74.0919 PRESSURE: 3004400 -11390.9 141.565 -285.246 141.565 -11196 -91.755 -280.662 -99.0887 -12742.2 GPRESSURE: 3004400 878.232 -58.7772 -198.321 17.8515 935.307 55.3268 -314.895 48.8825 -622.684 PRESSAVG: 3004400 580.646 -94.8278 54.2981 -94.8278 522.27 119.36 61.1526 109.216 -1052.07 GPRESSAVG: 3004400 581.146 -88.5769 56.6379 -90.2415 522.521 124.321 67.283 109.746 -1055.11 ENERGY: 3004400 6388.1519 12217.6266 5041.3475 241.7219 -113590.0851 1445.8231 2.0151 0.0000 35030.3099 -53223.0893 306.9138 -88253.3991 -53041.8509 308.7825 -11776.3696 396.9512 454266.3373 16.9479 16.1849 SMD 3004500 -23.4635 -5.5924 -23.3547 0 0 -91.1747 PRESSURE: 3004500 -11592.6 131.337 295.345 131.337 -11663.5 -103.058 311.159 -114.386 -12886.9 GPRESSURE: 3004500 368.211 85.0693 50.6988 117.413 334.01 33.1053 30.3892 57.6365 -994.166 PRESSAVG: 3004500 672.365 -72.9541 91.9732 -72.9541 344.793 -8.91617 100.055 -18.4548 -1095.69 GPRESSAVG: 3004500 685.484 -85.8068 98.709 -65.5925 345.938 -19.8126 97.7928 -13.1026 -1100.77 ENERGY: 3004500 6333.0866 12241.7074 5083.3987 241.2180 -113301.8232 996.7918 2.2835 0.0000 35071.8995 -53331.4377 307.2782 -88403.3372 -53146.0099 307.6747 -12047.6851 -97.3148 455579.7375 -26.1770 -23.1174 SMD 3004600 -23.2454 -5.76798 -23.247 0 0 -98.729 PRESSURE: 3004600 -11546.3 -126.06 427.447 -126.06 -11849.4 174.534 446.314 155.943 -13885 GPRESSURE: 3004600 368.284 -146.565 322.085 -157.024 582.482 136.546 206.853 76.398 -1705.73 PRESSAVG: 3004600 659.346 -59.215 133.608 -59.215 592.282 106.207 152.054 91.7582 -1271.03 GPRESSAVG: 3004600 659.144 -54.7715 126.028 -71.1332 601.709 105.438 139.121 92.0346 -1263.35 ENERGY: 3004600 6362.0663 12209.5282 4958.1962 265.9920 -113498.7604 1151.2940 4.2223 0.0000 35225.7285 -53321.7330 308.6259 -88547.4615 -53131.4117 307.4666 -12426.9008 -251.6556 455023.5000 -6.4680 -0.8309 SMD 3004700 -22.7906 -6.17312 -23.4494 0 0 -84.7358 PRESSURE: 3004700 -11120.5 306.639 411.993 306.639 -11342.5 300.042 426.093 284.61 -12985.2 GPRESSURE: 3004700 1048.44 -15.4881 180.541 54.7112 976.62 212.466 288.489 180.089 -865.656 PRESSAVG: 3004700 744.708 64.8409 88.5097 64.8409 494.633 50.7142 105.824 34.2387 -1257.1 GPRESSAVG: 3004700 740.442 61.121 88.9886 74.9394 485.53 56.1683 111.18 28.0203 -1245.17 ENERGY: 3004700 6353.9843 12146.9751 4936.2304 232.3137 -113440.7841 1131.7001 3.9382 0.0000 35321.7560 -53313.8863 309.4673 -88635.6422 -53128.7350 308.6660 -11816.0509 386.4688 454864.6250 -5.9192 -6.3989 SMD 3004800 -22.8328 -6.26823 -24.0527 0 0 -42.8867 PRESSURE: 3004800 -11956.2 283.832 428.191 283.832 -11802.4 262.931 423.686 248.94 -13514 GPRESSURE: 3004800 423.367 -55.6367 279.633 33.7709 358.686 294.848 322.231 210.317 -1391.8 PRESSAVG: 3004800 778.252 -85.6144 117.864 -85.6144 326.624 82.3712 121.562 66.1416 -1225.58 GPRESSAVG: 3004800 782.741 -87.6831 116.508 -89.0388 332.597 82.9214 117.466 64.2291 -1240.68 ENERGY: 3004800 6332.6287 12255.4143 4976.2774 250.1624 -113397.6496 1172.2968 2.5611 0.0000 35071.4047 -53336.9043 307.2738 -88408.3090 -53144.7176 307.9925 -12424.2208 -203.2499 455078.9985 -40.2329 -41.7819 SMD 3004900 -23.0723 -6.3634 -23.8664 0 0 -55.9012 PRESSURE: 3004900 -11453.7 -260.781 302.782 -260.781 -12499.9 377.371 301.063 371.703 -13643.9 GPRESSURE: 3004900 801.802 -246.744 173.234 -326.749 36.8303 189.959 272.839 440.2 -1270.86 PRESSAVG: 3004900 859.084 -2.38768 114.809 -2.38768 249.784 46.0446 108.044 36.7093 -1165.06 GPRESSAVG: 3004900 851.339 8.45703 115.46 2.67456 244.448 37.0191 111.851 39.4338 -1163.49 ENERGY: 3004900 6425.7502 12123.0402 5004.4811 254.1547 -113171.9662 1081.7109 1.1214 0.0000 34928.0410 -53353.6668 306.0178 -88281.7077 -53171.3594 306.9815 -12532.5051 -144.0748 455356.8582 -18.7322 -22.5681 SMD 3005000 -23.1827 -6.12769 -23.2678 0 0 -97.5646 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3005000 -11479.6 401.01 -27.7973 401.01 -11939.6 530.018 -27.4542 512.087 -13160.4 GPRESSURE: 3005000 961.907 238.706 -68.4139 77.6165 417.855 309.108 55.8275 265.462 -800.66 PRESSAVG: 3005000 934.545 -92.5408 12.2859 -92.5408 261.278 8.31036 12.3882 1.12001 -1218.51 GPRESSAVG: 3005000 934.138 -85.7918 13.7686 -99.1663 254.486 9.78901 27.2413 -3.52486 -1218.18 TIMING: 3005000 CPU: 69910.2, 0.0233135/step Wall: 69910.2, 0.0233135/step, 19.3956 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3005000 6441.5258 12225.1979 5006.6881 242.8856 -113639.9807 1209.6955 1.4666 0.0000 35140.8360 -53371.6852 307.8821 -88512.5212 -53185.0201 307.4893 -12193.1848 193.0339 454909.1010 -7.5618 -9.8533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3005000 WRITING COORDINATES TO DCD FILE AT STEP 3005000 WRITING COORDINATES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART VELOCITIES SMD 3005100 -22.6493 -6.53517 -23.307 0 0 -94.9075 PRESSURE: 3005100 -11932.5 -212.993 114.569 -212.993 -12280.3 368.101 104.108 349.005 -13582.8 GPRESSURE: 3005100 585.554 -149.749 61.0674 -238.145 106.641 163.771 143.805 166.729 -1225.54 PRESSAVG: 3005100 771.876 -67.43 -75.3803 -67.43 381.714 121.162 -81.3581 102.123 -1203.3 GPRESSAVG: 3005100 763.356 -78.3511 -79.3998 -66.4336 382.619 123.001 -90.1465 91.5594 -1196.22 ENERGY: 3005100 6433.0299 12171.6389 5000.2923 238.6868 -113425.1270 1203.3765 1.5230 0.0000 35133.0448 -53243.5348 307.8139 -88376.5796 -53058.0235 308.5228 -12598.4997 -177.7803 455638.1808 -16.5703 -16.7474 SMD 3005200 -22.5716 -6.40476 -23.7389 0 0 -64.9678 PRESSURE: 3005200 -11221.4 -256.193 226.587 -256.193 -11359.9 407.315 207.209 390.188 -12766.6 GPRESSURE: 3005200 832.224 -191.398 177.173 -215.911 392.823 378.725 -18.2659 274.009 -954.929 PRESSAVG: 3005200 707.041 -71.5142 63.3489 -71.5142 372.05 101.883 47.7053 78.3864 -965.599 GPRESSAVG: 3005200 711.13 -68.2775 63.5568 -66.5901 372.471 106.998 49.351 81.3876 -975.102 ENERGY: 3005200 6291.8363 12216.5600 4945.3890 264.9241 -113187.4098 1129.5286 3.3832 0.0000 35139.8399 -53195.9486 307.8734 -88335.7885 -53010.2876 308.1572 -11782.6374 90.0393 456363.2151 37.8304 36.1662 SMD 3005300 -22.8663 -6.37662 -23.892 0 0 -54.4004 PRESSURE: 3005300 -11020.8 -189.935 83.3475 -189.935 -11218 37.1527 71.226 19.7468 -13445.9 GPRESSURE: 3005300 687.427 -124.544 108.421 -71.9743 533.817 70.3052 -126.262 64.0457 -1293.57 PRESSAVG: 3005300 683.555 -47.6985 52.0281 -47.6985 416.972 34.4295 36.8006 17.9744 -1186.56 GPRESSAVG: 3005300 685.942 -53.6101 55.8407 -47.3971 421.143 35.3559 27.0439 21.8898 -1183.48 ENERGY: 3005300 6407.8654 12264.9332 4980.5266 246.4278 -113785.1415 1506.1337 1.4048 0.0000 35149.3436 -53228.5063 307.9567 -88377.8500 -53043.6167 308.2051 -11894.9106 -24.1095 456465.2532 -28.6785 -25.4648 SMD 3005400 -23.0456 -6.42064 -23.8345 0 0 -58.4637 PRESSURE: 3005400 -11050.4 -140.284 259.85 -140.284 -11885.9 -264.669 260.49 -283.996 -13080.2 GPRESSURE: 3005400 1046.99 -145.593 113.887 -176.252 421.999 -60.5414 366.805 -61.8474 -1155.37 PRESSAVG: 3005400 796.07 -70.8762 -6.61474 -70.8762 367.549 -41.9267 -12.2552 -59.8639 -1204.86 GPRESSAVG: 3005400 795.814 -66.5677 -6.36486 -82.744 372.176 -41.6526 -11.9132 -53.9483 -1194.56 ENERGY: 3005400 6342.3078 12223.9260 4992.1657 253.2335 -113493.0445 1334.2051 2.4296 0.0000 35135.4189 -53209.3580 307.8347 -88344.7769 -53021.2929 308.1836 -12005.5199 104.5381 456981.9185 -13.7472 -8.8562 SMD 3005500 -23.1639 -6.17014 -23.8014 0 0 -60.8383 PRESSURE: 3005500 -11735.3 146.68 28.4761 146.68 -11908.5 83.7038 35.0256 68.831 -13630.2 GPRESSURE: 3005500 375.57 80.7928 62.7399 16.5449 154.265 124.866 14.959 33.7355 -1546.69 PRESSAVG: 3005500 753.164 -50.4391 -3.89477 -50.4391 370.783 47.2652 1.44849 32.2949 -1169.36 GPRESSAVG: 3005500 750.292 -53.5229 -4.53607 -47.1897 371.603 48.931 2.45756 28.9693 -1171.55 ENERGY: 3005500 6381.4096 12223.4878 4969.5868 255.9404 -113216.4408 1060.3108 1.7406 0.0000 35154.9505 -53169.0142 308.0058 -88323.9647 -52979.8821 307.7947 -12424.6776 -338.9516 456967.0702 -15.1380 -16.5509 SMD 3005600 -23.5171 -6.16325 -23.3879 0 0 -89.6325 PRESSURE: 3005600 -11357.8 -173.472 -55.0102 -173.472 -11870.5 24.5545 -53.9604 7.53509 -13470.6 GPRESSURE: 3005600 850.547 24.4167 -18.4783 -130.426 393.418 0.625495 -180.771 -124.683 -1319.31 PRESSAVG: 3005600 786.658 -71.8016 106.63 -71.8016 455.453 68.9438 108.567 54.4524 -1144.29 GPRESSAVG: 3005600 787.485 -68.7794 110.785 -68.9317 451.451 65.4756 104.336 68.5715 -1144.06 ENERGY: 3005600 6405.2351 12212.3306 4995.4550 255.2012 -113339.7595 1196.4508 1.6583 0.0000 35155.4482 -53117.9802 308.0102 -88273.4285 -52925.3957 308.6044 -12232.9665 -25.1137 455911.1810 32.6069 31.6271 SMD 3005700 -23.5358 -6.26124 -23.7636 0 0 -63.6033 PRESSURE: 3005700 -11314.4 -8.88697 116.86 -8.88697 -11500.8 -104.027 113.588 -122.385 -13405.6 GPRESSURE: 3005700 858.146 48.6611 88.4565 143.46 761.156 -101.462 171.878 -51.667 -980.562 PRESSAVG: 3005700 794.428 -1.91716 65.6083 -1.91716 450.947 116.839 61.2896 98.0992 -1232.23 GPRESSAVG: 3005700 798.033 -0.475885 61.2173 -0.980131 443.665 125.548 66.9271 82.8047 -1232.53 ENERGY: 3005700 6335.0548 12237.7358 5005.5078 265.9006 -113594.0863 1279.9052 2.0197 0.0000 35381.5408 -53086.4217 309.9911 -88467.9625 -52896.4301 308.9723 -12073.6215 212.9133 455376.3085 4.3814 3.0559 SMD 3005800 -23.4176 -6.81368 -24.2036 0 0 -33.0984 PRESSURE: 3005800 -11388.5 98.0972 329.49 98.0972 -11590.8 154.306 326.925 149.268 -13095.3 GPRESSURE: 3005800 811.728 156.596 62.1589 138.87 821.166 114.227 121.679 181.566 -923.831 PRESSAVG: 3005800 609.589 2.47157 162.266 2.47157 515.022 97.388 162.807 85.973 -1136.57 GPRESSAVG: 3005800 604.012 -5.07258 155.225 1.64667 522.412 93.0584 171.305 82.3429 -1136.52 ENERGY: 3005800 6402.1894 12268.2343 4979.3648 263.5707 -113566.7910 1327.7800 2.3590 0.0000 35355.5328 -52967.7600 309.7632 -88323.2929 -52781.2622 309.7181 -12024.8601 236.3541 456281.6653 -3.9868 -3.3647 SMD 3005900 -23.3745 -6.6443 -24.0983 0 0 -40.488 PRESSURE: 3005900 -11514 -196.611 145.79 -196.611 -11977.2 235.925 135.29 235.731 -13501.5 GPRESSURE: 3005900 798.401 -152.098 66.7696 -200.97 291.485 241.462 -73.4122 98.8707 -1368.08 PRESSAVG: 3005900 776.486 -93.8938 85.1226 -93.8938 379.868 86.6167 78.8539 86.1764 -1211.21 GPRESSAVG: 3005900 776.04 -84.0706 88.8461 -89.6472 376.937 93.0592 65.606 95.1435 -1213.82 ENERGY: 3005900 6437.8927 12262.0025 4956.1844 274.2651 -113233.9295 1285.2878 1.7662 0.0000 35087.7124 -52928.8183 307.4167 -88016.5307 -52747.2809 309.2187 -12330.9033 -92.7324 457024.5027 -18.2855 -20.2800 SMD 3006000 -23.1053 -6.70608 -23.6755 0 0 -69.9293 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3006000 -11971.2 0.192574 35.5026 0.192574 -12136.9 5.85539 30.7472 -0.715286 -13845.1 GPRESSURE: 3006000 149.481 -111.418 -108.732 -51.7064 27.5781 -142.993 52.2508 119.342 -2025.63 PRESSAVG: 3006000 751.986 -85.398 45.4495 -85.398 469.346 126.103 32.1476 122.437 -1126.32 GPRESSAVG: 3006000 750.102 -89.7237 53.0217 -88.8939 462.175 112.892 39.9969 126.227 -1120 TIMING: 3006000 CPU: 69933.3, 0.0231457/step Wall: 69933.3, 0.0231457/step, 19.2495 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3006000 6524.1914 12342.4272 5018.0728 250.7184 -113409.4073 1144.6045 1.2015 0.0000 35307.3559 -52820.8355 309.3411 -88128.1915 -52641.0053 308.8806 -12651.0579 -616.1905 457338.0764 31.6723 30.7591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3006000 WRITING COORDINATES TO DCD FILE AT STEP 3006000 WRITING COORDINATES TO RESTART FILE AT STEP 3006000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3006000 FINISHED WRITING RESTART VELOCITIES SMD 3006100 -22.7019 -6.73678 -23.4412 0 0 -86.2803 PRESSURE: 3006100 -11212.8 -192.953 242.622 -192.953 -11146.6 -378.683 255.664 -380.681 -12307.2 GPRESSURE: 3006100 889.092 -231.481 160.535 -186.17 740.176 -62.6184 109.296 -39.6728 -739.546 PRESSAVG: 3006100 678.546 -79.2793 133.82 -79.2793 476.448 35.2545 136.558 28.5755 -1168.3 GPRESSAVG: 3006100 681.177 -89.0131 125.677 -81.1608 486.871 40.7517 136.589 25.2435 -1176.72 ENERGY: 3006100 6364.5362 12254.8952 5046.2289 245.1732 -113230.1292 1294.3836 1.7205 0.0000 35180.7390 -52842.4526 308.2318 -88023.1917 -52658.5710 309.4690 -11555.5312 296.5741 455920.8093 -4.4358 -2.8902 SMD 3006200 -22.7975 -6.35307 -23.5228 0 0 -80.6816 PRESSURE: 3006200 -11545 55.7393 246.71 55.7393 -11353.3 -27.9372 244.764 -26.3923 -13223 GPRESSURE: 3006200 788.18 62.2667 340.57 40.5124 630.145 19.4213 256.723 94.5249 -1123.77 PRESSAVG: 3006200 564.26 -6.07249 76.7012 -6.07249 380.977 -22.8496 82.9689 -24.9841 -1040.65 GPRESSAVG: 3006200 565.525 -4.41905 87.5238 -8.27304 382.809 -22.1549 78.8454 -20.0124 -1035.05 ENERGY: 3006200 6470.4623 12344.0237 5020.5711 267.2542 -113430.3416 1363.9383 1.4129 0.0000 35128.3011 -52834.3780 307.7723 -87962.6791 -52655.1914 309.4455 -12040.4425 98.1834 455625.4565 -31.8031 -28.9045 SMD 3006300 -22.9762 -6.36005 -23.9027 0 0 -54.3564 PRESSURE: 3006300 -11523 -212.944 73.1481 -212.944 -11901.6 -136.179 75.7075 -131.234 -13626.9 GPRESSURE: 3006300 793.275 -131.197 62.0651 -313.925 599.746 -85.091 103.613 -174.944 -1361.22 PRESSAVG: 3006300 746.318 -79.0254 97.366 -79.0254 426.898 -50.4932 99.2106 -50.4585 -1190.62 GPRESSAVG: 3006300 748.043 -73.7774 92.5213 -68.3515 428.861 -49.9969 101.209 -58.1992 -1186.13 ENERGY: 3006300 6488.1094 12268.4261 4947.9602 243.4963 -113438.5966 1513.7406 1.3406 0.0000 35170.8238 -52804.6997 308.1449 -87975.5234 -52621.2802 310.4079 -12350.5150 10.5992 455660.7135 -5.8029 -3.0757 SMD 3006400 -22.8168 -6.30644 -24.6212 0 0 -4.4988 PRESSURE: 3006400 -12389.3 -241.635 108.806 -241.635 -12416.8 316.958 121.421 325.025 -13449.5 GPRESSURE: 3006400 401.902 -42.1936 18.2147 -164.427 -61.1394 114.217 44.8903 196.678 -1345.84 PRESSAVG: 3006400 734.824 -123.01 142.622 -123.01 511.442 124.088 147.57 131.534 -1087.72 GPRESSAVG: 3006400 733.462 -113.681 142.872 -135.266 510.222 116.035 154.232 134.629 -1092.13 ENERGY: 3006400 6466.3961 12303.9344 4954.9022 246.4963 -112884.0868 985.2489 1.0154 0.0000 35094.5104 -52831.5833 307.4763 -87926.0938 -52647.8503 309.6579 -12751.8543 -335.0263 456554.9757 52.8501 50.5180 SMD 3006500 -22.3505 -6.51197 -24.9154 0 -0 15.8706 PRESSURE: 3006500 -11807.4 -212.613 277.246 -212.613 -12103.1 138.324 289.492 142.239 -12880.3 GPRESSURE: 3006500 750.543 -252.048 341.468 -184.204 340.909 136.221 153.084 -27.9282 -1109.54 PRESSAVG: 3006500 731.684 -159.758 212.546 -159.758 382.354 65.3971 228.03 68.8888 -1162.15 GPRESSAVG: 3006500 728.975 -175.527 204.344 -142.597 378.55 67.6141 235.191 82.6958 -1162.77 ENERGY: 3006500 6322.2125 12326.3678 4976.4483 240.9172 -113201.4011 1306.9232 1.2374 0.0000 35236.8845 -52790.4103 308.7237 -88027.2948 -52599.5241 309.2570 -12263.6155 -6.0308 456643.4920 -16.0382 -18.4140 SMD 3006600 -22.115 -7.20467 -24.8669 0 -0 12.433 PRESSURE: 3006600 -11717.2 -224.622 284.069 -224.622 -11942.4 232.104 287.974 242.258 -13384 GPRESSURE: 3006600 658.119 -51.797 220.867 53.9788 585.118 161.7 151.36 339.134 -1238.61 PRESSAVG: 3006600 809.797 -80.5217 136.961 -80.5217 501.154 76.2506 145.47 82.6963 -1281.77 GPRESSAVG: 3006600 808.58 -72.2786 137.015 -80.5856 499.596 81.7652 129.519 68.715 -1280.43 ENERGY: 3006600 6444.6056 12187.5346 4981.9702 258.2448 -113082.8968 1241.2674 0.7674 0.0000 35215.1362 -52753.3707 308.5331 -87968.5069 -52574.0075 309.6831 -12347.8709 1.5420 456270.3254 9.7260 9.2479 SMD 3006700 -21.8528 -7.0622 -24.9299 0 -0 16.7358 PRESSURE: 3006700 -11438 -445.469 191.224 -445.469 -11712.6 62.2749 187.26 71.1508 -13308.5 GPRESSURE: 3006700 679.037 -260.652 118.508 -169.056 419.928 69.5881 96.1459 -23.2702 -1447.8 PRESSAVG: 3006700 669.519 -7.92141 92.456 -7.92141 493.185 111.706 89.7051 120.688 -1263.56 GPRESSAVG: 3006700 671.385 -4.82227 94.959 -16.5232 494.72 98.2302 100.544 124.104 -1263.28 ENERGY: 3006700 6407.2324 12272.6397 5048.5431 285.5627 -113139.5546 1120.4333 0.7725 0.0000 35276.4138 -52727.9571 309.0700 -88004.3709 -52540.3267 309.6806 -12153.0573 -116.2781 457311.4833 -33.6175 -32.3906 SMD 3006800 -22.142 -7.05123 -25.1046 0 -0 28.8079 PRESSURE: 3006800 -11222.9 -87.5586 87.5282 -87.5586 -11866.4 113.719 86.8836 117.742 -12995.6 GPRESSURE: 3006800 910.055 96.0542 110.566 87.864 396.888 -67.9219 107.186 68.1561 -923.719 PRESSAVG: 3006800 823.324 41.8001 121.904 41.8001 436.806 38.0529 116.166 46.8751 -1236.7 GPRESSAVG: 3006800 820.033 37.3132 133.963 29.6565 439.564 39.5055 119.268 37.3701 -1236.28 ENERGY: 3006800 6383.6866 12286.5764 5016.5833 246.2238 -113188.2718 1289.7653 1.4463 0.0000 35268.0571 -52695.9329 308.9968 -87963.9900 -52511.8566 310.1657 -12028.2988 127.7415 456911.4644 7.8111 7.7711 SMD 3006900 -21.8749 -7.3879 -25.1284 0 -0 30.3931 PRESSURE: 3006900 -11325.8 -391.96 -201.5 -391.96 -12056.8 102.804 -203.685 113.736 -13500.3 GPRESSURE: 3006900 825.016 -207.776 -1.85108 -156.159 424.123 -79.7103 -78.3946 -129.912 -1341.76 PRESSAVG: 3006900 776.815 -158.774 20.0914 -158.774 481.661 43.4946 19.6131 49.5384 -1264.42 GPRESSAVG: 3006900 774.713 -165.383 26.9889 -142.997 482.447 46.2358 -4.81564 62.4853 -1262.66 ENERGY: 3006900 6420.8627 12351.8451 4998.5450 255.9621 -113444.3871 1443.8088 2.8552 0.0000 35188.8315 -52781.6767 308.3027 -87970.5082 -52597.5300 309.6450 -12294.2874 -30.8730 456540.0061 -1.9825 -1.8320 SMD 3007000 -21.8766 -7.21729 -25.5551 0 -0 59.9648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3007000 -11575.7 -4.91418 118.416 -4.91418 -11667.2 27.7636 118.66 40.7527 -12809.5 GPRESSURE: 3007000 790.299 96.7815 250.033 70.3446 776.372 46.7257 278.655 -107.94 -709.139 PRESSAVG: 3007000 854.512 -61.9923 -5.93206 -61.9923 403.387 8.33612 -5.35035 20.7933 -1302.18 GPRESSAVG: 3007000 857.303 -56.0387 -21.7706 -81.4427 399.367 11.8641 1.48637 19.6735 -1299.5 TIMING: 3007000 CPU: 69956.6, 0.0233036/step Wall: 69956.6, 0.0233036/step, 19.3744 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3007000 6444.7371 12341.6399 5020.1684 251.4572 -113660.5859 1426.5253 3.9212 0.0000 35414.7452 -52757.3917 310.2820 -88172.1368 -52569.0266 309.6565 -12017.4626 285.8441 456454.6551 -14.7591 -14.2779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3007000 WRITING COORDINATES TO DCD FILE AT STEP 3007000 WRITING COORDINATES TO RESTART FILE AT STEP 3007000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3007000 FINISHED WRITING RESTART VELOCITIES SMD 3007100 -21.924 -6.8845 -25.3068 0 -0 42.6491 PRESSURE: 3007100 -11304.6 -543.251 -181.094 -543.251 -11993.9 350.25 -169.723 358.942 -13621.8 GPRESSURE: 3007100 718.423 -347.6 -53.7284 -358.806 604.254 271.944 -94.4705 179.841 -1442.32 PRESSAVG: 3007100 811.634 -21.1895 -30.1902 -21.1895 497.965 45.9085 -25.0465 57.277 -1255.1 GPRESSAVG: 3007100 816.161 -22.1941 -37.4656 -14.2154 495.822 46.8181 -6.15308 48.3348 -1260.12 ENERGY: 3007100 6435.6755 12177.3859 4991.6059 251.2590 -113166.0689 1173.8367 3.9093 0.0000 35315.8231 -52816.5734 309.4153 -88132.3965 -52629.1414 310.2655 -12306.7454 -39.8822 456515.1191 18.1660 17.2880 SMD 3007200 -22.0291 -7.2913 -25.4375 0 -0 51.656 PRESSURE: 3007200 -11005.1 121.282 163.58 121.282 -11475.3 302.948 171.736 308.655 -13276.1 GPRESSURE: 3007200 918.764 30.6176 4.34691 1.20342 589.788 -38.245 -68.634 111.111 -1329.79 PRESSAVG: 3007200 812.197 -22.5413 -14.4835 -22.5413 412.764 51.6394 -7.40606 58.1692 -1229.59 GPRESSAVG: 3007200 809.274 -17.6807 -2.22035 -17.9121 415.651 48.1683 -23.0964 66.7109 -1228.89 ENERGY: 3007200 6381.9749 12257.1814 5066.1503 239.0037 -112921.0030 1094.6377 1.9266 0.0000 35148.1073 -52732.0211 307.9459 -87880.1284 -52552.6905 309.9711 -11918.8353 59.5866 457529.7427 -1.5422 -1.3231 SMD 3007300 -22.1897 -7.60183 -25.5227 0 -0 57.5045 PRESSURE: 3007300 -11106.8 -14.8544 257.648 -14.8544 -11170.2 140.612 265.228 152.897 -13816.4 GPRESSURE: 3007300 869.931 -80.7397 188.315 -48.457 432.844 -102.121 -29.6486 34.556 -1657.21 PRESSAVG: 3007300 778.275 12.8824 -12.6108 12.8824 496.799 39.6807 -2.37211 49.4529 -1249.97 GPRESSAVG: 3007300 776.426 2.50263 -15.216 1.19212 485.724 48.6954 0.0137908 45.2576 -1243.11 ENERGY: 3007300 6312.1928 12291.0103 4984.6275 242.1274 -113051.3830 1152.6330 1.8749 0.0000 35357.7971 -52709.1200 309.7830 -88066.9171 -52519.0166 309.5902 -12031.1204 -118.1446 457240.4308 8.3679 6.3476 SMD 3007400 -22.0215 -7.60967 -25.3732 0 -0 47.0529 PRESSURE: 3007400 -11443.4 75.6835 -6.55342 75.6835 -11403.7 253.612 6.16019 263.997 -13474.3 GPRESSURE: 3007400 855.501 107.015 23.7866 -10.7413 546.254 120.738 17.0742 82.6573 -1277.34 PRESSAVG: 3007400 754.206 -47.6596 1.76226 -47.6596 526.117 100.773 10.5215 112.771 -1333.39 GPRESSAVG: 3007400 762.253 -50.8359 3.55397 -43.3111 535.756 92.5127 10.3927 110.912 -1335.48 ENERGY: 3007400 6427.1680 12190.3205 5009.6714 244.3474 -113202.4775 1280.7185 1.8727 0.0000 35403.9779 -52644.4011 310.1876 -88048.3790 -52459.7568 310.3284 -12107.1497 41.4731 457839.4999 -17.6902 -12.4918 SMD 3007500 -21.8798 -7.59386 -25.1801 0 -0 33.5629 PRESSURE: 3007500 -11754.9 -150.271 -59.9459 -150.271 -11411.8 279.669 -57.1568 296.302 -13878.9 GPRESSURE: 3007500 308.732 -191.131 151.936 -115.169 612.471 153.378 140.341 169.352 -1460.9 PRESSAVG: 3007500 810.838 -25.7418 -5.32308 -25.7418 613.128 111.553 4.38549 126.405 -1404.8 GPRESSAVG: 3007500 809.756 -36.5859 -1.74434 -8.93202 613.727 112.378 3.78367 128.434 -1401.98 ENERGY: 3007500 6428.2655 12170.3536 5054.2678 259.2989 -112998.2587 1105.7025 3.1205 0.0000 35238.2286 -52739.0213 308.7354 -87977.2499 -52550.1512 309.5392 -12348.5014 -179.8982 457850.2116 6.3903 7.1681 SMD 3007600 -22.3061 -7.49945 -25.3008 0 -0 41.879 PRESSURE: 3007600 -11171.2 42.5429 -159.68 42.5429 -11569.3 388.128 -166.721 392.343 -13405.2 GPRESSURE: 3007600 1022.78 -114.636 43.4603 -17.3448 562.37 167.042 8.62713 228.317 -1239.45 PRESSAVG: 3007600 646.672 -10.2042 -20.4905 -10.2042 576.318 78.2263 -22.4788 87.5551 -1297.64 GPRESSAVG: 3007600 647.148 -0.634165 -24.1179 -20.3617 580.156 86.1806 -17.3229 84.2653 -1307.75 ENERGY: 3007600 6373.2320 12164.4199 5000.3345 252.1170 -113358.9378 1328.5031 1.8495 0.0000 35396.6203 -52841.8615 310.1232 -88238.4818 -52651.3064 308.7773 -12048.5797 115.2338 456187.2671 -24.8831 -26.8165 SMD 3007700 -22.5484 -7.3195 -25.1822 0 -0 33.5757 PRESSURE: 3007700 -11710.3 -68.4991 -406.071 -68.4991 -11759.1 178.128 -406.595 179.704 -13200.8 GPRESSURE: 3007700 738.234 -64.2751 -373.101 -122.194 546.922 61.8881 -169.128 -145.22 -1202.17 PRESSAVG: 3007700 744.552 -47.8569 -80.0676 -47.8569 412.783 59.295 -90.3262 61.9572 -1214.86 GPRESSAVG: 3007700 746.212 -39.7689 -78.8551 -45.0719 406.457 59.6863 -100.336 58.5404 -1211.04 ENERGY: 3007700 6390.8544 12345.5700 5029.3231 242.0726 -113206.3646 1130.0608 1.5252 0.0000 35263.3650 -52803.5934 308.9557 -88066.9585 -52622.3622 309.5762 -12223.4053 27.6621 455580.1501 -19.1742 -19.4571 SMD 3007800 -22.0396 -6.42461 -23.9139 0 0 -54.6186 PRESSURE: 3007800 -11534.3 -62.5777 -59.1994 -62.5777 -11902.4 -37.7109 -59.7643 -36.8394 -13815 GPRESSURE: 3007800 784.238 -331.005 -225.925 -208.209 492.526 -184.622 32.758 -180.341 -1821.74 PRESSAVG: 3007800 822.338 -83.418 7.94868 -83.418 481.678 52.7516 11.2028 52.7125 -1264.22 GPRESSAVG: 3007800 819.349 -83.541 1.37639 -92.6742 480.352 47.9759 16.6992 52.4679 -1262.41 ENERGY: 3007800 6483.3485 12195.8432 4995.5045 264.6247 -112880.8999 1072.6773 1.1665 0.0000 34982.4812 -52885.2541 306.4947 -87867.7353 -52701.0531 308.8952 -12417.2370 -181.6599 457001.7146 13.2667 12.4300 SMD 3007900 -22.1836 -6.38572 -23.7213 0 0 -68.0661 PRESSURE: 3007900 -11499.4 -23.8365 -87.7679 -23.8365 -11730.6 395.011 -94.1244 388.932 -13315.2 GPRESSURE: 3007900 688.359 -131.024 -168.648 -121.765 368.559 189.486 -109.877 452.622 -1293.48 PRESSAVG: 3007900 743.888 -85.9231 -4.44496 -85.9231 439.459 175.151 -12.1135 172.04 -1226.6 GPRESSAVG: 3007900 736.037 -85.8675 2.67618 -87.4156 438.245 180.189 -14.0551 174.851 -1226.58 ENERGY: 3007900 6390.3664 12237.2457 4962.5129 248.1884 -113417.0216 1262.7999 1.4154 0.0000 35346.0474 -52968.4455 309.6801 -88314.4929 -52781.1670 308.3972 -12181.7256 -78.8538 455919.6835 -14.4177 -17.4315 SMD 3008000 -22.4064 -6.90682 -24.4703 0 0 -16.0962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3008000 -11085.9 -164.624 -54.5055 -164.624 -11303 315.935 -47.7671 309.238 -13098.6 GPRESSURE: 3008000 888.484 -397.459 -30.8963 -154.996 910.803 159.721 90.2942 296.472 -729.733 PRESSAVG: 3008000 793.713 11.8178 -115.663 11.8178 400.527 136.516 -119.497 130.397 -1213.35 GPRESSAVG: 3008000 796.506 8.66084 -116.18 20.4513 401.02 127.559 -116.857 133.383 -1210.76 TIMING: 3008000 CPU: 69979.9, 0.0232824/step Wall: 69979.9, 0.0232824/step, 19.3503 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3008000 6399.3059 12309.4985 5052.7498 240.6355 -113479.2384 1242.7034 1.8638 0.0000 35328.4958 -52903.9857 309.5263 -88232.4814 -52722.1186 309.0832 -11829.1661 356.5179 455348.8090 -6.3688 -4.4107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3008000 WRITING COORDINATES TO DCD FILE AT STEP 3008000 WRITING COORDINATES TO RESTART FILE AT STEP 3008000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3008000 FINISHED WRITING RESTART VELOCITIES SMD 3008100 -22.2443 -6.89952 -25.149 0 -0 30.9866 PRESSURE: 3008100 -11091.4 118.028 -340.008 118.028 -11250.6 63.5581 -322.207 60.5139 -12648.3 GPRESSURE: 3008100 1081.07 290.108 -124.948 241.273 651.833 228.939 -192.682 152.538 -593.415 PRESSAVG: 3008100 644.772 -43.6689 -31.7786 -43.6689 423.765 151.561 -18.1489 145.832 -1089.05 GPRESSAVG: 3008100 648.504 -39.9268 -35.9859 -48.2912 431.417 153.606 -12.4308 145.532 -1096.09 ENERGY: 3008100 6402.3697 12187.2462 5028.6785 237.1202 -113503.6565 1547.0283 1.9142 0.0000 35150.7916 -52948.5080 307.9694 -88099.2996 -52766.5441 309.1429 -11663.4175 379.8295 455541.9835 -6.8386 -5.3896 SMD 3008200 -22.144 -6.31547 -24.5855 0 0 -8.23196 PRESSURE: 3008200 -11557.9 149.169 12.6916 149.169 -11623 -28.2667 41.5658 -26.1795 -13160.3 GPRESSURE: 3008200 502.265 303.623 -167.493 91.2537 108.008 -89.1405 9.6412 23.134 -1224.3 PRESSAVG: 3008200 707.955 82.6737 -101.2 82.6737 528.832 51.8646 -77.8298 52.1899 -1146.25 GPRESSAVG: 3008200 704.843 69.2172 -87.2784 85.1957 534.541 46.0448 -91.5666 47.6007 -1143.73 ENERGY: 3008200 6409.4489 12158.0008 4970.3454 238.1952 -113251.7008 1212.3858 2.1767 0.0000 35350.0112 -52911.1368 309.7148 -88261.1480 -52722.1445 309.7727 -12113.7202 -204.6746 455850.8610 30.1803 31.8841 LDB: ============= START OF LOAD BALANCING ============== 70029 LDB: ============== END OF LOAD BALANCING =============== 70029 SMD 3008300 -22.2054 -5.92142 -24.5756 0 0 -8.99353 PRESSURE: 3008300 -11223.3 -85.0672 -209.745 -85.0672 -11779.7 430.994 -188.741 425.406 -13281 GPRESSURE: 3008300 870.122 -45.2646 -324.8 -101.155 328.23 216.549 -81.8301 379.832 -1076.43 PRESSAVG: 3008300 623.505 -60.7534 -8.32667 -60.7534 520.787 27.9415 16.8216 22.5613 -1136.16 GPRESSAVG: 3008300 630.477 -50.3711 -22.9887 -51.661 523.925 27.01 30.5864 31.6023 -1134.47 ENERGY: 3008300 6402.0812 12245.7918 5010.2028 245.3055 -113381.3321 1107.0893 2.4670 0.0000 35351.1609 -53017.2336 309.7249 -88368.3945 -52824.9784 309.5746 -12094.6630 40.6399 455163.6592 2.7100 6.6450 LDB: ============= START OF LOAD BALANCING ============== 70031.4 LDB: TIME 70031.4 LOAD: AVG 1.5432 MAX 1.58308 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26099 LDB: TIME 70031.4 LOAD: AVG 1.5432 MAX 1.58308 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26099 LDB: ============== END OF LOAD BALANCING =============== 70031.4 SMD 3008400 -22.6489 -6.60534 -24.6319 0 0 -5.14549 PRESSURE: 3008400 -11541.5 -19.4312 -76.4376 -19.4312 -11524.9 -136.824 -64.1284 -152.64 -13735.6 GPRESSURE: 3008400 1009.07 -89.2181 -41.194 -124.335 855.977 -150.132 -35.7187 -133.569 -1317.41 PRESSAVG: 3008400 678.386 -56.0296 -62.7644 -56.0296 603.593 -6.06891 -41.7942 -16.2016 -1350.76 GPRESSAVG: 3008400 673.357 -55.5939 -62.2996 -64.042 606.336 4.38998 -45.7953 -22.7644 -1347.94 ENERGY: 3008400 6482.0172 12312.2869 5013.5857 248.7560 -113617.2798 1454.2046 2.4764 0.0000 35094.7686 -53009.1843 307.4785 -88103.9530 -52825.3171 309.6630 -12267.3644 182.5461 454803.6437 -22.9260 -22.7501 SMD 3008500 -22.6947 -6.54964 -24.5229 0 0 -12.7899 PRESSURE: 3008500 -12126.1 -170.112 -430.92 -170.112 -10972 -201.324 -417.147 -215.701 -13579.1 GPRESSURE: 3008500 450.674 -10.8625 -351.895 -233.057 1044.33 96.0714 -353.33 -16.7843 -1267.28 PRESSAVG: 3008500 654.236 -30.8371 -88.1059 -30.8371 638.75 119.12 -79.1338 105.149 -1215.5 GPRESSAVG: 3008500 661.595 -27.6675 -81.3416 -24.8912 624.17 111.535 -74.0364 106.496 -1228.29 ENERGY: 3008500 6380.5687 12260.6472 5018.7268 261.6073 -113728.2334 1348.2981 1.8137 0.0000 35411.1439 -53045.4277 310.2504 -88456.5716 -52861.6440 309.6466 -12225.7337 75.9053 455003.9783 25.8283 19.1580 SMD 3008600 -22.5599 -6.47829 -24.597 0 0 -7.71093 PRESSURE: 3008600 -11766.6 -12.0396 -78.5477 -12.0396 -11601.1 74.9917 -66.2753 73.9922 -13694 GPRESSURE: 3008600 656.998 -96.212 65.1616 142.579 557.067 70.2054 116.497 62.8131 -1419.99 PRESSAVG: 3008600 675.902 11.6635 -85.1413 11.6635 613.075 23.0475 -69.0373 15.6938 -1252.8 GPRESSAVG: 3008600 667.278 14.0331 -99.4971 3.10707 616.641 27.1713 -72.5926 15.4748 -1246.11 ENERGY: 3008600 6362.4108 12335.0446 4989.9624 259.9646 -113427.7878 1321.7236 1.3024 0.0000 35072.0336 -53085.3458 307.2793 -88157.3794 -52899.0040 309.4300 -12353.8952 -68.6418 455394.8319 12.0603 12.6029 SMD 3008700 -22.2893 -6.49222 -24.873 0 -0 11.3918 PRESSURE: 3008700 -11334.5 -12.2945 -547.539 -12.2945 -11749.7 162.291 -545.06 165.749 -13314.4 GPRESSURE: 3008700 708.776 -88.2753 -286.899 -233.523 461.398 155.35 -319.187 75.9976 -1415.69 PRESSAVG: 3008700 606.78 -57.1797 -63.8337 -57.1797 600.327 65.7741 -56.1547 66.9294 -1146.57 GPRESSAVG: 3008700 614.021 -61.2299 -47.8462 -54.481 601.971 57.7618 -61.2606 61.4354 -1144.3 ENERGY: 3008700 6366.0127 12318.4131 4988.6944 242.1638 -113591.0562 1434.2002 1.3706 0.0000 35094.3407 -53145.8607 307.4748 -88240.2014 -52959.9785 308.4963 -12132.8566 -81.8397 455581.5198 20.1795 23.8971 SMD 3008800 -22.3463 -6.96097 -24.805 0 -0 6.59833 PRESSURE: 3008800 -11728.4 11.965 -64.4707 11.965 -11417 1.96611 -54.2126 10.8961 -13060.3 GPRESSURE: 3008800 612.454 9.95449 158.462 42.987 587.723 17.2852 129.035 -149.312 -1215.95 PRESSAVG: 3008800 701.919 -10.2554 -42.5523 -10.2554 525.69 18.909 -36.3826 27.303 -1256.88 GPRESSAVG: 3008800 700.246 -7.17579 -44.2949 -13.7652 518.979 29.0301 -28.5715 35.4557 -1258.33 ENERGY: 3008800 6415.5767 12298.3798 4990.1295 246.9430 -113431.2952 1379.7583 2.0400 0.0000 35071.1296 -53027.3382 307.2714 -88098.4678 -52850.7017 308.2547 -12068.5718 -5.2563 455801.4596 -9.7563 -13.0343 SMD 3008900 -23.0081 -6.66729 -25.0112 0 -0 20.861 PRESSURE: 3008900 -11269.8 -44.574 -502.72 -44.574 -11785.8 -8.10277 -501.496 -7.93612 -13265.1 GPRESSURE: 3008900 794.939 -6.32872 -295.562 -84.0247 498.605 2.1327 56.3931 -79.4077 -1153.2 PRESSAVG: 3008900 759.388 20.0056 -4.54688 20.0056 445.402 131.398 2.55357 137.592 -1211.9 GPRESSAVG: 3008900 756.121 23.1365 -6.28969 13.9133 448.639 124.766 -2.27055 143.97 -1205.45 ENERGY: 3008900 6462.8063 12336.1257 4956.0212 254.9093 -113190.5289 1127.1955 1.5732 0.0000 35051.9501 -52999.9477 307.1034 -88051.8977 -52818.0380 308.6784 -12106.9223 46.7804 455801.0792 -2.3706 -0.2294 SMD 3009000 -22.9298 -6.66275 -24.6424 0 0 -4.83776 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3009000 -11546 52.491 307.612 52.491 -11564.1 266.861 325.936 265.071 -13095.3 GPRESSURE: 3009000 734.695 -79.2651 296.397 140.455 150.657 109.505 305.006 -37.4296 -1260.04 PRESSAVG: 3009000 767.632 27.0367 129.787 27.0367 430.932 99.0378 138.561 97.8299 -1190.71 GPRESSAVG: 3009000 771.941 31.3087 121.341 30.3484 435.876 102.653 135.551 85.3398 -1190.77 TIMING: 3009000 CPU: 70003.3, 0.0233788/step Wall: 70003.3, 0.0233788/step, 19.4239 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3009000 6386.3762 12259.3099 4978.8429 239.0289 -113398.7120 1350.7901 1.5953 0.0000 35294.1908 -52888.5779 309.2257 -88182.7687 -52704.9808 309.0890 -12068.5103 -124.8952 455726.7499 2.6167 5.6813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3009000 WRITING COORDINATES TO DCD FILE AT STEP 3009000 WRITING COORDINATES TO RESTART FILE AT STEP 3009000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3009000 FINISHED WRITING RESTART VELOCITIES SMD 3009100 -22.7671 -6.80558 -24.7297 0 -0 1.16358 PRESSURE: 3009100 -11671.5 115.672 295.715 115.672 -11709.3 438.471 304.57 436.54 -13077.3 GPRESSURE: 3009100 651.709 139.19 7.03739 -14.5913 356.97 179.1 278.97 308.049 -1249.62 PRESSAVG: 3009100 734.741 -60.4187 90.8814 -60.4187 490.886 60.9897 104.951 55.088 -1218.82 GPRESSAVG: 3009100 737.51 -76.0052 85.4604 -60.2056 482.909 61.5247 97.4604 56.5768 -1218.73 ENERGY: 3009100 6276.3130 12236.8625 5037.4464 254.0833 -113275.9127 1148.2674 2.0648 0.0000 35429.6311 -52891.2442 310.4124 -88320.8753 -52705.2057 309.7640 -12152.7069 -80.3123 457011.8747 2.2684 0.5638 SMD 3009200 -22.5702 -6.53233 -24.4242 0 0 -20.1323 PRESSURE: 3009200 -10864.4 153.96 423.122 153.96 -11630.7 158.162 424.688 158.516 -13519.2 GPRESSURE: 3009200 1196.48 13.6144 264.126 93.2374 903.109 91.777 222.87 146.674 -1212.7 PRESSAVG: 3009200 788.776 44.8642 36.1803 44.8642 532.064 197.101 42.3869 194.057 -1249.82 GPRESSAVG: 3009200 784.599 52.8777 46.4152 49.4607 540.994 198.029 53.4191 201.275 -1247.48 ENERGY: 3009200 6303.7638 12322.6104 4991.9898 269.3236 -113700.1598 1609.1598 3.3456 0.0000 35223.4291 -52976.5377 308.6058 -88199.9668 -52795.1975 309.6514 -12004.7375 295.6296 456028.5732 23.6737 26.0369 SMD 3009300 -22.7457 -6.61132 -24.0323 0 0 -47.4305 PRESSURE: 3009300 -11990.6 120.716 131.123 120.716 -11582.2 -236.238 140.161 -233.094 -13017.4 GPRESSURE: 3009300 167.613 -86.2433 141.649 2.15531 481.314 -211.997 -60.5453 -175.063 -1189.83 PRESSAVG: 3009300 842.815 55.0799 219.995 55.0799 374.146 34.8353 225.428 40.809 -1273.11 GPRESSAVG: 3009300 839.489 56.2603 221.364 55.9999 372.032 30.402 220.408 32.9018 -1276.44 ENERGY: 3009300 6337.3121 12358.7301 5015.0395 231.3006 -113279.2127 1132.6506 2.2351 0.0000 35231.2785 -52970.6660 308.6746 -88201.9446 -52782.0929 309.3828 -12196.7143 -180.3022 457057.3351 -18.7180 -21.6396 SMD 3009400 -23.5253 -6.60677 -24.663 0 0 -3.68328 PRESSURE: 3009400 -10996.3 79.0582 45.0579 79.0582 -11741.4 381.515 42.7509 381.008 -13511.6 GPRESSURE: 3009400 1106.58 51.5456 36.1842 45.4684 612.908 199.531 27.7177 124.45 -1320.43 PRESSAVG: 3009400 846.751 -26.5483 76.1762 -26.5483 366.148 40.7235 79.5441 40.6025 -1229.09 GPRESSAVG: 3009400 857.767 -27.9189 77.0065 -31.5345 367.46 39.4105 87.6657 35.1014 -1234.46 ENERGY: 3009400 6283.2199 12304.1800 4957.4822 240.2837 -113401.2379 1394.6801 2.7660 0.0000 35206.2872 -53012.3388 308.4556 -88218.6260 -52825.1668 309.0183 -12083.0993 133.0196 455767.5609 -5.3981 -3.0759 SMD 3009500 -23.1935 -6.7614 -24.9783 0 -0 18.1524 PRESSURE: 3009500 -11747.5 149.72 86.991 149.72 -11947.9 111.293 93.2675 111.238 -13896 GPRESSURE: 3009500 638.996 99.7604 10.4322 -41.1294 374.369 66.2691 129.351 -64.6596 -1648.37 PRESSAVG: 3009500 812.746 -31.0099 125.944 -31.0099 467.991 133.393 124.926 130.56 -1253.46 GPRESSAVG: 3009500 812.029 -38.265 132.994 -29.1088 471.303 136.559 104.401 139.537 -1255.39 ENERGY: 3009500 6387.7791 12232.8115 4969.8516 260.8785 -113233.9349 1194.4226 4.0252 0.0000 35224.7137 -52959.4527 308.6170 -88184.1664 -52771.1982 308.9946 -12530.4528 -211.6675 456916.0368 9.0928 9.3149 SMD 3009600 -23.0037 -6.68978 -24.5068 0 0 -14.6742 PRESSURE: 3009600 -11564.5 12.96 2.49851 12.96 -11082.8 464.998 8.63257 464.452 -12915.5 GPRESSURE: 3009600 946.516 -44.8211 -9.5753 -6.05887 915.049 238.352 -33.8608 132.163 -1091.53 PRESSAVG: 3009600 676.898 -67.9526 43.0663 -67.9526 559.144 125.85 46.0544 126.106 -1254.38 GPRESSAVG: 3009600 674.137 -58.2511 29.1348 -68.0443 550.964 123.329 64.0453 133.195 -1253.09 ENERGY: 3009600 6409.1109 12211.8095 5077.8841 277.7426 -113768.6681 1565.3573 1.4717 0.0000 35211.8594 -53013.4326 308.5044 -88225.2920 -52827.8897 308.1267 -11854.2735 256.6788 456245.4629 -6.1131 -9.3293 SMD 3009700 -23.0025 -6.49038 -24.0364 0 0 -47.4274 PRESSURE: 3009700 -11649.8 -28.2268 30.3586 -28.2268 -11857.4 39.7766 48.1155 41.6502 -12750.6 GPRESSURE: 3009700 752.584 105.288 34.9969 -64.345 396.857 91.6719 -63.2964 87.1758 -1112.78 PRESSAVG: 3009700 720.562 -60.6919 85.5576 -60.6919 614.996 148.749 99.9961 150.817 -1252.77 GPRESSAVG: 3009700 721.527 -71.6156 89.2636 -50.8336 610.456 154.116 94.5089 144.836 -1249.92 ENERGY: 3009700 6431.6743 12363.1463 5009.2597 260.0926 -113446.5653 1311.0983 1.1047 0.0000 35061.3719 -53008.8175 307.1859 -88070.1894 -52824.5036 308.5530 -12085.9343 12.2191 457432.4696 27.5969 27.3546 SMD 3009800 -23.1017 -6.46237 -24.0593 0 0 -45.9046 PRESSURE: 3009800 -11422 233.33 152.876 233.33 -11634.6 -94.3154 164.528 -94.8547 -13456.4 GPRESSURE: 3009800 667.661 158.851 10.1559 50.8839 562.923 34.2777 -12.1559 -127.479 -1439.01 PRESSAVG: 3009800 748.919 -85.9875 -13.0189 -85.9875 490.028 -6.2228 0.783321 -5.79621 -1231.01 GPRESSAVG: 3009800 743.692 -73.9317 -13.7024 -96.4036 504.268 -11.8555 2.13766 -4.4559 -1231.43 ENERGY: 3009800 6346.4905 12194.3438 5008.3925 261.2293 -113371.3748 1325.3105 1.1513 0.0000 35210.4751 -53023.9818 308.4923 -88234.4569 -52839.3588 308.2189 -12171.0109 -69.4759 457279.2451 2.6461 5.5103 SMD 3009900 -23.3417 -6.8528 -24.1976 0 0 -36.366 PRESSURE: 3009900 -11039.6 62.5392 61.5362 62.5392 -11309.5 -27.4869 66.5929 -35.4792 -12721.1 GPRESSURE: 3009900 1183.1 46.7693 28.1966 -16.4009 749.093 181.684 -15.1679 117.663 -669.713 PRESSAVG: 3009900 843.34 61.1667 34.2554 61.1667 482.741 162.81 42.9743 158.625 -1354.44 GPRESSAVG: 3009900 849.222 53.9354 43.3258 69.9523 476.844 172.239 44.4106 159.427 -1355.25 ENERGY: 3009900 6278.8404 12300.9575 4891.0243 255.8947 -113569.3039 1482.7869 1.0571 0.0000 35346.4457 -53012.2972 309.6836 -88358.7430 -52825.7060 309.0047 -11690.0500 420.8264 455679.9293 -9.4522 -9.7267 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3010000 -23.4975 -6.52504 -24.251 0 0 -32.7237 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3010000 -11765.4 -96.922 -254.295 -96.922 -11675.8 -179.355 -249.603 -183.665 -13735 GPRESSURE: 3010000 486.221 -109.099 -351.148 -115.841 434.624 -200.356 -352.553 128.256 -1517.4 PRESSAVG: 3010000 730.952 23.8325 13.7057 23.8325 527.033 118.233 18.0783 111.277 -1240.64 GPRESSAVG: 3010000 729.679 36.9524 11.8143 9.09384 524.732 114.999 13.9096 107.691 -1238.52 TIMING: 3010000 CPU: 70026.6, 0.023332/step Wall: 70026.6, 0.023332/step, 19.3785 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010000 6376.8268 12262.1661 4991.8027 250.7458 -113362.2241 1286.7146 0.3919 0.0000 35157.2741 -53036.3021 308.0262 -88193.5762 -52851.4138 308.7331 -12392.0398 -198.8509 455984.5726 5.7807 5.2974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3010000 WRITING COORDINATES TO DCD FILE AT STEP 3010000 WRITING COORDINATES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART VELOCITIES SMD 3010100 -23.1713 -6.26472 -23.7564 0 0 -67.1557 PRESSURE: 3010100 -11703.9 -264.755 -190.813 -264.755 -11843.9 212 -187.358 213.032 -13628.3 GPRESSURE: 3010100 605.43 -193.587 -92.4702 -121.488 373.773 169.169 -51.9038 7.29319 -1586.35 PRESSAVG: 3010100 732.445 -61.7916 9.69531 -61.7916 624.204 184.178 14.0871 183.201 -1245.22 GPRESSAVG: 3010100 734.819 -69.7825 10.1542 -50.1056 624.487 167.247 15.5809 176.502 -1249.45 ENERGY: 3010100 6276.0976 12242.1075 4989.2760 258.1829 -113234.9163 1095.7673 1.3669 0.0000 35366.5055 -53005.6127 309.8593 -88372.1181 -52819.4325 309.5211 -12392.0504 -202.3838 455825.4926 37.1441 36.6206 SMD 3010200 -23.102 -6.25041 -23.6198 0 0 -76.7198 PRESSURE: 3010200 -11208.4 -347.963 31.1526 -347.963 -11234.6 191.232 37.2767 187.811 -13195.9 GPRESSURE: 3010200 941.663 -140.845 -115.944 -188.358 1176.78 99.7507 183.695 141.534 -888.004 PRESSAVG: 3010200 705.043 -109.545 116.899 -109.545 555.59 76.312 122.134 72.7734 -1284.49 GPRESSAVG: 3010200 695.716 -106.162 107.784 -110.002 556.182 88.0491 124.102 80.8004 -1282.21 ENERGY: 3010200 6303.4182 12320.5046 4977.6878 248.0013 -113692.7540 1395.2437 1.4974 0.0000 35499.8460 -52946.5550 311.0276 -88446.4010 -52762.5487 309.5235 -11879.6219 410.1448 455648.4403 -7.9517 -10.1027 SMD 3010300 -23.315 -6.63719 -23.8161 0 0 -63.1468 PRESSURE: 3010300 -10978.1 119.088 106.03 119.088 -11428 355.981 114.31 350.089 -13018.2 GPRESSURE: 3010300 1116.46 29.2193 25.2482 119.049 529.587 19.7313 86.4277 -30.4549 -998.993 PRESSAVG: 3010300 723.406 -171.196 -4.52846 -171.196 587.102 92.6268 1.97878 89.6019 -1340.54 GPRESSAVG: 3010300 728.971 -166.929 2.0655 -173.023 583.897 88.295 -1.32878 93.329 -1348.31 ENERGY: 3010300 6337.7847 12362.2431 4995.4483 228.1485 -113494.4502 1444.9736 2.1095 0.0000 35164.2294 -52959.5130 308.0871 -88123.7424 -52782.2355 309.4009 -11808.1125 215.6839 455859.7725 -10.0091 -11.8132 SMD 3010400 -22.9511 -6.93546 -24.5502 0 0 -12.2158 PRESSURE: 3010400 -10929.9 0.308475 184.729 0.308475 -11178.9 176.783 197.373 173.561 -12694.2 GPRESSURE: 3010400 1333.47 -111.529 44.5466 -144.221 968.544 70.7461 -64.5456 -30.3102 -625.968 PRESSAVG: 3010400 796.534 -110.012 -5.38001 -110.012 519.553 30.44 5.42459 25.4018 -1299.57 GPRESSAVG: 3010400 797.425 -112.032 -3.94283 -100.578 517.639 38.2428 9.2211 28.7449 -1285.22 ENERGY: 3010400 6345.8688 12190.2124 4996.6466 225.9646 -113464.4501 1568.7561 1.5241 0.0000 35172.8904 -52962.5870 308.1630 -88135.4774 -52780.5205 308.6627 -11600.9951 558.6817 455704.9571 5.5065 9.9470 SMD 3010500 -22.8135 -6.90644 -25.0733 0 -0 24.0581 PRESSURE: 3010500 -11579.4 -386.507 309.166 -386.507 -11303.9 577.112 319.939 574.338 -13264.4 GPRESSURE: 3010500 794.683 -279.939 190.83 -157.616 764.689 390.801 362.067 410.372 -1060.94 PRESSAVG: 3010500 777.158 -203.197 82.7262 -203.197 546.844 159.875 95.9464 156.143 -1266.81 GPRESSAVG: 3010500 780.107 -217.511 71.2521 -207.307 551.856 157.623 90.4701 141.28 -1280.16 ENERGY: 3010500 6417.5246 12246.2680 4985.2069 215.0404 -113349.5321 1448.7999 1.2013 0.0000 34943.1362 -53092.3547 306.1500 -88035.4910 -52900.4992 308.6280 -12049.2081 166.1434 456226.2734 19.0652 17.2684 SMD 3010600 -23.0632 -6.91582 -24.7633 0 -0 2.45187 PRESSURE: 3010600 -11662 -155.514 -107.083 -155.514 -11312.6 53.1069 -104.885 46.4906 -13371 GPRESSURE: 3010600 296.95 -25.0167 11.8272 -51.4876 263.988 310.181 -33.8223 52.7827 -1297.56 PRESSAVG: 3010600 676.5 -148.819 16.4518 -148.819 479.654 233.141 25.3267 226.083 -1156.12 GPRESSAVG: 3010600 668.491 -140.214 24.3491 -156.57 475.826 226.273 29.4054 238.936 -1149.32 ENERGY: 3010600 6367.2208 12229.4772 4994.2618 238.9110 -113061.9469 1097.5082 0.7178 0.0000 35010.7430 -53123.1070 306.7424 -88133.8500 -52939.4061 307.7529 -12115.2231 -245.5421 456650.7705 0.0122 -1.6663 SMD 3010700 -22.7289 -6.90031 -24.4834 0 0 -17.0632 PRESSURE: 3010700 -11596.5 -200.122 339.186 -200.122 -11899.1 45.7813 337.593 50.5963 -12968.4 GPRESSURE: 3010700 663.134 -250.207 63.4856 -96.5863 132.279 71.6835 133.006 57.7114 -1040.03 PRESSAVG: 3010700 737.346 -171.214 7.18745 -171.214 451.019 166.978 11.1575 168.194 -1218.23 GPRESSAVG: 3010700 753.663 -165.194 7.26785 -160.242 454.94 171.451 7.94882 166.081 -1220.87 ENERGY: 3010700 6398.1659 12154.3733 4964.2619 266.1756 -113164.7665 999.9808 1.7259 0.0000 35232.2898 -53147.7932 308.6834 -88380.0830 -52960.9023 308.5366 -12154.6722 -81.5388 456621.6982 -9.9542 -4.0902 SMD 3010800 -22.7233 -6.35969 -24.2993 0 0 -29.925 PRESSURE: 3010800 -12011.3 303.012 440.712 303.012 -12102.6 829.638 441.298 837.308 -13579.6 GPRESSURE: 3010800 611.983 98.7454 287.837 364.393 185.285 415.565 99.0779 516.785 -1402.09 PRESSAVG: 3010800 745.514 18.7877 134.706 18.7877 486.165 145.739 134.431 152.913 -1243.64 GPRESSAVG: 3010800 741.713 17.4703 132.633 1.40237 489.378 139.896 127.241 146.837 -1241.67 ENERGY: 3010800 6290.5722 12215.7721 5020.0915 249.8594 -113139.5537 1134.4778 1.8353 0.0000 35170.1086 -53056.8367 308.1386 -88226.9453 -52873.3011 308.4378 -12564.5110 -201.6073 456092.7611 -3.9878 -3.5247 SMD 3010900 -23.3053 -6.30554 -23.9675 0 0 -53.0498 PRESSURE: 3010900 -11647.4 -311.944 152.387 -311.944 -11962.9 213.946 155.474 217.362 -14080.3 GPRESSURE: 3010900 842.184 -247.507 -162.947 -224.878 245.389 159.436 -3.68352 -4.3017 -1740.16 PRESSAVG: 3010900 737.762 -58.4204 46.3725 -58.4204 535.972 136.321 47.3504 142.143 -1238.38 GPRESSAVG: 3010900 724.58 -62.8083 40.1556 -50.5573 540.613 142.21 56.9547 138.217 -1239.8 ENERGY: 3010900 6353.6328 12209.9970 4965.7398 244.6419 -113409.1327 1338.9824 1.1688 0.0000 35206.8329 -53088.1371 308.4604 -88294.9700 -52905.4310 308.6569 -12563.5122 -217.5274 455756.1106 11.7844 8.4628 SMD 3011000 -23.8544 -6.18206 -23.7728 0 0 -66.6472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3011000 -10980.3 -487.705 409.258 -487.705 -10979 241.252 424.954 235.536 -12683.7 GPRESSURE: 3011000 1438.89 -204.007 120.506 -195.793 1178.91 95.7948 101.48 182.913 -356.916 PRESSAVG: 3011000 715.395 -172.551 2.81526 -172.551 404.776 51.8432 15.6189 53.4255 -1245.8 GPRESSAVG: 3011000 714.489 -168.45 7.91289 -166.647 403.559 57.403 20.7299 52.4733 -1247.12 TIMING: 3011000 CPU: 70049.8, 0.0232228/step Wall: 70049.8, 0.0232228/step, 19.2814 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3011000 6318.9248 12249.5776 4944.5769 242.9772 -113650.0948 1659.7308 1.0477 0.0000 35160.9346 -53072.3252 308.0582 -88233.2598 -52887.5518 308.8267 -11547.6650 753.6272 455354.7103 -41.8766 -43.0229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3011000 WRITING COORDINATES TO DCD FILE AT STEP 3011000 WRITING COORDINATES TO RESTART FILE AT STEP 3011000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3011000 FINISHED WRITING RESTART VELOCITIES SMD 3011100 -23.7025 -6.28623 -23.6983 0 0 -71.8888 PRESSURE: 3011100 -12230.1 -124.681 -84.2782 -124.681 -11803.4 42.6042 -66.8472 43.8523 -13757.8 GPRESSURE: 3011100 251.649 -77.7504 -285.697 -8.54193 352.306 58.7539 -251.708 312.865 -1540.92 PRESSAVG: 3011100 686.424 -139.484 76.4365 -139.484 555.744 157.075 95.6864 154.856 -1270.46 GPRESSAVG: 3011100 689.859 -139.114 73.6684 -134.088 543.699 140.26 96.0967 173.525 -1262.19 ENERGY: 3011100 6504.3697 12021.3264 4952.5414 241.3426 -113199.4927 1152.2775 1.0474 0.0000 35204.8568 -53121.7310 308.4431 -88326.5878 -52940.7920 308.5766 -12597.1338 -312.3215 456421.2571 -9.4313 -9.5445 SMD 3011200 -23.4472 -6.2963 -23.6043 0 0 -78.4893 PRESSURE: 3011200 -11070.7 -159.693 258.609 -159.693 -11379.9 103.544 263.112 109.714 -13124.3 GPRESSURE: 3011200 823.641 -59.0259 241.537 -59.9265 744.857 119.912 271.413 94.6217 -807.704 PRESSAVG: 3011200 745.694 -125.529 1.36337 -125.529 496.901 134.92 13.0663 136.69 -1197.26 GPRESSAVG: 3011200 738.519 -129.592 11.1723 -132.341 502.875 148.144 9.62007 123.058 -1194.58 ENERGY: 3011200 6418.1937 12158.8588 5003.5855 235.7788 -113580.2422 1459.2649 0.6605 0.0000 35116.3434 -53187.5567 307.6676 -88303.9001 -53001.4208 308.6545 -11858.3086 253.5982 454675.7520 15.1102 15.6056 SMD 3011300 -23.6568 -6.08054 -23.4782 0 0 -87.3185 PRESSURE: 3011300 -11245.8 -385.912 -96.7078 -385.912 -11738.4 99.2323 -85.8041 102.147 -13375.8 GPRESSURE: 3011300 630.705 -217.245 59.8052 -216.947 501.202 168.117 -67.3597 200.514 -1514.8 PRESSAVG: 3011300 752.332 13.2266 7.44222 13.2266 497.016 10.0124 13.4466 14.5977 -1152.26 GPRESSAVG: 3011300 765.858 11.0792 10.7914 12.0723 504.687 0.511738 20.8557 14.7181 -1163.54 ENERGY: 3011300 6391.2626 12146.4642 4968.2759 241.3309 -113196.3002 1105.3665 0.7845 0.0000 35142.0800 -53200.7354 307.8930 -88342.8154 -53013.5419 308.2217 -12120.0056 -127.6325 456292.7152 32.3620 35.6692 SMD 3011400 -23.8698 -6.10127 -23.7203 0 0 -70.5671 PRESSURE: 3011400 -10920.3 -502.937 -161.195 -502.937 -11863.7 -42.1656 -146.6 -38.8967 -12707.2 GPRESSURE: 3011400 791.315 -490.731 89.8708 -289.682 834.581 92.0247 72.2556 164.755 -645.462 PRESSAVG: 3011400 653.341 -152.257 -19.0012 -152.257 422.945 45.8384 -2.69952 50.5895 -1127.03 GPRESSAVG: 3011400 652.384 -157.41 -25.9042 -140.597 422.238 52.7404 -4.11474 52.1844 -1128.68 ENERGY: 3011400 6347.1110 12229.7714 4980.5970 245.4166 -113521.1592 1394.5710 1.6152 0.0000 35021.2833 -53300.7936 306.8347 -88322.0769 -53119.1183 308.3191 -11830.3994 326.8113 456151.1363 -16.9137 -18.0189 SMD 3011500 -24.0039 -6.42235 -23.8908 0 0 -58.7901 PRESSURE: 3011500 -11470.2 -241.308 -99.8552 -241.308 -12025.3 243.33 -91.1913 246.145 -13255.2 GPRESSURE: 3011500 796.682 -111.134 -52.0606 -244.762 550.59 187.352 -48.2365 127.672 -1197.43 PRESSAVG: 3011500 688.38 -183.12 8.0161 -183.12 424.311 22.757 19.2779 24.333 -1117.94 GPRESSAVG: 3011500 689.728 -176.138 7.26717 -192.096 405.836 29.6873 24.1644 22.5029 -1106.93 ENERGY: 3011500 6462.2475 12199.0719 4945.3669 231.2551 -113641.7482 1458.3429 1.1750 0.0000 35174.1710 -53170.1179 308.1742 -88344.2889 -52987.0329 308.6415 -12250.2305 49.9471 456705.2577 -1.7509 -3.7891 SMD 3011600 -23.8257 -6.51606 -24.1772 0 0 -38.9608 PRESSURE: 3011600 -11544.6 -494.947 328.116 -494.947 -12238.9 323.241 334.736 331.082 -12996.3 GPRESSURE: 3011600 439.832 -402.461 274.343 -292.006 142.177 106.578 131.387 117.566 -1270.74 PRESSAVG: 3011600 848.753 -93.0518 88.0122 -93.0518 342.463 126.427 95.057 132.798 -1243.09 GPRESSAVG: 3011600 839.947 -104.125 95.6737 -90.6974 352.415 119.55 84.1024 135.807 -1246.9 ENERGY: 3011600 6379.0267 12238.6342 5020.9964 238.9584 -113140.7025 1027.9076 0.4401 0.0000 35088.4251 -53146.3139 307.4230 -88234.7390 -52960.7205 308.0068 -12259.9250 -229.5780 457755.3530 -17.2899 -18.1779 SMD 3011700 -23.8072 -6.44034 -24.2104 0 0 -36.7299 PRESSURE: 3011700 -11277.5 -174.854 -306.031 -174.854 -11913.6 105.397 -294.016 124.422 -13789.6 GPRESSURE: 3011700 680.876 -197.372 -144.967 -60.3966 272.049 -202.086 -146.22 9.39924 -1825.63 PRESSAVG: 3011700 956.228 -121.359 -59.0147 -121.359 339.674 110.721 -49.2393 126.54 -1152.12 GPRESSAVG: 3011700 954.019 -118.627 -66.6842 -121.118 342.164 111.516 -49.05 119.968 -1151.81 ENERGY: 3011700 6393.7027 12198.4360 4977.4211 261.1688 -113062.9403 1052.3480 1.9543 0.0000 35084.9618 -53092.9475 307.3926 -88177.9094 -52904.3142 308.2890 -12326.9021 -290.9017 457819.6643 47.9261 48.1244 SMD 3011800 -23.9819 -6.62218 -24.0381 0 0 -48.7681 PRESSURE: 3011800 -11393.5 376.51 -185.125 376.51 -11776 156.512 -170.439 177.249 -13068.6 GPRESSURE: 3011800 654.59 115.254 -187.401 104.941 465.329 6.49506 -177.288 160.431 -1085.39 PRESSAVG: 3011800 839.696 -41.1209 -129.338 -41.1209 419.269 75.38 -119.355 95.5526 -1272.92 GPRESSAVG: 3011800 839.66 -38.7249 -126.773 -48.4702 420.838 78.9269 -129.754 101.739 -1266.82 ENERGY: 3011800 6410.7336 12181.2760 5042.7281 240.6141 -113248.4423 1191.7259 1.7046 0.0000 35016.9341 -53162.7259 306.7966 -88179.6600 -52982.0024 308.1888 -12079.3815 11.5095 456756.2969 -4.6501 -2.1074 SMD 3011900 -23.9028 -6.23405 -24.146 0 0 -41.3378 PRESSURE: 3011900 -11189.4 82.2939 -217.651 82.2939 -12337.6 148.105 -206.076 157.996 -13179.5 GPRESSURE: 3011900 752.988 264.119 24.5616 33.2308 129.669 112.099 -146.133 70.9724 -1335.13 PRESSAVG: 3011900 756.354 18.0887 50.5986 18.0887 325.78 101.818 60.9877 115.024 -1129.19 GPRESSAVG: 3011900 768.734 20.2091 49.0892 24.8648 321.505 111.305 68.6225 111.378 -1137.84 ENERGY: 3011900 6391.3048 12035.5669 5011.8791 238.3808 -113263.5599 1186.0576 0.6353 0.0000 35253.4765 -53146.2590 308.8690 -88399.7354 -52962.5125 308.2070 -12235.5126 -150.8230 457407.4235 -15.6849 -15.8685 SMD 3012000 -23.8525 -6.50714 -24.2985 0 0 -30.8166 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3012000 -11624.4 293.398 -125.204 293.398 -11855.2 -91.794 -109.258 -85.6233 -13067.4 GPRESSURE: 3012000 379.488 126.79 -47.3838 122.223 397.382 -105.968 -82.619 -329.203 -921.759 PRESSAVG: 3012000 810.299 41.3738 -23.7544 41.3738 298.838 27.1716 -8.27991 36.9185 -1018.2 GPRESSAVG: 3012000 802.131 43.2324 -19.3773 34.8042 308.543 8.05955 -9.32959 45.0904 -1017.54 TIMING: 3012000 CPU: 70073, 0.0231665/step Wall: 70073, 0.0231665/step, 19.2282 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3012000 6336.5895 12116.8820 5060.0052 259.8760 -113313.3370 1311.2949 0.6668 0.0000 35121.2497 -53106.7728 307.7105 -88228.0225 -52914.7500 308.2880 -12182.3273 -48.2965 457541.9427 30.3134 31.0445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3012000 WRITING COORDINATES TO DCD FILE AT STEP 3012000 WRITING COORDINATES TO RESTART FILE AT STEP 3012000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3012000 FINISHED WRITING RESTART VELOCITIES SMD 3012100 -23.5687 -6.61651 -24.6808 0 0 -4.32373 PRESSURE: 3012100 -11324.4 337.41 2.74128 337.41 -12100.8 56.8882 26.0432 59.772 -13454.1 GPRESSURE: 3012100 936.659 268.67 -0.732807 240.116 185.727 -29.6506 12.026 42.4079 -1178.61 PRESSAVG: 3012100 798.464 125.643 -30.8814 125.643 385.664 95.9976 -9.31587 99.12 -1185.89 GPRESSAVG: 3012100 799.566 126.427 -30.1385 123.748 376.662 100.325 -10.3281 92.7069 -1184.12 ENERGY: 3012100 6324.7401 12365.3640 5028.4941 246.3779 -113466.4987 1272.9645 2.1204 0.0000 35153.6345 -53072.8033 307.9943 -88226.4379 -52889.4106 308.8536 -12293.0804 -18.7413 457922.8881 -0.5855 -2.6304 SMD 3012200 -23.3976 -6.65179 -24.7299 0 0 -0.976337 PRESSURE: 3012200 -11815.7 195.948 -70.925 195.948 -11696.1 -35.8972 -54.4761 -34.6647 -13112.2 GPRESSURE: 3012200 553.671 127.551 58.5948 23.6148 609.337 -36.644 119.084 -148.709 -1028.23 PRESSAVG: 3012200 785.147 3.34313 33.0073 3.34313 399.819 38.2203 50.2346 38.0127 -1160.47 GPRESSAVG: 3012200 792.548 2.34974 27.2761 11.5695 398.33 47.0299 52.0211 39.9353 -1159.43 ENERGY: 3012200 6384.4977 12082.0717 4962.2953 258.2514 -113281.6064 1399.8210 0.6564 0.0000 35009.1412 -53184.8716 306.7283 -88194.0128 -53003.7854 308.9335 -12207.9919 44.9248 457005.2651 8.1637 10.4844 LDB: ============= START OF LOAD BALANCING ============== 70122.1 LDB: ============== END OF LOAD BALANCING =============== 70122.1 SMD 3012300 -23.3462 -6.77977 -24.6099 0 0 -9.38605 PRESSURE: 3012300 -11270.6 -66.0962 -163.373 -66.0962 -11814.2 137.678 -141.6 146.08 -13219.2 GPRESSURE: 3012300 900.501 91.816 49.2977 -220.149 292.988 -18.246 8.82061 26.1908 -1164.76 PRESSAVG: 3012300 845.783 61.5571 -70.2128 61.5571 473.473 13.9417 -48.4081 21.1257 -1299.24 GPRESSAVG: 3012300 838.817 57.2823 -70.7894 52.9156 482.113 20.4831 -49.9394 19.296 -1309.21 ENERGY: 3012300 6336.6109 12254.3234 4984.2107 244.2759 -113253.5689 1241.2011 1.2760 0.0000 35065.6653 -53126.0056 307.2236 -88191.6708 -52940.9123 307.8177 -12101.3350 9.5771 458223.1400 6.6713 3.9081 LDB: ============= START OF LOAD BALANCING ============== 70124.4 LDB: TIME 70124.4 LOAD: AVG 1.54582 MAX 1.61879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26349 LDB: TIME 70124.4 LOAD: AVG 1.54582 MAX 1.61879 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26349 LDB: ============== END OF LOAD BALANCING =============== 70124.4 SMD 3012400 -23.4159 -6.47045 -24.4436 0 0 -21.013 PRESSURE: 3012400 -11695.8 409.063 -65.1385 409.063 -11893.6 194.304 -27.9584 195.679 -13799.6 GPRESSURE: 3012400 447.8 320.301 174.471 229.953 -6.65731 126.288 -125.606 210.181 -1474.18 PRESSAVG: 3012400 799.37 42.0871 -6.57637 42.0871 483.948 109.977 23.7117 114.842 -1280.56 GPRESSAVG: 3012400 787.62 46.8435 -10.7712 56.8747 479.127 94.4929 27.3838 123.188 -1268.19 ENERGY: 3012400 6387.6724 12200.7440 4998.0041 245.4308 -113064.2732 1005.7904 1.9551 0.0000 35100.0660 -53124.6105 307.5249 -88224.6765 -52935.3888 308.1600 -12463.0157 -344.3454 456567.2908 0.9207 -0.4821 SMD 3012500 -23.5935 -6.31532 -24.1366 0 0 -42.4068 PRESSURE: 3012500 -11513.2 368.24 -428.701 368.24 -11621.5 35.8985 -395.958 43.4021 -13818.9 GPRESSURE: 3012500 549.57 366.591 -307.501 282.929 632.158 -115.598 -270.203 -0.414019 -1286.96 PRESSAVG: 3012500 772.246 99.886 -5.75829 99.886 465.408 112.381 29.0157 119.613 -1274 GPRESSAVG: 3012500 787.22 96.5055 0.195221 101.481 463.339 120.311 32.4765 109.124 -1270.19 ENERGY: 3012500 6344.1344 12121.4019 5025.4295 269.5330 -113091.9660 1105.8396 1.7015 0.0000 35041.6040 -53182.3221 307.0127 -88223.9260 -53002.1532 308.1230 -12317.8651 -35.0758 456372.2128 -12.1141 -6.5452 SMD 3012600 -23.4798 -6.04877 -24.1124 0 0 -44.1583 PRESSURE: 3012600 -10775.7 -31.2163 -119.968 -31.2163 -11854.2 -157.212 -104.865 -156.439 -12694.8 GPRESSURE: 3012600 1484.65 -121.505 -217.261 95.7347 900.828 -138.38 -264.762 -59.597 -365.874 PRESSAVG: 3012600 735.952 19.3903 -27.8612 19.3903 405.451 229.673 -4.5508 233.803 -1194.73 GPRESSAVG: 3012600 729.104 27.9967 -32.1344 2.95356 415.322 228.785 -13.2429 234.399 -1204.07 ENERGY: 3012600 6387.2414 12257.7720 5020.3720 242.8061 -113781.3694 1566.0809 0.7562 0.0000 35177.4933 -53128.8476 308.2033 -88306.3409 -52951.1903 309.0471 -11774.9115 673.2015 453893.8330 -17.7745 -19.8820 SMD 3012700 -23.0601 -6.24021 -24.401 0 0 -24.1771 PRESSURE: 3012700 -11394.1 -254.427 -21.2317 -254.427 -11775.7 -17.7703 2.60521 -17.212 -13611.1 GPRESSURE: 3012700 811.385 -231.676 148.578 -96.1587 595.784 -32.8844 -86.4736 63.2178 -1100.78 PRESSAVG: 3012700 796.518 0.0512786 -113.442 0.0512786 430.573 -14.4838 -93.8636 -12.5148 -1262.8 GPRESSAVG: 3012700 797.752 -6.1597 -112.665 -3.25145 425.916 -17.4476 -88.4121 -17.7856 -1265.44 ENERGY: 3012700 6396.8996 12287.2880 4968.9557 240.4085 -113383.3785 1207.7171 0.9063 0.0000 35159.8312 -53121.3720 308.0486 -88281.2032 -52937.5120 309.5593 -12260.2766 102.1314 455254.3489 -11.9019 -13.9224 SMD 3012800 -23.1431 -6.16271 -23.9341 0 0 -56.6901 PRESSURE: 3012800 -11267.9 -58.9437 -90.0574 -58.9437 -11488.4 -166.411 -64.5439 -171.321 -13418.3 GPRESSURE: 3012800 811.901 -25.6611 -213.362 -27.0686 796.442 -190.487 -127.797 -122.045 -1335.69 PRESSAVG: 3012800 719.513 -36.7841 62.0585 -36.7841 447.76 15.6892 84.0053 12.3347 -1253.9 GPRESSAVG: 3012800 724.427 -39.0355 68.367 -23.9581 447.985 17.3204 80.3367 21.7242 -1255.33 ENERGY: 3012800 6438.6671 12234.3096 4969.7882 254.0439 -113548.6873 1406.8803 1.1685 0.0000 35164.2791 -53079.5507 308.0875 -88243.8298 -52897.7377 308.5759 -12058.1956 90.8847 455858.7192 -28.8758 -27.6382 SMD 3012900 -23.1557 -6.42066 -23.9647 0 0 -54.6316 PRESSURE: 3012900 -11883.3 182.825 32.8809 182.825 -12052.3 -7.3144 69.8353 -16.9722 -14035.8 GPRESSURE: 3012900 242.117 254.251 -264.583 101.171 -126.712 12.2979 -131.205 -92.3327 -2008.09 PRESSAVG: 3012900 771.376 -37.9832 -12.5604 -37.9832 601.811 -68.2856 18.2006 -78.2031 -1382.02 GPRESSAVG: 3012900 760.39 -36.071 -14.5884 -33.8801 595.352 -75.5528 20.6315 -72.0975 -1371.29 ENERGY: 3012900 6377.4359 12229.6653 4943.5394 240.3051 -113106.0215 888.1124 2.1158 0.0000 35331.8175 -53093.0301 309.5554 -88424.8476 -52908.3418 309.2677 -12657.1403 -630.8947 457469.0126 -2.9442 -5.1823 SMD 3013000 -23.0308 -6.33739 -24.0572 0 0 -48.2708 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3013000 -11343.6 153.154 176.006 153.154 -11751.8 0.0491946 199.107 -8.91073 -13168.4 GPRESSURE: 3013000 1064.67 27.2154 -71.8047 168.628 325.029 -113.999 -18.3903 132.585 -997.568 PRESSAVG: 3013000 743.174 -43.8679 -22.1317 -43.8679 502.966 12.8779 3.31769 5.52905 -1286.38 GPRESSAVG: 3013000 748.824 -43.3388 -24.2193 -53.5393 503.24 17.5294 5.4493 1.26984 -1285.52 TIMING: 3013000 CPU: 70096.3, 0.0232665/step Wall: 70096.3, 0.0232665/step, 19.3047 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3013000 6385.0963 12343.0816 5015.0521 226.2898 -113390.0456 1198.8885 1.2754 0.0000 35096.7215 -53123.6405 307.4956 -88220.3620 -52946.9319 308.9579 -12087.9236 130.7108 456482.4345 -13.4129 -11.1533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3013000 WRITING COORDINATES TO DCD FILE AT STEP 3013000 WRITING COORDINATES TO RESTART FILE AT STEP 3013000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3013000 FINISHED WRITING RESTART VELOCITIES SMD 3013100 -22.9363 -6.08472 -24.0067 0 0 -51.855 PRESSURE: 3013100 -11996.4 -238.102 -37.9142 -238.102 -11914.5 209.183 -12.0942 200.515 -13713.4 GPRESSURE: 3013100 305.371 -20.317 -247.613 -82.5538 202.455 144.651 100.08 -11.6778 -1538.6 PRESSAVG: 3013100 739.294 -11.0311 -9.99496 -11.0311 489.016 43.3119 11.3293 31.7812 -1209.8 GPRESSAVG: 3013100 740.323 -13.2532 -9.94256 -18.2004 501.162 48.1445 18.7087 32.7462 -1219.08 ENERGY: 3013100 6444.2664 12277.4506 4978.9407 237.9820 -113409.5733 1062.5970 1.5658 0.0000 35268.0854 -53138.6854 308.9970 -88406.7708 -52956.0310 309.1256 -12541.4338 -343.5929 456698.5542 6.1707 7.4670 SMD 3013200 -22.9605 -6.14294 -24.0256 0 0 -50.6111 PRESSURE: 3013200 -11284.7 -181.595 -5.91097 -181.595 -11611.5 453.726 16.4059 449.008 -13038.8 GPRESSURE: 3013200 883.609 -56.5887 41.6587 -121.251 630.094 263.525 120.72 383.547 -893.881 PRESSAVG: 3013200 811.119 82.2829 23.7002 82.2829 486.866 65.8589 50.6963 54.8994 -1249.25 GPRESSAVG: 3013200 812.271 87.9225 20.5235 96.5789 482.409 65.9878 45.6186 42.3694 -1247.13 ENERGY: 3013200 6381.8933 12206.6048 4957.2079 255.4209 -113641.8708 1291.5810 0.7690 0.0000 35358.4620 -53189.9320 309.7889 -88548.3940 -53001.4351 309.0296 -11978.3594 206.6070 455302.6502 16.2463 15.8516 SMD 3013300 -22.9636 -6.27827 -23.6497 0 0 -76.7967 PRESSURE: 3013300 -11897.6 -399.139 91.5246 -399.139 -11882.4 78.8844 119.015 73.1117 -13465.7 GPRESSURE: 3013300 688.024 -216.198 101.278 -103.083 442.397 113.878 148.039 132.151 -1117.82 PRESSAVG: 3013300 848.309 -6.30949 25.4608 -6.30949 534.408 24.0627 55.0145 18.6309 -1362.69 GPRESSAVG: 3013300 849.981 -13.5963 33.3133 -13.8435 526.899 18.5355 50.2415 25.3955 -1356.69 ENERGY: 3013300 6388.1092 12118.3661 5024.8105 243.6002 -113631.5852 1397.9188 1.6079 0.0000 35199.2131 -53257.9595 308.3936 -88457.1726 -53074.6978 308.7536 -12415.2395 4.1993 455858.0115 6.6764 6.7296 SMD 3013400 -22.8171 -6.60751 -23.6373 0 0 -77.7232 PRESSURE: 3013400 -11862.8 -293.068 -35.4522 -293.068 -11443.5 356.811 2.74316 348.507 -13686.4 GPRESSURE: 3013400 860.979 -82.0299 11.4308 -199.366 915.178 515.53 98.8113 311.054 -1365.62 PRESSAVG: 3013400 763.984 -90.9478 22.4423 -90.9478 557.399 139.667 57.4036 134.624 -1322.21 GPRESSAVG: 3013400 771.372 -94.6794 15.1049 -97.9165 556.726 130.572 50.0005 146.142 -1319.7 ENERGY: 3013400 6386.3210 12195.5842 5089.3510 262.0825 -113866.1792 1647.1283 2.7839 0.0000 35045.7071 -53237.2212 307.0487 -88282.9283 -53051.9050 308.0411 -12330.8961 136.8466 455114.4697 -0.2751 2.7982 SMD 3013500 -23.2648 -6.38077 -23.5054 0 0 -86.9596 PRESSURE: 3013500 -11584.9 -325.651 -27.6162 -325.651 -11170.6 85.7669 8.33584 68.4667 -12956.7 GPRESSURE: 3013500 1007.36 -54.5921 -229.154 -139.533 1005.36 7.74929 -13.4207 115.684 -825.926 PRESSAVG: 3013500 614.578 -71.1416 34.0938 -71.1416 664.819 83.2138 72.0674 69.1908 -1211.87 GPRESSAVG: 3013500 600.495 -67.363 26.5707 -69.4351 670.764 88.3813 81.5097 51.7125 -1221.04 ENERGY: 3013500 6346.6174 12287.2551 4962.3467 234.2428 -113375.5081 1288.8854 2.7764 0.0000 35073.0161 -53180.3682 307.2880 -88253.3843 -52996.0833 308.4116 -11904.0349 395.6003 454842.6108 22.5098 16.7393 SMD 3013600 -23.6323 -6.50408 -23.6338 0 0 -78.1097 PRESSURE: 3013600 -11543.2 270.809 -134.414 270.809 -11229 344.994 -108.022 329.028 -13333 GPRESSURE: 3013600 701.75 110.966 -14.4834 143.92 673.37 207.717 -92.0864 234.861 -1278.81 PRESSAVG: 3013600 619.739 -38.6299 -50.7231 -38.6299 534.295 7.00096 -22.0737 -11.2031 -1213.47 GPRESSAVG: 3013600 616.018 -27.2079 -34.5955 -43.3301 531.1 11.0121 -28.5269 -4.45834 -1217.96 ENERGY: 3013600 6437.8751 12310.2554 5058.9659 241.6251 -113543.5740 1372.7841 1.8028 0.0000 34997.9592 -53122.3064 306.6304 -88120.2656 -52939.8959 308.3156 -12035.0678 32.1027 454338.2413 -19.8120 -23.6150 SMD 3013700 -23.4114 -6.74614 -24.09 0 0 -46.4812 PRESSURE: 3013700 -11680.2 -85.6126 479.595 -85.6126 -11542.7 569.202 511.623 553.701 -13317.5 GPRESSURE: 3013700 463.092 -167.15 316.413 -101.709 314.124 311.748 381.578 430.82 -1538.14 PRESSAVG: 3013700 669.413 -93.6476 30.602 -93.6476 499.46 139.385 60.5302 121.136 -1122.05 GPRESSAVG: 3013700 678.8 -105.656 26.4092 -80.3119 495.694 136.837 64.0924 119.43 -1119.53 ENERGY: 3013700 6354.4017 12135.6388 4999.6489 255.6383 -113117.7932 1023.8842 3.0613 0.0000 35056.8074 -53288.7126 307.1459 -88345.5200 -53101.8553 308.4716 -12180.1308 -253.6430 456024.2155 15.6067 18.3202 SMD 3013800 -23.5429 -6.81238 -24.5272 0 0 -16.1723 PRESSURE: 3013800 -10942.2 -75.7439 362.236 -75.7439 -10854.7 120.355 390.328 112.2 -12509.7 GPRESSURE: 3013800 1221.77 41.5427 126.363 -42.3048 1069.5 -15.1882 194.773 59.9511 -706.211 PRESSAVG: 3013800 829.336 -137.286 40.027 -137.286 525.675 257.701 70.5225 243.051 -1307.63 GPRESSAVG: 3013800 825.221 -129.234 31.7046 -144.096 536.973 261.299 69.0477 242.176 -1306.84 ENERGY: 3013800 6302.0743 12171.0309 4935.5457 239.8562 -113506.2442 1432.4746 2.2053 0.0000 35133.8958 -53289.1613 307.8213 -88423.0571 -53104.2531 308.0439 -11435.5162 528.3535 455279.6528 15.7947 18.4514 SMD 3013900 -23.7867 -6.79209 -24.3049 0 0 -31.6888 PRESSURE: 3013900 -11565.7 -169.097 155.243 -169.097 -11593.7 294.456 176.317 280.538 -12805.4 GPRESSURE: 3013900 776.026 78.5634 74.7533 49.0449 638.172 118.833 35.1376 383.774 -986.162 PRESSAVG: 3013900 631.575 -101.731 74.1557 -101.731 382.856 20.2564 99.4627 7.72777 -1082.07 GPRESSAVG: 3013900 640.961 -108.734 82.3134 -106.508 375.462 21.873 99.2964 4.03889 -1082.09 ENERGY: 3013900 6309.2635 12134.7468 5029.7265 250.1669 -113386.4193 1192.0464 1.5861 0.0000 35211.1996 -53257.6835 308.4986 -88468.8831 -53069.8416 307.6082 -11988.2587 142.6787 456359.1262 -22.5456 -21.8905 SMD 3014000 -24.1666 -6.25011 -23.763 0 0 -69.409 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3014000 -12061.6 32.6974 -90.1294 32.6974 -11950.3 -39.2353 -70.9369 -38.0603 -12724.8 GPRESSURE: 3014000 571.209 154.408 -145.609 -29.2746 363.734 61.5355 25.9654 67.3492 -891.851 PRESSAVG: 3014000 746.941 -144.384 23.2465 -144.384 500.569 103.266 37.6505 97.7925 -1188.56 GPRESSAVG: 3014000 747.737 -144.869 7.84509 -145.626 502.97 108.703 38.2588 100.505 -1177.05 TIMING: 3014000 CPU: 70119.5, 0.0232042/step Wall: 70119.5, 0.0232042/step, 19.2466 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3014000 6345.6227 12223.9730 5069.7005 252.8813 -113555.1585 1420.4684 1.8355 0.0000 35034.3952 -53206.2818 306.9496 -88240.6771 -53019.5436 308.1054 -12245.5688 14.3639 455247.5497 19.6498 24.5527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3014000 WRITING COORDINATES TO DCD FILE AT STEP 3014000 WRITING COORDINATES TO RESTART FILE AT STEP 3014000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3014000 FINISHED WRITING RESTART VELOCITIES SMD 3014100 -23.6358 -6.52865 -23.739 0 0 -71.1469 PRESSURE: 3014100 -11735.8 -483.723 360.451 -483.723 -11958.5 308.183 387.058 311.858 -13259.8 GPRESSURE: 3014100 734.327 -314.754 137.038 -363.494 417.628 193.274 367.181 123.139 -1071.69 PRESSAVG: 3014100 725.227 -120.313 72.4318 -120.313 377.306 132.112 97.8453 132.781 -1073.57 GPRESSAVG: 3014100 725.434 -115.234 88.4359 -119.013 376.148 125.318 97.7071 136.951 -1076.77 ENERGY: 3014100 6327.3367 12178.4605 5041.1614 245.6240 -113362.5302 1192.4678 1.4168 0.0000 35186.4023 -53189.6608 308.2814 -88376.0630 -53009.6351 308.6561 -12318.0387 26.7561 455347.7410 9.6549 8.2692 SMD 3014200 -23.4044 -6.31308 -23.7898 0 0 -67.6878 PRESSURE: 3014200 -11692.3 -342.35 84.5983 -342.35 -11899.8 552.163 120.159 545.288 -13050.8 GPRESSURE: 3014200 916.963 -296.152 19.7316 -346.669 462.407 254.804 108.512 259.947 -950.098 PRESSAVG: 3014200 654.528 -124.643 -91.2452 -124.643 464.887 126.192 -59.7483 124.855 -1066.99 GPRESSAVG: 3014200 645.127 -120.685 -88.2604 -120.017 458.012 123.349 -64.6631 125.213 -1068.21 ENERGY: 3014200 6382.0567 12306.4249 4976.9554 258.3444 -113577.1371 1267.9751 3.1995 0.0000 35139.4972 -53242.6838 307.8704 -88382.1810 -53057.9161 308.9344 -12214.2911 143.0906 455543.8237 17.4744 11.6415 SMD 3014300 -23.3075 -6.57685 -23.46 0 0 -90.6724 PRESSURE: 3014300 -11836.5 -407.201 -134.858 -407.201 -11703.7 628.56 -99.6714 621.429 -13061.1 GPRESSURE: 3014300 652.579 -118.805 -324.821 -169.66 473.046 368.033 -236.045 401.598 -1319.92 PRESSAVG: 3014300 730.225 -71.8543 -0.138782 -71.8543 407.152 183.874 31.0473 178.486 -1108.7 GPRESSAVG: 3014300 734.404 -80.1099 -7.6517 -64.8082 405.612 189.922 31.9741 176.61 -1111.59 ENERGY: 3014300 6349.8909 12407.6731 4998.6132 247.5320 -113670.1081 1215.0259 2.0911 0.0000 35211.8041 -53237.4778 308.5039 -88449.2819 -53050.2012 308.6746 -12200.4057 -64.7644 456245.2508 9.5603 9.4745 SMD 3014400 -23.1152 -5.89541 -23.5689 0 0 -83.1704 PRESSURE: 3014400 -11489.8 -346.183 376.111 -346.183 -11901.6 178.842 406.87 176.194 -12947.2 GPRESSURE: 3014400 745.126 -235.652 70.5052 -141.663 474.306 -170.722 275.185 -32.9989 -1232.13 PRESSAVG: 3014400 754.702 -121.457 51.8271 -121.457 445.352 149.551 87.2059 143.076 -1167.31 GPRESSAVG: 3014400 757.083 -113.048 56.5703 -132.115 448.004 151.793 96.419 141.322 -1173.87 ENERGY: 3014400 6425.8052 12175.5324 5040.8533 262.1955 -113829.6895 1486.7045 1.4374 0.0000 35194.4583 -53242.7028 308.3520 -88437.1612 -53066.2254 308.6458 -12112.8640 -4.2339 455723.3409 10.9158 10.4057 SMD 3014500 -23.1728 -6.35082 -23.6236 0 0 -79.4401 PRESSURE: 3014500 -11162.2 -91.7114 -321.651 -91.7114 -11752.4 262.525 -295.019 263.711 -13055 GPRESSURE: 3014500 880.179 -125.535 -296.845 -25.5604 610.755 56.6902 -381.068 66.5061 -981.824 PRESSAVG: 3014500 704.535 -49.0342 -58.1475 -49.0342 454.606 160.621 -31.6177 161.235 -1098.41 GPRESSAVG: 3014500 698.997 -50.8982 -60.046 -37.2957 464.072 159.24 -32.4886 159.539 -1093.72 ENERGY: 3014500 6404.8551 12290.0652 5004.1782 235.3244 -113636.8234 1441.4537 1.2233 0.0000 35073.9289 -53185.7946 307.2960 -88259.7235 -52996.7306 309.0160 -11989.8579 169.7034 455876.7370 20.2447 23.1165 SMD 3014600 -23.2565 -6.3803 -24.3226 0 0 -30.9428 PRESSURE: 3014600 -11807.3 -162.241 69.5821 -162.241 -11220.8 448.085 111.688 453.703 -13411.8 GPRESSURE: 3014600 231.357 -195.286 78.5095 -357.279 627.287 -47.1825 6.58131 264.668 -1270.79 PRESSAVG: 3014600 724.588 -49.1179 -100.71 -49.1179 429.951 118.932 -65.0465 122.571 -1176.9 GPRESSAVG: 3014600 732.711 -59.2961 -99.0221 -52.0061 419.62 110.303 -75.1481 129.767 -1176.19 ENERGY: 3014600 6361.4137 12301.6569 4984.6070 255.0838 -113205.4098 1062.7418 3.4511 0.0000 35128.9701 -53107.4853 307.7782 -88236.4554 -52923.0783 308.3413 -12146.6391 -137.3834 456793.0596 -7.4554 -7.9525 SMD 3014700 -23.6057 -6.8739 -24.4753 0 0 -20.4064 PRESSURE: 3014700 -10849.2 -188.281 177.672 -188.281 -11124.4 643.676 209.273 655.413 -13191.8 GPRESSURE: 3014700 1311.43 -288.534 178.149 -231.155 940.991 343.214 -45.1043 385.855 -1038.63 PRESSAVG: 3014700 722.144 -68.8567 -26.1616 -68.8567 529.077 171.417 11.3758 182.968 -1200.2 GPRESSAVG: 3014700 724.592 -71.8668 -31.4322 -73.317 533.972 175.504 27.7558 179.846 -1201.4 ENERGY: 3014700 6283.9477 12274.0712 4948.7045 239.0606 -113433.0686 1360.8634 1.9819 0.0000 35204.4918 -53119.9475 308.4399 -88324.4393 -52930.8220 308.1370 -11721.7948 404.5968 455617.2878 17.0080 19.0550 SMD 3014800 -23.6076 -6.63332 -24.4983 0 0 -18.8809 PRESSURE: 3014800 -11213 -68.2888 334.725 -68.2888 -12611.1 87.2518 371.558 87.6127 -13242.3 GPRESSURE: 3014800 1012.24 -150.126 8.48491 -119.166 -41.0145 0.559658 93.5314 41.7447 -1081.33 PRESSAVG: 3014800 640.98 -66.877 -75.0888 -66.877 418.363 178.854 -40.2751 182.555 -1111.18 GPRESSAVG: 3014800 636.594 -57.9398 -67.9427 -68.9283 423.852 179.809 -45.469 180.961 -1109.47 ENERGY: 3014800 6349.4737 12299.9984 5022.5728 231.1037 -113782.9476 1296.8171 2.0990 0.0000 35482.3155 -53098.5674 310.8740 -88580.8829 -52911.5247 309.3180 -12355.4776 -36.7006 456310.0898 -17.2795 -16.3399 SMD 3014900 -23.1448 -6.47647 -23.974 0 0 -55.3767 PRESSURE: 3014900 -11563 467.304 471.453 467.304 -11918.7 -85.8454 498.433 -103.269 -13543.4 GPRESSURE: 3014900 860.245 204.853 354.325 10.0084 275.911 -247.818 203.988 -3.67346 -1474.47 PRESSAVG: 3014900 720.796 -11.4464 56.384 -11.4464 416.029 80.406 90.4965 74.7413 -1152.04 GPRESSAVG: 3014900 709.404 -13.2894 52.9496 -14.1838 414.141 79.4434 84.1173 82.3813 -1154.81 ENERGY: 3014900 6342.0077 12327.9936 5069.5111 255.9696 -113553.8721 1291.7818 2.4199 0.0000 35108.2646 -53155.9239 307.5968 -88264.1884 -52971.3404 309.0113 -12341.7083 -112.7703 455817.5060 -5.0714 -10.4216 SMD 3015000 -23.2259 -6.40062 -23.7834 0 0 -68.69 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3015000 -11310 275.442 -32.9437 275.442 -11442.7 -19.5035 -1.531 -16.7306 -13168.4 GPRESSURE: 3015000 1033.35 83.0193 -43.9615 -63.7878 716.104 -132.838 -94.7361 -219.293 -933.839 PRESSAVG: 3015000 819.069 23.0078 73.5158 23.0078 485.627 72.8881 105.21 66.6452 -1195.02 GPRESSAVG: 3015000 826.443 21.1842 77.4882 25.1683 472.106 69.2087 109.145 68.9927 -1195.41 TIMING: 3015000 CPU: 70142.8, 0.0232979/step Wall: 70142.8, 0.0232979/step, 19.3179 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3015000 6449.0960 12232.5316 5014.8726 256.7971 -113640.9174 1337.1801 2.2611 0.0000 35188.1264 -53160.0525 308.2965 -88348.1789 -52979.1342 309.1707 -11973.6933 271.8732 454851.2285 36.5599 34.3807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3015000 WRITING COORDINATES TO DCD FILE AT STEP 3015000 WRITING COORDINATES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART VELOCITIES SMD 3015100 -23.7277 -6.4332 -24.3858 0 0 -26.9003 PRESSURE: 3015100 -10719.4 235.554 -63.96 235.554 -11746.7 171.784 -29.4634 174.855 -13438.3 GPRESSURE: 3015100 1244.36 213.292 6.32198 258.39 310.242 138.273 66.5496 138.799 -1082.4 PRESSAVG: 3015100 718.066 -46.9667 -50.8448 -46.9667 457.535 104.246 -17.0286 109.133 -1119.65 GPRESSAVG: 3015100 718.673 -52.1668 -49.5564 -43.0337 468.095 104.962 -10.5462 110.568 -1124.06 ENERGY: 3015100 6270.5124 12343.8264 5019.5377 266.9914 -113492.6158 1370.0464 2.2594 0.0000 35137.7241 -53081.7181 307.8549 -88219.4423 -52891.5384 308.4814 -11968.1381 157.4014 455565.0048 18.6500 20.9012 SMD 3015200 -23.9496 -6.56744 -24.298 0 0 -33.0719 PRESSURE: 3015200 -11066.6 -62.0418 73.9239 -62.0418 -11798.5 215.632 111.773 208.576 -13118 GPRESSURE: 3015200 968.036 46.2714 6.86029 -90.2131 413.121 162.152 15.4385 236.775 -942.17 PRESSAVG: 3015200 781.084 101.968 91.8613 101.968 463.963 128.879 124.787 126.032 -1192.04 GPRESSAVG: 3015200 785.088 106.61 83.5351 103.051 456.959 136.991 114.873 122.123 -1189.15 ENERGY: 3015200 6308.0551 12355.1586 5038.8008 240.4199 -113543.9415 1258.4037 3.2423 0.0000 35269.1461 -53070.7149 309.0063 -88339.8611 -52879.0862 309.0403 -11994.3685 146.3292 456340.3228 17.6687 17.6324 SMD 3015300 -23.443 -6.40397 -23.6804 0 0 -76.0548 PRESSURE: 3015300 -11484.9 -258.435 52.8984 -258.435 -11650.5 403.697 88.7174 398.536 -13084.9 GPRESSURE: 3015300 885.794 -222.738 -65.0387 -291.515 529.641 288.959 -20.6935 217.624 -753.772 PRESSAVG: 3015300 678.579 2.20858 112.914 2.20858 398.502 156.215 152.136 150.051 -1085.12 GPRESSAVG: 3015300 683.778 -3.03219 112.818 3.18514 398.213 149.646 140.774 135.893 -1088.14 ENERGY: 3015300 6296.5755 12293.6821 5004.6250 254.1444 -113508.4682 1409.2412 3.3578 0.0000 35080.0787 -53166.7635 307.3498 -88246.8422 -52983.7643 308.0137 -12073.4617 220.5545 455445.6648 -2.6790 -2.0511 SMD 3015400 -23.1755 -6.56226 -23.2897 0 0 -103.267 PRESSURE: 3015400 -11119.6 319.948 -58.543 319.948 -11644.4 583.854 -20.2406 582.272 -13227.9 GPRESSURE: 3015400 850.659 -49.3871 -133.33 -31.0017 267.969 206.795 130.744 271.194 -1050 PRESSAVG: 3015400 804.366 -36.6463 132.591 -36.6463 437.702 149.032 170.438 145.013 -1298.81 GPRESSAVG: 3015400 799.421 -33.3227 137.034 -45.4871 440.656 146.713 177.487 152.394 -1291.46 ENERGY: 3015400 6380.5607 12296.7820 5013.5025 260.9268 -113501.9081 1244.8487 3.2944 0.0000 35209.9295 -53092.0635 308.4875 -88301.9930 -52906.8367 308.6169 -11997.2959 22.8751 456022.3635 -18.9143 -17.1280 SMD 3015500 -23.6491 -6.44691 -24.1981 0 0 -40.2219 PRESSURE: 3015500 -11584.4 324.63 -10.6853 324.63 -11538.3 293.059 26.9288 291.973 -13403.5 GPRESSURE: 3015500 627.684 79.0329 -10.0851 80.2983 355.389 -28.6793 96.3778 228.776 -1234.16 PRESSAVG: 3015500 862.864 -25.6683 -2.98532 -25.6683 356.511 178.737 34.2641 180.365 -1117.57 GPRESSAVG: 3015500 860.278 -29.6081 -18.2067 -23.1685 363.43 182.023 39.9668 187.539 -1117.4 ENERGY: 3015500 6344.1296 12325.6039 5031.6979 241.3597 -113336.1446 1274.6008 2.2171 0.0000 35027.2816 -53089.2539 306.8873 -88116.5355 -52911.0586 308.7701 -12175.3890 -83.6955 456495.3432 33.9359 35.4349 SMD 3015600 -23.7897 -6.58623 -24.484 0 0 -20.4238 PRESSURE: 3015600 -11168.1 -197.918 -375.909 -197.918 -11893.4 208.94 -349.918 208.906 -13220.5 GPRESSURE: 3015600 1041.38 -212.903 -80.1684 -215.702 508.686 28.3368 -184.403 60.2469 -944.506 PRESSAVG: 3015600 807.599 -138.432 -75.2827 -138.432 428.076 169.897 -44.1703 167.108 -1287.07 GPRESSAVG: 3015600 801.035 -133.543 -68.6115 -129.231 424.551 175.696 -39.2285 164.894 -1285.2 ENERGY: 3015600 6309.1996 12321.9870 4991.7474 252.0757 -113641.7051 1460.7144 2.0951 0.0000 35165.1491 -53138.7367 308.0952 -88303.8858 -52959.2456 308.5552 -12093.9865 201.8524 456844.2314 -17.1316 -19.8711 SMD 3015700 -23.8998 -6.5853 -23.9164 0 0 -59.9294 PRESSURE: 3015700 -10982.6 50.3411 -81.0249 50.3411 -11843.3 577.128 -67.7498 574.388 -13714 GPRESSURE: 3015700 921.824 -179.537 -20.733 40.3096 70.7122 479.632 -188.531 384.655 -1501.92 PRESSAVG: 3015700 913.107 -5.90746 -6.44631 -5.90746 367.25 179.633 10.5312 179.382 -1269.05 GPRESSAVG: 3015700 914.863 5.31243 -2.62688 -1.00385 366.81 167.07 12.8866 180.544 -1274.91 ENERGY: 3015700 6364.1965 12407.6973 5013.6218 243.6775 -113518.2311 1170.9810 1.3019 0.0000 35039.4895 -53277.2655 306.9942 -88316.7550 -53091.7781 308.7517 -12179.9558 -169.7945 455934.4569 3.7685 2.2528 SMD 3015800 -23.4468 -6.40557 -23.6856 0 0 -76.0411 PRESSURE: 3015800 -11402.6 47.9932 -137.122 47.9932 -12296 411.138 -118.406 403.309 -12894.6 GPRESSURE: 3015800 585.454 -126.347 -39.0465 -67.6307 -134.451 341.054 -150.295 230.008 -1095.81 PRESSAVG: 3015800 875.941 -36.8866 35.2221 -36.8866 315.205 303.36 49.9538 295.981 -1200.36 GPRESSAVG: 3015800 877.713 -48.6301 41.6029 -47.7587 314.487 311.539 41.0818 293.183 -1197.6 ENERGY: 3015800 6277.4981 12298.0705 4992.9371 251.2027 -113295.1708 1115.5454 1.0356 0.0000 35075.3882 -53283.4933 307.3087 -88358.8815 -53105.3121 308.2377 -12197.7270 -214.9370 456079.8355 -3.0708 -1.7985 SMD 3015900 -23.2565 -6.45618 -23.4316 0 0 -93.7538 PRESSURE: 3015900 -10511.9 -62.2728 -204.415 -62.2728 -11203.6 410.679 -184.751 400.303 -13206.5 GPRESSURE: 3015900 1361.67 -66.609 4.48491 76.5423 962.873 300.649 -17.1663 412.138 -1068.79 PRESSAVG: 3015900 764.196 -20.0112 -70.1159 -20.0112 422.48 140.551 -49.4805 131.292 -1165.44 GPRESSAVG: 3015900 769.308 -25.0724 -70.3443 -16.6087 427.248 133.036 -46.8365 131.607 -1166.75 ENERGY: 3015900 6234.1208 12201.6324 4973.2030 279.2394 -113345.4251 1305.3222 0.8183 0.0000 35053.0572 -53298.0319 307.1131 -88351.0890 -53109.1401 307.7941 -11640.6758 418.5857 455680.2732 7.0794 9.9336 SMD 3016000 -23.4753 -6.31961 -23.5817 0 0 -83.3963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3016000 -11323.7 -391.686 -218.521 -391.686 -12117.9 183.416 -192.141 177.706 -13322.9 GPRESSURE: 3016000 919.393 -222.061 71.3732 -223.351 321.578 258.218 19.057 107.336 -1131.73 PRESSAVG: 3016000 773.706 -85.69 -15.8067 -85.69 314.488 166.881 8.8015 157.85 -1229.93 GPRESSAVG: 3016000 772.192 -81.1349 -17.0064 -89.6754 319.408 166.562 9.29107 154.029 -1228.31 TIMING: 3016000 CPU: 70166, 0.0232674/step Wall: 70166, 0.0232674/step, 19.2861 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3016000 6337.8241 12336.8911 5043.7354 251.8994 -113671.9359 1218.8156 1.1923 0.0000 35185.1633 -53296.4148 308.2705 -88481.5781 -53121.6912 308.6437 -12254.8495 36.4147 455053.7812 -47.2468 -45.5683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3016000 WRITING COORDINATES TO DCD FILE AT STEP 3016000 WRITING COORDINATES TO RESTART FILE AT STEP 3016000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3016000 FINISHED WRITING RESTART VELOCITIES SMD 3016100 -23.6357 -6.40628 -23.926 0 0 -59.5439 PRESSURE: 3016100 -11803.7 -441.321 -151.466 -441.321 -12246.7 645.015 -120.001 652.935 -13765.1 GPRESSURE: 3016100 599.477 -275.359 -23.5712 -343.009 280.226 660.637 2.18629 422.247 -1522.75 PRESSAVG: 3016100 890.905 -161.238 -126.091 -161.238 397.355 203.649 -98.5842 205.412 -1210.86 GPRESSAVG: 3016100 888.053 -156.058 -121.47 -165.5 384.74 218.461 -99.3098 210.051 -1213.46 ENERGY: 3016100 6335.2759 12203.7942 5049.2579 272.3916 -113269.1029 1005.9482 2.3847 0.0000 35145.0901 -53254.9604 307.9194 -88400.0504 -53074.2746 309.0091 -12605.1814 -214.3486 456003.2945 25.7991 19.7789 SMD 3016200 -24.1113 -6.53728 -23.9619 0 0 -57.1184 PRESSURE: 3016200 -11659.3 -716.79 -177.366 -716.79 -11961.3 240.494 -137.915 247.426 -13650.2 GPRESSURE: 3016200 668.067 -319.374 -18.2006 -244.989 467.524 114.707 36.5398 283.797 -1441.43 PRESSAVG: 3016200 748.714 -221.526 -2.08445 -221.526 319.251 165.348 34.0225 172.747 -1122.81 GPRESSAVG: 3016200 749.332 -233.191 -13.4626 -200.173 322.293 161.106 26.4857 166.174 -1115.63 ENERGY: 3016200 6335.8330 12273.2158 5027.8944 248.3529 -113578.4593 1398.2756 2.5296 0.0000 35089.3666 -53202.9914 307.4312 -88292.3580 -53027.4462 308.1768 -12423.6212 -101.9464 455887.9120 -18.2813 -14.6682 LDB: ============= START OF LOAD BALANCING ============== 70215.3 LDB: ============== END OF LOAD BALANCING =============== 70215.3 SMD 3016300 -24.0352 -6.22094 -24.1413 0 0 -44.7206 PRESSURE: 3016300 -10958.1 -455.583 -199.271 -455.583 -11711.1 375.003 -179.972 367.213 -13042.8 GPRESSURE: 3016300 1111.85 -229.969 110.548 -195.627 726.98 160.903 23.9755 342.194 -658.852 PRESSAVG: 3016300 755.133 -121.854 -120.312 -121.854 250.124 157.072 -90.3013 157.747 -1022.42 GPRESSAVG: 3016300 749.875 -106.214 -113.204 -135.569 254.058 159.122 -78.8111 152.077 -1031.21 ENERGY: 3016300 6329.7651 12260.6866 5007.2651 235.0398 -113903.9159 1514.1692 0.7075 0.0000 35160.6850 -53395.5976 308.0561 -88556.2826 -53213.2892 309.0291 -11903.9975 393.3255 454608.2301 -5.7215 -9.0914 LDB: ============= START OF LOAD BALANCING ============== 70217.6 LDB: TIME 70217.6 LOAD: AVG 1.54121 MAX 1.6058 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25789 LDB: TIME 70217.6 LOAD: AVG 1.54121 MAX 1.6058 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25789 LDB: ============== END OF LOAD BALANCING =============== 70217.6 SMD 3016400 -23.5871 -6.54018 -23.8841 0 0 -62.6642 PRESSURE: 3016400 -11804.6 56.7689 -133.049 56.7689 -12091.9 255.191 -100.32 250.186 -13521.8 GPRESSURE: 3016400 179.902 101.063 131.078 -73.8757 2.89974 325.944 47.8476 249.081 -1497.64 PRESSAVG: 3016400 621.836 -150.367 -158.06 -150.367 424.753 209.285 -132.134 203.933 -1091.92 GPRESSAVG: 3016400 615.451 -155.379 -161.624 -155.048 423.589 205.955 -124.924 215.66 -1090.24 ENERGY: 3016400 6351.7793 12202.8694 5002.0246 265.8244 -113475.2444 1088.4559 1.7525 0.0000 35056.4366 -53506.1017 307.1427 -88562.5383 -53324.0408 307.8629 -12472.7951 -438.2803 456016.4348 -15.1118 -17.0660 SMD 3016500 -23.2311 -6.46297 -23.71 0 0 -74.8317 PRESSURE: 3016500 -11172.4 16.7711 -515.129 16.7711 -11611.6 159.73 -476.889 155.654 -13293.5 GPRESSURE: 3016500 959.345 7.8892 -151.107 -44.5734 314.357 105.41 -163.375 119.318 -1324.36 PRESSAVG: 3016500 659.115 -115.741 -240.728 -115.741 491.348 101.302 -205.341 97.0406 -1116.65 GPRESSAVG: 3016500 665.582 -117.705 -238.764 -122.537 489.986 96.6903 -208.225 97.9907 -1113.12 ENERGY: 3016500 6348.9571 12274.5467 5096.5010 267.8581 -113588.0486 1192.0724 1.9717 0.0000 34893.7074 -53512.4340 305.7170 -88406.1415 -53326.7144 307.2690 -12025.8097 -16.8869 456010.5150 11.2708 14.1503 SMD 3016600 -23.0219 -6.39851 -23.5989 0 0 -82.6196 PRESSURE: 3016600 -11461.1 -194.882 -298.206 -194.882 -11686 -59.2108 -262.158 -54.8346 -13521.3 GPRESSURE: 3016600 658.634 -29.5704 -33.719 -229.879 342.09 -211.203 -112.05 -212.584 -1341.92 PRESSAVG: 3016600 832.14 -67.0636 -80.9467 -67.0636 511.025 132.537 -44.2077 132.347 -1308.1 GPRESSAVG: 3016600 833.153 -71.1212 -89.8312 -44.5187 521.335 139.747 -47.8778 124.792 -1314.1 ENERGY: 3016600 6367.5082 12277.8149 4983.5867 260.9006 -113637.0238 1135.9521 1.7116 0.0000 35214.9350 -53394.6147 308.5314 -88609.5497 -53217.7398 307.5306 -12222.7831 -113.7323 456061.2044 11.6887 13.4633 SMD 3016700 -23.36 -6.40708 -23.3909 0 0 -97.1404 PRESSURE: 3016700 -10758.3 -136.677 95.072 -136.677 -11526.2 302.566 125.296 301.652 -12912.7 GPRESSURE: 3016700 1113.82 -71.9491 121.353 -40.4941 499.898 194.948 208.168 182.825 -911.552 PRESSAVG: 3016700 792.096 -142.087 -54.8493 -142.087 412.352 166.057 -23.9886 169.766 -1215.64 GPRESSAVG: 3016700 791.908 -142.321 -47.6115 -151.552 410.297 167.924 -25.0337 174.321 -1213.4 ENERGY: 3016700 6331.4991 12221.4237 5016.2099 253.3674 -113431.4268 1179.4089 1.5010 0.0000 35125.3132 -53302.7035 307.7461 -88428.0167 -53119.0437 307.3809 -11732.4135 234.0567 456148.5479 -3.7322 -3.7328 SMD 3016800 -23.0633 -6.08495 -23.8113 0 0 -68.0002 PRESSURE: 3016800 -11398.4 -250.571 -316.815 -250.571 -11853 272.762 -278.358 272.982 -13473 GPRESSURE: 3016800 744.921 -30.7085 -298.035 -233.335 330.528 291.038 -100 92.0766 -1357.11 PRESSAVG: 3016800 793.144 -120.847 -128.117 -120.847 339.64 143.932 -94.6804 144.212 -1173.15 GPRESSAVG: 3016800 802.048 -114.009 -131.24 -115.334 339.637 135.531 -96.702 143.826 -1175.31 ENERGY: 3016800 6260.9585 12271.0912 4991.8605 243.7802 -113372.8794 1165.2370 2.0998 0.0000 35053.5714 -53384.2810 307.1176 -88437.8523 -53197.2461 307.9263 -12241.4882 -93.8881 456306.5750 -13.4543 -11.2094 SMD 3016900 -22.7483 -6.35444 -23.5308 0 0 -87.5606 PRESSURE: 3016900 -11833.8 -0.765401 -105.781 -0.765401 -12283.4 277.618 -68.4088 282.016 -13884.8 GPRESSURE: 3016900 511.644 -8.65969 30.6698 -57.695 1.37893 199.488 52.113 126.176 -1857.99 PRESSAVG: 3016900 769.543 -32.1644 -15.4007 -32.1644 403.18 145.97 23.4619 149.891 -1224.56 GPRESSAVG: 3016900 760.887 -36.9504 -17.7093 -35.6682 403.583 152.986 27.4747 145.149 -1222.92 ENERGY: 3016900 6420.1142 12234.7411 4994.6024 252.6023 -113427.4028 1104.1234 2.3426 0.0000 35042.7025 -53376.1742 307.0224 -88418.8767 -53195.0081 307.9052 -12667.3353 -448.3229 457177.8791 -17.2779 -19.4829 SMD 3017000 -22.7145 -5.76124 -23.6077 0 0 -82.2871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3017000 -11630.9 217.826 -564.736 217.826 -11527 10.9076 -523.997 9.31153 -13717.4 GPRESSURE: 3017000 594.048 173.985 -69.0446 131.969 388.872 -44.7388 -250.084 27.9169 -1479.18 PRESSAVG: 3017000 820.187 -110.665 -110.676 -110.665 348.27 109.017 -67.8706 111.294 -1170.48 GPRESSAVG: 3017000 828.531 -112.501 -99.6493 -122.532 338.218 102.305 -66.5 127.008 -1165 TIMING: 3017000 CPU: 70189.3, 0.0232301/step Wall: 70189.3, 0.0232301/step, 19.2487 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3017000 6367.5649 12268.4786 4934.5062 233.6307 -113520.7210 1227.4203 2.8203 0.0000 35205.0167 -53281.2832 308.4445 -88486.2999 -53101.9008 308.3320 -12291.7467 -165.4202 457126.4658 -0.6752 0.5840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3017000 WRITING COORDINATES TO DCD FILE AT STEP 3017000 WRITING COORDINATES TO RESTART FILE AT STEP 3017000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3017000 FINISHED WRITING RESTART VELOCITIES SMD 3017100 -22.5955 -6.02319 -23.7682 0 0 -71.2047 PRESSURE: 3017100 -11102.5 -105.97 -555.578 -105.97 -11819.1 12.5129 -521.84 6.34224 -13861.8 GPRESSURE: 3017100 1132.9 89.9913 -95.85 45.3868 473.387 -117.353 -396.185 79.584 -1627.56 PRESSAVG: 3017100 863.1 -71.9143 -201.312 -71.9143 473.025 84.8672 -163.065 79.2981 -1304.17 GPRESSAVG: 3017100 852.277 -66.4651 -200.828 -60.3419 478.801 86.1581 -170.69 65.8575 -1299.2 ENERGY: 3017100 6375.1813 12344.2551 5015.1094 248.9075 -113487.1182 1441.2512 2.6639 0.0000 34823.9087 -53235.8411 305.1054 -88059.7498 -53054.5860 308.6512 -12261.1206 -7.0885 455907.6672 10.6516 10.6273 SMD 3017200 -23.0169 -6.2267 -23.5412 0 0 -87.044 PRESSURE: 3017200 -11545.8 -277.109 -183.43 -277.109 -11833.7 140.879 -149.948 144.01 -13284.9 GPRESSURE: 3017200 923.566 -277.614 -250.818 -31.9522 627.946 -62.3079 -186.688 317.531 -811.324 PRESSAVG: 3017200 821.535 -121.121 -122.443 -121.121 293.597 81.1223 -86.82 81.4294 -1069.8 GPRESSAVG: 3017200 826.265 -118.27 -124.612 -120.314 295.722 83.3044 -90.2975 85.4246 -1072.91 ENERGY: 3017200 6384.9812 12305.6260 5002.2513 245.9972 -113644.8660 1400.6358 2.3077 0.0000 34958.8421 -53344.2248 306.2876 -88303.0669 -53169.4961 308.3224 -12221.4562 246.7292 455252.5811 15.1104 16.3604 SMD 3017300 -22.982 -6.23781 -23.7658 0 0 -71.5058 PRESSURE: 3017300 -11233.2 -542.79 134.078 -542.79 -12589.5 216.472 157.622 226.636 -13987.8 GPRESSURE: 3017300 748.949 -405.518 -54.1581 -512.472 -32.5668 110.616 -166.883 224.221 -1489.08 PRESSAVG: 3017300 781.522 -125.017 -49.0045 -125.017 318.587 135.662 -16.3812 145.265 -1079.58 GPRESSAVG: 3017300 768.195 -131.164 -58.6307 -118.321 321.646 149.083 -14.1984 145.314 -1086 ENERGY: 3017300 6377.3172 12252.7766 5039.1572 241.1825 -113613.9018 1085.2305 1.6849 0.0000 35214.8450 -53401.7079 308.5306 -88616.5529 -53221.4875 307.5809 -12603.4943 -257.5667 455260.7592 6.8438 1.2806 SMD 3017400 -22.9189 -6.14743 -23.564 0 0 -85.595 PRESSURE: 3017400 -11112.1 -155.263 -54.7821 -155.263 -11632.4 585.24 -22.4805 589.619 -13039 GPRESSURE: 3017400 1122.42 -24.328 -218.827 -91.0806 599.032 320.592 -174.707 100.283 -922.844 PRESSAVG: 3017400 862.428 -65.5165 23.9751 -65.5165 293.784 174.233 48.4836 180.444 -1178.18 GPRESSAVG: 3017400 865.74 -65.061 33.7668 -74.909 288.985 156.657 49.4906 181.241 -1178.6 ENERGY: 3017400 6275.9207 12218.6215 5013.6581 239.8482 -113718.0215 1513.9912 1.6590 0.0000 35021.1017 -53433.2211 306.8331 -88454.3228 -53244.7732 307.8656 -11927.8645 266.2040 454920.8305 -7.3207 -7.9597 SMD 3017500 -23.0288 -6.32995 -23.9733 0 0 -57.2278 PRESSURE: 3017500 -11437.9 -215.008 5.91777 -215.008 -12189.4 344.669 35.323 361.621 -13239.3 GPRESSURE: 3017500 860.973 124.468 -128.989 -26.3695 109.447 184.186 166.548 253.966 -1104.3 PRESSAVG: 3017500 839.099 -180.869 20.946 -180.869 397.851 154.588 52.205 162.017 -1220.55 GPRESSAVG: 3017500 847.914 -173.478 20.1505 -180.306 388.009 152.589 51.8594 168.232 -1214.22 ENERGY: 3017500 6357.2628 12173.2817 5030.4666 237.0325 -113586.5235 1282.6853 2.0375 0.0000 35160.1769 -53343.5803 308.0516 -88503.7572 -53155.4015 307.6702 -12288.8653 -44.6271 454587.3343 5.4658 7.2333 SMD 3017600 -22.8174 -6.47658 -24.1515 0 0 -44.919 PRESSURE: 3017600 -11078.7 -308.453 68.4052 -308.453 -12045.7 153.486 94.5157 167.372 -12608.4 GPRESSURE: 3017600 932.009 -119.254 -7.49118 -268.103 193.583 159.967 0.660379 169.127 -773.777 PRESSAVG: 3017600 825.731 -82.021 -31.3388 -82.021 192.293 138.449 -1.73426 154.994 -1124.03 GPRESSAVG: 3017600 825.359 -84.2359 -39.5884 -71.2644 201.155 142.088 -0.222099 154.866 -1128.69 ENERGY: 3017600 6376.5413 12356.4008 5083.2484 253.5194 -113570.8214 1232.5766 1.6108 0.0000 35011.8238 -53255.1005 306.7518 -88266.9243 -53075.5197 308.1497 -11910.9190 117.2715 455275.5331 -35.3354 -34.0592 SMD 3017700 -22.6037 -6.46088 -23.9371 0 0 -59.8805 PRESSURE: 3017700 -10835.7 -404.98 -196.532 -404.98 -12055.1 119.907 -162.143 117.237 -12462.1 GPRESSURE: 3017700 1256.64 -130.061 -187.442 -96.7786 44.81 65.6517 -78.7283 -22.6502 -602.517 PRESSAVG: 3017700 863.425 -118.616 27.56 -118.616 284.036 71.8011 59.7363 79.1104 -1044.13 GPRESSAVG: 3017700 873.047 -116.622 30.6465 -131.247 279.351 80.1308 54.386 88.903 -1046.39 ENERGY: 3017700 6391.3939 12111.3248 5033.1796 254.8299 -113504.4743 1130.5350 1.9589 0.0000 35330.2772 -53250.9750 309.5419 -88581.2522 -53066.9472 307.3762 -11784.3256 232.9784 456004.5540 34.4435 35.3364 SMD 3017800 -22.6366 -6.33137 -23.8349 0 0 -67.0555 PRESSURE: 3017800 -11461.4 -423.791 181.029 -423.791 -12328.9 -84.8513 207.552 -84.4497 -13123.4 GPRESSURE: 3017800 839.294 -100.593 -63.1437 -218.785 272.586 -139.083 129.279 -121.897 -919.689 PRESSAVG: 3017800 890.196 8.87284 2.76866 8.87284 140.729 31.9565 34.4742 31.0109 -1150.73 GPRESSAVG: 3017800 885.879 9.00317 5.66107 12.344 148.216 23.5223 37.8795 26.9061 -1145.05 ENERGY: 3017800 6369.3224 12235.2202 4997.0045 227.3702 -113832.0849 1545.3693 1.3914 0.0000 35248.3561 -53208.0507 308.8242 -88456.4068 -53021.1860 308.4504 -12304.5460 64.0641 456605.8846 -39.9362 -36.9864 SMD 3017900 -23.0865 -6.42896 -23.7505 0 0 -72.9908 PRESSURE: 3017900 -11208.4 -7.50299 270.885 -7.50299 -11912.4 212.127 315.003 215.005 -13293.8 GPRESSURE: 3017900 926.902 -3.51663 70.3025 59.4304 576.193 88.9082 194.303 343.575 -1032.01 PRESSAVG: 3017900 830.18 22.8999 43.3188 22.8999 312.343 87.5306 78.7417 86.7753 -1122.91 GPRESSAVG: 3017900 825.546 22.9121 47.6686 15.9875 314.252 88.5963 72.9917 86.1747 -1123.67 ENERGY: 3017900 6462.5109 12194.7485 5052.8861 253.5803 -113309.3710 1255.1822 3.1195 0.0000 34951.3511 -53135.9924 306.2220 -88087.3435 -52957.9583 308.9018 -12138.1755 157.0281 456235.3349 6.5370 5.3774 SMD 3018000 -23.2825 -6.23302 -24.052 0 0 -52.1091 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3018000 WRITING COORDINATES TO RESTART FILE AT STEP 3018000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3018000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3018000 -11972.1 -271.394 195.231 -271.394 -12511 -106.694 233.434 -105.894 -13642.6 GPRESSURE: 3018000 458.196 -185.449 145.51 -30.8573 2.80231 116.531 148.902 -7.57228 -1273.33 PRESSAVG: 3018000 779.837 -61.3823 -6.28904 -61.3823 348.987 85.5068 36.2218 88.5149 -1078.59 GPRESSAVG: 3018000 777.445 -65.4663 -12.3302 -53.2214 348.949 89.4042 49.869 76.0485 -1083.01 TIMING: 3018000 CPU: 70212.4, 0.0231292/step Wall: 70212.4, 0.0231292/step, 19.1587 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3018000 6451.2839 12181.7249 5022.9653 252.4707 -113475.9004 1163.8383 2.8819 0.0000 35154.0506 -53246.6849 307.9979 -88400.7354 -53067.5282 307.9569 -12708.5412 -270.7770 455463.4579 16.7435 14.4608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3018000 SMD 3018100 -23.9191 -6.21725 -24.0687 0 0 -51.0155 PRESSURE: 3018100 -12309.2 -260.268 70.8672 -260.268 -12712.1 82.8523 104.232 84.7228 -13727.1 GPRESSURE: 3018100 217.491 -305.39 85.1266 -327.96 -55.6774 102.071 312.948 135.548 -1463.97 PRESSAVG: 3018100 654.839 -14.0153 14.4163 -14.0153 427.701 -59.6272 47.66 -58.3415 -1196.39 GPRESSAVG: 3018100 662.928 -10.1297 18.2742 -18.275 419.378 -61.5581 51.0724 -53.8151 -1190.72 ENERGY: 3018100 6416.4266 12262.7551 4967.8712 252.4917 -113388.8134 1186.5264 3.0789 0.0000 35069.3876 -53230.2758 307.2562 -88299.6634 -53044.0030 308.8865 -12916.1046 -434.0532 455537.3616 -37.9491 -36.1368 SMD 3018200 -23.6215 -6.43096 -24.5641 0 0 -16.6688 PRESSURE: 3018200 -11181.3 -320.646 125.946 -320.646 -11811.9 -224.837 149.559 -208.089 -12760.4 GPRESSURE: 3018200 1119.35 -434.458 -33.1429 -146.815 570.427 -134.014 209.755 -22.4389 -574.681 PRESSAVG: 3018200 818.326 -92.1628 35.9818 -92.1628 443.536 174.597 63.9213 184.106 -1188.26 GPRESSAVG: 3018200 815.715 -92.2236 35.7473 -102.086 440.79 171.301 51.7789 185.202 -1197.07 ENERGY: 3018200 6353.2377 12318.1922 5012.6790 256.3210 -113587.0195 1192.5424 3.3165 0.0000 35289.0403 -53161.6903 309.1806 -88450.7306 -52975.8334 308.2868 -11917.8411 371.6991 454934.6068 24.5330 19.8100 SMD 3018300 -23.6226 -6.50316 -24.6939 0 0 -7.72089 PRESSURE: 3018300 -12016 -487.763 -285.574 -487.763 -12115.7 -177.691 -262.527 -161.193 -14058.8 GPRESSURE: 3018300 67.4341 -211.608 -151.048 -151.979 69.6426 -58.7187 -12.3141 -40.0118 -1601.09 PRESSAVG: 3018300 699.837 -111.825 -51.2292 -111.825 386.082 37.6642 -25.174 54.3548 -1156.11 GPRESSAVG: 3018300 690.424 -116.25 -57.0416 -89.2316 388.488 41.1408 -31.0341 62.8516 -1158.08 ENERGY: 3018300 6485.0117 12256.5676 4997.9926 246.5665 -113409.5002 1223.4957 2.2876 0.0000 35146.8648 -53050.7138 307.9350 -88197.5786 -52867.9412 309.1617 -12730.1595 -488.0034 456076.3222 -23.3979 -26.3896 SMD 3018400 -23.311 -6.50513 -24.6356 0 0 -11.8418 PRESSURE: 3018400 -11321 67.5513 -54.2735 67.5513 -10812.1 -57.1074 -24.2208 -46.4612 -12934.8 GPRESSURE: 3018400 684.519 -105.973 -110.808 -81.9992 1012.92 24.1804 -17.1826 147.376 -929.399 PRESSAVG: 3018400 761.006 -78.3564 -23.5783 -78.3564 504.684 184.152 5.75588 198.884 -1260.2 GPRESSAVG: 3018400 779.253 -81.6859 -25.1797 -81.4384 511.855 186.239 9.62578 189.865 -1261.41 ENERGY: 3018400 6446.4535 12296.5656 5048.4065 260.4140 -113643.3409 1367.7871 2.4196 0.0000 35221.5667 -52999.7279 308.5895 -88221.2946 -52817.4397 309.1111 -11689.3054 256.0127 455604.5438 1.8289 9.8980 SMD 3018500 -22.9902 -6.34943 -23.8536 0 0 -66.2388 PRESSURE: 3018500 -11871.6 -257.326 179.051 -257.326 -11996.6 71.9859 210.309 85.0132 -12797.7 GPRESSURE: 3018500 253.338 -259.446 -92.1528 -146.183 150.338 173.724 116.355 65.3278 -988.837 PRESSAVG: 3018500 656.528 -72.5542 7.09825 -72.5542 589.892 71.3293 38.5756 83.0547 -1184.57 GPRESSAVG: 3018500 653.546 -80.6376 0.909998 -76.3501 582.888 66.1774 43.9664 88.6361 -1176.22 ENERGY: 3018500 6468.2983 12301.5371 5002.5469 257.1561 -113438.9403 1184.4540 2.2243 0.0000 35330.8239 -52891.8995 309.5467 -88222.7234 -52703.9728 309.8060 -12221.9778 -195.0537 456273.3295 20.6173 20.0719 SMD 3018600 -22.5884 -5.93446 -23.3618 0 0 -100.478 PRESSURE: 3018600 -11778.4 -176.486 179.219 -176.486 -12394.7 -149.748 198.364 -127.358 -13104.1 GPRESSURE: 3018600 725.612 72.8909 73.0296 98.5025 18.574 -248.027 231.867 -11.5101 -999.365 PRESSAVG: 3018600 694.263 -144.436 -12.9523 -144.436 458.902 81.858 10.1983 98.5067 -1160.99 GPRESSAVG: 3018600 697.446 -129.729 -2.5287 -148.483 469.05 87.5548 11.1724 92.2773 -1165.59 ENERGY: 3018600 6460.8852 12253.5145 5019.9857 253.4834 -113309.4549 1157.4467 1.7643 0.0000 35271.5984 -52890.7768 309.0278 -88162.3752 -52703.2903 310.0957 -12425.7184 -85.0598 456876.8763 -2.6069 0.3018 SMD 3018700 -22.6117 -6.30509 -23.0114 0 0 -124.898 PRESSURE: 3018700 -11975.9 -174.212 63.2472 -174.212 -11798.2 -229.627 86.8542 -204.65 -13356.7 GPRESSURE: 3018700 674.996 -80.2117 64.5341 -61.5519 450.588 -192.867 -48.2149 -239.396 -1010.79 PRESSAVG: 3018700 755.263 -142.248 -21.3921 -142.248 367.867 82.7778 -0.277304 106.141 -1074.21 GPRESSAVG: 3018700 753.928 -154.714 -21.2797 -142.866 368.122 85.4881 1.7794 98.244 -1068.73 ENERGY: 3018700 6454.5479 12346.0777 5047.0467 264.2559 -113433.7208 1223.2451 2.3698 0.0000 35194.9601 -52901.2176 308.3564 -88096.1777 -52713.4497 309.4895 -12376.9331 38.2637 456297.8623 16.3064 17.7736 SMD 3018800 -23.2611 -6.14372 -23.3521 0 0 -101.292 PRESSURE: 3018800 -12058.5 14.8096 59.7099 14.8096 -11898.4 221.049 82.345 242.217 -13457.2 GPRESSURE: 3018800 453.024 78.5671 74.3845 -9.41211 219.954 232.016 -132.506 155.209 -1327.76 PRESSAVG: 3018800 715.635 -144.105 44.2288 -144.105 410.801 157.299 65.0213 180.639 -1184.8 GPRESSAVG: 3018800 705.312 -137.011 37.7736 -158.486 404.019 157.359 65.5709 197.484 -1181.44 ENERGY: 3018800 6416.1136 12234.0718 4957.1920 252.2779 -113134.5747 1067.8856 1.6744 0.0000 35417.2028 -52788.1566 310.3035 -88205.3594 -52596.4333 309.7111 -12471.3984 -218.2605 456884.4373 -19.4547 -24.0359 SMD 3018900 -23.4748 -6.23978 -23.667 0 0 -79.4869 PRESSURE: 3018900 -11906 -146.655 23.694 -146.655 -11069.4 275.173 45.4339 293.908 -12945.4 GPRESSURE: 3018900 821.649 -105.349 -31.6562 -66.3809 1016.47 299.197 -229.581 244.466 -914.186 PRESSAVG: 3018900 645.673 -10.9282 -65.8047 -10.9282 458.409 71.306 -41.0351 89.9851 -1177.07 GPRESSAVG: 3018900 643.51 -8.45205 -61.999 -0.188542 456.98 68.1978 -49.8348 84.7657 -1180.5 ENERGY: 3018900 6413.5416 12245.2931 4993.2050 245.7938 -113135.0818 1181.4371 1.9447 0.0000 35284.9629 -52768.9037 309.1449 -88053.8666 -52586.3808 309.5360 -11973.6247 307.9788 457323.2892 -24.3295 -26.6690 SMD 3019000 -23.5918 -6.01908 -24.1456 0 0 -46.3004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3019000 -11822.4 -290.888 -17.8301 -290.888 -11553.3 110.373 9.84219 122.069 -13542.7 GPRESSURE: 3019000 775.463 -156.086 -121.866 -276.022 444.554 106.727 -109 71.9523 -1465.41 PRESSAVG: 3019000 676.556 -61.5343 45.8693 -61.5343 492.631 190.04 70.4334 205.211 -1151.01 GPRESSAVG: 3019000 681.418 -65.5022 38.3687 -55.9164 493.902 188.347 76.9922 197.382 -1150.93 TIMING: 3019000 CPU: 70235.5, 0.0231049/step Wall: 70235.5, 0.0231049/step, 19.1322 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3019000 6386.2570 12257.0757 5008.3922 250.3185 -113236.6744 1145.6808 2.0710 0.0000 35324.5148 -52862.3644 309.4914 -88186.8792 -52671.0228 310.1870 -12306.1438 -81.7963 457262.9490 6.0585 8.1303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3019000 WRITING COORDINATES TO DCD FILE AT STEP 3019000 WRITING COORDINATES TO RESTART FILE AT STEP 3019000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3019000 FINISHED WRITING RESTART VELOCITIES SMD 3019100 -23.4602 -6.39357 -23.9445 0 0 -60.3427 PRESSURE: 3019100 -10918.2 93.6615 -51.5346 93.6615 -12016.9 261.043 -26.3524 266.26 -13676.3 GPRESSURE: 3019100 935.298 -165.624 -239.086 117.814 244.284 230.419 15.8666 234.802 -1662.84 PRESSAVG: 3019100 812.472 -125.704 -40.3783 -125.704 437.724 2.73497 -13.0937 12.0148 -1219.47 GPRESSAVG: 3019100 803.277 -124.203 -40.4387 -124.471 441.483 0.274231 -14.8356 12.4049 -1222.11 ENERGY: 3019100 6388.5757 12362.8753 5010.1481 239.3475 -113268.0606 1121.5409 1.3985 0.0000 35208.9870 -52935.1875 308.4792 -88144.1745 -52748.5486 310.1564 -12203.8196 -161.0859 456680.8541 10.2414 7.5510 SMD 3019200 -22.6741 -5.88247 -23.6609 0 0 -80.1194 PRESSURE: 3019200 -10845.1 -29.948 301.845 -29.948 -11534 376.056 319.564 382.489 -13046.8 GPRESSURE: 3019200 1022.15 25.7841 160.516 -235.655 452.384 72.0239 136.181 345.271 -874.576 PRESSAVG: 3019200 893.339 -136.858 46.2995 -136.858 447.109 64.046 65.5991 67.658 -1339.53 GPRESSAVG: 3019200 900.384 -137.013 53.4701 -140.203 438.925 69.6175 61.679 68.1728 -1337.1 ENERGY: 3019200 6314.7451 12245.1681 4995.4498 255.4189 -113439.6753 1343.1513 1.4894 0.0000 35259.3408 -53024.9118 308.9204 -88284.2526 -52832.7374 309.9748 -11808.6009 199.9866 456505.3664 0.3056 0.7369 SMD 3019300 -22.2814 -6.4594 -23.7906 0 0 -71.1768 PRESSURE: 3019300 -10915.7 -354.457 43.8598 -354.457 -11571.4 324.777 54.1559 335.672 -13137.6 GPRESSURE: 3019300 909.369 -33.5677 -62.9514 -60.8869 603.287 101.097 37.1012 65.8061 -915.474 PRESSAVG: 3019300 806.597 -73.9571 -64.8427 -73.9571 370.693 138.995 -48.8707 148.981 -1219.03 GPRESSAVG: 3019300 808.23 -60.657 -58.6991 -77.0005 382.165 137.79 -43.0744 144.944 -1220.11 ENERGY: 3019300 6418.1841 12328.9033 4966.3427 250.4870 -113457.9511 1217.8263 0.9451 0.0000 35377.3007 -52897.9619 309.9539 -88275.2626 -52714.4944 309.1037 -11874.8894 199.0607 456192.4457 -13.9127 -9.9056 SMD 3019400 -22.5688 -6.0241 -24.164 0 0 -45.2992 PRESSURE: 3019400 -11312.2 -155.78 24.4286 -155.78 -12589.7 523.629 30.1433 530.205 -14133.9 GPRESSURE: 3019400 539.087 131.513 25.6357 45.6021 -266.459 354.134 37.4662 78.0489 -1700.19 PRESSAVG: 3019400 914.371 -45.4253 42.7485 -45.4253 339.876 226.454 51.1743 236.321 -1257.85 GPRESSAVG: 3019400 912.765 -50.629 34.8428 -38.7239 333.218 217.567 52.8358 236.51 -1254.27 ENERGY: 3019400 6466.9763 12225.2494 5049.4409 267.0050 -113035.2103 911.2523 1.5671 0.0000 35155.6401 -52958.0792 308.0119 -88113.7193 -52774.6748 309.6950 -12678.5659 -475.8542 455800.8017 -1.2001 -2.7629 SMD 3019500 -22.6201 -6.24463 -23.7232 0 0 -75.9953 PRESSURE: 3019500 -10840.2 -371.283 162.885 -371.283 -11175 602.129 180.21 599.818 -13217.8 GPRESSURE: 3019500 1059.32 2.79611 114.53 -139.139 1079.22 376.709 239.312 405.649 -989.212 PRESSAVG: 3019500 1005.72 -20.7883 34.9735 -20.7883 326.448 181.18 45.5479 182.911 -1323.29 GPRESSAVG: 3019500 1003.56 -25.3587 32.8685 -10.3061 333.976 191.212 48.9639 195.417 -1326.14 ENERGY: 3019500 6478.9971 12297.0422 5020.1701 242.6638 -113158.1739 1035.6646 1.3114 0.0000 35102.7383 -52979.5865 307.5484 -88082.3248 -52801.7986 308.7700 -11744.3472 383.1088 455650.7689 2.9581 3.7992 SMD 3019600 -22.6014 -6.14326 -23.2154 0 0 -111.345 PRESSURE: 3019600 -11443.1 -99.7641 -302.092 -99.7641 -11785.9 190.225 -277.717 186.826 -13764.4 GPRESSURE: 3019600 487.326 -36.9916 -212.412 -42.3462 388.624 71.6057 25.764 19.4299 -1709.66 PRESSAVG: 3019600 827.029 -40.841 -36.4847 -40.841 524.937 199.622 -19.5795 196.828 -1317.8 GPRESSAVG: 3019600 834.504 -39.169 -42.3241 -58.6167 514.64 205.844 -15.2261 196.889 -1315.65 ENERGY: 3019600 6403.0369 12348.7677 4977.6024 258.9758 -113624.6028 1303.7533 1.2812 0.0000 35405.5690 -52925.6165 310.2016 -88331.1855 -52737.3976 309.6964 -12331.1186 -277.9027 455419.9990 11.3876 11.1638 SMD 3019700 -22.5232 -6.0149 -23.3411 0 0 -102.684 PRESSURE: 3019700 -10831 -20.6008 51.6359 -20.6008 -11935.3 -128.843 70.2929 -138.94 -13123.8 GPRESSURE: 3019700 1213.84 131.519 169.376 74.9468 395.854 -12.1948 2.91714 -133.838 -1101.08 PRESSAVG: 3019700 920.293 39.4139 46.7984 39.4139 480.9 217.885 68.9919 210.024 -1323.63 GPRESSAVG: 3019700 923.121 46.524 56.004 39.0867 483.374 212.714 49.6386 204.958 -1322.95 ENERGY: 3019700 6453.5320 12232.5936 5076.1228 249.6885 -113334.7948 1154.5265 2.2500 0.0000 35292.5594 -52873.5220 309.2115 -88166.0814 -52691.4117 310.5670 -11963.4055 169.5395 455862.9310 25.8552 27.8477 SMD 3019800 -22.7862 -6.37781 -23.6294 0 0 -82.7245 PRESSURE: 3019800 -11447.3 221.961 -163.074 221.961 -11433.6 409.459 -136.883 402.68 -13007 GPRESSURE: 3019800 909.032 133.984 -91.6988 200.765 828.741 344.264 47.6204 370.391 -1042.48 PRESSAVG: 3019800 857.699 -26.5047 91.0693 -26.5047 459.916 195.357 110.86 185.095 -1331.07 GPRESSAVG: 3019800 854.412 -41.8374 78.2044 -24.3052 460.188 194.911 115.172 185.649 -1331.55 ENERGY: 3019800 6529.0359 12315.4526 5002.6961 242.8518 -113604.7949 1434.1100 1.7691 0.0000 35217.9279 -52860.9515 308.5576 -88078.8794 -52683.0656 309.6175 -11962.6523 231.7638 456287.9459 -4.4864 -5.6496 SMD 3019900 -23.2039 -6.4518 -23.9496 0 0 -60.5447 PRESSURE: 3019900 -11876.4 -29.6023 -154.766 -29.6023 -11952 293.745 -140.261 297.132 -13393.2 GPRESSURE: 3019900 465.62 -46.3681 -23.9495 -58.6239 200.826 38.3482 -190.966 262.193 -1394.86 PRESSAVG: 3019900 729.628 1.22941 -2.48492 1.22941 396.06 142.912 18.8162 141.611 -1224.19 GPRESSAVG: 3019900 724.401 1.40163 1.49892 -1.99781 394.096 141.408 32.4112 136.576 -1216.41 ENERGY: 3019900 6423.8250 12351.1946 5016.5971 243.0846 -113348.8339 1188.9927 0.8040 0.0000 35255.8531 -52868.4827 308.8899 -88124.3358 -52683.6397 309.8230 -12407.1905 -242.8032 456732.2022 -32.8345 -32.6373 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3020000 -23.4449 -6.4326 -24.158 0 0 -46.1342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3020000 -11750.3 229.654 -109.094 229.654 -11885.1 83.5504 -91.2177 85.464 -12869.2 GPRESSURE: 3020000 542.946 -101.137 -73.1837 1.60023 365.749 131.116 -98.0131 181.632 -837.813 PRESSAVG: 3020000 796.958 31.913 30.0419 31.913 331.732 196.347 45.8048 198.506 -1116.41 GPRESSAVG: 3020000 798.707 37.2335 38.354 39.1397 340.034 198.797 34.6933 206.446 -1121.21 TIMING: 3020000 CPU: 70258.6, 0.0231177/step Wall: 70258.6, 0.0231177/step, 19.1363 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020000 6470.1933 12264.5968 5028.1314 241.1208 -113647.6611 1338.0139 0.8640 0.0000 35387.6473 -52917.0935 310.0446 -88304.7408 -52732.4043 309.9517 -12168.2094 23.6276 455169.3907 4.0926 5.8448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3020000 WRITING COORDINATES TO DCD FILE AT STEP 3020000 WRITING COORDINATES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART VELOCITIES SMD 3020100 -23.3238 -6.79028 -24.0751 0 0 -51.9645 PRESSURE: 3020100 -11147.5 645.842 157.348 645.842 -11131.8 -137.414 174.595 -134.877 -13586.7 GPRESSURE: 3020100 1080.32 197.831 178.544 217.503 667.094 -215.358 156.736 38.6909 -1353.62 PRESSAVG: 3020100 721.283 81.5838 7.92301 81.5838 404.822 219.837 26.84 223.228 -1194.97 GPRESSAVG: 3020100 715.215 75.1366 1.49653 79.4753 402.604 211.526 37.65 227.486 -1192.52 ENERGY: 3020100 6486.2440 12229.0147 4972.6879 266.1937 -113385.7600 1203.9142 1.0726 0.0000 35230.8139 -52995.8191 308.6705 -88226.6329 -52810.0665 310.0822 -11955.3475 131.2642 455191.6698 -22.9557 -24.9008 SMD 3020200 -23.2332 -6.76375 -23.8441 0 0 -68.0828 PRESSURE: 3020200 -11147.6 331.472 -254.706 331.472 -12110.5 230.431 -240.174 230.896 -13929.7 GPRESSURE: 3020200 1026.12 -110.905 -42.6709 -147.232 419.933 163.245 -4.80486 57.322 -1476.24 PRESSAVG: 3020200 810.902 71.9184 -74.2715 71.9184 516.026 187.819 -57.2147 189.214 -1318.92 GPRESSAVG: 3020200 814.127 82.0004 -64.1162 63.8727 511.745 189.752 -63.0398 187.647 -1309.26 ENERGY: 3020200 6446.5452 12284.0218 5000.4842 240.1889 -113430.1648 1171.4301 0.6730 0.0000 35410.8647 -52875.9570 310.2480 -88286.8217 -52692.2687 309.7701 -12395.9290 -10.0616 455735.7506 2.6697 5.5370 LDB: ============= START OF LOAD BALANCING ============== 70307.7 LDB: ============== END OF LOAD BALANCING =============== 70307.7 SMD 3020300 -23.2494 -6.46354 -23.7227 0 0 -76.586 PRESSURE: 3020300 -12218.1 339.409 -288.874 339.409 -12144.7 345.833 -265.053 340.456 -13763.8 GPRESSURE: 3020300 234.338 105.298 140.782 47.2067 106.841 332.433 172.373 224.906 -1526.87 PRESSAVG: 3020300 825.119 60.6404 -88.4424 60.6404 457.849 213.228 -73.5836 214.101 -1275.05 GPRESSAVG: 3020300 840.584 55.8747 -85.8922 67.064 445.996 214.479 -70.0307 210.443 -1290.22 ENERGY: 3020300 6535.2516 12348.5135 5101.8911 256.7071 -113308.4861 1079.7385 0.9450 0.0000 35111.7803 -52873.6591 307.6276 -87985.4394 -52694.1339 309.3922 -12708.8992 -395.2314 454731.3318 2.6381 -1.2131 LDB: ============= START OF LOAD BALANCING ============== 70310 LDB: TIME 70310 LOAD: AVG 1.5516 MAX 1.59915 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26814 LDB: TIME 70310 LOAD: AVG 1.5516 MAX 1.59915 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26814 LDB: ============== END OF LOAD BALANCING =============== 70310 SMD 3020400 -23.118 -6.48279 -23.4605 0 0 -94.8756 PRESSURE: 3020400 -10733.5 143.072 -250.955 143.072 -11463.6 84.2841 -228.348 77.4488 -13147.9 GPRESSURE: 3020400 1180.57 295.221 19.3802 211.512 964.815 178.624 84.5688 9.41122 -1006.79 PRESSAVG: 3020400 809.369 61.0385 69.605 61.0385 439.02 151.461 92.5711 142.332 -1257.07 GPRESSAVG: 3020400 800.19 69.8645 66.2772 64.1324 440.117 148.26 83.4846 146.986 -1258.57 ENERGY: 3020400 6431.4630 12265.8955 5026.9339 262.9149 -113245.8155 1072.8986 1.4734 0.0000 35264.1816 -52920.0545 308.9628 -88184.2361 -52738.5351 309.6825 -11781.6871 379.5293 454993.1133 -2.8944 -6.0863 SMD 3020500 -22.7184 -6.43436 -23.5591 0 0 -88.0953 PRESSURE: 3020500 -11158.8 -97.3699 -180.325 -97.3699 -11632.6 348.117 -154.93 340.134 -13348 GPRESSURE: 3020500 836.226 -58.2004 -65.7779 55.9506 487.155 200.632 -22.7056 19.5639 -1258.04 PRESSAVG: 3020500 722.352 67.3146 -58.3261 67.3146 500.651 172.377 -33.7418 166.744 -1295.29 GPRESSAVG: 3020500 728.195 69.1409 -62.3875 60.2345 512.992 166.396 -30.4391 156.761 -1296.92 ENERGY: 3020500 6434.0672 12374.7672 5123.9458 248.3060 -113548.3140 1183.0845 1.3500 0.0000 35225.6728 -52957.1206 308.6254 -88182.7933 -52773.6608 309.3282 -12046.4464 21.7802 454807.4900 -24.0942 -18.5769 SMD 3020600 -22.6791 -6.40186 -23.714 0 0 -77.4011 PRESSURE: 3020600 -11216.8 -153.961 105.209 -153.961 -11228.2 333.747 135.276 331.944 -13084.7 GPRESSURE: 3020600 1046.98 155.72 90.8112 -0.352278 1080.3 161.614 57.68 161.381 -1143.16 PRESSAVG: 3020600 828.206 16.0871 13.1279 16.0871 611.092 107.239 41.6282 103.262 -1347.17 GPRESSAVG: 3020600 825.097 7.1243 10.1854 19.3844 609.459 116.576 44.8451 103.11 -1340.88 ENERGY: 3020600 6341.5739 12358.1714 5063.5852 253.3682 -113455.6950 1175.9026 1.6054 0.0000 35305.2756 -52956.2128 309.3229 -88261.4884 -52770.5494 309.8075 -11843.2626 328.0408 454274.7040 30.7091 31.2255 SMD 3020700 -22.5123 -6.04773 -23.9555 0 0 -60.6931 PRESSURE: 3020700 -11490.4 182.73 178.274 182.73 -11537 283.895 206.347 294.765 -13412.2 GPRESSURE: 3020700 975.245 131.265 135.61 234.57 665.97 143.603 253.846 72.9945 -1273.63 PRESSAVG: 3020700 872.914 114.148 3.23677 114.148 449.516 159.829 33.1276 161.297 -1310.71 GPRESSAVG: 3020700 874.902 116.325 4.81351 112.791 446.247 164.612 24.5257 165.4 -1308.76 ENERGY: 3020700 6414.4358 12235.8571 5034.7872 270.3924 -113692.9578 1315.1770 1.9731 0.0000 35481.7486 -52938.5866 310.8690 -88420.3352 -52752.3513 310.1976 -12146.5118 122.5301 454991.1424 3.9055 4.1288 SMD 3020800 -22.5179 -6.2384 -23.9494 0 0 -61.1833 PRESSURE: 3020800 -11918.7 129.509 63.254 129.509 -11532.3 226.665 95.2707 232.84 -13416.7 GPRESSURE: 3020800 520.234 223.606 -54.3217 -40.3315 597.596 128.105 144.927 260.547 -1326.57 PRESSAVG: 3020800 757.452 58.1713 20.0219 58.1713 523.709 36.7109 50.9233 44.3795 -1227.46 GPRESSAVG: 3020800 756.262 52.8554 15.7321 63.3761 532.452 28.1889 54.4658 49.6476 -1226.25 ENERGY: 3020800 6449.3406 12225.4906 4969.1275 255.4783 -113218.8865 1076.7271 2.1747 0.0000 35323.9082 -52916.6395 309.4861 -88240.5478 -52728.8132 309.8725 -12289.2489 -69.5789 456150.4082 17.8998 20.8229 SMD 3020900 -22.5183 -6.41314 -24.1895 0 0 -44.5704 PRESSURE: 3020900 -11437.6 308.644 -42.0604 308.644 -11888.4 -157.249 -14.0419 -147.209 -14081.7 GPRESSURE: 3020900 949.439 269.744 -165.729 327.411 633.256 -93.5838 53.6056 182.518 -1582.34 PRESSAVG: 3020900 791.346 172.034 87.2881 172.034 505.183 84.2759 114.765 93.6526 -1327.23 GPRESSAVG: 3020900 796.214 171.614 90.5322 158.464 503.602 91.6547 119.262 93.9497 -1334.84 ENERGY: 3020900 6371.2921 12256.9539 5006.0236 281.2709 -113658.4270 1441.0929 2.1465 0.0000 35307.6285 -52992.0186 309.3435 -88299.6471 -52802.2534 308.9645 -12469.2223 0.1196 455727.1833 -10.2328 -11.6745 SMD 3021000 -21.9753 -6.64751 -24.1339 0 0 -48.5026 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3021000 -11303 193.894 151.113 193.894 -11932.2 -7.64549 184.857 -10.0852 -13850 GPRESSURE: 3021000 972.199 30.4167 -15.2229 162.392 768.134 -4.09245 53.2388 98.9732 -1390.33 PRESSAVG: 3021000 863.866 79.3138 -22.6483 79.3138 510.597 107.863 9.14215 110.143 -1389.4 GPRESSAVG: 3021000 851.093 76.8322 -10.9005 89.028 512.378 104.623 2.02332 109.28 -1381.2 TIMING: 3021000 CPU: 70281.9, 0.0232242/step Wall: 70281.9, 0.0232242/step, 19.218 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3021000 6389.9483 12261.9659 4961.3973 241.0931 -113532.6027 1304.3457 2.1818 0.0000 35302.4947 -53069.1759 309.2985 -88371.6706 -52881.7103 309.2719 -12361.7378 116.6663 456340.2584 -4.9799 -5.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3021000 WRITING COORDINATES TO DCD FILE AT STEP 3021000 WRITING COORDINATES TO RESTART FILE AT STEP 3021000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3021000 FINISHED WRITING RESTART VELOCITIES SMD 3021100 -21.8843 -6.13108 -23.6759 0 0 -80.3954 PRESSURE: 3021100 -11346.7 -46.3593 39.813 -46.3593 -12149.8 294.626 86.0787 280.266 -13648.3 GPRESSURE: 3021100 738.189 -21.1323 -130.181 -25.415 319.401 147.085 -122.461 262.516 -1478.14 PRESSAVG: 3021100 913.013 14.9246 46.955 14.9246 444.408 53.5943 82.2013 45.3991 -1302.88 GPRESSAVG: 3021100 918.108 14.1936 44.1946 17.1634 446.397 47.6471 77.5699 40.5098 -1308.36 ENERGY: 3021100 6433.2959 12330.8795 5041.0015 261.3140 -113237.2804 971.2635 3.6867 0.0000 35235.0809 -52960.7585 308.7079 -88195.8393 -52773.8438 308.6377 -12381.5882 -140.1837 458025.1923 18.1806 18.7154 SMD 3021200 -22.2232 -6.01879 -23.6797 0 0 -80.1974 PRESSURE: 3021200 -11659.9 174.513 147.778 174.513 -11906.7 257.03 185.995 249.605 -13753.4 GPRESSURE: 3021200 749.636 124.951 141.718 51.599 534.377 61.47 93.2492 87.9143 -1468.26 PRESSAVG: 3021200 790.179 47.249 94.9755 47.249 515.298 -6.54982 135.151 -18.7485 -1219.99 GPRESSAVG: 3021200 787.975 65.2155 80.4715 50.3343 506.421 4.89301 146.373 -18.696 -1216.59 ENERGY: 3021200 6387.2819 12267.2784 5043.6912 248.0602 -113966.3142 1387.9509 3.6548 0.0000 35661.1295 -52967.2673 312.4406 -88628.3968 -52773.6082 309.8921 -12439.9910 -61.4160 456864.1465 28.4953 25.9348 SMD 3021300 -22.8535 -5.98887 -24.0458 0 0 -54.8295 PRESSURE: 3021300 -11760 166.976 222.361 166.976 -11699.1 143.196 258.313 127.792 -14036.2 GPRESSURE: 3021300 683.449 -12.867 284.626 -89.1526 504.223 5.39766 372.614 88.4878 -1674.52 PRESSAVG: 3021300 727.589 -3.37055 124.871 -3.37055 544.346 55.4209 160.563 41.3611 -1299.31 GPRESSAVG: 3021300 734.786 -10.4733 134.716 -12.5587 541.018 66.0555 156.938 41.4335 -1304 ENERGY: 3021300 6469.8285 12277.5039 5019.3436 249.6035 -113623.0208 1388.6873 3.5992 0.0000 35240.9025 -52973.5522 308.7589 -88214.4547 -52786.1207 310.2739 -12498.4351 -162.2829 456180.9492 -9.1260 -9.3982 SMD 3021400 -22.9105 -6.2752 -24.5134 0 0 -22.4158 PRESSURE: 3021400 -11701.1 -488.224 380.448 -488.224 -11920.9 349.98 420.261 340.214 -13871.3 GPRESSURE: 3021400 435.656 -305.013 307.917 -200.168 182.256 351.851 279.198 354.795 -1746.88 PRESSAVG: 3021400 763.983 -49.2945 130.483 -49.2945 557.371 20.8483 163.803 10.1555 -1249 GPRESSAVG: 3021400 758.481 -50.2515 128.328 -46.7889 555.362 12.1896 163.324 11.7373 -1247.46 ENERGY: 3021400 6503.1144 12219.6824 5053.6092 255.5417 -113364.7648 1180.1442 3.9737 0.0000 35272.3178 -52876.3813 309.0341 -88148.6991 -52693.3253 310.0828 -12497.7978 -376.3219 456037.6540 24.1181 22.1274 SMD 3021500 -23.0139 -6.04122 -24.1412 0 0 -48.3421 PRESSURE: 3021500 -11403.9 -130.658 396.736 -130.658 -11394.2 -116.766 427.231 -118.971 -12674.1 GPRESSURE: 3021500 840.273 -84.0235 118.265 -92.8373 682.835 -121.491 192.058 -158.198 -843.803 PRESSAVG: 3021500 582.689 -124.84 108.891 -124.84 474.747 117.173 145.294 107.084 -1154.83 GPRESSAVG: 3021500 582.801 -128.013 104.054 -121.304 481.396 111.915 142.419 106.042 -1154.16 ENERGY: 3021500 6519.7119 12292.1750 5044.1933 253.9320 -113628.6263 1376.7948 2.8670 0.0000 35267.1185 -52871.8338 308.9886 -88138.9523 -52692.0361 310.2936 -11824.0585 226.4349 454475.2412 -32.4658 -29.9863 SMD 3021600 -23.0092 -6.04192 -23.735 0 0 -76.6324 PRESSURE: 3021600 -11357.5 -56.7406 93.4794 -56.7406 -11603.1 162.776 138.411 146.593 -13525.9 GPRESSURE: 3021600 635.228 -12.7118 19.0735 -96.1985 477.819 34.0623 76.8106 99.6026 -1289.49 PRESSAVG: 3021600 750.902 -184.46 132.377 -184.46 446.632 70.113 169.385 62.8416 -1202.73 GPRESSAVG: 3021600 754.453 -184.79 137.788 -184.709 447.023 72.9358 171.134 53.1738 -1203.84 ENERGY: 3021600 6382.2575 12236.1512 5027.4795 248.8351 -113166.7725 1077.1840 5.2573 0.0000 35306.6789 -52882.9291 309.3352 -88189.6079 -52697.3462 309.5307 -12162.1745 -58.8137 455264.3455 -1.7336 -0.7883 SMD 3021700 -22.6943 -6.13783 -23.7779 0 0 -73.7246 PRESSURE: 3021700 -11390.6 -142.747 188.306 -142.747 -12096.6 416.774 231.945 406.053 -13587.8 GPRESSURE: 3021700 837.982 -76.1678 175.443 -142.07 66.5649 261.786 103.553 233.54 -1441.75 PRESSAVG: 3021700 785.736 -192.165 170.293 -192.165 491.306 40.6695 214.133 27.5414 -1167.8 GPRESSAVG: 3021700 791.768 -187.085 169.38 -199.111 492.906 49.8456 217.075 29.7407 -1165.21 ENERGY: 3021700 6428.9444 12322.4996 5022.9920 242.9388 -113243.9939 1157.7389 4.5987 0.0000 35181.0909 -52883.1904 308.2348 -88064.2813 -52700.5350 310.1403 -12358.3201 -179.0667 455274.0009 36.4133 39.8202 SMD 3021800 -22.8703 -6.14561 -24.0118 0 0 -57.5391 PRESSURE: 3021800 -11268.1 -50.4726 234.764 -50.4726 -11827 101.634 268.741 86.3927 -13144.2 GPRESSURE: 3021800 1031.41 81.0226 169.929 -83.4545 560.28 -138.338 168.437 30.5267 -805.894 PRESSAVG: 3021800 802.06 -160.038 59.0902 -160.038 439.674 -6.40268 98.5032 -17.1196 -1264.33 GPRESSAVG: 3021800 798.025 -166.874 63.3544 -143.446 441.599 -13.2736 90.4556 -12.2969 -1264.96 ENERGY: 3021800 6420.6615 12395.0885 5019.8554 262.6238 -113417.7725 1265.6776 3.1187 0.0000 35097.6368 -52953.1101 307.5037 -88050.7469 -52776.9645 309.4176 -12079.7562 261.9317 454574.1689 -7.5331 -8.4470 SMD 3021900 -22.8908 -6.22647 -24.2151 0 0 -43.4843 PRESSURE: 3021900 -11371.5 -248.899 -54.8752 -248.899 -11771.8 -101.68 -25.0962 -111.035 -14192.3 GPRESSURE: 3021900 1164.28 -458.425 28.1131 -156.266 603.238 -169.308 54.0081 -132.316 -1679.95 PRESSAVG: 3021900 612.298 -148.102 70.0007 -148.102 627.646 34.124 100.449 21.1388 -1313.47 GPRESSAVG: 3021900 614.957 -139.04 65.6209 -149.528 613.139 24.5251 103.514 28.965 -1308.77 ENERGY: 3021900 6409.3695 12208.5761 4984.1368 241.4921 -113662.5035 1423.5743 2.5576 0.0000 35405.4337 -52987.3634 310.2004 -88392.7971 -52804.5333 309.9151 -12445.2017 29.1910 454277.1612 -24.5101 -26.8917 SMD 3022000 -23.0004 -6.28008 -24.4177 0 0 -29.4833 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3022000 -11533.7 -310.367 172.282 -310.367 -11812 -288.147 196.619 -289.192 -13047.5 GPRESSURE: 3022000 1023.04 -44.1013 116.558 -199.567 513.24 -66.7541 138.656 -108.704 -753.43 PRESSAVG: 3022000 717.547 -174.473 33.3263 -174.473 526.715 -64.0509 59.9527 -69.8884 -1210.47 GPRESSAVG: 3022000 711.663 -178.08 42.4593 -181.526 535.784 -59.123 60.8969 -81.3955 -1218.53 TIMING: 3022000 CPU: 70305.1, 0.0232226/step Wall: 70305.1, 0.0232226/step, 19.2103 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3022000 6263.7505 12185.2477 5025.8782 267.7875 -113435.6421 1247.3456 1.4367 0.0000 35416.4285 -53027.7674 310.2967 -88444.1959 -52837.2611 310.2820 -12131.0597 260.9498 454153.3412 11.2634 9.6384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3022000 WRITING COORDINATES TO DCD FILE AT STEP 3022000 WRITING COORDINATES TO RESTART FILE AT STEP 3022000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3022000 FINISHED WRITING RESTART VELOCITIES SMD 3022100 -23.2721 -6.07942 -24.2217 0 0 -43.1686 PRESSURE: 3022100 -11332.4 -382.696 91.5985 -382.696 -11990.1 -383.884 116.58 -379.539 -13461.9 GPRESSURE: 3022100 990.646 -123.811 -63.6242 5.45949 544.333 -249.99 -35.6683 -249.965 -1117.42 PRESSAVG: 3022100 712.352 -102.303 68.0267 -102.303 527.605 -74.7716 94.4492 -74.4911 -1187.66 GPRESSAVG: 3022100 713.927 -104.305 52.4034 -99.7204 519.998 -73.0941 100.39 -70.325 -1181.43 ENERGY: 3022100 6389.8140 12366.5704 5021.1213 254.3272 -113384.8742 1311.1335 1.9535 0.0000 35126.3152 -52913.6391 307.7549 -88039.9543 -52735.8396 309.6498 -12261.4890 139.1879 454308.5381 17.4318 17.4975 SMD 3022200 -23.1057 -5.95077 -23.6847 0 0 -80.5475 PRESSURE: 3022200 -10560.8 37.2981 183.956 37.2981 -12113.8 127.33 206.734 132.43 -13124.2 GPRESSURE: 3022200 1439.8 121.702 225.831 143.754 374.771 127.579 76.8217 -136.421 -826.139 PRESSAVG: 3022200 849.423 -58.4955 74.3744 -58.4955 363.37 -10.0929 98.0734 -6.42722 -1300.71 GPRESSAVG: 3022200 841.788 -52.6533 79.6341 -64.498 366.18 -14.7901 105.368 -3.7911 -1300.42 ENERGY: 3022200 6289.1227 12365.7920 5054.4684 240.7461 -113573.6764 1365.8483 1.0475 0.0000 35344.6013 -52912.0501 309.6674 -88256.6514 -52730.4171 309.2349 -11932.9236 329.4764 454002.0480 -29.3044 -30.8185 SMD 3022300 -22.6408 -6.1292 -23.646 0 0 -83.3028 PRESSURE: 3022300 -10872.5 -150.245 85.3394 -150.245 -11845.1 -49.0482 106.434 -53.7515 -13384.8 GPRESSURE: 3022300 874.092 92.213 -21.1013 -45.2451 123.448 -64.6453 178.099 98.4138 -1353.51 PRESSAVG: 3022300 799.181 -28.1575 50.1876 -28.1575 383.739 93.7473 70.6494 93.6754 -1168 GPRESSAVG: 3022300 808.69 -36.6683 44.3784 -18.3183 388.566 101.452 66.8001 88.9112 -1178.1 ENERGY: 3022300 6451.6520 12272.7759 5039.9677 265.0564 -113235.5705 1067.2567 0.7656 0.0000 35240.1562 -52897.9400 308.7523 -88138.0962 -52714.4204 309.7229 -12034.1546 -118.6583 455480.7788 4.9717 6.3866 SMD 3022400 -22.8979 -6.00707 -23.7694 0 0 -74.8016 PRESSURE: 3022400 -11226.7 -61.5426 63.839 -61.5426 -12107 -71.8672 85.7225 -86.1445 -13806.2 GPRESSURE: 3022400 514.397 -29.2828 109.899 44.5814 207.539 30.6972 -36.84 53.7363 -1523.52 PRESSAVG: 3022400 752.995 -4.63303 114.805 -4.63303 485.382 21.822 135.021 10.7983 -1321.62 GPRESSAVG: 3022400 749.876 0.970736 118.781 -18.609 487.727 26.2176 134.133 18.1064 -1314.78 ENERGY: 3022400 6386.3687 12102.6429 5053.9091 238.0937 -113210.1311 1036.4653 1.1307 0.0000 35488.9421 -52902.5785 310.9320 -88391.5206 -52718.0178 309.2760 -12379.9703 -267.1950 456076.8109 -27.7479 -25.7265 SMD 3022500 -23.2531 -6.20568 -23.6074 0 0 -86.1289 PRESSURE: 3022500 -11144.5 -39.9216 24.7078 -39.9216 -11880.7 -249.451 33.3609 -255.518 -13615.8 GPRESSURE: 3022500 921.548 6.23348 196.783 -25.9661 506.83 12.9506 79.9863 -4.19696 -1323.57 PRESSAVG: 3022500 786.531 -70.8242 97.3118 -70.8242 379.96 -52.2393 116.92 -60.7052 -1185.15 GPRESSAVG: 3022500 791.479 -77.2031 106.106 -76.3336 379.967 -55.7395 103.003 -68.7574 -1187.47 ENERGY: 3022500 6431.9811 12232.0722 5033.3998 245.1006 -113301.5245 1087.2853 0.2713 0.0000 35285.3922 -52986.0219 309.1487 -88271.4142 -52805.9282 309.0078 -12213.6933 34.9360 456176.4971 -6.2204 -5.3397 SMD 3022600 -22.8228 -6.31094 -23.8686 0 0 -68.0511 PRESSURE: 3022600 -11179.4 -151.056 -44.4217 -151.056 -11594.5 -113.889 -36.4521 -109.322 -13856.5 GPRESSURE: 3022600 775.683 -146.933 96.2748 -109.816 681.975 -105.178 -63.4552 -112.936 -1767.67 PRESSAVG: 3022600 844.827 -122.615 80.097 -122.615 493.684 6.71146 90.2739 9.29302 -1284.62 GPRESSAVG: 3022600 848.651 -126.005 78.8071 -108.073 496.542 -7.16195 95.2736 23.378 -1291.92 ENERGY: 3022600 6428.0395 12193.3817 4990.2691 260.0612 -113098.2645 998.4583 0.4048 0.0000 35201.0655 -53026.5844 308.4098 -88227.6499 -52843.0823 308.6899 -12210.1351 -103.3382 456606.1634 17.9653 17.7569 SMD 3022700 -22.6842 -5.83393 -23.7705 0 0 -74.9317 PRESSURE: 3022700 -10862 -196.036 69.8222 -196.036 -11488.9 -78.2181 71.752 -77.6639 -13562.3 GPRESSURE: 3022700 1028.33 -331.215 -141.945 -220.76 874.183 -165.466 -89.5854 -61.5112 -1270.18 PRESSAVG: 3022700 748.208 -120.188 -40.3367 -120.188 495.531 56.0669 -35.7587 59.2771 -1226.36 GPRESSAVG: 3022700 733.43 -119.108 -46.7176 -113.192 490.293 55.5586 -32.6882 49.5728 -1216.13 ENERGY: 3022700 6430.8848 12282.5292 5000.5141 258.5841 -113164.1681 956.4729 0.1028 0.0000 35282.1844 -52952.8958 309.1206 -88235.0803 -52768.4769 309.1898 -11971.0815 210.7801 455160.5578 5.7929 2.5293 SMD 3022800 -22.2971 -5.91666 -23.9192 0 0 -64.6695 PRESSURE: 3022800 -11394.6 11.5085 306.716 11.5085 -11597.7 2.7942 314.813 -2.67 -13283.9 GPRESSURE: 3022800 804.72 -148.407 233.015 -80.103 521.365 -47.3322 -60.7604 -100.986 -1402.03 PRESSAVG: 3022800 776.4 -101.766 92.5665 -101.766 541.29 -3.24223 98.6658 -4.70438 -1347.22 GPRESSAVG: 3022800 780.013 -95.6073 93.6399 -110.035 538.366 7.61483 92.3886 -4.12255 -1352.02 ENERGY: 3022800 6337.6277 12330.9598 4994.0567 255.5921 -113253.1598 1052.0276 0.3285 0.0000 35310.0032 -52972.5642 309.3643 -88282.5674 -52789.1545 309.8931 -12092.0506 -25.3137 456071.7305 -9.8419 -11.2146 SMD 3022900 -22.1214 -6.26963 -23.4236 0 0 -99.1715 PRESSURE: 3022900 -11153.1 13.8803 330.234 13.8803 -12002.2 386.034 351.868 377.482 -14146.9 GPRESSURE: 3022900 343.568 -88.9125 199.793 -81.2997 13.5781 12.0719 141.617 108.526 -2270.65 PRESSAVG: 3022900 815.999 22.4862 128.895 22.4862 464.824 42.6378 140.437 37.2864 -1308.8 GPRESSAVG: 3022900 819.294 21.7573 127.085 21.0083 464.231 30.0529 148.881 35.115 -1308.68 ENERGY: 3022900 6459.8596 12271.2050 4946.4916 242.4488 -112916.8441 997.7768 1.1632 0.0000 35115.1749 -52882.7242 307.6573 -87997.8990 -52697.5199 309.9120 -12434.0506 -637.8332 457053.4681 -9.3254 -8.3849 SMD 3023000 -22.6664 -6.31499 -23.372 0 0 -102.832 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3023000 -11074.4 -78.257 88.6954 -78.257 -11615.6 -2.60849 115.167 -16.2789 -13244.9 GPRESSURE: 3023000 757.394 46.4896 -141.03 3.39452 548.976 52.5657 125.463 -75.7365 -1154.12 PRESSAVG: 3023000 810.178 26.5223 24.1495 26.5223 572.098 46.4665 47.9438 34.9785 -1282.57 GPRESSAVG: 3023000 813.933 14.0434 11.3484 19.6609 577.743 60.571 54.7796 41.4368 -1278.99 TIMING: 3023000 CPU: 70328.4, 0.0233178/step Wall: 70328.4, 0.0233178/step, 19.2825 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3023000 6474.1641 12242.7464 4978.4685 258.4136 -113467.0277 1042.9846 1.9288 0.0000 35532.6095 -52935.7122 311.3146 -88468.3217 -52744.0769 309.7877 -11978.3428 50.7510 455757.4181 33.2352 37.5612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3023000 WRITING COORDINATES TO DCD FILE AT STEP 3023000 WRITING COORDINATES TO RESTART FILE AT STEP 3023000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3023000 FINISHED WRITING RESTART VELOCITIES SMD 3023100 -22.7291 -6.12674 -23.5541 0 0 -90.2453 PRESSURE: 3023100 -10628.4 -8.81664 500.259 -8.81664 -11421 -218.931 505.991 -226.49 -12523.5 GPRESSURE: 3023100 1341.22 -17.5385 98.157 -186.938 807.558 -51.5521 338.829 -74.3807 -418.879 PRESSAVG: 3023100 729.434 -5.81269 179.848 -5.81269 521.127 106.412 196.189 96.0852 -1244.81 GPRESSAVG: 3023100 718.642 -9.14078 187.628 5.20441 517.024 108.045 185.086 92.7373 -1241.25 ENERGY: 3023100 6368.2238 12372.8770 5034.5628 240.1105 -113457.9241 1286.9019 0.8836 0.0000 35215.5226 -52938.8419 308.5365 -88154.3645 -52747.4345 309.9162 -11524.2856 576.6344 454706.3661 1.9187 -1.8611 SMD 3023200 -22.7866 -6.24373 -23.7628 0 0 -75.8126 PRESSURE: 3023200 -10994.3 -59.3689 -115.38 -59.3689 -11247.7 199.393 -110.758 190.788 -13153.3 GPRESSURE: 3023200 889.11 -109.611 -200.767 -128.94 953.844 177.709 -122.667 235.695 -1016.92 PRESSAVG: 3023200 775.18 -72.3965 92.9503 -72.3965 411.125 151.023 98.6081 141.141 -1154.37 GPRESSAVG: 3023200 790.556 -61.3866 104.522 -78.0609 410.61 139.258 98.8101 143.54 -1154.17 ENERGY: 3023200 6351.2731 12351.4950 4970.6361 249.4729 -113382.4984 1202.7694 0.4009 0.0000 35373.2209 -52883.2301 309.9182 -88256.4510 -52695.6827 309.9051 -11798.4196 275.3451 455798.9831 10.6460 15.6657 SMD 3023300 -22.8985 -6.35582 -23.7431 0 0 -77.2544 PRESSURE: 3023300 -11817.5 147.565 252.294 147.565 -12075.5 -354.468 253.736 -358.222 -12983.3 GPRESSURE: 3023300 451.529 107.048 349.312 -52.0509 457.255 -136.683 338.29 -164.657 -791.211 PRESSAVG: 3023300 713.991 -134.029 68.3551 -134.029 435.018 12.8416 68.3272 6.22812 -1233.66 GPRESSAVG: 3023300 715.999 -120.895 56.7007 -136.013 436.847 14.4386 78.0765 -2.52635 -1238.51 ENERGY: 3023300 6466.4222 12218.0501 4985.1220 260.3355 -113523.6481 1329.9417 0.4281 0.0000 35342.4190 -52920.9296 309.6483 -88263.3486 -52731.9069 309.6378 -12292.1070 39.1913 457271.7343 -28.2179 -28.5534 SMD 3023400 -22.5806 -5.75505 -23.6983 0 0 -80.4366 PRESSURE: 3023400 -11658.5 106.377 -241.166 106.377 -11869.8 158.599 -230.435 166.19 -13704.4 GPRESSURE: 3023400 1059.6 -62.9527 -204.565 -204.028 752.533 282.619 -169.448 233.613 -1415.48 PRESSAVG: 3023400 777.01 -114.205 108.654 -114.205 467.579 42.6605 117.849 45.5249 -1213.63 GPRESSAVG: 3023400 771.1 -128.759 112.716 -108.494 473.201 42.977 106.606 52.9292 -1210.91 ENERGY: 3023400 6455.1801 12335.0484 4971.6363 252.4403 -113569.7838 1307.1902 1.0350 0.0000 35324.4983 -52922.7552 309.4913 -88247.2535 -52738.3583 310.1398 -12410.8809 132.2179 456761.9412 10.3190 11.1290 SMD 3023500 -22.4894 -5.98951 -23.8315 0 0 -71.251 PRESSURE: 3023500 -11803.9 -573.718 -42.6268 -573.718 -11829.7 125.508 -40.8251 138.519 -13519.3 GPRESSURE: 3023500 572.012 -279.309 157.773 -295.612 226.362 169.501 133.843 212.76 -1425.9 PRESSAVG: 3023500 656.382 -189.732 6.05289 -189.732 370.708 65.8971 14.3349 76.9904 -1043.94 GPRESSAVG: 3023500 646.52 -186.564 10.292 -188.401 364.461 72.9083 9.27465 75.965 -1050.06 ENERGY: 3023500 6435.1691 12314.3276 4983.2060 241.3341 -113396.4798 1232.1091 1.1085 0.0000 35322.9871 -52866.2382 309.4780 -88189.2253 -52685.7429 310.1576 -12384.2975 -209.1770 456461.1005 -5.6182 -13.0253 SMD 3023600 -22.5495 -6.50193 -24.0402 0 0 -56.822 PRESSURE: 3023600 -11359.1 -623.119 -273.974 -623.119 -11424.8 82.5713 -275.538 92.7752 -13234.3 GPRESSURE: 3023600 912.772 -311.184 -233.962 -444.057 827.683 241.507 -45.4205 209.643 -1151.91 PRESSAVG: 3023600 662.885 -152.161 88.5855 -152.161 407.636 68.4815 86.4592 79.9614 -1106.11 GPRESSAVG: 3023600 668.498 -146.441 72.9281 -161.712 406.586 64.4022 100.108 82.5529 -1105.27 ENERGY: 3023600 6469.7446 12311.0917 4960.1373 246.5442 -113332.5162 1234.7503 1.0339 0.0000 35108.3163 -53000.8979 307.5972 -88109.2142 -52816.3559 310.0076 -12006.0354 196.1833 455546.7790 -11.8624 -10.0631 SMD 3023700 -22.1329 -6.28588 -24.1937 0 0 -46.2247 PRESSURE: 3023700 -11272 -95.0659 251.071 -95.0659 -12122.3 -109.694 262.752 -104.822 -13632.6 GPRESSURE: 3023700 762.384 -4.76483 553.751 -84.0186 365.855 75.8883 169.934 58.9171 -1404.62 PRESSAVG: 3023700 786.852 -118.45 97.9073 -118.45 456.853 71.6005 101.152 77.5379 -1276.68 GPRESSAVG: 3023700 783.863 -118.04 111.048 -123.264 462.004 70.09 88.1562 72.0238 -1269.51 ENERGY: 3023700 6429.4687 12119.4996 4994.9731 261.0737 -113211.1126 1201.0349 0.6381 0.0000 35284.5433 -52919.8813 309.1412 -88204.4245 -52730.2196 308.2946 -12342.2910 -92.1264 455814.4855 -10.9907 -7.8798 SMD 3023800 -22.3744 -6.51837 -24.4252 0 0 -30.207 PRESSURE: 3023800 -10901.7 -375.993 231.246 -375.993 -11239.2 -91.1173 228.81 -90.7678 -13026.8 GPRESSURE: 3023800 1172 -366.604 131.853 -310.929 1066.5 -114.573 298.089 5.20369 -790.417 PRESSAVG: 3023800 798.803 -173.503 177.913 -173.503 545.853 97.7165 184.379 99.9617 -1357.89 GPRESSAVG: 3023800 801.809 -181.784 181.062 -162.113 545.415 101.415 182.97 103.864 -1364.75 ENERGY: 3023800 6348.1680 12266.9493 4976.7696 235.2729 -113483.6703 1332.6743 0.6235 0.0000 35364.1713 -52959.0414 309.8389 -88323.2127 -52769.7144 308.7526 -11722.5994 482.6954 454765.0963 -4.4114 -5.8428 SMD 3023900 -22.7338 -6.75481 -24.5946 0 0 -18.5073 PRESSURE: 3023900 -10944.1 -388.987 -89.2698 -388.987 -11218.9 2.39205 -90.6682 11.857 -13608.8 GPRESSURE: 3023900 1054.28 -281.643 -114.561 -238.829 1119.9 -52.4725 -4.23868 157.078 -1149.48 PRESSAVG: 3023900 884.06 -208.547 64.0606 -208.547 562.648 78.569 64.5063 85.6604 -1448.49 GPRESSAVG: 3023900 884.21 -219.306 55.0519 -201.126 555.53 82.4985 69.9014 85.984 -1440.99 ENERGY: 3023900 6329.4167 12187.3142 5028.2834 275.0579 -113804.1251 1376.8999 0.9071 0.0000 35601.6319 -53004.6140 311.9194 -88606.2460 -52812.2615 309.6698 -11923.9158 341.5685 454900.1857 -0.5938 -0.4163 SMD 3024000 -22.8444 -6.46661 -24.5818 0 0 -19.4675 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3024000 -10963.7 -179.011 318.066 -179.011 -11590.9 431.832 325.131 446.156 -13816 GPRESSURE: 3024000 1202.75 -37.2246 21.681 -209.682 701.08 395.63 271.227 309.187 -1389.3 PRESSAVG: 3024000 816.926 -77.3847 70.9481 -77.3847 587.444 60.2408 74.4866 71.0283 -1415.42 GPRESSAVG: 3024000 818.267 -63.7639 61.7658 -82.3755 590.653 60.632 75.1406 73.6028 -1412.7 TIMING: 3024000 CPU: 70351.6, 0.0232051/step Wall: 70351.6, 0.0232051/step, 19.1829 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3024000 6315.6433 12259.0889 5046.7783 247.1724 -113435.4600 1253.4222 1.3660 0.0000 35388.6339 -52923.3550 310.0532 -88311.9889 -52732.9097 310.3858 -12123.5387 171.5095 455014.7701 -3.6832 -1.2584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3024000 WRITING COORDINATES TO DCD FILE AT STEP 3024000 WRITING COORDINATES TO RESTART FILE AT STEP 3024000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3024000 FINISHED WRITING RESTART VELOCITIES SMD 3024100 -22.7161 -6.61674 -24.4181 0 0 -30.9132 PRESSURE: 3024100 -11743.5 -439.564 202.27 -439.564 -11914.4 658.864 205.078 670.73 -13323.6 GPRESSURE: 3024100 696.186 -341.331 132.251 -261.607 478.448 435.807 94.0478 358.538 -1094.8 PRESSAVG: 3024100 830.316 -244.115 150.354 -244.115 561.117 165.692 154.162 177.671 -1429.84 GPRESSAVG: 3024100 827.234 -244.833 164.236 -240.088 566.476 158.082 151.503 173.728 -1433.77 ENERGY: 3024100 6367.2893 12267.8106 4986.7806 234.0596 -113004.7316 1036.3618 1.0845 0.0000 35285.0481 -52826.2971 309.1456 -88111.3452 -52639.5967 309.5251 -12327.1827 26.6126 455542.5548 -12.8024 -13.3527 SMD 3024200 -22.6921 -6.32628 -24.2476 0 0 -42.8299 PRESSURE: 3024200 -11422.7 -64.6043 274.927 -64.6043 -11873.7 133.699 276.112 142.556 -13844.4 GPRESSURE: 3024200 738.777 -18.4441 200.87 29.9691 493.354 168.085 429.333 121.898 -1538.16 PRESSAVG: 3024200 861.388 -86.5601 11.4092 -86.5601 585.499 165.887 10.2536 178.191 -1411.68 GPRESSAVG: 3024200 860.877 -80.4789 9.82378 -91.8917 582.361 171.2 16.9853 187.862 -1418.37 ENERGY: 3024200 6384.1845 12279.0870 4995.5938 241.4791 -112971.8537 1014.2703 1.1230 0.0000 35255.4875 -52800.6286 308.8867 -88056.1161 -52618.9665 310.0538 -12380.2966 -102.0093 456036.3739 11.7349 8.2905 LDB: ============= START OF LOAD BALANCING ============== 70400.6 LDB: ============== END OF LOAD BALANCING =============== 70400.6 SMD 3024300 -22.6545 -6.03309 -24.1167 0 0 -51.9923 PRESSURE: 3024300 -11347.2 -300.484 -442.498 -300.484 -12304.9 191.591 -436.376 197.031 -13992.7 GPRESSURE: 3024300 674.615 -258.359 -221.471 -230.484 -42.9286 146.104 -95.1375 22.7241 -1607.07 PRESSAVG: 3024300 763.197 -220.625 40.7711 -220.625 600.789 182.65 41.568 187.962 -1393.98 GPRESSAVG: 3024300 758.549 -230.045 43.7853 -210.534 599.92 180.277 35.3473 183.969 -1399.39 ENERGY: 3024300 6486.4044 12314.8974 5004.0191 244.4893 -113045.4766 944.4600 0.8368 0.0000 35287.3937 -52762.9759 309.1662 -88050.3695 -52577.9089 310.2657 -12548.2802 -325.1271 455218.7466 -9.9991 -13.6390 LDB: ============= START OF LOAD BALANCING ============== 70402.9 LDB: TIME 70402.9 LOAD: AVG 1.54739 MAX 1.59252 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26388 LDB: TIME 70402.9 LOAD: AVG 1.54739 MAX 1.59252 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26388 LDB: ============== END OF LOAD BALANCING =============== 70402.9 SMD 3024400 -22.8912 -5.77851 -23.8706 0 0 -69.1608 PRESSURE: 3024400 -10454.7 -405.583 -373.463 -405.583 -11410.3 73.551 -368.878 76.2143 -13542 GPRESSURE: 3024400 1234.89 -215.358 -219.903 -292.2 792.991 -120.705 -158.811 -47.7642 -1273.68 PRESSAVG: 3024400 812.85 -37.5466 6.95965 -37.5466 463.829 148.113 6.75272 154.354 -1302.95 GPRESSAVG: 3024400 816.955 -35.0381 0.569841 -42.1109 466.564 141.29 20.7343 149.978 -1298.66 ENERGY: 3024400 6528.0255 12166.8243 5075.9847 243.3078 -113232.5223 1154.8518 1.4102 0.0000 35215.9431 -52846.1750 308.5402 -88062.1181 -52663.8810 310.3286 -11802.3241 251.3998 455069.1452 -8.7566 -5.0453 SMD 3024500 -23.3555 -5.63125 -23.735 0 0 -78.6509 PRESSURE: 3024500 -11334.6 -230.626 81.7399 -230.626 -11559.9 159.64 90.7257 152.399 -13977.2 GPRESSURE: 3024500 518.348 -289.73 -93.5087 -229.867 315.308 219.075 126.987 -89.3304 -1840.94 PRESSAVG: 3024500 819.513 -136.245 44.3099 -136.245 572.163 22.4273 53.2182 19.2379 -1327.32 GPRESSAVG: 3024500 822.732 -136.542 50.9416 -131.936 574.794 19.5004 34.574 11.0267 -1324.89 ENERGY: 3024500 6469.0395 12278.1651 5002.2685 233.0536 -113366.0796 1041.8671 1.1744 0.0000 35484.8341 -52855.6772 310.8960 -88340.5114 -52674.6803 310.7496 -12290.5694 -335.7601 454965.2805 21.4520 24.2112 SMD 3024600 -23.4171 -5.67006 -23.8389 0 0 -71.5038 PRESSURE: 3024600 -11126.3 -218.611 320.115 -218.611 -11994.5 51.821 333.299 38.4936 -13618.9 GPRESSURE: 3024600 878.618 -344.931 192.668 -160.085 437.867 2.59634 156.897 -24.5791 -1515.94 PRESSAVG: 3024600 733.425 -10.9487 28.4241 -10.9487 664.362 73.9983 34.3781 62.8573 -1430.56 GPRESSAVG: 3024600 735.261 -14.0209 20.6018 -14.9088 665.542 79.3533 45.3737 77.7261 -1430.61 ENERGY: 3024600 6404.0992 12341.9101 4977.4490 244.1526 -113178.9623 956.4729 2.6083 0.0000 35380.7975 -52871.4727 309.9845 -88252.2702 -52682.5196 310.2577 -12246.5894 -66.4852 455969.8286 -10.9258 -9.9373 SMD 3024700 -23.1854 -5.67432 -23.8468 0 0 -71.0195 PRESSURE: 3024700 -11126.6 -148.123 280.088 -148.123 -11690.9 190.925 308.898 192.259 -13805.5 GPRESSURE: 3024700 923.789 -10.8523 108.48 9.1414 661.336 130.775 14.0555 27.0495 -1417.09 PRESSAVG: 3024700 910.418 -79.6137 30.8135 -79.6137 528.412 37.577 45.467 30.0565 -1443.12 GPRESSAVG: 3024700 916.932 -77.0762 48.712 -83.671 527.853 45.7823 33.0389 29.2155 -1433.41 ENERGY: 3024700 6467.4425 12235.3453 5006.1872 265.0061 -113675.2793 1413.0151 2.5039 0.0000 35347.0904 -52938.6888 309.6892 -88285.7792 -52758.9452 310.0536 -12207.6899 56.0112 455405.3350 -1.4304 3.7934 SMD 3024800 -22.8888 -5.98952 -23.4058 0 0 -101.73 PRESSURE: 3024800 -11344.5 -85.5696 596.472 -85.5696 -12176.6 36.2995 619.894 29.2868 -13310.6 GPRESSURE: 3024800 715.571 15.2241 419.099 -15.5627 325.116 -50.4576 294.546 175.853 -1188.4 PRESSAVG: 3024800 857.811 -144.271 178.156 -144.271 384.441 120.722 205.925 119.161 -1303.9 GPRESSAVG: 3024800 851.858 -133.751 170.399 -142.41 390.563 106.561 205.294 109.3 -1314.04 ENERGY: 3024800 6392.2936 12270.1856 4949.9394 263.4363 -113519.2761 1257.1288 0.8641 0.0000 35342.8932 -53042.5352 309.6524 -88385.4283 -52852.1023 309.5965 -12277.2500 -49.2381 456538.8373 -20.5501 -23.8741 SMD 3024900 -22.3475 -5.27814 -23.3746 0 0 -103.968 PRESSURE: 3024900 -12480.2 -83.2048 637.075 -83.2048 -12175.4 73.4987 658.58 62.5528 -14053.7 GPRESSURE: 3024900 185.807 -30.5797 540.84 -227.406 299.452 -2.78303 327.912 -212.385 -1597.19 PRESSAVG: 3024900 757.244 -20.4192 144.131 -20.4192 572.558 -13.0799 165.891 -21.6867 -1298.65 GPRESSAVG: 3024900 752.462 -33.5442 128.372 -21.5953 564.667 -4.58384 174.304 -17.3851 -1283.9 ENERGY: 3024900 6521.4820 12273.9388 4940.8041 244.4558 -113455.3998 1153.6607 0.9949 0.0000 35313.9203 -53006.1433 309.3986 -88320.0636 -52821.9647 309.7694 -12903.0940 -370.6449 457169.5882 10.3857 11.0765 SMD 3025000 -22.6131 -5.69438 -23.4138 0 0 -101.313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3025000 -11434.6 -318.731 147.036 -318.731 -11564.2 -23.7354 176.389 -32.6561 -13248.6 GPRESSURE: 3025000 904.764 -272.859 25.4773 -254.523 875.814 -128.908 62.7006 -78.9185 -1029.27 PRESSAVG: 3025000 793.369 -70.3577 130.919 -70.3577 530.337 5.14352 155.014 -7.4312 -1289.88 GPRESSAVG: 3025000 793.07 -71.3217 144.293 -72.538 527.079 1.6069 155.666 -4.65143 -1296.96 TIMING: 3025000 CPU: 70374.9, 0.0232669/step Wall: 70374.9, 0.0232669/step, 19.2275 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3025000 6418.7821 12185.6449 5000.7683 254.1544 -113358.0277 1295.7622 1.1655 0.0000 35166.5305 -53035.2199 308.1073 -88201.7504 -52855.0945 308.8559 -12082.4409 250.4348 456593.7291 11.2760 7.7293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3025000 WRITING COORDINATES TO DCD FILE AT STEP 3025000 WRITING COORDINATES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART VELOCITIES SMD 3025100 -22.5959 -6.13091 -23.4621 0 0 -98.0285 PRESSURE: 3025100 -10841.9 -256.85 -62.5693 -256.85 -11090.2 -105.323 -29.683 -119.388 -13146.5 GPRESSURE: 3025100 1043.13 -115.436 -152.834 -213.323 878.688 -191.216 -60.3316 -166.553 -1218.47 PRESSAVG: 3025100 778.082 -113.008 21.3907 -113.008 511.044 -88.0136 49.9652 -100.15 -1320.79 GPRESSAVG: 3025100 770.843 -103.571 26.6304 -105.006 512.469 -83.1138 51.2632 -112.935 -1329.83 ENERGY: 3025100 6408.9030 12358.3392 5009.3205 231.4215 -113529.8078 1282.5439 1.6000 0.0000 35194.5618 -53043.1179 308.3529 -88237.6797 -52859.9117 308.6880 -11692.8761 234.4502 456119.9138 -10.5550 -15.5056 SMD 3025200 -22.6949 -5.74596 -23.6115 0 0 -87.7173 PRESSURE: 3025200 -10844.2 -440.543 100.301 -440.543 -11428.8 -97.8246 118.53 -119.211 -13334.6 GPRESSURE: 3025200 1080.5 -343.729 86.2553 -365.998 778.005 122.646 -118.799 -127.492 -927.859 PRESSAVG: 3025200 653.091 -135.671 -46.8129 -135.671 508.763 -28.8001 -18.058 -47.2172 -1310.76 GPRESSAVG: 3025200 662.006 -135.166 -52.1523 -145.249 514.561 -23.1897 -19.7747 -34.8164 -1307.7 ENERGY: 3025200 6467.5898 12205.6868 4942.7330 253.6199 -113530.7611 1347.4661 2.3284 0.0000 35292.8926 -53018.4444 309.2144 -88311.3370 -52832.5285 308.9645 -11869.1944 310.2145 456713.8892 -49.6347 -43.7098 SMD 3025300 -22.9753 -6.31841 -23.5685 0 0 -90.777 PRESSURE: 3025300 -11671.5 -231.746 48.7584 -231.746 -11786.7 24.0731 67.4302 17.9317 -14039.9 GPRESSURE: 3025300 275.692 -90.1413 91.9918 -232.743 57.5584 160.492 41.4811 84.8504 -1998.41 PRESSAVG: 3025300 750.632 -192.944 0.410894 -192.944 698.564 -5.20148 20.8261 -16.9735 -1454.74 GPRESSAVG: 3025300 754.061 -203.76 -0.744447 -176.381 689.045 -14.8928 17.264 -17.678 -1449.67 ENERGY: 3025300 6462.0848 12232.1808 5010.4922 231.9322 -113037.8898 1012.1919 1.5952 0.0000 35097.2469 -52990.1659 307.5002 -88087.4128 -52803.9418 308.8493 -12499.3531 -555.0526 457002.9501 -1.8487 -2.1876 SMD 3025400 -22.8637 -6.08826 -23.5629 0 0 -91.235 PRESSURE: 3025400 -11743.7 99.8724 179.761 99.8724 -12015.4 -48.5321 205.128 -57.493 -13986.8 GPRESSURE: 3025400 537.142 83.912 -3.01099 95.7644 334.083 124.697 292.618 111.649 -1776.87 PRESSAVG: 3025400 882.978 -128.036 -7.62095 -128.036 608.261 39.1793 15.5025 31.5059 -1405.54 GPRESSAVG: 3025400 872.906 -120.654 -9.04488 -131.424 622.688 39.5932 30.6026 34.5921 -1411.6 ENERGY: 3025400 6461.5792 12278.9031 4964.0478 256.8865 -113526.2407 1270.4807 1.8424 0.0000 35244.8594 -53047.6415 308.7935 -88292.5009 -52859.9587 309.0194 -12581.9548 -301.8803 456032.1629 28.5650 27.9965 SMD 3025500 -22.8278 -5.89097 -23.7589 0 0 -77.6873 PRESSURE: 3025500 -11388.7 -55.2231 -207.282 -55.2231 -10863.7 -275.405 -187.184 -287.985 -13280.9 GPRESSURE: 3025500 1212.05 -132.518 -117.125 21.2372 1258.59 -201.358 -282.714 -123.429 -828.686 PRESSAVG: 3025500 777.355 -8.34422 -28.3098 -8.34422 569.992 -87.5289 -6.72223 -99.0122 -1455.38 GPRESSAVG: 3025500 782.292 -14.4126 -20.584 -22.9619 566.782 -89.4202 -13.9512 -96.1064 -1454.75 ENERGY: 3025500 6342.4404 12307.2029 5003.5339 255.4199 -113664.7131 1477.7326 1.5054 0.0000 35372.2813 -52904.5968 309.9099 -88276.8781 -52714.2010 309.5489 -11844.4487 547.3194 455366.2763 -36.0108 -35.2265 SMD 3025600 -23.2767 -6.29174 -23.7416 0 0 -78.9565 PRESSURE: 3025600 -11547 -254.238 -192.362 -254.238 -11376.3 -140.908 -172.249 -151.195 -13987.6 GPRESSURE: 3025600 645.573 -238.025 -225.798 -138.103 496.188 -181.148 -114.861 -167.623 -1922.97 PRESSAVG: 3025600 693.508 -136.789 7.20372 -136.789 738.994 30.77 28.8329 19.1236 -1364.74 GPRESSAVG: 3025600 701.747 -137.746 -1.00735 -132.098 732.587 41.2144 32.6474 9.49896 -1376.08 ENERGY: 3025600 6493.5839 12098.5783 5016.4938 269.1418 -113352.7594 1238.0986 1.1038 0.0000 35408.8662 -52826.8930 310.2305 -88235.7592 -52639.5594 310.1003 -12303.6328 -260.4031 456909.1049 22.5883 19.4181 SMD 3025700 -22.9881 -5.72474 -23.7343 0 0 -79.5354 PRESSURE: 3025700 -11600.6 43.1865 -129.972 43.1865 -12009.4 -162.3 -110.234 -176.588 -13917.6 GPRESSURE: 3025700 435.037 -22.9166 58.444 27.1646 263.898 -11.712 100.958 -149.887 -1765.65 PRESSAVG: 3025700 710.7 -126.427 -79.3401 -126.427 707.523 -84.011 -57.4164 -93.3799 -1434.2 GPRESSAVG: 3025700 700.634 -122.201 -64.383 -118.935 705.831 -90.3295 -54.9266 -95.2209 -1417.96 ENERGY: 3025700 6528.1256 12302.9220 4937.7480 253.8820 -113299.7878 1123.2276 1.1060 0.0000 35231.1058 -52921.6709 308.6730 -88152.7766 -52736.0725 309.6793 -12509.2217 -355.5723 457164.2672 -5.3268 -3.8306 SMD 3025800 -22.8463 -5.76011 -23.3263 0 0 -107.948 PRESSURE: 3025800 -10872.8 -510.029 57.487 -510.029 -11300.3 -100.354 65.6878 -103.818 -12699.5 GPRESSURE: 3025800 1188.31 -232.88 -176.039 -294.587 828.227 -25.9133 -88.7067 -167.122 -543.807 PRESSAVG: 3025800 769.714 -121.345 -52.4498 -121.345 615.784 -94.4444 -39.6151 -105.939 -1317.7 GPRESSAVG: 3025800 768.697 -117.198 -69.8006 -128.037 629.309 -89.8769 -44.9936 -104.622 -1320.43 ENERGY: 3025800 6400.1147 12205.4585 4972.1376 244.1171 -113371.9827 1425.3961 0.5662 0.0000 35174.2140 -52949.9784 308.1746 -88124.1924 -52759.9706 309.4530 -11624.2072 490.9109 455694.5248 22.6009 25.8599 SMD 3025900 -23.0908 -6.03199 -23.6125 0 0 -88.1338 PRESSURE: 3025900 -11181.2 -305.728 -123.702 -305.728 -11681.5 -91.2716 -118.657 -91.2648 -13554.7 GPRESSURE: 3025900 818.386 -108.864 -6.23879 -179.299 299.166 67.3488 -143.971 -0.233169 -1524.9 PRESSAVG: 3025900 895.808 -140.962 20.0689 -140.962 539.787 -37.3792 29.2738 -38.8823 -1426.25 GPRESSAVG: 3025900 908.525 -143.36 18.4397 -137.41 526.694 -42.96 21.1454 -30.7048 -1428.27 ENERGY: 3025900 6336.4570 12241.9814 5012.5781 265.4488 -113103.2510 1084.1077 0.3050 0.0000 35217.6098 -52944.7632 308.5548 -88162.3730 -52759.7751 309.1230 -12139.0998 -135.7814 457463.3176 3.1146 2.3171 SMD 3026000 -23.1077 -6.20407 -23.8689 0 0 -70.3889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3026000 -11032.6 -100.111 -6.66479 -100.111 -11323.6 -261.425 -0.6416 -269.072 -13069.9 GPRESSURE: 3026000 1112.86 108.344 -103.54 -109.92 928.031 -77.4357 53.6154 49.7365 -1035.53 PRESSAVG: 3026000 754.573 -72.59 55.2218 -72.59 578.175 -32.0577 59.1722 -35.3304 -1305.1 GPRESSAVG: 3026000 753.54 -75.7671 50.5289 -76.1515 577.151 -34.4036 62.145 -35.9254 -1304.42 TIMING: 3026000 CPU: 70398.2, 0.023336/step Wall: 70398.2, 0.023336/step, 19.2782 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3026000 6451.0482 12195.9763 5006.8993 256.4044 -113524.9753 1393.4765 0.6112 0.0000 35253.0790 -52967.4804 308.8656 -88220.5594 -52784.5529 309.4799 -11808.6798 335.1208 456027.6348 9.2163 8.7578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3026000 WRITING COORDINATES TO DCD FILE AT STEP 3026000 WRITING COORDINATES TO RESTART FILE AT STEP 3026000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3026000 FINISHED WRITING RESTART VELOCITIES SMD 3026100 -23.31 -5.73792 -24.0614 0 0 -57.086 PRESSURE: 3026100 -11593.8 276.394 -135.148 276.394 -11828.5 -53.8965 -116.423 -60.0414 -13794.5 GPRESSURE: 3026100 640.249 225.417 -190.438 261.658 412.501 -231.325 -27.7515 195.403 -1504.05 PRESSAVG: 3026100 790.955 -65.8007 12.6612 -65.8007 529.217 -90.4139 30.979 -94.4695 -1304.77 GPRESSAVG: 3026100 783.627 -59.2323 26.3695 -71.3386 533.292 -94.9015 35.2883 -96.7001 -1306.77 ENERGY: 3026100 6388.1086 12176.4258 5020.0108 261.1690 -113374.2754 1207.4301 0.5325 0.0000 35370.2275 -52950.3710 309.8919 -88320.5985 -52757.3540 309.5449 -12405.5953 -150.4342 455427.9721 5.1334 3.3831 SMD 3026200 -22.8598 -6.03533 -23.8713 0 0 -70.3609 PRESSURE: 3026200 -12074.3 -218.04 220.136 -218.04 -11347 -7.22413 233.922 -16.4466 -14181.5 GPRESSURE: 3026200 577.225 -17.3806 150.328 -140.348 692.245 61.6801 268.249 48.2565 -1754.99 PRESSAVG: 3026200 764.615 -148.417 46.209 -148.417 502.22 67.7574 62.0637 62.9559 -1314.77 GPRESSAVG: 3026200 765.55 -147.183 43.4201 -148.274 500.672 78.4925 59.4386 68.619 -1314.02 ENERGY: 3026200 6374.1187 12280.4343 5044.4795 257.6866 -113413.4512 1285.6787 0.4900 0.0000 35140.4355 -53030.1280 307.8786 -88170.5634 -52846.5001 310.0762 -12534.2359 -161.8405 456006.5846 -15.9771 -15.9323 SMD 3026300 -22.3521 -6.0967 -23.9985 0 0 -61.5897 PRESSURE: 3026300 -11985.6 -5.13325 -225.849 -5.13325 -11734.7 -226.872 -223.637 -232.92 -13765.5 GPRESSURE: 3026300 589.748 46.2925 -271.112 164.317 407.101 -254.595 -82.0272 -5.01446 -1390.3 PRESSAVG: 3026300 809.457 -110.891 56.3587 -110.891 586.883 -56.1328 67.2972 -63.2354 -1261.75 GPRESSAVG: 3026300 819.7 -120.194 46.4755 -102.044 584.101 -66.7544 65.9146 -71.6231 -1270.48 ENERGY: 3026300 6367.6824 12304.8089 5070.4894 258.5669 -113448.1337 1249.4915 0.2452 0.0000 35213.6921 -52983.1572 308.5205 -88196.8493 -52788.8313 309.4219 -12495.2442 -131.1518 456517.1877 44.8625 44.4394 SMD 3026400 -22.238 -5.72289 -23.8767 0 0 -70.1251 PRESSURE: 3026400 -12227.5 -223.156 231.569 -223.156 -11783.4 -310.378 238.426 -329.184 -13602.7 GPRESSURE: 3026400 55.5448 -150.409 294.632 100.791 236.849 -215.661 268.105 -38.9704 -1588.14 PRESSAVG: 3026400 742.306 -83.3953 81.7188 -83.3953 547.263 -45.4429 83.4339 -58.4831 -1382.57 GPRESSAVG: 3026400 728.631 -73.6121 90.3408 -99.8699 543.992 -44.595 77.887 -59.8827 -1381.01 ENERGY: 3026400 6457.0674 12288.2367 4991.5113 246.0826 -113307.0280 1115.5604 0.8636 0.0000 35286.2502 -52921.4557 309.1562 -88207.7060 -52744.4314 309.7988 -12537.8528 -431.9140 456620.0907 -31.0016 -36.1297 SMD 3026500 -22.4639 -6.18955 -23.369 0 0 -105.472 PRESSURE: 3026500 -11190.2 204.997 184.01 204.997 -11876.7 -215.091 199.508 -229.414 -13687.1 GPRESSURE: 3026500 1019.35 98.1776 297.718 248.977 309.404 -201.862 355.011 43.9781 -1466.1 PRESSAVG: 3026500 803.484 42.7062 132.25 42.7062 519.817 -201.07 145.22 -217.134 -1314.29 GPRESSAVG: 3026500 803.988 40.1342 126.445 51.8444 527.01 -194.198 150.662 -212.504 -1311.89 ENERGY: 3026500 6322.9921 12242.0766 4977.8664 252.8497 -113404.7047 1319.0378 1.0852 0.0000 35382.3778 -52906.4192 309.9984 -88288.7970 -52728.2445 309.3900 -12251.3208 -45.7815 456423.9759 3.0054 6.3699 SMD 3026600 -22.4219 -6.14139 -23.6164 0 0 -88.3476 PRESSURE: 3026600 -10807.8 -54.4229 25.888 -54.4229 -11852.5 -432.61 45.4055 -448.6 -13554.4 GPRESSURE: 3026600 1103.24 16.0486 44.4773 6.22742 303.439 -233.825 -51.1653 -29.2966 -1357.04 PRESSAVG: 3026600 719.253 -38.5111 17.4174 -38.5111 522.871 -118.961 38.7291 -132.324 -1260.06 GPRESSAVG: 3026600 715.071 -54.1078 23.377 -56.5147 523.479 -127.372 46.0198 -132.468 -1256.18 ENERGY: 3026600 6423.3008 12112.7562 5002.6150 238.8509 -113125.0611 1094.2869 1.1093 0.0000 35345.0777 -52907.0644 309.6716 -88252.1421 -52722.8223 309.5381 -12071.5565 16.5465 456625.3808 -5.9793 -5.8778 SMD 3026700 -22.3592 -6.35853 -23.8428 0 0 -72.686 PRESSURE: 3026700 -11223.5 -233.984 210.023 -233.984 -11314.2 -440.583 216.878 -464.044 -13200 GPRESSURE: 3026700 767.162 -302.422 163.022 -154.787 759.118 -497.969 166.274 -189.519 -1229.47 PRESSAVG: 3026700 756.681 -126.659 43.7471 -126.659 533.206 -27.9971 57.3761 -46.5003 -1352.69 GPRESSAVG: 3026700 758.79 -114.5 44.4459 -117.242 531.473 -23.2596 39.155 -44.2886 -1359.48 ENERGY: 3026700 6389.5135 12150.0263 4999.9558 250.8896 -113149.0158 1113.8336 2.0743 0.0000 35246.2498 -52996.4732 308.8057 -88242.7229 -52812.7121 308.8327 -11912.5646 98.9360 456474.9287 -20.9349 -23.0737 SMD 3026800 -22.3846 -6.30762 -24.0394 0 0 -59.097 PRESSURE: 3026800 -11019.1 63.3619 -16.7604 63.3619 -11266.8 -2.93071 11.5088 -21.2523 -13594.9 GPRESSURE: 3026800 982.354 -110.399 -157.469 2.30541 708.808 -35.8328 82.1634 54.1455 -1381.9 PRESSAVG: 3026800 905.148 -132.553 73.8563 -132.553 502.945 -55.7086 89.8693 -77.6669 -1367.28 GPRESSAVG: 3026800 909.542 -131.907 71.3404 -119.812 506.625 -55.6189 97.3377 -84.8528 -1360.07 ENERGY: 3026800 6387.0451 12203.9953 5024.6307 263.9596 -113402.3000 1193.0047 2.8484 0.0000 35347.8899 -52978.9264 309.6962 -88326.8163 -52791.7529 309.5902 -11960.2948 103.0869 456725.1831 13.6047 18.6996 SMD 3026900 -22.2351 -6.52536 -24.2647 0 0 -43.5128 PRESSURE: 3026900 -11644.6 17.1285 -158.203 17.1285 -11771.4 -4.67437 -134.395 -26.0608 -13733.7 GPRESSURE: 3026900 510.059 -91.0972 -82.9188 -225.622 237.218 51.5688 -225.409 124.991 -1510.34 PRESSAVG: 3026900 890.078 -66.6569 -53.9323 -66.6569 534.527 -2.24888 -29.5255 -21.3791 -1325.15 GPRESSAVG: 3026900 892.036 -63.7202 -52.2785 -77.7102 525.683 -9.43009 -14.9193 -19.5345 -1320.69 ENERGY: 3026900 6424.7389 12190.9785 4968.1446 254.5554 -113245.3495 1171.3191 1.7175 0.0000 35370.5932 -52863.3023 309.8951 -88233.8955 -52674.3612 309.4747 -12383.2265 -254.3530 457036.2961 33.1535 32.3436 SMD 3027000 -22.1138 -6.5654 -24.5214 0 0 -25.7508 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3027000 -11507.5 -351.822 -214.818 -351.822 -11918 -37.2177 -198.732 -61.5531 -13121.7 GPRESSURE: 3027000 760.861 -303.598 -52.3156 -292.631 347.336 -140.401 -130.007 -50.8766 -962.237 PRESSAVG: 3027000 737.01 -92.6812 -40.3261 -92.6812 347.077 -65.7413 -20.1172 -90.135 -1157.61 GPRESSAVG: 3027000 737.551 -98.779 -36.6932 -84.2813 356.982 -62.6276 -22.0918 -89.5787 -1169.5 TIMING: 3027000 CPU: 70421.4, 0.0231812/step Wall: 70421.4, 0.0231812/step, 19.1438 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3027000 6413.0759 12198.0527 5032.8141 245.7078 -113262.2690 1271.8485 1.7018 0.0000 35196.8609 -52902.2074 308.3730 -88099.0683 -52720.0228 309.1066 -12182.3983 48.6533 457228.1936 -24.5081 -24.9876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3027000 WRITING COORDINATES TO DCD FILE AT STEP 3027000 WRITING COORDINATES TO RESTART FILE AT STEP 3027000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3027000 FINISHED WRITING RESTART VELOCITIES SMD 3027100 -22.1835 -6.42392 -24.5458 0 0 -24.1262 PRESSURE: 3027100 -11555.7 -312.923 45.2204 -312.923 -11913.8 -92.8118 73.2576 -99.3378 -13813.8 GPRESSURE: 3027100 643.54 29.0249 191.425 32.7713 202.747 21.0493 23.3817 -60.5746 -1625.12 PRESSAVG: 3027100 735.118 -117.076 33.2505 -117.076 494.997 -60.5781 53.4977 -74.9005 -1235.17 GPRESSAVG: 3027100 735.364 -101.779 30.1827 -124.377 501.688 -56.2442 47.3511 -77.5126 -1236.5 ENERGY: 3027100 6336.9236 12184.2286 5048.0079 248.2386 -113440.5896 1318.1229 1.1651 0.0000 35334.0710 -52969.8319 309.5752 -88303.9029 -52778.6412 309.4019 -12427.7684 -259.6094 457573.8671 -1.6860 0.1825 SMD 3027200 -22.3898 -6.03939 -24.2819 0 0 -42.5297 PRESSURE: 3027200 -11863.9 -161.629 272.658 -161.629 -12059 -18.7246 307.454 -23.2006 -14092.5 GPRESSURE: 3027200 219.344 16.3127 195.226 -21.6414 196.161 -360.504 403.766 -148.496 -1949.56 PRESSAVG: 3027200 747.242 -131.768 24.2292 -131.768 560.831 60.5155 57.1618 52.2186 -1255.78 GPRESSAVG: 3027200 747.652 -143.784 19.5208 -116.727 545.558 53.9231 55.437 53.6464 -1244.71 ENERGY: 3027200 6324.3567 12312.0713 4994.8694 235.6174 -113136.7117 1231.0942 1.6598 0.0000 35078.9852 -52958.0576 307.3403 -88037.0428 -52772.3858 309.0182 -12671.7951 -511.3523 458382.8187 17.4322 16.1658 SMD 3027300 -22.314 -5.8736 -23.9738 0 0 -64.004 PRESSURE: 3027300 -10530 -66.5727 -120.992 -66.5727 -10982.8 106.18 -101.824 99.7305 -12634.3 GPRESSURE: 3027300 1451.92 -39.8082 130.294 -132.31 1332.82 -0.913323 -99.1096 108.721 -552.328 PRESSAVG: 3027300 820.677 -39.7933 11.4584 -39.7933 527.554 -39.2525 38.635 -42.9084 -1264.77 GPRESSAVG: 3027300 814.072 -37.9063 18.5027 -45.8236 534.315 -35.0521 33.696 -47.9036 -1270.44 ENERGY: 3027300 6317.2287 12363.9088 5054.9992 226.7737 -113247.1094 1410.9172 0.9033 0.0000 34922.9942 -52949.3843 305.9736 -87872.3785 -52767.7296 308.2357 -11382.3733 744.1379 457194.9301 27.8201 25.9827 SMD 3027400 -22.238 -6.09079 -23.947 0 0 -65.9381 PRESSURE: 3027400 -10898.9 89.2598 -344.951 89.2598 -11784.8 -27.3567 -335.081 -30.6546 -13425 GPRESSURE: 3027400 952.111 -18.3581 -256.74 -4.12617 378.987 -124.297 -68.5167 83.6534 -1358.93 PRESSAVG: 3027400 819.974 -61.702 -41.6283 -61.702 630.819 -107.951 -27.2891 -116.683 -1528.77 GPRESSAVG: 3027400 819.803 -63.6414 -45.4959 -69.513 634.207 -95.9917 -20.154 -118.349 -1528.08 ENERGY: 3027400 6382.9103 12219.0582 4994.8459 260.4670 -113318.2300 1278.5045 0.5890 0.0000 35198.8239 -52983.0312 308.3902 -88181.8550 -52798.0352 308.7056 -12036.2415 -9.2761 457004.6678 -25.9931 -24.6899 SMD 3027500 -21.9831 -5.79942 -24.0261 0 0 -60.5076 PRESSURE: 3027500 -10947.1 7.48894 435.132 7.48894 -12000.4 323.152 445.367 317.761 -13202.8 GPRESSURE: 3027500 1067.86 -54.9805 418.187 -35.2213 531.601 210.787 109.174 303.011 -990.338 PRESSAVG: 3027500 942.669 -0.481399 74.5856 -0.481399 334.715 4.2431 84.4448 1.52271 -1357.37 GPRESSAVG: 3027500 939.563 2.48912 78.6532 6.2039 337.971 -19.3333 84.8005 15.367 -1358.21 ENERGY: 3027500 6383.9789 12360.1648 4936.4754 255.1926 -113251.4208 1197.3634 0.4255 0.0000 35139.9965 -52977.8236 307.8748 -88117.8202 -52796.7075 309.1477 -12050.0956 203.0406 456802.1859 -26.6613 -26.8903 SMD 3027600 -21.721 -5.97749 -23.9431 0 0 -66.3486 PRESSURE: 3027600 -11635.1 -430.688 270.188 -430.688 -11975.9 327.334 281.676 316.019 -14454.6 GPRESSURE: 3027600 445.357 -130.683 190.529 -304.686 312.826 319.334 22.8355 224.886 -2021.45 PRESSAVG: 3027600 891.917 -109.423 40.4948 -109.423 459.567 77.5236 47.8881 67.1029 -1426.42 GPRESSAVG: 3027600 900.301 -110.068 47.8546 -112.24 455.113 83.3207 37.1956 57.462 -1425 ENERGY: 3027600 6368.8110 12317.4649 5021.0128 267.5893 -113220.7159 1093.0927 0.4903 0.0000 35206.3348 -52945.9202 308.4560 -88152.2550 -52759.8671 310.1806 -12688.5200 -421.0902 457698.0484 -24.9792 -23.1953 SMD 3027700 -22.0907 -6.30257 -24.3999 0 0 -34.6763 PRESSURE: 3027700 -11596.9 -164.668 20.9724 -164.668 -12042.7 -79.676 25.8712 -95.9896 -14219.4 GPRESSURE: 3027700 353.974 -106.32 -88.1843 -13.6942 251.608 -233.311 -18.4538 -56.6258 -1776.97 PRESSAVG: 3027700 895.459 -157.944 105.26 -157.944 659.276 65.2997 110.551 52.011 -1438.34 GPRESSAVG: 3027700 884.636 -162.652 93.6802 -158.06 657.409 64.367 117.947 60.1592 -1436.08 ENERGY: 3027700 6442.4440 12187.4890 4958.4915 249.4142 -113351.7738 1155.8485 1.4781 0.0000 35314.3017 -53042.3068 309.4019 -88356.6085 -52855.2429 309.4033 -12619.6651 -390.4634 457578.5552 38.7984 35.3225 SMD 3027800 -22.6335 -6.40815 -24.5807 0 0 -22.1822 PRESSURE: 3027800 -10036.9 -49.5508 185.926 -49.5508 -10995.4 -105.647 181.931 -120.937 -13472.4 GPRESSURE: 3027800 1646.63 23.558 17.6205 206.503 1232.57 -9.60185 -5.17044 -27.2874 -1034.28 PRESSAVG: 3027800 815.405 -74.9943 132.812 -74.9943 542.044 60.5741 130.171 43.7833 -1335.01 GPRESSAVG: 3027800 816.593 -77.2896 136.093 -70.3597 541.836 66.4541 127.434 47.0061 -1336.31 ENERGY: 3027800 6321.0496 12160.5699 5049.9549 248.6896 -113427.0224 1416.3321 0.7057 0.0000 35145.5228 -53084.1977 307.9232 -88229.7205 -52897.9208 308.6561 -11501.5783 614.9738 456589.3111 7.4800 7.3726 SMD 3027900 -23.354 -6.41684 -24.37 0 0 -36.8914 PRESSURE: 3027900 -10914.1 165.379 358.832 165.379 -11826.4 31.322 359.126 16.015 -13815.7 GPRESSURE: 3027900 1156.33 277.375 242.156 267.734 434.866 178.413 285.411 8.74443 -1282.31 PRESSAVG: 3027900 792.48 -53.4998 130.449 -53.4998 641.363 20.3304 129.015 9.02382 -1508.3 GPRESSAVG: 3027900 798.67 -47.2155 129.002 -60.9138 641.209 23.7637 133.129 4.54655 -1505.66 ENERGY: 3027900 6364.4669 12313.5350 4985.8993 231.2853 -113377.2733 1211.1280 1.3966 0.0000 35193.7026 -53075.8596 308.3453 -88269.5622 -52889.8728 308.6073 -12185.4275 102.9608 456437.5649 -24.8193 -21.9274 SMD 3028000 -23.6623 -6.56645 -24.8846 0 0 -1.20717 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3028000 -11836.8 -209.358 386.302 -209.358 -12494.2 -108.005 381.599 -112.564 -14161.3 GPRESSURE: 3028000 261.238 -190.628 347.924 -281.352 -250.218 232.414 339.392 -109.01 -2038.79 PRESSAVG: 3028000 808.069 -37.4487 188.074 -37.4487 447.76 48.5153 185.179 39.9376 -1221.56 GPRESSAVG: 3028000 806.367 -41.2147 197.691 -40.4446 447.767 41.2002 184.937 36.9965 -1229.85 TIMING: 3028000 CPU: 70444.7, 0.0233238/step Wall: 70444.7, 0.0233238/step, 19.2551 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3028000 6438.9775 12385.4960 4975.2954 246.0133 -113260.5345 1133.7950 0.5082 0.0000 35025.6413 -53054.8077 306.8729 -88080.4491 -52872.3631 308.9701 -12830.7646 -675.9225 458217.0576 11.4228 8.0944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3028000 WRITING COORDINATES TO DCD FILE AT STEP 3028000 WRITING COORDINATES TO RESTART FILE AT STEP 3028000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3028000 FINISHED WRITING RESTART VELOCITIES SMD 3028100 -23.1901 -6.535 -24.7966 0 0 -7.39013 PRESSURE: 3028100 -10887.2 45.0587 357.55 45.0587 -12045.6 64.656 361.066 54.1269 -13535.3 GPRESSURE: 3028100 1013.77 -131.645 398.842 -55.1282 649.362 64.4177 197.654 154.183 -1382.21 PRESSAVG: 3028100 887.151 -44.7194 166.506 -44.7194 448.607 49.4357 164.359 41.7948 -1284.75 GPRESSAVG: 3028100 884.992 -47.9798 155.645 -41.1798 443.17 56.634 158.349 42.167 -1281.75 ENERGY: 3028100 6456.4552 12314.7041 4937.6868 228.9317 -113576.8924 1312.0857 0.6165 0.0000 35339.0602 -52987.3522 309.6189 -88326.4124 -52807.4297 309.4366 -12156.0687 93.6387 457459.6727 17.0036 15.4692 SMD 3028200 -23.0269 -6.35027 -24.5592 0 0 -23.9534 PRESSURE: 3028200 -11827.6 180.575 -50.1853 180.575 -11625.6 -40.957 -46.2737 -49.6333 -13990.2 GPRESSURE: 3028200 124.878 -30.1844 -131.408 -166.461 421.123 -41.2425 159.034 -123.472 -1719.94 PRESSAVG: 3028200 668.871 -55.2728 74.3045 -55.2728 551.171 74.5938 78.4241 64.5742 -1301.71 GPRESSAVG: 3028200 668.878 -49.7695 76.5738 -47.4395 555.595 71.3918 73.8619 57.1751 -1301.44 ENERGY: 3028200 6372.0420 12281.3323 4959.3963 276.4373 -113017.2635 994.8470 0.3547 0.0000 35166.3976 -52966.4561 308.1061 -88132.8537 -52783.5763 308.7641 -12481.1477 -391.3129 458188.8169 -27.2240 -25.6565 LDB: ============= START OF LOAD BALANCING ============== 70493.8 LDB: ============== END OF LOAD BALANCING =============== 70493.8 SMD 3028300 -22.9369 -6.15301 -23.8701 0 0 -71.9042 PRESSURE: 3028300 -11143.7 -165.328 -266.514 -165.328 -11278 76.5432 -263.008 73.76 -13131.9 GPRESSURE: 3028300 1180.64 -249.039 -210.481 -188.061 854.823 52.9034 -265.422 -114.848 -623.375 PRESSAVG: 3028300 572.385 -182.054 45.6056 -182.054 616.09 6.40829 52.5532 -0.808239 -1159.39 GPRESSAVG: 3028300 579.452 -180.277 40.7493 -189.279 615.036 3.21157 65.445 1.05432 -1161.1 ENERGY: 3028300 6410.8717 12188.1277 5027.0096 250.1748 -113438.1736 1326.6119 0.5218 0.0000 35304.8942 -52929.9618 309.3195 -88234.8560 -52744.2682 309.1506 -11851.1965 470.6945 455477.6554 9.6947 11.1310 LDB: ============= START OF LOAD BALANCING ============== 70496.2 LDB: TIME 70496.2 LOAD: AVG 1.55797 MAX 1.62599 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27449 LDB: TIME 70496.2 LOAD: AVG 1.55797 MAX 1.62599 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27449 LDB: ============== END OF LOAD BALANCING =============== 70496.2 SMD 3028400 -22.5915 -6.04537 -23.4999 0 0 -97.6968 PRESSURE: 3028400 -11488.9 -121.896 327.385 -121.896 -11568.3 441.051 327.242 437.396 -14076.9 GPRESSURE: 3028400 1030.39 -208.635 144.051 -90.2907 628.555 264.694 323.531 20.3173 -1301.04 PRESSAVG: 3028400 738.023 -127.2 37.0218 -127.2 625.989 1.2916 39.7371 -1.44856 -1385.32 GPRESSAVG: 3028400 739.506 -127.029 37.8338 -121.247 623.198 8.0498 36.8389 2.30713 -1380 ENERGY: 3028400 6447.1103 12255.0630 5031.7721 256.5882 -113298.8596 1239.5378 0.7971 0.0000 35040.5484 -53027.4427 307.0035 -88067.9911 -52846.8433 308.8454 -12378.0449 119.3020 456126.8629 -7.1039 -5.7648 SMD 3028500 -22.5332 -6.4089 -23.554 0 0 -94.0032 PRESSURE: 3028500 -11687.8 2.31947 145.648 2.31947 -12106.1 -104.777 143.902 -99.9466 -13835.1 GPRESSURE: 3028500 633.202 -191.225 40.3997 -27.416 119.921 -7.08848 9.84997 94.6262 -1498.1 PRESSAVG: 3028500 778.183 -10.8204 129.176 -10.8204 520.075 49.8522 129.147 52.209 -1274.43 GPRESSAVG: 3028500 773.613 -17.6731 132.923 -8.3654 529.66 49.843 122.695 56.6374 -1279.24 ENERGY: 3028500 6437.3935 12143.4443 5014.2430 252.4668 -113318.6451 1269.1612 0.6341 0.0000 35192.7061 -53008.5961 308.3366 -88201.3022 -52816.7814 308.8798 -12542.9887 -248.3267 455815.9100 7.9428 8.0103 SMD 3028600 -22.1002 -6.11732 -24.045 0 0 -59.9609 PRESSURE: 3028600 -11498.8 -419.06 717.898 -419.06 -11238.7 273.045 722.378 281.348 -13793.8 GPRESSURE: 3028600 927.091 -134.258 192.784 -383.272 711.991 328.674 380.004 217.151 -1670.19 PRESSAVG: 3028600 806.596 -150.411 195 -150.411 603.741 42.6086 198.101 48.2918 -1315.63 GPRESSAVG: 3028600 806.567 -139.871 196.485 -153.809 590.331 41.4906 196.909 45.0278 -1319.17 ENERGY: 3028600 6378.5315 12200.7393 5008.5533 239.2790 -113209.8115 1105.7715 1.9173 0.0000 35336.2423 -52938.7773 309.5942 -88275.0196 -52748.3775 309.2358 -12177.0749 -10.3701 456035.9620 31.5689 25.9099 SMD 3028700 -22.949 -6.41662 -24.348 0 0 -38.9789 PRESSURE: 3028700 -11705.6 -290.08 443.8 -290.08 -11600.4 -139.761 447.91 -146.844 -13404.1 GPRESSURE: 3028700 807.07 -113.819 127.058 -142.422 668.581 -98.3147 66.7155 95.218 -1149.64 PRESSAVG: 3028700 790.589 -92.3632 294.989 -92.3632 483.975 90.2246 300.947 92.9394 -1296.39 GPRESSAVG: 3028700 796.806 -84.2604 294.104 -92.2366 497.266 90.6445 312.089 91.2809 -1297.59 ENERGY: 3028700 6361.1285 12283.2541 5017.8263 239.6767 -113488.9239 1287.3099 1.0970 0.0000 35404.5440 -52894.0875 310.1926 -88298.6315 -52701.2105 309.5287 -12236.6850 108.6716 454885.6907 -7.2746 -1.1712 SMD 3028800 -22.9392 -6.89013 -24.9029 0 0 -0.496691 PRESSURE: 3028800 -11514.2 -112.452 142.433 -112.452 -11112.6 -281.267 138.928 -283.032 -13165.1 GPRESSURE: 3028800 887.506 70.9245 94.6692 -35.1142 1008.49 -112.532 -46.8998 -21.0623 -917.864 PRESSAVG: 3028800 781.696 -75.4179 239.152 -75.4179 545.095 -209.087 238.931 -212.645 -1344.58 GPRESSAVG: 3028800 775.778 -80.3121 235.827 -88.725 538.988 -206.394 239.408 -208.435 -1340.15 ENERGY: 3028800 6409.2321 12250.7983 5030.9165 250.9475 -113460.4799 1405.8885 1.1374 0.0000 35188.2883 -52923.2714 308.2979 -88111.5597 -52739.6502 310.0949 -11930.6405 326.0447 454974.8364 -5.9287 -8.4630 SMD 3028900 -23.0987 -7.1142 -25.1311 0 -0 15.2936 PRESSURE: 3028900 -11854.2 -208.186 264.607 -208.186 -11316.3 -412.515 265.273 -407.94 -13571.2 GPRESSURE: 3028900 682.538 -50.6294 114.214 -96.131 708.351 -182.715 185.805 -87.9943 -1454.2 PRESSAVG: 3028900 717.918 -101.363 50.2275 -101.363 557.135 13.4475 46.6656 14.3892 -1280.4 GPRESSAVG: 3028900 719.646 -112.864 42.6489 -94.7207 551.274 9.67575 46.956 19.6995 -1285.67 ENERGY: 3028900 6323.2474 12350.8430 5047.5673 243.8642 -113312.2849 1226.3473 0.5506 0.0000 35257.8237 -52862.0413 308.9071 -88119.8650 -52672.9887 309.4663 -12247.2309 -21.1042 455312.4534 -1.7825 -4.9169 SMD 3029000 -23.3246 -6.69827 -24.5298 0 0 -26.5532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3029000 -10804.2 -286.829 -49.4861 -286.829 -11739.8 60.311 -55.1368 65.9596 -13493.2 GPRESSURE: 3029000 1367.51 -256.091 132.518 -180.743 885.666 -69.3647 -62.985 152.356 -1017.29 PRESSAVG: 3029000 763.643 -219.563 87.3513 -219.563 526.953 -23.53 88.0134 -15.7752 -1392.95 GPRESSAVG: 3029000 757.973 -202.091 105.848 -223.905 546.01 -11.587 77.8102 -32.5881 -1388.8 TIMING: 3029000 CPU: 70468.2, 0.0234549/step Wall: 70468.2, 0.0234549/step, 19.3568 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3029000 6419.5959 12297.1763 5015.5744 265.8589 -113503.9470 1522.4553 1.0790 0.0000 35153.9344 -52828.2729 307.9969 -87982.2073 -52645.9369 309.5775 -12012.4073 411.9637 454072.7994 -34.1186 -28.2721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3029000 WRITING COORDINATES TO DCD FILE AT STEP 3029000 WRITING COORDINATES TO RESTART FILE AT STEP 3029000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3029000 FINISHED WRITING RESTART VELOCITIES SMD 3029100 -23.6297 -6.48977 -24.0702 0 0 -58.5589 PRESSURE: 3029100 -11466.3 -466.657 18.4293 -466.657 -11695 -32.6364 14.3931 -31.3736 -12559.4 GPRESSURE: 3029100 659.339 -209.537 25.0096 -412.89 613.486 26.6172 19.9167 109.468 -337.069 PRESSAVG: 3029100 837.978 -231.287 86.0291 -231.287 557.838 -77.0648 84.5323 -74.1261 -1353.37 GPRESSAVG: 3029100 845.976 -249.186 77.0537 -211.971 539.383 -85.066 100.123 -66.9289 -1350.86 ENERGY: 3029100 6417.7827 12178.9873 4994.5040 250.3503 -113676.9362 1472.2897 0.8196 0.0000 35523.8376 -52838.3650 311.2378 -88362.2026 -52648.8062 310.1861 -11906.9164 311.9185 454696.4969 14.1502 11.4992 SMD 3029200 -23.4346 -6.19844 -24.6252 0 0 -20.0667 PRESSURE: 3029200 -11596.4 -278.56 361.951 -278.56 -11641.7 -201.248 360.968 -198.685 -13707.8 GPRESSURE: 3029200 609.303 -144.926 400.565 -38.7935 589.036 -323.728 204.793 -265.291 -1540.02 PRESSAVG: 3029200 666.036 -157.875 215.429 -157.875 542.673 41.4852 215.946 41.7182 -1287.94 GPRESSAVG: 3029200 668.286 -152.795 212.646 -166.463 547.814 47.8025 193.816 37.5261 -1297.34 ENERGY: 3029200 6393.4817 12375.7996 5018.7103 257.8443 -113077.1242 1119.3341 0.7708 0.0000 35090.5852 -52820.5982 307.4419 -87911.1834 -52633.4855 309.6152 -12315.3124 -113.8930 455688.6671 -26.4117 -27.0812 SMD 3029300 -23.4535 -6.35767 -23.8864 0 0 -71.4686 PRESSURE: 3029300 -11182.1 -271.839 93.4974 -271.839 -11366.1 64.4854 95.164 68.539 -13601.9 GPRESSURE: 3029300 1127.41 -173.796 255.499 -259.755 721.591 -80.5804 -49.0754 47.4986 -1235.72 PRESSAVG: 3029300 881.972 -180.511 129.785 -180.511 544.199 -2.76086 133.546 2.10178 -1500.79 GPRESSAVG: 3029300 885.107 -168.659 137.413 -189.407 536.872 -0.438997 143.349 6.13174 -1489.46 ENERGY: 3029300 6394.2609 12243.0281 5030.8438 247.3944 -113646.6407 1546.2827 0.4685 0.0000 35418.7842 -52765.5781 310.3174 -88184.3623 -52576.7579 309.6762 -12050.0393 204.4258 454352.4789 -24.8715 -22.4936 SMD 3029400 -23.3256 -6.54171 -23.7896 0 0 -78.2592 PRESSURE: 3029400 -11313.9 -193.761 299.067 -193.761 -12009.1 -10.1543 306.701 -6.15954 -12991.3 GPRESSURE: 3029400 662.715 -271.756 132.955 -182.433 245.837 82.8543 160.486 -67.8829 -1248.48 PRESSAVG: 3029400 812.457 -151.299 79.9642 -151.299 477.223 19.9626 88.4711 23.1964 -1230.57 GPRESSAVG: 3029400 799.439 -176.398 69.7825 -140.451 483.179 13.7166 99.5711 23.4419 -1239.18 ENERGY: 3029400 6368.5112 12345.1587 5016.6488 253.8401 -113003.9504 996.8488 0.7992 0.0000 35223.4695 -52798.6741 308.6061 -88022.1436 -52613.2358 310.2573 -12104.7716 -113.3103 455900.6347 19.7043 14.4785 SMD 3029500 -23.102 -6.44313 -24.3753 0 0 -37.6377 PRESSURE: 3029500 -11775.1 -377.095 622.055 -377.095 -12150 -202.88 637.117 -200.556 -13691.3 GPRESSURE: 3029500 552.748 -136.301 320.648 -113.61 274.084 57.1199 389.004 -135.181 -1423.76 PRESSAVG: 3029500 814.977 -197.472 169.256 -197.472 533.921 43.8199 183.198 46.5007 -1251.09 GPRESSAVG: 3029500 826.305 -182.089 173.119 -200.35 539.656 38.4363 182.59 49.4968 -1252.72 ENERGY: 3029500 6458.9554 12277.3521 5032.9447 261.5166 -113367.3085 1132.4980 0.9728 0.0000 35346.1311 -52856.9378 309.6808 -88203.0690 -52669.6952 309.7318 -12538.8238 -198.9745 454908.4783 32.6023 37.7466 SMD 3029600 -23.5021 -6.33727 -24.2861 0 0 -43.9007 PRESSURE: 3029600 -11168.7 -412.146 30.1338 -412.146 -11378.3 321.144 37.8007 329.562 -13613.5 GPRESSURE: 3029600 874.614 -205.993 -37.9268 -153.548 822.864 282.428 -19.9088 368.324 -1432.7 PRESSAVG: 3029600 860.117 -142.714 139.163 -142.714 458.831 -57.7215 151.695 -53.3149 -1291.28 GPRESSAVG: 3029600 849.305 -142.49 147.587 -139.332 448.923 -57.5934 149.2 -44.6124 -1284.91 ENERGY: 3029600 6364.5453 12340.6793 5041.0403 235.8429 -113199.6543 1177.0750 0.4722 0.0000 35185.8233 -52854.1759 308.2763 -88039.9993 -52668.9069 309.8261 -12053.4900 88.2588 455337.2815 9.2221 4.4401 SMD 3029700 -23.5244 -6.4832 -24.1434 0 0 -53.8865 PRESSURE: 3029700 -10631.2 -406.527 11.2698 -406.527 -12183.9 261.427 20.936 272.315 -13527.7 GPRESSURE: 3029700 1332.08 -347.945 -24.2001 -312.018 374.687 193.934 40.5326 74.1745 -1334.22 PRESSAVG: 3029700 858.42 -268.028 154.171 -268.028 384.8 33.3357 163.654 44.3945 -1269.15 GPRESSAVG: 3029700 859.715 -261.951 144.856 -273.392 394.683 34.1087 163.488 28.1562 -1269.34 ENERGY: 3029700 6404.0929 12251.7422 5013.3546 251.6459 -113554.2499 1336.1702 0.8643 0.0000 35399.0056 -52897.3743 310.1441 -88296.3798 -52712.7709 309.3488 -12114.2732 124.1842 455775.0000 -8.6444 -4.9801 SMD 3029800 -23.5854 -6.60916 -24.0599 0 0 -59.7572 PRESSURE: 3029800 -11443.6 -359.737 185.031 -359.737 -12399.2 -277.528 195.176 -266.642 -13584.3 GPRESSURE: 3029800 628.831 -222.113 144.088 -361.654 -93.3532 -114.192 222.704 -148.089 -1623.24 PRESSAVG: 3029800 915.76 -158.096 33.3461 -158.096 338.763 73.5427 46.0822 85.4383 -1186.88 GPRESSAVG: 3029800 914.597 -169.173 30.5648 -151.027 334.892 74.0863 42.5241 94.7564 -1187.91 ENERGY: 3029800 6467.4807 12406.9223 4985.5472 244.0575 -113204.6866 997.8327 0.9095 0.0000 35243.1277 -52858.8089 308.7784 -88101.9366 -52676.5198 310.1756 -12475.6661 -362.5878 456567.9026 22.5486 20.5265 SMD 3029900 -23.568 -6.87299 -24.1545 0 0 -53.2528 PRESSURE: 3029900 -11508.2 -286.071 251.147 -286.071 -11565.5 -151.488 254.036 -151.524 -13382.2 GPRESSURE: 3029900 827.903 -155.757 82.2984 -106.962 606.129 -87.1006 119.68 -44.4562 -1437.36 PRESSAVG: 3029900 805.829 -259.076 64.8691 -259.076 358.095 -64.7121 73.4986 -57.6518 -1308.47 GPRESSAVG: 3029900 810.839 -252.717 67.0133 -267.992 355.41 -58.9686 80.1689 -57.8645 -1310.31 ENERGY: 3029900 6426.0993 12305.4080 5033.5632 238.9939 -113480.7564 1218.6181 1.0302 0.0000 35430.1058 -52826.9379 310.4166 -88257.0437 -52641.3714 311.0283 -12151.9679 -1.1099 455551.4546 -48.1811 -48.0190 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3030000 -23.3975 -6.76699 -24.2997 0 0 -43.2383 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3030000 -11193.6 -442.875 50.0407 -442.875 -11686.6 -219.817 54.4968 -218.069 -13061.5 GPRESSURE: 3030000 1145.15 -168.587 -137.719 -182.073 864.11 -147.009 -45.9507 -21.9927 -963.382 PRESSAVG: 3030000 861.049 -190.791 116.874 -190.791 440.091 -10.5869 117.735 -8.55531 -1332.48 GPRESSAVG: 3030000 861.844 -191.619 118.657 -194.932 444.497 -4.57112 113.473 -12.9215 -1331.74 TIMING: 3030000 CPU: 70491.5, 0.023298/step Wall: 70491.5, 0.023298/step, 19.2208 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030000 6435.5325 12283.2240 5046.9014 237.4248 -113701.8911 1337.8152 1.0260 0.0000 35554.4966 -52805.4704 311.5064 -88359.9671 -52614.4288 310.9909 -11980.5486 348.6273 454707.3923 -10.4455 -8.4676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3030000 WRITING COORDINATES TO DCD FILE AT STEP 3030000 WRITING COORDINATES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART VELOCITIES SMD 3030100 -23.2806 -6.50639 -24.5148 0 0 -28.3623 PRESSURE: 3030100 -11593.6 -435.61 351.748 -435.61 -12540 449.582 367.041 458.251 -13616.2 GPRESSURE: 3030100 413.081 -242.286 151.742 -224.096 -104.711 374.585 221.889 444.192 -1506.97 PRESSAVG: 3030100 904.791 -219.671 93.8617 -219.671 443.459 124.677 102.612 125.389 -1351.04 GPRESSAVG: 3030100 897.914 -217.678 96.7537 -208.128 438.819 122.36 97.8339 134.15 -1350.04 ENERGY: 3030100 6473.5108 12191.1442 5014.2626 248.3946 -113326.6552 1055.4546 0.9119 0.0000 35482.2987 -52860.6778 310.8738 -88342.9765 -52670.9109 311.7418 -12583.2789 -399.5317 455250.9469 -0.9295 -4.4342 SMD 3030200 -23.1462 -6.66079 -24.3646 0 0 -38.8693 PRESSURE: 3030200 -11214 -284.301 11.3753 -284.301 -11531 491.292 29.727 510.07 -13587.2 GPRESSURE: 3030200 774.675 -155.143 88.369 -271.664 668.17 313.819 316.704 210.614 -1221.88 PRESSAVG: 3030200 771.572 -142.637 31.5252 -142.637 442.141 93.827 49.4456 109.418 -1336.47 GPRESSAVG: 3030200 776.165 -144.394 27.4618 -146.716 440.686 87.6112 49.6856 104.628 -1335.08 ENERGY: 3030200 6294.9634 12364.9457 4984.6097 229.7318 -113248.3538 1075.1421 1.8328 0.0000 35377.4244 -52919.7039 309.9550 -88297.1282 -52736.3431 309.8292 -12110.7398 73.6564 455298.8604 -40.9176 -39.4099 SMD 3030300 -22.6588 -6.67349 -24.4163 0 0 -35.3453 PRESSURE: 3030300 -12076.4 -588.928 179.091 -588.928 -11817.6 -45.2115 178.709 -32.072 -13856.5 GPRESSURE: 3030300 307.862 -253.097 118.417 -529.123 417.114 -140.383 184.31 -82.8534 -1478.61 PRESSAVG: 3030300 653.258 -260.804 60.153 -260.804 682.704 110.122 66.4914 126.208 -1279.55 GPRESSAVG: 3030300 656.073 -255.867 57.1765 -251.76 687.422 102.596 62.6214 122.052 -1279.32 ENERGY: 3030300 6419.1991 12393.5996 5041.4391 261.9065 -113448.6156 1126.5272 1.3513 0.0000 35160.5548 -53044.0379 308.0549 -88204.5927 -52847.2152 309.6881 -12583.4864 -251.2102 456332.5990 18.8044 21.3904 SMD 3030400 -22.6468 -6.59244 -24.7191 0 0 -14.3751 PRESSURE: 3030400 -11754.9 -409.832 249.218 -409.832 -12037.7 154.571 250.949 167.143 -14017.4 GPRESSURE: 3030400 405.832 -185.755 225.027 -241.746 475.647 240.79 27.2792 -61.2837 -1458.86 PRESSAVG: 3030400 622.356 -193.622 84.06 -193.622 609.903 -44.4819 83.0315 -32.6726 -1303.59 GPRESSAVG: 3030400 616.35 -195.458 80.8543 -208.918 612.134 -43.1449 90.0507 -26.534 -1304.78 ENERGY: 3030400 6493.8560 12059.5867 4981.1764 238.6181 -113459.5002 1194.3982 1.7063 0.0000 35390.6704 -53099.4881 310.0710 -88490.1586 -52909.7590 309.9964 -12603.3196 -192.4595 455598.1898 -23.7779 -25.4318 SMD 3030500 -22.5615 -6.9541 -24.8987 0 0 -1.96589 PRESSURE: 3030500 -10760.1 -456.05 145.349 -456.05 -10923.4 194.615 141.346 208.044 -13053.9 GPRESSURE: 3030500 1425.52 -171.253 193.094 -211.281 1430.89 -72.4464 63.5618 137.082 -723.277 PRESSAVG: 3030500 753.967 -204.118 7.47912 -204.118 591.749 27.5517 10.3733 42.7082 -1285.52 GPRESSAVG: 3030500 754.503 -206.25 23.0713 -198.968 586.958 32.012 -3.06081 38.7608 -1290.89 ENERGY: 3030500 6356.1132 12225.2280 5004.0704 233.3833 -113463.0453 1295.1380 0.8518 0.0000 35283.4286 -53064.8320 309.1315 -88348.2606 -52877.8374 309.2695 -11579.1194 711.0448 454851.9967 20.0659 16.8558 SMD 3030600 -22.6008 -6.72706 -25.0196 0 -0 6.36483 PRESSURE: 3030600 -11194.9 -379.49 -203.425 -379.49 -11357.4 -7.5552 -196.909 9.68484 -13286.3 GPRESSURE: 3030600 816.1 -329.865 -137.232 28.6487 873.991 4.86828 -262.747 111.359 -925.541 PRESSAVG: 3030600 632.632 -157 64.1717 -157 585.747 27.9786 62.7747 42.3453 -1216.74 GPRESSAVG: 3030600 634.328 -162.491 54.7214 -152.006 582.843 34.2755 67.1697 42.5771 -1218.14 ENERGY: 3030600 6371.0984 12245.0314 5058.1872 247.2746 -113634.7244 1457.3337 1.9423 0.0000 35184.3779 -53069.4789 308.2636 -88253.8568 -52882.5241 309.2146 -11946.2001 254.8497 454813.5503 0.5460 -0.3240 SMD 3030700 -22.6883 -6.6134 -24.7957 0 0 -9.26161 PRESSURE: 3030700 -10776.8 -237.329 395.191 -237.329 -11416.6 11.1309 407.964 30.7608 -13701.6 GPRESSURE: 3030700 1140.5 -174.538 255.535 20.0488 751.708 -14.3885 296.893 82.868 -1372.32 PRESSAVG: 3030700 841.092 -186.623 27.5281 -186.623 538.817 -25.951 34.9465 -7.84837 -1297.36 GPRESSAVG: 3030700 834.307 -177.764 29.2098 -189.21 537.894 -37.2878 38.7314 0.441485 -1291.21 ENERGY: 3030700 6406.9977 12194.4070 5046.5243 258.0959 -113597.5411 1336.7367 2.4163 0.0000 35398.9808 -52953.3825 310.1439 -88352.3632 -52772.0625 309.3188 -11965.0031 173.2979 453892.3502 27.5172 26.9980 SMD 3030800 -22.8021 -6.28991 -24.3515 0 0 -40.1967 PRESSURE: 3030800 -11015 5.25205 416.657 5.25205 -10808.7 105.814 429.248 115.645 -13800.4 GPRESSURE: 3030800 1056.78 23.4135 96.082 127.797 1186.4 101.448 35.8883 221.73 -1344.92 PRESSAVG: 3030800 821.339 -111.036 174.347 -111.036 533.171 80.3369 183.784 92.9904 -1301 GPRESSAVG: 3030800 826.205 -124.854 170.92 -110.242 535.26 82.5935 182.189 86.4676 -1298.74 ENERGY: 3030800 6331.6903 12401.5536 5037.3388 253.6597 -113745.5588 1505.2168 2.1290 0.0000 35346.7509 -52867.2198 309.6862 -88213.9707 -52682.1981 310.4974 -11874.7181 299.4214 454926.4279 17.8358 20.9070 SMD 3030900 -22.6868 -5.95106 -23.9719 0 0 -66.6358 PRESSURE: 3030900 -11143.3 -236.448 163.64 -236.448 -11374.9 402.792 182.403 405.014 -13708.4 GPRESSURE: 3030900 1030.11 -106.357 -82.3139 12.5449 705.774 379.248 58.3485 387.106 -1355.04 PRESSAVG: 3030900 836.226 -66.119 159.825 -66.119 553.315 133.253 174.607 137.269 -1453.57 GPRESSAVG: 3030900 842.413 -60.6264 160.038 -71.1563 560.549 127.109 187.313 140.483 -1452.45 ENERGY: 3030900 6325.6169 12369.4751 5044.3488 244.5560 -113563.1205 1333.5037 1.4217 0.0000 35232.2188 -53011.9796 308.6828 -88244.1983 -52825.1498 309.9338 -12075.5385 126.9479 454294.1328 -21.3430 -16.4955 SMD 3031000 -22.6211 -6.24109 -24.0498 0 0 -61.2948 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3031000 -11008.4 -132.221 519.419 -132.221 -11351.7 367.106 542.467 377.124 -13434.6 GPRESSURE: 3031000 1224.48 -146.691 482.701 -186.587 1127.51 314.103 385.458 166.066 -1308.42 PRESSAVG: 3031000 942.867 -119.461 181.842 -119.461 522.125 3.3292 204.782 7.2556 -1481.99 GPRESSAVG: 3031000 932.773 -110.83 194.899 -120.417 527.872 10.3654 185.666 -4.75675 -1483.2 TIMING: 3031000 CPU: 70514.7, 0.0232068/step Wall: 70514.7, 0.0232068/step, 19.1392 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3031000 6395.4637 12371.4389 5043.1471 228.4227 -113606.6875 1347.7172 1.2122 0.0000 35204.6043 -53014.6813 308.4408 -88219.2857 -52828.2887 309.8654 -11931.6058 347.8546 453887.8420 -5.6672 -7.5173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3031000 WRITING COORDINATES TO DCD FILE AT STEP 3031000 WRITING COORDINATES TO RESTART FILE AT STEP 3031000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3031000 FINISHED WRITING RESTART VELOCITIES SMD 3031100 -22.9885 -6.40011 -24.8439 0 0 -6.19377 PRESSURE: 3031100 -12533.6 140.024 439.732 140.024 -11992.6 510.661 465.043 526.961 -14154.5 GPRESSURE: 3031100 105.582 43.4104 234.373 -171.993 238.124 408.729 322.405 24.9387 -1964.21 PRESSAVG: 3031100 724.971 -110.162 182.773 -110.162 574.665 99.8003 205.626 113.181 -1254.15 GPRESSAVG: 3031100 728.877 -115.559 168.908 -99.3843 571.565 99.5346 219.262 110.954 -1257.99 ENERGY: 3031100 6362.5914 12176.4541 4992.8257 248.6214 -113243.5982 1007.4052 2.6476 0.0000 35399.8150 -53053.2379 310.1512 -88453.0529 -52860.0347 309.3254 -12893.5607 -540.1673 453984.5710 15.1623 14.1518 SMD 3031200 -23.0123 -6.71414 -25.2572 0 -0 22.4564 PRESSURE: 3031200 -11207.5 86.0078 89.0982 86.0078 -11853.2 252.255 116.733 270.343 -13295.9 GPRESSURE: 3031200 1057.93 141.203 14.1746 3.32537 587.294 171.632 186.802 214.171 -1198.55 PRESSAVG: 3031200 816.772 -38.3601 147.04 -38.3601 570.946 63.7763 171.258 83.395 -1312.39 GPRESSAVG: 3031200 814.941 -44.7462 150.42 -38.2686 565.263 67.9043 175.814 77.2746 -1308.21 ENERGY: 3031200 6440.9998 12354.5200 4945.4015 247.2613 -113422.2928 1127.5858 3.2096 0.0000 35098.8840 -53204.4306 307.5146 -88303.3147 -53021.4415 309.1203 -12118.8734 148.8912 453781.6375 25.1102 23.9980 SMD 3031300 -22.6804 -6.61557 -24.607 0 0 -22.7906 PRESSURE: 3031300 -11578.3 -314.918 322.424 -314.918 -11383.3 38.023 336.147 47.0362 -12934 GPRESSURE: 3031300 866.932 -11.6885 149.438 -48.0812 1197.3 85.1265 327.671 -95.5272 -931.693 PRESSAVG: 3031300 679.879 70.7656 142.168 70.7656 627.534 66.1323 163.521 80.1865 -1284.38 GPRESSAVG: 3031300 679.666 71.0522 138.232 59.5963 632.653 63.139 149.887 90.974 -1288.41 ENERGY: 3031300 6458.0684 12205.7495 4989.9784 254.5479 -113694.3898 1205.8315 0.7044 0.0000 35313.4239 -53266.0858 309.3943 -88579.5097 -53080.6142 308.5658 -11965.1663 377.5122 453102.6596 7.6765 7.9679 SMD 3031400 -22.6572 -6.19536 -24.5715 0 0 -25.323 PRESSURE: 3031400 -12063.9 423.214 31.7339 423.214 -11460.7 366.598 40.2611 376.824 -13268.9 GPRESSURE: 3031400 229.067 47.8899 135.022 337.543 706.474 45.5318 71.1529 159.292 -1210.79 PRESSAVG: 3031400 618.382 39.2612 187.975 39.2612 629.496 87.6287 197.192 98.1319 -1375.62 GPRESSAVG: 3031400 619.477 36.3274 193.242 49.9677 626.11 91.2864 210.514 99.7972 -1376.51 ENERGY: 3031400 6431.5071 12269.4743 4997.6602 259.4945 -113592.8756 1037.2159 0.7827 0.0000 35273.0418 -53323.6990 309.0405 -88596.7407 -53128.6034 309.0072 -12264.4804 -91.7504 454175.4702 -42.5813 -43.6402 SMD 3031500 -22.5746 -6.51577 -24.7823 0 0 -10.7466 PRESSURE: 3031500 -11189.8 252.3 52.0367 252.3 -11388.7 193.132 65.6517 207.192 -12791.9 GPRESSURE: 3031500 861.038 57.7739 34.0302 101.184 597.265 -25.1191 -31.9963 -28.7881 -811.973 PRESSAVG: 3031500 765.596 70.3517 102.352 70.3517 597.385 140.114 116.863 151.77 -1278.02 GPRESSAVG: 3031500 768.807 76.5658 102.792 61.0274 594.629 133.135 108.626 159.586 -1275.62 ENERGY: 3031500 6335.9948 12340.2241 4988.3056 232.1339 -113583.0691 1226.4249 1.8325 0.0000 35118.2538 -53339.8995 307.6843 -88458.1534 -53156.5852 308.7006 -11790.1319 215.4434 454217.3717 28.3201 29.2704 SMD 3031600 -22.4726 -6.70233 -24.6654 0 0 -18.9404 PRESSURE: 3031600 -11963.9 -119.953 -154.901 -119.953 -11618.5 207.192 -140.819 219.083 -13469.9 GPRESSURE: 3031600 471.901 15.2497 -180.552 -29.0099 301.725 312.11 -19.2189 278.67 -1496.53 PRESSAVG: 3031600 693.056 77.9288 82.1411 77.9288 592.542 34.847 90.6369 52.2529 -1267.26 GPRESSAVG: 3031600 703.984 80.9222 86.6812 81.9467 585.712 47.6349 92.2684 45.788 -1264.91 ENERGY: 3031600 6379.7931 12152.7042 5004.0585 246.2965 -113172.4551 949.3013 1.1065 0.0000 35218.3978 -53220.7974 308.5617 -88439.1951 -53039.9780 308.2223 -12350.7722 -240.9690 456293.2894 6.1131 8.2625 SMD 3031700 -22.6329 -6.40182 -24.4162 0 0 -36.3251 PRESSURE: 3031700 -11788.2 -120.858 141.517 -120.858 -11650.3 -182.484 167.932 -181.504 -13853.9 GPRESSURE: 3031700 696.033 -121.132 89.0517 -72.1854 530.412 61.9829 229.146 105.628 -1280.49 PRESSAVG: 3031700 613.922 94.4503 88.7013 94.4503 624.531 162.668 107.03 168.929 -1296.93 GPRESSAVG: 3031700 611.349 91.48 74.5736 95.4589 636.758 153.634 110.283 162.86 -1293.68 ENERGY: 3031700 6353.2533 12223.6368 5056.0615 252.6596 -113435.1383 1244.2225 1.5414 0.0000 35086.7145 -53217.0487 307.4080 -88303.7632 -53023.7627 308.4290 -12430.7988 -18.0152 455255.9271 -19.4914 -15.1918 SMD 3031800 -23.0327 -6.36334 -24.4771 0 0 -32.1595 PRESSURE: 3031800 -11306.9 243.387 32.9842 243.387 -11083.9 -141.147 53.537 -148.355 -13487.1 GPRESSURE: 3031800 936.672 67.3606 -53.3187 287.228 883.175 -173.898 129.51 -286.515 -1119.49 PRESSAVG: 3031800 705.182 54.6854 44.49 54.6854 588.364 61.3718 70.4 57.8301 -1290.39 GPRESSAVG: 3031800 699.875 59.7316 47.5422 45.7815 581.25 58.2551 80.5467 64.6561 -1295.41 ENERGY: 3031800 6385.8723 12240.6780 5040.1293 250.6302 -113404.2597 1256.6325 0.9217 0.0000 34896.4954 -53332.9004 305.7414 -88229.3958 -53143.1089 307.5874 -11959.2746 233.4519 454060.1796 1.0520 -4.7604 SMD 3031900 -23.673 -6.27196 -24.7193 0 0 -15.4013 PRESSURE: 3031900 -12128.6 275.383 263.248 275.383 -12158.9 -42.2681 290.889 -53.5098 -14337.7 GPRESSURE: 3031900 315.965 258.095 113.904 304.445 30.2369 -145.359 199.674 -182.645 -1870.46 PRESSAVG: 3031900 872.474 103.23 70.2039 103.23 603.095 -29.5548 91.745 -37.6877 -1390.13 GPRESSAVG: 3031900 872.969 94.2151 73.3172 119.873 603.536 -31.5812 81.5941 -36.3257 -1396.67 ENERGY: 3031900 6465.1831 12198.0419 5009.2584 254.9494 -113383.1358 882.0440 1.3553 0.0000 35265.1815 -53307.1221 308.9716 -88572.3037 -53131.4433 308.4601 -12875.0864 -508.0857 454532.4626 28.4805 26.6116 SMD 3032000 -23.3668 -6.50733 -24.6068 0 0 -23.2908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3032000 -11237 141.196 -312.766 141.196 -10789.8 -52.2331 -283.282 -49.8704 -13926.9 GPRESSURE: 3032000 1201.14 59.8546 -229.58 -76.4047 1303.33 -30.2237 -169.473 -136.352 -1121.9 PRESSAVG: 3032000 745.811 -4.00965 124.174 -4.00965 615.979 16.2638 148.411 11.4293 -1390.38 GPRESSAVG: 3032000 746.599 -3.48961 126.162 -5.10061 622.361 17.8728 160.535 11.4793 -1383.36 TIMING: 3032000 CPU: 70537.8, 0.0231657/step Wall: 70537.8, 0.0231657/step, 19.0989 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3032000 6344.2864 12252.7338 5025.1568 242.1682 -113978.0155 1526.5885 1.5780 0.0000 35222.7197 -53362.7842 308.5996 -88585.5038 -53177.6853 308.4538 -11984.5779 460.8569 452474.7588 -9.5305 -4.8008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3032000 WRITING COORDINATES TO DCD FILE AT STEP 3032000 WRITING COORDINATES TO RESTART FILE AT STEP 3032000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3032000 FINISHED WRITING RESTART VELOCITIES SMD 3032100 -23.1155 -6.03174 -24.1679 0 0 -53.8508 PRESSURE: 3032100 -11059.8 376.083 178.501 376.083 -10779.8 -218.265 209.49 -207.385 -13255.4 GPRESSURE: 3032100 977.559 183.231 118.018 -3.28965 1079.26 -113.278 128.99 -209.052 -1130.21 PRESSAVG: 3032100 647.078 140.421 57.1912 140.421 832.692 72.0683 88.4407 76.6357 -1390.95 GPRESSAVG: 3032100 644.873 143.005 61.515 120.131 824.437 77.9085 79.2837 66.8221 -1391.36 ENERGY: 3032100 6322.4542 12243.8320 4990.1353 227.4756 -113679.6264 1374.3598 1.8067 0.0000 35153.8500 -53365.7127 307.9962 -88519.5627 -53177.1675 308.7410 -11698.3275 308.8698 454553.8543 29.6080 25.9849 SMD 3032200 -22.9605 -6.19457 -23.329 0 0 -112.21 PRESSURE: 3032200 -11870 484.058 262.428 484.058 -11974.2 -18.0526 297.348 -10.7017 -13110 GPRESSURE: 3032200 638.288 298.954 62.0583 159.205 768.364 49.9835 113.234 -148.615 -894.711 PRESSAVG: 3032200 766.793 -9.03241 61.1493 -9.03241 606.2 76.544 93.3232 88.0392 -1363.61 GPRESSAVG: 3032200 764.82 -14.0699 50.4771 8.85144 613.159 76.9089 97.3872 96.7124 -1361.44 ENERGY: 3032200 6399.8889 12142.3822 5010.9101 248.8860 -113657.4963 1418.5957 3.7602 0.0000 35046.6996 -53386.3736 307.0574 -88433.0732 -53194.0216 308.0208 -12318.0880 170.6469 454952.7248 3.1261 5.5130 LDB: ============= START OF LOAD BALANCING ============== 70586.9 LDB: ============== END OF LOAD BALANCING =============== 70586.9 SMD 3032300 -22.9662 -6.38754 -23.4348 0 0 -104.929 PRESSURE: 3032300 -11429.1 -275.449 128.577 -275.449 -11560.1 -244.831 161.782 -239.214 -13592.4 GPRESSURE: 3032300 765.972 -187.182 1.56199 -256.958 558.373 -158.252 40.9842 -148.647 -1551.61 PRESSAVG: 3032300 788.204 68.1173 37.8439 68.1173 599.471 -51.7006 72.285 -47.7451 -1382.17 GPRESSAVG: 3032300 776.615 83.0161 46.056 61.342 598.64 -54.9009 64.9661 -46.4906 -1374.91 ENERGY: 3032300 6421.8505 12176.5359 4931.6188 241.2884 -113247.8686 1067.5964 4.5531 0.0000 35067.9199 -53336.5056 307.2433 -88404.4255 -53148.9109 308.1196 -12193.8795 -75.7552 455680.8203 1.8346 0.1145 LDB: ============= START OF LOAD BALANCING ============== 70589.1 LDB: TIME 70589.1 LOAD: AVG 1.54622 MAX 1.5844 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2664 LDB: TIME 70589.1 LOAD: AVG 1.54622 MAX 1.5844 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2664 LDB: ============== END OF LOAD BALANCING =============== 70589.1 SMD 3032400 -23.2156 -6.50261 -23.4605 0 0 -103.208 PRESSURE: 3032400 -11229.9 -5.9093 -209.536 -5.9093 -11905.3 44.5661 -164.595 47.5601 -13744.3 GPRESSURE: 3032400 1027.69 44.8051 -144.236 0.234882 215.984 -2.33651 -26.9462 -3.28238 -1622.93 PRESSAVG: 3032400 826.152 -67.9563 61.7516 -67.9563 586.919 -28.2874 101.746 -22.6813 -1352.1 GPRESSAVG: 3032400 832.439 -69.3316 60.4455 -65.5634 581.945 -27.7393 98.6293 -29.6155 -1358.84 ENERGY: 3032400 6365.2148 12210.0289 4970.7377 255.9199 -113303.6247 1227.9864 2.8985 0.0000 34995.9674 -53274.8711 306.6129 -88270.8385 -53091.9783 307.8066 -12293.1848 -126.4185 455367.1390 20.3222 18.5139 SMD 3032500 -23.2544 -6.13838 -23.2677 0 0 -116.676 PRESSURE: 3032500 -11647.1 -249.019 -44.9124 -249.019 -11818.9 454.568 -3.40887 450.642 -14287.3 GPRESSURE: 3032500 468.087 -107.763 103.612 -155.544 495.671 305.333 248.851 174.81 -1834.19 PRESSAVG: 3032500 790.406 -156.06 169.01 -156.06 571.993 -70.4143 212.134 -70.9876 -1416.83 GPRESSAVG: 3032500 788.542 -161.026 161.593 -165.614 567.099 -64.2422 230.441 -61.8427 -1412.9 ENERGY: 3032500 6366.4016 12208.7813 4999.0604 269.9050 -113468.9276 1149.9594 2.2741 0.0000 35125.0762 -53347.4696 307.7441 -88472.5458 -53165.1867 307.7674 -12584.4276 -290.1430 455547.7672 -18.1436 -19.0857 SMD 3032600 -23.3766 -6.2304 -23.6276 0 0 -91.7407 PRESSURE: 3032600 -11198.3 -307.502 -578.263 -307.502 -11193.7 38.2298 -553.316 34.2698 -14053.8 GPRESSURE: 3032600 741.012 -286.244 -421.729 -177.886 499.185 -95.3355 -329.871 -103.36 -1670.91 PRESSAVG: 3032600 764.32 -75.3533 96.0195 -75.3533 586.635 57.2035 131.15 49.6035 -1349.33 GPRESSAVG: 3032600 773.759 -73.2016 106.185 -69.2535 587.464 49.7848 117.191 45.6741 -1351.1 ENERGY: 3032600 6343.4287 12186.3994 5004.0223 239.5453 -113385.4966 1201.5836 1.5225 0.0000 35002.6474 -53406.3475 306.6714 -88408.9948 -53219.5705 308.4122 -12148.6317 -143.5713 455627.1629 0.5402 3.3753 SMD 3032700 -23.5025 -6.33599 -24.1055 0 0 -58.6079 PRESSURE: 3032700 -11680.9 -365.86 33.5301 -365.86 -11751.8 49.3388 64.7996 52.9896 -13958.2 GPRESSURE: 3032700 720.56 -270.23 -20.8343 -215.495 504.858 -178.528 -46.654 -202.436 -1562.86 PRESSAVG: 3032700 718.12 -120.363 82.4345 -120.363 666.681 -7.52606 110.122 -7.74348 -1345.93 GPRESSAVG: 3032700 721.565 -117.21 76.012 -127.237 666.587 -7.58005 105.81 -6.60365 -1351.76 ENERGY: 3032700 6408.5894 12125.0387 4972.4245 210.0614 -113319.0149 1184.1760 1.3937 0.0000 34951.8048 -53465.5264 306.2260 -88417.3312 -53279.0306 307.2732 -12463.6516 -112.4817 455496.6153 12.9587 12.1314 SMD 3032800 -23.2862 -6.52821 -24.2364 0 0 -49.5834 PRESSURE: 3032800 -12032.8 -278.085 434.461 -278.085 -11637.5 242.112 458.247 237.425 -13992.4 GPRESSURE: 3032800 309.511 -142.459 323.198 -207.135 482.529 119.603 101.107 215.622 -1573.58 PRESSAVG: 3032800 724.23 -150.072 126.011 -150.072 665.684 -16.0465 148.684 -13.195 -1427.3 GPRESSAVG: 3032800 726.19 -148.546 124.947 -130.251 671.346 -17.6735 143.735 -9.7975 -1426.96 ENERGY: 3032800 6375.3263 12174.8790 5044.5682 241.5285 -113448.0107 1122.1776 0.9305 0.0000 35060.5769 -53428.0237 307.1790 -88488.6006 -53237.3011 307.3680 -12554.2277 -260.5144 454820.8094 -12.4626 -9.8077 SMD 3032900 -22.9351 -6.03853 -24.0961 0 0 -59.3957 PRESSURE: 3032900 -11335.6 -4.13788 397.681 -4.13788 -11808.6 -158.718 425.863 -163.589 -12809.4 GPRESSURE: 3032900 648.543 132.286 21.1473 -56.6225 205.429 20.0439 144.977 70.1399 -912.667 PRESSAVG: 3032900 711.721 -93.5267 156.711 -93.5267 663.881 -136.945 178.111 -144.615 -1277.38 GPRESSAVG: 3032900 701.424 -103.617 155.98 -96.9838 660.403 -133.503 190.376 -142.669 -1279.82 ENERGY: 3032900 6360.7269 12114.1965 5016.4920 246.4746 -113336.7508 1125.0517 1.7311 0.0000 35043.4908 -53428.5871 307.0293 -88472.0780 -53247.8031 307.8446 -11984.5359 -19.5652 454990.0492 32.7408 27.3372 SMD 3033000 -22.8444 -5.6371 -24.025 0 0 -64.4102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3033000 -11164.8 52.5937 185.67 52.5937 -11715.8 -165.547 210.188 -172.665 -12973.4 GPRESSURE: 3033000 1076.84 9.25599 -68.2177 12.4567 516.081 -13.6178 -4.85252 -0.00913985 -1042.78 PRESSAVG: 3033000 769.415 -158.403 13.1669 -158.403 482.371 -16.0091 40.9895 -20.6338 -1312.24 GPRESSAVG: 3033000 778.539 -154.121 12.8281 -163.81 487.259 -21.1695 37.487 -19.5299 -1313.08 TIMING: 3033000 CPU: 70561, 0.0231385/step Wall: 70561, 0.0231385/step, 19.07 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3033000 6406.0307 12221.9549 4982.8420 241.8684 -113609.6032 1206.8033 1.4006 0.0000 35171.2129 -53377.4905 308.1483 -88548.7034 -53191.4839 308.0286 -11951.3306 183.3806 454724.3925 -20.1506 -15.7614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3033000 WRITING COORDINATES TO DCD FILE AT STEP 3033000 WRITING COORDINATES TO RESTART FILE AT STEP 3033000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3033000 FINISHED WRITING RESTART VELOCITIES SMD 3033100 -22.9641 -6.02825 -23.8728 0 0 -75.0504 PRESSURE: 3033100 -11712 -170.718 -10.0948 -170.718 -12447.2 336.048 16.1947 329.615 -13432.5 GPRESSURE: 3033100 767.855 -227.117 -15.5287 -213.514 111.226 224.873 51.3991 271.265 -1480.16 PRESSAVG: 3033100 728.469 -18.8985 91.4356 -18.8985 469.257 40.1815 119.267 34.5487 -1177.92 GPRESSAVG: 3033100 732.412 -30.5111 92.9825 -25.9237 473.213 40.7013 123.289 21.3576 -1176.01 ENERGY: 3033100 6383.1151 12234.9664 5043.1152 227.4037 -113453.5580 1202.8794 1.3932 0.0000 34997.6415 -53363.0435 306.6276 -88360.6851 -53176.3363 308.3566 -12530.5762 -200.3605 455123.4225 6.6015 9.8704 SMD 3033200 -23.1972 -6.31581 -23.9834 0 0 -67.4342 PRESSURE: 3033200 -11715.5 -83.0428 -74.7441 -83.0428 -11811.4 206.839 -65.0927 190.349 -12885 GPRESSURE: 3033200 553.153 -320.235 157.227 -87.2093 452.348 109.291 -18.1828 0.411233 -1068.86 PRESSAVG: 3033200 840.49 -108.838 107.457 -108.838 529.986 130.425 125.672 118.988 -1226.65 GPRESSAVG: 3033200 832.211 -97.4445 112.098 -109.578 521.436 129.168 126.065 121.94 -1230.78 ENERGY: 3033200 6308.3115 12281.5054 5050.7749 252.4105 -113476.8163 1245.7051 1.4421 0.0000 35055.3862 -53281.2807 307.1335 -88336.6669 -53096.3095 308.1755 -12137.2930 -21.1212 455381.9295 47.9403 40.9550 SMD 3033300 -23.3882 -6.1384 -23.3346 0 0 -112.581 PRESSURE: 3033300 -11396.9 291.589 -1.07266 291.589 -11687.9 56.5562 19.8057 43.9355 -13159.6 GPRESSURE: 3033300 772.984 27.6922 148.558 -5.76741 732.32 -28.2707 155.116 125.023 -881.895 PRESSAVG: 3033300 704.01 -98.8474 66.6069 -98.8474 500.212 39.8808 83.3661 25.2112 -1295.8 GPRESSAVG: 3033300 709.894 -107.464 63.9948 -89.1131 498.527 39.718 81.1508 24.8476 -1283.61 ENERGY: 3033300 6295.6324 12224.9160 5018.5482 239.7293 -113610.7769 1359.6943 1.4854 0.0000 35183.5388 -53287.2325 308.2563 -88470.7713 -53095.9957 308.3394 -12081.4442 207.8031 455012.6593 -30.5244 -25.0632 SMD 3033400 -23.1298 -6.20524 -23.4599 0 0 -103.945 PRESSURE: 3033400 -12252.8 250.583 -124.094 250.583 -12230 90.1921 -102.871 95.1293 -13903.8 GPRESSURE: 3033400 527.241 114.399 -87.3839 142.666 318.285 -127.923 66.5202 -111.509 -1489.26 PRESSAVG: 3033400 688.048 -77.4414 59.6877 -77.4414 408.16 61.1033 78.0824 56.3841 -1152.66 GPRESSAVG: 3033400 688.993 -65.536 71.4281 -90.7605 412.9 77.2964 78.1087 60.1389 -1157.4 ENERGY: 3033400 6501.8603 12208.8059 4999.9338 248.1823 -113329.8961 1047.9678 1.9233 0.0000 35064.0000 -53257.2227 307.2090 -88321.2227 -53073.9442 308.4720 -12795.5047 -214.5783 455728.7543 -18.8183 -18.5007 SMD 3033500 -23.389 -6.22673 -23.4533 0 0 -104.478 PRESSURE: 3033500 -11728.4 13.7754 -316.721 13.7754 -11779.3 150.979 -292.635 156.658 -13247 GPRESSURE: 3033500 924.991 -208.145 74.8568 -144.218 656.661 -58.7687 -87.9237 -24.6435 -888.218 PRESSAVG: 3033500 782.647 -53.7586 -47.3773 -53.7586 520.253 102.231 -24.3116 108.602 -1261.4 GPRESSAVG: 3033500 773.898 -57.9058 -50.9028 -49.0912 521.491 93.0441 -32.7128 106.202 -1270.82 ENERGY: 3033500 6325.0330 12256.1182 4983.1370 273.8102 -113502.8133 1143.3218 1.6401 0.0000 35206.3343 -53313.4187 308.4560 -88519.7531 -53129.0527 308.0195 -12251.5568 231.1446 454672.3835 13.8333 8.1898 SMD 3033600 -23.0209 -6.41139 -23.5655 0 0 -96.7478 PRESSURE: 3033600 -11754.1 368.814 -394.623 368.814 -11982.1 -224.176 -375.199 -214.498 -13796.6 GPRESSURE: 3033600 347.094 105.373 -154.776 72.4185 91.5491 -375.534 -80.598 -17.8352 -1898.45 PRESSAVG: 3033600 699.587 6.58239 -91.9535 6.58239 550.523 106.26 -71.6052 113.957 -1225.58 GPRESSAVG: 3033600 696.937 -5.57502 -95.2544 3.76354 543.145 93.802 -66.1297 117.158 -1227.57 ENERGY: 3033600 6365.5942 12252.4825 5031.3889 244.6053 -113437.2448 1000.6901 2.2872 0.0000 35200.0728 -53340.1239 308.4011 -88540.1967 -53153.9128 308.8231 -12510.9142 -486.6034 454732.0280 8.1780 4.1721 SMD 3033700 -22.8396 -6.32367 -23.9417 0 0 -70.6826 PRESSURE: 3033700 -11210.6 -2.01042 315.878 -2.01042 -11453.6 -67.814 349.415 -59.0791 -13125.4 GPRESSURE: 3033700 981.073 -62.2065 99.1255 -86.0229 527.423 -75.5125 343.286 69.8655 -1468.84 PRESSAVG: 3033700 693.801 -80.5526 -137.803 -80.5526 555.502 124.585 -110.532 132.447 -1215.6 GPRESSAVG: 3033700 690.842 -68.4827 -133.883 -74.8972 553.407 132.118 -119.54 134.235 -1202.44 ENERGY: 3033700 6420.7630 12302.3223 5020.7675 247.4978 -113266.5000 1043.1401 2.5675 0.0000 34871.5311 -53357.9107 305.5227 -88229.4418 -53172.2581 307.9376 -11929.8590 13.2172 454900.6477 11.2336 13.9353 SMD 3033800 -22.8135 -6.51092 -24.0925 0 0 -60.27 PRESSURE: 3033800 -11453.8 169.592 23.7028 169.592 -11325 287.696 60.6542 294.875 -12724.1 GPRESSURE: 3033800 932.228 2.7178 47.2354 37.846 643 120.21 113.446 8.07664 -756.358 PRESSAVG: 3033800 701.298 -62.4562 94.5984 -62.4562 610.741 -81.5374 128.185 -74.093 -1321.95 GPRESSAVG: 3033800 706.094 -59.6359 92.8674 -68.3078 622.037 -79.2968 120.163 -72.6168 -1329.02 ENERGY: 3033800 6513.9547 12285.7659 4972.4249 228.9695 -113609.5481 1209.1464 4.2665 0.0000 35050.3475 -53344.6726 307.0893 -88395.0202 -53156.7814 307.3787 -11834.3120 272.9566 455171.2440 -3.3035 -0.2957 SMD 3033900 -22.8846 -6.59529 -24.4228 0 0 -37.3917 PRESSURE: 3033900 -11703.9 104.002 -11.7047 104.002 -11303.4 -151.529 24.3546 -149.621 -13805.8 GPRESSURE: 3033900 568.85 84.1904 -33.2501 -51.5472 660.463 -24.4343 141.519 -21.4527 -1314.78 PRESSAVG: 3033900 681.618 12.2835 30.1324 12.2835 496.877 137.604 68.7782 143.081 -1124.49 GPRESSAVG: 3033900 679.351 7.302 25.9979 15.9841 493.309 131.663 80.0772 132.814 -1112.73 ENERGY: 3033900 6389.3364 12187.9481 4971.1208 251.7638 -113820.1333 1374.9968 3.7206 0.0000 35228.3340 -53412.9129 308.6488 -88641.2468 -53224.3223 308.1460 -12271.0379 -28.4889 454462.9229 18.0020 19.9752 SMD 3034000 -22.6821 -7.02958 -24.6682 0 0 -20.4107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3034000 -11747.5 -124.175 -90.3816 -124.175 -11708.3 -178.834 -57.5985 -181.09 -14141.5 GPRESSURE: 3034000 775.06 50.9781 -83.6479 144.191 495.26 -0.0497286 29.2105 -85.4815 -1670.74 PRESSAVG: 3034000 730.194 38.8342 -45.5797 38.8342 556.971 -41.6157 -11.8633 -42.9877 -1263.13 GPRESSAVG: 3034000 738.026 41.9446 -57.6691 47.7423 567.487 -47.9097 -4.36196 -29.2316 -1265.26 TIMING: 3034000 CPU: 70584.2, 0.0232007/step Wall: 70584.2, 0.0232007/step, 19.1148 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3034000 6414.5377 12242.6350 5021.0848 248.9133 -113445.6913 1106.9662 2.3541 0.0000 35137.3647 -53271.8355 307.8517 -88409.2001 -53079.7540 308.1661 -12532.4199 -133.4740 455136.5776 8.0109 13.4169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3034000 WRITING COORDINATES TO DCD FILE AT STEP 3034000 WRITING COORDINATES TO RESTART FILE AT STEP 3034000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3034000 FINISHED WRITING RESTART VELOCITIES SMD 3034100 -22.855 -6.86326 -24.8589 0 0 -7.23602 PRESSURE: 3034100 -11361.4 111.037 10.5884 111.037 -11870 -234.956 47.2735 -242.253 -13322.6 GPRESSURE: 3034100 1051.11 127.137 -119.66 111.545 477.541 -156.574 -104.749 78.5456 -1003.34 PRESSAVG: 3034100 702.224 -53.4216 12.554 -53.4216 536.492 7.52501 48.6054 2.63397 -1181.25 GPRESSAVG: 3034100 703.932 -60.5719 16.0937 -55.0637 530.6 16.885 48.3813 4.52728 -1183.8 ENERGY: 3034100 6307.6462 12258.4899 5054.2019 258.9039 -113702.6886 1186.8564 2.5968 0.0000 35291.5946 -53342.3989 309.2030 -88633.9935 -53157.7592 308.6368 -12184.6576 175.1041 454704.5387 19.1560 16.9104 SMD 3034200 -23.1111 -6.72972 -24.7009 0 0 -18.2819 PRESSURE: 3034200 -11575.9 164.969 -345.405 164.969 -11110.8 185.112 -300.668 174.536 -13678.9 GPRESSURE: 3034200 803.413 13.0142 -410.76 -12.8376 1166.6 34.3316 -377.72 178.534 -1209.37 PRESSAVG: 3034200 708.127 69.5312 -62.9911 69.5312 585.589 4.91512 -21.7652 -2.64117 -1264.55 GPRESSAVG: 3034200 703.9 68.0617 -56.6669 68.5258 583.685 4.403 -21.3682 -0.851963 -1262.32 ENERGY: 3034200 6379.7658 12309.8490 5053.1134 255.7938 -113788.9531 1294.9174 3.2861 0.0000 35099.5723 -53392.6553 307.5206 -88492.2276 -53207.9536 308.4084 -12121.8597 253.5469 455072.4672 9.7234 8.4214 SMD 3034300 -23.0107 -6.97715 -24.592 0 0 -25.9147 PRESSURE: 3034300 -12553.4 -65.5936 -339.895 -65.5936 -11086.4 237.355 -300.833 232.179 -13006.1 GPRESSURE: 3034300 112.395 -26.6597 -212.049 -101.697 987.52 182.582 -226.322 -5.23507 -1091.74 PRESSAVG: 3034300 622.047 -64.5948 -97.8749 -64.5948 566.233 81.2743 -55.0106 71.8389 -1222.02 GPRESSAVG: 3034300 615.851 -59.2416 -95.1412 -67.7286 566.972 87.9651 -52.7619 58.142 -1227.92 ENERGY: 3034300 6335.6371 12217.4719 4991.0688 258.0220 -113565.6161 1039.4488 2.3488 0.0000 35288.7010 -53432.9177 309.1777 -88721.6187 -53243.0334 308.7421 -12215.3164 2.7247 455346.5383 -11.2478 -15.0320 SMD 3034400 -23.0348 -6.953 -24.5952 0 0 -25.7636 PRESSURE: 3034400 -11476.3 -304.515 -89.9872 -304.515 -11054.6 -22.744 -56.0492 -29.8425 -12952.3 GPRESSURE: 3034400 564.913 -135.59 126.318 -247.623 789.018 -116.488 102.335 33.5434 -940.819 PRESSAVG: 3034400 628.055 -38.6324 10.2883 -38.6324 689.208 -63.3875 47.1052 -69.7294 -1308.69 GPRESSAVG: 3034400 625.774 -29.0146 9.77699 -45.7587 687.941 -67.4945 46.3952 -66.8103 -1311.01 ENERGY: 3034400 6269.6644 12345.7996 5001.3094 240.8386 -113467.2773 1277.0957 2.5492 0.0000 34963.8374 -53366.1831 306.3314 -88330.0205 -53184.2554 307.7447 -11827.7345 137.7039 455854.6313 2.8591 0.9032 SMD 3034500 -22.9729 -6.91019 -24.586 0 0 -26.4703 PRESSURE: 3034500 -11845.4 -144.259 -55.2514 -144.259 -11890.8 -57.7153 -32.1908 -69.6842 -13571.5 GPRESSURE: 3034500 448.103 -69.8307 22.5703 46.7287 241.159 -114.112 75.9044 -25.3188 -1302.52 PRESSAVG: 3034500 736.9 -57.4192 32.1288 -57.4192 664.014 32.6144 60.6321 27.1278 -1461.87 GPRESSAVG: 3034500 744.55 -57.2675 34.4044 -49.591 666.407 31.0141 55.6262 37.2392 -1463.14 ENERGY: 3034500 6420.7341 12345.2911 4972.2828 243.0375 -113670.1773 1158.0473 3.1087 0.0000 35193.3086 -53334.3672 308.3419 -88527.6758 -53157.5030 308.2258 -12435.9192 -204.4186 455274.4083 -20.3178 -17.3928 SMD 3034600 -22.8288 -6.44537 -24.3773 0 0 -41.0417 PRESSURE: 3034600 -11689.4 6.60115 35.5257 6.60115 -11787 322.521 53.3987 319.394 -13772.8 GPRESSURE: 3034600 710.412 45.2226 239.969 -70.6819 696.836 284.85 189.122 23.1546 -1249.35 PRESSAVG: 3034600 648.239 -67.6559 86.6135 -67.6559 573.113 31.6605 108.397 23.5592 -1188.84 GPRESSAVG: 3034600 650.11 -75.5708 82.8289 -76.1219 575.492 25.1832 108.711 14.2234 -1181.42 ENERGY: 3034600 6399.9429 12151.1045 5044.1332 246.5785 -113346.6600 1050.0772 2.3890 0.0000 35117.0952 -53335.3395 307.6741 -88452.4347 -53143.8944 308.9750 -12416.3859 52.6312 455557.4368 10.8365 14.7284 SMD 3034700 -22.6947 -6.05453 -24.3562 0 0 -42.5767 PRESSURE: 3034700 -12065.9 92.5746 -331.939 92.5746 -11690 80.5539 -319.206 78.0224 -13698.8 GPRESSURE: 3034700 439.576 190.644 -17.2654 102.423 626.427 60.6013 144.89 -102.651 -1280.76 PRESSAVG: 3034700 649.152 -57.1302 44.5047 -57.1302 572.1 27.1175 57.5279 23.638 -1299.14 GPRESSAVG: 3034700 647.233 -61.7739 56.3116 -46.0024 569.722 38.4356 58.0268 25.2729 -1299.39 ENERGY: 3034700 6328.5669 12267.9742 5046.9827 251.6253 -113595.4463 1249.1590 1.4915 0.0000 35194.1573 -53255.4893 308.3493 -88449.6466 -53070.4036 308.0256 -12484.9032 -71.5870 454655.6419 -25.9622 -27.4794 SMD 3034800 -22.3076 -6.43105 -24.1212 0 0 -58.9724 PRESSURE: 3034800 -11692 -251.904 -789.721 -251.904 -11593.7 -55.3954 -775.226 -69.3679 -13873.3 GPRESSURE: 3034800 883.266 -54.1402 -303.337 -107.788 570.92 -101.382 -351.71 179.743 -1517.76 PRESSAVG: 3034800 636.936 -131.177 -81.1971 -131.177 699.947 0.311015 -68.9689 -8.16718 -1328.63 GPRESSAVG: 3034800 642.25 -124.796 -84.4439 -138.63 686.655 -5.7764 -74.9338 -14.4304 -1327.02 ENERGY: 3034800 6557.2692 12161.2959 4968.5293 248.6076 -113447.3902 1165.7090 1.6324 0.0000 35098.3784 -53245.9683 307.5102 -88344.3466 -53066.3742 308.9051 -12386.3616 -21.1902 454823.8672 2.7507 0.6285 SMD 3034900 -22.1151 -6.47661 -24.7802 0 0 -13.2591 PRESSURE: 3034900 -11939.7 -433.534 -207.704 -433.534 -11883.5 -12.3937 -193.941 -23.0804 -13895 GPRESSURE: 3034900 426.782 -371.357 70.0394 -333.32 293.113 -50.6119 91.4318 -61.58 -1537.92 PRESSAVG: 3034900 564.438 -127.2 -146.987 -127.2 642.721 -65.2773 -134.4 -79.3594 -1151.79 GPRESSAVG: 3034900 558.84 -132.752 -152.65 -127.899 652.983 -63.0438 -134.051 -64.1363 -1159.62 ENERGY: 3034900 6262.0386 12367.6049 4986.5865 245.3479 -113793.7163 1337.2653 1.2889 0.0000 35228.4254 -53365.1588 308.6496 -88593.5842 -53172.1584 309.0725 -12572.7321 -272.6743 454805.1138 18.4572 17.4002 SMD 3035000 -22.1709 -6.89826 -24.9177 0 0 -3.76937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3035000 -11075.6 -361.372 -268.512 -361.372 -10671.3 -321.865 -236.709 -332.316 -13577.9 GPRESSURE: 3035000 896.485 -348.603 -140.952 -164.098 1183.82 -332.736 -158.977 -75.2044 -1344.9 PRESSAVG: 3035000 742.718 -274.387 -52.8725 -274.387 720.379 -150.833 -31.0098 -163.887 -1410 GPRESSAVG: 3035000 731.887 -265.808 -58.7972 -266.3 710.48 -135.906 -22.0903 -165.308 -1411.68 TIMING: 3035000 CPU: 70607.4, 0.023188/step Wall: 70607.4, 0.023188/step, 19.0979 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3035000 6320.3404 12202.3687 4994.2572 253.6682 -113577.0998 1328.8556 3.2484 0.0000 35244.8374 -53229.5240 308.7933 -88474.3615 -53041.4269 309.0868 -11774.9272 245.1369 455477.1719 17.7002 10.2295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3035000 WRITING COORDINATES TO DCD FILE AT STEP 3035000 WRITING COORDINATES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART VELOCITIES SMD 3035100 -21.8553 -7.24274 -24.8206 0 0 -10.5879 PRESSURE: 3035100 -11689.4 -377.522 -317.263 -377.522 -11217.9 -490.341 -291.986 -503.359 -13592.4 GPRESSURE: 3035100 387.19 -147.398 -126.691 -180.435 555.161 -412.372 -21.2549 -363.415 -1475.99 PRESSAVG: 3035100 680.32 -193.987 -240.03 -193.987 673.214 -93.2671 -211.327 -104.945 -1356.27 GPRESSAVG: 3035100 684.644 -195.481 -236.503 -206.355 678.141 -102.872 -221.595 -110.546 -1352.03 ENERGY: 3035100 6513.2299 12073.0220 4984.3061 258.7261 -113283.0226 1124.6102 3.9094 0.0000 35164.7492 -53160.4697 308.0917 -88325.2189 -52973.0110 308.9521 -12166.5658 -177.8788 455882.4652 -0.9134 3.5859 SMD 3035200 -21.5892 -7.15455 -25.3696 0 -0 27.4853 PRESSURE: 3035200 -11189.2 -542.347 -100.02 -542.347 -11395.2 107.497 -80.8167 94.5211 -13115.9 GPRESSURE: 3035200 908.018 -181.763 -58.3896 -12.4293 678.555 -19.4153 107.393 -93.0058 -1171.46 PRESSAVG: 3035200 644.152 -174.43 -100.972 -174.43 658.032 -75.7444 -78.531 -91.9074 -1329.39 GPRESSAVG: 3035200 654.245 -173.916 -107.5 -162.75 658.514 -87.2548 -67.9721 -102.5 -1331.35 ENERGY: 3035200 6400.5709 12277.9067 5002.4520 246.0369 -113675.1646 1361.7186 2.5042 0.0000 35190.0912 -53193.8840 308.3137 -88383.9752 -53007.6245 307.7789 -11900.0880 138.3714 455026.2544 -9.0681 -6.1982 SMD 3035300 -21.7435 -7.07186 -25.0925 0 -0 8.16276 PRESSURE: 3035300 -11555 -519.8 -497.314 -519.8 -11521.8 -16.0713 -461.519 -22.5327 -13757.4 GPRESSURE: 3035300 792.011 -270.518 -185.088 -315.723 730.951 158.822 -312.284 88.3591 -1455.55 PRESSAVG: 3035300 620.782 -152.012 -187.039 -152.012 585.674 -43.6762 -158.966 -51.0814 -1266.68 GPRESSAVG: 3035300 622.633 -158.108 -174.14 -156.841 595.177 -46.3189 -165.415 -30.6296 -1266.75 ENERGY: 3035300 6409.0639 12236.0872 5013.8327 250.4581 -113352.8034 1197.7453 3.3432 0.0000 35072.3588 -53169.9142 307.2822 -88242.2730 -52986.6092 308.4159 -12278.0688 22.4697 455261.1332 -20.0754 -16.3121 SMD 3035400 -21.5767 -6.82763 -25.3075 0 -0 23.0295 PRESSURE: 3035400 -11819.6 -342.778 -315.63 -342.778 -11670.6 326.486 -287.406 324.385 -14041.7 GPRESSURE: 3035400 586.038 -106.158 -463.777 -96.8891 563.411 273.266 20.6737 324.786 -1503.38 PRESSAVG: 3035400 731.769 -210.906 -104.99 -210.906 559.386 86.8844 -73.6577 83.7809 -1398.96 GPRESSAVG: 3035400 718.738 -210.212 -104.753 -205.533 560.764 94.9848 -68.6322 81.764 -1385.85 ENERGY: 3035400 6340.9468 12301.4988 4943.2666 249.2218 -113476.3874 1152.8799 1.6690 0.0000 35320.6617 -53166.2427 309.4577 -88486.9044 -52976.5868 309.4923 -12510.6143 -117.9759 456195.3032 -35.9342 -35.4497 SMD 3035500 -21.3903 -6.79392 -25.0033 0 -0 1.83057 PRESSURE: 3035500 -11712.4 -347.623 12.8958 -347.623 -11217 477.735 35.6846 473.706 -13219.4 GPRESSURE: 3035500 588.574 -329.728 99.1588 -385.244 874.295 427.821 54.0612 171.789 -1230.81 PRESSAVG: 3035500 819.76 -165.602 -142.39 -165.602 648.565 33.5088 -118.706 29.0779 -1375.48 GPRESSAVG: 3035500 821.927 -164.06 -148.652 -178.05 637.546 27.8364 -109.901 20.5237 -1386.57 ENERGY: 3035500 6360.0908 12285.0149 4939.1338 254.9352 -113218.0092 1078.4751 1.6367 0.0000 35214.2542 -53084.4683 308.5254 -88298.7226 -52899.8304 308.6988 -12049.6245 77.3544 455955.6356 30.9498 24.2995 SMD 3035600 -21.6964 -6.60548 -24.721 0 0 -17.8548 PRESSURE: 3035600 -11877.6 -16.8988 -151.096 -16.8988 -11962.3 36.0728 -121.285 28.8168 -13442 GPRESSURE: 3035600 514.787 -63.9717 -157.053 -122.155 535.621 -77.2402 -83.2964 122.019 -1551.53 PRESSAVG: 3035600 763.681 -216.292 -31.8728 -216.292 538.777 10.5103 -7.02473 7.93532 -1276.64 GPRESSAVG: 3035600 762.938 -214.324 -18.333 -209.505 549.689 18.0515 -22.6877 -1.05048 -1269.61 ENERGY: 3035600 6437.8441 12220.4071 4969.8449 258.2891 -113343.5679 1081.1710 2.4432 0.0000 35294.4669 -53079.1015 309.2282 -88373.5685 -52899.8008 309.3896 -12427.2795 -167.0397 455427.4623 8.6043 14.3406 SMD 3035700 -21.5305 -6.81852 -24.8234 0 0 -10.8134 PRESSURE: 3035700 -11668 -184.255 115.962 -184.255 -11397.8 -89.7634 152.308 -105.847 -13729.8 GPRESSURE: 3035700 537.468 -193.836 -114.498 -149.035 851.627 -94.8702 94.4326 103.844 -1562.04 PRESSAVG: 3035700 638.667 -160.198 -50.4736 -160.198 708.348 44.6762 -14.3945 30.1887 -1379.3 GPRESSAVG: 3035700 638.112 -164.233 -59.1703 -159.587 702.893 39.1002 -0.772508 40.3818 -1393.83 ENERGY: 3035700 6488.7623 12195.1698 4948.2993 234.4929 -113209.5701 1024.8725 3.0131 0.0000 35344.4736 -52970.4866 309.6663 -88314.9602 -52788.7636 310.4250 -12265.2232 -57.6487 455682.7865 -10.7616 -17.6082 SMD 3035800 -21.3428 -6.55171 -24.9537 0 0 -1.82443 PRESSURE: 3035800 -11279.7 48.3878 94.9413 48.3878 -11528.7 120.044 114.853 98.6965 -13751 GPRESSURE: 3035800 883.773 -48.9525 -48.3845 -233.791 476.301 101.255 -157.166 -108.503 -1496.75 PRESSAVG: 3035800 796.551 -158.971 5.37568 -158.971 651.702 16.9102 32.273 0.324467 -1379 GPRESSAVG: 3035800 792.769 -165.23 2.72489 -159.89 646.563 23.5726 29.7297 -1.68618 -1373.01 ENERGY: 3035800 6349.7003 12358.8768 5022.5244 241.9872 -113216.5415 926.3179 3.3932 0.0000 35288.2179 -53025.5239 309.1734 -88313.7418 -52840.3314 309.4010 -12186.4725 -45.5583 455125.4711 23.0848 22.1083 SMD 3035900 -21.3522 -6.11992 -24.7652 0 0 -14.9941 PRESSURE: 3035900 -11681.2 -19.6063 160.694 -19.6063 -11009 230.34 179.699 216.132 -13357.6 GPRESSURE: 3035900 483.28 -25.0784 168.84 -83.0624 1008.99 74.4435 143.103 47.0463 -1170.31 PRESSAVG: 3035900 776.97 -111.437 35.3354 -111.437 639.979 24.8126 53.7385 4.33048 -1396.29 GPRESSAVG: 3035900 782.911 -110.08 46.5854 -108.114 636.687 23.8723 46.6115 -3.54214 -1393.86 ENERGY: 3035900 6387.3236 12179.4541 4998.8596 252.3848 -113084.4673 910.0055 2.7844 0.0000 35241.6649 -53111.9903 308.7656 -88353.6552 -52930.0433 309.1559 -12015.9237 107.3209 455446.2246 6.8861 8.5808 SMD 3036000 -21.356 -5.94035 -24.4566 0 0 -36.5039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3036000 -11323.5 -210.937 -412.628 -210.937 -11423.8 -78.6749 -401.225 -97.7046 -13027.9 GPRESSURE: 3036000 718.631 -151.513 -269.031 -275.672 732.171 -145.267 -251.075 3.44793 -1023.96 PRESSAVG: 3036000 669.356 -189.36 0.0170347 -189.36 600.443 125.981 17.7014 109.66 -1376.14 GPRESSAVG: 3036000 677.026 -178.832 -3.72639 -185.965 598.807 124.503 20.9056 120.99 -1376.29 TIMING: 3036000 CPU: 70630.6, 0.0232063/step Wall: 70630.6, 0.0232063/step, 19.1066 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3036000 6420.4792 12194.4034 4979.5876 261.1629 -113335.5426 1123.9978 1.9562 0.0000 35311.5212 -53042.4343 309.3776 -88353.9555 -52856.1346 308.9354 -11925.0449 142.2797 454913.1270 -35.4458 -33.4863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3036000 WRITING COORDINATES TO DCD FILE AT STEP 3036000 WRITING COORDINATES TO RESTART FILE AT STEP 3036000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3036000 FINISHED WRITING RESTART VELOCITIES SMD 3036100 -21.2414 -5.32389 -24.6047 0 0 -26.2843 PRESSURE: 3036100 -11312.8 -67.1471 -300.042 -67.1471 -11611 175.38 -285.256 169.134 -13475.9 GPRESSURE: 3036100 850.961 77.0041 -57.2967 25.2665 498.156 93.0561 77.3946 141.037 -1177.11 PRESSAVG: 3036100 812.666 -157.783 15.6526 -157.783 527.411 -12.752 27.8006 -20.8568 -1367.54 GPRESSAVG: 3036100 805.225 -149.541 17.3627 -162.587 536.278 -21.4397 34.4899 -30.3692 -1361.1 ENERGY: 3036100 6361.9213 12282.2087 5034.8498 219.0534 -113131.9393 1163.9865 1.0239 0.0000 35053.5473 -53015.3483 307.1174 -88068.8956 -52826.9219 309.6488 -12133.2168 57.3374 453594.7174 -9.1534 -6.5323 SMD 3036200 -20.7255 -4.96711 -24.8074 0 0 -12.2686 PRESSURE: 3036200 -11021.2 -241.21 89.9913 -241.21 -11727.4 235.728 105.022 240.867 -13464.1 GPRESSURE: 3036200 1092.92 -163.383 281.31 -104.415 218.107 244.829 342.562 182.883 -1179.93 PRESSAVG: 3036200 792.933 -95.97 -25.9294 -95.97 487.145 56.6407 -12.8372 55.4179 -1296.27 GPRESSAVG: 3036200 797.017 -108.381 -42.2429 -92.5202 490.744 58.0849 -16.2583 62.5073 -1302.41 ENERGY: 3036200 6244.9582 12274.3813 5016.3098 239.5712 -113084.0718 1100.6906 1.4492 0.0000 35219.4745 -52987.2370 308.5711 -88206.7115 -52794.5174 309.1480 -12070.8790 43.7016 454282.2537 -5.3977 -4.8847 LDB: ============= START OF LOAD BALANCING ============== 70679.5 LDB: ============== END OF LOAD BALANCING =============== 70679.5 SMD 3036300 -20.829 -5.14306 -24.6967 0 0 -20.0277 PRESSURE: 3036300 -11325.9 112.129 132.161 112.129 -11553.9 -173.752 153.08 -171.414 -12961.5 GPRESSURE: 3036300 963.341 191.083 278.849 2.23697 452.939 -164.912 -43.0949 -255.099 -1031.45 PRESSAVG: 3036300 795.904 -56.2576 9.829 -56.2576 518.512 -3.54359 28.1658 -2.26109 -1173.49 GPRESSAVG: 3036300 800.963 -61.1585 18.6875 -58.0964 507.53 -0.656086 23.7524 -2.13698 -1181.39 ENERGY: 3036300 6314.2105 12185.5932 5059.0066 240.7163 -113321.4875 1158.3648 1.5812 0.0000 35410.2741 -52951.7407 310.2428 -88362.0149 -52760.6985 309.6989 -11947.0868 128.2773 453971.8415 46.9762 42.3670 LDB: ============= START OF LOAD BALANCING ============== 70681.8 LDB: TIME 70681.8 LOAD: AVG 1.54508 MAX 1.59641 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26173 LDB: TIME 70681.8 LOAD: AVG 1.54508 MAX 1.59641 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26173 LDB: ============== END OF LOAD BALANCING =============== 70681.8 SMD 3036400 -21.1951 -5.34563 -24.395 0 0 -41.0615 PRESSURE: 3036400 -11123.8 -300.72 -28.9861 -300.72 -11921 -62.1889 3.13215 -56.9006 -13478.5 GPRESSURE: 3036400 1187.49 -81.4017 106.77 -164.605 509.523 40.3097 -53.4082 -21.0417 -1078.38 PRESSAVG: 3036400 819.427 -55.2287 -97.8254 -55.2287 439.36 -57.0214 -77.0411 -52.8893 -1258.43 GPRESSAVG: 3036400 812.728 -38.64 -98.109 -60.6047 448.355 -60.6482 -67.2363 -53.3893 -1252.19 ENERGY: 3036400 6355.3075 12267.6354 5053.5775 235.9210 -113576.9789 1365.7444 3.1755 0.0000 35357.7835 -52937.8341 309.7829 -88295.6176 -52754.2541 309.9438 -12174.4514 206.2129 454367.4705 0.1205 2.9637 SMD 3036500 -21.4412 -6.01952 -24.5948 0 0 -27.2496 PRESSURE: 3036500 -11646.5 -125.757 78.8926 -125.757 -11911.5 192.623 96.5426 195.657 -13799.5 GPRESSURE: 3036500 925.111 -108.486 -6.25152 -47.1854 588.445 57.9078 62.0549 64.1739 -1285.81 PRESSAVG: 3036500 874.577 2.42679 77.5143 2.42679 473.325 37.1625 103.828 39.4704 -1357.14 GPRESSAVG: 3036500 875.25 -11.2561 82.5144 12.3521 470.615 40.2618 86.2106 34.6622 -1354.52 ENERGY: 3036500 6323.2484 12298.8133 4976.6290 235.7312 -113509.0792 1452.6854 1.3202 0.0000 35241.4131 -52979.2386 308.7633 -88220.6517 -52794.3394 309.2310 -12452.4789 75.9148 454576.4940 -3.0784 -2.8834 SMD 3036600 -21.3837 -6.35153 -24.5719 0 0 -28.9124 PRESSURE: 3036600 -11419.3 8.66531 -62.767 8.66531 -11740.9 -424.358 -33.0074 -422.46 -13685.4 GPRESSURE: 3036600 717.976 -18.4688 68.3866 47.2449 401.235 -255.896 106.747 -66.5397 -1484.35 PRESSAVG: 3036600 917.611 -35.4648 6.6982 -35.4648 453.875 23.5757 31.841 24.5068 -1435.31 GPRESSAVG: 3036600 909.223 -22.8888 -8.46443 -44.5629 444.696 24.4388 46.7266 36.1009 -1437.34 ENERGY: 3036600 6273.7108 12236.9389 4990.1193 254.0691 -113189.2090 1246.5441 1.9285 0.0000 35192.2016 -52993.6966 308.3322 -88185.8982 -52802.6347 309.0394 -12281.8470 -121.7121 455120.4261 -21.2757 -27.8074 SMD 3036700 -21.5804 -6.5878 -24.5157 0 0 -32.8846 PRESSURE: 3036700 -11071.7 43.6102 290.71 43.6102 -11386.3 -62.753 329.005 -62.634 -13866.4 GPRESSURE: 3036700 782.915 74.9694 68.5386 117.688 633.767 -160.829 138.462 -37.4397 -1526.31 PRESSAVG: 3036700 868.758 -14.2328 81.838 -14.2328 645.509 -102.15 117.014 -100.014 -1477.75 GPRESSAVG: 3036700 878.151 -24.411 91.848 -16.1353 658.684 -96.4592 115.91 -98.7376 -1482.05 ENERGY: 3036700 6383.9021 12320.0042 5010.5773 256.3883 -113229.6330 952.7065 2.7511 0.0000 35243.1167 -53060.1868 308.7783 -88303.3035 -52877.0071 309.2160 -12108.1384 -36.5421 455808.4953 12.1729 18.2608 SMD 3036800 -21.6324 -6.53277 -24.5995 0 0 -27.1316 PRESSURE: 3036800 -11024.8 -72.735 340.007 -72.735 -12185.1 366.471 371.454 365.859 -13882.2 GPRESSURE: 3036800 821.17 -71.5908 158.007 -112.038 401.05 283.881 419.936 181.029 -1543.89 PRESSAVG: 3036800 715.236 -85.8049 70.0717 -85.8049 632.645 57.6545 105.071 56.0958 -1419.96 GPRESSAVG: 3036800 712.744 -84.0985 67.2634 -83.7406 641.941 50.9429 106.167 46.5777 -1412.48 ENERGY: 3036800 6418.7537 12334.6609 4987.5300 251.6865 -113648.4992 1267.4843 2.3666 0.0000 35349.1885 -53036.8287 309.7076 -88386.0172 -52856.5967 309.4408 -12364.0361 -107.2224 454621.9440 -24.0261 -19.2655 SMD 3036900 -21.8248 -6.36498 -24.3633 0 0 -43.614 PRESSURE: 3036900 -11225.2 120.317 -384.021 120.317 -12209.1 243.26 -347.512 244.711 -14437.4 GPRESSURE: 3036900 662.552 -145.904 -155.743 -107.899 42.7642 243.228 -192.563 -0.943428 -2087.83 PRESSAVG: 3036900 896.281 -142.731 41.8566 -142.731 583.001 87.8814 74.9154 90.1299 -1379.92 GPRESSAVG: 3036900 893.609 -141.239 40.9487 -141.006 575.546 83.7807 79.6833 98.9252 -1382.03 ENERGY: 3036900 6351.2380 12253.2540 4970.9294 239.0333 -113161.5464 845.3951 4.1471 0.0000 35437.5137 -53060.0358 310.4815 -88497.5495 -52865.2871 309.9797 -12623.8961 -460.8381 455423.5835 33.1199 29.0404 SMD 3037000 -21.665 -6.04884 -24.1413 0 0 -59.1089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3037000 -11186 184.831 162.38 184.831 -11121.9 -25.0367 196.57 -25.5177 -13769.8 GPRESSURE: 3037000 826.216 95.7445 -13.7363 233.563 791.762 108.478 85.5914 122.842 -1658.58 PRESSAVG: 3037000 802.615 -79.8369 108.738 -79.8369 596.03 30.971 147.537 34.2809 -1406.31 GPRESSAVG: 3037000 805.419 -81.9367 108.16 -78.1428 593.139 37.3864 133.545 18.7945 -1411.33 TIMING: 3037000 CPU: 70653.7, 0.0231653/step Wall: 70653.7, 0.0231653/step, 19.0663 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3037000 6486.9780 12221.7076 5035.9102 258.4893 -113472.3733 1302.8895 2.7739 0.0000 35026.0238 -53137.6010 306.8762 -88163.6249 -52950.6645 309.2217 -12025.9139 -13.5354 454895.5342 -2.5557 -4.2586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3037000 WRITING COORDINATES TO DCD FILE AT STEP 3037000 WRITING COORDINATES TO RESTART FILE AT STEP 3037000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3037000 FINISHED WRITING RESTART VELOCITIES SMD 3037100 -21.4112 -5.83709 -24.4195 0 0 -39.8457 PRESSURE: 3037100 -11444.4 -431.775 -132.661 -431.775 -11463.8 -480.85 -99.5441 -485.834 -14308.5 GPRESSURE: 3037100 808.478 -196.64 -111.361 -211.68 1006.83 -271.874 -47.264 -216.001 -1724.07 PRESSAVG: 3037100 782.868 -121.129 32.7247 -121.129 721.84 -50.6237 66.946 -54.4866 -1485.24 GPRESSAVG: 3037100 789.587 -126.252 34.6938 -113.925 719.324 -51.1372 67.9407 -41.0881 -1489.94 ENERGY: 3037100 6524.4866 12193.2183 4971.4207 239.0738 -113589.0751 1478.4851 3.1950 0.0000 35187.2908 -52991.9048 308.2892 -88179.1956 -52817.1603 308.7010 -12405.5654 30.4137 454627.0849 6.4911 6.3238 SMD 3037200 -21.3272 -5.40297 -24.6152 0 0 -26.3215 PRESSURE: 3037200 -10860 22.0712 45.7827 22.0712 -11674.5 101.715 85.5235 101.727 -14162.3 GPRESSURE: 3037200 977.155 77.3358 66.8206 93.4725 874.644 88.4723 73.2941 377.405 -1625.8 PRESSAVG: 3037200 885.959 -67.7092 37.9281 -67.7092 580.488 7.44143 71.2401 7.34727 -1513.7 GPRESSAVG: 3037200 876.797 -60.5305 41.7751 -69.2926 578.524 4.01187 63.2899 10.7707 -1506.34 ENERGY: 3037200 6466.5612 12417.0065 5020.5548 256.3685 -113461.9180 1330.0377 3.1127 0.0000 35002.5079 -52965.7688 306.6702 -87968.2767 -52782.1328 308.9863 -12232.2576 75.3325 455403.2221 -15.7500 -17.0061 SMD 3037300 -21.2595 -5.55321 -24.5867 0 0 -28.3696 PRESSURE: 3037300 -10951 -24.9255 287.369 -24.9255 -11856.8 107.587 319.949 119.524 -13875.6 GPRESSURE: 3037300 927.927 7.25012 14.6879 -3.9034 532.468 12.2879 142.167 -32.4961 -1669.43 PRESSAVG: 3037300 774.666 -88.4832 29.0755 -88.4832 616.032 -66.0623 66.7615 -58.6415 -1358.23 GPRESSAVG: 3037300 776.003 -92.6859 21.2329 -92.3032 610.838 -68.6692 80.8845 -65.6661 -1358.47 ENERGY: 3037300 6429.0688 12123.6491 4970.2127 241.4151 -113512.0667 1269.1254 2.2629 0.0000 35440.8282 -53035.5046 310.5105 -88476.3327 -52850.7148 309.6436 -12227.7893 -69.6792 455408.0882 10.8219 9.4558 SMD 3037400 -21.3998 -5.79118 -24.4563 0 0 -37.5003 PRESSURE: 3037400 -11062 -20.7021 47.7678 -20.7021 -11448 -226.797 74.2226 -222.796 -13443.5 GPRESSURE: 3037400 1121.56 -3.16099 -115.111 -49.439 882.556 -211.393 25.621 -17.0848 -1230.82 PRESSAVG: 3037400 754.575 -19.2403 52.5274 -19.2403 585.728 -13.0603 78.2557 -7.13462 -1338.99 GPRESSAVG: 3037400 751.352 -17.6788 56.1163 -29.3823 595.907 -9.15493 64.8591 -9.89962 -1336.53 ENERGY: 3037400 6407.1068 12196.7351 4919.4223 263.2838 -113846.0397 1648.5913 1.9123 0.0000 35371.6534 -53037.3348 309.9044 -88408.9882 -52850.8024 309.3238 -11984.4653 257.7650 455466.2165 0.4386 3.5754 SMD 3037500 -21.8798 -6.04566 -24.8068 0 0 -13.2149 PRESSURE: 3037500 -11903.7 -158.665 18.4591 -158.665 -11544.6 -62.43 52.2635 -51.6663 -13493.3 GPRESSURE: 3037500 399.523 -58.2008 -119.984 -35.3197 450.299 224.931 48.3763 -16.1596 -1560.99 PRESSAVG: 3037500 689.799 -65.5085 -34.6993 -65.5085 725.236 -29.5453 -3.70753 -21.5292 -1355.04 GPRESSAVG: 3037500 700.872 -70.3115 -32.4411 -56.6166 721.364 -24.3039 -2.20933 -21.2091 -1358.02 ENERGY: 3037500 6611.0822 12151.0872 4921.3368 244.0005 -113552.4334 1359.0972 3.1960 0.0000 35218.0524 -53044.5811 308.5587 -88262.6336 -52858.8013 309.5918 -12313.8559 -237.0552 456341.3985 19.9986 21.4064 SMD 3037600 -21.9072 -6.48272 -24.6524 0 0 -24.0116 PRESSURE: 3037600 -11476.1 218.319 -159.527 218.319 -10683.2 -179.625 -133.861 -164.078 -12882.6 GPRESSURE: 3037600 1013.78 136.249 -41.234 162.244 1047.41 -250.342 -264.561 -127.737 -889.166 PRESSAVG: 3037600 673.478 9.73543 8.11395 9.73543 738.49 -10.3005 37.087 -0.50148 -1449.2 GPRESSAVG: 3037600 668.959 20.8737 10.3406 6.29833 735.235 -10.3964 47.8019 0.559985 -1449.39 ENERGY: 3037600 6428.7614 12112.8685 5024.0314 238.7985 -113392.7830 1342.4005 2.2427 0.0000 35161.3492 -53082.3308 308.0619 -88243.6800 -52897.5588 309.4112 -11680.6327 390.6740 455703.3229 -12.4107 -15.0669 SMD 3037700 -21.9935 -6.41165 -24.4626 0 0 -37.2661 PRESSURE: 3037700 -10913.1 -16.6476 -5.90251 -16.6476 -10913.1 65.9936 27.1225 78.7793 -13353.6 GPRESSURE: 3037700 1319.63 -33.0264 2.1415 -87.886 1200.1 111.666 -97.7651 3.386 -996.652 PRESSAVG: 3037700 805.896 -31.4366 53.6632 -31.4366 658.347 -160.337 86.1736 -145.797 -1426.79 GPRESSAVG: 3037700 805.564 -35.1355 44.3651 -29.4744 662.423 -177.846 80.4299 -139.185 -1419.18 ENERGY: 3037700 6319.9709 12405.0475 4991.3440 238.9215 -113615.9283 1358.4931 3.0189 0.0000 35241.9292 -53057.2032 308.7679 -88299.1324 -52866.4323 309.1484 -11726.5899 507.6921 455043.1099 12.4840 16.2701 SMD 3037800 -21.6415 -5.90526 -24.3792 0 0 -43.136 PRESSURE: 3037800 -11901.4 -224.402 -209.203 -224.402 -11890.4 -9.40118 -186.959 10.5319 -13945.1 GPRESSURE: 3037800 511.57 -14.1535 -241.624 -293.669 506.764 -24.791 -56.4416 -53.3054 -1329.06 PRESSAVG: 3037800 834.239 -45.3071 -46.9647 -45.3071 644.404 -38.2592 -18.6103 -19.464 -1498.98 GPRESSAVG: 3037800 829.998 -46.7736 -33.5772 -46.048 645.695 -29.7578 -10.389 -22.5286 -1496.03 ENERGY: 3037800 6468.1318 12269.6790 5058.5862 254.5825 -113569.1216 1356.5111 2.3544 0.0000 35159.0797 -53000.1970 308.0420 -88159.2767 -52813.5808 309.7116 -12578.9588 -103.5766 455244.1713 -6.7785 -6.7801 SMD 3037900 -21.3716 -4.84341 -24.6181 0 0 -26.6028 PRESSURE: 3037900 -11445.1 -247.751 -94.7422 -247.751 -11762.6 -94.6642 -66.0076 -82.3449 -14137.3 GPRESSURE: 3037900 785.425 -416.026 -122.347 -381.287 586.415 -20.1878 5.41628 53.3964 -1645.17 PRESSAVG: 3037900 761.771 5.33325 -0.360055 5.33325 564.828 -117.04 26.3889 -103.447 -1307.32 GPRESSAVG: 3037900 767.821 4.11583 -8.01517 0.0588779 561.851 -112.172 17.7147 -95.612 -1320.7 ENERGY: 3037900 6481.2791 12225.0366 4979.8975 261.6901 -113488.9499 1204.4389 2.0025 0.0000 35317.2670 -53017.3381 309.4279 -88334.6051 -52833.0823 309.9630 -12448.3192 -91.1110 455356.5650 6.4248 2.9915 SMD 3038000 -21.4212 -5.01195 -24.7426 0 0 -18.0225 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3038000 WRITING COORDINATES TO RESTART FILE AT STEP 3038000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3038000 -11644.2 274.091 -56.3544 274.091 -12553.4 -391.075 -34.5371 -383.107 -14817.3 GPRESSURE: 3038000 454.554 -11.8018 -184.348 18.2188 -59.6523 -233.101 -42.0036 -100.609 -2400.12 PRESSAVG: 3038000 845.626 -58.695 -34.0066 -58.695 594.94 -39.5475 -8.72763 -27.7985 -1459.06 GPRESSAVG: 3038000 845.141 -54.7725 -29.5958 -60.3125 599.784 -33.1767 2.5951 -36.6002 -1453.21 TIMING: 3038000 CPU: 70677, 0.0232908/step Wall: 70677, 0.0232908/step, 19.1632 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3038000 6501.4870 12257.0166 4950.8069 258.9095 -113335.5804 985.4754 2.0859 0.0000 35343.5466 -53036.2524 309.6582 -88379.7990 -52850.3771 310.0690 -13004.9541 -668.4046 454882.1046 -6.1634 -2.7631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3038000 WRITING VELOCITIES TO RESTART FILE AT STEP 3038000 FINISHED WRITING RESTART VELOCITIES SMD 3038100 -21.3551 -5.45219 -24.4932 0 0 -35.4172 PRESSURE: 3038100 -11241.3 321.587 362.519 321.587 -11453.6 -10.4482 384.41 -3.33998 -13606 GPRESSURE: 3038100 982.702 42.6092 87.5968 10.1226 1021.62 172.555 97.0897 106.093 -1264.55 PRESSAVG: 3038100 833.563 47.7344 79.3487 47.7344 579.039 10.4234 100.029 15.392 -1392.85 GPRESSAVG: 3038100 830.995 42.0099 75.9948 56.7212 575.732 -0.772347 89.508 17.3956 -1392.8 ENERGY: 3038100 6417.6565 12361.8778 5004.1398 261.2757 -113514.3211 1251.6950 1.7009 0.0000 35273.1837 -52942.7915 309.0417 -88215.9753 -52759.2112 310.7606 -12100.3236 246.5889 454345.3132 6.5840 4.6437 SMD 3038200 -21.2141 -5.61805 -24.497 0 0 -35.2268 PRESSURE: 3038200 -11195.7 -34.0974 307.156 -34.0974 -11255.9 -406.294 318.817 -396.13 -13617.2 GPRESSURE: 3038200 1244.63 -3.5066 144.147 -202.251 964.004 -24.8483 201.436 72.0744 -1126.57 PRESSAVG: 3038200 823.339 -27.5976 33.3708 -27.5976 603.268 -15.3875 51.1674 -6.55155 -1469.99 GPRESSAVG: 3038200 818.854 -26.1055 30.17 -30.1747 592.759 -1.4155 53.1345 -8.0381 -1470.59 ENERGY: 3038200 6467.7630 12259.2644 4971.4388 252.0168 -113502.5209 1255.5822 1.0420 0.0000 35380.1794 -52915.2341 309.9791 -88295.4135 -52729.9809 310.6012 -12022.9234 360.6865 453800.4600 -14.4628 -19.6585 SMD 3038300 -20.9394 -5.36449 -24.7255 0 0 -19.4167 PRESSURE: 3038300 -11830 59.1042 149.355 59.1042 -12010.5 426.331 169.571 427.14 -14407.7 GPRESSURE: 3038300 433.513 148.03 236.137 75.0221 -30.9628 99.7542 232.027 157.004 -1945.97 PRESSAVG: 3038300 754.192 -137.028 -30.8398 -137.028 687.893 24.0473 -16.2223 30.4923 -1408.77 GPRESSAVG: 3038300 765.534 -135.23 -22.189 -130.609 687.019 7.0225 -25.8588 26.0866 -1412.84 ENERGY: 3038300 6441.8109 12336.7455 4981.4502 252.3377 -113287.8163 1040.8934 0.9608 0.0000 35247.8257 -52985.7921 308.8195 -88233.6178 -52796.2185 310.1571 -12749.3914 -514.4741 455325.7884 11.1063 13.2363 SMD 3038400 -21.0386 -4.89032 -24.799 0 0 -14.3816 PRESSURE: 3038400 -11473.3 19.6348 -252.519 19.6348 -11270.4 388.249 -231.032 386.662 -14277.9 GPRESSURE: 3038400 708.636 -133.548 -55.6098 -150.144 696.373 342.578 64.6128 224.682 -1715.64 PRESSAVG: 3038400 779.038 -17.7458 9.17118 -17.7458 704.727 59.9448 32.469 57.6449 -1473.79 GPRESSAVG: 3038400 772.962 -24.9541 9.31418 -23.8864 706.739 66.6138 44.3682 61.2603 -1474.48 ENERGY: 3038400 6424.8230 12146.2268 5028.7226 247.4446 -113242.2788 1084.3134 2.8584 0.0000 35252.0134 -53055.8764 308.8562 -88307.8899 -52868.4041 309.4251 -12340.5227 -103.5446 455968.2983 3.3262 1.7410 SMD 3038500 -21.3811 -4.94602 -24.4691 0 0 -37.3758 PRESSURE: 3038500 -11699.9 -394.143 92.14 -394.143 -11487.9 492.117 104.719 494.559 -14265.1 GPRESSURE: 3038500 679.067 -277.379 9.44659 -346.649 519.15 276.098 -86.2366 330.254 -1784.37 PRESSAVG: 3038500 745.488 -48.9842 24.1995 -48.9842 684.375 59.0279 40.5879 58.3195 -1422.09 GPRESSAVG: 3038500 749.11 -40.3486 11.8307 -47.3945 682.847 56.7244 36.9976 65.4831 -1420.66 ENERGY: 3038500 6457.4351 12218.7935 5012.8677 255.5143 -113382.4417 1149.3763 1.5021 0.0000 35206.4077 -53080.5450 308.4566 -88286.9528 -52899.4111 309.1545 -12484.3154 -195.3844 455793.5332 2.5915 3.7644 SMD 3038600 -21.3464 -4.88369 -24.565 0 0 -30.7813 PRESSURE: 3038600 -11560.6 -200.454 -297.601 -200.454 -11110.2 -148.725 -278.086 -137.38 -13608 GPRESSURE: 3038600 597.783 -20.2481 -73.037 -182.08 679.758 29.7813 -340.625 -54.0433 -1441.51 PRESSAVG: 3038600 730.556 -75.9207 -124.747 -75.9207 749.847 -0.649058 -108.549 6.79621 -1442.89 GPRESSAVG: 3038600 727.046 -76.0019 -125.554 -73.3907 753.256 14.6121 -96.1261 -4.46386 -1442.75 ENERGY: 3038600 6333.2626 12317.1637 4978.4719 249.2540 -112798.1659 801.1707 1.3177 0.0000 35081.6684 -53035.8568 307.3638 -88117.5252 -52848.9244 308.7935 -12092.9330 -54.6577 456370.6475 12.5036 12.5190 SMD 3038700 -21.0112 -4.97479 -24.7053 0 0 -21.0981 PRESSURE: 3038700 -11243.3 -348.721 -105.502 -348.721 -11159.5 238.276 -93.4458 254.68 -13471.3 GPRESSURE: 3038700 1088.16 -23.6229 -140.323 -171.669 788.53 224.955 -52.9941 330.971 -1251.52 PRESSAVG: 3038700 745.169 -79.6784 48.9115 -79.6784 613.854 99.4918 60.7035 112.27 -1379.75 GPRESSAVG: 3038700 751.233 -75.3222 49.8706 -84.9268 612.154 88.7 64.9667 117.514 -1380.54 ENERGY: 3038700 6435.0320 12242.3689 4942.0027 238.1892 -113434.8758 1342.3097 0.8598 0.0000 35198.5685 -53035.5449 308.3880 -88234.1135 -52851.3492 307.5523 -11958.0674 208.3902 454713.4210 -6.9088 -5.7187 SMD 3038800 -21.0253 -5.68658 -24.4669 0 0 -37.7342 PRESSURE: 3038800 -11207.5 -228.263 -278.923 -228.263 -11652.5 -258.549 -266.57 -245.435 -14013.4 GPRESSURE: 3038800 653.938 -169.153 -303.128 -96.0949 390.757 -75.1585 -189.844 29.0841 -1646.12 PRESSAVG: 3038800 767.823 -140.46 -12.2823 -140.46 681.327 86.0619 1.08683 102.374 -1440.19 GPRESSAVG: 3038800 757.366 -144.887 -1.15844 -135.239 683.881 76.4558 -4.72794 109.994 -1439.18 ENERGY: 3038800 6400.3039 12109.0270 4938.9238 255.5515 -113393.2718 1181.9879 1.1027 0.0000 35461.1460 -53045.2289 310.6885 -88506.3749 -52857.2975 308.6024 -12291.1414 -200.4761 455056.5085 2.9860 0.6908 SMD 3038900 -21.4638 -5.8806 -24.4042 0 0 -42.159 PRESSURE: 3038900 -10176.5 -223.707 -219.469 -223.707 -11074.9 -64.6489 -197.726 -62.3968 -13182.3 GPRESSURE: 3038900 1558.04 -152.208 -285.726 -200.375 795.938 52.7421 -237.929 116.445 -940.414 PRESSAVG: 3038900 828.409 -71.0261 -44.0677 -71.0261 505.087 93.996 -25.505 103.524 -1363.8 GPRESSAVG: 3038900 837.843 -75.1059 -47.7252 -73.7681 501.695 108.699 -35.8629 95.6003 -1362.31 ENERGY: 3038900 6395.1794 12387.3012 5015.8263 250.5661 -113058.4701 1051.8832 1.6034 0.0000 34976.2779 -52979.8326 306.4404 -87956.1105 -52792.0336 308.7629 -11477.9020 471.1885 455285.6447 -10.1009 -7.5907 SMD 3039000 -21.9056 -5.97381 -24.3102 0 0 -48.7604 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3039000 -11726.7 -183.245 77.0669 -183.245 -11778.9 -34.2418 101.432 -28.5007 -13877.7 GPRESSURE: 3039000 617.586 -3.61557 -11.1847 78.0134 538.875 231.554 -3.66871 159.357 -1588.5 PRESSAVG: 3039000 860.798 -136.517 51.1799 -136.517 655.728 -3.45336 70.8771 -3.14211 -1497.61 GPRESSAVG: 3039000 860.808 -138.754 47.3535 -136.825 668.592 -8.6758 79.4654 -5.87774 -1494.28 TIMING: 3039000 CPU: 70700.2, 0.0232163/step Wall: 70700.2, 0.0232163/step, 19.0954 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3039000 6453.0417 12252.4401 5005.2137 239.6843 -113389.5493 1292.2452 2.4766 0.0000 35315.3128 -52829.1349 309.4108 -88144.4477 -52647.6596 309.2238 -12461.1136 -144.0137 455317.3204 6.3069 11.7063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3039000 WRITING COORDINATES TO DCD FILE AT STEP 3039000 WRITING COORDINATES TO RESTART FILE AT STEP 3039000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3039000 FINISHED WRITING RESTART VELOCITIES SMD 3039100 -22.1142 -6.33949 -24.2226 0 0 -54.9184 PRESSURE: 3039100 -11203.9 -152.071 -67.93 -152.071 -11243 26.7882 -48.5524 27.6632 -13404.2 GPRESSURE: 3039100 1270.64 19.0476 -78.9665 -53.9368 976.238 190.86 -30.1466 6.33299 -1068.43 PRESSAVG: 3039100 925.394 -89.4772 37.1569 -89.4772 696.194 104.202 58.711 109.072 -1519.9 GPRESSAVG: 3039100 924.195 -89.2908 42.0394 -86.4069 693.265 97.3183 55.3346 108.517 -1524.74 ENERGY: 3039100 6345.8534 12357.9573 5038.2853 238.0057 -113525.4653 1324.9472 1.9435 0.0000 35268.2654 -52950.2074 308.9986 -88218.4728 -52764.0471 310.0381 -11950.3694 392.8163 455582.1277 33.8944 30.9076 SMD 3039200 -21.9514 -6.69401 -24.5803 0 0 -30.1358 PRESSURE: 3039200 -12172.7 188.288 -18.2363 188.288 -11614.4 -18.5941 -1.02683 -16.6753 -14282.3 GPRESSURE: 3039200 248.03 128.617 155.549 316.758 617.899 -61.2117 -30.4477 -109.996 -1872.88 PRESSAVG: 3039200 850.333 -97.7791 42.2281 -97.7791 650.363 -9.57977 61.5266 -9.03244 -1504.77 GPRESSAVG: 3039200 848.883 -88.5289 44.8951 -99.8173 636.481 -7.62295 51.8483 -7.57476 -1502.44 ENERGY: 3039200 6486.3853 12248.0254 5059.9584 244.7609 -113303.8276 1237.9747 1.7199 0.0000 35065.0216 -52959.9815 307.2179 -88025.0031 -52773.2353 308.9321 -12689.7967 -335.6507 456897.1942 -1.3562 -5.6910 SMD 3039300 -21.8648 -6.97476 -24.588 0 0 -29.6642 PRESSURE: 3039300 -11433 -109.446 300.245 -109.446 -11363.3 28.2351 307.792 23.0343 -13567.9 GPRESSURE: 3039300 649.583 -5.74223 388.743 -163.774 612.94 -24.6803 226.118 8.08967 -1273.3 PRESSAVG: 3039300 868.907 -105.877 38.9126 -105.877 549.705 -34.5111 48.2327 -37.8755 -1384.88 GPRESSAVG: 3039300 861.944 -104.299 34.5496 -96.3671 552.946 -31.1642 59.8579 -48.7981 -1386.6 ENERGY: 3039300 6429.0874 12416.1755 5019.5598 256.5343 -113350.9754 1195.1448 0.4861 0.0000 35039.4770 -52994.5107 306.9941 -88033.9876 -52812.9050 308.9476 -12121.4114 -3.5931 456211.5392 11.2453 9.4303 SMD 3039400 -22.0258 -6.7462 -24.3691 0 0 -44.9454 PRESSURE: 3039400 -10820 -139.22 161.311 -139.22 -11322.7 -291.177 169.351 -285.321 -13709.8 GPRESSURE: 3039400 1233.92 90.7414 112.562 -178.982 907.555 -203.366 138.988 -137.915 -1352.17 PRESSAVG: 3039400 732.76 -72.6224 10.2746 -72.6224 558.345 -91.8394 18.4806 -93.0673 -1398.33 GPRESSAVG: 3039400 727.837 -81.5763 -1.46118 -81.7341 564.281 -89.272 11.9949 -84.68 -1394.8 ENERGY: 3039400 6424.1053 12245.6731 5020.8371 241.2300 -113527.2054 1507.9944 0.7374 0.0000 35168.0126 -52918.6154 308.1203 -88086.6280 -52736.5075 309.1332 -11950.8059 263.1006 455278.4878 -35.7417 -34.2274 SMD 3039500 -22.2184 -6.49897 -24.3688 0 0 -45.0374 PRESSURE: 3039500 -11357.3 -241.255 277.531 -241.255 -11641.8 9.82365 284.326 8.20129 -13932.7 GPRESSURE: 3039500 713.506 -263.21 198.638 -206.639 606.354 -6.69668 307.146 145.991 -1565.81 PRESSAVG: 3039500 803.684 -33.0888 144.916 -33.0888 682.452 -43.5065 153.829 -40.6409 -1551.89 GPRESSAVG: 3039500 811.814 -19.7269 147.375 -29.639 674.363 -51.9041 157.877 -33.9168 -1551.88 ENERGY: 3039500 6426.1937 12154.1047 5029.4497 272.0709 -113619.7596 1396.3868 1.1924 0.0000 35303.3492 -53037.0123 309.3060 -88340.3614 -52843.9661 309.3852 -12310.6056 -81.9822 454604.9498 -21.9171 -21.9010 SMD 3039600 -22.1968 -6.42206 -23.9812 0 0 -72.0324 PRESSURE: 3039600 -11247.3 -436.089 401.667 -436.089 -11268.8 245.672 413.191 243.955 -13266.1 GPRESSURE: 3039600 678.858 -236.621 166.818 -219.906 937.764 224.337 306.88 95.9863 -1051.66 PRESSAVG: 3039600 877.442 -96.6108 159.695 -96.6108 594.428 -30.7046 168.265 -32.1249 -1453.57 GPRESSAVG: 3039600 893.242 -96.6153 162.412 -95.983 595.297 -21.6113 169.459 -33.0448 -1456.89 ENERGY: 3039600 6397.1167 12334.3686 5016.3066 235.7925 -113782.8354 1582.1009 1.6375 0.0000 35206.7936 -53008.7190 308.4600 -88215.5126 -52822.4037 309.5542 -11927.4175 188.3215 454780.8572 6.1014 10.5499 SMD 3039700 -21.6192 -6.03808 -24.2703 0 0 -52.0197 PRESSURE: 3039700 -10902.9 29.0136 245.275 29.0136 -11699.3 -116.131 251.404 -116.55 -13528.1 GPRESSURE: 3039700 1132.24 -119.832 220.266 16.8249 430.147 -108.171 212.132 -129.227 -1365.64 PRESSAVG: 3039700 848.192 -62.5485 141.979 -62.5485 631.215 54.7493 149.332 54.6454 -1474.64 GPRESSAVG: 3039700 835.511 -71.9737 139.052 -63.9793 638.595 54.0204 147.363 54.7273 -1468.16 ENERGY: 3039700 6308.9372 12340.0358 5022.6123 255.8010 -113106.8483 1017.9712 1.3407 0.0000 35278.0233 -52882.1267 309.0841 -88160.1500 -52698.3932 309.3125 -12043.4092 65.5820 455330.8465 1.5898 1.9824 SMD 3039800 -21.9288 -5.98233 -24.3778 0 0 -44.6227 PRESSURE: 3039800 -11456.6 -199.178 414.805 -199.178 -11674.7 -50.4472 415.153 -61.4996 -13869.3 GPRESSURE: 3039800 850.398 -133.306 275.977 -136.208 681.704 -63.5824 171.628 -164.208 -1612.91 PRESSAVG: 3039800 811.331 -71.9893 66.3272 -71.9893 484.924 -57.9255 67.6846 -65.4143 -1222.12 GPRESSAVG: 3039800 815.965 -69.3455 72.2914 -75.4968 485.327 -71.9271 51.1378 -56.6368 -1227.97 ENERGY: 3039800 6376.6681 12360.1408 5048.5877 263.1179 -113491.3295 1131.5571 1.0201 0.0000 35324.6416 -52985.5962 309.4925 -88310.2378 -52792.2405 309.4550 -12333.5333 -26.9368 455726.4737 24.7108 24.4401 SMD 3039900 -22.0499 -6.3481 -24.4199 0 0 -41.7652 PRESSURE: 3039900 -11920.5 -101.777 245.839 -101.777 -11607.2 57.8739 232.766 48.5978 -13727.1 GPRESSURE: 3039900 588.768 -155.508 163.19 -233.515 531.488 14.828 51.3259 21.0596 -1438.4 PRESSAVG: 3039900 834.567 -33.845 67.3044 -33.845 448.435 -22.8648 61.9432 -33.1029 -1317.64 GPRESSAVG: 3039900 836.862 -39.8398 66.2493 -29.282 442.653 -14.4944 71.9644 -39.017 -1315.59 ENERGY: 3039900 6372.6424 12387.8359 5081.6075 240.7352 -113414.6163 1247.7278 0.9088 0.0000 35169.4278 -52913.7308 308.1327 -88083.1586 -52728.5178 309.9043 -12418.2496 -106.0468 455556.3026 -11.5449 -12.0232 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3040000 -21.5996 -6.89764 -24.4444 0 0 -40.1318 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3040000 -11888.7 -179.657 237.383 -179.657 -11875.9 204.184 236.445 197.295 -14491.5 GPRESSURE: 3040000 573.109 -230.025 275.457 -208.303 384.269 -39.4551 5.96271 -101.504 -2021.08 PRESSAVG: 3040000 711.577 -141.388 100.276 -141.388 556.766 54.3777 98.9697 47.9509 -1291.84 GPRESSAVG: 3040000 706.41 -147.655 100.621 -138.691 558.13 61.832 98.6571 46.2475 -1296.91 TIMING: 3040000 CPU: 70723.5, 0.0232218/step Wall: 70723.5, 0.0232218/step, 19.0935 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040000 6400.9914 12340.8322 5039.4860 260.7540 -113226.4881 1044.5241 0.4948 0.0000 35254.6514 -52884.7541 308.8793 -88139.4055 -52699.1554 309.2546 -12752.0317 -354.5665 454951.1335 -7.8330 -10.7885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3040000 WRITING COORDINATES TO DCD FILE AT STEP 3040000 WRITING COORDINATES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART VELOCITIES SMD 3040100 -21.1566 -6.70224 -24.9106 0 0 -7.81161 PRESSURE: 3040100 -11273.9 16.671 120.723 16.671 -11467.5 240.943 105.451 239.583 -13576.7 GPRESSURE: 3040100 911.311 7.48607 57.6964 -60.5776 893.537 223.385 -24.4285 176.646 -1283.07 PRESSAVG: 3040100 792.18 -110.62 149.628 -110.62 584.815 48.3817 145.575 42.8481 -1319 GPRESSAVG: 3040100 785.478 -102.98 153.597 -112.038 586.251 35.3989 151.785 38.4165 -1319.98 ENERGY: 3040100 6415.5303 12258.8383 5052.1722 242.9698 -113688.7041 1429.7464 0.7865 0.0000 35358.7857 -52929.8749 309.7917 -88288.6607 -52745.5500 309.4830 -12106.0405 173.9244 453742.3703 19.3330 17.2496 SMD 3040200 -21.3182 -7.06246 -24.4906 0 0 -37.0578 PRESSURE: 3040200 -11849.8 -47.3636 458.261 -47.3636 -11505.1 377.502 449.928 377.442 -13447.1 GPRESSURE: 3040200 701.631 -188.161 150.303 -206.082 532.534 406.441 41.4956 293.916 -1227.71 PRESSAVG: 3040200 711.496 -188.55 165.193 -188.55 475.887 128.406 153.534 125.302 -1172.86 GPRESSAVG: 3040200 713.469 -188.295 164.404 -196.148 473.015 127.938 149.624 137.822 -1167.89 ENERGY: 3040200 6457.3728 12329.9671 5069.3350 256.2914 -113443.1789 1226.9583 2.2405 0.0000 35147.4021 -52953.6117 307.9397 -88101.0138 -52767.0388 309.8952 -12267.3530 2.1504 454096.8676 4.8418 6.1986 LDB: ============= START OF LOAD BALANCING ============== 70772.5 LDB: ============== END OF LOAD BALANCING =============== 70772.5 SMD 3040300 -21.3891 -6.87998 -24.6401 0 0 -26.7429 PRESSURE: 3040300 -11040.1 -346.334 421.393 -346.334 -11336.1 523.204 409.383 533.347 -13186.8 GPRESSURE: 3040300 1203.85 -276.391 298.116 -152.863 749.4 185.981 207.535 226.909 -1009.94 PRESSAVG: 3040300 804.69 -177.311 200.377 -177.311 479.559 122.93 194.369 126.118 -1252.43 GPRESSAVG: 3040300 816.183 -170.18 194.577 -171.813 473.616 128.208 204.107 121.689 -1255.17 ENERGY: 3040300 6372.3767 12238.9954 5078.9124 276.8640 -113341.7318 1208.1189 2.8496 0.0000 35227.2775 -52936.3375 308.6395 -88163.6149 -52748.3160 309.6213 -11854.3408 314.4350 453447.5126 10.6061 11.5441 LDB: ============= START OF LOAD BALANCING ============== 70774.8 LDB: TIME 70774.8 LOAD: AVG 1.54002 MAX 1.60202 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25617 LDB: TIME 70774.8 LOAD: AVG 1.54002 MAX 1.60202 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25617 LDB: ============== END OF LOAD BALANCING =============== 70774.8 SMD 3040400 -21.1354 -6.98392 -24.7376 0 0 -20.037 PRESSURE: 3040400 -11431.2 -421.782 201.33 -421.782 -10882.8 277.099 184.814 280.74 -13745 GPRESSURE: 3040400 651.909 -237.314 89.7531 -243.051 1000.19 222.246 68.634 227.774 -1454.72 PRESSAVG: 3040400 691.039 -136.783 141.907 -136.783 672.946 114.915 133.787 125.539 -1366.1 GPRESSAVG: 3040400 688.586 -134.329 146.881 -134.034 681.801 116.993 131.688 121.797 -1362.88 ENERGY: 3040400 6383.0448 12344.6254 5054.5111 265.4146 -113479.1939 1102.8241 1.4585 0.0000 35364.1301 -52963.1854 309.8385 -88327.3155 -52769.8602 310.2823 -12019.6555 65.7927 454402.8671 -0.7051 2.5034 SMD 3040500 -20.8766 -7.2576 -24.7563 0 0 -18.8067 PRESSURE: 3040500 -11608.5 198.172 217.456 198.172 -11365 -259.648 206.548 -260.253 -13380.7 GPRESSURE: 3040500 854.144 150.948 202.26 -0.746441 674.908 -42.4838 89.029 48.0347 -1186.76 PRESSAVG: 3040500 648.844 -157.002 39.4286 -157.002 647.956 26.552 30.0042 31.5892 -1256.71 GPRESSAVG: 3040500 646.027 -159.223 34.7507 -166.146 651.592 21.4526 30.9481 35.7919 -1259.19 ENERGY: 3040500 6367.9383 12233.4635 5068.9287 238.2279 -113368.0999 1098.7950 1.3342 0.0000 35374.3153 -52985.0970 309.9277 -88359.4123 -52795.8587 309.6910 -12118.0596 114.0978 454899.7386 13.3626 12.8111 SMD 3040600 -21.2892 -7.76279 -25.0503 0 -0 1.55098 PRESSURE: 3040600 -11453.7 -148.47 151.35 -148.47 -11496.2 -131.071 154.174 -127.202 -13674 GPRESSURE: 3040600 888.62 37.507 -49.4397 -195.644 717.254 113.271 126.27 -68.318 -1477.64 PRESSAVG: 3040600 713.138 -95.1744 18.0731 -95.1744 666.768 -163.484 11.7583 -161.751 -1342.24 GPRESSAVG: 3040600 711.989 -102.328 21.6369 -101.13 667.144 -155.097 8.81137 -160.803 -1343.42 ENERGY: 3040600 6516.5784 12143.5397 5050.9633 246.0686 -113386.3409 1195.9620 1.1942 0.0000 35289.3182 -52942.7165 309.1831 -88232.0347 -52760.1714 308.8355 -12207.9630 42.7451 455709.9662 12.5555 11.9059 SMD 3040700 -21.075 -8.1036 -25.6499 0 -0 43.1419 PRESSURE: 3040700 -12039.3 -233.804 382.594 -233.804 -11531.7 -373.987 395.215 -382.759 -13975 GPRESSURE: 3040700 342.303 29.7913 246.422 -84.0569 469.211 -192.184 274.782 -231 -1900.59 PRESSAVG: 3040700 803.599 -219.715 82.7092 -219.715 672.948 65.7746 88.2485 65.3774 -1395.74 GPRESSAVG: 3040700 797.872 -208.317 73.6752 -213.443 658.957 64.367 83.2449 61.0346 -1389.29 ENERGY: 3040700 6336.2103 12238.3176 5065.3118 262.6474 -113290.3196 1002.0615 2.1144 0.0000 35455.8733 -52927.7833 310.6423 -88383.6566 -52734.6865 309.7561 -12515.3528 -363.0263 455934.0055 26.9356 22.5136 SMD 3040800 -20.8102 -7.75082 -25.209 0 -0 12.436 PRESSURE: 3040800 -12009.4 -447.491 -310.113 -447.491 -11292.9 -54.1288 -290.9 -59.3182 -13452.6 GPRESSURE: 3040800 678.009 -148.268 -136.492 -225.939 930.58 130.568 -138.84 56.7347 -1487.41 PRESSAVG: 3040800 718.892 -207.145 50.2546 -207.145 677.272 -120.777 66.3264 -129.708 -1418.44 GPRESSAVG: 3040800 718.075 -218.051 53.2278 -205.78 683.862 -124.23 73.1992 -132.119 -1429.87 ENERGY: 3040800 6478.4058 12290.4960 5073.0405 235.3291 -113606.4484 1299.7619 1.8057 0.0000 35310.4933 -52917.1161 309.3686 -88227.6094 -52734.8515 309.6602 -12251.6270 40.3936 454787.5323 -7.4268 -9.3111 SMD 3040900 -20.5065 -8.12541 -25.1719 0 -0 9.7888 PRESSURE: 3040900 -11090.8 -98.3995 188.863 -98.3995 -11491.3 -114.486 218.875 -119.355 -13229.2 GPRESSURE: 3040900 1124.41 -197.448 166.02 -50.3288 442.224 -127.553 61.3947 -11.066 -1040.73 PRESSAVG: 3040900 714.041 -198.054 104.491 -198.054 564.798 -20.4231 129.566 -21.4759 -1227.99 GPRESSAVG: 3040900 720.509 -207.142 104.097 -201.824 563.5 -22.2996 119.518 -14.2876 -1219.6 ENERGY: 3040900 6446.1059 12138.6942 5058.2220 250.5860 -113348.1391 1305.8110 2.7023 0.0000 35136.6520 -53009.3658 307.8455 -88146.0178 -52832.7320 309.8727 -11937.1230 175.3005 455242.4212 16.9504 21.4709 SMD 3041000 -20.9817 -8.01616 -25.4 0 -0 25.5708 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3041000 -11849 -153.049 300.392 -153.049 -11392 337.806 339.476 328.257 -13433.2 GPRESSURE: 3041000 324.048 -115.831 150.341 0.586344 561.913 214.686 250.625 194.044 -1380.65 PRESSAVG: 3041000 682.769 -169.735 29.259 -169.735 516.792 -48.5371 67.2663 -61.0631 -1290.01 GPRESSAVG: 3041000 680.264 -156.514 28.4655 -167.92 517.207 -56.481 65.9775 -67.1801 -1286.55 TIMING: 3041000 CPU: 70746.8, 0.0233744/step Wall: 70746.8, 0.0233744/step, 19.2124 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3041000 6429.2333 12256.0322 5058.3529 272.7235 -113392.4492 1278.1106 2.7710 0.0000 35184.8526 -52910.3731 308.2678 -88095.2257 -52727.6559 309.1040 -12224.7195 -164.8971 455131.9968 -30.1510 -29.6927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3041000 WRITING COORDINATES TO DCD FILE AT STEP 3041000 WRITING COORDINATES TO RESTART FILE AT STEP 3041000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3041000 FINISHED WRITING RESTART VELOCITIES SMD 3041100 -20.9678 -7.90309 -25.1066 0 -0 5.11425 PRESSURE: 3041100 -11408.3 -324.772 283.607 -324.772 -11079.5 62.2215 322.2 55.5555 -13243.1 GPRESSURE: 3041100 900.323 -108.225 -10.9855 -161.878 847.678 -40.7372 164.607 -65.1136 -1170.98 PRESSAVG: 3041100 561.715 -127.644 78.7693 -127.644 692.776 26.6959 121.63 20.0708 -1334.89 GPRESSAVG: 3041100 564.962 -124.295 83.514 -140.75 697.825 33.4065 123.949 17.5057 -1339.27 ENERGY: 3041100 6373.3893 12282.3075 5067.8831 228.3672 -113385.9909 1228.3754 2.9885 0.0000 35326.8951 -52875.7848 309.5123 -88202.6799 -52689.9529 309.1298 -11910.3074 192.3399 455047.0453 -26.8003 -25.4954 SMD 3041200 -20.8453 -7.13959 -24.9795 0 0 -3.78669 PRESSURE: 3041200 -12134.9 -120.074 539.421 -120.074 -11649.9 -143.341 573.919 -150.793 -13981.7 GPRESSURE: 3041200 182.752 -111.985 124.279 -174.333 249.939 71.8145 329.634 -181.627 -1722.32 PRESSAVG: 3041200 693.733 -142.531 80.681 -142.531 617.489 38.5674 116.338 31.9853 -1238.67 GPRESSAVG: 3041200 693.697 -158.49 80.8029 -123.746 622.302 37.5635 114.097 31.2387 -1239.83 ENERGY: 3041200 6393.4376 12234.4010 5042.1895 254.0762 -113178.9513 1170.8708 3.2670 0.0000 35298.4295 -52782.2798 309.2629 -88080.7093 -52597.1893 309.8452 -12588.8507 -429.8750 456043.5759 24.1834 25.3904 SMD 3041300 -21.1697 -7.14965 -24.6065 0 0 -29.7719 PRESSURE: 3041300 -11824.7 -210.174 155.589 -210.174 -11251.1 -224.173 178.077 -237.715 -13073.4 GPRESSURE: 3041300 948.419 18.2373 116.992 -129.843 953.11 -314.492 370.509 -189.89 -730.323 PRESSAVG: 3041300 626.658 -103.536 147.867 -103.536 658.91 -14.258 178.598 -25.7319 -1338.81 GPRESSAVG: 3041300 627.244 -87.1696 149.802 -103.931 652.358 -21.3813 181.988 -34.7099 -1336.76 ENERGY: 3041300 6401.2721 12301.0267 5054.1958 254.4492 -113915.0565 1764.8432 2.2528 0.0000 35261.2961 -52875.7207 308.9375 -88137.0168 -52691.6876 309.7590 -12049.7362 390.4019 454317.4891 -17.7470 -19.0526 SMD 3041400 -21.2114 -6.88468 -24.3814 0 0 -45.4802 PRESSURE: 3041400 -11778.3 -19.305 -23.1957 -19.305 -11431.1 231.826 6.94316 226.09 -12783.5 GPRESSURE: 3041400 877.306 -98.7925 114.009 -65.5869 1164.28 -35.6083 71.3027 -180.415 -435.225 PRESSAVG: 3041400 699.337 -90.6542 90.2061 -90.6542 629.09 21.905 117.846 11.4947 -1257.04 GPRESSAVG: 3041400 697.765 -90.6744 78.4181 -102.675 626.993 25.9511 125.304 23.7324 -1259.51 ENERGY: 3041400 6289.5051 12307.6205 5073.3673 257.7854 -113295.4273 1288.5372 2.3918 0.0000 35265.9015 -52810.3185 308.9779 -88076.2200 -52623.1495 309.7104 -11997.6401 535.4550 455248.2615 23.7973 21.7498 SMD 3041500 -21.5358 -6.6088 -24.76 0 0 -19.2458 PRESSURE: 3041500 -11853.8 184.779 392.247 184.779 -11681 224.485 425.33 217.773 -13453.6 GPRESSURE: 3041500 849.271 -193.734 350.025 141.842 681.834 -226.568 255.566 -242.852 -1063.33 PRESSAVG: 3041500 662.805 -8.32714 172.629 -8.32714 553.533 -35.4795 204.068 -40.6282 -1363.81 GPRESSAVG: 3041500 660.557 -25.184 182.803 -11.5958 555.914 -37.7833 193.094 -44.2738 -1361.21 ENERGY: 3041500 6458.4237 12314.1268 5017.3528 248.7555 -113561.4065 1484.5973 2.2327 0.0000 35222.8351 -52813.0826 308.6006 -88035.9178 -52632.3145 308.5969 -12329.4939 155.9255 455253.4954 -49.1590 -48.2472 SMD 3041600 -21.4783 -6.56704 -25.042 0 -0 0.275228 PRESSURE: 3041600 -11358.8 -434.67 380.294 -434.67 -12047.2 -21.803 406.797 -26.9624 -13006.9 GPRESSURE: 3041600 1033.63 -338.536 403.133 -140.51 401.957 -111.524 261.486 -35.1394 -648.204 PRESSAVG: 3041600 740.993 -82.4868 176.359 -82.4868 584.053 0.0668942 208.024 -8.19653 -1217.68 GPRESSAVG: 3041600 740.561 -68.1956 178.889 -68.9769 578.884 -0.275844 213.754 -8.6197 -1216.86 ENERGY: 3041600 6359.0531 12289.1907 5016.4165 255.5016 -113401.4582 1319.9326 1.6929 0.0000 35259.3815 -52900.2894 308.9208 -88159.6709 -52721.4241 309.9079 -12137.6388 262.4619 455473.6909 35.7880 34.1940 SMD 3041700 -21.4352 -6.59539 -25.1832 0 -0 10.0161 PRESSURE: 3041700 -12022.6 -145.953 16.4424 -145.953 -11976 -415.44 33.0545 -423.572 -14046.5 GPRESSURE: 3041700 205.383 -200.555 -93.5557 -276.268 333.796 -242.88 56.405 -424.493 -1746.19 PRESSAVG: 3041700 760.029 -116.586 101.878 -116.586 621.36 -108.715 118.316 -115.862 -1377.72 GPRESSAVG: 3041700 764.848 -123.346 105.064 -113.215 612.851 -99.485 126.14 -112.801 -1380.43 ENERGY: 3041700 6339.7695 12435.5984 5024.6401 252.4331 -113650.3432 1221.9120 0.6122 0.0000 35478.9150 -52896.4630 310.8442 -88375.3780 -52705.9440 310.3662 -12681.6984 -402.3359 454929.7710 1.2214 -0.9093 SMD 3041800 -21.3798 -6.87496 -25.1088 0 -0 4.77961 PRESSURE: 3041800 -11512.1 -306.322 197.417 -306.322 -11220.6 -251.865 214.953 -250.742 -13445.1 GPRESSURE: 3041800 663.43 -109.513 49.4575 -187.405 721.1 -255.593 -47.7167 -210.55 -1343.71 PRESSAVG: 3041800 719.154 -95.2779 74.8644 -95.2779 550.15 -35.5613 92.0242 -40.5232 -1292.23 GPRESSAVG: 3041800 713.811 -96.8757 73.89 -95.1645 556.894 -29.8326 77.4565 -32.2566 -1293.9 ENERGY: 3041800 6390.9707 12213.9435 5003.7279 256.8094 -113275.6441 1127.4565 0.4924 0.0000 35401.7248 -52880.5188 310.1679 -88282.2436 -52695.6330 311.0675 -12059.2338 13.6080 454969.1203 -7.6408 -7.7303 SMD 3041900 -21.3156 -6.71715 -25.0351 0 0 -0.409457 PRESSURE: 3041900 -11445 -82.2073 121.813 -82.2073 -11531.5 49.04 144.855 62.0257 -14042.2 GPRESSURE: 3041900 590.945 -83.6686 189.071 -82.451 542.272 58.6071 233.354 18.7344 -1581.44 PRESSAVG: 3041900 680.506 -108.967 106.566 -108.967 659.814 -40.145 124.061 -33.0946 -1325.61 GPRESSAVG: 3041900 679.897 -97.7445 107.928 -111.729 652.291 -43.6243 130.537 -36.1169 -1320.6 ENERGY: 3041900 6412.5468 12127.8908 5063.9167 254.2955 -113218.0401 974.1341 1.5796 0.0000 35584.7866 -52798.8899 311.7718 -88383.6765 -52611.6846 310.2726 -12339.5691 -149.4087 455659.0941 4.9020 3.8621 SMD 3042000 -21.4588 -6.19099 -24.793 0 0 -17.3028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3042000 -11585.3 -5.03266 -191.281 -5.03266 -11529.1 112.362 -171.611 120.024 -13996.3 GPRESSURE: 3042000 554.984 -179.612 -225.325 -80.4353 549.138 130.779 -38.8592 114.046 -1655.06 PRESSAVG: 3042000 647.271 -132.427 90.007 -132.427 789.653 -35.6348 112.525 -26.9281 -1480.63 GPRESSAVG: 3042000 652.227 -142.806 78.3672 -137.803 792.512 -40.383 114.195 -23.8755 -1475.15 TIMING: 3042000 CPU: 70770.1, 0.0233162/step Wall: 70770.1, 0.0233162/step, 19.1582 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3042000 6432.5432 12235.1357 4952.8727 236.1577 -113250.4510 1158.0319 2.2177 0.0000 35372.3120 -52861.1801 309.9102 -88233.4921 -52677.4994 309.8565 -12370.2244 -183.6449 456035.1402 -14.5687 -10.1381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3042000 WRITING COORDINATES TO DCD FILE AT STEP 3042000 WRITING COORDINATES TO RESTART FILE AT STEP 3042000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3042000 FINISHED WRITING RESTART VELOCITIES SMD 3042100 -21.3647 -6.00869 -24.9057 0 0 -9.53782 PRESSURE: 3042100 -11891.9 -149.645 11.1296 -149.645 -11746.9 98.5149 19.8857 98.1046 -14602.2 GPRESSURE: 3042100 342.955 36.89 97.9474 -178.672 460.392 133.668 25.9073 272.745 -2149.77 PRESSAVG: 3042100 781.689 -21.1266 48.0018 -21.1266 753.08 53.2282 59.3564 58.563 -1442.63 GPRESSAVG: 3042100 782.576 -15.7714 54.5761 -14.7539 760.209 53.3037 46.3615 53.462 -1451.29 ENERGY: 3042100 6449.7723 12309.6845 5012.8961 255.5918 -113337.9916 1080.8112 1.9940 0.0000 35326.0201 -52901.2215 309.5046 -88227.2416 -52712.2214 310.2977 -12746.9664 -448.8076 455418.9815 30.7140 30.4966 SMD 3042200 -21.6701 -6.49683 -24.5964 0 0 -31.0982 PRESSURE: 3042200 -11448.8 32.1355 -389.053 32.1355 -11650.8 -143.455 -380.792 -145.497 -14069.3 GPRESSURE: 3042200 956.463 -25.1538 -300.714 -25.0852 672.789 -76.8464 -41.2589 -92.01 -1386.24 PRESSAVG: 3042200 808.405 -28.729 89.9746 -28.729 764.685 19.5769 99.9897 17.6286 -1601.11 GPRESSAVG: 3042200 804.724 -24.3408 86.0255 -33.3593 766.962 25.1386 117.58 20.9312 -1598.02 ENERGY: 3042200 6333.2892 12353.5474 5007.4096 246.8633 -113641.2375 1251.7660 1.1456 0.0000 35485.4898 -52961.7266 310.9018 -88447.2164 -52771.2729 309.4826 -12389.6390 81.0030 454233.1905 -9.3413 -8.7774 SMD 3042300 -21.5997 -6.23988 -24.5191 0 0 -36.5424 PRESSURE: 3042300 -11538.6 -220.005 -24.053 -220.005 -11196.8 78.0896 -22.8806 83.9084 -14391.3 GPRESSURE: 3042300 839.023 -129.729 38.1229 -97.8543 957.33 -12.8506 21.9616 47.282 -1558.17 PRESSAVG: 3042300 764.241 -123.91 -20.1031 -123.91 767.468 32.0137 -17.8183 34.4066 -1448.67 GPRESSAVG: 3042300 756.471 -131.883 -14.5663 -126.554 763.516 35.0596 -23.9418 26.3096 -1437.81 ENERGY: 3042300 6397.2511 12180.8909 5051.3020 246.4622 -113503.0923 1233.1999 1.2787 0.0000 35341.7348 -53050.9726 309.6423 -88392.7074 -52864.9627 310.0786 -12375.5524 79.3960 453934.7070 27.6806 27.3935 SMD 3042400 -21.4967 -5.65959 -24.2543 0 0 -55.005 PRESSURE: 3042400 -11488.3 -82.8927 205.73 -82.8927 -11464 -280.932 215.38 -274.304 -13631 GPRESSURE: 3042400 709.653 -100.718 262.872 95.1232 736.74 -81.3774 107.356 91.8371 -1245.16 PRESSAVG: 3042400 727.55 -35.0652 47.7938 -35.0652 759.168 -73.3781 57.2048 -66.8505 -1498.46 GPRESSAVG: 3042400 731.238 -32.3832 37.4056 -41.6831 756.661 -80.2694 58.532 -68.0967 -1512.42 ENERGY: 3042400 6299.4979 12311.3921 5015.0595 238.7926 -113487.7079 1147.2633 0.9348 0.0000 35441.3124 -53033.4552 310.5147 -88474.7676 -52841.9482 310.2132 -12194.4637 67.0766 454028.2016 -3.9133 -8.1723 SMD 3042500 -21.387 -5.14729 -24.1327 0 0 -63.5216 PRESSURE: 3042500 -11357.2 -243.733 191.424 -243.733 -11422.4 -347.382 204.206 -338.194 -14055.6 GPRESSURE: 3042500 868.415 -69.9248 273.259 30.1888 598.22 -26.7004 307.682 8.25431 -1560.49 PRESSAVG: 3042500 795.525 -36.4397 56.931 -36.4397 702.936 -14.2842 66.9086 -7.0508 -1471.78 GPRESSAVG: 3042500 803.293 -27.5208 67.5162 -25.8741 705.404 -8.0763 67.7288 -2.84528 -1473.88 ENERGY: 3042500 6405.1637 12278.0141 5048.5921 245.7843 -113604.3812 1147.5742 1.2384 0.0000 35387.8532 -53090.1612 310.0464 -88478.0144 -52898.9311 310.2442 -12278.3835 -31.2860 453617.1712 8.8936 11.6041 SMD 3042600 -21.4119 -4.99256 -24.158 0 0 -61.8332 PRESSURE: 3042600 -11824.9 -137.005 -145.594 -137.005 -10906 -29.4509 -144.393 -19.6104 -13534.4 GPRESSURE: 3042600 725.392 -4.48288 -118.48 103.168 1080.92 66.0827 -39.1135 32.3716 -1136.63 PRESSAVG: 3042600 633.89 -54.474 92.8804 -54.474 777.335 -84.8709 99.1299 -74.144 -1438.16 GPRESSAVG: 3042600 633.056 -61.0403 92.9772 -51.8298 775.374 -84.4911 99.143 -82.5711 -1431.93 ENERGY: 3042600 6449.8002 12410.2782 5010.5326 246.2842 -113426.7181 1087.6805 1.5436 0.0000 35031.3633 -53189.2353 306.9230 -88220.5986 -53006.4182 309.2810 -12088.4173 223.2287 453988.6581 -8.9790 -7.8340 SMD 3042700 -21.6773 -5.4005 -24.4175 0 0 -43.8782 PRESSURE: 3042700 -11467.3 -202.885 46.4136 -202.885 -11144.8 -114.069 55.3788 -106.206 -13998.6 GPRESSURE: 3042700 670.213 38.8425 5.57251 -5.89689 910.973 31.1711 72.0981 68.3204 -1742.64 PRESSAVG: 3042700 720.5 -19.3481 30.873 -19.3481 777.578 3.01959 36.0664 10.4736 -1492.62 GPRESSAVG: 3042700 713.012 -20.2268 30.4449 -19.7247 781.58 5.803 18.6773 9.15781 -1497.13 ENERGY: 3042700 6548.8913 12219.4927 4939.9189 254.6624 -113701.8054 1249.3100 1.4715 0.0000 35318.1583 -53169.9003 309.4357 -88488.0586 -52991.4361 309.1725 -12203.5645 -53.8176 454365.2582 1.8198 -0.8454 SMD 3042800 -21.74 -5.75913 -24.1547 0 0 -62.2049 PRESSURE: 3042800 -11167.1 -529.357 275.131 -529.357 -11192.3 -118.372 287.056 -115.194 -13710.9 GPRESSURE: 3042800 893.253 -361.487 269.557 -475.705 805.422 24.6114 167.439 6.62374 -1378.76 PRESSAVG: 3042800 811.276 -127.32 90.16 -127.32 734.513 -82.7655 100.101 -77.3427 -1532.05 GPRESSAVG: 3042800 811.159 -128.029 85.3427 -129.676 738.814 -96.0451 107.061 -64.3946 -1529.38 ENERGY: 3042800 6464.1181 12157.7825 5014.4414 244.6263 -113750.2694 1404.7094 1.2029 0.0000 35240.8016 -53222.5873 308.7580 -88463.3888 -53040.5814 309.1293 -12023.4525 106.6369 455024.2320 4.5803 6.8646 SMD 3042900 -21.4919 -5.76565 -24.1109 0 0 -65.3171 PRESSURE: 3042900 -11624 -48.6865 377.646 -48.6865 -11288.3 -397.723 401.925 -402.391 -13859.2 GPRESSURE: 3042900 714.328 115.528 321.629 -173.981 696.793 -167.361 182.03 -297.435 -1591.15 PRESSAVG: 3042900 782.725 -64.5611 138.21 -64.5611 611.707 -141.555 156.41 -145.081 -1402.06 GPRESSAVG: 3042900 786.103 -67.1521 130.652 -72.9149 610.093 -140.178 164.51 -152.499 -1398.25 ENERGY: 3042900 6466.1932 12213.6653 5020.2790 255.2360 -114052.7665 1506.0366 2.0488 0.0000 35414.8060 -53174.5015 310.2825 -88589.3075 -52981.3368 310.0332 -12257.1637 -60.0099 454828.5660 -2.5442 -0.6841 SMD 3043000 -21.7092 -5.93077 -24.262 0 0 -54.8856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3043000 -11427.3 -418.365 692.555 -418.365 -11449.3 -4.68988 725.967 -9.83349 -13591.4 GPRESSURE: 3043000 1048.74 -76.026 295.89 -131.518 741.456 205.839 385.179 396.307 -1269.81 PRESSAVG: 3043000 836.154 -152.963 220.694 -152.963 607.964 -74.1181 250.051 -79.3696 -1426.95 GPRESSAVG: 3043000 838.181 -150.366 224.445 -142.944 609.487 -61.1313 248.71 -70.8482 -1422.76 TIMING: 3043000 CPU: 70793.3, 0.023191/step Wall: 70793.3, 0.023191/step, 19.0488 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3043000 6446.7400 12365.8187 4929.1022 258.0773 -113777.9991 1403.9698 1.8699 0.0000 35209.9222 -53162.4990 308.4874 -88372.4212 -52982.8378 308.9987 -12156.0045 173.4632 454299.3450 5.7227 8.3017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3043000 WRITING COORDINATES TO DCD FILE AT STEP 3043000 WRITING COORDINATES TO RESTART FILE AT STEP 3043000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3043000 FINISHED WRITING RESTART VELOCITIES SMD 3043100 -21.5741 -6.19993 -24.3324 0 0 -50.0668 PRESSURE: 3043100 -11672.6 -165.831 298.109 -165.831 -11481.7 -138.327 328.399 -137.023 -13532.8 GPRESSURE: 3043100 1007.63 -99.8846 46.0299 -14.8052 794.233 -77.8301 155.199 52.7835 -1190.47 PRESSAVG: 3043100 868.484 -48.6226 176.909 -48.6226 524.337 -64.7154 206.011 -67.27 -1310.97 GPRESSAVG: 3043100 866.914 -44.5447 177.439 -53.8597 527.283 -76.3479 201.14 -61.975 -1318.16 ENERGY: 3043100 6414.2858 12172.6545 5021.0558 260.4821 -113813.5171 1399.6494 1.5950 0.0000 35277.7000 -53266.0945 309.0813 -88543.7944 -53076.7524 309.5590 -12229.0353 203.8000 454432.7909 27.2844 25.3443 SMD 3043200 -21.6065 -6.04255 -24.3191 0 0 -51.0625 PRESSURE: 3043200 -11840.7 -49.3436 210.442 -49.3436 -11398 146.048 230.769 146.737 -13598.8 GPRESSURE: 3043200 619.965 -148.402 176.392 -14.5536 857.496 133.393 110.474 -11.7238 -1273.94 PRESSAVG: 3043200 729.287 -133.372 81.1731 -133.372 671.841 -64.5995 108.199 -63.7418 -1363.68 GPRESSAVG: 3043200 723.494 -136.697 84.2157 -139.674 666.71 -71.5948 111.449 -72.9956 -1360.95 ENERGY: 3043200 6446.1678 12236.4994 5050.2364 232.5968 -113633.7724 1369.1263 2.0188 0.0000 35168.4615 -53128.6652 308.1242 -88297.1268 -52939.1691 309.1326 -12279.1612 67.8407 454949.6176 12.4817 9.7509 SMD 3043300 -21.0292 -6.0042 -24.2704 0 0 -54.5161 PRESSURE: 3043300 -11147.4 -415.093 263.665 -415.093 -11239.7 -35.6891 271.217 -20.8748 -13734.4 GPRESSURE: 3043300 1191.79 -220.224 113.181 -255.605 1117.41 -64.7573 71.4614 -25.8301 -1218.35 PRESSAVG: 3043300 698.096 -145.976 49.5248 -145.976 605.449 -116.558 63.3805 -107.635 -1296.38 GPRESSAVG: 3043300 711.275 -145.585 63.3519 -134.826 598.449 -105.009 58.6962 -107.827 -1299.22 ENERGY: 3043300 6457.3709 12296.2263 5047.1558 244.5917 -113865.4621 1540.9181 1.3295 0.0000 35219.8519 -53058.0179 308.5744 -88277.8698 -52872.2636 308.8050 -12040.4858 363.6161 454822.6752 2.3900 3.5016 SMD 3043400 -20.9841 -5.83349 -24.5472 0 0 -35.3483 PRESSURE: 3043400 -11125.1 -629.794 13.6624 -629.794 -12158.5 83.0492 17.7634 94.6016 -13992.7 GPRESSURE: 3043400 1038.2 -261.893 -106.423 -168.529 473.043 -167.101 -121.771 77.1086 -1548.63 PRESSAVG: 3043400 815.33 -95.7004 86.3811 -95.7004 568.257 -138.565 91.0999 -129.814 -1368.1 GPRESSAVG: 3043400 807.881 -101.026 79.8357 -98.2834 573.519 -140.716 87.3722 -114.81 -1373.03 ENERGY: 3043400 6454.3300 12274.7782 5047.7013 246.4710 -113591.0941 1266.8586 0.6418 0.0000 35117.0216 -53183.2917 307.6735 -88300.3132 -52997.8596 309.0393 -12425.4352 -12.4613 455177.4433 5.1632 2.7909 SMD 3043500 -21.1718 -5.99058 -24.077 0 0 -68.0907 PRESSURE: 3043500 -11499.9 56.7399 252.336 56.7399 -12134.7 382.142 259.419 397.841 -13748.4 GPRESSURE: 3043500 546.789 70.4269 21.2998 121.592 354.011 225.973 39.591 219.105 -1627.68 PRESSAVG: 3043500 805.808 -113.22 95.4605 -113.22 594.734 86.5111 101.601 101.12 -1457.69 GPRESSAVG: 3043500 797.953 -102.047 93.1158 -114.384 602.956 74.5015 110.954 82.9511 -1456.4 ENERGY: 3043500 6406.8861 12288.6027 5019.3357 244.7696 -113637.9819 1154.8129 1.1502 0.0000 35205.6108 -53316.8139 308.4497 -88522.4247 -53135.8589 309.1357 -12461.0038 -242.2928 454545.0705 -19.0483 -18.4960 SMD 3043600 -21.3369 -6.0271 -24.446 0 0 -42.5206 PRESSURE: 3043600 -11131.9 -188.982 243.212 -188.982 -11636.8 44.7275 241.256 57.8875 -14136.3 GPRESSURE: 3043600 698.632 -77.0142 48.1107 -20.0174 640.615 219.536 44.662 204.657 -1713.84 PRESSAVG: 3043600 739.599 -138.912 102.407 -138.912 611.478 65.2535 104.222 78.124 -1400.99 GPRESSAVG: 3043600 743.644 -148.595 96.7291 -136.047 608.523 71.4596 104.183 78.7976 -1397.73 ENERGY: 3043600 6360.5454 12202.1271 5049.6575 242.9591 -113439.0810 1055.2715 1.3915 0.0000 35172.8669 -53354.2620 308.1628 -88527.1289 -53165.9526 308.4181 -12301.6722 -124.8644 455011.0281 -16.6368 -15.1883 SMD 3043700 -21.3657 -6.05327 -24.2154 0 0 -58.6123 PRESSURE: 3043700 -11320.5 -457.304 284.181 -457.304 -11890.3 -104.742 288.972 -94.2601 -13282.7 GPRESSURE: 3043700 822.575 -171.428 123.764 -294.774 567.889 -5.20095 171.083 -64.1306 -910.177 PRESSAVG: 3043700 680.552 -102.819 116.426 -102.819 632.992 -18.1628 115.944 -7.81485 -1332.78 GPRESSAVG: 3043700 690.266 -99.6565 121.251 -109.781 625.16 -6.92595 122.626 -6.29774 -1335.78 ENERGY: 3043700 6385.2349 12179.9328 5094.2576 254.5709 -113653.2665 1263.8233 1.0408 0.0000 35196.7768 -53277.6294 308.3723 -88474.4062 -53093.8563 309.5423 -12164.5155 160.0959 454672.4324 -6.4111 -6.7860 SMD 3043800 -21.3601 -6.18545 -24.4493 0 0 -42.4284 PRESSURE: 3043800 -11292.9 -383.567 137.61 -383.567 -12086 371.388 147.97 380.843 -13985.1 GPRESSURE: 3043800 935.142 -184.799 168.147 -175.828 404.664 157.487 130.337 15.1946 -1486.58 PRESSAVG: 3043800 814.095 -84.1995 214.571 -84.1995 608.764 89.7659 219.923 102.175 -1366.13 GPRESSAVG: 3043800 811.449 -77.0712 205.578 -83.1341 606.191 73.1296 212.429 104.2 -1368.05 ENERGY: 3043800 6464.2944 12139.1146 5083.2917 256.7647 -113826.8707 1341.9424 0.8123 0.0000 35273.9093 -53266.7414 309.0481 -88540.6506 -53086.4029 308.7184 -12454.6595 -48.9244 455276.3965 18.9092 16.5315 SMD 3043900 -21.4875 -6.11966 -24.1614 0 0 -62.5032 PRESSURE: 3043900 -11730.7 -454.762 178.399 -454.762 -11266.5 -193.82 184.146 -191.962 -13825 GPRESSURE: 3043900 427.78 -210.831 244.085 -220.612 715.839 -96.1469 123.582 -218.814 -1399.15 PRESSAVG: 3043900 749.348 -151.304 139.202 -151.304 610.996 51.421 149.273 55.4237 -1309.92 GPRESSAVG: 3043900 744.12 -164.142 142.475 -148.509 617.726 66.9506 150.489 56.9415 -1310.62 ENERGY: 3043900 6397.8842 12174.7888 5103.4128 261.9042 -113399.9885 1229.0685 0.3950 0.0000 34941.2851 -53291.2499 306.1338 -88232.5350 -53108.1583 308.9894 -12274.0508 -85.1770 454564.9231 16.8091 17.0753 SMD 3044000 -21.4091 -6.04582 -24.4126 0 0 -45.1216 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3044000 -11202 -98.014 238.741 -98.014 -10960.4 -42.0204 253.13 -44.7009 -13709.9 GPRESSURE: 3044000 998.657 21.2474 129.361 -32.9719 940.931 73.9531 244.531 -2.51686 -1176.2 PRESSAVG: 3044000 707.726 -58.4536 245.55 -58.4536 779.942 -74.442 252.431 -73.0078 -1362.25 GPRESSAVG: 3044000 706.016 -60.4199 241.966 -60.7479 780.339 -74.1848 251.28 -64.0581 -1362.19 TIMING: 3044000 CPU: 70816.5, 0.0231398/step Wall: 70816.5, 0.0231398/step, 19.0004 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3044000 6376.7131 12090.4969 5063.9250 248.6444 -113567.2195 1285.4981 1.4497 0.0000 35205.2073 -53295.2851 308.4461 -88500.4924 -53110.7076 307.9046 -11957.4106 254.4614 454522.8525 41.8075 41.3881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3044000 WRITING COORDINATES TO DCD FILE AT STEP 3044000 WRITING COORDINATES TO RESTART FILE AT STEP 3044000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3044000 FINISHED WRITING RESTART VELOCITIES SMD 3044100 -21.4286 -6.10367 -24.6394 0 0 -29.429 PRESSURE: 3044100 -11580.4 -97.0824 808.157 -97.0824 -11633.4 85.868 818.749 84.3674 -13585.9 GPRESSURE: 3044100 614.975 98.9196 343.023 -42.2849 324.538 22.6902 277.457 88.7934 -1379.73 PRESSAVG: 3044100 741.771 -143.431 171.807 -143.431 627.122 -126.827 182.534 -128.059 -1299.12 GPRESSAVG: 3044100 741.32 -141.444 178.869 -136.693 621.621 -135.333 186.78 -141.619 -1301.82 ENERGY: 3044100 6466.5753 12251.1123 5061.5653 275.4675 -113657.2242 1308.8310 4.7091 0.0000 35123.1614 -53165.8022 307.7273 -88288.9636 -52984.3902 308.3780 -12266.5608 -146.7379 454666.3547 23.2568 20.3747 SMD 3044200 -21.426 -5.98922 -24.6557 0 0 -28.3675 PRESSURE: 3044200 -11060.8 53.5734 479.984 53.5734 -11130.2 -71.6586 484.128 -71.8925 -13644.8 GPRESSURE: 3044200 804.187 -2.26987 215.347 19.6638 925.197 54.388 313.874 123.016 -1351.06 PRESSAVG: 3044200 706.499 -69.3198 163.861 -69.3198 645.283 -41.0225 169.64 -41.7508 -1444.12 GPRESSAVG: 3044200 705.842 -61.4344 162.163 -81.2087 653.04 -46.4022 157.437 -37.3822 -1439.24 ENERGY: 3044200 6348.3134 12251.0571 4989.3543 270.7883 -113131.6290 952.6426 1.0305 0.0000 35123.5881 -53194.8547 307.7310 -88318.4428 -53012.4519 308.0911 -11945.2442 126.1094 454832.3556 -30.7790 -26.7847 LDB: ============= START OF LOAD BALANCING ============== 70865.6 LDB: ============== END OF LOAD BALANCING =============== 70865.6 SMD 3044300 -21.1308 -6.29134 -24.1355 0 0 -64.5833 PRESSURE: 3044300 -11441.3 -240.733 445.252 -240.733 -11800.6 140.502 451.782 143.313 -14063 GPRESSURE: 3044300 601.767 -316.08 219.613 -112.589 450.227 67.1935 70.0514 -20.0929 -1768.81 PRESSAVG: 3044300 777.32 -140.486 195.922 -140.486 582.082 8.44835 203.531 12.9098 -1307.7 GPRESSAVG: 3044300 773.827 -145.476 192.582 -133.831 583.736 23.2187 216.506 15.3343 -1305.17 ENERGY: 3044300 6426.0897 12151.2411 4963.0738 262.1065 -113474.7181 1184.0942 0.4744 0.0000 35219.0526 -53268.5858 308.5674 -88487.6384 -53080.6729 308.2291 -12434.9756 -238.9371 454979.3239 17.2346 17.4629 LDB: ============= START OF LOAD BALANCING ============== 70868 LDB: TIME 70868 LOAD: AVG 1.54105 MAX 1.58684 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25908 LDB: TIME 70868 LOAD: AVG 1.54105 MAX 1.58684 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25908 LDB: ============== END OF LOAD BALANCING =============== 70868 SMD 3044400 -21.54 -6.80546 -24.2904 0 0 -53.8876 PRESSURE: 3044400 -10985.8 -331.271 247.782 -331.271 -11163.2 112.008 248.22 111.466 -13125.3 GPRESSURE: 3044400 1408.52 -165.867 255.869 -203.791 887.752 136.139 19.0182 395.411 -809.576 PRESSAVG: 3044400 775.099 -82.7065 86.4702 -82.7065 581.827 42.8703 90.8828 45.9059 -1319.14 GPRESSAVG: 3044400 784.253 -80.9929 82.9743 -87.6799 574.812 38.1508 98.3983 39.0269 -1322.06 ENERGY: 3044400 6377.8734 12161.9287 4946.0824 263.1706 -113654.1210 1470.3253 0.6016 0.0000 35350.2959 -53083.8430 309.7173 -88434.1390 -52904.7583 309.0285 -11758.0912 495.5641 455457.8495 12.5953 12.3341 SMD 3044500 -21.6827 -6.75199 -24.5711 0 0 -34.4561 PRESSURE: 3044500 -11296.1 -81.7855 266.133 -81.7855 -11157 -297.495 265.652 -302.443 -13200.6 GPRESSURE: 3044500 1194.06 102.314 207.231 -84.404 1051.21 -160.469 145.667 -141.361 -1044.48 PRESSAVG: 3044500 809.863 -57.6881 96.838 -57.6881 590.583 -34.5897 97.7711 -39.0241 -1383.69 GPRESSAVG: 3044500 809.124 -64.8045 98.4994 -58.8783 590.435 -33.0492 91.7642 -24.4699 -1380.69 ENERGY: 3044500 6433.7591 12134.8807 5040.4437 255.7277 -113599.5548 1386.4253 0.8056 0.0000 35259.4897 -53088.0230 308.9217 -88347.5126 -52902.2628 309.0845 -11884.5587 400.2628 454786.5663 5.5861 6.2890 SMD 3044600 -22.0209 -6.67875 -24.5466 0 0 -36.2233 PRESSURE: 3044600 -11676.9 -384.335 -318.423 -384.335 -11809.6 159.451 -303.882 156.192 -13271.7 GPRESSURE: 3044600 711.676 16.5536 -220.979 -148.697 329.181 -24.8516 -106.584 44.9203 -1197.31 PRESSAVG: 3044600 806.698 -98.2914 200.409 -98.2914 610.604 3.65882 204.257 -1.02451 -1377.12 GPRESSAVG: 3044600 803.024 -89.9398 205.231 -96.8608 616.392 -2.02565 209.588 -8.62486 -1378.13 ENERGY: 3044600 6387.3627 12315.4410 5119.9177 263.2314 -113629.2051 1292.9332 1.3931 0.0000 35086.4119 -53162.5141 307.4053 -88248.9260 -52975.9731 309.2397 -12252.7391 -52.1508 454888.2868 13.3948 13.7613 SMD 3044700 -21.7245 -6.55201 -24.2925 0 0 -53.9524 PRESSURE: 3044700 -11610.5 -219.202 -119.885 -219.202 -12304.4 359.601 -109.128 365.973 -13707.7 GPRESSURE: 3044700 492.816 -177.476 76.8179 -163.028 22.9143 48.8916 85.9753 161.889 -1450.51 PRESSAVG: 3044700 749.036 -136.394 120.457 -136.394 612.852 69.79 136.082 66.4693 -1443.04 GPRESSAVG: 3044700 751.051 -129.433 115.941 -133.062 613.413 66.9887 130.826 62.5084 -1448.39 ENERGY: 3044700 6448.4032 12163.1176 5096.8861 230.6480 -113229.2500 1010.5944 0.6676 0.0000 35175.4727 -53103.4604 308.1856 -88278.9331 -52922.3668 308.9584 -12540.8602 -311.5920 455203.3771 -27.0509 -27.9762 SMD 3044800 -21.304 -6.6866 -24.1667 0 0 -62.7615 PRESSURE: 3044800 -11773.7 54.5172 -95.8891 54.5172 -11378.4 247.347 -87.6698 255.048 -13928.7 GPRESSURE: 3044800 387.374 85.8783 -36.7735 76.6233 833.938 145.478 -102.635 68.2732 -1578.16 PRESSAVG: 3044800 799.996 -85.0145 103.57 -85.0145 635.148 -39.0436 112.757 -31.216 -1376.14 GPRESSAVG: 3044800 799.439 -98.4364 105.462 -84.1333 629.822 -40.6143 124.475 -33.9572 -1370.4 ENERGY: 3044800 6355.4634 12255.1629 5071.9028 249.7869 -113496.9561 1203.2588 0.3382 0.0000 35250.4246 -53110.6185 308.8423 -88361.0431 -52918.1217 308.6637 -12360.2572 -118.9480 455376.9064 19.6676 19.6205 SMD 3044900 -21.2993 -6.81732 -24.4686 0 0 -41.8542 PRESSURE: 3044900 -12457.2 -30.4646 529.741 -30.4646 -11302.3 236.855 528.538 260.278 -13674.8 GPRESSURE: 3044900 299.005 0.413542 263.948 219.722 547.349 77.2311 234.951 106.403 -1430.6 PRESSAVG: 3044900 605.022 -116.858 228.826 -116.858 704.196 -28.6277 233.403 -11.4838 -1262.73 GPRESSAVG: 3044900 607.973 -101.148 232.377 -111.59 698.511 -25.747 217.555 -1.48827 -1267.54 ENERGY: 3044900 6280.7881 12294.7003 5049.5397 250.0618 -113189.1721 1052.7334 1.2636 0.0000 35287.3086 -52972.7766 309.1655 -88260.0852 -52784.8198 309.4316 -12478.0847 -194.7474 456973.6219 15.4970 12.9824 SMD 3045000 -20.9699 -6.98704 -24.9193 0 0 -10.609 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3045000 -11283.3 232.463 281.539 232.463 -11679.7 141.464 281.958 158.196 -13748.2 GPRESSURE: 3045000 806.951 253.557 203.093 219.606 264.362 24.3459 111.695 -60.6534 -1552.35 PRESSAVG: 3045000 833.708 -68.5101 208.82 -68.5101 576.88 -60.9097 204.503 -37.7802 -1403.4 GPRESSAVG: 3045000 832.674 -70.7115 200.889 -74.7009 586.884 -53.771 205.853 -38.5936 -1409.86 TIMING: 3045000 CPU: 70839.9, 0.0233792/step Wall: 70839.9, 0.0233792/step, 19.1905 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3045000 6392.9592 12240.4124 5070.7431 245.4269 -113442.6788 1280.7468 1.0598 0.0000 35264.0710 -52947.2597 308.9619 -88211.3306 -52767.4784 310.4772 -12237.0548 -160.3454 457047.6083 2.3964 3.2308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3045000 WRITING COORDINATES TO DCD FILE AT STEP 3045000 WRITING COORDINATES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART VELOCITIES SMD 3045100 -20.9552 -6.79701 -25.1753 0 -0 7.10479 PRESSURE: 3045100 -11076 -3.73959 769.496 -3.73959 -11631.6 86.2186 770.104 104.572 -13702 GPRESSURE: 3045100 1162.65 -88.2051 600.566 -142.154 416.207 86.6344 395.007 -39.9477 -1463.89 PRESSAVG: 3045100 857.144 -137.454 235.787 -137.454 492.123 36.2646 236.232 55.1106 -1331.49 GPRESSAVG: 3045100 860.234 -144.439 245.285 -143.499 495.718 26.0564 232.17 50.3762 -1324.68 ENERGY: 3045100 6314.5723 12116.8186 5086.5095 254.3046 -113536.6398 1453.3152 1.1484 0.0000 35463.6539 -52846.3172 310.7105 -88309.9711 -52652.0667 309.7690 -12136.5260 38.3213 457530.7124 5.9260 10.4233 SMD 3045200 -21.1528 -7.06671 -25.1345 0 -0 4.20657 PRESSURE: 3045200 -11648.9 -511.713 92.5156 -511.713 -11667.6 78.01 95.2822 100.232 -13397 GPRESSURE: 3045200 747.644 -324.197 58.0826 -349.019 666.509 -183.782 200.383 -56.4304 -1360.25 PRESSAVG: 3045200 691.753 -253.808 160.967 -253.808 547.486 -6.14647 162.702 9.78927 -1200.76 GPRESSAVG: 3045200 687.878 -259.801 163.422 -244.786 544.25 -3.66242 166.296 7.43196 -1195.3 ENERGY: 3045200 6382.1031 12296.1103 5147.1793 259.9652 -113470.9648 1347.6899 1.8832 0.0000 35104.2578 -52931.7759 307.5617 -88036.0337 -52754.7722 309.3745 -12237.8524 17.9678 457683.0612 12.8248 12.2769 SMD 3045300 -20.8988 -7.40356 -25.3198 0 -0 17.0087 PRESSURE: 3045300 -11160.1 -97.3867 52.3041 -97.3867 -11296.7 -89.2375 65.0285 -71.6611 -13217 GPRESSURE: 3045300 1064.75 -42.3528 40.6388 -68.7114 898.921 8.43856 49.0417 205.406 -1271.23 PRESSAVG: 3045300 685.179 -175.311 159.561 -175.311 562.715 -94.2448 164.614 -70.0651 -1318.16 GPRESSAVG: 3045300 695.867 -173.466 151.535 -164.84 564.168 -84.2828 167.638 -61.7733 -1327.37 ENERGY: 3045300 6334.2758 12281.2283 5028.2533 252.2692 -113532.9546 1381.6793 1.7943 0.0000 35339.7401 -52913.7142 309.6248 -88253.4543 -52732.7560 309.3649 -11891.2716 230.8147 456736.4271 -23.4222 -22.4445 SMD 3045400 -20.9912 -7.77743 -25.5639 0 -0 33.902 PRESSURE: 3045400 -11709.1 14.9263 315.714 14.9263 -11502.1 -110.938 325.428 -100.191 -13517.2 GPRESSURE: 3045400 691.737 -2.82696 205.84 -156.724 768.61 -36.3284 -8.11247 -18.8382 -1441.28 PRESSAVG: 3045400 731.216 -129.283 47.2392 -129.283 625.277 -70.9491 59.3339 -57.8498 -1364.13 GPRESSAVG: 3045400 725.831 -116.271 47.9422 -149.551 613.233 -67.319 57.8447 -65.8013 -1356.65 ENERGY: 3045400 6284.7855 12296.2714 5078.4206 263.7006 -113390.1186 1257.9636 1.0465 0.0000 35244.4890 -52963.4415 308.7903 -88207.9304 -52773.1731 309.9230 -12242.7864 6.3549 456246.9349 -2.5462 -5.8633 SMD 3045500 -21.1333 -7.45986 -25.4528 0 -0 26.1102 PRESSURE: 3045500 -13014.4 -14.5171 -65.0683 -14.5171 -11961 -151.387 -56.4082 -148.78 -13898.3 GPRESSURE: 3045500 -192.296 -127.235 44.0927 -56.8524 412.165 -333.285 5.70151 -318.199 -1571.88 PRESSAVG: 3045500 715.96 -101.849 48.3196 -101.849 599.657 84.4345 59.5568 85.3001 -1302.16 GPRESSAVG: 3045500 715.18 -109.689 52.1716 -90.6945 601.757 68.6935 67.0607 90.1501 -1303.07 ENERGY: 3045500 6424.3507 12215.0885 5059.2600 254.8170 -113425.9877 1153.1009 0.5798 0.0000 35309.5374 -53009.2534 309.3602 -88318.7908 -52825.2025 309.7680 -12957.9026 -450.6695 456225.2860 4.4856 4.6239 SMD 3045600 -21.5174 -7.06564 -24.9402 0 0 -9.57418 PRESSURE: 3045600 -11596.9 -339.652 337.011 -339.652 -11231.4 51.5348 350.639 62.7512 -12906.2 GPRESSURE: 3045600 775.664 -316.763 152.119 -130.501 901.828 78.6007 87.3749 -47.3254 -748.611 PRESSAVG: 3045600 696.438 -195.446 115.621 -195.446 663.952 35.1219 129.6 46.6562 -1315.59 GPRESSAVG: 3045600 688.251 -192.786 110.542 -201.938 665.382 51.9382 125.635 40.0367 -1322.51 ENERGY: 3045600 6352.9627 12294.0138 5056.1282 259.2962 -113730.4899 1389.5930 2.5049 0.0000 35321.9549 -53054.0360 309.4690 -88375.9910 -52870.3460 309.8921 -11911.4920 309.6270 455522.1021 14.9337 10.3745 SMD 3045700 -21.5179 -7.08545 -24.8724 0 0 -14.3545 PRESSURE: 3045700 -11551.2 -206.96 -120.183 -206.96 -11687.2 -35.8978 -97.1312 -30.9526 -13076.2 GPRESSURE: 3045700 776.491 -191.391 -104.392 -34.4967 242.29 87.593 45.1266 198.828 -809.163 PRESSAVG: 3045700 735.457 -221.632 39.2417 -221.632 524.267 -37.9492 62.3362 -29.1508 -1266.06 GPRESSAVG: 3045700 729.684 -224.301 35.6872 -218.77 523.792 -53.1831 64.9377 -18.2937 -1264.3 ENERGY: 3045700 6410.8854 12245.0372 5002.5686 268.3173 -113391.7718 1275.0291 1.7787 0.0000 35176.6722 -53011.4832 308.1961 -88188.1554 -52824.0905 309.5833 -12104.8912 69.8728 456300.1839 -2.1132 -3.6068 SMD 3045800 -21.183 -7.03004 -25.3917 0 -0 21.6597 PRESSURE: 3045800 -11226.5 189.175 90.7058 189.175 -11606.8 111.387 120.023 108.119 -13310.7 GPRESSURE: 3045800 905.256 27.2352 -9.83363 72.6368 379.913 267.075 26.6676 215.637 -1360.85 PRESSAVG: 3045800 735.861 -134.472 61.5007 -134.472 481.439 -61.6444 84.79 -61.2706 -1144.23 GPRESSAVG: 3045800 746.773 -139.32 75.0003 -129.457 473.613 -46.333 81.4807 -69.0769 -1144.85 ENERGY: 3045800 6459.5594 12083.4559 5040.6883 259.4597 -113277.4701 1181.3566 3.0709 0.0000 35213.6416 -53036.2378 308.5200 -88249.8794 -52853.0665 309.1737 -12048.0042 -25.2283 456677.3045 24.3577 25.1799 SMD 3045900 -21.3678 -6.96823 -25.2015 0 -0 8.36933 PRESSURE: 3045900 -11055.6 -0.655651 395.668 -0.655651 -11331.4 45.2556 427.342 49.0058 -13324.4 GPRESSURE: 3045900 907.192 144.197 187.277 -46.0101 465.566 69.0968 231.947 53.216 -1430.82 PRESSAVG: 3045900 637.424 -98.9686 144.227 -98.9686 533.142 -95.7493 177.251 -96.0837 -1222.8 GPRESSAVG: 3045900 640.014 -95.972 138.281 -107.211 535.641 -111.433 170.552 -99.3233 -1223.84 ENERGY: 3045900 6282.2127 12123.1315 5008.3953 255.5511 -113313.4950 1319.0543 4.6620 0.0000 35288.0800 -53032.4081 309.1722 -88320.4881 -52851.0833 308.7824 -11903.7865 -19.3522 456743.9495 -17.4108 -16.0622 SMD 3046000 -21.5051 -6.97546 -25.1411 0 -0 4.10289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3046000 -11260.8 80.5372 -94.8511 80.5372 -11951.1 -357.9 -77.7368 -359.598 -13421.5 GPRESSURE: 3046000 620.496 12.2947 81.4428 103.044 96.6549 -276.935 41.7543 -318.53 -1545.66 PRESSAVG: 3046000 740.629 -124.64 94.3342 -124.64 546.481 -73.3043 122.285 -69.6547 -1265.72 GPRESSAVG: 3046000 742.845 -128.483 93.9236 -122.396 555.088 -86.7782 122.214 -60.7774 -1270.11 TIMING: 3046000 CPU: 70863, 0.0231032/step Wall: 70863, 0.0231032/step, 18.9575 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3046000 6346.2834 12213.5397 4993.7385 239.1547 -113126.1934 1166.7824 3.1037 0.0000 35053.9577 -53109.6334 307.1210 -88163.5911 -52918.9722 308.0176 -12211.1322 -276.1703 457395.4493 7.1314 9.2735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3046000 WRITING COORDINATES TO DCD FILE AT STEP 3046000 WRITING COORDINATES TO RESTART FILE AT STEP 3046000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3046000 FINISHED WRITING RESTART VELOCITIES SMD 3046100 -21.5812 -6.81107 -24.9909 0 0 -6.39667 PRESSURE: 3046100 -11403.3 -283.919 36.5928 -283.919 -11292.2 -48.0025 42.0358 -54.918 -13433.6 GPRESSURE: 3046100 871.014 -117.001 -5.91298 -211.682 743.646 -14.1319 159.31 -23.7577 -1314.14 PRESSAVG: 3046100 738.278 -229.873 -15.4672 -229.873 554.729 -50.9742 -2.33511 -52.5171 -1258.82 GPRESSAVG: 3046100 740.318 -226.188 -16.1786 -233.531 549.225 -38.1178 3.93731 -47.9365 -1244.98 ENERGY: 3046100 6330.4748 12269.2677 5002.3394 236.6288 -113353.7828 1333.9543 2.1496 0.0000 35160.7069 -53018.2613 308.0562 -88178.9682 -52835.3119 308.8100 -12043.0463 100.1728 455942.1672 11.3966 14.8528 SMD 3046200 -21.3869 -6.54791 -24.6759 0 0 -28.3558 PRESSURE: 3046200 -11440.9 -240.113 301.99 -240.113 -11604.5 -336.312 307.11 -333.152 -13205.4 GPRESSURE: 3046200 815.853 -106.622 52.2793 -87.9052 652.973 -217.565 18.8235 -79.8731 -1255.66 PRESSAVG: 3046200 699.542 -171.695 59.2974 -171.695 600.304 -97.1031 61.5699 -101.469 -1363.98 GPRESSAVG: 3046200 692.733 -170.427 53.0104 -161.812 603.95 -86.5864 57.8341 -110.536 -1368.82 ENERGY: 3046200 6344.3628 12269.4000 4997.0057 245.6101 -113254.3807 1295.5168 2.6130 0.0000 35145.3410 -52954.5313 307.9216 -88099.8723 -52772.9113 309.1236 -12083.6130 71.0570 456627.8381 -21.3772 -24.0474 SMD 3046300 -21.6415 -6.35431 -24.7454 0 0 -23.5928 PRESSURE: 3046300 -11235.9 -730.608 -95.3462 -730.608 -11482 -0.439215 -88.5663 0.449428 -13678.2 GPRESSURE: 3046300 888.448 -482.996 -175.921 -544.699 808.294 -9.48638 21.928 60.0542 -1449.99 PRESSAVG: 3046300 737.825 -118.764 121.34 -118.764 603.263 -9.56827 128.335 -3.80909 -1385.42 GPRESSAVG: 3046300 741.64 -124.388 117.68 -124.529 600.867 -10.8427 131.931 -15.9455 -1388.26 ENERGY: 3046300 6383.4769 12103.5737 5045.6448 258.5962 -113223.9266 1218.8483 2.5189 0.0000 35264.1562 -52947.1116 308.9626 -88211.2678 -52763.0238 309.1155 -12132.0459 82.2495 456146.6470 -14.7763 -15.2495 SMD 3046400 -21.864 -6.51965 -25.0114 0 0 -5.18375 PRESSURE: 3046400 -11200.9 -350.057 43.4848 -350.057 -11299.8 -255.29 53.7785 -259.024 -13231 GPRESSURE: 3046400 701.182 -229.519 220.556 -143.776 737.426 -28.9935 186.52 -21.1522 -1142.56 PRESSAVG: 3046400 814.365 -151.515 -27.989 -151.515 675.514 28.3985 -21.5297 24.1434 -1380.56 GPRESSAVG: 3046400 809.247 -147.394 -14.4674 -155.714 677.894 36.8223 -22.5405 29.4286 -1375.24 ENERGY: 3046400 6301.4584 12242.5652 5047.9168 262.2928 -113158.5743 1100.1770 2.8478 0.0000 35323.6190 -52877.6974 309.4836 -88201.3163 -52687.8949 309.3244 -11910.5546 98.6839 456255.0272 36.4406 37.3002 SMD 3046500 -21.2584 -6.4119 -25.0366 0 0 -3.49914 PRESSURE: 3046500 -11505.3 103.965 221.963 103.965 -11510 -108.645 232.11 -111.15 -13486.1 GPRESSURE: 3046500 849.146 151.306 332.287 173.138 524.986 -16.4207 171.613 12.8532 -1400.96 PRESSAVG: 3046500 777.218 -163.622 50.2339 -163.622 481.858 16.5323 58.5906 12.3419 -1306.08 GPRESSAVG: 3046500 776.166 -166.659 55.1216 -157.233 484.224 4.18792 55.4781 29.8969 -1298.57 ENERGY: 3046500 6462.1717 12242.6991 5006.1060 260.5854 -113310.9340 1132.0150 1.4309 0.0000 35343.9636 -52861.9624 309.6618 -88205.9260 -52683.4949 309.7526 -12167.1316 -8.9442 455609.3794 -15.6665 -12.7255 SMD 3046600 -21.0215 -5.98395 -24.8033 0 0 -19.778 PRESSURE: 3046600 -11955.7 -435.292 169.944 -435.292 -11918.9 22.7365 177.002 33.2738 -13433.8 GPRESSURE: 3046600 428.658 -210.543 106.37 -326.826 402.593 -92.7544 46.0219 64.9602 -1240.39 PRESSAVG: 3046600 875.707 -131.957 63.8164 -131.957 580.847 23.6152 71.1182 29.4698 -1384.62 GPRESSAVG: 3046600 878.275 -123.125 48.9539 -145.625 583.397 28.5812 75.439 21.0138 -1391.83 ENERGY: 3046600 6337.7162 12258.8499 5031.0679 247.1649 -113140.2683 1137.6378 1.2651 0.0000 35238.1669 -52888.3996 308.7349 -88126.5665 -52706.6612 309.6751 -12436.1640 -136.3794 456317.8943 23.9775 23.2817 SMD 3046700 -21.0949 -6.2255 -24.8028 0 0 -19.8826 PRESSURE: 3046700 -11825.6 -379.607 396.562 -379.607 -11242.2 -185.542 397.785 -180.441 -13368.5 GPRESSURE: 3046700 741.142 -374.377 473.64 -239.695 1066.63 -136.346 281.344 -369.912 -1130.95 PRESSAVG: 3046700 742.488 -146.197 118.327 -146.197 552.526 -14.0231 117.613 -8.75069 -1306.87 GPRESSAVG: 3046700 746.205 -153.952 126.778 -138.773 544.176 -28.4149 112.239 -12.9327 -1313.17 ENERGY: 3046700 6406.8770 12259.8056 4951.2488 257.1274 -113504.4585 1443.4980 0.8597 0.0000 35280.5945 -52904.4475 309.1066 -88185.0420 -52720.7509 309.5162 -12145.4382 225.6074 455094.0115 -3.9538 -7.5953 SMD 3046800 -21.289 -6.64434 -25.0735 0 0 -1.14809 PRESSURE: 3046800 -11486.2 -176.459 -264.616 -176.459 -11826 -319.115 -266.294 -313 -13388 GPRESSURE: 3046800 662.762 -325.72 -6.35116 -103.887 483.41 -118.356 1.26293 -208.404 -1273.24 PRESSAVG: 3046800 770.572 -71.9969 97.3848 -71.9969 580.84 -36.7491 99.983 -31.9081 -1260.06 GPRESSAVG: 3046800 764.356 -73.3659 94.821 -61.6462 575.906 -22.4133 103.153 -33.4512 -1263.04 ENERGY: 3046800 6250.5697 12298.0686 5031.9451 276.7515 -113369.5358 1303.1534 0.6070 0.0000 35356.5837 -52851.8567 309.7724 -88208.4404 -52660.2691 309.3431 -12233.4123 -42.3559 455071.4544 30.4494 25.7391 SMD 3046900 -21.4321 -6.73157 -25.3282 0 -0 16.4808 PRESSURE: 3046900 -11568 254.443 -237.832 254.443 -11516.1 -58.1218 -244.041 -50.9436 -13209.7 GPRESSURE: 3046900 850.063 -115.862 -193.841 78.6165 706.5 -47.1555 -59.879 -93.0975 -946.055 PRESSAVG: 3046900 686.215 -52.5518 121.962 -52.5518 384.333 -163.922 118.348 -156.779 -1186.4 GPRESSAVG: 3046900 687.615 -58.6037 129.313 -59.5578 392.825 -163.981 114.454 -161.356 -1181.68 ENERGY: 3046900 6354.4435 12319.6463 5013.8492 240.0479 -113228.3677 1120.8058 1.1047 0.0000 35358.9918 -52819.4786 309.7935 -88178.4704 -52629.0751 309.5228 -12097.9067 203.5025 456027.8603 -38.6167 -33.7462 SMD 3047000 -21.6687 -6.65658 -25.1529 0 -0 4.22954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3047000 -11899.7 229.053 384.526 229.053 -11712.3 -110.777 393.295 -110.737 -12944.3 GPRESSURE: 3047000 466.345 -29.5131 353.313 -66.7508 407.12 -131.194 307.1 -255.453 -1244.02 PRESSAVG: 3047000 702.644 37.9043 17.2031 37.9043 524.878 -95.9736 19.1262 -90.7967 -1310.23 GPRESSAVG: 3047000 706.901 42.3802 8.98337 34.8539 517.366 -98.0119 26.6252 -90.5634 -1317.65 TIMING: 3047000 CPU: 70886.1, 0.0231813/step Wall: 70886.1, 0.0231813/step, 19.0151 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3047000 6394.1601 12305.8778 5041.0573 248.7334 -112952.4586 1088.4845 2.3290 0.0000 34990.0950 -52881.7214 306.5615 -87871.8164 -52696.3065 309.0786 -12185.4349 -123.5185 455704.2728 -27.5692 -31.1289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3047000 WRITING COORDINATES TO DCD FILE AT STEP 3047000 WRITING COORDINATES TO RESTART FILE AT STEP 3047000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3047000 FINISHED WRITING RESTART VELOCITIES SMD 3047100 -21.6148 -6.10807 -24.9343 0 0 -11.0256 PRESSURE: 3047100 -11359.4 58.195 -56.1281 58.195 -11662.6 415.648 -46.6656 412.685 -13444.1 GPRESSURE: 3047100 817.958 -171.037 -32.2916 -150.37 415.228 396.693 27.6713 293.741 -1556.26 PRESSAVG: 3047100 837.295 32.0085 -8.19181 32.0085 454.518 -120.903 1.60591 -119.251 -1268.64 GPRESSAVG: 3047100 832.195 34.5554 -5.31882 39.3252 455.888 -114.719 -11.6869 -110.992 -1261.82 ENERGY: 3047100 6417.3804 12245.0358 5013.6041 230.2379 -113011.2624 898.0842 1.3298 0.0000 35344.7754 -52860.8149 309.6689 -88205.5902 -52674.0769 308.8755 -12155.3661 -107.6902 456760.4960 7.7247 8.7537 SMD 3047200 -21.4541 -6.04597 -24.598 0 0 -34.4609 PRESSURE: 3047200 -11579.5 73.4061 -88.9113 73.4061 -12464.1 56.8002 -83.2327 51.29 -13655.1 GPRESSURE: 3047200 395.701 57.7407 -271.934 -36.0894 -279.869 -30.0158 -31.7636 -173.252 -1838.72 PRESSAVG: 3047200 615.339 25.783 -86.8511 25.783 485.298 -71.7622 -80.9521 -74.4144 -1158.2 GPRESSAVG: 3047200 617.465 21.7487 -85.9377 22.3758 494.254 -75.1676 -66.4578 -76.5773 -1161.07 ENERGY: 3047200 6336.4531 12433.1576 5010.7153 255.3350 -113157.7044 933.4410 1.3931 0.0000 35306.4446 -52880.7647 309.3331 -88187.2093 -52690.2605 310.0593 -12566.2498 -574.2962 456746.9811 -19.1877 -16.4492 SMD 3047300 -21.9963 -6.68297 -24.5804 0 0 -35.7505 PRESSURE: 3047300 -11158.4 42.8327 288.215 42.8327 -11296.7 147.578 292.677 153.009 -13027.9 GPRESSURE: 3047300 860.138 -85.3737 167.936 22.9979 1097.46 47.0385 -10.5781 -6.66043 -1040.2 PRESSAVG: 3047300 711.149 -79.9889 113.037 -79.9889 468.721 9.80102 111.07 12.4434 -1196.38 GPRESSAVG: 3047300 712.697 -75.4391 109.974 -77.8716 467.749 -3.55811 110.544 14.7738 -1191.69 ENERGY: 3047300 6396.1716 12337.9921 4988.7652 242.7914 -113461.1717 1398.4884 2.1717 0.0000 35129.1069 -52965.6844 307.7794 -88094.7913 -52791.4766 309.5644 -11827.6600 305.8000 455541.4270 -5.5033 -3.7487 SMD 3047400 -21.7961 -6.53656 -25.1655 0 -0 4.82773 PRESSURE: 3047400 -11536.7 -200.457 256.453 -200.457 -12028.5 -240.118 251.121 -243.133 -13507.2 GPRESSURE: 3047400 492.942 -130.321 229.942 -32.3204 488.078 -70.2053 39.1172 -405.169 -1135.61 PRESSAVG: 3047400 806.282 73.4345 174.482 73.4345 491.088 -59.4894 174.487 -59.7103 -1295.08 GPRESSAVG: 3047400 806.891 71.5017 168.032 87.593 491.535 -53.5596 177.576 -62.3049 -1292.83 ENERGY: 3047400 6399.9385 12370.0784 5001.0159 256.4509 -113349.5947 1210.4241 1.9377 0.0000 35066.5039 -53043.2453 307.2309 -88109.7492 -52860.1662 309.2171 -12357.4497 -51.5285 456001.4450 0.7643 1.8668 SMD 3047500 -21.4824 -6.62864 -25.1217 0 -0 1.71284 PRESSURE: 3047500 -10673.9 -186.335 290.101 -186.335 -12094.6 249.036 287.44 245.974 -13557.6 GPRESSURE: 3047500 1455.51 14.1234 209.099 -49.8558 698.477 -8.602 195.043 263.595 -1113.63 PRESSAVG: 3047500 888.098 -12.1751 -13.8165 -12.1751 538.003 55.0099 -15.7557 51.0767 -1420.71 GPRESSAVG: 3047500 884.335 -7.7002 -13.0162 -18.9337 536.601 55.1426 -20.829 49.9609 -1422.14 ENERGY: 3047500 6431.0368 12215.9353 5041.6702 235.4587 -113584.9026 1471.0712 2.1298 0.0000 35070.5866 -53117.0140 307.2667 -88187.6006 -52930.5645 308.6595 -12108.6821 346.7859 455900.8565 1.7959 -0.4026 SMD 3047600 -21.1613 -6.38696 -24.9145 0 0 -12.7478 PRESSURE: 3047600 -11668.2 267.376 11.7596 267.376 -11341.6 -30.1186 24.3542 -24.0689 -14026.4 GPRESSURE: 3047600 499.204 200.856 58.0807 507.36 859.856 -59.3561 -73.0849 -0.436565 -1615.71 PRESSAVG: 3047600 844.005 -28.8095 15.5717 -28.8095 481.77 -51.1913 25.3043 -49.003 -1286.15 GPRESSAVG: 3047600 843.513 -32.5715 20.4287 -32.8544 464.54 -56.9382 20.7072 -46.7961 -1290.61 ENERGY: 3047600 6341.6726 12125.0969 5011.4080 244.1011 -113122.7147 1132.7845 1.1184 0.0000 35138.8558 -53127.6774 307.8648 -88266.5332 -52940.3249 308.0093 -12345.3874 -85.5509 457221.5602 13.2100 5.8144 SMD 3047700 -21.1419 -6.81896 -24.8079 0 0 -20.227 PRESSURE: 3047700 -11022.4 -51.6553 310.779 -51.6553 -11561.1 -456.948 309.959 -443.648 -13491.1 GPRESSURE: 3047700 1206.05 -18.5681 234.715 -160.753 537.601 -238.677 244.884 -84.553 -1155.58 PRESSAVG: 3047700 834.739 20.735 76.1539 20.735 461.061 16.4007 77.6662 29.8888 -1279.43 GPRESSAVG: 3047700 834.423 23.1199 78.3975 16.5414 472.377 26.3601 81.6233 22.8635 -1275.04 ENERGY: 3047700 6446.4779 12188.1556 5071.3460 246.0813 -113425.6181 1341.0204 1.4448 0.0000 35039.9502 -53091.1420 306.9983 -88131.0922 -52910.1405 307.9278 -12024.8776 196.0257 456560.0241 5.4559 10.5855 SMD 3047800 -21.2901 -6.64962 -24.7275 0 0 -25.8807 PRESSURE: 3047800 -11261.8 367.531 355.629 367.531 -11377.6 -180.125 349.273 -161.069 -13301.4 GPRESSURE: 3047800 572.224 214.029 234.805 157.362 376.456 -170.687 -136.932 124.414 -1394.02 PRESSAVG: 3047800 710.482 44.6428 103.193 44.6428 544.535 -12.3548 95.1407 3.70815 -1181.93 GPRESSAVG: 3047800 707.683 37.3495 105.859 43.997 539.966 -21.5268 91.6618 12.7182 -1182.28 ENERGY: 3047800 6279.2884 12285.8841 5048.8703 249.6115 -113315.5406 1154.6847 1.9207 0.0000 35255.5669 -53039.7141 308.8873 -88295.2810 -52847.7479 309.0339 -11980.2570 -148.4464 457166.7439 24.3615 21.7907 SMD 3047900 -21.3766 -6.06871 -24.5149 0 0 -40.7247 PRESSURE: 3047900 -11681.5 -306.129 521.666 -306.129 -11385.9 112.5 530.152 119.482 -13728.6 GPRESSURE: 3047900 665.143 -294.572 291.154 -108.586 517.074 106.203 351.077 162.622 -1604.98 PRESSAVG: 3047900 713.945 -41.3254 119 -41.3254 498.789 -5.18127 122.371 5.08245 -1303.71 GPRESSAVG: 3047900 717.706 -38.642 113.876 -31.5952 507.115 -1.15918 117.585 -3.09658 -1307.68 ENERGY: 3047900 6376.6988 12203.1803 5065.8903 247.4709 -113542.0435 1308.5641 1.1900 0.0000 35345.9231 -52993.1260 309.6790 -88339.0491 -52804.8149 309.2125 -12265.3331 -140.9214 456527.3504 -30.3263 -27.6188 SMD 3048000 -21.4242 -5.6856 -24.224 0 0 -60.9997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3048000 -11036.3 110.131 222.874 110.131 -11005.4 -263.241 236.33 -251.114 -12604.6 GPRESSURE: 3048000 1174.09 -156.75 -65.7022 84.5419 903.005 -117.763 124.254 -48.0888 -684.388 PRESSAVG: 3048000 705.157 12.4342 114.857 12.4342 521.682 -77.825 124.87 -69.2952 -1172.1 GPRESSAVG: 3048000 710.507 16.2058 117.984 6.08055 521.827 -77.623 126.634 -56.501 -1172.37 TIMING: 3048000 CPU: 70909.4, 0.0232306/step Wall: 70909.4, 0.0232306/step, 19.0491 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3048000 6353.5694 12345.8244 5090.5791 240.0176 -113537.7048 1542.8824 1.7868 0.0000 35026.8931 -52936.1521 306.8839 -87963.0451 -52752.8333 309.5006 -11548.7837 464.2353 456441.8081 18.2472 19.9877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3048000 WRITING COORDINATES TO DCD FILE AT STEP 3048000 WRITING COORDINATES TO RESTART FILE AT STEP 3048000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3048000 FINISHED WRITING RESTART VELOCITIES SMD 3048100 -21.7217 -5.2997 -23.9326 0 0 -81.3171 PRESSURE: 3048100 -11807.3 -484.759 -36.2644 -484.759 -11595.6 25.3955 -18.8088 36.87 -12798 GPRESSURE: 3048100 718.993 -239.693 4.76403 -387.215 572.697 24.97 12.2929 94.3242 -989.138 PRESSAVG: 3048100 756.402 -33.9452 75.7511 -33.9452 407.535 29.3265 95.2679 45.3483 -1241.17 GPRESSAVG: 3048100 755.263 -32.3005 70.383 -30.815 405.938 29.0844 93.9041 33.897 -1237.48 ENERGY: 3048100 6418.4152 12302.0723 5037.4707 240.9536 -113518.4682 1420.1134 2.5828 0.0000 35167.3141 -52929.5460 308.1141 -88096.8602 -52748.4429 309.2072 -12067.0067 100.8507 455888.1944 -25.7458 -25.4256 SMD 3048200 -21.8796 -5.15848 -23.8762 0 0 -85.307 PRESSURE: 3048200 -12143.9 -242.517 -58.2233 -242.517 -12126.8 237.396 -40.9446 248.407 -13511.2 GPRESSURE: 3048200 661.137 80.259 165.933 -81.0984 389.588 124.605 -68.2905 120.767 -1361.26 PRESSAVG: 3048200 681.978 -38.5038 70.2493 -38.5038 522.159 80.6134 84.665 90.6901 -1231.62 GPRESSAVG: 3048200 681.221 -48.5525 71.2309 -33.507 526.715 78.7019 88.9464 95.909 -1240.35 ENERGY: 3048200 6348.2161 12344.6002 4992.2849 259.5923 -113231.1698 1004.0923 2.4118 0.0000 35379.4347 -52900.5375 309.9726 -88279.9723 -52715.4781 309.6608 -12593.9670 -103.5121 456896.0272 -9.1624 -10.8029 LDB: ============= START OF LOAD BALANCING ============== 70958.4 LDB: ============== END OF LOAD BALANCING =============== 70958.4 SMD 3048300 -21.8179 -5.31014 -24.0875 0 0 -70.6955 PRESSURE: 3048300 -11861.4 -59.7461 122.1 -59.7461 -11372.4 221.498 137.469 224.445 -13863 GPRESSURE: 3048300 698.953 148.657 7.58009 182.872 778.043 93.8323 81.7683 -151.245 -1494.62 PRESSAVG: 3048300 731.663 -54.3457 -42.5671 -54.3457 460.803 81.3689 -26.9919 85.8494 -1133.69 GPRESSAVG: 3048300 723.198 -39.0666 -39.4745 -63.5543 453.965 87.4998 -24.7467 88.9338 -1124.68 ENERGY: 3048300 6473.3433 12225.9894 5075.2149 257.0455 -113375.6780 1303.4339 1.3096 0.0000 35180.3815 -52858.9599 308.2286 -88039.3414 -52676.3535 309.7050 -12365.6139 -5.8753 456737.5998 19.5922 17.4943 LDB: ============= START OF LOAD BALANCING ============== 70960.8 LDB: TIME 70960.8 LOAD: AVG 1.54143 MAX 1.58808 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2595 LDB: TIME 70960.8 LOAD: AVG 1.54143 MAX 1.58808 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2595 LDB: ============== END OF LOAD BALANCING =============== 70960.8 SMD 3048400 -21.9969 -5.92819 -24.5121 0 0 -41.2651 PRESSURE: 3048400 -11578.4 48.2431 -234.2 48.2431 -11204.3 -182.916 -209.979 -173.374 -13641.7 GPRESSURE: 3048400 627.461 -38.2304 -209.117 125.653 380.341 -363.67 -74.5304 -127.053 -1458.88 PRESSAVG: 3048400 712.643 41.2339 33.7033 41.2339 555.689 56.3506 52.0571 60.3678 -1269.85 GPRESSAVG: 3048400 714.047 33.0621 29.2432 47.0096 548.727 57.2452 48.4854 56.5288 -1272.13 ENERGY: 3048400 6420.3068 12320.7250 5052.9762 240.3324 -113290.2909 1172.2196 2.0535 0.0000 35273.0924 -52808.5851 309.0409 -88081.6774 -52622.2938 310.3898 -12141.4652 -150.3602 456644.4435 -0.5048 -3.1200 SMD 3048500 -21.796 -5.99639 -24.7478 0 0 -24.9534 PRESSURE: 3048500 -11451.5 86.2674 14.3574 86.2674 -11891.4 276.777 30.6207 272.665 -13376.3 GPRESSURE: 3048500 803.415 -38.3826 -23.196 25.1747 257.343 185.272 -135.388 166.586 -1288.92 PRESSAVG: 3048500 789.041 -26.6938 -27.0867 -26.6938 500.985 120.872 -7.1322 124.542 -1306.22 GPRESSAVG: 3048500 791.055 -31.1482 -26.7151 -32.2073 509.014 118.287 -1.15267 131.026 -1308.27 ENERGY: 3048500 6380.3619 12230.0908 5014.1388 251.2484 -113477.4112 1336.8445 1.3870 0.0000 35329.2628 -52934.0770 309.5330 -88263.3399 -52748.7957 309.8800 -12239.7412 -76.0545 456086.1937 -5.3963 -2.7327 SMD 3048600 -21.9105 -5.93244 -24.3832 0 0 -50.356 PRESSURE: 3048600 -10970.1 -191.003 213.142 -191.003 -11445.5 678.13 230.972 673.742 -13695.2 GPRESSURE: 3048600 1082.27 -20.4958 113.258 -182.092 616.769 365.786 95.7322 435.849 -1195.07 PRESSAVG: 3048600 831.338 8.1773 -20.1054 8.1773 570.077 160.986 -4.22647 155.11 -1310.15 GPRESSAVG: 3048600 835.967 16.2244 -21.0478 24.5345 568.59 165.986 -12.1482 151.161 -1304.68 ENERGY: 3048600 6270.6160 12243.1927 5050.8097 267.1675 -113423.7167 1389.0162 1.7997 0.0000 35237.0362 -52964.0787 308.7250 -88201.1149 -52770.8152 309.9675 -12036.9096 167.9884 456397.7573 30.4222 33.2941 SMD 3048700 -21.8613 -5.9669 -24.3192 0 0 -54.8733 PRESSURE: 3048700 -11497.8 -207.901 102.29 -207.901 -11695.3 -3.45634 126.796 -14.1922 -13830.5 GPRESSURE: 3048700 567.35 -389.833 -80.9101 -101.124 423.474 70.8382 103.098 -72.796 -1641.58 PRESSAVG: 3048700 763.103 -0.811809 91.638 -0.811809 518.164 83.0098 112.178 73.6985 -1442.95 GPRESSAVG: 3048700 758.732 -6.56089 97.4872 -6.77816 519.439 79.4017 116.56 77.6201 -1442.38 ENERGY: 3048700 6395.2916 12258.7861 5111.4794 261.7843 -113395.0917 1121.8475 1.8644 0.0000 35276.0631 -52967.9752 309.0669 -88244.0384 -52783.2826 309.1066 -12341.1863 -216.9179 455798.5516 -53.8948 -54.7349 SMD 3048800 -21.7142 -6.3631 -24.8307 0 0 -19.4081 PRESSURE: 3048800 -11512.8 18.0632 257.742 18.0632 -11926.5 -185.918 271.227 -193.699 -13497 GPRESSURE: 3048800 702.981 2.79808 187.013 84.0708 371.087 -82.8853 71.9958 11.16 -1042.57 PRESSAVG: 3048800 772.438 -7.61418 55.0929 -7.61418 575.37 -43.9606 75.5469 -55.3032 -1205.64 GPRESSAVG: 3048800 782.297 0.679523 48.1218 -15.4436 569.866 -51.9931 82.017 -52.8886 -1212.06 ENERGY: 3048800 6386.5088 12110.0950 5104.9155 243.6360 -113276.4744 1137.1679 1.1386 0.0000 35364.0112 -52929.0013 309.8375 -88293.0125 -52746.5996 309.4577 -12312.1177 10.4997 456001.5613 47.3885 46.7024 SMD 3048900 -21.7029 -6.50794 -24.9849 0 0 -8.75827 PRESSURE: 3048900 -11536.2 5.11626 182.702 5.11626 -11875.9 0.516442 200.324 -1.62703 -13417.4 GPRESSURE: 3048900 537.404 56.2446 142.168 153.392 549.806 84.204 80.2524 203.673 -1292.44 PRESSAVG: 3048900 737.832 -10.0661 114.326 -10.0661 546.117 21.8097 127.564 15.5581 -1279.95 GPRESSAVG: 3048900 726.189 -13.9805 115.51 -8.73836 558.871 15.2567 131.798 6.51565 -1284.72 ENERGY: 3048900 6391.8959 12302.4437 5096.7959 242.6209 -113472.9803 1173.5539 1.2114 0.0000 35325.8056 -52938.6531 309.5027 -88264.4587 -52743.1897 309.5154 -12276.4966 -68.4097 455133.4769 1.3332 0.1144 SMD 3049000 -21.3771 -5.74123 -24.681 0 0 -29.9421 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3049000 -11012.6 -245.999 80.2513 -245.999 -11778.8 -88.9175 96.5493 -86.5476 -13784.9 GPRESSURE: 3049000 879.694 -154.291 -16.3059 -65.7255 567.953 234.652 224.418 18.9441 -1298.95 PRESSAVG: 3049000 895.277 -104.985 62.0556 -104.985 554.202 26.6484 82.5906 26.3547 -1422.2 GPRESSAVG: 3049000 892.496 -102.85 73.5746 -109.29 541.201 29.2337 79.4481 30.4925 -1415.84 TIMING: 3049000 CPU: 70932.6, 0.0232432/step Wall: 70932.6, 0.0232432/step, 19.053 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3049000 6503.3515 12193.5565 5109.8049 274.2528 -113546.8926 1247.5085 0.7658 0.0000 35313.9917 -52903.6608 309.3992 -88217.6525 -52715.6145 309.6705 -12192.1016 49.5666 455206.3306 9.0915 5.9538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3049000 WRITING COORDINATES TO DCD FILE AT STEP 3049000 WRITING COORDINATES TO RESTART FILE AT STEP 3049000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3049000 FINISHED WRITING RESTART VELOCITIES SMD 3049100 -21.2289 -5.12957 -24.1294 0 0 -68.3386 PRESSURE: 3049100 -11015.3 -142.032 258.563 -142.032 -11408 47.8677 278.904 50.8822 -13676.6 GPRESSURE: 3049100 777.279 -146.156 275.477 -166.214 715.182 195.542 133.243 121.573 -1478.21 PRESSAVG: 3049100 892.135 2.53108 208.186 2.53108 503.749 101.465 228.198 101.849 -1391.08 GPRESSAVG: 3049100 891.596 5.80795 196.682 10.0032 503.031 108.98 227.399 96.9202 -1386.9 ENERGY: 3049100 6468.3014 12207.1845 5059.2517 245.0176 -113291.3517 1131.8432 0.7041 0.0000 35254.3802 -52924.6690 308.8770 -88179.0492 -52742.4835 309.2828 -12033.3188 4.7496 456153.7893 1.6024 2.5762 SMD 3049200 -21.4304 -5.45429 -24.2507 0 0 -59.9825 PRESSURE: 3049200 -11509.8 99.4261 334.156 99.4261 -11735 -273.257 344.42 -262.167 -13386.3 GPRESSURE: 3049200 568.005 101.413 125.51 195.932 469.727 -72.3183 187.442 -105.08 -1507.62 PRESSAVG: 3049200 815.06 68.2513 182.879 68.2513 453.05 13.6706 196.195 21.5398 -1393.05 GPRESSAVG: 3049200 826.084 65.0013 185.992 64.4845 455.603 10.9191 193.993 21.9126 -1397.8 ENERGY: 3049200 6396.1724 12189.7725 5108.6265 235.3760 -113608.7299 1334.7026 1.2243 0.0000 35459.6716 -52883.1840 310.6756 -88342.8556 -52688.4932 310.1484 -12210.3483 -156.6302 456461.9407 -41.6460 -38.7057 SMD 3049300 -21.5114 -6.18048 -24.7398 0 0 -26.068 PRESSURE: 3049300 -11317.2 -44.1478 241.952 -44.1478 -12235.6 -57.699 243.339 -40.6144 -12774.5 GPRESSURE: 3049300 1165.29 182.27 238.043 46.4171 430.929 128.765 203.289 -71.4932 -939.074 PRESSAVG: 3049300 837.829 74.4335 180.095 74.4335 508.9 7.25008 184.626 20.0845 -1333.02 GPRESSAVG: 3049300 832.524 61.2474 182.054 81.3853 516.216 5.36761 177.705 17.5864 -1332.84 ENERGY: 3049300 6323.5668 12198.9061 5129.8802 230.8201 -113504.3977 1242.8210 2.0473 0.0000 35410.2942 -52966.0620 310.2430 -88376.3562 -52774.7972 309.5961 -12109.1029 219.0497 456290.7668 4.5696 5.3012 SMD 3049400 -21.4888 -6.52474 -25.0834 0 0 -2.26596 PRESSURE: 3049400 -12343.3 -254.108 141.582 -254.108 -12126.8 -3.02671 147.199 10.1128 -13939 GPRESSURE: 3049400 102.62 -136.053 160.467 -72.9165 238.117 94.2657 190.022 81.8771 -1603.97 PRESSAVG: 3049400 869.726 29.7245 130.415 29.7245 412.651 -68.2982 131.566 -55.3765 -1195.54 GPRESSAVG: 3049400 871.8 29.1713 123.705 32.4171 410.236 -67.4387 143.943 -48.8764 -1196.93 ENERGY: 3049400 6502.3292 12276.3538 5069.7920 253.6969 -113494.4436 1061.7418 1.7983 0.0000 35293.6218 -53035.1099 309.2208 -88328.7317 -52846.1837 309.0954 -12803.0459 -421.0767 455514.3800 28.9447 28.3686 SMD 3049500 -21.4357 -6.3958 -24.9301 0 0 -12.9835 PRESSURE: 3049500 -11601.8 -187.156 569.672 -187.156 -11446.9 -263.897 566.972 -249.788 -13344.7 GPRESSURE: 3049500 957.73 -126.706 649.544 142.358 732.58 -201.306 471.53 -249.311 -1139.61 PRESSAVG: 3049500 809.878 4.59279 74.3928 4.59279 447.41 -125.866 75.0747 -112.521 -1166.48 GPRESSAVG: 3049500 806.3 3.44334 77.6067 1.58345 443.243 -122.035 60.825 -117.441 -1168.12 ENERGY: 3049500 6467.2457 12341.1359 5066.0125 270.5018 -113456.7284 1326.2277 1.1447 0.0000 34960.6644 -53023.7958 306.3036 -87984.4601 -52833.3364 308.9372 -12131.1457 183.5683 455964.9960 30.2697 27.1398 SMD 3049600 -21.8975 -6.21397 -24.4926 0 0 -43.4529 PRESSURE: 3049600 -12113.5 -310.678 371.061 -310.678 -11845.5 -50.1864 377.636 -29.9851 -13883.4 GPRESSURE: 3049600 199.495 -128.027 266.806 -216.285 49.773 67.6738 253.674 -29.7702 -1871.7 PRESSAVG: 3049600 842.745 -17.4453 113.765 -17.4453 487.518 -18.2439 117 -0.521964 -1283.69 GPRESSAVG: 3049600 844.148 -11.1871 116.357 -23.1925 486 -12.6411 122.307 -6.89111 -1288.04 ENERGY: 3049600 6342.1517 12277.1229 5095.2358 247.5444 -113257.9064 992.0562 2.4650 0.0000 35385.0038 -52916.3264 310.0214 -88301.3303 -52723.0288 309.6460 -12614.1316 -540.8105 457492.6229 15.5247 14.0355 SMD 3049700 -21.9578 -5.56138 -24.7807 0 0 -23.5025 PRESSURE: 3049700 -11186 -81.3626 288.83 -81.3626 -11463 -74.8928 284.527 -65.9321 -13615.6 GPRESSURE: 3049700 968.219 -143.355 61.0257 -163.911 458.558 -46.1591 41.4473 -110.59 -1356.26 PRESSAVG: 3049700 799.267 -60.0478 47.7384 -60.0478 583.91 -57.5333 46.9782 -43.1118 -1310.6 GPRESSAVG: 3049700 796.933 -65.6787 48.4526 -56.2651 584.065 -62.8842 46.3643 -28.4436 -1303.13 ENERGY: 3049700 6424.0960 12137.0925 5024.5210 231.2027 -113460.1162 1329.8605 2.9904 0.0000 35251.5203 -53058.8328 308.8519 -88310.3531 -52871.1743 309.0874 -12088.1946 23.5058 456683.2971 24.1927 25.9548 SMD 3049800 -21.7654 -5.44749 -24.3794 0 0 -51.4537 PRESSURE: 3049800 -11121.1 80.205 216.744 80.205 -11612 -213.287 218.289 -206.718 -13366.5 GPRESSURE: 3049800 1102.02 -4.69559 -20.9873 -121.159 569.002 -223.1 126.877 -334.917 -1011.23 PRESSAVG: 3049800 730.291 63.0142 128.18 63.0142 506.125 8.30167 125.278 16.3035 -1289.17 GPRESSAVG: 3049800 733.609 60.0261 126.53 60.9529 507.259 2.10834 126.641 6.335 -1284.53 ENERGY: 3049800 6424.6245 12217.4994 5030.3889 268.3071 -113566.6387 1362.8497 2.4168 0.0000 35250.1109 -53010.4415 308.8395 -88260.5523 -52823.5416 308.7660 -12033.1900 219.9324 455814.9810 -17.5831 -14.5542 SMD 3049900 -21.4985 -5.37609 -24.303 0 0 -56.8335 PRESSURE: 3049900 -11244.9 45.4094 63.9743 45.4094 -10900.5 -296.713 66.638 -296.384 -13913.2 GPRESSURE: 3049900 815.193 52.5497 -139.96 87.6198 840.863 -96.7458 -116.966 -21.8738 -1923.02 PRESSAVG: 3049900 697.896 -15.7677 79.5455 -15.7677 579.498 2.25603 83.297 4.48922 -1320.44 GPRESSAVG: 3049900 702.667 3.11938 78.1978 -9.26365 582.394 8.10716 78.4569 14.5118 -1325.61 ENERGY: 3049900 6409.4563 12313.0792 5010.4817 249.6020 -113239.1432 1115.5157 0.3247 0.0000 35199.8778 -52940.8058 308.3994 -88140.6836 -52756.7809 308.7578 -12019.5286 -88.9865 456400.4770 -14.3482 -13.5168 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3050000 -21.4883 -5.22808 -24.0773 0 0 -72.5828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3050000 -11410.8 -45.1292 -65.9015 -45.1292 -11395.5 -356.822 -63.3106 -354.711 -13059.3 GPRESSURE: 3050000 699.278 83.2881 132.374 -148.696 835.407 -232.384 -39.3716 -280.212 -1127.04 PRESSAVG: 3050000 786.737 14.1392 54.4013 14.1392 473.101 -78.4611 58.6253 -73.1238 -1279.78 GPRESSAVG: 3050000 782.415 5.42373 60.4247 9.20168 471.664 -77.3906 62.9718 -64.8496 -1276.51 TIMING: 3050000 CPU: 70955.8, 0.023196/step Wall: 70955.8, 0.023196/step, 19.0078 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050000 6432.0796 12271.6376 5072.1249 246.3771 -113340.2287 1230.1876 0.6442 0.0000 35216.8766 -52870.3010 308.5484 -88087.1776 -52687.9749 309.5778 -11955.2303 135.8832 455523.2539 -6.6478 -7.4769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3050000 WRITING COORDINATES TO DCD FILE AT STEP 3050000 WRITING COORDINATES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART VELOCITIES SMD 3050100 -21.6339 -5.16944 -24.541 0 0 -40.4399 PRESSURE: 3050100 -11290.9 -211.541 4.5294 -211.541 -11961.4 -175.119 14.6892 -179.405 -13880.8 GPRESSURE: 3050100 828.368 -89.7942 40.4457 -236.636 493.695 -44.9616 -3.73078 19.3071 -1463.84 PRESSAVG: 3050100 824.496 46.4317 -28.05 46.4317 551.637 -38.4611 -23.3127 -39.1563 -1393.27 GPRESSAVG: 3050100 821.79 43.0967 -27.6645 43.9795 558.817 -40.029 -25.5691 -53.9356 -1394.38 ENERGY: 3050100 6525.2898 12198.5072 5039.1112 246.2518 -113584.5156 1259.4676 0.5969 0.0000 35399.6270 -52915.6640 310.1495 -88315.2911 -52729.2819 309.8603 -12377.6952 -47.2594 455442.5287 -5.7110 -4.5915 SMD 3050200 -21.9156 -5.05871 -24.2814 0 0 -58.5408 PRESSURE: 3050200 -11207.9 204.621 -40.6753 204.621 -11484.8 262.555 -25.2457 249.65 -13575.1 GPRESSURE: 3050200 715.016 52.5749 -53.3545 141.046 522.453 228.316 -18.0806 260.349 -1092.64 PRESSAVG: 3050200 786.071 -62.7739 -36.5145 -62.7739 527.959 -12.9201 -21.4145 -21.9414 -1330.12 GPRESSAVG: 3050200 789.438 -54.0444 -46.9616 -58.743 527.073 -20.5811 -16.2764 -7.16068 -1335.06 ENERGY: 3050200 6479.9827 12234.6511 5091.4805 264.1122 -113264.8731 1025.6844 1.9181 0.0000 35168.4447 -52998.5993 308.1240 -88167.0440 -52807.3880 309.8792 -12089.2721 48.2773 455426.7170 -5.3648 -6.1829 SMD 3050300 -21.6786 -4.44672 -24.549 0 0 -40.0226 PRESSURE: 3050300 -11850.5 -62.5987 -200.269 -62.5987 -11764.2 310.272 -185.471 293.734 -13958.6 GPRESSURE: 3050300 648.958 -132.372 52.2355 -42.2498 335.691 309.855 -219.45 171.113 -1495.84 PRESSAVG: 3050300 678.535 -5.54777 18.8504 -5.54777 599.226 142.102 31.5171 128.681 -1237.59 GPRESSAVG: 3050300 681.788 -7.16687 29.7955 -12.4085 597.591 151.346 30.2591 124.975 -1234.78 ENERGY: 3050300 6562.4269 12153.4669 5009.0959 256.0679 -113390.6140 1201.1940 1.9020 0.0000 35290.0123 -52916.4482 309.1891 -88206.4605 -52736.5112 310.0897 -12524.4199 -170.3953 456115.0346 13.3918 14.8669 SMD 3050400 -21.728 -4.82988 -24.13 0 0 -69.2014 PRESSURE: 3050400 -11686.4 273.4 -97.8767 273.4 -11316.2 185.297 -89.5635 172.631 -13509.9 GPRESSURE: 3050400 665.684 128.553 26.3099 127.675 677.19 35.4275 -62.6811 71.0088 -1313.53 PRESSAVG: 3050400 662.921 18.6348 -78.9183 18.6348 719.369 70.1316 -67.8836 54.0042 -1362.68 GPRESSAVG: 3050400 667.422 7.68038 -81.9962 22.8093 709.815 79.1651 -66.62 44.7308 -1355.31 ENERGY: 3050400 6343.6604 12271.3116 5075.5577 234.5255 -113536.6520 1244.7375 0.8933 0.0000 35370.5228 -52995.4432 309.8945 -88365.9660 -52799.9256 309.7497 -12170.8334 9.7803 455670.7671 6.5360 7.3087 SMD 3050500 -22.2118 -5.73446 -24.3945 0 0 -50.8954 PRESSURE: 3050500 -11418 -46.9134 127.537 -46.9134 -11676.7 144.93 132.122 139.315 -13419 GPRESSURE: 3050500 838.908 -245.089 -74.2121 -99.3209 402.499 108.179 8.3948 282.982 -1341.01 PRESSAVG: 3050500 720.715 -66.4668 39.9879 -66.4668 575.084 -45.6698 45.6554 -58.6978 -1271.85 GPRESSAVG: 3050500 716.289 -51.601 31.4646 -66.644 581.913 -57.2421 42.2493 -57.9295 -1271.06 ENERGY: 3050500 6316.5298 12216.7957 5020.9656 254.2731 -113580.7997 1401.9474 0.9394 0.0000 35404.9222 -52964.4265 310.1959 -88369.3487 -52781.4217 309.5750 -12171.2477 -33.2018 457379.4541 7.9827 9.0477 SMD 3050600 -22.2677 -5.90414 -24.5451 0 0 -40.5013 PRESSURE: 3050600 -11825.3 -84.5447 -398.61 -84.5447 -12019.8 138.538 -399.271 137.42 -13837.6 GPRESSURE: 3050600 517.11 -39.0264 -272.932 -40.7794 267.57 190.003 -379.377 274.309 -1768.42 PRESSAVG: 3050600 738.407 -84.0103 -47.4387 -84.0103 504.35 -46.7325 -48.316 -48.0679 -1264.59 GPRESSAVG: 3050600 740.377 -84.9901 -44.8224 -75.4331 503.884 -40.5178 -44.9647 -43.1785 -1269.57 ENERGY: 3050600 6425.2357 12171.7453 5015.8669 230.4949 -113444.9998 1274.4143 1.0980 0.0000 35341.7124 -52984.4324 309.6421 -88326.1448 -52797.4479 309.6191 -12560.9089 -327.9123 458047.3601 -7.2793 -8.4380 SMD 3050700 -22.3205 -5.92701 -24.2276 0 0 -62.6255 PRESSURE: 3050700 -11270.1 -105.403 -91.154 -105.403 -11710.7 161.666 -92.4191 157.583 -13045.5 GPRESSURE: 3050700 1092.22 -110.603 112.539 72.619 884.876 246.125 190.394 180.458 -970.587 PRESSAVG: 3050700 794.302 -18.818 26.459 -18.818 455.427 21.018 25.2003 19.4609 -1191.93 GPRESSAVG: 3050700 791.203 -21.7215 36.5124 -26.3948 463.363 20.7946 24.8611 13.9703 -1190.9 ENERGY: 3050700 6381.2574 12261.6293 5073.7294 263.4727 -113758.4059 1571.0824 1.5393 0.0000 35224.2807 -52981.4148 308.6132 -88205.6954 -52799.2885 309.3634 -12008.7875 335.5035 457047.5273 19.2663 21.2236 SMD 3050800 -22.4845 -5.86561 -24.3839 0 0 -51.8403 PRESSURE: 3050800 -11513.5 101.934 -12.3211 101.934 -12169.2 -341.49 -6.52275 -344.623 -13710.6 GPRESSURE: 3050800 802.494 38.5988 13.9931 125.391 239.177 -321.921 120.378 -244.643 -1332.25 PRESSAVG: 3050800 841.292 -31.9066 19.5372 -31.9066 417.826 -42.3825 17.2041 -48.1002 -1278.78 GPRESSAVG: 3050800 832.979 -24.2713 13.5953 -27.5296 404.495 -43.9813 22.7474 -40.6413 -1278.2 ENERGY: 3050800 6395.9990 12268.5333 5044.8491 269.3247 -113512.9797 1085.4319 1.4695 0.0000 35411.9447 -53035.4276 310.2574 -88447.3723 -52848.8081 309.2700 -12464.4155 -96.8596 456581.3861 -6.5553 -13.5751 SMD 3050900 -21.9965 -6.28989 -24.3151 0 0 -56.6863 PRESSURE: 3050900 -11848.5 -50.2074 43.5697 -50.2074 -12081.4 -44.0516 61.2966 -50.2482 -13630.6 GPRESSURE: 3050900 436.523 -134.322 2.73727 -126.999 88.0815 7.18025 -52.8317 -29.4153 -1426.74 PRESSAVG: 3050900 866.509 -68.2683 39.5899 -68.2683 362.023 -20.675 53.3351 -25.1433 -1143.9 GPRESSAVG: 3050900 865.356 -83.0418 41.9355 -69.248 364.554 -20.8839 50.7151 -38.4204 -1142.54 ENERGY: 3050900 6413.1021 12339.4786 5074.3472 255.0728 -113373.0278 1106.0837 1.4685 0.0000 35144.7329 -53038.7421 307.9163 -88183.4750 -52844.4072 309.6470 -12520.1495 -300.7122 456670.3544 28.2116 29.1246 SMD 3051000 -21.7041 -6.13836 -24.5315 0 0 -41.7223 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3051000 -11311.9 -25.7323 122.801 -25.7323 -12145.5 112.262 136.516 104.41 -13372.2 GPRESSURE: 3051000 725.393 -25.3993 -14.7714 20.1347 405.632 56.7958 98.6914 -26.2422 -1066.15 PRESSAVG: 3051000 809.295 2.64241 -36.2031 2.64241 447.238 -142.488 -22.5302 -149.532 -1270.92 GPRESSAVG: 3051000 819.774 1.73587 -46.8482 4.57639 445.382 -151.575 -35.765 -129.996 -1273 TIMING: 3051000 CPU: 70979.1, 0.0232968/step Wall: 70979.1, 0.0232968/step, 19.0839 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3051000 6414.3224 12217.2966 5089.7796 250.2334 -113658.6861 1372.8649 0.8390 0.0000 35334.2154 -52979.1348 309.5764 -88313.3502 -52792.4360 309.7643 -12276.5488 21.6252 456019.4750 -4.7956 -2.6131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3051000 WRITING COORDINATES TO DCD FILE AT STEP 3051000 WRITING COORDINATES TO RESTART FILE AT STEP 3051000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3051000 FINISHED WRITING RESTART VELOCITIES SMD 3051100 -22.0799 -5.89005 -24.5414 0 0 -41.1066 PRESSURE: 3051100 -11195.7 -265.284 53.4982 -265.284 -11852.6 -439.469 62.1516 -440.218 -13837.8 GPRESSURE: 3051100 874.744 -274.62 -62.6502 -144.186 670.858 -354.18 169.916 -219.967 -1500.41 PRESSAVG: 3051100 849.825 -0.566446 39.7883 -0.566446 407.62 -78.2455 55.0861 -84.7388 -1355.93 GPRESSAVG: 3051100 848.14 -4.32469 43.6922 4.47073 410.391 -67.222 66.4388 -100.721 -1352.87 ENERGY: 3051100 6453.3326 12225.4299 5067.0706 254.8453 -113379.0993 1191.7326 0.7171 0.0000 35138.3368 -53047.6345 307.8603 -88185.9713 -52862.1403 309.7825 -12295.3672 15.0637 455831.3383 -32.8274 -31.4462 SMD 3051200 -22.3078 -5.66043 -23.7183 0 0 -98.364 PRESSURE: 3051200 -11334 13.9434 -272.149 13.9434 -11960.8 -139.907 -262.945 -160.265 -13325.2 GPRESSURE: 3051200 568.55 -50.7718 -240.844 -26.711 293.9 -40.0549 28.2774 -110.954 -1285.25 PRESSAVG: 3051200 611.723 -16.1454 57.3011 -16.1454 596.167 -73.0313 69.7625 -85.424 -1171.53 GPRESSAVG: 3051200 612.79 -6.85731 57.7873 -21.2682 588.918 -72.5881 73.2112 -84.9764 -1180.15 ENERGY: 3051200 6387.3785 12264.5794 5056.8509 266.0377 -113679.0346 1339.6975 1.2421 0.0000 35308.0655 -53055.1830 309.3473 -88363.2485 -52864.4919 309.6926 -12206.6545 -140.9338 455107.8634 12.1183 7.1863 SMD 3051300 -22.6308 -5.4549 -23.6296 0 0 -104.596 PRESSURE: 3051300 -12251.5 -228.116 18.2266 -228.116 -11793 64.2307 22.9458 41.7047 -13778.3 GPRESSURE: 3051300 115.628 -159.988 16.3732 -111.283 261.468 -26.7498 -32.3519 -61.3534 -1578.93 PRESSAVG: 3051300 626.879 13.854 78.5964 13.854 530.76 -122.909 85.7651 -147.42 -1166.68 GPRESSAVG: 3051300 621.548 10.8159 82.376 4.6325 536.377 -126.379 80.7174 -141.259 -1162.98 ENERGY: 3051300 6361.5096 12176.3839 5075.2151 252.0689 -113485.8196 1234.3998 2.1393 0.0000 35254.4405 -53129.6625 308.8775 -88384.1030 -52933.9329 309.3611 -12607.6140 -400.6104 456596.9098 -3.0130 -1.6840 SMD 3051400 -22.5373 -5.51502 -23.9698 0 0 -81.0268 PRESSURE: 3051400 -11258.2 -370.185 244.219 -370.185 -11644.7 188.693 254.197 176.206 -13251 GPRESSURE: 3051400 1092.45 -233.79 92.1676 -240.699 620.959 184.622 96.3531 99.3168 -960.543 PRESSAVG: 3051400 712.984 -52.986 135.122 -52.986 629.483 43.7947 141.48 27.8524 -1253.36 GPRESSAVG: 3051400 718.023 -55.6182 133.228 -42.1502 632.828 50.4373 153.849 17.4212 -1258.42 ENERGY: 3051400 6468.5740 12216.0508 5058.0150 245.3806 -113405.7879 1315.4223 1.2911 0.0000 35020.4063 -53080.6478 306.8270 -88101.0540 -52896.6823 308.7004 -12051.2978 250.9567 456172.0170 29.7016 30.8116 SMD 3051500 -22.1646 -5.44826 -24.145 0 0 -68.9229 PRESSURE: 3051500 -11179.1 9.58504 617.393 9.58504 -11481.7 129.683 624.384 121.542 -13595.5 GPRESSURE: 3051500 786.304 1.66783 497.397 31.9246 676.625 67.5539 350.473 170.074 -1396.4 PRESSAVG: 3051500 669.167 1.85841 181.238 1.85841 697.928 32.6185 193.596 18.7004 -1362.95 GPRESSAVG: 3051500 657.222 7.57831 180.978 -7.23042 690.398 19.1129 177.964 29.1822 -1358.46 ENERGY: 3051500 6284.9704 12328.9582 5058.0335 256.1300 -113508.4465 1147.5916 1.3997 0.0000 35287.0766 -53144.2865 309.1634 -88431.3631 -52947.8789 309.2808 -12085.4087 22.1760 455765.5237 1.3829 -3.6121 SMD 3051600 -21.5729 -5.1349 -23.8798 0 0 -87.4206 PRESSURE: 3051600 -11615.4 1.60459 470.967 1.60459 -11206.1 325.12 468.698 319.622 -13447.6 GPRESSURE: 3051600 523.862 -230.51 477.338 47.5227 515.388 84.1554 250.663 93.4114 -1451.18 PRESSAVG: 3051600 647.323 -11.1154 93.647 -11.1154 620.932 34.439 94.7509 26.4873 -1280.19 GPRESSAVG: 3051600 655.407 -19.0559 90.918 -2.458 628.097 40.4002 106.222 20.4353 -1282.77 ENERGY: 3051600 6437.9892 12252.3620 5107.0197 247.2227 -113449.1887 1029.8180 1.1848 0.0000 35157.0739 -53216.5185 308.0244 -88373.5924 -53035.9841 308.9869 -12089.6883 -137.3091 455408.9184 -3.9792 0.2441 SMD 3051700 -21.5176 -5.40026 -24.1732 0 0 -67.1031 PRESSURE: 3051700 -11461.2 387.494 374.658 387.494 -11275.3 341.256 378.272 346.163 -13162.6 GPRESSURE: 3051700 1005.81 201.483 -91.3084 168.057 667.254 178.479 94.1733 357.755 -1041.96 PRESSAVG: 3051700 779.835 -38.4507 5.91127 -38.4507 540.128 12.375 6.52749 10.8852 -1360.41 GPRESSAVG: 3051700 777.624 -32.7794 11.8495 -48.8627 541.978 9.63847 -9.63465 11.5341 -1353.14 ENERGY: 3051700 6324.1953 12158.1425 5081.7883 266.6833 -113208.9820 1066.5009 0.8945 0.0000 35153.3613 -53157.4159 307.9919 -88310.7772 -52969.7357 307.9485 -11966.3504 210.3685 456156.1522 -13.4810 -11.1800 SMD 3051800 -21.5159 -5.70924 -24.4148 0 0 -50.3877 PRESSURE: 3051800 -11941.6 -33.8702 172.587 -33.8702 -11727.2 260.859 167.861 273.191 -13610 GPRESSURE: 3051800 594.479 -63.4988 -50.3497 -143.992 278.677 86.083 58.5269 97.3354 -1438.04 PRESSAVG: 3051800 719.651 -73.1343 -7.69821 -73.1343 540.916 70.2669 -12.7549 80.428 -1268.81 GPRESSAVG: 3051800 726.07 -70.6853 -10.3 -78.0648 535.45 83.8401 0.881736 91.7851 -1274.91 ENERGY: 3051800 6390.9217 12119.5084 5032.5779 256.0826 -113422.7630 1012.7975 0.9271 0.0000 35317.5605 -53292.3873 309.4305 -88609.9478 -53104.0152 308.5227 -12426.2599 -188.2962 455485.4681 -2.7487 -4.4644 SMD 3051900 -21.3337 -5.26773 -24.9116 0 0 -15.9351 PRESSURE: 3051900 -11910.6 2.17213 274.367 2.17213 -12045.6 -29.6718 268.707 -15.5094 -14199.5 GPRESSURE: 3051900 562.453 31.2258 177.921 -48.9195 0.571568 39.7059 36.4077 -148.819 -1860.52 PRESSAVG: 3051900 810.855 -50.4267 94.5892 -50.4267 540.569 155.95 90.594 170.026 -1334.01 GPRESSAVG: 3051900 808.83 -55.2313 108.713 -30.888 538.309 144.664 78.2686 162.626 -1330.04 ENERGY: 3051900 6432.7807 12209.1471 5041.5114 256.0797 -113486.2132 1054.9266 0.6495 0.0000 35223.6458 -53267.4724 308.6077 -88491.1183 -53082.2915 307.3443 -12718.5775 -432.4980 457282.3648 5.8045 5.6993 SMD 3052000 -21.415 -5.13339 -24.3051 0 0 -58.1468 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3052000 -11759.5 -14.4634 -109.064 -14.4634 -11469.3 -50.3138 -114.796 -43.212 -14110 GPRESSURE: 3052000 883.679 -1.35115 -99.1332 -132.032 695.376 -5.44568 -179.373 159.855 -1572.99 PRESSAVG: 3052000 792.812 -101.975 94.6372 -101.975 536.906 -42.284 91.6901 -34.4564 -1315.68 GPRESSAVG: 3052000 790.621 -92.5333 85.8448 -110.582 543.041 -37.2614 96.7039 -37.6249 -1320.8 TIMING: 3052000 CPU: 71002.5, 0.0233585/step Wall: 71002.5, 0.0233585/step, 19.128 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3052000 6369.3466 12219.6699 5095.0273 256.3511 -113621.8202 1255.0509 0.6824 0.0000 35211.4928 -53214.1991 308.5012 -88425.6919 -53032.3957 308.3898 -12446.2817 2.0215 456695.0177 4.6805 4.2891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3052000 WRITING COORDINATES TO DCD FILE AT STEP 3052000 WRITING COORDINATES TO RESTART FILE AT STEP 3052000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3052000 FINISHED WRITING RESTART VELOCITIES SMD 3052100 -22.2347 -5.7468 -24.2507 0 0 -61.9939 PRESSURE: 3052100 -11726.8 -58.906 382.706 -58.906 -11378.8 -426.853 375.607 -422.053 -14179.1 GPRESSURE: 3052100 647.019 -48.7269 331.787 -100.956 881.837 -300.598 66.165 -244.556 -1644.91 PRESSAVG: 3052100 719.358 -17.2227 10.0761 -17.2227 551.353 20.0564 1.79621 22.513 -1339.53 GPRESSAVG: 3052100 716.38 -30.4219 -6.24508 -9.20985 549.697 18.9518 14.9633 16.4211 -1336.01 ENERGY: 3052100 6380.7557 12238.4827 5122.4994 264.2004 -113608.2553 1308.2065 1.2991 0.0000 35186.5127 -53106.2987 308.2823 -88292.8114 -52923.5450 309.0691 -12428.2342 -38.6850 455858.5207 -22.9412 -23.3113 SMD 3052200 -23.049 -6.23029 -24.6379 0 0 -35.1611 PRESSURE: 3052200 -11715.7 -527.237 289.719 -527.237 -11596.4 7.79696 285.983 8.78557 -12939.5 GPRESSURE: 3052200 513.173 -310.083 149.001 -309.479 693.418 -149.269 201.643 112.458 -1012.93 PRESSAVG: 3052200 801.014 -51.2429 193.717 -51.2429 525.572 50.4543 189.62 54.8052 -1257.72 GPRESSAVG: 3052200 801.542 -43.6539 207.046 -60.6213 518.862 39.8191 173.556 60.567 -1265.3 ENERGY: 3052200 6378.4666 12193.5416 5047.3661 243.1108 -113487.8520 1315.9343 0.7264 0.0000 35187.9712 -53120.7351 308.2951 -88308.7063 -52931.1312 308.1161 -12083.8849 64.5544 456618.6791 22.9559 18.3674 LDB: ============= START OF LOAD BALANCING ============== 71051.5 LDB: ============== END OF LOAD BALANCING =============== 71051.5 SMD 3052300 -23.2346 -6.18903 -25.0154 0 0 -9.00528 PRESSURE: 3052300 -11380.5 66.6454 -228.816 66.6454 -11450 90.3233 -232.79 97.3551 -13511.4 GPRESSURE: 3052300 531.528 130.69 -53.7324 183.991 630.553 119.7 -52.1582 69.1603 -1448.86 PRESSAVG: 3052300 612.822 -22.5862 82.8794 -22.5862 489.148 50.4566 78.381 52.64 -1232.65 GPRESSAVG: 3052300 619.72 -20.5284 79.2511 -17.0904 488.405 55.6131 85.5206 63.1271 -1229.75 ENERGY: 3052300 6403.9223 12361.6596 5066.4382 260.5006 -113545.2431 1265.4840 0.3560 0.0000 35170.3843 -53016.4981 308.1410 -88186.8824 -52832.8482 308.3053 -12113.9960 -95.5934 457056.9087 -43.5586 -40.5431 LDB: ============= START OF LOAD BALANCING ============== 71053.8 LDB: TIME 71053.8 LOAD: AVG 1.53764 MAX 1.59444 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25425 LDB: TIME 71053.8 LOAD: AVG 1.53764 MAX 1.59444 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25425 LDB: ============== END OF LOAD BALANCING =============== 71053.8 SMD 3052400 -23.2397 -6.24008 -24.8904 0 0 -17.759 PRESSURE: 3052400 -11003.9 114.426 16.5974 114.426 -11151.5 -3.87883 14.387 7.81981 -13267.3 GPRESSURE: 3052400 1009.72 171.325 -37.2278 306.768 860.228 161.216 45.413 144.068 -1039.62 PRESSAVG: 3052400 719.183 -7.84494 73.8734 -7.84494 544.628 103.326 69.2607 115.671 -1311.25 GPRESSAVG: 3052400 722.763 -12.5942 79.33 -6.34371 548.899 110.521 74.8847 103.337 -1312.25 ENERGY: 3052400 6374.7759 12181.1960 4958.2026 252.3315 -113484.8684 1502.3680 0.6845 0.0000 35216.6986 -52998.6114 308.5468 -88215.3100 -52817.1384 308.7170 -11807.5529 276.7740 455609.8495 -15.8136 -13.5292 SMD 3052500 -22.8985 -6.16169 -24.5904 0 0 -38.67 PRESSURE: 3052500 -11424.7 -143.355 19.7129 -143.355 -11575.9 119.708 22.3451 117.232 -12931.3 GPRESSURE: 3052500 888.38 -1.81618 -55.7651 -150.737 722.369 289.609 -17.9981 321.798 -861.096 PRESSAVG: 3052500 797.613 24.9173 -1.73424 24.9173 551.75 38.096 0.594565 43.9642 -1330.96 GPRESSAVG: 3052500 793.328 18.9584 -9.09367 10.4322 561.688 36.4869 -8.31674 57.8224 -1321.06 ENERGY: 3052500 6392.6531 12296.4035 5021.0057 256.3293 -113468.2425 1304.8383 0.5408 0.0000 35278.0549 -52918.4169 309.0844 -88196.4718 -52738.2659 309.6578 -11977.2884 249.8843 455513.5080 6.1348 11.3201 SMD 3052600 -22.6 -5.77905 -24.3161 0 0 -57.8029 PRESSURE: 3052600 -11901.8 48.4377 388.606 48.4377 -12442 137.68 396.651 144.616 -13995 GPRESSURE: 3052600 385.931 34.2499 461.92 -9.48648 -67.7076 74.0361 241.633 262.076 -1885.72 PRESSAVG: 3052600 806.942 -7.33335 111.273 -7.33335 475.054 65.5729 116.572 65.6878 -1344.31 GPRESSAVG: 3052600 806.508 -4.29059 104.716 -4.91231 464.527 70.3328 112.934 60.2685 -1349.43 ENERGY: 3052600 6450.8302 12371.6574 4966.7207 250.2046 -113360.5191 1064.3235 0.7304 0.0000 35299.6496 -52956.4028 309.2736 -88256.0524 -52769.9258 309.1114 -12779.5935 -522.4991 456562.5083 -20.7718 -26.1303 SMD 3052700 -22.2509 -5.98517 -23.814 0 0 -92.7554 PRESSURE: 3052700 -11695.1 -100.592 -64.1296 -100.592 -11984.6 59.8489 -66.872 72.0433 -13336.9 GPRESSURE: 3052700 997.497 -238.072 -53.246 -136.065 630.318 -57.5242 53.9452 96.2312 -1090.37 PRESSAVG: 3052700 852.826 -109.552 127.089 -109.552 446.808 97.6504 131.672 106.98 -1243.79 GPRESSAVG: 3052700 858.085 -111.949 142.834 -103.376 449.904 85.9531 129.608 104.668 -1243.35 ENERGY: 3052700 6339.5225 12344.1676 5018.7462 254.6202 -113743.4134 1582.9650 0.5930 0.0000 35059.2376 -53143.5611 307.1672 -88202.7987 -52959.1783 309.6060 -12338.8588 179.1496 454611.3165 18.6153 21.5450 SMD 3052800 -22.6146 -5.88744 -24.3909 0 0 -52.7432 PRESSURE: 3052800 -11905.1 -275.822 276.08 -275.822 -12733.9 -261.38 273.849 -258.154 -13582.9 GPRESSURE: 3052800 508.463 -172.162 224.53 -220.502 -160.46 -204.706 214.113 -102.048 -1360.5 PRESSAVG: 3052800 851.968 -64.4749 73.3401 -64.4749 485.806 -80.3473 67.2929 -70.8331 -1270.72 GPRESSAVG: 3052800 841.366 -56.6536 63.3958 -71.6482 485.214 -68.3532 76.1851 -69.3746 -1273.66 ENERGY: 3052800 6433.7619 12242.8562 5011.0002 249.5253 -113474.1995 1183.9266 0.4119 0.0000 35254.3459 -53098.3715 308.8767 -88352.7175 -52907.6142 308.7325 -12740.6459 -337.4990 455508.6565 22.3502 17.6400 SMD 3052900 -22.1626 -6.02029 -24.2753 0 0 -60.8401 PRESSURE: 3052900 -11613.5 -194.644 -180.775 -194.644 -11398 88.7784 -177.972 90.3141 -12843.4 GPRESSURE: 3052900 772.318 -26.4022 -150.951 -124.259 689.805 53.6148 -155.62 94.2044 -713.355 PRESSAVG: 3052900 773.839 -13.9699 -54.2105 -13.9699 509.646 68.395 -52.8801 69.4399 -1290.17 GPRESSAVG: 3052900 777.886 -26.5417 -53.2113 -3.03738 502.339 72.0279 -51.7286 69.8333 -1289.54 ENERGY: 3052900 6327.9034 12302.6885 5048.2777 256.1895 -113703.8507 1382.6475 0.8497 0.0000 35261.7467 -53123.5476 308.9415 -88385.2943 -52941.8017 309.6807 -11951.6121 249.5895 454997.3035 -2.2289 -3.1048 SMD 3053000 -21.9266 -5.88832 -23.9933 0 0 -80.5035 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3053000 -11372.5 -196.348 -428.872 -196.348 -11374.1 -4.14758 -421.743 -3.27013 -13564.7 GPRESSURE: 3053000 924.807 -343.09 -331.771 -122.47 500.401 127.518 -146.313 -148.106 -1458.61 PRESSAVG: 3053000 751.484 -110.887 -40.7765 -110.887 623.919 -22.3961 -36.5311 -18.9314 -1348.14 GPRESSAVG: 3053000 750.183 -98.6584 -34.2761 -126.902 623.056 -23.5903 -40.752 -19.6244 -1344.34 TIMING: 3053000 CPU: 71025.8, 0.0233216/step Wall: 71025.8, 0.0233216/step, 19.0913 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3053000 6389.2998 12224.6873 5030.6559 237.4429 -113505.3411 1404.7426 0.6188 0.0000 35084.6900 -53133.2037 307.3902 -88217.8937 -52949.8064 308.9537 -12103.7635 -11.1329 455656.6279 9.0872 9.6318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3053000 WRITING COORDINATES TO DCD FILE AT STEP 3053000 WRITING COORDINATES TO RESTART FILE AT STEP 3053000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3053000 FINISHED WRITING RESTART VELOCITIES SMD 3053100 -22.1778 -6.19152 -24.3262 0 0 -57.4424 PRESSURE: 3053100 -11478.8 -577.29 -326.727 -577.29 -11001.7 -52.049 -326.923 -61.4251 -13095.4 GPRESSURE: 3053100 861.336 -441.757 -91.2465 -353.316 917.279 75.108 -173.68 -20.1386 -1034.79 PRESSAVG: 3053100 716.287 -113.96 -150.681 -113.96 559.111 -109.892 -150.751 -112.649 -1216.39 GPRESSAVG: 3053100 714.155 -123.917 -152.369 -87.8626 567.23 -110.876 -141.791 -118.468 -1218.95 ENERGY: 3053100 6384.1082 12182.1011 5023.8973 238.2201 -113730.3841 1321.9372 0.9631 0.0000 35370.3325 -53208.8246 309.8929 -88579.1571 -53022.9347 308.7685 -11858.6559 247.9431 455229.8570 19.6710 20.8110 SMD 3053200 -22.4257 -6.10391 -24.0961 0 0 -73.5 PRESSURE: 3053200 -11521 -481.411 -336.975 -481.411 -11312.5 -36.8349 -333.38 -48.7222 -12793.6 GPRESSURE: 3053200 1015.57 -265.001 -198.871 -197.302 588.111 65.2724 -198.474 -142.451 -847.149 PRESSAVG: 3053200 694.606 -145.854 -123.203 -145.854 516.197 -118.059 -118.465 -130.135 -1333.11 GPRESSAVG: 3053200 699.898 -131.716 -119.148 -164.049 513.632 -129.596 -118.585 -130.244 -1330.02 ENERGY: 3053200 6352.9564 12345.4056 5059.4380 236.4183 -113669.1901 1430.3514 0.6408 0.0000 35042.8304 -53201.1492 307.0235 -88243.9796 -53017.4821 308.7971 -11875.7340 252.1790 455750.3220 -40.7674 -38.8301 SMD 3053300 -22.5986 -5.64088 -23.8579 0 0 -90.1221 PRESSURE: 3053300 -11894.6 -568.231 -217.974 -568.231 -12057.8 -284.405 -205.186 -298.675 -13629 GPRESSURE: 3053300 676.939 -244.859 28.7851 -398.454 266.945 -146.068 -17.684 -161.684 -1467.54 PRESSAVG: 3053300 620.72 -201.314 -111.837 -201.314 580.449 -84.0465 -100.422 -98.8453 -1237.01 GPRESSAVG: 3053300 627.298 -210.934 -112.941 -184.529 582.102 -75.1134 -107.216 -90.0249 -1235.86 ENERGY: 3053300 6371.6719 12168.4370 5055.9559 251.3074 -113559.4392 1181.6753 1.2458 0.0000 35253.2772 -53275.8687 308.8673 -88529.1459 -53093.9831 308.4189 -12527.1368 -174.5526 455210.5195 -11.9464 -8.8202 SMD 3053400 -23.0083 -5.90624 -23.5437 0 0 -112.02 PRESSURE: 3053400 -11488.7 -556.034 -271.087 -556.034 -11837 -18.888 -257.474 -24.9324 -13274.2 GPRESSURE: 3053400 1055.02 -285.868 -66.749 -292.364 494.069 -53.0346 -81.2 -15.6163 -1113.8 PRESSAVG: 3053400 709.914 -216.22 -106.999 -216.22 372.854 -86.9932 -95.5317 -95.1019 -1124.23 GPRESSAVG: 3053400 698.597 -215.879 -117.016 -222 376.068 -78.1471 -91.13 -101.019 -1125.85 ENERGY: 3053400 6350.5491 12339.2185 5069.4022 241.8583 -113590.2478 1180.5917 0.9331 0.0000 35238.9795 -53168.7153 308.7420 -88407.6948 -52981.2300 309.1831 -12199.9723 145.0986 455520.6404 -13.8194 -17.0629 SMD 3053500 -23.4422 -5.7775 -24.0076 0 0 -79.8563 PRESSURE: 3053500 -11843 -372.272 -115.794 -372.272 -12083.8 -518.996 -120.562 -533.435 -13687.6 GPRESSURE: 3053500 506.801 -48.2802 114.684 -135.882 475.571 -398.172 3.28112 -243.761 -1381.12 PRESSAVG: 3053500 712.718 -174.523 -87.6643 -174.523 569.51 -178.154 -78.1835 -191.222 -1168.85 GPRESSAVG: 3053500 710.297 -173.36 -79.7033 -173.983 565.941 -190.084 -75.2349 -187.497 -1170.01 ENERGY: 3053500 6561.0355 12252.7465 5061.8798 254.4325 -113537.4934 1299.0909 1.6451 0.0000 34942.4642 -53164.1989 306.1441 -88106.6631 -52984.5891 308.4958 -12538.1317 -132.9161 454590.7987 37.7932 35.4107 SMD 3053600 -23.5864 -5.88883 -24.2614 0 0 -62.2952 PRESSURE: 3053600 -11726.4 -321.46 -179.69 -321.46 -11136.7 -232.486 -184.436 -235.886 -12880 GPRESSURE: 3053600 520.879 -142.382 -58.9623 -225.03 884.912 -107.777 -33.41 36.2397 -789.071 PRESSAVG: 3053600 769.998 -146.938 -50.3295 -146.938 609.196 -146.359 -55.81 -154.429 -1449.87 GPRESSAVG: 3053600 768.788 -149.687 -52.0089 -148.168 606.243 -150.229 -61.2167 -149.594 -1447.44 ENERGY: 3053600 6371.1140 12158.4054 5053.5200 245.0815 -113425.5346 1304.0978 0.8274 0.0000 35077.9500 -53214.5386 307.3312 -88292.4885 -53023.3187 307.5951 -11914.3814 205.5732 455223.8952 -23.5582 -24.1368 SMD 3053700 -23.5762 -5.84559 -24.1039 0 0 -73.3047 PRESSURE: 3053700 -11004.4 -20.57 -683.936 -20.57 -11036 -300.763 -688.312 -302.988 -13220.6 GPRESSURE: 3053700 887.515 107.912 -285.998 -9.36094 856.38 -109.776 -290.946 57.3075 -993.279 PRESSAVG: 3053700 684.243 -210.8 -85.0885 -210.8 685.007 -109.964 -85.4657 -115.724 -1308.94 GPRESSAVG: 3053700 693.615 -220.868 -88.4812 -206.83 679.406 -114.86 -81.855 -113.735 -1313.75 ENERGY: 3053700 6304.9406 12085.1856 5069.3302 248.0441 -113513.7454 1273.7267 0.2988 0.0000 35336.2180 -53196.0014 309.5940 -88532.2193 -53001.7985 308.5123 -11753.6618 250.2055 455640.9081 20.1044 19.7572 SMD 3053800 -23.6107 -6.08794 -23.6239 0 0 -106.723 PRESSURE: 3053800 -11257.2 -226.689 -245.139 -226.689 -11190.1 -333.805 -253.339 -325.71 -13749.1 GPRESSURE: 3053800 672.31 -97.3272 -11.8917 69.5458 793.476 -30.6858 78.6984 -174.706 -1470.14 PRESSAVG: 3053800 725.434 -122.922 -61.3927 -122.922 562.358 -165.093 -65.9686 -161.362 -1332.76 GPRESSAVG: 3053800 723.634 -108.424 -55.4316 -133.737 567.684 -155.597 -64.3297 -176.489 -1327.67 ENERGY: 3053800 6331.2419 12220.4081 5036.9447 264.7532 -113469.0680 1398.1797 0.8452 0.0000 35108.4273 -53108.2679 307.5982 -88216.6952 -52924.1328 308.6394 -12065.4934 -1.4522 456852.8390 -14.9876 -12.1164 SMD 3053900 -23.4125 -5.65708 -23.4119 0 0 -121.525 PRESSURE: 3053900 -11633.9 -255.467 -306.557 -255.467 -12059.2 -408.262 -321.42 -393.931 -13796.9 GPRESSURE: 3053900 494.495 -323.429 -260.45 -330.945 378.136 -126.667 -173.339 -250.426 -1671.78 PRESSAVG: 3053900 760.71 -44.2993 -196.811 -44.2993 612.3 -199.442 -207.364 -184.04 -1333.74 GPRESSAVG: 3053900 765.879 -46.475 -204.944 -40.2393 618.776 -194.382 -203.746 -174.799 -1329.72 ENERGY: 3053900 6383.0097 12383.3445 4997.6627 257.0900 -113525.6998 1219.0215 1.6402 0.0000 35173.5407 -53110.3905 308.1687 -88283.9312 -52927.7791 309.1093 -12496.6852 -266.3843 456121.8201 13.0911 18.3113 SMD 3054000 -23.1813 -5.79626 -23.3043 0 0 -129.074 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3054000 -11188.2 -181.184 -59.0273 -181.184 -11085.2 37.1298 -63.3929 36.3318 -13123.4 GPRESSURE: 3054000 1432.84 -246.354 48.1833 -319.805 1106.39 154.465 36.8759 61.9275 -949.287 PRESSAVG: 3054000 818.798 -120.844 -90.6376 -120.844 534.445 -115.47 -100.915 -110.42 -1333.42 GPRESSAVG: 3054000 807.856 -118.758 -93.4067 -123.359 535.901 -109.153 -110.48 -117.483 -1338.79 TIMING: 3054000 CPU: 71049, 0.0232591/step Wall: 71049, 0.0232591/step, 19.0337 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3054000 6421.8592 12241.7871 4959.6942 247.7789 -113672.7521 1509.4233 0.8404 0.0000 35132.2243 -53159.1447 307.8067 -88291.3691 -52977.7803 308.9433 -11798.8974 529.9821 455569.6643 6.6089 1.6575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3054000 WRITING COORDINATES TO DCD FILE AT STEP 3054000 WRITING COORDINATES TO RESTART FILE AT STEP 3054000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3054000 FINISHED WRITING RESTART VELOCITIES SMD 3054100 -22.8051 -5.91256 -23.5559 0 0 -111.66 PRESSURE: 3054100 -11813 24.3028 -108.04 24.3028 -11861.5 -255.891 -104.086 -264.612 -13562.8 GPRESSURE: 3054100 650.293 -57.2391 -82.7704 -224.049 93.7248 -129.788 -76.5892 14.3163 -1462.37 PRESSAVG: 3054100 748.248 -143.631 -156.066 -143.631 527.81 -27.1608 -158.558 -31.1301 -1303.65 GPRESSAVG: 3054100 754.743 -146.579 -149.392 -146.717 517.527 -40.5843 -149.26 -27.1794 -1303.62 ENERGY: 3054100 6397.3845 12244.8318 4967.4938 241.5078 -113422.0635 1088.3247 0.5489 0.0000 35256.1482 -53225.8237 308.8924 -88481.9719 -53038.4933 309.1090 -12412.4478 -239.4502 456294.7730 -9.1969 -10.4499 SMD 3054200 -22.7619 -5.73691 -23.6823 0 0 -102.948 PRESSURE: 3054200 -11542.5 -139.368 -133.974 -139.368 -11820.7 -410.475 -129.099 -419.545 -13687 GPRESSURE: 3054200 643.23 -118.834 -78.5649 43.3882 259.885 -178.474 -164.866 -166.885 -1785.83 PRESSAVG: 3054200 842.394 -50.3561 -78.2999 -50.3561 477.533 -16.2422 -76.4572 -25.9291 -1253.08 GPRESSAVG: 3054200 841.87 -47.1181 -70.7801 -53.8029 478.414 -6.50659 -92.354 -31.9608 -1245.7 ENERGY: 3054200 6503.3720 12205.5826 4973.4491 222.9378 -113505.0283 1068.1346 0.4234 0.0000 35352.8667 -53178.2622 309.7398 -88531.1289 -52984.6510 308.8766 -12350.0719 -294.2392 455631.5911 22.2807 24.8617 SMD 3054300 -22.4283 -5.37241 -23.8918 0 0 -88.4616 PRESSURE: 3054300 -10984.4 -185.71 -145.488 -185.71 -11557.5 -293.122 -147.63 -304.854 -13617.5 GPRESSURE: 3054300 1243.84 -137.829 -209.431 -63.0068 656.877 -186.087 -12.4689 -53.7776 -1265.73 PRESSAVG: 3054300 884.908 48.7817 -141.914 48.7817 530.288 16.8958 -137.558 4.16799 -1431.23 GPRESSAVG: 3054300 883.085 48.3689 -157.929 57.0472 528.52 13.6739 -121.04 10.465 -1435.02 ENERGY: 3054300 6459.6565 12226.3525 5004.3326 249.8191 -113649.6039 1294.4351 1.0288 0.0000 35162.8769 -53251.1024 308.0753 -88413.9793 -53063.6254 308.9069 -12053.1123 211.6625 455056.2222 -5.3461 -7.8051 SMD 3054400 -22.1199 -4.88427 -23.8199 0 0 -93.526 PRESSURE: 3054400 -11762.4 -37.4238 -55.0987 -37.4238 -11809.1 -497.818 -61.5665 -497.741 -13649.3 GPRESSURE: 3054400 578.165 -65.1358 -26.7418 -52.0687 362.821 -409.569 -102.541 -261.866 -1463.6 PRESSAVG: 3054400 891.133 7.22404 19.1671 7.22404 402.962 -45.7634 10.7935 -49.5588 -1393.63 GPRESSAVG: 3054400 892.383 -4.92702 23.0738 4.85911 414.467 -60.5139 2.28781 -39.6535 -1403.03 ENERGY: 3054400 6387.5551 12268.5663 4976.1807 252.0247 -113468.8229 1110.9308 0.4225 0.0000 35270.9070 -53202.2357 309.0218 -88473.1428 -53011.3670 308.9681 -12406.9253 -174.2031 455372.8842 -33.1798 -32.0602 SMD 3054500 -21.7003 -4.65683 -24.027 0 0 -79.2047 PRESSURE: 3054500 -11387.6 -204.058 22.7836 -204.058 -11321.2 -229.314 25.0267 -236.072 -14385.2 GPRESSURE: 3054500 823.637 -23.3239 -10.2146 -232.74 770.01 -123.461 -104.734 -326.186 -1961.19 PRESSAVG: 3054500 951.202 -22.9841 -128.082 -22.9841 584.683 -56.9266 -132.387 -57.3883 -1340.39 GPRESSAVG: 3054500 951.345 -13.2012 -122.499 -24.3981 579.9 -46.5735 -126.571 -68.8039 -1329.72 ENERGY: 3054500 6400.8370 12293.0469 5009.7955 246.6407 -113353.3157 1079.7117 0.4415 0.0000 35073.8936 -53248.9488 307.2956 -88322.8424 -53061.4875 308.3975 -12364.6627 -122.5144 456516.5100 65.1641 67.1733 SMD 3054600 -21.5952 -5.1107 -24.1077 0 0 -73.6704 PRESSURE: 3054600 -11848.9 -103.575 -235.193 -103.575 -12358.5 -2.2862 -228.697 -15.0919 -13977.9 GPRESSURE: 3054600 720.778 49.3229 -181.771 -65.9962 232.883 177.658 -182.53 216.871 -1547.48 PRESSAVG: 3054600 774.48 86.2523 -83.5581 86.2523 573.99 -11.9051 -79.047 -22.1936 -1403.45 GPRESSAVG: 3054600 775.269 91.1393 -80.3572 87.3917 581.621 -8.72283 -78.2896 -28.0497 -1409.72 ENERGY: 3054600 6442.8646 12248.1201 5015.0565 224.6045 -113643.0730 1345.7486 0.8026 0.0000 35131.9537 -53233.9226 307.8043 -88365.8763 -53054.0629 308.1586 -12728.4260 -197.9395 456639.2716 -18.3255 -17.6087 SMD 3054700 -21.6767 -5.42078 -23.8215 0 0 -93.6212 PRESSURE: 3054700 -11952.2 -238.217 -24.7876 -238.217 -12107.8 214.637 -9.6775 200.408 -14172.5 GPRESSURE: 3054700 355.031 -106.394 114.851 -167.71 78.9476 253.603 -5.33839 341.535 -1711.07 PRESSAVG: 3054700 772.223 -7.6974 51.5361 -7.6974 558.182 97.0121 59.8178 84.7335 -1370 GPRESSAVG: 3054700 761.878 -11.2809 49.4924 -3.03046 554.595 87.6905 58.7907 88.6333 -1370.71 ENERGY: 3054700 6428.2916 12284.7461 5053.5101 246.3524 -113419.5001 1105.0955 1.7846 0.0000 35114.7837 -53184.9360 307.6539 -88299.7197 -53003.2651 308.9714 -12744.1367 -425.6961 456520.7868 -13.1994 -18.0804 SMD 3054800 -21.7873 -5.38268 -24.1691 0 0 -69.5398 PRESSURE: 3054800 -11318 -129.18 92.3949 -129.18 -11528.8 14.2372 115.809 -0.0597863 -13323.5 GPRESSURE: 3054800 960.405 -126.533 291.591 -0.470154 685.841 99.156 129.805 -31.7503 -1212.02 PRESSAVG: 3054800 686.72 56.3388 -21.5216 56.3388 649.699 138.508 -2.21204 122.257 -1262.88 GPRESSAVG: 3054800 696.966 58.9885 -16.7568 52.8995 644.118 126.76 -3.20571 129.315 -1270.16 ENERGY: 3054800 6352.6711 12242.8757 4988.7241 252.0634 -113509.6978 1145.3249 1.9468 0.0000 35309.9121 -53216.1795 309.3635 -88526.0916 -53031.3058 308.4516 -12056.8039 144.7410 455810.2774 24.5117 23.6409 SMD 3054900 -22.0512 -5.41202 -24.1957 0 0 -67.7649 PRESSURE: 3054900 -11395.5 44.0566 -86.6026 44.0566 -11922.7 -22.2645 -69.3745 -39.4679 -13516.5 GPRESSURE: 3054900 621.144 65.9637 23.325 21.0165 384.766 19.7155 -253.391 -0.57763 -1125.36 PRESSAVG: 3054900 739.294 119.048 -11.6536 119.048 516.317 -27.7579 6.35546 -43.2556 -1290.96 GPRESSAVG: 3054900 736.57 116.135 -9.47607 117.502 515.174 -5.23935 -5.32058 -49.6412 -1283.71 ENERGY: 3054900 6333.5826 12256.1797 5046.4957 245.1068 -113405.4724 1022.6881 1.4306 0.0000 35208.0836 -53291.9052 308.4713 -88499.9888 -53095.6283 308.5532 -12278.2555 -39.8184 456216.2827 -11.7823 -10.6540 SMD 3055000 -21.991 -5.29502 -24.2006 0 0 -67.4923 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3055000 -10916.5 -216.553 -171.86 -216.553 -11769.9 517.781 -168.742 511.951 -13197.2 GPRESSURE: 3055000 969.612 -90.0023 -97.9325 -42.2004 463.195 306.816 -55.1257 348.618 -812.631 PRESSAVG: 3055000 772.638 -69.9536 -19.2825 -69.9536 483.319 146.034 -9.59619 136.455 -1282.8 GPRESSAVG: 3055000 771.278 -73.7872 -16.3428 -72.6981 484.422 141.638 -9.06302 150.218 -1279.96 TIMING: 3055000 CPU: 71072.4, 0.0233298/step Wall: 71072.4, 0.0233298/step, 19.085 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3055000 6372.9081 12208.2042 5047.8815 248.1604 -113614.4269 1264.5998 0.3984 0.0000 35208.6507 -53263.6238 308.4763 -88472.2745 -53073.7873 308.7647 -11961.2288 206.7252 455475.5169 -8.9463 -8.0871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3055000 WRITING COORDINATES TO DCD FILE AT STEP 3055000 WRITING COORDINATES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART VELOCITIES SMD 3055100 -22.1551 -5.49128 -24.0794 0 0 -75.9857 PRESSURE: 3055100 -11338 -73.5482 -196.833 -73.5482 -11818.6 380.845 -199.309 376.499 -13707.4 GPRESSURE: 3055100 809.182 -7.89452 -75.3757 69.1228 47.7984 162.014 -134.351 209.262 -1261.17 PRESSAVG: 3055100 869.646 -132.871 49.143 -132.871 513.804 134.635 52.1215 131.079 -1363.44 GPRESSAVG: 3055100 863.942 -127.964 44.1267 -126.125 512.809 131.622 48.8191 118.051 -1369.2 ENERGY: 3055100 6472.8049 12377.1713 5008.8086 245.7524 -113621.6611 1140.4049 0.5742 0.0000 35073.7557 -53302.3890 307.2944 -88376.1447 -53119.3281 308.1521 -12288.0043 -134.7304 455763.2371 6.6706 2.5176 SMD 3055200 -22.649 -6.01249 -24.0759 0 0 -76.2964 PRESSURE: 3055200 -11209 -45.1266 168.871 -45.1266 -11849.4 206.534 171.823 205.627 -13936.6 GPRESSURE: 3055200 931.839 -98.333 132.771 -253.296 484.032 182.149 235.901 -1.28587 -1506.65 PRESSAVG: 3055200 830.344 -86.9681 -28.3286 -86.9681 567.352 210.022 -28.4516 210.242 -1470.28 GPRESSAVG: 3055200 844.031 -88.7752 -33.651 -82.6505 565.43 204.677 -19.5706 212.556 -1466.23 ENERGY: 3055200 6367.0672 12299.4891 5029.8414 230.6780 -113769.7333 1253.8456 0.6262 0.0000 35284.4787 -53303.7072 309.1407 -88588.1859 -53111.2691 308.6524 -12331.6462 -30.2612 455501.5823 -24.1931 -18.9229 SMD 3055300 -22.3313 -5.58999 -24.1801 0 0 -69.126 PRESSURE: 3055300 -11617.8 155.953 274.163 155.953 -11916.9 183.082 275.36 183.07 -13269.6 GPRESSURE: 3055300 827.908 -133.445 164.714 -157.192 381.974 195.407 249.498 307.011 -1090.39 PRESSAVG: 3055300 796.674 22.9353 117.055 22.9353 571.208 117.584 113.885 116.992 -1338.13 GPRESSAVG: 3055300 791.616 21.6984 122.962 18.5844 576.32 131.745 106.387 115.985 -1337 ENERGY: 3055300 6413.7570 12231.6347 4975.5925 244.9947 -113485.0233 1093.5765 1.0393 0.0000 35210.5450 -53313.8835 308.4929 -88524.4285 -53128.8104 308.8220 -12268.0924 39.8310 455512.6695 9.9162 10.3115 SMD 3055400 -22.1245 -5.20018 -24.014 0 0 -80.7321 PRESSURE: 3055400 -11630.6 -91.781 -173.435 -91.781 -11630.6 347.183 -164.136 352.727 -13937.2 GPRESSURE: 3055400 712.72 -262.75 -13.4377 -261.146 573.756 251.46 -196.272 352.883 -1704.11 PRESSAVG: 3055400 783.711 -60.4128 -7.94154 -60.4128 496.143 70.314 -3.11983 73.7125 -1256.06 GPRESSAVG: 3055400 773.599 -58.63 -19.7868 -67.3286 498.684 60.3811 4.45555 61.1986 -1256.3 ENERGY: 3055400 6524.6345 12258.3446 5014.5497 238.5568 -113598.1265 1128.6491 1.5744 0.0000 35114.0050 -53317.8125 307.6471 -88431.8175 -53140.7366 308.4626 -12399.4791 -139.2100 455611.7104 7.9321 5.3272 SMD 3055500 -22.2462 -5.55388 -24.0326 0 0 -79.5131 PRESSURE: 3055500 -11357.3 411.203 -304.03 411.203 -11304.6 120.237 -286.993 117.618 -13785.1 GPRESSURE: 3055500 727.454 137.594 -136.146 253.949 568.054 130.629 -188.61 209.142 -1783.65 PRESSAVG: 3055500 836.44 -29.8924 78.6532 -29.8924 649.632 115.765 95.6724 119.83 -1413.72 GPRESSAVG: 3055500 847.071 -31.3152 90.5037 -25.6221 640.157 111.53 82.1375 131.596 -1412.74 ENERGY: 3055500 6441.7422 12369.5340 4978.4855 249.2959 -113233.6404 852.9090 1.4363 0.0000 35066.9223 -53273.3151 307.2346 -88340.2375 -53088.7265 309.1639 -12149.0098 -162.7144 454646.5448 24.1171 24.8303 SMD 3055600 -22.8396 -6.11286 -24.7711 0 0 -28.272 PRESSURE: 3055600 -11677.2 202.653 62.8259 202.653 -11906.3 -163.343 86.9121 -154.512 -13321.5 GPRESSURE: 3055600 400.858 -109.841 -28.1534 83.6305 203.703 -61.4584 23.7893 -69.7712 -1542.56 PRESSAVG: 3055600 833.272 -82.2529 19.7346 -82.2529 531.109 56.9174 39.2875 58.4117 -1407.16 GPRESSAVG: 3055600 832.241 -77.0188 10.9188 -78.0501 535.787 65.4709 57.2916 66.8741 -1400.94 ENERGY: 3055600 6390.9778 12286.5168 5048.9651 243.2195 -113308.0030 900.0959 1.4442 0.0000 35210.8629 -53225.9208 308.4957 -88436.7837 -53042.5915 309.0248 -12301.6514 -312.6674 454585.0716 -14.2598 -10.9711 SMD 3055700 -22.9039 -6.31683 -25.2227 0 -0 3.03309 PRESSURE: 3055700 -11356 -124.649 -210.178 -124.649 -11327.6 144.562 -187.592 150.665 -13491.4 GPRESSURE: 3055700 685.714 -169.226 -165.624 -274.469 801.856 221.456 60.8526 64.6381 -1362.52 PRESSAVG: 3055700 791.475 -108.656 -11.5391 -108.656 577.543 138.947 9.4389 146.285 -1379.52 GPRESSAVG: 3055700 789.569 -99.0519 0.127775 -117.868 578.427 139.056 5.75053 146.138 -1380.83 ENERGY: 3055700 6395.5792 12274.2186 5014.3729 227.1949 -113513.2094 1188.3652 0.9340 0.0000 35099.7923 -53312.7523 307.5226 -88412.5445 -53122.3755 309.1216 -12058.3516 41.6835 453921.5187 -3.5013 -4.2779 SMD 3055800 -22.6241 -6.285 -25.1685 0 0 -0.79802 PRESSURE: 3055800 -11350.6 117.744 -378.782 117.744 -11085.8 -35.0225 -366.531 -24.9483 -13539 GPRESSURE: 3055800 882.07 55.3412 -261.112 237.498 795.64 19.4482 92.3883 128.374 -1068.96 PRESSAVG: 3055800 695.001 -16.0532 -150.472 -16.0532 698.891 212.472 -134.392 220.512 -1490.68 GPRESSAVG: 3055800 694.513 -33.3111 -151.184 -9.36728 701.469 204.363 -131.89 213.62 -1491.58 ENERGY: 3055800 6460.7667 12274.1055 5004.9206 247.8293 -113482.8367 1198.3202 1.2667 0.0000 34906.5452 -53389.0826 305.8294 -88295.6278 -53201.8796 307.9946 -11991.8148 202.9174 454436.5094 -32.2611 -31.8649 SMD 3055900 -22.451 -5.95656 -24.6968 0 0 -33.6435 PRESSURE: 3055900 -11811.9 -430.812 -107.816 -430.812 -11601.6 448.721 -93.8724 455.624 -14286.2 GPRESSURE: 3055900 479.297 -365.896 -143.308 -205.589 312.162 366.11 -148.453 421.755 -1570.86 PRESSAVG: 3055900 775.516 -176.437 -69.1628 -176.437 572.021 140.869 -59.7031 152.082 -1365.82 GPRESSAVG: 3055900 775.889 -167.394 -78.9119 -171.068 577.824 143.049 -59.1095 149.123 -1368.18 ENERGY: 3055900 6485.4544 12146.7407 5036.5716 251.1321 -113467.7172 993.0596 2.0339 0.0000 35203.1487 -53349.5763 308.4281 -88552.7250 -53170.1178 308.2230 -12566.6033 -259.7995 454831.5943 -6.0941 -4.8236 SMD 3056000 -22.2547 -5.46597 -24.3195 0 0 -59.9251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3056000 -11998.1 -388.296 -89.142 -388.296 -11610.2 -69.5216 -78.8242 -64.8951 -13803.3 GPRESSURE: 3056000 169.151 -140.549 92.8833 -401.825 539.689 169.175 42.7821 -51.4458 -1282.69 PRESSAVG: 3056000 705.4 -116.472 -112.382 -116.472 631.817 80.4365 -99.185 84.3526 -1310.78 GPRESSAVG: 3056000 706.556 -118.922 -101.33 -126.346 632.235 82.4146 -89.4446 85.4545 -1311.77 TIMING: 3056000 CPU: 71095.7, 0.0233616/step Wall: 71095.7, 0.0233616/step, 19.1046 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3056000 6434.5609 12157.2042 4967.5888 239.1859 -113474.2944 1077.3260 3.2983 0.0000 35177.3992 -53417.7311 308.2025 -88595.1303 -53225.8551 308.6418 -12470.5469 -191.2817 454821.4299 8.8111 9.0084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3056000 WRITING COORDINATES TO DCD FILE AT STEP 3056000 WRITING COORDINATES TO RESTART FILE AT STEP 3056000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3056000 FINISHED WRITING RESTART VELOCITIES SMD 3056100 -22.2337 -5.19148 -23.9995 0 0 -82.2308 PRESSURE: 3056100 -11004.9 -89.9439 50.7057 -89.9439 -11350.4 162.654 52.0214 162.009 -13195 GPRESSURE: 3056100 1193.06 121.147 22.6829 13.6599 983.858 130.878 51.2606 83.9127 -951.396 PRESSAVG: 3056100 656.329 -4.05079 -89.8946 -4.05079 715.569 100.346 -84.2175 99.4871 -1287.6 GPRESSAVG: 3056100 661.31 -13.5032 -86.7262 7.98152 713.479 101.198 -94.3489 95.9402 -1293.71 ENERGY: 3056100 6376.9874 12168.8310 5031.9703 262.8762 -113685.8465 1289.6263 2.3892 0.0000 35059.9834 -53493.1826 307.1738 -88553.1660 -53306.9563 307.5576 -11850.1139 408.5062 455151.6274 28.1011 27.0263 SMD 3056200 -22.5483 -5.49969 -24.0478 0 0 -78.944 PRESSURE: 3056200 -11779.2 -3.55241 -149.037 -3.55241 -11546.7 -299.989 -149.766 -302.86 -12983.8 GPRESSURE: 3056200 856.28 127.352 -63.2316 101.627 1027.45 -124.876 105.043 -106.866 -1068.32 PRESSAVG: 3056200 617.13 82.2414 24.7646 82.2414 665.802 235.589 22.0679 232.37 -1267.64 GPRESSAVG: 3056200 611.675 86.4803 17.6023 75.998 664.267 230.96 14.7479 232.131 -1265.73 ENERGY: 3056200 6391.1552 12103.3698 5009.4610 253.0160 -113995.5762 1592.8806 1.7785 0.0000 35201.8879 -53442.0273 308.4170 -88643.9152 -53257.8695 307.3930 -12103.2180 271.8048 454236.3795 5.0985 3.4042 LDB: ============= START OF LOAD BALANCING ============== 71144.8 LDB: ============== END OF LOAD BALANCING =============== 71144.8 SMD 3056300 -22.607 -5.52153 -24.16 0 0 -71.2158 PRESSURE: 3056300 -11283.4 -189.223 -0.238858 -189.223 -12071.5 -328.162 13.5601 -322.619 -13197.9 GPRESSURE: 3056300 955 -77.3189 20.4 -30.7513 485.912 -57.8141 206.91 -113.588 -1158.42 PRESSAVG: 3056300 646.843 16.7815 -55.7603 16.7815 652.538 27.9655 -47.0191 30.7421 -1218.51 GPRESSAVG: 3056300 654.083 12.361 -54.253 18.095 641.501 31.1089 -48.1548 30.4445 -1219.02 ENERGY: 3056300 6336.4203 12204.8559 4998.5856 239.4093 -113478.3893 1111.1885 1.8517 0.0000 35128.9040 -53457.1740 307.7776 -88586.0780 -53263.4599 308.1545 -12184.2475 94.1645 454545.3098 26.9556 25.5222 LDB: ============= START OF LOAD BALANCING ============== 71147.1 LDB: TIME 71147.1 LOAD: AVG 1.54611 MAX 1.59319 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26405 LDB: TIME 71147.1 LOAD: AVG 1.54611 MAX 1.59319 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26405 LDB: ============== END OF LOAD BALANCING =============== 71147.1 SMD 3056400 -21.9535 -5.19436 -24.0784 0 0 -76.952 PRESSURE: 3056400 -11215.9 -190.951 -82.7654 -190.951 -11711.2 -116.099 -66.6057 -109.864 -13239.3 GPRESSURE: 3056400 913.262 -29.2969 -3.12943 -5.66167 571.53 -77.8702 93.6617 -105.101 -1052.41 PRESSAVG: 3056400 628.347 -24.6539 -25.2188 -24.6539 587.899 -74.1973 -7.42381 -69.2567 -1209.14 GPRESSAVG: 3056400 615.655 -26.5218 -27.6695 -24.1201 590.491 -69.4779 2.82159 -69.6243 -1199.59 ENERGY: 3056400 6359.6486 12104.0532 4992.1866 248.9208 -113846.7168 1398.1358 0.8611 0.0000 35238.8160 -53504.0947 308.7406 -88742.9107 -53315.4320 307.4344 -12055.4934 144.1282 453725.5092 2.3676 2.1869 SMD 3056500 -22.004 -5.06273 -23.9527 0 0 -85.758 PRESSURE: 3056500 -11495.5 -50.3108 61.9337 -50.3108 -11338.8 -138.852 76.0599 -128.889 -13443.9 GPRESSURE: 3056500 875.271 -16.9848 -3.17861 -47.1043 733.099 -143.409 143.702 -67.5029 -960.792 PRESSAVG: 3056500 675.001 -44.6413 -66.926 -44.6413 623.703 -28.73 -52.2805 -23.3901 -1238.62 GPRESSAVG: 3056500 685.603 -32.7132 -63.603 -38.6168 623.59 -30.8564 -59.5074 -19.985 -1243.35 ENERGY: 3056500 6322.9728 12151.1675 5007.1149 233.2172 -113375.4820 1171.4683 1.0079 0.0000 35062.3560 -53426.1772 307.1946 -88488.5333 -53240.0660 307.5498 -12092.7293 215.8594 454634.1552 20.0277 21.9483 SMD 3056600 -22.3445 -5.42036 -23.6682 0 0 -105.594 PRESSURE: 3056600 -11633.2 136.841 34.2033 136.841 -11760.9 100.691 33.6196 96.6504 -13426.8 GPRESSURE: 3056600 671.593 209.544 -16.222 102.935 479.571 148.927 -115.031 83.8562 -1185.15 PRESSAVG: 3056600 591.742 18.7785 -14.2199 18.7785 653.324 46.5545 -8.07455 50.4389 -1327.73 GPRESSAVG: 3056600 601.62 17.4626 -20.846 5.1794 654.1 41.0642 -8.79567 50.1265 -1328.4 ENERGY: 3056600 6343.2287 12248.0956 5021.3452 248.8749 -113729.3123 1337.7695 0.6550 0.0000 35083.6023 -53445.7409 307.3807 -88529.3433 -53256.4993 307.7737 -12273.6304 -11.3277 453606.3155 -27.5535 -24.2275 SMD 3056700 -22.3878 -5.74504 -23.9159 0 0 -88.4566 PRESSURE: 3056700 -11677.3 -35.9331 172.032 -35.9331 -11294.7 196.418 179.21 188.1 -13657.7 GPRESSURE: 3056700 498.071 -24.2825 133.044 -27.8642 640.627 44.0735 233.677 229.746 -1478.31 PRESSAVG: 3056700 702.646 51.3897 63.39 51.3897 595.825 -2.56283 65.6808 -10.2208 -1238.56 GPRESSAVG: 3056700 698.638 52.9205 61.6074 53.634 597.812 2.36415 67.8581 -2.52236 -1243.68 ENERGY: 3056700 6433.8788 12264.7112 4963.2793 267.8371 -113300.4243 1046.8540 0.7864 0.0000 34928.9060 -53394.1715 306.0254 -88323.0775 -53216.0727 308.2184 -12209.8681 -113.2047 454975.7721 19.9693 17.5898 SMD 3056800 -22.3596 -5.72909 -24.2123 0 0 -67.9282 PRESSURE: 3056800 -11953.1 405.537 -15.316 405.537 -11801 -264.899 5.86566 -271.779 -13841.4 GPRESSURE: 3056800 500.654 94.5709 126.091 253.001 282.492 -125.027 330.513 -31.8381 -1566.55 PRESSAVG: 3056800 660.113 -32.9392 59.6201 -32.9392 711.994 41.4538 74.4298 31.7293 -1241.82 GPRESSAVG: 3056800 652.272 -38.2218 62.1376 -33.6601 717.233 43.8123 72.2639 31.8896 -1235.98 ENERGY: 3056800 6383.6053 12296.1217 4924.2074 254.1060 -113348.4615 1016.8086 1.6580 0.0000 35104.1255 -53367.8290 307.5605 -88471.9545 -53181.4763 308.0890 -12531.8492 -261.1354 455386.2119 43.4273 44.5094 SMD 3056900 -22.3734 -6.16689 -24.0646 0 0 -78.2633 PRESSURE: 3056900 -11103.3 -140.719 -110.015 -140.719 -11435 -74.0175 -84.9696 -70.8624 -12987.6 GPRESSURE: 3056900 1162.19 -6.99458 -55.2833 57.131 968.403 48.8721 -30.027 51.7151 -835.018 PRESSAVG: 3056900 674.503 11.9681 -19.2775 11.9681 656.917 54.0258 2.10688 50.0093 -1378.54 GPRESSAVG: 3056900 670.861 12.8629 -19.1528 21.303 652.003 52.3546 3.14069 41.2834 -1381.05 ENERGY: 3056900 6315.3818 12208.3186 4947.6119 245.5358 -113758.7360 1458.5929 0.9933 0.0000 35201.4864 -53380.8153 308.4135 -88582.3017 -53183.7889 307.3721 -11841.9767 431.8569 453872.5219 -15.7066 -19.3940 SMD 3057000 -22.2255 -5.92087 -24.3442 0 0 -58.903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3057000 -11711.6 -131.338 70.5391 -131.338 -11470.7 98.3517 82.4927 92.3265 -13873.5 GPRESSURE: 3057000 768.277 37.0195 -128.94 -8.3144 703.357 83.0654 -50.4277 182.615 -1395.56 PRESSAVG: 3057000 704.494 -34.8731 -54.2156 -34.8731 683.559 19.6556 -37.1384 21.1693 -1301.3 GPRESSAVG: 3057000 706.504 -41.443 -60.334 -38.0072 695.138 28.9938 -36.3564 14.8616 -1309.19 TIMING: 3057000 CPU: 71119, 0.0232192/step Wall: 71119, 0.0232192/step, 18.9817 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3057000 6356.7938 12230.6102 4984.9184 232.9464 -113667.8879 1352.6308 0.3865 0.0000 35156.5623 -53353.0396 308.0199 -88509.6018 -53169.8957 307.8499 -12351.9521 25.3591 455192.9227 28.9169 30.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3057000 WRITING COORDINATES TO DCD FILE AT STEP 3057000 WRITING COORDINATES TO RESTART FILE AT STEP 3057000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3057000 FINISHED WRITING RESTART VELOCITIES SMD 3057100 -22.5547 -5.93315 -24.0822 0 0 -77.1767 PRESSURE: 3057100 -11099.9 283.212 318.018 283.212 -11150.2 1.60193 330.977 -5.80559 -13989.9 GPRESSURE: 3057100 949.599 211.051 174.454 250.928 861.819 11.3959 308.546 140.164 -1638.76 PRESSAVG: 3057100 675.62 -5.54145 -39.3463 -5.54145 702.549 93.888 -29.1816 86.3215 -1440.45 GPRESSAVG: 3057100 676.415 -2.69904 -28.4444 0.843045 683.296 81.3143 -32.4191 97.4418 -1436.33 ENERGY: 3057100 6323.6328 12314.9993 4996.1983 238.0963 -113464.8128 1129.1553 0.3904 0.0000 35014.7193 -53447.6213 306.7772 -88462.3405 -53263.7168 308.3521 -12079.9911 57.5515 454782.0265 -20.7601 -25.5402 SMD 3057200 -22.6763 -5.71651 -23.8756 0 0 -91.6012 PRESSURE: 3057200 -11662 -44.4016 324.569 -44.4016 -11769.8 -78.331 341.164 -86.3258 -14422 GPRESSURE: 3057200 460.296 -100.929 87.5353 -62.4017 396.632 -29.5759 195.11 0.410108 -1874.82 PRESSAVG: 3057200 798.661 -19.1365 24.82 -19.1365 712.509 48.7118 38.4748 41.4228 -1483.41 GPRESSAVG: 3057200 793.411 -24.5224 20.3564 -22.049 715.111 47.9739 43.8187 46.5619 -1471.84 ENERGY: 3057200 6479.0704 12172.4611 5014.0018 222.5603 -113704.2004 1211.2282 0.4204 0.0000 35140.2102 -53464.2480 307.8767 -88604.4582 -53279.2265 308.6195 -12617.9377 -339.2983 455312.4206 9.2528 12.2272 SMD 3057300 -22.8292 -5.3804 -23.5489 0 0 -114.37 PRESSURE: 3057300 -10907.2 117.758 -200.039 117.758 -11167.1 169.047 -186.417 159.448 -13806.8 GPRESSURE: 3057300 998.211 -5.24493 -241.256 -156.043 853.027 372.257 -158.858 171.225 -1397.03 PRESSAVG: 3057300 895.001 -78.4914 -85.4206 -78.4914 523.338 80.5908 -71.4331 73.2849 -1472 GPRESSAVG: 3057300 900.155 -68.5613 -77.0355 -81.7418 526.68 84.6805 -80.4071 63.572 -1478.2 ENERGY: 3057300 6412.3660 12232.3308 5000.2292 254.2669 -113482.5314 1075.3030 0.4236 0.0000 35030.0861 -53477.5257 306.9118 -88507.6119 -53287.6283 307.6828 -11960.3578 151.4037 454899.9533 -17.8861 -17.1225 SMD 3057400 -22.4155 -4.97621 -23.6625 0 0 -106.544 PRESSURE: 3057400 -11440.3 -212.799 48.6595 -212.799 -11172.2 -35.2435 63.5853 -38.7682 -13585.2 GPRESSURE: 3057400 757.923 -306.565 -69.1859 -209.622 873.675 188.146 -112.487 -53.4702 -1174.89 PRESSAVG: 3057400 702.01 27.4445 5.62237 27.4445 681.746 37.1164 20.5236 31.2521 -1401.93 GPRESSAVG: 3057400 709.549 30.2991 -5.83748 19.7945 683.431 35.0161 30.3094 43.8257 -1402.58 ENERGY: 3057400 6324.3121 12168.8546 4983.6711 246.0521 -113698.7166 1201.0161 0.4021 0.0000 35336.6194 -53437.7890 309.5975 -88774.4084 -53247.0798 308.2017 -12065.8788 152.2367 454131.7317 -6.0577 -3.2018 SMD 3057500 -22.1572 -4.95035 -23.6866 0 0 -104.94 PRESSURE: 3057500 -11497.9 -135.008 72.4072 -135.008 -11338 -130.462 82.724 -127.994 -13972.6 GPRESSURE: 3057500 681.824 48.1454 -16.4763 -251.694 822.8 95.3695 -81.5472 66.2454 -1621.6 PRESSAVG: 3057500 656.161 -67.8901 -14.0626 -67.8901 715.142 36.6917 -5.85124 34.8286 -1384.68 GPRESSAVG: 3057500 658.555 -70.8295 -7.18282 -62.4741 713.054 41.0682 -6.98989 24.9629 -1380.01 ENERGY: 3057500 6429.2784 12174.5534 5023.9924 244.8727 -113266.1533 843.2197 0.4252 0.0000 35134.7214 -53415.0902 307.8286 -88549.8116 -53228.1739 307.6555 -12269.5181 -38.9922 454407.3265 -4.4587 -2.7995 SMD 3057600 -22.2522 -5.23852 -23.7721 0 0 -99.0732 PRESSURE: 3057600 -11242.8 -24.4905 147.673 -24.4905 -11597.1 7.01927 153.514 9.46514 -13873 GPRESSURE: 3057600 848.07 -30.9025 -20.2847 -0.454246 759.472 150.356 132.438 212.274 -1428.05 PRESSAVG: 3057600 718.629 -87.8785 6.83671 -87.8785 707.3 70.9229 15.5618 74.1437 -1380.14 GPRESSAVG: 3057600 716.304 -78.7638 -2.8035 -93.0329 704.873 55.4129 20.6376 77.2597 -1382.38 ENERGY: 3057600 6419.7898 12296.1448 4976.6622 247.7907 -113550.1651 1099.7817 0.3937 0.0000 35115.2597 -53394.3424 307.6581 -88509.6021 -53206.8483 308.3967 -12237.6247 59.8295 454045.4347 15.2617 12.9313 SMD 3057700 -22.0687 -5.16572 -23.9021 0 0 -90.1079 PRESSURE: 3057700 -11921 -253.919 4.7676 -253.919 -12020.5 33.9661 7.4963 34.8846 -13569.7 GPRESSURE: 3057700 607.676 -163.757 58.8588 -26.9237 -42.5722 223.547 52.8414 -16.6622 -1158.51 PRESSAVG: 3057700 728.677 -70.0554 -39.7335 -70.0554 631.103 87.9822 -35.0133 90.497 -1348.77 GPRESSAVG: 3057700 727.375 -75.7356 -28.2359 -66.1818 634.413 107.991 -46.1712 82.3511 -1354.32 ENERGY: 3057700 6404.7596 12195.7509 5003.9112 268.4739 -113448.9104 1025.1516 0.4636 0.0000 35244.0013 -53306.3983 308.7860 -88550.3996 -53120.8280 308.5591 -12503.7233 -197.8033 454301.8484 3.6697 2.4880 SMD 3057800 -22.5481 -5.15912 -23.9519 0 0 -86.7142 PRESSURE: 3057800 -11993.4 -40.1571 -427.446 -40.1571 -11487.3 -118.677 -418.38 -121.85 -13599.9 GPRESSURE: 3057800 347.949 -33.6121 -239.315 -24.8991 472.171 -95.4405 -24.8679 22.2301 -1459.79 PRESSAVG: 3057800 784.705 -73.344 -45.7775 -73.344 605.396 56.6548 -35.3365 54.1964 -1367.61 GPRESSAVG: 3057800 783.802 -82.8386 -54.7186 -68.3589 601.594 54.2601 -26.6476 56.2096 -1373.49 ENERGY: 3057800 6408.6693 12201.0928 4937.9520 234.1814 -113340.9797 1019.8135 1.0855 0.0000 35375.3884 -53162.7968 309.9372 -88538.1852 -52974.5615 308.7252 -12360.1947 -213.2231 455252.1245 7.4960 3.9699 SMD 3057900 -22.5397 -5.69261 -23.4271 0 0 -123.25 PRESSURE: 3057900 -11513.5 342.261 -453.824 342.261 -11171.9 206.857 -451.98 211.933 -14091.3 GPRESSURE: 3057900 776.101 220.261 -10.5892 263.761 889.526 93.9671 -79.7559 112.319 -1610.46 PRESSAVG: 3057900 712.74 13.7185 -27.1961 13.7185 605.834 77.2684 -25.2501 75.1048 -1353.63 GPRESSAVG: 3057900 713.165 3.97354 -17.2617 8.43325 604.261 72.8891 -19.847 83.4957 -1347.71 ENERGY: 3057900 6439.4098 12250.5636 4962.7465 242.9117 -113387.6012 1184.4814 0.5464 0.0000 35258.9910 -53047.9508 308.9174 -88306.9418 -52864.0437 309.8928 -12258.9040 18.3888 454422.8978 -11.6853 -10.0940 SMD 3058000 -22.8795 -5.83737 -24.0368 0 0 -80.96 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3058000 -11658.9 624.62 -372.039 624.62 -11723.4 -13.7803 -372.66 -11.8064 -13822.7 GPRESSURE: 3058000 476.033 439.592 -127.096 357.033 289.297 29.1359 -111.839 7.92921 -1553.44 PRESSAVG: 3058000 738.956 -21.4265 -63.8687 -21.4265 706.061 69.6995 -62.6163 75.6583 -1426.55 GPRESSAVG: 3058000 733.519 -5.41747 -69.8949 -16.2643 712.414 71.0693 -71.621 69.9816 -1428.79 TIMING: 3058000 CPU: 71142.2, 0.0232651/step Wall: 71142.2, 0.0232651/step, 19.0127 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3058000 6368.5002 12233.2194 4942.1642 256.3284 -113157.0312 1045.1296 0.6055 0.0000 35236.2958 -53074.7882 308.7185 -88311.0840 -52889.2909 309.9822 -12401.6804 -262.7042 455099.4576 6.1557 5.7153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3058000 WRITING COORDINATES TO DCD FILE AT STEP 3058000 WRITING COORDINATES TO RESTART FILE AT STEP 3058000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3058000 FINISHED WRITING RESTART VELOCITIES SMD 3058100 -22.8933 -6.25465 -23.9951 0 0 -83.9221 PRESSURE: 3058100 -11424.1 -150.47 -387.775 -150.47 -11080.9 -129.357 -381.819 -124.365 -13249.9 GPRESSURE: 3058100 813.332 -203.852 -147.372 -52.5872 923.696 97.4754 -139.106 28.5209 -973.976 PRESSAVG: 3058100 678.62 -74.5683 -94.8985 -74.5683 782.876 -13.3095 -92.5879 -7.79331 -1431.55 GPRESSAVG: 3058100 677.64 -72.9721 -98.9726 -82.5129 781.619 -19.1248 -82.9401 -11.1916 -1424.99 ENERGY: 3058100 6330.7294 12376.0562 4972.0893 248.7663 -113580.6133 1278.0186 0.6789 0.0000 35365.6082 -53008.6662 309.8515 -88374.2744 -52819.7574 310.0595 -11918.2712 254.3508 453986.6525 9.9805 11.4246 SMD 3058200 -22.4481 -5.97278 -23.9003 0 0 -90.5822 PRESSURE: 3058200 -11694.4 -148.966 -408.749 -148.966 -11887.2 56.7785 -407.333 55.1515 -13846.1 GPRESSURE: 3058200 310.854 -193.108 -39.7938 -236.648 428.798 37.9908 -132.226 109.65 -1509.18 PRESSAVG: 3058200 693.925 -76.7092 -29.7066 -76.7092 758.513 74.9044 -22.9666 76.9714 -1420.21 GPRESSAVG: 3058200 699.324 -72.3735 -26.6943 -76.3745 751.041 73.0585 -38.5277 85.5896 -1423.07 ENERGY: 3058200 6455.9040 12346.7930 4983.8999 252.5586 -113395.7609 1121.8305 0.3060 0.0000 35266.4534 -52968.0154 308.9827 -88234.4688 -52781.3857 309.5884 -12475.8968 -256.5092 453950.9982 10.7411 9.0985 SMD 3058300 -22.8876 -6.2325 -24.2284 0 0 -67.8501 PRESSURE: 3058300 -11467 -117.454 -423.208 -117.454 -11308.5 115.203 -418.083 122.022 -13584.5 GPRESSURE: 3058300 674.112 -10.2674 -232.966 -105.041 823.123 82.2725 -166.062 106.297 -1461.54 PRESSAVG: 3058300 740.171 -75.5698 -47.3013 -75.5698 711.026 67.5803 -41.521 70.4539 -1432.49 GPRESSAVG: 3058300 742.847 -85.8659 -49.1992 -64.8483 715.546 77.781 -29.8594 57.8841 -1438.2 ENERGY: 3058300 6386.5525 12210.4683 4969.7499 246.8197 -113116.1224 1083.1767 0.4067 0.0000 35294.3437 -52924.6049 309.2271 -88218.9486 -52736.8907 309.6262 -12120.0207 11.9003 454562.3614 6.2357 6.7326 SMD 3058400 -22.6686 -6.57798 -24.2706 0 0 -64.993 PRESSURE: 3058400 -11037.6 -146.637 164.692 -146.637 -11130.9 -116.058 158.267 -114.268 -13346.9 GPRESSURE: 3058400 1039.39 -108.863 128.777 -26.2166 824.568 108.101 92.0795 114.445 -1124.62 PRESSAVG: 3058400 740.285 -84.4008 -150.865 -84.4008 706.527 155.431 -151.576 160.428 -1446.85 GPRESSAVG: 3058400 740.363 -68.7692 -138.231 -82.3825 706.422 144.792 -163.969 167.598 -1442.98 ENERGY: 3058400 6396.0216 12341.5063 4988.7445 251.1890 -113723.4626 1393.2998 0.6937 0.0000 35425.1578 -52926.8499 310.3732 -88352.0077 -52746.7519 310.2632 -11838.4678 246.4473 454065.6202 -0.0134 1.2678 SMD 3058500 -22.5372 -6.44311 -24.3126 0 0 -62.1419 PRESSURE: 3058500 -11531.2 -14.1941 -249.663 -14.1941 -11779.2 168.308 -260.035 167.015 -14412.2 GPRESSURE: 3058500 640.616 92.6776 -56.7076 46.5611 401.044 26.3038 -374.477 99.096 -2199.42 PRESSAVG: 3058500 771.447 -2.39106 -89.238 -2.39106 596.109 79.9119 -93.0697 81.4082 -1429.53 GPRESSAVG: 3058500 772.399 -1.61624 -91.4278 -6.70263 589.052 79.2611 -92.0703 73.2905 -1421.73 ENERGY: 3058500 6458.9577 12236.2978 5012.6490 246.8339 -113432.0873 1252.3284 0.4713 0.0000 35388.2170 -52836.3322 310.0495 -88224.5492 -52645.5057 311.2132 -12574.1843 -385.9214 454740.1630 -20.6572 -20.0920 SMD 3058600 -22.4292 -6.43225 -24.1925 0 0 -70.5593 PRESSURE: 3058600 -11419.9 -198.688 -431.951 -198.688 -11310.3 248.839 -445.299 233.85 -13378.3 GPRESSURE: 3058600 659.642 78.9314 -300.89 60.1652 639.774 296.924 -210.523 211.017 -1255.38 PRESSAVG: 3058600 719.305 -10.1555 -100.311 -10.1555 733.476 107.72 -111.575 100.552 -1391.47 GPRESSAVG: 3058600 712.787 -14.5356 -105.15 -6.4323 742.862 109.975 -121.629 113.634 -1395.38 ENERGY: 3058600 6363.8416 12317.6674 4998.4652 258.8421 -113531.3663 1294.9081 1.5127 0.0000 35384.7284 -52911.4008 310.0190 -88296.1293 -52721.8552 310.5436 -12036.1578 14.6784 455453.3688 20.4385 20.0886 SMD 3058700 -23.1005 -6.72949 -24.6629 0 0 -37.9421 PRESSURE: 3058700 -11059.5 -604.21 -467.198 -604.21 -11963 85.5683 -476.394 78.6252 -13756.2 GPRESSURE: 3058700 1223.95 -153.91 -90.8772 -268.564 229.046 120.574 -113.204 91.4065 -1567.25 PRESSAVG: 3058700 690.762 -78.4603 -160.636 -78.4603 658 75.1122 -173.192 61.5085 -1373.11 GPRESSAVG: 3058700 697.217 -89.8699 -172.533 -78.7538 663.472 77.2218 -155.28 55.1789 -1375.34 ENERGY: 3058700 6327.4730 12215.8926 4969.0060 274.1196 -113561.6134 1385.4462 1.8048 0.0000 35521.6179 -52866.2534 311.2183 -88387.8714 -52671.4321 310.8734 -12259.5728 -38.0853 455509.3446 -8.1166 -4.8842 SMD 3058800 -23.0807 -6.55859 -24.8918 0 0 -22.1072 PRESSURE: 3058800 -11272.2 -167.403 -532.792 -167.403 -11100.2 213.366 -548.113 205.115 -13837.6 GPRESSURE: 3058800 908.483 -162.452 -220.779 86.2682 973.383 124.138 -358.397 112.996 -1379.32 PRESSAVG: 3058800 782.312 -20.9905 -114.008 -20.9905 616.174 53.7588 -123.504 46.5483 -1350.64 GPRESSAVG: 3058800 779.489 -27.3443 -114.302 -24.6505 610.817 56.6842 -129.633 42.1922 -1352.01 ENERGY: 3058800 6474.3904 12219.4854 5009.4151 240.2790 -113581.7012 1434.0385 1.2805 0.0000 35271.6697 -52931.1427 309.0284 -88202.8124 -52746.4098 310.2793 -12070.0222 167.5168 456087.3965 15.9476 12.7645 SMD 3058900 -23.049 -6.20978 -24.8099 0 0 -27.8683 PRESSURE: 3058900 -11607.5 -75.6325 -232.762 -75.6325 -11280.3 23.5104 -240.847 15.6681 -13743.6 GPRESSURE: 3058900 696.057 21.5356 -136.819 -7.66163 995.026 121.162 -160.977 39.6802 -1145.97 PRESSAVG: 3058900 603.042 -76.1216 -52.9867 -76.1216 721.556 68.1962 -62.6387 59.8135 -1364.93 GPRESSAVG: 3058900 594.324 -69.58 -32.964 -83.9305 727.947 64.5615 -70.0728 57.5758 -1360.33 ENERGY: 3058900 6441.9928 12114.8210 4941.7882 246.2903 -113536.4063 1405.7315 1.0823 0.0000 35357.5838 -53027.1164 309.7812 -88384.7002 -52838.5935 309.6217 -12210.4650 181.7047 456465.9286 -13.4429 -12.6879 SMD 3059000 -23.1848 -6.5181 -24.8966 0 0 -21.9139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3059000 -11968.1 -54.4634 -122.25 -54.4634 -11475.9 -88.6474 -120.654 -93.7218 -13529.9 GPRESSURE: 3059000 790.63 89.7722 -201.046 -61.7896 520.942 289.576 -48.6682 35.2867 -1454.18 PRESSAVG: 3059000 670.433 -128.755 -102.535 -128.755 768.732 144.434 -106.704 138.848 -1422.97 GPRESSAVG: 3059000 672.21 -131.854 -118.861 -128.412 755.534 154.608 -97.0812 146.866 -1426.7 TIMING: 3059000 CPU: 71165.4, 0.0232209/step Wall: 71165.4, 0.0232209/step, 18.9702 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3059000 6459.3640 12243.2609 5031.6061 242.3400 -113248.9005 1195.7854 0.5543 0.0000 35111.6059 -52964.3840 307.6261 -88075.9899 -52779.5153 309.2713 -12324.6443 -47.5374 455882.4228 5.3985 0.3465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3059000 WRITING COORDINATES TO DCD FILE AT STEP 3059000 WRITING COORDINATES TO RESTART FILE AT STEP 3059000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3059000 FINISHED WRITING RESTART VELOCITIES SMD 3059100 -23.162 -6.43007 -24.9388 0 0 -19.0478 PRESSURE: 3059100 -11147.8 -290.954 93.7141 -290.954 -11196 208.944 104.23 202.776 -13273.7 GPRESSURE: 3059100 947.528 -338.72 112.273 -303.844 771.683 299.174 15.5964 214.679 -1319.79 PRESSAVG: 3059100 685.506 -81.36 -95.0156 -81.36 597.023 170.143 -89.2092 164.335 -1287.14 GPRESSAVG: 3059100 690.984 -74.058 -87.4569 -83.9779 602.057 164.066 -85.305 165.915 -1291.46 ENERGY: 3059100 6476.2698 12137.4244 4992.8296 252.6821 -113143.7083 1197.4764 0.2778 0.0000 35177.7029 -52909.0452 308.2052 -88086.7481 -52720.9767 308.8102 -11872.5436 133.1386 454790.5003 -1.5370 0.5253 SMD 3059200 -23.1825 -6.16892 -24.1413 0 0 -74.5304 PRESSURE: 3059200 -11266.4 -60.0852 17.2026 -60.0852 -11159.3 -229.411 22.8351 -235.433 -14004 GPRESSURE: 3059200 681.515 -23.4825 190.97 -27.4244 696.939 -219.25 -95.2357 -147.589 -1515.25 PRESSAVG: 3059200 820.472 -34.168 11.6871 -34.168 583.457 128.294 19.5472 123.571 -1449.95 GPRESSAVG: 3059200 817.123 -40.0266 0.802351 -35.0534 585.722 126.062 13.9486 116.132 -1447.43 ENERGY: 3059200 6472.5244 12037.0995 5039.3162 250.5157 -113129.7240 1163.1701 0.7614 0.0000 35337.7278 -52828.6089 309.6072 -88166.3367 -52651.0832 308.9390 -12143.2308 -45.5990 454507.6080 -15.3407 -14.8603 SMD 3059300 -22.8868 -5.60171 -23.9141 0 0 -90.3838 PRESSURE: 3059300 -11022.2 187.339 -241.49 187.339 -11357.5 484.887 -230.328 486.048 -13420.2 GPRESSURE: 3059300 979.383 236.858 57.1918 133.384 549.398 526.918 -107.69 414.484 -1131.54 PRESSAVG: 3059300 710.924 -129.733 -15.5765 -129.733 577.187 146.909 -12.2127 146.038 -1311.29 GPRESSAVG: 3059300 712.904 -137.856 -4.12605 -120.803 581.798 132.265 -16.2478 149.097 -1307.84 ENERGY: 3059300 6373.4847 12331.1624 5058.8072 238.9689 -113376.2753 1182.8388 0.2496 0.0000 35391.8754 -52798.8883 310.0816 -88190.7636 -52609.1360 309.9853 -11933.3156 132.4152 454421.6086 -7.7272 -4.3795 SMD 3059400 -22.7707 -5.96515 -23.9901 0 0 -85.1717 PRESSURE: 3059400 -11767.6 -168.248 29.1704 -168.248 -11869.2 138.889 42.3046 131 -13560 GPRESSURE: 3059400 224.415 -66.0775 328.314 -131.585 532.147 151.844 85.1841 164.06 -1354.58 PRESSAVG: 3059400 692.814 -75.5526 -20.0868 -75.5526 690.518 128.329 -7.97785 125.117 -1377.78 GPRESSAVG: 3059400 698.572 -63.4313 -15.7775 -77.4516 696.45 140.698 0.708781 121.914 -1382.06 ENERGY: 3059400 6530.8669 12248.7803 5053.8507 248.4346 -112947.2006 795.5472 0.3926 0.0000 35254.8476 -52814.4806 308.8810 -88069.3282 -52636.4614 309.7851 -12398.9177 -199.3399 454392.6348 1.8515 4.3204 SMD 3059500 -22.8737 -6.12453 -24.3604 0 0 -59.5188 PRESSURE: 3059500 -11763.2 85.6574 372.615 85.6574 -12352 246.5 383.339 243.24 -13751.9 GPRESSURE: 3059500 316.91 -24.9061 378.596 21.1995 213.487 172.916 153.828 317.291 -1675.03 PRESSAVG: 3059500 773.449 -83.9417 7.47888 -83.9417 569.919 183.204 17.014 176.168 -1389.1 GPRESSAVG: 3059500 771.4 -76.6754 9.95705 -92.6734 558.263 185.586 8.14435 174.689 -1389.21 ENERGY: 3059500 6409.7660 12327.3770 5040.2685 240.2887 -112948.1625 928.1212 0.5561 0.0000 35159.0701 -52842.7148 308.0419 -88001.7849 -52657.2215 310.0004 -12622.3616 -381.5436 454897.2839 -15.2433 -19.8485 SMD 3059600 -22.4889 -5.54516 -24.1631 0 0 -73.2928 PRESSURE: 3059600 -11317 -9.16121 156.302 -9.16121 -11785.7 156.503 163.404 151.61 -13147.2 GPRESSURE: 3059600 930.971 -157.166 148.973 -114.839 695.095 98.5235 90.1984 33.1524 -1094.1 PRESSAVG: 3059600 845.302 -120.228 121.124 -120.228 445.313 129.024 130.823 129.079 -1241.6 GPRESSAVG: 3059600 839.849 -134.846 107.505 -106.671 444.075 127.275 125.922 136.331 -1243.18 ENERGY: 3059600 6325.0402 12142.6464 5072.8554 249.8407 -113364.4874 1297.9103 1.0402 0.0000 35299.2291 -52975.9251 309.2699 -88275.1543 -52780.2100 309.5610 -12083.2613 177.3224 454404.1903 16.3389 13.5810 SMD 3059700 -22.4134 -5.02538 -23.6444 0 0 -109.401 PRESSURE: 3059700 -11142.5 107.778 251.033 107.778 -11532.1 1.77623 253.703 3.86372 -13072.2 GPRESSURE: 3059700 955.969 -47.1752 329.382 -163.317 410.592 -152.011 132.566 -41.3969 -1127.44 PRESSAVG: 3059700 767.488 -135.468 169.389 -135.468 417.079 68.785 174.531 68.1959 -1287.72 GPRESSAVG: 3059700 776.602 -122.473 177.024 -149.315 423.406 74.0385 187.793 72.4286 -1297.28 ENERGY: 3059700 6392.3201 12179.5662 4985.4173 252.9891 -113491.8463 1443.6404 1.0967 0.0000 35303.3097 -52933.5068 309.3056 -88236.8165 -52743.0790 308.8566 -11915.6151 79.7078 455585.0122 -34.3837 -32.4237 SMD 3059800 -22.828 -4.41731 -23.9734 0 0 -86.6136 PRESSURE: 3059800 -11255.9 -468.106 283.842 -468.106 -11768.8 55.3707 289.524 65.2806 -13624.1 GPRESSURE: 3059800 849.721 -30.5257 110.613 -341.156 379.332 164.19 236.034 -61.2445 -1385.96 PRESSAVG: 3059800 801.032 -143.82 143.638 -143.82 412.077 114.573 145.854 120.329 -1239.08 GPRESSAVG: 3059800 803.196 -146.83 136.139 -133.629 402.924 111.724 131.073 118.247 -1231.38 ENERGY: 3059800 6511.0087 12194.6084 5018.5652 245.1747 -113301.6639 1164.7681 1.4812 0.0000 35217.3074 -52948.7501 308.5521 -88166.0575 -52770.5510 309.5472 -12216.2670 -52.3015 455222.3560 -8.6567 -8.4188 SMD 3059900 -22.6616 -4.28573 -23.7917 0 0 -99.3045 PRESSURE: 3059900 -11145.3 -17.563 -7.07669 -17.563 -11524.9 110.394 0.834463 122.495 -13316.5 GPRESSURE: 3059900 1034.3 87.3225 48.829 -49.4529 707.398 284.291 -66.7604 -30.1987 -1163.97 PRESSAVG: 3059900 777.383 -110.093 145.449 -110.093 467.122 119.076 153.206 131.948 -1284.77 GPRESSAVG: 3059900 776.466 -115.809 148.843 -109.298 480.668 128.907 158.042 122.52 -1283.03 ENERGY: 3059900 6321.3683 12216.7796 4962.8502 245.8240 -113270.1334 1179.3790 0.8571 0.0000 35276.0487 -53067.0266 309.0668 -88343.0752 -52876.3734 308.8269 -11995.5908 192.5763 454447.0777 -13.4218 -8.6312 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3060000 -22.3131 -4.71651 -23.7826 0 0 -100.009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3060000 -11578.1 -433.063 -104.655 -433.063 -11425.2 -236.362 -87.5514 -234.298 -13868.6 GPRESSURE: 3060000 648.3 -224.639 -63.1127 -283.717 587.035 5.42983 4.02922 -109.795 -1721.82 PRESSAVG: 3060000 738.765 -72.0697 70.4474 -72.0697 536.161 2.16715 83.7322 8.07284 -1273.07 GPRESSAVG: 3060000 737.103 -67.9523 76.1798 -75.6526 528.795 -9.14975 85.233 16.6773 -1271.85 TIMING: 3060000 CPU: 71188.6, 0.0231642/step Wall: 71188.6, 0.0231642/step, 18.9175 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060000 6354.5207 12154.2728 4972.8078 261.2203 -113099.0685 998.3991 0.9671 0.0000 35239.6482 -53117.2325 308.7479 -88356.8807 -52927.9471 308.9107 -12290.6248 -162.1624 455218.8175 0.6176 -1.9840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3060000 WRITING COORDINATES TO DCD FILE AT STEP 3060000 WRITING COORDINATES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART VELOCITIES SMD 3060100 -22.3339 -5.37327 -24.2979 0 0 -64.2759 PRESSURE: 3060100 -11462.2 -455.046 -86.6849 -455.046 -11305.4 -60.9524 -68.5304 -60.5489 -13012.2 GPRESSURE: 3060100 1043.88 -346.209 -17.6828 -156.774 1052.45 -46.4307 -135.896 -86.3516 -1140.23 PRESSAVG: 3060100 667.267 -190.605 -32.6643 -190.605 593.639 24.9072 -11.275 26.1636 -1256.81 GPRESSAVG: 3060100 667.853 -187.52 -26.7035 -180.942 593.478 30.5869 -14.75 21.4213 -1256.96 ENERGY: 3060100 6445.0466 12203.3505 5034.2453 237.3128 -113186.6393 1068.6614 0.7234 0.0000 35102.2749 -53095.0242 307.5443 -88197.2991 -52914.7724 308.4985 -11926.5828 318.6991 455769.8950 1.3655 1.4585 SMD 3060200 -22.1504 -5.6803 -24.0462 0 0 -81.8353 PRESSURE: 3060200 -11819.6 -610.893 -192.625 -610.893 -11940.8 510.794 -188.349 509.978 -13804.7 GPRESSURE: 3060200 513.485 -324.24 -118.192 -281.232 577.483 286.485 -287.398 187.64 -1781.5 PRESSAVG: 3060200 687.283 -145.092 -24.9083 -145.092 531.013 111.069 -15.3805 108.94 -1295.27 GPRESSAVG: 3060200 686.193 -151.112 -48.6157 -147.233 529.388 108.56 -6.97571 105.757 -1296.34 ENERGY: 3060200 6333.3878 12272.6088 5009.4105 244.2595 -113315.3080 1152.0833 0.4599 0.0000 35161.3087 -53141.7893 308.0615 -88303.0981 -52959.6241 308.8139 -12521.7072 -230.1760 455773.0210 -25.6576 -26.9200 LDB: ============= START OF LOAD BALANCING ============== 71237.6 LDB: ============== END OF LOAD BALANCING =============== 71237.6 SMD 3060300 -22.0784 -5.41736 -23.6799 0 0 -107.351 PRESSURE: 3060300 -12079.5 -359.756 -8.77456 -359.756 -12179.1 323.532 -2.63968 324.835 -14048.5 GPRESSURE: 3060300 23.4707 -39.4855 29.6033 -217.985 -87.3326 176.984 -56.2636 281.435 -2027.92 PRESSAVG: 3060300 687.526 -152.776 4.93597 -152.776 676.834 121.603 5.17495 120.866 -1269.89 GPRESSAVG: 3060300 681 -146.981 15.4716 -175.359 672.78 122.438 3.85837 127.099 -1266.14 ENERGY: 3060300 6350.9770 12255.0144 5070.3589 259.1796 -113171.2583 1005.3849 0.2335 0.0000 35102.2061 -53127.9039 307.5437 -88230.1099 -52948.0191 308.6150 -12769.0369 -697.2610 456279.2632 31.4884 29.2118 LDB: ============= START OF LOAD BALANCING ============== 71240 LDB: TIME 71240 LOAD: AVG 1.55386 MAX 1.59432 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26941 LDB: TIME 71240 LOAD: AVG 1.55386 MAX 1.59432 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26941 LDB: ============== END OF LOAD BALANCING =============== 71240 SMD 3060400 -22.2369 -5.31291 -23.628 0 0 -111.025 PRESSURE: 3060400 -11357.3 -424.728 151.652 -424.728 -11406.1 403.326 164.381 398.147 -13680.3 GPRESSURE: 3060400 859.642 -313.569 151.232 -269.016 566.739 227.249 34.962 233.724 -1524.71 PRESSAVG: 3060400 630.538 -203.655 35.6973 -203.655 599.182 96.5975 45.6087 94.2285 -1208.53 GPRESSAVG: 3060400 632.311 -206.098 33.3975 -186.387 602.443 87.7336 46.1676 94.4697 -1206.12 ENERGY: 3060400 6430.3879 12116.6449 5047.1881 233.7393 -113257.7229 1199.0686 0.4083 0.0000 35198.7262 -53031.5596 308.3893 -88230.2858 -52853.3928 309.1197 -12147.9017 -32.7774 456659.9347 7.0643 9.5447 SMD 3060500 -22.4833 -5.29879 -23.9792 0 0 -86.695 PRESSURE: 3060500 -11507.2 -60.599 93.7662 -60.599 -10887.8 461.45 98.4208 456.243 -13269.6 GPRESSURE: 3060500 626.796 -92.6441 -68.0682 -151.211 1081.78 76.3639 131.188 357.015 -1139.6 PRESSAVG: 3060500 649.078 -152.37 72.2802 -152.37 700.609 193.139 81.4455 189.541 -1367.92 GPRESSAVG: 3060500 646.07 -150.079 60.7766 -151.083 708.381 201.023 93.9664 187.572 -1374.75 ENERGY: 3060500 6405.5360 12286.3713 5007.6307 254.4056 -113056.8813 1134.3110 0.3214 0.0000 35030.9338 -52937.3715 306.9193 -87968.3053 -52760.7972 308.8734 -11888.2260 189.6584 455950.8175 -6.0782 -6.7671 SMD 3060600 -22.111 -5.88521 -23.9363 0 0 -89.743 PRESSURE: 3060600 -11462.6 113.744 483.08 113.744 -11698.3 270.386 488.832 263.41 -13783.3 GPRESSURE: 3060600 792.068 -102.964 261.762 -88.6016 573.536 87.4707 244.356 27.4545 -1235.83 PRESSAVG: 3060600 551.811 -144.915 70.7477 -144.915 750.039 61.6199 74.2323 53.6716 -1322.85 GPRESSAVG: 3060600 557.546 -147.299 86.0989 -151.28 744.898 54.5737 56.7136 48.002 -1318.9 ENERGY: 3060600 6326.2947 12159.7071 5070.1512 248.4574 -113475.3368 1302.3546 0.5830 0.0000 35433.7604 -52934.0283 310.4486 -88367.7887 -52746.2549 309.9027 -12314.7386 43.2581 455126.1406 -7.0005 -5.4856 SMD 3060700 -22.3317 -5.78749 -24.6055 0 0 -43.3212 PRESSURE: 3060700 -11329 -103.259 -206.609 -103.259 -11635.6 171.872 -201.94 161.339 -13476.1 GPRESSURE: 3060700 614.467 -42.8905 -306.435 -108.273 550.194 185.645 -206.205 27.8882 -1319.28 PRESSAVG: 3060700 675.525 -140.961 8.31954 -140.961 691.759 88.9679 12.7999 82.093 -1391.59 GPRESSAVG: 3060700 672.741 -139.832 5.33554 -141.037 694.973 98.5528 15.8438 85.6312 -1388.49 ENERGY: 3060700 6390.8413 12205.9099 4998.8839 253.0093 -113252.4547 1209.3151 0.8010 0.0000 35321.4019 -52872.2923 309.4642 -88193.6942 -52689.1256 309.9025 -12146.8801 -51.5399 455820.4477 -8.1007 -6.9272 SMD 3060800 -22.6428 -5.9027 -24.5813 0 0 -45.0733 PRESSURE: 3060800 -11662.3 -412.329 390.228 -412.329 -11858.1 260.955 391.082 253.186 -13346.3 GPRESSURE: 3060800 675.316 -251.416 226.311 -342.37 605.3 61.0036 206.686 32.964 -1386.84 PRESSAVG: 3060800 708.294 -184.063 -33.5266 -184.063 595.297 92.8957 -32.1667 86.1435 -1333.16 GPRESSAVG: 3060800 714.176 -184.859 -32.6361 -182.839 601.072 92.6266 -35.8654 79.2926 -1336.69 ENERGY: 3060800 6461.1747 12276.1134 5026.1973 245.5442 -113182.4459 1152.9402 0.5108 0.0000 35291.8308 -52728.1344 309.2051 -88019.9652 -52548.0722 309.7575 -12288.9068 -35.4072 456366.5864 -9.8570 -7.1466 SMD 3060900 -22.4255 -5.83 -24.0213 0 0 -84.0464 PRESSURE: 3060900 -11254.4 -403.092 119.522 -403.092 -11914.2 92.9615 125.412 84.3016 -13175.3 GPRESSURE: 3060900 922.741 -202.656 -23.8664 -161.035 696.683 182.698 115.737 163.73 -1249.01 PRESSAVG: 3060900 731.69 -120.813 16.4743 -120.813 685.072 107.554 23.8079 98.6868 -1377.98 GPRESSAVG: 3060900 730.434 -133.037 17.0107 -116.881 673.515 107.913 24.0701 102.471 -1384.47 ENERGY: 3060900 6379.1822 12258.5252 5048.5820 240.0725 -113074.2843 1090.1590 1.2734 0.0000 35394.1679 -52662.3221 310.1017 -88056.4900 -52481.0121 310.6681 -12114.6396 123.4699 456323.2179 12.9283 6.4941 SMD 3061000 -22.4526 -5.60079 -23.8357 0 0 -97.0153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3061000 -11385.2 -473.491 1.87671 -473.491 -12117.6 128.883 -3.05454 111.101 -13296.3 GPRESSURE: 3061000 747.978 -224.687 -41.8302 -49.7525 409.406 63.4173 -170.954 160.897 -1196.13 PRESSAVG: 3061000 676.492 -143.234 53.2615 -143.234 536.664 145.772 58.0252 130.69 -1272.28 GPRESSAVG: 3061000 668.722 -133.898 53.431 -139.231 542.475 142.483 66.048 139.632 -1267.23 TIMING: 3061000 CPU: 71211.8, 0.0231725/step Wall: 71211.8, 0.0231725/step, 18.9178 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3061000 6476.0242 12230.8944 5031.3234 247.3741 -113461.2456 1377.5043 1.4391 0.0000 35394.4353 -52702.2508 310.1040 -88096.6861 -52520.2048 310.6979 -12266.3592 -12.9143 455884.1243 -19.7073 -18.6769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3061000 WRITING COORDINATES TO DCD FILE AT STEP 3061000 WRITING COORDINATES TO RESTART FILE AT STEP 3061000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3061000 FINISHED WRITING RESTART VELOCITIES SMD 3061100 -22.7645 -5.87342 -23.8542 0 0 -95.7958 PRESSURE: 3061100 -11669.2 -357.774 -84.0627 -357.774 -12125.7 335.056 -84.9409 323.655 -12970.5 GPRESSURE: 3061100 359.606 -154.686 -56.2372 -200.945 353.539 206.56 -100.897 140.869 -1161.37 PRESSAVG: 3061100 667.034 -83.0318 -1.71784 -83.0318 579.287 89.278 -0.70905 74.8466 -1176.15 GPRESSAVG: 3061100 677.483 -80.0132 -1.44766 -87.8502 568.883 88.2873 2.51658 62.8174 -1178.14 ENERGY: 3061100 6386.9435 12273.6263 5003.9297 249.0672 -113149.5274 1117.3345 0.6416 0.0000 35394.2172 -52723.7674 310.1021 -88117.9846 -52536.7069 310.8059 -12255.1047 -149.4086 457071.8539 23.3918 22.7419 SMD 3061200 -23.0143 -5.52516 -24.2591 0 0 -67.7355 PRESSURE: 3061200 -11544.2 -228.737 122.253 -228.737 -11453 -7.40115 129.3 -18.0794 -13033 GPRESSURE: 3061200 519.118 13.9875 146.257 -171.105 621.233 -132.861 174.624 30.0264 -1150.76 PRESSAVG: 3061200 660.579 -203.73 -3.73111 -203.73 521.143 89.3911 -0.230459 79.9173 -1173.44 GPRESSAVG: 3061200 662.065 -202.405 -3.18111 -199.757 527.647 87.9844 -6.20997 88.5736 -1179.92 ENERGY: 3061200 6493.6719 12158.5533 5030.3808 244.6466 -112922.1188 959.7940 1.2621 0.0000 35391.5943 -52642.2157 310.0791 -88033.8100 -52463.4293 310.2183 -12010.0576 -3.4712 456513.8091 2.7594 3.2637 SMD 3061300 -23.391 -5.65233 -24.1935 0 0 -72.364 PRESSURE: 3061300 -12009.8 -164.27 248.216 -164.27 -11559.3 31.0129 260.164 18.9042 -13851.8 GPRESSURE: 3061300 160.28 49.561 213.904 -79.0774 448.685 52.962 128.378 -31.3855 -1378.33 PRESSAVG: 3061300 626.719 -134.225 -112.177 -134.225 564.98 72.972 -104.239 65.6141 -1123.31 GPRESSAVG: 3061300 626.57 -129.571 -112.699 -138.743 559.81 75.1176 -109.506 66.9633 -1114.85 ENERGY: 3061300 6302.6023 12364.3749 5020.9381 219.4651 -113163.4087 1184.7139 1.2338 0.0000 35334.0916 -52735.9891 309.5753 -88070.0807 -52542.9116 310.0485 -12473.6422 -256.4548 455454.6390 22.7958 23.8446 SMD 3061400 -23.1115 -5.79216 -23.9842 0 0 -86.975 PRESSURE: 3061400 -11347.3 -203.52 20.3788 -203.52 -11770.9 -140.545 51.7833 -161.382 -13206.5 GPRESSURE: 3061400 734.687 72.0583 70.0023 -283.891 509.029 -121.616 224.515 -36.4781 -951.903 PRESSAVG: 3061400 636.593 -192.876 -29.6151 -192.876 519.496 39.9524 -9.70837 24.3017 -1149.7 GPRESSAVG: 3061400 641.524 -191.292 -28.9979 -190.438 525.485 36.8768 -5.49825 28.0567 -1142.42 ENERGY: 3061400 6407.1781 12158.9578 4955.2810 249.0356 -113160.6285 1255.5558 3.2562 0.0000 35310.9781 -52820.3859 309.3728 -88131.3640 -52638.8032 310.2594 -12108.2503 97.2708 456395.3191 2.1284 8.1959 SMD 3061500 -22.9852 -5.26063 -24.1488 0 0 -75.6072 PRESSURE: 3061500 -11640.7 -427.938 -105.372 -427.938 -11831.5 142.806 -69.3784 120.952 -13386.3 GPRESSURE: 3061500 832.719 22.6426 -22.0984 -126.785 433.882 39.3536 47.9654 105.614 -1096.5 PRESSAVG: 3061500 722.328 -57.6938 -159.206 -57.6938 475.871 17.8196 -127.68 -2.24141 -1177.97 GPRESSAVG: 3061500 718.477 -70.4371 -163.622 -57.5456 488.099 21.3842 -118.978 -3.496 -1185.31 ENERGY: 3061500 6378.3964 12203.8090 5057.5758 252.9456 -113421.0791 1399.3556 3.3443 0.0000 35238.8825 -52886.7700 308.7412 -88125.6525 -52707.6514 310.1801 -12286.1526 56.7019 456121.8828 6.7447 7.0893 SMD 3061600 -22.7137 -4.72215 -24.1335 0 0 -76.7417 PRESSURE: 3061600 -11847.3 -312.758 -59.701 -312.758 -11823.1 -85.8224 -34.0765 -113.623 -13095 GPRESSURE: 3061600 788.463 -179.97 224.71 -220.861 450.766 -83.8007 311.32 -233.836 -943.494 PRESSAVG: 3061600 684.562 -82.8197 -41.6042 -82.8197 477.484 56.1996 -8.9454 29.1766 -1099.91 GPRESSAVG: 3061600 677.467 -79.2687 -38.4996 -84.7368 471.638 61.7833 -8.95458 35.3247 -1111.18 ENERGY: 3061600 6390.6253 12283.0376 5012.3077 234.0959 -113190.8325 1320.5283 2.6634 0.0000 35019.6547 -52927.9197 306.8204 -87947.5744 -52744.7773 310.2108 -12255.1190 98.5784 456747.5839 20.7127 12.6403 SMD 3061700 -22.5269 -4.41603 -23.4667 0 0 -123.136 PRESSURE: 3061700 -11628.9 32.3845 -30.5639 32.3845 -11726.5 205.922 -6.89855 171.532 -12875.9 GPRESSURE: 3061700 724.036 20.0521 29.5266 -17.3941 516.804 76.7736 -82.2712 89.5793 -854.79 PRESSAVG: 3061700 564.14 -75.5742 10.9362 -75.5742 535.433 -26.7384 34.3575 -58.3105 -1125.77 GPRESSAVG: 3061700 568.436 -84.8482 13.7093 -77.697 533.147 -30.178 32.3871 -66.9314 -1126.01 ENERGY: 3061700 6357.2913 12348.7458 5006.5920 235.8694 -113316.6027 1247.4649 3.6127 0.0000 35167.7630 -52949.2636 308.1181 -88117.0266 -52756.5163 309.3184 -12077.0606 128.6837 457429.6324 -8.7315 -8.1414 SMD 3061800 -22.4217 -4.16966 -23.8687 0 0 -95.2793 PRESSURE: 3061800 -11764.8 222.154 51.1477 222.154 -11797.2 -347.511 73.6691 -370.155 -13063.2 GPRESSURE: 3061800 331.546 -53.7122 -3.94183 81.3412 447.887 -195.683 -24.0072 -187.992 -1189.17 PRESSAVG: 3061800 563.451 -77.2396 -10.8553 -77.2396 514.01 60.4738 13.3166 33.6905 -1082.47 GPRESSAVG: 3061800 562.546 -74.279 -15.9987 -80.0699 512.352 66.2462 14.2761 22.2178 -1080.24 ENERGY: 3061800 6360.1983 12129.1040 5028.5292 246.1815 -113383.0454 1318.1259 2.6003 0.0000 35373.5520 -52924.7541 309.9211 -88298.3061 -52739.1667 309.2365 -12208.4180 -136.5777 456165.2070 -1.6709 -1.7823 SMD 3061900 -22.3334 -4.52995 -23.66 0 0 -109.849 PRESSURE: 3061900 -11351.5 83.0723 126.7 83.0723 -11463.5 -52.9811 140.707 -76.9425 -13512.8 GPRESSURE: 3061900 664.115 -25.001 82.3066 94.0786 598.213 85.0309 143.003 228.881 -1556.53 PRESSAVG: 3061900 580.453 -73.3433 42.4429 -73.3433 520.338 19.6965 59.5988 -4.43113 -1133.1 GPRESSAVG: 3061900 575.372 -66.628 44.9648 -71.955 520.844 4.16404 52.1836 11.8791 -1126.74 ENERGY: 3061900 6378.8803 12296.9539 5057.8782 248.0056 -113179.6068 1174.5442 3.1648 0.0000 35089.5885 -52930.5913 307.4332 -88020.1798 -52750.8641 309.6377 -12109.2758 -98.0686 455957.0638 -10.7707 -10.1757 SMD 3062000 -22.3631 -5.04309 -23.9354 0 0 -90.7829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3062000 -11135.7 4.14423 6.92663 4.14423 -11643 -176.471 24.6072 -189.558 -13202.6 GPRESSURE: 3062000 1037.29 79.4655 97.6602 -43.1142 716.306 -307.198 -7.43886 -21.2017 -1189.74 PRESSAVG: 3062000 588.819 -78.8144 43.1017 -78.8144 507.665 -24.9876 60.6808 -41.9861 -1135.5 GPRESSAVG: 3062000 597.315 -80.7158 38.5435 -87.3885 501.64 -18.6515 72.5991 -57.6684 -1129.95 TIMING: 3062000 CPU: 71235, 0.0231701/step Wall: 71235, 0.0231701/step, 18.9094 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3062000 6336.2672 12198.1455 5096.0154 252.7763 -113529.0711 1458.0469 2.3015 0.0000 35220.6432 -52964.8750 308.5814 -88185.5182 -52778.8529 309.1275 -11993.7827 187.9510 455468.6125 -13.0043 -10.3333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3062000 WRITING COORDINATES TO DCD FILE AT STEP 3062000 WRITING COORDINATES TO RESTART FILE AT STEP 3062000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3062000 FINISHED WRITING RESTART VELOCITIES SMD 3062100 -22.5054 -5.67117 -23.8611 0 0 -96.0106 PRESSURE: 3062100 -11362 -298.663 219.167 -298.663 -11540.1 153.711 232.716 147.579 -13017.3 GPRESSURE: 3062100 862.46 -135.163 160.105 -52.7394 768.851 47.1978 201.057 68.9694 -1085.95 PRESSAVG: 3062100 768.919 -63.4108 22.2947 -63.4108 355.649 -10.3519 36.1294 -21.585 -1042.12 GPRESSAVG: 3062100 770.135 -58.5134 29.3945 -63.0481 365.041 -13.4225 25.904 -12.1369 -1049.13 ENERGY: 3062100 6289.6006 12208.8094 5053.9155 261.6180 -113244.6672 1219.0650 2.0120 0.0000 35259.6103 -52950.0364 308.9228 -88209.6467 -52757.3368 309.5081 -11973.1399 181.7871 455034.0320 27.4834 28.6819 SMD 3062200 -22.1889 -5.11008 -24.0006 0 0 -86.3869 PRESSURE: 3062200 -11652.4 -216.027 320.468 -216.027 -12424.9 209.572 333.047 204.898 -13402.8 GPRESSURE: 3062200 665.568 -210.861 459.971 -241.079 234.99 17.4519 81.7257 43.5564 -1340.38 PRESSAVG: 3062200 733.312 -18.0115 19.5129 -18.0115 495.625 22.2359 29.845 19.0139 -1155.05 GPRESSAVG: 3062200 728.641 -17.2591 13.8394 -12.0157 492.622 22.2024 31.0271 11.2203 -1151.05 ENERGY: 3062200 6286.1873 12233.4083 5029.0374 263.9050 -113171.8209 1087.8615 2.1213 0.0000 35297.0526 -52972.2475 309.2508 -88269.3001 -52779.9677 309.0648 -12493.3723 -146.6080 455621.8520 24.6304 23.4039 SMD 3062300 -21.9724 -4.32385 -23.9478 0 0 -90.1306 PRESSURE: 3062300 -11461.7 191.135 -51.8042 191.135 -11630.6 58.2767 -33.8302 58.6055 -12762.7 GPRESSURE: 3062300 804.672 18.6849 62.4694 150.254 834.698 -105.349 -39.9011 51.5821 -779.137 PRESSAVG: 3062300 581.633 -21.363 128.171 -21.363 412.483 131.272 144.045 129.391 -1026.08 GPRESSAVG: 3062300 581.18 -35.6734 130.273 -16.1497 413.403 130.917 151.04 136.001 -1032.21 ENERGY: 3062300 6344.5247 12221.7054 5043.2265 242.3921 -113468.6449 1418.7691 3.9895 0.0000 35127.6879 -53066.3496 307.7670 -88194.0375 -52885.6690 308.8279 -11951.6732 286.7444 455550.1943 -10.6552 -12.5413 SMD 3062400 -22.5095 -4.58724 -23.4558 0 0 -124.384 PRESSURE: 3062400 -11817.6 30.6996 10.5157 30.6996 -12064.1 130.618 36.039 124.181 -13126 GPRESSURE: 3062400 719.241 -77.3825 44.3159 69.1277 417.475 104.923 252.593 9.60728 -1041.51 PRESSAVG: 3062400 625.182 48.1924 76.6531 48.1924 490.49 106.375 100.25 101.472 -1062.65 GPRESSAVG: 3062400 624.002 54.4764 77.8624 45.5727 482.833 118.444 97.0585 94.8192 -1057.36 ENERGY: 3062400 6445.2569 12205.7479 5061.2608 238.5809 -113571.0769 1382.5717 2.6643 0.0000 35208.5175 -53026.4771 308.4751 -88234.9945 -52841.9467 309.2446 -12335.8852 31.7366 455993.8227 17.6732 16.4906 SMD 3062500 -22.9374 -5.53408 -23.8662 0 0 -95.935 PRESSURE: 3062500 -11545.1 -254.866 -188.476 -254.866 -12370 252.346 -172.88 242.609 -12746.1 GPRESSURE: 3062500 976.692 -174.843 -229.341 -290.925 280.077 64.7974 -81.3554 68.5951 -720.967 PRESSAVG: 3062500 641.386 -105.812 44.9963 -105.812 409.095 48.8905 67.9457 40.803 -1074.13 GPRESSAVG: 3062500 644.915 -105.854 48.4236 -98.5071 417.322 45.5605 60.9346 41.2759 -1082.69 ENERGY: 3062500 6444.9341 12177.7045 5030.9207 238.8349 -113869.8873 1621.4099 2.6576 0.0000 35330.4265 -53022.9991 309.5432 -88353.4257 -52847.0891 309.4802 -12220.3766 178.6007 456602.1888 -7.8817 -6.8163 SMD 3062600 -23.2192 -5.86142 -24.2847 0 0 -66.9311 PRESSURE: 3062600 -10901 50.6243 -174.854 50.6243 -11836.3 89.2124 -149.797 69.627 -12882.9 GPRESSURE: 3062600 957.276 47.3181 4.42516 -7.43783 421.614 124.792 -106.358 48.0667 -950.718 PRESSAVG: 3062600 539.539 -7.3185 -44.6752 -7.3185 440.708 136.87 -23.2144 122.215 -1026.45 GPRESSAVG: 3062600 531.207 -7.31951 -48.8721 -12.2875 437.435 133.923 -19.7243 120.876 -1019.04 ENERGY: 3062600 6320.3199 12170.4629 5056.0232 243.3733 -113519.3612 1404.7861 2.9521 0.0000 35283.1538 -53038.2901 309.1290 -88321.4439 -52853.6500 309.6340 -11873.3753 142.7237 455487.0066 -15.4013 -16.7981 SMD 3062700 -22.7542 -5.97806 -24.0876 0 0 -80.6942 PRESSURE: 3062700 -11917 -277.744 0.0144724 -277.744 -11532.5 199.355 27.2707 189.131 -13225.3 GPRESSURE: 3062700 400.796 -395.545 41.1094 -224.955 329.036 9.92034 -82.6072 95.0954 -1283.64 PRESSAVG: 3062700 620.071 -95.9665 -14.1181 -95.9665 519.969 67.3245 8.78583 49.6838 -1002.22 GPRESSAVG: 3062700 629.89 -80.1577 -6.46153 -89.699 514.624 58.8986 4.06244 58.7688 -1004.3 ENERGY: 3062700 6419.8790 12233.5912 5044.8373 246.6062 -113718.0499 1265.5838 3.3807 0.0000 35525.0028 -52979.1688 311.2480 -88504.1716 -52797.6849 309.7514 -12224.9491 -184.6011 455423.6780 45.9390 46.7384 SMD 3062800 -22.4904 -5.53713 -24.4335 0 0 -56.7263 PRESSURE: 3062800 -11625.4 -184.83 -74.6516 -184.83 -11932.1 329.651 -48.5327 320.067 -13739.9 GPRESSURE: 3062800 549.036 -351.448 144.819 -200.141 352.814 269.919 207.375 135.42 -1576.85 PRESSAVG: 3062800 666.203 -51.3228 -100.75 -51.3228 480.697 92.5896 -76.0105 83.7718 -1132.37 GPRESSAVG: 3062800 661.898 -63.4493 -110.037 -55.1436 490.325 111.385 -66.6969 80.0516 -1130.38 ENERGY: 3062800 6369.8623 12263.7369 4992.5484 235.1684 -113414.4470 1281.2768 2.7714 0.0000 35214.1318 -53054.9509 308.5243 -88269.0827 -52868.1343 309.6879 -12432.4400 -225.0009 456104.2092 4.8419 7.2801 SMD 3062900 -22.3005 -5.68644 -24.3998 0 0 -59.1437 PRESSURE: 3062900 -12099 -539.36 -337.246 -539.36 -11721.2 50.7789 -314.201 39.8351 -12482.6 GPRESSURE: 3062900 262.605 -361.496 -215.226 -363.218 740.037 -2.54379 -271.164 -127.518 -808.446 PRESSAVG: 3062900 594.806 -65.3647 29.2381 -65.3647 496.184 162.37 54.6505 150.967 -1096.2 GPRESSAVG: 3062900 597.248 -59.3202 31.7952 -68.4878 489.643 148.697 52.6461 151.593 -1093.86 ENERGY: 3062900 6275.4872 12229.1160 5032.7931 246.9157 -113503.7051 1359.5244 2.6001 0.0000 35305.3825 -53051.8861 309.3238 -88357.2686 -52865.4291 309.5973 -12100.9550 64.7319 456904.4281 -1.7349 -2.3220 SMD 3063000 -22.1607 -5.77998 -24.2246 0 0 -71.3824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3063000 -11167.5 -312.469 141.606 -312.469 -11299.5 604.008 163.567 599.903 -12932 GPRESSURE: 3063000 1069.21 -289.824 235.825 -228.049 775.476 304.887 83.6417 421.117 -646.311 PRESSAVG: 3063000 695.229 -99.6042 74.8761 -99.6042 475.718 98.8092 96.7789 92.1495 -1137.9 GPRESSAVG: 3063000 694.205 -104.891 83.229 -105.299 479.585 98.9722 89.1838 89.2863 -1141.26 TIMING: 3063000 CPU: 71258.2, 0.023273/step Wall: 71258.2, 0.023273/step, 18.9869 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3063000 6310.6283 12248.1309 5015.8867 240.1996 -113516.8608 1497.2074 1.6988 0.0000 35140.2473 -53062.8617 307.8770 -88203.1091 -52887.0204 309.0111 -11799.6437 399.4596 456076.9769 11.0141 10.8439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3063000 WRITING COORDINATES TO DCD FILE AT STEP 3063000 WRITING COORDINATES TO RESTART FILE AT STEP 3063000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3063000 FINISHED WRITING RESTART VELOCITIES SMD 3063100 -22.3414 -5.70177 -24.8821 0 0 -25.769 PRESSURE: 3063100 -12263.2 -367.346 171.898 -367.346 -12112.8 440.342 179.307 435.693 -13782 GPRESSURE: 3063100 74.2968 -250.469 96.0867 -62.9226 87.4458 82.5887 37.4785 119.535 -1646.61 PRESSAVG: 3063100 616.136 -101.925 139.929 -101.925 422.095 110.554 154.88 106.991 -1069.41 GPRESSAVG: 3063100 615.225 -100.672 125.573 -90.3825 420.599 111.56 160.098 111.306 -1066.97 ENERGY: 3063100 6386.2886 12164.7375 5012.1686 228.1019 -113289.6462 1113.6080 1.3658 0.0000 35314.9715 -53068.4044 309.4078 -88383.3759 -52882.1266 309.1170 -12719.3366 -494.9574 457021.5571 -10.3936 -10.3826 SMD 3063200 -22.075 -5.72736 -24.8299 0 0 -29.4668 PRESSURE: 3063200 -11435.9 -290.965 233.912 -290.965 -11357.3 160.237 244.25 158.396 -13622 GPRESSURE: 3063200 927.617 -96.1662 144.899 -97.1764 783.975 47.7469 181.073 -64.2576 -1187.39 PRESSAVG: 3063200 611.907 -95.6817 102.603 -95.6817 545.284 169.649 109.923 168.413 -1093.86 GPRESSAVG: 3063200 608.463 -95.536 100.829 -88.9248 555.738 170.394 109.887 174.55 -1097.95 ENERGY: 3063200 6252.0692 12350.5081 5068.5909 263.2497 -113618.7545 1295.1800 1.9682 0.0000 35230.2255 -53156.9630 308.6653 -88387.1885 -52968.3201 308.8687 -12138.3738 174.7354 456697.4400 21.1103 22.0851 SMD 3063300 -22.0586 -5.26299 -24.0738 0 0 -82.0678 PRESSURE: 3063300 -11974.1 -208.696 355.567 -208.696 -11730.4 327.345 360.587 327.014 -12960.8 GPRESSURE: 3063300 400.264 -6.1151 247.732 -103.958 699.052 379.561 136.225 205.663 -969 PRESSAVG: 3063300 566.656 -78.6286 157.946 -78.6286 601.875 137.355 166.974 137.843 -1209.47 GPRESSAVG: 3063300 567.027 -72.863 159.114 -90.8267 587.001 144.037 171.918 135.299 -1201.35 ENERGY: 3063300 6289.8756 12315.0697 5027.8177 234.1337 -113180.0441 1133.5363 2.1650 0.0000 35011.2448 -53166.2013 306.7468 -88177.4461 -52973.4115 308.4255 -12221.7794 43.4386 456527.1047 -13.6470 -15.7733 SMD 3063400 -22.4178 -4.43987 -23.7996 0 0 -101.186 PRESSURE: 3063400 -11706.8 -27.2632 129.91 -27.2632 -11433.2 153.827 140.971 143.859 -13342.3 GPRESSURE: 3063400 648.237 -10.8334 231.504 -57.224 888.527 -11.8771 215.781 74.4933 -1361.09 PRESSAVG: 3063400 620.901 -96.3126 90.5129 -96.3126 573.959 260.428 97.2054 252.745 -1137 GPRESSAVG: 3063400 626.687 -111.284 98.8972 -97.1333 570.404 250.89 91.0333 254.155 -1144.47 ENERGY: 3063400 6341.2905 12206.5483 5028.0704 233.6227 -113621.4183 1389.3896 3.1068 0.0000 35363.5489 -53055.8410 309.8334 -88419.3899 -52872.4901 308.6704 -12160.7535 58.5564 456648.6704 19.2875 17.5417 SMD 3063500 -22.3591 -4.20159 -23.7916 0 0 -101.812 PRESSURE: 3063500 -11308.2 -288.764 243.335 -288.764 -11185.3 269.001 250.883 251.153 -13475.8 GPRESSURE: 3063500 876.524 -58.917 77.947 97.6558 685.627 233.201 169.066 15.3892 -1389.37 PRESSAVG: 3063500 638.485 -36.4201 144.961 -36.4201 532.211 152.549 153.232 137.704 -1149.97 GPRESSAVG: 3063500 633.277 -26.7814 141.084 -30.1071 536.466 158.51 154.744 130.203 -1153.66 ENERGY: 3063500 6342.0446 12270.2587 5028.5084 237.6241 -113733.2386 1435.5382 2.5141 0.0000 35454.4378 -52962.3127 310.6297 -88416.7505 -52780.7178 309.5432 -11989.7577 57.5921 455768.5094 6.9075 5.3600 SMD 3063600 -22.5853 -4.72078 -23.7832 0 0 -102.47 PRESSURE: 3063600 -11764.4 -199.221 214.952 -199.221 -11561.6 -183.959 234.996 -200.509 -13417.7 GPRESSURE: 3063600 569.521 -102.409 148.723 -103.476 705.273 -199.773 275.569 -85.1805 -1280.23 PRESSAVG: 3063600 637.739 20.1941 93.629 20.1941 553.766 27.9085 105.644 10.4159 -1247.09 GPRESSAVG: 3063600 641.655 20.2629 101.042 19.3085 559.335 21.7562 102.699 8.53043 -1241.51 ENERGY: 3063600 6430.4520 12097.3272 5092.6975 217.2716 -113514.4843 1340.6988 2.2917 0.0000 35386.5949 -52947.1508 310.0353 -88333.7456 -52764.8548 309.6146 -12247.8961 -1.8128 455075.3387 -18.5292 -13.5079 SMD 3063700 -22.9105 -5.55331 -24.0082 0 0 -86.9051 PRESSURE: 3063700 -11018.7 59.5407 291.859 59.5407 -11628 -63.1142 305.536 -79.8673 -13327.1 GPRESSURE: 3063700 1349.71 8.80166 315.601 -49.3757 822.935 3.74009 225.27 -20.3461 -1044 PRESSAVG: 3063700 761.74 -65.6583 14.9118 -65.6583 622.718 82.7276 32.8931 65.9031 -1273.73 GPRESSAVG: 3063700 763.083 -66.9055 12.0229 -81.1792 627.897 84.6777 42.1246 81.7739 -1272.2 ENERGY: 3063700 6351.6806 12100.1609 5035.9843 237.3102 -113547.0355 1342.1201 2.9090 0.0000 35448.3509 -53028.5195 310.5764 -88476.8704 -52841.9086 309.6739 -11991.2802 376.2157 454689.2042 36.9081 39.5927 SMD 3063800 -22.6476 -5.33776 -23.9101 0 0 -93.7906 PRESSURE: 3063800 -11867.7 173.425 -12.7403 173.425 -11565.9 185.235 5.52188 163.86 -13508.7 GPRESSURE: 3063800 371.374 -70.4011 97.8614 -14.8469 791.822 364.055 255.608 281.12 -1398.16 PRESSAVG: 3063800 600.721 -45.4944 147.455 -45.4944 665.429 73.4569 163.499 55.5183 -1281.83 GPRESSAVG: 3063800 600.263 -46.9674 138.47 -39.4585 651.919 80.7333 160.697 59.824 -1285.38 ENERGY: 3063800 6336.1785 12295.4829 5065.4305 249.3257 -113328.3895 1211.0920 3.1254 0.0000 35144.4730 -53023.2816 307.9140 -88167.7546 -52841.4145 309.3023 -12314.1202 -78.3199 456169.4537 -5.2250 -11.0670 SMD 3063900 -22.3997 -5.26195 -23.6582 0 0 -111.36 PRESSURE: 3063900 -11576.2 -34.6633 -325.85 -34.6633 -11234.1 8.9271 -314.972 -11.3601 -13249.4 GPRESSURE: 3063900 865.238 36.8185 -86.8968 -92.5868 748.097 132.759 -103.864 170.28 -905.221 PRESSAVG: 3063900 597.742 -142.014 29.8615 -142.014 585.198 128.793 42.1197 109.607 -1191.15 GPRESSAVG: 3063900 596.273 -147.985 35.4665 -142.784 587.085 125.504 47.0208 99.8728 -1191.37 ENERGY: 3063900 6381.1545 12184.6501 5050.1126 218.6065 -113528.3230 1362.1929 2.5178 0.0000 35198.5189 -53130.5697 308.3875 -88329.0886 -52948.4356 308.3035 -12019.9067 236.0382 456381.4630 -2.7353 -2.6702 SMD 3064000 -22.6509 -5.49945 -23.8537 0 0 -97.8461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3064000 -12103 -40.2611 187.699 -40.2611 -11459.9 103.541 198.475 88.2112 -13977.5 GPRESSURE: 3064000 244.92 -252.046 191.015 -188.105 262.703 104.351 235.273 42.0739 -1859.07 PRESSAVG: 3064000 716.635 -187.293 151.862 -187.293 684.585 111.729 161.604 93.5824 -1283.6 GPRESSAVG: 3064000 712.882 -176.906 155.294 -180.804 680.363 102.39 158.741 95.3818 -1284.45 TIMING: 3064000 CPU: 71281.5, 0.023276/step Wall: 71281.5, 0.023276/step, 18.9829 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3064000 6353.2999 12182.4836 5056.0542 255.9081 -113438.9716 1097.0810 2.0055 0.0000 35451.2394 -53040.8998 310.6017 -88492.1392 -52855.4653 307.8953 -12513.4841 -450.4836 458486.0904 39.2069 36.2635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3064000 WRITING COORDINATES TO DCD FILE AT STEP 3064000 WRITING COORDINATES TO RESTART FILE AT STEP 3064000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3064000 FINISHED WRITING RESTART VELOCITIES SMD 3064100 -22.6868 -5.53235 -23.7101 0 0 -107.893 PRESSURE: 3064100 -11666 -288.457 361.042 -288.457 -10976.9 53.9747 362.554 29.9622 -13232.6 GPRESSURE: 3064100 736.657 -292.529 277.567 -274.919 1090.5 10.1485 376.414 57.7954 -1131.42 PRESSAVG: 3064100 634.972 -24.659 92.6045 -24.659 585.579 20.6774 101.744 0.250231 -1268.38 GPRESSAVG: 3064100 630.443 -20.1494 89.959 -27.6188 589.292 26.6326 96.3852 -4.80403 -1269.19 ENERGY: 3064100 6459.4185 12375.9983 5040.2900 246.3240 -113658.2283 1326.5454 2.7691 0.0000 35274.7980 -52932.0851 309.0558 -88206.8832 -52747.1109 309.5828 -11958.4760 231.9130 456538.5356 -15.9425 -16.4858 SMD 3064200 -22.7376 -5.13186 -23.4871 0 0 -123.454 PRESSURE: 3064200 -11853.4 17.4521 -95.3572 17.4521 -11331.1 182.814 -74.35 153.294 -13195.9 GPRESSURE: 3064200 424.161 202.394 55.2512 101.875 485.435 45.9564 71.3618 14.8085 -1267.96 PRESSAVG: 3064200 597.569 -126.975 14.4912 -126.975 649.908 66.7117 22.8604 38.4994 -1176.63 GPRESSAVG: 3064200 611.365 -121.951 16.7025 -130.608 651.232 68.8089 21.4857 43.6778 -1181.56 ENERGY: 3064200 6393.9232 12155.0289 4965.2820 237.9280 -113200.2300 1031.6201 4.6075 0.0000 35443.9777 -52967.8627 310.5381 -88411.8404 -52784.9063 309.6403 -12126.7776 -119.4559 456892.6398 23.6139 27.0128 LDB: ============= START OF LOAD BALANCING ============== 71330.5 LDB: ============== END OF LOAD BALANCING =============== 71330.5 SMD 3064300 -23.17 -4.9835 -23.8277 0 0 -99.8656 PRESSURE: 3064300 -11281.9 -216.914 -160.983 -216.914 -11212.2 167.865 -137.467 139.862 -13088.7 GPRESSURE: 3064300 591.707 -98.2446 -60.455 -317.593 772.118 179.808 34.749 18.5964 -1066.32 PRESSAVG: 3064300 579.683 -52.555 -0.481837 -52.555 583.753 56.2644 25.5963 26.9682 -1215.24 GPRESSAVG: 3064300 573.62 -66.8718 -1.88374 -45.7304 592.13 62.616 27.7939 34.4452 -1208.98 ENERGY: 3064300 6342.4701 12185.5444 5026.0614 254.4877 -113691.3172 1573.1563 4.8994 0.0000 35383.4369 -52921.2612 310.0077 -88304.6981 -52730.3089 309.9314 -11860.9099 99.1689 456259.0730 -17.2662 -14.4113 LDB: ============= START OF LOAD BALANCING ============== 71332.8 LDB: TIME 71332.8 LOAD: AVG 1.54359 MAX 1.58741 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26167 LDB: TIME 71332.8 LOAD: AVG 1.54359 MAX 1.58741 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26167 LDB: ============== END OF LOAD BALANCING =============== 71332.8 SMD 3064400 -23.2641 -5.19519 -23.6793 0 0 -110.242 PRESSURE: 3064400 -11502.2 -356.013 401.704 -356.013 -11721.4 -101.098 417.263 -125.563 -13254.3 GPRESSURE: 3064400 809.979 -305.34 379.696 -198.104 436.982 -90.7587 427.747 -102.124 -1002.93 PRESSAVG: 3064400 748.763 -74.545 91.3054 -74.545 550.945 68.6745 109.458 41.6472 -1274.89 GPRESSAVG: 3064400 758.258 -64.2178 89.5051 -75.5295 548.796 64.5095 101.334 28.1264 -1273.57 ENERGY: 3064400 6365.1423 12255.9588 5031.4620 242.0206 -113725.9671 1401.1022 2.3460 0.0000 35409.4938 -53018.4414 310.2360 -88427.9352 -52832.5940 310.0580 -12159.3128 81.3441 455877.1161 8.2733 11.1622 SMD 3064500 -23.062 -5.3676 -24.0747 0 0 -82.8404 PRESSURE: 3064500 -11813.3 -304.899 385.258 -304.899 -11921.3 197.004 393.094 162.434 -14048.9 GPRESSURE: 3064500 554.841 -349.556 216.136 -214.138 489.234 -31.2425 331.576 -52.2704 -1700.61 PRESSAVG: 3064500 755.143 -91.9798 43.4484 -91.9798 530.467 133.944 56.2656 105.536 -1349.86 GPRESSAVG: 3064500 750.726 -98.6264 43.9264 -96.5115 527.161 131.386 64.8789 104.015 -1343.62 ENERGY: 3064500 6411.0350 12171.1386 5053.7153 255.2316 -113353.8312 1267.5820 2.9026 0.0000 35183.2688 -53008.9572 308.2539 -88192.2260 -52828.4799 309.7403 -12594.5246 -218.8452 456532.4575 -21.4173 -21.9120 SMD 3064600 -22.7693 -5.35515 -24.214 0 0 -73.2338 PRESSURE: 3064600 -11571.4 -17.3094 122.347 -17.3094 -11881.6 384.762 128.285 344.422 -12803.6 GPRESSURE: 3064600 798.711 -46.5883 229.566 -75.4813 639.072 137.421 185.455 -9.14837 -494.47 PRESSAVG: 3064600 709.36 -76.8475 -20.9039 -76.8475 590.894 46.181 -11.627 8.68663 -1226.48 GPRESSAVG: 3064600 704.267 -74.9972 -10.0058 -74.9524 589.753 50.2174 -17.8643 12.194 -1224.23 ENERGY: 3064600 6374.2889 12174.2016 5063.5059 244.8012 -113507.1863 1434.5363 5.2951 0.0000 35314.9492 -52895.6081 309.4076 -88210.5573 -52707.8165 309.4068 -12085.5265 314.4377 456428.9463 24.5913 23.2649 SMD 3064700 -22.5803 -5.64695 -24.1432 0 0 -78.2169 PRESSURE: 3064700 -11383.1 -9.47386 -352.453 -9.47386 -12341.9 359.549 -353.756 319.238 -13180 GPRESSURE: 3064700 674.908 -45.6542 -396.093 38.1714 124.381 147.132 -53.2047 114.321 -1127.05 PRESSAVG: 3064700 681.339 25.0649 26.9244 25.0649 473.36 101.441 29.7865 60.6191 -1143.41 GPRESSAVG: 3064700 675.822 30.3431 19.6622 26.9021 462.856 104.39 30.5296 59.4002 -1148.44 ENERGY: 3064700 6360.3381 12192.4889 5022.7882 254.2505 -113001.3150 1043.1342 5.7201 0.0000 35240.8555 -52881.7394 308.7585 -88122.5949 -52692.8521 310.0413 -12301.6970 -109.2526 456820.6568 3.7637 -3.2539 SMD 3064800 -22.3264 -5.10556 -23.7537 0 0 -105.349 PRESSURE: 3064800 -11970.6 -211.742 -71.764 -211.742 -12060.1 396.24 -74.3204 363.102 -13919 GPRESSURE: 3064800 249.551 -102.494 80.2029 -63.0017 85.2361 365.586 107.229 160.237 -1706.71 PRESSAVG: 3064800 681.467 -44.4748 -14.6551 -44.4748 561.316 113.081 -16.9495 76.7237 -1230.92 GPRESSAVG: 3064800 684.322 -49.0669 -17.5799 -45.4845 567.084 116.19 0.329421 78.0612 -1230.48 ENERGY: 3064800 6476.7788 12226.4460 4977.0643 242.4314 -113024.4640 1001.9734 4.5766 0.0000 35231.7609 -52863.4326 308.6788 -88095.1935 -52679.4155 308.9260 -12649.9137 -457.3066 457402.2156 3.9541 6.9751 SMD 3064900 -22.6411 -4.83752 -23.8186 0 0 -100.915 PRESSURE: 3064900 -11446.8 -40.32 -170.121 -40.32 -11834.6 291.591 -159.573 270.282 -13438.9 GPRESSURE: 3064900 750.416 118.044 -90.7732 69.5401 196.148 109.437 -7.75514 273.285 -1466.29 PRESSAVG: 3064900 722.295 -7.7185 78.8619 -7.7185 435.899 69.3946 79.4656 45.4676 -1190.2 GPRESSAVG: 3064900 724.208 -7.23763 76.892 -14.0643 443.186 65.1661 57.8738 37.5625 -1191.76 ENERGY: 3064900 6320.5436 12275.6191 5038.2881 243.5872 -113283.0065 1319.3226 3.0183 0.0000 35225.1531 -52857.4744 308.6209 -88082.6275 -52674.6015 309.8540 -12240.0964 -173.2415 455987.7025 -10.6688 -8.1224 SMD 3065000 -22.536 -5.20602 -23.993 0 0 -88.8648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3065000 -11662.5 -130.907 -350.233 -130.907 -11132.2 178.19 -349.558 153.999 -13459.3 GPRESSURE: 3065000 621.925 21.2059 22.0425 101.129 901.493 108.664 -128.963 16.0764 -1225.64 PRESSAVG: 3065000 680.266 -59.3766 -74.3966 -59.3766 495.991 30.0456 -67.8935 9.34374 -1213.29 GPRESSAVG: 3065000 685.693 -67.2036 -79.4718 -58.6311 492.686 36.0289 -65.1087 28.1839 -1217.79 TIMING: 3065000 CPU: 71304.7, 0.0231738/step Wall: 71304.7, 0.0231738/step, 18.8931 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3065000 6311.9519 12219.0155 5081.0499 244.3367 -113500.5618 1389.1229 1.9280 0.0000 35374.1134 -52879.0434 309.9260 -88253.1568 -52686.6121 309.7538 -12084.6599 99.2588 456180.8937 -12.3430 -13.1365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3065000 WRITING COORDINATES TO DCD FILE AT STEP 3065000 WRITING COORDINATES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART VELOCITIES SMD 3065100 -22.0205 -6.09586 -24.0135 0 0 -87.5056 PRESSURE: 3065100 -11443.7 -67.3169 -456.107 -67.3169 -12298.9 -14.495 -456.033 -42.4315 -13761.4 GPRESSURE: 3065100 524.82 27.3165 -166.834 14.4536 304.201 61.6888 -339.071 -22.3668 -1601.53 PRESSAVG: 3065100 613.029 43.1772 88.1371 43.1772 522.739 54.5669 84.8107 26.2942 -1198.95 GPRESSAVG: 3065100 611.408 37.4949 96.0677 48.8458 528.454 51.8239 82.2438 10.9818 -1201.05 ENERGY: 3065100 6438.4133 12260.1788 5054.2921 238.0867 -113274.4105 1164.4359 2.8593 0.0000 35297.8588 -52818.2855 309.2579 -88116.1443 -52637.9910 310.6508 -12501.3091 -257.5015 456640.0655 -21.0602 -20.3947 SMD 3065200 -21.8688 -5.30868 -24.322 0 0 -66.1419 PRESSURE: 3065200 -11550.4 -89.052 112.523 -89.052 -11708.6 294.07 120.968 261.453 -13174 GPRESSURE: 3065200 549.425 -168.596 -58.7854 -174.476 664.255 486.29 77.4951 483.759 -1271.02 PRESSAVG: 3065200 746.331 -97.2503 -33.2442 -97.2503 526.075 56.4799 -26.4224 25.6033 -1169.86 GPRESSAVG: 3065200 739.516 -85.7522 -35.4674 -103.144 531.882 50.7399 -16.9404 40.0316 -1165.73 ENERGY: 3065200 6326.2698 12305.9268 4996.1610 253.3715 -113416.2034 1383.8182 3.1445 0.0000 35291.2236 -52856.2879 309.1998 -88147.5115 -52667.2233 310.7857 -12144.3581 -19.1118 455289.0887 34.1807 35.2216 SMD 3065300 -21.9443 -5.52824 -24.2353 0 0 -72.234 PRESSURE: 3065300 -11868.7 130.596 102.938 130.596 -11909.8 54.0759 116.031 21.094 -12887 GPRESSURE: 3065300 764.861 106.466 133.523 131.757 373.421 60.0104 36.7288 171.133 -886.118 PRESSAVG: 3065300 649.561 46.3685 77.515 46.3685 458.145 117.395 88.2416 84.1973 -1209.17 GPRESSAVG: 3065300 654.936 41.5153 79.7347 47.3123 446.795 114.405 91.2323 77.0428 -1203.68 ENERGY: 3065300 6326.8639 12161.2368 5063.1535 243.9059 -113172.6510 1040.7360 3.0663 0.0000 35495.1399 -52838.5487 310.9863 -88333.6886 -52646.3057 309.8672 -12221.8417 84.0547 454915.2677 -33.8201 -33.9833 SMD 3065400 -22.4337 -6.42253 -24.9591 0 0 -22.0185 PRESSURE: 3065400 -11726.1 166.605 -159.016 166.605 -11763.8 251.346 -144.304 220.044 -13779.1 GPRESSURE: 3065400 812.389 56.2682 -104.317 -43.3241 752.683 187.918 -96.6651 153.868 -1465.2 PRESSAVG: 3065400 776.588 35.2086 -80.9224 35.2086 573.426 141.402 -70.1827 106.911 -1207.53 GPRESSAVG: 3065400 774.612 38.4155 -89.5298 30.618 566.921 150.164 -68.1942 97.9801 -1210.4 ENERGY: 3065400 6439.4954 12407.1628 4995.2177 244.5085 -113101.8968 1066.3510 4.2970 0.0000 35165.2663 -52779.5982 308.0962 -87944.8645 -52594.3191 309.8739 -12422.9761 33.2918 454719.0830 47.4951 43.7125 SMD 3065500 -22.6627 -6.08923 -25.0413 0 0 -16.3787 PRESSURE: 3065500 -11197 -0.218783 -23.4854 -0.218783 -11629.6 -200.155 -21.2674 -222.088 -13582.3 GPRESSURE: 3065500 941.174 -59.8267 22.4967 -122.003 568.236 -9.88442 82.6444 -222.161 -1248.2 PRESSAVG: 3065500 805.158 -42.2228 -30.9102 -42.2228 573.216 175.644 -16.6975 150.952 -1309.03 GPRESSAVG: 3065500 796.155 -41.6173 -21.2671 -34.7529 574.406 176.996 -12.4974 159.668 -1306.41 ENERGY: 3065500 6504.1978 12170.3841 5027.6877 262.5299 -113449.4336 1273.4399 5.4902 0.0000 35356.1588 -52849.5452 309.7687 -88205.7040 -52666.3619 310.5425 -12136.2729 87.0691 454535.3988 23.1159 21.3834 SMD 3065600 -22.9319 -6.05436 -24.8576 0 0 -29.2074 PRESSURE: 3065600 -11268.8 84.601 195.512 84.601 -11552.2 92.6799 196.116 67.6152 -12797.9 GPRESSURE: 3065600 540.597 142.85 13.6336 146.981 327.824 30.5484 28.3294 128.856 -851.257 PRESSAVG: 3065600 706.293 -80.4252 28.8982 -80.4252 489.112 154.923 29.5354 133.661 -1178.87 GPRESSAVG: 3065600 715.178 -83.5995 8.88184 -79.4286 497.154 143.762 27.3162 138.522 -1186.44 ENERGY: 3065600 6329.9540 12288.7477 5023.8469 262.6011 -113164.0171 1185.1833 5.2227 0.0000 35213.6067 -52854.8548 308.5197 -88068.4614 -52668.8190 309.9899 -11872.9520 5.7213 456162.9480 5.5124 8.6295 SMD 3065700 -23.0839 -6.02882 -24.7185 0 0 -38.9443 PRESSURE: 3065700 -11794.2 298.082 -115.039 298.082 -12092.2 103.152 -107.393 85.1969 -14146.5 GPRESSURE: 3065700 365.898 23.2255 -149.851 92.5872 164.673 145.96 122.871 171.814 -1512.22 PRESSAVG: 3065700 721.071 9.77609 -63.695 9.77609 518.787 230.058 -61.7361 207.348 -1116.98 GPRESSAVG: 3065700 728.369 3.85692 -44.5594 6.78472 519.358 231.483 -63.3972 190.756 -1111.39 ENERGY: 3065700 6416.2526 12119.3678 5057.5696 241.7756 -113252.7079 1075.5232 4.1863 0.0000 35338.0966 -52999.9362 309.6104 -88338.0328 -52822.2199 309.2649 -12677.6306 -327.2176 456405.1566 40.9607 45.4460 SMD 3065800 -23.0112 -6.2007 -24.4544 0 0 -57.3634 PRESSURE: 3065800 -11303.1 -129.375 -21.6708 -129.375 -11447 44.3499 -25.3592 24.671 -13297.3 GPRESSURE: 3065800 849.865 -68.4348 58.0284 -122.598 827.17 -111.877 -35.2185 134.789 -959.235 PRESSAVG: 3065800 683.846 -89.5419 11.2488 -89.5419 407.574 308.602 11.9472 291.587 -1250.01 GPRESSAVG: 3065800 680.004 -78.9473 12.2287 -89.9525 394.533 303.012 12.9844 298.497 -1250.79 ENERGY: 3065800 6362.6720 12361.7395 4998.9355 251.7657 -113676.8542 1483.1702 2.6162 0.0000 35193.7922 -53022.1629 308.3461 -88215.9551 -52834.6825 309.3326 -12015.8044 239.2670 455284.9206 -52.8624 -58.7501 SMD 3065900 -22.8898 -5.35851 -24.5419 0 0 -51.3534 PRESSURE: 3065900 -11409.2 -348.397 227.047 -348.397 -11667.9 518.755 223.393 503.365 -12915.6 GPRESSURE: 3065900 718.823 -123.529 171.478 -238.325 142.56 486.039 206.328 457.326 -968.407 PRESSAVG: 3065900 824.308 -55.7807 81.5607 -55.7807 494.672 171.435 76.4244 156.646 -1248.7 GPRESSAVG: 3065900 814.439 -56.5345 75.4887 -53.3586 503.926 182.348 66.8919 161.849 -1252.67 ENERGY: 3065900 6491.8979 12297.9470 5061.7856 241.6242 -113498.7070 1279.4876 2.6968 0.0000 35161.6034 -52961.6643 308.0641 -88123.2678 -52784.8577 309.6330 -11997.5709 -35.6745 456047.5444 23.4251 21.8975 SMD 3066000 -22.5388 -5.02677 -24.4377 0 0 -58.659 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3066000 -11738.3 -164.531 -47.7943 -164.531 -11467.3 317.074 -41.4348 304.045 -12883.1 GPRESSURE: 3066000 640.835 -111.534 97.5991 152.203 593.729 182.374 44.3681 262.315 -985.795 PRESSAVG: 3066000 735.649 10.0683 88.7258 10.0683 421.347 194.594 92.3792 178.397 -1119.86 GPRESSAVG: 3066000 742.442 7.07572 87.9777 15.3983 426.996 183.763 100.708 178.614 -1123.24 TIMING: 3066000 CPU: 71328, 0.0233031/step Wall: 71328, 0.0233031/step, 18.992 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3066000 6268.5507 12232.2750 5079.5140 260.4939 -113389.1859 1180.6689 2.2149 0.0000 35492.7413 -52872.7272 310.9653 -88365.4685 -52686.8251 310.1464 -12029.5754 82.9229 456131.5725 12.3799 15.3986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3066000 WRITING COORDINATES TO DCD FILE AT STEP 3066000 WRITING COORDINATES TO RESTART FILE AT STEP 3066000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3066000 FINISHED WRITING RESTART VELOCITIES SMD 3066100 -22.4121 -5.50329 -23.928 0 0 -94.1457 PRESSURE: 3066100 -11728.5 88.0384 194.978 88.0384 -11623.5 70.1333 194.191 60.2707 -13749.2 GPRESSURE: 3066100 580.972 -210.407 334.621 -129.148 333.052 60.3495 144.732 149.07 -1673.73 PRESSAVG: 3066100 668.878 -30.5595 139.721 -30.5595 614.512 124.713 142.993 112.71 -1254.49 GPRESSAVG: 3066100 678.784 -32.5473 145.048 -43.5345 602.289 136.051 131.125 113.468 -1251.41 ENERGY: 3066100 6368.1063 12244.0539 5068.0007 242.2006 -113368.2822 1196.5321 2.1643 0.0000 35290.6444 -52956.5799 309.1947 -88247.2243 -52770.8391 309.8116 -12367.0939 -253.2349 455802.4163 9.6330 9.8875 SMD 3066200 -22.7368 -5.39183 -24.2011 0 0 -75.2358 PRESSURE: 3066200 -11260 -6.39276 -195.763 -6.39276 -11348 20.5219 -194.806 12.4205 -13263.2 GPRESSURE: 3066200 988.342 -20.4867 -135.231 163.53 902.482 -99.7496 -101.323 -96.9542 -1258.33 PRESSAVG: 3066200 744.416 65.3807 -9.79331 65.3807 558.358 182.138 -12.0263 171.014 -1276.13 GPRESSAVG: 3066200 735.793 73.0629 -10.8992 75.3708 562.15 174.588 -11.8127 174.808 -1278.38 ENERGY: 3066200 6416.3711 12334.3542 5044.3795 240.4581 -113319.2537 1172.7897 1.5675 0.0000 35140.1207 -52969.2129 307.8759 -88109.3336 -52791.3636 310.6486 -11957.0738 210.8302 456087.6116 8.8825 6.5222 SMD 3066300 -22.8129 -5.34821 -23.785 0 0 -104.218 PRESSURE: 3066300 -11102.8 130.106 134.298 130.106 -12111.3 219.303 151.688 205.704 -13791.5 GPRESSURE: 3066300 1005.35 -14.1038 106.155 14.4975 279.478 121.138 80.2384 247.039 -1619.54 PRESSAVG: 3066300 759.41 128.532 34.6207 128.532 538.612 170.882 46.5138 162.56 -1315.72 GPRESSAVG: 3066300 751.264 132.733 34.4566 125.608 545.906 168.329 47.7971 156.388 -1311.17 ENERGY: 3066300 6343.4602 12405.0670 5029.0088 256.7861 -113263.4676 1065.8491 3.0117 0.0000 35119.9870 -53040.2977 307.6995 -88160.2847 -52851.1404 309.3080 -12335.1918 -111.5681 456018.8272 -5.9000 -4.6678 SMD 3066400 -22.7003 -4.87436 -24.128 0 0 -80.4537 PRESSURE: 3066400 -11830.6 166.622 -505.653 166.622 -11976.5 -304.143 -498.171 -325.155 -13295.8 GPRESSURE: 3066400 508.313 -19.6954 -451.831 121.237 418.231 -231.794 -171.32 -227.986 -1252.46 PRESSAVG: 3066400 767.49 82.4047 -95.7764 82.4047 495.948 100.73 -85.7766 84.2499 -1269.26 GPRESSAVG: 3066400 777.302 74.4667 -103.591 87.0149 491.106 99.745 -70.7114 84.9296 -1272.84 ENERGY: 3066400 6273.4925 12335.9742 4985.9855 249.2248 -113356.3844 1039.7034 1.7195 0.0000 35426.1194 -53044.1651 310.3816 -88470.2845 -52856.9313 309.2245 -12367.6287 -108.6394 456487.2604 -1.9396 -1.4767 SMD 3066500 -22.7338 -5.37024 -23.8332 0 0 -101.009 PRESSURE: 3066500 -11001.7 86.1393 -64.8244 86.1393 -11716.2 30.5992 -54.7453 16.3474 -12680.6 GPRESSURE: 3066500 1251.47 38.0983 -86.222 85.552 901.922 134.818 257.617 -38.3131 -816.531 PRESSAVG: 3066500 826.847 9.66708 -55.1222 9.66708 423.789 223.937 -44.043 204.608 -1225.62 GPRESSAVG: 3066500 822.029 12.4454 -47.2074 13.4531 418.26 232.948 -55.9719 208.389 -1225.3 ENERGY: 3066500 6335.5115 12357.1155 5029.1501 258.2505 -113522.4173 1384.2636 2.4731 0.0000 35059.8985 -53095.7544 307.1730 -88155.6529 -52914.7755 308.6974 -11799.4870 445.6213 456719.5853 8.3382 4.9976 SMD 3066600 -22.4445 -5.1507 -24.3098 0 0 -67.9669 PRESSURE: 3066600 -12386.3 531.97 -308.336 531.97 -12429.8 594.786 -301.48 583.727 -13674 GPRESSURE: 3066600 -4.68555 414.465 -122.552 312.654 -200.54 359.113 -100.762 494.506 -1646.5 PRESSAVG: 3066600 773.215 51.5507 -143.852 51.5507 412.637 231.232 -137.572 218.007 -1244.05 GPRESSAVG: 3066600 781.069 63.9688 -139.2 46.3222 404.121 229.757 -139.879 202.298 -1237.05 ENERGY: 3066600 6410.1783 12125.7273 4989.4770 230.2464 -113218.3167 1012.7076 3.3137 0.0000 35316.4513 -53130.2150 309.4208 -88446.6664 -52949.2169 308.0405 -12830.0457 -617.2411 457092.9433 -19.3983 -17.2853 SMD 3066700 -22.3201 -4.99702 -24.2973 0 0 -68.9 PRESSURE: 3066700 -11368.9 353.54 -533.536 353.54 -12161.7 255.894 -523.49 239.974 -13211.4 GPRESSURE: 3066700 806.702 302.3 -176.879 314.867 405.957 228.244 -127.55 355.335 -1249.34 PRESSAVG: 3066700 686.951 67.3938 -76.4384 67.3938 330.984 134.912 -68.3184 121.796 -1055.04 GPRESSAVG: 3066700 684.562 56.6271 -79.8229 63.6677 341.565 137.409 -65.4458 130.482 -1057.6 ENERGY: 3066700 6271.5487 12180.6826 5012.6860 234.3528 -113504.4052 1295.9694 2.9323 0.0000 35309.3135 -53196.9200 309.3582 -88506.2334 -53014.9008 308.7328 -12247.3160 -12.2277 456000.5868 -12.3672 -10.4895 SMD 3066800 -22.3108 -4.94034 -24.4716 0 0 -56.8589 PRESSURE: 3066800 -11953.1 -59.389 117.933 -59.389 -12837 -6.8906 113.549 -21.5735 -13752.9 GPRESSURE: 3066800 477.459 65.7845 32.2864 163.189 -360.467 -10.0286 188.209 33.2242 -1596.6 PRESSAVG: 3066800 728.322 3.92572 -64.2501 3.92572 392.516 158.489 -60.0944 142.51 -1104.18 GPRESSAVG: 3066800 721.352 -6.04155 -66.3997 2.62597 394.725 153.016 -51.9218 146.88 -1109.49 ENERGY: 3066800 6325.5604 12172.9934 5031.2446 239.9596 -113271.0347 1010.0605 2.7497 0.0000 35283.9722 -53204.4942 309.1362 -88488.4665 -53019.3545 308.4987 -12847.6704 -493.2033 456398.3289 5.5514 2.1950 SMD 3066900 -22.2984 -5.09951 -24.65 0 0 -44.5393 PRESSURE: 3066900 -12103.9 -8.01741 -594.322 -8.01741 -12118.8 77.5316 -603.307 59.7598 -13028.6 GPRESSURE: 3066900 523.85 98.2762 -387.909 87.9495 448.321 157.086 -259.581 163.157 -749.728 PRESSAVG: 3066900 761.645 -10.0576 -102.211 -10.0576 397.477 61.0951 -108.173 45.1047 -1115.71 GPRESSAVG: 3066900 763.403 6.88369 -105.179 -12.3937 391.702 57.5701 -108.098 45.0337 -1110.55 ENERGY: 3066900 6307.4034 12208.2391 5072.8198 236.6058 -113574.1243 1299.1352 2.0166 0.0000 35123.2882 -53324.6162 307.7284 -88447.9044 -53136.8506 308.0553 -12417.1020 74.1478 455754.7794 14.4721 14.8525 SMD 3067000 -22.2489 -5.14458 -24.1686 0 0 -78.0514 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3067000 -11431 54.3097 -401.094 54.3097 -11274 -11.543 -408.966 -22.7236 -12388.5 GPRESSURE: 3067000 1003.16 146.772 -58.1246 -29.4121 1212.81 66.9511 -114.262 25.5347 -628.469 PRESSAVG: 3067000 673.315 47.7074 -79.4211 47.7074 514.8 73.2186 -91.353 57.3496 -1124.32 GPRESSAVG: 3067000 676.766 41.7334 -76.022 56.8101 507.788 90.2015 -89.8942 51.4272 -1129.24 TIMING: 3067000 CPU: 71351.3, 0.0232906/step Wall: 71351.3, 0.0232906/step, 18.9754 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3067000 6391.2730 12275.0677 5056.2111 243.1475 -113704.6098 1389.9162 3.5125 0.0000 35142.6491 -53202.8327 307.8980 -88345.4818 -53019.0547 307.9948 -11697.8396 529.1663 454398.0982 21.2634 18.4389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3067000 WRITING COORDINATES TO DCD FILE AT STEP 3067000 WRITING COORDINATES TO RESTART FILE AT STEP 3067000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3067000 FINISHED WRITING RESTART VELOCITIES SMD 3067100 -22.4502 -5.00647 -24.0376 0 0 -87.2266 PRESSURE: 3067100 -11930.7 14.0164 -296.124 14.0164 -11925.1 162.543 -304.625 150.613 -13255.4 GPRESSURE: 3067100 357.041 44.1926 -54.7802 10.9241 391.976 -23.5671 -148.23 -208.294 -1256.58 PRESSAVG: 3067100 649.936 -1.80785 -117.341 -1.80785 558.524 200.119 -128.24 187.724 -1146 GPRESSAVG: 3067100 642.432 -7.2638 -114.857 -9.24518 568.817 177.163 -125.425 197.421 -1150.3 ENERGY: 3067100 6369.6503 12219.6428 5035.3130 253.2207 -113439.5603 1047.6961 2.6937 0.0000 35169.5324 -53341.8112 308.1336 -88511.3436 -53150.1506 308.2039 -12370.3996 -169.1864 454147.5263 20.8189 20.3146 SMD 3067200 -22.7508 -5.44009 -23.855 0 0 -99.9803 PRESSURE: 3067200 -11158.8 51.8264 -132.41 51.8264 -11614.4 597.243 -141.976 589.086 -13123.7 GPRESSURE: 3067200 692.287 180.582 -44.6022 94.1915 545.887 492.867 -18.8814 294.227 -1058.74 PRESSAVG: 3067200 742.41 42.9626 -87.0874 42.9626 345.398 215.673 -94.6464 206.609 -1079.59 GPRESSAVG: 3067200 743.853 36.7726 -93.5602 52.3252 345.699 221.419 -107.198 187.511 -1069.96 ENERGY: 3067200 6280.0042 12170.1284 5046.5489 265.0767 -113358.2964 1197.2551 2.3845 0.0000 35043.9100 -53352.9885 307.0329 -88396.8985 -53173.7373 308.1223 -11965.6518 59.8118 454165.8714 2.7404 6.5297 SMD 3067300 -22.2852 -5.11355 -24.0421 0 0 -87.0489 PRESSURE: 3067300 -11797.8 -21.9476 -277.889 -21.9476 -11079.3 445.182 -282.945 437.841 -12960.6 GPRESSURE: 3067300 431.063 -49.2712 -108.502 -62.5497 932.011 298.684 -148.971 200.346 -1107.63 PRESSAVG: 3067300 658.937 -125.737 -103.251 -125.737 494.55 287.05 -112.206 280.442 -1159.37 GPRESSAVG: 3067300 662.62 -120.364 -96.8899 -129.739 488.159 292.652 -112.304 293.995 -1155.52 ENERGY: 3067300 6408.2208 12181.9030 5068.2452 253.2989 -113650.0865 1432.3870 2.8175 0.0000 34951.8946 -53351.3195 306.2268 -88303.2141 -53169.6010 308.0359 -11945.9208 85.1464 453539.3154 -1.9597 -1.5790 SMD 3067400 -22.384 -5.60565 -24.3582 0 0 -65.1549 PRESSURE: 3067400 -11476.9 -91.1763 -312.414 -91.1763 -11584 385.64 -311.469 388.256 -12681.6 GPRESSURE: 3067400 914.696 -126.228 -175.585 -59.2613 697.543 -125.018 -202.352 50.9184 -763.196 PRESSAVG: 3067400 638.827 -105.084 -153.5 -105.084 455.387 236.306 -154.722 233.795 -1142.26 GPRESSAVG: 3067400 647.074 -104.171 -149.806 -106.409 465.919 236.172 -158.093 230.379 -1145.53 ENERGY: 3067400 6346.6847 12256.4745 5014.5935 257.6517 -113495.7146 1158.7426 2.9380 0.0000 35103.2114 -53355.4181 307.5525 -88458.6295 -53171.6183 307.3215 -11914.1636 283.0141 454486.7660 -16.0159 -10.8450 SMD 3067500 -22.4349 -5.26684 -24.7138 0 0 -40.519 PRESSURE: 3067500 -11851.1 -168.294 -734.613 -168.294 -12000.7 578.179 -728.893 576.875 -13353.3 GPRESSURE: 3067500 810.474 -298.027 -597.826 -82.1889 634.205 319.42 -470.575 324.985 -1097.88 PRESSAVG: 3067500 652.37 -59.6257 -205.027 -59.6257 569.87 101.374 -202.554 102.211 -1241.62 GPRESSAVG: 3067500 659.546 -49.9825 -207.216 -66.6786 571.649 103.093 -199.978 104.059 -1246.33 ENERGY: 3067500 6275.1683 12276.1287 5053.1591 243.9027 -113677.1846 1219.0682 1.2357 0.0000 35189.2961 -53419.2257 308.3067 -88608.5218 -53221.3469 308.0836 -12401.7220 115.5986 453991.1782 -6.4611 -5.0448 SMD 3067600 -22.0791 -5.01683 -24.3204 0 0 -67.9221 PRESSURE: 3067600 -11845.6 -84.1911 -218.37 -84.1911 -12401.9 117.596 -223.197 123.755 -13354.4 GPRESSURE: 3067600 827.802 -84.1196 -162.138 -241.418 362.766 107.48 -204.336 179.797 -1083.86 PRESSAVG: 3067600 588.198 -122.646 -131.321 -122.646 514.401 152.978 -128.614 154.168 -1088.55 GPRESSAVG: 3067600 578.633 -112.308 -139.84 -114.442 507.8 148.462 -128.62 162.861 -1091.13 ENERGY: 3067600 6421.4619 12298.2967 5024.7345 261.7192 -113340.9146 1151.8417 1.9143 0.0000 34907.1065 -53273.8400 305.8344 -88180.9464 -53088.3386 307.9560 -12533.9994 35.5678 454822.4829 4.6822 -1.5671 SMD 3067700 -21.6723 -4.80571 -24.1692 0 0 -78.4996 PRESSURE: 3067700 -12160.5 -113.906 -328.435 -113.906 -12073.8 256.557 -330.873 263.071 -13558.6 GPRESSURE: 3067700 389.931 -145.201 -20.1389 -141.006 225.23 147.305 -10.3347 50.609 -1338.23 PRESSAVG: 3067700 622.29 2.85255 -198.26 2.85255 476.32 109.543 -198.138 114.57 -1053.36 GPRESSAVG: 3067700 617.453 -13.0986 -202.081 8.6463 477.081 114.856 -187.18 100.952 -1050.76 ENERGY: 3067700 6453.4186 12228.0760 5011.0317 243.5144 -113330.3165 1126.1402 1.5326 0.0000 35017.9778 -53248.6253 306.8057 -88266.6030 -53063.6931 308.4443 -12597.6252 -241.0230 456503.7989 15.0822 14.5926 SMD 3067800 -22.1046 -4.94875 -24.3579 0 0 -65.4538 PRESSURE: 3067800 -11998.1 -138.131 -106.706 -138.131 -11918.1 349.707 -114.721 348.848 -12485.7 GPRESSURE: 3067800 701.545 -38.5982 -112.985 -79.2419 554.804 339.662 -85.6645 237.112 -633.374 PRESSAVG: 3067800 616.49 -16.818 -142.092 -16.818 477.443 141.226 -145.934 144.801 -1147.23 GPRESSAVG: 3067800 619.384 -15.8087 -132.976 -18.5259 478.993 137.935 -158.219 148.036 -1149.59 ENERGY: 3067800 6377.5110 12160.3866 4961.8516 245.4790 -113336.4084 1095.3978 1.0590 0.0000 35245.7629 -53248.9606 308.8015 -88494.7235 -53060.2955 308.3295 -12133.9761 207.6582 456302.5496 -17.7666 -17.0701 SMD 3067900 -22.6221 -5.00453 -24.135 0 0 -81.0129 PRESSURE: 3067900 -11479 153.784 -266.935 153.784 -11762 69.1819 -269.226 63.931 -12793.5 GPRESSURE: 3067900 749.934 269.703 -229.63 44.228 461.733 121.015 -247.107 23.0598 -794.571 PRESSAVG: 3067900 665.906 -13.8653 -30.4621 -13.8653 411.824 209.981 -34.6836 207.564 -1051.98 GPRESSAVG: 3067900 663.378 -22.7361 -36.1342 -13.6246 405.188 213.339 -42.1183 209.825 -1060.99 ENERGY: 3067900 6361.4887 12285.2728 5003.1871 262.1406 -113513.1086 1201.8376 1.8211 0.0000 35208.0528 -53189.3078 308.4711 -88397.3607 -53007.0853 309.4828 -12011.5279 139.0320 455969.6888 8.5824 2.5237 SMD 3068000 -22.5399 -4.99333 -24.5621 0 0 -51.4065 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3068000 -11835.6 -193.062 -125.144 -193.062 -12967.8 -14.036 -120.002 -29.381 -14113.6 GPRESSURE: 3068000 214.427 -108.115 -31.9119 -127.755 -363.726 118.103 -124.958 64.4305 -2162.79 PRESSAVG: 3068000 709.619 -126.439 -206.432 -126.439 448.928 159.765 -206.91 148.873 -1129.07 GPRESSAVG: 3068000 710.074 -113.805 -206.184 -127.847 450.187 160.884 -194.75 148.975 -1124.2 TIMING: 3068000 CPU: 71374.5, 0.0232446/step Wall: 71374.5, 0.0232446/step, 18.9314 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3068000 6493.3937 12234.1778 4934.4304 256.2761 -113341.5749 1068.7609 1.2631 0.0000 35080.9154 -53272.3576 307.3572 -88353.2730 -53087.6051 309.3707 -12972.3519 -770.6978 457056.7050 9.8268 12.0191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3068000 WRITING COORDINATES TO DCD FILE AT STEP 3068000 WRITING COORDINATES TO RESTART FILE AT STEP 3068000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3068000 FINISHED WRITING RESTART VELOCITIES SMD 3068100 -22.3828 -5.3649 -24.0604 0 0 -86.3336 PRESSURE: 3068100 -10566.1 30.9963 11.9533 30.9963 -10984 97.1865 13.4496 84.4689 -12276.4 GPRESSURE: 3068100 1363.98 42.7802 -203.995 -155.548 892.773 55.2762 -51.1002 -7.56889 -522.35 PRESSAVG: 3068100 651.011 23.2339 -48.4686 23.2339 403.905 91.2537 -41.7887 75.6715 -1000.3 GPRESSAVG: 3068100 641.121 14.9984 -46.3898 14.8424 410.79 79.7497 -44.9616 80.4935 -992.912 ENERGY: 3068100 6373.2963 12259.6292 5017.1962 237.4521 -113634.3197 1447.8931 1.5498 0.0000 34976.9618 -53320.3412 306.4464 -88297.3030 -53134.9860 308.0414 -11275.5139 578.1340 455438.2453 18.2056 19.6663 SMD 3068200 -22.3414 -5.56221 -23.8487 0 0 -101.114 PRESSURE: 3068200 -12145.6 -59.8908 117.047 -59.8908 -12178.9 363.703 126.236 353.588 -13673.4 GPRESSURE: 3068200 154.801 -9.11836 28.0216 119.295 -151.261 361.173 73.62 364.165 -1828.86 PRESSAVG: 3068200 608.82 -13.9624 -17.9891 -13.9624 413.204 169.088 -12.0584 157.618 -1044.35 GPRESSAVG: 3068200 620.391 -12.8968 -18.9675 -7.20151 404.26 185.108 -15.4423 145.974 -1044.88 ENERGY: 3068200 6401.9660 12286.1162 5016.0531 245.1736 -113380.9217 1044.2651 1.4101 0.0000 35077.1798 -53308.7580 307.3244 -88385.9378 -53119.6596 308.2826 -12665.9740 -608.4415 456374.6365 -7.4417 -6.7421 LDB: ============= START OF LOAD BALANCING ============== 71423.6 LDB: ============== END OF LOAD BALANCING =============== 71423.6 SMD 3068300 -22.8812 -5.46014 -23.9313 0 0 -95.4407 PRESSURE: 3068300 -11684.5 -176.175 76.1313 -176.175 -11352.1 -44.3539 72.1807 -54.1088 -12927.4 GPRESSURE: 3068300 841.213 -19.0601 -29.3936 -137.223 770.584 119.273 -46.269 15.3338 -785.956 PRESSAVG: 3068300 688.069 -5.18504 -22.9029 -5.18504 370.826 251.77 -18.3029 241.753 -1122.45 GPRESSAVG: 3068300 689.558 -7.40371 -25.6994 4.93989 377.207 246.307 -17.1341 248.313 -1120.27 ENERGY: 3068300 6406.0191 12294.4809 5005.9635 234.6381 -113509.1338 1104.0728 1.2108 0.0000 35253.8512 -53208.8975 308.8723 -88462.7487 -53024.9760 307.8384 -11987.9911 275.2804 456247.7460 -21.1853 -17.8341 LDB: ============= START OF LOAD BALANCING ============== 71426 LDB: TIME 71426 LOAD: AVG 1.54025 MAX 1.58305 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25716 LDB: TIME 71426 LOAD: AVG 1.54025 MAX 1.58305 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25716 LDB: ============== END OF LOAD BALANCING =============== 71426 SMD 3068400 -22.7382 -5.18019 -23.7382 0 0 -108.926 PRESSURE: 3068400 -11245.3 77.7629 -21.5594 77.7629 -11577.4 457.053 -35.9391 446.46 -13209.7 GPRESSURE: 3068400 970.954 25.9753 -183.477 -11.2159 636.119 356.829 -125.707 344.081 -1261.99 PRESSAVG: 3068400 567.064 8.39351 -73.9279 8.39351 381.217 90.6732 -82.7704 82.9445 -1012.07 GPRESSAVG: 3068400 568.791 12.6524 -69.163 5.58 378.289 87.409 -90.7142 81.2873 -1016.64 ENERGY: 3068400 6334.2937 12233.5860 5027.7048 267.0947 -113597.0170 1213.7385 2.4104 0.0000 35198.6296 -53319.5593 308.3885 -88518.1889 -53137.5074 308.4524 -12010.8220 115.0270 455981.6891 -21.2644 -23.1856 SMD 3068500 -22.0146 -5.1285 -24.2378 0 0 -74.2871 PRESSURE: 3068500 -11669.2 288.399 -8.82322 288.399 -11915.7 102.947 -21.2451 94.6979 -12543.5 GPRESSURE: 3068500 1105.75 138.511 30.0968 162.195 465.705 134.843 -21.8211 53.3515 -540.437 PRESSAVG: 3068500 581.068 -28.9825 -150.278 -28.9825 362.655 242.455 -163.177 235.894 -1001.69 GPRESSAVG: 3068500 576.872 -31.6931 -147.091 -35.9115 368.732 237.493 -152.226 234.442 -1006.68 ENERGY: 3068500 6376.8970 12118.2590 5027.1466 219.5856 -113599.9381 1241.7185 2.8759 0.0000 35303.9709 -53309.4845 309.3114 -88613.4555 -53121.2906 308.6073 -12042.8216 343.6739 454412.4176 -19.3216 -20.3601 SMD 3068600 -21.8732 -5.29148 -24.4603 0 0 -58.8954 PRESSURE: 3068600 -11737.4 109.439 307.586 109.439 -12264.1 315.471 284.075 311.247 -12991.1 GPRESSURE: 3068600 1005.23 50.4994 278.907 16.6905 359.14 242.2 267.281 27.4909 -946.94 PRESSAVG: 3068600 673.904 -15.9303 12.4867 -15.9303 346.896 159.096 -6.83677 151.914 -987.835 GPRESSAVG: 3068600 671.96 -4.92592 16.1647 -20.7477 352.011 162.538 -8.22533 152.501 -983.033 ENERGY: 3068600 6446.1765 12121.9325 5024.7222 250.6324 -113518.2860 1325.2022 3.0690 0.0000 35003.3044 -53343.2469 306.6772 -88346.5513 -53164.9468 308.2175 -12330.8806 139.1421 455160.6481 10.9882 13.6463 SMD 3068700 -22.6002 -5.20212 -24.0636 0 0 -86.5259 PRESSURE: 3068700 -11955.8 112.588 260.141 112.588 -11756.2 526.75 257.374 513.312 -12851.2 GPRESSURE: 3068700 368.575 -149.284 135.162 49.418 533.697 364.458 268.869 234.2 -1016.57 PRESSAVG: 3068700 609.008 -45.3889 120.691 -45.3889 391.794 198.617 104.846 188.133 -1006.96 GPRESSAVG: 3068700 608.367 -48.7507 108.661 -36.0881 378.384 192.491 96.5358 190.533 -1009.43 ENERGY: 3068700 6390.5135 12347.6710 4953.9122 246.0334 -113597.1576 1185.3498 2.1588 0.0000 35136.8230 -53334.6960 307.8470 -88471.5190 -53153.8495 308.9353 -12187.7322 -38.0998 455544.6519 -2.0523 -7.5581 SMD 3068800 -22.7677 -5.17256 -23.9033 0 0 -97.737 PRESSURE: 3068800 -11586.1 -31.3579 -521.834 -31.3579 -12216.8 227.429 -523.491 213.335 -13543.8 GPRESSURE: 3068800 638.762 -32.095 -226.335 155.824 248.082 182.716 -148.609 192.649 -1267.03 PRESSAVG: 3068800 616.651 -5.64179 -5.06853 -5.64179 448.584 134.239 -6.69172 122.768 -1022.61 GPRESSAVG: 3068800 620.737 -0.111473 -5.07548 -20.5484 451.975 149.079 8.47127 113.033 -1029.14 ENERGY: 3068800 6433.5618 12267.5577 5001.6724 253.7138 -113364.0687 1041.4389 1.4036 0.0000 35089.8385 -53274.8819 307.4353 -88364.7204 -53091.5507 308.4482 -12448.8651 -126.7296 455372.2522 14.2083 14.5231 SMD 3068900 -22.6154 -5.32675 -24.0268 0 0 -89.2231 PRESSURE: 3068900 -11838.4 -52.8499 -103.14 -52.8499 -11877.7 140.477 -114.922 129.757 -12946.8 GPRESSURE: 3068900 356.498 -117.496 177.797 -77.7029 372.994 152.85 -88.2117 103.438 -987.595 PRESSAVG: 3068900 659.953 -38.4775 45.8763 -38.4775 493.627 133.038 39.0749 118.892 -1111.68 GPRESSAVG: 3068900 662.385 -39.9684 56.0233 -23.3714 503.72 131.091 36.9033 126.594 -1110.4 ENERGY: 3068900 6318.7496 12228.9459 5011.0402 247.0398 -113436.6882 1179.7240 2.7931 0.0000 35198.4348 -53249.9607 308.3868 -88448.3955 -53064.6945 307.7425 -12220.9379 -86.0345 455366.4596 13.9654 18.5699 SMD 3069000 -22.483 -5.21566 -24.0866 0 0 -85.1384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3069000 -11962.9 -64.1222 -85.9108 -64.1222 -11964.5 156.477 -98.48 146.983 -13043.7 GPRESSURE: 3069000 228.118 -169.653 -23.7631 21.2095 382.622 113.75 55.4159 20.1246 -1277.28 PRESSAVG: 3069000 607.366 -90.0427 -18.0226 -90.0427 513.225 122.254 -25.4124 109.619 -1087.5 GPRESSAVG: 3069000 597.631 -93.2697 -21.9656 -94.4495 504.579 122.66 -29.6055 97.3639 -1080.09 TIMING: 3069000 CPU: 71397.9, 0.0233794/step Wall: 71397.9, 0.0233794/step, 19.0347 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3069000 6312.7256 12218.2037 5006.0515 248.5576 -113100.4510 778.6314 2.7482 0.0000 35325.8757 -53207.6574 309.5034 -88533.5330 -53021.2649 308.4662 -12323.7142 -222.1812 455782.8719 11.0286 7.3735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3069000 WRITING COORDINATES TO DCD FILE AT STEP 3069000 WRITING COORDINATES TO RESTART FILE AT STEP 3069000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3069000 FINISHED WRITING RESTART VELOCITIES SMD 3069100 -22.032 -5.3582 -24.2639 0 0 -72.8925 PRESSURE: 3069100 -11754.9 -15.5242 -16.7492 -15.5242 -11887.7 106.72 -30.0773 99.4163 -12337.4 GPRESSURE: 3069100 750.287 -40.4516 163.099 -18.8221 538.647 205.016 114.484 176.195 -748.827 PRESSAVG: 3069100 525.991 -52.1644 124.377 -52.1644 548.793 105.138 105.959 96.5815 -977.223 GPRESSAVG: 3069100 538.42 -61.0168 118.85 -47.2262 546.683 100.117 105.751 113.968 -982.458 ENERGY: 3069100 6399.0765 12205.7943 5032.4703 260.9946 -113286.5246 1086.5047 2.6443 0.0000 35072.1599 -53226.8800 307.2805 -88299.0399 -53046.2344 308.7976 -11993.3253 180.0360 455119.4735 32.5204 34.2151 SMD 3069200 -22.0171 -5.68588 -24.1978 0 0 -77.5558 PRESSURE: 3069200 -11875.6 -158.824 -38.7999 -158.824 -12146.2 228.491 -44.6413 220.402 -13367.4 GPRESSURE: 3069200 383.285 -38.944 270.109 -93.6599 89.5044 296.04 -4.04495 86.5085 -1551.34 PRESSAVG: 3069200 582.908 -38.5597 99.2869 -38.5597 441.122 153.647 92.1343 145.764 -1084.49 GPRESSAVG: 3069200 581.051 -27.2558 103.793 -37.1575 446.717 162.589 88.0468 124.298 -1080.97 ENERGY: 3069200 6418.5112 12217.5883 5065.6836 237.6901 -113032.2543 834.1325 1.5719 0.0000 35132.2218 -53124.8549 307.8067 -88257.0767 -52939.8185 308.4167 -12463.0588 -359.5174 456208.3335 -20.1521 -17.7331 SMD 3069300 -22.6757 -5.73484 -24.3928 0 0 -64.0759 PRESSURE: 3069300 -11757.8 -360.925 -20.5943 -360.925 -11426.4 34.7982 -31.77 31.7713 -13645.3 GPRESSURE: 3069300 778.07 -23.2292 37.5981 -83.1645 722.214 -43.1426 -121.109 115.343 -1366.46 PRESSAVG: 3069300 616.961 -149.818 58.7588 -149.818 544.05 132.086 49.9583 125.303 -1057.81 GPRESSAVG: 3069300 611.299 -139.397 59.6247 -157.998 545.547 127.02 38.5647 133.309 -1056.93 ENERGY: 3069300 6383.6972 12267.6926 5079.7214 255.1456 -113201.6983 1099.4751 2.0880 0.0000 35032.8084 -53081.0700 306.9357 -88113.8784 -52899.7628 308.4749 -12276.4793 44.6078 456411.7586 34.4008 33.3059 SMD 3069400 -22.4 -5.53167 -24.7333 0 0 -40.4857 PRESSURE: 3069400 -12369.3 -471.293 396.429 -471.293 -11723.1 211.875 386.008 214.508 -13401.6 GPRESSURE: 3069400 195.101 -161.07 312.456 9.43983 635.282 305.515 345.051 134.918 -1155.55 PRESSAVG: 3069400 567.608 -96.3506 78.7321 -96.3506 580.123 84.2608 69.0912 87.186 -1159.32 GPRESSAVG: 3069400 569.719 -114.678 72.377 -90.4561 581.644 84.8762 77.2418 91.8612 -1160.49 ENERGY: 3069400 6365.6287 12328.0890 5013.4451 262.3501 -113150.8693 1092.0655 1.8143 0.0000 35118.4230 -52969.0537 307.6858 -88087.4767 -52790.4109 308.8028 -12498.0041 -108.3895 456557.7247 -3.8618 -3.0417 SMD 3069500 -22.8726 -5.45453 -25.0087 0 0 -21.4215 PRESSURE: 3069500 -11813.8 -667.993 -34.0752 -667.993 -11630.7 -88.2584 -49.0304 -92.923 -13024.6 GPRESSURE: 3069500 509.727 -90.5414 99.5452 -321.438 532.512 29.5985 17.2342 -12.0122 -969.76 PRESSAVG: 3069500 566.412 -117.541 63.3788 -117.541 574.116 123.61 50.0666 125.441 -1180.42 GPRESSAVG: 3069500 565.939 -104.387 67.3985 -120.645 572.982 122.526 57.7707 126.759 -1186.19 ENERGY: 3069500 6478.0890 12151.6078 5048.5659 253.8019 -113113.6077 1111.4581 1.7559 0.0000 35104.9991 -52963.3300 307.5682 -88068.3292 -52778.3484 309.4208 -12156.3889 24.1596 455834.6409 -13.2984 -15.7555 SMD 3069600 -23.3152 -5.69668 -24.9922 0 0 -22.6332 PRESSURE: 3069600 -11147.2 -212.634 -141.766 -212.634 -11428.7 38.6289 -161.838 28.045 -13200.7 GPRESSURE: 3069600 1081.73 -35.8537 -11.0238 -54.107 858.441 69.3313 -145.269 -2.56595 -1101.87 PRESSAVG: 3069600 564.188 -31.7794 26.5093 -31.7794 612.098 114.502 5.99255 107.728 -1131.8 GPRESSAVG: 3069600 565.995 -43.9998 30.1987 -35.8809 599.305 116.595 2.83696 106.623 -1125.14 ENERGY: 3069600 6371.9348 12266.7708 5029.1925 241.9232 -113237.0892 1238.5882 2.6836 0.0000 35184.7802 -52901.2159 308.2672 -88085.9961 -52718.6302 309.5378 -11925.4965 279.4344 454702.4757 14.8293 13.3874 SMD 3069700 -23.8004 -5.64079 -24.7031 0 0 -42.7913 PRESSURE: 3069700 -11510.6 -238.23 -184.144 -238.23 -11696.9 -45.3724 -197.287 -52.3663 -13283.7 GPRESSURE: 3069700 605.768 -132.306 -83.3879 -131.243 111.915 -94.4123 -30.0423 -101.396 -1338.61 PRESSAVG: 3069700 551.122 -51.4529 -50.3781 -51.4529 562.488 112.962 -66.8575 104.908 -1160.18 GPRESSAVG: 3069700 549.101 -52.7862 -50.3788 -55.8236 569.249 114.1 -72.4769 101.401 -1162.06 ENERGY: 3069700 6303.1130 12274.3755 4981.1729 237.5068 -113152.6212 1137.1506 2.9387 0.0000 35285.8504 -52930.5135 309.1527 -88216.3638 -52744.4314 309.6196 -12163.7414 -206.9759 455524.9270 -15.5220 -14.5697 SMD 3069800 -23.9475 -5.39305 -24.4465 0 0 -60.6875 PRESSURE: 3069800 -11299.2 -80.2405 -445.418 -80.2405 -10788.6 169.966 -453.621 168.334 -12914.1 GPRESSURE: 3069800 973.764 -40.8418 -375.711 103.847 1022.15 162.803 -166.335 182.061 -854.973 PRESSAVG: 3069800 682.769 -123.36 -13.3873 -123.36 625.349 135.088 -24.7026 131.626 -1199.69 GPRESSAVG: 3069800 685.081 -122.518 -17.6758 -111.35 628.302 125.8 -23.8686 137.6 -1202.69 ENERGY: 3069800 6313.3274 12133.0659 5031.9929 229.4954 -113525.4049 1502.1639 4.5569 0.0000 35382.7987 -52928.0038 310.0021 -88310.8025 -52746.5026 309.9012 -11667.2977 380.3125 454459.5288 36.1441 36.8987 SMD 3069900 -23.8539 -5.34544 -24.2726 0 0 -72.8445 PRESSURE: 3069900 -11772.2 220.905 184.942 220.905 -11564.9 184.168 162.436 190.73 -13486.2 GPRESSURE: 3069900 480.104 97.1943 183.82 15.4981 537.107 56.9025 313.261 221.478 -1360.51 PRESSAVG: 3069900 620.088 -22.4076 -23.5529 -22.4076 600.789 89.9424 -41.1991 93.7734 -1177.62 GPRESSAVG: 3069900 624.097 -27.0372 -25.5519 -33.6029 596.639 97.7277 -39.0862 93.3221 -1173.05 ENERGY: 3069900 6344.3014 12162.6455 5074.2765 252.3554 -113154.9935 1177.1285 4.9081 0.0000 35133.6719 -53005.7061 307.8194 -88139.3780 -52817.4472 309.1054 -12274.4728 -114.4346 455472.1376 14.4205 15.8963 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3070000 -23.9041 -5.19996 -23.9671 0 0 -94.1363 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3070000 -11540.3 113.18 53.1651 113.18 -11689.7 326.987 38.6997 330.955 -13818.4 GPRESSURE: 3070000 716.988 55.976 113.433 64.0467 358.335 38.086 -90.3828 41.8371 -1591.8 PRESSAVG: 3070000 638.567 26.6903 -34.874 26.6903 582.189 197.766 -50.1043 203.73 -1282.65 GPRESSAVG: 3070000 637.008 25.1896 -32.3251 26.0096 593.021 194.44 -42.362 201.408 -1284.57 TIMING: 3070000 CPU: 71421.1, 0.0232547/step Wall: 71421.1, 0.0232547/step, 18.9268 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070000 6334.5440 12291.5161 5075.1177 249.5388 -113345.5299 1181.1623 2.7806 0.0000 35097.7742 -53113.0962 307.5049 -88210.8704 -52927.5690 308.1429 -12349.4642 -172.1576 455095.6860 -20.6328 -18.1792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3070000 WRITING COORDINATES TO DCD FILE AT STEP 3070000 WRITING COORDINATES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART VELOCITIES SMD 3070100 -24.3379 -4.9386 -23.9307 0 0 -96.7383 PRESSURE: 3070100 -11467.6 211.547 39.5379 211.547 -11571.7 401.546 47.933 406.71 -13773.6 GPRESSURE: 3070100 715.175 -77.4183 23.8561 -63.7269 434.003 152.482 -174.503 199.707 -1663.6 PRESSAVG: 3070100 749.279 1.12989 63.6838 1.12989 593.329 180.052 58.1044 185.778 -1225.91 GPRESSAVG: 3070100 742.863 14.2618 62.5152 1.21856 592.338 174.493 60.2949 187.238 -1223.42 ENERGY: 3070100 6361.5694 12286.2250 5009.1643 233.9048 -113100.2546 1028.5035 2.2333 0.0000 35136.2718 -53042.3825 307.8422 -88178.6543 -52869.0557 309.2939 -12270.9728 -171.4754 455990.6013 38.8985 37.2604 SMD 3070200 -24.0689 -4.50027 -24.0257 0 0 -90.2012 PRESSURE: 3070200 -11941.7 -99.5017 -155.997 -99.5017 -11726.4 362.383 -145.31 363.454 -13859.8 GPRESSURE: 3070200 474.16 -411.811 -10.5538 -228.247 280.162 285.632 -151.597 240.175 -1450.84 PRESSAVG: 3070200 648.402 -126.167 -62.4807 -126.167 531.988 170.73 -52.5956 175.03 -1212.06 GPRESSAVG: 3070200 646.323 -129.746 -61.4404 -120.311 522.495 168.553 -60.822 180.518 -1205.85 ENERGY: 3070200 6469.0456 12266.6248 5062.1261 255.6275 -113087.7048 1107.4165 1.3736 0.0000 34989.0709 -52936.4199 306.5525 -87925.4907 -52764.7457 309.0873 -12509.2901 -232.1739 455594.8361 -10.5577 -12.3448 SMD 3070300 -23.4776 -4.4385 -23.5114 0 0 -126.01 PRESSURE: 3070300 -11649.1 234.826 -210.939 234.826 -11594.5 345.023 -195.304 341.171 -13975.6 GPRESSURE: 3070300 546.571 45.3303 -166.37 88.7179 558.203 211.996 -17.1915 219.679 -1736.52 PRESSAVG: 3070300 620.692 -74.5878 -65.0351 -74.5878 755.6 149.935 -54.4631 148.722 -1270.74 GPRESSAVG: 3070300 625.942 -71.8943 -67.9305 -70.9508 753.853 155.997 -46.4932 149.073 -1273.37 ENERGY: 3070300 6511.3424 12229.4310 5089.1204 248.2086 -113079.4678 921.9565 0.9756 0.0000 35198.7893 -52879.6440 308.3899 -88078.4334 -52700.9063 308.9196 -12406.4128 -210.5822 455315.3813 35.1840 35.4743 SMD 3070400 -23.3948 -4.62993 -23.4297 0 0 -131.755 PRESSURE: 3070400 -11122.1 273.051 -151.263 273.051 -11419.3 151.964 -128.719 150.579 -13094.7 GPRESSURE: 3070400 774.897 29.7083 -129.122 149.301 821.427 179.388 -439.11 117.961 -891.63 PRESSAVG: 3070400 674.541 -63.8482 -143.301 -63.8482 780.993 212.355 -126.635 206.836 -1370.16 GPRESSAVG: 3070400 674.276 -68.1318 -138.441 -63.0741 783.253 211.431 -136.834 200.494 -1382.68 ENERGY: 3070400 6338.0404 12200.6545 5048.3489 255.5458 -113550.1610 1358.4265 1.7376 0.0000 35482.6091 -52864.7983 310.8766 -88347.4074 -52674.4005 310.6556 -11878.7044 234.8977 454666.8256 28.4574 24.9486 SMD 3070500 -23.52 -4.78469 -23.9944 0 0 -92.5895 PRESSURE: 3070500 -11340.7 -14.3719 -225.636 -14.3719 -11538.3 428.35 -196.922 418.229 -13404.7 GPRESSURE: 3070500 638.462 -67.1284 -261.752 -36.8102 593.293 437.543 -201.108 319.269 -1295.4 PRESSAVG: 3070500 723.869 -115.869 -172.323 -115.869 540.022 213.964 -145.381 208.489 -1369.76 GPRESSAVG: 3070500 726.496 -104.105 -175.952 -124.967 544.438 225.395 -146.471 213.423 -1356.95 ENERGY: 3070500 6383.5622 12413.4966 5005.1887 250.3565 -113249.0616 1172.9373 2.7869 0.0000 35268.3506 -52752.3828 308.9994 -88020.7334 -52570.6817 310.2677 -12094.5962 -21.2156 455011.8329 -35.2901 -28.6707 SMD 3070600 -24.0376 -5.19371 -23.9875 0 0 -93.1347 PRESSURE: 3070600 -11522.3 118.957 39.4647 118.957 -11592.5 215.413 50.3989 206.41 -12786.9 GPRESSURE: 3070600 813.593 36.3033 171.795 -56.3267 496.857 111.229 61.8941 198.682 -785.268 PRESSAVG: 3070600 835.531 -65.8473 -103.462 -65.8473 522.43 124.564 -86.5578 115.862 -1318.87 GPRESSAVG: 3070600 833.079 -87.9514 -96.9611 -65.1027 526.944 113.327 -80.423 118.527 -1317.23 ENERGY: 3070600 6401.0668 12283.9433 5013.3155 265.9453 -113063.1692 1103.9842 1.2260 0.0000 35267.2146 -52726.4735 308.9894 -87993.6881 -52543.9460 310.5145 -11967.2512 175.0607 455452.2743 13.0299 14.2651 SMD 3070700 -24.122 -4.90902 -23.889 0 0 -100.051 PRESSURE: 3070700 -11967.9 -18.5612 74.8351 -18.5612 -12296.3 377.589 70.972 370.185 -13153.8 GPRESSURE: 3070700 537.142 113.413 -65.2106 -44.7079 2.37175 201.065 17.4147 319.639 -1046.73 PRESSAVG: 3070700 677.731 -50.9751 -24.0959 -50.9751 573.894 178.433 -17.432 169.952 -1220.41 GPRESSAVG: 3070700 681.587 -44.6138 -32.5789 -46.4783 571.339 182.716 -16.3187 176.208 -1224.97 ENERGY: 3070700 6413.6409 12239.6354 4998.7665 254.8799 -112905.1008 1070.3377 0.9642 0.0000 35259.5985 -52667.2777 308.9227 -87926.8762 -52483.0892 309.9316 -12472.6615 -169.0705 455731.3153 10.4034 9.3182 SMD 3070800 -23.9974 -4.22791 -23.7238 0 0 -111.599 PRESSURE: 3070800 -12012.2 -211.331 -84.8 -211.331 -11774.1 -52.1213 -73.888 -60.8378 -13056.6 GPRESSURE: 3070800 595.895 -54.5775 83.6114 -27.9941 354.924 -36.7037 30.1647 106.488 -864.515 PRESSAVG: 3070800 719.213 -75.3319 15.9087 -75.3319 385.878 139.888 15.2946 130.711 -1124.62 GPRESSAVG: 3070800 715.799 -69.9781 11.5316 -73.176 385.811 140.959 10.9295 116.169 -1126.38 ENERGY: 3070800 6332.8222 12226.0918 5001.6154 268.7840 -113091.4267 1070.6898 1.4434 0.0000 35543.7307 -52646.2493 311.4121 -88189.9800 -52458.0397 310.1120 -12280.9689 28.7680 455875.8565 -6.5099 -8.2555 SMD 3070900 -24.3072 -4.20916 -23.9997 0 0 -92.4968 PRESSURE: 3070900 -11126.1 10.6266 -448.706 10.6266 -11796.2 -104.904 -451.276 -110.29 -13174.2 GPRESSURE: 3070900 1123.99 -88.1338 -358.539 -118.789 504.632 -188.603 -302.485 43.245 -1100.31 PRESSAVG: 3070900 802.297 -65.0732 -90.2952 -65.0732 608.312 106.582 -79.7097 100.422 -1302.3 GPRESSAVG: 3070900 795.545 -67.1682 -83.0835 -64.6232 612.79 104.185 -79.1874 112.479 -1299.8 ENERGY: 3070900 6350.3167 12206.3051 5021.4212 236.2807 -112904.4245 1035.3381 2.2776 0.0000 35439.3004 -52613.1847 310.4971 -88052.4851 -52430.0709 310.3226 -12032.1508 176.1065 455518.6462 36.1031 36.1772 SMD 3071000 -24.7045 -4.42839 -24.1436 0 0 -82.5704 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3071000 -12284.8 47.9459 209.893 47.9459 -11907.7 319.797 211.463 309.572 -13116.7 GPRESSURE: 3071000 213.333 -59.5923 195.849 -37.0895 439.18 148.313 60.3384 268.196 -1305.71 PRESSAVG: 3071000 566.195 -96.9726 -0.419737 -96.9726 502.666 142.441 -3.39144 132.811 -1199.9 GPRESSAVG: 3071000 568.424 -94.2043 -0.807827 -96.3319 500.697 136.039 7.13492 120.932 -1202.16 TIMING: 3071000 CPU: 71444.5, 0.0233481/step Wall: 71444.5, 0.0233481/step, 18.9962 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3071000 6612.0115 12295.6398 5001.7338 250.0715 -113263.4264 1117.9852 1.8891 0.0000 35330.7074 -52653.3881 309.5457 -87984.0954 -52474.2278 310.4035 -12436.4027 -217.7329 456243.9549 -43.6795 -44.3471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3071000 WRITING COORDINATES TO DCD FILE AT STEP 3071000 WRITING COORDINATES TO RESTART FILE AT STEP 3071000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3071000 FINISHED WRITING RESTART VELOCITIES SMD 3071100 -24.1756 -4.48683 -23.7708 0 0 -108.537 PRESSURE: 3071100 -11781.5 149.068 -79.3547 149.068 -12170 170.233 -71.1368 165.708 -13444 GPRESSURE: 3071100 672.915 -125.562 -94.604 -34.0747 177.233 -30.761 27.9001 135.882 -1619.35 PRESSAVG: 3071100 802.947 -61.5909 40.1983 -61.5909 398.872 216.375 41.6137 210.407 -1192.17 GPRESSAVG: 3071100 802.932 -71.175 34.464 -66.3129 398.222 229.477 32.0332 211.172 -1190.01 ENERGY: 3071100 6494.6295 12234.9648 5089.5945 246.0101 -112806.8991 998.7791 2.4379 0.0000 35146.1024 -52594.3808 307.9283 -87740.4832 -52409.6212 310.6311 -12465.1924 -256.3991 455474.3099 3.2177 3.7141 SMD 3071200 -23.5969 -4.48908 -23.1759 0 0 -149.942 PRESSURE: 3071200 -11066.1 132.815 -373.508 132.815 -11892.9 450.812 -364.811 445.525 -12905.9 GPRESSURE: 3071200 935.545 110.863 10.4423 318.063 577.616 343.145 -178.656 168.725 -920.901 PRESSAVG: 3071200 774.452 -20.2887 16.1855 -20.2887 325.146 174.348 26.4416 168.2 -1124.12 GPRESSAVG: 3071200 773.465 -9.79352 21.6639 -24.4762 326.035 174.598 45.4418 178.236 -1113.34 ENERGY: 3071200 6405.0441 12210.0219 4987.3032 251.3097 -113063.4945 1161.1644 1.8184 0.0000 35376.7733 -52670.0596 309.9493 -88046.8329 -52485.6862 309.8218 -11955.0052 197.4197 454807.3301 -8.1742 -4.6149 SMD 3071300 -23.8717 -4.74749 -23.7566 0 0 -109.664 PRESSURE: 3071300 -11733.2 -488.971 -12.3382 -488.971 -11689.6 430.436 0.699848 420.295 -12777.7 GPRESSURE: 3071300 500.962 -131.786 208.726 -186.522 585.781 308.656 58.3402 337.96 -807.94 PRESSAVG: 3071300 720.191 -25.1672 5.51227 -25.1672 497.723 167.786 14.1322 162.113 -1199.98 GPRESSAVG: 3071300 723.714 -19.7751 3.28547 -22.7747 493.663 158.104 -4.59535 161.772 -1206.67 ENERGY: 3071300 6326.4285 12315.5141 5058.6279 263.0920 -113265.7692 1161.3445 1.1340 0.0000 35449.8740 -52689.7542 310.5897 -88139.6281 -52499.5175 310.4646 -12066.8264 92.9345 454798.0839 5.9768 3.5695 SMD 3071400 -24.3391 -5.12428 -24.1563 0 0 -81.9662 PRESSURE: 3071400 -11694.4 -321.758 67.343 -321.758 -12512.7 -103.444 75.9336 -108.087 -13884 GPRESSURE: 3071400 699.698 -190.92 43.6399 -252.919 73.2663 -21.3963 227.363 27.2864 -1422.03 PRESSAVG: 3071400 738.433 -30.2492 46.0648 -30.2492 497.781 245.066 56.2063 240.247 -1255.61 GPRESSAVG: 3071400 736.46 -32.8011 46.2793 -27.3367 505.852 247.773 49.3232 228.308 -1256.24 ENERGY: 3071400 6472.3064 12303.9895 5016.2637 256.4051 -113271.2283 1088.6653 1.1539 0.0000 35518.5390 -52613.9053 311.1913 -88132.4444 -52428.9888 311.0671 -12697.0694 -216.3554 455254.5689 -6.4645 -4.6422 SMD 3071500 -23.6078 -4.35992 -23.8461 0 0 -103.589 PRESSURE: 3071500 -11217 -182.176 -165.616 -182.176 -11861.6 249.073 -155.938 242.55 -12623.5 GPRESSURE: 3071500 1235.19 -211.961 -105.828 -97.0736 867.038 222.401 -287.295 5.52526 -477.807 PRESSAVG: 3071500 753.54 -71.0758 -7.69827 -71.0758 524.555 95.0924 0.549214 88.6639 -1293.71 GPRESSAVG: 3071500 750.207 -65.7811 -10.3861 -76.8771 514.846 97.9653 15.2874 91.0551 -1290.02 ENERGY: 3071500 6365.0528 12373.5091 5005.3313 260.6475 -113448.2455 1428.3275 2.3784 0.0000 35478.9020 -52534.0969 310.8441 -88012.9990 -52341.4474 311.4864 -11900.7048 541.4726 454507.5398 -5.2055 -8.3239 SMD 3071600 -23.1515 -3.49764 -23.7174 0 0 -112.599 PRESSURE: 3071600 -11568.3 -674.059 121.169 -674.059 -12362.3 472.556 130.849 460.522 -14172 GPRESSURE: 3071600 463.618 -500.011 31.3939 -397.477 150.333 283.941 -84.2812 178.19 -2003.74 PRESSAVG: 3071600 698.75 -175.043 33.8889 -175.043 552.316 247.505 42.7468 240.833 -1231.64 GPRESSAVG: 3071600 701.164 -189.95 36.9936 -172.997 550.083 247.166 43.7941 224.897 -1237.81 ENERGY: 3071600 6429.3485 12354.1310 5065.6824 257.0361 -112747.0190 816.8705 2.6455 0.0000 35412.4947 -52408.8103 310.2623 -87821.3050 -52227.8279 311.3255 -12700.8702 -463.2636 455419.8697 6.4762 4.4786 SMD 3071700 -23.3056 -3.48282 -23.9264 0 0 -98.1459 PRESSURE: 3071700 -11114 84.29 4.2928 84.29 -11607.7 95.9056 -0.956966 88.059 -13492.6 GPRESSURE: 3071700 1025.07 267.162 -38.9802 62.4637 866.747 52.3998 52.2465 -127.873 -1175.22 PRESSAVG: 3071700 793.5 -119.104 -17.5136 -119.104 680.196 159.912 -13.8982 152.452 -1394.82 GPRESSAVG: 3071700 794.074 -114.113 -10.7026 -106.049 683.608 159.813 -21.351 164.679 -1400.84 ENERGY: 3071700 6444.2397 12308.4395 5094.5722 278.3073 -113099.0501 1177.8295 2.3254 0.0000 35408.9407 -52384.3958 310.2311 -87793.3365 -52205.7322 311.5620 -12071.4025 238.8658 454256.3178 26.2916 25.6141 SMD 3071800 -23.794 -4.47158 -23.8024 0 0 -106.828 PRESSURE: 3071800 -11142 194.394 214.237 194.394 -12566.9 143.838 219.228 138.797 -14011.4 GPRESSURE: 3071800 805.362 223.755 89.7776 112.215 50.167 -14.3488 268.296 77.3204 -1829.65 PRESSAVG: 3071800 885.933 -102.418 39.5857 -102.418 454.223 220.308 37.6077 217.952 -1330.7 GPRESSAVG: 3071800 875.409 -97.6847 35.1551 -103.857 460.594 215.1 45.0702 224.399 -1330.66 ENERGY: 3071800 6350.9523 12412.2939 5077.1942 249.5888 -112703.1563 688.3948 1.6788 0.0000 35467.5747 -52455.4788 310.7448 -87923.0534 -52266.7741 311.2110 -12573.4153 -324.7060 454738.2391 3.1525 1.7828 SMD 3071900 -23.983 -5.05323 -23.6036 0 0 -120.713 PRESSURE: 3071900 -11013 -139.945 29.8877 -139.945 -11796.8 823.492 23.3417 812.689 -13813.3 GPRESSURE: 3071900 941.832 5.75603 71.1039 6.5181 570.819 696.617 150.138 458.35 -1612.77 PRESSAVG: 3071900 900.232 -72.8311 87.8002 -72.8311 501.963 255.362 86.6366 246.369 -1370.09 GPRESSAVG: 3071900 907.855 -73.7161 97.1151 -73.3982 498.94 258.659 84.3069 245.024 -1371.72 ENERGY: 3071900 6425.8649 12211.8795 5098.8075 264.3897 -112718.4563 819.8794 2.0902 0.0000 35317.3903 -52578.1548 309.4290 -87895.5451 -52390.8412 310.4755 -12207.7204 -33.3745 454040.1875 10.7015 11.6935 SMD 3072000 -23.5917 -5.3037 -23.7913 0 0 -107.742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3072000 -11095.6 -168.625 190.859 -168.625 -11389.6 203.019 185.284 194.948 -13206.5 GPRESSURE: 3072000 966.271 16.3697 157.656 -46.8056 798.265 192.205 171.34 212.585 -934.51 PRESSAVG: 3072000 887.687 36.8097 81.9136 36.8097 484.447 241.111 74.0562 231.768 -1332.45 GPRESSAVG: 3072000 886.868 39.8506 76.5332 34.3413 486.672 237.77 69.401 230.755 -1323.38 TIMING: 3072000 CPU: 71467.8, 0.0233151/step Wall: 71467.8, 0.0233151/step, 18.963 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3072000 6371.5641 12260.4056 5050.6736 235.0806 -113151.0920 1121.8300 4.7430 0.0000 35530.5519 -52576.2434 311.2966 -88106.7953 -52392.8178 310.6097 -11897.2487 276.6752 453560.5326 13.2274 16.7198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3072000 WRITING COORDINATES TO DCD FILE AT STEP 3072000 WRITING COORDINATES TO RESTART FILE AT STEP 3072000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3072000 FINISHED WRITING RESTART VELOCITIES SMD 3072100 -23.6146 -4.85753 -23.4267 0 0 -133.144 PRESSURE: 3072100 -11595.1 -285.485 210.315 -285.485 -12000.1 206.46 210.493 207.404 -13965.6 GPRESSURE: 3072100 614.157 -269.199 302.245 -31.6621 233.536 278.24 190.529 163.787 -1659.28 PRESSAVG: 3072100 767.193 -43.8814 182.436 -43.8814 464.855 215.66 182.726 210.817 -1292.91 GPRESSAVG: 3072100 776.054 -61.0591 180.201 -37.0685 462.957 215.515 181.709 209.733 -1295.59 ENERGY: 3072100 6396.7166 12297.2834 5037.3146 252.6282 -112954.5283 999.3187 4.1469 0.0000 35371.3398 -52595.7801 309.9017 -87967.1200 -52415.8145 311.0957 -12520.2578 -270.5288 455254.9206 -20.2867 -18.8611 SMD 3072200 -24.0409 -4.94673 -23.3608 0 0 -137.793 PRESSURE: 3072200 -11035.1 38.2028 256.767 38.2028 -12176.4 251.246 263.32 244.843 -13723.4 GPRESSURE: 3072200 1283.41 80.1392 184.464 25.9349 197.955 293.764 -17.5083 299.835 -1503.1 PRESSAVG: 3072200 906.717 56.1221 142.858 56.1221 365.773 207.872 144.632 209.364 -1206.85 GPRESSAVG: 3072200 901.627 72.4388 146.214 43.5517 361.708 211.252 143.721 204.806 -1202.91 ENERGY: 3072200 6435.2305 12380.4704 5042.6110 231.6383 -113018.3611 1141.5718 2.6565 0.0000 35213.8514 -52570.3311 308.5219 -87784.1825 -52382.6007 310.1074 -12311.6397 -7.2474 454572.3507 21.8816 20.1398 LDB: ============= START OF LOAD BALANCING ============== 71516.9 LDB: ============== END OF LOAD BALANCING =============== 71516.9 SMD 3072300 -24.1845 -5.05334 -23.7839 0 0 -108.464 PRESSURE: 3072300 -11577.1 -475.739 89.705 -475.739 -11886.8 199.135 104.174 200.216 -13345.4 GPRESSURE: 3072300 672.389 -165.105 27.8287 -182.71 524.622 172.013 123.679 -0.654247 -1333.39 PRESSAVG: 3072300 1008.82 -53.4691 89.725 -53.4691 367.798 147.533 103.104 143.408 -1328.63 GPRESSAVG: 3072300 1010.99 -56.7772 77.091 -44.1108 366.606 148.798 108.654 142.285 -1338.2 ENERGY: 3072300 6461.5573 12414.3943 5016.7432 248.2275 -113088.1813 1033.8865 3.8717 0.0000 35286.8520 -52622.6489 309.1615 -87909.5009 -52442.1118 310.2116 -12269.7798 -45.4581 454318.2898 15.9958 13.1319 LDB: ============= START OF LOAD BALANCING ============== 71519.2 LDB: TIME 71519.2 LOAD: AVG 1.54749 MAX 1.58965 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26445 LDB: TIME 71519.2 LOAD: AVG 1.54749 MAX 1.58965 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26445 LDB: ============== END OF LOAD BALANCING =============== 71519.2 SMD 3072400 -24.2054 -4.91869 -24.0132 0 0 -92.5998 PRESSURE: 3072400 -11112.6 -225.101 -36.374 -225.101 -11441.9 191.144 -14.4722 192.535 -13075.4 GPRESSURE: 3072400 1077.05 -235.512 -29.2194 -132.61 823.106 69.804 -18.0874 114.891 -915.941 PRESSAVG: 3072400 823.884 -93.2846 210.313 -93.2846 423.03 110.191 232.257 112.518 -1306.06 GPRESSAVG: 3072400 820.032 -104.549 209.244 -93.3339 425.362 99.0418 235.152 118.356 -1301.23 ENERGY: 3072400 6351.2834 12234.5558 4981.1376 253.8815 -113081.9667 1141.4169 4.8103 0.0000 35256.9892 -52857.8918 308.8998 -88114.8810 -52668.8222 309.5185 -11876.6127 328.0708 455205.4535 -19.7152 -18.6128 SMD 3072500 -24.5411 -5.55119 -23.9138 0 0 -99.58 PRESSURE: 3072500 -11000.7 -166.742 50.6341 -166.742 -11613.8 651.734 73.8147 643.626 -12460.4 GPRESSURE: 3072500 1376.36 -172.853 -96.4706 -247.55 587.613 439.74 -63.2964 476.694 -318.458 PRESSAVG: 3072500 928.72 -215.636 107.66 -215.636 461.584 210.546 130.788 206.818 -1300.4 GPRESSAVG: 3072500 929.002 -202.175 118.587 -219.688 455.205 208.603 130.041 205.356 -1305.46 ENERGY: 3072500 6431.2601 12307.3815 5043.0146 244.7707 -113073.7771 999.4334 2.9258 0.0000 35077.6523 -52967.3386 307.3286 -88044.9909 -52789.0254 309.1020 -11691.6629 548.5053 454084.8731 29.9672 26.2508 SMD 3072600 -24.7549 -5.6355 -23.8957 0 0 -100.907 PRESSURE: 3072600 -11369.9 -195.472 229.123 -195.472 -12038.8 353.674 256.475 337.394 -13555 GPRESSURE: 3072600 588.623 -48.9936 180.989 -198.995 217.025 262.466 278.198 178.938 -1489 PRESSAVG: 3072600 893.661 -129.306 63.3164 -129.306 389.133 64.6294 88.2535 53.5817 -1235.81 GPRESSAVG: 3072600 888.105 -137.377 60.3983 -129.917 395.345 69.647 83.0958 56.9622 -1227.26 ENERGY: 3072600 6511.8105 12285.3901 4965.3639 258.2369 -113167.8612 806.2153 3.3321 0.0000 35420.0191 -52917.4933 310.3282 -88337.5124 -52731.0892 309.2034 -12321.2353 -227.7854 454928.4082 15.6607 18.7308 SMD 3072700 -23.8575 -5.11598 -23.8869 0 0 -101.584 PRESSURE: 3072700 -11817.7 -447.642 150.894 -447.642 -11951.6 79.455 183.318 68.7408 -13109.5 GPRESSURE: 3072700 648.497 -48.6145 92.537 -274.551 185.962 30.2716 152.626 100.628 -1170.14 PRESSAVG: 3072700 762.853 -192.933 104.002 -192.933 496.986 115.306 135.111 100.617 -1238.58 GPRESSAVG: 3072700 773.179 -180.419 107.55 -193.755 494.664 116.7 130.58 93.0423 -1241.61 ENERGY: 3072700 6376.9371 12282.8229 5019.2723 257.7041 -113084.5084 915.8337 5.1041 0.0000 35245.0766 -52981.7575 308.7954 -88226.8341 -52795.0763 309.4361 -12292.9433 -111.8946 455217.1639 7.0879 8.7459 SMD 3072800 -23.6525 -4.83586 -23.3316 0 0 -140.236 PRESSURE: 3072800 -11891.5 -69.9168 431.15 -69.9168 -12204.8 90.4066 462.034 83.7504 -13786.7 GPRESSURE: 3072800 496.701 8.62432 223.307 -69.2496 278.921 115.339 145.959 213.525 -1523.46 PRESSAVG: 3072800 785.684 -165.996 172.615 -165.996 378.507 91.0952 207.161 81.7004 -1176.51 GPRESSAVG: 3072800 781.309 -169.159 162.873 -162.732 388.75 95.4432 206.307 72.6285 -1180.3 ENERGY: 3072800 6396.7302 12092.1848 5055.4918 238.0072 -113049.0671 1025.1405 3.7350 0.0000 35225.3278 -53012.4499 308.6224 -88237.7777 -52824.4195 308.4138 -12627.6684 -249.2777 455184.2833 -4.1068 -3.4131 SMD 3072900 -23.7796 -5.18898 -23.7541 0 0 -110.952 PRESSURE: 3072900 -11502.5 -353.709 -45.338 -353.709 -11607.3 84.9399 -25.1198 79.2062 -13575.6 GPRESSURE: 3072900 734.006 -216.924 112.153 -237.682 712.663 -112.739 -42.9565 118.914 -1232.92 PRESSAVG: 3072900 803.354 -194.076 143.687 -194.076 455.707 5.81379 166.835 1.67416 -1215.75 GPRESSAVG: 3072900 803.498 -205.67 137.223 -199.347 453.364 2.88376 169.502 19.9086 -1213.77 ENERGY: 3072900 6417.5393 12220.2449 5028.9951 255.8119 -113286.2913 1147.7384 3.3411 0.0000 35172.5269 -53040.0939 308.1598 -88212.6207 -52856.2399 309.1245 -12228.4691 71.2499 454602.7489 14.4385 14.3638 SMD 3073000 -24.1381 -5.35365 -23.8913 0 0 -101.49 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3073000 -11485.9 -353.642 634.11 -353.642 -12031 189.139 657.857 188.965 -13727.6 GPRESSURE: 3073000 754.78 -238.668 376.012 -295.844 346.862 3.19234 557.15 48.2847 -1509.1 PRESSAVG: 3073000 768.742 -190.228 216.291 -190.228 489.868 99.94 239.373 94.2859 -1212.3 GPRESSAVG: 3073000 770.55 -179.732 231.035 -173.203 483.953 99.1874 243.03 83.7866 -1218.95 TIMING: 3073000 CPU: 71491.2, 0.0233686/step Wall: 71491.2, 0.0233686/step, 19 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3073000 6417.5375 12263.1620 5003.7512 252.7758 -113321.6843 1072.9834 3.3178 0.0000 35198.5441 -53109.6125 308.3878 -88308.1566 -52927.9399 308.9514 -12414.8081 -135.8207 454527.7645 15.4361 11.8513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3073000 WRITING COORDINATES TO DCD FILE AT STEP 3073000 WRITING COORDINATES TO RESTART FILE AT STEP 3073000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3073000 FINISHED WRITING RESTART VELOCITIES SMD 3073100 -23.8594 -5.19736 -24.0224 0 0 -92.4503 PRESSURE: 3073100 -11272.5 -37.8858 429.762 -37.8858 -12005.8 126.898 440.25 119.97 -12858.5 GPRESSURE: 3073100 779.767 -70.9145 218.222 10.7936 602.149 34.8838 195.758 361.074 -944.968 PRESSAVG: 3073100 799.05 -103.771 97.2601 -103.771 439.906 29.3648 112.783 25.6764 -1226.21 GPRESSAVG: 3073100 796.947 -93.4247 85.2661 -114.514 442.456 32.7808 115.11 35.6396 -1223.81 ENERGY: 3073100 6441.6456 12251.6088 5026.3150 234.6348 -113323.6854 1113.1252 2.7197 0.0000 35140.4845 -53113.1517 307.8791 -88253.6361 -52935.0206 308.4804 -12045.5914 145.6489 453864.4640 4.2478 5.1977 SMD 3073200 -23.9089 -5.06705 -23.4233 0 0 -134.146 PRESSURE: 3073200 -10921.9 -453.192 155.033 -453.192 -12247.4 -87.9125 174.153 -90.0672 -12978.6 GPRESSURE: 3073200 1025.3 -292.927 45.8647 -222.933 251.292 -112.785 -73.9916 -212.036 -1057.63 PRESSAVG: 3073200 735.694 -89.7867 92.7569 -89.7867 428.122 66.7258 108.57 61.5433 -1154.32 GPRESSAVG: 3073200 738.447 -101.809 103.152 -87.1674 428.373 67.4547 107.431 57.227 -1153.02 ENERGY: 3073200 6424.9630 12022.7210 4988.0850 236.2085 -113403.0055 1226.4406 3.2733 0.0000 35292.9248 -53208.3893 309.2147 -88501.3141 -53015.9397 309.0837 -12049.3328 72.9856 454236.3611 3.1647 4.5999 SMD 3073300 -23.9981 -5.00395 -23.3056 0 0 -142.389 PRESSURE: 3073300 -10997.3 -209.903 256.398 -209.903 -12739 -20.4675 281.162 -23.0315 -13479.3 GPRESSURE: 3073300 783.827 -48.9707 126.883 31.3459 -346.621 157.667 157.792 95.4671 -1466.52 PRESSAVG: 3073300 792.03 -89.4075 45.9687 -89.4075 305.058 83.3416 66.3981 79.8566 -1100.42 GPRESSAVG: 3073300 789.571 -82.6863 44.6986 -91.6112 304.912 75.4683 58.0492 73.557 -1098.43 ENERGY: 3073300 6445.7130 12307.0981 4973.1547 264.7073 -113100.0151 1043.5675 2.7889 0.0000 34820.7602 -53242.2252 305.0778 -88062.9855 -53058.5679 308.5371 -12405.1605 -343.1061 455601.0427 -1.1103 -1.3144 SMD 3073400 -24.0668 -4.95037 -24.0205 0 0 -92.7905 PRESSURE: 3073400 -11142.3 -279.924 430.355 -279.924 -11944.2 -173.265 447.898 -168.529 -12701.2 GPRESSURE: 3073400 1125.09 -259.298 433.47 -340.95 567.747 -156.825 393.714 66.5565 -552.586 PRESSAVG: 3073400 833.51 -118.947 47.8987 -118.947 306.86 63.3201 69.2473 68.2712 -1268.18 GPRESSAVG: 3073400 834.15 -127.633 49.9509 -116.579 312.343 63.6717 81.2245 83.5996 -1258.67 ENERGY: 3073400 6397.8773 12220.1689 4994.7130 248.0980 -113652.5920 1354.5706 2.0366 0.0000 35152.2306 -53282.8970 307.9820 -88435.1275 -53097.1897 308.7338 -11929.2490 380.0834 453920.9136 -42.6022 -37.3912 SMD 3073500 -24.1807 -5.20357 -24.1266 0 0 -85.4873 PRESSURE: 3073500 -11234.7 -170.64 111.161 -170.64 -11986.6 194.938 127.741 203.608 -13435.2 GPRESSURE: 3073500 935.665 -242.043 153.461 -75.6668 433.524 197.775 91.4983 123.113 -1136.59 PRESSAVG: 3073500 814.487 -56.9701 153.795 -56.9701 403.912 22.6025 172.869 28.7051 -1135.71 GPRESSAVG: 3073500 819.634 -64.336 152.606 -69.358 399.702 13.3046 165.09 30.5939 -1136.69 ENERGY: 3073500 6262.2615 12243.7390 4940.5840 245.5307 -113564.9186 1176.6995 2.3369 0.0000 35369.5080 -53324.2590 309.8856 -88693.7670 -53134.2378 308.3770 -12218.8434 77.5316 454546.2297 27.5629 27.5477 SMD 3073600 -24.1433 -4.94042 -23.7966 0 0 -108.484 PRESSURE: 3073600 -11970.2 -136.289 192.356 -136.289 -12317.4 345.498 218.171 339.003 -13603.9 GPRESSURE: 3073600 485.861 -9.17015 90.2133 30.6085 288.429 156.564 176.626 22.1105 -1305.67 PRESSAVG: 3073600 740.827 -114.276 103.196 -114.276 487.124 58.6364 123.67 58.4956 -1196.51 GPRESSAVG: 3073600 734.745 -105.315 103.166 -110.966 483.461 74.2452 115.424 53.7283 -1198.81 ENERGY: 3073600 6401.2860 12275.3319 4997.1710 258.5330 -113401.1032 1048.4402 2.2227 0.0000 35096.6364 -53321.4821 307.4949 -88418.1185 -53140.8540 308.6531 -12630.5324 -177.1262 455048.3672 10.4816 6.4647 SMD 3073700 -24.1094 -4.42182 -23.7494 0 0 -111.836 PRESSURE: 3073700 -11292.3 -252.084 267.535 -252.084 -11703 139.718 307.304 129.089 -13645 GPRESSURE: 3073700 888.279 -308.322 281.714 -168.48 594.33 125.445 208.6 103.566 -1318.17 PRESSAVG: 3073700 788.101 -107.605 86.1927 -107.605 376.367 24.1581 116.017 13.5597 -1205.81 GPRESSAVG: 3073700 792.503 -112.103 76.183 -104.257 377.677 31.2955 124.412 12.1905 -1205.58 ENERGY: 3073700 6323.2878 12349.3423 5011.5078 260.5145 -113719.2103 1156.5684 3.4286 0.0000 35335.6861 -53278.8748 309.5893 -88614.5609 -53091.9696 308.6625 -12213.4358 54.8137 455477.0898 -13.7793 -11.8013 SMD 3073800 -24.1752 -4.46471 -23.2852 0 0 -144.157 PRESSURE: 3073800 -11933.5 316.326 -49.2111 316.326 -12085.6 -135.859 -14.9059 -145.949 -13370.3 GPRESSURE: 3073800 307.148 -63.1562 7.00144 60.7702 -190.634 -60.5414 -52.8254 65.8063 -1274.81 PRESSAVG: 3073800 871.659 -96.4695 84.5878 -96.4695 509.113 99.2493 121.496 89.9937 -1245.48 GPRESSAVG: 3073800 864.761 -90.3176 97.8006 -101.719 506.55 93.532 120.388 91.3206 -1247.75 ENERGY: 3073800 6371.3815 12238.5691 5034.0016 260.7749 -113249.4116 862.1947 3.2141 0.0000 35219.4080 -53259.8678 308.5705 -88479.2757 -53067.2415 309.4674 -12463.1275 -386.0975 455963.5698 45.0966 41.1860 SMD 3073900 -24.3246 -4.45403 -23.4182 0 0 -134.981 PRESSURE: 3073900 -11525.9 -145.644 75.6084 -145.644 -11574.1 -135.868 96.8882 -145.133 -13448.6 GPRESSURE: 3073900 788.253 -232.849 -76.0955 -315.44 265.167 130.367 209.984 -53.1348 -1398.8 PRESSAVG: 3073900 771.335 -63.6272 -55.7882 -63.6272 455.114 145.767 -27.9531 133.198 -1308.35 GPRESSAVG: 3073900 774.257 -70.8623 -59.4813 -50.7071 448.376 143.202 -30.4927 126.177 -1309.08 ENERGY: 3073900 6271.7949 12267.8673 4979.8920 252.0731 -113077.9619 908.2991 2.4600 0.0000 35133.4841 -53262.0915 307.8177 -88395.5756 -53068.7004 308.4902 -12182.8798 -115.1262 454929.5384 -27.3001 -28.8155 SMD 3074000 -23.9739 -4.63643 -23.7624 0 0 -111.142 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3074000 -11011.2 100.238 158.979 100.238 -11374 -150.095 184.997 -152.97 -12161.6 GPRESSURE: 3074000 1277.78 48.8735 0.811569 79.5548 828.535 -14.3642 19.5161 31.6896 -217.755 PRESSAVG: 3074000 682.033 -35.4286 9.43502 -35.4286 471.54 63.8632 32.1233 56.1613 -1180.9 GPRESSAVG: 3074000 693.337 -19.6863 9.11163 -49.2922 475.693 67.3843 35.9657 61.4315 -1183 TIMING: 3074000 CPU: 71514.4, 0.0232515/step Wall: 71514.4, 0.0232516/step, 18.8983 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3074000 6327.3099 12247.6973 4912.0837 253.1330 -113750.0880 1376.0938 1.5141 0.0000 35347.8746 -53284.3816 309.6961 -88632.2562 -53097.2011 308.0271 -11515.6204 629.5199 453600.7787 -9.1080 -4.6554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3074000 WRITING COORDINATES TO DCD FILE AT STEP 3074000 WRITING COORDINATES TO RESTART FILE AT STEP 3074000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3074000 FINISHED WRITING RESTART VELOCITIES SMD 3074100 -23.8097 -5.04619 -23.8736 0 0 -103.482 PRESSURE: 3074100 -11631.3 -183.433 9.12162 -183.433 -12123.3 -109.696 39.5503 -114.878 -13502.5 GPRESSURE: 3074100 637.128 -42.2093 67.5243 -86.0103 338.392 -22.9849 42.825 16.7761 -1334.09 PRESSAVG: 3074100 811.776 41.9888 39.5848 41.9888 279.74 145.957 66.0244 142.766 -1137.04 GPRESSAVG: 3074100 805.884 38.6531 35.6115 42.9944 296.399 140.713 62.1535 137.361 -1146.15 ENERGY: 3074100 6370.1941 12231.2271 4930.2703 246.9424 -113467.1189 1126.7665 2.2296 0.0000 35305.8584 -53253.6307 309.3280 -88559.4890 -53068.8157 309.4025 -12419.0356 -119.5231 453878.8642 -15.1749 -14.6220 SMD 3074200 -23.7062 -4.9743 -24.1635 0 0 -83.4103 PRESSURE: 3074200 -11329.2 -204.886 -116.782 -204.885 -12280.4 270.932 -90.067 260.335 -13101.8 GPRESSURE: 3074200 875.657 -242.787 -107.593 -201.621 121.234 80.6525 -130.472 182.015 -889.469 PRESSAVG: 3074200 874.93 -69.4993 -20.3726 -69.4993 405.237 138.682 10.0678 128.821 -1262.6 GPRESSAVG: 3074200 861.371 -79.477 -16.7771 -63.0725 400.276 142.267 14.0179 129.138 -1246.36 ENERGY: 3074200 6360.7882 12299.3906 4975.5811 233.6218 -113272.8325 914.1571 1.9152 0.0000 35191.8731 -53295.5055 308.3293 -88487.3786 -53111.6813 309.0082 -12237.1074 35.8073 454036.5501 5.8553 5.0969 SMD 3074300 -23.7976 -4.84489 -23.7598 0 0 -111.526 PRESSURE: 3074300 -11336.4 -35.826 -11.2852 -35.826 -12181.8 278.773 9.60938 271.621 -13265.1 GPRESSURE: 3074300 678.91 -79.2607 106.755 -29.557 250.264 177.92 -68.8711 148.771 -1133.6 PRESSAVG: 3074300 726.146 -4.83359 -57.7797 -4.83359 321.558 78.5735 -33.5351 69.8499 -1067.91 GPRESSAVG: 3074300 732.409 0.16598 -58.6493 -11.7846 322.34 78.8981 -34.932 81.0751 -1078.78 ENERGY: 3074300 6415.3404 12230.1791 4977.8428 259.4672 -113128.0166 919.8690 1.1781 0.0000 35076.0746 -53248.0654 307.3148 -88324.1400 -53059.9100 308.5395 -12261.1001 -68.1422 454510.6767 -6.7345 -8.0118 SMD 3074400 -23.7884 -4.67377 -23.6855 0 0 -116.76 PRESSURE: 3074400 -11437 -469.236 382.754 -469.236 -12442 76.7776 398.091 74.0307 -13315.9 GPRESSURE: 3074400 853.7 -267.773 400.861 -272.192 155.823 249.398 291.781 353.916 -1338.92 PRESSAVG: 3074400 783.63 -113.601 86.019 -113.601 322.523 130.813 104.434 127.763 -1131.18 GPRESSAVG: 3074400 790.589 -116.996 90.3547 -109.436 323.373 143.863 99.8629 116.237 -1137.6 ENERGY: 3074400 6379.5913 12135.9035 4987.9801 243.5220 -113463.4442 1089.9210 1.4382 0.0000 35390.6249 -53234.4631 310.0706 -88625.0880 -53047.8173 308.8690 -12398.2756 -109.8007 454115.8209 -8.3428 -7.8802 SMD 3074500 -23.6526 -4.56062 -23.3625 0 0 -139.268 PRESSURE: 3074500 -11372.4 -332.398 -116.035 -332.398 -11580 71.3626 -94.3885 79.8515 -12818.2 GPRESSURE: 3074500 1149.58 -86.3944 -166.291 -109.933 842.052 207.043 -46.6177 185.819 -682.673 PRESSAVG: 3074500 801.088 -152.397 85.121 -152.397 394.03 16.0611 104.517 16.9353 -1140.25 GPRESSAVG: 3074500 799.485 -154.881 77.9781 -154.004 382.897 8.02646 118.533 20.5022 -1126.27 ENERGY: 3074500 6290.8395 12276.4509 4938.7377 229.1724 -113225.9039 948.6875 2.8078 0.0000 35250.2001 -53289.0081 308.8403 -88539.2081 -53103.8205 309.5259 -11923.5327 436.3209 453139.4934 18.2879 18.7036 SMD 3074600 -23.5104 -5.1707 -23.3262 0 0 -141.861 PRESSURE: 3074600 -12207.2 -712.809 -58.1391 -712.809 -12154.6 -4.65243 -35.2766 -9.06589 -13532.4 GPRESSURE: 3074600 383.872 -142.507 2.43027 -214.18 291.432 23.6786 -94.1031 -61.3201 -1503.62 PRESSAVG: 3074600 814.809 -195.193 34.2763 -195.193 485.715 83.2136 59.1627 85.6044 -1272.01 GPRESSAVG: 3074600 810.555 -191.991 33.8517 -178.213 487.268 78.155 51.898 79.4058 -1270.71 ENERGY: 3074600 6443.0571 12344.1058 4957.2406 248.8217 -113616.7454 1169.7130 1.4667 0.0000 35188.2104 -53264.1301 308.2972 -88452.3405 -53079.9952 309.3146 -12631.4026 -276.1048 453779.2866 9.5036 9.0390 SMD 3074700 -23.4726 -5.32111 -23.5578 0 0 -125.84 PRESSURE: 3074700 -11689 -122.934 178.128 -122.934 -12122.5 105.709 203.661 93.8812 -13523.8 GPRESSURE: 3074700 844.873 93.0929 97.8551 45.0171 126.98 -143.232 148.8 -25.1344 -1431.42 PRESSAVG: 3074700 703.45 -53.8872 59.6079 -53.8872 544.407 20.4432 83.5959 12.1161 -1260.23 GPRESSAVG: 3074700 709.141 -52.691 61.7436 -71.1927 544.495 19.2953 78.9549 20.962 -1268.06 ENERGY: 3074700 6388.5371 12220.7614 4965.9545 228.8884 -113229.9598 1095.1789 1.4379 0.0000 35157.0551 -53172.1464 308.0243 -88329.2015 -52991.7660 309.5510 -12445.1258 -153.1884 454087.3966 -4.1231 -4.8073 SMD 3074800 -23.0483 -5.4756 -23.889 0 0 -102.896 PRESSURE: 3074800 -11516.4 -353.785 69.1463 -353.785 -11385.9 -115.941 96.4582 -127.963 -13628.4 GPRESSURE: 3074800 872.189 2.72598 -99.5232 -210.767 557.577 -152.591 -93.2234 -209.62 -1388.13 PRESSAVG: 3074800 948.838 -64.7747 188.982 -64.7747 505.228 0.862889 213.029 -12.2788 -1357.53 GPRESSAVG: 3074800 941.255 -62.6207 189.679 -67.0302 508.206 -1.62253 214.101 -14.8704 -1355.63 ENERGY: 3074800 6299.8029 12358.8088 5010.5747 241.3484 -113387.0700 989.8991 1.5642 0.0000 35371.5581 -53113.5138 309.9036 -88485.0719 -52931.0833 309.4349 -12176.9269 13.8797 454174.4912 32.1796 31.2781 SMD 3074900 -23.2633 -5.38192 -23.6711 0 0 -118.11 PRESSURE: 3074900 -11761.2 -503.851 354.975 -503.851 -11883.9 -50.3817 377.846 -63.0273 -13591.8 GPRESSURE: 3074900 570.944 -262.342 177.047 -250.821 313.934 5.66459 175.627 5.99243 -1315.64 PRESSAVG: 3074900 761.754 -159.012 76.1898 -159.012 444.993 5.09903 99.8646 -6.87453 -1252.45 GPRESSAVG: 3074900 766.243 -165.885 76.7827 -153.974 444.259 10.3212 92.6515 -2.58716 -1255.13 ENERGY: 3074900 6328.0338 12220.4731 5006.1303 228.0310 -113425.7460 1327.1031 1.4440 0.0000 35194.4154 -53120.1154 308.3516 -88314.5307 -52935.7601 309.8874 -12412.3239 -143.5874 454130.6402 -15.2335 -14.8764 SMD 3075000 -23.4932 -5.28682 -23.8111 0 0 -108.452 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3075000 -11336.4 297.39 382.099 297.39 -12203.9 -134.871 399.716 -147.182 -13829.6 GPRESSURE: 3075000 888.008 306.187 229.817 413.454 350.792 -55.7644 253.255 -109.034 -1420.38 PRESSAVG: 3075000 988.254 -197.723 100.529 -197.723 423.48 6.76219 121.843 -7.85522 -1448.47 GPRESSAVG: 3075000 985.278 -189.934 99.7231 -192.506 421.596 5.11687 135.289 -4.56495 -1447.97 TIMING: 3075000 CPU: 71537.9, 0.0234647/step Wall: 71537.9, 0.0234647/step, 19.065 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3075000 6435.1884 12170.1135 4967.7035 233.3678 -113345.6810 1105.7941 2.4957 0.0000 35247.3978 -53183.6202 308.8158 -88431.0180 -52996.6938 309.2464 -12456.6402 -60.5268 455379.9466 -12.2436 -13.6990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3075000 WRITING COORDINATES TO DCD FILE AT STEP 3075000 WRITING COORDINATES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART VELOCITIES SMD 3075100 -23.3945 -5.19503 -23.7069 0 0 -115.757 PRESSURE: 3075100 -11508 -33.8394 434.969 -33.8394 -12483.2 234.579 451.014 224.939 -14081.2 GPRESSURE: 3075100 776.976 -80.1451 265.458 -56.0398 -206.244 152.928 331.095 183.529 -1770.77 PRESSAVG: 3075100 932.196 -23.2409 168.576 -23.2409 357.474 75.0675 182.896 65.4973 -1295.78 GPRESSAVG: 3075100 936.361 -20.4767 156.613 -33.951 351.989 78.4678 181.728 56.9509 -1297.56 ENERGY: 3075100 6298.4430 12304.6680 4983.1027 239.7764 -113491.7832 1240.5928 2.0423 0.0000 35237.5948 -53185.5633 308.7299 -88423.1580 -53000.8655 309.1603 -12690.8008 -400.0122 455575.2082 -2.0383 -3.0706 SMD 3075200 -23.5869 -5.07507 -23.6957 0 0 -116.608 PRESSURE: 3075200 -10518.4 274.86 448.748 274.86 -11315.3 -7.70484 463.879 -11.0127 -13258.8 GPRESSURE: 3075200 1501.08 110.665 158.318 64.6908 897.024 -79.8558 355.563 -89.9449 -1289.9 PRESSAVG: 3075200 842.627 -99.0492 159.433 -99.0492 411.041 -16.3788 172.038 -22.3183 -1263.79 GPRESSAVG: 3075200 835.676 -112.896 174.058 -94.232 414.123 -21.6401 171.876 -18.8163 -1258.66 ENERGY: 3075200 6256.3035 12294.7300 5022.2959 246.4488 -113261.7828 1092.0156 3.7525 0.0000 35190.0786 -53156.1581 308.3136 -88346.2366 -52970.5215 309.0830 -11697.4959 369.4022 454585.3417 -3.3747 -2.9537 SMD 3075300 -23.929 -4.86008 -24.0492 0 0 -92.1147 PRESSURE: 3075300 -11110.4 -323.177 438.07 -323.177 -11745.8 189.831 447.889 181.712 -13664.3 GPRESSURE: 3075300 871.512 4.33672 333.413 -310.918 150.454 195.622 514.891 145.104 -1443.18 PRESSAVG: 3075300 942.102 -123.928 71.1712 -123.928 405.019 101.808 81.3437 95.4306 -1356.37 GPRESSAVG: 3075300 946.397 -108.459 70.3213 -119.933 408.221 106.271 70.7366 90.7935 -1358.56 ENERGY: 3075300 6380.0611 12264.4865 4936.1638 254.8646 -113341.6367 1100.2266 2.5798 0.0000 35225.7807 -53177.4736 308.6264 -88403.2543 -52997.8411 308.9458 -12173.4810 -140.4055 455601.9391 -3.0831 -1.3142 SMD 3075400 -24.0622 -4.43226 -24.2222 0 0 -80.1667 PRESSURE: 3075400 -11173.6 -374.31 127.664 -374.31 -11387.9 -71.9412 138.296 -86.7175 -13515.5 GPRESSURE: 3075400 973.93 -142.648 0.489619 -149.306 560.735 -45.0211 96.4786 79.2208 -1205.06 PRESSAVG: 3075400 899.856 -32.2793 68.1729 -32.2793 519.334 120.268 78.8819 112.586 -1398.6 GPRESSAVG: 3075400 905.988 -38.3477 58.9824 -28.8592 522.487 114.615 89.9781 114.514 -1393.54 ENERGY: 3075400 6345.3724 12229.7629 5008.9200 240.8825 -113269.5791 1019.3053 4.3553 0.0000 35252.2231 -53168.7576 308.8581 -88420.9807 -52990.9233 309.1580 -12025.6802 109.8698 456097.0336 6.8622 11.6439 SMD 3075500 -24.1693 -4.28967 -23.9369 0 0 -100.058 PRESSURE: 3075500 -11803 -315.918 -145.183 -315.918 -12261.6 -214.664 -132.684 -223.354 -13693.6 GPRESSURE: 3075500 336.865 61.7183 -86.9843 -53.8975 179.011 -102.049 29.6555 -133.205 -1579.4 PRESSAVG: 3075500 822.883 -88.1662 38.3082 -88.1662 524.869 11.462 50.6399 0.336539 -1335.44 GPRESSAVG: 3075500 818.391 -90.7875 40.553 -92.5218 520.547 19.5509 52.2405 -0.282606 -1337.21 ENERGY: 3075500 6435.0306 12276.7162 5007.9995 252.7387 -113518.1568 1260.4200 3.4676 0.0000 35145.6627 -53136.1215 307.9244 -88281.7842 -52947.7622 309.1264 -12586.0637 -354.5090 456103.3740 4.1047 0.5761 SMD 3075600 -24.286 -4.68495 -24.1372 0 0 -86.2068 PRESSURE: 3075600 -11089.2 -13.6875 160.14 -13.6875 -11871.1 252.655 163.89 234.422 -13721.6 GPRESSURE: 3075600 852.342 87.9087 74.9008 131.877 595.518 305.321 157.429 168.342 -1322.52 PRESSAVG: 3075600 834.785 -43.6324 -47.9134 -43.6324 535.57 -8.31764 -40.6815 -24.4513 -1381.11 GPRESSAVG: 3075600 825.762 -39.7085 -43.5738 -46.3211 549.264 -15.5575 -38.4986 -19.0996 -1381.7 ENERGY: 3075600 6314.7191 12314.5355 5035.6344 247.6720 -113305.1639 1141.2804 3.6113 0.0000 35152.4881 -53095.2231 307.9842 -88247.7112 -52911.4441 309.4293 -12227.2989 41.7794 456615.1774 -3.5861 -2.2235 SMD 3075700 -24.0456 -4.67388 -24.3208 0 0 -73.5212 PRESSURE: 3075700 -11296.2 -25.3087 503.904 -25.3087 -11945.2 277.336 506.635 263.7 -13418.9 GPRESSURE: 3075700 810.275 -100.696 430.197 258.307 565.537 303.168 334.95 158.276 -1260.52 PRESSAVG: 3075700 708.014 -129.032 87.2583 -129.032 542.59 156.709 88.6647 140.434 -1239.95 GPRESSAVG: 3075700 716.045 -139.431 80.4598 -130.076 531.851 162.186 87.406 133.897 -1235.16 ENERGY: 3075700 6252.2493 12098.1333 4976.1461 247.3269 -113233.2362 1156.7030 3.9902 0.0000 35405.4235 -53093.2640 310.2003 -88498.6874 -52904.6676 309.8699 -12220.0815 38.4313 456148.7079 3.5513 4.2448 SMD 3075800 -24.1518 -4.48074 -23.7174 0 0 -115.518 PRESSURE: 3075800 -11118.6 -405.948 227.497 -405.948 -11911.7 191.532 236.246 170.045 -13306.2 GPRESSURE: 3075800 921.581 -276.927 235.623 -175.208 715.003 127.201 323.624 104.486 -1097.72 PRESSAVG: 3075800 604.85 -69.7712 68.8315 -69.7712 597.664 127.483 79.0844 109.915 -1313.41 GPRESSAVG: 3075800 606.375 -67.2188 73.4916 -70.9714 591.478 127.954 73.3282 100.895 -1318.62 ENERGY: 3075800 6301.1817 12207.8347 4985.6577 256.6663 -113422.1181 1213.3669 3.1782 0.0000 35309.5698 -53144.6628 309.3605 -88454.2327 -52958.0605 308.7530 -12112.1833 179.6203 455752.1195 -36.9666 -40.2551 SMD 3075900 -24.5286 -4.24444 -24.0807 0 0 -90.3452 PRESSURE: 3075900 -11563.9 72.2157 177.834 72.2157 -11990.1 -110.633 189.857 -125.901 -13101.8 GPRESSURE: 3075900 830.848 140.432 185.533 129.878 513.598 -29.1409 106.101 -37.1582 -833.927 PRESSAVG: 3075900 784.313 -126.027 86.4654 -126.027 405.275 72.4175 96.6417 54.1869 -1241.62 GPRESSAVG: 3075900 777.398 -123.824 85.1651 -120.4 414.164 69.5759 95.7584 64.9784 -1236.84 ENERGY: 3075900 6317.0344 12288.8366 4953.2070 247.3940 -113161.1946 1061.8106 1.7746 0.0000 35092.5951 -53198.5422 307.4595 -88291.1373 -53021.0234 308.4115 -12218.6082 170.1732 456142.8273 -17.3430 -15.0915 SMD 3076000 -24.8235 -4.3738 -23.9407 0 0 -100.142 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3076000 -11142.5 -174.643 374.37 -174.643 -11909.1 311.677 398.43 306.748 -13056.8 GPRESSURE: 3076000 607.299 -24.1417 271.383 -70.2 245.655 137.051 206.896 240.395 -1071.51 PRESSAVG: 3076000 817.238 -0.411264 131.25 -0.411264 401.45 142.399 147.285 133.647 -1221.94 GPRESSAVG: 3076000 808.36 2.3727 131.306 -7.00729 407.827 149.576 147.637 135.673 -1231.31 TIMING: 3076000 CPU: 71561.4, 0.0234619/step Wall: 71561.4, 0.0234619/step, 19.0563 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3076000 6372.3937 12226.7439 4964.9385 242.5425 -113264.3976 1169.0321 2.6761 0.0000 35141.2478 -53144.8231 307.8858 -88286.0709 -52962.4925 308.3694 -12036.0896 -72.8522 455703.6214 -1.0848 -5.0401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3076000 WRITING COORDINATES TO DCD FILE AT STEP 3076000 WRITING COORDINATES TO RESTART FILE AT STEP 3076000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3076000 FINISHED WRITING RESTART VELOCITIES SMD 3076100 -24.2925 -4.68976 -23.8338 0 0 -107.636 PRESSURE: 3076100 -11058.2 -315.943 142.148 -315.943 -11889.8 259.876 159.171 251.794 -13425.5 GPRESSURE: 3076100 860.308 66.8564 59.3369 -11.1435 247.702 311.093 140.947 303.885 -1188.72 PRESSAVG: 3076100 778.734 -116.714 52.6896 -116.714 451.885 130.351 76.2775 124.083 -1105.59 GPRESSAVG: 3076100 796.409 -116.742 44.0497 -116.161 433.156 124.186 78.8138 124.471 -1097.19 ENERGY: 3076100 6375.0182 12320.7110 4991.6659 230.2465 -113318.6281 1279.8609 2.0451 0.0000 34924.1554 -53194.9250 305.9837 -88119.0804 -53015.2203 308.2242 -12124.5082 -26.9024 455712.8349 41.6752 44.1235 SMD 3076200 -23.9183 -5.01185 -23.7571 0 0 -113.034 PRESSURE: 3076200 -10836.7 -187.026 127.247 -187.026 -11899.7 151.588 139.36 131.185 -13458.6 GPRESSURE: 3076200 1080.76 -127.289 -36.3302 -162.485 511.58 169.701 132.778 225.306 -1188.69 PRESSAVG: 3076200 834.689 -85.4068 20.3312 -85.4068 320.3 120.084 37.2893 109.369 -1254.99 GPRESSAVG: 3076200 836.705 -98.8889 32.6932 -77.6337 329.64 131.692 41.74 102.66 -1255.28 ENERGY: 3076200 6406.2984 12220.9668 5036.9423 235.3183 -113448.8572 1424.1651 1.9229 0.0000 34928.8418 -53194.4017 306.0248 -88123.2435 -53010.9967 308.1520 -12065.0012 134.5497 456171.4097 -33.3325 -29.6448 LDB: ============= START OF LOAD BALANCING ============== 71610.4 LDB: ============== END OF LOAD BALANCING =============== 71610.4 SMD 3076300 -23.9038 -5.12153 -23.8102 0 0 -109.416 PRESSURE: 3076300 -12015 51.3824 30.5434 51.3824 -12153.1 270.851 30.4708 257.689 -14077.9 GPRESSURE: 3076300 167.737 6.09448 101.839 -18.1685 136.605 285.388 54.4684 277.723 -1838.27 PRESSAVG: 3076300 775.804 -120.999 119.269 -120.999 413.801 159.156 123.857 142.707 -1207.85 GPRESSAVG: 3076300 772.895 -114.325 118.738 -137.594 415.873 150.673 113.677 145.287 -1216.47 ENERGY: 3076300 6328.4089 12174.3595 5042.0244 245.2859 -113316.5344 1040.9422 1.8558 0.0000 35289.9718 -53193.6859 309.1888 -88483.6577 -53007.6698 309.0074 -12748.6951 -511.3093 456557.7140 -6.0811 -9.2343 LDB: ============= START OF LOAD BALANCING ============== 71612.8 LDB: TIME 71612.8 LOAD: AVG 1.54714 MAX 1.60845 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26322 LDB: TIME 71612.8 LOAD: AVG 1.54714 MAX 1.60845 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26322 LDB: ============== END OF LOAD BALANCING =============== 71612.8 SMD 3076400 -23.8874 -5.02709 -23.918 0 0 -101.994 PRESSURE: 3076400 -11616.7 -275.052 261.751 -275.052 -11623.8 174.041 256.286 172.514 -12638.6 GPRESSURE: 3076400 922.624 -266.039 197.675 -134.24 865.07 257.597 314.961 124.672 -436.807 PRESSAVG: 3076400 707.563 -149.914 58.966 -149.914 483.345 84.4057 56.0776 75.338 -1133.7 GPRESSAVG: 3076400 710.186 -146.455 57.6688 -144.007 489.735 85.5168 55.7381 83.9534 -1130.75 ENERGY: 3076400 6310.1003 12228.7510 5040.7026 254.3480 -113554.9132 1362.5439 1.9930 0.0000 35170.2374 -53186.2369 308.1397 -88356.4743 -53002.0644 309.6853 -11959.6839 450.2955 454819.8359 19.0700 23.0575 SMD 3076500 -23.9243 -5.19723 -23.857 0 0 -106.3 PRESSURE: 3076500 -11969.1 -461.562 469.732 -461.562 -12239.3 205.015 464.665 191.253 -13174.6 GPRESSURE: 3076500 234.663 -416.871 341.311 -382.17 21.4167 374.355 256.411 264.597 -1178.03 PRESSAVG: 3076500 712.221 -242.233 101.494 -242.233 428.112 148.565 95.8412 141.507 -1110.48 GPRESSAVG: 3076500 712.801 -239.038 99.2034 -234.889 422.881 144.099 96.5428 129.494 -1116.54 ENERGY: 3076500 6249.6274 12295.9891 5010.3915 258.6880 -113121.9461 773.5928 2.7597 0.0000 35350.2520 -53180.6456 309.7169 -88530.8976 -52987.1918 308.9671 -12461.0045 -307.3158 455566.5132 9.9510 6.3816 SMD 3076600 -23.9143 -5.16003 -24.0654 0 0 -91.8957 PRESSURE: 3076600 -10995.2 -447.611 371.351 -447.611 -10859.9 73.239 377.729 65.4752 -13035.8 GPRESSURE: 3076600 1196.97 -175.282 401.994 -295.788 1328.63 260.441 320.044 255.345 -976.932 PRESSAVG: 3076600 822.912 -193.411 56.0138 -193.411 429.153 101.533 54.6685 90.0655 -1225.89 GPRESSAVG: 3076600 815.952 -187.885 58.2918 -193.136 417.257 99.239 49.4936 100.232 -1214.44 ENERGY: 3076600 6290.9788 12299.9945 4999.3030 217.3873 -113417.2961 1333.0159 3.5494 0.0000 35092.6147 -53180.4526 307.4597 -88273.0673 -52997.9239 308.1855 -11630.3141 516.2231 455874.1092 8.7254 6.2575 SMD 3076700 -23.4247 -5.38735 -24.128 0 0 -87.6144 PRESSURE: 3076700 -11581.1 -277.653 330.065 -277.653 -12182.2 93.6497 343.771 89.8003 -13261.4 GPRESSURE: 3076700 488.146 0.109351 308.707 67.2935 -44.4882 196.103 424.634 206.297 -1364.43 PRESSAVG: 3076700 721.195 -155.707 93.5244 -155.707 467.671 7.72098 100.723 0.414595 -1238.73 GPRESSAVG: 3076700 724.235 -167.269 91.9086 -148.148 475.706 9.34985 111.278 0.089563 -1245.21 ENERGY: 3076700 6359.2382 12303.3256 5021.2052 241.9224 -113165.7766 1045.5234 4.1631 0.0000 34979.3012 -53211.0976 306.4669 -88190.3988 -53025.2821 308.1656 -12341.5749 -306.9247 457653.5591 -16.6214 -15.0910 SMD 3076800 -23.2005 -5.28744 -23.4256 0 0 -136.483 PRESSURE: 3076800 -11061 -174.093 295.809 -174.093 -11947.3 -492.291 312.336 -497.073 -13019.3 GPRESSURE: 3076800 1091.75 22.5854 184.286 55.494 246.385 -281.909 212.892 -314.029 -964.185 PRESSAVG: 3076800 831.612 38.7464 143.535 38.7464 404.095 -10.4189 158.118 -16.8516 -1165.63 GPRESSAVG: 3076800 833.753 42.7595 139.535 34.5195 402.228 -12.1543 158.638 -9.11046 -1161.53 ENERGY: 3076800 6280.0555 12081.8382 5012.6883 254.8113 -113425.2889 1304.9725 4.0166 0.0000 35284.8256 -53202.0809 309.1437 -88486.9065 -53015.9105 308.7299 -12009.1866 124.6512 455812.6743 23.3576 24.8163 SMD 3076900 -23.1381 -4.84188 -23.5673 0 0 -126.71 PRESSURE: 3076900 -11260.1 -36.8213 197.787 -36.8213 -11732.3 192.31 221.272 180.944 -12734.9 GPRESSURE: 3076900 1008.08 -2.63124 269.322 -145.241 580.846 286.608 202.178 54.6403 -537.496 PRESSAVG: 3076900 752.482 -65.775 103.482 -65.775 516.885 61.8591 127.836 53.588 -1236.76 GPRESSAVG: 3076900 755.491 -66.2173 115.342 -77.6533 520.422 56.7924 115.226 42.5578 -1235.48 ENERGY: 3076900 6249.6078 12089.5225 5014.4871 251.2659 -113495.0208 1366.1025 2.3703 0.0000 35309.0327 -53212.6319 309.3558 -88521.6647 -53029.1198 308.7340 -11909.0853 350.4757 454877.9523 10.8700 13.4784 SMD 3077000 -23.6953 -4.86802 -23.9938 0 0 -97.1439 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3077000 -11300.8 273.597 107.677 273.597 -12135 -345.698 127.943 -369.777 -13149.7 GPRESSURE: 3077000 900.047 218.121 191.105 271.654 275.488 -275.251 132.286 -64.4629 -1069.55 PRESSAVG: 3077000 671.715 -50.9185 88.1839 -50.9185 441.431 -34.5241 107.095 -50.864 -1155.6 GPRESSAVG: 3077000 666.179 -60.2872 83.9159 -45.8922 440.901 -26.1862 119.932 -45.8937 -1159.67 TIMING: 3077000 CPU: 71584.8, 0.0234381/step Wall: 71584.8, 0.0234381/step, 19.0305 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3077000 6266.6355 12208.6922 5077.7148 265.4061 -113511.2822 1248.9378 3.2101 0.0000 35179.5419 -53261.1438 308.2213 -88440.6857 -53078.6583 309.6402 -12195.1783 35.3292 455563.6975 -14.1501 -17.5305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3077000 WRITING COORDINATES TO DCD FILE AT STEP 3077000 WRITING COORDINATES TO RESTART FILE AT STEP 3077000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3077000 FINISHED WRITING RESTART VELOCITIES SMD 3077100 -24.1742 -5.15382 -23.8775 0 0 -105.294 PRESSURE: 3077100 -11849.9 -287.5 449.462 -287.5 -12100.7 -102.505 473.514 -130.073 -13160 GPRESSURE: 3077100 507.476 -333.628 110.199 -130.333 282.269 -112.321 232.121 -23.4757 -1300.76 PRESSAVG: 3077100 626.439 -132.692 78.181 -132.692 433.362 35.3435 101.422 11.3335 -1090.22 GPRESSAVG: 3077100 630.571 -118.411 68.6489 -126.298 427.723 34.9393 92.2151 2.94782 -1092.32 ENERGY: 3077100 6391.6736 12162.8106 5066.1847 266.9194 -113421.1385 1254.5505 3.2839 0.0000 35014.1045 -53261.6113 306.7718 -88275.7158 -53080.2429 308.2713 -12370.1771 -170.3377 456950.0323 -10.1403 -11.3417 SMD 3077200 -24.2895 -5.16433 -23.8776 0 0 -105.36 PRESSURE: 3077200 -12032.4 65.735 443.436 65.735 -11861.5 289.427 474.729 254.483 -13558.2 GPRESSURE: 3077200 415.056 -224.596 407.313 -35.4229 475.972 40.6068 202.29 66.7696 -1362.41 PRESSAVG: 3077200 643.975 -44.3799 29.0953 -44.3799 462.653 42.2553 56.1141 7.87981 -1045.57 GPRESSAVG: 3077200 641.914 -47.16 43.9515 -58.5206 469.248 34.5118 62.0099 8.24045 -1045.93 ENERGY: 3077200 6350.7887 12244.6744 4993.5399 247.5614 -113508.4187 1272.6674 4.4153 0.0000 35144.2018 -53250.5697 307.9116 -88394.7715 -53065.3062 308.4229 -12484.0356 -157.1281 456260.3896 20.3540 21.7443 SMD 3077300 -24.236 -4.91339 -24.1665 0 0 -85.3534 PRESSURE: 3077300 -10594.5 -337.72 -58.4639 -337.72 -11196.7 135.982 -34.2102 103.752 -13290.9 GPRESSURE: 3077300 1064.21 -385.856 19.5406 -216.41 738.857 -19.7796 10.194 -80.2745 -1404.48 PRESSAVG: 3077300 748.549 -60.6362 92.4308 -60.6362 402.055 59.8187 114.314 28.5964 -1156.13 GPRESSAVG: 3077300 745.76 -64.7514 89.2799 -52.7862 391.289 57.2601 118.295 30.6174 -1150.09 ENERGY: 3077300 6327.7213 12321.9777 5035.7395 247.4328 -113306.2149 1158.6772 3.0583 0.0000 34870.6105 -53340.9976 305.5146 -88211.6081 -53155.7878 308.5368 -11694.0351 132.8632 455689.3118 -1.8420 -4.3470 SMD 3077400 -24.3867 -4.76543 -23.8829 0 0 -105.128 PRESSURE: 3077400 -11044.9 -245.297 -119.982 -245.297 -11248.7 -12.3945 -100.459 -36.413 -12710.1 GPRESSURE: 3077400 824.166 -429.172 47.5474 -117.091 716.618 -52.1279 -75.5527 -184.102 -662.18 PRESSAVG: 3077400 882.153 -140.004 106.142 -140.004 382.505 18.4394 128.494 -8.88807 -1316.6 GPRESSAVG: 3077400 881.779 -133.334 94.2983 -144.16 379.483 26.9545 134.828 -13.9047 -1319.68 ENERGY: 3077400 6353.1693 12136.4897 5050.1326 237.6828 -113429.6218 1283.5764 2.2023 0.0000 35152.8064 -53213.5622 307.9870 -88366.3686 -53026.7061 307.9388 -11667.9150 292.8680 455519.4975 -17.3136 -19.4742 SMD 3077500 -24.2365 -4.81595 -23.6878 0 0 -118.754 PRESSURE: 3077500 -11817.2 170.015 -272.887 170.015 -11662 394.741 -242.842 367.457 -13894.3 GPRESSURE: 3077500 154.617 13.6296 -36.3168 -67.1564 441.73 394.626 -94.0783 95.4145 -1567.42 PRESSAVG: 3077500 713.923 -41.3336 43.29 -41.3336 466.256 107.598 71.6229 80.2562 -1147.76 GPRESSAVG: 3077500 719.239 -50.8139 41.422 -44.4005 471.266 109.098 69.1934 87.1243 -1137.37 ENERGY: 3077500 6430.5939 12192.7113 5047.1157 250.8306 -113459.5326 1200.8765 3.3906 0.0000 35167.1961 -53166.8177 308.1131 -88334.0139 -52985.6867 308.4253 -12457.8417 -323.6924 456458.3791 10.8051 17.7108 SMD 3077600 -23.8043 -4.63619 -24.2051 0 0 -82.8839 PRESSURE: 3077600 -11597.9 171.378 -62.5266 171.378 -11751.8 -183.866 -34.4488 -206.737 -13079.6 GPRESSURE: 3077600 384.179 -7.20351 -72.4812 13.6272 420.425 -149.206 -80.3225 -73.1488 -973.996 PRESSAVG: 3077600 802.936 -203.073 140.257 -203.073 489.619 34.8384 166.905 10.3333 -1235.94 GPRESSAVG: 3077600 800.84 -197.076 148.164 -191.568 499.412 40.7431 165.266 8.935 -1239.28 ENERGY: 3077600 6352.1100 12237.0182 5034.1195 237.1300 -113502.1269 1213.3202 2.8005 0.0000 35186.6856 -53238.9428 308.2839 -88425.6284 -53054.5253 309.2882 -12143.0672 -56.4638 456635.6587 18.8733 20.3239 SMD 3077700 -23.7206 -5.10272 -23.7306 0 0 -115.916 PRESSURE: 3077700 -11977.8 -63.4665 91.2871 -63.4665 -11839.4 176.831 121.086 152.969 -13698.7 GPRESSURE: 3077700 428.505 -62.2434 -48.856 -33.4788 407.119 121.076 40.9201 313.645 -1431.54 PRESSAVG: 3077700 717.575 -169.987 38.0063 -169.987 502.741 27.0093 69.0083 3.91978 -1213.6 GPRESSAVG: 3077700 721.641 -175.61 37.2325 -160.211 508.155 29.7831 61.9369 11.2212 -1217.88 ENERGY: 3077700 6298.0123 12184.9825 5047.3267 218.3096 -113484.6888 1231.1820 3.3919 0.0000 35291.0546 -53210.4293 309.1983 -88501.4839 -53023.4322 309.0273 -12505.2974 -198.6378 455974.6029 2.2373 3.9733 SMD 3077800 -23.85 -4.98724 -23.1971 0 0 -153.055 PRESSURE: 3077800 -11704.4 -457.426 279.747 -457.426 -11374.3 216.346 303.791 190.377 -13310.3 GPRESSURE: 3077800 1046.57 -276.999 70.1528 -238.214 791.095 183.595 77.4063 175.919 -1051.2 PRESSAVG: 3077800 760.682 -71.2983 -13.4204 -71.2983 638.528 64.0058 12.024 42.4047 -1422.19 GPRESSAVG: 3077800 757.073 -64.5088 -20.0219 -80.9137 629.01 54.8497 14.7212 35.6934 -1420.94 ENERGY: 3077800 6292.5719 12219.8231 5016.5402 259.7115 -113698.5181 1331.1205 4.2457 0.0000 35328.5074 -53245.9977 309.5264 -88574.5051 -53065.6050 309.0721 -12129.6709 262.1574 455986.9172 -7.6602 -11.6172 SMD 3077900 -24.0682 -4.64439 -23.9035 0 0 -104.048 PRESSURE: 3077900 -11504.1 -270.687 207.292 -270.687 -12319.5 290.341 234.106 278.393 -13753.4 GPRESSURE: 3077900 696.56 -94.0555 91.9823 -175.567 -15.7451 236.209 253.105 222.562 -1552.34 PRESSAVG: 3077900 677.249 -105.131 224.746 -105.131 544.968 123.759 252.65 101.546 -1205.23 GPRESSAVG: 3077900 672.802 -105.014 232.283 -104.371 540.45 118.406 251.404 94.3576 -1205.41 ENERGY: 3077900 6300.3789 12318.6536 5001.4151 260.5453 -113563.3568 1317.6817 2.3550 0.0000 35122.5977 -53239.7295 307.7224 -88362.3272 -53045.5692 309.2621 -12525.6287 -290.5071 456705.2978 5.6633 2.6131 SMD 3078000 -23.9648 -4.46726 -23.4036 0 0 -138.846 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3078000 -11673.7 -246.494 150.451 -246.494 -11405.5 110.505 173.418 109.524 -12563.3 GPRESSURE: 3078000 647.868 -156.269 70.0323 -153.016 813.187 -40.0793 139.772 -73.1831 -691.975 PRESSAVG: 3078000 676.587 -71.6716 111.908 -71.6716 561.256 230.357 135.716 221.824 -1291.91 GPRESSAVG: 3078000 682.351 -69.6813 114.02 -69.9325 560.1 236.063 140.871 216.529 -1296.38 TIMING: 3078000 CPU: 71608.2, 0.0234248/step Wall: 71608.2, 0.0234248/step, 19.0131 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3078000 6373.5235 12212.2862 5054.9070 243.8625 -113649.2299 1439.2505 1.7427 0.0000 35051.3064 -53272.3510 307.0977 -88323.6575 -53090.4959 308.8852 -11880.8196 256.3601 455987.9534 -18.0231 -17.9777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3078000 WRITING COORDINATES TO DCD FILE AT STEP 3078000 WRITING COORDINATES TO RESTART FILE AT STEP 3078000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3078000 FINISHED WRITING RESTART VELOCITIES SMD 3078100 -23.8498 -4.76643 -23.0417 0 0 -164.059 PRESSURE: 3078100 -12053.5 206.881 -235.794 206.881 -12712.4 230.772 -208.812 228.607 -13424.1 GPRESSURE: 3078100 159.195 68.0374 -69.3349 163.453 -224.261 129.879 6.32885 -7.14637 -1402.87 PRESSAVG: 3078100 581.094 -30.2045 155.971 -30.2045 487.078 164.865 182.552 165.379 -1135.19 GPRESSAVG: 3078100 586.222 -32.9957 149.143 -39.2163 498.464 170.379 179.972 174.726 -1132.77 ENERGY: 3078100 6335.1594 12331.3256 5009.4724 239.5139 -113320.3580 1022.4388 0.7237 0.0000 35083.8811 -53297.8432 307.3831 -88381.7243 -53108.2920 308.5356 -12730.0034 -489.3136 456784.4568 -22.3380 -16.0263 SMD 3078200 -23.7506 -5.11076 -23.8053 0 0 -111.076 PRESSURE: 3078200 -11440.5 283.133 153.952 283.133 -11261.4 466.398 171.531 460.624 -13296.2 GPRESSURE: 3078200 1056.95 -36.9479 0.153234 40.7952 939.749 197.39 44.6914 90.6501 -1077.29 PRESSAVG: 3078200 657.301 -16.7796 94.3527 -16.7796 443.27 248.114 115.473 244.635 -1111.01 GPRESSAVG: 3078200 655.138 -30.2223 94.5901 -10.0507 442.741 233.823 118.884 240.896 -1102.1 ENERGY: 3078200 6263.9880 12272.2542 5042.7480 251.8850 -113558.7373 1276.2174 0.7168 0.0000 35117.6684 -53333.2595 307.6792 -88450.9278 -53146.8266 308.8298 -11999.3757 306.4685 455574.9030 -3.4786 -1.4071 SMD 3078300 -23.9483 -5.05149 -23.796 0 0 -111.794 PRESSURE: 3078300 -12038.3 361.836 616.201 361.836 -11751.1 492.718 640.657 487.148 -12938 GPRESSURE: 3078300 981.168 102.646 472.892 252.295 518.948 388.571 392.824 466.598 -759.255 PRESSAVG: 3078300 886.192 60.4034 111.768 60.4034 504.24 196.379 133.215 191.922 -1349.25 GPRESSAVG: 3078300 886.454 70.9696 123.047 56.6553 496.775 200.121 125.397 200.551 -1357.07 ENERGY: 3078300 6352.8683 12185.7393 4997.6689 250.5727 -113784.8693 1455.4860 1.5845 0.0000 35213.6500 -53327.2998 308.5201 -88540.9498 -53143.4534 307.8650 -12242.4844 246.9540 455850.9048 13.7264 8.7214 SMD 3078400 -23.7191 -4.85758 -23.4043 0 0 -139.079 PRESSURE: 3078400 -11633.4 30.3837 -142.668 30.3837 -11806.8 -106.131 -127.957 -117.498 -13293.4 GPRESSURE: 3078400 842.432 -87.8009 -5.43196 -105.106 426.842 -62.917 64.4912 -165.054 -926.085 PRESSAVG: 3078400 728.118 -23.5839 99.5556 -23.5839 526.534 129.781 121.593 117.962 -1238.24 GPRESSAVG: 3078400 719.951 -24.0941 90.6478 -20.5927 531.062 126.241 126.862 115.551 -1241.55 ENERGY: 3078400 6434.2208 12103.4766 5041.7732 250.2274 -113792.7751 1456.0409 2.8464 0.0000 35109.5210 -53394.6688 307.6078 -88504.1898 -53211.6758 308.4609 -12244.5541 114.3963 456047.8653 5.4698 3.1548 SMD 3078500 -23.8798 -4.59935 -23.6584 0 0 -121.489 PRESSURE: 3078500 -10736.2 201.61 102.389 201.61 -11409.4 -9.50549 115.068 -21.348 -13455 GPRESSURE: 3078500 1176.12 133.685 71.5102 35.3841 843.203 -51.0757 81.7513 44.4316 -1232.91 PRESSAVG: 3078500 721.396 -27.9592 93.463 -27.9592 551.244 184.087 108.766 170.941 -1233.8 GPRESSAVG: 3078500 712.16 -27.6308 94.0561 -33.0175 544.401 194.592 109.866 166.046 -1227.29 ENERGY: 3078500 6324.1973 12083.9312 4986.1856 240.3089 -113478.1754 1307.7361 3.5285 0.0000 35136.9955 -53395.2923 307.8485 -88532.2878 -53214.2798 307.4605 -11866.8495 262.1377 456216.3008 12.9462 9.7585 SMD 3078600 -24.1804 -4.6808 -23.4397 0 0 -136.756 PRESSURE: 3078600 -11370 249.25 314.95 249.25 -11855.9 279.59 324.071 268.943 -13529.5 GPRESSURE: 3078600 742.796 5.16713 149.243 164.645 504.609 231.356 280.78 245.91 -1310.97 PRESSAVG: 3078600 790.813 -38.1683 54.5526 -38.1683 497.338 136.222 66.0678 124.796 -1304.7 GPRESSAVG: 3078600 795.582 -45.5407 44.0957 -26.2775 498.203 121.329 68.5064 132.255 -1310.58 ENERGY: 3078600 6356.2620 12131.9988 5020.2529 228.5207 -113689.3507 1311.9127 1.4999 0.0000 35176.3585 -53462.5451 308.1934 -88638.9036 -53271.0691 307.5802 -12251.8084 -21.1879 456725.1950 -5.5157 -5.5969 SMD 3078700 -24.2771 -4.44038 -23.3151 0 0 -145.485 PRESSURE: 3078700 -11320.9 128.034 241.653 128.034 -11510.5 301.572 253.482 291.045 -13544 GPRESSURE: 3078700 818.638 -104.683 160.836 -62.2606 507.815 229.095 233.984 105.056 -1223.59 PRESSAVG: 3078700 764.935 -21.0835 123.767 -21.0835 398.049 162.499 133.833 151.546 -1212.42 GPRESSAVG: 3078700 773.901 -17.3188 127.029 -30.2547 399.194 168.086 127.405 143.879 -1207.64 ENERGY: 3078700 6370.5512 12084.1579 5016.6708 239.5245 -113416.4762 1281.7600 2.0738 0.0000 34936.8164 -53484.9216 306.0947 -88421.7379 -53293.1915 307.4748 -12125.1306 34.2865 456823.9276 -16.4797 -11.5141 SMD 3078800 -24.2437 -4.28161 -23.4946 0 0 -133.081 PRESSURE: 3078800 -10707.3 55.5861 133.663 55.5861 -11642.8 462.062 146.842 449.701 -13115.5 GPRESSURE: 3078800 1089.79 34.7611 123.955 106.724 426.159 155.333 201.976 170.121 -897.485 PRESSAVG: 3078800 865.699 -18.4158 78.6749 -18.4158 448.193 205.358 90.896 193.144 -1280.71 GPRESSAVG: 3078800 873.519 -13.8628 85.0719 -25.138 444.472 219.14 84.6732 189.088 -1280.36 ENERGY: 3078800 6325.3672 11997.9150 4984.2764 249.3164 -113729.8768 1456.2261 2.0055 0.0000 35134.1740 -53580.5962 307.8238 -88714.7702 -53388.8430 307.3747 -11821.8479 206.1537 455169.9209 11.0593 12.5448 SMD 3078900 -23.92 -5.1011 -23.2247 0 0 -151.9 PRESSURE: 3078900 -11318.5 134.794 287.144 134.794 -12137.6 362.987 312.988 346.247 -13410.5 GPRESSURE: 3078900 532.841 44.7501 121.518 95.9413 187.385 -34.451 217.956 229.13 -1333.44 PRESSAVG: 3078900 833.247 -61.3479 137.839 -61.3479 223.917 213.401 156.946 199.909 -1032 GPRESSAVG: 3078900 823.24 -51.5653 139.329 -53.4481 238.307 197.252 165.693 209.623 -1037.87 ENERGY: 3078900 6357.4521 12287.0737 4989.7777 234.2647 -113390.8199 1080.3917 3.2280 0.0000 34914.2330 -53524.3992 305.8968 -88438.6321 -53337.8724 307.6991 -12288.8766 -204.4051 456414.2601 8.3893 7.8916 SMD 3079000 -23.9286 -5.15963 -23.4135 0 0 -138.856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3079000 -11729.9 -112.912 159.831 -112.912 -11814.6 410.67 179.226 395.401 -13150 GPRESSURE: 3079000 541.017 -81.5767 131.6 -279.89 353.004 376.34 201.09 263.183 -998.418 PRESSAVG: 3079000 763.778 120.631 179.088 120.631 316.947 230.087 205.553 213.394 -1141.18 GPRESSAVG: 3079000 763.608 109.548 178.78 109.893 310.142 246.594 201.571 203.805 -1131.35 TIMING: 3079000 CPU: 71631.6, 0.0234291/step Wall: 71631.6, 0.0234291/step, 19.0101 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3079000 6397.1428 12087.5161 4978.9808 240.5495 -113630.4864 1435.7151 2.8083 0.0000 34933.1072 -53554.6667 306.0622 -88487.7739 -53376.4933 307.3914 -12231.5178 -34.7994 456275.3409 -20.1516 -19.2014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3079000 WRITING COORDINATES TO DCD FILE AT STEP 3079000 WRITING COORDINATES TO RESTART FILE AT STEP 3079000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3079000 FINISHED WRITING RESTART VELOCITIES SMD 3079100 -24.1832 -5.08415 -23.6054 0 0 -125.591 PRESSURE: 3079100 -11532.1 173.641 509.457 173.641 -12197.3 422.939 519.403 411.484 -12876 GPRESSURE: 3079100 327.254 189.831 287.502 188.615 43.2864 81.8358 112.967 206.204 -1254.66 PRESSAVG: 3079100 793.158 59.6537 151.467 59.6537 307.839 111.756 169.069 99.8858 -950.331 GPRESSAVG: 3079100 801.194 59.4321 149.612 60.5817 304.558 99.8967 167.418 113.559 -955.564 ENERGY: 3079100 6378.9691 12194.6446 4991.9473 245.8685 -113235.4082 1040.2664 1.2891 0.0000 34867.7431 -53514.6801 305.4895 -88382.4232 -53332.7382 306.7829 -12201.7902 -294.7073 457495.2697 50.2219 50.0626 SMD 3079200 -24.2019 -4.64385 -23.4977 0 0 -133.144 PRESSURE: 3079200 -11755.9 -404.205 155.393 -404.205 -12417.1 235.346 169.752 223.413 -13767.8 GPRESSURE: 3079200 468.644 -125.947 173.265 -215.033 75.4978 207.816 151.13 324.814 -1495.86 PRESSAVG: 3079200 727.867 45.4503 177.122 45.4503 330.395 261.662 188.358 248.915 -1145.56 GPRESSAVG: 3079200 723.327 44.6243 174.393 55.8994 336.899 255.794 198.216 240.53 -1144.39 ENERGY: 3079200 6329.5444 12088.5657 4983.4466 235.5725 -113277.8184 1012.5477 1.1408 0.0000 35102.0267 -53524.9740 307.5421 -88627.0007 -53333.6540 307.5215 -12646.9447 -317.2394 457179.6203 -29.0999 -28.0545 SMD 3079300 -23.9379 -4.67916 -23.0864 0 0 -161.788 PRESSURE: 3079300 -11429.5 -102.739 466.798 -102.739 -11857.9 624.462 484.341 615.235 -13205.6 GPRESSURE: 3079300 1044.26 315.624 338.396 116.576 511.355 415.358 396.276 282.055 -988.801 PRESSAVG: 3079300 785.132 -7.81566 94.0467 -7.81566 404.825 133.92 106.769 123.714 -1161.33 GPRESSAVG: 3079300 780.383 -5.33198 100.672 -7.45404 410.894 145.153 92.1534 120.131 -1163.6 ENERGY: 3079300 6391.0829 12103.1166 4983.6762 238.8582 -113731.4069 1344.8189 2.7912 0.0000 35101.5185 -53565.5444 307.5377 -88667.0629 -53374.5088 307.9291 -12164.3393 188.9386 455238.8159 9.5421 9.2262 SMD 3079400 -24.0413 -4.66266 -23.7622 0 0 -114.903 PRESSURE: 3079400 -11741.2 -306.912 15.6299 -306.912 -11495.5 334.372 26.6326 320.131 -13224.9 GPRESSURE: 3079400 762.46 -294.579 -40.3725 -230.61 456.569 93.5938 95.3537 22.0103 -1073.67 PRESSAVG: 3079400 708.956 -89.8139 125.685 -89.8139 550.388 150.038 141.779 138.136 -1202.43 GPRESSAVG: 3079400 717.702 -102.454 129.831 -95.13 538.268 147.64 151.43 135.678 -1207.54 ENERGY: 3079400 6346.2159 12316.0913 5016.6093 246.0465 -113498.6549 1046.4012 2.1001 0.0000 35055.5009 -53469.6896 307.1345 -88525.1906 -53282.7216 307.4570 -12153.8492 48.4542 455891.4831 18.9720 16.1440 SMD 3079500 -24.1689 -4.98554 -23.703 0 0 -119.09 PRESSURE: 3079500 -11967.8 -147.726 77.5965 -147.726 -12148.6 589.295 78.5661 567.479 -13403.7 GPRESSURE: 3079500 630.063 -19.7399 -94.8338 -70.5192 385.212 248.776 108.206 311.304 -1236.43 PRESSAVG: 3079500 572.583 -92.4632 264.561 -92.4632 515.343 160.638 265.282 143.832 -1081.53 GPRESSAVG: 3079500 572.24 -75.4286 258.874 -98.2136 521.784 160.822 265.791 151.91 -1079.69 ENERGY: 3079500 6360.3050 12089.0113 5079.8164 264.7374 -113693.1654 1270.3005 2.5037 0.0000 35115.5403 -53510.9508 307.6605 -88626.4911 -53321.9920 307.6818 -12506.6979 -73.7172 455232.1345 2.1310 4.7780 SMD 3079600 -24.0694 -4.85453 -23.4281 0 0 -138.255 PRESSURE: 3079600 -11432 89.3166 234.981 89.3166 -11313.8 289.967 249.293 270.777 -13236.9 GPRESSURE: 3079600 840.073 -82.8844 171.093 185.318 870.306 98.0158 315.339 203.834 -1362.39 PRESSAVG: 3079600 651.697 -93.9767 101.879 -93.9767 485.116 201.136 110.742 179.773 -1108.26 GPRESSAVG: 3079600 642.741 -98.2804 96.756 -95.1777 482.395 198.059 106.294 186.496 -1094.27 ENERGY: 3079600 6311.2192 12218.9524 5001.7134 249.3949 -113669.1323 1213.7261 2.6512 0.0000 35108.3187 -53563.1565 307.5973 -88671.4752 -53374.5560 307.6921 -11994.2257 115.9974 454706.6377 9.5167 10.2901 SMD 3079700 -23.5751 -4.5358 -23.8035 0 0 -112.242 PRESSURE: 3079700 -11190.9 -51.6429 -66.0954 -51.6429 -11243.4 190.271 -38.2288 175.664 -12354.7 GPRESSURE: 3079700 984.661 -165.152 -100.109 -76.008 1020.74 241.284 -74.0367 335.506 -376.458 PRESSAVG: 3079700 578.912 -95.4185 158.909 -95.4185 530.484 120.341 180.156 103.318 -1129 GPRESSAVG: 3079700 577.663 -102.968 175.859 -81.8296 535.946 128.133 173.537 98.8181 -1139.1 ENERGY: 3079700 6262.7308 12130.8221 5011.1109 262.8340 -113624.0777 1250.7534 2.8680 0.0000 35237.2236 -53465.7350 308.7266 -88702.9586 -53284.9353 307.9629 -11596.3458 542.9823 455246.3051 -6.5351 -8.4974 SMD 3079800 -23.4852 -4.56403 -23.4135 0 0 -139.409 PRESSURE: 3079800 -11849.3 -68.9983 142.863 -68.9983 -12299.9 149.39 187.584 132.547 -14042 GPRESSURE: 3079800 502.846 -196.866 27.7051 -156.291 79.0535 100.916 78.4165 273.151 -1413.37 PRESSAVG: 3079800 711.768 -34.2913 97.0634 -34.2913 475.253 104.344 134.16 92.1367 -1135.95 GPRESSAVG: 3079800 726.075 -31.3764 91.1212 -43.7606 477.444 101.633 135.993 95.8707 -1146.74 ENERGY: 3079800 6502.3214 12105.9716 5023.5896 246.6770 -113745.9791 1353.1831 4.7659 0.0000 35029.7069 -53479.7636 306.9085 -88509.4705 -53297.0679 308.7414 -12730.4158 -277.1579 455035.5330 17.0224 18.9275 SMD 3079900 -23.5727 -4.77153 -23.7475 0 0 -116.273 PRESSURE: 3079900 -11809.1 -322.13 189.893 -322.13 -12273.4 -151.958 216.49 -178.403 -14180.6 GPRESSURE: 3079900 473.931 -245.695 59.6834 -265.958 87.8598 -77.7568 251.895 122.467 -1640.72 PRESSAVG: 3079900 730.414 -146.829 95.3227 -146.829 449.599 86.5018 128.599 66.7098 -1141.61 GPRESSAVG: 3079900 721.733 -148.647 90.7887 -134.592 450.49 93.1604 134.932 71.3572 -1141.34 ENERGY: 3079900 6377.1909 12260.1487 5059.5658 230.7589 -113571.5538 1139.2366 4.0261 0.0000 35019.1027 -53481.5241 306.8156 -88500.6269 -53296.7735 308.0953 -12754.3620 -359.6419 454937.6283 12.8004 10.2926 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3080000 -23.517 -4.25123 -23.9998 0 0 -98.8139 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3080000 -11844.4 -184.57 249.01 -184.57 -11308.6 -278.524 264.972 -300.419 -13089.5 GPRESSURE: 3080000 703.969 -229.214 207.425 -73.8276 1231.82 -27.7257 125.681 -2.75698 -697.804 PRESSAVG: 3080000 615.076 -0.529917 147.826 -0.529917 576.808 53.4617 172.797 29.4169 -1231.34 GPRESSAVG: 3080000 623.386 5.91809 139.591 -10.0133 562.425 53.2721 165.078 18.9483 -1224.65 TIMING: 3080000 CPU: 71655, 0.0233022/step Wall: 71655, 0.0233022/step, 18.9007 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080000 6236.2533 12180.9341 5058.6488 242.7807 -113838.3356 1501.8929 3.0332 0.0000 35175.4775 -53439.3151 308.1857 -88614.7926 -53248.6857 308.2445 -12080.8216 412.6629 454329.7289 -13.1525 -12.9472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3080000 WRITING COORDINATES TO DCD FILE AT STEP 3080000 WRITING COORDINATES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART VELOCITIES SMD 3080100 -23.9441 -4.20678 -23.7088 0 0 -119.099 PRESSURE: 3080100 -11660.7 -270.244 522.484 -270.244 -11985 -18.6149 532.751 -38.2511 -13540.4 GPRESSURE: 3080100 868.934 -113.529 354.16 -335.553 336.607 100.298 289.677 5.92129 -1229.15 PRESSAVG: 3080100 638.847 -19.0774 108.704 -19.0774 545.118 76.5449 122.535 58.7611 -1132.56 GPRESSAVG: 3080100 634.195 -18.9738 110.075 -16.2269 550.685 67.5254 123.021 61.5665 -1128.26 ENERGY: 3080100 6401.0080 12200.6679 5040.2158 244.1579 -113708.7193 1340.2738 1.7262 0.0000 35055.2828 -53425.3870 307.1326 -88480.6698 -53248.2137 307.6547 -12395.3373 -7.8698 455146.3629 17.1355 18.8732 SMD 3080200 -24.0564 -4.03844 -23.8964 0 0 -106.136 PRESSURE: 3080200 -11243.7 -108.973 -68.1114 -108.973 -11515.9 132.675 -70.8545 108.173 -13389.3 GPRESSURE: 3080200 923.676 -48.9392 -80.1381 -182.503 395.116 265.784 -110.241 184.594 -1299.31 PRESSAVG: 3080200 767.579 -30.4583 32.7362 -30.4583 438.727 99.6942 33.5017 77.8431 -1215.1 GPRESSAVG: 3080200 763.596 -18.7281 38.8001 -29.1181 444.619 92.1868 38.8341 84.3644 -1212.68 ENERGY: 3080200 6357.7756 12259.4095 4961.2020 243.9344 -113481.1696 1098.4968 2.2968 0.0000 35201.6235 -53356.4309 308.4147 -88558.0544 -53164.1851 308.2323 -12049.6540 6.4940 455741.9561 -2.9302 -1.4898 LDB: ============= START OF LOAD BALANCING ============== 71704 LDB: ============== END OF LOAD BALANCING =============== 71704 SMD 3080300 -24.2848 -3.9699 -23.9438 0 0 -102.911 PRESSURE: 3080300 -11535.9 -219.604 -66.5887 -219.604 -11485.4 79.4329 -48.6367 41.3337 -13241.6 GPRESSURE: 3080300 662.731 -59.0342 -81.6539 -210.718 639.529 67.1017 -93.0185 126.676 -1463.29 PRESSAVG: 3080300 639.805 7.62585 -5.10155 7.62585 683.357 126.558 5.31149 94.6343 -1206.19 GPRESSAVG: 3080300 639.086 -5.49127 -5.23273 4.52842 680.733 129.078 -0.248734 90.6544 -1211.9 ENERGY: 3080300 6394.4003 12344.8923 4955.5049 243.1011 -113705.2201 1387.6248 3.4545 0.0000 35063.9950 -53312.2473 307.2089 -88376.2423 -53129.7013 308.5737 -12087.6101 -53.6765 455114.6914 38.9908 35.9748 LDB: ============= START OF LOAD BALANCING ============== 71706.3 LDB: TIME 71706.3 LOAD: AVG 1.54567 MAX 1.60528 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2638 LDB: TIME 71706.3 LOAD: AVG 1.54567 MAX 1.60528 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2638 LDB: ============== END OF LOAD BALANCING =============== 71706.3 SMD 3080400 -24.1595 -4.11294 -23.2581 0 0 -150.623 PRESSURE: 3080400 -11612.5 90.925 -74.6901 90.925 -11927.2 299.958 -62.9883 267.986 -13387.5 GPRESSURE: 3080400 589.225 73.9856 -60.2542 44.2222 431.34 211.671 56.8757 59.3022 -1224.48 PRESSAVG: 3080400 738.506 -37.9921 134.588 -37.9921 535.443 28.41 149.162 -5.57635 -1230.86 GPRESSAVG: 3080400 744.937 -32.3756 134.924 -27.1859 539.658 35.9378 158.076 -11.6728 -1231.59 ENERGY: 3080400 6356.5687 12282.0588 5056.9053 253.7652 -113825.8344 1271.3335 3.6981 0.0000 35232.8655 -53368.6393 308.6885 -88601.5048 -53183.3602 308.6706 -12309.0546 -67.9722 455126.9885 14.3639 17.6683 SMD 3080500 -23.8732 -3.80088 -24.0093 0 0 -98.4979 PRESSURE: 3080500 -11620.4 350.738 -112.553 350.738 -12132.2 209.972 -99.513 180.613 -12941.9 GPRESSURE: 3080500 747.003 174.965 -183.687 -12.0507 474.75 351.736 -111.939 267.89 -1042.06 PRESSAVG: 3080500 703.612 5.82511 53.1615 5.82511 440.048 111.652 67.448 77.9336 -1114.56 GPRESSAVG: 3080500 700.083 -0.67592 60.0192 -4.30278 437.653 106.51 58.6586 86.3218 -1117.71 ENERGY: 3080500 6332.6661 12201.2012 5060.0278 245.7405 -113994.2469 1547.1561 3.5037 0.0000 35194.9040 -53409.0474 308.3559 -88603.9515 -53224.5691 308.8661 -12231.5033 59.8974 456557.8192 9.7009 6.6769 SMD 3080600 -24.1084 -4.03777 -24.0147 0 0 -98.1921 PRESSURE: 3080600 -11930.5 -40.0581 225.063 -40.0581 -11808.3 150.435 241.059 120.637 -13315 GPRESSURE: 3080600 466.721 44.4158 160.555 -77.7357 561.452 180.981 219.893 186.538 -1126.32 PRESSAVG: 3080600 700.924 92.3243 59.1619 92.3243 385.681 71.5956 73.221 45.3467 -1184.23 GPRESSAVG: 3080600 694.21 91.7223 57.6358 98.0026 383.114 79.1218 75.2664 35.1929 -1169.75 ENERGY: 3080600 6372.2901 12326.6138 5074.1890 265.4246 -113863.7890 1385.9516 2.9254 0.0000 35097.1553 -53339.2392 307.4994 -88436.3945 -53160.9853 308.1098 -12351.2383 -32.7153 455549.9748 -32.5416 -30.8088 SMD 3080700 -24.4643 -4.17777 -23.4263 0 0 -139.149 PRESSURE: 3080700 -11950.1 331.215 92.9388 331.215 -12525 84.3563 120.052 56.3984 -14000.2 GPRESSURE: 3080700 457.566 37.1093 18.1897 142.727 -166.797 -24.0375 22.2598 -186.11 -1635.8 PRESSAVG: 3080700 759.079 123.366 170.394 123.366 473.705 105.362 192.444 77.9452 -1231.15 GPRESSAVG: 3080700 771.398 122.516 171.01 125.706 471.772 101.011 196.586 85.2537 -1227.59 ENERGY: 3080700 6398.2421 12190.8947 5009.9540 235.2870 -113890.5365 1315.5564 2.6688 0.0000 35238.0036 -53499.9300 308.7335 -88737.9336 -53311.2722 308.8704 -12825.1277 -448.3437 455561.4049 0.5441 5.1937 SMD 3080800 -24.4225 -3.78833 -23.5639 0 0 -129.655 PRESSURE: 3080800 -11925.5 103.551 -44.1889 103.551 -11424.7 -69.2563 -21.5753 -103.425 -13452.5 GPRESSURE: 3080800 533.293 -20.1718 -225.041 43.6501 499.467 -223.343 -108.41 -153.627 -1338.09 PRESSAVG: 3080800 758.936 104.122 27.2397 104.122 479.249 72.7113 53.78 41.3679 -1206.5 GPRESSAVG: 3080800 750.812 100.379 23.4869 99.1638 485.564 75.9257 53.7383 24.9391 -1211.04 ENERGY: 3080800 6335.1544 12217.5260 5010.5284 258.0750 -113800.2366 1347.1447 3.0621 0.0000 35143.2594 -53485.4867 307.9034 -88628.7460 -53301.4741 308.0143 -12267.5806 -101.7772 456250.1792 10.5623 8.4442 SMD 3080900 -24.0403 -3.66427 -23.9839 0 0 -100.545 PRESSURE: 3080900 -12204.1 -106.473 213.231 -106.473 -11125.1 -225.907 223.428 -242.631 -12964.4 GPRESSURE: 3080900 571.92 -123.042 193.316 -78.0326 761.307 -165.808 125.75 -312.009 -918.882 PRESSAVG: 3080900 649.309 74.2806 28.1534 74.2806 547.512 154.856 39.3442 129.06 -1220.88 GPRESSAVG: 3080900 660.56 79.2112 29.9308 71.6971 539.768 159.688 46.422 134.985 -1224.9 ENERGY: 3080900 6344.4416 12289.1183 5071.0045 239.0816 -113792.7465 1366.9307 1.1202 0.0000 34903.2223 -53577.8273 305.8003 -88481.0495 -53396.0146 307.8801 -12097.8796 138.1149 456326.7872 -8.0194 -8.1913 SMD 3081000 -23.7622 -3.41811 -23.8612 0 0 -109.136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3081000 -11490 -34.2719 176.881 -34.2719 -11331.9 32.2782 199.31 13.4962 -13245.3 GPRESSURE: 3081000 954.873 -139.118 103.58 -118.865 597.451 -28.6492 245.132 -28.5064 -1190.78 PRESSAVG: 3081000 585.425 20.757 80.8891 20.757 609.398 39.6823 100.174 23.0862 -1190.59 GPRESSAVG: 3081000 584.11 29.8492 78.7795 20.7951 605.67 42.3714 97.7087 24.2398 -1182.88 TIMING: 3081000 CPU: 71678.3, 0.0233031/step Wall: 71678.3, 0.0233031/step, 18.895 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3081000 6321.1460 12140.4558 4964.8036 257.6745 -113895.9823 1455.6633 1.3308 0.0000 35187.7478 -53567.1604 308.2932 -88754.9082 -53383.6532 307.5178 -12022.3946 120.5164 455654.8137 1.4124 2.3003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3081000 WRITING COORDINATES TO DCD FILE AT STEP 3081000 WRITING COORDINATES TO RESTART FILE AT STEP 3081000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3081000 FINISHED WRITING RESTART VELOCITIES SMD 3081100 -24.2048 -3.56726 -23.7373 0 0 -117.816 PRESSURE: 3081100 -11422.1 114.738 197.429 114.738 -11819.6 271.716 221.177 245.117 -13715.9 GPRESSURE: 3081100 767.59 -3.62738 197.815 -53.2888 393.888 99.4936 505.399 241.079 -1395.12 PRESSAVG: 3081100 657.792 35.4183 115.321 35.4183 509.445 75.0664 141.302 50.5015 -1236.76 GPRESSAVG: 3081100 640.947 29.5622 116.606 41.2059 518.227 63.2537 140.094 53.8189 -1241.48 ENERGY: 3081100 6415.9095 12180.5303 4947.9274 258.9827 -113969.8908 1392.6131 2.0499 0.0000 35108.5693 -53663.3084 307.5994 -88771.8778 -53483.7703 307.4526 -12319.1958 -77.8810 455180.0022 -23.1753 -27.4362 SMD 3081200 -24.1737 -3.79254 -24.0232 0 0 -98.0209 PRESSURE: 3081200 -11558 351.573 -12.9873 351.573 -11289.3 -139.544 8.97119 -149.401 -13380.4 GPRESSURE: 3081200 940.704 70.0736 43.0868 70.7869 784.811 -240.937 144.365 -48.0519 -1086.54 PRESSAVG: 3081200 611.797 104.21 114.102 104.21 551.173 71.5588 136.956 52.6112 -1264.04 GPRESSAVG: 3081200 628.566 101.887 116.01 93.4445 547.863 75.1548 133.505 51.1157 -1261.53 ENERGY: 3081200 6251.5757 12149.8850 5004.4493 235.4235 -113848.1933 1384.0186 0.9921 0.0000 35122.4308 -53699.4184 307.7209 -88821.8492 -53512.4552 307.6813 -12075.9129 212.9917 455136.9780 -33.6891 -28.3656 SMD 3081300 -24.2027 -3.89221 -23.8606 0 0 -109.386 PRESSURE: 3081300 -11327.6 98.1266 165.658 98.1266 -11703.7 105.73 190.335 95.7304 -13379 GPRESSURE: 3081300 728.574 37.6025 -94.7069 127.734 604.677 -18.7604 105.301 87.1807 -1099.99 PRESSAVG: 3081300 777.092 98.0699 117.032 98.0699 499.568 117.35 136.929 107.281 -1278.72 GPRESSAVG: 3081300 771.99 92.3339 102.845 102.056 504.559 115.369 128.866 115.623 -1286.03 ENERGY: 3081300 6268.3136 12272.3470 5019.1299 258.6566 -113702.9330 1220.9155 1.2179 0.0000 35138.0829 -53524.2696 307.8580 -88662.3525 -53341.6293 307.5166 -12136.7720 77.7523 456050.4271 -0.6876 -3.1616 SMD 3081400 -24.6656 -4.11545 -24.0458 0 0 -96.5876 PRESSURE: 3081400 -11196 200.085 259.534 200.085 -12209.3 333.262 274.184 318.603 -13687.3 GPRESSURE: 3081400 818.48 19.9358 102.003 161.466 361.022 415.773 189.41 194.609 -1274.36 PRESSAVG: 3081400 794.336 69.0556 78.3008 69.0556 480.58 193.276 100.252 179.521 -1272.9 GPRESSAVG: 3081400 795.572 74.3378 80.9054 62.8511 478.346 203.212 104.734 169.196 -1268.04 ENERGY: 3081400 6413.5650 12331.8059 5062.9808 255.5877 -113785.7214 1368.3913 1.5885 0.0000 34816.7525 -53535.0496 305.0427 -88351.8022 -53353.0425 307.0336 -12364.1776 -31.6178 455798.9997 0.6718 1.9604 SMD 3081500 -25.0041 -4.50933 -24.3291 0 0 -76.9753 PRESSURE: 3081500 -11863.6 83.3289 225.249 83.3289 -12069.2 -57.7486 239.077 -70.0998 -13803.9 GPRESSURE: 3081500 467.396 5.8962 -90.1271 2.03348 444.415 13.0565 -151.566 -115.177 -1449.86 PRESSAVG: 3081500 679.542 -46.3919 48.3219 -46.3919 557.917 77.1854 62.2823 64.5454 -1241.97 GPRESSAVG: 3081500 679.142 -51.9 53.48 -32.2861 567.521 69.7355 60.0124 72.1446 -1241.58 ENERGY: 3081500 6332.7117 12263.1472 5001.1358 250.7185 -113578.0429 1124.4385 1.6789 0.0000 35086.4614 -53517.7510 307.4058 -88604.2124 -53322.8384 307.5970 -12578.9178 -179.3511 455740.1420 -1.5038 1.6957 SMD 3081600 -24.4747 -4.55729 -23.8718 0 0 -108.816 PRESSURE: 3081600 -11246.2 237.26 253.091 237.26 -12242.7 -86.9319 260.397 -94.5303 -13467 GPRESSURE: 3081600 775.529 -57.0036 65.3462 41.4835 130.455 69.4955 67.2415 -50.9158 -1407.27 PRESSAVG: 3081600 741.905 113.292 98.053 113.292 451.564 87.7973 104.618 81.3454 -1124.09 GPRESSAVG: 3081600 734.175 123.05 104.151 110.201 441.639 79.9852 102.106 81.1457 -1124.81 ENERGY: 3081600 6317.6215 12341.2762 5019.5438 242.5162 -113577.4969 1197.9119 0.8034 0.0000 34961.4185 -53496.4054 306.3102 -88457.8239 -53308.6331 308.0646 -12318.5981 -167.0966 454595.0108 23.1264 17.0027 SMD 3081700 -24.347 -4.55309 -24.1985 0 0 -86.1871 PRESSURE: 3081700 -12034 121.507 27.5491 121.507 -12287.5 -18.8928 40.4467 -23.8983 -13482.5 GPRESSURE: 3081700 342.911 34.5021 -19.1485 57.4295 34.1324 121.976 16.3067 6.60744 -1496.04 PRESSAVG: 3081700 683.328 127.936 -27.9629 127.936 452.231 51.434 -20.9389 47.0322 -1161.2 GPRESSAVG: 3081700 694.268 114.228 -27.2242 124.257 446.798 64.7084 -16.8674 47.3572 -1164.44 ENERGY: 3081700 6365.2402 12251.1465 5015.7186 238.8696 -113670.4412 1074.8042 0.2729 0.0000 35176.6056 -53547.7837 308.1955 -88724.3893 -53361.4368 307.9857 -12601.3338 -372.9989 455219.2728 -8.5458 -7.7900 SMD 3081800 -24.3797 -4.64371 -24.053 0 0 -96.3667 PRESSURE: 3081800 -11396.2 234.373 -70.4309 234.373 -12522.9 315.167 -51.7848 309.711 -12978.9 GPRESSURE: 3081800 819.202 64.2516 -91.4 -17.8023 86.1162 238.379 -74.4516 226.057 -941.121 PRESSAVG: 3081800 632.987 66.5496 66.4687 66.5496 412.126 205.12 83.5394 200.004 -1051.04 GPRESSAVG: 3081800 629.23 76.3577 60.2513 74.0392 418.427 203.448 83.743 199.596 -1058.34 ENERGY: 3081800 6245.8902 12284.1911 5008.7414 242.0805 -113708.7548 1185.7413 0.7474 0.0000 35140.6708 -53600.6921 307.8807 -88741.3630 -53408.6449 308.3088 -12299.3448 -11.9346 454720.9127 -1.9758 -3.5598 SMD 3081900 -24.2941 -5.05522 -24.1037 0 0 -92.9143 PRESSURE: 3081900 -11816.5 33.569 -150.748 33.569 -11419.8 309.845 -127.153 293.248 -13391.1 GPRESSURE: 3081900 607.336 -265.278 -220.481 -97.0466 604.575 107.264 -200.922 233.559 -1318.51 PRESSAVG: 3081900 687.882 15.4742 61.114 15.4742 459.87 174.198 77.9513 164.654 -1143.85 GPRESSAVG: 3081900 679.925 11.3347 65.9076 19.3875 453.712 162.853 75.4875 161.309 -1135.33 ENERGY: 3081900 6392.0438 12344.1989 5002.6803 255.9490 -113689.5728 1153.5378 1.1167 0.0000 34926.5771 -53613.4692 306.0049 -88540.0463 -53429.0978 307.0694 -12209.1552 -35.5332 455004.9665 1.3016 -0.5640 SMD 3082000 -23.6777 -5.00706 -23.8351 0 0 -111.646 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3082000 -12369 169.746 -127.479 169.746 -11110.4 162.481 -101.807 135.085 -13173.9 GPRESSURE: 3082000 260.267 185.062 7.22009 55.8368 820.761 84.3925 -155.323 -45.4505 -1015.42 PRESSAVG: 3082000 530.385 107.587 73.2882 107.587 613.709 194.332 99.3895 171.447 -1209.64 GPRESSAVG: 3082000 542.794 112.809 71.2254 99.4578 611.316 205.196 97.5907 171.222 -1204.74 TIMING: 3082000 CPU: 71701.5, 0.0232931/step Wall: 71701.5, 0.0232931/step, 18.8804 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3082000 6390.2469 12276.1251 4948.9042 255.3540 -113964.1865 1415.3197 2.4643 0.0000 35072.7471 -53603.0252 307.2856 -88675.7722 -53420.9105 307.7246 -12217.7709 21.8691 455182.9298 -21.8484 -16.8760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3082000 WRITING COORDINATES TO DCD FILE AT STEP 3082000 WRITING COORDINATES TO RESTART FILE AT STEP 3082000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3082000 FINISHED WRITING RESTART VELOCITIES SMD 3082100 -23.5273 -5.156 -23.5097 0 0 -134.325 PRESSURE: 3082100 -11923.7 -17.0622 369.163 -17.0622 -11507.5 162.313 406.52 142.008 -13177.3 GPRESSURE: 3082100 602.896 20.9777 330.975 -20.7211 612.256 176.464 319.102 -22.788 -872.329 PRESSAVG: 3082100 569.451 64.3235 10.6447 64.3235 654.273 61.2133 39.2414 34.3583 -1215.51 GPRESSAVG: 3082100 571.68 61.744 14.6071 65.4973 657.765 66.6717 49.5749 39.9891 -1212.37 ENERGY: 3082100 6405.8392 12295.8635 5033.9145 255.7794 -113972.8831 1503.3474 2.2176 0.0000 34904.0622 -53571.8592 305.8077 -88475.9214 -53388.7016 308.0030 -12202.8243 114.2745 454792.3646 2.7378 5.6901 SMD 3082200 -23.9155 -4.9981 -24.0523 0 0 -96.6965 PRESSURE: 3082200 -11583.5 262.73 76.5797 262.73 -11405.1 214.332 109.759 197.128 -13325.5 GPRESSURE: 3082200 1165.92 91.7996 142.241 363.131 794.008 76.8022 85.959 87.8015 -1005.82 PRESSAVG: 3082200 646.817 -9.70453 85.8121 -9.70453 632.594 217.022 120.234 198.23 -1244.94 GPRESSAVG: 3082200 639.87 -4.24645 82.4828 -11.7047 635.052 207.484 119.533 191.388 -1237.23 ENERGY: 3082200 6324.2662 12295.6587 4994.8976 240.5886 -114153.2727 1655.8659 2.1396 0.0000 35183.5590 -53456.2971 308.2565 -88639.8561 -53273.8464 307.8595 -12104.7205 318.0358 454094.1115 11.4887 12.5638 SMD 3082300 -24.3692 -4.96893 -23.93 0 0 -105.264 PRESSURE: 3082300 -11798.7 -183.236 -227.486 -183.236 -11922.9 326.928 -187.969 312.195 -12963.2 GPRESSURE: 3082300 903.384 -61.7383 -127.913 52.7215 299.997 212.968 -150.622 157.062 -987.118 PRESSAVG: 3082300 687.646 3.94357 -104.639 3.94357 566.963 241.88 -63.9581 223.013 -1161.07 GPRESSAVG: 3082300 679.163 2.03252 -102.556 5.46636 575.881 237.292 -59.1397 221.054 -1166.05 ENERGY: 3082300 6435.0073 12406.7811 5016.2486 248.5627 -113605.8969 1091.2127 3.4694 0.0000 35077.2550 -53327.3602 307.3251 -88404.6152 -53142.3595 308.0288 -12228.2754 72.0877 456697.2498 31.1786 29.6654 SMD 3082400 -23.811 -5.10027 -23.8737 0 0 -109.245 PRESSURE: 3082400 -12384.3 376.826 -228.866 376.826 -11835.4 127.841 -207.077 101.843 -13468.2 GPRESSURE: 3082400 327.676 186.092 -45.2432 197.963 450.572 135.81 -118.991 75.3704 -1084.57 PRESSAVG: 3082400 587.851 62.4765 -146.599 62.4765 543.659 284.456 -111.682 266.348 -1151.07 GPRESSAVG: 3082400 598.151 61.4086 -149.531 55.1419 532.194 298.523 -114.15 272.361 -1154.82 ENERGY: 3082400 6406.9722 12290.0840 4986.3378 253.1805 -113674.0824 1230.5465 3.0386 0.0000 35113.8952 -53390.0275 307.6461 -88503.9227 -53199.9251 308.1446 -12562.6350 -102.1090 455189.8775 -6.5208 -8.1579 SMD 3082500 -23.772 -4.70546 -23.6414 0 0 -125.45 PRESSURE: 3082500 -11399.6 52.9798 359.153 52.9798 -11327.8 45.3485 389.17 26.7381 -13212.9 GPRESSURE: 3082500 863.871 -46.7728 396.663 102.309 735.548 -219.684 334.269 161.388 -787.244 PRESSAVG: 3082500 649.973 -5.04298 11.3805 -5.04298 503.124 119.667 38.5264 94.6571 -1178.85 GPRESSAVG: 3082500 639.702 2.31975 16.2014 -7.25105 501.77 111.091 29.2859 101.676 -1185.89 ENERGY: 3082500 6360.7165 12376.8807 5060.2765 240.0190 -113763.2824 1394.2830 3.2587 0.0000 34923.5374 -53404.3106 305.9783 -88327.8480 -53224.3130 307.9876 -11980.0963 270.7251 454536.2910 -8.5834 -14.8052 SMD 3082600 -24.0456 -4.81152 -23.5982 0 0 -128.525 PRESSURE: 3082600 -11290.8 -30.327 -348.339 -30.327 -12219 169.153 -313.188 157.919 -13320.2 GPRESSURE: 3082600 661.293 55.3464 -290.405 45.4586 168.09 151.715 -343.653 279.806 -1278.01 PRESSAVG: 3082600 573.845 -46.5879 -102.522 -46.5879 543.285 16.2556 -68.8877 2.86607 -1101.09 GPRESSAVG: 3082600 562.178 -59.9007 -111.211 -36.2756 551.494 9.32097 -71.6131 -5.91455 -1096.13 ENERGY: 3082600 6413.5944 12124.3036 4973.6472 266.9650 -113564.1188 1211.3035 3.2228 0.0000 35239.4548 -53331.6276 308.7462 -88571.0824 -53155.0130 308.1882 -12276.6515 -149.5416 454857.6440 5.3459 5.8490 SMD 3082700 -24.2097 -4.72318 -23.8925 0 0 -108.142 PRESSURE: 3082700 -11502.2 279.688 -327.732 279.688 -11740.4 430.873 -304.24 413.58 -13569.6 GPRESSURE: 3082700 312.651 108.931 -39.9106 120.645 129.311 422.224 -111.141 330.623 -1338.66 PRESSAVG: 3082700 620.486 66.4457 -92.0904 66.4457 551.387 169.818 -61.1883 159.515 -1193.14 GPRESSAVG: 3082700 637.75 82.8616 -83.4152 61.8825 552.124 173.931 -54.4918 162.151 -1196.6 ENERGY: 3082700 6430.0753 12291.2197 5025.0084 251.8227 -113579.2462 1126.8649 2.2833 0.0000 35153.4894 -53298.4825 307.9930 -88451.9719 -53112.3716 308.4118 -12270.7292 -298.8991 455046.3923 -7.0886 -2.2416 SMD 3082800 -23.8954 -4.60422 -23.6939 0 0 -122.012 PRESSURE: 3082800 -11612.3 320.593 -64.3893 320.593 -11509.1 -2.01707 -40.2454 -15.2381 -12835.3 GPRESSURE: 3082800 649.577 105.998 -22.25 49.6552 802.179 -10.8969 22.8937 -8.39458 -785.499 PRESSAVG: 3082800 586.532 74.8081 -66.5403 74.8081 552.762 164.886 -43.1535 147.4 -1161.71 GPRESSAVG: 3082800 591.261 57.9522 -69.0468 80.1471 559.022 171.649 -43.2563 147.959 -1156.54 ENERGY: 3082800 6393.0863 12142.4426 5034.3832 247.6034 -113879.4703 1352.7778 2.3371 0.0000 35318.7069 -53388.1331 309.4405 -88706.8400 -53193.2076 308.2770 -11985.5577 222.0856 455076.4303 -7.4718 -2.0849 SMD 3082900 -24.1118 -4.902 -23.6999 0 0 -121.666 PRESSURE: 3082900 -11673.8 98.9963 -98.3847 98.9963 -11754.2 128.648 -63.092 109.23 -13093.7 GPRESSURE: 3082900 770.598 31.5047 -142.364 174.311 669.991 161.565 -84.1481 187.097 -1190.1 PRESSAVG: 3082900 545.113 6.67192 -166.704 6.67192 494.112 147.729 -139.723 133.496 -1106.9 GPRESSAVG: 3082900 549.033 17.6986 -178.749 5.00101 492.363 154.192 -132.113 127.777 -1106.38 ENERGY: 3082900 6447.1766 12198.1779 4992.2812 264.6160 -113645.8748 1338.3860 3.4240 0.0000 35011.0358 -53390.7774 306.7449 -88401.8131 -53210.7975 308.2981 -12173.8689 83.4966 456070.6349 -22.5593 -21.6619 SMD 3083000 -24.0619 -5.52266 -23.8249 0 0 -113.051 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3083000 -12113.8 221.036 -243.346 221.036 -12224.2 309.847 -214.384 293.623 -13179 GPRESSURE: 3083000 411.859 -87.2496 -291.042 12.288 274.869 327.491 40.6972 296.558 -1205.93 PRESSAVG: 3083000 685.264 -17.4066 -120.406 -17.4066 539.46 204.686 -85.0495 186.772 -1172.2 GPRESSAVG: 3083000 683.605 -8.53599 -115.171 -18.3807 532.789 206.688 -94.2483 183.411 -1170.7 TIMING: 3083000 CPU: 71725, 0.0234335/step Wall: 71725, 0.0234335/step, 18.9876 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3083000 6413.7602 12283.0220 5031.0928 251.0931 -113855.2018 1301.0359 4.8007 0.0000 35185.8575 -53384.5395 308.2766 -88570.3970 -53193.6693 308.3492 -12505.6570 -173.0673 455178.6710 17.5084 15.2319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3083000 WRITING COORDINATES TO DCD FILE AT STEP 3083000 WRITING COORDINATES TO RESTART FILE AT STEP 3083000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3083000 FINISHED WRITING RESTART VELOCITIES SMD 3083100 -23.4829 -5.35152 -23.3504 0 0 -146.085 PRESSURE: 3083100 -12073.2 -18.91 -64.8412 -18.91 -12254.3 142.451 -20.5346 124.302 -13577.4 GPRESSURE: 3083100 408.562 -124.713 -128.49 164.825 271.322 -22.0632 260.98 -47.0513 -1268.79 PRESSAVG: 3083100 623.042 -61.611 -88.383 -61.611 535.017 78.0848 -51.1867 62.25 -1101.23 GPRESSAVG: 3083100 613.951 -63.6333 -91.7895 -61.2896 542.12 73.7105 -50.2773 67.6001 -1112.28 ENERGY: 3083100 6346.8622 12270.3203 5021.3937 243.5217 -113880.5232 1164.7020 4.6920 0.0000 35455.8543 -53373.1769 310.6421 -88829.0312 -53186.3999 309.5024 -12634.9981 -196.3011 454624.4634 18.9415 14.5985 SMD 3083200 -23.594 -5.65797 -23.4651 0 0 -138.19 PRESSURE: 3083200 -12091.5 -147.212 -23.0912 -147.212 -12354.4 240.871 9.03749 224.246 -13532.8 GPRESSURE: 3083200 96.9747 -212.87 -255.844 -168.216 25.5228 112.965 -62.1766 65.5654 -1441.36 PRESSAVG: 3083200 760.83 -81.1311 -22.8861 -81.1311 456.094 76.3508 12.4841 57.5589 -1093.87 GPRESSAVG: 3083200 755.414 -92.4286 -22.3021 -72.1732 449.341 65.9721 20.0311 49.2964 -1090.96 ENERGY: 3083200 6381.8980 12323.7408 4996.2123 249.7384 -113196.1539 778.8495 3.2540 0.0000 35021.8543 -53440.6068 306.8397 -88462.4611 -53257.2547 308.4138 -12659.5729 -439.6198 455989.9614 41.0165 37.9328 SMD 3083300 -24.022 -5.57224 -24.1607 0 0 -89.9274 PRESSURE: 3083300 -11275.2 80.5118 200.39 80.5118 -11523.7 280.117 239.312 272.729 -13263.7 GPRESSURE: 3083300 791.457 50.5618 114.248 -24.6644 607.762 22.4998 139.276 144.414 -997.199 PRESSAVG: 3083300 663.527 -98.6811 -109.752 -98.6811 525.46 40.43 -71.009 25.2089 -1211.1 GPRESSAVG: 3083300 675.349 -97.4533 -106.742 -111.916 517.919 41.4004 -68.0207 33.0321 -1209.42 ENERGY: 3083300 6325.4695 12371.8314 4934.4938 267.9275 -113724.3754 1306.8901 3.3124 0.0000 35010.7336 -53503.7171 306.7423 -88514.4507 -53322.7393 308.0999 -12020.8469 134.0065 456021.8506 -7.3722 -5.3845 SMD 3083400 -24.072 -5.09635 -23.4685 0 0 -138.087 PRESSURE: 3083400 -11536.5 -392.512 -81.6527 -392.512 -12570 230.994 -33.0356 229.185 -13467.7 GPRESSURE: 3083400 453.788 -213.586 -73.5163 -341.944 88.5814 75.5151 -2.43769 129.149 -1175.97 PRESSAVG: 3083400 757.429 23.0688 -77.3346 23.0688 549.073 19.2547 -30.4501 16.0363 -1247.54 GPRESSAVG: 3083400 750.487 19.383 -71.8071 20.6129 559.011 23.3907 -41.0132 19.7181 -1246.93 ENERGY: 3083400 6386.1236 12445.0170 4931.3091 252.2561 -113962.8593 1273.3579 3.6849 0.0000 35199.9671 -53471.1436 308.4002 -88671.1107 -53277.8779 308.1238 -12524.7270 -211.2019 454382.6053 19.6555 20.8556 SMD 3083500 -24.0372 -4.64429 -23.6464 0 0 -125.801 PRESSURE: 3083500 -11450.9 -127.379 -132.133 -127.379 -11737.3 -158.761 -85.5374 -163.102 -13386.4 GPRESSURE: 3083500 805.943 -47.2296 -238.017 -138.154 427.361 -133.721 71.5257 -21.6859 -1578.06 PRESSAVG: 3083500 748.605 -82.2496 -37.6936 -82.2496 492.605 44.834 8.44707 42.8543 -1216.34 GPRESSAVG: 3083500 753.05 -78.4134 -31.7974 -76.9422 498.738 50.8701 20.68 40.1939 -1222.39 ENERGY: 3083500 6333.9579 12331.6531 5020.3924 260.2256 -113734.0491 1188.0063 3.4258 0.0000 35090.8050 -53505.5829 307.4438 -88596.3879 -53315.3869 308.5379 -12191.5286 -114.9204 455065.3475 8.2903 9.7975 SMD 3083600 -24.5278 -4.75221 -23.8315 0 0 -113.008 PRESSURE: 3083600 -11302 320.529 -185.187 320.529 -12029.4 -36.824 -139.837 -47.705 -12955.1 GPRESSURE: 3083600 830.677 92.9877 -208.676 196.406 406.345 12.9843 27.3642 154.153 -1068.38 PRESSAVG: 3083600 710.036 90.3132 7.51898 90.3132 565.46 5.61719 52.1433 -1.93211 -1275.19 GPRESSAVG: 3083600 710.818 95.9414 10.1113 82.7862 558.232 2.82454 34.5328 1.62687 -1268.14 ENERGY: 3083600 6441.1128 12200.3850 5021.2301 261.2432 -113710.4942 1250.5310 3.5047 0.0000 35110.2141 -53422.2732 307.6139 -88532.4873 -53238.7356 307.4692 -12095.4617 56.2151 455388.7404 0.1018 0.3038 SMD 3083700 -24.8568 -4.88912 -23.9456 0 0 -105.151 PRESSURE: 3083700 -11116.5 -129.702 -71.8292 -129.702 -11680.8 -78.8827 -30.581 -88.7859 -12782.9 GPRESSURE: 3083700 774.722 -128.534 -70.7054 -151.952 732.14 -49.637 102.973 -103.576 -632.769 PRESSAVG: 3083700 672.225 2.66506 -81.0099 2.66506 401.403 -42.6604 -40.5747 -54.4426 -1204.87 GPRESSAVG: 3083700 674.418 -2.75226 -91.8534 4.73479 404.724 -36.6763 -39.5422 -65.5058 -1207.63 ENERGY: 3083700 6476.2252 12240.1768 5008.7217 277.7787 -113562.2906 1227.5635 2.8689 0.0000 34729.0641 -53599.8918 304.2745 -88328.9559 -53423.2428 307.2751 -11860.0798 291.3642 455119.0110 -43.7476 -42.8296 SMD 3083800 -24.4573 -4.69568 -23.8464 0 0 -112.112 PRESSURE: 3083800 -11843.9 15.8943 64.1076 15.8943 -12447.1 -335.983 95.7609 -346.082 -13687 GPRESSURE: 3083800 182.662 48.9598 6.07488 -40.4054 109.468 -179.059 183.441 -222.856 -1532.19 PRESSAVG: 3083800 764.717 -106.977 -61.2782 -106.977 373.402 37.1425 -22.7205 27.7217 -1135.61 GPRESSAVG: 3083800 762.684 -102.85 -62.2038 -93.4312 375.826 33.9943 -8.58235 26.8695 -1131.69 ENERGY: 3083800 6521.7104 12110.5089 4977.1966 256.0983 -113775.8153 1190.8745 1.4571 0.0000 35145.1592 -53572.8102 307.9200 -88717.9694 -53390.0014 307.2276 -12659.3230 -413.3536 456203.2493 0.8364 2.2720 SMD 3083900 -24.4708 -4.65472 -23.7506 0 0 -118.839 PRESSURE: 3083900 -11928 -24.8921 171.803 -24.8921 -12038.4 23.5185 208.758 3.28755 -13301.8 GPRESSURE: 3083900 500.681 -218.968 110.488 -148.687 493.839 23.1896 78.079 25.1877 -1138.87 PRESSAVG: 3083900 871.829 -27.2931 -88.1478 -27.2931 423.263 26.6008 -55.0123 10.9625 -1198.24 GPRESSAVG: 3083900 868.747 -24.4103 -80.2268 -38.863 417.208 16.2464 -59.7369 31.0567 -1202.24 ENERGY: 3083900 6542.5785 12179.3069 5014.8472 274.1072 -113937.2263 1404.9788 3.4026 0.0000 34981.1633 -53536.8418 306.4832 -88518.0051 -53360.8114 307.9246 -12422.7295 -48.1164 455833.9201 32.2842 27.9042 SMD 3084000 -24.6967 -4.97666 -23.9313 0 0 -106.352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3084000 -10886 1.78567 168.894 1.78567 -12026.3 221.033 199.372 217.594 -13390.7 GPRESSURE: 3084000 1395.53 -10.7489 11.5628 62.117 704.731 157.623 113.487 81.7715 -1187.22 PRESSAVG: 3084000 777.088 -86.7707 16.0691 -86.7707 422.75 105.185 48.4759 93.3217 -1259.92 GPRESSAVG: 3084000 781.876 -91.0154 10.1177 -79.6003 422.169 108.82 51.939 81.3618 -1258.08 TIMING: 3084000 CPU: 71748.3, 0.023349/step Wall: 71748.3, 0.023349/step, 18.9127 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3084000 6393.0829 12154.6390 4985.6097 232.6289 -113596.1021 1327.5000 2.7891 0.0000 34983.4311 -53516.4212 306.5031 -88499.8523 -53326.8633 307.2361 -12101.0111 304.3480 454546.7712 -20.0261 -18.0119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3084000 WRITING COORDINATES TO DCD FILE AT STEP 3084000 WRITING COORDINATES TO RESTART FILE AT STEP 3084000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3084000 FINISHED WRITING RESTART VELOCITIES SMD 3084100 -24.6945 -5.56052 -23.8613 0 0 -111.281 PRESSURE: 3084100 -11565.1 123.721 5.95758 123.721 -12163.8 -78.5674 47.3255 -84.3037 -13575 GPRESSURE: 3084100 585.265 32.6814 -33.7986 146.452 123.068 121.744 51.9769 -31.4471 -1399.69 PRESSAVG: 3084100 748.284 -40.0773 -151.404 -40.0773 425.394 96.6206 -116.827 93.7092 -1225.23 GPRESSAVG: 3084100 749.477 -49.067 -147.328 -40.8181 419.203 91.4681 -131.315 102.964 -1221.63 ENERGY: 3084100 6417.1895 12320.1441 4969.9994 244.9473 -113327.1971 1029.1040 4.1153 0.0000 34910.3429 -53431.3545 305.8627 -88341.6974 -53245.4392 306.0181 -12434.6308 -230.4524 455895.7478 -17.1823 -17.6499 SMD 3084200 -24.2154 -5.00362 -23.8929 0 0 -109.155 PRESSURE: 3084200 -11705.9 303.301 139.996 303.301 -12074.1 84.3138 173.167 80.0971 -13746.9 GPRESSURE: 3084200 447.013 115.362 91.4216 227.088 171.859 255.118 76.9059 132.456 -1334.77 PRESSAVG: 3084200 862.807 50.5804 -40.4859 50.5804 308.44 42.7255 -6.80112 40.3818 -1157.81 GPRESSAVG: 3084200 853.971 57.6197 -45.6415 38.8505 311.499 50.5804 -5.52973 32.1106 -1152.38 ENERGY: 3084200 6380.0902 12249.8995 5020.5850 247.4646 -113389.8597 1020.1335 2.6552 0.0000 35115.5040 -53353.5276 307.6602 -88469.0316 -53165.3099 307.4967 -12508.9489 -238.6331 454913.3364 4.4775 4.3636 LDB: ============= START OF LOAD BALANCING ============== 71797.5 LDB: ============== END OF LOAD BALANCING =============== 71797.5 SMD 3084300 -24.2923 -4.94291 -23.5734 0 0 -131.429 PRESSURE: 3084300 -10940.9 214.824 -607.44 214.824 -11867.2 -230.576 -580.557 -242.328 -12675.3 GPRESSURE: 3084300 1380.65 251.672 -495.206 -29.9879 620.804 -116.275 -408.313 91.9618 -743.132 PRESSAVG: 3084300 926.25 22.0324 -105.964 22.0324 271.167 72.0888 -74.5751 60.7044 -1156.13 GPRESSAVG: 3084300 926.652 14.0585 -114.524 28.7744 281.339 69.7194 -60.0868 57.8185 -1171.6 ENERGY: 3084300 6358.2159 12295.7016 5004.1814 250.0220 -113463.1386 1170.9178 2.3999 0.0000 35072.0083 -53309.6917 307.2791 -88381.7000 -53120.4501 308.0190 -11827.8143 419.4401 454395.2990 13.7622 12.1296 LDB: ============= START OF LOAD BALANCING ============== 71799.8 LDB: TIME 71799.8 LOAD: AVG 1.5332 MAX 1.57564 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25064 LDB: TIME 71799.8 LOAD: AVG 1.5332 MAX 1.57564 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25064 LDB: ============== END OF LOAD BALANCING =============== 71799.8 SMD 3084400 -24.4972 -4.74207 -23.098 0 0 -164.529 PRESSURE: 3084400 -11726.8 497.584 -435.635 497.584 -12406.3 121.298 -401.757 109.683 -14266.6 GPRESSURE: 3084400 566.443 272.365 -182.381 348.664 -373.156 146.834 -30.2398 322.842 -1902.14 PRESSAVG: 3084400 972.444 9.43211 -65.8379 9.43211 292.511 47.1505 -34.4986 36.9299 -1206.33 GPRESSAVG: 3084400 967.728 17.1914 -53.4368 14.9174 276.395 44.6182 -46.2388 46.7163 -1193.42 ENERGY: 3084400 6439.8728 12270.2604 5079.2827 234.8468 -113489.7038 1098.5433 3.3567 0.0000 35156.8239 -53206.7172 308.0222 -88363.5411 -53019.4830 308.6615 -12799.8983 -569.6169 455870.0679 19.5414 16.9008 SMD 3084500 -24.2025 -5.05898 -23.4812 0 0 -137.97 PRESSURE: 3084500 -11061.6 -205.294 -345.827 -205.294 -12007.3 -143.865 -322.028 -145.595 -13574.6 GPRESSURE: 3084500 1090.25 -117.034 -139.778 -221.591 389.846 -210.866 -60.7963 -159.979 -1051.99 PRESSAVG: 3084500 908.767 -59.0664 -39.3056 -59.0664 324.156 40.6332 -11.7571 37.1696 -1249.27 GPRESSAVG: 3084500 907.096 -50.9866 -39.2716 -66.9589 341.589 45.932 -8.93076 29.8604 -1252.32 ENERGY: 3084500 6483.5046 12261.5471 5066.5380 233.6821 -113515.5682 1261.4721 2.9849 0.0000 35050.2799 -53155.5595 307.0888 -88205.8394 -52969.4140 308.9940 -12214.5170 142.7024 455499.3489 -5.4495 -1.2116 SMD 3084600 -24.4141 -5.21595 -23.6229 0 0 -128.199 PRESSURE: 3084600 -11201.9 21.3989 -158.706 21.3989 -11948.7 -62.4183 -139.125 -66.0981 -14179.6 GPRESSURE: 3084600 846.259 113.742 -193.484 10.6834 276.577 -63.3897 -116.886 -133.631 -1539.71 PRESSAVG: 3084600 874.37 -178.354 -45.6317 -178.354 384.141 23.6367 -22.258 21.1581 -1249.08 GPRESSAVG: 3084600 879.789 -180.583 -55.6024 -170.892 374.267 18.7563 -16.224 25.2384 -1251.54 ENERGY: 3084600 6475.8623 12337.2592 5021.9105 258.0859 -113518.0129 1195.5329 1.7682 0.0000 35047.2409 -53180.3530 307.0621 -88227.5939 -52993.3944 309.1383 -12443.4208 -138.9576 456933.8970 3.1440 0.8400 SMD 3084700 -23.9908 -5.23883 -24.0105 0 0 -101.337 PRESSURE: 3084700 -10708.5 -105.367 116.48 -105.367 -11252.5 287.204 131.578 277.029 -13720.1 GPRESSURE: 3084700 1279.88 62.699 25.6103 -194.287 888.034 241.687 -156.925 194.528 -1259.07 PRESSAVG: 3084700 866.305 -108.14 -41.857 -108.14 404.85 94.4318 -20.9729 86.5183 -1311.03 GPRESSAVG: 3084700 863.391 -112.812 -36.2351 -111.353 409.25 95.3188 -31.1748 79.6649 -1312.83 ENERGY: 3084700 6421.2486 12304.6986 5052.9912 243.2711 -113730.0042 1522.5862 1.1110 0.0000 35041.0616 -53143.0359 307.0080 -88184.0975 -52965.0650 309.2016 -11893.7050 302.9473 455978.0415 -13.2920 -13.3950 SMD 3084800 -23.607 -5.00613 -23.3003 0 0 -150.745 PRESSURE: 3084800 -10873.1 2.60652 -442.936 2.60652 -11392.8 344.09 -429.839 336.195 -13487.3 GPRESSURE: 3084800 1124.35 -132.93 -428.021 -35.2094 920.507 271.295 -338.996 172.618 -1144.11 PRESSAVG: 3084800 838.217 -39.4664 -74.4469 -39.4664 533.74 155.942 -56.7251 146.585 -1359.55 GPRESSAVG: 3084800 846.723 -31.0849 -71.6132 -43.5892 530.751 160.938 -56.6801 141.376 -1358.47 ENERGY: 3084800 6418.0971 12316.3210 4980.3292 266.6674 -113884.2899 1495.2324 1.4968 0.0000 35240.5169 -53165.6292 308.7555 -88406.1461 -52979.9179 309.3041 -11917.7424 300.2476 455925.4613 4.1364 6.3330 SMD 3084900 -24.1766 -4.60847 -22.9892 0 0 -172.436 PRESSURE: 3084900 -12166.3 182.943 -198.515 182.943 -11762.9 -226.186 -188.508 -229.966 -14048.3 GPRESSURE: 3084900 236.643 106.322 -112.075 130.022 439.25 27.5718 -163.093 72.1529 -1905.06 PRESSAVG: 3084900 810.178 28.2791 -48.1186 28.2791 526.005 -46.1933 -35.0478 -52.4029 -1369.67 GPRESSAVG: 3084900 810.584 20.3161 -47.4278 35.4052 534.59 -58.9228 -35.3029 -43.7007 -1370.49 ENERGY: 3084900 6382.6288 12254.6082 5047.8962 270.4616 -113671.6393 1136.0150 1.4818 0.0000 35457.7097 -53120.8379 310.6584 -88578.5476 -52928.9855 309.8340 -12659.1531 -409.7232 456823.6773 -11.1611 -8.4391 SMD 3085000 -24.5194 -4.51956 -23.6105 0 0 -129.337 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3085000 -11248.5 -3.62976 175.968 -3.62976 -11674.3 -104.327 194.04 -108.475 -13214.4 GPRESSURE: 3085000 1010.83 0.216734 -121.078 151.716 704.816 -1.55482 16.556 -86.4519 -1191.71 PRESSAVG: 3085000 762.962 -55.2248 -150.949 -55.2248 583.317 92.1418 -136.277 87.43 -1355.98 GPRESSAVG: 3085000 763.936 -51.3656 -151.047 -57.8042 566.2 94.7601 -133.894 86.1259 -1357.42 TIMING: 3085000 CPU: 71771.8, 0.0234914/step Wall: 71771.8, 0.0234914/step, 19.0215 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3085000 6308.5476 12372.8018 5000.0360 262.9784 -113801.6841 1493.4053 2.9758 0.0000 35239.9870 -53120.9523 308.7508 -88360.9393 -52933.3243 309.7098 -12045.7259 174.6443 455865.6816 -3.2348 -9.0948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3085000 WRITING COORDINATES TO DCD FILE AT STEP 3085000 WRITING COORDINATES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART VELOCITIES SMD 3085100 -24.9553 -4.36444 -23.9105 0 0 -108.559 PRESSURE: 3085100 -11456.4 -0.123572 173.04 -0.123572 -12318.7 87.9197 207.173 80.4076 -13373.5 GPRESSURE: 3085100 740.831 -0.701508 115.918 40.6553 139.217 63.6644 200.416 325.224 -1292.44 PRESSAVG: 3085100 765.676 -22.1609 -82.8199 -22.1609 615.583 12.518 -57.5907 9.14714 -1361.51 GPRESSAVG: 3085100 767.082 -29.6061 -84.3586 -21.6015 624.345 12.1245 -65.9911 8.46099 -1366.39 ENERGY: 3085100 6493.5705 12298.9227 5009.9150 233.7953 -113668.9286 1271.5574 4.1126 0.0000 35164.4202 -53192.6348 308.0888 -88357.0551 -53007.5896 308.8327 -12382.8628 -137.4644 456130.5465 6.5824 8.3444 SMD 3085200 -24.7722 -4.09713 -23.213 0 0 -157.09 PRESSURE: 3085200 -11304.5 -196.093 -55.0912 -196.093 -11401.3 -365.186 -28.4972 -367.741 -13196.3 GPRESSURE: 3085200 1000.25 -146.936 -119.865 170.79 637.71 -211.28 14.0916 -195.623 -1047.23 PRESSAVG: 3085200 574.922 -49.3708 -100.188 -49.3708 612.611 81.254 -71.094 77.3396 -1291.77 GPRESSAVG: 3085200 578.486 -44.7916 -94.1461 -50.4792 608.922 91.9399 -69.9501 77.0611 -1284.32 ENERGY: 3085200 6404.8807 12323.0047 5007.6962 243.5259 -114084.4801 1564.1574 3.4758 0.0000 35290.8367 -53246.9028 309.1964 -88537.7395 -53064.5049 309.3454 -11967.3616 196.9108 455013.3611 -34.7461 -32.3033 SMD 3085300 -25.1378 -3.73488 -23.2703 0 0 -153.177 PRESSURE: 3085300 -11486 0.35396 -153.028 0.35396 -11482.9 136.398 -127.416 132.238 -13307.6 GPRESSURE: 3085300 1025.63 211.724 -90.489 108.03 713.129 347.124 -107.565 276.641 -1128.22 PRESSAVG: 3085300 752.889 -32.0889 -88.8149 -32.0889 590.673 105.078 -62.2296 100.061 -1264.06 GPRESSAVG: 3085300 756.758 -22.6884 -98.3183 -31.8939 588.594 100.658 -56.0599 100.972 -1269.78 ENERGY: 3085300 6418.9099 12158.7257 5035.9994 259.6539 -113839.8955 1354.5429 2.4789 0.0000 35397.3339 -53212.2508 310.1294 -88609.5847 -53019.1787 308.9670 -12092.1578 203.5147 455512.9817 26.4999 25.1912 SMD 3085400 -25.3372 -3.13886 -24.1132 0 0 -94.6866 PRESSURE: 3085400 -11680.3 -246.417 -254.357 -246.417 -11664 23.4431 -249.217 21.8917 -13463.2 GPRESSURE: 3085400 659.278 -162.068 -127.543 -62.9773 572.339 97.5508 -176.182 115.999 -1116.21 PRESSAVG: 3085400 733.948 -37.0066 -31.7101 -37.0066 502.017 71.5334 -18.9656 71.1174 -1240.1 GPRESSAVG: 3085400 728.039 -46.0754 -23.6947 -33.1642 509.014 68.6938 -11.3816 69.2274 -1232.45 ENERGY: 3085400 6361.1379 12387.2819 5016.9420 254.1646 -113772.0591 1318.8993 1.8412 0.0000 35193.4420 -53238.3501 308.3431 -88431.7922 -53057.6812 308.8614 -12269.1546 38.4705 455360.6274 -1.3779 1.5343 SMD 3085500 -24.9488 -3.10003 -24.369 0 0 -76.9832 PRESSURE: 3085500 -11462.1 -151.49 30.4845 -151.49 -11801.2 -121.136 28.7701 -118.869 -13301.5 GPRESSURE: 3085500 724.341 -115.723 156.449 -101.358 535.855 -169.115 76.0969 -18.1343 -1085.95 PRESSAVG: 3085500 799.565 -34.1725 43.7353 -34.1725 401.127 97.7746 44.2093 97.074 -1189.95 GPRESSAVG: 3085500 790.59 -38.624 43.378 -39.0818 404.524 99.3958 23.7943 108.765 -1189.67 ENERGY: 3085500 6364.5195 12329.1053 5009.4576 241.6926 -113629.9680 1341.2272 1.3553 0.0000 35180.7704 -53161.8402 308.2320 -88342.6106 -52972.9942 308.4923 -12188.2975 58.0830 454957.2983 3.5798 1.8147 SMD 3085600 -25.2928 -3.29282 -23.5977 0 0 -130.645 PRESSURE: 3085600 -10975.6 60.2607 251.892 60.2607 -11348.8 -14.5593 248.587 -18.9206 -13137.9 GPRESSURE: 3085600 1484.38 174.38 166.562 -95.6895 855.26 17.7548 380.539 122.395 -856.355 PRESSAVG: 3085600 740.637 17.1351 -65.5735 17.1351 440.022 63.2365 -64.3829 62.8294 -1174.63 GPRESSAVG: 3085600 739.227 17.5164 -61.295 7.0158 432.032 56.8447 -55.1275 54.8575 -1175.05 ENERGY: 3085600 6393.6330 12222.1244 5027.0094 277.3386 -113742.2825 1317.7661 1.9244 0.0000 35277.4888 -53224.9977 309.0794 -88502.4865 -53039.0496 309.1738 -11820.7738 494.4285 454546.0374 2.0088 -1.2626 SMD 3085700 -25.5481 -3.26615 -23.8948 0 0 -110.066 PRESSURE: 3085700 -12127.2 50.8442 248.398 50.8442 -12098.9 249.364 254.775 250.232 -14055.7 GPRESSURE: 3085700 308.822 -89.3947 119.171 73.4457 233.679 106.432 242.857 330 -1904.7 PRESSAVG: 3085700 840.444 -10.782 31.6156 -10.782 499.441 -7.7232 28.2907 -5.60627 -1314.17 GPRESSAVG: 3085700 852.887 -11.5413 12.8519 -9.34683 492.295 -0.64981 37.7685 -11.5391 -1316.81 ENERGY: 3085700 6416.0845 12355.4842 4987.6068 246.7374 -113646.1114 1129.2224 1.4821 0.0000 35306.0175 -53203.4764 309.3294 -88509.4940 -53010.4193 309.8042 -12760.6041 -454.0664 455539.9998 8.5703 9.4567 SMD 3085800 -24.9647 -3.2534 -24.1595 0 0 -91.7461 PRESSURE: 3085800 -11637.8 240.944 123.168 240.944 -11272.2 160.73 130.433 167.627 -13150.8 GPRESSURE: 3085800 602.484 66.8 109.454 234.958 757.675 157.972 66.9851 71.9656 -1121.15 PRESSAVG: 3085800 747.16 -13.4866 10.0821 -13.4866 477.781 39.3397 15.8713 44.3858 -1129.67 GPRESSAVG: 3085800 741.954 -11.641 19.5381 -0.551195 475.983 42.9508 5.70693 49.3235 -1129.78 ENERGY: 3085800 6324.4220 12326.4429 5059.7455 258.0562 -113614.0951 1270.6349 1.7478 0.0000 35143.9528 -53229.0929 307.9095 -88373.0457 -53044.0202 308.5342 -12020.2541 79.6710 455490.2677 31.7561 29.3846 SMD 3085900 -24.8864 -3.51636 -23.4733 0 0 -139.494 PRESSURE: 3085900 -12089.5 338.475 14.0257 338.475 -11771.4 282.939 25.4492 278.669 -14068.4 GPRESSURE: 3085900 399.313 45.3376 -77.2093 157.886 337.251 104.236 133.288 -18.3324 -1685.58 PRESSAVG: 3085900 731.841 -43.7022 -23.019 -43.7022 477.639 -10.5157 -16.1761 -10.4715 -1211.14 GPRESSAVG: 3085900 732.631 -34.7647 -19.847 -42.1112 489.415 -15.4078 -12.3723 -4.1867 -1214.33 ENERGY: 3085900 6515.9065 12263.1884 5002.7399 240.9591 -113509.7461 1080.9409 1.1787 0.0000 35196.2002 -53208.6324 308.3672 -88404.8326 -53016.1669 308.9541 -12643.0675 -316.3398 454860.8033 -0.5542 2.5723 SMD 3086000 -24.7967 -4.05496 -23.3704 0 0 -146.714 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3086000 -11211.3 -160.061 -291.509 -160.061 -11953.5 87.0171 -269.218 84.2338 -13550.5 GPRESSURE: 3086000 1005.18 -309.382 -189.028 -74.8196 237.004 175.638 27.7729 -0.582657 -1236.46 PRESSAVG: 3086000 809.56 -62.9027 8.95347 -62.9027 391.646 -42.6231 23.0355 -44.8023 -1295.68 GPRESSAVG: 3086000 807.895 -66.3922 12.6102 -60.2005 382.996 -36.0393 12.6918 -41.4619 -1288.54 TIMING: 3086000 CPU: 71795.4, 0.0235609/step Wall: 71795.4, 0.0235609/step, 19.0712 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3086000 6469.0942 12225.1551 4943.2367 253.1742 -113573.9617 1353.8236 1.3292 0.0000 35099.9645 -53228.1843 307.5241 -88328.1487 -53043.5692 308.9216 -12238.4540 1.9069 455171.9032 -31.4927 -32.5494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3086000 WRITING COORDINATES TO DCD FILE AT STEP 3086000 WRITING COORDINATES TO RESTART FILE AT STEP 3086000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3086000 FINISHED WRITING RESTART VELOCITIES SMD 3086100 -25.1591 -4.2368 -23.5241 0 0 -136.105 PRESSURE: 3086100 -11245.6 37.4106 -304.779 37.4106 -11360.1 -225.269 -276.254 -230.13 -13539.3 GPRESSURE: 3086100 844.335 -78.1268 -156.601 -3.69807 723.523 -170.737 3.58111 -70.6767 -1458.69 PRESSAVG: 3086100 834.281 -132.695 -98.4724 -132.695 513.726 -26.7121 -73.2606 -32.5225 -1349.13 GPRESSAVG: 3086100 834.089 -141.134 -106.738 -140.633 513.355 -40.0752 -64.9609 -37.5795 -1346.37 ENERGY: 3086100 6470.3004 12333.1136 4936.7401 227.0262 -113589.2675 1313.0426 1.1430 0.0000 35122.1158 -53185.7858 307.7181 -88307.9016 -52992.5862 308.8827 -12048.3417 36.3876 455614.5785 -0.3758 0.3575 SMD 3086200 -24.8871 -3.94745 -23.659 0 0 -126.798 PRESSURE: 3086200 -11500.4 -302.814 -483.65 -302.814 -12290.8 -504.122 -450.687 -509.537 -13383.4 GPRESSURE: 3086200 684.459 -112.811 -228.39 -195.284 241.925 -370.644 -253.493 -261.198 -1160.68 PRESSAVG: 3086200 810.018 -78.0545 -83.252 -78.0545 461.254 -65.8442 -54.5835 -69.9061 -1262.63 GPRESSAVG: 3086200 816.33 -71.8121 -86.0343 -86.0411 474.326 -51.5198 -53.2956 -69.682 -1267.26 ENERGY: 3086200 6488.7425 12327.6521 4996.8282 227.7774 -113680.8976 1284.3905 2.1789 0.0000 35106.6280 -53246.7001 307.5824 -88353.3280 -53064.6184 308.8811 -12391.5305 -78.0993 455287.3290 2.8791 7.7986 SMD 3086300 -24.9402 -4.06067 -23.27 0 0 -153.893 PRESSURE: 3086300 -11235.3 -390.621 -383.386 -390.621 -11901.9 -187.448 -353.825 -193.2 -13237.6 GPRESSURE: 3086300 923.466 63.1109 -377.006 -312.822 547.518 -228.966 -215.953 -171.64 -965.996 PRESSAVG: 3086300 855.019 -74.262 -246.271 -74.262 393.084 94.1079 -214.49 88.4243 -1264.73 GPRESSAVG: 3086300 849.348 -72.0801 -233.881 -65.7681 385.685 80.1524 -207.682 86.548 -1265.91 ENERGY: 3086300 6353.1812 12254.4588 4942.8461 231.6879 -113586.4548 1213.2785 1.8655 0.0000 35419.7860 -53169.3508 310.3261 -88589.1368 -52981.4864 309.7697 -12124.9141 168.3293 454794.8600 -5.5419 -10.2911 SMD 3086400 -25.2007 -4.51084 -23.9135 0 0 -109.255 PRESSURE: 3086400 -11555.5 -166.372 -295.955 -166.372 -12195.6 -50.8968 -273.259 -60.1354 -13084.9 GPRESSURE: 3086400 592.75 5.51661 -176.114 -77.101 383.369 10.2054 -176.423 -42.7268 -1071.29 PRESSAVG: 3086400 836.393 -45.9074 -69.7722 -45.9074 439.158 63.5428 -44.4297 53.9485 -1202.53 GPRESSAVG: 3086400 834.449 -53.3316 -80.5112 -44.2705 441.054 67.1696 -40.4686 53.6669 -1207.75 ENERGY: 3086400 6439.6917 12333.5393 5000.3163 257.3270 -113231.7618 1125.4875 2.1343 0.0000 35053.2367 -53020.0290 307.1147 -88073.2657 -52829.6761 309.5680 -12278.6547 -31.7248 455820.1902 24.3402 22.5838 SMD 3086500 -25.3227 -4.50819 -24.1031 0 0 -96.153 PRESSURE: 3086500 -11856.3 -44.3301 -311.672 -44.3301 -12300.6 111.139 -288.315 97.9057 -13420.8 GPRESSURE: 3086500 561.728 -201.686 -142.506 -138.069 276.173 9.95778 -206.196 37.9452 -1024.6 PRESSAVG: 3086500 848.315 -98.0522 -138.598 -98.0522 350.993 65.2475 -112.978 57.1997 -1220.65 GPRESSAVG: 3086500 850.468 -91.9445 -125.442 -98.0709 347.418 70.0981 -123.738 50.8535 -1220.68 ENERGY: 3086500 6458.5347 12272.8242 4976.8839 252.6998 -113657.7503 1289.2486 2.3152 0.0000 35389.6630 -53015.5809 310.0622 -88405.2439 -52822.6550 309.1251 -12525.9130 -62.2335 455660.4893 -7.1157 -7.5995 SMD 3086600 -25.0821 -4.61797 -23.7274 0 0 -122.322 PRESSURE: 3086600 -12399.9 -110.103 84.5763 -110.103 -12314.7 -45.507 105.6 -58.6922 -13302.1 GPRESSURE: 3086600 -158.661 -202.664 27.0239 -172.208 24.8451 -89.5705 -96.8586 90.8535 -1230.22 PRESSAVG: 3086600 755.823 -88.6394 -13.0791 -88.6394 395.97 161.655 7.63155 147.126 -1047.58 GPRESSAVG: 3086600 747.238 -93.1347 -27.7467 -99.956 389.63 155.22 18.3102 158.109 -1046.06 ENERGY: 3086600 6565.2816 12355.7199 4994.3037 254.7908 -113367.5235 1108.7688 1.4792 0.0000 35047.1848 -53039.9948 307.0616 -88087.1796 -52857.2904 310.4769 -12672.2321 -454.6776 456140.2398 34.7389 30.2681 SMD 3086700 -24.705 -4.14982 -23.6771 0 0 -125.886 PRESSURE: 3086700 -11252.4 60.0835 -157.495 60.0835 -12103.6 75.2782 -126.673 57.9274 -12825.1 GPRESSURE: 3086700 890.925 29.3517 -110.233 -12.6872 359.256 30.9904 -62.7941 82.4118 -818.961 PRESSAVG: 3086700 674.223 -76.4644 -40.0158 -76.4644 326.272 44.4642 -11.0297 29.0454 -1060.77 GPRESSAVG: 3086700 675.753 -80.9117 -43.9703 -63.1336 332.994 55.5909 -11.7453 20.1882 -1072.28 ENERGY: 3086700 6358.4654 12287.0084 5033.0874 254.6871 -113525.9347 1212.1948 2.8339 0.0000 35432.2970 -52945.3606 310.4357 -88377.6576 -52756.0846 309.2165 -12060.3421 143.7401 455846.3754 -20.0915 -21.1774 SMD 3086800 -24.6465 -4.26033 -23.6524 0 0 -127.678 PRESSURE: 3086800 -11553.3 -48.2558 82.2649 -48.2558 -11641.6 12.2829 116.47 -6.26774 -13150.8 GPRESSURE: 3086800 615.156 -221.792 55.0602 -138.666 450.691 104.871 167.583 63.6037 -1257.51 PRESSAVG: 3086800 765.913 -144.091 -16.0153 -144.091 450.702 32.7821 14.5717 17.3331 -1230.89 GPRESSAVG: 3086800 766.331 -133.585 -10.5305 -152.007 453.616 19.6394 9.3176 20.1504 -1222.97 ENERGY: 3086800 6503.7936 12303.9566 5031.4712 242.9855 -113796.5530 1426.0947 2.8944 0.0000 35377.7110 -52907.6459 309.9575 -88285.3569 -52731.5864 310.2146 -12115.2126 -63.8870 455850.7287 -4.7595 -1.0071 SMD 3086900 -25.0149 -4.40788 -23.6739 0 0 -126.251 PRESSURE: 3086900 -11356.3 -579.048 -210.706 -579.048 -12025.8 41.1939 -182.543 40.1138 -12875.2 GPRESSURE: 3086900 601.413 -522.909 -168.048 -473.003 58.7754 218.978 -243.969 37.3702 -884.104 PRESSAVG: 3086900 795.593 -156.212 -65.7576 -156.212 461.986 20.8628 -34.1835 8.62878 -1165.37 GPRESSAVG: 3086900 789.932 -169.622 -74.194 -152.97 463.27 27.4258 -27.3565 21.4221 -1156.47 ENERGY: 3086900 6418.0562 12191.5530 5037.7835 274.7946 -113632.3632 1281.8024 1.8614 0.0000 35506.5429 -52919.9693 311.0862 -88426.5122 -52731.7943 309.7128 -12085.7344 -74.6385 455510.1760 30.7372 32.2446 SMD 3087000 -25.161 -4.67653 -23.943 0 0 -107.626 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3087000 -11446.1 -700.263 8.58577 -700.263 -12170 -16.9841 40.8748 -16.9218 -13207.2 GPRESSURE: 3087000 753.217 -435.675 -62.4341 -158.435 46.6224 -124.225 71.4994 -136.028 -1076.97 PRESSAVG: 3087000 784.77 -250.243 -208.012 -250.243 419.626 -21.5272 -179.942 -18.2088 -1255.12 GPRESSAVG: 3087000 797.338 -237.75 -193.841 -247.353 417.838 -24.3741 -186.388 -28.24 -1255.43 TIMING: 3087000 CPU: 71818.7, 0.0233364/step Wall: 71818.7, 0.0233364/step, 18.883 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3087000 6429.7844 12289.3830 5036.6796 250.6748 -113605.4321 1306.0955 2.2149 0.0000 35383.2582 -52907.3417 310.0061 -88290.5999 -52725.2323 310.1259 -12274.4221 -92.3775 454652.8357 -16.9080 -13.4195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3087000 WRITING COORDINATES TO DCD FILE AT STEP 3087000 WRITING COORDINATES TO RESTART FILE AT STEP 3087000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3087000 FINISHED WRITING RESTART VELOCITIES SMD 3087100 -24.3288 -4.65201 -23.7775 0 0 -119.193 PRESSURE: 3087100 -11931.3 -209.278 59.746 -209.278 -11868.8 44.7969 97.9387 40.2002 -13631.5 GPRESSURE: 3087100 657.741 -95.7921 62.2605 -122.3 236.736 9.32449 -34.1338 -8.92906 -1490.68 PRESSAVG: 3087100 839.187 -297.267 -62.2341 -297.267 463.103 1.984 -28.0352 -0.932413 -1313.75 GPRESSAVG: 3087100 841.24 -298.106 -69.9351 -294.192 465.647 6.73047 -30.7143 7.13481 -1316.88 ENERGY: 3087100 6470.3979 12187.1089 5075.7470 257.4679 -113542.3696 1185.9517 3.2936 0.0000 35359.9228 -53002.4799 309.8017 -88362.4027 -52820.6542 310.5590 -12477.1997 -198.7332 454136.0741 -3.8214 -3.3314 SMD 3087200 -24.2907 -4.74297 -23.4953 0 0 -138.869 PRESSURE: 3087200 -11375.5 -432.107 -48.3673 -432.107 -12003.5 -86.1555 -5.55239 -92.3579 -13450.5 GPRESSURE: 3087200 750.542 -159.446 -26.1052 -460.108 414.863 187.547 7.7031 41.1581 -1368.85 PRESSAVG: 3087200 701.322 -224.441 -83.8988 -224.441 484.58 61.0058 -42.4462 55.5655 -1146.16 GPRESSAVG: 3087200 688.291 -226.832 -88.326 -231.092 490.478 55.4786 -32.62 56.0266 -1143.71 ENERGY: 3087200 6426.7554 12350.4297 5082.6419 248.6399 -113357.5799 1209.4769 2.5215 0.0000 35020.5375 -53016.5771 306.8282 -88037.1146 -52834.0703 310.2951 -12276.5220 -67.8135 454521.1572 13.2489 11.6853 SMD 3087300 -25.0538 -4.76503 -23.5861 0 0 -132.63 PRESSURE: 3087300 -12065.4 -341.304 -34.9028 -341.304 -12572.3 -448.245 7.69618 -452.102 -13325.2 GPRESSURE: 3087300 587.232 -11.9353 -24.0991 -110.706 214.722 -168.946 27.388 -172.414 -934.332 PRESSAVG: 3087300 706.334 -116.987 -64.6988 -116.987 424.497 23.6305 -23.4677 18.4765 -1214.1 GPRESSAVG: 3087300 714.3 -124.934 -52.0918 -116.825 419.367 24.2583 -36.0371 10.5004 -1216.38 ENERGY: 3087300 6414.2728 12273.6903 5040.9049 248.4577 -113725.6135 1343.9626 3.1615 0.0000 35391.7138 -53009.4497 310.0802 -88401.1635 -52819.0900 309.4892 -12654.2957 -44.1259 454466.1506 -27.7556 -27.5711 SMD 3087400 -24.5742 -5.1958 -23.6005 0 0 -131.699 PRESSURE: 3087400 -11742.5 -402.92 139.559 -402.92 -12040.3 -179.11 177.355 -184.04 -13434.5 GPRESSURE: 3087400 917.251 -291.667 120.494 -192.6 507.036 -148.224 -188.952 -190.046 -1050.85 PRESSAVG: 3087400 614.817 -161.944 -110.444 -161.944 532.81 -107.156 -69.0266 -113.342 -1203.96 GPRESSAVG: 3087400 617.451 -151.691 -97.454 -163.065 527.771 -106.082 -73.0114 -104.61 -1210.6 ENERGY: 3087400 6440.8967 12332.4649 4998.3731 257.1681 -113617.9955 1250.6198 3.6392 0.0000 35384.2314 -52950.6022 310.0146 -88334.8337 -52760.9448 310.6941 -12405.7460 124.4782 453812.8242 -18.7794 -21.7922 SMD 3087500 -23.6765 -4.76011 -23.0648 0 0 -168.983 PRESSURE: 3087500 -11237.7 -481.603 228.214 -481.603 -11830.5 123.241 272.546 122.361 -13645.3 GPRESSURE: 3087500 930.077 -430.567 74.8731 -375.503 125.152 114.818 76.0138 -251.254 -1565.8 PRESSAVG: 3087500 714.201 -202.411 51.7052 -202.411 480.623 116.11 94.04 110.92 -1248.67 GPRESSAVG: 3087500 709.516 -204.137 30.9001 -200.35 473.122 119.174 95.9233 112.029 -1252.5 ENERGY: 3087500 6438.0916 12425.6830 4966.4629 245.1661 -113356.0620 1018.4751 3.7153 0.0000 35362.1899 -52896.2780 309.8215 -88258.4679 -52717.5841 310.4914 -12237.8151 -170.1911 454770.0095 -17.9482 -23.2881 SMD 3087600 -24.573 -4.71181 -23.6479 0 0 -128.545 PRESSURE: 3087600 -11485.9 -209.899 -216.809 -209.899 -12103.8 16.6633 -176.126 16.6899 -13415.3 GPRESSURE: 3087600 681.758 -179.988 -156.302 -103.708 206.182 3.67972 -98.1855 87.8224 -1474.37 PRESSAVG: 3087600 670.918 -107.072 -80.0356 -107.072 476.885 31.137 -31.8109 30.8069 -1147.11 GPRESSAVG: 3087600 664.994 -108.309 -77.8792 -105.782 482.453 28.8469 -29.1763 22.2929 -1143.86 ENERGY: 3087600 6433.8753 12358.1506 4959.2682 245.9334 -113623.0289 1314.1107 2.4899 0.0000 35381.0118 -52928.1890 309.9864 -88309.2007 -52744.6292 310.0830 -12334.9709 -195.4781 454555.0183 0.2317 1.1966 SMD 3087700 -25.4969 -5.31316 -23.9148 0 0 -110.069 PRESSURE: 3087700 -11864.4 -208.416 -359.769 -208.416 -11562.8 -73.6343 -320.029 -78.6738 -13130.5 GPRESSURE: 3087700 589.469 -190.104 -211 -52.9141 507.493 -15.0602 -168.839 11.8865 -1125.47 PRESSAVG: 3087700 745.518 -124.918 -115.433 -124.918 541.948 48.9587 -75.6168 46.1268 -1253.54 GPRESSAVG: 3087700 749.959 -125.62 -114.394 -118.545 544.92 43.1753 -77.3737 51.7175 -1257.54 ENERGY: 3087700 6462.8400 12282.4117 5052.2534 266.6876 -113268.9404 1197.7087 1.8606 0.0000 35027.9219 -52977.2565 306.8929 -88005.1784 -52793.1904 309.4643 -12185.9326 -9.5041 455101.7372 11.3093 12.4462 SMD 3087800 -25.2089 -4.76444 -23.8871 0 0 -112.064 PRESSURE: 3087800 -11581.6 38.339 -331.612 38.339 -11459.3 227.59 -295.483 224.637 -13258.2 GPRESSURE: 3087800 741.141 13.0986 -397.833 -5.60085 613.502 228.607 -14.5972 258.779 -1453.81 PRESSAVG: 3087800 627.642 -105.097 -89.0023 -105.097 606.078 72.768 -47.8936 67.1194 -1127.88 GPRESSAVG: 3087800 641.008 -108.412 -84.8254 -113.837 588.948 84.3214 -38.0944 54.1087 -1121.67 ENERGY: 3087800 6512.1143 12352.7784 5050.2321 237.1319 -113573.4375 1206.8632 1.8789 0.0000 35270.2180 -52942.2210 309.0157 -88212.4390 -52753.8797 309.2333 -12099.6699 -33.0550 455013.0932 35.2783 36.0953 SMD 3087900 -24.8736 -4.55463 -23.7931 0 0 -118.666 PRESSURE: 3087900 -11071.2 -181.054 114.447 -181.054 -11401.1 295.27 145.19 285.34 -13376.2 GPRESSURE: 3087900 1039.32 -251.39 288.132 -56.4058 688.446 -24.3998 136.522 99.1936 -1185.05 PRESSAVG: 3087900 660.756 -80.137 -58.6912 -80.137 503.913 10.1804 -27.7134 3.09988 -1187.45 GPRESSAVG: 3087900 648.162 -75.83 -61.4417 -86.386 511.319 1.76148 -29.8532 2.41134 -1180.78 ENERGY: 3087900 6478.2263 12288.1967 5004.2222 266.4109 -113458.3748 1332.7169 2.4844 0.0000 35301.5183 -52784.5992 309.2899 -88086.1175 -52599.5018 310.3402 -11949.5018 180.9041 454790.7737 -7.5922 -7.0994 SMD 3088000 -25.1495 -4.86111 -23.5589 0 0 -135.002 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3088000 -11585.8 -460.011 142.72 -460.011 -11533.6 340.152 186.138 325.882 -13765.2 GPRESSURE: 3088000 759.16 -468.273 221.258 -421.743 718.907 120.643 213.564 70.1356 -1555.22 PRESSAVG: 3088000 656.01 -210.341 11.8502 -210.341 506.502 53.3188 49.4295 42.5841 -1274.4 GPRESSAVG: 3088000 661.43 -200.067 10.2035 -202.608 518.507 65.1638 49.9401 47.7296 -1276.84 TIMING: 3088000 CPU: 71842.1, 0.0234066/step Wall: 71842.1, 0.0234066/step, 18.9333 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3088000 6475.1414 12494.9493 5014.0671 263.4979 -113429.4330 1162.2297 3.0243 0.0000 35173.3525 -52843.1708 308.1670 -88016.5233 -52658.3811 309.4139 -12294.9006 -25.7191 454801.6770 -37.2959 -32.3014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3088000 WRITING COORDINATES TO DCD FILE AT STEP 3088000 WRITING COORDINATES TO RESTART FILE AT STEP 3088000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3088000 FINISHED WRITING RESTART VELOCITIES SMD 3088100 -25.4144 -4.87333 -23.7614 0 0 -121.004 PRESSURE: 3088100 -11949.2 -73.2763 120.302 -73.2763 -12213.2 370.62 145.416 353.465 -13692.8 GPRESSURE: 3088100 760.687 31.4635 350.227 -4.41219 247.273 22.125 253.685 -151.838 -1331.62 PRESSAVG: 3088100 583.072 -141.736 2.83904 -141.736 659.242 86.5016 38.0438 71.4181 -1211.54 GPRESSAVG: 3088100 586.241 -143.411 5.65565 -140.807 654.786 83.6589 24.4112 68.6933 -1215.79 ENERGY: 3088100 6531.4552 12454.6576 5024.3997 248.0643 -113382.7864 1240.4394 1.5569 0.0000 35092.8016 -52789.4117 307.4613 -87882.2133 -52607.1811 309.9695 -12618.4186 -107.8869 455529.5394 10.2567 8.4142 SMD 3088200 -25.1655 -4.72584 -23.9576 0 0 -107.444 PRESSURE: 3088200 -12297.4 -125.926 15.7366 -125.926 -12471.4 95.1933 39.6074 73.1133 -13967.9 GPRESSURE: 3088200 427.1 -126.361 41.582 -157.769 186.729 -36.5998 -23.2463 68.425 -1647.3 PRESSAVG: 3088200 645.977 -179.647 14.7844 -179.647 591.965 100.529 43.8276 80.5629 -1205.98 GPRESSAVG: 3088200 642.3 -186.455 10.601 -173.667 584.874 90.5032 53.7157 83.4924 -1204.1 ENERGY: 3088200 6406.0502 12296.2446 5043.5507 265.7885 -113515.9367 1272.8745 2.1470 0.0000 35486.8248 -52742.4564 310.9135 -88229.2813 -52557.0259 310.5711 -12912.2081 -344.4905 455782.4038 10.6554 7.6924 LDB: ============= START OF LOAD BALANCING ============== 71891.2 LDB: ============== END OF LOAD BALANCING =============== 71891.2 SMD 3088300 -24.6836 -5.41424 -23.8956 0 0 -111.821 PRESSURE: 3088300 -11209.2 -347.654 134.089 -347.654 -11610.8 57.8402 169.291 45.3366 -13520.6 GPRESSURE: 3088300 909.381 -227.24 36.5388 -155.379 614.982 -60.0495 148.133 12.4254 -1454.77 PRESSAVG: 3088300 717.765 -200.233 -6.1844 -200.233 506.304 5.47229 22.7422 -14.573 -1212.59 GPRESSAVG: 3088300 711.557 -198.698 -5.83739 -207.615 510.61 19.8436 18.0045 -18.9471 -1217.88 ENERGY: 3088300 6522.5194 12416.6329 4989.6942 257.7230 -113106.3782 1112.0948 3.3679 0.0000 35083.8480 -52720.4981 307.3829 -87804.3460 -52533.7560 310.9796 -12113.5699 23.1975 456765.2621 3.8270 1.4276 LDB: ============= START OF LOAD BALANCING ============== 71893.6 LDB: TIME 71893.6 LOAD: AVG 1.55135 MAX 1.59297 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26853 LDB: TIME 71893.6 LOAD: AVG 1.55135 MAX 1.59297 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26853 LDB: ============== END OF LOAD BALANCING =============== 71893.6 SMD 3088400 -24.3792 -5.48333 -23.7502 0 0 -121.995 PRESSURE: 3088400 -11711.7 -473.12 -98.754 -473.12 -11952.1 110.484 -62.8101 94.7909 -13931.1 GPRESSURE: 3088400 438.511 -175.353 19.4376 -327.948 281.886 -28.08 -43.0346 -39.2026 -1758.9 PRESSAVG: 3088400 758.434 -213.353 27.6971 -213.353 568.032 170.436 65.9951 156.573 -1286.88 GPRESSAVG: 3088400 756.152 -218.289 25.0743 -207.206 562.777 160.739 74.6779 155.006 -1280.12 ENERGY: 3088400 6572.4092 12298.3467 5033.4768 270.5995 -113781.9544 1410.8406 3.3804 0.0000 35487.3688 -52705.5323 310.9183 -88192.9011 -52520.7903 311.5682 -12531.6691 -346.1682 454956.3399 13.1953 12.9357 SMD 3088500 -24.1809 -5.30104 -23.803 0 0 -118.392 PRESSURE: 3088500 -11869.9 -263.802 -69.7315 -263.802 -11644.6 227.885 -57.5531 216.232 -12977.9 GPRESSURE: 3088500 503.355 -46.0167 -36.2681 -128.276 513.147 77.1921 -113.314 106.726 -1010.89 PRESSAVG: 3088500 692.875 -100.633 -37.3781 -100.633 572.087 40.5324 -14.0392 29.5767 -1262.27 GPRESSAVG: 3088500 694.148 -104.552 -30.4356 -98.4829 580.841 42.8654 -13.7294 39.1913 -1272.29 ENERGY: 3088500 6564.6682 12351.2710 5024.5650 248.7918 -113799.3880 1440.1535 2.6160 0.0000 35454.5956 -52712.7269 310.6311 -88167.3225 -52530.1329 311.4625 -12164.1470 1.8695 455236.3648 0.8975 0.8992 SMD 3088600 -24.5801 -5.30332 -23.7766 0 0 -120.293 PRESSURE: 3088600 -11726.3 -61.1607 -154.1 -61.1607 -11798.5 5.96222 -148.349 -4.3942 -12926.5 GPRESSURE: 3088600 548.02 -66.9215 -253.01 -122.164 424.712 228.058 -134.501 72.1655 -962.632 PRESSAVG: 3088600 664.507 -90.6462 18.5831 -90.6462 576.706 78.156 28.3496 68.2174 -1230.14 GPRESSAVG: 3088600 673.99 -80.0196 12.8091 -94.481 576.052 74.8109 23.1804 67.387 -1228.69 ENERGY: 3088600 6455.8715 12318.2407 5053.6357 246.5553 -113620.5295 1388.8892 3.2046 0.0000 35491.0481 -52663.0843 310.9505 -88154.1324 -52473.1706 311.8900 -12150.4409 3.3666 456015.1513 3.6894 7.1174 SMD 3088700 -24.9618 -5.20444 -23.7959 0 0 -119.025 PRESSURE: 3088700 -11680 -158.905 305.479 -158.905 -11720.7 -100.256 314.734 -115.505 -13833.9 GPRESSURE: 3088700 408.725 -278.399 -95.972 -135.657 571.508 24.0864 33.4422 -57.6586 -1533.78 PRESSAVG: 3088700 672.805 -115.071 32.1938 -115.071 565.616 73.0449 37.5197 59.066 -1228.9 GPRESSAVG: 3088700 669.329 -118.903 41.9302 -112.739 562.166 74.503 31.3707 54.2209 -1221.08 ENERGY: 3088700 6490.7912 12378.9229 5048.7216 266.9463 -113524.9251 1316.1895 1.6335 0.0000 35329.0027 -52692.7173 309.5307 -88021.7201 -52505.2477 311.4876 -12411.5199 -184.5152 456700.6537 3.1732 3.4702 SMD 3088800 -24.8569 -4.98703 -23.9256 0 0 -110.083 PRESSURE: 3088800 -10990.4 -190.983 -58.7494 -190.983 -11319.5 313.824 -57.4682 297.027 -13344.6 GPRESSURE: 3088800 1604.32 -147.107 -5.03799 -4.88401 1018.6 125.387 -221.743 67.1784 -1090.25 PRESSAVG: 3088800 768.773 -189.897 27.6967 -189.897 500.45 206.929 35.7853 190.738 -1254.28 GPRESSAVG: 3088800 769.736 -194.591 27.5689 -198.455 505.051 206.118 42.8471 196.261 -1247.27 ENERGY: 3088800 6510.0994 12145.4295 4998.9436 257.5411 -113564.9313 1404.8767 1.5654 0.0000 35506.1313 -52740.3443 311.0826 -88246.4756 -52550.9878 309.7478 -11884.8384 510.8910 454541.8088 4.9792 9.1709 SMD 3088900 -24.8359 -4.78816 -23.9933 0 0 -105.448 PRESSURE: 3088900 -11721.6 -602.26 171.142 -602.26 -12087.1 554.902 195.847 529.623 -13689.4 GPRESSURE: 3088900 370.639 -210.088 254.296 -248.034 295.224 352.089 200.992 234.056 -1748.09 PRESSAVG: 3088900 709.187 -62.2543 -0.250092 -62.2543 459.602 169.236 12.524 145.303 -1210.99 GPRESSAVG: 3088900 707.663 -58.7308 -0.914683 -57.832 450.006 164.644 10.6372 144.675 -1224.87 ENERGY: 3088900 6511.3079 12322.0741 4993.9962 246.0509 -113381.9607 1239.7006 2.0102 0.0000 35259.0778 -52807.7430 308.9181 -88066.8209 -52616.3289 309.9521 -12499.3324 -360.7428 456276.4402 -14.0684 -22.4019 SMD 3089000 -24.5948 -4.44945 -23.478 0 0 -141.317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3089000 WRITING COORDINATES TO RESTART FILE AT STEP 3089000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3089000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3089000 -11727.3 -300.2 301.924 -300.2 -11748 525.6 317.157 517.746 -12847.5 GPRESSURE: 3089000 675.171 -7.52086 325.487 -165.36 429.889 232.405 190.622 241.086 -632.05 PRESSAVG: 3089000 742.368 -121.318 -53.7039 -121.318 567.112 216.804 -32.0219 201.421 -1276.64 GPRESSAVG: 3089000 747.41 -117.925 -61.889 -129.495 562.841 219.896 -18.794 196.218 -1269.59 TIMING: 3089000 CPU: 71865.6, 0.0234988/step Wall: 71865.6, 0.0234988/step, 19.0014 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3089000 6412.9000 12355.1258 4979.9063 256.9498 -113596.9876 1216.4211 0.8077 0.0000 35447.3057 -52927.5712 310.5672 -88374.8769 -52734.0367 309.8790 -12107.6083 157.6699 454682.2129 10.9459 13.5522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3089000 SMD 3089100 -24.5496 -4.38467 -23.8677 0 0 -114.312 PRESSURE: 3089100 -11776.4 -210.709 227.205 -210.709 -11824.7 689.031 234.615 684.608 -13136.4 GPRESSURE: 3089100 166.356 -135.768 60.1781 -88.9715 195.478 323.014 257.835 398.671 -1266.04 PRESSAVG: 3089100 592.84 -87.5291 44.5053 -87.5291 558.67 305.732 55.7067 298.916 -1187.06 GPRESSAVG: 3089100 588.295 -88.0753 59.1994 -80.3109 563.375 300.966 41.8318 305.391 -1185.55 ENERGY: 3089100 6496.1570 12232.1914 4993.4748 241.8193 -113492.0384 1256.4024 2.0237 0.0000 35309.1336 -52960.8362 309.3567 -88269.9698 -52773.8830 309.5783 -12245.8046 -301.4021 454692.5545 -11.8515 -11.2936 SMD 3089200 -25.1086 -5.12869 -23.7964 0 0 -119.334 PRESSURE: 3089200 -11679.5 136.426 -3.38902 136.426 -11033.5 744.429 6.17664 732.831 -12759 GPRESSURE: 3089200 511.568 280.375 11.3823 105.8 1013.97 298.181 68.2307 448.19 -526.402 PRESSAVG: 3089200 594.559 -65.2148 60.5974 -65.2148 543.963 333.798 66.5821 325.72 -1117.12 GPRESSAVG: 3089200 592.94 -69.1464 49.7543 -72.6675 543.747 337.012 61.5367 325.548 -1113.4 ENERGY: 3089200 6409.1814 12271.6076 4976.2601 258.1783 -113536.7733 1355.8617 0.8973 0.0000 35381.4194 -52883.3676 309.9900 -88264.7870 -52690.7272 309.7671 -11823.9910 333.0449 454177.4302 7.1357 7.7619 SMD 3089300 -25.5049 -5.03966 -23.8202 0 0 -117.75 PRESSURE: 3089300 -11918.4 -291.65 174.289 -291.65 -11914.9 189.065 196.729 168.495 -13207.4 GPRESSURE: 3089300 362.331 -201.336 56.8777 -257.551 453.227 280.286 15.1213 56.6124 -1110.86 PRESSAVG: 3089300 524.474 -154.531 20.7489 -154.531 647.198 216.706 37.4383 199.939 -1062.53 GPRESSAVG: 3089300 534.993 -158.348 12.6089 -145.316 657.99 218.286 49.9849 193.565 -1072.43 ENERGY: 3089300 6526.5415 12437.3430 4948.4244 246.4174 -113333.5096 985.5299 1.7746 0.0000 35218.0839 -52969.3949 308.5589 -88187.4787 -52787.2639 309.5110 -12346.8819 -98.4349 455184.1195 36.3801 40.1848 SMD 3089400 -24.7924 -4.91516 -23.8306 0 0 -117.101 PRESSURE: 3089400 -11574.8 -230.389 104.145 -230.389 -11857.6 -126.198 137.79 -146.935 -12400.8 GPRESSURE: 3089400 861.219 -37.9512 -16.6886 -93.2692 825.081 -28.1268 -5.52972 -118.055 -357.495 PRESSAVG: 3089400 521.004 -76.1819 99.871 -76.1819 632.877 157.29 130.17 133.118 -1107.81 GPRESSAVG: 3089400 517.973 -64.4577 105.55 -80.8219 626.958 157.926 126.296 135.785 -1104.28 ENERGY: 3089400 6479.5148 12292.1083 4988.3699 254.3683 -113925.5172 1611.3701 2.7758 0.0000 35389.7767 -52907.2333 310.0632 -88297.0101 -52717.6461 310.5762 -11944.4025 442.9349 454229.6430 15.3559 13.5495 SMD 3089500 -24.6377 -4.82971 -23.9392 0 0 -109.622 PRESSURE: 3089500 -12236.2 -185.449 86.7595 -185.449 -11735.2 -20.3749 125.749 -35.7755 -13579.3 GPRESSURE: 3089500 474.124 -170.486 19.2687 -116.415 731.129 114.928 159.437 -49.8797 -1165.4 PRESSAVG: 3089500 710.368 -41.2646 44.1107 -41.2646 543.72 71.6262 78.5409 54.626 -1251.58 GPRESSAVG: 3089500 704.568 -43.6355 42.7915 -36.6864 540.57 78.2562 70.811 51.6664 -1251.02 ENERGY: 3089500 6488.3931 12242.2595 4956.3097 249.3574 -113697.7459 1395.8438 3.9272 0.0000 35427.2117 -52934.4434 310.3912 -88361.6552 -52744.9497 310.4555 -12516.9039 13.2839 454859.5665 0.8361 -1.9621 SMD 3089600 -25.3294 -4.70081 -24.0172 0 0 -104.272 PRESSURE: 3089600 -11895.5 -250.142 45.8337 -250.142 -11766.7 558.334 83.8497 544.722 -13994.4 GPRESSURE: 3089600 603.804 -23.7499 167.554 -223.154 698.41 280.257 138.716 292.84 -1621.31 PRESSAVG: 3089600 565.847 -100.577 53.036 -100.577 636.509 205.191 89.9981 192.347 -1239.29 GPRESSAVG: 3089600 565.684 -103.87 65.8053 -108.123 636.969 198.068 88.7907 196.9 -1238.57 ENERGY: 3089600 6422.3712 12342.3177 5088.7380 273.3107 -114049.8083 1559.8057 2.5362 0.0000 35416.3512 -52944.3777 310.2960 -88360.7289 -52756.8655 310.1687 -12552.2212 -106.3650 455075.9053 -12.3108 -11.9734 SMD 3089700 -25.3427 -4.58891 -23.9579 0 0 -108.461 PRESSURE: 3089700 -10980.8 -311.212 -266.289 -311.212 -11615.8 495.201 -213.356 477.284 -12738.9 GPRESSURE: 3089700 1175.73 -152.723 -213.222 -122.382 934.069 370.313 -201.972 500.794 -665.585 PRESSAVG: 3089700 611.145 -63.4094 18.4267 -63.4094 611.532 107.299 67.5545 93.7948 -1190.21 GPRESSAVG: 3089700 604.133 -68.9503 4.25266 -59.9598 614.601 113.027 72.8463 89.4961 -1192.85 ENERGY: 3089700 6369.8858 12243.5666 5053.8671 261.7371 -113694.5797 1427.7153 4.1718 0.0000 35525.5501 -52808.0859 311.2528 -88333.6360 -52622.3890 310.7896 -11778.5129 481.4045 455810.4189 10.8241 8.6268 SMD 3089800 -24.9345 -3.94257 -23.6711 0 0 -128.462 PRESSURE: 3089800 -11939.2 -538.812 27.752 -538.812 -11793.6 259.028 69.8507 235.254 -13442.5 GPRESSURE: 3089800 307.579 -267.166 -161.165 -148.422 306.701 194.672 -49.6999 154.773 -1473.49 PRESSAVG: 3089800 633.472 -43.7136 61.3582 -43.7136 538.445 167.887 110.849 147.979 -1115.9 GPRESSAVG: 3089800 633.766 -47.1631 64.9892 -39.9806 539.402 161.641 111.831 159 -1121.69 ENERGY: 3089800 6452.5542 12279.4921 5016.5813 239.5679 -113393.1910 1160.9051 3.6347 0.0000 35395.5971 -52844.8586 310.1142 -88240.4557 -52659.0492 310.2782 -12391.7750 -286.4041 456280.9311 18.6728 17.1595 SMD 3089900 -24.8069 -3.42796 -23.7778 0 0 -121.119 PRESSURE: 3089900 -11584 -322.256 99.6589 -322.256 -11245 198.663 133.332 181.881 -13019.2 GPRESSURE: 3089900 686.96 -223.145 102.086 -138.426 650.868 217.663 -80.8332 67.3496 -969.527 PRESSAVG: 3089900 585.134 -46.9878 -129.592 -46.9878 562.335 111.312 -97.7767 88.6801 -1144.12 GPRESSAVG: 3089900 590.056 -39.827 -129.902 -35.8331 562.432 118.918 -106.309 76.6198 -1138.78 ENERGY: 3089900 6498.7855 12295.0030 5003.5475 280.8424 -113090.3901 1003.9197 2.1659 0.0000 35249.4695 -52756.6566 308.8339 -88006.1261 -52569.2536 311.0797 -11949.3975 122.7669 455926.5404 1.1168 4.5687 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3090000 -24.6165 -3.48095 -24.0949 0 0 -99.1569 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3090000 -11780.8 -611.748 14.0959 -611.748 -12089.6 -87.4854 50.9993 -109.114 -13837.6 GPRESSURE: 3090000 343.731 -292.561 -63.9601 -543.583 248.598 -215.246 -23.0175 -170.896 -1785.84 PRESSAVG: 3090000 698.821 -100.191 -81.1728 -100.191 523.332 134.435 -45.2442 115.53 -1205.01 GPRESSAVG: 3090000 699.487 -92.6049 -74.9451 -107.434 518.188 121.35 -30.8539 119.34 -1206.84 TIMING: 3090000 CPU: 71888.9, 0.0233209/step Wall: 71888.9, 0.0233209/step, 18.8511 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090000 6462.1784 12297.5923 4968.3751 249.5286 -113404.6416 1171.4004 3.2335 0.0000 35504.5544 -52747.7788 311.0688 -88252.3333 -52555.4240 310.5146 -12569.3493 -397.8353 457009.4371 5.7147 3.6101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3090000 WRITING COORDINATES TO DCD FILE AT STEP 3090000 WRITING COORDINATES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART VELOCITIES SMD 3090100 -24.5284 -3.56457 -24.062 0 0 -101.508 PRESSURE: 3090100 -11082.2 -353.423 186.593 -353.423 -11895.4 -207.521 218.471 -228.081 -13685.9 GPRESSURE: 3090100 892.772 -252.293 261.471 -209.53 397.902 -244.432 111.961 -190.984 -1493.35 PRESSAVG: 3090100 788.696 -26.6492 18.2522 -26.6492 454.978 90.9066 51.5942 69.1894 -1191.48 GPRESSAVG: 3090100 774.838 -31.8323 12.1707 -32.5392 461.916 101.533 54.0312 67.1348 -1186.6 ENERGY: 3090100 6460.2132 12330.7069 4965.9073 249.3915 -113394.1295 1155.8544 4.7918 0.0000 35485.9760 -52741.2885 310.9061 -88227.2644 -52544.7110 311.2142 -12221.1481 -67.5576 456130.4239 17.3962 16.7194 SMD 3090200 -24.4935 -3.67123 -23.852 0 0 -116.168 PRESSURE: 3090200 -11610.1 117.444 -154.751 117.444 -11841.9 353.313 -134.169 335.751 -13516.4 GPRESSURE: 3090200 470.559 114.339 -49.5109 38.8152 397.65 250.545 -3.48124 326.659 -1220.82 PRESSAVG: 3090200 782.312 31.9208 -41.0791 31.9208 470.919 76.0089 -15.8618 55.3064 -1249.32 GPRESSAVG: 3090200 794.009 29.1249 -33.2538 28.9448 469.094 76.2692 -19.2281 57.4954 -1252.56 ENERGY: 3090200 6496.8699 12283.1735 5055.9884 260.7737 -113444.2408 1091.7206 2.7668 0.0000 35560.7582 -52692.1896 311.5612 -88252.9477 -52504.8807 311.3441 -12322.7710 -117.5382 455292.6660 1.3025 3.5138 SMD 3090300 -25.2256 -3.68225 -23.8273 0 0 -117.953 PRESSURE: 3090300 -10777.8 -185.446 -68.2361 -185.446 -10970 214.845 -47.0351 206.06 -13319.5 GPRESSURE: 3090300 1232.48 -124.569 -4.67004 -69.7048 1182.95 303.13 -65.7558 225.647 -1151.37 PRESSAVG: 3090300 723.135 -136.443 -57.8939 -136.443 653.207 146.267 -39.6818 134.852 -1454.52 GPRESSAVG: 3090300 728.938 -130.926 -60.8934 -139.113 646.766 148.3 -54.6605 139.043 -1453.95 ENERGY: 3090300 6464.0590 12384.6865 5016.3216 252.3807 -113521.2345 1322.3766 2.0935 0.0000 35303.4720 -52775.8446 309.3071 -88079.3166 -52593.4405 310.4519 -11689.0905 421.3567 454568.5432 -26.0602 -26.0829 SMD 3090400 -25.2728 -4.14014 -24.1457 0 0 -95.9 PRESSURE: 3090400 -11398.4 -261.353 -47.9447 -261.353 -11019.3 -148.929 -21.12 -161.523 -12893.5 GPRESSURE: 3090400 723.457 -164.047 139.24 -59.2581 866.155 -53.3679 3.04341 -132.252 -1070.53 PRESSAVG: 3090400 682.741 -121.835 32.6967 -121.835 569.616 130.173 62.2489 119.039 -1254.9 GPRESSAVG: 3090400 680.019 -128.132 30.3894 -112.407 565.741 123.87 65.7342 120.723 -1257.74 ENERGY: 3090400 6445.8848 12296.9855 5019.1847 233.9827 -113339.5626 1305.9906 1.6607 0.0000 35207.8370 -52828.0366 308.4692 -88035.8736 -52639.1903 309.8923 -11770.3906 173.0286 456595.4065 -0.8490 -3.9932 SMD 3090500 -25.3688 -3.8642 -24.0309 0 0 -103.945 PRESSURE: 3090500 -11561 -42.8713 -47.4776 -42.8713 -11722.2 -99.0262 -16.2362 -104.523 -13638.7 GPRESSURE: 3090500 568.683 -149.77 115.402 -96.2755 210.239 -162.088 -50.5067 -41.4585 -1610.78 PRESSAVG: 3090500 581.821 -98.0845 17.4224 -98.0845 713.923 -56.1815 44.1024 -63.8674 -1283.96 GPRESSAVG: 3090500 579.183 -98.8998 17.5098 -96.3475 720.328 -48.5103 48.6938 -69.6486 -1280.98 ENERGY: 3090500 6454.1339 12447.9957 4981.6365 240.4436 -113473.0069 1395.1295 1.8049 0.0000 35219.1805 -52732.6823 308.5686 -87951.8628 -52541.0207 310.1339 -12307.3005 -277.2868 456172.5581 3.9278 6.1758 SMD 3090600 -25.2703 -3.80708 -23.9914 0 0 -106.76 PRESSURE: 3090600 -11431 199.169 53.1898 199.169 -11289.5 -123.339 80.3951 -128.144 -13510.8 GPRESSURE: 3090600 898.598 -144.138 43.9373 -23.3482 745.385 -174.051 -48.406 176.457 -1339.6 PRESSAVG: 3090600 638.983 -72.5099 27.4962 -72.5099 659.661 -23.7095 57.2233 -27.9088 -1299.62 GPRESSAVG: 3090600 644.31 -67.1314 23.4851 -71.1887 654.999 -29.9223 49.8599 -25.5749 -1295.2 ENERGY: 3090600 6467.7447 12273.7991 4935.0405 239.4240 -113188.6231 1170.3914 1.7418 0.0000 35346.8133 -52753.6683 309.6868 -88100.4816 -52565.4351 309.9572 -12077.0879 101.4617 456682.3046 -0.3244 1.3710 SMD 3090700 -25.0903 -4.05212 -24.0058 0 0 -105.828 PRESSURE: 3090700 -11941.9 60.1811 27.3997 60.1811 -11987.2 -51.171 58.7177 -60.9133 -13360.5 GPRESSURE: 3090700 388.882 -134.571 -65.5992 25.8241 452.352 -122.379 29.5769 200.341 -1207.07 PRESSAVG: 3090700 530.509 -100.507 -66.5397 -100.507 676.296 -80.9044 -36.3321 -88.9063 -1164.21 GPRESSAVG: 3090700 527.56 -104.449 -75.4438 -98.7607 676.656 -75.5327 -29.3837 -86.9938 -1169.05 ENERGY: 3090700 6360.3223 12270.3055 4952.2932 256.7768 -113340.6682 1243.8000 1.4829 0.0000 35526.7717 -52728.9158 311.2635 -88255.6875 -52542.9880 310.8796 -12429.8464 -121.9446 455987.1386 14.1975 11.7236 SMD 3090800 -25.3367 -4.03872 -23.7929 0 0 -120.694 PRESSURE: 3090800 -11017 -101.241 39.8215 -101.241 -11691.9 62.2173 70.1558 51.5185 -12882.7 GPRESSURE: 3090800 981.559 15.2401 -75.9993 -231.783 605.526 260.975 -6.73912 210.423 -698.453 PRESSAVG: 3090800 586.748 -63.0927 -6.73922 -63.0927 532.123 -53.7057 24.7086 -61.422 -1185.06 GPRESSAVG: 3090800 579.833 -61.3288 -4.14294 -65.5821 548.525 -44.6367 21.4239 -60.8975 -1189.04 ENERGY: 3090800 6482.3901 12349.9449 4999.0698 243.6917 -113561.4171 1451.8840 1.1114 0.0000 35303.8414 -52729.4839 309.3103 -88033.3253 -52544.4616 310.4635 -11863.8653 296.2110 455245.6322 -22.0622 -20.2264 SMD 3090900 -25.0943 -3.73745 -23.7381 0 0 -124.566 PRESSURE: 3090900 -11078.6 38.2551 156.228 38.2551 -11755.8 -78.6701 183.838 -84.652 -14050.5 GPRESSURE: 3090900 734.793 54.984 152.286 76.9358 276.978 50.6338 76.2693 105.29 -1736.55 PRESSAVG: 3090900 685.227 -80.8881 -58.2305 -80.8881 668.128 66.2847 -28.7862 57.6416 -1236.27 GPRESSAVG: 3090900 684.771 -77.3874 -42.9504 -75.2148 654.664 56.5036 -17.7854 49.3792 -1230.46 ENERGY: 3090900 6473.7715 12269.3033 4999.7121 247.0705 -113416.1914 1258.1296 0.9711 0.0000 35424.1606 -52743.0728 310.3645 -88167.2334 -52553.4824 310.5700 -12294.9797 -241.5946 456272.4510 39.0287 36.3240 SMD 3091000 -24.8315 -3.56587 -24.0153 0 0 -105.38 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3091000 -11380.5 -66.7316 210.418 -66.7316 -11516.9 94.1581 234.82 85.6874 -13156.5 GPRESSURE: 3091000 972.889 -16.9863 -30.4375 33.8355 765.815 122.578 146.648 226.324 -1137.92 PRESSAVG: 3091000 697.614 -68.8754 -35.012 -68.8754 516.526 10.101 -12.8194 1.4401 -1293.41 GPRESSAVG: 3091000 706.704 -72.0133 -36.4611 -74.6261 525.048 4.78129 -12.4548 16.5152 -1292.62 TIMING: 3091000 CPU: 71912.3, 0.023327/step Wall: 71912.3, 0.023327/step, 18.8496 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3091000 6435.3610 12235.3484 5010.4577 246.0979 -113426.4575 1202.3423 2.2018 0.0000 35449.6999 -52844.9485 310.5882 -88294.6484 -52662.2444 309.8723 -12017.9674 200.2629 455795.5322 -26.4226 -20.2876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3091000 WRITING COORDINATES TO DCD FILE AT STEP 3091000 WRITING COORDINATES TO RESTART FILE AT STEP 3091000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3091000 FINISHED WRITING RESTART VELOCITIES SMD 3091100 -24.9378 -3.74883 -23.6898 0 0 -128.066 PRESSURE: 3091100 -11590.4 -52.6358 -23.089 -52.6358 -11951.5 -200.497 0.590583 -196.959 -12920.7 GPRESSURE: 3091100 838.439 43.398 -191.93 -124.775 344.559 -100.683 81.2863 -121.142 -943.641 PRESSAVG: 3091100 730.007 -93.8786 -55.7126 -93.8786 666.338 -19.4581 -30.9146 -22.4565 -1293.98 GPRESSAVG: 3091100 727.258 -91.1324 -60.5175 -102.509 663.072 -16.8506 -32.7301 -21.2974 -1293.56 ENERGY: 3091100 6461.8825 12411.6302 4965.7812 240.0501 -113423.8312 1191.5602 3.1496 0.0000 35436.4232 -52713.3543 310.4719 -88149.7775 -52526.6489 310.0136 -12154.2138 79.7857 456546.4599 34.1212 32.2550 SMD 3091200 -25.3849 -3.76024 -23.6251 0 0 -132.629 PRESSURE: 3091200 -11025.5 -249.082 -53.6494 -249.082 -11591.3 190.757 -37.7266 194.374 -13469.1 GPRESSURE: 3091200 1063.35 -103.009 -8.11398 -217.818 903.048 216.836 -246.204 185.924 -1307.09 PRESSAVG: 3091200 724.158 -35.3658 -112.834 -35.3658 536.182 54.7046 -91.3298 59.7294 -1275.05 GPRESSAVG: 3091200 716.372 -37.4975 -107.584 -28.5183 534.898 60.5466 -97.354 45.2213 -1277.86 ENERGY: 3091200 6423.5801 12421.3472 4991.5923 274.0035 -113670.0016 1427.8480 1.0243 0.0000 35434.0520 -52696.5542 310.4511 -88130.6061 -52507.9809 311.1755 -12028.6023 219.7680 456094.0501 -4.9040 -8.8620 SMD 3091300 -25.6923 -3.61062 -23.884 0 0 -114.708 PRESSURE: 3091300 -11301 -59.4806 -177.17 -59.4806 -11715.5 170.251 -141.66 167.445 -12792.9 GPRESSURE: 3091300 872.215 -0.141238 -75.2677 32.0312 746.708 327.009 -19.4423 396.246 -758.187 PRESSAVG: 3091300 772.755 -119.817 -54.4203 -119.817 469.66 76.2153 -30.598 76.1528 -1229.45 GPRESSAVG: 3091300 780.742 -128.045 -58.5638 -120.058 467.74 63.4901 -30.5583 90.0506 -1229.58 ENERGY: 3091300 6428.0797 12323.5905 4947.3100 237.4813 -113074.2989 1140.2252 1.9347 0.0000 35185.7764 -52809.9011 308.2759 -87995.6775 -52618.3835 310.1518 -11936.4359 286.9119 456190.3837 4.3216 6.3002 SMD 3091400 -25.2973 -4.06317 -24.1281 0 0 -97.817 PRESSURE: 3091400 -11428.3 49.4433 -294.761 49.4433 -12081.8 7.15095 -259.143 -3.63499 -13291.4 GPRESSURE: 3091400 558.613 55.8758 -163.835 94.7857 346.626 128.795 72.7305 13.426 -1411.51 PRESSAVG: 3091400 695.712 -120.447 -54.7326 -120.447 333.244 66.3511 -19.1564 59.4356 -1149.79 GPRESSAVG: 3091400 697.733 -120.502 -46.4966 -119.588 338.168 81.3135 -20.7648 59.4522 -1149.53 ENERGY: 3091400 6428.6561 12304.4484 4957.6570 242.3090 -113290.8988 1220.1599 1.6984 0.0000 35356.3769 -52779.5932 309.7706 -88135.9701 -52593.0618 310.2385 -12267.1642 -168.7569 456498.0355 -40.2787 -37.8754 SMD 3091500 -25.3571 -3.79073 -24.6453 0 0 -61.9516 PRESSURE: 3091500 -11540 98.3124 38.5917 98.3124 -11990.2 153.349 64.5716 140.392 -12820.1 GPRESSURE: 3091500 917.878 34.299 124.096 119.951 605.391 151.391 7.20875 243.236 -750.705 PRESSAVG: 3091500 743.078 13.5038 -126.773 13.5038 483.651 114.336 -89.9858 104.034 -1225.85 GPRESSAVG: 3091500 736.447 13.4648 -139.762 10.8473 480.755 108.397 -82.8514 88.1684 -1226.28 ENERGY: 3091500 6455.2749 12297.9647 5056.3968 248.0354 -113797.0784 1534.0378 1.1520 0.0000 35405.0965 -52799.1203 310.1974 -88204.2168 -52611.4956 310.8386 -12116.7624 257.5213 456252.9105 0.2939 -3.0244 SMD 3091600 -25.8166 -4.43757 -24.3054 0 0 -85.6385 PRESSURE: 3091600 -11802.1 141.841 -98.7016 141.841 -12137.8 359.868 -87.7667 350.363 -12966.9 GPRESSURE: 3091600 438.93 -4.36175 102.493 17.8036 350.192 170.787 -50.6216 162.363 -1035.37 PRESSAVG: 3091600 609.488 16.6717 -103.416 16.6717 545.375 118.732 -84.9916 109.165 -1170.1 GPRESSAVG: 3091600 613.356 22.1625 -101.396 16.4642 542.576 129.267 -80.8187 108.918 -1173.37 ENERGY: 3091600 6349.5700 12355.2811 5010.2146 239.2137 -113545.9750 1303.9910 0.3817 0.0000 35487.2759 -52800.0469 310.9174 -88287.3229 -52606.9276 311.1098 -12302.2523 -82.0822 456488.5773 -5.0790 -5.8114 SMD 3091700 -25.9048 -4.91027 -23.9108 0 0 -113.125 PRESSURE: 3091700 -11611.8 169.293 -561.709 169.293 -11027.9 91.126 -558.673 92.5646 -12937.8 GPRESSURE: 3091700 593.596 15.0062 -401.214 41.2514 885.363 -14.71 -481.132 57.8867 -944.058 PRESSAVG: 3091700 769.592 -83.7875 -68.2104 -83.7875 454.08 54.6555 -64.9811 53.6991 -1171.87 GPRESSAVG: 3091700 770.644 -76.9141 -62.5905 -83.267 444.231 40.5201 -66.3375 67.7507 -1161.11 ENERGY: 3091700 6421.1343 12333.4023 4953.4509 255.6075 -113599.4809 1308.5781 0.2728 0.0000 35506.3332 -52820.7018 311.0844 -88327.0350 -52636.4287 311.0140 -11859.1929 178.3003 455956.3894 17.2683 17.9217 SMD 3091800 -25.699 -4.99097 -23.695 0 0 -128.189 PRESSURE: 3091800 -11293.1 189.897 57.5934 189.897 -11624.3 165.126 76.5097 161.199 -12839.7 GPRESSURE: 3091800 849.654 177.448 116.781 201.448 516.62 -85.3794 192.886 24.0246 -793.264 PRESSAVG: 3091800 609.137 -33.8907 -81.6076 -33.8907 462.683 85.0415 -69.0481 83.3191 -1018.74 GPRESSAVG: 3091800 610.113 -43.2215 -88.9304 -31.4878 463.304 87.7968 -80.1808 87.6829 -1022.69 ENERGY: 3091800 6450.9963 12181.8231 4996.2123 243.7964 -113625.9987 1440.8021 0.7992 0.0000 35412.9522 -52898.6172 310.2663 -88311.5694 -52716.4660 310.2506 -11919.0162 191.0034 455980.1482 17.6923 16.9073 SMD 3091900 -25.0293 -4.7752 -24.0637 0 0 -102.641 PRESSURE: 3091900 -11347.5 -4.37346 -278.042 -4.37346 -11593.8 109.557 -249.779 107.755 -13261.8 GPRESSURE: 3091900 664.792 -176.191 -198.759 109.128 594.786 20.6339 -180.623 59.7569 -1204.34 PRESSAVG: 3091900 764.779 -87.5308 -65.1962 -87.5308 514.157 108.927 -41.6833 112.12 -1209.65 GPRESSAVG: 3091900 761.22 -77.5002 -51.6585 -88.2008 522.399 107.879 -46.4905 105.997 -1212.62 ENERGY: 3091900 6418.2529 12320.9264 5015.2056 240.1395 -113653.1727 1364.2288 1.6954 0.0000 35368.2762 -52924.4479 309.8748 -88292.7240 -52740.1119 309.9631 -12067.7050 18.4113 455926.4717 23.0948 23.6649 SMD 3092000 -24.7315 -4.91237 -23.7072 0 0 -127.483 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3092000 -11409.2 -310.031 -43.8332 -310.031 -11772.6 184.111 -21.8185 170.926 -13251.2 GPRESSURE: 3092000 393.267 -294.153 -92.8533 -296.718 240.002 122.107 13.454 104.201 -1266.57 PRESSAVG: 3092000 642.056 -173.862 -17.5356 -173.862 410.698 167.531 8.62757 158.004 -1091.84 GPRESSAVG: 3092000 650.913 -178.231 -28.242 -176.192 416.068 167.406 23.8763 161.568 -1099.08 TIMING: 3092000 CPU: 71935.8, 0.0235525/step Wall: 71935.8, 0.0235525/step, 19.0252 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3092000 6430.3698 12362.0828 4980.0981 250.4803 -113447.0803 1228.3800 1.9387 0.0000 35182.3477 -53011.3829 308.2458 -88193.7306 -52826.0615 310.2015 -12144.3373 -211.1010 456040.1708 -13.0291 -10.6998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3092000 WRITING COORDINATES TO DCD FILE AT STEP 3092000 WRITING COORDINATES TO RESTART FILE AT STEP 3092000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3092000 FINISHED WRITING RESTART VELOCITIES SMD 3092100 -25.139 -4.95282 -23.8492 0 0 -117.681 PRESSURE: 3092100 -11739.5 76.8695 -127.593 76.8695 -12041.7 175.663 -95.1727 163.768 -13659.9 GPRESSURE: 3092100 241.685 -47.221 -103.705 75.1518 466.691 200.616 -32.6697 13.6593 -1424.96 PRESSAVG: 3092100 601.492 -159.143 -15.6517 -159.143 581.674 93.6282 9.26492 80.3559 -1040.23 GPRESSAVG: 3092100 599.187 -171.745 -19.0345 -149.853 581.367 93.7804 6.13188 84.7208 -1035.71 ENERGY: 3092100 6501.6475 12399.5366 5042.0356 250.0258 -113328.1195 1135.6496 2.4922 0.0000 35051.6798 -52945.0525 307.1010 -87996.7322 -52761.4975 309.8964 -12480.3466 -238.8604 457402.1657 47.6439 48.2807 SMD 3092200 -25.4511 -4.50113 -24.4047 0 0 -79.1563 PRESSURE: 3092200 -12319 -381.221 -27.0632 -381.221 -12148.4 78.7291 -6.92182 72.9898 -13845.5 GPRESSURE: 3092200 445.085 -351.474 -40.8624 -356.302 382.745 301.918 171.029 268.785 -1399.05 PRESSAVG: 3092200 663.067 -197.323 -106.773 -197.323 436.752 156.798 -81.6068 148.972 -1153.72 GPRESSAVG: 3092200 664.962 -179.942 -107.392 -209.845 433.258 153.078 -84.0785 136.519 -1144.5 ENERGY: 3092200 6439.4797 12301.1731 5089.7667 254.3316 -113476.1401 1197.8493 1.5197 0.0000 35246.1491 -52945.8709 308.8048 -88192.0200 -52755.2986 309.7149 -12770.9981 -190.4054 457149.7199 -17.9681 -15.4270 LDB: ============= START OF LOAD BALANCING ============== 71984.9 LDB: ============== END OF LOAD BALANCING =============== 71984.9 SMD 3092300 -25.0016 -4.23607 -24.014 0 0 -106.371 PRESSURE: 3092300 -12211.8 -2.53443 -110.153 -2.53443 -12393.4 91.3008 -95.7897 87.1315 -13708.5 GPRESSURE: 3092300 231.843 -67.5883 -197.943 53.562 182.911 106.472 -68.7449 213.112 -1431.36 PRESSAVG: 3092300 635.687 -146.12 11.1009 -146.12 489.716 167.283 30.6161 163.057 -1090.04 GPRESSAVG: 3092300 631.361 -149.535 9.8886 -132.237 481.705 175.588 33.4668 161.709 -1097.02 ENERGY: 3092300 6494.0405 12212.2904 5003.1435 242.3576 -113325.0021 1012.5085 1.7558 0.0000 35357.8935 -53001.0124 309.7839 -88358.9059 -52811.8336 309.4835 -12771.2676 -338.8684 457766.5092 11.7884 5.3497 LDB: ============= START OF LOAD BALANCING ============== 71987.2 LDB: TIME 71987.2 LOAD: AVG 1.54186 MAX 1.58804 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25941 LDB: TIME 71987.2 LOAD: AVG 1.54186 MAX 1.58804 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25941 LDB: ============== END OF LOAD BALANCING =============== 71987.2 SMD 3092400 -24.7437 -4.38974 -23.8804 0 0 -115.721 PRESSURE: 3092400 -11955.3 213.391 -133.701 213.391 -11589.9 211.512 -117.408 208.333 -13326 GPRESSURE: 3092400 232.599 -76.5016 -93.4669 62.3742 547.538 90.7172 -49.8124 183.858 -898.906 PRESSAVG: 3092400 670.79 -116.41 20.8465 -116.41 559.797 181.666 33.726 179.217 -1272.87 GPRESSAVG: 3092400 659.903 -131.967 28.9324 -121.183 555.737 175.515 26.0889 179.908 -1271.43 ENERGY: 3092400 6430.8491 12315.9275 5013.0320 238.7683 -113551.9901 1276.4836 1.6696 0.0000 35258.5502 -53016.7098 308.9135 -88275.2599 -52835.2853 309.8015 -12290.4203 -39.5894 457011.5925 -14.0940 -18.5953 SMD 3092500 -24.8579 -4.6095 -23.9284 0 0 -112.459 PRESSURE: 3092500 -12456.9 336.638 -278.888 336.638 -11459.3 -143.297 -256.966 -149.532 -13961.7 GPRESSURE: 3092500 148.397 171.518 33.4943 170.542 424.035 117.453 -130.559 -58.1806 -1792.31 PRESSAVG: 3092500 577.395 53.0845 -145.839 53.0845 625.736 160.354 -129.496 156.29 -1174.69 GPRESSAVG: 3092500 583.699 66.9472 -150.496 50.5173 629.373 166.554 -116.583 163.852 -1176.67 ENERGY: 3092500 6521.7452 12299.9561 4942.2381 276.7909 -113608.2839 1194.2635 2.3351 0.0000 35398.2962 -52972.6588 310.1379 -88370.9550 -52790.9850 310.3724 -12625.9989 -406.6273 457692.3308 9.4789 12.1322 SMD 3092600 -25.3558 -5.1758 -24.0918 0 0 -101.174 PRESSURE: 3092600 -11315.7 -179.717 -280.914 -179.717 -10516.8 88.8745 -255.633 80.8985 -13129.8 GPRESSURE: 3092600 874.126 -68.207 -219.557 -16.8454 1206.95 169.67 -14.9636 129.113 -1100.35 PRESSAVG: 3092600 618.877 -91.918 -53.7514 -91.918 688.456 92.7758 -27.6306 87.7441 -1245.76 GPRESSAVG: 3092600 610.896 -95.771 -49.4269 -91.9745 685.481 99.3914 -39.4836 85.7596 -1244.51 ENERGY: 3092600 6320.2759 12244.6905 5035.6748 269.8591 -113448.8820 1400.3764 1.9943 0.0000 35217.4847 -52958.5262 308.5537 -88176.0109 -52771.8933 309.1959 -11654.1158 326.9060 457252.9044 20.5230 17.2903 SMD 3092700 -24.8165 -4.9418 -24.1088 0 0 -100.064 PRESSURE: 3092700 -11649 -309.804 -199.104 -309.804 -11450.3 216.049 -173.57 210.983 -13102.4 GPRESSURE: 3092700 690.471 -134.636 -103.555 -89.1354 576.284 168.773 -114.901 165.138 -1151.79 PRESSAVG: 3092700 569.314 -45.64 -78.6066 -45.64 581.654 80.6385 -50.4134 73.935 -1208.14 GPRESSAVG: 3092700 571.843 -35.0137 -90.3163 -48.8373 590.565 65.9207 -34.2758 76.6446 -1213.91 ENERGY: 3092700 6467.1168 12281.7057 5030.3591 247.4208 -113607.4739 1274.5759 2.1470 0.0000 35380.2973 -52923.8513 309.9802 -88304.1486 -52737.1188 309.8107 -12067.2190 38.3225 457325.8077 -19.0574 -17.1683 SMD 3092800 -24.4863 -4.13336 -23.8297 0 0 -119.526 PRESSURE: 3092800 -11393.5 -139.649 -32.4217 -139.649 -11486.6 0.948445 -10.8693 -18.0043 -13194.9 GPRESSURE: 3092800 679.277 -8.27041 83.9924 88.8304 475.233 -46.9023 -276.118 -52.8471 -1357.84 PRESSAVG: 3092800 665.57 -43.3924 -115.27 -43.3924 555.135 82.475 -91.6065 71.1737 -1242.89 GPRESSAVG: 3092800 674.473 -50.1077 -111.934 -47.783 557.79 87.082 -102.868 68.8741 -1238.87 ENERGY: 3092800 6429.5882 12252.0765 4979.1994 254.1399 -113277.2446 1263.7797 2.3773 0.0000 35229.8535 -52866.2301 308.6621 -88096.0836 -52682.3736 309.9690 -12025.0038 -67.7771 457486.5941 -7.3955 -2.2010 SMD 3092900 -24.5811 -3.76764 -23.532 0 0 -140.276 PRESSURE: 3092900 -11357.1 -169.053 140.718 -169.053 -11549.1 -129.702 166.074 -153.311 -13453.1 GPRESSURE: 3092900 864.312 -266.768 190.64 34.1665 618.024 -4.47239 32.4758 -3.50301 -1384.41 PRESSAVG: 3092900 643.088 32.8708 -108.35 32.8708 535.333 46.4681 -85.0757 25.6425 -1189.54 GPRESSAVG: 3092900 641.666 29.2387 -114.481 26.8208 532.543 39.1635 -76.6607 23.0986 -1184.48 ENERGY: 3092900 6402.3598 12109.4241 5026.3409 264.9953 -113465.4792 1406.3371 3.2652 0.0000 35254.7456 -52998.0111 308.8802 -88252.7567 -52809.7601 309.5358 -12119.7907 32.6413 456157.3026 -3.7068 -3.4250 SMD 3093000 -24.8558 -4.11612 -23.7226 0 0 -127.103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3093000 -12009.1 4.3567 -179.848 4.3567 -12028.4 -195.544 -150.819 -216.709 -13159.6 GPRESSURE: 3093000 667.202 9.31202 -125.514 -2.6269 405.644 -96.1401 -142.781 -118.161 -1128.89 PRESSAVG: 3093000 751.93 -24.1419 -83.6384 -24.1419 529.398 100.039 -58.0304 79.8951 -1299.47 GPRESSAVG: 3093000 753.929 -37.6489 -73.1467 -7.73087 533.711 107.209 -59.3866 86.1476 -1303.68 TIMING: 3093000 CPU: 71959.3, 0.0234625/step Wall: 71959.3, 0.0234625/step, 18.946 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3093000 6431.0159 12177.7211 5009.6713 247.9760 -113426.2844 1351.9799 2.7691 0.0000 35328.3630 -52876.7880 309.5251 -88205.1510 -52687.8411 309.0185 -12399.0137 -18.6802 455208.1832 -6.0464 -5.3452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3093000 WRITING COORDINATES TO DCD FILE AT STEP 3093000 WRITING COORDINATES TO RESTART FILE AT STEP 3093000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3093000 FINISHED WRITING RESTART VELOCITIES SMD 3093100 -25.5897 -4.56252 -23.7617 0 0 -124.459 PRESSURE: 3093100 -11153.8 -13.9453 -685.357 -13.9453 -11752.9 171.922 -647.58 157.459 -13181.5 GPRESSURE: 3093100 1169.34 -122.276 -423.303 36.2369 743.929 119.306 -463.7 135.739 -1151.46 PRESSAVG: 3093100 731.399 -12.5459 -222.321 -12.5459 520.357 109.561 -185.039 93.3782 -1314.41 GPRESSAVG: 3093100 726.996 -6.12725 -221.425 -22.6232 516.96 104.426 -182.958 83.257 -1317.85 ENERGY: 3093100 6341.4124 12192.0067 5025.5475 230.3403 -113583.5909 1540.5557 2.7923 0.0000 35317.0621 -52933.8738 309.4261 -88250.9359 -52748.4914 309.6076 -12029.4144 253.9338 455639.8265 -20.8860 -24.6301 SMD 3093200 -25.7053 -4.94108 -23.6519 0 0 -132.157 PRESSURE: 3093200 -11200 183.741 -433.611 183.741 -11052.5 310.181 -395.994 284.538 -13520.6 GPRESSURE: 3093200 909.499 5.10361 -225.651 -28.0704 945.657 250.614 -277.482 146.116 -1292.04 PRESSAVG: 3093200 767.424 -96.0855 -152.763 -96.0855 484.132 141.192 -116.323 121.523 -1256 GPRESSAVG: 3093200 763.35 -89.2944 -164.351 -96.0476 484.071 149.144 -123.115 123.126 -1259.98 ENERGY: 3093200 6386.7811 12286.0517 4990.2285 255.8237 -113600.3084 1332.0565 3.9382 0.0000 35322.1692 -53023.2595 309.4709 -88345.4287 -52832.9703 309.2500 -11924.3620 187.7054 455585.5447 -1.4803 -4.1879 SMD 3093300 -25.0935 -4.90311 -23.9546 0 0 -111.194 PRESSURE: 3093300 -12464.1 -211.963 -186.808 -211.963 -12272.4 570.308 -157.784 548.967 -13329.5 GPRESSURE: 3093300 -398.206 -220.152 -38.4124 -157.786 -151.742 210.573 69.4641 346.403 -1353.1 PRESSAVG: 3093300 731.121 -91.6495 -114.679 -91.6495 567.194 171.246 -82.4651 149.889 -1269.79 GPRESSAVG: 3093300 732.697 -87.9402 -113.96 -75.6076 570.878 167.219 -76.7924 154.638 -1268.63 ENERGY: 3093300 6482.0831 12230.0910 4941.0976 241.7645 -113099.5196 899.8609 3.8986 0.0000 35200.3650 -53100.3588 308.4037 -88300.7239 -52916.2508 309.6376 -12688.6711 -634.3503 457364.7045 9.5083 11.6494 SMD 3093400 -24.9116 -4.51076 -23.5308 0 0 -140.71 PRESSURE: 3093400 -10723.2 -32.7352 -81.0398 -32.7352 -11506.5 320.897 -53.2263 302.541 -12525.7 GPRESSURE: 3093400 1267.06 216.461 -230.425 14.6054 888.946 62.8408 -135.658 51.7068 -390.548 PRESSAVG: 3093400 736.015 -91.524 -89.6307 -91.524 373.26 180.862 -65.1543 158.895 -1101.54 GPRESSAVG: 3093400 741.289 -95.8039 -77.5218 -102.182 376.042 186.7 -71.1458 160.304 -1101.91 ENERGY: 3093400 6351.9392 12236.5630 4969.1006 250.8103 -113569.2970 1434.5232 3.8417 0.0000 35209.4423 -53113.0766 308.4832 -88322.5190 -52927.6687 308.9027 -11585.1125 588.4871 456298.0522 2.5790 5.1411 SMD 3093500 -24.808 -4.00303 -23.6924 0 0 -129.551 PRESSURE: 3093500 -11280.1 -407.73 -114.225 -407.73 -11785.1 529.214 -94.6004 515.058 -13338.6 GPRESSURE: 3093500 801.269 -265.506 -60.9499 -225.748 444.381 330.569 -126.439 245.153 -1263.65 PRESSAVG: 3093500 748.459 -105.486 -132.468 -105.486 484.493 107.615 -109.448 90.9337 -1173.63 GPRESSAVG: 3093500 749.587 -107.579 -138.628 -103.314 477.211 102.754 -119.828 93.5713 -1177.39 ENERGY: 3093500 6508.6525 12369.6537 5003.5870 254.1753 -113277.7115 1223.1302 4.0071 0.0000 34868.5260 -53045.9798 305.4963 -87914.5057 -52869.3109 308.5206 -12134.6128 -6.0008 457403.3414 19.7738 16.4685 SMD 3093600 -24.9828 -3.68052 -24.0594 0 0 -104.119 PRESSURE: 3093600 -11622.8 -323.171 35.7048 -323.171 -12163.7 197.044 71.3097 178.466 -13263.4 GPRESSURE: 3093600 915.874 -265.556 118.299 -134.234 228.334 48.9178 173.897 130.821 -1218.62 PRESSAVG: 3093600 758.484 -194.289 -116.337 -194.289 348.545 223.008 -87.7798 208.333 -1130.23 GPRESSAVG: 3093600 765.609 -182.124 -113.127 -184.539 342.47 230.889 -84.6475 197.336 -1126.53 ENERGY: 3093600 6429.0817 12078.2549 5011.3679 252.6108 -113431.6550 1307.7802 4.9214 0.0000 35248.7234 -53098.9148 308.8274 -88347.6382 -52909.0666 307.9865 -12349.9770 -24.8041 457169.9239 -7.7328 -6.1509 SMD 3093700 -24.7884 -4.20483 -23.5919 0 0 -136.67 PRESSURE: 3093700 -11700.7 -3.74624 -388.416 -3.74624 -11588.7 29.5929 -345.659 6.45446 -13124.9 GPRESSURE: 3093700 480.638 -94.2756 -338.698 -228.737 326.389 92.8666 -135.847 24.5309 -1028.95 PRESSAVG: 3093700 761.719 -62.9178 -63.4528 -62.9178 523.492 179.807 -28.1895 158.485 -1194.58 GPRESSAVG: 3093700 750.02 -73.9686 -63.3268 -70.2973 521.956 185.978 -18.6542 169.507 -1195.43 ENERGY: 3093700 6497.7410 12159.8749 4952.9984 251.7197 -113093.2882 1164.5177 5.4041 0.0000 34962.5680 -53098.4644 306.3203 -88061.0323 -52919.3380 308.4543 -12138.1171 -73.9762 457680.5622 30.2119 25.5147 SMD 3093800 -24.4263 -5.13866 -23.3192 0 0 -155.691 PRESSURE: 3093800 -11822.8 -114.54 -349.166 -114.54 -11768.3 561.026 -323.862 540.504 -13589.6 GPRESSURE: 3093800 641.844 -246.048 -182.563 -302.597 380.623 290.724 -39.5717 207.069 -1590.46 PRESSAVG: 3093800 761.632 -171.415 -32.1648 -171.415 383.578 232.096 3.92283 210.292 -1198.78 GPRESSAVG: 3093800 766.556 -164.153 -38.157 -178.175 377.765 225.23 4.74184 210.7 -1194.02 ENERGY: 3093800 6383.5334 12172.7178 5006.7512 220.9522 -113426.2259 1420.4623 4.7506 0.0000 35261.8921 -52955.1663 308.9428 -88217.0585 -52771.5775 308.9555 -12393.5524 -189.3300 456832.1898 -17.8566 -16.5673 SMD 3093900 -24.2231 -5.46743 -23.74 0 0 -126.524 PRESSURE: 3093900 -10782.6 -334.452 -40.7084 -334.452 -11229.8 236.429 -10.2518 208.261 -13289.8 GPRESSURE: 3093900 1145.67 -251.951 29.7203 -335.163 844.041 83.2212 66.6099 111.217 -1258.93 PRESSAVG: 3093900 800.878 -113.036 -162.581 -113.036 433.17 153.61 -135.38 129.062 -1232.3 GPRESSAVG: 3093900 801.874 -112.703 -152.22 -103.879 435.417 150.843 -139.906 128.128 -1228.89 ENERGY: 3093900 6289.7293 12233.4793 4964.8607 244.5018 -113285.2781 1261.6401 5.2611 0.0000 35284.4479 -53001.3578 309.1404 -88285.8057 -52810.0302 309.2070 -11767.4082 243.5912 456520.0107 0.5810 2.8006 SMD 3094000 -24.077 -5.3038 -23.686 0 0 -130.342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3094000 -11191.5 -258.536 119.091 -258.536 -11883 575.321 151.446 558.61 -13220.4 GPRESSURE: 3094000 882.371 -43.4911 162.319 -121.77 343.058 370.674 251.377 280.136 -1405.17 PRESSAVG: 3094000 787.685 -194.964 -90.7009 -194.964 469.241 250.316 -60.5072 232.539 -1219.85 GPRESSAVG: 3094000 779.114 -189.602 -92.4508 -193.929 479.85 247.279 -70.7842 223.243 -1226.41 TIMING: 3094000 CPU: 71982.7, 0.023389/step Wall: 71982.7, 0.023389/step, 18.8801 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3094000 6354.7969 12179.8694 5004.0569 243.2202 -113410.8590 1377.0296 3.9682 0.0000 35194.4177 -53053.5000 308.3516 -88247.9178 -52869.2862 308.7331 -12098.3055 -59.9144 457547.9898 12.3580 10.8531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3094000 WRITING COORDINATES TO DCD FILE AT STEP 3094000 WRITING COORDINATES TO RESTART FILE AT STEP 3094000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3094000 FINISHED WRITING RESTART VELOCITIES SMD 3094100 -23.9255 -5.51737 -23.6328 0 0 -134.106 PRESSURE: 3094100 -11230 -343.115 -179.422 -343.115 -11080.1 403.47 -157.16 399.512 -12587.5 GPRESSURE: 3094100 1246.63 -99.1444 -136.122 -129.211 1084.83 329.095 -110.005 152.321 -408.381 PRESSAVG: 3094100 684.187 -140.211 -29.7751 -140.211 431.76 274.519 -1.52593 262.647 -1154.46 GPRESSAVG: 3094100 689.236 -140.992 -36.475 -151.814 425.548 277.803 6.02421 263.836 -1151.33 ENERGY: 3094100 6425.0820 12182.0982 4987.4300 238.0651 -113447.8095 1487.5303 3.7547 0.0000 35111.0416 -53012.8076 307.6211 -88123.8492 -52829.0960 308.9227 -11632.5268 641.0267 455159.8154 -12.8379 -12.1805 SMD 3094200 -23.7836 -5.24344 -23.512 0 0 -142.571 PRESSURE: 3094200 -11934.3 -71.4187 -158.781 -71.4187 -12167 409.804 -135.447 399.445 -14031.1 GPRESSURE: 3094200 304.442 45.2658 -250.096 -102.69 -185.378 237.491 -129.719 177.825 -2006.74 PRESSAVG: 3094200 830.099 -114.449 -108.887 -114.449 378.588 259.111 -85.9726 251.203 -1234.39 GPRESSAVG: 3094200 839.13 -119.791 -103.582 -117.296 375.159 250.625 -76.699 243.845 -1230.39 ENERGY: 3094200 6497.4908 12193.3136 4973.1383 234.9315 -112888.1487 933.5958 2.9112 0.0000 35167.4228 -52885.3446 308.1151 -88052.7673 -52693.1048 308.9848 -12710.7724 -629.2250 457945.7793 -8.5678 -5.3684 SMD 3094300 -24.2588 -5.16132 -23.6602 0 0 -132.347 PRESSURE: 3094300 -11277 -80.7334 -358.486 -80.7334 -11887 451.811 -337.255 430.92 -12886.6 GPRESSURE: 3094300 979.903 8.53618 -194.455 85.3649 268.01 207.794 -79.1752 117.798 -746.011 PRESSAVG: 3094300 804.967 -94.8111 -68.9003 -94.8111 404.501 223.148 -47.7536 205.06 -1148.17 GPRESSAVG: 3094300 801.491 -104.484 -74.3393 -83.5619 413.432 228.076 -57.4802 214.237 -1152.86 ENERGY: 3094300 6454.4626 12189.4366 5010.6933 245.4131 -113299.2764 1200.5706 3.2742 0.0000 35235.9718 -52959.4541 308.7157 -88195.4260 -52777.6712 309.1218 -12016.8401 167.3008 455897.4998 20.4315 20.6887 SMD 3094400 -24.8774 -4.61053 -24.0339 0 0 -106.446 PRESSURE: 3094400 -11279.2 -313.884 -66.6834 -313.884 -11776.5 559.796 -47.1839 540.972 -13692.5 GPRESSURE: 3094400 835.451 21.2101 41.6771 -89.934 263.495 235.02 -65.8053 137.738 -1430 PRESSAVG: 3094400 864.379 -88.2994 -20.8417 -88.2994 364.752 275.148 -3.28463 254.796 -1223.45 GPRESSAVG: 3094400 856.273 -68.9313 -17.618 -85.3716 362.75 267.329 -3.97552 254.268 -1213.33 ENERGY: 3094400 6433.6937 12180.5209 4994.6642 273.5516 -113140.4675 1182.9631 3.9970 0.0000 35090.0000 -52981.0769 307.4368 -88071.0770 -52796.9695 308.4940 -12249.4279 -110.3530 456505.7930 1.8935 1.8988 SMD 3094500 -24.1532 -5.00986 -23.4133 0 0 -149.639 PRESSURE: 3094500 -10665.5 -549.768 -412.103 -549.768 -11986.6 365.038 -380.243 352.18 -13296.5 GPRESSURE: 3094500 1284.01 -219.913 -294.419 -304.301 279.371 -10.4924 -202.525 21.279 -1069.76 PRESSAVG: 3094500 921.976 -249.139 -32.6913 -249.139 367.696 75.3253 -8.51131 61.8188 -1317.73 GPRESSAVG: 3094500 925.916 -258.966 -39.5969 -249.601 368.012 91.8884 -2.87152 57.8324 -1328.74 ENERGY: 3094500 6338.0191 12194.3801 5004.6367 258.1239 -113381.5360 1225.6347 4.9747 0.0000 35362.6835 -52993.0834 309.8258 -88355.7669 -52803.8355 308.9552 -11982.8738 164.5408 456684.1618 -9.3530 -11.6049 SMD 3094600 -23.5449 -5.23291 -23.2179 0 0 -163.282 PRESSURE: 3094600 -11581.7 -518.055 -245.922 -518.055 -11699.3 365.57 -221.246 350.596 -13626.4 GPRESSURE: 3094600 565.027 -160.474 -320.239 -376.162 533.884 1.64704 -213.366 -20.6421 -1239.98 PRESSAVG: 3094600 816.465 -209.793 34.571 -209.793 396.152 195.202 63.036 182.732 -1265.24 GPRESSAVG: 3094600 818.947 -207.487 37.625 -212.22 397.103 189.421 58.21 185.293 -1263.3 ENERGY: 3094600 6427.6684 12260.9107 4980.8798 241.3292 -113260.4057 1159.3554 3.2984 0.0000 35172.0328 -53014.9310 308.1555 -88186.9638 -52824.1712 309.4985 -12302.4538 -47.0221 457410.3313 -17.5427 -15.7497 SMD 3094700 -23.6439 -5.32828 -23.319 0 0 -156.328 PRESSURE: 3094700 -11613.5 -486.994 53.1212 -486.994 -11962.9 8.40793 75.4603 -4.08388 -14033.5 GPRESSURE: 3094700 408.294 -186.266 5.24857 -440.184 213.373 -137.466 205.052 -111.49 -1768.68 PRESSAVG: 3094700 876.429 -209.753 1.7375 -209.753 459.656 203.477 22.8251 191.803 -1340.29 GPRESSAVG: 3094700 871.201 -218.247 8.96465 -204.085 463.288 203.125 25.154 182.845 -1334.77 ENERGY: 3094700 6495.8873 12151.1955 5000.7506 250.6623 -113376.3207 1234.3051 1.6631 0.0000 35123.2445 -53118.6122 307.7280 -88241.8567 -52938.1385 308.1937 -12536.6050 -382.3382 456786.7512 -1.4032 -0.0926 SMD 3094800 -23.8814 -5.55614 -23.1478 0 0 -168.292 PRESSURE: 3094800 -10816 -248.064 180.168 -248.064 -11357.5 227.566 202.433 221.336 -12955.7 GPRESSURE: 3094800 1074.42 -46.7343 92.8677 -168.848 967.347 48.9143 205.469 43.7442 -854.096 PRESSAVG: 3094800 714.586 -178.618 -51.9179 -178.618 414.398 150.803 -27.7921 142.554 -1176.04 GPRESSAVG: 3094800 720.099 -176.419 -61.1849 -188.135 411.036 147.93 -24.1932 162.323 -1188.46 ENERGY: 3094800 6413.6453 12250.6935 5003.3228 236.4249 -113594.0581 1338.5426 1.3294 0.0000 35171.4556 -53178.6441 308.1504 -88350.0997 -52996.8924 308.6163 -11709.7097 395.8890 455270.6241 -15.6852 -19.1095 SMD 3094900 -24.0894 -5.05753 -23.5102 0 0 -143.185 PRESSURE: 3094900 -11292.9 -326.76 -332.857 -326.76 -11869.9 185.108 -302.226 168.454 -13603.3 GPRESSURE: 3094900 738.929 -308.51 -209.692 -117.927 303.599 71.7986 37.9812 -84.9192 -1391.82 PRESSAVG: 3094900 725.282 -228.041 56.0279 -228.041 481.069 208.757 79.7053 195.809 -1277.4 GPRESSAVG: 3094900 721.387 -224.287 58.9394 -230.565 480.558 216.591 71.929 182.859 -1268.71 ENERGY: 3094900 6414.7696 12160.8229 5042.2068 245.0517 -113284.7254 1107.9489 1.5177 0.0000 35254.8775 -53057.5303 308.8813 -88312.4078 -52865.8975 309.0680 -12255.3668 -116.4310 456248.0511 -23.6829 -22.2534 SMD 3095000 -24.2295 -5.00758 -23.5146 0 0 -142.943 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3095000 -11055.8 -246.053 -170.24 -246.053 -12013.5 186.246 -147.708 168.262 -13617.9 GPRESSURE: 3095000 678.783 -175.235 19.5681 -389.504 141.71 249.914 -111.921 156.859 -1579.75 PRESSAVG: 3095000 762.773 -105.798 -127.249 -105.798 402.36 86.871 -99.4232 68.7787 -1132.78 GPRESSAVG: 3095000 768.189 -99.1887 -133.417 -109.695 400.074 88.9534 -98.2413 68.2862 -1131.66 TIMING: 3095000 CPU: 72006, 0.0232758/step Wall: 72006, 0.0232758/step, 18.7823 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3095000 6493.3437 12133.5203 5014.1564 256.8651 -113037.3652 1110.3670 1.3158 0.0000 34939.4856 -53088.3114 306.1180 -88027.7970 -52907.0974 308.3816 -12229.0530 -253.0873 457012.8665 10.7853 12.2026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3095000 WRITING COORDINATES TO DCD FILE AT STEP 3095000 WRITING COORDINATES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART VELOCITIES SMD 3095100 -24.9215 -5.00667 -23.6007 0 0 -137.033 PRESSURE: 3095100 -11301.8 -256.462 -200.048 -256.462 -12405.9 218.95 -176.066 196.493 -12805.2 GPRESSURE: 3095100 857.724 -50.0318 -128.412 -121.075 -67.4931 219.882 -10.9884 198.753 -989.207 PRESSAVG: 3095100 889.435 -100.018 -72.2166 -100.018 343.005 59.7401 -50.0361 40.7062 -1191.64 GPRESSAVG: 3095100 892.34 -97.8509 -63.3985 -92.8516 345.432 53.3725 -49.19 49.8066 -1196.44 ENERGY: 3095100 6385.8021 12071.8803 5020.4315 247.2394 -113331.7984 1124.9395 1.9841 0.0000 35393.6824 -53085.8390 310.0974 -88479.5215 -52898.5059 308.2645 -12170.9865 -66.3253 457185.4399 13.6013 13.7779 SMD 3095200 -24.5875 -4.95802 -23.8492 0 0 -119.837 PRESSURE: 3095200 -11329.6 -330.472 255.985 -330.472 -11530.3 -51.3796 278.424 -75.6355 -12590.7 GPRESSURE: 3095200 701.517 -111.407 128.378 -233.022 634.165 -68.7874 31.251 -208.33 -612.855 PRESSAVG: 3095200 812.386 -113.679 -107.074 -113.679 313.385 107.789 -81.6796 86.6728 -1059.79 GPRESSAVG: 3095200 811.036 -114.375 -110.69 -109.12 317.151 107.69 -74.5714 80.1171 -1062.49 ENERGY: 3095200 6417.4458 12149.4312 5026.3776 234.5174 -113522.6213 1406.5199 2.9021 0.0000 35164.1382 -53121.2892 308.0863 -88285.4274 -52938.5668 308.0931 -11816.8612 240.9424 457177.1573 21.9946 21.8987 SMD 3095300 -24.4636 -5.11327 -23.5449 0 0 -141.047 PRESSURE: 3095300 -11920 -510.633 -89.5217 -510.633 -11567.9 269.37 -63.7084 240.103 -12791.1 GPRESSURE: 3095300 482.325 -189.23 -174.175 -330.612 612.566 136.389 -38.9231 298.624 -787.757 PRESSAVG: 3095300 645.57 -91.0829 -13.3168 -91.0829 402.764 51.2883 14.0917 24.3205 -1012.19 GPRESSAVG: 3095300 646.66 -100.3 -14.0695 -93.8185 398.179 49.6022 15.8276 20.2335 -1004.63 ENERGY: 3095300 6392.4189 12182.3234 5015.4532 254.0684 -113515.1779 1391.3155 3.8642 0.0000 35177.9939 -53097.7403 308.2077 -88275.7342 -52913.8307 309.0253 -12092.9739 102.3782 456951.1573 12.0467 13.4037 SMD 3095400 -24.5102 -5.05537 -23.8589 0 0 -119.304 PRESSURE: 3095400 -11910.4 -530.844 -2.68559 -530.844 -12415.8 -17.4413 19.5175 -48.9965 -13506.4 GPRESSURE: 3095400 446.001 -261.759 -25.9516 -158.93 305.153 276.15 172.419 59.4568 -1419.46 PRESSAVG: 3095400 672.671 -91.475 97.3304 -91.475 407.015 28.4374 123.761 -1.84993 -1102.07 GPRESSAVG: 3095400 674.672 -88.2502 94.5814 -85.5012 410.185 32.0769 113.768 1.18911 -1103.95 ENERGY: 3095400 6456.9484 12343.1591 5066.5314 239.7746 -113370.0116 1104.9192 3.6526 0.0000 34988.1198 -53166.9066 306.5441 -88155.0263 -52979.6305 308.8144 -12610.8709 -222.7681 456912.5232 -7.4618 -6.3659 SMD 3095500 -24.6272 -5.21305 -23.8138 0 0 -122.508 PRESSURE: 3095500 -11158.9 -234.755 221.115 -234.755 -11539.7 -109.024 219.732 -135.339 -12757.2 GPRESSURE: 3095500 1302.24 -145.298 -60.1556 -295.364 1009.92 -124.676 112.045 -53.9311 -524.334 PRESSAVG: 3095500 611.971 -136.332 -22.3906 -136.332 412.081 25.359 -9.27874 -2.23653 -1000.73 GPRESSAVG: 3095500 603.388 -142.268 -18.2157 -145.248 415.222 21.2692 -0.557267 5.0417 -1000.34 ENERGY: 3095500 6397.9422 12169.8905 5045.2255 262.4428 -113763.3210 1467.9781 2.6664 0.0000 35254.1855 -53162.9900 308.8752 -88417.1755 -52980.8079 308.9406 -11818.5872 595.9437 455483.8440 7.7754 6.0911 SMD 3095600 -24.3268 -4.77504 -23.7354 0 0 -128.025 PRESSURE: 3095600 -12032.1 -312.087 336.81 -312.087 -11494.4 -173.36 338.415 -189.866 -13489.6 GPRESSURE: 3095600 413.855 -159.142 53.8864 -237.647 751.537 -118.806 199.892 28.9171 -1297.8 PRESSAVG: 3095600 544.625 -120.183 4.24525 -120.183 392.431 86.7033 5.564 64.0538 -918.679 GPRESSAVG: 3095600 544.124 -110.6 -6.34407 -118.007 388.739 87.7313 9.53177 60.6998 -918.866 ENERGY: 3095600 6440.9140 12267.8530 5033.0819 255.1291 -113582.6293 1307.7987 0.8892 0.0000 35151.1012 -53125.8622 307.9721 -88276.9634 -52937.8213 308.7669 -12338.7003 -44.1349 456382.1383 6.1256 4.6658 SMD 3095700 -23.6593 -4.61555 -23.7314 0 0 -128.368 PRESSURE: 3095700 -12187.7 -435.274 81.9423 -435.274 -11297.9 -285.897 91.521 -301.29 -12907.4 GPRESSURE: 3095700 459.011 -239.858 -51.7315 -205.235 1001.41 -0.426859 1.44945 -157.231 -944.735 PRESSAVG: 3095700 587.019 -141.788 -60.9662 -141.788 411.045 112.874 -55.0905 99.8255 -990.744 GPRESSAVG: 3095700 583.662 -143.019 -47.5691 -135.055 411.495 117.684 -74.755 98.7699 -987.573 ENERGY: 3095700 6434.2999 12288.6920 5056.7190 263.8656 -113454.5800 1306.7201 1.6609 0.0000 35106.6330 -52995.9894 307.5825 -88102.6224 -52807.3757 308.9549 -12130.9916 171.8947 457780.8788 2.4400 2.5280 SMD 3095800 -23.6959 -4.89653 -23.6215 0 0 -136.072 PRESSURE: 3095800 -11862.2 -392.665 -46.6586 -392.665 -12314.9 -32.7405 -24.3037 -53.0587 -13935.8 GPRESSURE: 3095800 258.51 -184.947 93.1993 -117.994 -140.46 87.3938 40.8012 85.2728 -1966.63 PRESSAVG: 3095800 612.377 -109.816 144.848 -109.816 460.872 23.815 161.819 4.1966 -1082.75 GPRESSAVG: 3095800 618.768 -113.685 141.21 -107.006 454.018 14.5544 174.159 7.15207 -1091.01 ENERGY: 3095800 6342.5149 12337.4781 5080.5980 250.5177 -113370.2584 1206.3146 2.3059 0.0000 35218.8537 -52931.6754 308.5657 -88150.5291 -52743.4068 309.8692 -12704.3054 -616.1920 457253.4477 -3.1660 -6.0733 SMD 3095900 -24.2438 -4.9696 -23.7481 0 0 -127.346 PRESSURE: 3095900 -10985.1 -436.415 67.3521 -436.415 -10881.6 189.938 83.6468 178.815 -13235.3 GPRESSURE: 3095900 1141.89 -254.151 162.203 -53.2491 811.317 23.832 203.527 -153.486 -1176.06 PRESSAVG: 3095900 657.856 -195.87 111.597 -195.87 479.461 47.1219 134.76 30.537 -1158.43 GPRESSAVG: 3095900 649.786 -184.417 112.452 -205.203 482.179 49.5942 141.476 35.3358 -1151.65 ENERGY: 3095900 6391.7512 12288.8110 5070.2373 240.8802 -113452.1742 1306.7470 1.9943 0.0000 35232.0682 -52919.6849 308.6815 -88151.7531 -52745.6135 309.5615 -11700.6334 259.0479 455882.6667 -7.0371 -6.5626 SMD 3096000 -24.5735 -5.06241 -23.7328 0 0 -128.483 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3096000 -11459.2 -600.248 -103.447 -600.248 -11306.4 -69.4754 -98.6975 -76.358 -13023 GPRESSURE: 3096000 746.342 -262.688 -48.3682 -277.066 665.573 -13.9481 -0.637236 -204.57 -1028.13 PRESSAVG: 3096000 597.383 -164.203 -13.9333 -164.203 537.021 86.496 -5.05562 79.0669 -1111.13 GPRESSAVG: 3096000 603.952 -174.56 -17.3693 -162.367 541.136 91.8797 -20.3695 70.572 -1114.25 TIMING: 3096000 CPU: 72029.2, 0.0232281/step Wall: 72029.2, 0.0232281/step, 18.7373 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3096000 6369.6700 12202.2520 5027.5266 237.3545 -112979.3756 1059.9467 2.6023 0.0000 35315.3809 -52764.6426 309.4114 -88080.0235 -52584.0508 309.3534 -11929.5068 127.9279 457564.8393 7.7572 10.2779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3096000 WRITING COORDINATES TO DCD FILE AT STEP 3096000 WRITING COORDINATES TO RESTART FILE AT STEP 3096000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3096000 FINISHED WRITING RESTART VELOCITIES SMD 3096100 -24.7657 -4.6546 -24.0294 0 0 -107.943 PRESSURE: 3096100 -11543 -204.608 158.044 -204.608 -12064.3 308.548 156.165 301.417 -13266.2 GPRESSURE: 3096100 626.629 -125.788 -19.9791 -77.8185 218.735 242.135 58.2724 98.1225 -927.832 PRESSAVG: 3096100 638.105 -189.128 -6.94675 -189.128 417.157 167.843 -7.33507 163.279 -1125.34 GPRESSAVG: 3096100 638.941 -178.744 0.0230018 -193.806 410.515 170.607 -11.6509 160.221 -1116.16 ENERGY: 3096100 6373.4836 12397.8225 5114.7946 271.1433 -113456.1164 1297.1935 1.4657 0.0000 35207.4875 -52792.7255 308.4661 -88000.2131 -52609.5540 310.1832 -12291.1207 -27.4893 456160.3376 -23.3593 -22.2364 SMD 3096200 -24.5048 -4.10546 -23.6618 0 0 -133.553 PRESSURE: 3096200 -11857.8 6.73354 223.526 6.73354 -12013.4 118.402 222.035 94.749 -13165.4 GPRESSURE: 3096200 319.719 -9.44725 35.0511 -96.5793 325.725 137.362 58.4117 132.934 -1218.96 PRESSAVG: 3096200 711.596 -109.643 -29.9616 -109.643 434.254 145.257 -33.455 130.007 -1118.86 GPRESSAVG: 3096200 709.306 -124.177 -39.4688 -110.592 440.119 147.415 -25.483 137.46 -1133.53 ENERGY: 3096200 6487.2894 12300.9860 5087.9461 263.6880 -113186.5577 972.6811 2.8095 0.0000 35287.9273 -52783.2302 309.1709 -88071.1575 -52594.0487 310.1038 -12345.5481 -191.1721 457191.2809 8.9981 5.2973 LDB: ============= START OF LOAD BALANCING ============== 72078.3 LDB: ============== END OF LOAD BALANCING =============== 72078.3 SMD 3096300 -24.1263 -3.79917 -23.6132 0 0 -137.002 PRESSURE: 3096300 -11632 -5.68478 -72.735 -5.68478 -11496.5 -43.7568 -64.9442 -66.1441 -13857.1 GPRESSURE: 3096300 582.844 -58.9745 -101.63 81.5222 390.707 -61.5517 -304.416 -25.4968 -1639.63 PRESSAVG: 3096300 753.689 -141.967 -14.777 -141.967 575.928 110.256 -14.6077 87.0549 -1321.58 GPRESSAVG: 3096300 750.515 -130.567 -7.46084 -143.185 566.765 104.261 -10.4739 80.4828 -1311.94 ENERGY: 3096300 6321.7748 12363.0838 5069.3486 246.2909 -113200.1356 971.2331 2.8877 0.0000 35509.9418 -52715.5751 311.1160 -88225.5168 -52526.4123 310.6118 -12328.5117 -222.0256 457406.2039 2.6778 1.7799 LDB: ============= START OF LOAD BALANCING ============== 72080.6 LDB: TIME 72080.6 LOAD: AVG 1.54996 MAX 1.59839 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26816 LDB: TIME 72080.6 LOAD: AVG 1.54996 MAX 1.59839 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26816 LDB: ============== END OF LOAD BALANCING =============== 72080.6 SMD 3096400 -24.1061 -4.18242 -23.7229 0 0 -129.447 PRESSURE: 3096400 -11283.5 -306.367 96.7516 -306.367 -11090 83.2263 111.792 55.2422 -12983.7 GPRESSURE: 3096400 1263.46 -174.986 -0.0755138 -224.937 1199.9 113.802 58.2117 68.3527 -737.141 PRESSAVG: 3096400 605.965 -131.891 20.1765 -131.891 567.498 78.3401 34.4682 56.695 -1281.82 GPRESSAVG: 3096400 613.025 -137.593 19.0225 -127.065 568.739 76.4591 31.1474 66.5921 -1280.67 ENERGY: 3096400 6396.2923 12290.5861 5037.0101 255.9643 -113738.4865 1560.2065 4.0309 0.0000 35523.6241 -52670.7721 311.2359 -88194.3962 -52485.1204 311.6905 -11785.7223 575.4063 454821.4199 -36.1203 -32.9679 SMD 3096500 -24.5829 -4.80183 -23.858 0 0 -120.129 PRESSURE: 3096500 -11734.1 11.3481 -3.72189 11.3481 -11334.5 57.5982 0.107401 36.1176 -13290.3 GPRESSURE: 3096500 653.228 110.191 -19.8693 -50.7191 678.004 -17.3038 82.9242 -35.6978 -1071.1 PRESSAVG: 3096500 749.345 -70.6392 104.854 -70.6392 509.534 4.23416 117.899 -21.5351 -1257.93 GPRESSAVG: 3096500 744.826 -69.2423 96.8023 -72.2752 513.575 -4.68796 127.043 -24.1277 -1258.57 ENERGY: 3096500 6336.6852 12319.1537 5005.0755 251.8039 -113285.4517 1203.9344 2.8938 0.0000 35323.9751 -52841.9301 309.4867 -88165.9052 -52656.8388 310.1748 -12119.6205 86.7106 456853.1015 0.3155 -0.0567 SMD 3096600 -25.0583 -4.88372 -24.4898 0 0 -76.3009 PRESSURE: 3096600 -11737.6 -261.997 -148.789 -261.997 -11815.9 165.584 -137.805 139.214 -13210.1 GPRESSURE: 3096600 538.649 -248.622 -124.951 -142.534 271.902 159.168 -54.739 22.2004 -1014.68 PRESSAVG: 3096600 670.375 -177.551 6.72351 -177.551 520.797 -11.9718 14.2824 -36.7323 -1207.94 GPRESSAVG: 3096600 677.206 -181.983 17.3765 -175.11 520.022 1.45915 1.69036 -36.3466 -1210.29 ENERGY: 3096600 6430.1450 12310.7645 4996.0762 250.3650 -113077.7633 1022.2214 3.9186 0.0000 35335.9860 -52728.2866 309.5919 -88064.2726 -52547.4881 310.1324 -12254.5354 -68.0424 457364.8762 -5.5905 -4.3522 SMD 3096700 -25.2513 -4.57134 -24.2983 0 0 -89.677 PRESSURE: 3096700 -11433.5 -215.592 -265.682 -215.592 -12110.7 265.218 -236.328 244.838 -13184 GPRESSURE: 3096700 792.045 10.3491 -49.3351 92.8218 140.509 334.395 -23.6603 41.3551 -1176.84 PRESSAVG: 3096700 777.663 -85.5422 -93.6636 -85.5422 466.039 46.3899 -75.2227 24.9463 -1144.05 GPRESSAVG: 3096700 773.21 -81.333 -100.527 -87.4112 467.368 42.3205 -56.25 16.3282 -1154.72 ENERGY: 3096700 6433.5463 12239.2173 5077.2831 253.7701 -113244.3673 1107.5105 3.6591 0.0000 35240.4603 -52888.9208 308.7550 -88129.3810 -52702.3560 309.5410 -12242.7377 -81.4294 457553.8718 33.2191 28.6199 SMD 3096800 -24.5239 -4.31241 -24.0648 0 0 -105.971 PRESSURE: 3096800 -11531.9 -465.066 66.8339 -465.066 -11824.5 -99.5882 80.648 -119.197 -13118.9 GPRESSURE: 3096800 975.285 -181.041 187.656 -315.231 389.976 -69.1713 91.4755 -149.919 -1157.11 PRESSAVG: 3096800 724.017 -165.353 17.6463 -165.353 467.684 21.2227 38.0183 -0.879369 -1147.47 GPRESSAVG: 3096800 729.174 -163.795 21.7611 -172.327 468.601 24.2019 25.5433 -3.65978 -1146.24 ENERGY: 3096800 6375.8157 12314.4704 5040.6618 240.3028 -113368.0074 1228.3532 2.2688 0.0000 35272.4083 -52893.7263 309.0349 -88166.1346 -52716.1027 309.5547 -12158.4088 69.3821 455816.1851 14.7439 17.1790 SMD 3096900 -24.6144 -4.39551 -23.7574 0 0 -127.393 PRESSURE: 3096900 -11760.5 -371.953 81.7068 -371.953 -12057 211.309 102.984 193.762 -13353.5 GPRESSURE: 3096900 699.167 -237.203 -9.6466 -203.53 366.572 262.865 57.7249 201.413 -1059.95 PRESSAVG: 3096900 776.223 -113.443 -64.1087 -113.443 461.897 125.641 -46.9021 107.694 -1255.59 GPRESSAVG: 3096900 771.256 -112.436 -63.7657 -108.166 458.771 123.854 -41.3751 113.109 -1243.27 ENERGY: 3096900 6442.0052 12312.3493 5000.9974 229.2286 -113206.8625 1218.2855 2.7597 0.0000 35097.5786 -52903.6581 307.5032 -88001.2368 -52719.7797 309.6745 -12390.3171 1.9299 456084.3703 -5.8226 -4.4134 SMD 3097000 -24.9422 -4.61365 -24.0777 0 0 -105.211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3097000 -11838 144.333 392.185 144.333 -12481.3 -78.5831 411.062 -87.971 -14371.5 GPRESSURE: 3097000 350.102 -90.9575 109.38 -139.331 -333.984 -276.657 224.943 -268.229 -2071.13 PRESSAVG: 3097000 748.221 26.4328 82.2643 26.4328 490.712 19.9354 98.4353 4.09438 -1174.61 GPRESSAVG: 3097000 750.703 25.706 76.6404 22.3556 480.256 26.6437 89.7368 9.87954 -1183.85 TIMING: 3097000 CPU: 72052.6, 0.0234258/step Wall: 72052.6, 0.0234258/step, 18.8903 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3097000 6359.9793 12366.9622 4972.0013 273.7798 -112906.0585 847.5133 2.6900 0.0000 35162.6452 -52920.4874 308.0732 -88083.1326 -52741.8201 309.2839 -12896.9569 -685.0042 456436.2009 21.4424 15.7029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3097000 WRITING COORDINATES TO DCD FILE AT STEP 3097000 WRITING COORDINATES TO RESTART FILE AT STEP 3097000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3097000 FINISHED WRITING RESTART VELOCITIES SMD 3097100 -24.8613 -4.64708 -24.0939 0 0 -104.159 PRESSURE: 3097100 -11254.8 15.1027 -171.826 15.1027 -11276.5 193.773 -164.649 185.338 -12853.1 GPRESSURE: 3097100 924.03 -128.738 -238.912 57.6961 1037.9 65.6889 -186.806 -181.001 -1057.21 PRESSAVG: 3097100 786.858 -67.0994 70.9552 -67.0994 440.878 82.4009 83.2083 70.8198 -1247.81 GPRESSAVG: 3097100 781.845 -79.6841 76.5328 -49.8934 452.29 82.4601 84.7177 69.6702 -1244.88 ENERGY: 3097100 6410.4779 12399.5542 5022.8480 244.3160 -113446.4335 1206.9286 1.3429 0.0000 35267.1102 -52893.8558 308.9885 -88160.9660 -52710.4390 310.0248 -11794.7918 301.5729 455527.2533 -6.6912 -3.5805 SMD 3097200 -24.4325 -4.88299 -23.529 0 0 -143.475 PRESSURE: 3097200 -11751.3 -280.12 354.759 -280.12 -11679.6 61.4228 376.716 48.3586 -12998.8 GPRESSURE: 3097200 375.48 -61.2725 230.646 -217.378 413.06 -82.8178 401.14 -41.1909 -1264.99 PRESSAVG: 3097200 752.468 -123.09 66.5863 -123.09 398.698 34.3377 81.4027 20.7126 -1175.2 GPRESSAVG: 3097200 748.903 -110.007 53.4567 -133.169 397.863 24.9774 92.3972 24.4265 -1177.02 ENERGY: 3097200 6384.8171 12271.4776 5057.0242 247.6655 -113204.7613 1118.2583 2.1834 0.0000 35317.9201 -52805.4151 309.4337 -88123.3352 -52615.1861 309.9026 -12143.2369 -158.8164 455672.3996 -8.0112 -10.0853 SMD 3097300 -24.3276 -4.59523 -23.7093 0 0 -131.016 PRESSURE: 3097300 -11320.6 -118.499 59.2908 -118.499 -11969.8 -239.753 101.716 -243.992 -12935.7 GPRESSURE: 3097300 885.313 -203.538 77.3117 31.3242 250.744 -124.75 85.1625 -177.201 -895.178 PRESSAVG: 3097300 723.578 40.0551 96.9954 40.0551 401.75 -37.9085 129.896 -42.6562 -1079.29 GPRESSAVG: 3097300 732.11 41.6845 108.742 43.52 396.219 -33.1596 128.225 -45.5857 -1079.31 ENERGY: 3097300 6345.3612 12187.7553 4998.3838 245.6144 -113015.8404 1013.5099 2.1766 0.0000 35379.2821 -52843.7572 309.9713 -88223.0393 -52662.0536 310.0756 -12075.3609 80.2930 457152.8898 15.3452 16.3382 SMD 3097400 -24.7298 -4.23817 -23.9835 0 0 -112.032 PRESSURE: 3097400 -11554 12.6143 193.204 12.6143 -11741.8 23.0778 214.93 17.7291 -13177.7 GPRESSURE: 3097400 621.701 155.244 199.732 -115.845 791.427 -68.31 320.704 115.993 -1001.03 PRESSAVG: 3097400 642.273 19.6349 157.287 19.6349 541.238 -34.8339 190.065 -42.9338 -1259.6 GPRESSAVG: 3097400 648.622 14.3387 154.869 12.5772 545.627 -33.0075 187.783 -49.3419 -1256.45 ENERGY: 3097400 6294.8861 12364.2480 5042.6492 259.2258 -113559.8805 1399.4302 0.8458 0.0000 35347.2258 -52851.3696 309.6904 -88198.5953 -52662.2508 310.3651 -12157.8361 137.3670 456050.2103 -25.3646 -20.7352 SMD 3097500 -24.8405 -3.86478 -23.7376 0 0 -129.19 PRESSURE: 3097500 -11598.7 -154.396 -30.0474 -154.396 -11671.8 -136.233 -6.1098 -148.304 -13381.4 GPRESSURE: 3097500 749.302 -110.159 126.927 -133.439 585.704 -99.1107 -83.3424 -108.587 -1348.66 PRESSAVG: 3097500 675.195 5.72954 20.1053 5.72954 618.25 31.2916 46.1917 23.3416 -1298.25 GPRESSAVG: 3097500 661.704 7.29528 28.5948 -4.47804 622.283 20.607 36.6151 31.4768 -1298.95 ENERGY: 3097500 6302.4346 12247.7067 5059.3241 248.7235 -113367.1039 1315.2699 1.4348 0.0000 35347.3969 -52844.8135 309.6919 -88192.2104 -52653.9449 310.0248 -12217.2995 -4.5512 456935.9493 -1.6032 -4.9888 SMD 3097600 -25.0986 -3.72357 -23.4307 0 0 -150.584 PRESSURE: 3097600 -11844.7 -220.992 237.95 -220.992 -11611.3 -114.365 265.204 -122.576 -14250.3 GPRESSURE: 3097600 541.238 -251.61 141.347 -273.475 249.37 13.3719 135.657 -104.513 -1796.98 PRESSAVG: 3097600 685.257 -107.61 -46.5509 -107.61 469.3 -37.8642 -22.4289 -47.4085 -1197.34 GPRESSAVG: 3097600 679.347 -115.615 -55.9302 -103.621 469.153 -38.5429 -12.7065 -40.2241 -1199.33 ENERGY: 3097600 6361.4801 12310.3602 5008.5716 237.8463 -112842.0282 888.7190 1.9842 0.0000 35238.1187 -52794.9481 308.7345 -88033.0668 -52609.4246 309.4112 -12568.7899 -335.4581 457878.6331 -14.2613 -16.9433 SMD 3097700 -25.17 -4.08516 -23.7524 0 0 -128.298 PRESSURE: 3097700 -11463.5 267.347 -97.6341 267.347 -11261.6 -138.887 -58.1316 -146.436 -12751.4 GPRESSURE: 3097700 823.415 166.241 -227.61 74.7762 753.385 -44.6279 -29.3799 -92.3787 -979.319 PRESSAVG: 3097700 611.598 -87.5342 -11.2823 -87.5342 626.39 6.46521 19.1384 -1.51669 -1248.67 GPRESSAVG: 3097700 616.068 -87.0782 3.61632 -85.0044 623.42 17.7222 14.6256 -18.2724 -1245.41 ENERGY: 3097700 6259.9584 12429.6363 5020.1077 238.0070 -113469.2890 1358.6882 3.1053 0.0000 35384.9580 -52774.8281 310.0210 -88159.7861 -52584.3421 309.5663 -11825.4701 199.1606 456713.6937 -3.5614 -1.9727 SMD 3097800 -24.9895 -4.27733 -24.1105 0 0 -103.486 PRESSURE: 3097800 -11509.6 -3.40598 -187.955 -3.40598 -11034.3 53.2259 -145.539 49.6796 -13277.3 GPRESSURE: 3097800 421.159 -16.8827 -29.446 -18.2672 784.859 -140.802 -16.5078 87.6858 -1500.88 PRESSAVG: 3097800 657.862 -67.9157 -39.4283 -67.9157 644.914 -10.7367 2.57424 -16.5052 -1183.25 GPRESSAVG: 3097800 653.856 -50.3367 -37.1041 -69.8529 646.648 -14.5951 4.01959 -10.0892 -1185.54 ENERGY: 3097800 6403.7312 12069.7679 4983.5050 253.8870 -113155.6737 1196.6468 2.4687 0.0000 35521.2448 -52724.4222 311.2151 -88245.6671 -52544.6078 310.3488 -11940.4321 -98.2874 458019.9088 39.8408 38.3201 SMD 3097900 -24.6541 -4.66425 -23.7377 0 0 -129.46 PRESSURE: 3097900 -10920.2 141.017 -185.383 141.017 -11633.9 -256.222 -147.794 -270.855 -13498.5 GPRESSURE: 3097900 952.491 7.31056 -0.139257 -67.6748 562.738 -386.09 142.887 -259.446 -1374.41 PRESSAVG: 3097900 711.504 -36.5362 -63.9015 -36.5362 646.856 -20.319 -21.7079 -30.91 -1354.05 GPRESSAVG: 3097900 719.021 -51.6063 -76.2402 -25.1456 654.071 -27.943 -17.225 -39.5168 -1350.51 ENERGY: 3097900 6430.4519 12288.1365 5038.0747 253.6830 -113382.1447 1302.8487 2.7637 0.0000 35263.3659 -52802.8201 308.9557 -88066.1861 -52622.0466 310.8610 -12017.5718 46.9385 456789.2896 1.4358 7.5282 SMD 3098000 -24.7442 -4.92341 -24.1437 0 0 -101.321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3098000 -11093.8 73.5269 -33.4561 73.5269 -11497.9 113.165 2.30726 106.498 -13483.1 GPRESSURE: 3098000 951.132 125.61 22.0782 92.4129 699.013 46.4532 -53.3088 119.73 -1309.15 PRESSAVG: 3098000 722.962 -108.495 -49.9803 -108.495 559.508 -74.0887 -15.4407 -83.1151 -1278.98 GPRESSAVG: 3098000 725.088 -104.073 -48.909 -120.854 557.841 -77.7029 -21.2495 -70.024 -1279.11 TIMING: 3098000 CPU: 72075.9, 0.0232945/step Wall: 72075.9, 0.0232945/step, 18.7779 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3098000 6323.8683 12246.3953 5057.0731 238.7488 -113338.9900 1263.3146 2.4930 0.0000 35472.9809 -52734.1160 310.7922 -88207.0969 -52544.4380 309.9451 -12024.9419 113.6637 456487.9657 1.1645 1.2717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3098000 WRITING COORDINATES TO DCD FILE AT STEP 3098000 WRITING COORDINATES TO RESTART FILE AT STEP 3098000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3098000 FINISHED WRITING RESTART VELOCITIES SMD 3098100 -25.216 -4.85247 -24.3919 0 0 -84.1438 PRESSURE: 3098100 -11910.2 -20.5593 -107.468 -20.5593 -11852.9 35.0541 -85.1501 34.4699 -13957.7 GPRESSURE: 3098100 404.405 -46.9953 -84.0035 -89.5536 472.951 -89.4184 -109.142 -83.9298 -1808.01 PRESSAVG: 3098100 728.51 -152.925 -27.7133 -152.925 563.284 39.9673 -1.26828 37.4562 -1203.84 GPRESSAVG: 3098100 731.916 -145.165 -22.0817 -139.211 560.023 52.011 -1.58984 33.9212 -1207.38 ENERGY: 3098100 6446.2567 12361.6727 5064.9700 234.0668 -113194.4955 1195.8196 0.7914 0.0000 35235.6146 -52655.3037 308.7125 -87890.9183 -52470.6788 310.2159 -12573.6033 -310.2196 456606.5889 29.3182 28.1866 SMD 3098200 -25.3608 -4.29554 -23.8453 0 0 -122.192 PRESSURE: 3098200 -11477.2 -336.716 390.135 -336.716 -11823.8 -20.6847 417.469 -25.9397 -13133.7 GPRESSURE: 3098200 886.451 -229.817 332.702 -198.218 784.295 -84.4419 281.173 -64.7978 -945.44 PRESSAVG: 3098200 701.314 -137.846 57.5509 -137.846 596.454 45.1628 79.1473 41.9411 -1351.34 GPRESSAVG: 3098200 702.776 -135.655 58.5894 -139.414 596.926 46.4159 81.5428 35.6159 -1349.73 ENERGY: 3098200 6386.0449 12173.6255 5046.4438 260.2759 -113251.8845 1207.7807 0.9567 0.0000 35525.5229 -52651.2341 311.2525 -88176.7570 -52464.2174 310.2753 -12144.9143 241.7686 456827.5338 -17.8565 -16.6750 SMD 3098300 -25.1611 -4.14147 -23.5321 0 0 -144.021 PRESSURE: 3098300 -11768.9 -23.1377 -141.626 -23.1377 -11924.4 -225.842 -114.467 -221.633 -13369.6 GPRESSURE: 3098300 669.168 84.1495 -254.672 -47.415 530.386 -16.1234 -452.752 -116.217 -1168.69 PRESSAVG: 3098300 852.86 -53.1083 -70.1093 -53.1083 571.465 2.55296 -42.6705 4.34904 -1361.41 GPRESSAVG: 3098300 848.826 -56.6327 -73.5218 -53.998 562.746 -0.284899 -42.5341 -0.445716 -1364.9 ENERGY: 3098300 6396.7275 12261.4091 5005.1657 239.8814 -113148.3878 1155.8548 1.6507 0.0000 35379.1097 -52708.5889 309.9698 -88087.6986 -52523.2376 309.9866 -12354.3210 10.2883 456346.6655 20.9724 15.5574 SMD 3098400 -25.4686 -4.29901 -24.0587 0 0 -107.506 PRESSURE: 3098400 -11929.3 -41.5739 -21.1926 -41.5739 -11621.9 78.0709 14.5671 79.4683 -13452.8 GPRESSURE: 3098400 464.701 120.662 3.32553 -54.1726 879.674 137.491 93.4663 157.075 -1394.91 PRESSAVG: 3098400 654.355 -78.6256 -53.5819 -78.6256 583.133 96.7474 -23.1255 96.3471 -1269.82 GPRESSAVG: 3098400 653.601 -90.0046 -56.8241 -68.9783 576.235 107.057 -21.4735 110.393 -1272.29 ENERGY: 3098400 6348.5400 12158.1229 4994.8728 245.8923 -113119.3005 1137.0453 2.2687 0.0000 35505.9799 -52726.5786 311.0813 -88232.5585 -52537.8856 310.3586 -12334.6620 -16.8455 456316.7448 -10.7772 -14.1527 SMD 3098500 -25.4654 -4.64119 -23.8404 0 0 -122.739 PRESSURE: 3098500 -10938 -296.683 93.3066 -296.683 -11814.6 93.3721 123.325 90.7703 -13176.2 GPRESSURE: 3098500 1444.21 -287.571 9.301 -281.254 721.626 -18.9378 51.3672 -11.1253 -975.889 PRESSAVG: 3098500 656.933 -134.72 -9.04073 -134.72 650.975 37.0712 22.3446 37.5071 -1228.48 GPRESSAVG: 3098500 653.14 -121.649 -9.35583 -144.025 668.682 37.7207 21.6073 25.6706 -1227.62 ENERGY: 3098500 6396.8768 12352.5518 5035.7856 239.7467 -113956.2116 1743.3203 1.6359 0.0000 35545.5936 -52640.7011 311.4284 -88186.2947 -52453.6708 311.0689 -11976.2540 396.6489 454846.3978 26.4768 31.4000 SMD 3098600 -25.3381 -4.21299 -23.9645 0 0 -114.189 PRESSURE: 3098600 -11796.6 -19.0227 -24.5624 -19.0227 -11377.2 184.175 9.41683 181.634 -13553.2 GPRESSURE: 3098600 467.271 69.9719 -7.84517 35.3398 559.62 82.6401 91.9775 213.611 -1381.21 PRESSAVG: 3098600 690.149 -31.6981 108.874 -31.6981 662.325 158.42 144.593 155.255 -1337.47 GPRESSAVG: 3098600 692.033 -33.1918 111.383 -31.4242 660.939 147.634 141.246 154.74 -1338.95 ENERGY: 3098600 6339.1785 12327.6072 5006.1807 261.8534 -113249.0994 1111.7513 2.0163 0.0000 35435.7884 -52764.7235 310.4663 -88200.5119 -52577.8543 310.6883 -12242.3631 -118.1064 455789.4494 4.9997 4.6730 SMD 3098700 -25.5868 -4.11248 -23.6552 0 0 -135.746 PRESSURE: 3098700 -11691.8 -255.979 2.59004 -255.979 -11204.1 -71.5537 26.4316 -71.6644 -12911.5 GPRESSURE: 3098700 649.73 -27.863 114.441 -133.977 813.539 -77.1541 4.20071 35.4351 -927.915 PRESSAVG: 3098700 629.05 -132.408 14.9857 -132.408 597.391 104.814 44.3338 103.863 -1217.61 GPRESSAVG: 3098700 626.241 -145.133 8.45932 -134.015 599.232 100.623 47.3866 122.977 -1220.91 ENERGY: 3098700 6351.4773 12322.4786 5109.6711 246.2597 -113437.7088 1187.9800 1.5842 0.0000 35353.5773 -52864.6806 309.7461 -88218.2579 -52676.6805 310.1230 -11935.7940 178.4515 455979.1118 2.9426 1.5203 SMD 3098800 -25.5793 -3.99086 -23.5225 0 0 -145.035 PRESSURE: 3098800 -11604.5 116.725 -118.718 116.725 -11897.8 20.1603 -100.761 28.4923 -12597.9 GPRESSURE: 3098800 643.565 -175.937 -126.937 29.257 580.9 65.7913 -58.6227 137.743 -702.4 PRESSAVG: 3098800 550.873 -33.6198 -5.88097 -33.6198 531.725 168.56 16.3013 173.526 -1097.67 GPRESSAVG: 3098800 554.933 -31.5025 2.58828 -46.8673 523.456 180.828 16.0828 156.013 -1092.42 ENERGY: 3098800 6427.0028 12358.2881 5047.1014 276.5872 -113725.4437 1337.5095 2.3327 0.0000 35367.0150 -52909.6069 309.8638 -88276.6220 -52725.6766 310.6720 -12033.4066 174.0218 454871.9280 -5.0249 -4.6754 SMD 3098900 -25.3243 -4.09476 -23.485 0 0 -147.716 PRESSURE: 3098900 -11904.7 -25.5302 265.115 -25.5302 -12143 -147.116 285.139 -144.564 -13632.9 GPRESSURE: 3098900 241.91 63.0778 303.826 -101.46 197.534 73.4273 148.575 -6.38037 -1579.82 PRESSAVG: 3098900 633.09 30.9563 65.7666 30.9563 542.084 98.8518 86.1285 103.945 -1214.78 GPRESSAVG: 3098900 632.278 28.3853 57.5977 46.6473 549.55 88.5213 73.1494 112.701 -1224.91 ENERGY: 3098900 6433.7775 12340.6170 5019.9536 237.1394 -113461.4325 1218.1780 2.7008 0.0000 35396.4448 -52812.6215 310.1216 -88209.0663 -52626.5788 310.4431 -12560.1861 -380.1262 456187.6407 -13.2010 -14.3601 SMD 3099000 -25.2429 -4.2621 -24.0176 0 0 -110.774 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3099000 -11667.6 -153.776 122.135 -153.776 -11506.1 -58.2484 135.546 -61.6837 -13167.6 GPRESSURE: 3099000 632.303 -28.9699 46.6849 -77.9581 914.155 -71.1776 -1.45594 -232.194 -847.958 PRESSAVG: 3099000 615.169 -85.2609 33.8747 -85.2609 525.436 17.5581 50.6048 19.6513 -1096.95 GPRESSAVG: 3099000 619.844 -80.5165 36.4124 -83.0415 526.549 18.7703 55.7216 22.528 -1090.95 TIMING: 3099000 CPU: 72099.1, 0.0232117/step Wall: 72099.1, 0.0232117/step, 18.7048 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3099000 6404.4882 12188.3889 5082.3694 270.5862 -113514.3005 1325.6464 1.4478 0.0000 35491.7354 -52749.6381 310.9565 -88241.3735 -52562.1693 309.9904 -12113.7517 232.8331 455489.8715 14.5525 18.4813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3099000 WRITING COORDINATES TO DCD FILE AT STEP 3099000 WRITING COORDINATES TO RESTART FILE AT STEP 3099000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3099000 FINISHED WRITING RESTART VELOCITIES SMD 3099100 -24.9229 -4.53847 -23.6441 0 0 -136.794 PRESSURE: 3099100 -11712.8 -10.6804 -307.341 -10.6804 -11903.6 122.748 -286.108 128.88 -13432.7 GPRESSURE: 3099100 571 -170.85 -277.089 171.203 466.03 74.6951 -264.476 30.233 -1292.47 PRESSAVG: 3099100 621.857 -141.357 -94.816 -141.357 535.487 132.525 -76.503 134.824 -1202.81 GPRESSAVG: 3099100 615.045 -135.674 -91.3674 -143.218 537.931 128.461 -64.254 130.977 -1202.37 ENERGY: 3099100 6454.7725 12348.5294 5008.9398 241.3129 -113057.3967 993.3682 1.2959 0.0000 35318.9657 -52690.2124 309.4428 -88009.1781 -52502.2627 309.7578 -12349.6997 -85.1475 457583.3608 -15.1564 -16.4654 SMD 3099200 -24.6954 -4.27093 -23.5303 0 0 -144.771 PRESSURE: 3099200 -11606.4 134.71 118.962 134.71 -12004.2 190.889 145.995 193.053 -13628.3 GPRESSURE: 3099200 350.127 161.588 -98.3116 76.723 245.706 -61.2922 2.16318 -96.363 -1373.22 PRESSAVG: 3099200 522.345 -128.06 2.01621 -128.06 490.786 84.2264 26.8327 87.8717 -1101.25 GPRESSAVG: 3099200 519.622 -132.956 -0.323263 -124.734 485.759 77.9285 20.3368 83.2864 -1099.42 ENERGY: 3099200 6470.6875 12372.5069 5041.1410 250.9151 -113396.9330 1217.0562 1.4440 0.0000 35315.3110 -52727.8714 309.4108 -88043.1824 -52545.3641 310.5310 -12413.0002 -259.1276 457257.5624 -29.3736 -31.3478 SMD 3099300 -25.1238 -4.40893 -23.8506 0 0 -122.586 PRESSURE: 3099300 -11888.3 -253.492 -156.706 -253.492 -11654.2 171.983 -122.751 171.905 -13169.6 GPRESSURE: 3099300 178.084 -97.3376 3.3544 -173.255 430.714 -226.999 34.2916 86.1093 -1310.13 PRESSAVG: 3099300 657.367 -93.9903 -73.7324 -93.9903 431.309 32.0894 -41.3715 34.3022 -1124.54 GPRESSAVG: 3099300 652.775 -83.5277 -65.927 -105.315 431.529 35.9467 -36.4676 32.673 -1121.81 ENERGY: 3099300 6383.8330 12331.1913 5041.6773 264.7917 -113193.6491 1064.7805 1.3378 0.0000 35436.1985 -52669.8389 310.4699 -88106.0375 -52480.8520 310.6835 -12237.3610 -233.7778 456587.0159 -11.9560 -12.5005 SMD 3099400 -25.5178 -4.50597 -23.7821 0 0 -127.42 PRESSURE: 3099400 -11443.3 -318.294 -57.8476 -318.294 -11981.9 21.8435 -34.788 15.9085 -13161.4 GPRESSURE: 3099400 775.488 -238.341 -35.9313 -63.6158 518.016 3.64566 141.378 111.841 -1068.27 PRESSAVG: 3099400 592.751 -161.21 3.44522 -161.21 517.168 77.4677 29.4165 74.6791 -1121.73 GPRESSAVG: 3099400 600.275 -164.839 -2.70922 -155.73 514.78 88.3226 37.4891 84.2816 -1112.6 ENERGY: 3099400 6504.7956 12295.8028 5071.4625 271.4533 -113553.2946 1471.8657 0.6188 0.0000 35359.9068 -52577.3889 309.8015 -87937.2958 -52396.4509 310.4844 -12195.5266 75.0764 455552.1646 -3.9384 0.8192 SMD 3099500 -25.2866 -4.51103 -24.2238 0 0 -96.7963 PRESSURE: 3099500 -11086.7 -98.1207 -19.384 -98.1207 -11268.2 250.712 1.81905 254.631 -13049.3 GPRESSURE: 3099500 1107.83 -78.2419 130.717 105.696 954.136 125.189 19.2211 50.1807 -1002.01 PRESSAVG: 3099500 783.4 -153.312 -91.5233 -153.312 503.654 104.772 -67.8418 100.976 -1191.06 GPRESSAVG: 3099500 780.155 -159.59 -90.8426 -151.367 499.231 103.303 -84.2556 91.8044 -1201.78 ENERGY: 3099500 6394.8616 12272.5095 5026.1542 241.5684 -113167.0457 1173.9667 0.7367 0.0000 35532.6512 -52524.5973 311.3150 -88057.2485 -52334.1274 310.9166 -11801.3839 353.3194 456982.9496 31.9975 25.8691 SMD 3099600 -25.3848 -4.581 -23.8849 0 0 -120.412 PRESSURE: 3099600 -11204.3 -178.941 -195.313 -178.941 -11623.6 206.937 -181.85 211.914 -13743.3 GPRESSURE: 3099600 784.854 -193.188 -127.8 -153.182 417.003 48.1376 -52.6935 254.633 -1520.2 PRESSAVG: 3099600 771.369 0.0504081 -27.6838 0.0504081 497.504 69.3976 -9.71378 75.93 -1254.41 GPRESSAVG: 3099600 775.719 -2.59097 -29.1033 -5.85767 500.915 71.6957 -7.62584 68.2375 -1254.1 ENERGY: 3099600 6358.9170 12346.0030 5022.2857 230.5233 -113099.0787 1103.5474 0.9697 0.0000 35512.4704 -52524.3623 311.1382 -88036.8327 -52337.5468 310.7531 -12190.3856 -106.1150 456501.9164 4.8221 7.5099 SMD 3099700 -25.0393 -3.86947 -24.0323 0 0 -110.241 PRESSURE: 3099700 -11274.5 209.047 25.2891 209.047 -12283.9 9.00547 36.4396 16.1572 -13697.1 GPRESSURE: 3099700 749.531 142.074 23.5584 160.883 -166.726 -111.286 -22.129 84.2699 -1557.81 PRESSAVG: 3099700 825.892 -60.8864 -85.3684 -60.8864 468.385 68.6412 -73.448 71.3724 -1170.33 GPRESSAVG: 3099700 827.927 -61.4514 -78.1437 -64.2096 470.477 62.9389 -73.6524 95.2506 -1166.76 ENERGY: 3099700 6462.3995 12385.1797 5032.6662 241.7208 -113049.4378 921.8101 1.5560 0.0000 35416.0389 -52588.0667 310.2933 -88004.1056 -52398.5563 311.1196 -12418.5030 -325.0016 457347.8037 41.3170 43.8824 SMD 3099800 -25.0453 -4.05732 -24.1549 0 0 -101.793 PRESSURE: 3099800 -11420.8 7.75727 -19.189 7.75727 -11949.6 66.0344 -10.6462 65.5916 -12921.7 GPRESSURE: 3099800 961.044 -40.773 -3.54807 184.637 746.737 79.8973 -144.857 88.2602 -832.008 PRESSAVG: 3099800 772.921 76.1337 2.15261 76.1337 308.32 113.418 14.9481 116.479 -1203.35 GPRESSAVG: 3099800 766.325 76.6086 -1.63174 86.4702 307.936 111.698 23.5501 108.067 -1192.71 ENERGY: 3099800 6485.4834 12214.3661 4972.8382 241.2830 -113096.3046 1265.0147 2.4265 0.0000 35274.0355 -52640.8573 309.0492 -87914.8928 -52460.7863 310.0650 -12097.3600 291.9244 456173.1813 -40.7045 -39.4832 SMD 3099900 -24.8737 -4.73488 -23.9343 0 0 -117.193 PRESSURE: 3099900 -11524.6 -68.3358 254.294 -68.3358 -12128.5 -205.753 263.367 -206.196 -13163.2 GPRESSURE: 3099900 980.524 -220.168 146.209 -20.7596 356.198 68.429 108.06 -12.7996 -1076.36 PRESSAVG: 3099900 728.664 -46.9577 10.5365 -46.9577 404.802 124.756 16.3123 124.743 -1115.43 GPRESSAVG: 3099900 729.998 -31.9285 21.4718 -50.9926 403.461 121.42 10.8498 127.773 -1125.05 ENERGY: 3099900 6453.5165 12303.7851 5002.0553 247.2214 -113160.0468 1199.6930 2.4829 0.0000 35286.8815 -52664.4112 309.1617 -87951.2926 -52478.8282 309.8665 -12272.0756 86.7857 455951.2707 6.0116 2.8044 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3100000 -25.0761 -5.14204 -24.0473 0 0 -109.41 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3100000 -12191.6 137.537 158.639 137.537 -11948.7 -144.532 162.698 -147.048 -13538.2 GPRESSURE: 3100000 179.294 135.461 15.1139 10.2979 328.281 7.48812 141.475 46.0736 -1485.08 PRESSAVG: 3100000 711.805 4.2517 3.563 4.2517 448.079 86.8378 12.0482 85.6019 -1169.48 GPRESSAVG: 3100000 717.395 -6.50708 -11.7843 2.65106 443.432 91.3515 5.11828 77.2309 -1179.63 TIMING: 3100000 CPU: 72122.4, 0.0232749/step Wall: 72122.4, 0.0232749/step, 18.7493 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100000 6450.3234 12337.6719 5030.8756 257.3175 -113266.8768 1136.1630 1.6626 0.0000 35411.3638 -52641.4989 310.2523 -88052.8627 -52451.6915 310.6113 -12559.4912 -325.8345 455876.3759 -3.1995 -6.2668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100000 WRITING COORDINATES TO DCD FILE AT STEP 3100000 WRITING COORDINATES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART VELOCITIES SMD 3100100 -24.49 -4.64563 -23.9732 0 0 -114.626 PRESSURE: 3100100 -11101.3 -145.533 -133.312 -145.533 -11346.1 127.821 -137.868 115.305 -13186.3 GPRESSURE: 3100100 843.731 -75.5791 -253.519 -46.1539 769.465 207.443 -80.086 214.181 -900.039 PRESSAVG: 3100100 680.833 -33.7437 100.104 -33.7437 445.807 16.7523 99.3951 8.43902 -1098.07 GPRESSAVG: 3100100 670.002 -38.5754 87.2412 -30.3881 445.014 15.168 101.957 8.72894 -1091.78 ENERGY: 3100100 6515.2567 12409.9234 5019.5166 247.6604 -112896.5845 1079.4911 1.5832 0.0000 35014.8485 -52608.3046 306.7783 -87623.1531 -52432.8893 310.5342 -11877.9021 237.7190 456162.0832 9.5224 7.7440 SMD 3100200 -24.1071 -4.91258 -23.8694 0 0 -121.91 PRESSURE: 3100200 -11153.7 -88.2974 160.121 -88.2974 -11501.3 116.785 167.94 108 -13207.4 GPRESSURE: 3100200 799.733 -137.879 75.1385 -108.36 266.732 158.712 89.699 59.149 -946.272 PRESSAVG: 3100200 690.006 55.9144 -8.92218 55.9144 431.145 8.00077 -6.65232 -4.35275 -1148.6 GPRESSAVG: 3100200 689.888 65.6685 7.78617 46.4048 427.297 -5.09403 -4.37361 -0.835069 -1148.2 ENERGY: 3100200 6470.8861 12342.9348 5028.5415 245.2033 -112866.1092 963.1077 1.3823 0.0000 35256.3406 -52557.7129 308.8941 -87814.0535 -52374.7124 310.2242 -11954.1257 40.0642 456892.6740 -9.1499 -10.3394 LDB: ============= START OF LOAD BALANCING ============== 72171.6 LDB: ============== END OF LOAD BALANCING =============== 72171.6 SMD 3100300 -24.2561 -4.8797 -23.6087 0 0 -140.09 PRESSURE: 3100300 -10762 19.7444 178.545 19.7444 -11353.2 -17.5233 196.289 -14.7757 -12322.1 GPRESSURE: 3100300 1179.7 -193.418 303.95 -6.03776 645.318 -226.829 215.979 -43.7203 -559.217 PRESSAVG: 3100300 773.089 -64.2566 34.7006 -64.2566 385.635 15.7077 45.0883 12.6204 -1103.21 GPRESSAVG: 3100300 779.224 -57.5265 39.3953 -65.7477 392.395 32.6524 37.4113 11.103 -1103.95 ENERGY: 3100300 6384.7282 12302.7383 5015.3996 236.5852 -113209.7691 1241.5651 2.0051 0.0000 35481.6516 -52545.0960 310.8682 -88026.7477 -52355.6993 310.4853 -11479.0880 421.9351 456081.8368 18.5056 22.5547 LDB: ============= START OF LOAD BALANCING ============== 72174 LDB: TIME 72174 LOAD: AVG 1.54683 MAX 1.58439 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26435 LDB: TIME 72174 LOAD: AVG 1.54683 MAX 1.58439 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26435 LDB: ============== END OF LOAD BALANCING =============== 72174 SMD 3100400 -24.9082 -4.66682 -24.0113 0 0 -112.185 PRESSURE: 3100400 -10981.1 -102.721 314.179 -102.721 -11936.5 538.41 320.916 536.155 -12939.2 GPRESSURE: 3100400 911.492 -55.9713 317.149 -92.6104 120.684 426.017 203.633 285.387 -1198.14 PRESSAVG: 3100400 845.05 -84.8532 101.514 -84.8532 330.454 130.305 115.881 131.171 -1156.29 GPRESSAVG: 3100400 841.672 -92.9974 92.1289 -71.7172 338 126.583 116.745 135.532 -1157.03 ENERGY: 3100400 6361.6815 12224.8562 5014.4693 247.3559 -113375.9183 1285.0213 1.4974 0.0000 35657.9976 -52583.0392 312.4132 -88241.0367 -52395.6455 311.4834 -11952.2504 -55.3224 456804.2817 6.4037 7.5482 SMD 3100500 -25.0543 -4.68865 -23.6923 0 0 -134.419 PRESSURE: 3100500 -11184.3 -197.981 57.0573 -197.981 -11824.6 -78.3053 69.315 -88.2302 -13475.3 GPRESSURE: 3100500 548.722 89.3121 55.2288 -248.607 363.13 -139.266 91.8809 -113.829 -1432.34 PRESSAVG: 3100500 815.907 -66.5901 -85.3649 -66.5901 293.266 6.13062 -73.0355 2.44328 -1152.25 GPRESSAVG: 3100500 819.226 -63.5834 -81.9545 -68.0927 286.045 6.83682 -61.292 3.93146 -1145.01 ENERGY: 3100500 6486.2233 12415.2620 5047.4522 248.6331 -113294.4930 1351.9201 2.4542 0.0000 35267.8562 -52474.6920 308.9950 -87742.5482 -52290.4284 310.4165 -12161.3803 -173.4967 457578.6413 -14.3595 -13.2452 SMD 3100600 -25.0108 -4.75098 -23.6591 0 0 -136.799 PRESSURE: 3100600 -11468.7 104.99 -287.805 104.99 -12025.9 456.097 -272.327 445.009 -12854.6 GPRESSURE: 3100600 666.497 272.917 -158.921 -66.1227 91.6055 172.766 -136.109 58.5187 -937.351 PRESSAVG: 3100600 805.912 -49.2401 9.52606 -49.2401 269.678 72.8679 20.1975 60.2312 -1110.13 GPRESSAVG: 3100600 805.929 -50.3332 12.5849 -56.7221 268.527 84.281 17.3591 60.7564 -1116.19 ENERGY: 3100600 6387.3609 12425.1437 5055.3739 244.7146 -113381.1801 1404.5070 2.2328 0.0000 35332.5955 -52529.2517 309.5622 -87861.8472 -52336.1460 310.6465 -12116.4027 -59.7495 456138.0400 -11.5139 -13.9098 SMD 3100700 -24.6666 -4.7935 -24.1982 0 0 -99.4072 PRESSURE: 3100700 -11334.2 -160.343 -25.6734 -160.343 -11785.4 155.519 -3.57498 150.703 -13076.1 GPRESSURE: 3100700 860.611 16.7724 117.754 -25.6055 237.258 171.907 -103.49 55.1966 -1059.75 PRESSAVG: 3100700 808.805 -51.1477 -79.7407 -51.1477 206.008 91.7734 -58.3516 83.8499 -1038.39 GPRESSAVG: 3100700 818.878 -58.385 -84.1206 -42.4242 207.997 92.5961 -54.4425 81.1611 -1041.33 ENERGY: 3100700 6379.8070 12181.9710 5009.6518 253.0983 -112833.3868 1039.1095 3.6796 0.0000 35370.4270 -52595.6426 309.8937 -87966.0696 -52412.3272 310.2534 -12065.2232 12.7074 457218.9653 -7.8601 -4.8171 SMD 3100800 -24.9628 -5.00583 -23.783 0 0 -128.328 PRESSURE: 3100800 -11190.9 203.041 -429.142 203.041 -11677.6 259.035 -399.123 247.468 -13244.9 GPRESSURE: 3100800 1040.84 240.855 -391.848 133.462 430.082 125.895 -448.366 241.178 -1107.33 PRESSAVG: 3100800 816.914 12.4804 28.222 12.4804 364.666 140.312 52.2936 131.931 -1177.83 GPRESSAVG: 3100800 812.773 19.411 20.9785 10.136 360.629 133.558 51.2412 131.36 -1172.73 ENERGY: 3100800 6426.7256 12466.3707 4978.7087 251.8235 -113593.2395 1395.6980 2.6137 0.0000 35458.4188 -52612.8806 310.6646 -88071.2994 -52420.4961 310.7476 -12037.8149 121.1984 454674.3594 1.2504 0.2241 SMD 3100900 -25.1307 -4.65163 -23.9346 0 0 -117.867 PRESSURE: 3100900 -10937.7 417.491 -156.252 417.491 -12276.6 -94.8562 -122.818 -97.3065 -13308.8 GPRESSURE: 3100900 1165.81 160.41 -54.6623 232.006 219.24 -43.3085 -279.826 -17.5348 -1053.8 PRESSAVG: 3100900 837.32 30.9695 -105.447 30.9695 376.602 24.9393 -74.3637 16.6813 -1250.01 GPRESSAVG: 3100900 828.934 27.0246 -98.2017 25.5413 386.247 28.9657 -80.5806 26.5238 -1248.17 ENERGY: 3100900 6338.2330 12361.8962 4992.9497 267.3427 -113072.1062 1072.0274 3.2053 0.0000 35395.5993 -52640.8525 310.1142 -88036.4518 -52451.4778 310.4412 -12174.3798 110.4179 455596.7802 -12.0282 -10.9971 SMD 3101000 -24.8108 -4.38223 -24.2213 0 0 -98.0135 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3101000 -11843 -217.179 -69.5699 -217.179 -11848.1 -152.19 -37.5644 -151.615 -13314 GPRESSURE: 3101000 483.306 -62.0548 -90.063 -118.613 294.147 -26.8138 -40.063 26.235 -1215.53 PRESSAVG: 3101000 771.739 62.9052 -36.7329 62.9052 405.602 125.992 -2.95574 122.055 -1121.77 GPRESSAVG: 3101000 776.821 58.9051 -34.4789 66.9377 397.212 118.486 -2.30118 119.345 -1120.63 TIMING: 3101000 CPU: 72145.8, 0.0234556/step Wall: 72145.8, 0.0234556/step, 18.8883 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3101000 6359.9217 12293.6805 5006.5380 266.4283 -112970.8488 970.6240 3.2493 0.0000 35323.7531 -52746.6540 309.4848 -88070.4071 -52554.4414 310.8195 -12335.0046 -146.0267 455769.1821 18.5247 17.8001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3101000 WRITING COORDINATES TO DCD FILE AT STEP 3101000 WRITING COORDINATES TO RESTART FILE AT STEP 3101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3101000 FINISHED WRITING RESTART VELOCITIES SMD 3101100 -24.8921 -4.48958 -23.6304 0 0 -139.137 PRESSURE: 3101100 -11330.8 -1.51732 -310.162 -1.51732 -11398.8 -409.292 -298.861 -414.098 -13056.7 GPRESSURE: 3101100 735.473 -91.3289 -200.046 -36.3491 695.089 -310.764 -263.05 -240.42 -921.943 PRESSAVG: 3101100 772.447 79.0653 -56.227 79.0653 405.177 -30.5895 -35.8185 -32.5706 -1130.18 GPRESSAVG: 3101100 768.95 80.6111 -53.805 85.8609 400.459 -25.5515 -42.9872 -35.6541 -1128.34 ENERGY: 3101100 6378.0674 12271.6081 5053.9354 252.3619 -113116.7518 1166.9605 0.6712 0.0000 35204.0202 -52789.1271 308.4357 -87993.1473 -52608.0333 308.7662 -11928.7253 169.5394 455738.5619 15.8156 13.6908 SMD 3101200 -24.9017 -4.85166 -23.9625 0 0 -116.132 PRESSURE: 3101200 -11379.8 424.304 -61.8446 424.304 -11649.4 -64.6836 -57.0739 -62.0848 -13608.7 GPRESSURE: 3101200 675.64 244.37 -214.504 75.0127 359.276 -87.5327 7.83926 73.6764 -1380.67 PRESSAVG: 3101200 745.806 28.6932 -39.1358 28.6932 390.442 -31.7627 -32.8097 -31.251 -1122.75 GPRESSAVG: 3101200 746.112 42.1392 -44.4636 25.7818 394.062 -45.8131 -30.7905 -24.6911 -1127.48 ENERGY: 3101200 6456.3980 12452.0407 5033.0874 247.8914 -113202.4824 1162.1282 0.7413 0.0000 35101.7560 -52748.4394 307.5398 -87850.1954 -52568.6155 310.0319 -12212.6189 -115.2503 455909.9749 4.4977 4.2321 SMD 3101300 -25.1334 -5.22624 -23.8887 0 0 -121.333 PRESSURE: 3101300 -11586.4 218.278 194.259 218.278 -12294.2 -130.728 222.342 -117.046 -14514.7 GPRESSURE: 3101300 296.71 61.3449 164.227 170.332 4.66966 -106.836 315.117 10.0987 -2259.82 PRESSAVG: 3101300 782.252 46.2435 -27.1936 46.2435 517.664 18.2381 -12.646 26.6103 -1252.68 GPRESSAVG: 3101300 786.978 28.7563 -25.2514 41.3866 515.785 25.1429 -10.9238 29.4211 -1252.99 ENERGY: 3101300 6490.6844 12165.7011 5014.9977 256.3793 -113020.0529 1079.6737 2.8277 0.0000 35302.8471 -52706.9419 309.3016 -88009.7890 -52522.0804 309.3799 -12798.4424 -652.8121 457259.2626 15.7438 16.5915 SMD 3101400 -25.0308 -4.54675 -23.8286 0 0 -125.575 PRESSURE: 3101400 -11477.6 -130.561 280.35 -130.561 -12031.3 63.4959 294.587 71.5968 -14317.1 GPRESSURE: 3101400 529.072 -143.523 301.708 -260.15 35.352 120.365 296.374 -52.3209 -2039.13 PRESSAVG: 3101400 876.719 55.5429 -20.7147 55.5429 481.044 -57.4666 -0.411417 -47.7275 -1385.89 GPRESSAVG: 3101400 865.721 62.103 -14.113 58.0358 486.454 -55.125 -2.39472 -62.5863 -1379.74 ENERGY: 3101400 6421.1459 12369.1964 5064.0997 253.9255 -113252.9791 1129.9842 1.2630 0.0000 35252.5850 -52760.7793 308.8612 -88013.3643 -52579.4544 309.8879 -12608.6474 -491.5695 455936.9958 -9.3770 -9.1876 SMD 3101500 -25.0183 -4.15753 -23.9726 0 0 -115.644 PRESSURE: 3101500 -11357.3 116.5 477.285 116.5 -11660.1 -170.984 493.234 -173.136 -13256.8 GPRESSURE: 3101500 1114.43 -252.493 254.218 -130.328 619.819 92.2382 399.78 141.278 -939.496 PRESSAVG: 3101500 725.689 14.3892 49.3839 14.3892 514.424 -58.4521 63.9135 -55.7417 -1256.16 GPRESSAVG: 3101500 739.91 8.9894 44.378 18.3382 514.797 -59.8673 68.4124 -53.7697 -1261.57 ENERGY: 3101500 6324.6586 12197.9653 5004.9251 243.4155 -113538.3525 1554.4659 1.1580 0.0000 35369.4711 -52842.2931 309.8853 -88211.7641 -52661.7342 310.5343 -12091.4084 264.9188 455066.1510 -5.3491 -2.2868 SMD 3101600 -25.661 -4.51308 -23.9079 0 0 -120.206 PRESSURE: 3101600 -11458.8 456.499 28.5971 456.499 -12242.1 -78.8681 51.1429 -95.8626 -13500.6 GPRESSURE: 3101600 889.045 320.986 -75.5619 109.793 67.8867 -107.397 -3.06458 -58.7023 -1393.83 PRESSAVG: 3101600 746.5 -11.406 -42.7536 -11.406 482.888 -92.3906 -23.1276 -103.591 -1284.52 GPRESSAVG: 3101600 743.048 -14.5291 -56.5714 -21.9284 479.108 -92.4116 -17.2602 -106.049 -1281.5 ENERGY: 3101600 6402.3825 12250.1853 5051.2631 242.6172 -113323.0152 1255.9565 1.5167 0.0000 35251.3518 -52867.7422 308.8504 -88119.0940 -52678.3660 310.0241 -12400.4854 -145.6335 455358.8241 -18.3772 -19.7812 SMD 3101700 -25.1544 -4.7342 -23.4357 0 0 -153.085 PRESSURE: 3101700 -11185.4 155.17 -56.5147 155.17 -11689.8 97.4486 -34.8693 82.101 -13010.7 GPRESSURE: 3101700 982.333 -6.69839 -28.344 -17.9694 581.215 69.1569 -25.4162 -8.4253 -1244.04 PRESSAVG: 3101700 812.7 151.571 12.3057 151.571 465.345 -17.9589 36.5579 -33.318 -1192.2 GPRESSAVG: 3101700 808.24 162.516 33.1793 156.896 466.296 -15.2445 28.5273 -24.4436 -1199.72 ENERGY: 3101700 6369.3959 12196.9869 4998.5186 250.8574 -112894.9091 995.2355 2.1423 0.0000 35218.9407 -52862.8319 308.5665 -88081.7725 -52678.4708 309.5169 -11961.9827 106.5032 455433.8159 28.6146 24.9399 SMD 3101800 -24.4472 -4.3383 -23.8897 0 0 -121.608 PRESSURE: 3101800 -11454.2 324.594 -21.2606 324.594 -11267.7 -63.2693 -7.37514 -71.9649 -12927.5 GPRESSURE: 3101800 920.404 45.9016 107.751 86.5804 854.246 -121.324 -6.81805 -223.685 -957.817 PRESSAVG: 3101800 621.918 101.921 -84.8799 101.921 555.903 59.9365 -64.0551 44.0188 -1226.77 GPRESSAVG: 3101800 622.069 97.7546 -85.1831 105.761 550.85 71.8403 -62.0304 38.8186 -1221.35 ENERGY: 3101800 6412.8115 12317.1926 5009.2536 249.3183 -113324.1025 1126.5280 1.3991 0.0000 35341.7841 -52865.8154 309.6427 -88207.5995 -52678.8773 309.2478 -11883.1356 272.2777 453913.8938 -16.3151 -16.1432 SMD 3101900 -24.4176 -4.67261 -23.833 0 0 -125.615 PRESSURE: 3101900 -11643.1 413.888 -171.691 413.888 -11883.9 -325.04 -143.32 -328.938 -12820.1 GPRESSURE: 3101900 774.768 237.054 -148.121 243.822 257.614 -225.438 13.2655 -197.021 -954.956 PRESSAVG: 3101900 696.574 220.679 -68.1334 220.679 426.674 4.13462 -47.0058 -1.67359 -1144.21 GPRESSAVG: 3101900 708.422 219.405 -71.0035 212.487 431.226 -4.57638 -46.6041 0.768422 -1154.92 ENERGY: 3101900 6402.8914 12212.2585 5070.5775 241.7083 -113293.0523 1067.4585 2.0652 0.0000 35368.7117 -52927.3811 309.8787 -88296.0929 -52743.1578 310.2198 -12115.6805 25.8086 455090.3823 -6.9876 -5.0904 SMD 3102000 -24.6915 -5.0729 -24.0546 0 0 -110.288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3102000 -11197.1 366.835 -60.037 366.835 -11360.2 -118.221 -40.6587 -122.854 -13554.3 GPRESSURE: 3102000 826.333 268.28 7.29561 265.807 538.734 -252.031 54.7205 21.3695 -1073.7 PRESSAVG: 3102000 740.868 152.183 -12.1954 152.183 479.128 0.741837 12.8443 -5.18651 -1243.75 GPRESSAVG: 3102000 716.829 158.977 -15.6539 151.104 487.272 -3.04265 20.3696 2.17752 -1231.23 TIMING: 3102000 CPU: 72169.1, 0.0232578/step Wall: 72169.1, 0.0232578/step, 18.7225 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3102000 6412.9619 12300.1729 5053.8790 234.4132 -113102.7701 1146.3495 1.8014 0.0000 35054.9762 -52898.2161 307.1299 -87953.1923 -52716.8400 309.7535 -12037.1794 97.1209 455214.2204 -7.9169 -9.0439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3102000 WRITING COORDINATES TO DCD FILE AT STEP 3102000 WRITING COORDINATES TO RESTART FILE AT STEP 3102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3102000 FINISHED WRITING RESTART VELOCITIES SMD 3102100 -25.08 -4.77039 -24.1619 0 0 -102.904 PRESSURE: 3102100 -11854.8 172.049 38.5019 172.049 -11508.3 -0.392919 69.3896 0.402744 -13688.7 GPRESSURE: 3102100 478.52 77.9996 -31.9287 201.508 364.424 135.221 -49.8534 85.317 -1435.83 PRESSAVG: 3102100 633.557 57.1506 91.0545 57.1506 562.987 -5.08538 115.586 -7.04866 -1210.04 GPRESSAVG: 3102100 648.903 54.138 88.7727 60.7579 549.236 -1.41315 97.0565 -9.35034 -1203.3 ENERGY: 3102100 6397.3959 12196.3149 4957.0613 252.5322 -112894.0566 1011.6514 3.0713 0.0000 35103.3912 -52972.6384 307.5541 -88076.0295 -52780.0158 309.3708 -12350.5968 -197.6301 455719.9897 -4.4986 -1.7209 SMD 3102200 -25.1396 -4.58112 -23.9451 0 0 -118.038 PRESSURE: 3102200 -11519.1 -104.117 48.8945 -104.117 -11755.2 -98.7411 78.6233 -105.689 -12918.4 GPRESSURE: 3102200 649.12 75.5791 162.758 -64.0021 461.77 78.6039 33.5609 145.418 -936.636 PRESSAVG: 3102200 790.702 -37.3781 14.247 -37.3781 427.319 -39.7356 43.831 -43.975 -1218.89 GPRESSAVG: 3102200 791.221 -33.7946 14.6802 -38.4484 438.989 -40.5667 55.3013 -42.838 -1231.9 ENERGY: 3102200 6347.1745 12187.2773 5052.4320 245.3759 -113005.8011 1050.9536 3.6166 0.0000 35170.8824 -52948.0889 308.1454 -88118.9713 -52764.2766 308.3035 -12064.2294 58.0844 456329.4350 -0.2909 -0.5630 SMD 3102300 -24.7544 -4.93584 -23.9073 0 0 -120.733 PRESSURE: 3102300 -11800.9 -8.14223 5.79024 -8.14223 -12510.8 106.455 25.8532 107.833 -13634.9 GPRESSURE: 3102300 297.118 81.51 -18.0919 195.338 -56.7013 218.097 -49.8541 294.722 -1494.17 PRESSAVG: 3102300 713.908 -31.5933 -54.1488 -31.5933 488.97 -25.4801 -29.7305 -28.994 -1193.32 GPRESSAVG: 3102300 704.712 -35.6392 -48.4143 -26.5864 487.966 -17.6251 -30.6717 -34.0788 -1184.89 ENERGY: 3102300 6444.6532 12305.5496 5035.1487 237.5405 -113054.8790 1052.4111 3.6570 0.0000 35107.0660 -52868.8529 307.5863 -87975.9189 -52690.1993 308.8875 -12648.8715 -417.9165 456461.0467 3.1850 2.5956 SMD 3102400 -24.1885 -4.97955 -23.8382 0 0 -125.607 PRESSURE: 3102400 -11539.8 -29.5566 -60.0066 -29.5566 -12339 -519.445 -59.333 -510.828 -13633.7 GPRESSURE: 3102400 830.925 -33.0922 -14.7824 42.1082 167.736 -329.574 -116.371 -294.067 -1349.23 PRESSAVG: 3102400 859.526 -41.2227 15.8156 -41.2227 430.875 -37.7471 27.972 -33.2843 -1202.37 GPRESSAVG: 3102400 860.067 -45.7765 5.4957 -46.0293 427.627 -45.9808 35.8169 -31.3115 -1206.45 ENERGY: 3102400 6477.3518 12183.9207 5019.5423 256.6985 -113270.2333 1237.9407 2.2030 0.0000 35178.3141 -52914.2622 308.2105 -88092.5763 -52736.6129 309.2806 -12504.1760 -116.8549 455535.4225 29.3442 27.0823 SMD 3102500 -24.2963 -5.1911 -23.5358 0 0 -146.683 PRESSURE: 3102500 -11265.1 -282.856 -62.4861 -282.856 -12361.7 -50.3873 -52.2938 -38.3902 -12903.2 GPRESSURE: 3102500 923.858 0.622122 -76.9886 46.8618 131.901 -55.9605 -18.1056 131.749 -975.941 PRESSAVG: 3102500 791.4 11.8737 -34.9352 11.8737 363.833 -54.2772 -25.8224 -44.0387 -1132.99 GPRESSAVG: 3102500 797.018 17.9016 -34.758 13.0352 359.426 -60.0639 -36.339 -42.5406 -1140.27 ENERGY: 3102500 6418.7688 12186.0445 5020.1637 252.6005 -113230.3418 1191.5199 1.6996 0.0000 35147.2775 -53012.2673 307.9386 -88159.5447 -52832.6991 308.2356 -12176.6538 26.6059 455605.1682 7.4140 5.3926 SMD 3102600 -24.4803 -4.79847 -23.9552 0 0 -117.617 PRESSURE: 3102600 -11490.6 -54.9366 -46.5893 -54.9366 -11354.3 -126.875 -41.8771 -125.019 -13017.1 GPRESSURE: 3102600 781.349 -87.4699 -102.925 53.2062 672.036 -45.2869 -6.08024 -71.3408 -899.665 PRESSAVG: 3102600 686.002 -12.7186 -80.0976 -12.7186 353.449 -30.4266 -72.6132 -22.5642 -1033.01 GPRESSAVG: 3102600 684.339 -6.20268 -81.1022 -5.17002 351.207 -28.9614 -71.147 -34.5123 -1035.56 ENERGY: 3102600 6397.6574 12171.8307 5063.4455 242.3777 -113074.4437 1163.4764 3.8317 0.0000 34991.8351 -53039.9891 306.5767 -88031.8242 -52854.0118 308.6696 -11954.0160 184.5734 456339.5637 2.1462 -0.0036 SMD 3102700 -25.2851 -4.83554 -24.3751 0 0 -88.5066 PRESSURE: 3102700 -11481.9 595.52 29.9672 595.52 -11716.8 112.579 23.3884 116.333 -13095.9 GPRESSURE: 3102700 709.428 326.344 137.262 200.337 333.65 -61.376 13.5575 47.601 -888.274 PRESSAVG: 3102700 779.002 39.2385 49.1715 39.2385 265.907 27.8968 45.8324 29.4747 -1007.9 GPRESSAVG: 3102700 779.344 39.518 56.4743 20.6518 273.127 29.4171 48.8472 38.6103 -998.503 ENERGY: 3102700 6388.6571 12231.0328 5058.0805 238.6841 -113639.1824 1387.0265 6.0810 0.0000 35410.2230 -52919.3973 310.2424 -88329.6203 -52728.4585 309.0832 -12098.2002 51.6012 455121.9534 12.3376 17.9893 SMD 3102800 -25.2587 -4.93543 -24.1214 0 0 -106.208 PRESSURE: 3102800 -10813.8 -81.2435 -231.395 -81.2435 -11933.2 327.582 -235.589 329.96 -12964.2 GPRESSURE: 3102800 1178.53 -238.363 -65.4968 -169.6 111.262 107.221 -171.989 244.067 -1140.74 PRESSAVG: 3102800 696.051 -23.0686 -15.3884 -23.0686 248.646 58.761 -18.5673 60.2941 -1046.84 GPRESSAVG: 3102800 692.513 -36.4037 -18.3449 -12.8608 252.23 56.8545 -17.287 73.1777 -1048.71 ENERGY: 3102800 6384.9677 12204.7591 5032.1509 237.5447 -113180.4727 1020.4564 3.2632 0.0000 35357.0247 -52940.3060 309.7763 -88297.3307 -52758.0624 309.4722 -11903.7246 49.6850 456197.8927 -34.0469 -34.6544 SMD 3102900 -25.0398 -5.03346 -24.2802 0 0 -95.2397 PRESSURE: 3102900 -11127.1 1.8612 -258.598 1.8612 -11632.1 -135.487 -256.673 -140.774 -13000.2 GPRESSURE: 3102900 903.676 -125.866 -110.244 -184.737 480.132 -178.794 -129.3 -148.969 -853.124 PRESSAVG: 3102900 717.571 8.67942 -21.9181 8.67942 376.774 59.7351 -21.5272 63.0573 -1045.16 GPRESSAVG: 3102900 725.372 17.7521 -16.7092 15.0232 373.332 68.3569 -27.949 44.2248 -1049.36 ENERGY: 3102900 6390.9764 12202.9435 5092.4168 252.0306 -113325.2050 1191.2774 2.0931 0.0000 35221.2702 -52972.1971 308.5869 -88193.4673 -52781.8779 309.2561 -11919.8387 176.8949 456285.7931 16.3958 16.4465 SMD 3103000 -25.018 -5.09871 -23.8079 0 0 -128.124 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3103000 -11622.7 12.2905 -404.297 12.2905 -11877.2 -342.09 -400.675 -349.408 -13048.7 GPRESSURE: 3103000 712.714 31.8653 -129.265 -100.334 285.35 -220.69 -148.614 -264.944 -1038.31 PRESSAVG: 3103000 636.143 -1.02575 -90.869 -1.02575 309.077 -5.34429 -89.4002 -12.1667 -953.607 GPRESSAVG: 3103000 632.068 2.53081 -83.261 -5.08894 307.438 -9.52388 -93.6383 -9.94741 -941.021 TIMING: 3103000 CPU: 72192.4, 0.0232898/step Wall: 72192.4, 0.0232898/step, 18.7418 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3103000 6417.5871 12240.5417 5091.0647 263.5917 -113402.4526 1488.7931 2.0009 0.0000 34995.6406 -52903.2329 306.6100 -87898.8734 -52721.4358 309.4766 -12182.8721 -13.4146 457463.5549 -2.7960 -0.5052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3103000 WRITING COORDINATES TO DCD FILE AT STEP 3103000 WRITING COORDINATES TO RESTART FILE AT STEP 3103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3103000 FINISHED WRITING RESTART VELOCITIES SMD 3103100 -24.5123 -5.22291 -24.0781 0 0 -109.426 PRESSURE: 3103100 -11806.7 -36.8419 -70.3496 -36.8419 -11678 -74.8457 -67.0018 -75.6373 -13071.4 GPRESSURE: 3103100 746.739 13.4468 -147.22 21.1292 587.683 -81.6845 8.12615 -72.7773 -1273 PRESSAVG: 3103100 634.209 -19.4292 -2.44327 -19.4292 448.56 -26.9613 -1.64166 -31.4226 -1013.92 GPRESSAVG: 3103100 639.587 -25.0116 -20.1432 -15.9273 454.082 -28.6824 21.3921 -22.1919 -1021.72 ENERGY: 3103100 6519.0578 12324.6712 5016.9829 270.2464 -113812.2484 1518.4652 2.1890 0.0000 35233.0267 -52927.6092 308.6899 -88160.6359 -52744.7126 310.0059 -12185.3608 20.4724 456121.1098 22.9490 23.9824 SMD 3103200 -24.2416 -5.59706 -23.9068 0 0 -121.394 PRESSURE: 3103200 -12423.8 14.847 -181.313 14.847 -11891.2 -24.539 -173.535 -22.1641 -13042.5 GPRESSURE: 3103200 209.118 -174.344 -65.2972 -29.4581 539.804 -105.353 -232.867 -114.916 -1308.69 PRESSAVG: 3103200 570.985 -62.1425 -94.9694 -62.1425 572.619 -2.16003 -85.7894 -0.0354 -1141.38 GPRESSAVG: 3103200 570.014 -65.8216 -94.7886 -65.1794 565.411 4.87148 -95.9772 -7.18229 -1146.76 ENERGY: 3103200 6519.8324 12267.3647 5029.9806 245.5722 -113241.2548 1236.8664 2.8141 0.0000 34984.8896 -52953.9348 306.5158 -87938.8245 -52775.2834 309.0560 -12452.5008 -186.5896 457194.9408 0.7400 -3.7797 SMD 3103300 -24.366 -5.49206 -23.6887 0 0 -136.614 PRESSURE: 3103300 -11955.4 -30.5532 -387.495 -30.5532 -11760.7 115.849 -385.803 109.695 -13249 GPRESSURE: 3103300 428.105 95.5258 2.18621 -8.8325 474.02 206.89 5.65501 56.7039 -1075.81 PRESSAVG: 3103300 582.108 38.9375 -68.8754 38.9375 510.558 41.8482 -64.9084 38.2436 -1172.64 GPRESSAVG: 3103300 573.524 49.0848 -60.042 33.8368 517.566 21.3624 -68.6318 51.2607 -1166.21 ENERGY: 3103300 6462.3533 12287.1303 4985.3176 248.0435 -113503.8660 1435.7624 2.2358 0.0000 35014.4613 -53068.5618 306.7749 -88083.0232 -52888.4181 309.2016 -12321.6810 -57.8955 456301.3005 -26.6591 -25.0412 SMD 3103400 -24.3172 -5.30816 -23.9364 0 0 -119.477 PRESSURE: 3103400 -11571.9 17.8949 19.4191 17.8949 -11255.4 -73.4302 30.5485 -86.9718 -13037.9 GPRESSURE: 3103400 866.727 197.052 240.511 72.8696 781.394 104.423 64.6777 -125.385 -887.032 PRESSAVG: 3103400 652.737 72.9942 -94.8093 72.9942 592.226 90.2464 -88.1523 80.1731 -1127.04 GPRESSAVG: 3103400 653.068 64.6357 -104.049 85.3606 588.584 99.988 -78.4333 68.5389 -1127.72 ENERGY: 3103400 6396.0185 12263.2713 4985.8868 239.0283 -113713.7333 1517.5644 2.4896 0.0000 35216.9024 -53092.5720 308.5486 -88309.4744 -52909.0704 309.5101 -11955.0973 253.6962 455416.9259 39.3086 37.9769 SMD 3103500 -24.1617 -5.81055 -24.1767 0 0 -102.848 PRESSURE: 3103500 -11665.2 -281.045 -188.888 -281.045 -11453.4 -305.685 -189.347 -320.383 -13510.6 GPRESSURE: 3103500 771.791 -300.617 51.4583 -286.925 842.43 -135.74 112.605 -130.275 -1192.34 PRESSAVG: 3103500 627.362 -16.0096 -126.373 -16.0096 662.976 -82.0319 -122.783 -93.7606 -1208.59 GPRESSAVG: 3103500 638.9 -1.18558 -102.532 -19.2278 656.471 -70.7989 -137.87 -89.2594 -1201.62 ENERGY: 3103500 6416.3849 12270.8078 4940.7603 252.9477 -113834.6596 1494.4815 3.2283 0.0000 35342.8379 -53113.2113 309.6520 -88456.0492 -52928.7260 309.4763 -12209.7368 140.6265 454582.9514 27.2480 31.2510 SMD 3103600 -23.9777 -6.30681 -24.7804 0 0 -60.9744 PRESSURE: 3103600 -11083.4 -269.814 11.7654 -269.814 -11159.2 143.894 14.746 134.69 -12516.9 GPRESSURE: 3103600 1193.63 -244.473 103.748 -219.208 1216.17 153.975 21.1281 35.7093 -226.826 PRESSAVG: 3103600 740.128 -33.8354 -219.313 -33.8354 551.647 43.1991 -214.195 28.2423 -1275.37 GPRESSAVG: 3103600 733.708 -43.5879 -232.296 -35.8024 557.744 25.9342 -202.239 21.9035 -1276.48 ENERGY: 3103600 6341.8120 12431.1029 4968.8940 233.4284 -113861.5656 1631.3411 5.4400 0.0000 35256.6232 -52992.9240 308.8966 -88249.5472 -52805.8124 308.8546 -11586.4704 727.6576 454126.2309 5.4696 4.9895 SMD 3103700 -23.898 -6.50631 -24.8962 0 0 -53.0009 PRESSURE: 3103700 -11646.2 -75.3502 -11.6519 -75.3502 -12011.7 -21.8077 -7.59673 -25.2861 -13233.8 GPRESSURE: 3103700 458.277 -30.1753 -17.7434 -91.3234 312.981 -30.1715 115.78 -19.8393 -972.307 PRESSAVG: 3103700 657.111 -99.9791 -118.731 -99.9791 521.745 12.3978 -112.077 6.80943 -1136.48 GPRESSAVG: 3103700 650.889 -98.3047 -104.91 -100.376 522.668 12.6663 -123.416 6.45554 -1143.82 ENERGY: 3103700 6361.4680 12453.6802 5011.4387 265.5653 -113360.6310 1173.9607 3.2940 0.0000 35113.5972 -52977.6269 307.6435 -88091.2242 -52790.2718 308.8264 -12297.2244 -67.0162 455487.4749 14.1245 9.9131 SMD 3103800 -23.8142 -6.24956 -24.7261 0 0 -64.8873 PRESSURE: 3103800 -11654.5 -106.076 -209.943 -106.076 -12361.5 -72.7943 -202.966 -70.5282 -13821.1 GPRESSURE: 3103800 599.612 -40.7367 -150.668 53.9389 234.631 139.125 -274.931 -287.105 -1440.5 PRESSAVG: 3103800 750.731 -123.31 -78.0931 -123.31 503.333 35.948 -72.462 35.6984 -1354.46 GPRESSAVG: 3103800 753.561 -124.491 -91.4706 -119.109 505.35 45.9209 -66.1099 21.7755 -1350.23 ENERGY: 3103800 6399.2193 12418.2068 4959.3756 244.2126 -113667.3038 1400.4258 2.8880 0.0000 35318.1844 -52924.7913 309.4360 -88242.9758 -52744.7187 310.4115 -12612.3492 -202.0844 456143.3242 -33.4651 -30.4401 SMD 3103900 -23.6255 -6.27116 -24.4817 0 0 -81.9358 PRESSURE: 3103900 -11286.4 155.774 32.7099 155.774 -12107 223.435 37.2769 231.305 -13393.5 GPRESSURE: 3103900 640.687 341.375 145.849 65.8725 435.099 106.048 178.332 78.6359 -1357.64 PRESSAVG: 3103900 678.287 -102.688 -25.674 -102.688 516.199 72.4344 -13.9873 79.45 -1188.55 GPRESSAVG: 3103900 682.153 -103.194 -28.4342 -107.671 512.785 71.3588 -25.2422 90.133 -1190.64 ENERGY: 3103900 6375.8788 12423.2626 5024.0018 253.8030 -113456.5893 1393.4207 1.6314 0.0000 34974.4489 -53010.1421 306.4244 -87984.5910 -52829.0538 310.2513 -12262.2912 -93.9500 456183.2643 1.9790 1.4321 SMD 3104000 -23.2444 -5.95317 -24.2186 0 0 -100.283 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3104000 -11849.3 -24.9175 -55.2766 -24.9175 -12417.6 140.978 -59.5082 141.267 -13873.7 GPRESSURE: 3104000 460.016 144.733 11.3334 54.9203 -82.2341 20.8871 -26.5507 124.851 -1783.08 PRESSAVG: 3104000 723.011 -118.364 -40.1251 -118.364 486.652 153.193 -37.7535 157.522 -1247.56 GPRESSAVG: 3104000 715.952 -119.782 -42.0281 -112.407 491.577 142.756 -15.9767 169.419 -1252.17 TIMING: 3104000 CPU: 72215.7, 0.0233008/step Wall: 72215.7, 0.0233008/step, 18.7442 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3104000 6407.7179 12238.7965 5038.3623 268.0787 -113228.7478 953.4823 2.6351 0.0000 35279.1667 -53040.5082 309.0941 -88319.6749 -52853.5213 309.5717 -12713.5028 -468.4323 455924.0646 -12.6309 -14.8813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3104000 WRITING COORDINATES TO DCD FILE AT STEP 3104000 WRITING COORDINATES TO RESTART FILE AT STEP 3104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3104000 FINISHED WRITING RESTART VELOCITIES SMD 3104100 -23.0908 -5.98018 -24.2694 0 0 -96.8253 PRESSURE: 3104100 -11868 44.1531 -244.741 44.1531 -11690.5 19.5366 -253.089 20.4791 -12805.8 GPRESSURE: 3104100 477.312 109.844 -174.713 64.3972 561.669 82.6726 -65.0098 -47.3131 -921.044 PRESSAVG: 3104100 682.407 -1.80669 -76.6768 -1.80669 472.74 146.185 -83.2024 150.812 -1195.82 GPRESSAVG: 3104100 694.113 2.40493 -85.7407 -6.90899 467.556 150.939 -84.7284 141.801 -1197.83 ENERGY: 3104100 6439.7239 12286.9295 4986.8119 243.0196 -113578.5838 1305.1168 3.8191 0.0000 35252.9210 -53060.2419 308.8642 -88313.1629 -52878.8711 309.8059 -12121.4243 39.3124 454830.8720 -13.5587 -12.0552 SMD 3104200 -22.2953 -6.39673 -24.7918 0 0 -60.6002 PRESSURE: 3104200 -11670.3 -109.71 -213.192 -109.71 -11740.1 284.94 -228.921 283.022 -13059.3 GPRESSURE: 3104200 788.308 -170.615 -100.755 -14.6792 494.836 155.504 -79.1046 384.499 -1211.54 PRESSAVG: 3104200 659.669 -5.19761 -132.203 -5.19761 437.633 111.361 -140.684 109.35 -1058.39 GPRESSAVG: 3104200 660.442 0.350658 -123.021 -6.60627 435.64 116.179 -140.211 103.797 -1054.11 ENERGY: 3104200 6371.8129 12208.6097 4980.2421 257.0302 -113516.6603 1112.6763 3.9513 0.0000 35483.5882 -53098.7495 310.8851 -88582.3376 -52911.2212 309.9151 -12156.5681 23.8665 454212.3392 12.9709 13.9915 LDB: ============= START OF LOAD BALANCING ============== 72264.7 LDB: ============== END OF LOAD BALANCING =============== 72264.7 SMD 3104300 -22.0553 -6.81735 -25.178 0 0 -33.8355 PRESSURE: 3104300 -11068.3 -12.8072 -354.744 -12.8072 -11542.2 591.65 -368.821 593.205 -12889.1 GPRESSURE: 3104300 1269.56 -20.3358 -123.964 125.25 983.845 446.429 -73.6304 375.924 -623.509 PRESSAVG: 3104300 719.038 5.78727 -45.0445 5.78727 525.7 108.024 -63.7611 107.296 -1253.6 GPRESSAVG: 3104300 716.92 -8.402 -43.5245 4.23444 526.814 110.338 -81.6023 112.723 -1248.29 ENERGY: 3104300 6221.6862 12312.9294 4960.3793 216.9642 -113632.7549 1267.0764 2.9890 0.0000 35503.9727 -53146.7578 311.0637 -88650.7305 -52956.4224 309.1604 -11833.1974 543.2971 453765.3312 -2.9534 -1.5201 LDB: ============= START OF LOAD BALANCING ============== 72267 LDB: TIME 72267 LOAD: AVG 1.54289 MAX 1.58772 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25968 LDB: TIME 72267 LOAD: AVG 1.54289 MAX 1.58772 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25968 LDB: ============== END OF LOAD BALANCING =============== 72267 SMD 3104400 -22.1833 -6.83115 -24.9405 0 0 -50.4063 PRESSURE: 3104400 -11609.8 -86.636 -223 -86.636 -12018.1 363.842 -223.647 361.729 -12845.5 GPRESSURE: 3104400 493.033 43.5873 -216.6 75.411 136.975 115.948 -139.529 120.799 -507.224 PRESSAVG: 3104400 774.9 -24.9988 -95.9817 -24.9988 293.388 108.456 -99.8711 110.17 -1091.29 GPRESSAVG: 3104400 767.247 -25.8454 -102.514 -22.7043 295.335 117.114 -99.1587 101.442 -1089.57 ENERGY: 3104400 6406.8908 12352.1299 4968.1705 246.4396 -113352.0177 1179.1282 2.8554 0.0000 35063.9780 -53132.4253 307.2088 -88196.4033 -52952.9983 308.7837 -12157.8002 40.9278 454577.9072 -7.6670 -8.9966 SMD 3104500 -22.6481 -6.52607 -24.9339 0 0 -50.9321 PRESSURE: 3104500 -11545.5 158.6 36.5158 158.6 -11366.6 222.422 51.2782 212.567 -13560.8 GPRESSURE: 3104500 647.424 293.362 39.6444 244.314 638.119 215.242 60.2345 176.783 -1130.28 PRESSAVG: 3104500 775.023 -26.8295 -21.9347 -26.8295 363.953 -1.22635 -16.695 -5.59406 -1103.56 GPRESSAVG: 3104500 780.232 -15.535 -15.56 -30.3955 356.386 -20.6508 -2.9076 3.29228 -1108.59 ENERGY: 3104500 6436.1036 12331.5872 5007.2217 240.5801 -113393.4154 1109.2813 1.9016 0.0000 35076.6027 -53190.1373 307.3194 -88266.7400 -53011.8726 308.5280 -12157.6449 51.7556 454029.4135 11.8047 9.3430 SMD 3104600 -23.0724 -6.4812 -24.8915 0 0 -53.9512 PRESSURE: 3104600 -10916.8 142.896 72.8878 142.896 -11733.5 28.1997 75.6895 28.4363 -13181.1 GPRESSURE: 3104600 1077.04 260.139 125.456 -74.2014 540.927 20.2288 -53.5971 162.699 -1216.07 PRESSAVG: 3104600 746.579 -25.155 -32.7535 -25.155 355.959 114.264 -24.0725 108.243 -1149.15 GPRESSAVG: 3104600 740.458 -34.0258 -32.8671 -23.3329 357.361 121.814 -38.4997 111.999 -1146.63 ENERGY: 3104600 6279.3220 12374.9088 5054.4998 241.9234 -113269.8336 1134.8805 1.7898 0.0000 34974.2257 -53208.2836 306.4224 -88182.5093 -53020.6146 307.8574 -11943.7983 133.9662 454855.7959 -15.5356 -16.2712 SMD 3104700 -23.0285 -6.62473 -25.0602 0 0 -42.3 PRESSURE: 3104700 -11246 -191.011 -60.2075 -191.011 -12056.7 182.954 -51.0548 178.718 -13723.9 GPRESSURE: 3104700 892.349 -303.315 -92.6981 -111.687 298.175 178.846 1.98902 70.3659 -1424.94 PRESSAVG: 3104700 839.156 -6.37206 133.207 -6.37206 296.835 15.1289 139.827 13.3389 -1153.17 GPRESSAVG: 3104700 842.705 2.59086 122.687 -9.78142 305.259 11.4993 148.818 18.3132 -1159.9 ENERGY: 3104700 6420.9089 12264.5527 4993.3429 269.2953 -113668.1043 1377.9447 3.1077 0.0000 35114.9646 -53223.9874 307.6555 -88338.9520 -53035.5526 307.4463 -12342.2132 -78.1373 454755.8109 -5.7259 -3.9801 SMD 3104800 -22.5202 -7.23574 -25.2374 0 0 -30.0587 PRESSURE: 3104800 -10930.2 -113.26 -507.002 -113.26 -11633 89.028 -509.129 95.4033 -13766.9 GPRESSURE: 3104800 887.548 37.2051 -349.314 -81.592 453.415 81.5134 -325.343 100.278 -1533.3 PRESSAVG: 3104800 772.73 -28.716 -1.65443 -28.716 307.486 55.9786 -1.48442 57.4475 -1145.59 GPRESSAVG: 3104800 761.232 -43.7582 10.5847 -20.6275 311.706 61.8635 -1.07265 42.4017 -1135.48 ENERGY: 3104800 6455.8746 12198.2302 5025.8273 246.8064 -113449.2710 1207.5898 3.0186 0.0000 35173.4009 -53138.5233 308.1675 -88311.9242 -52953.7385 308.8994 -12110.0600 -64.1134 455321.7000 -21.7930 -20.8489 SMD 3104900 -22.4585 -6.42649 -25.1665 0 0 -35.0554 PRESSURE: 3104900 -10918.5 -440.765 -181.882 -440.765 -11493 226.726 -170.658 226.455 -12567.8 GPRESSURE: 3104900 758.492 -112.425 -76.2143 -213.637 695.079 272.903 -28.4357 106.591 -583.738 PRESSAVG: 3104900 803.159 -145.065 -41.8332 -145.065 344.59 91.8524 -37.1604 94.4533 -1157.59 GPRESSAVG: 3104900 806.871 -128.085 -46.6535 -153.174 347.239 88.8158 -38.1147 91.2624 -1153.63 ENERGY: 3104900 6380.0154 12370.2853 4996.9448 230.7207 -113579.2441 1341.6123 4.3723 0.0000 35066.5328 -53188.7606 307.2312 -88255.2934 -53000.0548 308.1081 -11659.8070 289.9444 454839.5243 -3.2820 0.1615 SMD 3105000 -22.8128 -6.18783 -24.4789 0 0 -82.8937 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3105000 -11244.1 -171.165 181.368 -171.165 -12323.1 254.379 201.289 254.904 -12967.6 GPRESSURE: 3105000 907.216 -37.484 219.43 -302.38 164.402 105.829 12.2614 214.485 -1078.96 PRESSAVG: 3105000 747.767 31.1701 30.0739 31.1701 394.44 107.022 47.5621 106.87 -1062.22 GPRESSAVG: 3105000 763.857 30.6214 21.4219 31.6935 389.71 103.147 49.9115 119.36 -1066.64 TIMING: 3105000 CPU: 72238.8, 0.0231314/step Wall: 72238.8, 0.0231314/step, 18.6015 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3105000 6476.1121 12082.8163 4969.5725 240.9177 -113236.0804 974.0542 5.2841 0.0000 35317.3558 -53169.9676 309.4287 -88487.3234 -52983.3127 309.0476 -12178.2660 -2.4461 454959.0942 26.6627 28.9755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3105000 WRITING COORDINATES TO DCD FILE AT STEP 3105000 WRITING COORDINATES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART VELOCITIES SMD 3105100 -22.8523 -6.54299 -24.3113 0 0 -94.6121 PRESSURE: 3105100 -11255.1 49.9197 -277.318 49.9197 -12405.3 557.025 -262.946 562.118 -13342.6 GPRESSURE: 3105100 699.132 -84.985 -126.771 -82.6937 505.397 279.806 34.711 380.51 -1439.39 PRESSAVG: 3105100 796.795 8.10189 -46.008 8.10189 254.297 80.283 -33.0121 84.373 -1000.38 GPRESSAVG: 3105100 785.336 -1.32389 -31.9317 12.9528 264.144 84.0072 -36.6363 74.3563 -1006.63 ENERGY: 3105100 6434.5173 12229.2471 4983.0016 241.4608 -113080.4106 868.9529 4.1998 0.0000 35091.6829 -53227.3482 307.4515 -88319.0311 -53046.7079 308.8373 -12334.3272 -78.2879 454375.5489 16.9038 14.2816 SMD 3105200 -22.6944 -6.25334 -24.8451 0 0 -57.5945 PRESSURE: 3105200 -11733 255.484 -90.9289 255.484 -11963.5 274.279 -89.2447 277.72 -12912.1 GPRESSURE: 3105200 636.446 204.533 -88.9938 44.4008 497.337 325.182 144.047 255.967 -834.034 PRESSAVG: 3105200 724.434 -35.0225 -92.7558 -35.0225 247.789 165.263 -82.2059 171.035 -1051.86 GPRESSAVG: 3105200 716.534 -23.5939 -86.5608 -29.9344 251.107 162.651 -80.5248 180.842 -1043.69 ENERGY: 3105200 6457.1720 12268.3044 4970.5178 257.4589 -113487.3938 1159.4138 2.3547 0.0000 35108.8758 -53263.2964 307.6021 -88372.1722 -53076.7005 308.3490 -12202.8976 99.9164 454129.3100 -26.5458 -25.3491 SMD 3105300 -22.6344 -6.43105 -25.0262 0 0 -45.078 PRESSURE: 3105300 -11564.1 114.379 -117.991 114.379 -12788.4 -75.9408 -97.9858 -78.8328 -13996 GPRESSURE: 3105300 706.269 134.322 117.741 162.579 -102.822 66.6853 206.106 -84.5716 -1763.07 PRESSAVG: 3105300 838.757 -55.9296 -49.016 -55.9296 268.597 139.233 -39.0899 138.165 -1008.63 GPRESSAVG: 3105300 853.075 -56.2596 -59.115 -56.4672 251.307 130.988 -35.1672 132.705 -1014.85 ENERGY: 3105300 6462.6230 12280.4008 4949.3991 256.7472 -113243.1468 1010.7296 2.2046 0.0000 35072.1258 -53208.9166 307.2802 -88281.0424 -53029.6116 308.4612 -12782.8467 -386.5396 454933.2817 32.9065 29.8434 SMD 3105400 -22.6001 -6.47239 -25.0805 0 0 -41.3735 PRESSURE: 3105400 -11188.5 -85.1082 -253.056 -85.1082 -12360 377.72 -235.213 374.067 -13473.2 GPRESSURE: 3105400 800.361 -204.273 -183.437 -139.43 123.857 175.904 -122.34 400.115 -1238.56 PRESSAVG: 3105400 802.853 46.0472 -70.6206 46.0472 258.26 103.437 -53.1749 99.5637 -1133.43 GPRESSAVG: 3105400 793.822 48.1115 -66.9667 28.3545 260.506 108.594 -51.2373 105.808 -1129.79 ENERGY: 3105400 6437.8842 12313.9080 5001.2043 250.3938 -113437.1093 1113.2454 2.1948 0.0000 35053.8705 -53264.4082 307.1202 -88318.2788 -53085.5820 308.0872 -12340.5819 -104.7794 454675.7254 -24.1056 -25.1538 SMD 3105500 -22.8226 -6.54502 -25.1405 0 0 -37.2773 PRESSURE: 3105500 -11582.1 211.434 -127.008 211.434 -11934.9 -21.7246 -105.165 -14.7986 -13709.1 GPRESSURE: 3105500 493.338 217.587 -234.459 186.942 363.326 -111.276 26.9394 138.889 -1497.75 PRESSAVG: 3105500 692.573 -6.69754 -102.672 -6.69754 428.958 57.7809 -87.9225 62.0108 -1149.93 GPRESSAVG: 3105500 695.125 -8.7387 -102.367 7.642 426.092 57.7686 -94.041 71.0011 -1150.64 ENERGY: 3105500 6357.5643 12267.8609 4971.2020 255.3287 -113448.6919 1191.9852 2.3272 0.0000 35087.1473 -53315.2763 307.4118 -88402.4236 -53130.6764 308.8280 -12408.6899 -213.6970 455236.0733 -9.4657 -9.8085 SMD 3105600 -22.7573 -6.42979 -25.2151 0 0 -32.1642 PRESSURE: 3105600 -11496.6 -1.71004 77.6757 -1.71004 -11663.2 -56.9199 91.3898 -46.5094 -13516.8 GPRESSURE: 3105600 969.069 111.657 166.611 120.308 440.7 13.2167 -104.736 -110.856 -1279.29 PRESSAVG: 3105600 680.215 37.2888 10.777 37.2888 597.057 40.116 26.795 49.2854 -1255.39 GPRESSAVG: 3105600 687.076 28.744 8.09968 34.6012 601.85 46.3178 29.2327 36.5896 -1259.72 ENERGY: 3105600 6330.0411 12277.4739 5003.3112 243.6185 -113226.7176 1057.5305 2.4465 0.0000 34927.1290 -53385.1669 306.0098 -88312.2959 -53195.0939 308.1579 -12225.5304 43.4926 454761.0335 7.2950 9.7361 SMD 3105700 -22.6304 -6.48918 -25.0694 0 0 -42.3514 PRESSURE: 3105700 -11962 54.6516 -283.277 54.6516 -11399.5 466.232 -274.697 476.638 -13626.2 GPRESSURE: 3105700 353.708 -218.288 -18.2388 -157.679 500.209 362.181 64.814 282.112 -1461.88 PRESSAVG: 3105700 673.925 -75.9533 -9.12219 -75.9533 537.864 78.2408 -1.46254 88.4369 -1201.9 GPRESSAVG: 3105700 667.92 -73.7392 -14.3705 -73.958 537.683 68.7915 4.22859 90.9285 -1198.86 ENERGY: 3105700 6370.1034 12329.8765 4945.2703 257.0793 -113331.8518 1097.3238 1.7087 0.0000 34876.9181 -53453.5715 305.5699 -88330.4897 -53268.5852 307.1223 -12329.2403 -202.6550 455370.0029 3.2971 2.2488 SMD 3105800 -22.8267 -6.36364 -24.8394 0 0 -58.4034 PRESSURE: 3105800 -11725.6 286.651 -205.91 286.651 -12052.1 238.452 -197.32 236.406 -13369.8 GPRESSURE: 3105800 528.164 -133.239 -70.2796 -90.4289 91.276 145.405 29.6303 237.352 -1404.52 PRESSAVG: 3105800 668.003 13.8604 -61.6478 13.8604 458.818 172.841 -52.6348 174.46 -1148.53 GPRESSAVG: 3105800 657.034 11.8201 -49.9876 -1.19728 468.417 170.94 -63.1753 174.432 -1148.41 ENERGY: 3105800 6354.4645 12270.1750 4973.4104 243.9938 -113196.2378 884.6816 2.2369 0.0000 35096.8254 -53370.4502 307.4966 -88467.2756 -53180.8063 307.1265 -12382.5098 -261.6927 455093.4217 -7.2369 -7.6546 SMD 3105900 -22.803 -6.01274 -24.6157 0 0 -74.0185 PRESSURE: 3105900 -11618.6 -307.38 -3.1907 -307.38 -11182.8 79.1973 6.19366 76.013 -12886.3 GPRESSURE: 3105900 795.192 -0.452445 90.7455 -117.958 741.397 341.894 353.19 -120.707 -586.619 PRESSAVG: 3105900 704.984 -2.68435 -40.9304 -2.68435 393.416 117.141 -31.6767 115.543 -1150.36 GPRESSAVG: 3105900 719.174 3.85771 -54.087 2.51104 390.837 126.269 -33.1603 112.755 -1149.79 ENERGY: 3105900 6324.7400 12173.8623 4971.9027 271.0665 -113327.9647 1175.9216 2.2961 0.0000 35102.5240 -53305.6515 307.5465 -88408.1755 -53130.1070 307.6674 -11895.8975 316.6566 454204.6175 -17.3183 -13.2606 SMD 3106000 -22.9507 -5.64247 -24.337 0 0 -93.4505 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3106000 -11857.5 31.0343 142.758 31.0343 -12328.6 -41.168 147.515 -35.183 -13330.1 GPRESSURE: 3106000 460.209 53.7195 329.584 -40.5873 217.126 99.5662 112.241 -32.5277 -1181.62 PRESSAVG: 3106000 731.248 10.3156 28.1133 10.3156 308.187 147.242 34.675 151.889 -1039.69 GPRESSAVG: 3106000 726.885 15.831 40.0659 25.0554 301.898 149.19 35.0677 145.114 -1035.82 TIMING: 3106000 CPU: 72262.2, 0.0233401/step Wall: 72262.2, 0.0233401/step, 18.7628 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3106000 6437.8900 12157.4993 4980.8550 234.4648 -113037.0259 900.2021 3.9958 0.0000 35030.2990 -53291.8199 306.9137 -88322.1188 -53109.4243 307.5657 -12505.4129 -168.0960 454494.1553 -0.0853 -2.3464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3106000 WRITING COORDINATES TO DCD FILE AT STEP 3106000 WRITING COORDINATES TO RESTART FILE AT STEP 3106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3106000 FINISHED WRITING RESTART VELOCITIES SMD 3106100 -22.8226 -5.37287 -23.8263 0 0 -128.998 PRESSURE: 3106100 -11542.2 82.7307 189.828 82.7307 -11786.4 273.941 201.937 281.777 -13387.3 GPRESSURE: 3106100 831.162 89.5706 106.457 -40.1976 765.914 197.134 111.326 322.869 -1016.95 PRESSAVG: 3106100 688.765 -36.8991 93.3772 -36.8991 348.365 123.574 103.273 130.086 -989.112 GPRESSAVG: 3106100 691.48 -35.0265 89.443 -48.9765 346.13 121.854 102.7 132.312 -992.987 ENERGY: 3106100 6327.8025 12153.0236 5065.4939 229.6009 -113282.3871 1064.4926 3.9752 0.0000 35120.2435 -53317.7549 307.7017 -88437.9985 -53132.6599 308.6280 -12238.6640 193.3745 453657.1524 16.0058 14.8742 SMD 3106200 -23.3505 -5.32202 -23.5058 0 0 -151.341 PRESSURE: 3106200 -11468.7 -59.1066 163.798 -59.1066 -11728 -291.729 177.325 -287.234 -13682.8 GPRESSURE: 3106200 1110.13 -152.63 210.372 -14.1218 771.29 -7.90703 -47.2183 -75.4022 -1495.22 PRESSAVG: 3106200 824.742 -66.7266 66.1914 -66.7266 339.312 9.70624 75.1743 18.5624 -1181.05 GPRESSAVG: 3106200 820.821 -79.6756 61.5644 -56.9369 346.911 11.342 75.822 21.6518 -1188.61 ENERGY: 3106200 6459.3351 12250.8176 5055.8062 231.7255 -113470.2412 1239.9154 2.9812 0.0000 34897.0478 -53332.6124 305.7462 -88229.6602 -53147.5735 308.0314 -12293.1625 128.7308 455066.5237 -5.6655 -6.9597 SMD 3106300 -23.4849 -5.46595 -23.5927 0 0 -145.37 PRESSURE: 3106300 -11370.6 -35.4052 132.43 -35.4052 -11796.4 265.066 133.088 266.481 -13543 GPRESSURE: 3106300 1227.81 -21.1334 205.393 95.8132 869.408 318.906 202.814 246.592 -1037.07 PRESSAVG: 3106300 761.052 -113.627 -6.28974 -113.627 442.743 77.1743 2.937 79.8446 -1227.19 GPRESSAVG: 3106300 762.9 -117.084 -8.25699 -110.442 441.549 80.2986 5.02533 66.6195 -1220.72 ENERGY: 3106300 6397.0618 12107.6406 4978.8073 282.9832 -113786.2631 1491.6186 2.2298 0.0000 35059.9692 -53465.9525 307.1736 -88525.9217 -53278.9836 307.5124 -12236.6770 353.3807 454334.5900 -7.7986 -5.4219 SMD 3106400 -23.5868 -5.82516 -23.6837 0 0 -139.121 PRESSURE: 3106400 -11394 -159.398 -208.432 -159.398 -12252.8 225.041 -196.066 222.009 -13545.7 GPRESSURE: 3106400 883.632 -67.46 -202.225 -128.122 97.0153 -84.1769 -3.38683 -176.567 -1357.63 PRESSAVG: 3106400 805.177 -32.3905 51.3908 -32.3905 386.828 5.18745 58.1168 6.82375 -1234.35 GPRESSAVG: 3106400 798.622 -18.6388 53.6143 -31.8348 383.96 -1.64597 63.7317 12.099 -1237.1 ENERGY: 3106400 6365.4075 12102.9351 4986.5974 248.9929 -113351.0896 1175.4901 2.2935 0.0000 35020.8375 -53448.5355 306.8308 -88469.3730 -53263.7774 307.0854 -12397.5200 -125.6612 455170.7521 -14.1163 -18.1738 SMD 3106500 -23.9373 -5.73178 -23.6823 0 0 -139.283 PRESSURE: 3106500 -11731.9 -161.807 -10.2601 -161.807 -12098.4 255.932 -5.53093 250.05 -13157.5 GPRESSURE: 3106500 633.526 10.5625 -124.622 19.0612 81.7227 -5.93973 -83.4268 129.334 -1188.37 PRESSAVG: 3106500 734.376 -82.0964 28.9164 -82.0964 483.418 43.2153 36.3968 37.4326 -1195.84 GPRESSAVG: 3106500 743.822 -93.6643 40.8631 -86.8712 480.273 41.1614 22.5744 40.2484 -1193.05 ENERGY: 3106500 6446.6799 12106.6289 4983.1348 244.9894 -113210.4277 1005.1652 1.8328 0.0000 34979.5676 -53442.4291 306.4692 -88421.9967 -53259.7839 307.5909 -12329.2848 -157.7081 455250.7294 7.3184 10.3467 SMD 3106600 -24.1458 -5.74175 -23.8189 0 0 -129.866 PRESSURE: 3106600 -11631.3 -101.725 206.951 -101.725 -11930.2 -141.438 208.707 -138.204 -12789.3 GPRESSURE: 3106600 580.387 -72.3174 104.072 -24.5664 104.716 20.9976 175.947 -51.0229 -805.044 PRESSAVG: 3106600 608.17 -104.304 -55.6178 -104.304 334.7 63.8245 -53.4523 62.7564 -945.318 GPRESSAVG: 3106600 605.408 -91.0649 -70.2276 -106.441 332.49 67.8255 -51.1882 70.7996 -944.676 ENERGY: 3106600 6385.9032 12248.4927 5025.2916 249.6192 -112935.7234 849.9699 1.5725 0.0000 34883.1912 -53291.6832 305.6248 -88174.8745 -53107.1211 307.2966 -12116.9501 -39.9803 454959.8241 -0.8160 -2.2594 SMD 3106700 -23.8129 -5.72583 -23.4939 0 0 -152.514 PRESSURE: 3106700 -11486.2 -165.972 218.167 -165.972 -11199.5 331.755 217.876 336.241 -13083.6 GPRESSURE: 3106700 795.5 79.2538 118.909 -132.783 820.146 63.5459 311.788 147.304 -445.539 PRESSAVG: 3106700 651.523 -51.662 -35.818 -51.662 405.133 84.7667 -32.8413 87.3765 -1128.43 GPRESSAVG: 3106700 648.13 -55.3079 -31.81 -56.622 415.437 87.8751 -30.4205 89.0355 -1125.23 ENERGY: 3106700 6401.0122 12119.0217 5002.6589 247.5134 -113491.2001 1252.9857 1.4143 0.0000 35167.7401 -53298.8539 308.1179 -88466.5940 -53113.4565 307.5274 -11923.0805 390.0358 455242.3607 -23.9252 -20.5543 SMD 3106800 -23.9238 -5.49354 -23.3787 0 0 -160.588 PRESSURE: 3106800 -10811.1 -356.158 -164.752 -356.158 -11515.5 212.387 -171.027 225.369 -12853 GPRESSURE: 3106800 1094.36 -165.858 -83.3462 -226.937 400.089 -10.4602 -312.975 -88.9182 -602.301 PRESSAVG: 3106800 735.84 -89.9509 -78.211 -89.9509 379.037 37.2205 -77.7897 48.2769 -1065.3 GPRESSAVG: 3106800 736.246 -92.0579 -75.2526 -96.443 380.838 29.5989 -67.8234 45.0794 -1067.61 ENERGY: 3106800 6288.8532 12307.2327 5030.0781 249.7724 -113231.9227 1200.4879 2.2534 0.0000 34956.9860 -53196.2588 306.2714 -88153.2449 -53008.8090 308.5013 -11726.5597 297.3816 454886.9477 16.5251 16.4915 SMD 3106900 -24.4886 -5.18811 -23.8622 0 0 -127.061 PRESSURE: 3106900 -11384.5 -63.1211 174.187 -63.1211 -11675 239.958 164.399 248.604 -13287.3 GPRESSURE: 3106900 872.875 -32.5144 168.846 -72.5677 524.399 115.489 180.845 88.2168 -1102.24 PRESSAVG: 3106900 775.583 -81.9131 -0.449944 -81.9131 441.444 86.403 -6.47335 98.1309 -1196.9 GPRESSAVG: 3106900 777.034 -72.6993 -11.9787 -79.0514 444.762 92.1651 -14.1294 96.8026 -1205.3 ENERGY: 3106900 6362.7291 12247.7773 4993.2714 244.9138 -113231.9731 1108.0173 3.5358 0.0000 35163.8765 -53107.8520 308.0840 -88271.7285 -52921.4423 308.0641 -12115.5966 98.3444 454655.3082 6.7075 5.4975 SMD 3107000 -24.6502 -5.51055 -23.1259 0 0 -178.293 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3107000 -11832.3 -169.158 -10.7325 -169.158 -11994.4 73.2703 -7.75983 71.0785 -13473.2 GPRESSURE: 3107000 434.22 -24.8474 -65.2405 -184.332 423.247 30.5953 -4.88577 103.822 -1318.86 PRESSAVG: 3107000 664.57 -50.2111 -86.7563 -50.2111 424.872 60.0616 -88.7026 62.9996 -1094.93 GPRESSAVG: 3107000 666.518 -66.9399 -77.4901 -37.5492 424.419 57.6384 -83.069 66.5493 -1097.52 TIMING: 3107000 CPU: 72285.5, 0.0233009/step Wall: 72285.5, 0.0233009/step, 18.7248 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3107000 6252.9007 12232.1149 4960.1790 238.6946 -113060.1268 1112.3873 3.1805 0.0000 35133.9805 -53126.6892 307.8221 -88260.6698 -52937.3585 308.1256 -12433.2946 -153.7967 456184.8773 -1.8291 -2.1956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3107000 WRITING COORDINATES TO DCD FILE AT STEP 3107000 WRITING COORDINATES TO RESTART FILE AT STEP 3107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3107000 FINISHED WRITING RESTART VELOCITIES SMD 3107100 -24.1743 -5.04177 -23.0973 0 0 -180.346 PRESSURE: 3107100 -12007.1 -214.101 -119.727 -214.101 -12196 -141.038 -121.486 -151.837 -13823.8 GPRESSURE: 3107100 168.122 -168.785 -115.065 -7.8364 -53.3695 114.991 -187.444 -57.6913 -1544.58 PRESSAVG: 3107100 688.532 -7.79467 -23.6124 -7.79467 429.118 31.3632 -24.075 24.7338 -1125.89 GPRESSAVG: 3107100 693.695 5.50447 -19.0254 -18.0245 424.09 27.3366 -28.9384 26.3282 -1113.38 ENERGY: 3107100 6361.5836 12276.8690 4983.8524 232.4473 -113021.7901 890.2551 2.5588 0.0000 35132.6774 -53141.5464 307.8107 -88274.2239 -52958.5003 308.4481 -12675.6194 -476.6083 456483.5344 -2.7480 1.4697 SMD 3107200 -23.7217 -4.77695 -22.9701 0 0 -189.257 PRESSURE: 3107200 -11399.7 191.378 129.087 191.378 -12130.7 210.759 125.153 206.747 -13285.1 GPRESSURE: 3107200 596.688 100.523 139.769 44.0582 383.434 429.532 142.175 181.382 -1107.71 PRESSAVG: 3107200 853.685 -76.9158 -61.4339 -76.9158 412.114 129.813 -65.7202 121.409 -1139.06 GPRESSAVG: 3107200 844.894 -77.0598 -65.9499 -80.7923 418.759 139.388 -67.8686 118.639 -1145.87 ENERGY: 3107200 6427.3721 12314.2310 4958.9990 248.7184 -113253.7783 1154.9970 3.2005 0.0000 35034.9060 -53111.3542 306.9541 -88146.2602 -52934.9507 309.1732 -12271.8431 -42.5304 456756.3830 42.2461 39.2602 SMD 3107300 -24.2913 -4.54043 -23.4625 0 0 -155.109 PRESSURE: 3107300 -11696.5 116.499 121.674 116.499 -11927.5 -140.591 122.199 -145.866 -13815.8 GPRESSURE: 3107300 694.409 173.778 147.234 51.3871 496.351 207.264 -57.2435 101.942 -1342.19 PRESSAVG: 3107300 722.566 -77.7914 7.68888 -77.7914 445.225 51.5492 1.91526 47.2709 -1203.14 GPRESSAVG: 3107300 716.665 -81.7232 4.9383 -71.1675 434.355 51.1429 -3.2724 45.9819 -1200.92 ENERGY: 3107300 6307.4232 12305.7511 5024.6474 234.8588 -113504.0512 1271.3813 2.9667 0.0000 35221.9680 -53135.0547 308.5930 -88357.0227 -52950.9694 308.7670 -12479.9541 -50.4762 456880.4991 -11.7817 -16.6334 SMD 3107400 -24.3271 -5.10761 -23.5492 0 0 -149.158 PRESSURE: 3107400 -11448 -8.18027 -9.89624 -8.18027 -11710.8 44.446 -7.81061 45.8375 -13689 GPRESSURE: 3107400 664.406 136.595 -26.4702 -65.1181 580.752 -116.301 -131.208 -21.7558 -1530.44 PRESSAVG: 3107400 684.886 23.1879 43.6188 23.1879 510.657 32.4472 42.3006 28.9605 -1182.9 GPRESSAVG: 3107400 684.917 21.1601 39.0881 21.5616 505.799 25.9203 52.6447 24.7718 -1180.04 ENERGY: 3107400 6385.6124 12338.9219 4973.3615 244.4339 -113155.8723 998.0917 3.5445 0.0000 35204.5384 -53007.3680 308.4403 -88211.9064 -52822.9559 309.0279 -12282.6075 -95.0951 456973.6427 4.2153 3.5600 SMD 3107500 -23.8614 -5.80371 -23.8286 0 0 -129.815 PRESSURE: 3107500 -10946.9 -153.269 -58.9142 -153.269 -11506.6 110 -59.2416 103.266 -13094.5 GPRESSURE: 3107500 874.943 -144.81 -277.698 -158.457 660.831 57.6029 -194.537 -30.7141 -1189.53 PRESSAVG: 3107500 712.837 -13.3795 -105.181 -13.3795 415.127 37.6743 -103.083 36.7437 -1122.2 GPRESSAVG: 3107500 720.537 -14.7477 -98.4463 -11.9785 416.787 31.8186 -115.422 41.3003 -1134.48 ENERGY: 3107500 6287.0301 12306.0428 4952.8856 252.4186 -113243.0355 1084.2736 2.8864 0.0000 35287.2434 -53070.2549 309.1649 -88357.4983 -52883.6305 309.4586 -11849.3419 115.4135 456554.9850 1.9218 0.9491 SMD 3107600 -23.2113 -6.11428 -24.5983 0 0 -76.4063 PRESSURE: 3107600 -10786.3 -171.194 163.905 -171.194 -11240.3 92.2339 153.69 90.6032 -12602.3 GPRESSURE: 3107600 1130.87 -65.7922 -69.6128 -152.256 809.647 -113.727 -35.0487 -36.6621 -596 PRESSAVG: 3107600 585.031 -108.494 -84.0651 -108.494 419.48 65.8564 -86.0697 61.2726 -1123.9 GPRESSAVG: 3107600 584.415 -104.974 -85.0076 -93.8595 421.472 76.2855 -72.8848 60.9087 -1113.13 ENERGY: 3107600 6333.4061 12213.9827 4967.7860 240.1447 -113419.8333 1257.4909 2.9437 0.0000 35409.1479 -52994.9312 310.2329 -88404.0792 -52812.7952 309.3343 -11542.9811 448.1730 456025.4139 -39.7965 -35.7484 SMD 3107700 -23.0238 -6.02825 -25.1738 0 0 -36.4924 PRESSURE: 3107700 -11543.7 -368.35 -44.6453 -368.35 -11304.7 131.919 -46.2045 141.199 -13250.8 GPRESSURE: 3107700 753.587 -66.1111 41.597 -275.972 469.647 56.8262 -222.303 73.5318 -1232.18 PRESSAVG: 3107700 583.114 -38.7142 -68.8591 -38.7142 429.69 15.2261 -76.1243 18.8326 -923.312 GPRESSAVG: 3107700 584.369 -30.7912 -61.9236 -56.6504 434.819 2.04431 -81.1456 25.1725 -921.243 ENERGY: 3107700 6405.6378 12293.5837 4943.9610 264.9324 -113095.4957 1020.2739 1.7486 0.0000 35162.5036 -53002.8548 308.0720 -88165.3585 -52818.1954 308.8376 -12033.0483 -2.9805 456527.1044 29.8307 32.6483 SMD 3107800 -22.9661 -6.22286 -25.0004 0 0 -48.6084 PRESSURE: 3107800 -11546.3 31.6941 -84.2191 31.6941 -11130.3 676.012 -84.5981 681.843 -12818.3 GPRESSURE: 3107800 990.779 99.1763 161.375 179.209 1192.7 366.55 43.089 344.259 -540.439 PRESSAVG: 3107800 645.324 -56.2233 -37.1154 -56.2233 342.569 129.532 -39.3306 135.125 -1005.36 GPRESSAVG: 3107800 647.734 -65.1995 -45.0508 -47.5157 339.82 137.923 -36.9162 124.413 -1007.42 ENERGY: 3107800 6349.7341 12194.9525 5004.8942 260.5333 -113694.0073 1502.1455 1.6253 0.0000 35470.4739 -52909.6485 310.7702 -88380.1224 -52718.5240 309.1944 -11831.6188 547.6804 453961.0576 -5.8237 -6.6225 SMD 3107900 -23.2403 -6.27239 -24.5347 0 0 -81.0343 PRESSURE: 3107900 -11839.3 -66.8464 189.64 -66.8464 -11986.2 423.931 196.336 425.477 -13347.6 GPRESSURE: 3107900 492.471 -102.814 119.206 -56.9243 377.929 307.763 86.4233 260.789 -1175.38 PRESSAVG: 3107900 581.277 -97.7267 113.957 -97.7267 551.734 94.3644 121.402 97.4477 -1179.02 GPRESSAVG: 3107900 581.531 -101.185 113.216 -103.879 554.269 98.0736 111.946 93.5486 -1182.72 ENERGY: 3107900 6445.3799 12306.7349 5027.0944 254.5437 -113221.2204 1079.1927 3.2229 0.0000 35272.5169 -52832.5350 309.0359 -88105.0519 -52644.5055 309.8829 -12391.0180 -101.6612 455679.6105 -15.3380 -15.6409 SMD 3108000 -23.8659 -5.85452 -24.6154 0 0 -75.4938 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3108000 -11842.5 158.08 -74.1605 158.08 -12402.2 56.1121 -64.7886 61.4957 -12970.7 GPRESSURE: 3108000 509.005 -33.7104 -147.238 -105.236 -32.5292 116.865 -138.722 -216.084 -850.092 PRESSAVG: 3108000 645.872 -26.913 -49.5976 -26.913 389.499 53.4649 -40.4305 57.6929 -1001.09 GPRESSAVG: 3108000 637.369 -27.7737 -54.1358 -32.1355 384.171 56.6253 -41.2421 62.8688 -993.469 TIMING: 3108000 CPU: 72308.8, 0.023308/step Wall: 72308.8, 0.023308/step, 18.7241 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3108000 6341.5708 12249.5212 5050.9156 254.2897 -113099.0362 1131.9491 3.7339 0.0000 35203.6799 -52863.3760 308.4327 -88067.0559 -52673.4178 309.7194 -12405.1353 -124.5387 455046.3234 11.4271 9.3570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3108000 WRITING COORDINATES TO DCD FILE AT STEP 3108000 WRITING COORDINATES TO RESTART FILE AT STEP 3108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3108000 FINISHED WRITING RESTART VELOCITIES SMD 3108100 -24.0661 -5.96234 -24.6619 0 0 -72.3375 PRESSURE: 3108100 -11324.2 -95.703 123.057 -95.703 -11913.3 383.543 123.154 385.403 -13267.3 GPRESSURE: 3108100 910.399 -69.6438 -40.0056 -218.287 227.35 173.603 -26.832 295.773 -1405.73 PRESSAVG: 3108100 681.404 -38.0185 -56.7222 -38.0185 353.633 102.019 -53.6593 105.307 -935.681 GPRESSAVG: 3108100 676.713 -27.8483 -49.4086 -31.572 348.657 96.2301 -44.8943 108.12 -948.991 ENERGY: 3108100 6432.3355 12270.0809 5043.2147 262.2241 -113071.0131 1036.1747 3.7087 0.0000 35115.6098 -52907.6648 307.6611 -88023.2746 -52723.3305 309.4755 -12168.2657 -89.3263 455826.5889 33.1191 25.4598 SMD 3108200 -24.2019 -5.99384 -24.6708 0 0 -71.7862 PRESSURE: 3108200 -11265.9 -88.9521 65.8472 -88.9521 -11723.2 275.513 65.5412 279.67 -12778.6 GPRESSURE: 3108200 1013.54 -211.898 -45.8306 -139.793 360.935 149.718 -6.45128 332.37 -792.978 PRESSAVG: 3108200 646.085 -85.1734 58.6592 -85.1734 341.695 109.237 61.0076 112.94 -1007.42 GPRESSAVG: 3108200 651.162 -86.0839 62.4718 -80.1655 352.712 113.507 53.0631 116.417 -1003.23 ENERGY: 3108200 6462.1051 12129.0371 5031.5572 234.7810 -113452.5593 1352.1474 2.4985 0.0000 35290.3129 -52950.1201 309.1918 -88240.4329 -52767.0170 309.4718 -11922.5571 193.8340 455602.1639 -6.5468 0.2145 LDB: ============= START OF LOAD BALANCING ============== 72357.8 LDB: ============== END OF LOAD BALANCING =============== 72357.9 SMD 3108300 -24.4287 -6.26058 -24.665 0 0 -72.2608 PRESSURE: 3108300 -11554.8 -250.823 169.489 -250.823 -11798 -175.303 173.588 -169.628 -12606.7 GPRESSURE: 3108300 561.613 -10.9449 213.253 -152.733 310.796 47.2428 99.9529 6.96675 -807.465 PRESSAVG: 3108300 626.593 -71.8317 200.098 -71.8317 421.676 -11.0694 200.344 -5.31164 -989.269 GPRESSAVG: 3108300 630.536 -73.1791 201.122 -73.5642 420.417 -17.2654 201.45 -10.7045 -989.487 ENERGY: 3108300 6306.3773 12201.7841 4979.8381 272.6372 -113215.4981 1269.1317 0.8380 0.0000 35183.1686 -53001.7231 308.2530 -88184.8916 -52820.5069 309.7502 -11986.4859 21.6481 456234.1989 19.6663 20.4887 LDB: ============= START OF LOAD BALANCING ============== 72360.2 LDB: TIME 72360.2 LOAD: AVG 1.54332 MAX 1.60094 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26178 LDB: TIME 72360.2 LOAD: AVG 1.54332 MAX 1.60094 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26178 LDB: ============== END OF LOAD BALANCING =============== 72360.2 SMD 3108400 -25.0345 -6.19964 -24.9214 0 0 -54.515 PRESSURE: 3108400 -11523.1 -438.384 -147.758 -438.384 -12098.2 -381.054 -133.916 -376.962 -12726.1 GPRESSURE: 3108400 616.767 -62.046 -72.2573 -191.196 219.872 -31.382 168.357 -218.307 -808.732 PRESSAVG: 3108400 646.041 -87.3383 98.5223 -87.3383 448.705 62.9979 108.519 66.2446 -1116.79 GPRESSAVG: 3108400 647.032 -98.4706 90.1947 -69.8732 456.002 60.3956 113.374 71.0077 -1116.44 ENERGY: 3108400 6379.5809 12159.3444 4997.8380 238.1588 -113400.1971 1278.8718 2.5113 0.0000 35419.2664 -52924.6256 310.3216 -88343.8920 -52736.1281 309.4063 -12115.7907 9.3021 456030.9697 -7.3490 -4.4678 SMD 3108500 -25.2811 -6.50989 -24.9145 0 0 -55.0623 PRESSURE: 3108500 -11688.8 -513.794 59.9572 -513.794 -11490.7 3.3336 85.1625 -0.907563 -12990 GPRESSURE: 3108500 400.78 -253.03 104.527 -357.455 663.632 78.8315 146.733 -18.7452 -1101.48 PRESSAVG: 3108500 571.556 -53.8317 124.604 -53.8317 498.229 10.6692 139.251 12.213 -1094.45 GPRESSAVG: 3108500 571.581 -51.9476 124.638 -65.4577 492.858 16.5777 139.264 12.061 -1089.31 ENERGY: 3108500 6413.8440 12249.5505 5002.4783 265.2008 -113210.5109 1106.8778 2.7918 0.0000 35292.6101 -52877.1576 309.2119 -88169.7677 -52699.2942 309.7679 -12056.5143 -12.3554 456150.3543 -8.2199 -8.2900 SMD 3108600 -25.1537 -6.59749 -25.0795 0 0 -43.6643 PRESSURE: 3108600 -12285.8 -32.6514 215.379 -32.6514 -12358.3 70.1033 244.793 69.6423 -13785.6 GPRESSURE: 3108600 121.103 -4.21609 70.7767 135.992 305.544 20.7836 246.428 55.8763 -1720.02 PRESSAVG: 3108600 607.476 -181.01 31.1805 -181.01 519.926 111.921 56.9111 107.511 -1110.75 GPRESSAVG: 3108600 611.381 -175.045 36.2187 -190.574 513.689 117.766 49.853 96.2363 -1110.58 ENERGY: 3108600 6417.9208 12095.0195 5061.0535 263.4636 -113091.8314 1112.7965 3.7580 0.0000 35189.6757 -52948.1438 308.3101 -88137.8196 -52763.5643 310.3374 -12809.9022 -431.1233 455464.6850 5.5511 4.8285 SMD 3108700 -24.9025 -6.55504 -25.139 0 0 -39.6017 PRESSURE: 3108700 -11399.4 -64.0097 65.0462 -64.0097 -12341.6 249.112 86.9778 242.761 -13110.2 GPRESSURE: 3108700 683.155 102.381 67.8624 75.1535 298.372 -33.505 185.278 -32.7393 -1167.45 PRESSAVG: 3108700 604.151 -14.8142 -12.9915 -14.8142 428.651 62.3897 14.9963 58.3654 -1136.93 GPRESSAVG: 3108700 596.013 -16.03 -10.1006 -20.543 434.654 48.2541 13.734 72.2993 -1140.21 ENERGY: 3108700 6364.6496 12283.7401 5034.2432 233.8553 -113083.7993 1011.1904 2.9142 0.0000 35165.4264 -52987.7801 308.0976 -88153.2064 -52805.9360 309.0867 -12283.7104 -61.9732 456489.1086 -34.7084 -36.5160 SMD 3108800 -24.5402 -6.65657 -25.2326 0 0 -33.1671 PRESSURE: 3108800 -12032.3 -93.4315 117.875 -93.4315 -11809 114.382 131.358 113.339 -13337.3 GPRESSURE: 3108800 486.385 -66.1648 -32.1196 75.0373 475.417 -33.1682 77.478 -56.5818 -1166.95 PRESSAVG: 3108800 410.155 -83.9379 -22.3968 -83.9379 507.201 156.809 -5.59164 153.225 -860.811 GPRESSAVG: 3108800 416.3 -77.8758 -22.6218 -76.129 500.448 159.967 3.60635 144.86 -862.916 ENERGY: 3108800 6403.7831 12046.9629 5014.7491 250.6512 -113229.7197 1240.2236 1.8074 0.0000 35299.4596 -52972.0828 309.2719 -88271.5424 -52789.9624 308.7744 -12392.8671 -68.3838 457200.7736 18.8483 17.9441 SMD 3108900 -24.2023 -6.60133 -25.3644 0 0 -24.0827 PRESSURE: 3108900 -11655.8 -32.3981 -83.901 -32.3981 -11904.2 649.096 -74.1205 642.607 -12564.8 GPRESSURE: 3108900 749.115 150.129 -23.3671 -62.6645 604.654 228.901 15.59 246.296 -485.381 PRESSAVG: 3108900 596.951 63.8433 69.2192 63.8433 431.91 137.075 77.675 133.831 -1063.19 GPRESSAVG: 3108900 603.738 61.2738 70.2411 69.9443 425.6 134.069 80.3045 135.798 -1059.08 ENERGY: 3108900 6429.7167 12161.4488 5027.0412 264.0126 -113791.1295 1485.0698 1.5612 0.0000 35441.8940 -52980.3852 310.5198 -88422.2792 -52792.9396 309.5677 -12041.5864 289.4628 455458.2308 -11.4444 -9.9139 SMD 3109000 -23.9317 -6.47909 -25.3472 0 0 -25.3465 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3109000 -10839.6 224.056 -376.519 224.056 -11834.3 204.668 -364.487 199.384 -13505 GPRESSURE: 3109000 1045.07 212.075 -170.996 274.943 299.431 18.0042 -77.1201 39.5434 -1403.8 PRESSAVG: 3109000 719.051 -55.6775 -41.3577 -55.6775 512.247 148.248 -27.2933 142.196 -1113.8 GPRESSAVG: 3109000 702.669 -63.4838 -50.8324 -67.9298 517.251 145.143 -23.7044 143.21 -1113.66 TIMING: 3109000 CPU: 72332, 0.0232685/step Wall: 72332, 0.0232685/step, 18.6859 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3109000 6330.1426 12264.8531 4944.8035 254.0517 -113043.5925 973.5572 2.2452 0.0000 35283.4059 -52990.5332 309.1313 -88273.9391 -52804.2506 309.8144 -12059.6234 -19.7661 456268.2222 39.1667 35.4188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3109000 WRITING COORDINATES TO DCD FILE AT STEP 3109000 WRITING COORDINATES TO RESTART FILE AT STEP 3109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3109000 FINISHED WRITING RESTART VELOCITIES SMD 3109100 -23.5779 -6.47498 -25.2562 0 0 -31.7409 PRESSURE: 3109100 -11306.4 -110.5 -149.998 -110.5 -11610.8 239.956 -139.482 234.067 -13069.5 GPRESSURE: 3109100 936.668 -133.237 72.7935 -47.2702 480.154 191.597 -33.3374 230.215 -861.957 PRESSAVG: 3109100 661.668 -47.0915 -78.1734 -47.0915 454.63 146.617 -67.2744 140.272 -1112.49 GPRESSAVG: 3109100 669.433 -37.6814 -65.3287 -44.417 460.769 148.341 -78.581 144.741 -1115.02 ENERGY: 3109100 6351.3824 12263.9704 4973.9166 243.8585 -113655.5434 1560.4567 2.3755 0.0000 35223.4683 -53036.1149 308.6061 -88259.5832 -52855.0556 309.4693 -11995.5420 184.9548 455477.3813 1.2696 5.0612 SMD 3109200 -23.3816 -6.64185 -25.1844 0 0 -36.7944 PRESSURE: 3109200 -11954 -193.419 169.334 -193.419 -11771.9 64.8743 184.963 59.6839 -14086.2 GPRESSURE: 3109200 486.871 73.043 198.154 -40.872 190.191 -5.70448 148.809 40.6043 -1938.08 PRESSAVG: 3109200 585.323 -99.138 52.0802 -99.138 528.082 148.665 69.0105 146.701 -1132.53 GPRESSAVG: 3109200 588.984 -96.0889 42.0275 -88.6776 529.975 147.462 74.2687 145.607 -1133.05 ENERGY: 3109200 6400.2067 12178.2461 4992.5090 251.3094 -113204.2097 1053.3291 4.3264 0.0000 35271.8132 -53052.4698 309.0297 -88324.2830 -52870.6089 309.1948 -12604.0349 -420.3403 455955.4701 -6.3733 -4.6986 SMD 3109300 -23.4773 -6.51338 -25.4365 0 0 -19.348 PRESSURE: 3109300 -11482.6 12.328 -83.5648 12.328 -10490.4 -54.4404 -71.7075 -62.7242 -13225.8 GPRESSURE: 3109300 976.927 114.328 78.1064 105.546 1127.84 204.209 -65.9496 152.85 -815.625 PRESSAVG: 3109300 622.694 -27.6152 69.4518 -27.6152 537.621 193.6 83.2254 183.564 -1238.06 GPRESSAVG: 3109300 620.747 -32.9513 74.4538 -38.128 534.037 208.254 74.8063 177.89 -1232.97 ENERGY: 3109300 6426.1435 12287.7298 5033.7908 248.4767 -113590.1636 1359.2534 2.9114 0.0000 35194.3471 -53037.5109 308.3510 -88231.8580 -52858.5870 309.5507 -11732.9517 429.7123 455356.3913 -25.9156 -26.0612 SMD 3109400 -23.6892 -6.2867 -25.2698 0 0 -31.0023 PRESSURE: 3109400 -11530.5 -81.2508 -119.065 -81.2508 -11989.8 87.5291 -113.325 78.6045 -13900.7 GPRESSURE: 3109400 670.789 81.0134 -107.449 -33.5028 -97.9359 209.827 -83.7215 120.033 -1594.56 PRESSAVG: 3109400 599.131 -9.33591 -24.3321 -9.33591 623.945 124.193 -17.8674 112.482 -1158.45 GPRESSAVG: 3109400 592.4 -15.5938 -30.6292 -9.92123 621.282 113.008 -15.222 118.286 -1163.61 ENERGY: 3109400 6402.5506 12151.4104 5021.4874 260.7392 -113275.8073 1119.3282 1.8462 0.0000 35290.1330 -53028.3124 309.1902 -88318.4453 -52838.9011 309.0117 -12473.6724 -340.5702 455983.1996 21.5417 16.6911 SMD 3109500 -23.4173 -5.89155 -24.5179 0 0 -83.3096 PRESSURE: 3109500 -11225.7 -321.105 4.51769 -321.105 -11624 41.2301 10.0483 30.3112 -12853.5 GPRESSURE: 3109500 691.901 -83.7059 -66.6694 -121.802 267.898 -116.059 54.494 -169.064 -646.339 PRESSAVG: 3109500 748.695 -36.7684 23.1271 -36.7684 500.713 197.566 28.3448 187.16 -1240.39 GPRESSAVG: 3109500 737.181 -35.1983 24.1862 -38.2388 504.597 192.756 44.6066 176.153 -1238.64 ENERGY: 3109500 6353.0260 12294.9849 5041.3845 239.6839 -113442.0143 1268.3807 2.2792 0.0000 35247.6050 -52994.6700 308.8176 -88242.2750 -52812.3900 309.6157 -11901.0588 104.4866 455601.5172 3.0077 1.0470 SMD 3109600 -23.6211 -5.22506 -24.3145 0 0 -97.5116 PRESSURE: 3109600 -11819.6 -298.366 -116.433 -298.366 -11558.1 54.5672 -113.52 53.9894 -13906.7 GPRESSURE: 3109600 485.131 -23.9558 -60.1265 -184.768 379.593 67.0861 -52.0875 -96.5172 -1503.66 PRESSAVG: 3109600 628.363 -88.5607 13.8908 -88.5607 386.621 159.29 16.9288 156.411 -990.396 GPRESSAVG: 3109600 647.261 -89.9357 18.3839 -77.4845 387.756 166.138 7.62503 161.809 -991.22 ENERGY: 3109600 6509.0673 12098.7509 5036.1332 229.6115 -113306.7290 1169.5954 1.7477 0.0000 35308.1350 -52953.6880 309.3479 -88261.8230 -52765.6274 309.4460 -12428.1377 -212.9783 457107.2121 8.1961 14.5992 SMD 3109700 -23.9917 -5.28663 -23.7443 0 0 -137.201 PRESSURE: 3109700 -11686.7 -162.624 -277.431 -162.624 -11688.7 42.9368 -257.695 47.2745 -13820.7 GPRESSURE: 3109700 568.364 -245.479 -288.228 -181.676 386.753 106.847 -183.354 93.6853 -1485.44 PRESSAVG: 3109700 676.342 -49.5103 -40.6732 -49.5103 380.606 134.204 -33.8735 134.886 -1123.52 GPRESSAVG: 3109700 676.472 -54.2486 -44.7229 -53.9151 383.716 144.857 -27.3431 132.11 -1119.35 ENERGY: 3109700 6452.0541 12223.9868 5008.0397 250.9588 -113314.2268 1131.1257 2.2396 0.0000 35249.8293 -52995.9929 308.8371 -88245.8222 -52813.8172 309.3187 -12398.7134 -176.7732 456936.2649 -22.1893 -19.7195 SMD 3109800 -23.9374 -5.09241 -23.7639 0 0 -135.911 PRESSURE: 3109800 -11759.5 175.826 -140.531 175.826 -11356 169.828 -132.513 176.387 -13649.8 GPRESSURE: 3109800 740.329 -35.325 9.33443 -72.5063 685.21 234.487 -45.044 327.255 -1417.2 PRESSAVG: 3109800 721.102 -76.4452 -97.4926 -76.4452 447.208 153.298 -85.2093 155.15 -1180.76 GPRESSAVG: 3109800 716.478 -79.4673 -90.0902 -75.8142 441.01 140.669 -89.2944 161.42 -1179.65 ENERGY: 3109800 6400.7916 12186.9476 5046.6660 245.1036 -113265.9084 1045.4720 2.3490 0.0000 35332.6724 -53005.9062 309.5629 -88338.5786 -52814.4445 309.2605 -12255.1022 2.7806 456473.6494 -4.1514 -7.3884 SMD 3109900 -23.5924 -5.50292 -24.2215 0 0 -104.187 PRESSURE: 3109900 -12102.8 98.1173 -269.545 98.1173 -11991.1 138.571 -259.63 145.207 -13034.8 GPRESSURE: 3109900 332.032 171.296 -177.146 -12.3559 288.011 142.724 -75.9928 -29.7037 -1096.8 PRESSAVG: 3109900 686.131 -5.70996 -74.2779 -5.70996 542.287 45.157 -65.8156 53.3685 -1175.93 GPRESSAVG: 3109900 684.882 -2.15055 -74.8336 -14.1751 548.074 43.2348 -60.7116 60.3147 -1181.55 ENERGY: 3109900 6445.4444 12262.1784 4984.3243 244.0283 -113618.3851 1228.6772 1.7444 0.0000 35410.9801 -53041.0079 310.2490 -88451.9880 -52852.6689 309.9775 -12376.2162 -158.9198 456043.5763 17.4978 17.1355 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3110000 -23.3243 -5.86281 -24.5411 0 0 -82.0479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3110000 -10820.7 79.6491 -387.979 79.6491 -11306.9 287.521 -378.831 293.252 -12659.7 GPRESSURE: 3110000 1113.37 -127.677 -117.87 -120.522 834.201 110.266 -156.791 103.084 -725.605 PRESSAVG: 3110000 738.876 -44.347 3.34 -44.347 501.922 106.865 15.0662 116.472 -1227.23 GPRESSAVG: 3110000 742.592 -45.6684 -4.42782 -43.1675 492.799 111.718 22.9829 109.368 -1226.85 TIMING: 3110000 CPU: 72355.3, 0.0232663/step Wall: 72355.3, 0.0232663/step, 18.6777 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110000 6327.2886 12254.4375 4983.9406 255.2052 -113470.0301 1205.1832 2.8549 0.0000 35441.3945 -52999.7257 310.5155 -88441.1201 -52806.2802 309.2164 -11595.7955 407.3227 456521.3604 4.5225 2.8466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3110000 WRITING COORDINATES TO DCD FILE AT STEP 3110000 WRITING COORDINATES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART VELOCITIES SMD 3110100 -23.076 -5.74033 -24.9881 0 0 -51.0585 PRESSURE: 3110100 -11467 -14.696 -21.2552 -14.696 -12417.3 77.1329 -12.5195 93.9164 -13158 GPRESSURE: 3110100 531.954 -230.201 -21.9024 -67.5573 20.1673 131.653 -103.472 73.5896 -908.946 PRESSAVG: 3110100 656.856 -146.488 -70.0638 -146.488 479.588 51.2635 -62.8099 61.1545 -1245.13 GPRESSAVG: 3110100 650.376 -147.17 -69.0448 -133.702 482.49 56.0801 -70.0572 57.3898 -1238.05 ENERGY: 3110100 6344.3090 12368.1184 5094.8408 275.5411 -113299.4076 1096.8740 2.1992 0.0000 35086.3192 -53031.2060 307.4045 -88117.5252 -52841.6587 309.4500 -12347.4402 -118.9417 455512.8039 -36.2283 -35.0608 SMD 3110200 -23.2271 -5.7825 -24.8311 0 0 -62.0359 PRESSURE: 3110200 -11215.6 271.239 -299.103 271.239 -11344.1 -17.4455 -303.782 -3.77535 -12990.8 GPRESSURE: 3110200 927.994 78.7148 -86.185 71.1056 754.277 69.6685 -38.0294 130.919 -1128.39 PRESSAVG: 3110200 652.009 -178.565 -132.683 -178.565 519.756 23.0017 -128.504 35.7116 -1143.15 GPRESSAVG: 3110200 664.061 -163.02 -139.849 -189.174 515.876 23.0313 -134.122 43.6723 -1150.13 ENERGY: 3110200 6406.2125 12122.3537 5000.1831 254.2943 -113475.1925 1312.4371 1.2975 0.0000 35302.2486 -53076.1656 309.2963 -88378.4143 -52888.0902 309.0355 -11850.1809 184.6281 456371.6452 9.5379 9.9350 SMD 3110300 -23.3067 -5.64716 -24.5041 0 0 -84.8295 PRESSURE: 3110300 -11381.5 -168.005 -253.294 -168.005 -11009.9 103.175 -252.771 109.836 -13078.9 GPRESSURE: 3110300 730.038 -116.12 -82.3311 -138.681 830.381 269.857 105.416 60.6699 -1050.82 PRESSAVG: 3110300 782.244 -87.7101 -74.8207 -87.7101 436.155 142.531 -74.6722 152.548 -1301.68 GPRESSAVG: 3110300 782.373 -94.0531 -64.2263 -76.4991 437.101 140.201 -69.1337 139.116 -1296.26 ENERGY: 3110300 6277.9599 12056.8758 4950.6689 224.0070 -113703.2435 1529.2124 1.6853 0.0000 35494.3402 -53168.4941 310.9793 -88662.8343 -52972.9187 309.2052 -11823.4487 169.8665 456520.6270 -27.7594 -25.5966 SMD 3110400 -23.5743 -5.35141 -24.3218 0 0 -97.5656 PRESSURE: 3110400 -11906.6 -266.018 163.126 -266.018 -12005.8 53.8676 178.074 58.152 -13556.1 GPRESSURE: 3110400 470.84 -124.25 -105.563 -115.23 96.0781 240.144 128.38 210.122 -1384.4 PRESSAVG: 3110400 642.051 -157.886 -29.7576 -157.886 554.855 56.8519 -22.7299 61.425 -1207.9 GPRESSAVG: 3110400 642.88 -162.002 -24.9808 -159.346 556.903 47.7296 -27.9389 69.7259 -1204.78 ENERGY: 3110400 6430.4336 12140.4653 5041.0406 253.2868 -113487.8127 1144.5076 2.3434 0.0000 35330.3034 -53145.4318 309.5421 -88475.7353 -52956.9418 309.4346 -12489.5015 -272.4944 457238.7773 -3.6659 -1.6647 SMD 3110500 -23.8255 -5.58928 -24.2822 0 0 -100.384 PRESSURE: 3110500 -11768.2 -140.499 -38.5228 -140.499 -11551 65.0406 -24.572 57.6793 -13304.1 GPRESSURE: 3110500 619.632 -164.131 104.837 207.95 734.586 42.9776 155.312 127.482 -1192.08 PRESSAVG: 3110500 722.749 -123.099 -50.4164 -123.099 478.685 130.307 -35.799 126.231 -1235.41 GPRESSAVG: 3110500 719.634 -132.712 -61.827 -127.372 477.627 131.169 -33.8238 117.997 -1234.01 ENERGY: 3110500 6460.8325 12171.6752 4997.5866 243.9176 -113356.5097 1142.8549 2.8193 0.0000 35304.0700 -53032.7534 309.3123 -88336.8234 -52852.4551 309.8574 -12207.7603 54.0476 456767.8330 -11.3250 -12.2493 SMD 3110600 -23.7163 -5.44249 -24.1987 0 0 -106.253 PRESSURE: 3110600 -12254.3 -25.921 -356.999 -25.921 -12395.7 64.8858 -349.376 53.6613 -13744 GPRESSURE: 3110600 161.086 53.925 -227.598 75.087 182.918 171.107 -82.2523 59.5852 -1600.84 PRESSAVG: 3110600 765.573 -0.273637 -50.196 -0.273637 486.057 139.908 -41.0399 133.83 -1247.45 GPRESSAVG: 3110600 760.429 12.6718 -39.7775 -7.74543 488.055 151.436 -41.9087 134.473 -1255.3 ENERGY: 3110600 6494.8486 12220.2393 5025.4908 251.6592 -113260.8332 1093.4631 2.8000 0.0000 35097.7367 -53074.5955 307.5045 -88172.3322 -52896.5299 308.7404 -12797.9884 -418.9451 456722.8013 1.3935 -2.2708 SMD 3110700 -23.8835 -5.44469 -24.1809 0 0 -107.557 PRESSURE: 3110700 -11311.3 -291.965 -292.403 -291.965 -11552 -27.9027 -283.628 -41.3138 -13519.6 GPRESSURE: 3110700 843.078 -221.293 164.996 -210.014 522.441 46.1347 -138.174 89.6576 -988.506 PRESSAVG: 3110700 738.577 -126.996 -55.8978 -126.996 511.423 124.391 -46.6476 109.342 -1213.29 GPRESSAVG: 3110700 733.655 -124.263 -51.5304 -127.19 512.176 124.666 -44.542 115.94 -1216.36 ENERGY: 3110700 6453.7672 12245.3392 5077.3480 255.6979 -113222.4346 1308.8960 3.8570 0.0000 34880.6199 -52996.9095 305.6023 -87877.5294 -52811.3222 308.3709 -12127.6597 125.6708 456268.8091 12.2365 9.8254 SMD 3110800 -23.971 -5.57978 -23.8726 0 0 -129.05 PRESSURE: 3110800 -11167.8 -198.834 230.817 -198.834 -11619.5 15.0277 249.261 -4.38934 -13723.7 GPRESSURE: 3110800 876.138 -108.665 304.235 -124.35 702.857 132.327 317.801 -9.2652 -1475.51 PRESSAVG: 3110800 731.073 -156.044 7.91552 -156.044 511.481 73.7572 22.3627 52.7358 -1262.69 GPRESSAVG: 3110800 731.287 -160.705 -8.14273 -160.942 509.876 61.1147 19.0757 59.1194 -1265.69 ENERGY: 3110800 6395.1055 12247.5159 5030.7299 256.6388 -113452.3834 1333.2497 2.9059 0.0000 35145.6764 -53040.5612 307.9246 -88186.2376 -52856.1942 308.7082 -12170.3396 34.4951 456879.7047 -6.7133 -8.1746 SMD 3110900 -24.0073 -5.13857 -23.6915 0 0 -141.701 PRESSURE: 3110900 -11105.7 -315.041 -117.98 -315.041 -11187.6 75.2463 -104.151 63.0412 -13796.6 GPRESSURE: 3110900 813.992 -59.3765 -129.917 80.8623 720.24 132.207 -129.605 71.9649 -1539.99 PRESSAVG: 3110900 758.498 -216.891 12.876 -216.891 579.216 -1.99294 28.5163 -16.4317 -1345.96 GPRESSAVG: 3110900 762.905 -222.773 15.863 -206.397 570.563 4.35545 28.9055 -16.3339 -1346.14 ENERGY: 3110900 6436.6068 12337.5557 5084.5710 251.2354 -113401.5353 1167.3337 3.1706 0.0000 35020.5137 -53100.5484 306.8280 -88121.0621 -52917.2600 308.6811 -12029.9753 -1.9203 456821.0870 -2.7477 -4.2240 SMD 3111000 -24.2664 -4.84019 -23.5377 0 0 -152.457 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3111000 -11234.2 -483.04 -78.6942 -483.04 -11039.1 210.127 -69.7677 206.403 -13043.2 GPRESSURE: 3111000 854.684 -287.806 -0.862518 -65.6023 786.967 191.689 -13.9201 240.209 -1076.94 PRESSAVG: 3111000 725.223 -160.49 -26.7031 -160.49 561.263 55.703 -15.924 44.9798 -1323.41 GPRESSAVG: 3111000 728.796 -156.961 -19.1515 -158.079 570.459 51.7024 -12.1434 44.5886 -1313.67 TIMING: 3111000 CPU: 72378.6, 0.023302/step Wall: 72378.6, 0.023302/step, 18.6999 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3111000 6385.3054 12156.5382 5042.4288 259.8353 -113142.3388 956.4837 4.4874 0.0000 35206.7984 -53130.4616 308.4601 -88337.2600 -52949.9836 308.8562 -11772.1670 188.2369 455742.7658 -12.3072 -4.8037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3111000 WRITING COORDINATES TO DCD FILE AT STEP 3111000 WRITING COORDINATES TO RESTART FILE AT STEP 3111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3111000 FINISHED WRITING RESTART VELOCITIES SMD 3111100 -24.1959 -4.93718 -23.8865 0 0 -128.292 PRESSURE: 3111100 -11064.6 51.762 -97.8693 51.762 -11736.7 101.463 -89.6613 98.6183 -13345.2 GPRESSURE: 3111100 1042.48 -140.47 52.4818 -56.3565 316.905 69.7361 130.918 247.53 -1535.1 PRESSAVG: 3111100 864.187 -208.6 -50.1331 -208.6 549.822 -6.96537 -39.8261 -9.15557 -1372.7 GPRESSAVG: 3111100 871.222 -207.017 -53.5593 -215.068 548.182 5.35161 -44.2694 -13.4324 -1381.7 ENERGY: 3111100 6388.4913 12254.3183 5043.8819 250.7470 -113267.5441 1000.2640 3.8491 0.0000 35182.8170 -53143.1755 308.2500 -88325.9925 -52950.4356 308.8739 -12048.8233 -58.5721 456265.7485 13.7680 12.5689 SMD 3111200 -24.1031 -5.37347 -23.7578 0 0 -137.302 PRESSURE: 3111200 -11246.1 62.5472 -486.049 62.5472 -11155.8 159.039 -481.543 154.994 -13753.5 GPRESSURE: 3111200 714.511 -62.7132 -303.923 24.2558 859.498 201.124 -166.498 131.888 -1576.36 PRESSAVG: 3111200 839.599 -84.0676 -46.6698 -84.0676 595.541 7.09383 -39.9355 0.431433 -1442.1 GPRESSAVG: 3111200 829.662 -93.4764 -38.7414 -74.242 597.752 3.15228 -32.5852 9.25479 -1436.97 ENERGY: 3111200 6401.5132 12211.5598 5044.4576 250.3324 -113263.4796 1002.0957 2.9595 0.0000 35225.9686 -53124.5929 308.6280 -88350.5614 -52931.8318 308.5630 -12051.8199 -0.7837 455895.9117 -2.3209 -3.1863 SMD 3111300 -23.7951 -5.64642 -23.5973 0 0 -148.526 PRESSURE: 3111300 -11848.1 -31.358 -294.31 -31.358 -11674.7 197.897 -281.588 198.382 -13885.3 GPRESSURE: 3111300 300.94 -92.6244 -153.103 -144.302 270.639 340.705 -28.5176 139.162 -1830.6 PRESSAVG: 3111300 810.177 -127.05 -48.3988 -127.05 577.103 134.616 -41.5065 133.021 -1308.52 GPRESSAVG: 3111300 810.116 -117.292 -58.6276 -120.794 579.7 130.353 -49.0418 129.209 -1304.98 ENERGY: 3111300 6449.6352 12332.9604 5044.8598 252.0783 -112862.8874 605.8607 2.3016 0.0000 35118.9209 -53056.2705 307.6901 -88175.1914 -52875.6064 309.4200 -12469.3808 -419.6750 457427.5593 26.2525 28.2782 SMD 3111400 -23.8465 -5.77449 -23.8622 0 0 -130.191 PRESSURE: 3111400 -11652 259.488 -513.724 259.488 -11841.9 215.115 -520.197 204.49 -13567.1 GPRESSURE: 3111400 652.267 146.375 -267.531 205.765 223.446 158.74 -260.504 164.806 -1373.62 PRESSAVG: 3111400 664.513 -20.3094 -129.206 -20.3094 621.5 85.3826 -128.011 79.9346 -1348.92 GPRESSAVG: 3111400 665.39 -22.9994 -128.911 -23.8244 612.927 89.8479 -127.159 70.2801 -1347.96 ENERGY: 3111400 6373.5403 12198.0013 5036.1522 230.7224 -113348.4419 1206.5100 2.5915 0.0000 35235.4268 -53065.4973 308.7109 -88300.9241 -52875.5296 308.9625 -12353.6509 -165.9700 456975.4261 -20.9680 -23.2130 SMD 3111500 -24.08 -5.75148 -23.9066 0 0 -127.171 PRESSURE: 3111500 -11639.9 -581.585 -149.42 -581.585 -11714.4 411.768 -151.967 404.466 -14113.9 GPRESSURE: 3111500 737.869 -293.562 -121.527 -415.815 489.458 313.493 107.718 210.128 -1883.71 PRESSAVG: 3111500 726.432 -138.356 -140.61 -138.356 485.891 165.785 -144.294 160.22 -1150.36 GPRESSAVG: 3111500 724.31 -131.977 -134.289 -144.515 493.392 172.214 -145.419 170.45 -1157.65 ENERGY: 3111500 6414.6031 12311.7283 5073.4566 247.8965 -113445.9972 1094.9003 2.5412 0.0000 35361.4349 -52939.4364 309.8149 -88300.8713 -52748.4715 310.0154 -12489.4306 -218.7937 456570.7487 20.6528 20.0161 SMD 3111600 -24.1493 -5.78656 -23.8273 0 0 -132.757 PRESSURE: 3111600 -11500.8 -284.256 84.9888 -284.256 -11675 65.5361 79.6775 48.3571 -13355.4 GPRESSURE: 3111600 906.297 -127.045 -120.053 -73.9645 368.815 149.356 115.864 -43.0435 -1137.5 PRESSAVG: 3111600 698.082 -157.216 -47.2325 -157.216 579.659 164.531 -50.3082 150.344 -1280.1 GPRESSAVG: 3111600 697.7 -159.529 -51.2778 -157.797 577.991 169.5 -48.2859 138.906 -1275.63 ENERGY: 3111600 6417.6300 12238.2857 5045.5931 234.0658 -113488.3319 1252.2279 3.5995 0.0000 35287.8109 -53009.1189 309.1699 -88296.9298 -52826.3045 310.0831 -12177.0660 45.8722 455523.2393 -0.7875 0.0194 SMD 3111700 -24.1568 -5.67364 -23.667 0 0 -143.963 PRESSURE: 3111700 -11779.5 105.788 105.12 105.788 -11982.3 311.824 109.132 285.889 -13722.5 GPRESSURE: 3111700 584.471 -37.0254 19.4767 -117.996 423.36 198.897 -35.3174 270.354 -1413.04 PRESSAVG: 3111700 585.604 -47.5287 -147.947 -47.5287 634.98 133.934 -150.538 111.396 -1169.33 GPRESSAVG: 3111700 584.43 -51.87 -148.376 -51.1206 639.189 126.685 -157.989 112.975 -1168.74 ENERGY: 3111700 6220.5507 12099.1142 5060.5181 266.3244 -113363.2348 1161.3516 4.4670 0.0000 35411.7743 -53139.1344 310.2559 -88550.9087 -52951.2215 309.7873 -12494.7524 -135.0700 455765.8857 17.0832 18.2930 SMD 3111800 -24.4054 -5.44262 -23.8839 0 0 -128.963 PRESSURE: 3111800 -11085.7 375.117 321.479 375.117 -12071.1 591.171 330.389 566.041 -12711 GPRESSURE: 3111800 1183.69 71.0424 175.534 110.978 627.572 414.012 305.507 191.863 -681.779 PRESSAVG: 3111800 773.236 13.927 65.3666 13.927 486.065 126.455 69.1531 101.939 -1224.92 GPRESSAVG: 3111800 776.73 2.89404 67.5249 24.6691 481.918 115.427 70.3379 106.819 -1233.65 ENERGY: 3111800 6340.5112 12240.9141 5144.2759 244.1138 -113461.1598 1256.9410 2.4097 0.0000 35226.1042 -53005.8900 308.6292 -88231.9942 -52820.6330 308.5950 -11955.9421 376.4959 455444.1406 11.4599 8.3329 SMD 3111900 -24.413 -5.36849 -23.9384 0 0 -125.245 PRESSURE: 3111900 -11316.7 324.706 -56.0277 324.706 -12061.6 525.071 -60.984 511.994 -13328.7 GPRESSURE: 3111900 512.314 31.6102 -212.296 15.8687 297.945 232.177 -102.354 149.626 -1210.87 PRESSAVG: 3111900 693.733 21.3694 -69.9755 21.3694 448.416 153.659 -63.7672 134.784 -1194.84 GPRESSAVG: 3111900 691.18 34.009 -72.5199 5.12489 439.82 163.287 -43.79 131.496 -1192.02 ENERGY: 3111900 6333.5926 12205.5767 5019.5156 236.7374 -113275.9216 1120.0869 2.4976 0.0000 35333.3050 -53024.6098 309.5684 -88357.9148 -52840.1260 309.2473 -12235.6809 -133.5363 454733.9880 -17.5632 -20.3395 SMD 3112000 -24.3832 -5.74011 -23.8149 0 0 -133.893 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3112000 -10838.1 30.791 262.298 30.791 -10952.2 85.7578 244.288 71.3294 -12297.8 GPRESSURE: 3112000 997.226 -47.4996 56.3197 -98.5135 1194.52 -40.1426 20.9577 -84.9761 -496.411 PRESSAVG: 3112000 717.803 -42.9186 23.436 -42.9186 494.26 177.397 12.7667 167.754 -1197.49 GPRESSAVG: 3112000 716.776 -44.4621 26.0059 -29.2622 497.993 180.883 -12.4785 168.483 -1194.26 TIMING: 3112000 CPU: 72401.9, 0.0232606/step Wall: 72401.9, 0.0232606/step, 18.6601 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3112000 6298.6327 12232.1058 5022.9393 241.4762 -113531.6946 1428.9809 4.0763 0.0000 35281.7596 -53021.7238 309.1168 -88303.4834 -52841.0773 309.1520 -11362.7131 565.1106 454426.4955 4.8565 6.8349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3112000 WRITING COORDINATES TO DCD FILE AT STEP 3112000 WRITING COORDINATES TO RESTART FILE AT STEP 3112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3112000 FINISHED WRITING RESTART VELOCITIES SMD 3112100 -23.8104 -5.88936 -24.199 0 0 -107.272 PRESSURE: 3112100 -11151.1 74.3692 33.9687 74.3692 -12266.3 314.898 22.5536 312.166 -13574.6 GPRESSURE: 3112100 833.563 186.301 101.574 55.128 188.127 236.345 7.31876 -8.07137 -1571.37 PRESSAVG: 3112100 747.112 -60.8689 -33.6647 -60.8689 474.535 235.216 -48.147 228.341 -1220.8 GPRESSAVG: 3112100 752.897 -58.0417 -29.6287 -58.5119 478.81 224.951 -45.6363 232.292 -1221.5 ENERGY: 3112100 6426.3466 12310.3514 4974.6955 249.8868 -113549.0519 1238.6304 1.6919 0.0000 35436.6490 -52910.8002 310.4739 -88347.4492 -52720.0219 310.2277 -12330.6791 -183.2281 456026.2979 0.2820 3.4018 SMD 3112200 -23.248 -5.74933 -23.9434 0 0 -125.103 PRESSURE: 3112200 -11184.6 -153.536 -166.137 -153.536 -11930.5 142.367 -175.612 134.758 -13152.4 GPRESSURE: 3112200 938.932 -357.905 -144.066 63.5311 307.852 47.974 -239.982 -129.443 -1015.97 PRESSAVG: 3112200 765.916 -54.1907 22.5538 -54.1907 465.888 168.871 13.4771 163.049 -1185.69 GPRESSAVG: 3112200 766.313 -54.6709 11.7131 -58.7609 472.645 176.926 15.4236 162.641 -1178.65 ENERGY: 3112200 6475.3942 12247.1876 5038.8147 239.9028 -113168.4496 1144.7188 2.0939 0.0000 35068.5523 -52951.7852 307.2488 -88020.3374 -52776.5879 309.2709 -12089.1484 76.9384 456463.9435 15.3720 20.1038 LDB: ============= START OF LOAD BALANCING ============== 72451 LDB: ============== END OF LOAD BALANCING =============== 72451 SMD 3112300 -22.9814 -5.56891 -23.93 0 0 -126.106 PRESSURE: 3112300 -11560.7 151.95 -6.52222 151.95 -12184.2 348.441 -18.6877 341.794 -13716.8 GPRESSURE: 3112300 477.296 -3.4181 -81.4946 188.364 415.936 -189.223 -104.755 274.91 -1377.42 PRESSAVG: 3112300 883.222 -13.8665 -128.57 -13.8665 291.428 166.509 -137.992 160.256 -1298.57 GPRESSAVG: 3112300 887.33 -8.96555 -125.695 -24.0522 291.02 159.134 -138.407 163.31 -1301.5 ENERGY: 3112300 6371.1102 12251.3128 5024.1513 242.7126 -113111.1333 1024.4163 2.0291 0.0000 35270.8772 -52924.5239 309.0215 -88195.4011 -52740.6213 309.6637 -12487.2185 -161.3960 456386.6606 -41.3065 -41.0512 LDB: ============= START OF LOAD BALANCING ============== 72453.3 LDB: TIME 72453.3 LOAD: AVG 1.54059 MAX 1.5884 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25722 LDB: TIME 72453.3 LOAD: AVG 1.54059 MAX 1.5884 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25722 LDB: ============== END OF LOAD BALANCING =============== 72453.3 SMD 3112400 -23.0603 -5.63127 -23.6668 0 0 -144.464 PRESSURE: 3112400 -11574.2 131.806 134.821 131.806 -12186.9 92.5645 134.59 86.2077 -13918.6 GPRESSURE: 3112400 660.514 172.873 9.63011 161.452 252.103 133.592 -255.053 145.713 -1600.67 PRESSAVG: 3112400 826.026 120.17 2.89635 120.17 403.087 53.8199 -6.43229 47.4227 -1225.71 GPRESSAVG: 3112400 824.61 114.637 6.03809 132.922 395.146 53.5235 -0.74373 50.5354 -1230.08 ENERGY: 3112400 6397.8704 12491.6277 4991.6152 238.4814 -113118.6948 1055.4577 2.4783 0.0000 35034.1028 -52907.0613 306.9470 -87941.1641 -52718.9950 309.0929 -12559.9064 -229.3500 456372.5249 1.1347 -3.4409 SMD 3112500 -23.0561 -5.94569 -23.7008 0 0 -142.168 PRESSURE: 3112500 -11807.1 -155.631 203.957 -155.631 -11966.9 219.875 210.214 216.04 -13324.4 GPRESSURE: 3112500 679.607 -338.586 -64.2757 -274.86 736.521 286.416 -52.9952 178.603 -1116.13 PRESSAVG: 3112500 720.404 -73.9315 -89.4239 -73.9315 527.87 43.9025 -85.3281 38.3341 -1227.68 GPRESSAVG: 3112500 718.154 -75.8662 -94.7655 -77.6761 525.764 54.6207 -82.0107 33.1906 -1228.8 ENERGY: 3112500 6433.3312 12458.1659 5037.6457 236.6951 -113331.6601 1158.4311 2.2124 0.0000 35088.0565 -52917.1222 307.4197 -88005.1787 -52742.0794 308.8708 -12366.1346 100.0002 456317.4133 6.8653 5.0405 SMD 3112600 -23.0566 -6.18959 -23.9802 0 0 -122.824 PRESSURE: 3112600 -11830 70.709 130.066 70.709 -12187 419.288 130.284 410.911 -13830.9 GPRESSURE: 3112600 323.483 97.7843 79.5118 24.7869 142.626 408.344 12.076 367.811 -1922.55 PRESSAVG: 3112600 751.982 -19.032 -20.4498 -19.032 432.733 153.781 -16.7888 147.453 -1196.91 GPRESSAVG: 3112600 745.512 -21.4717 -19.3961 -22.2477 430.948 150.802 -28.4809 145.528 -1203.08 ENERGY: 3112600 6474.3009 12280.0651 5034.7045 238.7320 -113226.8744 1006.8732 1.1346 0.0000 35229.3459 -52961.7182 308.6576 -88191.0641 -52776.2964 309.4180 -12615.9537 -485.4814 455789.5987 -4.0664 -8.8728 SMD 3112700 -23.3216 -6.11836 -24.1932 0 0 -108.098 PRESSURE: 3112700 -10820.8 74.6761 64.4538 74.6761 -11831.3 359.37 69.0352 345.983 -12567.5 GPRESSURE: 3112700 1008.65 176.046 -48.3813 133.875 474.555 112.205 113.343 255.689 -732.099 PRESSAVG: 3112700 647.858 -68.7753 -29.0412 -68.7753 454.83 86.1682 -29.1231 75.1376 -1161.81 GPRESSAVG: 3112700 656.361 -59.0339 -27.1502 -68.8942 459.019 87.5849 -25.7744 76.0671 -1164.33 ENERGY: 3112700 6361.0335 12289.2458 4999.0043 243.0239 -113388.8725 1300.9875 2.3413 0.0000 35175.7050 -53017.5312 308.1876 -88193.2362 -52835.7144 309.5780 -11739.8868 250.3705 455326.1684 -19.7067 -16.3164 SMD 3112800 -23.3272 -6.18632 -24.0322 0 0 -119.349 PRESSURE: 3112800 -11075.5 -61.2381 -161.732 -61.2381 -12440.3 -199.905 -170.213 -206.36 -13133 GPRESSURE: 3112800 1164.24 36.933 -158.905 -73.1244 -92.4636 -197.678 -197.539 56.1419 -1063.39 PRESSAVG: 3112800 793.369 -90.0953 -38.3334 -90.0953 332.327 23.4685 -35.0783 13.5456 -1071.28 GPRESSAVG: 3112800 793.392 -92.1361 -28.525 -94.4453 344.995 24.8181 -38.4094 16.2066 -1068.36 ENERGY: 3112800 6456.1897 12169.7482 4990.2582 256.2980 -113224.7612 1225.2185 2.8788 0.0000 35041.6402 -53082.5296 307.0131 -88124.1697 -52898.8501 309.4562 -12216.2528 2.7925 455799.2943 18.1390 23.3418 SMD 3112900 -23.3153 -6.19769 -23.7818 0 0 -136.818 PRESSURE: 3112900 -12076.9 -229.048 -121.273 -229.048 -12336.1 22.024 -118.864 16.8357 -12724.4 GPRESSURE: 3112900 520.939 -153.625 -175.951 -48.431 239.864 167.914 -96.4657 7.92634 -884.192 PRESSAVG: 3112900 714.182 -82.3551 -45.6407 -82.3551 238.774 27.8925 -52.8138 21.1271 -1074.33 GPRESSAVG: 3112900 722.538 -89.8943 -53.1806 -78.3605 233.104 22.2004 -50.7792 16.5907 -1064.89 ENERGY: 3112900 6389.5600 12383.2792 4985.8938 257.7253 -113291.4989 1100.8529 2.7058 0.0000 35078.0100 -53093.4719 307.3317 -88171.4819 -52909.3503 308.5212 -12379.1274 -41.1297 456016.7805 -40.4570 -36.4169 SMD 3113000 -23.3811 -5.51777 -23.4486 0 0 -160.039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3113000 -11634.8 -106.629 -128.373 -106.629 -12438 -320.714 -126.087 -326.221 -12921.3 GPRESSURE: 3113000 999.967 12.0708 -61.3532 -61.3948 493.651 -235.931 -181.46 -52.3697 -994.377 PRESSAVG: 3113000 690.391 -115.765 2.12483 -115.765 305.973 1.74413 4.0456 -1.71629 -940.112 GPRESSAVG: 3113000 679.933 -111.975 1.67665 -113.104 312.337 2.26312 12.2881 -2.29849 -947.628 TIMING: 3113000 CPU: 72425.3, 0.0234358/step Wall: 72425.3, 0.0234358/step, 18.7942 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3113000 6452.8266 12077.3577 4972.4699 238.7081 -113375.1508 1279.1001 2.2831 0.0000 35268.6768 -53083.7286 309.0022 -88352.4054 -52889.0367 308.8543 -12331.3736 166.4134 456322.3850 18.7506 14.8805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3113000 WRITING COORDINATES TO DCD FILE AT STEP 3113000 WRITING COORDINATES TO RESTART FILE AT STEP 3113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3113000 FINISHED WRITING RESTART VELOCITIES SMD 3113100 -23.6177 -5.52715 -23.555 0 0 -152.713 PRESSURE: 3113100 -11616.1 26.3406 211.504 26.3406 -12550.2 -468.1 207.673 -478.316 -13173.9 GPRESSURE: 3113100 848.508 -67.3478 147.186 -13.1449 28.1851 -252.428 21.964 -165.142 -1144.27 PRESSAVG: 3113100 736.72 -127.451 25.0002 -127.451 297.006 21.6023 25.5733 13.9447 -1065.4 GPRESSAVG: 3113100 741.19 -122.274 20.2515 -129.293 286.515 19.088 12.6413 24.9933 -1057.29 ENERGY: 3113100 6414.6936 12362.5213 4952.1549 238.5231 -113419.2044 1236.9659 3.7826 0.0000 35016.4631 -53194.0999 306.7925 -88210.5629 -53011.3095 308.3788 -12446.7162 -89.1927 456630.7029 -10.5589 -9.8616 SMD 3113200 -23.2107 -5.90198 -23.8334 0 0 -133.442 PRESSURE: 3113200 -11595.9 -64.1346 -199.074 -64.1346 -12494.7 -158.579 -190.581 -162.117 -13157.5 GPRESSURE: 3113200 671.306 -111.051 -60.2722 -214.984 104.802 -172.392 -29.8049 86.4612 -1213.27 PRESSAVG: 3113200 785.986 -22.2947 94.2188 -22.2947 204.356 -70.3144 98.2689 -79.2173 -1026.76 GPRESSAVG: 3113200 775.032 -34.0182 101.621 -21.9769 201.774 -62.5687 97.3084 -86.7212 -1031.08 ENERGY: 3113200 6363.2072 12335.1276 4999.6419 240.1332 -113440.2124 1158.7713 4.4877 0.0000 35208.2545 -53130.5890 308.4728 -88338.8435 -52946.5294 309.1173 -12416.0486 -145.7204 455551.7293 -12.1404 -18.0913 SMD 3113300 -22.8745 -5.84107 -24.3176 0 0 -99.8689 PRESSURE: 3113300 -11371.2 288.068 -130.435 288.068 -11782.4 -280.437 -129.767 -283.631 -13179.2 GPRESSURE: 3113300 693.276 217.18 -189.135 137.354 226.898 -288.978 -29.1084 -184.711 -1287.52 PRESSAVG: 3113300 894.743 -52.5354 71.0843 -52.5354 279.911 61.365 75.0201 57.3959 -1117.15 GPRESSAVG: 3113300 888.128 -49.7059 66.9873 -48.1386 273.749 50.8118 81.5398 66.6868 -1124.7 ENERGY: 3113300 6342.6073 12265.0600 4983.4797 245.8402 -113224.6976 1134.4826 3.7998 0.0000 35244.8462 -53004.5819 308.7934 -88249.4281 -52820.9497 309.3444 -12110.9402 -122.4483 456723.4555 19.1674 12.3919 SMD 3113400 -22.6281 -6.1271 -24.5486 0 0 -83.8858 PRESSURE: 3113400 -10593.4 -290.414 53.2777 -290.414 -11877 -69.479 54.2521 -75.4063 -13128.9 GPRESSURE: 3113400 919.62 -258.694 -1.63547 -222.796 213.856 75.9882 -123.072 -16.0031 -1266.57 PRESSAVG: 3113400 837.967 20.2317 56.5687 20.2317 287.476 29.2563 54.4091 24.6095 -1151.89 GPRESSAVG: 3113400 845.482 30.0616 60.3948 11.7035 291.478 42.2249 48.4912 15.3273 -1144.1 ENERGY: 3113400 6416.9184 12359.1897 5017.2845 247.7059 -113344.3060 1129.8329 2.9638 0.0000 35125.9949 -53044.4159 307.7521 -88170.4108 -52859.8248 308.9370 -11866.3981 -44.3652 456764.3282 -8.8163 -2.3786 SMD 3113500 -22.4112 -6.37019 -24.8875 0 0 -60.4129 PRESSURE: 3113500 -10912.9 59.7475 45.5342 59.7475 -11397 -52.5002 45.8464 -58.2436 -13204.7 GPRESSURE: 3113500 942.528 -19.182 -18.3419 43.6886 504.198 -151.817 -147.498 -78.5946 -1215.2 PRESSAVG: 3113500 825.161 67.1767 72.3847 67.1767 313.999 -35.9192 71.9767 -40.2871 -1162.38 GPRESSAVG: 3113500 820.776 57.0114 66.188 63.4618 323.04 -53.3419 77.3508 -27.8434 -1152.85 ENERGY: 3113500 6483.0236 12199.7899 4960.1754 228.1087 -113262.3737 1152.7639 1.3833 0.0000 35212.4575 -53024.6713 308.5097 -88237.1289 -52837.5613 308.4829 -11838.2257 77.1760 456649.3632 -7.7404 -3.0109 SMD 3113600 -22.4733 -6.63099 -24.9344 0 0 -57.2243 PRESSURE: 3113600 -11638.9 226.523 -104.968 226.523 -11748.3 151.353 -113.282 148.384 -13186 GPRESSURE: 3113600 726.869 187.034 -133.609 240.248 301.137 -41.2453 -16.0421 -17.9052 -1065.49 PRESSAVG: 3113600 783.603 -26.7481 74.4322 -26.7481 427.198 96.1818 71.1911 93.4477 -1157.87 GPRESSAVG: 3113600 789.984 -23.5695 80.1686 -14.9916 423.889 102.297 64.7576 84.1398 -1157.49 ENERGY: 3113600 6359.3906 12329.2180 5017.1781 250.2852 -113291.8571 1213.0545 1.8506 0.0000 35128.5319 -52992.3481 307.7743 -88120.8800 -52810.5195 308.7162 -12191.0585 -12.4959 456261.7004 17.6420 18.7931 SMD 3113700 -22.6841 -6.47619 -24.8667 0 0 -61.9955 PRESSURE: 3113700 -12050.4 -125.054 48.3061 -125.054 -11810.4 -78.6068 49.6662 -77.9707 -13424.9 GPRESSURE: 3113700 250.313 -22.624 41.1729 -6.45472 321.031 17.4434 100.259 -105.322 -1336.31 PRESSAVG: 3113700 654.176 -4.28688 122.869 -4.28688 361.273 68.3361 117.046 65.7124 -1096.53 GPRESSAVG: 3113700 657.89 -6.23212 121.175 3.47689 363.782 71.2389 123.071 75.3522 -1106.55 ENERGY: 3113700 6405.5861 12279.1642 4964.5161 243.4939 -113181.4563 937.6322 2.2467 0.0000 35360.5046 -52988.3126 309.8067 -88348.8172 -52799.5965 309.5735 -12428.5871 -254.9871 456544.8656 -27.0281 -28.2914 SMD 3113800 -22.8374 -6.259 -24.6079 0 0 -80.0497 PRESSURE: 3113800 -11188.3 -152.773 277.912 -152.773 -11849.6 -164.675 285.694 -168.564 -13507.5 GPRESSURE: 3113800 946.353 -139.031 128.843 -103.101 527.888 39.4184 298.455 -133.701 -1162.93 PRESSAVG: 3113800 731.403 2.24907 120.248 2.24907 384.815 41.9746 126.347 38.606 -1160.54 GPRESSAVG: 3113800 725.148 9.28069 110.697 -11.1223 388.626 49.7181 132.213 29.8049 -1154.61 ENERGY: 3113800 6495.5229 12232.9511 4973.9925 250.5931 -113268.2559 1080.6134 0.9359 0.0000 35203.6876 -53029.9592 308.4328 -88233.6468 -52841.1423 308.9846 -12181.8142 103.7694 456600.7224 -14.7749 -13.6134 SMD 3113900 -22.9491 -6.0197 -23.8829 0 0 -130.488 PRESSURE: 3113900 -11777.2 62.9609 290.286 62.9609 -12285.1 -357.395 306.531 -354.86 -13767.8 GPRESSURE: 3113900 578.107 72.5139 142.684 -7.05114 0.060546 -194.678 185.023 -213.985 -1326.89 PRESSAVG: 3113900 817.514 33.6097 118.328 33.6097 401.868 -36.246 132.531 -37.84 -1163.07 GPRESSAVG: 3113900 809.014 20.4691 131.107 30.573 393.428 -36.9583 124.764 -36.564 -1158.04 ENERGY: 3113900 6454.9068 12430.0447 5013.7685 263.6325 -113452.7053 1080.1701 0.6934 0.0000 35211.8503 -52997.6390 308.5043 -88209.4893 -52817.6525 309.8632 -12610.0131 -249.5727 455594.0337 18.7703 14.8011 SMD 3114000 -22.9796 -5.24743 -23.8143 0 0 -135.322 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3114000 -11527.1 -59.8981 78.5562 -59.8981 -11883.2 -196.568 86.9152 -184.929 -12912.3 GPRESSURE: 3114000 923.099 91.989 -66.3625 78.6384 577.852 114.808 -80.5118 -6.59848 -759.12 PRESSAVG: 3114000 711.417 -65.9525 78.7695 -65.9525 430.12 39.8742 90.382 46.1661 -1134.77 GPRESSAVG: 3114000 722.112 -56.6818 68.6066 -59.1301 429.127 31.5493 92.3016 50.1324 -1146.9 TIMING: 3114000 CPU: 72448.7, 0.0233773/step Wall: 72448.7, 0.0233773/step, 18.7408 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3114000 6431.7240 12278.3964 5063.2875 259.2222 -113683.3612 1261.9267 2.2123 0.0000 35421.5637 -52965.0283 310.3417 -88386.5920 -52781.6235 309.8534 -12107.5347 247.2772 453951.4198 2.2571 1.4465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3114000 WRITING COORDINATES TO DCD FILE AT STEP 3114000 WRITING COORDINATES TO RESTART FILE AT STEP 3114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3114000 FINISHED WRITING RESTART VELOCITIES SMD 3114100 -22.9788 -4.64168 -23.6041 0 0 -149.996 PRESSURE: 3114100 -12064.9 -184.665 215.35 -184.665 -12175.9 -214.807 228.157 -207.429 -13353.3 GPRESSURE: 3114100 207.943 -119.325 18.9088 -116.389 184.02 71.9533 191.111 -101.194 -1177.99 PRESSAVG: 3114100 739.38 97.1691 16.6301 97.1691 357.559 1.37901 21.5108 12.9305 -1144.53 GPRESSAVG: 3114100 741.698 105.114 29.393 93.8575 363.674 4.28275 36.4168 6.83522 -1146.87 ENERGY: 3114100 6522.2983 12096.2411 5043.9977 225.0047 -113408.7879 1118.5227 3.2098 0.0000 35347.1336 -53052.3800 309.6896 -88399.5136 -52872.2822 310.2973 -12531.3700 -262.0088 455332.4810 -15.8633 -13.8341 SMD 3114200 -23.2943 -5.18298 -24.1335 0 0 -113.283 PRESSURE: 3114200 -11331.6 -6.6209 114.124 -6.6209 -11676 59.2333 104.877 60.7917 -13438.3 GPRESSURE: 3114200 845.6 -45.0546 117.617 -144.007 904.554 75.4913 36.8443 16.5685 -1175.67 PRESSAVG: 3114200 783.926 -22.4561 83.6821 -22.4561 527.188 29.0017 84.9641 30.7298 -1225.02 GPRESSAVG: 3114200 783.722 -29.4198 72.6074 -25.0573 521.403 26.5148 82.5323 35.0181 -1221.54 ENERGY: 3114200 6420.9502 12319.1358 4982.1354 243.5708 -113769.9553 1456.1627 4.0716 0.0000 35271.4259 -53072.5029 309.0263 -88343.9288 -52892.1144 309.8977 -12148.6501 191.4961 454688.6962 28.6976 27.8629 SMD 3114300 -22.8089 -5.97249 -24.068 0 0 -117.909 PRESSURE: 3114300 -11253.3 134.085 119.992 134.085 -12219.4 -295.795 106.887 -287.933 -13573.2 GPRESSURE: 3114300 823.588 383.826 19.025 132.851 484.919 -294.584 58.4405 -113.424 -1450.07 PRESSAVG: 3114300 877.448 88.6332 82.647 88.6332 391.838 8.08815 72.5178 10.1131 -1197.62 GPRESSAVG: 3114300 876.551 74.8717 74.7145 88.8645 400.085 10.9358 62.5419 11.3643 -1202.11 ENERGY: 3114300 6404.7020 12269.9560 5030.8896 247.1269 -113333.4258 1163.5900 4.2090 0.0000 35108.4299 -53104.5224 307.5982 -88212.9523 -52918.1880 309.2736 -12348.6143 -47.1892 455523.9129 23.8876 24.8435 SMD 3114400 -22.7596 -6.00995 -24.1652 0 0 -111.224 PRESSURE: 3114400 -11986.2 285.648 255.204 285.648 -11966.3 -372.383 251.347 -372.448 -13559.6 GPRESSURE: 3114400 392.291 119.43 205.35 202.108 478.507 -144.209 145.023 -234.049 -1473.67 PRESSAVG: 3114400 881.406 90.144 165.188 90.144 433.727 80.9737 161.657 86.434 -1251.39 GPRESSAVG: 3114400 878.062 103.521 173.375 88.7233 420.267 79.6894 156.433 88.5497 -1243.03 ENERGY: 3114400 6435.5514 12227.3505 5038.6642 233.1515 -113260.6994 1110.5965 3.5574 0.0000 35177.6477 -53034.1802 308.2047 -88211.8279 -52845.5605 308.8052 -12504.0583 -200.9575 455798.9508 21.2464 18.4332 SMD 3114500 -22.7446 -6.06133 -24.3396 0 0 -99.1752 PRESSURE: 3114500 -10835.8 161.126 205.958 161.126 -11143.2 -108.714 192.868 -106.783 -13333.6 GPRESSURE: 3114500 1197.28 -96.9333 65.6807 261.563 988.385 40.3179 70.2448 -93.9422 -1213.22 PRESSAVG: 3114500 708.761 -46.1072 88.6176 -46.1072 532.644 -46.6452 80.2374 -47.1207 -1279.56 GPRESSAVG: 3114500 707.064 -42.8379 95.6703 -37.0661 529.693 -48.7267 82.4207 -50.5745 -1282.63 ENERGY: 3114500 6402.7108 12233.7292 5065.3100 263.6648 -113698.7309 1406.7406 5.4147 0.0000 35287.1713 -53033.9896 309.1642 -88321.1609 -52850.3471 309.4822 -11770.8753 324.1480 454886.4811 -12.7174 -15.2896 SMD 3114600 -23.0222 -5.86926 -24.152 0 0 -112.281 PRESSURE: 3114600 -11582.5 -87.6878 69.807 -87.6878 -11380 -195.088 64.9772 -193.362 -13640.1 GPRESSURE: 3114600 435.143 -94.7575 -165.23 -128.546 347.826 -226.349 -105.716 -183.221 -1445.38 PRESSAVG: 3114600 768.723 -23.9117 42.0239 -23.9117 519.462 23.9787 34.0653 26.9143 -1397.92 GPRESSAVG: 3114600 767.108 -25.7381 37.2941 -26.8357 533.687 30.7195 45.8393 21.0217 -1391.78 ENERGY: 3114600 6421.1573 12236.2187 5023.0170 254.9673 -113319.2820 1110.5616 4.4564 0.0000 35271.0793 -52997.8243 309.0233 -88268.9036 -52810.4693 309.7270 -12200.8741 -220.8043 455699.5634 -36.5779 -30.3282 SMD 3114700 -22.7474 -5.74541 -24.0728 0 0 -117.85 PRESSURE: 3114700 -11698.9 291.722 185.614 291.722 -11603.5 78.3118 175.645 81.0332 -13571 GPRESSURE: 3114700 512.778 32.4067 109.737 139.885 729.241 57.4376 201.127 94.1821 -933.58 PRESSAVG: 3114700 694.198 65.1735 62.3444 65.1735 651.757 -21.8995 47.7742 -17.7815 -1246.71 GPRESSAVG: 3114700 703.177 58.5369 65.0684 51.8567 649.093 -29.8991 44.6706 -13.9242 -1251.38 ENERGY: 3114700 6483.7622 12140.2551 5040.7150 263.0878 -113684.9212 1356.2734 3.4321 0.0000 35451.6115 -52945.7842 310.6050 -88397.3957 -52751.3214 310.2513 -12291.1265 102.8128 454749.4140 33.0815 33.6293 SMD 3114800 -22.5749 -5.5736 -24.1596 0 0 -111.886 PRESSURE: 3114800 -11250.7 42.0141 28.1988 42.0141 -11699.5 -508.641 35.2166 -506.54 -14093.2 GPRESSURE: 3114800 932.104 221.396 -15.0443 143.174 512.902 -179.987 -42.9282 -288.184 -1386.68 PRESSAVG: 3114800 823.694 39.3701 46.1917 39.3701 550.082 13.4935 49.1478 16.8041 -1377.77 GPRESSAVG: 3114800 820.764 34.3531 53.1652 52.9969 551.268 16.8827 42.5061 25.4284 -1379.17 ENERGY: 3114800 6332.5490 12306.6368 5039.1799 273.5690 -113564.5994 1096.7015 3.8732 0.0000 35477.3964 -53034.6936 310.8309 -88512.0900 -52851.1020 310.4855 -12347.7799 19.4413 455542.3428 -1.3317 -2.3785 SMD 3114900 -22.1952 -5.38416 -24.6504 0 0 -77.8613 PRESSURE: 3114900 -11685.2 -114.116 244.582 -114.116 -11778.7 -243.14 241.261 -240.306 -13582.4 GPRESSURE: 3114900 644.173 152.286 398.68 -132.883 416.363 18.2353 386.141 -7.66479 -1143.02 PRESSAVG: 3114900 751.738 27.1223 75.6757 27.1223 464.859 -77.2319 77.7203 -74.5555 -1274.92 GPRESSAVG: 3114900 748.192 36.8298 64.9431 21.8723 453.805 -78.5735 85.8609 -82.231 -1275.78 ENERGY: 3114900 6405.3515 12336.8617 4996.6184 270.2247 -113581.5296 1191.1119 3.1590 0.0000 35339.8776 -53038.3247 309.6260 -88378.2023 -52851.8156 311.1581 -12348.7685 -27.4938 455057.6146 -19.4397 -24.5927 SMD 3115000 -22.0979 -5.76115 -24.4482 0 0 -91.9791 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3115000 -11553.8 -152.379 -64.4464 -152.379 -11174.7 -299.426 -74.4244 -291.946 -13053 GPRESSURE: 3115000 1210.74 -368.22 106.485 -170.854 798.731 11.9446 103.149 -24.952 -653.071 PRESSAVG: 3115000 783.64 -58.1188 -17.3525 -58.1188 406.801 22.9241 -22.741 28.08 -1149.48 GPRESSAVG: 3115000 787.586 -55.5367 -17.492 -60.8205 411.892 28.0927 -30.6991 29.082 -1152.09 TIMING: 3115000 CPU: 72472, 0.0233049/step Wall: 72472, 0.0233049/step, 18.6763 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3115000 6404.8134 12355.6507 4963.2847 236.3484 -113643.9939 1407.7872 1.9273 0.0000 35291.4384 -52982.7438 309.2016 -88274.1822 -52799.4759 309.7308 -11927.1599 452.1350 454809.2585 13.6531 15.7944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3115000 WRITING COORDINATES TO DCD FILE AT STEP 3115000 WRITING COORDINATES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART VELOCITIES SMD 3115100 -22.3702 -5.4394 -24.5945 0 0 -81.882 PRESSURE: 3115100 -11369.3 221.15 -52.3606 221.15 -11352.7 79.0191 -57.4868 80.9366 -13088.6 GPRESSURE: 3115100 817.216 183 -103.371 133.217 579.769 143.589 -110.514 18.5168 -1007.27 PRESSAVG: 3115100 685.038 -7.76563 114.48 -7.76563 374.289 6.13515 107.427 10.2505 -1164.92 GPRESSAVG: 3115100 686.468 -17.8686 114.606 -4.23572 368.341 5.39639 108.984 5.73063 -1162.15 ENERGY: 3115100 6302.5407 12349.2962 5044.6013 245.8302 -113835.2180 1519.4347 2.1465 0.0000 35349.6896 -53021.6788 309.7120 -88371.3684 -52839.2017 309.6059 -11936.8611 129.9048 455904.8600 -35.1964 -35.7802 SMD 3115200 -22.4896 -4.81729 -24.0094 0 0 -122.599 PRESSURE: 3115200 -11318.8 328.207 -128.139 328.207 -12468.4 195.959 -124.37 198.911 -13543.3 GPRESSURE: 3115200 435.035 43.6521 -109.783 261.876 -194.838 37.3551 -336.691 -57.8032 -1523.99 PRESSAVG: 3115200 824.238 111.478 35.8042 111.478 357.741 2.426 37.8242 6.37662 -1157.01 GPRESSAVG: 3115200 813.465 117.694 39.9632 109.174 371.619 -8.26068 26.5143 6.14803 -1155.49 ENERGY: 3115200 6471.5443 12308.1784 5017.9721 275.0578 -113381.6334 1231.9928 2.3493 0.0000 35094.0261 -52980.5127 307.4720 -88074.5388 -52801.8329 309.9679 -12443.5019 -427.9326 456292.2391 8.3244 9.8662 SMD 3115300 -22.5104 -4.58893 -23.9328 0 0 -127.997 PRESSURE: 3115300 -11558 -86.926 -247.913 -86.926 -11955.7 -152.075 -254.343 -152.752 -13355.3 GPRESSURE: 3115300 907.565 -60.2999 -260.026 -206.034 362.517 -61.3602 -167.089 -171.052 -947.381 PRESSAVG: 3115300 731.653 30.2444 -30.2949 30.2444 392.715 -17.9925 -34.1489 -17.1518 -1122.88 GPRESSAVG: 3115300 747.505 26.3043 -35.6651 38.0738 400.249 -12.0759 -24.9695 -8.28822 -1128.65 ENERGY: 3115300 6472.6616 12234.7657 4959.2649 251.8246 -113419.2246 1321.5166 2.4261 0.0000 35181.7925 -52994.9726 308.2410 -88176.7651 -52820.9207 309.4336 -12289.6821 107.5670 456551.6835 0.4954 6.3663 SMD 3115400 -22.8533 -4.78705 -24.1762 0 0 -111.151 PRESSURE: 3115400 -11569.1 285.134 87.4147 285.134 -12219.6 -295.123 88.1025 -296.824 -13368.4 GPRESSURE: 3115400 891.561 223.635 -71.915 146.23 383.695 -211.594 26.9388 -360.201 -1309.54 PRESSAVG: 3115400 748.954 -109.286 -29.718 -109.286 392.598 -68.7137 -28.4416 -69.1291 -1175.95 GPRESSAVG: 3115400 744.11 -101.157 -33.6294 -108.457 381.792 -70.0597 -22.495 -62.3695 -1175.57 ENERGY: 3115400 6421.5113 12277.4906 4973.5164 250.4879 -113402.3778 1189.3949 2.1381 0.0000 35303.4887 -52984.3500 309.3072 -88287.8387 -52796.4912 309.9349 -12385.7256 -11.4284 455983.5514 -11.4676 -16.5571 SMD 3115500 -22.7928 -4.98782 -23.6922 0 0 -144.847 PRESSURE: 3115500 -11440.3 29.4629 -69.4354 29.4629 -11719 24.2733 -78.2044 19.7325 -12875 GPRESSURE: 3115500 878.424 207.578 -62.838 254.231 678.87 158.525 -24.4107 72.3793 -756.913 PRESSAVG: 3115500 743.532 -35.2554 -9.05901 -35.2554 412.819 1.68043 -14.9531 -2.43186 -1131.84 GPRESSAVG: 3115500 736.123 -33.4703 -2.2482 -34.1392 415.163 -0.345735 -15.9765 -13.7934 -1131.38 ENERGY: 3115500 6323.1887 12253.9023 5052.1384 263.2917 -113536.4370 1311.0275 2.8577 0.0000 35287.1905 -53042.8403 309.1644 -88330.0307 -52849.7582 309.3955 -12011.4738 266.7938 455989.7593 8.1702 6.6370 SMD 3115600 -23.3547 -5.31257 -23.5336 0 0 -155.937 PRESSURE: 3115600 -11989.7 153.313 -506.989 153.313 -12832.3 -326.738 -512.045 -336.284 -13754.3 GPRESSURE: 3115600 543.91 95.6709 -261.869 285.833 -121.304 -125.269 -259.327 -108.643 -1913.68 PRESSAVG: 3115600 727.465 -22.0319 -41.931 -22.0319 410.317 -147.837 -45.0047 -155.669 -1161.09 GPRESSAVG: 3115600 728.972 -37.9064 -43.11 -19.7776 399.727 -144.238 -39.9341 -150.206 -1153.03 ENERGY: 3115600 6519.8551 12287.9703 4971.8270 243.8158 -113454.9744 1191.8899 2.0984 0.0000 35136.7836 -53100.7343 307.8466 -88237.5179 -52915.2142 308.4221 -12858.7754 -497.0259 456547.7768 -7.7693 -8.1103 SMD 3115700 -23.9658 -5.53717 -23.6206 0 0 -149.961 PRESSURE: 3115700 -11099.7 -316.926 -580.702 -316.926 -11903.4 -197.212 -589.057 -200.478 -12547.7 GPRESSURE: 3115700 1278.48 -127.541 -272.634 -71.7793 694.527 -103.634 -143.661 -111.584 -522.866 PRESSAVG: 3115700 701.235 32.5952 -80.1026 32.5952 375.402 -91.3354 -89.4245 -98.27 -1129.48 GPRESSAVG: 3115700 700.289 43.7515 -81.26 28.325 380.3 -84.2423 -96.4558 -96.2056 -1135.07 ENERGY: 3115700 6348.7552 12329.5416 4990.7551 249.9445 -113748.9623 1516.4141 2.5813 0.0000 35251.0995 -53059.8710 308.8482 -88310.9705 -52869.7242 309.5205 -11850.2998 483.3803 455447.1077 -17.6155 -18.1596 SMD 3115800 -23.845 -5.41004 -23.56 0 0 -154.241 PRESSURE: 3115800 -11418 -197.826 -138.192 -197.826 -11182.5 -158.612 -144.602 -152.38 -13346.9 GPRESSURE: 3115800 990.126 -73.2468 124.382 -153.404 923.285 -16.5024 169.348 -51.9988 -973.471 PRESSAVG: 3115800 776.439 -3.99913 -158.329 -3.99913 388.552 -78.0411 -163.848 -75.4964 -1209.13 GPRESSAVG: 3115800 776.88 -6.00712 -150.126 -9.44079 393.111 -83.2116 -161.428 -78.3882 -1211.68 ENERGY: 3115800 6380.6854 12127.2708 5004.8315 241.4619 -113536.9429 1472.3407 3.4076 0.0000 35236.7194 -53070.2257 308.7222 -88306.9450 -52885.8666 309.4457 -11982.4909 313.3134 454511.1426 -14.7144 -13.8962 SMD 3115900 -23.9658 -5.44593 -23.6673 0 0 -146.855 PRESSURE: 3115900 -10996.7 141.797 116.626 141.797 -11716 368.227 111.969 368.996 -13323.6 GPRESSURE: 3115900 1018.43 146.726 168.688 38.5826 416.595 236.888 153.558 321.687 -1107.11 PRESSAVG: 3115900 717.614 112.065 48.1464 112.065 561.684 -46.6042 41.9257 -43.7892 -1263.12 GPRESSAVG: 3115900 710.996 112.982 35.9458 103.826 558.131 -49.9166 40.8275 -56.2013 -1254.75 ENERGY: 3115900 6439.3435 12169.7749 5073.4031 257.8912 -113488.4310 1167.7756 2.7893 0.0000 35295.8299 -53081.6234 309.2401 -88377.4533 -52894.7209 309.3568 -12012.0762 109.3047 455507.7563 5.3919 4.7937 SMD 3116000 -23.6493 -5.77106 -23.8016 0 0 -137.6 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3116000 -11911 185.371 253.567 185.371 -11562.1 10.4947 256.462 -6.34533 -14326.9 GPRESSURE: 3116000 336.266 98.71 84.6345 134.988 120.646 344.397 203.977 180.221 -2054.59 PRESSAVG: 3116000 823.567 70.5014 7.76553 70.5014 466.502 68.2898 5.56447 60.3776 -1255.97 GPRESSAVG: 3116000 828.306 72.6697 12.8338 80.3984 466.37 77.8634 -1.96204 71.2655 -1250.61 TIMING: 3116000 CPU: 72495.3, 0.0232695/step Wall: 72495.3, 0.0232695/step, 18.6415 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3116000 6356.1533 12155.7308 5028.9251 236.4912 -113055.1826 891.1723 2.4746 0.0000 35260.0415 -53124.1938 308.9266 -88384.2354 -52938.7500 309.1924 -12599.9987 -532.5582 456211.0014 11.3650 14.6879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3116000 WRITING COORDINATES TO DCD FILE AT STEP 3116000 WRITING COORDINATES TO RESTART FILE AT STEP 3116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3116000 FINISHED WRITING RESTART VELOCITIES SMD 3116100 -23.2217 -5.5902 -24.204 0 0 -109.708 PRESSURE: 3116100 -11537.3 738.918 82.5833 738.918 -11553.2 -151.867 93.0494 -171.712 -12863 GPRESSURE: 3116100 1063.25 278.947 4.10395 214.676 578.356 285.308 111.436 66.9061 -772.587 PRESSAVG: 3116100 717.251 203.233 79.0913 203.233 440.22 114.8 82.6115 95.414 -1184.19 GPRESSAVG: 3116100 720.019 192.029 83.0461 205.682 439.778 112.677 84.3412 94.788 -1189.04 ENERGY: 3116100 6416.1137 12328.8941 5019.0338 243.4532 -113491.2811 1189.9225 2.7567 0.0000 35127.4570 -53163.6501 307.7649 -88291.1071 -52977.6036 308.5144 -11984.4701 289.6738 455322.8526 -8.9068 -9.7467 SMD 3116200 -23.3538 -5.55384 -24.5286 0 0 -87.2247 PRESSURE: 3116200 -11847.2 82.6238 120.206 82.6238 -12145.7 -490.581 115.865 -500.151 -13828.4 GPRESSURE: 3116200 686.025 -154.843 248.936 187.39 123.425 -120.181 53.3448 -187.408 -1491.96 PRESSAVG: 3116200 832.687 107.088 101.994 107.088 423.321 26.7436 103.061 10.0619 -1233.28 GPRESSAVG: 3116200 836.629 109.975 92.6729 105.144 426.509 18.9373 107.76 7.13428 -1239.07 ENERGY: 3116200 6418.4939 12220.3356 5036.1529 228.1072 -113423.2625 1180.4575 1.6014 0.0000 35085.7569 -53252.3571 307.3996 -88338.1140 -53065.1963 308.8175 -12607.0893 -227.5020 455129.7896 7.5750 8.0221 LDB: ============= START OF LOAD BALANCING ============== 72544.3 LDB: ============== END OF LOAD BALANCING =============== 72544.3 SMD 3116300 -23.4167 -5.90564 -24.7151 0 0 -74.3387 PRESSURE: 3116300 -11610.8 439.122 97.0363 439.122 -12388.1 -230.256 86.1775 -229.612 -13323.7 GPRESSURE: 3116300 758.463 337.586 120.632 85.6725 180.636 3.21952 63.4168 162.994 -1437.18 PRESSAVG: 3116300 726.069 113.3 131.46 113.3 458.45 -43.7805 119.227 -48.4861 -1222 GPRESSAVG: 3116300 712.202 119.685 139.359 120.95 462.733 -38.1366 116.549 -48.6271 -1214.8 ENERGY: 3116300 6332.2593 12206.5873 5023.1838 246.3551 -113356.2948 1234.2543 3.3886 0.0000 35035.1365 -53275.1300 306.9561 -88310.2665 -53088.1917 308.1511 -12440.8686 -166.0277 455517.3829 -12.4952 -13.2889 LDB: ============= START OF LOAD BALANCING ============== 72546.7 LDB: TIME 72546.7 LOAD: AVG 1.54109 MAX 1.59119 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25786 LDB: TIME 72546.7 LOAD: AVG 1.54109 MAX 1.59119 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25786 LDB: ============== END OF LOAD BALANCING =============== 72546.7 SMD 3116400 -23.1247 -5.93482 -24.6682 0 0 -77.6643 PRESSURE: 3116400 -11269.4 378.286 441.84 378.286 -11701.2 -234.012 436.958 -231.447 -13292 GPRESSURE: 3116400 947.525 180.034 428.188 273.984 555.575 57.2285 154.495 -62.0916 -1192.98 PRESSAVG: 3116400 757.437 203.049 185.606 203.049 443.358 23.9563 179.131 28.355 -1178.16 GPRESSAVG: 3116400 753.707 201.469 187.666 206.604 435.524 17.9328 175.236 27.3696 -1183.23 ENERGY: 3116400 6316.6810 12246.1150 4946.7018 229.9202 -113320.3430 1171.2115 2.4840 0.0000 35249.0831 -53158.1464 308.8305 -88407.2295 -52972.8845 308.5589 -12087.5290 103.3733 455462.4371 7.5440 2.0004 SMD 3116500 -23.1018 -5.45477 -24.1424 0 0 -114.262 PRESSURE: 3116500 -11684.6 30.9664 308.46 30.9664 -12060.6 -39.0171 305.782 -44.2502 -13606.2 GPRESSURE: 3116500 486.713 92.6043 219.958 -148.228 180.387 -41.4282 218.392 -52.2301 -1409.24 PRESSAVG: 3116500 723.175 107.362 129.996 107.362 325.628 0.494696 125.033 -1.5844 -1074.6 GPRESSAVG: 3116500 734.502 116.371 124.711 84.4484 327.595 -0.621738 122.948 1.39812 -1081.42 ENERGY: 3116500 6491.2287 12055.8490 4987.9076 247.9511 -113385.5047 1084.6258 1.7989 0.0000 35265.7246 -53250.4190 308.9763 -88516.1436 -53068.8927 309.1685 -12450.4585 -247.3786 455123.9847 -8.5990 -6.4391 SMD 3116600 -23.1499 -5.05781 -23.9502 0 0 -127.687 PRESSURE: 3116600 -10958.3 79.6377 -280.072 79.6377 -11764.6 -158.492 -280.621 -168.39 -12941.3 GPRESSURE: 3116600 1128.87 42.0216 -227.346 59.5268 650.352 34.6042 -268.034 -173.829 -741.497 PRESSAVG: 3116600 813.623 34.9864 143.928 34.9864 463.518 -66.1361 142.529 -74.3605 -1261.76 GPRESSAVG: 3116600 803.723 39.6863 145.583 29.4517 466.212 -65.0214 149.938 -68.8588 -1253.98 ENERGY: 3116600 6520.9819 12221.0685 4964.1836 246.8289 -113695.8384 1452.3301 3.0525 0.0000 34999.2452 -53288.1476 306.6416 -88287.3929 -53111.8455 308.5844 -11888.0702 345.9093 454506.8922 5.1269 5.3170 SMD 3116700 -23.3075 -4.67201 -24.0467 0 0 -121.052 PRESSURE: 3116700 -11222.1 349.348 149.895 349.348 -11299.3 -273.156 159.72 -283.322 -12741.7 GPRESSURE: 3116700 1008.29 310.879 139.017 205.244 654.069 -22.9016 66.6346 -220.825 -795.037 PRESSAVG: 3116700 663.598 115.977 78.7736 115.977 534.312 -42.2601 87.7168 -50.808 -1214.66 GPRESSAVG: 3116700 671.628 108.934 84.0157 141.807 529.543 -36.9539 82.0624 -48.8316 -1218.08 ENERGY: 3116700 6436.2813 12276.4090 4966.1686 238.4557 -113393.1982 1333.3220 4.1232 0.0000 34867.5061 -53270.9322 305.4874 -88138.4384 -53089.3672 307.4717 -11754.3434 289.1069 455145.7400 -5.5833 -5.6353 SMD 3116800 -23.2576 -4.77393 -23.9959 0 0 -124.655 PRESSURE: 3116800 -11618.9 316.628 388.869 316.628 -12082.2 -70.9351 378.07 -83.8344 -13603.2 GPRESSURE: 3116800 571.312 146.081 77.5651 46.8387 127.606 88.1501 85.4295 -3.09706 -1567.39 PRESSAVG: 3116800 661.341 105.488 108.494 105.488 447.635 -34.4711 108.845 -44.9851 -1077.24 GPRESSAVG: 3116800 666.859 98.8356 96.6587 105.43 455.902 -31.4138 114.059 -51.6444 -1073.3 ENERGY: 3116800 6413.2101 12186.9170 4988.5721 252.9351 -113426.9052 1302.3982 3.9727 0.0000 34984.1642 -53294.7358 306.5095 -88278.9001 -53108.8464 307.7204 -12434.7648 -289.4919 455538.4083 10.5790 16.4862 SMD 3116900 -23.1119 -5.26906 -24.1716 0 0 -112.513 PRESSURE: 3116900 -12088 60.9152 251.069 60.9152 -11784.3 -249.165 236.332 -252.951 -13450 GPRESSURE: 3116900 360.744 -55.4699 137.673 31.1876 605.637 -55.8433 55.8454 101.552 -1486.72 PRESSAVG: 3116900 616.951 -32.8557 137.52 -32.8557 595.344 31.3801 122.465 25.0448 -1125.12 GPRESSAVG: 3116900 615.006 -25.0658 140.108 -46.2628 600.217 27.5403 119.951 13.952 -1126.11 ENERGY: 3116900 6336.7136 12230.1327 4933.7541 249.4334 -113421.3068 1115.4123 4.8666 0.0000 35220.3219 -53330.6722 308.5786 -88550.9941 -53148.8190 307.7792 -12440.7691 -173.4457 455477.4366 29.0592 29.7045 SMD 3117000 -22.7941 -6.07877 -24.1278 0 0 -115.625 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3117000 -11407.7 -51.8179 -310.721 -51.8179 -11931.6 -112.545 -310.268 -121.004 -13508.1 GPRESSURE: 3117000 723.619 130.923 -211.115 -35.448 694.663 165.182 -287.193 180.453 -1248.25 PRESSAVG: 3117000 575.071 24.942 54.232 24.942 599.135 -23.1794 45.8647 -27.8701 -1184.21 GPRESSAVG: 3117000 573.713 15.9716 61.9244 38.912 591.707 -24.4115 47.965 -15.6222 -1183.66 TIMING: 3117000 CPU: 72518.6, 0.023371/step Wall: 72518.6, 0.023371/step, 18.7163 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3117000 6311.4712 12269.0657 4951.6520 255.6317 -113542.6553 1208.6316 2.9020 0.0000 35130.4917 -53412.8092 307.7915 -88543.3009 -53224.2896 308.1697 -12282.4351 56.6780 454886.8200 -3.3334 -6.0792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3117000 WRITING COORDINATES TO DCD FILE AT STEP 3117000 WRITING COORDINATES TO RESTART FILE AT STEP 3117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3117000 FINISHED WRITING RESTART VELOCITIES SMD 3117100 -23.3013 -5.47667 -23.8936 0 0 -131.968 PRESSURE: 3117100 -11966.4 114.797 -94.9783 114.797 -12374.1 -368.734 -77.9507 -379.445 -13211.6 GPRESSURE: 3117100 543.067 163.771 -153.328 66.1953 128.406 -100.861 -24.7148 -32.2128 -1105.97 PRESSAVG: 3117100 618.34 83.9189 34.2369 83.9189 521.589 67.3479 42.6086 56.4118 -1211.83 GPRESSAVG: 3117100 611.733 86.9906 37.9918 77.652 519.381 62.101 49.0957 54.4638 -1208.64 ENERGY: 3117100 6361.0980 12195.0299 5003.4975 248.3170 -113658.0641 1283.1226 3.0923 0.0000 35082.5073 -53481.3995 307.3711 -88563.9067 -53294.9903 308.2265 -12517.3772 -144.8328 455315.8452 -23.9687 -25.8432 SMD 3117200 -23.5379 -5.18871 -23.5812 0 0 -153.745 PRESSURE: 3117200 -11467.3 6.84469 -27.2513 6.84469 -11764.3 -275.114 -18.8284 -286.795 -13356.8 GPRESSURE: 3117200 788.894 -101.71 -139.096 27.9577 444.763 101.544 -43.9871 53.9113 -1123.37 PRESSAVG: 3117200 719.333 123.08 0.138259 123.08 493.097 52.3702 15.6311 41.0835 -1180.68 GPRESSAVG: 3117200 728.761 121.368 3.04828 118.02 493.535 62.5951 1.38464 41.9523 -1185.36 ENERGY: 3117200 6362.6893 12247.6790 4968.6163 224.6835 -113618.7867 1387.6509 2.0025 0.0000 35036.3364 -53389.1288 306.9666 -88425.4651 -53202.3766 308.0024 -12196.1363 36.7624 455198.0617 10.5846 12.3132 SMD 3117300 -23.6076 -5.45937 -23.614 0 0 -151.536 PRESSURE: 3117300 -11834.3 151.843 130.931 151.843 -11693 -169.313 126.777 -173.926 -13936.5 GPRESSURE: 3117300 310.674 -117.546 145.865 -97.6105 633.904 336.68 -74.6253 91.5766 -1849.4 PRESSAVG: 3117300 755.54 80.4367 58.9995 80.4367 545.649 34.0394 59.9918 26.4016 -1263.47 GPRESSAVG: 3117300 744.435 74.8553 47.523 73.4993 546.265 30.1768 66.1508 24.2143 -1264.58 ENERGY: 3117300 6417.8249 12209.0134 5034.9287 251.0672 -113560.6452 1201.3497 2.2143 0.0000 35056.8808 -53387.3662 307.1466 -88444.2471 -53202.6330 308.2711 -12487.9169 -301.6067 454716.4373 12.5726 8.7061 SMD 3117400 -23.591 -5.93356 -23.9862 0 0 -125.744 PRESSURE: 3117400 -11114.6 435.787 286.434 435.787 -11565 -343.995 285.991 -342.575 -13891.1 GPRESSURE: 3117400 802.239 170.425 137.871 133.196 714.289 59.9219 57.5377 59.0235 -1640.38 PRESSAVG: 3117400 791.65 1.64991 93.4828 1.64991 489.296 3.22954 94.9412 -0.910051 -1275.16 GPRESSAVG: 3117400 801.295 18.025 94.0536 9.25865 491.271 1.13758 97.8971 -0.964551 -1279.98 ENERGY: 3117400 6371.1947 12160.2130 5027.7884 244.7647 -113543.6041 1239.8857 1.9841 0.0000 35150.1739 -53347.5995 307.9640 -88497.7734 -53164.8393 308.6152 -12190.2445 -41.2833 454288.7678 1.9287 4.1943 SMD 3117500 -24.0468 -5.52285 -23.6367 0 0 -150.096 PRESSURE: 3117500 -11165.8 238.056 38.3238 238.056 -11199.9 -465.03 35.5698 -467.739 -12567.3 GPRESSURE: 3117500 927.069 -62.9451 243.827 -28.5094 877.177 11.7254 57.5198 -100.408 -588.622 PRESSAVG: 3117500 774.883 65.2594 22.5753 65.2594 532.494 -159.038 22.7172 -158.738 -1282.44 GPRESSAVG: 3117500 775.855 57.9216 30.5197 65.1051 534.685 -156.597 15.8023 -150.156 -1277.24 ENERGY: 3117500 6294.0671 12281.2233 5027.3231 234.9605 -113693.6886 1345.3880 2.2887 0.0000 35097.9528 -53410.4851 307.5064 -88508.4379 -53213.6206 308.3426 -11644.3286 405.2081 454052.9793 8.3134 11.0999 SMD 3117600 -23.9115 -5.31788 -23.5778 0 0 -154.261 PRESSURE: 3117600 -11673.9 206.561 -163.019 206.561 -11757 -348.799 -157.731 -355.567 -13736.9 GPRESSURE: 3117600 570.08 67.0053 130.885 229.869 585.011 5.6025 90.9503 -140.46 -1633.25 PRESSAVG: 3117600 789.701 95.4674 -50.908 95.4674 422.449 -97.7943 -51.9471 -103.195 -1232.67 GPRESSAVG: 3117600 795.126 99.181 -60.6111 105.194 418.6 -97.5877 -49.8257 -104.359 -1230.04 ENERGY: 3117600 6304.6125 12232.0298 4981.9817 253.2978 -113502.4426 1163.5032 1.5272 0.0000 35126.6796 -53438.8106 307.7581 -88565.4903 -53250.9865 307.7765 -12389.2602 -159.3859 456003.1118 -6.8391 -5.4382 SMD 3117700 -24.0217 -5.58086 -24.0136 0 0 -124.049 PRESSURE: 3117700 -11478.3 -203.156 -177.437 -203.156 -11501.5 -415.293 -178.38 -415.259 -14102.3 GPRESSURE: 3117700 897.888 -265.622 -198.983 -70.1229 601.87 -233.995 -151.774 -281.527 -1659.68 PRESSAVG: 3117700 894.079 59.1365 -26.5608 59.1365 511.175 -33.8871 -25.9146 -37.1377 -1326.56 GPRESSAVG: 3117700 879.729 54.0627 -13.7527 55.4963 511.909 -40.9734 -32.2275 -48.5502 -1321.8 ENERGY: 3117700 6382.7515 12095.4954 5014.6080 263.0087 -113388.3571 1225.2693 2.1848 0.0000 35090.7116 -53314.3278 307.4430 -88405.0394 -53132.3677 307.3406 -12360.6802 -53.3085 455741.1614 26.2319 23.2800 SMD 3117800 -24.1077 -5.81283 -24.4561 0 0 -93.3729 PRESSURE: 3117800 -11104 194.458 159.413 194.458 -11913.5 -246.018 178.846 -248.147 -13374.8 GPRESSURE: 3117800 971.221 114.1 91.477 -20.69 300.85 -6.10983 -48.5422 -150.637 -1271.87 PRESSAVG: 3117800 817.034 50.9731 -6.50929 50.9731 454.176 -122.807 2.83418 -121.622 -1235.97 GPRESSAVG: 3117800 817.717 52.8082 -21.0606 43.1727 451.672 -118.411 10.681 -119.354 -1238.18 ENERGY: 3117800 6332.1947 12201.4280 5025.0219 266.4633 -113374.4986 1169.2457 2.3084 0.0000 35026.0713 -53351.7654 306.8767 -88377.8366 -53172.1701 307.1875 -12130.7428 0.0670 456161.9604 11.7449 10.4039 SMD 3117900 -24.0739 -5.67593 -24.7779 0 0 -71.0841 PRESSURE: 3117900 -11545.1 -85.6896 56.2065 -85.6896 -11627 -249.726 61.9295 -252.221 -13832 GPRESSURE: 3117900 741.885 -26.0716 -46.7342 -131.237 377.022 -66.0751 35.8964 -225.564 -1367.67 PRESSAVG: 3117900 819.329 47.3268 -9.60041 47.3268 486.608 -93.3955 4.15663 -94.4558 -1275.52 GPRESSAVG: 3117900 823.463 48.6256 -8.77813 41.5573 496.798 -92.9397 3.29296 -92.0772 -1279.24 ENERGY: 3117900 6444.1733 12192.0342 5006.3626 250.8968 -113489.4919 1203.8159 2.4546 0.0000 34967.3029 -53422.4516 306.3618 -88389.7546 -53236.7010 307.1754 -12334.7068 -82.9196 455369.2288 10.1388 13.6749 SMD 3118000 -24.0817 -6.01526 -25.0024 0 0 -55.5581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3118000 -11661.5 111.599 -222.099 111.599 -11414 -112.078 -214.21 -123.479 -13891.1 GPRESSURE: 3118000 480.48 42.4257 -231.782 155.447 667.978 -126.084 -142.414 -213.703 -1434.48 PRESSAVG: 3118000 786.61 82.5068 40.3587 82.5068 427.515 -140.359 44.2628 -147.871 -1247.41 GPRESSAVG: 3118000 783.108 69.213 42.6166 95.8801 416.127 -144.555 40.915 -151.386 -1247.31 TIMING: 3118000 CPU: 72542, 0.0234047/step Wall: 72542, 0.0234047/step, 18.7368 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3118000 6421.1411 12257.5066 4985.3309 237.5189 -113402.9995 1173.5512 1.3793 0.0000 34914.9228 -53411.6487 305.9028 -88326.5716 -53233.7766 307.2475 -12322.1684 -95.3393 456053.4724 -11.0950 -16.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3118000 WRITING COORDINATES TO DCD FILE AT STEP 3118000 WRITING COORDINATES TO RESTART FILE AT STEP 3118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3118000 FINISHED WRITING RESTART VELOCITIES SMD 3118100 -23.8954 -6.31981 -25.3498 0 0 -31.4854 PRESSURE: 3118100 -11134.6 408.751 -80.8583 408.751 -11540 -104.543 -77.6612 -107.438 -12959.5 GPRESSURE: 3118100 888.352 176.478 -13.1082 328.828 663.975 -37.1951 80.0643 -118.241 -789.68 PRESSAVG: 3118100 769.782 161.84 60.6818 161.84 560.429 -104.715 66.0219 -109.631 -1312.53 GPRESSAVG: 3118100 775.73 170.155 54.0115 166.815 565.973 -94.7326 68.9196 -113.564 -1318.06 ENERGY: 3118100 6245.4669 12277.9517 4986.2042 244.5793 -113749.1389 1368.2699 2.5482 0.0000 35236.4526 -53387.6661 308.7199 -88624.1187 -53197.6260 308.4454 -11878.0414 254.2155 455843.6627 5.8937 7.8793 SMD 3118200 -23.8706 -6.51076 -25.2999 0 0 -35.0228 PRESSURE: 3118200 -11549.5 -13.0335 -51.5054 -13.0335 -12188.2 -693.728 -45.6714 -687.024 -13815.9 GPRESSURE: 3118200 577.476 -25.1134 -36.0257 -114.774 320.974 -534.378 -113.598 -422.763 -1482.71 PRESSAVG: 3118200 727.915 74.8655 -48.9727 74.8655 650.57 -220.947 -43.7469 -220.158 -1318.71 GPRESSAVG: 3118200 728.526 80.8685 -44.1685 68.5044 650.319 -232.048 -46.7561 -211.426 -1319.56 ENERGY: 3118200 6320.8497 12096.7369 5016.4445 241.0256 -113610.6957 1217.5083 3.2367 0.0000 35346.4468 -53368.4472 309.6836 -88714.8940 -53179.4622 307.9448 -12517.8586 -194.7546 456193.8128 19.9264 19.7607 SMD 3118300 -23.7696 -6.27018 -25.0276 0 0 -54.0118 PRESSURE: 3118300 -11266.4 235.283 154.023 235.283 -11654.6 -299.076 158.185 -298.434 -13211.2 GPRESSURE: 3118300 878.246 74.7131 225.179 17.1202 729.535 -133.139 185.826 -190.315 -984.713 PRESSAVG: 3118300 665.788 60.384 47.211 60.384 559.754 -240.572 50.4895 -238.98 -1246.26 GPRESSAVG: 3118300 660.241 63.0362 48.268 57.2451 572.077 -231.749 53.3206 -242.883 -1246.5 ENERGY: 3118300 6376.2019 12147.5033 5027.5413 238.8777 -113920.1684 1473.6806 4.3037 0.0000 35231.8551 -53420.2049 308.6796 -88652.0600 -53237.5929 308.5003 -12044.0807 207.6893 456061.0124 -6.9048 -4.7263 SMD 3118400 -23.2114 -6.24165 -24.8671 0 0 -65.2366 PRESSURE: 3118400 -11248.5 110.829 5.36654 110.829 -11768.5 -289.708 7.07036 -276.154 -13196.7 GPRESSURE: 3118400 752.507 65.6674 -123.21 94.8579 436.358 -133.803 -18.4945 -45.9546 -1322.88 PRESSAVG: 3118400 727.635 92.5401 -91.2785 92.5401 617.461 -125.249 -91.7096 -118.826 -1328.11 GPRESSAVG: 3118400 722.955 93.3945 -99.6015 89.2225 602.611 -130.484 -89.6368 -118.186 -1320.92 ENERGY: 3118400 6273.9988 12402.4849 5074.4656 239.3661 -113709.2660 1391.0116 3.7228 0.0000 34999.9646 -53324.2515 306.6479 -88324.2161 -53138.1054 307.7616 -12071.2649 -44.6707 456484.2891 5.6621 1.5495 SMD 3118500 -22.847 -6.37816 -25.1235 0 0 -47.4859 PRESSURE: 3118500 -11586.8 -15.4062 -297.714 -15.4062 -12017.9 -230.456 -295.238 -202.254 -13597.2 GPRESSURE: 3118500 524.075 209.577 -283.966 228.179 311.157 78.7277 -205.218 -110.489 -1532.02 PRESSAVG: 3118500 630.95 119.097 -155.988 119.097 618.671 6.96544 -155.413 23.2879 -1304.57 GPRESSAVG: 3118500 633.688 110.017 -147.682 130.541 623.664 1.42696 -150.871 30.7071 -1310.75 ENERGY: 3118500 6404.2209 12225.6713 5091.1173 254.0159 -113566.7018 1220.2522 6.1779 0.0000 35121.6144 -53243.6319 307.7137 -88365.2462 -53064.6312 308.6932 -12400.6605 -232.2641 456537.5403 -18.3148 -17.8002 SMD 3118600 -23.1315 -6.60098 -25.3843 0 0 -29.437 PRESSURE: 3118600 -11594.8 19.4703 -437.587 19.4703 -11417 -446.149 -441.635 -437.238 -13955.7 GPRESSURE: 3118600 417.279 -90.3957 -361.062 20.0342 686.296 -314.55 -334.83 -295.273 -1820.27 PRESSAVG: 3118600 662.952 88.3714 -200.525 88.3714 658.291 -98.8136 -202.772 -81.5395 -1351.09 GPRESSAVG: 3118600 664.287 85.6815 -197.398 90.9797 659.96 -87.4376 -211.256 -89.6452 -1345.17 ENERGY: 3118600 6448.1456 12314.6306 5028.1982 250.2239 -113428.0498 1056.1216 3.5614 0.0000 35207.5027 -53119.6659 308.4662 -88327.1686 -52938.0387 308.6901 -12322.4786 -238.8992 456156.8193 -9.9505 -6.9761 SMD 3118700 -23.5982 -6.56302 -25.3563 0 0 -31.4549 PRESSURE: 3118700 -11376.4 55.075 -287.457 55.075 -11428.5 -529.371 -302.16 -531.459 -13168.2 GPRESSURE: 3118700 667.163 132.866 -245.105 127.454 733.035 -186.069 -300.937 -167.277 -1021.17 PRESSAVG: 3118700 548.952 78.3517 -132.493 78.3517 723.263 -86.6972 -141.1 -80.3868 -1255.53 GPRESSAVG: 3118700 550.942 85.3834 -136.259 72.2667 716.647 -92.0471 -133.945 -70.4942 -1256.68 ENERGY: 3118700 6328.3726 12296.7614 5080.6371 246.2762 -113695.7676 1298.4682 2.3780 0.0000 35288.9014 -53153.9727 309.1794 -88442.8741 -52971.7013 308.8244 -11991.0514 126.3435 455518.6099 5.5615 3.6366 SMD 3118800 -23.845 -6.49317 -25.1381 0 0 -46.6825 PRESSURE: 3118800 -11438.4 22.9753 -111.318 22.9753 -11757.9 -256.519 -132.12 -258.753 -13541.5 GPRESSURE: 3118800 752.214 -23.2755 -238.582 -5.08209 215.464 -112.934 279.098 -81.2051 -1268.05 PRESSAVG: 3118800 605.421 82.2075 -121.637 82.2075 590.632 -104.346 -138.3 -107.475 -1134.37 GPRESSAVG: 3118800 609.575 81.2598 -109.915 87.305 598.096 -104.367 -147.739 -114.808 -1133.55 ENERGY: 3118800 6391.4273 12291.5228 5081.6416 276.5464 -113512.1610 1142.0046 2.0478 0.0000 35154.5419 -53172.4287 308.0022 -88326.9706 -52984.1354 309.1482 -12245.9271 -100.1243 455531.4454 20.5595 24.7072 SMD 3118900 -23.8971 -6.29155 -25.0605 0 0 -52.1456 PRESSURE: 3118900 -11016.6 -48.1941 -103.127 -48.1941 -11745.3 -184.477 -111.682 -186.041 -13175.5 GPRESSURE: 3118900 1160.81 86.853 -55.5709 238.321 674.319 73.183 76.1995 42.5609 -1016.92 PRESSAVG: 3118900 710.909 21.8336 -10.2082 21.8336 599.323 -81.682 -30.7151 -81.7778 -1284.62 GPRESSAVG: 3118900 708.739 29.6928 -21.5848 7.55077 600.732 -87.4013 -10.9663 -82.0191 -1283.17 ENERGY: 3118900 6377.5933 12214.8580 5061.7564 248.5467 -113405.1827 1217.5324 4.0172 0.0000 35143.5405 -53137.3383 307.9058 -88280.8788 -52958.3683 308.7285 -11979.1331 272.7347 455903.4674 8.5367 8.7681 SMD 3119000 -23.6062 -6.38424 -25.1873 0 0 -43.4018 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3119000 -11321.6 51.6436 -120.77 51.6436 -11823 48.0619 -121.771 54.9842 -13005.6 GPRESSURE: 3119000 1096.98 310.007 2.88192 126.208 653.449 88.1145 -15.2035 -35.3135 -860.058 PRESSAVG: 3119000 600.147 51.9279 -171.309 51.9279 550.023 -66.3469 -179.154 -59.2688 -1170.72 GPRESSAVG: 3119000 606.152 42.8426 -170.601 58.4358 542.359 -65.7183 -180.147 -64.1773 -1173.5 TIMING: 3119000 CPU: 72565.4, 0.0233196/step Wall: 72565.4, 0.0233196/step, 18.6622 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3119000 6253.5893 12275.8551 5034.0475 253.2808 -113660.3566 1381.1940 2.3298 0.0000 35322.9875 -53137.0726 309.4780 -88460.0601 -52953.2362 308.7813 -12050.0741 296.7917 456428.1052 -6.8482 -8.3306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3119000 WRITING COORDINATES TO DCD FILE AT STEP 3119000 WRITING COORDINATES TO RESTART FILE AT STEP 3119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3119000 FINISHED WRITING RESTART VELOCITIES SMD 3119100 -23.5996 -6.40059 -25.5368 0 0 -19.1935 PRESSURE: 3119100 -12525.3 -96.4007 -38.3629 -96.4007 -11902.6 -13.3165 -37.0176 -11.951 -13957.8 GPRESSURE: 3119100 -54.2053 22.5122 115.279 71.3828 270.46 20.1485 143.048 -125.216 -1705.32 PRESSAVG: 3119100 656.017 96.0641 -138.427 96.0641 549.258 -5.29416 -136.372 -3.69991 -1144.48 GPRESSAVG: 3119100 649.799 96.9709 -136.922 93.3594 549.982 -2.63413 -153.498 -1.36468 -1144.58 ENERGY: 3119100 6337.8458 12111.3713 5083.5243 253.1152 -113269.9656 1036.5558 1.6391 0.0000 35187.7781 -53258.1360 308.2934 -88445.9141 -53079.6991 308.7510 -12795.2207 -496.3556 457090.5671 20.2638 18.3988 SMD 3119200 -23.2871 -6.05957 -25.178 0 0 -44.1859 PRESSURE: 3119200 -11070.4 115.073 -608.859 115.073 -11580.6 -162.496 -602.839 -173.738 -13335.2 GPRESSURE: 3119200 1190.7 100.321 -273.457 115.534 824.117 -79.8719 -290.643 -136.851 -1070.17 PRESSAVG: 3119200 692.375 93.6859 -112.293 93.6859 575.724 7.08958 -108.33 3.52711 -1221.87 GPRESSAVG: 3119200 694.732 82.6026 -116.83 97.9054 581.403 10.541 -95.6787 4.8308 -1230.24 ENERGY: 3119200 6413.3750 12273.9518 5056.6052 268.3247 -113702.4708 1385.9791 2.5644 0.0000 35033.5195 -53268.1510 306.9419 -88301.6705 -53090.8425 308.8451 -11995.3878 314.8821 455841.8025 15.4096 15.2982 SMD 3119300 -22.737 -6.03321 -25.2674 0 0 -38.0453 PRESSURE: 3119300 -11870.1 -151.543 -156.323 -151.543 -11604.9 14.4512 -146.001 3.38926 -13443.2 GPRESSURE: 3119300 378.251 109.603 -3.56223 109.727 532.109 -111.561 -7.42998 20.5986 -1260.05 PRESSAVG: 3119300 690.754 -5.07803 -135.682 -5.07803 533.545 -36.1646 -126.474 -49.1526 -1162.26 GPRESSAVG: 3119300 684.152 2.56651 -135.013 -12.3007 525.52 -44.3543 -140.95 -42.6804 -1158.93 ENERGY: 3119300 6395.7072 12219.7116 5039.3597 246.3601 -113411.9147 1152.9699 2.4937 0.0000 35034.7134 -53320.5992 306.9524 -88355.3126 -53137.7306 309.2101 -12306.0830 -116.5633 456523.2174 20.6794 16.9154 SMD 3119400 -22.1624 -6.59544 -25.2675 0 0 -38.108 PRESSURE: 3119400 -11828.3 109.104 -259.334 109.104 -11229 -26.5418 -250.704 -42.6977 -13090.4 GPRESSURE: 3119400 545.092 36.2138 -199.748 -24.6804 832.958 23.424 -172.03 -42.1852 -1112.01 PRESSAVG: 3119400 676.183 53.4764 -40.2184 53.4764 474.576 89.1027 -28.8939 75.4944 -1086.04 GPRESSAVG: 3119400 684.655 42.0919 -33.409 59.9746 466.356 91.7635 -28.6946 75.9901 -1085 ENERGY: 3119400 6358.3017 12109.3345 5012.0399 275.8076 -113460.2387 1210.2897 2.5674 0.0000 35094.4596 -53397.4383 307.4758 -88491.8978 -53211.9505 307.9882 -12049.2307 88.6783 456514.7480 21.5731 22.0043 SMD 3119500 -22.6927 -6.0588 -25.3648 0 0 -31.421 PRESSURE: 3119500 -11891.1 228.531 -150.944 228.531 -11841.5 -133.475 -147.258 -143.354 -13238.3 GPRESSURE: 3119500 419.328 -7.25077 -237.559 111.362 333.85 -23.0899 -119.651 -99.7789 -1142.29 PRESSAVG: 3119500 632.779 -66.2996 -82.9497 -66.2996 551.48 -23.4319 -77.8165 -36.8811 -1088.27 GPRESSAVG: 3119500 633.704 -51.081 -99.4583 -77.1576 558.089 -21.9017 -64.1568 -46.0107 -1087 ENERGY: 3119500 6414.4811 12121.6310 5074.3255 244.7545 -113549.8720 1279.2795 2.0671 0.0000 35038.1566 -53375.1766 306.9825 -88413.3332 -53197.9519 307.6877 -12323.6424 -129.7027 455545.2212 31.9970 34.9317 SMD 3119600 -22.547 -6.24547 -25.2304 0 0 -40.8269 PRESSURE: 3119600 -11268.7 146.668 -168.277 146.668 -11865.1 83.6627 -163.594 77.7198 -13409.6 GPRESSURE: 3119600 740.214 -52.728 -108.139 38.6688 340.125 280.9 45.0954 92.4964 -1248.92 PRESSAVG: 3119600 665.257 -20.4037 -47.4293 -20.4037 474.799 106.479 -44.6962 96.5767 -1123.29 GPRESSAVG: 3119600 661.769 -28.1637 -37.4495 -1.96719 474.904 113.458 -54.4742 94.7306 -1121.02 ENERGY: 3119600 6311.3991 12303.0700 4986.2423 228.7045 -113357.3334 1074.0207 2.6467 0.0000 35012.1992 -53439.0509 306.7551 -88451.2501 -53250.6154 307.7114 -12181.1407 -56.1929 455344.0996 5.5874 5.2174 SMD 3119700 -22.9712 -6.26339 -25.7169 0 0 -7.09359 PRESSURE: 3119700 -10820.2 -31.8647 157.606 -31.8647 -11592.5 560.731 162.806 556.012 -13540.1 GPRESSURE: 3119700 810.826 39.9545 97.4186 -85.8495 461.351 484.909 76.0065 269.927 -1192.26 PRESSAVG: 3119700 665.97 0.927462 -14.3739 0.927462 394.37 173.812 -7.68299 167.646 -1123.84 GPRESSAVG: 3119700 661.729 14.198 -12.1169 -5.02889 400.959 161.448 -5.12966 166.544 -1123.4 ENERGY: 3119700 6269.0634 12246.7039 5040.6803 252.2261 -113278.6651 1191.7757 2.7194 0.0000 34955.8467 -53319.6496 306.2614 -88275.4964 -53131.5962 307.5361 -11984.2861 26.6382 456091.5727 -21.1652 -20.2359 SMD 3119800 -22.9135 -6.67448 -25.7776 0 0 -2.94929 PRESSURE: 3119800 -11009.9 44.8602 -78.5058 44.8602 -11229.8 254.924 -70.0179 247.324 -13858.8 GPRESSURE: 3119800 1187.35 76.2307 -136.633 31.2817 974.984 26.0239 40.8512 190.355 -1207.85 PRESSAVG: 3119800 715.242 -87.0079 -69.7981 -87.0079 525.801 186.051 -62.5121 180.06 -1263.29 GPRESSAVG: 3119800 720.553 -91.9174 -74.7679 -90.0974 523.829 187.217 -63.909 188.455 -1258.4 ENERGY: 3119800 6329.2494 12262.4482 4983.7559 232.9050 -113630.8923 1266.6409 2.2980 0.0000 35146.7568 -53406.8380 307.9340 -88553.5949 -53225.9198 308.0537 -12032.8352 318.1634 454389.1677 -7.4169 -4.6737 SMD 3119900 -22.9314 -6.757 -26.0583 0 -0 16.4841 PRESSURE: 3119900 -11172 -32.5254 -7.54767 -32.5254 -11860 -20.3967 8.76165 -33.5793 -13395.6 GPRESSURE: 3119900 1168.61 -17.144 132.808 -22.6752 577.575 85.0983 116.339 -17.3469 -1253.75 PRESSAVG: 3119900 836.548 -39.6217 -56.7163 -39.6217 429.142 71.2341 -45.8155 60.8504 -1332.12 GPRESSAVG: 3119900 838.958 -44.0086 -49.5543 -42.9733 415.202 71.067 -42.4585 56.5504 -1335.76 ENERGY: 3119900 6324.2876 12305.8807 4962.0573 242.3835 -113721.6338 1382.2470 3.5784 0.0000 35094.4095 -53406.7897 307.4754 -88501.1992 -53231.2989 308.1089 -12142.5172 164.1455 454200.5942 -22.1426 -27.1994 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3120000 -22.5645 -6.79312 -25.7551 0 0 -4.64726 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3120000 -11988.2 107.349 300.507 107.349 -12322.5 306.554 305.658 277.285 -13487.4 GPRESSURE: 3120000 215.16 -3.54587 111.785 -151.771 -125.78 423.839 452.076 87.8506 -1547.44 PRESSAVG: 3120000 754.2 -33.8256 -17.0283 -33.8256 427.242 59.1703 -4.50954 37.6681 -1136.28 GPRESSAVG: 3120000 746.457 -36.6396 -13.7544 -32.9367 438.862 65.2346 2.28941 39.1874 -1139.93 TIMING: 3120000 CPU: 72588.6, 0.023252/step Wall: 72588.6, 0.023252/step, 18.6016 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120000 6272.1508 12124.1846 5073.7691 230.0162 -113409.6227 1108.9780 3.9064 0.0000 35200.0126 -53396.6050 308.4006 -88596.6175 -53203.8491 308.4938 -12599.3310 -486.0184 455666.9759 15.0532 15.1310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3120000 WRITING COORDINATES TO DCD FILE AT STEP 3120000 WRITING COORDINATES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART VELOCITIES SMD 3120100 -22.1867 -6.64079 -25.9742 0 -0 10.5062 PRESSURE: 3120100 -11167.4 271.162 104.65 271.162 -11829.2 -13.9158 114.092 -45.1726 -13631.1 GPRESSURE: 3120100 743.133 187.736 135.938 50.6298 210.08 71.4436 -0.568332 160.734 -1470 PRESSAVG: 3120100 837.958 59.8391 31.6543 59.8391 458.426 68.6569 43.9408 39.2279 -1280.64 GPRESSAVG: 3120100 837.105 61.163 28.4169 52.3513 452.263 70.4251 36.6891 46.538 -1280.71 ENERGY: 3120100 6206.9036 12204.3900 4992.4194 274.6032 -113713.0002 1327.0124 3.9163 0.0000 35278.7491 -53425.0062 309.0905 -88703.7553 -53234.1870 308.3158 -12209.2127 -172.2641 455597.0489 5.2471 2.8845 SMD 3120200 -22.3077 -6.80597 -25.5491 0 0 -19.0978 PRESSURE: 3120200 -11247.9 495.711 -321.077 495.711 -11780.5 363.965 -295.278 333.288 -13730.2 GPRESSURE: 3120200 754.871 292.035 -238.822 251.733 256.761 333.348 -62.7271 369.256 -1508.28 PRESSAVG: 3120200 904.318 80.2733 -48.7385 80.2733 345.232 153.676 -33.1356 121.395 -1229.38 GPRESSAVG: 3120200 909.669 75.7575 -47.3457 89.7574 354.02 145.824 -32.0596 120.799 -1225.89 ENERGY: 3120200 6307.4851 12216.8601 5041.7160 246.3517 -113712.5261 1438.4898 4.0602 0.0000 35024.7848 -53432.7783 306.8654 -88457.5631 -53248.7109 308.2539 -12252.8864 -165.5492 455323.1098 6.7251 12.5989 LDB: ============= START OF LOAD BALANCING ============== 72637.6 LDB: ============== END OF LOAD BALANCING =============== 72637.6 SMD 3120300 -22.2619 -6.35396 -25.0037 0 0 -57.0639 PRESSURE: 3120300 -10997.5 -40.1588 -324.248 -40.1588 -11323.5 -182.974 -298.267 -209.326 -13287.6 GPRESSURE: 3120300 1167.76 -76.3333 -150.487 -54.5276 688.675 -35.794 -303.894 -118.281 -861.537 PRESSAVG: 3120300 705.589 29.8616 -62.0802 29.8616 498.967 119.879 -37.4914 92.2436 -1286.18 GPRESSAVG: 3120300 715.154 38.2168 -60.5333 25.0042 501.194 123.379 -35.8567 86.3846 -1287.38 ENERGY: 3120300 6407.5980 12238.2875 5027.4315 265.6668 -113739.7892 1476.5699 3.1705 0.0000 34931.5132 -53389.5518 306.0482 -88321.0650 -53209.7276 308.1581 -11869.5464 331.6320 454219.1191 -27.2082 -23.6777 LDB: ============= START OF LOAD BALANCING ============== 72639.9 LDB: TIME 72639.9 LOAD: AVG 1.54551 MAX 1.59874 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26172 LDB: TIME 72639.9 LOAD: AVG 1.54551 MAX 1.59874 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26172 LDB: ============== END OF LOAD BALANCING =============== 72639.9 SMD 3120400 -21.8761 -6.56686 -25.0929 0 0 -50.9329 PRESSURE: 3120400 -11444 183.125 -118.516 183.125 -11725.8 -258.435 -102.502 -287.047 -13936.7 GPRESSURE: 3120400 721.879 -74.3046 64.5496 104.985 390.027 -183.12 -248.764 75.6951 -1554.52 PRESSAVG: 3120400 755.215 -54.9105 -144.354 -54.9105 531.725 122.28 -124.354 95.654 -1227.8 GPRESSAVG: 3120400 747.336 -61.001 -151.105 -49.1473 533.893 123.697 -131.323 93.1109 -1233.67 ENERGY: 3120400 6363.4615 12383.4041 5032.2089 249.2975 -113446.1250 1221.8108 3.6156 0.0000 34840.4426 -53351.8840 305.2503 -88192.3266 -53170.1896 307.9645 -12368.8626 -147.5395 455112.7751 19.7129 15.8533 SMD 3120500 -21.8861 -6.68059 -25.7718 0 0 -3.83738 PRESSURE: 3120500 -11983.4 37.2195 65.19 37.2195 -11562.7 -102.219 86.0536 -132.167 -13864.9 GPRESSURE: 3120500 606.31 -171.855 168.621 80.8813 736.808 -86.813 -26.7523 27.1306 -1392.74 PRESSAVG: 3120500 753.656 -4.16875 -122.481 -4.16875 554.258 116.493 -106.349 85.9298 -1341.32 GPRESSAVG: 3120500 750.405 8.88533 -120.988 -16.3175 548.735 116.059 -97.8302 92.0576 -1333.28 ENERGY: 3120500 6442.1354 12363.0976 4964.0479 238.2733 -113441.9327 1159.7112 2.9280 0.0000 34889.9545 -53381.7848 305.6841 -88271.7393 -53210.4828 307.8155 -12470.3166 -16.5421 455170.9817 -11.1347 -11.3799 SMD 3120600 -22.4686 -6.59405 -25.663 0 0 -11.4662 PRESSURE: 3120600 -11432.6 -133.354 -106.171 -133.354 -11789.8 139.758 -87.3807 115.991 -13263.6 GPRESSURE: 3120600 982.511 -77.5218 39.757 -36.2264 628.622 202.069 -106.411 60.3692 -998.112 PRESSAVG: 3120600 725.945 -32.6726 -201.818 -32.6726 477.825 25.7003 -179.877 -2.3075 -1186.29 GPRESSAVG: 3120600 727.084 -47.856 -203.077 -26.1136 479.058 28.151 -176.114 -10.4039 -1191.46 ENERGY: 3120600 6440.0230 12215.0288 5044.3796 244.0397 -113181.6576 1049.2535 2.8247 0.0000 34852.2259 -53333.8824 305.3535 -88186.1083 -53154.3612 307.8770 -12161.9841 204.3404 455228.6829 5.8264 4.8932 SMD 3120700 -22.4649 -6.69707 -25.6203 0 0 -14.4993 PRESSURE: 3120700 -11992.7 -48.5997 -170.131 -48.5997 -12356.5 165.733 -155.989 149.022 -13435 GPRESSURE: 3120700 467.315 51.6773 -64.1466 -84.4685 17.1164 67.5708 -155.924 170.142 -1325.58 PRESSAVG: 3120700 718.644 -2.64926 -144.172 -2.64926 499.277 105.636 -128.997 88.2518 -1243.81 GPRESSAVG: 3120700 716.542 -0.275504 -140.731 5.07543 500.024 101.733 -126.429 94.7002 -1244.69 ENERGY: 3120700 6436.3797 12305.9881 4913.2523 249.0664 -113499.7083 1250.9392 2.0255 0.0000 35021.5462 -53320.5110 306.8370 -88342.0572 -53144.8533 308.5437 -12594.7476 -280.3836 455010.5626 -8.6288 -9.3758 SMD 3120800 -22.1216 -6.75942 -25.3124 0 0 -35.959 PRESSURE: 3120800 -11518.3 358.525 -446.897 358.525 -11735.1 183.339 -437.114 161.633 -13576.8 GPRESSURE: 3120800 584.861 270.986 -263.262 97.7919 438.229 11.0347 -239.986 63.6809 -1445.63 PRESSAVG: 3120800 671.224 48.5865 -148.918 48.5865 526.582 167.319 -141.291 148.951 -1245.99 GPRESSAVG: 3120800 677.552 42.3189 -142.778 45.2536 527.03 171.647 -151.639 141.506 -1252.88 ENERGY: 3120800 6339.3718 12281.8841 5006.7870 240.4867 -113380.9102 1149.1109 2.7750 0.0000 35068.8964 -53291.5982 307.2519 -88360.4946 -53103.6558 308.8737 -12276.7397 -140.8456 455502.1961 -16.0617 -16.1001 SMD 3120900 -22.0725 -6.52963 -25.1735 0 0 -45.6843 PRESSURE: 3120900 -11450.9 112.894 250.039 112.894 -11531.7 415.387 262.975 398.4 -13712.7 GPRESSURE: 3120900 706.079 3.04538 146.481 61.8676 634.839 118.936 299.73 111.765 -1494.37 PRESSAVG: 3120900 772.854 54.0173 -78.0965 54.0173 620.188 180.751 -64.1784 162.285 -1316.79 GPRESSAVG: 3120900 769.631 57.9178 -83.9939 47.3551 611.024 177.488 -70.4715 172.988 -1309.69 ENERGY: 3120900 6418.2061 12214.5679 4988.6563 244.9695 -113611.4546 1217.8616 1.7308 0.0000 35310.6370 -53214.8254 309.3698 -88525.4624 -53027.0363 308.9928 -12231.7665 -51.1495 454320.1424 25.4178 23.6560 SMD 3121000 -21.8644 -6.0421 -24.8568 0 0 -67.754 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3121000 -11488.7 101.877 -314.492 101.877 -12099.2 9.89338 -291.307 -1.56178 -14369.1 GPRESSURE: 3121000 538.899 20.5621 -306.775 -8.1648 218.359 -150.292 -157.91 -160.937 -2132.04 PRESSAVG: 3121000 682.376 15.3111 -154.849 15.3111 634.211 310.115 -137.74 296.509 -1309.99 GPRESSAVG: 3121000 677.422 22.1003 -152.085 24.0934 642.235 301.49 -126.33 299.206 -1311.54 TIMING: 3121000 CPU: 72611.8, 0.023198/step Wall: 72611.8, 0.023198/step, 18.552 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3121000 6385.2541 12398.1925 5020.5810 238.9257 -113205.2391 901.3185 2.4553 0.0000 35116.2227 -53142.2892 307.6665 -88258.5120 -52951.8237 309.0569 -12652.3205 -458.2612 456881.9132 2.1992 2.7070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3121000 WRITING COORDINATES TO DCD FILE AT STEP 3121000 WRITING COORDINATES TO RESTART FILE AT STEP 3121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3121000 FINISHED WRITING RESTART VELOCITIES SMD 3121100 -22.1174 -6.05211 -25.0058 0 0 -57.474 PRESSURE: 3121100 -11050 -386.334 -29.4573 -386.334 -10632.8 456.598 -24.2652 448.863 -12999.3 GPRESSURE: 3121100 1172.22 -270.795 -63.7261 -240.186 1332.88 261.813 -92.0916 342.35 -851.399 PRESSAVG: 3121100 674.618 44.5346 -27.9617 44.5346 628.516 126.824 -16.327 118.86 -1263.52 GPRESSAVG: 3121100 675.11 45.5928 -26.3226 42.7641 629.675 134.919 -20.9913 120.39 -1264.81 ENERGY: 3121100 6348.7237 12288.0795 5046.4581 247.0502 -113664.9136 1465.9626 1.9502 0.0000 35199.6868 -53067.0024 308.3978 -88266.6892 -52880.1769 309.8123 -11560.6747 551.2323 455402.5980 13.2055 13.3239 SMD 3121200 -22.2682 -6.16001 -25.2614 0 0 -39.7847 PRESSURE: 3121200 -11042.9 -500.865 -74.664 -500.865 -11363.3 681.43 -69.7957 670.151 -13110 GPRESSURE: 3121200 872.34 -326.559 -173.693 -62.0493 727.779 452.667 -66.8174 289.106 -832.278 PRESSAVG: 3121200 737.581 3.39833 3.78574 3.39833 528.688 242.725 10.6235 234.54 -1309.72 GPRESSAVG: 3121200 747.677 3.24466 3.09963 -2.12664 529.03 234.421 8.79436 226.612 -1307.58 ENERGY: 3121200 6315.6873 12277.9554 4992.2614 247.7112 -113456.4767 1213.6428 2.0990 0.0000 35346.0308 -53061.0888 309.6799 -88407.1196 -52872.9736 309.5128 -11838.7328 255.9469 456400.1766 -14.4844 -10.2892 SMD 3121300 -22.2784 -6.28215 -25.3187 0 0 -35.8723 PRESSURE: 3121300 -11480.7 -63.448 44.3411 -63.448 -11329 -11.0643 52.9454 -20.456 -13554.2 GPRESSURE: 3121300 645.903 48.2419 -46.5995 106.499 705.568 228.039 20.5087 -3.57391 -1404.23 PRESSAVG: 3121300 647.658 3.6958 -29.4113 3.6958 621.955 131.438 -23.1025 122.897 -1326.52 GPRESSAVG: 3121300 640.205 -3.86899 -28.4519 6.01287 623.684 136.303 -23.9747 126.585 -1323.47 ENERGY: 3121300 6397.7427 12294.7460 5058.0419 278.2315 -113645.7504 1391.6580 2.3550 0.0000 35126.3490 -53096.6262 307.7552 -88222.9752 -52909.9320 309.5246 -12121.3074 -17.5875 456125.0307 -18.9684 -19.8594 SMD 3121400 -21.8167 -6.4134 -25.5696 0 0 -18.5101 PRESSURE: 3121400 -11750.8 -122.159 188.895 -122.159 -11937 270.783 199.261 264.527 -13618.8 GPRESSURE: 3121400 435.106 88.4502 193.557 -39.2304 244.289 250.479 54.5258 410.986 -1482.57 PRESSAVG: 3121400 795.197 26.3255 -47.2171 26.3255 573.845 70.9248 -37.3295 62.3461 -1285.55 GPRESSAVG: 3121400 803.735 26.9575 -51.3391 18.1037 568.072 70.7083 -37.2324 63.0232 -1283.58 ENERGY: 3121400 6419.8902 12195.6100 5022.0861 258.2324 -113230.8928 950.1610 1.9958 0.0000 35256.1545 -53126.7628 308.8925 -88382.9173 -52947.0866 309.4213 -12435.5012 -267.7257 456643.6986 27.8310 29.4084 SMD 3121500 -22.3217 -6.44548 -25.4806 0 0 -24.7649 PRESSURE: 3121500 -11585.5 116.673 -84.734 116.673 -12173 483.905 -66.8507 470.718 -13205.3 GPRESSURE: 3121500 677.412 153.065 29.317 130.45 319.926 287.723 -125.382 221.977 -1151.63 PRESSAVG: 3121500 740.528 -69.2275 -115.092 -69.2275 497.596 165.98 -103.747 155.428 -1138.26 GPRESSAVG: 3121500 736.962 -63.6886 -121.456 -70.0887 503.01 174.304 -98.1168 154.791 -1141.71 ENERGY: 3121500 6369.5750 12367.9028 4976.8911 246.7940 -113428.8474 1068.9423 2.0866 0.0000 35261.4725 -53135.1832 308.9391 -88396.6556 -52948.7590 309.4879 -12321.2945 -51.4306 455908.3644 33.2891 32.7545 SMD 3121600 -22.3496 -6.42674 -25.1679 0 0 -46.5593 PRESSURE: 3121600 -11136.4 163.301 -154.483 163.301 -11891.3 199.028 -137.107 183.417 -13669.1 GPRESSURE: 3121600 957.091 -85.8728 146.709 -85.2127 227.71 116.245 -62.601 -20.9768 -1394.8 PRESSAVG: 3121600 749.138 -47.0516 -20.3333 -47.0516 556.423 93.7126 -0.758223 78.6385 -1331.43 GPRESSAVG: 3121600 737.191 -50.0139 -21.1433 -38.68 551.599 90.8745 -7.97732 71.7635 -1327.56 ENERGY: 3121600 6333.8140 12201.6585 4972.2958 250.4927 -113159.5370 1058.4739 2.5032 0.0000 35158.5279 -53181.7711 308.0372 -88340.2989 -52994.8980 309.4641 -12232.2545 -70.0011 456831.6402 -8.6241 -12.9221 SMD 3121700 -22.1273 -6.29461 -25.2977 0 0 -37.6087 PRESSURE: 3121700 -11068 329.736 -71.0498 329.736 -11204.4 30.4831 -62.8955 20.0416 -13714.2 GPRESSURE: 3121700 1088.9 73.7136 -49.0435 61.5301 868.234 186.072 -138.779 156.051 -1482.67 PRESSAVG: 3121700 800.961 71.6064 -62.369 71.6064 548.249 209.017 -50.1694 198.677 -1401.82 GPRESSAVG: 3121700 805.926 65.4802 -59.7842 71.8723 546.473 220.064 -44.931 189.109 -1404.82 ENERGY: 3121700 6412.6383 12267.0085 4988.9018 260.5781 -113739.7624 1353.8564 2.2525 0.0000 35178.0781 -53276.4488 308.2084 -88454.5269 -53093.7462 308.4158 -11995.5244 158.1575 455927.6355 -17.5375 -17.4740 SMD 3121800 -22.0578 -6.58274 -25.4328 0 0 -28.2939 PRESSURE: 3121800 -11563.8 56.7515 -2.63207 56.7515 -11987.4 354.299 5.94239 349.837 -13269.2 GPRESSURE: 3121800 961.255 7.16458 -85.0964 18.2623 567.521 149.402 72.9292 443.202 -837.175 PRESSAVG: 3121800 737.844 79.545 -120.615 79.545 531.789 162.958 -108.22 155.333 -1251.93 GPRESSAVG: 3121800 740.852 91.0909 -119.172 69.9113 544.634 154.471 -115.336 163.568 -1259 ENERGY: 3121800 6325.6774 12262.4320 4998.2421 271.3649 -113789.1630 1331.9839 1.4272 0.0000 35225.8543 -53372.1812 308.6270 -88598.0355 -53181.1181 308.4040 -12273.4738 230.5335 455412.5122 5.9022 8.8277 SMD 3121900 -22.107 -6.74551 -25.8199 0 0 -1.46321 PRESSURE: 3121900 -11340.5 -80.3384 111.139 -80.3384 -11434.7 130.466 106.742 117.876 -13348.2 GPRESSURE: 3121900 912.1 -306.468 -59.2088 -160.925 864.694 63.1577 -88.4622 -47.4262 -1045.71 PRESSAVG: 3121900 754.523 -24.4805 -193.247 -24.4805 524.908 187.463 -189.253 181.975 -1252.61 GPRESSAVG: 3121900 752.479 -25.4814 -196.179 -27.2036 523.191 180.59 -176.451 191.303 -1251.96 ENERGY: 3121900 6364.9619 12237.5003 4962.2076 238.5084 -113545.3071 1252.4989 1.8915 0.0000 35156.0713 -53331.6671 308.0156 -88487.7385 -53149.0442 308.0725 -12041.1612 243.6955 455192.6197 8.9402 7.9040 SMD 3122000 -21.8645 -6.73607 -25.3952 0 0 -31.0449 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3122000 -11317.2 225.704 -129.233 225.704 -11655.8 291.499 -138.086 273.767 -13793.6 GPRESSURE: 3122000 891.466 38.0281 -22.6328 73.262 623.47 134.052 -200.428 354.396 -1457.21 PRESSAVG: 3122000 708.232 39.7769 -91.3016 39.7769 513.375 175.158 -101.625 160.135 -1245.42 GPRESSAVG: 3122000 706.795 37.1231 -85.7347 55.746 501.819 182.246 -107.584 147.092 -1243.01 TIMING: 3122000 CPU: 72635.1, 0.0232498/step Wall: 72635.1, 0.0232498/step, 18.5869 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3122000 6320.1361 12341.5506 4998.0710 263.7464 -113661.7278 1436.6835 3.6484 0.0000 35018.5448 -53279.3470 306.8107 -88297.8918 -53092.2417 308.4748 -12255.5146 19.2412 454458.0236 -7.9371 -11.4648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3122000 WRITING COORDINATES TO DCD FILE AT STEP 3122000 WRITING COORDINATES TO RESTART FILE AT STEP 3122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3122000 FINISHED WRITING RESTART VELOCITIES SMD 3122100 -21.542 -6.63078 -25.1124 0 0 -50.7629 PRESSURE: 3122100 -11629.8 122.641 -574.281 122.641 -12097.6 215.75 -582.061 202.707 -13870.6 GPRESSURE: 3122100 783.408 58.2138 -633.258 184.61 426.47 109.758 -196.3 232.43 -1435.82 PRESSAVG: 3122100 832.499 23.2134 -100.152 23.2134 450.325 232.784 -104.533 217.774 -1338.03 GPRESSAVG: 3122100 833.548 21.1246 -100.411 20.1931 451.017 230.083 -106 224.874 -1330.23 ENERGY: 3122100 6353.4114 12200.7029 5009.1592 241.5957 -113424.9806 1186.6927 1.8405 0.0000 35154.4996 -53277.0788 308.0019 -88431.5783 -53099.7601 308.3097 -12532.6738 -75.3150 455036.1185 -18.4013 -15.2226 SMD 3122200 -21.6144 -6.81878 -25.0334 0 0 -56.3222 PRESSURE: 3122200 -11622.7 -134.467 -40.8865 -134.467 -11931.4 -145.223 -38.2552 -150.399 -12845.8 GPRESSURE: 3122200 852.081 -47.4814 -31.5729 -51.0851 568.474 -169.781 17.2736 -130.733 -1005.18 PRESSAVG: 3122200 695.513 -22.6175 -40.3369 -22.6175 544.919 173.328 -43.873 163.764 -1209.51 GPRESSAVG: 3122200 699.639 -8.33144 -34.7155 -26.6625 544.228 169.923 -43.0453 166.994 -1222.26 ENERGY: 3122200 6347.9307 12213.1378 5048.4237 231.6443 -113174.5588 1086.5372 1.9467 0.0000 35042.4215 -53202.5169 307.0199 -88244.9384 -53023.2057 308.4686 -12133.2928 138.4580 455638.6647 10.3072 7.2024 SMD 3122300 -21.4289 -6.14335 -25.264 0 0 -40.3698 PRESSURE: 3122300 -11331.7 208.904 -349.855 208.904 -11532 216.799 -345.925 198.136 -13518.6 GPRESSURE: 3122300 828.787 69.2714 -168.226 144.047 446.609 187.567 -265.88 139.217 -1441.31 PRESSAVG: 3122300 671.738 -4.05338 60.3235 -4.05338 576.678 136.375 64.2576 122.244 -1266.28 GPRESSAVG: 3122300 667.304 -9.48192 56.2455 3.57509 581.782 141.929 66.9307 120.713 -1268.85 ENERGY: 3122300 6298.3164 12270.2204 4982.7572 249.7627 -113325.0293 1182.8389 2.3296 0.0000 35270.1531 -53068.6510 309.0151 -88338.8042 -52888.7818 309.1331 -12127.4044 -55.3035 455608.1604 -5.9558 -6.5871 SMD 3122400 -21.6329 -6.81095 -25.5806 0 0 -18.437 PRESSURE: 3122400 -11399.9 -146.11 -299.983 -146.11 -11637.5 -159.943 -293.529 -173.637 -13834.1 GPRESSURE: 3122400 764.802 -14.3324 -212.313 114.296 406.117 115.023 55.3457 74.8247 -1413.99 PRESSAVG: 3122400 652.312 -68.7838 -105.122 -68.7838 536.181 147.141 -100.64 130.284 -1132.35 GPRESSAVG: 3122400 664.844 -75.7135 -113.21 -70.4628 535.484 145.027 -100.34 124.216 -1129.42 ENERGY: 3122400 6336.8101 12232.2593 5062.4469 269.4498 -113143.6877 978.3124 2.6663 0.0000 35225.0207 -53036.7223 308.6197 -88261.7429 -52844.1372 309.6288 -12290.4892 -81.0230 456054.8821 18.7147 23.6352 SMD 3122500 -21.4495 -6.14951 -25.4833 0 0 -25.2667 PRESSURE: 3122500 -11589.3 -626.28 -751.617 -626.28 -11807.1 46.0545 -761.024 43.1501 -13572.8 GPRESSURE: 3122500 705.481 -357.757 -495.626 -132.138 388.475 73.3147 -384.63 183.332 -1288.19 PRESSAVG: 3122500 723.836 -114.333 -92.5933 -114.333 421.017 16.8443 -95.9105 10.9885 -1170.15 GPRESSAVG: 3122500 707.275 -114.292 -85.5084 -116.466 422.768 10.1746 -93.0868 20.6716 -1160.72 ENERGY: 3122500 6442.7937 12192.5452 5042.5268 244.2416 -113437.6521 1197.9489 1.2918 0.0000 35293.5832 -53022.7208 309.2204 -88316.3040 -52846.5376 310.2059 -12323.0865 -64.7442 455438.7241 -8.4333 -10.2249 SMD 3122600 -21.7083 -6.30498 -25.4925 0 0 -24.7013 PRESSURE: 3122600 -11279.1 -23.2566 -227.735 -23.2566 -11136.5 191.462 -243.407 186.3 -12832.9 GPRESSURE: 3122600 1200.68 -8.45779 -175.503 282.296 1126.76 84.0544 -171.47 38.1906 -678.21 PRESSAVG: 3122600 769.587 -117.468 -86.2976 -117.468 476.151 262.609 -97.7567 256.867 -1256.06 GPRESSAVG: 3122600 774.826 -121.049 -99.0033 -114.654 478.508 272.703 -89.0982 250.359 -1261.61 ENERGY: 3122600 6335.4412 12289.3613 5043.0148 251.1427 -113482.3208 1371.2215 1.3547 0.0000 35247.5140 -52943.2706 308.8168 -88190.7846 -52760.0671 309.3196 -11749.4862 549.7404 455011.1641 -3.4414 -2.7573 SMD 3122700 -21.8468 -6.33774 -25.8374 0 0 -0.804878 PRESSURE: 3122700 -11346.7 389.648 205.968 389.648 -11639.5 381.669 199.032 376.866 -13539.4 GPRESSURE: 3122700 916.212 235.74 188.883 221.245 699.732 378.124 52.4887 304.795 -1399.4 PRESSAVG: 3122700 751.875 -78.2036 -32.4701 -78.2036 457.222 49.8539 -41.9745 48.0195 -1233.9 GPRESSAVG: 3122700 751.331 -77.7546 -14.9363 -88.0522 463.083 36.7638 -57.6993 53.1178 -1229.62 ENERGY: 3122700 6342.2058 12281.4852 5016.3044 262.4298 -113357.3426 1320.7329 2.7663 0.0000 35336.1734 -52795.2446 309.5936 -88131.4180 -52612.6215 309.7583 -12175.2062 72.1817 456128.9569 -8.2676 -5.0702 SMD 3122800 -21.9954 -6.48452 -25.9066 0 -0 3.93494 PRESSURE: 3122800 -11416.8 -11.0467 78.5993 -11.0467 -12304.3 353.55 72.9918 345.89 -13286.5 GPRESSURE: 3122800 777.408 85.0142 18.5032 21.4441 341.681 269.328 41.9472 78.0433 -1252.34 PRESSAVG: 3122800 767.58 -40.3571 -12.2586 -40.3571 371.917 133.093 -20.4249 124.963 -1203.02 GPRESSAVG: 3122800 764.975 -41.0375 -23.9968 -34.3644 360.066 132.071 -13.5634 123.983 -1211.31 ENERGY: 3122800 6246.8823 12261.7984 4994.7109 258.9752 -113350.4442 1149.0948 2.3294 0.0000 35542.5327 -52894.1206 311.4016 -88436.6532 -52702.9647 310.4027 -12335.8669 -44.4177 456624.1929 -21.1744 -28.7558 SMD 3122900 -21.6418 -6.24825 -25.3179 0 0 -37.041 PRESSURE: 3122900 -11822 -399.799 10.3702 -399.799 -12023.1 -35.2988 13.5267 -43.5435 -13693.5 GPRESSURE: 3122900 425.554 -105.772 180.801 -187.136 159.915 150.235 30.1131 -64.9682 -1682.38 PRESSAVG: 3122900 737.411 -54.9385 -3.22623 -54.9385 430.887 98.2606 -4.83678 91.939 -1212.8 GPRESSAVG: 3122900 738.52 -48.6915 -5.86092 -46.6965 431.111 110.142 -15.3616 97.3421 -1212.18 ENERGY: 3122900 6437.4677 12347.7162 5028.2144 255.6686 -113280.4840 1048.3066 1.3566 0.0000 35253.4828 -52908.2712 308.8691 -88161.7540 -52722.9572 309.9074 -12512.8730 -365.6359 456934.3254 -14.8355 -14.1816 SMD 3123000 -21.6428 -6.49244 -24.6134 0 0 -86.0562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3123000 -11195.4 38.9885 67.3647 38.9885 -11815.9 179.811 68.3784 161.607 -12642.2 GPRESSURE: 3123000 813.72 -108.225 86.7189 -185.027 388.217 29.8185 284.137 189.46 -781.419 PRESSAVG: 3123000 762.571 12.1075 -53.0628 12.1075 497.025 129.801 -50.8692 115.044 -1303.98 GPRESSAVG: 3123000 758.509 3.52834 -56.4919 7.75937 499.084 125.218 -35.8808 116.613 -1303.77 TIMING: 3123000 CPU: 72658.3, 0.0232852/step Wall: 72658.3, 0.0232852/step, 18.6087 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3123000 6406.7026 12246.6463 4992.1523 246.4680 -113582.0915 1360.9028 2.2735 0.0000 35412.1644 -52914.7815 310.2594 -88326.9459 -52729.8899 310.1722 -11884.5093 140.1730 456199.6235 -14.7952 -15.3932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3123000 WRITING COORDINATES TO DCD FILE AT STEP 3123000 WRITING COORDINATES TO RESTART FILE AT STEP 3123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3123000 FINISHED WRITING RESTART VELOCITIES SMD 3123100 -21.2054 -6.05772 -24.9778 0 0 -60.806 PRESSURE: 3123100 -11541.9 -41.9454 61.2652 -41.9454 -11664.5 140.092 66.8573 126.638 -13238.5 GPRESSURE: 3123100 813.108 -21.4755 229.712 -17.9334 681.77 216.924 239.156 394.536 -949.246 PRESSAVG: 3123100 732.455 -1.8833 14.3945 -1.8833 427.757 60.736 15.6493 43.2626 -1228.97 GPRESSAVG: 3123100 739.615 8.66837 21.9211 -4.94357 431.915 67.9023 9.02525 36.9118 -1226.63 ENERGY: 3123100 6327.7557 12324.8186 5032.8734 240.2570 -113647.0940 1354.9921 2.7612 0.0000 35427.8067 -52935.8292 310.3964 -88363.6359 -52744.3913 310.5092 -12148.3088 181.8773 455569.0736 -22.9197 -18.3673 SMD 3123200 -20.8578 -6.4648 -24.9366 0 0 -63.7371 PRESSURE: 3123200 -11482.1 167.551 17.4289 167.551 -12245.1 241.178 14.9408 230.435 -13172.2 GPRESSURE: 3123200 817.431 47.4436 7.29953 -101.661 269.78 154.794 61.5192 113.846 -966.688 PRESSAVG: 3123200 786.3 -38.4801 -60.2818 -38.4801 378.827 92.6289 -58.7794 80.3299 -1074.74 GPRESSAVG: 3123200 782.238 -44.9993 -47.5146 -35.5027 383.707 89.1315 -56.6582 81.2429 -1072.21 ENERGY: 3123200 6266.0803 12259.1114 5003.4164 249.4235 -113598.9566 1298.3486 3.1824 0.0000 35573.1554 -52946.2386 311.6699 -88519.3940 -52756.0356 310.3668 -12299.8237 40.1743 456936.0642 30.1303 31.2440 SMD 3123300 -20.9095 -6.14552 -24.8774 0 0 -67.9241 PRESSURE: 3123300 -10789.5 -75.0116 103.774 -75.0116 -11928.2 -107.499 96.2169 -112.68 -13049.2 GPRESSURE: 3123300 1332.17 -171.26 -90.4306 -79.6565 509.872 -127.295 250.255 -130.197 -855.962 PRESSAVG: 3123300 806.546 29.332 -80.2364 29.332 459.684 80.9031 -91.9013 71.6445 -1154.01 GPRESSAVG: 3123300 798.669 32.4389 -90.7545 28.8281 461.48 85.2893 -104.893 57.1496 -1156.62 ENERGY: 3123300 6351.9880 12295.5634 5027.8452 251.4002 -113758.6459 1451.0006 3.1274 0.0000 35356.1851 -53021.5361 309.7689 -88377.7211 -52832.0005 309.7030 -11922.3141 328.6935 455889.5642 37.4073 34.5091 SMD 3123400 -20.8784 -6.17651 -24.9237 0 0 -64.7764 PRESSURE: 3123400 -11264.4 129.089 66.6305 129.089 -12218.5 -48.5468 51.3326 -66.028 -13530.4 GPRESSURE: 3123400 953.348 -33.4428 36.759 96.7237 245.241 -233.782 273.926 9.56556 -1255.9 PRESSAVG: 3123400 784.508 81.5108 -100.242 81.5108 425.523 94.0683 -110.416 84.3403 -1231.4 GPRESSAVG: 3123400 792.348 87.7882 -90.942 80.5412 413.254 92.086 -97.0478 106.539 -1234.79 ENERGY: 3123400 6498.6234 12252.2103 4958.5931 250.7920 -113560.0887 1286.9202 3.5987 0.0000 35305.7479 -53003.6031 309.3270 -88309.3509 -52819.5265 309.3558 -12337.7721 -19.1045 456533.6315 -7.1227 -9.7287 SMD 3123500 -21.1491 -6.32952 -25.2811 0 0 -40.0161 PRESSURE: 3123500 -11388.7 177.807 304.39 177.807 -11809.8 -38.0767 291.65 -63.4022 -13313 GPRESSURE: 3123500 722.478 55.1341 111.409 188.942 307.107 23.1381 116.167 -191.557 -1327.62 PRESSAVG: 3123500 726.988 50.6512 11.6054 50.6512 500.736 16.7246 -7.0863 -1.71502 -1281.26 GPRESSAVG: 3123500 726.814 49.245 -1.88541 57.6554 501.398 5.54466 -9.95787 -5.91608 -1282.06 ENERGY: 3123500 6356.5429 12384.3120 4992.7000 239.6150 -113073.1566 961.3309 3.4528 0.0000 35177.1270 -52958.0759 308.2001 -88135.2029 -52771.5864 310.0511 -12170.5139 -99.3464 456912.5776 -17.8454 -17.9499 SMD 3123600 -21.6415 -6.53285 -25.6664 0 0 -13.3155 PRESSURE: 3123600 -11891.6 263.942 60.9895 263.942 -11746 376.477 43.3366 360.154 -13190.5 GPRESSURE: 3123600 203.971 193.443 -104.174 -27.5997 242.687 169.303 -29.9484 161.636 -1312.79 PRESSAVG: 3123600 612.251 43.4883 -98.0174 43.4883 556.566 87.5495 -111.104 68.9691 -1197.51 GPRESSAVG: 3123600 608.477 38.8527 -93.157 40.5259 556.089 96.6097 -112.032 62.1607 -1201.43 ENERGY: 3123600 6312.7929 12315.2416 5036.6374 264.7327 -113399.5060 1091.3338 2.5039 0.0000 35424.0427 -52952.2210 310.3634 -88376.2637 -52767.6028 310.2422 -12276.0206 -288.7107 457065.2484 -9.5651 -12.2887 SMD 3123700 -22.306 -6.50144 -26.0526 0 -0 13.4479 PRESSURE: 3123700 -11217.3 43.1827 191.805 43.1827 -11497.7 99.9737 172.404 93.7779 -13382.6 GPRESSURE: 3123700 929.951 62.1211 56.0631 11.8757 546.179 237.836 35.4545 98.844 -1193.7 PRESSAVG: 3123700 622.22 34.5987 -93.9003 34.5987 495.86 161.314 -110.864 150.077 -1113.36 GPRESSAVG: 3123700 630.78 34.1382 -96.4099 28.0281 498.422 150.937 -104.754 158.815 -1109.3 ENERGY: 3123700 6450.5112 12195.7911 5017.3867 245.6420 -113673.2819 1474.1822 3.2923 0.0000 35346.7236 -52939.7528 309.6860 -88286.4764 -52752.8112 310.2290 -12032.5297 94.1422 456788.3750 1.5736 6.6330 SMD 3123800 -22.7225 -6.23883 -25.9056 0 -0 3.16561 PRESSURE: 3123800 -11812.6 40.8403 -27.0961 40.8403 -11487.8 38.32 -46.3356 26.0106 -13377.4 GPRESSURE: 3123800 334.983 -32.8558 -89.0882 14.3807 599.12 107.269 -143.649 42.8883 -1478.55 PRESSAVG: 3123800 567.352 12.0193 -18.4959 12.0193 581.409 154.934 -39.5087 147.441 -1096.85 GPRESSAVG: 3123800 571.077 7.54006 -18.4022 16.7221 586.736 177.021 -38.5231 145.236 -1090.98 ENERGY: 3123800 6413.2286 12290.7887 5037.3401 242.9868 -113490.1217 1322.4625 2.8199 0.0000 35141.4020 -53039.0932 307.8871 -88180.4952 -52857.9506 309.9234 -12225.9304 -181.4809 457795.7938 17.3049 22.2784 SMD 3123900 -22.5831 -5.99095 -24.9194 0 0 -65.42 PRESSURE: 3123900 -11718 60.1016 -494.163 60.1016 -11277.1 34.6025 -518.295 20.4611 -13064.1 GPRESSURE: 3123900 573.066 23.0662 -285.728 -173.02 851.326 38.5395 -446.236 63.4758 -1027.76 PRESSAVG: 3123900 590.57 49.099 -60.0967 49.099 543.94 171.879 -81.0389 159.234 -1136.03 GPRESSAVG: 3123900 588.043 51.6919 -58.0644 42.8223 539.912 161.683 -78.1315 158.684 -1137.99 ENERGY: 3123900 6310.5048 12455.0637 5054.6064 253.6848 -113659.9789 1245.2673 3.6608 0.0000 35280.9987 -53056.1924 309.1102 -88337.1911 -52867.4134 309.8059 -12019.7610 132.2119 455731.2177 -0.5082 -3.3447 SMD 3124000 -22.8598 -5.6625 -24.048 0 0 -126.032 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3124000 -11596.1 385.846 -395.584 385.846 -12238.6 -14.2875 -410.765 -17.7949 -13477.2 GPRESSURE: 3124000 808.081 179.732 -239.306 57.8507 227.37 147.114 -355.014 75.8639 -1146.78 PRESSAVG: 3124000 560.852 51.9784 -78.1168 51.9784 563.233 65.139 -100.294 53.7832 -1119.5 GPRESSAVG: 3124000 558.035 52.2701 -83.625 53.3848 567.745 57.3903 -100.805 49.9607 -1121.68 TIMING: 3124000 CPU: 72681.6, 0.0232865/step Wall: 72681.6, 0.0232865/step, 18.6033 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3124000 6372.3708 12193.2194 5029.6911 260.7329 -113247.2238 1049.3890 3.4574 0.0000 35271.1770 -53067.1862 309.0241 -88338.3632 -52877.3160 309.5874 -12437.2904 -37.1082 456294.1824 1.5289 1.3657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3124000 WRITING COORDINATES TO DCD FILE AT STEP 3124000 WRITING COORDINATES TO RESTART FILE AT STEP 3124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3124000 FINISHED WRITING RESTART VELOCITIES SMD 3124100 -23.2219 -4.89218 -23.548 0 0 -160.845 PRESSURE: 3124100 -11784.1 100.09 -164.137 100.09 -12038.5 386.871 -182.619 389.543 -13737.8 GPRESSURE: 3124100 577.44 142.508 -55.033 93.768 157.888 337.317 -271.861 114.824 -1462.78 PRESSAVG: 3124100 675.743 33.8102 -97.6952 33.8102 397.585 154.761 -114.991 154.593 -1132.65 GPRESSAVG: 3124100 675.705 30.9833 -88.8349 32.6446 395.137 151.548 -123.332 154.086 -1131.69 ENERGY: 3124100 6392.6101 12375.6734 5069.5473 243.6894 -113322.1597 968.4281 2.9638 0.0000 35179.1261 -53090.1216 308.2176 -88269.2477 -52908.0469 309.2985 -12520.1486 -242.4834 455876.3015 -19.7752 -20.2820 SMD 3124200 -23.2937 -4.53656 -23.8413 0 0 -140.536 PRESSURE: 3124200 -11974.2 -40.9928 -102.67 -40.9928 -11592.1 -17.6492 -125.695 -18.8937 -13122.4 GPRESSURE: 3124200 581.387 45.8568 -36.3604 -61.2883 662.84 -49.9432 -141.651 158.44 -1144.4 PRESSAVG: 3124200 635.884 51.3176 -80.9542 51.3176 536.751 29.7936 -103.423 28.2624 -1216.26 GPRESSAVG: 3124200 631.953 50.0129 -89.4351 58.7391 535.995 30.3797 -103.127 32.9243 -1220.82 ENERGY: 3124200 6353.5922 12265.4381 5069.4684 255.6227 -113504.9846 1381.7357 2.8943 0.0000 35143.8800 -53032.3533 307.9088 -88176.2333 -52848.7074 309.8637 -12229.5580 33.2750 455629.9054 -14.5428 -17.6253 LDB: ============= START OF LOAD BALANCING ============== 72730.7 LDB: ============== END OF LOAD BALANCING =============== 72730.7 SMD 3124300 -23.8393 -4.68892 -23.9401 0 0 -133.739 PRESSURE: 3124300 -11668 -4.80099 -284.753 -4.80099 -11210.8 136.521 -311.647 117.938 -13516.7 GPRESSURE: 3124300 801.252 66.2601 -92.3604 -105.235 814.991 213.406 -180.909 22.6844 -1136.39 PRESSAVG: 3124300 710.754 0.336116 -12.5839 0.336116 560.609 65.3133 -38.5917 59.2654 -1234.3 GPRESSAVG: 3124300 712.827 7.41732 -2.78953 -1.31089 550.449 65.835 -40.7184 63.9625 -1231.55 ENERGY: 3124300 6307.0132 12216.1742 5011.2103 244.6775 -113588.4820 1511.8125 4.4659 0.0000 35348.6854 -52944.4429 309.7032 -88293.1283 -52753.6782 309.3955 -12131.8292 159.9507 454648.6776 12.3536 10.5753 LDB: ============= START OF LOAD BALANCING ============== 72733 LDB: TIME 72733 LOAD: AVG 1.54133 MAX 1.57939 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2582 LDB: TIME 72733 LOAD: AVG 1.54133 MAX 1.57939 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2582 LDB: ============== END OF LOAD BALANCING =============== 72733 SMD 3124400 -23.6743 -5.5309 -24.0062 0 0 -129.214 PRESSURE: 3124400 -11425.1 -39.3417 -304.281 -39.3417 -11469.6 151.996 -310.448 136.304 -13383.2 GPRESSURE: 3124400 677.96 25.8712 -34.3579 -99.9588 564.627 8.86578 -88.9968 -182.863 -1198.02 PRESSAVG: 3124400 747.822 -25.4733 -78.7271 -25.4733 599.231 115.605 -93.1809 97.2017 -1258.49 GPRESSAVG: 3124400 747.941 -22.9343 -79.6741 -28.8782 606.411 123.047 -81.8218 84.6248 -1256.38 ENERGY: 3124400 6450.3906 12147.9926 5018.8534 239.3044 -113230.3028 1298.6984 2.1951 0.0000 35220.0824 -52852.7858 308.5765 -88072.8682 -52672.7674 309.1844 -12092.6052 14.8555 457066.7021 29.5212 32.6575 SMD 3124500 -23.88 -4.89577 -23.8752 0 0 -138.386 PRESSURE: 3124500 -11091.8 115.169 73.1034 115.169 -11673.3 298.284 63.1432 287.296 -13432 GPRESSURE: 3124500 826.467 -52.9487 91.1399 1.87443 54.7676 133.38 162.459 206.975 -1547.76 PRESSAVG: 3124500 704.607 23.0339 -83.4433 23.0339 471.826 60.257 -88.9197 48.5049 -1210.36 GPRESSAVG: 3124500 703.618 7.83066 -87.2456 29.0302 478.244 57.1437 -99.72 50.6695 -1210.47 ENERGY: 3124500 6439.1229 12351.8468 5014.8636 261.2032 -113083.4225 1128.4747 2.5138 0.0000 35048.0875 -52837.3100 307.0695 -87885.3975 -52650.9907 308.8494 -12065.6873 -222.1756 457207.2657 -11.3077 -9.5354 SMD 3124600 -23.9721 -4.00012 -23.8501 0 0 -140.203 PRESSURE: 3124600 -11917.2 -169.541 158.437 -169.541 -11466.2 -13.3208 132.489 -25.9877 -13487.7 GPRESSURE: 3124600 774.617 -126.244 -75.9201 -113.15 619.398 43.7888 -46.5993 8.25996 -1516.97 PRESSAVG: 3124600 663.359 79.0064 -86.8464 79.0064 624.618 93.4109 -101.933 82.0641 -1297.34 GPRESSAVG: 3124600 676.131 86.094 -93.7092 74.6258 631.23 97.8182 -98.9553 86.4806 -1300.07 ENERGY: 3124600 6372.9183 12198.6357 4974.2961 279.3025 -113004.8767 1102.4271 3.3643 0.0000 35220.5543 -52853.3784 308.5806 -88073.9327 -52666.0682 309.3554 -12290.3704 -40.9857 457085.1909 -3.1199 2.4311 SMD 3124700 -23.7666 -4.31108 -24.0079 0 0 -129.307 PRESSURE: 3124700 -11718.2 1.46264 -251.143 1.46264 -11418.7 221.259 -267.253 210.164 -13384.5 GPRESSURE: 3124700 774.22 299.76 -144.041 181.224 421.423 131.305 -171.952 309.201 -1392.9 PRESSAVG: 3124700 828.1 -11.2667 -6.83131 -11.2667 519.429 109.006 -27.3219 97.9611 -1366.28 GPRESSAVG: 3124700 822.349 -4.56973 -0.0120038 -18.9649 510.479 108.427 -27.0734 98.5847 -1363.22 ENERGY: 3124700 6242.6191 12192.4728 5015.0828 252.3047 -112959.4772 1174.7738 3.1722 0.0000 35258.2890 -52820.7630 308.9112 -88079.0520 -52627.9877 309.8656 -12173.7649 -65.7526 456316.2847 -6.2492 -10.1321 SMD 3124800 -23.7645 -5.03524 -23.9983 0 0 -130.043 PRESSURE: 3124800 -11778.2 -468.091 -201.734 -468.091 -12042.5 -222.778 -212.262 -232.439 -13576 GPRESSURE: 3124800 599.694 -41.7083 -269.466 -132.841 393.759 104.89 -181.132 -99.828 -1407.99 PRESSAVG: 3124800 824.21 -50.4262 -16.4007 -50.4262 486.005 50.7525 -30.7459 39.1533 -1263.65 GPRESSAVG: 3124800 816.553 -49.5551 -7.87778 -47.7649 485.186 59.9349 -28.1767 33.6802 -1266.9 ENERGY: 3124800 6443.5836 12254.7622 5017.4442 242.2541 -113253.1789 1250.9051 1.8894 0.0000 35288.7302 -52753.6101 309.1779 -88042.3403 -52570.5068 309.6011 -12465.5528 -138.1774 456373.3993 15.5234 11.6132 SMD 3124900 -23.7781 -5.28238 -24.2291 0 0 -114.08 PRESSURE: 3124900 -11220.6 -35.6551 20.9543 -35.6551 -11692.2 156.589 16.6138 141.36 -13172.1 GPRESSURE: 3124900 1164.05 181.073 -69.6499 -41.1902 623.035 76.8157 -48.4074 96.61 -1053.31 PRESSAVG: 3124900 724.934 89.5649 -83.5867 89.5649 484.605 120.655 -88.5875 107.708 -1163.04 GPRESSAVG: 3124900 728.961 80.2684 -89.0616 95.6877 482.272 106.941 -86.4685 111.241 -1159.61 ENERGY: 3124900 6389.1893 12381.0125 5036.0925 248.2292 -113334.4732 1249.9290 2.1372 0.0000 35312.1654 -52715.7180 309.3832 -88027.8835 -52530.4135 310.1947 -12028.3117 244.5919 455903.0674 15.4987 17.2059 SMD 3125000 -23.5901 -5.35877 -24.348 0 0 -105.885 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3125000 -11632.5 -67.3865 -479.691 -67.3865 -11941.6 214.695 -480.835 189.308 -13663.4 GPRESSURE: 3125000 546.737 -163.758 -450.365 -111.997 457.815 174.615 -382.118 283.269 -1270.38 PRESSAVG: 3125000 647.969 62.6123 -141.443 62.6123 538.596 157.869 -144.496 136.684 -1180.08 GPRESSAVG: 3125000 644.238 55.8512 -141.7 54.1603 539.708 158.685 -149.324 130.215 -1185.89 TIMING: 3125000 CPU: 72704.9, 0.0233112/step Wall: 72704.9, 0.0233112/step, 18.6166 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3125000 6350.4786 12231.9086 5004.1663 256.3893 -113252.7062 1228.5042 3.5061 0.0000 35401.0010 -52776.7521 310.1616 -88177.7531 -52588.6888 309.6644 -12412.5183 -88.6084 456457.0549 2.1607 -0.6494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3125000 WRITING COORDINATES TO DCD FILE AT STEP 3125000 WRITING COORDINATES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART VELOCITIES SMD 3125100 -23.7394 -5.042 -24.101 0 0 -123.117 PRESSURE: 3125100 -11649 -289.513 -191.594 -289.513 -12055.9 -5.35418 -188.526 -29.7704 -13505.2 GPRESSURE: 3125100 317.882 -131.696 -193.212 -171.342 397.928 -93.951 -102.75 30.4711 -1325.3 PRESSAVG: 3125100 739.38 -134.722 -170.64 -134.722 493.698 55.1352 -168.962 30.4486 -1208.1 GPRESSAVG: 3125100 739.857 -118.638 -167.501 -149.314 491.37 56.7086 -170.874 36.5839 -1209.94 ENERGY: 3125100 6379.3230 12274.3183 5089.0869 265.8149 -112959.9219 1012.8914 4.3429 0.0000 35194.9449 -52739.1997 308.3562 -87934.1445 -52554.6192 309.7156 -12403.3503 -203.1635 456362.3706 8.3258 7.0961 SMD 3125200 -23.9772 -4.82297 -23.7386 0 0 -148.362 PRESSURE: 3125200 -11442.7 -390.771 263.564 -390.771 -11414.3 15.2405 262.272 -11.5207 -13626.3 GPRESSURE: 3125200 623.735 -109.914 99.428 -208.475 663.972 -250.319 62.5553 72.4347 -1387.47 PRESSAVG: 3125200 728.17 -121.901 -101.039 -121.901 518.275 -60.9739 -103.185 -87.4196 -1315.96 GPRESSAVG: 3125200 729.075 -125.215 -104.693 -94.4039 520.531 -55.8984 -103.578 -86.7935 -1307.58 ENERGY: 3125200 6354.6874 12323.2329 5094.8309 245.4244 -113372.0303 1267.1535 6.5283 0.0000 35346.4579 -52733.7150 309.6837 -88080.1729 -52552.2950 310.3804 -12161.0991 -33.2558 455858.4182 -23.1706 -19.3254 SMD 3125300 -23.7834 -4.86495 -23.9488 0 0 -133.832 PRESSURE: 3125300 -11091 -252.318 -193.55 -252.318 -11707.9 274.048 -192.271 261.39 -13332.5 GPRESSURE: 3125300 986.854 -147.839 -92.3631 -170.373 474.101 -25.4845 -161.923 173.321 -1196.13 PRESSAVG: 3125300 653.942 -209.914 -151.248 -209.914 637.045 56.354 -150.496 38.7973 -1347.97 GPRESSAVG: 3125300 657.559 -215.159 -154.649 -211.435 639.541 44.899 -144.375 32.2801 -1347.93 ENERGY: 3125300 6388.0158 12294.7754 5013.3097 237.4881 -113360.8365 1155.3415 3.4750 0.0000 35428.0880 -52840.3430 310.3989 -88268.4310 -52655.5966 310.0744 -12043.8004 88.2742 456760.3298 -18.9933 -16.9425 SMD 3125400 -23.9097 -5.31103 -23.9253 0 0 -135.533 PRESSURE: 3125400 -11341.4 19.9624 -527.735 19.9624 -11965.9 -161.038 -524.225 -174.37 -13767.5 GPRESSURE: 3125400 535.532 -13.3959 -289.305 129.544 465.942 -36.0476 -272.803 -7.23645 -1528.63 PRESSAVG: 3125400 833 -155.829 -109.171 -155.829 631.305 95.453 -108.437 83.3149 -1347.78 GPRESSAVG: 3125400 830.662 -162.633 -104.976 -158.839 623.208 103.919 -107.898 95.4648 -1341.1 ENERGY: 3125400 6434.3693 12325.4955 5042.2673 254.4317 -113349.4354 1306.0896 2.9940 0.0000 35175.6922 -52808.0957 308.1875 -87983.7879 -52620.4477 309.1886 -12358.2793 -175.7182 456576.8227 38.8421 37.5901 SMD 3125500 -23.5581 -5.44025 -24.6 0 0 -88.7276 PRESSURE: 3125500 -11673.5 -516.094 -171.599 -516.094 -11003.9 -239.475 -164.854 -243.894 -13441.8 GPRESSURE: 3125500 673.503 -358.154 59.773 -172.762 1007.29 -40.8635 -167.911 -259.391 -1224.69 PRESSAVG: 3125500 740.694 -126.889 -22.7201 -126.889 641.912 19.6034 -20.4637 12.192 -1286.55 GPRESSAVG: 3125500 747.23 -123.853 -21.6931 -122.061 637.088 12.1717 -23.3293 8.66541 -1292.85 ENERGY: 3125500 6377.5628 12223.1397 5077.0341 242.7736 -113429.1310 1246.6347 2.2157 0.0000 35450.9598 -52808.8106 310.5993 -88259.7704 -52620.0079 309.7111 -12039.7681 152.0343 456783.2556 32.0203 30.4898 SMD 3125600 -23.3132 -5.76756 -24.7293 0 0 -79.814 PRESSURE: 3125600 -11327.7 -136.344 -409.478 -136.344 -11376 121.578 -402.424 121.206 -13402.6 GPRESSURE: 3125600 980.785 -78.1985 -215.136 -297.397 621.048 204.572 -88.6877 215.172 -1194.96 PRESSAVG: 3125600 793.724 -116.287 -100.154 -116.287 560.026 -28.685 -90.9369 -30.9462 -1297.17 GPRESSAVG: 3125600 799.172 -99.0975 -100.842 -122.148 567.012 -20.1611 -94.6827 -37.051 -1298.72 ENERGY: 3125600 6412.6724 12418.2723 5013.3033 252.1030 -113301.4650 1223.8891 1.2703 0.0000 35254.1191 -52725.8355 308.8747 -87979.9546 -52539.8015 310.2471 -12035.4331 135.6240 456789.2889 18.8615 22.4868 SMD 3125700 -23.1101 -6.07663 -24.4839 0 0 -96.9286 PRESSURE: 3125700 -12034.7 -184.314 -571.868 -184.314 -11485.4 -295.111 -573.256 -299.378 -13535.4 GPRESSURE: 3125700 493.894 -55.498 -287.034 34.1004 322.276 -311.654 -317.971 -118.341 -1569.94 PRESSAVG: 3125700 723.565 -214.065 -249.012 -214.065 614.028 -28.0759 -244.158 -30.8452 -1287.54 GPRESSAVG: 3125700 720.789 -239.42 -239.649 -209.893 611.46 -36.2309 -245.872 -24.4603 -1290.44 ENERGY: 3125700 6401.0866 12291.0612 5025.3025 257.4306 -112940.9267 953.9299 0.8195 0.0000 35259.2633 -52752.0331 308.9197 -88011.2964 -52561.7773 309.5553 -12351.8351 -251.2557 457183.6944 16.6849 13.9373 SMD 3125800 -23.4179 -5.90415 -24.5835 0 0 -90.0819 PRESSURE: 3125800 -11715.9 -549.028 -658.11 -549.028 -11101.5 -156.518 -672.53 -166.112 -13382.7 GPRESSURE: 3125800 804.879 -546.81 -389.222 -322.207 803.148 -44.6746 -393.527 -21.2651 -999.689 PRESSAVG: 3125800 617.704 -187.003 -146.01 -187.003 578.821 -96.656 -155.158 -104.29 -1241.52 GPRESSAVG: 3125800 618.786 -155.421 -154.594 -197.98 584.067 -91.083 -143.017 -90.1197 -1234.71 ENERGY: 3125800 6428.3332 12316.5483 5054.0884 256.0986 -113161.9978 1181.5208 0.9542 0.0000 35173.3475 -52751.1068 308.1670 -87924.4542 -52569.2854 308.7033 -12066.7260 202.7793 456294.8293 -14.9985 -10.6181 SMD 3125900 -23.8002 -5.88698 -24.609 0 0 -88.3762 PRESSURE: 3125900 -11605.4 2.3001 -473.009 2.3001 -11347.8 -344.146 -478.191 -346.219 -13618.5 GPRESSURE: 3125900 620.033 -186.624 -70.5474 -0.366276 538.763 -58.9328 -228.982 -79.1148 -1256.13 PRESSAVG: 3125900 652.707 -201.283 -61.0682 -201.283 693.317 -43.4009 -70.9928 -51.1092 -1267.29 GPRESSAVG: 3125900 643.538 -213.401 -61.1676 -190.06 689.532 -45.9202 -73.8894 -54.7561 -1264.37 ENERGY: 3125900 6323.7587 12329.1748 5063.8719 260.6667 -113233.1923 1214.5649 1.3410 0.0000 35311.5104 -52728.3038 309.3775 -88039.8142 -52539.9334 308.8794 -12190.5664 -32.4452 456794.6643 26.2462 22.9008 SMD 3126000 -24.1077 -5.58576 -24.4659 0 0 -98.3881 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3126000 -12054.2 -447.383 -463.259 -447.383 -11080.5 -100.168 -460.568 -97.9845 -13649.1 GPRESSURE: 3126000 243.599 -230.399 -315.01 -379.704 508.656 46.886 -176.925 -91.4888 -1500.22 PRESSAVG: 3126000 683.293 -146.521 -99.7203 -146.521 590.57 -39.5151 -104.156 -39.7745 -1236.64 GPRESSAVG: 3126000 683.397 -138.613 -110.565 -157.452 588.953 -39.358 -102.711 -47.9239 -1240.35 TIMING: 3126000 CPU: 72728.1, 0.023116/step Wall: 72728.1, 0.023116/step, 18.4542 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3126000 6317.5086 12302.2662 5015.0874 266.2843 -113156.6601 1136.3907 2.2456 0.0000 35413.1402 -52703.7372 310.2679 -88116.8774 -52516.7239 309.8032 -12261.2693 -249.3229 456933.0166 12.4062 10.6681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3126000 WRITING COORDINATES TO DCD FILE AT STEP 3126000 WRITING COORDINATES TO RESTART FILE AT STEP 3126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3126000 FINISHED WRITING RESTART VELOCITIES SMD 3126100 -23.8762 -5.27059 -24.0524 0 0 -127.19 PRESSURE: 3126100 -12325.1 -613.108 336.059 -613.108 -11864.7 -298.372 328.452 -295.918 -13314.2 GPRESSURE: 3126100 407.151 -293.213 160.97 -120.427 164.607 -244.359 125.09 -139.9 -1166.4 PRESSAVG: 3126100 587.583 -210.322 -62.337 -210.322 643.151 12.3724 -63.7663 13.1813 -1308.43 GPRESSAVG: 3126100 598.78 -225.44 -57.6733 -201.861 640.609 5.45312 -63.9286 12.7928 -1306.8 ENERGY: 3126100 6369.4209 12339.9333 5025.0728 259.3115 -113170.7595 1077.6845 1.3290 0.0000 35338.9317 -52759.0759 309.6177 -88098.0075 -52574.3376 309.0440 -12501.3506 -198.2140 456727.3187 -25.9001 -22.4708 SMD 3126200 -24.2293 -5.17081 -23.8818 0 0 -139.109 PRESSURE: 3126200 -11509.8 -276.211 136.797 -276.211 -10716.3 185.612 125.944 183.028 -12909.6 GPRESSURE: 3126200 885.911 32.4578 -8.4179 75.7732 1134.45 159.975 -6.86416 107.914 -634.152 PRESSAVG: 3126200 613.07 -185.237 -15.9197 -185.237 617.79 75.0742 -32.3548 75.6013 -1200.06 GPRESSAVG: 3126200 603.883 -182.903 -14.8925 -184.485 612.248 71.9415 -37.8061 66.865 -1197.85 ENERGY: 3126200 6342.4939 12343.0118 4980.3360 237.1530 -113446.5257 1269.1293 2.3713 0.0000 35421.3731 -52850.6573 310.3400 -88272.0304 -52667.0414 309.6884 -11711.9048 462.0684 455937.0480 10.2667 6.0935 SMD 3126300 -24.2137 -5.17269 -24.3156 0 0 -109.039 PRESSURE: 3126300 -11454.1 -592.807 258.215 -592.807 -11564 89.275 256.147 92.7746 -13132.7 GPRESSURE: 3126300 663.714 -439.304 181.593 -342.735 412.157 14.3231 60.2943 84.9243 -1030.18 PRESSAVG: 3126300 524.139 -259.713 3.06794 -259.713 666.756 105.549 -1.07821 105.18 -1192.13 GPRESSAVG: 3126300 522.676 -249.85 5.58377 -275.529 673.797 115.206 4.17958 105.379 -1205.07 ENERGY: 3126300 6347.1195 12252.0904 5020.4565 257.8326 -113452.3752 1357.4253 2.9768 0.0000 35336.3556 -52878.1186 309.5952 -88214.4741 -52692.6232 310.6273 -12050.3041 15.2314 456179.7210 -0.4126 -2.8670 SMD 3126400 -24.1978 -5.24736 -24.0041 0 0 -130.751 PRESSURE: 3126400 -11895.2 -608.911 -68.6774 -608.911 -11508.8 -40.858 -61.4427 -40.3749 -13349.7 GPRESSURE: 3126400 250.389 -348.451 -14.8874 -355.744 450.592 -123.853 -137.047 -36.041 -1302.41 PRESSAVG: 3126400 562.08 -203.691 -7.94913 -203.691 557.276 56.3847 -4.3987 57.9729 -1105.95 GPRESSAVG: 3126400 563.569 -201.876 -11.7166 -197.207 576.461 60.5789 -6.08039 61.9573 -1095.93 ENERGY: 3126400 6344.5179 12332.8605 5035.2027 255.1888 -113225.4927 1098.2734 3.4384 0.0000 35348.9339 -52807.0772 309.7054 -88156.0110 -52622.9615 310.0926 -12251.2331 -200.4756 456145.5758 4.4703 14.7001 SMD 3126500 -24.5247 -4.94402 -24.1421 0 0 -121.236 PRESSURE: 3126500 -11866.2 -250.074 91.8722 -250.074 -11475.5 -135.462 102.674 -128.937 -13693.2 GPRESSURE: 3126500 458.36 -169.425 56.1471 -183.979 602.514 -34.9678 211.97 75.3344 -1434.72 PRESSAVG: 3126500 660.206 -172.538 193.559 -172.538 553.381 156.976 205.901 161.522 -1193.89 GPRESSAVG: 3126500 669.259 -188.212 190.978 -172.439 543.329 159.229 196.562 165.037 -1192.12 ENERGY: 3126500 6388.0772 12352.5871 5010.4223 259.7339 -113436.9726 1287.8141 2.4192 0.0000 35386.3118 -52749.6070 310.0329 -88135.9188 -52562.1298 309.6581 -12344.9797 -124.6147 455396.4107 6.5663 6.8218 SMD 3126600 -24.4145 -5.25731 -24.151 0 0 -120.687 PRESSURE: 3126600 -12088 -54.0654 88.6155 -54.0654 -11611.8 -144.582 93.7583 -142.718 -13723.2 GPRESSURE: 3126600 431.456 210.739 30.8955 170.659 559.86 -29.9855 69.038 70.9546 -1524.72 PRESSAVG: 3126600 557.823 -142.57 103.709 -142.57 670.195 46.7744 106.622 50.7918 -1230.09 GPRESSAVG: 3126600 547.155 -134.848 105.848 -143.329 665.859 52.771 108.762 50.7525 -1235.39 ENERGY: 3126600 6416.2974 12365.6117 5025.1313 265.8619 -113281.6005 1083.3354 2.0979 0.0000 35285.3427 -52837.9221 309.1482 -88123.2648 -52658.1993 309.9608 -12474.3108 -177.8024 455885.1617 -0.6901 -7.4583 SMD 3126700 -24.4615 -5.47746 -24.4533 0 0 -99.7504 PRESSURE: 3126700 -11767.4 -147.362 81.2202 -147.362 -11754.7 -184.931 96.9696 -175.796 -13509.5 GPRESSURE: 3126700 465.859 -140.262 28.181 -122.551 416.408 147.377 -127.701 -11.4274 -1304.54 PRESSAVG: 3126700 458.908 -83.9273 114.708 -83.9273 634.326 132.759 129.352 138.262 -1104.92 GPRESSAVG: 3126700 468.26 -81.7792 116.098 -90.3694 630.547 122.742 136.81 140.439 -1104.76 ENERGY: 3126700 6401.6746 12197.9697 5008.6710 247.3340 -113225.0672 1128.7385 2.4101 0.0000 35389.2031 -52849.0661 310.0582 -88238.2693 -52667.0403 309.8045 -12343.8412 -140.7586 455455.6517 -3.8959 -1.9841 SMD 3126800 -24.0562 -5.24935 -24.4603 0 0 -99.3342 PRESSURE: 3126800 -11547.8 -206.198 76.9696 -206.198 -11037.3 90.5722 88.8618 103.459 -13241.3 GPRESSURE: 3126800 608.249 47.6175 72.0625 -270.91 896.02 206.319 136.304 173.252 -1103.69 PRESSAVG: 3126800 575.867 -121.886 52.3748 -121.886 723.595 84.2494 63.5383 94.5077 -1358.71 GPRESSAVG: 3126800 576.186 -129.478 55.0875 -110.492 720.104 92.2737 54.0973 82.3268 -1354.71 ENERGY: 3126800 6420.3403 12468.5389 5066.8350 237.8797 -113350.9861 1263.8052 3.0875 0.0000 35065.0699 -52825.4297 307.2183 -87890.4995 -52647.1749 310.3281 -11942.1551 133.5265 455026.5821 -19.7503 -19.4730 SMD 3126900 -23.4661 -5.16636 -24.2328 0 0 -115.208 PRESSURE: 3126900 -12144.9 -158.148 57.1833 -158.148 -11813.3 45.5999 68.6152 49.5125 -13223.9 GPRESSURE: 3126900 604.233 85.5083 -47.8497 -232.97 512.852 -95.3443 122.677 41.3212 -1118.55 PRESSAVG: 3126900 562.783 -120.072 63.1859 -120.072 632.19 79.1673 73.3861 86.8442 -1243.42 GPRESSAVG: 3126900 559.852 -115.93 59.6853 -129.81 635.366 72.1356 77.117 94.7786 -1238.83 ENERGY: 3126900 6331.9603 12136.7586 5085.0643 249.9180 -113285.4546 1189.6163 2.5980 0.0000 35401.1859 -52888.3532 310.1632 -88289.5391 -52698.9038 309.5044 -12394.0214 -0.4898 455720.6043 -16.1490 -14.5378 SMD 3127000 -23.3451 -5.27752 -24.222 0 0 -116.031 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3127000 -11857.2 127.968 79.6316 127.968 -11552.1 518.264 88.4363 516.358 -13320.2 GPRESSURE: 3127000 552.118 90.4739 76.7386 204.489 378.744 296.943 40.3593 147.367 -1419.45 PRESSAVG: 3127000 565.723 -36.2563 73.9967 -36.2563 652.327 225.015 82.439 227.809 -1125.28 GPRESSAVG: 3127000 566.717 -44.4229 76.0538 -40.2028 656.783 230.8 95.1056 220.672 -1130.99 TIMING: 3127000 CPU: 72751.3, 0.0232745/step Wall: 72751.3, 0.0232744/step, 18.5743 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3127000 6305.4899 12361.0308 5044.3728 264.2369 -113302.8907 1108.6742 1.5655 0.0000 35397.3411 -52820.1795 310.1295 -88217.5206 -52625.5107 309.7212 -12243.1468 -162.8634 456456.9090 30.9235 30.8370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3127000 WRITING COORDINATES TO DCD FILE AT STEP 3127000 WRITING COORDINATES TO RESTART FILE AT STEP 3127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3127000 FINISHED WRITING RESTART VELOCITIES SMD 3127100 -23.2521 -5.47164 -24.217 0 0 -116.446 PRESSURE: 3127100 -11629.6 -227.057 93.3713 -227.057 -11195.1 220.783 91.9443 227.536 -13272.3 GPRESSURE: 3127100 861.937 -377.574 146.049 -257.785 812.503 279.595 19.7825 233.987 -1049.69 PRESSAVG: 3127100 569.659 -73.2624 -8.50577 -73.2624 700.36 268.752 -5.92052 268.403 -1254.82 GPRESSAVG: 3127100 572.068 -63.7389 -2.55915 -65.0334 700.192 260.538 -20.1193 271.781 -1254.67 ENERGY: 3127100 6298.5552 12237.4437 5045.0799 228.3515 -113473.3197 1395.4626 2.0656 0.0000 35379.7564 -52886.6048 309.9754 -88266.3612 -52694.3442 309.8686 -12032.3457 208.2514 455252.7993 5.0645 5.8646 SMD 3127200 -23.4482 -5.39916 -24.1573 0 0 -120.663 PRESSURE: 3127200 -12344.1 130.062 3.51361 130.062 -11578.3 285.236 5.72308 288.455 -12757.2 GPRESSURE: 3127200 604.412 44.8974 19.897 -36.213 442.496 316.264 -14.6058 87.1127 -546.426 PRESSAVG: 3127200 638.434 -0.572289 21.9138 -0.572289 625.309 156.866 21.8543 161.996 -1192.55 GPRESSAVG: 3127200 630.182 -3.30045 5.11846 -3.04456 626.119 160.454 28.1457 165.72 -1187.98 ENERGY: 3127200 6372.7322 12301.5864 5054.8025 229.3439 -113310.5418 1278.6599 4.0922 0.0000 35226.0263 -52843.2984 308.6285 -88069.3247 -52664.9474 309.3328 -12226.5121 166.8271 455728.8077 23.7312 22.7737 SMD 3127300 -23.7799 -5.48679 -24.1377 0 0 -122.095 PRESSURE: 3127300 -11692.7 -85.2341 -22.2055 -85.2341 -11708.7 89.326 -11.3364 83.9762 -13427.2 GPRESSURE: 3127300 1006.41 -106.343 36.6732 157.615 439.546 103.367 -169.728 67.1484 -1137.98 PRESSAVG: 3127300 521.338 -25.8555 -70.6342 -25.8555 517.317 221.234 -64.5196 222.906 -1103.04 GPRESSAVG: 3127300 527.686 -27.8165 -58.3237 -21.3657 514.396 213.116 -66.3266 224.208 -1103.12 ENERGY: 3127300 6456.6411 12370.2927 5032.1189 255.1456 -113623.7315 1538.0550 4.7029 0.0000 35080.7082 -52886.0671 307.3553 -87966.7753 -52701.7648 310.0121 -12276.1926 102.6583 455318.2903 -21.4634 -20.3466 SMD 3127400 -23.8495 -5.79905 -23.9568 0 0 -134.734 PRESSURE: 3127400 -12190.2 -76.9144 25.3088 -76.9144 -11666.7 60.1775 40.1979 49.3398 -13627.2 GPRESSURE: 3127400 539.515 -37.1062 -32.9285 -24.1346 339.363 103.553 28.0318 12.5659 -1376.9 PRESSAVG: 3127400 670.418 -48.004 20.3088 -48.004 614.289 121.975 34.3361 112.433 -1207.21 GPRESSAVG: 3127400 669.232 -38.8688 10.1951 -42.5152 611.28 118.861 26.2746 107.001 -1217.08 ENERGY: 3127400 6479.5020 12221.2279 5057.5517 247.0770 -113587.0610 1354.0025 4.5839 0.0000 35396.0467 -52827.0692 310.1181 -88223.1159 -52639.5312 309.9110 -12494.7291 -166.0073 455420.7585 25.8322 21.1451 SMD 3127500 -24.1419 -5.5667 -24.0266 0 0 -129.954 PRESSURE: 3127500 -12431.4 -277.421 -36.7746 -277.421 -11915.2 359.294 -33.7968 342.098 -14076.2 GPRESSURE: 3127500 -6.01775 -101.243 -91.4745 -221.779 159.838 414.016 -147.303 420.766 -1936.43 PRESSAVG: 3127500 671.733 -4.89403 -91.702 -4.89403 620.046 155.987 -83.5038 140.59 -1336.41 GPRESSAVG: 3127500 661.19 -8.44617 -92.8611 -17.2399 627.963 170.035 -61.9887 144.291 -1333.52 ENERGY: 3127500 6471.8579 12220.1447 5114.4789 251.0516 -113350.6099 1185.2694 6.6412 0.0000 35273.6969 -52827.4692 309.0462 -88101.1661 -52642.8858 310.0988 -12807.5980 -594.2046 455432.8726 -14.8754 -14.7905 SMD 3127600 -23.9462 -5.53642 -23.9037 0 0 -138.559 PRESSURE: 3127600 -11084.5 -191.954 293.04 -191.954 -11367.6 -17.6205 297.951 -30.405 -13172.9 GPRESSURE: 3127600 986.555 75.2151 98.5945 -222.747 663.742 26.663 108.552 -7.80396 -1058.11 PRESSAVG: 3127600 672.409 -40.2895 21.0846 -40.2895 595.211 75.3404 25.8432 59.3149 -1226.79 GPRESSAVG: 3127600 676.021 -45.9167 23.7605 -32.7543 587.996 71.7468 20.2178 57.1383 -1217.14 ENERGY: 3127600 6376.0116 12314.4264 4987.8532 264.4495 -113277.8464 1267.7432 4.3049 0.0000 35286.5267 -52776.5310 309.1586 -88063.0577 -52593.0751 309.5599 -11874.9929 197.3964 455632.0976 13.6100 15.6251 SMD 3127700 -23.8351 -5.25303 -23.9806 0 0 -133.289 PRESSURE: 3127700 -11773.6 93.9184 -102.899 93.9184 -11443.3 172.294 -108.308 153.681 -12970.3 GPRESSURE: 3127700 546.434 92.4232 -51.1403 -43.0222 563.419 248.804 -28.6417 341.651 -1020.59 PRESSAVG: 3127700 616.848 72.9641 -53.3415 72.9641 513.425 75.1506 -54.9478 59.5772 -1284.42 GPRESSAVG: 3127700 622.674 87.3697 -44.5348 63.3926 522.064 69.3193 -59.1086 69.728 -1293.5 ENERGY: 3127700 6316.2003 12378.0272 4974.5506 245.0334 -113369.1397 1307.9224 4.0032 0.0000 35283.0868 -52860.3157 309.1285 -88143.4025 -52670.0664 310.1735 -12062.4084 29.7557 456327.1523 -51.3814 -49.5886 SMD 3127800 -23.7326 -5.40838 -23.4272 0 0 -171.809 PRESSURE: 3127800 -11943.9 -173.445 -448.819 -173.445 -11412.7 -166.002 -444.961 -181.5 -13930.7 GPRESSURE: 3127800 332.412 -143.119 -362.763 -120.715 735.702 41.8042 -276.838 103.967 -1799.49 PRESSAVG: 3127800 750.463 -56.8474 -51.5337 -56.8474 588.109 28.6165 -53.5612 12.8805 -1276.76 GPRESSAVG: 3127800 751.215 -64.3114 -57.5238 -43.5152 591.011 27.0891 -61.2393 11.1442 -1273.75 ENERGY: 3127800 6360.2018 12219.7450 5051.6271 239.3283 -113332.8449 1355.6025 4.7606 0.0000 35233.4818 -52868.0978 308.6939 -88101.5797 -52681.5896 309.1441 -12429.0997 -243.7919 457871.1202 20.6024 22.8265 SMD 3127900 -23.7408 -4.84449 -23.8357 0 0 -143.498 PRESSURE: 3127900 -11837.4 79.1074 -174.133 79.1074 -11818.3 -98.5406 -179.967 -121.365 -13231.1 GPRESSURE: 3127900 430.563 -43.8642 -216.513 -73.3885 522.121 52.2505 -169.926 -81.9113 -966.356 PRESSAVG: 3127900 734.756 22.3629 -35.8156 22.3629 500.948 -36.6178 -35.9483 -57.5363 -1225.75 GPRESSAVG: 3127900 725.507 31.2256 -39.233 1.16916 498.858 -19.2085 -29.4906 -72.4996 -1230.29 ENERGY: 3127900 6395.1913 12237.6841 4993.7695 276.3703 -113261.1856 1216.7023 7.0467 0.0000 35255.0766 -52879.3448 308.8831 -88134.4214 -52689.3320 309.3654 -12295.6254 -4.5574 457118.9952 3.3193 -1.9746 SMD 3128000 -23.6322 -4.58897 -23.3133 0 0 -179.861 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3128000 -11214.3 -473.874 -106.611 -473.874 -11532.6 -25.8738 -115.158 -49.6512 -12905.6 GPRESSURE: 3128000 928.416 -371.244 5.95169 -413.74 703.86 -121.151 -34.7683 54.277 -721.341 PRESSAVG: 3128000 610.869 -61.0539 -127.24 -61.0539 573.42 71.5793 -136.741 47.2975 -1189.03 GPRESSAVG: 3128000 607.733 -73.6438 -125.815 -48.3805 572.719 68.5832 -127.668 57.1602 -1188.68 TIMING: 3128000 CPU: 72774.7, 0.0233259/step Wall: 72774.7, 0.0233259/step, 18.6089 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3128000 6403.9446 12207.3210 5000.2471 259.7821 -113461.6190 1253.8537 5.7734 0.0000 35394.6072 -52936.0900 310.1055 -88330.6972 -52747.2534 309.3658 -11884.1650 303.6447 456052.4132 -1.5798 -2.7427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3128000 WRITING COORDINATES TO DCD FILE AT STEP 3128000 WRITING COORDINATES TO RESTART FILE AT STEP 3128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3128000 FINISHED WRITING RESTART VELOCITIES SMD 3128100 -23.5522 -4.55614 -23.7898 0 0 -146.823 PRESSURE: 3128100 -11578.9 -161.432 -303.834 -161.432 -12023.4 195.036 -312.299 173.928 -13244.4 GPRESSURE: 3128100 485.362 -8.86284 -171.875 88.6307 94.9953 138.151 -118.601 42.0338 -1121.08 PRESSAVG: 3128100 742.476 -122.618 -103.445 -122.618 549.74 91.301 -110.954 67.9519 -1192.5 GPRESSAVG: 3128100 744.986 -115.336 -99.4971 -119.2 550.284 85.8145 -115.443 65.2923 -1189.1 ENERGY: 3128100 6366.7915 12221.2401 5038.5230 253.5469 -113633.7098 1315.3652 4.1060 0.0000 35491.0879 -52943.0492 310.9508 -88434.1371 -52759.7723 310.1129 -12282.2241 -180.2420 455081.6385 33.2394 35.3892 SMD 3128200 -22.8419 -4.65499 -23.685 0 0 -154.171 PRESSURE: 3128200 -11621.6 194.396 -100.291 194.396 -11275 -337.511 -112.81 -354.058 -12897.3 GPRESSURE: 3128200 987.016 191.349 -186.165 92.034 1168.08 -186.033 17.9486 -365.171 -804.299 PRESSAVG: 3128200 686.303 4.28565 -42.3887 4.28565 567.737 -22.9747 -51.5011 -36.3946 -1291.05 GPRESSAVG: 3128200 699.01 10.7855 -44.0777 1.57459 562.029 -24.1185 -56.8228 -33.2926 -1293.44 ENERGY: 3128200 6309.7911 12222.1337 5000.5204 260.2073 -113593.0433 1434.0335 4.0080 0.0000 35547.1848 -52815.1646 311.4423 -88362.3494 -52625.7497 310.2185 -11931.3117 450.2644 455140.7763 -12.3355 -10.8007 LDB: ============= START OF LOAD BALANCING ============== 72823.7 LDB: ============== END OF LOAD BALANCING =============== 72823.7 SMD 3128300 -22.9141 -5.11324 -24.5381 0 0 -94.9718 PRESSURE: 3128300 -11396.5 -66.2918 -313.784 -66.2918 -11337.2 -45.5618 -320.377 -55.9767 -13879.5 GPRESSURE: 3128300 814.386 -110.514 -210.165 -45.2099 720.225 20.4013 -97.5286 -105.654 -1556.34 PRESSAVG: 3128300 708.261 -56.3637 -138.116 -56.3637 624.016 32.5448 -147.838 16.817 -1272.38 GPRESSAVG: 3128300 704.522 -70.4539 -131.785 -55.8086 624.428 36.1196 -144.381 21.8056 -1269.8 ENERGY: 3128300 6437.0642 12278.0667 4990.9565 250.7306 -113366.9386 1296.8535 2.9479 0.0000 35287.7192 -52822.5999 309.1690 -88110.3192 -52637.2265 310.7952 -12204.4049 -7.2432 456436.6657 19.9668 19.7168 LDB: ============= START OF LOAD BALANCING ============== 72826.1 LDB: TIME 72826.1 LOAD: AVG 1.53866 MAX 1.59776 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25599 LDB: TIME 72826.1 LOAD: AVG 1.53866 MAX 1.59776 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25599 LDB: ============== END OF LOAD BALANCING =============== 72826.1 SMD 3128400 -23.133 -5.84763 -25.0661 0 0 -58.3568 PRESSURE: 3128400 -11623.7 163.093 42.1065 163.093 -12010.7 187.386 30.2188 174.175 -13797.7 GPRESSURE: 3128400 269.686 152.799 179.77 273.286 166.266 26.13 17.4655 137.13 -1668.06 PRESSAVG: 3128400 698.154 -18.6429 -56.4953 -18.6429 631.86 142.488 -65.211 132.325 -1336.66 GPRESSAVG: 3128400 690.268 -23.229 -55.1803 -18.9264 638.042 130.794 -67.5924 133.431 -1328.47 ENERGY: 3128400 6303.3438 12189.2957 5024.3959 252.1142 -113285.5343 1255.6659 3.0001 0.0000 35330.7038 -52927.0149 309.5457 -88257.7187 -52737.3332 310.0200 -12477.3766 -410.7029 456377.6889 -2.2141 -0.0519 SMD 3128500 -22.6285 -5.90175 -25.4486 0 0 -31.8489 PRESSURE: 3128500 -11548.8 17.3465 -307.318 17.3465 -12026 235.415 -308.888 223.768 -13702.4 GPRESSURE: 3128500 802.202 115.25 -246.589 81.4675 -60.62 141.032 -192.928 177.206 -1528.75 PRESSAVG: 3128500 687.686 -73.9341 -33.3542 -73.9341 477.293 139.554 -35.395 130.013 -1134.56 GPRESSAVG: 3128500 688.777 -60.5964 -33.545 -79.1243 482.384 150.87 -31.1119 124.01 -1141.67 ENERGY: 3128500 6321.4797 12256.7891 5033.3399 230.2611 -113276.6463 1186.4774 3.4274 0.0000 35238.9083 -53005.9634 308.7414 -88244.8717 -52815.8773 309.4680 -12425.7311 -262.3902 456795.8645 10.1411 9.8313 SMD 3128600 -22.6023 -6.68814 -25.5573 0 0 -24.3633 PRESSURE: 3128600 -11886.1 -427.897 301.886 -427.897 -11924.7 -11.2584 300.61 -32.0665 -13063.1 GPRESSURE: 3128600 504.682 -218.094 287.633 -458.252 130.371 7.4456 269.45 216.717 -956.079 PRESSAVG: 3128600 694.303 -70.1098 -10.715 -70.1098 506.475 85.024 -14.5839 67.355 -1216.23 GPRESSAVG: 3128600 701.448 -75.7153 -16.0985 -69.231 495.649 83.1099 -22.9015 58.2236 -1215.05 ENERGY: 3128600 6273.3295 12300.4711 4976.4386 240.5705 -113292.0179 1202.5752 3.4167 0.0000 35338.0697 -52957.1466 309.6102 -88295.2163 -52766.9326 308.8893 -12291.3146 -107.0089 455660.6703 -5.1509 -5.9853 SMD 3128700 -22.4704 -6.87803 -26.1126 0 -0 14.1484 PRESSURE: 3128700 -11314.6 52.6436 -167.233 52.6436 -11642.6 128.017 -156.568 103.691 -13438 GPRESSURE: 3128700 869.752 -30.7585 44.2143 -155.079 426.439 111.03 45.0791 64.7245 -1072.93 PRESSAVG: 3128700 706.604 -89.7645 -27.5273 -89.7645 499.566 81.273 -21.3598 57.6264 -1242 GPRESSAVG: 3128700 704.668 -96.2737 -17.3927 -82.6224 500.736 80.9169 -24.6779 60.7203 -1244.56 ENERGY: 3128700 6240.3212 12249.9288 5026.3057 254.1133 -113319.7290 1210.4130 4.3051 0.0000 35349.2684 -52985.0735 309.7083 -88334.3419 -52795.2472 308.7074 -12131.7162 74.4205 455647.1806 -11.9444 -13.0536 SMD 3128800 -22.726 -6.70602 -25.811 0 0 -6.88166 PRESSURE: 3128800 -11906.5 57.4292 -211.014 57.4292 -11662.5 254.801 -207.733 234.675 -13172 GPRESSURE: 3128800 661.252 160.316 -199.606 51.1164 565.764 234.114 -44.731 93.8146 -1094.23 PRESSAVG: 3128800 673.287 -35.9552 -84.5773 -35.9552 604.141 65.0293 -77.9079 43.7452 -1300.13 GPRESSAVG: 3128800 671.815 -31.2198 -102.696 -42.4305 619.03 69.6885 -76.5286 46.9409 -1298.32 ENERGY: 3128800 6401.5925 12065.0465 4959.1986 265.2925 -113008.7242 1092.5390 3.3738 0.0000 35251.3527 -52970.3287 308.8504 -88221.6813 -52782.0138 309.1527 -12246.9951 44.2610 455396.2436 -7.5672 -2.4930 SMD 3128900 -22.7483 -6.78448 -25.487 0 0 -29.456 PRESSURE: 3128900 -11916.6 -179.788 -40.6153 -179.788 -11552.1 224.06 -35.16 208.771 -13569.2 GPRESSURE: 3128900 421.907 27.8129 -106.474 21.7763 518.573 92.1035 -193.602 122.033 -1392.38 PRESSAVG: 3128900 571.178 -75.9821 -246.387 -75.9821 656.056 21.1171 -243.239 3.01943 -1228.56 GPRESSAVG: 3128900 568.8 -74.7089 -238.067 -84.6004 646.588 20.7485 -243.105 1.05676 -1233.7 ENERGY: 3128900 6356.8065 12297.7262 5038.8856 257.7670 -113327.4279 1257.1412 2.6229 0.0000 35157.0273 -52959.4511 308.0240 -88116.4784 -52775.9665 308.8505 -12345.9659 -150.6336 455502.2288 -0.4417 -6.1027 SMD 3129000 -22.1652 -6.95364 -26.1513 0 -0 16.6238 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3129000 -11283.4 -78.315 -242.279 -78.315 -11747.7 155.506 -238.342 140.144 -13493.6 GPRESSURE: 3129000 906.943 -26.6215 -299.151 -28.2788 493.571 104.787 -165.323 99.6409 -1118 PRESSAVG: 3129000 788.372 -101.321 -73.0224 -101.321 633.065 130.236 -69.2964 117.305 -1296.26 GPRESSAVG: 3129000 783.656 -103.769 -74.1213 -92.0045 625.911 122.237 -71.3197 127.075 -1289.83 TIMING: 3129000 CPU: 72798, 0.0233189/step Wall: 72798, 0.0233189/step, 18.5968 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3129000 6421.5616 12116.0577 5022.0702 234.4879 -113035.4054 1040.1618 2.5596 0.0000 35265.2724 -52933.2342 308.9724 -88198.5066 -52753.4699 309.3003 -12174.9059 94.1715 455105.2927 41.7262 39.9126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3129000 WRITING COORDINATES TO DCD FILE AT STEP 3129000 WRITING COORDINATES TO RESTART FILE AT STEP 3129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3129000 FINISHED WRITING RESTART VELOCITIES SMD 3129100 -22.3418 -7.32114 -26.5168 0 -0 41.9485 PRESSURE: 3129100 -11173.6 72.9543 -259.412 72.9543 -11529.7 486.999 -258.488 481.579 -13380 GPRESSURE: 3129100 737.107 -151.06 -204.964 15.4005 630.145 292.27 -28.6281 293.481 -1289.92 PRESSAVG: 3129100 720.252 -57.5474 -118.33 -57.5474 519.729 72.5524 -114.049 61.4511 -1308.13 GPRESSAVG: 3129100 732.177 -54.2527 -110.436 -64.9309 529.38 76.6409 -107.546 52.0926 -1314.04 ENERGY: 3129100 6307.3845 12253.1868 4991.4827 255.7180 -113177.4058 966.5319 1.5011 0.0000 35348.5512 -53053.0496 309.7020 -88401.6008 -52866.2867 309.0729 -12027.7527 25.7759 454710.9866 -22.7160 -17.4934 SMD 3129200 -22.5511 -6.94737 -26.2771 0 -0 25.2258 PRESSURE: 3129200 -11850.6 269.807 -201.622 269.807 -11794.9 9.27931 -193.275 -2.93506 -12967.4 GPRESSURE: 3129200 347.689 36.6089 -89.1315 176.179 419.784 -86.8539 -207.677 -16.7501 -1265.21 PRESSAVG: 3129200 621.2 -8.16453 -72.6854 -8.16453 553.9 77.7223 -65.975 70.1602 -1113.2 GPRESSAVG: 3129200 621.299 -10.9366 -76.6309 -9.74484 545.425 81.3374 -68.5578 74.0724 -1118.98 ENERGY: 3129200 6318.3684 12199.8282 5036.1063 247.2044 -113036.6417 1038.2128 2.5230 0.0000 35134.8063 -53059.5924 307.8293 -88194.3987 -52873.2032 309.0833 -12204.2952 -165.9116 456281.8845 20.6337 15.9150 SMD 3129300 -23.0956 -6.92419 -26.2244 0 -0 21.494 PRESSURE: 3129300 -12035.4 -302.699 -108.847 -302.699 -11806.7 -177.888 -103.739 -193.847 -13272.1 GPRESSURE: 3129300 662.556 -289.637 16.7379 -209.906 514.781 -135.235 -38.8947 21.0885 -1149.38 PRESSAVG: 3129300 652.988 -16.1771 -57.2119 -16.1771 509.671 158.325 -54.1074 144.247 -1197.33 GPRESSAVG: 3129300 658.675 -7.65149 -50.2807 -0.991713 512.867 146.7 -59.3257 154.409 -1193.28 ENERGY: 3129300 6294.7650 12294.1095 4987.4905 227.2352 -113160.8147 1140.1220 2.6725 0.0000 35213.9524 -53000.4676 308.5228 -88214.4200 -52818.5247 308.7380 -12371.4257 9.3204 455973.3897 -11.5576 -7.2478 SMD 3129400 -22.9488 -7.03597 -26.1082 0 -0 13.3539 PRESSURE: 3129400 -11809.6 -30.5181 -217.115 -30.5181 -11638.5 305.446 -230.951 286.24 -13484.4 GPRESSURE: 3129400 539.594 -154.38 -212.267 -116.932 366.286 230.243 -224.627 310.748 -1490.98 PRESSAVG: 3129400 631.482 -19.0717 -61.7019 -19.0717 558.687 83.1253 -66.7367 63.8175 -1167.42 GPRESSAVG: 3129400 619.29 -31.151 -69.8105 -15.5488 562.458 85.6229 -61.4721 57.2929 -1163.65 ENERGY: 3129400 6409.8907 12197.8849 5010.1229 257.7197 -113038.3194 851.2514 4.5927 0.0000 35368.3153 -52938.5417 309.8752 -88306.8571 -52748.8323 309.1910 -12310.8606 -195.0336 456150.2433 7.5834 6.0329 SMD 3129500 -22.9056 -6.7179 -26.0121 0 -0 6.60619 PRESSURE: 3129500 -11614 -264.269 91.2168 -264.269 -11942.3 98.1917 80.0507 82.1174 -13192.6 GPRESSURE: 3129500 692.491 -75.0661 143.01 -271.434 397.143 93.3886 -72.8502 173.01 -1207.03 PRESSAVG: 3129500 645.676 29.2883 -48.7987 29.2883 544.554 173.605 -58.0281 156.123 -1112.85 GPRESSAVG: 3129500 651.856 25.8783 -61.2847 21.4912 542.861 173.781 -67.3701 152.899 -1112.98 ENERGY: 3129500 6444.3769 12194.1991 5067.1458 243.8322 -113536.7563 1206.0448 4.4444 0.0000 35397.2716 -52979.4415 310.1289 -88376.7131 -52800.4660 309.7059 -12249.6427 -39.1305 456028.9268 25.7925 27.2448 SMD 3129600 -22.7929 -6.83958 -26.0194 0 -0 7.04401 PRESSURE: 3129600 -11696.4 -251.661 -304.375 -251.661 -12222.9 539.796 -322.133 517.808 -13401.7 GPRESSURE: 3129600 574.265 -101.014 -310.465 -171.061 255.624 443.54 -375.331 328.624 -1267.51 PRESSAVG: 3129600 665.822 -70.6786 103.572 -70.6786 464.407 62.8867 89.1795 44.3595 -1150.04 GPRESSAVG: 3129600 667.697 -54.0689 111.363 -81.2313 462.873 67.6042 85.4436 43.3973 -1151.66 ENERGY: 3129600 6450.2315 12270.5126 5023.6778 240.3888 -113238.0873 1001.5513 4.2145 0.0000 35229.9264 -53017.5843 308.6627 -88247.5108 -52836.8788 310.2044 -12440.3463 -145.8749 456278.2918 -6.6047 -7.0311 SMD 3129700 -23.1898 -6.9408 -26.064 0 -0 10.0756 PRESSURE: 3129700 -11348.4 39.9925 39.8802 39.9925 -11672.3 242.718 27.0684 226.823 -12956.3 GPRESSURE: 3129700 790.301 21.6696 -96.3273 21.763 790.527 83.1019 -170.202 179.382 -813.2 PRESSAVG: 3129700 704.297 52.6269 -7.23027 52.6269 560.985 137.971 -24.3681 119.844 -1155.35 GPRESSAVG: 3129700 698.16 39.6603 -5.95561 50.1098 569.694 135.845 -9.34587 116.934 -1160.01 ENERGY: 3129700 6333.1831 12167.4310 5067.6778 231.5558 -113340.8014 1262.8591 2.8962 0.0000 35248.5033 -53026.6951 308.8255 -88275.1984 -52841.7184 308.7086 -11992.3439 255.8761 456517.5626 36.6428 35.9484 SMD 3129800 -22.7921 -6.67281 -26.3612 0 -0 30.6571 PRESSURE: 3129800 -11307.4 -34.011 -66.6651 -34.011 -12315.2 445.678 -76.4857 430.254 -13126 GPRESSURE: 3129800 935.137 55.753 -135.678 -33.7875 259.157 215.709 -245.65 349.648 -983.398 PRESSAVG: 3129800 704.506 -51.2277 99.5897 -51.2277 494.298 158.727 88.257 143.517 -1237.69 GPRESSAVG: 3129800 707.494 -44.6506 94.7685 -50.8216 482.294 154.414 83.3028 148.491 -1239.7 ENERGY: 3129800 6370.2943 12208.4520 5033.6174 240.5341 -113361.3705 1214.2643 1.6068 0.0000 35217.8545 -53074.7472 308.5569 -88292.6016 -52894.8776 308.8244 -12249.5662 70.2985 455747.7571 -12.9633 -16.6365 SMD 3129900 -22.8774 -6.78695 -26.3921 0 -0 32.7308 PRESSURE: 3129900 -11777.1 -328.429 -211.27 -328.429 -12386.9 16.3075 -223.571 -2.87655 -13532.3 GPRESSURE: 3129900 342.737 -65.7381 -100.595 -73.0787 -22.0396 74.6956 -268.748 127.66 -1774.85 PRESSAVG: 3129900 715.167 -57.4462 25.3921 -57.4462 505.84 87.1884 10.5967 71.4124 -1184.12 GPRESSAVG: 3129900 711.225 -57.8846 39.299 -51.9042 506.573 92.8822 11.4446 71.7469 -1175.82 ENERGY: 3129900 6325.7569 12326.4369 5040.0528 250.9042 -113082.5142 1018.9489 1.4771 0.0000 35059.5299 -53059.4075 307.1698 -88118.9374 -52874.3836 309.3532 -12565.4215 -484.7190 456654.8994 12.2966 13.9918 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3130000 -23.3825 -6.64278 -25.8889 0 0 -2.2967 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3130000 -11542.2 183.588 52.8904 183.588 -11328.9 -304.867 47.4484 -325.27 -13414 GPRESSURE: 3130000 537.606 278.54 8.14309 335.213 681.096 -63.3239 106.448 -130.513 -1265.15 PRESSAVG: 3130000 713.389 -90.2029 23.968 -90.2029 469.555 -68.2478 16.7975 -85.744 -1282.28 GPRESSAVG: 3130000 719.573 -98.5804 9.40399 -85.5865 474.896 -66.1685 24.3718 -82.9064 -1287.32 TIMING: 3130000 CPU: 72821.3, 0.0233679/step Wall: 72821.3, 0.0233679/step, 18.6294 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130000 6351.7250 12095.5784 4993.9571 231.9600 -113070.9741 1062.7597 1.3775 0.0000 35197.5385 -53136.0778 308.3789 -88333.6163 -52952.7217 307.9886 -12095.0476 -15.4816 455710.6129 -33.1127 -30.9519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3130000 WRITING COORDINATES TO DCD FILE AT STEP 3130000 WRITING COORDINATES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART VELOCITIES SMD 3130100 -23.4181 -6.09921 -25.8398 0 0 -5.77795 PRESSURE: 3130100 -11374 -133.26 -122.787 -133.26 -11868.9 107.021 -126.815 81.9413 -13107.1 GPRESSURE: 3130100 728.73 -51.5852 36.5267 -155.212 410.27 328.568 62.9623 5.14939 -766.564 PRESSAVG: 3130100 672.919 -63.2191 -17.2938 -63.2191 653.637 71.2758 -16.0576 47.1704 -1335.13 GPRESSAVG: 3130100 672.7 -59.6616 -11.9051 -66.8913 646.858 64.7286 -17.7185 40.7411 -1331.97 ENERGY: 3130100 6392.8562 12217.2135 4994.7323 233.9191 -113527.4685 1285.3852 1.9274 0.0000 35294.1882 -53107.2466 309.2257 -88401.4348 -52921.2242 308.3152 -12116.6936 124.1452 456034.6340 -2.8577 -4.1373 SMD 3130200 -23.5404 -6.39041 -25.5462 0 0 -26.2473 PRESSURE: 3130200 -11351 -229.439 439.37 -229.439 -11364.5 347.017 427.111 317.792 -13277.5 GPRESSURE: 3130200 1039.15 -110.714 321.324 -221.256 807.09 120.501 209.656 127.542 -857.864 PRESSAVG: 3130200 731.813 -146.554 57.8234 -146.554 548.735 42.1598 51.5455 13.6315 -1233.13 GPRESSAVG: 3130200 728.819 -150.344 59.9157 -152.776 553.293 51.9574 51.7058 10.2305 -1230.94 ENERGY: 3130200 6437.0063 12137.3934 4996.7470 250.8027 -113335.6511 1340.6963 3.3303 0.0000 35063.1270 -53106.5480 307.2013 -88169.6750 -52921.3329 308.2789 -11997.6801 329.4574 456008.0759 15.8058 17.0589 SMD 3130300 -23.7999 -6.22048 -25.6844 0 0 -16.7145 PRESSURE: 3130300 -11401.6 -106.057 -132.431 -106.057 -11499.4 512.305 -150.737 486.24 -13175 GPRESSURE: 3130300 899.953 -102.389 -2.42338 -80.3594 362.09 322.693 10.6575 214.539 -995.991 PRESSAVG: 3130300 669.516 -117.018 150.233 -117.018 619.027 50.9725 136.949 24.1599 -1232.05 GPRESSAVG: 3130300 674.317 -108.907 153.119 -122.28 620.552 34.3858 129.865 40.8731 -1234.52 ENERGY: 3130300 6418.0891 12238.0048 4998.0617 261.1545 -113352.5077 1154.6996 3.7121 0.0000 35175.7534 -53103.0324 308.1881 -88278.7858 -52916.9640 308.5946 -12025.3379 88.6839 456898.4941 18.8313 20.1162 SMD 3130400 -23.9436 -6.37225 -25.4667 0 0 -31.9087 PRESSURE: 3130400 -11792.3 12.7074 193.581 12.7074 -11207.5 200.873 180.675 174.467 -13805.5 GPRESSURE: 3130400 477.014 132.268 323.137 -25.3182 802.762 117.971 408.19 27.0301 -1281.1 PRESSAVG: 3130400 673.561 -80.6847 130.391 -80.6847 546.51 145.037 114.527 116.18 -1296.51 GPRESSAVG: 3130400 676.161 -90.5056 125.566 -53.8541 546.269 153.559 117.272 106.288 -1297.41 ENERGY: 3130400 6326.4225 12196.9846 4966.4433 248.5783 -113341.7295 1295.1916 3.2730 0.0000 35171.1186 -53133.7177 308.1475 -88304.8363 -52949.2580 308.5090 -12268.4569 -0.4414 455956.1753 -25.4807 -24.9943 SMD 3130500 -23.694 -6.10372 -24.9578 0 0 -67.3422 PRESSURE: 3130500 -11769.7 -229.165 169.088 -229.165 -12161.9 -158.668 144.928 -174.561 -14148.8 GPRESSURE: 3130500 577.614 -73.0897 73.6455 -98.0767 272.965 -137.126 80.5192 -163.586 -1840.38 PRESSAVG: 3130500 854.794 -62.8872 75.2486 -62.8872 578.911 169.091 56.715 148.276 -1360.7 GPRESSAVG: 3130500 843.091 -53.1294 76.3397 -79.5002 582.596 168.243 44.0544 153.133 -1361.27 ENERGY: 3130500 6393.6487 12324.5501 4999.9907 250.4483 -113349.5264 1203.5019 4.3162 0.0000 35037.6277 -53135.4429 306.9779 -88173.0705 -52954.7445 308.6203 -12693.4883 -329.9346 455752.7795 24.3353 21.4730 SMD 3130600 -23.0161 -5.74693 -24.5574 0 0 -95.2281 PRESSURE: 3130600 -11202.6 -187.512 -75.4962 -187.512 -11369.4 160.91 -88.2936 149.578 -13141.9 GPRESSURE: 3130600 1148.31 -66.5772 -165.182 -31.095 875.558 -5.75761 -66.9665 41.4306 -1106.56 PRESSAVG: 3130600 815.21 -52.6538 41.6421 -52.6538 586.316 49.2067 23.3136 36.6886 -1351 GPRESSAVG: 3130600 813.588 -55.1996 44.8511 -61.1539 584.013 45.3941 30.4644 32.9031 -1363.99 ENERGY: 3130600 6340.4086 12369.9956 5018.5757 243.0711 -113531.3352 1354.2250 4.1633 0.0000 35133.2020 -53067.6938 307.8153 -88200.8958 -52878.8117 308.7921 -11904.6406 305.7672 455813.7779 16.8423 11.2027 SMD 3130700 -22.8718 -6.00342 -24.7903 0 0 -79.1189 PRESSURE: 3130700 -10765.9 -149.22 -42.5648 -149.22 -11286.9 305.471 -33.3667 278.563 -13011.3 GPRESSURE: 3130700 762.236 -129.529 -180.841 -128.153 566.974 296.505 -4.08825 302.558 -1120.78 PRESSAVG: 3130700 708.656 -86.2526 6.9343 -86.2526 629.603 114.654 4.64126 97.4978 -1360.17 GPRESSAVG: 3130700 702.118 -91.9918 6.8503 -75.8654 625.891 116.306 6.49495 100.958 -1345.27 ENERGY: 3130700 6443.9349 12247.3096 4990.2062 271.8424 -113163.6077 1072.4584 3.6191 0.0000 35074.7081 -53059.5290 307.3028 -88134.2371 -52878.1470 308.4753 -11687.9919 69.4776 456829.8954 -7.3028 -5.7536 SMD 3130800 -22.9237 -6.46816 -25.5264 0 0 -28.0446 PRESSURE: 3130800 -11508.3 87.9626 -265.541 87.9626 -12105.5 127.151 -263.026 98.5351 -14081.9 GPRESSURE: 3130800 230.935 47.7741 -119.516 -89.5245 42.5465 182.198 -219.905 104.143 -1971.72 PRESSAVG: 3130800 700.054 -73.1508 -88.2816 -73.1508 531.607 132.48 -82.9523 108.112 -1268.68 GPRESSAVG: 3130800 709.483 -68.0855 -79.912 -73.8869 536.227 131.053 -80.9622 95.7617 -1266.05 ENERGY: 3130800 6354.3799 12342.9883 5029.2071 227.7277 -113327.7868 1032.0321 3.3840 0.0000 35323.9647 -53014.1030 309.4866 -88338.0678 -52828.3733 308.4196 -12565.2271 -566.0780 456454.8987 -12.3410 -6.7810 SMD 3130900 -22.7468 -6.27274 -25.5105 0 0 -29.2169 PRESSURE: 3130900 -11174.8 -96.3794 -222.913 -96.3794 -11596 354.75 -207.064 332.791 -13487 GPRESSURE: 3130900 1134.94 -96.6838 -184.488 -130.796 761.403 206.813 -116.605 52.2617 -1312.05 PRESSAVG: 3130900 715 29.3112 -69.3181 29.3112 559.777 111.741 -62.1252 83.805 -1296.54 GPRESSAVG: 3130900 716.196 35.194 -80.1482 23.4884 561.581 107.717 -60.9622 99.6057 -1288.33 ENERGY: 3130900 6307.4703 12201.7806 4986.5398 259.2159 -113154.9207 1151.3068 4.0277 0.0000 35149.7344 -53094.8452 307.9601 -88244.5796 -52903.6728 308.3232 -12085.9581 194.7643 456244.0099 -7.2553 -3.5182 SMD 3131000 -23.0055 -6.22054 -25.3397 0 0 -41.1527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3131000 -11493.4 3.32912 250.827 3.32912 -11659.5 25.1969 274.912 8.84236 -13368 GPRESSURE: 3131000 685.402 83.6387 130.684 -24.964 515.142 -10.1106 283.932 -41.7128 -1222.03 PRESSAVG: 3131000 777.988 29.6606 11.7746 29.6606 433.109 71.1719 30.6783 51.3946 -1278.96 GPRESSAVG: 3131000 780.482 11.645 12.2166 52.9603 432.079 83.6389 33.5581 46.3053 -1288.4 TIMING: 3131000 CPU: 72844.7, 0.0234002/step Wall: 72844.7, 0.0234002/step, 18.6486 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3131000 6421.0284 12184.3553 4948.0008 245.9076 -113242.2263 1277.7805 4.6423 0.0000 34931.6535 -53228.8578 306.0494 -88160.5114 -53042.4703 307.9128 -12173.6121 -7.1623 456326.3932 -22.6218 -25.2796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3131000 WRITING COORDINATES TO DCD FILE AT STEP 3131000 WRITING COORDINATES TO RESTART FILE AT STEP 3131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3131000 FINISHED WRITING RESTART VELOCITIES SMD 3131100 -22.7154 -6.44579 -25.3206 0 0 -42.546 PRESSURE: 3131100 -11603.5 51.1078 51.4866 51.1078 -11905.8 154.257 74.5323 146.17 -13698.6 GPRESSURE: 3131100 856.901 93.7565 -78.7126 -68.959 378.708 110.9 -56.6276 181.469 -1474.79 PRESSAVG: 3131100 868.67 58.4962 -67.6339 58.4962 493.883 47.3127 -45.8912 36.7537 -1403.16 GPRESSAVG: 3131100 866.746 68.5284 -66.0169 48.5372 496.291 46.0033 -55.2466 31.2046 -1400.63 ENERGY: 3131100 6470.0152 12185.9377 5058.4222 252.9504 -113249.6716 1087.9836 3.2949 0.0000 34992.9143 -53198.1532 306.5862 -88191.0675 -53016.5947 308.5055 -12402.6325 -79.7282 456240.5184 -13.5372 -12.5303 SMD 3131200 -23.0251 -6.57899 -25.0296 0 0 -62.8347 PRESSURE: 3131200 -11177.2 -31.4536 30.3738 -31.4536 -11537.2 148.862 46.091 135.617 -13522.9 GPRESSURE: 3131200 926.807 -275.028 -62.4864 -133.915 680.455 71.4413 116.348 79.1127 -1222.39 PRESSAVG: 3131200 744.202 -58.6673 -141.183 -58.6673 450.156 53.2086 -123.998 39.4855 -1206.7 GPRESSAVG: 3131200 741.155 -61.777 -145.131 -66.0041 448.194 41.6785 -116.861 48.6573 -1200.52 ENERGY: 3131200 6311.4653 12246.5052 4988.0668 244.2218 -113314.8337 1150.5195 1.8757 0.0000 35220.5142 -53151.6652 308.5802 -88372.1794 -52965.0816 308.6039 -12079.1156 128.2916 455911.8979 -4.1152 -3.7233 SMD 3131300 -23.0661 -6.52883 -24.6808 0 0 -87.1427 PRESSURE: 3131300 -11654.3 166.856 -54.6737 166.856 -11852.2 -113.287 -34.4466 -124.28 -13428.8 GPRESSURE: 3131300 345.431 138.948 -121.089 233.598 516.449 -59.3361 -23.4466 94.9277 -1328.23 PRESSAVG: 3131300 686.799 26.1829 -87.3303 26.1829 580.765 88.2408 -69.9031 72.2774 -1235.21 GPRESSAVG: 3131300 690.858 22.2937 -91.2179 28.0781 580.174 90.9486 -66.8935 64.9291 -1246.56 ENERGY: 3131300 6507.7693 12198.5461 4983.8207 266.2271 -113142.5650 1013.0451 2.0891 0.0000 35035.3020 -53135.7655 306.9575 -88171.0675 -52958.7744 308.6630 -12311.7794 -155.4496 457454.1422 10.7852 8.1560 SMD 3131400 -23.4723 -6.05978 -24.9933 0 0 -65.4954 PRESSURE: 3131400 -11217.5 -292.026 -194.163 -292.026 -12160 -12.6058 -174.798 -28.0218 -13652.3 GPRESSURE: 3131400 683.42 -130.693 -187.194 -67.737 244.009 -74.3303 -112.497 -132.605 -1453.43 PRESSAVG: 3131400 697.247 -14.0282 -206.457 -14.0282 435.201 5.28048 -186.522 -4.40577 -1124.7 GPRESSAVG: 3131400 691.228 -6.76512 -196.132 -3.9389 432.76 6.58397 -192.971 2.75816 -1125.61 ENERGY: 3131400 6356.8668 12121.1731 4991.5764 238.6602 -113313.2134 1204.4585 1.8031 0.0000 35304.4461 -53094.2291 309.3156 -88398.6753 -52908.5162 308.5640 -12343.2712 -175.3351 457641.2803 2.5827 -0.5396 SMD 3131500 -23.4662 -6.40626 -24.6125 0 0 -92.0271 PRESSURE: 3131500 -11174.4 -197.74 -264.732 -197.74 -11598.1 238.265 -239.558 224.054 -13167.7 GPRESSURE: 3131500 655.261 -148.297 -66.1222 -121.841 524.403 120.851 -287.737 32.9186 -1237.09 PRESSAVG: 3131500 785.901 7.2618 -81.2081 7.2618 418.886 90.5287 -58.0388 76.1025 -1118.25 GPRESSAVG: 3131500 794.019 3.86611 -79.2345 5.59985 413.547 94.0204 -52.1414 66.1687 -1122.19 ENERGY: 3131500 6355.5196 12194.4079 4995.2648 239.0507 -113266.7349 1162.7025 1.6194 0.0000 35234.1082 -53084.0618 308.6993 -88318.1700 -52895.3007 308.4931 -11980.0534 -19.1404 457376.3975 28.8452 28.4586 SMD 3131600 -23.9614 -6.51779 -24.9838 0 0 -66.2935 PRESSURE: 3131600 -11099.5 -34.6585 215.346 -34.6585 -11378.3 319.983 245.471 295.91 -12765.1 GPRESSURE: 3131600 942.174 -33.6361 111.838 -85.3539 599.978 308.392 102.491 395.037 -1028.7 PRESSAVG: 3131600 773.161 -29.4147 8.36552 -29.4147 397.208 119.238 38.6808 103.212 -1240.34 GPRESSAVG: 3131600 775.723 -19.9346 8.31769 -40.3928 393.823 113.097 27.8704 119.91 -1240.99 ENERGY: 3131600 6391.0539 12092.4598 4987.3591 246.1644 -113326.1897 1298.1411 2.9887 0.0000 35314.4146 -52993.6080 309.4029 -88308.0226 -52801.3475 309.3089 -11747.6037 171.1496 456750.4950 -23.3245 -23.8150 SMD 3131700 -23.6793 -6.69579 -25.3212 0 0 -42.9258 PRESSURE: 3131700 -11400 -136.486 -309.35 -136.486 -11759.6 511.624 -271.587 483.839 -12959.9 GPRESSURE: 3131700 743.746 -10.0014 -144.3 -155.365 342.676 262.034 -387.458 476.467 -941.58 PRESSAVG: 3131700 775.152 31.4069 20.5614 31.4069 478.122 126.649 54.9204 101.154 -1216.44 GPRESSAVG: 3131700 770.925 30.9231 13.1609 42.908 484.353 133.066 53.2027 88.5532 -1209.93 ENERGY: 3131700 6414.9271 12158.2814 5026.4517 257.0984 -112970.5906 1051.8216 4.8206 0.0000 35116.0007 -52941.1890 307.6646 -88057.1898 -52756.6443 308.9981 -12039.8452 48.2805 457530.0148 12.2788 15.1151 SMD 3131800 -23.402 -6.3866 -25.021 0 0 -63.8546 PRESSURE: 3131800 -11453.8 157.446 -133.345 157.446 -11956 194.511 -86.8964 166.767 -13329.1 GPRESSURE: 3131800 325.084 148.976 36.8662 162.406 -90.4473 52.0732 60.0497 218.296 -1363.37 PRESSAVG: 3131800 847.452 37.367 -96.2658 37.367 336.815 49.2394 -55.0733 22.6994 -1139.04 GPRESSAVG: 3131800 844.01 32.5067 -96.4101 25.9753 339.353 48.809 -40.1111 20.1928 -1139.36 ENERGY: 3131800 6426.9182 12235.9186 5046.4416 237.7421 -113341.1177 1127.4530 6.9494 0.0000 35299.7590 -52959.9358 309.2745 -88259.6948 -52770.6664 309.6895 -12246.2768 -376.2440 456523.2715 15.0767 14.6679 SMD 3131900 -23.567 -6.16535 -24.7099 0 0 -85.5323 PRESSURE: 3131900 -11573.4 -206.086 -53.9786 -206.086 -11559.8 462.009 -23.2266 430.383 -13129.4 GPRESSURE: 3131900 540.806 110.93 82.6416 -87.0566 273.17 568.627 220.182 336.625 -1112.44 PRESSAVG: 3131900 653.569 -55.2257 -96.8004 -55.2257 442.456 216.077 -57.0693 184.999 -1069.13 GPRESSAVG: 3131900 661.129 -49.7923 -88.1008 -40.1978 442.144 215.991 -63.5471 185.637 -1067.3 ENERGY: 3131900 6389.3917 12133.4032 4998.6568 239.9768 -113487.2872 1403.2022 5.1944 0.0000 35345.5183 -52971.9438 309.6754 -88317.4620 -52783.8796 309.7058 -12087.5132 -99.4893 456462.2413 8.9662 11.9913 SMD 3132000 -23.0768 -5.81918 -23.9787 0 0 -136.408 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3132000 -11097.5 -510.668 -206.154 -510.668 -11626.6 540.547 -188.231 510.739 -12923.8 GPRESSURE: 3132000 1088.77 -216.407 -192.392 -177.367 498.226 560.504 -80.8842 485.648 -825.039 PRESSAVG: 3132000 691.565 -104.452 21.2017 -104.452 442.071 289.421 45.961 253.979 -1101.25 GPRESSAVG: 3132000 695.189 -109.77 14.8539 -110.059 440.146 287.815 35.1065 255.507 -1100.48 TIMING: 3132000 CPU: 72868, 0.0232776/step Wall: 72868, 0.0232776/step, 18.5445 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3132000 6414.7271 12151.3483 5082.2909 233.2238 -113365.1770 1284.7284 3.4493 0.0000 35197.5485 -52997.8606 308.3790 -88195.4091 -52812.0680 308.6635 -11882.6362 253.9849 456361.1278 10.7958 11.6170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3132000 WRITING COORDINATES TO DCD FILE AT STEP 3132000 WRITING COORDINATES TO RESTART FILE AT STEP 3132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3132000 FINISHED WRITING RESTART VELOCITIES SMD 3132100 -22.8289 -5.44571 -23.7538 0 0 -152.106 PRESSURE: 3132100 -10872.2 -285.04 -203.551 -285.04 -11637 228.498 -186.453 206.85 -13075.4 GPRESSURE: 3132100 1181.85 -51.8049 16.9259 -165.6 728.583 265.256 -146.996 129.36 -830.23 PRESSAVG: 3132100 805.64 -132.673 -54.9578 -132.673 344.395 188.957 -31.9417 164.617 -1109.82 GPRESSAVG: 3132100 801.788 -140.728 -55.4458 -133.577 341.031 191.25 -19.4287 166.061 -1114.7 ENERGY: 3132100 6448.5317 12216.0005 5068.1985 256.2692 -113515.5702 1338.9116 2.8209 0.0000 35207.9483 -52976.8895 308.4701 -88184.8377 -52788.9216 308.7907 -11861.5553 360.0690 455307.9449 13.4066 9.3737 SMD 3132200 -23.0817 -5.62685 -23.9558 0 0 -138.141 PRESSURE: 3132200 -11129.5 -75.7672 118.861 -75.7672 -11596.2 386.108 127.818 372.181 -13553 GPRESSURE: 3132200 744.836 -178.509 225.385 11.7234 455.72 298.793 78.8973 140.878 -1451.32 PRESSAVG: 3132200 773.817 -18.3557 48.8097 -18.3557 446.773 153.954 59.5796 137.329 -1190.89 GPRESSAVG: 3132200 773.36 -17.976 49.4208 -25.3228 439.61 148.118 57.3639 136.251 -1187.24 ENERGY: 3132200 6520.5266 12232.4926 5060.7077 241.7648 -113022.9549 860.2361 1.7735 0.0000 35096.0450 -53009.4085 307.4897 -88105.4536 -52823.4942 309.5936 -12092.8856 -83.5889 456069.1652 9.8987 8.5764 LDB: ============= START OF LOAD BALANCING ============== 72917.1 LDB: ============== END OF LOAD BALANCING =============== 72917.1 SMD 3132300 -23.4308 -5.7372 -23.8597 0 0 -144.885 PRESSURE: 3132300 -11145.1 26.9694 -9.85439 26.9694 -12257.8 422.014 5.60619 410.37 -13057.2 GPRESSURE: 3132300 866.058 38.7979 -93.6759 97.9076 112.745 58.5213 48.3756 197.149 -950.65 PRESSAVG: 3132300 778.396 -107.638 34.8666 -107.638 352.285 52.0575 51.0674 37.8611 -1132.18 GPRESSAVG: 3132300 776.699 -99.8745 25.9176 -102.425 360.846 49.4691 61.8663 47.1533 -1124.27 ENERGY: 3132300 6383.7302 12198.7988 5012.0316 252.6039 -113305.3985 1058.3662 2.5017 0.0000 35328.0729 -53069.2932 309.5226 -88397.3661 -52880.4187 308.9111 -12153.3658 9.3845 455329.0772 -0.4990 4.4263 LDB: ============= START OF LOAD BALANCING ============== 72919.4 LDB: TIME 72919.4 LOAD: AVG 1.54412 MAX 1.58524 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2625 LDB: TIME 72919.4 LOAD: AVG 1.54412 MAX 1.58524 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2625 LDB: ============== END OF LOAD BALANCING =============== 72919.4 SMD 3132400 -23.7869 -5.49872 -23.7628 0 0 -151.684 PRESSURE: 3132400 -11324.5 -62.0534 105.872 -62.0534 -12070.4 197.78 114.844 178.793 -13300 GPRESSURE: 3132400 928.952 -27.7935 58.548 57.1407 328.549 162.09 -4.8398 1.61468 -1182.16 PRESSAVG: 3132400 768.683 -63.0662 58.9618 -63.0662 364.33 106.905 71.1258 91.6233 -1117.89 GPRESSAVG: 3132400 774.663 -65.3287 65.9183 -60.7884 365.173 112.854 61.7265 84.6405 -1129.02 ENERGY: 3132400 6367.6707 12148.5332 4997.5281 265.6522 -113155.5286 1034.4071 2.3785 0.0000 35201.8142 -53137.5445 308.4164 -88339.3587 -52942.3642 308.2887 -12231.6148 25.1145 455601.7207 5.0421 3.6039 SMD 3132500 -23.7961 -5.5394 -23.8923 0 0 -142.758 PRESSURE: 3132500 -11503.1 195.114 -84.4581 195.114 -11871.6 -13.349 -74.3802 -36.1785 -13646.9 GPRESSURE: 3132500 721.699 100.792 7.88029 97.5227 357.91 -27.8043 -19.6899 -249.91 -1370.98 PRESSAVG: 3132500 742.22 -72.448 46.8771 -72.448 370.526 105.127 57.1165 86.3595 -1127.45 GPRESSAVG: 3132500 737.562 -74.3035 54.7341 -92.8584 364.962 116.898 56.3734 80.99 -1124.8 ENERGY: 3132500 6348.0004 12113.1487 5031.1846 241.2339 -113190.7664 1060.7530 3.0196 0.0000 35359.8919 -53033.5343 309.8014 -88393.4263 -52839.3482 308.9806 -12340.5395 -97.1223 455528.4297 -4.9017 -7.4266 SMD 3132600 -23.8459 -5.61831 -23.9466 0 0 -139.058 PRESSURE: 3132600 -11497.3 162.28 59.9786 162.28 -11396.4 14.4497 64.4754 -7.66281 -13042.1 GPRESSURE: 3132600 634.074 -56.6541 85.568 -115.955 493.228 -63.3912 104.814 46.6442 -1216.56 PRESSAVG: 3132600 602.559 -56.607 4.45864 -56.607 446.461 24.3869 13.5253 2.11979 -1182.63 GPRESSAVG: 3132600 605.633 -56.1143 -5.33272 -47.9201 439.733 19.0194 22.5354 13.2419 -1181.04 ENERGY: 3132600 6373.9458 12194.7618 4974.9107 240.4803 -113152.1536 1104.7360 2.3501 0.0000 35182.0561 -53078.9130 308.2433 -88260.9690 -52887.0221 308.1569 -11978.5895 -29.7532 455797.5719 -44.5371 -45.2241 SMD 3132700 -23.9668 -5.37696 -23.3632 0 0 -179.662 PRESSURE: 3132700 -11719.9 15.457 18.1392 15.457 -10948.2 248.942 25.6448 226.929 -13476.3 GPRESSURE: 3132700 555.106 -414.836 56.5003 -198.617 771.584 256.698 26.6895 87.4931 -1451.27 PRESSAVG: 3132700 752.739 -56.8728 126.79 -56.8728 516.986 107.958 129.472 84.6358 -1249.01 GPRESSAVG: 3132700 747.782 -51.0178 129.601 -52.8307 530.666 107.96 118.614 80.6796 -1254 ENERGY: 3132700 6415.8695 12160.5067 4986.2075 234.5614 -113350.8903 1125.3080 2.4493 0.0000 35257.0453 -53168.9425 308.9003 -88425.9878 -52979.0177 308.9187 -12048.1443 -41.5251 454976.2603 6.9065 8.1511 SMD 3132800 -23.936 -5.02788 -23.723 0 0 -154.727 PRESSURE: 3132800 -11216.8 -64.1715 336.546 -64.1715 -11424.3 79.2747 334.309 47.853 -13086.1 GPRESSURE: 3132800 1010.78 -7.80413 340.884 21.4448 694.158 273.751 307.411 -114.627 -1094.58 PRESSAVG: 3132800 651.962 -107.722 87.0184 -107.722 553.611 22.3063 89.4209 -4.16092 -1160.85 GPRESSAVG: 3132800 668.139 -106.996 81.4382 -97.0318 550.342 12.6465 95.0985 -8.20333 -1158.26 ENERGY: 3132800 6459.7800 12124.6512 5018.2404 241.6035 -113298.7516 1063.8770 2.8121 0.0000 35240.7708 -53147.0167 308.7577 -88387.7875 -52961.2268 309.1428 -11909.0600 203.4528 454893.1307 14.9075 20.0746 SMD 3132900 -23.9153 -4.76413 -23.8082 0 0 -148.883 PRESSURE: 3132900 -11845.3 84.0577 216.667 84.0577 -12336.3 -77.7217 225.451 -103.39 -13212 GPRESSURE: 3132900 676.289 36.2721 44.7017 -77.479 335.027 -173.033 125.677 57.7564 -1185.3 PRESSAVG: 3132900 617.249 -13.6888 5.22787 -13.6888 544.503 141.849 5.68024 114.639 -1242.57 GPRESSAVG: 3132900 608.939 -13.4579 7.71604 -23.1594 558.492 141.777 -1.09213 125.43 -1246.71 ENERGY: 3132900 6489.4425 12178.9705 5040.0329 232.0354 -113411.8204 1144.9228 2.2534 0.0000 35175.4444 -53148.7184 308.1854 -88324.1628 -52955.3894 309.0400 -12464.5209 -57.9931 455428.7408 -26.9388 -26.4273 SMD 3133000 -23.8801 -4.81415 -23.6326 0 0 -161.147 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3133000 -11618.7 335.324 -183.735 335.324 -12164.7 80.9592 -180.098 46.5573 -12881.3 GPRESSURE: 3133000 439.798 200.355 -236.359 57.0544 557.036 53.4907 -304.663 53.3004 -1020.8 PRESSAVG: 3133000 650.552 38.4985 66.7293 38.4985 577.726 114.544 72.0887 84.4544 -1166.24 GPRESSAVG: 3133000 647.355 37.3464 70.6884 43.171 574.521 110.905 77.3539 70.7215 -1164.13 TIMING: 3133000 CPU: 72891.3, 0.0233263/step Wall: 72891.3, 0.0233263/step, 18.5768 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3133000 6443.2089 12153.6903 5017.0595 234.2139 -113235.0761 1099.9075 3.0611 0.0000 35125.5972 -53158.3378 307.7486 -88283.9350 -52972.9786 308.3975 -12221.5796 -7.9879 455221.9223 20.6788 19.2495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3133000 WRITING COORDINATES TO DCD FILE AT STEP 3133000 WRITING COORDINATES TO RESTART FILE AT STEP 3133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3133000 FINISHED WRITING RESTART VELOCITIES SMD 3133100 -23.7957 -5.34788 -23.6152 0 0 -162.427 PRESSURE: 3133100 -11920.1 -38.7919 173.666 -38.7919 -12117 120.612 171.043 81.7536 -13275.1 GPRESSURE: 3133100 512.351 -256.775 133.924 -86.4598 686.482 9.31175 31.9181 59.2914 -1110.87 PRESSAVG: 3133100 691.578 10.8571 145.832 10.8571 509.64 20.6602 151.391 -15.8278 -1161.46 GPRESSAVG: 3133100 686.919 4.37917 149.169 13.8868 504.02 25.3833 150.843 -11.1774 -1154.1 ENERGY: 3133100 6489.8259 12069.9140 5034.2449 256.5065 -113339.4015 1073.7724 4.1164 0.0000 35170.4288 -53240.5927 308.1414 -88411.0214 -53059.2615 307.9060 -12437.3868 29.3202 454762.2737 13.2538 12.2790 SMD 3133200 -23.5144 -5.78049 -23.9905 0 0 -136.424 PRESSURE: 3133200 -11799 176.387 223.74 176.387 -12679.2 282.392 214.582 249.28 -14065.1 GPRESSURE: 3133200 238.677 -13.1197 142.28 258.778 59.9805 -4.03237 108.852 98.9241 -1784.46 PRESSAVG: 3133200 702.6 9.96641 141.555 9.96641 554.9 148.173 136.279 112.837 -1246.17 GPRESSAVG: 3133200 706.539 9.64314 140.421 -2.98241 553.314 145.358 135.582 113.995 -1245.16 ENERGY: 3133200 6440.4814 12147.5711 5026.8128 259.6608 -113078.9711 948.8925 3.8657 0.0000 35012.7657 -53238.9212 306.7601 -88251.6868 -53055.9504 307.9765 -12847.7583 -495.2663 455597.1347 3.7770 4.8982 SMD 3133300 -23.1526 -5.5104 -24.014 0 0 -134.859 PRESSURE: 3133300 -11913.1 -73.8456 390.081 -73.8456 -12009.8 152.341 374.366 125.989 -13386.7 GPRESSURE: 3133300 286.575 -58.9882 132.486 -76.072 750.094 175.753 347.085 63.0585 -1215.48 PRESSAVG: 3133300 611.369 -21.3136 58.0764 -21.3136 508.512 149.058 45.1405 118.929 -1157.35 GPRESSAVG: 3133300 609.278 -17.0101 58.5158 -18.4939 505.581 153.937 45.5126 119.432 -1162.72 ENERGY: 3133300 6375.0099 12131.6642 4991.3913 241.9679 -113481.7484 1356.1912 3.6303 0.0000 35153.9480 -53227.9456 307.9970 -88381.8936 -53037.0264 308.3830 -12436.5392 -59.6030 455356.5057 -12.4884 -15.9546 SMD 3133400 -22.952 -5.42369 -23.9128 0 0 -141.961 PRESSURE: 3133400 -11402.6 208.368 -21.8916 208.368 -12476.7 34.6403 -30.3069 12.136 -13182.6 GPRESSURE: 3133400 626.887 205.816 123.026 46.2816 61.77 -183.192 -54.6412 79.0902 -1375.99 PRESSAVG: 3133400 658.929 44.9186 -20.429 44.9186 561.242 14.5484 -32.9114 -10.2949 -1199.01 GPRESSAVG: 3133400 657.774 37.009 -21.091 55.0513 558.683 10.9917 -24.4273 -4.4303 -1200.62 ENERGY: 3133400 6380.6552 12354.2292 5002.2347 271.9888 -113216.1645 1048.2158 2.9784 0.0000 34956.0426 -53199.8197 306.2631 -88155.8623 -53016.3204 308.7774 -12353.9763 -229.1115 456711.7775 7.0552 5.2804 SMD 3133500 -22.578 -5.78818 -23.7836 0 0 -151.009 PRESSURE: 3133500 -11231 -388.203 234.533 -388.203 -12642.5 244.168 223.86 229.589 -13800.5 GPRESSURE: 3133500 705.347 -191.274 182.255 -280.733 -57.653 5.5166 110.273 32.3168 -1654.08 PRESSAVG: 3133500 754.581 25.2669 64.8078 25.2669 486.893 73.5109 59.5795 51.6986 -1205.34 GPRESSAVG: 3133500 749.571 26.4243 56.744 22.1053 493.773 63.7736 65.2 40.0584 -1204.76 ENERGY: 3133500 6409.7605 12142.0273 4990.5885 245.6743 -113415.1373 1225.0101 2.4418 0.0000 35192.4925 -53207.1423 308.3347 -88399.6348 -53016.5989 308.8752 -12558.0277 -335.4627 455489.9725 12.0447 12.8627 SMD 3133600 -23.2085 -5.42165 -23.9894 0 0 -136.778 PRESSURE: 3133600 -11606.4 -287.746 -145.543 -287.746 -11677.8 10.2549 -149.745 -5.69652 -13226.8 GPRESSURE: 3133600 756.242 -316.398 -57.3656 -283.513 816.741 -21.4208 -151.197 -47.4234 -1136.45 PRESSAVG: 3133600 700.35 -62.5362 63.1679 -62.5362 487.293 114.195 54.9636 102.545 -1190.17 GPRESSAVG: 3133600 711.95 -56.7667 63.5055 -60.6847 478.805 124.136 43.015 103.714 -1188.69 ENERGY: 3133600 6432.8368 12184.2579 5037.5906 249.0473 -113139.1978 1065.0880 2.4379 0.0000 34986.4252 -53181.5141 306.5293 -88167.9394 -52999.2643 308.8510 -12170.3165 145.5120 455520.8795 -0.8418 0.6875 SMD 3133700 -23.7639 -4.9927 -23.5776 0 0 -165.459 PRESSURE: 3133700 -11305.8 53.9053 57.7849 53.9053 -11503 -168.228 35.9069 -186.223 -13206 GPRESSURE: 3133700 895.026 87.4748 171.867 232.642 757.662 -244.978 214.472 -264.674 -1047.87 PRESSAVG: 3133700 629.385 -12.318 -17.2596 -12.318 572.38 36.0516 -29.2225 19.483 -1234.68 GPRESSAVG: 3133700 631.737 -18.8361 -13.1701 -16.5488 566.938 39.6997 -33.4407 16.4191 -1238.15 ENERGY: 3133700 6380.1851 12208.1776 5019.8776 242.3102 -113405.7280 1136.8412 4.0059 0.0000 35181.7921 -53232.5382 308.2410 -88414.3303 -53042.9567 308.6848 -12004.9247 201.6070 454481.9591 -10.9726 -13.1601 SMD 3133800 -23.9892 -5.06223 -23.698 0 0 -157.161 PRESSURE: 3133800 -11432.5 -121.101 -13.8034 -121.101 -11511.4 103.088 -18.4492 84.805 -13225.7 GPRESSURE: 3133800 701.727 39.5436 -60.4849 9.30918 762.843 65.9324 -178.164 -31.4206 -1113.46 PRESSAVG: 3133800 631.031 16.4607 16.1678 16.4607 577.772 28.4589 3.67228 8.6211 -1124.93 GPRESSAVG: 3133800 622.755 26.5371 16.4091 7.66325 594.957 18.062 8.44818 13.9868 -1124.54 ENERGY: 3133800 6383.4675 12204.5344 5057.8041 256.4991 -113688.0447 1268.0306 3.5791 0.0000 35366.6302 -53147.4997 309.8604 -88514.1299 -52953.4313 309.7071 -12056.5586 117.0366 455527.4300 27.9563 31.0568 SMD 3133900 -24.4241 -5.38556 -23.6379 0 0 -161.406 PRESSURE: 3133900 -11640.7 157.081 97.5965 157.081 -11189.6 309.013 94.324 295.474 -12764.6 GPRESSURE: 3133900 540.119 1.81627 156.196 99.9823 903.549 272.98 239.127 81.1041 -976.873 PRESSAVG: 3133900 672.912 -47.0666 158.223 -47.0666 612.504 157.602 155.895 142.919 -1182.34 GPRESSAVG: 3133900 676.096 -56.2343 161.256 -34.8306 612.045 169.514 150.56 140.096 -1181.12 ENERGY: 3133900 6382.5513 12006.0621 5024.7409 236.4907 -113222.9327 1189.4116 1.5997 0.0000 35205.0122 -53177.0642 308.4444 -88382.0764 -52992.3704 309.0680 -11864.9597 155.5984 456133.5927 34.3589 35.6753 SMD 3134000 -24.7257 -5.6722 -24.2296 0 0 -120.365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3134000 -11543.2 -228.23 169.4 -228.23 -11640.3 218.105 181.518 222.457 -12678.5 GPRESSURE: 3134000 829.503 -210.333 339.827 -217.145 750.671 56.1598 113.106 53.9171 -801.761 PRESSAVG: 3134000 527.258 -85.2646 29.6118 -85.2646 686.738 118.595 33.7995 111.267 -1158.85 GPRESSAVG: 3134000 536.236 -85.6475 22.9092 -87.6458 681.861 116.316 37.6054 109.657 -1155.22 TIMING: 3134000 CPU: 72914.7, 0.0233501/step Wall: 72914.7, 0.0233501/step, 18.5892 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3134000 6318.8809 12363.2186 4930.4861 244.7671 -113581.9641 1367.8756 1.1557 0.0000 35154.3305 -53201.2497 308.0004 -88355.5803 -53011.3150 308.9258 -11954.0145 259.4710 454892.5377 18.3837 20.9604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3134000 WRITING COORDINATES TO DCD FILE AT STEP 3134000 WRITING COORDINATES TO RESTART FILE AT STEP 3134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3134000 FINISHED WRITING RESTART VELOCITIES SMD 3134100 -24.4733 -5.39286 -23.594 0 0 -164.596 PRESSURE: 3134100 -11401.6 267.561 389.694 267.561 -11366 433.384 395.761 429.906 -13354.6 GPRESSURE: 3134100 1161.45 196.03 373.612 50.2873 692.707 321.935 341.47 389.77 -1164.35 PRESSAVG: 3134100 599.607 36.0833 93.7305 36.0833 527.873 283.941 100.483 283.962 -1197.17 GPRESSAVG: 3134100 596.093 33.7751 95.0628 40.6283 533.283 282.654 89.5174 288.791 -1198.2 ENERGY: 3134100 6310.4457 12152.2858 4999.6150 250.9791 -113502.0864 1357.2379 1.6024 0.0000 35276.3047 -53153.6157 309.0690 -88429.9204 -52963.6708 309.1412 -12040.7244 229.9362 455559.7537 -23.2303 -22.9404 SMD 3134200 -24.0743 -4.64585 -23.5465 0 0 -167.963 PRESSURE: 3134200 -12213.7 165.244 310.737 165.244 -12493.1 -99.3772 313.815 -104.832 -13359.8 GPRESSURE: 3134200 255.908 50.7412 57.3836 83.8272 128.465 99.7789 265.534 -36.6126 -1274.78 PRESSAVG: 3134200 441.573 34.6284 99.5071 34.6284 624.74 179.715 106.923 174.26 -1062.05 GPRESSAVG: 3134200 440.413 31.9482 94.4206 35.2033 619.935 176.488 119.873 177.385 -1064.4 ENERGY: 3134200 6281.8103 12260.4174 4964.3759 240.4707 -113483.2952 1198.8296 2.4900 0.0000 35373.0301 -53161.8711 309.9165 -88534.9013 -52967.2073 309.3616 -12688.8800 -296.8006 455551.7094 1.4205 -1.3509 SMD 3134300 -23.6385 -4.07622 -23.4746 0 0 -173.028 PRESSURE: 3134300 -12030.1 174.052 321.576 174.052 -11487.6 -299.668 320.647 -312.674 -13577.5 GPRESSURE: 3134300 417.684 30.8339 260.667 85.8698 622.029 -153.327 147.235 -182.659 -1491.85 PRESSAVG: 3134300 632.871 -26.2309 67.7055 -26.2309 523.48 96.624 65.7873 86.498 -1167.41 GPRESSAVG: 3134300 625.5 -13.1434 65.6687 -24.1344 527.735 101.064 64.7891 74.025 -1171.92 ENERGY: 3134300 6333.6012 12258.7443 5078.3568 268.0029 -113276.6169 1149.0936 2.7790 0.0000 35133.1932 -53052.8460 307.8152 -88186.0392 -52870.5077 309.0043 -12365.0616 -150.7115 456468.1993 -3.6854 -6.2293 SMD 3134400 -23.4663 -4.19199 -23.6135 0 0 -163.452 PRESSURE: 3134400 -11844.5 91.6255 376.309 91.6255 -11006.9 105.545 384.384 95.1037 -12880.8 GPRESSURE: 3134400 443.681 65.0443 178.863 -101.132 850.772 61.9673 298.455 78.2324 -955.503 PRESSAVG: 3134400 564.731 3.38964 21.0344 3.38964 603.264 -5.73783 25.0461 -17.739 -1072.76 GPRESSAVG: 3134400 575.398 3.97 19.6754 -4.70684 592.215 -8.00328 19.5953 -11.824 -1076.87 ENERGY: 3134400 6396.7336 12233.0493 5009.6298 233.8344 -113494.1514 1338.5793 2.5179 0.0000 35166.4836 -53113.3237 308.1069 -88279.8072 -52925.2202 309.3909 -11910.7471 112.9831 455927.1101 31.7461 30.2471 SMD 3134500 -23.0381 -4.56508 -23.5778 0 0 -165.999 PRESSURE: 3134500 -12134.1 -82.2721 338.465 -82.2721 -11437.7 196.575 338.116 173.953 -13038.6 GPRESSURE: 3134500 411.504 -58.6061 157 -127.824 572.076 199.762 -108.601 9.47077 -1043.81 PRESSAVG: 3134500 436.057 -25.4143 78.2992 -25.4143 518.469 -7.51135 83.3087 -22.8118 -966.757 GPRESSAVG: 3134500 431.064 -26.6617 96.4188 -21.8913 529.37 -3.52809 72.8654 -24.0196 -959.648 ENERGY: 3134500 6418.8764 12193.7347 4957.4042 235.7448 -113212.0644 1144.1473 3.6547 0.0000 35098.5742 -53159.9281 307.5119 -88258.5024 -52977.3951 308.3024 -12203.4784 -20.0751 456435.4934 -4.0771 0.2623 SMD 3134600 -22.867 -5.09455 -23.9706 0 0 -138.778 PRESSURE: 3134600 -11416.5 -15.2617 471.655 -15.2617 -12126.3 115.075 465.435 99.7217 -13460.2 GPRESSURE: 3134600 811.567 103.682 284.656 49.5223 117.591 134.351 182.204 144.97 -1503.71 PRESSAVG: 3134600 647.074 -34.1844 138.795 -34.1844 535.848 3.64993 136.533 -18.21 -1124.39 GPRESSAVG: 3134600 646.745 -32.8633 138.348 -26.3831 536.197 -2.62762 143.471 -23.29 -1123.14 ENERGY: 3134600 6358.9310 12171.9879 5014.0866 269.5419 -113349.4889 1160.1560 3.2326 0.0000 35219.0566 -53152.4963 308.5675 -88371.5528 -52966.7026 308.3323 -12334.3262 -191.5181 456559.6691 19.5111 19.9327 SMD 3134700 -23.0472 -5.76832 -24.147 0 0 -126.594 PRESSURE: 3134700 -11597 -298.927 632.113 -298.927 -11403.2 63.5791 626.302 55.4177 -13251.4 GPRESSURE: 3134700 715.174 -160.449 262.893 -254.255 777.186 147.344 216.04 -1.0963 -1448.58 PRESSAVG: 3134700 596.826 19.1864 114.356 19.1864 547.276 22.1666 107.199 11.9687 -1142.04 GPRESSAVG: 3134700 598.313 18.87 113.653 18.3692 548.047 31.1226 105.632 24.2672 -1142.58 ENERGY: 3134700 6280.3050 12252.4157 4992.6411 227.9482 -113174.7675 1129.9605 1.6854 0.0000 35180.3731 -53109.4385 308.2285 -88289.8116 -52926.2487 309.0011 -12083.8611 14.5938 457005.4549 0.6885 1.2582 SMD 3134800 -23.5764 -5.88659 -24.1963 0 0 -123.233 PRESSURE: 3134800 -12293.8 10.8146 94.778 10.8146 -12343.3 73.8371 90.7946 75.0303 -14023.8 GPRESSURE: 3134800 16.7948 163.598 -106.986 118.019 -54.6391 26.5973 -38.7953 67.2936 -1836.38 PRESSAVG: 3134800 693.727 52.5449 39.6767 52.5449 581.945 23.8188 34.9161 16.5531 -1267.47 GPRESSAVG: 3134800 690.617 47.3927 31.5547 48.905 572.803 18.3765 44.2422 21.7462 -1266.67 ENERGY: 3134800 6530.9064 12215.1148 4977.2412 260.0273 -113317.1348 1085.2641 1.0712 0.0000 35271.0217 -52976.4882 309.0228 -88247.5099 -52793.6059 309.5768 -12886.9580 -624.7413 457193.1940 2.7333 -1.0847 SMD 3134900 -23.4485 -5.21112 -24.2828 0 0 -117.294 PRESSURE: 3134900 -11493 -93.6683 260.808 -93.6683 -11979.6 259.199 259.398 259.477 -13178.8 GPRESSURE: 3134900 698.78 -1.35703 186.809 -0.0585068 449.999 141.1 221.873 169.406 -1058.02 PRESSAVG: 3134900 642.643 43.5206 10.9693 43.5206 579.224 156.367 9.83874 155.865 -1259.55 GPRESSAVG: 3134900 640.694 51.8338 11.3728 45.0177 573.104 161.646 6.12103 138.038 -1253.94 ENERGY: 3134900 6400.8239 12215.7370 5026.3485 227.8075 -112979.9932 997.7760 1.6931 0.0000 35207.8217 -52901.9856 308.4690 -88109.8072 -52721.3119 310.1884 -12217.1048 30.2513 457063.4445 -12.5622 -13.3814 SMD 3135000 -23.1365 -5.13568 -24.0038 0 0 -136.747 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3135000 -11816 73.8402 412.499 73.8402 -11093.9 52.8274 413.18 48.2608 -13301.5 GPRESSURE: 3135000 632.767 111.473 200.36 132.989 1024.04 -18.4277 243.399 -40.8682 -1178.16 PRESSAVG: 3135000 732.175 43.3191 187.233 43.3191 614.145 128.34 186.965 126.47 -1371.48 GPRESSAVG: 3135000 732.607 33.1807 182.037 35.1877 622.852 128.591 195.289 128.948 -1379.16 TIMING: 3135000 CPU: 72937.9, 0.0232203/step Wall: 72937.9, 0.0232203/step, 18.4795 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3135000 6258.0731 12172.1501 5037.5143 262.1762 -113455.5075 1453.3774 1.6600 0.0000 35439.8387 -52830.7177 310.5018 -88270.5563 -52640.0160 309.2125 -12070.4717 159.5499 456772.4961 -8.3873 -7.9002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3135000 WRITING COORDINATES TO DCD FILE AT STEP 3135000 WRITING COORDINATES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART VELOCITIES SMD 3135100 -23.1221 -5.45215 -24.1898 0 0 -123.897 PRESSURE: 3135100 -11440.6 498.531 537.767 498.531 -11465.9 145.87 535.687 136.452 -14279.2 GPRESSURE: 3135100 667.162 394.309 318.061 303.264 434.55 91.8013 295.266 65.1919 -1679.52 PRESSAVG: 3135100 618.972 11.2511 104.748 11.2511 638.3 128.289 100.023 119.943 -1316.73 GPRESSAVG: 3135100 624.967 9.3932 111.89 15.3882 633.282 116.392 100.106 121.007 -1312.49 ENERGY: 3135100 6468.8172 12133.2528 5044.2169 245.5785 -113179.6666 1212.5112 2.2514 0.0000 35251.6044 -52821.4342 308.8526 -88073.0386 -52639.8838 310.4573 -12395.2247 -192.6026 458015.4846 -19.8192 -18.0817 SMD 3135200 -23.1543 -5.83734 -24.8063 0 0 -81.13 PRESSURE: 3135200 -11919 -195.516 -79.0858 -195.516 -11366.9 237.312 -69.728 226.823 -13253.9 GPRESSURE: 3135200 230.067 -71.8603 -378.683 -10.0976 655.879 54.4273 -199.736 6.8375 -1139.97 PRESSAVG: 3135200 672.578 -41.0666 94.8917 -41.0666 545.947 105.206 101.614 95.0407 -1199.3 GPRESSAVG: 3135200 669.343 -41.9436 89.6419 -41.0918 550.098 112.186 103.848 91.8712 -1193.8 ENERGY: 3135200 6449.1039 12219.0479 5041.5653 235.1617 -113136.1559 1180.9648 3.2908 0.0000 35164.4371 -52842.5845 308.0889 -88007.0216 -52662.0756 309.7117 -12179.9077 -84.6734 457678.9099 6.4090 8.5456 SMD 3135300 -23.2791 -6.28093 -25.1483 0 0 -57.4376 PRESSURE: 3135300 -10871.2 -156.94 -60.4988 -156.94 -11530.6 189.932 -62.086 178.558 -13039.3 GPRESSURE: 3135300 1085.36 -164.558 -203.286 -104.602 871.112 -28.4329 47.235 189.194 -789.296 PRESSAVG: 3135300 655.915 -47.8409 14.8576 -47.8409 514.128 64.2267 16.4952 54.7367 -1273.68 GPRESSAVG: 3135300 653.355 -40.1242 16.6844 -46.7398 524.57 61.008 7.36171 69.1112 -1277.23 ENERGY: 3135300 6301.2199 12220.8075 5015.5932 236.2222 -113205.2689 1365.9644 2.4561 0.0000 35179.5318 -52883.4737 308.2212 -88063.0055 -52697.0514 309.6333 -11813.7214 389.0590 456459.8170 -34.5451 -33.1018 SMD 3135400 -23.0642 -6.25263 -25.3257 0 0 -45.1808 PRESSURE: 3135400 -11432.9 -463.571 -15.6055 -463.571 -11691.1 -55.1901 -15.1952 -69.2378 -13566 GPRESSURE: 3135400 961.908 -266.867 87.4615 -378.054 693.402 -69.192 200.067 39.4566 -1480.37 PRESSAVG: 3135400 639.347 -11.6134 102.18 -11.6134 554.325 127.668 100.069 117.038 -1187.41 GPRESSAVG: 3135400 642.34 -18.8355 95.8159 -11.6322 545.826 131.719 103.121 112.736 -1188.13 ENERGY: 3135400 6417.2704 12230.1926 4969.5115 235.1884 -113343.0988 1277.8535 2.1869 0.0000 35328.9840 -52881.9114 309.5306 -88210.8954 -52706.5260 309.6680 -12230.0187 58.3137 456410.1433 2.0865 0.0126 SMD 3135500 -22.939 -6.71586 -25.1907 0 0 -54.634 PRESSURE: 3135500 -11601.9 -241.1 414.378 -241.1 -11454.6 -197.279 412.493 -210.866 -13322.9 GPRESSURE: 3135500 594.168 -204.406 264.353 -33.3216 861.653 -84.1321 311.635 -132.94 -1302.11 PRESSAVG: 3135500 592.339 -126.446 50.0488 -126.446 540.35 25.3313 51.8597 12.7179 -1168.75 GPRESSAVG: 3135500 589.554 -123.709 55.7176 -126.628 537.892 21.1871 39.0872 14.9025 -1178.04 ENERGY: 3135500 6354.4701 12311.6567 5017.7009 236.9934 -113316.9663 1293.9791 2.9985 0.0000 35226.5008 -52872.6669 308.6327 -88099.1677 -52683.9299 310.1380 -12126.4487 51.2381 456090.8021 -12.0189 -16.8638 SMD 3135600 -23.2239 -6.6445 -25.243 0 0 -51.0662 PRESSURE: 3135600 -11336.1 -322.034 -7.14578 -322.034 -12177 31.2325 -7.32265 18.4226 -13442.4 GPRESSURE: 3135600 870.484 -143.182 -43.6116 -153.171 455.398 89.1469 -20.7729 -50.4204 -1291.34 PRESSAVG: 3135600 688.596 -75.565 192.463 -75.565 544.201 -20.5627 193.433 -32.0701 -1276.49 GPRESSAVG: 3135600 689.337 -75.7872 187.139 -81.3612 548.518 -18.6796 208.894 -37.3248 -1269.68 ENERGY: 3135600 6352.6316 12230.3609 4996.1938 248.7619 -113428.1695 1226.7163 2.2542 0.0000 35480.5900 -52890.6608 310.8589 -88371.2508 -52698.7837 309.7509 -12318.5205 11.5145 455223.3817 -14.5632 -10.6079 SMD 3135700 -22.9228 -6.83468 -24.9718 0 0 -69.9804 PRESSURE: 3135700 -11627.7 -14.8333 346.655 -14.8333 -11804.2 -55.6039 338.323 -67.1773 -12676.8 GPRESSURE: 3135700 690.06 -108.862 152.587 -36.7435 456.631 -23.3295 254.777 34.2051 -635.799 PRESSAVG: 3135700 724.217 -24.9238 52.8022 -24.9238 445.558 8.5481 47.5087 -5.54517 -1163.21 GPRESSAVG: 3135700 727.499 -31.2117 62.0973 -26.1587 437.637 1.19768 41.0194 5.8039 -1164.32 ENERGY: 3135700 6399.0442 12299.7011 5028.4500 275.2696 -113506.8117 1324.4852 2.4269 0.0000 35316.1228 -52861.3118 309.4179 -88177.4346 -52676.4348 310.3754 -12036.2247 170.2972 454933.3209 2.1890 0.2719 SMD 3135800 -23.215 -6.57599 -25.2573 0 0 -50.2117 PRESSURE: 3135800 -11392.1 280.661 -139.758 280.661 -11570.5 -135.433 -148.029 -142.059 -12660 GPRESSURE: 3135800 823.642 233.145 40.8222 242.347 386.445 -87.0474 -181.317 67.23 -573.482 PRESSAVG: 3135800 650.318 -21.4519 160.441 -21.4519 480.465 112.661 156.393 105.831 -1116.53 GPRESSAVG: 3135800 659.219 -19.8048 163.927 -21.0916 475.994 123.446 152.092 89.5509 -1118.45 ENERGY: 3135800 6435.3530 12241.3234 5032.1004 240.7857 -113174.8892 1192.0952 2.5017 0.0000 35219.2330 -52811.4969 308.5690 -88030.7299 -52625.3660 310.2643 -11874.1729 212.2017 455401.3208 4.7512 5.5876 SMD 3135900 -23.223 -6.54662 -24.842 0 0 -79.1399 PRESSURE: 3135900 -11938.1 -38.4213 69.4399 -38.4213 -11707.9 70.5924 61.8955 51.7748 -12947.1 GPRESSURE: 3135900 378.213 79.1559 -96.3598 224.365 394.945 -52.1132 233.066 -8.08697 -906.497 PRESSAVG: 3135900 620.054 37.0699 15.292 37.0699 464.838 44.9653 3.8674 31.9205 -1085.04 GPRESSAVG: 3135900 617.599 34.0326 16.4734 48.5974 473.371 47.215 0.235815 29.6594 -1081.8 ENERGY: 3135900 6375.0918 12359.6915 5003.2213 260.6554 -113294.5342 1235.0762 3.4382 0.0000 35258.8212 -52798.5385 308.9159 -88057.3597 -52615.7292 309.7617 -12197.6972 -44.4463 455596.4389 -0.0508 3.0553 SMD 3136000 -23.3761 -6.24244 -24.5541 0 0 -99.2125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3136000 -12429.5 -124.14 221.454 -124.14 -11409 -22.9276 216.642 -31.956 -12672.4 GPRESSURE: 3136000 261.622 -115.256 -62.8597 -27.6856 557.839 -17.673 194.492 -84.9508 -753.443 PRESSAVG: 3136000 617.64 55.8041 41.8124 55.8041 494.994 86.5513 37.689 71.1823 -1099.2 GPRESSAVG: 3136000 614.819 64.5466 34.4564 48.3649 489.917 73.953 47.2377 85.7327 -1099.56 TIMING: 3136000 CPU: 72961.2, 0.0233117/step Wall: 72961.2, 0.0233117/step, 18.5457 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3136000 6354.0231 12289.7837 5059.0483 240.1462 -113529.7613 1284.1064 2.8630 0.0000 35447.9515 -52851.8392 310.5729 -88299.7906 -52671.5276 310.4510 -12170.3043 22.0060 455438.5739 4.4774 1.7245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3136000 WRITING COORDINATES TO DCD FILE AT STEP 3136000 WRITING COORDINATES TO RESTART FILE AT STEP 3136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3136000 FINISHED WRITING RESTART VELOCITIES SMD 3136100 -23.0115 -6.08284 -24.1651 0 0 -126.309 PRESSURE: 3136100 -11994.8 -108.966 144.822 -108.966 -11558.7 163.708 139.94 146.401 -12841.5 GPRESSURE: 3136100 444.945 -108.003 22.552 94.198 533.788 104.381 -82.8916 176.135 -1159.67 PRESSAVG: 3136100 671.533 108.585 14.3802 108.585 531.758 139.253 7.9371 129.366 -1199.38 GPRESSAVG: 3136100 667.775 109.107 9.5177 105.88 532.162 149.216 5.10909 117.483 -1199.86 ENERGY: 3136100 6247.7019 12353.5126 5012.7297 241.3132 -113132.6534 989.7001 3.0911 0.0000 35405.8518 -52878.7531 310.2041 -88284.6049 -52687.9206 309.9391 -12131.6737 -60.3124 456016.7082 1.3043 0.0244 SMD 3136200 -23.3904 -5.78151 -24.108 0 0 -130.341 PRESSURE: 3136200 -12200 3.15045 -324.779 3.15045 -11677.3 203.971 -330.19 199.648 -13712.9 GPRESSURE: 3136200 159.656 -1.69222 -240.305 2.11852 558.092 422.666 -287.051 341.247 -1538.42 PRESSAVG: 3136200 515.469 23.3865 16.4495 23.3865 540.925 141.032 12.0394 128.726 -1060.27 GPRESSAVG: 3136200 520.607 20.6934 23.3238 29.073 547.767 132.827 25.0866 143.227 -1060.17 ENERGY: 3136200 6368.7972 12343.1463 5056.8019 258.8801 -113379.4960 1126.8346 2.1022 0.0000 35356.4517 -52866.4820 309.7712 -88222.9336 -52683.6114 309.3896 -12530.0870 -273.5587 455124.8217 -1.2933 2.7361 LDB: ============= START OF LOAD BALANCING ============== 73010.3 LDB: ============== END OF LOAD BALANCING =============== 73010.3 SMD 3136300 -23.4171 -5.88187 -23.6836 0 0 -159.898 PRESSURE: 3136300 -11453.1 -218.735 156.169 -218.735 -11457.3 -81.8809 146.436 -93.0369 -13322.9 GPRESSURE: 3136300 992.007 -270.036 51.7748 -198.738 828.393 201.845 15.8002 127.391 -1094.54 PRESSAVG: 3136300 562.067 18.4087 27.1325 18.4087 642.169 87.9857 22.8052 80.7787 -1167.13 GPRESSAVG: 3136300 553.961 15.6774 34.3543 22.7071 637.414 99.705 18.5565 75.4711 -1163.94 ENERGY: 3136300 6441.9407 12247.0100 5021.4560 233.4759 -113583.9217 1466.0422 2.1373 0.0000 35219.1518 -52952.7079 308.5683 -88171.8597 -52774.1605 309.7529 -12077.7539 241.9551 455218.2060 12.3673 9.1459 LDB: ============= START OF LOAD BALANCING ============== 73012.7 LDB: TIME 73012.7 LOAD: AVG 1.54439 MAX 1.59161 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26168 LDB: TIME 73012.7 LOAD: AVG 1.54439 MAX 1.59161 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26168 LDB: ============== END OF LOAD BALANCING =============== 73012.7 SMD 3136400 -23.7023 -6.0238 -24.4636 0 0 -105.776 PRESSURE: 3136400 -11751.6 137.862 61.3429 137.862 -11641.8 79.4194 58.5242 67.5585 -13403 GPRESSURE: 3136400 546.542 79.213 157.708 22.4752 681.245 10.7836 192.44 174.754 -1222.69 PRESSAVG: 3136400 586.196 -78.3561 -7.51213 -78.3561 604.911 27.7234 -18.4699 16.3809 -1148.02 GPRESSAVG: 3136400 587.803 -73.0736 -14.7333 -82.9004 598.819 32.3151 -17.9166 10.4988 -1150.1 ENERGY: 3136400 6415.8474 12247.5385 5078.1250 246.2484 -113772.4235 1349.8255 2.2745 0.0000 35565.4601 -52867.1041 311.6024 -88432.5641 -52677.6934 309.8992 -12265.4582 1.7004 456671.1746 14.3637 12.1742 SMD 3136500 -23.6978 -6.07269 -24.6629 0 0 -91.9961 PRESSURE: 3136500 -11622.2 -78.8931 -191.464 -78.8931 -11726.3 123.54 -176.223 107.625 -13608.8 GPRESSURE: 3136500 520.872 -114.761 -153.985 -11.5095 462.991 141.086 -217.882 114.471 -1367.12 PRESSAVG: 3136500 603.928 -132.953 -97.8425 -132.953 576.533 111.367 -90.4041 98.1077 -1151.58 GPRESSAVG: 3136500 607.893 -137.716 -92.0253 -131.129 591.467 104.421 -101.263 101.493 -1156.89 ENERGY: 3136500 6353.3758 12374.3302 5019.7158 254.0324 -113586.1295 1337.7904 3.5723 0.0000 35374.4828 -52868.8297 309.9292 -88243.3125 -52674.3690 310.5442 -12319.0963 -127.7534 456818.6434 9.6255 14.1581 SMD 3136600 -23.425 -5.79106 -24.3282 0 0 -115.324 PRESSURE: 3136600 -11645.1 -262.157 -55.8344 -262.157 -11501.2 -179.745 -36.9144 -198.486 -13692.8 GPRESSURE: 3136600 525.823 -90.4682 -136.474 -153.715 523.653 -27.9226 162.923 -30.3328 -1553.53 PRESSAVG: 3136600 591.675 -159.294 -63.7372 -159.294 636.617 63.7736 -46.7879 47.1127 -1164.51 GPRESSAVG: 3136600 590.383 -156.202 -71.7183 -162.443 623.213 57.5586 -32.3893 50.9378 -1160.63 ENERGY: 3136600 6418.7640 12332.0543 5071.7449 268.0478 -113448.6391 1196.6517 4.2280 0.0000 35272.0033 -52885.1450 309.0314 -88157.1484 -52699.9175 309.7026 -12279.7179 -168.0195 456793.2714 21.2594 17.6545 SMD 3136700 -23.8566 -5.22647 -24.3965 0 0 -110.644 PRESSURE: 3136700 -10823.6 -255.831 136.76 -255.831 -11215.2 210.439 145.968 193 -12458.7 GPRESSURE: 3136700 1328.57 -409.149 -7.55787 -154.043 1093.34 342.455 214.833 318.654 -533.894 PRESSAVG: 3136700 599.022 -133.005 -89.4874 -133.005 563.645 109.671 -74.0412 90.6617 -1186.81 GPRESSAVG: 3136700 598.758 -133.512 -90.0667 -143.075 568.061 112.383 -84.7861 84.507 -1193.5 ENERGY: 3136700 6473.1257 12249.3030 5013.5898 251.0078 -113464.5562 1412.6122 3.6803 0.0000 35194.5283 -52866.7092 308.3526 -88061.2375 -52685.3614 310.1965 -11499.1720 629.3389 456514.0602 -8.0473 -8.8943 SMD 3136800 -23.4988 -5.11221 -23.8609 0 0 -147.926 PRESSURE: 3136800 -11517.2 -606.594 -271.01 -606.594 -11316.1 296.335 -263.683 278.335 -13462.2 GPRESSURE: 3136800 644.195 -486.992 7.12853 -414.229 827.793 121.847 -24.5615 305.326 -1405.63 PRESSAVG: 3136800 489.754 -3.25858 47.1814 -3.25858 683.8 38.1667 51.8344 18.0369 -1166.87 GPRESSAVG: 3136800 486.898 -3.09011 49.3654 5.24976 685.751 37.4354 56.6298 18.3759 -1163.63 ENERGY: 3136800 6547.3749 12227.7408 4990.5445 256.1644 -113676.0738 1480.6418 2.1038 0.0000 35309.2237 -52862.2798 309.3575 -88171.5035 -52677.8564 310.5909 -12098.4999 22.1186 456643.2087 2.2267 3.0076 SMD 3136900 -22.6971 -5.21837 -23.925 0 0 -143.547 PRESSURE: 3136900 -11374.7 165.026 144.315 165.026 -11320.8 -86.8794 157.787 -105.01 -13445.8 GPRESSURE: 3136900 842.228 179.568 212.892 5.55598 1031.45 -96.9938 64.6093 80.5007 -1413.78 PRESSAVG: 3136900 645.15 -53.9447 -18.9916 -53.9447 698.734 101.488 -7.57408 82.8037 -1371.95 GPRESSAVG: 3136900 638.486 -58.1301 -22.8343 -50.051 699.349 104.886 -6.65304 82.3826 -1367.35 ENERGY: 3136900 6448.8402 12325.8907 5031.0636 249.3169 -113613.6750 1341.1303 2.0573 0.0000 35263.7321 -52951.6440 308.9589 -88215.3761 -52766.1632 310.1851 -12047.1249 153.2991 457324.7257 -9.3549 -9.8382 SMD 3137000 -22.5791 -5.73268 -24.4162 0 0 -109.488 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3137000 -12330 -258.093 299.215 -258.093 -11851.3 -51.558 299.471 -69.958 -13384.1 GPRESSURE: 3137000 124.802 -310.155 188.415 -139.308 436.342 20.5648 52.1844 144.886 -1307.32 PRESSAVG: 3137000 611.804 -36.6002 124.805 -36.6002 719.312 -42.9068 130.187 -61.4157 -1215.21 GPRESSAVG: 3137000 623.726 -36.5737 117.703 -37.1733 713.51 -44.1404 123.987 -47.9764 -1214.06 TIMING: 3137000 CPU: 72984.5, 0.0233236/step Wall: 72984.5, 0.0233236/step, 18.5488 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3137000 6426.4179 12252.1879 5047.5182 270.7225 -113835.2388 1407.2380 2.2048 0.0000 35516.5890 -52912.3604 311.1743 -88428.9494 -52727.9457 310.5813 -12521.7881 -248.7246 456953.7958 38.6348 41.0593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3137000 WRITING COORDINATES TO DCD FILE AT STEP 3137000 WRITING COORDINATES TO RESTART FILE AT STEP 3137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3137000 FINISHED WRITING RESTART VELOCITIES SMD 3137100 -22.5038 -6.1742 -25.0361 0 0 -66.4821 PRESSURE: 3137100 -11769.7 -142.572 30.6279 -142.572 -11604.2 253.922 19.6414 230.773 -12996.8 GPRESSURE: 3137100 640.288 22.5577 57.1324 114.77 507.687 152.252 11.3674 176.586 -1033.65 PRESSAVG: 3137100 543.069 -90.1108 -52.2136 -90.1108 551.748 30.4292 -55.6448 5.63815 -1124.07 GPRESSAVG: 3137100 542.429 -90.8525 -39.5897 -88.3138 556.653 28.3174 -53.0214 -3.16309 -1123.75 ENERGY: 3137100 6445.6659 12418.8727 5052.9187 261.1091 -113447.8819 1220.6514 3.2588 0.0000 35078.6991 -52966.7062 307.3377 -88045.4054 -52786.4836 310.0781 -12123.5637 38.1094 456774.2702 -9.7514 -8.2226 SMD 3137200 -22.5999 -6.79647 -25.1454 0 0 -58.9568 PRESSURE: 3137200 -12228.3 -100.125 53.1608 -100.125 -11153.5 140.883 41.4536 123.027 -13376 GPRESSURE: 3137200 658.942 -150.478 -73.3198 106.281 832.614 188.351 -32.2027 39.6392 -1155.9 PRESSAVG: 3137200 547.134 -99.5823 85.0827 -99.5823 545.131 152.061 74.0903 131.705 -1101.23 GPRESSAVG: 3137200 545.987 -94.1953 88.5211 -114.633 544.436 150.919 73.201 128.037 -1097.06 ENERGY: 3137200 6460.7651 12258.2487 5014.2610 246.7939 -113439.6346 1308.6716 3.4527 0.0000 35144.0940 -53003.3476 307.9107 -88147.4416 -52820.9753 308.8017 -12252.5821 111.8862 456644.5396 -2.9880 -2.2114 SMD 3137300 -22.6847 -6.73629 -25.5168 0 0 -33.2229 PRESSURE: 3137300 -12354.4 -153.869 83.9209 -153.869 -11728.7 256.612 78.4793 230.817 -13737.5 GPRESSURE: 3137300 657.66 -268.279 2.81173 -134.505 719.931 289.68 -123.387 465.481 -1423.41 PRESSAVG: 3137300 500.453 -48.0193 111.609 -48.0193 614.769 20.7672 102.011 -3.67484 -1113.67 GPRESSAVG: 3137300 500.208 -51.5349 103.242 -36.2916 610.833 12.889 89.9012 -13.364 -1122.58 ENERGY: 3137300 6456.7324 12422.1695 5044.4702 270.3223 -113751.7718 1340.2345 4.8408 0.0000 35266.5784 -52946.4238 308.9838 -88213.0022 -52768.9558 309.8607 -12606.8461 -15.2740 455888.0893 0.5170 -3.8468 SMD 3137400 -22.6524 -6.78432 -25.5612 0 0 -30.2119 PRESSURE: 3137400 -11426 -76.7843 208.733 -76.7843 -11631.3 28.6383 205.669 -6.12085 -13435.7 GPRESSURE: 3137400 999.829 -249.233 285.283 -133.309 951.745 149.983 316.321 54.6914 -821.291 PRESSAVG: 3137400 628.023 -149.316 9.4585 -149.316 593.601 29.3448 5.3069 -2.05259 -1154.97 GPRESSAVG: 3137400 623.083 -151.729 16.0314 -159.629 597.004 36.751 18.1289 3.70384 -1154.41 ENERGY: 3137400 6516.6437 12370.1888 5076.0291 252.8756 -114002.1956 1576.4262 4.9047 0.0000 35267.1490 -52937.9785 308.9888 -88205.1274 -52759.9262 310.2203 -12164.3305 376.7609 455671.1723 22.2195 21.8939 SMD 3137500 -22.3559 -6.69945 -25.3264 0 0 -46.5893 PRESSURE: 3137500 -11404 44.7326 198.782 44.7326 -12267.6 305.37 197.288 293.265 -13833.7 GPRESSURE: 3137500 647.353 -10.1971 35.507 -5.25501 28.542 248.22 154.239 335.266 -1631.66 PRESSAVG: 3137500 650.801 -88.8603 36.9408 -88.8603 712.292 49.7408 38.7543 27.883 -1350.11 GPRESSAVG: 3137500 641.928 -80.064 29.9995 -79.5167 714.046 55.9677 30.8658 31.3728 -1351.16 ENERGY: 3137500 6448.9597 12392.1256 4997.9709 246.4494 -113371.9100 1091.6058 2.6003 0.0000 35252.7101 -52939.4881 308.8623 -88192.1982 -52753.4028 309.1322 -12501.7522 -318.5901 456596.2471 4.3283 1.6061 SMD 3137600 -22.3226 -6.30931 -25.1844 0 0 -56.5254 PRESSURE: 3137600 -11507.5 330.061 403.934 330.061 -10709.7 -96.0956 393.286 -109.419 -13126.4 GPRESSURE: 3137600 686.257 128.556 253.217 157.963 920.472 -104.583 333.914 -31.5472 -1006.52 PRESSAVG: 3137600 619.455 -39.0037 101.44 -39.0037 616.868 1.48759 94.9737 -13.3542 -1305.45 GPRESSAVG: 3137600 625.403 -45.1746 105.682 -43.7703 613.004 -8.4662 94.029 -11.5411 -1306.41 ENERGY: 3137600 6374.8403 12238.6943 5041.0068 248.8958 -113656.5024 1396.6081 2.3948 0.0000 35434.0880 -52919.9743 310.4514 -88354.0623 -52738.2971 310.5273 -11781.1948 200.0685 455705.7631 -23.0415 -22.6686 SMD 3137700 -22.5326 -6.16745 -24.7369 0 0 -87.6879 PRESSURE: 3137700 -11584.4 39.2214 400.242 39.2214 -11363.9 -246.087 396.616 -257.362 -13404.1 GPRESSURE: 3137700 581.287 -305.757 68.2946 -334.216 458.766 -0.446525 134.714 -128.499 -1338.45 PRESSAVG: 3137700 695.211 -89.1469 76.6199 -89.1469 728.85 -36.5314 66.6317 -49.8769 -1455.73 GPRESSAVG: 3137700 704.982 -74.8338 66.097 -94.715 731.333 -30.6284 77.8385 -52.3045 -1449.69 ENERGY: 3137700 6405.5807 12272.5776 5009.4623 249.9552 -113697.2299 1335.4132 2.5030 0.0000 35415.0476 -53006.6902 310.2846 -88421.7378 -52818.7797 309.7361 -12117.4717 -99.4674 455478.9408 -10.5544 -4.4585 SMD 3137800 -23.0522 -5.788 -24.1219 0 0 -130.49 PRESSURE: 3137800 -11248 171.586 444.377 171.586 -11544.1 -26.3585 441.011 -41.054 -13280.1 GPRESSURE: 3137800 706.642 -146.17 227.629 -306.126 646.977 85.1307 207.25 55.8004 -1109.19 PRESSAVG: 3137800 737.218 -65.7381 147.248 -65.7381 633.926 16.6802 142.086 1.89753 -1366.28 GPRESSAVG: 3137800 733.232 -82.3222 155.191 -50.8252 643.983 20.1068 142.317 1.85227 -1370.39 ENERGY: 3137800 6315.8685 12360.4807 5045.7340 238.2163 -113379.5577 1134.7384 4.2096 0.0000 35239.1595 -53041.1507 308.7436 -88280.3102 -52851.7004 309.4099 -12024.0508 81.4767 457190.1798 1.6225 2.2757 SMD 3137900 -23.1804 -5.4774 -23.8794 0 0 -147.408 PRESSURE: 3137900 -11846.4 82.8508 367.466 82.8508 -12230.7 191.567 359.365 168.48 -13162.2 GPRESSURE: 3137900 401.818 18.4916 140.925 78.5302 111.999 414.157 74.2142 255.183 -913.173 PRESSAVG: 3137900 689.494 44.4503 132.099 44.4503 495.594 89.1889 124.982 70.0824 -1121.81 GPRESSAVG: 3137900 690.836 54.3857 138.701 39.519 487.133 77.9709 115.745 73.4472 -1118.56 ENERGY: 3137900 6471.8703 12193.9057 5017.5166 246.5899 -113655.7498 1374.5166 5.2334 0.0000 35330.0447 -53016.0726 309.5399 -88346.1173 -52829.0641 309.9667 -12413.0978 -133.1184 457091.8337 21.0935 19.8040 SMD 3138000 -23.3481 -5.68107 -23.6861 0 0 -160.907 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3138000 -11632.6 -344.322 -24.7363 -344.322 -11777.9 -170.532 -30.6527 -192.9 -12954.1 GPRESSURE: 3138000 703.958 -110.626 -16.2722 -199.492 502.451 -72.4355 -87.3739 -24.5192 -914.206 PRESSAVG: 3138000 689.317 -34.0884 79.517 -34.0884 446.18 103.18 73.5077 82.085 -1151.07 GPRESSAVG: 3138000 690.65 -40.5 69.2292 -34.9103 442.499 108.263 84.2984 74.251 -1151.58 TIMING: 3138000 CPU: 73007.9, 0.0233179/step Wall: 73007.9, 0.0233179/step, 18.5377 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3138000 6512.9601 12244.0909 5025.1294 240.1156 -113468.9862 1207.3742 3.2049 0.0000 35163.0781 -53073.0331 308.0770 -88236.1112 -52884.2947 309.3654 -12121.5315 97.4008 457052.0200 -5.1900 -6.1444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3138000 WRITING COORDINATES TO DCD FILE AT STEP 3138000 WRITING COORDINATES TO RESTART FILE AT STEP 3138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3138000 FINISHED WRITING RESTART VELOCITIES SMD 3138100 -23.5892 -6.02042 -23.8899 0 0 -146.817 PRESSURE: 3138100 -11852.6 -363.14 168.883 -363.14 -11315.9 73.3788 176.411 49.0218 -13405.9 GPRESSURE: 3138100 477.165 -244.695 210.384 -255.189 951.671 -50.5601 162.627 -158.525 -1526.37 PRESSAVG: 3138100 658.895 -194.048 49.7828 -194.048 585.482 41.8107 50.1401 18.3294 -1274.06 GPRESSAVG: 3138100 655.785 -184.163 61.7187 -192.333 580.426 36.9798 44.4295 20.3259 -1276.11 ENERGY: 3138100 6498.0758 12262.6438 5045.2350 266.8208 -113456.6744 1252.5163 1.9095 0.0000 35004.4026 -53125.0706 306.6868 -88129.4732 -52941.5738 308.6111 -12191.4378 -32.5124 456903.6317 -9.8943 -13.3010 SMD 3138200 -23.6263 -5.10177 -24.0122 0 0 -138.391 PRESSURE: 3138200 -11511.6 -334.767 -293.374 -334.767 -11877.3 288.285 -270.425 260.443 -13324.3 GPRESSURE: 3138200 603.242 -109.782 -315.304 -328.704 544.56 156.402 -193.992 187.551 -1019.66 PRESSAVG: 3138200 629.35 -130.109 10.0771 -130.109 704.494 91.1705 23.1853 65.758 -1374.71 GPRESSAVG: 3138200 633.116 -132.855 5.59296 -127.447 706.091 89.8693 28.89 71.7473 -1373.06 ENERGY: 3138200 6391.2727 12196.6277 5045.4426 244.5760 -113519.1662 1393.7914 3.1739 0.0000 35172.3533 -53071.9285 308.1583 -88244.2819 -52879.7324 308.3975 -12237.7190 42.7153 456617.9387 -13.6236 -11.2835 SMD 3138300 -23.7481 -4.50791 -23.4228 0 0 -179.409 PRESSURE: 3138300 -11484.9 -293.44 -45.1783 -293.44 -11672.5 95.8538 -34.9825 59.7732 -13748.9 GPRESSURE: 3138300 524.732 -158.066 103.743 -31.8887 516.169 -34.1302 -129.155 51.2943 -1499.74 PRESSAVG: 3138300 676.867 -223.235 24.2672 -223.235 675.257 114.591 40.6924 82.7041 -1288.51 GPRESSAVG: 3138300 665.8 -213.741 13.8703 -220.412 676.009 119.99 35.5658 76.6733 -1286.39 ENERGY: 3138300 6412.2356 12200.7871 5026.9869 250.5905 -113674.0036 1366.5783 4.2384 0.0000 35325.2004 -53087.3863 309.4974 -88412.5867 -52905.7334 308.5056 -12302.1155 -152.9453 456455.8642 21.2058 18.4744 SMD 3138400 -23.5724 -3.97899 -23.7067 0 0 -159.756 PRESSURE: 3138400 -11233.5 -70.4063 173.482 -70.4063 -11349.9 79.67 170.844 46.2455 -13042.1 GPRESSURE: 3138400 849.777 -98.291 -47.3104 149.991 930.555 75.4169 121.435 -46.3762 -1131.01 PRESSAVG: 3138400 693.806 -102.544 84.2287 -102.544 728.061 52.6697 89.6841 19.0626 -1318.78 GPRESSAVG: 3138400 692.668 -105.172 86.9442 -107.409 729.206 56.5552 76.2978 25.4181 -1322.51 ENERGY: 3138400 6392.6758 12237.3531 5060.6243 254.3210 -113424.0999 1227.2528 4.4731 0.0000 35251.4704 -52995.9293 308.8515 -88247.3997 -52814.4877 309.6284 -11875.1583 216.4409 456266.9343 34.3618 33.1226 SMD 3138500 -23.5101 -4.44978 -23.7965 0 0 -153.581 PRESSURE: 3138500 -11651.4 -70.2948 465.001 -70.2948 -11376.4 -237.601 455.053 -266.159 -12910.3 GPRESSURE: 3138500 734.046 31.4581 311.361 -28.4015 663.465 -221.623 324.523 -177.954 -1107.15 PRESSAVG: 3138500 720.928 -64.1097 157.728 -64.1097 615.992 108.792 147.934 76.9716 -1249.38 GPRESSAVG: 3138500 739.762 -79.7783 158.207 -57.9479 613.698 112.47 158.247 76.7751 -1248.6 ENERGY: 3138500 6456.0716 12195.1027 5047.7012 262.0947 -113823.7315 1485.8220 3.4671 0.0000 35388.7135 -52984.7587 310.0539 -88373.4722 -52793.4632 309.4313 -11979.3586 96.7880 456669.4220 29.1788 34.9538 SMD 3138600 -23.7342 -5.14483 -23.1154 0 0 -200.977 PRESSURE: 3138600 -11578.8 -180.315 96.2027 -180.315 -11771.1 -17.3205 86.675 -31.8733 -13431.1 GPRESSURE: 3138600 564.744 -42.1195 -69.5707 9.4363 419.077 226.794 22.3612 86.7459 -1532.52 PRESSAVG: 3138600 618.709 -117.516 105.98 -117.516 566.049 32.1694 95.2601 12.1187 -1319.2 GPRESSAVG: 3138600 618.137 -119.012 107.725 -121.621 570.994 30.4748 86.7975 7.89521 -1315.89 ENERGY: 3138600 6411.1964 12227.6973 5048.9862 261.2069 -113430.9944 1191.7381 1.6239 0.0000 35248.0074 -53040.5382 308.8211 -88288.5456 -52858.1198 309.8443 -12260.3112 -182.9006 457814.4540 -44.8135 -42.2516 SMD 3138700 -23.6867 -5.68959 -23.3617 0 0 -183.933 PRESSURE: 3138700 -12017.6 -619.99 344.422 -619.99 -12515.5 -104.357 337.973 -111.55 -13264.4 GPRESSURE: 3138700 527.513 -319.587 35.5528 -255.925 108.297 42.1708 246.086 147.063 -1352.92 PRESSAVG: 3138700 617.303 -153.683 -10.0095 -153.683 600.859 9.13848 -21.1955 -1.04892 -1275.13 GPRESSAVG: 3138700 613.104 -152.004 -12.8344 -158.344 598.568 7.73942 -4.33089 3.98803 -1280.46 ENERGY: 3138700 6447.8795 12304.1615 4998.8959 241.4006 -113661.0304 1275.7460 1.7585 0.0000 35298.2623 -53092.9260 309.2614 -88391.1884 -52906.5296 309.3506 -12599.1373 -239.0363 457507.8435 -18.9908 -22.9285 SMD 3138800 -23.5017 -5.72911 -24.0974 0 0 -132.883 PRESSURE: 3138800 -11457.3 -337.943 313.96 -337.943 -11937.7 198.805 311.925 185.676 -13227.8 GPRESSURE: 3138800 825.289 -282.237 110.027 -70.1873 428.708 -40.5579 252.112 279.347 -1144.32 PRESSAVG: 3138800 673.103 -214.503 3.96549 -214.503 556.817 -41.6521 2.26832 -50.2877 -1229.6 GPRESSAVG: 3138800 664.061 -202.175 4.27466 -202.073 559.566 -49.6203 7.54603 -51.3423 -1226.6 ENERGY: 3138800 6461.3495 12174.9692 5050.2890 248.2191 -113511.1283 1237.5767 1.6582 0.0000 35123.6691 -53213.3975 307.7317 -88337.0667 -53032.4199 309.0289 -12207.5883 36.5602 457422.2971 0.1074 -0.9924 SMD 3138900 -23.2331 -6.13944 -24.6326 0 0 -95.7703 PRESSURE: 3138900 -11548.4 -442.278 258.164 -442.278 -11620.6 -234.561 245.411 -256.043 -13585.1 GPRESSURE: 3138900 707.521 -294.781 237.556 -458.533 662.316 -59.7708 223.321 -114.449 -1362.01 PRESSAVG: 3138900 672.246 -28.7589 9.91902 -28.7589 580.124 -41.5077 0.548562 -58.7169 -1247.84 GPRESSAVG: 3138900 677.889 -36.0003 21.3911 -47.7468 578.902 -41.2663 -4.76913 -47.8116 -1246.53 ENERGY: 3138900 6433.4147 12241.7745 5023.6395 241.4510 -113659.7076 1296.1830 2.4765 0.0000 35250.9258 -53169.8425 308.8467 -88420.7683 -52991.0805 309.2198 -12251.3756 2.6089 455612.8681 1.5087 3.4201 SMD 3139000 -22.8858 -6.25466 -24.6282 0 0 -96.1479 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3139000 -11854.1 145.874 260.216 145.874 -11696.7 11.67 262.817 -5.84117 -13673.1 GPRESSURE: 3139000 643.25 46.391 245.176 172.917 423.949 147.879 304.453 182.065 -1642 PRESSAVG: 3139000 762.218 -83.2746 55.4809 -83.2746 473.765 29.1807 47.8518 9.68872 -1284.53 GPRESSAVG: 3139000 767.406 -84.6702 57.5213 -68.7479 474.831 35.3651 44.2213 4.06605 -1283.56 TIMING: 3139000 CPU: 73031.2, 0.0233822/step Wall: 73031.2, 0.0233822/step, 18.5824 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3139000 6397.5501 12221.0355 5074.9576 253.0611 -113525.1268 1131.6256 2.5931 0.0000 35239.1420 -53205.1618 308.7434 -88444.3038 -53016.9289 309.7720 -12407.9770 -191.5996 455622.8578 -16.1833 -13.7760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3139000 WRITING COORDINATES TO DCD FILE AT STEP 3139000 WRITING COORDINATES TO RESTART FILE AT STEP 3139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3139000 FINISHED WRITING RESTART VELOCITIES SMD 3139100 -22.8512 -6.02942 -24.454 0 0 -108.315 PRESSURE: 3139100 -11966.5 0.315905 -24.1739 0.315905 -12072.9 2.30297 -27.1728 -20.7153 -13305.6 GPRESSURE: 3139100 328.88 -47.6901 4.46484 -51.7788 271.804 141.709 -53.7275 -75.4047 -1333.93 PRESSAVG: 3139100 756.02 -152.283 144.143 -152.283 553.155 83.9145 144.388 63.1252 -1213.35 GPRESSAVG: 3139100 762.435 -152.274 132.613 -153.379 547.048 76.9283 145.13 55.3477 -1222.5 ENERGY: 3139100 6379.5528 12151.0978 5079.1423 276.2320 -113351.4751 938.1378 2.9485 0.0000 35274.8080 -53249.5560 309.0559 -88524.3640 -53066.0738 309.1549 -12448.3221 -244.4159 455049.2157 31.9425 28.9955 SMD 3139200 -22.7834 -6.28598 -24.6445 0 0 -95.1522 PRESSURE: 3139200 -11648.7 -250.619 -78.5861 -250.619 -11533.1 27.6159 -73.0219 3.37548 -12758.1 GPRESSURE: 3139200 677.215 -135.81 93.2072 -304.838 608.916 -18.3129 94.551 4.10044 -739.979 PRESSAVG: 3139200 719.167 -231.409 197.524 -231.409 592.384 -30.3956 199.573 -54.9823 -1166.94 GPRESSAVG: 3139200 705.588 -221.493 196.554 -239.208 592.101 -18.128 192.58 -49.3356 -1164.42 ENERGY: 3139200 6424.9594 12322.4142 4963.4998 250.4185 -113419.9703 1111.8982 3.1232 0.0000 35125.1190 -53218.5378 307.7444 -88343.6568 -53039.3569 308.7145 -11979.9996 182.0504 456011.5590 48.2035 44.4220 SMD 3139300 -22.6249 -6.3792 -24.7798 0 0 -85.8233 PRESSURE: 3139300 -11620.4 -464.173 27.7026 -464.173 -12158.3 -9.16429 37.616 -32.9139 -13206.8 GPRESSURE: 3139300 789.345 -331.203 198.34 -333.5 197.122 66.1457 78.538 78.0069 -1290.25 PRESSAVG: 3139300 653.443 -186.193 145.05 -186.193 503.186 -2.92551 153.013 -25.5517 -1229.1 GPRESSAVG: 3139300 657.288 -176.289 152.624 -195.119 510.965 -8.81207 153.994 -25.6817 -1229.44 ENERGY: 3139300 6434.3295 12080.6907 4918.7743 277.3933 -113632.8953 1479.8846 4.3302 0.0000 35177.7812 -53259.7115 308.2058 -88437.4927 -53080.0292 308.7231 -12328.4772 -101.2621 455743.2453 -24.1568 -20.3962 SMD 3139400 -22.5609 -5.94643 -24.6897 0 0 -92.1509 PRESSURE: 3139400 -11507.5 -340.008 -72.4573 -340.008 -11572.1 -9.36705 -57.7693 -28.9967 -12667.9 GPRESSURE: 3139400 706.396 -85.4931 79.4482 -298.187 509.576 108.9 -18.3632 -130.032 -851.994 PRESSAVG: 3139400 646.123 -218.72 117.408 -218.72 430.017 14.162 131.462 -9.32454 -1055.46 GPRESSAVG: 3139400 640.85 -231.902 113.334 -207.147 430.163 16.0562 132.666 -7.93455 -1057.28 ENERGY: 3139400 6301.7304 12190.7893 5005.4272 269.6046 -113389.3953 1094.3374 2.1330 0.0000 35200.8214 -53324.5520 308.4077 -88525.3734 -53137.1605 307.9736 -11915.8341 121.3258 457250.8650 6.8923 4.5763 SMD 3139500 -22.6056 -5.90969 -24.3069 0 0 -118.814 PRESSURE: 3139500 -11658.6 -388.986 -147.453 -388.986 -11771.1 47.4416 -138.147 27.5944 -12942 GPRESSURE: 3139500 650.438 -282.444 -105.562 -251.997 563.881 95.2093 28.3842 95.6034 -901.704 PRESSAVG: 3139500 676.772 -45.9674 -20.6223 -45.9674 375.679 -17.7826 -9.02265 -36.4116 -1088.67 GPRESSAVG: 3139500 683.615 -44.7375 -28.6174 -47.7047 383.919 -24.4881 2.04561 -42.8086 -1095.26 ENERGY: 3139500 6322.8091 12230.7066 4930.7021 250.1420 -113628.8770 1409.0077 2.8733 0.0000 35160.4146 -53322.2216 308.0537 -88482.6363 -53128.4835 307.9426 -12123.9049 104.2046 456581.3477 -12.0736 -9.2419 SMD 3139600 -22.9495 -5.9919 -24.213 0 0 -125.407 PRESSURE: 3139600 -11366.2 -606.196 -149.508 -606.196 -11898.5 166.771 -148.518 145.261 -13269.6 GPRESSURE: 3139600 616.492 -427.46 -27.8926 -327.814 322.499 72.6491 -11.6214 67.774 -1442.77 PRESSAVG: 3139600 728.463 -234.699 92.2123 -234.699 451.246 86.4023 98.2294 62.5346 -1215.74 GPRESSAVG: 3139600 728.482 -235.566 93.2098 -232.615 443.374 91.2976 95.4689 62.4829 -1203.01 ENERGY: 3139600 6347.1970 12255.8525 4993.7772 253.0637 -113592.2042 1173.5325 3.0069 0.0000 35231.6192 -53334.1551 308.6775 -88565.7743 -53147.4376 307.8327 -12178.0807 -167.9279 457112.0281 -12.0102 -10.3838 SMD 3139700 -23.3508 -5.75872 -24.5167 0 0 -104.382 PRESSURE: 3139700 -11435 -174.624 -25.7373 -174.624 -11877.9 37.5013 -19.7448 25.6075 -13551.7 GPRESSURE: 3139700 562.57 114.475 -89.0547 -88.3748 204.79 -46.3573 66.6728 5.30662 -1516.32 PRESSAVG: 3139700 754.164 -239.485 38.2949 -239.485 530.646 189.752 41.7576 174.916 -1273.23 GPRESSAVG: 3139700 752.459 -237.946 43.6031 -252.189 523.156 192.357 37.9357 163.214 -1264.82 ENERGY: 3139700 6426.9603 12118.0929 4956.4471 233.6048 -113296.1153 1130.0644 3.1010 0.0000 35074.8519 -53352.9930 307.3040 -88427.8449 -53170.7442 308.8564 -12288.1974 -249.6548 457051.2008 3.8595 3.5984 SMD 3139800 -23.0053 -5.33829 -24.1429 0 0 -130.418 PRESSURE: 3139800 -11184.8 -478.067 146.659 -478.067 -11818.3 -16.1426 156.876 -18.4946 -13196.4 GPRESSURE: 3139800 807.72 -285.383 84.594 -315.834 552.261 -110.096 156.422 55.6994 -1142.35 PRESSAVG: 3139800 855.444 -158.51 -52.5283 -158.51 360.242 114.185 -46.8898 105.185 -1252.99 GPRESSAVG: 3139800 852.197 -159.115 -47.1909 -138.482 368.064 107.043 -49.3412 114.843 -1262.92 ENERGY: 3139800 6357.3245 12153.7338 4970.9557 255.3872 -113559.5569 1308.1162 1.2986 0.0000 35155.1976 -53357.5434 308.0080 -88512.7410 -53175.6004 307.2323 -12066.5310 72.5441 457687.4098 -12.4345 -14.2209 SMD 3139900 -23.27 -5.61472 -23.9118 0 0 -146.544 PRESSURE: 3139900 -11004.7 -365.124 26.0377 -365.124 -10922.7 260.487 26.1055 253.399 -13088.4 GPRESSURE: 3139900 1140.02 -288.04 18.4394 -171.794 1164.83 166.029 -0.389157 230.376 -925.903 PRESSAVG: 3139900 779.884 -57.8611 15.2524 -57.8611 495.936 114.286 20.7869 111.705 -1336.94 GPRESSAVG: 3139900 780.591 -61.4613 5.99245 -63.6022 491.175 113.935 24.7931 123.488 -1331.54 ENERGY: 3139900 6393.8457 12127.1629 4931.6289 253.9694 -113210.1816 1253.4759 1.1867 0.0000 34947.3560 -53301.5562 306.1870 -88248.9121 -53114.7127 306.9143 -11671.9404 459.6485 456830.3429 -20.3727 -19.9246 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3140000 -23.731 -5.61387 -23.9933 0 0 -140.954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3140000 -11572.3 -178.016 -171.068 -178.016 -11799.3 110.484 -172.065 99.5352 -14017 GPRESSURE: 3140000 652.82 -172.14 -12.422 -76.7454 282.194 198.838 157.972 55.4476 -1629.68 PRESSAVG: 3140000 820.19 -137.221 -61.5001 -137.221 484.389 20.4693 -62.1079 12.8753 -1270.44 GPRESSAVG: 3140000 811.852 -148.639 -62.8833 -144.941 488.66 42.1009 -61.4699 2.14348 -1266.18 TIMING: 3140000 CPU: 73054.6, 0.0233576/step Wall: 73054.6, 0.0233576/step, 18.5564 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140000 6445.8201 12303.6770 4958.6620 226.4252 -113293.9909 1136.0103 1.1214 0.0000 34921.1259 -53301.1489 305.9572 -88222.2748 -53113.7258 307.3492 -12462.8825 -231.5548 457293.9751 11.3794 11.4426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3140000 WRITING COORDINATES TO DCD FILE AT STEP 3140000 WRITING COORDINATES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART VELOCITIES SMD 3140100 -23.5101 -5.71725 -23.5095 0 0 -174.634 PRESSURE: 3140100 -11386.7 149.728 490.392 149.728 -11707.5 -57.8374 482.371 -70.4539 -13890.4 GPRESSURE: 3140100 690.745 218.384 428.041 219.113 553.933 26.8317 304.93 -20.0333 -1608.31 PRESSAVG: 3140100 662.53 -228.539 35.6773 -228.539 522.493 62.0312 31.923 51.1432 -1195.98 GPRESSAVG: 3140100 660.735 -211.397 35.2869 -232.82 525.953 56.4424 24.0749 49.7476 -1201.14 ENERGY: 3140100 6390.4444 12180.0377 4978.3845 244.8320 -113115.3088 1021.1202 0.8475 0.0000 34991.2588 -53308.3837 306.5716 -88299.6425 -53127.4446 307.7619 -12328.1981 -121.2106 457263.0216 -3.6517 -4.8159 SMD 3140200 -23.3342 -5.92231 -24.1119 0 0 -132.851 PRESSURE: 3140200 -11165.6 -16.9445 -0.849786 -16.9445 -11296.4 -2.43997 -6.29658 -26.6354 -13471.2 GPRESSURE: 3140200 846.249 -232.228 129.992 -234.456 1019.91 158.694 147.931 -30.6185 -1294.97 PRESSAVG: 3140200 709.519 -131.053 15.196 -131.053 549.095 -34.7875 5.49406 -54.5382 -1297.13 GPRESSAVG: 3140200 723.512 -124.503 24.7088 -141.331 545.224 -38.5425 13.0847 -51.7562 -1296.7 ENERGY: 3140200 6437.0370 12032.6325 4931.5949 251.5882 -113665.7604 1437.3244 1.7983 0.0000 35266.7951 -53306.9902 308.9857 -88573.7852 -53120.7919 307.9201 -11977.7062 190.3982 456000.1770 -12.8400 -9.3199 LDB: ============= START OF LOAD BALANCING ============== 73103.7 LDB: ============== END OF LOAD BALANCING =============== 73103.7 SMD 3140300 -22.5615 -5.85527 -24.2626 0 0 -122.45 PRESSURE: 3140300 -11558.8 61.2656 22.2213 61.2656 -12352.9 -162.371 23.8356 -189.589 -13778.4 GPRESSURE: 3140300 394.562 -231.823 67.4464 -168.163 -15.8555 -252.943 126.902 -54.7853 -1630.73 PRESSAVG: 3140300 804.133 -95.465 -62.6875 -95.465 541.663 58.6071 -60.9925 35.9296 -1231.22 GPRESSAVG: 3140300 801.78 -111.119 -64.4464 -69.0868 533.988 57.9634 -66.2139 30.6256 -1229.44 ENERGY: 3140300 6472.6498 12167.8690 4992.9234 237.3472 -113477.6935 1245.6247 2.7434 0.0000 35037.0453 -53321.4906 306.9728 -88358.5359 -53135.5018 308.2795 -12563.3494 -417.3413 456572.4790 38.1923 35.4438 LDB: ============= START OF LOAD BALANCING ============== 73106.1 LDB: TIME 73106.1 LOAD: AVG 1.54487 MAX 1.57129 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26315 LDB: TIME 73106.1 LOAD: AVG 1.54487 MAX 1.57129 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26315 LDB: ============== END OF LOAD BALANCING =============== 73106.1 SMD 3140400 -22.4824 -5.40912 -24.4049 0 0 -112.634 PRESSURE: 3140400 -11523.5 -132.194 -52.4929 -132.194 -11634.1 -169.36 -47.6063 -190.187 -13058.5 GPRESSURE: 3140400 633.283 -278.363 87.554 -232.212 623.819 -266.035 88.303 -43.0842 -1144.25 PRESSAVG: 3140400 773.258 -110.791 -5.9663 -110.791 504.272 81.4911 0.632759 56.5902 -1224.44 GPRESSAVG: 3140400 775.652 -110.651 -16.5995 -108.288 507.978 76.9082 5.26503 72.2999 -1233.86 ENERGY: 3140400 6458.9266 12246.5127 5007.0365 233.2573 -113251.1710 983.0968 2.4326 0.0000 35061.8023 -53258.1061 307.1897 -88319.9085 -53074.9786 307.4366 -12072.0297 37.6187 456747.6182 17.6970 16.5901 SMD 3140500 -22.7217 -5.40328 -23.6641 0 0 -164.17 PRESSURE: 3140500 -11255.2 -298.845 -73.9173 -298.845 -11420.9 605.434 -76.5491 599.17 -12801.7 GPRESSURE: 3140500 1046.29 -290.861 94.7987 -362.341 517.916 498.807 94.2089 128.551 -1005.32 PRESSAVG: 3140500 805.796 -141.696 23.658 -141.696 512.726 52.3991 19.9046 40.8848 -1226.49 GPRESSAVG: 3140500 804.76 -134.971 22.1863 -153.943 516.633 55.828 20.8423 35.1918 -1221.27 ENERGY: 3140500 6436.9362 12207.8082 5016.5322 264.2204 -113437.2608 1213.7200 2.2043 0.0000 34967.7433 -53328.0962 306.3656 -88295.8395 -53144.8440 307.7819 -11825.9266 186.2979 455186.9482 30.6778 33.3746 SMD 3140600 -22.8937 -5.43762 -23.8141 0 0 -153.818 PRESSURE: 3140600 -11347.4 -196.63 577.381 -196.63 -11419.4 337.66 573.378 317.767 -12769.8 GPRESSURE: 3140600 833.775 -282.252 187.156 -361.433 794.572 206.952 277.773 141.586 -985.308 PRESSAVG: 3140600 764.096 -212.618 -56.3646 -212.618 403.962 163.44 -54.8325 149.274 -1217.64 GPRESSAVG: 3140600 758.665 -209.933 -48.1569 -205.436 411.435 160.067 -65.7725 134.583 -1226.88 ENERGY: 3140600 6329.9320 12237.3005 4962.9933 254.6620 -113420.2445 1241.7499 2.6032 0.0000 35094.0145 -53296.9889 307.4719 -88391.0034 -53111.1168 307.2331 -11845.5193 214.3462 454975.4390 -16.5266 -18.9263 SMD 3140700 -23.5303 -5.84988 -24.1413 0 0 -131.152 PRESSURE: 3140700 -11441.4 5.98513 336.704 5.98513 -11764.4 72.5708 336.202 49.948 -13091.7 GPRESSURE: 3140700 766.295 -75.2392 -104.375 -115.548 549.782 131.192 119.529 -16.608 -1026.02 PRESSAVG: 3140700 750.666 -98.2618 -100.049 -98.2618 524.833 91.6581 -105.804 71.0367 -1263.14 GPRESSAVG: 3140700 760.844 -94.8606 -96.9524 -108.077 514.975 90.8802 -101.017 87.3724 -1253.74 ENERGY: 3140700 6291.4348 12146.2973 5043.4788 271.7675 -113178.9018 1013.6224 3.4736 0.0000 35141.4685 -53267.3589 307.8877 -88408.8274 -53081.0730 307.5453 -12099.1577 96.6847 455672.2725 4.1190 7.3588 SMD 3140800 -23.3151 -5.93059 -24.2952 0 0 -120.529 PRESSURE: 3140800 -11651 -282.164 105.222 -282.164 -11818.4 369.183 105.531 351.28 -14115.1 GPRESSURE: 3140800 646.158 -57.1478 9.68728 -122.415 708.58 272.312 -69.3596 -16.9398 -1847.11 PRESSAVG: 3140800 760.277 -115.496 -56.9534 -115.496 471.682 100.187 -59.8961 81.5335 -1308.01 GPRESSAVG: 3140800 756.55 -116.981 -60.863 -106.978 484 106.013 -58.9314 77.9689 -1312.97 ENERGY: 3140800 6487.4805 12188.3655 5029.2321 249.3921 -113680.5940 1337.0831 2.0915 0.0000 35101.3276 -53285.6215 307.5360 -88386.9491 -53101.3307 308.4928 -12528.1652 -164.1230 456005.1745 -25.3519 -24.1399 SMD 3140900 -23.2987 -5.49795 -24.0998 0 0 -134.175 PRESSURE: 3140900 -11736.5 -384.371 202.981 -384.371 -11559.6 394.362 216.989 374.696 -14185.5 GPRESSURE: 3140900 769.384 -259.744 359.268 -210.783 780.245 356.104 52.0172 277.774 -1707.49 PRESSAVG: 3140900 784.318 -131.003 0.163992 -131.003 583.17 74.8269 7.80041 55.4327 -1348.46 GPRESSAVG: 3140900 773.645 -131.675 3.37255 -134.224 571.825 72.867 4.69305 47.9842 -1345.29 ENERGY: 3140900 6370.6208 12231.9512 4961.5590 253.9288 -113194.7987 917.7684 2.6676 0.0000 35204.8480 -53251.4549 308.4430 -88456.3029 -53059.3290 309.1454 -12493.8679 -52.6217 456654.4093 6.3421 0.0600 SMD 3141000 -22.665 -5.54146 -23.8823 0 0 -149.362 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3141000 -11387.7 -349.882 -195.797 -349.882 -11051.5 105.888 -189.597 83.3732 -13780.4 GPRESSURE: 3141000 720.609 -95.0928 -23.4706 -157.444 929.463 193.363 -38.015 205.796 -1394.81 PRESSAVG: 3141000 820.2 -44.5511 -61.0945 -44.5511 632.78 103.024 -52.6163 80.8598 -1360.09 GPRESSAVG: 3141000 812.989 -50.6679 -59.2262 -48.8466 633.935 97.7895 -48.7231 90.8362 -1359.75 TIMING: 3141000 CPU: 73077.9, 0.0233376/step Wall: 73077.9, 0.0233376/step, 18.5339 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3141000 6359.9942 12324.1909 4989.3440 280.3753 -113240.1181 979.2376 2.1903 0.0000 35136.6265 -53168.1594 307.8453 -88304.7859 -52984.9846 308.8317 -12073.1648 85.0878 456391.1605 30.9634 29.0588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3141000 WRITING COORDINATES TO DCD FILE AT STEP 3141000 WRITING COORDINATES TO RESTART FILE AT STEP 3141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3141000 FINISHED WRITING RESTART VELOCITIES SMD 3141100 -22.7469 -5.58063 -23.6892 0 0 -162.844 PRESSURE: 3141100 -11758.5 -169.363 -61.9579 -169.363 -10906.8 305.737 -52.7891 289.636 -12835.3 GPRESSURE: 3141100 646.605 -144.563 -34.5397 -93.9593 918.938 239.447 3.05432 138.467 -1064.23 PRESSAVG: 3141100 625.604 -66.175 -54.9032 -66.175 569.393 41.825 -48.8791 21.7951 -1259.12 GPRESSAVG: 3141100 640.145 -72.3779 -69.4763 -54.6477 563.4 48.6936 -36.4251 11.812 -1264.49 ENERGY: 3141100 6420.5387 12163.7990 4969.2398 245.2492 -113629.1366 1453.0246 2.0516 0.0000 35190.3727 -53184.8610 308.3162 -88375.2338 -53004.7374 308.5568 -11833.5272 167.1044 455627.5855 -21.3728 -20.3140 SMD 3141200 -23.5013 -5.40073 -24.0736 0 0 -136.207 PRESSURE: 3141200 -11481.2 -414.244 -128.881 -414.244 -11084 167.551 -119.547 151.683 -12891.9 GPRESSURE: 3141200 596.194 -381.342 65.8444 -374.784 361.174 224.629 64.9801 55.2831 -1287.97 PRESSAVG: 3141200 609.386 -116.623 -88.3746 -116.623 560.556 36.3238 -76.7834 18.2933 -1190.12 GPRESSAVG: 3141200 603.459 -120.233 -73.2174 -119.707 558.221 36.5852 -85.3971 18.8367 -1194.98 ENERGY: 3141200 6453.7557 12138.1625 5014.3203 250.5525 -113187.3309 970.7546 3.1656 0.0000 35067.4563 -53289.1636 307.2392 -88356.6199 -53105.6728 308.7457 -11819.0174 -110.2019 457130.7503 -6.7253 -11.1009 SMD 3141300 -23.2783 -5.1258 -23.6474 0 0 -165.887 PRESSURE: 3141300 -11519.6 -298.859 -318.568 -298.859 -11520 62.1136 -307.454 52.01 -12836.1 GPRESSURE: 3141300 694.819 -118.095 4.73444 -253.116 576.087 -31.5778 -35.4795 33.0241 -966.806 PRESSAVG: 3141300 628.846 -113.201 -30.2107 -113.201 640.728 31.9923 -19.5538 21.0661 -1235.07 GPRESSAVG: 3141300 620.343 -112.21 -24.1633 -112.951 655.235 23.224 -15.5063 20.9223 -1218.21 ENERGY: 3141300 6355.0211 12097.1090 5100.8819 267.6280 -113562.3093 1222.6232 3.2801 0.0000 35187.3120 -53328.4541 308.2893 -88515.7661 -53145.9074 308.4884 -11958.5583 101.3666 455367.3654 11.5006 19.1209 SMD 3141400 -22.8556 -4.67407 -23.7192 0 0 -160.968 PRESSURE: 3141400 -11576.8 -114.537 22.7698 -114.537 -10872.9 -75.8905 27.9118 -95.965 -12766 GPRESSURE: 3141400 639.987 14.5032 93.0535 -235.092 946.324 -12.9387 33.8098 -308.818 -1054.85 PRESSAVG: 3141400 554.044 -145.716 58.6359 -145.716 688.689 64.3345 67.4376 49.0057 -1303.34 GPRESSAVG: 3141400 567.397 -147.005 42.381 -154.934 680.635 70.5694 56.7816 43.0862 -1308.71 ENERGY: 3141400 6320.8627 12008.6784 4979.0933 257.9171 -113674.2861 1370.8335 2.5770 0.0000 35348.4126 -53385.9115 309.7008 -88734.3241 -53190.5495 308.2527 -11738.5748 177.1554 455403.0881 -20.2013 -20.2262 SMD 3141500 -23.0409 -5.11834 -23.7343 0 0 -159.989 PRESSURE: 3141500 -11612.2 -54.643 -161.344 -54.643 -11705.5 77.7921 -159.559 54.461 -13317.3 GPRESSURE: 3141500 517.487 -24.597 60.3232 9.78406 584.083 119.434 -12.6039 -22.5176 -1055.92 PRESSAVG: 3141500 665.358 -70.2145 34.7038 -70.2145 642.642 -20.606 38.678 -44.5124 -1279.77 GPRESSAVG: 3141500 671.062 -64.0187 40.8253 -62.4322 654.348 -19.8253 43.7093 -32.8896 -1284.63 ENERGY: 3141500 6303.5856 12175.3465 5010.3759 248.1008 -113565.5967 1281.6691 2.5794 0.0000 35116.8343 -53427.1052 307.6719 -88543.9395 -53243.0211 308.1668 -12211.6533 15.2181 456185.6828 9.4100 13.5946 SMD 3141600 -23.308 -5.77976 -24.4953 0 0 -107.185 PRESSURE: 3141600 -11680.5 -259.57 -277.631 -259.57 -11808.8 -92.7556 -284.856 -112.324 -13506.5 GPRESSURE: 3141600 676.461 -271.426 -198.118 -194.412 447.43 92.8675 -132.439 -64.5314 -1369.99 PRESSAVG: 3141600 662.707 -114.836 57.4513 -114.836 631.658 -60.9955 50.1261 -81.4846 -1307.88 GPRESSAVG: 3141600 666.728 -117.258 56.1305 -122.092 621.113 -55.8912 48.6737 -80.1733 -1295.59 ENERGY: 3141600 6346.2237 12108.4132 5062.3807 271.1912 -113545.6283 1179.6296 2.7828 0.0000 35047.8711 -53527.1361 307.0676 -88575.0071 -53344.6348 308.3171 -12331.8938 -82.0319 456473.0582 -4.5056 -2.5831 SMD 3141700 -22.9799 -6.43555 -24.9246 0 0 -77.4266 PRESSURE: 3141700 -11928.4 -142.556 54.0448 -142.556 -11433.2 9.82183 47.5908 -10.3525 -13548.8 GPRESSURE: 3141700 307.913 -220.694 143.101 -185.694 739.494 49.2641 297.568 223.942 -1595.73 PRESSAVG: 3141700 799.766 17.5778 -0.281029 17.5778 572.786 17.0436 -6.24427 -2.66808 -1371.04 GPRESSAVG: 3141700 793.031 8.60465 9.52357 19.8726 577.863 13.5437 -4.52419 -20.4845 -1386.72 ENERGY: 3141700 6359.8678 12075.6797 5023.6364 253.7387 -113417.4426 1095.9804 4.4438 0.0000 35105.8427 -53498.2531 307.5756 -88604.0957 -53302.1129 307.6369 -12303.4778 -182.7744 456463.6796 0.5038 -5.2763 SMD 3141800 -23.044 -6.33588 -25.4171 0 0 -43.2772 PRESSURE: 3141800 -11495.6 24.3524 42.321 24.3524 -12246.8 -98.621 25.5021 -124.518 -13527.5 GPRESSURE: 3141800 681.751 69.0534 205.986 -39.3857 102.951 114.474 40.62 -79.4775 -1285.76 PRESSAVG: 3141800 708.124 -40.5929 112.959 -40.5929 597.475 -16.1238 99.9797 -39.4099 -1280.76 GPRESSAVG: 3141800 695.509 -32.1195 104.343 -41.6755 596.929 -21.1421 96.7391 -35.7938 -1269.01 ENERGY: 3141800 6352.7856 12187.8901 5016.3428 244.7771 -113525.9345 1220.4516 4.6051 0.0000 35022.1573 -53476.9249 306.8424 -88499.0822 -53289.2739 307.6197 -12423.3053 -167.0200 456363.6154 8.2812 7.8092 SMD 3141900 -22.6728 -6.69563 -25.4446 0 0 -41.4364 PRESSURE: 3141900 -11299.8 171.548 -540.253 171.548 -11718.7 -143.079 -566.216 -172.22 -13051.4 GPRESSURE: 3141900 1024.42 -57.7138 -387.095 21.1748 558.876 26.1645 -220.304 -53.0696 -978.763 PRESSAVG: 3141900 800.755 -4.43632 -20.5545 -4.43632 519.614 39.3399 -39.9983 14.1472 -1319.56 GPRESSAVG: 3141900 799.879 -8.53626 -17.5598 -2.90342 525.525 29.7677 -49.3935 13.2321 -1327.64 ENERGY: 3141900 6402.9711 12151.4474 5060.6400 252.4939 -113499.4996 1317.3862 5.3604 0.0000 34870.3999 -53438.8008 305.5128 -88309.2007 -53261.0892 307.2348 -12023.3052 201.5118 456121.7673 0.2684 -0.7434 SMD 3142000 -22.3093 -6.58707 -25.5142 0 0 -36.6717 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3142000 -11205.1 -42.1675 -600.115 -42.1675 -11219.9 -245.659 -617.979 -267.236 -12456.3 GPRESSURE: 3142000 1140.92 -126.813 -264.949 -134.702 915.431 -132.819 -297.072 -119.033 -447.074 PRESSAVG: 3142000 620.432 -97.7783 -43.2501 -97.7783 592.555 -74.5819 -66.7555 -100.695 -1253.49 GPRESSAVG: 3142000 628.398 -96.7554 -48.7019 -104.867 584.102 -62.1166 -55.5048 -95.1391 -1248.09 TIMING: 3142000 CPU: 73101.2, 0.0232562/step Wall: 73101.2, 0.0232562/step, 18.4628 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3142000 6329.3243 12165.7616 5006.4669 260.9375 -113641.5282 1523.0792 5.1487 0.0000 34966.1980 -53384.6122 306.3521 -88350.8102 -53202.7186 307.3441 -11627.1252 536.4251 456154.0500 -13.5003 -11.8642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3142000 WRITING COORDINATES TO DCD FILE AT STEP 3142000 WRITING COORDINATES TO RESTART FILE AT STEP 3142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3142000 FINISHED WRITING RESTART VELOCITIES SMD 3142100 -21.6913 -6.68302 -25.9413 0 0 -7.06815 PRESSURE: 3142100 -11353.7 283.155 -420.266 283.155 -11978.9 281.231 -435.014 267.588 -13181.1 GPRESSURE: 3142100 862.781 211.001 -80.5324 189.39 260.261 375.53 -187.891 421.354 -1173.08 PRESSAVG: 3142100 731.814 -82.5852 -55.3835 -82.5852 513.115 11.0426 -69.0332 -8.6791 -1240.21 GPRESSAVG: 3142100 732.967 -74.912 -54.498 -81.054 515.659 4.77626 -64.5381 -0.956958 -1242.57 ENERGY: 3142100 6243.6650 12036.3598 5079.8522 251.2179 -113424.4413 1287.7293 4.9530 0.0000 35191.8762 -53328.7879 308.3293 -88520.6641 -53141.1641 307.2504 -12171.2568 -16.6795 457417.1098 1.5730 2.0188 SMD 3142200 -21.6461 -6.74877 -25.9551 0 0 -6.17964 PRESSURE: 3142200 -11671.7 -185.183 -108.388 -185.183 -12167.6 34.8341 -133.344 21.9238 -13164.5 GPRESSURE: 3142200 454.959 -220.329 128.516 -169.279 169.54 316.687 -80.1638 43.2564 -1147.16 PRESSAVG: 3142200 677.939 2.23648 -15.5676 2.23649 455.289 19.3651 -36.177 6.60168 -1147.32 GPRESSAVG: 3142200 680.128 -4.65953 -9.03488 7.50522 454.92 25.4458 -49.6337 2.95697 -1143.77 ENERGY: 3142200 6266.3225 12172.6099 5014.7056 255.3293 -113371.0634 1103.3958 4.3130 0.0000 35140.1677 -53414.2194 307.8763 -88554.3871 -53223.7116 308.1329 -12334.5862 -174.2213 457731.2052 -4.6962 -2.9060 SMD 3142300 -22.2465 -6.74387 -25.812 0 0 -16.1912 PRESSURE: 3142300 -11807.7 -8.77389 86.0306 -8.77389 -11279.1 -220.743 74.815 -227.999 -13385.8 GPRESSURE: 3142300 371.616 5.64832 -47.0428 134.553 520.132 170.981 -76.9778 117.664 -1631.18 PRESSAVG: 3142300 650.561 -39.7372 51.4142 -39.7372 551.105 1.61874 29.2765 -9.60461 -1159.8 GPRESSAVG: 3142300 646.614 -34.3325 46.55 -37.4047 550.295 5.20434 31.2433 -8.78589 -1158.86 ENERGY: 3142300 6411.0127 12299.4729 4971.4357 263.0726 -113367.1698 1048.9767 3.3342 0.0000 35075.8913 -53293.9736 307.3131 -88369.8649 -53111.7076 307.9254 -12157.5141 -246.4789 457837.0513 13.9535 12.6835 SMD 3142400 -22.359 -6.7142 -25.7789 0 0 -18.5576 PRESSURE: 3142400 -11916.9 -365.004 159.081 -365.004 -11998.8 -255.862 142.768 -265.488 -13399.6 GPRESSURE: 3142400 485.312 -55.6148 224.543 -305.734 328.299 -244.407 29.4131 -33.2456 -1304.9 PRESSAVG: 3142400 643.358 -126.796 4.12623 -126.796 527.33 -55.8199 -7.89875 -61.9451 -1120.35 GPRESSAVG: 3142400 649.993 -133.744 5.6434 -123.33 531.096 -60.4189 -7.41309 -47.1094 -1124.24 ENERGY: 3142400 6461.8603 12117.2065 5042.2994 234.0186 -113239.5474 1056.8535 3.7590 0.0000 35057.7546 -53265.7954 307.1542 -88323.5501 -53079.3613 308.0854 -12438.4277 -163.7638 456968.0777 16.7806 18.9500 SMD 3142500 -22.75 -6.75046 -25.4562 0 0 -41.0489 PRESSURE: 3142500 -11951.8 -249.806 433.382 -249.806 -11611.7 -126.591 434.754 -147.007 -12937.2 GPRESSURE: 3142500 737.476 -260.375 220.052 -16.6036 867.504 -136.394 246.314 -141.479 -1065.5 PRESSAVG: 3142500 648.036 -94.4028 33.4219 -94.4028 462.168 2.19508 26.1239 -12.157 -1172.73 GPRESSAVG: 3142500 646.737 -82.3941 26.8239 -107.003 458.568 -6.06006 26.1592 -28.5876 -1169.91 ENERGY: 3142500 6396.5345 12161.2322 5004.1755 242.8184 -113492.1388 1244.6764 2.7964 0.0000 35162.6547 -53277.2508 308.0733 -88439.9055 -53093.1516 307.2881 -12166.9024 179.8265 456713.7013 -20.8413 -21.5363 SMD 3142600 -23.2476 -6.38023 -25.1357 0 0 -63.383 PRESSURE: 3142600 -11676.7 -427.515 80.1677 -427.515 -11849.3 -336.01 82.1429 -345.746 -13136.4 GPRESSURE: 3142600 847.178 -152.971 12.0486 -261.006 558.626 -308.35 73.6315 -333.272 -1277.68 PRESSAVG: 3142600 621.764 -73.7549 111.267 -73.7549 657.131 -19.0749 110.418 -34.1819 -1276.37 GPRESSAVG: 3142600 621.25 -82.8641 107.544 -70.3305 655.37 -7.95777 113.975 -27.7352 -1283.78 ENERGY: 3142600 6329.5539 12258.2416 5004.6648 253.9952 -113578.3487 1254.2715 2.0306 0.0000 35204.7350 -53270.8562 308.4420 -88475.5912 -53086.1820 308.2233 -12220.7942 42.7082 457053.6994 0.8400 -2.3878 SMD 3142700 -23.1533 -6.79481 -25.3782 0 0 -46.6094 PRESSURE: 3142700 -11726.8 -93.0709 78.389 -93.0709 -11218.3 -129.51 72.5049 -149.578 -13034.4 GPRESSURE: 3142700 599.993 38.5212 107.703 -80.3647 916.145 -13.0198 237.02 -80.4289 -931.194 PRESSAVG: 3142700 709.147 -113.885 89.1785 -113.885 557.38 -78.3623 90.6899 -94.8361 -1271.74 GPRESSAVG: 3142700 701.622 -110.629 97.9214 -119.961 553.513 -72.5733 99.573 -98.9014 -1263.32 ENERGY: 3142700 6334.4282 12159.4894 5041.9280 259.6807 -113508.8832 1335.4031 2.8746 0.0000 35098.6554 -53276.4239 307.5126 -88375.0792 -53087.4978 307.7748 -11993.1315 194.9812 457261.8727 -1.7368 -2.7288 SMD 3142800 -22.8625 -6.56034 -25.4788 0 0 -39.6839 PRESSURE: 3142800 -11560.8 -319.335 86.2321 -319.335 -11593.5 -312.717 82.1542 -337.581 -13085.7 GPRESSURE: 3142800 853.464 -67.7169 -31.7519 9.56057 612.163 -137.719 19.7888 -184.856 -1037.93 PRESSAVG: 3142800 591.204 -13.2221 42.5713 -13.2221 561.391 6.62339 34.5056 -14.8468 -1160.33 GPRESSAVG: 3142800 598.916 -19.728 50.0463 -7.28447 559.817 3.69958 25.0329 -14.5119 -1157.24 ENERGY: 3142800 6317.8887 12113.1033 4976.4887 248.3219 -113648.4383 1420.8942 3.0394 0.0000 35274.7653 -53293.9367 309.0556 -88568.7020 -53102.1633 308.5635 -12079.9906 142.5640 457143.7672 -2.5768 0.4979 SMD 3142900 -23.0392 -6.50118 -25.3453 0 0 -49.0322 PRESSURE: 3142900 -11669.2 -690.772 607.76 -690.772 -11126 -451.124 597.196 -479.449 -13188.9 GPRESSURE: 3142900 907.021 -365.366 166.919 -433.834 1094.33 -288.271 200.158 -305.453 -1031.53 PRESSAVG: 3142900 580.304 -200.636 14.6536 -200.636 623.381 -52.8061 6.80997 -80.3287 -1170.45 GPRESSAVG: 3142900 579.114 -196.389 -1.7665 -191.591 623.766 -58.7383 4.24976 -72.4713 -1180.94 ENERGY: 3142900 6339.9648 12136.7300 4997.7130 250.4276 -113795.7093 1518.5143 4.3287 0.0000 35324.8386 -53223.1923 309.4943 -88548.0309 -53037.2531 308.3524 -11994.6871 323.2742 456176.5787 11.0801 7.3146 SMD 3143000 -22.4653 -6.64668 -25.431 0 0 -43.1434 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3143000 -12069 -256.698 537.534 -256.698 -11885.4 -21.2798 514.788 -50.14 -13649.9 GPRESSURE: 3143000 126.238 -283.695 217.851 -90.4066 169.995 166.5 494.028 190.878 -1618.75 PRESSAVG: 3143000 688.991 -166.775 59.6226 -166.775 507.184 18.8225 43.4384 -10.3954 -1258.15 GPRESSAVG: 3143000 686.173 -158.369 61.4054 -180.555 513.426 14.2825 46.5698 -4.80691 -1250.65 TIMING: 3143000 CPU: 73124.5, 0.0232761/step Wall: 73124.5, 0.0232761/step, 18.4722 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3143000 6370.4428 12129.9503 5034.0070 243.5357 -113005.6660 926.7349 4.5962 0.0000 35097.6792 -53198.7199 307.5040 -88296.3991 -53007.9540 308.0533 -12534.7723 -440.8392 458091.6708 -20.6598 -17.0167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3143000 WRITING COORDINATES TO DCD FILE AT STEP 3143000 WRITING COORDINATES TO RESTART FILE AT STEP 3143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3143000 FINISHED WRITING RESTART VELOCITIES SMD 3143100 -22.3184 -6.64775 -25.4943 0 0 -38.8196 PRESSURE: 3143100 -11955.7 244.084 82.0888 244.084 -11919.3 -244.91 56.6516 -276.564 -13177.7 GPRESSURE: 3143100 295.985 -133.402 277.917 -11.4321 142.499 -43.2232 109.867 24.9693 -1354.3 PRESSAVG: 3143100 625.734 -113.061 3.80896 -113.061 510.445 39.8002 -24.7365 9.10157 -1166.87 GPRESSAVG: 3143100 623.634 -120.834 8.26329 -109.002 505.059 51.2929 -17.0953 -12.6555 -1168.02 ENERGY: 3143100 6390.1891 12099.9555 4967.6128 252.0528 -113243.1636 1061.6635 5.9332 0.0000 35314.1226 -53151.6340 309.4004 -88465.7566 -52969.4178 308.3943 -12350.9128 -305.2719 457466.2000 -10.2296 -13.1098 SMD 3143200 -22.0168 -6.20433 -25.1321 0 0 -64.0514 PRESSURE: 3143200 -12307.4 174.199 -66.9177 174.199 -12004.4 -56.5093 -89.3608 -77.6088 -13153.9 GPRESSURE: 3143200 12.4093 -10.3302 -23.344 239.407 94.0767 130.263 1.42143 166.854 -1284.38 PRESSAVG: 3143200 507.473 -101.319 -39.0802 -101.319 543.33 76.5172 -61.7513 49.8618 -1032.22 GPRESSAVG: 3143200 518.922 -110.552 -31.091 -94.0347 535.712 73.5665 -59.4072 59.3222 -1036.64 ENERGY: 3143200 6349.3900 12163.9228 5049.7027 256.7267 -113327.2754 1173.9379 5.4748 0.0000 35257.2347 -53070.8859 308.9020 -88328.1206 -52888.3352 308.9142 -12488.5737 -392.6312 457182.9868 6.1935 5.9981 SMD 3143300 -21.7186 -6.26102 -25.2404 0 0 -56.597 PRESSURE: 3143300 -11271.7 -76.6871 186.472 -76.6871 -11056.3 349.069 165.113 324.017 -12100.3 GPRESSURE: 3143300 1075.25 -157.17 123.843 45.1938 1110.18 191.439 73.1985 39.4969 -288.864 PRESSAVG: 3143300 644.732 -61.4039 -31.2174 -61.4039 470.015 49.1981 -52.6783 27.6662 -1205.39 GPRESSAVG: 3143300 632.612 -56.5006 -49.6203 -65.3597 479.873 45.8084 -55.0902 27.8679 -1197.41 ENERGY: 3143300 6420.9321 12194.0585 5001.5559 233.2084 -113499.1928 1332.2475 4.8169 0.0000 35286.4653 -53025.9082 309.1581 -88312.3735 -52845.9817 309.6590 -11476.0887 632.1876 456432.5972 -30.2154 -28.3079 SMD 3143400 -21.1565 -6.71271 -25.4855 0 0 -39.6368 PRESSURE: 3143400 -11850.8 -414.463 -170.833 -414.463 -12329.2 -246.773 -178.641 -274.691 -13872.7 GPRESSURE: 3143400 47.8567 -363.957 26.2255 -371.556 -139.904 -79.5611 134.776 -10.196 -2043.99 PRESSAVG: 3143400 703.978 28.4378 -103.194 28.4378 419.517 51.6083 -117.007 24.1039 -1083.27 GPRESSAVG: 3143400 710.519 34.7053 -94.8417 31.0861 418.813 48.0604 -123.037 25.1104 -1089.63 ENERGY: 3143400 6402.1302 12303.4455 4990.1132 255.0875 -113176.6218 975.9587 3.6441 0.0000 35191.3982 -53054.8445 308.3251 -88246.2427 -52866.2691 308.9825 -12684.2366 -712.0135 458049.3633 13.4084 13.2333 SMD 3143500 -21.261 -6.79806 -25.4063 0 0 -45.2085 PRESSURE: 3143500 -11371 -74.8037 100.885 -74.8037 -11892.5 60.795 91.0819 31.9643 -13732.6 GPRESSURE: 3143500 737.703 -52.6115 -0.655191 -126.866 291.652 166.175 128.148 27.2942 -1531.33 PRESSAVG: 3143500 660.379 -74.4258 -44.4995 -74.4258 370.412 -30.3764 -54.5924 -59.0189 -1108.37 GPRESSAVG: 3143500 659.052 -72.7533 -25.8498 -81.799 370.806 -25.9623 -51.3523 -62.4764 -1096.56 ENERGY: 3143500 6434.2096 12158.2189 4957.9855 244.7348 -113062.7201 985.6983 5.5626 0.0000 35274.0575 -53002.2530 309.0494 -88276.3105 -52810.5324 308.9463 -12331.9897 -167.3235 458220.6266 -25.8604 -22.2357 SMD 3143600 -21.4154 -6.47121 -25.2205 0 0 -58.1878 PRESSURE: 3143600 -11749.1 -94.1918 234.641 -94.1918 -11411.2 -212.094 222.722 -229.759 -13000.1 GPRESSURE: 3143600 974.377 215.854 231.257 -79.1684 808.707 -88.4783 270.077 87.125 -979.152 PRESSAVG: 3143600 637.461 -88.7925 -12.3414 -88.7925 512.932 -86.2049 -21.7013 -106.848 -1139.53 GPRESSAVG: 3143600 634.363 -94.2223 -27.6235 -82.3406 511.717 -81.6002 -27.9724 -114.35 -1142.71 ENERGY: 3143600 6405.4864 12344.0154 4927.4829 230.6623 -113703.0153 1478.7323 3.8855 0.0000 35364.7316 -52948.0191 309.8438 -88312.7507 -52764.1170 310.2711 -12053.4302 267.9772 456682.0496 3.6211 1.1245 SMD 3143700 -21.3204 -6.15944 -24.9025 0 0 -80.3509 PRESSURE: 3143700 -12772.6 7.38005 -195.896 7.38005 -12004.1 -184.207 -205.101 -195.804 -12686 GPRESSURE: 3143700 26.1738 210.055 -155.877 -32.8609 222.333 87.7249 -164.652 -25.1809 -905.063 PRESSAVG: 3143700 574.712 -12.383 57.1996 -12.383 537.623 3.5968 45.8616 -12.1739 -1115.62 GPRESSAVG: 3143700 577.299 -12.9886 63.1479 -12.5248 528.056 -1.95379 46.7557 -9.8013 -1121.97 ENERGY: 3143700 6402.9760 12180.4710 5011.8496 238.5330 -113178.4998 1089.5564 1.7869 0.0000 35236.1404 -53017.1865 308.7171 -88253.3269 -52827.8133 310.0353 -12487.5546 -218.8520 457358.9879 -1.0955 -5.5399 SMD 3143800 -20.863 -6.13823 -24.8683 0 0 -82.797 PRESSURE: 3143800 -10914.5 276.694 -111.911 276.694 -10812.9 73.4953 -107.163 64.2696 -13002.9 GPRESSURE: 3143800 1197.84 155.116 -34.1046 200.474 1170.4 237.334 -57.6054 81.2235 -921.834 PRESSAVG: 3143800 600.403 -24.9565 -39.6928 -24.9565 490.795 -57.3091 -40.4399 -67.5967 -1100.03 GPRESSAVG: 3143800 602.669 -14.8189 -50.6882 -25.2582 495.949 -54.6191 -35.0994 -65.7409 -1101.73 ENERGY: 3143800 6418.6954 12254.7534 4969.1061 243.3987 -113501.7529 1446.2648 1.6840 0.0000 35048.0719 -53119.7786 307.0694 -88167.8504 -52931.6960 308.5331 -11576.7943 482.1377 455945.7702 -2.9425 -1.0378 SMD 3143900 -20.9689 -6.19479 -24.7439 0 0 -91.5119 PRESSURE: 3143900 -11898.9 -99.6995 29.197 -99.6995 -11483.2 -180.009 26.258 -192.829 -13541 GPRESSURE: 3143900 250.005 -114.211 29.8908 -200.172 331.965 -163.984 179.064 -249.676 -1761.3 PRESSAVG: 3143900 707.028 -29.1664 -55.4626 -29.1664 564.741 -28.8913 -51.5624 -40.1324 -1210.41 GPRESSAVG: 3143900 704.529 -40.3856 -49.1726 -41.1693 558.37 -24.7152 -47.8006 -36.9323 -1208.46 ENERGY: 3143900 6452.1578 12321.3538 4991.4222 242.6501 -113292.6483 1138.1039 2.3659 0.0000 35146.1349 -52998.4597 307.9286 -88144.5947 -52811.7798 309.6311 -12307.7233 -393.1115 457486.1470 20.4519 18.1472 SMD 3144000 -21.1549 -6.57636 -24.9349 0 0 -78.312 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3144000 -11208.4 -280.248 -10.1327 -280.248 -10462 14.3421 -15.5533 -2.10751 -12438.5 GPRESSURE: 3144000 1025.8 -269.11 119.169 -222.477 1474.89 152.928 -7.37823 -150.892 -351.775 PRESSAVG: 3144000 681.766 10.1797 36.6865 10.1797 459.903 4.2619 34.795 -9.28042 -1209.69 GPRESSAVG: 3144000 688.351 23.8733 34.0148 8.4199 470.325 2.36153 27.8501 -22.238 -1205.66 TIMING: 3144000 CPU: 73147.7, 0.0232747/step Wall: 73147.7, 0.0232747/step, 18.4646 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3144000 6353.7101 12271.3759 5005.5161 238.3727 -113644.9629 1440.7611 2.0766 0.0000 35344.0076 -52989.1428 309.6622 -88333.1504 -52800.1065 308.9956 -11369.6254 716.3048 455911.8965 -22.6736 -15.6603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3144000 WRITING COORDINATES TO DCD FILE AT STEP 3144000 WRITING COORDINATES TO RESTART FILE AT STEP 3144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3144000 FINISHED WRITING RESTART VELOCITIES SMD 3144100 -20.7336 -6.82889 -25.3084 0 0 -52.427 PRESSURE: 3144100 -12300.6 -101.57 101.785 -101.57 -12218.7 -45.4586 113.953 -69.8219 -13399.6 GPRESSURE: 3144100 -18.6402 -118.255 4.91837 -85.8632 98.6253 14.4744 53.4685 103.001 -1359.03 PRESSAVG: 3144100 712.872 -47.5335 64.0646 -47.5335 519.013 69.303 65.7705 49.1558 -1183.46 GPRESSAVG: 3144100 705.937 -60.2592 65.701 -28.4543 526.875 66.6954 65.1607 63.1417 -1179.25 ENERGY: 3144100 6481.1636 12145.6532 4969.8010 247.2908 -113068.7848 968.4879 2.3597 0.0000 35277.3878 -52976.6409 309.0785 -88254.0288 -52787.3575 309.1610 -12639.6071 -426.3482 457490.5060 16.1425 17.8526 SMD 3144200 -20.209 -6.71535 -25.3867 0 0 -47.0584 PRESSURE: 3144200 -12119.2 113.793 -153.892 113.793 -12271.4 278.556 -132.901 260.213 -13298.2 GPRESSURE: 3144200 445.893 115.522 67.3502 96.7458 340.951 143.928 155.863 242.014 -1494.45 PRESSAVG: 3144200 691.265 102.08 -97.9548 102.08 499.369 39.867 -79.5951 18.8885 -1246.77 GPRESSAVG: 3144200 695.711 98.6366 -85.0413 97.9724 491.815 34.3212 -77.0176 18.3295 -1247.02 ENERGY: 3144200 6463.6082 12357.1168 4977.1193 253.3371 -113168.9790 1116.6907 1.9618 0.0000 35009.0230 -52990.1222 306.7273 -87999.1452 -52805.7589 309.5121 -12562.9508 -235.8692 456930.5349 -18.7136 -19.8317 LDB: ============= START OF LOAD BALANCING ============== 73196.9 LDB: ============== END OF LOAD BALANCING =============== 73196.9 SMD 3144300 -20.3457 -6.63539 -24.8971 0 0 -81.1463 PRESSURE: 3144300 -11086.3 306.243 -111.313 306.243 -11426.4 -180.553 -99.6496 -203.897 -13233.9 GPRESSURE: 3144300 1129.47 169.644 -12.2908 144.505 983.626 -112.972 54.605 -254.327 -1016.01 PRESSAVG: 3144300 683.716 33.2112 -119.941 33.2112 500.434 68.8279 -101.461 47.3642 -1191.9 GPRESSAVG: 3144300 681.802 46.2312 -134.329 28.3187 498.799 70.1757 -103.521 41.0301 -1190.3 ENERGY: 3144300 6412.8562 12186.4483 4991.3689 245.3197 -113412.7382 1350.4583 1.9778 0.0000 35346.8629 -52877.4461 309.6872 -88224.3090 -52691.3843 308.8146 -11915.5152 365.6939 456057.4014 -2.5817 -3.2327 LDB: ============= START OF LOAD BALANCING ============== 73199.2 LDB: TIME 73199.2 LOAD: AVG 1.54189 MAX 1.58127 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25943 LDB: TIME 73199.2 LOAD: AVG 1.54189 MAX 1.58127 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25943 LDB: ============== END OF LOAD BALANCING =============== 73199.2 SMD 3144400 -20.5498 -6.68251 -24.885 0 0 -82.055 PRESSURE: 3144400 -10998.6 42.1904 109.709 42.1904 -11743.4 -7.31388 126.625 -36.7581 -13778.8 GPRESSURE: 3144400 784.037 -86.6015 -14.3206 -184.766 458.559 -121.863 56.6152 -80.9597 -1424.76 PRESSAVG: 3144400 729.829 36.743 -68.6878 36.743 553.303 18.0703 -51.7631 -10.4771 -1302.88 GPRESSAVG: 3144400 723.282 29.8037 -73.2435 38.3114 553.733 15.7609 -47.8797 0.853647 -1308.3 ENERGY: 3144400 6340.1450 12156.9081 4925.6325 229.6423 -112887.7474 938.2495 3.2404 0.0000 35372.1799 -52921.7497 309.9090 -88293.9296 -52734.9058 309.8654 -12173.6002 -60.7223 456655.9100 -6.5814 -10.4285 SMD 3144500 -20.3344 -6.93392 -25.2293 0 0 -58.206 PRESSURE: 3144500 -11323.9 73.5975 414.225 73.5975 -11251.3 -162.853 416.628 -194.425 -13447.4 GPRESSURE: 3144500 773.982 -133.835 194.346 155.995 799.118 -17.2148 271.6 -241.117 -1086.62 PRESSAVG: 3144500 787.465 2.71399 22.0381 2.71399 447.004 166.113 33.4231 135.593 -1154.39 GPRESSAVG: 3144500 786.619 -1.00741 25.0448 1.81755 446.661 169.527 33.2942 138.13 -1150.31 ENERGY: 3144500 6400.2386 12258.0872 4992.3102 248.2778 -113082.8436 1060.0983 4.4550 0.0000 35258.4449 -52860.9317 308.9126 -88119.3766 -52676.2324 309.6742 -12007.5273 162.1606 457312.1089 26.6931 27.6559 SMD 3144600 -20.7265 -6.31468 -24.8633 0 0 -83.7035 PRESSURE: 3144600 -11204.5 470.739 -40.5406 470.739 -11212.6 -45.1506 -46.5347 -75.1478 -13759.5 GPRESSURE: 3144600 858.667 154.072 -339.906 126.779 643.787 -55.0839 -78.0785 229.51 -1535.07 PRESSAVG: 3144600 776.534 76.7291 0.223856 76.7291 485.131 71.1103 2.67777 43.4868 -1318.38 GPRESSAVG: 3144600 783.482 83.7595 8.08835 69.7562 483.003 73.3664 0.364805 27.1983 -1320.78 ENERGY: 3144600 6397.6406 12267.4098 4942.2871 233.3115 -113091.2786 1104.6241 2.8814 0.0000 35333.7480 -52809.3762 309.5723 -88143.1242 -52624.7670 309.8165 -12058.8761 -10.8705 455985.4521 -18.9055 -18.0995 SMD 3144700 -21.1153 -6.24686 -24.6989 0 0 -95.1925 PRESSURE: 3144700 -11312.5 129.981 -188.641 129.981 -11233.5 74.1825 -194.903 56.2253 -13345.6 GPRESSURE: 3144700 976.866 -60.2214 -165.822 66.5534 693.073 322.62 -48.6868 114.54 -1366.73 PRESSAVG: 3144700 694.277 68.828 -8.07465 68.828 499.669 137.984 -12.4752 114.709 -1149.78 GPRESSAVG: 3144700 696.977 59.2159 -9.38162 75.7029 508.605 145.974 -5.8098 125.022 -1152.06 ENERGY: 3144700 6355.3765 12448.0775 5025.9410 231.7765 -113245.3893 1300.9668 1.4987 0.0000 35048.1978 -52833.5545 307.0705 -87881.7523 -52650.6868 310.0781 -11963.9014 101.0697 456263.9881 14.7214 17.8423 SMD 3144800 -20.748 -6.05765 -24.283 0 0 -124.159 PRESSURE: 3144800 -11209.4 74.9706 -103.779 74.9706 -11249.1 82.4285 -119.931 66.8089 -13265.9 GPRESSURE: 3144800 1134.67 91.8374 48.433 22.3979 774.958 109.656 3.93729 58.7925 -1117.82 PRESSAVG: 3144800 783.175 61.7876 1.31618 61.7876 485.183 190.252 -6.33465 171.709 -1341.03 GPRESSAVG: 3144800 781.041 72.8338 -5.02037 69.6666 486.373 175.177 -9.38223 169.419 -1334.51 ENERGY: 3144800 6302.1216 12355.6415 4999.2369 260.8118 -113465.7197 1407.3342 2.1670 0.0000 35314.1631 -52824.2436 309.4007 -88138.4067 -52633.3623 309.0207 -11908.1367 263.9378 455963.1382 -24.2255 -22.3664 SMD 3144900 -21.1596 -6.12027 -24.5866 0 0 -103.131 PRESSURE: 3144900 -12186.4 -92.2983 -182.657 -92.2983 -11989.2 526.235 -189.168 500.558 -13994.9 GPRESSURE: 3144900 320.817 -83.8787 -15.3614 -182.4 117.408 247.883 145.253 380.653 -1786.21 PRESSAVG: 3144900 800.758 53.8279 36.0208 53.8279 480.21 112.928 22.1686 95.1307 -1242.12 GPRESSAVG: 3144900 797.891 43.2532 41.0245 59.4342 474.533 114.933 13.9375 95.653 -1236.22 ENERGY: 3144900 6530.1000 12286.6760 5019.9597 241.0770 -113164.9422 1125.7935 2.7108 0.0000 35138.5807 -52820.0445 307.8624 -87958.6252 -52635.0697 308.9940 -12723.5144 -449.3267 457259.3398 12.9489 12.0669 SMD 3145000 -21.1462 -6.52353 -25.1625 0 0 -63.1916 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3145000 -11097.1 -382.543 118.634 -382.543 -11122.3 74.4436 114.276 54.2347 -13027.9 GPRESSURE: 3145000 1209.73 -48.2071 39.1162 -83.3563 1055.26 -49.8033 90.0532 -78.2618 -818.667 PRESSAVG: 3145000 610.784 -8.25589 99.7198 -8.25589 488.243 194.933 96.5135 170.79 -1062.7 GPRESSAVG: 3145000 609.759 -11.0308 100.923 -11.6549 480.398 197.533 99.7194 171.552 -1076.48 TIMING: 3145000 CPU: 73171, 0.0232956/step Wall: 73171, 0.0232956/step, 18.4747 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3145000 6388.5378 12314.0405 5009.2157 230.8387 -113102.8535 1217.0800 3.2929 0.0000 35117.6150 -52822.2330 307.6787 -87939.8480 -52637.8106 308.8493 -11749.1091 482.1087 457864.3028 12.1078 4.5601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3145000 WRITING COORDINATES TO DCD FILE AT STEP 3145000 WRITING COORDINATES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART VELOCITIES SMD 3145100 -21.0421 -6.75989 -25.3387 0 0 -51.0195 PRESSURE: 3145100 -10773.5 -479.983 47.7807 -479.983 -11801.7 69.4072 38.4552 55.2611 -13133.9 GPRESSURE: 3145100 1402.81 -67.2245 -47.8043 -105.282 769.489 11.4692 -115.985 137.002 -843.796 PRESSAVG: 3145100 725.689 -14.9403 68.1208 -14.9403 496.305 33.5057 63.8519 17.5876 -1253.58 GPRESSAVG: 3145100 716.469 -15.4364 59.9299 -19.9938 509.56 30.5952 65.281 17.7511 -1244.13 ENERGY: 3145100 6451.9450 12217.6631 4965.7270 264.8809 -113669.6896 1520.5657 3.5452 0.0000 35373.3357 -52872.0270 309.9192 -88245.3627 -52682.8667 308.9781 -11903.0146 442.8356 456423.7752 -10.5288 -6.0344 SMD 3145200 -21.0679 -7.14242 -25.4256 0 0 -45.0537 PRESSURE: 3145200 -11502.9 -433.724 64.7793 -433.724 -12111.4 180.68 68.0159 162.527 -12811.9 GPRESSURE: 3145200 715.582 -153.56 221.931 -119.039 65.3528 115.572 47.2992 21.7797 -1065.59 PRESSAVG: 3145200 674.749 -71.0026 67.9824 -71.0026 470.196 107.913 65.0225 92.7922 -1129.48 GPRESSAVG: 3145200 681.845 -60.4135 76.5612 -66.6339 474.467 119.612 62.6045 78.8561 -1141.25 ENERGY: 3145200 6436.6642 12235.0841 5030.4370 234.2278 -113140.9126 1147.4822 4.5660 0.0000 35249.0786 -52803.3727 308.8305 -88052.4512 -52618.9209 309.6265 -12142.0779 -94.8855 457057.3418 5.1542 5.0191 SMD 3145300 -21.2178 -7.39755 -25.8404 0 0 -16.3027 PRESSURE: 3145300 -11322.8 -345.78 -57.337 -345.78 -12327.5 317.344 -54.8466 307.937 -12969.2 GPRESSURE: 3145300 856.52 -86.4361 66.8773 -108.846 280.452 313.736 -233.669 259.215 -917.428 PRESSAVG: 3145300 615.961 -7.07457 5.607 -7.07457 485.931 141.078 6.05251 124.28 -1101.11 GPRESSAVG: 3145300 613.597 -8.36097 2.71932 -12.0396 474.604 128.649 10.9857 146.291 -1091.93 ENERGY: 3145300 6372.1362 12276.0207 5000.4133 237.2109 -113210.8828 1200.1294 2.5557 0.0000 35248.6908 -52873.7259 308.8271 -88122.4167 -52692.3302 309.5217 -12206.4998 73.1816 456728.9877 0.2619 -1.2442 SMD 3145400 -21.2472 -7.29529 -25.7337 0 0 -23.7829 PRESSURE: 3145400 -11317.9 -347.245 -188.529 -347.245 -11679.3 -151.815 -208.132 -162.258 -12576.5 GPRESSURE: 3145400 1011.09 -313.108 -265.267 -263.347 843.888 -131.496 -184.683 -152.183 -503.311 PRESSAVG: 3145400 692.223 6.77302 -11.5698 6.77302 472.79 77.3771 -21.9558 70.3305 -1146.6 GPRESSAVG: 3145400 696.976 -5.6876 -14.4364 7.85614 471.239 87.1972 -21.5412 54.986 -1143.77 ENERGY: 3145400 6382.7262 12271.4677 5030.3248 246.8402 -113569.4714 1406.6037 2.8900 0.0000 35247.0822 -52981.5365 308.8130 -88228.6187 -52799.9973 309.3171 -11857.9000 450.5551 455110.1272 6.1379 8.1485 SMD 3145500 -21.5132 -6.93425 -25.5283 0 0 -38.1225 PRESSURE: 3145500 -11607.8 156.94 -270.961 156.94 -11422 5.99198 -284.746 -10.09 -13174.1 GPRESSURE: 3145500 742.663 -3.01794 -210.303 103.55 595.802 38.3629 -261.779 18.47 -1334.05 PRESSAVG: 3145500 674.395 29.8332 50.4243 29.8332 470.24 30.4615 29.2362 17.8845 -1167.68 GPRESSAVG: 3145500 669.974 41.0092 51.7673 23.7581 465.066 24.4667 28.3276 19.335 -1175.53 ENERGY: 3145500 6384.8203 12258.8603 5017.0279 250.7320 -113193.5469 1099.2743 2.2691 0.0000 35214.0973 -52966.4658 308.5240 -88180.5631 -52775.0071 309.1681 -12067.9643 1.4731 456929.5095 -7.6805 -13.4973 SMD 3145600 -21.6025 -6.78511 -25.2412 0 0 -58.1392 PRESSURE: 3145600 -11567.8 115.918 15.6651 115.918 -11881.1 39.6993 11.4712 27.0329 -13191 GPRESSURE: 3145600 452.388 -134.1 -67.0312 -72.6394 400.161 -60.8529 30.2593 42.1993 -1345.92 PRESSAVG: 3145600 777.424 54.6694 50.5023 54.6694 365.371 82.1494 44.2295 67.7906 -1123.67 GPRESSAVG: 3145600 779.155 58.5168 50.0909 67.0551 365.629 87.161 48.8661 64.5437 -1121.38 ENERGY: 3145600 6414.7062 12343.8660 5003.3118 239.8634 -113167.2629 971.1954 1.9802 0.0000 35207.0382 -52985.3017 308.4622 -88192.3399 -52796.5392 308.3329 -12213.3133 -164.4576 457417.8392 6.3763 7.8003 SMD 3145700 -21.5184 -7.04839 -25.4546 0 0 -43.3837 PRESSURE: 3145700 -10553 312.301 215.165 312.301 -11364.4 503.568 225.643 482.731 -12602.3 GPRESSURE: 3145700 1365.92 10.59 168.35 29.4492 978.863 387.173 -23.8842 230.558 -530.611 PRESSAVG: 3145700 783.021 -22.1741 89.1959 -22.1741 362.088 109.912 93.8567 94.4766 -1196.21 GPRESSAVG: 3145700 791.123 -23.5646 86.0737 -32.2969 372.012 100.088 74.4581 99.4694 -1191.63 ENERGY: 3145700 6300.0092 12300.8008 5020.3710 242.5593 -113790.3636 1633.9299 2.3787 0.0000 35269.6091 -53020.7055 309.0104 -88290.3147 -52827.2453 308.2602 -11506.5608 604.7250 455660.5229 -17.0342 -9.4991 SMD 3145800 -21.5018 -7.07658 -25.4044 0 0 -46.9405 PRESSURE: 3145800 -11442.7 266.095 384.038 266.095 -11593.4 -180.673 404.142 -197.257 -13790.5 GPRESSURE: 3145800 838.82 235.336 466.044 135.732 574.419 -171.522 161.822 -100.07 -1435.49 PRESSAVG: 3145800 725.223 16.8514 118.083 16.8514 613.596 94.9444 131.19 74.0143 -1367 GPRESSAVG: 3145800 723.208 17.5228 119.891 12.1145 612.975 97.9058 131.434 66.9509 -1364.69 ENERGY: 3145800 6411.0727 12168.8852 5047.1247 265.8195 -113703.6952 1626.6571 3.2045 0.0000 35190.1703 -52990.7611 308.3144 -88180.9314 -52804.0632 309.0809 -12275.5547 -7.4183 456642.7745 -9.3940 -9.5011 SMD 3145900 -21.5414 -7.07485 -25.414 0 0 -46.3449 PRESSURE: 3145900 -11796.3 125.172 -38.9036 125.172 -12021.4 -33.4599 -26.0674 -48.7754 -14122.7 GPRESSURE: 3145900 744.415 182.29 -90.534 114.463 344.403 -22.8161 -91.0032 -101.761 -1749.05 PRESSAVG: 3145900 688.528 56.659 176.982 56.659 469.31 30.4337 198.479 13.783 -1261.75 GPRESSAVG: 3145900 687.543 64.1013 168.56 61.8559 467.784 37.4363 216.085 13.0984 -1262.51 ENERGY: 3145900 6462.2475 12247.1100 4990.7071 262.2087 -113444.3688 1419.7211 1.6347 0.0000 35132.2971 -52928.4426 307.8073 -88060.7397 -52734.4804 308.8997 -12646.8225 -220.0759 457902.8675 -34.6377 -35.7271 SMD 3146000 -21.536 -6.77191 -25.3325 0 0 -52.0766 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3146000 -11639.6 220.809 168.129 220.809 -11878.4 156.651 176.794 141.93 -13187.5 GPRESSURE: 3146000 486.318 121.357 -43.8443 -24.9598 426.261 -252.18 224.292 -139.439 -1173.05 PRESSAVG: 3146000 712.728 117.829 105.669 117.829 533.691 76.1117 117.361 63.5577 -1212.67 GPRESSAVG: 3146000 705.597 108.264 111.318 109.917 536.453 66.2033 103.089 79.4099 -1217.54 TIMING: 3146000 CPU: 73194.4, 0.023324/step Wall: 73194.4, 0.023324/step, 18.4908 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3146000 6376.3669 12167.9110 5058.9063 266.5677 -113644.2942 1426.2737 0.6876 0.0000 35409.0331 -52938.5479 310.2319 -88347.5810 -52752.9307 309.6518 -12235.1800 -86.8227 457058.0992 11.2489 8.1699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3146000 WRITING COORDINATES TO DCD FILE AT STEP 3146000 WRITING COORDINATES TO RESTART FILE AT STEP 3146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3146000 FINISHED WRITING RESTART VELOCITIES SMD 3146100 -21.9536 -7.0291 -25.118 0 0 -67.0446 PRESSURE: 3146100 -11190 -121.97 283.583 -121.97 -11374.7 254.237 285.333 243.761 -12746.1 GPRESSURE: 3146100 882.034 -27.3729 246.819 -120.319 809.464 275.248 172.557 69.7792 -957.952 PRESSAVG: 3146100 771.469 57.1519 175.859 57.1519 477.226 50.0995 182.326 35.5595 -1174.45 GPRESSAVG: 3146100 766.963 58.9313 179.332 61.0952 474.713 57.445 186.731 29.9998 -1180.99 ENERGY: 3146100 6351.6952 12178.7019 5001.0596 251.6319 -113297.6954 1289.8657 0.9126 0.0000 35302.6055 -52921.2230 309.2995 -88223.8285 -52737.8886 309.1799 -11770.2248 244.5154 457557.2927 24.7470 20.2290 SMD 3146200 -22.2057 -6.69629 -24.7324 0 0 -93.9084 PRESSURE: 3146200 -11202.1 172.042 157.014 172.042 -11670.4 116.246 153.44 108.425 -13292.3 GPRESSURE: 3146200 782.26 -31.0723 212.867 113.601 375.147 131.295 96.8269 254.138 -1059.7 PRESSAVG: 3146200 831.88 49.4375 161.228 49.4375 360.019 -20.7711 156.721 -32.0735 -1201.98 GPRESSAVG: 3146200 839.225 45.1969 168.634 50.5514 360.022 -32.0473 149.598 -23.4233 -1204.62 ENERGY: 3146200 6436.3585 12279.4465 5038.7227 262.3866 -113459.9456 1305.6523 0.7211 0.0000 35198.0020 -52938.6558 308.3830 -88136.6578 -52758.4225 309.1524 -12054.9093 32.5694 457250.8142 -3.3617 -1.7899 SMD 3146300 -22.4104 -6.17619 -24.8108 0 0 -88.5284 PRESSURE: 3146300 -10516.4 79.8081 472.842 79.8081 -11480.8 -67.047 469.857 -70.9946 -13183.7 GPRESSURE: 3146300 1097.33 95.7634 272.784 0.409585 429.871 149.412 242.811 -33.3357 -1361.1 PRESSAVG: 3146300 808.688 15.9699 157.501 15.9699 430.118 -48.6348 151.188 -52.8751 -1252.81 GPRESSAVG: 3146300 808.06 9.7705 150.719 23.6199 433.529 -38.2665 157.146 -60.0004 -1248.32 ENERGY: 3146300 6389.3718 12230.7590 5062.3795 264.6986 -113257.5529 1219.0355 1.0001 0.0000 35221.8588 -52868.4495 308.5920 -88090.3083 -52683.4816 308.8624 -11726.9574 55.3670 457801.0018 -4.6667 -2.2434 SMD 3146400 -22.2612 -6.58949 -24.8304 0 0 -87.2371 PRESSURE: 3146400 -11569.2 -272.987 263.986 -272.987 -11900 -133.36 281.822 -140.774 -13342.9 GPRESSURE: 3146400 532.879 -109.503 144.251 -7.71775 124.816 57.9369 272.453 36.2898 -1523.34 PRESSAVG: 3146400 883.917 -42.8525 190.703 -42.8525 372.608 -82.6958 201.432 -87.5798 -1268.77 GPRESSAVG: 3146400 892.572 -32.6183 189.443 -45.8187 381.209 -86.5014 194.083 -83.8418 -1276.62 ENERGY: 3146400 6409.2918 12270.6160 4995.9227 251.5952 -113262.2800 1204.5221 2.5197 0.0000 35211.9690 -52915.8435 308.5054 -88127.8125 -52724.1822 308.8154 -12270.6820 -288.5475 458292.6022 -4.0811 -0.9455 SMD 3146500 -22.228 -7.22771 -25.3839 0 0 -48.8519 PRESSURE: 3146500 -11499.5 23.0053 631.075 23.0053 -12293.2 38.0321 637.517 31.6097 -13617.4 GPRESSURE: 3146500 499.322 -22.9484 442.245 -6.39073 277.609 67.4441 480.627 78.2147 -1444.87 PRESSAVG: 3146500 879.483 -56.539 178.04 -56.539 459.552 -137.816 191.738 -145.224 -1270.33 GPRESSAVG: 3146500 881.277 -57.1419 173.436 -61.6016 454.555 -133.54 195.011 -152.799 -1262.93 ENERGY: 3146500 6369.5996 12273.0362 5008.5959 250.5847 -113264.1771 1128.7269 2.1066 0.0000 35301.2543 -52930.2729 309.2876 -88231.5273 -52737.9801 309.1131 -12470.0289 -222.6463 457494.3073 22.9027 24.2999 SMD 3146600 -22.559 -6.96466 -25.2524 0 0 -58.0578 PRESSURE: 3146600 -11480.7 -143.394 208.511 -143.394 -11291 -196.037 206.945 -193.37 -13385.4 GPRESSURE: 3146600 862.51 -269.624 -80.385 -263.64 930.168 -81.5152 64.5774 -107.279 -1356.85 PRESSAVG: 3146600 843.98 -159.421 173.133 -159.421 555.747 -38.4084 174.831 -41.3319 -1385.85 GPRESSAVG: 3146600 833.561 -158.834 171.345 -153.689 546.965 -40.0549 179.215 -40.0735 -1382.21 ENERGY: 3146600 6379.9824 12323.9498 5082.4529 250.2046 -113133.1396 1144.5641 1.3138 0.0000 34960.1433 -52990.5288 306.2990 -87950.6721 -52800.1280 308.7341 -12052.4030 145.2753 456917.9114 4.6273 -0.5629 SMD 3146700 -22.8503 -6.90666 -25.6153 0 0 -32.9125 PRESSURE: 3146700 -11890.9 -253.486 460.128 -253.486 -11798.7 98.8163 453.634 99.0581 -13509.7 GPRESSURE: 3146700 621.289 -127.276 334.377 -200.512 445.553 133.9 263.145 31.9051 -1630.62 PRESSAVG: 3146700 864.297 -140.952 124.28 -140.952 482.196 61.4338 116.545 63.1491 -1390.09 GPRESSAVG: 3146700 874.051 -149.678 131.469 -138.52 477.503 58.5022 125.971 69.3596 -1396.44 ENERGY: 3146700 6346.7008 12300.0082 4940.9764 275.6645 -113057.6768 1008.8980 1.6281 0.0000 35226.4403 -52957.3606 308.6322 -88183.8008 -52764.7140 308.5091 -12399.7800 -187.9247 457601.8354 -14.5322 -14.9621 SMD 3146800 -22.9275 -6.81001 -25.7811 0 0 -21.4648 PRESSURE: 3146800 -11516.1 -205.032 196.644 -205.032 -11743.6 189.89 193.936 191.136 -13824.9 GPRESSURE: 3146800 670.689 -14.0333 166.832 23.7601 168.249 278.016 165.602 -7.19305 -1587.85 PRESSAVG: 3146800 843.504 -199.077 128.349 -199.077 427.149 30.7562 122.212 31.5064 -1265.52 GPRESSAVG: 3146800 838.098 -185.551 132.47 -211.228 422.447 27.2952 110.627 26.7536 -1257.47 ENERGY: 3146800 6390.3302 12391.4547 5019.8837 241.9335 -113308.6410 1063.5000 2.2390 0.0000 35320.7934 -52878.5067 309.4588 -88199.3000 -52695.3561 309.6658 -12361.5570 -249.6378 457384.9719 1.7111 1.0252 SMD 3146900 -23.0381 -6.65875 -25.3837 0 0 -49.1412 PRESSURE: 3146900 -11062.5 -457.767 240.089 -457.767 -11583.7 167.211 235.042 158.241 -13457.2 GPRESSURE: 3146900 922.835 -156.585 32.0167 -341.885 504.389 139.889 159.123 303.015 -1054.59 PRESSAVG: 3146900 838.471 -165.755 123.583 -165.755 549.331 25.9698 114.75 21.9309 -1305.7 GPRESSAVG: 3146900 822.838 -167.652 115.646 -153.91 554.418 23.3982 121.77 18.1557 -1306.04 ENERGY: 3146900 6380.0204 12397.2825 5014.2798 259.0907 -113413.5953 1114.2854 2.7134 0.0000 35474.8953 -52771.0278 310.8090 -88245.9231 -52586.4524 309.9755 -12034.4385 124.2098 457264.2396 27.3670 23.7372 SMD 3147000 -23.0325 -6.60089 -25.3121 0 0 -54.1887 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3147000 -11251.5 -176.298 277.771 -176.298 -11682.1 39.4828 284.073 23.2327 -12982.1 GPRESSURE: 3147000 766.203 -145.376 204.14 -234.884 400.378 63.3641 186.427 27.6137 -1086.68 PRESSAVG: 3147000 769.646 -93.0915 147.916 -93.0915 410.257 26.5225 147.755 13.5101 -1294.71 GPRESSAVG: 3147000 779.485 -93.6507 143.151 -106.967 411.761 33.0218 135.847 22.2366 -1297.09 TIMING: 3147000 CPU: 73217.7, 0.0233212/step Wall: 73217.7, 0.0233212/step, 18.482 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3147000 6433.7644 12287.1413 4981.6967 262.4704 -113371.5025 1269.5271 1.6436 0.0000 35251.8919 -52883.3671 308.8552 -88135.2590 -52702.8243 309.4949 -11971.9210 26.6330 457174.3624 -38.2683 -35.2828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3147000 WRITING COORDINATES TO DCD FILE AT STEP 3147000 WRITING COORDINATES TO RESTART FILE AT STEP 3147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3147000 FINISHED WRITING RESTART VELOCITIES SMD 3147100 -22.8856 -6.52957 -25.4171 0 0 -46.9641 PRESSURE: 3147100 -11711.1 -16.8486 99.3393 -16.8486 -12027.1 -18.2085 112.065 -28.7217 -13742.7 GPRESSURE: 3147100 620.084 170.581 15.3079 8.93203 149.852 -51.4049 263.278 -179.163 -1893.58 PRESSAVG: 3147100 943.045 -46.2583 123.683 -46.2583 511.278 108.464 134.744 93.0088 -1339.07 GPRESSAVG: 3147100 945.332 -55.2982 129.707 -36.7854 515.113 111.172 136.094 80.7652 -1338.32 ENERGY: 3147100 6310.8462 12372.6283 5030.8517 257.9302 -113434.6742 1213.7300 2.1778 0.0000 35316.5460 -52929.9639 309.4216 -88246.5099 -52743.1576 310.0623 -12493.6232 -374.5464 456946.6914 38.4178 40.7064 SMD 3147200 -23.0773 -6.64693 -25.3852 0 0 -49.2496 PRESSURE: 3147200 -11246.4 -93.3568 61.8818 -93.3568 -11519.7 -76.1487 69.3306 -82.2736 -13432.5 GPRESSURE: 3147200 1061.64 -244.952 70.4531 -40.0349 633.337 35.1559 181.443 92.3103 -1326.6 PRESSAVG: 3147200 691.914 -147.617 123.741 -147.617 600.388 69.6963 134.526 62.2366 -1265.57 GPRESSAVG: 3147200 687.501 -138.722 119.53 -142.924 603.375 72.2678 150.726 71.2756 -1263.37 ENERGY: 3147200 6403.6652 12212.3237 5009.7493 256.6905 -113257.6441 1073.1268 1.9416 0.0000 35330.2309 -52969.9161 309.5415 -88300.1470 -52790.9818 309.6884 -12066.1925 122.7929 456111.2896 8.9108 9.1686 SMD 3147300 -22.632 -6.57646 -25.357 0 0 -51.2742 PRESSURE: 3147300 -11980.8 -533.939 -33.3204 -533.939 -11661.3 132.668 -14.0042 116.017 -13407.2 GPRESSURE: 3147300 612.305 -334.228 16.042 -361.777 418.943 174.942 -141.656 142.657 -1406.17 PRESSAVG: 3147300 693.543 -153.899 33.5969 -153.899 522.17 134.162 46.7346 124.175 -1237.6 GPRESSAVG: 3147300 699.386 -159.178 36.7026 -157.498 518.369 128.327 47.2085 126.144 -1244.67 ENERGY: 3147300 6462.6699 12321.9561 4992.1757 256.6439 -113327.3189 1061.2128 1.9375 0.0000 35153.5904 -53077.1325 307.9939 -88230.7229 -52891.5633 309.0718 -12349.7428 -124.9742 455615.6841 -7.2948 -8.9711 SMD 3147400 -22.6986 -6.83416 -26.0877 0 0 -0.578401 PRESSURE: 3147400 -11533.6 -553.993 305.861 -553.993 -11846.3 -20.7233 324.478 -32.5725 -13845.5 GPRESSURE: 3147400 839.393 -187.187 188.625 -202.914 466.177 204.686 337.393 114.146 -1737.74 PRESSAVG: 3147400 686.623 -111.779 39.9047 -111.779 455.384 30.7243 59.2917 16.9895 -1177.7 GPRESSAVG: 3147400 678.773 -105.836 38.1049 -115.99 457.39 33.3101 57.0805 9.19397 -1166.42 ENERGY: 3147400 6419.9138 12258.7692 5046.0101 246.5077 -113515.1991 1242.1054 2.1512 0.0000 35255.4491 -53044.2924 308.8863 -88299.7415 -52859.7657 309.4889 -12408.4824 -144.0580 455505.9191 -11.8969 -10.0872 SMD 3147500 -22.636 -6.97668 -25.8382 0 0 -17.9828 PRESSURE: 3147500 -11466.3 -203.224 353.165 -203.224 -12195 33.5206 364.246 34.4615 -13635.9 GPRESSURE: 3147500 653.116 -255.495 127.911 -47.3669 189.027 195.192 112.703 -15.5814 -1524.06 PRESSAVG: 3147500 734.75 -113.387 17.7796 -113.387 616.097 158.073 35.6762 152.28 -1304.05 GPRESSAVG: 3147500 745.417 -115.981 22.34 -115.885 611.939 158.63 31.4355 159.799 -1316.52 ENERGY: 3147500 6298.5921 12386.9080 4988.3157 241.5481 -113378.7159 1034.2274 1.8238 0.0000 35370.3255 -53056.9754 309.8928 -88427.3009 -52875.5122 309.3185 -12432.3842 -227.3059 455218.0879 15.5981 13.6132 SMD 3147600 -22.4156 -6.95804 -25.9497 0 0 -10.3031 PRESSURE: 3147600 -11298.2 8.80223 326.709 8.80223 -12443.5 433.929 326.557 430.296 -13565.7 GPRESSURE: 3147600 713.309 -12.3066 202.678 -31.4131 168.51 258.109 214.857 186.631 -1379.22 PRESSAVG: 3147600 809.64 -75.8739 93.5237 -75.8739 548.94 253.822 99.7363 251.77 -1298.74 GPRESSAVG: 3147600 804.556 -68.0609 85.8954 -73.4181 556.494 238.133 98.2831 239.912 -1302.94 ENERGY: 3147600 6447.4275 12357.6234 4960.4896 280.8434 -113508.5933 1199.6695 3.1455 0.0000 35189.4670 -53069.9274 308.3082 -88259.3943 -52887.3004 310.1105 -12435.8094 -165.7993 454752.3267 19.9474 19.3714 SMD 3147700 -22.5207 -6.84798 -25.738 0 0 -25.0828 PRESSURE: 3147700 -11163.5 -200.673 282.442 -200.673 -11809.1 230.335 285.755 233.698 -13265.2 GPRESSURE: 3147700 1181.96 -129.097 214.527 -179.058 411.436 191.358 79.8838 301.125 -1364.3 PRESSAVG: 3147700 792.573 -92.2677 110.79 -92.2677 450.762 228.118 112.782 230.927 -1234.44 GPRESSAVG: 3147700 796.779 -98.1458 108.725 -96.3682 448.621 247.388 111.048 235.99 -1225.3 ENERGY: 3147700 6320.1433 12403.8147 5015.3297 263.6039 -113605.1916 1279.4992 2.3822 0.0000 35203.7598 -53116.6589 308.4334 -88320.4186 -52924.1094 309.7806 -12079.2518 76.3659 454720.3764 2.9665 6.6994 SMD 3147800 -22.4977 -6.94023 -25.8407 0 0 -18.0163 PRESSURE: 3147800 -11649 -281.991 309.817 -281.991 -12047.4 590.287 311.151 591.643 -13862.7 GPRESSURE: 3147800 886.34 -42.9388 183.012 4.59301 408.199 323.942 96.9844 433.499 -1633.02 PRESSAVG: 3147800 864.901 -125.667 37.4619 -125.667 501.155 170.784 41.1735 172.763 -1302.28 GPRESSAVG: 3147800 858.142 -129.017 55.6698 -118.905 502.763 165.218 47.3599 177.724 -1302.98 ENERGY: 3147800 6427.1236 12377.1971 5042.1645 230.4260 -113449.7717 1121.8330 1.2231 0.0000 35151.5852 -53098.2190 307.9763 -88249.8042 -52918.7478 309.5392 -12519.7027 -112.8282 455921.9960 21.2580 19.3085 SMD 3147900 -22.3865 -7.1973 -25.6647 0 0 -30.3171 PRESSURE: 3147900 -12519.4 -370.265 373.662 -370.265 -11739.1 -206.984 379.597 -201.63 -13255.2 GPRESSURE: 3147900 224.622 -179.85 240.212 -25.5257 722.382 -215.181 262.075 -153.879 -1150.66 PRESSAVG: 3147900 790.371 -94.2878 141.436 -94.2878 594.699 172.602 144.978 176.524 -1288.13 GPRESSAVG: 3147900 795.084 -93.8064 132.293 -93.0722 587.53 174.124 139.187 178.468 -1290.06 ENERGY: 3147900 6318.9796 12282.7345 5052.6682 242.2566 -113620.9757 1323.4089 1.4612 0.0000 35295.2743 -53104.1924 309.2352 -88399.4667 -52922.7884 309.6799 -12504.5737 -67.8866 455963.9697 32.3128 30.8525 SMD 3148000 -21.8273 -7.13038 -25.6622 0 0 -30.5587 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3148000 -10936.5 -329.451 -251.78 -329.451 -11332.5 21.1303 -240.415 20.485 -13036 GPRESSURE: 3148000 979.595 -157.027 -225.859 -310.196 711.497 77.1408 -12.3774 92.052 -1153.27 PRESSAVG: 3148000 656.473 -42.7314 89.1715 -42.7314 507.484 142.517 99.6839 145.454 -1249.8 GPRESSAVG: 3148000 653.21 -36.6535 98.0292 -42.1519 507.213 140.398 94.0183 148.609 -1257.25 TIMING: 3148000 CPU: 73241, 0.0233524/step Wall: 73241, 0.0233524/step, 18.5003 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3148000 6352.8030 12309.3026 5043.9251 278.6311 -113044.1276 925.1097 1.6835 0.0000 35053.2529 -53079.4197 307.1148 -88132.6726 -52897.4074 308.8524 -11768.3236 179.2739 456409.8837 -28.6147 -32.2745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3148000 WRITING COORDINATES TO DCD FILE AT STEP 3148000 WRITING COORDINATES TO RESTART FILE AT STEP 3148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3148000 FINISHED WRITING RESTART VELOCITIES SMD 3148100 -21.9097 -6.78392 -25.224 0 0 -61.0717 PRESSURE: 3148100 -11064.8 136.151 158.721 136.151 -11701.9 411.594 170.962 401.933 -13627.6 GPRESSURE: 3148100 872.365 22.9749 136.638 109.053 338.1 162.573 -12.0399 128.119 -1464.78 PRESSAVG: 3148100 760.419 -101.241 77.9981 -101.241 612.782 151.024 90.162 145.679 -1328.65 GPRESSAVG: 3148100 752.972 -108.355 68.9199 -98.9954 612.41 145.282 90.5359 140.145 -1317.22 ENERGY: 3148100 6356.9594 12425.6885 5005.8361 266.5524 -113543.7244 1207.4522 2.2717 0.0000 35164.7414 -53114.2227 308.0916 -88278.9642 -52925.9552 309.2374 -12131.4488 -84.7724 455901.5688 14.8521 16.0533 SMD 3148200 -21.5672 -6.57657 -25.2359 0 0 -60.3125 PRESSURE: 3148200 -10889.1 406.879 402.242 406.879 -11383 452.888 411.152 436.815 -13289.4 GPRESSURE: 3148200 1116.7 104.536 240.684 114.092 783.552 337.656 227.491 427.155 -1260 PRESSAVG: 3148200 664.437 -64.197 182.216 -64.197 572.427 191.19 192.201 177.342 -1285.84 GPRESSAVG: 3148200 667.497 -53.5275 179.812 -76.5311 571.435 188.702 200.187 181.497 -1286.92 ENERGY: 3148200 6312.1949 12218.6725 4987.1812 271.4870 -113526.6719 1411.0304 2.6537 0.0000 35087.2788 -53236.1734 307.4129 -88323.4522 -53047.0577 308.1578 -11853.8403 213.4188 456181.2330 -16.3249 -15.9950 LDB: ============= START OF LOAD BALANCING ============== 73290.1 LDB: ============== END OF LOAD BALANCING =============== 73290.1 SMD 3148300 -21.5365 -6.65151 -24.7705 0 0 -92.7223 PRESSURE: 3148300 -11461.7 63.4073 223.215 63.4073 -11936.2 173.09 237.149 171.571 -13330.5 GPRESSURE: 3148300 320.306 -99.3293 80.5685 -107.28 433.656 180.191 329.042 105.105 -1370.11 PRESSAVG: 3148300 761.971 -73.9791 94.3463 -73.9791 582.049 172.984 105.905 165.376 -1283 GPRESSAVG: 3148300 766.848 -77.9197 88.3529 -68.7374 586.612 188.578 92.0258 162.019 -1288.73 ENERGY: 3148300 6302.8691 12341.7206 5043.9096 262.0647 -113478.7853 1214.3773 2.5609 0.0000 35130.5206 -53180.7625 307.7918 -88311.2831 -52997.6288 308.7401 -12242.8027 -205.3813 455557.5453 20.3412 21.5774 LDB: ============= START OF LOAD BALANCING ============== 73292.4 LDB: TIME 73292.4 LOAD: AVG 1.54732 MAX 1.60179 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26572 LDB: TIME 73292.4 LOAD: AVG 1.54732 MAX 1.60179 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26572 LDB: ============== END OF LOAD BALANCING =============== 73292.4 SMD 3148400 -21.2365 -6.66558 -25.0901 0 0 -70.5829 PRESSURE: 3148400 -11561.1 162.055 205.784 162.055 -11581.3 213.333 215.876 203.905 -13448.5 GPRESSURE: 3148400 875.682 134.986 208.738 207.704 883.821 1.23205 197.905 74.4427 -1024.94 PRESSAVG: 3148400 802.327 -43.4289 16.5131 -43.4289 541.19 98.6736 26.1472 93.5676 -1370.73 GPRESSAVG: 3148400 805.382 -44.8881 26.7121 -45.6961 548.488 88.0374 39.5163 90.715 -1366.13 ENERGY: 3148400 6351.0366 12261.3418 5011.6560 261.1047 -113742.0693 1351.9458 2.8819 0.0000 35366.9007 -53135.2016 309.8628 -88502.1024 -52948.8901 309.7150 -12196.9372 244.8547 454956.9328 -9.0714 -4.0864 SMD 3148500 -21.0293 -7.03221 -25.3786 0 0 -50.6089 PRESSURE: 3148500 -11256.7 -384.185 -45.3658 -384.185 -11828.9 83.3487 -31.7752 78.1033 -13280.6 GPRESSURE: 3148500 985.987 -299.327 -271.933 -245.531 544.878 2.69042 -269.73 58.4877 -1093.09 PRESSAVG: 3148500 800.657 -114.562 139.984 -114.562 590.191 43.8605 152.48 35.1909 -1379.56 GPRESSAVG: 3148500 794.597 -120.309 137.41 -96.8755 585.93 45.7902 138.829 33.3232 -1381.69 ENERGY: 3148500 6363.6819 12244.7171 5012.9724 250.6529 -113489.4130 1342.7155 2.9947 0.0000 35061.7865 -53209.8921 307.1896 -88271.6786 -53027.1873 309.3100 -12122.0599 145.9266 455174.3477 3.7626 -0.3883 SMD 3148600 -20.9112 -6.90833 -25.4754 0 0 -43.9537 PRESSURE: 3148600 -11455.2 -82.714 454.588 -82.714 -11659.6 -253.467 455.406 -250.946 -13375.3 GPRESSURE: 3148600 558.217 -64.5382 135.596 12.6675 538.719 -205.251 188.398 -60.576 -1478.15 PRESSAVG: 3148600 752.069 -214.185 33.3737 -214.185 471.036 28.14 39.1356 27.4483 -1212.66 GPRESSAVG: 3148600 756.707 -207.358 38.2877 -221.225 470.134 27.899 43.4243 34.2296 -1218.01 ENERGY: 3148600 6340.9654 12256.8289 4983.5823 277.3629 -113472.4916 1156.6050 2.0214 0.0000 35294.7851 -53160.3406 309.2310 -88455.1257 -52979.0002 309.5948 -12163.3961 -127.0706 455449.5346 3.4832 2.9421 SMD 3148700 -20.7223 -7.03949 -25.6583 0 0 -31.3112 PRESSURE: 3148700 -11457.4 -423.262 204.62 -423.262 -11532 -307.129 223.972 -298.61 -13119.1 GPRESSURE: 3148700 901.666 -141.346 71.6415 -125.69 797.343 -102.889 31.818 -64.5881 -1151.71 PRESSAVG: 3148700 756.922 -74.6382 31.9245 -74.6382 591.139 -122.743 41.6081 -116.492 -1281.67 GPRESSAVG: 3148700 763.789 -73.3355 27.9233 -82.261 590.286 -130.599 42.2756 -117.89 -1283.07 ENERGY: 3148700 6385.3969 12205.8851 5030.4233 263.4056 -113664.7015 1292.3768 2.8875 0.0000 35351.7969 -53132.5294 309.7305 -88484.3263 -52949.9418 308.8684 -12036.1640 182.4336 455012.7379 22.1308 23.6673 SMD 3148800 -20.3841 -7.00069 -25.3024 0 0 -56.1136 PRESSURE: 3148800 -11285.1 -785.48 28.5432 -785.48 -11931.1 -245.238 41.3609 -249.008 -13275.1 GPRESSURE: 3148800 1100.74 -366.864 -26.8706 -417.058 401.031 -175.142 -6.67165 -225.762 -1144.77 PRESSAVG: 3148800 687.161 -222.405 -38.3313 -222.405 545.335 6.85713 -20.88 8.53885 -1301.06 GPRESSAVG: 3148800 682.179 -228.501 -38.8127 -208.129 545.825 7.28263 -19.9643 5.24766 -1295.81 ENERGY: 3148800 6393.3282 12178.6266 5002.4476 261.0333 -113386.3920 1105.6381 1.8594 0.0000 35369.2240 -53074.2347 309.8831 -88443.4588 -52889.1441 309.5237 -12163.7873 118.9987 455717.6677 -22.8557 -22.6030 SMD 3148900 -21.0019 -6.50758 -25.2977 0 0 -56.506 PRESSURE: 3148900 -11802.5 -242.604 -5.8323 -242.604 -12137.6 279.585 -2.04222 259.25 -13330.7 GPRESSURE: 3148900 544.669 -25.5468 -25.5881 -11.8892 107.492 167.602 28.2818 191.623 -1435.01 PRESSAVG: 3148900 759.843 -216.868 -51.8168 -216.868 512.802 -43.2397 -44.2582 -54.7916 -1227.36 GPRESSAVG: 3148900 757.859 -213.777 -46.4697 -225.615 503.675 -46.0614 -41.5327 -44.2092 -1233.95 ENERGY: 3148900 6354.0511 12281.5384 5035.7726 250.7427 -113079.2622 734.3505 2.9871 0.0000 35407.5561 -53012.2636 310.2190 -88419.8197 -52819.7597 309.5999 -12423.5912 -260.9514 455832.5697 15.0938 9.1944 SMD 3149000 -22.0096 -6.38374 -24.8063 0 0 -90.7163 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3149000 -11594.1 -311.191 46.9728 -311.191 -12015.3 100.302 43.8724 86.2096 -12913.7 GPRESSURE: 3149000 612.546 -59.0773 72.8594 -68.0961 364.019 8.51034 -58.4883 -37.7242 -998.117 PRESSAVG: 3149000 730.371 -130.705 60.8199 -130.705 465.811 45.4042 61.63 26.4419 -1169.41 GPRESSAVG: 3149000 723.998 -127.789 58.9772 -141.576 476.065 47.5011 68.3941 5.75225 -1168.73 TIMING: 3149000 CPU: 73264.4, 0.0233264/step Wall: 73264.4, 0.0233264/step, 18.4732 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3149000 6344.5266 12261.6149 5021.2496 272.2561 -113454.6038 1055.4573 3.8973 0.0000 35363.7585 -53131.8436 309.8353 -88495.6020 -52947.5467 309.2480 -12174.3799 -7.1842 454578.8998 8.9247 10.4431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3149000 WRITING COORDINATES TO DCD FILE AT STEP 3149000 WRITING COORDINATES TO RESTART FILE AT STEP 3149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3149000 FINISHED WRITING RESTART VELOCITIES SMD 3149100 -21.4566 -6.40949 -25.1528 0 0 -66.7145 PRESSURE: 3149100 -11560.2 -388.488 231.083 -388.488 -12058.2 -161.935 234.827 -165.676 -13359.6 GPRESSURE: 3149100 341.018 6.60555 152.041 -178.713 313.877 -208.38 268.582 -106.297 -1290.65 PRESSAVG: 3149100 823.611 -102.429 23.9186 -102.429 349.295 -28.3097 24.3694 -35.4351 -1168.17 GPRESSAVG: 3149100 828.362 -113.483 23.2516 -103.669 347.048 -31.666 11.0178 -28.6818 -1160.76 ENERGY: 3149100 6417.3859 12314.0490 5045.0947 264.6188 -113189.6800 962.7100 1.9732 0.0000 35047.0330 -53136.8155 307.0603 -88183.8485 -52954.4734 309.0539 -12326.0021 -211.9192 454742.9811 1.5778 4.8843 SMD 3149200 -21.5492 -6.9819 -25.6226 0 0 -34.1452 PRESSURE: 3149200 -11571.2 -381.659 -81.7385 -381.659 -11759.2 179.237 -67.2306 178.935 -13545.8 GPRESSURE: 3149200 643.626 -179.542 76.8105 -374.584 626.807 197.622 55.9236 -6.00227 -1635.26 PRESSAVG: 3149200 740.321 -127.381 -73.9829 -127.381 412.825 101.153 -64.8117 97.6554 -1195.02 GPRESSAVG: 3149200 744.273 -120.474 -68.6232 -130.406 417.002 103.664 -62.1028 99.3926 -1203.54 ENERGY: 3149200 6384.8278 12217.0648 5007.3579 258.8569 -113235.8646 816.4736 2.0460 0.0000 35406.2039 -53143.0337 310.2071 -88549.2376 -52961.5283 308.4362 -12292.0478 -121.6096 455350.3156 -13.9593 -14.0880 SMD 3149300 -21.8873 -6.90242 -25.3159 0 0 -55.5191 PRESSURE: 3149300 -10964.7 -138.027 -82.7112 -138.027 -11496.1 245.652 -69.1399 254.356 -12793.9 GPRESSURE: 3149300 1053.72 -114.01 -53.0453 -333.586 824.933 39.936 39.5795 86.5585 -897.37 PRESSAVG: 3149300 719.033 -210.197 -9.51296 -210.197 503.673 89.8561 3.90436 97.0959 -1242.12 GPRESSAVG: 3149300 720.006 -215.17 -19.2085 -202.521 501.51 97.8816 9.1167 100.454 -1243.56 ENERGY: 3149300 6327.5855 12293.2763 5001.2504 248.1999 -113289.1631 1056.7586 1.3018 0.0000 35319.6828 -53041.1078 309.4491 -88360.7906 -52856.4369 309.0862 -11751.5935 327.0948 455526.1319 -6.4705 -7.3480 SMD 3149400 -22.0574 -6.77767 -25.4758 0 0 -44.4794 PRESSURE: 3149400 -11347.9 -389.244 -263.748 -389.244 -11587.4 261.656 -246.196 265.042 -13198.2 GPRESSURE: 3149400 497.633 -142.222 -236.221 -244.756 772.62 47.8538 -193.093 -102.869 -1065.04 PRESSAVG: 3149400 706.266 -161.253 -28.1607 -161.253 530.794 68.0587 -10.4969 72.7567 -1259.22 GPRESSAVG: 3149400 704.555 -157.965 -26.585 -159.982 527.239 71.7744 -14.6389 63.4524 -1247.45 ENERGY: 3149400 6500.4671 12265.6501 5015.1516 274.5514 -113340.7234 1120.3968 2.8858 0.0000 35154.2776 -53007.3432 307.9999 -88161.6208 -52827.6018 308.9518 -12044.4983 68.4054 455235.4561 -7.3883 -5.2181 SMD 3149500 -22.0878 -6.29401 -25.1404 0 0 -67.8566 PRESSURE: 3149500 -11588.3 -518.539 294.256 -518.539 -12262 139.551 304.067 141.933 -14125.3 GPRESSURE: 3149500 555.206 -374.244 266.732 -342.706 343.112 62.4226 79.001 129.477 -1749.82 PRESSAVG: 3149500 698.97 -178.434 -55.4632 -178.434 595.167 138.67 -42.9906 141.237 -1278.19 GPRESSAVG: 3149500 700.305 -167.039 -54.5525 -182.923 601.396 127.402 -40.0022 145.346 -1286.06 ENERGY: 3149500 6463.9969 12270.7712 5005.5977 233.3221 -113187.1944 1065.8400 1.2842 0.0000 35135.7509 -53010.6314 307.8376 -88146.3823 -52827.9234 309.3173 -12658.5315 -283.8351 455554.9393 5.3165 5.2147 SMD 3149600 -22.0736 -5.72125 -24.4881 0 0 -113.245 PRESSURE: 3149600 -11464.8 -280.224 -7.73989 -280.224 -12576 -164.14 1.81975 -164.114 -14014.6 GPRESSURE: 3149600 735.338 -146.922 36.4 -253.092 178.76 -65.447 -37.5642 3.12105 -1648.22 PRESSAVG: 3149600 684.251 -176.4 29.9876 -176.4 581.793 89.0824 36.4647 89.3213 -1280.9 GPRESSAVG: 3149600 682.68 -184.807 36.2125 -161.349 575.815 99.3846 31.7012 84.8753 -1276.93 ENERGY: 3149600 6353.2350 12326.0209 5051.8745 254.4838 -113175.1067 1086.2165 0.7263 0.0000 35117.0838 -52985.4659 307.6740 -88102.5497 -52798.2330 308.9466 -12685.1235 -244.7061 455921.5588 -4.9532 -6.1447 SMD 3149700 -22.5803 -5.89994 -24.4152 0 0 -118.38 PRESSURE: 3149700 -11372.1 152.205 -102.458 152.205 -11929.2 3.3797 -111.394 -5.00109 -13461.5 GPRESSURE: 3149700 938.866 228.385 -145.181 27.6438 705.524 6.57221 -56.2064 60.6253 -999.688 PRESSAVG: 3149700 659.771 -54.6512 30.9491 -54.6512 473.775 1.35436 26.8181 -4.26298 -1210.19 GPRESSAVG: 3149700 660.164 -45.9593 20.9299 -62.2582 469.148 1.67053 32.9775 5.45177 -1214.28 ENERGY: 3149700 6361.3870 12344.3104 5062.4743 258.9243 -113436.0206 1295.3086 1.4393 0.0000 35145.7279 -52966.4489 307.9250 -88112.1768 -52778.5171 309.6289 -12254.2651 214.9005 454314.2138 -25.5477 -28.3244 SMD 3149800 -22.6757 -6.44708 -25.027 0 0 -75.943 PRESSURE: 3149800 -11190 -607.952 413.631 -607.952 -11256.5 163.573 415.192 161.513 -13207.1 GPRESSURE: 3149800 939.139 -107.136 337.905 -273.416 967.203 -22.0241 164.326 64.1622 -875.098 PRESSAVG: 3149800 725.856 -131.897 -7.77234 -131.897 530.343 70.7723 -11.9464 66.3325 -1255.63 GPRESSAVG: 3149800 720.603 -146.701 -11.1079 -124.397 524.933 60.8948 -19.185 65.8065 -1253.35 ENERGY: 3149800 6379.4429 12269.7134 5095.6525 266.2571 -113284.3620 1030.6835 0.8526 0.0000 35228.8452 -53012.9149 308.6532 -88241.7601 -52830.0482 309.6027 -11884.5345 343.7478 454781.6684 0.1881 -2.6036 SMD 3149900 -22.3758 -6.47562 -25.421 0 0 -48.6324 PRESSURE: 3149900 -11180.1 -457.094 -234.994 -457.094 -11896.9 217.47 -227.874 223.599 -13325.8 GPRESSURE: 3149900 1151.86 17.1575 -165.343 -25.8891 88.273 216.513 -137.319 110.719 -1401.99 PRESSAVG: 3149900 667.243 -193.528 24.5916 -193.528 492.322 183.314 26.3212 188.001 -1245.37 GPRESSAVG: 3149900 669.316 -183.177 27.2965 -195.537 490.791 188.59 25.5704 195.696 -1244.44 ENERGY: 3149900 6302.1223 12235.7182 5020.6382 226.8501 -113305.4671 1018.1369 1.1408 0.0000 35390.8434 -53110.0171 310.0726 -88500.8606 -52918.6598 308.3735 -12134.2610 -53.9510 455452.3445 -28.6000 -28.1110 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3150000 -22.3469 -6.27381 -25.0794 0 0 -72.4376 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3150000 -12154.6 -343.584 -741.068 -343.584 -11499.8 228.891 -730.171 227.767 -13407.2 GPRESSURE: 3150000 359.484 -364.854 -586.061 59.0714 442.027 389.942 -464.323 378.838 -1531.18 PRESSAVG: 3150000 763.518 -164.4 26.7415 -164.4 545.366 179.898 37.912 177.973 -1310.86 GPRESSAVG: 3150000 768.232 -168.606 39.2615 -170.038 549.485 184.665 46.5727 161.342 -1311.28 TIMING: 3150000 CPU: 73287.6, 0.0231956/step Wall: 73287.6, 0.0231956/step, 18.3632 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3150000 6334.9148 12302.8646 5016.0125 240.5478 -113615.2381 1150.1771 0.9862 0.0000 35500.5355 -53069.1996 311.0336 -88569.7351 -52881.6303 309.6967 -12353.8786 -243.2225 455673.6585 -0.6584 2.1449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3150000 WRITING COORDINATES TO DCD FILE AT STEP 3150000 WRITING COORDINATES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART VELOCITIES SMD 3150100 -22.0363 -6.16595 -25.4103 0 0 -49.5192 PRESSURE: 3150100 -12379.9 -373.501 506.624 -373.501 -11634 246.523 514.169 241.311 -13791.8 GPRESSURE: 3150100 252.197 -179.104 406.465 -300.012 171.121 274.162 117.042 324.411 -1643.75 PRESSAVG: 3150100 659.204 -116.988 2.08106 -116.988 588.898 195.356 9.86533 194.431 -1199.34 GPRESSAVG: 3150100 659.496 -120.962 -13.1269 -115.86 590.569 196.51 8.80804 214.089 -1193.03 ENERGY: 3150100 6452.4874 12290.1818 5003.1558 243.3753 -113270.0853 1019.6126 1.3466 0.0000 35308.8940 -52951.0317 309.3546 -88259.9257 -52768.9739 309.7628 -12601.9217 -406.8112 456023.5458 16.2545 19.0114 SMD 3150200 -22.1248 -6.13622 -25.4952 0 0 -43.6866 PRESSURE: 3150200 -11662.3 -179.847 233.395 -179.847 -11380.5 119.366 235.687 107.618 -12956.5 GPRESSURE: 3150200 747.986 -71.6369 322.504 -79.7628 910.292 305.328 121.694 408.897 -1018.52 PRESSAVG: 3150200 668.432 -63.0458 103.217 -63.0458 571.244 188.79 108.966 179.861 -1234.51 GPRESSAVG: 3150200 668.179 -62.3657 105.053 -71.4868 569.049 174.93 116.013 171.651 -1240.26 ENERGY: 3150200 6361.3965 12297.0463 5017.4306 248.4200 -113546.9112 1214.9569 1.4068 0.0000 35445.5223 -52960.7317 310.5516 -88406.2541 -52769.3273 309.9180 -11999.7344 213.2539 454982.4675 1.7223 -1.0100 SMD 3150300 -22.5477 -6.20798 -25.1704 0 0 -66.3217 PRESSURE: 3150300 -11033.8 296.131 95.8284 296.131 -11745.5 44.8527 94.8168 37.9147 -13404.2 GPRESSURE: 3150300 979.45 199.926 168.901 120.26 790.712 -1.08537 268.91 120.023 -1258.73 PRESSAVG: 3150300 737.742 21.151 144.778 21.151 597.512 163.183 145.862 153.243 -1275.87 GPRESSAVG: 3150300 733.105 25.5925 150.514 23.5065 605.708 173.797 142.619 151.959 -1275.48 ENERGY: 3150300 6170.2913 12305.0755 5036.5794 256.9612 -113629.3880 1445.7013 2.2005 0.0000 35359.8685 -53052.7103 309.8012 -88412.5788 -52860.5965 309.6802 -12061.1537 170.4756 454552.9160 19.7932 21.1099 SMD 3150400 -22.6659 -6.39085 -25.4695 0 0 -45.6131 PRESSURE: 3150400 -11941.7 370.328 23.0022 370.328 -11620.2 202.625 17.9713 204.48 -13782 GPRESSURE: 3150400 310.317 156.512 84.6285 86.7904 609.349 78.2896 62.6027 381.354 -1611.1 PRESSAVG: 3150400 766.941 -11.433 104.117 -11.433 613.89 188.483 101.294 186.578 -1313.68 GPRESSAVG: 3150400 770.41 -15.9008 107.187 -15.2023 607.908 179.217 103.568 189.036 -1314.97 ENERGY: 3150400 6359.0871 12342.2106 4957.5538 252.8628 -113338.8427 1128.7931 2.8767 0.0000 35296.2124 -52999.2463 309.2435 -88295.4587 -52805.0593 309.3176 -12447.9658 -230.4781 455749.1984 22.3833 21.1164 SMD 3150500 -22.6905 -6.25646 -25.5463 0 0 -40.3478 PRESSURE: 3150500 -10870.9 50.7702 94.9265 50.7702 -11221 246.324 93.5991 255.267 -13418.5 GPRESSURE: 3150500 1160.89 -72.5905 2.59409 7.26864 1072.41 236.798 166.991 369.735 -1273.7 PRESSAVG: 3150500 785.358 -53.1301 82.8689 -53.1301 638.349 70.5332 82.1938 76.7184 -1453.34 GPRESSAVG: 3150500 778.858 -53.0025 75.5924 -54.761 639.228 77.8512 68.7021 65.7553 -1452.42 ENERGY: 3150500 6287.5722 12159.1779 5037.7771 247.4774 -113372.3372 1364.2532 2.6085 0.0000 35234.0079 -53039.4629 308.6985 -88273.4708 -52852.2609 308.9815 -11836.7983 319.8638 455780.2018 -9.8763 -11.4464 SMD 3150600 -22.8846 -6.31761 -25.3526 0 0 -53.8758 PRESSURE: 3150600 -11275.5 103.795 -13.7611 103.795 -12107.1 156.636 -6.49261 174.518 -13638.6 GPRESSURE: 3150600 684.986 5.34727 -39.5738 -232.547 66.1743 -21.9751 136.83 288.585 -1497.09 PRESSAVG: 3150600 818.799 -105.761 38.8122 -105.761 594.267 171.958 38.7558 185.739 -1348.14 GPRESSAVG: 3150600 817.963 -116.928 43.1611 -100.809 595.142 178.646 46.0465 194.228 -1347.22 ENERGY: 3150600 6389.7820 12144.2639 5054.9939 244.2566 -113364.2166 1190.2824 2.9074 0.0000 35294.7969 -53042.9334 309.2311 -88337.7303 -52851.1451 308.9060 -12340.3854 -248.6429 456570.3726 21.6413 21.9618 SMD 3150700 -22.2033 -6.39847 -25.086 0 0 -72.4632 PRESSURE: 3150700 -10702.4 -210.943 -107.635 -210.943 -11086.1 31.3154 -105.467 48.3886 -13473.8 GPRESSURE: 3150700 1186.41 -310.685 -175.204 -161.937 953.419 -138.846 -199.868 -212.321 -1113.09 PRESSAVG: 3150700 744.102 -113.069 35.3123 -113.069 641.987 66.3219 34.998 84.4663 -1421.73 GPRESSAVG: 3150700 748.353 -104.449 34.3225 -119.58 638.386 47.568 41.784 83.9639 -1419.51 ENERGY: 3150700 6330.3634 12299.9371 5031.0344 265.5254 -113659.3241 1448.3657 2.5361 0.0000 35271.4304 -53010.1315 309.0263 -88281.5619 -52821.8280 309.3215 -11754.1076 342.2460 456241.0446 -11.8801 -10.9244 SMD 3150800 -22.2487 -6.55344 -24.9989 0 0 -78.5909 PRESSURE: 3150800 -11996.7 -123.979 393.551 -123.979 -11669.3 -142.982 403.265 -134.401 -14124.5 GPRESSURE: 3150800 486.385 -106.555 223.665 -213.983 619.648 -190.668 321.22 -231.733 -1824.31 PRESSAVG: 3150800 784.854 -195.481 73.5282 -195.481 582.859 84.9353 81.2689 98.3307 -1392.91 GPRESSAVG: 3150800 790.281 -176.308 71.3497 -196.154 587.152 84.6646 77.0633 96.6434 -1393.7 ENERGY: 3150800 6374.0157 12256.7488 4955.6644 244.7837 -113370.3196 1319.0665 3.6932 0.0000 35194.3837 -53021.9636 308.3513 -88216.3473 -52834.8908 309.1676 -12596.8660 -239.4270 457179.6924 -8.3999 -5.4238 SMD 3150900 -21.8652 -6.25339 -25.5241 0 0 -42.1657 PRESSURE: 3150900 -11525.6 26.2266 168.627 26.2266 -11136.1 290.496 180.846 300.208 -13583.2 GPRESSURE: 3150900 995.711 108.873 83.5669 -180.053 757.009 55.9183 118.131 163.78 -1298.91 PRESSAVG: 3150900 801.736 -141.128 99.6479 -141.128 705.239 52.05 110.04 59.6065 -1429.9 GPRESSAVG: 3150900 799.313 -151.62 102.025 -129.934 704.372 67.2531 110.806 55.7582 -1430.01 ENERGY: 3150900 6339.0291 12352.8614 5008.6598 260.0317 -113628.8018 1437.2649 3.7167 0.0000 35230.7527 -52996.4853 308.6699 -88227.2380 -52819.2925 309.4531 -12081.6117 151.2701 456253.7073 25.6905 24.5585 SMD 3151000 -21.7698 -6.46633 -25.5743 0 0 -38.7484 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3151000 -11891.5 -267.471 272.384 -267.471 -11853.8 315.133 268.427 319.651 -13286.8 GPRESSURE: 3151000 416.757 -20.5134 323.793 100.821 509.508 196.365 9.63832 157.221 -995.148 PRESSAVG: 3151000 767.96 -63.1388 111.585 -63.1388 608.015 74.2095 121.34 82.1412 -1322.54 GPRESSAVG: 3151000 775.461 -66.8014 112.083 -55.9841 606.65 73.7034 117.538 97.3445 -1328.87 TIMING: 3151000 CPU: 73310.9, 0.0233606/step Wall: 73310.9, 0.0233606/step, 18.4873 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3151000 6370.6190 12282.0019 5029.4606 253.4353 -113534.3082 1299.6905 1.6913 0.0000 35189.2475 -53108.1621 308.3063 -88297.4096 -52920.4237 308.7849 -12344.0129 -22.9611 456198.2760 17.8125 17.7476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3151000 WRITING COORDINATES TO DCD FILE AT STEP 3151000 WRITING COORDINATES TO RESTART FILE AT STEP 3151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3151000 FINISHED WRITING RESTART VELOCITIES SMD 3151100 -21.9712 -6.50397 -25.3978 0 0 -51.0826 PRESSURE: 3151100 -11067.6 -462.322 -181.15 -462.322 -11033.6 334.475 -173.782 327.546 -13276.4 GPRESSURE: 3151100 1220.62 -248.685 -248.97 -391.8 1331.35 216.584 -257.053 196.983 -1356.32 PRESSAVG: 3151100 683.216 -79.1322 45.8796 -79.1322 621.624 185.372 45.7605 181.538 -1325.98 GPRESSAVG: 3151100 675.336 -73.7719 42.5988 -90.2427 620.91 175.29 42.0717 169.023 -1327.42 ENERGY: 3151100 6356.6771 12261.3467 5058.1687 246.6913 -113177.7763 1194.1948 1.9433 0.0000 35002.2295 -53056.5248 306.6678 -88058.7543 -52867.1460 309.1786 -11792.5181 398.5506 456230.7380 -7.0458 -10.3923 SMD 3151200 -22.0929 -6.55767 -25.2385 0 0 -62.2202 PRESSURE: 3151200 -11405.6 24.4174 145.501 24.4174 -11240.9 341.872 152.042 333.365 -13035.1 GPRESSURE: 3151200 1001.56 78.3649 133.599 4.58466 909.544 145.693 147.273 286.768 -1110.19 PRESSAVG: 3151200 664.577 -64.627 114.347 -64.627 645.307 168.993 122.945 160.693 -1335.17 GPRESSAVG: 3151200 653.598 -68.9245 114.628 -59.8606 638.176 181.831 131.689 162.636 -1334.47 ENERGY: 3151200 6356.6198 12180.8115 5024.3747 248.8958 -113723.2606 1596.3848 2.8009 0.0000 35213.6269 -53099.7460 308.5199 -88313.3730 -52916.0497 308.8098 -11893.8703 266.9698 455836.8981 -8.4273 -14.2317 SMD 3151300 -21.9751 -6.45124 -25.4046 0 0 -50.7448 PRESSURE: 3151300 -11651.6 -155.268 282.849 -155.268 -11582.7 438.63 290.84 439.446 -13187.4 GPRESSURE: 3151300 732.386 -130.281 33.8337 -79.725 491.116 251.471 206.066 222.316 -1301.13 PRESSAVG: 3151300 668.545 -70.9062 205.027 -70.9062 675.388 143.651 217.195 134.974 -1351.5 GPRESSAVG: 3151300 671.143 -72.8265 213.886 -87.3948 683.528 133.169 216.81 135.376 -1347.91 ENERGY: 3151300 6387.4526 12348.9454 5048.4316 257.3569 -113301.6940 1146.9823 1.6602 0.0000 35072.4142 -53038.4509 307.2827 -88110.8651 -52863.4395 307.9933 -12140.5799 -25.8762 456875.7184 -2.5236 2.2520 SMD 3151400 -22.0146 -6.13511 -25.3436 0 0 -55.0582 PRESSURE: 3151400 -11097.9 -246.71 402.365 -246.71 -11757.1 148.952 419.23 148.132 -13135.2 GPRESSURE: 3151400 998.442 -134.073 327.43 -150.133 199.24 102.231 160.05 -70.9524 -1310.33 PRESSAVG: 3151400 740.965 -69.8266 170.754 -69.8266 592.28 123.519 184.285 124.656 -1287.94 GPRESSAVG: 3151400 743.728 -78.7002 167.1 -54.5768 586.988 120.002 183.158 121.205 -1279.47 ENERGY: 3151400 6292.0312 12277.2380 5003.9761 254.4111 -113185.8069 1146.3730 3.2509 0.0000 35227.6468 -52980.8797 308.6427 -88208.5266 -52788.2383 308.8486 -11996.7182 -37.5482 456748.2606 15.1016 17.0825 SMD 3151500 -21.9917 -6.20775 -25.4121 0 0 -50.3661 PRESSURE: 3151500 -11168.6 -1.54384 392.641 -1.54384 -11422.5 -0.113471 402.313 4.70525 -13412.6 GPRESSURE: 3151500 726.312 -22.4997 357.3 129.483 780.608 -67.3212 547.397 -80.1562 -1162.15 PRESSAVG: 3151500 812.932 -34.4057 77.1285 -34.4057 464.901 144.872 90.2159 148.175 -1305.86 GPRESSAVG: 3151500 810.961 -31.7262 71.4189 -38.0286 472.914 150.44 86.6445 149.986 -1305.3 ENERGY: 3151500 6321.0966 12319.3519 4998.9818 261.2039 -113321.1416 1160.3718 3.2178 0.0000 35312.0327 -52944.8849 309.3821 -88256.9176 -52757.1866 308.6352 -12001.2358 114.9243 456578.9856 -9.3419 -7.1421 SMD 3151600 -21.7478 -6.12861 -25.7345 0 0 -28.0321 PRESSURE: 3151600 -11800.4 -107.938 14.1597 -107.938 -12050.4 480.822 32.2573 478.371 -13953.4 GPRESSURE: 3151600 379.842 -27.7962 172.037 84.4981 291.866 361.977 108.213 458.246 -1434.15 PRESSAVG: 3151600 758.054 -159.154 164.276 -159.154 492.935 131.209 176.063 133.624 -1300.6 GPRESSAVG: 3151600 762.888 -157.574 165.853 -155.38 496.76 130.794 180.42 135.652 -1308.25 ENERGY: 3151600 6377.2565 12201.1686 4967.4055 259.1215 -113202.4385 1096.0182 3.5505 0.0000 35365.9599 -52931.9578 309.8545 -88297.9176 -52741.3785 309.3050 -12601.4214 -254.1475 457028.1781 -16.5381 -16.2008 SMD 3151700 -21.5353 -6.46201 -25.5965 0 0 -37.6897 PRESSURE: 3151700 -11394.7 -51.2591 223.501 -51.2591 -11720.5 390.987 224.949 382.791 -13564 GPRESSURE: 3151700 422.145 85.4836 173.979 -54.4625 491.22 487.855 247.162 369.841 -1643.89 PRESSAVG: 3151700 662.265 -163.398 208.793 -163.398 685.061 209.784 214.566 206.014 -1291.43 GPRESSAVG: 3151700 659.046 -156.857 203.636 -163.94 675.296 207.839 211.353 199.803 -1294.13 ENERGY: 3151700 6338.2303 12187.1946 5054.3617 245.0914 -113454.7914 1202.7820 3.5149 0.0000 35509.7274 -52913.8890 311.1141 -88423.6165 -52724.6736 309.6480 -12226.3881 -243.5069 456460.4445 18.6335 13.4049 SMD 3151800 -21.3633 -6.3131 -25.4615 0 0 -47.1386 PRESSURE: 3151800 -10839 -256.433 480.958 -256.433 -11531 463.908 479.135 455.98 -12903.4 GPRESSURE: 3151800 1081.16 -152.581 237.63 68.472 808.931 267.524 263.941 323.521 -756.597 PRESSAVG: 3151800 658.736 -62.4693 164.946 -62.4693 609.561 236.788 166.636 227.764 -1256.11 GPRESSAVG: 3151800 661.486 -70.1917 172.305 -64.089 610.174 233.103 158.895 227.522 -1260.53 ENERGY: 3151800 6303.8515 12318.1510 5010.7483 260.0150 -113568.6975 1353.7205 2.0464 0.0000 35427.8301 -52892.3347 310.3966 -88320.1648 -52704.8590 309.8485 -11757.8273 377.8308 456339.3166 4.0627 3.7100 SMD 3151900 -21.267 -6.44745 -25.4891 0 0 -45.2956 PRESSURE: 3151900 -11187.3 26.4623 159.251 26.4623 -11818.1 643.233 168.445 637.519 -13725.8 GPRESSURE: 3151900 612.376 155.303 123.695 187.717 464.944 382.622 100.219 244.638 -1487.87 PRESSAVG: 3151900 640.785 -68.4997 169.724 -68.4997 553.216 205.414 172.025 198.624 -1267.35 GPRESSAVG: 3151900 648.169 -65.7871 167.911 -68.0488 557.719 211.615 178.83 209.277 -1262.52 ENERGY: 3151900 6396.7867 12351.8269 4991.3821 258.0497 -113202.7910 1127.8056 1.7924 0.0000 35144.8192 -52930.3283 307.9170 -88075.1475 -52745.3917 309.7818 -12243.7478 -136.8516 456612.2849 -24.4479 -18.8781 SMD 3152000 -21.6139 -6.54224 -25.5799 0 0 -39.0551 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3152000 -11477.3 -408.76 258.977 -408.76 -11382.3 212.266 274.422 213.032 -13884.9 GPRESSURE: 3152000 608.229 -7.34518 147.915 -112.142 766.501 132.202 276.269 137.569 -1478.9 PRESSAVG: 3152000 727.25 -8.65214 106.969 -8.65214 495.003 302.698 118.758 299.456 -1217.95 GPRESSAVG: 3152000 722.838 -8.51146 102.858 -11.5266 493.052 302.163 123.694 294.644 -1215.76 TIMING: 3152000 CPU: 73334.4, 0.0234249/step Wall: 73334.4, 0.0234249/step, 18.5317 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3152000 6297.5365 12324.5010 4971.2804 234.4204 -112846.5186 933.0897 2.5946 0.0000 35102.4173 -52980.6787 307.5455 -88083.0960 -52795.3303 308.5768 -12248.1742 -34.7232 457822.2136 1.4355 0.0429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3152000 WRITING COORDINATES TO DCD FILE AT STEP 3152000 WRITING COORDINATES TO RESTART FILE AT STEP 3152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3152000 FINISHED WRITING RESTART VELOCITIES SMD 3152100 -21.8605 -6.37418 -25.7484 0 0 -27.4195 PRESSURE: 3152100 -11838.9 -290.804 442.039 -290.804 -11753.7 130.046 445.016 131.315 -14434.7 GPRESSURE: 3152100 462.508 -50.735 351.823 -137.003 596.208 -16.6929 311.09 110.533 -1841.93 PRESSAVG: 3152100 807.513 -86.3474 148.162 -86.3474 576.97 235.171 152.683 236.763 -1388.19 GPRESSAVG: 3152100 807.415 -92.862 156.4 -82.2946 574.593 238.223 150.144 232.462 -1382.68 ENERGY: 3152100 6472.7541 12182.4957 5031.0709 250.9838 -113303.2270 1249.7868 1.2991 0.0000 35174.5630 -52940.2737 308.1776 -88114.8366 -52760.4523 309.0845 -12675.7466 -261.0717 457141.8132 -1.2363 -0.2240 SMD 3152200 -22.1667 -6.28427 -25.6302 0 0 -35.6949 PRESSURE: 3152200 -11230.6 -90.6313 78.655 -90.6313 -11495.6 549.793 77.9596 543.708 -13266.2 GPRESSURE: 3152200 1132.87 83.1189 175.354 -241.307 984.902 291.38 147.648 204.166 -734.168 PRESSAVG: 3152200 787.838 -96.1132 192.546 -96.1132 539.071 235.034 194.54 233.76 -1313.71 GPRESSAVG: 3152200 789.804 -78.6808 192.313 -109.58 541.2 231.951 190.556 242.185 -1311.3 ENERGY: 3152200 6383.6214 12301.9170 4997.7303 249.4342 -113539.8790 1430.0397 0.3773 0.0000 35285.7477 -52891.0114 309.1518 -88176.7591 -52701.4310 309.0406 -11997.4642 461.2001 455750.4887 4.3999 6.5692 LDB: ============= START OF LOAD BALANCING ============== 73383.4 LDB: ============== END OF LOAD BALANCING =============== 73383.4 SMD 3152300 -22.1993 -5.8701 -25.2286 0 0 -63.6672 PRESSURE: 3152300 -11520.4 75.8537 247.747 75.8537 -11717.6 262.797 262.707 256.821 -13289.8 GPRESSURE: 3152300 883.427 164.454 94.9381 -47.2209 417.995 359.285 279.841 225.999 -1022.56 PRESSAVG: 3152300 589.031 31.9547 169.634 31.9547 705.006 176.565 179.216 167.959 -1294.88 GPRESSAVG: 3152300 586.265 20.6201 167.772 41.5458 705.682 186.989 182.184 167.844 -1310.27 ENERGY: 3152300 6350.5700 12173.4023 5007.7869 266.0607 -113021.3443 1177.5533 1.4996 0.0000 35184.9126 -52859.5589 308.2683 -88044.4715 -52676.8134 309.1389 -12175.9439 92.9543 456275.4614 -0.2813 -6.1083 LDB: ============= START OF LOAD BALANCING ============== 73385.7 LDB: TIME 73385.7 LOAD: AVG 1.55355 MAX 1.59786 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27113 LDB: TIME 73385.7 LOAD: AVG 1.55355 MAX 1.59786 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27113 LDB: ============== END OF LOAD BALANCING =============== 73385.7 SMD 3152400 -22.3303 -5.51718 -24.6144 0 0 -106.415 PRESSURE: 3152400 -11698.2 -24.0571 394.268 -24.0571 -11653.7 -68.6923 412.307 -74.931 -13246.9 GPRESSURE: 3152400 770.31 75.1985 317.283 -37.2815 701.473 -67.7474 361.534 -95.3071 -1064.89 PRESSAVG: 3152400 545.394 -39.4334 225.473 -39.4334 707.333 252.906 242.677 251.183 -1200.47 GPRESSAVG: 3152400 541.255 -32.746 218.03 -38.0403 702.881 247.286 232.589 245.067 -1198.82 ENERGY: 3152400 6299.2291 12300.1038 5030.2797 268.3444 -113380.6545 1113.0970 2.0103 0.0000 35567.6471 -52799.9431 311.6216 -88367.5902 -52610.3750 309.3759 -12199.5815 135.6309 454747.3757 17.4195 15.1063 SMD 3152500 -22.3458 -5.26604 -24.115 0 0 -141.183 PRESSURE: 3152500 -11555.1 176.855 292.404 176.855 -11792.3 131.57 306.455 134.501 -13507.4 GPRESSURE: 3152500 392.004 -8.83235 251.91 74.4158 266.863 5.35512 373.752 183.826 -1693.15 PRESSAVG: 3152500 534.207 48.4494 172.181 48.4494 714.428 176.716 186.453 173.818 -1153.18 GPRESSAVG: 3152500 541.053 37.3907 177.509 47.7629 713.154 175.72 192.003 168.275 -1159.35 ENERGY: 3152500 6388.2997 12384.6318 5042.4787 258.2952 -112814.8395 814.5929 1.2426 0.0000 35231.7630 -52693.5355 308.6788 -87925.2985 -52514.7990 309.8789 -12284.9409 -344.7623 456477.0732 31.8197 31.6185 SMD 3152600 -22.545 -5.6768 -24.3047 0 0 -128.069 PRESSURE: 3152600 -11834.1 -8.22547 638.557 -8.22547 -11964.1 192.214 652.919 188.346 -13340.4 GPRESSURE: 3152600 299.981 -15.6226 490.228 70.1449 76.182 220.54 352.267 230.224 -1589.7 PRESSAVG: 3152600 554.595 -48.5086 205.073 -48.5086 685.357 176.697 215.91 177.331 -1240.34 GPRESSAVG: 3152600 556.267 -33.8903 204.964 -53.7661 680.837 169.016 217.482 180.57 -1241.09 ENERGY: 3152600 6486.5601 12208.7944 5043.0659 226.1033 -112894.0241 887.9334 0.6201 0.0000 35378.7355 -52662.2113 309.9665 -88040.9468 -52475.3190 309.9462 -12379.5271 -404.5111 456461.9841 -0.1306 -1.3282 SMD 3152700 -22.5299 -5.7844 -24.4441 0 0 -118.454 PRESSURE: 3152700 -11410.9 171.042 469.864 171.042 -11718.4 342.677 484.934 332.132 -13111.1 GPRESSURE: 3152700 873.972 -29.1105 285.372 138.418 396.402 278.661 166.87 417.073 -1008.21 PRESSAVG: 3152700 597.747 21.7168 188.124 21.7168 681.85 252.808 202.495 246.34 -1301.97 GPRESSAVG: 3152700 592.571 12.5931 188.96 17.2865 690.164 255.778 193.745 247.118 -1295.32 ENERGY: 3152700 6351.9929 12358.1553 4988.8242 275.8516 -113175.5534 1118.0857 0.8501 0.0000 35354.2027 -52727.5909 309.7515 -88081.7936 -52533.3771 310.0972 -12080.1313 87.3884 456536.9836 -7.4568 -4.1939 SMD 3152800 -22.3161 -5.63311 -24.4123 0 0 -120.733 PRESSURE: 3152800 -11324.5 -100.549 201.165 -100.549 -11264.4 21.1398 216.232 8.45163 -13319.3 GPRESSURE: 3152800 949.977 -126.687 -73.7046 -264.68 819.949 58.137 74.9665 -42.9056 -1149.1 PRESSAVG: 3152800 682.253 18.6038 110.679 18.6038 498.882 253.965 127.767 243.391 -1223.64 GPRESSAVG: 3152800 680.843 19.0506 110.785 19.559 495.594 260.397 129.509 244.396 -1221.65 ENERGY: 3152800 6426.8432 12265.0500 5026.1001 246.6360 -113129.2642 1154.9302 2.3503 0.0000 35168.6696 -52838.6847 308.1260 -88007.3544 -52655.0785 309.9793 -11969.3902 206.9404 455529.8296 -14.1688 -15.0725 SMD 3152900 -22.3558 -5.6924 -24.5327 0 0 -112.441 PRESSURE: 3152900 -11409.5 -45.6524 91.0548 -45.6524 -11046 -135.656 104.72 -151.466 -13109.7 GPRESSURE: 3152900 784.691 -98.3007 -66.8985 1.877 993.384 -164.776 153.454 -101.162 -947.342 PRESSAVG: 3152900 746.703 -20.6819 143.136 -20.6819 573.103 93.7763 160.253 75.6522 -1278.11 GPRESSAVG: 3152900 751.851 -21.0455 144.387 -9.13557 577.912 87.5644 174.576 81.3261 -1279.2 ENERGY: 3152900 6359.5678 12320.2207 5029.9336 250.3819 -113364.1039 1218.0108 2.4878 0.0000 35360.3481 -52823.1531 309.8054 -88183.5012 -52634.8289 309.4665 -11855.0715 276.9112 455674.7863 13.9004 16.8534 SMD 3153000 -21.8017 -5.70791 -24.5539 0 0 -111.036 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3153000 -11780.8 144.893 460.564 144.893 -12286.1 116.365 482.339 102.199 -13277.5 GPRESSURE: 3153000 430.944 -27.6704 0.972164 -19.3262 82.4209 178.036 270.023 136.784 -1420.2 PRESSAVG: 3153000 666.51 -3.13519 136.556 -3.13519 517.397 182.384 155.332 172.023 -1208.92 GPRESSAVG: 3153000 667.368 -6.67471 134.214 -8.7818 518.686 181.813 148.068 159.785 -1209.4 TIMING: 3153000 CPU: 73357.6, 0.0232645/step Wall: 73357.6, 0.0232645/step, 18.3984 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3153000 6401.8693 12282.2107 5082.9860 283.0620 -112837.0535 805.6659 3.4019 0.0000 35131.1842 -52846.6734 307.7976 -87977.8576 -52659.1323 309.5977 -12448.1282 -302.2788 457245.8255 -8.3365 -7.7814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3153000 WRITING COORDINATES TO DCD FILE AT STEP 3153000 WRITING COORDINATES TO RESTART FILE AT STEP 3153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3153000 FINISHED WRITING RESTART VELOCITIES SMD 3153100 -21.7515 -5.75508 -24.6881 0 0 -101.777 PRESSURE: 3153100 -11597.1 99.5625 211.123 99.5625 -12039.1 240.42 235.601 227.077 -13540.1 GPRESSURE: 3153100 713.722 86.7161 84.1817 -58.7499 329.352 164.812 100.594 168.546 -1572.22 PRESSAVG: 3153100 729.523 -24.0789 205.893 -24.0789 533.901 125.78 230.645 111.3 -1205.2 GPRESSAVG: 3153100 724.231 -23.2183 201.474 -24.4965 529.419 127.89 226.255 125.987 -1202.78 ENERGY: 3153100 6456.0619 12262.7478 5030.9097 247.8703 -113127.8704 1006.5631 3.5118 0.0000 35216.1057 -52904.1002 308.5416 -88120.2059 -52715.1024 308.6649 -12392.0886 -176.3819 457022.4768 19.4067 16.9576 SMD 3153200 -22.0282 -5.99204 -24.4509 0 0 -118.33 PRESSURE: 3153200 -11667 299.817 60.5925 299.817 -11812.1 411.467 67.5108 400.284 -13251.8 GPRESSURE: 3153200 644.562 125.488 -13.3543 156.792 469.77 378.148 -91.4716 336.721 -1092.05 PRESSAVG: 3153200 752.243 10.7698 8.15767 10.7698 573.268 148.813 21.5522 135.85 -1356.44 GPRESSAVG: 3153200 749.652 11.1289 4.53289 12.4751 578.053 151.199 22.8035 125.909 -1359.83 ENERGY: 3153200 6463.0739 12260.6986 5007.9610 250.8845 -113099.8121 1083.9732 2.1041 0.0000 35198.0650 -52833.0518 308.3836 -88031.1167 -52655.4754 309.7102 -12243.6400 7.4270 455966.0209 -10.3095 -10.7067 SMD 3153300 -22.1572 -5.99452 -24.2561 0 0 -131.936 PRESSURE: 3153300 -11258.3 165.125 45.8336 165.125 -12095 121.996 44.4749 116.694 -13811.5 GPRESSURE: 3153300 705.098 -44.8888 -318.229 -72.9093 385.587 104.062 -48.941 76.4483 -1589.48 PRESSAVG: 3153300 749.394 118.83 67.2743 118.83 517.135 184.585 73.9546 173.871 -1218.66 GPRESSAVG: 3153300 749.187 120.502 81.3327 118.246 512.241 184.74 76.8681 175.818 -1219.99 ENERGY: 3153300 6342.3888 12145.3111 5019.2890 244.8991 -112921.2987 917.6927 1.2277 0.0000 35360.2333 -52890.2570 309.8044 -88250.4903 -52707.8348 309.6170 -12388.2503 -166.2661 457079.2163 15.9559 13.8134 SMD 3153400 -22.1204 -5.81222 -24.0083 0 0 -149.221 PRESSURE: 3153400 -11774.1 185.907 61.7455 185.907 -12368 43.0928 67.2978 32.1968 -14187.2 GPRESSURE: 3153400 531.283 -107.233 -147.863 115.161 -19.6628 79.1119 26.5232 96.1621 -1647.31 PRESSAVG: 3153400 868.79 20.3754 70.2059 20.3754 480.532 148.776 62.8196 139.151 -1391.78 GPRESSAVG: 3153400 866.18 20.949 70.2705 26.0381 475.473 146.633 54.9287 135.09 -1384.97 ENERGY: 3153400 6382.1943 12193.6948 5082.9117 245.1204 -113199.8472 1050.5449 1.4387 0.0000 35283.7429 -52960.1997 309.1342 -88243.9425 -52779.9624 309.6092 -12776.4494 -378.5640 455838.1029 -14.1534 -14.4378 SMD 3153500 -22.1219 -5.4946 -24.0819 0 0 -144.175 PRESSURE: 3153500 -11105.6 218.033 243.186 218.033 -11871.6 63.8316 271.178 65.6818 -13428.7 GPRESSURE: 3153500 767.003 -10.7694 104.186 54.7212 542.408 22.6284 273.804 -97.8425 -1152.05 PRESSAVG: 3153500 785.311 -56.1362 36.4422 -56.1362 575.625 208.623 54.0209 205.436 -1372.98 GPRESSAVG: 3153500 782.649 -46.3992 35.9412 -56.8577 579.183 212.973 64.9826 207.024 -1375.31 ENERGY: 3153500 6402.4766 12236.6102 5031.7480 254.2938 -113417.4812 1182.5110 2.1415 0.0000 35372.8031 -52934.8970 309.9145 -88307.7001 -52744.3669 308.8264 -12135.3041 52.4518 455323.4130 -4.0139 -4.4926 SMD 3153600 -21.6904 -5.80582 -24.3547 0 0 -125.293 PRESSURE: 3153600 -11495.9 13.1829 -71.8128 13.1829 -12173 291.972 -59.0587 280.102 -14090.4 GPRESSURE: 3153600 319.323 -189.598 -123.325 -184.056 175.66 212.597 -57.2076 162.184 -1788.64 PRESSAVG: 3153600 867.991 1.22079 59.1631 1.22079 611.591 82.652 78.3101 78.6327 -1440.72 GPRESSAVG: 3153600 876.492 -18.5501 54.6739 -2.88939 609.054 82.5586 85.5477 91.1984 -1443.45 ENERGY: 3153600 6419.2198 12067.3595 5043.5181 258.5071 -113086.6442 1087.5407 0.8613 0.0000 35249.7243 -52959.9134 308.8362 -88209.6377 -52776.4145 310.0697 -12586.4504 -431.2195 454879.2371 12.9548 14.0338 SMD 3153700 -21.3655 -5.85305 -24.5777 0 0 -109.866 PRESSURE: 3153700 -10429.4 -48.6058 72.5731 -48.6058 -11245.9 225.873 82.0255 209.915 -13493.1 GPRESSURE: 3153700 1219.2 116.256 57.7734 121.816 1147.77 148.792 -30.6274 214.01 -1087.67 PRESSAVG: 3153700 830.714 -47.6497 147.257 -47.6497 635.662 136.452 157.275 124.503 -1439.28 GPRESSAVG: 3153700 825.569 -39.559 142.423 -45.0119 634.286 133.515 139.39 116.116 -1431.53 ENERGY: 3153700 6433.1077 12225.8488 5070.0447 240.9457 -113437.9419 1274.2674 0.9120 0.0000 35228.7015 -52964.1141 308.6520 -88192.8155 -52784.1846 308.7224 -11722.7979 426.4369 454780.4644 9.0304 9.4422 SMD 3153800 -21.5883 -5.83208 -24.6497 0 0 -104.936 PRESSURE: 3153800 -10841.1 -30.6141 150.094 -30.6141 -12072 239.852 171.426 226.782 -13898.8 GPRESSURE: 3153800 970.006 220.483 143.712 13.0157 134.512 231.192 175.387 192.369 -2134.56 PRESSAVG: 3153800 837.341 25.9435 128.968 25.9435 527.247 162.257 142.218 145.045 -1358 GPRESSAVG: 3153800 839.307 39.3503 140.145 19.2374 531.411 157.965 142.854 143.497 -1365.96 ENERGY: 3153800 6372.4536 12166.7472 5093.3482 237.4577 -113124.5446 1062.8185 1.9581 0.0000 35226.6826 -52963.0786 308.6343 -88189.7613 -52788.2840 308.5361 -12270.6434 -343.3484 455598.2664 2.1944 1.5853 SMD 3153900 -21.5253 -5.84842 -24.2375 0 0 -133.645 PRESSURE: 3153900 -10797.6 -159.636 143.379 -159.636 -10910.6 149.566 165.797 144.833 -12524.3 GPRESSURE: 3153900 1157.54 -154.161 86.3036 -158.862 1024.05 250.142 52.6815 349.726 -713.732 PRESSAVG: 3153900 771.363 -69.028 138.836 -69.028 559.28 195.68 158.172 190.348 -1418.11 GPRESSAVG: 3153900 784.057 -90.3628 136.066 -60.9219 549.844 197.779 160.813 184.415 -1417.28 ENERGY: 3153900 6347.3166 12219.5380 5111.2213 241.5403 -113452.3176 1419.4089 1.6565 0.0000 35104.5294 -53007.1065 307.5641 -88111.6359 -52821.8731 309.4106 -11410.8342 489.2840 454945.3053 -29.1556 -27.7938 SMD 3154000 -21.5752 -5.93061 -24.7726 0 0 -96.5348 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3154000 -11458.4 -387.194 117.432 -387.194 -11639 86.9052 154.365 86.0899 -13767 GPRESSURE: 3154000 687.783 -251.648 -194.76 -402.434 480.833 -56.6611 -156.875 308.701 -1376.89 PRESSAVG: 3154000 785.054 4.24229 112.673 4.24229 559.362 132.012 145.353 129.813 -1346.05 GPRESSAVG: 3154000 780.588 9.00319 105.188 -6.96267 573.036 130.301 159.553 134.229 -1345.16 TIMING: 3154000 CPU: 73380.9, 0.0233105/step Wall: 73380.9, 0.0233105/step, 18.4282 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3154000 6404.0476 12235.6413 5073.4969 252.1812 -113352.0497 1162.5113 2.5833 0.0000 35178.9114 -53042.6765 308.2157 -88221.5880 -52866.7228 308.8022 -12288.1481 -69.4239 456470.0618 -0.5446 2.8218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3154000 WRITING COORDINATES TO DCD FILE AT STEP 3154000 WRITING COORDINATES TO RESTART FILE AT STEP 3154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3154000 FINISHED WRITING RESTART VELOCITIES SMD 3154100 -21.6376 -6.29687 -24.9364 0 0 -85.2255 PRESSURE: 3154100 -11224.5 -23.0002 11.6426 -23.0002 -11696.4 385.972 36.4805 375.834 -12685 GPRESSURE: 3154100 955.199 -58.0303 -73.4558 43.9427 648.136 132.928 -83.3176 344.885 -582.026 PRESSAVG: 3154100 699.518 38.6332 137.13 38.6332 588.839 120.891 168.613 115.619 -1250.47 GPRESSAVG: 3154100 706.625 39.5045 146.23 37.2839 586.532 119.486 161.694 104.929 -1251.26 ENERGY: 3154100 6236.3652 12362.5030 4993.9578 237.6790 -113390.6533 1348.6794 0.9732 0.0000 35168.7769 -53041.7188 308.1270 -88210.4958 -52857.8167 308.7458 -11868.6426 340.4364 456175.1753 12.6303 13.9649 SMD 3154200 -21.6953 -6.30535 -25.3107 0 0 -59.2894 PRESSURE: 3154200 -12213.6 -200.127 60.9672 -200.127 -12020.6 221.987 79.5317 219.087 -14520.2 GPRESSURE: 3154200 241.497 -152.78 -120.724 -183.298 423.508 34.8343 -14.4542 128.426 -1959.12 PRESSAVG: 3154200 718.311 -34.9613 195.451 -34.9613 558.33 14.7457 217.538 9.66387 -1260.45 GPRESSAVG: 3154200 714.958 -40.001 184.918 -28.0832 554.92 12.4155 215.824 20.1707 -1249.36 ENERGY: 3154200 6323.0184 12229.3302 4960.0918 247.5693 -113343.8994 1274.3027 1.9706 0.0000 35224.3498 -53083.2667 308.6138 -88307.6165 -52888.2126 308.2910 -12918.1458 -431.3731 456315.4818 5.3976 6.8389 SMD 3154300 -21.8792 -6.41832 -25.8883 0 0 -19.2241 PRESSURE: 3154300 -11762.6 318.09 206.992 318.09 -11420.9 276.04 218.942 268.38 -14068.4 GPRESSURE: 3154300 725.397 -19.3667 201.739 -18.8415 810.989 261.648 24.4339 264.192 -1757.01 PRESSAVG: 3154300 637.37 19.4382 30.9539 19.4382 762.941 92.2094 49.5916 87.2918 -1235.37 GPRESSAVG: 3154300 632.154 20.7987 31.5795 3.73664 757.933 86.6189 57.2957 97.9409 -1240.45 ENERGY: 3154300 6381.9129 12198.6512 5038.2985 254.2807 -113168.7474 1144.2172 1.4163 0.0000 35101.7734 -53048.1971 307.5399 -88149.9705 -52862.8568 308.7112 -12417.2855 -73.5397 456099.7978 54.9820 49.8786 SMD 3154400 -21.8534 -6.5302 -25.5137 0 0 -45.323 PRESSURE: 3154400 -11243.4 -23.7791 300.683 -23.7791 -11343.7 373.359 315.3 366.464 -12899.2 GPRESSURE: 3154400 990.985 0.0438457 422.049 -200.65 1110.44 189.886 227.416 276.771 -654.997 PRESSAVG: 3154400 613.118 -24.4558 37.9212 -24.4558 616.339 174.224 50.5972 167.296 -1266.11 GPRESSAVG: 3154400 617.772 -17.522 43.2291 -18.6979 616.011 198.083 30.1377 161.4 -1282.36 ENERGY: 3154400 6280.0427 12206.8107 5008.4971 250.5386 -113294.2433 1262.4262 0.6148 0.0000 35230.1296 -53055.1836 308.6645 -88285.3132 -52869.3415 308.7617 -11828.7760 482.1440 455589.2350 -12.2170 -16.1925 SMD 3154500 -22.1156 -6.54012 -25.6837 0 0 -33.5778 PRESSURE: 3154500 -11354.6 -298.753 -174.648 -298.753 -11752.8 0.487787 -152.444 -9.866 -13568.9 GPRESSURE: 3154500 924.11 -67.826 54.8155 -195.18 417.513 88.0069 26.8399 -182.401 -1477.74 PRESSAVG: 3154500 583.952 -102.218 87.4828 -102.218 659.544 101.665 106.341 96.1951 -1294.55 GPRESSAVG: 3154500 577.577 -93.942 89.7905 -92.8571 667.516 94.8093 109.622 89.1256 -1288.64 ENERGY: 3154500 6279.7909 12308.2644 4996.9106 238.9676 -113086.7689 1015.6060 1.1131 0.0000 35240.5242 -53005.5923 308.7556 -88246.1164 -52821.8426 308.5308 -12225.4481 -45.3709 456258.2506 -17.0179 -14.5146 SMD 3154600 -22.0403 -6.47527 -25.714 0 0 -31.5403 PRESSURE: 3154600 -11718.2 -30.822 71.0068 -30.822 -11462.8 79.0497 91.697 74.2662 -14015.1 GPRESSURE: 3154600 193.643 -133.027 -51.1297 -27.5023 614.577 192.147 -64.4566 112.616 -1861.01 PRESSAVG: 3154600 756.524 -4.03318 257.665 -4.03318 584.818 62.6963 278.224 52.7207 -1360.34 GPRESSAVG: 3154600 755.638 -12.8379 252.542 -4.59122 580.892 52.1817 290.149 57.761 -1352.21 ENERGY: 3154600 6360.6308 12301.1669 5068.8156 261.5755 -113124.5170 915.5582 1.1781 0.0000 35244.1870 -52971.4049 308.7876 -88215.5919 -52782.8845 308.8052 -12398.6949 -350.9294 456472.1037 -6.3326 -5.2251 SMD 3154700 -22.2645 -6.78293 -26.0323 0 0 -9.49592 PRESSURE: 3154700 -11539.2 -223.199 587.187 -223.199 -11575.7 244.771 593.011 239.329 -13239.8 GPRESSURE: 3154700 583.531 -135.552 302.97 -257.238 574.54 133.447 222.182 256.481 -1080.07 PRESSAVG: 3154700 670.234 68.6543 148.873 68.6543 630.781 96.8211 161.766 94.0125 -1276.77 GPRESSAVG: 3154700 673.191 71.9812 153.194 65.3948 636.496 97.9838 148.979 92.7016 -1289.87 ENERGY: 3154700 6448.6564 12244.7321 5056.2141 248.9344 -113251.9590 1185.7325 0.3414 0.0000 35086.9378 -52980.4103 307.4099 -88067.3481 -52793.9621 308.6279 -12118.2265 26.0014 455687.4033 8.0817 6.6071 SMD 3154800 -22.2848 -6.36649 -25.9156 0 0 -17.6723 PRESSURE: 3154800 -11052 -116.9 156.278 -116.9 -11616.7 57.8658 159.405 47.6849 -13419.4 GPRESSURE: 3154800 920.908 -102.325 -101.102 -32.5284 793.05 83.6118 -10.3876 71.2282 -1341.67 PRESSAVG: 3154800 702.028 -48.0317 61.3399 -48.0317 610.74 199.817 63.0625 191.555 -1319.12 GPRESSAVG: 3154800 698.155 -48.3404 59.917 -44.9235 613.862 198.068 67.4388 196.848 -1312.45 ENERGY: 3154800 6301.3402 12410.5606 5080.4991 247.5887 -113445.5826 1129.0416 0.8162 0.0000 35223.4898 -53052.2464 308.6063 -88275.7362 -52871.6049 308.6928 -12029.3809 124.0968 455669.0144 -2.1159 -0.1459 SMD 3154900 -22.666 -6.08136 -25.6654 0 0 -35.1256 PRESSURE: 3154900 -11259.5 7.34935 119.683 7.34935 -11539.7 -1.49279 122.446 -14.1236 -13710.5 GPRESSURE: 3154900 686.575 2.11939 96.3555 185.891 436.959 97.9069 -227.204 87.2658 -1591.98 PRESSAVG: 3154900 784.424 -78.5144 61.9442 -78.5144 515.668 287.144 63.5402 275.017 -1286.09 GPRESSAVG: 3154900 787.68 -81.478 56.6383 -72.0897 514.489 290.329 68.153 265.617 -1282.41 ENERGY: 3154900 6313.0651 12257.2422 5010.1603 263.6646 -113114.8497 1155.3808 1.6694 0.0000 35107.1631 -53006.5042 307.5871 -88113.6673 -52818.0613 309.4827 -12169.8825 -156.1493 456178.0200 4.6680 6.5863 SMD 3155000 -22.9856 -6.32974 -25.9591 0 0 -14.7887 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3155000 -11597.4 88.4573 407.784 88.4573 -11733.2 103.548 411.558 92.2082 -13855.1 GPRESSURE: 3155000 499.121 -109.509 410.66 34.6843 304.498 145.35 272.996 125.973 -1758.95 PRESSAVG: 3155000 731.182 11.9678 -43.0677 11.9678 554.348 158.445 -41.7153 148.325 -1298.63 GPRESSAVG: 3155000 735.967 16.5036 -38.89 -5.2412 543.037 159.474 -38.8367 149.128 -1300.64 TIMING: 3155000 CPU: 73404.2, 0.0233143/step Wall: 73404.2, 0.0233143/step, 18.4248 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3155000 6391.7043 12142.0081 4996.3439 254.7407 -113170.8784 1129.7021 2.4979 0.0000 35275.2501 -52978.6314 309.0598 -88253.8815 -52797.0713 309.1029 -12395.2491 -318.4450 457631.9212 -4.3661 -7.2129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3155000 WRITING COORDINATES TO DCD FILE AT STEP 3155000 WRITING COORDINATES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART VELOCITIES SMD 3155100 -22.7294 -6.24516 -25.4647 0 0 -49.2122 PRESSURE: 3155100 -11458 -243.915 -134.762 -243.915 -11563.8 177.003 -128.056 166.875 -13106.5 GPRESSURE: 3155100 849.884 -311.745 -20.1276 -218.807 858.628 260.237 -13.6022 234.263 -910.125 PRESSAVG: 3155100 741.261 -113.298 60.9448 -113.298 505.584 61.2861 67.6693 48.0994 -1191.79 GPRESSAVG: 3155100 739.933 -117.518 70.6605 -92.9975 507.999 66.1479 60.5962 55.1685 -1187.22 ENERGY: 3155100 6238.9227 12371.5627 5002.3238 252.2425 -113587.0957 1418.6184 3.0776 0.0000 35242.8093 -53057.5386 308.7756 -88300.3480 -52872.6038 309.4629 -12042.7856 266.1291 455750.7024 18.3510 20.2367 SMD 3155200 -22.3758 -6.05349 -25.6802 0 0 -34.3066 PRESSURE: 3155200 -11502.8 -124.721 -170.225 -124.721 -11893.7 529.102 -156.526 516.971 -12905.1 GPRESSURE: 3155200 693.662 -60.8265 -155.863 63.3664 589.231 589.47 -67.0503 581.288 -912.69 PRESSAVG: 3155200 678.14 -69.0234 19.5727 -69.0234 401.443 142.785 31.0749 131.615 -1126.44 GPRESSAVG: 3155200 679.5 -69.0101 12.7263 -70.8081 405.151 147.514 41.9164 125.028 -1139.35 ENERGY: 3155200 6283.2693 12217.3382 5042.7987 232.6337 -113329.5549 1288.9193 1.9639 0.0000 35298.0221 -52964.6096 309.2593 -88262.6317 -52784.4540 309.4145 -12100.5278 123.4011 456660.5410 -15.6194 -18.2318 SMD 3155300 -22.1437 -6.6771 -26.1759 0 -0 0.0603062 PRESSURE: 3155300 -10999 -24.5614 -25.6596 -24.5614 -12078.3 -26.7812 -18.9481 -34.5126 -13576.5 GPRESSURE: 3155300 767.108 -86.3575 -99.7179 43.263 236.729 93.5329 -110.118 68.9239 -1579.75 PRESSAVG: 3155300 698.552 -76.4645 59.5759 -76.4645 522.251 211.164 70.1278 201.645 -1160.98 GPRESSAVG: 3155300 678.124 -72.2962 62.4258 -78.7691 528.281 200.239 64.909 197.396 -1156.52 ENERGY: 3155300 6404.2030 12132.2332 5028.7105 251.0481 -113480.4946 1390.9408 2.0560 0.0000 35348.6626 -52922.6406 309.7030 -88271.3032 -52737.6534 310.0236 -12217.9176 -191.9699 456591.4601 19.9402 16.6279 SMD 3155400 -22.0975 -7.00456 -26.2963 0 -0 8.35583 PRESSURE: 3155400 -11679.4 -8.12771 57.6218 -8.12771 -11838.5 402.489 59.2372 397.179 -13095.8 GPRESSURE: 3155400 238.552 161.348 117.754 221.48 453.71 176.619 -14.1502 253.07 -1176.89 PRESSAVG: 3155400 713.818 47.4252 61.068 47.4252 500.619 123.247 59.0951 115.675 -1176.26 GPRESSAVG: 3155400 728.775 40.0452 51.1961 45.4447 502.402 121.887 56.9022 124.567 -1176.63 ENERGY: 3155400 6443.1964 12216.9242 5033.1659 254.3276 -113058.7018 1065.0306 1.8259 0.0000 35129.5876 -52914.6435 307.7836 -88044.2312 -52732.0248 309.2965 -12204.5450 -161.5425 456253.2570 12.7260 18.1830 SMD 3155500 -21.8016 -7.23911 -26.3266 0 -0 10.3932 PRESSURE: 3155500 -10967.1 43.1369 86.4868 43.1369 -11263.3 97.2705 84.5349 93.8712 -13335.8 GPRESSURE: 3155500 1005.08 220.665 73.2498 64.7193 800.622 88.0973 125.039 118.289 -1170.55 PRESSAVG: 3155500 787.063 16.8874 106.008 16.8874 458.807 251.484 105.053 245.056 -1234.64 GPRESSAVG: 3155500 787.717 20.2224 107.69 21.8705 445.019 244.328 105.564 244.31 -1224.45 ENERGY: 3155500 6279.2600 12309.7721 5009.3570 241.7299 -113338.5216 1291.5028 1.3376 0.0000 35291.4666 -52914.0956 309.2019 -88205.5622 -52732.1148 309.0424 -11855.4014 211.7191 455929.9956 3.7433 2.7610 SMD 3155600 -21.998 -7.26026 -26.0803 0 0 -6.79005 PRESSURE: 3155600 -11593.9 -165.791 515.606 -165.791 -12030.5 200.54 507.598 193.864 -13362 GPRESSURE: 3155600 253.601 -249.385 275.47 -90.2284 92.6433 8.03242 210.913 25.9829 -1294.32 PRESSAVG: 3155600 821.689 27.3777 146.068 27.3777 436.588 109.667 139.921 105.413 -1243.06 GPRESSAVG: 3155600 820.18 26.2968 149.847 19.7801 437.676 117.962 141.343 106.789 -1247.32 ENERGY: 3155600 6407.1613 12262.1773 5025.8124 265.8165 -113005.6076 1002.9478 3.0230 0.0000 35102.8344 -52935.8349 307.5492 -88038.6693 -52753.0108 309.4965 -12328.7871 -316.0264 456741.0238 5.0724 3.5132 SMD 3155700 -22.113 -6.76485 -26.0576 0 0 -8.43133 PRESSURE: 3155700 -11162.6 71.9533 201.608 71.9533 -11466.9 176.983 201.48 174.489 -13186.1 GPRESSURE: 3155700 974.36 -77.2647 179.113 -9.67615 850.507 41.0411 78.8098 -40.9779 -858.455 PRESSAVG: 3155700 663.51 19.9131 125.385 19.9131 479.083 242.61 118.902 238.276 -1268.25 GPRESSAVG: 3155700 670.483 22.2242 130.07 27.8353 486.612 253.418 117.372 230.462 -1265.03 ENERGY: 3155700 6377.8763 12253.0981 5035.1795 242.8097 -113461.8417 1451.4480 2.8638 0.0000 35162.0559 -52936.5103 308.0681 -88098.5663 -52762.1968 309.0998 -11938.5585 322.1374 456010.6379 -41.8856 -35.9789 SMD 3155800 -22.3892 -6.47253 -25.759 0 0 -29.2494 PRESSURE: 3155800 -11230.9 167.29 33.9507 167.29 -11817 333.828 36.0877 327.804 -13423.9 GPRESSURE: 3155800 826.696 168.856 86.0348 -28.7774 541.408 224.555 59.0284 210.042 -1264.71 PRESSAVG: 3155800 726.698 -1.2354 157.868 -1.2354 638.576 207.46 163.901 202.818 -1360.72 GPRESSAVG: 3155800 727.326 -2.51274 159.741 -15.2682 631.109 200.473 162.872 204.707 -1368.92 ENERGY: 3155800 6345.1015 12263.2575 4976.3723 254.4741 -113209.7766 1184.2242 3.0332 0.0000 35214.9544 -52968.3594 308.5315 -88183.3138 -52781.6180 309.6820 -12157.2686 34.4655 456605.1165 1.5193 -3.4939 SMD 3155900 -23.0418 -6.22267 -25.5516 0 0 -43.7295 PRESSURE: 3155900 -11454.3 -17.1857 -373.445 -17.1857 -12330.2 412.838 -370.223 404.837 -13708.5 GPRESSURE: 3155900 507.126 -134.104 -320.515 -371.472 302.622 216.253 -333.106 215.201 -1459.01 PRESSAVG: 3155900 755.01 11.6066 24.4888 11.6066 549.318 164.005 19.8279 155.57 -1333.25 GPRESSAVG: 3155900 756.596 6.62019 19.9537 19.3122 545.48 156.552 14.7298 161.085 -1335.61 ENERGY: 3155900 6319.1560 12334.7972 5022.3898 235.0813 -112924.9936 948.1881 3.1292 0.0000 35045.4093 -53016.8427 307.0461 -88062.2520 -52831.5650 308.6175 -12497.6851 -216.4210 457228.1408 -9.6419 -11.1764 SMD 3156000 -23.203 -6.13277 -25.2541 0 0 -64.4719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3156000 -11338.2 -51.611 -0.210045 -51.611 -11467.3 431.563 19.403 417.58 -13496.9 GPRESSURE: 3156000 900.901 43.6723 243.717 -160.561 526.309 279.064 177.389 168.96 -1256.52 PRESSAVG: 3156000 665.961 53.4226 50.8443 53.4226 665.721 150.424 67.8192 139.176 -1266.45 GPRESSAVG: 3156000 661.887 55.0907 54.8737 55.1142 672.162 150.105 84.1625 141.51 -1265.71 TIMING: 3156000 CPU: 73427.6, 0.0233861/step Wall: 73427.6, 0.0233861/step, 18.475 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3156000 6377.4818 12259.7673 5051.1163 237.4815 -113236.1996 1193.9908 2.5339 0.0000 35203.3280 -52910.4999 308.4297 -88113.8279 -52726.2579 308.8306 -12100.8055 56.8950 456319.7057 21.7425 22.7805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3156000 WRITING COORDINATES TO DCD FILE AT STEP 3156000 WRITING COORDINATES TO RESTART FILE AT STEP 3156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3156000 FINISHED WRITING RESTART VELOCITIES SMD 3156100 -23.3114 -6.23951 -25.5374 0 0 -44.8567 PRESSURE: 3156100 -11635.9 505.093 119.233 505.093 -11263.8 424.111 134.154 418.679 -13759.3 GPRESSURE: 3156100 554.008 -61.7421 171.175 79.0911 265.875 232.439 63.395 255.282 -1674.83 PRESSAVG: 3156100 650.195 111.004 77.8006 111.004 736.259 52.9181 94.3227 45.0952 -1355.78 GPRESSAVG: 3156100 653.653 113.743 71.9677 109.623 727.509 65.5879 87.3189 37.1814 -1353.41 ENERGY: 3156100 6451.2477 12198.2663 5003.1924 248.0375 -113108.4615 1136.3423 1.1305 0.0000 35172.0307 -52898.2140 308.1555 -88070.2447 -52723.6367 309.1331 -12219.6457 -284.9812 457095.3378 10.2235 9.2518 SMD 3156200 -23.3057 -5.47327 -25.0319 0 0 -80.0501 PRESSURE: 3156200 -10668.4 151.86 -33.726 151.86 -10837.3 627.88 -33.5332 612.054 -12984 GPRESSURE: 3156200 1122.89 48.0633 -9.6185 -166.78 974.069 315.366 7.20292 443.486 -938.178 PRESSAVG: 3156200 693.329 7.81367 74.1137 7.81367 770.811 253.577 80.7133 242.54 -1457.33 GPRESSAVG: 3156200 686.472 13.6313 71.0342 8.56332 778.111 242.812 70.1482 242.399 -1452.68 ENERGY: 3156200 6382.6056 12288.3060 5012.7248 263.2360 -113442.7041 1415.1639 2.5457 0.0000 35181.9606 -52896.1616 308.2425 -88078.1222 -52714.1734 309.4262 -11496.5841 386.2620 456374.1781 2.2704 3.9685 LDB: ============= START OF LOAD BALANCING ============== 73476.7 LDB: ============== END OF LOAD BALANCING =============== 73476.7 SMD 3156300 -22.588 -5.73362 -24.8772 0 0 -90.8674 PRESSURE: 3156300 -11433.5 91.2509 -63.5329 91.2509 -10787.2 358.623 -71.6839 344.581 -13511.3 GPRESSURE: 3156300 492.337 133.321 8.50793 75.072 751.641 238.77 -84.1778 436.807 -1525.93 PRESSAVG: 3156300 728.573 69.3485 -113.376 69.3485 639.123 227.928 -116.874 212.473 -1438.57 GPRESSAVG: 3156300 739.105 67.2712 -103.334 69.621 641.037 223.533 -107.706 217.082 -1439.29 ENERGY: 3156300 6322.1108 12344.5025 4977.3439 237.8695 -113209.4670 1194.4145 1.4885 0.0000 35151.6296 -52980.1078 307.9767 -88131.7374 -52790.8548 309.4152 -11910.6878 -93.9843 456977.4920 -23.6244 -19.7170 LDB: ============= START OF LOAD BALANCING ============== 73479 LDB: TIME 73479 LOAD: AVG 1.54668 MAX 1.61265 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26387 LDB: TIME 73479.1 LOAD: AVG 1.54668 MAX 1.61265 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26387 LDB: ============== END OF LOAD BALANCING =============== 73479.1 SMD 3156400 -22.1973 -6.15884 -24.8065 0 0 -95.8467 PRESSURE: 3156400 -12165.8 5.43602 332.581 5.43602 -11714.4 323.548 327.928 321.215 -13404.2 GPRESSURE: 3156400 160.631 82.1558 179.922 52.44 232.086 315.698 35.0185 166.667 -1522.04 PRESSAVG: 3156400 598.831 1.32476 -78.2752 1.32476 810.916 175.005 -88.5858 165.339 -1380 GPRESSAVG: 3156400 597.695 0.180754 -83.8349 -4.53016 815.251 180.338 -86.0139 162.138 -1383.84 ENERGY: 3156400 6345.3729 12209.9436 5006.7422 241.5429 -113184.4394 1070.9031 0.9765 0.0000 35325.0178 -52983.9404 309.4958 -88308.9582 -52800.0623 308.8926 -12428.1303 -376.4406 457384.6427 9.9153 9.7020 SMD 3156500 -22.134 -6.29084 -25.0572 0 0 -78.4977 PRESSURE: 3156500 -12310.3 -226.667 -30.7535 -226.667 -11972.2 352.908 -31.5859 354.531 -13798.5 GPRESSURE: 3156500 231.753 -143.358 25.0078 -252.455 283.434 256.94 -118.949 199.293 -1778.24 PRESSAVG: 3156500 637.477 -67.2041 135.557 -67.2041 840.659 109.508 129.816 106.725 -1391.16 GPRESSAVG: 3156500 643.377 -58.8842 141.495 -63.123 840.569 117.47 121.484 108.928 -1390.49 ENERGY: 3156500 6431.3123 12249.6554 4960.0941 253.9423 -113136.1399 1036.6559 0.5636 0.0000 35305.4286 -52898.4877 309.3242 -88203.9163 -52717.9716 309.1745 -12693.6752 -421.0180 457022.4117 28.9905 31.1521 SMD 3156600 -22.4709 -5.99943 -25.4759 0 0 -49.473 PRESSURE: 3156600 -11473.8 -9.13651 211.151 -9.13651 -11627.7 566.431 208.176 573.818 -13088.3 GPRESSURE: 3156600 873.027 33.8029 235.644 -28.9776 921.089 281.421 106.7 382.171 -947.411 PRESSAVG: 3156600 608.944 -38.5148 97.8247 -38.5148 619.563 93.2915 95.2035 98.6861 -1329.44 GPRESSAVG: 3156600 600.744 -43.7609 90.3234 -29.4178 623.023 91.9791 100.087 92.1176 -1324.82 ENERGY: 3156600 6374.9592 12345.8356 4998.0529 257.6036 -113216.5833 1242.0329 2.6395 0.0000 35120.9637 -52874.4958 307.7080 -87995.4596 -52693.5740 309.5359 -12063.2698 282.2353 456450.0559 -33.6451 -33.6844 SMD 3156700 -22.8707 -6.2066 -25.6147 0 0 -39.8988 PRESSURE: 3156700 -11261 -353.27 -136.623 -353.27 -11185 142.731 -149.48 143.824 -13685.5 GPRESSURE: 3156700 1165.41 -187.267 -94.3124 -86.5359 1032.86 261.431 -88.4777 234.547 -1276.31 PRESSAVG: 3156700 682.785 -41.1688 34.5705 -41.1688 755.28 13.6945 24.5946 18.9845 -1361.6 GPRESSAVG: 3156700 680.047 -39.7039 42.7751 -49.9514 750.508 13.8323 15.5027 28.8933 -1363.31 ENERGY: 3156700 6397.8518 12448.0879 5034.5289 255.1318 -113385.9705 1298.7021 1.8693 0.0000 35097.6173 -52852.1814 307.5035 -87949.7987 -52669.0264 310.0925 -12043.8218 307.3210 455916.5610 25.4882 22.4156 SMD 3156800 -23.0478 -6.50606 -25.3956 0 0 -55.1945 PRESSURE: 3156800 -12012 -82.645 142.175 -82.645 -11607.1 28.2055 132.686 35.6402 -13730.2 GPRESSURE: 3156800 364.731 -94.0592 278.495 -186.256 583.952 2.57038 38.0643 53.4533 -1452.07 PRESSAVG: 3156800 685.225 -17.4878 42.4499 -17.4878 729.753 119.961 30.9177 124.664 -1404 GPRESSAVG: 3156800 684.147 -28.4679 39.5192 -4.47051 727.036 118.139 43.7013 119.94 -1405.92 ENERGY: 3156800 6296.8066 12350.4008 5056.5832 247.3232 -113074.8678 1032.3034 1.9584 0.0000 35259.1829 -52830.3092 308.9190 -88089.4921 -52642.8223 310.2031 -12449.7977 -167.7968 456616.6807 3.6579 1.7559 SMD 3156900 -23.0526 -6.47411 -25.8788 0 0 -21.6906 PRESSURE: 3156900 -11701.8 -166.131 -24.6822 -166.131 -11073.8 -63.6222 -45.3284 -58.1406 -12927.7 GPRESSURE: 3156900 647.471 -172.106 -38.5183 -333.809 795.972 78.3015 -54.8105 95.4311 -988.024 PRESSAVG: 3156900 647.727 -20.5857 81.3097 -20.5857 536.362 74.4717 65.4392 79.1728 -1058.23 GPRESSAVG: 3156900 651.467 -17.4907 80.4567 -34.0804 532.805 73.3124 60.0272 84.8843 -1065.7 ENERGY: 3156900 6304.4711 12236.0685 5012.2070 240.4424 -113311.7004 1215.3712 2.0451 0.0000 35513.8270 -52787.2681 311.1501 -88301.0951 -52599.8210 309.8112 -11901.0633 151.8066 456957.2791 41.9524 39.5250 SMD 3157000 -23.0701 -6.46816 -26.0098 0 0 -12.6603 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3157000 -11347.7 -153.02 340.109 -153.02 -10913.1 167.14 329.506 167.63 -13400.2 GPRESSURE: 3157000 938.131 -81.3904 350.717 103.293 1249.95 56.9776 182.185 68.9361 -1332.7 PRESSAVG: 3157000 516.712 -4.78991 67.5106 -4.78991 652.843 32.5592 53.6791 35.3002 -1152.35 GPRESSAVG: 3157000 517.964 -7.3937 64.6614 -5.30094 656.422 35.2736 53.2917 34.2218 -1154.22 TIMING: 3157000 CPU: 73451, 0.0233757/step Wall: 73451, 0.0233757/step, 18.4603 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3157000 6381.3188 12285.1829 5010.2198 258.0870 -113373.8238 1320.2582 1.0145 0.0000 35394.4328 -52723.3099 310.1040 -88117.7427 -52539.2791 310.6952 -11887.0162 285.1259 456903.4621 5.7364 6.7213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3157000 WRITING COORDINATES TO DCD FILE AT STEP 3157000 WRITING COORDINATES TO RESTART FILE AT STEP 3157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3157000 FINISHED WRITING RESTART VELOCITIES SMD 3157100 -22.9202 -6.4095 -25.8362 0 0 -24.7911 PRESSURE: 3157100 -11893.6 31.163 -15.2351 31.163 -11450.7 149.607 -29.4655 152.027 -13634.9 GPRESSURE: 3157100 425.421 49.2705 127.645 192.139 387.444 88.9801 -127.045 152.04 -1513.54 PRESSAVG: 3157100 714.41 -37.9914 207.542 -37.9914 583.041 140.693 193.783 142.166 -1347.43 GPRESSAVG: 3157100 707.014 -33.1327 204.743 -48.3598 577.084 144.999 197.471 138.718 -1335.24 ENERGY: 3157100 6426.3439 12236.2964 5020.4465 252.1603 -113210.5719 1251.0106 1.2028 0.0000 35271.1255 -52751.9859 309.0237 -88023.1114 -52567.4531 311.2438 -12326.4096 -233.5573 457174.9298 -16.6584 -17.0485 SMD 3157200 -23.109 -6.3598 -25.2798 0 0 -63.5164 PRESSURE: 3157200 -11229.3 -118.659 -251.762 -118.659 -11233.8 -26.367 -261.095 -22.7698 -12981.3 GPRESSURE: 3157200 763.286 -3.86952 -288.174 172.757 649.775 -179.137 -192.4 147.979 -727.217 PRESSAVG: 3157200 652.97 -81.8707 79.8469 -81.8707 640.165 131.097 68.3179 134.554 -1239.14 GPRESSAVG: 3157200 657.562 -80.0288 82.5702 -74.3352 648.37 125.361 64.2661 133.126 -1250.09 ENERGY: 3157200 6301.4672 12314.7279 4962.0330 260.5192 -113252.3101 1304.8003 1.5702 0.0000 35439.6214 -52667.5709 310.4999 -88107.1922 -52479.5809 309.8057 -11814.8048 228.6147 455614.2948 17.9967 18.6155 SMD 3157300 -23.3686 -6.4669 -25.4019 0 0 -55.1009 PRESSURE: 3157300 -11803.5 168.542 66.7175 168.542 -12286 305.059 57.4959 301.87 -14502.5 GPRESSURE: 3157300 180.698 237.587 -12.7959 -85.0383 -170.461 318.039 -8.72204 304.074 -1983.13 PRESSAVG: 3157300 805.565 6.63951 -21.0457 6.63951 492.682 203.022 -31.3424 202.687 -1266.14 GPRESSAVG: 3157300 805.022 5.439 -16.3154 -5.76381 499.787 198.29 -26.2881 194.997 -1263.85 ENERGY: 3157300 6440.0487 12314.1978 5053.4060 252.5097 -112982.1399 884.8929 2.0550 0.0000 35293.0925 -52741.9374 309.2161 -88035.0299 -52549.1495 310.6443 -12864.0182 -657.6301 456719.5522 10.7028 13.6538 SMD 3157400 -23.3671 -6.53371 -25.5145 0 0 -47.3495 PRESSURE: 3157400 -10830.6 11.079 301.347 11.079 -11166.9 -25.7288 301.081 -33.7353 -13226.1 GPRESSURE: 3157400 1458.44 154.485 142.968 -240.822 977.87 -61.6156 115.591 16.2551 -738.545 PRESSAVG: 3157400 822.201 -55.6626 78.4393 -55.6626 625.185 125.781 70.5068 120.735 -1374.96 GPRESSAVG: 3157400 817.285 -56.5316 77.6044 -52.2653 626.964 133.178 63.0435 123.681 -1362.42 ENERGY: 3157400 6430.1249 12280.0690 5023.0460 248.9455 -113292.9527 1417.8543 2.4712 0.0000 35069.7234 -52820.7183 307.2591 -87890.4418 -52643.2274 310.4679 -11741.1784 565.9227 454865.0110 24.1403 27.2770 SMD 3157500 -23.1017 -6.80376 -25.5907 0 0 -42.1279 PRESSURE: 3157500 -11623.8 -257.063 327.635 -257.063 -11665.3 385.722 330.163 384.028 -14290.5 GPRESSURE: 3157500 516.499 -123.57 279.541 -164.522 384.063 247.026 312.326 317.097 -1735.44 PRESSAVG: 3157500 743.856 -3.75264 166.217 -3.75264 621.439 112.674 167.79 104.042 -1383.98 GPRESSAVG: 3157500 752.696 -6.25745 156.651 0.910972 612.169 110.961 174.071 94.1309 -1396.78 ENERGY: 3157500 6415.4610 12298.0957 5036.8414 245.9019 -113106.2839 1167.5965 1.1165 0.0000 35219.2799 -52721.9909 308.5694 -87941.2709 -52545.9001 310.1367 -12526.5452 -278.2930 456274.1226 -6.2269 -10.6387 SMD 3157600 -22.6341 -6.58697 -25.5673 0 0 -43.8224 PRESSURE: 3157600 -11190.5 -25.6883 126.536 -25.6883 -11289.5 81.0656 122.209 82.86 -13510.9 GPRESSURE: 3157600 1263.08 -98.3693 35.5745 13.5338 951.732 3.35051 -9.16333 -137.404 -1268.06 PRESSAVG: 3157600 776.059 -56.5292 133.908 -56.5292 700.87 -25.0467 128.575 -22.883 -1466.64 GPRESSAVG: 3157600 784.234 -48.7596 134.136 -52.5371 700.083 -21.8951 136.578 -10.9823 -1466.63 ENERGY: 3157600 6339.5178 12249.1917 5060.3254 240.4523 -113492.5932 1506.4546 1.1291 0.0000 35302.7304 -52792.7919 309.3006 -88095.5223 -52611.5408 309.9634 -11996.9440 315.5859 455925.2471 3.4306 5.8963 SMD 3157700 -22.3797 -6.21436 -25.5243 0 0 -46.8769 PRESSURE: 3157700 -11251.8 -160.339 123.883 -160.339 -11181.3 235.581 123.439 232.8 -13605.9 GPRESSURE: 3157700 1047.93 8.45864 -5.98736 -210.486 1146.13 22.4569 193.805 99.6164 -1153.24 PRESSAVG: 3157700 750.951 -49.6156 134.864 -49.6156 654.359 137.809 134.808 137.596 -1470.85 GPRESSAVG: 3157700 737.446 -54.229 141.184 -50.5355 662.802 127.201 126.269 133.216 -1469.26 ENERGY: 3157700 6414.9832 12273.7333 5025.2522 240.2998 -113462.3753 1486.5813 0.4368 0.0000 35241.3368 -52779.7519 308.7627 -88021.0887 -52596.1744 310.2157 -12013.0047 346.9405 456383.3432 -21.8453 -23.0033 SMD 3157800 -21.8202 -6.22965 -25.1101 0 0 -75.7269 PRESSURE: 3157800 -12137.7 -272.647 498.262 -272.647 -11576 723.108 511.28 716.903 -14173.8 GPRESSURE: 3157800 511.835 -316.09 290.524 -247.274 726.022 537.279 421.832 372.809 -1804.9 PRESSAVG: 3157800 797.768 30.2813 144.734 30.2813 751.035 71.6122 149.507 70.1759 -1552.82 GPRESSAVG: 3157800 795.887 24.5597 144.607 33.9494 743.651 71.612 155.367 79.3779 -1543.71 ENERGY: 3157800 6498.0020 12298.6288 5063.3172 235.0673 -113243.0800 1173.2190 1.1987 0.0000 35225.8491 -52747.7979 308.6270 -87973.6470 -52570.7529 310.1021 -12629.1921 -189.0127 456395.7704 -1.3372 -1.3914 SMD 3157900 -21.9915 -6.47193 -25.5135 0 0 -47.7639 PRESSURE: 3157900 -11772.8 47.228 271.924 47.228 -11853.7 156.349 277.873 141.409 -13351.3 GPRESSURE: 3157900 741.211 51.1846 490.394 38.7854 548.188 294.729 434.128 141.759 -1482.73 PRESSAVG: 3157900 740.433 -56.0588 167.362 -56.0588 675.593 223.105 176.41 213.157 -1422.97 GPRESSAVG: 3157900 745.691 -43.1534 167.354 -51.4245 677.307 226.991 169.981 210.245 -1435.14 ENERGY: 3157900 6356.0744 12300.8806 5045.3718 260.4095 -113460.6693 1146.9217 1.1083 0.0000 35594.7415 -52755.1615 311.8590 -88349.9030 -52570.1655 310.6987 -12325.9208 -64.4446 455715.9848 -2.3140 -4.0460 SMD 3158000 -22.2844 -6.74805 -25.8975 0 0 -21.1561 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3158000 -11639.5 -42.3373 41.4588 -42.3373 -11356.7 -11.2983 45.2832 -24.6768 -13721.7 GPRESSURE: 3158000 586.524 -67.7418 186.384 -29.0506 677.85 208.183 236.927 97.1045 -1471.15 PRESSAVG: 3158000 823.083 63.0316 25.7113 63.0316 655.353 128.186 30.0034 110.286 -1520.18 GPRESSAVG: 3158000 823.067 55.431 28.5551 58.0734 654.395 132.766 37.9957 122.32 -1510.01 TIMING: 3158000 CPU: 73474.5, 0.0234657/step Wall: 73474.5, 0.0234657/step, 18.5249 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3158000 6365.2627 12283.9127 5020.5826 247.6743 -113203.4562 1252.3024 0.8895 0.0000 35276.9097 -52755.9223 309.0743 -88032.8321 -52573.4033 310.1476 -12239.3195 -68.9246 456224.6768 -13.9138 -10.8487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3158000 WRITING COORDINATES TO DCD FILE AT STEP 3158000 WRITING COORDINATES TO RESTART FILE AT STEP 3158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3158000 FINISHED WRITING RESTART VELOCITIES SMD 3158100 -22.5022 -6.58337 -25.6216 0 0 -40.3965 PRESSURE: 3158100 -11416.9 -268.08 259.096 -268.08 -11271.7 -8.32895 255.349 -26.8692 -13347.6 GPRESSURE: 3158100 1006.48 -127.056 223.839 -218.059 926.058 83.2702 207.504 40.7028 -916.81 PRESSAVG: 3158100 826.318 -51.9206 73.4887 -51.9206 645.443 47.0799 72.5084 29.1853 -1463.94 GPRESSAVG: 3158100 825.274 -60.7842 73.3604 -54.4719 648.524 46.712 71.1753 25.1136 -1458.78 ENERGY: 3158100 6336.8687 12278.1158 5070.9752 254.2419 -113728.9316 1549.7186 2.4567 0.0000 35468.5982 -52767.9567 310.7538 -88236.5549 -52579.8614 310.1957 -12012.0739 338.5774 455089.1392 2.6068 5.0054 SMD 3158200 -22.7105 -6.63982 -25.6409 0 0 -39.1243 PRESSURE: 3158200 -11489.1 40.4986 -39.5114 40.4986 -11448.3 339.476 -36.8091 320.948 -13440.5 GPRESSURE: 3158200 1026.64 54.423 2.09199 -214.057 701.849 300.013 27.904 216.114 -1099.29 PRESSAVG: 3158200 881.055 -73.1509 106.863 -73.1509 663.244 167.724 106.899 150.624 -1503.43 GPRESSAVG: 3158200 879.856 -55.7749 105.147 -84.2715 664.297 166.111 101.508 139.148 -1506.87 ENERGY: 3158200 6375.0694 12308.7745 5022.8196 260.5218 -113412.7456 1217.1353 2.9379 0.0000 35427.8608 -52797.6263 310.3969 -88225.4871 -52610.3602 310.8446 -12125.9713 209.7334 455993.2034 13.6227 12.4271 SMD 3158300 -23.0164 -6.63886 -25.8969 0 0 -21.4098 PRESSURE: 3158300 -12072.3 90.6874 108.086 90.6874 -11802.9 491.14 110.964 463.666 -13728.1 GPRESSURE: 3158300 473.839 -98.1107 106.649 6.39771 502.854 615.926 141.77 453.734 -1608.58 PRESSAVG: 3158300 749.917 -27.8894 78.0443 -27.8894 668.341 100.597 77.7115 78.0759 -1432.94 GPRESSAVG: 3158300 748.444 -37.7347 77.1484 -6.13337 659.643 110.951 85.3573 78.7154 -1433.69 ENERGY: 3158300 6395.2415 12391.1992 5010.4194 231.5966 -113292.6853 1194.1737 4.0182 0.0000 35285.2301 -52780.8066 309.1472 -88066.0368 -52601.7401 310.7896 -12534.4140 -210.6281 456701.1893 -4.8941 -8.5326 SMD 3158400 -23.2073 -6.86689 -26.0233 0 0 -12.6952 PRESSURE: 3158400 -11842.5 354.629 50.0487 354.629 -11802.6 19.5951 53.0035 -3.52246 -13663.3 GPRESSURE: 3158400 335.69 -67.2193 -108.349 52.8106 435.513 34.2793 118.751 87.6511 -1394.05 PRESSAVG: 3158400 809.406 -36.7815 44.0089 -36.7815 638.979 274.457 45.0823 247.068 -1434.69 GPRESSAVG: 3158400 807.669 -36.9048 40.9629 -38.4928 647.899 262.777 43.2394 237.176 -1444.5 ENERGY: 3158400 6307.4239 12307.9977 5023.8861 248.1909 -113131.4474 1097.5922 2.9435 0.0000 35469.7510 -52673.6622 310.7639 -88143.4132 -52485.6151 310.7421 -12436.1137 -207.6144 457322.9500 4.5658 3.6908 SMD 3158500 -23.3112 -6.52381 -25.4253 0 0 -54.3134 PRESSURE: 3158500 -11092.7 187.239 -93.8852 187.239 -11084 332.227 -101.507 316.537 -13893.5 GPRESSURE: 3158500 970.043 -36.2673 -123.76 140.639 802.126 232.84 -19.735 349.17 -1578.03 PRESSAVG: 3158500 828.16 55.1904 35.5072 55.1904 590.906 130.778 35.6261 110.321 -1408.73 GPRESSAVG: 3158500 827.868 62.4328 28.822 47.0159 587.313 134.313 32.385 117.995 -1406.36 ENERGY: 3158500 6415.8590 12349.4382 5049.2503 265.9270 -113213.2398 1153.5380 2.2423 0.0000 35297.4390 -52679.5459 309.2542 -87976.9849 -52492.0836 310.6177 -12023.4119 64.7117 455898.3568 3.4443 2.9401 SMD 3158600 -23.2673 -6.25803 -25.1553 0 0 -73.1393 PRESSURE: 3158600 -11223.7 -36.5747 313.869 -36.5747 -11506 -271.693 298.137 -288.611 -13309.7 GPRESSURE: 3158600 777.935 -140.257 90.2964 -72.3859 589.17 -49.8524 331.328 -170.479 -1324.99 PRESSAVG: 3158600 720.003 -33.2234 156.659 -33.2234 505.251 69.1574 146.632 50.6792 -1369.33 GPRESSAVG: 3158600 728.478 -35.9332 170.141 -35.827 500.906 78.0863 141.672 51.7568 -1363.66 ENERGY: 3158600 6349.7493 12423.4809 4992.7930 256.3196 -113119.0576 1156.1129 1.7176 0.0000 35272.8365 -52666.0477 309.0387 -87938.8842 -52480.3217 309.8594 -12013.1648 14.0382 455788.4575 -48.0261 -44.7571 SMD 3158700 -22.7856 -6.19191 -25.2554 0 0 -66.2561 PRESSURE: 3158700 -11355.2 -152.336 297.053 -152.336 -11674.3 159.882 278.038 133.774 -13798 GPRESSURE: 3158700 929.611 -112.581 326.656 -113.696 336.685 42.4091 301.177 -77.4864 -1893.63 PRESSAVG: 3158700 750.711 11.6793 28.6508 11.6793 588.886 129.792 11.5574 110.49 -1291.91 GPRESSAVG: 3158700 753.582 1.83048 14.1322 16.0993 589.52 124.659 14.5196 106.682 -1289.87 ENERGY: 3158700 6422.8870 12241.7330 5026.2199 260.9672 -113022.3062 981.6608 2.8685 0.0000 35371.4248 -52714.5450 309.9024 -88085.9698 -52530.1689 310.4528 -12275.8184 -209.1120 455835.2486 15.8948 17.7441 SMD 3158800 -22.9442 -6.15451 -25.1527 0 0 -73.463 PRESSURE: 3158800 -12032.9 -221.656 -20.8593 -221.656 -11792.2 337.106 -48.9507 318.364 -13314.9 GPRESSURE: 3158800 520.941 101.166 172.952 -260.549 398.508 298.713 -22.4301 296.5 -1334.03 PRESSAVG: 3158800 669.875 -68.5827 -21.7869 -68.5827 530.381 127.399 -44.1187 104.241 -1241.27 GPRESSAVG: 3158800 671.018 -58.969 -12.3365 -66.5433 536.917 120.504 -54.3868 113.839 -1252 ENERGY: 3158800 6348.2775 12353.4640 5032.4510 243.8241 -113101.2460 1024.0939 2.2771 0.0000 35447.1774 -52649.6810 310.5661 -88096.8584 -52462.8796 310.1080 -12380.0222 -138.1941 455762.2418 -13.6711 -14.6877 SMD 3158900 -23.2964 -6.18589 -25.278 0 0 -64.8212 PRESSURE: 3158900 -11560.7 -305.576 -35.7438 -305.576 -11579 -17.6899 -65.1732 -43.472 -13344.5 GPRESSURE: 3158900 763.44 -31.6984 -66.8998 -161.976 831.503 34.3131 74.6238 -42.2735 -1475.06 PRESSAVG: 3158900 751.648 -97.447 -11.1292 -97.447 547.226 40.3216 -41.8999 18.2542 -1275.21 GPRESSAVG: 3158900 750.911 -104.584 -9.53592 -90.9714 551.171 48.5334 -32.5547 10.1888 -1272.67 ENERGY: 3158900 6367.2591 12484.2721 4990.0177 227.8836 -113160.9654 1115.0703 3.0107 0.0000 35368.2903 -52605.1615 309.8750 -87973.4518 -52423.2000 311.3121 -12161.3739 39.9611 455796.6668 7.8887 9.8051 SMD 3159000 -23.2766 -6.47207 -25.5617 0 0 -45.181 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3159000 -12219.9 -231.026 267.713 -231.026 -12322.6 -46.284 247.781 -68.3405 -13753.8 GPRESSURE: 3159000 56.9969 9.46699 236.302 34.9814 -91.091 13.8406 -2.85564 66.4506 -1852.41 PRESSAVG: 3159000 770.409 -162.197 7.38302 -162.197 554.633 16.0211 -17.2049 -8.30968 -1322.83 GPRESSAVG: 3159000 764.604 -157.861 2.5656 -174.599 549.08 14.3124 -20.5432 3.83152 -1323.57 TIMING: 3159000 CPU: 73497.9, 0.0234105/step Wall: 73497.9, 0.0234105/step, 18.4748 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3159000 6305.5196 12268.8802 5016.2406 236.8460 -112919.8856 924.3051 3.3743 0.0000 35557.7437 -52606.9762 311.5348 -88164.7199 -52412.5694 310.4069 -12765.4470 -628.8335 457241.8232 0.7376 -3.2935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3159000 WRITING COORDINATES TO DCD FILE AT STEP 3159000 WRITING COORDINATES TO RESTART FILE AT STEP 3159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3159000 FINISHED WRITING RESTART VELOCITIES SMD 3159100 -23.2635 -6.40454 -25.5393 0 0 -46.8105 PRESSURE: 3159100 -11465.3 -523.04 -16.0794 -523.04 -11601.9 -170.02 -19.4452 -198.09 -12879.4 GPRESSURE: 3159100 674.551 -315.109 4.89794 -276.968 815.734 -252.436 0.63829 -185.717 -954.723 PRESSAVG: 3159100 671.994 -138.106 16.4421 -138.106 579.21 21.8352 5.49775 -1.08134 -1409.37 GPRESSAVG: 3159100 673.056 -141.525 23.7051 -134.832 579.098 15.5915 8.88764 4.96917 -1403.84 ENERGY: 3159100 6323.6314 12428.1236 5004.0470 244.1854 -113409.1508 1330.4622 3.3999 0.0000 35454.1838 -52621.1175 310.6275 -88075.3012 -52434.2784 310.9300 -11982.2042 178.5207 454995.4217 -52.7222 -50.5631 SMD 3159200 -23.2143 -6.04591 -24.9584 0 0 -87.2355 PRESSURE: 3159200 -11431.1 -556.653 -437.059 -556.653 -12068 184.194 -429.658 163.853 -14083.3 GPRESSURE: 3159200 734.981 -192.047 -210.285 -412.113 327.543 132.634 -212.962 -63.7757 -1739.35 PRESSAVG: 3159200 801.022 -174.162 31.7669 -174.162 555.158 56.7471 34.0808 30.8014 -1313.17 GPRESSAVG: 3159200 802.488 -173.151 32.5913 -162.76 553.333 65.0645 31.3317 13.3392 -1317.12 ENERGY: 3159200 6394.5093 12220.3801 5060.0170 239.3556 -113327.8386 1146.7072 2.4441 0.0000 35580.6491 -52683.7764 311.7355 -88264.4254 -52501.5338 311.6780 -12527.4571 -225.6079 455965.5255 14.3366 12.8992 SMD 3159300 -22.6419 -5.87316 -24.5962 0 0 -112.474 PRESSURE: 3159300 -11509.1 -124.697 481.556 -124.697 -11510.3 377.795 481.273 356.839 -13692.9 GPRESSURE: 3159300 550.033 68.5988 468.668 31.3431 587.243 361.34 257.077 122.916 -1543.95 PRESSAVG: 3159300 854.567 -106.881 93.7556 -106.881 560.151 77.6886 94.3351 56.058 -1316.33 GPRESSAVG: 3159300 848.615 -107.527 86.6691 -111.634 554.457 75.1331 92.9359 56.3556 -1313.03 ENERGY: 3159300 6373.6843 12367.4865 5008.5874 233.1127 -113073.7722 1063.6803 2.7419 0.0000 35216.2020 -52808.2770 308.5425 -88024.4790 -52625.8159 310.7452 -12237.4084 -135.5574 456163.5191 32.7976 30.0141 SMD 3159400 -22.233 -5.61945 -24.6356 0 0 -109.807 PRESSURE: 3159400 -11033.8 -74.5363 217.875 -74.5363 -11304.8 54.0155 193.054 39.4643 -13028.8 GPRESSURE: 3159400 1140.87 39.9872 59.2689 -0.353537 818.79 91.7959 -2.24521 304.448 -940.987 PRESSAVG: 3159400 746.731 -68.9494 102.57 -68.9494 646.815 138.543 86.839 120.318 -1427.3 GPRESSAVG: 3159400 749.884 -66.9619 103.99 -64.4167 656.912 138.998 84.5982 120.443 -1421.91 ENERGY: 3159400 6419.8798 12291.5069 4984.3810 234.7374 -113760.9315 1558.4181 2.9852 0.0000 35368.5522 -52900.4709 309.8773 -88269.0231 -52710.6213 310.2730 -11789.1371 339.5576 454879.9330 -11.2499 -5.0394 SMD 3159500 -22.4041 -5.56755 -24.4549 0 0 -122.427 PRESSURE: 3159500 -11834.5 -323.132 -183.919 -323.132 -11045.3 41.5089 -193.698 24.8502 -13638.9 GPRESSURE: 3159500 620.344 -133.434 -182.041 -14.2786 839.06 172.367 -140.656 203.919 -1476.74 PRESSAVG: 3159500 723.45 -121.217 64.5449 -121.217 585.354 64.6603 47.6475 52.2495 -1316.81 GPRESSAVG: 3159500 735.121 -122.744 62.5188 -132.355 580.688 71.3587 65.7445 51.1161 -1322.89 ENERGY: 3159500 6346.9233 12276.3246 4973.4547 237.9300 -113330.8492 1232.9790 2.9288 0.0000 35278.3470 -52981.9618 309.0869 -88260.3088 -52793.7126 309.9472 -12172.9016 -5.7792 455815.2486 -2.6691 -2.3592 SMD 3159600 -22.2912 -5.37464 -24.902 0 0 -91.4327 PRESSURE: 3159600 -11908.7 -154.1 461.079 -154.1 -11334 -119.195 464.761 -132.408 -13534.1 GPRESSURE: 3159600 199.548 285.029 207.331 122.722 641.134 64.3684 192.723 -48.6489 -1560.52 PRESSAVG: 3159600 554.585 -2.04204 47.7983 -2.04204 683.696 72.434 42.9494 59.9143 -1230.72 GPRESSAVG: 3159600 540.377 4.16332 42.8742 2.54708 683.753 64.904 33.142 67.0308 -1228.55 ENERGY: 3159600 6408.5275 12426.3825 4966.4811 246.9315 -113182.4535 993.1247 2.2817 0.0000 35111.7957 -53026.9288 307.6277 -88138.7245 -52840.7852 309.2788 -12258.9276 -239.9468 456555.6241 2.5206 -1.4735 SMD 3159700 -22.7449 -5.89936 -25.2241 0 0 -69.1229 PRESSURE: 3159700 -11594.8 119.996 86.6188 119.996 -11632.7 -313.596 87.7376 -327.266 -13432.4 GPRESSURE: 3159700 783.692 87.6664 103.049 19.3568 462.933 -177.801 -138.188 -91.2653 -1160.1 PRESSAVG: 3159700 584.87 15.3475 117.318 15.3475 716.696 18.8074 121.591 4.2243 -1286.05 GPRESSAVG: 3159700 580.267 11.3399 126.989 4.08094 715.319 14.5879 108.173 13.7219 -1289.89 ENERGY: 3159700 6341.7305 12210.6472 5040.7993 255.0590 -113588.8262 1347.4114 1.3680 0.0000 35317.9997 -53073.8111 309.4343 -88391.8108 -52889.6521 309.6065 -12219.9791 28.8427 456280.8464 5.1724 1.8994 SMD 3159800 -22.8039 -5.86367 -25.663 0 0 -38.697 PRESSURE: 3159800 -11436.4 148.086 33.6081 148.086 -11481 129.007 22.4558 117.528 -13309.5 GPRESSURE: 3159800 664.088 96.7209 52.6547 67.5014 705.755 170.27 109.192 49.9797 -1245.5 PRESSAVG: 3159800 619.871 -2.1031 55.1019 -2.1031 734.736 80.1241 48.3528 65.2704 -1358.73 GPRESSAVG: 3159800 625.78 -1.29517 57.8462 1.46781 739.958 88.1844 51.8749 51.9544 -1359.92 ENERGY: 3159800 6390.9040 12301.3114 4983.8190 245.9681 -113360.0432 1022.6828 1.7751 0.0000 35415.5232 -52998.0598 310.2888 -88413.5829 -52809.9345 309.6072 -12075.6215 41.4489 456715.8272 -1.3757 1.9383 SMD 3159900 -22.7246 -6.36828 -25.7267 0 0 -34.3454 PRESSURE: 3159900 -11511 -1.6668 120.612 -1.6668 -11302.6 -219.563 107.165 -228.63 -13758 GPRESSURE: 3159900 669.307 -199.351 79.1863 -129.842 696.574 28.8326 71.6542 -22.0397 -1507.15 PRESSAVG: 3159900 777.499 -39.1235 37.9704 -39.1235 596.428 30.664 20.5288 22.4584 -1350.19 GPRESSAVG: 3159900 779.56 -50.7509 37.2841 -36.4373 583.416 32.6361 30.6744 28.3305 -1345.91 ENERGY: 3159900 6365.5817 12177.2695 5034.8044 243.0745 -113562.4734 1410.2775 1.1782 0.0000 35383.9057 -52946.3817 310.0118 -88330.2874 -52760.4587 309.8963 -12190.5645 -47.0903 456171.8999 7.9116 5.6882 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3160000 -22.8289 -6.35903 -25.6394 0 0 -40.4752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3160000 -11200.2 87.3411 -265.161 87.3411 -11498.2 -40.9434 -273.474 -69.5229 -13332.2 GPRESSURE: 3160000 979.104 37.9358 -227.068 -84.0038 819.247 29.0922 -207.398 -62.4337 -1362.65 PRESSAVG: 3160000 671.742 -31.9452 44.7822 -31.9452 532.01 35.1876 30.6524 14.5086 -1187.01 GPRESSAVG: 3160000 671.622 -27.4419 33.6187 -27.0241 540.453 32.3499 22.8835 12.5942 -1185.9 TIMING: 3160000 CPU: 73521.4, 0.0235577/step Wall: 73521.4, 0.0235577/step, 18.5844 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160000 6326.4159 12381.6617 4972.5484 238.6182 -113247.5304 1109.2503 2.5919 0.0000 35295.3336 -52921.1104 309.2358 -88216.4440 -52728.3143 309.3263 -12010.2228 145.2343 457546.8515 5.5802 8.7249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3160000 WRITING COORDINATES TO DCD FILE AT STEP 3160000 WRITING COORDINATES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART VELOCITIES SMD 3160100 -23.127 -6.32084 -25.7353 0 0 -33.888 PRESSURE: 3160100 -10836.4 20.6695 -180.927 20.6695 -12483.9 -12.6144 -192.874 -36.6287 -13762.4 GPRESSURE: 3160100 1012.22 -23.1777 -19.3119 -60.9553 106.606 71.728 -1.44782 52.204 -1472.54 PRESSAVG: 3160100 821.893 -3.99812 -10.1602 -3.99812 499.849 -36.0136 -20.4011 -60.6495 -1296.11 GPRESSAVG: 3160100 821.482 0.466718 2.8043 -7.95562 510.7 -34.1683 -19.6694 -70.5063 -1294.19 ENERGY: 3160100 6442.8974 12379.8878 5025.4856 240.8006 -113599.1805 1248.0626 2.3374 0.0000 35382.9237 -52876.7854 310.0032 -88259.7091 -52697.4053 309.9545 -12360.9255 -117.9041 456707.9651 8.5457 12.6655 SMD 3160200 -23.0269 -6.31913 -25.5562 0 0 -46.3985 PRESSURE: 3160200 -11453.5 -228.703 -268.277 -228.703 -11813.1 -142.15 -289.089 -150.51 -14042.8 GPRESSURE: 3160200 596.549 -185.852 -179.641 -115.063 354.648 -111.913 -232.888 -48.4264 -1709.56 PRESSAVG: 3160200 772.904 -43.2403 -6.30216 -43.2403 534.244 95.57 -25.4845 81.2435 -1293.94 GPRESSAVG: 3160200 771.828 -38.4487 -11.368 -40.8358 526.555 92.5861 -18.003 88.1306 -1297.64 ENERGY: 3160200 6416.0420 12252.0708 5016.5735 246.4179 -113342.6935 1127.9337 1.6855 0.0000 35456.1120 -52825.8582 310.6444 -88281.9702 -52641.1961 310.5380 -12436.4547 -252.7887 457204.9462 4.4037 0.2482 LDB: ============= START OF LOAD BALANCING ============== 73570.5 LDB: ============== END OF LOAD BALANCING =============== 73570.5 SMD 3160300 -23.1444 -6.34745 -25.1674 0 0 -73.4786 PRESSURE: 3160300 -11127.8 -425.918 -100.474 -425.918 -11323.5 223.772 -113.975 209.835 -13753.1 GPRESSURE: 3160300 1025.92 -105.717 -30.1047 -304.301 794.186 294.377 7.08836 67.4331 -1617.72 PRESSAVG: 3160300 773.501 -38.4207 38.7674 -38.4207 658.474 -12.6322 16.3949 -22.6048 -1393.31 GPRESSAVG: 3160300 781.173 -40.7865 40.1443 -37.6021 654.014 -16.6562 7.13276 -24.3614 -1394.97 ENERGY: 3160300 6404.9308 12313.1195 5072.9899 250.1923 -113370.6500 1261.0658 1.3048 0.0000 35270.1187 -52796.9283 309.0148 -88067.0470 -52613.2790 309.7853 -12068.1128 67.4629 456330.9313 12.8894 13.4067 LDB: ============= START OF LOAD BALANCING ============== 73572.9 LDB: TIME 73572.9 LOAD: AVG 1.54219 MAX 1.58406 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2589 LDB: TIME 73572.9 LOAD: AVG 1.54219 MAX 1.58406 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2589 LDB: ============== END OF LOAD BALANCING =============== 73572.9 SMD 3160400 -23.1562 -6.2185 -24.5597 0 0 -115.775 PRESSURE: 3160400 -11490.1 83.7129 -107.22 83.7129 -11180.5 -200.296 -114.364 -207.934 -13623.5 GPRESSURE: 3160400 669.866 60.9686 112.711 216.01 871.478 46.6376 265.949 -95.4482 -1337.24 PRESSAVG: 3160400 629.481 -75.0364 14.589 -75.0364 590.023 50.7848 4.55049 37.8213 -1376.85 GPRESSAVG: 3160400 625.338 -90.353 20.7051 -80.7692 594.486 59.6319 12.0845 39.5723 -1384.13 ENERGY: 3160400 6356.4572 12223.2433 5064.1583 216.6640 -113291.8663 1290.7821 0.8769 0.0000 35284.3571 -52855.3274 309.1396 -88139.6845 -52665.6991 309.6451 -12098.0422 68.0344 456472.9972 -52.4503 -54.7701 SMD 3160500 -23.4095 -6.20431 -24.343 0 0 -130.896 PRESSURE: 3160500 -11403.7 293.799 -177.402 293.799 -11257.2 140.882 -193.557 138.004 -13414.9 GPRESSURE: 3160500 1030.7 338.863 38.2808 101.548 920.436 354.555 32.9852 430.153 -1045.53 PRESSAVG: 3160500 803.633 -5.1994 65.0841 -5.1994 645.164 -7.93004 55.0862 -8.24388 -1341.61 GPRESSAVG: 3160500 802.95 2.68119 65.2353 -0.675985 641.173 -16.5465 56.1728 -3.07009 -1331.99 ENERGY: 3160500 6428.3683 12269.8917 5020.2220 249.7979 -113476.8162 1279.4133 0.9653 0.0000 35333.4078 -52894.7499 309.5693 -88228.1577 -52710.1441 310.1275 -12025.2837 301.8706 456695.2717 35.7282 37.3791 SMD 3160600 -23.6201 -6.0212 -24.6854 0 0 -107.178 PRESSURE: 3160600 -11294.9 -255.759 80.8415 -255.759 -11915.5 177.479 62.7432 176.392 -13418.2 GPRESSURE: 3160600 971.852 -90.5173 178.307 -105.391 282.051 395.631 85.0132 315.663 -1154.68 PRESSAVG: 3160600 720.114 17.1073 105.531 17.1073 628.611 54.5278 90.8142 52.5317 -1260.52 GPRESSAVG: 3160600 716.859 18.1191 98.8785 20.4846 632.142 57.871 80.1838 48.3207 -1263.87 ENERGY: 3160600 6293.2853 12362.6528 5030.4451 256.9529 -113444.5382 1208.7589 0.8073 0.0000 35290.5284 -53001.1075 309.1937 -88291.6359 -52811.3161 309.2846 -12209.5450 33.0759 456416.8807 29.4034 28.3786 SMD 3160700 -23.7831 -6.3235 -24.5107 0 0 -119.384 PRESSURE: 3160700 -11385.6 -220.39 -115.549 -220.39 -11631.7 -42.4337 -136.17 -45.3507 -13855.6 GPRESSURE: 3160700 686.162 -70.7692 -158.089 -28.4801 420.706 113.619 16.711 108.266 -1748.68 PRESSAVG: 3160700 809.653 6.06052 55.5824 6.06052 440.12 104.133 37.9455 101.497 -1342.34 GPRESSAVG: 3160700 815.152 8.98398 55.9549 2.79614 436.114 105.605 32.3763 99.0943 -1350.37 ENERGY: 3160700 6373.7108 12287.1140 5026.7322 255.8742 -113264.0375 1152.2097 1.5661 0.0000 35136.7567 -53030.0739 307.8464 -88166.8305 -52846.4059 309.2894 -12290.9395 -213.9358 457092.5733 -30.8552 -33.0358 SMD 3160800 -23.7125 -5.94014 -24.4726 0 0 -122.099 PRESSURE: 3160800 -11655.1 205.138 184.586 205.138 -11389.4 177.192 163.522 171.512 -13578.9 GPRESSURE: 3160800 616.426 185.083 183.032 5.38444 757.532 251.931 226.362 144.584 -1307.39 PRESSAVG: 3160800 757.942 3.52744 134.931 3.52744 545.476 31.082 115.841 27.3196 -1296.49 GPRESSAVG: 3160800 754.922 11.0522 142.446 -5.03879 543.994 24.8276 127.278 26.2192 -1288.4 ENERGY: 3160800 6331.1126 12278.6761 5015.2622 247.1362 -113572.4895 1279.3713 1.4170 0.0000 35358.3852 -53061.1288 309.7882 -88419.5140 -52870.3504 308.4954 -12207.7897 22.1886 456465.3728 2.3102 3.5063 SMD 3160900 -23.7659 -5.98068 -24.5566 0 0 -116.338 PRESSURE: 3160900 -11424.4 99.8392 3.24653 99.8392 -12349.2 84.8636 -0.661757 76.9761 -13470.4 GPRESSURE: 3160900 626.374 148.771 116.343 167.301 80.1984 216.532 134.68 152.725 -1623.63 PRESSAVG: 3160900 755.969 -71.2633 150.398 -71.2633 519.252 123.986 137.021 115.622 -1275.15 GPRESSAVG: 3160900 748.322 -75.6703 145.6 -55.847 525.878 137.372 144.678 115.222 -1269.5 ENERGY: 3160900 6399.0672 12322.3359 4998.2016 237.1803 -113294.9616 1189.4434 1.6128 0.0000 35120.4184 -53026.7018 307.7033 -88147.1203 -52836.7875 308.8937 -12414.6788 -305.6866 457393.6736 0.0232 1.5666 SMD 3161000 -23.9991 -5.99023 -24.9727 0 0 -87.4957 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3161000 -11213.1 -295.595 345.181 -295.595 -11635.2 220.795 337.766 206.228 -13078 GPRESSURE: 3161000 975.049 -190.582 219.742 -175.592 649.018 95.5673 139.428 147.064 -965.647 PRESSAVG: 3161000 755.366 -38.4344 68.5581 -38.4344 424.278 123.068 64.9918 115.107 -1214.67 GPRESSAVG: 3161000 768.311 -35.6175 75.9264 -41.1034 421.858 115.5 52.5295 126.133 -1223.93 TIMING: 3161000 CPU: 73545, 0.0235181/step Wall: 73545, 0.0235181/step, 18.5467 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3161000 6345.4048 12261.1730 4999.5215 243.4468 -113503.3417 1446.8718 2.2034 0.0000 35198.5907 -53006.1298 308.3882 -88204.7205 -52823.3377 308.3600 -11975.4321 219.4730 456415.4764 -11.6756 -11.2550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3161000 WRITING COORDINATES TO DCD FILE AT STEP 3161000 WRITING COORDINATES TO RESTART FILE AT STEP 3161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3161000 FINISHED WRITING RESTART VELOCITIES SMD 3161100 -23.7422 -5.85277 -24.8756 0 0 -94.3114 PRESSURE: 3161100 -11300.5 -131.524 506.155 -131.524 -11707.9 22.5864 492.95 5.42881 -13932.1 GPRESSURE: 3161100 597.182 86.7875 344.826 -88.1796 477.482 122.818 312.11 -49.6389 -1412.23 PRESSAVG: 3161100 800.484 23.8047 117.278 23.8047 463.3 46.3158 106.109 31.7887 -1215.05 GPRESSAVG: 3161100 787.598 27.3131 110.421 10.7799 461.778 46.9871 101.824 28.5579 -1211.21 ENERGY: 3161100 6372.3769 12406.5340 5009.3354 257.9961 -113141.9316 1040.9550 1.9160 0.0000 35080.1034 -52972.7147 307.3500 -88052.8181 -52789.7736 308.0510 -12313.5186 -112.5228 457214.9987 16.2460 12.7230 SMD 3161200 -22.9586 -6.14199 -24.4204 0 0 -126.006 PRESSURE: 3161200 -10865.9 280.565 283.077 280.565 -11750.3 148.835 266.451 138.03 -13125.3 GPRESSURE: 3161200 1257.77 24.0027 158.177 224.993 644.796 154.328 210.554 -81.4137 -757.504 PRESSAVG: 3161200 804.177 107.762 117.948 107.762 436.806 70.3795 103.734 59.6002 -1087.69 GPRESSAVG: 3161200 804.107 100.965 117.751 110.737 438.821 64.442 110.38 54.1815 -1088.99 ENERGY: 3161200 6307.2001 12394.9142 4996.6450 250.4379 -113710.0718 1464.4091 2.4482 0.0000 35328.0423 -52965.9749 309.5223 -88294.0172 -52782.1707 309.6976 -11913.8336 381.6886 456555.5410 51.0985 51.3143 SMD 3161300 -23.1329 -6.07632 -24.5385 0 0 -117.87 PRESSURE: 3161300 -11026 264.278 -103.09 264.278 -11624.3 -415.431 -114.79 -421.744 -13410 GPRESSURE: 3161300 1080.38 295.032 -49.6891 136.08 645.499 -242.814 -89.2986 -30.4625 -1215.63 PRESSAVG: 3161300 769.43 18.3672 156.341 18.3672 463.949 7.90931 140.384 -0.232199 -1198.81 GPRESSAVG: 3161300 767.449 18.4256 167.055 21.5952 468.071 3.90973 146.774 1.08103 -1204.61 ENERGY: 3161300 6379.4986 12386.9336 4979.6500 244.0711 -113804.0388 1561.8707 1.4395 0.0000 35212.0175 -53038.5579 308.5058 -88250.5754 -52849.7121 309.7903 -12020.1000 170.0818 456981.8456 11.5227 10.3044 SMD 3161400 -23.1904 -5.988 -24.9164 0 0 -91.686 PRESSURE: 3161400 -11313.3 -5.63982 68.5045 -5.63982 -11167.3 279.675 56.4497 270 -13499.3 GPRESSURE: 3161400 539.102 46.1726 37.9294 19.7083 731.515 233 322.303 152.162 -1443.62 PRESSAVG: 3161400 828.243 -31.835 102.049 -31.835 525.702 195.067 92.5008 187.563 -1348.57 GPRESSAVG: 3161400 825.967 -33.2521 90.7196 -17.7778 525.668 201.941 93.4027 183.024 -1341.53 ENERGY: 3161400 6459.7342 12299.8460 5005.5180 237.4419 -113683.5883 1384.9971 1.4344 0.0000 35238.5728 -53056.0439 308.7385 -88294.6167 -52875.7426 309.3658 -11993.3169 -57.6690 457165.4013 1.7930 3.3700 SMD 3161500 -23.3536 -6.09058 -25.0684 0 0 -81.1911 PRESSURE: 3161500 -10681.9 293.167 21.9414 293.167 -10831 184.97 21.8428 173.026 -12783.1 GPRESSURE: 3161500 1072.87 407.85 108.86 26.6377 727.543 -79.4557 61.5648 -137.016 -1113.08 PRESSAVG: 3161500 744.176 44.0862 95.4779 44.0862 659.874 186.006 89.168 174.452 -1360.95 GPRESSAVG: 3161500 748.594 44.2569 96.6649 26.467 657.767 185.171 89.7865 172.424 -1364.17 ENERGY: 3161500 6316.1846 12433.9631 5003.0502 241.1403 -113423.7169 1321.5632 2.2022 0.0000 35074.2922 -53031.3210 307.2991 -88105.6132 -52849.7013 308.7610 -11432.0038 229.1109 457550.6641 14.3655 14.0642 SMD 3161600 -23.3687 -6.17446 -25 0 0 -86.0174 PRESSURE: 3161600 -11070.2 -150.408 24.7271 -150.408 -11393.8 165.162 13.9554 151.912 -13146.7 GPRESSURE: 3161600 1040.48 29.4103 -80.9548 -122.926 814.525 4.44848 72.0017 69.2762 -1100.91 PRESSAVG: 3161600 815.613 9.55115 105.233 9.55115 554.589 184.035 102.443 172.874 -1346.79 GPRESSAVG: 3161600 823.479 13.0811 112.072 14.9784 557.938 179.665 88.7958 179.007 -1340.88 ENERGY: 3161600 6360.1852 12141.5176 4955.9231 270.4439 -113675.5693 1533.5782 1.8723 0.0000 35257.6107 -53154.4383 308.9053 -88412.0490 -52963.4948 308.9293 -11870.2519 251.3620 456600.0505 7.8037 13.5123 SMD 3161700 -23.4496 -6.1302 -25.1831 0 0 -73.3622 PRESSURE: 3161700 -10870.1 -44.3733 352.036 -44.3733 -11581.9 270.452 345.598 263.041 -13026.2 GPRESSURE: 3161700 1120.68 42.6167 216.353 1.57588 545.598 81.0533 267.198 324.21 -970.771 PRESSAVG: 3161700 783.256 -45.9878 77.3097 -45.9878 524.895 85.2599 73.6833 72.0032 -1328.94 GPRESSAVG: 3161700 783.922 -51.669 67.1472 -50.9648 522.783 88.07 77.8113 78.4554 -1331.77 ENERGY: 3161700 6330.2637 12470.0123 5013.2413 264.4196 -113489.0213 1262.3310 1.1636 0.0000 34996.3817 -53151.2080 306.6165 -88147.5898 -52966.0870 308.5303 -11826.0648 231.8368 456080.9651 -6.9285 -8.3532 SMD 3161800 -23.2806 -6.54609 -24.988 0 0 -86.9852 PRESSURE: 3161800 -12068.8 131.485 97.2655 131.485 -12328.9 189.878 83.5581 182.753 -13893.9 GPRESSURE: 3161800 234.314 16.3661 229.745 183.845 299.793 -59.3888 66.0435 -44.305 -1535.77 PRESSAVG: 3161800 888.756 -7.86299 70.1451 -7.86299 535.961 113.023 59.72 105.921 -1371.81 GPRESSAVG: 3161800 891.064 -6.46156 63.6527 -1.43725 539.6 113.946 69.3181 91.4702 -1365.65 ENERGY: 3161800 6352.9433 12330.3028 4957.0205 246.5345 -113868.1103 1523.5450 1.1870 0.0000 35244.8655 -53211.7116 308.7936 -88456.5771 -53030.5413 309.4012 -12763.8750 -333.8887 455724.0509 17.6372 21.6719 SMD 3161900 -23.1922 -5.84454 -25.117 0 0 -78.0956 PRESSURE: 3161900 -11536.6 -372.279 280.971 -372.279 -11645.9 290.82 255.073 277.407 -13779.2 GPRESSURE: 3161900 577.297 -161.561 420.816 -371.861 707.844 384.951 276.108 248.042 -1591.03 PRESSAVG: 3161900 904.883 -45.8264 152.432 -45.8264 567 150.073 132.491 137.855 -1485.55 GPRESSAVG: 3161900 898.415 -49.173 166.624 -50.1074 561.689 149.712 138.382 142.023 -1491.24 ENERGY: 3161900 6309.0336 12319.1452 4946.5015 252.9963 -113830.7857 1491.9402 2.3308 0.0000 35310.5819 -53198.2561 309.3694 -88508.8380 -53009.6770 309.6193 -12320.5627 -101.9617 455620.2563 -4.5557 -10.3799 SMD 3162000 -22.395 -5.47809 -24.6855 0 0 -108.143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3162000 -11103.7 -247.449 79.6765 -247.449 -11743.7 -18.2977 60.2322 -27.9638 -13534.3 GPRESSURE: 3162000 1075.15 35.3032 0.800135 -66.8004 909.409 235.06 -48.3313 107.674 -1271.57 PRESSAVG: 3162000 914.771 -126.89 76.4353 -126.89 585.342 149.189 53.5237 136.269 -1419.8 GPRESSAVG: 3162000 915.57 -126.334 68.4524 -125.929 583.749 146.61 41.5203 137.653 -1414.19 TIMING: 3162000 CPU: 73568.3, 0.0233305/step Wall: 73568.3, 0.0233305/step, 18.3922 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3162000 6259.1793 12203.7711 5002.1926 241.4601 -113745.8031 1398.6223 1.6378 0.0000 35383.1376 -53255.8023 310.0050 -88638.9399 -53064.2418 309.3530 -12127.2305 237.6644 456212.9117 26.7722 28.3773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3162000 WRITING COORDINATES TO DCD FILE AT STEP 3162000 WRITING COORDINATES TO RESTART FILE AT STEP 3162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3162000 FINISHED WRITING RESTART VELOCITIES SMD 3162100 -23.0547 -5.33061 -24.2967 0 0 -135.229 PRESSURE: 3162100 -11509 -147.036 239.836 -147.036 -12258.2 148.757 227.752 148.757 -14518.9 GPRESSURE: 3162100 332.475 -126.434 186.291 19.6491 10.0009 287.798 164.092 204.674 -2108.4 PRESSAVG: 3162100 801.338 -96.7889 81.1153 -96.7889 526.903 208.24 65.3448 202.969 -1342.72 GPRESSAVG: 3162100 794.37 -96.7573 83.9245 -96.2812 532.576 211.138 53.5544 203.244 -1348.53 ENERGY: 3162100 6303.6876 12269.3396 4993.8617 251.8839 -113140.4994 965.3497 1.0115 0.0000 35123.3955 -53231.9700 307.7293 -88355.3654 -53043.5816 308.6924 -12762.0232 -588.6411 457466.6164 -4.8249 -7.1947 SMD 3162200 -23.4817 -5.64309 -24.6097 0 0 -113.551 PRESSURE: 3162200 -11905.3 60.7118 253.127 60.7118 -11329.5 274.099 230.396 284.229 -13253.7 GPRESSURE: 3162200 487.439 -20.0658 255.463 -41.5492 547.353 369.055 193.156 222.164 -1120.99 PRESSAVG: 3162200 728.061 -109.617 54.3306 -109.617 639.144 197.728 37.3288 200.581 -1365.73 GPRESSAVG: 3162200 736.109 -105.655 58.3306 -112.407 627.737 188.661 38.172 204.085 -1367.95 ENERGY: 3162200 6293.0118 12196.3979 4992.9662 254.6460 -113637.3605 1321.3000 2.2623 0.0000 35284.9121 -53291.8642 309.1445 -88576.7763 -53103.8343 307.7714 -12162.8567 -28.7334 456878.8706 0.4907 -1.3687 SMD 3162300 -23.3618 -5.66504 -24.657 0 0 -110.329 PRESSURE: 3162300 -11188.4 -247.861 141.856 -247.861 -11491.8 371.115 118.89 370.087 -12975.8 GPRESSURE: 3162300 763.764 -195.543 -28.7916 -127.142 805.887 315.973 196.851 395.73 -846.532 PRESSAVG: 3162300 776.37 -41.7372 7.96836 -41.7372 517.59 257.671 -15.6837 261.32 -1278.86 GPRESSAVG: 3162300 774.85 -45.9115 14.9834 -40.7497 522.67 268.205 -5.82234 257.405 -1284.58 ENERGY: 3162300 6327.1283 12441.7595 4980.7945 245.6043 -113380.3961 1333.6832 1.8513 0.0000 34812.5586 -53237.0163 305.0060 -88049.5750 -53055.4547 308.1012 -11885.2982 241.0398 457887.7445 5.0348 4.3123 SMD 3162400 -23.7238 -6.22907 -25.1254 0 0 -77.8557 PRESSURE: 3162400 -11380.9 -178.499 -50.7212 -178.499 -11432.2 128.125 -70.987 114.4 -13728.6 GPRESSURE: 3162400 559.848 -142.303 -222.889 -94.6037 480.789 9.28835 -156.617 63.5777 -1637.38 PRESSAVG: 3162400 725.135 -81.2167 102.717 -81.2167 541.253 122.468 79.0264 114.775 -1275.91 GPRESSAVG: 3162400 725.892 -79.9501 85.5053 -85.3235 544.02 123.583 89.3122 116.721 -1264.06 ENERGY: 3162400 6403.7004 12200.2753 5008.0370 251.0997 -113493.3743 1297.8057 1.9080 0.0000 35106.6178 -53223.9304 307.5824 -88330.5482 -53040.9224 307.8031 -12180.5825 -198.9139 458012.9552 -3.1731 1.9508 SMD 3162500 -24.143 -6.53314 -25.5703 0 0 -47.0197 PRESSURE: 3162500 -11779.4 -29.4613 -23.7856 -29.4613 -11446 438.014 -53.4394 417.862 -13698.7 GPRESSURE: 3162500 486.853 13.4318 -27.2784 -130.786 503.976 278.912 -79.1582 530.501 -1630.9 PRESSAVG: 3162500 651.731 -129.137 11.9152 -129.137 584.062 89.3596 -12.1374 70.6021 -1213.69 GPRESSAVG: 3162500 653.259 -123.718 13.9325 -135.48 583.452 81.9634 -15.228 64.7667 -1221.51 ENERGY: 3162500 6306.0907 12207.1148 4976.7694 254.3288 -113639.3494 1291.3943 3.1082 0.0000 35359.8970 -53240.6463 309.8014 -88600.5433 -53047.9705 307.7890 -12308.0356 -213.3579 457605.5967 7.3674 5.0656 SMD 3162600 -24.094 -6.24567 -25.4525 0 0 -55.2734 PRESSURE: 3162600 -11800.8 -388.769 83.4988 -388.769 -11647.7 257.35 47.8242 238.279 -13726.4 GPRESSURE: 3162600 551.218 -290.243 191.84 -481.116 557.481 107.107 152.075 162.064 -1407.36 PRESSAVG: 3162600 612.437 -109.182 53.304 -109.182 592.889 115.543 22.4041 97.0714 -1161.96 GPRESSAVG: 3162600 613.434 -109.364 59.2735 -106.341 591.979 113.497 18.9544 92.5054 -1161.13 ENERGY: 3162600 6325.5631 12153.2653 4981.3890 269.4916 -113486.9263 1177.2589 4.0069 0.0000 35273.2781 -53302.6735 309.0425 -88575.9516 -53116.4899 308.8249 -12391.6648 -99.5520 457552.1060 14.4556 14.7611 SMD 3162700 -23.4494 -5.72468 -25.562 0 0 -47.7352 PRESSURE: 3162700 -11670.8 -10.6427 213.906 -10.6427 -11904.2 -16.037 176.237 -32.6668 -13127.7 GPRESSURE: 3162700 685.819 -70.7297 211.538 -104.829 337.822 -12.8082 47.0424 166.818 -1041.47 PRESSAVG: 3162700 671.884 -55.82 -27.8151 -55.82 473.497 81.2311 -64.0932 64.7439 -1164.36 GPRESSAVG: 3162700 677.384 -60.3777 -33.7409 -49.9817 469.805 87.2667 -66.1016 68.5924 -1157.01 ENERGY: 3162700 6335.9664 12287.7631 5015.0321 261.8872 -113898.9919 1547.6386 3.5551 0.0000 35170.3489 -53276.8007 308.1407 -88447.1495 -53088.0047 308.4945 -12234.2362 -5.9448 457214.7747 -6.3278 -3.2754 SMD 3162800 -23.2657 -5.72551 -25.2217 0 0 -71.4421 PRESSURE: 3162800 -11940.7 145.573 -343.307 145.573 -11401.8 -119.698 -384.575 -136.509 -13106.1 GPRESSURE: 3162800 328.761 20.8977 -290.487 148.62 771.645 -106.474 -341.947 -47.4404 -1072.22 PRESSAVG: 3162800 716.834 -118.507 -74.6133 -118.507 438.961 77.1069 -116.429 63.4776 -1176.62 GPRESSAVG: 3162800 707.151 -112.575 -71.9411 -119 441.604 77.4279 -118.258 68.1546 -1184.91 ENERGY: 3162800 6158.5039 12310.8343 5029.0851 255.0467 -113400.5211 1238.1461 5.5000 0.0000 35124.5835 -53278.8213 307.7398 -88403.4049 -53090.3285 308.2895 -12149.5188 9.3963 458024.6508 -6.9420 -12.0526 SMD 3162900 -23.0851 -6.2626 -24.696 0 0 -108.038 PRESSURE: 3162900 -11680.4 301.663 -226.198 301.663 -11711.7 44.4827 -266.819 24.9369 -13610.9 GPRESSURE: 3162900 840.879 199.882 -168.433 356.706 587.243 27.1328 -206.914 -106.499 -1035.98 PRESSAVG: 3162900 746.053 20.7274 -98.1269 20.7274 542.428 73.2734 -138.605 58.4109 -1208.42 GPRESSAVG: 3162900 743.545 15.8335 -103.49 17.8077 547.615 79.4835 -141.968 56.3205 -1213.78 ENERGY: 3162900 6340.9110 12303.2894 4931.7319 242.8341 -113818.0840 1569.1464 4.9885 0.0000 35048.6990 -53376.4837 307.0749 -88425.1827 -53190.8874 307.4950 -12334.3653 130.7124 456948.6468 26.6855 25.7936 SMD 3163000 -22.7801 -6.0386 -25.2034 0 0 -72.8564 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3163000 -11239.9 -139.81 -217.786 -139.81 -11428 -3.6005 -251.931 -14.9185 -13016.4 GPRESSURE: 3163000 841.664 -110.649 -344.152 -59.4042 474.406 -246.429 -74.6192 -187.626 -1065.26 PRESSAVG: 3163000 771.923 -23.47 -161.704 -23.47 473.025 0.892421 -202.524 -15.1637 -1211.69 GPRESSAVG: 3163000 769.887 -22.377 -158.926 -20.3517 468.69 -12.4414 -208.612 -14.2732 -1210.54 TIMING: 3163000 CPU: 73591.9, 0.023598/step Wall: 73591.9, 0.023598/step, 18.5965 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3163000 6362.9115 12197.7693 5023.6285 242.1327 -113431.9189 1249.0928 3.2818 0.0000 34957.6287 -53395.4736 306.2770 -88353.1023 -53211.5144 307.3367 -11894.7477 83.6016 457739.6893 11.0860 9.3470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3163000 WRITING COORDINATES TO DCD FILE AT STEP 3163000 WRITING COORDINATES TO RESTART FILE AT STEP 3163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3163000 FINISHED WRITING RESTART VELOCITIES SMD 3163100 -22.4403 -6.3446 -25.5383 0 0 -49.6574 PRESSURE: 3163100 -11798.6 -266.743 -477.665 -266.743 -11546.6 62.1525 -499.212 44.6155 -13425.5 GPRESSURE: 3163100 484.501 -134.791 -315.788 -98.099 259.223 -30.8802 -350.902 109.546 -1438.55 PRESSAVG: 3163100 712.963 21.0721 -89.0377 21.0721 591.506 20.3465 -117.465 5.41655 -1242.92 GPRESSAVG: 3163100 718.813 24.8403 -82.5772 24.5613 591.947 25.7988 -114.25 0.931779 -1239.34 ENERGY: 3163100 6374.6797 12094.3274 5005.4648 254.6064 -113391.7293 1157.3553 1.9516 0.0000 35161.1687 -53342.1754 308.0603 -88503.3441 -53158.9674 308.0966 -12256.8671 -231.6078 457277.5767 20.5154 23.8060 SMD 3163200 -22.4892 -6.1517 -25.8941 0 0 -25.0057 PRESSURE: 3163200 -11131.6 -181.11 -147.727 -181.11 -11351.6 1.64419 -173.525 -28.7011 -13093.4 GPRESSURE: 3163200 1077.78 134.821 -52.1253 115.481 837.539 4.22961 -30.2098 -134.966 -1006.59 PRESSAVG: 3163200 731.281 -69.0884 -40.0257 -69.0884 526.66 25.2156 -62.0537 1.38808 -1343.78 GPRESSAVG: 3163200 731.067 -70.5698 -41.6855 -73.9378 529.242 16.5687 -52.4673 10.546 -1334.62 ENERGY: 3163200 6264.3123 12127.5432 5002.7481 250.4749 -113523.6574 1473.3721 3.1606 0.0000 35124.1816 -53277.8646 307.7362 -88402.0462 -53092.8209 307.2059 -11858.8837 302.9093 456571.0745 -28.6144 -24.7707 SMD 3163300 -22.6668 -5.93034 -25.4767 0 0 -54.0774 PRESSURE: 3163300 -11834 72.0355 -90.342 72.0355 -12029.6 228.983 -114.145 204.55 -13699.6 GPRESSURE: 3163300 463.005 57.4802 -65.3742 125.197 78.984 204.865 -77.5657 76.3576 -1776.29 PRESSAVG: 3163300 746.519 1.36145 -54.3137 1.36145 591.379 101.561 -76.219 74.9263 -1351.33 GPRESSAVG: 3163300 750.659 -0.266983 -55.9018 10.6294 592.041 111.246 -83.4377 81.3825 -1355.38 ENERGY: 3163300 6281.3576 12316.0784 4986.1674 223.2733 -113445.7555 1243.5069 3.3208 0.0000 35097.2023 -53294.8488 307.4999 -88392.0511 -53104.9423 307.9065 -12521.0605 -411.4330 457749.5266 -4.4773 -4.2251 SMD 3163400 -22.7794 -6.01578 -24.9668 0 0 -89.5753 PRESSURE: 3163400 -11726.6 194 130.097 194 -11657.1 132.911 106.274 111.201 -13954.6 GPRESSURE: 3163400 699.63 110.451 170.868 171.616 564.693 288.045 95.8093 177.737 -1459.64 PRESSAVG: 3163400 846.591 45.2244 -18.9891 45.2244 633.471 113.086 -43.4479 90.0362 -1400.24 GPRESSAVG: 3163400 843.417 36.3758 -20.2255 52.6064 630.265 110.724 -43.5501 83.7827 -1402.2 ENERGY: 3163400 6367.7429 12135.1648 4993.2056 236.9251 -113482.5864 1289.1604 3.3552 0.0000 35194.7585 -53262.2738 308.3546 -88457.0323 -53075.4923 308.1193 -12446.0842 -65.1039 456945.6530 26.6087 23.8274 SMD 3163500 -23.0928 -6.06402 -24.9452 0 0 -91.146 PRESSURE: 3163500 -11581.6 -248.593 137.651 -248.593 -11503.6 40.3453 120.262 23.3648 -13610 GPRESSURE: 3163500 882.285 -161.359 -42.0776 -116.935 897.73 250.202 -5.38981 229.852 -1270.42 PRESSAVG: 3163500 745.224 -39.1097 54.997 -39.1097 573.836 79.8085 38.9744 60.4064 -1326.07 GPRESSAVG: 3163500 740.448 -38.3964 48.9278 -48.4343 571.432 75.5422 48.7034 59.5597 -1323.1 ENERGY: 3163500 6285.8521 12244.6303 4962.0722 248.8964 -113538.3975 1435.4505 2.0756 0.0000 35140.1357 -53219.2845 307.8760 -88359.4203 -53035.3669 308.7177 -12231.7323 169.8639 457459.6621 -2.3368 -3.7398 SMD 3163600 -23.0251 -5.92975 -25.2241 0 0 -71.8338 PRESSURE: 3163600 -10685.5 -318.55 111.204 -318.55 -10656.2 -190.274 84.1792 -214.86 -13277.2 GPRESSURE: 3163600 1356.21 -34.4887 200.866 -175.726 1339.54 -96.8423 46.4209 82.7931 -925.066 PRESSAVG: 3163600 802.23 28.483 -56.1718 28.483 712.97 18.4172 -82.007 -1.39829 -1409.2 GPRESSAVG: 3163600 797.394 37.5171 -52.7829 26.2212 716.518 20.5175 -87.8002 -5.08756 -1414.49 ENERGY: 3163600 6336.8705 12248.4396 4940.5302 245.2737 -113535.4957 1401.1129 3.0283 0.0000 35106.3261 -53253.9144 307.5798 -88360.2406 -53071.7396 308.8826 -11539.6355 590.2276 457029.7197 35.3326 33.1419 SMD 3163700 -22.8076 -5.98745 -25.2485 0 0 -70.2059 PRESSURE: 3163700 -11469.1 263.509 -58.0381 263.509 -11540.8 -430.215 -94.9514 -445.024 -13999.7 GPRESSURE: 3163700 532.258 113.484 -163.887 11.0311 629.556 -103.274 -66.763 -153.711 -1905.37 PRESSAVG: 3163700 723.654 3.15201 -57.9994 3.15201 716.656 -77.1776 -91.9255 -98.7759 -1439.53 GPRESSAVG: 3163700 724.672 -3.67852 -53.0144 8.31485 716.553 -71.1383 -100.087 -103.299 -1442.47 ENERGY: 3163700 6383.6760 12227.1044 5023.8079 239.0525 -113875.9489 1516.6403 3.0520 0.0000 35120.9464 -53361.6694 307.7079 -88482.6158 -53180.3138 308.3630 -12336.4984 -247.8522 458071.6428 0.2608 -0.4143 SMD 3163800 -22.7535 -6.23864 -25.1964 0 0 -73.8991 PRESSURE: 3163800 -11055.2 395.537 -92.2345 395.537 -10948.4 -78.4403 -125.944 -98.9978 -13287.7 GPRESSURE: 3163800 1041.09 158.215 -208.815 268.917 995.56 131.05 -246.838 -25.8685 -1030.13 PRESSAVG: 3163800 659.962 -33.847 -44.7081 -33.847 655.726 6.50485 -80.0988 -12.1966 -1313.59 GPRESSAVG: 3163800 668.044 -28.5012 -54.0561 -50.6332 647.848 7.25578 -70.0363 -5.85356 -1304.98 ENERGY: 3163800 6290.1302 12187.7241 5039.7760 263.4034 -113536.2511 1271.0132 3.4410 0.0000 35137.5035 -53343.2597 307.8530 -88480.7632 -53162.9374 308.4190 -11763.7805 335.5067 458638.0958 0.6990 3.6382 SMD 3163900 -22.8779 -6.55347 -25.381 0 0 -61.1394 PRESSURE: 3163900 -10702.1 137.829 -499.724 137.829 -10923.7 96.4659 -530.163 79.7506 -13024.1 GPRESSURE: 3163900 1113.67 62.6422 -440.673 -24.6962 955.452 106.769 -482.964 28.1442 -763.13 PRESSAVG: 3163900 640.32 40.7199 -55.2231 40.7199 714.615 7.565 -85.3169 -10.7925 -1398.86 GPRESSAVG: 3163900 637.427 39.763 -46.3452 46.8026 722.127 9.37212 -87.7172 -14.9343 -1399.45 ENERGY: 3163900 6306.3977 12305.8368 5030.4456 238.7409 -113686.5373 1427.2762 2.3813 0.0000 35020.8752 -53354.5836 306.8311 -88375.4588 -53169.9385 307.3180 -11549.9405 435.3308 457552.3081 -14.6419 -13.3004 SMD 3164000 -22.9569 -6.0172 -25.2482 0 0 -70.4381 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3164000 -11781.2 -231.459 -0.681706 -231.459 -11392.2 -112.147 -38.8073 -126.996 -13919.7 GPRESSURE: 3164000 495.11 -109.678 39.6875 -134.705 662.099 -107.301 -52.5692 -167.366 -1428.32 PRESSAVG: 3164000 704.72 9.44062 -148.919 9.44062 671.977 -12.5318 -182.773 -26.8494 -1437.72 GPRESSAVG: 3164000 705.646 14.8358 -151.359 7.42512 676.555 -16.2743 -172.176 -23.7267 -1436.24 TIMING: 3164000 CPU: 73615.4, 0.0235056/step Wall: 73615.4, 0.0235056/step, 18.5172 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3164000 6384.4760 12270.4934 5032.8904 270.6058 -113550.5551 1072.4061 2.9258 0.0000 35180.8287 -53335.9289 308.2325 -88516.7576 -53151.5481 307.5076 -12364.3613 -90.3691 458471.8633 -20.3415 -18.0143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3164000 WRITING COORDINATES TO DCD FILE AT STEP 3164000 WRITING COORDINATES TO RESTART FILE AT STEP 3164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3164000 FINISHED WRITING RESTART VELOCITIES SMD 3164100 -22.9337 -5.61628 -24.4262 0 0 -127.617 PRESSURE: 3164100 -11464.1 54.7381 -126.361 54.7381 -11553.8 61.4728 -150.311 49.9297 -14169.1 GPRESSURE: 3164100 926.157 216.557 99.3686 131.189 651.19 194.556 -109.662 19.0626 -1814.4 PRESSAVG: 3164100 794.63 9.55127 -45.5361 9.55127 624.591 19.8601 -79.9814 5.15427 -1466.69 GPRESSAVG: 3164100 801.666 3.75756 -44.5264 8.22502 626.575 18.6122 -93.0032 7.5247 -1464.03 ENERGY: 3164100 6300.6645 12336.1718 5031.2381 253.8787 -113685.5070 1282.9752 2.3813 0.0000 35080.0816 -53398.1158 307.3499 -88478.1974 -53217.3696 308.3112 -12395.6635 -79.0192 457923.1226 -15.8215 -11.9294 SMD 3164200 -22.4782 -5.18338 -23.886 0 0 -165.224 PRESSURE: 3164200 -11506.7 -274.503 43.3686 -274.503 -12253.2 512.112 28.5279 495.947 -14079.4 GPRESSURE: 3164200 522.219 90.7301 117.804 71.6519 257.015 396.727 11.7386 450.274 -1711.61 PRESSAVG: 3164200 826.875 19.6662 41.6519 19.6662 664.695 124.948 22.3579 113.043 -1480.49 GPRESSAVG: 3164200 821.253 26.3606 40.8778 23.1093 660.641 124.922 24.6577 109.225 -1488.86 ENERGY: 3164200 6373.7040 12280.8039 5005.6319 241.7781 -113690.9977 1153.3586 2.6178 0.0000 35186.3071 -53446.7962 308.2805 -88633.1034 -53262.6600 308.5083 -12613.0906 -310.7913 457232.6057 3.6922 -2.3230 LDB: ============= START OF LOAD BALANCING ============== 73664.5 LDB: ============== END OF LOAD BALANCING =============== 73664.5 SMD 3164300 -22.4391 -5.4547 -23.4786 0 0 -193.598 PRESSURE: 3164300 -11649.2 -193.829 -147.77 -193.829 -11931.6 198.069 -154.243 175.449 -13501.3 GPRESSURE: 3164300 730.286 49.962 -65.2737 6.26115 671.365 -79.1126 -163.13 42.3884 -1096.03 PRESSAVG: 3164300 826.707 42.145 52.1737 42.145 605.126 50.1585 41.0351 27.2611 -1331.57 GPRESSAVG: 3164300 824.025 36.3386 50.7744 48.5079 599.948 50.2645 41.4074 23.201 -1333.17 ENERGY: 3164300 6340.8318 12159.9839 5028.2999 240.6235 -113605.2575 1298.2799 2.8390 0.0000 35155.4887 -53378.9108 308.0105 -88534.3995 -53192.2449 307.7110 -12360.7115 101.8734 457193.2030 33.4209 30.2676 LDB: ============= START OF LOAD BALANCING ============== 73666.9 LDB: TIME 73666.9 LOAD: AVG 1.54919 MAX 1.58297 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26632 LDB: TIME 73666.9 LOAD: AVG 1.54919 MAX 1.58297 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26632 LDB: ============== END OF LOAD BALANCING =============== 73666.9 SMD 3164400 -22.9518 -5.76125 -23.8685 0 0 -166.578 PRESSURE: 3164400 -11131.8 -367.868 294.561 -367.868 -11370 151.818 285.207 136.311 -13579.9 GPRESSURE: 3164400 941.619 -207.313 46.6963 -215.562 701.191 -85.3308 -109.951 79.2367 -1103.66 PRESSAVG: 3164400 756.093 -54.0568 95.8727 -54.0568 556.934 77.9522 85.4969 64.3088 -1395.76 GPRESSAVG: 3164400 747.801 -63.4281 93.1766 -58.2379 564.609 75.4653 79.3378 68.3 -1385.01 ENERGY: 3164400 6360.8777 12246.5036 4991.5116 252.7549 -114009.2542 1622.3799 2.1753 0.0000 35132.1812 -53400.8699 307.8063 -88533.0511 -53214.2624 308.0104 -12027.2651 179.7160 457110.5990 -27.5788 -24.1987 SMD 3164500 -22.8753 -6.08863 -24.4725 0 0 -124.677 PRESSURE: 3164500 -11550.8 57.8735 36.2395 57.8735 -11924.4 -81.9533 25.2123 -92.0856 -12930.5 GPRESSURE: 3164500 535.917 -157.616 -75.8094 151.775 391.499 -72.4504 73.5444 -178.182 -1252.41 PRESSAVG: 3164500 720.037 -73.6515 106.288 -73.6515 552.327 109.404 99.7047 95.1994 -1206.58 GPRESSAVG: 3164500 729.606 -72.4827 111.292 -78.3273 548.152 117.354 115.804 102.089 -1213.47 ENERGY: 3164500 6313.4398 12270.7835 4996.9261 250.4284 -113508.3476 1273.4773 3.1634 0.0000 35107.3577 -53292.7714 307.5888 -88400.1291 -53115.9850 308.1866 -12135.2341 -108.3311 458596.7697 21.9290 21.4285 SMD 3164600 -22.6944 -6.26043 -25.0075 0 0 -87.5804 PRESSURE: 3164600 -11539.6 -181.564 115.415 -181.564 -12197.7 -201.356 100.236 -213.975 -13592.4 GPRESSURE: 3164600 680.943 -24.4951 295.519 -29.8417 320.346 -132.678 130.899 -39.7935 -1365.97 PRESSAVG: 3164600 721.369 -75.5944 126.542 -75.5944 453.848 30.5571 112.013 20.2901 -1198.61 GPRESSAVG: 3164600 723.899 -67.9454 125.982 -76.6803 461.609 33.9871 110.714 6.84192 -1202.88 ENERGY: 3164600 6326.1414 12298.6101 5002.7523 247.0980 -113541.9017 1257.0448 3.1114 0.0000 35074.3328 -53332.8110 307.2995 -88407.1437 -53143.1557 307.8425 -12443.2446 -121.5600 457334.4286 -7.7980 -5.7899 SMD 3164700 -22.7935 -6.06112 -25.1864 0 0 -75.2204 PRESSURE: 3164700 -11235.1 -86.4936 323.01 -86.4936 -11640.1 -41.9936 305.655 -53.4086 -13314.2 GPRESSURE: 3164700 620.313 -18.6672 246.952 -79.0181 427.368 120.458 185.438 59.4365 -1261.31 PRESSAVG: 3164700 848.788 -18.1248 148.76 -18.1248 504.795 53.1296 129.165 41.6114 -1355.41 GPRESSAVG: 3164700 844.31 -25.1213 140.066 -9.7756 488.082 40.9425 123.195 52.1418 -1347.93 ENERGY: 3164700 6301.5888 12232.1882 4982.9145 240.8692 -113507.9018 1140.8098 3.9774 0.0000 35261.0172 -53344.5367 308.9351 -88605.5539 -53162.1233 308.5948 -12063.1410 -71.2098 456191.5043 -0.6099 -5.1780 SMD 3164800 -22.8615 -6.28099 -25.121 0 0 -79.8315 PRESSURE: 3164800 -10667.8 15.9052 200.922 15.9052 -11723 330.414 202.481 327.412 -12574.9 GPRESSURE: 3164800 1071.76 -35.8303 147.89 16.185 410.925 261.88 99.5942 347.078 -914.832 PRESSAVG: 3164800 725.435 30.1548 81.3917 30.1548 435.23 57.5302 72.9646 50.3672 -1236.33 GPRESSAVG: 3164800 720.204 30.5233 88.3654 32.7243 444.629 56.9831 67.9741 55.0612 -1238.69 ENERGY: 3164800 6341.3728 12286.1044 4963.8352 279.2006 -113420.7471 1150.7394 2.0780 0.0000 35077.5813 -53319.8353 307.3280 -88397.4166 -53142.8679 308.2715 -11655.1992 189.2835 456442.8306 -25.2214 -24.6203 SMD 3164900 -22.8697 -6.1249 -25.1516 0 0 -77.7762 PRESSURE: 3164900 -11203.4 -485.622 88.995 -485.622 -12080.7 55.5578 100.01 51.2035 -13380.6 GPRESSURE: 3164900 929.275 -347.339 -20.8781 -525.416 420.116 148.598 238.168 19.4812 -1373.77 PRESSAVG: 3164900 772.861 -157.773 17.5014 -157.773 459.004 116.111 25.4251 114.928 -1292.31 GPRESSAVG: 3164900 789.26 -153.003 19.8969 -155.929 456.345 122.271 20.2001 101.698 -1287.6 ENERGY: 3164900 6302.7789 12261.6591 4993.5014 249.0791 -113021.4996 965.0443 3.1254 0.0000 34887.9582 -53358.3531 305.6666 -88246.3113 -53168.9734 307.2585 -12221.5904 -8.1278 457383.6850 -20.1496 -13.9986 SMD 3165000 -22.8868 -5.90213 -25.0458 0 0 -85.195 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3165000 -11296 -25.8795 -85.3539 -25.8795 -12079.4 142.233 -85.096 140.657 -14113.3 GPRESSURE: 3165000 634.789 13.4054 -71.7612 -37.4084 469.622 49.7953 -68.3026 37.4086 -1808.93 PRESSAVG: 3165000 897.043 -119.154 -9.13553 -119.154 449.514 138.403 -5.53756 137.349 -1298.36 GPRESSAVG: 3165000 893.517 -121.263 -9.1409 -126.633 450.789 132.795 1.86329 139.007 -1297.34 TIMING: 3165000 CPU: 73638.8, 0.0234515/step Wall: 73638.8, 0.0234515/step, 18.4681 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3165000 6432.9345 12112.6354 4977.7901 240.3321 -113545.1612 1345.9065 1.7035 0.0000 35074.4058 -53359.4534 307.3001 -88433.8592 -53172.6649 307.6039 -12496.2450 -234.8393 456421.0874 16.0670 15.6539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3165000 WRITING COORDINATES TO DCD FILE AT STEP 3165000 WRITING COORDINATES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART VELOCITIES SMD 3165100 -22.5834 -5.71621 -24.9032 0 0 -95.1691 PRESSURE: 3165100 -11596.5 -60.2388 77.8063 -60.2388 -12227.9 345.086 65.2685 335.306 -13196.7 GPRESSURE: 3165100 825.855 -65.1165 89.7083 31.9033 412.108 198.146 120.073 168.973 -733.698 PRESSAVG: 3165100 888.215 42.5783 108.999 42.5783 377.601 173.407 103.792 168.167 -1248.59 GPRESSAVG: 3165100 878.261 42.3646 100.358 41.8149 377.137 185.323 107.933 172.565 -1248.37 ENERGY: 3165100 6319.1061 12296.9184 5044.2709 246.3798 -113571.8243 1228.5886 1.9763 0.0000 35094.1563 -53340.4280 307.4732 -88434.5843 -53163.2933 307.9798 -12340.3773 168.0884 455475.8533 5.7419 2.3416 SMD 3165200 -22.7102 -5.98833 -24.8292 0 0 -100.382 PRESSURE: 3165200 -11150.7 -110.261 -68.9295 -110.261 -12438 203.428 -87.1545 194.112 -13545.7 GPRESSURE: 3165200 1066.6 -108.127 64.2477 -138.633 201.21 237.19 21.3626 135.222 -1160.13 PRESSAVG: 3165200 985.184 -59.6021 -104.767 -59.6021 289.913 121.37 -121.069 112.977 -1226.85 GPRESSAVG: 3165200 984.604 -52.2179 -94.3045 -62.4423 296.769 123.818 -124.767 118.891 -1227.65 ENERGY: 3165200 6270.4863 12273.3513 5037.0520 275.6783 -113518.5809 1240.0919 1.8376 0.0000 34976.5883 -53443.4952 306.4431 -88420.0835 -53256.0683 308.4840 -12378.1147 35.8934 456291.3330 16.0823 17.9061 SMD 3165300 -22.9676 -5.91697 -24.7388 0 0 -106.736 PRESSURE: 3165300 -11547.3 -339.45 172.8 -339.45 -11306.6 -101.692 150.994 -106.319 -12935 GPRESSURE: 3165300 752.863 -85.9942 26.6344 -296.44 762.992 -202.488 137.693 -201.093 -1156.75 PRESSAVG: 3165300 914.28 -60.9729 3.43416 -60.9729 398.813 179.706 -12.4397 173.943 -1245.74 GPRESSAVG: 3165300 921.645 -62.8894 5.57289 -63.9236 391.005 170.205 -22.605 165.34 -1253.7 ENERGY: 3165300 6295.0955 12203.2208 5002.1333 243.6091 -113578.4706 1331.8830 3.1695 0.0000 34943.9673 -53555.3921 306.1573 -88499.3594 -53373.0754 307.3697 -11929.6466 119.7006 455693.5991 22.4516 19.6511 SMD 3165400 -23.1079 -5.72536 -24.4807 0 0 -124.737 PRESSURE: 3165400 -10866.4 -215.015 336.861 -215.015 -12259.4 302.067 313.73 285.881 -13496.4 GPRESSURE: 3165400 1044.37 34.181 280.298 -250.952 216.079 211.821 296.597 296.937 -1262.46 PRESSAVG: 3165400 989.696 -124.619 110.348 -124.619 376.245 119.546 90.141 109.09 -1350.74 GPRESSAVG: 3165400 985.032 -121.407 96.1468 -125.237 374.847 123.502 99.6268 115.101 -1342.05 ENERGY: 3165400 6261.7274 12226.9387 5051.0604 227.6870 -113720.5916 1405.9231 3.3572 0.0000 34930.8420 -53613.0557 306.0423 -88543.8977 -53428.7527 307.1571 -12207.4277 -0.6690 455903.7769 5.0667 5.9414 SMD 3165500 -23.1778 -5.37344 -24.7331 0 0 -107.272 PRESSURE: 3165500 -10674.6 -170.507 85.0929 -170.507 -11791.1 615.406 67.4642 598.455 -13563.4 GPRESSURE: 3165500 1081.01 -74.7874 190.113 -171.375 388.584 297.526 43.7901 332.678 -1607.87 PRESSAVG: 3165500 1018.21 -45.5096 31.0119 -45.5096 390.856 196.066 9.40852 178.511 -1463.67 GPRESSAVG: 3165500 1020.53 -47.4182 45.3843 -38.2382 398.025 192.539 3.73559 178.235 -1465.03 ENERGY: 3165500 6286.5266 12226.6345 5057.2028 258.8478 -113610.9137 1223.2675 3.2374 0.0000 35033.0164 -53522.1807 306.9375 -88555.1971 -53335.4240 306.9825 -12009.6987 -46.0926 456561.2461 -18.2026 -15.4918 SMD 3165600 -23.3211 -5.65702 -24.813 0 0 -101.789 PRESSURE: 3165600 -10673.3 101.434 -85.9292 101.434 -12286.9 70.6412 -87.0488 51.2633 -13869.5 GPRESSURE: 3165600 1018.03 115.608 -64.5332 -14.3342 64.9504 47.3967 -75.433 -4.34877 -1650.33 PRESSAVG: 3165600 988.037 -112.781 3.5173 -112.781 341.903 190.323 -7.65595 169.035 -1357.07 GPRESSAVG: 3165600 982.938 -114.568 -9.63217 -114.779 340.832 183.869 3.75321 173.881 -1352.11 ENERGY: 3165600 6368.0446 12242.1825 5007.4220 239.2867 -113495.9901 1194.9116 3.4679 0.0000 34974.1721 -53466.5028 306.4219 -88440.6749 -53282.1530 307.3255 -12276.5594 -189.1168 455965.9690 -9.0424 -9.4455 SMD 3165700 -23.1984 -5.71646 -24.5129 0 0 -122.709 PRESSURE: 3165700 -11323.1 33.8673 -62.8645 33.8673 -12386 449.671 -54.9049 427.051 -13623.6 GPRESSURE: 3165700 987.788 -136.837 -45.7178 57.7561 165.167 263.998 50.473 109.688 -1330.49 PRESSAVG: 3165700 963.026 -81.52 12.9444 -81.52 338.088 190.959 16.8883 172.926 -1261.48 GPRESSAVG: 3165700 964.889 -78.0968 7.1153 -78.0538 340.471 187.298 15.5154 169.714 -1268.08 ENERGY: 3165700 6368.0372 12317.5993 4959.7663 227.3164 -113699.1965 1158.6864 3.1702 0.0000 35254.6139 -53410.0068 308.8790 -88664.6207 -53230.0163 307.9068 -12444.2224 -59.1780 455197.1555 13.2130 12.4254 SMD 3165800 -22.859 -6.17659 -24.3743 0 0 -132.408 PRESSURE: 3165800 -10674.4 8.96783 194.612 8.96783 -11927.4 706.782 184.549 691.422 -13492.5 GPRESSURE: 3165800 1311.61 -290.152 144.148 23.3257 522.261 343.804 195.573 166.58 -1107.54 PRESSAVG: 3165800 950.684 -46.3591 82.4984 -46.3591 377.48 221.577 82.1617 203.161 -1328.5 GPRESSAVG: 3165800 957.135 -50.6587 90.9988 -46.1725 365.559 223.764 83.4425 206.616 -1331.38 ENERGY: 3165800 6318.6798 12341.2395 5021.8906 232.7512 -113806.9761 1404.0230 2.0086 0.0000 35056.7719 -53429.6115 307.1456 -88486.3834 -53247.4856 308.3379 -12031.4320 242.1105 455060.6846 -0.1116 -2.8970 SMD 3165900 -22.8449 -5.78969 -24.3453 0 0 -134.488 PRESSURE: 3165900 -11220.2 456.726 200.792 456.726 -11970.2 422.305 208.886 410.428 -13925.1 GPRESSURE: 3165900 840.373 145.127 193.086 175.272 277.138 244.083 -20.7488 34.7314 -1552.44 PRESSAVG: 3165900 857.956 -41.3441 42.3849 -41.3441 501.528 154.368 41.5462 139.82 -1343.91 GPRESSAVG: 3165900 847.464 -43.3673 41.8981 -48.4564 503.406 158.254 36.5063 129.582 -1337.63 ENERGY: 3165900 6312.6886 12266.1532 4997.1629 233.0251 -113893.6913 1398.5688 2.2853 0.0000 35337.8750 -53345.9324 309.6085 -88683.8074 -53160.4400 308.2524 -12371.8467 -144.9773 455929.3318 5.1929 4.4130 SMD 3166000 -23.014 -5.74589 -24.4633 0 0 -126.364 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3166000 -10714.4 386.992 116.886 386.992 -11860.9 336.074 127.719 323.245 -13608.8 GPRESSURE: 3166000 1201.91 309.175 -84.8004 184.808 388.752 192.465 96.7389 172.4 -1348.07 PRESSAVG: 3166000 999.293 100.512 69.1707 100.512 399.47 321.243 75.7124 310.726 -1355.1 GPRESSAVG: 3166000 1002.11 107.282 62.4959 109.074 399.17 318.636 72.2024 305.808 -1352.67 TIMING: 3166000 CPU: 73662.3, 0.0234206/step Wall: 73662.3, 0.0234206/step, 18.4372 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3166000 6401.2398 12296.6149 5023.7435 236.3929 -113756.0572 1273.1291 3.4079 0.0000 35172.3511 -53349.1780 308.1583 -88521.5291 -53162.4977 308.4042 -12061.3646 80.8641 457075.9206 14.5550 16.2009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3166000 WRITING COORDINATES TO DCD FILE AT STEP 3166000 WRITING COORDINATES TO RESTART FILE AT STEP 3166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3166000 FINISHED WRITING RESTART VELOCITIES SMD 3166100 -23.0723 -5.53162 -24.797 0 0 -103.245 PRESSURE: 3166100 -10706.7 107.759 216.833 107.759 -11429.2 689.899 220.809 685.63 -13805.5 GPRESSURE: 3166100 1095.57 109.43 103.351 -103.189 629.543 500.96 172.31 509.359 -1703.32 PRESSAVG: 3166100 1023.53 24.0536 193.125 24.0536 472.53 238.158 200.864 231.865 -1429.34 GPRESSAVG: 3166100 1026.56 25.4728 194.514 15.1045 474.157 235.084 210.125 229.89 -1428.49 ENERGY: 3166100 6330.0361 12337.2728 5030.5506 244.5042 -113949.1913 1430.4562 2.2526 0.0000 35160.0744 -53414.0445 308.0507 -88574.1189 -53234.2097 308.2957 -11980.4860 7.2647 456302.3672 22.2430 24.0756 SMD 3166200 -23.517 -5.7383 -24.2863 0 0 -138.796 PRESSURE: 3166200 -10803.2 -18.8615 212.708 -18.8615 -12039.3 412.151 208.737 393.867 -13583.2 GPRESSURE: 3166200 829.534 98.0564 105.221 -51.3516 201.483 285.306 175.355 81.5565 -1497.66 PRESSAVG: 3166200 915.117 38.1699 30.0909 38.1699 458.508 268.88 31.7298 258.483 -1385.45 GPRESSAVG: 3166200 915.166 35.9525 35.6166 34.29 468.947 280.281 23.3367 271.807 -1394.14 ENERGY: 3166200 6295.5455 12201.6468 5016.8464 253.6851 -113225.9429 1063.3092 3.8306 0.0000 34944.2431 -53446.8362 306.1597 -88391.0793 -53264.1521 307.5426 -12141.8833 -155.5464 457118.8809 -3.9407 -3.3433 SMD 3166300 -23.2389 -5.4659 -24.0491 0 0 -155.349 PRESSURE: 3166300 -11144.2 -604.08 360.077 -604.08 -11403.9 536.932 352.243 524.577 -14255.6 GPRESSURE: 3166300 1208.77 -233.379 100.353 -340.203 860.468 433.327 95.9683 248.834 -1378.14 PRESSAVG: 3166300 846.515 19.3774 116.567 19.3774 556 321.682 109.946 307.965 -1414.85 GPRESSAVG: 3166300 849.836 25.1527 119.547 22.9723 549.476 309.387 112.388 301.363 -1405.37 ENERGY: 3166300 6378.6626 12321.4909 5031.9622 249.6916 -114050.1047 1594.2535 3.1651 0.0000 35008.7066 -53462.1721 306.7245 -88470.8787 -53282.5258 307.2859 -12267.8802 230.3646 455868.8824 -4.1112 -2.0188 SMD 3166400 -22.8036 -5.54245 -23.7434 0 0 -176.655 PRESSURE: 3166400 -11445.4 -280.859 14.4744 -280.859 -11448.5 714.094 22.3163 704.25 -14028.4 GPRESSURE: 3166400 856.516 -5.70407 -134.005 -289.788 600.131 313.893 -109.051 270.693 -1541.18 PRESSAVG: 3166400 851.979 -4.23977 72.5332 -4.23977 640.086 337.382 74.0922 326.239 -1500.63 GPRESSAVG: 3166400 852.154 -11.1688 68.9819 3.83748 635.583 340.705 81.6696 321.499 -1505.06 ENERGY: 3166400 6332.6604 12311.8689 4974.0891 242.7055 -113815.6322 1274.2389 1.6239 0.0000 35188.0932 -53490.3523 308.2962 -88678.4455 -53302.5112 307.9393 -12307.4368 -28.1769 457449.3635 -2.8543 -5.7755 SMD 3166500 -23.0343 -5.63326 -24.0896 0 0 -152.673 PRESSURE: 3166500 -11226.3 17.3545 411.984 17.3545 -11858.8 329.088 417.873 312.568 -13510.1 GPRESSURE: 3166500 995.107 -128.031 183.507 11.3359 567.195 144.641 287.326 262.888 -1038.75 PRESSAVG: 3166500 930.986 -12.3089 133.169 -12.3089 539.051 206.138 139.213 194.677 -1478.64 GPRESSAVG: 3166500 937.635 -18.065 126.611 -14.7221 541.544 211.042 137.653 209.205 -1489.45 ENERGY: 3166500 6375.4427 12285.1717 4956.1333 258.0845 -113966.3718 1457.4223 1.1926 0.0000 35130.0379 -53502.8867 307.7875 -88632.9246 -53318.9995 308.1698 -12198.4342 174.5161 457235.9547 -2.8666 -3.4229 SMD 3166600 -23.1693 -5.6199 -24.3302 0 0 -136.024 PRESSURE: 3166600 -11976.6 -336.725 170.97 -336.725 -12062.6 349.066 178.09 346.192 -14228 GPRESSURE: 3166600 286.755 -304.564 113.701 -436.122 387.059 -22.1431 184.927 256.676 -1991.49 PRESSAVG: 3166600 864.94 -67.7148 110.366 -67.7148 678.777 142.836 113.944 135.791 -1442.7 GPRESSAVG: 3166600 850.392 -59.2068 124.096 -75.8676 681.936 142.606 113.538 126.702 -1434 ENERGY: 3166600 6423.3226 12336.6935 5040.5486 235.4018 -113540.8723 1134.4143 1.9000 0.0000 34870.2031 -53498.3884 305.5110 -88368.5915 -53307.3847 307.8229 -12755.7271 -439.2245 457483.8042 33.6712 32.7768 SMD 3166700 -23.125 -6.06373 -24.593 0 0 -117.834 PRESSURE: 3166700 -11116.7 -142.117 92.5578 -142.117 -11626 6.42213 100.744 -4.45514 -13740.2 GPRESSURE: 3166700 1012.23 18.2285 250.786 -60.6111 533.719 112.62 33.4991 84.1367 -1403.79 PRESSAVG: 3166700 884.197 -48.2017 60.916 -48.2017 658.174 245.084 69.9262 237.604 -1519.54 GPRESSAVG: 3166700 881.52 -51.3312 58.5438 -41.2389 654.445 246.935 71.0785 228.447 -1521.09 ENERGY: 3166700 6315.5424 12314.4513 4985.5465 255.7366 -113653.5799 1230.7339 2.3983 0.0000 34992.6442 -53556.5267 306.5838 -88549.1709 -53367.1484 307.2192 -12160.9516 47.3867 456846.2710 7.6111 4.9579 SMD 3166800 -23.3348 -5.91762 -24.983 0 0 -90.8064 PRESSURE: 3166800 -11474.9 -258.48 142.801 -258.48 -11678.9 266.475 143.258 251.826 -13324.5 GPRESSURE: 3166800 639.687 21.5534 -22.7791 -134.636 678.413 161.885 94.6317 208.337 -1040.34 PRESSAVG: 3166800 926.781 -20.3027 94.0087 -20.3027 574.968 191.452 97.8346 178.722 -1468.54 GPRESSAVG: 3166800 933.569 -17.3459 93.1462 -18.2416 573.862 193.11 87.6474 188.568 -1464.98 ENERGY: 3166800 6270.5876 12262.7547 5050.5617 269.2966 -113846.8174 1379.5969 2.3717 0.0000 35094.4687 -53517.1795 307.4759 -88611.6482 -53333.2922 307.4886 -12159.4065 92.5871 456412.3923 11.0680 14.1487 SMD 3166900 -23.4508 -5.76187 -25.0671 0 0 -85.0365 PRESSURE: 3166900 -11759.5 -52.6542 430.048 -52.6542 -12423.6 590.893 422.42 575.252 -13841.9 GPRESSURE: 3166900 289.578 2.6864 254.704 95.9368 -117.914 360.082 152.184 445.581 -1740.39 PRESSAVG: 3166900 874.117 -70.5561 121.249 -70.5561 376.291 128.15 119.445 112.911 -1290.97 GPRESSAVG: 3166900 872.298 -72.2081 120.486 -68.9653 379.364 132.023 122.87 114.739 -1291.22 ENERGY: 3166900 6391.2692 12190.6193 5000.9662 256.9012 -113344.3927 1032.0290 2.9627 0.0000 35015.5348 -53454.1104 306.7843 -88469.6452 -53266.7957 307.6732 -12674.9865 -522.9085 457009.6437 -13.5215 -13.1853 SMD 3167000 -23.1433 -5.49529 -24.5291 0 0 -122.486 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3167000 -10874.9 -47.2142 97.0774 -47.2142 -11970.9 167.667 93.0799 152.791 -12954.1 GPRESSURE: 3167000 1214.22 96.1758 54.1077 -18.6872 394.084 -136.395 -91.0935 -33.3943 -827.555 PRESSAVG: 3167000 882.047 -59.94 155.663 -59.94 368.553 185.624 148.195 168.625 -1228.28 GPRESSAVG: 3167000 874.867 -65.0009 156.356 -59.6211 372.74 176.026 147.819 171.709 -1231.05 TIMING: 3167000 CPU: 73685.7, 0.0234511/step Wall: 73685.7, 0.0234511/step, 18.4547 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3167000 6362.5085 12430.7555 4996.4436 242.3362 -113547.1114 1249.4894 2.6659 0.0000 34966.6366 -53296.2757 306.3559 -88262.9123 -53115.7407 307.7794 -11933.3171 260.2488 456449.0035 7.4402 5.5199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3167000 WRITING COORDINATES TO DCD FILE AT STEP 3167000 WRITING COORDINATES TO RESTART FILE AT STEP 3167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3167000 FINISHED WRITING RESTART VELOCITIES SMD 3167100 -22.741 -5.62088 -24.2456 0 0 -142.253 PRESSURE: 3167100 -10962.5 -225.354 -174.179 -225.354 -11816.5 -88.5037 -169.391 -98.4531 -14141.8 GPRESSURE: 3167100 1044.64 -12.9246 -55.4196 -251.052 303.417 -34.4174 -152.535 -30.2869 -1832.85 PRESSAVG: 3167100 878.845 -32.2058 62.4656 -32.2058 354.188 127.253 60.4136 116.26 -1258.95 GPRESSAVG: 3167100 888.214 -24.2207 64.4291 -37.9771 342.946 127.065 66.2663 115.292 -1263.38 ENERGY: 3167100 6324.3565 12163.6413 4983.7692 270.9853 -113580.1266 1312.0996 1.8915 0.0000 35092.9098 -53430.4734 307.4622 -88523.3832 -53240.9369 307.6519 -12306.9465 -161.6000 455867.4512 -8.6399 -10.7409 SMD 3167200 -22.8381 -5.64048 -24.1373 0 0 -149.846 PRESSURE: 3167200 -11141 -43.7815 -175.169 -43.7815 -11371.6 -28.9341 -186.164 -33.7294 -13968.1 GPRESSURE: 3167200 859.818 -150.271 -33.1844 -9.29591 791.24 189.489 -178.388 52.0238 -1447.58 PRESSAVG: 3167200 810.766 56.495 100.93 56.495 499.213 105.34 96.7259 97.7916 -1319.63 GPRESSAVG: 3167200 807.457 56.6774 94.4308 62.4538 511.956 105.898 91.8203 96.8829 -1312.72 ENERGY: 3167200 6420.8829 12178.1241 4998.8676 239.9577 -113833.1315 1487.2803 1.2746 0.0000 35097.0453 -53409.6990 307.4985 -88506.7443 -53229.9228 307.8460 -12160.2379 67.8248 455551.1671 -3.2157 2.2296 SMD 3167300 -23.4451 -5.62997 -24.2847 0 0 -139.672 PRESSURE: 3167300 -11124.3 -202.057 -42.4275 -202.057 -11207.5 -417.724 -50.1594 -421.683 -13788.7 GPRESSURE: 3167300 1040.41 -44.603 -33.508 -293.036 808.513 -326.246 -177.418 -68.7928 -1316.04 PRESSAVG: 3167300 805.101 -13.1838 81.7596 -13.1838 595.605 -28.4378 68.4242 -31.6871 -1324.54 GPRESSAVG: 3167300 818.429 -19.3887 82.0234 -19.7863 592.104 -26.8767 70.2727 -29.5256 -1327.08 ENERGY: 3167300 6312.7503 12160.6838 5057.3253 264.8423 -113473.8078 1204.8351 1.8336 0.0000 35010.5729 -53460.9645 306.7409 -88471.5374 -53273.1897 307.7119 -12040.1843 177.6248 455478.2168 25.3894 27.8173 SMD 3167400 -23.5768 -5.64594 -24.0952 0 0 -152.911 PRESSURE: 3167400 -11280.6 95.8669 -92.8287 95.8669 -11889.7 -314.503 -93.8325 -318.646 -13813.2 GPRESSURE: 3167400 1054.88 108.636 -77.4508 141.52 351.803 -341.277 -290.921 -147.365 -1323.32 PRESSAVG: 3167400 867.137 -74.033 22.8764 -74.033 503.818 21.0355 21.2382 16.943 -1386.13 GPRESSAVG: 3167400 854.166 -80.1121 21.8364 -74.0111 506.04 24.196 13.0187 20.4123 -1385.91 ENERGY: 3167400 6325.5586 12164.1314 4979.2494 262.1605 -113627.6086 1281.8489 2.1141 0.0000 35214.5812 -53397.9647 308.5283 -88612.5459 -53214.9995 307.8656 -12327.8483 27.7860 454250.2199 -5.0580 -8.5689 SMD 3167500 -23.3473 -5.42128 -23.9292 0 0 -164.515 PRESSURE: 3167500 -11235.3 -191.214 -37.8317 -191.214 -11517.9 21.7091 -37.9441 14.5157 -13138.3 GPRESSURE: 3167500 1058.79 5.16509 -32.7892 -23.7378 613.104 85.6824 27.5807 79.2332 -1082.77 PRESSAVG: 3167500 881.959 -35.8708 -31.3283 -35.8708 569.354 5.39945 -30.4539 -4.41833 -1425.4 GPRESSAVG: 3167500 880.239 -38.2769 -31.7575 -27.3696 564.358 9.86027 -23.0649 -7.29732 -1430.44 ENERGY: 3167500 6350.5580 12281.0516 4992.5460 238.9492 -113668.6045 1205.5501 1.8898 0.0000 35059.7999 -53538.2599 307.1722 -88598.0598 -53357.4986 308.2408 -11963.8280 196.3757 455120.5157 8.6379 4.7195 SMD 3167600 -23.3355 -5.75731 -24.0017 0 0 -159.546 PRESSURE: 3167600 -11638.3 96.9588 435.156 96.9588 -11900.5 68.6064 445.12 62.0023 -13767.2 GPRESSURE: 3167600 581.055 97.7171 119.659 188.657 414.35 51.9957 128.748 289.601 -1461.6 PRESSAVG: 3167600 715.318 -48.4281 87.8685 -48.4281 663.045 39.1415 91.3557 35.1162 -1358.97 GPRESSAVG: 3167600 721.163 -36.293 85.5743 -57.7103 668.218 37.6966 99.5083 24.7132 -1356.65 ENERGY: 3167600 6424.6886 12368.4225 5008.9971 236.9989 -113589.4864 1066.1925 1.9258 0.0000 34941.0730 -53541.1880 306.1320 -88482.2610 -53354.3822 307.8460 -12435.3279 -155.3982 455334.8135 6.4657 10.9086 SMD 3167700 -23.1905 -5.64171 -23.6559 0 0 -183.643 PRESSURE: 3167700 -10928.2 -74.3383 205.741 -74.3383 -11145.9 102.3 203.555 98.4115 -13834.8 GPRESSURE: 3167700 1343.54 -253.164 244.434 -47.3307 1143.66 6.92608 77.9619 -8.21193 -1213.65 PRESSAVG: 3167700 742.328 -8.73729 126.214 -8.73729 637.135 91.7948 133.289 88.4084 -1419.34 GPRESSAVG: 3167700 742.856 -13.2725 131.372 -12.325 628.797 85.6712 113.31 101.767 -1421.2 ENERGY: 3167700 6421.8912 12191.4593 4933.5177 235.2084 -113567.6493 1353.8391 1.2793 0.0000 34838.0001 -53592.4542 305.2289 -88430.4543 -53412.9048 307.3654 -11969.6608 424.5159 454793.4336 -13.2920 -16.5149 SMD 3167800 -22.8718 -5.65579 -23.608 0 0 -187.035 PRESSURE: 3167800 -11633.9 -195.576 267.11 -195.576 -11970.1 486.574 270.085 473.69 -13792.7 GPRESSURE: 3167800 496.973 -281.572 86.5882 -46.2351 155.824 240.213 213.557 327.96 -1324.01 PRESSAVG: 3167800 805.902 -80.8288 115.042 -80.8288 628.739 210.529 115.036 200.416 -1452.43 GPRESSAVG: 3167800 802.403 -89.7895 118.979 -74.7751 624.854 205.689 119.809 197.543 -1442.32 ENERGY: 3167800 6336.6222 12289.6717 5007.2645 246.1404 -113694.0082 1148.3487 2.0800 0.0000 35051.7300 -53612.1507 307.1015 -88663.8807 -53432.5235 307.7557 -12465.5974 -223.7383 455642.0147 -5.9299 -5.0208 SMD 3167900 -22.9531 -5.974 -23.7956 0 0 -174.071 PRESSURE: 3167900 -11506.9 163.455 32.7278 163.455 -11607.5 296.927 27.3366 292.802 -13894.9 GPRESSURE: 3167900 561.238 -115.47 11.6744 -96.8166 518.956 157.965 -119.126 369.336 -1441.2 PRESSAVG: 3167900 792.881 -81.702 86.6834 -81.702 627.683 179.532 81.3511 175.197 -1411.88 GPRESSAVG: 3167900 798.043 -80.5582 89.6298 -80.42 623.208 187.819 94.6604 171.652 -1416.52 ENERGY: 3167900 6346.0817 12125.0666 5021.6842 252.0869 -113702.1104 1255.0792 2.0772 0.0000 35020.3641 -53679.6705 306.8266 -88700.0347 -53491.6874 307.6710 -12336.4311 -120.3342 454824.7431 2.8940 1.5772 SMD 3168000 -22.9412 -5.30705 -24.1819 0 0 -147.303 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3168000 -11256.2 295.163 -0.783361 295.163 -11272.4 -144.57 -3.04609 -158.525 -13361.9 GPRESSURE: 3168000 1232.64 -103.466 -12.6944 -126.536 922.593 -341.425 146.081 -152.881 -910.17 PRESSAVG: 3168000 825.696 -59.1643 153.371 -59.1643 600.627 149.037 150.346 139.858 -1428.78 GPRESSAVG: 3168000 819.803 -56.1337 144.028 -63.5529 609.426 150.757 142.205 150.293 -1424.25 TIMING: 3168000 CPU: 73709, 0.0233201/step Wall: 73709, 0.0233201/step, 18.3452 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3168000 6286.0676 12042.2961 5025.0867 255.1599 -113628.6484 1383.1239 2.2342 0.0000 34957.1840 -53677.4961 306.2731 -88634.6801 -53491.4361 306.5608 -11963.5217 415.0193 454013.6467 -0.8193 1.6605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3168000 WRITING COORDINATES TO DCD FILE AT STEP 3168000 WRITING COORDINATES TO RESTART FILE AT STEP 3168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3168000 FINISHED WRITING RESTART VELOCITIES SMD 3168100 -23.2589 -5.7843 -23.9135 0 0 -166.019 PRESSURE: 3168100 -11637.2 286.088 169.459 286.088 -11642.7 105.43 171.312 86.8549 -14066.8 GPRESSURE: 3168100 546.594 9.92998 163.407 113.931 293.578 3.29166 110.229 -26.3707 -1679.73 PRESSAVG: 3168100 799.248 -73.0663 124.804 -73.0663 588.128 42.8903 123.803 25.863 -1450.43 GPRESSAVG: 3168100 796.242 -74.3517 123.873 -73.1844 595.046 40.6121 131.34 6.41345 -1449.59 ENERGY: 3168100 6394.4082 12087.9822 4992.3910 247.2804 -113417.2581 976.0655 2.3760 0.0000 35127.3049 -53589.4498 307.7636 -88716.7547 -53410.6879 307.6875 -12448.9212 -279.8532 455226.7268 -21.0193 -19.4326 SMD 3168200 -23.5046 -5.83125 -24.604 0 0 -118.112 PRESSURE: 3168200 -11368.8 -135.569 -96.4952 -135.569 -11726.5 319.89 -104.424 307.96 -13656.6 GPRESSURE: 3168200 783.844 -97.4196 -37.793 -91.3934 581.151 191.653 -150.495 237.423 -1411.77 PRESSAVG: 3168200 801.447 -121.353 72.9734 -121.353 648.427 150.213 66.9331 136.964 -1346.06 GPRESSAVG: 3168200 803.16 -117.229 77.7623 -108.784 645.1 144.534 53.3877 143.907 -1347.56 ENERGY: 3168200 6348.9035 12125.1643 5027.0426 255.0695 -113828.5155 1397.2443 1.8877 0.0000 35043.3650 -53629.8386 307.0282 -88673.2035 -53449.7495 307.3272 -12250.6582 -15.5903 454667.2987 34.6034 33.5682 LDB: ============= START OF LOAD BALANCING ============== 73758.1 LDB: ============== END OF LOAD BALANCING =============== 73758.1 SMD 3168300 -23.274 -5.75878 -24.7968 0 0 -104.787 PRESSURE: 3168300 -12194.3 -54.4292 50.2087 -54.4292 -11379.7 212.4 42.9016 211.374 -13790.2 GPRESSURE: 3168300 558.563 -179.037 160.746 -129.349 1022.2 142.283 168.092 84.9017 -1263.54 PRESSAVG: 3168300 716.42 -45.9343 156.615 -45.9343 610.168 140.366 152.537 132.657 -1292.19 GPRESSAVG: 3168300 721.331 -46.3869 157.106 -55.766 615.284 143.713 159.853 127.33 -1296.47 ENERGY: 3168300 6304.2658 12294.5564 4976.9998 258.1026 -113923.8668 1509.5940 1.2992 0.0000 34965.1496 -53613.8995 306.3429 -88579.0491 -53434.2510 307.1290 -12454.7434 105.7414 453827.9536 11.4672 13.3828 LDB: ============= START OF LOAD BALANCING ============== 73760.4 LDB: TIME 73760.4 LOAD: AVG 1.53875 MAX 1.58329 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25679 LDB: TIME 73760.4 LOAD: AVG 1.53875 MAX 1.58329 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25679 LDB: ============== END OF LOAD BALANCING =============== 73760.4 SMD 3168400 -23.4118 -5.70297 -24.6761 0 0 -113.247 PRESSURE: 3168400 -11441.6 -255.657 61.1831 -255.657 -11442.2 190.416 52.3924 186.899 -13256.4 GPRESSURE: 3168400 927.591 5.92206 43.631 -16.5735 938.518 144.215 112.168 23.8329 -1038.39 PRESSAVG: 3168400 757.353 -25.4878 166.112 -25.4878 513.986 276.402 159.275 273.394 -1305.63 GPRESSAVG: 3168400 756.718 -22.9224 162.432 -26.5151 510.825 273.441 163.989 285.568 -1301.62 ENERGY: 3168400 6298.3382 12139.1467 4944.5362 242.2832 -113456.6531 1113.1206 1.6254 0.0000 35091.4160 -53626.1868 307.4492 -88717.6028 -53442.9197 307.2544 -12046.7386 275.9055 455022.7239 -11.4313 -11.3608 SMD 3168500 -23.5469 -5.26013 -24.4385 0 0 -129.825 PRESSURE: 3168500 -12210.1 73.6701 157.048 73.6701 -12523.6 63.9207 159.156 56.6585 -13441.9 GPRESSURE: 3168500 221.148 365.315 192.295 352.157 72.0252 69.7214 173.56 58.734 -1277.44 PRESSAVG: 3168500 764.141 -8.93527 178.881 -8.93527 460.116 161.562 175.012 157.307 -1154.3 GPRESSAVG: 3168500 759.563 -20.143 191.424 -1.00402 456.288 157.903 164.718 156.849 -1160.03 ENERGY: 3168500 6310.5623 12153.7606 4990.5744 240.2370 -113183.0583 887.7016 2.6277 0.0000 34950.9926 -53646.6020 306.2189 -88597.5946 -53468.3060 307.2283 -12725.1852 -328.0890 455552.8351 23.3206 18.6084 SMD 3168600 -23.2577 -4.73941 -24.0009 0 0 -160.298 PRESSURE: 3168600 -11968.3 3.52163 210.757 3.52163 -12430 513.981 221.679 507.223 -13746 GPRESSURE: 3168600 489.972 18.0127 107.944 271.939 -145.279 288.37 99.4531 325.187 -1536.61 PRESSAVG: 3168600 731.571 13.845 135.928 13.845 524.857 122.29 139.036 112.243 -1289.72 GPRESSAVG: 3168600 730.65 28.2118 125.139 -5.90596 533.791 125.231 136.194 110.233 -1286.73 ENERGY: 3168600 6457.2896 12200.7682 4932.4093 232.0515 -113547.8619 1103.2522 3.4271 0.0000 34959.1206 -53659.5435 306.2901 -88618.6641 -53473.0484 306.8002 -12714.7478 -397.3052 455372.5539 -11.0966 -7.4282 SMD 3168700 -22.7501 -4.9402 -24.1873 0 0 -147.416 PRESSURE: 3168700 -11634.2 -297.912 204.077 -297.912 -11983.9 91.5975 209.373 79.3067 -14313.6 GPRESSURE: 3168700 417.693 -83.5058 253.098 -140.872 -94.3256 -102.45 239.735 -82.5297 -2116.45 PRESSAVG: 3168700 725.661 -80.3746 173.322 -80.3746 526.996 202.597 179.116 195.43 -1291.16 GPRESSAVG: 3168700 728.292 -86.5839 185.594 -76.4564 519.961 216.456 179.633 189.967 -1296.36 ENERGY: 3168700 6324.4653 12283.5269 4986.8101 237.3316 -113406.8710 984.4917 2.5732 0.0000 34946.8681 -53640.8040 306.1827 -88587.6721 -53456.1652 307.9866 -12643.8836 -597.6941 455317.2007 -12.8352 -16.0366 SMD 3168800 -22.8198 -5.41044 -24.0608 0 0 -156.274 PRESSURE: 3168800 -11513.3 34.4522 262.694 34.4522 -11638.7 385.207 272.014 375.928 -13513.2 GPRESSURE: 3168800 939.736 -78.8802 110.204 40.9007 579.544 217.944 246.89 33.4926 -1314.61 PRESSAVG: 3168800 677.605 -24.0154 72.5679 -24.0154 623.945 142.807 78.7925 130.655 -1341.52 GPRESSAVG: 3168800 685.301 -23.2644 52.868 -19.2331 618.388 128.421 97.8694 137.338 -1340.55 ENERGY: 3168800 6222.1360 12297.3724 4963.0552 244.2344 -113538.5328 1251.4815 2.0183 0.0000 35042.6091 -53515.6258 307.0215 -88558.2349 -53324.5776 307.7787 -12221.7403 68.2221 455673.0638 -13.3235 -12.2856 SMD 3168900 -23.5068 -5.5504 -24.523 0 0 -124.231 PRESSURE: 3168900 -11419.1 381.039 -97.0981 381.039 -11745.2 -1.10302 -89.4142 -12.4811 -13174.9 GPRESSURE: 3168900 881.539 276.469 61.0967 117.719 742.246 32.0563 -70.7922 -87.8538 -1106.79 PRESSAVG: 3168900 692.871 -34.9416 92.7422 -34.9416 537.309 119.2 102.659 109.73 -1196.84 GPRESSAVG: 3168900 687.298 -45.7464 106.805 -35.149 549.798 109.718 86.6911 102.302 -1192.65 ENERGY: 3168900 6290.3920 12261.7496 4940.0564 243.0890 -113524.9394 1181.4157 2.7130 0.0000 35162.3174 -53443.2064 308.0704 -88605.5237 -53260.4994 307.9075 -12113.0650 172.3326 455806.1396 11.1118 14.8138 SMD 3169000 -23.3771 -5.65956 -24.9436 0 0 -95.0778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3169000 -11528.4 171.733 -36.2157 171.733 -11767.1 110.759 -31.7897 91.8435 -13447.9 GPRESSURE: 3169000 796.454 5.96095 80.4122 -141.256 595.74 139.329 -20.4025 299.79 -1411.59 PRESSAVG: 3169000 646.351 -62.7178 97.1113 -62.7178 731.037 102.813 103.757 87.1815 -1292.75 GPRESSAVG: 3169000 649.941 -49.9024 100.719 -59.1786 718.888 121.033 113.712 92.3242 -1294.66 TIMING: 3169000 CPU: 73732.3, 0.0232658/step Wall: 73732.3, 0.0232658/step, 18.296 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3169000 6394.2126 12190.2681 4961.9532 248.1373 -113425.0169 1117.4598 2.3119 0.0000 35135.6867 -53374.9873 307.8370 -88510.6740 -53191.1998 308.1617 -12247.8093 -6.4652 456203.5353 28.2118 24.7227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3169000 WRITING COORDINATES TO DCD FILE AT STEP 3169000 WRITING COORDINATES TO RESTART FILE AT STEP 3169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3169000 FINISHED WRITING RESTART VELOCITIES SMD 3169100 -23.3274 -5.40072 -24.7269 0 0 -110.201 PRESSURE: 3169100 -11676.4 70.3427 283.59 70.3427 -12085.3 179.184 285.45 157.33 -13842.4 GPRESSURE: 3169100 371.411 103.843 140.914 -17.9992 123.676 18.9782 76.0586 245.908 -1699.32 PRESSAVG: 3169100 723.07 -67.4631 108.292 -67.4631 545.307 67.1898 108.698 45.037 -1245.54 GPRESSAVG: 3169100 713.149 -70.7136 95.9387 -68.1078 552.039 56.8612 101.092 52.5525 -1250.49 ENERGY: 3169100 6516.0981 12167.1993 4990.2892 256.7921 -113391.2808 989.2305 2.8918 0.0000 35006.2248 -53462.5550 306.7028 -88468.7798 -53286.8354 308.2106 -12534.6706 -401.4111 456344.5384 7.6134 4.8987 SMD 3169200 -22.8907 -5.46369 -24.521 0 0 -124.573 PRESSURE: 3169200 -11432 62.8924 534.107 62.8924 -11389.1 58.2933 533.962 38.0229 -13350.6 GPRESSURE: 3169200 601.538 57.6483 135.369 -27.5645 597.126 146.189 343.362 194.013 -1251.78 PRESSAVG: 3169200 737.426 -95.7968 131.824 -95.7968 619.414 100.874 135.05 78.1149 -1412.15 GPRESSAVG: 3169200 738.744 -97.8602 138.202 -86.1214 618.952 111.439 128.121 76.6274 -1401.57 ENERGY: 3169200 6350.0565 12074.3055 4943.9205 261.5374 -113635.1350 1283.3552 2.0576 0.0000 35256.8687 -53463.0336 308.8988 -88719.9023 -53276.7731 308.4912 -12057.2391 -17.7053 456288.6396 -18.4364 -14.6261 SMD 3169300 -23.0861 -5.47152 -24.7619 0 0 -107.91 PRESSURE: 3169300 -11223.4 150.583 284.564 150.583 -11471.2 -44.0611 289.409 -66.2253 -12962.5 GPRESSURE: 3169300 505.215 45.9694 217.356 55.713 465.003 5.74719 198.376 -17.7991 -1244.56 PRESSAVG: 3169300 563.533 -1.27369 85.6503 -1.27369 609.155 33.8934 87.5685 14.4096 -1173.76 GPRESSAVG: 3169300 567.885 7.80039 85.7002 -15.9745 604.249 34.3948 106.082 14.4011 -1187.79 ENERGY: 3169300 6356.7801 12100.1522 4976.7707 248.4455 -113382.1191 1141.0607 2.7406 0.0000 35097.6932 -53458.4760 307.5042 -88556.1692 -53269.5366 307.1247 -11885.7011 -91.4473 455867.7700 -0.3578 -5.2200 SMD 3169400 -23.3782 -5.9755 -24.8638 0 0 -100.896 PRESSURE: 3169400 -11169.8 -124.042 -291.287 -124.042 -11632 231.546 -279.937 215.559 -13633.5 GPRESSURE: 3169400 828.911 -248.527 -260.004 -266.804 536.192 224.236 -93.1895 198.582 -1418.52 PRESSAVG: 3169400 657.78 -67.2489 107.083 -67.2489 623.169 81.1692 111.955 62.9027 -1349.71 GPRESSAVG: 3169400 664.929 -70.9273 109.174 -56.6906 626.333 81.5943 116.271 51.7757 -1344.24 ENERGY: 3169400 6365.4920 12226.8419 4924.0039 241.1174 -113672.9765 1317.6676 1.7486 0.0000 35206.6094 -53389.4957 308.4584 -88596.1051 -53211.4858 308.0213 -12145.0808 -17.8061 455066.6447 -22.9209 -17.6593 SMD 3169500 -23.911 -5.90172 -24.8662 0 0 -100.803 PRESSURE: 3169500 -11605.3 65.1993 -165.062 65.1993 -11053.1 -193.11 -158.932 -207.855 -13396.7 GPRESSURE: 3169500 612.778 -33.3845 -37.0435 11.2826 1026.34 -137.748 -156.041 -158.643 -1207.7 PRESSAVG: 3169500 713.059 -91.3466 7.16786 -91.3466 728.787 96.8786 15.5034 80.0602 -1406.69 GPRESSAVG: 3169500 717.922 -91.7811 -1.02966 -93.8854 733.651 84.1018 11.3903 82.59 -1398.06 ENERGY: 3169500 6298.1294 12154.9635 4976.9364 264.2714 -113623.6495 1322.1813 1.6294 0.0000 35241.1357 -53364.4023 308.7609 -88605.5381 -53174.6483 308.4033 -12018.3965 143.8058 455453.6176 11.7191 17.8374 SMD 3169600 -23.9497 -5.63219 -24.5551 0 0 -122.488 PRESSURE: 3169600 -12320.7 -140.736 237.58 -140.736 -11447.1 136.731 256.222 104.826 -13678.1 GPRESSURE: 3169600 290.116 180.663 162.27 -52.0278 545.57 143.143 174.757 113.324 -1335.53 PRESSAVG: 3169600 587.316 -4.0171 62.0074 -4.0171 670.788 49.0462 73.8866 27.1577 -1328.47 GPRESSAVG: 3169600 584.456 -8.9452 74.3173 -12.4422 667.876 57.949 56.1361 33.8065 -1329.46 ENERGY: 3169600 6298.7623 12193.5802 4983.9902 249.3751 -113392.4396 1219.5609 3.5899 0.0000 35075.6090 -53367.9721 307.3107 -88443.5811 -53179.1652 308.1151 -12481.9560 -166.6139 455045.7983 -23.4539 -25.7094 SMD 3169700 -23.6209 -5.64089 -23.9692 0 0 -163.261 PRESSURE: 3169700 -12228.3 90.2356 67.634 90.2356 -11558.3 342.446 90.7694 316.64 -13039.8 GPRESSURE: 3169700 948.418 127.939 -48.3924 54.2121 1144.21 41.3854 39.581 94.7525 -632.773 PRESSAVG: 3169700 554.063 -8.7793 18.8053 -8.7793 744.678 88.8817 40.1096 57.8044 -1161.54 GPRESSAVG: 3169700 557.571 2.95414 5.17469 -6.31109 752.263 86.3137 56.2258 49.7955 -1173.59 ENERGY: 3169700 6506.4023 12222.1700 4980.4351 230.8460 -113635.4256 1436.0252 4.2968 0.0000 34936.0652 -53319.1851 306.0881 -88255.2503 -53139.3610 308.5557 -12275.4617 486.6169 454704.4896 45.7332 45.4136 SMD 3169800 -23.3403 -5.34153 -24.0379 0 0 -158.558 PRESSURE: 3169800 -12416.7 135.821 36.474 135.821 -12546.4 183.617 61.1195 172.356 -14154.7 GPRESSURE: 3169800 92.6729 -20.638 33.8811 65.0452 20.2206 112.481 41.0824 -157.273 -1815.42 PRESSAVG: 3169800 711.541 18.3419 -43.3095 18.3419 695.17 72.1546 -17.1699 52.6771 -1370.72 GPRESSAVG: 3169800 698.639 5.96438 -38.2045 30.7817 684.054 65.7963 -14.8607 65.6968 -1368.46 ENERGY: 3169800 6508.5093 12169.6669 4950.7025 256.2861 -113431.6646 1185.9964 4.7771 0.0000 35132.8610 -53222.8653 307.8123 -88355.7263 -53033.3653 308.6205 -13039.2791 -567.5102 455610.8188 11.9958 4.7442 SMD 3169900 -23.7365 -5.54428 -23.9698 0 0 -163.361 PRESSURE: 3169900 -11125.8 63.0835 -547.766 63.0835 -11582.2 -170.219 -527.334 -181.245 -13078.5 GPRESSURE: 3169900 848.528 -62.9052 -281.158 -157.423 647.783 -103.25 -367.543 -120.118 -1008.93 PRESSAVG: 3169900 760.386 63.0747 -4.23199 63.0747 597.842 121.522 19.1505 109.291 -1395.02 GPRESSAVG: 3169900 748.809 51.259 9.10753 59.5915 599.289 131.415 11.7158 96.6182 -1397.25 ENERGY: 3169900 6365.4620 12304.3575 4945.4520 239.4550 -113403.8800 1321.7896 2.6296 0.0000 34994.7465 -53229.9878 306.6022 -88224.7343 -53047.4317 308.1558 -11928.8209 162.4593 455720.4756 -12.2644 -16.3832 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3170000 -23.6313 -5.73666 -24.2081 0 0 -146.872 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3170000 -11981.2 -36.2731 -233.594 -36.2731 -11668.7 386.934 -216.85 369.757 -13649.1 GPRESSURE: 3170000 257.804 -78.0364 -180.628 -22.0563 239.008 412.988 -138.438 343.952 -1779.57 PRESSAVG: 3170000 614.885 66.5672 -32.0085 66.5672 697.708 148.288 -13.427 136.479 -1367.31 GPRESSAVG: 3170000 632.246 77.0587 -48.0693 48.6233 694.316 142.737 -6.0173 148.625 -1368.48 TIMING: 3170000 CPU: 73755.7, 0.0233575/step Wall: 73755.7, 0.0233575/step, 18.3616 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170000 6373.6958 12309.2955 4988.3376 246.9476 -113221.5061 968.2980 1.5905 0.0000 35200.8538 -53132.4874 308.4080 -88333.3412 -52945.3399 308.3603 -12433.0031 -427.5844 455282.4809 -18.2386 -13.9742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3170000 WRITING COORDINATES TO DCD FILE AT STEP 3170000 WRITING COORDINATES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART VELOCITIES SMD 3170100 -23.8691 -5.75982 -24.3928 0 0 -134.11 PRESSURE: 3170100 -11717.1 78.6478 -116.934 78.6478 -11911.8 -168.218 -92.7759 -184.73 -13640.1 GPRESSURE: 3170100 328.071 64.5279 32.5244 21.8441 310.702 -52.4354 -116.092 -111.381 -1572.19 PRESSAVG: 3170100 700.798 32.1964 15.7017 32.1964 660.621 74.1879 31.9669 54.5117 -1347.01 GPRESSAVG: 3170100 701.725 47.508 19.1985 33.2263 664.137 89.3711 30.0194 49.4655 -1342.06 ENERGY: 3170100 6413.2365 12142.0119 4958.5885 249.3814 -113340.4072 1196.5688 1.8371 0.0000 35252.1867 -53126.5965 308.8577 -88378.7831 -52939.8345 309.1863 -12423.0120 -311.1407 455223.4063 4.8042 7.9337 SMD 3170200 -23.6188 -6.25103 -25.2179 0 0 -76.8506 PRESSURE: 3170200 -10791.7 349.482 -71.5689 349.482 -11079.3 233.548 -37.3498 224.616 -12640 GPRESSURE: 3170200 1527.8 318.389 -110.39 79.6263 1217.62 -39.1781 -106.342 136.234 -481.376 PRESSAVG: 3170200 680.366 20.9995 114.194 20.9995 618.457 27.964 141.843 13.8988 -1373.02 GPRESSAVG: 3170200 680.243 0.631635 112.932 29.0708 628.597 8.68395 139.433 9.1981 -1376.75 ENERGY: 3170200 6363.7789 12186.2421 4933.8198 278.5900 -113599.6848 1519.6998 2.1759 0.0000 35274.4699 -53040.9084 309.0530 -88315.3783 -52858.1689 309.3547 -11503.6435 754.6800 454127.8846 -24.7333 -22.6380 SMD 3170300 -23.436 -6.1862 -25.0502 0 0 -88.5744 PRESSURE: 3170300 -11823.7 -35.0421 -7.12978 -35.0421 -11822.7 420.044 25.4785 413.015 -13357.8 GPRESSURE: 3170300 466.032 -126.479 35.0632 -213.242 338.358 317.682 155.099 199.242 -1505.42 PRESSAVG: 3170300 762.319 116.383 56.9081 116.383 676.762 125.114 90.9749 119.474 -1398.82 GPRESSAVG: 3170300 764.676 129.868 69.6227 109.014 671.03 134.774 82.94 119.196 -1399.1 ENERGY: 3170300 6412.9750 12202.0699 4962.5472 250.0745 -113270.2500 1055.6716 2.7103 0.0000 35287.5796 -53096.6219 309.1678 -88384.2015 -52910.1408 309.0354 -12334.7405 -233.6782 456267.0800 13.4210 12.2020 SMD 3170400 -23.3144 -5.68938 -24.5227 0 0 -125.294 PRESSURE: 3170400 -11560.2 197.087 1.50267 197.087 -11365.7 96.4293 34.7894 96.6722 -13112.8 GPRESSURE: 3170400 1066.59 -50.2149 81.0459 -24.3035 976.989 8.02371 73.9309 120.034 -971.702 PRESSAVG: 3170400 671.14 -38.7287 16.5341 -38.7287 513.032 99.4493 47.4541 98.0255 -1204.37 GPRESSAVG: 3170400 669.589 -37.1348 6.9016 -36.1719 512.306 93.5244 59.8515 103.259 -1203.07 ENERGY: 3170400 6367.2228 12349.5239 4933.6166 244.1229 -113293.6194 1169.3905 3.8322 0.0000 35217.4231 -53008.4873 308.5532 -88225.9104 -52818.4528 308.7643 -12012.9141 357.2922 455778.8019 -6.7319 -7.0591 SMD 3170500 -23.0542 -5.86895 -24.4818 0 0 -128.204 PRESSURE: 3170500 -12035.6 -107.419 -159.613 -107.419 -11164.6 496.956 -129.443 498.877 -13905.5 GPRESSURE: 3170500 338.521 -275.81 -60.606 -242.666 711.207 130.068 -262.072 234.933 -1738.84 PRESSAVG: 3170500 659.142 21.9612 111.04 21.9612 605.395 136.969 141.777 139.022 -1251.8 GPRESSAVG: 3170500 652.848 19.2202 110.323 31.8562 593.002 132.931 139.152 133.654 -1246.45 ENERGY: 3170500 6461.2542 12392.8583 4955.4638 244.2632 -113456.9448 1313.0205 2.5644 0.0000 35027.3030 -53060.2175 306.8874 -88087.5204 -52882.2363 310.0976 -12368.5788 -229.7045 455953.2358 4.2445 -0.2017 SMD 3170600 -23.5059 -5.84295 -24.4658 0 0 -129.381 PRESSURE: 3170600 -11724.1 -238.539 186.21 -238.539 -11013.2 401.845 216.122 397.685 -13037.8 GPRESSURE: 3170600 539.066 -86.2515 33.8444 -139.691 608.119 98.0337 -19.4977 358.058 -1232.74 PRESSAVG: 3170600 550.139 -28.7128 54.1706 -28.7128 670.662 192.506 84.6854 196.629 -1301.08 GPRESSAVG: 3170600 549.897 -24.861 54.2927 -32.1746 677.424 195.88 78.88 197.237 -1307.4 ENERGY: 3170600 6422.2741 12236.8269 4942.8182 268.4195 -113123.4837 1081.4062 1.7041 0.0000 35130.7702 -53039.2644 307.7940 -88170.0346 -52853.2164 309.3657 -11925.0367 -28.5195 456534.9529 -26.7598 -26.6933 SMD 3170700 -23.4414 -6.04114 -24.7426 0 0 -110.224 PRESSURE: 3170700 -11158.2 -35.8637 221.211 -35.8637 -10674.6 361.349 237.777 355.203 -13231.8 GPRESSURE: 3170700 1375.7 192.895 186.896 -53.1276 1297.66 -43.7818 151.104 93.3395 -875.407 PRESSAVG: 3170700 735.635 -111.886 98.068 -111.886 520.943 175.745 122.434 172.795 -1278.86 GPRESSAVG: 3170700 736.221 -112.983 100.084 -121.172 521.106 180.381 121.536 174.688 -1273.26 ENERGY: 3170700 6428.6638 12216.4625 4981.2904 250.2256 -113438.6056 1302.8839 1.0211 0.0000 34999.9904 -53258.0680 306.6481 -88258.0584 -53076.6874 308.5370 -11688.2093 599.3164 455237.4067 -7.4270 -5.3107 SMD 3170800 -23.4132 -6.12781 -25.0644 0 0 -87.9298 PRESSURE: 3170800 -11464.3 -62.9063 484.104 -62.9063 -11665.6 604.537 481.546 597.898 -13975.4 GPRESSURE: 3170800 841.247 237.295 329.144 84.7705 405.315 231.945 48.2179 420.527 -1532.95 PRESSAVG: 3170800 666.271 12.9282 96.5143 12.9282 499.18 152.082 104.433 146.906 -1218.89 GPRESSAVG: 3170800 669.116 6.60954 90.6295 29.3859 508.316 153.296 96.4648 149.856 -1215.13 ENERGY: 3170800 6337.6584 12355.5911 4989.3638 237.8850 -113759.2238 1324.7994 0.5630 0.0000 35288.3022 -53225.0610 309.1742 -88513.3631 -53036.6713 308.5469 -12368.4128 -95.4615 455400.5794 -17.8131 -12.5661 SMD 3170900 -23.6504 -6.19457 -24.9533 0 0 -95.7228 PRESSURE: 3170900 -11677.3 -207.503 -90.7164 -207.503 -11295.3 88.6061 -87.6747 87.1097 -13124 GPRESSURE: 3170900 695.503 -231.727 -61.0357 -163.575 876.72 -120.795 -231.574 -101.903 -781.331 PRESSAVG: 3170900 584.117 9.89226 84.0223 9.89226 624.68 136.599 82.7753 133.375 -1241.23 GPRESSAVG: 3170900 587.054 11.7394 81.9996 7.68561 622.166 140.509 88.6097 122.809 -1240.65 ENERGY: 3170900 6354.7420 12258.1714 4943.4777 238.0848 -113502.6813 1269.3471 2.2179 0.0000 35108.9810 -53327.6594 307.6031 -88436.6404 -53144.2919 308.5503 -12032.2124 263.6306 455224.2196 -10.8113 -10.4751 SMD 3171000 -23.3584 -6.19323 -25.139 0 0 -82.8917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3171000 -11759.5 -55.8534 358.777 -55.8534 -12520.6 154.657 367.722 157.238 -14265.4 GPRESSURE: 3171000 306.228 -3.6642 230.546 -98.8937 -55.5057 -86.153 243.999 43.5333 -1981.15 PRESSAVG: 3171000 652.126 -41.7453 149.134 -41.7453 619.238 169.115 156.16 172.436 -1199 GPRESSAVG: 3171000 644.288 -49.1908 160.713 -41.9698 624.901 163.326 164.092 175.129 -1208.63 TIMING: 3171000 CPU: 73778.9, 0.0232678/step Wall: 73778.9, 0.0232678/step, 18.2846 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3171000 6451.4758 12250.9300 4977.2217 246.0353 -113499.2512 1202.7058 2.2843 0.0000 35030.5180 -53338.0803 306.9156 -88368.5983 -53162.0581 308.1015 -12848.5392 -576.8104 456304.7859 24.1199 20.1854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3171000 WRITING COORDINATES TO DCD FILE AT STEP 3171000 WRITING COORDINATES TO RESTART FILE AT STEP 3171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3171000 FINISHED WRITING RESTART VELOCITIES SMD 3171100 -23.0629 -5.91645 -24.8023 0 0 -106.349 PRESSURE: 3171100 -11790.7 -10.5657 -194.909 -10.5657 -10811.7 130.575 -193.84 128.748 -13548.6 GPRESSURE: 3171100 894.146 28.3453 -170.813 168.83 1195.46 44.0963 80.5895 47.2656 -1127.27 PRESSAVG: 3171100 685.901 -92.5361 39.9995 -92.5361 655.555 212.717 48.8347 210.48 -1419.24 GPRESSAVG: 3171100 690.766 -90.994 42.9303 -95.4728 638.156 214.793 43.826 208.264 -1412.97 ENERGY: 3171100 6440.0321 12206.6136 5017.5650 234.5560 -113517.6046 1224.2832 1.7921 0.0000 35078.7362 -53314.0264 307.3381 -88392.7625 -53134.1362 307.9050 -12050.3173 320.7812 455334.4102 -25.9286 -28.0147 SMD 3171200 -23.3078 -5.85995 -24.3873 0 0 -135.257 PRESSURE: 3171200 -11901 -290.585 -5.82855 -290.585 -11646.9 -181.814 -2.30661 -189.549 -13491.7 GPRESSURE: 3171200 635.843 -51.1738 -93.0745 -226.167 569.033 -83.2953 -191.503 -316.088 -1213.33 PRESSAVG: 3171200 672.925 -123.135 -24.7243 -123.135 637.691 19.8128 -21.4387 16.4184 -1289.99 GPRESSAVG: 3171200 673.096 -115.483 -34.6925 -121.108 633.109 11.1258 -29.7001 26.4948 -1290.57 ENERGY: 3171200 6479.4267 12026.5719 4981.0186 231.6350 -113509.5274 1172.5745 2.0588 0.0000 35303.3947 -53312.8472 309.3064 -88616.2419 -53129.6183 308.4681 -12346.5430 -2.8178 454647.4242 6.8756 5.2113 SMD 3171300 -23.8418 -5.67247 -24.5477 0 0 -124.177 PRESSURE: 3171300 -11634 -184.226 -157.491 -184.226 -11543.7 123.867 -147.053 117.217 -13575.5 GPRESSURE: 3171300 564.648 69.5593 -209.02 2.49308 458.528 145.5 -63.8868 219.387 -1478.84 PRESSAVG: 3171300 588.296 -113.766 1.87816 -113.766 572.275 80.5148 5.91187 68.6423 -1199.43 GPRESSAVG: 3171300 581.71 -112.938 -6.28561 -112.036 586.325 92.6605 12.0955 50.7931 -1205.8 ENERGY: 3171300 6413.9686 12283.5266 4993.5700 241.5176 -113583.5402 1130.2168 1.2817 0.0000 35184.5626 -53334.8963 308.2653 -88519.4589 -53148.9161 309.0649 -12251.0433 -151.8877 455095.0471 -12.9523 -12.5892 SMD 3171400 -23.4979 -6.05456 -24.5403 0 0 -124.765 PRESSURE: 3171400 -12008.5 -505.84 250.308 -505.84 -11076.6 -143.456 262.435 -148.239 -13192.4 GPRESSURE: 3171400 449.596 -281.812 184.86 -317.683 610.273 -36.1552 230.454 -169.206 -1345.92 PRESSAVG: 3171400 679.577 -96.1906 9.9018 -96.1906 521.884 95.722 21.8527 86.0432 -1202.95 GPRESSAVG: 3171400 684.823 -89.6121 18.9269 -102.319 528.369 93.1072 32.2929 98.3747 -1206.41 ENERGY: 3171400 6379.3377 12168.2335 4979.6279 249.8428 -113285.2137 1062.6366 1.1826 0.0000 35079.7333 -53364.6195 307.3468 -88444.3528 -53171.3187 308.3158 -12092.5255 -95.3499 455961.8398 -0.4969 2.2613 SMD 3171500 -23.4963 -6.12212 -24.9429 0 0 -96.8591 PRESSURE: 3171500 -11163.4 -229.532 60.4124 -229.532 -11285.5 247.903 80.0243 234.766 -13079.5 GPRESSURE: 3171500 1022.23 55.0266 -40.5817 -73.5227 602.977 280.305 -190.308 227.894 -1117.25 PRESSAVG: 3171500 600.676 -96.9964 -24.4764 -96.9964 581.339 14.591 -5.70497 9.45227 -1175.44 GPRESSAVG: 3171500 609.097 -116.021 -25.9778 -99.2342 581.014 7.78845 -20.0292 5.77369 -1169.32 ENERGY: 3171500 6353.8197 12254.5026 5007.7530 236.0534 -113523.9490 1325.0029 1.8769 0.0000 35045.4535 -53299.4868 307.0465 -88344.9404 -53113.3120 307.3962 -11842.7752 169.3185 454407.3323 2.1902 6.9289 SMD 3171600 -23.5216 -6.29162 -25.4262 0 0 -63.3479 PRESSURE: 3171600 -12354.4 -25.5083 -62.8111 -25.5083 -11868 116.092 -43.1576 106.962 -13766.7 GPRESSURE: 3171600 321.265 36.4453 -12.8166 210.71 601.623 154.637 -79.1023 -72.9402 -1506.57 PRESSAVG: 3171600 567.791 -73.3136 -54.8892 -73.3136 702.172 31.7404 -33.7762 19.7002 -1284.61 GPRESSAVG: 3171600 569.12 -68.1524 -49.6696 -75.206 700.057 29.5631 -19.5176 19.6927 -1274.86 ENERGY: 3171600 6386.4385 12209.5260 4998.9693 246.3700 -113404.9606 1146.0798 2.4203 0.0000 35192.1737 -53222.9829 308.3319 -88415.1566 -53036.3561 308.1010 -12663.0285 -194.5601 456013.1978 -4.8815 -1.8942 SMD 3171700 -23.5541 -6.52009 -24.9087 0 0 -99.3759 PRESSURE: 3171700 -12637.3 195.118 -142.027 195.118 -11688.3 286.708 -130.802 282.377 -13946.2 GPRESSURE: 3171700 168.776 -88.937 -208.3 21.1495 718.162 167.742 -77.8901 169.705 -1605.81 PRESSAVG: 3171700 623.591 -36.7206 72.4925 -36.7206 756.688 70.2943 88.8259 64.1528 -1227.24 GPRESSAVG: 3171700 617.068 -37.6904 73.2553 -24.2919 752.02 69.3942 84.2991 57.7371 -1232.32 ENERGY: 3171700 6391.4375 12336.9091 5029.0659 241.0843 -113715.0769 1305.1922 2.5732 0.0000 35146.8513 -53261.9634 307.9349 -88408.8147 -53076.7776 308.2238 -12757.2635 -239.6239 455270.0674 51.0138 45.5881 SMD 3171800 -23.3668 -6.4478 -25.4037 0 0 -65.0515 PRESSURE: 3171800 -12267.7 360.037 -247.887 360.037 -11369.1 380.719 -252.268 372.791 -13920 GPRESSURE: 3171800 367.756 200.554 -284.566 217.856 724.035 190.633 -139.461 12.8858 -1510.8 PRESSAVG: 3171800 536.624 -3.13821 91.6409 -3.13821 716.544 158.372 97.6995 150.4 -1311.46 GPRESSAVG: 3171800 531.055 2.63929 89.7964 -7.54152 712.029 162.171 98.2688 157.877 -1312.6 ENERGY: 3171800 6374.8827 12309.9148 4996.8090 252.6821 -113067.4821 1040.7500 1.7656 0.0000 34866.0545 -53224.6235 305.4747 -88090.6780 -53040.7037 307.6708 -12518.9247 -139.6693 455224.2999 -19.4301 -23.1731 SMD 3171900 -23.3506 -6.81471 -24.8155 0 0 -105.988 PRESSURE: 3171900 -12345.5 -271.593 73.1673 -271.593 -12024.7 246.761 59.044 242.129 -14195.4 GPRESSURE: 3171900 164.918 -205.201 53.2461 -179.683 412.998 132.181 -49.6963 177.085 -1694.34 PRESSAVG: 3171900 497.281 25.6789 -31.9713 25.6789 684.034 104.808 -43.5456 97.3258 -1196.78 GPRESSAVG: 3171900 492.288 24.1803 -35.0587 26.9356 696.721 106.177 -45.0697 93.7724 -1196.09 ENERGY: 3171900 6431.3973 12243.2629 4988.1029 253.4378 -113282.1540 988.5060 1.5147 0.0000 35108.1198 -53267.8127 307.5955 -88375.9325 -53086.7448 308.2890 -12855.2032 -372.1404 455270.9104 -5.1541 -2.3612 SMD 3172000 -23.7019 -6.63617 -25.3227 0 0 -70.8168 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3172000 -11192.1 -348.999 -2.5888 -348.999 -11224.5 133.257 -8.97495 122.209 -13843.9 GPRESSURE: 3172000 810.111 -257.676 -61.8008 -149.284 980.404 102.861 9.93057 199.902 -1147.04 PRESSAVG: 3172000 646.653 -121.224 21.0884 -121.224 710.126 125.003 5.92554 117.353 -1330.22 GPRESSAVG: 3172000 645.272 -114.879 11.19 -106.742 693.709 129.127 10.0698 128.414 -1327.18 TIMING: 3172000 CPU: 73802.2, 0.0232862/step Wall: 73802.2, 0.0232862/step, 18.2926 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3172000 6388.6966 12350.3493 4957.6838 253.7158 -113269.3266 1080.8493 3.0591 0.0000 34918.1541 -53316.8187 305.9311 -88234.9728 -53133.5569 308.4234 -12086.8263 214.4911 455097.5338 8.8532 3.9350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3172000 WRITING COORDINATES TO DCD FILE AT STEP 3172000 WRITING COORDINATES TO RESTART FILE AT STEP 3172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3172000 FINISHED WRITING RESTART VELOCITIES SMD 3172100 -23.8664 -6.64574 -25.2888 0 0 -73.2433 PRESSURE: 3172100 -11484 -18.2549 -71.6691 -18.2549 -11541.1 123.665 -70.3985 104.884 -14047.5 GPRESSURE: 3172100 349.379 5.66109 -55.3676 -47.1695 641.668 -118.865 -114.373 11.1923 -1827.76 PRESSAVG: 3172100 732.809 -55.6514 -87.1693 -55.6514 607.292 203.611 -86.7028 187.899 -1257.67 GPRESSAVG: 3172100 743.643 -57.8198 -82.543 -72.1824 614.883 197.443 -85.2497 182.215 -1263.61 ENERGY: 3172100 6377.8073 12233.8917 4984.2379 265.3074 -113223.7011 1005.6741 1.7618 0.0000 35091.0712 -53263.9496 307.4461 -88355.0208 -53074.4798 308.4948 -12357.5582 -278.9045 454850.4311 27.4780 31.6383 SMD 3172200 -23.9995 -6.83996 -25.4505 0 0 -62.0781 PRESSURE: 3172200 -11715.9 -250.64 170.167 -250.64 -11780.8 86.3947 170.959 69.7564 -13498.5 GPRESSURE: 3172200 750.407 -13.308 150.75 99.8333 435.62 152.59 -82.2714 1.05393 -1354.33 PRESSAVG: 3172200 710.02 -46.0694 -3.67431 -46.0694 661.081 91.9253 -3.48976 73.3483 -1334.76 GPRESSAVG: 3172200 717.223 -43.0157 4.05885 -36.1613 659.989 94.394 -8.48625 62.7716 -1336.79 ENERGY: 3172200 6418.3248 12038.3593 4977.4384 281.0768 -113032.0058 887.4427 1.9887 0.0000 35105.6674 -53321.7077 307.5740 -88427.3752 -53138.1219 307.6887 -12331.7460 -56.1014 454996.9147 12.1144 13.4724 LDB: ============= START OF LOAD BALANCING ============== 73851.3 LDB: ============== END OF LOAD BALANCING =============== 73851.3 SMD 3172300 -23.5044 -6.95569 -25.4046 0 0 -65.3347 PRESSURE: 3172300 -11217.5 -365.288 -290.202 -365.288 -11095.8 112.955 -283.084 96.2047 -12964.3 GPRESSURE: 3172300 1328.12 -324.694 -148.187 -143.992 966.568 104.009 -205.419 -151.74 -809.047 PRESSAVG: 3172300 699.61 -73.4016 -81.5465 -73.4016 574.075 79.8943 -78.2453 64.5269 -1294.66 GPRESSAVG: 3172300 698.082 -73.7574 -78.7631 -79.1401 565.066 80.0816 -84.2781 80.1553 -1302.39 ENERGY: 3172300 6383.0818 12057.5739 4969.4363 249.4218 -113418.6951 1271.0409 1.4032 0.0000 35171.9527 -53314.7843 308.1548 -88486.7371 -53132.4704 307.2465 -11759.1910 495.2126 455096.5792 -6.9928 -13.0791 LDB: ============= START OF LOAD BALANCING ============== 73853.7 LDB: TIME 73853.7 LOAD: AVG 1.53976 MAX 1.56981 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25883 LDB: TIME 73853.7 LOAD: AVG 1.53976 MAX 1.56981 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25883 LDB: ============== END OF LOAD BALANCING =============== 73853.7 SMD 3172400 -23.8166 -6.50829 -25.1731 0 0 -81.4903 PRESSURE: 3172400 -11910.7 56.0628 93.4722 56.0628 -11880.6 221.898 96.1224 200.899 -13155.9 GPRESSURE: 3172400 394.401 69.0303 -18.8389 42.8238 395.009 322.58 -4.5591 41.8849 -1194.66 PRESSAVG: 3172400 641.156 -16.3503 -43.8756 -16.3503 656.905 134.193 -40.5268 113.013 -1331.91 GPRESSAVG: 3172400 634.229 -24.6065 -50.3895 -16.2905 661.425 128.39 -39.2594 108.232 -1328.55 ENERGY: 3172400 6455.7591 12262.0568 4952.9327 243.4333 -113983.3786 1498.2996 1.8429 0.0000 35232.6084 -53336.4458 308.6862 -88569.0542 -53154.9179 308.5860 -12315.7393 -135.0834 455369.7762 -11.2817 -10.9653 SMD 3172500 -24.0019 -6.28874 -25.036 0 0 -91.084 PRESSURE: 3172500 -11896.5 -535.011 173.264 -535.011 -11240.5 486.386 183.931 463.057 -13232.2 GPRESSURE: 3172500 529.356 -110.685 178.671 -256.434 871.13 348.029 65.9467 151.883 -1241.84 PRESSAVG: 3172500 638.939 -57.3868 45.0862 -57.3868 592.346 126.651 51.983 104.83 -1295.12 GPRESSAVG: 3172500 637.108 -48.6643 40.8369 -56.4764 601.274 135.153 54.5663 99.3732 -1296.41 ENERGY: 3172500 6520.5762 12189.8910 4963.4278 245.4697 -113678.8704 1286.5849 2.9236 0.0000 35052.8659 -53417.1313 307.1114 -88469.9972 -53237.7199 308.6240 -12123.0727 52.8836 455444.7997 -21.2801 -19.3424 SMD 3172600 -24.0045 -6.12597 -24.7644 0 0 -110.024 PRESSURE: 3172600 -12068.6 -575.57 -51.7167 -575.57 -11916.1 344.061 -27.4996 321.675 -13721.3 GPRESSURE: 3172600 179.62 -300.871 -125.894 -200.905 233.083 87.0468 116.401 178.307 -1545.99 PRESSAVG: 3172600 546.939 -57.0639 15.222 -57.0639 733.713 140.788 32.3845 119.282 -1153.11 GPRESSAVG: 3172600 547.565 -58.184 25.3486 -58.5297 736.211 135.13 43.2409 129.695 -1147.14 ENERGY: 3172600 6440.0863 12155.4970 5015.9664 246.4852 -113456.7163 1190.4766 3.4046 0.0000 35084.7621 -53320.0381 307.3909 -88404.8002 -53129.6623 308.7886 -12568.6264 -377.7617 455690.7207 42.5143 45.5446 SMD 3172700 -23.9376 -6.54603 -24.6139 0 0 -120.554 PRESSURE: 3172700 -11599.5 -215.085 -54.8958 -215.085 -11364.1 377.586 -33.8657 354.806 -13100.4 GPRESSURE: 3172700 521.984 -104.915 -178.019 -169.249 805.874 363.617 112.869 168.658 -1071.28 PRESSAVG: 3172700 547.739 -107.434 32.971 -107.434 796.957 216.575 58.3818 194.731 -1416.48 GPRESSAVG: 3172700 549.16 -112.813 35.2002 -103.991 794.389 226.274 42.2902 183.058 -1419.7 ENERGY: 3172700 6259.7396 12246.2001 4977.5027 247.3255 -113447.4656 1257.8995 4.0766 0.0000 35083.7419 -53370.9796 307.3819 -88454.7215 -53189.6765 308.3640 -12021.3000 85.5259 456136.3382 -23.9273 -25.3844 SMD 3172800 -23.9236 -6.40002 -24.5908 0 0 -122.228 PRESSURE: 3172800 -11365.6 -35.8307 -159.716 -35.8307 -11186.4 118.176 -149.088 98.9072 -13250.8 GPRESSURE: 3172800 1036.39 -90.8641 -78.0336 -163.494 1107.99 -137.875 12.3 205.259 -951.754 PRESSAVG: 3172800 577.962 -59.9573 -46.7409 -59.9573 617.606 163.626 -31.0168 142.315 -1218 GPRESSAVG: 3172800 581.788 -55.2206 -51.3164 -77.9962 616.061 153.669 -18.6283 148.366 -1212.05 ENERGY: 3172800 6372.7771 12135.0082 4929.7469 239.7342 -113728.1441 1535.2015 2.1883 0.0000 35095.1508 -53418.3371 307.4819 -88513.4879 -53236.4149 307.6699 -11934.2411 397.5426 454577.6465 -7.4777 -4.7322 SMD 3172900 -24.203 -6.87531 -25.2075 0 0 -79.4459 PRESSURE: 3172900 -12225.9 114.676 168.382 114.676 -12336.1 -213.63 180.953 -220.305 -14324.6 GPRESSURE: 3172900 328.887 55.1215 94.5865 -96.2117 64.0133 -125.735 216.828 -239.688 -2026.04 PRESSAVG: 3172900 679.777 -17.141 -51.6714 -17.141 660.487 119.316 -38.2663 108.563 -1346.9 GPRESSAVG: 3172900 676.227 -16.2793 -51.9526 -8.9426 666.826 130.649 -44.0653 109.218 -1347.78 ENERGY: 3172900 6397.0512 12212.5196 5008.2279 239.8503 -113179.1754 1075.2899 1.9770 0.0000 34839.9099 -53404.3497 305.2456 -88244.2596 -53222.4326 307.7068 -12962.2160 -544.3809 456618.4519 -2.2112 -1.5743 SMD 3173000 -23.884 -6.4266 -24.8721 0 0 -102.822 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3173000 -11321.4 -492.051 20.3746 -492.051 -11238.6 -148.005 25.9517 -152.173 -13526.6 GPRESSURE: 3173000 1046.93 -313.292 263.121 -292.174 1085.12 -31.7455 224.342 169.865 -1086.39 PRESSAVG: 3173000 626.27 -86.0712 -25.2248 -86.0712 541.578 54.3599 -17.5496 49.7527 -1162.45 GPRESSAVG: 3173000 622.24 -73.9439 -14.2591 -84.5436 533.444 43.4535 -25.616 46.5812 -1162.24 TIMING: 3173000 CPU: 73825.6, 0.0234095/step Wall: 73825.6, 0.0234095/step, 18.383 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3173000 6491.6070 12156.9749 5048.2828 255.3596 -113509.4998 1232.7071 4.6747 0.0000 34950.3734 -53369.5203 306.2134 -88319.8937 -53197.3845 307.1791 -12028.8946 348.5516 455540.7330 1.7994 -2.1837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3173000 WRITING COORDINATES TO DCD FILE AT STEP 3173000 WRITING COORDINATES TO RESTART FILE AT STEP 3173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3173000 FINISHED WRITING RESTART VELOCITIES SMD 3173100 -24.4273 -6.39739 -25.4547 0 0 -62.4141 PRESSURE: 3173100 -12198.3 -209.989 -284.782 -209.989 -11433 139.43 -281.664 124.54 -13483.4 GPRESSURE: 3173100 467.11 -165.599 -145.255 -111.478 637.868 1.44709 -166.569 92.5055 -1504.8 PRESSAVG: 3173100 684.305 -94.8853 -91.3759 -94.8853 554.421 101.987 -84.7136 92.3572 -1188.83 GPRESSAVG: 3173100 686.757 -100.812 -99.8746 -81.5581 548.087 109.444 -83.8252 93.916 -1182.11 ENERGY: 3173100 6378.3805 12266.4166 4945.6768 264.4199 -113493.0217 1078.8335 4.6656 0.0000 35102.3501 -53452.2787 307.5450 -88554.6289 -53274.5189 308.8214 -12371.5748 -133.2753 455776.3244 16.6326 17.5768 SMD 3173200 -24.5438 -6.62593 -25.6454 0 0 -49.2347 PRESSURE: 3173200 -11835.4 203.033 187.177 203.033 -11850.4 231.623 191.384 222.813 -12982.6 GPRESSURE: 3173200 810.06 93.7395 127.253 164.43 771.273 86.5539 244.539 17.7485 -945.228 PRESSAVG: 3173200 721.812 95.4696 4.76586 95.4696 538.333 235.082 10.4987 222.967 -1313.46 GPRESSAVG: 3173200 717.093 99.2918 11.9597 86.6057 550.504 239.423 10.4345 213.142 -1311.02 ENERGY: 3173200 6465.5001 12090.7860 4964.6009 234.4403 -113718.3834 1452.3522 2.1974 0.0000 35036.0256 -53472.4809 306.9639 -88508.5065 -53288.2747 307.8600 -12222.8124 212.0351 456219.7208 -17.7715 -14.4742 SMD 3173300 -24.0198 -6.60893 -25.6704 0 0 -47.5628 PRESSURE: 3173300 -11768.9 59.5684 -30.5162 59.5684 -11652.3 102.471 -18.2651 101.53 -13180.9 GPRESSURE: 3173300 514.41 -106.498 -100.209 -16.8746 382.311 71.8293 -56.8103 372.092 -1321.37 PRESSAVG: 3173300 684.145 -27.9559 -26.7197 -27.9559 631.839 110.363 -19.6016 104.695 -1232.33 GPRESSAVG: 3173300 683.331 -38.7372 -46.4187 -36.633 625.247 104.02 -7.98678 115.546 -1237.54 ENERGY: 3173300 6367.4515 12161.2001 4960.8477 234.5398 -113456.8565 1152.3468 2.4910 0.0000 35121.2671 -53456.7125 307.7107 -88577.9796 -53269.3385 308.0725 -12200.6951 -141.5511 457091.1697 27.8837 23.6803 SMD 3173400 -23.8756 -6.3894 -25.5221 0 0 -57.9376 PRESSURE: 3173400 -11433 159.218 188.295 159.218 -11828.9 145.278 191.253 141.428 -13162.6 GPRESSURE: 3173400 658.865 -76.2161 191.625 79.2748 642.732 295.113 282.824 190.849 -934.172 PRESSAVG: 3173400 729.724 -32.0351 -79.7941 -32.0351 479.957 120.487 -73.3564 114.625 -1149.14 GPRESSAVG: 3173400 723.203 -36.0831 -68.7183 -22.8157 481.201 120.47 -77.9717 122.894 -1153.09 ENERGY: 3173400 6345.9577 12344.5101 4933.9156 253.0373 -113327.8056 1173.5018 1.4245 0.0000 34879.4880 -53395.9707 305.5924 -88275.4586 -53214.0549 307.3039 -12141.5209 122.4751 456388.0280 20.1803 17.1036 SMD 3173500 -23.492 -6.35132 -25.2051 0 0 -80.0343 PRESSURE: 3173500 -11514.1 185.965 71.3886 185.965 -11598.2 261.443 84.065 258.756 -13330 GPRESSURE: 3173500 768.704 44.2829 7.75555 -67.9834 645.847 -6.25877 140.076 -38.9691 -1172.82 PRESSAVG: 3173500 665.255 85.8614 29.9499 85.8614 447.397 204.826 41.3759 203.394 -1181.07 GPRESSAVG: 3173500 669.486 80.492 34.0851 91.6341 445.97 198.611 38.5069 191.985 -1185.4 ENERGY: 3173500 6333.8883 12122.5502 4958.0338 251.2415 -113387.8080 1307.9295 1.6683 0.0000 35069.1251 -53343.3714 307.2539 -88412.4964 -53158.5905 308.1923 -12147.4352 80.5771 456392.0732 -22.8048 -23.3163 SMD 3173600 -23.5839 -6.21805 -25.0823 0 0 -88.6377 PRESSURE: 3173600 -11878.5 227.736 49.5671 227.736 -11769.1 176.566 61.6724 173.114 -13401.8 GPRESSURE: 3173600 340.517 191.813 4.92446 28.5339 572.98 70.4012 200.256 165.208 -1473.32 PRESSAVG: 3173600 611.354 48.4692 -18.1273 48.4692 534.902 177.926 -6.64166 176.371 -1159.73 GPRESSAVG: 3173600 615.547 46.227 -32.4789 42.7876 535.604 180.895 7.41196 176.134 -1158.14 ENERGY: 3173600 6326.0567 12173.4755 5008.9826 240.1961 -113251.5926 1186.1679 2.3159 0.0000 35066.5217 -53247.8762 307.2311 -88314.3979 -53060.0198 307.7084 -12349.8329 -186.6074 455831.7572 -4.4912 -2.3281 SMD 3173700 -23.9271 -6.31249 -24.9012 0 0 -101.287 PRESSURE: 3173700 -11756.3 69.7778 364.37 69.7778 -11388.7 121.308 367.402 116.978 -13369.8 GPRESSURE: 3173700 617.239 25.9304 445.978 6.7923 759.173 87.789 360.424 39.1089 -1195.55 PRESSAVG: 3173700 669.203 79.6683 -9.58533 79.6683 590.559 175.918 -0.511252 169.719 -1161.69 GPRESSAVG: 3173700 672.187 88.8784 1.43163 78.9366 591.163 175.663 -11.4782 166.387 -1159.77 ENERGY: 3173700 6426.1953 12271.2114 4975.8367 227.9235 -113672.4562 1360.3085 2.1456 0.0000 35167.4048 -53241.4303 308.1149 -88408.8351 -53056.6645 308.5960 -12171.5989 60.2873 454783.6999 32.6917 34.5250 SMD 3173800 -23.9918 -6.32624 -25.6064 0 0 -52.3584 PRESSURE: 3173800 -11428.2 425.272 132.802 425.272 -11772.6 94.86 130.95 100.881 -12657.3 GPRESSURE: 3173800 817.329 223.566 94.7089 173.057 625.396 -168.973 224.939 -32.1236 -619.204 PRESSAVG: 3173800 640.255 114.847 18.6258 114.847 485.938 139.449 18.0854 141.294 -1160.57 GPRESSAVG: 3173800 639.353 104.722 21.0068 113.22 483.482 139.224 17.0639 142.347 -1161.56 ENERGY: 3173800 6336.4510 12180.3928 4988.5402 239.4106 -113635.0358 1396.0738 2.2092 0.0000 35329.4198 -53162.5384 309.5344 -88491.9583 -52983.7572 308.7572 -11952.6790 274.5069 454444.8708 -11.4600 -12.9078 SMD 3173900 -23.7906 -6.20577 -25.3764 0 0 -68.4113 PRESSURE: 3173900 -12078.7 361.144 146.95 361.144 -11855.1 395.294 141.836 401.671 -13808.7 GPRESSURE: 3173900 -4.79699 225.115 73.2776 287.169 203.65 61.4851 159.975 278.207 -1776.57 PRESSAVG: 3173900 642.257 76.7946 33.1128 76.7946 613.197 114.239 32.8618 118.211 -1166.47 GPRESSAVG: 3173900 640.186 90.0097 29.5884 71.4034 612.901 114.26 32.4675 121.371 -1162.21 ENERGY: 3173900 6402.8607 12297.4705 4990.5863 218.1467 -113173.4571 1093.0647 2.7253 0.0000 35077.7292 -53090.8739 307.3292 -88168.6030 -52907.0717 309.2147 -12580.8057 -525.9049 456064.6838 29.6616 30.2920 SMD 3174000 -23.4715 -6.61585 -25.069 0 0 -89.8359 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3174000 -12286.1 -18.7129 104.429 -18.7129 -11182.5 373.251 103.322 377.014 -13317.2 GPRESSURE: 3174000 466.879 -20.1075 77.1351 -126.512 974.968 217.911 216.711 212.65 -1097.01 PRESSAVG: 3174000 727.834 48.7952 96.9934 48.7952 749.298 164.867 91.4986 170.543 -1407.95 GPRESSAVG: 3174000 730.229 49.9215 94.4825 49.6184 750.859 166.304 88.3395 170.953 -1410.56 TIMING: 3174000 CPU: 73848.9, 0.0232617/step Wall: 73848.9, 0.0232617/step, 18.2604 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3174000 6367.9021 12168.6927 4998.0029 235.3318 -113662.0686 1430.1392 2.9117 0.0000 35506.7926 -52952.2957 311.0884 -88459.0883 -52768.2847 310.0047 -12261.9290 114.9444 456066.6338 23.0595 23.5110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3174000 WRITING COORDINATES TO DCD FILE AT STEP 3174000 WRITING COORDINATES TO RESTART FILE AT STEP 3174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3174000 FINISHED WRITING RESTART VELOCITIES SMD 3174100 -23.384 -6.3714 -24.9988 0 0 -94.7861 PRESSURE: 3174100 -10678.3 563.184 33.3197 563.184 -11393.8 726.686 29.1772 730.355 -13188.3 GPRESSURE: 3174100 1553.42 252.445 -104.483 331.734 1174.44 475.075 100.926 275.64 -836.75 PRESSAVG: 3174100 681.577 191.434 45.8352 191.434 780.364 158.72 44.3439 161.734 -1417.84 GPRESSAVG: 3174100 681.232 185.898 36.5817 185.167 771.477 160.105 53.5563 154.517 -1420.36 ENERGY: 3174100 6357.4911 12335.7682 4971.0246 245.1517 -113519.7383 1455.1566 2.4386 0.0000 35244.0472 -52908.6603 308.7864 -88152.7076 -52729.7684 309.3872 -11753.4579 630.3677 456444.6479 14.6995 10.7830 SMD 3174200 -23.3815 -6.3106 -24.8631 0 0 -104.278 PRESSURE: 3174200 -11632.5 155.515 91.0235 155.515 -11331 316.198 92.4909 316.422 -13637.3 GPRESSURE: 3174200 437.124 12.6273 -61.2497 93.7039 506.448 22.7993 152.324 -46.266 -1617.96 PRESSAVG: 3174200 699.408 165.558 -40.6232 165.558 685.692 193.849 -45.523 195.438 -1446.19 GPRESSAVG: 3174200 699.682 162.436 -30.8241 175.27 693.089 178.245 -56.9842 205.145 -1449.14 ENERGY: 3174200 6336.5524 12299.2440 5024.7457 230.0668 -113397.4111 1180.1291 2.2967 0.0000 35388.7302 -52935.6462 310.0540 -88324.3764 -52749.8012 309.0639 -12200.2831 -224.7962 455960.9767 -20.3620 -18.7906 SMD 3174300 -23.6564 -5.98913 -24.9858 0 0 -95.8289 PRESSURE: 3174300 -11223.7 406.367 -97.9759 406.367 -10855.8 488.654 -87.9672 490.171 -13649.2 GPRESSURE: 3174300 851.533 -91.1628 -56.7898 141.952 629.04 95.1824 -73.0329 -31.9969 -1489.43 PRESSAVG: 3174300 723.569 181.336 -38.5209 181.336 692.877 115.118 -34.5462 116.096 -1383.98 GPRESSAVG: 3174300 727.525 176.817 -29.1784 188.69 691.431 129.216 -26.1285 115.166 -1383.94 ENERGY: 3174300 6438.0055 12240.4403 5044.3607 239.7444 -113403.2805 1139.1497 2.3432 0.0000 35293.3821 -53005.8544 309.2187 -88299.2366 -52818.9573 309.0347 -11909.5721 -2.9508 455140.3191 10.8206 11.6735 SMD 3174400 -23.5981 -6.49218 -24.7801 0 0 -110.19 PRESSURE: 3174400 -11696.3 268.541 143.571 268.541 -11502 420.5 162.793 424.277 -13486.4 GPRESSURE: 3174400 589.821 -42.6017 35.7747 -14.7084 646.949 284.4 140.107 129.313 -1323.65 PRESSAVG: 3174400 699.363 173.726 -3.94848 173.726 764.604 124.247 11.3885 125.19 -1417.99 GPRESSAVG: 3174400 700.206 184.791 -20.8458 169.218 770.993 132.025 14.2947 124.936 -1416.89 ENERGY: 3174400 6307.5186 12291.8949 5002.4899 251.1199 -113096.8372 973.8552 2.4641 0.0000 35343.7428 -52923.7518 309.6599 -88267.4946 -52740.2698 309.6989 -12228.2370 -28.9612 455041.5849 15.3252 18.1040 SMD 3174500 -24.1214 -6.1394 -25.0712 0 0 -90.0274 PRESSURE: 3174500 -11765.7 146.474 -8.29542 146.474 -11029.8 177.401 -7.16502 174.218 -13438.4 GPRESSURE: 3174500 668.551 -14.0178 -76.1732 -118.094 864.203 69.5484 101.405 306.394 -1285.38 PRESSAVG: 3174500 791.051 25.4022 -18.6911 25.4022 592.428 86.0057 -6.78084 85.3007 -1404.85 GPRESSAVG: 3174500 785.16 32.5237 -12.0546 21.8602 588.856 82.784 -12.827 80.5021 -1397.6 ENERGY: 3174500 6299.2450 12292.5544 4970.3030 257.1438 -113199.0189 1163.4860 1.4293 0.0000 35284.3822 -52930.4752 309.1398 -88214.8574 -52740.1130 309.2378 -12077.9518 82.4593 455140.2177 -7.1235 -7.8605 SMD 3174600 -24.0134 -6.30749 -24.843 0 0 -105.959 PRESSURE: 3174600 -12009.4 124.399 -331.601 124.399 -11476.2 47.3242 -329.762 52.9989 -13197.6 GPRESSURE: 3174600 429.16 -110.544 -24.8032 -53.6397 563.545 92.1632 -335.792 110.03 -997.796 PRESSAVG: 3174600 670.036 -1.72937 -89.8078 -1.72937 604.487 116.76 -90.0226 120.629 -1295.65 GPRESSAVG: 3174600 669.59 -10.2063 -92.9981 3.94497 607.085 105.064 -89.7447 114.658 -1297.35 ENERGY: 3174600 6363.4873 12249.4592 5015.1520 238.2204 -113079.2470 1052.6731 1.0576 0.0000 35234.3779 -52924.8196 308.7017 -88159.1975 -52737.5200 309.6440 -12227.7185 -1.6969 454948.4802 -7.0423 -6.8915 SMD 3174700 -23.9278 -6.28468 -24.924 0 0 -100.394 PRESSURE: 3174700 -12223 369.144 46.8989 369.144 -11599.9 -155.21 52.7947 -149.41 -13864.6 GPRESSURE: 3174700 449.227 298.233 -48.7894 317.156 374.97 -31.4667 -1.40285 -85.8671 -1628.8 PRESSAVG: 3174700 737.23 141.025 -95.5375 141.025 595.469 4.30122 -86.3422 9.24443 -1383.99 GPRESSAVG: 3174700 744.109 129.155 -88.9696 141.571 592.387 10.498 -86.8264 25.8247 -1386.37 ENERGY: 3174700 6313.5035 12412.2286 4976.3461 259.9795 -113615.6928 1204.1811 2.3406 0.0000 35461.2948 -52985.8186 310.6898 -88447.1134 -52794.0202 309.1506 -12562.4914 -268.2006 455785.4426 -17.0977 -16.6232 SMD 3174800 -23.6495 -6.27911 -24.8377 0 0 -106.46 PRESSURE: 3174800 -11296.5 -71.5828 -136.362 -71.5828 -11129.9 273.838 -124.448 270.886 -13289.7 GPRESSURE: 3174800 1241.8 -116.278 -28.3289 20.6745 905.085 252.112 -113.904 229.079 -1137.28 PRESSAVG: 3174800 651.222 112.349 34.9029 112.349 677.782 129.692 47.1242 130.21 -1288.08 GPRESSAVG: 3174800 643.93 128.041 43.4233 108.267 669.41 126.454 45.8299 118.593 -1285.33 ENERGY: 3174800 6352.7221 12246.0440 4958.0953 233.0558 -113442.5258 1245.2823 2.1936 0.0000 35357.5532 -53047.5795 309.7809 -88405.1327 -52863.4755 310.1221 -11905.3697 336.5350 455604.2741 13.6405 9.3366 SMD 3174900 -23.7064 -6.29275 -24.9323 0 0 -99.9617 PRESSURE: 3174900 -11225.8 -69.3957 -437.349 -69.3957 -11615.5 393.675 -441.977 388.393 -14076.7 GPRESSURE: 3174900 970.578 -154.268 -333.909 -42.1462 456.899 416.911 -188.663 71.0863 -1603.46 PRESSAVG: 3174900 707.672 135.561 -74.8093 135.561 676.198 160.885 -68.564 156.608 -1368.95 GPRESSAVG: 3174900 704.112 125.929 -79.8161 143.195 688.674 158.349 -71.1384 158.239 -1360.39 ENERGY: 3174900 6351.4054 12404.2346 4992.8149 261.1200 -113469.2276 1317.9426 1.7127 0.0000 35200.4036 -52939.5937 308.4040 -88139.9973 -52756.6889 310.2296 -12306.0109 -58.6594 455420.9191 4.9743 10.7999 SMD 3175000 -23.6008 -6.61475 -25.215 0 0 -80.3906 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3175000 -11748.5 96.6529 -277.683 96.6529 -11582.4 438.808 -281.959 436.112 -13478 GPRESSURE: 3175000 634.446 87.2567 -125.48 255.709 721.331 271.724 -205.435 206.252 -1427.3 PRESSAVG: 3175000 875.797 47.9931 -87.8726 47.9931 534.654 183.237 -93.7225 178.728 -1424.37 GPRESSAVG: 3175000 878.415 52.5544 -101.66 56.7746 539.349 187.058 -102.286 183.543 -1431.03 TIMING: 3175000 CPU: 73872.1, 0.0232674/step Wall: 73872.1, 0.0232674/step, 18.2585 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3175000 6308.0055 12236.7303 4965.1765 238.8621 -113201.1996 1098.4628 2.0567 0.0000 35436.8548 -52915.0509 310.4757 -88351.9057 -52728.6465 309.5905 -12269.6305 -23.8413 456532.8636 -4.6407 -4.4231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3175000 WRITING COORDINATES TO DCD FILE AT STEP 3175000 WRITING COORDINATES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART VELOCITIES SMD 3175100 -23.7401 -6.64205 -25.1333 0 0 -86.1322 PRESSURE: 3175100 -11307.1 -48.1705 141.085 -48.1705 -11997.5 113.053 145.024 118.771 -13768 GPRESSURE: 3175100 737.623 140.534 199.354 -115.412 271.947 103.367 -9.2123 152.996 -1597.62 PRESSAVG: 3175100 775.725 67.677 -113.106 67.677 594.924 114.276 -109.701 116.768 -1385.37 GPRESSAVG: 3175100 769.643 66.8144 -111.405 52.7272 595.03 117.941 -100.103 122.908 -1381.1 ENERGY: 3175100 6381.9974 12323.0446 4989.5600 249.8231 -113071.8455 1079.3366 1.5730 0.0000 35125.8517 -52920.6592 307.7509 -88046.5108 -52740.3760 309.7308 -12357.5397 -196.0162 456718.7232 -4.9064 -5.4765 SMD 3175200 -23.9904 -6.5812 -25.3281 0 0 -72.665 PRESSURE: 3175200 -11336.4 -349.06 118.466 -349.06 -12096.2 349.808 111.287 353.743 -13742.7 GPRESSURE: 3175200 665.277 -223.438 135.47 -218.114 427.32 366.816 -172.349 298.132 -1672.28 PRESSAVG: 3175200 825.344 40.3956 -54.9492 40.3956 516.858 90.019 -58.3523 93.6372 -1396.91 GPRESSAVG: 3175200 829.507 33.8404 -54.4309 33.9696 507.964 89.1839 -48.1358 79.7874 -1398.59 ENERGY: 3175200 6293.5070 12260.9308 4953.8306 229.7528 -113251.0682 1117.0181 0.7257 0.0000 35411.7899 -52983.5132 310.2561 -88395.3031 -52793.2535 309.2938 -12391.7810 -193.2272 456409.0930 -18.2363 -20.3726 SMD 3175300 -24.1362 -6.33112 -24.9099 0 0 -101.796 PRESSURE: 3175300 -11657.1 193.951 -42.3852 193.951 -12089.1 260.45 -49.2787 263.323 -13428.5 GPRESSURE: 3175300 539.895 158.002 5.01017 164.988 357.949 137.623 -196.47 236.329 -1153.6 PRESSAVG: 3175300 883.986 49.3942 -100.315 49.3942 614.533 165.093 -106.632 166.808 -1434.91 GPRESSAVG: 3175300 881.006 57.175 -95.1145 49.1315 618.618 161.539 -100.101 172.509 -1439.72 ENERGY: 3175300 6392.0495 12248.5784 4986.1264 235.3413 -113475.6290 1329.8955 1.8660 0.0000 35218.2920 -53063.4797 308.5608 -88281.7717 -52883.7159 309.5479 -12391.5954 -85.2513 455454.3671 21.2019 19.9687 SMD 3175400 -24.4856 -6.54755 -24.8151 0 0 -108.453 PRESSURE: 3175400 -11461.9 258.728 -211.299 258.728 -11315.6 414.756 -219.553 417.256 -13289.2 GPRESSURE: 3175400 671.232 121.959 -139.216 175.152 777.567 333.472 -176.883 231.718 -1235.12 PRESSAVG: 3175400 713.35 -10.2683 3.2253 -10.2683 605.355 139.947 -5.90641 142.871 -1378.98 GPRESSAVG: 3175400 724.718 -14.5755 -6.5604 0.171773 603.752 145.542 -15.9983 148.323 -1378.44 ENERGY: 3175400 6272.5259 12193.2862 5006.6198 244.0743 -113529.6080 1373.1869 3.0123 0.0000 35430.2449 -53006.6577 310.4178 -88436.9026 -52819.8643 309.8171 -12022.2221 71.2249 454498.3871 -20.0917 -16.6578 SMD 3175500 -24.3942 -6.30401 -25.3373 0 0 -72.2362 PRESSURE: 3175500 -10820.8 28.7547 24.2707 28.7547 -11153.3 275.222 30.9316 275.319 -13494.8 GPRESSURE: 3175500 1031.08 -89.2803 129.221 -358.81 740.271 65.3403 96.1093 -51.2544 -1491.96 PRESSAVG: 3175500 781.984 46.8066 -35.4432 46.8066 513.024 130.283 -33.0542 130.664 -1317.71 GPRESSAVG: 3175500 779.477 50.6971 -26.7838 33.6118 513.121 131.815 -35.7777 124.618 -1314.67 ENERGY: 3175500 6157.5790 12360.3618 5012.4076 267.1465 -113289.9444 1073.7983 2.3855 0.0000 35348.0623 -53068.2035 309.6977 -88416.2658 -52865.6347 309.9198 -11822.9855 93.1303 454679.9922 -7.5690 -7.3571 SMD 3175600 -24.0479 -6.41686 -25.4344 0 0 -65.5632 PRESSURE: 3175600 -11716.7 60.489 -180.062 60.489 -11966.7 89.062 -174.086 86.3309 -13249.2 GPRESSURE: 3175600 530.14 45.0723 -130.423 -181.596 76.3158 48.11 -277.371 -54.432 -1090.67 PRESSAVG: 3175600 796.376 20.2913 -8.59711 20.2913 606.506 163.389 0.553014 158.056 -1395.35 GPRESSAVG: 3175600 801.847 14.8753 -16.3328 35.7703 611.841 152.718 1.83069 153.166 -1399.71 ENERGY: 3175600 6373.3818 12273.9923 4968.5541 241.9886 -113405.5157 1034.5794 2.4859 0.0000 35434.7554 -53075.7782 310.4573 -88510.5336 -52887.2198 309.1069 -12310.8597 -161.4062 454003.7500 2.5119 4.6596 SMD 3175700 -23.9833 -6.33787 -25.2354 0 0 -79.4574 PRESSURE: 3175700 -11649.3 -35.1342 425.689 -35.1342 -11919.3 -199.206 437.556 -202.405 -14028.9 GPRESSURE: 3175700 783.562 -115.267 272.699 -94.8753 276.858 -303.829 283.793 -194.095 -1532.29 PRESSAVG: 3175700 840.772 -10.9875 -33.9244 -10.9875 475.249 -8.228 -22.9896 -8.62432 -1288.81 GPRESSAVG: 3175700 835.669 -5.56022 -22.7169 -9.7066 471.533 2.77751 -28.6154 -4.53037 -1282.49 ENERGY: 3175700 6400.1550 12258.5259 5012.1941 242.1356 -113075.8847 916.7201 1.4633 0.0000 35170.6783 -53074.0123 308.1436 -88244.6907 -52891.1097 308.9930 -12532.4994 -157.2903 454280.2589 9.0704 8.2364 SMD 3175800 -24.1457 -6.03897 -25.3716 0 0 -70.0649 PRESSURE: 3175800 -11934.6 -146.54 88.4547 -146.54 -11798.6 -167.907 107.856 -157.9 -13547.5 GPRESSURE: 3175800 535.377 -131.865 69.5444 -23.7636 228.162 -196.668 62.6579 -219.461 -1412.78 PRESSAVG: 3175800 905.62 1.12175 30.0383 1.12175 483.825 44.4339 44.7755 49.5098 -1423.29 GPRESSAVG: 3175800 902.651 1.31718 28.2489 -7.23972 486.053 43.3958 34.7251 49.4152 -1429.54 ENERGY: 3175800 6467.3511 12254.7123 5015.9982 246.0142 -113363.0996 1147.3485 1.9809 0.0000 35158.8454 -53070.8490 308.0399 -88229.6944 -52889.8289 309.2764 -12426.8866 -216.4139 454125.4445 -11.2804 -13.6130 SMD 3175900 -24.0716 -6.66817 -25.4707 0 0 -63.25 PRESSURE: 3175900 -11857 200.635 -86.2227 200.635 -11491.3 217.883 -74.3782 231.869 -13187.7 GPRESSURE: 3175900 424.153 101.465 -92.999 183.883 648.962 271.396 -251.871 42.5352 -1265.22 PRESSAVG: 3175900 859.676 -59.9849 0.540823 -59.9849 518.519 163.143 20.7924 173.625 -1329.56 GPRESSAVG: 3175900 855.393 -61.717 -8.0813 -65.1923 525.492 162.466 29.6716 180.216 -1331.3 ENERGY: 3175900 6484.1035 12292.1836 4957.6866 254.8272 -113070.6201 1005.7597 1.8706 0.0000 35070.8838 -53003.3050 307.2693 -88074.1889 -52821.6101 308.7364 -12178.6874 -64.0351 455223.2075 16.2100 16.5274 SMD 3176000 -23.7462 -6.54732 -25.5475 0 0 -57.9811 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3176000 -11473 142.636 -9.25646 142.636 -12006.8 45.8702 -8.04458 49.7722 -13731.1 GPRESSURE: 3176000 662.726 105.62 161.547 153.549 144.503 75.323 32.8504 142.824 -1482.78 PRESSAVG: 3176000 740.027 22.5387 -32.6102 22.5387 471.681 218.214 -27.5291 224.999 -1228.35 GPRESSAVG: 3176000 740.076 27.8263 -19.0781 26.3604 466.324 215.075 -27.0817 211.197 -1222.32 TIMING: 3176000 CPU: 73895.5, 0.0233428/step Wall: 73895.5, 0.0233428/step, 18.3112 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3176000 6430.7724 12323.6727 5013.2162 227.8180 -113281.8917 1178.8079 0.6172 0.0000 35091.3505 -53015.6367 307.4486 -88106.9872 -52835.5959 309.0754 -12403.6385 -225.1851 455415.9049 -5.5481 -5.3080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3176000 WRITING COORDINATES TO DCD FILE AT STEP 3176000 WRITING COORDINATES TO RESTART FILE AT STEP 3176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3176000 FINISHED WRITING RESTART VELOCITIES SMD 3176100 -23.8331 -5.99289 -25.5527 0 0 -57.6875 PRESSURE: 3176100 -11025.5 211.796 276.053 211.796 -11957.4 12.4379 271.345 13.4467 -13080.9 GPRESSURE: 3176100 787.597 193.061 56.0736 85.5056 324.557 92.2574 72.4748 291.315 -1160.93 PRESSAVG: 3176100 848.637 -2.26614 -69.3006 -2.26614 544.053 -4.87213 -73.1792 -0.374618 -1333.92 GPRESSAVG: 3176100 850.55 -5.3417 -71.6165 11.1799 538.888 -3.71266 -79.5186 9.34271 -1343.08 ENERGY: 3176100 6393.2212 12248.5293 5042.6733 261.7278 -113468.0793 1328.0111 1.0860 0.0000 35153.2293 -53039.6014 307.9907 -88192.8307 -52854.9841 309.6787 -12021.2709 -16.2580 455403.3335 19.5883 15.4517 SMD 3176200 -23.8925 -6.388 -25.6924 0 0 -48.0504 PRESSURE: 3176200 -11027.2 90.4842 -227.143 90.4842 -11150.4 406.071 -230.23 403.275 -13691.8 GPRESSURE: 3176200 890.642 144.216 -277.663 168.796 820.623 423.585 -86.3985 202.517 -1490.71 PRESSAVG: 3176200 738.125 -19.4574 -171.678 -19.4574 610.648 102.875 -171.508 99.4358 -1391.11 GPRESSAVG: 3176200 745.279 -21.5123 -186.925 -21.9377 614.613 108.625 -152.167 102.648 -1383.36 ENERGY: 3176200 6278.4987 12383.4566 4986.1654 270.9027 -113512.4409 1264.8442 1.8660 0.0000 35245.3748 -53081.3325 308.7981 -88326.7073 -52890.7149 309.9043 -11956.4401 73.5167 455318.6113 -14.1120 -7.8234 LDB: ============= START OF LOAD BALANCING ============== 73944.6 LDB: ============== END OF LOAD BALANCING =============== 73944.6 SMD 3176300 -23.7485 -6.33862 -25.3538 0 0 -71.6448 PRESSURE: 3176300 -11247.3 -109.445 -482.299 -109.445 -11620.4 216.253 -483.998 218.495 -13735.9 GPRESSURE: 3176300 567.575 -91.1786 -146.939 -172.465 779.273 180.989 -160.553 308.4 -1406.65 PRESSAVG: 3176300 791.163 -7.95757 -150.039 -7.95757 594.751 208.453 -159.493 207.587 -1436.47 GPRESSAVG: 3176300 780.718 -3.09055 -140.816 -5.10447 595.443 202.048 -166.064 196.81 -1434.14 ENERGY: 3176300 6382.7260 12347.6300 5020.7348 242.4243 -113470.8421 1183.9423 0.8242 0.0000 35316.6886 -52975.8718 309.4229 -88292.5604 -52791.6040 309.5149 -12201.1782 -19.9351 455777.9794 -16.8535 -19.3261 LDB: ============= START OF LOAD BALANCING ============== 73947 LDB: TIME 73947 LOAD: AVG 1.54177 MAX 1.60961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26001 LDB: TIME 73947 LOAD: AVG 1.54177 MAX 1.60961 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26001 LDB: ============== END OF LOAD BALANCING =============== 73947 SMD 3176400 -23.888 -6.54809 -25.2239 0 0 -80.7432 PRESSURE: 3176400 -11300.7 230.639 -9.69632 230.639 -12081.3 567.392 -17.2039 572.087 -13983.7 GPRESSURE: 3176400 700.931 196.572 16.207 78.9428 436.364 331.542 226.289 297.274 -1562.23 PRESSAVG: 3176400 855.841 31.9887 -51.5953 31.9887 504.536 216.245 -59.5744 221.338 -1288.3 GPRESSAVG: 3176400 856.338 16.8752 -44.0309 33.8575 500.708 214.741 -63.3862 236.967 -1285 ENERGY: 3176400 6403.8788 12381.0520 4982.5083 263.9823 -113373.3999 1036.6950 2.4326 0.0000 35226.1770 -53076.6738 308.6299 -88302.8509 -52885.5449 309.5979 -12455.2381 -141.6456 455039.8062 24.0245 24.0169 SMD 3176500 -24.1325 -6.56484 -25.1219 0 0 -87.8977 PRESSURE: 3176500 -11580 214.201 205.007 214.201 -12142.2 373.675 198.049 383.87 -14222.5 GPRESSURE: 3176500 708.575 -48.3754 252.388 150.17 342.57 209.358 194.019 102.478 -1715.43 PRESSAVG: 3176500 776.675 46.7175 -16.4881 46.7175 484.742 208.608 -27.2068 215.479 -1292.23 GPRESSAVG: 3176500 785.995 46.0829 -23.2264 32.007 482.555 214.758 -22.147 206.736 -1301.12 ENERGY: 3176500 6394.7754 12316.7622 5027.3785 254.9558 -113225.7270 998.2150 2.5807 0.0000 35178.8606 -53052.1988 308.2153 -88231.0594 -52867.8690 309.3613 -12648.2075 -221.4279 455049.2283 -10.2700 -10.8570 SMD 3176600 -24.0787 -6.52887 -25.2835 0 0 -76.7408 PRESSURE: 3176600 -11093.5 54.0455 -82.8496 54.0455 -11444.2 141.756 -81.8625 150.062 -13979.7 GPRESSURE: 3176600 1203.06 101.028 -55.8652 3.33077 1007.97 -85.8768 -151.466 103.999 -1239.72 PRESSAVG: 3176600 893.071 104.233 -79.0126 104.233 510.403 207.177 -79.2575 219.661 -1368.17 GPRESSAVG: 3176600 894.99 116.157 -75.1882 107.499 505.603 207.226 -88.8952 205.427 -1368.38 ENERGY: 3176600 6415.0326 12375.8283 5017.6135 275.0046 -113643.9074 1377.8622 2.1554 0.0000 35175.8915 -53004.5193 308.1893 -88180.4108 -52819.5485 309.5345 -12172.4370 323.7696 454105.0190 11.7693 10.7373 SMD 3176700 -24.6009 -6.32168 -25.1798 0 0 -84.0128 PRESSURE: 3176700 -11295.7 383.158 -502.717 383.158 -11834.1 0.492427 -500.736 6.8337 -13762 GPRESSURE: 3176700 689.276 245.164 -346.741 229.514 219.359 -12.3069 -158.121 35.721 -1592.87 PRESSAVG: 3176700 1023.15 30.3012 -106.671 30.3012 464.828 -6.79706 -105.401 -0.657777 -1427.05 GPRESSAVG: 3176700 1007.8 31.1984 -107.016 27.9618 473.598 -11.4143 -99.9693 18.2568 -1434.26 ENERGY: 3176700 6387.1635 12493.1119 4976.5394 249.7434 -113658.4139 1045.2614 1.7348 0.0000 35340.5586 -53164.3009 309.6320 -88504.8594 -52971.5165 309.8349 -12297.3035 -228.0782 453624.9913 20.3106 15.7122 SMD 3176800 -24.7653 -6.58869 -25.3796 0 0 -70.2001 PRESSURE: 3176800 -10871.5 141.851 227.682 141.851 -10990.5 273.256 228.229 280.698 -13018.4 GPRESSURE: 3176800 1222.18 45.9413 235.855 71.0143 1287.98 188.781 -1.53951 236.544 -840.455 PRESSAVG: 3176800 864.169 55.0621 -67.0585 55.0621 492.855 84.9956 -63.9191 91.538 -1402.25 GPRESSAVG: 3176800 877.669 50.2863 -64.5431 67.9232 491.513 78.2948 -70.5182 89.2748 -1393.63 ENERGY: 3176800 6403.7015 12270.1248 4975.5156 250.7512 -113911.9055 1581.9180 2.3308 0.0000 35233.1085 -53194.4551 308.6906 -88427.5636 -53020.2245 308.6220 -11626.8365 556.5704 453870.8563 -15.0757 -8.1498 SMD 3176900 -24.4582 -6.5943 -25.104 0 0 -89.417 PRESSURE: 3176900 -11266 -173.904 -273.717 -173.904 -12325.9 52.24 -271.305 55.9967 -13571 GPRESSURE: 3176900 923.422 -32.2521 -136.004 -88.0564 200.969 44.4746 -110.333 208.191 -1674.89 PRESSAVG: 3176900 790.205 56.3579 -50.5724 56.3579 382.032 159.112 -48.0299 163.571 -1212.32 GPRESSAVG: 3176900 792.017 64.07 -53.3135 46.3529 395.621 168.221 -46.6375 153.961 -1217.4 ENERGY: 3176900 6422.8042 12315.5737 4972.3326 239.1303 -113299.4244 1011.7993 2.3862 0.0000 35186.7698 -53148.6283 308.2846 -88335.3981 -52965.1083 309.6239 -12387.6317 -183.4986 454011.2650 -13.3620 -9.9222 SMD 3177000 -24.7077 -6.77743 -25.0769 0 0 -91.3743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3177000 -11982.8 -26.0121 -21.2432 -26.0121 -12378 55.8817 -28.0218 60.2902 -13957.4 GPRESSURE: 3177000 520.279 -79.3004 4.29212 37.8225 76.0458 59.6326 -111.693 223.956 -1668.08 PRESSAVG: 3177000 895.306 22.9702 -17.2211 22.9702 533.593 105.523 -21.0725 110.682 -1328.1 GPRESSAVG: 3177000 893.741 11.5321 -26.1435 24.5136 528.491 96.5615 -19.8088 125.68 -1322.26 TIMING: 3177000 CPU: 73918.9, 0.0234308/step Wall: 73918.9, 0.0234308/step, 18.3737 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3177000 6460.5029 12344.3706 4932.6057 242.8610 -113575.9299 1111.8782 3.1297 0.0000 35322.2561 -53158.3259 309.4716 -88480.5819 -52974.9026 308.8346 -12772.6940 -357.2525 454584.1281 33.6010 33.3253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3177000 WRITING COORDINATES TO DCD FILE AT STEP 3177000 WRITING COORDINATES TO RESTART FILE AT STEP 3177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3177000 FINISHED WRITING RESTART VELOCITIES SMD 3177100 -24.4565 -6.73532 -25.0817 0 0 -91.11 PRESSURE: 3177100 -11109.2 5.78974 -8.78435 5.78974 -11739.5 591.297 -16.8329 592.428 -13364.4 GPRESSURE: 3177100 1041.2 80.696 -187.533 -77.4695 594.86 494.745 -62.625 392.092 -1142.36 PRESSAVG: 3177100 852.785 15.2829 -31.3108 15.2829 495.378 209.085 -39.5535 212.399 -1354.43 GPRESSAVG: 3177100 849.87 30.1504 -23.5965 21.1417 495.171 213.39 -37.4386 200.734 -1355.1 ENERGY: 3177100 6339.1828 12452.6459 4976.7374 255.4124 -113417.6771 1144.4131 2.7526 0.0000 35121.2257 -53125.3072 307.7103 -88246.5329 -52942.0179 309.7436 -12071.0532 164.5641 455439.3366 -2.0896 -3.3541 SMD 3177200 -24.3284 -7.04509 -25.2733 0 0 -77.8628 PRESSURE: 3177200 -12277.8 264.356 203.328 264.356 -11989.7 436.998 196.492 438.295 -13413.8 GPRESSURE: 3177200 452.975 308.151 64.9035 277.149 428.028 306.429 248.097 313.82 -1134.9 PRESSAVG: 3177200 854.618 28.1293 2.06579 28.1293 512.117 82.9248 -8.38737 84.9795 -1340.37 GPRESSAVG: 3177200 853.211 10.7009 -4.95821 28.1285 511.193 87.775 -1.58244 87.8651 -1335.3 ENERGY: 3177200 6406.3540 12282.6882 4956.6963 234.8481 -113427.7155 1198.9236 2.6660 0.0000 35217.4841 -53128.0551 308.5537 -88345.5392 -52941.1413 309.1161 -12560.4412 -84.6325 455396.3090 8.7890 9.6998 SMD 3177300 -24.4222 -6.67228 -25.4402 0 0 -66.3389 PRESSURE: 3177300 -11710.3 227.166 -7.68591 227.166 -12230.1 253.15 -8.65831 244.779 -13679.2 GPRESSURE: 3177300 843.531 286.735 -78.695 233.311 588.704 193.703 -66.4756 60.1317 -1533.1 PRESSAVG: 3177300 757.929 15.9217 -49.4418 15.9217 544.996 102.127 -51.0776 98.8494 -1208.5 GPRESSAVG: 3177300 760.469 26.3674 -45.7859 3.91783 536.559 107.058 -55.7582 94.2067 -1214.48 ENERGY: 3177300 6423.0960 12300.6795 5049.7043 244.7554 -113347.8215 884.6772 1.8313 0.0000 35178.5259 -53264.5519 308.2124 -88443.0778 -53081.2672 309.2759 -12539.8802 -33.6214 455101.2999 31.4747 27.5168 SMD 3177400 -24.5978 -6.33438 -25.112 0 0 -89.2127 PRESSURE: 3177400 -11130.9 206.307 221.625 206.307 -12177.1 -127.326 226.421 -148.658 -14137.1 GPRESSURE: 3177400 822.558 138.967 253.158 58.5631 167.623 14.6946 161.579 -51.279 -1626.19 PRESSAVG: 3177400 750.439 31.8204 34.9802 31.8204 578.442 71.5276 36.6623 60.2334 -1280.67 GPRESSAVG: 3177400 744.72 35.6589 39.4727 44.7757 576.936 66.6907 39.7698 58.1006 -1291.09 ENERGY: 3177400 6412.8895 12272.9014 4976.6045 239.2965 -113032.3158 851.2820 2.1860 0.0000 35046.0413 -53231.1145 307.0516 -88277.1558 -53051.6622 308.9533 -12481.6912 -212.0015 454548.3843 16.0710 10.1877 SMD 3177500 -24.3168 -6.52402 -25.4617 0 0 -64.9864 PRESSURE: 3177500 -10693 225.106 -301.193 225.106 -11486.1 294.328 -300.823 271.925 -13529.4 GPRESSURE: 3177500 1056.54 230.687 -358.857 168.384 596.647 238.543 -150.722 250.923 -1104.04 PRESSAVG: 3177500 906.193 41.0363 13.2449 41.0363 544.018 50.335 13.4151 29.0715 -1435.4 GPRESSAVG: 3177500 907.473 34.1471 10.7947 33.7529 536.51 42.7914 10.455 37.2585 -1426.97 ENERGY: 3177500 6439.3285 12273.9221 4970.8665 271.1492 -113496.2949 1162.6943 2.8388 0.0000 35286.5101 -53088.9854 309.1585 -88375.4955 -52906.8356 309.0338 -11902.8306 183.0506 454462.3675 4.9360 5.6704 SMD 3177600 -24.2007 -6.24382 -25.0413 0 0 -94.2624 PRESSURE: 3177600 -10911.6 362.061 280.651 362.061 -11508.6 -284.661 301.01 -312.342 -13534.8 GPRESSURE: 3177600 845.185 229.317 159.843 63.3705 465.294 -225.575 179.427 -233.947 -1424.41 PRESSAVG: 3177600 851.211 6.8678 -65.9151 6.8678 543.796 -5.144 -54.9159 -29.8551 -1389.87 GPRESSAVG: 3177600 852.949 0.755773 -57.2795 -3.95809 544.127 -0.806085 -61.9296 -25.6384 -1392.49 ENERGY: 3177600 6404.3322 12410.7507 4993.7116 257.6077 -113460.1323 976.2351 2.9677 0.0000 35331.3063 -53083.2209 309.5509 -88414.5272 -52899.4295 309.5215 -11985.0429 -37.9771 455508.9957 1.7122 1.5301 SMD 3177700 -23.9634 -6.2628 -24.7337 0 0 -115.701 PRESSURE: 3177700 -11320.7 206.376 97.4683 206.376 -11406.8 -247.443 106.882 -263.899 -13417.7 GPRESSURE: 3177700 724.226 80.7523 101.077 -36.6017 680.1 -149.375 -56.1498 -193.584 -1219.29 PRESSAVG: 3177700 785.623 11.1796 37.78 11.1796 393.832 96.7081 52.3789 75.2878 -1198.86 GPRESSAVG: 3177700 794.048 21.4296 24.8422 23.2094 401.773 104.277 58.5342 65.2494 -1203.13 ENERGY: 3177700 6425.3431 12260.2245 4954.3482 261.0123 -113519.9553 1278.2273 2.0242 0.0000 35267.2785 -53071.4973 308.9900 -88338.7758 -52890.3207 310.0495 -12048.3729 61.6786 455963.4930 -6.4671 -2.4364 SMD 3177800 -24.3715 -6.31392 -25.2778 0 0 -77.9698 PRESSURE: 3177800 -11085.6 -206.74 150.007 -206.74 -11569.8 155.969 167.732 146.66 -13541.7 GPRESSURE: 3177800 916.289 -253.785 -13.9021 -234.13 242.124 201.19 160.09 149.216 -1445.89 PRESSAVG: 3177800 883.04 -23.3568 -65.8164 -23.3568 495.98 43.5339 -52.007 29.5054 -1337.97 GPRESSAVG: 3177800 877.181 -16.337 -53.7827 -33.092 494.202 41.3416 -53.3996 32.2142 -1330.25 ENERGY: 3177800 6373.0633 12219.3900 4966.9556 237.0697 -113483.3762 1185.9285 1.9963 0.0000 35462.6784 -53036.2945 310.7019 -88498.9729 -52844.6440 310.2453 -12065.7151 -95.8251 455730.4746 13.6844 13.7122 SMD 3177900 -24.2074 -6.58812 -25.0144 0 0 -96.3424 PRESSURE: 3177900 -11425.1 143.408 86.0273 143.408 -12014.2 139.25 95.9133 124.247 -12962.6 GPRESSURE: 3177900 750.302 229.919 30.9702 82.6283 428.597 5.97677 65.4618 179.143 -757.08 PRESSAVG: 3177900 630.297 -3.14675 61.7368 -3.14675 476.684 75.1706 73.9088 64.2252 -1091.72 GPRESSAVG: 3177900 634.079 -10.9173 45.4599 5.49765 476.737 76.629 81.9216 54.776 -1093.16 ENERGY: 3177900 6378.0231 12297.2956 4935.5023 243.4093 -113587.8583 1359.4632 1.9162 0.0000 35276.2011 -53096.0474 309.0681 -88372.2485 -52909.6417 309.4140 -12133.9649 140.6062 455258.4492 5.0855 5.8844 SMD 3178000 -24.2636 -6.25969 -25.2576 0 0 -79.5098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3178000 -11742.1 -43.5853 -393.19 -43.5853 -12252.2 -216.565 -383.441 -229.123 -13347.6 GPRESSURE: 3178000 725.795 96.8588 -313.245 -93.7492 143.422 -270.066 -370.684 -231.946 -1043.24 PRESSAVG: 3178000 806.813 -104.721 -118.966 -104.721 469.857 27.3109 -111.245 12.1288 -1228.34 GPRESSAVG: 3178000 806.974 -102.492 -112.459 -96.1516 468.242 25.7939 -116.528 22.189 -1219.76 TIMING: 3178000 CPU: 73942.3, 0.0233745/step Wall: 73942.3, 0.0233745/step, 18.323 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3178000 6355.2421 12378.4207 5005.0843 244.0491 -113750.7721 1331.0476 2.0652 0.0000 35245.5797 -53189.2833 308.7998 -88434.8630 -53003.7243 309.6460 -12447.2997 -58.0061 454083.5231 16.1088 18.4860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3178000 WRITING COORDINATES TO DCD FILE AT STEP 3178000 WRITING COORDINATES TO RESTART FILE AT STEP 3178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3178000 FINISHED WRITING RESTART VELOCITIES SMD 3178100 -24.5242 -6.21543 -25.269 0 0 -78.7887 PRESSURE: 3178100 -11422.4 38.5607 -335.711 38.5607 -11447.4 40.0188 -330.449 27.9893 -13128.2 GPRESSURE: 3178100 762.255 115.817 -200.157 -38.4314 757.912 -53.6112 -200.129 -8.96496 -1170.19 PRESSAVG: 3178100 715.772 -66.2479 -136.725 -66.2479 449.6 93.1591 -131.55 80.0959 -1129.49 GPRESSAVG: 3178100 706.546 -72.3453 -136.038 -78.0415 459.861 85.2575 -141.306 83.1475 -1145.15 ENERGY: 3178100 6405.8860 12271.1501 4968.4952 252.9764 -113406.8952 1124.0660 2.2914 0.0000 35212.0707 -53169.9592 308.5063 -88382.0299 -52984.3127 309.4625 -11999.3270 116.6583 454094.1116 11.9608 7.0848 SMD 3178200 -24.3288 -6.16287 -24.802 0 0 -111.306 PRESSURE: 3178200 -11367.7 66.3445 -298.134 66.3445 -11787.1 209.812 -284.555 199.288 -13004.4 GPRESSURE: 3178200 895.151 1.23484 -28.6114 89.6164 679.843 198.299 -128.21 141.886 -1122.37 PRESSAVG: 3178200 696.23 -54.0716 -187.229 -54.0716 491.991 175.812 -172.523 160.243 -1236 GPRESSAVG: 3178200 703.163 -52.7737 -181.357 -39.5848 489.707 180.756 -160.949 162.623 -1235.38 ENERGY: 3178200 6401.7637 12348.9306 4976.2122 257.2181 -113333.1938 1031.7320 1.5903 0.0000 35185.9391 -53129.8077 308.2773 -88315.7468 -52940.2574 309.8670 -12053.0889 150.8750 454489.6411 -15.9277 -14.1709 SMD 3178300 -23.9499 -6.22774 -24.8323 0 0 -109.267 PRESSURE: 3178300 -12223.8 -91.6882 227.453 -91.6882 -12031.8 111.595 245.507 99.9414 -13261 GPRESSURE: 3178300 302.265 -174.664 184.188 -74.2043 672.07 -161.07 330.289 -98.4065 -1331.52 PRESSAVG: 3178300 709.181 -2.64471 -175.816 -2.64471 545.258 34.4936 -159.589 23.0596 -1239.74 GPRESSAVG: 3178300 714.061 3.11839 -175.074 -15.431 548.385 33.6618 -164.641 26.7864 -1232.81 ENERGY: 3178300 6489.5175 12201.6978 4946.4908 256.9096 -113688.8686 1182.2688 1.2598 0.0000 35434.2654 -53176.4590 310.4530 -88610.7244 -52991.3022 308.9784 -12505.5528 -119.0625 454962.3380 4.9001 9.8773 SMD 3178400 -23.9838 -5.92104 -24.8065 0 0 -111.134 PRESSURE: 3178400 -11282.1 99.9642 99.9745 99.9642 -11958.5 113.858 114.534 102.877 -12972.9 GPRESSURE: 3178400 1024.5 87.8553 22.3858 171.709 597.343 -69.1856 -120.055 -10.4715 -813.843 PRESSAVG: 3178400 739.594 26.9851 -41.7541 26.9851 489.828 40.9434 -24.738 31.7779 -1229.75 GPRESSAVG: 3178400 726.197 29.4163 -48.6259 34.8217 478.358 37.1712 -26.4732 22.4753 -1220.24 ENERGY: 3178400 6388.9372 12394.9233 5003.4522 224.5853 -113753.7803 1477.7159 0.8628 0.0000 35075.8603 -53187.4433 307.3129 -88263.3036 -53005.4950 309.7190 -12071.1409 269.3328 454962.2677 -0.1078 -5.2299 SMD 3178500 -24.1314 -5.94399 -24.8784 0 0 -106.204 PRESSURE: 3178500 -11223.9 366.944 -107.083 366.944 -12089.1 -55.059 -85.4512 -72.417 -12978.4 GPRESSURE: 3178500 1002.94 189.967 -292.881 69.057 441.236 -141.042 -118.22 -114.946 -944.107 PRESSAVG: 3178500 768.34 133.603 29.8899 133.603 517.23 30.7386 49.7289 14.5167 -1233.32 GPRESSAVG: 3178500 769.103 128.307 28.4278 124.459 516.86 31.4484 55.7303 15.6904 -1245.62 ENERGY: 3178500 6415.2818 12248.9354 5027.0013 248.1654 -113403.4692 1307.1182 1.6352 0.0000 34996.3141 -53159.0179 306.6159 -88155.3320 -52972.7996 308.8408 -12097.1207 166.6900 454981.8421 17.4161 13.4475 SMD 3178600 -24.1495 -6.05793 -24.9505 0 0 -101.264 PRESSURE: 3178600 -11629.1 130.957 -92.4451 130.957 -11909.2 398.323 -77.0105 381.38 -13645.4 GPRESSURE: 3178600 475.797 -89.3282 -230.647 51.2885 248.395 119.364 16.5814 288.145 -1547.24 PRESSAVG: 3178600 666.194 -23.9046 -67.2831 -23.9046 458.132 86.987 -46.7515 70.6362 -1147.72 GPRESSAVG: 3178600 664.163 -21.3874 -62.9221 -10.8077 459.909 84.877 -44.5506 69.4991 -1146.91 ENERGY: 3178600 6353.9802 12177.8536 4989.0283 252.1791 -113515.1155 1138.8173 2.3408 0.0000 35411.0555 -53189.8607 310.2496 -88600.9162 -52994.6587 308.8923 -12394.5922 -274.3501 455165.6426 -7.7989 -7.6133 SMD 3178700 -23.8639 -6.22477 -24.6495 0 0 -122.248 PRESSURE: 3178700 -10739.5 -25.2114 -221.345 -25.2114 -11136.7 161.95 -210.958 154.167 -13036.4 GPRESSURE: 3178700 920.069 -140.729 -165.574 -132.933 881.852 275.576 8.08211 -46.8822 -771.852 PRESSAVG: 3178700 746.843 -58.3117 -74.3585 -58.3117 480.805 43.4718 -59.2281 30.6217 -1263.98 GPRESSAVG: 3178700 754.949 -60.086 -63.4141 -64.4415 481.835 55.2729 -67.5597 26.501 -1261.14 ENERGY: 3178700 6349.9699 12249.1465 5028.5306 249.1199 -113913.7182 1527.5286 0.9310 0.0000 35224.4693 -53284.0223 308.6149 -88508.4917 -53096.5309 309.5300 -11637.5377 343.3562 454273.4561 -12.1102 -8.1171 SMD 3178800 -23.8015 -6.15574 -24.7731 0 0 -113.727 PRESSURE: 3178800 -11024.2 -113.2 -173.174 -113.2 -11176.3 315.312 -157.167 297.396 -13079.4 GPRESSURE: 3178800 810.493 -190.204 -197.561 53.634 597.998 335.395 -5.60393 301.05 -911.684 PRESSAVG: 3178800 676.365 -95.7299 -58.1252 -95.7299 526.472 17.0576 -44.2873 6.31374 -1221.4 GPRESSAVG: 3178800 674.603 -87.8537 -61.6306 -100.988 527.593 10.6909 -48.5455 14.6484 -1220.07 ENERGY: 3178800 6402.6717 12289.2191 5023.7894 243.5675 -113784.4332 1421.5360 3.8065 0.0000 35120.8656 -53278.9774 307.7072 -88399.8430 -53092.8440 308.4289 -11759.9904 165.6022 454784.7244 -6.1880 -5.9578 SMD 3178900 -23.6464 -6.31627 -24.8375 0 0 -109.327 PRESSURE: 3178900 -11477.9 -94.3873 -91.0366 -94.3873 -11687.5 234.814 -75.9145 214.559 -13363 GPRESSURE: 3178900 430.1 -101.681 136.799 -119.959 372.121 296.725 -12.7236 223.891 -1329.2 PRESSAVG: 3178900 811.799 -13.8569 -79.096 -13.8569 438.513 47.6844 -65.6256 26.1207 -1245.35 GPRESSAVG: 3178900 815.054 -27.1509 -80.1433 -9.42933 449.293 48.9376 -60.2633 15.9621 -1244.03 ENERGY: 3178900 6459.0198 12188.9338 4989.5511 255.4670 -113504.8249 1147.3480 4.1338 0.0000 35204.2168 -53256.1546 308.4375 -88460.3714 -53067.5674 309.0168 -12176.1217 -175.6581 455399.0208 1.6553 6.7733 SMD 3179000 -24.1574 -5.99643 -24.9345 0 0 -102.658 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3179000 -10900.3 124.547 60.967 124.547 -11893.3 -301.157 78.55 -309.003 -13175 GPRESSURE: 3179000 1106.69 244.687 263.88 250.469 736.198 -54.4402 68.4236 -84.9276 -825.815 PRESSAVG: 3179000 887.87 -77.374 57.8856 -77.374 374.52 91.7864 76.7068 77.6207 -1256.34 GPRESSAVG: 3179000 890.499 -68.6767 57.9182 -81.1475 369.054 82.2959 70.8367 82.6216 -1250.78 TIMING: 3179000 CPU: 73965.7, 0.0233901/step Wall: 73965.7, 0.0233901/step, 18.3288 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3179000 6311.0511 12200.9988 5055.6018 249.6086 -113668.6066 1404.2922 4.3569 0.0000 35160.5161 -53282.1811 308.0546 -88442.6972 -53097.2561 308.5030 -11989.5215 339.0245 454597.0531 2.0171 2.9230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3179000 WRITING COORDINATES TO DCD FILE AT STEP 3179000 WRITING COORDINATES TO RESTART FILE AT STEP 3179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3179000 FINISHED WRITING RESTART VELOCITIES SMD 3179100 -23.9938 -6.45099 -25.2873 0 0 -78.2132 PRESSURE: 3179100 -11301.5 -359.183 -401.668 -359.183 -11948.8 -42.953 -400.299 -53.5589 -13425.3 GPRESSURE: 3179100 996.649 -72.1689 -482.798 22.9892 703.072 61.0805 -492.269 50.9818 -801.037 PRESSAVG: 3179100 875.683 -24.0232 -56.8958 -24.0232 445.04 -88.0368 -47.5039 -98.053 -1227.54 GPRESSAVG: 3179100 868.216 -37.7868 -63.2083 -23.7838 448.705 -74.8333 -43.7533 -98.3185 -1231.29 ENERGY: 3179100 6390.4191 12233.5235 5038.4583 246.5296 -113733.9058 1402.9590 3.4134 0.0000 35108.1025 -53310.5004 307.5954 -88418.6030 -53125.0533 309.0894 -12225.2181 299.5611 454520.1837 31.0593 28.5447 SMD 3179200 -24.0948 -6.67171 -25.5089 0 0 -62.8831 PRESSURE: 3179200 -11572.4 -171.61 -240.296 -171.61 -12114.5 -26.9238 -222.533 -41.4776 -13459.3 GPRESSURE: 3179200 567.488 -114.473 -222.887 -94.1376 305.53 -14.398 -240.627 113.956 -945.746 PRESSAVG: 3179200 799.788 -51.1675 16.9309 -51.1675 409.457 98.785 30.2963 87.6484 -1193.11 GPRESSAVG: 3179200 794.796 -46.4116 10.9053 -39.2967 398.863 94.3398 25.4191 83.9647 -1195.93 ENERGY: 3179200 6400.0109 12224.0444 5028.4488 235.6412 -114000.1985 1448.9544 1.7681 0.0000 35291.6990 -53369.6316 309.2039 -88661.3306 -53175.8274 308.8971 -12382.0463 -24.2429 454807.6801 5.3797 -0.7569 SMD 3179300 -24.1932 -6.43505 -25.5263 0 0 -61.745 PRESSURE: 3179300 -11224.7 325.47 466.263 325.47 -12272.9 393.898 482.491 371.518 -13116.1 GPRESSURE: 3179300 842.428 78.9042 376.059 65.8159 265.81 335.587 273.756 234.619 -1113.65 PRESSAVG: 3179300 761.676 -43.0797 9.8878 -43.0797 348.856 17.1585 24.9084 -4.31181 -1202.69 GPRESSAVG: 3179300 767.15 -44.4354 10.9729 -52.6091 354.322 20.3972 26.7913 0.998207 -1213.61 ENERGY: 3179300 6397.4260 12165.9640 4986.1140 230.8597 -113773.1992 1364.9175 2.8060 0.0000 35187.3222 -53437.7897 308.2894 -88625.1120 -53256.0822 309.2110 -12204.5751 -1.8033 454887.1448 -30.7198 -30.7131 SMD 3179400 -23.923 -6.69095 -25.2023 0 0 -84.3294 PRESSURE: 3179400 -12049.8 -23.02 -58.7874 -23.02 -12366 155.565 -29.7647 123.505 -13939.5 GPRESSURE: 3179400 19.8484 -135.696 -61.1683 -178.116 42.329 106.09 22.3715 82.0505 -1816.26 PRESSAVG: 3179400 846.53 -61.8411 137.236 -61.8411 367.574 177.221 159.898 150.805 -1231.02 GPRESSAVG: 3179400 840.121 -70.9615 141.784 -63.6996 365.129 160.305 152.384 152.257 -1220.55 ENERGY: 3179400 6490.8848 12344.8069 4981.1204 245.4310 -113396.4962 992.3645 6.1380 0.0000 34942.2796 -53393.4709 306.1425 -88335.7505 -53210.8147 308.6822 -12785.1135 -584.6947 456215.0916 -5.6372 -5.0985 SMD 3179500 -24.3323 -6.24283 -24.7615 0 0 -115.019 PRESSURE: 3179500 -11414.4 -121.571 -283.773 -121.571 -11201.5 173.877 -260.711 145.272 -13310.5 GPRESSURE: 3179500 937.46 -25.5747 -197.683 -73.4461 859.727 40.3013 -103.111 -56.8647 -991.009 PRESSAVG: 3179500 844.822 -37.4467 125.853 -37.4467 484.028 178.625 152.9 146.354 -1276.68 GPRESSAVG: 3179500 851.64 -28.1608 119.034 -20.9041 485.032 181.106 164.76 143.816 -1278.21 ENERGY: 3179500 6416.0197 12156.5798 5003.2364 240.4054 -113474.0628 1167.3923 4.6354 0.0000 35053.6039 -53432.1899 307.1179 -88485.7938 -53245.1367 307.3652 -11975.4642 268.7261 455916.0652 17.3885 19.4867 SMD 3179600 -24.3631 -5.97673 -25.0083 0 0 -97.9432 PRESSURE: 3179600 -11424.6 -11.1631 97.9423 -11.1631 -12324.4 253.756 117.724 235.14 -13118.3 GPRESSURE: 3179600 931.154 -8.46259 -165.195 106.865 114.667 -55.2957 -142.331 -131.95 -871.22 PRESSAVG: 3179600 877.838 -40.8479 48.0786 -40.8479 424.357 120.58 70.7437 93.7029 -1347.09 GPRESSAVG: 3179600 877.588 -32.0691 57.5222 -59.1269 431.305 125.933 68.9005 90.2739 -1344.1 ENERGY: 3179600 6398.4687 12201.1413 5027.9489 254.2416 -113753.9927 1260.4038 4.6338 0.0000 35153.2276 -53453.9269 307.9907 -88607.1546 -53267.0403 307.5717 -12289.1139 58.2002 455315.0110 -14.9640 -11.7358 SMD 3179700 -24.2233 -6.36538 -25.3745 0 0 -72.5679 PRESSURE: 3179700 -11188.6 24.071 198.683 24.071 -12014.6 409.546 218.741 397.923 -13361.1 GPRESSURE: 3179700 1060.83 98.699 120.435 3.11961 451.034 115.888 40.5028 129.57 -1212.15 PRESSAVG: 3179700 933.14 -3.11691 55.6724 -3.11691 412.62 169.843 76.3704 155.646 -1270.11 GPRESSAVG: 3179700 933.018 -15.6463 52.8258 4.68112 403 170.987 74.2413 154.003 -1281.01 ENERGY: 3179700 6401.5579 12113.3766 5020.9670 231.6679 -113566.8125 1278.4408 5.2063 0.0000 35080.8777 -53434.7183 307.3568 -88515.5960 -53249.6040 308.2095 -12188.0942 99.9060 456232.3810 25.2154 18.3375 SMD 3179800 -24.1177 -6.20575 -25.2703 0 0 -79.8783 PRESSURE: 3179800 -11466.1 41.6083 -108.567 41.6083 -12267.3 358.874 -85.3016 352.575 -13490.9 GPRESSURE: 3179800 925.068 -12.3757 -209.846 -121.522 375.112 169.744 -92.2089 100.509 -1149.18 PRESSAVG: 3179800 882.509 60.5572 56.0467 60.5572 419.165 199.558 76.7927 189.23 -1326.45 GPRESSAVG: 3179800 875.596 79.1051 54.5105 51.6938 422.451 193.312 77.542 192.943 -1316.67 ENERGY: 3179800 6443.6156 12237.9237 4980.8476 234.9037 -114120.8602 1617.7777 4.0045 0.0000 35118.4329 -53483.3545 307.6859 -88601.7874 -53300.0978 307.3407 -12408.1017 50.3349 455121.1476 -8.2598 -6.2093 SMD 3179900 -24.4098 -6.33642 -25.207 0 0 -84.3479 PRESSURE: 3179900 -10927.5 339.325 520.32 339.325 -11534.8 47.9448 561.167 35.8264 -13711.5 GPRESSURE: 3179900 1030.16 61.8475 224.563 84.3954 553.024 26.0242 398.025 -0.681052 -1528.52 PRESSAVG: 3179900 963.675 -45.6415 183.588 -45.6415 553.481 150.92 216.388 138.141 -1483.66 GPRESSAVG: 3179900 966.957 -60.7623 186.532 -40.3334 546.023 155.459 224.037 144.417 -1484.39 ENERGY: 3179900 6423.5279 12141.4494 4936.1656 241.1145 -113453.8115 1271.4342 4.9784 0.0000 35003.3154 -53431.8261 306.6773 -88435.1414 -53248.9501 307.5010 -12057.9105 18.2206 456327.0310 11.1656 9.5313 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3180000 -24.7516 -6.15898 -25.1361 0 0 -89.3428 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3180000 -10855.6 -13.1743 217.085 -13.1743 -11721.5 558.952 251.942 547.168 -13770.3 GPRESSURE: 3180000 833.205 -154.667 159.161 -67.7924 370.911 349.907 277.501 328.685 -1618.95 PRESSAVG: 3180000 863.71 -77.1094 165.589 -77.1094 483.489 224.936 200.679 211.75 -1275.13 GPRESSAVG: 3180000 859.997 -74.3932 159.92 -79.8541 483.195 229.749 188.68 195.894 -1269.2 TIMING: 3180000 CPU: 73989.1, 0.0234358/step Wall: 73989.1, 0.0234358/step, 18.3581 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180000 6497.9143 12151.6433 5044.6253 242.7600 -113638.0116 1258.1451 2.8503 0.0000 35026.0681 -53414.0053 306.8766 -88440.0735 -53231.4459 307.0549 -12115.8076 -138.2778 456330.1638 24.0235 24.6653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3180000 WRITING COORDINATES TO DCD FILE AT STEP 3180000 WRITING COORDINATES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART VELOCITIES SMD 3180100 -24.6745 -6.18225 -25.2674 0 0 -80.2908 PRESSURE: 3180100 -10872.7 -295.676 -298.822 -295.676 -11372.3 60.1366 -268.978 51.6403 -13675.3 GPRESSURE: 3180100 921.017 -164.477 -138.734 -178.285 495.761 -131.214 -31.457 -39.3198 -1466.59 PRESSAVG: 3180100 954.848 60.8438 50.6736 60.8438 494.894 260.253 85.2029 249.53 -1488.98 GPRESSAVG: 3180100 967.58 61.3133 53.9793 61.5342 494.625 255.649 93.2007 255.031 -1490.03 ENERGY: 3180100 6307.2281 12229.5229 5046.2269 230.8194 -113616.6201 1243.2086 2.2930 0.0000 35174.3610 -53382.9603 308.1759 -88557.3213 -53195.2047 307.7477 -11973.4184 -16.6047 455180.2477 -13.0781 -9.2762 SMD 3180200 -24.3604 -6.39956 -25.5111 0 0 -63.4259 PRESSURE: 3180200 -10589.2 -186.629 170.12 -186.629 -11722.6 816.972 194.38 810.777 -13141.7 GPRESSURE: 3180200 1359.87 123.764 219.558 -94.9968 622.29 703.783 351.772 554.387 -745.335 PRESSAVG: 3180200 821.559 -36.2267 116.832 -36.2267 425.296 226.668 145.548 221.447 -1276.73 GPRESSAVG: 3180200 817.786 -19.0167 115.161 -32.9935 429.844 220.682 145.5 225.454 -1271.08 ENERGY: 3180200 6372.5874 12086.6831 5028.5277 245.4022 -113601.3964 1409.1390 1.4863 0.0000 35142.9248 -53314.6459 307.9005 -88457.5706 -53125.9913 308.2752 -11817.8652 412.2765 454939.0023 -9.9577 -7.8167 LDB: ============= START OF LOAD BALANCING ============== 74038.2 LDB: ============== END OF LOAD BALANCING =============== 74038.2 SMD 3180300 -24.1134 -6.25924 -25.2457 0 0 -81.9395 PRESSURE: 3180300 -12015 -337.21 23.1366 -337.21 -11977.6 676.595 34.9878 660.655 -13859.1 GPRESSURE: 3180300 474.309 49.5777 64.5788 -97.9777 510.496 516.071 313.1 587.249 -1476.06 PRESSAVG: 3180300 793.99 -50.1559 159.718 -50.1559 520.061 233.359 174.05 221.561 -1188.27 GPRESSAVG: 3180300 794.295 -71.9112 163.586 -53.0009 527.009 248.703 172.118 217.019 -1192.8 ENERGY: 3180300 6323.5317 12307.9121 4993.4979 247.8680 -113686.9329 1318.0215 1.6586 0.0000 35149.3408 -53345.1024 307.9567 -88494.4432 -53154.2086 308.1144 -12617.2128 -163.7502 456312.8540 41.9254 42.8347 LDB: ============= START OF LOAD BALANCING ============== 74040.5 LDB: TIME 74040.5 LOAD: AVG 1.55105 MAX 1.58959 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2677 LDB: TIME 74040.5 LOAD: AVG 1.55105 MAX 1.58959 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2677 LDB: ============== END OF LOAD BALANCING =============== 74040.5 SMD 3180400 -24.0933 -6.04666 -24.9295 0 0 -103.977 PRESSURE: 3180400 -11795.6 -375 350.908 -375 -12147.3 468.762 370.788 454 -13502.7 GPRESSURE: 3180400 504.104 158.062 240.777 -211.654 599.801 210.18 228.623 127.987 -1228.66 PRESSAVG: 3180400 663.29 -6.55259 17.0008 -6.55259 539.278 189.87 33.6641 173.634 -1154.32 GPRESSAVG: 3180400 666.305 -0.00297594 9.68727 -9.23288 534.267 180.403 33.261 184.768 -1155.25 ENERGY: 3180400 6480.2482 12127.4559 5047.3255 250.2539 -113651.0683 1125.0080 2.2749 0.0000 35276.1785 -53342.3235 309.0679 -88618.5020 -53154.9940 308.2326 -12481.8712 -41.5850 455779.3626 16.0817 15.1075 SMD 3180500 -23.7743 -5.58804 -25.3736 0 0 -73.1917 PRESSURE: 3180500 -11686.4 -336.024 451.259 -336.024 -12658 490.261 455.263 473.68 -13733.8 GPRESSURE: 3180500 527.102 -127.638 310.203 -178.838 9.36468 189.832 271.94 377.488 -1692.61 PRESSAVG: 3180500 731.829 -207.918 170.637 -207.918 546.185 269.403 182.179 253.378 -1258.79 GPRESSAVG: 3180500 723.258 -208.322 163.951 -199.93 549.46 276.229 179.841 255.521 -1268.3 ENERGY: 3180500 6491.3065 12298.3269 5025.6152 246.0885 -113368.9581 1206.4928 2.7737 0.0000 34746.2935 -53352.0611 304.4254 -88098.3546 -53166.9799 308.0103 -12692.7066 -385.3820 456936.1797 6.4088 1.4723 SMD 3180600 -23.7533 -5.77361 -24.653 0 0 -123.327 PRESSURE: 3180600 -11370.2 -12.6816 307.168 -12.6816 -11937.4 271.897 307.738 255.332 -13436.9 GPRESSURE: 3180600 1091.32 9.94553 88.914 -10.2244 578.501 77.0051 159.669 138.962 -978.779 PRESSAVG: 3180600 759.154 -88.736 120.729 -88.736 442.738 273.889 122.27 256.885 -1187.59 GPRESSAVG: 3180600 757.445 -91.7546 126.691 -93.8147 434.329 269.106 121.475 256.607 -1180.98 ENERGY: 3180600 6522.5482 12277.2743 5074.6312 274.9545 -113860.6587 1395.6573 2.6824 0.0000 35048.2727 -53264.6381 307.0712 -88312.9108 -53079.0100 307.9664 -12248.1783 230.3487 455392.1058 4.7685 3.5993 SMD 3180700 -23.4668 -6.06816 -25.062 0 0 -94.9747 PRESSURE: 3180700 -11588.9 136.241 417.788 136.241 -11630.6 501.026 435.46 486.594 -13427.6 GPRESSURE: 3180700 884.901 65.1486 49.4877 120.516 552.974 193.884 175.269 166.833 -1095.37 PRESSAVG: 3180700 803.212 48.829 150.505 48.829 516.362 219.185 161.569 204.794 -1336.51 GPRESSAVG: 3180700 811.048 50.0328 154.965 41.375 512.859 218.786 157.354 201.617 -1336.98 ENERGY: 3180700 6409.9974 12405.5820 5041.9314 246.2417 -113715.1735 1285.1479 3.4166 0.0000 35070.3115 -53252.5450 307.2643 -88322.8565 -53070.2598 309.0667 -12215.7192 114.1680 455427.1927 -5.6452 -4.3575 SMD 3180800 -23.3772 -6.42111 -25.0672 0 0 -94.6863 PRESSURE: 3180800 -11480.5 -457.528 434.692 -457.528 -11671.2 340.948 454.639 325.778 -13664.6 GPRESSURE: 3180800 677.19 -349.719 245.647 -291.09 337.052 176.998 117.878 136.826 -1747.35 PRESSAVG: 3180800 727.888 -118.664 62.6363 -118.664 608.699 126.035 81.5024 110.797 -1337.07 GPRESSAVG: 3180800 725.825 -118.075 65.3504 -116.558 609.093 122.826 91.9545 107.591 -1350 ENERGY: 3180800 6498.0892 12092.2652 5047.5883 242.5549 -113195.3710 1131.2961 2.7207 0.0000 35011.3579 -53169.4987 306.7477 -88180.8566 -52995.5402 308.3401 -12272.1142 -244.3701 457070.0380 -0.1606 -5.0270 SMD 3180900 -23.5087 -6.28887 -25.1665 0 0 -87.8591 PRESSURE: 3180900 -11474.5 -320.355 32.8125 -320.355 -11366.2 118.738 65.0117 106.305 -13369.7 GPRESSURE: 3180900 582.261 -186.72 -139.695 -228.806 813.582 198.765 97.3853 31.2255 -1043.75 PRESSAVG: 3180900 654.245 -138.075 21.6574 -138.075 603.143 158.202 47.9399 143.688 -1236.37 GPRESSAVG: 3180900 649.13 -127.833 21.712 -125.419 610.099 161.993 52.1508 146.684 -1232.6 ENERGY: 3180900 6406.8650 12325.2962 5033.0886 234.6730 -113825.7958 1407.6008 4.0625 0.0000 35183.7257 -53230.4841 308.2579 -88414.2098 -53046.1677 308.5014 -12070.1233 117.3640 455739.4270 7.0053 8.8772 SMD 3181000 -23.8164 -6.32122 -24.8791 0 0 -107.892 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3181000 -10699 -62.0133 -40.1529 -62.0133 -11322.7 113.841 -6.26958 102.994 -13466.9 GPRESSURE: 3181000 1168.53 85.5454 95.3285 -54.3682 995.604 45.085 -26.6498 174.397 -1094.6 PRESSAVG: 3181000 690.343 16.1242 63.861 16.1242 613.009 142.563 97.6925 132.674 -1256.13 GPRESSAVG: 3181000 695.635 13.7146 58.9537 -0.176266 611.597 135.169 90.4277 127.047 -1247.68 TIMING: 3181000 CPU: 74012.4, 0.0232953/step Wall: 74012.4, 0.0232953/step, 18.2415 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3181000 6364.4577 12271.0557 5020.3715 252.5109 -113710.8465 1450.2152 3.9612 0.0000 35116.9893 -53231.2851 307.6732 -88348.2744 -53039.8371 308.3261 -11829.5411 356.5116 455975.2920 15.7411 19.8500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3181000 WRITING COORDINATES TO DCD FILE AT STEP 3181000 WRITING COORDINATES TO RESTART FILE AT STEP 3181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3181000 FINISHED WRITING RESTART VELOCITIES SMD 3181100 -24.4274 -6.24694 -25.0092 0 0 -98.921 PRESSURE: 3181100 -11812.4 -218.97 -104.965 -218.97 -11438.4 386.6 -69.973 373.852 -13019.6 GPRESSURE: 3181100 418.211 -23.4106 -82.7186 5.69324 765.621 225.016 -26.5084 267.172 -1255.45 PRESSAVG: 3181100 636.616 47.1186 10.6589 47.1186 615.693 82.8129 45.1401 70.7121 -1199.8 GPRESSAVG: 3181100 632.469 40.7084 17.2681 57.7915 621.053 83.8319 54.6279 78.6452 -1201.71 ENERGY: 3181100 6497.8227 12247.9575 5085.0484 243.4055 -113765.8823 1346.7527 2.9463 0.0000 35095.5662 -53246.3830 307.4855 -88341.9492 -53067.5024 309.0916 -12090.1333 -23.8717 456228.4547 17.5037 17.2720 SMD 3181200 -24.3741 -6.28165 -25.2175 0 0 -84.5224 PRESSURE: 3181200 -11206.3 -151.653 -380.243 -151.653 -11127.7 301.611 -352.294 296.993 -13165.5 GPRESSURE: 3181200 946.785 -167.795 -280.121 -130.502 1030.48 142.444 -173.132 307.628 -1105.96 PRESSAVG: 3181200 706.996 -39.2123 -8.74205 -39.2123 598.687 144.031 20.5601 137.556 -1242.95 GPRESSAVG: 3181200 705.271 -43.888 -8.38786 -30.1909 594.673 143.75 5.6827 137.135 -1251.01 ENERGY: 3181200 6350.5279 12285.9756 5016.1009 269.2298 -113716.8447 1371.1644 2.6796 0.0000 35148.5970 -53272.5695 307.9501 -88421.1665 -53081.7682 309.4658 -11833.1840 290.4361 456546.4803 20.9109 16.3116 SMD 3181300 -23.9347 -6.11233 -24.9425 0 0 -103.698 PRESSURE: 3181300 -11224.4 53.1872 -103.617 53.1872 -11130.8 -147.372 -79.7901 -154.131 -13158 GPRESSURE: 3181300 1003.01 -22.1693 -258.995 -100.175 973.266 -84.6147 -156.725 -26.4474 -917.557 PRESSAVG: 3181300 672.208 16.5323 -123.239 16.5323 440.083 102.283 -93.2987 96.3184 -1232.17 GPRESSAVG: 3181300 674.123 13.3478 -129.438 -6.86608 437.312 106.258 -89.5437 88.3463 -1222.85 ENERGY: 3181300 6421.9355 12178.0691 5068.6723 247.1695 -113724.5130 1275.5095 4.7351 0.0000 35196.1346 -53332.2875 308.3666 -88528.4220 -53144.1135 308.6308 -11837.7195 352.9057 456158.6795 -39.9587 -37.1374 SMD 3181400 -23.9564 -5.94991 -25.0719 0 0 -94.773 PRESSURE: 3181400 -11836.5 -44.8248 -110.018 -44.8248 -12085.7 303.446 -84.8782 300.606 -14052.9 GPRESSURE: 3181400 304.981 59.0204 -170.84 -3.50493 -16.4591 208.57 -129.877 230.984 -1659.32 PRESSAVG: 3181400 664.192 -3.5265 -21.5904 -3.5265 484.659 175.93 0.199394 170.967 -1295.87 GPRESSAVG: 3181400 665.823 5.44203 -19.1415 8.57332 483.357 173.251 4.56541 175.864 -1290.17 ENERGY: 3181400 6549.9408 12152.2971 5064.6132 229.6862 -113694.3004 1254.9896 5.8956 0.0000 35205.0468 -53231.8311 308.4447 -88436.8780 -53052.6227 309.1817 -12658.3511 -456.9329 456643.6684 -49.0061 -46.9966 SMD 3181500 -24.2572 -6.07441 -24.7774 0 0 -115.307 PRESSURE: 3181500 -10591.5 -278.223 38.6189 -278.223 -11858.4 308.456 57.3011 308.008 -13854 GPRESSURE: 3181500 1316.92 -63.2677 140.674 -251.448 331.902 101.935 -73.3257 239.125 -1514.77 PRESSAVG: 3181500 799.8 60.8257 -30.7981 60.8257 505.824 25.4369 -8.26177 25.8572 -1273.33 GPRESSAVG: 3181500 794.226 53.1021 -25.5145 56.0485 511.384 27.3814 -24.1163 17.7519 -1275.29 ENERGY: 3181500 6436.9950 12263.2668 5023.8042 254.7874 -113585.0799 1068.2052 4.1682 0.0000 35233.5763 -53300.2768 308.6947 -88533.8531 -53113.4243 308.9898 -12101.3399 44.6829 456767.6778 10.7647 10.1058 SMD 3181600 -23.9933 -6.23521 -24.8817 0 0 -108.131 PRESSURE: 3181600 -11454.2 364.53 -45.9397 364.53 -11813.7 -20.5825 -19.5271 -21.9446 -13770.8 GPRESSURE: 3181600 450.391 279.321 98.2769 220.501 360.23 -82.0553 142.428 -263.742 -1326.77 PRESSAVG: 3181600 762.328 -31.7966 -32.5539 -31.7966 460.402 93.5605 -16.2315 92.9994 -1239.38 GPRESSAVG: 3181600 771.428 -31.2819 -42.8856 -26.4418 457.065 92.0846 3.54829 103.477 -1239.81 ENERGY: 3181600 6274.1053 12112.1495 5058.8819 266.4202 -113870.2642 1378.6580 4.6279 0.0000 35469.5759 -53305.8453 310.7624 -88775.4212 -53112.2305 308.9046 -12346.2325 -172.0501 456796.4990 -5.5500 -3.7736 SMD 3181700 -24.2778 -6.21273 -25.1 0 0 -93.0329 PRESSURE: 3181700 -10440.7 -173.517 -329.484 -173.517 -11457.5 249.027 -304.3 256.754 -13104.1 GPRESSURE: 3181700 1350.31 -102.078 -156.869 -55.0193 890.09 267.276 -61.811 233.17 -789.393 PRESSAVG: 3181700 838.786 47.5189 -17.8597 47.5189 451.99 188.789 9.8555 191.747 -1262.29 GPRESSAVG: 3181700 839.591 47.7687 -11.2578 41.1799 451.208 192.235 -0.575424 197.12 -1264.63 ENERGY: 3181700 6374.8061 12272.4521 5000.6395 233.8494 -114116.4625 1574.9259 6.3318 0.0000 35327.2598 -53326.1979 309.5155 -88653.4577 -53134.9439 308.8787 -11667.4345 483.6696 455235.7588 9.4950 8.7226 SMD 3181800 -23.8964 -6.27238 -25.2344 0 0 -83.7638 PRESSURE: 3181800 -10881.9 -435.273 -399.594 -435.273 -11201.1 41.153 -375.673 52.498 -13159.7 GPRESSURE: 3181800 1251.14 -159.628 -254.828 -126.517 925.34 100.71 35.5451 161.195 -874.084 PRESSAVG: 3181800 847.441 -53.6011 -32.8771 -53.6011 462.246 134.747 -8.57836 142.496 -1333.45 GPRESSAVG: 3181800 841.672 -42.2236 -35.3939 -48.0704 468.692 134.578 1.07341 140.547 -1336.25 ENERGY: 3181800 6460.7223 12293.4275 5022.9633 269.3026 -113969.6679 1471.8389 5.9080 0.0000 35143.7876 -53301.7177 307.9080 -88445.5053 -53124.5701 309.4605 -11747.5518 434.1312 455524.8244 -7.9219 -8.6295 SMD 3181900 -23.99 -6.45407 -25.1756 0 0 -87.9195 PRESSURE: 3181900 -11944.9 -69.7286 -77.0488 -69.7286 -11430.3 -42.0058 -56.2695 -38.1149 -13901 GPRESSURE: 3181900 382.909 30.3029 4.63189 18.1047 361.267 89.6163 153.823 38.3116 -1609.52 PRESSAVG: 3181900 689.198 -54.3916 -57.6609 -54.3916 608.417 118.397 -40.2684 126.736 -1324.88 GPRESSAVG: 3181900 702.419 -58.8449 -63.7899 -56.0099 597.654 125.204 -36.9831 118.086 -1321.84 ENERGY: 3181900 6350.8830 12247.9767 5000.6875 261.9860 -113558.0533 1175.4575 3.3404 0.0000 35179.1309 -53338.5913 308.2177 -88517.7222 -53149.6300 309.0362 -12425.3850 -288.4471 455875.5933 -9.0881 -7.2566 SMD 3182000 -23.9371 -6.16313 -24.8862 0 0 -108.093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3182000 -11670.6 51.1255 -84.8731 51.1255 -11817.2 244.785 -50.6848 235.647 -12938.3 GPRESSURE: 3182000 572.451 23.0132 36.8566 -126.211 413.276 85.3307 28.487 105.759 -770.962 PRESSAVG: 3182000 770.288 -47.3759 -64.4664 -47.3759 666.481 174.055 -38.6528 167.313 -1323.31 GPRESSAVG: 3182000 761.502 -41.1871 -58.6538 -43.9267 673.363 166.847 -48.1856 174.487 -1326.76 TIMING: 3182000 CPU: 74035.8, 0.0233711/step Wall: 74035.8, 0.0233711/step, 18.2943 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3182000 6423.0438 12352.7849 5041.5049 239.9322 -113855.5027 1302.7777 4.4394 0.0000 35099.9463 -53391.0734 307.5239 -88491.0197 -53203.9105 308.8342 -12142.0430 71.5883 456263.7160 37.8208 36.0352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3182000 WRITING COORDINATES TO DCD FILE AT STEP 3182000 WRITING COORDINATES TO RESTART FILE AT STEP 3182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3182000 FINISHED WRITING RESTART VELOCITIES SMD 3182100 -23.839 -5.9144 -24.6284 0 0 -126.074 PRESSURE: 3182100 -11548.9 71.3948 74.9668 71.3948 -11473.3 289.7 115.079 274.606 -13294.9 GPRESSURE: 3182100 800.309 16.809 -102.273 -66.3312 465.989 219.414 -38.7804 145.398 -917.839 PRESSAVG: 3182100 791.842 -69.6217 -5.70895 -69.6217 486.728 6.32884 32.0412 -4.67032 -1261.54 GPRESSAVG: 3182100 789.543 -74.5651 -9.70624 -74.587 483.5 5.08436 35.3717 -11.7438 -1256.37 ENERGY: 3182100 6425.6851 12232.1920 5030.0193 254.7117 -113938.3034 1345.7481 6.1152 0.0000 35214.0132 -53429.8188 308.5233 -88643.8320 -53248.0717 308.7200 -12105.7053 116.1528 455176.1366 5.6754 5.5586 SMD 3182200 -23.8941 -6.09564 -24.6539 0 0 -124.378 PRESSURE: 3182200 -11498.9 -76.0973 558.946 -76.0973 -11236.8 73.5381 583.669 53.6738 -13256.1 GPRESSURE: 3182200 857.923 -208.619 251.095 -105.464 806.738 114.107 348.011 73.6947 -1236.13 PRESSAVG: 3182200 796.097 -87.6133 48.4859 -87.6133 444.288 84.9341 82.7859 66.2374 -1271.31 GPRESSAVG: 3182200 798.978 -88.2002 49.5608 -86.1296 450.792 81.3557 84.5642 74.8223 -1267.14 ENERGY: 3182200 6347.1561 12276.7242 5093.7500 253.9488 -113623.6678 1145.4735 4.0116 0.0000 34977.1118 -53525.4919 306.4477 -88502.6037 -53342.2861 308.0287 -11997.2473 142.8452 455373.9953 -10.3085 -5.7896 SMD 3182300 -24.3642 -6.14942 -25.0623 0 0 -96.0659 PRESSURE: 3182300 -11838.4 -524.003 15.6312 -524.003 -11731.7 -312.606 37.3859 -330.794 -13259.1 GPRESSURE: 3182300 587.028 -310.395 -41.6106 -297.579 407.969 -177.182 -83.0668 -212.91 -1199.19 PRESSAVG: 3182300 687.811 -154.104 37.6949 -154.104 452.592 22.7932 58.2864 4.33751 -1221.31 GPRESSAVG: 3182300 690.105 -156.891 34.5328 -150.874 455.575 29.9597 52.7513 2.81592 -1230.58 ENERGY: 3182300 6398.8764 12169.5559 5021.6132 223.4532 -113598.2941 1217.1861 4.3490 0.0000 35132.1367 -53431.1235 307.8059 -88563.2602 -53241.9081 307.5083 -12276.3674 -68.0631 455257.2428 -26.9690 -28.3004 SMD 3182400 -24.1587 -6.47501 -24.8174 0 0 -113.155 PRESSURE: 3182400 -11688.4 -288.555 -81.4474 -288.555 -11591.5 32.72 -64.0124 25.4993 -13537.1 GPRESSURE: 3182400 846.896 -158.925 -52.3513 -165.065 921.455 -51.0724 -44.6097 -79.0484 -902.151 PRESSAVG: 3182400 785.88 -203.597 -93.117 -203.597 432.337 -37.2257 -72.4438 -48.073 -1252.46 GPRESSAVG: 3182400 782.879 -205.834 -76.4147 -198.776 431.287 -36.3029 -71.0492 -53.196 -1254.57 ENERGY: 3182400 6440.0384 12192.2165 5095.2136 242.1409 -113783.8602 1330.4457 4.8800 0.0000 35081.8153 -53397.1098 307.3650 -88478.9251 -53211.9259 307.5352 -12272.3228 288.7333 454460.5498 -11.4153 -13.4692 SMD 3182500 -23.8788 -6.08092 -24.7926 0 0 -114.947 PRESSURE: 3182500 -11243 -216.554 -109.098 -216.554 -11471.8 -134.929 -96.3963 -138.938 -13245.7 GPRESSURE: 3182500 1316.16 -131.631 -146.087 -204.388 1056.16 -105.865 -53.6227 -218.737 -590.575 PRESSAVG: 3182500 720.536 -65.93 -48.6976 -65.93 477.631 65.2269 -31.4856 58.1516 -1151.91 GPRESSAVG: 3182500 713.944 -58.4485 -63.5111 -75.4508 475.775 67.3592 -18.2612 52.3856 -1147.36 ENERGY: 3182500 6428.8928 12217.5224 5016.8958 259.5078 -114002.3972 1466.1846 4.4518 0.0000 35251.6621 -53357.2800 308.8531 -88608.9420 -53172.7317 308.7096 -11986.8562 593.9153 453665.5341 15.4176 14.1200 SMD 3182600 -24.1563 -6.12941 -24.7434 0 0 -118.432 PRESSURE: 3182600 -12430.4 14.0344 91.7221 14.0344 -12562.2 68.5614 101.904 59.5667 -14508 GPRESSURE: 3182600 -208.816 -129.056 -71.0695 -155.32 -275.438 -10.8239 0.187053 94.157 -2127.75 PRESSAVG: 3182600 754.553 -99.7647 -147.174 -99.7647 484.309 38.3731 -136.344 32.0022 -1233.77 GPRESSAVG: 3182600 753.081 -94.581 -141.215 -97.77 479.295 31.0369 -156.375 36.4246 -1237.11 ENERGY: 3182600 6485.9960 12221.9594 5042.9190 250.8039 -113442.7667 1027.5819 3.4958 0.0000 34901.7967 -53508.2142 305.7878 -88410.0109 -53321.3599 308.3778 -13166.8375 -870.6676 455737.9033 1.6959 -1.5777 SMD 3182700 -24.5256 -6.41928 -25.0485 0 0 -97.3073 PRESSURE: 3182700 -11557 -73.0442 177.373 -73.0442 -12021.6 85.496 196.954 72.1575 -13517.3 GPRESSURE: 3182700 656.246 -250.801 -1.88747 -261.425 631.964 30.6622 163.719 15.7089 -1230.68 PRESSAVG: 3182700 681.135 -109.705 -14.1083 -109.705 459.125 41.1472 -1.8123 28.6947 -1150.54 GPRESSAVG: 3182700 681.512 -108.381 -21.0226 -114.652 459.603 39.9806 11.2961 31.8509 -1151.8 ENERGY: 3182700 6325.2000 12186.9989 5021.3503 263.1439 -113678.3202 1289.5113 3.5218 0.0000 35134.1719 -53454.4221 307.8238 -88588.5940 -53262.2104 307.4800 -12365.3270 19.1753 455142.1416 -3.4281 -3.5618 SMD 3182800 -24.5683 -6.44241 -25.1167 0 0 -92.6355 PRESSURE: 3182800 -11177 41.6666 129.317 41.6666 -11684.1 402.667 154.2 391.988 -13344.5 GPRESSURE: 3182800 688.708 -126.981 99.6871 -18.525 385.85 224.965 137.549 227.264 -1499.76 PRESSAVG: 3182800 746.63 33.0978 -19.1923 33.0978 477.709 89.8294 2.70292 75.5815 -1210.61 GPRESSAVG: 3182800 746.03 14.4456 -12.2757 34.6778 476.691 88.1627 8.83588 68.3032 -1211.31 ENERGY: 3182800 6313.2342 12328.4649 4999.2561 257.0889 -113680.4000 1181.6792 4.1235 0.0000 35236.9076 -53359.6457 308.7239 -88596.5533 -53166.2873 308.3875 -12068.5238 -141.7341 454464.9998 4.5782 3.8023 SMD 3182900 -24.808 -6.19392 -25.0626 0 0 -96.4623 PRESSURE: 3182900 -11052.3 -103.785 -90.9073 -103.785 -11354.9 -112.415 -57.7331 -127.534 -12880.5 GPRESSURE: 3182900 996.108 55.1979 -165.258 79.0301 930.846 -143.509 -162.42 -31.6016 -1061.12 PRESSAVG: 3182900 632.364 28.5991 34.8932 28.5991 540.137 72.1354 67.1307 59.6544 -1190.39 GPRESSAVG: 3182900 633.987 40.7745 33.7214 29.423 546.651 81.2432 48.9711 57.6381 -1187.95 ENERGY: 3182900 6452.4201 12252.6698 5086.9123 246.0271 -113829.8424 1389.2472 5.8337 0.0000 35112.0656 -53284.6667 307.6301 -88396.7323 -53101.5317 308.7902 -11762.5554 288.6118 453383.2234 -5.9635 -2.4383 SMD 3183000 -24.3858 -6.10407 -25.0102 0 0 -100.176 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3183000 -11477.1 -86.5688 107.648 -86.5688 -11640.5 105.14 140.181 80.3761 -13409 GPRESSURE: 3183000 738.41 -81.4736 190.954 25.5396 548.456 1.36725 129.031 51.5359 -1230.3 PRESSAVG: 3183000 696.871 -23.3591 -97.129 -23.3591 617.319 85.5034 -64.3762 63.772 -1254.97 GPRESSAVG: 3183000 703.905 -19.7291 -99.2398 -24.2782 615.965 86.8494 -51.4953 66.9489 -1255.24 TIMING: 3183000 CPU: 74059.3, 0.0234852/step Wall: 74059.3, 0.0234852/step, 18.3771 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3183000 6422.6480 12268.5413 4980.7359 234.9292 -113717.3706 1231.0536 8.3934 0.0000 35319.0829 -53251.9864 309.4438 -88571.0693 -53059.4376 309.1153 -12175.5521 18.8546 453928.2128 19.7402 21.5438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3183000 WRITING COORDINATES TO DCD FILE AT STEP 3183000 WRITING COORDINATES TO RESTART FILE AT STEP 3183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3183000 FINISHED WRITING RESTART VELOCITIES SMD 3183100 -23.6479 -6.173 -24.9138 0 0 -106.942 PRESSURE: 3183100 -11721.2 49.4693 -168.443 49.4693 -12257.7 219.822 -144.938 206.503 -13865.5 GPRESSURE: 3183100 117.034 -78.8012 111.89 -54.9342 23.3293 266.862 -237.194 255.386 -1909.3 PRESSAVG: 3183100 679.419 -51.9576 -54.0084 -51.9576 594.375 -35.7176 -28.1736 -62.3871 -1244.54 GPRESSAVG: 3183100 680.942 -64.2504 -52.0077 -55.8279 584.612 -47.2964 -30.8454 -43.3912 -1241.51 ENERGY: 3183100 6453.4784 12321.5511 5094.5016 257.3138 -113442.9650 924.3238 4.7993 0.0000 35132.2763 -53254.7208 307.8072 -88386.9970 -53061.1061 308.4570 -12614.7978 -589.6458 455186.6537 9.7513 8.0162 SMD 3183200 -23.6839 -6.32098 -25.0158 0 0 -99.9256 PRESSURE: 3183200 -10770.4 63.3548 -76.4614 63.3548 -11526.1 -79.9113 -59.6039 -82.4133 -13230.4 GPRESSURE: 3183200 1179.11 -32.1868 2.40279 76.7497 731.903 54.6271 -43.4284 73.6034 -1192.09 PRESSAVG: 3183200 850.631 123.606 -26.0675 123.606 396.681 146.484 -3.73601 139.173 -1274.55 GPRESSAVG: 3183200 847.782 121.953 -31.5162 130.563 402.569 147.873 -9.50121 123.62 -1269.68 ENERGY: 3183200 6397.0364 12220.9685 5118.2319 278.1673 -113916.0128 1611.3887 4.0671 0.0000 35092.8864 -53193.2665 307.4620 -88286.1529 -53012.1784 308.9810 -11842.2724 239.6422 453643.9882 -9.0780 -6.4442 SMD 3183300 -23.9319 -6.50517 -25.0479 0 0 -97.7667 PRESSURE: 3183300 -11767.1 -117.813 -170.076 -117.813 -11829.9 109.665 -139.227 105.408 -13061.5 GPRESSURE: 3183300 322.671 78.6254 -70.2437 -87.2861 461.473 -12.7943 -87.6767 203.348 -1211.99 PRESSAVG: 3183300 778.398 -40.5438 6.27739 -40.5438 462.085 39.3059 31.9228 34.7026 -1234.01 GPRESSAVG: 3183300 787.629 -27.7578 13.6854 -41.072 463.08 44.2283 24.7293 38.4413 -1239.71 ENERGY: 3183300 6451.0236 12300.2917 5059.5834 235.9509 -113647.3163 1229.9364 3.0624 0.0000 35188.3350 -53179.1329 308.2983 -88367.4679 -53002.2567 308.8062 -12219.5286 -142.6167 455387.9192 2.1565 3.6654 SMD 3183400 -23.7 -6.44871 -24.6964 0 0 -122.257 PRESSURE: 3183400 -11873.2 98.9472 154.789 98.9472 -11664.1 73.0242 185.249 73.368 -13157.9 GPRESSURE: 3183400 717.79 152.388 56.788 138.949 768.331 98.4666 35.48 -55.5457 -1020.65 PRESSAVG: 3183400 761.189 -2.13983 2.26962 -2.13983 484.392 110.172 29.2702 105.267 -1200.95 GPRESSAVG: 3183400 761.381 8.58906 -0.270222 -5.27431 490.402 106.098 32.4697 101.934 -1198.29 ENERGY: 3183400 6341.8052 12279.2529 5072.9750 237.4045 -114053.0107 1516.2201 3.1392 0.0000 35361.6951 -53240.5187 309.8172 -88602.2138 -53052.7641 309.3299 -12231.7089 155.1584 454135.8985 14.8771 17.8320 SMD 3183500 -23.7257 -6.21427 -24.8321 0 0 -112.893 PRESSURE: 3183500 -10886.9 -195.452 169.163 -195.452 -11696.1 -174.908 207.126 -177.015 -13277.2 GPRESSURE: 3183500 1442.07 -30.1342 -138.226 -59.7971 715.672 -83.7944 -64.2771 -150.686 -885.507 PRESSAVG: 3183500 701.452 -71.8726 -5.81192 -71.8726 489.754 138.632 30.4422 137.483 -1279.07 GPRESSAVG: 3183500 688.67 -84.185 -11.9172 -68.8252 494.131 146.652 41.4082 126.453 -1278.9 ENERGY: 3183500 6343.0852 12385.9570 5029.8617 234.7236 -113769.8750 1357.8343 3.2271 0.0000 35162.9143 -53252.2718 308.0756 -88415.1861 -53071.6746 308.7262 -11953.3814 424.0770 454618.6896 -29.2894 -32.0325 SMD 3183600 -23.9843 -6.31846 -25.1291 0 0 -92.3299 PRESSURE: 3183600 -12087.8 -416.237 187.529 -416.237 -12619.8 226.92 226.048 217.334 -14041.3 GPRESSURE: 3183600 564.649 -199.101 162.527 -230.9 346.981 378.386 148.878 136.137 -1439.54 PRESSAVG: 3183600 717.949 -127.422 76.5303 -127.422 670.724 99.2641 114.511 94.6632 -1372.51 GPRESSAVG: 3183600 726.039 -125.024 80.9735 -134.996 657.126 99.5158 125.492 107.893 -1371.75 ENERGY: 3183600 6426.7215 12171.2609 5019.8127 253.5386 -113704.3898 1406.5184 2.9747 0.0000 35207.9313 -53215.6316 308.4700 -88423.5629 -53034.5964 308.6603 -12916.2982 -175.9685 454220.7235 5.3871 3.8056 SMD 3183700 -23.9378 -6.15985 -25.0551 0 0 -97.5438 PRESSURE: 3183700 -11865.3 -21.5791 270.363 -21.5791 -12258.7 149.062 301.808 138.998 -13817 GPRESSURE: 3183700 529.029 -39.2318 146.925 167.353 172.084 183.06 290.469 79.3982 -1485.19 PRESSAVG: 3183700 798.211 -50.845 141.368 -50.845 572.629 163.023 179.665 150.366 -1292.73 GPRESSAVG: 3183700 793.335 -52.6358 141.178 -51.2626 575.208 157.307 166.144 153.874 -1300.44 ENERGY: 3183700 6401.4139 12180.0504 5001.6412 242.3786 -113468.0874 1191.4419 2.9831 0.0000 35204.6555 -53243.5228 308.4413 -88448.1783 -53061.1409 308.9219 -12647.0190 -261.3587 455020.6817 26.0375 22.7022 SMD 3183800 -24.7414 -6.14257 -25.0843 0 0 -95.5812 PRESSURE: 3183800 -11402.6 113.109 162.824 113.109 -11231.5 183.26 186.688 166.655 -13526.3 GPRESSURE: 3183800 1018.52 149.891 304.356 126.092 844.928 213.593 68.6844 123.816 -1216.79 PRESSAVG: 3183800 720.87 -122.428 80.7441 -122.428 619.628 24.1266 104.944 10.6344 -1362.82 GPRESSAVG: 3183800 716.403 -124.308 91.3338 -98.4875 618.723 22.729 92.9689 7.35416 -1366.25 ENERGY: 3183800 6407.2306 12367.6343 5004.2432 249.2760 -113767.0973 1412.5184 2.8182 0.0000 35063.8311 -53259.5454 307.2075 -88323.3766 -53066.6425 308.9025 -12053.4830 215.5550 454601.8467 -7.4394 -10.3742 SMD 3183900 -24.5064 -6.04696 -24.8642 0 0 -110.946 PRESSURE: 3183900 -10983.9 -26.8037 114.407 -26.8037 -11391 -219.769 136.078 -233.377 -12933.3 GPRESSURE: 3183900 1206.77 99.5375 67.9572 1.73086 826.745 -23.5851 72.4258 -36.9334 -848.511 PRESSAVG: 3183900 723.968 -17.1313 -12.2215 -17.1313 618.075 112.616 13.8542 97.1254 -1396.56 GPRESSAVG: 3183900 727.248 -11.7384 -23.1783 -26.4553 616.589 116.747 28.2507 95.3299 -1387.66 ENERGY: 3183900 6417.1504 12235.1048 5021.0508 260.3399 -113564.7834 1284.0008 3.1246 0.0000 35239.2987 -53104.7134 308.7448 -88344.0121 -52920.6271 309.0739 -11769.3879 395.0012 454534.8965 -18.1720 -14.6062 SMD 3184000 -24.3617 -6.35733 -24.8177 0 0 -114.244 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3184000 -11305 -208.442 371.962 -208.442 -11317.5 29.4631 396.614 11.2911 -13536 GPRESSURE: 3184000 832.189 -50.9756 191.833 -85.0965 607.821 -145.073 324.631 80.4143 -1797.81 PRESSAVG: 3184000 738.276 -12.0298 140.239 -12.0298 538.559 100.242 163.166 84.0838 -1305.17 GPRESSAVG: 3184000 733.551 -4.92245 136.724 -17.0043 533.396 91.4778 156.416 83.9643 -1306.11 TIMING: 3184000 CPU: 74082.5, 0.023268/step Wall: 74082.5, 0.023268/step, 18.2008 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3184000 6430.7476 12185.0221 5104.4070 265.4700 -113275.3427 1060.9609 2.1757 0.0000 35208.2861 -53018.2733 308.4731 -88226.5594 -52830.2134 308.7889 -12052.8353 -119.2665 455723.6813 -9.4449 -13.0538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3184000 WRITING COORDINATES TO DCD FILE AT STEP 3184000 WRITING COORDINATES TO RESTART FILE AT STEP 3184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3184000 FINISHED WRITING RESTART VELOCITIES SMD 3184100 -23.7659 -6.07172 -24.6754 0 0 -124.2 PRESSURE: 3184100 -11098.7 -329.108 -11.5085 -329.108 -11231.7 417.368 24.0185 400.896 -13393.4 GPRESSURE: 3184100 931.202 -128.571 -21.7868 -110.448 759.523 191.647 120.325 177.308 -1337.12 PRESSAVG: 3184100 818.543 -116.298 55.2836 -116.298 507.735 15.1302 89.709 -3.63564 -1306.56 GPRESSAVG: 3184100 820.419 -130.892 60.4654 -113.163 511.262 15.4109 91.442 -7.3366 -1310.45 ENERGY: 3184100 6431.5058 12237.6009 5094.1487 263.3728 -113453.9068 1120.5493 3.0940 0.0000 35281.2805 -53022.3550 309.1126 -88303.6355 -52838.6348 308.8566 -11907.9337 117.8674 455750.9461 6.5740 7.0775 SMD 3184200 -23.5651 -6.2534 -24.8331 0 0 -113.316 PRESSURE: 3184200 -11037.4 4.70465 210.778 4.70465 -11616.3 25.6786 239.274 13.8934 -13261 GPRESSURE: 3184200 916.179 -23.1669 256.846 -145.376 862.552 103.973 326.956 44.6916 -1135.94 PRESSAVG: 3184200 865.895 -92.7611 65.9962 -92.7611 460.515 105.065 97.6378 92.6663 -1278.9 GPRESSAVG: 3184200 876.607 -90.4688 70.0019 -93.4742 459.224 113.955 100.424 95.4357 -1275.05 ENERGY: 3184200 6367.1421 12301.4538 5020.6545 258.7522 -113472.0672 1282.5662 3.7124 0.0000 35241.6990 -52996.0871 308.7658 -88237.7861 -52811.1973 309.0827 -11971.5558 214.2638 456143.7976 15.8366 20.2615 LDB: ============= START OF LOAD BALANCING ============== 74131.5 LDB: ============== END OF LOAD BALANCING =============== 74131.5 SMD 3184300 -23.5936 -6.19432 -25.2402 0 0 -85.0964 PRESSURE: 3184300 -11331.1 -11.5343 310.742 -11.5343 -12019.9 71.301 331.761 66.4165 -13900.3 GPRESSURE: 3184300 711.562 122.501 225.316 93.1521 250.315 -87.5023 276.138 121.596 -1536.96 PRESSAVG: 3184300 814.04 -118.312 92.3646 -118.312 524.411 135.863 115.677 126.517 -1360.25 GPRESSAVG: 3184300 805.106 -108.617 93.1474 -131.999 532.949 136.31 105.427 122.938 -1350.35 ENERGY: 3184300 6448.0300 12225.2056 5032.5669 244.2444 -113421.2714 1319.8784 2.0000 0.0000 35104.3665 -53044.9796 307.5626 -88149.3461 -52863.6922 309.0589 -12417.1411 -191.6960 455956.7976 -7.2649 -4.0978 LDB: ============= START OF LOAD BALANCING ============== 74133.8 LDB: TIME 74133.8 LOAD: AVG 1.54787 MAX 1.58656 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26705 LDB: TIME 74133.8 LOAD: AVG 1.54787 MAX 1.58656 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26705 LDB: ============== END OF LOAD BALANCING =============== 74133.9 SMD 3184400 -23.7759 -6.63455 -25.1112 0 0 -94.1305 PRESSURE: 3184400 -11150.5 -129.445 -132.669 -129.445 -11697.4 166.01 -116.886 168.337 -13052.7 GPRESSURE: 3184400 1204.27 -32.1362 -155.608 45.0991 753.164 143.218 16.0211 247.734 -654.38 PRESSAVG: 3184400 713.597 32.503 42.8734 32.503 500.719 58.625 64.3321 56.6031 -1276.46 GPRESSAVG: 3184400 718.173 18.83 42.9355 40.4502 493.995 53.0138 68.9605 55.603 -1286.29 ENERGY: 3184400 6377.4116 12176.0209 5008.0529 237.0469 -113527.6748 1409.2740 2.2665 0.0000 35224.0551 -53093.5468 308.6113 -88317.6019 -52908.9502 308.7802 -11966.8603 434.3499 456252.0504 -20.7143 -24.7065 SMD 3184500 -24.0672 -6.765 -25.0696 0 0 -97.0933 PRESSURE: 3184500 -11725.7 -209.271 -48.3441 -209.271 -11792.9 440.871 -37.9664 435.954 -13785.6 GPRESSURE: 3184500 647.049 -139.634 73.9924 -88.4448 745.213 276.678 192.002 282.874 -1452.39 PRESSAVG: 3184500 691.977 15.582 132.333 15.582 597.007 84.934 145.197 85.9888 -1344.38 GPRESSAVG: 3184500 686.332 15.4055 131.674 17.5765 598.535 90.8655 142.697 77.3164 -1340.2 ENERGY: 3184500 6498.6404 12146.5014 5040.7902 231.2853 -113736.4900 1487.9183 3.0333 0.0000 35202.4153 -53125.9058 308.4217 -88328.3211 -52945.5691 308.7145 -12434.7117 -20.0423 456256.9426 -18.4638 -18.4449 SMD 3184600 -23.9582 -6.81749 -25.3728 0 0 -76.0959 PRESSURE: 3184600 -11981.1 210.521 -316.37 210.521 -11696.9 -72.1376 -306.692 -91.6866 -13348.5 GPRESSURE: 3184600 625.183 50.5232 -186.963 -48.114 507.611 -127.667 -50.9155 -109.855 -1209.06 PRESSAVG: 3184600 702.259 52.0103 -48.5017 52.0103 674.071 202.659 -41.9726 191.633 -1293.17 GPRESSAVG: 3184600 704.083 43.6758 -47.9397 55.007 661.574 202.259 -35.5737 198.404 -1289.9 ENERGY: 3184600 6375.3811 12243.7035 5072.0670 243.4402 -113705.2911 1388.2448 3.2005 0.0000 35203.8043 -53175.4497 308.4338 -88379.2540 -52985.8401 309.0707 -12342.1495 -25.4220 456538.9038 27.7215 25.2534 SMD 3184700 -24.4292 -6.79799 -25.1768 0 0 -89.7833 PRESSURE: 3184700 -11696.5 516.36 -57.6668 516.36 -11348.8 244.068 -39.5164 218.255 -13328.2 GPRESSURE: 3184700 827.79 43.5165 20.1792 355.842 550.043 75.2746 14.4942 283.789 -1239.5 PRESSAVG: 3184700 718.279 85.7623 -69.3448 85.7623 625.513 46.6246 -53.9801 22.0037 -1361.52 GPRESSAVG: 3184700 711.559 97.5494 -72.7639 76.5341 625.767 38.3387 -51.8006 35.7548 -1371.16 ENERGY: 3184700 6401.4507 12276.5544 5032.0565 239.3516 -113828.1793 1475.6618 4.3738 0.0000 35249.3251 -53149.4055 308.8327 -88398.7306 -52959.9018 309.1757 -12124.5254 46.1123 456012.1103 -5.9101 -11.2776 SMD 3184800 -24.4142 -6.16164 -25.0508 0 0 -98.6053 PRESSURE: 3184800 -11419.3 -181.414 -186.768 -181.414 -11101.8 -30.6719 -165.289 -58.3537 -13357.7 GPRESSURE: 3184800 715.9 -38.9062 -220.376 -56.3013 612.304 48.1485 -175.4 61.7083 -1414.32 PRESSAVG: 3184800 685.143 71.1243 -137.723 71.1243 665.718 176.013 -121.305 149.677 -1358.82 GPRESSAVG: 3184800 686.663 68.1409 -136.222 72.6087 666.695 175.353 -126.777 142.922 -1353.93 ENERGY: 3184800 6351.5384 12290.9745 5020.3198 244.7703 -113167.4844 1006.1714 5.8486 0.0000 35122.6842 -53125.1771 307.7231 -88247.8613 -52934.0697 308.7897 -11959.5771 -28.7060 457234.8107 -2.6527 -0.1899 SMD 3184900 -24.3324 -5.96321 -24.8858 0 0 -110.137 PRESSURE: 3184900 -11310 170.564 -75.2262 170.564 -11306.5 11.7087 -71.1913 -7.52495 -13148 GPRESSURE: 3184900 948.725 227.883 -48.1452 208.179 483.539 -49.3393 -158.745 51.0609 -1090.91 PRESSAVG: 3184900 572.64 -139.803 93.342 -139.803 580.17 99.9689 104.68 76.1778 -1216.04 GPRESSAVG: 3184900 579.324 -137.918 93.4299 -132.523 594.667 109.132 111.209 73.5508 -1220.72 ENERGY: 3184900 6321.2648 12249.1462 4993.6492 260.9587 -113470.2268 1263.2360 4.6772 0.0000 35286.2207 -53091.0742 309.1559 -88377.2949 -52896.0932 308.2100 -11921.5041 113.7861 456362.4038 -21.0762 -15.5747 SMD 3185000 -23.8639 -6.2127 -24.7311 0 0 -120.953 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3185000 -11416.6 108.13 -34.6701 108.13 -11310.7 115.669 -39.8119 102.279 -13719.1 GPRESSURE: 3185000 813.432 149.626 -58.3305 116.627 546.983 210.452 -30.5 125.387 -1519.64 PRESSAVG: 3185000 632.426 115.599 67.9363 115.599 583.317 130.43 67.3514 112.287 -1227.14 GPRESSAVG: 3185000 635.225 110.492 69.3603 112.256 573.207 124.184 66.2359 118.426 -1222.25 TIMING: 3185000 CPU: 74105.6, 0.0231088/step Wall: 74105.6, 0.0231088/step, 18.0698 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3185000 6418.3727 12293.4038 5057.8099 230.1803 -113492.6764 1318.3812 5.4274 0.0000 35046.8227 -53122.2784 307.0585 -88169.1011 -52940.3651 308.7075 -12148.7961 -53.0758 455650.4017 -3.7977 -4.6072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3185000 WRITING COORDINATES TO DCD FILE AT STEP 3185000 WRITING COORDINATES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART VELOCITIES SMD 3185100 -23.7502 -6.25088 -25.0609 0 0 -98.1107 PRESSURE: 3185100 -12096.1 -154.82 5.13017 -154.82 -11349.4 457.303 17.9479 458.052 -14020.8 GPRESSURE: 3185100 347.514 -185.656 -44.442 -85.6253 696.04 432.852 178.962 233.702 -1709.93 PRESSAVG: 3185100 710.075 -12.2851 -14.3465 -12.2851 582.86 197.277 -12.6495 190.005 -1300.45 GPRESSAVG: 3185100 710.742 -10.4859 -12.9252 -16.7545 587.308 199.669 -23.3742 192.971 -1304.71 ENERGY: 3185100 6410.9289 12204.6092 5104.4820 238.3273 -113327.0531 1073.3883 4.0213 0.0000 35175.9601 -53115.3360 308.1899 -88291.2961 -52933.3657 309.3412 -12488.7542 -222.1255 456071.2227 -2.5053 -2.2196 SMD 3185200 -23.5887 -6.17294 -24.9172 0 0 -108.164 PRESSURE: 3185200 -11854.1 -38.2263 121.125 -38.2263 -11292.6 217.939 124.809 224.767 -13028.7 GPRESSURE: 3185200 716.069 -43.6812 3.82395 16.62 982.541 81.8777 -18.1369 214.958 -804.242 PRESSAVG: 3185200 755.268 -109.17 -58.1914 -109.17 621.582 194.992 -50.3255 198.807 -1291.5 GPRESSAVG: 3185200 747.708 -113.966 -71.6607 -98.3705 622.904 199.155 -42.3839 187.168 -1286.5 ENERGY: 3185200 6395.3508 12333.5665 5023.9556 245.2025 -113412.6956 1227.2183 3.8805 0.0000 35059.3944 -53124.1270 307.1686 -88183.5214 -52935.8936 308.0647 -12058.4500 298.1225 455075.5281 28.4512 28.0384 SMD 3185300 -23.7284 -5.7314 -25.0463 0 0 -99.2659 PRESSURE: 3185300 -12294.7 256.358 -66.0442 256.358 -11554.2 507.537 -57.4462 518.837 -13262.7 GPRESSURE: 3185300 409.535 271.282 -125.096 170.702 555.132 223.37 -205.48 117.871 -1333.48 PRESSAVG: 3185300 648.495 -30.0718 -106.13 -30.0718 678.354 128.833 -96.0165 136.213 -1347.5 GPRESSAVG: 3185300 654.163 -35.4118 -96.723 -38.9188 678.498 119.474 -93.2636 143.696 -1352.23 ENERGY: 3185300 6497.9766 12167.9918 5016.5294 246.9923 -113336.2567 1075.6928 3.6370 0.0000 35224.9444 -53102.4924 308.6191 -88327.4368 -52917.1935 309.0358 -12370.5634 -122.9394 455040.1046 -6.8836 -6.5223 SMD 3185400 -23.9503 -5.98601 -24.9966 0 0 -102.789 PRESSURE: 3185400 -12318.5 -101.487 -91.7345 -101.487 -11568.7 -46.9981 -82.913 -38.2464 -13026.9 GPRESSURE: 3185400 50.0483 -61.0686 -177.897 42.2711 700.838 -82.3598 -108.851 9.6955 -918.151 PRESSAVG: 3185400 621.39 54.4328 -56.7578 54.4328 653.705 115.006 -51.5181 128.11 -1260.9 GPRESSAVG: 3185400 621.163 62.8489 -52.7427 49.9648 653.23 122.4 -59.1441 121.975 -1255.06 ENERGY: 3185400 6391.1346 12155.0955 5004.4129 263.5241 -113344.2690 1191.8063 3.2813 0.0000 35291.9451 -53043.0692 309.2061 -88335.0143 -52861.3939 308.6126 -12304.6728 -55.7548 455524.9705 4.7310 6.4426 SMD 3185500 -24.2474 -6.04296 -25.3971 0 0 -75.0295 PRESSURE: 3185500 -12054.2 249.817 -688.97 249.817 -11264.3 416.548 -676.82 420.506 -13889.6 GPRESSURE: 3185500 598.165 256.881 -521.184 275.878 669.014 59.5286 -293.475 194.356 -1666.22 PRESSAVG: 3185500 532.123 25.1346 -167.696 25.1346 716.822 190.553 -156.541 194.145 -1334.11 GPRESSAVG: 3185500 540.377 25.3606 -168.589 29.2545 720.535 186.146 -149.669 202.815 -1337.65 ENERGY: 3185500 6326.4513 12338.3277 5011.8384 254.9240 -113267.9617 1076.9131 3.3553 0.0000 35260.4481 -52995.7037 308.9301 -88256.1518 -52810.1198 308.4496 -12402.7118 -133.0128 455678.5296 -28.3865 -25.5779 SMD 3185600 -24.3223 -6.31823 -25.3901 0 0 -75.5875 PRESSURE: 3185600 -11568.8 -423.167 -447.138 -423.167 -11042.6 -1.22951 -434.789 -4.35775 -13257 GPRESSURE: 3185600 1163.21 -373.721 -206.797 -215.312 1166.87 101.455 -68.0866 8.81928 -1110.8 PRESSAVG: 3185600 631.762 -12.5104 -16.1626 -12.5104 685.061 94.6766 -3.50699 95.0988 -1323.19 GPRESSAVG: 3185600 614.1 -14.1197 -19.6708 -13.2255 690.727 93.8175 10.0894 86.4292 -1323.3 ENERGY: 3185600 6568.9984 12224.2110 4984.4436 238.9112 -113602.4635 1454.2039 3.9749 0.0000 35121.9384 -53005.7820 307.7166 -88127.7204 -52827.8448 309.2846 -11956.1444 406.4257 455366.6420 -2.1225 -6.1586 SMD 3185700 -24.5635 -6.36899 -25.6129 0 0 -60.1766 PRESSURE: 3185700 -11157.9 -408.913 -541.926 -408.913 -11328.8 -11.622 -541.1 -7.05557 -13445.6 GPRESSURE: 3185700 1139.14 -343.817 -309.704 -215.863 1053.72 37.7498 -288.766 90.6503 -1289.79 PRESSAVG: 3185700 714.091 -47.0923 -68.8055 -47.0923 642.28 52.4892 -64.6625 52.0226 -1445.57 GPRESSAVG: 3185700 713.483 -48.5229 -71.2011 -32.8002 642.807 52.3656 -87.3463 56.6552 -1443.42 ENERGY: 3185700 6503.0834 12217.3660 5055.6261 252.7702 -113486.2917 1356.6739 3.8964 0.0000 34995.5180 -53101.3575 306.6090 -88096.8755 -52926.6844 308.8194 -11977.4324 301.0244 455408.2621 -29.7343 -29.0430 SMD 3185800 -24.5405 -6.49031 -25.6644 0 0 -56.6701 PRESSURE: 3185800 -11938.7 82.464 -539.008 82.464 -12069 280.603 -537.785 285.933 -13754.6 GPRESSURE: 3185800 356.867 -122.732 -401.198 74.1931 286.044 5.32074 -299.061 120.919 -1777.36 PRESSAVG: 3185800 752.175 -2.06281 -127.694 -2.06281 648.857 124.326 -127.574 129.193 -1401.99 GPRESSAVG: 3185800 756.192 -7.51223 -122.952 -13.6023 641.043 127.134 -126.659 136.222 -1404.31 ENERGY: 3185800 6385.3908 12232.8617 4992.1496 248.5257 -113453.9168 1040.5109 5.2836 0.0000 35451.5086 -53097.6858 310.6041 -88549.1944 -52903.8199 308.9198 -12587.4390 -378.1484 455837.3723 -0.3194 -2.3591 SMD 3185900 -24.1923 -6.3196 -25.5984 0 0 -61.3244 PRESSURE: 3185900 -11512.8 -350.48 -490.025 -350.48 -11850.7 198.908 -483.036 208.115 -13847 GPRESSURE: 3185900 497.374 -274.841 -247.834 -159.717 454.002 192.516 -148.304 89.8443 -1610.36 PRESSAVG: 3185900 710.732 -77.5727 -170.955 -77.5727 566.604 128.16 -166.31 134.661 -1296.6 GPRESSAVG: 3185900 713.993 -67.4902 -177.736 -74.5657 568.245 130.58 -157.36 120.851 -1294.89 ENERGY: 3185900 6458.9668 12324.5949 5012.6991 244.0698 -113438.3790 1072.4272 4.3359 0.0000 35218.4079 -53102.8773 308.5618 -88321.2851 -52920.0359 309.0184 -12403.5130 -219.6627 455573.5053 -6.4229 -4.2167 SMD 3186000 -23.808 -6.23548 -25.1561 0 0 -92.1192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3186000 -11574.8 -444.396 -49.032 -444.396 -11912.8 612.793 -35.2707 617.566 -13800.5 GPRESSURE: 3186000 652.814 -274.918 -186.625 -279.431 483.703 495.718 -168.792 406.487 -1420.87 PRESSAVG: 3186000 714.872 -90.9554 -133.642 -90.9554 492.412 83.4512 -124.03 92.6882 -1224.45 GPRESSAVG: 3186000 710.088 -87.7864 -131.78 -88.5149 496.083 84.6413 -127.427 90.2111 -1221.99 TIMING: 3186000 CPU: 74128.8, 0.0231704/step Wall: 74128.8, 0.0231704/step, 18.1115 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3186000 6386.3573 12221.6085 5009.8737 238.4762 -113478.1922 1179.6926 2.7733 0.0000 35393.9922 -53045.4184 310.1001 -88439.4106 -52846.4843 309.8697 -12429.3652 -94.7841 455884.7806 -5.7212 -5.2735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3186000 WRITING COORDINATES TO DCD FILE AT STEP 3186000 WRITING COORDINATES TO RESTART FILE AT STEP 3186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3186000 FINISHED WRITING RESTART VELOCITIES SMD 3186100 -23.5065 -6.35911 -25.0135 0 0 -102.101 PRESSURE: 3186100 -11591.9 -174.447 108.024 -174.447 -11684.6 592.92 112.831 594.647 -12767.9 GPRESSURE: 3186100 684.969 -124.063 -83.7611 -229.715 462.144 444.985 -78.0069 578.449 -539.552 PRESSAVG: 3186100 789.894 -125.197 -55.8356 -125.197 494.662 219.242 -47.6999 223.628 -1258.88 GPRESSAVG: 3186100 789.822 -135.748 -62.2604 -126.211 493.827 210.363 -38.5941 227.335 -1260.79 ENERGY: 3186100 6447.8230 12252.3790 5109.2238 243.8924 -113380.5642 994.0451 2.8185 0.0000 35293.6207 -53036.7618 309.2208 -88330.3825 -52846.7697 309.5893 -12014.7817 202.5206 455080.9284 8.5595 7.6193 SMD 3186200 -23.4696 -6.40345 -25.2935 0 0 -82.7151 PRESSURE: 3186200 -11670 -187.427 -70.2235 -187.427 -11719.8 233.204 -65.9477 225.571 -13113.5 GPRESSURE: 3186200 1094.93 -90.7237 -96.1807 -132.982 583.793 251.55 17.0079 242.764 -1068.23 PRESSAVG: 3186200 698.582 -123.152 -28.4627 -123.152 494.045 167.57 -23.8317 164.856 -1207.58 GPRESSAVG: 3186200 704.381 -124.858 -19.4908 -127.874 486.341 173.744 -35.0756 157.132 -1213.75 ENERGY: 3186200 6459.9908 12312.5014 5061.5581 256.9362 -113785.7517 1355.6802 1.8505 0.0000 35288.7273 -53048.5072 309.1779 -88337.2345 -52864.2779 309.8958 -12167.7408 203.4992 453504.1354 -4.9840 -7.6764 SMD 3186300 -23.387 -6.48599 -25.1378 0 0 -93.6035 PRESSURE: 3186300 -11452.9 -233.326 180.419 -233.326 -11949.2 149.585 184.456 145.38 -13421.3 GPRESSURE: 3186300 885.554 -114.698 168.968 44.49 454.385 86.5762 17.1836 73.9538 -1025.36 PRESSAVG: 3186300 783.19 -88.1238 -73.5376 -88.1238 553.001 90.8161 -65.9398 83.6035 -1305.04 GPRESSAVG: 3186300 781.19 -67.2355 -74.3307 -94.5871 565.762 95.628 -58.1925 81.728 -1309.5 ENERGY: 3186300 6472.4337 12231.9579 5074.9682 233.9750 -113518.5285 1297.9820 3.6926 0.0000 35121.7027 -53081.8163 307.7145 -88203.5190 -52898.6887 309.8504 -12274.4524 104.8592 454677.1273 10.3852 12.4836 SMD 3186400 -23.2468 -6.6017 -25.4388 0 0 -72.7587 PRESSURE: 3186400 -11220.1 -170.357 -317.841 -170.357 -11262.6 162.695 -314.548 155.328 -13110.7 GPRESSURE: 3186400 808.25 -69.5788 -268.907 -69.2097 754.462 104.251 -456.078 112.732 -981.607 PRESSAVG: 3186400 766.718 -35.8799 -187.033 -35.8799 524.551 210.481 -183.863 206.46 -1269.84 GPRESSAVG: 3186400 758.684 -41.3517 -173.588 -38.2121 525.388 201.231 -203.295 220.497 -1267.36 ENERGY: 3186400 6384.7382 12286.5403 5093.5240 259.5621 -113482.1825 1229.6956 4.7635 0.0000 35160.4346 -53062.9241 308.0539 -88223.3588 -52880.8212 308.8888 -11864.4823 193.7016 454704.7464 7.1437 5.5722 SMD 3186500 -22.9836 -6.60818 -25.499 0 0 -68.6445 PRESSURE: 3186500 -11368 93.8498 -81.5736 93.8498 -11561.3 49.8212 -86.7557 42.8181 -13530.2 GPRESSURE: 3186500 1143.52 -63.3569 -11.5581 -84.8049 586.74 -70.0395 -170.243 92.4123 -1170.88 PRESSAVG: 3186500 805.044 -85.4253 -84.466 -85.4253 511.628 168.898 -79.6848 159.561 -1342.12 GPRESSAVG: 3186500 807.908 -104.196 -94.7093 -74.2478 508.867 172.338 -54.4217 160.107 -1332.86 ENERGY: 3186500 6480.2289 12144.0044 5091.5156 256.7389 -113521.5206 1324.1708 3.0341 0.0000 35231.1888 -52990.6393 308.6738 -88221.8281 -52808.0013 309.6143 -12153.1630 186.4620 455105.1549 -8.4814 -5.3617 SMD 3186600 -22.7971 -6.28322 -24.825 0 0 -115.546 PRESSURE: 3186600 -11464.6 -134.864 -172.478 -134.864 -12201.2 346.526 -171.075 347.071 -13935.6 GPRESSURE: 3186600 695.85 -44.6282 8.52043 -155.291 147.598 250.195 -284.798 321.168 -1776.08 PRESSAVG: 3186600 772.815 -105.787 -17.1254 -105.787 607.455 131.685 -16.401 127.619 -1353.75 GPRESSAVG: 3186600 779.852 -85.0542 -22.0247 -115.525 603.587 137.101 -26.9789 119.969 -1357.99 ENERGY: 3186600 6348.1858 12169.6495 5047.0306 261.9057 -113497.6336 1190.7179 3.4945 0.0000 35422.4599 -53054.1897 310.3496 -88476.6496 -52867.0977 309.5837 -12533.7829 -310.8779 455747.9309 8.8390 8.4841 SMD 3186700 -22.8483 -6.20435 -25.164 0 0 -92.0621 PRESSURE: 3186700 -11025.6 99.2012 -236.915 99.2012 -11919.7 -18.3666 -232.594 -9.37461 -13128.1 GPRESSURE: 3186700 1028.24 294.637 -9.69708 -11.847 449.332 -21.3522 7.1406 261.273 -1172.04 PRESSAVG: 3186700 742.435 -84.5413 -110.356 -84.5413 543.765 157.52 -107.37 163.465 -1266.8 GPRESSAVG: 3186700 735.76 -93.2898 -105.291 -74.4684 545.585 157.653 -107.374 173.778 -1266.2 ENERGY: 3186700 6368.6122 12297.4161 5028.7044 234.5396 -113354.0342 1381.5336 2.1083 0.0000 35041.9805 -52999.1395 307.0160 -88041.1200 -52816.8258 309.7582 -12024.4688 101.8438 455112.1386 6.4662 5.0474 SMD 3186800 -23.3796 -6.56421 -25.0007 0 0 -103.473 PRESSURE: 3186800 -10794.1 -240.489 -170.459 -240.489 -11515.1 237.676 -167.664 239.911 -13054 GPRESSURE: 3186800 1280.6 23.6149 2.68436 -298.767 778.094 289.492 -93.8582 138.11 -979.329 PRESSAVG: 3186800 804.531 6.58082 -238.331 6.58082 417.953 59.5426 -233.05 66.9337 -1248.65 GPRESSAVG: 3186800 806.042 0.655324 -233.371 10.8279 418.241 56.8089 -234.918 69.8145 -1255.49 ENERGY: 3186800 6290.0123 12345.1792 5070.3753 246.6246 -113407.2103 1254.3429 2.2011 0.0000 35119.4877 -53078.9872 307.6951 -88198.4749 -52887.0768 309.1578 -11787.7326 359.7897 455072.4577 -8.7212 -10.4034 SMD 3186900 -23.5379 -6.59704 -25.5642 0 0 -64.3965 PRESSURE: 3186900 -10500.8 -409.996 -279.903 -409.996 -10844.5 -97.0238 -287.77 -97.0606 -12669.6 GPRESSURE: 3186900 1381.15 -91.6384 -28.7663 -153.299 1132.34 68.4798 3.8916 -32.6877 -599.368 PRESSAVG: 3186900 832.526 -102.045 -94.472 -102.045 542.418 114.336 -94.8028 114.285 -1420.24 GPRESSAVG: 3186900 838.191 -98.9563 -100.659 -109.869 530.277 108.102 -95.2547 111.444 -1412.62 ENERGY: 3186900 6293.8049 12217.3862 5055.3437 262.2119 -113514.1486 1355.5835 3.0555 0.0000 35221.0231 -53105.7398 308.5847 -88326.7629 -52913.7709 308.9435 -11338.2842 638.0417 454237.7520 -15.0999 -14.7186 SMD 3187000 -23.8755 -6.43084 -24.9151 0 0 -109.561 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3187000 -11315.6 -789.984 -478.126 -789.984 -11466.5 -92.8086 -471.423 -83.8584 -13822 GPRESSURE: 3187000 603.592 -615.272 -143.613 -466.651 512.002 -119.162 -23.901 -31.817 -1906 PRESSAVG: 3187000 712.488 -155.105 -136.493 -155.105 513.834 78.5238 -136.973 84.694 -1228.43 GPRESSAVG: 3187000 710.816 -140.277 -135.682 -159.331 523.493 81.4249 -133.892 72.376 -1228.9 TIMING: 3187000 CPU: 74152.1, 0.0232842/step Wall: 74152.1, 0.0232842/step, 18.194 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3187000 6374.1263 12089.7992 4971.9568 243.8462 -113293.4843 1126.1369 3.9985 0.0000 35414.4470 -53069.1735 310.2794 -88483.6204 -52879.1672 309.7197 -12201.3575 -263.4696 455434.1414 -0.7034 1.8019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3187000 WRITING COORDINATES TO DCD FILE AT STEP 3187000 WRITING COORDINATES TO RESTART FILE AT STEP 3187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3187000 FINISHED WRITING RESTART VELOCITIES SMD 3187100 -23.7516 -5.96484 -24.8998 0 0 -110.692 PRESSURE: 3187100 -11677 -493.159 -509.04 -493.159 -11529.6 114.512 -501.463 122.111 -13690.1 GPRESSURE: 3187100 504.569 -192.92 -189.597 -365.184 448.594 -15.6112 -117.393 -10.4 -1719.35 PRESSAVG: 3187100 855.4 -192.28 -37.5259 -192.28 548.841 51.7121 -29.0776 59.109 -1322.31 GPRESSAVG: 3187100 860.139 -205.31 -31.3549 -192.019 562.773 48.2926 -28.5344 62.1605 -1329.21 ENERGY: 3187100 6355.3198 12280.1865 5047.6467 233.4257 -113333.4208 1096.0674 3.4662 0.0000 35304.3826 -53012.9260 309.3150 -88317.3086 -52821.5658 308.9678 -12298.8851 -255.3964 455254.5966 27.3108 31.2349 SMD 3187200 -23.8945 -6.25317 -25.1241 0 0 -95.1827 PRESSURE: 3187200 -11576.2 -351.175 -239.677 -351.175 -11640.2 83.0754 -239.835 75.1695 -14179.6 GPRESSURE: 3187200 612.84 -403.61 -217.316 -283.25 710.514 -162.472 -265.498 17.7159 -1635.61 PRESSAVG: 3187200 746.287 -193.37 -128.702 -193.37 515.916 79.2565 -123.811 80.9247 -1389.98 GPRESSAVG: 3187200 744.686 -197.139 -133.874 -189.205 511.905 83.5743 -129.307 76.849 -1381.78 ENERGY: 3187200 6394.0035 12260.4694 5035.5204 261.4778 -113489.8433 1105.7711 2.4404 0.0000 35407.9699 -53022.1908 310.2226 -88430.1607 -52837.3612 310.5620 -12465.3473 -104.0860 454610.9268 -42.5938 -41.7301 SMD 3187300 -23.6376 -6.35463 -25.1331 0 0 -94.6215 PRESSURE: 3187300 -10789 -190.185 5.36497 -190.185 -11525 4.25166 9.93145 -2.12625 -13535.1 GPRESSURE: 3187300 1354.67 -229.379 -37.5247 -267.351 845.165 -197.593 -8.81393 -51.8851 -1079.47 PRESSAVG: 3187300 825.019 -200.553 -0.570862 -200.553 674.268 78.5548 -0.968206 72.0918 -1370.49 GPRESSAVG: 3187300 819.38 -190.235 -1.89029 -198.78 667.346 80.0148 1.69249 75.7371 -1366.38 ENERGY: 3187300 6319.1589 12184.2416 4998.3344 241.4554 -113469.3393 1287.5141 4.2952 0.0000 35339.3078 -53095.0320 309.6210 -88434.3398 -52910.5348 310.3022 -11949.7183 373.4526 454897.5989 42.9327 40.1138 SMD 3187400 -23.8276 -6.26502 -24.9426 0 0 -107.927 PRESSURE: 3187400 -10885.2 -400.421 145.744 -400.421 -11255.4 -341.077 164.379 -360.911 -13948.2 GPRESSURE: 3187400 1188.22 -332.82 177.417 -263.458 1030.67 -328.142 227.657 -265.649 -1618.79 PRESSAVG: 3187400 817.514 -188.335 0.71111 -188.335 569.326 -66.3163 19.3687 -83.5137 -1346.33 GPRESSAVG: 3187400 819.761 -199.316 -4.52098 -180.534 570.086 -64.8383 17.2202 -81.3786 -1352.71 ENERGY: 3187400 6330.4478 12246.9849 5042.5825 236.2442 -113624.7348 1406.2603 3.5858 0.0000 35329.8231 -53028.8062 309.5379 -88358.6293 -52844.0837 309.5201 -12029.5981 200.0325 454346.6483 13.5033 12.3806 SMD 3187500 -23.9895 -6.31292 -25.2094 0 0 -89.4643 PRESSURE: 3187500 -11284.4 -68.9604 61.346 -68.9604 -11552 -102.369 71.1936 -112.577 -14180 GPRESSURE: 3187500 879.053 -156.423 92.8496 -45.1535 652.775 138.836 45.6926 37.7942 -1756.61 PRESSAVG: 3187500 810.079 -176.302 84.5849 -176.302 616.662 38.1481 99.8427 23.6537 -1418.68 GPRESSAVG: 3187500 794.42 -175.41 93.1163 -170.825 609.986 34.0705 106.298 18.3997 -1412.72 ENERGY: 3187500 6445.1984 12306.5563 5059.8126 244.8776 -113029.6949 1004.9705 2.6021 0.0000 34996.7849 -52968.8925 306.6201 -87965.6774 -52788.2440 308.9509 -12338.8138 -74.9271 455847.0858 2.6861 -2.7700 SMD 3187600 -24.0909 -6.27054 -25.0689 0 0 -99.29 PRESSURE: 3187600 -11041.7 -104.361 389.49 -104.361 -12022.3 313.492 393.86 302.135 -13714.7 GPRESSURE: 3187600 1229.85 -197.868 193.563 9.43223 244.758 206.821 86.7391 174.173 -1264.27 PRESSAVG: 3187600 854.92 -139.052 123.383 -139.052 451.434 107.478 130.455 98.1714 -1276.76 GPRESSAVG: 3187600 864.961 -139.999 125.239 -154.272 460.945 103.162 117.192 106.854 -1286.53 ENERGY: 3187600 6407.3107 12204.0359 5096.5862 248.1769 -113412.3549 1237.2389 4.6305 0.0000 35191.7720 -53022.6039 308.3284 -88214.3759 -52844.5664 308.6944 -12259.5587 70.1149 454854.8214 9.8661 13.1244 SMD 3187700 -24.2341 -6.26915 -25.0252 0 0 -102.398 PRESSURE: 3187700 -10980.6 -203.432 349.204 -203.432 -11474.8 346.36 357.761 332.755 -13597.4 GPRESSURE: 3187700 925.589 -163.184 365.102 -70.711 639.287 261.471 176.258 80.6879 -1636.46 PRESSAVG: 3187700 783.383 -140.96 112.164 -140.96 488.058 88.7725 118.259 72.26 -1312.32 GPRESSAVG: 3187700 781.131 -134.012 104.927 -146.351 490.658 98.5652 123.909 58.7502 -1310.8 ENERGY: 3187700 6405.9277 12247.5028 5036.5620 228.5405 -113181.9415 1159.4069 2.7933 0.0000 35079.3820 -53021.8262 307.3437 -88101.2083 -52842.8210 308.7783 -12017.6054 -23.8613 455678.2381 -13.6264 -13.0031 SMD 3187800 -24.3044 -6.28551 -25.0479 0 0 -100.889 PRESSURE: 3187800 -11623 -296.22 188.399 -296.22 -12136.1 130.09 203.116 122.368 -13428.1 GPRESSURE: 3187800 756.076 -190.195 29.8938 -69.1549 144.139 108.022 262.471 94.0546 -1150.83 PRESSAVG: 3187800 779.255 4.94248 47.5783 4.94248 527.408 72.4151 57.1931 62.9232 -1262.78 GPRESSAVG: 3187800 785.866 -0.703742 48.8131 16.4209 531.955 66.5998 60.9098 78.5389 -1268.74 ENERGY: 3187800 6398.3143 12248.5194 5005.4691 254.0041 -113255.6671 1148.7327 2.5804 0.0000 35274.0462 -52924.0010 309.0493 -88198.0472 -52739.2903 308.6812 -12395.7285 -83.5376 455193.7895 14.6261 16.3613 SMD 3187900 -24.1926 -6.33306 -25.1692 0 0 -92.5343 PRESSURE: 3187900 -11510.1 -144.323 -209.475 -144.323 -11628.3 -172.629 -200.12 -175.919 -13544.7 GPRESSURE: 3187900 825.974 -73.9783 -389.951 47.9414 870.842 -240.908 -353.82 -66.6402 -1161.27 PRESSAVG: 3187900 785.684 -35.4593 -85.1757 -35.4593 437.445 126.399 -75.9524 121.066 -1240.19 GPRESSAVG: 3187900 778.027 -33.0409 -81.5987 -49.4011 433.219 131.531 -84.2481 114.544 -1234.09 ENERGY: 3187900 6428.6099 12320.5201 5032.9498 270.4095 -113443.3892 1204.8484 1.6726 0.0000 35314.1470 -52870.2320 309.4006 -88184.3791 -52689.2338 309.5006 -12227.6869 178.5152 454239.6151 -5.6872 -7.6158 SMD 3188000 -24.0403 -6.26378 -25.0698 0 0 -99.5092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3188000 -11333.2 -180.197 -246.647 -180.197 -11158.2 164.555 -240.753 154.818 -13889.8 GPRESSURE: 3188000 792.339 136.524 -285.78 -56.2098 872.219 135.451 -85.3222 192.436 -1508.61 PRESSAVG: 3188000 820.747 -117.105 -177.528 -117.105 520.87 -19.5552 -171.524 -23.9552 -1170.87 GPRESSAVG: 3188000 816.265 -120.143 -168.601 -102.944 511.506 -24.8358 -174.593 -27.8777 -1172.89 TIMING: 3188000 CPU: 74175.5, 0.0234298/step Wall: 74175.5, 0.0234298/step, 18.3013 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3188000 6392.7744 12217.7466 5015.8756 260.9362 -113148.7216 999.9134 2.9321 0.0000 35364.4215 -52894.1218 309.8411 -88258.5433 -52706.9788 310.8682 -12127.0938 51.9824 454645.3806 56.9146 51.6263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3188000 WRITING COORDINATES TO DCD FILE AT STEP 3188000 WRITING COORDINATES TO RESTART FILE AT STEP 3188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3188000 FINISHED WRITING RESTART VELOCITIES SMD 3188100 -24.0889 -6.38451 -25.1268 0 0 -95.6191 PRESSURE: 3188100 -11441.1 -305.029 67.3553 -305.029 -11044.1 82.1493 74.4517 70.4878 -13583.4 GPRESSURE: 3188100 773.482 -33.9168 -86.0195 -136.16 965.271 25.4945 -66.0983 -8.78952 -1467.55 PRESSAVG: 3188100 792.415 -130.953 -83.4122 -130.953 468.41 155.515 -78.1526 142.154 -1272.07 GPRESSAVG: 3188100 798.694 -125.715 -91.9317 -141.463 462.136 150.896 -77.0542 154.232 -1266.07 ENERGY: 3188100 6433.6631 12206.8503 5049.3112 252.4149 -113404.9074 1267.6182 4.0154 0.0000 35337.6306 -52853.4037 309.6063 -88191.0343 -52675.1570 309.9860 -12022.8593 90.4002 454909.9658 -3.7474 -1.7470 SMD 3188200 -24.1528 -6.36613 -24.8381 0 0 -115.743 PRESSURE: 3188200 -10544.3 35.8224 -58.805 35.8224 -10956.4 -93.7754 -69.1305 -101.22 -12742.9 GPRESSURE: 3188200 1205.59 106.911 -5.87878 173.408 930.38 -13.7642 -317.466 -103.518 -738.899 PRESSAVG: 3188200 822.356 -20.2931 -172.065 -20.2931 358.114 138.507 -174.052 132.925 -1160.14 GPRESSAVG: 3188200 822.153 -21.7026 -173.536 -17.0525 366.263 147.236 -169.059 126.552 -1155.36 ENERGY: 3188200 6397.0449 12253.0344 5045.3801 260.7601 -113232.6164 1234.0853 3.5217 0.0000 35123.0436 -52915.7463 307.7263 -88038.7899 -52733.3724 309.4305 -11414.5139 465.6885 455581.9641 6.7758 11.0172 LDB: ============= START OF LOAD BALANCING ============== 74224.6 LDB: ============== END OF LOAD BALANCING =============== 74224.6 SMD 3188300 -24.5274 -6.34319 -25.1851 0 0 -91.7024 PRESSURE: 3188300 -12149.6 -109.293 -359.45 -109.293 -12137.6 110.181 -359.119 100.094 -13343.7 GPRESSURE: 3188300 118.158 6.67216 -266.16 -251.871 26.586 58.8458 -380.605 48.2869 -1313.98 PRESSAVG: 3188300 652.714 -1.62748 -77.6046 -1.62748 360.503 60.6636 -85.1451 52.4608 -1062.73 GPRESSAVG: 3188300 652.928 -0.308585 -85.7394 -4.76004 367.009 61.6326 -78.6582 51.599 -1067.34 ENERGY: 3188300 6407.5384 12220.8066 5044.1280 243.9352 -113036.8081 938.7798 2.9600 0.0000 35251.6985 -52926.9615 308.8535 -88178.6600 -52739.8575 309.5496 -12543.6164 -389.7451 455233.8945 -16.5051 -15.8022 LDB: ============= START OF LOAD BALANCING ============== 74226.9 LDB: TIME 74226.9 LOAD: AVG 1.54225 MAX 1.58914 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26112 LDB: TIME 74226.9 LOAD: AVG 1.54225 MAX 1.58914 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26112 LDB: ============== END OF LOAD BALANCING =============== 74226.9 SMD 3188400 -24.5559 -6.6631 -25.1617 0 0 -93.4009 PRESSURE: 3188400 -12015.1 -439.399 -223.029 -439.399 -11530.6 56.6565 -214.524 49.5871 -13122 GPRESSURE: 3188400 384.432 -210.157 -193.248 -327.935 576.6 7.78059 4.88962 82.1627 -814.748 PRESSAVG: 3188400 523.722 -65.9053 -206.997 -65.9053 472.545 51.259 -202.303 44.4937 -935.18 GPRESSAVG: 3188400 526.428 -64.2108 -199.3 -60.7668 474.421 41.423 -210.299 53.2637 -938.653 ENERGY: 3188400 6515.7852 12279.0936 4998.8372 239.0267 -113420.5313 1333.5445 3.7203 0.0000 35158.9559 -52891.5679 308.0409 -88050.5238 -52708.2683 309.8701 -12222.5699 48.7616 455582.0014 20.3622 20.7320 SMD 3188500 -24.4934 -6.42523 -25.3156 0 0 -82.7766 PRESSURE: 3188500 -11922.6 70.9994 -242.369 70.9994 -11222.6 320.103 -230.434 317.726 -13318.3 GPRESSURE: 3188500 522.059 92.7123 -96.0786 201.957 764.497 167.671 -343.227 284.219 -1095.07 PRESSAVG: 3188500 602.94 41.3488 -29.2939 41.3488 624.312 6.75099 -18.7336 2.71858 -1178.58 GPRESSAVG: 3188500 611.166 35.846 -30.5225 42.485 613.452 9.47477 -6.19837 0.089949 -1177.24 ENERGY: 3188500 6339.7949 12258.3537 5019.6338 260.8286 -113330.5661 1272.3573 2.6238 0.0000 35340.7186 -52836.2555 309.6334 -88176.9741 -52652.5800 309.8282 -12154.4878 63.8280 455852.5426 16.2224 15.7922 SMD 3188600 -24.1179 -6.5069 -24.8614 0 0 -114.403 PRESSURE: 3188600 -11921.8 8.11081 -8.46866 8.11081 -12144.3 242.588 -8.80108 232.712 -13859.3 GPRESSURE: 3188600 694.84 58.8985 -68.2596 87.6117 91.5187 107.681 97.657 385.582 -1347.14 PRESSAVG: 3188600 663.848 49.3406 -31.7265 49.3406 562.853 62.595 -24.3512 54.7312 -1170.35 GPRESSAVG: 3188600 655.458 46.4515 -31.5998 55.2028 563.528 66.2297 -34.5894 48.0548 -1164.18 ENERGY: 3188600 6294.0129 12291.9822 5123.4304 239.4153 -113354.3593 1079.2858 2.7608 0.0000 35372.8063 -52950.6656 309.9145 -88323.4718 -52760.2874 310.1990 -12641.8042 -186.9271 455795.8947 18.7850 18.2676 SMD 3188700 -24.1425 -6.10389 -25.1575 0 0 -93.9016 PRESSURE: 3188700 -11830.2 -192.615 -4.22373 -192.615 -11626.7 23.8712 3.4731 23.9331 -14264.5 GPRESSURE: 3188700 674.112 -215.059 -46.1051 -115.508 353.063 -60.0295 -82.7141 94.4212 -1710.35 PRESSAVG: 3188700 710.28 40.6316 -85.4426 40.6316 627.353 123.521 -81.8958 119.33 -1318 GPRESSAVG: 3188700 710.737 48.0738 -86.287 40.4347 622.808 117.136 -78.4308 123.512 -1314.16 ENERGY: 3188700 6329.9183 12260.5583 5076.4117 245.3421 -113409.4640 1240.2659 2.7570 0.0000 35168.0149 -53086.1958 308.1203 -88254.2107 -52894.5031 309.3939 -12573.7831 -227.7264 455179.8958 6.5458 6.4606 SMD 3188800 -24.3318 -5.88451 -24.8355 0 0 -116.345 PRESSURE: 3188800 -12118.9 209.892 204.594 209.892 -11375.5 114.085 205.454 120.151 -14003.5 GPRESSURE: 3188800 187.005 198.491 142.764 230.424 229.951 -14.2331 152.722 127.419 -1865.11 PRESSAVG: 3188800 688.556 49.2319 -88.2386 49.2319 604.403 107.895 -86.5068 109.091 -1279.21 GPRESSAVG: 3188800 682.936 51.4381 -92.8677 33.0844 607.575 104.459 -76.1663 107.819 -1285.07 ENERGY: 3188800 6463.0736 12388.3094 5033.1292 260.3973 -113276.2817 950.7262 2.3161 0.0000 35106.3138 -53072.0160 307.5797 -88178.3298 -52889.2910 308.8391 -12499.2814 -482.7170 454871.7481 4.5829 1.8145 SMD 3188900 -23.8288 -5.84502 -25.0973 0 0 -98.2247 PRESSURE: 3188900 -12060.9 248.406 -255.836 248.406 -10919.3 185.708 -267.881 194.398 -13911.6 GPRESSURE: 3188900 448.143 186.905 -52.4788 48.372 852.562 173.689 -333.945 201.692 -1552.39 PRESSAVG: 3188900 602.296 77.9138 -43.9673 77.9138 668.226 45.7612 -54.4108 49.6312 -1265.68 GPRESSAVG: 3188900 615.44 77.6454 -36.9173 95.3825 668.465 50.639 -71.6962 45.5054 -1268.97 ENERGY: 3188900 6512.7139 12205.7658 5054.7390 257.2573 -113292.8947 1004.3455 3.4026 0.0000 35227.0914 -53027.5793 308.6379 -88254.6707 -52847.6795 309.6523 -12297.2636 -83.8941 453579.3259 1.6142 4.9787 SMD 3189000 -23.8749 -6.60377 -25.0673 0 0 -100.373 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3189000 -11966.7 134.005 -194.171 134.005 -11597.9 -15.2378 -205.358 -3.06289 -13255 GPRESSURE: 3189000 566.166 157.374 -6.95676 -18.7209 518.426 -192.055 -27.94 -111.865 -1204.78 PRESSAVG: 3189000 694.725 26.4144 -128.322 26.4144 543.304 76.3709 -140.14 88.8148 -1252.14 GPRESSAVG: 3189000 686.902 24.1341 -128.951 21.4727 552.742 73.2742 -137.903 94.3753 -1251.78 TIMING: 3189000 CPU: 74198.8, 0.0232242/step Wall: 74198.8, 0.0232242/step, 18.1342 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3189000 6486.6906 12351.3912 5093.5756 243.6748 -113223.3134 960.8905 3.1549 0.0000 35172.7813 -52911.1546 308.1620 -88083.9359 -52726.6245 309.3004 -12273.1992 -40.0617 452941.3555 -4.7048 -4.0442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3189000 WRITING COORDINATES TO DCD FILE AT STEP 3189000 WRITING COORDINATES TO RESTART FILE AT STEP 3189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3189000 FINISHED WRITING RESTART VELOCITIES SMD 3189100 -24.1118 -6.07181 -24.9942 0 0 -105.526 PRESSURE: 3189100 -11699 -23.3723 -70.3209 -23.3723 -11777.1 32.6046 -73.5157 45.4325 -13514.9 GPRESSURE: 3189100 660.496 12.6357 70.2536 -97.0528 138.091 -144.728 -138.67 -29.7134 -1280.61 PRESSAVG: 3189100 684.151 -35.0585 -91.4189 -35.0585 584.909 24.8572 -100.124 40.2217 -1293.12 GPRESSAVG: 3189100 678.238 -30.5243 -85.538 -33.678 579.108 23.8702 -91.6277 40.8646 -1287.95 ENERGY: 3189100 6396.2742 12226.1941 5061.1477 236.7622 -113473.8360 1146.0635 3.4190 0.0000 35390.4522 -53013.5230 310.0691 -88403.9752 -52826.8681 310.1737 -12330.3527 -160.6746 453568.2379 -8.0204 -10.2001 SMD 3189200 -24.2084 -5.95608 -24.6732 0 0 -127.899 PRESSURE: 3189200 -11320.1 24.7422 -268.227 24.7422 -11336.8 379.458 -274.12 383.837 -13299.3 GPRESSURE: 3189200 983.48 12.7198 -249.094 -4.479 794.38 173.887 -345.292 276.315 -1050.71 PRESSAVG: 3189200 743.168 1.38649 -148.649 1.38649 669.01 68.2981 -152.131 77.4626 -1354.84 GPRESSAVG: 3189200 744.654 -3.76337 -153.22 3.92864 664.603 76.2159 -163.604 76.2786 -1361.19 ENERGY: 3189200 6322.4930 12189.6716 5076.6194 237.0960 -113645.0635 1384.0942 2.8987 0.0000 35385.8136 -53046.3769 310.0285 -88432.1905 -52854.4222 309.7315 -11985.4098 242.3840 453545.2539 19.1118 16.0207 SMD 3189300 -23.7239 -6.08903 -24.7227 0 0 -124.53 PRESSURE: 3189300 -11364.7 -180.595 -180.998 -180.595 -11505.3 233.901 -192.274 238.887 -13271.5 GPRESSURE: 3189300 810.291 -109.556 -267.132 -91.9802 760.803 199.472 -133.714 264.893 -1087.29 PRESSAVG: 3189300 771.69 -85.5061 -83.012 -85.5061 510.466 75.196 -93.617 80.0257 -1326.7 GPRESSAVG: 3189300 774.786 -76.1386 -92.0822 -86.7553 521.809 83.1814 -86.0738 74.4517 -1329.8 ENERGY: 3189300 6340.3765 12216.2957 5071.6648 247.4297 -113474.0287 1218.0469 3.9045 0.0000 35313.8582 -53062.4523 309.3981 -88376.3105 -52870.4539 310.3248 -12047.1737 161.2672 453041.4636 -14.8468 -11.0681 SMD 3189400 -23.9759 -6.2535 -24.9979 0 0 -105.475 PRESSURE: 3189400 -11441.9 -19.8654 2.76684 -19.8654 -11657.5 134.305 -11.6477 140.339 -13058.6 GPRESSURE: 3189400 690.642 -113.202 45.1835 -335.529 452.491 -13.9833 3.51246 -4.21608 -929.911 PRESSAVG: 3189400 876.387 -116.07 -99.8593 -116.07 513.855 96.6734 -109.268 103.017 -1302.25 GPRESSAVG: 3189400 879.845 -114.458 -91.3 -119.723 509.721 85.5982 -109.231 114.081 -1301.34 ENERGY: 3189400 6422.6152 12252.2465 5021.0772 253.7544 -113513.8642 1173.1183 1.8384 0.0000 35267.1774 -53122.0368 308.9891 -88389.2142 -52940.4038 310.0374 -12052.6628 71.0743 454289.2194 29.3320 29.4076 SMD 3189500 -24.3267 -6.17583 -24.8538 0 0 -115.559 PRESSURE: 3189500 -11187 -224.331 -213.707 -224.331 -12405.4 10.8976 -213.602 12.4414 -13483 GPRESSURE: 3189500 719.988 -8.67111 -92.305 -151.775 119.849 -148.179 -111.751 -33.8391 -1304.44 PRESSAVG: 3189500 780.934 -56.0129 -77.9956 -56.0129 512.079 27.3194 -86.3179 31.8417 -1273.45 GPRESSAVG: 3189500 773.871 -72.8984 -79.7141 -50.9349 519.016 24.3195 -75.1552 24.0624 -1268.48 ENERGY: 3189500 6403.3629 12251.9878 5032.4351 218.3834 -113819.3460 1304.9406 1.5994 0.0000 35477.9600 -53128.6768 310.8358 -88606.6368 -52934.2826 309.9306 -12358.4650 -154.8688 454247.7138 6.5217 8.1349 SMD 3189600 -24.3012 -5.796 -24.7005 0 0 -126.277 PRESSURE: 3189600 -11217.7 -566.91 -382.702 -566.91 -11487 262.762 -376.808 263.824 -12923.6 GPRESSURE: 3189600 632.453 -190.749 -204.248 -303.229 635.274 204.361 -26.3049 272.733 -1084.73 PRESSAVG: 3189600 813.184 -234.706 -106.326 -234.706 426.164 112.781 -101.734 116.037 -1274.28 GPRESSAVG: 3189600 819.193 -219.432 -108.122 -229.464 421.146 112.414 -108.553 122.186 -1272.52 ENERGY: 3189600 6303.7076 12361.4918 5052.5180 259.2229 -113313.2512 1058.6075 1.7658 0.0000 35131.3398 -53144.5977 307.7989 -88275.9375 -52959.0583 308.8740 -11876.0790 61.0007 456090.8959 -11.6435 -10.7252 SMD 3189700 -23.9452 -5.94692 -24.4589 0 0 -143.137 PRESSURE: 3189700 -11776.3 37.9425 -386.429 37.9425 -12211.3 -147.466 -381.032 -158.677 -14027.9 GPRESSURE: 3189700 442.646 172.989 -8.04346 -29.1899 85.204 -82.3171 -112.011 -30.1691 -2084.92 PRESSAVG: 3189700 701.829 -124.935 -147.442 -124.935 659.723 84.5778 -146.226 78.8227 -1257.41 GPRESSAVG: 3189700 703.96 -131.656 -133.403 -146.304 647.667 86.7464 -152.439 70.1963 -1253.99 ENERGY: 3189700 6317.9617 12313.4918 5049.7112 240.4688 -113344.0475 1048.3020 1.6199 0.0000 35248.2244 -53124.2675 308.8230 -88372.4920 -52933.1089 308.8936 -12671.8735 -519.0226 456601.0996 34.7159 32.5454 SMD 3189800 -23.8859 -6.17615 -24.5441 0 0 -137.284 PRESSURE: 3189800 -11513.3 -290.994 -344.698 -290.994 -12031.4 -349.997 -332.929 -360.264 -13828.8 GPRESSURE: 3189800 761.677 -79.1971 -211.983 -203.133 608.612 -42.9501 -110.949 -216.388 -1174.49 PRESSAVG: 3189800 714.121 -123.382 -140.24 -123.382 519.456 59.9105 -128.281 48.7805 -1224.96 GPRESSAVG: 3189800 719.025 -125.097 -154.217 -116.842 526.25 59.5622 -117.176 62.1562 -1228.72 ENERGY: 3189800 6355.0168 12301.7289 5083.0536 265.6220 -113598.9297 1241.8342 1.7336 0.0000 35165.5906 -53184.3500 308.0990 -88349.9406 -53005.8373 308.8078 -12457.8030 65.2661 454342.8243 2.8725 5.5200 SMD 3189900 -24.2468 -6.23635 -24.9264 0 0 -110.791 PRESSURE: 3189900 -11103.2 -89.1428 -4.4858 -89.1428 -11212.5 -187.163 -13.7195 -201.838 -13460.2 GPRESSURE: 3189900 1463.28 -24.228 42.4993 -280.247 1083.48 -133.341 5.11391 -39.4025 -924.721 PRESSAVG: 3189900 812.2 -136.257 -69.7348 -136.257 566.538 0.611585 -67.1653 -10.0148 -1404.92 GPRESSAVG: 3189900 804.605 -127.713 -71.051 -139.519 562.066 6.98613 -73.3149 -22.4884 -1403.55 ENERGY: 3189900 6385.3476 12190.6167 5084.3655 247.2921 -113850.8459 1503.8441 2.0292 0.0000 35217.3650 -53219.9857 308.5526 -88437.3506 -53030.9171 308.6857 -11925.2993 540.6791 453492.5031 -8.7282 -12.2914 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3190000 -24.1385 -5.99091 -25.0587 0 0 -101.666 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3190000 -11751.2 -245.056 -14.6249 -245.056 -11232.7 12.8086 -22.6915 6.86136 -13513.6 GPRESSURE: 3190000 616.716 -106.69 42.2718 -195.834 868.824 -27.5302 -177.478 146.044 -1201.75 PRESSAVG: 3190000 753.101 -126.313 -108.056 -126.313 563.76 -17.6153 -116.884 -28.2077 -1372.37 GPRESSAVG: 3190000 744.449 -140.285 -101.402 -122.698 566.217 -21.9315 -122.98 -27.448 -1376.78 TIMING: 3190000 CPU: 74222.1, 0.023387/step Wall: 74222.1, 0.023387/step, 18.2548 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190000 6395.3507 12391.0110 5046.9629 255.6885 -113570.1371 1104.5383 1.0052 0.0000 35182.7460 -53192.8345 308.2493 -88375.5805 -53006.5701 309.1547 -12165.8326 94.5980 454419.3802 -18.5033 -22.0369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3190000 WRITING COORDINATES TO DCD FILE AT STEP 3190000 WRITING COORDINATES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART VELOCITIES SMD 3190100 -24.0619 -6.13318 -24.8536 0 0 -115.991 PRESSURE: 3190100 -11332.1 -217.855 136.025 -217.855 -11465.5 -154.717 138.882 -156.495 -13884.6 GPRESSURE: 3190100 801.342 -87.6499 192.394 43.8684 430.759 -149.916 91.3753 -236.439 -1444.76 PRESSAVG: 3190100 708.74 -99.7916 -87.6424 -99.7916 697.285 -71.4165 -89.6906 -76.8929 -1361.49 GPRESSAVG: 3190100 717.25 -92.2084 -89.3292 -101.246 699.424 -74.737 -85.5429 -76.766 -1358.33 ENERGY: 3190100 6324.4283 12253.2538 5031.1020 259.8237 -113352.2774 1113.9933 1.7672 0.0000 35167.3965 -53200.5125 308.1149 -88367.9090 -53012.4244 308.0840 -12227.3831 -70.8865 455489.9710 14.8439 19.4478 SMD 3190200 -24.2104 -5.88099 -24.4152 0 0 -146.516 PRESSURE: 3190200 -11065 -89.658 165.799 -89.658 -10918.3 -205.952 168.467 -213.375 -13628.5 GPRESSURE: 3190200 1055.02 -242.488 126.767 -241.334 860.291 5.58498 55.9077 -291.007 -1214.85 PRESSAVG: 3190200 796.406 -160.917 -60.6495 -160.917 683.978 98.2092 -60.1475 94.6584 -1411.82 GPRESSAVG: 3190200 792.673 -164.298 -68.3539 -159.193 685.909 104.12 -58.9021 86.7075 -1419.07 ENERGY: 3190200 6415.9390 12288.5209 5043.5337 245.8480 -113838.2276 1448.5220 1.9917 0.0000 35165.1616 -53228.7107 308.0953 -88393.8723 -53045.6342 307.7134 -11870.6039 233.4885 454840.2813 22.8551 19.8359 SMD 3190300 -23.5845 -6.04294 -24.4852 0 0 -141.726 PRESSURE: 3190300 -11352.6 -29.441 -111.018 -29.441 -11489.9 -320.231 -102.556 -331.79 -13860.2 GPRESSURE: 3190300 778.456 -210.113 38.5461 -148.471 354.42 -300.383 33.7984 -372.1 -1457.62 PRESSAVG: 3190300 910.345 -149.696 -153.312 -149.696 538.951 -112.446 -149.664 -124.539 -1287.58 GPRESSAVG: 3190300 917.351 -146.542 -150.45 -151.954 535.513 -119.199 -151.76 -119.753 -1283.1 ENERGY: 3190300 6496.4668 12256.7554 5017.6886 247.8123 -113477.3710 1094.3433 2.5050 0.0000 35128.6679 -53233.1316 307.7755 -88361.7995 -53056.0410 309.8533 -12234.2271 -108.2481 455367.5307 53.9062 56.5880 SMD 3190400 -23.4182 -6.20931 -25.2315 0 0 -89.939 PRESSURE: 3190400 -11672.9 -355.592 67.4278 -355.592 -11641.3 102.628 74.2032 92.7734 -13366.8 GPRESSURE: 3190400 593.603 -392.521 189.927 -398.785 590.443 15.732 91.8949 21.6295 -970.446 PRESSAVG: 3190400 784.669 -37.8132 -27.6542 -37.8132 393.949 -17.1573 -22.4116 -28.7426 -1172.83 GPRESSAVG: 3190400 780.752 -33.8343 -32.9677 -44.6217 402.196 -16.2661 -24.1493 -24.1027 -1170.18 ENERGY: 3190400 6277.3709 12391.6482 5030.8357 250.5870 -113788.6921 1427.2020 1.0660 0.0000 35145.4698 -53264.5125 307.9227 -88409.9823 -53071.0511 308.2129 -12226.9939 71.2002 454472.7728 1.9288 4.2579 SMD 3190500 -23.4164 -6.1286 -25.1283 0 0 -97.1787 PRESSURE: 3190500 -11406.1 375.397 -137.589 375.397 -11763.3 -43.6723 -138.778 -47.4525 -13237.8 GPRESSURE: 3190500 833.591 214.16 -66.5738 -208.848 361.22 -112.75 -239.795 -174.251 -881.029 PRESSAVG: 3190500 794.935 -83.4154 7.74516 -83.4154 500.146 -31.8385 13.3084 -39.3961 -1279.39 GPRESSAVG: 3190500 788.198 -87.4956 11.9079 -80.9907 502.12 -33.1242 17.7028 -34.4053 -1281.37 ENERGY: 3190500 6424.4179 12289.3451 4989.4060 258.1845 -113666.4042 1277.7806 1.7760 0.0000 35128.4574 -53297.0367 307.7737 -88425.4941 -53112.5330 308.1367 -12135.7037 104.5941 454703.2766 5.2314 2.9820 SMD 3190600 -23.6893 -6.11764 -25.1889 0 0 -93.0375 PRESSURE: 3190600 -11570.7 -67.2601 243.203 -67.2601 -11610.6 449.623 248.41 437.51 -13180.8 GPRESSURE: 3190600 602.82 -98.0945 163.985 52.1264 607.119 210.133 283.257 136.933 -1006.84 PRESSAVG: 3190600 770.442 -132.433 -44.6169 -132.433 521.797 25.6308 -42.1015 18.7183 -1284.23 GPRESSAVG: 3190600 780.056 -132.931 -40.6396 -128.928 520.705 28.127 -40.1652 14.7322 -1288.66 ENERGY: 3190600 6320.7247 12152.6087 5027.7350 250.4577 -113564.1936 1201.4343 2.6482 0.0000 35302.0212 -53306.5638 309.2944 -88608.5850 -53116.6107 307.7756 -12120.6994 67.6992 455373.3357 2.6702 4.0335 SMD 3190700 -23.757 -6.0506 -24.9069 0 0 -112.705 PRESSURE: 3190700 -11666.4 -366.746 31.3666 -366.746 -11743.9 -82.0857 35.1591 -106.825 -13360.1 GPRESSURE: 3190700 784.073 -107.126 11.9176 -96.0708 471.553 -185.768 -38.9372 -89.6394 -1135.33 PRESSAVG: 3190700 703.293 -148.794 9.71301 -148.794 527.264 87.6767 14.2004 67.9158 -1170.53 GPRESSAVG: 3190700 702.822 -145.445 16.0235 -144.916 518.066 91.4945 7.32568 55.8755 -1161.11 ENERGY: 3190700 6353.6285 12229.1400 5035.4361 252.7845 -113765.8941 1296.9866 3.4915 0.0000 35254.7036 -53339.7233 308.8798 -88594.4270 -53152.8164 308.6382 -12256.8091 40.0998 454339.2557 20.0098 19.9269 SMD 3190800 -23.6825 -6.22746 -24.8228 0 0 -118.615 PRESSURE: 3190800 -11571.2 -369.928 -127.109 -369.928 -11750.7 11.3092 -138.559 -12.9192 -13707.9 GPRESSURE: 3190800 785.599 -192.565 -152.389 -40.5193 686.984 240.991 -169.295 37.9989 -1234.62 PRESSAVG: 3190800 733.887 -22.7844 -33.6925 -22.7844 518.776 88.3056 -33.1015 64.3557 -1223.32 GPRESSAVG: 3190800 732.753 -30.9907 -35.4977 -15.03 523.3 84.5643 -24.659 80.2541 -1225.61 ENERGY: 3190800 6332.0503 12438.3863 5009.6411 267.6604 -113843.3707 1266.1414 3.3954 0.0000 35127.7248 -53398.3711 307.7673 -88526.0958 -53213.7105 308.8249 -12343.2897 79.3196 453692.0927 9.7806 10.1488 SMD 3190900 -23.3812 -6.36068 -25.3903 0 0 -79.2549 PRESSURE: 3190900 -12057.9 -177.653 250.024 -177.653 -12169.4 201.347 248.232 183.186 -14005.7 GPRESSURE: 3190900 447.923 -74.9542 167.843 -87.45 413.968 271.927 253.499 137.327 -1683.51 PRESSAVG: 3190900 727.442 -80.4047 95.2992 -80.4047 593.571 124.749 89.7924 102.59 -1308.52 GPRESSAVG: 3190900 728.704 -69.9375 90.2425 -88.1168 593.153 131.257 83.8272 90.0535 -1307.45 ENERGY: 3190900 6344.6039 12422.0819 4978.6473 246.2041 -113747.9193 1213.3909 2.1433 0.0000 35194.9440 -53345.9039 308.3562 -88540.8479 -53157.7755 308.0976 -12744.3252 -273.8721 453340.0235 4.1648 4.8005 SMD 3191000 -24.2385 -6.30433 -25.3003 0 0 -85.5778 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3191000 -11592.8 218.736 13.3881 218.736 -11309 -129.91 21.8437 -142.892 -13366.8 GPRESSURE: 3191000 1043.19 92.0962 -3.82199 106.274 1008 -77.7936 91.4242 -12.3629 -1043.21 PRESSAVG: 3191000 548.226 -96.4889 -6.96798 -96.4889 682.305 121.484 -2.17257 104.324 -1271 GPRESSAVG: 3191000 542.256 -97.771 -6.80654 -104.763 675.881 128.004 5.83424 107.906 -1270.28 TIMING: 3191000 CPU: 74245.5, 0.0233856/step Wall: 74245.5, 0.0233856/step, 18.2473 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3191000 6266.4292 12179.8387 4954.8543 253.5772 -113705.8699 1258.4635 1.8663 0.0000 35356.9687 -53433.8720 309.7758 -88790.8407 -53240.2897 308.7925 -12089.5436 335.9957 453856.9363 -13.4907 -17.3800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3191000 WRITING COORDINATES TO DCD FILE AT STEP 3191000 WRITING COORDINATES TO RESTART FILE AT STEP 3191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3191000 FINISHED WRITING RESTART VELOCITIES SMD 3191100 -24.9479 -6.06775 -24.9879 0 0 -107.351 PRESSURE: 3191100 -11473.6 -174.098 -21.4975 -174.098 -11394 247.973 -30.9348 233.649 -13457.4 GPRESSURE: 3191100 1062.36 -212.83 48.8544 -113.794 832.965 283.458 167.282 373.462 -1019.34 PRESSAVG: 3191100 629.017 105.468 14.3107 105.468 548.044 103.58 9.02552 88.5062 -1149.93 GPRESSAVG: 3191100 635.348 96.2848 20.2972 98.9817 548.171 88.8541 0.796915 96.2627 -1147.78 ENERGY: 3191100 6367.6883 12326.8870 4995.4136 252.1325 -113851.8456 1454.5299 2.8303 0.0000 35150.3354 -53302.0287 307.9654 -88452.3641 -53119.4425 308.3000 -12108.3031 291.9927 453988.5951 9.0446 11.9124 SMD 3191200 -24.2531 -6.44331 -24.7955 0 0 -120.792 PRESSURE: 3191200 -11170.4 52.7921 176.66 52.7921 -11298.5 44.0332 172.034 32.8245 -12983.4 GPRESSURE: 3191200 1042.49 61.4928 93.6897 -13.6985 740.268 206.922 154.034 -48.9872 -847.869 PRESSAVG: 3191200 681.936 6.86998 -72.0789 6.86998 497.129 37.146 -78.7574 27.5341 -1231.44 GPRESSAVG: 3191200 677.443 8.67069 -74.7013 15.389 498.942 39.6621 -80.9074 10.1814 -1242.82 ENERGY: 3191200 6407.0357 12344.1677 5023.1284 253.0541 -113709.2504 1257.9889 1.9786 0.0000 35145.6282 -53276.2688 307.9241 -88421.8970 -53099.3643 308.6810 -11817.3938 311.6295 454126.8656 -17.4580 -22.1437 SMD 3191300 -24.0985 -6.55371 -25.3477 0 0 -82.4951 PRESSURE: 3191300 -11609.9 -237.233 225.073 -237.233 -11316.4 183.6 230.594 170.966 -13235.7 GPRESSURE: 3191300 848.684 -37.9293 22.2418 -98.6991 657.762 60.2959 49.6666 113.938 -1028.72 PRESSAVG: 3191300 653.71 -35.7546 -11.4368 -35.7546 517.595 32.8207 -8.44707 23.2748 -1185 GPRESSAVG: 3191300 654.905 -31.8317 -13.5251 -38.0278 517.06 24.4589 -0.633343 24.8146 -1184.92 ENERGY: 3191300 6340.0576 12294.2747 5045.9239 266.2099 -113711.8340 1288.4382 1.3847 0.0000 35119.4801 -53356.0648 307.6950 -88475.5449 -53167.3326 308.6350 -12053.9822 159.2437 455060.6803 -4.5645 -4.3196 SMD 3191400 -24.099 -6.5071 -24.6925 0 0 -128.086 PRESSURE: 3191400 -12301.7 -37.9765 253.925 -37.9765 -12506.2 179.339 272.037 167.82 -14239.5 GPRESSURE: 3191400 217.871 -85.211 291.59 -2.14483 -66.11 158.813 147.752 142.92 -1617.58 PRESSAVG: 3191400 760.455 -22.3487 -5.22214 -22.3487 448.913 -20.2267 5.56043 -32.5936 -1343.75 GPRESSAVG: 3191400 768.209 -16.5442 0.135935 -19.5079 452.62 -11.1683 1.31281 -18.5194 -1338.75 ENERGY: 3191400 6393.6719 12279.6236 4985.9025 246.5346 -113579.1714 1082.0175 1.3945 0.0000 35326.8589 -53263.1679 309.5120 -88590.0269 -53082.6463 308.5290 -13015.8064 -488.6055 455322.6360 -44.7929 -39.3075 SMD 3191500 -24.3875 -5.59604 -24.5148 0 0 -140.503 PRESSURE: 3191500 -10920.1 24.1284 296.442 24.1284 -11886.7 -251.044 318.421 -263.809 -13444.3 GPRESSURE: 3191500 1115.57 -256.886 70.38 -173.761 475.271 -275.622 138.828 -79.3664 -1284.15 PRESSAVG: 3191500 851.98 -70.7934 103.245 -70.7934 542.793 -38.7679 126.756 -51.8635 -1315.75 GPRESSAVG: 3191500 842.382 -82.8111 100.598 -70.7121 547.243 -37.6448 123.42 -50.6918 -1321.58 ENERGY: 3191500 6417.5419 12206.3761 5008.8544 228.7917 -113494.6837 1282.6930 2.0613 0.0000 35112.9763 -53235.3890 307.6381 -88348.3653 -53056.1777 308.7153 -12083.7183 102.2298 456317.5403 26.3420 22.6819 SMD 3191600 -24.067 -5.84573 -24.4477 0 0 -145.232 PRESSURE: 3191600 -11474 9.89984 32.8705 9.89984 -11773.2 74.5549 51.1248 61.5832 -13911.4 GPRESSURE: 3191600 781.055 -82.4523 45.3265 -211.681 628.369 228.567 34.0068 237.449 -1438.92 PRESSAVG: 3191600 844.714 -58.5867 13.3155 -58.5867 462.875 2.13316 35.8457 -7.32533 -1344.91 GPRESSAVG: 3191600 840.902 -69.3509 12.7749 -56.1295 460.267 -9.78414 48.3184 -13.2278 -1345.53 ENERGY: 3191600 6468.0209 12332.4332 5026.2531 258.4055 -113900.6350 1461.4769 2.0630 0.0000 35070.3843 -53281.5981 307.2649 -88351.9824 -53102.6088 308.5797 -12386.2055 -9.8304 454995.6050 -12.4416 -14.7856 SMD 3191700 -24.0284 -6.24048 -24.6475 0 0 -131.421 PRESSURE: 3191700 -11163.7 -38.8131 252.824 -38.8131 -11096.3 117.745 258.613 107.162 -13354.2 GPRESSURE: 3191700 1369.78 -40.2808 141.854 -52.1883 873.542 55.3004 212.474 353.352 -912.055 PRESSAVG: 3191700 819.449 -137.746 98.917 -137.746 533.808 49.8478 113.654 36.8776 -1315.39 GPRESSAVG: 3191700 820.058 -116.207 89.2511 -137.626 527.739 59.4639 100.205 34.2727 -1307.51 ENERGY: 3191700 6386.4216 12196.7376 5025.0596 244.3774 -113626.4605 1360.6368 1.5258 0.0000 35181.7117 -53229.9900 308.2403 -88411.7017 -53047.0615 308.6234 -11871.4021 443.7563 455475.5575 12.6221 13.4308 SMD 3191800 -23.6781 -6.67793 -25.2056 0 0 -92.716 PRESSURE: 3191800 -11011.5 319.004 -154.796 319.004 -11046.2 240.071 -153.843 236.814 -12979.8 GPRESSURE: 3191800 1059.85 144.627 -32.1738 200.551 672.318 87.6154 -93.654 -3.02087 -827.125 PRESSAVG: 3191800 841.888 -74.0808 65.7411 -74.0808 455.075 88.2927 69.7031 79.8125 -1342.81 GPRESSAVG: 3191800 839.243 -66.2935 72.5585 -68.3706 450.92 83.98 79.1088 88.7407 -1343.91 ENERGY: 3191800 6336.4285 12175.4718 5064.3825 255.3059 -113514.3423 1134.2145 1.7831 0.0000 35299.5087 -53247.2473 309.2723 -88546.7561 -53054.1963 308.4241 -11679.1912 301.6804 455991.4983 -15.2838 -17.9162 SMD 3191900 -23.7115 -6.27199 -24.9501 0 0 -110.535 PRESSURE: 3191900 -10994.9 -350.96 -291.333 -350.96 -11571.8 429.02 -294.951 437.512 -13301.7 GPRESSURE: 3191900 914.833 -93.846 -199.341 -244.811 483.24 298.35 -333.24 331.831 -1075.53 PRESSAVG: 3191900 687.198 -107.271 -8.69542 -107.271 468.704 71.7648 -9.58502 76.9342 -1242.99 GPRESSAVG: 3191900 690.827 -119.447 -18.3841 -117.633 478.763 84.7899 -11.0665 68.6879 -1245.98 ENERGY: 3191900 6370.5989 12194.2853 5050.7929 262.9723 -113697.8310 1261.7891 1.7814 0.0000 35301.9373 -53253.6738 309.2936 -88555.6111 -53063.5463 308.9385 -11956.1437 107.5132 455204.1072 -29.0293 -25.4635 SMD 3192000 -23.9482 -6.03295 -24.7953 0 0 -121.36 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3192000 -11441.9 -471.153 -281.487 -471.153 -11966.2 78.9411 -273.347 81.3852 -14381.6 GPRESSURE: 3192000 516.874 -282.184 -163.006 -201.288 94.7858 -146.636 -239.562 110.169 -1874.61 PRESSAVG: 3192000 811.712 7.67063 -62.9268 7.67063 463.098 103.808 -60.4446 108.999 -1311.55 GPRESSAVG: 3192000 815.611 9.82864 -58.807 5.21485 465.999 101.782 -60.4939 106.78 -1304.68 TIMING: 3192000 CPU: 74269, 0.0234717/step Wall: 74269, 0.0234717/step, 18.3079 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3192000 6507.0054 12121.5762 5023.8894 240.5041 -113037.0851 959.0902 1.8981 0.0000 35042.8839 -53140.2377 307.0240 -88183.1216 -52957.3229 308.7523 -12596.5612 -420.9837 456142.1665 -12.2459 -7.6898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3192000 WRITING COORDINATES TO DCD FILE AT STEP 3192000 WRITING COORDINATES TO RESTART FILE AT STEP 3192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3192000 FINISHED WRITING RESTART VELOCITIES SMD 3192100 -24.0394 -6.23388 -24.7143 0 0 -127.053 PRESSURE: 3192100 -11146.7 -115.379 43.292 -115.379 -12598.3 70.9085 45.2993 69.1528 -13481 GPRESSURE: 3192100 815.762 -47.84 148.116 -122.95 -88.538 -58.5944 3.32418 19.4126 -1255.23 PRESSAVG: 3192100 844.417 -121.19 -36.9061 -121.19 380.522 106.712 -36.2691 104.404 -1156.77 GPRESSAVG: 3192100 840.677 -122.456 -34.035 -116.882 377.744 101.253 -40.9927 115.497 -1161.24 ENERGY: 3192100 6380.3268 12224.5182 5000.3371 256.2429 -113295.4979 981.0919 2.1449 0.0000 35287.8425 -53162.9936 309.1701 -88450.8361 -52977.1770 309.0009 -12408.6779 -176.0033 454353.7209 22.7217 19.0614 SMD 3192200 -24.0239 -6.36655 -24.9901 0 0 -107.961 PRESSURE: 3192200 -11222.6 -208.214 -373.195 -208.214 -12358.8 -31.3764 -372.128 -29.5346 -13273.8 GPRESSURE: 3192200 1043.64 -144.872 -252.002 -283.366 248.685 -104.948 -92.9703 -81.3321 -937.4 PRESSAVG: 3192200 831.717 -131.977 -88.4702 -131.977 411.134 19.2577 -88.2005 18.4118 -1310.87 GPRESSAVG: 3192200 837.773 -131.836 -81.2375 -134.838 405.097 19.2327 -85.3098 13.5849 -1310.32 ENERGY: 3192200 6405.3229 12310.2744 5009.7002 246.6614 -113779.3715 1301.0736 3.0627 0.0000 35270.1412 -53233.1352 309.0150 -88503.2763 -53047.8728 309.8117 -12285.0958 118.3078 454052.5278 -22.6736 -22.4846 LDB: ============= START OF LOAD BALANCING ============== 74318.1 LDB: ============== END OF LOAD BALANCING =============== 74318.1 SMD 3192300 -23.891 -6.53466 -25.3206 0 0 -85.0676 PRESSURE: 3192300 -11177.5 -73.0258 -420.893 -73.0258 -11740.2 211.51 -423.725 215.797 -13426.8 GPRESSURE: 3192300 827.814 -107.725 -210.654 72.0249 942.335 263.461 -460.34 103.859 -1146.68 PRESSAVG: 3192300 761.388 -95.8217 -62.1205 -95.8217 499.726 92.0622 -63.107 96.2579 -1265.84 GPRESSAVG: 3192300 754.885 -99.4726 -70.4443 -89.0669 510.643 102.424 -57.4035 94.5083 -1267.22 ENERGY: 3192300 6403.2709 12250.1508 5021.0301 258.1800 -113340.3898 1122.7563 2.6846 0.0000 35077.8570 -53204.4600 307.3304 -88282.3171 -53018.0919 308.7616 -12114.8397 207.8227 454781.5409 -1.5763 -0.5635 LDB: ============= START OF LOAD BALANCING ============== 74320.5 LDB: TIME 74320.5 LOAD: AVG 1.53352 MAX 1.57661 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25273 LDB: TIME 74320.5 LOAD: AVG 1.53352 MAX 1.57661 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25273 LDB: ============== END OF LOAD BALANCING =============== 74320.5 SMD 3192400 -23.777 -6.69035 -25.1415 0 0 -97.5837 PRESSURE: 3192400 -11767.2 -219.405 152.968 -219.405 -11933 -140.016 174.398 -139.081 -13889.8 GPRESSURE: 3192400 479.13 -9.97536 149.153 -226.422 -88.8306 -135.356 110.49 240.671 -1379.09 PRESSAVG: 3192400 803.962 -21.9914 -4.32224 -21.9914 415.946 96.6676 4.51152 99.1602 -1199.34 GPRESSAVG: 3192400 807.4 -16.6027 -2.82266 -28.9188 405.893 93.111 -3.58958 101.678 -1200.34 ENERGY: 3192400 6462.2526 12192.0507 5029.0993 264.0115 -113024.3485 971.7546 3.6485 0.0000 34936.8781 -53164.6533 306.0952 -88101.5314 -52979.4888 308.5352 -12530.0051 -329.5959 455370.3732 6.8561 4.3167 SMD 3192500 -23.7838 -6.47721 -25.1479 0 0 -97.208 PRESSURE: 3192500 -10896.7 -30.4941 106.94 -30.4941 -11242.1 120.667 130.903 122.161 -13299.9 GPRESSURE: 3192500 1367.76 23.9872 -52.2632 130.469 636.337 103.569 66.6878 242.663 -759.685 PRESSAVG: 3192500 807.96 -120.714 74.4137 -120.714 376.762 11.2671 98.4771 11.469 -1176.51 GPRESSAVG: 3192500 806.065 -111.879 79.9274 -118.234 375.47 1.60953 92.7126 16.5654 -1163.31 ENERGY: 3192500 6339.9480 12286.8789 4967.5065 247.8282 -113484.1424 1402.8288 5.6565 0.0000 34924.4068 -53309.0888 305.9859 -88233.4955 -53129.9027 307.5360 -11812.9023 414.8034 454270.3290 2.7375 6.0744 SMD 3192600 -23.731 -6.50647 -24.9861 0 0 -108.517 PRESSURE: 3192600 -10917.8 -290.812 81.6597 -290.812 -12019.4 -24.9794 94.3113 -23.149 -13546.3 GPRESSURE: 3192600 1253.54 -110.402 8.44718 -210.684 288.904 263.926 -2.71033 -48.0355 -1315.31 PRESSAVG: 3192600 842.217 -116.504 34.2275 -116.504 450.951 87.4949 52.677 87.727 -1279.98 GPRESSAVG: 3192600 851.475 -121.808 34.4504 -104.816 451.196 90.5261 50.7997 84.3171 -1288.38 ENERGY: 3192600 6318.0254 12330.9242 4989.1883 246.2751 -113765.4449 1366.9878 4.2216 0.0000 35256.7347 -53253.0877 308.8976 -88509.8224 -53066.0215 308.1886 -12161.1649 75.7144 454009.3244 4.3944 4.7636 SMD 3192700 -23.4767 -6.44381 -24.6266 0 0 -133.564 PRESSURE: 3192700 -11697.9 62.5237 127.051 62.5237 -11799.1 -32.8508 150.573 -29.2952 -14016.3 GPRESSURE: 3192700 404.74 188.993 76.9109 9.97558 260.681 20.2796 180.802 -114.334 -1581.31 PRESSAVG: 3192700 769.864 -14.8943 -10.0332 -14.8943 415.193 90.3683 8.85417 93.9235 -1236.5 GPRESSAVG: 3192700 763.59 -14.1778 -5.03493 -25.6095 414.415 91.3441 6.00582 82.0649 -1239.56 ENERGY: 3192700 6346.1466 12163.0836 5029.5627 269.1360 -113399.2610 980.4923 5.3359 0.0000 35350.6935 -53254.8105 309.7208 -88605.5040 -53067.9312 308.7526 -12504.4336 -305.2957 455441.2723 -17.1477 -20.5166 SMD 3192800 -23.708 -6.55734 -24.8966 0 0 -114.876 PRESSURE: 3192800 -10987.4 155.814 133.235 155.814 -11841.5 229.133 159.094 231.272 -13264.6 GPRESSURE: 3192800 1079.76 186.415 121.522 179.306 385.82 34.4294 51.0623 50.6703 -1160.84 PRESSAVG: 3192800 812.056 55.7812 59.7705 55.7812 355.459 259.063 87.5292 262.31 -1143.57 GPRESSAVG: 3192800 815.318 63.6251 46.991 53.6353 351.338 248.378 95.0143 271.359 -1144.39 ENERGY: 3192800 6377.9362 12356.9185 5020.6637 240.8475 -113800.5986 1451.2294 6.0661 0.0000 35159.6174 -53187.3199 308.0467 -88346.9373 -53001.0558 308.8713 -12031.1681 101.5804 455461.2462 7.9809 7.4232 SMD 3192900 -23.5911 -6.30351 -24.5615 0 0 -138.229 PRESSURE: 3192900 -11987.5 -206.312 17.0266 -206.312 -12039.2 494.294 44.9522 495.123 -13751 GPRESSURE: 3192900 431.355 69.4839 -94.2836 -115.098 409.972 169.682 -35.4025 179.12 -1665.07 PRESSAVG: 3192900 849.472 -59.0234 -39.1401 -59.0234 448.649 271.209 -13.088 273.296 -1289.67 GPRESSAVG: 3192900 848.976 -67.7788 -32.0009 -40.8553 452.557 272.864 -21.1312 273.207 -1284.38 ENERGY: 3192900 6440.2970 12091.6394 5021.2356 236.9340 -113414.8241 1244.5563 3.7135 0.0000 35219.9869 -53156.4614 308.5756 -88376.4483 -52967.0450 308.8959 -12592.5905 -274.5796 456264.7620 2.8160 5.7186 SMD 3193000 -23.1859 -6.20397 -24.2968 0 0 -156.691 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3193000 -11662.2 -261.928 367.258 -261.928 -11547.3 157.834 383.198 154.378 -13560 GPRESSURE: 3193000 769.633 -42.3251 387.353 -61.6463 605.948 251.216 311.268 263.3 -1127 PRESSAVG: 3193000 798.694 -31.7754 7.06332 -31.7754 485.493 191.524 28.2166 191.161 -1276.58 GPRESSAVG: 3193000 805.041 -36.221 6.69176 -49.4442 479.415 194.872 51.1273 185.601 -1280.09 TIMING: 3193000 CPU: 74292.3, 0.023343/step Wall: 74292.3, 0.023343/step, 18.2011 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3193000 6384.0198 12324.9286 4997.1537 227.5105 -113412.1900 1140.6756 2.6295 0.0000 35143.2911 -53191.9811 307.9037 -88335.2723 -53002.5611 308.7547 -12256.4787 82.8591 455538.6336 2.5354 1.4559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3193000 WRITING COORDINATES TO DCD FILE AT STEP 3193000 WRITING COORDINATES TO RESTART FILE AT STEP 3193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3193000 FINISHED WRITING RESTART VELOCITIES SMD 3193100 -23.4374 -6.1349 -24.7426 0 0 -125.787 PRESSURE: 3193100 -12204.1 -63.8509 458.922 -63.8509 -11945.7 92.5165 462.67 88.3604 -14075.5 GPRESSURE: 3193100 436.428 -168.325 176.807 -40.8136 274.538 46.3352 189.183 -24.5489 -1683.85 PRESSAVG: 3193100 774.297 -114.208 76.3332 -114.208 496.19 163.125 86.1196 158.335 -1170.06 GPRESSAVG: 3193100 766.931 -110.634 75.9531 -106.32 497.732 157.433 66.8654 168.267 -1165.09 ENERGY: 3193100 6461.2673 12249.9707 4982.7566 229.3886 -113481.6132 1201.6175 2.9818 0.0000 35137.2266 -53216.4041 307.8505 -88353.6308 -53033.0144 309.1362 -12741.7900 -324.2943 455828.0070 33.4765 33.1904 SMD 3193200 -23.6903 -6.38095 -24.6303 0 0 -133.656 PRESSURE: 3193200 -10788 -372.037 -119.31 -372.037 -11767.9 212.165 -119.952 216.871 -13157.2 GPRESSURE: 3193200 1255.19 -256.175 102.416 -88.6792 391.139 -53.2459 0.71481 -16.9671 -1279.22 PRESSAVG: 3193200 827.861 -113.497 74.2698 -113.497 387.458 170.809 82.1424 167.601 -1190.32 GPRESSAVG: 3193200 825.619 -121.751 69.2861 -115.466 393.001 182.966 84.3195 156.646 -1200.94 ENERGY: 3193200 6392.8429 12213.7702 5054.7942 249.3983 -113363.8396 1224.0250 2.2595 0.0000 34967.5031 -53259.2464 306.3635 -88226.7495 -53075.4423 308.1924 -11904.3916 122.3702 455102.9755 8.3330 5.8932 SMD 3193300 -23.7042 -6.44827 -24.5638 0 0 -138.346 PRESSURE: 3193300 -11315.9 -695.809 284.478 -695.809 -11815.9 464.917 284.357 473.277 -13732.7 GPRESSURE: 3193300 765.911 -314.603 493.751 -404.794 379.82 59.2679 273.254 430.343 -1622.04 PRESSAVG: 3193300 749.099 -60.9957 3.74685 -60.9957 447.131 136.84 1.5481 144.634 -1260.98 GPRESSAVG: 3193300 749.285 -60.4038 4.74391 -65.807 447.813 135.774 5.76444 151.16 -1257.88 ENERGY: 3193300 6385.0370 12082.5455 5009.1460 245.2685 -113347.1630 1082.4915 2.7311 0.0000 35265.1198 -53274.8237 308.9710 -88539.9435 -53087.4206 308.0198 -12288.1987 -158.7684 455422.7214 -21.5834 -20.2621 SMD 3193400 -23.7166 -6.31133 -24.6665 0 0 -131.28 PRESSURE: 3193400 -11205.2 -172.74 215.813 -172.74 -11354.6 493.56 215.238 504.066 -13125 GPRESSURE: 3193400 944.39 -18.0951 175.47 43.649 684.003 377.659 131.055 383.256 -1011.55 PRESSAVG: 3193400 722.894 -106.02 55.4399 -106.02 575.983 58.6141 55.4276 64.7869 -1283.21 GPRESSAVG: 3193400 724.933 -92.5602 54.1933 -102.29 574.037 57.7399 46.5597 72.8527 -1279.1 ENERGY: 3193400 6346.4378 12244.6601 5006.4976 244.9005 -113431.9141 1087.5889 2.2148 0.0000 35194.5761 -53305.0384 308.3530 -88499.6145 -53118.1674 308.4915 -11894.9556 205.6139 455230.4066 5.2235 6.6247 SMD 3193500 -23.8579 -6.55305 -24.6289 0 0 -133.961 PRESSURE: 3193500 -11837.8 75.248 3.72043 75.248 -11770.9 86.2604 15.4334 85.2875 -12584.2 GPRESSURE: 3193500 506.721 176.579 -51.5031 -0.289855 488.204 -35.0597 -118.718 29.358 -753.936 PRESSAVG: 3193500 795.208 -56.4162 95.9927 -56.4162 323.883 112.562 98.7906 118.112 -1112.72 GPRESSAVG: 3193500 800.77 -67.0064 96.9009 -60.7719 325.825 110.253 101.961 104.198 -1126.31 ENERGY: 3193500 6310.4552 12187.9325 5038.6795 231.9500 -113409.1283 1225.4530 2.8896 0.0000 35118.4723 -53293.2961 307.6862 -88411.7684 -53107.6861 307.9325 -12064.3325 80.3298 456065.2969 2.1232 0.0938 SMD 3193600 -24.316 -6.33261 -25.2005 0 0 -94.3198 PRESSURE: 3193600 -11785.6 -165.05 -237.538 -165.05 -12070.9 -258.136 -215.908 -264.453 -13776.8 GPRESSURE: 3193600 401.66 81.6188 -143.539 -174.308 242.274 -237.687 -42.8577 -16.1995 -1568.74 PRESSAVG: 3193600 652.087 -20.4825 -61.5856 -20.4825 538.948 20.8388 -42.9826 17.7636 -1245.61 GPRESSAVG: 3193600 649.235 -8.439 -55.2992 -18.7635 542.818 22.9716 -48.227 36.2929 -1247.8 ENERGY: 3193600 6412.2001 12308.0021 5053.2431 244.4346 -113336.8389 1026.7457 1.6501 0.0000 35159.8329 -53130.7303 308.0486 -88290.5632 -52944.1506 308.1025 -12544.4209 -308.2700 457420.0601 -18.1914 -18.5832 SMD 3193700 -24.466 -6.35596 -24.9417 0 0 -112.367 PRESSURE: 3193700 -11768.6 51.9368 115.007 51.9368 -11563.8 -116.028 136.116 -114.879 -13575.6 GPRESSURE: 3193700 387.944 142.225 95.6564 87.1632 376.708 -130.188 226.505 -52.9967 -1487.16 PRESSAVG: 3193700 789.464 24.6649 -32.4442 24.6649 534.528 25.8567 -12.922 22.2487 -1277.76 GPRESSAVG: 3193700 788.547 10.7461 -39.6034 24.663 535.545 26.159 2.14153 15.04 -1265.38 ENERGY: 3193700 6415.7324 12242.1571 5020.3795 248.9663 -113602.7371 1340.5415 0.8616 0.0000 35213.5255 -53120.5732 308.5190 -88334.0987 -52935.0861 309.7873 -12302.6647 -240.8359 456796.6822 15.4101 19.5694 SMD 3193800 -23.7822 -6.19683 -24.8427 0 0 -119.315 PRESSURE: 3193800 -11293.5 -3.15183 -21.1566 -3.15183 -11803.6 -128.642 -12.7051 -117.152 -13163.3 GPRESSURE: 3193800 785.744 -8.87253 -62.0242 -18.6894 279.11 -197.441 -189.514 33.3085 -1202 PRESSAVG: 3193800 689.695 -81.476 -40.8966 -81.476 462.366 43.2656 -21.6067 50.3484 -1223.63 GPRESSAVG: 3193800 684.029 -84.5838 -44.8046 -81.6095 460.341 36.751 -26.6416 39.8381 -1227.51 ENERGY: 3193800 6338.4759 12163.8399 5002.5756 242.9448 -113471.7347 1204.2460 1.0622 0.0000 35466.4878 -53052.1024 310.7353 -88518.5903 -52858.6034 308.6450 -12086.7910 -45.7168 456288.8744 -23.8565 -27.7122 SMD 3193900 -23.9313 -6.29939 -24.6299 0 0 -134.167 PRESSURE: 3193900 -11016.9 -79.7661 123.275 -79.7661 -11515.2 -105.869 133.705 -102.108 -13504.2 GPRESSURE: 3193900 1012.73 -195.785 -79.7594 21.2793 712.811 -30.2799 85.8116 82.2354 -1103.2 PRESSAVG: 3193900 834.218 -41.9688 13.7515 -41.9688 406.029 -67.1295 18.1896 -58.5762 -1197.27 GPRESSAVG: 3193900 834.843 -35.7176 11.8778 -41.2098 401.895 -67.1762 7.28722 -57.2639 -1186.96 ENERGY: 3193900 6350.2346 12279.1036 4999.6785 230.5246 -113560.3850 1350.4049 0.6744 0.0000 35222.7512 -53127.0133 308.5998 -88349.7645 -52939.6141 308.5141 -12012.1128 207.4445 456375.5937 14.3276 16.5925 SMD 3194000 -23.886 -6.17515 -24.7563 0 0 -125.456 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3194000 -11587.5 3.44355 -329.286 3.44355 -11501.4 257.03 -312.36 251.642 -13284.7 GPRESSURE: 3194000 473.957 -187.972 -398.638 -130.515 546.512 292.337 -129.017 377.096 -1347.06 PRESSAVG: 3194000 832.6 -87.2544 -84.7945 -87.2544 514.705 61.5396 -69.4008 61.8272 -1339.07 GPRESSAVG: 3194000 838.041 -79.1249 -90.4169 -98.0748 508.827 72.2757 -58.582 64.4109 -1352.15 TIMING: 3194000 CPU: 74315.8, 0.0234232/step Wall: 74315.8, 0.0234232/step, 18.2571 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3194000 6315.0446 12149.5917 4945.3527 264.7491 -112986.8297 1026.4501 1.0029 0.0000 35173.9891 -53110.6496 308.1726 -88284.6388 -52923.9385 307.9768 -12124.5171 -108.8624 457789.5246 2.7458 -1.7597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3194000 WRITING COORDINATES TO DCD FILE AT STEP 3194000 WRITING COORDINATES TO RESTART FILE AT STEP 3194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3194000 FINISHED WRITING RESTART VELOCITIES SMD 3194100 -24.0438 -6.27382 -25.026 0 0 -106.79 PRESSURE: 3194100 -11089 162.543 -44.8744 162.543 -11593.8 39.8998 -30.151 31.0008 -13333.5 GPRESSURE: 3194100 957.188 -168.164 -143.821 -175.42 543.481 62.337 -217.353 10.473 -1121.42 PRESSAVG: 3194100 754.303 -104.496 -93.6049 -104.496 452.737 129.861 -76.7846 123.133 -1210.45 GPRESSAVG: 3194100 751.093 -108.262 -79.4814 -90.6826 461.061 128.687 -78.5316 109.73 -1209.63 ENERGY: 3194100 6542.9272 12230.5810 5020.0806 241.0078 -113454.6518 1255.3691 0.9518 0.0000 35135.7552 -53027.9791 307.8376 -88163.7344 -52847.6298 308.0593 -12005.4671 126.4174 457893.8799 -1.1373 0.8418 SMD 3194200 -24.1958 -6.79437 -25.1146 0 0 -100.7 PRESSURE: 3194200 -11755.2 -324.499 26.4305 -324.499 -11773 0.339251 40.7089 -7.14767 -13855.5 GPRESSURE: 3194200 360.01 -150.567 -20.1172 -315.362 178.524 -44.0072 -116.909 -105.748 -1838.46 PRESSAVG: 3194200 856.47 -8.56681 -110.512 -8.56681 341.469 -26.2424 -97.581 -31.8825 -1167.48 GPRESSAVG: 3194200 849.608 -9.41523 -102.454 -22.8281 350.891 -29.9841 -100.087 -23.0913 -1157.81 ENERGY: 3194200 6439.9969 12123.4998 4971.4487 247.6077 -113326.1125 1174.7452 1.2105 0.0000 35279.2797 -53088.3240 309.0951 -88367.6037 -52902.2474 309.5841 -12461.2461 -433.3085 457750.6375 10.1535 14.2295 SMD 3194300 -24.2271 -6.63753 -24.9135 0 0 -114.743 PRESSURE: 3194300 -10937.8 24.7903 -334.155 24.7903 -11659.2 224.101 -319.24 203.95 -12770.3 GPRESSURE: 3194300 1151.67 20.812 -200.549 244.071 502.054 62.857 -108.616 19.031 -844.721 PRESSAVG: 3194300 709.232 -57.6235 -27.3956 -57.6235 375.152 86.1442 -12.6524 71.977 -1254.4 GPRESSAVG: 3194300 717.084 -62.5737 -30.5386 -42.6405 365.78 73.4764 -14.968 75.8348 -1251.02 ENERGY: 3194300 6402.1460 12301.7918 4989.8919 243.3128 -113664.2038 1301.1395 2.1259 0.0000 35316.2036 -53107.5924 309.4186 -88423.7960 -52920.7658 309.4293 -11789.1043 269.6666 455813.0131 -56.6722 -56.0507 SMD 3194400 -24.5797 -6.45779 -24.7776 0 0 -124.258 PRESSURE: 3194400 -11461.9 9.39207 -66.52 9.39207 -11402.1 324.731 -46.4116 308.914 -12816.1 GPRESSURE: 3194400 1070.07 -9.82184 -4.17562 126.327 690.662 75.7418 38.8669 57.5939 -651.52 PRESSAVG: 3194400 802.394 -53.0928 -34.9074 -53.0928 379.786 60.334 -18.9466 43.5421 -1102.05 GPRESSAVG: 3194400 803.475 -48.2011 -42.6534 -58.871 385.711 70.1251 -14.2902 47.7124 -1106.2 ENERGY: 3194400 6374.1438 12056.0764 5049.3450 254.1990 -113454.1803 1104.0548 3.2365 0.0000 35490.8187 -53122.3061 310.9485 -88613.1248 -52929.3093 309.3142 -11893.3711 369.7377 455724.3427 26.7089 27.6610 SMD 3194500 -24.4207 -6.30539 -25.0299 0 0 -106.793 PRESSURE: 3194500 -12055.3 -107.895 16.643 -107.895 -11682.1 137.295 30.0504 116.037 -13772.3 GPRESSURE: 3194500 253.324 -153.589 -33.9171 -134.201 388.772 -59.0482 -66.6124 96.8101 -1481.56 PRESSAVG: 3194500 714.73 2.20781 -104.837 2.20781 387.714 36.8452 -90.9726 17.6674 -1112.12 GPRESSAVG: 3194500 716.274 3.78979 -95.606 -4.05843 383.818 38.1126 -101.086 9.98399 -1105.42 ENERGY: 3194500 6441.9085 12233.8378 4989.6360 257.4496 -113291.6003 1044.5286 3.0569 0.0000 35211.7322 -53109.4507 308.5033 -88321.1829 -52921.6511 308.6447 -12503.2502 -279.8205 457479.8994 -3.2246 -1.7774 SMD 3194600 -23.9435 -6.63527 -25.0445 0 0 -105.849 PRESSURE: 3194600 -11999.6 -119.105 284.357 -119.105 -11610.5 500.244 302.463 480.725 -13010.3 GPRESSURE: 3194600 752.086 -19.5174 283.103 -197.162 385.739 339.605 200.09 173.257 -881.556 PRESSAVG: 3194600 689.469 -8.29807 -18.9742 -8.29807 507.041 109.103 -6.70963 86.42 -1098.91 GPRESSAVG: 3194600 680.228 -17.6062 -33.0635 2.6132 504.488 105.5 -0.777821 98.9899 -1106.35 ENERGY: 3194600 6366.1282 12300.4681 5014.5763 242.2979 -113190.8179 1042.9471 2.0631 0.0000 35102.9378 -53119.3994 307.5501 -88222.3372 -52930.5017 308.2633 -12206.7648 85.4231 457335.4810 32.5344 26.1236 SMD 3194700 -23.6516 -6.5575 -25.0526 0 0 -105.357 PRESSURE: 3194700 -12520.6 11.1991 -102.874 11.1991 -11927.1 424.088 -84.6564 407.693 -13829.2 GPRESSURE: 3194700 148.104 199.845 -83.3182 222.883 98.9346 159.492 -255.11 240.029 -1498.03 PRESSAVG: 3194700 729.184 18.7045 -21.4503 18.7045 365.616 176.454 -6.72992 158.343 -1095.65 GPRESSAVG: 3194700 727.857 14.9075 -19.3345 22.9861 366.916 175.488 -2.43922 153.378 -1098.14 ENERGY: 3194700 6438.5678 12343.7130 5049.8700 256.0846 -113347.6154 1195.0305 2.0057 0.0000 34873.5876 -53188.7562 305.5407 -88062.3438 -53006.1084 308.1419 -12758.9683 -416.9982 457137.1185 -0.2823 -1.1233 SMD 3194800 -23.814 -6.40484 -25.0402 0 0 -106.292 PRESSURE: 3194800 -10571.9 -107.477 -166.76 -107.477 -11054 282.41 -159.492 265.465 -13142.6 GPRESSURE: 3194800 1836.45 -17.7348 15.3377 -119.66 990.955 94.5934 -110.428 164.152 -602.42 PRESSAVG: 3194800 651.543 1.59267 -65.4226 1.59267 488.894 83.9558 -51.2522 66.5687 -1211.13 GPRESSAVG: 3194800 652.986 15.4649 -62.697 -6.50162 480.151 92.6612 -51.935 67.1907 -1203.74 ENERGY: 3194800 6432.4527 12201.0777 5048.7542 243.7343 -113681.8911 1600.5670 2.1653 0.0000 35016.5057 -53136.6342 306.7928 -88153.1399 -52955.2749 308.1999 -11589.5174 741.6617 456559.4311 -23.5644 -23.5326 SMD 3194900 -23.5858 -6.14497 -24.8088 0 0 -122.432 PRESSURE: 3194900 -11261.1 -166.038 145.494 -166.038 -11889.1 36.794 146.162 35.2962 -13456.6 GPRESSURE: 3194900 836.65 58.5105 89.1524 -92.1213 335.233 64.5164 -108.751 90.2131 -1078.97 PRESSAVG: 3194900 790.932 -40.2128 53.6636 -40.2128 435.813 45.4581 57.0294 37.0811 -1142.4 GPRESSAVG: 3194900 795.183 -44.7845 53.9229 -41.8145 435.33 45.9527 47.4675 32.3942 -1146.65 ENERGY: 3194900 6434.9624 12137.0301 5017.5329 224.9184 -113511.5954 1304.1926 0.7602 0.0000 35168.9997 -53223.1991 308.1289 -88392.1988 -53040.4276 308.0757 -12202.2484 30.9704 456651.7404 28.1156 27.9544 SMD 3195000 -23.1548 -6.02225 -24.7459 0 0 -126.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3195000 -11377.3 -375.678 207.912 -375.678 -11806 -128.514 204.462 -132.988 -13469.3 GPRESSURE: 3195000 722.373 -279.898 127.621 -254.912 367.627 34.4504 162.546 -21.1023 -1053.37 PRESSAVG: 3195000 746.946 -65.8952 -69.8475 -65.8952 412.179 122.567 -74.5126 118.228 -1203.65 GPRESSAVG: 3195000 745.186 -72.6674 -63.3563 -59.242 419.718 112.602 -71.8094 122.888 -1206.59 TIMING: 3195000 CPU: 74339.3, 0.0235004/step Wall: 74339.3, 0.0235004/step, 18.3107 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3195000 6438.3999 12201.1201 4996.3232 247.3565 -113202.7199 1122.4029 1.3750 0.0000 34949.2596 -53246.4828 306.2037 -88195.7423 -53062.9096 307.8332 -12217.5447 12.2110 455913.0158 -14.8405 -13.8960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3195000 WRITING COORDINATES TO DCD FILE AT STEP 3195000 WRITING COORDINATES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART VELOCITIES SMD 3195100 -23.1297 -5.84439 -23.9771 0 0 -180.358 PRESSURE: 3195100 -11516.5 -342.554 -294.842 -342.554 -11508.7 -251.584 -295.43 -257.067 -13693.2 GPRESSURE: 3195100 788.025 -214.923 -318.264 -97.8991 681.769 -279.358 -217.21 -69.6171 -1329.1 PRESSAVG: 3195100 685.673 -124.793 -3.97775 -124.793 466.472 -5.58715 -7.57483 -8.39158 -1099.06 GPRESSAVG: 3195100 685.328 -125.519 -16.6755 -128.747 466.481 0.303542 4.23669 -9.67408 -1099.74 ENERGY: 3195100 6448.5321 12193.0753 5050.0008 246.9135 -113546.2056 1192.3525 1.6703 0.0000 35132.2722 -53281.3888 307.8071 -88413.6611 -53101.3129 307.7843 -12239.4452 46.8984 455790.4457 17.6951 17.3553 SMD 3195200 -23.3665 -6.14846 -24.6992 0 0 -130.261 PRESSURE: 3195200 -12008.8 -124.855 91.6505 -124.855 -11521.7 -89.0867 94.8783 -90.9413 -13113.3 GPRESSURE: 3195200 170.497 -73.4944 -38.7318 -24.6649 574.08 -37.7131 53.2435 58.1921 -1310.33 PRESSAVG: 3195200 737.966 -88.7787 -131.277 -88.7787 537.217 56.7376 -126.76 52.5681 -1245.82 GPRESSAVG: 3195200 740.948 -85.5249 -112.793 -93.2604 527.05 60.2742 -132.162 45.4224 -1250.78 ENERGY: 3195200 6470.1036 12247.5474 5028.0790 283.2032 -113397.4941 1152.7490 3.5537 0.0000 34953.3691 -53258.8892 306.2397 -88212.2583 -53074.5125 308.1384 -12214.6258 -188.5854 455792.4286 9.7876 5.7401 SMD 3195300 -23.2959 -6.55842 -25.3064 0 0 -88.1377 PRESSURE: 3195300 -10853.6 -161.48 28.6552 -161.48 -11272.6 -124.832 26.9753 -140.33 -12781.9 GPRESSURE: 3195300 1343.41 121.781 171.971 -265.302 833.77 -99.0579 149.155 15.9236 -820.058 PRESSAVG: 3195300 780.826 -50.9458 -31.8405 -50.9458 452.817 9.94987 -29.4097 4.96797 -1159.81 GPRESSAVG: 3195300 780.452 -55.3789 -37.7558 -41.1216 463.656 6 -40.6236 4.94075 -1155.1 ENERGY: 3195300 6377.0282 12117.1143 5038.4113 246.7339 -113755.8986 1372.1315 2.8301 0.0000 35424.8672 -53176.7821 310.3707 -88601.6492 -52988.3601 308.0131 -11636.0371 452.3755 455337.3269 24.6109 29.6706 SMD 3195400 -23.1045 -6.32927 -25.0731 0 0 -104.423 PRESSURE: 3195400 -11299.9 -228.795 -138.198 -228.795 -11692.5 216.302 -137.521 195.251 -12792.5 GPRESSURE: 3195400 1022.66 -309.229 49.258 -374.224 343.427 278.749 -63.5057 215.988 -808.193 PRESSAVG: 3195400 832.638 -27.916 -9.849 -27.916 450.168 63.7037 -9.00237 45.8207 -1253.57 GPRESSAVG: 3195400 837.128 -20.9328 -14.6713 -23.9323 449.289 54.9623 1.65084 51.414 -1247.65 ENERGY: 3195400 6340.0320 12183.5485 5057.5391 256.3095 -113431.7395 1146.0221 2.4503 0.0000 35298.8563 -53146.9817 309.2666 -88445.8380 -52954.7210 308.6092 -11928.2832 185.9654 455644.7138 9.7446 12.9211 SMD 3195500 -22.8102 -6.13994 -24.8516 0 0 -119.876 PRESSURE: 3195500 -11601.1 -121.968 342.648 -121.968 -11794.5 37.3349 351.201 12.7098 -13291.6 GPRESSURE: 3195500 977.067 -63.0012 436.749 -199.86 377.105 75.1021 256.509 126.921 -1428.23 PRESSAVG: 3195500 959.247 -18.3477 35.1954 -18.3477 282.028 -72.7315 39.5846 -96.2971 -1276.83 GPRESSAVG: 3195500 957.038 -22.3672 26.2075 -18.1975 285.54 -66.162 40.9165 -88.1193 -1281.42 ENERGY: 3195500 6400.4576 12271.0749 5078.0331 251.0131 -113384.3802 1038.1524 2.7853 0.0000 35269.7509 -53073.1129 309.0116 -88342.8638 -52892.1538 308.9432 -12229.0595 -24.6870 456067.3264 -11.8518 -12.9459 SMD 3195600 -23.1152 -6.25474 -24.7134 0 0 -129.552 PRESSURE: 3195600 -12077.7 187.287 -182.153 187.287 -12013.9 64.6996 -185.326 45.0153 -13260.5 GPRESSURE: 3195600 661.48 -21.2218 91.3114 -24.5959 280.714 135.868 135.784 37.5017 -1258.6 PRESSAVG: 3195600 746.321 -71.2975 26.3392 -71.2975 466.26 51.9885 32.6237 34.2212 -1089.52 GPRESSAVG: 3195600 746.803 -64.5583 32.992 -89.4442 463.476 53.7103 37.5029 10.9996 -1087.05 ENERGY: 3195600 6428.9810 12205.4785 5066.8903 270.9629 -113284.1798 1111.0400 3.0726 0.0000 35052.1467 -53145.6079 307.1051 -88197.7545 -52965.6853 308.2173 -12450.7234 -105.4675 455993.8224 41.0189 41.0764 SMD 3195700 -23.273 -6.29415 -25.0235 0 0 -108.076 PRESSURE: 3195700 -11883.8 -126.93 -265.324 -126.93 -11825.6 169.369 -275.57 146.672 -13227.1 GPRESSURE: 3195700 455.885 -0.618308 -105.222 34.6402 400.81 284.304 -263.146 172.598 -1040.73 PRESSAVG: 3195700 796.89 -48.2279 -219.462 -48.2279 300.305 21.1058 -224.954 2.6071 -1125.95 GPRESSAVG: 3195700 791.899 -38.6141 -222.455 -34.3127 300.564 22.6152 -230.016 12.1608 -1133.18 ENERGY: 3195700 6386.6081 12164.9868 5086.9268 268.4507 -113241.9428 1152.7485 2.5201 0.0000 34965.8716 -53213.8301 306.3492 -88179.7017 -53028.4259 307.5429 -12312.1782 -61.3435 456401.3016 -9.5852 -13.5726 SMD 3195800 -23.5562 -6.49812 -25.3754 0 0 -83.6922 PRESSURE: 3195800 -11074 -278.992 6.04546 -278.992 -11864.9 194.938 -1.19221 170.142 -13128.3 GPRESSURE: 3195800 1298.2 -215.97 -48.6388 54.163 648.363 189.273 -21.5839 131.534 -944.962 PRESSAVG: 3195800 846.079 -82.258 -47.4259 -82.258 294.861 20.7911 -58.1792 -1.86208 -1147.23 GPRESSAVG: 3195800 841.929 -95.7052 -49.4381 -82.3781 293.216 18.0424 -66.1958 4.04973 -1151.88 ENERGY: 3195800 6371.3070 12147.7969 5012.0042 255.3094 -113515.2318 1359.7551 2.9326 0.0000 35199.3822 -53166.7444 308.3951 -88366.1266 -52987.3587 307.8623 -12022.4222 333.8656 455614.9407 -2.0977 -5.5784 SMD 3195900 -23.9076 -6.55625 -25.2136 0 0 -95.0065 PRESSURE: 3195900 -11614.5 -928.819 123.585 -928.819 -11916.6 284.172 117.997 262.56 -13424.8 GPRESSURE: 3195900 403.42 -520.433 34.5357 -584.277 220.03 302.646 15.9128 283.506 -1469.56 PRESSAVG: 3195900 703.912 -140.129 -45.6822 -140.129 414.015 46.9294 -57.0688 21.206 -1083.18 GPRESSAVG: 3195900 710.602 -138.405 -41.7983 -140.505 411.764 55.8611 -49.9364 11.983 -1076.74 ENERGY: 3195900 6443.8291 12303.8161 5011.3751 247.9979 -113204.9119 908.1655 3.5146 0.0000 35150.4025 -53135.8111 307.9660 -88286.2136 -52943.5908 308.7254 -12318.6244 -282.0356 455903.1602 11.5812 15.2103 SMD 3196000 -23.7128 -6.41397 -25.1259 0 0 -101.172 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3196000 -11893.4 -502.21 -100.772 -502.21 -11440 -178.333 -98.5371 -207.325 -13717.6 GPRESSURE: 3196000 310.49 -275.988 -67.2092 -201.004 245.108 -92.4122 -122.714 94.0196 -1867.38 PRESSAVG: 3196000 711.254 -195.343 -73.493 -195.343 595.184 55.0165 -73.8553 30.8198 -1230.05 GPRESSAVG: 3196000 705.018 -196.875 -72.2175 -196.667 601.199 53.4895 -71.6774 34.2711 -1227.64 TIMING: 3196000 CPU: 74362.7, 0.0234156/step Wall: 74362.7, 0.0234156/step, 18.2381 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3196000 6393.9931 12264.3356 5000.7509 248.8986 -113120.8817 986.3798 3.3020 0.0000 35105.4164 -53117.8052 307.5718 -88223.2216 -52927.6227 308.7251 -12350.3371 -437.2618 457145.3541 25.4621 26.1939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3196000 WRITING COORDINATES TO DCD FILE AT STEP 3196000 WRITING COORDINATES TO RESTART FILE AT STEP 3196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3196000 FINISHED WRITING RESTART VELOCITIES SMD 3196100 -24.0007 -6.23026 -25.1738 0 0 -97.9068 PRESSURE: 3196100 -11065.6 -550.282 76.9877 -550.282 -11327.4 86.6704 82.1313 66.8966 -12615.7 GPRESSURE: 3196100 936.555 -314.467 -100.801 -250.398 975.489 69.611 8.9828 127.008 -605.979 PRESSAVG: 3196100 715.64 -180.965 -109.09 -180.965 511.146 91.3846 -106.41 66.4648 -1170.47 GPRESSAVG: 3196100 725.219 -179.131 -109.762 -175.211 512.443 87.1788 -111.01 72.5105 -1179.41 ENERGY: 3196100 6271.3337 12202.7764 5031.2102 243.5265 -113483.2334 1440.2472 3.2739 0.0000 35253.7404 -53037.1251 308.8713 -88290.8654 -52852.9599 309.2861 -11669.5324 435.3549 455787.0520 18.7709 19.4179 SMD 3196200 -24.0346 -6.5096 -25.3755 0 0 -83.9633 PRESSURE: 3196200 -10770.3 -363.687 -374.39 -363.687 -12166.1 -17.5723 -363.021 -30.0079 -13261.1 GPRESSURE: 3196200 1346.56 -98.5699 -259.635 -63.5351 188.02 92.5681 -370.036 158.756 -831.864 PRESSAVG: 3196200 675.891 -223.272 -88.5832 -223.272 493.945 131.538 -81.0531 118.873 -1257.05 GPRESSAVG: 3196200 675.136 -222.669 -77.8724 -231.226 493.956 124.948 -90.6387 109.044 -1245.08 ENERGY: 3196200 6467.4045 12183.2411 5019.7748 236.2389 -113331.1231 1227.4360 2.5048 0.0000 35246.9074 -52947.6155 308.8115 -88194.5229 -52763.0269 309.4998 -12065.8360 234.2384 455924.1294 -29.0701 -25.3305 LDB: ============= START OF LOAD BALANCING ============== 74411.8 LDB: ============== END OF LOAD BALANCING =============== 74411.8 SMD 3196300 -23.7357 -6.62137 -25.1903 0 0 -96.9017 PRESSURE: 3196300 -11253.1 -407.074 33.474 -407.074 -12671.3 -238.84 35.1009 -254.004 -13957.2 GPRESSURE: 3196300 866.716 -248.343 124.733 -105.797 -227.628 89.6224 59.362 -92.7293 -1691.51 PRESSAVG: 3196300 805.765 -94.1975 11.7539 -94.1975 385.284 18.5181 17.4193 3.10302 -1128.58 GPRESSAVG: 3196300 799.416 -92.4878 -2.64917 -96.3327 384.649 29.7554 26.1015 1.38787 -1135.07 ENERGY: 3196300 6386.4032 12341.2758 5016.7579 217.0183 -113359.4674 1015.8372 3.6298 0.0000 35361.4965 -53017.0487 309.8154 -88378.5453 -52825.5095 309.7035 -12627.1842 -350.8065 455973.0148 20.8231 16.3329 LDB: ============= START OF LOAD BALANCING ============== 74414.1 LDB: TIME 74414.1 LOAD: AVG 1.54811 MAX 1.60807 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26489 LDB: TIME 74414.1 LOAD: AVG 1.54811 MAX 1.60807 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26489 LDB: ============== END OF LOAD BALANCING =============== 74414.1 SMD 3196400 -23.6154 -6.27942 -24.9641 0 0 -112.691 PRESSURE: 3196400 -11636.6 -432.794 -155.317 -432.794 -12550.8 97.2511 -162.49 77.9905 -13552.6 GPRESSURE: 3196400 407.127 -242.572 -94.0781 -184.129 -46.1612 270.602 -69.9196 -24.5481 -1466.44 PRESSAVG: 3196400 678.934 -117.376 35.6721 -117.376 410.113 103.134 32.8461 84.8897 -1062.72 GPRESSAVG: 3196400 677.594 -127.952 40.071 -119.309 400.416 99.5266 38.4756 91.6933 -1060.61 ENERGY: 3196400 6479.1474 12249.8478 4999.3031 244.7731 -112934.8873 919.6675 2.4283 0.0000 35003.4602 -53036.2599 306.6785 -88039.7201 -52850.1432 309.1992 -12580.0020 -368.4897 456536.5553 8.7750 5.8003 SMD 3196500 -23.4803 -6.21179 -24.6355 0 0 -135.588 PRESSURE: 3196500 -11028.9 153.117 197.475 153.117 -11190.3 179.633 174.935 161.543 -13234.4 GPRESSURE: 3196500 1161.56 91.081 54.8644 248.319 723.898 138.112 54.9018 -3.24139 -815.241 PRESSAVG: 3196500 853.051 -40.393 64.0541 -40.393 431.627 99.5616 43.5226 78.9083 -1267.06 GPRESSAVG: 3196500 854.631 -37.8456 54.6363 -36.3256 433.816 104.597 37.2415 70.2572 -1269.47 ENERGY: 3196500 6497.4754 12289.0308 5017.6396 254.2142 -113486.6317 1257.4886 3.5167 0.0000 35122.5381 -53044.7283 307.7218 -88167.2664 -52868.0841 309.2142 -11817.8249 356.7399 455292.7491 5.8734 6.3248 SMD 3196600 -23.4022 -6.17298 -24.5952 0 0 -138.46 PRESSURE: 3196600 -11230.3 532.003 337.361 532.003 -11067 175.807 320.279 157.161 -13403.6 GPRESSURE: 3196600 800.044 335.815 162.606 444.019 493.095 147.778 277.223 64.1213 -1677.88 PRESSAVG: 3196600 745.066 -24.6031 58.69 -24.6031 532.143 122.678 41.0035 104.545 -1322.92 GPRESSAVG: 3196600 747.511 -24.9501 59.9675 -19.7428 532.2 113.191 42.4821 106.716 -1321.04 ENERGY: 3196600 6336.0880 12329.3395 4996.3014 242.8304 -113169.8727 1074.4576 2.7619 0.0000 35076.3151 -53111.7788 307.3169 -88188.0939 -52928.3529 309.3763 -11900.2792 -128.2457 455604.3695 -15.2382 -13.7761 SMD 3196700 -23.6372 -6.0532 -24.9021 0 0 -117.205 PRESSURE: 3196700 -11110.4 223.392 134.624 223.392 -11530.6 -64.6544 118.85 -85.5295 -13131 GPRESSURE: 3196700 1094.37 37.2207 -24.2201 40.3678 560.185 -71.3975 -14.6199 -37.7794 -1273.74 PRESSAVG: 3196700 827.479 21.4274 43.9984 21.4274 358.445 73.2064 26.2636 56.5332 -1196.75 GPRESSAVG: 3196700 824.427 22.5142 44.4891 21.3818 370.749 85.3613 29.5145 58.1717 -1195.27 ENERGY: 3196700 6320.5021 12185.1525 4987.3148 253.8158 -113306.0233 1090.6613 3.4010 0.0000 35447.6035 -53017.5724 310.5699 -88465.1759 -52826.2943 308.5420 -11923.9940 126.9377 455362.9450 -3.6090 -0.0302 SMD 3196800 -24.0143 -6.304 -25.4087 0 0 -82.0727 PRESSURE: 3196800 -11192 207.746 210.398 207.746 -11761.2 -346.813 193.61 -364.049 -13596.8 GPRESSURE: 3196800 1075.38 1.43929 145.134 191.562 562.791 -265.087 -31.1044 -346.594 -1110.26 PRESSAVG: 3196800 889.817 46.1025 16.2683 46.1025 504.424 58.4809 -1.15643 40.1328 -1372.38 GPRESSAVG: 3196800 892.385 42.3274 25.8051 49.2763 507.88 55.9461 -7.27124 44.2629 -1371.07 ENERGY: 3196800 6444.6934 12247.1771 5007.4700 261.7322 -113530.5616 1392.1895 3.9376 0.0000 35110.3349 -53063.0269 307.6149 -88173.3618 -52878.7904 308.8543 -12183.3322 175.9722 456383.9280 7.2874 9.7312 SMD 3196900 -24.075 -6.08759 -24.9375 0 0 -114.886 PRESSURE: 3196900 -11814.3 -96.5354 270.993 -96.5354 -11955 -131.207 270.537 -157.683 -13687.1 GPRESSURE: 3196900 628.202 -217.934 160.83 -36.6227 493.454 75.0698 228.673 -219.829 -1337.56 PRESSAVG: 3196900 723.457 9.14571 122.325 9.14571 524.803 30.5969 114.852 6.94439 -1237.34 GPRESSAVG: 3196900 719.539 14.8684 113.161 -11.195 516.216 28.745 121.426 9.82315 -1231.57 ENERGY: 3196900 6374.9908 12139.9180 4990.8955 244.6041 -113092.0694 1033.2771 2.1807 0.0000 35281.7120 -53024.4911 309.1164 -88306.2031 -52831.1461 308.9689 -12485.4283 -71.9682 456820.0735 3.6405 1.3948 SMD 3197000 -23.8811 -6.26405 -25.4168 0 0 -81.6533 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3197000 -10846.7 -373.702 201.487 -373.702 -11186.4 -117.476 200.231 -139.246 -13091.9 GPRESSURE: 3197000 1259.83 -148.787 105.151 -290.229 923.767 96.1884 140.823 -46.9607 -744.32 PRESSAVG: 3197000 829.745 -70.3922 30.286 -70.3922 513.549 60.8751 29.0001 35.5377 -1300.19 GPRESSAVG: 3197000 836.948 -63.532 47.2157 -58.9803 504.791 60.7027 27.9827 25.4759 -1308.99 TIMING: 3197000 CPU: 74386.1, 0.0234014/step Wall: 74386.1, 0.0234014/step, 18.2206 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3197000 6338.9873 12137.9370 5007.2937 237.0765 -113695.9829 1468.3275 3.7448 0.0000 35476.3680 -53026.2481 310.8219 -88502.6161 -52834.9169 309.2178 -11708.3110 479.7579 456113.3407 14.3680 10.9165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3197000 WRITING COORDINATES TO DCD FILE AT STEP 3197000 WRITING COORDINATES TO RESTART FILE AT STEP 3197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3197000 FINISHED WRITING RESTART VELOCITIES SMD 3197100 -23.6942 -6.2618 -25.3958 0 0 -83.1807 PRESSURE: 3197100 -11171.6 -305.605 -348.622 -305.605 -12005.6 -615.471 -348.103 -625.069 -13450.6 GPRESSURE: 3197100 992.069 -195.083 -96.6353 -173.264 120.882 -251.475 -194.168 -414.8 -1264.87 PRESSAVG: 3197100 676.373 -102.603 48.592 -102.603 443.647 63.9488 49.7497 47.3016 -1253.19 GPRESSAVG: 3197100 674.463 -98.1684 36.482 -108.913 448.24 62.263 39.5833 49.9414 -1245.75 ENERGY: 3197100 6361.7316 12360.6710 4985.7672 222.7587 -113837.9131 1645.2419 4.4753 0.0000 35167.3124 -53089.9550 308.1141 -88257.2674 -52904.9212 309.2785 -12209.2519 -50.6404 456100.8870 -44.3911 -41.0158 SMD 3197200 -23.7936 -6.26767 -25.4398 0 0 -80.19 PRESSURE: 3197200 -11446.4 -252.179 -470.503 -252.179 -11657.9 -250.542 -468.92 -263.657 -13509.7 GPRESSURE: 3197200 643.787 -62.1169 -136.419 8.17351 352.076 13.0822 -149.337 45.0202 -1585.81 PRESSAVG: 3197200 788.11 -151.72 -130.721 -151.72 385.741 15.0391 -133.568 5.26575 -1119.17 GPRESSAVG: 3197200 795.847 -155.619 -123.427 -150.609 383.465 21.1442 -131.37 5.72398 -1124.01 ENERGY: 3197200 6440.5015 12124.3418 4980.9126 245.0615 -113450.3002 1319.1784 3.1111 0.0000 35154.5486 -53182.6447 308.0023 -88337.1933 -53000.5868 308.6495 -12204.6485 -196.6482 456232.2592 18.2274 18.4347 SMD 3197300 -23.8571 -6.37705 -25.5292 0 0 -74.0524 PRESSURE: 3197300 -11865.6 -50.7461 -74.0557 -50.7461 -11763.9 321.32 -74.8981 302.271 -13667.3 GPRESSURE: 3197300 620.326 1.34412 -6.72333 88.3369 231.514 372.798 142.824 255.311 -1482.87 PRESSAVG: 3197300 795.862 -135.014 -110.572 -135.014 368.229 -0.813143 -110.075 -18.1114 -1086.67 GPRESSAVG: 3197300 790.933 -128.635 -113.051 -135.776 374.363 -11.3759 -103.394 -17.2264 -1087.64 ENERGY: 3197300 6445.7265 12195.0254 5021.3469 233.5435 -113392.8456 1240.1267 2.4429 0.0000 35037.8448 -53216.7889 306.9798 -88254.6337 -53034.3074 308.4874 -12432.2500 -210.3423 455418.8657 25.8083 25.8863 SMD 3197400 -23.9336 -6.32768 -25.4042 0 0 -82.802 PRESSURE: 3197400 -11352.3 69.1338 248.211 69.1338 -11680.6 -121.787 252.761 -137.409 -13573.1 GPRESSURE: 3197400 1004.54 -50.9992 221.336 -111.117 570.993 -143.432 229.318 -48.1246 -1220.43 PRESSAVG: 3197400 797.182 -53.6672 -110.656 -53.6672 351.292 130.537 -106.046 111.857 -1147.12 GPRESSAVG: 3197400 800.131 -73.3421 -103.298 -42.7008 347.174 130.137 -109.366 113.627 -1141.38 ENERGY: 3197400 6449.3080 12216.5273 4995.9659 249.0299 -113730.2977 1480.4067 2.5813 0.0000 35110.9831 -53225.4956 307.6206 -88336.4787 -53048.3194 308.0334 -12201.9897 118.3689 454364.3900 0.4511 1.9734 SMD 3197500 -24.0443 -6.45272 -25.6769 0 0 -63.9247 PRESSURE: 3197500 -11358.9 -296.652 -118.953 -296.652 -12139.6 23.0315 -102.156 15.9962 -13795.3 GPRESSURE: 3197500 1228.23 -271.856 -148.584 -224.823 435.326 34.5916 -54.2386 72.7475 -1384.78 PRESSAVG: 3197500 907.089 -151.383 54.3897 -151.383 397.108 90.0012 63.7635 78.8196 -1295.36 GPRESSAVG: 3197500 893.649 -145.568 42.5893 -149.287 404.965 93.5616 71.7749 75.2597 -1294.41 ENERGY: 3197500 6427.7071 12067.5342 5106.8465 234.0656 -113546.8020 1167.2541 3.5954 0.0000 35220.2464 -53319.5528 308.5779 -88539.7992 -53125.1970 308.9427 -12431.2868 92.9255 454360.6208 2.9447 1.4002 SMD 3197600 -23.9239 -6.36616 -25.3212 0 0 -88.7074 PRESSURE: 3197600 -11935.2 -129.705 47.5937 -129.705 -12346 -212.436 45.6634 -217.746 -13547.8 GPRESSURE: 3197600 365.289 -240.356 157.608 24.887 34.773 -155.263 -28.7354 -58.9479 -1311.8 PRESSAVG: 3197600 824.831 -61.5477 33.4879 -61.5477 385.885 38.0264 41.161 33.1056 -1162.81 GPRESSAVG: 3197600 839.296 -57.2841 44.5706 -63.2408 380.33 41.0927 38.4701 26.9544 -1166.23 ENERGY: 3197600 6343.8111 12293.4785 5089.0606 253.8108 -113339.0046 1041.6163 3.0610 0.0000 35020.2738 -53293.8923 306.8259 -88314.1661 -53107.7071 308.9327 -12609.6669 -303.9144 454570.4863 15.9689 17.7977 SMD 3197700 -23.9663 -6.21181 -25.3099 0 0 -89.5627 PRESSURE: 3197700 -11401 328.186 -57.7948 328.186 -11628.1 -157.199 -75.4799 -170.317 -13445.5 GPRESSURE: 3197700 750.137 233.405 -3.45374 58.3935 461.111 -311.737 51.3615 -69.0588 -1409.73 PRESSAVG: 3197700 743.284 -59.6979 11.8606 -59.6979 272.629 50.7393 -1.99046 41.466 -1044.33 GPRESSAVG: 3197700 737.944 -57.7917 1.56143 -57.9982 267.269 50.8679 0.687573 52.5716 -1051.86 ENERGY: 3197700 6360.7711 12196.1289 4972.0731 235.3854 -113190.8752 1007.4615 4.5280 0.0000 35181.0483 -53233.4790 308.2345 -88414.5272 -53048.8546 308.0718 -12158.1989 -66.1615 456271.6854 -9.4720 -15.5506 SMD 3197800 -23.8956 -6.36673 -25.2165 0 0 -96.1273 PRESSURE: 3197800 -11678.1 90.4342 243.731 90.4342 -11812.6 25.8643 240.947 14.3257 -12810.9 GPRESSURE: 3197800 673.648 126.63 313.979 -42.161 337.264 -138.229 210.265 46.4808 -975.43 PRESSAVG: 3197800 743.919 -8.73696 166.737 -8.73696 335.116 81.6937 154.585 67.4855 -1162.71 GPRESSAVG: 3197800 748.681 -4.88985 171.884 -11.4292 340.473 76.678 142.196 70.1589 -1161.62 ENERGY: 3197800 6442.7308 12099.7902 4982.7881 240.0493 -113496.5689 1278.4072 4.5949 0.0000 35160.4781 -53287.7304 308.0542 -88448.2085 -53109.2716 307.9631 -12100.5419 11.8272 455486.1590 -27.8912 -24.1548 SMD 3197900 -24.0383 -6.19314 -25.5119 0 0 -75.6695 PRESSURE: 3197900 -11537.9 -276.433 54.7334 -276.433 -11795 370.32 51.165 357.717 -12577.8 GPRESSURE: 3197900 689.448 -12.3356 -1.71046 25.3657 621.358 295.113 192.533 68.6202 -941.604 PRESSAVG: 3197900 679.514 78.8952 122.43 78.8952 411.507 177.179 119.039 165.238 -1076.83 GPRESSAVG: 3197900 676.701 85.856 121.978 82.8171 414.487 174.96 119.601 151.366 -1073.41 ENERGY: 3197900 6375.2130 12164.5410 5009.8489 231.7628 -113461.6648 1201.6276 4.9157 0.0000 35147.6617 -53326.0940 307.9420 -88473.7557 -53140.3684 308.2454 -11970.2644 123.0673 456132.2734 4.7300 5.9258 SMD 3198000 -23.9599 -6.09031 -25.3645 0 0 -85.977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3198000 -10946.6 -173.767 -26.8384 -173.767 -12126.1 255.519 -40.8438 248.099 -13270.8 GPRESSURE: 3198000 1099.73 -137.219 38.4407 42.7456 294.605 130.567 216.147 89.5867 -1013.3 PRESSAVG: 3198000 766.395 -42.3364 -33.5946 -42.3364 281.016 43.3489 -42.9753 34.0642 -1071.91 GPRESSAVG: 3198000 760.969 -57.8045 -35.4532 -35.8948 284.78 40.5028 -38.9841 44.3657 -1073.7 TIMING: 3198000 CPU: 74409.4, 0.0233563/step Wall: 74409.4, 0.0233563/step, 18.179 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3198000 6379.8905 12070.3756 4980.4481 230.0151 -113456.6478 1401.4971 4.0661 0.0000 35045.1193 -53345.2360 307.0435 -88390.3553 -53157.3216 307.4471 -12114.4977 127.0116 456171.6198 -8.1667 -9.3160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3198000 WRITING COORDINATES TO DCD FILE AT STEP 3198000 WRITING COORDINATES TO RESTART FILE AT STEP 3198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3198000 FINISHED WRITING RESTART VELOCITIES SMD 3198100 -23.3947 -6.27248 -25.536 0 0 -74.1315 PRESSURE: 3198100 -11625.7 -28.096 -295.847 -28.096 -12006.9 203.171 -309.216 208.851 -13035.4 GPRESSURE: 3198100 298.31 83.4793 -256.652 -55.9853 174.587 19.3989 -243.615 93.8168 -1311.8 PRESSAVG: 3198100 760.152 17.1584 36.2054 17.1584 353.272 -6.23829 22.7979 -6.73124 -1145.8 GPRESSAVG: 3198100 767.624 16.7081 32.5082 3.77492 344.436 -6.77396 28.2278 9.01733 -1134.84 ENERGY: 3198100 6381.3860 12215.2278 5018.8291 232.6117 -113169.8067 1001.6702 3.3052 0.0000 35096.5299 -53220.2469 307.4940 -88316.7768 -53036.5249 307.5263 -12222.6472 -279.6345 456823.2843 -10.7932 -7.5917 SMD 3198200 -23.0713 -6.51831 -25.389 0 0 -84.4173 PRESSURE: 3198200 -11149.6 25.5007 376.886 25.5007 -11970.7 -158.372 351.869 -146.59 -13117.2 GPRESSURE: 3198200 927.334 -21.6611 387.037 137.819 289.596 -8.70431 353.9 -57.174 -1214.37 PRESSAVG: 3198200 817.876 -1.46525 12.2974 -1.46525 238.941 84.3907 -5.05624 92.0121 -1029.96 GPRESSAVG: 3198200 810.618 0.297526 19.0307 -2.59913 248.576 85.2914 -16.119 84.2663 -1040.28 ENERGY: 3198200 6317.0547 12252.3141 5041.8340 249.7797 -113364.2334 1156.9308 5.3279 0.0000 35202.1511 -53138.8411 308.4194 -88340.9923 -52951.4415 308.7436 -12079.1483 0.8536 456357.6742 8.9527 6.3049 SMD 3198300 -22.9129 -6.6057 -25.3375 0 0 -88.0614 PRESSURE: 3198300 -11641.6 347.497 36.7533 347.497 -12194.5 -263.342 15.5648 -262.775 -13646.9 GPRESSURE: 3198300 836.888 216.572 67.1423 75.9971 190.101 -207.132 45.8087 -307.86 -1402.17 PRESSAVG: 3198300 812.053 100.261 53.2604 100.261 186.105 -140.951 29.188 -134.455 -1111.73 GPRESSAVG: 3198300 821.81 97.0739 53.8132 92.7212 185.667 -132.676 29.5835 -141.52 -1113.04 ENERGY: 3198300 6374.9776 12225.4196 5000.1220 247.9707 -113149.8630 1111.5517 3.4073 0.0000 35158.9555 -53027.4587 308.0409 -88186.4142 -52844.8291 308.4990 -12494.3668 -125.0612 455789.7257 -37.8586 -35.1861 SMD 3198400 -22.3282 -6.51215 -25.4916 0 0 -77.4257 PRESSURE: 3198400 -11734.8 -119.104 420.113 -119.104 -12639.4 -2.10266 386.647 -2.61423 -13138.4 GPRESSURE: 3198400 540.629 -91.0965 184.704 -161.334 -317.987 20.5145 347.309 26.5408 -973.869 PRESSAVG: 3198400 730.939 45.2044 113.15 45.2044 155.998 12.3765 81.2212 11.705 -941.903 GPRESSAVG: 3198400 733.63 41.4645 107.738 57.6789 158.845 11.8605 77.5944 13.8759 -949.612 ENERGY: 3198400 6348.6541 12310.6800 5055.5862 256.0302 -113283.5095 1201.7282 3.6680 0.0000 35028.6591 -53078.5037 306.8993 -88107.1628 -52896.4571 309.0038 -12504.1799 -250.4090 456376.9042 -18.3222 -19.0460 SMD 3198500 -21.5002 -6.42427 -25.7794 0 0 -57.498 PRESSURE: 3198500 -11456.2 -249.763 -78.3705 -249.763 -12312.2 -306.378 -95.2662 -299.971 -13448 GPRESSURE: 3198500 996.334 -101.669 134.055 -246.023 402.892 -131.776 -116.686 -258.383 -1187.85 PRESSAVG: 3198500 829.044 -107.809 64.1901 -107.809 276.893 17.7657 38.1921 18.6636 -1120.41 GPRESSAVG: 3198500 824.27 -99.7737 60.3106 -108.905 268.549 11.9146 57.0715 18.8346 -1113.66 ENERGY: 3198500 6298.5191 12160.5967 5075.0173 253.0696 -113767.4010 1520.6360 2.1324 0.0000 35277.4594 -53179.9705 309.0792 -88457.4299 -52988.5318 308.6205 -12405.4805 70.4597 455658.4143 -4.8258 -6.9467 SMD 3198600 -22.2185 -6.57671 -25.5742 0 0 -71.8253 PRESSURE: 3198600 -11648.5 -244 99.953 -244 -12576.1 -491.539 86.6737 -480.878 -13120.3 GPRESSURE: 3198600 686.417 -236.547 221.957 -106.253 5.48262 -313.045 102.672 -219.625 -1209.13 PRESSAVG: 3198600 798.753 -190.448 158.433 -190.448 300.094 23.8703 140.698 33.4306 -1099.86 GPRESSAVG: 3198600 795.463 -188.111 164.202 -199.033 299.957 23.4785 136.616 32.4455 -1096.34 ENERGY: 3198600 6410.4013 12250.9169 5044.9287 251.1743 -113208.2520 905.8837 1.5623 0.0000 35241.3721 -53102.0127 308.7630 -88343.3848 -52913.6036 308.7300 -12448.3162 -172.4086 456155.5625 -0.3367 -0.3060 SMD 3198700 -22.4906 -6.67195 -25.6164 0 0 -68.9632 PRESSURE: 3198700 -11196.9 -58.9629 -12.2081 -58.9629 -12024.6 300.494 -40.1165 314.361 -12603.2 GPRESSURE: 3198700 987.597 16.3208 -12.1134 134.706 421.805 260.143 -129.723 293.574 -1041.88 PRESSAVG: 3198700 777.24 -61.1782 7.88487 -61.1782 354.783 -108.407 -14.6365 -93.9611 -1138.03 GPRESSAVG: 3198700 769.722 -63.2828 7.66456 -55.8694 352.134 -111.235 -17.7215 -85.1727 -1141.96 ENERGY: 3198700 6387.2254 12093.4988 5067.8405 239.3082 -113426.4558 1307.6992 2.8650 0.0000 35200.0975 -53127.9212 308.4014 -88328.0187 -52946.5203 308.6956 -11941.5773 122.5086 455902.6954 -2.0038 -6.7025 SMD 3198800 -22.3046 -6.45418 -25.8211 0 0 -54.8095 PRESSURE: 3198800 -11053.1 -103.156 -22.8667 -103.156 -11934.3 88.3099 -51.6167 106.038 -13332 GPRESSURE: 3198800 858.716 45.7739 -41.7395 -50.4401 399.948 86.0566 -236.751 -22.7426 -1229.25 PRESSAVG: 3198800 880.123 -65.4581 93.5546 -65.4581 201.594 -2.4296 61.9831 12.7657 -1179.86 GPRESSAVG: 3198800 875.491 -60.4342 101.879 -69.1652 204.466 4.12737 53.342 2.14175 -1178.17 ENERGY: 3198800 6474.1987 12069.1856 5019.7263 246.8424 -113108.6971 1079.7446 2.5878 0.0000 35083.4918 -53132.9198 307.3797 -88216.4116 -52944.5077 308.6199 -12106.4901 9.8053 456220.7515 -32.7145 -32.7386 SMD 3198900 -22.4995 -6.76753 -25.7747 0 0 -58.1058 PRESSURE: 3198900 -10866.9 -34.0323 47.2621 -34.0323 -11913.4 8.24572 21.9993 17.6778 -12968.2 GPRESSURE: 3198900 1077.16 -195.712 128.229 -277.434 408.092 -87.5098 52.7653 36.1904 -1095.5 PRESSAVG: 3198900 788.78 -74.4155 -9.93553 -74.4155 244.721 29.3765 -38.6801 42.7726 -1085.79 GPRESSAVG: 3198900 795.761 -80.1358 -14.062 -70.5403 249.934 43.2314 -34.4218 36.1393 -1078.26 ENERGY: 3198900 6341.8248 12202.0592 4986.4620 258.4482 -113448.8196 1232.5115 3.5428 0.0000 35300.9352 -53123.0360 309.2848 -88423.9712 -52941.3508 308.7255 -11916.1853 129.9163 456125.7418 -17.4312 -10.8539 SMD 3199000 -22.2763 -6.51376 -25.6433 0 0 -67.3067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3199000 -11632.1 -420.528 414.837 -420.528 -11867.2 -13.5646 385.294 -2.90225 -13381.2 GPRESSURE: 3199000 483.401 -354.606 406.732 -190.412 308.599 38.2269 322.761 208.87 -1641.27 PRESSAVG: 3199000 815.452 -74.3661 -46.1705 -74.3661 313.968 104.781 -76.1982 113.207 -1136.7 GPRESSAVG: 3199000 823.002 -75.5545 -46.7734 -71.7493 306.932 97.9248 -75.7711 129.185 -1145.05 TIMING: 3199000 CPU: 74432.8, 0.0233314/step Wall: 74432.8, 0.0233314/step, 18.1531 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3199000 6353.4484 12094.2070 5042.8180 244.3399 -113236.2114 1131.9175 4.4270 0.0000 35284.4209 -53080.6327 309.1402 -88365.0536 -52894.9938 309.2386 -12293.4859 -283.0903 455612.8602 -2.4275 -5.0378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3199000 WRITING COORDINATES TO DCD FILE AT STEP 3199000 WRITING COORDINATES TO RESTART FILE AT STEP 3199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3199000 FINISHED WRITING RESTART VELOCITIES SMD 3199100 -22.4063 -6.52239 -25.5973 0 0 -70.5725 PRESSURE: 3199100 -11752.7 -65.9118 141.732 -65.9118 -12400.2 -93.8919 115.715 -85.0266 -13147 GPRESSURE: 3199100 689.117 156.244 44.4558 80.7647 134.992 20.736 -46.603 122.903 -1083.6 PRESSAVG: 3199100 716.172 3.99961 3.51612 3.99961 375.489 32.7712 -27.3127 40.4998 -1057.12 GPRESSAVG: 3199100 722.053 7.02169 7.40782 -0.695936 374.606 27.8747 -29.5545 31.1705 -1059.38 ENERGY: 3199100 6394.5485 12255.4716 5080.3202 252.4151 -113304.9464 1060.1144 5.2244 0.0000 35156.8794 -53099.9728 308.0227 -88256.8523 -52913.7544 308.6496 -12433.2829 -86.4962 455539.3090 11.5120 12.4249 SMD 3199200 -22.3013 -6.65443 -25.5043 0 0 -77.1021 PRESSURE: 3199200 -11454.3 -168.876 190.935 -168.876 -11619 -71.1348 163.382 -61.3308 -13591.5 GPRESSURE: 3199200 794.023 -113.537 189.832 -39.4892 670.09 60.3938 138.355 -19.2484 -1492.17 PRESSAVG: 3199200 753.747 15.7974 60.7807 15.7974 312.635 -44.3789 35.099 -35.0036 -1195.16 GPRESSAVG: 3199200 752.394 20.5372 61.7668 20.0333 317.983 -39.9323 40.9069 -43.4966 -1185.99 ENERGY: 3199200 6416.0781 12147.5672 5095.1891 255.2486 -113427.1413 1111.5924 4.4167 0.0000 35280.3529 -53116.6964 309.1045 -88397.0493 -52928.9181 309.0899 -12221.6128 -9.3515 455073.8851 -42.9250 -38.5372 SMD 3199300 -21.947 -6.70876 -25.8703 0 0 -51.7379 PRESSURE: 3199300 -11911.2 -60.396 -176.56 -60.396 -12029.3 -270.25 -204.353 -264.569 -13226.1 GPRESSURE: 3199300 404.213 -77.0488 -193.798 -50.0965 371.985 -329.962 -224.914 -160.769 -1631.13 PRESSAVG: 3199300 741.633 -100.949 35.1702 -100.949 466.756 9.07266 7.19245 16.5882 -1160.72 GPRESSAVG: 3199300 733.234 -100.968 31.9867 -104.544 466.429 8.95234 11.6221 16.5318 -1165.25 ENERGY: 3199300 6474.6045 12218.5234 5069.3968 248.5946 -113123.0282 1071.5908 3.2633 0.0000 34901.1156 -53135.9391 305.7819 -88037.0548 -52945.0718 307.6294 -12388.8383 -284.9785 455911.9318 15.8896 11.4726 SMD 3199400 -21.513 -7.02166 -25.8564 0 0 -52.774 PRESSURE: 3199400 -12006.5 -737.019 85.5716 -737.019 -12369.4 -102.01 72.3074 -92.7581 -13752.5 GPRESSURE: 3199400 467.84 -532.426 -33.429 -434.353 193.149 103.929 -174.404 -12.1799 -1573.35 PRESSAVG: 3199400 738.11 -108.043 29.0016 -108.043 520.845 -26.0246 6.83965 -16.7608 -1276.47 GPRESSAVG: 3199400 742.896 -106.575 31.5785 -113.39 516.512 -32.3602 1.77776 -1.65425 -1266.72 ENERGY: 3199400 6395.5754 12148.6105 5080.3018 268.7266 -113329.8678 1070.2654 2.6888 0.0000 35169.7510 -53193.9484 308.1355 -88363.6994 -53007.8865 308.0923 -12709.4891 -304.1210 455960.0014 -5.8376 -2.4371 SMD 3199500 -22.0919 -6.18068 -25.1754 0 0 -100.158 PRESSURE: 3199500 -11507.9 -71.5392 430.736 -71.5392 -12303 -312.093 415.101 -313.298 -13966.6 GPRESSURE: 3199500 670.717 -74.8905 241.129 -128.103 -106.64 -128.842 63.8038 -228.719 -1710.57 PRESSAVG: 3199500 815.792 -160.004 53.7028 -160.004 489.449 -52.9874 38.2482 -46.656 -1279.5 GPRESSAVG: 3199500 816.786 -160.278 52.0752 -157.12 489.477 -51.044 34.5157 -55.6879 -1289.66 ENERGY: 3199500 6404.8619 12318.5415 5058.5086 253.1075 -113650.1029 1303.9339 1.7723 0.0000 35222.1733 -53087.2039 308.5948 -88309.3772 -52908.1965 309.4507 -12592.4832 -382.1635 455705.2243 8.5811 5.5358 SMD 3199600 -21.9285 -6.17625 -24.9051 0 0 -119.009 PRESSURE: 3199600 -11408.7 -52.2073 472.973 -52.2073 -11368.9 -262.155 468.618 -262.37 -13531.1 GPRESSURE: 3199600 875.563 -78.6988 223.792 69.3016 908.23 -145.051 128.03 -103.156 -1035.34 PRESSAVG: 3199600 731.925 -15.5177 69.3571 -15.5177 442.245 5.32138 63.7777 1.91835 -1134.64 GPRESSAVG: 3199600 729.349 -23.2561 58.5243 -17.1373 437.069 8.64081 74.3023 4.09935 -1132.39 ENERGY: 3199600 6285.5294 12421.9926 5066.0887 243.8285 -113747.0026 1409.3521 1.2854 0.0000 35148.0537 -53170.8721 307.9454 -88318.9259 -52985.8246 309.4970 -12102.9089 249.4833 456261.0632 13.1765 11.3419 SMD 3199700 -21.948 -5.80864 -25.2821 0 0 -92.8835 PRESSURE: 3199700 -11517.5 177.772 249.298 177.772 -11812.1 45.0051 242.558 46.3649 -13698 GPRESSURE: 3199700 729.04 -99.4696 58.4592 2.59 858.96 -178.287 187.864 -29.0732 -1218.04 PRESSAVG: 3199700 869.163 -51.0511 114.432 -51.0511 430.611 -15.3673 105.524 -14.9291 -1294.36 GPRESSAVG: 3199700 853.257 -50.9869 119.984 -49.7638 440.781 -22.9838 105.629 -17.2297 -1289.67 ENERGY: 3199700 6506.7998 12278.2094 4986.1138 258.3165 -113193.6019 1092.6664 1.8987 0.0000 34940.7725 -53128.8248 306.1293 -88069.5974 -52951.9159 308.6003 -12342.5135 123.3187 456066.2730 1.8031 1.4563 SMD 3199800 -22.1463 -6.44205 -25.0972 0 0 -105.799 PRESSURE: 3199800 -11419.4 -336.826 442.507 -336.826 -11839.7 215.176 429.236 216.513 -13034.3 GPRESSURE: 3199800 758.887 -377.853 270.291 -92.3389 401.048 194.781 300.954 335.333 -1036.51 PRESSAVG: 3199800 690.859 8.564 163.209 8.564 414.707 -20.0391 151.985 -18.7166 -1126.01 GPRESSAVG: 3199800 700.425 13.7922 167.277 13.1574 417.217 -18.7007 138.121 -8.35939 -1132.06 ENERGY: 3199800 6403.8878 12109.1072 5029.6969 259.3674 -113208.4416 1198.0392 2.6735 0.0000 35073.6802 -53131.9893 307.2938 -88205.6695 -52951.9850 308.2273 -12097.8152 41.1408 455187.7391 -6.8138 -4.8048 SMD 3199900 -21.8152 -6.63291 -25.7927 0 0 -57.5475 PRESSURE: 3199900 -11649.6 37.3775 339.906 37.3775 -11911.6 302.611 311.731 313.376 -12981.9 GPRESSURE: 3199900 360.304 48.2554 172.226 71.3409 201.147 271.737 173.62 202.004 -1348.16 PRESSAVG: 3199900 866.57 7.87793 137.185 7.87793 386.346 180.038 118.092 184.139 -1197.32 GPRESSAVG: 3199900 863.334 -8.01465 138.321 22.2326 380.766 176.591 120.777 176.813 -1200.25 ENERGY: 3199900 6376.5460 12247.5614 5000.2709 235.0841 -113413.6454 1157.4723 3.2008 0.0000 35350.6475 -53042.8624 309.7204 -88393.5100 -52856.7856 308.9309 -12181.0129 -262.2368 455448.0624 18.5307 14.6168 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3200000 -21.981 -6.61969 -25.8842 0 0 -51.261 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3200000 -12104.1 -167.617 244.994 -167.617 -11881 440.658 208.415 443.059 -12655.5 GPRESSURE: 3200000 249.14 -112.506 -0.679816 37.0349 604.561 432.059 87.6933 403.422 -774.133 PRESSAVG: 3200000 736.159 -4.69964 112.139 -4.69964 372.964 218.834 76.9023 222.708 -1184.53 GPRESSAVG: 3200000 748.276 -2.80381 112.465 -11.2778 382.674 231.24 87.1006 223.505 -1186.76 TIMING: 3200000 CPU: 74456, 0.0232735/step Wall: 74456, 0.0232735/step, 18.1016 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200000 6434.0460 12212.6319 4929.2228 235.3322 -113348.4832 1218.1920 3.7875 0.0000 35117.5264 -53197.7444 307.6779 -88315.2708 -53016.9061 308.2209 -12213.5318 26.5225 455273.4706 -25.1370 -18.6024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200000 WRITING COORDINATES TO DCD FILE AT STEP 3200000 WRITING COORDINATES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART VELOCITIES SMD 3200100 -22.1184 -6.70618 -26.0392 0 0 -40.5603 PRESSURE: 3200100 -11312.8 -241.704 193.139 -241.704 -11231.8 -17.0525 157.868 -11.2519 -12900 GPRESSURE: 3200100 759.033 -45.861 284.552 -19.9379 903.89 78.1262 219.525 69.4265 -1002.49 PRESSAVG: 3200100 665.118 19.334 60.9211 19.334 484.313 150.943 26.6855 158.242 -1073.02 GPRESSAVG: 3200100 661.546 18.7529 62.1869 9.74903 482.389 144.014 24.5851 161.672 -1066.08 ENERGY: 3200100 6326.2510 12121.4762 5013.7730 254.5414 -113409.4073 1213.7182 6.4832 0.0000 35280.6345 -53192.5298 309.1070 -88473.1643 -53005.6958 308.4727 -11814.8784 220.1458 454468.5853 25.4708 25.9520 SMD 3200200 -21.9712 -6.47124 -25.8483 0 0 -53.8947 PRESSURE: 3200200 -11003 -62.5219 76.6241 -62.5219 -11402.7 215.73 32.1557 215.743 -13354.5 GPRESSURE: 3200200 1282.52 -195.544 96.8151 -56.2532 751.651 213.917 -22.935 229.14 -1009.84 PRESSAVG: 3200200 729.604 -25.6117 67.9419 -25.6117 562.867 105.733 24.3517 112.012 -1254.38 GPRESSAVG: 3200200 729.081 -3.20898 64.5521 -35.4693 552.892 114.87 32.265 101.097 -1254.01 ENERGY: 3200200 6350.4076 12221.6362 4995.8183 248.8074 -113736.3182 1593.1382 7.5369 0.0000 35165.6001 -53153.3735 308.0991 -88318.9735 -52968.9176 308.7260 -11920.0749 341.4450 454186.3766 12.6973 9.3202 LDB: ============= START OF LOAD BALANCING ============== 74505.1 LDB: ============== END OF LOAD BALANCING =============== 74505.1 SMD 3200300 -22.0435 -6.57077 -25.7604 0 0 -60.0685 PRESSURE: 3200300 -11649.4 -12.336 201.836 -12.336 -11741.5 327.108 168.5 327.53 -13675.1 GPRESSURE: 3200300 474.637 -49.4806 239.681 29.049 655.806 250.155 47.2111 309.399 -1185.21 PRESSAVG: 3200300 796.505 20.3117 48.5208 20.3117 529.706 200.406 8.60783 202.822 -1291.14 GPRESSAVG: 3200300 798.605 11.0951 50.1638 29.0088 535.623 192.426 0.596896 205.866 -1281.68 ENERGY: 3200300 6450.7805 12214.1812 5010.6165 253.5065 -113167.6744 1089.8323 6.5827 0.0000 35105.0933 -53037.0815 307.5690 -88142.1748 -52862.5169 309.2355 -12355.3331 -18.2556 455501.7636 11.6911 17.5166 LDB: ============= START OF LOAD BALANCING ============== 74507.4 LDB: TIME 74507.4 LOAD: AVG 1.55116 MAX 1.58656 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26875 LDB: TIME 74507.4 LOAD: AVG 1.55116 MAX 1.58656 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26875 LDB: ============== END OF LOAD BALANCING =============== 74507.4 SMD 3200400 -22.3478 -6.86873 -25.8397 0 0 -54.6328 PRESSURE: 3200400 -11301 116.154 -89.1958 116.154 -12002.1 359.345 -112.852 361.37 -13535.2 GPRESSURE: 3200400 914.997 118.753 -125.899 201.433 233.789 207.512 -6.82264 185.845 -1344.8 PRESSAVG: 3200400 707.013 -17.8599 39.7918 -17.8599 519.017 212.782 16.3142 214.519 -1256 GPRESSAVG: 3200400 707.421 -15.3225 32.4987 -9.38392 509.392 220.312 10.4396 210.518 -1261.54 ENERGY: 3200400 6483.1015 12202.6284 5022.3102 240.5979 -113239.6051 1047.3642 4.6188 0.0000 35198.5855 -53040.3986 308.3881 -88238.9841 -52860.4067 308.9629 -12279.4058 -65.3395 456677.3884 -9.9915 -14.9089 SMD 3200500 -21.9566 -6.96696 -25.5753 0 0 -73.074 PRESSURE: 3200500 -10835.4 9.93256 311.655 9.93256 -11516 605.895 289.695 614.478 -12674.1 GPRESSURE: 3200500 999.08 5.65071 164.586 96.6159 630.754 272.316 -2.2162 135.693 -628.284 PRESSAVG: 3200500 669.18 -79.765 125.148 -79.765 374.574 104.937 101.309 112.758 -1116.12 GPRESSAVG: 3200500 665.83 -82.6362 131.451 -86.248 384.692 89.7499 106.438 120.419 -1128.75 ENERGY: 3200500 6329.0821 12145.0321 5000.6300 234.1930 -113444.4449 1468.3950 4.8189 0.0000 35260.7149 -53001.5791 308.9325 -88262.2939 -52814.2890 309.1339 -11675.1460 333.8501 455333.7124 -24.1221 -26.0769 SMD 3200600 -22.0535 -6.81268 -25.8188 0 0 -56.2222 PRESSURE: 3200600 -11641.6 -137.776 5.79912 -137.776 -12050.4 294.362 -16.9259 298.565 -13770.6 GPRESSURE: 3200600 276.058 -129.208 -172.362 -13.7308 -201.002 50.9672 -106.885 151.582 -1900.28 PRESSAVG: 3200600 862.223 -139.866 157.837 -139.866 438.66 22.6252 134.595 28.4326 -1282.42 GPRESSAVG: 3200600 865.006 -136.902 156.473 -140.611 438.681 40.383 127.879 32.8601 -1268.4 ENERGY: 3200600 6371.9542 12196.7757 5016.6581 237.9885 -112957.0883 919.3354 4.2263 0.0000 35198.9779 -53011.1721 308.3916 -88210.1500 -52818.5707 308.3020 -12487.5649 -608.4091 456081.7689 6.1558 11.7628 SMD 3200700 -21.9442 -7.15709 -25.4968 0 0 -78.6643 PRESSURE: 3200700 -10937.1 6.51371 316.763 6.51371 -11067.4 371.304 282.326 363.388 -12961 GPRESSURE: 3200700 1465.42 22.8753 62.0905 -80.7314 1160.11 155.422 128.183 166.844 -829.851 PRESSAVG: 3200700 773.995 -49.7791 72.3048 -49.7791 370.859 29.4321 41.7753 26.2992 -1162.09 GPRESSAVG: 3200700 774.949 -49.0381 67.3231 -52.7261 371.213 22.9121 41.7435 28.2962 -1159.38 ENERGY: 3200700 6273.4788 12178.1152 5006.6289 245.8900 -113433.9479 1482.4290 5.0953 0.0000 35202.2603 -53040.0504 308.4203 -88242.3107 -52857.4175 308.6800 -11655.1578 598.5596 455405.3887 -5.7456 -4.4046 SMD 3200800 -21.5382 -6.91597 -25.6373 0 0 -68.9686 PRESSURE: 3200800 -11788.6 -406.394 216.427 -406.394 -12429.2 53.8444 187.885 38.4625 -13392.7 GPRESSURE: 3200800 620.195 -288.489 128.496 -246.206 -147.102 171.955 76.7056 25.1783 -1297.52 PRESSAVG: 3200800 790.31 -146.303 136.134 -146.303 424.635 135.429 102.642 124.823 -1174.98 GPRESSAVG: 3200800 789.505 -147.205 138.217 -141.955 426.008 138.897 113.336 116.367 -1181.35 ENERGY: 3200800 6440.9849 12238.7507 5011.7985 259.3437 -113429.1309 1188.8212 5.9840 0.0000 35117.3512 -53166.0968 307.6764 -88283.4480 -52983.2364 309.0421 -12536.8525 -274.8086 456141.0451 13.3205 11.3871 SMD 3200900 -21.8032 -6.74181 -25.586 0 0 -72.6034 PRESSURE: 3200900 -11296.7 -241.752 208.2 -241.752 -11835 -117.597 186.556 -131.802 -13850 GPRESSURE: 3200900 931.14 -164.37 75.3254 74.8017 480.056 18.295 -124.571 -141.472 -1470.93 PRESSAVG: 3200900 739.122 -53.2998 98.2112 -53.2998 389.879 -44.8185 75.5003 -60.1988 -1078.56 GPRESSAVG: 3200900 740.862 -59.9592 93.7029 -55.0671 380.512 -50.4503 73.4434 -59.7287 -1076.52 ENERGY: 3200900 6450.7176 12190.2837 5051.6899 259.2626 -113608.5510 1435.4306 5.8337 0.0000 35036.7846 -53178.5482 306.9705 -88215.3328 -52992.3176 308.5333 -12327.2312 -19.9125 456621.5293 16.8130 14.9501 SMD 3201000 -21.8628 -6.87012 -25.2638 0 0 -95.0589 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3201000 -11270.5 13.1715 380.612 13.1715 -11559.4 -203.24 357.409 -206.159 -13457.8 GPRESSURE: 3201000 1194.69 -119.841 90.211 -93.505 711.139 -165.288 -105.601 -223.131 -1191.2 PRESSAVG: 3201000 802.127 -65.6536 108.21 -65.6536 371.912 97.1023 84.8614 87.6093 -1261.46 GPRESSAVG: 3201000 804.313 -73.9305 108.55 -63.115 373.552 100.309 86.4468 93.6503 -1262.26 TIMING: 3201000 CPU: 74479.1, 0.0230956/step Wall: 74479.1, 0.0230956/step, 17.9568 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3201000 6395.9776 12147.5425 5025.7214 247.4086 -113587.7839 1424.7838 4.4487 0.0000 35195.1601 -53146.7412 308.3581 -88341.9013 -52964.0827 309.1891 -12095.9088 238.2082 455207.9051 -29.1413 -28.1327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3201000 WRITING COORDINATES TO DCD FILE AT STEP 3201000 WRITING COORDINATES TO RESTART FILE AT STEP 3201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3201000 FINISHED WRITING RESTART VELOCITIES SMD 3201100 -21.8451 -6.72197 -25.1826 0 0 -100.776 PRESSURE: 3201100 -11935.7 183.145 723.076 183.145 -11778 342.438 699.787 338.459 -13460.6 GPRESSURE: 3201100 519.673 107.731 399.885 62.928 578.685 169.41 226.035 274.225 -1377.9 PRESSAVG: 3201100 807.364 14.457 148.544 14.457 328.759 121.349 123.496 117.618 -1132.13 GPRESSAVG: 3201100 801.336 19.8448 150.982 20.0372 331.774 124.757 112.968 102.322 -1134.1 ENERGY: 3201100 6432.0264 12262.5236 5031.5454 248.2484 -113481.5888 1218.8352 4.3506 0.0000 35146.1252 -53137.9341 307.9285 -88284.0592 -52950.1229 309.1608 -12391.4586 -93.1819 456433.7777 1.3315 -0.3309 SMD 3201200 -21.2087 -6.68083 -25.6608 0 0 -67.6183 PRESSURE: 3201200 -11497.8 -319.325 299.775 -319.325 -11971.2 -228.255 273.986 -227.362 -13835.4 GPRESSURE: 3201200 633.455 -199.235 97.8712 -65.7799 343.732 -250.67 -79.1256 -220.503 -1485.79 PRESSAVG: 3201200 744.318 -188.274 217.518 -188.274 467.282 200.614 191.616 198.797 -1168.35 GPRESSAVG: 3201200 742.915 -183.269 218.878 -189.574 468.784 183.27 198.193 204.351 -1169.23 ENERGY: 3201200 6395.0888 12232.4591 5015.9630 263.1098 -113432.1001 1123.7168 4.1431 0.0000 35288.8087 -53108.8108 309.1786 -88397.6195 -52920.1823 308.8611 -12434.7926 -169.5340 456193.3582 14.4163 14.1574 SMD 3201300 -21.565 -6.8817 -25.5364 0 0 -76.3273 PRESSURE: 3201300 -11357.8 86.7021 192.325 86.7021 -11701.2 151.411 171.697 156.113 -13568 GPRESSURE: 3201300 935.552 35.285 19.9196 204.935 346.017 196.631 -88.2049 -7.18452 -1267.49 PRESSAVG: 3201300 775.003 -138.095 191.692 -138.095 416.5 60.6664 165.838 62.2245 -1161.1 GPRESSAVG: 3201300 772.795 -135.721 192.805 -150.43 419.588 70.3575 166.178 69.5333 -1161 ENERGY: 3201300 6424.8832 12308.8341 5027.5560 258.5809 -113467.7550 1241.5923 4.1646 0.0000 34991.4446 -53210.6994 306.5733 -88202.1439 -53023.5890 308.1305 -12209.0221 4.6941 455611.7319 10.1361 10.4623 SMD 3201400 -21.6651 -6.81417 -25.1345 0 0 -104.321 PRESSURE: 3201400 -11508.1 -93.9519 421.884 -93.9519 -11472.6 171.408 399.693 166.908 -13184.2 GPRESSURE: 3201400 823.585 -64.1238 98.2519 67.5314 493.014 146.748 156.344 392.565 -974.419 PRESSAVG: 3201400 710.595 60.8459 59.3318 60.8459 471.068 149.598 40.4049 150.393 -1231.09 GPRESSAVG: 3201400 717.344 52.1732 63.4466 74.2788 474.421 150.552 24.563 145.886 -1231.53 ENERGY: 3201400 6321.0322 12237.8988 5033.6905 236.3097 -113762.0542 1396.3732 4.3502 0.0000 35271.7268 -53260.6729 309.0289 -88532.3997 -53074.0402 308.7022 -12054.9587 114.0602 455246.2230 -16.4744 -13.2535 SMD 3201500 -21.5356 -6.88851 -25.3333 0 0 -90.5779 PRESSURE: 3201500 -11297.8 -227.57 53.4305 -227.57 -12203.8 3.96513 30.9154 1.97603 -13822.6 GPRESSURE: 3201500 764.29 -81.0508 198.142 106.252 132.939 -96.6634 37.1257 -2.24231 -1704.46 PRESSAVG: 3201500 721.43 -52.7559 83.9078 -52.7559 477.17 57.0111 59.9665 55.0303 -1187.34 GPRESSAVG: 3201500 723.854 -39.2543 80.9814 -60.2147 469.923 56.632 69.0196 49.1599 -1188.06 ENERGY: 3201500 6463.3366 12313.4699 5010.6405 252.0135 -113710.3920 1241.2286 4.7385 0.0000 35147.7757 -53277.1887 307.9430 -88424.9644 -53093.9766 308.5693 -12441.4334 -269.0777 455661.0923 3.7519 1.9056 SMD 3201600 -21.8072 -7.15221 -25.7804 0 0 -59.5885 PRESSURE: 3201600 -10633.1 -308.7 62.3645 -308.7 -12396.5 -178.899 37.0618 -175.043 -12877.6 GPRESSURE: 3201600 1538.26 -111.7 92.6568 -314.531 321.298 -337.905 -129.409 -309.753 -619.129 PRESSAVG: 3201600 822.8 -31.189 79.3443 -31.189 243.259 -47.1646 56.8972 -46.9899 -1039.59 GPRESSAVG: 3201600 818.129 -36.4025 81.2101 -27.9767 247.917 -47.7991 69.6124 -36.4409 -1037.42 ENERGY: 3201600 6360.6966 12303.5572 5013.0065 237.4589 -113776.2961 1354.8484 3.8585 0.0000 35221.1710 -53281.6990 308.5860 -88502.8700 -53092.8600 309.1049 -11969.0554 413.4771 455559.7164 8.8247 9.5423 SMD 3201700 -21.981 -7.00619 -25.9783 0 0 -45.9056 PRESSURE: 3201700 -11537.1 173.967 460.394 173.967 -11990 113.27 426.746 113.032 -13563.5 GPRESSURE: 3201700 792.686 -75.2028 30.6087 38.4556 580.429 -139.746 0.553185 -155.659 -1361.02 PRESSAVG: 3201700 775.688 -72.5966 75.8232 -72.5966 412.003 126.688 45.1429 128.515 -1087.79 GPRESSAVG: 3201700 777.085 -80.8614 62.3002 -79.6675 401.771 127.195 23.5913 128.77 -1086.04 ENERGY: 3201700 6423.3929 12398.8677 5023.3519 245.1439 -113467.5068 1118.8758 2.3510 0.0000 34933.5426 -53321.9808 306.0660 -88255.5235 -53142.1021 308.0166 -12363.5303 4.0310 456541.7230 33.2988 30.9383 SMD 3201800 -21.9987 -7.09382 -26.0768 0 0 -39.1301 PRESSURE: 3201800 -11130 343.434 366.047 343.434 -11957.3 274.374 334.046 285.142 -13157.6 GPRESSURE: 3201800 967.78 202.792 277.041 55.8793 589.18 91.9576 18.3225 8.78067 -895.163 PRESSAVG: 3201800 795.182 -90.2416 105.038 -90.2416 437.252 129.781 69.2755 138.544 -1196.46 GPRESSAVG: 3201800 787.594 -87.4537 118.034 -87.3494 439.411 135.449 85.0202 130.633 -1199.25 ENERGY: 3201800 6498.3732 12265.5802 4982.4566 249.3379 -113885.6610 1388.4683 1.9400 0.0000 35084.0048 -53415.5000 307.3842 -88499.5048 -53236.3849 308.2786 -12081.6368 220.5988 455974.1441 11.9898 9.2509 SMD 3201900 -22.1173 -6.88881 -25.7693 0 0 -60.5676 PRESSURE: 3201900 -11525.9 -11.8497 189.366 -11.8497 -11009.6 454.942 160.669 455.96 -13207.1 GPRESSURE: 3201900 754.893 -81.482 119.726 17.2314 952.211 328.674 140.92 461.571 -930.998 PRESSAVG: 3201900 759.877 12.9613 98.3043 12.9613 429.528 203.763 71.8531 205.591 -1227.58 GPRESSAVG: 3201900 762.091 16.1779 102.713 16.4874 426.664 186.86 67.1236 212.124 -1222.33 ENERGY: 3201900 6272.0274 12277.0519 5010.7301 249.7006 -113797.2255 1295.4712 2.0675 0.0000 35226.3298 -53463.8470 308.6312 -88690.1768 -53272.2004 308.2058 -11914.1999 258.7017 455372.7612 -12.7265 -11.1926 SMD 3202000 -21.7778 -6.86653 -25.4401 0 0 -83.5088 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3202000 -11082.6 -137.814 209.932 -137.814 -12007.6 249.354 188.786 241.874 -12851.7 GPRESSURE: 3202000 617.331 108.908 256.836 -202.198 93.023 205.677 213.219 209.521 -883.29 PRESSAVG: 3202000 753.968 -71.6866 111.368 -71.6866 284.537 249.715 88.2031 248.133 -1078.65 GPRESSAVG: 3202000 751.321 -66.9066 110.521 -66.7903 284.746 260.762 89.759 255.504 -1083.45 TIMING: 3202000 CPU: 74502.4, 0.0232197/step Wall: 74502.4, 0.0232197/step, 18.0469 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3202000 6423.8444 12132.7714 5061.1625 254.0682 -113539.1472 1177.3924 1.5313 0.0000 34961.0776 -53527.2993 306.3072 -88488.3769 -53341.9693 307.3317 -11980.6303 -57.6453 456134.3273 -13.3814 -15.7943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3202000 WRITING COORDINATES TO DCD FILE AT STEP 3202000 WRITING COORDINATES TO RESTART FILE AT STEP 3202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3202000 FINISHED WRITING RESTART VELOCITIES SMD 3202100 -21.9278 -6.93864 -25.6054 0 0 -72.0919 PRESSURE: 3202100 -11401.1 -356.511 65.9385 -356.511 -12163.9 278.339 42.8401 274.264 -13611.6 GPRESSURE: 3202100 593.958 -193.757 208.85 -170.241 -112.396 198.059 178.376 129.292 -1366.06 PRESSAVG: 3202100 736.905 -150.366 108.411 -150.366 283.91 309.29 82.1854 303.624 -1047.87 GPRESSAVG: 3202100 738.284 -143.348 100.485 -152.938 293.071 315.76 90.1141 287.337 -1049.98 ENERGY: 3202100 6403.8233 12280.1927 5011.0235 248.6722 -113637.2260 1117.2270 1.9350 0.0000 35081.7228 -53492.6293 307.3642 -88574.3522 -53305.0604 307.6204 -12392.1889 -294.8338 456264.7907 -9.0191 -6.2093 SMD 3202200 -21.4915 -6.79343 -25.4963 0 0 -79.7404 PRESSURE: 3202200 -11509.9 -397.13 -21.1918 -397.13 -11960 651.123 -37.6595 648.887 -13277.4 GPRESSURE: 3202200 769.958 -194.106 247.393 -136.05 79.8733 379.885 -17.9487 290.997 -1180.53 PRESSAVG: 3202200 740.447 -100.797 49.4298 -100.797 280.779 195.656 31.3964 191.577 -1029.09 GPRESSAVG: 3202200 753.248 -110.751 57.721 -96.6309 287.13 184.746 28.1031 204.002 -1034.1 ENERGY: 3202200 6356.5152 12363.3991 5008.8843 248.3737 -113725.8231 1245.8191 2.0177 0.0000 34987.8143 -53512.9997 306.5415 -88500.8140 -53322.1017 307.6111 -12249.1052 -110.2328 455665.1033 -2.6225 2.0930 SMD 3202300 -21.6502 -6.90937 -25.5421 0 0 -76.629 PRESSURE: 3202300 -11427.7 -314.203 322.019 -314.203 -11641.8 789.593 298.953 785.479 -13570.8 GPRESSURE: 3202300 739.59 16.6055 231.539 51.58 557.582 335.83 237.784 558.649 -1285.6 PRESSAVG: 3202300 805.38 -153.584 65.8135 -153.584 346.289 202.85 45.7821 200.417 -1124.23 GPRESSAVG: 3202300 802.638 -151.357 60.8665 -157.147 338.489 218.958 41.9706 187.422 -1118.09 ENERGY: 3202300 6381.8458 12157.7530 4981.0615 244.7390 -113715.6392 1366.1060 1.6303 0.0000 35013.2754 -53569.2282 306.7645 -88582.5036 -53388.1450 307.8833 -12213.4593 3.8571 455477.6970 9.1477 7.6789 SMD 3202400 -21.6483 -6.96877 -25.6072 0 0 -72.1741 PRESSURE: 3202400 -11753.2 -820.779 66.761 -820.779 -11852.4 196.677 39.4154 200.088 -14089.3 GPRESSURE: 3202400 400.161 -199.976 33.8684 -412.528 297.757 139.57 -176.246 0.255096 -1851.5 PRESSAVG: 3202400 724.032 -175.271 32.6688 -175.271 444.225 155.32 7.74889 157.107 -1198.07 GPRESSAVG: 3202400 724.629 -175.393 27.065 -180.037 448.561 143.532 6.47286 161.586 -1202.16 ENERGY: 3202400 6258.9112 12269.0156 5045.0295 253.1112 -113204.5508 952.2622 1.4523 0.0000 34946.1363 -53478.6324 306.1763 -88424.7687 -53289.4015 307.7932 -12564.9590 -384.5266 456956.6489 -9.9384 -9.6577 SMD 3202500 -21.4237 -6.69187 -25.2787 0 0 -95.0707 PRESSURE: 3202500 -11600.7 -697.138 183.444 -697.138 -12226.7 -36.6559 138.276 -29.5738 -13252.5 GPRESSURE: 3202500 803.966 -237.324 150.91 -372.641 243.73 -112.01 84.9578 -26.5103 -1061.64 PRESSAVG: 3202500 620.908 -161.821 5.82314 -161.821 425.283 88.2915 -34.9032 95.6649 -1104.84 GPRESSAVG: 3202500 619.76 -161.172 17.9364 -154.602 423.449 95.5409 -34.1253 102.294 -1101.11 ENERGY: 3202500 6417.0660 12284.7641 5025.2254 231.9899 -113300.8125 1098.2734 3.0442 0.0000 34858.5627 -53381.8867 305.4090 -88240.4494 -53201.8347 307.2442 -12359.9591 -4.6466 456038.9484 -19.5487 -19.2992 SMD 3202600 -21.5463 -6.71605 -25.4077 0 0 -86.175 PRESSURE: 3202600 -11540.7 -492.827 -15.7661 -492.827 -11759.4 28.4393 -69.7287 48.7016 -13217.9 GPRESSURE: 3202600 725.4 -214.718 98.3783 -351.333 337.186 35.4522 -66.9801 172.674 -1144.94 PRESSAVG: 3202600 687.185 -107.819 47.0421 -107.819 565.979 78.116 -2.29175 91.6445 -1182.62 GPRESSAVG: 3202600 676.051 -108.448 47.125 -114.149 559.818 76.6991 -3.32664 86.8394 -1181.08 ENERGY: 3202600 6456.8023 12198.7943 5071.0332 259.9778 -113425.2670 1143.3438 5.4223 0.0000 35027.8196 -53262.0737 306.8920 -88289.8932 -53080.0888 307.6724 -12172.6665 -27.4506 456301.5373 23.5157 18.2631 SMD 3202700 -21.5734 -6.93657 -25.581 0 0 -74.2037 PRESSURE: 3202700 -11216.6 -362.896 16.8289 -362.896 -11301.2 105.631 -8.75698 115.406 -13072.8 GPRESSURE: 3202700 743.603 -87.2664 123.106 -173.192 606.772 38.807 66.7201 167.218 -1219.68 PRESSAVG: 3202700 684.673 -220.699 177.23 -220.699 497.609 56.0509 136.402 73.1485 -1172.39 GPRESSAVG: 3202700 690.316 -217.517 173.506 -221.447 494.345 54.118 137.13 73.836 -1178.16 ENERGY: 3202700 6194.9242 12235.8624 4983.3511 255.4755 -113248.0554 1099.6615 1.4439 0.0000 35216.3163 -53261.0205 308.5435 -88477.3368 -53074.0556 307.5652 -11863.5540 43.5658 456645.1365 3.2985 2.1680 SMD 3202800 -21.5532 -6.74721 -25.6582 0 0 -68.9107 PRESSURE: 3202800 -11013.8 -360.927 -265.543 -360.927 -12192.4 -9.92809 -289.341 0.492856 -12999.9 GPRESSURE: 3202800 770.066 -67.4271 -251.323 -96.1825 128.381 -212.552 -263.827 -7.13652 -1280.53 PRESSAVG: 3202800 825.293 -161.031 50.789 -161.031 538.983 73.8136 24.4622 84.5718 -1280.66 GPRESSAVG: 3202800 828.526 -156.907 50.4362 -155.481 550.358 68.9719 25.2357 88.6436 -1277.59 ENERGY: 3202800 6346.6288 12210.0625 5074.5299 242.6157 -113376.0448 1264.1025 1.1927 0.0000 35003.1467 -53233.7660 306.6758 -88236.9127 -53049.4461 307.7525 -12068.6932 -127.3624 456867.5236 27.8735 33.7638 SMD 3202900 -21.3823 -6.78583 -25.6403 0 0 -70.2212 PRESSURE: 3202900 -11495.7 -208.887 399.68 -208.887 -11385.1 73.2683 375.503 75.7816 -12986 GPRESSURE: 3202900 872.078 -191.583 242.058 -4.90842 1153.63 -212.945 133.277 -44.6862 -875.45 PRESSAVG: 3202900 750.932 -144.483 125.067 -144.483 486.575 52.2077 101.699 55.9825 -1283.1 GPRESSAVG: 3202900 747.212 -155.315 127.041 -149.423 495.092 49.8068 98.0409 50.8776 -1281.37 ENERGY: 3202900 6354.3808 12214.5234 5041.7946 236.9621 -113676.0436 1351.0342 1.3360 0.0000 35350.5609 -53125.4516 309.7196 -88476.0125 -52948.6276 308.3192 -11955.6149 383.4198 454855.8418 -15.1981 -13.0209 SMD 3203000 -21.6096 -6.92609 -25.5764 0 0 -74.7301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3203000 -11603.6 -310.444 428.147 -310.444 -12094 125.334 419.075 119.117 -13811.3 GPRESSURE: 3203000 586.032 -151.758 202.512 -162.416 97.9392 -66.5527 252.078 -8.10077 -1764.32 PRESSAVG: 3203000 778.298 -117.825 131.34 -117.825 444.993 111.33 115.414 109.161 -1174.31 GPRESSAVG: 3203000 785.64 -119.513 119.605 -117.002 430.497 118.694 116.277 99.0069 -1177.92 TIMING: 3203000 CPU: 74525.6, 0.0232871/step Wall: 74525.6, 0.0232871/step, 18.0928 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3203000 6398.6898 12270.5931 5060.9451 253.4029 -113244.3110 984.1493 1.4293 0.0000 35272.3485 -53002.7529 309.0344 -88275.1014 -52819.2414 309.5688 -12502.9772 -360.1168 456487.3381 16.3280 12.7403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3203000 WRITING COORDINATES TO DCD FILE AT STEP 3203000 WRITING COORDINATES TO RESTART FILE AT STEP 3203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3203000 FINISHED WRITING RESTART VELOCITIES SMD 3203100 -21.3373 -6.85536 -25.8269 0 0 -57.3974 PRESSURE: 3203100 -11617 156.086 237.433 156.086 -11374.7 -290.962 217.252 -288.9 -13215.7 GPRESSURE: 3203100 714.185 125.297 312.115 105.733 1045.1 -89.8738 268.778 -74.2402 -1036.56 PRESSAVG: 3203100 799.34 -99.6205 130.016 -99.6205 368.169 82.2154 117.383 77.7488 -1179.14 GPRESSAVG: 3203100 797.148 -91.0963 132.118 -98.8888 364.639 75.8046 118.385 90.027 -1175.46 ENERGY: 3203100 6364.6570 12317.1694 5050.8752 257.4535 -113297.1991 1203.9481 1.7504 0.0000 35102.9984 -52998.3470 307.5506 -88101.3454 -52820.2750 308.8818 -12069.1152 240.9090 455545.6016 -3.8767 -4.5592 SMD 3203200 -21.0125 -7.09646 -26.0604 0 0 -41.2399 PRESSURE: 3203200 -11447.4 -92.4262 264.71 -92.4262 -12014.9 -205.294 242.899 -204.459 -13849.6 GPRESSURE: 3203200 945.157 -87.5037 113.064 -63.8254 292.101 1.06528 191.186 -37.173 -1484.09 PRESSAVG: 3203200 603.783 -81.2163 79.5893 -81.2163 462.871 56.1691 56.2655 55.1474 -1058.45 GPRESSAVG: 3203200 602.787 -83.8783 83.5409 -76.4684 467.151 67.6281 59.9811 51.9827 -1057.53 ENERGY: 3203200 6305.8832 12172.8357 5058.3351 239.3631 -113254.3824 1081.3094 2.0304 0.0000 35456.4020 -52938.2236 310.6469 -88394.6255 -52749.8374 308.6620 -12437.3185 -82.2763 456319.6325 2.7353 4.1376 SMD 3203300 -20.8032 -7.10201 -25.9152 0 0 -51.4031 PRESSURE: 3203300 -11410.4 -76.0885 285.187 -76.0885 -11829.7 60.2113 258.535 49.4676 -12911.5 GPRESSURE: 3203300 758.36 -194.076 85.313 -273.408 181.447 -40.0337 129.493 65.1768 -1087.45 PRESSAVG: 3203300 712.949 -30.8167 90.7256 -30.8167 432.055 18.4775 63.7987 16.3036 -1187.8 GPRESSAVG: 3203300 702.666 -23.56 100.78 -41.6285 425.141 12.6958 59.2377 13.6617 -1189.62 ENERGY: 3203300 6334.0079 12395.0321 4977.1339 251.1387 -113332.1037 1260.7006 2.9983 0.0000 35145.1206 -52965.9715 307.9197 -88111.0921 -52782.0153 309.1324 -12050.5262 -49.2152 456086.7808 -14.2646 -20.6055 SMD 3203400 -21.1571 -6.89909 -25.8042 0 0 -59.1857 PRESSURE: 3203400 -11634.9 32.1073 142.478 32.1073 -11847.8 -59.7274 135.866 -81.2847 -13111.5 GPRESSURE: 3203400 613.573 0.693134 -31.8742 -88.9858 263.802 -119.227 0.99503 -102.294 -1246.05 PRESSAVG: 3203400 659.077 -94.4737 209.718 -94.4737 444.436 92.9878 193.131 73.849 -1174.96 GPRESSAVG: 3203400 672.098 -101.325 202.532 -91.7862 440.979 89.0619 192.521 79.7129 -1177.41 ENERGY: 3203400 6352.8790 12365.8518 5080.5135 241.6914 -113047.4151 1031.7141 3.8637 0.0000 34911.4458 -53059.4558 305.8724 -87970.9016 -52875.1155 308.4885 -12198.0585 -122.8933 456994.1789 -23.8148 -21.4452 SMD 3203500 -21.3823 -6.81913 -25.9438 0 0 -49.5524 PRESSURE: 3203500 -11977.9 260.297 100.438 260.297 -11913 376.218 92.105 364.003 -12590.4 GPRESSURE: 3203500 268.981 277.904 30.0404 270.144 200.475 302.366 109.484 260.368 -791.802 PRESSAVG: 3203500 614.162 -34.0133 124.569 -34.0133 486.226 125.404 110.976 108.539 -1099.94 GPRESSAVG: 3203500 609.312 -24.3561 128.242 -36.0388 495.284 129.095 111.804 112.804 -1092.85 ENERGY: 3203500 6393.8660 12120.5446 4994.6032 241.4542 -113570.4314 1325.6654 3.9688 0.0000 35354.1074 -53136.2218 309.7507 -88490.3292 -52944.0029 308.1238 -12160.4350 -107.4487 455555.5085 0.1499 3.9164 SMD 3203600 -21.0245 -6.90053 -26.1392 0 0 -36.0481 PRESSURE: 3203600 -11501.8 365.17 99.3323 365.17 -11364.5 175.648 82.5267 173.194 -12780 GPRESSURE: 3203600 610.026 285.674 56.7893 457.966 647.722 68.6589 47.6002 143.699 -914.873 PRESSAVG: 3203600 615.415 0.229587 71.1993 0.229587 492.287 58.3343 57.7015 51.6436 -1141.5 GPRESSAVG: 3203600 617.251 -10.7427 74.6918 -6.23482 489.444 49.5626 68.6486 43.2172 -1150.12 ENERGY: 3203600 6254.3043 12203.6594 5045.2496 247.3301 -113492.0356 1299.9452 3.1074 0.0000 35213.4447 -53224.9949 308.5183 -88438.4396 -53040.3159 308.6536 -11882.1041 114.2916 456565.3286 -11.2659 -14.4760 SMD 3203700 -20.6831 -6.95818 -25.5458 0 0 -77.3445 PRESSURE: 3203700 -12162.1 48.075 -9.20145 48.075 -11557.4 -237.402 -27.6061 -240.55 -13620.8 GPRESSURE: 3203700 394.852 53.9712 7.17865 74.3462 236.418 -222.2 61.1708 -279.017 -1448.39 PRESSAVG: 3203700 705.04 19.2822 18.5346 19.2822 412.89 71.159 0.536153 68.1117 -1116.66 GPRESSAVG: 3203700 705.702 28.7604 15.2812 15.8142 416.172 78.3907 -10.8872 68.8826 -1102.48 ENERGY: 3203700 6425.7025 12312.2207 5007.3264 238.7654 -113344.6350 969.6177 2.5399 0.0000 35234.2064 -53154.2560 308.7002 -88388.4624 -52975.4701 308.3629 -12446.7906 -272.3728 456872.2475 0.4221 6.4635 SMD 3203800 -21.035 -7.17644 -25.3078 0 0 -93.9505 PRESSURE: 3203800 -11352.2 -13.2812 -97.9973 -13.2812 -12222.3 86.7834 -110.38 83.3537 -13475.9 GPRESSURE: 3203800 791.549 -165.229 -145.45 -199.355 1.95231 -94.8254 -86.1292 71.5262 -1252.05 PRESSAVG: 3203800 802.848 34.0871 93.1913 34.0871 340.261 60.5097 80.5495 57.8744 -1217.04 GPRESSAVG: 3203800 803.57 11.5383 92.5919 43.3521 344.349 59.7617 88.7746 70.1383 -1218.29 ENERGY: 3203800 6351.8640 12268.3005 5085.6946 263.9072 -113574.2683 1169.9165 3.2154 0.0000 35266.9693 -53164.4008 308.9873 -88431.3701 -52974.6662 309.5919 -12350.1414 -152.8508 457120.8229 -24.6435 -23.4574 SMD 3203900 -21.3187 -6.78956 -25.6875 0 0 -67.6406 PRESSURE: 3203900 -11505.3 589.428 -61.0002 589.428 -12202.6 121.715 -71.7154 116.943 -13224.5 GPRESSURE: 3203900 871.912 262.663 -58.4817 224.644 288.154 196.174 -86.2651 52.0679 -978.966 PRESSAVG: 3203900 773.507 18.1231 106.993 18.1231 381.615 110.87 93.6645 105.638 -1089.26 GPRESSAVG: 3203900 772.963 36.2154 100.986 14.6444 376.634 106.588 90.0464 92.3061 -1105.72 ENERGY: 3203900 6425.7543 12167.8901 4969.0515 245.8695 -113640.8313 1432.5417 1.7996 0.0000 35179.3818 -53218.5429 308.2199 -88397.9247 -53026.6815 309.1025 -12310.8224 60.3669 456427.4089 21.9543 14.6265 SMD 3204000 -21.2374 -6.67351 -25.4891 0 0 -81.4944 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3204000 -11539.3 296.208 185.497 296.208 -12466.6 277.052 186.205 284.435 -13376.4 GPRESSURE: 3204000 718.289 1.98236 147.593 97.3044 193.597 233.567 0.152431 186.02 -1372.61 PRESSAVG: 3204000 731.351 151.135 88.7239 151.135 341.525 92.5948 86.183 94.8212 -1079.28 GPRESSAVG: 3204000 731.565 144.936 100.578 151.278 345.146 91.3151 80.8763 102.833 -1074.36 TIMING: 3204000 CPU: 74548.9, 0.0232296/step Wall: 74548.9, 0.0232296/step, 18.0417 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3204000 6270.3548 12143.5661 5008.5202 245.2247 -113254.4718 1154.7432 1.4251 0.0000 35106.3722 -53324.2655 307.5802 -88430.6377 -53140.2706 308.0015 -12460.7784 -153.5751 457642.8290 -2.1352 0.7827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3204000 WRITING COORDINATES TO DCD FILE AT STEP 3204000 WRITING COORDINATES TO RESTART FILE AT STEP 3204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3204000 FINISHED WRITING RESTART VELOCITIES SMD 3204100 -21.127 -6.56274 -25.3496 0 0 -91.2562 PRESSURE: 3204100 -11403.8 546.863 1027.73 546.863 -11568 -170.578 1013.51 -160.539 -12958.2 GPRESSURE: 3204100 840.612 242.112 504.989 18.0885 692.187 -115.707 475.647 -1.35844 -1134.35 PRESSAVG: 3204100 736.326 -5.14586 173.721 -5.14586 363.232 134.138 168.483 144.753 -1042.25 GPRESSAVG: 3204100 734.776 0.575035 163.575 0.109237 364.931 143.02 175.909 140.474 -1042.77 ENERGY: 3204100 6372.6723 12168.2637 4977.1724 225.3963 -113499.0094 1357.0560 2.4104 0.0000 35124.2133 -53271.8251 307.7365 -88396.0383 -53080.3108 308.2788 -11976.6498 132.8146 456833.6732 19.1016 18.9774 SMD 3204200 -21.0019 -6.71905 -24.8266 0 0 -127.662 PRESSURE: 3204200 -11546.2 360.065 598.191 360.065 -11958.7 19.6765 580.974 11.3462 -12973.5 GPRESSURE: 3204200 817.775 169.308 311.409 24.7875 8.89841 115.64 330.411 -188.312 -1219.86 PRESSAVG: 3204200 806.346 50.7202 213.621 50.7202 444.154 0.968733 194.711 0.0386162 -1128.13 GPRESSAVG: 3204200 801.652 42.2077 217.536 43.124 433.293 1.86294 194.664 -7.76423 -1127.86 ENERGY: 3204200 6330.8980 12334.8714 5061.9739 242.3764 -113487.3157 1212.1947 2.6735 0.0000 34991.8804 -53310.4474 306.5771 -88302.3278 -53119.3267 307.5754 -12159.4485 -131.0623 455678.4184 40.7897 35.6945 LDB: ============= START OF LOAD BALANCING ============== 74597.9 LDB: ============== END OF LOAD BALANCING =============== 74597.9 SMD 3204300 -20.8811 -6.59636 -25.1537 0 0 -105.001 PRESSURE: 3204300 -10697.6 -87.7348 176.953 -87.7348 -11288 -89.6621 152.291 -96.722 -12894.2 GPRESSURE: 3204300 1555.69 -176.695 126.746 121.071 883.515 52.2034 79.8135 -126.429 -740.389 PRESSAVG: 3204300 874.327 29.7901 128.959 29.7901 329.205 -9.21426 111.724 -15.9866 -1174.47 GPRESSAVG: 3204300 885.575 32.8333 132.306 37.166 332.467 -12.2593 101.432 -6.76835 -1167.67 ENERGY: 3204300 6296.2244 12161.6769 5029.7691 240.3500 -113677.8939 1518.4517 2.6058 0.0000 35062.8948 -53365.9214 307.1993 -88428.8162 -53172.5420 308.1732 -11626.5812 566.2713 455187.7577 9.6871 16.7904 LDB: ============= START OF LOAD BALANCING ============== 74600.3 LDB: TIME 74600.3 LOAD: AVG 1.54709 MAX 1.60382 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.264 LDB: TIME 74600.3 LOAD: AVG 1.54709 MAX 1.60382 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.264 LDB: ============== END OF LOAD BALANCING =============== 74600.3 SMD 3204400 -21.2884 -6.68437 -25.4565 0 0 -84.0348 PRESSURE: 3204400 -11378.3 109.281 231.678 109.281 -11543.5 203.552 203.487 196.913 -12911.9 GPRESSURE: 3204400 746.938 73.9372 370.053 162.236 814.133 189.88 215.822 -105.884 -906.996 PRESSAVG: 3204400 798.901 20.2597 75.4614 20.2597 252.208 49.1629 51.2409 42.3729 -1129.01 GPRESSAVG: 3204400 794.98 29.6223 69.0543 16.2073 267.728 54.8775 62.442 35.6122 -1134.63 ENERGY: 3204400 6339.1541 12320.1763 5056.0214 249.7201 -113565.9910 1202.4217 4.0633 0.0000 35141.2333 -53253.2007 307.8856 -88394.4340 -53066.0842 307.9835 -11944.5913 218.0251 455607.6203 -25.9682 -23.9743 SMD 3204500 -21.3346 -6.7267 -25.6934 0 0 -67.6442 PRESSURE: 3204500 -11992.3 158.836 12.0614 158.836 -12512.2 61.658 -11.3089 55.7511 -13533.8 GPRESSURE: 3204500 435.532 173.871 -9.31518 201.855 -241.78 -41.9985 -21.5326 -172.484 -1463.93 PRESSAVG: 3204500 830.007 82.8026 64.3668 82.8026 433.459 -24.6643 37.9517 -28.324 -1227.76 GPRESSAVG: 3204500 822.25 79.2801 61.2438 87.0734 423.363 -31.648 34.0146 -8.49651 -1223.24 ENERGY: 3204500 6414.8081 12343.8456 5065.5261 263.7811 -113542.1559 1055.5590 3.1971 0.0000 35094.3209 -53301.1182 307.4746 -88395.4391 -53117.0327 308.8669 -12679.4263 -423.3930 454928.7861 11.9030 7.4566 SMD 3204600 -21.4986 -6.62635 -25.2558 0 0 -98.1153 PRESSURE: 3204600 -11456.7 359.062 -369.706 359.062 -11313.4 -304.154 -378.08 -317.937 -12823.5 GPRESSURE: 3204600 1057.23 309.849 -212.64 283.361 866.811 -297.637 -221.472 -411.248 -868.148 PRESSAVG: 3204600 793.396 139.898 -22.1808 139.898 479.564 -13.9615 -32.2339 -21.4051 -1185.38 GPRESSAVG: 3204600 811.985 134.616 -22.4547 135.139 475.585 -11.682 -36.1879 -34.3167 -1183.74 ENERGY: 3204600 6357.1107 12217.0584 5083.0795 239.4912 -114049.6191 1487.0633 2.4121 0.0000 35332.2831 -53331.1209 309.5595 -88663.4040 -53148.9088 309.2721 -11864.5064 351.9652 453928.2580 29.1926 34.6095 SMD 3204700 -21.4395 -6.43834 -25.0797 0 0 -110.423 PRESSURE: 3204700 -11233.9 31.7143 45.8468 31.7143 -11603.3 86.792 39.4058 72.6885 -13290.9 GPRESSURE: 3204700 988.776 -84.4551 -87.1701 94.8292 510.666 83.4596 134.903 285.945 -1178.63 PRESSAVG: 3204700 727.258 67.3913 -11.5477 67.3913 495.51 -11.7291 -20.0134 -26.695 -1141.07 GPRESSAVG: 3204700 711.747 68.7776 -1.28126 76.1752 499.431 -16.1075 -21.7218 -24.0347 -1141.4 ENERGY: 3204700 6336.0771 12373.1524 5018.1989 251.0280 -113644.7010 1079.6614 2.8972 0.0000 35157.9389 -53425.7471 308.0320 -88583.6860 -53236.3574 308.9959 -12042.7156 106.9386 454986.6010 27.2313 23.2581 SMD 3204800 -21.3624 -6.53411 -25.1605 0 0 -104.877 PRESSURE: 3204800 -12184.1 -46.9338 -37.7546 -46.9338 -11833.5 -105.648 -54.511 -115.109 -14054.4 GPRESSURE: 3204800 403.54 -168.859 15.694 -157.125 307.564 -127.009 57.3384 15.1404 -1521.22 PRESSAVG: 3204800 570.011 25.738 4.7082 25.738 443.349 24.0386 -5.7708 13.3382 -1101.34 GPRESSAVG: 3204800 571.002 33.4203 -3.25577 23.9964 448.08 32.6822 11.0731 12.6296 -1101.83 ENERGY: 3204800 6416.4750 12203.9330 5045.4082 238.6220 -113571.6434 1060.5754 3.6130 0.0000 35175.6130 -53427.4038 308.1868 -88603.0168 -53238.5525 309.6494 -12690.6683 -270.0384 454352.0735 -29.3256 -27.5835 SMD 3204900 -21.898 -6.76208 -25.4827 0 0 -82.5608 PRESSURE: 3204900 -11414 182.765 169.682 182.765 -11734.4 232.437 135.784 222.643 -13321.5 GPRESSURE: 3204900 622.155 46.0001 13.2906 19.8448 215.004 15.3134 22.5169 30.9716 -1213.84 PRESSAVG: 3204900 620.802 67.1273 42.4792 67.1273 426.843 139.72 13.9842 132.089 -1042.84 GPRESSAVG: 3204900 625.384 59.2805 47.8628 60.1258 411.085 128.852 4.29501 129.816 -1045.1 ENERGY: 3204900 6333.9147 12250.1355 5058.4827 239.7690 -113408.7282 1031.4311 3.4384 0.0000 35080.2944 -53411.2623 307.3517 -88491.5567 -53223.8940 308.3827 -12156.6459 -125.5619 454802.9080 1.6004 -2.8786 SMD 3205000 -21.7721 -6.8792 -25.4079 0 0 -87.8277 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3205000 WRITING COORDINATES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3205000 -11756.9 -293.538 85.3546 -293.538 -11493.5 57.6057 51.7587 51.7639 -13114.6 GPRESSURE: 3205000 668.818 121.788 112.417 -63.3406 496.137 72.3875 41.7439 -66.5257 -1058.75 PRESSAVG: 3205000 625.689 54.6484 73.5617 54.6484 372.456 33.8405 41.6869 25.094 -1046.58 GPRESSAVG: 3205000 627.064 63.5679 65.424 52.3094 384.484 40.0928 40.9807 23.9503 -1045.72 TIMING: 3205000 CPU: 74572.1, 0.0232324/step Wall: 74572.1, 0.0232324/step, 18.0373 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3205000 6301.6182 12146.9931 4976.3836 221.4945 -113716.1671 1267.4176 3.1575 0.0000 35328.1794 -53470.9232 309.5235 -88799.1026 -53273.2657 307.8387 -12121.6724 35.4024 454628.8241 -16.1441 -11.3894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3205000 SMD 3205100 -21.5844 -7.14689 -25.2809 0 0 -96.7199 PRESSURE: 3205100 -11758.4 -52.2716 179.246 -52.2716 -11749.8 326.624 159.345 321.237 -13550.1 GPRESSURE: 3205100 967.213 196.87 114.226 72.7798 423.803 398.45 -45.3254 184.899 -967.885 PRESSAVG: 3205100 554.572 70.1833 -78.1055 70.1833 407.518 -23.7057 -106.13 -29.1294 -1017.54 GPRESSAVG: 3205100 561.184 63.5697 -74.0499 65.9228 403.848 -17.1006 -93.6194 -27.7383 -1021.25 ENERGY: 3205100 6466.7021 12219.0419 4992.2252 258.2179 -113478.9047 1097.7097 2.8340 0.0000 35061.1417 -53381.0322 307.1839 -88442.1739 -53198.3887 307.6736 -12352.7754 141.0437 454188.1874 -18.4839 -18.7381 SMD 3205200 -21.256 -7.07176 -25.345 0 0 -92.336 PRESSURE: 3205200 -11552.5 -246.115 176.263 -246.115 -11042.3 -124.719 164.308 -122.965 -13054.7 GPRESSURE: 3205200 867.267 -258.751 29.6814 -144.276 1275.82 119.203 51.8026 11.429 -698.844 PRESSAVG: 3205200 596.754 -0.914821 -5.97697 -0.914821 541.54 -41.5941 -21.7335 -39.1983 -1025.44 GPRESSAVG: 3205200 589.739 1.13916 -7.17779 9.48804 546.512 -41.3146 -35.843 -33.9258 -1025.38 ENERGY: 3205200 6395.4775 12282.5225 5079.8749 221.3140 -113924.7583 1527.0096 2.8972 0.0000 35138.9207 -53276.7419 307.8654 -88415.6626 -53098.1399 308.4133 -11883.1754 481.4155 454117.3948 37.6171 36.9573 SMD 3205300 -20.9362 -7.00175 -25.4341 0 0 -86.2177 PRESSURE: 3205300 -11752 -186.89 172.558 -186.89 -11618.4 -446.128 172.071 -451.594 -13406.9 GPRESSURE: 3205300 547.889 -61.5644 94.072 -88.9236 608.953 -400.966 94.1888 -91.8292 -1369.35 PRESSAVG: 3205300 534.202 -64.4321 62.4065 -64.4321 502.639 37.8686 55.7759 34.1614 -1097.13 GPRESSAVG: 3205300 536.58 -77.4155 71.4584 -62.0484 508.002 29.1268 67.3802 30.4943 -1099.67 ENERGY: 3205300 6352.5209 12266.0356 5076.1235 253.2470 -113770.1536 1357.5207 2.0853 0.0000 35138.3510 -53324.2696 307.8604 -88462.6207 -53136.2569 308.4859 -12259.0698 -70.8363 456083.0509 -20.0968 -18.3623 SMD 3205400 -21.4993 -7.35024 -25.275 0 0 -97.3417 PRESSURE: 3205400 -11694.9 17.6814 543.359 17.6814 -12087.7 -199.435 532.008 -208.214 -13629.3 GPRESSURE: 3205400 915.714 -54.6156 188.398 161.854 193.031 -6.07215 208.711 -65.7257 -1181.53 PRESSAVG: 3205400 714.469 31.9494 167.702 31.9494 583.281 -129.434 160.295 -134.255 -1165.66 GPRESSAVG: 3205400 715.637 39.2502 169.524 24.1095 571.703 -129.139 141.403 -137.105 -1154.31 ENERGY: 3205400 6346.8429 12221.3370 5042.2215 254.2714 -113702.1451 1300.8716 2.0519 0.0000 35167.1962 -53367.3525 308.1131 -88534.5487 -53183.6384 308.4968 -12470.6352 -24.2611 455211.5583 44.0304 44.3425 SMD 3205500 -21.2565 -7.15657 -25.8318 0 0 -58.7213 PRESSURE: 3205500 -11565.8 208.087 382.01 208.087 -11876.9 -418.972 380.548 -422.187 -12857 GPRESSURE: 3205500 848.126 45.3554 75.5453 18.2018 568.496 -139.279 107.989 -138.677 -612.611 PRESSAVG: 3205500 664.466 -35.0346 35.5606 -35.0346 461.524 -79.882 31.0126 -87.4103 -1125.01 GPRESSAVG: 3205500 661.261 -28.6129 31.1796 -36.5377 458.78 -78.6076 50.6401 -87.3604 -1131.37 ENERGY: 3205500 6396.0562 12398.2435 5012.7841 247.9902 -113653.6803 1295.3332 1.7453 0.0000 34982.6907 -53318.8371 306.4966 -88301.5278 -53129.9228 308.5284 -12099.8765 268.0034 454949.3728 0.3278 -3.7779 SMD 3205600 -21.4748 -7.17473 -25.6012 0 0 -74.8146 PRESSURE: 3205600 -11530 182.405 260.376 182.405 -12137.8 165.66 265.414 168.224 -13262.5 GPRESSURE: 3205600 651.047 30.8226 83.9585 58.5296 187.871 75.8794 139.693 173.767 -1398.91 PRESSAVG: 3205600 753.203 50.4832 134.273 50.4832 307.884 50.9874 138.079 51.1331 -1047.47 GPRESSAVG: 3205600 745.058 51.1481 131.912 45.731 314.402 50.5225 130.248 43.7689 -1055.41 ENERGY: 3205600 6294.8477 12347.6898 5032.1108 238.9642 -113406.0442 1086.3366 1.3283 0.0000 35136.4668 -53268.3000 307.8439 -88404.7668 -53082.5879 308.8590 -12310.1059 -186.6636 456728.5972 4.5379 1.3507 SMD 3205700 -21.0552 -7.14104 -25.125 0 0 -107.97 PRESSURE: 3205700 -11702.1 20.0715 -48.6568 20.0715 -12062.4 272.646 -43.4827 266.431 -12788.5 GPRESSURE: 3205700 896.979 -39.2805 44.2905 112.827 597.046 65.0509 -121.028 78.876 -408.209 PRESSAVG: 3205700 651.086 -7.50477 108.077 -7.50477 488.698 18.0934 112.739 15.8129 -1105.48 GPRESSAVG: 3205700 655.983 -17.1268 110.25 10.597 487.489 5.02155 112.605 23.0287 -1100.28 ENERGY: 3205700 6347.1761 12326.0285 4978.2685 241.4635 -114031.4946 1566.3470 1.2721 0.0000 35321.2080 -53249.7308 309.4625 -88570.9388 -53063.5501 309.1374 -12184.3296 361.9386 454620.7677 11.4338 14.3957 SMD 3205800 -21.1177 -6.84134 -25.2791 0 0 -97.3319 PRESSURE: 3205800 -11492.8 -163.749 105.679 -163.749 -12459.7 77.4393 109.646 68.7541 -13643.7 GPRESSURE: 3205800 655.514 -178.066 206.346 -212.017 -16.7402 100.437 119.277 -35.0778 -1241.67 PRESSAVG: 3205800 761.168 -125.865 47.4954 -125.865 360.184 35.1342 49.1425 29.3382 -1124.12 GPRESSAVG: 3205800 761.437 -118.796 45.2774 -124.7 357.995 57.577 42.217 19.6491 -1119.32 ENERGY: 3205800 6425.2317 12337.7061 5033.8530 241.3736 -113741.6354 1350.5498 1.3181 0.0000 35078.7138 -53272.8892 307.3379 -88351.6030 -53085.5163 309.4967 -12532.0661 -200.9663 455364.7443 -0.9230 0.0380 SMD 3205900 -20.9719 -6.69224 -25.0294 0 0 -114.749 PRESSURE: 3205900 -11447.5 -42.277 -208.804 -42.277 -11716.6 29.9812 -200.211 19.8908 -13688.2 GPRESSURE: 3205900 915.036 -94.5125 111.628 36.8766 611.279 141.965 57.0248 26.9714 -1414.4 PRESSAVG: 3205900 858.191 50.4495 0.633934 50.4495 408.955 83.0512 4.3292 70.2825 -1115.57 GPRESSAVG: 3205900 853.309 52.66 0.78073 36.8207 411.593 71.6048 26.8081 71.056 -1120.11 ENERGY: 3205900 6377.9624 12299.7707 5020.1159 253.8868 -113889.0836 1455.6282 1.5925 0.0000 35258.7272 -53221.3999 308.9150 -88480.1271 -53033.1327 308.6703 -12284.0828 37.3067 454409.4581 50.5257 48.2642 SMD 3206000 -20.843 -6.30398 -24.7741 0 0 -132.556 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3206000 -10902.8 342.147 50.9614 342.147 -11693.6 143.622 58.1699 140.755 -12846.1 GPRESSURE: 3206000 1215.22 131.884 43.2908 124.762 906.031 0.93847 171.735 -108.826 -528.787 PRESSAVG: 3206000 843.913 50.6964 -7.63453 50.6964 523.103 129.086 2.75517 120.689 -1269.67 GPRESSAVG: 3206000 842.929 45.542 -11.4194 55.8998 527.488 128.798 -2.96808 118.032 -1264.95 TIMING: 3206000 CPU: 74595.3, 0.0232214/step Wall: 74595.3, 0.0232214/step, 18.0224 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3206000 6376.9177 12242.9978 4994.9569 228.8573 -114071.9357 1667.4259 1.3654 0.0000 35257.7111 -53301.7036 308.9061 -88559.4146 -53114.6024 309.2200 -11814.1964 530.8200 453762.6718 32.4488 35.1570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3206000 WRITING COORDINATES TO DCD FILE AT STEP 3206000 WRITING COORDINATES TO RESTART FILE AT STEP 3206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3206000 FINISHED WRITING RESTART VELOCITIES SMD 3206100 -21.1139 -6.54053 -25.0399 0 0 -114.164 PRESSURE: 3206100 -10805.6 148.173 43.6297 148.173 -12012.9 -34.2705 43.974 -35.4428 -13026.1 GPRESSURE: 3206100 1252.45 90.3941 107.087 112.644 404.379 10.6771 118.007 -65.9504 -943.574 PRESSAVG: 3206100 814.886 29.5817 14.7514 29.5817 368.579 0.34811 21.8264 -3.85654 -1201.2 GPRESSAVG: 3206100 819.938 39.8715 27.4456 30.2146 372.547 -2.66202 20.8161 8.60741 -1210.55 ENERGY: 3206100 6318.7341 12319.7042 5001.2258 233.5444 -113894.8404 1432.0134 1.1936 0.0000 35239.1891 -53349.2358 308.7439 -88588.4249 -53161.0938 309.1293 -11948.1861 237.7524 453392.0105 -5.9108 -6.0224 SMD 3206200 -21.2076 -6.56981 -25.2879 0 0 -96.9984 PRESSURE: 3206200 -10983.4 78.3887 193.717 78.3887 -12017.4 6.91852 192.402 14.2807 -13601.9 GPRESSURE: 3206200 1040.46 -115.014 114.266 90.9115 71.1919 -113.545 53.7943 -17.12 -1307.9 PRESSAVG: 3206200 945.896 8.49614 -25.5712 8.49614 383.818 -23.1411 -27.9397 -20.3347 -1230.72 GPRESSAVG: 3206200 948.992 2.81034 -38.2551 17.0568 376.321 -11.5443 -24.8103 -24.6388 -1229.26 ENERGY: 3206200 6370.9948 12316.9206 4991.6966 248.2651 -113734.7852 1234.6932 0.3685 0.0000 35257.5798 -53314.2666 308.9050 -88571.8465 -53131.0475 309.2755 -12200.8962 -65.4170 453908.0766 32.9963 32.0163 SMD 3206300 -21.0447 -6.57955 -25.5891 0 0 -76.1414 PRESSURE: 3206300 -11517.3 306.656 48.4445 306.656 -11998.5 90.563 56.237 99.1868 -13214.3 GPRESSURE: 3206300 856.507 -103.708 -66.258 61.3388 646.091 -5.37545 -33.7913 -119.882 -1024.93 PRESSAVG: 3206300 890.728 65.6856 -53.5761 65.6856 300.99 0.645965 -50.0036 7.47352 -1229.56 GPRESSAVG: 3206300 884.207 74.8296 -45.9474 47.7426 306.829 -8.51603 -54.1987 13.3261 -1219.97 ENERGY: 3206300 6337.6278 12216.6949 5044.7901 248.8487 -113599.5472 1164.6709 1.0163 0.0000 35220.4062 -53365.4922 308.5793 -88585.8984 -53182.3526 308.8162 -12243.3717 159.2218 454486.0076 -12.6148 -9.6432 SMD 3206400 -20.6085 -6.04997 -25.1469 0 0 -106.934 PRESSURE: 3206400 -11570.2 138.784 -343.373 138.784 -11517.5 48.4665 -336.951 51.8239 -13003.4 GPRESSURE: 3206400 901.822 90.2046 -173.566 -18.449 1072.66 68.3706 -362.069 126.023 -689.729 PRESSAVG: 3206400 771.049 76.7499 -120.398 76.7499 326.52 82.518 -114.977 85.8745 -1178.58 GPRESSAVG: 3206400 774.237 60.7812 -133.561 87.9433 321.46 85.8785 -112.241 80.9703 -1179.87 ENERGY: 3206400 6453.4543 12246.0150 5020.4024 228.7662 -113741.4649 1249.1429 1.1109 0.0000 35136.0274 -53406.5456 307.8400 -88542.5731 -53222.8937 308.5321 -12030.3742 428.2516 454428.5159 -27.0036 -28.0584 SMD 3206500 -21.4559 -5.72654 -24.5713 0 0 -146.994 PRESSURE: 3206500 -12048 175.737 -42.3247 175.737 -12138.5 -143.102 -39.3359 -145.415 -12905.2 GPRESSURE: 3206500 385.168 251.328 -34.5077 203.703 360.3 124.801 -151.001 -33.3541 -976.665 PRESSAVG: 3206500 700.932 134.862 18.7599 134.862 360.716 63.6071 25.2903 65.379 -1121.09 GPRESSAVG: 3206500 700.083 146.379 27.1585 131.719 356.356 71.3713 16.9723 65.6855 -1120.58 ENERGY: 3206500 6339.6234 12272.0028 5053.5529 237.3858 -113416.4654 1051.8588 0.7858 0.0000 35023.4002 -53437.8556 306.8533 -88461.2558 -53250.9330 308.2479 -12363.8984 -77.0661 455049.8491 -19.8129 -21.3814 SMD 3206600 -21.5341 -6.29909 -24.8183 0 0 -129.904 PRESSURE: 3206600 -11767 66.3017 -241.365 66.3017 -12536.5 180.359 -242.288 188.931 -13482.8 GPRESSURE: 3206600 250.555 111.802 -253.755 147.806 -68.1285 63.1808 -272.014 61.4551 -1326.23 PRESSAVG: 3206600 813.394 100.414 -64.6017 100.414 260.211 -14.547 -63.7744 -11.1717 -1082.88 GPRESSAVG: 3206600 811.766 95.6305 -55.9597 93.1904 255.985 -21.1729 -62.4196 -13.1842 -1081.53 ENERGY: 3206600 6349.9034 12405.5815 5045.2542 257.0524 -113390.5216 992.4263 0.8174 0.0000 34865.5805 -53473.9060 305.4705 -88339.4865 -53289.5872 307.8580 -12595.3959 -381.2681 454831.1206 -3.0925 -4.5941 SMD 3206700 -21.4118 -6.65492 -24.9458 0 0 -121.113 PRESSURE: 3206700 -11654.6 259.528 113.206 259.528 -12563.5 38.7518 99.9959 42.6732 -13651.1 GPRESSURE: 3206700 564.918 219.6 73.3006 146.413 -2.48252 9.7273 -91.5154 164.882 -1500.69 PRESSAVG: 3206700 801.532 171.448 -11.5734 171.448 184.597 130.531 -24.3144 134.785 -954.824 GPRESSAVG: 3206700 795.62 175.086 -12.9392 172.096 193.008 127.351 -16.0006 132.5 -959.275 ENERGY: 3206700 6450.6674 12165.2977 5009.5811 225.2994 -113487.0749 1069.2154 1.6141 0.0000 35139.9023 -53425.4974 307.8740 -88565.3997 -53244.3770 307.9655 -12623.0514 -312.7518 453860.9632 10.4351 9.7843 SMD 3206800 -22.2409 -6.91154 -25.2444 0 0 -100.439 PRESSURE: 3206800 -11306.6 713.004 -171.878 713.004 -11895.7 -98.1724 -174.743 -98.545 -12554.5 GPRESSURE: 3206800 832.431 652.376 -57.9666 574.884 23.8574 -13.6059 -49.7176 230.402 -620.148 PRESSAVG: 3206800 755.079 125.512 48.8283 125.512 219.374 35.8897 42.96 36.8285 -1011.66 GPRESSAVG: 3206800 764.916 108.731 45.1401 129.022 209.392 42.3317 33.4502 39.3756 -1009.32 ENERGY: 3206800 6367.2187 12163.5770 5067.3820 243.5347 -113734.7336 1295.1953 2.6166 0.0000 35183.2995 -53411.9099 308.2542 -88595.2093 -53224.0858 308.4631 -11918.9063 78.7133 454189.4126 -12.4019 -11.6693 SMD 3206900 -22.2326 -6.74805 -25.2486 0 0 -100.219 PRESSURE: 3206900 -11362.8 479.757 100.039 479.757 -12005.6 -169.18 102.58 -167.616 -12651.8 GPRESSURE: 3206900 847.472 342.441 223.279 241.161 68.0408 157.046 152.503 -105.178 -782.383 PRESSAVG: 3206900 829.129 121.499 80.0489 121.499 82.0098 108.514 75.8994 109.113 -910.864 GPRESSAVG: 3206900 826.724 125.52 79.6589 127.644 93.7349 107.721 77.9676 107.607 -917.879 ENERGY: 3206900 6318.9778 12151.8694 5014.5424 233.0880 -113592.5512 1171.3052 1.5171 0.0000 35402.4475 -53298.8039 310.1742 -88701.2514 -53108.1559 308.4826 -12006.7662 44.3766 455203.9083 0.0915 0.8599 SMD 3207000 -21.8872 -6.84746 -24.855 0 0 -127.632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3207000 -11449.7 -98.4278 -155.444 -98.4278 -12113.3 47.8484 -137.709 54.6239 -13328.6 GPRESSURE: 3207000 928.981 75.4506 61.5882 53.077 306.468 8.04074 219.944 115.05 -986.963 PRESSAVG: 3207000 803.509 117.725 -12.2261 117.725 217.332 36.4162 -5.43353 38.3544 -988.018 GPRESSAVG: 3207000 810.568 120.433 -19.902 116.125 218.701 36.1335 -2.4181 42.2083 -981.078 TIMING: 3207000 CPU: 74618.6, 0.0232761/step Wall: 74618.6, 0.0232761/step, 18.0584 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3207000 6494.5078 12127.5271 5055.5436 246.4337 -113775.7038 1298.7347 2.8200 0.0000 35307.6472 -53242.4896 309.3436 -88550.1368 -53058.1847 309.2030 -12297.2135 82.8288 454860.5747 10.9410 16.0635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3207000 WRITING COORDINATES TO DCD FILE AT STEP 3207000 WRITING COORDINATES TO RESTART FILE AT STEP 3207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3207000 FINISHED WRITING RESTART VELOCITIES SMD 3207100 -21.7249 -6.54541 -25.3112 0 0 -96.0079 PRESSURE: 3207100 -11903.3 137.531 293.607 137.531 -12236.5 261.485 312.731 257.822 -13402.3 GPRESSURE: 3207100 405.075 92.1228 182.856 137.984 83.8395 169.369 191.898 289.998 -1429.99 PRESSAVG: 3207100 781.284 137.128 0.378904 137.128 422.071 110.013 16.0107 110.25 -1117.49 GPRESSAVG: 3207100 773.636 135.01 9.8341 136.593 421.907 101.645 17.7937 117.519 -1123.95 ENERGY: 3207100 6398.7762 12299.7549 5048.4199 236.1477 -113274.7655 952.9842 3.9466 0.0000 35144.1693 -53190.5667 307.9114 -88334.7360 -53003.0058 308.4997 -12514.0324 -313.6923 455644.3874 28.6211 23.8633 SMD 3207200 -21.2119 -6.19446 -25.2552 0 0 -99.9665 PRESSURE: 3207200 -11568.9 2.39259 -85.9213 2.39259 -12125.2 13.7214 -65.515 9.11223 -12742.9 GPRESSURE: 3207200 664.231 103.269 -236.945 -4.50826 340.427 38.8181 -229.379 125.862 -863.17 PRESSAVG: 3207200 695.329 104.708 47.585 104.708 388.409 50.6172 65.1558 49.5422 -1098.39 GPRESSAVG: 3207200 699.094 110.235 35.0364 93.4873 389.86 54.6137 51.296 43.4134 -1103.24 ENERGY: 3207200 6248.9945 12279.9559 5041.5007 257.7138 -113410.6203 1183.0325 3.5364 0.0000 35190.8187 -53205.0678 308.3201 -88395.8865 -53019.5289 308.8280 -12145.6657 47.1626 454729.3230 -4.8826 -4.7634 SMD 3207300 -20.9805 -6.20298 -24.991 0 0 -118.393 PRESSURE: 3207300 -11349 146.129 313.911 146.129 -12123.1 -91.1972 317.699 -97.7208 -12925.9 GPRESSURE: 3207300 785.674 100.2 241.157 96.9789 408.742 -8.81517 39.3443 -116.431 -776.079 PRESSAVG: 3207300 734.582 77.0959 26.9673 77.0959 291.211 117.806 36.3365 113.489 -981.05 GPRESSAVG: 3207300 734.883 73.543 38.6693 90.0407 280.897 113.942 41.3649 113.733 -973.375 ENERGY: 3207300 6455.7766 12321.8501 5100.4746 259.4111 -113469.6906 1084.5397 1.4812 0.0000 35065.1259 -53181.0314 307.2188 -88246.1573 -52996.4148 308.1260 -12132.6808 139.4460 455060.0923 14.9143 14.1348 SMD 3207400 -21.3156 -6.61432 -25.1572 0 0 -106.917 PRESSURE: 3207400 -12218.6 206.952 236.218 206.952 -12107.6 -288.436 226.725 -291.917 -13497.4 GPRESSURE: 3207400 -53.4633 167.852 198.118 122.901 6.48578 -305.111 84.6275 -225.905 -1564.71 PRESSAVG: 3207400 667.68 131.773 25.1792 131.773 368.187 41.6976 21.1511 37.7831 -979.912 GPRESSAVG: 3207400 666.096 137.73 18.8983 129.897 367.031 41.4427 22.0722 34.9091 -980.459 ENERGY: 3207400 6389.5017 12253.3698 5083.8125 250.0288 -113361.7971 1012.7701 2.1442 0.0000 35210.7847 -53159.3852 308.4950 -88370.1699 -52977.2704 309.1225 -12607.8946 -537.2292 455183.3757 18.6519 17.5563 SMD 3207500 -21.5952 -6.52914 -25.4971 0 0 -83.3696 PRESSURE: 3207500 -11672.2 -352.159 -264.581 -352.159 -11731.3 -204.89 -269.935 -214.512 -12383.2 GPRESSURE: 3207500 658.15 -141.32 -59.6438 15.9048 466.172 -87.8975 -266.042 46.1252 -524.959 PRESSAVG: 3207500 544.408 71.0999 0.121071 71.0999 436.053 38.4523 -6.14307 33.0965 -948.482 GPRESSAVG: 3207500 541.019 76.0049 5.18879 67.5119 431.819 43.9557 -5.92273 42.0643 -949.695 ENERGY: 3207500 6400.0445 12189.2225 5004.8523 241.9189 -113308.5382 957.7265 1.2337 0.0000 35289.7334 -53223.8066 309.1867 -88513.5400 -53040.2098 309.1412 -11928.9215 199.7876 454641.7750 10.6596 7.7146 SMD 3207600 -21.5921 -6.52174 -25.4375 0 0 -87.5802 PRESSURE: 3207600 -11477.8 226.358 110.969 226.358 -12005.9 62.0602 113.665 54.7644 -13300.9 GPRESSURE: 3207600 618.111 82.2898 43.3036 -47.1669 -112.039 -2.86972 -31.4073 -135.884 -1154.71 PRESSAVG: 3207600 713.4 71.4965 48.4272 71.4965 341.644 100.154 47.4468 92.1309 -1014.36 GPRESSAVG: 3207600 725.341 58.0929 43.7219 60.5221 349.547 99.8331 48.2145 85.3462 -1013.58 ENERGY: 3207600 6494.9052 12260.8859 5079.3154 255.2534 -113412.3200 965.5024 1.1673 0.0000 35071.5258 -53283.7646 307.2749 -88355.2904 -53100.3581 308.7867 -12261.5328 -216.2136 454412.0262 13.5621 20.4354 SMD 3207700 -21.6973 -6.32562 -25.162 0 0 -106.79 PRESSURE: 3207700 -11592.3 444.871 343.673 444.871 -11519.1 -12.1006 342.713 -5.81572 -13371.7 GPRESSURE: 3207700 697.326 138.129 164.379 118.845 608.904 184.696 346.617 -29.9431 -1388.28 PRESSAVG: 3207700 688.484 157.907 -27.9273 157.907 318.382 6.82837 -23.4787 5.75761 -1083.84 GPRESSAVG: 3207700 677.869 165.029 -16.5563 159.281 327.751 4.49705 -32.7481 2.36753 -1084.69 ENERGY: 3207700 6322.6459 12270.1627 5042.9361 254.9450 -113592.2984 1139.1552 1.4686 0.0000 35148.1597 -53412.8252 307.9463 -88560.9849 -53228.5690 307.8085 -12161.0617 -27.3486 454735.3507 -25.6595 -26.3585 SMD 3207800 -21.3736 -6.45541 -25.1791 0 0 -105.672 PRESSURE: 3207800 -11864.8 397.351 190.154 397.351 -11577.8 -138.426 191.998 -137.699 -12952.8 GPRESSURE: 3207800 833.282 107.513 -34.79 295.571 716.139 0.870617 158.106 132.098 -1014.05 PRESSAVG: 3207800 583.083 115.752 203.747 115.752 332.679 14.3236 207.368 17.9306 -936.106 GPRESSAVG: 3207800 592.01 111.169 193.964 117.595 324.755 14.5044 217.78 23.6931 -933.955 ENERGY: 3207800 6399.7040 12279.6470 5069.5595 268.0328 -113766.8486 1412.2948 1.8233 0.0000 35058.7012 -53277.0859 307.1625 -88335.7871 -53089.2868 307.5432 -12131.7787 178.4569 454899.0765 -6.7812 -5.7300 SMD 3207900 -21.1899 -6.10699 -25.2355 0 0 -101.821 PRESSURE: 3207900 -11836.9 88.1261 499.463 88.1261 -12069.2 -104.793 511.266 -110.151 -12706.4 GPRESSURE: 3207900 774.968 -144.631 121.209 -105.907 286.7 -9.00847 251.55 -2.51946 -610.689 PRESSAVG: 3207900 712.008 50.8419 157.492 50.8419 264.156 -77.7961 162.918 -78.5299 -987.924 GPRESSAVG: 3207900 713.623 61.1777 153.884 51.4454 264.478 -73.3616 164.724 -83.583 -985.623 ENERGY: 3207900 6405.8432 12405.9534 5040.3629 231.7321 -113559.9871 1157.1643 1.3424 0.0000 35076.6874 -53240.9014 307.3201 -88317.5888 -53054.9338 308.2546 -12204.1359 150.3262 454464.7201 -3.9198 -2.5076 SMD 3208000 -21.4877 -6.31696 -24.9426 0 0 -122.242 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3208000 -12027.7 -13.4905 135.059 -13.4905 -12281.4 -66.5357 145.509 -72.6149 -13938.2 GPRESSURE: 3208000 318.441 -89.1743 57.6431 -108.633 -146.434 -44.3067 9.51571 49.5991 -1755.44 PRESSAVG: 3208000 705.202 17.2652 167.766 17.2652 289.894 106.518 179.821 101.065 -1012.87 GPRESSAVG: 3208000 702.373 17.979 170.795 19.8768 287.423 109.832 181.015 88.8466 -1018.26 TIMING: 3208000 CPU: 74641.9, 0.0232598/step Wall: 74641.9, 0.0232598/step, 18.0393 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3208000 6394.2348 12354.4885 5022.4983 238.0326 -113642.2110 1089.8924 1.5391 0.0000 35258.9556 -53282.5696 308.9170 -88541.5252 -53097.3202 308.3348 -12749.1054 -527.8095 454831.3512 -5.9255 -9.4895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3208000 WRITING COORDINATES TO DCD FILE AT STEP 3208000 WRITING COORDINATES TO RESTART FILE AT STEP 3208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3208000 FINISHED WRITING RESTART VELOCITIES SMD 3208100 -21.6983 -6.30888 -24.7775 0 0 -133.781 PRESSURE: 3208100 -11111.1 270.594 147.207 270.594 -11133.5 275.915 162.572 258.854 -13033.4 GPRESSURE: 3208100 1213.32 -6.23631 33.8243 127.442 1125.28 224.356 101.645 144.662 -941.37 PRESSAVG: 3208100 902.55 61.4186 90.9991 61.4186 375.447 -69.2717 103.507 -78.2769 -1171.51 GPRESSAVG: 3208100 896.984 54.588 93.2009 63.1698 377.541 -79.8914 100.104 -68.2466 -1171.61 ENERGY: 3208100 6326.8860 12310.5718 5018.6311 245.0069 -113799.8177 1398.9211 2.6776 0.0000 35233.5971 -53263.5260 308.6949 -88497.1230 -53076.7258 308.7696 -11759.3309 465.7463 453574.5949 35.4959 34.3057 SMD 3208200 -21.4762 -6.60123 -25.2857 0 0 -98.5394 PRESSURE: 3208200 -11933.4 66.5996 325.013 66.5996 -12301.1 242.677 333.187 227.558 -13376.2 GPRESSURE: 3208200 545.292 203.696 97.0148 -141.959 333.256 259.317 251.652 87.3786 -1128.8 PRESSAVG: 3208200 765.009 53.4862 172.773 53.4862 357.878 120.339 184.806 105.396 -1118.19 GPRESSAVG: 3208200 767.835 60.014 173.918 62.9185 367.038 119.461 185.131 101.875 -1111.56 ENERGY: 3208200 6411.4908 12293.4844 5043.6901 247.5555 -113731.4677 1215.3525 1.9011 0.0000 35211.5773 -53306.4160 308.5019 -88517.9933 -53127.1599 308.5155 -12536.9089 -83.4170 454647.9480 1.5673 7.7708 LDB: ============= START OF LOAD BALANCING ============== 74690.9 LDB: ============== END OF LOAD BALANCING =============== 74690.9 SMD 3208300 -21.4792 -6.46207 -25.5151 0 0 -82.6735 PRESSURE: 3208300 -11616.2 245.636 -24.4358 245.636 -12043.4 105.021 -18.2621 98.7752 -13524.5 GPRESSURE: 3208300 813.865 27.6809 33.609 193.174 368.614 244.293 -141.106 209.778 -1314.92 PRESSAVG: 3208300 773.164 117.978 53.9558 117.978 380.96 114.395 59.0177 101.616 -1151.38 GPRESSAVG: 3208300 769.054 118.16 56.5226 108.423 379.719 120.679 63.4366 104.252 -1152.68 ENERGY: 3208300 6478.0277 12422.4256 5099.6363 263.6484 -114073.0381 1351.9555 1.8162 0.0000 35251.1043 -53204.4241 308.8483 -88455.5283 -53018.6373 308.9684 -12394.7064 -44.1471 454556.7140 0.9146 -1.3038 LDB: ============= START OF LOAD BALANCING ============== 74693.3 LDB: TIME 74693.3 LOAD: AVG 1.54215 MAX 1.59485 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26164 LDB: TIME 74693.3 LOAD: AVG 1.54215 MAX 1.59485 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26164 LDB: ============== END OF LOAD BALANCING =============== 74693.3 SMD 3208400 -21.7044 -6.59066 -24.8913 0 0 -126.081 PRESSURE: 3208400 -11772.3 4.92306 194.638 4.92306 -12029.3 -79.2062 188.894 -70.7418 -13266 GPRESSURE: 3208400 733.92 -118.676 78.7889 -7.00104 633.806 -123.575 100.232 -108.288 -1257.24 PRESSAVG: 3208400 789.838 11.466 114.884 11.466 399.207 17.959 112.974 20.8354 -1012.71 GPRESSAVG: 3208400 789.964 1.2683 114.68 13.329 392.019 10.933 111.791 16.0013 -1020.83 ENERGY: 3208400 6452.0244 12207.9519 5106.5519 258.7485 -113844.8892 1403.7052 3.4473 0.0000 35151.6939 -53260.7661 307.9773 -88412.4600 -53071.2012 309.0869 -12355.8477 36.8301 454447.7342 58.7769 53.7189 SMD 3208500 -21.6308 -6.53984 -24.8233 0 0 -130.879 PRESSURE: 3208500 -11352.3 -201.549 126.699 -201.549 -11652.9 -82.3854 134.295 -76.0891 -13467.1 GPRESSURE: 3208500 731.565 31.8212 -235.129 -26.3999 558.282 -16.4192 71.0574 65.8901 -1243.21 PRESSAVG: 3208500 654.724 133.417 62.1768 133.417 356.481 116.584 68.0538 124.828 -1097.15 GPRESSAVG: 3208500 665.62 137.796 58.041 125.27 349.545 123.675 66.3595 120.922 -1093.87 ENERGY: 3208500 6409.9607 12268.3455 5009.2990 229.6562 -113516.9734 1302.1889 2.8659 0.0000 35079.2544 -53215.4028 307.3426 -88294.6572 -53026.5395 308.3436 -12157.4376 15.5464 454394.6544 -28.6497 -26.2348 SMD 3208600 -21.0386 -6.88891 -25.5157 0 0 -82.8377 PRESSURE: 3208600 -11433 281.843 396.95 281.843 -11522 -101.563 397.814 -98.3108 -13016.8 GPRESSURE: 3208600 965.389 171.578 98.1846 183.498 761.878 -125.01 172.089 -21.8394 -772.795 PRESSAVG: 3208600 753.007 106.13 59.1217 106.13 424.751 12.4457 65.4026 18.4589 -1176.96 GPRESSAVG: 3208600 749.886 110.573 45.951 102.615 430.327 18.9059 61.3265 32.8128 -1172.83 ENERGY: 3208600 6375.6848 12307.3209 5029.9232 258.1903 -113788.0165 1257.9886 2.2101 0.0000 35385.1037 -53171.5948 310.0223 -88556.6984 -52989.1050 309.3593 -11990.6056 318.1576 453024.9661 0.2658 2.4602 SMD 3208700 -21.0862 -7.02659 -25.4948 0 0 -84.3594 PRESSURE: 3208700 -11966.9 -3.63805 -267.405 -3.63805 -12178.2 199.687 -267.35 201.745 -13708.8 GPRESSURE: 3208700 449.152 -103.273 -166.832 -106.678 -26.3493 78.5862 -108.214 58.5893 -1663.22 PRESSAVG: 3208700 803.91 -7.70334 -35.2754 -7.70334 342.656 95.924 -39.5969 96.6153 -1115.83 GPRESSAVG: 3208700 790.538 -17.9465 -20.4159 5.60076 348.304 92.557 -28.3484 91.1613 -1116.72 ENERGY: 3208700 6409.3077 12238.7633 5011.6677 248.6936 -113776.0088 1097.6617 2.3422 0.0000 35514.3213 -53253.2514 311.1544 -88767.5727 -53061.0620 310.5299 -12617.9803 -413.4736 454422.2981 10.2460 7.3739 SMD 3208800 -21.3227 -6.89284 -25.1936 0 0 -105.361 PRESSURE: 3208800 -11942.4 116.514 46.348 116.514 -11758.9 86.8271 35.3841 90.7426 -13395.7 GPRESSURE: 3208800 613.568 -10.0295 -24.1518 89.9692 256.054 -18.39 127.387 139.791 -1265.81 PRESSAVG: 3208800 676.407 133.469 -58.5671 133.469 356.313 117.155 -60.3331 119.433 -1038.72 GPRESSAVG: 3208800 689.295 132.797 -61.1676 131.245 352.769 111.707 -65.6834 103.332 -1044.91 ENERGY: 3208800 6465.3291 12164.0438 5031.5538 249.2754 -113726.6629 1345.6095 3.2100 0.0000 35227.8389 -53239.8024 308.6444 -88467.6413 -53055.4961 308.8259 -12365.6419 -132.0612 454807.4916 -2.0005 -0.9480 SMD 3208900 -21.4761 -7.07164 -25.288 0 0 -98.8669 PRESSURE: 3208900 -11744.6 -112.653 83.2422 -112.653 -12030.2 49.1552 82.3527 63.1838 -13250.2 GPRESSURE: 3208900 738.047 117.847 90.4937 -96.0512 319.28 161.254 -32.6724 254.235 -944.611 PRESSAVG: 3208900 640.574 22.2957 41.5162 22.2957 341.609 -18.4198 36.6649 -9.81966 -1047.84 GPRESSAVG: 3208900 642.883 30.646 43.3564 26.8032 346.785 -20.3431 22.2412 10.4869 -1047.77 ENERGY: 3208900 6416.4011 12226.7975 5026.4377 238.1376 -113578.0904 1253.5986 1.9930 0.0000 35184.6299 -53230.0951 308.2658 -88414.7249 -53044.3884 308.5064 -12341.6868 37.5724 455397.3737 -21.8872 -19.3677 SMD 3209000 -21.4024 -7.14802 -25.6283 0 0 -75.2947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3209000 -11854.4 -206.179 132.263 -206.179 -11780.7 166.325 129.86 176.829 -13367.8 GPRESSURE: 3209000 811.601 -107.709 91.952 -38.6691 643.285 284.871 13.4995 406.565 -1150.61 PRESSAVG: 3209000 714.23 67.5593 45.9216 67.5593 369.705 127.797 45.3678 140.591 -1141.57 GPRESSAVG: 3209000 711.251 74.7754 43.3767 66.0779 372.874 124.494 58.2581 137.483 -1135.09 TIMING: 3209000 CPU: 74665.2, 0.0233056/step Wall: 74665.2, 0.0233056/step, 18.0683 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3209000 6443.5328 12332.0813 5020.5539 254.6818 -113453.6119 1177.1694 1.7719 0.0000 35048.6055 -53175.2152 307.0741 -88223.8207 -52994.6817 308.5599 -12334.2813 101.4254 455274.3226 -19.2103 -16.9888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3209000 WRITING COORDINATES TO DCD FILE AT STEP 3209000 WRITING COORDINATES TO RESTART FILE AT STEP 3209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3209000 FINISHED WRITING RESTART VELOCITIES SMD 3209100 -21.602 -7.17108 -25.2142 0 0 -104.137 PRESSURE: 3209100 -11911.2 109.057 247.227 109.057 -12038 279.731 246.835 291.509 -12822.6 GPRESSURE: 3209100 629.574 89.4781 128.335 -11.2937 530.212 109.332 35.8152 202.167 -868.327 PRESSAVG: 3209100 651.125 42.2798 154.181 42.2798 426.551 38.0343 150.076 51.371 -1094.28 GPRESSAVG: 3209100 638.313 35.857 153.935 41.262 427.513 38.7148 150.05 54.1142 -1098.53 ENERGY: 3209100 6318.4860 12407.3136 5048.4948 253.4984 -113671.7264 1320.3598 1.2593 0.0000 35168.6273 -53153.6872 308.1256 -88322.3145 -52967.2000 310.1994 -12257.2865 97.1529 453514.0068 -5.5343 -10.9010 SMD 3209200 -21.7631 -7.00165 -25.6951 0 0 -70.7895 PRESSURE: 3209200 -11633 50.2607 270.896 50.2607 -12164.5 0.419562 264.611 6.55682 -13036 GPRESSURE: 3209200 647.476 355.291 145.106 106.738 433.615 -143.077 260.346 -218.016 -844.013 PRESSAVG: 3209200 685.269 46.4294 105.148 46.4294 489.892 92.7118 98.57 102.487 -1083.41 GPRESSAVG: 3209200 684.827 45.3153 98.3431 44.7213 486.922 95.7896 96.8039 95.7159 -1085.01 ENERGY: 3209200 6319.0294 12308.5937 5026.6569 249.1328 -113583.8916 1167.7657 1.7221 0.0000 35403.1487 -53107.8423 310.1804 -88510.9910 -52916.1525 309.4547 -12277.8162 79.0258 453231.2585 30.5847 28.9142 SMD 3209300 -21.6907 -7.34621 -25.5456 0 0 -81.2455 PRESSURE: 3209300 -11511.2 195.506 -16.1341 195.506 -11954.5 116.432 -32.2937 122.928 -13920.9 GPRESSURE: 3209300 571.378 262.068 35.2395 174.731 431.834 130.339 59.738 -23.3185 -1621.88 PRESSAVG: 3209300 695.785 159.097 46.2445 159.097 581.851 140.651 35.8698 144.982 -1216.76 GPRESSAVG: 3209300 693.623 153.315 63.8606 157.034 568.644 144.781 34.5633 143.097 -1212.38 ENERGY: 3209300 6442.8558 12298.2139 5067.6743 253.5909 -113385.5834 1034.5291 3.1885 0.0000 35255.9481 -53029.5828 308.8907 -88285.5310 -52844.5164 310.2166 -12462.1949 -206.2237 454149.4450 20.2904 16.6287 SMD 3209400 -21.6153 -7.15501 -25.9798 0 0 -51.1522 PRESSURE: 3209400 -11163.6 156.242 -69.5116 156.242 -11855.2 363.332 -92.156 367.299 -12913.7 GPRESSURE: 3209400 972.937 82.2421 -93.2154 126.032 520.724 287.68 -84.0194 231.203 -690.117 PRESSAVG: 3209400 714.98 96.0345 65.9136 96.0345 510.694 74.216 46.9354 80.8903 -1193.86 GPRESSAVG: 3209400 722.91 96.3745 64.7121 106.12 514.348 77.3775 54.4658 92.3577 -1194.1 ENERGY: 3209400 6418.5002 12224.6329 5043.6521 251.3713 -113524.3902 1290.7133 2.1278 0.0000 35171.2115 -53122.1811 308.1483 -88293.3927 -52937.6338 309.7775 -11977.5360 267.8483 454159.4544 10.6039 14.3863 SMD 3209500 -21.9273 -7.18188 -25.769 0 0 -65.8656 PRESSURE: 3209500 -10843.6 361.161 213.353 361.161 -12310.9 310.213 197.807 321.204 -13572.8 GPRESSURE: 3209500 787.021 63.3541 50.1259 181.574 120.614 62.1838 94.9836 222.865 -1294.02 PRESSAVG: 3209500 687.224 111.278 81.6824 111.278 515.865 64.4659 58.7532 72.6094 -1276.38 GPRESSAVG: 3209500 684.435 107.709 68.443 102.909 520.67 59.8189 57.1064 70.8936 -1278.63 ENERGY: 3209500 6313.6933 12279.8713 5023.8052 248.3217 -113313.9872 1021.0808 2.6077 0.0000 35382.2298 -53042.3772 309.9971 -88424.6071 -52849.9037 309.6475 -12242.4321 -128.7949 455269.2602 -24.4288 -24.5100 SMD 3209600 -21.8373 -7.53692 -25.6174 0 0 -76.468 PRESSURE: 3209600 -11121.9 -150.473 289.709 -150.473 -11939.8 15.6625 274.896 24.2849 -13639.3 GPRESSURE: 3209600 957.833 -115.07 19.9633 27.2777 512.954 -81.9005 41.6962 169.344 -1524.01 PRESSAVG: 3209600 787.015 35.1781 58.6582 35.1781 445.715 140.28 41.363 150.65 -1131.96 GPRESSAVG: 3209600 796.414 35.4268 66.6467 43.3582 443.594 136.982 35.7727 150.495 -1136.78 ENERGY: 3209600 6440.4523 12410.6201 5010.8022 251.8509 -113531.4238 1157.9716 2.2837 0.0000 35240.7719 -53016.6711 308.7577 -88257.4430 -52833.9093 309.3958 -12233.6853 -17.7412 455630.8764 33.5909 34.4094 SMD 3209700 -22.2881 -7.41246 -25.7642 0 0 -66.3362 PRESSURE: 3209700 -11741.1 27.9497 159.14 27.9497 -11659.8 294.164 149.51 296.193 -13590.5 GPRESSURE: 3209700 619.364 36.407 97.3056 62.7931 311.164 179.475 -64.5098 229.096 -1431.02 PRESSAVG: 3209700 659.721 60.057 12.266 60.057 501.021 128.376 -2.19668 135.032 -1170.88 GPRESSAVG: 3209700 650.448 64.3956 16.9543 55.6479 497.582 123.229 6.85175 133.407 -1163.2 ENERGY: 3209700 6355.4723 12327.3113 5003.8252 238.7790 -113653.3305 1252.8834 1.2337 0.0000 35420.5605 -53053.2651 310.3329 -88473.8257 -52862.2070 310.1945 -12330.4600 -166.8304 455718.6282 -3.3784 -5.0573 SMD 3209800 -22.0003 -7.36966 -25.708 0 0 -70.3129 PRESSURE: 3209800 -10979.6 -25.9766 -81.6141 -25.9766 -11112.2 267.886 -82.7456 277.185 -13261.5 GPRESSURE: 3209800 1214.84 88.8343 110.53 97.3451 990.661 327.59 48.8201 184.05 -1142.32 PRESSAVG: 3209800 720.465 109.491 127.658 109.491 462.17 173.827 122.06 180.157 -1137.57 GPRESSAVG: 3209800 720.777 115.138 123.459 103.751 463.099 176.487 122.312 180.162 -1144.48 ENERGY: 3209800 6364.4161 12443.8050 5001.4709 238.5755 -113748.8221 1460.9000 1.5292 0.0000 35171.8870 -53066.2385 308.1542 -88238.1255 -52883.2129 309.3403 -11784.4776 354.3946 455580.0772 15.0223 13.1329 SMD 3209900 -22.1071 -7.3985 -25.9593 0 0 -52.9212 PRESSURE: 3209900 -11562.7 26.2646 -169.399 26.2646 -11977.9 219.733 -175.136 226.137 -13262.4 GPRESSURE: 3209900 713.114 128.655 -70.7408 -38.4789 257.15 432.543 103.164 193.271 -1335.52 PRESSAVG: 3209900 694.464 16.1765 -64.5257 16.1765 381.493 188.657 -65.5215 196.712 -1122.41 GPRESSAVG: 3209900 697.366 19.1733 -62.8536 21.5486 383.831 186.779 -65.0191 186.494 -1121.41 ENERGY: 3209900 6473.9439 12191.6130 5050.4204 257.1374 -113493.1865 1370.0034 0.5201 0.0000 35059.9052 -53089.6432 307.1731 -88149.5484 -52912.3187 309.1633 -12267.6529 -121.7534 455719.8365 -15.4840 -13.4058 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3210000 -22.1634 -7.39116 -25.9932 0 0 -50.6363 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3210000 -12030.2 288.441 243.652 288.441 -11512.6 495.553 237.661 498.515 -13532.3 GPRESSURE: 3210000 330.222 138.18 125.295 150.019 368.832 190.877 56.0028 356.571 -1655.24 PRESSAVG: 3210000 661.025 104.583 69.6868 104.583 472.153 121.253 61.8646 126.12 -1153.3 GPRESSAVG: 3210000 656.31 100.167 73.0876 97.7313 471.296 119.778 50.8158 127.816 -1148.09 TIMING: 3210000 CPU: 74688.5, 0.0232841/step Wall: 74688.5, 0.0232841/step, 18.0452 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210000 6393.6226 12227.4184 5015.6317 263.7795 -113303.7705 962.9441 1.2638 0.0000 35374.7945 -53064.3160 309.9319 -88439.1105 -52882.2210 309.3398 -12358.3680 -318.7302 455604.2298 -6.7071 -6.8270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3210000 WRITING COORDINATES TO DCD FILE AT STEP 3210000 WRITING COORDINATES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART VELOCITIES SMD 3210100 -21.985 -7.32637 -25.7281 0 0 -69.126 PRESSURE: 3210100 -11361 186.054 349.247 186.054 -11279.8 315.978 346.949 324.447 -13798.1 GPRESSURE: 3210100 961.554 151.346 132.494 259.085 638.248 191.95 197.763 104.877 -1341.31 PRESSAVG: 3210100 639.208 24.0595 23.7345 24.0595 503.251 54.1405 16.7465 61.4126 -1150.56 GPRESSAVG: 3210100 642.299 19.7203 15.2339 32.741 503.682 58.9516 19.2824 60.7299 -1151.3 ENERGY: 3210100 6337.8776 12344.1556 5032.2973 254.5903 -113460.2822 1077.8667 0.8065 0.0000 35343.1963 -53069.4920 309.6551 -88412.6883 -52881.3311 309.7458 -12146.3109 86.1655 455561.6572 -2.6996 -1.7724 SMD 3210200 -21.4669 -7.33431 -25.5323 0 0 -82.7956 PRESSURE: 3210200 -11808.4 181.917 154.663 181.917 -12079.3 -65.428 141.303 -53.0252 -13027.7 GPRESSURE: 3210200 820.444 171.733 266.182 12.0245 225.072 62.7734 90.9427 -0.724022 -968.37 PRESSAVG: 3210200 721.011 15.1973 23.0298 15.1973 410.284 121.639 16.1081 129.408 -1144.91 GPRESSAVG: 3210200 728.326 22.4063 21.7168 10.536 413.815 117.873 20.4667 140.383 -1143.79 ENERGY: 3210200 6461.0154 12215.7116 5030.5949 257.5052 -113308.0937 1131.2747 1.0248 0.0000 35117.4490 -53093.5182 307.6772 -88210.9671 -52906.6594 309.2721 -12305.1260 25.7154 454837.6569 -4.5375 -0.5503 SMD 3210300 -21.742 -7.24046 -25.6015 0 0 -78.0591 PRESSURE: 3210300 -12182.5 134.4 -41.692 134.4 -11976.4 130.538 -58.6394 150.686 -13046.2 GPRESSURE: 3210300 340.009 103.651 -94.3527 79.8585 387.27 213.973 -167.106 234.573 -915.906 PRESSAVG: 3210300 748.46 60.7635 -35.4683 60.7635 337.152 0.627885 -52.5928 19.0816 -1021.86 GPRESSAVG: 3210300 739.116 48.3953 -35.0753 73.8392 334.696 13.8565 -64.2131 10.9785 -1021.32 ENERGY: 3210300 6400.5477 12366.8956 5056.7216 247.1038 -113267.5928 1086.6805 1.5039 0.0000 35023.6414 -53084.4982 306.8554 -88108.1396 -52903.3516 308.7018 -12401.7032 -62.8757 454490.1989 21.2489 17.4976 SMD 3210400 -22.0187 -7.39455 -25.6813 0 0 -72.5816 PRESSURE: 3210400 -11254.7 -249.162 -180.83 -249.162 -11780.8 -190.477 -198.289 -170.224 -13020.7 GPRESSURE: 3210400 960.27 -41.0724 -49.6113 -49.4517 606.198 -3.39502 -125.595 41.8987 -834.393 PRESSAVG: 3210400 665.33 -8.80243 -36.1873 -8.80243 389.368 -6.51816 -56.4461 12.3162 -1069.54 GPRESSAVG: 3210400 667.548 8.72399 -32.7609 -23.1467 384.819 -18.9444 -43.4251 18.8899 -1074.46 ENERGY: 3210400 6437.7590 12349.6096 5062.2953 244.0727 -113428.5323 1067.3965 2.0968 0.0000 35128.4960 -53136.8064 307.7740 -88265.3023 -52953.4206 309.0159 -12018.7116 244.0249 454450.7798 -4.9461 -7.3627 SMD 3210500 -22.0036 -7.32877 -25.5175 0 0 -84.0321 PRESSURE: 3210500 -12053.5 101.913 -361.995 101.913 -11971.9 -102.538 -383.83 -89.9311 -13878.2 GPRESSURE: 3210500 416.322 -101.224 -233.545 22.327 370.78 202.672 -158.814 76.3598 -1831.21 PRESSAVG: 3210500 704.254 82.7557 -72.5737 82.7557 494.361 2.48658 -89.0575 18.8935 -1168.2 GPRESSAVG: 3210500 692.699 71.9996 -79.0252 80.8047 499.96 -0.324094 -87.6093 23.8442 -1164.89 ENERGY: 3210500 6354.1180 12199.4279 5073.5362 247.9337 -113330.2215 996.9898 2.5997 0.0000 35221.9124 -53233.7038 308.5925 -88455.6161 -53043.4187 308.7346 -12634.5131 -348.0366 454970.6645 10.1382 9.2568 SMD 3210600 -22.0038 -7.24642 -25.7088 0 0 -70.8164 PRESSURE: 3210600 -11321.8 86.7092 -84.8351 86.7092 -11399.2 -407.303 -95.0801 -398.333 -13358.6 GPRESSURE: 3210600 1179.54 109.847 -172.375 117.051 977.163 -249.797 35.353 -424.914 -1057.54 PRESSAVG: 3210600 739.101 8.21811 8.12367 8.21811 438.676 22.4829 -10.5679 32.3234 -1195.19 GPRESSAVG: 3210600 753.502 2.12363 15.0351 12.7819 435.063 34.6427 -27.4382 23.6853 -1197.21 ENERGY: 3210600 6409.2474 12208.7099 5014.6537 249.6730 -113304.6844 1147.7475 1.5427 0.0000 35009.0958 -53264.0144 306.7279 -88273.1102 -53084.7658 308.3933 -12026.5318 366.3895 454464.0895 -5.8053 -2.8814 SMD 3210700 -22.2734 -7.12479 -25.3276 0 0 -97.3698 PRESSURE: 3210700 -11380.2 311.951 10.8536 311.951 -11913.9 -266.179 9.73982 -260.092 -12976.1 GPRESSURE: 3210700 941.073 246.219 -80.2044 265.787 577.392 -329.092 42.705 -398.287 -918.569 PRESSAVG: 3210700 684.915 83.5767 13.3418 83.5767 476.805 27.1438 7.0761 34.5499 -1182.6 GPRESSAVG: 3210700 678.81 94.5641 1.85738 78.8511 478.681 23.6674 24.6137 24.4632 -1183.35 ENERGY: 3210700 6357.1756 12281.0111 5030.4492 252.1416 -113516.0968 1147.9191 0.9746 0.0000 35313.3367 -53133.0888 309.3935 -88446.4254 -52949.8895 308.2446 -12090.0532 199.9655 455006.2757 -6.9613 -8.6212 SMD 3210800 -22.3163 -7.08037 -25.4923 0 0 -85.9914 PRESSURE: 3210800 -11733.4 -109.971 328.642 -109.971 -12051.2 30.4823 330.727 30.0278 -13148.4 GPRESSURE: 3210800 547.582 -111.576 210.392 -98.6081 181.56 -175.159 406.127 64.0794 -1006.96 PRESSAVG: 3210800 658.836 92.7327 96.1259 92.7327 474.175 -81.7958 98.7447 -78.385 -1163.15 GPRESSAVG: 3210800 660.679 97.1612 100.053 97.2812 466.896 -91.4307 88.7745 -67.4796 -1159.58 ENERGY: 3210800 6312.6644 12232.2547 5075.4756 242.1858 -113515.5577 1248.3650 0.6263 0.0000 35277.0491 -53126.9367 309.0756 -88403.9858 -52933.4555 309.1797 -12310.9882 -92.6075 454909.5372 -10.0469 -10.6697 SMD 3210900 -22.215 -7.29918 -25.7616 0 0 -67.3545 PRESSURE: 3210900 -12068.3 -93.7046 139.717 -93.7046 -12091.3 -42.536 150.084 -42.7093 -14093.9 GPRESSURE: 3210900 275.607 31.456 87.7392 -41.5296 74.5043 -257.748 122.338 -93.2388 -1934.06 PRESSAVG: 3210900 650.324 70.3 112.637 70.3 466.148 -9.08621 116.239 -9.69287 -1025.65 GPRESSAVG: 3210900 652.876 55.8194 117.576 66.5131 465.803 -2.66291 123.461 -7.34301 -1037.53 ENERGY: 3210900 6514.4896 12358.1215 5055.8027 232.2628 -113589.8159 1212.2710 0.4773 0.0000 35143.2241 -53073.1670 307.9031 -88216.3911 -52887.3223 308.8652 -12751.1511 -527.9818 455833.1027 30.2752 27.0491 SMD 3211000 -21.8491 -7.22312 -25.5398 0 0 -82.8313 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3211000 -11320.7 195.938 -138.048 195.938 -11514.2 133.349 -131.902 131.154 -13105.9 GPRESSURE: 3211000 953.951 131.704 -136.514 -14.0369 835.827 113.234 -200.803 -239.88 -966.521 PRESSAVG: 3211000 700.386 86.4303 38.6787 86.4303 488.897 41.0935 47.0837 39.4097 -1157.86 GPRESSAVG: 3211000 685.758 98.7593 33.6272 93.0375 489.327 43.2155 48.7426 28.9683 -1144.84 TIMING: 3211000 CPU: 74711.8, 0.0232935/step Wall: 74711.8, 0.0232935/step, 18.046 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3211000 6343.2359 12314.4753 5031.9034 239.9883 -113895.4075 1477.2368 0.4204 0.0000 35312.5371 -53175.6103 309.3865 -88488.1474 -52992.1825 309.4220 -11980.2603 274.4191 454575.9441 10.4728 10.0830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3211000 WRITING COORDINATES TO DCD FILE AT STEP 3211000 WRITING COORDINATES TO RESTART FILE AT STEP 3211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3211000 FINISHED WRITING RESTART VELOCITIES SMD 3211100 -22.0853 -7.39112 -25.8317 0 0 -62.6189 PRESSURE: 3211100 -11726.5 -185.82 -194.821 -185.82 -11606.5 292.775 -200.818 293.032 -12916.3 GPRESSURE: 3211100 634.596 -165.071 -76.0675 -131.038 526.624 150.481 -47.8397 142.084 -898.288 PRESSAVG: 3211100 688.501 94.4382 126.71 94.4382 381.771 -54.3913 128.708 -54.4018 -1070.58 GPRESSAVG: 3211100 702.588 83.1489 130.398 85.7891 381.423 -59.7751 119.474 -46.3778 -1075.62 ENERGY: 3211100 6363.6395 12333.9588 5096.0786 245.0318 -113285.3216 970.8553 1.1210 0.0000 35156.2568 -53118.3799 308.0173 -88274.6367 -52929.7218 309.2934 -12083.1179 87.6441 454904.3374 -0.1013 2.7972 SMD 3211200 -22.094 -7.2552 -26.1307 0 0 -41.9132 PRESSURE: 3211200 -10989.8 211.129 437.75 211.129 -12110.8 100.742 437.525 97.8343 -13201.5 GPRESSURE: 3211200 995.036 210.517 168.342 159.13 104.444 90.8619 359.588 -49.3802 -1182.45 PRESSAVG: 3211200 749.745 21.1931 102.678 21.1931 330.957 -27.7004 98.2411 -29.2472 -1170.64 GPRESSAVG: 3211200 740.449 26.7549 100.211 26.8788 338.075 -19.4366 93.3244 -25.1816 -1169.6 ENERGY: 3211200 6378.0245 12238.7263 5028.5098 234.1331 -113447.9464 1160.0630 0.9192 0.0000 35175.9787 -53231.5918 308.1900 -88407.5704 -53046.3089 308.8852 -12100.6899 -27.6577 454269.2260 -29.9799 -30.3589 SMD 3211300 -21.878 -7.18478 -25.7976 0 0 -65.1283 PRESSURE: 3211300 -10633.2 -16.8017 132.622 -16.8017 -10747 10.9371 138.775 10.9763 -13000.5 GPRESSURE: 3211300 1159.64 48.2366 -37.3202 -87.9337 685.402 66.25 113.426 35.602 -926.466 PRESSAVG: 3211300 805.037 51.9624 92.0995 51.9624 344.663 -99.0918 96.5258 -99.0384 -1212.15 GPRESSAVG: 3211300 804.479 64.5063 98.3993 46.5085 342.286 -93.4859 102.784 -112.378 -1210.99 ENERGY: 3211300 6369.4621 12361.3644 5038.0496 238.0979 -113447.9071 1194.1324 1.8121 0.0000 34997.3164 -53247.6721 306.6247 -88244.9885 -53072.4454 308.2067 -11460.2430 306.1910 454932.5642 -20.8179 -21.4101 SMD 3211400 -21.5797 -7.19953 -25.6918 0 0 -72.5493 PRESSURE: 3211400 -11300.4 34.7061 316.828 34.7061 -12253.4 -285.615 311.138 -284.148 -14610.3 GPRESSURE: 3211400 387.923 -63.6968 219.693 22.7643 -268.872 1.20006 205.239 -126.086 -2114.04 PRESSAVG: 3211400 789.755 -90.6096 126.073 -90.6096 350.468 -102.839 126.74 -104.397 -1164.19 GPRESSAVG: 3211400 798.884 -88.4856 109.779 -90.6566 352.188 -111.887 120.969 -101.649 -1162.13 ENERGY: 3211400 6411.8281 12234.7443 5010.2007 233.6672 -113422.3782 989.9148 2.5630 0.0000 35336.1713 -53203.2888 309.5936 -88539.4601 -53012.3135 308.7245 -12721.3913 -664.9974 455669.5851 -7.9891 -3.6865 SMD 3211500 -21.7088 -7.22282 -25.5324 0 0 -83.693 PRESSURE: 3211500 -10826.6 303.071 378.318 303.071 -12029.4 -595.839 366.467 -597.633 -13614.5 GPRESSURE: 3211500 1114.73 105.772 203.813 113.663 461.488 -163.162 281.512 -249.739 -1241.98 PRESSAVG: 3211500 901.835 17.1633 31.9511 17.1633 319.332 -158.518 21.1 -157.93 -1280.28 GPRESSAVG: 3211500 895.286 17.1583 37.7672 24.0438 328.742 -157.8 27.8871 -151.778 -1273.34 ENERGY: 3211500 6407.0806 12229.8299 5110.7611 244.9382 -113547.3773 1178.1119 1.3065 0.0000 35072.4456 -53302.9035 307.2830 -88375.3491 -53113.8527 308.7077 -12156.8392 111.4145 454024.4175 -19.7042 -16.4366 SMD 3211600 -21.1864 -6.91541 -25.5338 0 0 -83.664 PRESSURE: 3211600 -11737.6 374.433 318.579 374.433 -12380.7 -140.625 313.264 -138.363 -13012.8 GPRESSURE: 3211600 520.741 280.868 135.773 133.901 173.582 -115.215 84.8304 -65.634 -710.865 PRESSAVG: 3211600 830.587 73.1345 42.5252 73.1345 384.641 -37.0261 32.6923 -38.3904 -1217.88 GPRESSAVG: 3211600 838.083 67.8623 46.8801 69.7941 378.335 -40.3028 35.5022 -48.4781 -1233.56 ENERGY: 3211600 6390.8052 12293.9753 4990.3654 249.0976 -113589.6444 1183.5033 1.4138 0.0000 35288.9651 -53191.5188 309.1800 -88480.4839 -53002.1645 308.9753 -12377.0630 -5.5138 454196.0295 -0.8824 -5.7139 SMD 3211700 -21.1692 -6.99979 -25.5782 0 0 -80.654 PRESSURE: 3211700 -11827.5 457.715 156.833 457.715 -12286.8 -164.939 150.416 -159.335 -13571.9 GPRESSURE: 3211700 407.211 467.875 16.9564 230.16 36.6935 81.7739 -144.552 -137.131 -1215.16 PRESSAVG: 3211700 791.187 74.9814 206.975 74.9814 293.917 -103.683 202.306 -100.893 -1148.41 GPRESSAVG: 3211700 793.557 71.3282 205.45 80.3492 288.391 -95.3464 188.783 -91.2713 -1143.73 ENERGY: 3211700 6419.9327 12295.3677 5054.6825 253.2078 -113801.3781 1246.8227 1.8187 0.0000 35457.9111 -53071.6349 310.6602 -88529.5460 -52888.6145 310.2605 -12562.0632 -257.0849 455427.3332 -21.1018 -20.5953 SMD 3211800 -21.8435 -6.99431 -25.4885 0 0 -86.9511 PRESSURE: 3211800 -11246.2 -14.2496 296.617 -14.2496 -11669.4 163.564 289.938 159.576 -13158.6 GPRESSURE: 3211800 885.086 81.521 199.205 -63.9008 674.983 143.25 131.302 204.17 -1089.88 PRESSAVG: 3211800 787.193 43.2125 128.379 43.2125 351.552 -23.8835 122.353 -25.1288 -1060.07 GPRESSAVG: 3211800 783.325 45.1995 133.595 39.3885 352.65 -39.7302 125.513 -22.3178 -1058.07 ENERGY: 3211800 6427.8425 12343.8734 5017.2653 237.8550 -113613.8510 1174.4798 3.0939 0.0000 35368.8330 -53040.6082 309.8797 -88409.4412 -52857.4485 309.6986 -12024.7377 156.7294 454424.1655 26.2251 25.9673 SMD 3211900 -21.6782 -6.81448 -25.6377 0 0 -76.6531 PRESSURE: 3211900 -12000.5 -289.229 61.0929 -289.229 -12211.3 108.761 56.0846 101.928 -13193.5 GPRESSURE: 3211900 474.512 -278.6 16.1749 -200.773 320.43 -57.8497 -86.0648 -10.5666 -1214.53 PRESSAVG: 3211900 616.763 -0.496305 83.6854 -0.496305 435.507 10.6949 77.2695 4.11632 -1119.67 GPRESSAVG: 3211900 617.777 -8.57308 78.2482 -1.56222 437.56 22.8487 84.7476 -6.55356 -1120.66 ENERGY: 3211900 6411.7564 12307.4950 5047.6412 242.2606 -113900.6706 1406.9375 0.9388 0.0000 35545.5409 -52938.1003 311.4279 -88483.6412 -52752.1248 310.0206 -12468.4525 -139.8628 453674.7824 -22.4658 -21.7754 SMD 3212000 -21.5911 -7.09773 -25.797 0 0 -65.6581 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3212000 -11499.9 -322.185 -52.8087 -322.185 -12237.1 -118.834 -53.5675 -130.926 -12743.3 GPRESSURE: 3212000 825.936 -100.571 -26.3651 -88.7023 148.323 -13.9303 96.3215 -37.6298 -720.829 PRESSAVG: 3212000 659.336 -50.7736 74.587 -50.7736 362.104 -22.8399 75.1384 -33.4223 -1091.72 GPRESSAVG: 3212000 658.38 -48.0176 71.26 -45.1132 361.431 -25.5441 77.7681 -24.4675 -1084.99 TIMING: 3212000 CPU: 74735, 0.0232917/step Wall: 74735, 0.0232917/step, 18.0381 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3212000 6414.7930 12277.1626 5047.1371 252.5694 -113164.3689 964.2339 2.0003 0.0000 35317.5179 -52888.9547 309.4301 -88206.4725 -52703.2219 310.4278 -12160.1342 84.4766 455286.9384 -23.4260 -21.7276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3212000 WRITING COORDINATES TO DCD FILE AT STEP 3212000 WRITING COORDINATES TO RESTART FILE AT STEP 3212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3212000 FINISHED WRITING RESTART VELOCITIES SMD 3212100 -21.4233 -7.3568 -26.0159 0 0 -50.5167 PRESSURE: 3212100 -12458.1 -252.116 160.93 -252.116 -12603.1 -149.481 155.681 -150.287 -13421.2 GPRESSURE: 3212100 314.664 -89.6515 210.293 -72.7383 -54.2547 -171.698 84.0568 -188.683 -1201.44 PRESSAVG: 3212100 641.938 -10.5149 39.3796 -10.5149 399.009 -140.255 35.4208 -146.716 -965.836 GPRESSAVG: 3212100 650.62 -1.69534 34.8744 -20.4841 394.262 -137.478 32.1514 -154.826 -973.952 ENERGY: 3212100 6515.7607 12279.8991 5036.7077 251.8666 -113519.2961 1234.0549 1.7552 0.0000 35344.7905 -52854.4613 309.6691 -88199.2518 -52672.2749 310.0457 -12827.4492 -313.6775 455106.0339 25.0372 23.6432 SMD 3212200 -21.0636 -7.39338 -26.2552 0 0 -33.9628 PRESSURE: 3212200 -11831.4 30.4099 -103.159 30.4099 -12280.1 -28.7393 -109.821 -28.0598 -13209 GPRESSURE: 3212200 537.933 111.876 -82.0151 90.5155 150.143 62.8614 -97.3113 81.4541 -1273.19 PRESSAVG: 3212200 795.14 -7.41722 -5.81739 -7.41722 380.633 -20.3708 -14.699 -21.1926 -1135.09 GPRESSAVG: 3212200 790.432 -4.26095 5.54607 -5.15904 375.612 -27.0035 -19.3723 -6.78788 -1134.88 ENERGY: 3212200 6414.8918 12297.9897 5031.0830 231.5841 -113691.7851 1282.7235 0.9039 0.0000 35496.3972 -52936.2117 310.9974 -88432.6090 -52744.6625 310.7912 -12440.1337 -195.0396 454646.6632 13.5600 10.3865 LDB: ============= START OF LOAD BALANCING ============== 74784.1 LDB: ============== END OF LOAD BALANCING =============== 74784.1 SMD 3212300 -21.3928 -7.09003 -25.8807 0 0 -60.0476 PRESSURE: 3212300 -11624.5 -206.721 -245.15 -206.721 -11550.6 -7.51182 -257.284 -1.2567 -13003.5 GPRESSURE: 3212300 848.62 -156.497 -243.714 -142.652 537.622 202.659 -203.555 -6.08544 -1106.97 PRESSAVG: 3212300 611.186 -58.5922 40.0897 -58.5922 496.431 -33.7029 29.4766 -31.3537 -1119.27 GPRESSAVG: 3212300 604.862 -77.7539 46.5124 -47.9277 501.214 -21.1846 37.2799 -43.1262 -1114.66 ENERGY: 3212300 6432.2531 12332.1271 5055.7371 240.1052 -113489.5238 1040.9212 0.7465 0.0000 35434.6973 -52952.9363 310.4568 -88387.6336 -52758.9514 311.0061 -12059.5168 93.0906 454380.6399 -3.8841 -2.8615 LDB: ============= START OF LOAD BALANCING ============== 74786.4 LDB: TIME 74786.4 LOAD: AVG 1.54312 MAX 1.59013 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2591 LDB: TIME 74786.4 LOAD: AVG 1.54312 MAX 1.59013 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2591 LDB: ============== END OF LOAD BALANCING =============== 74786.4 SMD 3212400 -21.64 -6.92408 -25.2169 0 0 -106.239 PRESSURE: 3212400 -12020.9 205.853 185.437 205.853 -12097.3 -284.741 171.488 -279.915 -13256.5 GPRESSURE: 3212400 465.816 150.293 178.65 135.574 123.206 -260.654 6.9183 -245.12 -1272.92 PRESSAVG: 3212400 586.225 -9.22806 -14.7149 -9.22806 423.219 -82.7068 -22.1917 -78.4411 -1028.42 GPRESSAVG: 3212400 586.886 3.85732 -20.4574 -24.7399 425.545 -91.9813 -30.0984 -76.0921 -1026.87 ENERGY: 3212400 6435.3529 12257.1785 5051.0292 246.2919 -113657.9460 1195.8715 1.4365 0.0000 35482.7495 -52988.0360 310.8778 -88470.7855 -52797.8929 310.4433 -12458.2557 -227.9648 454349.9782 -6.3256 -4.8132 SMD 3212500 -21.6223 -6.80282 -25.7804 0 0 -67.1565 PRESSURE: 3212500 -11116.5 304.897 192.782 304.897 -11372.4 22.641 177.528 25.0024 -12336.3 GPRESSURE: 3212500 1207.53 238.123 116.438 154.908 641.992 -197.758 103.827 -74.4389 -422.13 PRESSAVG: 3212500 631.512 51.8257 60.6857 51.8257 414.075 81.5591 45.8796 84.908 -998.046 GPRESSAVG: 3212500 628.327 48.8681 49.5649 62.8958 415.119 76.8501 50.1005 74.8698 -1000.78 ENERGY: 3212500 6362.8601 12384.3782 4984.8313 259.2337 -113672.5557 1296.2328 1.3170 0.0000 35383.0104 -53000.6921 310.0039 -88383.7025 -52816.6590 310.8295 -11608.4132 475.7961 453759.6872 15.8471 14.2203 SMD 3212600 -21.8138 -6.83795 -25.5192 0 0 -85.3779 PRESSURE: 3212600 -11769.3 104.948 -429.366 104.948 -12177.4 -78.2123 -451.335 -90.0248 -13288.6 GPRESSURE: 3212600 331.273 -70.4044 -240.584 -36.8799 -205.122 45.4593 -282.961 -72.4238 -1313.02 PRESSAVG: 3212600 577.579 97.2076 52.905 97.2076 366.697 7.92569 38.0351 0.745253 -1052.7 GPRESSAVG: 3212600 582.714 102.584 67.1464 100.477 361.935 4.29725 43.2656 19.6464 -1050.79 ENERGY: 3212600 6415.1374 12293.6602 5029.7392 238.3748 -113448.3159 1095.7864 2.7429 0.0000 35408.8686 -52964.0063 310.2305 -88372.8749 -52778.2785 309.5750 -12411.7783 -395.6231 454833.5727 -36.1406 -35.3806 SMD 3212700 -21.7489 -7.00763 -25.8265 0 0 -64.0926 PRESSURE: 3212700 -11819.4 -57.2342 -36.4717 -57.2342 -11656.7 -340.844 -58.0268 -351.666 -12733.3 GPRESSURE: 3212700 694.517 42.9234 -33.3138 -54.0823 666.972 -284.852 -145.394 -348.88 -573.399 PRESSAVG: 3212700 582.213 79.2557 -20.6506 79.2557 462.371 34.1027 -41.7265 24.3313 -950.762 GPRESSAVG: 3212700 584.971 76.4837 -32.3776 66.7441 464.9 45.7004 -44.6665 18.6218 -948.538 ENERGY: 3212700 6465.1168 12169.8880 5072.6430 258.5818 -113756.0231 1455.9421 2.1531 0.0000 35289.7770 -53041.9213 309.1871 -88331.6984 -52858.0657 310.1495 -12069.7900 262.6967 453705.0061 31.2740 33.7777 SMD 3212800 -22.153 -7.05252 -25.9794 0 0 -53.5388 PRESSURE: 3212800 -12182.5 -18.5395 -145.84 -18.5395 -11884.5 -79.4305 -146.985 -89.659 -13195.2 GPRESSURE: 3212800 388.9 138.668 -106.241 10.283 387.29 11.965 18.4465 -94.466 -1062.11 PRESSAVG: 3212800 573.945 22.6376 8.26059 22.6376 319.312 -77.3996 1.18546 -86.9395 -993.214 GPRESSAVG: 3212800 573.78 20.309 10.4545 24.7962 316.814 -75.7469 -2.27981 -100.507 -998.414 ENERGY: 3212800 6444.2829 12299.3635 5018.0083 274.2753 -113383.4133 1133.0308 2.1392 0.0000 35112.2138 -53100.0994 307.6314 -88212.3132 -52912.6406 309.4422 -12420.7204 -95.3055 454202.2531 -33.3190 -35.9402 SMD 3212900 -21.9241 -7.27947 -26.0505 0 0 -48.672 PRESSURE: 3212900 -11916.5 -271.564 131.099 -271.564 -11471.3 79.0411 130.859 72.7522 -12805.7 GPRESSURE: 3212900 830.198 -71.0933 222.733 59.6263 776.413 107.602 41.3267 -62.1796 -693.25 PRESSAVG: 3212900 624.861 -0.9997 11.1762 -0.9997 415.726 -31.3302 13.8079 -39.4678 -1010.86 GPRESSAVG: 3212900 630.66 -2.59999 16.2632 6.3738 415.921 -46.7236 16.6417 -24.8021 -1016.54 ENERGY: 3212900 6425.2162 12363.8198 5054.3582 252.5633 -113539.1656 1017.7292 0.9721 0.0000 35373.1671 -53051.3396 309.9177 -88424.5067 -52862.6276 309.6940 -12064.4846 304.4539 453457.1109 9.9084 10.0128 SMD 3213000 -21.9737 -7.21942 -26.2022 0 0 -38.1976 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3213000 -12256.7 187.172 125.932 187.172 -12778.1 365.41 110.277 367.241 -13341.2 GPRESSURE: 3213000 254.355 36.9823 146.647 21.7674 -361.017 122.654 -67.9343 273.244 -1306.09 PRESSAVG: 3213000 559.429 -9.54115 65.6317 -9.54115 452.485 -21.0633 54.65 -23.3124 -883.805 GPRESSAVG: 3213000 546.308 -7.506 55.4879 -16.842 452.364 -17.3569 55.6949 -27.9363 -878.093 TIMING: 3213000 CPU: 74758.3, 0.0232323/step Wall: 74758.3, 0.0232323/step, 17.9856 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3213000 6418.3351 12301.9676 5034.2241 256.8774 -113459.7480 943.4220 1.5094 0.0000 35405.8964 -53097.5160 310.2044 -88503.4124 -52911.5617 310.0065 -12791.9874 -470.9159 454141.2523 42.7029 40.1930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3213000 WRITING COORDINATES TO DCD FILE AT STEP 3213000 WRITING COORDINATES TO RESTART FILE AT STEP 3213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3213000 FINISHED WRITING RESTART VELOCITIES SMD 3213100 -22.1594 -7.28342 -26.076 0 0 -47.0345 PRESSURE: 3213100 -11206.5 -26.222 301.703 -26.222 -11796.5 -202.854 280.963 -202.253 -12431.7 GPRESSURE: 3213100 737.362 98.927 269.698 -166.659 501.181 -105.877 145.423 -148.272 -816.325 PRESSAVG: 3213100 587.552 30.6489 36.8623 30.6489 442.911 92.8112 14.386 95.505 -1092.29 GPRESSAVG: 3213100 585.231 29.4169 47.0864 29.4598 441.521 88.3529 16.3567 102.75 -1094.08 ENERGY: 3213100 6388.4636 12303.8074 4989.5555 253.3562 -113636.4555 1303.0341 1.4857 0.0000 35266.5387 -53130.2146 308.9835 -88396.7532 -52948.1968 310.2017 -11811.5739 140.7392 455374.7112 -20.6094 -22.4440 SMD 3213200 -22.3827 -7.36365 -26.1548 0 0 -41.6333 PRESSURE: 3213200 -10730.6 52.2182 -10.8444 52.2182 -11251.5 -45.3855 -31.9135 -56.4248 -12706.8 GPRESSURE: 3213200 1261.82 126.212 -80.2778 -46.6851 822.875 -13.4669 -48.2202 16.4491 -920.83 PRESSAVG: 3213200 695.919 78.7695 139.405 78.7695 483.357 -54.8906 120.366 -59.8699 -1176.35 GPRESSAVG: 3213200 710.672 81.9315 135.273 81.8175 486.46 -49.5354 106.961 -67.6304 -1174.62 ENERGY: 3213200 6413.4617 12215.5919 5033.5474 245.9283 -113830.1302 1440.6437 2.4240 0.0000 35217.3374 -53261.1957 308.5524 -88478.5332 -53079.0195 308.8348 -11562.9656 387.9540 454394.1943 0.9756 7.5049 SMD 3213300 -22.4121 -7.19859 -25.9713 0 0 -54.4539 PRESSURE: 3213300 -11562.8 299.592 297.429 299.592 -12300.5 26.467 282.474 18.4716 -13727.3 GPRESSURE: 3213300 391.335 258.488 155.733 455.839 -199.427 -1.29597 60.9639 59.821 -1524.31 PRESSAVG: 3213300 783.181 -34.5469 48.743 -34.5469 426.957 -30.3893 29.9028 -42.0882 -1202.64 GPRESSAVG: 3213300 776.21 -38.5866 56.1803 -26.2714 431.459 -31.7943 34.5362 -35.8497 -1195.61 ENERGY: 3213300 6463.7905 12282.6321 4997.1431 242.4900 -113317.5977 1060.6335 1.8692 0.0000 35102.9165 -53166.1228 307.5499 -88269.0392 -52981.8858 308.9718 -12530.1901 -444.1343 456477.8188 2.4991 4.0185 SMD 3213400 -22.3382 -7.03994 -25.9736 0 0 -54.3625 PRESSURE: 3213400 -11384.8 -135.773 456.799 -135.773 -12380.3 79.8794 441.148 72.6673 -13327 GPRESSURE: 3213400 979.518 -46.0423 248.296 -123.339 109.762 165.811 383.007 -36.9161 -1270.55 PRESSAVG: 3213400 692.208 19.1436 97.373 19.1436 349.931 32.7495 80.194 21.2199 -1001.08 GPRESSAVG: 3213400 697.775 17.8358 94.9894 7.56665 343.492 29.5057 80.3391 15.883 -1005.91 ENERGY: 3213400 6518.5150 12217.3257 4980.1534 234.6157 -113458.9896 1229.2092 1.5867 0.0000 35067.4253 -53210.1586 307.2390 -88277.5839 -53024.5373 308.5517 -12364.0405 -60.4248 456407.5431 13.6866 11.7870 SMD 3213500 -22.2083 -6.89802 -25.8463 0 0 -63.2739 PRESSURE: 3213500 -11353.5 -58.2917 99.2946 -58.2917 -12176.2 17.7539 74.3268 22.3651 -13558.5 GPRESSURE: 3213500 1140.32 -78.9972 39.5025 -134.014 404.328 74.0063 -97.5574 -71.8288 -1290.69 PRESSAVG: 3213500 857.852 -45.0957 185.344 -45.0957 353.515 -134.878 161.911 -137.52 -1154.49 GPRESSAVG: 3213500 849.006 -45.7945 178.074 -38.8239 355.903 -124.561 170.999 -135.175 -1154.59 ENERGY: 3213500 6465.6378 12282.0964 5001.9014 266.5562 -113684.0185 1337.4635 1.5604 0.0000 35221.8154 -53106.9874 308.5916 -88328.8028 -52924.4635 309.2029 -12362.7308 84.6535 454824.9369 18.9605 16.7731 SMD 3213600 -22.1305 -7.04666 -25.9085 0 0 -59.0258 PRESSURE: 3213600 -11675 307.237 213.885 307.237 -11694.3 71.4761 187.823 64.9687 -12976.8 GPRESSURE: 3213600 1154.99 12.333 208.711 144.37 709.593 -13.8499 150.37 54.7816 -671.743 PRESSAVG: 3213600 690.51 27.8353 90.648 27.8353 313.448 3.43972 64.4477 4.47159 -1083.95 GPRESSAVG: 3213600 695.659 31.3658 91.3324 23.6504 306.901 0.144313 56.9861 4.72259 -1084.29 ENERGY: 3213600 6313.6720 12346.8027 5029.5693 244.4918 -113758.2187 1418.3062 1.8720 0.0000 35235.8789 -53167.6257 308.7149 -88403.5047 -52983.9905 309.6296 -12115.3827 397.6148 454888.1061 -26.6646 -27.2449 SMD 3213700 -22.3358 -6.96105 -25.6396 0 0 -77.7734 PRESSURE: 3213700 -11098.6 136.58 169.088 136.58 -11941.7 -248.662 150.727 -261.304 -12088.4 GPRESSURE: 3213700 1351.35 103.448 -50.0074 80.3176 423.562 -126.415 210.092 -158.426 -182.121 PRESSAVG: 3213700 727.557 -51.6022 88.6215 -51.6022 242.588 -63.5163 66.9229 -75.654 -999.542 GPRESSAVG: 3213700 720.713 -55.2122 92.1503 -52.1709 250.529 -65.1815 74.0733 -83.5423 -1002.96 ENERGY: 3213700 6390.3391 12284.0341 5022.5397 247.1746 -113466.5736 1202.6311 2.6478 0.0000 35194.7664 -53122.4408 308.3547 -88317.2072 -52936.6579 309.4659 -11709.5570 530.9286 454845.5113 -9.7991 -10.5726 SMD 3213800 -21.7809 -6.75413 -25.2987 0 0 -101.529 PRESSURE: 3213800 -11656.5 147.737 266.35 147.737 -12086.5 -529.966 257.474 -538.709 -13488.3 GPRESSURE: 3213800 674.226 211.551 2.22094 48.0995 -105.973 -321.909 155.135 -186.654 -1582.94 PRESSAVG: 3213800 889.645 -47.5953 63.5262 -47.5953 282.921 -77.1863 50.5697 -90.3208 -1144.42 GPRESSAVG: 3213800 884.925 -42.5458 62.5753 -50.054 281.74 -72.6334 41.7688 -95.1062 -1147.94 ENERGY: 3213800 6325.8193 12215.3640 5026.9477 260.4620 -113426.2807 1049.3297 0.7843 0.0000 35355.3029 -53192.2708 309.7612 -88547.5737 -53005.0016 309.5174 -12410.4257 -338.2293 454697.5821 9.3835 6.2415 SMD 3213900 -21.9293 -6.61786 -25.3885 0 0 -95.3618 PRESSURE: 3213900 -10790.5 172.048 197.119 172.048 -11816.4 82.7938 196.888 74.8646 -12979.1 GPRESSURE: 3213900 1088.46 80.1725 64.7738 16.7816 514.272 -64.8653 -13.8535 25.7062 -891.774 PRESSAVG: 3213900 917.43 4.63642 174.04 4.63642 312.968 -114.886 169.81 -119.96 -1128.78 GPRESSAVG: 3213900 922 14.0753 177.785 3.67079 318.189 -118.969 167.29 -104.396 -1128.31 ENERGY: 3213900 6384.0921 12169.4880 5017.8194 268.1485 -113521.2799 1257.5414 1.8076 0.0000 35239.0380 -53183.3449 308.7425 -88422.3829 -52999.0477 309.5316 -11862.0007 236.9847 453468.9853 33.8728 37.2927 SMD 3214000 -22.3311 -6.63872 -25.5263 0 0 -85.8582 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3214000 -10848.9 174.211 518.845 174.211 -11690 -58.6835 516.286 -64.0035 -13398.3 GPRESSURE: 3214000 1072.8 145.842 293.196 182.433 702.492 -237.539 438.927 -232.613 -1159.27 PRESSAVG: 3214000 1029.56 47.5641 200.57 47.5641 265.658 -123.24 195.182 -130.068 -1241.53 GPRESSAVG: 3214000 1031.22 37.8356 200.229 58.9449 264.238 -123.075 190.691 -130.657 -1235.9 TIMING: 3214000 CPU: 74781.6, 0.0233592/step Wall: 74781.6, 0.0233592/step, 18.0774 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3214000 6391.4372 12187.3917 5019.3634 231.1566 -113549.8084 1180.4773 1.2993 0.0000 35344.6911 -53193.9917 309.6682 -88538.6829 -53005.7705 309.0118 -11979.0388 205.3411 454026.3248 17.8987 19.8537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3214000 WRITING COORDINATES TO DCD FILE AT STEP 3214000 WRITING COORDINATES TO RESTART FILE AT STEP 3214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3214000 FINISHED WRITING RESTART VELOCITIES SMD 3214100 -22.1457 -6.71988 -25.3863 0 0 -95.654 PRESSURE: 3214100 -11045.2 254.752 323.42 254.752 -12252.4 193.389 328.938 181.677 -13941 GPRESSURE: 3214100 803.776 172.137 171.778 192.343 159.216 228.359 302.286 179.771 -1663.37 PRESSAVG: 3214100 864.307 120.298 168.226 120.298 389.175 19.2948 171.688 9.94837 -1292.33 GPRESSAVG: 3214100 864.154 112.014 157.215 111.829 389.236 15.2583 184.095 9.05942 -1287.48 ENERGY: 3214100 6357.7773 12155.9427 5042.4815 237.0603 -113120.1930 975.6724 1.6671 0.0000 35154.6922 -53194.8995 308.0035 -88349.5917 -53012.7000 308.5001 -12412.8615 -233.4593 455117.1695 -12.9483 -11.3630 SMD 3214200 -22.2086 -6.7699 -25.6565 0 0 -76.9504 PRESSURE: 3214200 -11707.4 76.6817 302.138 76.6817 -12452 42.0219 310.292 43.3954 -13389.8 GPRESSURE: 3214200 374.366 190.887 82.9755 196.33 -81.2611 104.42 151.216 127.117 -1393.45 PRESSAVG: 3214200 947.027 130.681 67.7509 130.681 235.329 -48.4197 73.6085 -51.8059 -1190.22 GPRESSAVG: 3214200 941.509 139.924 64.99 135.41 239.415 -35.7385 79.0935 -48.4405 -1197.52 ENERGY: 3214200 6305.7411 12309.4525 5024.8605 253.5238 -113322.1885 1047.4156 1.0122 0.0000 35226.4653 -53153.7175 308.6324 -88380.1828 -52967.5621 309.0310 -12516.4067 -366.7828 454327.4546 -2.6210 -5.5324 SMD 3214300 -22.2527 -6.67587 -25.172 0 0 -110.679 PRESSURE: 3214300 -11243.5 5.40157 51.2195 5.40157 -11880.4 -267.318 56.1166 -278.561 -13184.8 GPRESSURE: 3214300 793.564 -48.3211 -38.7476 23.8775 498.44 -28.2411 -44.1365 -140.326 -1115.07 PRESSAVG: 3214300 866.344 36.142 105.546 36.142 233.855 -47.0934 113.781 -51.2397 -1192.52 GPRESSAVG: 3214300 877.35 32.3459 105.575 33.9205 222.775 -47.831 96.9839 -56.5911 -1185.18 ENERGY: 3214300 6310.4466 12308.0794 5014.9535 248.2852 -113528.5170 1102.1095 1.0378 0.0000 35307.7047 -53235.9003 309.3441 -88543.6050 -53047.5145 309.0114 -12102.9025 58.9792 454479.1217 -30.7745 -28.3517 SMD 3214400 -22.366 -6.60887 -25.4711 0 0 -89.9704 PRESSURE: 3214400 -11158.7 -71.1636 436.499 -71.1636 -11775.5 124.234 447.981 116.431 -13344.2 GPRESSURE: 3214400 910.851 -38.653 187.881 -100.775 438.594 275.028 205.023 247.326 -1276.94 PRESSAVG: 3214400 937.144 16.1179 126.364 16.1179 270.922 -110.699 131.734 -122.632 -1176.13 GPRESSAVG: 3214400 936.91 20.5879 128.581 11.192 275.616 -120.152 144.718 -123.597 -1179.61 ENERGY: 3214400 6308.3755 12320.6265 5001.7371 227.1978 -113451.0784 1082.9717 1.1479 0.0000 35226.0969 -53282.9250 308.6292 -88509.0219 -53091.2604 309.3641 -12092.8097 24.1672 454911.1526 10.6445 10.9706 SMD 3214500 -22.2647 -6.92809 -25.411 0 0 -94.2114 PRESSURE: 3214500 -11349.7 -104.62 102.003 -104.62 -11737.4 146.192 104.031 135.489 -12707.9 GPRESSURE: 3214500 1252.02 85.7587 -129.321 -25.2706 525.901 -15.428 3.05796 156.709 -706.725 PRESSAVG: 3214500 802.943 86.7908 124.82 86.7908 335.401 -4.58006 137.374 -11.8517 -1185.15 GPRESSAVG: 3214500 796.988 76.1063 131.668 89.3274 331.419 -0.702575 136.275 -25.3797 -1186.48 ENERGY: 3214500 6340.2637 12365.2433 4979.6461 257.4514 -113476.2896 1216.7641 1.4734 0.0000 35088.2056 -53227.2420 307.4210 -88315.4475 -53040.1264 308.6416 -11931.6865 357.0662 454608.2451 -15.6033 -19.3578 SMD 3214600 -21.8485 -6.94611 -25.7383 0 0 -71.5398 PRESSURE: 3214600 -11270.2 4.66077 248.216 4.66077 -11980.3 122.006 243.673 110.619 -13148.7 GPRESSURE: 3214600 1026.66 -97.6449 29.4698 135.83 162.655 116.637 116.349 266.364 -986.216 PRESSAVG: 3214600 809.405 -28.1997 162.898 -28.1997 302.196 -35.6112 161.032 -49.4526 -1146.78 GPRESSAVG: 3214600 813.868 -18.359 151.798 -33.3633 306.488 -40.7327 166.786 -28.7143 -1150.72 ENERGY: 3214600 6279.4916 12259.6164 5080.8092 247.9765 -113577.4833 1259.8109 1.4475 0.0000 35241.5454 -53206.7858 308.7645 -88448.3312 -53026.7386 308.9211 -12133.0697 67.7003 454888.2637 -11.7270 -10.1199 SMD 3214700 -21.9497 -6.99339 -25.687 0 0 -75.176 PRESSURE: 3214700 -11886.4 -205.308 253.071 -205.308 -11853.7 -225.707 252.314 -238.02 -13645.2 GPRESSURE: 3214700 154.303 -47.3246 271.172 -107.194 71.7245 -230.399 222.793 -94.5527 -1416.28 PRESSAVG: 3214700 852.909 -70.7819 53.8749 -70.7819 359.871 29.5907 52.0751 21.3565 -1148.38 GPRESSAVG: 3214700 853.416 -72.3441 64.6574 -63.9449 354.65 40.9393 37.6695 14.4286 -1143.12 ENERGY: 3214700 6305.0826 12264.2380 5058.5632 248.8375 -113415.7240 1161.7808 2.0214 0.0000 35241.2053 -53133.9951 308.7615 -88375.2005 -52946.5617 308.9445 -12461.7651 -396.7510 456234.3521 21.4665 21.6479 SMD 3214800 -22.2305 -6.80876 -25.6709 0 0 -76.3678 PRESSURE: 3214800 -11490.9 -228.246 96.3878 -228.246 -12001.2 -40.6283 110.135 -46.052 -13208.6 GPRESSURE: 3214800 1012.31 -114.276 -73.5619 -148.174 398.743 73.4176 83.277 -204.705 -761.962 PRESSAVG: 3214800 724.303 -31.1325 84.6182 -31.1325 307.956 18.294 91.1255 10.8936 -1116.29 GPRESSAVG: 3214800 712.436 -25.2601 86.0307 -36.4148 308.899 8.97639 100.174 15.7194 -1108.53 ENERGY: 3214800 6388.1473 12230.6228 5024.0111 234.7418 -113501.4132 1309.4862 0.4542 0.0000 35148.9842 -53164.9656 307.9535 -88313.9498 -52982.2298 308.9617 -12233.5449 216.3653 455044.1351 -28.0113 -29.0660 SMD 3214900 -21.7712 -6.92186 -25.6937 0 0 -74.85 PRESSURE: 3214900 -12114.8 -185.746 47.67 -185.746 -11877.9 -314.025 48.8388 -324.701 -13345.2 GPRESSURE: 3214900 643.53 -151.034 128.378 -43.1903 189.28 -132.082 70.5394 -284.585 -1202.3 PRESSAVG: 3214900 690.772 -56.2062 -70.9034 -56.2062 425.035 -94.3124 -63.6609 -101.65 -1043.26 GPRESSAVG: 3214900 700.608 -60.072 -74.9879 -48.579 424.699 -93.8227 -61.1957 -113.33 -1047.54 ENERGY: 3214900 6476.1226 12135.5258 5068.6337 234.4459 -113481.8443 1240.2073 0.5439 0.0000 35114.7498 -53211.6153 307.6536 -88326.3651 -53028.1138 308.9007 -12445.9536 -123.1632 455357.4815 24.1807 25.9221 SMD 3215000 -22.0029 -7.33109 -25.7089 0 0 -73.8665 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3215000 -11720.1 138.602 134.645 138.602 -11978.2 -386.237 129.018 -394.884 -13086.1 GPRESSURE: 3215000 478.943 -164.001 139.207 145.263 463.667 -159.274 180.309 -247.866 -1090.28 PRESSAVG: 3215000 708.255 8.94176 137.287 8.94176 470.3 -25.2381 135.158 -35.8615 -1127.47 GPRESSAVG: 3215000 708.698 11.9488 136.32 -1.54242 476.369 -25.1238 133.551 -36.4634 -1133.29 TIMING: 3215000 CPU: 74804.9, 0.023278/step Wall: 74804.9, 0.023278/step, 18.0081 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3215000 6332.9077 12339.2630 5011.0389 246.4424 -113636.5155 1143.8419 1.3503 0.0000 35322.0118 -53239.6597 309.4695 -88561.6715 -53051.3561 309.1372 -12261.4523 -49.2225 454857.8541 17.0300 17.2582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3215000 WRITING COORDINATES TO DCD FILE AT STEP 3215000 WRITING COORDINATES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART VELOCITIES SMD 3215100 -21.9464 -7.27549 -26.2529 0 0 -36.1341 PRESSURE: 3215100 -10735.5 63.2834 26.2862 63.2834 -11817 -227.819 32.1626 -241.66 -13440.8 GPRESSURE: 3215100 1087.19 127.109 -13.0052 219.834 654.504 -274.563 28.1209 -203.76 -1185.33 PRESSAVG: 3215100 656.456 7.84335 95.1214 7.84335 399.771 -55.989 96.6109 -65.7433 -1121.73 GPRESSAVG: 3215100 648.965 1.9655 95.7988 14.8992 403.326 -54.0954 102.441 -62.1363 -1119.23 ENERGY: 3215100 6394.8815 12336.1402 4990.8288 235.8190 -113404.0926 1169.2420 1.9815 0.0000 35080.8302 -53194.3694 307.3564 -88275.1996 -53007.7013 308.6729 -11997.7441 185.4521 455669.5006 -21.8332 -22.3132 SMD 3215200 -21.8819 -7.41179 -26.1107 0 0 -46.0863 PRESSURE: 3215200 -11924.6 -394.552 114.852 -394.552 -12659.8 -87.7051 125.593 -101.515 -13893.4 GPRESSURE: 3215200 429.148 -136.639 53.0702 -110.093 -89.4613 -123.484 -41.1791 156.258 -1688.08 PRESSAVG: 3215200 684.503 -42.8233 86.4636 -42.8233 501.609 4.81001 90.5648 -8.6164 -1121.52 GPRESSAVG: 3215200 691.689 -38.7232 85.5794 -45.5951 501.892 7.86983 78.8174 -10.749 -1121.12 ENERGY: 3215200 6475.2806 12147.3425 4953.2324 242.2611 -113697.3887 1186.5921 2.1910 0.0000 35401.8560 -53288.6329 310.1690 -88690.4889 -53099.3721 309.2775 -12825.9265 -449.4640 454513.0841 21.5320 24.1546 SMD 3215300 -21.7963 -7.63508 -25.8197 0 0 -66.3754 PRESSURE: 3215300 -11646.7 -25.1947 -74.8089 -25.1947 -11496.1 190.412 -75.2751 179.874 -13431.3 GPRESSURE: 3215300 881.787 30.5993 -145.407 93.7293 855.441 173.859 40.3294 17.4294 -1132.6 PRESSAVG: 3215300 705.843 -97.1023 89.1136 -97.1023 425.474 -0.795495 94.3042 -9.81924 -1051.23 GPRESSAVG: 3215300 717.675 -96.1256 83.4836 -94.7059 417.899 -10.1207 100.389 -6.50367 -1054.18 ENERGY: 3215300 6452.8507 12267.1264 5087.4078 245.8066 -113799.5628 1386.0909 1.4600 0.0000 35142.2011 -53216.6193 307.8941 -88358.8204 -53034.7176 310.1980 -12191.3864 201.5427 453434.0313 26.6968 27.1304 SMD 3215400 -21.8752 -7.81682 -26.0871 0 0 -47.8638 PRESSURE: 3215400 -12298.3 -173.855 222.711 -173.855 -12676.2 56.509 242.677 47.8137 -13552.5 GPRESSURE: 3215400 -83.0182 -127.492 172.07 93.4815 -322.416 24.8222 324.444 36.7857 -1589.65 PRESSAVG: 3215400 676.25 -92.4918 56.3228 -92.4918 415.092 61.795 69.6653 49.8399 -1094.36 GPRESSAVG: 3215400 665.691 -98.1593 64.196 -91.7355 411.91 75.8097 71.3217 52.778 -1091.27 ENERGY: 3215400 6415.6437 12424.0727 4968.9813 246.7919 -113280.7623 936.1093 1.7002 0.0000 35059.2171 -53228.2461 307.1671 -88287.4632 -53039.6181 309.0298 -12842.3304 -665.0279 455137.8665 -1.0072 -4.5561 SMD 3215500 -21.7888 -7.48932 -26.0829 0 0 -48.224 PRESSURE: 3215500 -12217.1 -52.1311 410.599 -52.1311 -12140.7 623.665 426.537 612.16 -12628.4 GPRESSURE: 3215500 260.887 -96.0604 105.9 -81.0251 443.132 196.466 178.796 251.907 -766.894 PRESSAVG: 3215500 582.821 -57.1862 58.9945 -57.1862 435.062 201.469 75.1777 192.761 -1057.58 GPRESSAVG: 3215500 588.18 -54.1304 60.3599 -62.8624 438.627 192.438 70.009 187.603 -1052.98 ENERGY: 3215500 6354.4997 12347.0808 4985.9415 252.7754 -113662.7466 1185.4893 1.9315 0.0000 35361.9588 -53173.0697 309.8195 -88535.0284 -52983.1923 309.8326 -12328.7189 -20.9583 454001.0961 -13.2311 -8.7240 SMD 3215600 -21.7844 -7.47457 -25.8769 0 0 -62.6057 PRESSURE: 3215600 -11873.5 -125.597 195.518 -125.597 -12052.4 245.239 194.849 237.834 -12947 GPRESSURE: 3215600 342.489 -86.2786 38.9886 49.8518 177.413 165.687 52.3893 110.473 -784.362 PRESSAVG: 3215600 696.375 -33.6451 61.4134 -33.6451 519.151 148.603 65.5558 139.845 -1172.54 GPRESSAVG: 3215600 692.07 -25.9843 58.3553 -31.2995 518.195 155.557 63.9473 147.129 -1184.95 ENERGY: 3215600 6506.2574 12355.2925 5042.0568 239.9473 -113672.2971 1065.3297 0.9170 0.0000 35247.4131 -53215.0834 308.8159 -88462.4965 -53033.7475 309.9206 -12290.9648 -88.1534 454531.5570 14.3299 8.4381 SMD 3215700 -21.5777 -7.31407 -25.915 0 0 -60.0321 PRESSURE: 3215700 -11433.1 -64.8688 422.917 -64.8688 -11659 199.889 416.346 198.502 -13488.4 GPRESSURE: 3215700 754.378 -91.0475 207.784 27.1617 440.318 113.559 294.702 45.5929 -1298.54 PRESSAVG: 3215700 787.612 -29.2647 61.9762 -29.2647 413.928 133.473 58.0229 129.072 -1198.87 GPRESSAVG: 3215700 785.506 -42.6787 66.6374 -25.8482 412.088 128.665 55.6286 128.109 -1189.96 ENERGY: 3215700 6408.9668 12390.6910 5047.4944 247.8395 -113716.3354 1102.7244 0.5810 0.0000 35343.2686 -53174.7697 309.6557 -88518.0384 -52984.5400 310.1618 -12193.4735 -34.6140 453980.8214 0.8910 2.5437 SMD 3215800 -21.7354 -7.36905 -25.7634 0 0 -70.6301 PRESSURE: 3215800 -11554.1 -78.2457 49.0706 -78.2457 -11434.5 226.734 46.1858 232.605 -12889.8 GPRESSURE: 3215800 737.466 198.666 -97.2919 -29.3747 733.365 229.7 -7.21887 50.9069 -746.402 PRESSAVG: 3215800 709.592 -44.2796 104.482 -44.2796 334.366 95.6922 100.344 97.0433 -1077.31 GPRESSAVG: 3215800 711.439 -40.8846 92.9281 -40.4111 341.083 101.265 109.653 91.7812 -1080.31 ENERGY: 3215800 6359.4809 12320.2840 4989.1507 237.2568 -113975.1712 1362.8097 0.5609 0.0000 35485.0975 -53220.5307 310.8984 -88705.6282 -53033.1981 310.2893 -11959.4702 241.4766 454150.6908 -11.1176 -9.2622 SMD 3215900 -21.6293 -7.38569 -26.0432 0 0 -51.2595 PRESSURE: 3215900 -11160.2 1.23163 235.225 1.23163 -12003.3 346.425 241.246 349.814 -13132 GPRESSURE: 3215900 1095.38 144.257 154.102 112.924 225.924 254.341 145.315 315.271 -958.818 PRESSAVG: 3215900 765.058 55.3385 145.454 55.3385 298.12 141.313 148.546 144.505 -1108.23 GPRESSAVG: 3215900 763.434 61.0646 154.233 50.8158 301.835 130.486 143.76 157.984 -1106.68 ENERGY: 3215900 6296.7310 12235.8602 5013.3991 247.0035 -113896.9009 1408.2879 1.5687 0.0000 35377.4177 -53316.6329 309.9549 -88694.0506 -53123.0484 309.4953 -12098.5102 120.8286 454045.9151 -15.0180 -13.8036 SMD 3216000 -21.6839 -7.3282 -25.4191 0 0 -94.6959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3216000 WRITING COORDINATES TO RESTART FILE AT STEP 3216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3216000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3216000 -11210.6 33.5939 300.186 33.5939 -11879.2 189.261 313.865 195.176 -12627.6 GPRESSURE: 3216000 1308.24 36.4061 244.454 165.639 645.104 2.10371 363.028 -40.9273 -515.066 PRESSAVG: 3216000 731.037 47.4391 105.767 47.4391 379.534 187.474 119.594 192.539 -1106.18 GPRESSAVG: 3216000 735.646 55.477 100.534 40.706 380.821 192.753 129.839 186.393 -1107.99 TIMING: 3216000 CPU: 74828.3, 0.0233756/step Wall: 74828.3, 0.0233756/step, 18.0771 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3216000 6389.3706 12409.7829 5055.0499 260.3857 -113976.5920 1466.2212 1.2776 0.0000 35079.1626 -53315.3415 307.3418 -88394.5041 -53137.5441 309.1635 -11905.8140 479.4267 453850.2122 1.4632 2.8265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3216000 SMD 3216100 -21.7741 -7.20889 -25.5693 0 0 -84.3277 PRESSURE: 3216100 -12234.1 -175.307 -241.325 -175.307 -12259.8 285.763 -223.183 294.56 -13622.9 GPRESSURE: 3216100 307.394 -77.4524 49.5276 -142.987 3.57874 257.557 -96.9925 202.7 -1556.3 PRESSAVG: 3216100 708.391 46.0346 91.725 46.0346 413.871 158.912 107.059 165.884 -1055.57 GPRESSAVG: 3216100 708.766 43.1111 102.304 42.4175 405.305 161.356 96.43 165.608 -1051.47 ENERGY: 3216100 6463.0315 12401.2928 5017.3383 260.4886 -113754.0789 1250.8896 1.0231 0.0000 35033.8999 -53326.1151 306.9452 -88360.0150 -53139.4904 308.9009 -12705.5982 -415.1101 454939.5747 22.2302 20.8667 SMD 3216200 -22.1282 -6.93451 -25.1904 0 0 -110.723 PRESSURE: 3216200 -11276.6 139.146 -1.16827 139.146 -11930.4 100.492 19.1331 106.525 -12976.2 GPRESSURE: 3216200 1174.01 312.659 -54.653 104.589 468.636 196.451 42.5542 134.142 -677.969 PRESSAVG: 3216200 771.611 42.1182 0.0712845 42.1182 262.916 110.036 19.4051 116.573 -1057.39 GPRESSAVG: 3216200 773.489 48.955 -5.5862 39.2496 262.851 105.225 27.288 120.436 -1065.8 ENERGY: 3216200 6328.0335 12324.8134 4961.6075 256.1932 -113828.0320 1338.3133 1.4100 0.0000 35197.9873 -53419.6738 308.3829 -88617.6611 -53233.8293 308.1432 -12061.0531 321.5603 453674.4635 -7.6207 -9.8187 LDB: ============= START OF LOAD BALANCING ============== 74877.3 LDB: ============== END OF LOAD BALANCING =============== 74877.3 SMD 3216300 -22.1532 -6.98873 -25.4214 0 0 -94.7419 PRESSURE: 3216300 -12061.1 -202.125 -63.6628 -202.125 -12095.9 199.846 -46.8918 204.738 -13693.2 GPRESSURE: 3216300 377.126 -140.276 -82.9724 -128.422 203.489 377.412 1.50629 176.292 -1273.14 PRESSAVG: 3216300 835.542 23.059 -13.2352 23.059 336.577 140.997 7.6166 144.823 -1201.11 GPRESSAVG: 3216300 830.158 12.7529 -15.3695 17.5997 333.919 135.909 0.367133 131.948 -1190.57 ENERGY: 3216300 6412.1862 12251.8531 4943.7570 259.3913 -113716.2694 1169.0048 0.8257 0.0000 35274.9769 -53404.2744 309.0574 -88679.2513 -53223.2873 308.3508 -12616.7567 -230.8408 454067.5491 -9.6629 -8.8306 LDB: ============= START OF LOAD BALANCING ============== 74879.7 LDB: TIME 74879.7 LOAD: AVG 1.54407 MAX 1.58573 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26321 LDB: TIME 74879.7 LOAD: AVG 1.54407 MAX 1.58573 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26321 LDB: ============== END OF LOAD BALANCING =============== 74879.7 SMD 3216400 -22.4259 -7.24493 -25.5931 0 0 -82.8784 PRESSURE: 3216400 -11159.3 -260.892 6.97336 -260.892 -11746.7 157.189 20.5563 154.159 -12910.5 GPRESSURE: 3216400 1042.94 -217.838 -35.1768 -10.5214 386.348 126.811 -60.0367 297.792 -556.282 PRESSAVG: 3216400 757.933 14.9211 -38.7615 14.9211 317.427 30.5816 -25.0705 32.316 -1075.27 GPRESSAVG: 3216400 763.07 6.19961 -45.1118 31.8719 318.917 32.5498 -33.6292 34.8477 -1077.48 ENERGY: 3216400 6289.2095 12259.9510 5002.4151 252.8601 -113872.6077 1420.1449 0.6604 0.0000 35233.4424 -53413.9243 308.6935 -88647.3667 -53228.0324 308.7648 -11938.8481 291.0005 454436.6041 0.0307 1.5024 SMD 3216500 -22.2808 -7.2385 -25.4737 0 0 -91.2439 PRESSURE: 3216500 -10841.8 8.27031 -113.809 8.27031 -11520.1 220.396 -110.171 228.938 -13045.9 GPRESSURE: 3216500 1295.79 -8.51143 -240.739 103.475 417.001 331.081 -124.371 271.114 -698.229 PRESSAVG: 3216500 826.549 116.361 -74.8413 116.361 271.803 103.529 -67.1071 108.351 -958.216 GPRESSAVG: 3216500 816.055 121.218 -62.8185 116.627 277.358 114.017 -67.5779 106.212 -957.248 ENERGY: 3216500 6320.0237 12325.5459 4977.0067 256.6641 -114010.4081 1364.5621 1.0832 0.0000 35331.9612 -53433.5612 309.5567 -88765.5224 -53248.8717 308.6989 -11802.5773 338.1865 453107.9439 46.7119 45.3882 SMD 3216600 -22.15 -7.42571 -25.4698 0 0 -91.5876 PRESSURE: 3216600 -11593.7 177.045 54.0558 177.045 -12039.9 -25.0116 53.9102 -10.4683 -13323.5 GPRESSURE: 3216600 505.711 131.277 -34.8313 259.422 85.5509 -10.246 -62.2852 -280.367 -1325.43 PRESSAVG: 3216600 750.398 144.823 39.6952 144.823 361.099 26.8793 40.4692 38.0821 -1105.77 GPRESSAVG: 3216600 759.764 149.822 34.6785 146.771 358.856 26.0614 55.1403 33.8987 -1111.95 ENERGY: 3216600 6381.8108 12323.1237 5066.3488 237.3135 -113492.6478 1108.4029 1.3740 0.0000 34876.6291 -53497.6451 305.5673 -88374.2742 -53311.0002 308.6830 -12319.0344 -244.7212 454660.5282 1.9079 2.2218 SMD 3216700 -21.9696 -6.98714 -25.5598 0 0 -85.4065 PRESSURE: 3216700 -12001.8 243.981 -47.0168 243.981 -12409.4 -40.2832 -49.2136 -21.5894 -13579.8 GPRESSURE: 3216700 453.332 182.132 66.0004 275.015 -35.8864 -52.2964 -170.389 -34.7015 -1341.3 PRESSAVG: 3216700 714.604 -29.607 38.6992 -29.607 372.28 20.8884 38.6034 34.7706 -1114.02 GPRESSAVG: 3216700 710.724 -33.5726 40.2852 -37.8136 370.536 24.396 27.2061 32.207 -1104.63 ENERGY: 3216700 6374.3261 12370.1679 4973.3404 247.2449 -113354.5010 901.4672 1.7642 0.0000 35003.0478 -53483.1425 306.6749 -88486.1903 -53299.1044 307.2672 -12663.6312 -307.9508 455041.9262 -9.0456 -7.7900 SMD 3216800 -21.7907 -7.38092 -26.0226 0 0 -53.3167 PRESSURE: 3216800 -11517.1 -51.895 -49.3992 -51.895 -11913.5 311.376 -47.4174 322.32 -13215.5 GPRESSURE: 3216800 1255.97 52.0487 -77.2981 -66.7097 587.028 72.0159 -194.258 127.005 -827.98 PRESSAVG: 3216800 687.288 -58.8047 -45.1014 -58.8047 509.287 145.96 -42.2554 162.766 -1117.94 GPRESSAVG: 3216800 688.558 -64.1241 -52.4612 -43.3913 508.765 135.207 -30.0374 174.03 -1118.32 ENERGY: 3216800 6369.8932 12251.0700 4970.3788 252.3465 -113928.7269 1386.1700 1.1086 0.0000 35162.3945 -53535.3653 308.0710 -88697.7599 -53356.3583 308.1844 -12215.3574 338.3383 452863.4415 26.2119 26.3361 SMD 3216900 -21.418 -7.39457 -25.7181 0 0 -74.5472 PRESSURE: 3216900 -11816.1 -7.52549 337.028 -7.52549 -12385.9 407.924 345.195 416.182 -13679.9 GPRESSURE: 3216900 845.37 71.1794 186.286 68.4234 88.9943 222.806 89.419 -59.0298 -1213 PRESSAVG: 3216900 648.899 8.66018 17.694 8.66018 440.516 111.195 23.4962 118.745 -1128.31 GPRESSAVG: 3216900 655.123 20.651 19.1431 -6.34043 432.2 113.93 25.552 120.83 -1134.99 ENERGY: 3216900 6444.0008 12220.1571 5068.0583 244.3806 -113669.8162 1109.9087 2.4384 0.0000 35108.5895 -53472.2829 307.5996 -88580.8724 -53289.7446 308.9620 -12627.3357 -92.8792 453564.3303 -12.9643 -15.8902 SMD 3217000 -21.8362 -7.56075 -25.4062 0 0 -96.2817 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3217000 -11573.6 111.641 61.6192 111.641 -11719.5 376.48 74.2674 387.098 -12901 GPRESSURE: 3217000 977.739 152.919 -100.276 25.6483 744.314 357.083 0.658199 98.1295 -652.148 PRESSAVG: 3217000 824.974 2.99196 129.853 2.99196 320.738 213.201 142.824 221.406 -1069.19 GPRESSAVG: 3217000 818.848 -8.86747 132.233 7.98305 326.357 215.078 130.516 208.526 -1067.74 TIMING: 3217000 CPU: 74851.6, 0.023265/step Wall: 74851.6, 0.023265/step, 17.9851 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3217000 6314.2619 12369.5422 5046.6352 248.1122 -114278.4232 1450.0088 2.4141 0.0000 35330.8194 -53516.6294 309.5467 -88847.4488 -53324.2426 308.4612 -12064.7239 356.6349 452515.8248 25.5065 25.8201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3217000 WRITING COORDINATES TO DCD FILE AT STEP 3217000 WRITING COORDINATES TO RESTART FILE AT STEP 3217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3217000 FINISHED WRITING RESTART VELOCITIES SMD 3217100 -21.6352 -7.33822 -25.6706 0 0 -77.9865 PRESSURE: 3217100 -11518.7 386.484 336.928 386.484 -12295 278.075 345.359 284.792 -12648.7 GPRESSURE: 3217100 591.621 179.707 219.179 124.762 84.8243 184.898 113.857 242.377 -747.67 PRESSAVG: 3217100 738.143 -62.0264 10.579 -62.0264 306.043 195.613 19.7083 202.813 -1011.41 GPRESSAVG: 3217100 741.304 -52.699 6.42392 -69.4047 307.815 191.504 37.7122 218.946 -1015.4 ENERGY: 3217100 6330.2265 12292.8536 5054.3106 237.8809 -113580.4613 1034.2969 0.7437 0.0000 35156.3134 -53473.8356 308.0178 -88630.1491 -53290.6969 308.4460 -12154.1405 -23.7414 453675.2552 10.9269 11.2399 SMD 3217200 -21.416 -7.18552 -25.1856 0 0 -111.751 PRESSURE: 3217200 -11100.4 -48.0279 155.845 -48.0279 -11733.9 344.993 166.7 355.958 -13191.6 GPRESSURE: 3217200 1046.7 86.7683 72.3981 -132.917 454.051 287.247 46.5414 103.144 -981.56 PRESSAVG: 3217200 848.161 -5.54104 -9.37847 -5.54104 286.436 170.349 -1.35707 180.257 -1068.02 GPRESSAVG: 3217200 853.09 -17.8429 2.89914 -5.18885 289.247 177.358 -23.4987 173.996 -1067.44 ENERGY: 3217200 6357.1476 12228.9134 5024.7428 248.5313 -114203.4407 1397.8301 1.0749 0.0000 35369.0420 -53576.1586 309.8815 -88945.2006 -53389.2065 308.8136 -12008.6286 173.0632 453397.4337 22.1930 24.9657 SMD 3217300 -20.9544 -7.21251 -25.2958 0 0 -104.161 PRESSURE: 3217300 -11614.3 126.346 -67.5583 126.346 -12128.7 242.248 -66.6428 264.11 -13556.8 GPRESSURE: 3217300 739.34 19.6744 -17.9395 75.0902 306.417 248.038 -15.6053 198.03 -1245.96 PRESSAVG: 3217300 816.082 87.0111 49.9105 87.0111 347.304 175.689 56.7057 191.043 -1130.81 GPRESSAVG: 3217300 811.518 99.4638 48.5209 79.2994 348.028 174.237 61.26 179.616 -1127.57 ENERGY: 3217300 6398.8339 12358.3415 5098.3153 265.4540 -114226.8902 1420.4912 2.4771 0.0000 35147.0701 -53535.9070 307.9368 -88682.9771 -53353.2157 308.5355 -12433.2689 -66.7342 454078.8431 10.8600 10.6592 SMD 3217400 -21.145 -7.27004 -24.5398 0 0 -156.76 PRESSURE: 3217400 -12011.4 403.55 78.5047 403.55 -12400.8 124.003 75.0601 146.499 -13407.3 GPRESSURE: 3217400 604.538 272.693 26.8333 384.117 280.941 53.7042 97.7556 84.2997 -1094.52 PRESSAVG: 3217400 716.793 67.6242 0.69563 67.6242 383.194 139.744 -1.94514 163.621 -1062.2 GPRESSAVG: 3217400 718.763 64.1395 -5.96295 82.5688 381.627 138.005 10.0897 171.224 -1063.88 ENERGY: 3217400 6349.7725 12405.2288 5012.5521 249.8309 -114279.4488 1398.6284 2.2236 0.0000 35215.3144 -53645.8980 308.5347 -88861.2125 -53460.7528 308.4558 -12606.4867 -69.6803 453590.2379 12.5949 12.1707 SMD 3217500 -21.2781 -6.51982 -24.5419 0 0 -156.685 PRESSURE: 3217500 -11823.1 217.756 -36.4242 217.756 -12239.6 312.887 -27.7839 322.134 -13212.2 GPRESSURE: 3217500 850.545 123.944 -16.2422 41.8429 511.63 355.929 70.6531 92.8213 -757.159 PRESSAVG: 3217500 716.869 95.5877 105.659 95.5877 426.51 37.6282 107.483 53.2637 -1125.17 GPRESSAVG: 3217500 712.618 91.1226 110.35 103.809 428.294 30.8007 95.8465 61.0951 -1129.16 ENERGY: 3217500 6299.1107 12262.7130 5034.9718 266.0823 -114132.4460 1481.4910 1.7766 0.0000 35127.2034 -53659.0971 307.7627 -88786.3005 -53480.9364 308.1257 -12424.9529 201.6720 454299.5555 6.0706 3.9175 SMD 3217600 -21.0521 -6.61782 -24.6446 0 0 -149.615 PRESSURE: 3217600 -11794.1 88.3777 -6.68978 88.3777 -11669.3 389.214 0.025542 391.026 -13422 GPRESSURE: 3217600 696.787 -102.831 -37.1395 -36.3939 908.65 289.196 30.0993 213.508 -1077.4 PRESSAVG: 3217600 735.627 103.835 161.646 103.835 372.223 174.935 172.234 184.865 -1112.01 GPRESSAVG: 3217600 728.368 106.114 153.003 94.5069 369.749 181.149 176.499 172.833 -1110.85 ENERGY: 3217600 6303.1045 12357.6145 5062.0651 219.6783 -113755.8899 1265.7686 1.9528 0.0000 34935.2700 -53610.4360 306.0811 -88545.7060 -53426.5342 307.7945 -12295.1313 176.0126 453826.9307 -1.3872 -4.2442 SMD 3217700 -21.0481 -6.89191 -24.6763 0 0 -147.482 PRESSURE: 3217700 -11840.3 59.2176 -7.64231 59.2176 -11876.7 322.836 -10.8976 324.53 -12982.4 GPRESSURE: 3217700 540.034 84.5144 144.39 253.825 377.327 107.29 163.088 283.958 -973.544 PRESSAVG: 3217700 657.218 22.9492 120.72 22.9492 489.911 91.9983 126.341 87.4257 -1182.57 GPRESSAVG: 3217700 660.053 20.2797 124.98 31.2567 491.772 98.4501 127.041 84.3677 -1184.26 ENERGY: 3217700 6368.2742 12225.7464 5029.4132 244.6288 -113990.3235 1318.0626 1.3297 0.0000 35206.4826 -53596.3861 308.4573 -88802.8687 -53409.5867 308.0705 -12233.1175 -18.7276 453396.0311 -11.8130 -10.8111 SMD 3217800 -21.2626 -6.96584 -24.8186 0 0 -137.668 PRESSURE: 3217800 -11895.7 318.488 242.342 318.488 -11467.9 362.196 244.279 369.197 -13124 GPRESSURE: 3217800 392.801 280.988 164.997 277.067 640.777 182.38 33.4909 285.673 -992.359 PRESSAVG: 3217800 626.381 60.617 -37.8779 60.617 503.819 -3.26377 -37.1528 -1.33982 -1049.77 GPRESSAVG: 3217800 630.977 63.6592 -28.1589 48.0692 495.237 -9.173 -36.7197 7.77883 -1043.43 ENERGY: 3217800 6330.7446 12379.7752 5058.8993 237.6446 -113794.4499 1187.7000 1.4703 0.0000 34952.3612 -53645.8548 306.2309 -88598.2160 -53458.5500 308.4872 -12162.5599 13.7395 454297.4330 26.8097 27.5958 SMD 3217900 -21.4678 -6.80101 -25.0143 0 0 -124.14 PRESSURE: 3217900 -11674.3 -3.66125 170.853 -3.66125 -11461.9 226.781 180.747 234.975 -13418.4 GPRESSURE: 3217900 528.93 -58.2658 162.336 33.0933 616.77 197.725 172.572 178.804 -1159.78 PRESSAVG: 3217900 620.321 -4.85738 97.1366 -4.85738 454.168 120.163 103.021 126.553 -1105.21 GPRESSAVG: 3217900 624.737 -4.36362 87.1389 -6.2162 456.006 132.987 98.0254 132.077 -1109.69 ENERGY: 3217900 6333.7670 12373.1623 5079.7957 258.6077 -113770.2068 1186.7686 1.5461 0.0000 34920.0776 -53616.4820 305.9480 -88536.5595 -53431.3175 307.3238 -12184.8532 -4.6929 454804.9203 -10.2402 -9.6498 SMD 3218000 -21.632 -6.99976 -24.8357 0 0 -136.614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3218000 -11369.5 -132.944 -213.047 -132.944 -11885.6 58.9129 -205.619 60.6639 -12717.6 GPRESSURE: 3218000 1015.21 -213.696 -269.033 -79.5704 416.607 6.81626 76.7739 131.616 -769.98 PRESSAVG: 3218000 622.226 43.4344 62.4404 43.4344 471.313 104.345 74.3216 108.849 -1013.39 GPRESSAVG: 3218000 615.348 48.2421 64.3229 43.5135 482.105 94.5498 81.0763 110.416 -1019.27 TIMING: 3218000 CPU: 74874.8, 0.0232439/step Wall: 74874.8, 0.0232439/step, 17.9624 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3218000 6293.3782 12238.5066 5057.0383 224.8364 -113757.9104 1321.1753 1.9670 0.0000 35057.4158 -53563.5928 307.1513 -88621.0086 -53383.1390 307.1279 -11990.8908 220.6137 454765.8478 26.7170 26.0599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3218000 WRITING COORDINATES TO DCD FILE AT STEP 3218000 WRITING COORDINATES TO RESTART FILE AT STEP 3218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3218000 FINISHED WRITING RESTART VELOCITIES SMD 3218100 -21.3527 -6.92317 -24.9772 0 0 -126.855 PRESSURE: 3218100 -12012.5 -45.4787 -130.255 -45.4787 -11726.4 240.98 -120.293 236.6 -13350.5 GPRESSURE: 3218100 653.439 -22.7924 31.2181 -122.366 477.592 322.989 -113.875 173.565 -1143.23 PRESSAVG: 3218100 570.584 -70.135 -24.4162 -70.135 414.676 141.534 -16.7166 141.686 -957.605 GPRESSAVG: 3218100 572.596 -65.8092 -18.5664 -71.6073 403.355 143.46 -23.3529 133.652 -941.781 ENERGY: 3218100 6350.8571 12403.8679 5046.9073 255.0132 -114088.3788 1405.7393 0.8789 0.0000 35076.0453 -53549.0699 307.3145 -88625.1152 -53370.1885 308.4095 -12363.1409 -4.0653 454801.1822 9.2186 11.3899 SMD 3218200 -21.6437 -6.78531 -24.9891 0 0 -126.096 PRESSURE: 3218200 -12268.8 -502.778 240.893 -502.778 -12154.4 188.684 242.591 186.49 -13620.2 GPRESSURE: 3218200 334.129 -360.276 183.324 -370.596 276.26 165.175 367.501 275.617 -1380.17 PRESSAVG: 3218200 518.194 -95.2692 -23.0855 -95.2692 466.952 213.38 -15.7954 208.579 -1006.83 GPRESSAVG: 3218200 529.082 -90.9196 -27.8468 -87.2294 473.687 216.753 -13.76 204.936 -1018.08 ENERGY: 3218200 6304.5002 12241.8393 5096.5038 252.5412 -113848.1514 1174.7284 1.1457 0.0000 35180.2420 -53596.6507 308.2274 -88776.8927 -53415.4783 307.7962 -12681.1579 -256.5949 455051.2467 -7.2288 -5.1043 SMD 3218300 -21.4987 -6.77927 -25.3755 0 0 -99.3184 PRESSURE: 3218300 -11884.4 -82.615 -50.6301 -82.615 -11919 335.839 -41.7086 332.561 -13274.3 GPRESSURE: 3218300 595.485 -129.167 -47.4652 -141.742 471.422 458.813 246.676 407.199 -982.918 PRESSAVG: 3218300 458.864 -9.21924 66.0402 -9.21924 454.438 121.909 69.0409 121.573 -1047.47 GPRESSAVG: 3218300 454.674 -20.6378 70.0913 -19.3524 455.929 119.185 65.1883 133.574 -1048.16 ENERGY: 3218300 6387.0920 12329.0560 5099.1635 250.8726 -114106.9409 1342.8560 1.0400 0.0000 35190.6118 -53506.2489 308.3183 -88696.8608 -53324.4563 308.2800 -12359.2459 27.9960 455301.0669 -44.7214 -45.8508 SMD 3218400 -21.1254 -7.19548 -25.3676 0 0 -99.9394 PRESSURE: 3218400 -11991.8 -83.4749 158.353 -83.4749 -11982.8 306.472 148.992 307.295 -13144.8 GPRESSURE: 3218400 601.37 -41.0652 165.532 -163.668 345.249 347.826 98.8269 421.718 -896.264 PRESSAVG: 3218400 535.941 -6.06134 64.2101 -6.06134 436.78 223.746 65.1912 224.617 -1041.39 GPRESSAVG: 3218400 531.032 -18.7612 54.1076 3.00231 439.042 214.115 70.4539 227.343 -1039.52 ENERGY: 3218400 6325.4267 12245.8309 5053.8070 233.2793 -113881.9417 1297.7326 0.4831 0.0000 35197.0353 -53528.3469 308.3745 -88725.3822 -53343.5363 308.5876 -12373.1610 16.7853 454063.1649 -22.8898 -23.1492 SMD 3218500 -21.6972 -6.99389 -25.2499 0 0 -108.187 PRESSURE: 3218500 -11719.2 4.36215 231.17 4.36215 -11613 94.965 225.986 94.3914 -12960 GPRESSURE: 3218500 499.081 57.8849 91.11 139.879 595.121 24.6076 76.8654 177.499 -622.337 PRESSAVG: 3218500 697.069 41.6237 93.0556 41.6237 445.125 153.11 81.0403 151.203 -1050.72 GPRESSAVG: 3218500 694.306 45.9382 99.9953 41.3027 439.797 162.088 80.6039 133.465 -1050.6 ENERGY: 3218500 6323.3160 12428.8997 5042.7637 259.5556 -113626.7237 1150.3746 1.3126 0.0000 34923.4594 -53497.0422 305.9776 -88420.5016 -53318.2619 307.9099 -12097.4008 157.2884 453869.6225 30.4913 27.8337 SMD 3218600 -21.2436 -6.84538 -25.792 0 0 -70.5937 PRESSURE: 3218600 -11544.3 -12.3745 80.1544 -12.3745 -12312.3 263.606 65.5717 269.728 -13354.4 GPRESSURE: 3218600 571.3 212.488 4.06138 114.379 83.9267 217.281 -49.9516 266.01 -1036.77 PRESSAVG: 3218600 608.875 -101.644 64.2602 -101.644 355.277 95.5489 48.2865 97.2999 -968.445 GPRESSAVG: 3218600 611.92 -89.6272 63.6849 -95.6415 361.187 93.4946 48.0118 99.2933 -969.248 ENERGY: 3218600 6374.3615 12319.0475 5072.1366 256.6183 -113587.6220 881.8079 1.1405 0.0000 35168.9872 -53513.5225 308.1288 -88682.5097 -53325.9621 308.0839 -12403.6467 -127.1826 454952.8026 -1.4309 1.2863 SMD 3218700 -21.2943 -7.0002 -25.5964 0 0 -84.2526 PRESSURE: 3218700 -11209.5 -120.215 -60.1874 -120.215 -12027.1 330.476 -70.5483 340.453 -13087.9 GPRESSURE: 3218700 718.747 -42.5841 -197.975 -161.383 325.114 133.081 -240.562 353.105 -967.559 PRESSAVG: 3218700 616.835 -96.9779 28.5774 -96.9779 369.834 217.872 16.6001 226.607 -1020.41 GPRESSAVG: 3218700 615.974 -96.6716 31.0668 -105.873 365.365 224.368 11.521 231.774 -1027.05 ENERGY: 3218700 6423.8067 12275.3632 5044.0980 247.1532 -113914.0132 1331.7785 0.9296 0.0000 35151.2730 -53439.6111 307.9736 -88590.8841 -53257.1526 307.7742 -12108.1599 25.4341 453991.6304 -11.2475 -15.2354 SMD 3218800 -21.701 -7.17216 -25.7443 0 0 -74.0465 PRESSURE: 3218800 -11564.7 -446.627 314.72 -446.627 -12159 179.751 311.574 179.653 -12963.6 GPRESSURE: 3218800 464.364 -315.023 85.4644 -422.151 248.23 275.901 78.8141 342.61 -1084.86 PRESSAVG: 3218800 716.335 -67.8778 8.78359 -67.8778 300.721 122.441 1.9105 129.885 -1013.87 GPRESSAVG: 3218800 718.606 -69.1811 0.0405147 -68.2282 307.461 131.1 8.41868 131.005 -1006.03 ENERGY: 3218800 6390.5730 12257.0793 5047.4728 256.1260 -113565.5426 1034.5178 0.2509 0.0000 35085.5630 -53493.9596 307.3979 -88579.5227 -53305.0936 308.2502 -12229.0951 -124.0888 454591.7636 1.0626 6.6790 SMD 3218900 -21.5243 -7.26699 -25.7979 0 0 -70.3886 PRESSURE: 3218900 -12271.2 152.738 520.067 152.738 -12335.1 -320.993 528.627 -318.179 -13351.9 GPRESSURE: 3218900 344.603 82.4184 464.886 154.625 267.445 2.45693 400.262 -50.8133 -1428.26 PRESSAVG: 3218900 626.951 -41.4138 22.7206 -41.4138 262.912 138.938 26.3004 140.836 -1037 GPRESSAVG: 3218900 628.598 -36.8467 25.2314 -35.499 259.046 122.32 25.4322 147.441 -1036.62 ENERGY: 3218900 6412.2968 12313.4132 5068.5000 260.9594 -113673.4114 1087.3726 0.7242 0.0000 35095.8547 -53434.2905 307.4881 -88530.1453 -53246.9356 308.5029 -12652.7478 -272.0715 453659.2537 -49.0454 -49.6584 SMD 3219000 -21.1183 -7.03655 -25.8836 0 0 -64.5031 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3219000 -11506.8 -0.376946 -157.194 -0.376946 -12264.9 -419.647 -150.074 -416.12 -13049.9 GPRESSURE: 3219000 993.707 -131.335 106.974 -17.3127 365.591 -336.48 44.3745 -7.65618 -978.499 PRESSAVG: 3219000 790.024 46.7264 83.2593 46.7264 328.7 -7.433 89.5486 -4.14543 -1099.73 GPRESSAVG: 3219000 793.284 32.2522 85.1519 41.813 322.839 -5.99421 93.7831 -7.65993 -1104.62 TIMING: 3219000 CPU: 74898.1, 0.0233015/step Wall: 74898.1, 0.0233015/step, 18.0004 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3219000 6268.8283 12179.3313 5062.9681 256.2558 -113811.6845 1224.1397 0.5275 0.0000 35317.0649 -53502.5689 309.4262 -88819.6338 -53315.7365 308.3266 -12273.8695 126.9330 453441.4874 6.3310 3.8333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3219000 WRITING COORDINATES TO DCD FILE AT STEP 3219000 WRITING COORDINATES TO RESTART FILE AT STEP 3219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3219000 FINISHED WRITING RESTART VELOCITIES SMD 3219100 -21.6415 -7.09445 -25.7412 0 0 -74.4677 PRESSURE: 3219100 -11099.7 -142.936 -168.568 -142.936 -11147.9 -240.999 -157.863 -239.012 -12310 GPRESSURE: 3219100 1179.61 -58.7598 -108.532 -189.168 1244.19 -102.928 -148.116 -52.6243 -191.557 PRESSAVG: 3219100 666.486 -82.6077 32.0547 -82.6077 414.041 -126.035 42.8604 -122.562 -1074.88 GPRESSAVG: 3219100 657.41 -79.337 37.6761 -89.6771 420.647 -123.661 45.6936 -121.632 -1071.71 ENERGY: 3219100 6261.2633 12329.6767 5035.1801 225.9230 -113989.1744 1410.5583 1.8989 0.0000 35273.9601 -53450.7140 309.0485 -88724.6741 -53260.6158 308.2884 -11519.2212 744.0821 454048.8733 1.8819 2.1157 SMD 3219200 -21.4296 -7.2144 -25.8661 0 0 -65.8612 PRESSURE: 3219200 -12068.9 121.785 132.629 121.785 -11781.1 -136.192 147.997 -134.483 -13619.6 GPRESSURE: 3219200 220.183 -42.4435 -56.2865 -122.332 306.682 -168.973 112.989 -49.0183 -1324.81 PRESSAVG: 3219200 691.875 -77.8627 -21.6944 -77.8627 414.563 -41.0141 -5.07922 -39.859 -1134.1 GPRESSAVG: 3219200 691.436 -69.4777 -25.1903 -79.6376 413.13 -49.4283 -25.6268 -42.911 -1132.2 ENERGY: 3219200 6436.2416 12277.1028 5006.8658 241.7123 -113608.9431 1162.5924 3.2089 0.0000 35012.1544 -53469.0648 306.7547 -88481.2193 -53280.0573 308.3791 -12489.8550 -265.9829 454990.4887 -9.2191 -9.2126 SMD 3219300 -21.5689 -7.16263 -25.7382 0 0 -74.8157 PRESSURE: 3219300 -12026.2 192.835 -224.823 192.835 -12138.3 100.095 -210.555 96.9887 -13721.9 GPRESSURE: 3219300 520.37 222.534 -128.619 84.975 -41.6969 41.5691 -221.902 -9.23235 -1411.49 PRESSAVG: 3219300 879.102 -60.9193 51.9697 -60.9193 354.299 2.24685 66.1923 2.64991 -1139.12 GPRESSAVG: 3219300 879.936 -58.0546 49.8139 -50.8309 352.211 10.101 79.3212 3.12616 -1140.35 ENERGY: 3219300 6385.0600 12224.9271 5024.6726 225.9796 -113598.4344 1209.0540 2.6828 0.0000 35070.4174 -53455.6409 307.2652 -88526.0582 -53270.1144 307.8323 -12628.8134 -310.9380 456196.1217 31.4278 30.5990 SMD 3219400 -21.7995 -7.29659 -25.9232 0 0 -62.0297 PRESSURE: 3219400 -11553.5 185.369 -137.491 185.369 -12031.4 -76.9133 -138.958 -81.936 -13320.8 GPRESSURE: 3219400 737.513 124.955 -71.1952 52.7426 462.829 -26.8132 -179.906 122.993 -1112.59 PRESSAVG: 3219400 854.457 51.2372 29.7332 51.2372 394.537 -128.409 35.5973 -134.463 -1200.84 GPRESSAVG: 3219400 859.734 36.1054 28.9776 52.7375 393.005 -128.016 40.7491 -131.929 -1204.48 ENERGY: 3219400 6477.8529 12284.8476 5053.1111 246.1302 -113769.8073 1254.9703 1.8571 0.0000 35133.1169 -53317.9211 307.8145 -88451.0380 -53138.8659 308.0411 -12301.9002 29.2492 454519.0049 16.0515 16.0856 SMD 3219500 -21.7867 -7.29777 -26.1148 0 0 -48.7881 PRESSURE: 3219500 -11070 233.475 207.411 233.475 -11681.6 160.545 204.758 154.369 -13565.5 GPRESSURE: 3219500 976.557 5.36825 275.232 47.3477 663.457 204.768 -25.2523 219.675 -1376.03 PRESSAVG: 3219500 779.476 36.9281 60.9881 36.9281 448.545 -53.3174 59.5772 -60.0141 -1296.54 GPRESSAVG: 3219500 775.654 44.4526 50.5648 27.6489 456.314 -59.6845 59.5413 -58.6858 -1299.02 ENERGY: 3219500 6385.7017 12246.1361 5083.2555 231.7883 -113589.7049 1211.1562 1.4540 0.0000 35183.2360 -53246.9771 308.2536 -88430.2131 -53064.8915 308.5340 -12105.6672 87.9931 455331.0021 -22.8406 -22.3490 SMD 3219600 -21.7534 -7.06323 -25.5344 0 0 -89.1832 PRESSURE: 3219600 -11925 -36.1474 -113.477 -36.1474 -12280.7 -128.413 -105.243 -137.044 -13876.3 GPRESSURE: 3219600 256.301 -57.5774 180.215 9.3715 -192.597 -250.353 172.586 -198.907 -1705.86 PRESSAVG: 3219600 797.119 35.1999 -7.93397 35.1999 491.106 -40.1459 -8.51324 -45.9176 -1256.48 GPRESSAVG: 3219600 791.105 33.3325 2.51206 53.1364 487.878 -35.6856 -9.37193 -47.849 -1253.37 ENERGY: 3219600 6444.1336 12214.3616 5099.0183 239.1112 -113674.0775 1280.5152 1.6733 0.0000 35218.9886 -53176.2758 308.5669 -88395.2645 -52991.4503 309.0283 -12693.9729 -547.3866 456015.4787 10.5823 8.5373 SMD 3219700 -21.4837 -7.21467 -25.2702 0 0 -107.61 PRESSURE: 3219700 -11276.5 -100.577 -188.518 -100.577 -11498 97.0665 -177.187 82.9905 -12693 GPRESSURE: 3219700 855.679 -268.375 -144.368 -78.1138 550.508 21.5153 -93.3044 221.681 -639.818 PRESSAVG: 3219700 808.398 41.751 18.6313 41.751 519.713 -80.6133 30.9059 -95.638 -1319.83 GPRESSAVG: 3219700 815.327 47.1325 9.32593 36.4825 516.954 -84.5932 27.1363 -94.8233 -1316.05 ENERGY: 3219700 6376.2894 12313.8238 5100.2522 231.9155 -113792.3650 1450.7783 2.0346 0.0000 35121.9901 -53195.2812 307.7170 -88317.2713 -53011.0389 309.0610 -11822.5045 255.4561 455200.8112 2.7596 5.4108 SMD 3219800 -21.7998 -7.0997 -25.9492 0 0 -60.5008 PRESSURE: 3219800 -11160.3 -115.781 33.3901 -115.781 -12182.4 122.337 46.5809 103.192 -13595.4 GPRESSURE: 3219800 948.428 -33.2459 122.252 -20.5274 246.603 -8.72733 10.3831 50.4253 -1220.04 PRESSAVG: 3219800 754.794 -30.5522 -35.277 -30.5522 545.192 74.1123 -24.7039 55.6915 -1277.25 GPRESSAVG: 3219800 758.177 -37.7328 -26.4433 -38.1173 553.984 75.1175 -26.2537 50.8535 -1277.87 ENERGY: 3219800 6401.2539 12336.7700 5029.3828 258.8285 -114164.1270 1555.4463 2.5557 0.0000 35372.5360 -53207.3537 309.9122 -88579.8897 -53024.5443 309.8434 -12312.6952 -8.3364 455102.9136 7.5789 11.4298 SMD 3219900 -22.0716 -7.09198 -25.4962 0 0 -92.0426 PRESSURE: 3219900 -11929.8 4.66248 -240.785 4.66248 -12185.3 294.977 -223.558 285.851 -13671.1 GPRESSURE: 3219900 355.937 105.351 -255.815 -90.8083 98.9085 92.4538 -334.601 136.282 -1394.72 PRESSAVG: 3219900 706.989 18.094 -7.60207 18.094 442.538 94.7716 9.24221 82.0664 -1219.28 GPRESSAVG: 3219900 702.577 18.929 -5.65798 18.4286 439.647 99.2381 4.22166 82.963 -1220.59 ENERGY: 3219900 6400.8541 12247.5558 5078.0073 277.1567 -113509.8264 1307.4965 3.7394 0.0000 35054.6248 -53140.3917 307.1268 -88195.0165 -52954.9294 309.2166 -12595.4001 -313.2926 457085.5267 -23.2526 -26.1214 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3220000 -21.8937 -6.95323 -25.856 0 0 -67.1152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3220000 -11491.1 86.3131 39.4144 86.3131 -11826.4 56.0312 45.8724 43.3195 -13591.1 GPRESSURE: 3220000 664.801 -3.61035 -23.8269 -38.9323 566.559 -225.926 -17.3326 -87.8955 -1376.22 PRESSAVG: 3220000 808.298 6.9558 -73.0924 6.9558 479.856 -1.61972 -61.1055 -13.5766 -1228.55 GPRESSAVG: 3220000 809.802 6.13434 -76.0967 3.78332 477.238 -8.17449 -72.449 -19.5814 -1226.56 TIMING: 3220000 CPU: 74921.4, 0.0233405/step Wall: 74921.4, 0.0233405/step, 18.024 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220000 6442.4161 12259.8364 5096.8268 238.9547 -113553.6839 1291.5508 1.8797 0.0000 35020.2631 -53201.9561 306.8258 -88222.2192 -53021.5686 308.2608 -12302.8805 -48.2872 456499.0597 19.8680 20.1603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3220000 WRITING COORDINATES TO DCD FILE AT STEP 3220000 WRITING COORDINATES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART VELOCITIES SMD 3220100 -21.6635 -7.03447 -25.9475 0 0 -60.8279 PRESSURE: 3220100 -11064.7 -378.95 -286.453 -378.95 -12033.6 -277.799 -281.034 -284.908 -13329.8 GPRESSURE: 3220100 915.548 -63.2085 -138.102 -314.155 462.661 -202.63 -195.695 -103.48 -1348.33 PRESSAVG: 3220100 685.681 -29.8072 6.10867 -29.8072 471.728 -59.6058 10.9975 -70.6212 -1249.11 GPRESSAVG: 3220100 678.517 -21.5612 10.695 -29.1467 471.229 -57.1742 25.0631 -54.4722 -1251.81 ENERGY: 3220100 6391.1554 12203.3040 5033.0400 237.2252 -113524.9936 1279.4072 1.3251 0.0000 35188.6573 -53190.8794 308.3011 -88379.5367 -53005.5570 308.2233 -12142.6918 9.9596 454878.0574 -30.5653 -34.0209 SMD 3220200 -21.9391 -7.1949 -25.6069 0 0 -84.5608 PRESSURE: 3220200 -11195.2 -508.089 -64.1419 -508.089 -11588.5 -162.189 -49.5954 -174.38 -13261.2 GPRESSURE: 3220200 871.088 -274.788 -186.297 -422.785 785.224 39.5041 58.5962 -12.9658 -1012.11 PRESSAVG: 3220200 714.248 -62.4209 -41.5007 -62.4209 472.727 43.7111 -33.6523 35.12 -1178.82 GPRESSAVG: 3220200 719.171 -59.6976 -37.0366 -61.8468 475.395 46.1909 -32.5343 20.4915 -1179.33 ENERGY: 3220200 6407.3205 12188.7809 5067.8179 255.7598 -113767.7689 1414.8013 3.0612 0.0000 35181.7132 -53248.5140 308.2403 -88430.2272 -53061.3341 308.6367 -12014.9502 214.7331 454018.9098 2.7188 5.0779 LDB: ============= START OF LOAD BALANCING ============== 74970.5 LDB: ============== END OF LOAD BALANCING =============== 74970.5 SMD 3220300 -21.9248 -7.19361 -25.7244 0 0 -76.4666 PRESSURE: 3220300 -10718.9 -84.8069 -240.159 -84.8069 -12259.8 146.333 -235.291 138.456 -13427.2 GPRESSURE: 3220300 1124.41 -0.0640573 -208.796 15.7826 290.06 166.873 -146.162 223.035 -1170.11 PRESSAVG: 3220300 767.371 -56.1553 -55.5066 -56.1553 409.982 14.3284 -41.085 3.57069 -1164.67 GPRESSAVG: 3220300 765.098 -63.139 -55.9861 -52.4636 405.699 19.9149 -42.6182 2.94937 -1164.12 ENERGY: 3220300 6332.0441 12323.5247 5112.1111 265.3484 -113763.1187 1182.4850 2.4429 0.0000 35302.4913 -53242.6712 309.2985 -88545.1625 -53061.6727 309.1778 -12135.2855 81.4516 453798.2749 4.2273 2.2246 LDB: ============= START OF LOAD BALANCING ============== 74972.8 LDB: TIME 74972.8 LOAD: AVG 1.5492 MAX 1.59303 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26684 LDB: TIME 74972.8 LOAD: AVG 1.5492 MAX 1.59303 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26684 LDB: ============== END OF LOAD BALANCING =============== 74972.8 SMD 3220400 -21.5008 -6.97655 -25.5545 0 0 -88.3408 PRESSURE: 3220400 -10684.1 -235.859 -177.37 -235.859 -12014.3 -285.668 -178.19 -290.331 -13388 GPRESSURE: 3220400 1120.63 -226.051 -121.294 99.089 336.919 -167.976 -174.462 -211.544 -1137.45 PRESSAVG: 3220400 826.963 -72.6109 -14.6819 -72.6109 336.936 -44.8256 -12.7359 -51.7679 -1211.06 GPRESSAVG: 3220400 827.8 -69.6973 -15.4302 -80.2413 337.543 -45.4249 -18.2812 -57.8488 -1209.6 ENERGY: 3220400 6342.1913 12259.8724 5045.7257 233.3267 -113865.6342 1573.3420 1.7556 0.0000 35177.5295 -53231.8910 308.2036 -88409.4205 -53049.5027 309.3726 -12028.8079 106.6998 454498.1781 -15.7203 -14.7520 SMD 3220500 -20.8878 -7.05761 -25.3897 0 0 -99.8644 PRESSURE: 3220500 -11663.8 72.0092 -37.6175 72.0092 -12056.3 21.019 -40.1694 26.6417 -13657 GPRESSURE: 3220500 681.467 -149.751 -12.9962 83.6123 266.427 44.342 -13.2706 3.4551 -1402.27 PRESSAVG: 3220500 756.308 -79.0764 -104.243 -79.0764 412.127 -40.1979 -105.671 -40.332 -1157.3 GPRESSAVG: 3220500 759.126 -87.6526 -115.27 -53.1901 416.848 -43.0375 -94.4656 -41.4143 -1157.3 ENERGY: 3220500 6461.4848 12288.4068 5046.6336 262.3248 -113599.6393 1066.3648 1.1158 0.0000 35267.9376 -53205.3712 308.9957 -88473.3088 -53022.3584 309.3250 -12459.0078 -151.4601 455057.8624 3.7128 6.2234 SMD 3220600 -21.3961 -6.80611 -25.3358 0 0 -103.676 PRESSURE: 3220600 -11763.7 -86.9419 -175.461 -86.9419 -11962.6 44.0722 -182.681 49.6471 -13269.9 GPRESSURE: 3220600 829.496 -34.6563 -92.9539 -95.5716 657.511 -17.1361 -99.87 -60.7529 -1032.74 PRESSAVG: 3220600 722.901 6.6979 -25.5264 6.6979 372.203 47.2423 -33.3407 53.8969 -1097.31 GPRESSAVG: 3220600 724.982 11.0935 -11.6646 -15.1641 374.603 44.0202 -32.8489 58.4597 -1098.02 ENERGY: 3220600 6343.4950 12276.9721 5054.1108 266.0677 -113780.4454 1361.8122 0.9984 0.0000 35218.2106 -53258.7788 308.5601 -88476.9894 -53073.0711 309.2349 -12332.0492 151.4234 453284.3702 -0.7369 0.5229 SMD 3220700 -21.5903 -7.49624 -25.4637 0 0 -94.8601 PRESSURE: 3220700 -11548.7 120.473 310.523 120.473 -11852.9 -56.3295 300.916 -59.911 -13340.2 GPRESSURE: 3220700 797.925 176.057 184.4 16.5134 691.062 -105.88 120.82 -117.788 -1163.02 PRESSAVG: 3220700 833.872 -70.0944 -77.1446 -70.0944 340.85 21.5743 -84.1983 24.088 -1116.41 GPRESSAVG: 3220700 835.462 -77.7577 -89.6198 -73.0534 326.819 25.7046 -82.8704 21.6727 -1113.13 ENERGY: 3220700 6374.6917 12358.1401 5082.9319 256.1803 -113800.0994 1394.9376 1.3015 0.0000 35152.2940 -53179.6224 307.9825 -88331.9163 -52995.8598 308.4802 -12247.2913 108.6541 453917.1420 19.4362 16.3822 SMD 3220800 -21.6145 -7.65152 -25.718 0 0 -77.2612 PRESSURE: 3220800 -11060.7 -248.396 -205.482 -248.396 -12206.9 -121.56 -222.992 -125.562 -12531.2 GPRESSURE: 3220800 1137.91 38.9973 -181.529 15.7761 477.956 -72.396 -184.752 50.8699 -335.083 PRESSAVG: 3220800 669.04 -10.9481 -0.799349 -10.9481 336.717 52.1081 -14.5692 48.3484 -1019.59 GPRESSAVG: 3220800 657.065 -3.90301 -3.3751 -4.6614 345.625 51.113 -20.3177 48.4667 -1027.34 ENERGY: 3220800 6324.1521 12317.7869 5042.9124 257.0996 -113833.1700 1362.2357 1.2034 0.0000 35243.6046 -53284.1754 308.7825 -88527.7800 -53104.7485 308.7216 -11932.9239 426.9289 453687.6609 -4.6113 -8.2168 SMD 3220900 -21.3733 -7.68615 -25.8561 0 0 -67.7366 PRESSURE: 3220900 -11543.8 -463.093 -201.778 -463.093 -11735.2 -289.153 -209.811 -298.733 -13306 GPRESSURE: 3220900 546.049 -285.551 -44.5211 -257.572 199.891 -247.833 -180.1 -81.7131 -1115.42 PRESSAVG: 3220900 730.044 31.2694 -141.047 31.2694 454.596 67.9399 -153.459 62.1829 -1142.05 GPRESSAVG: 3220900 721.33 34.7116 -132.152 36.2469 454.164 76.1148 -153.247 66.0681 -1137.21 ENERGY: 3220900 6365.6436 12269.2485 5016.7188 257.2805 -113837.1841 1328.4271 1.9736 0.0000 35186.0991 -53411.7929 308.2787 -88597.8920 -53223.2422 308.7314 -12195.0245 -123.1611 455319.1311 14.1963 12.7610 SMD 3221000 -21.5444 -7.52833 -25.3311 0 0 -104.284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3221000 -11186 54.4273 17.7759 54.4273 -11278.6 -187.815 29.7794 -188.672 -13128.7 GPRESSURE: 3221000 714.821 1.92278 69.9667 7.58185 260.232 65.9143 19.6695 15.1556 -1174.44 PRESSAVG: 3221000 712.11 -67.2755 -118.089 -67.2755 354.434 56.7089 -117.604 52.6895 -1082.27 GPRESSAVG: 3221000 726.633 -73.4545 -116.848 -68.8445 349.425 56.4897 -121.633 51.4927 -1089.78 TIMING: 3221000 CPU: 74944.7, 0.0232158/step Wall: 74944.7, 0.0232158/step, 17.9213 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3221000 6362.4108 12364.8120 5015.3763 231.4341 -113827.1592 1136.7330 2.3787 0.0000 35338.8169 -53375.1973 309.6167 -88714.0142 -53188.0576 308.9536 -11864.4382 -66.4616 456128.5076 -5.2426 -4.5750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3221000 WRITING COORDINATES TO DCD FILE AT STEP 3221000 WRITING COORDINATES TO RESTART FILE AT STEP 3221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3221000 FINISHED WRITING RESTART VELOCITIES SMD 3221100 -21.4935 -7.32038 -25.8984 0 0 -64.9379 PRESSURE: 3221100 -11809.7 -176.606 -4.51242 -176.606 -11223.8 -154.548 8.43587 -158.199 -13267.1 GPRESSURE: 3221100 629.472 2.90783 133.659 -167.999 710.32 -198.123 215.565 -102.649 -869.281 PRESSAVG: 3221100 678.571 -24.6881 -82.5965 -24.6881 374.323 -52.2614 -69.3122 -57.2593 -1110.17 GPRESSAVG: 3221100 685.05 -25.1776 -86.1215 -31.5864 380.488 -61.4771 -77.5956 -61.5011 -1106.56 ENERGY: 3221100 6419.8667 12254.6491 5020.8222 246.7036 -113953.2101 1430.8099 1.2444 0.0000 35292.8147 -53286.2995 309.2137 -88579.1142 -53100.4575 309.1490 -12100.2154 156.8370 455008.2960 -19.0903 -13.6727 SMD 3221200 -21.3196 -7.66909 -25.8664 0 0 -67.2305 PRESSURE: 3221200 -11119.8 -59.8216 -15.58 -59.8216 -11263.3 -2.94059 0.681875 -6.79675 -13428.3 GPRESSURE: 3221200 1105.81 -174.9 36.2906 -130.855 632.065 -3.35352 169.867 23.746 -1360.06 PRESSAVG: 3221200 718.625 -202.805 -97.6913 -202.805 402.073 -21.2963 -86.9431 -24.5716 -1120.03 GPRESSAVG: 3221200 709.658 -196.879 -96.7545 -193.345 399.002 -19.5422 -87.9025 -13.5654 -1116.56 ENERGY: 3221200 6401.8116 12360.5976 5045.4545 254.2963 -113545.8815 1155.4405 1.1257 0.0000 35082.3613 -53244.7938 307.3698 -88327.1551 -53061.0274 308.2624 -11937.0988 125.9383 456133.1214 0.2229 -2.6321 SMD 3221300 -21.7146 -7.72542 -25.7537 0 0 -75.1308 PRESSURE: 3221300 -11565.2 54.5754 -117.072 54.5754 -11361.8 -129.342 -110.221 -135.071 -13732.7 GPRESSURE: 3221300 796.304 99.7414 -15.976 147.199 506.764 4.75175 -171.366 -12.2008 -1736.12 PRESSAVG: 3221300 849.318 -29.5931 -107.004 -29.5931 477.436 22.1539 -96.8687 17.7947 -1316.11 GPRESSAVG: 3221300 851.473 -38.2619 -116.106 -27.0588 482.034 23.406 -82.132 14.5855 -1313.07 ENERGY: 3221300 6323.5924 12295.6979 5087.6750 262.9045 -113857.5123 1348.7409 1.1774 0.0000 35326.3781 -53211.3460 309.5078 -88537.7241 -53018.5841 308.8436 -12219.9077 -144.3492 455205.9670 3.5479 6.8123 SMD 3221400 -21.4763 -7.61089 -25.4757 0 0 -94.5112 PRESSURE: 3221400 -11982.3 -68.0885 -188.554 -68.0885 -11924.9 -144.257 -170.766 -148.806 -14173.5 GPRESSURE: 3221400 571.957 -106.15 -124.899 -18.6335 390.962 -145.451 -191.174 -23.1056 -1514.27 PRESSAVG: 3221400 829.494 -126.543 -74.3791 -126.543 464.134 -11.1476 -63.7898 -17.7965 -1353.05 GPRESSAVG: 3221400 834.439 -120.237 -59.6072 -133.308 464.63 -7.13575 -68.8463 -20.9124 -1349.09 ENERGY: 3221400 6410.6184 12398.4014 5106.1754 248.4242 -113635.1037 1347.3111 1.1414 0.0000 34831.0915 -53291.9404 305.1684 -88123.0319 -53102.1352 308.8898 -12693.5938 -183.7846 455135.5517 -19.8061 -16.6735 SMD 3221500 -21.5679 -7.2788 -25.3259 0 0 -104.992 PRESSURE: 3221500 -12163 -115.465 83.8909 -115.465 -11717.4 -119.673 95.52 -125.209 -13626.2 GPRESSURE: 3221500 544.959 -82.0959 130.191 -184.596 622.23 -87.4332 117.391 -257.618 -1251.09 PRESSAVG: 3221500 698.254 -49.8183 11.4842 -49.8183 701.178 64.3107 27.3852 59.1542 -1334.73 GPRESSAVG: 3221500 698.354 -51.54 13.1524 -59.6459 693.712 54.4314 30.6675 51.9242 -1332.45 ENERGY: 3221500 6415.7407 12279.4688 5046.4239 228.8365 -113992.1592 1390.9083 0.3317 0.0000 35177.5867 -53452.8625 308.2041 -88630.4492 -53259.5547 308.0584 -12502.2000 -27.9657 454334.4200 21.5680 19.8718 SMD 3221600 -21.7024 -7.17675 -25.509 0 0 -92.3378 PRESSURE: 3221600 -11962.2 173.963 -491.455 173.963 -11795.3 55.1375 -484.496 43.1568 -13415.4 GPRESSURE: 3221600 320.508 307.503 -313.375 245.563 304.683 -93.6776 -502.533 -55.9427 -1381.64 PRESSAVG: 3221600 826.608 -16.2968 -89.9741 -16.2968 503.223 44.9145 -78.0628 33.8793 -1333.36 GPRESSAVG: 3221600 816.982 -23.9043 -99.5672 -2.77442 503.968 39.6843 -85.1697 34.9674 -1342.6 ENERGY: 3221600 6358.1175 12294.1372 5088.3984 243.7990 -113540.6129 956.6563 0.6902 0.0000 35086.5555 -53512.2590 307.4066 -88598.8145 -53329.3754 307.8354 -12390.9630 -252.1503 454541.1762 -1.1750 -7.2166 SMD 3221700 -21.5768 -7.21409 -25.3883 0 0 -100.791 PRESSURE: 3221700 -11834.3 137.225 -160.211 137.225 -11541.9 354.03 -150.937 337.885 -13938.6 GPRESSURE: 3221700 501.335 123.814 -29.8747 232.835 590.72 94.2286 32.9625 300.835 -1481.56 PRESSAVG: 3221700 740.398 50.3557 -82.5088 50.3557 509.774 103.357 -76.451 90.2919 -1209.28 GPRESSAVG: 3221700 745.416 50.5953 -76.9559 48.9494 506.653 101.806 -71.7411 95.1155 -1208.1 ENERGY: 3221700 6336.7207 12238.5200 5069.8017 229.1336 -113781.2346 1131.2806 1.0736 0.0000 35200.7299 -53573.9744 308.4069 -88774.7044 -53390.3704 307.2402 -12438.2456 -129.8340 454441.7014 13.6295 14.6553 SMD 3221800 -21.4428 -7.34415 -25.5754 0 0 -87.8644 PRESSURE: 3221800 -11714.6 -115.577 -437.789 -115.577 -11273.7 226.685 -425.733 212.884 -13967.4 GPRESSURE: 3221800 459.875 -158.748 -303.252 -39.3787 884.105 210.948 -346.304 228.937 -1598.98 PRESSAVG: 3221800 741.064 -96.8408 -74.2944 -96.8408 500.54 81.5284 -65.1227 66.42 -1312.17 GPRESSAVG: 3221800 742.11 -89.8444 -75.0991 -96.2644 501.772 95.7289 -64.6582 70.9193 -1308.57 ENERGY: 3221800 6440.1368 12310.5109 5048.3426 250.8168 -113815.8022 1338.6784 0.7524 0.0000 34865.0405 -53561.5237 305.4658 -88426.5643 -53385.6100 307.7985 -12318.5364 -84.9991 454872.7957 -23.5221 -21.5634 SMD 3221900 -21.88 -7.46233 -25.6864 0 0 -80.2188 PRESSURE: 3221900 -11410.1 -137.818 -255.208 -137.818 -11596.4 230.842 -241.496 219.463 -13082.7 GPRESSURE: 3221900 772.146 20.6366 -109.752 -108.735 663.561 -82.4021 -233.163 76.4511 -830.17 PRESSAVG: 3221900 716.181 -2.59597 -75.7502 -2.59597 486.136 51.6046 -61.5092 39.5452 -1137.83 GPRESSAVG: 3221900 713.185 -3.71793 -78.2929 -10.8746 491.707 44.6436 -61.8451 39.4146 -1142.98 ENERGY: 3221900 6329.1662 12327.0975 4982.4945 249.1342 -113944.7641 1330.2997 0.5784 0.0000 35176.3155 -53549.6781 308.1930 -88725.9936 -53362.5905 307.5644 -12029.7580 201.8455 455242.2074 21.4945 20.6386 SMD 3222000 -22.1403 -7.32374 -25.5738 0 0 -88.114 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3222000 -11833.9 -259.351 -211.527 -259.351 -12024.8 309.046 -211.947 297.99 -13727.8 GPRESSURE: 3222000 601.802 -291.216 -84.1017 -256.763 278.524 294.834 -36.7788 126.987 -1365.62 PRESSAVG: 3222000 789.015 -46.3904 -73.1307 -46.3904 413.607 7.45554 -68.7816 -3.61273 -1221.81 GPRESSAVG: 3222000 797.445 -40.9606 -68.6574 -54.9935 412.809 17.6544 -68.988 -11.0656 -1220.27 TIMING: 3222000 CPU: 74967.9, 0.0232279/step Wall: 74967.9, 0.0232279/step, 17.9242 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3222000 6374.4848 12201.2554 5013.9677 242.1142 -113763.6002 1342.7482 0.3897 0.0000 35007.2963 -53581.3439 306.7122 -88588.6403 -53399.0274 307.6501 -12528.8467 -161.7665 455061.4966 -6.3965 -3.3381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3222000 WRITING COORDINATES TO DCD FILE AT STEP 3222000 WRITING COORDINATES TO RESTART FILE AT STEP 3222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3222000 FINISHED WRITING RESTART VELOCITIES SMD 3222100 -21.9899 -7.12132 -25.5077 0 0 -92.7772 PRESSURE: 3222100 -11156.2 -22.6066 -454.912 -22.6066 -11935.2 229.776 -447.69 225.728 -13379.2 GPRESSURE: 3222100 1281.87 -118.863 -56.9035 -233.52 681.429 345.875 -236.284 32.8449 -1059.91 PRESSAVG: 3222100 923.122 -123.882 -142.451 -123.882 356.213 77.3826 -139.81 67.4177 -1263.96 GPRESSAVG: 3222100 918.796 -121.712 -143.055 -117.419 359.241 71.2365 -141.106 74.1176 -1264.45 ENERGY: 3222100 6355.7398 12212.3809 5018.6050 243.7162 -114105.2648 1450.3288 0.5931 0.0000 35196.8733 -53627.0276 308.3731 -88823.9009 -53442.9307 307.7706 -12156.8524 301.1324 454679.3035 5.1248 4.5305 SMD 3222200 -22.2092 -7.21053 -25.4078 0 0 -99.784 PRESSURE: 3222200 -11620.9 -59.719 -334.315 -59.719 -12033.4 217.819 -325.95 209.938 -13589.3 GPRESSURE: 3222200 532.699 -233.298 -98.69 -279.583 461.932 355.267 -266.062 97.6254 -1265.65 PRESSAVG: 3222200 782.074 -127.323 -58.4359 -127.323 492.44 69.3794 -47.4649 63.384 -1294.84 GPRESSAVG: 3222200 778.474 -132.356 -68.0421 -128.405 491.59 66.6483 -43.9189 71.1138 -1299.81 ENERGY: 3222200 6281.1499 12313.2691 5045.1494 254.2883 -113855.6065 1286.2029 1.9816 0.0000 35030.6876 -53642.8777 306.9171 -88673.5652 -53457.2357 307.6878 -12414.5350 -90.3412 455197.0712 -6.7768 -9.9168 SMD 3222300 -22.0897 -7.49862 -25.6012 0 0 -86.4165 PRESSURE: 3222300 -12264.7 -415.681 -37.4253 -415.681 -12605.5 476.022 -39.6452 477.709 -13566.6 GPRESSURE: 3222300 72.8606 -199.614 -137.135 -397.267 109.817 317.172 10.6595 436.739 -1593.16 PRESSAVG: 3222300 827.968 -103.2 -144.763 -103.2 370.936 77.5971 -144.355 76.7863 -1179.28 GPRESSAVG: 3222300 829.738 -98.005 -143.184 -101.766 368.938 75.6082 -143.996 59.4483 -1174.99 ENERGY: 3222300 6338.4581 12281.5246 5061.8263 242.1072 -113813.6141 1284.7018 0.9815 0.0000 34984.3262 -53619.6884 306.5109 -88604.0146 -53434.0143 307.1778 -12812.2752 -470.1594 455604.6572 6.5421 7.8938 SMD 3222400 -22.1454 -7.57336 -25.6905 0 0 -80.2836 PRESSURE: 3222400 -11158.5 73.4096 -74.358 73.4096 -11771.1 -84.091 -83.8695 -70.1299 -12947.9 GPRESSURE: 3222400 974.721 -21.191 -110.008 175.479 690.64 -104.407 -65.3149 -140.638 -1223.41 PRESSAVG: 3222400 666.84 -64.3887 -22.8021 -64.3887 444.89 48.8675 -33.2007 54.8059 -1055.41 GPRESSAVG: 3222400 665.457 -64.6402 -25.9961 -66.1044 445.125 52.3557 -44.4322 53.5556 -1057.32 ENERGY: 3222400 6423.3679 12130.1843 5004.5691 243.9654 -114019.0038 1398.6313 1.0252 0.0000 35286.9333 -53530.3273 309.1622 -88817.2606 -53347.7736 308.9662 -11959.1672 147.3158 454871.6720 18.7749 17.7540 SMD 3222500 -22.3436 -7.54123 -25.6962 0 0 -79.9565 PRESSURE: 3222500 -11244.3 183.112 25.5861 183.112 -11655.9 285.29 39.4444 292.89 -12700.8 GPRESSURE: 3222500 920.949 162.644 150.677 -44.1866 378.329 211.832 69.8277 145.447 -1168.19 PRESSAVG: 3222500 818.586 -38.5176 -112.931 -38.5176 395.783 40.2524 -113.999 50.1369 -1171.67 GPRESSAVG: 3222500 827.456 -36.3271 -108.563 -29.392 390.822 46.2144 -100.789 51.5217 -1173.2 ENERGY: 3222500 6373.6069 12207.6134 5016.1729 266.3161 -113651.8603 1167.9346 0.5881 0.0000 35059.9340 -53559.6944 307.1733 -88619.6283 -53380.3622 307.5231 -11866.9689 43.6978 455511.3665 14.2344 15.0261 SMD 3222600 -22.3211 -7.59677 -25.8036 0 0 -72.5634 PRESSURE: 3222600 -11773 28.853 -232.465 28.853 -11857.4 330.266 -211.824 349.69 -13037.9 GPRESSURE: 3222600 494.92 -148.588 255.541 -39.2414 488.839 150.255 65.9062 188.938 -1004.54 PRESSAVG: 3222600 817.729 115.845 -34.399 115.845 331.301 38.302 -16.5943 52.3006 -1150.69 GPRESSAVG: 3222600 813.882 109.191 -28.3571 109.429 341.866 35.9111 -19.5444 54.5415 -1145.12 ENERGY: 3222600 6402.8540 12245.6645 5026.5160 261.0336 -113923.7987 1290.8821 1.7248 0.0000 35199.0134 -53496.1104 308.3919 -88695.1238 -53311.7330 307.3746 -12222.7934 -6.9274 455375.0443 -0.5522 3.5421 SMD 3222700 -21.7056 -7.35046 -25.893 0 0 -66.4221 PRESSURE: 3222700 -11195.9 -146.737 -532.044 -146.737 -12271 152.132 -518.539 159.253 -12952.6 GPRESSURE: 3222700 1027.81 31.6018 -132.868 -8.25811 532.975 -36.7384 -169.775 148.894 -743.057 PRESSAVG: 3222700 710.679 -48.2938 -120.982 -48.2938 333.488 3.99351 -106.244 18.2688 -1150.33 GPRESSAVG: 3222700 709.006 -56.2831 -122.071 -38.7548 337.248 4.1656 -106.585 21.028 -1150.37 ENERGY: 3222700 6391.1188 12210.1612 5071.2847 256.0916 -113679.9642 1275.0858 0.5007 0.0000 35000.8382 -53474.8832 306.6556 -88475.7214 -53292.5257 308.5385 -12139.8522 272.5755 455455.1030 -35.3872 -34.7055 SMD 3222800 -21.5419 -6.95726 -25.0611 0 0 -124.288 PRESSURE: 3222800 -12125.1 -254.753 102.921 -254.753 -12586.2 84.5271 110.342 83.5471 -13561.7 GPRESSURE: 3222800 326.227 -63.8755 50.8803 -24.9566 0.931178 75.4683 240.549 70.0319 -1274.92 PRESSAVG: 3222800 750.297 7.77199 -73.9382 7.77199 385.097 -47.6448 -67.8311 -45.2218 -1130.33 GPRESSAVG: 3222800 750.773 17.0526 -82.747 0.621698 372.783 -52.9458 -71.7537 -53.3124 -1124.09 ENERGY: 3222800 6378.5931 12294.3893 5023.7642 248.8223 -113472.4489 1021.5743 0.3572 0.0000 35078.7798 -53426.1688 307.3385 -88504.9486 -53238.5218 307.9498 -12757.6422 -315.9213 455413.1079 1.6886 -0.1781 SMD 3222900 -21.5932 -7.41334 -25.2138 0 0 -113.748 PRESSURE: 3222900 -11573.4 313.024 -517.365 313.024 -12355.3 -164.297 -509.563 -158.681 -13400.5 GPRESSURE: 3222900 979.613 277.171 -509.371 132.894 69.4541 -200.483 -251.611 -239.415 -1320.17 PRESSAVG: 3222900 778.477 -133.663 -163.105 -133.663 300.924 20.0986 -156.378 23.3426 -1050.95 GPRESSAVG: 3222900 772.041 -131.643 -158.492 -134.978 308.216 25.185 -165.308 25.0909 -1058.06 ENERGY: 3222900 6455.7102 12361.8049 5017.1587 271.3910 -113694.5983 1322.3030 1.3849 0.0000 34816.3996 -53448.4459 305.0396 -88264.8455 -53266.9324 308.3773 -12443.0720 -90.3684 455186.7849 9.4837 7.4001 SMD 3223000 -21.4186 -7.61446 -25.4777 0 0 -95.4821 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3223000 -11404.7 241.608 -204.76 241.608 -11845.4 -37.0519 -188.233 -20.2168 -13051.4 GPRESSURE: 3223000 795.197 26.6746 -107.261 -84.5782 534.706 -3.43888 23.2884 24.7438 -861.739 PRESSAVG: 3223000 795.636 -6.47749 -73.6193 -6.47749 251.524 110.634 -60.4097 122.772 -1033.46 GPRESSAVG: 3223000 793.44 -19.464 -76.2505 -3.33892 240.427 101.373 -42.9804 133.86 -1032.92 TIMING: 3223000 CPU: 74991.3, 0.023382/step Wall: 74991.3, 0.023382/step, 18.0366 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3223000 6392.7097 12225.9289 5043.3119 257.4159 -113802.6086 1325.4527 1.9078 0.0000 35052.5214 -53503.3603 307.1084 -88555.8817 -53315.0693 307.8313 -12100.4762 156.0549 455042.6338 4.5650 0.3143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3223000 WRITING COORDINATES TO DCD FILE AT STEP 3223000 WRITING COORDINATES TO RESTART FILE AT STEP 3223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3223000 FINISHED WRITING RESTART VELOCITIES SMD 3223100 -21.2488 -7.20398 -25.2924 0 0 -108.431 PRESSURE: 3223100 -11319 -51.1783 297.15 -51.1783 -12511.6 339.429 303.27 344.209 -13873.7 GPRESSURE: 3223100 514.817 -67.4315 149.048 10.539 -82.0068 149.101 169.438 -22.7204 -1742.86 PRESSAVG: 3223100 787.395 -123.786 -127.454 -123.786 299.882 28.5312 -118.301 39.0042 -1105.59 GPRESSAVG: 3223100 790.393 -114.77 -128.307 -129.075 299.516 31.7592 -116.06 39.2657 -1118.62 ENERGY: 3223100 6336.7962 12221.6630 5072.6724 254.9055 -113422.7288 1015.2695 1.4758 0.0000 34901.3129 -53618.6335 305.7836 -88519.9464 -53430.4850 306.5438 -12568.1029 -436.6831 455352.3551 -6.1031 -9.5700 SMD 3223200 -21.5274 -7.12213 -24.9253 0 0 -134.004 PRESSURE: 3223200 -10987.7 80.6766 -75.8734 80.6766 -11487.1 318.353 -80.0127 320.415 -13051.6 GPRESSURE: 3223200 1026 236.6 -49.9514 140.598 527.028 127.73 -47.2941 197.941 -822.185 PRESSAVG: 3223200 821.515 -46.6268 -95.2289 -46.6268 225.263 153.332 -93.768 156.582 -1066.6 GPRESSAVG: 3223200 826.285 -50.3913 -92.7838 -43.7228 229.898 157.019 -98.8244 160.218 -1058.44 ENERGY: 3223200 6363.9942 12208.0235 5056.9692 266.5350 -113857.6854 1405.0874 1.7878 0.0000 35016.9596 -53538.3287 306.7968 -88555.2883 -53357.8801 307.4510 -11842.1088 243.6131 455045.2350 -6.6072 -0.7510 SMD 3223300 -21.0384 -6.93477 -24.5621 0 0 -159.306 PRESSURE: 3223300 -10946.1 79.6948 -58.6196 79.6948 -12286.8 -249.156 -66.8076 -242.749 -13298.5 GPRESSURE: 3223300 838.571 -7.65587 -131.525 -43.7047 44.5261 -79.6239 2.4346 -101.274 -1139.57 PRESSAVG: 3223300 844.103 -27.5645 -161.819 -27.5645 206.429 29.5366 -168.162 34.1291 -1017.44 GPRESSAVG: 3223300 843.727 -19.3381 -153.425 -20.5073 210.036 26.2612 -172.967 33.4508 -1015.13 ENERGY: 3223300 6485.3422 12265.0257 5033.4702 241.9428 -113638.0639 1130.8601 2.2085 0.0000 34939.5013 -53539.7131 306.1182 -88479.2144 -53357.1617 307.4824 -12177.1301 -85.4903 455651.0240 11.0303 12.8792 SMD 3223400 -20.7394 -7.08232 -24.9478 0 0 -132.578 PRESSURE: 3223400 -11151.9 -255.894 -342.638 -255.894 -12336.9 -140.312 -357.972 -124.089 -13149.3 GPRESSURE: 3223400 1088.59 -266.125 -298.088 -91.39 396.759 -151.905 -291.562 -31.5118 -885.731 PRESSAVG: 3223400 790.939 -80.0571 -197.781 -80.0571 315.965 -83.7356 -208.527 -73.1704 -1139.8 GPRESSAVG: 3223400 794.77 -79.9618 -200.305 -84.487 318.637 -72.0977 -212.997 -81.5238 -1136.26 ENERGY: 3223400 6437.4087 12104.4751 4978.4422 264.3346 -113650.9965 1106.2011 2.0509 0.0000 35154.0923 -53603.9916 307.9983 -88758.0839 -53418.1578 307.1615 -12212.7116 199.8725 454750.9327 -10.9641 -7.6183 SMD 3223500 -20.7109 -7.20642 -25.1209 0 0 -120.625 PRESSURE: 3223500 -11265.3 -418.712 -371.898 -418.712 -12259.2 74.3814 -388.706 93.822 -12785.3 GPRESSURE: 3223500 1332.95 -112.943 -120.653 -100.745 550.254 -7.32739 -190.172 168.965 -701.713 PRESSAVG: 3223500 793.439 -151.649 -197.254 -151.649 265.969 -14.8534 -211.085 7.03509 -1090.51 GPRESSAVG: 3223500 790.315 -160.211 -201.004 -147.725 265.275 -22.9908 -203.962 15.0415 -1088.55 ENERGY: 3223500 6369.1237 12258.4309 4916.9845 241.0013 -113917.3178 1412.9957 1.3232 0.0000 35217.1503 -53500.3083 308.5508 -88717.4585 -53315.6397 307.4146 -12103.2754 393.8311 455358.9605 -10.3671 -10.9864 SMD 3223600 -21.0699 -7.10141 -24.8404 0 0 -140.184 PRESSURE: 3223600 -11908.4 -388.949 -356.575 -388.949 -13073.6 -550.482 -375.564 -532.017 -13883.9 GPRESSURE: 3223600 392.907 -241.268 -266.069 -46.9141 -406.98 -437.875 -213.376 -522.665 -1692.71 PRESSAVG: 3223600 801.63 -101.553 -134.11 -101.553 231.305 -24.1926 -151.794 -3.79081 -1083.83 GPRESSAVG: 3223600 803.525 -100.929 -130.469 -105.916 228.775 -25.781 -149.318 -8.3141 -1090.04 ENERGY: 3223600 6485.0898 12136.5684 4985.9279 256.0331 -113408.4265 1075.8955 1.8368 0.0000 34925.4123 -53541.6627 305.9947 -88467.0750 -53356.7587 307.4470 -12955.3051 -568.9274 456860.1294 -16.9644 -19.2450 SMD 3223700 -21.2269 -6.60505 -24.6162 0 0 -155.825 PRESSURE: 3223700 -11249.6 -614.729 -25.807 -614.729 -11903 -234.196 -30.0266 -220.452 -13236.5 GPRESSURE: 3223700 839.283 -423.362 113.057 -365.65 474.835 -247.801 17.0044 -177.295 -1037.1 PRESSAVG: 3223700 897.973 -107.952 -108.877 -107.952 274.698 -95.4088 -120.274 -75.9338 -1148.95 GPRESSAVG: 3223700 885.665 -109.144 -112.79 -95.5277 274.873 -93.5442 -122.187 -79.1156 -1146.95 ENERGY: 3223700 6287.0073 12330.9942 4981.7514 271.8259 -113652.3286 1315.9926 1.1554 0.0000 35052.3862 -53411.2156 307.1072 -88463.6018 -53225.8026 307.3959 -12129.7059 92.3409 456450.2524 7.9073 4.5303 SMD 3223800 -20.9516 -6.52467 -24.6871 0 0 -150.97 PRESSURE: 3223800 -11547.6 -56.8761 41.5556 -56.8761 -12565.1 -162.787 34.3715 -152.326 -13697.8 GPRESSURE: 3223800 604.256 -147.981 90.7458 -57.4726 -354.735 -12.2178 -155.986 -33.2002 -1677.81 PRESSAVG: 3223800 915.265 -31.6912 -50.4587 -31.6912 185.138 -2.0216 -53.9129 8.75852 -1108.46 GPRESSAVG: 3223800 922.458 -39.6061 -50.1837 -41.5998 185.697 0.867388 -52.1427 1.36469 -1110.61 ENERGY: 3223800 6367.8159 12314.9512 5007.4041 239.0129 -113495.0491 1176.7949 0.9161 0.0000 35019.3355 -53368.8184 306.8176 -88388.1539 -53179.8840 307.7264 -12603.4977 -476.0953 456643.0628 -2.6855 -0.8182 SMD 3223900 -20.4663 -6.75163 -24.8482 0 0 -139.845 PRESSURE: 3223900 -10943.3 -36.6036 -455.846 -36.6036 -11835.6 -163.477 -458.058 -154.303 -13248 GPRESSURE: 3223900 960.93 176.345 -298.71 -72.6497 191.525 -182.237 -328.957 -139.459 -1166.63 PRESSAVG: 3223900 839.621 -22.3318 -148.494 -22.3318 332.426 23.2114 -152.892 32.9117 -1172.01 GPRESSAVG: 3223900 840.312 -16.77 -154.079 -29.7867 329.316 22.8697 -149.368 29.1981 -1171.88 ENERGY: 3223900 6386.0320 12233.2511 5059.4653 250.9063 -113873.9124 1445.6766 2.0477 0.0000 35176.6636 -53319.8698 308.1960 -88496.5334 -53136.0258 307.4755 -12008.9514 -4.7259 455130.5148 0.0111 -0.7495 SMD 3224000 -20.4828 -6.67471 -24.9614 0 0 -132.053 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3224000 -10934.1 -10.084 -432.316 -10.084 -11910.3 24.1868 -427.156 39.046 -13712.1 GPRESSURE: 3224000 949.041 -9.76458 -145.15 231.89 187.957 79.0497 -359.438 -50.2801 -1639.79 PRESSAVG: 3224000 854.319 4.07543 -115.718 4.07543 353.641 -51.4308 -114.44 -40.3712 -1207.61 GPRESSAVG: 3224000 857.218 9.12631 -107.345 5.14842 356.566 -51.8846 -122.945 -33.7167 -1203.12 TIMING: 3224000 CPU: 75014.6, 0.0233021/step Wall: 75014.6, 0.0233021/step, 17.9685 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3224000 6291.9368 12275.3012 5125.3253 248.1443 -113254.8179 1142.1537 1.7410 0.0000 34873.2134 -53297.0022 305.5374 -88170.2155 -53116.6416 307.6170 -12185.4775 -167.5967 457042.8162 0.1172 3.5532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3224000 WRITING COORDINATES TO DCD FILE AT STEP 3224000 WRITING COORDINATES TO RESTART FILE AT STEP 3224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3224000 FINISHED WRITING RESTART VELOCITIES SMD 3224100 -20.507 -6.55562 -24.6025 0 0 -157.056 PRESSURE: 3224100 -11666.5 -31.1205 -304.867 -31.1205 -12148.7 187.72 -301.305 198.021 -13513.9 GPRESSURE: 3224100 855.567 -13.2566 10.8576 32.5328 328.998 -8.47242 -101.702 121.682 -1274.87 PRESSAVG: 3224100 765.915 -23.5486 -58.4199 -23.5486 526.704 72.4028 -52.3104 86.6949 -1276.36 GPRESSAVG: 3224100 766.725 -16.0775 -64.6305 -24.7212 528.41 72.1368 -57.073 92.1356 -1271.43 ENERGY: 3224100 6339.9420 12205.6411 5052.7979 238.2652 -113845.9845 1464.6153 0.7555 0.0000 35243.0140 -53300.9535 308.7774 -88543.9674 -53113.1930 307.7074 -12443.0228 -30.1027 455806.4644 5.4185 7.9020 SMD 3224200 -20.2763 -6.63856 -24.8866 0 0 -137.388 PRESSURE: 3224200 -11085.3 65.2246 -308.058 65.2246 -11595.7 -66.227 -307.486 -63.8664 -13038.7 GPRESSURE: 3224200 1257.41 -139.902 -177.387 -18.586 782.589 -202.695 -9.82416 -235.149 -821.376 PRESSAVG: 3224200 780.311 -54.7355 -42.7529 -54.7355 380.365 35.1353 -38.0163 42.3599 -1148.69 GPRESSAVG: 3224200 770.368 -59.209 -38.081 -54.4704 381.246 41.9241 -36.7188 29.5337 -1158.23 ENERGY: 3224200 6269.5023 12235.3617 5035.4843 245.5294 -113531.1650 1345.0016 0.7738 0.0000 35129.9765 -53269.5354 307.7870 -88399.5119 -53084.5444 308.5002 -11906.5827 406.2084 456398.0888 3.9963 -2.2062 LDB: ============= START OF LOAD BALANCING ============== 75063.6 LDB: ============== END OF LOAD BALANCING =============== 75063.6 SMD 3224300 -20.1056 -6.48881 -25.1113 0 0 -121.842 PRESSURE: 3224300 -11067.7 -132.584 -204.492 -132.584 -11675.3 10.3433 -208.777 2.06137 -13434.6 GPRESSURE: 3224300 896.844 0.263266 -60.6043 -116.064 456.804 83.2135 -229.489 83.4198 -1326.48 PRESSAVG: 3224300 832.416 -133.008 -119.174 -133.008 290.475 5.91532 -119.977 -2.65667 -1246.1 GPRESSAVG: 3224300 830.582 -129.73 -120.809 -137.826 286.673 0.513747 -115.426 2.48435 -1239.26 ENERGY: 3224300 6475.6590 12288.7711 5019.6517 246.0445 -113465.5823 1250.2743 0.9297 0.0000 34975.6062 -53208.6458 306.4345 -88184.2520 -53029.8595 308.3506 -12059.2025 9.0571 456043.6516 -41.0697 -40.6683 LDB: ============= START OF LOAD BALANCING ============== 75066 LDB: TIME 75066 LOAD: AVG 1.53561 MAX 1.60343 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2533 LDB: TIME 75066 LOAD: AVG 1.53561 MAX 1.60343 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2533 LDB: ============== END OF LOAD BALANCING =============== 75066 SMD 3224400 -20.4948 -6.50252 -24.9876 0 0 -130.508 PRESSURE: 3224400 -11338.7 -486.658 -5.47246 -486.658 -12205.5 -117.402 -15.5281 -124.002 -13425.3 GPRESSURE: 3224400 571.393 -243.86 -35.4984 -256.245 254.305 -105.096 85.943 81.0848 -1252.14 PRESSAVG: 3224400 868.992 -200.58 -75.2475 -200.58 407.099 -88.779 -82.5246 -97.0939 -1209.51 GPRESSAVG: 3224400 874.177 -203.375 -70.8706 -190.736 407.725 -90.5171 -76.6809 -89.5695 -1210.87 ENERGY: 3224400 6341.0520 12326.5258 5039.2216 281.9454 -113565.0436 1110.0168 0.9153 0.0000 35278.3397 -53187.0269 309.0869 -88465.3667 -52990.2996 308.5845 -12323.1613 -142.1488 455945.0707 22.1941 23.6774 SMD 3224500 -20.7547 -6.46256 -24.4701 0 0 -166.531 PRESSURE: 3224500 -11023.6 -517.71 -99.3753 -517.71 -12176.5 95.2276 -110.708 92.1499 -13479.6 GPRESSURE: 3224500 793.556 -253.155 -162.115 -339.584 124.53 130.368 -169.766 167.1 -1156.6 PRESSAVG: 3224500 729.172 -193.326 -4.60363 -193.326 356.177 119.722 -17.129 114.553 -1122.82 GPRESSAVG: 3224500 730.823 -190.794 -15.0224 -194.806 348.891 119.91 -16.0949 110.177 -1121.72 ENERGY: 3224500 6373.8083 12327.6321 5007.2288 251.0368 -113295.4029 1008.0854 1.1942 0.0000 35155.6841 -53170.7331 308.0122 -88326.4172 -52991.1722 308.9135 -12226.5710 -79.5045 455468.9461 -12.4891 -14.0034 SMD 3224600 -20.5775 -6.49367 -24.6452 0 0 -154.435 PRESSURE: 3224600 -11072.8 11.0047 -76.2304 11.0047 -12017.6 102.483 -86.6519 105.102 -13318.3 GPRESSURE: 3224600 1084.96 -67.8478 -51.0999 -111.331 120.281 219.869 -151.189 10.5211 -1167.72 PRESSAVG: 3224600 784.878 -105.55 -4.13764 -105.55 380.347 -80.1786 -14.9953 -81.6069 -1147.37 GPRESSAVG: 3224600 785.272 -108.721 -0.321203 -111.16 386.878 -73.7108 -26.5841 -85.3816 -1148.17 ENERGY: 3224600 6303.6466 12356.6577 5055.9313 235.1055 -113639.1076 1269.0107 1.2328 0.0000 35292.9170 -53124.6061 309.2146 -88417.5232 -52944.4033 309.2916 -12136.2381 12.5070 456502.7806 5.9530 7.9934 SMD 3224700 -20.7363 -6.86016 -24.6806 0 0 -152.047 PRESSURE: 3224700 -11582.6 -42.2077 -426.276 -42.2077 -11225 -239.187 -438.557 -231.627 -13512.6 GPRESSURE: 3224700 747.872 -1.67613 -275.254 -111.022 838.684 -187.643 -95.6988 -298.957 -1277.62 PRESSAVG: 3224700 839.112 -101.814 -38.9522 -101.814 355.683 -17.0852 -47.9893 -11.1762 -1245.17 GPRESSAVG: 3224700 843.501 -105.217 -34.6927 -105.575 362.261 -27.8478 -46.589 0.390318 -1246.44 ENERGY: 3224700 6268.2272 12305.5412 5056.4323 277.9449 -113775.3947 1366.7520 0.8732 0.0000 35407.9755 -53091.6484 310.2227 -88499.6239 -52900.5741 309.9616 -12106.7229 102.9798 456426.5261 -16.7916 -13.5593 SMD 3224800 -21.2109 -7.39642 -24.4509 0 0 -168.079 PRESSURE: 3224800 -10904.5 -371.611 -127.469 -371.611 -11635.5 -65.5771 -148.42 -59.4073 -13104.9 GPRESSURE: 3224800 1426.37 -189.495 36.4416 -119.065 767.795 -17.3901 49.2578 160.387 -892.537 PRESSAVG: 3224800 932.084 -102.019 -5.02264 -102.019 366.221 -34.5349 -19.3373 -25.156 -1328.22 GPRESSAVG: 3224800 928.682 -95.1841 -9.84847 -96.0213 364.1 -26.0403 -16.1735 -38.1329 -1333.4 ENERGY: 3224800 6313.2120 12261.0785 4994.3267 267.5133 -113381.2470 1328.8190 1.1241 0.0000 35138.5932 -53076.5802 307.8625 -88215.1734 -52892.1415 308.1849 -11881.6223 433.8765 456032.9820 -9.9713 -13.5402 SMD 3224900 -21.0283 -7.90982 -25.0502 0 0 -126.507 PRESSURE: 3224900 -11838.7 -170.693 206.838 -170.693 -12041.4 64.3404 185.412 70.2078 -13902.1 GPRESSURE: 3224900 274.797 -38.0309 209.383 -158.46 278.475 -5.25754 128.202 138.202 -1780.94 PRESSAVG: 3224900 859.515 -26.5391 43.8407 -26.5391 320.11 4.01809 18.6745 10.9154 -1208.7 GPRESSAVG: 3224900 853.925 -30.7196 49.9529 -18.7487 317.416 0.910497 6.56768 17.4259 -1202.94 ENERGY: 3224900 6392.8136 12303.7009 5036.3646 247.9544 -113445.8605 1100.8951 1.3983 0.0000 35233.9039 -53128.8297 308.6976 -88362.7336 -52938.1834 309.0357 -12594.0656 -409.2238 457199.0148 -9.6933 -10.5316 SMD 3225000 -21.1257 -7.64689 -25.1928 0 0 -116.673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3225000 -11693.8 -273.341 446.686 -273.341 -10689.6 107.104 422.584 114.382 -12694.5 GPRESSURE: 3225000 962.456 -320.304 478.513 -218.892 1297.41 3.36016 141.508 1.09167 -597.27 PRESSAVG: 3225000 791.734 -25.7739 120.311 -25.7739 482.367 -17.3109 97.3468 -12.56 -1238.88 GPRESSAVG: 3225000 797.003 -19.6267 115.809 -39.4142 478.699 -18.5344 100.056 -10.6713 -1239.68 TIMING: 3225000 CPU: 75038, 0.0234079/step Wall: 75038, 0.0234079/step, 18.0436 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3225000 6323.2355 12255.3343 5012.1368 240.6451 -113776.6084 1464.2863 2.4851 0.0000 35361.1662 -53117.3192 309.8125 -88478.4854 -52938.2384 309.4944 -11692.6381 554.1987 454779.2510 11.7392 12.0087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3225000 WRITING COORDINATES TO DCD FILE AT STEP 3225000 WRITING COORDINATES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART VELOCITIES SMD 3225100 -21.2738 -7.78292 -24.9592 0 0 -132.967 PRESSURE: 3225100 -11085.1 -397.778 286.327 -397.778 -11067.5 50.3641 264.08 51.9248 -13124.1 GPRESSURE: 3225100 1155.53 -290.392 109.502 -79.715 1084.59 148.024 134.2 64.5974 -776.876 PRESSAVG: 3225100 671.017 -101.429 24.6768 -101.429 501.585 63.5069 4.24233 69.0846 -1176.98 GPRESSAVG: 3225100 679.385 -99.6816 19.9707 -82.2664 495.341 61.6259 4.38019 63.2875 -1189.81 ENERGY: 3225100 6369.6914 12275.6327 5014.5378 245.9566 -113876.5172 1563.8755 2.6563 0.0000 35241.2635 -53162.9034 308.7620 -88404.1669 -52976.4888 309.8485 -11758.8959 487.7470 454868.5663 -1.4596 -5.0267 SMD 3225200 -21.1096 -7.95021 -25.385 0 0 -103.455 PRESSURE: 3225200 -11919.3 -291.996 96.0378 -291.996 -12474.8 58.6067 79.7865 59.3742 -13616.5 GPRESSURE: 3225200 241.206 -46.6719 -78.0087 -180.329 -502.03 186.564 -1.27644 186.851 -1693.51 PRESSAVG: 3225200 728.436 -139.024 74.723 -139.024 323.188 74.1731 54.0873 72.9923 -1061.75 GPRESSAVG: 3225200 718.665 -145.967 81.4603 -144.801 324.076 75.6055 62.0063 69.0859 -1045.73 ENERGY: 3225200 6464.7244 12289.8791 4979.9705 241.9496 -113602.8475 1068.2233 1.5622 0.0000 35304.5921 -53251.9465 309.3169 -88556.5386 -53061.6492 309.0513 -12670.1956 -651.4439 455734.7397 -3.3766 -0.9964 SMD 3225300 -20.9992 -7.60388 -25.4309 0 0 -100.338 PRESSURE: 3225300 -10907 -345.986 29.8344 -345.986 -11705.9 -98.6942 4.87812 -96.422 -13100.5 GPRESSURE: 3225300 1068.85 -148.142 100.699 -204.776 356.919 -110.588 -18.4576 20.1736 -1175.1 PRESSAVG: 3225300 710.906 -117.796 55.4079 -117.796 368.041 28.2982 34.82 27.7684 -995.465 GPRESSAVG: 3225300 709.632 -116.921 51.2344 -129.318 378.568 28.0864 30.9418 36.5598 -1000.64 ENERGY: 3225300 6455.4689 12264.5358 5003.7949 251.0789 -113607.2344 1325.1957 1.4250 0.0000 35105.9706 -53199.7647 307.5767 -88305.7353 -53016.2634 309.0761 -11904.4528 83.5562 455539.1707 27.8273 29.1878 SMD 3225400 -21.3854 -7.28017 -25.1354 0 0 -120.936 PRESSURE: 3225400 -12078.3 -124.131 392.873 -124.131 -11510.4 56.2036 382.43 65.772 -12852.6 GPRESSURE: 3225400 330.084 -246.106 375.282 169.32 540.007 154.428 227.875 37.9067 -793.658 PRESSAVG: 3225400 733.138 -85.2887 11.8526 -85.2887 323.724 48.564 -2.67538 55.8612 -1089.99 GPRESSAVG: 3225400 744.172 -88.2693 12.1003 -91.2003 328.666 51.8729 -3.78922 42.8153 -1092.42 ENERGY: 3225400 6361.3809 12451.7837 5028.5170 229.4688 -113460.8318 1042.4038 1.2962 0.0000 35208.9902 -53136.9912 308.4793 -88345.9814 -52946.6518 308.7721 -12147.1087 25.4778 456427.8122 -11.0431 -6.5281 SMD 3225500 -21.2445 -6.5231 -25.3938 0 0 -103.054 PRESSURE: 3225500 -12049.4 -80.3618 140.457 -80.3618 -12020.4 -7.77312 121.626 -6.18699 -13117.1 GPRESSURE: 3225500 706.254 -33.4523 121.071 103.895 598.467 -62.9113 56.1878 -115.439 -895.2 PRESSAVG: 3225500 697.109 29.4366 155.342 29.4366 436.583 -0.113719 139.897 8.49084 -1108.91 GPRESSAVG: 3225500 694.407 27.4806 148.745 40.1973 431.275 5.45352 141.189 8.77613 -1102.51 ENERGY: 3225500 6456.2263 12348.5867 5053.0393 244.2642 -114059.0596 1494.7048 1.9202 0.0000 35372.7014 -53087.6167 309.9136 -88460.3181 -52904.0721 309.5354 -12395.6370 136.5068 455317.7788 8.2598 7.7228 SMD 3225600 -21.2264 -6.54318 -25.0164 0 0 -129.345 PRESSURE: 3225600 -11798.8 -190.642 -5.84516 -190.642 -12204 35.072 -12.7419 30.431 -13108.8 GPRESSURE: 3225600 618.606 -214.573 66.0783 -114.997 24.3783 -37.5663 1.42126 150.433 -1144.44 PRESSAVG: 3225600 680.286 -36.4756 27.8959 -36.4756 404.64 1.27512 15.3756 -1.66593 -986.571 GPRESSAVG: 3225600 671.181 -38.1522 38.5492 -35.3685 407.752 -12.3578 9.64706 8.104 -1000.02 ENERGY: 3225600 6403.4557 12260.6696 5029.8759 265.8861 -113642.1723 1205.8329 0.9064 0.0000 35244.6600 -53230.8856 308.7918 -88475.5457 -53037.1576 309.7148 -12370.5085 -167.1516 456933.8845 32.7850 26.3037 SMD 3225700 -21.3121 -7.00507 -25.1774 0 0 -118.226 PRESSURE: 3225700 -11466.7 -80.7418 230.323 -80.7418 -11694.3 -304.644 220.41 -306.243 -13307.8 GPRESSURE: 3225700 991.083 -155.31 99.7757 -126.484 534.751 -142.587 143.819 -89.9062 -953.953 PRESSAVG: 3225700 719.083 -149.74 12.734 -149.74 362.406 9.75218 4.31232 9.24617 -1135.64 GPRESSAVG: 3225700 726.714 -154.055 16.0018 -140.833 358.171 14.2191 10.2834 21.7171 -1128.61 ENERGY: 3225700 6378.4717 12339.3086 5062.5405 243.0636 -113895.0243 1350.9820 1.1593 0.0000 35208.6821 -53310.8165 308.4766 -88519.4986 -53130.6499 308.4856 -12156.2409 190.6270 455145.7925 -18.0517 -14.5759 SMD 3225800 -21.2345 -7.40647 -25.4391 0 0 -100.109 PRESSURE: 3225800 -10910.3 263.564 294.546 263.564 -11646.9 -124.035 274.542 -117.003 -13669.1 GPRESSURE: 3225800 1242.35 -21.1178 160.912 118.998 736.235 112.811 194.274 -26.0662 -1353.55 PRESSAVG: 3225800 772.49 -72.0855 131.938 -72.0855 356.55 25.831 123.049 30.6143 -1077.02 GPRESSAVG: 3225800 761.243 -63.1648 128.977 -84.2065 356.159 31.7407 122.264 22.3191 -1067.49 ENERGY: 3225800 6393.6263 12463.7442 5041.0112 231.5251 -113988.4771 1404.4582 3.1452 0.0000 35148.3655 -53302.6013 307.9481 -88450.9668 -53109.0781 309.5535 -12075.4343 208.3449 454789.1036 17.3395 16.6368 SMD 3225900 -21.614 -7.73056 -25.0543 0 0 -126.916 PRESSURE: 3225900 -11371.6 60.1357 47.3182 60.1357 -11941.9 -103.019 30.8701 -91.0157 -13579 GPRESSURE: 3225900 518.77 120.501 34.257 158.619 233.624 -9.09716 5.81781 102.868 -1415.51 PRESSAVG: 3225900 749.782 -81.9552 1.35051 -81.9552 420.64 -56.4452 -18.4962 -49.0378 -1191.65 GPRESSAVG: 3225900 744.258 -84.907 -4.45911 -78.8207 422.951 -60.2857 -17.8234 -50.9888 -1198 ENERGY: 3225900 6474.6130 12169.8428 5023.8449 248.0744 -113424.7095 1099.6978 1.2292 0.0000 35099.9949 -53307.4126 307.5243 -88407.4075 -53118.3012 309.1389 -12297.5037 -221.0404 455969.3987 -7.0758 -10.2644 SMD 3226000 -21.5096 -7.5499 -25.0447 0 0 -127.653 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3226000 -11015.3 -56.5215 135.095 -56.5215 -11546.5 -77.6142 115.177 -61.4394 -13341.2 GPRESSURE: 3226000 730.411 -48.9259 92.142 -4.09005 544.204 96.0624 -87.9486 183.196 -1084.26 PRESSAVG: 3226000 793.748 -79.6854 61.1338 -79.6854 290.563 -63.1503 42.4797 -49.852 -1104.72 GPRESSAVG: 3226000 804.372 -72.7401 61.0661 -78.2577 292.879 -63.8698 39.0066 -47.6216 -1101.07 TIMING: 3226000 CPU: 75061.3, 0.0233392/step Wall: 75061.3, 0.0233392/step, 17.9841 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3226000 6519.1212 12312.1067 4996.7959 249.4761 -113767.6335 1361.6584 2.7779 0.0000 35093.9631 -53231.7342 307.4715 -88325.6973 -53045.8711 308.4053 -11967.6636 63.4524 455791.1649 -6.8025 -1.2728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3226000 WRITING COORDINATES TO DCD FILE AT STEP 3226000 WRITING COORDINATES TO RESTART FILE AT STEP 3226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3226000 FINISHED WRITING RESTART VELOCITIES SMD 3226100 -21.2493 -7.55368 -25.065 0 0 -126.314 PRESSURE: 3226100 -11907.8 -308.077 -95.6774 -308.077 -11811.2 15.8774 -104.984 36.8951 -12940.9 GPRESSURE: 3226100 529.651 -435.397 -22.8661 -181.361 545.927 100.043 -119.415 -19.6282 -1011.54 PRESSAVG: 3226100 772.049 -131.761 29.2669 -131.761 240.782 -16.2916 18.1658 5.48405 -1079.55 GPRESSAVG: 3226100 776.907 -141.901 33.8523 -131.363 242.918 -12.7358 19.2064 2.85099 -1079.82 ENERGY: 3226100 6430.4589 12103.1218 5095.0155 259.3320 -113827.4164 1390.3695 2.8569 0.0000 35250.7673 -53295.4946 308.8453 -88546.2619 -53108.9722 308.1802 -12219.9699 21.3457 456030.3353 -22.2409 -19.9995 SMD 3226200 -21.3737 -7.48758 -25.2471 0 0 -113.728 PRESSURE: 3226200 -11679 60.0471 137.287 60.0471 -12397.5 472.662 134.774 493.417 -13698 GPRESSURE: 3226200 750.876 -41.25 -109.377 55.1276 227.931 323.649 -115.253 284.796 -1507.56 PRESSAVG: 3226200 835.71 -92.4801 22.2344 -92.4801 369.591 -20.249 14.8677 -0.971568 -1133.89 GPRESSAVG: 3226200 828.406 -81.5309 24.4431 -101.364 364.153 -24.5468 16.8397 -3.55163 -1135.74 ENERGY: 3226200 6423.7896 12344.5585 5009.7736 218.0573 -113826.4727 1328.2130 2.3748 0.0000 35213.6758 -53286.0301 308.5203 -88499.7059 -53098.0917 308.7739 -12591.5114 -176.2521 455646.4421 23.8037 18.9410 SMD 3226300 -21.2292 -7.67779 -25.2199 0 0 -115.691 PRESSURE: 3226300 -12117 -193.651 -99.5335 -193.651 -12310.4 82.6952 -93.9489 91.8947 -13403.2 GPRESSURE: 3226300 492.401 -67.5941 59.097 13.9526 289.682 -36.5474 -45.4765 2.10526 -1175.28 PRESSAVG: 3226300 671.476 -111.978 145.982 -111.978 381.213 -14.5703 147.085 2.23396 -1063.48 GPRESSAVG: 3226300 673.542 -113.718 159.657 -117.549 384.65 -13.9657 136.742 13.6777 -1072.86 ENERGY: 3226300 6490.3198 12231.6334 5029.0764 247.2144 -113547.0799 1023.0421 0.8685 0.0000 35275.7177 -53249.2077 309.0639 -88524.9254 -53056.3916 309.2014 -12610.1988 -131.0648 455182.7734 -3.5967 -4.8880 SMD 3226400 -21.3886 -7.82404 -24.9718 0 0 -132.996 PRESSURE: 3226400 -11709.2 162.173 129.373 162.173 -12130.1 -461.572 128.492 -460.637 -13352.1 GPRESSURE: 3226400 310.802 -163.28 -7.11974 -17.5603 23.5939 -207.411 -145.3 -168.925 -1472.95 PRESSAVG: 3226400 714.33 -91.1754 55.9017 -91.1754 279.802 -50.1311 60.7628 -46.4023 -963.808 GPRESSAVG: 3226400 710.1 -92.3445 35.8827 -85.1968 261.323 -42.8433 79.6977 -51.8541 -952.73 ENERGY: 3226400 6478.1919 12395.4767 4990.5498 231.8027 -113253.5109 952.5392 0.8390 0.0000 34940.0080 -53264.1035 306.1226 -88204.1116 -53075.5973 307.4691 -12397.1119 -379.5165 455403.3070 10.1080 6.2307 SMD 3226500 -21.3691 -8.19252 -25.1575 0 0 -120.164 PRESSURE: 3226500 -11330.4 -72.6338 -110.686 -72.6338 -11734.5 -564.823 -111.282 -559.185 -12828.8 GPRESSURE: 3226500 765.64 -36.5819 -68.5159 -131.853 388.39 -249.742 -94.1554 -105.677 -841.893 PRESSAVG: 3226500 724.04 -38.8004 68.6211 -38.8004 384.545 -136.298 64.6369 -135.531 -1098.2 GPRESSAVG: 3226500 726.05 -38.1193 68.1089 -40.9048 391.507 -130.222 59.2371 -133.708 -1102.79 ENERGY: 3226500 6347.3773 12169.7947 5037.8224 235.4280 -113356.5772 1014.1568 0.8534 0.0000 35328.5785 -53222.5661 309.5270 -88551.1446 -53028.7427 308.4252 -11964.5652 104.0454 454821.6820 3.4604 4.9238 SMD 3226600 -21.6858 -7.90751 -25.5081 0 0 -95.8754 PRESSURE: 3226600 -11529.8 85.3912 108.087 85.3912 -11330.8 80.8808 109.592 87.5794 -13261.8 GPRESSURE: 3226600 723.901 170.78 152.864 335.335 506.305 15.2565 8.55072 185.124 -1122.76 PRESSAVG: 3226600 774.544 -14.603 -14.7259 -14.603 346.027 -49.7906 -13.1064 -43.5264 -1188.01 GPRESSAVG: 3226600 776.338 -18.9523 -3.74069 -14.0231 349.04 -54.4898 -24.0824 -51.2147 -1180.63 ENERGY: 3226600 6376.7906 12188.0444 5028.8749 241.0354 -113275.1311 966.6458 2.2000 0.0000 35165.2147 -53306.3253 308.0957 -88471.5400 -53114.1290 308.6764 -12040.8048 35.8146 455457.6230 -22.4787 -18.4167 SMD 3226700 -21.9561 -8.18546 -25.523 0 0 -94.906 PRESSURE: 3226700 -12004.8 -112.492 -67.1894 -112.492 -11490.9 -273.071 -57.4362 -267.539 -12836.8 GPRESSURE: 3226700 382.432 252.821 18.3834 65.9964 416.471 -106.951 2.16417 -146.768 -1233.67 PRESSAVG: 3226700 681.515 61.1819 -74.2617 61.1819 443.056 -94.7846 -69.7465 -89.8895 -1140.12 GPRESSAVG: 3226700 684.44 69.0871 -81.8331 62.8986 450.682 -96.827 -56.837 -86.4262 -1150.76 ENERGY: 3226700 6412.9394 12319.8186 5047.8531 251.6169 -113429.0388 960.3779 1.3686 0.0000 35090.3033 -53344.7611 307.4394 -88435.0644 -53167.2422 307.9816 -12110.8540 -144.9226 454974.3973 -5.1827 -5.2134 SMD 3226800 -21.6048 -7.57447 -25.1694 0 0 -119.547 PRESSURE: 3226800 -11648.6 -333.367 -35.566 -333.367 -11515.8 -140.986 -31.5116 -131.853 -12727 GPRESSURE: 3226800 1105.51 -210.859 -24.4505 98.6995 802.138 -302.959 172.272 100.489 -511.96 PRESSAVG: 3226800 650.437 -121.434 35.9003 -121.434 550.986 -114.555 37.7287 -106.902 -1142.71 GPRESSAVG: 3226800 648.737 -132.263 40.9352 -111.476 549.17 -118.518 28.7937 -107.41 -1137.06 ENERGY: 3226800 6375.7998 12184.7382 5007.4465 242.3123 -113750.9987 1396.7593 1.3534 0.0000 35248.0261 -53294.5629 308.8213 -88542.5891 -53108.6807 308.2469 -11963.7840 465.2308 454692.7189 19.5708 20.2820 SMD 3226900 -21.2564 -7.26663 -25.0529 0 0 -127.706 PRESSURE: 3226900 -11993.8 -130.577 17.6873 -130.577 -12855.1 -94.0721 29.8334 -77.9359 -14015.2 GPRESSURE: 3226900 293.44 -104.614 -23.9227 30.1208 -312.922 -232.552 63.3242 -72.1027 -1760.51 PRESSAVG: 3226900 704.277 -75.2726 54.7114 -75.2726 488.219 -113.28 66.279 -101.73 -1202.04 GPRESSAVG: 3226900 707.776 -75.614 48.6917 -84.1495 486.122 -108.29 80.2276 -99.9001 -1200.61 ENERGY: 3226900 6472.2303 12314.5826 4998.8680 264.6099 -113463.8637 971.1836 1.8473 0.0000 35202.7343 -53237.8075 308.4245 -88440.5418 -53059.3120 308.8914 -12954.7064 -593.3294 455405.8687 -3.1798 -2.2384 SMD 3227000 -21.4837 -7.38269 -25.1395 0 0 -121.764 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3227000 -11170.9 -328.532 -303.142 -328.532 -11554.3 -54.5937 -299.15 -49.0768 -13024.8 GPRESSURE: 3227000 1041.62 -57.9022 -303.061 -239.666 722.455 -154.552 -214.313 -88.9959 -898.342 PRESSAVG: 3227000 787.206 -38.2608 13.1817 -38.2608 428.336 71.3769 20.0018 83.1106 -1149.77 GPRESSAVG: 3227000 776.883 -32.8101 11.3132 -39.4113 426.736 55.093 12.1979 84.3794 -1154.82 TIMING: 3227000 CPU: 75084.6, 0.0232826/step Wall: 75084.6, 0.0232826/step, 17.934 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3227000 6460.2236 12307.0287 5113.5275 255.1115 -113597.0126 1224.3063 1.1001 0.0000 35020.1053 -53215.6097 306.8244 -88235.7149 -53032.9022 309.4423 -11916.6597 288.5779 454290.1855 21.9225 16.2659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3227000 WRITING COORDINATES TO DCD FILE AT STEP 3227000 WRITING COORDINATES TO RESTART FILE AT STEP 3227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3227000 FINISHED WRITING RESTART VELOCITIES SMD 3227100 -21.3721 -7.19574 -25.1039 0 0 -124.302 PRESSURE: 3227100 -11171.2 -227.073 67.0428 -227.073 -12004.9 -347.223 68.0568 -341.995 -13588.6 GPRESSURE: 3227100 873.962 -68.4 -20.8263 -302.276 420.415 -326.188 -33.8343 -357.92 -1196.03 PRESSAVG: 3227100 769.543 -146.646 -61.0849 -146.646 510.24 -34.0827 -61.0884 -27.784 -1310.06 GPRESSAVG: 3227100 766.953 -147.269 -58.1888 -139.264 511.537 -22.2599 -55.399 -31.5147 -1309.35 ENERGY: 3227100 6392.0136 12293.4005 5054.4446 260.5665 -113273.5279 898.8928 2.4525 0.0000 35095.2424 -53276.5148 307.4827 -88371.7572 -53094.0255 308.3255 -12254.8901 32.7816 455312.1252 -10.0912 -10.2866 SMD 3227200 -21.7737 -7.48899 -25.1028 0 0 -124.452 PRESSURE: 3227200 -11312.7 -59.907 -143.331 -59.907 -12239.8 -265.197 -144.875 -266.578 -14282 GPRESSURE: 3227200 707.305 2.1003 -73.4094 -18.0966 20.2992 -24.875 -27.5661 -85.4378 -1894.93 PRESSAVG: 3227200 812.496 -64.6527 -78.9551 -64.6527 469.162 18.452 -84.0081 16.5232 -1310.89 GPRESSAVG: 3227200 811.667 -59.8912 -77.6355 -61.9047 473.895 20.8867 -77.8843 9.41785 -1303.96 ENERGY: 3227200 6532.2613 12096.6905 5079.2010 246.9991 -113453.5831 1135.5890 2.6502 0.0000 35151.5870 -53208.6051 307.9763 -88360.1921 -53018.5824 308.7227 -12611.5020 -389.1101 454812.6956 -9.7425 -6.1322 SMD 3227300 -22.1231 -8.01203 -25.4543 0 0 -100.095 PRESSURE: 3227300 -10800.4 259.954 -99.127 259.954 -12267.5 213.706 -97.7991 215.237 -13259.9 GPRESSURE: 3227300 1180.15 157.976 -71.7534 190.815 108.417 293.456 -94.7798 282.792 -1170.71 PRESSAVG: 3227300 945.652 16.5445 -98.0155 16.5445 376.053 -46.2713 -100.46 -48.5312 -1314.49 GPRESSAVG: 3227300 945.861 4.1186 -86.2043 -0.178674 371.4 -43.5228 -118.636 -38.7487 -1316.21 ENERGY: 3227300 6498.6439 12161.0968 5026.4550 235.9815 -113605.3880 1188.5103 0.6161 0.0000 35310.1661 -53183.9184 309.3657 -88494.0845 -52998.1688 308.7652 -12109.2740 39.2854 455287.2835 2.4064 0.3502 SMD 3227400 -22.0539 -7.65696 -25.0413 0 0 -128.862 PRESSURE: 3227400 -11544.8 155.134 -37.3548 155.134 -11621.3 -538.169 -36.5976 -518.136 -13364 GPRESSURE: 3227400 961.099 133.775 -68.0422 159.599 488.165 -236.503 4.29571 -8.25087 -1220.93 PRESSAVG: 3227400 808.402 90.2274 -10.1864 90.2274 470.794 -37.9444 -5.73892 -23.1188 -1288.65 GPRESSAVG: 3227400 817.315 101.725 -22.7208 98.6199 469.924 -41.1741 6.23933 -17.2361 -1286.95 ENERGY: 3227400 6415.6965 12269.8532 4983.6493 252.8631 -113521.9143 1192.2116 2.2154 0.0000 35122.1862 -53283.2390 307.7188 -88405.4252 -53089.2483 308.2015 -12176.6899 76.1120 455915.6150 -3.1529 0.0968 SMD 3227500 -21.9074 -8.0153 -25.442 0 0 -101.092 PRESSURE: 3227500 -11294.4 203.947 -187.378 203.947 -11861.1 -225.379 -197.322 -204.613 -12831.3 GPRESSURE: 3227500 993.098 92.8191 -178.318 158.769 376.898 -34.8807 -107.281 -127.673 -784.582 PRESSAVG: 3227500 688.349 18.0053 43.9113 18.0053 469.093 -70.5238 38.8141 -50.3849 -1101.15 GPRESSAVG: 3227500 687.033 16.0928 48.994 15.4551 472.453 -69.8992 41.4402 -64.4167 -1108.25 ENERGY: 3227500 6477.3775 12252.1757 5018.1659 241.0675 -113608.0553 1276.1960 3.1187 0.0000 35187.3528 -53152.6011 308.2897 -88339.9540 -52967.1848 308.1719 -11995.6157 195.1379 456265.7871 18.7656 17.0782 SMD 3227600 -21.9667 -7.74009 -25.1136 0 0 -123.976 PRESSURE: 3227600 -11656.7 -468.664 405.677 -468.664 -11718.1 -164.567 399.362 -149.351 -13141.6 GPRESSURE: 3227600 648.337 -339.077 213.09 -310.722 625.963 -69.7091 170.578 -81.5877 -891.96 PRESSAVG: 3227600 693.249 -65.1874 0.626816 -65.1874 406.448 6.88529 -10.4384 28.0717 -1124.94 GPRESSAVG: 3227600 694.477 -75.4374 -1.70056 -63.0185 405.872 1.87482 -18.1707 27.2098 -1123.05 ENERGY: 3227600 6472.5771 12185.3985 5047.3091 234.0311 -113593.0821 1226.7763 2.2859 0.0000 35229.8279 -53194.8763 308.6618 -88424.7043 -53014.8715 308.8188 -12172.1053 127.4469 455040.3199 -8.4141 -7.5675 SMD 3227700 -21.5 -7.25025 -25.361 0 0 -106.859 PRESSURE: 3227700 -11827.1 186.772 83.6574 186.772 -12319.2 -13.7524 68.4371 -10.1409 -13463.2 GPRESSURE: 3227700 671.108 122.651 -21.0925 195.599 284.126 34.5869 -117.013 72.6104 -1238.34 PRESSAVG: 3227700 713.646 -0.321817 -41.8584 -0.321817 426.835 50.8178 -52.4925 61.6689 -1032.86 GPRESSAVG: 3227700 710.179 -1.32403 -40.1746 6.24025 428.177 66.3882 -49.9555 63.0679 -1031.79 ENERGY: 3227700 6426.7433 12359.3585 5047.9973 253.4298 -113651.0973 1013.0091 2.4475 0.0000 35328.2330 -53219.8787 309.5240 -88548.1117 -53030.3733 308.8905 -12536.4950 -94.3683 454284.2587 35.8742 35.5210 SMD 3227800 -21.5715 -7.15114 -25.2149 0 0 -117.078 PRESSURE: 3227800 -11622.1 -120.253 -9.6757 -120.253 -12597.2 192.489 -18.1207 198.045 -13285.4 GPRESSURE: 3227800 783.999 -3.47263 -147.168 -64.3508 165.541 142.839 -122.183 266.01 -1091.11 PRESSAVG: 3227800 822.328 68.0007 -35.6443 68.0007 211.242 70.7717 -46.0823 74.1263 -995.104 GPRESSAVG: 3227800 828.863 75.0055 -41.6029 62.9784 202.487 59.3691 -45.7942 73.8627 -1000.68 ENERGY: 3227800 6430.6834 12202.0756 5062.8409 244.6986 -113450.9192 1033.4655 3.3130 0.0000 35245.2738 -53228.5683 308.7972 -88473.8421 -53035.6918 309.0604 -12501.5573 -47.1908 454504.2386 12.8219 10.2243 SMD 3227900 -21.6696 -7.39812 -25.5081 0 0 -96.7799 PRESSURE: 3227900 -11911.5 170.828 108.942 170.828 -11994.7 110.637 100.444 121.683 -13562.3 GPRESSURE: 3227900 530.111 96.5865 -85.9975 99.6139 594.62 320.849 12.0825 140.034 -1274.53 PRESSAVG: 3227900 790.47 29.6695 71.8675 29.6695 276.937 67.6828 64.2326 77.1299 -1062.38 GPRESSAVG: 3227900 776.707 26.9169 73.8952 29.655 282.927 60.8746 73.0503 76.789 -1058.5 ENERGY: 3227900 6390.4181 12250.5223 4983.6835 254.7973 -113586.6718 1235.8976 2.8371 0.0000 35187.7074 -53280.8084 308.2928 -88468.5158 -53091.6964 309.0277 -12489.5229 -49.9333 454030.2246 1.6756 0.3767 SMD 3228000 -22.0143 -7.329 -25.3155 0 0 -110.229 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3228000 -11532.4 -156.485 412.043 -156.485 -11737.9 241.006 400.073 255.925 -13569.4 GPRESSURE: 3228000 753.938 -42.9611 255.907 -12.2888 742.855 108.032 321.801 286.091 -1080.59 PRESSAVG: 3228000 839.954 41.7303 27.4534 41.7303 375.665 151.52 15.2059 166.18 -1232.98 GPRESSAVG: 3228000 837.009 40.7809 24.0905 43.4461 380.497 155.502 0.759248 168.87 -1228.12 TIMING: 3228000 CPU: 75107.8, 0.0232241/step Wall: 75107.8, 0.0232241/step, 17.8826 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3228000 6405.8442 12172.1642 5049.0551 253.6519 -113488.6069 1127.4325 3.3968 0.0000 35142.6847 -53334.3775 307.8983 -88477.0622 -53144.7430 309.2302 -12279.9197 138.7361 454117.8137 -5.7883 -3.5375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3228000 WRITING COORDINATES TO DCD FILE AT STEP 3228000 WRITING COORDINATES TO RESTART FILE AT STEP 3228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3228000 FINISHED WRITING RESTART VELOCITIES SMD 3228100 -22.0664 -7.85699 -25.614 0 0 -89.5569 PRESSURE: 3228100 -11733.7 23.6067 -84.3891 23.6067 -11643.2 292.442 -104.988 304.317 -13025.3 GPRESSURE: 3228100 483.228 100.115 -124.798 5.95955 324.472 -71.6961 -131.445 -47.5302 -861.73 PRESSAVG: 3228100 852.106 -131.026 -25.3575 -131.026 312.186 181.943 -44.7075 192.658 -1053.17 GPRESSAVG: 3228100 863.136 -120.577 -38.4045 -143.862 302.114 177.054 -42.9537 189.959 -1064.48 ENERGY: 3228100 6430.8727 12358.6874 5063.0688 252.7563 -113764.3835 1291.3833 3.3039 0.0000 35054.4344 -53309.8768 307.1252 -88364.3112 -53131.7826 308.3988 -12134.0665 -18.0099 454569.8381 37.0398 33.5895 SMD 3228200 -22.06 -7.82445 -25.9439 0 0 -66.7035 PRESSURE: 3228200 -11416.4 44.425 -39.0685 44.425 -11529.5 286.79 -42.5604 301.58 -13660.5 GPRESSURE: 3228200 1039.36 133.864 -195.841 -0.0824603 569.688 318.634 44.2499 128.867 -1373.94 PRESSAVG: 3228200 759.161 -23.29 23.8403 -23.29 375.553 144.474 8.25813 156.025 -1036.28 GPRESSAVG: 3228200 753.201 -32.38 30.1368 -25.8512 385.855 157.012 3.80727 148.865 -1036.42 ENERGY: 3228200 6413.3163 12236.0346 5031.6517 255.1289 -113817.7364 1365.3704 3.5160 0.0000 35247.9633 -53264.7552 308.8207 -88512.7185 -53082.0237 308.7506 -12202.1332 78.3692 454327.1234 32.8124 34.2103 LDB: ============= START OF LOAD BALANCING ============== 75156.9 LDB: ============== END OF LOAD BALANCING =============== 75156.9 SMD 3228300 -21.9451 -7.7959 -25.7615 0 0 -79.446 PRESSURE: 3228300 -11259.9 -32.2292 -27.5638 -32.2292 -11071.8 190.489 -26.1414 207.043 -12984.5 GPRESSURE: 3228300 1099.74 -115.676 -78.7307 35.1273 1069.85 217.727 -37.3159 397.897 -951.592 PRESSAVG: 3228300 790.232 -118.499 -75.1437 -118.499 347.056 114.517 -72.7933 131.3 -1079.89 GPRESSAVG: 3228300 798.376 -121.328 -66.0931 -121.529 336.592 110.544 -66.2994 141.496 -1072.06 ENERGY: 3228300 6370.5538 12237.3456 5013.9291 252.4103 -113942.4044 1474.6844 2.9270 0.0000 35179.2506 -53411.3035 308.2187 -88590.5542 -53227.8402 308.9352 -11772.0771 406.0001 454676.7922 19.1327 20.9695 LDB: ============= START OF LOAD BALANCING ============== 75159.2 LDB: TIME 75159.2 LOAD: AVG 1.53899 MAX 1.58363 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25563 LDB: TIME 75159.2 LOAD: AVG 1.53899 MAX 1.58363 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25563 LDB: ============== END OF LOAD BALANCING =============== 75159.2 SMD 3228400 -21.653 -7.8699 -25.6599 0 0 -86.5779 PRESSURE: 3228400 -11790 67.535 -515.196 67.535 -11680.3 -76.0563 -521.527 -62.754 -13078.9 GPRESSURE: 3228400 731.88 -67.2862 -731.928 -58.9513 521.166 -84.8871 -491.407 88.6114 -1025.66 PRESSAVG: 3228400 788.28 -67.0086 -148.13 -67.0086 361.473 45.3015 -150.67 58.9383 -1178.29 GPRESSAVG: 3228400 784.631 -68.8213 -150.194 -51.7013 368.103 41.0988 -145.552 61.1922 -1182.21 ENERGY: 3228400 6462.7223 12198.4206 4996.3533 248.4052 -113802.3657 1393.6290 1.3296 0.0000 35157.5904 -53343.9153 308.0289 -88501.5057 -53161.7322 308.6215 -12183.0797 75.7945 454690.3720 -9.5112 -9.8236 SMD 3228500 -21.8713 -7.47348 -26.1552 0 0 -52.2353 PRESSURE: 3228500 -11767.2 132.284 -36.4615 132.284 -12266.5 75.2511 -39.0095 84.072 -13487.9 GPRESSURE: 3228500 560.316 -140.184 -54.4329 -48.8688 41.4248 115.584 3.62912 211.081 -1364.77 PRESSAVG: 3228500 708.625 -119.502 -178.51 -119.502 423.912 154.068 -183.333 164.814 -1131.29 GPRESSAVG: 3228500 707.527 -108.044 -189.656 -110.671 432.86 146.77 -190.407 168.085 -1128.37 ENERGY: 3228500 6396.0228 12194.9872 5031.3974 238.3773 -113823.1665 1345.0326 0.7262 0.0000 35294.5720 -53322.0509 309.2291 -88616.6230 -53132.2601 308.4958 -12507.1886 -254.3433 456018.8779 0.4152 4.0042 SMD 3228600 -22.2726 -7.52716 -25.4608 0 0 -100.549 PRESSURE: 3228600 -11804.9 -307.892 -133.802 -307.892 -12111.9 110.392 -138.237 113.006 -13248.2 GPRESSURE: 3228600 479.122 -297.276 49.7574 -445.726 190.075 129.268 27.7426 172.635 -1139.83 PRESSAVG: 3228600 781.355 -179.611 -125.097 -179.611 352.885 149.174 -127.81 155.231 -1134.77 GPRESSAVG: 3228600 780.807 -180.832 -109.088 -190.392 348.591 161.049 -131.26 140.137 -1134.93 ENERGY: 3228600 6360.5376 12190.1017 5067.6846 247.8566 -113571.0164 1110.1742 1.0625 0.0000 35252.7856 -53340.8136 308.8630 -88593.5992 -53148.2484 308.2514 -12388.3413 -156.8770 455616.5660 -0.1780 -1.8429 SMD 3228700 -22.4977 -7.39744 -25.7165 0 0 -82.8569 PRESSURE: 3228700 -11238.3 0.825369 -220.071 0.825369 -12182.6 129.288 -221.476 143.515 -13266.6 GPRESSURE: 3228700 1115.02 80.9733 -90.758 53.9832 582.814 247.477 -149.396 200.721 -1123.42 PRESSAVG: 3228700 731.267 -91.1469 -116.643 -91.1469 426.295 21.5189 -121.731 30.8237 -1164.36 GPRESSAVG: 3228700 728.617 -93.5918 -112.981 -80.5718 425.095 13.7046 -114.035 46.5113 -1159.14 ENERGY: 3228700 6311.5620 12286.5148 5022.3709 246.0180 -113814.2779 1251.7774 1.1746 0.0000 35292.5043 -53402.3559 309.2110 -88694.8603 -53215.2223 308.8294 -12229.1810 191.4726 454181.4893 -2.2652 -1.8103 SMD 3228800 -22.3312 -7.65264 -25.6428 0 0 -88.0436 PRESSURE: 3228800 -11679.2 -11.5711 23.004 -11.5711 -11871.1 -59.2773 8.41861 -53.3583 -12753.3 GPRESSURE: 3228800 841.749 58.7087 69.242 81.2632 989.301 -21.053 165.048 33.7833 -586.987 PRESSAVG: 3228800 813.731 -127.607 -4.41696 -127.607 490.541 43.1496 -13.6746 53.1637 -1235.81 GPRESSAVG: 3228800 819.913 -122.043 -17.9313 -128.389 482.921 53.4058 -20.4136 48.9994 -1228.73 ENERGY: 3228800 6415.9773 12248.8835 5063.7115 249.9070 -114040.1204 1512.7084 0.8781 0.0000 35190.4705 -53357.5842 308.3170 -88548.0547 -53175.7831 308.4884 -12101.2150 414.6877 453844.2304 22.8207 24.7026 SMD 3228900 -22.4538 -7.79557 -25.7717 0 0 -79.1598 PRESSURE: 3228900 -11997.5 -380.958 -201.775 -380.958 -12422.5 453.336 -211.615 456.176 -14009.1 GPRESSURE: 3228900 400.587 -125.652 19.6956 -144.472 -196.744 165.855 -112.44 168.587 -1699.96 PRESSAVG: 3228900 641.686 -133.409 -173.814 -133.409 368.5 119.716 -183.22 123.714 -1036.13 GPRESSAVG: 3228900 643.465 -134.287 -168.631 -144.228 368.697 116.108 -176.999 112.433 -1047.2 ENERGY: 3228900 6436.2075 12355.7547 5061.0067 249.1252 -113683.0530 1189.4581 0.7660 0.0000 35061.8576 -53328.8771 307.1902 -88390.7347 -53151.7243 309.1735 -12809.6824 -498.7055 454849.5504 -8.6478 -11.6791 SMD 3229000 -22.3061 -7.79511 -25.941 0 0 -67.4612 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3229000 -11448.9 -368.889 -42.9586 -368.889 -11039.9 283.059 -49.6646 279.626 -13320.1 GPRESSURE: 3229000 1344.25 -63.322 -40.889 -216.921 1110.16 147.647 -22.7499 418.806 -677.394 PRESSAVG: 3229000 865.933 -127.619 -38.7814 -127.619 386.714 178.089 -46.9863 177.736 -1258.93 GPRESSAVG: 3229000 860.282 -135.72 -34.0085 -127.964 380.336 174.061 -42.634 188.82 -1255.11 TIMING: 3229000 CPU: 75131.2, 0.0233774/step Wall: 75131.2, 0.0233774/step, 17.9941 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3229000 6486.5147 12247.5520 5034.5277 247.4522 -113844.4249 1532.7479 1.1523 0.0000 34922.1764 -53372.3017 305.9664 -88294.4781 -53191.3138 308.1259 -11936.2807 592.3384 455141.4474 -2.0956 -4.8304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3229000 WRITING COORDINATES TO DCD FILE AT STEP 3229000 WRITING COORDINATES TO RESTART FILE AT STEP 3229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3229000 FINISHED WRITING RESTART VELOCITIES SMD 3229100 -22.2767 -7.87848 -25.7071 0 0 -83.7848 PRESSURE: 3229100 -12048.9 -533.779 -220.642 -533.779 -11492.4 157.553 -221.005 153.933 -13357.5 GPRESSURE: 3229100 728.195 -182.478 -44.2387 -277.736 740.949 158.828 275.359 118.727 -1134.49 PRESSAVG: 3229100 660.732 -128.644 -105.759 -128.644 501.206 103.244 -108.782 99.7803 -1260.81 GPRESSAVG: 3229100 662.853 -113.059 -106.629 -129.397 501.931 106.32 -110.703 104.346 -1261.8 ENERGY: 3229100 6459.6736 12355.5378 5013.8984 227.6311 -113879.4897 1501.1469 1.0318 0.0000 34954.5069 -53366.0632 306.2496 -88320.5701 -53182.4200 307.7324 -12299.5941 111.5518 455044.7248 -32.9583 -32.3398 SMD 3229200 -22.2848 -7.9209 -25.4066 0 0 -104.735 PRESSURE: 3229200 -11208 -404.609 -32.5026 -404.609 -11489.6 62.566 -37.1197 52.2697 -12906.7 GPRESSURE: 3229200 951.207 -272.607 118.643 -435.473 797.235 7.3551 173.686 155.11 -816.401 PRESSAVG: 3229200 637.424 -193.014 -138.711 -193.014 358.522 -40.5459 -144.15 -46.5447 -1090.81 GPRESSAVG: 3229200 639.628 -202.073 -145.617 -190.864 361.304 -36.3598 -143.302 -43.1045 -1093.66 ENERGY: 3229200 6433.7327 12338.5211 5027.7847 231.4068 -113662.5287 1246.0779 2.0353 0.0000 35023.1458 -53359.8242 306.8510 -88382.9701 -53174.6483 308.6444 -11868.0561 310.6802 455624.6158 -31.6225 -30.9104 SMD 3229300 -22.4302 -7.49985 -25.4626 0 0 -100.913 PRESSURE: 3229300 -12472.4 -252.784 -233.091 -252.784 -12163.4 138.647 -232.077 127.408 -12810.6 GPRESSURE: 3229300 449.573 -268.648 -252.15 -126.056 326.352 240.669 -130.15 46.1103 -887.202 PRESSAVG: 3229300 698.426 -86.3583 -58.3926 -86.3583 360.272 74.5396 -58.7529 62.0129 -1018.73 GPRESSAVG: 3229300 699.369 -87.3426 -56.3705 -87.6362 361.238 70.6217 -63.9516 58.0238 -1019.07 ENERGY: 3229300 6496.0652 12214.4978 4981.5809 225.4224 -114004.1717 1508.9790 0.8850 0.0000 35171.9381 -53404.8034 308.1546 -88576.7415 -53223.1702 308.8904 -12482.1092 -37.0923 454619.6332 13.3214 13.8444 SMD 3229400 -22.2393 -7.58626 -25.188 0 0 -120.058 PRESSURE: 3229400 -11697.4 55.8788 -348.337 55.8788 -11952.7 95.4556 -337.708 90.0172 -12960.2 GPRESSURE: 3229400 439.113 -12.7561 -239.204 88.0696 339.092 247.255 -117.425 106.909 -1078.7 PRESSAVG: 3229400 610.429 -119.731 -119.797 -119.731 422.868 34.1265 -115.325 24.8816 -1010.1 GPRESSAVG: 3229400 609.149 -128.194 -125.245 -114.977 417.719 32.0881 -102.511 17.7337 -1005.69 ENERGY: 3229400 6388.9225 12392.5208 4978.3775 228.3840 -113754.8841 1279.9360 0.7862 0.0000 35153.1187 -53332.8384 307.9898 -88485.9571 -53143.5100 308.0489 -12203.4079 -100.1650 455529.9223 7.7332 7.0604 SMD 3229500 -21.6952 -7.79584 -25.3565 0 0 -108.421 PRESSURE: 3229500 -11517.9 -369.917 -24.5243 -369.917 -11389.2 104.984 -7.90133 103.974 -12430.1 GPRESSURE: 3229500 860.851 -329.212 -18.3377 -154.031 601.079 112.28 -77.1524 134.788 -522.701 PRESSAVG: 3229500 586.81 -92.1698 -125.076 -92.1698 409.313 25.8077 -111.25 24.4486 -975.127 GPRESSAVG: 3229500 585.197 -84.4033 -118.3 -86.885 411.454 17.9747 -126.452 32.0654 -977.838 ENERGY: 3229500 6419.9274 12411.1455 4996.7340 240.0605 -114096.0910 1452.2217 0.5577 0.0000 35198.2788 -53377.1654 308.3854 -88575.4442 -53189.5300 308.7500 -11779.0410 313.0767 455028.1175 6.9983 6.2710 SMD 3229600 -22.4014 -7.7882 -25.4882 0 0 -99.3388 PRESSURE: 3229600 -11556.5 -148.871 115.058 -148.871 -12165.3 397.543 135.464 405.321 -13305.2 GPRESSURE: 3229600 602.16 -58.2805 119.793 -92.1357 194.61 408.519 196.677 370.579 -1284.44 PRESSAVG: 3229600 555.757 -11.2625 0.999416 -11.2625 344.404 12.523 21.6529 13.2646 -923.239 GPRESSAVG: 3229600 550.511 -21.3057 1.89144 -11.8928 349.095 17.2105 28.427 14.7959 -930.072 ENERGY: 3229600 6442.6406 12172.4770 5037.5129 247.1776 -113618.5992 1307.9189 1.3429 0.0000 34947.4848 -53462.0446 306.1881 -88409.5293 -53280.4621 308.8084 -12342.3104 -162.5555 456397.0254 -7.6928 -10.1551 SMD 3229700 -22.2241 -7.49797 -25.5443 0 0 -95.5156 PRESSURE: 3229700 -11698.2 149.127 -493.724 149.127 -12274 131.441 -480.015 122.474 -12711.6 GPRESSURE: 3229700 646.916 162.271 -358.919 59.232 60.7329 35.015 -233.719 61.6415 -794.431 PRESSAVG: 3229700 543.003 66.2253 -202.337 66.2253 361.417 152.926 -186.905 151.96 -894.234 GPRESSAVG: 3229700 547.623 79.3142 -189.151 53.2208 362.216 152.86 -198.107 152.951 -885.333 ENERGY: 3229700 6335.5797 12229.9499 5051.7630 236.9247 -113816.2921 1369.9352 0.5693 0.0000 35143.1125 -53448.4577 307.9021 -88591.5702 -53257.5373 307.7698 -12227.9263 -28.9274 454392.4753 3.3955 8.1688 SMD 3229800 -22.3302 -6.97461 -25.0162 0 0 -132.277 PRESSURE: 3229800 -11814.4 58.6778 -543.444 58.6778 -11932.9 196.89 -515.746 189.989 -13014.3 GPRESSURE: 3229800 668.736 -66.5709 -399.454 -2.37247 382.711 34.3321 -342.501 91.5181 -867.202 PRESSAVG: 3229800 609.443 33.9364 -158.742 33.9364 391.126 31.4396 -139.668 26.2011 -1013.05 GPRESSAVG: 3229800 616.042 31.0805 -169.681 41.1601 389.074 40.4219 -127.623 22.9799 -1022.3 ENERGY: 3229800 6317.4134 12233.4342 5057.1328 246.7568 -113677.1279 1282.1230 0.9175 0.0000 35142.6583 -53396.6918 307.8981 -88539.3502 -53205.3448 308.0863 -12253.8644 61.4152 454328.2675 -4.1599 -5.7264 SMD 3229900 -22.1493 -7.31445 -25.0962 0 0 -126.789 PRESSURE: 3229900 -11631.6 -55.4158 -127.197 -55.4158 -12199.2 -109.378 -102.606 -106.177 -13104.1 GPRESSURE: 3229900 441.368 5.77488 -129.095 -96.0071 195.462 -24.7337 4.5299 -102.559 -1108.81 PRESSAVG: 3229900 561.429 -40.5397 -262.839 -40.5397 454.39 -5.98971 -237.054 -9.72722 -1035.46 GPRESSAVG: 3229900 554.886 -34.1401 -266.779 -43.9542 463.636 -13.4113 -250.184 -8.12787 -1030.85 ENERGY: 3229900 6462.9797 12223.6260 5091.1959 235.4825 -113693.2340 1369.7601 0.6306 0.0000 34983.9545 -53325.6047 306.5077 -88309.5592 -53145.9954 307.6080 -12311.6485 -157.3255 455355.9759 -6.5468 -4.1103 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3230000 -22.2761 -7.18048 -25.2481 0 0 -116.302 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3230000 -11525.9 -220.781 -263.079 -220.781 -12327.1 61.5708 -248.913 64.1997 -13250.3 GPRESSURE: 3230000 706.233 11.2553 -199.543 -126.189 453.896 73.486 -111.954 82.0278 -1249.21 PRESSAVG: 3230000 675.871 31.744 -180.277 31.744 572.929 -37.0264 -156.694 -35.8163 -1173.52 GPRESSAVG: 3230000 677.239 29.5535 -174.431 24.4274 566.732 -36.3088 -148.023 -45.0422 -1162.66 TIMING: 3230000 CPU: 75154.7, 0.0234768/step Wall: 75154.7, 0.0234768/step, 18.0641 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230000 6420.2460 12246.6990 5061.7017 252.9385 -113961.6271 1427.4180 1.2290 0.0000 35313.5190 -53237.8758 309.3951 -88551.3948 -53051.2505 308.7848 -12367.7570 -29.6930 454374.7616 25.0948 27.1053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3230000 WRITING COORDINATES TO DCD FILE AT STEP 3230000 WRITING COORDINATES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART VELOCITIES SMD 3230100 -22.3443 -7.15672 -25.8026 0 0 -77.8444 PRESSURE: 3230100 -11629.9 19.7662 26.0372 19.7662 -11963.1 -355.455 37.3788 -353.523 -13244.6 GPRESSURE: 3230100 659.767 28.1455 -187.433 78.3432 614.902 -197.248 -121.6 -259.952 -1161.38 PRESSAVG: 3230100 720.87 -8.03467 -179.148 -8.03467 481.787 19.2032 -169.475 22.5536 -1122.71 GPRESSAVG: 3230100 721.077 -12.5338 -189.389 3.10415 483.777 17.7242 -164.369 20.0515 -1130 ENERGY: 3230100 6331.5421 12193.5941 5066.2311 237.4155 -113577.0322 1142.3317 1.0304 0.0000 35329.4252 -53275.4620 309.5345 -88604.8872 -53085.5840 309.1830 -12279.1967 37.7621 455523.1936 26.6481 24.9523 SMD 3230200 -22.4668 -7.41479 -25.7206 0 0 -83.6131 PRESSURE: 3230200 -11469 47.1265 -182.534 47.1265 -11905.8 -356.119 -179.579 -356.11 -13730.3 GPRESSURE: 3230200 751.069 174.812 -293.088 151.446 402.423 -158.646 -124.11 -312.612 -1574.27 PRESSAVG: 3230200 735.078 105.194 -100.786 105.194 427.726 -116.24 -93.6631 -116.331 -1163.79 GPRESSAVG: 3230200 735.296 97.616 -87.3982 108.879 417.465 -104.254 -98.5679 -114.841 -1172.31 ENERGY: 3230200 6365.2682 12196.1141 5069.9232 246.9376 -113735.8337 1263.7067 0.2884 0.0000 35250.6729 -53342.9227 308.8445 -88593.5956 -53153.0324 309.0521 -12368.3524 -140.2590 455841.7015 -0.3276 -6.5170 SMD 3230300 -22.6413 -7.22506 -25.9578 0 0 -67.2032 PRESSURE: 3230300 -11065.5 -394.855 -47.3929 -394.855 -11994.5 -98.6593 -38.0936 -103.076 -13824 GPRESSURE: 3230300 890.266 -234.053 -11.1718 -235.337 111.082 -15.0961 -39.7935 92.7371 -1563.77 PRESSAVG: 3230300 778.519 102.752 -264.877 102.752 481.562 19.0014 -257.838 15.6628 -1230.94 GPRESSAVG: 3230300 764.237 101.92 -265.766 103.753 492.63 7.36711 -254.895 22.0803 -1223.51 ENERGY: 3230300 6478.3515 12165.7137 5006.1895 247.6725 -113649.9901 1369.3494 0.7039 0.0000 35070.0548 -53311.9548 307.2620 -88382.0096 -53128.3140 308.5637 -12294.6599 -187.4749 455122.9857 9.7140 11.1192 SMD 3230400 -22.4401 -7.26936 -25.8127 0 0 -77.3486 PRESSURE: 3230400 -11199 -118.941 -56.1735 -118.941 -11040.1 -183.932 -41.7418 -182.67 -12789.9 GPRESSURE: 3230400 1037.98 25.2112 -154.454 19.4032 1042.1 12.5056 46.5597 -155.735 -793.149 PRESSAVG: 3230400 703.536 69.2772 -194.422 69.2772 398.708 38.201 -183.569 37.8342 -1136.45 GPRESSAVG: 3230400 717.65 80.4605 -204.237 59.1402 401.56 41.237 -179.598 29.8721 -1138.68 ENERGY: 3230400 6441.9149 12200.6054 5082.3526 251.5452 -113698.4442 1374.2627 1.0896 0.0000 35047.0973 -53299.5766 307.0609 -88346.6738 -53111.9035 308.0996 -11676.3158 428.9768 455235.6889 -11.4025 -6.4896 SMD 3230500 -22.5239 -7.454 -25.7897 0 0 -79.0188 PRESSURE: 3230500 -11910.3 -56.2552 -230.95 -56.2552 -12814.6 -220.197 -219.813 -211.851 -13948.1 GPRESSURE: 3230500 460.777 111.559 -61.0007 92.3606 -127.42 -153.66 -45.2166 10.7863 -1722.45 PRESSAVG: 3230500 701.911 -32.1472 -62.4333 -32.1472 397.009 23.1412 -44.2687 26.0472 -1123.74 GPRESSAVG: 3230500 704.541 -31.7494 -59.0544 -26.8769 389.27 18.5011 -48.3484 22.6869 -1118.22 ENERGY: 3230500 6438.5349 12180.6407 4991.8541 247.4364 -113613.7816 1110.8472 1.2937 0.0000 35288.0393 -53355.1351 309.1719 -88643.1745 -53169.6806 308.6245 -12891.0159 -463.0306 454919.2173 -8.2747 -8.1362 SMD 3230600 -22.7895 -7.164 -26.1702 0 0 -52.6538 PRESSURE: 3230600 -11257 -135.328 20.7218 -135.328 -12091.7 198.334 41.417 214.446 -12714.9 GPRESSURE: 3230600 926.107 -15.3362 -5.47641 -176.393 318.413 256.631 59.211 201.022 -851.735 PRESSAVG: 3230600 745.246 41.4523 -145.575 41.4523 419.419 -92.3884 -134.623 -78.6302 -1133.05 GPRESSAVG: 3230600 744.339 42.7445 -138.666 33.5724 417.471 -79.7737 -143.854 -79.0869 -1135.12 ENERGY: 3230600 6354.8215 12194.0350 5037.0330 252.9687 -113537.9354 1362.8009 1.9847 0.0000 34953.5902 -53380.7014 306.2416 -88334.2916 -53195.2747 308.7257 -12021.2054 130.9284 455427.3248 10.5371 8.8974 SMD 3230700 -22.302 -7.15336 -25.5891 0 0 -93.0969 PRESSURE: 3230700 -10888.3 63.0237 -149.824 63.0237 -11410.4 -5.84312 -133.582 0.867446 -12913.4 GPRESSURE: 3230700 1211.87 -36.1943 -117.713 -39.504 972.474 -131.908 -108.32 8.86435 -580.862 PRESSAVG: 3230700 689.781 17.7982 -26.2849 17.7982 458.568 20.4039 -2.68576 32.352 -1201.34 GPRESSAVG: 3230700 680.603 16.4889 -39.0043 20.542 463.402 2.99911 9.03627 36.9726 -1194.03 ENERGY: 3230700 6352.2239 12180.9235 5028.0153 242.2674 -113774.9633 1360.0220 1.0981 0.0000 35232.7559 -53377.6572 308.6875 -88610.4131 -53194.9037 307.5433 -11737.3721 534.4928 454878.3779 -17.6636 -16.6743 SMD 3230800 -22.2013 -7.26577 -25.8114 0 0 -77.7196 PRESSURE: 3230800 -11795.4 60.7677 -29.1441 60.7677 -12173.8 -335.32 -19.0484 -334.489 -13828 GPRESSURE: 3230800 662.695 -79.851 -115.184 229.91 214.145 -272.783 -5.11866 -289.149 -1490.25 PRESSAVG: 3230800 824.089 12.3951 -135.551 12.3951 395.316 -49.3235 -116.453 -46.2884 -1239.35 GPRESSAVG: 3230800 828.238 8.83941 -136.694 14.2517 394.182 -46.3142 -129.012 -45.5819 -1242.59 ENERGY: 3230800 6390.2244 12061.9267 5091.2049 250.8459 -113706.7144 1145.9070 0.9237 0.0000 35300.8013 -53464.8806 309.2837 -88765.6819 -53275.2917 308.7211 -12599.0783 -204.4704 455122.9775 -6.6485 -6.7233 SMD 3230900 -22.1503 -7.42776 -25.649 0 0 -89.0702 PRESSURE: 3230900 -11430.3 306.198 -208.698 306.198 -12076.6 -214.602 -195.95 -211.731 -13494.4 GPRESSURE: 3230900 755.251 173.887 -120.219 126.003 328.933 -206.356 -113.172 -260.089 -1130.51 PRESSAVG: 3230900 777.595 188.848 -71.867 188.848 464.996 -28.1844 -64.5587 -28.6307 -1149.95 GPRESSAVG: 3230900 778.678 182.115 -73.8683 191.257 456.963 -24.335 -54.6037 -16.5963 -1152.03 ENERGY: 3230900 6456.4160 12367.4740 5037.8899 250.0131 -113575.4810 1048.6051 0.9620 0.0000 35036.6548 -53377.4660 306.9694 -88414.1209 -53188.5341 307.5118 -12333.7817 -15.4407 454732.2399 30.8793 27.8714 SMD 3231000 -22.2185 -7.44732 -25.4989 0 0 -99.5722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3231000 -12289.3 271.405 -168.601 271.405 -12128.7 41.7223 -148.626 39.0273 -13830.3 GPRESSURE: 3231000 309.989 85.5767 -103.168 128.185 69.6517 24.2762 -67.2636 -83.5429 -1551.97 PRESSAVG: 3231000 686.664 45.6432 -151.498 45.6432 444.89 16.4288 -131.077 17.1709 -1166.62 GPRESSAVG: 3231000 687.398 49.3547 -137.908 41.622 447.44 16.6292 -125.653 -6.25038 -1171.26 TIMING: 3231000 CPU: 75178.2, 0.023533/step Wall: 75178.2, 0.023533/step, 18.1008 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3231000 6371.5194 12209.0923 5049.2706 253.2181 -113552.0075 1214.4778 1.0241 0.0000 35021.0054 -53432.3997 306.8323 -88453.4051 -53244.5351 307.8870 -12749.4511 -390.7774 455738.3275 -11.6888 -12.1396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3231000 WRITING COORDINATES TO DCD FILE AT STEP 3231000 WRITING COORDINATES TO RESTART FILE AT STEP 3231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3231000 FINISHED WRITING RESTART VELOCITIES SMD 3231100 -22.3999 -7.52407 -25.2812 0 0 -114.763 PRESSURE: 3231100 -11923.7 104.564 -25.1846 104.564 -11990.8 348.079 -16.2328 345.698 -13462.8 GPRESSURE: 3231100 546.344 97.2517 94.967 -114.644 249.985 337.639 23.8023 155.353 -1096.92 PRESSAVG: 3231100 605.405 79.4947 82.6064 79.4947 508.107 48.1865 96.3817 43.8638 -1119.48 GPRESSAVG: 3231100 603.892 89.4348 85.6291 85.7917 502.682 46.1327 92.5945 71.1198 -1114.22 ENERGY: 3231100 6436.1169 12189.2601 5081.7574 263.9477 -113663.9497 1240.0553 1.2567 0.0000 35036.3481 -53415.2074 306.9667 -88451.5555 -53232.8460 308.3264 -12459.0776 -100.1958 455644.3528 -1.9891 -2.5492 SMD 3231200 -22.1877 -7.4826 -25.3514 0 0 -109.954 PRESSURE: 3231200 -11717.5 308.175 -227.448 308.175 -11449.6 -152.816 -208.864 -155.496 -13294.2 GPRESSURE: 3231200 825.69 182.294 -216.977 205.721 677.861 37.7879 -63.7994 -240.156 -904.455 PRESSAVG: 3231200 727.228 127.639 -16.2099 127.639 512.584 158.954 -1.99638 155.782 -1173.93 GPRESSAVG: 3231200 731.958 121.875 -26.473 126.956 525.21 167.181 -4.15841 152.403 -1175.32 ENERGY: 3231200 6404.9182 12205.7768 5046.4230 259.1948 -113791.5536 1395.0419 2.1952 0.0000 35079.0568 -53398.9470 307.3409 -88478.0038 -53212.1406 308.3658 -12153.7446 199.6988 454657.6472 21.9607 27.2811 SMD 3231300 -21.8655 -7.84168 -25.9116 0 0 -71.1055 PRESSURE: 3231300 -12408.4 -40.0516 -252.471 -40.0516 -12296.3 -397.685 -238.977 -397.566 -13453.4 GPRESSURE: 3231300 177.459 54.5647 -286.79 37.464 117.496 -12.3788 -244.822 -288.507 -1349.29 PRESSAVG: 3231300 538.994 -24.7271 -89.2258 -24.7271 591.283 41.5439 -75.0264 40.849 -1142.93 GPRESSAVG: 3231300 535.501 -21.9354 -91.332 -23.8407 585.81 40.5251 -67.4754 29.6014 -1142.71 ENERGY: 3231300 6443.2750 12242.9910 5084.2567 260.2141 -114005.5023 1439.8908 1.6895 0.0000 35091.5975 -53441.5877 307.4508 -88533.1852 -53255.3570 308.8886 -12719.3909 -351.4458 454875.0192 -4.2181 -7.1322 SMD 3231400 -21.7399 -7.91529 -25.6904 0 0 -86.5419 PRESSURE: 3231400 -12225.1 -411.283 -236.048 -411.283 -11923.2 -87.8007 -213.89 -87.8403 -13693.3 GPRESSURE: 3231400 452.22 -175.209 -207.205 -335.511 391.657 6.37085 -364.591 10.6245 -1567.75 PRESSAVG: 3231400 606.938 -16.4756 -34.127 -16.4756 582.073 14.2982 -16.3355 16.3669 -1204.26 GPRESSAVG: 3231400 603.101 -23.6426 -20.4629 -25.5962 584.288 5.49686 -28.4331 25.2035 -1211.65 ENERGY: 3231400 6533.9775 12138.4369 5117.8203 252.6363 -113767.3206 1286.7517 1.4291 0.0000 35063.5929 -53372.6759 307.2054 -88436.2688 -53189.4563 308.2051 -12613.8776 -241.2918 455396.9226 -5.0840 -8.0864 SMD 3231500 -21.9954 -7.64344 -26.0232 0 0 -63.4917 PRESSURE: 3231500 -12103.2 137.294 -161.866 137.294 -11358 -142.581 -127.048 -147.734 -13394 GPRESSURE: 3231500 467.816 131.277 48.1225 125.124 681.769 -66.9607 -106.485 -210.542 -1430.05 PRESSAVG: 3231500 694.448 18.0065 -33.1205 18.0065 603.64 18.2147 -5.48848 15.5301 -1175.68 GPRESSAVG: 3231500 701.189 23.8662 -43.9658 29.2904 601.036 26.3245 -0.399382 -1.05876 -1173.59 ENERGY: 3231500 6502.7354 12362.0779 5119.4360 253.4650 -113888.9074 1330.6953 2.7994 0.0000 35037.5229 -53280.1754 306.9770 -88317.6983 -53097.7648 308.1076 -12285.0434 -93.4892 454769.4056 40.8037 42.8782 SMD 3231600 -21.7017 -7.61691 -25.7464 0 0 -82.7894 PRESSURE: 3231600 -12065.1 418.994 -229.568 418.994 -11462.9 51.3203 -216.974 46.8983 -13727.1 GPRESSURE: 3231600 292.85 187.839 79.5816 250.052 822.076 26.5592 -126.892 139.661 -1598.93 PRESSAVG: 3231600 661.16 122.066 -11.9685 122.066 536.627 -3.35181 10.4916 -9.17323 -1165.2 GPRESSAVG: 3231600 659.247 125.691 -13.8051 108.903 546.043 -6.47481 8.48569 8.30069 -1164.6 ENERGY: 3231600 6477.6095 12240.4726 5022.3096 242.1084 -113523.5722 1074.9839 2.0020 0.0000 35203.3206 -53260.7656 308.4296 -88464.0862 -53081.6649 308.8435 -12418.3603 -161.3359 455278.3628 10.8636 13.5619 SMD 3231700 -21.9006 -7.10244 -25.7407 0 0 -83.2581 PRESSURE: 3231700 -11405.4 88.5721 -90.4425 88.5721 -11305 211.002 -87.3622 216.983 -13350.4 GPRESSURE: 3231700 1002.98 125.191 -81.0817 -29.5897 912.844 209.109 137.726 188.796 -1037.23 PRESSAVG: 3231700 826.717 92.453 -25.4636 92.453 524.756 42.4026 -18.0102 41.5447 -1270.87 GPRESSAVG: 3231700 825.777 80.9251 -10.0251 104.833 511.429 47.5764 -24.1404 35.9111 -1262.41 ENERGY: 3231700 6410.2626 12277.3278 5052.5323 255.6279 -113943.0990 1450.1933 2.0581 0.0000 35226.4054 -53268.6918 308.6319 -88495.0972 -53079.2231 308.6233 -12020.2614 292.8669 454961.9043 26.8689 24.9312 SMD 3231800 -21.634 -7.5022 -25.4858 0 0 -101.037 PRESSURE: 3231800 -11619.4 -54.4065 113.21 -54.4065 -11911.9 115.056 114.816 127.9 -13818.5 GPRESSURE: 3231800 706.723 -367.212 66.7372 -221.867 416.158 228.777 31.3945 286.451 -1665.09 PRESSAVG: 3231800 800.52 62.6527 -30.5239 62.6527 491.387 90.4999 -30.8646 102.448 -1281.54 GPRESSAVG: 3231800 800.475 65.4566 -34.7567 57.3533 497.296 86.7742 -21.2828 97.2021 -1282.15 ENERGY: 3231800 6485.7286 12233.7737 5080.6481 253.1515 -113720.4837 1172.7762 0.9659 0.0000 35221.0140 -53272.4257 308.5846 -88493.4397 -53091.1363 308.6262 -12449.9300 -180.7364 455242.7570 3.4546 5.2077 SMD 3231900 -21.8326 -7.54415 -25.6751 0 0 -87.9557 PRESSURE: 3231900 -11051.4 3.58575 169.662 3.58575 -11601.5 -176.427 172.885 -166.024 -13540.9 GPRESSURE: 3231900 1113.31 -228.559 87.5014 -92.0754 472.765 -69.7601 90.4777 -148.258 -1131.19 PRESSAVG: 3231900 831.717 48.99 65.8121 48.99 330.418 119.115 65.8237 129.238 -1243.86 GPRESSAVG: 3231900 835.449 43.6156 54.1087 44.8347 333.836 124.567 61.0452 132.308 -1239.83 ENERGY: 3231900 6532.4260 12163.9217 5006.4953 248.0176 -113556.2733 1282.9358 0.9814 0.0000 35135.0773 -53186.4182 307.8317 -88321.4954 -53007.9913 309.1076 -12064.5950 151.6287 455371.7382 -27.2411 -23.5145 SMD 3232000 -21.8072 -7.85422 -25.3504 0 0 -110.58 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3232000 -10855.3 -129.635 178.851 -129.635 -11555.3 -152.525 178.522 -143.923 -13667.3 GPRESSURE: 3232000 1237.76 -209.638 14.3327 -327.412 694.81 -230.427 158.875 -145.457 -1154.7 PRESSAVG: 3232000 924.215 59.214 87.0199 59.214 381.584 85.6175 89.7704 95.9787 -1257 GPRESSAVG: 3232000 923.861 67.4972 89.2138 58.5375 381.883 70.1248 91.1628 100.694 -1260.7 TIMING: 3232000 CPU: 75201.5, 0.0233043/step Wall: 75201.5, 0.0233043/step, 17.9184 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3232000 6456.6538 12260.8774 5045.6685 245.7630 -113788.0527 1215.1220 1.4938 0.0000 35408.7215 -53153.7527 310.2292 -88562.4741 -52973.9954 309.7817 -12025.9647 259.2891 455140.7239 16.2651 15.0161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3232000 WRITING COORDINATES TO DCD FILE AT STEP 3232000 WRITING COORDINATES TO RESTART FILE AT STEP 3232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3232000 FINISHED WRITING RESTART VELOCITIES SMD 3232100 -21.7633 -7.60848 -25.2794 0 0 -115.587 PRESSURE: 3232100 -12102.5 342.098 -76.6788 342.098 -12658.3 489.306 -91.8421 497.492 -13987.7 GPRESSURE: 3232100 102.839 109.805 18.3988 287.9 -256.601 462.183 -24.3287 401.563 -1582.91 PRESSAVG: 3232100 867.503 71.0198 61.7199 71.0198 462.689 44.5215 54.5711 52.7885 -1305.25 GPRESSAVG: 3232100 866.446 69.4584 62.9682 69.5923 455.192 51.0512 51.0821 53.8572 -1304.17 ENERGY: 3232100 6457.2879 12232.5208 5041.0346 259.5692 -113496.8640 933.2695 2.3157 0.0000 35394.6370 -53176.2292 310.1058 -88570.8662 -52989.2770 308.9279 -12916.1703 -578.8918 455865.5746 8.3125 5.8228 SMD 3232200 -21.2429 -7.56171 -25.084 0 0 -129.231 PRESSURE: 3232200 -11087.3 533.979 86.7048 533.979 -11479.8 211.043 81.3454 225.316 -13785.2 GPRESSURE: 3232200 1090.54 331.17 59.6784 192.699 729.953 224.2 178.732 104.371 -1507.6 PRESSAVG: 3232200 822.533 52.7177 18.4276 52.7177 437.825 100.372 6.0978 115.284 -1272.38 GPRESSAVG: 3232200 810.368 58.8029 22.5712 55.1538 445.074 94.7771 9.32597 104.282 -1272.65 ENERGY: 3232200 6451.9143 12345.4395 5019.8361 254.2838 -113765.6557 1241.4967 2.0038 0.0000 35316.2165 -53134.4650 309.4187 -88450.6815 -52954.9763 310.6119 -12117.4314 104.2961 454805.1742 -4.0074 -5.7366 LDB: ============= START OF LOAD BALANCING ============== 75250.6 LDB: ============== END OF LOAD BALANCING =============== 75250.6 SMD 3232300 -21.3923 -6.98663 -24.8166 0 0 -147.88 PRESSURE: 3232300 -11074.7 73.0314 480.75 73.0314 -11982.6 -4.35524 484.704 11.96 -13396.9 GPRESSURE: 3232300 970.375 -130.334 133.454 -52.6034 549.452 4.46567 254.945 -12.3825 -959.483 PRESSAVG: 3232300 823.494 81.668 115.032 81.668 474.978 84.8053 110.22 98.8174 -1249.52 GPRESSAVG: 3232300 828.724 69.8085 107.493 87.619 475.893 90.4365 111.062 111.837 -1259.8 ENERGY: 3232300 6520.4685 12238.0475 5044.0486 255.5655 -113729.6161 1427.0402 0.9570 0.0000 35157.9092 -53085.5796 308.0317 -88243.4889 -52903.0314 309.8641 -12151.3953 186.7812 455860.2671 16.3177 14.9387 LDB: ============= START OF LOAD BALANCING ============== 75252.9 LDB: TIME 75252.9 LOAD: AVG 1.54954 MAX 1.62205 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26739 LDB: TIME 75252.9 LOAD: AVG 1.54954 MAX 1.62205 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26739 LDB: ============== END OF LOAD BALANCING =============== 75252.9 SMD 3232400 -21.5512 -7.0383 -24.7659 0 0 -151.472 PRESSURE: 3232400 -11025.9 44.6987 198.429 44.6987 -11339 -60.0672 220.263 -50.0902 -13033.2 GPRESSURE: 3232400 1226.99 118.587 50.0542 3.35767 1045.24 44.225 -10.6438 -142.081 -548.181 PRESSAVG: 3232400 778.794 79.1453 -39.9144 79.1453 523.795 90.141 -25.2627 102.252 -1397.99 GPRESSAVG: 3232400 779.746 82.6517 -37.5174 78.5962 512.327 95.3008 -32.9771 89.1737 -1392.19 ENERGY: 3232400 6488.2621 12375.2840 4977.5800 258.7782 -113830.6484 1516.6232 1.9854 0.0000 35087.8342 -53124.3012 307.4178 -88212.1354 -52939.9957 309.2082 -11799.3492 574.6806 455913.8907 -31.8018 -33.3714 SMD 3232500 -21.8383 -7.44647 -24.8884 0 0 -143.03 PRESSURE: 3232500 -11495 -41.2249 150.199 -41.2249 -11403.5 -8.50634 164.675 -4.62316 -14020.4 GPRESSURE: 3232500 433.535 -22.0807 -118.638 25.6917 369.669 142.204 206.344 14.6203 -1698.95 PRESSAVG: 3232500 856.08 29.5683 23.7591 29.5683 513.617 81.3585 38.5761 89.29 -1363.23 GPRESSAVG: 3232500 864.508 43.3904 23.5551 18.977 518.886 78.2644 47.0867 100.668 -1365.71 ENERGY: 3232500 6463.1594 12384.6989 5076.5249 252.6537 -113555.1253 1151.2699 1.5364 0.0000 35156.8523 -53068.4298 308.0225 -88225.2821 -52883.3254 309.2904 -12306.2894 -298.5831 456122.2956 2.1548 5.8940 SMD 3232600 -21.7165 -7.57384 -25.519 0 0 -99.2837 PRESSURE: 3232600 -10927 148.504 -260.511 148.504 -11628.5 -68.1559 -246.82 -60.6925 -13397.4 GPRESSURE: 3232600 1081.53 114.624 -228.626 121.662 260.117 -67.6925 -104.618 69.0016 -1366.5 PRESSAVG: 3232600 966.173 35.0405 -19.3164 35.0405 515.518 62.2863 -5.43975 67.7235 -1456.74 GPRESSAVG: 3232600 967.021 23.6654 -20.2925 44.2408 511.365 64.3243 -6.13729 72.5034 -1457.92 ENERGY: 3232600 6396.2025 12379.2775 5046.9182 247.1154 -113684.1113 1232.0047 1.4055 0.0000 35295.6916 -53085.4960 309.2389 -88381.1876 -52897.4603 309.6735 -11984.2766 -8.2832 455708.6494 8.3169 6.8233 SMD 3232700 -21.9648 -7.56118 -24.945 0 0 -139.233 PRESSURE: 3232700 -11406.4 179.382 88.0327 179.382 -11490.3 120.008 93.3018 121.844 -13289.7 GPRESSURE: 3232700 1154.32 9.34799 138.592 -1.73934 707.652 167.331 236.044 176.076 -890.187 PRESSAVG: 3232700 856.009 23.1647 -80.1085 23.1647 476.211 77.7772 -69.1777 82.1528 -1440.2 GPRESSAVG: 3232700 862.596 23.3394 -82.586 22.8545 488.845 74.5378 -65.3065 69.5739 -1440.27 ENERGY: 3232700 6435.1627 12438.4644 4985.1396 246.5213 -114012.3365 1651.0590 0.7588 0.0000 35160.1278 -53095.1030 308.0512 -88255.2307 -52914.5460 309.7648 -12062.1314 323.9300 455505.8421 -35.9917 -29.6085 SMD 3232800 -21.8051 -7.25149 -24.9122 0 0 -141.584 PRESSURE: 3232800 -11895.1 185.675 134.173 185.675 -11792.1 324.651 140.996 322.153 -13955.2 GPRESSURE: 3232800 623.404 293.261 30.8404 197.78 474.253 -4.65616 160.511 154.85 -1335.09 PRESSAVG: 3232800 929.483 87.117 -25.982 87.117 478.829 32.2508 -18.7718 29.5559 -1387.69 GPRESSAVG: 3232800 919.685 86.0319 -13.261 85.9119 474.164 25.9921 -23.7933 27.0831 -1375.68 ENERGY: 3232800 6436.2545 12349.1325 4988.0583 273.4813 -113996.5041 1459.2105 0.7009 0.0000 35253.4429 -53236.2231 308.8687 -88489.6660 -53044.1414 309.4470 -12547.4764 -79.1426 456513.2244 6.8740 6.0562 SMD 3232900 -21.4326 -7.57041 -25.1419 0 0 -125.695 PRESSURE: 3232900 -11578.3 -300.922 122.611 -300.922 -11727 172.901 127.99 158.823 -14386.1 GPRESSURE: 3232900 1058.57 44.0762 208.332 -96.7234 637.309 190.054 -35.2931 169.055 -1843.43 PRESSAVG: 3232900 898.569 -13.7625 -23.7178 -13.7625 431.467 87.2805 -15.6148 79.0947 -1339.91 GPRESSAVG: 3232900 892.167 -5.65047 -40.9015 -1.9921 423.566 92.1139 -6.08395 86.9715 -1340.37 ENERGY: 3232900 6487.5503 12174.7542 5031.5113 225.4595 -113647.6921 1388.3442 1.9056 0.0000 35197.0526 -53141.1144 308.3747 -88338.1670 -52955.1531 308.6489 -12563.8062 -49.1861 457137.3284 -3.2899 -8.2124 SMD 3233000 -21.7769 -7.66464 -25.5105 0 0 -100.157 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3233000 WRITING COORDINATES TO RESTART FILE AT STEP 3233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3233000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3233000 -11268 -226.424 -42.3012 -226.424 -11621.5 515.446 -34.8019 505.808 -13610.8 GPRESSURE: 3233000 1034.96 -162.416 46.7256 -158.373 798.186 403.886 158.974 371.71 -1141.46 PRESSAVG: 3233000 862.878 -39.679 -43.8089 -39.679 471.87 113.017 -35.1697 99.6982 -1313.73 GPRESSAVG: 3233000 863.794 -35.1246 -34.7241 -42.1005 474.506 107.93 -35.4458 98.6849 -1322.4 TIMING: 3233000 CPU: 75224.9, 0.0233737/step Wall: 75224.9, 0.0233737/step, 17.9653 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3233000 6487.3320 12428.9605 5041.8584 243.4440 -113898.9420 1515.5262 1.3541 0.0000 35149.1597 -53031.3071 307.9551 -88180.4668 -52849.7313 309.2986 -12166.7621 230.5615 456367.5624 7.0053 5.2982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3233000 SMD 3233100 -21.9686 -7.57218 -25.5833 0 0 -95.1626 PRESSURE: 3233100 -11098.9 -59.7576 -164.351 -59.7576 -11485.8 -62.3206 -152.121 -60.0365 -14089.2 GPRESSURE: 3233100 701.217 276.911 -176.092 234.038 565.171 -28.6059 -62.4207 42.1575 -1566.69 PRESSAVG: 3233100 766.692 22.796 40.3724 22.796 481.766 124.408 49.7889 121.963 -1312.35 GPRESSAVG: 3233100 762.852 6.5915 35.2854 12.5026 479.854 128.968 48.9584 110.291 -1309.28 ENERGY: 3233100 6379.0727 12444.9137 5001.7419 243.0851 -113739.0950 1350.9704 2.2788 0.0000 35347.4755 -52969.5569 309.6926 -88317.0324 -52788.2510 309.1225 -12224.6493 -100.1020 456659.6416 -21.2974 -22.1901 SMD 3233200 -21.774 -7.69358 -25.6602 0 0 -89.8933 PRESSURE: 3233200 -11107.5 -402.126 -141.068 -402.126 -11167.9 -160.505 -141.535 -158.539 -13082.5 GPRESSURE: 3233200 991.028 -126.889 122.473 -176.737 971.639 -336.356 -116.798 -87.6526 -816.127 PRESSAVG: 3233200 911.444 -43.0399 -26.1079 -43.0399 507.051 178.385 -20.1748 181.502 -1378.55 GPRESSAVG: 3233200 910.697 -35.6171 -16.17 -39.153 506.26 178.8 -24.6443 181.675 -1383.55 ENERGY: 3233200 6447.3641 12334.8543 5023.5873 247.0202 -113933.0799 1552.4692 2.0554 0.0000 35375.1724 -52950.5570 309.9353 -88325.7295 -52771.3540 309.9515 -11785.9434 382.1799 455963.1692 13.3137 11.1359 SMD 3233300 -21.6249 -7.6342 -25.4854 0 0 -102.105 PRESSURE: 3233300 -10953.3 -261.569 83.9279 -261.569 -12112 176.355 74.5173 173.428 -14069 GPRESSURE: 3233300 820.413 -125.306 103.866 -110.915 63.5754 -7.06125 185.559 14.5614 -1581.45 PRESSAVG: 3233300 889.054 -25.1621 -37.1124 -25.1621 395.569 43.4932 -39.0356 44.0339 -1329.85 GPRESSAVG: 3233300 898.814 -28.7928 -45.7951 -16.6746 402.245 44.1161 -36.8394 46.52 -1328.94 ENERGY: 3233300 6423.0042 12217.6601 5003.7338 245.5977 -113545.6725 1225.6648 0.9807 0.0000 35462.1812 -52966.8500 310.6976 -88429.0312 -52768.9743 309.6458 -12378.0787 -232.4870 456738.4967 -15.0746 -9.2951 SMD 3233400 -21.927 -7.32951 -25.5595 0 0 -97.0256 PRESSURE: 3233400 -10605.6 28.9033 -167.981 28.9033 -11342.5 -35.1181 -169.977 -29.2877 -13491.8 GPRESSURE: 3233400 853.187 -125.866 -37.1239 -24.8247 597.114 64.7498 30.1258 -48.8702 -1284.62 PRESSAVG: 3233400 846.914 -4.47137 15.4894 -4.47137 502.845 39.755 8.90467 41.5675 -1362.86 GPRESSAVG: 3233400 839.359 -12.8162 20.4702 -14.1845 505.066 41.6399 -0.677375 45.9949 -1361.62 ENERGY: 3233400 6414.4970 12381.7886 5068.3149 248.7326 -113422.8118 1168.1379 1.7632 0.0000 35231.6521 -52907.9255 308.6778 -88139.5776 -52716.8960 309.1362 -11813.2832 55.2256 458117.5752 -4.3655 -5.7306 SMD 3233500 -21.9125 -7.65915 -25.8566 0 0 -76.4543 PRESSURE: 3233500 -11299.6 -76.7406 295.439 -76.7406 -12046.8 -348.758 305.405 -351.65 -13477 GPRESSURE: 3233500 464.386 -79.5133 184.892 -146.236 146.439 -180.304 291.299 -188.482 -1305.45 PRESSAVG: 3233500 851.811 -74.1274 -33.6705 -74.1274 353.868 69.3778 -28.896 70.2215 -1230.07 GPRESSAVG: 3233500 850.403 -64.1952 -33.9758 -76.9489 363.166 70.381 -16.6238 79.0401 -1232.01 ENERGY: 3233500 6433.3034 12391.6353 5026.9247 250.3287 -113704.9821 1351.2497 2.3270 0.0000 35389.1228 -52860.0906 310.0575 -88249.2133 -52672.1958 310.3147 -12274.4955 -231.5429 457422.5377 -8.1292 -6.1468 SMD 3233600 -22.0423 -7.46863 -25.6394 0 0 -91.6165 PRESSURE: 3233600 -11879.7 75.0965 -52.4324 75.0965 -11948.7 405.762 -47.5056 396.694 -14175.3 GPRESSURE: 3233600 448.915 45.2706 44.5047 -88.9363 205.142 227.619 -95.1441 141.29 -1822.75 PRESSAVG: 3233600 745.141 -112.262 -80.3361 -112.262 416.075 106.538 -74.263 100.526 -1268.31 GPRESSAVG: 3233600 749.143 -109.747 -74.5334 -111.53 407.177 109.723 -77.664 92.6519 -1262.42 ENERGY: 3233600 6458.2227 12373.0718 5013.6420 236.3024 -113348.4708 1079.1357 1.3954 0.0000 35277.3199 -52909.3810 309.0779 -88186.7009 -52712.3925 309.7982 -12667.8922 -389.5635 458282.2766 -35.6973 -35.3660 SMD 3233700 -21.8402 -7.47907 -25.5952 0 0 -94.7557 PRESSURE: 3233700 -11178 173.397 -245.649 173.397 -12519 125.769 -236.071 128.683 -13478.8 GPRESSURE: 3233700 743.586 -83.1423 -39.9635 -29.9324 75.934 -52.4044 -70.1349 -64.9663 -1301.99 PRESSAVG: 3233700 812.351 -41.7763 -80.9296 -41.7763 330.888 9.23877 -73.037 5.66462 -1192.44 GPRESSAVG: 3233700 818.549 -33.0059 -83.8642 -35.7011 329.955 1.02196 -65.8158 19.1607 -1201.92 ENERGY: 3233700 6430.4037 12355.1373 5008.5229 231.8281 -113370.2061 1059.2155 2.7992 0.0000 35337.5929 -52944.7066 309.6060 -88282.2995 -52762.7197 309.7465 -12391.9324 -160.8238 457644.8855 -16.3993 -17.8063 SMD 3233800 -21.5264 -7.53695 -25.2373 0 0 -119.692 PRESSURE: 3233800 -11623.2 -77.6957 -421.212 -77.6957 -12177.1 202.593 -398.422 202.807 -14153.8 GPRESSURE: 3233800 538.649 -426.216 -257.457 -142.688 -103.099 106.628 -144.981 51.3351 -1850.28 PRESSAVG: 3233800 869.025 -56.608 -168.568 -56.608 372.62 172.624 -151.992 172.328 -1300.74 GPRESSAVG: 3233800 864.994 -58.1159 -177.747 -53.8869 370.509 182.442 -163.074 159.41 -1295.14 ENERGY: 3233800 6510.8636 12398.0445 4984.2896 250.3869 -113382.8118 1069.7556 1.7496 0.0000 35302.6378 -52865.0843 309.2998 -88167.7221 -52683.9208 309.8810 -12651.3754 -471.5779 456885.1770 -19.6973 -19.8788 SMD 3233900 -21.2018 -6.80986 -25.2078 0 0 -121.811 PRESSURE: 3233900 -11271.8 -538.886 -433.954 -538.886 -12016.4 -16.3558 -419.605 -13.0305 -13660 GPRESSURE: 3233900 987.452 -416.982 -342.689 -388.592 149.726 70.0246 -248.749 58.3047 -1458.77 PRESSAVG: 3233900 899.866 -76.1421 -68.7759 -76.1421 385.889 114.295 -48.7198 118.176 -1257.01 GPRESSAVG: 3233900 900.415 -82.6697 -70.8653 -69.5864 385.77 112.07 -41.5268 126.449 -1263.69 ENERGY: 3233900 6488.8790 12356.0669 5001.0610 263.6378 -113413.1988 1078.6952 1.6995 0.0000 35390.6690 -52832.4903 310.0710 -88223.1593 -52648.8623 310.9009 -12316.0714 -107.1960 456072.5952 9.5818 7.4976 SMD 3234000 -20.7935 -6.81936 -25.404 0 0 -108.251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3234000 -11026.4 -498.441 -236.675 -498.441 -12228.7 54.6695 -234.879 61.9826 -14061.6 GPRESSURE: 3234000 1072.64 -522.122 -145.184 -199.987 29.256 87.2946 -97.8998 117.851 -1606.08 PRESSAVG: 3234000 960.511 -102.321 -126.54 -102.321 445.807 132.665 -119.558 138.626 -1367.04 GPRESSAVG: 3234000 954.185 -105.861 -116.95 -103.235 443.138 126.987 -122.13 137.83 -1351.72 TIMING: 3234000 CPU: 75248.1, 0.023253/step Wall: 75248.1, 0.023253/step, 17.866 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3234000 6481.2055 12255.9998 5032.6746 246.7959 -113335.7526 1015.0866 1.1783 0.0000 35449.2467 -52853.5652 310.5843 -88302.8119 -52668.7536 310.4685 -12438.8764 -168.0583 455652.8912 13.0935 15.2014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3234000 WRITING COORDINATES TO DCD FILE AT STEP 3234000 WRITING COORDINATES TO RESTART FILE AT STEP 3234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3234000 FINISHED WRITING RESTART VELOCITIES SMD 3234100 -20.4564 -6.75521 -25.2451 0 0 -119.36 PRESSURE: 3234100 -11329.8 -191.077 -166.352 -191.077 -11650.9 36.0786 -161.475 39.2355 -13638.7 GPRESSURE: 3234100 726.939 -18.0765 63.1528 27.5483 552.854 268.711 67.1324 195.365 -1303.57 PRESSAVG: 3234100 926.205 -73.6836 -66.5736 -73.6836 300.143 -71.4192 -63.164 -65.2011 -1285.63 GPRESSAVG: 3234100 932.445 -69.0545 -60.6958 -94.02 304.589 -59.681 -72.6961 -66.795 -1296.54 ENERGY: 3234100 6514.2645 12314.6013 5046.1287 248.0644 -113278.4329 993.9986 0.8585 0.0000 35281.8459 -52878.6709 309.1176 -88160.5168 -52693.0368 310.0399 -12206.4653 -7.9258 455296.3878 -19.7596 -19.8346 SMD 3234200 -20.3046 -6.31533 -25.0449 0 0 -133.338 PRESSURE: 3234200 -11294.6 -346.715 -370.827 -346.715 -11759.8 -3.08087 -369.151 2.27347 -13144 GPRESSURE: 3234200 703.017 -299.451 -350.149 -84.2719 616.812 113.528 -123.258 55.7719 -1030.86 PRESSAVG: 3234200 868.384 -43.662 -39.5547 -43.662 533.897 -21.8707 -37.8976 -18.1775 -1355.03 GPRESSAVG: 3234200 861.305 -47.2976 -46.6108 -35.4285 536.566 -28.2369 -30.9579 -20.7163 -1354.08 ENERGY: 3234200 6517.0931 12256.8615 4979.7366 239.9227 -113343.4966 1245.4167 1.4337 0.0000 35252.3292 -52850.7031 308.8590 -88103.0323 -52656.4648 309.4086 -12066.1326 96.3231 455579.7198 15.7513 14.5952 SMD 3234300 -20.4535 -6.01939 -25.0938 0 0 -130.01 PRESSURE: 3234300 -11248 -130.998 -470.962 -130.998 -11999.4 500.825 -452.114 507.491 -13508.1 GPRESSURE: 3234300 652.673 -185.661 -290.785 -324.38 159.348 342.569 -259.118 165.831 -1513.39 PRESSAVG: 3234300 856.88 -65.8763 -140.944 -65.8763 422.254 124.253 -131.347 130.05 -1268.46 GPRESSAVG: 3234300 869.618 -71.715 -137.18 -63.7382 414.248 116.711 -122.656 122.42 -1259.65 ENERGY: 3234300 6406.8472 12240.6623 5049.6285 245.5289 -113099.1618 1033.6577 0.7295 0.0000 35256.9404 -52865.1672 308.8994 -88122.1076 -52679.1609 309.4517 -12251.8600 -233.7899 456400.1991 3.5569 8.0722 SMD 3234400 -20.4705 -6.12463 -24.7939 0 0 -150.915 PRESSURE: 3234400 -11217.5 -271.085 46.8881 -271.085 -11856.5 204.563 56.1478 203.662 -12573.1 GPRESSURE: 3234400 1025.18 -167.07 99.5693 -206.934 687.009 190.3 9.80329 97.1734 -618.467 PRESSAVG: 3234400 856.691 -49.4061 -68.3664 -49.4061 326.618 60.863 -54.9066 64.5916 -1183.24 GPRESSAVG: 3234400 852.82 -42.19 -61.6503 -54.1019 329.633 73.6228 -59.3666 58.4118 -1189.23 ENERGY: 3234400 6543.4826 12230.5736 4995.6989 221.8684 -113548.0419 1347.2044 0.1640 0.0000 35396.5794 -52812.4707 310.1228 -88209.0501 -52636.0084 309.6665 -11882.3495 364.5734 455148.5159 0.0236 -2.2577 SMD 3234500 -20.7476 -6.16319 -24.8913 0 0 -144.216 PRESSURE: 3234500 -11526.5 -86.2353 286.324 -86.2353 -11661.4 -116.522 295.776 -107.917 -13098.8 GPRESSURE: 3234500 633.361 -53.1649 117.135 -201.032 485.629 -99.7368 201.255 -58.2207 -1235.59 PRESSAVG: 3234500 833.083 -70.7214 42.6875 -70.7214 374.142 91.7305 49.8559 94.1785 -1249.34 GPRESSAVG: 3234500 827.672 -72.1176 38.3064 -63.4776 374.254 79.7131 33.4382 102.099 -1250.65 ENERGY: 3234500 6564.2778 12289.4111 5006.4425 231.7811 -113122.4454 1154.0552 1.1986 0.0000 35046.4572 -52828.8220 307.0553 -87875.2791 -52642.8884 310.1314 -12095.5612 -38.8654 455384.4446 -14.0385 -16.2400 SMD 3234600 -20.867 -6.05834 -24.767 0 0 -152.922 PRESSURE: 3234600 -11539.1 -124.46 -94.1427 -124.46 -12240.5 -26.4297 -88.0222 -19.4115 -13724.9 GPRESSURE: 3234600 698.069 -123.022 19.3044 56.0272 -115.842 111.856 32.7045 -14.6932 -1395.49 PRESSAVG: 3234600 850.393 -43.8863 -44.2476 -43.8863 508.951 -10.4414 -37.5078 -2.79632 -1340.5 GPRESSAVG: 3234600 854.195 -28.1872 -63.6776 -52.5408 510.45 -7.61267 -19.594 8.93085 -1336.94 ENERGY: 3234600 6405.2843 12378.8040 5033.6725 259.6413 -113430.3127 1088.8815 2.0036 0.0000 35515.4866 -52746.5388 311.1646 -88262.0255 -52554.2083 310.1266 -12501.5157 -271.0880 453793.0715 6.2809 9.2335 SMD 3234700 -20.7715 -6.33538 -24.5735 0 0 -166.434 PRESSURE: 3234700 -10985.1 -215.896 -282.515 -215.896 -11364.8 39.7805 -273.119 45.3855 -13256.6 GPRESSURE: 3234700 1140.59 87.4765 -64.7112 -29.9853 667.363 -38.7433 -93.7295 -137.257 -980.65 PRESSAVG: 3234700 783.052 -26.0305 1.50216 -26.0305 425.305 124.983 5.23892 129.924 -1220.5 GPRESSAVG: 3234700 780.175 -45.8284 12.2187 -20.8359 421.124 131.027 1.86214 114.894 -1220.91 ENERGY: 3234700 6402.5503 12414.7572 5010.0395 240.9705 -113512.4002 1325.5261 2.4134 0.0000 35443.4030 -52672.7402 310.5331 -88116.1432 -52482.4598 310.4158 -11868.8694 275.7688 454320.4599 -4.0479 -6.5375 SMD 3234800 -20.9835 -6.43972 -24.8512 0 0 -147.211 PRESSURE: 3234800 -11652.8 190.412 126.807 190.412 -12023.8 38.1952 154.248 43.1251 -14325.5 GPRESSURE: 3234800 205.336 315.45 329.664 312.737 5.85536 79.8002 75.9374 -80.1246 -1837.86 PRESSAVG: 3234800 877.423 24.1964 -33.6253 24.1964 541.026 119.217 -11.1163 124.554 -1341.03 GPRESSAVG: 3234800 876.765 16.9173 -34.6224 20.6195 540.712 122.718 -11.7824 128.787 -1349.47 ENERGY: 3234800 6540.3941 12326.8348 4993.0374 255.3318 -113080.6647 891.6180 1.8966 0.0000 35276.4313 -52795.1206 309.0702 -88071.5520 -52613.9938 310.5702 -12667.3701 -542.2237 456233.3221 25.8067 22.6690 SMD 3234900 -20.9682 -6.45986 -24.8907 0 0 -144.537 PRESSURE: 3234900 -10979.3 70.2704 -245.43 70.2704 -11697.6 -127.199 -233.038 -132.943 -13485.8 GPRESSURE: 3234900 1109.94 252.153 -117.138 151.111 690.913 -74.6544 -84.5531 21.3628 -1238.79 PRESSAVG: 3234900 848.513 6.05572 52.6037 6.05572 470.482 42.6456 71.3012 41.3226 -1259.36 GPRESSAVG: 3234900 847.728 23.9851 50.0482 16.0065 482.712 33.0539 56.3857 49.97 -1248.39 ENERGY: 3234900 6438.2990 12315.2664 5025.3367 238.5022 -113431.6245 1322.4962 0.7072 0.0000 35258.7393 -52832.2774 308.9151 -88091.0167 -52642.5979 310.2943 -12054.2237 187.3546 454587.4976 19.8777 27.3511 SMD 3235000 -21.5447 -6.41753 -24.5513 0 0 -168.187 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3235000 -11329.3 344.794 155.191 344.794 -11725.8 -69.4221 171.337 -72.9041 -13960.6 GPRESSURE: 3235000 830.295 248.471 96.8582 305.92 442.654 96.5219 150.415 -73.4701 -1625.05 PRESSAVG: 3235000 786.315 110.119 94.5551 110.119 474.339 -0.153477 107.724 -5.26349 -1282.12 GPRESSAVG: 3235000 788.883 106.925 97.6087 99.9543 469.12 3.12917 108.109 1.55785 -1286.88 TIMING: 3235000 CPU: 75271.4, 0.0232341/step Wall: 75271.4, 0.0232341/step, 17.8451 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3235000 6400.3815 12432.9339 5026.7480 254.3292 -113433.1173 1168.2737 0.4004 0.0000 35241.0330 -52909.0176 308.7600 -88150.0505 -52715.9951 309.4358 -12338.5944 -117.3666 455699.6203 -7.1538 -9.6244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3235000 WRITING COORDINATES TO DCD FILE AT STEP 3235000 WRITING COORDINATES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART VELOCITIES SMD 3235100 -21.6043 -6.77319 -25.0178 0 0 -135.846 PRESSURE: 3235100 -11719.5 274.886 21.24 274.886 -11838.5 -245.523 36.8176 -258.353 -13619.7 GPRESSURE: 3235100 689.173 141.141 -154.848 288.738 543.399 -128.483 3.92816 32.6723 -1256.45 PRESSAVG: 3235100 916.026 -15.2796 61.5926 -15.2796 433.886 143.491 75.8768 132.968 -1279.53 GPRESSAVG: 3235100 911.015 -7.01931 61.1836 -13.8602 423.062 148.484 85.8717 121.679 -1282.11 ENERGY: 3235100 6388.7852 12353.6912 5000.7674 246.6040 -113294.3682 1073.8213 1.4002 0.0000 35315.1053 -52914.1937 309.4090 -88229.2990 -52723.9916 309.9374 -12392.5451 -7.9599 455475.8047 23.4616 17.3221 SMD 3235200 -21.4438 -6.8241 -24.6937 0 0 -158.434 PRESSURE: 3235200 -11192.6 65.4235 393.835 65.4235 -11491.4 229.1 407.681 219.8 -13410.3 GPRESSURE: 3235200 581.823 62.7346 190.948 220.923 400.093 290 277.588 294.971 -1279.48 PRESSAVG: 3235200 800.283 -14.0239 197.604 -14.0239 389.043 81.1198 213.524 71.6945 -1276.17 GPRESSAVG: 3235200 802.361 -20.1431 194.837 -12.236 393.409 71.5739 211.446 76.9559 -1280.51 ENERGY: 3235200 6400.3709 12486.7319 4941.3933 249.3739 -113379.4912 1096.4296 0.6189 0.0000 35207.5063 -52997.0665 308.4663 -88204.5728 -52818.4767 309.2903 -12031.4534 -99.1877 455716.3273 -28.9475 -28.2468 SMD 3235300 -21.0114 -6.51944 -24.6461 0 0 -161.811 PRESSURE: 3235300 -11430.6 -193.33 328.641 -193.33 -11385.6 340.493 332.644 336.984 -13367.3 GPRESSURE: 3235300 570.675 -65.4933 5.70458 78.1356 356.245 176.05 279.728 150.455 -1294.8 PRESSAVG: 3235300 763.129 -11.8771 18.8128 -11.8771 458.949 80.4559 27.0153 72.7846 -1158.05 GPRESSAVG: 3235300 760.715 -14.6658 21.3197 -10.2835 461.302 88.9658 23.2572 71.1884 -1154.12 ENERGY: 3235300 6445.3905 12240.7809 4967.1429 242.5858 -113298.9858 1039.0371 0.3024 0.0000 35321.0563 -53042.6898 309.4611 -88363.7461 -52850.7649 309.6508 -12061.1700 -122.6256 455745.1795 21.3425 22.6333 SMD 3235400 -20.3986 -6.45856 -24.8256 0 0 -149.408 PRESSURE: 3235400 -11158.2 -227.465 154.459 -227.465 -11789 389.573 150.605 380.06 -12991.5 GPRESSURE: 3235400 817.965 -178.919 51.2262 -82.53 378.113 320.324 209.216 259.103 -1062.21 PRESSAVG: 3235400 785.682 -101.125 126.456 -101.125 495.414 96.8437 126.427 91.4923 -1290.83 GPRESSAVG: 3235400 788.778 -112.064 124.357 -103.499 504.269 81.5375 141.272 94.4361 -1290.41 ENERGY: 3235400 6443.3989 12380.1669 5014.9095 245.8514 -113776.3465 1365.9206 0.6841 0.0000 35286.9843 -53038.4308 309.1626 -88325.4151 -52852.9001 309.8400 -11979.5648 44.6220 455071.6824 -3.2451 0.8792 SMD 3235500 -20.6747 -6.10315 -25.3174 0 0 -115.307 PRESSURE: 3235500 -11198.6 67.2401 -292.042 67.2401 -11912.6 -144.169 -301.253 -151.96 -12767.9 GPRESSURE: 3235500 1057.64 318.135 -156.017 61.5706 233.092 -124.402 -26.8975 -125.477 -955.433 PRESSAVG: 3235500 848.733 -4.46286 99.6436 -4.46286 354.076 99.5259 92.1061 96.0104 -1268.07 GPRESSAVG: 3235500 857.481 4.02506 106.596 -4.2904 349.235 115.315 87.5253 86.6703 -1264.68 ENERGY: 3235500 6443.5671 12355.3575 5024.8278 258.4895 -113264.5794 1183.5074 1.2377 0.0000 34908.3869 -53089.2055 305.8456 -87997.5924 -52903.0224 308.6079 -11959.6965 111.7661 455514.0489 -21.7526 -19.3201 SMD 3235600 -20.7536 -6.01306 -25.3049 0 0 -116.243 PRESSURE: 3235600 -11852.2 -301.483 -84.2182 -301.483 -12328.2 128.223 -88.6036 122.37 -13834.5 GPRESSURE: 3235600 439.045 -297.477 164.891 -99.6345 189.263 -95.6474 -143.896 -57.9493 -1947.94 PRESSAVG: 3235600 793.652 -54.3907 17.5858 -54.3907 418.335 173.989 10.1729 164.919 -1160.94 GPRESSAVG: 3235600 792.901 -60.5463 18.8274 -46.5965 420.314 160.571 16.2304 173.683 -1164.99 ENERGY: 3235600 6443.0572 12283.9499 5009.6185 266.0069 -113188.5001 1119.8843 0.7056 0.0000 35010.4615 -53054.8162 306.7399 -88065.2777 -52868.6740 308.4466 -12671.6353 -439.8763 456183.7793 17.0172 16.0759 SMD 3235700 -21.3463 -5.77267 -24.6148 0 0 -164.262 PRESSURE: 3235700 -10998.6 -208.156 186.064 -208.156 -11706.9 411.581 184.871 406.066 -12757.9 GPRESSURE: 3235700 1503.33 -151.772 157.559 -32.78 800.677 381.137 174.504 371.192 -620.779 PRESSAVG: 3235700 792.37 11.3078 89.5788 11.3078 374.982 223.689 88.9228 217.787 -1260.13 GPRESSAVG: 3235700 791.204 15.3849 87.3107 -3.41585 371.979 234.208 81.7486 211.234 -1260.82 ENERGY: 3235700 6364.5050 12320.9664 5034.4134 258.9699 -113675.6832 1335.3493 0.7049 0.0000 35255.9253 -53104.8489 308.8905 -88360.7742 -52915.9511 309.0267 -11821.1187 561.0768 454704.8695 -30.9258 -32.5449 SMD 3235800 -21.001 -6.08604 -24.9128 0 0 -143.624 PRESSURE: 3235800 -11852 172.549 -37.1826 172.549 -11936.2 417.452 -46.9382 405.858 -13351.8 GPRESSURE: 3235800 399.064 302.093 -58.6295 258.645 321.27 304.934 -143.691 220.001 -1399.65 PRESSAVG: 3235800 760.684 -13.9952 70.6776 -13.9952 543.366 255.21 64.8153 246.733 -1302.2 GPRESSAVG: 3235800 761.338 -0.2837 70.4133 -11.5185 533.923 250.602 65.2817 241.133 -1305.73 ENERGY: 3235800 6423.7745 12399.6168 5047.6915 251.9037 -113287.6748 1063.9471 1.0170 0.0000 35086.0803 -53013.6441 307.4024 -88099.7243 -52826.0649 309.4248 -12380.0129 -226.4383 455496.7555 0.6177 -3.4891 SMD 3235900 -20.2898 -6.26841 -25.4689 0 0 -105.062 PRESSURE: 3235900 -11643.9 -634.161 50.7438 -634.161 -11511.3 392.645 41.0075 391.753 -14283.7 GPRESSURE: 3235900 410.707 -447.826 0.629187 -378.181 480.452 239.969 170.651 195.55 -1854.05 PRESSAVG: 3235900 780.316 55.1761 11.6809 55.1761 506.625 199.492 -0.334787 194.931 -1188.14 GPRESSAVG: 3235900 777.267 40.499 11.4821 59.6333 511.984 200.19 -9.04918 196.29 -1180.27 ENERGY: 3235900 6567.6184 12223.0432 5008.1536 262.9409 -113509.4165 1134.3051 1.4470 0.0000 35236.3426 -53075.5658 308.7189 -88311.9083 -52891.0338 309.0040 -12479.6239 -320.9651 456209.4805 32.9333 36.3275 SMD 3236000 -20.5145 -6.33856 -25.5635 0 0 -98.5585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3236000 -10854.7 178.999 165.547 178.999 -11377.6 650.273 141.665 649.939 -13248.6 GPRESSURE: 3236000 1379.5 174.648 328.19 -0.57874 932.615 497.281 171.85 100.365 -1053 PRESSAVG: 3236000 743.076 -30.9338 34.0664 -30.9338 562.517 235.63 20.6566 234.662 -1319.76 GPRESSAVG: 3236000 742.525 -26.8411 30.5017 -25.2132 562.438 238.627 36.8379 236.194 -1319.54 TIMING: 3236000 CPU: 75294.6, 0.0232741/step Wall: 75294.6, 0.0232741/step, 17.8694 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3236000 6413.8475 12165.3498 5035.1188 258.5551 -113646.8171 1436.6821 1.7903 0.0000 35297.8971 -53037.5765 309.2582 -88335.4736 -52849.3499 309.2844 -11826.9852 419.7034 454183.3098 -4.7207 -4.8581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3236000 WRITING COORDINATES TO DCD FILE AT STEP 3236000 WRITING COORDINATES TO RESTART FILE AT STEP 3236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3236000 FINISHED WRITING RESTART VELOCITIES SMD 3236100 -20.9696 -6.58735 -24.916 0 0 -143.61 PRESSURE: 3236100 -11135 -209.114 -66.988 -209.114 -10959.3 136.039 -81.0961 141.983 -13417.2 GPRESSURE: 3236100 962.559 -130.601 -141.57 -207.479 777.85 34.1611 -145.724 69.9271 -1129.82 PRESSAVG: 3236100 703.919 43.6224 68.3046 43.6224 497.137 136.634 43.6877 136.822 -1237.25 GPRESSAVG: 3236100 703.766 46.7951 76.2203 34.441 497.585 136.882 30.4387 141.128 -1234.3 ENERGY: 3236100 6416.1648 12355.3140 5018.5641 240.8147 -113349.8836 1083.2946 2.2915 0.0000 35271.6209 -52961.8189 309.0280 -88233.4398 -52776.7693 310.0376 -11837.1824 203.5298 455503.0924 -12.0637 -10.9819 SMD 3236200 -21.5098 -6.7698 -24.945 0 0 -141.666 PRESSURE: 3236200 -11586.4 311.091 211.495 311.091 -11226.2 336.928 204.517 331.586 -13379.8 GPRESSURE: 3236200 536.877 222.201 -22.586 84.4194 796.247 195.251 -51.6359 146.059 -1390.96 PRESSAVG: 3236200 736.746 15.4864 -104.089 15.4864 484.755 160.651 -114.567 159.972 -1172.97 GPRESSAVG: 3236200 739.63 12.4734 -113.159 21.1853 494.845 157.017 -107.289 168.356 -1175.82 ENERGY: 3236200 6475.2596 12209.9463 5072.0443 265.3108 -113368.5991 1209.0814 1.7605 0.0000 35114.3390 -53020.8572 307.6500 -88135.1963 -52836.6286 308.6991 -12064.1498 -19.2801 455921.9912 16.1753 19.5508 LDB: ============= START OF LOAD BALANCING ============== 75343.7 LDB: ============== END OF LOAD BALANCING =============== 75343.7 SMD 3236300 -21.3889 -7.08008 -25.3874 0 0 -110.998 PRESSURE: 3236300 -11914.2 44.2119 101.321 44.2119 -11970.1 353.782 102.582 339.856 -14000.7 GPRESSURE: 3236300 452.686 61.0825 -37.0001 -216.757 267.629 234.837 -98.9819 67.9879 -1778.23 PRESSAVG: 3236300 682.309 -24.7291 32.362 -24.7291 585.499 174.193 27.706 166.086 -1343.04 GPRESSAVG: 3236300 682.856 -30.0843 27.7661 -24.9607 582.349 177.088 26.2192 162.936 -1335.4 ENERGY: 3236300 6476.3632 12330.4332 5029.8774 240.1804 -113659.9301 1297.4390 1.8139 0.0000 35273.9803 -53009.8428 309.0487 -88283.8230 -52823.1240 308.6881 -12628.3441 -352.6378 456058.9604 -25.0776 -23.3977 LDB: ============= START OF LOAD BALANCING ============== 75346 LDB: TIME 75346 LOAD: AVG 1.53983 MAX 1.57995 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25596 LDB: TIME 75346 LOAD: AVG 1.53983 MAX 1.57995 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25596 LDB: ============== END OF LOAD BALANCING =============== 75346 SMD 3236400 -21.2425 -7.12367 -25.3856 0 0 -111.195 PRESSURE: 3236400 -11682 -178.046 -34.2192 -178.046 -12381.5 128.094 -31.6532 112.706 -13072.7 GPRESSURE: 3236400 1089.74 35.5959 -63.7984 218.191 395.349 35.9583 -119.847 49.1472 -651.685 PRESSAVG: 3236400 790.253 17.897 21.6482 17.897 349.906 63.4665 27.8251 48.6107 -1176.54 GPRESSAVG: 3236400 791.153 20.3316 23.6522 21.6082 356.548 68.83 29.613 40.9128 -1190.28 ENERGY: 3236400 6442.6010 12284.2479 5040.8959 254.2005 -113877.1745 1553.9349 0.9978 0.0000 35238.0033 -53062.2933 308.7335 -88300.2966 -52878.8193 308.6612 -12378.7295 277.8020 455615.3212 -12.1277 -14.1939 SMD 3236500 -21.368 -7.40466 -25.7446 0 0 -86.3241 PRESSURE: 3236500 -11586.2 -72.8133 224.211 -72.8133 -12306.7 -113.647 227.211 -123.403 -13959.5 GPRESSURE: 3236500 654.559 168.689 97.4874 97.2969 2.72099 -82.0144 -76.2817 -106.297 -1521.04 PRESSAVG: 3236500 759.801 -116.975 60.1185 -116.975 427.6 132.921 61.5677 118.132 -1097.33 GPRESSAVG: 3236500 751.498 -109.522 73.6549 -125.711 414.136 125.858 61.3795 128.313 -1099.12 ENERGY: 3236500 6467.8082 12320.5446 5049.0005 237.4180 -113640.8528 1310.7500 0.4391 0.0000 35208.6660 -53046.2263 308.4764 -88254.8923 -52858.3101 308.7462 -12617.4648 -287.9188 456986.6245 30.0241 22.1708 SMD 3236600 -21.7253 -7.6991 -25.2159 0 0 -123.123 PRESSURE: 3236600 -11035.8 -391.18 -32.3564 -391.18 -11673.7 184.42 -34.4645 176.327 -13214.3 GPRESSURE: 3236600 1021.65 -118.302 62.2379 -172.024 393.604 -30.8525 -159.958 58.4501 -1002.88 PRESSAVG: 3236600 896.986 79.9135 -30.2732 79.9135 366.501 184.839 -29.8589 176.82 -1336.24 GPRESSAVG: 3236600 896.104 79.9121 -29.8086 86.6648 366.078 181.781 -31.6657 167.899 -1330.38 ENERGY: 3236600 6283.5391 12157.5354 5044.4920 263.9486 -113531.4667 1446.3459 0.8939 0.0000 35274.5250 -53060.1868 309.0534 -88334.7118 -52870.3738 309.0271 -11974.5921 137.4565 456042.6818 -24.2516 -22.7331 SMD 3236700 -21.7396 -7.90071 -25.6327 0 0 -94.2327 PRESSURE: 3236700 -11098.3 -233.559 -376.586 -233.559 -11776.3 290.889 -360.579 269.927 -13436.6 GPRESSURE: 3236700 725.605 -31.2909 -203.136 -150.695 507.668 227.204 -376.714 116.214 -1375.62 PRESSAVG: 3236700 908.588 -6.35584 141.284 -6.35584 335.223 156.98 148.561 141.851 -1208.88 GPRESSAVG: 3236700 906.066 -6.38614 132.523 -10.9334 345.533 154.73 154.709 140.599 -1212.1 ENERGY: 3236700 6440.4527 12299.4643 5052.7625 251.6685 -113523.0161 1319.3899 1.9502 0.0000 35172.9493 -52984.3787 308.1635 -88157.3280 -52798.1618 309.2284 -12103.7557 -47.4485 455436.0671 11.6435 13.1670 SMD 3236800 -21.8613 -7.58947 -25.4066 0 0 -110.016 PRESSURE: 3236800 -11007 -52.3054 -332.981 -52.3054 -11550 279.595 -312.61 265.682 -12891 GPRESSURE: 3236800 1131.11 157.525 -125.196 104.227 600.977 248.344 -233.585 299.416 -939.205 PRESSAVG: 3236800 831.035 85.8935 20.5437 85.8935 301.343 198.474 40.1553 182.646 -1216.69 GPRESSAVG: 3236800 846.589 79.0733 30.937 87.3271 300.531 201.203 35.2444 186.667 -1217.39 ENERGY: 3236800 6383.3565 12271.8060 5063.1393 225.9148 -113414.0387 1288.6769 1.1447 0.0000 35224.5577 -52955.4428 308.6157 -88180.0005 -52767.6416 308.3675 -11816.0192 264.2935 455864.8060 -28.1048 -23.4217 SMD 3236900 -21.5923 -7.64608 -25.5326 0 0 -101.33 PRESSURE: 3236900 -11763 -103.215 137.761 -103.215 -11982.1 469.486 147.22 460.514 -13864.2 GPRESSURE: 3236900 342.198 58.0974 51.3286 -175.715 351.107 303.401 -101.122 346.584 -1906.6 PRESSAVG: 3236900 808.687 97.9125 40.011 97.9125 446.646 223.374 56.2009 212.778 -1232.37 GPRESSAVG: 3236900 816.736 99.4884 29.2376 101.283 447.199 223.532 51.595 207.767 -1235.26 ENERGY: 3236900 6363.5251 12275.7138 5050.0069 242.2407 -113086.0265 1074.2183 1.5489 0.0000 35103.0815 -52975.6913 307.5514 -88078.7728 -52790.2342 308.7024 -12536.4440 -404.4330 456649.7209 7.6560 9.5585 SMD 3237000 -21.5456 -7.48512 -25.5318 0 0 -101.453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3237000 -12302 455.532 515.943 455.532 -12495.2 384.645 528.773 377.625 -13804.3 GPRESSURE: 3237000 377.158 398.837 420.742 242.618 -16.4947 235.609 161.672 329.614 -1259.28 PRESSAVG: 3237000 795.133 98.0304 108.794 98.0304 415.018 197.646 119.648 189.381 -1162.82 GPRESSAVG: 3237000 785.848 96.2745 113.966 99.7916 407.131 205.075 111.435 187.041 -1153.07 TIMING: 3237000 CPU: 75318, 0.0233694/step Wall: 75318, 0.0233694/step, 17.936 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3237000 6404.3525 12314.2901 5046.5656 264.1342 -113347.3328 1099.5896 1.0648 0.0000 35368.2886 -52849.0474 309.8749 -88217.3360 -52663.9267 309.8027 -12867.1353 -299.5399 455395.4249 15.7782 13.3015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3237000 WRITING COORDINATES TO DCD FILE AT STEP 3237000 WRITING COORDINATES TO RESTART FILE AT STEP 3237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3237000 FINISHED WRITING RESTART VELOCITIES SMD 3237100 -21.1217 -7.47348 -25.4814 0 0 -105.025 PRESSURE: 3237100 -11534 96.3629 407.842 96.3629 -11946.1 244.1 429.795 234.773 -12928.4 GPRESSURE: 3237100 1064.9 -57.0941 79.3005 -45.5615 556.184 34.1981 74.7239 106.407 -551.732 PRESSAVG: 3237100 861.591 -31.5706 139.083 -31.5706 397.407 126.822 158.782 119.498 -1309.93 GPRESSAVG: 3237100 862.913 -26.4284 137.218 -37.4691 399.693 126.552 152.647 126.954 -1313.76 ENERGY: 3237100 6443.7845 12228.1536 5063.3115 258.7460 -113315.4850 1176.9378 1.0838 0.0000 35270.2321 -52873.2355 309.0158 -88143.4677 -52687.8796 310.3185 -12136.1689 356.4507 454527.9301 -16.9777 -17.0507 SMD 3237200 -21.3073 -7.62552 -25.592 0 0 -97.4078 PRESSURE: 3237200 -12001.2 140.838 -5.52483 140.838 -12265.6 385.841 12.2627 377.993 -13761.7 GPRESSURE: 3237200 576.33 -53.0854 -84.1145 -165.806 35.8457 208.615 -146.344 40.3142 -1690.7 PRESSAVG: 3237200 833.324 27.8807 110.093 27.8807 384.054 199.242 131.367 193.831 -1266.6 GPRESSAVG: 3237200 825.708 22.3654 112.666 21.0659 383.12 189.837 140.524 198.245 -1272.39 ENERGY: 3237200 6450.5344 12259.7938 5084.2815 257.8801 -113426.0728 1113.4825 0.8826 0.0000 35288.1011 -52971.1169 309.1724 -88259.2179 -52785.3061 309.5250 -12676.1309 -359.5093 455300.5034 -16.4077 -21.1870 SMD 3237300 -21.517 -7.48997 -25.5242 0 0 -102.186 PRESSURE: 3237300 -11599.3 191.197 -73.101 191.197 -11063.2 353.416 -77.3709 341.562 -13501 GPRESSURE: 3237300 698.611 111.629 -32.3155 88.3991 1075.77 367.298 -98.7377 392.466 -1166.63 PRESSAVG: 3237300 775.965 66.5161 20.0238 66.5161 410.74 195.541 28.5451 186.45 -1227.53 GPRESSAVG: 3237300 777.205 63.2643 23.8907 77.9711 408.417 195.489 44.1717 186.124 -1224.22 ENERGY: 3237300 6354.2917 12195.9908 5052.0108 236.1089 -113605.8372 1446.9338 0.4394 0.0000 35261.7687 -53058.2932 308.9417 -88320.0619 -52871.0273 309.6971 -12054.5105 202.5841 454998.4286 -13.6085 -12.8673 SMD 3237400 -21.8044 -7.43459 -25.3207 0 0 -116.4 PRESSURE: 3237400 -11454.4 -11.4215 213.009 -11.4215 -12058.3 -205.362 214.462 -214.782 -13763 GPRESSURE: 3237400 442.857 -190.529 82.9572 -29.1908 -16.084 -171.983 135.644 -58.6513 -1985.11 PRESSAVG: 3237400 777.899 46.437 24.9299 46.437 537.772 135.269 21.2967 125.014 -1231.69 GPRESSAVG: 3237400 773.962 56.2082 13.9338 47.5732 540.183 144.023 9.01598 128.998 -1224.98 ENERGY: 3237400 6295.8706 12258.1229 5046.5377 252.3721 -113335.3949 1031.8976 0.6593 0.0000 35369.4323 -53080.5022 309.8850 -88449.9346 -52889.6152 309.2440 -12425.2435 -519.4454 456079.0781 27.9927 29.7219 SMD 3237500 -21.9931 -7.68089 -25.2307 0 0 -122.723 PRESSURE: 3237500 -11236.8 213.635 409.672 213.635 -12138 64.3512 419.21 56.6138 -12991.8 GPRESSURE: 3237500 839.944 -33.8987 368.704 32.9022 302.223 226.985 182.845 161.768 -1105.26 PRESSAVG: 3237500 895.078 63.9918 174.526 63.9918 313.673 195.513 179.943 185.908 -1223.51 GPRESSAVG: 3237500 901.104 59.1002 182.891 60.9244 317.689 192.756 171.923 174.773 -1226.02 ENERGY: 3237500 6256.8173 12266.7297 5069.6824 261.0681 -113502.7611 1211.8140 0.5596 0.0000 35342.9691 -53093.1208 309.6531 -88436.0899 -52903.0374 309.1952 -12122.1853 12.3017 455168.5102 -4.9185 -2.4083 SMD 3237600 -22.0129 -7.60791 -25.7204 0 0 -88.764 PRESSURE: 3237600 -11238.4 262.726 345.492 262.726 -12089.9 290.249 360.368 281.558 -12910 GPRESSURE: 3237600 1015.29 187.408 65.4697 265.522 584.941 253.119 225.519 330.326 -869.081 PRESSAVG: 3237600 746.285 74.7909 134.999 74.7909 283.472 131.078 148.304 126.127 -1164.37 GPRESSAVG: 3237600 750.113 70.6018 133.696 76.5323 291.543 136.409 159.059 130.873 -1172.82 ENERGY: 3237600 6416.3546 12172.9289 5017.0976 249.1303 -113552.9704 1350.5301 1.3586 0.0000 35258.4233 -53087.1469 308.9124 -88345.5703 -52901.0083 309.1877 -12079.4266 243.7182 455100.9664 -44.8709 -43.7216 SMD 3237700 -21.969 -7.84397 -25.1202 0 0 -130.537 PRESSURE: 3237700 -11271.9 275.164 120.889 275.164 -12701 162.683 129.75 154.496 -13419.1 GPRESSURE: 3237700 758.951 59.2144 95.2888 -119.012 49.1744 69.3585 10.5912 144.565 -1184.44 PRESSAVG: 3237700 837.441 81.5553 98.1685 81.5553 421.061 150.674 108.843 142.586 -1184.22 GPRESSAVG: 3237700 822.264 90.4202 96.7783 78.7127 420.744 145.311 115.669 150.067 -1180.04 ENERGY: 3237700 6388.1138 12215.0485 5033.2999 272.0251 -113414.7649 1164.3810 1.3834 0.0000 35356.3109 -52984.2023 309.7700 -88340.5132 -52800.0220 309.1276 -12463.9894 -125.4367 455651.3685 24.7621 20.9907 SMD 3237800 -22.164 -7.12133 -25.1635 0 0 -127.6 PRESSURE: 3237800 -10985 230.412 855.605 230.412 -12346.2 301.399 861.52 286.685 -13369.1 GPRESSURE: 3237800 1013.44 126.557 443.674 83.5193 413.572 -108.737 402.655 195.976 -965.283 PRESSAVG: 3237800 807.834 -31.1393 83.4477 -31.1393 356.908 252.936 96.3756 242.889 -1185.97 GPRESSAVG: 3237800 812.297 -33.5081 83.2546 -36.1733 349.093 247.479 87.4774 240.838 -1188.38 ENERGY: 3237800 6327.5282 12356.8930 5072.6234 259.0416 -113410.4872 1178.9730 2.5062 0.0000 35413.6698 -52799.2519 310.2725 -88212.9218 -52611.7825 309.8382 -12233.4419 153.9102 455435.9870 -7.0762 -8.9956 SMD 3237900 -21.6547 -7.47823 -25.1562 0 0 -128.177 PRESSURE: 3237900 -10639.5 -110.354 291.643 -110.354 -11587.7 367.381 297.4 360.187 -12942.7 GPRESSURE: 3237900 1052.21 54.9241 115.233 116.872 889.441 145.313 198.449 285.214 -743.044 PRESSAVG: 3237900 880.271 -12.5301 62.8121 -12.5301 278.191 232.064 70.4387 223.771 -1152.9 GPRESSAVG: 3237900 880.655 -12.9765 64.3886 -9.59687 270.004 242.527 74.9002 212.568 -1148.73 ENERGY: 3237900 6383.5496 12259.3655 5051.8443 245.7887 -113417.3947 1417.4663 1.8584 0.0000 35292.1949 -52765.3271 309.2083 -88057.5219 -52579.6707 310.1959 -11723.3205 399.5373 456222.2244 1.8532 0.6414 SMD 3238000 -21.944 -7.29263 -25.0706 0 0 -134.188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3238000 -10951.5 -221.872 184.075 -221.872 -11855.8 179.553 198.819 175.464 -13631.5 GPRESSURE: 3238000 687.417 -100.063 103.898 36.8201 195.963 -54.5326 197.553 153.061 -1581.14 PRESSAVG: 3238000 742.028 34.8482 93.1819 34.8482 411.279 163.572 103.066 157.926 -1131.8 GPRESSAVG: 3238000 748.854 43.6288 90.8733 40.1213 407.127 160.924 105.758 159.648 -1128.31 TIMING: 3238000 CPU: 75341.4, 0.0234188/step Wall: 75341.4, 0.0234188/step, 17.9674 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3238000 6392.4482 12171.3084 5024.3738 250.5995 -113114.5722 1075.3145 1.0936 0.0000 35397.6907 -52801.7437 310.1326 -88199.4344 -52609.1559 309.7643 -12146.2580 -232.5851 456590.1528 7.1700 9.2238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3238000 WRITING COORDINATES TO DCD FILE AT STEP 3238000 WRITING COORDINATES TO RESTART FILE AT STEP 3238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3238000 FINISHED WRITING RESTART VELOCITIES SMD 3238100 -21.5173 -7.46987 -25.3749 0 0 -113.117 PRESSURE: 3238100 -11070.7 222.706 -0.468135 222.706 -11391.4 20.6291 6.97015 6.91844 -13142.2 GPRESSURE: 3238100 755.868 25.1677 -183.303 -40.4389 652.673 114.475 21.1667 -24.8086 -1069.53 PRESSAVG: 3238100 808.509 56.7346 4.93632 56.7346 386.815 231.03 14.2073 222.575 -1194.27 GPRESSAVG: 3238100 810.008 39.0305 3.3636 60.3617 404.546 239.726 15.3415 218.332 -1202.11 ENERGY: 3238100 6295.4064 12334.4770 5083.3824 258.6342 -112932.2036 968.9453 0.9335 0.0000 35167.0087 -52823.4162 308.1115 -87990.4249 -52635.6347 309.1540 -11868.1051 113.0036 456111.1596 0.3507 4.1483 SMD 3238200 -21.3471 -7.4853 -25.0767 0 0 -133.907 PRESSURE: 3238200 -11362.2 331.499 95.7925 331.499 -11987.7 -134.379 112.03 -157.955 -13392.9 GPRESSURE: 3238200 827.39 -22.1069 304.904 47.8519 207.799 133.691 73.2397 110.567 -1321.75 PRESSAVG: 3238200 835.347 153.047 -65.0217 153.047 501.167 105.855 -54.9577 87.5988 -1323.81 GPRESSAVG: 3238200 838.126 157.943 -73.1269 150.144 494.189 101.322 -59.7506 100.657 -1315.44 ENERGY: 3238200 6363.8417 12295.4091 5021.4223 250.1448 -113220.5467 1289.6066 1.6922 0.0000 35199.2001 -52799.2299 308.3935 -87998.4300 -52617.0829 308.7977 -12247.5904 -95.5207 455195.8572 4.2363 5.6262 SMD 3238300 -21.1891 -7.31881 -24.745 0 0 -157.024 PRESSURE: 3238300 -11402 543.935 152.818 543.935 -11544 5.32044 179.376 -3.31215 -13509.3 GPRESSURE: 3238300 655.893 203.319 307.681 177.047 555.793 -13.2241 199.002 130.65 -1539.3 PRESSAVG: 3238300 919.953 118.776 18.9444 118.776 311.69 -18.7828 42.2051 -35.5967 -1200.39 GPRESSAVG: 3238300 922.931 107.904 31.8175 122.916 306.886 -21.6355 45.7222 -30.7975 -1205.93 ENERGY: 3238300 6429.9705 12244.5594 5044.5741 259.3404 -113378.4199 1261.7942 1.5033 0.0000 35295.0343 -52841.6437 309.2331 -88136.6779 -52660.2623 309.6094 -12151.7608 -109.2037 456218.0069 10.4160 7.9625 SMD 3238400 -20.8042 -6.68068 -25.1908 0 0 -126.12 PRESSURE: 3238400 -11230.7 566.112 -282.187 566.112 -11495.3 390.459 -275.153 393.245 -13374.5 GPRESSURE: 3238400 946.82 204.315 -74.4733 249.296 678.476 253.856 -132.638 178.162 -1113 PRESSAVG: 3238400 756.016 182.522 93.8038 182.522 423.871 95.725 114.715 94.3722 -1223.19 GPRESSAVG: 3238400 749.616 186.853 88.1769 170.656 431.1 88.081 109.614 87.1315 -1220.42 ENERGY: 3238400 6376.8444 12357.6007 5112.3232 240.8142 -113094.5587 1085.7385 0.4719 0.0000 35115.3080 -52805.4577 307.6585 -87920.7657 -52616.0732 309.0388 -12033.4568 170.7661 456497.4050 -14.4354 -13.2342 SMD 3238500 -21.071 -7.01567 -25.0457 0 0 -136.266 PRESSURE: 3238500 -11299.2 393.618 -35.4365 393.618 -11862.2 94.9743 -27.9069 88.777 -13763.6 GPRESSURE: 3238500 870.941 372.926 21.0984 337.453 149.795 -60.8464 29.5723 -30.1574 -1345.31 PRESSAVG: 3238500 860.767 80.2917 2.4929 80.2917 415.21 116.53 6.52948 115.828 -1286.97 GPRESSAVG: 3238500 856.289 95.6375 8.18648 75.5344 412.851 129.651 -0.0247345 114.646 -1285.99 ENERGY: 3238500 6396.8217 12224.2588 5070.3904 239.8836 -113218.8789 1287.7330 0.7015 0.0000 35143.1167 -52855.9732 307.9021 -87999.0900 -52675.8004 308.6049 -12308.3511 -108.1906 456965.9192 -3.6626 -5.6166 SMD 3238600 -20.8513 -7.22605 -24.9249 0 0 -144.73 PRESSURE: 3238600 -10665.6 -33.0361 -11.9219 -33.0361 -11240.1 157.865 -18.2008 155.533 -12997.7 GPRESSURE: 3238600 1507.6 129.603 -118.24 118.981 770.086 85.4505 132.356 90.6648 -673.106 PRESSAVG: 3238600 726.019 89.7647 -82.1884 89.7647 346.557 120.13 -78.8551 115.568 -1152.07 GPRESSAVG: 3238600 722.405 83.0113 -86.6997 106.536 341.717 118.71 -75.6249 122.098 -1146.7 ENERGY: 3238600 6365.8419 12277.5181 5050.0936 261.3371 -113635.5853 1621.4689 0.5820 0.0000 35260.8088 -52797.9350 308.9333 -88058.7437 -52615.6397 309.3929 -11634.4677 534.8589 455658.1448 -26.4967 -27.5265 SMD 3238700 -21.1647 -7.3975 -24.8246 0 0 -151.773 PRESSURE: 3238700 -11562.1 -62.7353 -184.769 -62.7353 -11173.9 -28.9581 -185.116 -35.6045 -13393.3 GPRESSURE: 3238700 397.248 -15.1226 -181.979 95.9067 489.598 88.2826 -116.238 73.2303 -1372.67 PRESSAVG: 3238700 863.463 117.476 -26.8077 117.476 417.221 108.829 -27.9884 105.139 -1187.75 GPRESSAVG: 3238700 866.305 113.16 -35.9758 110.988 417.538 111.041 -17.0818 90.9825 -1193.68 ENERGY: 3238700 6349.3712 12316.8946 5095.5588 249.7745 -113147.8051 1178.9243 0.8358 0.0000 35200.6325 -52755.8135 308.4060 -87956.4459 -52565.9910 309.7579 -12043.1009 -161.9432 457617.7599 30.9784 30.0535 SMD 3238800 -21.2145 -7.32588 -25.3448 0 0 -115.698 PRESSURE: 3238800 -11313.3 179.283 -271.345 179.283 -11457.4 -155.749 -277.825 -161.576 -12896.7 GPRESSURE: 3238800 1118.89 182.511 -239.058 -31.1477 875.582 183.733 -399.247 7.00997 -794.851 PRESSAVG: 3238800 676.482 75.8732 -131.587 75.8732 512.978 29.9531 -133.584 21.0091 -1260.36 GPRESSAVG: 3238800 689.565 82.0886 -115.771 73.3834 526.146 41.0884 -139.113 27.5858 -1265.61 ENERGY: 3238800 6366.4293 12258.3625 5054.2143 257.8567 -113543.8776 1449.4871 1.0773 0.0000 35316.8542 -52839.5961 309.4243 -88156.4503 -52654.6545 309.3682 -11889.1626 399.8745 455871.5771 -23.6346 -16.6319 SMD 3238900 -21.3974 -7.32256 -25.125 0 0 -131.036 PRESSURE: 3238900 -11906.3 0.462356 -125.189 0.462356 -12030.2 163.524 -113.398 150.47 -14297.2 GPRESSURE: 3238900 491.159 198.472 -172.747 -126.989 251.357 267.961 -126.148 147.138 -1873.69 PRESSAVG: 3238900 620.986 5.42397 -90.6046 5.42397 539.987 -10.9005 -87.813 -21.0398 -1083.93 GPRESSAVG: 3238900 618.771 -1.40805 -97.6076 14.287 537.382 -22.795 -94.5538 -19.8142 -1083.86 ENERGY: 3238900 6442.0281 12271.1316 4991.6105 243.3472 -113408.7104 1223.6253 1.3337 0.0000 35385.2103 -52850.4238 310.0232 -88235.6340 -52659.3791 309.4215 -12744.5544 -377.0568 457198.0375 25.6818 24.0984 SMD 3239000 -21.5681 -6.93083 -25.0278 0 0 -137.863 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3239000 -11907 49.6744 91.8671 49.6744 -11698.6 92.536 106.512 82.7801 -13766.9 GPRESSURE: 3239000 517.594 12.7166 -149.167 151.25 568.465 157.8 -15.6047 230.638 -1464.77 PRESSAVG: 3239000 699.34 -1.67426 -76.7056 -1.67426 511.258 39.1478 -61.0191 28.7743 -1188.94 GPRESSAVG: 3239000 698.606 13.5341 -68.8847 -3.88015 505.339 43.4913 -54.1454 29.1125 -1185.23 TIMING: 3239000 CPU: 75364.8, 0.0233929/step Wall: 75364.8, 0.0233929/step, 17.941 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3239000 6453.8457 12195.6238 5071.8818 241.7439 -113343.1436 1159.1570 1.3527 0.0000 35347.0381 -52872.5007 309.6888 -88219.5387 -52683.2794 309.3739 -12457.5018 -126.2382 456394.7507 7.2185 6.2374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3239000 WRITING COORDINATES TO DCD FILE AT STEP 3239000 WRITING COORDINATES TO RESTART FILE AT STEP 3239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3239000 FINISHED WRITING RESTART VELOCITIES SMD 3239100 -21.4501 -6.9752 -24.9023 0 0 -146.65 PRESSURE: 3239100 -11356.6 -336.345 17.53 -336.345 -11160.1 -170.891 26.7065 -186.435 -12907.7 GPRESSURE: 3239100 980.957 1.40496 129.047 -111.323 1036.09 -13.4327 168.829 -107.315 -864.788 PRESSAVG: 3239100 654.397 -10.1939 -20.4857 -10.1939 468.009 105.763 -7.82467 92.9056 -1055.71 GPRESSAVG: 3239100 646.58 -12.0559 -29.2205 -17.1113 464.974 111.984 -3.52638 90.5459 -1059.03 ENERGY: 3239100 6353.9522 12243.2243 5080.2842 255.3026 -113495.2573 1306.9352 1.0102 0.0000 35325.3840 -52929.1645 309.4990 -88254.5485 -52746.8068 309.9377 -11808.1223 384.0874 455130.9196 22.2313 17.5086 SMD 3239200 -21.3336 -7.1897 -24.9283 0 0 -144.912 PRESSURE: 3239200 -11795.5 -484.036 -241.149 -484.036 -11622.7 174.184 -232.409 160.171 -13534.9 GPRESSURE: 3239200 533.975 -126.062 -134.208 -273.344 604.461 -29.1894 -12.7989 38.8603 -1347.49 PRESSAVG: 3239200 730.947 -12.3945 -95.2504 -12.3945 451.36 142.858 -85.7086 129.029 -1234.36 GPRESSAVG: 3239200 732.935 -18.0208 -101.278 -11.3473 448.134 122.54 -78.7742 137.004 -1234.43 ENERGY: 3239200 6458.7740 12219.3975 5069.8623 244.8344 -113526.3781 1367.3301 0.9431 0.0000 35241.2570 -52923.9798 308.7620 -88165.2368 -52740.7492 309.1441 -12317.7026 -69.6856 456067.1147 -17.3522 -17.7880 SMD 3239300 -21.6432 -7.22407 -24.8853 0 0 -147.97 PRESSURE: 3239300 -11125.8 6.16585 -119.364 6.16585 -11267 241.223 -105.381 227.805 -12965 GPRESSURE: 3239300 885.801 76.9535 -13.306 23.5034 1139.52 173.377 -222.135 119.738 -905.901 PRESSAVG: 3239300 782.579 18.7549 -121.727 18.7549 349.504 106.592 -114.389 91.414 -1168.85 GPRESSAVG: 3239300 793.373 6.50419 -108.948 26.9653 359.049 107.067 -122.97 89.4975 -1176.74 ENERGY: 3239300 6475.5526 12265.4496 5093.2206 254.6023 -113573.5669 1430.0339 0.9962 0.0000 35131.0219 -52922.6899 307.7962 -88053.7118 -52743.3722 309.6682 -11785.9224 373.1395 456726.7934 -12.2555 -8.1060 SMD 3239400 -21.8387 -7.29682 -24.6622 0 0 -163.538 PRESSURE: 3239400 -11411 -310.072 108.942 -310.072 -11376.6 123.181 113.227 110.155 -13389 GPRESSURE: 3239400 572.504 -321.764 187.267 -343.445 795.828 16.4556 44.3251 146.554 -1288.51 PRESSAVG: 3239400 640.034 -53.7927 25.1195 -53.7927 480.866 205.308 34.6551 193.092 -1018.11 GPRESSAVG: 3239400 631.65 -47.4218 19.3877 -68.7009 480.33 210.794 35.0597 183.822 -1011.3 ENERGY: 3239400 6430.3718 12247.4380 5011.5318 232.5319 -113400.2628 1260.4879 1.3668 0.0000 35263.2792 -52953.2556 308.9549 -88216.5348 -52775.8017 309.2674 -12058.8757 26.6087 457296.1993 34.2625 33.5596 SMD 3239500 -21.5197 -7.07563 -24.5715 0 0 -169.908 PRESSURE: 3239500 -11819 182.03 -111.637 182.03 -11545.4 140.879 -98.172 131.627 -13175.2 GPRESSURE: 3239500 798.289 -50.3333 -19.7976 38.5507 656.777 58.1568 41.3459 219.812 -1247.71 PRESSAVG: 3239500 693.17 -30.5207 -8.5826 -30.5207 386.867 131.878 1.68413 124.74 -1128.37 GPRESSAVG: 3239500 695.766 -22.7263 -18.0151 -34.746 379.246 131.524 7.99467 127.186 -1121.66 ENERGY: 3239500 6390.7322 12172.0155 5075.3637 268.7856 -113298.4743 1262.3368 0.3954 0.0000 35132.0973 -52996.7479 307.8056 -88128.8452 -52811.5065 308.6189 -12179.8542 69.1177 457001.5072 -16.1100 -15.5493 SMD 3239600 -21.4087 -6.67059 -24.3289 0 0 -186.838 PRESSURE: 3239600 -11795.4 -39.7259 223.527 -39.7259 -11955.6 20.2259 240.33 6.15281 -13136.2 GPRESSURE: 3239600 477.014 -62.2709 -24.8867 -171.175 327.997 -182.639 -36.7291 -52.8651 -1318.33 PRESSAVG: 3239600 536.352 2.2415 -23.4877 2.2415 486.547 13.2901 -8.15355 0.485018 -1070.47 GPRESSAVG: 3239600 536.161 -3.21757 -16.431 4.64639 490.595 19.2943 -9.89365 9.87966 -1074.4 ENERGY: 3239600 6364.3469 12210.5513 5097.3615 248.5294 -113303.3028 1148.9614 0.9160 0.0000 35289.9963 -52942.6400 309.1890 -88232.6364 -52761.9038 309.0291 -12295.7519 -171.1065 456834.9305 -15.8575 -15.8819 SMD 3239700 -21.2854 -6.84641 -24.7029 0 0 -160.917 PRESSURE: 3239700 -11853.6 -111.596 -212.345 -111.596 -12250.6 30.8257 -201.996 30.0759 -13417.9 GPRESSURE: 3239700 531.295 -273.892 -386.102 -213.868 34.2241 43.1429 -373.233 191.909 -1320.26 PRESSAVG: 3239700 640.029 -63.9879 -79.2902 -63.9879 444.212 21.897 -68.217 14.6724 -1078.87 GPRESSAVG: 3239700 635.02 -73.4421 -70.3998 -48.4086 446.117 15.6649 -77.988 0.316693 -1072.97 ENERGY: 3239700 6392.9270 12249.2922 5056.8887 243.0782 -113660.4323 1379.4763 0.1267 0.0000 35400.0926 -52938.5506 310.1536 -88338.6431 -52749.3551 309.5427 -12507.3905 -251.5788 456526.3168 1.7918 2.7223 SMD 3239800 -21.4264 -7.00656 -24.2139 0 0 -194.963 PRESSURE: 3239800 -11507.9 57.3312 -0.216245 57.3312 -11635.5 26.2561 6.01931 23.0416 -13203.6 GPRESSURE: 3239800 437.216 10.5677 35.9669 109.589 410.467 35.4447 89.0849 73.5777 -1089.75 PRESSAVG: 3239800 722.488 -98.9889 -76.5257 -98.9889 463.763 11.8658 -69.867 10.7026 -1097 GPRESSAVG: 3239800 721.472 -78.4741 -78.0659 -111.279 462.949 6.75507 -59.1139 22.3367 -1107.72 ENERGY: 3239800 6464.4659 12257.7783 5002.0841 237.7544 -113524.5807 1306.4756 0.2417 0.0000 35318.0975 -52937.6831 309.4352 -88255.7806 -52754.7248 309.7979 -12115.6708 -80.6876 457949.8824 29.7514 25.5680 SMD 3239900 -21.4139 -7.20419 -24.7084 0 0 -160.677 PRESSURE: 3239900 -11187.1 -223.117 5.16454 -223.117 -11050.3 103.834 4.18425 95.5671 -13122.3 GPRESSURE: 3239900 861.926 -137.893 59.036 -358.656 704.445 149.483 -87.1616 105.743 -1142.06 PRESSAVG: 3239900 614.644 -13.6711 -76.0607 -13.6711 422.509 57.5395 -70.4532 51.0702 -1050.11 GPRESSAVG: 3239900 618.589 -17.8398 -80.9425 -10.6801 420.207 61.8092 -66.7937 40.6674 -1050.57 ENERGY: 3239900 6375.2710 12291.8079 5079.8316 253.7943 -113490.4768 1236.8339 0.6145 0.0000 35329.5764 -52922.7473 309.5358 -88252.3237 -52745.0575 309.8369 -11786.5617 141.4385 457164.8681 -4.3198 -3.9231 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3240000 -21.9238 -7.21728 -24.5346 0 0 -172.819 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3240000 -11866.9 -59.0316 -294.975 -59.0316 -11357 133.542 -299.321 121.057 -12844.1 GPRESSURE: 3240000 488.681 -59.0261 56.5295 -187.165 658.09 124.462 -120.406 215.496 -758.717 PRESSAVG: 3240000 526.035 -61.4892 -73.0546 -61.4892 537.34 163.092 -77.3963 153.02 -981.624 GPRESSAVG: 3240000 538.759 -73.3492 -65.3422 -61.4053 545.521 170.226 -83.5148 158.793 -979.752 TIMING: 3240000 CPU: 75388.2, 0.0233378/step Wall: 75388.2, 0.0233378/step, 17.8923 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240000 6480.3625 12340.5231 5048.1068 237.2876 -113382.0750 1273.0796 0.8336 0.0000 35087.7929 -52914.0889 307.4174 -88001.8818 -52737.4146 309.3670 -12022.6486 129.3512 455960.6958 27.2503 34.8427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3240000 WRITING COORDINATES TO DCD FILE AT STEP 3240000 WRITING COORDINATES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART VELOCITIES SMD 3240100 -21.8226 -7.18153 -24.6898 0 0 -162.109 PRESSURE: 3240100 -11946 108.838 -740.125 108.838 -11960.4 168.976 -743.206 163.812 -13636.5 GPRESSURE: 3240100 384.761 89.2836 -539.343 269.962 153.256 232.61 -467.668 179.911 -1434.56 PRESSAVG: 3240100 635.844 -61.6391 -135.846 -61.6391 432.607 105.977 -142.522 97.9042 -1050.92 GPRESSAVG: 3240100 628.114 -51.5742 -141.22 -52.1206 428.888 101.063 -139.744 96.8456 -1041.26 ENERGY: 3240100 6436.9997 12259.6158 5092.2207 254.1160 -113330.0919 1079.0694 0.7503 0.0000 35269.6022 -52937.7178 309.0103 -88207.3201 -52744.3010 309.3726 -12514.2756 -298.8463 456126.2623 5.8440 5.2486 SMD 3240200 -21.5741 -7.03384 -24.5477 0 0 -172.049 PRESSURE: 3240200 -11635.2 -201.708 -524.836 -201.708 -11958.4 367.475 -523.036 363.198 -12855.1 GPRESSURE: 3240200 688.273 -189.545 -223.922 -163.103 365.56 286.125 -177.741 -14.5593 -979.589 PRESSAVG: 3240200 601.742 -56.0438 -21.5436 -56.0438 462.76 172.988 -23.5474 167.324 -1035.56 GPRESSAVG: 3240200 601.156 -49.2409 -23.0667 -59.28 465.807 178.633 -29.2637 166.301 -1041.17 ENERGY: 3240200 6438.3720 12276.1666 5022.0758 240.4351 -113346.6587 1147.7109 0.4486 0.0000 35246.2752 -52975.1744 308.8059 -88221.4496 -52785.2588 310.2431 -12149.5410 24.7480 455951.6895 9.6478 8.5984 LDB: ============= START OF LOAD BALANCING ============== 75437.3 LDB: ============== END OF LOAD BALANCING =============== 75437.3 SMD 3240300 -21.5038 -7.08017 -24.8213 0 0 -153.109 PRESSURE: 3240300 -11378.5 351.643 -160.854 351.643 -11819.7 172.705 -156.37 163.049 -13279.5 GPRESSURE: 3240300 936.997 173.796 99.4847 96.5129 444.375 322.482 -104.285 -30.2822 -1273.61 PRESSAVG: 3240300 742.701 -56.089 -20.3028 -56.089 422.343 123.882 -19.7359 118.597 -1162.22 GPRESSAVG: 3240300 745.146 -61.8675 -12.4267 -57.9254 412.851 126.838 -24.1054 110.119 -1161.39 ENERGY: 3240300 6444.6372 12220.8576 5049.6082 243.7159 -113091.1346 1055.2695 0.9035 0.0000 35043.2460 -53032.8967 307.0271 -88076.1427 -52852.3658 309.6893 -12159.2092 35.9220 455584.4126 0.9407 -1.1299 LDB: ============= START OF LOAD BALANCING ============== 75439.7 LDB: TIME 75439.7 LOAD: AVG 1.5448 MAX 1.59761 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26234 LDB: TIME 75439.7 LOAD: AVG 1.5448 MAX 1.59761 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26234 LDB: ============== END OF LOAD BALANCING =============== 75439.7 SMD 3240400 -21.2725 -6.93615 -24.6245 0 0 -166.856 PRESSURE: 3240400 -11839.4 -118.075 -142.653 -118.075 -11146.6 45.3375 -147.825 24.7252 -13213.9 GPRESSURE: 3240400 535.074 -2.8365 -11.7131 -215.3 747.185 -79.8077 -85.4681 -3.81712 -1157.74 PRESSAVG: 3240400 697.985 2.56496 -53.1476 2.56496 417.254 136.328 -53.4952 122.816 -1186.51 GPRESSAVG: 3240400 698.211 1.40602 -58.3601 5.67318 415.448 131.319 -40.0822 132.322 -1184.22 ENERGY: 3240400 6355.9245 12269.0378 5024.0720 253.8055 -112898.9851 785.3070 1.6512 0.0000 35196.2250 -53012.9621 308.3674 -88209.1871 -52824.0597 308.4598 -12066.6352 41.5048 456721.2922 -23.7567 -23.5212 SMD 3240500 -21.4454 -6.59542 -24.5743 0 0 -170.411 PRESSURE: 3240500 -11907.1 -253.246 -49.6865 -253.246 -11728.1 327.501 -46.9345 308.733 -13402 GPRESSURE: 3240500 402.791 -236.358 30.069 -289.657 162.186 284.835 38.5695 153.55 -1466.61 PRESSAVG: 3240500 713.512 -110.109 105.103 -110.109 391.895 67.1122 101.444 48.5844 -1106.34 GPRESSAVG: 3240500 703.409 -100.08 109.512 -123.831 397.127 62.2867 88.231 50.6256 -1107.08 ENERGY: 3240500 6372.8235 12360.4042 5019.6840 258.7092 -113007.9672 725.8698 0.9154 0.0000 35255.3809 -53014.1802 308.8857 -88269.5611 -52829.9090 308.4778 -12345.7480 -300.5436 456375.3710 -0.3125 -2.1802 SMD 3240600 -21.6727 -6.51558 -24.8229 0 0 -153.21 PRESSURE: 3240600 -12071.2 -68.8162 -349.487 -68.8162 -11880.7 -119.288 -349.106 -127.596 -13152 GPRESSURE: 3240600 210.599 183.831 -264.528 -89.0819 378.182 72.7867 -346.208 265.197 -1026.59 PRESSAVG: 3240600 721.08 -123.291 28.2674 -123.291 387.963 158.078 24.3373 147.157 -1095.4 GPRESSAVG: 3240600 721.027 -126.093 28.1568 -123.2 398.22 152.85 22.1467 156.463 -1095.19 ENERGY: 3240600 6437.0899 12162.5427 4996.7963 252.7920 -113171.1104 1079.8256 0.4091 0.0000 35278.5233 -52963.1314 309.0885 -88241.6547 -52778.4139 309.5524 -12367.9496 -145.9349 455820.7310 4.5492 8.0197 SMD 3240700 -22.5042 -6.91813 -24.6807 0 0 -163.161 PRESSURE: 3240700 -11209.5 -134.165 20.9342 -134.165 -11706.7 -145.308 33.073 -143.591 -13120 GPRESSURE: 3240700 831.448 -106.08 111.099 23.0062 551.644 60.6918 30.2234 136.828 -886.675 PRESSAVG: 3240700 675.666 -75.481 -111.871 -75.481 448.117 96.0058 -101.618 94.4745 -1124.93 GPRESSAVG: 3240700 670.397 -72.3406 -118.622 -62.5678 449.523 113.921 -94.3316 90.5475 -1120.59 ENERGY: 3240700 6490.8402 12214.8103 5015.1430 267.2280 -113224.5034 1143.2908 0.4550 0.0000 35223.9394 -52868.7968 308.6103 -88092.7362 -52682.6391 308.3260 -12012.0851 165.4723 456664.6915 -0.3836 -0.2228 SMD 3240800 -22.3887 -6.95173 -25.0842 0 0 -135.193 PRESSURE: 3240800 -11729 204.583 -211.272 204.583 -11359.7 -93.0924 -213.395 -105.615 -12691.8 GPRESSURE: 3240800 1061.11 223.523 -6.35646 168.751 884.725 152.787 -131.519 128.309 -670.575 PRESSAVG: 3240800 605.686 -107.821 -14.4171 -107.821 457.478 -8.85959 -2.72259 -13.9003 -1182.62 GPRESSAVG: 3240800 614.481 -113.561 -5.42404 -107.2 443.781 -15.4201 -8.3587 -28.121 -1187.09 ENERGY: 3240800 6498.2884 12360.5648 5051.3603 257.1330 -113647.2118 1489.7654 0.6531 0.0000 35100.3168 -52889.1301 307.5271 -87989.4468 -52705.1437 309.5640 -11926.8423 425.0874 454979.3240 -39.8184 -42.9414 SMD 3240900 -22.7276 -6.65449 -24.7406 0 0 -159.135 PRESSURE: 3240900 -11998.5 -103.657 -8.53314 -103.657 -12228.5 76.5535 4.18812 56.9902 -13535 GPRESSURE: 3240900 176.386 -75.8943 -10.048 -20.4377 -277.635 306.051 -72.9969 39.4993 -1368.66 PRESSAVG: 3240900 630.023 -57.3966 -3.65939 -57.3966 463.471 158.2 0.246883 145.142 -1047.16 GPRESSAVG: 3240900 627.462 -61.4491 5.37782 -68.8482 471.747 158.25 7.79279 153.165 -1055.24 ENERGY: 3240900 6486.6770 12201.2315 5038.0371 226.3557 -113123.8573 957.4408 0.8672 0.0000 35307.1296 -52906.1183 309.3391 -88213.2480 -52716.6385 309.6370 -12587.3588 -489.9688 456814.0300 15.4449 14.6553 SMD 3241000 -22.4352 -6.63046 -24.6713 0 0 -164.017 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3241000 -11459.6 -452.258 260.498 -452.258 -12250.2 -322.465 268.008 -323.071 -13035.8 GPRESSURE: 3241000 514.965 -236.953 123.132 -206.527 250.376 -56.3354 175.055 -164.188 -1087.42 PRESSAVG: 3241000 733.066 -118.892 117.028 -118.892 447.301 54.3389 125.136 42.9281 -1063.14 GPRESSAVG: 3241000 732.868 -106.839 108.569 -116.599 445.032 44.4831 122.84 51.8902 -1061.59 TIMING: 3241000 CPU: 75411.5, 0.0233412/step Wall: 75411.5, 0.0233412/step, 17.8884 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3241000 6411.4582 12249.1427 5042.3818 248.7421 -113436.1439 1262.2516 0.1842 0.0000 35381.2812 -52840.7019 309.9888 -88221.9831 -52649.0141 309.5221 -12248.5086 -107.3599 456316.6043 39.0743 38.7684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3241000 WRITING COORDINATES TO DCD FILE AT STEP 3241000 WRITING COORDINATES TO RESTART FILE AT STEP 3241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3241000 FINISHED WRITING RESTART VELOCITIES SMD 3241100 -21.7552 -6.89331 -24.9076 0 0 -147.672 PRESSURE: 3241100 -11469 -459.035 -305.316 -459.035 -11682.9 90.0516 -299.216 85.7232 -12947.7 GPRESSURE: 3241100 701.374 -104.501 -140.508 -48.7548 870.503 109.019 -134.482 48.2265 -879.568 PRESSAVG: 3241100 681.668 -144.08 17.2294 -144.08 426.553 182.888 22.6384 178.77 -1120.6 GPRESSAVG: 3241100 680.151 -150.614 14.7417 -133.695 432.761 191.247 25.2946 161.001 -1112.82 ENERGY: 3241100 6458.6313 12321.1485 5139.1978 243.9930 -113669.0463 1296.7342 0.7818 0.0000 35439.0891 -52769.4705 310.4953 -88208.5596 -52587.4171 310.7985 -12033.1617 230.7697 454969.1304 -4.1267 0.0314 SMD 3241200 -21.3229 -6.82486 -24.4817 0 0 -177.332 PRESSURE: 3241200 -11407.4 -104.094 44.1223 -104.094 -11771.4 8.28111 59.6777 5.59646 -13748.8 GPRESSURE: 3241200 731.459 -11.0971 34.6645 -82.6191 508.56 58.2411 87.9131 9.38436 -1596.29 PRESSAVG: 3241200 666.991 -30.5837 -101.695 -30.5837 566.253 101.766 -91.1273 99.5645 -1204.94 GPRESSAVG: 3241200 670.907 -36.3067 -91.05 -37.0816 560.368 108.047 -90.2128 105.637 -1208.78 ENERGY: 3241200 6469.1609 12257.0410 4996.2583 239.7075 -113272.6124 1246.1687 1.3154 0.0000 35307.8387 -52755.1219 309.3453 -88062.9606 -52571.6002 310.3673 -12309.1916 -118.7566 456681.8943 9.4350 7.4990 SMD 3241300 -21.3411 -6.14347 -24.7003 0 0 -162.211 PRESSURE: 3241300 -11597.2 -77.9888 359.149 -77.9888 -11369.6 86.1484 366.765 79.3443 -13147.5 GPRESSURE: 3241300 570.588 -110.393 238.668 -33.2436 935.487 -38.5857 184.545 5.47514 -855.454 PRESSAVG: 3241300 728.698 -29.1546 -8.2132 -29.1546 487.556 117.87 -1.78838 110.441 -1213.12 GPRESSAVG: 3241300 715.489 -23.7624 -24.2208 -31.4383 487.16 118.29 -7.85324 108.922 -1202.69 ENERGY: 3241300 6450.0986 12408.3195 5072.8085 253.9444 -113560.4877 1406.2283 0.9619 0.0000 35248.2115 -52719.9151 308.8229 -87968.1266 -52540.9678 310.5996 -12038.0823 216.8738 456475.5023 1.0441 -0.0149 SMD 3241400 -21.0954 -6.07421 -24.8452 0 0 -152.212 PRESSURE: 3241400 -11415.1 -404.261 -141.862 -404.261 -12197.6 303.798 -118.227 293.851 -13065 GPRESSURE: 3241400 612.486 -335.442 -35.6055 -66.5925 76.6922 108.738 0.00575969 207.466 -952.876 PRESSAVG: 3241400 851.372 25.4968 53.7978 25.4968 408.201 199.286 64.3044 193.818 -1238.67 GPRESSAVG: 3241400 857.212 16.6911 60.1798 34.6145 401.961 184.282 58.083 201.404 -1241.23 ENERGY: 3241400 6523.4240 12326.3546 5062.2090 243.0683 -113305.5773 1262.8090 2.2964 0.0000 35212.0398 -52673.3761 308.5060 -87885.4160 -52497.5584 310.2889 -12225.8813 -87.8993 456295.8382 6.9671 5.9801 SMD 3241500 -21.0653 -6.63981 -24.8972 0 0 -148.67 PRESSURE: 3241500 -10992.9 -52.2825 -72.6372 -52.2825 -11551.9 212.127 -53.2184 206.878 -13148.5 GPRESSURE: 3241500 943.887 2.99844 -81.6941 -85.13 708.312 149.299 -29.9025 241.838 -797.563 PRESSAVG: 3241500 792.26 -87.6455 -117.012 -87.6455 445.928 239.949 -98.1768 231.483 -1209.89 GPRESSAVG: 3241500 800.301 -81.8185 -115.233 -90.4527 453.932 242.314 -87.2133 228.453 -1213.19 ENERGY: 3241500 6394.9459 12426.8070 5010.7974 240.6712 -113659.1919 1468.3464 1.7185 0.0000 35404.5350 -52711.3704 310.1925 -88115.9054 -52519.2840 310.3123 -11897.7682 284.8787 454661.4001 9.4338 13.6801 SMD 3241600 -21.4983 -7.06657 -25.0656 0 0 -137.042 PRESSURE: 3241600 -11674.9 156.767 -233.214 156.767 -11879.6 448.06 -207.315 442.497 -13483.6 GPRESSURE: 3241600 686.034 60.3291 -83.4654 -36.1185 449.631 313.8 115.441 302.921 -1255.87 PRESSAVG: 3241600 870.971 -97.3234 -3.37821 -97.3234 434.884 81.2344 21.0061 78.0841 -1302.4 GPRESSAVG: 3241600 858.528 -98.2367 -11.7426 -99.9952 430.229 88.9548 17.7001 81.081 -1288.38 ENERGY: 3241600 6554.4484 12300.2514 5055.5766 249.1550 -113462.2793 1352.2729 1.7007 0.0000 35217.0312 -52731.8432 308.5497 -87948.8743 -52553.7771 310.1311 -12346.0058 -40.0681 456662.3224 1.1501 0.1259 SMD 3241700 -22.0724 -7.5411 -24.875 0 0 -150.353 PRESSURE: 3241700 -11181 -237.643 -124.224 -237.643 -11581.7 333.893 -107.4 327.796 -13112.5 GPRESSURE: 3241700 1221.85 -316.205 -193.079 -302.293 688.608 149.819 69.0265 414.834 -869.617 PRESSAVG: 3241700 931.867 -91.1517 93.1856 -91.1517 426.351 227.144 113.334 223.066 -1354.12 GPRESSAVG: 3241700 941.116 -75.2503 96.0153 -99.6607 431.014 225.574 102.254 217.64 -1371.65 ENERGY: 3241700 6425.6099 12390.7243 5021.8217 243.8655 -113533.4488 1467.9355 1.3389 0.0000 35168.2959 -52813.8571 308.1227 -87982.1530 -52625.2058 309.7255 -11958.4072 346.9455 456174.0040 1.3655 0.1611 SMD 3241800 -22.1235 -7.10256 -24.9853 0 0 -142.761 PRESSURE: 3241800 -11338.5 196.019 -104.915 196.019 -11583 -174.513 -82.1356 -176.208 -13446.6 GPRESSURE: 3241800 736.257 196.95 -108.666 323.899 679.946 -175.391 35.4507 2.16672 -1349.61 PRESSAVG: 3241800 763.923 -60.2484 69.2606 -60.2484 481.519 78.4666 90.8386 72.4325 -1256.94 GPRESSAVG: 3241800 765.132 -67.749 69.197 -51.8581 484.393 77.5476 94.3185 77.9715 -1257.19 ENERGY: 3241800 6492.0329 12344.6807 5043.2808 245.3860 -113513.9766 1438.1672 1.7591 0.0000 35115.1060 -52833.5640 307.6567 -87948.6700 -52654.7282 309.1236 -12122.7215 22.1965 456414.9820 -3.8335 -2.5559 SMD 3241900 -21.9097 -6.71651 -24.7811 0 0 -157.016 PRESSURE: 3241900 -11278.8 -37.8843 3.1753 -37.8843 -11432.9 107.151 13.6474 102.841 -13449.3 GPRESSURE: 3241900 1063.29 -280.894 12.2879 -121.907 844.74 53.9626 190.873 91.5213 -1060.67 PRESSAVG: 3241900 725.826 -106.371 -40.2287 -106.371 512.411 82.3492 -27.0977 79.3207 -1255.69 GPRESSAVG: 3241900 726.418 -115.259 -43.167 -104.959 504.679 82.3873 -26.6453 79.8396 -1253.68 ENERGY: 3241900 6481.5062 12294.9089 5025.7014 253.1758 -113610.1547 1343.2180 0.7537 0.0000 35401.7504 -52809.1403 310.1681 -88210.8907 -52624.3144 310.0635 -12053.6787 282.4540 455570.7218 -5.8185 -7.5264 SMD 3242000 -21.3205 -6.55034 -25.178 0 0 -129.511 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3242000 -11569.5 23.6597 -7.75678 23.6597 -11917.4 288.337 9.47001 285.989 -13723.9 GPRESSURE: 3242000 505.102 47.9344 29.9848 16.7704 370.683 129.702 -43.7682 72.5964 -1380.5 PRESSAVG: 3242000 823.322 9.69453 89.6862 9.69453 549.543 170.942 106.581 166.409 -1344.22 GPRESSAVG: 3242000 810.968 6.00283 99.9294 22.9423 554.438 170.698 103.404 156.278 -1340.2 TIMING: 3242000 CPU: 75434.9, 0.023346/step Wall: 75434.9, 0.023346/step, 17.8856 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3242000 6459.4225 12298.2215 5125.7760 235.7168 -113336.1232 1272.1801 1.3511 0.0000 35168.7317 -52774.7235 308.1266 -87943.4551 -52591.6071 310.6887 -12403.6203 -168.2385 455928.2259 9.5487 8.4024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3242000 WRITING COORDINATES TO DCD FILE AT STEP 3242000 WRITING COORDINATES TO RESTART FILE AT STEP 3242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3242000 FINISHED WRITING RESTART VELOCITIES SMD 3242100 -21.3481 -6.49141 -24.7952 0 0 -156.172 PRESSURE: 3242100 -11251.5 58.5775 416.395 58.5775 -11237.9 252.263 433.774 244.843 -13549.6 GPRESSURE: 3242100 586.732 22.6479 171.934 -38.268 666.058 10.8071 167.897 202.599 -1504.8 PRESSAVG: 3242100 720.978 -50.1865 185.307 -50.1865 666.892 72.6433 201.53 68.0504 -1370.8 GPRESSAVG: 3242100 722.203 -45.6331 167.26 -60.8883 659.785 72.3415 215.443 74.6579 -1373.08 ENERGY: 3242100 6401.8674 12270.0873 5026.5683 264.0400 -113386.4657 1253.0283 1.3069 0.0000 35254.9622 -52914.6054 308.8821 -88169.5676 -52731.0914 309.6562 -12013.0326 -84.0025 456072.9127 5.6896 2.9683 SMD 3242200 -21.5902 -6.32734 -25.0808 0 0 -136.401 PRESSURE: 3242200 -11079.4 -55.8052 163.603 -55.8052 -11372 -38.2902 176.86 -39.851 -13193.5 GPRESSURE: 3242200 965.301 -32.3909 -142.182 -49.2649 912.229 36.0709 70.3515 15.7945 -1068.58 PRESSAVG: 3242200 700.708 17.8649 152.312 17.8649 655.336 230.536 168.112 226.997 -1350.22 GPRESSAVG: 3242200 707.475 22.7277 163.53 9.50955 659.888 235.208 153.051 221.455 -1349.54 ENERGY: 3242200 6423.7175 12288.5583 5044.6803 231.6234 -113503.1674 1234.5481 0.9833 0.0000 35308.8298 -52970.2267 309.3540 -88279.0565 -52779.0060 309.6985 -11881.6483 269.6510 456251.4433 1.9429 5.9400 SMD 3242300 -22.1258 -6.98745 -24.9332 0 0 -146.725 PRESSURE: 3242300 -11537 -193.063 163.589 -193.063 -11468.8 -136.12 176.479 -129.722 -13488.4 GPRESSURE: 3242300 741.985 -20.9622 32.8088 -39.6058 607.144 -109.897 89.3099 163.002 -1318.44 PRESSAVG: 3242300 729.819 1.6564 67.9524 1.6564 594.97 41.4012 75.9449 42.3024 -1307.19 GPRESSAVG: 3242300 737.242 -4.17266 71.3594 9.73398 592.124 34.8394 82.628 52.8014 -1309.7 ENERGY: 3242300 6476.1081 12273.4295 4997.5744 236.8259 -113367.1351 1296.7615 0.5138 0.0000 35127.0431 -52958.8789 307.7613 -88085.9220 -52778.6465 308.8580 -12164.7169 10.2285 455311.7983 5.8659 6.5554 SMD 3242400 -22.244 -7.59589 -25.0375 0 0 -139.549 PRESSURE: 3242400 -11343.9 32.2722 -92.8087 32.2722 -12215.2 164.347 -79.3523 177.969 -13642.8 GPRESSURE: 3242400 722.525 84.6441 -138.697 -14.2658 221.601 119.905 -89.4877 214.702 -1607.78 PRESSAVG: 3242400 723.886 -26.5967 107.322 -26.5967 620.223 122.356 122.041 136.67 -1290.14 GPRESSAVG: 3242400 720.561 -21.9728 109.554 -33.981 620.779 121.968 130.171 133.675 -1289.87 ENERGY: 3242400 6369.1550 12474.6181 5065.7768 257.4129 -113675.9874 1308.9906 1.2436 0.0000 35252.9975 -52945.7929 308.8648 -88198.7903 -52755.9463 309.5217 -12400.6360 -221.2182 454531.2733 17.9912 17.1560 SMD 3242500 -21.9043 -7.43171 -24.8326 0 0 -153.854 PRESSURE: 3242500 -11583.1 -22.6564 110.895 -22.6564 -11903.5 334.569 122.784 337.24 -13248 GPRESSURE: 3242500 593.099 -78.5507 77.1357 -22.9512 295.276 269.097 163.988 223.763 -1248.75 PRESSAVG: 3242500 719.34 -45.4471 157.06 -45.4471 553.452 123.721 166.979 129.778 -1254.45 GPRESSAVG: 3242500 717.075 -49.2895 157.466 -44.8556 557.337 116.655 160.671 132.605 -1257.03 ENERGY: 3242500 6464.5460 12230.4861 5058.6377 232.7338 -113210.8995 1029.9321 1.0797 0.0000 35254.2157 -52939.2684 308.8755 -88193.4841 -52748.1679 310.3962 -12244.8392 -120.1254 454277.8508 6.1131 5.7939 SMD 3242600 -21.6659 -7.24403 -24.9409 0 0 -146.399 PRESSURE: 3242600 -11151.2 -154.229 273.432 -154.229 -11845.9 80.2295 288.356 78.2204 -13089 GPRESSURE: 3242600 1080.3 -244.494 200.958 -59.8479 522.681 65.579 299.859 -30.5949 -1005.18 PRESSAVG: 3242600 745.293 -7.95288 152.015 -7.95288 477.102 157.07 165.869 159.113 -1341.03 GPRESSAVG: 3242600 752.574 -11.2141 142.49 -5.49498 469.229 166.908 175.407 158.32 -1338.73 ENERGY: 3242600 6426.6912 12297.6521 5130.0759 271.6752 -113297.8528 1115.9363 1.7191 0.0000 35188.5960 -52865.5069 308.3006 -88054.1030 -52691.0262 309.4903 -12028.7032 199.2661 454543.7217 -39.5449 -38.9740 SMD 3242700 -21.6925 -7.50081 -24.7958 0 0 -156.549 PRESSURE: 3242700 -11603.7 20.0317 367.598 20.0317 -11405.3 243.85 381.641 236.079 -13033.8 GPRESSURE: 3242700 853.553 39.6045 288.191 -209.068 628.261 163.393 114.059 273.134 -705.587 PRESSAVG: 3242700 684.083 -9.30512 168.831 -9.30512 504.186 179.342 184.787 172.504 -1147.22 GPRESSAVG: 3242700 682.949 2.89795 174.46 -5.89759 502.48 172.709 172.432 170.908 -1149.48 ENERGY: 3242700 6420.5200 12298.3879 5069.4039 267.8143 -113570.8077 1292.9743 2.2842 0.0000 35424.7860 -52794.6370 310.3699 -88219.4230 -52605.6315 310.3058 -12014.2599 258.7424 453919.9987 13.6846 11.9831 SMD 3242800 -22.1169 -7.74563 -25.1049 0 0 -135.142 PRESSURE: 3242800 -11466.6 443.597 312.844 443.597 -11445.6 -279.147 319.604 -277.542 -13426.2 GPRESSURE: 3242800 666.685 120.481 94.3866 62.4584 749.399 -224.12 248.302 -6.55312 -1220.94 PRESSAVG: 3242800 717.813 -44.6138 230.562 -44.6138 472.598 93.6883 239.838 91.4255 -1135.05 GPRESSAVG: 3242800 713.147 -56.5459 230.075 -50.1882 484.407 102.631 243.653 83.5925 -1137.92 ENERGY: 3242800 6458.4566 12254.7229 5108.7743 256.5295 -113575.7418 1325.2490 1.0266 0.0000 35339.0147 -52831.9682 309.6185 -88170.9829 -52645.3494 310.1144 -12112.8250 65.0486 455189.1500 18.4545 19.8770 SMD 3242900 -21.5983 -7.25909 -25.2315 0 0 -126.417 PRESSURE: 3242900 -11567.3 115.701 751.692 115.701 -11771.2 87.4086 753.712 85.1063 -13238 GPRESSURE: 3242900 505.035 -112.875 586.673 -0.621835 31.3866 326.634 415.627 196.228 -1192.37 PRESSAVG: 3242900 660.298 15.8841 172.899 15.8841 579.842 167.515 174.148 167.489 -1148.63 GPRESSAVG: 3242900 665.186 15.1168 166.899 24.4696 579.241 168.735 173.112 166.307 -1146.26 ENERGY: 3242900 6392.2294 12325.6673 5022.9559 243.6329 -113342.6611 1159.0316 1.4512 0.0000 35330.9268 -52866.7661 309.5476 -88197.6929 -52681.3927 310.4824 -12192.1911 -218.6504 455985.9568 30.5018 32.7234 SMD 3243000 -21.5601 -7.03595 -24.8995 0 0 -149.552 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3243000 -11969.2 173.919 248.703 173.919 -11326.2 158.619 247.009 161.31 -13715.6 GPRESSURE: 3243000 359.556 274.038 203.722 192.217 761.714 193.871 45.9918 122.947 -1252.67 PRESSAVG: 3243000 678.178 27.4738 269.141 27.4738 537.008 70.8011 269.477 68.4395 -1223.89 GPRESSAVG: 3243000 678.696 31.3244 266.161 30.218 534.407 63.762 271.832 78.5793 -1219.52 TIMING: 3243000 CPU: 75458.2, 0.0233069/step Wall: 75458.2, 0.0233069/step, 17.8492 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3243000 6405.0655 12340.6867 5049.4132 252.1943 -113452.9340 1146.7402 1.6225 0.0000 35366.7874 -52890.4243 309.8618 -88257.2117 -52705.8874 309.9642 -12337.0032 -43.8011 455747.1205 -2.9002 -2.1382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3243000 WRITING COORDINATES TO DCD FILE AT STEP 3243000 WRITING COORDINATES TO RESTART FILE AT STEP 3243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3243000 FINISHED WRITING RESTART VELOCITIES SMD 3243100 -21.9599 -7.29855 -25.2426 0 0 -125.784 PRESSURE: 3243100 -11688.4 -270.259 90.8009 -270.259 -11518.2 -189.307 98.7067 -182.491 -13413.1 GPRESSURE: 3243100 652.692 -92.7461 188.881 -181.846 584.733 -108.04 -38.3954 81.2778 -1191.06 PRESSAVG: 3243100 617.831 14.4493 97.4761 14.4493 575.721 103.648 101.583 110.977 -1224.17 GPRESSAVG: 3243100 621.028 16.2191 99.9165 7.4261 567.937 111.832 101.414 102.805 -1230.61 ENERGY: 3243100 6365.5870 12237.5001 5053.7344 251.4490 -113411.5116 1303.7426 1.3505 0.0000 35340.1489 -52857.9991 309.6284 -88198.1480 -52678.7609 309.4230 -12206.5828 15.4542 455568.3475 -10.2060 -13.8817 SMD 3243200 -21.7676 -7.65646 -25.5219 0 0 -106.446 PRESSURE: 3243200 -11372.1 -323.887 9.51329 -323.887 -11834.9 200.199 22.8628 207.705 -13724.3 GPRESSURE: 3243200 701.761 -163.454 43.8929 -254.614 265.596 234.606 -0.123097 143.177 -1436.69 PRESSAVG: 3243200 690.995 -8.92621 144.968 -8.92621 489.385 127.222 151.923 131.482 -1109.87 GPRESSAVG: 3243200 683.251 -20.474 151.126 -4.96357 492.472 122.974 140.45 147.057 -1107.15 ENERGY: 3243200 6445.3485 12330.9865 5057.4494 264.3306 -113352.8692 1144.4685 1.6101 0.0000 35305.9391 -52802.7365 309.3287 -88108.6756 -52617.9585 309.2914 -12310.4556 -156.4441 455890.7657 23.5048 22.8562 SMD 3243300 -21.8329 -7.96129 -25.348 0 0 -118.604 PRESSURE: 3243300 -11249.7 -104.429 8.61973 -104.429 -11462.2 557.229 21.9134 560.715 -13327.1 GPRESSURE: 3243300 835.878 7.73418 249.043 -100.142 841.818 502.809 1.77272 511.409 -862.096 PRESSAVG: 3243300 681.199 -116.162 92.3765 -116.162 514.023 160.88 105.471 164.212 -1321.08 GPRESSAVG: 3243300 679.428 -110.307 85.3343 -108.228 515.095 155.586 119.653 154.608 -1312.41 ENERGY: 3243300 6405.8454 12283.5687 5035.5080 250.2477 -113349.8757 1338.7111 2.1684 0.0000 35195.3890 -52838.4374 308.3601 -88033.8264 -52654.5476 309.1918 -12013.0245 271.8669 455784.9283 -41.9518 -39.2955 SMD 3243400 -21.9314 -7.42915 -25.1176 0 0 -134.677 PRESSURE: 3243400 -11449.3 -83.7753 72.393 -83.7753 -11211.2 256.206 82.968 254.898 -13983.5 GPRESSURE: 3243400 812.538 -39.0165 116.701 -85.5151 844.87 276.216 91.4799 169.242 -1497.02 PRESSAVG: 3243400 703.39 41.4942 67.532 41.4942 633.133 193.287 79.0092 195.416 -1299.85 GPRESSAVG: 3243400 708.419 38.983 75.625 34.1966 631.884 196.634 71.5777 184.577 -1308.87 ENERGY: 3243400 6375.6878 12296.1147 5038.9974 265.4968 -113498.4746 1301.5108 1.6706 0.0000 35352.2673 -52866.7293 309.7346 -88218.9966 -52680.2847 309.4025 -12214.6416 53.4619 455974.2500 12.2238 10.4778 SMD 3243500 -21.2328 -6.62331 -24.8592 0 0 -152.703 PRESSURE: 3243500 -11712.3 -14.159 155.288 -14.159 -12159.4 -165.61 180.065 -161.409 -13457 GPRESSURE: 3243500 521.649 -36.7788 243.171 12.2071 -103.228 -40.6996 205.603 -78.412 -1340.03 PRESSAVG: 3243500 743.622 -1.07249 89.5241 -1.07249 569.705 84.6358 104.653 84.4047 -1281.67 GPRESSAVG: 3243500 737.499 -5.58886 88.8832 0.434961 574.125 84.3698 107.917 92.3862 -1278.08 ENERGY: 3243500 6448.0549 12293.5039 5054.2294 261.5073 -113335.3237 1089.3466 1.5997 0.0000 35363.3572 -52823.7247 309.8317 -88187.0819 -52635.4511 310.0956 -12442.8809 -307.2018 456717.7668 10.5520 11.1805 SMD 3243600 -21.0573 -6.69279 -24.8502 0 0 -153.392 PRESSURE: 3243600 -11039.3 -164.075 24.5491 -164.075 -11819.8 146.957 30.5013 149.489 -13458.4 GPRESSURE: 3243600 1004.01 -90.3129 31.9658 -198.173 560.45 287.742 -12.6557 111.517 -1106.66 PRESSAVG: 3243600 763.228 -14.4311 212.45 -14.4311 536.857 91.4216 228.498 92.6616 -1286.53 GPRESSAVG: 3243600 766.592 -4.47105 207.173 -19.7901 538.741 94.4017 210.323 98.5918 -1288.8 ENERGY: 3243600 6334.5451 12221.7094 5082.0594 266.2233 -113422.4571 1279.8404 0.6647 0.0000 35377.1642 -52860.2504 309.9527 -88237.4147 -52665.7501 310.5532 -12105.8009 152.5997 456501.2938 4.5177 5.5098 SMD 3243700 -21.0301 -7.28385 -24.8269 0 0 -155.086 PRESSURE: 3243700 -10773.8 11.2307 389.012 11.2307 -11929.6 517.836 404.98 519.948 -13563.5 GPRESSURE: 3243700 1269.18 -102.902 119.793 18.749 477.356 352.7 190.044 418.006 -1335.87 PRESSAVG: 3243700 931.41 71.5853 71.9088 71.5853 368.676 173.274 80.8145 176.728 -1317.19 GPRESSAVG: 3243700 926.98 66.9329 81.0086 62.9141 365.703 177.424 91.9808 166.707 -1311.9 ENERGY: 3243700 6331.8007 12411.8052 5047.7604 262.1153 -113520.7790 1262.0073 1.2558 0.0000 35376.6737 -52827.3605 309.9484 -88204.0342 -52637.1130 309.6469 -12088.9745 136.8906 456241.3064 -5.7021 -6.4055 SMD 3243800 -21.4718 -7.71859 -24.5228 0 0 -176.28 PRESSURE: 3243800 -11075.9 137.588 219.069 137.588 -12345.2 574.422 243.137 577.425 -13263 GPRESSURE: 3243800 968.53 -6.9332 139.714 215.286 268.455 327.646 30.0384 416.531 -1112.09 PRESSAVG: 3243800 931.833 -6.32433 20.3433 -6.32433 340.762 219.281 42.9371 219.94 -1234.48 GPRESSAVG: 3243800 932.516 -5.43007 6.53272 3.55029 333.597 211.224 58.3287 231.892 -1236.2 ENERGY: 3243800 6504.2646 12276.2271 5081.5904 252.2897 -113751.1028 1542.9213 2.1201 0.0000 35189.7995 -52901.8900 308.3111 -88091.6895 -52726.3270 309.8701 -12228.0434 41.6319 456375.5122 12.7060 9.9699 SMD 3243900 -21.6888 -7.28785 -24.5777 0 0 -172.54 PRESSURE: 3243900 -11045 161.382 84.1907 161.382 -12494.9 158.928 109.137 151.907 -13231 GPRESSURE: 3243900 786.128 162.883 47.4756 136.1 44.8938 45.3863 40.0328 124.092 -1097.17 PRESSAVG: 3243900 904.184 34.9396 -2.06705 34.9396 260.654 145.477 23.8354 142.459 -1176.48 GPRESSAVG: 3243900 902.753 31.3841 6.53375 26.7381 265.225 146.148 6.82265 142.751 -1187.2 ENERGY: 3243900 6475.8696 12192.6822 5048.4981 240.9997 -113380.5672 1375.7944 1.6917 0.0000 35210.7656 -52834.2660 308.4948 -88045.0316 -52649.3445 309.3957 -12256.9759 -88.7172 456974.5319 -3.8793 -6.4069 SMD 3244000 -21.3867 -7.31289 -24.5564 0 0 -174.084 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3244000 -11405.4 373.679 28.0072 373.679 -11953.7 445.145 24.938 431.252 -12939.6 GPRESSURE: 3244000 676.223 84.7309 -42.7974 142.497 553.581 244.566 20.6588 378.577 -988.085 PRESSAVG: 3244000 745.17 31.5302 33.7551 31.5302 271.752 125.35 40.2127 116.787 -1080.57 GPRESSAVG: 3244000 752.129 41.6966 34.1896 35.8497 275.089 140.623 55.108 107.996 -1073.99 TIMING: 3244000 CPU: 75481.5, 0.0233882/step Wall: 75481.5, 0.0233882/step, 17.905 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3244000 6336.9381 12297.4427 5046.8110 234.9752 -113498.3705 1264.2738 1.9203 0.0000 35461.8520 -52854.1574 310.6947 -88316.0094 -52662.7225 310.0443 -12099.5744 80.5730 456425.6383 -21.2173 -15.5902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3244000 WRITING COORDINATES TO DCD FILE AT STEP 3244000 WRITING COORDINATES TO RESTART FILE AT STEP 3244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3244000 FINISHED WRITING RESTART VELOCITIES SMD 3244100 -21.7144 -7.10541 -24.4418 0 0 -182.116 PRESSURE: 3244100 -10787.8 77.3737 199.755 77.3737 -12382.8 474.14 204.142 456.469 -13141.5 GPRESSURE: 3244100 688.401 62.8037 116.634 110.072 121.317 261.308 117.937 256.553 -1100.75 PRESSAVG: 3244100 772.804 115.923 -45.0953 115.923 346.504 239.006 -42.5566 225.715 -1188.26 GPRESSAVG: 3244100 762.756 113.178 -44.2516 125.824 345.518 220.896 -44.3741 234.102 -1188.06 ENERGY: 3244100 6368.3169 12363.9892 5043.1637 258.4614 -113487.8962 1190.2412 1.7240 0.0000 35404.8801 -52857.1199 310.1955 -88261.9999 -52673.7340 310.3545 -12104.0108 -97.0091 456326.0691 -22.9840 -26.5938 SMD 3244200 -21.4713 -6.85301 -24.3253 0 0 -190.286 PRESSURE: 3244200 -10925.6 -9.49945 41.2935 -9.49945 -12340.2 261.865 57.0892 251.221 -13053.7 GPRESSURE: 3244200 992.034 66.8785 -31.9264 174.91 375.646 127.564 -35.2968 271.447 -1204.87 PRESSAVG: 3244200 877.537 99.5857 77.1765 99.5857 272.608 220.418 85.7621 207.988 -1271.67 GPRESSAVG: 3244200 887.828 99.3367 78.163 97.5509 275.143 224.698 79.9689 207.929 -1268.89 ENERGY: 3244200 6282.2545 12314.6900 5133.2719 247.9938 -113509.6801 1279.9502 1.5712 0.0000 35431.2194 -52818.7290 310.4263 -88249.9484 -52624.9945 310.1493 -12106.4679 54.2690 455988.1598 -40.5095 -35.3067 LDB: ============= START OF LOAD BALANCING ============== 75530.6 LDB: ============== END OF LOAD BALANCING =============== 75530.6 SMD 3244300 -21.6087 -7.37048 -24.7383 0 0 -161.657 PRESSURE: 3244300 -11093.2 -136.592 496.26 -136.592 -12144.8 -340.392 512.551 -351.786 -13329.7 GPRESSURE: 3244300 812.026 -17.2637 202.654 110.53 330.111 -68.1393 282.738 -259.952 -1339.91 PRESSAVG: 3244300 819.002 -29.5124 106.086 -29.5124 313.555 215.729 119.763 205.741 -1160.18 GPRESSAVG: 3244300 818.916 -34.912 105.402 -27.8564 321.635 209.229 118.716 202.575 -1168.83 ENERGY: 3244300 6311.3139 12292.8910 5077.1847 242.7287 -113445.4771 1217.5119 1.5296 0.0000 35388.9507 -52913.3665 310.0560 -88302.3172 -52727.2949 310.0731 -12189.2675 -65.9248 455911.7301 -9.2081 -9.4247 LDB: ============= START OF LOAD BALANCING ============== 75532.9 LDB: TIME 75532.9 LOAD: AVG 1.547 MAX 1.5896 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26528 LDB: TIME 75532.9 LOAD: AVG 1.547 MAX 1.5896 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26528 LDB: ============== END OF LOAD BALANCING =============== 75532.9 SMD 3244400 -21.2819 -7.27717 -24.9518 0 0 -146.89 PRESSURE: 3244400 -11114.9 -89.7965 431.946 -89.7965 -11806.6 100.677 456.856 86.4369 -13148.1 GPRESSURE: 3244400 983.693 147.591 473.724 61.2158 619.531 27.6984 443.287 10.5805 -1043.61 PRESSAVG: 3244400 866.481 14.7014 147.787 14.7014 279.471 88.8438 169.98 74.4914 -1136.7 GPRESSAVG: 3244400 863.784 19.5985 143.478 5.72902 271.788 97.86 172.46 66.8343 -1125.76 ENERGY: 3244400 6402.9217 12293.6679 5147.5760 254.2181 -113394.9086 1238.4705 2.5858 0.0000 35140.0051 -52915.4634 307.8749 -88055.4685 -52734.6232 309.4141 -12023.1964 186.5372 456081.1888 3.0837 3.2720 SMD 3244500 -21.0837 -7.55502 -25.3597 0 0 -118.619 PRESSURE: 3244500 -11358.2 -483.184 238.972 -483.184 -12498.3 276.348 256.683 266.544 -13133.5 GPRESSURE: 3244500 918.853 -166.12 242.964 -142.355 54.0093 178.549 246.477 199.539 -1128.29 PRESSAVG: 3244500 915.122 -55.0769 185.407 -55.0769 300.827 105.928 209.006 95.3727 -1165.43 GPRESSAVG: 3244500 915.778 -55.5089 189.479 -55.7829 310.087 89.0306 206.438 96.3833 -1171.87 ENERGY: 3244500 6334.9331 12228.9258 5038.7304 252.6023 -113216.2863 1061.3870 1.1461 0.0000 35379.2508 -52919.3108 309.9710 -88298.5615 -52733.9238 309.0691 -12330.0073 -51.8085 456425.3686 16.8396 17.9999 SMD 3244600 -21.7326 -7.65701 -25.2141 0 0 -128.806 PRESSURE: 3244600 -11757.7 -203.835 442.821 -203.835 -11878.3 179.803 439.597 180.328 -13373.4 GPRESSURE: 3244600 514.476 -168.181 202.047 -217.066 291.225 173.126 147.494 294.257 -1139.32 PRESSAVG: 3244600 877.957 -114.591 119.491 -114.591 283.404 113.314 125.648 106.914 -1121.27 GPRESSAVG: 3244600 876.239 -109.512 112.629 -110.225 275.847 127.631 129.956 101.019 -1122.56 ENERGY: 3244600 6469.4084 12455.3741 5067.9888 258.4026 -113504.8866 1223.5273 1.3452 0.0000 35092.3595 -52936.4807 307.4574 -88028.8402 -52750.5591 309.7015 -12336.4651 -111.2071 455035.7653 13.3638 9.8410 SMD 3244700 -21.3988 -7.35936 -25.2498 0 0 -126.4 PRESSURE: 3244700 -10871.7 -135.874 185.446 -135.874 -11687.1 329.07 202.422 326.948 -13166.3 GPRESSURE: 3244700 1310.46 -115.037 288.545 -201.56 904.795 254.67 71.59 212.801 -691.998 PRESSAVG: 3244700 795.814 -115.479 162.511 -115.479 315.253 4.74344 168.213 6.51175 -1004.22 GPRESSAVG: 3244700 795.297 -121.259 159.162 -116.062 305.725 3.63029 161.061 16.4992 -1001.77 ENERGY: 3244700 6365.8124 12418.3468 5011.8112 241.3239 -113396.8701 1245.2771 0.9902 0.0000 35130.2409 -52983.0676 307.7893 -88113.3085 -52807.5224 309.2789 -11908.3717 507.7523 454616.6869 35.6163 33.0853 SMD 3244800 -21.8442 -7.53004 -24.8514 0 0 -154.144 PRESSURE: 3244800 -11670.6 -411.623 58.7414 -411.623 -12420.9 110.312 88.4145 112.981 -12977.9 GPRESSURE: 3244800 443.774 -449.169 146.37 -401.983 90.2093 103.458 229.286 35.7973 -867.802 PRESSAVG: 3244800 748.368 -195.338 -10.5703 -195.338 326.173 115.702 11.6454 115.283 -1086.34 GPRESSAVG: 3244800 748.134 -195.801 -2.53758 -189.946 328.421 117.719 18.4921 108.877 -1086.66 ENERGY: 3244800 6319.2128 12295.8821 5070.7843 266.6051 -113054.2273 975.3584 1.4700 0.0000 35163.0917 -52961.8229 308.0771 -88124.9146 -52781.2172 309.5030 -12356.4793 -111.2729 454975.7757 -3.9340 -3.3698 SMD 3244900 -21.5917 -6.87434 -24.8554 0 0 -153.94 PRESSURE: 3244900 -11456.6 152.173 -53.9291 152.173 -12354 291.614 -16.4675 280.182 -13085.2 GPRESSURE: 3244900 527.466 198.492 -76.4276 32.7037 -27.9082 197.488 5.6928 238.182 -1339.84 PRESSAVG: 3244900 632.282 -22.4548 -9.75548 -22.4548 304.273 37.4026 26.8006 35.8873 -944.123 GPRESSAVG: 3244900 631.966 -19.9392 -1.20387 -24.1209 313.338 35.394 30.2994 26.8484 -953.711 ENERGY: 3244900 6399.5491 12268.9425 5032.2253 230.9979 -113329.1600 1195.7812 2.1985 0.0000 35197.4536 -53002.0118 308.3782 -88199.4654 -52821.7807 309.0481 -12298.6246 -280.0939 455377.2273 -2.5225 -2.8023 SMD 3245000 -21.2909 -7.23634 -24.4734 0 0 -180.55 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3245000 -10855.1 271.587 -95.0941 271.587 -11928.6 81.2945 -66.776 52.8472 -12538.8 GPRESSURE: 3245000 968.058 -36.2132 73.7443 -166.016 596.779 42.3716 62.7494 100.152 -568.365 PRESSAVG: 3245000 732.466 -65.8614 -6.37703 -65.8614 388.468 50.4963 21.8081 30.5154 -1036.13 GPRESSAVG: 3245000 732.233 -60.7246 -8.66622 -59.9721 387.359 49.1964 27.8971 36.7424 -1026.87 TIMING: 3245000 CPU: 75504.8, 0.0232728/step Wall: 75504.8, 0.0232728/step, 17.8102 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3245000 6398.0418 12376.6942 5072.4135 241.0121 -113861.9383 1478.8828 2.3845 0.0000 35309.0050 -52983.5045 309.3555 -88292.5096 -52801.3171 309.2489 -11774.1681 332.1573 454044.4081 28.2674 30.9085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3245000 WRITING COORDINATES TO DCD FILE AT STEP 3245000 WRITING COORDINATES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART VELOCITIES SMD 3245100 -21.2783 -7.20471 -24.8337 0 0 -155.586 PRESSURE: 3245100 -11340.7 -22.5279 13.6081 -22.5279 -12591.1 112.06 41.5009 75.972 -12971.8 GPRESSURE: 3245100 640.243 -186.537 27.0938 5.29657 -175.646 -11.6944 -75.932 -28.4011 -968.349 PRESSAVG: 3245100 790.264 -1.11459 7.58176 -1.11459 243.522 69.4786 35.096 36.414 -1030.49 GPRESSAVG: 3245100 798.046 -7.24708 -6.51154 -13.3234 241.822 76.4822 22.6622 48.3128 -1030.21 ENERGY: 3245100 6371.7758 12388.7538 5087.4263 250.3193 -113264.4403 1009.0876 3.8618 0.0000 35136.6612 -53016.5547 307.8456 -88153.2159 -52836.4062 309.8701 -12301.2043 -167.9173 454483.9256 1.0979 3.2183 SMD 3245200 -21.6804 -7.3472 -24.8542 0 0 -154.227 PRESSURE: 3245200 -10965.8 -157.635 -165 -157.635 -12356 496.625 -132.892 467.876 -12663.7 GPRESSURE: 3245200 1054.19 -65.528 -68.8096 -161.38 175.462 453.239 -128.149 416.7 -855.862 PRESSAVG: 3245200 788.344 -88.1635 -43.8376 -88.1635 310.671 24.0447 -13.1289 -10.2854 -1135.52 GPRESSAVG: 3245200 786.479 -80.3431 -32.1861 -91.4029 307.718 22.663 -19.8092 -17.776 -1139.03 ENERGY: 3245200 6426.9054 12134.9940 5042.1497 262.1878 -113281.5737 1288.3061 3.1734 0.0000 35079.8168 -53044.0405 307.3475 -88123.8573 -52858.8703 308.6016 -11995.1683 124.5964 455333.6117 -12.1694 -14.9435 SMD 3245300 -21.8658 -7.61091 -24.7333 0 0 -162.698 PRESSURE: 3245300 -11744.9 -211.328 -141.006 -211.328 -12531.2 -324.981 -120.301 -333.859 -13708.2 GPRESSURE: 3245300 629.335 -243.82 -78.7141 -82.0912 177.772 -251.938 161.391 -74.9256 -1342.55 PRESSAVG: 3245300 899.624 -83.0904 -15.7955 -83.0904 311.941 34.7754 12.5852 16.1517 -1204.41 GPRESSAVG: 3245300 898.537 -83.5424 -16.2103 -77.6095 312.702 41.1405 25.354 22.2083 -1199.55 ENERGY: 3245300 6437.1891 12386.2354 5037.3236 254.0651 -113588.3924 1294.9756 1.0033 0.0000 35186.4084 -52991.1919 308.2814 -88177.6003 -52812.6274 309.2026 -12661.4167 -178.4798 454631.1274 2.3861 3.8960 SMD 3245400 -21.7228 -7.6354 -25.4886 0 0 -110.288 PRESSURE: 3245400 -11520.7 -405.795 -131.497 -405.795 -11533.4 -9.7227 -112.781 -13.0208 -13102.5 GPRESSURE: 3245400 931.458 -71.0871 42.1372 -157.672 709.684 178.625 -85.7018 125.757 -761.279 PRESSAVG: 3245400 767.316 -42.3504 17.634 -42.3504 302.242 53.732 34.5558 50.595 -1082.26 GPRESSAVG: 3245400 763.562 -42.9079 15.6028 -49.3632 290.592 42.1776 37.0727 51.3675 -1080.68 ENERGY: 3245400 6386.7212 12346.7328 5078.5706 257.7484 -113495.5243 1282.3891 1.3753 0.0000 35212.5678 -52929.4190 308.5106 -88141.9868 -52746.0328 309.3085 -12052.2336 293.2879 454141.1313 -4.2333 -8.8407 SMD 3245500 -21.9342 -7.47138 -24.9913 0 0 -144.912 PRESSURE: 3245500 -10966.4 3.80236 -131.199 3.80236 -11624.8 4.33489 -113.84 -8.41003 -12930.2 GPRESSURE: 3245500 1093.45 112.093 -15.1771 51.4058 635.702 18.0984 -75.1155 127.203 -786.415 PRESSAVG: 3245500 808.032 85.8658 25.3307 85.8658 356.881 153.015 45.2057 145.41 -1054.3 GPRESSAVG: 3245500 806.81 84.1071 33.5018 91.4932 359.899 156.943 33.3504 140.802 -1056.83 ENERGY: 3245500 6316.6940 12309.8109 5147.9415 251.4109 -113627.5799 1392.2323 0.5621 0.0000 35322.9653 -52885.9629 309.4779 -88208.9281 -52699.2881 310.3022 -11840.4819 314.2467 455833.0113 36.8705 36.6276 SMD 3245600 -21.882 -7.39802 -25.15 0 0 -133.953 PRESSURE: 3245600 -11641.2 116.09 -32.9616 116.09 -12119.2 0.922782 -5.35279 -14.3184 -13469.2 GPRESSURE: 3245600 417.386 236.836 -118.738 58.3965 -100.843 9.07071 -202.073 -115.043 -1427.84 PRESSAVG: 3245600 729.334 34.1955 -2.10649 34.1955 302.029 147.244 20.613 129.262 -1015.98 GPRESSAVG: 3245600 726.842 31.3717 -7.13551 33.1502 308.483 154.1 28.7753 119.96 -1016.43 ENERGY: 3245600 6370.8658 12355.6921 5087.1185 256.5475 -113467.8297 1147.0042 1.3395 0.0000 35295.8056 -52953.4566 309.2399 -88249.2622 -52765.5397 309.8016 -12409.8377 -370.4328 456309.5971 5.1273 6.2991 SMD 3245700 -21.7242 -7.33969 -24.9023 0 0 -151.232 PRESSURE: 3245700 -11188 187.565 417.768 187.565 -11537.8 110.58 443.756 95.3618 -13109.1 GPRESSURE: 3245700 1031.03 167.677 224.414 113.91 582.632 33.817 225.576 -102.536 -1148.35 PRESSAVG: 3245700 789.369 55.178 -44.267 55.178 314.061 206.753 -20.1833 194.083 -1058.09 GPRESSAVG: 3245700 800.441 50.3173 -45.521 58.8458 305.786 203.119 -19.9066 196.137 -1063.31 ENERGY: 3245700 6403.2325 12173.4375 5033.0006 241.2745 -113574.8564 1367.2346 2.0744 0.0000 35301.2460 -53053.3563 309.2876 -88354.6023 -52871.9220 309.8354 -11944.9276 155.1022 455818.6164 15.1119 14.3062 SMD 3245800 -21.7358 -7.24385 -25.0482 0 0 -141.164 PRESSURE: 3245800 -11969.8 173.713 -22.5428 173.713 -12595.9 393.944 -1.97286 392.657 -13678.9 GPRESSURE: 3245800 -3.32549 224.927 154.754 48.0864 -348.404 297.167 106.624 305.321 -1735.78 PRESSAVG: 3245800 752.435 114.344 66.5683 114.344 410.013 186.707 88.4928 179.639 -1017.14 GPRESSAVG: 3245800 748.754 121.32 65.8713 109.233 417.925 176.354 96.0064 181.869 -1016.4 ENERGY: 3245800 6340.6935 12283.2295 5101.6704 277.9788 -113400.3156 1044.3823 1.5980 0.0000 35408.1541 -52942.6089 310.2242 -88350.7630 -52758.0393 309.7932 -12748.1972 -695.8362 456987.5692 48.4366 50.0940 SMD 3245900 -21.5402 -7.02196 -25.0905 0 0 -138.301 PRESSURE: 3245900 -10683.6 12.5589 -99.8784 12.5589 -11784.9 310.168 -87.6965 313.439 -12780.1 GPRESSURE: 3245900 1420.59 -212.576 41.4397 -112.854 657.875 283.355 82.663 221.179 -760.048 PRESSAVG: 3245900 789.183 9.02945 110.947 9.02945 319.675 241.202 127.584 241.281 -1206.85 GPRESSAVG: 3245900 788.89 1.16956 106.302 10.4625 328.413 258.718 131.232 237.788 -1201.85 ENERGY: 3245900 6300.4177 12276.5619 5038.5522 263.9681 -113481.4907 1415.7043 0.9559 0.0000 35290.8224 -52894.5083 309.1962 -88185.3307 -52709.7434 308.8416 -11749.5284 439.4738 456172.4214 -32.6645 -28.1825 SMD 3246000 -21.252 -6.90258 -25.1434 0 0 -134.69 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3246000 -11761.1 -51.8314 203.157 -51.8314 -11702.5 66.366 221.687 56.0617 -13326.4 GPRESSURE: 3246000 656.865 105.285 236.363 -12.5967 631.309 222.482 265.732 235.923 -1362.06 PRESSAVG: 3246000 755.082 34.2313 85.5014 34.2313 363.309 89.95 101.221 89.4768 -1141.61 GPRESSAVG: 3246000 752.852 44.8916 96.9701 43.6736 356.908 83.2927 87.3825 110.652 -1139.55 TIMING: 3246000 CPU: 75528.3, 0.0234359/step Wall: 75528.3, 0.0234359/step, 17.9284 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3246000 6445.6977 12428.8107 5097.2171 251.2713 -113505.4557 1268.9928 1.0646 0.0000 35174.3713 -52838.0301 308.1760 -88012.4014 -52661.6211 309.8572 -12263.3463 -24.6285 456039.3651 -7.7413 -9.9304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3246000 WRITING COORDINATES TO DCD FILE AT STEP 3246000 WRITING COORDINATES TO RESTART FILE AT STEP 3246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3246000 FINISHED WRITING RESTART VELOCITIES SMD 3246100 -21.4285 -7.11074 -24.9407 0 0 -148.841 PRESSURE: 3246100 -11725.6 -120.63 249.902 -120.63 -11905.7 168.529 259.65 159.469 -13117.4 GPRESSURE: 3246100 911.227 -26.0709 322.932 -116.439 535.783 86.4601 350.028 207.422 -1104.55 PRESSAVG: 3246100 773.981 -0.286264 132.093 -0.286264 411.715 130.747 146.769 123.984 -1204.15 GPRESSAVG: 3246100 790.064 -8.78022 134.804 -2.88954 405.441 122.455 141.357 112.053 -1204.09 ENERGY: 3246100 6393.6357 12267.3250 4995.8967 240.0409 -113351.5829 1214.1475 0.8188 0.0000 35332.7170 -52907.0013 309.5633 -88239.7183 -52728.2393 310.1766 -12249.5571 114.1532 456230.1062 -6.1515 -2.8608 SMD 3246200 -21.546 -7.64851 -25.0491 0 0 -141.385 PRESSURE: 3246200 -11519.4 -401.14 -217.015 -401.14 -11979 430.031 -197.659 417.083 -12939.1 GPRESSURE: 3246200 662.629 -172.939 -242.991 -76.7932 327.034 283.577 -210.81 334.208 -1000.7 PRESSAVG: 3246200 892.452 -100.482 0.243209 -100.482 338.961 199.461 17.3213 186.95 -1121.07 GPRESSAVG: 3246200 873.654 -97.8376 -4.92071 -97.6706 342.906 198.704 20.5956 188.808 -1125.69 ENERGY: 3246200 6445.2844 12374.8405 5081.9331 243.4087 -113455.3238 1191.5429 1.0987 0.0000 35234.9385 -52882.2771 308.7066 -88117.2155 -52698.1884 309.6803 -12145.8300 -3.6805 456636.3472 36.7817 30.2904 SMD 3246300 -21.5318 -8.27994 -25.3138 0 0 -123.058 PRESSURE: 3246300 -11861.4 -49.8985 409.527 -49.8985 -11809.1 202.774 435.372 196.251 -13621.1 GPRESSURE: 3246300 411.134 -109.021 395.273 40.704 293.58 61.773 524.971 89.5548 -1341.41 PRESSAVG: 3246300 879.112 -8.24765 188.36 -8.24765 422.713 103.423 210.417 95.175 -1336.17 GPRESSAVG: 3246300 878.195 -11.4642 182.644 -10.84 418.114 109.987 214.743 91.4549 -1331.13 ENERGY: 3246300 6421.3406 12260.5892 5124.9383 250.1249 -113202.7218 1189.3793 1.7697 0.0000 35101.8587 -52852.7211 307.5407 -87954.5798 -52666.9268 309.4682 -12430.5329 -212.2307 456820.5172 -11.4495 -11.6071 SMD 3246400 -21.4566 -8.28105 -25.3588 0 0 -120.004 PRESSURE: 3246400 -11362.4 -106.974 -206.519 -106.974 -11735.9 360.606 -192.561 340.747 -13221.3 GPRESSURE: 3246400 834.343 -34.4678 -64.2028 -19.3633 232.749 183.118 -127.653 341.3 -852.187 PRESSAVG: 3246400 937.2 -135.872 89.1549 -135.872 452.112 90.9165 106.217 75.0415 -1309.01 GPRESSAVG: 3246400 932.738 -135.468 92.5706 -143.863 452.205 94.0148 110.55 83.3218 -1308.11 ENERGY: 3246400 6358.4796 12392.8918 5120.4051 249.5905 -113425.7032 1247.5656 1.8585 0.0000 35228.3862 -52826.5259 308.6492 -88054.9121 -52641.9899 309.7163 -12106.5385 71.6349 456242.0255 26.7660 25.6119 SMD 3246500 -21.5699 -7.94282 -25.2308 0 0 -128.97 PRESSURE: 3246500 -11207.4 -281.134 479.257 -281.134 -11446.2 -192.069 493.422 -212.25 -14220.1 GPRESSURE: 3246500 977.997 -190.575 166.196 -187.703 390.811 -19.8366 315.705 55.293 -1761 PRESSAVG: 3246500 915.181 -57.4123 211.424 -57.4123 478.744 -38.2951 223.715 -58.3062 -1445.83 GPRESSAVG: 3246500 922.044 -66.732 209.431 -50.7335 481.999 -40.161 221.038 -56.7134 -1446.6 ENERGY: 3246500 6406.6811 12273.3571 5112.1601 259.7492 -113484.1981 1198.6224 2.3809 0.0000 35449.3350 -52781.9124 310.5850 -88231.2474 -52592.3098 310.1807 -12291.2359 -130.7306 455181.3076 -17.3009 -14.1842 SMD 3246600 -21.5984 -7.65922 -25.212 0 0 -130.34 PRESSURE: 3246600 -11474.1 -221.748 -220.826 -221.748 -11736.3 348.655 -206.349 340.054 -13752.3 GPRESSURE: 3246600 793.116 8.67871 -210.98 108.4 350.19 286.159 -268.724 332.438 -1589.91 PRESSAVG: 3246600 911.617 -64.9683 154.806 -64.9683 545.848 -52.1985 168.699 -65.7268 -1467.34 GPRESSAVG: 3246600 916.655 -58.3705 154.264 -61.7351 548.791 -60.7472 168.339 -62.7955 -1478.94 ENERGY: 3246600 6473.7803 12378.4944 5115.3114 250.7352 -113289.6602 1011.1625 1.2642 0.0000 35214.7076 -52844.2046 308.5294 -88058.9122 -52662.0706 310.4052 -12320.8752 -148.8696 456146.3189 -3.2915 -4.4987 SMD 3246700 -21.6024 -7.92867 -25.2919 0 0 -124.858 PRESSURE: 3246700 -11374.4 259.184 170.974 259.184 -12136 72.9489 194.662 63.7729 -13892.9 GPRESSURE: 3246700 760.925 237.86 -12.3111 245.361 233.645 27.1119 209.909 24.1056 -1809.75 PRESSAVG: 3246700 913.57 52.6935 -0.718895 52.6935 439.448 93.0383 16.7723 84.4551 -1463.93 GPRESSAVG: 3246700 913.343 54.7755 3.29696 43.2186 440.753 96.7616 24.4428 82.5351 -1462.95 ENERGY: 3246700 6500.4677 12387.1436 5082.9849 272.0531 -113614.2034 1158.6181 1.4014 0.0000 35363.8217 -52847.7129 309.8358 -88211.5346 -52657.9075 310.3567 -12467.7726 -271.7276 456413.8504 -36.9710 -36.2837 SMD 3246800 -21.3534 -7.9038 -25.1604 0 0 -134.065 PRESSURE: 3246800 -10989 -121.639 431.421 -121.639 -11749.4 18.3294 452.602 16.3498 -14293.8 GPRESSURE: 3246800 807.355 -102.866 224.947 -249.975 230.7 32.813 198.264 40.9711 -1958.6 PRESSAVG: 3246800 871.272 -3.64991 49.2044 -3.64991 528.507 -10.49 70.4294 -14.6572 -1500.68 GPRESSAVG: 3246800 869.401 -6.11845 53.69 6.60666 521.606 -7.36738 68.7008 -20.7037 -1490.07 ENERGY: 3246800 6319.7857 12260.2302 5055.3143 251.0414 -113361.9491 1224.7274 2.4052 0.0000 35389.6574 -52858.7875 310.0622 -88248.4448 -52670.3732 309.9832 -12344.0728 -306.8483 456133.7267 -33.6346 -33.0207 SMD 3246900 -21.6995 -7.6672 -25.3656 0 0 -119.876 PRESSURE: 3246900 -11022 206.595 -272.602 206.595 -11103.5 69.6242 -255.095 69.7278 -13538.8 GPRESSURE: 3246900 979.04 -174.88 -127.966 -226.595 775.472 44.5015 -53.2826 55.4762 -1166 PRESSAVG: 3246900 915.699 -16.4362 0.330605 -16.4362 638.488 38.977 18.6116 38.9269 -1475.93 GPRESSAVG: 3246900 907.251 -20.9841 -4.48334 -28.9973 635.27 35.896 13.0012 35.7078 -1476.04 ENERGY: 3246900 6306.3106 12355.2323 5058.5225 254.6797 -113589.1422 1369.5187 2.0905 0.0000 35373.8780 -52868.9099 309.9239 -88242.7879 -52678.6437 310.5925 -11888.1169 196.1695 455582.8497 26.0868 22.1594 SMD 3247000 -21.7455 -7.82931 -25.3994 0 0 -117.6 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3247000 -11114.5 -186.426 8.49892 -186.426 -11719.1 358.38 35.451 352.851 -13530.1 GPRESSURE: 3247000 676.874 29.4244 -43.8736 -153.951 546.885 248.834 -50.1534 190.642 -1124.12 PRESSAVG: 3247000 830.969 -119.901 0.770673 -119.901 628.808 171.394 27.7783 171.157 -1480.65 GPRESSAVG: 3247000 827.172 -106.95 -2.9845 -109.265 634.811 174.166 25.8962 174.521 -1478.55 TIMING: 3247000 CPU: 75551.5, 0.0232904/step Wall: 75551.5, 0.0232904/step, 17.8107 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3247000 6449.1244 12327.7623 5087.9183 253.9089 -113734.0885 1443.0770 2.1287 0.0000 35315.5627 -52854.6062 309.4130 -88170.1689 -52672.0276 310.3147 -12121.2285 33.2125 455262.5067 -6.9574 -5.5234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3247000 WRITING COORDINATES TO DCD FILE AT STEP 3247000 WRITING COORDINATES TO RESTART FILE AT STEP 3247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3247000 FINISHED WRITING RESTART VELOCITIES SMD 3247100 -21.4426 -8.09262 -25.349 0 0 -121.17 PRESSURE: 3247100 -11299.8 -129.815 146.749 -129.815 -11842.5 245.671 164.538 230.852 -13589.9 GPRESSURE: 3247100 754.029 -1.10956 14.6365 -150.916 443.262 80.0781 30.0026 230.695 -1222.04 PRESSAVG: 3247100 973.744 -46.8064 30.4331 -46.8064 506.029 111.239 52.3885 100.48 -1456.31 GPRESSAVG: 3247100 991.454 -52.7135 26.8122 -49.0228 508.166 106.734 53.4321 107.032 -1462.04 ENERGY: 3247100 6319.6999 12345.3155 5044.3439 240.3162 -113450.2674 1193.5924 1.9451 0.0000 35339.4998 -52965.5546 309.6227 -88305.0544 -52770.8152 310.6977 -12244.0452 -8.2512 456325.3965 7.8202 12.5275 SMD 3247200 -21.4921 -8.04391 -25.4323 0 0 -115.451 PRESSURE: 3247200 -11599.7 -330.909 47.7808 -330.909 -12358.5 -13.3168 66.1296 -22.8224 -14223.3 GPRESSURE: 3247200 804.2 -214.65 191.29 -116.775 -163.643 100.621 106.258 -46.2341 -1702.57 PRESSAVG: 3247200 1004.9 5.70523 20.548 5.70523 393.765 110.657 39.5297 98.4697 -1408.61 GPRESSAVG: 3247200 997.942 7.63122 20.3718 -0.896241 388.681 116.451 36.661 95.5759 -1408.95 ENERGY: 3247200 6446.9546 12255.4184 5060.8678 263.3107 -113391.8332 1197.4355 1.5200 0.0000 35279.8654 -52886.4608 309.1002 -88166.3262 -52698.5929 309.7531 -12727.1513 -354.0036 456148.5446 -3.3175 -7.4439 SMD 3247300 -21.5453 -7.86766 -24.9838 0 0 -146.682 PRESSURE: 3247300 -11070.7 -262.811 -76.3147 -262.811 -12012.4 -213.748 -64.8857 -204.795 -13456.4 GPRESSURE: 3247300 1045.63 -125.866 40.0496 -46.4112 434.06 77.5799 25.5823 -17.6741 -1223 PRESSAVG: 3247300 979.489 -28.0565 -13.9734 -28.0565 396.864 5.07353 -1.86229 4.26377 -1400.53 GPRESSAVG: 3247300 981.238 -32.6239 -0.308718 -24.0901 397.498 5.8615 -0.0834462 11.8799 -1400.14 ENERGY: 3247300 6443.7810 12306.2871 5012.1169 261.7261 -113575.1189 1280.2311 0.9932 0.0000 35347.1266 -52922.8569 309.6895 -88269.9835 -52742.4876 310.1595 -12179.8326 85.5629 455240.6061 -8.0579 -7.1358 SMD 3247400 -21.3777 -7.86929 -25.0513 0 0 -142.067 PRESSURE: 3247400 -10443.6 -183.836 -263.077 -183.836 -12190.4 58.4618 -256.579 69.3676 -13175 GPRESSURE: 3247400 1182.64 -21.2227 -342.78 134.238 283.99 74.6366 -310.711 118.892 -1433.45 PRESSAVG: 3247400 847.69 -71.8411 10.0402 -71.8411 488.766 -17.9397 20.3883 -8.32011 -1322.17 GPRESSAVG: 3247400 838.562 -63.4939 -4.12359 -69.7217 491.967 -13.4319 19.3223 -25.8021 -1316.77 ENERGY: 3247400 6330.3070 12397.5530 5089.5351 247.2680 -113353.7220 1154.5944 0.6504 0.0000 35250.7813 -52883.0328 308.8454 -88133.8141 -52699.5417 310.5712 -11936.3248 11.0580 456090.0875 4.7627 4.5864 SMD 3247500 -21.7982 -8.13787 -25.3328 0 0 -122.578 PRESSURE: 3247500 -11824.2 -131.676 14.9373 -131.676 -12022.3 -240.207 27.361 -240.426 -13404.4 GPRESSURE: 3247500 429.501 -27.1915 -167.467 -9.18448 147.599 -122.303 -5.35822 9.29098 -1723.98 PRESSAVG: 3247500 933.109 -57.3431 -9.7991 -57.3431 382.814 -57.1805 -6.36867 -51.49 -1316.68 GPRESSAVG: 3247500 937.217 -49.0472 -8.31684 -62.5494 379.258 -61.1237 -5.79546 -49.2518 -1321.41 ENERGY: 3247500 6308.3945 12290.9822 5078.7327 256.4786 -113504.8305 1244.6473 0.6252 0.0000 35518.5876 -52806.3824 311.1918 -88324.9700 -52611.9479 310.7576 -12416.9871 -382.2944 456694.5463 -0.2511 -1.6463 SMD 3247600 -22.0003 -8.45717 -25.5267 0 0 -109.17 PRESSURE: 3247600 -11242.5 91.2778 89.9133 91.2778 -11504.3 -97.0132 99.7419 -86.6866 -12967.2 GPRESSURE: 3247600 967.492 1.10742 135.305 22.6867 819.038 -159.214 192.807 -10.9577 -871.637 PRESSAVG: 3247600 833.943 78.8288 59.1111 78.8288 475.711 59.2881 73.2448 61.7865 -1303.27 GPRESSAVG: 3247600 843.8 56.8663 70.7607 83.2288 472.419 56.897 67.5639 64.894 -1303.4 ENERGY: 3247600 6348.6046 12354.4548 5060.9912 259.5761 -113708.2589 1545.3773 1.4112 0.0000 35439.6920 -52698.1518 310.5005 -88137.8438 -52509.4260 310.6540 -11904.6789 304.9646 455927.7211 2.1293 4.2715 SMD 3247700 -21.609 -8.28078 -25.5627 0 0 -106.743 PRESSURE: 3247700 -11120.9 -276.317 26.3749 -276.317 -11827.7 -11.2244 46.8696 -4.52298 -13525.9 GPRESSURE: 3247700 641.212 -196.698 -282.164 12.3794 246.009 61.4224 67.1984 -177.379 -1587.52 PRESSAVG: 3247700 1028.16 -34.7473 78.5511 -34.7473 326.65 -82.5852 92.9471 -76.0944 -1286.08 GPRESSAVG: 3247700 1016.93 -22.4786 72.158 -42.4058 331.428 -75.4306 101.526 -81.0203 -1284.05 ENERGY: 3247700 6328.1787 12365.7859 5111.0471 263.3729 -113421.2705 1186.7355 0.9032 0.0000 35439.3397 -52725.9077 310.4975 -88165.2474 -52544.6537 310.7878 -12158.1729 -233.4316 456459.3817 22.9085 21.4360 SMD 3247800 -21.518 -8.07014 -25.4238 0 0 -116.459 PRESSURE: 3247800 -11124.6 39.3321 145.296 39.3321 -11993.4 -253.991 159.068 -254.975 -13087.2 GPRESSURE: 3247800 1045.7 30.1155 -153.091 -109.695 395.172 -148.424 171.734 -219.146 -735.327 PRESSAVG: 3247800 920.753 -100.762 94.7544 -100.762 442.379 -118.296 111.409 -114.148 -1334.6 GPRESSAVG: 3247800 933.508 -104.253 86.9772 -92.7726 443.243 -124.161 117.848 -104.191 -1335.25 ENERGY: 3247800 6346.3821 12229.6949 5051.1529 251.3287 -113900.0552 1665.9514 0.4818 0.0000 35566.2984 -52788.7649 311.6098 -88355.0634 -52603.2840 311.4246 -12068.3887 235.1825 455112.9988 9.5095 13.8322 SMD 3247900 -21.6305 -8.2688 -25.1936 0 0 -132.522 PRESSURE: 3247900 -11378.2 63.3063 127.787 63.3063 -12377 218.828 145.51 208.564 -13881.6 GPRESSURE: 3247900 708.19 -167.473 -26.7887 -66.4461 81.8118 167.582 146.865 -18.9305 -1420.5 PRESSAVG: 3247900 949.542 -92.0698 64.4009 -92.0698 310.3 -28.3328 81.443 -33.8626 -1219.45 GPRESSAVG: 3247900 947.589 -87.9498 68.1284 -96.0699 317.275 -36.0105 71.0896 -37.259 -1214.92 ENERGY: 3247900 6338.5456 12454.0111 5014.8336 254.3814 -113412.3685 1193.3729 0.6693 0.0000 35329.2652 -52827.2894 309.5330 -88156.5546 -52639.9911 311.4984 -12545.5941 -210.1656 456292.4518 13.4631 16.6481 SMD 3248000 -21.6867 -8.37524 -25.9879 0 0 -77.4067 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3248000 -11059.2 126.969 -209.54 126.969 -12196 146.611 -183.48 138.178 -13816.9 GPRESSURE: 3248000 988.089 148.524 -89.6413 -2.38425 67.2288 183.301 -56.3479 -129.645 -1620.58 PRESSAVG: 3248000 968.664 -1.90906 -8.98367 -1.90906 259.432 4.07083 9.08881 -10.1461 -1255.86 GPRESSAVG: 3248000 960.514 -8.1472 -5.19939 6.92496 253.542 13.0925 21.086 -14.5112 -1269.96 TIMING: 3248000 CPU: 75574.7, 0.0231844/step Wall: 75574.7, 0.0231844/step, 17.7232 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3248000 6267.6826 12347.5050 5018.4831 260.5519 -113126.8316 1133.4956 2.0414 0.0000 35282.6991 -52814.3729 309.1251 -88097.0719 -52623.3213 309.8828 -12357.3627 -188.4224 457020.2882 -9.2540 -18.6335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3248000 WRITING COORDINATES TO DCD FILE AT STEP 3248000 WRITING COORDINATES TO RESTART FILE AT STEP 3248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3248000 FINISHED WRITING RESTART VELOCITIES SMD 3248100 -21.6392 -8.68514 -25.9179 0 0 -82.3417 PRESSURE: 3248100 -11153.4 294.631 120.118 294.631 -11889.6 -354.349 146.249 -366.641 -13278 GPRESSURE: 3248100 1124.64 52.0956 86.7972 75.5025 320.46 -189.197 -0.759612 -195.151 -986.246 PRESSAVG: 3248100 893.905 -66.1144 30.6741 -66.1144 236.122 -11.9278 56.6522 -23.8103 -1143.49 GPRESSAVG: 3248100 896.246 -60.7312 37.617 -63.0936 235.1 -9.95446 45.7363 -12.7847 -1142.85 ENERGY: 3248100 6280.3332 12321.5882 5046.9780 234.3698 -113771.8455 1494.6124 2.1584 0.0000 35603.9680 -52787.8375 311.9398 -88391.8055 -52600.2470 309.9192 -12107.0063 152.9514 455369.9018 -4.4887 -3.8337 SMD 3248200 -21.4094 -8.36082 -25.8081 0 0 -90.0395 PRESSURE: 3248200 -11115.3 -24.3535 244.804 -24.3535 -11641.1 57.9458 257.6 54.7694 -13017.7 GPRESSURE: 3248200 866.349 -173.578 81.2156 57.2316 513.989 81.8105 86.7094 65.3998 -802.617 PRESSAVG: 3248200 927.936 6.78616 40.0664 6.78616 222.171 -19.1093 61.0986 -25.2462 -1128.99 GPRESSAVG: 3248200 925.889 6.37428 37.9928 3.49391 224.502 -14.5283 46.7258 -29.9128 -1129.46 ENERGY: 3248200 6317.1502 12259.1639 5073.2408 244.7321 -113440.4890 1289.3894 0.3951 0.0000 35571.1151 -52685.3025 311.6520 -88256.4176 -52502.8425 310.5350 -11924.7088 192.5738 455717.8254 7.0399 6.9785 LDB: ============= START OF LOAD BALANCING ============== 75623.8 LDB: ============== END OF LOAD BALANCING =============== 75623.8 SMD 3248300 -21.8329 -8.26066 -26.0145 0 0 -75.7687 PRESSURE: 3248300 -11187.5 -20.7323 65.6057 -20.7323 -11490.2 -90.6609 85.4055 -109.758 -13282.5 GPRESSURE: 3248300 667.129 -79.7613 227.309 27.796 553.611 -112.646 36.069 12.2496 -1241.64 PRESSAVG: 3248300 798.744 -52.6004 75.4352 -52.6004 402.036 56.8674 92.2296 45.8869 -1062.33 GPRESSAVG: 3248300 802.623 -56.5147 69.9251 -55.0638 395.893 48.9645 108.3 50.5661 -1057.36 ENERGY: 3248300 6421.9409 12389.5168 5034.4427 251.6396 -113263.6510 1135.0966 1.2730 0.0000 35329.5006 -52700.2408 309.5351 -88029.7415 -52517.4619 310.8404 -11986.7352 -6.9674 456408.5907 46.1498 47.0505 LDB: ============= START OF LOAD BALANCING ============== 75626.2 LDB: TIME 75626.2 LOAD: AVG 1.54693 MAX 1.59861 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26422 LDB: TIME 75626.2 LOAD: AVG 1.54693 MAX 1.59861 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26422 LDB: ============== END OF LOAD BALANCING =============== 75626.2 SMD 3248400 -21.6309 -7.99424 -25.8626 0 0 -86.3895 PRESSURE: 3248400 -11603.5 -29.0576 -51.5996 -29.0576 -12512 -71.5277 -35.362 -83.2343 -13465.2 GPRESSURE: 3248400 406.453 -40.1933 0.729351 1.50872 -37.036 -41.5124 -95.2029 -100.842 -1511.49 PRESSAVG: 3248400 745.963 -17.3801 -47.484 -17.3801 281.87 106.723 -34.1567 87.6449 -1141.06 GPRESSAVG: 3248400 744.156 -12.034 -44.597 -20.5375 294.75 110.781 -30.4582 83.0039 -1140.86 ENERGY: 3248400 6347.9576 12305.9601 5065.4062 250.8886 -113415.1398 1036.8219 1.0709 0.0000 35694.7697 -52712.2649 312.7354 -88407.0346 -52522.7402 310.3502 -12526.8882 -380.6917 456778.0661 -37.7422 -33.9859 SMD 3248500 -22.2546 -7.81389 -25.8543 0 0 -87.0357 PRESSURE: 3248500 -10946.2 -212.406 217.107 -212.406 -11296.1 -60.5417 228.706 -66.2594 -13092.4 GPRESSURE: 3248500 1335.2 -127.459 79.8743 -164.666 854.012 -3.22729 56.226 -43.5167 -969.532 PRESSAVG: 3248500 826.436 -29.6079 59.8139 -29.6079 320.303 65.8623 76.0863 57.6748 -1126.43 GPRESSAVG: 3248500 828.598 -37.3023 55.41 -22.9989 315.943 58.1719 68.1273 56.8369 -1130.63 ENERGY: 3248500 6347.4447 12441.5352 5087.6759 250.7169 -113575.9277 1434.9599 0.7068 0.0000 35235.6897 -52777.1986 308.7132 -88012.8883 -52590.0703 311.0037 -11778.2396 406.5606 456158.2619 6.7700 4.6375 SMD 3248600 -22.0721 -7.58114 -25.6063 0 0 -104.34 PRESSURE: 3248600 -11386.1 -156.035 -45.4202 -156.035 -12171.8 102.17 -52.8443 92.2187 -13190.8 GPRESSURE: 3248600 666.621 16.3065 -287.135 -64.938 413.484 126.786 -233.136 -33.198 -980.503 PRESSAVG: 3248600 881.345 -72.2659 -56.4496 -72.2659 267.174 79.1566 -51.7604 71.5036 -1174.97 GPRESSAVG: 3248600 886.252 -70.7791 -55.691 -76.6625 260.764 81.6327 -51.9586 68.5733 -1167.82 ENERGY: 3248600 6414.9248 12296.6582 5118.1274 262.2369 -113690.2832 1364.1848 0.6347 0.0000 35476.0502 -52757.4663 310.8191 -88233.5164 -52576.2076 311.0683 -12249.5714 33.2007 455900.6821 -8.8169 -6.9335 SMD 3248700 -22.0713 -7.46677 -25.7994 0 0 -90.9881 PRESSURE: 3248700 -10912.5 -518.623 304.664 -518.623 -12224 44.8669 294.389 39.2588 -12867.8 GPRESSURE: 3248700 723.573 -320.783 187.423 -368.426 307.773 -62.1177 139.248 -4.30344 -1298.44 PRESSAVG: 3248700 871.724 -186.902 -37.1449 -186.902 304.406 -91.6904 -45.5543 -96.598 -1116.33 GPRESSAVG: 3248700 865.528 -192.16 -38.806 -182.832 301.401 -85.6292 -38.0725 -100.131 -1121.57 ENERGY: 3248700 6374.8249 12475.7903 5123.8432 265.9319 -113151.8074 933.2147 0.4264 0.0000 35303.9508 -52673.8252 309.3113 -87977.7760 -52482.4718 311.0846 -12001.4315 -89.0302 456323.6942 19.9345 15.1185 SMD 3248800 -22.0321 -7.62304 -25.2711 0 0 -127.766 PRESSURE: 3248800 -10881.8 -292.058 185.202 -292.058 -12488.4 -90.7443 186.028 -103.192 -13177.5 GPRESSURE: 3248800 1175.59 -226.117 15.9186 -352.696 -72.6838 -8.43031 212.909 -157.16 -1160.51 PRESSAVG: 3248800 914.217 -20.711 79.0035 -20.711 211.62 63.6163 72.4636 53.0191 -1080.97 GPRESSAVG: 3248800 914.942 -18.0719 91.1623 -17.5003 224.181 55.7332 65.4715 64.8383 -1078.5 ENERGY: 3248800 6411.4747 12317.9172 5059.5645 249.0782 -113424.1917 1257.9709 0.4152 0.0000 35419.7199 -52708.0511 310.3256 -88127.7709 -52526.7521 310.7602 -12182.5698 -19.2024 455702.0945 14.9550 20.2067 SMD 3248900 -21.3033 -7.00094 -25.3578 0 0 -121.808 PRESSURE: 3248900 -11714.1 15.3354 -396.5 15.3354 -11872.9 -354.414 -396.951 -366.198 -13040.3 GPRESSURE: 3248900 613.694 -81.8764 -166.564 -105.392 452.78 -280.773 -362.164 -353.575 -865.029 PRESSAVG: 3248900 823.927 -17.4602 -8.20867 -17.4602 231.373 -31.0216 -6.57433 -39.4189 -1061.55 GPRESSAVG: 3248900 830.938 -19.0497 -9.8415 -27.5053 226.795 -32.2466 0.879859 -46.3943 -1060.25 ENERGY: 3248900 6352.3943 12351.7279 5073.5605 257.6305 -113209.1791 1075.7387 0.4255 0.0000 35386.3598 -52711.3418 310.0333 -88097.7016 -52521.8559 310.2740 -12209.0884 67.1486 455458.5232 -2.0843 -0.8391 SMD 3249000 -20.5447 -6.51641 -25.0322 0 0 -144.501 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3249000 -11363.9 -23.192 92.8407 -23.192 -12736.7 -159.194 109.147 -169.124 -13811.3 GPRESSURE: 3249000 628.721 -6.17588 13.6642 -37.2135 -348.695 -172.758 -109.395 -111.506 -1767.08 PRESSAVG: 3249000 804.283 2.12192 39.419 2.12192 245.766 16.6233 51.3749 5.93699 -1024.83 GPRESSAVG: 3249000 798.211 7.13813 26.9532 -1.82334 246.786 23.4584 51.5197 0.778021 -1026.13 TIMING: 3249000 CPU: 75598.2, 0.0234288/step Wall: 75598.2, 0.0234288/step, 17.9035 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3249000 6318.3398 12332.4686 5052.7528 261.9216 -113090.4183 842.5252 0.7022 0.0000 35541.4031 -52740.3050 311.3917 -88281.7081 -52550.9699 310.1961 -12637.3187 -495.6831 456126.9973 8.4050 6.2880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3249000 WRITING COORDINATES TO DCD FILE AT STEP 3249000 WRITING COORDINATES TO RESTART FILE AT STEP 3249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3249000 FINISHED WRITING RESTART VELOCITIES SMD 3249100 -20.155 -6.01689 -24.9937 0 0 -147.248 PRESSURE: 3249100 -11012.1 14.7787 -121.581 14.7787 -12029.4 -196.444 -101.267 -206.913 -12719.2 GPRESSURE: 3249100 1216.57 -57.0365 -140.465 -134.146 412.03 -205.955 -165.147 -138.601 -716.812 PRESSAVG: 3249100 846.262 2.86141 -41.9558 2.86141 302.933 -36.2621 -27.4734 -47.7176 -1088.13 GPRESSAVG: 3249100 840.564 5.42664 -27.5289 7.04629 302.998 -46.4134 -27.4153 -34.5294 -1089.89 ENERGY: 3249100 6371.0771 12377.4969 5106.5342 261.2786 -113667.4963 1398.5379 1.5854 0.0000 35445.3777 -52705.6086 310.5504 -88150.9863 -52523.6538 310.9908 -11920.2359 303.9302 455058.7008 20.3536 17.8895 SMD 3249200 -20.5062 -5.83713 -24.727 0 0 -165.846 PRESSURE: 3249200 -11726.9 -86.7249 196.286 -86.7249 -12242.8 -184.294 217.787 -195.384 -12913.9 GPRESSURE: 3249200 743.346 -341.207 156.877 -225.115 411.798 -113.194 123.789 -70.8997 -1083.37 PRESSAVG: 3249200 780.157 -39.89 47.9935 -39.89 267.644 -2.32465 69.2849 -12.351 -1069.1 GPRESSAVG: 3249200 783.14 -43.1412 42.8826 -28.9673 267.837 2.43461 56.9715 -11.5709 -1072.07 ENERGY: 3249200 6388.2347 12336.9404 5026.0492 247.4592 -113533.5482 1291.6850 1.5812 0.0000 35528.6472 -52712.9512 311.2799 -88241.5984 -52524.4343 310.7080 -12294.5453 23.9251 455880.5465 -7.1005 -7.0314 SMD 3249300 -20.9539 -6.07261 -24.9872 0 0 -147.834 PRESSURE: 3249300 -11558.3 121.623 276.64 121.623 -11256.1 124.221 286.534 121.116 -12886.8 GPRESSURE: 3249300 532.053 7.51711 116.22 -5.51681 671.771 -48.4052 147.594 -134.606 -1096.49 PRESSAVG: 3249300 601.696 -137.57 17.4795 -137.57 477.68 144.886 32.973 138.876 -1073.21 GPRESSAVG: 3249300 605.54 -133.696 13.6199 -153.11 472.87 144.195 32.9326 135.876 -1073.53 ENERGY: 3249300 6331.5995 12408.2742 5037.7722 244.0371 -113422.4139 1255.8667 1.4237 0.0000 35303.4837 -52839.9569 309.3072 -88143.4406 -52656.1639 310.2221 -11900.4100 35.7794 455933.2829 2.0537 1.6266 SMD 3249400 -20.8446 -6.49949 -24.6949 0 0 -168.219 PRESSURE: 3249400 -12211.8 -38.0818 3.65634 -38.0818 -12062 -294.599 8.35061 -303.911 -13728.5 GPRESSURE: 3249400 59.1823 115.39 -12.7423 -15.702 125.106 -85.7268 -111.752 -80.4372 -1782.23 PRESSAVG: 3249400 711.989 -60.5448 70.1045 -60.5448 482.36 -26.8486 77.695 -31.622 -1038.45 GPRESSAVG: 3249400 717.139 -57.2228 68.7618 -61.3093 477.944 -28.3428 86.4487 -32.0842 -1035.01 ENERGY: 3249400 6353.0421 12353.6966 5001.0051 260.5421 -113363.2917 1150.7499 1.3624 0.0000 35350.1186 -52892.7749 309.7158 -88242.8935 -52703.1415 310.4008 -12667.4444 -532.6469 456887.2760 51.9666 53.3584 SMD 3249500 -20.7623 -7.11223 -24.9757 0 0 -148.774 PRESSURE: 3249500 -10881.4 -362.571 139.193 -362.571 -11681.9 -49.543 142.269 -77.115 -13105.1 GPRESSURE: 3249500 1256.25 96.1578 29.1643 7.19263 643.644 133.36 95.5024 -89.097 -907.908 PRESSAVG: 3249500 690.24 10.4579 -4.33702 10.4579 357.184 -75.3979 -0.139658 -93.2867 -1070.94 GPRESSAVG: 3249500 691.486 6.09162 -0.629675 16.7484 367.966 -74.227 1.41078 -95.9946 -1069.01 ENERGY: 3249500 6309.2260 12359.8862 5088.8702 266.9975 -113643.6295 1371.6652 2.0493 0.0000 35277.1857 -52967.7493 309.0768 -88244.9350 -52785.2237 309.4866 -11889.4857 330.6617 456109.4510 -7.8383 -3.1866 SMD 3249600 -21.1965 -7.58307 -25.2114 0 0 -132.47 PRESSURE: 3249600 -11207.2 -16.6223 117.576 -16.6223 -11683.7 138.903 118.873 114.904 -13653.5 GPRESSURE: 3249600 962.715 -126.717 -39.4768 -34.6542 451.663 9.6639 -31.6867 35.0584 -1291.71 PRESSAVG: 3249600 733.774 -19.021 82.6639 -19.021 523.956 67.7675 83.3662 42.0226 -1245.91 GPRESSAVG: 3249600 727.025 -25.3411 76.0548 -13.0803 517.009 74.6615 73.7815 38.0064 -1241.45 ENERGY: 3249600 6317.8970 12351.6196 4974.5448 245.7366 -113568.3459 1393.9747 3.0860 0.0000 35319.3368 -52962.1505 309.4461 -88281.4873 -52777.4691 309.0051 -12181.4688 40.8900 455834.7620 3.9407 0.8605 SMD 3249700 -21.7891 -8.31651 -25.4166 0 0 -118.279 PRESSURE: 3249700 -11523.8 -133.947 397.863 -133.947 -11749.7 45.3619 413.744 22.8612 -13225 GPRESSURE: 3249700 571.624 -193.085 46.9745 -279.302 694.717 -114.661 215.311 -54.653 -1106.28 PRESSAVG: 3249700 803.8 -28.9592 212.717 -28.9592 352.285 -17.0364 219.436 -41.8863 -1174.48 GPRESSAVG: 3249700 804.167 -31.8098 212.348 -25.907 357.682 -26.6392 221.722 -29.2715 -1179.09 ENERGY: 3249700 6366.7335 12250.6914 5019.0132 268.8526 -113383.6476 1312.9619 3.2201 0.0000 35182.4225 -52979.7525 308.2465 -88162.1749 -52799.1952 309.4182 -12166.1404 53.3536 457207.9300 -6.1308 -5.7456 SMD 3249800 -21.9266 -8.11454 -25.716 0 0 -97.5496 PRESSURE: 3249800 -11391.4 -525.649 68.4596 -525.649 -11770.9 -388.872 97.0157 -412.477 -13591.9 GPRESSURE: 3249800 486.633 -220.588 106.231 -282.377 247.987 -165.822 179.721 -375.02 -1610.55 PRESSAVG: 3249800 655.671 -47.7645 72.5502 -47.7645 435.847 36.4502 94.4685 14.2364 -1043.22 GPRESSAVG: 3249800 655.843 -36.1806 72.8471 -54.1618 434.404 43.4491 90.041 10.628 -1042.71 ENERGY: 3249800 6408.3289 12291.7257 5068.6278 257.3256 -113323.5936 1068.5052 2.8158 0.0000 35243.0871 -52983.1776 308.7780 -88226.2647 -52797.7125 308.9623 -12251.4158 -291.9776 456837.4736 16.0999 15.8445 SMD 3249900 -22.0677 -7.90044 -25.624 0 0 -104.008 PRESSURE: 3249900 -10877.9 356.473 20.8598 356.473 -12362.1 -115.206 34.3887 -142.603 -12665.9 GPRESSURE: 3249900 1060.65 316.866 -33.8319 299.235 388.744 -33.3133 132.567 -28.8189 -628.847 PRESSAVG: 3249900 755.018 15.6178 84.3671 15.6178 355.67 -9.61153 100.987 -36.7328 -1050.66 GPRESSAVG: 3249900 756.075 21.0387 86.0601 10.4842 357.164 -5.79843 113.839 -45.8145 -1046.38 ENERGY: 3249900 6334.4589 12299.3191 5031.6034 257.8475 -113654.9439 1418.6186 2.2357 0.0000 35435.2843 -52875.5765 310.4619 -88310.8608 -52685.6027 309.0473 -11968.6190 273.5169 455044.4988 20.0103 22.2850 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3250000 -21.6581 -7.78732 -25.5853 0 0 -106.766 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3250000 -11419.6 103.421 179.846 103.421 -12472.7 30.2535 193.431 11.122 -13530.7 GPRESSURE: 3250000 574.156 36.6375 209.29 168.339 48.8184 -57.6053 228.625 -99.3471 -1440.58 PRESSAVG: 3250000 768.083 51.5796 137.799 51.5796 339.794 103.54 154.621 81.3153 -1046.76 GPRESSAVG: 3250000 773.048 41.1986 137.346 57.2848 332.629 106.769 143.934 83.0289 -1052.68 TIMING: 3250000 CPU: 75621.6, 0.0233987/step Wall: 75621.6, 0.0233987/step, 17.874 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3250000 6307.5560 12452.6005 5086.9358 257.8963 -113414.4128 1154.9807 1.9300 0.0000 35294.8134 -52857.7000 309.2312 -88152.5134 -52673.9909 310.3729 -12474.3645 -272.5356 455632.8165 20.3736 17.6659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250000 WRITING COORDINATES TO DCD FILE AT STEP 3250000 WRITING COORDINATES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART VELOCITIES SMD 3250100 -21.8019 -7.51316 -25.316 0 0 -125.546 PRESSURE: 3250100 -11688.7 134.266 126.537 134.266 -12100.9 98.0093 138.407 86.235 -13575.4 GPRESSURE: 3250100 671.726 58.5184 270.708 -44.34 527.218 163.453 220.959 -121.254 -1187.29 PRESSAVG: 3250100 830.019 83.3414 119.073 83.3414 231.029 180.504 129.803 166.529 -1063.71 GPRESSAVG: 3250100 832.784 79.7964 118.606 89.1991 239.91 174.418 134.505 163.119 -1063.33 ENERGY: 3250100 6404.0937 12428.7766 5033.1804 250.1274 -113410.4681 1204.3648 0.8894 0.0000 35180.5058 -52908.5301 308.2297 -88089.0359 -52729.4477 310.2248 -12455.0057 3.8860 456229.1835 -0.8869 3.1227 SMD 3250200 -22.0044 -7.34449 -25.1956 0 0 -133.982 PRESSURE: 3250200 -12388.3 478.036 93.1825 478.036 -12144.5 89.9201 91.1427 81.603 -13416.3 GPRESSURE: 3250200 124.208 183.377 76.6343 207.669 323.777 -138.535 -112.068 -260.123 -1263.95 PRESSAVG: 3250200 811.312 62.1301 22.9157 62.1301 292.732 163.193 23.2799 153.489 -1090.66 GPRESSAVG: 3250200 813.212 59.1433 24.8441 63.3225 286.868 172.387 28.0779 145.321 -1092.14 ENERGY: 3250200 6390.7403 12542.6014 5113.7550 263.2683 -113479.5623 1230.5811 1.9666 0.0000 35176.4082 -52760.2415 308.1938 -87936.6496 -52577.1646 309.0037 -12649.6779 -271.9878 456146.0356 4.4628 2.6474 SMD 3250300 -21.748 -7.31155 -25.288 0 0 -127.631 PRESSURE: 3250300 -11757.3 291.397 85.4024 291.397 -12315 282.829 78.0424 274.256 -13031.1 GPRESSURE: 3250300 613.239 136.9 102.069 166.669 467.092 -69.256 51.6904 -44.248 -656.347 PRESSAVG: 3250300 790.44 101.327 157.419 101.327 304.825 141.492 152.811 134.83 -1039.84 GPRESSAVG: 3250300 785.522 104.221 161.99 96.5611 294.845 130.17 147.954 146.706 -1039.27 ENERGY: 3250300 6430.7047 12391.1114 5045.4432 256.7185 -113752.0342 1450.5019 1.6478 0.0000 35422.6208 -52753.2860 310.3510 -88175.9067 -52562.3853 310.8869 -12367.8081 141.3280 456290.3350 18.4744 13.6983 SMD 3250400 -21.3593 -7.3351 -24.98 0 0 -149.105 PRESSURE: 3250400 -11538.4 -17.0725 27.1383 -17.0725 -12113.8 494.143 34.4837 487.823 -13296 GPRESSURE: 3250400 643.438 7.38913 99.6161 92.2144 152.572 568.336 226.427 341.169 -1107.84 PRESSAVG: 3250400 800.625 43.308 60.026 43.308 302.136 161.718 59.197 158.661 -1078.39 GPRESSAVG: 3250400 789.067 47.8034 60.2825 43.2459 310.89 163.524 56.5558 161.042 -1081.67 ENERGY: 3250400 6401.0510 12336.0313 5088.4841 251.1403 -113661.0515 1267.2763 2.3680 0.0000 35565.6951 -52749.0054 311.6045 -88314.7005 -52557.1279 310.4664 -12316.0660 -103.9445 455231.7906 8.1247 6.0959 SMD 3250500 -21.765 -6.94099 -25.2027 0 0 -133.701 PRESSURE: 3250500 -11221.3 -177.894 258.099 -177.894 -11723 166.743 265.58 157.941 -12884 GPRESSURE: 3250500 944.834 -178.861 52.6927 -137.695 208.99 157.484 60.7288 37.2615 -936.954 PRESSAVG: 3250500 836.2 5.24875 65.6427 5.24875 365.295 48.6956 70.6493 40.3276 -1132.12 GPRESSAVG: 3250500 830.693 -2.70115 65.6714 4.23636 366.275 45.0281 77.5976 43.6782 -1125 ENERGY: 3250500 6422.4653 12308.4992 5045.8947 248.5152 -113431.1454 1151.6217 1.7200 0.0000 35501.2427 -52751.1867 311.0398 -88252.4294 -52567.5586 311.2917 -11942.7643 72.2900 455669.6891 23.1241 23.9884 SMD 3250600 -21.913 -7.31581 -25.0835 0 0 -142.048 PRESSURE: 3250600 -10744.3 354.323 53.4622 354.323 -11725.7 42.9391 51.5334 30.5878 -13389.4 GPRESSURE: 3250600 1107.21 317.054 211.359 74.5283 289.666 -94.4907 46.0992 -62.5842 -1250.36 PRESSAVG: 3250600 765.873 32.1369 84.4996 32.1369 303.54 15.7927 88.9647 5.27101 -1112.06 GPRESSAVG: 3250600 777.934 36.0962 74.7982 44.0654 300.977 14.6261 94.0722 5.95545 -1108.22 ENERGY: 3250600 6394.5871 12214.1507 5101.0106 273.6682 -113495.3861 1203.8133 1.7086 0.0000 35510.9122 -52795.5355 311.1245 -88306.4477 -52613.4435 310.2380 -11953.1360 48.8369 456292.8468 -14.2148 -9.7683 SMD 3250700 -22.1357 -7.50595 -25.483 0 0 -114.361 PRESSURE: 3250700 -11337.3 -62.7901 17.5904 -62.7901 -12412.2 118.684 9.51642 109.491 -13607.5 GPRESSURE: 3250700 769.624 -156.044 -247.881 28.3633 197.023 236.059 -76.9121 139.067 -1486.63 PRESSAVG: 3250700 793.922 -13.1764 -79.9161 -13.1764 377.445 12.7248 -84.5749 0.577944 -1156.06 GPRESSAVG: 3250700 802.666 -7.75113 -72.1433 -30.4781 382.07 13.0853 -91.6355 -2.01214 -1156.4 ENERGY: 3250700 6395.7548 12336.2377 5043.6596 271.5609 -113355.7925 1223.7430 0.8970 0.0000 35280.1046 -52803.8350 309.1023 -88083.9396 -52617.0391 310.4506 -12452.3260 -173.3264 454671.2681 5.1036 9.4468 SMD 3250800 -22.3317 -7.71152 -25.3769 0 0 -121.803 PRESSURE: 3250800 -11926.3 175.148 102.672 175.148 -11945.2 -19.1851 103.868 -19.3431 -13146 GPRESSURE: 3250800 449.724 209.922 -47.42 138.739 326.155 118.274 31.5654 95.4696 -1127.78 PRESSAVG: 3250800 721.409 -82.5783 64.0838 -82.5783 500.783 3.0599 57.4251 -2.00576 -1241.1 GPRESSAVG: 3250800 716.889 -89.5741 53.0583 -80.3126 508.512 10.9976 52.7213 -0.204895 -1249.02 ENERGY: 3250800 6374.5785 12322.2472 5001.9756 275.0482 -113296.1453 1152.9935 0.3272 0.0000 35397.9043 -52771.0707 310.1344 -88168.9750 -52580.9254 310.3207 -12339.1764 -117.2992 455514.7342 -6.3017 -7.8742 SMD 3250900 -22.3927 -7.6231 -25.6994 0 0 -99.4652 PRESSURE: 3250900 -11827.7 308.22 124.393 308.22 -11869.7 -28.8703 124.862 -30.9539 -13167.2 GPRESSURE: 3250900 674.249 112.831 -46.4279 165.874 664.173 43.4823 64.2372 -89.6572 -925.37 PRESSAVG: 3250900 657.612 6.03191 -6.58639 6.03191 477.58 0.422491 -6.83678 -2.24753 -1087.58 GPRESSAVG: 3250900 659.263 3.00557 -0.358867 13.1001 472.132 -10.9915 -1.01469 -0.412754 -1088.69 ENERGY: 3250900 6416.7007 12336.2296 5068.5801 243.9005 -113709.1911 1376.9568 0.3707 0.0000 35269.8089 -52996.6437 309.0121 -88266.4526 -52808.4024 309.8025 -12288.2180 137.6841 455504.0809 15.8720 14.2343 SMD 3251000 -21.8804 -7.96904 -25.5526 0 0 -109.735 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3251000 -10985.7 96.5451 132.345 96.5451 -12130.7 -163.738 123.242 -164.297 -13347.3 GPRESSURE: 3251000 1056.2 80.0077 -33.4126 116.077 379.832 3.64407 -112.959 -125.874 -1008.85 PRESSAVG: 3251000 666.323 -13.3277 145.508 -13.3277 528.315 -58.3114 143.398 -59.548 -1088.68 GPRESSAVG: 3251000 670.255 -13.0272 144.51 -18.9557 523.181 -52.2373 146.216 -71.6694 -1087.25 TIMING: 3251000 CPU: 75644.8, 0.023243/step Wall: 75644.8, 0.023243/step, 17.7486 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3251000 6440.1832 12274.9346 5112.4824 244.4528 -113577.2329 1208.0883 0.5242 0.0000 35285.1990 -53011.3685 309.1470 -88296.5675 -52822.6689 309.3767 -12154.5893 142.3943 454670.5617 35.3183 35.3969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3251000 WRITING COORDINATES TO DCD FILE AT STEP 3251000 WRITING COORDINATES TO RESTART FILE AT STEP 3251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3251000 FINISHED WRITING RESTART VELOCITIES SMD 3251100 -21.5517 -8.09255 -25.8872 0 0 -86.5558 PRESSURE: 3251100 -10848.7 324.719 363.209 324.719 -11692.9 -59.0082 350.682 -59.5343 -12710.6 GPRESSURE: 3251100 1267.43 128.794 262.194 12.146 702.027 -190.626 212.963 -34.7775 -595.607 PRESSAVG: 3251100 595.498 -44.7624 112.409 -44.7624 463.042 -12.3766 102.555 -13.2339 -1014.66 GPRESSAVG: 3251100 590.324 -46.6999 113.371 -47.9355 459.929 -18.6785 100.861 -5.41078 -1014.15 ENERGY: 3251100 6339.5119 12380.3369 5075.5410 258.7300 -113595.2416 1364.1623 1.2888 0.0000 35145.2479 -53030.4229 307.9208 -88175.6708 -52848.6510 309.5489 -11750.6998 457.9508 454778.3181 14.6279 12.0339 SMD 3251200 -21.7417 -8.12815 -25.3386 0 0 -124.74 PRESSURE: 3251200 -11968.9 307.74 230.235 307.74 -12064.1 33.6701 222.651 27.5256 -13504 GPRESSURE: 3251200 447.117 212.753 57.9949 188.285 103.157 13.6335 8.83124 -9.63456 -1491.88 PRESSAVG: 3251200 744.54 59.0867 241.229 59.0867 359.374 -55.5053 230.589 -56.5683 -1094.07 GPRESSAVG: 3251200 749.282 64.8366 236.391 58.0036 360.73 -46.9745 230.648 -59.8934 -1097.01 ENERGY: 3251200 6483.6083 12219.4387 5047.4058 242.2512 -113424.9664 1107.5164 1.6642 0.0000 35300.4611 -53022.6207 309.2807 -88323.0818 -52838.8404 309.6462 -12512.3352 -313.8689 455117.0010 3.2818 4.3330 SMD 3251300 -22.0759 -7.52747 -25.1819 0 0 -135.7 PRESSURE: 3251300 -11007.4 -97.3223 435.243 -97.3223 -11953.5 234.666 414.113 235.502 -13090.3 GPRESSURE: 3251300 1152.07 -146.134 369.397 4.88925 317.176 233.532 310.186 118.753 -832.412 PRESSAVG: 3251300 852.372 85.4742 164.84 85.4742 324.117 50.8919 148.592 47.4702 -1080.45 GPRESSAVG: 3251300 857.083 82.4598 169.504 99.4316 320.981 49.6278 141.466 38.1475 -1076.06 ENERGY: 3251300 6342.0405 12297.6297 5074.1071 247.3635 -113379.5728 1151.2469 1.8760 0.0000 35314.6818 -52950.6272 309.4053 -88265.3090 -52773.2633 309.5631 -12017.0785 212.2785 454236.1337 32.0144 34.0009 SMD 3251400 -22.014 -7.52405 -25.7559 0 0 -95.8888 PRESSURE: 3251400 -11220.2 -73.7641 -336.698 -73.7641 -12524 218.305 -356.008 218.222 -13479.4 GPRESSURE: 3251400 921.189 -12.983 -13.6813 16.4482 121.206 120.07 -309.879 126.972 -1215.21 PRESSAVG: 3251400 852.344 -7.32672 148.617 -7.32672 186.538 129.262 132.383 131.607 -986.187 GPRESSAVG: 3251400 843.144 0.879048 155.651 -24.6106 187.671 121.687 129.592 137.581 -984.376 ENERGY: 3251400 6423.5416 12377.0500 5062.5395 247.1702 -113299.1176 1098.8593 1.8638 0.0000 35235.1985 -52852.8948 308.7089 -88088.0933 -52669.7727 309.7172 -12407.8604 -57.6065 455464.6487 17.5651 15.4797 SMD 3251500 -22.2974 -7.69802 -25.8343 0 0 -90.5079 PRESSURE: 3251500 -11348.4 316.611 166.12 316.611 -12257.4 -295.007 160.749 -290.492 -13241.2 GPRESSURE: 3251500 959.856 131.681 192.456 9.67069 438.409 -230.917 220.993 -220.382 -969.419 PRESSAVG: 3251500 865.19 21.3978 105.68 21.3978 381.852 21.2076 93.7434 24.5154 -1282.71 GPRESSAVG: 3251500 866.684 18.1504 99.4287 28.1071 387.069 33.4466 98.2244 27.0789 -1284.33 ENERGY: 3251500 6489.5438 12166.3020 5099.4643 257.3071 -113424.0947 1277.4087 0.9082 0.0000 35325.8358 -52807.3248 309.5030 -88133.1606 -52619.1061 309.6733 -12282.3491 142.9488 455121.5855 -11.8905 -10.1930 SMD 3251600 -22.4599 -7.54439 -25.7573 0 0 -95.9293 PRESSURE: 3251600 -11470.9 154.458 228.36 154.458 -11697.6 127.364 229.817 134.857 -13364.3 GPRESSURE: 3251600 856.178 -66.9421 136.993 76.0231 566.129 192.064 297.498 150.839 -1170.63 PRESSAVG: 3251600 862.626 -2.78811 89.3158 -2.78811 366.058 58.2306 86.0053 64.5324 -1159.31 GPRESSAVG: 3251600 864.317 -9.85244 84.8733 1.70596 367.468 47.857 87.6403 72.7278 -1167.92 ENERGY: 3251600 6390.8764 12419.6672 5057.3568 241.8935 -113368.6789 1138.6318 0.5795 0.0000 35302.4687 -52817.2050 309.2983 -88119.6737 -52630.0584 310.2145 -12177.6181 83.8941 454720.9897 23.1263 21.2872 SMD 3251700 -22.6325 -7.37968 -24.9689 0 0 -150.776 PRESSURE: 3251700 -11735.7 -94.9699 45.7158 -94.9699 -12063.9 -184.721 52.7004 -179.321 -13481.4 GPRESSURE: 3251700 719.761 1.82477 -119.612 -88.5939 249.28 12.6754 -96.0914 135.978 -1263.33 PRESSAVG: 3251700 715.38 14.8331 107.562 14.8331 353.423 -30.4078 114.471 -25.5624 -1164.43 GPRESSAVG: 3251700 713.093 11.1956 111.765 13.4512 355.585 -32.617 109.675 -35.2077 -1156.25 ENERGY: 3251700 6444.2832 12333.2884 5029.6650 254.6260 -113543.7963 1151.8943 0.5169 0.0000 35506.4573 -52823.0651 311.0855 -88329.5224 -52638.9154 309.8886 -12427.0046 -98.0953 454684.5787 -31.8772 -29.1910 SMD 3251800 -22.1938 -7.19435 -25.2809 0 0 -129.168 PRESSURE: 3251800 -11420.6 -202.492 81.3075 -202.492 -12001.6 -173.314 79.8149 -167.166 -13744 GPRESSURE: 3251800 897.054 -74.1628 -52.2613 -191.072 75.7598 -1.65713 15.8476 -55.844 -1340.99 PRESSAVG: 3251800 750.387 96.8812 -10.7692 96.8812 501.778 -4.2557 -7.98889 0.684718 -1186.35 GPRESSAVG: 3251800 751.63 108.538 -7.71004 81.5144 495.854 -7.06726 -11.6552 -0.0515921 -1185 ENERGY: 3251800 6476.8898 12274.3681 5063.3760 257.7843 -113637.4827 1291.6510 0.3055 0.0000 35421.5906 -52851.5173 310.3419 -88273.1079 -52667.8443 310.3474 -12388.7376 -122.7245 454748.9444 21.9396 20.8297 SMD 3251900 -21.5803 -7.26274 -25.5224 0 0 -112.46 PRESSURE: 3251900 -11621.8 -55.8615 3.84615 -55.8615 -11787.3 288.805 -3.53217 296.285 -13292.8 GPRESSURE: 3251900 780.815 -175.64 -76.0403 -126.886 358.455 189.178 213.672 139.966 -1224.61 PRESSAVG: 3251900 796.146 38.4733 109.294 38.4733 376.931 55.2638 102.654 63.213 -1162.96 GPRESSAVG: 3251900 793.031 30.2415 107.33 44.5818 378.097 64.3739 106.834 60.7929 -1159.38 ENERGY: 3251900 6466.7086 12345.2472 5062.0854 255.7642 -113447.5688 1130.7137 1.3608 0.0000 35351.6567 -52834.0321 309.7292 -88185.6888 -52649.2475 310.7247 -12233.9854 -28.4451 454985.0083 3.3724 3.9165 SMD 3252000 -21.5351 -7.10791 -25.2427 0 0 -131.962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3252000 -11637.2 263.606 -216.544 263.606 -11652.6 139.931 -219.424 153.038 -13024.5 GPRESSURE: 3252000 823.088 145.022 -25.5452 38.7112 940.281 77.4902 -24.7272 -74.4907 -1020.96 PRESSAVG: 3252000 686.377 -24.4433 -48.927 -24.4433 378.643 -32.0061 -51.2096 -22.3405 -1158.53 GPRESSAVG: 3252000 694.321 -24.2828 -45.2546 -22.6989 380.446 -45.6079 -43.8744 -22.5373 -1170.26 TIMING: 3252000 CPU: 75668.2, 0.0233478/step Wall: 75668.2, 0.0233478/step, 17.8222 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3252000 6425.1050 12294.7886 5046.3383 254.6641 -113429.9686 1303.2608 1.2300 0.0000 35280.3069 -52824.2750 309.1041 -88104.5819 -52641.1013 310.0881 -12104.7745 247.4687 455420.7672 -31.1713 -31.8298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3252000 WRITING COORDINATES TO DCD FILE AT STEP 3252000 WRITING COORDINATES TO RESTART FILE AT STEP 3252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3252000 FINISHED WRITING RESTART VELOCITIES SMD 3252100 -21.6685 -7.02142 -25.2811 0 0 -129.362 PRESSURE: 3252100 -11851.6 26.8027 177.607 26.8027 -11935.5 482.297 177.097 482.202 -13222 GPRESSURE: 3252100 503.077 1.33967 272.469 -220.168 261.58 337.986 186.874 303.907 -1012.38 PRESSAVG: 3252100 713.749 -29.2106 111.774 -29.2106 488.591 77.4079 110.941 86.0236 -1070.73 GPRESSAVG: 3252100 705.735 -35.2504 100.869 -24.26 488.548 81.2772 113.329 82.6696 -1077.33 ENERGY: 3252100 6372.2917 12307.3100 5055.7396 262.5916 -113252.1905 1116.0261 1.1700 0.0000 35325.7803 -52811.2813 309.5025 -88137.0616 -52624.4294 310.3382 -12336.3554 -82.5758 455541.0951 43.8694 38.9850 SMD 3252200 -21.8727 -7.31786 -25.3193 0 0 -126.778 PRESSURE: 3252200 -12003.5 341.171 114.945 341.171 -11725.8 213.913 118.473 212.616 -13439.3 GPRESSURE: 3252200 253.326 43.8422 188.621 206.232 389.218 209.663 205.848 300.216 -1005.18 PRESSAVG: 3252200 576.072 5.65738 45.939 5.65738 505.127 152.26 47.2275 150.434 -1113.66 GPRESSAVG: 3252200 582.453 10.8857 51.4686 -4.50925 493.434 159.836 39.5093 160.471 -1098.16 ENERGY: 3252200 6456.0238 12266.4353 5025.1298 260.5310 -113298.2635 1189.5794 0.8004 0.0000 35246.8821 -52852.8817 308.8113 -88099.7637 -52666.6297 309.9820 -12389.5205 -120.8797 456151.2480 -10.8189 -7.4241 LDB: ============= START OF LOAD BALANCING ============== 75717.3 LDB: ============== END OF LOAD BALANCING =============== 75717.3 SMD 3252300 -21.7477 -7.53823 -24.965 0 0 -151.464 PRESSURE: 3252300 -11108.8 38.6961 125.848 38.6961 -11279.2 257.513 128.715 263.429 -13179.3 GPRESSURE: 3252300 1209.13 -12.2112 175.967 -185.056 1019.35 217.873 124.815 144.239 -803.255 PRESSAVG: 3252300 696.468 74.4796 46.8114 74.4796 468.696 55.5599 48.6685 56.0253 -1169.04 GPRESSAVG: 3252300 698.494 71.3242 44.2586 86.4411 470.153 55.4644 53.0255 55.1589 -1161.28 ENERGY: 3252300 6395.6688 12365.2046 5047.9390 249.2904 -113541.1007 1459.0464 0.5732 0.0000 35229.0841 -52794.2943 308.6553 -88023.3784 -52609.9698 310.0526 -11855.7914 475.0751 455064.2699 -1.2916 2.4571 LDB: ============= START OF LOAD BALANCING ============== 75719.6 LDB: TIME 75719.6 LOAD: AVG 1.54934 MAX 1.61346 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26635 LDB: TIME 75719.6 LOAD: AVG 1.54934 MAX 1.61346 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26635 LDB: ============== END OF LOAD BALANCING =============== 75719.6 SMD 3252400 -21.5797 -7.4835 -25.15 0 0 -138.681 PRESSURE: 3252400 -11679.7 139.639 108.074 139.639 -12709 175.417 109.585 174.854 -13690.2 GPRESSURE: 3252400 162.885 -93.922 75.734 113.216 -292.492 115.767 -53.4599 128.173 -1733.89 PRESSAVG: 3252400 748.245 65.3795 -13.8028 65.3795 447.9 4.10446 -11.2496 8.50138 -1201.19 GPRESSAVG: 3252400 740.976 78.1081 -14.6929 60.6776 454.775 7.32842 -17.5856 -4.13612 -1220.36 ENERGY: 3252400 6435.2568 12157.8801 5028.0283 268.7505 -113118.6942 876.2520 0.0908 0.0000 35535.8842 -52816.5515 311.3433 -88352.4358 -52622.8020 309.7184 -12692.9537 -621.1649 456161.8494 -1.6822 -8.2031 SMD 3252500 -21.4275 -7.4833 -25.1901 0 0 -135.966 PRESSURE: 3252500 -11229.4 -170.479 336.173 -170.479 -11745.2 -194.278 339.959 -199.697 -13501.8 GPRESSURE: 3252500 486.793 100.472 67.661 43.5027 361.918 -126.417 263.093 -165.474 -1279.3 PRESSAVG: 3252500 897.701 25.8347 101.783 25.8347 396.851 68.4174 102.736 65.1491 -1316.34 GPRESSAVG: 3252500 898.966 20.4033 113.315 26.7666 394.466 50.427 103.352 78.4389 -1314.58 ENERGY: 3252500 6280.9060 12265.0594 5111.9320 276.8365 -113191.2435 1045.0287 0.0740 0.0000 35358.4363 -52852.9707 309.7886 -88211.4069 -52654.6462 310.3547 -12158.8087 -143.5284 455620.7144 -7.2622 -7.0497 SMD 3252600 -21.642 -6.85792 -25.1126 0 0 -141.416 PRESSURE: 3252600 -11291.9 -388.772 37.3897 -388.772 -12051.2 -0.30384 43.6608 -9.57644 -13716.6 GPRESSURE: 3252600 720.717 -262.76 97.9343 -176.627 47.0496 -141.355 4.32383 -68.8523 -1484.84 PRESSAVG: 3252600 844.492 -67.4566 104.192 -67.4566 389.231 19.5007 105.949 12.0242 -1260.52 GPRESSAVG: 3252600 851.966 -73.9524 97.8746 -61.6151 382.647 32.0739 105.486 3.68428 -1249.09 ENERGY: 3252600 6465.8507 12311.1563 5047.5412 241.6554 -113319.2104 1037.7268 0.3507 0.0000 35325.6769 -52889.2524 309.5016 -88214.9293 -52698.5916 309.7512 -12353.2553 -239.0253 454691.2632 -8.9323 -4.8253 SMD 3252700 -21.4662 -7.23192 -24.9969 0 0 -149.525 PRESSURE: 3252700 -11819.9 152.731 233.116 152.731 -12502.7 -6.72696 243.327 -11.7535 -13972 GPRESSURE: 3252700 632.43 -2.27459 49.2788 65.3401 -175.847 -131.694 207.425 -132.749 -1556.04 PRESSAVG: 3252700 883.533 -44.4724 95.1961 -44.4724 316.163 -4.51119 99.6652 -12.6493 -1179.39 GPRESSAVG: 3252700 878.026 -43.2448 92.7408 -40.9949 318.309 -4.4651 99.8302 -7.95294 -1180.37 ENERGY: 3252700 6520.3898 12291.8872 5064.3564 244.6780 -113153.3652 903.8356 0.8416 0.0000 35175.7403 -52951.6362 308.1880 -88127.3765 -52767.9415 310.0331 -12764.8516 -366.4875 455193.0631 6.7694 5.3217 SMD 3252800 -21.5666 -7.17343 -24.7213 0 0 -168.743 PRESSURE: 3252800 -11036.5 26.1477 141.359 26.1477 -11314.6 -35.5255 160.4 -36.6593 -13081.8 GPRESSURE: 3252800 1454.29 -47.0454 17.2034 -79.4296 1032.11 114.891 -41.9672 -109.8 -564.293 PRESSAVG: 3252800 843.503 40.4793 88.2999 40.4793 389.924 -2.42131 101.418 -7.00865 -1223.88 GPRESSAVG: 3252800 839.701 41.3433 94.4012 27.5629 392.808 -2.82014 108.323 2.7137 -1229.77 ENERGY: 3252800 6500.0138 12278.6648 5009.4257 258.2208 -113583.2674 1408.2858 1.1693 0.0000 35173.7821 -52953.7051 308.1708 -88127.4873 -52773.6709 309.8363 -11810.9865 640.7050 453864.6977 3.1829 0.9128 SMD 3252900 -21.4943 -6.53553 -24.9293 0 0 -154.362 PRESSURE: 3252900 -12117.6 160.697 -208.89 160.697 -12131.5 -304.995 -172.653 -306.218 -13479.8 GPRESSURE: 3252900 228.674 196.585 23.1831 200.751 -150.12 -124.556 28.4513 -211.902 -1260.39 PRESSAVG: 3252900 689.205 74.8475 2.5679 74.8475 340.885 -70.6354 30.5241 -76.2141 -1107.11 GPRESSAVG: 3252900 696.895 71.9252 -6.81905 70.5168 338.97 -71.1147 34.225 -82.2372 -1105.03 ENERGY: 3252900 6509.6677 12380.3475 5060.9935 256.9295 -113224.0657 954.3609 2.5079 0.0000 35163.2374 -52896.0212 308.0784 -88059.2586 -52713.7361 310.0765 -12576.2930 -393.9460 454566.6349 -25.6730 -23.0534 SMD 3253000 -21.2938 -6.97278 -25.1358 0 0 -140.082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3253000 -10762.1 165.689 -114.021 165.689 -11986.6 -193.422 -78.8182 -193.587 -13165.3 GPRESSURE: 3253000 1293.37 50.7663 136.026 -76.9689 298.331 106.972 182.823 -127.061 -1042.09 PRESSAVG: 3253000 822.576 33.3316 55.8718 33.3316 305.545 -143.835 91.7555 -145.597 -1247.88 GPRESSAVG: 3253000 811.629 31.0853 58.2353 39.4781 307.091 -141.985 85.1671 -134.435 -1239.57 TIMING: 3253000 CPU: 75691.5, 0.0233481/step Wall: 75691.5, 0.0233481/step, 17.8159 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3253000 6630.2128 12279.3547 5045.1892 241.8124 -113387.9511 1075.3895 2.0727 0.0000 35174.1618 -52939.7581 308.1741 -88113.9198 -52757.0380 309.8942 -11971.3150 183.2023 453400.8278 -39.9195 -40.2839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3253000 WRITING COORDINATES TO DCD FILE AT STEP 3253000 WRITING COORDINATES TO RESTART FILE AT STEP 3253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3253000 FINISHED WRITING RESTART VELOCITIES SMD 3253100 -20.9493 -6.77185 -25.8288 0 0 -92.0061 PRESSURE: 3253100 -11580 148.728 88.6574 148.728 -12142.7 -240.841 110.242 -244.666 -13658.7 GPRESSURE: 3253100 488.762 -12.7459 103.626 -106.319 -141.187 -378.392 270.758 -75.9787 -1551.32 PRESSAVG: 3253100 969.082 137.342 69.563 137.342 232.535 -100.158 98.3532 -105.153 -1124.83 GPRESSAVG: 3253100 972.967 149.337 67.2864 141.914 244.733 -97.6752 101.401 -126.86 -1137.07 ENERGY: 3253100 6460.1196 12363.5564 5106.0720 244.1070 -113307.7057 933.3628 1.1198 0.0000 35288.6323 -52910.7358 309.1770 -88199.3681 -52725.7437 310.2380 -12460.4510 -401.2469 454875.8015 25.5956 26.8779 SMD 3253200 -20.448 -6.74091 -25.8309 0 0 -91.9265 PRESSURE: 3253200 -11449.6 156.925 -47.0562 156.925 -12144.9 22.16 -31.2737 22.5041 -13431.4 GPRESSURE: 3253200 795.493 12.6162 32.2575 87.4729 261.372 26.0311 168.066 119.97 -1132.6 PRESSAVG: 3253200 907.794 90.1585 59.7181 90.1585 338.095 -59.8444 74.3141 -64.8681 -1300.61 GPRESSAVG: 3253200 900.87 88.5 66.6849 79.6387 339.559 -70.1425 67.6228 -55.1303 -1298.28 ENERGY: 3253200 6480.6947 12234.8043 5056.0507 248.1632 -113541.2063 1195.0557 1.0350 0.0000 35337.4518 -52987.9510 309.6048 -88325.4028 -52809.7513 309.6786 -12341.9620 -25.2434 455139.2202 -18.2393 -19.2836 SMD 3253300 -20.526 -6.45301 -25.6487 0 0 -104.658 PRESSURE: 3253300 -11576.9 180.978 9.28895 180.978 -12394 301.945 33.1466 295.053 -13219.9 GPRESSURE: 3253300 538.072 237.333 41.7026 236.841 143.173 175.157 187.813 317.621 -1021.3 PRESSAVG: 3253300 903.83 49.768 53.5712 49.768 310.657 -65.41 66.7836 -67.2842 -1238.72 GPRESSAVG: 3253300 904.885 60.3364 57.7197 53.6816 311.243 -55.3869 67.6192 -68.2072 -1237.08 ENERGY: 3253300 6505.5210 12269.8843 5084.8629 244.2324 -113342.6681 1155.6141 0.9646 0.0000 35139.2643 -52942.3246 307.8684 -88081.5889 -52760.8659 309.7072 -12396.9101 -113.3524 455586.2035 -8.0792 -6.9837 SMD 3253400 -20.6829 -5.88263 -25.3612 0 0 -124.698 PRESSURE: 3253400 -10857.6 119.338 173.035 119.338 -12181.5 25.0499 201.852 17.8777 -13460.1 GPRESSURE: 3253400 1265.76 236.641 118.33 379.479 418.46 103.593 59.7722 63.3548 -1189.34 PRESSAVG: 3253400 891.083 69.865 177.103 69.865 325.689 1.483 201.264 -4.20762 -1199.76 GPRESSAVG: 3253400 896.524 54.0832 167.2 83.078 323.134 -3.41423 211.751 4.45034 -1197.92 ENERGY: 3253400 6460.7286 12293.9251 5105.1853 255.8776 -113844.5767 1475.1261 1.0345 0.0000 35313.7497 -52938.9498 309.3971 -88252.6995 -52748.9882 308.9822 -12166.4025 164.9613 454900.5445 5.6699 7.2471 SMD 3253500 -20.2538 -5.83481 -25.2461 0 0 -132.769 PRESSURE: 3253500 -11209.5 428.735 236.497 428.735 -12046.6 -160.923 272.059 -164.175 -13404.9 GPRESSURE: 3253500 1180.67 357.685 30.0197 176.525 497.633 -115.799 -71.564 -161.267 -1140.77 PRESSAVG: 3253500 878.66 60.5176 112.676 60.5176 309.123 -12.8834 147.987 -18.3182 -1238.95 GPRESSAVG: 3253500 889.338 67.075 111.07 57.7759 302.507 -11.7065 145.875 -21.068 -1241.79 ENERGY: 3253500 6455.8375 12222.4349 5099.0069 249.4369 -113912.6252 1479.5199 1.8412 0.0000 35441.7466 -52962.8013 310.5185 -88404.5479 -52775.7444 310.5313 -12220.3186 179.1788 455029.0156 -17.0546 -16.6481 SMD 3253600 -20.3069 -6.16196 -25.4871 0 0 -116.09 PRESSURE: 3253600 -11396.7 -85.8857 383.213 -85.8857 -12447.4 4.63774 407.534 2.39659 -12722.9 GPRESSURE: 3253600 877.933 -6.21734 250.561 -27.3003 124.884 -115.903 162.072 -327.087 -778.218 PRESSAVG: 3253600 1011.51 55.4051 35.6792 55.4051 221.943 -4.71617 66.8028 -7.33031 -1195.43 GPRESSAVG: 3253600 998.74 55.5488 35.935 60.3968 219.17 -6.22044 68.7971 -17.5275 -1190.52 ENERGY: 3253600 6481.0773 12263.6455 5057.3299 252.8886 -113761.7373 1343.5420 0.9812 0.0000 35448.7322 -52913.5406 310.5797 -88362.2728 -52725.7055 310.2242 -12188.9841 74.8663 456044.4048 12.6760 9.1300 SMD 3253700 -20.4596 -6.64539 -25.8598 0 0 -90.2668 PRESSURE: 3253700 -11106.8 218.794 21.9507 218.794 -12554.9 47.006 42.9002 44.7612 -13190.4 GPRESSURE: 3253700 1099.68 308.106 71.7305 209.203 -308.081 -60.748 202.706 18.2674 -1402.43 PRESSAVG: 3253700 856.608 74.1165 156.354 74.1165 157.733 -5.62705 178.242 -9.76341 -1117.87 GPRESSAVG: 3253700 856.005 67.4601 159.501 66.1407 161.802 -4.1759 177.972 -5.27146 -1125.44 ENERGY: 3253700 6478.0256 12172.7804 5057.8028 244.9532 -113375.4445 1206.7363 1.0337 0.0000 35241.9883 -52972.1242 308.7684 -88214.1125 -52783.1523 310.3894 -12284.0080 -203.6103 456745.1611 -34.5106 -35.8759 SMD 3253800 -20.6967 -6.8539 -25.8169 0 0 -93.3165 PRESSURE: 3253800 -11115.1 90.5992 161.6 90.5992 -11911.8 454.026 180.795 445.199 -13119.9 GPRESSURE: 3253800 941.585 61.5747 125.795 84.0052 121.043 372.999 120.308 315.619 -1333.91 PRESSAVG: 3253800 851.174 36.8966 -22.7022 36.8966 286.101 62.1535 -2.08527 57.6676 -1164.45 GPRESSAVG: 3253800 856.256 36.0973 -21.9142 35.6208 287.035 60.152 -5.33133 58.0896 -1159.93 ENERGY: 3253800 6396.2591 12256.4875 5073.4910 258.4239 -113430.5003 1191.4268 1.1276 0.0000 35342.5926 -52910.6919 309.6498 -88253.2846 -52717.7289 309.2846 -12048.9265 -90.4268 455949.9239 -9.0597 -5.5456 SMD 3253900 -20.8924 -6.93598 -25.8911 0 0 -88.2297 PRESSURE: 3253900 -11240.6 -13.1158 154.137 -13.1158 -12018.4 182.418 176.437 176.598 -12709 GPRESSURE: 3253900 1000.26 177.695 235.32 259.003 324.776 171.017 24.9368 0.831935 -699.588 PRESSAVG: 3253900 867.681 55.5276 84.0802 55.5276 220.531 130.865 106.781 124.712 -1130.04 GPRESSAVG: 3253900 869.725 62.5522 86.2696 55.5688 229.121 135.158 94.5224 127.171 -1134.36 ENERGY: 3253900 6350.3835 12137.6240 5114.1740 249.5518 -113558.9990 1370.8637 1.4840 0.0000 35503.9147 -52831.0033 311.0632 -88334.9180 -52642.0714 310.4537 -11989.3555 208.4811 455809.7916 -13.9426 -11.8370 SMD 3254000 -20.8229 -6.8637 -26.0831 0 0 -74.9615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3254000 -11323.6 -181.743 -186.811 -181.743 -11934.8 559.333 -156.837 550.8 -13090.8 GPRESSURE: 3254000 1063.46 -124.907 50.0484 16.6305 518.698 369.307 88.2111 222.01 -1048.4 PRESSAVG: 3254000 910.222 39.8089 54.3324 39.8089 288.36 150.901 83.0544 142.956 -1198.39 GPRESSAVG: 3254000 901.77 38.3705 45.3185 38.1213 283.592 156.012 83.6602 135.599 -1195.48 TIMING: 3254000 CPU: 75714.8, 0.0232591/step Wall: 75714.8, 0.0232591/step, 17.7415 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3254000 6474.0091 12148.1062 5106.3050 261.8047 -113463.2247 1341.7075 1.5933 0.0000 35241.6667 -52888.0322 308.7656 -88129.6989 -52697.3543 309.3706 -12116.3869 177.9198 456334.9140 0.0641 -3.3710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3254000 WRITING COORDINATES TO DCD FILE AT STEP 3254000 WRITING COORDINATES TO RESTART FILE AT STEP 3254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3254000 FINISHED WRITING RESTART VELOCITIES SMD 3254100 -20.6005 -6.62022 -25.768 0 0 -96.9215 PRESSURE: 3254100 -11517.6 88.6767 105.446 88.6767 -12366.2 24.8091 142.436 13.9461 -13323.6 GPRESSURE: 3254100 722.611 -17.4854 333.877 143.346 -69.7406 -25.4081 229.229 3.45637 -1080.26 PRESSAVG: 3254100 819.229 12.114 80.2582 12.114 418.717 104.719 107.778 95.758 -1163.42 GPRESSAVG: 3254100 826.644 6.82208 84.3934 5.18385 413.562 99.9324 120.742 104.681 -1162.83 ENERGY: 3254100 6467.5300 12285.9067 5060.2155 264.2753 -113660.4023 1356.2857 2.0809 0.0000 35339.3289 -52884.7793 309.6212 -88224.1082 -52697.8213 310.3085 -12402.4632 -142.4619 455888.6708 24.8428 25.7921 SMD 3254200 -20.7233 -6.38454 -25.4044 0 0 -122.255 PRESSURE: 3254200 -11056.2 5.73096 25.3715 5.73096 -12178.5 63.3592 54.4991 51.193 -13252.9 GPRESSURE: 3254200 1065.07 21.9477 11.5637 -76.6082 458.216 -19.747 92.4097 -136.806 -848.041 PRESSAVG: 3254200 837.566 -51.3927 163.861 -51.3927 273.856 58.156 200.182 46.0487 -1171.64 GPRESSAVG: 3254200 833.096 -44.485 170.564 -43.0436 273.494 56.2666 179.369 44.6144 -1168.64 ENERGY: 3254200 6383.0325 12228.0628 5107.8818 259.9885 -113390.6789 1164.3319 1.0478 0.0000 35396.2149 -52850.1188 310.1196 -88246.3337 -52659.6439 310.5500 -12162.5586 225.0801 454984.8992 -20.0724 -20.6828 SMD 3254300 -20.7031 -6.15567 -25.2319 0 0 -134.308 PRESSURE: 3254300 -11672.5 -27.906 357.285 -27.906 -11845.4 83.218 380.656 70.9215 -13689.5 GPRESSURE: 3254300 740.173 -58.7186 115.726 -72.3206 601.24 56.4624 213.066 -54.6661 -1473.23 PRESSAVG: 3254300 843.68 119.997 229.733 119.997 454.68 -41.923 251.66 -55.7928 -1209.21 GPRESSAVG: 3254300 843.925 117.164 225.184 126.116 457.207 -40.7326 258.859 -62.946 -1207.58 ENERGY: 3254300 6463.0982 12346.1911 5086.7145 260.8228 -113544.5808 1200.6774 0.9040 0.0000 35418.7343 -52767.4385 310.3169 -88186.1728 -52581.5682 310.7544 -12402.4927 -43.9392 455025.3348 29.7180 31.1852 SMD 3254400 -20.77 -6.03848 -25.4999 0 0 -115.761 PRESSURE: 3254400 -11379 -61.2078 515.947 -61.2078 -11705.7 -114.963 545.644 -124.742 -13491.8 GPRESSURE: 3254400 947.787 -35.5487 242.677 -68.1355 463.546 80.3884 229.232 175.017 -1385.51 PRESSAVG: 3254400 931.363 41.2624 127.857 41.2624 372.548 26.8788 157.54 16.1918 -1384.52 GPRESSAVG: 3254400 930.673 39.8257 125.937 29.1315 364.218 29.1552 163.917 19.1419 -1387.58 ENERGY: 3254400 6527.1521 12277.2710 5104.6479 254.3227 -113778.5592 1431.2982 1.3464 0.0000 35365.9246 -52816.5962 309.8542 -88182.5208 -52631.3761 311.2982 -12192.1887 8.6080 455334.2923 -26.8681 -30.8973 SMD 3254500 -21.0946 -5.70201 -25.5102 0 0 -115.11 PRESSURE: 3254500 -11118.5 181.926 255.129 181.926 -11863.1 55.0769 286.294 38.8656 -13548 GPRESSURE: 3254500 1030.02 48.0492 -26.1305 77.3496 291.971 10.3143 126.447 141.394 -1502.05 PRESSAVG: 3254500 888.562 0.955198 229.149 0.955199 402.137 53.4365 258.766 43.2495 -1272.64 GPRESSAVG: 3254500 892.251 -4.72422 230.46 -0.198119 402.446 45.6535 258.346 40.9652 -1276.37 ENERGY: 3254500 6467.0982 12296.4628 5066.4144 244.1476 -113416.3817 1130.4680 1.6577 0.0000 35450.4349 -52759.6980 310.5947 -88210.1329 -52571.6752 310.6716 -12176.5245 -60.0193 456049.3141 6.0196 6.1080 SMD 3254600 -21.2213 -5.38621 -24.9147 0 0 -156.559 PRESSURE: 3254600 -11065.3 162.844 584.735 162.844 -12427.1 160.124 605.582 137.55 -13507.7 GPRESSURE: 3254600 872.267 231.59 217.819 164.392 75.8286 133.775 347.894 30.0106 -1182.36 PRESSAVG: 3254600 840.971 7.93249 146.74 7.93249 409.165 57.0426 171.559 36.8586 -1224.31 GPRESSAVG: 3254600 843.112 23.3008 150.816 12.444 415.317 53.6263 174.984 37.9199 -1224.84 ENERGY: 3254600 6429.3466 12252.5009 5056.6378 249.3070 -113470.7279 1243.2320 1.3156 0.0000 35431.5665 -52806.8214 310.4293 -88238.3880 -52617.6064 310.3456 -12333.3780 -78.0866 455986.2321 8.6076 11.1963 SMD 3254700 -21.358 -5.3017 -25.2332 0 0 -134.496 PRESSURE: 3254700 -11322.1 125.899 553.462 125.899 -11842.4 312.282 572.527 295.666 -13411.6 GPRESSURE: 3254700 759.923 -121.359 204.981 -226.3 439.419 202.445 57.0996 177.82 -1479.15 PRESSAVG: 3254700 919.054 101.175 206.327 101.175 334.684 43.0134 227.757 21.8961 -1246.66 GPRESSAVG: 3254700 917.051 97.4579 206.479 103.186 326.048 43.5449 223.346 30.4133 -1248.29 ENERGY: 3254700 6441.4064 12325.7444 5024.7295 232.4640 -113579.7419 1226.6767 0.8075 0.0000 35390.7047 -52937.2088 310.0713 -88327.9134 -52749.6284 311.0369 -12192.0251 -93.2710 455555.4130 2.3587 -1.7301 SMD 3254800 -20.7801 -5.76338 -25.2065 0 0 -136.424 PRESSURE: 3254800 -11284.1 -404.675 407.792 -404.675 -11762.3 339.543 440.438 326.818 -13215.2 GPRESSURE: 3254800 873.42 -345.369 32.627 -388.499 351.379 131.195 276.817 392.459 -1134.35 PRESSAVG: 3254800 913.432 10.0584 106.75 10.0584 456.359 5.18926 132.676 -10.7504 -1331.57 GPRESSAVG: 3254800 918.897 4.73901 100.027 12.6121 458.041 16.4152 134.697 -11.9117 -1333.1 ENERGY: 3254800 6372.0386 12241.7671 5070.3888 253.4062 -113632.4800 1177.3414 1.4785 0.0000 35454.2441 -53061.8154 310.6280 -88516.0594 -52870.8929 310.7382 -12087.2268 30.1503 455083.5120 12.7385 14.6126 SMD 3254900 -20.9457 -5.85318 -25.3111 0 0 -129.223 PRESSURE: 3254900 -11302.1 165.287 169.857 165.287 -11624.3 -180.055 203.602 -197.047 -12838.3 GPRESSURE: 3254900 896.154 169.364 175.143 156.827 486.231 -265.042 147.32 43.0832 -929.699 PRESSAVG: 3254900 842.813 -79.3071 62.7568 -79.3071 407.134 31.3953 94.3014 12.5361 -1240.52 GPRESSAVG: 3254900 843.681 -84.0384 67.771 -79.4825 417.039 35.5392 94.2929 10.0404 -1237.54 ENERGY: 3254900 6393.2145 12184.8546 5049.1351 249.2644 -113540.9778 1263.2038 2.2921 0.0000 35295.1318 -53103.8815 309.2340 -88399.0133 -52915.4599 310.4618 -11921.5581 150.8952 454311.3332 3.1426 7.7268 SMD 3255000 -20.9028 -5.58425 -25.1151 0 0 -142.912 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3255000 -10948.4 -193.13 388.52 -193.13 -10962.1 171.56 414.537 156.98 -12840.7 GPRESSURE: 3255000 1200.81 -0.210481 63.3074 31.718 1146.23 172.912 267.017 132.636 -750.207 PRESSAVG: 3255000 756.675 -59.8216 188.155 -59.8216 413.41 -5.63741 215.824 -24.4145 -1311.22 GPRESSAVG: 3255000 744.469 -46.4123 184.607 -61.354 409.679 -13.2689 216.746 -29.6446 -1306.84 TIMING: 3255000 CPU: 75738.2, 0.0233968/step Wall: 75738.2, 0.0233968/step, 17.8401 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3255000 6416.3390 12137.1128 5019.3347 238.8262 -113713.2137 1492.6698 1.2341 0.0000 35269.5407 -53138.1563 309.0098 -88407.6971 -52948.8416 308.8919 -11583.7297 532.2786 455547.3408 -47.0451 -50.8968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3255000 WRITING COORDINATES TO DCD FILE AT STEP 3255000 WRITING COORDINATES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART VELOCITIES SMD 3255100 -20.7577 -5.60953 -24.9458 0 0 -154.742 PRESSURE: 3255100 -11951.1 -215.474 160.591 -215.474 -11878.4 -171.587 194.733 -178.728 -13393.8 GPRESSURE: 3255100 373.773 -74.3275 270.879 88.2201 289.583 -184.121 200.651 14.0264 -1348.43 PRESSAVG: 3255100 724.537 -89.3777 176.064 -89.3777 416.609 -62.0094 206.53 -70.4709 -1239.44 GPRESSAVG: 3255100 735.989 -95.535 182.211 -80.9428 422.055 -64.5011 203.309 -68.5618 -1238.53 ENERGY: 3255100 6400.2361 12366.6988 5001.2411 242.4300 -113480.8246 1153.6164 1.5448 0.0000 35196.2005 -53118.8570 308.3672 -88315.0574 -52935.5828 309.1924 -12407.7578 -228.3587 455842.9818 -32.7663 -26.8270 SMD 3255200 -20.8292 -5.89271 -24.9925 0 0 -151.57 PRESSURE: 3255200 -11044 -220.438 124.411 -220.438 -11990.1 -119.629 156.261 -130.214 -13281.3 GPRESSURE: 3255200 1325.42 -146.221 297.762 -253.283 60.9058 -172.823 247.699 27.1747 -1102.59 PRESSAVG: 3255200 818.239 25.8128 103.193 25.8128 409.248 -38.6139 138.47 -49.9521 -1240.64 GPRESSAVG: 3255200 819.577 22.0759 96.0946 9.29277 407.352 -33.4101 136.652 -52.0926 -1236.77 ENERGY: 3255200 6389.1371 12224.4318 5030.1275 267.8692 -113647.6194 1252.2776 1.5513 0.0000 35379.4893 -53102.7355 309.9731 -88482.2248 -52913.3491 309.9865 -12105.1256 94.5803 455083.4866 -4.3846 -3.2800 SMD 3255300 -20.8137 -6.29513 -25.1625 0 0 -139.825 PRESSURE: 3255300 -11955.4 -142.093 150.619 -142.093 -12220.4 78.6357 170.091 62.8038 -14013.4 GPRESSURE: 3255300 516.797 -80.7722 257.314 41.9587 179.335 136.054 327.342 87.192 -1447.79 PRESSAVG: 3255300 787.314 -103.257 132.202 -103.257 477.097 -38.2265 156.831 -50.8457 -1238.06 GPRESSAVG: 3255300 774.228 -103.003 134.74 -95.5572 479.623 -33.1296 160.974 -43.2096 -1246.76 ENERGY: 3255300 6332.6559 12200.5072 5025.6128 253.8412 -113450.8993 1281.3155 2.4306 0.0000 35296.5578 -53057.9783 309.2465 -88354.5361 -52866.6347 309.3817 -12729.7312 -250.5539 455308.6915 8.7845 2.3648 SMD 3255400 -20.9683 -6.29974 -25.0752 0 0 -145.965 PRESSURE: 3255400 -12120.7 59.5682 -75.7694 59.5682 -12182.4 -348.639 -50.6937 -358.3 -13557.2 GPRESSURE: 3255400 505.721 -16.7529 -28.9163 30.0614 289.456 -258.913 173.13 1.65278 -1101.93 PRESSAVG: 3255400 849.535 -164.81 143.202 -164.81 434.47 23.4979 166.968 7.07273 -1269.35 GPRESSAVG: 3255400 848.88 -173.104 143.272 -161.139 428.917 18.9213 163.692 1.71298 -1267.2 ENERGY: 3255400 6433.9035 12190.8667 5003.3484 251.5111 -113485.4719 1224.3105 3.0238 0.0000 35349.7538 -53028.7542 309.7126 -88378.5080 -52840.0566 309.7133 -12620.1057 -102.2520 455698.7491 4.8850 3.5307 SMD 3255500 -20.9536 -6.69478 -24.8676 0 0 -160.452 PRESSURE: 3255500 -11416.8 -151.935 119.957 -151.935 -11588 -82.5456 140.422 -90.6017 -13685.7 GPRESSURE: 3255500 952.008 -225.318 135.737 -80.2161 663.065 72.895 8.20949 -42.7053 -1381.42 PRESSAVG: 3255500 765.013 14.3026 91.1706 14.3026 509.927 -87.7135 112.99 -95.2231 -1270.16 GPRESSAVG: 3255500 768.161 15.2206 89.5041 8.93378 509.973 -76.2373 117.974 -89.3989 -1266.36 ENERGY: 3255500 6378.6616 12256.4672 5010.0216 279.2045 -113604.5213 1299.8913 1.2201 0.0000 35278.6234 -53100.4316 309.0894 -88379.0551 -52909.9360 309.3868 -12230.1480 77.8861 454731.4439 1.5945 3.9242 SMD 3255600 -20.966 -6.46785 -24.9522 0 0 -154.649 PRESSURE: 3255600 -10896.7 -259.878 45.7762 -259.878 -11889.3 -41.6967 62.8857 -39.1884 -12957.9 GPRESSURE: 3255600 1053.91 -231.886 -54.2938 -304.611 350.143 26.0599 -5.68269 205.472 -778.143 PRESSAVG: 3255600 755.673 -102.505 51.2373 -102.505 433.218 -4.5241 70.723 -4.2316 -1251.83 GPRESSAVG: 3255600 754.467 -103.358 53.1478 -97.4741 429.895 -23.0308 67.3148 -12.9304 -1258.18 ENERGY: 3255600 6334.6521 12143.3001 5064.7390 240.4397 -113490.3107 1204.9485 0.8108 0.0000 35245.6878 -53255.7326 308.8008 -88501.4204 -53069.9966 308.2756 -11914.6271 208.6381 454991.1640 -20.9812 -24.6061 SMD 3255700 -20.851 -6.3165 -25.082 0 0 -145.698 PRESSURE: 3255700 -11111.9 255.88 -11.3677 255.88 -11813.2 39.4989 7.19895 45.775 -13479 GPRESSURE: 3255700 728.924 194.221 140.028 203.332 131.526 108.098 60.3185 169.041 -1246.29 PRESSAVG: 3255700 829.853 -25.9305 108.432 -25.9305 513.889 47.8807 125.835 50.6253 -1261.01 GPRESSAVG: 3255700 830.329 -22.6001 100.586 -29.7639 514.626 53.1666 124.843 51.5916 -1262.31 ENERGY: 3255700 6414.5298 12156.6660 4990.7687 239.7793 -113491.7143 1129.4217 0.8335 0.0000 35226.6699 -53333.0454 308.6342 -88559.7153 -53140.3748 308.0224 -12134.7056 -128.6138 455870.9070 27.5770 27.5473 SMD 3255800 -20.3217 -6.20829 -25.1195 0 0 -143.16 PRESSURE: 3255800 -11605.4 218.705 75.5152 218.705 -12002.2 60.6392 89.2084 57.8152 -14100.2 GPRESSURE: 3255800 406.189 156.343 4.17488 -27.4365 -53.0988 -43.001 13.6939 155.222 -1756.97 PRESSAVG: 3255800 785.411 48.6424 -14.5913 48.6424 478.517 29.2461 2.98173 31.7723 -1261.96 GPRESSAVG: 3255800 791.354 60.7536 -3.61754 48.5017 476.486 19.9172 9.08348 33.2318 -1258.89 ENERGY: 3255800 6385.5298 12207.0390 5025.2310 244.2103 -113497.0732 1088.4519 0.5558 0.0000 35266.9245 -53279.1310 308.9869 -88546.0554 -53087.5786 308.8265 -12569.2909 -467.9594 455844.7989 0.6566 2.9847 SMD 3255900 -20.2659 -6.12513 -25.1458 0 0 -141.406 PRESSURE: 3255900 -11012 516.071 43.7579 516.071 -11252.3 -260.827 46.4024 -258.805 -12714.2 GPRESSURE: 3255900 1196.49 296.399 -146.274 60.8316 864.758 -213.606 -212.04 -99.8417 -444.098 PRESSAVG: 3255900 858.595 94.4345 57.6403 94.4345 463.019 4.37324 61.9208 3.4201 -1316.82 GPRESSAVG: 3255900 867.769 85.5848 44.3705 89.5904 462.228 7.62711 64.5176 12.0543 -1318.86 ENERGY: 3255900 6339.0149 12275.5334 5014.7845 257.5662 -113736.3423 1472.7824 0.4689 0.0000 35066.8914 -53309.3006 307.2343 -88376.1920 -53114.2388 308.1131 -11659.4879 539.0496 454774.8789 1.5988 3.7115 SMD 3256000 -21.0931 -6.08268 -24.7807 0 0 -166.837 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3256000 -12049.5 127.159 349.145 127.159 -12206.3 -161.652 362.896 -160.478 -13737.1 GPRESSURE: 3256000 188.676 63.2417 224.99 206.033 2.34602 -105.526 -106.947 -66.5645 -1571.73 PRESSAVG: 3256000 726.659 40.5612 34.9238 40.5612 392.211 -32.1848 42.3229 -31.0237 -1185.77 GPRESSAVG: 3256000 713.818 48.5368 40.7046 47.8122 392.008 -20.9977 35.8234 -32.3788 -1174.68 TIMING: 3256000 CPU: 75761.3, 0.0231541/step Wall: 75761.3, 0.0231541/step, 17.6486 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3256000 6493.6645 12234.4156 5035.7835 228.0770 -113199.9043 972.2862 0.8049 0.0000 34949.8305 -53285.0421 306.2087 -88234.8726 -53098.9933 307.8191 -12664.2903 -460.2352 457086.4591 -22.2994 -22.9507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3256000 WRITING COORDINATES TO DCD FILE AT STEP 3256000 WRITING COORDINATES TO RESTART FILE AT STEP 3256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3256000 FINISHED WRITING RESTART VELOCITIES SMD 3256100 -21.4173 -6.03405 -24.2883 0 0 -201.122 PRESSURE: 3256100 -11844.4 404.264 61.7815 404.264 -12443.5 -140.535 77.8005 -141.93 -13354.3 GPRESSURE: 3256100 568.512 362.978 -177.747 224.959 164.561 -64.0921 43.979 -70.8929 -1227.61 PRESSAVG: 3256100 812.308 124.682 29.3913 124.682 320.39 -8.30658 42.6874 -8.38312 -1161.57 GPRESSAVG: 3256100 809.396 122.636 32.6274 125.722 322.785 -17.6918 40.6387 -14.7826 -1168.66 ENERGY: 3256100 6427.7486 12193.5116 4985.4677 248.2059 -113307.0975 1061.9872 1.1598 0.0000 35128.2439 -53260.7727 307.7718 -88389.0166 -53074.0668 307.6615 -12547.4176 -164.8466 456664.5755 -9.6252 -12.1587 SMD 3256200 -21.2738 -5.63807 -24.7454 0 0 -169.428 PRESSURE: 3256200 -11580 229.549 -75.879 229.549 -12541.5 358.032 -65.0936 356.085 -14122.5 GPRESSURE: 3256200 414.836 265.825 -117.15 218.783 -178.723 259.965 -130.594 421.556 -2008.88 PRESSAVG: 3256200 896.779 105.161 18.424 105.161 370.763 3.46744 33.0103 0.247558 -1209.94 GPRESSAVG: 3256200 895.5 98.9235 26.4464 117.595 370.489 11.609 36.2583 -3.66038 -1210.03 ENERGY: 3256200 6488.8618 12280.8135 4999.7498 261.4875 -113408.5456 1034.2294 1.7617 0.0000 35069.3180 -53272.3239 307.2556 -88341.6419 -53081.2527 308.5240 -12748.0183 -590.9219 456893.2343 19.2002 18.6517 LDB: ============= START OF LOAD BALANCING ============== 75810.4 LDB: ============== END OF LOAD BALANCING =============== 75810.4 SMD 3256300 -20.6178 -5.67724 -25.299 0 0 -131.034 PRESSURE: 3256300 -11140.5 222.216 108.27 222.216 -12256.6 336.991 117.124 341.13 -13531 GPRESSURE: 3256300 796.02 184.208 -54.4145 385.346 67.2036 191.388 40.6756 374.168 -1289.33 PRESSAVG: 3256300 969.496 56.7977 0.466578 56.7977 298.035 3.93037 7.65051 8.24159 -1268.38 GPRESSAVG: 3256300 968.953 67.7664 4.94054 39.3728 299.159 0.125939 1.94745 10.9273 -1274.97 ENERGY: 3256300 6386.7609 12131.6435 5048.6464 249.2879 -113608.4736 1273.3163 1.6655 0.0000 35265.3430 -53251.8102 308.9730 -88517.1532 -53061.6742 308.8248 -12309.3273 -142.0370 456294.7672 -0.2846 -2.2847 LDB: ============= START OF LOAD BALANCING ============== 75812.7 LDB: TIME 75812.7 LOAD: AVG 1.53285 MAX 1.57837 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25194 LDB: TIME 75812.7 LOAD: AVG 1.53285 MAX 1.57837 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25194 LDB: ============== END OF LOAD BALANCING =============== 75812.7 SMD 3256400 -20.5777 -6.22046 -25.5799 0 0 -111.592 PRESSURE: 3256400 -11376.4 125.979 -44.4356 125.979 -11169.8 359.228 -37.1656 363.855 -12998.3 GPRESSURE: 3256400 755.991 274.518 23.0209 138.936 487.139 224.579 38.2441 108.567 -910.893 PRESSAVG: 3256400 914.303 136.285 126.974 136.285 418.567 80.683 132.436 83.7197 -1327.86 GPRESSAVG: 3256400 906.964 128.647 117.252 140.768 412.784 72.0044 130.944 90.9778 -1316.45 ENERGY: 3256400 6290.8754 12242.4452 5030.3110 258.7677 -113389.6521 1080.7201 1.3111 0.0000 35210.3057 -53274.9159 308.4908 -88485.2216 -53085.4063 308.8408 -11848.2037 110.7459 456629.0301 1.6683 1.0981 SMD 3256500 -20.3961 -7.10263 -25.3142 0 0 -130.118 PRESSURE: 3256500 -11754.2 117.297 -1.45283 117.297 -11400.7 266.093 7.97694 282.618 -13355.8 GPRESSURE: 3256500 550.076 1.84739 -89.853 -44.3081 432.921 58.896 135.055 121.895 -1458.03 PRESSAVG: 3256500 660.015 26.5656 59.8108 26.5656 458.751 142.076 62.8232 155.012 -1186.34 GPRESSAVG: 3256500 673.406 20.2428 61.9609 21.8165 458.59 145.991 63.0631 144.837 -1193.06 ENERGY: 3256500 6405.7017 12155.6779 5070.5114 238.3497 -113752.4010 1334.4780 1.5203 0.0000 35243.8969 -53302.2652 308.7851 -88546.1621 -53114.6815 308.0501 -12170.2333 -158.3443 456025.9556 -22.5246 -20.3551 SMD 3256600 -20.4948 -6.92415 -25.2317 0 0 -135.922 PRESSURE: 3256600 -11352.8 -233.216 45.5616 -233.216 -10857.2 235.78 59.6024 243.988 -13350.4 GPRESSURE: 3256600 1190.65 -193.956 -53.7181 -192.864 1193.08 170.751 5.35736 153.871 -993.665 PRESSAVG: 3256600 737.458 12.2524 104.419 12.2524 521.37 95.4136 116.461 109.478 -1161.1 GPRESSAVG: 3256600 738.141 14.0971 103.478 10.8621 530.615 91.2395 126.402 116.379 -1156.97 ENERGY: 3256600 6434.9536 12201.6724 5019.2043 248.3417 -113903.0628 1524.0297 1.1999 0.0000 35174.7558 -53298.9053 308.1793 -88473.6611 -53110.1138 308.0535 -11853.4763 463.3550 455157.2122 32.5744 37.2618 SMD 3256700 -20.7188 -6.42881 -25.1996 0 0 -138.22 PRESSURE: 3256700 -11364 211.117 -24.6353 211.117 -11485.9 310.998 -5.67842 314.166 -13459.7 GPRESSURE: 3256700 775.951 119.205 38.8258 180.556 530.16 192.038 -17.8896 328.05 -1291.62 PRESSAVG: 3256700 711.028 2.29831 204.351 2.29831 496.051 174.689 222.522 178.227 -1175.61 GPRESSAVG: 3256700 705.891 5.86729 200.364 12.7691 497.821 192.646 218.744 175.296 -1180.82 ENERGY: 3256700 6420.3917 12160.6726 5057.1421 231.0009 -113705.7669 1377.4924 1.6442 0.0000 35103.3674 -53354.0556 307.5539 -88457.4229 -53172.3797 307.7979 -12103.2015 4.8299 456276.9939 10.4911 7.6313 SMD 3256800 -20.8343 -6.71945 -25.217 0 0 -137.08 PRESSURE: 3256800 -11609.8 -28.2756 -1.38534 -28.2756 -11350.6 48.7409 5.12204 48.0172 -13388.2 GPRESSURE: 3256800 694.621 -83.2762 -67.4876 -198.393 616.56 176.213 -38.9148 5.62108 -1464.29 PRESSAVG: 3256800 873.196 7.3325 117.282 7.3325 477.137 257.883 131.371 258.997 -1246.65 GPRESSAVG: 3256800 865.593 10.1726 120.876 -0.330992 477.602 248.538 128.399 257.313 -1237.59 ENERGY: 3256800 6428.7157 12142.3036 5064.6946 239.5980 -113510.2949 1298.0401 1.5857 0.0000 35035.7194 -53299.6379 306.9612 -88335.3573 -53111.4763 307.9191 -12116.1842 -51.0359 456740.2515 34.5606 35.2010 SMD 3256900 -20.7508 -6.73565 -25.426 0 0 -122.631 PRESSURE: 3256900 -11972.2 55.8397 221.435 55.8397 -11505.4 458.336 209.148 456.473 -13523.1 GPRESSURE: 3256900 638.268 -180.824 165.831 -23.9208 548.609 324.223 48.3959 319.307 -1200.78 PRESSAVG: 3256900 669.474 -0.95441 166.603 -0.95441 682.997 28.0241 163.347 25.3389 -1323.79 GPRESSAVG: 3256900 689.654 -4.52932 157.797 -3.51815 677.861 17.9898 169.291 32.2903 -1322.03 ENERGY: 3256900 6346.4631 12230.0220 4974.7466 242.1494 -113639.7644 1327.8255 1.3435 0.0000 35218.0321 -53299.1822 308.5585 -88517.2143 -53115.1821 308.0713 -12333.5692 -4.6333 455289.8269 9.5596 15.1629 SMD 3257000 -20.4814 -6.40411 -25.7023 0 0 -103.5 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3257000 -11706.6 381.666 228.247 381.666 -11758.8 396.713 216.532 394.829 -13270.3 GPRESSURE: 3257000 736.228 106.084 113.526 40.8287 259.587 86.1526 65.1487 284.755 -902.031 PRESSAVG: 3257000 702.254 -3.29979 94.6832 -3.29979 545.396 114.456 82.6794 111.211 -1189.58 GPRESSAVG: 3257000 702.747 1.32405 107.33 4.74058 539.301 114.902 78.2454 105.243 -1195.08 TIMING: 3257000 CPU: 75784.7, 0.0234291/step Wall: 75784.7, 0.0234291/step, 17.8517 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3257000 6390.9992 12196.5783 4966.1717 234.4873 -113661.3675 1349.0958 2.3293 0.0000 35204.2714 -53317.4345 308.4379 -88521.7059 -53130.2156 308.4467 -12245.2058 31.2613 455729.2274 19.3568 15.6563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3257000 WRITING COORDINATES TO DCD FILE AT STEP 3257000 WRITING COORDINATES TO RESTART FILE AT STEP 3257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3257000 FINISHED WRITING RESTART VELOCITIES SMD 3257100 -20.3966 -6.95259 -25.7406 0 0 -100.91 PRESSURE: 3257100 -11445 66.2946 62.6697 66.2946 -10993.5 71.0464 57.6631 76.5963 -13695.3 GPRESSURE: 3257100 958.459 -67.4998 66.2394 -7.41276 1115.72 249.812 121.765 -151.312 -1257.82 PRESSAVG: 3257100 769.157 47.8875 105.885 47.8875 439.454 73.1409 96.782 77.3562 -1230.89 GPRESSAVG: 3257100 760.096 48.4352 101.866 54.0171 444.878 79.8238 95.3065 83.416 -1229.34 ENERGY: 3257100 6368.9148 12168.8100 4950.2467 228.3645 -113668.5876 1380.4389 1.6711 0.0000 35197.6859 -53372.4556 308.3802 -88570.1415 -53191.1997 309.0575 -12044.6181 272.1184 455204.5660 -7.4255 -8.1213 SMD 3257200 -20.3839 -6.66253 -25.9961 0 0 -83.2316 PRESSURE: 3257200 -11619.3 281.033 123.233 281.033 -12106.8 -48.8057 113.356 -52.2138 -13551.3 GPRESSURE: 3257200 664.017 125.694 103.797 178.224 194.269 -30.3711 159.907 -36.2896 -1488.39 PRESSAVG: 3257200 736.822 79.945 75.5012 79.945 472.751 189.508 65.1409 190.333 -1197.14 GPRESSAVG: 3257200 738.556 78.248 73.6993 71.6931 469.438 212.341 73.9676 176.033 -1203.11 ENERGY: 3257200 6486.2142 12121.8055 5064.8111 233.7730 -113546.3635 1126.6720 1.1398 0.0000 35230.8525 -53281.0954 308.6708 -88511.9479 -53097.8108 308.5162 -12425.7929 -210.0352 455459.4240 4.1436 1.6269 SMD 3257300 -20.2953 -6.44224 -25.7623 0 0 -99.5394 PRESSURE: 3257300 -11760.7 102.236 6.68201 102.236 -11931.4 -39.852 -1.59554 -46.4352 -14001.5 GPRESSURE: 3257300 446.142 -26.2387 -73.0645 -2.82296 149.488 -20.3826 58.5985 24.2486 -1597.99 PRESSAVG: 3257300 759.525 33.5844 45.864 33.5844 377.786 87.8345 42.876 85.1952 -1139.69 GPRESSAVG: 3257300 756.76 33.2552 46.5136 40.1061 381.799 66.8633 40.4861 91.6664 -1137.91 ENERGY: 3257300 6492.1781 12222.2308 5039.9450 257.6573 -113609.7547 1256.4174 1.0671 0.0000 35058.6029 -53281.6561 307.1617 -88340.2590 -53098.1869 308.3851 -12564.4958 -334.1215 456041.8377 -0.7941 0.2171 SMD 3257400 -20.2552 -6.16809 -25.3026 0 0 -131.553 PRESSURE: 3257400 -10898.3 361.079 -175.416 361.079 -10568.7 46.3412 -193.604 48.147 -13077.6 GPRESSURE: 3257400 1475.09 228.918 -259.669 96.7057 1751.78 -45.539 -48.4188 239.715 -731.903 PRESSAVG: 3257400 813.869 10.1284 55.0249 10.1284 457.118 -17.787 44.6218 -18.876 -1269.95 GPRESSAVG: 3257400 818.418 5.94668 56.5992 -3.53064 454.298 -27.6259 39.8051 -14.3404 -1267.36 ENERGY: 3257400 6413.8716 12134.1304 5006.3050 237.7335 -113893.4542 1518.2742 0.8818 0.0000 35213.0149 -53369.2427 308.5145 -88582.2577 -53186.6740 308.0133 -11514.8893 831.6539 454266.3229 0.3453 1.7861 SMD 3257500 -20.6641 -6.39886 -24.484 0 0 -188.495 PRESSURE: 3257500 -11693.9 -104.652 -322.817 -104.652 -11922.7 -490.66 -338.024 -495.889 -13367.3 GPRESSURE: 3257500 645.206 -23.0249 -282.243 79.259 250.482 -219.596 -266.727 -375.855 -1554.68 PRESSAVG: 3257500 842.424 127.777 69.8841 127.777 435.348 50.2281 50.1408 47.8808 -1256.7 GPRESSAVG: 3257500 841.363 133.288 70.8263 126.26 438.563 52.95 48.35 45.7606 -1257.62 ENERGY: 3257500 6408.1638 12239.2552 5030.3132 246.8841 -113579.6424 1232.8427 0.9883 0.0000 35052.2190 -53368.9762 307.1057 -88421.1952 -53185.3351 308.8057 -12327.9797 -219.6640 455472.8015 7.0247 7.4343 SMD 3257600 -21.085 -6.70339 -24.291 0 0 -201.978 PRESSURE: 3257600 -11648.2 -134.174 -292.653 -134.174 -12220.1 53.1706 -306.034 51.6869 -13330.2 GPRESSURE: 3257600 930.076 -81.1126 -257.236 -52.5099 446.002 -80.5932 -108.082 26.3994 -1153 PRESSAVG: 3257600 766.984 31.0959 -66.9323 31.0959 426.969 -192.587 -80.1012 -191.785 -1199.64 GPRESSAVG: 3257600 763.57 26.5362 -70.4568 33.2694 421.724 -182.522 -74.5892 -197.598 -1203.2 ENERGY: 3257600 6410.7101 12282.6893 4933.2303 250.6080 -113575.8838 1363.3207 0.8520 0.0000 34887.3984 -53447.0751 305.6617 -88334.4735 -53260.6733 308.1011 -12399.5119 74.3594 455186.4238 -1.8971 -5.9681 SMD 3257700 -21.0621 -6.44965 -24.5867 0 0 -181.503 PRESSURE: 3257700 -11639.3 -300.149 -427.546 -300.149 -11988.5 148.976 -435.875 147.272 -14037.2 GPRESSURE: 3257700 623.36 -44.25 -411.593 -7.08177 483.304 102.405 -320.836 0.964338 -1559.7 PRESSAVG: 3257700 889.125 -49.6768 -60.2106 -49.6768 516.238 -59.8371 -72.3826 -63.3105 -1235.88 GPRESSAVG: 3257700 885.047 -48.4355 -60.7863 -46.2429 515.702 -63.0211 -69.3092 -64.6509 -1234.76 ENERGY: 3257700 6396.9567 12175.1159 5012.7631 244.6468 -113464.9122 1208.3368 0.9101 0.0000 35060.3296 -53365.8532 307.1768 -88426.1828 -53180.7871 308.1349 -12555.0178 -151.0114 455816.0643 56.4930 55.3311 SMD 3257800 -20.448 -6.16173 -24.7586 0 0 -169.628 PRESSURE: 3257800 -11640.9 -188.602 -259.068 -188.602 -11849.2 190.245 -260.186 185.574 -13603.1 GPRESSURE: 3257800 345.418 -116.033 -311.57 98.0341 315.999 156.88 -270.718 22.4367 -1611.49 PRESSAVG: 3257800 767.362 -60.0856 -117.295 -60.0856 428.279 -9.20279 -123.403 -9.93971 -1289.1 GPRESSAVG: 3257800 767.883 -56.5136 -115.158 -59.2275 421.166 -18.4135 -118.51 -6.55568 -1294.89 ENERGY: 3257800 6429.4107 12194.3473 4977.6809 252.6169 -113646.9018 1282.9384 0.5212 0.0000 35079.6040 -53429.7825 307.3457 -88509.3865 -53246.0865 307.7532 -12364.4179 -316.6894 455506.1967 -31.1515 -35.2794 SMD 3257900 -20.5185 -6.32978 -25.024 0 0 -151.259 PRESSURE: 3257900 -10750.3 115.877 -23.6125 115.877 -11139.2 -280.046 -18.3951 -282.602 -12599.9 GPRESSURE: 3257900 1283.67 104.382 69.8071 -1.91448 970.186 -196.176 -22.8695 -164.337 -563.605 PRESSAVG: 3257900 763.511 18.7275 49.091 18.7275 386.542 -32.4922 52.6591 -38.1608 -1126.2 GPRESSAVG: 3257900 770.871 12.3955 43.7799 24.1677 399.23 -26.3621 40.7348 -27.1068 -1122.5 ENERGY: 3257900 6399.1132 12268.8050 5008.6457 268.9434 -113636.4649 1375.6109 0.8003 0.0000 34889.7117 -53424.8347 305.6820 -88314.5464 -53244.2129 308.0193 -11496.4848 563.4169 455295.1098 7.9500 15.8687 SMD 3258000 -20.7006 -6.75924 -24.7759 0 0 -168.561 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3258000 -11364 405.61 33.1078 405.61 -11676 -367.914 37.8419 -361.091 -13736 GPRESSURE: 3258000 657.911 322.818 2.73686 261.102 236.427 -372.312 59.0784 -365.78 -1707.53 PRESSAVG: 3258000 793.137 28.3395 67.3472 28.3395 367.958 -69.5909 73.6391 -66.4343 -1116.18 GPRESSAVG: 3258000 801.642 25.8295 69.6435 23.1668 364.875 -61.5613 82.3182 -75.2666 -1117.39 TIMING: 3258000 CPU: 75808.2, 0.0234503/step Wall: 75808.2, 0.0234503/step, 17.8613 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3258000 6427.3298 12208.3478 5002.3068 237.5684 -113586.0439 1240.0223 0.9314 0.0000 35120.2229 -53349.3145 307.7016 -88469.5374 -53166.4227 307.7865 -12258.6809 -271.0641 455909.3249 14.9710 16.3752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3258000 WRITING COORDINATES TO DCD FILE AT STEP 3258000 WRITING COORDINATES TO RESTART FILE AT STEP 3258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3258000 FINISHED WRITING RESTART VELOCITIES SMD 3258100 -20.8687 -6.81229 -24.8874 0 0 -160.886 PRESSURE: 3258100 -11632.8 -79.773 38.5386 -79.773 -11729.9 -4.42411 43.3952 2.84219 -13046.9 GPRESSURE: 3258100 586.985 44.1161 124.084 -122.489 503.658 -107.84 -82.9345 132.763 -1112.67 PRESSAVG: 3258100 696.743 -4.98184 11.4554 -4.98184 490.827 40.0012 17.3034 48.225 -1250.89 GPRESSAVG: 3258100 689.23 -8.5488 10.5446 -1.00931 493.32 42.728 20.9037 42.5415 -1249.86 ENERGY: 3258100 6305.4602 12224.7115 5019.5037 253.0299 -113417.0922 1119.0090 0.6414 0.0000 35140.9329 -53353.8036 307.8830 -88494.7365 -53161.3841 307.7215 -12136.5416 -7.3419 455844.6982 -21.1064 -22.4370 SMD 3258200 -20.8001 -6.73436 -25.239 0 0 -136.525 PRESSURE: 3258200 -12095.6 80.0789 -197.181 80.0789 -11732.8 -366.027 -188.59 -358.784 -12312.5 GPRESSURE: 3258200 538.052 170.93 -96.0971 148.289 484.228 -192.216 -238.968 -168.584 -442.296 PRESSAVG: 3258200 689.142 -18.7816 48.3435 -18.7816 431.385 -137.437 52.4644 -132.219 -1036.2 GPRESSAVG: 3258200 695.464 -16.7854 63.4886 -18.9476 429.449 -145.286 37.4975 -130.102 -1040.69 ENERGY: 3258200 6419.4741 12208.7645 5037.4497 250.5428 -113581.9711 1216.5179 0.8017 0.0000 35172.0600 -53276.3603 308.1557 -88448.4203 -53086.5395 308.3248 -12046.9471 193.3280 455395.1169 28.1093 28.0748 SMD 3258300 -20.388 -6.39483 -25.1968 0 0 -139.525 PRESSURE: 3258300 -12490 222.37 -179.617 222.37 -12072.2 -401.553 -166.954 -404.543 -13500.4 GPRESSURE: 3258300 240.954 246.103 -360.448 91.4187 285.269 -180.981 -198.302 -342.014 -1036.05 PRESSAVG: 3258300 538.601 57.5627 64.6489 57.5627 515.2 30.5922 78.8671 30.3583 -1047.45 GPRESSAVG: 3258300 541.125 56.3315 48.8363 64.3704 508.206 32.1388 84.6624 39.213 -1042.33 ENERGY: 3258300 6342.4030 12310.2549 4999.2972 238.8937 -113929.6360 1343.1559 0.7020 0.0000 35499.2474 -53195.6820 311.0223 -88694.9293 -52998.4833 309.0727 -12687.5602 -169.9407 454287.2617 2.1180 2.3350 SMD 3258400 -20.5044 -6.28371 -25.1229 0 0 -144.734 PRESSURE: 3258400 -11716.2 269.046 212.681 269.046 -11716.5 -237.011 228.307 -239.993 -13412 GPRESSURE: 3258400 763.006 13.3595 129.327 184.845 596.473 -224.56 205.965 -88.4214 -1124.39 PRESSAVG: 3258400 644.961 101.348 51.8637 101.348 550.263 -73.8747 66.3541 -74.0358 -1135.52 GPRESSAVG: 3258400 636.557 109.527 66.4854 91.4886 550.071 -74.3791 66.5941 -79.8252 -1133.74 ENERGY: 3258400 6404.6437 12270.7253 4990.3893 251.6082 -113761.3516 1424.3831 0.7507 0.0000 35267.1831 -53151.6682 308.9891 -88418.8513 -52966.1211 309.5528 -12281.5365 78.3625 455551.9812 19.9004 17.6288 SMD 3258500 -20.7353 -6.08499 -24.7082 0 0 -173.617 PRESSURE: 3258500 -11573.5 433.336 -35.3578 433.336 -12030.1 -270.228 -29.5867 -268.59 -12960.8 GPRESSURE: 3258500 272.277 284.879 87.5962 300.708 89.1269 -31.9564 -50.1082 39.6186 -1038.45 PRESSAVG: 3258500 637.661 228.841 61.2587 228.841 442.266 -103.475 70.0578 -104.974 -1080.09 GPRESSAVG: 3258500 625.896 220.516 55.0317 235.862 449.475 -100.489 59.1041 -100.768 -1079.02 ENERGY: 3258500 6399.3718 12189.4164 4993.6697 255.2353 -113294.5781 1105.0085 0.2713 0.0000 35216.9825 -53134.6225 308.5493 -88351.6050 -52945.6424 308.9028 -12188.1566 -225.6821 456859.0433 -0.0553 -1.2161 SMD 3258600 -20.8828 -6.01762 -24.7455 0 0 -171.093 PRESSURE: 3258600 -12079.9 63.8136 211.373 63.8136 -11736.5 -31.3261 218.276 -23.2378 -13300.1 GPRESSURE: 3258600 243.895 93.5241 337.326 -52.0817 184.379 89.4027 285.536 -18.9086 -1139.28 PRESSAVG: 3258600 514.721 187.434 -62.4767 187.434 564.1 -32.3919 -58.9498 -31.5499 -1085.62 GPRESSAVG: 3258600 519.057 186.68 -67.6626 188.867 564.344 -34.6956 -47.2135 -34.6467 -1087.51 ENERGY: 3258600 6373.7525 12310.9161 5067.1197 251.9748 -113336.9286 1210.4118 1.1538 0.0000 35001.1685 -53120.4315 306.6585 -88121.6000 -52933.5343 308.3703 -12372.1595 -237.0023 455751.3307 -2.2679 -1.3706 SMD 3258700 -21.1163 -6.18535 -25.0581 0 0 -149.442 PRESSURE: 3258700 -10962.1 351.91 -52.0874 351.91 -11478 -234.368 -42.6032 -229.269 -13700.1 GPRESSURE: 3258700 1166.03 450.523 87.7718 248.669 756.459 -116.366 118.211 -160.63 -1160.24 PRESSAVG: 3258700 678.613 29.5695 -11.3241 29.5695 531.252 44.8344 -1.33616 55.393 -1190.85 GPRESSAVG: 3258700 689.145 43.74 -3.6447 10.5138 529.298 47.2173 -6.77436 52.5147 -1184.03 ENERGY: 3258700 6363.4352 12121.2021 5024.0197 238.0462 -113419.5419 1298.6551 0.5452 0.0000 35258.1065 -53115.5319 308.9096 -88373.6384 -52923.5506 308.5165 -12046.7290 254.0839 454346.8141 6.3378 11.4725 SMD 3258800 -20.92 -7.02315 -24.6142 0 0 -180.356 PRESSURE: 3258800 -11445 -36.803 -238.568 -36.803 -11759.6 77.7252 -234.928 89.3208 -13381.5 GPRESSURE: 3258800 764.751 -175.744 -135.924 -0.477744 425.202 82.7144 -226.519 158.4 -1112.68 PRESSAVG: 3258800 680.168 -1.1536 -68.9815 -1.1536 492.976 -23.3994 -60.8935 -14.1395 -1223.06 GPRESSAVG: 3258800 670.488 -14.2292 -72.4556 15.4996 492.894 -26.9192 -49.3153 -12.1211 -1225.52 ENERGY: 3258800 6347.0067 12169.0815 5010.1116 250.0313 -113443.9530 1356.6202 0.5123 0.0000 35283.7283 -53026.8612 309.1341 -88310.5895 -52841.6634 310.0414 -12195.3766 25.7571 454962.1438 -16.6376 -20.7130 SMD 3258900 -21.3675 -6.97071 -24.8146 0 0 -166.498 PRESSURE: 3258900 -11678 427.035 251.555 427.035 -11885.4 426.113 260.232 438.178 -12709.1 GPRESSURE: 3258900 902.106 196.997 218.063 104.139 592.186 385.613 37.0566 318.339 -455.104 PRESSAVG: 3258900 608.389 -5.23044 69.1514 -5.23044 528.587 54.099 80.1248 64.4676 -1099.72 GPRESSAVG: 3258900 615.552 -2.46312 64.2688 -17.7944 529.193 48.6334 76.9962 56.5584 -1106.18 ENERGY: 3258900 6367.4106 12255.0728 5048.0273 232.2851 -113710.4125 1462.8289 0.6001 0.0000 35252.0772 -53092.1106 308.8568 -88344.1878 -52913.0844 309.4511 -12090.8385 346.3960 455215.3155 12.4185 12.8569 SMD 3259000 -20.9637 -7.19795 -24.9509 0 0 -157.098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3259000 -12041.3 -24.108 -493.168 -24.108 -12170.4 -60.9953 -490.538 -56.704 -13361.4 GPRESSURE: 3259000 454.183 -82.1065 -194.018 -76.4292 138.309 -59.4933 -318.773 110.746 -1275.12 PRESSAVG: 3259000 672.299 -47.3755 -77.4804 -47.3755 396.854 -30.3112 -77.3031 -20.9861 -1008.49 GPRESSAVG: 3259000 668.392 -48.0936 -77.0936 -42.8708 398.555 -20.377 -67.415 -9.61361 -1004.25 TIMING: 3259000 CPU: 75831.6, 0.0233956/step Wall: 75831.6, 0.0233956/step, 17.8132 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3259000 6416.3001 12195.4483 4972.7909 253.3945 -113524.1640 1228.5243 0.6566 0.0000 35402.2201 -53054.8291 310.1722 -88457.0492 -52864.8492 310.3008 -12524.3765 -227.5435 455557.3444 20.2204 20.9003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3259000 WRITING COORDINATES TO DCD FILE AT STEP 3259000 WRITING COORDINATES TO RESTART FILE AT STEP 3259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3259000 FINISHED WRITING RESTART VELOCITIES SMD 3259100 -20.7321 -6.91422 -25.058 0 0 -149.727 PRESSURE: 3259100 -11187.7 -68.1252 253.237 -68.1252 -11638.9 142.705 255.331 143.702 -13150 GPRESSURE: 3259100 824.423 -52.7425 285.203 -69.3222 503.118 127.605 232.293 333.53 -1277.14 PRESSAVG: 3259100 582.771 -21.2981 -56.9392 -21.2981 475.463 -110.784 -54.3238 -111.209 -1036.91 GPRESSAVG: 3259100 571.623 -16.6503 -49.6173 -8.8333 471.273 -106.02 -70.6434 -106.273 -1041.58 ENERGY: 3259100 6400.8629 12300.2315 4996.2297 248.5393 -113438.5877 1202.5278 0.5110 0.0000 35339.9873 -52949.6982 309.6270 -88289.6855 -52766.6166 309.7204 -11992.1991 16.8012 455395.9843 7.1094 0.4382 SMD 3259200 -20.4661 -6.79907 -25.2333 0 0 -137.614 PRESSURE: 3259200 -11453.2 -43.0014 99.0301 -43.0014 -11783.6 -352.188 109.539 -348.133 -13415.2 GPRESSURE: 3259200 801.106 -108.562 256.627 -15.7101 471.614 -20.908 165.495 -106.256 -1113.98 PRESSAVG: 3259200 670.022 56.7899 -36.5855 56.7899 412.614 -93.5576 -27.2788 -86.0413 -1109.06 GPRESSAVG: 3259200 675.606 62.1388 -39.5711 50.2025 417.723 -91.9808 -26.361 -94.3748 -1106.05 ENERGY: 3259200 6471.5820 12250.5081 5001.2325 239.0099 -113257.2623 1188.6000 0.5659 0.0000 35174.5736 -52931.1903 308.1777 -88105.7638 -52745.2312 310.0032 -12217.3457 52.9147 455256.6258 -8.8077 -4.2411 SMD 3259300 -20.6559 -6.753 -25.3591 0 0 -128.944 PRESSURE: 3259300 -11162.3 -251.597 -21.069 -251.597 -11438.8 -56.3326 -18.7955 -54.4771 -13213.7 GPRESSURE: 3259300 769.687 -162.328 154.958 -128.741 535.585 94.3481 56.7569 -18.0355 -1116.85 PRESSAVG: 3259300 689.282 13.7452 -34.1511 13.7452 351.912 115.622 -29.3574 116.207 -1112.34 GPRESSAVG: 3259300 690.81 13.4288 -28.2333 20.0204 352.978 105.976 -27.2918 113.349 -1106.46 ENERGY: 3259300 6341.3312 12112.0892 5010.8560 250.7991 -113526.1419 1441.2647 0.0881 0.0000 35261.4559 -53108.2577 308.9389 -88369.7136 -52930.8378 309.1553 -11938.2574 62.8057 455251.0708 -23.7163 -20.8909 SMD 3259400 -20.6025 -6.74185 -25.5307 0 0 -117.093 PRESSURE: 3259400 -11602.3 -44.6074 -33.4315 -44.6074 -11815 4.60349 -22.0663 7.23696 -13570 GPRESSURE: 3259400 420.701 44.6909 17.3821 121.29 210.042 135.433 -18.2405 77.7454 -1589.27 PRESSAVG: 3259400 696.134 -3.77083 -32.6861 -3.77083 456.911 -25.6126 -22.979 -21.3504 -1114.02 GPRESSAVG: 3259400 699.31 -7.53566 -40.9854 -11.2878 458.854 -39.9176 -25.3729 -9.35934 -1117.16 ENERGY: 3259400 6398.5199 12200.8411 5006.2338 243.1840 -113473.1189 1287.2234 0.6799 0.0000 35267.8239 -53068.6129 308.9947 -88336.4368 -52882.7144 309.3014 -12329.1134 -319.5083 455727.6621 13.0078 13.6689 SMD 3259500 -20.4161 -7.25014 -25.1374 0 0 -144.488 PRESSURE: 3259500 -11759.6 -4.40683 -309.064 -4.40683 -12238.4 -71.8727 -304.641 -73.2016 -12705.4 GPRESSURE: 3259500 771.863 -160.196 -292.288 42.3371 282.139 110.857 -422.327 104.134 -741.219 PRESSAVG: 3259500 633.617 -18.7797 -70.0306 -18.7797 458.921 38.077 -64.1068 40.7285 -1052.86 GPRESSAVG: 3259500 642.958 -21.2794 -67.592 -24.0504 463.255 48.3006 -56.0568 29.4629 -1055.42 ENERGY: 3259500 6403.6158 12320.3718 5016.0750 249.4583 -113479.9936 1212.3860 0.4767 0.0000 35168.9128 -53108.6972 308.1281 -88277.6100 -52922.4459 309.7703 -12234.4789 104.2609 455079.3314 13.2245 16.9307 SMD 3259600 -20.7022 -7.67941 -24.7024 0 0 -174.781 PRESSURE: 3259600 -11746.6 150.27 145.751 150.27 -11733.6 -219.225 155.636 -228.151 -13014.5 GPRESSURE: 3259600 634.886 255.838 -40.8589 174.643 494.731 66.4323 -223.107 -97.1269 -922.746 PRESSAVG: 3259600 612.291 -73.906 -53.2176 -73.906 601.33 -8.73011 -44.8721 -12.4889 -1137.8 GPRESSAVG: 3259600 617.13 -71.7477 -54.5338 -74.0502 590.139 -14.1731 -56.1017 -5.06522 -1137.56 ENERGY: 3259600 6381.2981 12212.6461 5025.3593 247.3666 -113585.5156 1229.2503 0.7606 0.0000 35360.0666 -53128.7679 309.8029 -88488.8345 -52941.1715 309.4514 -12164.9053 68.9573 454436.1138 25.2744 23.2373 SMD 3259700 -20.9434 -7.52748 -24.49 0 0 -189.608 PRESSURE: 3259700 -11999.3 -147.519 65.1023 -147.519 -12497.2 -39.5398 81.0173 -58.0208 -13505.2 GPRESSURE: 3259700 407.584 -57.767 -46.826 35.759 89.7389 154.105 6.76675 2.685 -1480.27 PRESSAVG: 3259700 627.379 21.6903 60.2555 21.6903 511.809 -24.0597 72.389 -40.4372 -1102.58 GPRESSAVG: 3259700 614.646 26.8803 60.8822 19.642 513.78 -26.4504 74.4099 -41.7115 -1100.89 ENERGY: 3259700 6393.1706 12258.1427 5024.9324 258.7120 -113515.2507 1173.8195 1.1065 0.0000 35160.4052 -53244.9617 308.0536 -88405.3669 -53055.0790 309.0862 -12667.2212 -327.6500 456171.2665 12.2020 9.1770 SMD 3259800 -21.09 -7.48817 -24.5727 0 0 -183.932 PRESSURE: 3259800 -11945.8 -16.4875 -356.489 -16.4875 -11349 -103.2 -338.295 -106.637 -12868.4 GPRESSURE: 3259800 811.088 11.9407 -276.763 34.953 963.525 -75.7421 -328.978 -153.143 -794.177 PRESSAVG: 3259800 632.998 33.539 -3.46417 33.539 411.33 -20.9724 11.546 -31.1507 -1093.9 GPRESSAVG: 3259800 636.049 19.676 -0.427084 45.4529 413.161 -14.5613 8.67505 -28.0743 -1088.93 ENERGY: 3259800 6363.5833 12216.9870 4988.2346 232.0762 -113580.1513 1427.9406 0.8798 0.0000 35159.1845 -53191.2652 308.0429 -88350.4498 -53011.1248 308.1030 -12054.3843 326.8118 454348.8079 -16.5241 -13.2395 SMD 3259900 -21.4001 -7.45269 -25.0442 0 0 -151.245 PRESSURE: 3259900 -11320.4 -112.591 -4.10185 -112.591 -11773.1 77.0228 7.38762 83.9593 -12957.3 GPRESSURE: 3259900 824.441 -11.3463 158.152 57.6113 615.937 -93.4034 -40.6941 -39.3987 -966.551 PRESSAVG: 3259900 635.038 154.292 -90.133 154.292 465.782 -70.3415 -74.7089 -68.8718 -1125.62 GPRESSAVG: 3259900 622.596 164.362 -90.9477 138.905 465.83 -77.319 -73.843 -79.8438 -1127.56 ENERGY: 3259900 6385.7364 12282.5572 5036.4023 243.1133 -113564.0912 1220.9329 0.7318 0.0000 35106.6883 -53287.9290 307.5830 -88394.6173 -53107.5202 308.8062 -12016.9199 157.9423 454133.5601 -8.2652 -13.0438 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3260000 -21.3689 -7.14216 -25.1412 0 0 -144.573 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3260000 -11339.6 367.359 -512.298 367.359 -12145.6 235.602 -487.198 240.596 -13337.7 GPRESSURE: 3260000 710.539 429.789 -314.917 213.644 369.329 22.4782 -158.469 77.8021 -1361.55 PRESSAVG: 3260000 727.832 90.9356 -42.7583 90.9356 500.977 5.39137 -25.6297 10.8728 -1134.7 GPRESSAVG: 3260000 731.659 94.8196 -48.1885 102.36 501.236 16.7987 -19.3104 1.34005 -1135.28 TIMING: 3260000 CPU: 75854.9, 0.0232704/step Wall: 75854.9, 0.0232704/step, 17.7113 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260000 6443.6147 12093.6938 5031.2694 255.7673 -113204.6020 1026.7897 1.0857 0.0000 35080.8156 -53271.5659 307.3563 -88352.3815 -53089.6705 308.8515 -12274.3070 -93.8959 454509.2533 31.3686 32.5393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3260000 WRITING COORDINATES TO DCD FILE AT STEP 3260000 WRITING COORDINATES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART VELOCITIES SMD 3260100 -21.389 -6.97127 -24.7935 0 0 -168.798 PRESSURE: 3260100 -11082.1 417.302 57.5096 417.302 -11567.6 -11.6698 82.7265 -6.07748 -13074.6 GPRESSURE: 3260100 920.389 154.101 53.9568 -16.1343 642.335 -2.44336 26.3095 -47.5654 -870.938 PRESSAVG: 3260100 662.58 174.28 -74.6282 174.28 511.541 -69.8486 -44.8241 -62.2612 -1221.73 GPRESSAVG: 3260100 674.283 166.5 -77.9011 166.934 506.236 -72.2591 -43.4857 -40.9392 -1223.87 ENERGY: 3260100 6379.4877 12330.7742 5007.3915 259.2743 -113643.3822 1260.7822 2.7243 0.0000 35214.9917 -53187.9563 308.5319 -88402.9481 -53006.1357 308.5777 -11908.1062 230.5952 453329.2785 -15.8685 -14.4489 SMD 3260200 -21.5812 -6.72152 -24.7978 0 0 -168.571 PRESSURE: 3260200 -11190 523.51 87.2365 523.51 -11988.2 -324.981 112.028 -310.199 -13298.9 GPRESSURE: 3260200 927.43 80.2009 104.757 286.545 518.839 -185.922 64.213 -78.9116 -1035.21 PRESSAVG: 3260200 722.698 143.336 -145.09 143.336 498.897 -50.676 -119.108 -41.7998 -1148.61 GPRESSAVG: 3260200 726.217 144.571 -139.221 143.522 500.492 -48.7727 -121.94 -47.2215 -1155.87 ENERGY: 3260200 6374.8078 12215.2801 5023.0248 224.3701 -113342.5862 1124.1001 2.0184 0.0000 35211.6545 -53167.3304 308.5026 -88378.9849 -52982.0625 308.6311 -12159.0200 137.0190 454242.9767 24.3282 23.6117 LDB: ============= START OF LOAD BALANCING ============== 75904 LDB: ============== END OF LOAD BALANCING =============== 75904 SMD 3260300 -21.2662 -6.90128 -24.9968 0 0 -154.813 PRESSURE: 3260300 -11880.8 358.905 181.142 358.905 -12163.7 -234.756 198.485 -222.802 -14332.8 GPRESSURE: 3260300 460.771 143.975 247.852 135.263 265.506 -122.801 290.205 11.0178 -1815.14 PRESSAVG: 3260300 748.128 132.338 66.4055 132.338 473.898 -24.005 84.5725 -12.3874 -1198.52 GPRESSAVG: 3260300 739.834 132.032 54.3536 138.715 474.562 -25.5457 81.1556 -14.8851 -1193.75 ENERGY: 3260300 6380.4255 12174.5184 5073.8728 249.3289 -113375.9228 1062.0624 2.5129 0.0000 35238.3232 -53194.8788 308.7363 -88433.2020 -53005.2939 308.5499 -12792.4147 -362.9539 455112.4757 7.8364 6.8816 LDB: ============= START OF LOAD BALANCING ============== 75906.3 LDB: TIME 75906.3 LOAD: AVG 1.54317 MAX 1.58756 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26176 LDB: TIME 75906.3 LOAD: AVG 1.54317 MAX 1.58756 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26176 LDB: ============== END OF LOAD BALANCING =============== 75906.3 SMD 3260400 -21.1359 -6.94131 -25.1843 0 0 -141.852 PRESSURE: 3260400 -11716.2 365.11 -19.8232 365.11 -11056.4 -204.187 2.12183 -192.614 -13470.2 GPRESSURE: 3260400 845.056 -54.8681 80.2723 -34.9004 868.527 -66.6579 91.5257 -44.6241 -1232.09 PRESSAVG: 3260400 818.2 82.5234 12.1783 82.5234 533.214 -32.0517 31.6979 -20.4281 -1292.27 GPRESSAVG: 3260400 820.165 78.3981 32.1119 82.9769 532.236 -28.5447 28.9452 -21.5413 -1288.01 ENERGY: 3260400 6486.7766 12223.3679 5012.9895 254.4611 -113485.3541 1151.6825 1.3271 0.0000 35205.3461 -53149.4033 308.4473 -88354.7494 -52966.1249 309.2615 -12080.9366 160.4989 454008.8614 19.7143 21.4641 SMD 3260500 -20.9311 -6.79 -24.7657 0 0 -171.011 PRESSURE: 3260500 -12446.5 -83.6565 -174.631 -83.6565 -11883.9 -153.011 -148.821 -144.397 -13742.7 GPRESSURE: 3260500 365.992 -75.3167 -63.2634 -92.3201 258.133 -34.0576 2.32171 94.7205 -1375.12 PRESSAVG: 3260500 756.405 93.9584 -119.358 93.9584 611.994 -76.4355 -90.4009 -66.029 -1392.32 GPRESSAVG: 3260500 757.379 110.36 -122.662 101.669 616.847 -75.3861 -80.827 -63.5472 -1394.96 ENERGY: 3260500 6417.0700 12311.6803 5065.2858 237.8134 -113765.2564 1205.5445 1.0379 0.0000 35342.3001 -53184.5245 309.6473 -88526.8246 -52996.0679 309.0985 -12691.0323 -250.3317 454000.0110 -7.9742 -6.9121 SMD 3260600 -20.821 -7.03779 -24.473 0 0 -191.417 PRESSURE: 3260600 -11471.2 -278.866 -260.16 -278.866 -11978.7 -221.127 -239.244 -222.346 -13665.4 GPRESSURE: 3260600 784.055 -10.4245 -196.06 -42.5143 183.017 -48.403 -231.774 61.1649 -1484.88 PRESSAVG: 3260600 664.98 36.7695 -8.69805 36.7695 620.262 13.919 14.8624 16.8568 -1202.27 GPRESSAVG: 3260600 667.55 26.1465 -16.0038 39.9941 613.061 5.21962 17.365 5.83775 -1202.8 ENERGY: 3260600 6446.4799 12231.1827 5037.1302 243.4865 -113678.1402 1234.7867 0.7956 0.0000 35355.7901 -53128.4884 309.7654 -88484.2785 -52943.5538 309.3358 -12371.7764 -172.6035 454821.1855 27.6563 25.9378 SMD 3260700 -20.8186 -7.15422 -24.8136 0 0 -167.821 PRESSURE: 3260700 -11366.7 -277.219 -364.078 -277.219 -11336.2 17.5435 -338.631 16.5074 -12789.9 GPRESSURE: 3260700 743.645 -62.8817 -415.278 -305.498 762.449 225.75 -222.78 -99.0778 -768.594 PRESSAVG: 3260700 723.219 94.0785 -67.893 94.0785 363.616 -14.5785 -45.2557 -17.1206 -1151.95 GPRESSAVG: 3260700 713.077 105.457 -60.1953 79.4114 375.755 -18.7541 -55.8062 -6.58678 -1148.36 ENERGY: 3260700 6409.5264 12279.2124 4987.9739 273.0236 -113748.8143 1366.2242 0.7654 0.0000 35234.0406 -53198.0479 308.6988 -88432.0885 -53015.1340 309.5778 -11830.9438 245.8334 454226.8192 -21.7035 -19.8422 SMD 3260800 -20.572 -6.66928 -25.4306 0 0 -125.023 PRESSURE: 3260800 -11411 -52.6413 -343.093 -52.6413 -12198.6 63.9254 -324.974 68.6028 -12963.6 GPRESSURE: 3260800 870.356 55.1139 -110.735 43.2371 442.34 179.181 -313.383 103.219 -979.536 PRESSAVG: 3260800 728.876 128.653 -53.6443 128.653 341.402 -48.8784 -31.5287 -45.9356 -1113.2 GPRESSAVG: 3260800 734.879 109.476 -55.2376 126.885 344.609 -42.1722 -32.8871 -51.3417 -1115.7 ENERGY: 3260800 6504.5999 12267.3969 5008.5796 243.7184 -113586.8602 1272.2342 0.5694 0.0000 35185.1493 -53104.6125 308.2704 -88289.7618 -52922.6109 309.2460 -12191.0508 111.0535 455004.7866 -14.3081 -12.0698 SMD 3260900 -20.4483 -7.06196 -25.8742 0 0 -94.2677 PRESSURE: 3260900 -11640.2 -86.3924 -315.348 -86.3924 -11994.9 279.789 -295.577 273.092 -13123.9 GPRESSURE: 3260900 867.532 105.645 -137.908 -180.138 516.567 222.108 -63.0203 268.989 -1028.95 PRESSAVG: 3260900 725.779 57.8217 -62.9 57.8217 392.064 10.3216 -44.8622 10.3502 -1080.78 GPRESSAVG: 3260900 728.253 65.699 -62.9797 60.1278 380.887 15.8127 -42.6581 20.6994 -1080.07 ENERGY: 3260900 6386.1610 12359.6725 5012.7867 247.5618 -113546.9037 1197.1553 0.9694 0.0000 35225.1084 -53117.4886 308.6205 -88342.5970 -52928.1547 309.5075 -12252.9968 118.3840 455707.5085 12.3539 9.6885 SMD 3261000 -20.3466 -7.01867 -26.0179 0 0 -84.3541 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3261000 -11582.4 -180.84 -68.8508 -180.84 -11854.6 -113.325 -49.4143 -109.552 -13490.9 GPRESSURE: 3261000 567.024 -91.559 36.6842 -277.167 292.344 -95.5652 -20.4781 -96.6486 -1311.39 PRESSAVG: 3261000 695.812 -5.07885 -6.05388 -5.07885 453.395 3.19345 11.5502 2.89053 -1109.46 GPRESSAVG: 3261000 689.85 -9.73475 -6.82216 8.36958 446.312 -6.37576 22.9647 -3.44032 -1110.84 TIMING: 3261000 CPU: 75878.3, 0.0234746/step Wall: 75878.3, 0.0234746/step, 17.8602 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3261000 6375.0222 12328.1388 5013.5984 254.7930 -113580.3671 1178.5838 0.5952 0.0000 35342.9406 -53086.6950 309.6529 -88429.6356 -52892.4782 309.6427 -12309.2784 -150.6740 455600.8401 13.2489 8.4422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3261000 WRITING COORDINATES TO DCD FILE AT STEP 3261000 WRITING COORDINATES TO RESTART FILE AT STEP 3261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3261000 FINISHED WRITING RESTART VELOCITIES SMD 3261100 -20.5053 -6.55737 -25.3145 0 0 -133.295 PRESSURE: 3261100 -11131.4 96.7081 -42.3381 96.7081 -11649.9 -341.333 -22.6633 -336.75 -13239.2 GPRESSURE: 3261100 760.762 78.87 35.5992 30.3254 363.375 -121.449 -46.3803 -147.197 -1079.03 PRESSAVG: 3261100 745.389 -1.59699 25.9585 -1.59699 443.123 11.2326 47.8617 17.5661 -1170.77 GPRESSAVG: 3261100 746.577 -7.27047 15.6494 -10.8377 440.15 17.2897 35.6811 8.9624 -1170.4 ENERGY: 3261100 6374.7586 12273.6601 5014.0105 232.0430 -113345.4779 1162.0838 0.7986 0.0000 35222.0984 -53066.0249 308.5941 -88288.1233 -52875.0429 309.3212 -12006.8302 15.0356 455492.5145 5.9134 5.4413 SMD 3261200 -20.4875 -6.6512 -24.9201 0 0 -160.769 PRESSURE: 3261200 -11661.7 366.981 60.065 366.981 -12204.9 98.2161 96.0716 101.695 -14220.2 GPRESSURE: 3261200 326.448 152.282 174.325 394.107 210.152 156.393 36.5371 205.434 -1687.48 PRESSAVG: 3261200 643.908 -15.1391 70.5079 -15.1391 455.427 56.6376 98.6626 59.3778 -1127.07 GPRESSAVG: 3261200 640.468 -15.6593 76.8669 -14.6257 468.399 54.3634 99.1168 67.1371 -1122.37 ENERGY: 3261200 6452.7587 12301.3612 4993.0850 263.7856 -113536.6492 1095.3428 1.6766 0.0000 35318.9021 -53109.7371 309.4423 -88428.6392 -52910.9718 309.1302 -12695.5951 -383.6255 455724.8621 -9.2443 -4.5025 SMD 3261300 -20.9409 -7.10962 -25.0297 0 0 -153.222 PRESSURE: 3261300 -11107.1 341.31 180.043 341.31 -11157.3 128.663 215.968 135.837 -13354.5 GPRESSURE: 3261300 998.683 255.997 30.3291 196.441 819.594 56.8647 190.674 77.5518 -856.783 PRESSAVG: 3261300 796.829 85.9768 103.93 85.9768 436.329 69.4601 140.798 77.2135 -1309.6 GPRESSAVG: 3261300 803.574 92.6614 105.429 84.3738 430.323 65.6618 142.447 81.5407 -1314.41 ENERGY: 3261300 6416.3614 12334.6860 5023.7214 257.2460 -113577.3029 1411.2213 1.6207 0.0000 35038.8229 -53093.6231 306.9884 -88132.4460 -52909.3822 308.9834 -11872.9653 320.4977 454635.6623 -25.4797 -26.8373 SMD 3261400 -20.856 -7.19474 -24.8676 0 0 -164.557 PRESSURE: 3261400 -11275.5 138.555 444.616 138.555 -11709.7 13.0843 471.234 22.7752 -13511.9 GPRESSURE: 3261400 818.216 31.763 294.376 -4.81566 412.36 130.826 297.149 112.484 -1082.71 PRESSAVG: 3261400 684.719 24.8997 70.2619 24.8997 494.147 -58.5321 105.558 -47.5392 -1171.77 GPRESSAVG: 3261400 687.276 27.4035 64.4928 27.7423 489.762 -50.686 110.131 -58.0642 -1171.09 ENERGY: 3261400 6409.2629 12148.3540 4993.2294 252.0590 -113729.9487 1385.4716 1.2078 0.0000 35450.4642 -53089.8997 310.5949 -88540.3639 -52895.8122 309.2570 -12165.6926 49.2873 454305.4311 2.3667 1.9840 SMD 3261500 -20.974 -6.9541 -25.1232 0 0 -146.862 PRESSURE: 3261500 -11771 -11.8849 294.529 -11.8849 -12197.3 -318.296 317.914 -307.302 -13665.6 GPRESSURE: 3261500 46.9786 -142.522 438.525 -31.541 -39.2385 -159.353 394.762 8.10136 -1694.05 PRESSAVG: 3261500 623.115 -33.7095 83.7434 -33.7095 545.217 -70.0302 109.556 -58.818 -1130.7 GPRESSAVG: 3261500 619.045 -30.508 104.829 -36.3524 553.519 -74.7693 114.504 -56.3399 -1127.44 ENERGY: 3261500 6418.0521 12381.4123 5027.6376 269.1036 -113247.6749 1001.4619 0.9327 0.0000 35145.2543 -53003.8205 307.9209 -88149.0747 -52815.6207 310.2511 -12544.6366 -562.1046 455520.2343 12.5436 15.0409 SMD 3261600 -20.6751 -7.02112 -24.9028 0 0 -162.249 PRESSURE: 3261600 -11712.9 -319.87 105.709 -319.87 -11373.1 -186.537 126.341 -172.933 -13685.1 GPRESSURE: 3261600 615.911 -70.287 128.068 -405.538 622.495 -119.301 170.615 -55.1411 -1162.35 PRESSAVG: 3261600 621.376 -15.0117 152.443 -15.0117 690.77 59.4012 174.894 71.2656 -1344.08 GPRESSAVG: 3261600 620.159 -15.6591 141.426 -15.6401 689.941 66.0228 168.811 68.2223 -1342.98 ENERGY: 3261600 6485.6933 12414.5971 4986.1045 265.3884 -113728.1243 1295.4691 0.9839 0.0000 35203.3468 -53076.5411 308.4298 -88279.8880 -52890.0120 309.8563 -12257.0606 25.3529 454165.2675 -10.6457 -10.9609 SMD 3261700 -20.9962 -7.47824 -24.8202 0 0 -168.059 PRESSURE: 3261700 -11957.4 174.306 274.117 174.306 -11152 -331.723 294.217 -321.874 -13700.4 GPRESSURE: 3261700 682.272 71.227 267.135 129.866 819.102 -310.909 231.193 -259.251 -1306.97 PRESSAVG: 3261700 698.03 11.593 130.048 11.593 698.998 -11.4002 147.778 1.69323 -1366.88 GPRESSAVG: 3261700 706.105 8.25007 128.744 7.40928 692.138 -12.2034 152.347 12.149 -1369.01 ENERGY: 3261700 6373.7923 12472.1472 5037.6773 257.4081 -113697.3755 1248.5310 1.0306 0.0000 35199.6103 -53107.1787 308.3971 -88306.7890 -52919.2477 310.1867 -12269.9432 64.8010 453997.1460 10.0499 9.7436 SMD 3261800 -20.966 -6.94345 -24.8759 0 0 -164.253 PRESSURE: 3261800 -11464.9 91.8687 29.1478 91.8687 -11339.5 16.7182 45.365 22.2253 -13340.2 GPRESSURE: 3261800 930.937 53.6055 206.064 56.109 566.265 153.364 314.024 -4.72867 -1098.24 PRESSAVG: 3261800 692.509 -26.1782 117.092 -26.1782 562.08 -45.4332 132.819 -32.452 -1273.88 GPRESSAVG: 3261800 687.342 -25.7014 117.035 -20.0713 566.044 -61.7236 127.393 -28.499 -1278.59 ENERGY: 3261800 6457.6628 12389.2993 5029.8211 261.6200 -113722.9397 1273.5089 0.4400 0.0000 35194.7720 -53115.8158 308.3547 -88310.5877 -52938.3834 309.7686 -12048.1896 132.9874 453497.3473 -6.4304 -8.4010 SMD 3261900 -21.4376 -6.14831 -25.1771 0 0 -143.399 PRESSURE: 3261900 -12283.4 131.183 160.698 131.183 -12369.2 -362.164 174.362 -357.179 -14218.6 GPRESSURE: 3261900 507.751 42.4214 84.8703 -0.945719 -70.1557 -305.904 -30.6821 -190.32 -1886.59 PRESSAVG: 3261900 711.096 -6.78576 48.0368 -6.78576 597.512 50.2184 62.8138 55.9507 -1263.77 GPRESSAVG: 3261900 715.172 -13.4899 49.5633 2.04535 599.962 67.369 63.945 49.798 -1260.75 ENERGY: 3261900 6488.0630 12287.2294 5047.6590 274.5620 -113472.7589 915.5362 0.9908 0.0000 35241.2486 -53217.4699 308.7619 -88458.7186 -53027.3661 309.2761 -12957.0884 -482.9982 455053.9710 14.9446 18.1287 SMD 3262000 -20.7774 -5.98397 -24.8304 0 0 -167.555 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3262000 -12007.6 -198.017 89.2173 -198.017 -11920.4 20.5026 104.286 18.897 -13748.5 GPRESSURE: 3262000 576.423 -168.822 106.513 -248.029 563.095 135.654 -81.2696 27.4425 -1337.95 PRESSAVG: 3262000 827.707 -83.7962 91.2064 -83.7962 473.792 28.3657 103.368 29.7642 -1319.01 GPRESSAVG: 3262000 816.958 -76.783 89.1435 -97.2658 484.439 33.0914 99.682 26.4511 -1322 TIMING: 3262000 CPU: 75901.6, 0.0232397/step Wall: 75901.6, 0.0232397/step, 17.6751 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3262000 6344.2855 12180.8887 5030.1829 257.8069 -113532.4229 1103.5973 0.6555 0.0000 35295.7247 -53319.2813 309.2392 -88615.0060 -53125.1381 309.3140 -12558.8469 -66.1452 454517.3366 -5.8373 -6.8674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3262000 WRITING COORDINATES TO DCD FILE AT STEP 3262000 WRITING COORDINATES TO RESTART FILE AT STEP 3262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3262000 FINISHED WRITING RESTART VELOCITIES SMD 3262100 -20.6363 -6.39854 -25.151 0 0 -145.347 PRESSURE: 3262100 -11516.3 -290.614 -4.99335 -290.614 -11916.6 -100.195 15.2625 -104.952 -13493.8 GPRESSURE: 3262100 709.495 -243.052 103.408 -128.555 334.527 -53.8134 -55.6055 -25.1207 -1324.76 PRESSAVG: 3262100 771.709 -42.2064 46.2746 -42.2064 556.325 10.6867 64.3602 9.12328 -1227.21 GPRESSAVG: 3262100 781.779 -37.5488 47.9004 -29.3499 534.867 3.4144 66.4852 19.6876 -1230.64 ENERGY: 3262100 6513.6183 12208.4946 4989.0484 247.1647 -113297.8979 857.6167 1.2787 0.0000 35231.0797 -53249.5967 308.6728 -88480.6764 -53065.9874 308.3714 -12308.9075 -93.5804 454937.2138 33.6097 28.6680 SMD 3262200 -20.5859 -6.09239 -25.0035 0 0 -155.665 PRESSURE: 3262200 -11668.1 136.825 89.544 136.825 -12229.4 -164.543 103.895 -174.263 -13133.2 GPRESSURE: 3262200 880.46 34.9418 179.754 132.819 165.607 38.7814 109.07 -170.875 -1014.42 PRESSAVG: 3262200 640.566 -24.2734 183.944 -24.2734 497.101 -31.1489 201.337 -40.0627 -1099.79 GPRESSAVG: 3262200 638.289 -26.2804 188.303 -33.9918 507.683 -30.7945 203.924 -48.3372 -1098.7 ENERGY: 3262200 6453.5940 12252.7841 5007.6807 231.7857 -113596.4090 1130.7125 0.9100 0.0000 35161.4832 -53357.4587 308.0630 -88518.9419 -53177.0286 309.1670 -12343.5626 10.5502 454433.3238 12.6250 15.7562 SMD 3262300 -20.8301 -5.94744 -25.0436 0 0 -152.952 PRESSURE: 3262300 -11652.5 -138.804 329.001 -138.804 -11879.2 -73.5545 323.673 -76.8908 -13540.5 GPRESSURE: 3262300 607.403 9.69296 200.532 -175.794 326.663 -69.7281 160.58 -42.2911 -1367.75 PRESSAVG: 3262300 577.576 -1.64668 86.4009 -1.64668 486.096 -46.8909 90.4133 -54.9533 -1099.7 GPRESSAVG: 3262300 572.549 -5.54045 81.6548 -7.33468 486.453 -43.5535 92.4271 -58.9681 -1089.93 ENERGY: 3262300 6352.1531 12310.9089 4950.6148 250.6079 -113402.4766 894.0117 0.6678 0.0000 35330.6617 -53312.8507 309.5453 -88643.5124 -53114.5469 308.9887 -12357.3998 -144.5609 453999.0995 -12.0092 -10.3105 SMD 3262400 -21.1116 -6.2496 -24.9637 0 0 -158.571 PRESSURE: 3262400 -11738.6 159.31 184.823 159.31 -11114 -23.7256 182.585 -14.3219 -12736.6 GPRESSURE: 3262400 708.401 16.8866 117.523 212.75 893.435 187.327 275.986 224.694 -588.811 PRESSAVG: 3262400 590.525 -91.1405 152.2 -91.1405 511.018 -48.1937 149.181 -44.1963 -1155.92 GPRESSAVG: 3262400 586.726 -96.4869 155.273 -85.4602 508.662 -48.5031 145.696 -46.1794 -1162.18 ENERGY: 3262400 6374.4570 12286.0097 4973.8754 241.0150 -113551.2521 1168.4727 0.5994 0.0000 35239.0737 -53267.7491 308.7428 -88506.8228 -53080.3679 308.7898 -11863.0556 337.6751 453375.6703 -18.1255 -22.2652 SMD 3262500 -21.5528 -6.82543 -24.7761 0 0 -171.679 PRESSURE: 3262500 -11818.3 -101.11 610.735 -101.11 -11765.9 -313.416 614.259 -308.654 -13851.4 GPRESSURE: 3262500 880.494 -66.0665 412.34 -57.4423 610.562 -18.852 446.513 -106.859 -1610.9 PRESSAVG: 3262500 528.896 -57.0654 83.3508 -57.0654 579.286 -65.3248 81.3466 -57.8129 -1177.66 GPRESSAVG: 3262500 530.96 -56.6951 74.9364 -53.2392 582.325 -60.3131 76.1238 -52.0134 -1175 ENERGY: 3262500 6485.8241 12294.3323 5036.0792 225.3317 -113685.5984 1163.5852 0.2417 0.0000 35190.4583 -53289.7458 308.3169 -88480.2041 -53115.4086 308.7669 -12478.5240 -39.9473 453741.4872 -23.1593 -20.5701 SMD 3262600 -21.8133 -6.95414 -24.4538 0 0 -194.135 PRESSURE: 3262600 -11781.3 143.725 256.54 143.725 -11800.3 -48.7913 270.97 -45.2394 -13338.8 GPRESSURE: 3262600 670.694 -2.76738 166.393 -19.593 559.342 -43.1686 162.165 -103.425 -1278.6 PRESSAVG: 3262600 768.338 -109.766 133.904 -109.766 449.11 -16.4071 144.158 -11.7228 -1218.86 GPRESSAVG: 3262600 774.366 -98.826 142.897 -116.232 447.799 -18.2437 127.366 -10.9029 -1222.76 ENERGY: 3262600 6450.9233 12210.7617 5063.8938 258.7042 -113394.8321 1090.6899 0.4516 0.0000 35035.7005 -53283.7070 306.9610 -88319.4076 -53104.4073 308.1382 -12306.8019 -16.1864 453991.8418 -0.4709 -0.1991 SMD 3262700 -21.5279 -6.60644 -24.2835 0 0 -206.039 PRESSURE: 3262700 -11897.4 -98.1861 16.7492 -98.1861 -12433.9 -70.2514 30.6474 -75.3176 -13774.7 GPRESSURE: 3262700 338.703 -1.62623 -45.7719 -283.524 21.4682 -91.7514 -70.6748 -38.4525 -1718.97 PRESSAVG: 3262700 717.18 -26.4335 192.65 -26.4335 393.727 45.6652 206.183 45.5923 -1106.05 GPRESSAVG: 3262700 711.403 -33.4881 191.269 -29.922 391.375 47.9815 221.861 41.4954 -1110.94 ENERGY: 3262700 6337.1317 12422.3597 4998.7498 240.1702 -113399.7653 958.7872 0.5662 0.0000 35176.9122 -53265.0886 308.1982 -88442.0007 -53068.3988 307.7238 -12701.9958 -452.9322 455049.2764 1.6174 -2.7196 SMD 3262800 -20.9602 -6.52029 -24.6938 0 0 -177.604 PRESSURE: 3262800 -11921.7 50.106 226.465 50.106 -11752.5 -368.361 234.573 -369.022 -13054.1 GPRESSURE: 3262800 544.112 -49.817 46.3558 -110.311 726.172 -312.968 22.0486 -156.174 -710.548 PRESSAVG: 3262800 641.917 -128.376 135.859 -128.376 468.259 0.998535 148.569 -4.92735 -1157.84 GPRESSAVG: 3262800 639.77 -125.103 132.93 -113.611 476.119 -6.90338 150.597 -7.79177 -1155.38 ENERGY: 3262800 6448.9942 12137.5550 5013.7795 244.5368 -113412.7949 1108.6551 0.7225 0.0000 35293.1105 -53165.4413 309.2163 -88458.5517 -52978.3819 308.5649 -12242.7727 186.5785 454669.1518 -15.8877 -13.1629 SMD 3262900 -20.7967 -6.83132 -24.9965 0 0 -156.643 PRESSURE: 3262900 -11919.1 127.998 897.642 127.998 -12539.4 304.643 899.277 304.617 -13271 GPRESSURE: 3262900 354.434 -158.325 566.785 -56.8309 -86.5652 142.626 472.178 187.593 -1205.05 PRESSAVG: 3262900 770.332 -55.5576 148.208 -55.5576 317.827 87.1708 153.798 87.1686 -1175.39 GPRESSAVG: 3262900 766.153 -55.2467 145.991 -66.5141 310.264 81.6573 151.947 88.3676 -1168.36 ENERGY: 3262900 6478.7115 12273.7312 5062.4059 264.2115 -113409.4612 909.5376 0.6289 0.0000 35184.1049 -53236.1297 308.2612 -88420.2346 -53051.8718 308.7581 -12576.5060 -312.3927 454578.3092 -29.0769 -30.6466 SMD 3263000 -20.4404 -6.80465 -24.8356 0 0 -167.889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3263000 -11134 -147.267 211.528 -147.267 -11880.3 18.8434 197.351 33.6072 -12951.2 GPRESSURE: 3263000 1142.64 -193.124 -11.2591 -188.271 527.33 -47.9572 1.47614 161.847 -964.619 PRESSAVG: 3263000 787.093 -87.1421 91.8219 -87.1421 421.656 126.384 81.0669 135.167 -1203.12 GPRESSAVG: 3263000 788.176 -93.7866 101.446 -84.3893 423.387 129.152 81.2763 132.565 -1212.39 TIMING: 3263000 CPU: 75925, 0.0234434/step Wall: 75925, 0.0234434/step, 17.8235 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3263000 6458.0219 12219.2944 5000.9053 239.7159 -113559.4617 1256.8184 1.7599 0.0000 35089.9980 -53292.9478 307.4367 -88382.9458 -53102.5591 308.8793 -11988.4986 235.1170 455235.7390 1.8769 -0.2742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3263000 WRITING COORDINATES TO DCD FILE AT STEP 3263000 WRITING COORDINATES TO RESTART FILE AT STEP 3263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3263000 FINISHED WRITING RESTART VELOCITIES SMD 3263100 -20.9382 -6.28272 -24.7639 0 0 -172.938 PRESSURE: 3263100 -11430.2 -33.7362 476.536 -33.7362 -11994.8 -29.2617 455.801 -20.2866 -13653.9 GPRESSURE: 3263100 614.081 -37.531 42.0907 41.3154 -34.0141 41.4764 235.312 -56.6173 -1450.91 PRESSAVG: 3263100 829.795 -28.2084 122.335 -28.2084 361.129 36.787 107.224 49.242 -1165.96 GPRESSAVG: 3263100 835.788 -16.5741 107.935 -39.3429 355.24 44.9274 106.786 52.2676 -1162.99 ENERGY: 3263100 6517.4198 12167.7804 5016.9214 248.7430 -113202.7657 906.5240 1.4934 0.0000 34990.2083 -53353.6754 306.5624 -88343.8837 -53167.8205 307.9217 -12359.6171 -290.2805 456521.4271 8.3205 9.3458 SMD 3263200 -21.0657 -6.06155 -24.7361 0 0 -174.941 PRESSURE: 3263200 -11063.8 -127.795 391.714 -127.795 -11152.7 228.101 378.247 227.059 -12731 GPRESSURE: 3263200 922.527 -72.795 112.973 -192.889 813.681 261.49 249.509 100.544 -750.618 PRESSAVG: 3263200 849.376 -25.3403 162.069 -25.3403 323.174 105.818 139.763 113.061 -1184.17 GPRESSAVG: 3263200 846.735 -36.2675 162.11 -13.4994 329.192 100.275 138.248 121.591 -1186.98 ENERGY: 3263200 6357.8053 12378.6622 5029.5530 244.7416 -113613.9264 1154.0400 0.8382 0.0000 35102.7747 -53345.5115 307.5487 -88448.2862 -53153.9096 308.1641 -11649.1405 328.5301 455079.8422 -3.8716 -3.6852 SMD 3263300 -21.4103 -6.05008 -24.8154 0 0 -169.503 PRESSURE: 3263300 -11297.4 314.834 -32.9348 314.834 -12294.3 238.945 -31.9528 240.85 -13962.4 GPRESSURE: 3263300 713.152 129.288 3.15683 269.754 134.719 306.102 -30.404 189.878 -1892.2 PRESSAVG: 3263300 866.934 -34.0578 101.822 -34.0578 327.949 121.926 96.7333 121.948 -1104.13 GPRESSAVG: 3263300 868.097 -27.1995 103.576 -34.467 330.987 118.171 104.568 122.101 -1098.76 ENERGY: 3263300 6396.0971 12120.7618 5048.3922 232.8646 -113394.1607 1108.4085 0.5344 0.0000 35072.3417 -53414.7603 307.2820 -88487.1020 -53218.4456 306.9316 -12518.0323 -348.1102 456573.3261 30.2506 33.4401 SMD 3263400 -21.1306 -6.6417 -25.1294 0 0 -147.753 PRESSURE: 3263400 -11311.1 32.8391 -11.9141 32.8391 -11756.1 -436.892 -8.10206 -428.828 -13672.1 GPRESSURE: 3263400 832.33 17.7193 -180.963 -85.1 461.821 -360.821 17.6015 -412.499 -1188.64 PRESSAVG: 3263400 849.729 -144.386 64.0985 -144.386 397.987 -8.23144 63.247 -3.66254 -1256.84 GPRESSAVG: 3263400 856.126 -145.32 67.9744 -136.651 401.638 -7.49285 59.5719 2.00806 -1256.87 ENERGY: 3263400 6451.4550 12283.5765 5051.3717 259.7687 -113566.4653 1212.6532 0.6637 0.0000 34891.4678 -53415.5087 305.6973 -88306.9764 -53235.5304 307.5501 -12246.3997 35.1708 455867.2306 -3.0400 0.2991 SMD 3263500 -21.0369 -6.51767 -25.0279 0 0 -154.876 PRESSURE: 3263500 -11709.6 -250.374 341.63 -250.374 -11692.3 256.278 344.247 271.854 -13637.7 GPRESSURE: 3263500 684.609 -261.807 206.65 -229.758 682.543 43.3598 -7.86496 3.92037 -1061.14 PRESSAVG: 3263500 779.362 -54.251 10.4514 -54.251 368.844 60.9819 14.4933 72.8959 -1227.79 GPRESSAVG: 3263500 777.854 -57.2377 1.44471 -61.7601 366.415 65.6555 13.6439 66.3972 -1228.27 ENERGY: 3263500 6482.9277 12115.8294 5002.0470 244.2871 -113721.4180 1409.7076 0.9244 0.0000 35016.8655 -53448.8293 306.7960 -88465.6949 -53262.8714 307.4950 -12346.5615 102.0056 456510.9838 -26.5278 -28.0014 SMD 3263600 -20.8709 -6.58706 -24.8915 0 0 -164.42 PRESSURE: 3263600 -11424 16.7989 240.4 16.7989 -12011.5 237.287 248.771 258.021 -13480.6 GPRESSURE: 3263600 873.772 7.15778 151.882 -121.13 691.833 -146.319 25.6675 67.7718 -1231.08 PRESSAVG: 3263600 782.013 -140.18 74.5783 -140.18 464.285 100.827 83.8351 120.983 -1328.16 GPRESSAVG: 3263600 776.636 -140.298 78.2898 -139.957 460.693 96.0783 91.009 116.095 -1322.93 ENERGY: 3263600 6532.4488 12271.0298 4994.6874 242.0925 -113909.8343 1485.8860 1.2578 0.0000 34941.7908 -53440.6412 306.1382 -88382.4320 -53258.5153 308.1254 -12305.3591 111.5067 456221.7191 -27.2888 -28.5336 SMD 3263700 -20.9478 -6.56554 -25.2931 0 0 -136.587 PRESSURE: 3263700 -11442.4 175.446 203.682 175.446 -11983.5 172.062 188.863 190.434 -14323.7 GPRESSURE: 3263700 748.157 144.629 86.2271 -179.382 586.611 24.2534 161.162 361.867 -1947.65 PRESSAVG: 3263700 872.408 -102.667 99.8018 -102.667 397.09 64.0909 96.8731 84.2857 -1276.64 GPRESSAVG: 3263700 877.016 -90.9312 103.943 -110.484 397.418 67.2211 95.7621 80.3205 -1283.66 ENERGY: 3263700 6329.5410 12222.7209 5025.1759 243.9089 -113759.7744 1078.4812 1.9604 0.0000 35468.6451 -53389.3409 310.7542 -88857.9860 -53194.9342 308.0708 -12583.2084 -204.2931 456095.5948 -2.3795 -3.0740 SMD 3263800 -20.5209 -6.49227 -25.3044 0 0 -135.876 PRESSURE: 3263800 -10987.4 -286.501 182.762 -286.501 -12221.6 -281.773 175.139 -262.924 -13494.3 GPRESSURE: 3263800 966.687 -400.344 114.447 -231.761 361.972 111.932 -49.3365 59.7082 -1169.8 PRESSAVG: 3263800 882.363 -131.753 -12.231 -131.753 480.199 11.4959 -24.8149 29.2875 -1342.73 GPRESSAVG: 3263800 873.598 -136.762 -10.2498 -125.633 478.56 15.8223 -28.6895 33.1109 -1337.49 ENERGY: 3263800 6418.8550 12321.4024 5002.6371 240.6050 -113713.9290 1332.6134 2.1461 0.0000 34968.8814 -53426.7886 306.3756 -88395.6700 -53240.3644 308.0201 -12234.4361 52.9517 455181.4585 6.6093 4.8901 SMD 3263900 -20.8274 -6.96754 -25.3223 0 0 -134.701 PRESSURE: 3263900 -11350.5 133.181 -41.597 133.181 -12494.4 -118.726 -42.7198 -105.541 -12921.3 GPRESSURE: 3263900 936.823 132.953 155.483 -41.0805 122.581 33.0966 60.596 109.234 -978.323 PRESSAVG: 3263900 799.726 -95.3656 103.761 -95.3656 453.413 -14.699 99.6773 0.149681 -1267.69 GPRESSAVG: 3263900 805.205 -90.2022 107.246 -102.764 452.961 -16.1204 95.8448 -4.11733 -1268.76 ENERGY: 3263900 6420.7974 12174.3973 5007.9201 237.1544 -113613.3982 1279.2413 1.7298 0.0000 35252.5108 -53239.6471 308.8606 -88492.1580 -53051.4927 308.0854 -12255.4071 27.0268 455954.7222 -4.8492 -3.5328 SMD 3264000 -20.7894 -6.71282 -25.1029 0 0 -150.015 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3264000 -10722.9 -197.268 219.304 -197.268 -11871.9 -261.788 218.823 -245.699 -12798.2 GPRESSURE: 3264000 1445.46 -128.97 195.692 -111.276 565.079 -79.6646 100.26 7.66265 -544.343 PRESSAVG: 3264000 883.098 -52.5812 20.4965 -52.5812 366.683 -23.1239 23.7656 -6.46309 -1200.88 GPRESSAVG: 3264000 882.615 -62.9072 13.1094 -45.8036 361.931 -26.9342 32.0545 -2.77485 -1196.37 TIMING: 3264000 CPU: 75948.6, 0.0235751/step Wall: 75948.6, 0.0235751/step, 17.9171 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3264000 6430.4931 12278.2918 5021.9392 252.9748 -113837.5427 1499.3387 1.7899 0.0000 35149.1401 -53203.5752 307.9549 -88352.7153 -53020.9886 308.6780 -11797.6542 488.7320 456075.3068 16.3011 16.0571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3264000 WRITING COORDINATES TO DCD FILE AT STEP 3264000 WRITING COORDINATES TO RESTART FILE AT STEP 3264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3264000 FINISHED WRITING RESTART VELOCITIES SMD 3264100 -21.0352 -6.28515 -25.043 0 0 -154.246 PRESSURE: 3264100 -11480.2 -183.265 -288.799 -183.265 -12119.1 66.706 -288.938 87.9585 -13676.7 GPRESSURE: 3264100 833.018 -109.111 -298.542 -122.387 492.533 111.695 -346.816 143.89 -1177.28 PRESSAVG: 3264100 816.778 -185.196 132.906 -185.196 454.411 -18.8162 131.192 -1.45411 -1270.36 GPRESSAVG: 3264100 817.918 -175.452 142.84 -185.939 458.29 -29.8822 109.148 -2.90111 -1274.53 ENERGY: 3264100 6421.3895 12321.1396 5037.9847 232.0375 -113649.3299 1348.7715 1.8252 0.0000 35155.4446 -53130.7373 308.0101 -88286.1819 -52942.5773 308.7996 -12425.3429 49.4224 456043.8711 0.2772 0.5582 SMD 3264200 -21.1229 -6.3768 -25.1428 0 0 -147.377 PRESSURE: 3264200 -11539.5 350.6 173.434 350.6 -12240.3 123.289 179.352 144.429 -13957 GPRESSURE: 3264200 620.052 61.0946 22.7116 324.953 3.7995 39.1513 283.333 327.048 -1473.63 PRESSAVG: 3264200 844.911 -52.3099 44.0794 -52.3099 411.3 -68.3086 50.5497 -46.8901 -1105.21 GPRESSAVG: 3264200 842.785 -51.8747 33.35 -53.0548 410.621 -51.1367 58.1166 -41.3422 -1108.01 ENERGY: 3264200 6445.9484 12342.3534 5021.0636 239.6641 -113394.6190 1137.2147 1.5034 0.0000 35065.5401 -53141.3314 307.2225 -88206.8715 -52963.8707 308.7239 -12578.9192 -283.2610 456521.8294 50.3339 48.4655 LDB: ============= START OF LOAD BALANCING ============== 75997.7 LDB: ============== END OF LOAD BALANCING =============== 75997.7 SMD 3264300 -20.9535 -6.78629 -25.6867 0 0 -109.66 PRESSURE: 3264300 -11939.2 -104.599 -68.2071 -104.599 -11855.1 -227.867 -63.629 -207.487 -13548.9 GPRESSURE: 3264300 371.293 -46.4848 -79.0532 -140.383 471.016 -303.386 17.1924 -227.23 -1175.78 PRESSAVG: 3264300 787.794 -96.759 160.767 -96.759 332.268 57.0209 162.68 77.2821 -1173.09 GPRESSAVG: 3264300 787.697 -106.99 158.269 -93.4083 327.676 48.1777 172.671 65.3574 -1162.78 ENERGY: 3264300 6509.1594 12378.6170 5056.2572 221.8263 -113693.8100 1304.5578 1.6758 0.0000 35210.8350 -53010.8816 308.4954 -88221.7166 -52824.5973 309.5734 -12447.7288 -111.1582 455502.2516 -17.6747 -15.8030 LDB: ============= START OF LOAD BALANCING ============== 76000 LDB: TIME 76000 LOAD: AVG 1.53355 MAX 1.58844 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25152 LDB: TIME 76000 LOAD: AVG 1.53355 MAX 1.58844 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25152 LDB: ============== END OF LOAD BALANCING =============== 76000 SMD 3264400 -20.2615 -6.87225 -25.9735 0 0 -89.8041 PRESSURE: 3264400 -12159.1 126.94 -337.791 126.94 -12211.7 -47.8223 -348.385 -19.9311 -13602.2 GPRESSURE: 3264400 242.347 65.4931 -437.013 69.1539 33.6245 151.789 -228.644 -3.22971 -1416.43 PRESSAVG: 3264400 811.097 -24.0451 -25.6668 -24.0451 417.173 -107.578 -34.8679 -84.0931 -1263.09 GPRESSAVG: 3264400 817.418 -28.7579 -23.8929 -29.0372 425.335 -104.73 -47.5401 -75.8424 -1272.89 ENERGY: 3264400 6516.7099 12259.1565 4981.1625 248.9780 -113285.3520 930.7504 2.6069 0.0000 35307.9824 -53038.0054 309.3466 -88345.9878 -52850.5694 310.0099 -12657.6814 -380.1521 455336.7561 -11.6063 -10.0471 SMD 3264500 -20.4938 -7.04473 -26.2203 0 0 -72.7237 PRESSURE: 3264500 -11294.9 219.696 19.3635 219.696 -11608.8 -293.793 4.39725 -270.539 -13306.7 GPRESSURE: 3264500 882.292 96.5518 22.109 43.7774 726.352 -148.398 82.5248 -84.9127 -943.564 PRESSAVG: 3264500 783.867 -102.902 29.7654 -102.902 472.226 -125.415 18.919 -100.927 -1252.09 GPRESSAVG: 3264500 780.954 -92.769 27.3486 -94.61 471.741 -121.176 26.18 -100.211 -1257.82 ENERGY: 3264500 6468.8665 12330.2174 4986.1248 228.3076 -113829.4193 1307.0721 1.5025 0.0000 35499.1689 -53008.1596 311.0216 -88507.3284 -52819.3299 309.9923 -12070.1611 221.6933 455323.5751 1.3337 -1.7079 SMD 3264600 -20.2934 -7.07845 -26.2116 0 0 -73.3949 PRESSURE: 3264600 -11485.1 113.406 -192.162 113.406 -11616.1 -471.285 -202.929 -462.515 -13015.6 GPRESSURE: 3264600 854.142 -183.03 -159.453 52.0477 472.281 -481.875 -64.2702 -265.484 -815.185 PRESSAVG: 3264600 715.321 -20.1998 3.54985 -20.1998 401.73 -139.536 -9.67042 -120.509 -1145.94 GPRESSAVG: 3264600 708.289 -22.8861 24.0836 -21.663 393.958 -147.913 -12.5344 -120.985 -1140.94 ENERGY: 3264600 6409.7013 12115.7506 5057.8145 251.4639 -113624.2529 1479.5766 0.8118 0.0000 35327.2196 -52981.9146 309.5151 -88309.1343 -52787.4108 309.5532 -12038.9385 170.4130 456315.6988 -9.6289 -12.8990 SMD 3264700 -20.3162 -6.96777 -25.9598 0 0 -90.9648 PRESSURE: 3264700 -11190.7 -0.301258 124.246 -0.301258 -11949.3 -213.442 117.328 -208.935 -12846.1 GPRESSURE: 3264700 953.583 27.4846 86.6281 -131.588 633.8 -152.743 59.0948 -176.313 -761.539 PRESSAVG: 3264700 736.146 -80.9703 -47.7987 -80.9703 353.88 -11.9523 -58.6068 -6.05485 -1138.36 GPRESSAVG: 3264700 740.364 -84.5849 -68.6271 -75.0193 361.62 -3.43268 -46.0002 -16.4583 -1131.16 ENERGY: 3264700 6465.0358 12251.1711 5087.2551 252.5501 -113498.8617 1455.1049 0.7937 0.0000 35100.3102 -52886.6408 307.5271 -87986.9510 -52704.3122 309.2302 -11995.3708 275.2815 456509.7179 -16.1129 -9.7270 SMD 3264800 -20.2959 -6.75041 -25.8816 0 0 -96.4617 PRESSURE: 3264800 -11039.9 -132.397 184.139 -132.397 -12011.2 -360.976 173.944 -348.556 -13047.2 GPRESSURE: 3264800 1154.57 -98.3964 8.47623 -94.6213 322.771 -343.104 44.1716 -92.6714 -792.069 PRESSAVG: 3264800 758.053 -123.028 24.3897 -123.028 350.242 -190.364 21.5356 -184.096 -1075.08 GPRESSAVG: 3264800 759.33 -122.709 21.1881 -131.527 355.904 -189.252 19.0927 -181.461 -1084.15 ENERGY: 3264800 6396.4119 12350.5634 5018.2582 251.0409 -113411.0571 1100.3588 0.6790 0.0000 35421.7711 -52871.9738 310.3435 -88293.7449 -52682.1373 309.4200 -12032.7618 228.4231 456247.5868 11.0721 10.3608 SMD 3264900 -20.3095 -6.93665 -25.8607 0 0 -97.9887 PRESSURE: 3264900 -11233.7 -141.228 192.419 -141.228 -11707.3 -158.586 194.131 -153.001 -13446.2 GPRESSURE: 3264900 885.935 -81.7759 209.412 -55.507 647.104 -156.988 42.9348 -160.88 -1366.08 PRESSAVG: 3264900 782.672 -147.19 -15.4057 -147.19 398.103 -100.323 -17.7386 -91.4492 -1234.65 GPRESSAVG: 3264900 779.265 -138.377 1.08646 -151.958 386.451 -107.136 -23.8702 -78.7115 -1225.96 ENERGY: 3264900 6450.2221 12301.9873 5060.5039 262.8968 -113460.2682 1280.7620 0.2915 0.0000 35251.7112 -52851.8934 308.8536 -88103.6046 -52666.8799 309.8246 -12129.0928 55.6520 455629.9190 -17.9568 -20.0821 SMD 3265000 -20.0638 -6.91604 -25.6439 0 0 -113.117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3265000 -11044.5 -165.357 148.153 -165.357 -11545.9 -88.944 152.339 -81.9558 -13028.9 GPRESSURE: 3265000 940.247 -108.867 53.0318 -8.77092 527.549 116.676 -87.6573 -150.058 -1191.53 PRESSAVG: 3265000 850.119 -69.1131 72.5344 -69.1131 359.397 -43.2973 74.9565 -37.3106 -1065.23 GPRESSAVG: 3265000 853.079 -81.9864 70.6248 -65.3746 364.135 -40.9447 69.4466 -39.8098 -1066 TIMING: 3265000 CPU: 75972, 0.0234499/step Wall: 75972, 0.0234499/step, 17.8154 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3265000 6325.5566 12329.5486 5097.4276 253.4832 -113455.4837 1309.0398 0.6570 0.0000 35332.5130 -52807.2578 309.5615 -88139.7708 -52613.2896 310.2346 -11873.0906 92.0877 455394.3233 48.0963 50.4059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3265000 WRITING COORDINATES TO DCD FILE AT STEP 3265000 WRITING COORDINATES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART VELOCITIES SMD 3265100 -20.2869 -6.5932 -25.4724 0 0 -125.104 PRESSURE: 3265100 -11059.4 235.7 207.51 235.7 -11973.7 -192.168 211.95 -191.144 -13040.4 GPRESSURE: 3265100 832.389 75.7864 48.2853 51.5253 253.978 -38.032 0.982884 52.4474 -963.11 PRESSAVG: 3265100 734.559 -77.1686 117.698 -77.1686 515.87 -78.2641 123.649 -75.5195 -1261.44 GPRESSAVG: 3265100 734.366 -67.6945 120.005 -82.5766 515.437 -80.2041 121.895 -76.5186 -1265.01 ENERGY: 3265100 6443.8550 12323.4333 5049.0071 260.8897 -113351.2317 1092.3132 0.4203 0.0000 35309.0348 -52872.2783 309.3558 -88181.3131 -52688.9158 310.0143 -12024.5205 41.0857 455521.7839 -3.6719 -5.0678 SMD 3265200 -20.1049 -7.20726 -25.9308 0 0 -93.3215 PRESSURE: 3265200 -11624.7 -133.055 267.137 -133.055 -12103.9 -578.368 271.155 -574.323 -13557.9 GPRESSURE: 3265200 891.562 -241.294 173.756 -320.065 375.851 -230.1 174.727 -240.361 -1313.47 PRESSAVG: 3265200 758.821 -72.7778 188.335 -72.7778 426.404 -174.271 189.973 -169.986 -1198.16 GPRESSAVG: 3265200 752.173 -74.3112 177.081 -60.8444 431.9 -175.575 195.251 -166.142 -1196.47 ENERGY: 3265200 6446.5284 12398.7176 5044.7786 244.7037 -113500.5389 1164.6292 0.1112 0.0000 35441.4634 -52759.6069 310.5161 -88201.0702 -52572.1646 310.3079 -12428.8122 -15.3508 455808.2313 -4.3106 -4.1324 SMD 3265300 -20.3422 -6.67033 -25.9372 0 0 -92.9477 PRESSURE: 3265300 -11406.1 -71.3421 382.424 -71.3421 -11763.9 -194.246 406.429 -192.887 -13601.3 GPRESSURE: 3265300 731.788 30.8024 285.587 -58.1808 357.272 211.261 189.26 -27.2831 -1378.8 PRESSAVG: 3265300 720.6 -68.9568 138.257 -68.9568 482.936 -68.3886 153.995 -64.2309 -1169.2 GPRESSAVG: 3265300 732.816 -62.9709 137.437 -73.0519 471.083 -68.5062 158.821 -72.6525 -1170.57 ENERGY: 3265300 6435.1896 12225.9421 5103.1538 250.1400 -113314.7379 1167.6319 0.7621 0.0000 35416.6482 -52715.2703 310.2986 -88131.9185 -52533.3474 310.5896 -12257.1338 -96.5787 455857.4865 11.4452 11.1109 SMD 3265400 -19.9693 -6.80983 -25.8256 0 0 -100.774 PRESSURE: 3265400 -11200 -416.415 168.321 -416.415 -11994.7 -59.9438 186.963 -65.3512 -13614.5 GPRESSURE: 3265400 1078.99 -287.378 265.873 -168.881 167.656 73.9074 -204.238 57.5477 -1307.41 PRESSAVG: 3265400 783.618 -68.0625 89.7183 -68.0625 397.228 -15.6274 110.249 -15.89 -1214.28 GPRESSAVG: 3265400 776.53 -74.1997 92.4918 -66.8208 397.941 -15.9951 104.984 -4.27016 -1213.06 ENERGY: 3265400 6509.8624 12364.9052 5050.0577 252.4674 -113614.2787 1372.3095 2.0912 0.0000 35277.3657 -52785.2198 309.0783 -88062.5854 -52599.4235 309.8122 -12269.7099 -20.2554 455815.9425 -11.1439 -12.8619 SMD 3265500 -20.4424 -6.89676 -25.7557 0 0 -105.698 PRESSURE: 3265500 -11163.5 -363.218 140.983 -363.218 -11970.8 -90.5275 169.895 -91.7288 -13570.8 GPRESSURE: 3265500 1083.03 -240.381 -15.5016 -100.516 262.936 -158.631 77.6202 89.6396 -1194.72 PRESSAVG: 3265500 931.618 -193.214 49.1715 -193.214 405.645 -13.6727 74.2259 -17.2383 -1269.82 GPRESSAVG: 3265500 925.822 -203.447 45.7749 -195.356 415.653 -16.5592 73.5701 -32.612 -1269.13 ENERGY: 3265500 6439.1699 12229.0705 5067.8916 259.0336 -113296.5720 1222.5639 1.3827 0.0000 35188.0198 -52889.4399 308.2955 -88077.4597 -52701.2366 310.1140 -12235.0699 50.4141 456219.2246 22.4818 24.1149 SMD 3265600 -20.4071 -7.04656 -25.6586 0 0 -112.511 PRESSURE: 3265600 -10862 -374.758 303.964 -374.758 -11435.8 365.324 330.305 371.403 -13269.7 GPRESSURE: 3265600 1199.29 -332.699 97.291 -262.651 615.903 252.571 229.503 191.848 -1066.03 PRESSAVG: 3265600 916.289 -85.6064 190.023 -85.6064 420.956 37.3911 216.765 39.2932 -1334.31 GPRESSAVG: 3265600 920.208 -80.068 190.948 -85.4986 413.607 44.399 210.114 33.8736 -1333.39 ENERGY: 3265600 6357.7083 12386.3720 5040.5620 245.1385 -113700.5490 1377.1729 1.5260 0.0000 35414.0815 -52877.9877 310.2762 -88292.0692 -52694.2177 308.9184 -11855.8470 249.7202 454462.0703 0.9775 0.1422 SMD 3265700 -20.4684 -6.57089 -25.6404 0 0 -113.847 PRESSURE: 3265700 -10977.1 4.38917 204.788 4.38917 -11588.3 -46.7156 230.633 -32.1246 -13799.5 GPRESSURE: 3265700 717.294 -142.332 116.936 48.8926 368.868 35.9007 174.285 -77.3515 -1655.01 PRESSAVG: 3265700 902.269 -84.4686 117.386 -84.4686 447.833 -3.19937 147.001 9.08631 -1314.91 GPRESSAVG: 3265700 898.536 -75.543 122.155 -75.1267 455.38 -1.20609 155.123 12.5898 -1313.74 ENERGY: 3265700 6390.9327 12297.0039 5028.0603 251.4886 -113373.8614 1021.7415 1.6976 0.0000 35396.7911 -52986.1455 310.1247 -88382.9366 -52799.4843 310.0483 -12121.6443 -189.6175 455836.1563 11.7295 13.3911 SMD 3265800 -20.2642 -6.51768 -25.4738 0 0 -125.494 PRESSURE: 3265800 -11363.1 294.766 367.461 294.766 -11736.8 103.857 375.423 100.012 -13430.9 GPRESSURE: 3265800 777.284 225.041 317.299 199.476 723.642 38.4216 216.738 -151.926 -1081.62 PRESSAVG: 3265800 824.857 -29.8051 155.907 -29.8051 435.412 -18.6052 169.393 -14.4194 -1198.65 GPRESSAVG: 3265800 835.861 -28.6845 151.612 -42.4346 438.296 -28.6278 168.892 -6.90764 -1199.29 ENERGY: 3265800 6458.2179 12336.5629 5051.0395 253.5926 -113468.5649 1107.2591 0.6323 0.0000 35222.0850 -53039.1757 308.5940 -88261.2607 -52853.4259 308.9104 -12176.9367 139.7681 455218.8712 20.5398 24.9569 SMD 3265900 -20.513 -6.39294 -25.4476 0 0 -127.38 PRESSURE: 3265900 -11488.8 -319.598 157.928 -319.598 -12280.5 246.686 164.279 237.743 -14144 GPRESSURE: 3265900 728.568 4.78738 86.7647 -209.573 306.902 -230.699 238.805 13.2667 -1403.36 PRESSAVG: 3265900 890.872 -80.135 150.874 -80.135 341.463 -41.4432 154.36 -48.9829 -1264.4 GPRESSAVG: 3265900 878.729 -79.8152 160.401 -75.4529 337.398 -48.0906 149.561 -49.2934 -1259.63 ENERGY: 3265900 6535.5237 12397.9727 5027.9767 251.2621 -113463.8096 1107.4909 0.4928 0.0000 34993.7632 -53149.3275 306.5936 -88143.0907 -52964.4519 309.4136 -12637.7547 -122.6307 455656.4059 -10.6887 -14.4997 SMD 3266000 -20.3714 -6.48934 -25.3307 0 0 -135.576 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3266000 -11664.9 -251.406 352.051 -251.406 -12491.3 127.092 356.876 137.537 -13936.6 GPRESSURE: 3266000 326.974 -196.759 216.123 -50.1048 62.6987 -94.5432 180.711 -60.0726 -1385.64 PRESSAVG: 3266000 880.329 -108.947 53.316 -108.947 380.775 -40.4308 55.5243 -39.1688 -1252.17 GPRESSAVG: 3266000 887.34 -104.598 50.5149 -103.548 373.092 -33.9053 63.1858 -47.1027 -1262.48 TIMING: 3266000 CPU: 75995.4, 0.0233177/step Wall: 75995.4, 0.0233177/step, 17.7085 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3266000 6445.5371 12312.4122 5051.1441 255.2434 -113320.5448 898.1742 0.4080 0.0000 35072.1497 -53285.4762 307.2804 -88357.6259 -53103.9836 308.7115 -12697.5880 -331.9880 456216.4510 2.9778 -0.6811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3266000 WRITING COORDINATES TO DCD FILE AT STEP 3266000 WRITING COORDINATES TO RESTART FILE AT STEP 3266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3266000 FINISHED WRITING RESTART VELOCITIES SMD 3266100 -20.1462 -6.78701 -25.6812 0 0 -111.294 PRESSURE: 3266100 -11176.2 98.5978 410.705 98.5978 -12018 -270.602 420.914 -268.212 -13846.6 GPRESSURE: 3266100 811.154 35.6244 262.564 216.784 188.224 -210.325 309.603 -128.552 -1364.42 PRESSAVG: 3266100 965.42 -102.378 60.8209 -102.378 324.039 -17.1795 69.4411 -7.6138 -1281.56 GPRESSAVG: 3266100 966.582 -121.323 57.5898 -107.806 327.162 -20.9919 65.1658 4.58427 -1284.31 ENERGY: 3266100 6397.6322 12277.8672 5004.7911 240.5057 -113628.8663 1213.8397 0.2982 0.0000 35177.3665 -53316.5658 308.2022 -88493.9323 -53126.9286 308.3603 -12346.9718 -121.6813 455369.1673 2.6338 3.1443 SMD 3266200 -20.0109 -7.1046 -26.0281 0 0 -87.261 PRESSURE: 3266200 -11162.3 -230.385 13.8747 -230.385 -11207.3 -312.3 28.3933 -314.182 -13631.6 GPRESSURE: 3266200 1023.58 -139.692 61.5937 -140.681 782.323 -199.868 29.3815 -277.924 -1374.27 PRESSAVG: 3266200 941.25 -95.1082 149.273 -95.1082 496.421 -32.6246 156.878 -30.811 -1427.03 GPRESSAVG: 3266200 934.858 -93.4023 153.825 -96.4414 489.126 -24.4704 158.356 -29.0254 -1424.79 ENERGY: 3266200 6442.2007 12218.0681 5017.8879 256.0019 -113627.2912 1269.5734 1.3305 0.0000 35088.8897 -53333.3389 307.4270 -88422.2287 -53143.2413 307.7929 -12000.4100 143.8784 455516.2513 3.5477 -0.2684 SMD 3266300 -20.0475 -6.57042 -25.415 0 0 -129.928 PRESSURE: 3266300 -11565.3 -70.372 -172.93 -70.372 -11676 -31.2177 -157.566 -29.5317 -13748.8 GPRESSURE: 3266300 761.549 180.242 -293.136 -72.4893 273.652 -287.408 -239.741 -21.9544 -1502.44 PRESSAVG: 3266300 843.473 -79.2179 44.3673 -79.2179 526.956 5.88615 60.5983 3.14354 -1362.03 GPRESSAVG: 3266300 841.731 -64.0997 43.5288 -91.6985 528.054 1.92952 60.7451 -9.9788 -1358.32 ENERGY: 3266300 6550.0257 12227.2179 5046.0620 254.0246 -113791.8966 1384.8093 0.9419 0.0000 35028.9235 -53299.8917 306.9016 -88328.8151 -53118.0517 307.9764 -12330.0329 -155.7447 455590.0144 2.8001 3.8204 SMD 3266400 -20.0419 -6.86939 -25.6126 0 0 -116.267 PRESSURE: 3266400 -11469.9 -327.569 -151.155 -327.569 -11132.1 130.584 -142.614 129.636 -13598.3 GPRESSURE: 3266400 745.429 -153.377 -103.894 -146.35 636.484 76.8499 21.7886 59.6011 -1479.25 PRESSAVG: 3266400 923.862 -99.9947 77.1088 -99.9947 385.693 -47.7307 90.7983 -48.4848 -1337.98 GPRESSAVG: 3266400 934.617 -105.552 78.4097 -89.9345 389.706 -46.3886 92.9424 -43.514 -1340 ENERGY: 3266400 6320.6440 12295.4690 5007.6838 262.7866 -113787.2847 1330.8489 1.1753 0.0000 35241.5455 -53327.1315 308.7645 -88568.6770 -53138.5135 308.5675 -12066.7520 -32.4452 455400.7858 -9.4743 -5.2246 SMD 3266500 -19.7657 -7.02122 -26.079 0 0 -83.9292 PRESSURE: 3266500 -11338.4 -208.05 266.039 -208.05 -11996.9 99.6081 276.263 98.0296 -13271.6 GPRESSURE: 3266500 746.442 -207.916 149.992 -58.5204 433.115 -67.3862 275.594 159.367 -1135.34 PRESSAVG: 3266500 906.543 -76.1376 121.424 -76.1376 333.774 87.3345 125.163 87.5 -1260.74 GPRESSAVG: 3266500 898.317 -71.3824 116.67 -71.046 338.295 93.7372 127.992 83.3389 -1257.98 ENERGY: 3266500 6395.4129 12256.1575 4995.7529 233.2023 -113692.9920 1380.9103 1.8292 0.0000 35140.1325 -53289.5944 307.8760 -88429.7269 -53104.8994 308.7305 -12202.2732 14.7393 456047.6589 -6.8092 -7.1228 SMD 3266600 -19.9043 -7.16277 -25.9121 0 0 -95.5936 PRESSURE: 3266600 -11535.4 -95.219 160.096 -95.219 -12206.1 80.0032 169.263 74.1546 -13602.1 GPRESSURE: 3266600 940.555 -150.515 172.922 -258.961 411.211 -90.4256 -26.8379 -18.0849 -1200.62 PRESSAVG: 3266600 921.375 -86.5317 107.904 -86.5317 341.825 55.089 116.865 50.6882 -1351.3 GPRESSAVG: 3266600 920.852 -90.35 115.477 -95.4849 341.278 55.2508 122.613 49.234 -1350.98 ENERGY: 3266600 6368.9733 12342.0760 5059.2771 245.9777 -113811.9866 1295.3524 1.5635 0.0000 35129.4266 -53369.3399 307.7822 -88498.7665 -53187.0595 308.3306 -12447.8345 50.3824 454910.0999 -29.3674 -29.6152 SMD 3266700 -19.915 -7.44157 -25.7516 0 0 -106.814 PRESSURE: 3266700 -11704.6 16.6491 285.485 16.6491 -12194.2 270.185 292.625 259.374 -13774.1 GPRESSURE: 3266700 753.795 -56.4184 331.206 230.483 147.897 256.842 447.558 187.041 -1521.11 PRESSAVG: 3266700 973.788 -55.3184 34.3169 -55.3184 295.75 -68.2747 43.6602 -74.5503 -1249.62 GPRESSAVG: 3266700 968.884 -66.7517 32.4132 -45.6424 294.628 -71.1619 40.3459 -66.1451 -1251.29 ENERGY: 3266700 6355.8512 12283.4798 5062.0638 257.0319 -113624.3033 996.6188 1.6443 0.0000 35233.5336 -53434.0797 308.6943 -88667.6133 -53245.0339 308.5794 -12557.6206 -206.4714 455415.4465 6.6383 4.0729 SMD 3266800 -20.1967 -7.20911 -25.1717 0 0 -147.18 PRESSURE: 3266800 -10958.9 -387.573 -264.257 -387.573 -11826 256.676 -256.814 251.821 -13122.2 GPRESSURE: 3266800 1104.93 -234.389 -9.95538 -68.9376 616.337 125.406 37.3382 46.5074 -887.982 PRESSAVG: 3266800 929.481 -29.6173 49.8551 -29.6173 344.036 31.5952 57.1504 23.5683 -1315.59 GPRESSAVG: 3266800 930.672 -23.8467 40.9754 -28.7014 342.754 33.1573 52.3675 17.4337 -1320.07 ENERGY: 3266800 6452.1845 12261.0360 5039.7410 228.0505 -113870.1079 1386.6843 1.4712 0.0000 35034.0591 -53466.8813 306.9466 -88500.9404 -53283.0965 308.5186 -11969.0540 277.7624 455670.9243 -14.0240 -15.5463 SMD 3266900 -20.4838 -7.28948 -24.709 0 0 -179.392 PRESSURE: 3266900 -10891.4 -231.271 95.5526 -231.271 -11824.8 131.544 104.711 131.066 -12934.9 GPRESSURE: 3266900 904.911 -64.085 158.213 -134.02 436.808 -1.25848 188.862 358.354 -981.56 PRESSAVG: 3266900 843.007 -80.9915 62.7106 -80.9915 375.684 107.253 71.8711 106.639 -1205.02 GPRESSAVG: 3266900 842.666 -83.3943 63.6413 -74.0389 377.79 102.643 66.4418 114.105 -1198.51 ENERGY: 3266900 6389.5768 12194.0377 5045.4409 268.9927 -113460.2156 1114.4627 0.8889 0.0000 34981.8894 -53464.9266 306.4896 -88446.8160 -53279.4313 307.3829 -11883.6902 120.0530 455015.9597 4.5569 7.3161 SMD 3267000 -20.703 -7.16668 -24.4388 0 0 -198.24 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3267000 -11722.1 19.0937 238.083 19.0937 -11832.2 266.828 252.413 264.868 -13455.6 GPRESSURE: 3267000 399.306 59.3961 21.5769 7.8605 157.431 213.882 117.35 156.586 -1439.99 PRESSAVG: 3267000 775.141 -47.6208 50.9456 -47.6208 391.904 41.8994 65.6917 42.1437 -1187.11 GPRESSAVG: 3267000 787.445 -41.0976 49.1208 -66.3443 390.14 45.4912 68.3231 44.7431 -1183.05 TIMING: 3267000 CPU: 76018.8, 0.0234465/step Wall: 76018.8, 0.0234465/step, 17.7998 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3267000 6383.3763 12364.0343 4992.7058 231.7603 -113854.9853 1303.1442 1.4324 0.0000 35146.0895 -53432.4425 307.9282 -88578.5320 -53243.4273 307.2363 -12336.6559 -294.4168 455222.4015 -6.6881 -1.8216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3267000 WRITING COORDINATES TO DCD FILE AT STEP 3267000 WRITING COORDINATES TO RESTART FILE AT STEP 3267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3267000 FINISHED WRITING RESTART VELOCITIES SMD 3267100 -20.3341 -7.10386 -24.8038 0 0 -172.944 PRESSURE: 3267100 -11456.4 77.4137 7.14534 77.4137 -12050.1 -229.561 23.741 -240.855 -13640.4 GPRESSURE: 3267100 763.81 -84.578 -147.116 158.387 305.399 -277.958 -8.23045 -78.1656 -1462.43 PRESSAVG: 3267100 831.571 29.0359 63.8069 29.0359 325.297 -2.05862 80.1088 -9.89533 -1188.26 GPRESSAVG: 3267100 831.864 22.3573 68.6226 40.4558 321.598 -5.845 68.2903 -16.9482 -1192.21 ENERGY: 3267100 6461.5796 12257.0708 5029.6484 242.4795 -113936.8470 1331.2185 0.8136 0.0000 35082.3036 -53531.7329 307.3693 -88614.0365 -53344.1866 307.8655 -12382.3138 -131.0721 454615.6885 -10.4642 -12.9154 SMD 3267200 -20.6751 -6.62518 -25.2024 0 0 -145.324 PRESSURE: 3267200 -11282.5 -149.95 62.2396 -149.95 -11663.6 -10.4127 76.6701 -29.2178 -13381 GPRESSURE: 3267200 859.822 -90.7633 -27.3197 -96.5371 724.302 290.066 168.012 171.567 -988.164 PRESSAVG: 3267200 811.096 -3.98532 22.328 -3.98532 293.139 -40.2376 36.4089 -55.3597 -1251.14 GPRESSAVG: 3267200 809.359 -4.61725 18.7224 -6.88938 305.242 -29.2712 48.9457 -59.6558 -1251.93 ENERGY: 3267200 6383.6597 12288.5330 5046.6455 258.6891 -113689.5250 1155.4035 1.1388 0.0000 34974.7533 -53580.7020 306.4270 -88555.4553 -53391.8662 307.6156 -12109.0240 198.6535 454043.6507 -48.9676 -45.7758 SMD 3267300 -20.6325 -6.92287 -25.3285 0 0 -136.632 PRESSURE: 3267300 -11614.1 -271.027 -151.974 -271.027 -12509.1 -361.149 -149.119 -374.179 -13598.7 GPRESSURE: 3267300 647.429 -395.507 62.4192 -377.268 -236.811 -85.2258 -22.0056 -327.916 -1407.5 PRESSAVG: 3267300 828.263 1.33761 111.312 1.33761 330.049 13.0774 115.368 -3.18334 -1119.43 GPRESSAVG: 3267300 819.002 9.10485 118.105 -0.0603289 325.309 4.31633 122.44 13.5953 -1122.19 ENERGY: 3267300 6395.8455 12159.4171 4997.3695 247.7070 -113462.6331 1089.7225 0.8848 0.0000 35114.1071 -53457.5796 307.6480 -88571.6867 -53271.3702 307.8312 -12573.9655 -332.2956 455288.6691 12.9591 7.3739 SMD 3267400 -20.3814 -7.11409 -25.6003 0 0 -117.813 PRESSURE: 3267400 -11678.6 15.6897 -287.854 15.6897 -12247.9 -37.6409 -291.581 -43.2142 -13259.5 GPRESSURE: 3267400 823.662 133.058 -10.6691 46.555 505.125 108.8 -163.699 230.413 -667.592 PRESSAVG: 3267400 755.601 -32.8534 -51.4261 -32.8534 352.676 22.3042 -48.9095 11.0355 -1186.37 GPRESSAVG: 3267400 760.689 -37.3021 -55.7326 -34.6006 351.001 25.4097 -52.6728 -2.04105 -1186.69 ENERGY: 3267400 6381.8031 12215.4172 5027.1641 225.3272 -114093.0236 1561.8275 0.3919 0.0000 35224.9331 -53456.1595 308.6190 -88681.0926 -53274.2739 307.8308 -12395.3535 220.3985 454710.9944 -26.0323 -24.9997 SMD 3267500 -20.3428 -6.95834 -25.674 0 0 -112.765 PRESSURE: 3267500 -11786 180.096 -6.06746 180.096 -12486.3 -154.409 4.15565 -156.878 -13613.7 GPRESSURE: 3267500 300.408 149.961 -113.224 25.4936 -259.434 36.6519 -166.226 195.548 -1432.29 PRESSAVG: 3267500 844.75 69.9004 70.6256 69.9004 362.048 -50.45 74.4073 -55.8132 -1120.43 GPRESSAVG: 3267500 847.055 62.2033 59.0187 78.7967 362.401 -48.9747 68.7395 -56.5822 -1121.63 ENERGY: 3267500 6379.1332 12352.1397 5033.7854 237.1693 -113482.7989 1038.8401 1.2971 0.0000 34928.8964 -53511.5377 306.0253 -88440.4341 -53322.0295 308.3326 -12628.6790 -463.7702 455676.2414 28.7898 29.2767 SMD 3267600 -20.589 -7.27404 -25.3712 0 0 -133.871 PRESSURE: 3267600 -10760.7 -17.6247 -119.184 -17.6247 -12089.8 156.388 -105.09 154.508 -12706.4 GPRESSURE: 3267600 1409.91 -40.0814 -167.235 -118.169 399.6 264.695 -63.8091 182.056 -775.085 PRESSAVG: 3267600 889.097 10.3619 124.45 10.3619 260.205 -65.7941 139.227 -64.7585 -1070.04 GPRESSAVG: 3267600 886.35 20 142.488 1.14487 255.351 -72.7671 144.027 -64.0524 -1073.21 ENERGY: 3267600 6318.5852 12127.1584 5002.3982 246.2536 -113985.0683 1407.5265 0.8675 0.0000 35297.4945 -53584.7843 309.2547 -88882.2788 -53396.6535 307.6063 -11852.3054 344.8074 454480.2380 26.4204 22.8292 SMD 3267700 -20.5859 -7.05662 -25.2483 0 0 -142.482 PRESSURE: 3267700 -11257.2 -207.008 234.816 -207.008 -11672.3 -209.599 240.187 -216.004 -13292.3 GPRESSURE: 3267700 936.997 -93.3949 37.13 -65.2027 580.048 -174.263 297.119 -202.231 -1185.47 PRESSAVG: 3267700 755.154 14.6917 19.6308 14.6917 344.013 -98.2575 25.7551 -102.677 -1186.46 GPRESSAVG: 3267700 757.22 7.60821 20.7441 22.3154 345.32 -88.9117 22.4172 -103.019 -1178.94 ENERGY: 3267700 6374.6691 12243.2891 5027.0356 259.4027 -113860.1264 1388.9372 0.5105 0.0000 35093.9547 -53472.3273 307.4714 -88566.2820 -53282.5538 307.9241 -12073.9182 110.5250 455705.6636 -29.0993 -25.4673 SMD 3267800 -20.5906 -7.13347 -25.4298 0 0 -129.937 PRESSURE: 3267800 -11792.7 -159.037 -205.634 -159.037 -12119.3 -421.361 -209.281 -430.951 -13600.2 GPRESSURE: 3267800 187.03 46.9837 -143.375 -11.344 256.486 -223.452 21.7135 -193.843 -1430.67 PRESSAVG: 3267800 681.626 16.9891 -7.49264 16.9891 430.758 -45.5519 -4.06189 -54.3622 -1120.65 GPRESSAVG: 3267800 679.376 23.3698 -4.31736 15.6972 427.82 -47.3651 10.626 -55.8221 -1122.72 ENERGY: 3267800 6434.2043 12270.6878 5030.2272 249.4532 -113637.3845 1176.8931 1.1551 0.0000 35054.5128 -53420.2509 307.1258 -88474.7637 -53232.4151 307.5254 -12504.0607 -329.0498 456353.6233 -2.7543 -5.1745 SMD 3267900 -20.81 -6.63688 -25.6931 0 0 -111.716 PRESSURE: 3267900 -11508.9 -78.0069 -15.2496 -78.0069 -12311.6 -160.839 -22.6997 -164.894 -13591.8 GPRESSURE: 3267900 607.07 -19.0076 53.3085 -123.916 68.6825 -61.3449 -1.86943 -40.4102 -1162.2 PRESSAVG: 3267900 823.045 22.5041 53.884 22.5041 384.035 10.7833 47.3758 4.6264 -1022.83 GPRESSAVG: 3267900 827.56 20.0803 43.0329 23.095 389.597 6.96914 44.0433 5.63744 -1022.09 ENERGY: 3267900 6474.6702 12276.4550 4980.4669 278.9995 -113757.8217 1257.3491 1.2640 0.0000 35148.5395 -53340.0775 307.9496 -88488.6170 -53159.1344 307.9453 -12470.7538 -162.1506 455830.2963 61.4172 65.0216 SMD 3268000 -20.6778 -7.02335 -25.3884 0 0 -132.953 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3268000 -11897.3 -173.775 155.855 -173.775 -11947.7 -70.4336 149.224 -71.5883 -13313.9 GPRESSURE: 3268000 225.576 -114.865 308.75 -103.606 136.887 -110.554 209.906 -108.179 -1236.71 PRESSAVG: 3268000 769.41 63.8206 55.4944 63.8206 316.891 -28.1855 44.2311 -30.7023 -1165.32 GPRESSAVG: 3268000 771.818 66.3638 43.0819 50.1371 309.319 -16.7511 32.527 -28.2044 -1164.99 TIMING: 3268000 CPU: 76042.2, 0.0233675/step Wall: 76042.2, 0.0233675/step, 17.7333 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3268000 6502.8582 12335.5916 4996.4004 259.1018 -113791.4453 1239.9925 0.8191 0.0000 35234.4467 -53222.2350 308.7023 -88456.6816 -53041.0883 308.3048 -12386.2748 -291.4158 456159.2778 -26.3387 -27.9522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3268000 WRITING COORDINATES TO DCD FILE AT STEP 3268000 WRITING COORDINATES TO RESTART FILE AT STEP 3268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3268000 FINISHED WRITING RESTART VELOCITIES SMD 3268100 -20.9429 -7.05746 -24.8005 0 0 -173.87 PRESSURE: 3268100 -11348.9 -9.96299 -75.2854 -9.96299 -11435.4 236.608 -86.5794 235.789 -13031.5 GPRESSURE: 3268100 814.35 9.27409 49.9238 -50.9636 566.507 37.1618 160.106 -21.2251 -895.814 PRESSAVG: 3268100 837.766 -17.4236 75.8987 -17.4236 328.999 125.494 65.2335 124.215 -1089.69 GPRESSAVG: 3268100 833 -11.1202 80.9809 -10.701 333.302 118.549 72.2374 113.995 -1092.73 ENERGY: 3268100 6468.4361 12299.8200 5069.9224 239.1063 -113594.0089 1254.2118 0.4789 0.0000 35079.9660 -53182.0672 307.3488 -88262.0332 -52996.3790 309.2795 -11938.6217 161.6809 455609.0283 25.6925 24.5250 SMD 3268200 -21.0298 -7.06566 -24.9666 0 0 -162.399 PRESSURE: 3268200 -11435.8 -39.3073 -401.021 -39.3073 -11740.5 227.441 -408.585 226.308 -13469.4 GPRESSURE: 3268200 751.119 59.4721 -100.472 -70.3563 536.304 26.0078 -494.506 75.3254 -1061.86 PRESSAVG: 3268200 796.743 59.0509 -34.7088 59.0509 406.613 -3.09618 -42.907 -6.18959 -1185.23 GPRESSAVG: 3268200 793.456 60.9799 -20.3784 56.3194 410.107 -1.26645 -61.5265 -1.93127 -1181.05 ENERGY: 3268200 6388.9094 12353.6710 4960.1322 245.5190 -113437.2021 1156.9422 0.2827 0.0000 35112.6211 -53219.1244 307.6349 -88331.7455 -53031.0633 308.7340 -12215.2386 75.1881 455936.8096 6.0410 7.5028 LDB: ============= START OF LOAD BALANCING ============== 76091.2 LDB: ============== END OF LOAD BALANCING =============== 76091.2 SMD 3268300 -21.234 -7.37248 -25.975 0 0 -92.4103 PRESSURE: 3268300 -11669.4 121.869 -176.44 121.869 -11683.7 72.6051 -179.066 66.21 -13127.4 GPRESSURE: 3268300 600.046 109.653 -264.557 179.387 347.346 49.8051 -148.171 20.5018 -773.841 PRESSAVG: 3268300 730.636 -8.50391 -93.5981 -8.50391 495.923 -19.9362 -99.7303 -23.901 -1325.84 GPRESSAVG: 3268300 734.054 -16.9192 -113.983 -4.48715 494.953 -29.1981 -84.3543 -13.8518 -1332.88 ENERGY: 3268300 6405.1351 12186.5407 5068.1460 253.4844 -113609.7287 1207.6620 0.2737 0.0000 35251.4049 -53237.0819 308.8509 -88488.4868 -53041.6306 308.5327 -12160.1931 57.8501 456184.9283 -33.0941 -34.6231 LDB: ============= START OF LOAD BALANCING ============== 76093.5 LDB: TIME 76093.5 LOAD: AVG 1.54325 MAX 1.58178 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26197 LDB: TIME 76093.5 LOAD: AVG 1.54325 MAX 1.58178 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26197 LDB: ============== END OF LOAD BALANCING =============== 76093.5 SMD 3268400 -21.0919 -7.17003 -25.7372 0 0 -108.999 PRESSURE: 3268400 -11079.9 49.6102 83.2463 49.6102 -12147.5 -261.61 76.7159 -257.37 -13424.3 GPRESSURE: 3268400 990.412 150.048 89.8584 165.753 38.0615 -184.174 102.981 -253.657 -1437.75 PRESSAVG: 3268400 837.252 2.69073 -88.4441 2.69073 408.279 -118.193 -97.2555 -121.746 -1205.67 GPRESSAVG: 3268400 833.585 9.78983 -83.959 9.30989 406.905 -107.534 -88.8674 -136.435 -1208.01 ENERGY: 3268400 6371.6850 12424.5173 5022.4509 240.2482 -113724.7793 1302.7316 0.4204 0.0000 35152.2639 -53210.4620 307.9823 -88362.7260 -53021.2953 309.3630 -12217.2139 -136.4262 456573.0293 13.2854 10.8249 SMD 3268500 -20.9413 -7.33477 -25.2922 0 0 -139.989 PRESSURE: 3268500 -11393.4 107.527 -156.058 107.527 -11957.6 -40.1198 -154.804 -45.2523 -13347 GPRESSURE: 3268500 928.702 89.4042 58.4025 -27.7235 407.405 14.224 -162.025 -12.6761 -1033.57 PRESSAVG: 3268500 694.524 -40.575 -185.047 -40.575 434.878 -104.504 -178.598 -103.511 -1259.83 GPRESSAVG: 3268500 702.774 -52.459 -170.183 -47.7277 432.734 -105.354 -191.923 -94.2135 -1246.54 ENERGY: 3268500 6329.7395 12323.5389 5052.2375 254.5470 -113862.4178 1419.0256 0.5303 0.0000 35298.3241 -53184.4750 309.2620 -88482.7990 -52997.4086 309.0704 -12232.6799 100.8460 456168.9962 -43.4772 -37.0100 SMD 3268600 -20.7369 -7.15912 -25.5769 0 0 -120.276 PRESSURE: 3268600 -11554.4 -194.685 -386.597 -194.685 -11730.7 -253.44 -392.617 -258.953 -13742.5 GPRESSURE: 3268600 560.917 -90.9185 -341.946 75.7414 230.074 -5.14626 -103.546 -107.396 -1703.6 PRESSAVG: 3268600 894.195 51.1453 -156.822 51.1453 455.379 -118.859 -158.647 -125.935 -1254.38 GPRESSAVG: 3268600 893.804 48.4072 -157.472 57.032 455.165 -121.656 -154.052 -121.599 -1262.11 ENERGY: 3268600 6318.6197 12355.0175 5073.7047 247.3913 -113672.9422 1192.1829 0.6912 0.0000 35389.2780 -53096.0570 310.0588 -88485.3350 -52906.3173 309.3055 -12342.5364 -304.2030 457267.7584 31.7327 28.9532 SMD 3268700 -20.2085 -6.94864 -26.3011 0 0 -70.0288 PRESSURE: 3268700 -11457.2 -46.7267 -178.418 -46.7267 -11759.6 -144.081 -184.829 -150.517 -13702.4 GPRESSURE: 3268700 787.994 -151.862 -28.4409 -250.855 278.055 12.6516 -77.9319 -81.2235 -1359.18 PRESSAVG: 3268700 827.443 -8.20713 -145.443 -8.20713 590.559 -107.104 -152.298 -111.603 -1315.01 GPRESSAVG: 3268700 825.148 3.71853 -153.411 -4.75096 585.04 -114.019 -142.878 -113.086 -1309.01 ENERGY: 3268700 6338.1540 12469.9823 5088.9286 253.6662 -113969.2594 1560.7197 1.8156 0.0000 35175.7518 -53080.2412 308.1881 -88255.9930 -52896.7165 309.3643 -12306.3907 -97.7110 456993.1709 34.3294 33.7251 SMD 3268800 -20.0708 -6.93885 -26.1432 0 0 -81.0673 PRESSURE: 3268800 -11289 -147.349 -197.926 -147.349 -11714.7 -29.9279 -212.096 -43.0047 -13454.8 GPRESSURE: 3268800 1024.41 -83.7626 10.9224 47.5768 735.606 -47.9238 -66.6115 -79.5872 -1190.4 PRESSAVG: 3268800 794.885 11.7111 -66.0813 11.7111 465.358 -174.334 -75.6243 -183.467 -1277.6 GPRESSAVG: 3268800 795.448 3.18023 -72.7473 12.8036 475.777 -175.426 -79.5912 -185.017 -1277.57 ENERGY: 3268800 6392.3053 12225.5503 5017.2693 255.9761 -113735.3050 1465.9328 1.5365 0.0000 35305.3633 -53071.3715 309.3236 -88376.7348 -52878.5931 309.3273 -12152.8215 189.8720 457089.0598 -5.7869 -2.1159 SMD 3268900 -20.2612 -6.31332 -25.8062 0 0 -104.551 PRESSURE: 3268900 -11625.3 -283.207 -351.097 -283.207 -12375.1 -257.024 -347.737 -263.817 -13498 GPRESSURE: 3268900 767.073 -0.409284 -98.0256 -75.8666 400 -285.555 27.1707 -378.11 -1527.3 PRESSAVG: 3268900 852.01 -25.2107 -132.002 -25.2107 371.175 -21.6937 -135.849 -30.0124 -1172.71 GPRESSAVG: 3268900 849.313 -19.32 -121.537 -34.1057 368.832 -7.99298 -136.177 -45.6222 -1182 ENERGY: 3268900 6377.3042 12293.2949 5024.1977 257.2753 -113869.2005 1487.1001 1.9544 0.0000 35342.1369 -53085.9370 309.6458 -88428.0739 -52901.7038 309.6368 -12499.4760 -120.0743 456742.1858 16.8239 12.0476 SMD 3269000 -20.2737 -6.1642 -25.4636 0 0 -128.427 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3269000 -11527.5 -470.538 -68.0627 -470.538 -12356.7 72.0066 -58.0912 74.7006 -13020.2 GPRESSURE: 3269000 643.652 -157.806 107.134 -276.788 211.044 155.496 81.5379 -116.872 -1155.07 PRESSAVG: 3269000 887.525 -45.9116 -30.1602 -45.9116 368.916 -181.748 -23.5479 -184.339 -1237.68 GPRESSAVG: 3269000 884.412 -37.6806 -37.8305 -41.3566 366.795 -188.481 -30.1901 -159.081 -1240.85 TIMING: 3269000 CPU: 76065.4, 0.0232733/step Wall: 76065.4, 0.0232733/step, 17.6554 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3269000 6420.3499 12414.6848 5060.4336 232.7035 -113743.1095 1417.5131 0.8380 0.0000 35077.9487 -53118.6379 307.3312 -88196.5866 -52930.3845 308.9760 -12301.4665 -100.1241 456114.3616 6.2530 3.4509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3269000 WRITING COORDINATES TO DCD FILE AT STEP 3269000 WRITING COORDINATES TO RESTART FILE AT STEP 3269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3269000 FINISHED WRITING RESTART VELOCITIES SMD 3269100 -20.1188 -6.39363 -25.5887 0 0 -119.799 PRESSURE: 3269100 -10601.2 -34.3477 -126.163 -34.3477 -11549.8 118.028 -112.54 144.941 -13303.6 GPRESSURE: 3269100 1457.79 57.4478 84.3715 -223.768 634.468 145.718 -69.4597 45.97 -915.454 PRESSAVG: 3269100 886.275 -6.63945 33.392 -6.63945 363.473 -81.046 45.9774 -69.1739 -1268.59 GPRESSAVG: 3269100 879.461 -16.9583 35.5135 -11.1692 364.196 -79.7884 49.5522 -80.5471 -1256.58 ENERGY: 3269100 6396.4653 12197.8507 5052.6794 244.7422 -113746.4668 1466.9600 2.3088 0.0000 35223.3716 -53162.0888 308.6053 -88385.4604 -52979.3542 308.6833 -11818.2088 392.2688 455385.7146 -6.2805 -4.3079 SMD 3269200 -19.7562 -6.63095 -26.1628 0 0 -79.9859 PRESSURE: 3269200 -11268.9 217.833 -169.301 217.833 -11559.5 -39.7581 -165.648 -18.529 -13717.2 GPRESSURE: 3269200 854.99 70.436 -222.393 161.109 453.159 21.805 -131.936 -18.0186 -1282.21 PRESSAVG: 3269200 787.361 6.28674 58.9161 6.28674 510.193 -59.2419 69.8807 -33.7168 -1185.58 GPRESSAVG: 3269200 793.292 6.65541 66.4039 3.57639 508.903 -64.5987 63.5639 -37.8276 -1184.81 ENERGY: 3269200 6375.2750 12270.6930 5054.6220 242.8960 -113594.9444 1355.7960 3.0630 0.0000 35242.3081 -53050.2912 308.7712 -88292.5993 -52859.2749 309.1510 -12181.9033 8.6461 455728.3785 37.3261 39.1290 SMD 3269300 -19.7068 -6.9343 -25.8471 0 0 -101.987 PRESSURE: 3269300 -11780.7 -148.442 117.503 -148.442 -11753.6 191.304 114.533 203.795 -13585.9 GPRESSURE: 3269300 740.195 -84.6366 182.419 -18.6937 484.287 328.966 105.876 101.181 -1341.47 PRESSAVG: 3269300 807.275 -69.3559 -62.9801 -69.3559 485.982 -52.0549 -62.2559 -33.058 -1216.03 GPRESSAVG: 3269300 816.862 -71.4735 -69.6343 -69.4624 491.135 -43.8074 -62.1421 -29.87 -1226.29 ENERGY: 3269300 6418.1583 12204.8563 5065.2210 241.5320 -113437.3400 1261.5616 2.1300 0.0000 35096.5958 -53147.2849 307.4945 -88243.8807 -52960.3625 308.3263 -12373.3981 -38.9960 455767.2602 25.7424 27.2371 SMD 3269400 -20.248 -6.61757 -25.4204 0 0 -131.706 PRESSURE: 3269400 -11178.3 -64.3456 -37.2991 -64.3456 -11686.8 121.439 -55.708 127.315 -13353.4 GPRESSURE: 3269400 1193.41 89.8101 111.042 -3.37368 656.754 56.9795 132.868 -13.417 -864.49 PRESSAVG: 3269400 971.096 -81.2356 19.3873 -81.2356 394.273 105.844 10.9217 116.921 -1370.96 GPRESSAVG: 3269400 971.818 -81.1196 26.2173 -90.4717 390.916 108.636 6.20268 119.007 -1363.79 ENERGY: 3269400 6305.3947 12291.2025 5045.8546 247.0377 -113838.1889 1478.5163 2.1803 0.0000 35331.6840 -53136.3189 309.5542 -88468.0028 -52950.4055 308.1724 -12072.8397 328.5570 455024.9034 -1.8625 -0.3523 SMD 3269500 -20.107 -6.26684 -25.4141 0 0 -132.213 PRESSURE: 3269500 -11152.1 -168.313 -120.7 -168.313 -11854.6 268.809 -144.366 271.924 -13559.6 GPRESSURE: 3269500 1242.28 15.8551 -62.2855 -61.9184 551.821 85.3033 -67.1757 93.1807 -1453.46 PRESSAVG: 3269500 859.812 -11.9107 -12.639 -11.9107 464.209 68.6628 -34.3349 72.8331 -1353.43 GPRESSAVG: 3269500 858.648 1.03038 -12.9622 -5.65357 461.274 58.3556 -28.7792 64.2439 -1357.17 ENERGY: 3269500 6419.7573 12255.2967 5052.5171 237.9782 -113585.1751 1442.5864 1.3703 0.0000 35054.8606 -53120.8084 307.1289 -88175.6690 -52935.8678 308.1496 -12188.7636 113.5450 456092.7871 -9.8031 -12.4152 SMD 3269600 -20.1027 -5.98465 -25.3043 0 0 -139.911 PRESSURE: 3269600 -11520.7 202.217 -253.147 202.217 -11880.9 -85.3677 -270.826 -81.7611 -13494.3 GPRESSURE: 3269600 808.973 222.06 -48.9723 200.899 581.503 32.2434 -67.113 -182.551 -1203.21 PRESSAVG: 3269600 790.278 -66.174 -46.0473 -66.174 507.931 -11.0043 -66.4787 -8.49617 -1336.66 GPRESSAVG: 3269600 785.999 -74.2687 -45.1904 -54.2896 500.865 -5.65091 -63.4128 -3.49407 -1331.47 ENERGY: 3269600 6361.8275 12217.1637 5087.8193 243.5397 -113518.1388 1285.2049 1.0974 0.0000 35170.4470 -53151.0392 308.1416 -88321.4862 -52966.5399 308.0195 -12298.6582 62.4238 455593.6246 -12.8176 -14.8699 SMD 3269700 -19.7136 -6.01768 -25.6061 0 0 -119.011 PRESSURE: 3269700 -11413.8 -30.9252 3.37535 -30.9252 -11888.8 174.741 1.96917 178.28 -13587.4 GPRESSURE: 3269700 847.171 22.7916 122.2 66.8518 412.064 144.299 225.061 42.3715 -1525.47 PRESSAVG: 3269700 873.264 -97.9517 63.9272 -97.9517 508.04 93.4434 55.7232 93.9753 -1418.37 GPRESSAVG: 3269700 867.003 -101.513 61.0539 -105.841 508.523 90.9441 53.8073 93.7071 -1420.38 ENERGY: 3269700 6519.9947 12191.7859 5090.3268 241.1014 -113460.0665 1086.4174 0.5715 0.0000 35155.4934 -53174.3754 308.0106 -88329.8688 -52993.0980 308.8997 -12296.6564 -88.7437 455548.5653 -12.3567 -14.9516 SMD 3269800 -19.8172 -6.30678 -25.6921 0 0 -113.107 PRESSURE: 3269800 -11386.3 156.256 32.1055 156.256 -11904.7 190.646 36.0197 194.47 -14020.6 GPRESSURE: 3269800 548.183 124.904 -86.2129 103.746 191.816 214.457 178.179 137.098 -1777.04 PRESSAVG: 3269800 945.986 -14.7133 -49.165 -14.7133 444.894 12.443 -52.3058 18.0834 -1321 GPRESSAVG: 3269800 943.508 -12.9209 -52.4992 -14.0668 444.737 15.767 -57.1701 13.3986 -1323.49 ENERGY: 3269800 6418.8816 12239.4406 5063.7198 252.5278 -113586.4831 1091.5957 0.2117 0.0000 35338.3812 -53181.7246 309.6129 -88520.1058 -52990.7620 309.1140 -12437.1631 -345.6811 455816.1538 23.2926 21.5862 SMD 3269900 -19.7465 -6.36771 -25.6553 0 0 -115.733 PRESSURE: 3269900 -10808.6 231.357 -112.53 231.357 -11146.9 -51.5429 -116.923 -60.6898 -13482 GPRESSURE: 3269900 1248.19 88.3142 20.1024 191.571 896.941 -101.802 16.8799 23.0214 -1410.54 PRESSAVG: 3269900 1017.86 -43.4739 22.4632 -43.4739 329.826 86.5395 19.8698 84.4368 -1342.52 GPRESSAVG: 3269900 1021.71 -42.8875 29.359 -35.3132 333.314 76.68 24.6271 86.6936 -1337.55 ENERGY: 3269900 6434.6296 12364.8298 5063.6994 249.9083 -113696.2814 1258.4431 0.7975 0.0000 35104.2078 -53219.7659 307.5612 -88323.9737 -53035.6052 309.0808 -11812.5121 244.8655 454978.8431 1.7208 5.8229 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3270000 -19.6837 -6.20933 -25.4825 0 0 -127.808 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3270000 -11773.3 104.408 -262.245 104.408 -11913.2 58.2065 -274.074 45.7518 -13593.7 GPRESSURE: 3270000 636.738 52.8731 -366.73 92.3949 504.179 62.6999 -255.513 -33.4495 -1383.87 PRESSAVG: 3270000 841.374 -9.56291 53.5088 -9.56291 353.417 -24.8256 47.4976 -38.8661 -1385.62 GPRESSAVG: 3270000 855.131 -5.80043 45.3249 -21.5604 356.783 -25.6262 36.145 -37.3149 -1382.2 TIMING: 3270000 CPU: 76088.7, 0.0233077/step Wall: 76088.7, 0.0233077/step, 17.675 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270000 6544.9788 12161.0155 5105.8502 264.5909 -113915.8125 1292.2423 1.2390 0.0000 35292.1620 -53253.7339 309.2080 -88545.8959 -53066.2879 308.4093 -12426.7536 -80.9848 455471.5368 -63.6107 -56.7618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3270000 WRITING COORDINATES TO DCD FILE AT STEP 3270000 WRITING COORDINATES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART VELOCITIES SMD 3270100 -19.6461 -5.93072 -25.3168 0 0 -139.388 PRESSURE: 3270100 -11708.5 -191.697 -32.3584 -191.697 -11972.8 184.887 -29.0132 178.16 -13270.7 GPRESSURE: 3270100 698.725 -32.4637 51.952 18.6473 242.848 -45.9256 50.071 -36.5147 -1239.19 PRESSAVG: 3270100 940.169 -18.8325 -76.395 -18.8325 287.825 -47.6398 -80.5487 -59.2282 -1089.6 GPRESSAVG: 3270100 932.701 -24.8439 -69.2057 -12.068 287.991 -40.7886 -69.664 -66.6034 -1098.14 ENERGY: 3270100 6473.1997 12130.6382 5056.4947 242.7990 -113566.6946 1048.8383 1.2146 0.0000 35270.1795 -53343.3307 309.0154 -88613.5102 -53153.5393 308.3228 -12317.3529 -99.2044 456839.1472 46.1323 40.8497 SMD 3270200 -19.9589 -5.90381 -25.5345 0 0 -124.335 PRESSURE: 3270200 -11581.2 -63.5836 -75.8519 -63.5836 -12189.5 -296.925 -64.362 -291.77 -13766.6 GPRESSURE: 3270200 592.579 -134.072 -240.803 17.941 94.8643 -211.575 14.9917 -279.113 -1481.49 PRESSAVG: 3270200 881.664 38.3336 19.0644 38.3336 386.841 29.9269 25.0455 30.6842 -1264.01 GPRESSAVG: 3270200 880.663 48.9374 21.9704 43.48 381.133 31.873 27.8409 34.2694 -1259.58 ENERGY: 3270200 6419.7990 12230.3601 5030.5495 251.4595 -113618.9134 1254.9007 0.9794 0.0000 35056.3488 -53374.5165 307.1419 -88430.8653 -53189.9344 307.5845 -12512.4255 -264.6821 457311.5681 1.4981 0.7387 SMD 3270300 -19.9711 -6.23248 -25.581 0 0 -121.17 PRESSURE: 3270300 -11541.4 -38.3394 127.675 -38.3394 -11657 -80.11 126.323 -70.2222 -13610.2 GPRESSURE: 3270300 783.332 70.2356 3.61668 -148.246 585.967 -4.8682 174.063 -118.072 -1527.5 PRESSAVG: 3270300 769.454 -93.3313 -142.146 -93.3313 441.63 -51.1908 -137.969 -44.9101 -1232.2 GPRESSAVG: 3270300 767.625 -94.5349 -146.964 -106.291 440.764 -39.6588 -135.863 -40.5918 -1227.05 ENERGY: 3270300 6518.8587 12396.5476 4933.4446 233.1581 -113864.0094 1320.8595 0.8212 0.0000 35118.8731 -53341.4467 307.6897 -88460.3197 -53160.1418 308.4160 -12269.5156 -52.7322 457031.7546 -7.0374 -6.2191 SMD 3270400 -19.9445 -6.42077 -25.4487 0 0 -130.43 PRESSURE: 3270400 -11353 -95.298 -6.24848 -95.298 -12059.2 224.18 -17.1892 227.118 -13832.8 GPRESSURE: 3270400 800.062 -23.9233 81.8833 104.167 114.227 52.6382 12.0765 210.833 -1542.98 PRESSAVG: 3270400 677.965 -103.406 -33.6239 -103.406 447.705 75.8375 -42.1844 82.2057 -1164.47 GPRESSAVG: 3270400 674.82 -106.823 -39.3278 -93.4179 449.996 61.7964 -32.818 81.3716 -1171.27 ENERGY: 3270400 6462.1620 12353.7204 4987.6397 246.5668 -113668.9603 1223.7998 0.9296 0.0000 35038.6788 -53355.4632 306.9871 -88394.1420 -53171.8272 308.6741 -12414.9883 -209.5645 458022.7947 -12.9332 -15.4843 SMD 3270500 -20.0375 -6.15024 -25.3806 0 0 -135.232 PRESSURE: 3270500 -11257.5 -253.705 50.564 -253.705 -11663.9 -142.875 28.3584 -141.062 -13026.8 GPRESSURE: 3270500 989.271 -13.9325 -150.024 -69.0364 487.996 -20.9082 -62.728 26.7626 -923.914 PRESSAVG: 3270500 691.004 -145.272 28.142 -145.272 394.651 -74.6559 11.7343 -73.1255 -1174.94 GPRESSAVG: 3270500 698.139 -149.936 36.9057 -145.634 395.967 -79.7434 3.42228 -72.3701 -1181.79 ENERGY: 3270500 6299.4001 12265.5917 5050.5726 253.7573 -113808.6247 1343.1064 1.4596 0.0000 35210.9501 -53383.7867 308.4964 -88594.7369 -53194.0764 307.9392 -11982.7459 184.4510 456961.4480 -29.7607 -29.2274 SMD 3270600 -19.9313 -5.95031 -25.3945 0 0 -134.337 PRESSURE: 3270600 -11424.2 -321.165 252.54 -321.165 -11855.8 51.1395 245.083 54.1182 -13058.3 GPRESSURE: 3270600 1129.27 -66.0389 86.0905 -356.667 727.595 -19.3972 261.768 74.629 -921.731 PRESSAVG: 3270600 820.837 -103.157 -3.85826 -103.157 313.895 -85.3228 -20.5878 -84.293 -1150.88 GPRESSAVG: 3270600 821.437 -88.7892 -14.7497 -111.087 310.704 -69.4893 -13.4594 -70.3452 -1146.48 ENERGY: 3270600 6396.9793 12276.1490 5004.1371 248.3670 -113687.7345 1321.4282 0.8887 0.0000 35177.8692 -53261.9160 308.2066 -88439.7852 -53076.3732 308.6494 -12112.7473 311.7101 456932.1909 -5.3818 -4.7804 SMD 3270700 -19.9426 -6.12701 -25.3922 0 0 -134.566 PRESSURE: 3270700 -11850.6 155.171 -251.186 155.171 -12006.8 -52.7288 -253.708 -49.2472 -13495.1 GPRESSURE: 3270700 635.164 131.312 -120.581 -121.778 309.185 -74.2058 34.8273 -133.702 -1367.22 PRESSAVG: 3270700 758.658 -54.0063 30.1641 -54.0063 341.419 -97.0914 23.4128 -93.0957 -1155.81 GPRESSAVG: 3270700 761.886 -64.9608 36.347 -45.9376 345.026 -101.773 21.4939 -101.351 -1158.93 ENERGY: 3270700 6459.1315 12332.0736 4996.4363 244.4669 -113955.7516 1380.9522 2.5322 0.0000 35236.2016 -53303.9572 308.7177 -88540.1588 -53113.3565 309.4682 -12450.8400 -140.9555 457202.0684 -18.5772 -17.3379 SMD 3270800 -19.929 -6.15816 -25.3995 0 0 -134.126 PRESSURE: 3270800 -11410.1 -130.798 14.9595 -130.798 -11102.8 263.78 22.2349 271.258 -13505 GPRESSURE: 3270800 856.189 -159.553 97.3367 4.84624 791.096 196.128 130.123 178.254 -1536.56 PRESSAVG: 3270800 786.07 -118.556 53.3876 -118.556 520.836 -40.9874 54.4308 -34.067 -1213.21 GPRESSAVG: 3270800 788.457 -126.04 49.5667 -113.654 511.083 -38.1837 58.6266 -29.8036 -1210.69 ENERGY: 3270800 6464.2210 12305.1027 5025.1137 277.3895 -113820.5863 1286.0440 3.4491 0.0000 35158.8267 -53300.4397 308.0398 -88459.2664 -53111.0415 309.2152 -12005.9720 36.9091 457050.9578 31.2304 29.6165 SMD 3270900 -19.9146 -5.81053 -25.2428 0 0 -145.084 PRESSURE: 3270900 -11733.9 58.2174 66.8924 58.2174 -12201.8 -178.481 73.926 -175.551 -13739.6 GPRESSURE: 3270900 411.617 105.133 2.4042 7.50837 -100.202 -71.939 -73.7373 68.9804 -1861.68 PRESSAVG: 3270900 819.981 -116.698 95.9063 -116.698 501.729 99.3596 106.402 105.84 -1307.81 GPRESSAVG: 3270900 813.731 -96.9795 95.8869 -111.32 508.974 93.3946 91.8423 95.8235 -1306.75 ENERGY: 3270900 6441.6788 12309.9199 5003.8617 251.2208 -113502.4125 1071.9088 2.7803 0.0000 35093.2326 -53327.8095 307.4651 -88421.0422 -53138.6983 308.8887 -12558.4632 -516.7558 457117.6214 4.6331 5.3182 SMD 3271000 -20.1082 -5.58087 -24.7881 0 0 -176.745 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3271000 -11290.8 58.3505 276.629 58.3505 -11673.2 -52.8979 275.971 -63.3043 -13460.3 GPRESSURE: 3271000 839.037 35.1858 96.2079 125.431 479.419 63.3349 200.173 45.7164 -1413.78 PRESSAVG: 3271000 758.762 -65.9709 60.0804 -65.9709 521.318 -16.7036 56.8756 -17.9209 -1226.17 GPRESSAVG: 3271000 751.043 -70.5614 64.2103 -81.7683 528.676 -17.0882 65.8337 -8.07149 -1225.98 TIMING: 3271000 CPU: 76112.1, 0.0233183/step Wall: 76112.1, 0.0233183/step, 17.6766 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3271000 6468.3980 12303.6262 5059.3108 238.3822 -113729.7426 1289.5743 1.4094 0.0000 35090.1569 -53278.8848 307.4381 -88369.0417 -53100.6323 308.6219 -12141.4473 -31.7761 456656.1199 17.9687 17.9135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3271000 WRITING COORDINATES TO DCD FILE AT STEP 3271000 WRITING COORDINATES TO RESTART FILE AT STEP 3271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3271000 FINISHED WRITING RESTART VELOCITIES SMD 3271100 -20.004 -6.16804 -24.6599 0 0 -185.723 PRESSURE: 3271100 -11473.2 -347.943 444.815 -347.943 -11312.7 -0.717203 458.489 -15.4899 -13689.4 GPRESSURE: 3271100 724.658 -226.446 332.406 -328.291 754.083 180.394 299.72 -66.9971 -1248.41 PRESSAVG: 3271100 798.868 -34.1212 65.7635 -34.1212 506.394 -12.2609 73.5496 -23.2777 -1433.25 GPRESSAVG: 3271100 802.489 -40.0157 59.433 -37.7391 500.291 -9.86665 81.1347 -31.0512 -1426.93 ENERGY: 3271100 6402.9504 12252.7746 5037.1591 259.8573 -113795.1836 1337.6721 2.1929 0.0000 35199.6432 -53302.9340 308.3974 -88502.5772 -53110.9095 308.4807 -12158.4508 76.7766 457012.3139 -42.6627 -41.3839 SMD 3271200 -20.3062 -6.08737 -25.3207 0 0 -139.879 PRESSURE: 3271200 -11293.5 -561.603 91.5506 -561.603 -12023.7 -222.653 119.532 -231.276 -13693.1 GPRESSURE: 3271200 787.463 -138.153 47.0761 -304.999 372.798 -282.159 -46.1113 -166.236 -1474.4 PRESSAVG: 3271200 873.358 -25.412 43.7275 -25.412 433.52 38.7427 63.778 30.5474 -1272.86 GPRESSAVG: 3271200 878.222 -26.1118 49.3434 -19.7416 439.228 34.6678 56.8341 30.2657 -1275.21 ENERGY: 3271200 6424.2641 12338.3335 4993.9974 256.9627 -113688.2460 1147.7443 1.3410 0.0000 35160.6755 -53364.9275 308.0560 -88525.6030 -53174.0741 308.7244 -12336.7554 -104.7128 457156.2942 11.3390 14.0788 SMD 3271300 -20.1925 -5.85668 -25.1287 0 0 -153.288 PRESSURE: 3271300 -11295.7 -353.142 211.5 -353.142 -11444.8 -52.4869 229.838 -62.1998 -13372.8 GPRESSURE: 3271300 1133.43 -256.029 141.317 -205.59 796.374 -282.712 -86.9587 -73.9584 -967.772 PRESSAVG: 3271300 780.887 -45.5134 42.9606 -45.5134 525.292 -64.5424 68.2732 -73.7774 -1345.96 GPRESSAVG: 3271300 782.298 -40.6549 44.3501 -47.0051 521.491 -55.0446 60.4443 -65.3631 -1352.12 ENERGY: 3271300 6371.1118 12261.9229 5042.3925 246.5810 -113717.0324 1339.9681 1.8323 0.0000 35182.2728 -53270.9510 308.2452 -88453.2238 -53078.6617 307.9911 -12037.7526 320.6769 455869.4739 -13.2614 -16.1108 SMD 3271400 -20.1398 -5.44967 -24.8441 0 0 -173.134 PRESSURE: 3271400 -11837.5 -9.51129 586.029 -9.51129 -11776.5 25.4433 600.796 15.0331 -13847.6 GPRESSURE: 3271400 639.248 -51.7896 324.132 118.606 630.077 34.0899 466.627 6.39399 -1526.07 PRESSAVG: 3271400 789.83 -86.7418 250.538 -86.7418 557.357 -50.8126 266.239 -59.6283 -1277.77 GPRESSAVG: 3271400 790.672 -88.7228 254.293 -92.4616 554.462 -62.7875 249.546 -63.5809 -1276.73 ENERGY: 3271400 6399.3874 12226.1454 5079.6689 254.1545 -113851.3541 1317.8983 3.5349 0.0000 35191.2933 -53379.2714 308.3242 -88570.5647 -53189.7756 308.5213 -12487.2168 -85.5823 456083.9728 23.1403 22.8005 SMD 3271500 -20.1401 -5.71568 -24.9366 0 0 -166.776 PRESSURE: 3271500 -11831.6 178.554 578.044 178.554 -12267.4 -206.334 589.542 -228.023 -13664.7 GPRESSURE: 3271500 524.21 144.165 483.978 271.097 157.485 -163.59 404.944 -194.516 -1541.68 PRESSAVG: 3271500 881.336 12.7434 41.239 12.7434 488.849 -32.0867 52.8771 -50.4085 -1415.66 GPRESSAVG: 3271500 876.035 4.93275 37.5219 21.6419 489.182 -25.8382 71.7049 -52.6916 -1415.12 ENERGY: 3271500 6418.1565 12182.9388 5063.1654 264.0132 -113593.4668 1181.7614 2.9672 0.0000 35019.1468 -53461.3175 306.8160 -88480.4643 -53282.8925 308.2000 -12587.8855 -286.6631 456617.5577 -15.1581 -16.6334 SMD 3271600 -20.2529 -6.09815 -24.8828 0 0 -170.588 PRESSURE: 3271600 -11844.6 67.9512 601.29 67.9512 -11743.4 -359.365 616.414 -380.918 -13334.5 GPRESSURE: 3271600 508.576 114.697 156.32 76.9446 504.723 -174.926 321.059 -326.924 -1201.41 PRESSAVG: 3271600 777.209 34.9678 215.794 34.9678 437.071 -105.649 229.475 -128.14 -1192.47 GPRESSAVG: 3271600 769.198 28.1838 208.459 35.5752 433.736 -109.654 233.076 -120.98 -1187.43 ENERGY: 3271600 6429.6313 12131.1997 5103.9315 264.5568 -113873.5214 1434.9482 2.1703 0.0000 35035.1012 -53471.9825 306.9558 -88507.0837 -53283.2233 307.5476 -12307.4985 -62.7035 455526.7039 7.2705 5.1669 SMD 3271700 -20.4001 -6.19267 -24.797 0 0 -176.616 PRESSURE: 3271700 -11099.8 112.985 172.595 112.985 -11778.3 -346.046 190.476 -356.781 -13237 GPRESSURE: 3271700 1009.86 74.1442 -104.983 9.37004 555.101 -244.882 14.938 -173.441 -975.488 PRESSAVG: 3271700 817.776 21.4699 111.199 21.4699 434.199 -195.365 126.416 -210.376 -1307.38 GPRESSAVG: 3271700 815.993 24.1474 123.188 11.069 442.644 -176.325 119.526 -217.952 -1305.21 ENERGY: 3271700 6491.4152 12182.7908 4997.4870 227.8614 -113787.9231 1464.5261 1.0528 0.0000 35131.1813 -53291.6085 307.7976 -88422.7898 -53114.0653 308.0962 -12038.3469 196.4925 455583.6533 -18.4689 -15.5245 SMD 3271800 -20.1257 -6.12498 -24.6398 0 0 -187.61 PRESSURE: 3271800 -11077 -148.825 -35.1443 -148.825 -11760.8 -64.9126 -1.77022 -76.6218 -13393 GPRESSURE: 3271800 756.623 -91.8035 -125.373 -68.6802 426.565 -23.0267 47.6645 -66.6784 -1135.4 PRESSAVG: 3271800 859.992 -58.9245 82.3901 -58.9245 537.185 -39.9298 113.331 -52.0044 -1300.75 GPRESSAVG: 3271800 862.853 -54.35 79.1765 -49.0855 529.182 -44.9894 126.397 -61.7246 -1302.45 ENERGY: 3271800 6379.4649 12265.4283 5046.7399 253.0124 -113511.0778 1248.2644 2.1713 0.0000 35034.7588 -53281.2377 306.9528 -88315.9966 -53096.7533 308.1735 -12076.9229 15.9312 456094.9355 32.1419 29.8613 SMD 3271900 -19.6506 -6.54081 -25.0887 0 0 -156.489 PRESSURE: 3271900 -11104.3 365.863 -115.765 365.863 -11935.3 -364.178 -86.285 -387.926 -13780.1 GPRESSURE: 3271900 945.57 208.858 -26.828 107.532 285.199 -128.908 -168.803 -371.123 -1277.75 PRESSAVG: 3271900 865.945 60.2178 56.8111 60.2178 457.94 -120.572 85.8223 -136.393 -1344.99 GPRESSAVG: 3271900 866.664 65.6931 59.4373 57.9592 456.173 -123.995 78.9921 -128.88 -1346.29 ENERGY: 3271900 6418.8308 12336.7556 5023.0955 242.5794 -113467.1986 1152.0322 2.6668 0.0000 34998.7004 -53292.5379 306.6368 -88291.2383 -53112.5813 307.7217 -12273.2396 -15.6602 455903.4813 -7.0359 -7.8186 SMD 3272000 -19.9065 -6.51791 -25.6107 0 0 -120.291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3272000 -11218.9 5.16183 380.613 5.16183 -12268.4 -118.931 412.461 -137.715 -13483.2 GPRESSURE: 3272000 907.122 38.3654 190.947 -190.089 222.556 70.9989 194.679 -37.7268 -1174.86 PRESSAVG: 3272000 799.076 -39.8155 64.0235 -39.8155 374.747 -136.239 92.7769 -159.504 -1207.42 GPRESSAVG: 3272000 800.06 -47.1601 53.1485 -45.128 379.609 -137.176 95.7767 -156.867 -1209.67 TIMING: 3272000 CPU: 76135.6, 0.0235271/step Wall: 76135.6, 0.0235271/step, 17.8283 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3272000 6462.2467 12319.8591 5034.8880 245.0904 -113600.8881 1201.9698 2.4236 0.0000 34971.2587 -53363.1518 306.3964 -88334.4105 -53175.3746 308.2080 -12323.5272 -15.0601 455632.3919 -11.2008 -10.0002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3272000 WRITING COORDINATES TO DCD FILE AT STEP 3272000 WRITING COORDINATES TO RESTART FILE AT STEP 3272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3272000 FINISHED WRITING RESTART VELOCITIES SMD 3272100 -19.986 -6.0576 -25.157 0 0 -151.879 PRESSURE: 3272100 -11326.7 -323.553 236.396 -323.553 -11992.3 -96.5744 269.345 -104.731 -13545.6 GPRESSURE: 3272100 786.055 -137.526 38.1484 -242.376 446.848 -32.1214 15.7321 -23.3869 -1467.46 PRESSAVG: 3272100 800.756 -54.6542 92.3804 -54.6542 376.977 -100.444 120.918 -115.312 -1162.9 GPRESSAVG: 3272100 807.345 -45.3843 100.074 -56.4813 381.39 -112.069 112.009 -122.813 -1167.57 ENERGY: 3272100 6384.2494 12217.2042 5052.7225 243.7022 -113687.8466 1227.8087 2.9307 0.0000 35274.8897 -53284.3392 309.0566 -88559.2289 -53100.3080 308.5974 -12288.2005 -78.1852 454656.9055 4.9444 7.0557 SMD 3272200 -19.9769 -6.36781 -24.9572 0 0 -165.831 PRESSURE: 3272200 -11303.7 -196.812 -88.1697 -196.812 -11999.2 -63.9935 -51.7595 -71.0219 -13098.7 GPRESSURE: 3272200 952.943 -87.9336 -222.383 -244.864 334.727 267.343 -121.433 250.747 -1129.66 PRESSAVG: 3272200 800.668 -129.235 -7.68983 -129.235 364.752 -171.194 26.9708 -178.331 -1183.47 GPRESSAVG: 3272200 795.297 -128.152 -7.59117 -124.152 364.43 -162.162 26.3501 -175.534 -1177.03 ENERGY: 3272200 6378.5289 12191.9792 5059.0483 241.4693 -113615.5776 1267.2774 3.3623 0.0000 35072.1885 -53401.7237 307.2807 -88473.9121 -53209.5346 308.3862 -12133.8836 52.6713 455352.2139 -6.0173 -5.7668 LDB: ============= START OF LOAD BALANCING ============== 76184.6 LDB: ============== END OF LOAD BALANCING =============== 76184.6 SMD 3272300 -19.9941 -6.47278 -24.9864 0 0 -163.875 PRESSURE: 3272300 -11226.4 -194.742 9.25422 -194.742 -11466.5 -355.431 39.6656 -364.395 -12671.8 GPRESSURE: 3272300 1224.24 -111.715 21.6035 -78.758 993.488 -274.507 -50.7195 -76.8273 -567.767 PRESSAVG: 3272300 824.073 -15.0228 -91.6215 -15.0228 413.042 -105.856 -54.2591 -114.021 -1245.04 GPRESSAVG: 3272300 823.739 -21.1467 -92.9283 -5.18117 410.852 -98.7856 -50.0927 -117.234 -1243.59 ENERGY: 3272300 6306.8553 12277.0071 5075.2468 249.9521 -113962.3010 1525.3784 2.0985 0.0000 35246.9671 -53278.7957 308.8120 -88525.7627 -53087.8235 308.6593 -11788.2154 549.9885 454414.3087 -2.6419 -2.9995 LDB: ============= START OF LOAD BALANCING ============== 76187 LDB: TIME 76187 LOAD: AVG 1.53776 MAX 1.59212 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25542 LDB: TIME 76187 LOAD: AVG 1.53776 MAX 1.59212 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25542 LDB: ============== END OF LOAD BALANCING =============== 76187 SMD 3272400 -20.4297 -6.40931 -24.4566 0 0 -200.75 PRESSURE: 3272400 -11440.1 -411.105 94.9078 -411.105 -11825 -103.379 128.681 -111.716 -13003 GPRESSURE: 3272400 838.421 -355.35 86.0348 -315.518 665.302 -104.545 -10.2309 40.9194 -870.37 PRESSAVG: 3272400 726.271 -87.7918 125.426 -87.7918 422.967 -132.502 158.244 -140.375 -1153.08 GPRESSAVG: 3272400 729.115 -85.028 116.197 -95.1616 421.188 -136.96 165.394 -128.386 -1159.82 ENERGY: 3272400 6402.5241 12253.5448 5110.6965 251.2980 -113894.3952 1325.0004 1.7631 0.0000 35295.9435 -53253.6247 309.2411 -88549.5682 -53061.2646 309.0551 -12089.3597 211.1178 455492.9327 -1.2797 -3.1738 SMD 3272500 -20.626 -5.87632 -24.767 0 0 -179.255 PRESSURE: 3272500 -11281.3 -136.673 -59.231 -136.673 -12146.5 -329.306 -29.4383 -329.752 -13869.1 GPRESSURE: 3272500 621.747 136.435 3.39918 -65.9215 229.284 -272.28 -111.589 -72.6347 -1489.12 PRESSAVG: 3272500 798.058 -126.35 -22.2229 -126.35 407.408 -183.887 12.5771 -190.998 -1200 GPRESSAVG: 3272500 796.042 -127.557 -9.99572 -119.916 401.671 -191.679 9.1875 -195.074 -1195.65 ENERGY: 3272500 6457.0058 12175.3439 5038.3359 243.2127 -113554.2780 1187.7752 1.1688 0.0000 35178.4949 -53272.9409 308.2121 -88451.4357 -53084.7907 308.9775 -12432.3181 -212.6946 457485.6285 1.8231 0.6891 SMD 3272600 -20.1295 -5.82399 -24.8934 0 0 -170.542 PRESSURE: 3272600 -11652.4 -541.93 401.356 -541.93 -12098.9 -327.442 432.046 -324.179 -13718.5 GPRESSURE: 3272600 396.947 -220.803 249.488 -386.223 137.89 -264.345 156.787 104.812 -1489.14 PRESSAVG: 3272600 805.998 -64.9298 77.2075 -64.9298 298.664 -198.157 108.134 -197.574 -1109.01 GPRESSAVG: 3272600 807.729 -58.2511 81.4197 -74.469 294.359 -193.436 106.322 -196.258 -1107.03 ENERGY: 3272600 6424.0371 12269.2645 5071.3239 239.7868 -113627.6336 1256.5305 1.9956 0.0000 35071.5354 -53293.1598 307.2750 -88364.6952 -53108.1809 308.7424 -12489.9436 -318.1018 456848.5417 -1.4483 -1.6476 SMD 3272700 -19.8602 -5.96571 -24.5969 0 0 -191.215 PRESSURE: 3272700 -10943.4 -121.734 62.2221 -121.734 -11180.2 -431.278 98.8448 -436.706 -13352.5 GPRESSURE: 3272700 1255.25 -31.7571 193.096 -123.445 1010.09 -110.773 160.049 -88.9721 -1119.82 PRESSAVG: 3272700 739.202 -40.0964 106.852 -40.0964 470.508 -188.654 138.669 -188.706 -1207.12 GPRESSAVG: 3272700 745.865 -50.6614 101.954 -42.2036 475.426 -181.849 139.991 -197.047 -1218.08 ENERGY: 3272700 6415.9064 12229.0417 5065.0125 240.0256 -114037.7692 1586.6837 2.1760 0.0000 35210.0293 -53288.8939 308.4884 -88498.9232 -53106.4553 308.8126 -11825.3596 381.8389 455391.4502 0.8645 1.0710 SMD 3272800 -19.7541 -6.20313 -25.0789 0 0 -157.793 PRESSURE: 3272800 -11917 167.03 -102.721 167.03 -11855.8 -223.991 -78.332 -246.642 -13489.4 GPRESSURE: 3272800 506.433 201.904 -24.1888 310.425 416.317 -3.13365 -79.6274 -27.5816 -1053.26 PRESSAVG: 3272800 779.124 12.0289 69.0834 12.0289 488.246 -136.924 102.406 -152.91 -1211.52 GPRESSAVG: 3272800 775.855 29.6373 68.173 12.8503 490.82 -145.174 103.7 -146.34 -1204.87 ENERGY: 3272800 6587.9901 12254.9384 5034.0701 240.2689 -113766.5428 1320.6641 2.0914 0.0000 35034.7408 -53291.7789 306.9526 -88326.5197 -53105.4965 309.5143 -12420.7163 -43.5048 456302.6426 18.6153 20.6003 SMD 3272900 -19.57 -6.09702 -26.0319 0 0 -91.6499 PRESSURE: 3272900 -11654.4 132.448 164.77 132.448 -12177.2 -59.6879 176.689 -77.6138 -13402.6 GPRESSURE: 3272900 686.31 325.631 239.914 294.71 228.166 64.3676 10.5429 11.5363 -1102.03 PRESSAVG: 3272900 718.624 65.6024 40.1167 65.6024 484.128 26.5252 55.3545 6.70427 -1247.55 GPRESSAVG: 3272900 725.567 55.3243 30.8404 68.8797 480.953 28.973 53.1033 9.04196 -1244.79 ENERGY: 3272900 6441.0274 12333.8748 5075.4306 255.3115 -114145.9134 1559.2884 1.6009 0.0000 35155.6571 -53323.7227 308.0120 -88479.3799 -53133.6122 308.6741 -12411.4098 -62.5163 455846.7009 -14.9336 -12.7564 SMD 3273000 -19.5561 -5.9702 -25.439 0 0 -132.915 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3273000 -11370.1 204.899 160.726 204.899 -12155.9 234.528 171.884 225.676 -13296.6 GPRESSURE: 3273000 859.01 102.763 102.63 297.878 171.185 178.89 254.081 184.717 -1097.95 PRESSAVG: 3273000 816.587 25.4412 131.73 25.4412 407.02 -30.3954 143.678 -42.7232 -1191.02 GPRESSAVG: 3273000 805.391 21.2081 139.282 16.4053 410.64 -30.886 132.264 -42.0337 -1194.88 TIMING: 3273000 CPU: 76158.9, 0.0233177/step Wall: 76158.9, 0.0233177/step, 17.6632 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3273000 6347.9881 12169.7139 5147.1581 251.2623 -113503.6866 1346.8597 1.8852 0.0000 34819.1939 -53419.6254 305.0641 -88238.8193 -53233.1367 307.9054 -12274.1942 -22.5837 456803.8160 10.8636 7.0517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3273000 WRITING COORDINATES TO DCD FILE AT STEP 3273000 WRITING COORDINATES TO RESTART FILE AT STEP 3273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3273000 FINISHED WRITING RESTART VELOCITIES SMD 3273100 -20.3365 -6.1874 -24.7818 0 0 -178.643 PRESSURE: 3273100 -11543.3 -199.751 -51.6019 -199.751 -11913.3 444.44 -42.1404 441.693 -13409.4 GPRESSURE: 3273100 832.086 -173.246 -159.393 -124.778 369.649 269.4 -91.3457 185.269 -1194.11 PRESSAVG: 3273100 771.125 -12.9185 198.677 -12.9185 458.451 136.032 205.954 127.639 -1254.67 GPRESSAVG: 3273100 770.617 -13.438 190.712 -8.78596 458.227 136.982 212.078 127.038 -1253.04 ENERGY: 3273100 6354.4586 12212.9000 5021.6533 250.1799 -113642.7503 1281.1882 1.2601 0.0000 35072.8118 -53448.2983 307.2862 -88521.1102 -53260.8169 307.6366 -12288.6462 2.5407 456946.3775 -8.3635 -8.0664 SMD 3273200 -20.5422 -5.97718 -24.8793 0 0 -171.938 PRESSURE: 3273200 -11000.2 73.0441 417.116 73.0441 -11393.5 652.27 410.844 653.876 -13113 GPRESSURE: 3273200 1255.7 130.692 170.074 -37.5218 608.452 453.548 346.257 288.915 -836.144 PRESSAVG: 3273200 875.368 -43.5978 103.767 -43.5978 394.011 58.9062 101.274 58.8009 -1231.47 GPRESSAVG: 3273200 877.742 -48.6694 105.063 -45.8773 389.253 51.8993 98.9677 62.5114 -1229.3 ENERGY: 3273200 6394.3484 12239.4248 5017.1572 247.7839 -113812.6921 1457.5391 0.5051 0.0000 35067.3850 -53388.5485 307.2386 -88455.9336 -53203.6044 307.1501 -11835.5683 342.6707 455813.1042 12.6373 12.5641 SMD 3273300 -19.9784 -5.5868 -25.5543 0 0 -125.112 PRESSURE: 3273300 -11308.5 202.822 476 202.822 -11664.5 102.326 465.925 117.104 -13169.2 GPRESSURE: 3273300 969.588 -33.3374 208.872 121.035 329.966 -8.22059 90.5649 -143.876 -963.363 PRESSAVG: 3273300 735.955 12.7975 78.5046 12.7975 404.956 128.135 69.9391 134.121 -1216.39 GPRESSAVG: 3273300 740.511 10.5386 86.848 17.6117 402.856 134.198 73.8549 116.318 -1221.7 ENERGY: 3273300 6385.3871 12192.5883 5072.3541 255.5545 -113606.7527 1227.3323 0.8860 0.0000 35051.5362 -53421.1143 307.0998 -88472.6504 -53236.9727 307.9564 -12047.3878 112.0637 455463.7406 -25.1601 -26.1120 SMD 3273400 -19.9275 -5.92553 -25.841 0 0 -105.263 PRESSURE: 3273400 -10961.4 -53.5857 296.011 -53.5857 -11605.8 279.633 278.39 292.162 -13667.7 GPRESSURE: 3273400 1271.38 -204.33 30.6828 -204.909 443.374 212.863 255.741 153.511 -1370.85 PRESSAVG: 3273400 839.607 -25.6716 115.522 -25.6716 400.307 98.0084 100.981 110.485 -1336.98 GPRESSAVG: 3273400 838.679 -13.8686 108.638 -24.3123 402.391 97.6403 110.42 117.319 -1326.26 ENERGY: 3273400 6400.6527 12260.8338 5058.5568 237.0360 -113651.5422 1263.2346 2.7030 0.0000 34996.2682 -53432.2571 306.6155 -88428.5253 -53248.2867 307.2383 -12078.3173 114.6370 454676.1123 -32.3552 -28.3960 SMD 3273500 -20.103 -6.33896 -25.7431 0 0 -112.13 PRESSURE: 3273500 -11990 -142.909 -219.328 -142.909 -12324.6 486.818 -228.394 505.216 -14606.6 GPRESSURE: 3273500 426.033 -270.863 -298.276 -383.592 -143.708 308.963 -164.32 236.464 -2264.26 PRESSAVG: 3273500 948.802 32.4087 126.487 32.4087 473.155 85.2307 114.417 100.824 -1318.51 GPRESSAVG: 3273500 949.761 21.4117 130.579 31.8022 485.927 92.2439 108.945 101.016 -1330.03 ENERGY: 3273500 6402.4299 12219.7375 4993.7183 230.0711 -113778.3179 1159.6635 2.9165 0.0000 35356.7662 -53413.0150 309.7740 -88769.7812 -53217.8816 308.6244 -12973.7141 -660.6449 454826.2846 34.4840 35.2176 SMD 3273600 -19.6878 -6.40004 -25.4509 0 0 -132.507 PRESSURE: 3273600 -10920.4 -16.8268 400.633 -16.8268 -11792 29.4686 402.115 51.5579 -13632.3 GPRESSURE: 3273600 1354.03 -224.213 27.9974 -93.7557 574.382 113.776 327.847 47.4996 -1096.97 PRESSAVG: 3273600 871.484 29.9801 63.6996 29.9801 386.114 180.96 56.1282 198.358 -1292.28 GPRESSAVG: 3273600 866.233 32.5338 55.9493 23.7692 387.735 178.651 57.5345 199.59 -1291.38 ENERGY: 3273600 6459.1186 12330.4203 5024.0030 262.5752 -113684.5273 1166.4341 3.6401 0.0000 35104.3170 -53334.0189 307.5622 -88438.3359 -53154.1944 308.4053 -12114.9099 277.1499 455117.2406 -11.5598 -12.4705 SMD 3273700 -19.9335 -6.28881 -25.3134 0 0 -142.129 PRESSURE: 3273700 -10785 167.451 21.3186 167.451 -11075.7 -356.651 20.4515 -347.608 -13247.5 GPRESSURE: 3273700 1328.5 276.176 10.2981 195.975 1356.33 -315.252 40.0638 -232.666 -750.715 PRESSAVG: 3273700 874.801 100.792 117.282 100.792 346.386 128.572 117.586 145.641 -1328.61 GPRESSAVG: 3273700 869.748 98.4905 117.087 108.753 337.348 125.534 119.373 145.036 -1315.76 ENERGY: 3273700 6502.1130 12130.1476 5048.0161 237.7810 -113711.5976 1510.5194 1.9454 0.0000 34941.5863 -53339.4888 306.1364 -88281.0751 -53164.3457 308.0111 -11702.7261 644.7045 453722.2493 -35.8083 -36.2208 SMD 3273800 -19.797 -6.36349 -25.7897 0 0 -109.103 PRESSURE: 3273800 -11128.6 -234.29 187.951 -234.29 -12341.6 -168.388 196.277 -165.322 -13083.8 GPRESSURE: 3273800 925.524 -228.893 -41.1238 -225.889 -7.73828 -205.524 45.2138 -136.968 -1269.48 PRESSAVG: 3273800 831.889 32.7109 57.7915 32.7109 438.856 25.322 64.0212 31.664 -1206.34 GPRESSAVG: 3273800 832.496 30.1375 55.6284 44.7314 438.388 24.6757 58.2642 35.8475 -1216.94 ENERGY: 3273800 6460.5765 12086.3760 5000.5397 245.1901 -113429.0372 1147.5537 1.4776 0.0000 35207.0146 -53280.3089 308.4620 -88487.3235 -53095.5479 308.0057 -12184.6736 -117.2298 455144.0386 21.4681 17.9829 SMD 3273900 -20.0799 -6.3204 -25.7231 0 0 -113.799 PRESSURE: 3273900 -11180 280.277 140.994 280.277 -11902.6 57.8868 147.532 52.4898 -13715.2 GPRESSURE: 3273900 747.685 87.7246 3.12251 55.4285 292.393 6.78814 37.2128 84.7837 -1683.8 PRESSAVG: 3273900 875.946 67.6162 202.957 67.6162 491.455 64.2871 213.522 62.6327 -1277.77 GPRESSAVG: 3273900 876.198 77.0022 214.22 54.2104 498.037 56.5598 221.022 77.8221 -1281.56 ENERGY: 3273900 6404.9378 12409.0830 4980.2965 252.7248 -113423.9929 1019.9771 1.5691 0.0000 35034.2875 -53321.1170 306.9486 -88355.4045 -53136.9053 308.4293 -12265.9322 -214.5744 455003.0209 29.8758 30.8913 SMD 3274000 -20.1789 -6.12871 -25.2036 0 0 -149.964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3274000 -11299.2 15.5517 416.156 15.5517 -12313 108.442 424.098 115.386 -13306.3 GPRESSURE: 3274000 1031.62 119.578 46.5103 -5.56573 371.973 185.456 244.726 -16.0732 -1238.99 PRESSAVG: 3274000 924.058 59.2655 112.83 59.2655 361.629 70.2758 122.437 70.3048 -1324.42 GPRESSAVG: 3274000 932.797 56.4421 101.423 49.956 365.341 80.09 114.768 51.74 -1313.65 TIMING: 3274000 CPU: 76182.3, 0.0233566/step Wall: 76182.3, 0.0233566/step, 17.6861 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3274000 6361.7063 12184.7347 5013.8636 238.3741 -113790.7907 1327.9807 2.4423 0.0000 35369.8932 -53291.7959 309.8890 -88661.6891 -53104.6821 308.8701 -12306.1500 54.8707 453947.5550 -12.9110 -5.1704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3274000 WRITING COORDINATES TO DCD FILE AT STEP 3274000 WRITING COORDINATES TO RESTART FILE AT STEP 3274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3274000 FINISHED WRITING RESTART VELOCITIES SMD 3274100 -20.4084 -6.01558 -25.1168 0 0 -156.065 PRESSURE: 3274100 -11165.5 -41.7312 560.606 -41.7312 -12095.2 -75.0961 554.691 -73.6928 -13226.6 GPRESSURE: 3274100 973.331 124.678 284.372 52.2872 651.403 -197.649 290.993 -198.345 -923.522 PRESSAVG: 3274100 753.639 23.6392 219.628 23.6392 448.338 47.0535 220.058 50.341 -1215.25 GPRESSAVG: 3274100 752.289 30.5833 219.514 31.0541 434.492 36.9368 219.915 51.5716 -1216.64 ENERGY: 3274100 6345.3685 12182.0013 5034.0801 257.4983 -113544.6667 1116.1250 2.6591 0.0000 35246.0060 -53360.9284 308.8036 -88606.9344 -53167.7195 308.9628 -12162.4216 233.7374 454491.0705 -4.4236 -9.9517 SMD 3274200 -20.3252 -6.29421 -25.0698 0 0 -159.401 PRESSURE: 3274200 -11411.6 37.3628 294.307 37.3628 -12717.5 -112.797 297.665 -115.707 -13488.7 GPRESSURE: 3274200 889.197 119.074 215.482 53.6913 54.6547 -300.684 103.412 -172.152 -1206.86 PRESSAVG: 3274200 835.363 31.4186 152.183 31.4186 390.174 63.2592 147.382 60.8051 -1193.96 GPRESSAVG: 3274200 823.439 36.1345 158.481 36.1092 397.81 60.0801 152.79 63.582 -1193.88 ENERGY: 3274200 6469.7099 12128.9164 5023.3820 244.9334 -113341.2890 1051.8829 1.1197 0.0000 35111.7528 -53309.5919 307.6273 -88421.3447 -53125.0679 308.4562 -12539.2781 -87.6683 454971.7447 10.5245 9.1229 SMD 3274300 -20.2621 -6.12246 -25.5889 0 0 -123.402 PRESSURE: 3274300 -11766.9 -481.072 276.674 -481.072 -11818.1 116.93 289.4 122.365 -13437.3 GPRESSURE: 3274300 829.636 -227.336 207.059 -245.743 478.003 3.67132 131.855 -7.67063 -1181.47 PRESSAVG: 3274300 750.302 -41.9992 137.188 -41.9992 469.289 -23.7545 143.569 -24.3474 -1168.84 GPRESSAVG: 3274300 759.911 -46.3697 136.981 -40.9587 464.264 -9.04642 143.03 -30.5498 -1168.76 ENERGY: 3274300 6443.1289 12255.7074 5003.5049 243.9271 -113568.4660 1172.2650 2.4789 0.0000 35228.8540 -53218.5997 308.6533 -88447.4537 -53036.6305 309.1156 -12340.7653 42.0569 455074.0248 16.9181 18.4722 SMD 3274400 -20.5317 -6.34037 -25.8121 0 0 -107.964 PRESSURE: 3274400 -11343.7 -48.7243 649.635 -48.7243 -12050.9 221.837 655.13 219.68 -13530.3 GPRESSURE: 3274400 647.268 82.8007 248.52 -80.1095 257.822 119.913 528.018 116.255 -1328.35 PRESSAVG: 3274400 902.956 6.49276 137.862 6.49276 387.276 23.8979 144.388 25.046 -1261.79 GPRESSAVG: 3274400 901.906 -3.00064 139.973 6.76263 394.304 10.0552 134.576 36.9307 -1269.2 ENERGY: 3274400 6423.8953 12186.9296 5024.7353 244.8463 -113373.6909 1114.4419 2.0783 0.0000 35194.0024 -53182.7618 308.3480 -88376.7642 -52995.1405 308.8748 -12308.2970 -141.0861 455646.2346 9.4816 9.0027 SMD 3274500 -20.6501 -6.27768 -25.5156 0 0 -128.634 PRESSURE: 3274500 -11343.7 256.81 34.4389 256.81 -12393 -1.2684 51.5674 4.25882 -13943.8 GPRESSURE: 3274500 813.742 282.352 29.898 261.548 71.1762 -26.0885 138.14 39.6236 -1612.65 PRESSAVG: 3274500 859.073 -71.3948 167.96 -71.3948 453.685 37.5822 176.579 37.9584 -1363.86 GPRESSAVG: 3274500 860.717 -67.6828 167.886 -80.3229 441.43 52.6983 172.307 31.8771 -1352.45 ENERGY: 3274500 6388.1210 12127.2416 5058.5780 255.9440 -113376.3940 1143.7037 2.6963 0.0000 35256.6657 -53143.4436 308.8970 -88400.1093 -52954.3031 309.2214 -12560.1759 -242.5777 455297.1408 -17.0333 -16.7692 SMD 3274600 -20.3113 -5.92141 -25.3455 0 0 -140.52 PRESSURE: 3274600 -11094 -360.213 703.568 -360.213 -11974.6 -50.9063 713.519 -44.6334 -13107.1 GPRESSURE: 3274600 1004.83 -309.591 369.234 -116.085 295.603 -206.603 451.424 -102.537 -864.584 PRESSAVG: 3274600 930.244 -41.5315 74.106 -41.5315 452.117 -99.8041 86.0294 -93.2829 -1313.62 GPRESSAVG: 3274600 924.371 -46.4426 75.5298 -44.8234 458.552 -103.189 102.607 -84.8222 -1319.7 ENERGY: 3274600 6207.2555 12303.4036 5064.0539 246.5802 -113337.6897 1077.7601 2.2684 0.0000 35325.8992 -53110.4686 309.5036 -88436.3678 -52914.9445 309.1149 -12058.5696 145.2821 455706.9583 22.9151 21.0729 SMD 3274700 -20.5081 -5.93772 -25.0073 0 0 -164.092 PRESSURE: 3274700 -11139.2 -78.5333 513.206 -78.5333 -12406.3 124.372 516.706 123.495 -13457.4 GPRESSURE: 3274700 920.86 -163.19 264.317 -178.088 109.448 -142.871 296.411 156.88 -1322.11 PRESSAVG: 3274700 864.786 -11.6519 186.113 -11.6519 424.517 0.0549654 199.705 0.544835 -1298.06 GPRESSAVG: 3274700 861.329 -13.0235 177.429 -5.36507 424.761 -9.43567 202.336 -8.46525 -1301.15 ENERGY: 3274700 6383.2937 12260.3194 4997.0470 254.3566 -113466.7983 1234.5207 0.6452 0.0000 35159.2707 -53177.3449 308.0437 -88336.6156 -52985.2587 309.0373 -12334.2996 -97.2662 455264.8556 -2.9205 -5.0187 SMD 3274800 -20.2022 -6.18225 -25.1477 0 0 -154.404 PRESSURE: 3274800 -10807.6 88.2499 467.748 88.2499 -12326.1 -100.278 468.941 -103.316 -14061.4 GPRESSURE: 3274800 1018.51 -24.2757 306.528 -50.6653 131.07 -45.3275 263.33 -14.5249 -1734.53 PRESSAVG: 3274800 933.622 -27.8516 256.397 -27.8516 364.465 -16.3846 257.026 -21.4787 -1325.4 GPRESSAVG: 3274800 934.078 -12.4294 255.32 -23.2222 358.54 -7.35182 259.443 -11.0555 -1320.75 ENERGY: 3274800 6464.9058 12115.3487 4986.5783 244.3168 -112946.0536 1008.5327 1.0463 0.0000 35049.8866 -53075.4384 307.0853 -88125.3250 -52885.5299 308.9497 -12398.3606 -194.9824 455868.7382 -9.1057 -9.3784 SMD 3274900 -20.0651 -6.48888 -25.2606 0 0 -146.628 PRESSURE: 3274900 -10898.9 -25.6864 235.414 -25.6864 -11489.4 -60.7339 231.757 -59.54 -13506.2 GPRESSURE: 3274900 1128.61 -2.8618 -47.0078 -135.056 1014.75 22.8473 180.529 -46.1808 -1326.8 PRESSAVG: 3274900 869.192 42.2239 87.6014 42.2239 435.461 -79.9013 88.2552 -77.6673 -1303.68 GPRESSAVG: 3274900 881.174 44.6408 96.291 33.2502 434.325 -73.7272 86.5163 -90.1355 -1301.91 ENERGY: 3274900 6384.5502 12082.8670 5035.2320 250.5593 -113505.9131 1375.8257 0.8307 0.0000 35269.8801 -53106.1680 309.0128 -88376.0481 -52916.8698 308.6746 -11964.8412 272.1860 455540.8149 0.3246 4.5288 SMD 3275000 -20.106 -6.45066 -25.6014 0 0 -123.019 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3275000 -11427 112.508 310.234 112.508 -12192.2 -235.281 312.919 -237.656 -13144.3 GPRESSURE: 3275000 660.308 8.20949 87.1588 155.703 126.876 69.3753 163.591 -183.756 -1192.52 PRESSAVG: 3275000 826.89 42.9508 258.022 42.9508 505.749 -156.982 253.73 -155.902 -1304.5 GPRESSAVG: 3275000 826.58 23.4619 249.246 60.9806 509.273 -161.745 245.849 -158.454 -1306.27 TIMING: 3275000 CPU: 76205.6, 0.0233124/step Wall: 76205.6, 0.0233124/step, 17.6462 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3275000 6508.2283 12151.4446 4989.8813 242.1387 -113515.7878 1208.0561 1.6246 0.0000 35194.8488 -53219.5654 308.3554 -88414.4142 -53042.2368 308.4952 -12254.4843 -135.1105 455463.7512 9.3796 9.8609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3275000 WRITING COORDINATES TO DCD FILE AT STEP 3275000 WRITING COORDINATES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART VELOCITIES SMD 3275100 -19.9902 -6.99785 -25.4951 0 0 -130.474 PRESSURE: 3275100 -11638 82.6684 60.1814 82.6684 -12393.7 -300.49 69.3267 -291.222 -13759.9 GPRESSURE: 3275100 648.827 -51.5954 163.845 71.4853 -79.466 -14.4649 159.157 -45.104 -1762.07 PRESSAVG: 3275100 872.702 31.4736 163.362 31.4736 417.561 -94.7017 168.871 -91.9715 -1277.47 GPRESSAVG: 3275100 868.938 43.4416 170.437 25.4575 425.852 -93.5166 180.841 -89.3766 -1287.5 ENERGY: 3275100 6447.5361 12119.9279 5003.9040 262.8393 -113131.9858 947.6562 0.6082 0.0000 35119.5373 -53229.9769 307.6955 -88349.5142 -53045.5039 309.0425 -12597.1992 -397.5702 456074.3424 4.2639 2.4296 SMD 3275200 -19.9914 -6.7568 -25.4171 0 0 -135.965 PRESSURE: 3275200 -11007.3 -303.292 86.7884 -303.292 -11598.5 -428.227 83.609 -416.305 -12512.8 GPRESSURE: 3275200 1204.14 -240.844 213.245 -142.603 899.145 -84.638 118.087 -33.5821 -754.043 PRESSAVG: 3275200 895.152 35.4996 134.551 35.4996 331.803 -200.705 139.909 -189.524 -1218.55 GPRESSAVG: 3275200 903.454 39.9539 130.726 38.6851 325.605 -200.455 136.959 -190.661 -1215.38 ENERGY: 3275200 6427.2351 12067.5499 5108.6661 258.7365 -113509.1451 1318.5048 0.6628 0.0000 35107.1036 -53220.6863 307.5866 -88327.7899 -53037.4803 308.1118 -11706.2141 449.7469 454159.7530 2.8002 4.5583 SMD 3275300 -20.0896 -6.62691 -25.1284 0 0 -156.09 PRESSURE: 3275300 -11816 42.331 69.9642 42.331 -11594 -255.745 77.6577 -239.651 -13533.5 GPRESSURE: 3275300 299.148 187.156 106.834 233.191 627.191 -199.806 42.3266 109.051 -1519.97 PRESSAVG: 3275300 835.794 20.9836 130.525 20.9836 434.575 -31.787 134.467 -20.71 -1240.4 GPRESSAVG: 3275300 827.114 15.1089 142.251 19.8655 428.712 -29.2339 129.56 -8.21206 -1234.34 ENERGY: 3275300 6487.1526 12137.3634 5041.8677 245.7437 -113152.2953 960.7776 0.8084 0.0000 35030.0346 -53248.5473 306.9114 -88278.5819 -53057.2959 308.4582 -12314.5262 -197.8776 454571.6414 9.9888 7.1629 SMD 3275400 -20.3805 -6.64088 -25.2281 0 0 -149.236 PRESSURE: 3275400 -11862.1 144.924 286.294 144.924 -11927.7 97.788 278.823 114.273 -13090.1 GPRESSURE: 3275400 404.026 78.3181 185.397 41.78 121.988 37.4368 316.698 1.3298 -1125.32 PRESSAVG: 3275400 753.954 105.395 94.9151 105.395 373.201 -138.608 95.8116 -120.297 -1194.3 GPRESSAVG: 3275400 750.486 95.5566 83.0657 106.579 381.648 -148.317 101.132 -129.446 -1193.36 ENERGY: 3275400 6443.1607 12166.9914 5043.9205 251.3047 -113103.8712 860.3345 1.2783 0.0000 35158.2148 -53178.6664 308.0344 -88336.8812 -52989.9653 307.7964 -12293.2861 -199.7700 454594.1303 -22.3813 -20.4080 SMD 3275500 -20.005 -6.65954 -25.3463 0 0 -141.092 PRESSURE: 3275500 -12154.8 48.6607 252.388 48.6607 -12222.7 -342.284 235.71 -319.038 -13983.6 GPRESSURE: 3275500 346.185 64.0082 241.217 13.5908 -3.02148 -434.051 187.125 -306.656 -1741.63 PRESSAVG: 3275500 796.327 70.0559 176.191 70.0559 383.276 -8.21466 162.215 13.31 -1157.39 GPRESSAVG: 3275500 799.945 72.5269 180.076 48.9665 382.378 -9.39686 153.601 22.1692 -1154.14 ENERGY: 3275500 6437.1873 12187.7960 5035.0072 254.8451 -113082.1573 719.9919 2.3173 0.0000 35299.7491 -53145.2635 309.2744 -88445.0126 -52958.6068 308.8146 -12787.0025 -466.1550 453952.2753 7.4053 9.3941 SMD 3275600 -20.0734 -6.78698 -25.2974 0 0 -144.558 PRESSURE: 3275600 -11370.3 385.492 665.97 385.492 -12033.1 -35.5491 652.607 -29.7349 -13269.5 GPRESSURE: 3275600 888.346 571.366 290.195 355.275 383.476 -105.296 431.845 -198.969 -1102.25 PRESSAVG: 3275600 818.097 106.338 228.76 106.338 268.184 -147.25 213.923 -132.495 -991.049 GPRESSAVG: 3275600 821.266 110.17 226.016 111.473 272.317 -148.215 218.925 -127.299 -999.123 ENERGY: 3275600 6450.0532 12214.2436 5088.4619 249.5924 -113122.9664 945.2748 0.8977 0.0000 35033.2903 -53141.1526 306.9399 -88174.4429 -52956.4007 308.5196 -12224.3147 56.5238 454037.9000 31.7440 31.4869 SMD 3275700 -19.9759 -6.84173 -25.1677 0 0 -153.638 PRESSURE: 3275700 -11502.1 273.812 187.938 273.812 -12361.3 -275.185 191.101 -268.809 -12982.5 GPRESSURE: 3275700 740.474 302.416 151.463 264.713 469.732 -247.842 58.546 -350.947 -1135.02 PRESSAVG: 3275700 785.596 134.312 200.705 134.312 262.619 -44.066 197.894 -39.5756 -1108.63 GPRESSAVG: 3275700 777.754 140.079 202.551 140.426 261.756 -38.2421 181.2 -56.1416 -1108.93 ENERGY: 3275700 6375.1443 12137.7856 5065.7101 250.3173 -113168.3429 946.2628 0.9548 0.0000 35262.3659 -53129.8022 308.9469 -88392.1681 -52939.2542 308.7239 -12281.9974 25.0630 455218.3430 -20.1398 -23.1411 SMD 3275800 -19.8339 -6.84596 -25.1838 0 0 -152.588 PRESSURE: 3275800 -11272.8 280.249 283.493 280.249 -11773.6 -159.273 289.012 -150.501 -12686.1 GPRESSURE: 3275800 1167.39 191.042 273.746 128.012 788.996 18.4773 119.134 -127.865 -673.279 PRESSAVG: 3275800 812.569 14.9567 88.7257 14.9567 286.376 -14.4045 95.2123 -4.36478 -1128.91 GPRESSAVG: 3275800 816.603 18.7263 93.2874 10.5298 286.087 -11.0807 109.371 -1.81694 -1121.04 ENERGY: 3275800 6384.1340 12157.5522 5061.3033 241.2790 -113331.2542 1168.5228 1.1453 0.0000 35214.7518 -53102.5659 308.5298 -88317.3176 -52913.3241 308.6843 -11910.8256 427.7032 454142.5768 -9.9898 -6.1181 SMD 3275900 -20.1463 -6.66742 -25.1078 0 0 -157.942 PRESSURE: 3275900 -11756.4 156.644 262.175 156.644 -11665 -48.777 258.01 -41.7243 -12415.9 GPRESSURE: 3275900 669.133 -4.99166 124.124 31.5884 600.29 -164.834 246.709 -15.6188 -595.912 PRESSAVG: 3275900 775.108 30.8037 162.28 30.8037 330.437 -61.3955 162.988 -53.0838 -1067.45 GPRESSAVG: 3275900 780.564 22.6318 168.141 27.2563 316.779 -65.6435 161.444 -59.005 -1075.29 ENERGY: 3275900 6385.4076 12160.3036 5065.8428 248.3328 -113321.9801 1180.8625 0.5046 0.0000 35128.8261 -53151.9002 307.7769 -88280.7262 -52968.1073 307.6087 -11945.7770 224.5033 454065.1679 12.6975 7.3507 SMD 3276000 -20.0781 -6.42072 -25.1454 0 0 -155.395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3276000 -11421.7 434.96 98.7494 434.96 -12154.3 -177.165 102.937 -177.995 -12743.7 GPRESSURE: 3276000 633.389 246.152 86.8215 306.798 70.3407 -33.484 -27.0009 -114.996 -1146.38 PRESSAVG: 3276000 756.242 73.6288 112.096 73.6288 266.796 54.2301 112.863 58.6696 -965.752 GPRESSAVG: 3276000 742.036 72.4108 109.539 85.1664 274.328 45.1106 115.046 69.0318 -962.879 TIMING: 3276000 CPU: 76228.9, 0.0233028/step Wall: 76228.9, 0.0233028/step, 17.6325 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3276000 6490.0453 12191.9134 5042.0961 227.9506 -113435.6210 1165.6847 0.4521 0.0000 35126.2020 -53191.2768 307.7539 -88317.4788 -53006.1860 308.1646 -12106.5970 -147.5504 454704.0952 19.0954 17.8286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3276000 WRITING COORDINATES TO DCD FILE AT STEP 3276000 WRITING COORDINATES TO RESTART FILE AT STEP 3276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3276000 FINISHED WRITING RESTART VELOCITIES SMD 3276100 -19.9881 -6.85274 -25.4514 0 0 -134.202 PRESSURE: 3276100 -11059.5 121.022 396.873 121.022 -12072.4 107.887 402.137 104.416 -13079.3 GPRESSURE: 3276100 1014.96 85.6423 72.39 49.1857 203.711 137.143 181.525 66.239 -1101.16 PRESSAVG: 3276100 725.115 4.57877 149.723 4.57877 303.616 -46.0437 158.47 -49.4859 -1028.75 GPRESSAVG: 3276100 734.597 -2.9367 138.09 4.63493 306.274 -47.5382 153.782 -48.2939 -1022.09 ENERGY: 3276100 6332.2209 12236.4008 5113.4622 263.2352 -113292.8775 1066.1361 0.8001 0.0000 35009.8452 -53270.7769 306.7345 -88280.6222 -53087.3724 307.8320 -12070.3876 39.1692 454200.7518 -0.0065 6.2596 SMD 3276200 -20.1755 -7.19355 -26.2014 0 0 -82.1677 PRESSURE: 3276200 -10987.7 413.048 144.905 413.048 -11983.8 315.569 142.158 314.35 -13023.7 GPRESSURE: 3276200 1194.87 156.048 229.113 252.272 569.417 329.549 131.433 306.335 -880.103 PRESSAVG: 3276200 827.702 -13.0283 60.6902 -13.0283 245.644 59.1551 57.3254 56.6893 -1157.55 GPRESSAVG: 3276200 826.711 -3.98063 67.5555 -18.571 249.192 71.3007 52.8681 53.7083 -1154.82 ENERGY: 3276200 6409.5887 12216.7684 5066.2240 246.5794 -113401.9785 1085.0031 0.5380 0.0000 35165.7103 -53211.5666 308.1001 -88377.2770 -53021.6531 308.1014 -11998.4265 294.7285 454732.7078 -28.0668 -26.3071 LDB: ============= START OF LOAD BALANCING ============== 76278 LDB: ============== END OF LOAD BALANCING =============== 76278 SMD 3276300 -20.0055 -6.79572 -25.8832 0 0 -104.342 PRESSURE: 3276300 -11377.1 483.163 125.968 483.163 -11882 52.356 121.018 47.985 -13881.6 GPRESSURE: 3276300 836.646 316.328 -1.48173 338.49 573.919 -82.8856 57.5577 -40.3335 -1405.1 PRESSAVG: 3276300 800.002 17.5108 109.986 17.5108 500.693 109.432 106.936 108.051 -1180.92 GPRESSAVG: 3276300 797.625 16.7308 107.428 21.4455 497.216 106.814 117.188 109.622 -1183.51 ENERGY: 3276300 6362.0137 12133.0547 5043.1211 244.8276 -113756.0252 1369.2333 1.5556 0.0000 35439.0795 -53163.1397 310.4952 -88602.2192 -52976.6215 308.6111 -12380.2454 1.8228 454806.9148 39.9232 37.1104 LDB: ============= START OF LOAD BALANCING ============== 76280.3 LDB: TIME 76280.3 LOAD: AVG 1.5339 MAX 1.58386 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24978 LDB: TIME 76280.3 LOAD: AVG 1.5339 MAX 1.58386 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24978 LDB: ============== END OF LOAD BALANCING =============== 76280.3 SMD 3276400 -20.1312 -6.85127 -25.1738 0 0 -153.7 PRESSURE: 3276400 -10919.9 57.1571 393.409 57.1571 -11727.2 198.157 398.097 193.955 -13304.4 GPRESSURE: 3276400 1164.04 -47.2477 101.192 -37.2479 572 197.858 64.5124 -65.0026 -1195.64 PRESSAVG: 3276400 772.931 80.977 131.236 80.977 369.922 111.45 133.259 106.458 -1176.49 GPRESSAVG: 3276400 773.183 80.5362 133.792 78.819 371.063 105.998 124.507 96.0342 -1180.43 ENERGY: 3276400 6383.5824 12341.9229 5021.3738 237.4201 -113689.8988 1263.4929 0.6767 0.0000 35266.4300 -53174.9999 308.9825 -88441.4299 -52988.4459 309.1328 -11983.8423 180.1335 454018.6619 -11.2107 -12.0613 SMD 3276500 -20.5668 -6.74833 -25.21 0 0 -151.257 PRESSURE: 3276500 -10923.4 -870.639 128.402 -870.639 -12643.8 13.7132 126.302 8.92589 -13410 GPRESSURE: 3276500 1053.43 -534.726 163.518 -570.234 -138.91 40.4793 -52.3015 12.2984 -1333.1 PRESSAVG: 3276500 899.786 -20.5833 69.3424 -20.5833 390.867 53.9013 70.2308 49.4857 -1130.9 GPRESSAVG: 3276500 900.772 -16.7006 71.8604 -14.7403 390.913 59.1799 78.9421 59.5135 -1133.93 ENERGY: 3276500 6445.0973 12127.2065 5071.6079 246.9231 -113541.7285 1345.1759 1.0611 0.0000 35137.2419 -53167.4148 307.8507 -88304.6567 -52978.8700 308.2441 -12325.7412 -139.5261 455128.9487 53.2511 52.5847 SMD 3276600 -20.2709 -6.65902 -25.4207 0 0 -136.683 PRESSURE: 3276600 -11727.9 -257.462 -152.834 -257.462 -11975.1 -160.953 -169.039 -167.037 -13734.7 GPRESSURE: 3276600 559.284 -45.5233 -6.11847 -180.749 98.2735 16.2209 9.21134 21.8376 -1638.41 PRESSAVG: 3276600 769.76 -108.825 42.3127 -108.825 347.926 -13.2805 38.2655 -20.8708 -1217.67 GPRESSAVG: 3276600 772.731 -114.842 47.1652 -108.651 340.721 -3.68337 29.6009 -26.2498 -1221.19 ENERGY: 3276600 6391.8784 12198.8934 5073.1848 241.6269 -113578.7931 1435.8234 1.2577 0.0000 35156.2424 -53079.8862 308.0171 -88236.1285 -52896.4426 308.4388 -12479.2309 -326.9525 457119.0347 -33.3290 -35.9123 SMD 3276700 -19.7652 -6.74383 -25.7932 0 0 -110.873 PRESSURE: 3276700 -11192.8 -279.747 181.915 -279.747 -11493.2 -155.313 175.927 -161.157 -13076.4 GPRESSURE: 3276700 750.894 -71.237 89.24 -193.383 667.953 14.3426 79.8479 3.82114 -1137.16 PRESSAVG: 3276700 779.801 -21.6173 63.0189 -21.6173 422.779 53.5451 50.819 47.0489 -1246.41 GPRESSAVG: 3276700 772.587 -19.0071 58.4581 -29.1179 428.682 52.4419 57.6346 53.6543 -1242.95 ENERGY: 3276700 6302.7475 12167.1408 5023.7481 239.7631 -113288.8373 1308.4986 0.6659 0.0000 35108.4599 -53137.8134 307.5985 -88246.2733 -52951.9003 308.2222 -11920.7968 93.8957 457030.0632 -14.6112 -13.8940 SMD 3276800 -20.2357 -6.71531 -25.6015 0 0 -124.262 PRESSURE: 3276800 -11910.9 -282.812 122.337 -282.812 -12003.6 -55.6795 114.196 -58.1465 -13337.6 GPRESSURE: 3276800 451.895 -161.993 270.452 -19.4637 161.936 146.448 140.743 220.432 -1292.12 PRESSAVG: 3276800 829.629 -109.613 165.075 -109.613 346.296 33.1483 157.749 27.0651 -1234.17 GPRESSAVG: 3276800 830.834 -101.888 167.434 -113.088 335.608 33.5042 152.905 26.5499 -1220.7 ENERGY: 3276800 6421.7472 12138.1784 5047.7124 261.0057 -113659.1368 1357.1369 1.7042 0.0000 35228.5831 -53203.0687 308.6509 -88431.6519 -53017.8719 307.9479 -12417.3759 -226.0964 455765.3642 -19.4136 -18.0856 SMD 3276900 -19.9422 -6.35702 -24.8094 0 0 -179.37 PRESSURE: 3276900 -11391.9 -63.4427 202.036 -63.4427 -11823.5 -239.265 200.803 -250.375 -13803.1 GPRESSURE: 3276900 701.882 -61.4635 185.285 66.0528 375.089 96.0299 327.347 135.973 -1516.58 PRESSAVG: 3276900 829.974 -99.953 131.972 -99.953 432.635 31.5823 127.483 22.9992 -1182.5 GPRESSAVG: 3276900 826.86 -111.73 126.575 -92.6102 442.519 13.3168 142.374 21.9139 -1193.33 ENERGY: 3276900 6305.5126 12183.4401 5037.0027 255.8550 -113479.9692 1283.9857 1.2094 0.0000 35275.9653 -53136.9985 309.0661 -88412.9638 -52949.2013 308.5273 -12339.5066 -146.5380 456158.3022 26.7030 25.3501 SMD 3277000 -19.7292 -6.04187 -24.893 0 0 -173.63 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3277000 -10780.2 -152.181 295.863 -152.181 -11508.6 -244.356 302.729 -241.792 -13379.6 GPRESSURE: 3277000 1108.07 -43.8237 155.967 33.776 1006.78 -22.9736 223.744 -64.2899 -989.464 PRESSAVG: 3277000 868.524 -120.511 81.3962 -120.511 518.422 27.3014 80.8682 24.5916 -1393.06 GPRESSAVG: 3277000 874.946 -114.993 74.15 -126.718 514.758 30.248 67.2027 27.9772 -1393.68 TIMING: 3277000 CPU: 76252.2, 0.0233473/step Wall: 76252.2, 0.0233473/step, 17.6596 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3277000 6297.3059 12282.1429 4997.0517 253.8870 -113499.5452 1337.0781 0.5757 0.0000 35295.8427 -53035.6614 309.2402 -88331.5041 -52849.5701 309.2883 -11889.4652 375.1307 457016.3533 -2.0389 -1.3264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3277000 WRITING COORDINATES TO DCD FILE AT STEP 3277000 WRITING COORDINATES TO RESTART FILE AT STEP 3277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3277000 FINISHED WRITING RESTART VELOCITIES SMD 3277100 -20.0896 -6.27717 -25.3073 0 0 -144.909 PRESSURE: 3277100 -11604.8 -237.256 90.6872 -237.256 -12452.9 -24.2858 89.7375 -30.7258 -14032.2 GPRESSURE: 3277100 258.715 -152.258 17.96 -169.719 71.6618 -83.142 -125.215 -171.056 -1807.71 PRESSAVG: 3277100 929.212 -31.8559 103.601 -31.8559 390.495 -55.062 105.243 -53.2765 -1474.43 GPRESSAVG: 3277100 921.384 -35.7512 109.597 -30.7898 389.393 -52.7505 105.175 -56.8445 -1461.36 ENERGY: 3277100 6493.8606 12166.3175 5066.9556 262.5689 -113158.3562 984.3895 0.5492 0.0000 35234.5040 -52949.2108 308.7028 -88183.7148 -52762.3590 309.2138 -12696.6200 -492.4439 456840.2780 -51.5732 -50.1953 SMD 3277200 -20.428 -6.74763 -25.6297 0 0 -122.582 PRESSURE: 3277200 -11551.5 18.8175 256.091 18.8175 -11162.6 273.401 256.793 267.218 -14052.7 GPRESSURE: 3277200 463.883 124.009 150.497 115.372 966.317 319.08 272.203 355.132 -1532.15 PRESSAVG: 3277200 796.318 -54.4871 173.327 -54.4871 499.97 6.02504 170.83 0.197848 -1273.28 GPRESSAVG: 3277200 805.222 -41.1733 178.53 -59.3923 499.179 5.72151 175.14 -2.02385 -1290.6 ENERGY: 3277200 6483.6462 12233.0213 5046.9394 255.1752 -113285.5878 1123.7502 1.1783 0.0000 35142.2552 -52999.6220 307.8946 -88141.8772 -52821.1295 308.4350 -12255.5851 -33.9822 456718.5255 7.6705 4.5992 SMD 3277300 -20.1489 -7.1236 -25.7178 0 0 -116.528 PRESSURE: 3277300 -10852.8 -344.01 390.814 -344.01 -11689.3 -34.495 391.11 -40.1977 -13122.8 GPRESSURE: 3277300 998.124 -140.102 89.0836 -317.326 584.248 -41.9552 52.1991 201.142 -741.333 PRESSAVG: 3277300 779.142 -14.3522 179.057 -14.3522 484.342 54.7811 182.547 46.9233 -1241.05 GPRESSAVG: 3277300 779.212 -19.6019 174.064 -1.16525 477.576 69.3203 184.834 52.0142 -1232.26 ENERGY: 3277300 6302.3168 12366.6645 5004.1387 267.8569 -113421.0509 1383.9711 0.8596 0.0000 35040.7401 -53054.5031 307.0052 -88095.2433 -52864.3162 308.7566 -11888.2882 280.3466 455407.6374 7.4783 8.1765 SMD 3277400 -20.1477 -7.298 -25.4683 0 0 -133.937 PRESSURE: 3277400 -11355.1 -70.0342 142.088 -70.0342 -11809.3 164.856 165.186 151.476 -13465.9 GPRESSURE: 3277400 694.023 49.3689 31.4973 -103 546.771 47.682 89.1959 -10.6991 -1214.84 PRESSAVG: 3277400 750.432 -111.307 59.5065 -111.307 414.424 -37.0879 73.933 -47.5388 -1368.82 GPRESSAVG: 3277400 756.175 -125.315 59.2716 -119.93 420.899 -45.6725 64.1679 -51.315 -1377.27 ENERGY: 3277400 6308.1155 12258.5244 4983.0552 254.2953 -113328.4267 1139.5242 1.6902 0.0000 35252.4434 -53130.7786 308.8600 -88383.2220 -52942.1456 307.9361 -12210.0918 8.6507 456080.5079 -67.9882 -66.7309 SMD 3277500 -20.3978 -7.358 -25.8517 0 0 -107.364 PRESSURE: 3277500 -11935 -69.751 106.308 -69.751 -11602.5 205.68 116.087 194.706 -13199.8 GPRESSURE: 3277500 274.757 56.5547 104.804 72.989 600.111 -85.8198 235.677 222.62 -1107.46 PRESSAVG: 3277500 862.335 19.6738 111.521 19.6738 476.817 -8.68176 128.226 -18.3378 -1216.25 GPRESSAVG: 3277500 853.15 28.8892 111.962 18.8341 476.167 -19.2289 134.633 -6.4028 -1219.08 ENERGY: 3277500 6286.9338 12141.3133 5056.7693 237.7401 -113287.5738 1192.6822 1.0931 0.0000 35325.1409 -53045.9012 309.4969 -88371.0421 -52856.3085 309.2305 -12245.7841 -77.5298 456719.1509 40.9690 36.7450 SMD 3277600 -20.5775 -7.1698 -25.3504 0 0 -142.263 PRESSURE: 3277600 -11104.6 -297.277 393.063 -297.277 -11748.9 318.537 405.359 309.905 -13908.4 GPRESSURE: 3277600 1052.33 -292.609 221.602 35.4896 403.757 356.893 328.355 236.489 -1480.31 PRESSAVG: 3277600 759.421 10.9599 126.233 10.9599 541.085 10.1796 137.649 1.03587 -1325.59 GPRESSAVG: 3277600 760.735 7.97385 123.639 18.0586 537.045 15.9121 138.888 -4.55183 -1320.48 ENERGY: 3277600 6355.1843 12205.0867 5006.3978 256.0935 -113667.8406 1472.4192 1.4809 0.0000 35241.9729 -53129.2053 308.7682 -88371.1782 -52936.5682 308.2494 -12253.9317 -8.0740 457573.5769 -8.3601 -7.5674 SMD 3277700 -20.6054 -6.83499 -24.9914 0 0 -167.277 PRESSURE: 3277700 -11029.8 -35.8755 334.99 -35.8755 -11579.2 -340.383 361.071 -352.517 -13401.4 GPRESSURE: 3277700 1094.07 -92.4238 46.5202 71.8896 306.53 -117.665 33.5466 -116.726 -1364.41 PRESSAVG: 3277700 856.304 62.4841 48.1936 62.4841 395.744 23.5823 69.4994 16.3578 -1244.02 GPRESSAVG: 3277700 856.437 65.8607 48.637 60.266 402.136 33.0407 74.2662 14.1551 -1244.37 ENERGY: 3277700 6347.5162 12186.6642 5056.7984 250.5425 -113431.9736 1265.9824 2.1248 0.0000 35142.0055 -53180.3395 307.8924 -88322.3450 -52991.7307 308.3282 -12003.4476 12.0635 456884.7834 2.6741 4.7330 SMD 3277800 -20.7429 -6.66427 -25.087 0 0 -160.708 PRESSURE: 3277800 -11393.6 63.8266 -47.5218 63.8266 -12172.7 -228.796 -16.4242 -241.095 -14111.4 GPRESSURE: 3277800 481.852 274.436 -108.86 133.149 -8.57288 -40.7868 -95.4149 -221.376 -1590.45 PRESSAVG: 3277800 844.64 -15.0328 14.0998 -15.0328 359.025 2.29209 42.5975 -8.48083 -1283.89 GPRESSAVG: 3277800 847.588 -17.7802 24.8152 -21.1657 357.221 0.96247 34.872 -17.3218 -1287.92 ENERGY: 3277800 6487.3434 12128.3967 5017.1478 238.4203 -113334.7182 1133.2483 2.7397 0.0000 35160.9452 -53166.4767 308.0583 -88327.4219 -52980.2335 308.1334 -12559.1975 -372.3916 456839.3997 -26.7412 -27.7029 SMD 3277900 -20.3727 -6.55481 -25.0234 0 0 -165.196 PRESSURE: 3277900 -11567.3 71.467 241.348 71.467 -11685.1 -640.711 263.992 -647.901 -12832.6 GPRESSURE: 3277900 900.143 208.295 33.8792 106.869 451.3 -272.397 151.257 -304.154 -744.528 PRESSAVG: 3277900 759.226 53.1881 72.2661 53.1881 405.01 -67.841 94.536 -77.0239 -1211.1 GPRESSAVG: 3277900 758.839 52.5232 72.906 54.2221 410.935 -73.6646 93.7593 -75.7514 -1207.08 ENERGY: 3277900 6439.4976 12340.4623 5022.3089 244.0668 -113213.6632 1095.9526 1.6365 0.0000 34922.4539 -53147.2846 305.9688 -88069.7385 -52976.9126 307.8090 -12028.3154 202.3047 456114.8573 -15.6206 -12.4347 SMD 3278000 -20.3095 -6.48592 -25.4499 0 0 -135.627 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3278000 -11455.5 -259.054 -30.3908 -259.054 -11686.3 -123.314 -16.3869 -135.968 -13814.4 GPRESSURE: 3278000 861.1 -81.8828 -98.6041 -313.372 471.672 119.794 71.53 150.805 -1467.72 PRESSAVG: 3278000 807.779 19.1782 109.722 19.1782 465.41 59.8995 124.823 53.0775 -1278.84 GPRESSAVG: 3278000 799.693 22.3388 106.298 21.9845 463.879 60.7301 127.217 51.7478 -1273.31 TIMING: 3278000 CPU: 76275.6, 0.0233309/step Wall: 76275.6, 0.0233309/step, 17.6407 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3278000 6403.2852 12280.3913 5070.9722 252.5302 -113219.9462 995.6100 1.7187 0.0000 35100.2157 -53115.2229 307.5263 -88215.4386 -52931.8464 307.5271 -12318.7300 -44.9816 457082.5636 -1.8840 -3.2446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3278000 WRITING COORDINATES TO DCD FILE AT STEP 3278000 WRITING COORDINATES TO RESTART FILE AT STEP 3278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3278000 FINISHED WRITING RESTART VELOCITIES SMD 3278100 -20.7086 -6.81518 -25.0393 0 0 -164.225 PRESSURE: 3278100 -11502.2 -209.228 212.322 -209.228 -12052.8 -280.494 218.291 -283.331 -12978.9 GPRESSURE: 3278100 947.027 48.1441 160.007 -66.5614 282.773 -126.252 126.393 -55.1606 -867.612 PRESSAVG: 3278100 839.75 -29.5147 100.673 -29.5147 451.173 -20.5742 112.669 -31.1291 -1290.49 GPRESSAVG: 3278100 845.742 -33.1392 92.178 -16.5312 442.105 -23.2534 108.881 -26.4125 -1292.02 ENERGY: 3278100 6406.5891 12328.2072 5031.6163 253.2888 -113635.8139 1332.4121 0.3291 0.0000 35241.2510 -53042.1204 308.7619 -88283.3713 -52861.2070 309.1722 -12177.9730 120.7292 455865.8194 0.1440 -1.3926 SMD 3278200 -20.6129 -6.63627 -25.7262 0 0 -116.571 PRESSURE: 3278200 -11544.8 47.8066 59.2836 47.8066 -11462.5 333.087 71.6661 326.833 -13350.2 GPRESSURE: 3278200 657.606 145.748 237.924 -11.4412 658.744 74.3267 -39.5476 63.2432 -1339.63 PRESSAVG: 3278200 860.149 15.6639 67.5646 15.6639 538.657 -15.5973 79.2209 -24.5864 -1397.75 GPRESSAVG: 3278200 851.959 20.5053 65.0836 3.47526 550.877 -11.0749 82.8048 -32.9941 -1393.94 ENERGY: 3278200 6390.8842 12259.8595 5064.4661 240.2803 -113262.3912 1122.3917 0.5842 0.0000 35236.2389 -52947.6863 308.7180 -88183.9252 -52755.8856 309.5532 -12119.1694 -7.7612 456291.7500 0.3505 2.9642 SMD 3278300 -20.3534 -7.17954 -25.9946 0 0 -97.9921 PRESSURE: 3278300 -11213.1 -110.909 175.842 -110.909 -11829.1 34.7792 190.307 28.614 -13545.6 GPRESSURE: 3278300 845.67 -51.2576 226.288 -97.7456 308.081 66.9925 236.834 202.019 -1308.18 PRESSAVG: 3278300 779.831 -29.042 76.4655 -29.042 586.627 -40.6973 90.863 -45.1877 -1415.26 GPRESSAVG: 3278300 785.725 -31.5761 80.2526 -30.7177 583.678 -36.7142 76.2721 -39.2207 -1418.81 ENERGY: 3278300 6396.3512 12332.9722 5038.8412 260.5334 -113403.1120 1248.9867 1.3004 0.0000 35186.6365 -52937.4905 308.2834 -88124.1269 -52749.8206 308.5182 -12195.9222 -51.4751 457236.1547 -16.2687 -16.4706 SMD 3278400 -20.4895 -6.97785 -26.0812 0 0 -92.048 PRESSURE: 3278400 -11923.5 -236.736 -272.62 -236.736 -12219.4 -105.724 -258.786 -107.636 -14210.9 GPRESSURE: 3278400 467.125 -318.199 -199.28 -205.733 88.7591 38.1483 34.5172 -68.1893 -1709.63 PRESSAVG: 3278400 769.685 -15.7312 -9.74305 -15.7312 383.428 -27.4985 4.51891 -29.6787 -1198.28 GPRESSAVG: 3278400 768.542 -17.6621 -12.2627 -11.9301 376.879 -35.1433 17.5553 -28.9386 -1190.73 ENERGY: 3278400 6359.0777 12258.8145 5015.5148 264.9090 -113245.7590 1048.4040 0.9676 0.0000 35420.5445 -52877.5269 310.3328 -88298.0714 -52688.1522 309.5943 -12784.6028 -384.5806 457620.2245 -15.0553 -15.1033 SMD 3278500 -20.3317 -6.93284 -26.2973 0 0 -77.0982 PRESSURE: 3278500 -11443.3 102.474 -10.7645 102.474 -11855.7 -209.917 -0.768863 -205.417 -12983.8 GPRESSURE: 3278500 844.79 219.874 95.4758 71.1285 256.327 -304.53 9.48611 -202.718 -1081.05 PRESSAVG: 3278500 882.675 20.0426 -1.85802 20.0426 357.898 -162.083 7.31485 -163.141 -1216.26 GPRESSAVG: 3278500 883.538 23.3514 1.68138 16.7699 362.957 -156.689 -0.0857793 -165.033 -1226.18 ENERGY: 3278500 6426.3647 12368.8438 5108.1645 268.5131 -113345.5766 1204.2104 1.4544 0.0000 35076.8419 -52891.1838 307.3215 -87968.0257 -52709.4918 308.9512 -12094.2673 6.6893 457407.6304 8.1052 6.7721 SMD 3278600 -20.2428 -6.86736 -25.9851 0 0 -98.8643 PRESSURE: 3278600 -11495.8 298.75 272.09 298.75 -12170 -2.54117 276.626 7.26251 -13138.9 GPRESSURE: 3278600 653.287 -34.0248 254.132 42.1564 -99.6367 13.0912 74.9922 -82.8937 -1096.24 PRESSAVG: 3278600 801.527 34.8922 -30.3582 34.8922 383.935 -41.3115 -23.7604 -35.3832 -1200.75 GPRESSAVG: 3278600 795.293 40.1612 -29.8339 33.0026 376.299 -46.6229 -19.508 -29.631 -1207.45 ENERGY: 3278600 6416.2980 12349.0509 5062.5841 240.5607 -113370.6369 1150.8073 1.5420 0.0000 35322.2342 -52827.5599 309.4714 -88149.7940 -52631.4183 309.7855 -12268.2574 -180.8626 458306.5028 -5.0950 -11.9534 SMD 3278700 -20.4531 -6.98781 -25.8476 0 0 -108.486 PRESSURE: 3278700 -11140.8 459.305 168.944 459.305 -11562.4 34.7025 175.107 46.6626 -13545.7 GPRESSURE: 3278700 1009.26 -72.6233 379.888 135.936 590.051 -62.8096 139.671 10.7017 -1124.5 PRESSAVG: 3278700 809.188 47.4875 97.9092 47.4875 430.553 78.7795 104.024 90.6269 -1282.99 GPRESSAVG: 3278700 818.806 39.7138 97.0848 43.2908 435.689 78.1376 101.197 94.4964 -1274.23 ENERGY: 3278700 6460.9032 12315.7640 5031.2859 252.1798 -113822.2894 1547.9260 1.1014 0.0000 35386.1246 -52827.0045 310.0312 -88213.1291 -52638.7938 309.5790 -12082.9484 158.2717 457508.8424 -14.4158 -6.5767 SMD 3278800 -20.0834 -6.16369 -25.3567 0 0 -142.658 PRESSURE: 3278800 -11288.9 341.555 66.7783 341.555 -11595.4 110.247 82.6907 112.902 -13960.3 GPRESSURE: 3278800 523.833 302.731 164.129 87.2637 210.166 61.8576 133.307 5.80786 -1807.91 PRESSAVG: 3278800 813.102 56.374 -18.6868 56.374 516.545 61.139 -6.05442 69.4726 -1312.45 GPRESSAVG: 3278800 808.266 52.1601 -15.3577 64.7679 516.378 52.4349 -1.90527 64.3077 -1312.45 ENERGY: 3278800 6419.3821 12254.3261 5083.0891 255.9994 -113598.6551 1312.7443 1.0424 0.0000 35476.7901 -52795.2817 310.8256 -88272.0718 -52599.3285 310.4351 -12281.5231 -357.9716 458610.8744 5.7329 4.0638 SMD 3278900 -20.1705 -6.11271 -24.2628 0 0 -218.734 PRESSURE: 3278900 -10741.7 112.04 -232.792 112.04 -11405.3 175.508 -218.724 168.541 -12733.5 GPRESSURE: 3278900 1205.72 201.613 -167.428 194.367 634.755 102.438 -95.059 -144.032 -732.39 PRESSAVG: 3278900 758.091 29.29 -45.8239 29.29 399.372 -55.7979 -32.447 -61.1159 -1252.38 GPRESSAVG: 3278900 757.961 41.0853 -42.2847 33.721 400.289 -50.2341 -29.3943 -67.8588 -1260.73 ENERGY: 3278900 6358.0794 12315.0320 5068.1688 250.7239 -113595.1218 1589.4973 0.4761 0.0000 35209.2560 -52803.8882 308.4816 -88013.1443 -52620.9224 309.7455 -11626.8256 369.3617 458413.9668 -31.6374 -34.1596 SMD 3279000 -20.077 -6.07683 -24.8184 0 0 -180.199 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3279000 -11454.8 -259.038 -351.144 -259.038 -11413.8 59.8204 -332.508 64.2163 -13340 GPRESSURE: 3279000 596.292 -128.003 -224.589 46.7761 612.276 -45.4559 -146.527 -133.971 -1221.92 PRESSAVG: 3279000 748.729 -30.8515 -47.3299 -30.8515 432.942 50.2316 -31.1054 49.7797 -1258.6 GPRESSAVG: 3279000 752.404 -25.3952 -53.3424 -31.5817 444.481 49.9027 -38.1998 69.0099 -1245.59 TIMING: 3279000 CPU: 76298.8, 0.0232548/step Wall: 76298.8, 0.0232548/step, 17.5767 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3279000 6368.9122 12319.6762 5069.5564 233.5165 -113492.6901 1501.1222 0.7893 0.0000 35268.9546 -52730.1628 309.0046 -87999.1173 -52553.5050 309.3447 -12069.5338 -4.4501 457355.0583 -25.6436 -16.2366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3279000 WRITING COORDINATES TO DCD FILE AT STEP 3279000 WRITING COORDINATES TO RESTART FILE AT STEP 3279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3279000 FINISHED WRITING RESTART VELOCITIES SMD 3279100 -19.9293 -6.479 -25.6845 0 0 -120.095 PRESSURE: 3279100 -11507 -232.457 109.331 -232.457 -11574.5 482.522 130.904 484.235 -12950 GPRESSURE: 3279100 664.802 -260.731 164.136 -221.628 799.453 365.527 65.6904 278.967 -915.206 PRESSAVG: 3279100 790.282 -15.4369 -29.9403 -15.4369 435.426 74.9246 -6.77338 79.7117 -1170.39 GPRESSAVG: 3279100 789.953 -19.7241 -21.2671 -20.1686 433.937 79.9293 -9.42561 69.2441 -1177.85 ENERGY: 3279100 6391.9534 12270.0163 5072.9633 256.2524 -113466.4602 1373.6901 1.2846 0.0000 35370.6959 -52729.6041 309.8960 -88100.3000 -52539.2677 309.6385 -12010.4754 183.0164 456422.2946 18.4390 15.3480 SMD 3279200 -19.9008 -6.54884 -25.5691 0 0 -128.184 PRESSURE: 3279200 -11583.6 -179.607 -526.3 -179.607 -11979.8 405.136 -501.653 401.394 -13227.9 GPRESSURE: 3279200 739.05 -62.8473 -555.874 -108.27 385.223 402.348 -476.121 452.56 -1141.33 PRESSAVG: 3279200 825.576 -3.75221 -28.4426 -3.75221 419.361 78.0511 -7.78405 77.9052 -1166.96 GPRESSAVG: 3279200 825.069 -8.01102 -29.0545 -7.83362 417.276 85.282 -8.24096 70.195 -1164.84 ENERGY: 3279200 6501.8158 12286.9991 5096.7827 244.4040 -113395.0222 1420.1666 0.8566 0.0000 35083.8096 -52760.1879 307.3825 -87843.9974 -52579.0262 309.6811 -12263.7819 -5.6847 456715.3743 25.9910 25.8363 SMD 3279300 -20.0375 -6.32735 -25.4707 0 0 -135.086 PRESSURE: 3279300 -11499.3 -159.045 -54.6711 -159.045 -11717.6 -121.356 -36.9595 -122.578 -13656.9 GPRESSURE: 3279300 736.748 -51.3009 -93.0434 -102.863 641.905 41.213 -108.977 98.0285 -1428.57 PRESSAVG: 3279300 676.001 -8.84239 18.3243 -8.84239 460.249 68.8424 38.7219 68.5965 -1169.8 GPRESSAVG: 3279300 671.735 -11.2057 19.2429 -0.444742 452.986 60.1371 51.5054 76.4228 -1162.63 ENERGY: 3279300 6371.6565 12266.3385 5076.9537 259.2518 -113465.8950 1232.2847 0.9553 0.0000 35434.3710 -52824.0836 310.4539 -88258.4546 -52637.7906 309.7537 -12291.2862 -16.6395 457202.2507 -11.1850 -12.6360 SMD 3279400 -20.2631 -6.26928 -25.2231 0 0 -152.362 PRESSURE: 3279400 -11330.2 -192.319 -60.7736 -192.319 -11606 -553.605 -36.4229 -560.754 -13945.1 GPRESSURE: 3279400 837.356 5.02842 -46.9105 -95.3005 523.837 -464.194 21.3769 -357.651 -1237.23 PRESSAVG: 3279400 758.828 -53.801 48.3392 -53.801 549.551 -20.2094 67.8393 -23.4301 -1246.34 GPRESSAVG: 3279400 761.661 -47.5251 50.4366 -51.8891 545.308 -18.9347 58.3864 -29.7597 -1248.24 ENERGY: 3279400 6356.1632 12367.6323 5083.3410 252.6252 -113567.1861 1316.5443 2.3709 0.0000 35439.7707 -52748.7384 310.5012 -88188.5091 -52557.4808 310.5768 -12293.7613 41.3210 456851.2878 20.6797 19.5761 SMD 3279500 -20.1419 -6.51202 -24.6677 0 0 -191.018 PRESSURE: 3279500 -11170.8 -23.3445 -328.012 -23.3445 -11129.6 -133.745 -297.946 -139.599 -13742.4 GPRESSURE: 3279500 755.83 75.839 -180.667 110.88 661.694 140.273 -239.024 -37.4414 -1574.5 PRESSAVG: 3279500 833.715 118.742 -26.1764 118.742 462.743 -57.0847 2.40631 -63.4115 -1339.06 GPRESSAVG: 3279500 833.275 118.599 -31.0945 109.312 465.052 -61.1575 6.57409 -57.7817 -1340.58 ENERGY: 3279500 6361.9078 12320.3870 5070.7995 250.9210 -113539.6760 1397.9066 1.8403 0.0000 35383.7270 -52752.1867 310.0102 -88135.9137 -52565.4390 309.7991 -12014.2854 -52.3255 456734.2751 -14.2001 -14.0840 SMD 3279600 -20.3514 -6.54649 -25.0085 0 0 -167.41 PRESSURE: 3279600 -11467.2 102.694 -598.154 102.694 -11682.4 27.3545 -570.796 16.4695 -13551.5 GPRESSURE: 3279600 532.595 321.379 -337.231 12.299 366.069 302.043 -408.194 152.846 -1233.49 PRESSAVG: 3279600 889.119 71.0803 -43.6631 71.0803 542.079 -10.6167 -13.3967 -22.0738 -1315.69 GPRESSAVG: 3279600 888.692 69.8802 -45.0334 58.218 553.98 -5.48338 -9.38567 -12.9476 -1314.25 ENERGY: 3279600 6360.4329 12253.0031 5098.8097 236.6059 -113558.7810 1440.1636 1.1050 0.0000 35242.8785 -52925.7823 308.7762 -88168.6608 -52742.5141 309.6714 -12233.7005 -111.6103 457230.3025 38.5020 42.8061 SMD 3279700 -20.226 -6.67546 -25.5687 0 0 -128.558 PRESSURE: 3279700 -11370.5 320.314 -58.8809 320.314 -11458 93.432 -28.2802 92.5982 -14126.3 GPRESSURE: 3279700 756.12 194.803 -21.3364 247.749 599.988 183.111 -57.6928 72.6081 -1735.73 PRESSAVG: 3279700 796.055 61.1205 37.8589 61.1205 586.406 -75.7267 69.2491 -82.0108 -1390.4 GPRESSAVG: 3279700 801.924 48.1359 36.5458 77.0953 573.541 -79.9955 57.6361 -94.7863 -1393.27 ENERGY: 3279700 6440.2890 12415.8432 5068.9796 252.8317 -113654.6549 1403.1385 1.0631 0.0000 35131.6935 -52940.8163 307.8020 -88072.5098 -52752.1808 309.2462 -12318.2774 -126.5417 456337.0944 -2.6458 -5.9362 SMD 3279800 -20.104 -6.82294 -25.3971 0 0 -140.552 PRESSURE: 3279800 -11245.7 -20.3137 -64.7056 -20.3137 -11399.8 -354.39 -46.3042 -369.182 -13647.6 GPRESSURE: 3279800 952.688 30.6276 -50.5613 20.1005 743.381 -216.392 -132.021 19.3528 -1186.45 PRESSAVG: 3279800 838.715 52.4526 -84.9673 52.4526 602.68 42.7259 -64.1482 33.11 -1475.03 GPRESSAVG: 3279800 829.308 62.1529 -81.2358 52.4004 608.194 38.2293 -53.28 34.6497 -1478.98 ENERGY: 3279800 6319.4931 12247.6737 5009.0820 253.5183 -113574.1595 1459.3611 0.9904 0.0000 35296.6311 -52987.4098 309.2471 -88284.0409 -52801.7749 308.7653 -12097.7020 169.8730 456740.8704 -11.2107 -13.8271 SMD 3279900 -20.1285 -6.48546 -25.0681 0 0 -163.479 PRESSURE: 3279900 -11382.7 -34.7671 3.28419 -34.7671 -12108.7 -236.36 19.3134 -252.696 -13738.3 GPRESSURE: 3279900 804.246 -138.034 13.6642 -97.447 180.611 10.7645 -17.5982 59.324 -1336.89 PRESSAVG: 3279900 904.693 -6.58027 -27.2978 -6.58027 406.46 -162.885 -12.6422 -176.054 -1203.13 GPRESSAVG: 3279900 908.683 -4.28861 -24.225 0.457835 402.302 -157.461 -11.6585 -175.095 -1210.82 ENERGY: 3279900 6397.8003 12229.6021 5108.4126 234.2903 -113498.8620 1359.2074 1.0396 0.0000 35221.3867 -52947.1230 308.5879 -88168.5097 -52762.4895 308.6339 -12409.8732 -117.3441 457476.0913 36.0078 33.3893 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3280000 -20.0627 -6.2376 -24.9232 0 0 -173.611 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3280000 -11314.7 -123.21 -172.536 -123.21 -12004.7 -449.116 -152.795 -466.601 -13414.5 GPRESSURE: 3280000 701.428 -4.01064 -286.046 101.667 219.052 -208.907 34.8871 -252.321 -1189.77 PRESSAVG: 3280000 986.556 -104.798 -30.8155 -104.798 397.782 -29.4889 -14.9133 -47.9091 -1319.11 GPRESSAVG: 3280000 977.801 -103.355 -32.9871 -104.726 390.646 -32.6547 -22.5959 -47.5236 -1304.39 TIMING: 3280000 CPU: 76322.1, 0.0233149/step Wall: 76322.1, 0.0233149/step, 17.6157 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280000 6441.6244 12278.0415 5046.4205 264.1982 -113725.6677 1418.2194 1.7192 0.0000 35368.0171 -52907.4274 309.8726 -88275.4446 -52720.3449 310.1420 -12244.5941 -89.7645 457235.2688 21.7437 21.3509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3280000 WRITING COORDINATES TO DCD FILE AT STEP 3280000 WRITING COORDINATES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART VELOCITIES SMD 3280100 -20.2802 -6.64281 -25.1137 0 0 -160.451 PRESSURE: 3280100 -11336.1 -385.757 217.538 -385.757 -11123.1 -248.273 230.765 -252.795 -13498.8 GPRESSURE: 3280100 667.974 -193.233 139.52 -97.1171 861.015 33.6807 -84.3311 -117.057 -1308.77 PRESSAVG: 3280100 822.045 -36.452 -63.9345 -36.452 404.897 -23.197 -47.5809 -30.9695 -1234.44 GPRESSAVG: 3280100 833.761 -40.0383 -69.2808 -36.0791 404.667 -20.4508 -40.4884 -34.7704 -1231.27 ENERGY: 3280100 6437.6308 12118.0943 5062.3328 241.1431 -113572.3471 1326.9127 0.4590 0.0000 35402.4876 -52983.2869 310.1746 -88385.7745 -52792.1931 310.2388 -11986.0055 73.4069 456461.7429 -2.5008 2.3845 SMD 3280200 -19.906 -7.08176 -25.5165 0 0 -132.528 PRESSURE: 3280200 -10838.7 -456.777 -89.2481 -456.777 -11390.9 -207 -86.4853 -205.907 -13113.1 GPRESSURE: 3280200 1020.44 -159.766 -51.086 -8.66358 599.808 -1.28463 -253.182 -128.905 -1125.64 PRESSAVG: 3280200 817.06 -81.1992 1.6622 -81.1992 437.197 -16.9593 9.00166 -20.2205 -1279.07 GPRESSAVG: 3280200 812.812 -71.4038 8.41391 -82.3659 447.59 -24.8234 4.59626 -14.1981 -1291.34 ENERGY: 3280200 6410.4378 12313.9863 5002.7773 228.0219 -113321.6662 1143.4973 0.2203 0.0000 35287.3183 -52935.4070 309.1655 -88222.7252 -52749.3306 309.0775 -11780.9264 164.8695 456921.2501 -8.2711 -10.3116 LDB: ============= START OF LOAD BALANCING ============== 76371.3 LDB: ============== END OF LOAD BALANCING =============== 76371.3 SMD 3280300 -20.001 -7.29251 -25.7862 0 0 -113.86 PRESSURE: 3280300 -11334.8 -508.944 31.0039 -508.944 -11956 -158.125 39.6002 -154.049 -13272 GPRESSURE: 3280300 921.32 -302.477 177.352 -241.199 252.872 -187.754 110.266 -117.028 -1128.14 PRESSAVG: 3280300 872.906 -65.525 51.0564 -65.525 430.266 -99.9854 52.0408 -96.7335 -1298.01 GPRESSAVG: 3280300 874.924 -76.3214 48.9011 -59.1857 436.62 -96.0247 57.1173 -97.3242 -1287.79 ENERGY: 3280300 6394.1531 12217.3820 5084.1796 255.8620 -113641.9619 1332.7806 0.2019 0.0000 35427.4683 -52929.9344 310.3934 -88357.4027 -52743.6184 309.6443 -12187.6238 15.3491 456181.2164 1.7212 7.9183 LDB: ============= START OF LOAD BALANCING ============== 76373.6 LDB: TIME 76373.6 LOAD: AVG 1.52947 MAX 1.57726 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2479 LDB: TIME 76373.6 LOAD: AVG 1.52947 MAX 1.57726 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2479 LDB: ============== END OF LOAD BALANCING =============== 76373.6 SMD 3280400 -20.0038 -7.24514 -25.5687 0 0 -129.042 PRESSURE: 3280400 -11797.6 -142.516 52.3305 -142.516 -11932.5 58.4257 64.0442 62.7161 -13113.6 GPRESSURE: 3280400 360.698 -101.652 129.956 -50.705 141.878 104.801 91.7896 63.9728 -1256.8 PRESSAVG: 3280400 764.856 10.5691 118.703 10.5691 388.385 -80.3635 128.031 -75.8039 -1140.14 GPRESSAVG: 3280400 763.341 16.0144 112.28 2.6182 383.522 -76.4385 117.139 -82.7366 -1143.2 ENERGY: 3280400 6419.7206 12259.3061 5109.0434 251.4151 -113179.3434 961.3785 0.3194 0.0000 35193.8988 -52984.2615 308.3471 -88178.1603 -52805.4186 309.6567 -12281.2143 -251.4071 456655.0218 4.3681 1.2221 SMD 3280500 -19.633 -6.88105 -25.3058 0 0 -147.38 PRESSURE: 3280500 -11710.3 -165.146 111.906 -165.146 -11565.7 5.30504 134.642 6.83007 -13351.5 GPRESSURE: 3280500 801.091 -116.086 129.675 5.66715 877.078 -75.6221 209.193 26.0739 -1023.99 PRESSAVG: 3280500 653.038 -74.5469 64.3752 -74.5469 484.091 -43.7106 78.1439 -42.1111 -1201.98 GPRESSAVG: 3280500 654.558 -85.2406 61.3626 -74.3384 475.724 -41.139 93.8911 -40.9711 -1196.64 ENERGY: 3280500 6430.3104 12282.3056 5047.9034 247.9686 -113670.4770 1314.1695 0.5150 0.0000 35405.0935 -52942.2110 310.1974 -88347.3045 -52757.7746 309.9607 -12209.1712 218.0605 455549.2961 -21.6183 -22.1211 SMD 3280600 -20.2103 -6.90702 -25.1305 0 0 -159.628 PRESSURE: 3280600 -11705.2 -165.733 -20.0309 -165.733 -11931.5 377.616 5.14779 365.164 -13444.6 GPRESSURE: 3280600 554.876 -140.88 71.2678 -280.057 215.314 389.33 -160.996 214.34 -1218.04 PRESSAVG: 3280600 626.044 -129.965 46.2181 -129.965 466.729 -26.5245 70.6659 -29.0409 -1078.24 GPRESSAVG: 3280600 622.308 -124.742 46.117 -134.245 468.525 -30.2014 67.6558 -30.7553 -1079.99 ENERGY: 3280600 6346.0592 12210.8964 5063.9561 236.9207 -112985.0067 854.5736 1.0401 0.0000 35239.2115 -53032.3491 308.7441 -88271.5606 -52843.4261 308.6694 -12360.4367 -149.2835 457098.7402 4.8456 3.6128 SMD 3280700 -20.4268 -6.98598 -24.6187 0 0 -195.26 PRESSURE: 3280700 -11558.4 108.096 53.4242 108.096 -11085 69.0842 71.5848 54.0261 -13118.1 GPRESSURE: 3280700 837.925 182.582 22.3942 -8.91661 901.71 15.3383 -5.54683 -6.25292 -942.51 PRESSAVG: 3280700 658.56 -69.5804 -0.977688 -69.5804 502.617 -19.2205 19.8153 -34.9048 -1128.08 GPRESSAVG: 3280700 661.044 -79.6781 -3.96903 -63.7411 495.855 -22.0218 20.8649 -27.7684 -1124.35 ENERGY: 3280700 6378.1358 12169.3574 5019.8417 241.2683 -113528.8674 1365.8428 1.0697 0.0000 35288.6594 -53064.6924 309.1773 -88353.3519 -52884.0051 308.3410 -11920.5236 265.7083 455611.5489 11.0336 10.8487 SMD 3280800 -20.189 -6.79234 -25.1812 0 0 -156.245 PRESSURE: 3280800 -11920.7 109.975 22.7155 109.975 -11949.9 26.5562 46.4427 10.6985 -13470.2 GPRESSURE: 3280800 199.793 -54.995 42.3395 97.7239 240.679 -98.7881 53.616 -73.3276 -1481.23 PRESSAVG: 3280800 695.198 -90.4104 -3.04256 -90.4104 411.219 27.6359 15.4374 12.0099 -1240.13 GPRESSAVG: 3280800 699.557 -76.8933 6.43715 -87.8788 415.726 37.7705 13.5202 -0.575581 -1251.51 ENERGY: 3280800 6352.8696 12274.6131 5142.1487 247.5163 -113215.9162 1033.7596 1.1327 0.0000 35142.4085 -53021.4677 307.8959 -88163.8761 -52837.8088 308.5885 -12446.9422 -346.9194 456334.9382 -44.5721 -45.4076 SMD 3280900 -20.3911 -6.69207 -25.0171 0 0 -167.713 PRESSURE: 3280900 -11337.1 248.929 -0.0999906 248.929 -11730.7 115.324 20.7907 105.78 -12929.9 GPRESSURE: 3280900 590.092 49.4915 103.75 36.5176 433.581 70.1831 -87.8553 165.983 -884.288 PRESSAVG: 3280900 603.196 22.294 -15.6995 22.294 386.539 -56.8884 6.53614 -70.6637 -1102.62 GPRESSAVG: 3280900 598.27 21.6471 -20.3016 21.879 393.109 -62.4947 5.67383 -62.5791 -1093.32 ENERGY: 3280900 6296.1782 12268.8706 5138.0667 249.4869 -113374.6024 1181.8514 0.5401 0.0000 35178.9661 -53060.6424 308.2162 -88239.6085 -52863.0206 308.4984 -11999.2475 46.4615 456056.6254 -37.6283 -33.9798 SMD 3281000 -20.5175 -6.67268 -24.6573 0 0 -192.785 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3281000 -11832.3 195.935 -233.53 195.935 -11869.1 1.62573 -198.147 -1.39187 -13801.4 GPRESSURE: 3281000 581.305 65.8999 -67.2101 242.97 -14.0023 -245.812 -76.3192 -46.9968 -1647.57 PRESSAVG: 3281000 857.713 -28.7494 -39.3102 -28.7494 351.614 129.16 -10.4383 119.203 -1134.71 GPRESSAVG: 3281000 865.759 -36.0423 -33.3004 -37.8875 348.883 138.219 -11.073 124.989 -1140.04 TIMING: 3281000 CPU: 76345.6, 0.0234217/step Wall: 76345.6, 0.0234217/step, 17.6899 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3281000 6281.2288 12226.0724 5079.9847 242.2593 -113379.3510 1115.0974 1.2712 0.0000 35192.7141 -53240.7231 308.3367 -88433.4372 -53048.8029 308.4464 -12500.9410 -360.0905 456119.6464 24.8718 24.8658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3281000 WRITING COORDINATES TO DCD FILE AT STEP 3281000 WRITING COORDINATES TO RESTART FILE AT STEP 3281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3281000 FINISHED WRITING RESTART VELOCITIES SMD 3281100 -20.8723 -6.78909 -24.7839 0 0 -184.057 PRESSURE: 3281100 -11300.5 -68.7808 -54.7525 -68.7808 -12120 119.643 -26.3064 122.925 -13938 GPRESSURE: 3281100 1002.19 17.2157 26.0236 -123.174 321.799 256.018 -75.7629 297.884 -1498.6 PRESSAVG: 3281100 832.06 -59.6631 144.052 -59.6631 327.647 173.092 175.415 175.065 -1144.67 GPRESSAVG: 3281100 832.485 -65.9366 138.605 -53.3081 326.337 163.157 166.597 155.281 -1146.81 ENERGY: 3281100 6402.6193 12216.8075 5070.1751 245.5649 -113456.9588 1183.6223 0.8749 0.0000 35034.3676 -53302.9272 306.9493 -88337.2947 -53120.3014 308.0779 -12452.8316 -58.2065 456738.7675 5.0110 4.0031 SMD 3281200 -20.4751 -7.0863 -24.6578 0 0 -192.889 PRESSURE: 3281200 -11804.4 328.554 -5.2932 328.554 -11850.1 -111.25 6.24514 -107.298 -13450.8 GPRESSURE: 3281200 720.736 292.587 174.965 366.665 263.49 123.141 54.795 105.009 -1197.35 PRESSAVG: 3281200 693.723 29.1432 -6.75374 29.1432 429.671 16.3871 12.1169 20.2695 -1130.85 GPRESSAVG: 3281200 687.394 36.2913 -5.327 26.6883 423.646 15.7204 13.3155 38.2187 -1125.1 ENERGY: 3281200 6350.3086 12233.4937 5057.2194 254.5415 -113524.9517 1134.2582 0.6240 0.0000 35150.4234 -53344.0828 307.9661 -88494.5062 -53157.6512 308.0175 -12368.4474 -71.0425 456378.9611 -2.4844 -4.6876 SMD 3281300 -20.3498 -6.93494 -24.8313 0 0 -180.905 PRESSURE: 3281300 -11774.7 508.084 290.675 508.084 -11224.7 374.451 298.763 386.273 -13089.2 GPRESSURE: 3281300 461.807 313.913 248.331 266.781 497.342 204.666 103.4 292.045 -1127.9 PRESSAVG: 3281300 621.157 -30.4252 46.3934 -30.4252 514.728 144.941 53.7395 151.611 -1100.57 GPRESSAVG: 3281300 619.87 -30.058 41.1916 -35.9384 520.318 148.226 61.3076 153.609 -1114.82 ENERGY: 3281300 6328.5258 12332.0204 5072.3560 249.9152 -113383.9632 1104.7511 0.6435 0.0000 34944.5855 -53351.1657 306.1627 -88295.7512 -53160.9319 307.7683 -12029.5333 -56.2502 456694.1986 11.7716 8.4576 SMD 3281400 -20.2007 -6.76286 -24.969 0 0 -171.404 PRESSURE: 3281400 -11769.2 -158.542 392.504 -158.542 -11252.8 215.151 398.245 222.31 -13035.9 GPRESSURE: 3281400 762.209 -20.8389 246.145 -57.7413 661.057 298.984 182.343 210.771 -771.355 PRESSAVG: 3281400 675.492 14.6164 108.262 14.6164 470.436 41.2313 114.568 53.7674 -1165.09 GPRESSAVG: 3281400 678.158 7.8863 124.281 17.7331 470.437 36.8762 102.336 46.4355 -1154.14 ENERGY: 3281400 6312.0590 12200.3473 5028.0361 247.1685 -113698.2581 1412.8600 0.3260 0.0000 35144.3567 -53353.1045 307.9130 -88497.4612 -53160.7147 306.9172 -12019.2820 217.3037 456308.5600 -6.3888 -1.8474 SMD 3281500 -20.4804 -6.72157 -24.7675 0 0 -185.477 PRESSURE: 3281500 -11424.5 -354.785 7.37664 -354.785 -11214.7 -63.3747 8.48244 -55.4483 -12945.6 GPRESSURE: 3281500 841.362 -105.511 105.801 -269.17 583.966 -168.978 28.9047 -69.4046 -976.963 PRESSAVG: 3281500 704.02 -90.0031 -9.45001 -90.0031 361.188 23.3798 -5.68917 30.6209 -1124.12 GPRESSAVG: 3281500 707.329 -83.2268 -22.0315 -93.6235 361.867 28.2434 9.75269 28.5786 -1130.89 ENERGY: 3281500 6339.4036 12234.0947 5050.7859 224.4794 -113409.3861 1027.6302 0.3259 0.0000 35324.5391 -53208.1272 309.4916 -88532.6663 -53017.6772 308.5858 -11861.5897 149.4552 455658.0182 -19.6364 -20.5656 SMD 3281600 -20.6523 -7.04866 -25.0484 0 0 -166.03 PRESSURE: 3281600 -11327.7 -137.103 103.17 -137.103 -11031.5 232.074 122.086 245.665 -12952.8 GPRESSURE: 3281600 775.364 52.5864 227.184 -39.4713 766.864 235.329 208.388 117.453 -856.618 PRESSAVG: 3281600 662.896 65.9036 126.61 65.9036 533.842 151.76 138.839 164.564 -1197.25 GPRESSAVG: 3281600 662.533 67.6611 133.601 83.1591 538.907 145.947 122.595 165.825 -1192.75 ENERGY: 3281600 6376.5547 12187.5241 5035.1833 244.3620 -113625.3351 1323.3955 0.7730 0.0000 35229.9661 -53227.5763 308.6631 -88457.5424 -53049.0217 308.3485 -11770.6550 228.5368 455403.9139 -0.1719 2.8963 SMD 3281700 -20.6286 -6.99531 -25.2481 0 0 -152.224 PRESSURE: 3281700 -11634.1 197.467 45.5485 197.467 -12009.8 55.5092 49.8141 72.616 -13289.6 GPRESSURE: 3281700 742.063 -13.865 11.3243 164.647 427.934 104.314 -32.9468 160.326 -1030.21 PRESSAVG: 3281700 541.093 -1.07173 -10.8004 -1.07173 468.692 73.8253 2.2507 89.1058 -1058.1 GPRESSAVG: 3281700 553.389 1.05034 -20.22 -8.54285 467.758 75.7616 12.4178 94.2442 -1056.61 ENERGY: 3281700 6428.9426 12228.2456 5087.2866 223.6360 -113449.7547 1135.8359 0.7234 0.0000 35088.1319 -53256.9528 307.4204 -88345.0847 -53071.7912 308.2032 -12311.1707 46.5952 455956.7567 -16.1037 -11.8200 SMD 3281800 -20.5807 -7.36757 -25.1231 0 0 -160.974 PRESSURE: 3281800 -11664 -77.138 21.5101 -77.138 -11943.1 -109.922 22.5933 -94.1535 -13070.2 GPRESSURE: 3281800 641.364 -188.73 5.48711 -247.029 293.378 5.78171 -36.5279 -66.0967 -1112.25 PRESSAVG: 3281800 628.622 44.3275 7.20684 44.3275 544.536 6.17299 6.60703 22.6225 -1104.18 GPRESSAVG: 3281800 616.235 36.9949 0.696847 32.0544 543.515 9.62051 11.5022 17.0587 -1110.74 ENERGY: 3281800 6401.8183 12319.4939 5019.2940 239.7403 -113467.2910 1172.4657 0.8448 0.0000 35102.8996 -53210.7344 307.5498 -88313.6339 -53022.2497 308.1080 -12225.7788 -59.1682 456331.5237 22.9911 16.3369 SMD 3281900 -20.4004 -7.3732 -25.4586 0 0 -137.735 PRESSURE: 3281900 -12147.1 -83.4046 -105.918 -83.4046 -11713.6 -118.788 -112.856 -106.792 -14121.6 GPRESSURE: 3281900 454.464 102.052 74.0188 47.8016 518.064 39.131 -53.8774 131.173 -1537.09 PRESSAVG: 3281900 597.114 -12.4687 46.2013 -12.4687 518.638 20.949 47.1533 33.6262 -1137.59 GPRESSAVG: 3281900 591.909 -16.4453 53.1493 0.274726 521.025 16.7105 44.9618 33.707 -1142.74 ENERGY: 3281900 6447.6192 12224.2199 5090.7265 246.9786 -113677.6032 1257.7801 1.5546 0.0000 35197.1429 -53211.5814 308.3755 -88408.7243 -53034.9585 308.6189 -12660.7539 -188.1879 455236.1470 -7.2785 -9.9363 SMD 3282000 -20.6094 -7.32584 -25.0764 0 0 -164.361 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3282000 -11671.3 -155.886 31.8426 -155.886 -11834.9 161.906 51.8537 173.098 -13780.7 GPRESSURE: 3282000 777.855 -20.5613 -50.4835 -101.323 469.944 253.324 -22.5755 146.626 -1332.44 PRESSAVG: 3282000 763.524 -132.522 -57.4772 -132.522 436.716 102.618 -53.8262 115.106 -1151.5 GPRESSAVG: 3282000 764.179 -116.396 -44.5142 -128.888 427.256 109.579 -62.7433 113.659 -1140.76 TIMING: 3282000 CPU: 76369, 0.0234436/step Wall: 76369, 0.0234436/step, 17.6999 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3282000 6463.7071 12285.0637 4961.8985 240.7347 -113608.3982 1278.7803 1.1801 0.0000 35186.6979 -53190.3359 308.2840 -88377.0338 -53005.6408 309.2357 -12429.0063 -28.2140 456559.5697 16.2475 16.8917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3282000 WRITING COORDINATES TO DCD FILE AT STEP 3282000 WRITING COORDINATES TO RESTART FILE AT STEP 3282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3282000 FINISHED WRITING RESTART VELOCITIES SMD 3282100 -20.5116 -6.81209 -24.9898 0 0 -170.443 PRESSURE: 3282100 -11032.6 -300.706 400.341 -300.706 -11514.5 563.325 418.104 564.891 -12979.1 GPRESSURE: 3282100 764.322 -183.074 245.482 -142.285 487.188 388.814 196.958 327.128 -975.02 PRESSAVG: 3282100 776.73 -136.776 84.2687 -136.776 426.313 -26.1327 103.417 -20.5672 -1203.77 GPRESSAVG: 3282100 775.584 -136.932 71.7929 -137.417 424.503 -27.5091 107.754 -22.7513 -1206.75 ENERGY: 3282100 6394.4209 12229.6422 5023.1202 250.9994 -113473.5478 1279.8812 0.8263 0.0000 35122.7079 -53171.9497 307.7233 -88294.6576 -52985.4693 308.9451 -11842.0801 92.1632 457660.2731 -0.2421 -2.2197 SMD 3282200 -20.1563 -6.1572 -24.6862 0 0 -191.612 PRESSURE: 3282200 -11329.8 -603.84 52.0296 -603.84 -11696.6 -212.249 70.4716 -208.082 -13179.4 GPRESSURE: 3282200 500.86 -343.329 -25.2356 -469.15 284.992 -146.856 77.1745 -241.754 -1138.59 PRESSAVG: 3282200 679.648 -54.7561 -37.2249 -54.7561 459.766 25.3073 -20.9648 29.764 -1157.98 GPRESSAVG: 3282200 685.124 -60.9132 -37.2563 -49.9078 463.52 10.9595 -24.8739 33.3767 -1161.49 ENERGY: 3282200 6411.0925 12257.4006 4992.1310 246.1092 -113168.7653 1003.8290 0.4899 0.0000 35019.8263 -53237.8867 306.8219 -88257.7130 -53053.7945 307.6912 -12068.6067 -117.5802 457490.8022 -6.1884 -4.2833 SMD 3282300 -19.9618 -6.17052 -24.452 0 0 -207.954 PRESSURE: 3282300 -11848 -147.029 -151.329 -147.029 -11661.1 -149.345 -132.972 -144.473 -13154.3 GPRESSURE: 3282300 462.096 69.7456 -190.788 78.6149 437.316 -48.8414 25.2806 84.4789 -1139.32 PRESSAVG: 3282300 674.111 -85.7266 -150.136 -85.7266 472.875 -33.2935 -132.332 -29.6231 -1063.75 GPRESSAVG: 3282300 672.173 -89.6766 -144.603 -102.157 488.214 -23.2493 -130.282 -27.6727 -1070.62 ENERGY: 3282300 6382.8865 12265.3567 4979.7023 248.2575 -113369.4883 1158.5260 0.6739 0.0000 35143.3965 -53190.6889 307.9046 -88334.0853 -53003.2828 308.3066 -12221.1600 -79.9704 457735.6317 27.7456 29.9230 SMD 3282400 -20.4505 -6.32551 -24.8493 0 0 -180.414 PRESSURE: 3282400 -12000.2 131.165 48.3449 131.165 -12116.9 169.027 70.1611 164.091 -13160.2 GPRESSURE: 3282400 534.586 171.647 45.7087 259.778 277.295 -51.58 -100.347 89.5712 -944.154 PRESSAVG: 3282400 672.315 25.5268 -72.905 25.5268 483.991 -126.17 -51.4388 -125.207 -1107.16 GPRESSAVG: 3282400 674.099 21.7736 -75.2603 44.8053 469.244 -132.017 -42.0179 -127.846 -1098.51 ENERGY: 3282400 6307.1239 12248.9638 5030.0468 273.4582 -113613.0537 1292.2067 1.4316 0.0000 35228.9964 -53230.8264 308.6546 -88459.8228 -53042.7105 308.3627 -12425.7438 -44.0910 456403.1714 16.3836 14.9431 SMD 3282500 -20.411 -6.52526 -24.6673 0 0 -193.134 PRESSURE: 3282500 -11573.6 -338.921 -264.056 -338.921 -11314.3 3.51184 -233.497 3.69471 -12549.8 GPRESSURE: 3282500 837.406 -246.05 -64.4813 -226.641 1034.08 -80.8801 -107.507 -64.9554 -399.853 PRESSAVG: 3282500 737.364 -38.6586 -109.387 -38.6586 494.396 -55.1714 -78.4757 -55.3554 -1142.65 GPRESSAVG: 3282500 728.964 -42.2099 -99.7607 -31.8192 489.706 -40.2853 -83.7509 -56.5639 -1144.18 ENERGY: 3282500 6362.6220 12226.4728 5071.2063 235.0715 -113398.3760 1354.1278 1.3695 0.0000 34940.4418 -53207.0644 306.1264 -88147.5062 -53021.5974 308.2466 -11812.5721 490.5430 456313.7349 29.7038 24.8295 SMD 3282600 -20.7434 -6.54727 -24.6214 0 0 -196.391 PRESSURE: 3282600 -11749.9 -60.5044 -142.297 -60.5044 -12062.8 -164.556 -101.745 -174.015 -13741.2 GPRESSURE: 3282600 259.998 -41.1438 -61.2989 -83.3698 199.269 -77.7242 57.7506 -181.654 -1601.92 PRESSAVG: 3282600 747.445 -124.558 -193.8 -124.558 372.128 53.6821 -156.996 50.1055 -1168.16 GPRESSAVG: 3282600 743.349 -108.684 -195.439 -150.182 385.947 45.1666 -163.199 56.3165 -1168.2 ENERGY: 3282600 6412.6879 12145.2790 5043.6514 252.5006 -113237.4462 1156.3029 1.7275 0.0000 35035.2693 -53190.0275 306.9572 -88225.2968 -53003.1443 307.8075 -12517.9827 -380.8855 457557.7708 -16.1965 -12.9669 SMD 3282700 -20.5503 -6.75074 -24.6284 0 0 -195.973 PRESSURE: 3282700 -11485.2 -18.507 -135.676 -18.507 -11782 -82.4717 -98.0656 -89.605 -13406.2 GPRESSURE: 3282700 750.025 -71.9271 -123.355 122.075 390.128 -178.306 56.5816 -79.907 -1525.31 PRESSAVG: 3282700 828.446 -82.8167 -141.115 -82.8167 504.273 -40.7237 -104.512 -46.6064 -1244.68 GPRESSAVG: 3282700 833.87 -85.4565 -152.453 -75.3357 503.438 -46.9358 -101.785 -32.5419 -1249.24 ENERGY: 3282700 6332.9373 12255.7349 4997.2226 259.0006 -113376.7006 1317.5272 1.7297 0.0000 35083.1866 -53129.3618 307.3771 -88212.5484 -52941.5311 307.4645 -12224.4596 -128.3838 457212.1629 29.3466 29.3554 SMD 3282800 -20.2389 -6.46495 -24.7685 0 0 -186.308 PRESSURE: 3282800 -11622.2 309.932 -326.119 309.932 -11614.3 -284.271 -285.2 -297.373 -13313.1 GPRESSURE: 3282800 417.717 207.988 -116.813 255.341 233.774 -251.209 -22.0387 -226.482 -1455.84 PRESSAVG: 3282800 823.572 -40.5889 -79.9214 -40.5889 487.845 -100.614 -42.038 -110.714 -1289.92 GPRESSAVG: 3282800 812.627 -49.3017 -75.9983 -43.5264 486.764 -86.7852 -42.995 -131.559 -1280.46 ENERGY: 3282800 6373.4853 12204.8448 5009.2390 243.6383 -113256.3577 1195.4247 2.2505 0.0000 35157.4443 -53070.0307 308.0277 -88227.4750 -52883.4375 308.2153 -12183.1832 -268.1160 457206.2606 7.1657 6.3090 SMD 3282900 -20.0535 -6.32064 -25.1229 0 0 -161.754 PRESSURE: 3282900 -11336.1 88.0751 399.024 88.0751 -11331 -315.897 433.743 -321.593 -13052 GPRESSURE: 3282900 770.188 267.366 352.464 151.072 545.968 -82.9154 327.147 -161.796 -1236.5 PRESSAVG: 3282900 650.561 -3.48047 1.7824 -3.48047 494.597 66.3703 40.1441 57.5161 -1209.71 GPRESSAVG: 3282900 669.691 2.86688 7.00021 -0.655037 484.811 61.6038 38.801 64.4166 -1209.84 ENERGY: 3282900 6363.2275 12138.6115 4990.0693 229.9538 -113339.6958 1348.9302 1.7152 0.0000 35114.3209 -53152.8674 307.6498 -88267.1882 -52971.8272 308.5613 -11906.3431 26.5512 456230.6726 -21.5178 -18.4457 SMD 3283000 -20.0515 -6.32731 -25.2205 0 0 -155.044 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3283000 -11875.3 266.587 377.134 266.587 -11429 -252.701 396.977 -261.035 -13173 GPRESSURE: 3283000 512.493 188.68 393.826 313.759 934.568 -121.57 -35.9812 -224.913 -1060.43 PRESSAVG: 3283000 738.295 29.5404 68.8392 29.5404 516.563 -59.8787 97.1093 -67.9617 -1218.68 GPRESSAVG: 3283000 741.92 27.9938 70.5998 32.181 525.44 -53.9904 89.7164 -74.2418 -1219.39 TIMING: 3283000 CPU: 76392.4, 0.0233842/step Wall: 76392.4, 0.0233842/step, 17.6486 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3283000 6408.0139 12055.9909 5040.3029 244.0340 -113308.3237 1366.4172 1.3141 0.0000 34965.9158 -53226.3350 306.3496 -88192.2508 -53034.4771 308.0829 -12159.1012 128.8777 456557.0897 12.0584 15.9887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3283000 WRITING COORDINATES TO DCD FILE AT STEP 3283000 WRITING COORDINATES TO RESTART FILE AT STEP 3283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3283000 FINISHED WRITING RESTART VELOCITIES SMD 3283100 -20.1874 -6.85139 -25.3872 0 0 -143.529 PRESSURE: 3283100 -11650.4 -91.9054 315.078 -91.9054 -12040.3 -197.854 337.101 -204.442 -13345.7 GPRESSURE: 3283100 433.468 20.473 409.795 -36.173 442.572 -220.494 236.066 -140.939 -1110.01 PRESSAVG: 3283100 767.733 96.383 37.2065 96.383 444.47 -42.9212 52.9237 -50.7783 -1221.67 GPRESSAVG: 3283100 755.346 95.3804 31.2382 91.8153 451.049 -47.0524 50.0918 -52.4652 -1222.1 ENERGY: 3283100 6447.7793 12160.3558 5014.2256 240.6979 -113287.5552 1149.3808 2.0480 0.0000 35141.3008 -53131.7670 307.8862 -88273.0678 -52947.3010 307.7011 -12345.4484 -77.9906 456411.9996 -3.1562 -5.2349 SMD 3283200 -20.5726 -7.3931 -25.6648 0 0 -124.315 PRESSURE: 3283200 -10811.5 90.2086 327.536 90.2086 -11138.7 -458.663 347.458 -466.236 -13255 GPRESSURE: 3283200 1467.92 207.006 246.459 81.5467 1000.63 -204.088 332.319 -419.53 -889.416 PRESSAVG: 3283200 826.17 106.437 47.1669 106.437 434.212 -99.4066 65.5264 -106.078 -1271.69 GPRESSAVG: 3283200 829.189 101.114 50.3413 111.156 428.691 -102.457 72.5599 -99.1488 -1277.26 ENERGY: 3283200 6488.9660 12178.7319 5024.3394 254.9075 -113523.5356 1411.6062 1.8342 0.0000 35070.1165 -53093.0340 307.2625 -88163.1505 -52916.3765 308.1156 -11735.0530 526.3788 456533.9932 -3.7676 -6.4597 SMD 3283300 -20.8031 -7.28041 -25.2337 0 0 -154.335 PRESSURE: 3283300 -11743.5 183.858 61.2777 183.858 -11873.5 74.9118 78.316 71.2351 -13519.6 GPRESSURE: 3283300 783.72 89.5418 279.911 53.1162 543.845 -72.6109 61.7529 -36.453 -1237.3 PRESSAVG: 3283300 825.242 57.2678 126.311 57.2678 496.451 -86.6647 146.552 -94.7977 -1263.87 GPRESSAVG: 3283300 829.488 58.7345 134.45 49.3371 490.842 -87.608 147.269 -96.0275 -1254.77 ENERGY: 3283300 6446.9155 12273.9771 5012.4992 257.6823 -113317.6820 1265.6031 1.2082 0.0000 34983.8258 -53075.9709 306.5065 -88059.7967 -52892.4722 308.2453 -12378.8707 30.0872 457203.9374 19.2747 21.8514 SMD 3283400 -20.5581 -7.5536 -25.4606 0 0 -138.636 PRESSURE: 3283400 -11849.1 -7.79572 -118.983 -7.79572 -11701.2 -316.66 -101.899 -319.705 -13419.6 GPRESSURE: 3283400 549.139 35.271 17.5998 114.036 317.372 -193.685 -18.2755 -200.859 -1312.96 PRESSAVG: 3283400 716.342 30.9671 159.056 30.9671 397.24 -66.6132 173.137 -68.675 -1181.86 GPRESSAVG: 3283400 708.429 31.9886 156.617 46.805 399.638 -61.542 178.339 -64.8009 -1190.74 ENERGY: 3283400 6409.9334 12214.8080 5005.0648 247.7139 -113401.7663 1278.5235 1.1095 0.0000 35160.6323 -53083.9809 308.0556 -88244.6132 -52896.4090 308.8129 -12323.2874 -148.8165 457109.7452 -22.7593 -27.5565 SMD 3283500 -20.3506 -7.6322 -25.8532 0 0 -111.43 PRESSURE: 3283500 -11429.9 -196.516 269.446 -196.516 -11735.5 111.291 291.742 106.908 -13234.9 GPRESSURE: 3283500 792.989 -84.7744 160.079 43.555 429.321 227.056 279.367 281.247 -1057.57 PRESSAVG: 3283500 882.498 -1.35119 32.1423 -1.35119 373.568 26.887 55.0536 21.3554 -1178.79 GPRESSAVG: 3283500 884.575 -6.16481 26.6331 -8.90554 370.437 27.644 53.6069 13.0145 -1178.1 ENERGY: 3283500 6335.4211 12284.6958 4966.1458 253.2049 -113571.2809 1326.4552 1.3602 0.0000 35346.8936 -53057.1043 309.6875 -88403.9979 -52872.3928 308.6819 -12133.4354 54.9122 457498.7897 25.7588 25.6382 SMD 3283600 -20.2975 -7.48958 -26.1159 0 0 -93.2484 PRESSURE: 3283600 -11549.1 -173.271 196.794 -173.271 -12734.3 -3.50953 216.725 -8.48231 -13819.9 GPRESSURE: 3283600 350.219 -75.3838 434.499 -20.3594 -343.225 55.1401 253.094 -69.7237 -1698.67 PRESSAVG: 3283600 901.104 -32.1634 -2.01191 -32.1634 434.33 -36.7986 22.1022 -41.1609 -1253.16 GPRESSAVG: 3283600 898.441 -36.0497 -4.81938 -28.017 436.957 -32.0197 19.4618 -33.3368 -1243.71 ENERGY: 3283600 6510.2765 12046.8328 4959.8975 251.5509 -113221.2271 1113.0046 1.0177 0.0000 35273.8240 -53064.8231 309.0473 -88338.6471 -52876.4972 309.1303 -12701.1262 -563.8907 458393.4503 27.4234 30.5621 SMD 3283700 -20.4381 -7.63552 -26.357 0 0 -76.5639 PRESSURE: 3283700 -11083.1 -182.272 -219.522 -182.272 -12001.2 196.476 -217.797 189.558 -13505.1 GPRESSURE: 3283700 861.372 -230.566 232.169 -103.168 628.166 153.829 196.738 13.241 -1231.11 PRESSAVG: 3283700 758.256 22.6012 99.3909 22.6012 425.685 -64.3606 108.515 -66.8857 -1197.66 GPRESSAVG: 3283700 762.338 17.8622 100.578 13.9101 425.473 -76.8251 110.992 -68.7028 -1200.89 ENERGY: 3283700 6487.7627 12167.4748 5005.6559 246.6205 -113398.5312 1280.5210 1.0497 0.0000 35204.5926 -53004.8541 308.4407 -88209.4467 -52823.7301 309.4023 -12196.4634 86.1412 457126.9745 -4.5738 -4.3598 SMD 3283800 -20.2861 -7.66615 -26.0961 0 0 -94.7653 PRESSURE: 3283800 -11500.8 114.38 -1.03738 114.38 -11839.2 14.9902 -5.95491 0.759008 -13222.6 GPRESSURE: 3283800 482.34 117.069 188.008 -89.2152 694.233 -116.104 16.5382 76.0183 -1086 PRESSAVG: 3283800 737.672 -69.217 10.7933 -69.217 366.235 -6.58896 7.887 -15.944 -1106.15 GPRESSAVG: 3283800 735.669 -59.4243 11.4442 -62.7101 368.338 -1.0246 7.81706 -9.00539 -1112.8 ENERGY: 3283800 6488.5161 12293.7989 5073.6158 239.3523 -113582.6221 1284.3242 1.5360 0.0000 35294.2558 -52907.2229 309.2263 -88201.4787 -52719.8831 309.3850 -12187.5243 30.1897 456282.5027 -0.7489 -2.9320 SMD 3283900 -20.5564 -7.93687 -26.0585 0 0 -97.4459 PRESSURE: 3283900 -11228.3 10.8653 -160.728 10.8653 -11991.9 -167.679 -159.592 -175.937 -13718 GPRESSURE: 3283900 374.671 -59.2383 -29.8436 -237.14 60.0734 -103.23 -22.4994 19.9219 -1673.02 PRESSAVG: 3283900 850.121 35.1619 -52.1409 35.1619 392.166 -133.391 -58.032 -146.266 -1247.07 GPRESSAVG: 3283900 864.252 38.2073 -62.2547 32.5748 385.367 -129.703 -54.1548 -154.194 -1247.43 ENERGY: 3283900 6479.5044 12240.5997 5046.6512 238.4283 -113050.5046 1038.9940 1.0172 0.0000 35038.9829 -52966.3270 306.9898 -88005.3099 -52781.8337 309.1408 -12312.7160 -412.7600 457563.7221 -1.5955 0.7289 SMD 3284000 -20.9061 -8.11115 -25.8886 0 0 -109.321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3284000 -11254.5 -74.981 -213.466 -74.981 -11565.5 -37.2859 -203.535 -29.7401 -13457.4 GPRESSURE: 3284000 837.22 -197.752 -151.291 -160.702 528.246 61.6648 -72.733 22.5595 -1081.06 PRESSAVG: 3284000 753.848 -70.2991 12.4336 -70.2991 466.308 -5.85953 16.6047 -8.00939 -1285.18 GPRESSAVG: 3284000 751.151 -63.5492 23.0173 -71.2746 474.635 -7.09593 12.4563 1.34078 -1286.05 TIMING: 3284000 CPU: 76415.7, 0.0232844/step Wall: 76415.7, 0.0232844/step, 17.5668 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3284000 6446.0086 12095.5121 5120.1405 244.0288 -113539.1457 1313.9859 2.5684 0.0000 35285.0709 -53031.8304 309.1458 -88316.9014 -52849.5074 309.0356 -12092.4579 94.8023 456723.3949 -21.6761 -20.0877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3284000 WRITING COORDINATES TO DCD FILE AT STEP 3284000 WRITING COORDINATES TO RESTART FILE AT STEP 3284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3284000 FINISHED WRITING RESTART VELOCITIES SMD 3284100 -21.7698 -8.43803 -26.296 0 0 -81.0803 PRESSURE: 3284100 -11588.7 -295.164 5.73692 -295.164 -11794.9 128.449 15.198 124.597 -13694.9 GPRESSURE: 3284100 651.295 -270.902 -50.8398 -68.7743 289.48 324.648 -235.592 8.64722 -1415.46 PRESSAVG: 3284100 850.573 -75.4966 75.9741 -75.4966 506.248 -71.2167 82.6911 -70.0772 -1335.16 GPRESSAVG: 3284100 838.065 -80.127 73.0008 -72.1297 505.799 -73.7781 82.1191 -78.6789 -1327.31 ENERGY: 3284100 6329.0382 12227.2234 5054.8707 239.1385 -113048.0934 878.4009 0.9220 0.0000 35285.5171 -53032.9825 309.1498 -88318.4996 -52844.4652 308.8515 -12359.5088 -158.2268 457280.9052 7.2202 5.5175 SMD 3284200 -21.4057 -8.40034 -25.8979 0 0 -108.814 PRESSURE: 3284200 -11954.9 -473.676 -137.353 -473.676 -12249.2 282.204 -123.065 274.973 -14139.7 GPRESSURE: 3284200 156.317 -266.163 -56.5336 -305.904 -150.463 223.888 -223.077 244.176 -1951.61 PRESSAVG: 3284200 752.016 -158.751 -44.3836 -158.751 480.801 26.409 -35.6002 21.0284 -1299.09 GPRESSAVG: 3284200 750.327 -158.996 -46.1368 -147.481 478.055 30.8507 -26.6163 26.575 -1300.14 ENERGY: 3284200 6423.8505 12069.5348 5051.9255 248.5851 -113161.2757 1064.7874 2.0994 0.0000 35280.6671 -53019.8260 309.1073 -88300.4931 -52832.1151 308.3863 -12781.2498 -648.5854 457533.8243 -22.0921 -23.9197 LDB: ============= START OF LOAD BALANCING ============== 76464.8 LDB: ============== END OF LOAD BALANCING =============== 76464.8 SMD 3284300 -20.9177 -8.15251 -25.986 0 0 -102.76 PRESSURE: 3284300 -11195.6 -165.036 -361.683 -165.036 -11344.8 244.352 -355.62 227.939 -13311.1 GPRESSURE: 3284300 448.368 -32.9628 -194.704 29.3176 644.931 290.653 -234.534 161.877 -1075.39 PRESSAVG: 3284300 799.715 -137.164 -74.535 -137.164 523.238 -15.2125 -64.9438 -27.1812 -1297.69 GPRESSAVG: 3284300 801.818 -134.176 -77.5796 -154.073 524.185 -15.8173 -57.8965 -27.2474 -1303.29 ENERGY: 3284300 6482.5438 12219.9462 5016.0267 260.7415 -113487.2233 1344.6807 2.1700 0.0000 35165.8648 -52995.2496 308.1014 -88161.1144 -52813.0604 308.3796 -11950.4617 5.9707 456165.0030 8.4201 7.5701 LDB: ============= START OF LOAD BALANCING ============== 76467.1 LDB: TIME 76467.1 LOAD: AVG 1.54951 MAX 1.59641 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26725 LDB: TIME 76467.1 LOAD: AVG 1.54951 MAX 1.59641 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26725 LDB: ============== END OF LOAD BALANCING =============== 76467.1 SMD 3284400 -20.7962 -8.19614 -26.1499 0 0 -91.4415 PRESSURE: 3284400 -10690.9 -417.336 81.1723 -417.336 -11654.9 107.059 88.243 88.777 -13480.8 GPRESSURE: 3284400 1283.95 59.2068 98.5485 -281.321 559.578 29.4358 172.531 179.429 -1352.71 PRESSAVG: 3284400 794.181 -96.6511 -64.1939 -96.6511 445.05 64.8975 -58.6422 48.9743 -1292.54 GPRESSAVG: 3284400 803.508 -105.5 -58.447 -92.3067 452.809 57.014 -79.7799 51.2763 -1284.83 ENERGY: 3284400 6433.3508 12333.5287 5039.1340 251.5478 -113673.1945 1484.5599 1.4703 0.0000 35196.6398 -52932.9633 308.3711 -88129.6031 -52754.1497 308.7409 -11942.2082 163.6062 455365.3330 -17.7701 -9.5059 SMD 3284500 -21.1466 -8.57257 -26.2085 0 0 -87.4423 PRESSURE: 3284500 -11186.2 -379.918 -336.379 -379.918 -11367.4 -90.0562 -334.537 -114.404 -13280.4 GPRESSURE: 3284500 1184.12 -259.166 39.4446 -400.391 929.936 116.234 -70.1376 -6.94094 -919.349 PRESSAVG: 3284500 847.957 -34.4946 -132.07 -34.4946 434.485 49.1395 -125.926 29.1297 -1322.17 GPRESSAVG: 3284500 855.093 -33.0741 -125.415 -28.5249 434.866 51.3122 -116.298 30.2888 -1320.31 ENERGY: 3284500 6423.5447 12157.8677 5076.4091 266.8099 -113597.4434 1485.9557 1.8100 0.0000 35193.4539 -52991.5924 308.3432 -88185.0463 -52804.1833 308.6702 -11944.6917 398.2347 455844.3301 -13.2409 -10.1151 SMD 3284600 -21.1311 -8.28799 -26.2292 0 0 -86.0673 PRESSURE: 3284600 -11413.9 -87.8623 211.942 -87.8623 -11775.5 -47.2233 211.875 -68.1227 -13969.2 GPRESSURE: 3284600 960.059 -270.099 175.887 28.7144 378.8 -90.382 198.822 -89.6177 -1525.31 PRESSAVG: 3284600 902.053 -59.3433 47.61 -59.3433 478.668 17.886 49.4851 -4.57415 -1284.65 GPRESSAVG: 3284600 888.6 -67.1789 51.7094 -66.0402 467.379 17.1599 43.6192 -18.8503 -1284.36 ENERGY: 3284600 6438.4127 12210.1469 5047.2676 258.5041 -113607.3828 1468.6733 2.0264 0.0000 35182.1049 -53000.2470 308.2437 -88182.3519 -52822.9278 309.0289 -12386.1953 -62.1503 456442.8231 32.0223 23.8720 SMD 3284700 -21.0036 -7.99856 -26.0389 0 0 -99.3589 PRESSURE: 3284700 -11538 -289.216 -50.123 -289.216 -12149.5 -25.5839 -45.0556 -41.6749 -13127.9 GPRESSURE: 3284700 1071.19 -347.44 11.7095 -51.0852 377.99 135.483 -27.541 -2.85606 -940.378 PRESSAVG: 3284700 987.059 -161.116 43.8414 -161.116 380.711 189.818 47.6428 170.157 -1394.96 GPRESSAVG: 3284700 981.925 -143.304 35.6583 -169.641 389.383 190.56 50.4789 180.348 -1399.75 ENERGY: 3284700 6442.5509 12231.8844 5045.1516 257.0336 -113792.8267 1485.1972 1.1232 0.0000 35338.2428 -52991.6429 309.6117 -88329.8858 -52811.0264 309.5625 -12271.7904 169.5998 456230.2525 -9.0639 -9.4818 SMD 3284800 -21.0368 -7.8428 -25.6638 0 0 -125.496 PRESSURE: 3284800 -11372.3 -308.116 100.117 -308.116 -12404.6 156.136 113.822 136.739 -13590.7 GPRESSURE: 3284800 517.262 -219.195 260.214 -207.18 236.336 54.9286 10.2868 48.4208 -1300.7 PRESSAVG: 3284800 895.218 -124.774 53.4973 -124.774 377.327 36.5043 61.1724 19.3328 -1213.73 GPRESSAVG: 3284800 898.437 -132.324 57.999 -117.078 373.604 37.7636 50.2732 13.252 -1209.87 ENERGY: 3284800 6473.7012 12358.8626 5042.9150 238.1604 -113494.0425 1221.8420 1.3992 0.0000 35149.5986 -53007.5636 307.9589 -88157.1622 -52816.8560 309.8285 -12455.8558 -182.3668 456924.2903 19.6045 20.7244 SMD 3284900 -20.6585 -7.58232 -25.7402 0 0 -120.253 PRESSURE: 3284900 -11228.2 165.107 67.7029 165.107 -12136.7 258.303 76.7438 246.881 -12973.6 GPRESSURE: 3284900 772.548 96.0451 192.502 165.233 358.648 233.681 136.258 52.7551 -929.874 PRESSAVG: 3284900 754.752 -4.87331 11.7043 -4.87331 410.472 57.2504 20.2603 43.6316 -1255.03 GPRESSAVG: 3284900 745.855 -5.84782 4.5581 -0.886725 406.367 54.64 25.063 36.234 -1262.01 ENERGY: 3284900 6369.9656 12209.3526 5055.3923 244.7725 -113490.3854 1385.9685 0.4460 0.0000 35168.2281 -53056.2597 308.1221 -88224.4879 -52866.8658 308.6150 -12112.8339 67.1070 456848.3715 -29.9365 -36.5952 SMD 3285000 -20.5942 -7.55177 -25.5681 0 0 -132.284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3285000 -11696.2 -51.0656 -79.2508 -51.0656 -12356.1 15.591 -68.8785 0.994785 -14290.8 GPRESSURE: 3285000 369.289 -25.9797 -73.2052 -128.413 -69.2943 5.20155 -205.677 -106.489 -1994.34 PRESSAVG: 3285000 841.513 -25.0714 2.64505 -25.0714 423.982 139.991 14.0463 126.081 -1201.91 GPRESSAVG: 3285000 855.264 -20.1938 10.9285 -33.434 425.326 139.077 20.838 137.64 -1200.5 TIMING: 3285000 CPU: 76439, 0.0233/step Wall: 76439, 0.0233/step, 17.5721 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3285000 6424.8160 12255.3760 4980.5518 247.9957 -113321.1245 1096.2971 1.0004 0.0000 35244.3484 -53070.7391 308.7891 -88315.0875 -52880.7214 308.6598 -12781.0300 -564.7825 455327.8506 21.1960 26.6961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3285000 WRITING COORDINATES TO DCD FILE AT STEP 3285000 WRITING COORDINATES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART VELOCITIES SMD 3285100 -20.9315 -7.75709 -25.7986 0 0 -116.334 PRESSURE: 3285100 -10050.1 141.042 116.878 141.042 -11714.6 198.884 111.151 177.018 -13340.9 GPRESSURE: 3285100 1628.61 -26.3312 -91.581 262.98 811.578 225.551 -83.6847 182.157 -812.095 PRESSAVG: 3285100 939.712 -79.6218 -9.47478 -79.6218 319.776 -35.4028 -3.36143 -53.16 -1307.45 GPRESSAVG: 3285100 935.661 -83.1742 -10.9698 -75.2061 322.472 -34.6921 -2.78973 -46.3726 -1307.2 ENERGY: 3285100 6275.8423 12335.4838 5069.0717 247.4596 -113920.8485 1660.4726 1.2994 0.0000 35332.2186 -52999.0003 309.5589 -88331.2190 -52813.9535 309.4144 -11701.8577 542.6990 455299.6004 -15.9861 -16.3553 SMD 3285200 -20.7557 -7.53272 -26.0117 0 0 -101.6 PRESSURE: 3285200 -10819.7 -124.223 264.161 -124.223 -12374.6 -364.148 254.978 -385.123 -13506 GPRESSURE: 3285200 1109.72 45.7606 214.062 89.1999 90.7696 -215.156 148.951 -129.296 -1244.39 PRESSAVG: 3285200 853.38 -52.7335 67.4519 -52.7335 338.437 48.2003 58.3814 25.6184 -1160.69 GPRESSAVG: 3285200 860.111 -57.4196 62.2353 -48.6275 341.649 50.8316 52.5879 20.2254 -1162.82 ENERGY: 3285200 6393.1547 12135.9033 5049.0508 244.7343 -113438.9781 1414.9391 2.0058 0.0000 35187.5107 -53011.6795 308.2911 -88199.1902 -52820.3511 308.9526 -12233.4299 -14.6361 456089.7467 10.3768 12.9790 SMD 3285300 -20.7663 -7.35992 -25.8266 0 0 -114.532 PRESSURE: 3285300 -11666.8 -126.524 35.2856 -126.524 -12140.6 164.546 22.5073 141.901 -13489.4 GPRESSURE: 3285300 518.38 -128.875 18.1196 -194.116 191.772 407.585 41.2415 89.1589 -1436.76 PRESSAVG: 3285300 815.6 -103.922 12.2161 -103.922 417.58 -13.3139 3.11831 -35.3797 -1274.88 GPRESSAVG: 3285300 816.144 -91.4808 10.1435 -100.689 410.546 -4.04884 12.0896 -41.1876 -1276.57 ENERGY: 3285300 6377.7432 12133.7028 5007.1893 233.2943 -113421.1858 1230.6926 2.6647 0.0000 35353.3375 -53082.5615 309.7440 -88435.8989 -52897.4847 309.2284 -12432.2742 -242.2030 456131.1468 -13.8999 -16.6255 SMD 3285400 -20.677 -7.53589 -25.9586 0 0 -105.428 PRESSURE: 3285400 -11193.3 -52.3054 197.313 -52.3054 -11536.4 -365.473 193.84 -388.133 -13152.2 GPRESSURE: 3285400 609.036 -107.486 128.124 -154.116 534.657 -203.037 103.606 -351.71 -1028.71 PRESSAVG: 3285400 793.425 -72.9545 184.126 -72.9545 466.444 -0.441551 175.772 -21.3759 -1133.11 GPRESSAVG: 3285400 789.601 -80.4365 193.794 -78.21 465.595 -9.42437 170.667 -14.5877 -1133.14 ENERGY: 3285400 6369.1565 12184.1936 4999.5392 244.4637 -113336.5581 1391.4048 1.6806 0.0000 35110.9172 -53035.2025 307.6200 -88146.1197 -52844.4117 308.6727 -11960.6605 38.3289 456035.0057 42.2519 40.6846 SMD 3285500 -20.3399 -7.40078 -26.0066 0 0 -102.16 PRESSURE: 3285500 -10718.1 -335.082 275.5 -335.082 -12282.3 -106.613 258.063 -123.358 -13331.4 GPRESSURE: 3285500 1157.94 -165.615 100.737 24.2698 201.682 -106.033 178.575 -21.6886 -1276.52 PRESSAVG: 3285500 880.213 -36.8191 37.4118 -36.8191 422.485 -133.093 29.5358 -153.02 -1325.23 GPRESSAVG: 3285500 881.825 -31.8915 36.5667 -36.938 429.114 -130.099 32.7794 -155.766 -1319.39 ENERGY: 3285500 6389.8668 12150.2958 5048.6239 267.3981 -113320.7630 1202.8585 2.2877 0.0000 35127.4196 -53132.0127 307.7646 -88259.4322 -52945.5058 308.0259 -12110.6033 27.6979 455552.7268 -7.5118 -2.8163 SMD 3285600 -20.8078 -7.63778 -25.5651 0 0 -132.909 PRESSURE: 3285600 -11335.7 -431.259 -69.4973 -431.259 -12045 -210.83 -98.9339 -227.784 -13586.5 GPRESSURE: 3285600 821.517 -278.583 145.985 -239.718 209.399 -41.03 63.4248 -31.5208 -1728.36 PRESSAVG: 3285600 673.202 -59.2693 195.329 -59.2693 430.824 -48.7316 170.522 -67.0541 -1162.53 GPRESSAVG: 3285600 675.607 -61.7398 182.123 -54.561 425.501 -48.3729 163.648 -69.9569 -1168.41 ENERGY: 3285600 6390.8389 12179.6021 5057.5032 253.9898 -113486.3056 1207.0766 3.5636 0.0000 35138.9194 -53254.8119 307.8654 -88393.7314 -53073.9217 308.4374 -12322.3924 -232.4816 455581.3695 -19.5025 -22.4341 SMD 3285700 -20.5142 -7.07957 -25.6445 0 0 -127.462 PRESSURE: 3285700 -11849.7 -22.8057 160.06 -22.8057 -11734.5 -153.991 148.06 -176.883 -13756.5 GPRESSURE: 3285700 491.992 17.5102 152.705 -256.222 319.529 -289.313 324.802 60.051 -1380.45 PRESSAVG: 3285700 847.109 -58.1668 47.5221 -58.1668 434.77 -99.7832 25.6808 -118.504 -1240.79 GPRESSAVG: 3285700 846.425 -55.6145 51.7368 -62.0342 436.14 -98.515 27.9344 -113.032 -1240.98 ENERGY: 3285700 6463.1339 12182.0613 4980.8123 230.0572 -113179.5789 970.5722 2.7535 0.0000 35033.9269 -53316.2617 306.9455 -88350.1886 -53132.7701 308.8442 -12446.9240 -189.6433 456772.2670 13.6976 13.8623 SMD 3285800 -20.3727 -6.83417 -25.3275 0 0 -149.555 PRESSURE: 3285800 -11320 137.919 -42.2155 137.919 -12106.1 107.035 -67.7499 79.4693 -13078 GPRESSURE: 3285800 1288.63 22.4367 150.39 96.185 371.017 -12.708 -18.554 25.106 -846.574 PRESSAVG: 3285800 745.059 22.0196 122.321 22.0196 428.58 -20.0232 101.343 -46.7938 -1199.42 GPRESSAVG: 3285800 741.053 18.5727 118.092 13.3433 433.837 -28.0314 106.711 -42.8816 -1185.29 ENERGY: 3285800 6411.1180 12330.6172 4990.9495 251.1249 -113976.0792 1586.4038 3.0950 0.0000 35050.2213 -53352.5495 307.0882 -88402.7708 -53173.6291 308.3814 -12168.0176 271.0237 455610.0236 -8.5952 -3.4674 SMD 3285900 -20.1314 -6.98522 -25.2159 0 0 -157.378 PRESSURE: 3285900 -11624.1 87.3961 -11.3271 87.3961 -12074.9 214.104 -25.7343 197.349 -13568.7 GPRESSURE: 3285900 549.945 13.2063 190.534 -64.5467 2.15763 193.253 177.286 223.786 -1458.17 PRESSAVG: 3285900 640.032 25.3373 35.1325 25.3373 513.326 66.5836 15.7664 44.007 -1093.38 GPRESSAVG: 3285900 644.398 19.3762 43.4755 25.4891 507.104 75.6252 22.0917 35.2395 -1102.93 ENERGY: 3285900 6437.8451 12259.8520 4981.8248 252.0963 -113066.9147 1046.1560 1.2950 0.0000 34678.7162 -53409.1292 303.8333 -88087.8454 -53228.8266 307.3890 -12422.5717 -302.0235 457015.4268 19.9914 16.1922 SMD 3286000 -20.6868 -6.95276 -24.588 0 0 -201.074 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3286000 -11987.3 49.4456 156.241 49.4456 -12282 -139.389 140.784 -147.199 -12860.8 GPRESSURE: 3286000 535.087 59.8762 218.268 30.8052 211.098 -113.8 172.378 -87.5732 -648.609 PRESSAVG: 3286000 809.38 34.5482 24.3527 34.5482 440.65 19.8163 4.04536 6.32886 -1223.94 GPRESSAVG: 3286000 798.509 34.1085 26.4349 38.7961 442.795 18.0233 -7.60452 1.23118 -1230.85 TIMING: 3286000 CPU: 76462.2, 0.0231854/step Wall: 76462.2, 0.0231854/step, 17.4792 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3286000 6377.4286 12157.3921 5037.6574 236.0901 -113782.2639 1384.2324 0.7696 0.0000 35250.6761 -53338.0176 308.8445 -88588.6937 -53148.1464 306.8210 -12376.6918 32.5251 455357.5580 8.6978 3.4856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3286000 WRITING COORDINATES TO DCD FILE AT STEP 3286000 WRITING COORDINATES TO RESTART FILE AT STEP 3286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3286000 FINISHED WRITING RESTART VELOCITIES SMD 3286100 -20.8569 -7.24516 -24.8018 0 0 -186.287 PRESSURE: 3286100 -11540.6 272.452 22.9837 272.452 -11870.2 153.54 16.1054 150.354 -13603.2 GPRESSURE: 3286100 771.456 51.2322 -50.0235 22.876 253.241 185.82 -43.9437 231.288 -1496.06 PRESSAVG: 3286100 833.671 116.12 94.7423 116.12 447.031 46.7348 83.9792 38.3477 -1272.53 GPRESSAVG: 3286100 835.003 113.617 91.324 105.709 450.102 42.8593 84.3989 43.362 -1275.45 ENERGY: 3286100 6330.7216 12111.8260 5057.8064 229.7879 -113625.8577 1237.6751 0.9726 0.0000 35250.8456 -53406.2226 308.8460 -88657.0682 -53219.3318 308.4163 -12338.0115 -157.1205 455893.9789 2.7250 3.2194 SMD 3286200 -20.7192 -6.84095 -25.1481 0 0 -162.298 PRESSURE: 3286200 -11826.7 168.381 73.8957 168.381 -11671.3 450.601 64.4394 441.052 -13228.9 GPRESSURE: 3286200 304.945 225.294 138.474 -17.4127 116.882 210.489 -52.2688 123.399 -1474.46 PRESSAVG: 3286200 786.542 98.0762 53.4475 98.0762 503.007 33.5218 45.4404 27.2645 -1323.99 GPRESSAVG: 3286200 789.313 109.404 52.2486 99.4778 495.182 35.8148 41.5953 32.6809 -1321.34 ENERGY: 3286200 6346.9383 11985.5216 5045.9142 244.3531 -113601.4397 1232.5694 1.2233 0.0000 35356.0667 -53388.8530 309.7679 -88744.9197 -53205.9866 308.2121 -12242.2913 -350.8771 456391.4427 -11.4804 -12.2824 SMD 3286300 -20.2388 -6.67018 -24.8124 0 0 -185.693 PRESSURE: 3286300 -11659.7 349.891 47.4886 349.891 -11313.7 420.388 40.05 412.835 -13186.7 GPRESSURE: 3286300 691.598 -17.958 207.828 28.5801 892.082 72.2324 276.206 89.1993 -1003.82 PRESSAVG: 3286300 650.425 27.6111 21.2069 27.6111 499.837 56.5388 10.9428 49.0356 -1297.22 GPRESSAVG: 3286300 656.293 11.2199 27.6948 47.5787 504.038 58.3044 15.903 40.1845 -1295.31 ENERGY: 3286300 6319.4735 12137.8399 5023.0973 261.3351 -113340.5241 1213.7428 2.1440 0.0000 34864.2588 -53518.6326 305.4590 -88382.8914 -53331.6963 307.5408 -12053.3478 193.2882 455856.1796 -48.9865 -44.9924 SMD 3286400 -20.2404 -6.82025 -24.7666 0 0 -188.943 PRESSURE: 3286400 -11755.7 182.727 189.898 182.727 -11643.3 19.5291 187.312 12.9994 -13392.6 GPRESSURE: 3286400 589.606 -26.2277 329.94 133.984 614.686 -27.667 353.211 32.2142 -1032.23 PRESSAVG: 3286400 726.298 86.8495 10.5235 86.8495 545.368 18.4803 4.89384 12.7994 -1199.73 GPRESSAVG: 3286400 728.563 93.1698 -1.02769 67.4486 549.388 7.48865 -3.62564 17.8928 -1188.82 ENERGY: 3286400 6403.2975 12088.4588 5027.5024 232.7672 -113632.5728 1477.5922 2.0285 0.0000 34921.7477 -53479.1784 305.9626 -88400.9261 -53295.4973 306.1906 -12263.8493 57.3533 455684.6136 23.9787 29.7103 SMD 3286500 -20.5482 -7.06878 -25.3243 0 0 -150.26 PRESSURE: 3286500 -11253.6 18.564 -167.684 18.564 -11319.8 167.808 -166.833 155.041 -12935.1 GPRESSURE: 3286500 1080.37 -47.089 -28.3427 150.77 809.823 68.8723 118.488 152.4 -999.442 PRESSAVG: 3286500 730.895 117.576 104.559 117.576 450.812 50.5159 105.862 38.5438 -1259.85 GPRESSAVG: 3286500 731.244 119.788 105.08 124.034 444.408 60.5526 107.548 39.5863 -1260.57 ENERGY: 3286500 6379.2857 12174.6442 4977.6808 250.6134 -113573.2336 1369.2080 1.6125 0.0000 35012.3177 -53407.8712 306.7562 -88420.1889 -53226.5975 307.6685 -11836.1298 296.9182 456291.0193 -26.0471 -28.3049 SMD 3286600 -20.1753 -7.8055 -25.7054 0 0 -123.853 PRESSURE: 3286600 -11892.8 308.882 124.417 308.882 -12264.7 227.405 120.113 218.062 -13679.2 GPRESSURE: 3286600 624.519 80.7965 123.116 194.441 110.297 17.3042 205.672 38.2325 -1499.72 PRESSAVG: 3286600 747.835 0.950231 8.77906 0.950231 458.958 13.0555 8.64874 0.960052 -1128.38 GPRESSAVG: 3286600 744.957 -1.52351 13.6987 6.83205 463.573 0.603963 9.60617 2.12234 -1134 ENERGY: 3286600 6458.7280 12056.2873 5045.2397 253.1302 -113311.3746 1216.0074 1.4228 0.0000 34828.4744 -53452.0848 305.1454 -88280.5592 -53272.7062 307.4196 -12612.2213 -254.9679 456843.1783 26.1383 24.8441 SMD 3286700 -20.1994 -7.90481 -25.9292 0 0 -108.374 PRESSURE: 3286700 -11688.9 -108.671 85.8546 -108.671 -11350.3 243.775 79.4626 235.907 -13617.6 GPRESSURE: 3286700 695.175 -248.489 68.1106 -171.606 960.509 286.329 61.0412 6.79495 -1411.78 PRESSAVG: 3286700 822.372 20.0675 23.9874 20.0675 352.712 103.323 19.8259 94.6734 -1235.92 GPRESSAVG: 3286700 815.817 8.07008 28.5526 14.416 348.262 107.113 28.236 80.5911 -1236.62 ENERGY: 3286700 6393.5004 12088.4276 4996.0404 256.0221 -113495.2239 1290.6193 2.1133 0.0000 34968.0861 -53500.4146 306.3686 -88468.5007 -53323.0453 306.8286 -12218.9357 81.3019 456493.6720 -20.2791 -24.1817 SMD 3286800 -20.2642 -8.09374 -26.1796 0 0 -91.0433 PRESSURE: 3286800 -10896.5 -303.333 -35.5927 -303.333 -10993 -307.642 -44.2444 -309.371 -12982.3 GPRESSURE: 3286800 1264.08 -159.15 186.544 -247.408 1035.28 -255.968 99.4936 -144.129 -734.923 PRESSAVG: 3286800 782.22 17.2649 54.2739 17.2649 550.278 194.933 44.8855 190.978 -1341 GPRESSAVG: 3286800 780.365 32.5828 53.0934 23.4107 538.88 206.098 37.2272 200.111 -1344.25 ENERGY: 3286800 6400.7860 12096.8354 4994.5073 254.9908 -113522.2777 1584.0425 0.9860 0.0000 34821.2724 -53368.8574 305.0823 -88190.1297 -53191.6696 308.0123 -11623.9488 521.4817 455568.0513 -2.8325 -8.3363 SMD 3286900 -20.5498 -8.06798 -25.9662 0 0 -105.939 PRESSURE: 3286900 -11314.4 27.454 -325.42 27.454 -11939 379.128 -325.117 383.48 -13371.6 GPRESSURE: 3286900 699.789 7.62263 3.24181 -10.5604 237.847 223.653 48.6183 213.141 -1359.78 PRESSAVG: 3286900 747.977 -85.4839 -88.8493 -85.4839 517.946 -25.4429 -92.1758 -22.4345 -1241.6 GPRESSAVG: 3286900 750.343 -85.4668 -90.0942 -86.5765 530.998 -27.143 -87.4238 -23.4822 -1247.91 ENERGY: 3286900 6394.7703 12078.6803 5025.9866 261.2151 -113145.8000 1043.1199 0.7361 0.0000 34978.7989 -53362.4928 306.4625 -88341.2917 -53171.0170 307.6236 -12208.3303 -140.7142 456875.4190 8.1075 11.1453 SMD 3287000 -20.515 -7.83325 -25.7898 0 0 -118.266 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3287000 -11518.8 -278.181 -39.6775 -278.181 -11319.6 62.2161 -44.6188 54.0158 -13925.6 GPRESSURE: 3287000 549.078 14.9874 96.8641 -265.085 590.705 -183.31 201.732 59.4645 -1503.99 PRESSAVG: 3287000 676.054 28.2329 80.9765 28.2329 502.079 86.9078 79.6241 83.1901 -1270.71 GPRESSAVG: 3287000 678.784 34.1383 73.5869 22.0989 511.558 79.758 85.2778 97.0663 -1270.33 TIMING: 3287000 CPU: 76485.6, 0.0234172/step Wall: 76485.6, 0.0234172/step, 17.6475 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3287000 6451.1664 12105.9821 5016.7425 252.4926 -113769.3560 1304.3559 1.1059 0.0000 35217.4729 -53420.0376 308.5536 -88637.5105 -53231.4999 307.9841 -12254.6808 -121.4022 455867.2532 -30.8580 -26.6642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3287000 WRITING COORDINATES TO DCD FILE AT STEP 3287000 WRITING COORDINATES TO RESTART FILE AT STEP 3287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3287000 FINISHED WRITING RESTART VELOCITIES SMD 3287100 -20.6829 -8.08292 -25.4845 0 0 -139.551 PRESSURE: 3287100 -11173.9 -125.646 31.5131 -125.646 -11295.2 -181.588 22.6669 -195.132 -12516.5 GPRESSURE: 3287100 1024.56 6.08384 170.103 -4.45301 604.648 -97.4548 -35.2084 -154.437 -603.77 PRESSAVG: 3287100 788.703 -65.2136 45.6068 -65.2136 495.279 46.7555 41.9004 38.5129 -1290.47 GPRESSAVG: 3287100 795.346 -61.4906 48.2288 -70.0488 486.582 44.7654 31.64 30.0884 -1278.97 ENERGY: 3287100 6258.6489 12228.8494 4991.0610 265.2061 -113566.9026 1378.7660 1.1056 0.0000 35110.0807 -53333.1849 307.6127 -88443.2656 -53143.0734 308.4826 -11661.8590 341.8144 456618.8522 -2.1622 0.9857 SMD 3287200 -20.9512 -8.38583 -26.0849 0 0 -97.8996 PRESSURE: 3287200 -11553.2 52.7289 421.259 52.7289 -11906.1 156.643 405.305 141.245 -13712.3 GPRESSURE: 3287200 459.224 72.9358 298.507 188.148 -74.0813 301.355 163.418 236.753 -1880.54 PRESSAVG: 3287200 822.065 34.5933 -57.6937 34.5933 364.264 12.8557 -67.0217 -3.01216 -1105.31 GPRESSAVG: 3287200 815.56 24.427 -62.5795 47.3916 371.643 22.8306 -76.8608 -13.0165 -1105.77 ENERGY: 3287200 6380.1211 12144.7543 4987.3948 269.2517 -113071.4731 953.7016 0.9964 0.0000 35104.4993 -53230.7539 307.5638 -88335.2532 -53044.8648 308.3482 -12390.5167 -498.4641 456671.8597 27.0063 27.1428 SMD 3287300 -20.6918 -8.31605 -25.9046 0 0 -110.503 PRESSURE: 3287300 -10825.4 180.627 271.588 180.627 -11896.2 -230.978 242.85 -245.096 -13656.8 GPRESSURE: 3287300 1447.9 217.703 245.052 197.75 412.476 -208.837 398.712 -144.381 -1282.27 PRESSAVG: 3287300 814.283 -4.20501 52.4441 -4.20501 511.282 -24.7064 27.8007 -38.5654 -1205.68 GPRESSAVG: 3287300 821.234 -2.86444 62.0797 -8.38189 509.163 -27.6404 38.3851 -28.6962 -1205.14 ENERGY: 3287300 6443.6021 12133.0150 4968.3082 239.1737 -113434.8017 1213.6758 1.8913 0.0000 35247.1989 -53187.9367 308.8140 -88435.1356 -53000.0262 308.5358 -12126.1248 192.7040 455608.9549 39.9624 41.7533 SMD 3287400 -20.5269 -8.08526 -26.072 0 0 -98.9354 PRESSURE: 3287400 -11074.2 171.1 -344.613 171.1 -11847 -257.188 -356.155 -264.58 -13949 GPRESSURE: 3287400 998.726 201.745 -59.0944 219.335 575.201 -237.871 -243.73 -336.803 -1550.31 PRESSAVG: 3287400 881.175 49.7924 -80.3518 49.7924 422.96 53.5745 -98.5164 41.1161 -1287.3 GPRESSAVG: 3287400 875.865 41.5063 -81.9578 54.9878 425.126 43.9859 -102.117 42.8338 -1296.7 ENERGY: 3287400 6408.5055 12314.4223 4976.7023 247.7372 -113226.0230 1144.0187 1.0317 0.0000 34975.8370 -53157.7684 306.4365 -88133.6053 -52982.0138 309.0606 -12290.0574 7.8722 456075.2453 5.6114 1.4298 SMD 3287500 -20.3558 -7.80962 -25.7983 0 0 -118.026 PRESSURE: 3287500 -11118.5 -179.466 -241.788 -179.466 -12060.4 350.022 -253.928 341.242 -13871.1 GPRESSURE: 3287500 931.276 -212.133 -9.00065 -252.459 206.411 180.788 -42.4864 -59.389 -1363.34 PRESSAVG: 3287500 771.523 -39.84 -174.754 -39.84 511.992 -25.1963 -190.462 -34.671 -1314.6 GPRESSAVG: 3287500 764.933 -26.1892 -173.988 -52.8929 499.97 -16.6752 -188.244 -44.8489 -1310.09 ENERGY: 3287500 6359.8391 12158.5928 4946.7475 240.4286 -113370.3843 1160.2785 1.1778 0.0000 35246.6641 -53256.6558 308.8093 -88503.3199 -53069.5817 308.7359 -12350.0101 -75.2176 455957.0829 -10.3617 -15.0628 SMD 3287600 -20.5762 -7.48069 -26.0067 0 0 -103.612 PRESSURE: 3287600 -10472.3 227.002 -90.9533 227.002 -11257.6 249.713 -108.626 249.038 -12485.1 GPRESSURE: 3287600 1299.21 45.3169 -148.935 205.143 685.387 343.129 107.187 167.974 -553.227 PRESSAVG: 3287600 758.611 -52.2042 62.2311 -52.2042 424.815 16.965 49.6995 12.4072 -1192.83 GPRESSAVG: 3287600 763.236 -61.5817 59.8706 -31.978 423.844 24.4719 62.2727 17.4759 -1193.98 ENERGY: 3287600 6263.3663 12093.2674 5054.0029 241.7968 -113170.3315 1268.4784 1.1199 0.0000 35015.5239 -53232.7759 306.7842 -88248.2998 -53042.2348 307.8480 -11405.0094 477.1230 456251.7172 -3.1336 -2.3017 SMD 3287700 -20.8213 -7.69141 -25.8648 0 0 -113.539 PRESSURE: 3287700 -11847.6 -57.5787 -120.41 -57.5787 -11889.4 305.076 -137.139 300.977 -13760.6 GPRESSURE: 3287700 338.487 -94.7515 3.67001 54.7766 224.552 193.411 -115.111 448.135 -1643.47 PRESSAVG: 3287700 738.425 7.57557 -52.1461 7.57557 425.461 143.564 -66.4484 142.191 -1192.23 GPRESSAVG: 3287700 745.532 4.38851 -49.7639 -3.66199 429.416 134.492 -80.9155 148.5 -1186.88 ENERGY: 3287700 6429.1667 12210.4329 4964.6613 248.8992 -113448.4920 1289.9691 1.3845 0.0000 35091.6466 -53212.3316 307.4512 -88303.9782 -53031.1005 307.8417 -12499.2107 -360.1419 456610.1934 -9.4490 -3.9777 SMD 3287800 -21.1207 -7.74927 -25.4777 0 0 -140.505 PRESSURE: 3287800 -11341.1 -241.584 124.662 -241.584 -11822.4 445.159 100.481 438.572 -13392.2 GPRESSURE: 3287800 862.649 -131.659 102.769 -31.1088 251.437 297.528 76.9954 114.268 -1386.35 PRESSAVG: 3287800 804.873 -52.8377 -20.1139 -52.8377 405.181 59.0649 -47.3252 53.5073 -1242.36 GPRESSAVG: 3287800 804.222 -48.2171 -24.1062 -59.8518 404.286 56.6317 -40.3505 45.0822 -1238.47 ENERGY: 3287800 6489.5969 12274.2774 4876.9878 246.1245 -113318.0992 1276.3933 1.6737 0.0000 34887.0451 -53266.0005 305.6586 -88153.0455 -53082.8690 307.8849 -12185.2369 -90.7542 457321.8774 -10.7698 -9.9887 SMD 3287900 -21.4804 -7.11189 -25.4042 0 0 -145.683 PRESSURE: 3287900 -11990.3 -269.479 75.0038 -269.479 -12722.2 381.643 55.9623 379.841 -13566.2 GPRESSURE: 3287900 149.067 -169.555 120.991 -31.3119 -377.845 228.872 89.4673 340.726 -1548.77 PRESSAVG: 3287900 715.199 -16.8735 72.1787 -16.8735 318.225 44.2697 49.9325 39.3801 -1053.68 GPRESSAVG: 3287900 705.389 -18.582 82.5468 -4.44798 325.946 44.5402 49.5434 38.4832 -1050.91 ENERGY: 3287900 6392.8418 12209.5590 4910.7240 235.5276 -113191.2637 1062.6986 2.1041 0.0000 35089.9535 -53287.8551 307.4363 -88377.8086 -53099.3354 307.3227 -12759.5738 -592.5168 457821.4190 -6.7537 -6.5257 SMD 3288000 -20.8953 -7.20364 -25.1949 0 0 -160.296 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3288000 -11242.4 223.672 223.698 223.672 -12055.4 -207.904 197.432 -211.474 -13401.2 GPRESSURE: 3288000 911.795 89.9067 214.461 206.994 370.947 -54.0221 83.5877 126.08 -935.717 PRESSAVG: 3288000 656.812 37.2647 -12.904 37.2647 505.344 34.9172 -40.3218 33.6239 -1174.32 GPRESSAVG: 3288000 659.785 38.1031 -22.1892 46.0924 507.662 34.5438 -41.7022 36.9399 -1174.65 TIMING: 3288000 CPU: 76509, 0.0234724/step Wall: 76509, 0.0234724/step, 17.6825 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3288000 6447.4215 12179.2291 4907.5807 238.8552 -113590.4251 1641.2320 2.6428 0.0000 34981.0198 -53192.4441 306.4819 -88173.4639 -53004.0609 307.5359 -12233.0083 115.6749 456261.2871 -4.0559 -2.3999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3288000 WRITING COORDINATES TO DCD FILE AT STEP 3288000 WRITING COORDINATES TO RESTART FILE AT STEP 3288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3288000 FINISHED WRITING RESTART VELOCITIES SMD 3288100 -20.4603 -7.10722 -25.313 0 0 -152.162 PRESSURE: 3288100 -11772.7 0.29114 -75.772 0.29114 -12026.8 -287.544 -96.0768 -292.628 -13530.5 GPRESSURE: 3288100 546.786 -149.769 -80.3639 6.37039 491.392 -66.4848 -1.64768 75.1662 -1020.08 PRESSAVG: 3288100 747.585 6.12975 10.4799 6.12975 532.759 101.313 -17.9108 92.7552 -1157.74 GPRESSAVG: 3288100 749.858 6.66345 18.2195 -13.0145 515.232 99.6975 -18.0767 96.6562 -1167.83 ENERGY: 3288100 6380.7834 12221.4661 4984.7567 258.0566 -113306.3688 1240.4528 1.4375 0.0000 35038.1451 -53181.2706 306.9824 -88219.4157 -52994.6122 307.8831 -12443.3377 6.0320 457437.2673 40.8691 32.4197 SMD 3288200 -20.4786 -7.66351 -25.7478 0 0 -122.016 PRESSURE: 3288200 -11358.8 -388.082 64.067 -388.082 -11894.3 69.8775 50.7477 72.3725 -13717.2 GPRESSURE: 3288200 604.327 -501.5 33.9497 -378.368 381.57 89.8052 9.67243 126.141 -1275.96 PRESSAVG: 3288200 625.037 -62.9098 26.0084 -62.9098 469.935 29.6609 6.33952 26.6994 -1131.01 GPRESSAVG: 3288200 626.609 -56.6185 15.3638 -62.3328 473.17 36.902 10.3254 20.5676 -1132.14 ENERGY: 3288200 6291.9663 12258.6176 5004.1712 264.8814 -113493.5737 1306.2526 0.5469 0.0000 35125.1502 -53241.9876 307.7447 -88367.1378 -53046.2504 308.2270 -12323.4334 -96.6891 456806.8729 -12.0138 -10.7879 LDB: ============= START OF LOAD BALANCING ============== 76558.1 LDB: ============== END OF LOAD BALANCING =============== 76558.1 SMD 3288300 -20.9901 -8.11579 -26.257 0 0 -86.7064 PRESSURE: 3288300 -11381.5 56.4215 -70.2451 56.4215 -11500.3 -209.321 -68.0984 -206.769 -13683.6 GPRESSURE: 3288300 733.682 175.345 -90.7989 -86.3958 450.318 -194.284 -61.9147 -133.977 -1514.37 PRESSAVG: 3288300 692.32 -102.832 46.7661 -102.832 439.929 -87.7885 38.7637 -84.9936 -1093.65 GPRESSAVG: 3288300 692.818 -100.37 49.3245 -98.19 437.408 -93.2684 39.3143 -86.3913 -1093.91 ENERGY: 3288300 6360.4738 12165.9580 5003.8562 239.7458 -113083.1880 987.0833 0.2756 0.0000 35124.2398 -53201.5555 307.7367 -88325.7953 -53015.7049 307.8891 -12188.5073 -110.1219 457831.6288 12.8663 12.1059 LDB: ============= START OF LOAD BALANCING ============== 76560.4 LDB: TIME 76560.4 LOAD: AVG 1.54626 MAX 1.59527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26494 LDB: TIME 76560.4 LOAD: AVG 1.54626 MAX 1.59527 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26494 LDB: ============== END OF LOAD BALANCING =============== 76560.4 SMD 3288400 -21.5872 -8.33255 -25.8326 0 0 -116.266 PRESSURE: 3288400 -11952.5 177.995 -478.972 177.995 -11653.8 -119.06 -483.945 -123.591 -13202.5 GPRESSURE: 3288400 472.798 109.022 -127.198 375.203 431.679 -97.9673 -190.274 -185.933 -952.35 PRESSAVG: 3288400 668.698 132.783 50.3313 132.783 442.985 80.6831 50.194 78.5264 -1164.91 GPRESSAVG: 3288400 677.503 127.038 47.4499 140.05 446.197 75.5381 52.9331 83.6555 -1162.27 ENERGY: 3288400 6382.5997 12072.3334 4996.7413 251.4525 -113294.4905 1278.2235 0.7692 0.0000 34998.2339 -53314.1371 306.6328 -88312.3710 -53129.1642 308.4007 -12269.5833 -15.9581 456306.6353 -17.7424 -12.8557 SMD 3288500 -21.4183 -8.32909 -25.5915 0 0 -133.09 PRESSURE: 3288500 -11232.4 -134.457 -40.7607 -134.457 -11506.3 100.589 -48.6938 85.8832 -12311.2 GPRESSURE: 3288500 1084.2 31.0436 90.7008 -184.325 718.526 201.103 -100.641 117.904 -459.055 PRESSAVG: 3288500 730.432 29.058 -56.2611 29.058 472.682 -80.8987 -60.2816 -91.0476 -1144 GPRESSAVG: 3288500 727.574 25.2937 -46.3516 15.3733 471.54 -74.9073 -68.9531 -91.8412 -1142.78 ENERGY: 3288500 6354.1805 12183.5554 5054.5510 233.2212 -113679.1148 1287.7055 1.1375 0.0000 35273.3096 -53291.4541 309.0428 -88564.7638 -53107.3815 307.3084 -11683.2567 447.8913 455740.1215 19.7054 18.7770 SMD 3288600 -21.386 -8.58269 -25.6827 0 0 -126.819 PRESSURE: 3288600 -11628.1 -150.524 33.9903 -150.524 -11520 -77.2717 18.0889 -91.2013 -12762.1 GPRESSURE: 3288600 911.461 62.5505 -63.8413 -104.9 543.5 3.96831 -56.8238 116.44 -765.384 PRESSAVG: 3288600 635.935 -5.77871 -70.6169 -5.77871 361.614 -15.9175 -82.591 -30.4355 -1131.78 GPRESSAVG: 3288600 637.729 -2.66906 -83.9213 3.98789 358.53 -18.0902 -86.5339 -27.2194 -1129.86 ENERGY: 3288600 6301.9087 12042.7329 4994.8794 252.5563 -113278.0945 1246.1100 1.3802 0.0000 35083.4161 -53355.1109 307.3791 -88438.5270 -53168.6905 308.2356 -11970.0926 229.8588 455702.7970 -44.7446 -44.5342 SMD 3288700 -21.4141 -8.63027 -25.879 0 0 -113.25 PRESSURE: 3288700 -12330.9 136.67 158.762 136.67 -11988.3 -23.7389 139.324 -29.5517 -13392.7 GPRESSURE: 3288700 343.411 22.804 -7.92381 61.2256 -108.044 133.332 -124.906 -52.7751 -1623.48 PRESSAVG: 3288700 661.208 42.4475 -44.919 42.4475 487.395 8.98764 -63.9624 -1.74788 -1128.05 GPRESSAVG: 3288700 662.049 47.4456 -45.7319 40.3143 488.97 9.23547 -60.2717 -4.08431 -1135.84 ENERGY: 3288700 6391.7264 12148.5691 4978.4307 243.0124 -113276.7162 1077.6145 1.0535 0.0000 35098.7042 -53337.6054 307.5130 -88436.3095 -53157.1542 307.4499 -12570.6203 -462.7031 456266.2981 6.8513 5.0583 SMD 3288800 -21.257 -8.64134 -25.6895 0 0 -126.488 PRESSURE: 3288800 -11888.3 340.099 -23.8953 340.099 -11373.1 58.8635 -47.8271 60.8975 -12874.3 GPRESSURE: 3288800 736.545 246.178 -15.3741 199.386 718.026 -54.3328 -178.566 26.5144 -844.432 PRESSAVG: 3288800 789.591 125.733 -44.2823 125.733 406.844 27.345 -73.2096 25.1233 -1172.55 GPRESSAVG: 3288800 786.306 114.492 -33.8394 122.52 400.265 18.8725 -72.4652 30.6581 -1165.46 ENERGY: 3288800 6318.5373 12123.1446 4973.1394 227.6437 -113221.9056 1137.4776 1.6156 0.0000 35153.7307 -53286.6166 307.9951 -88440.3473 -53101.8104 308.1278 -12045.2372 203.3798 456163.6803 7.9603 7.0372 SMD 3288900 -21.3635 -8.61668 -25.5699 0 0 -134.865 PRESSURE: 3288900 -12094.3 219.998 -312.635 219.998 -12277.9 -186.538 -345.965 -187.464 -14075.3 GPRESSURE: 3288900 332.278 10.9313 -440.111 202.365 -229.193 -254.702 -323.234 -109.094 -1843.5 PRESSAVG: 3288900 868.044 123.224 -110.645 123.224 402.558 -1.29314 -140.23 -1.42959 -1172.23 GPRESSAVG: 3288900 866.918 120.409 -112.149 127.964 406.58 1.45242 -129.701 -9.22086 -1175.33 ENERGY: 3288900 6499.3445 12135.2895 4937.6228 239.0725 -112966.1147 878.1329 2.1996 0.0000 35043.2730 -53231.1799 307.0274 -88274.4529 -53053.9816 307.0349 -12815.8018 -580.1380 456467.2005 32.7906 32.7226 SMD 3289000 -21.2314 -8.2928 -25.6763 0 0 -127.539 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3289000 -10905.9 273.488 -14.489 273.488 -11204.9 -216.758 -54.5232 -228.166 -12783 GPRESSURE: 3289000 1312.61 81.7473 -158.694 157.599 939.167 81.096 -84.8271 -66.6377 -467.326 PRESSAVG: 3289000 802.789 148.434 -57.0614 148.434 350.411 -168.897 -93.7186 -172.132 -1176.15 GPRESSAVG: 3289000 798.093 156.745 -62.9445 155.359 358.271 -152.81 -98.8279 -170.952 -1168.74 TIMING: 3289000 CPU: 76532.4, 0.0233466/step Wall: 76532.4, 0.0233466/step, 17.5813 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3289000 6361.0584 12279.3152 4973.7110 240.2693 -113488.7143 1403.7688 2.7719 0.0000 34983.7785 -53244.0411 306.5061 -88227.8196 -53061.1972 307.7929 -11631.3092 594.8172 455957.4860 -7.6496 -4.1254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3289000 WRITING COORDINATES TO DCD FILE AT STEP 3289000 WRITING COORDINATES TO RESTART FILE AT STEP 3289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3289000 FINISHED WRITING RESTART VELOCITIES SMD 3289100 -20.7333 -8.17509 -25.9293 0 0 -110.037 PRESSURE: 3289100 -11616 172.104 -135.792 172.104 -11948.2 -259.565 -169.329 -262.873 -13362.7 GPRESSURE: 3289100 606.667 -64.195 58.1351 8.77306 249.326 -166.123 -85.298 -163.022 -1203.4 PRESSAVG: 3289100 730.863 49.775 -52.7644 49.775 467.683 -21.6267 -91.9944 -31.7181 -1269.75 GPRESSAVG: 3289100 734.525 54.3436 -44.1442 42.3414 466.671 -30.708 -100.66 -25.2986 -1270.01 ENERGY: 3289100 6348.3456 12187.4571 5008.9928 255.2845 -113379.1481 1313.2680 2.0349 0.0000 35113.8418 -53149.9233 307.6456 -88263.7651 -52965.8990 307.5092 -12308.9722 -115.8015 457716.2757 -23.7354 -22.9382 SMD 3289200 -20.876 -8.35547 -25.9273 0 0 -110.243 PRESSURE: 3289200 -11441.8 19.1014 -290.408 19.1014 -11491.7 14.4757 -304.774 11.3577 -13831.2 GPRESSURE: 3289200 663.479 -188.812 1.62615 -228.174 265.056 177.123 35.6152 223.762 -1575.49 PRESSAVG: 3289200 714.261 60.2037 84.2022 60.2037 444.48 -118.427 57.8918 -122.415 -1172.14 GPRESSAVG: 3289200 706.495 49.5714 83.5907 60.226 449.291 -124.959 68.1589 -131.628 -1174.79 ENERGY: 3289200 6416.1692 12194.5532 4985.0596 233.8115 -113222.6881 1315.1597 0.7326 0.0000 34905.4658 -53171.7364 305.8200 -88077.2022 -52989.9580 307.9797 -12254.8559 -215.6518 457326.7283 -4.4648 -6.3330 SMD 3289300 -21.3106 -8.31628 -25.7527 0 0 -122.442 PRESSURE: 3289300 -12304.7 -122.354 -185.106 -122.354 -11653.5 -141.201 -200.095 -152.917 -13576.7 GPRESSURE: 3289300 133.61 -177.022 -163.023 -243.323 308.931 170.371 -168.862 166.696 -1667.44 PRESSAVG: 3289300 633.775 -66.0359 -11.1381 -66.0359 532.662 -50.4536 -25.6386 -57.38 -1054.99 GPRESSAVG: 3289300 640.184 -58.0783 -22.2411 -69.1152 528.142 -47.4163 -25.1278 -48.9477 -1066.33 ENERGY: 3289300 6366.5638 12168.8531 5035.8964 231.3852 -113385.8101 1265.2569 0.8563 0.0000 35007.0015 -53309.9969 306.7096 -88316.9984 -53123.6308 307.8087 -12511.6429 -408.3000 457537.8767 37.1502 33.9977 SMD 3289400 -21.5462 -8.18932 -25.9383 0 0 -109.615 PRESSURE: 3289400 -10795.9 -343.032 -238.001 -343.032 -11355.1 -214.791 -262.758 -225.617 -12319.4 GPRESSURE: 3289400 1458.71 -351.724 -112.358 -266.815 1027.29 -288.868 -166.845 -118.696 -21.7154 PRESSAVG: 3289400 696.176 -31.8137 -13.2233 -31.8137 420.791 -132.973 -33.1204 -142.907 -1202.43 GPRESSAVG: 3289400 690.594 -30.9081 0.395014 -33.7876 420.956 -133.564 -40.7154 -140.905 -1193.1 ENERGY: 3289400 6261.1169 12149.8391 5023.0494 263.1233 -113866.1841 1704.7958 1.4249 0.0000 35155.4532 -53307.3815 308.0102 -88462.8347 -53120.5727 308.4120 -11490.1379 821.4284 454741.6114 -28.4885 -27.1846 SMD 3289500 -21.0221 -7.88348 -25.5758 0 0 -134.874 PRESSURE: 3289500 -11221.1 -244.502 -5.20225 -244.502 -12025.8 -304.805 -13.8484 -312.593 -13445.5 GPRESSURE: 3289500 793.626 -187.971 110.36 -229.525 252.363 -203.918 188.567 -115.67 -1290.28 PRESSAVG: 3289500 758.291 -21.5143 74.8237 -21.5143 471.263 -169.362 57.4438 -177.113 -1176.16 GPRESSAVG: 3289500 761.203 -28.0901 67.5661 -19.8816 471.904 -155.767 60.8867 -183.101 -1183.44 ENERGY: 3289500 6382.7970 12203.7035 4951.1464 242.0014 -113357.9679 1277.6105 0.6855 0.0000 34974.2309 -53325.7927 306.4225 -88300.0237 -53144.5990 308.0990 -12230.8185 -81.4314 455844.6765 17.7981 16.5568 SMD 3289600 -21.0689 -7.90708 -25.603 0 0 -133.053 PRESSURE: 3289600 -11451.6 276.53 162.499 276.53 -12117.3 -440.444 151.409 -445.094 -13554 GPRESSURE: 3289600 698.755 263.705 197.61 122.707 312.697 -244.812 162.227 -130.577 -1194.27 PRESSAVG: 3289600 726.881 -54.3859 52.8729 -54.3859 487.683 -178.073 43.5397 -184.365 -1189.97 GPRESSAVG: 3289600 718.815 -45.6246 56.5927 -46.7287 489.887 -182.177 40.9063 -186.809 -1180.57 ENERGY: 3289600 6354.4919 12093.8645 4926.8180 247.7136 -113444.2875 1435.1059 1.1250 0.0000 35000.1296 -53385.0389 306.6494 -88385.1685 -53200.1587 307.7668 -12374.3157 -60.9398 456509.1017 8.1975 9.3767 SMD 3289700 -20.7054 -7.49832 -25.7935 0 0 -119.885 PRESSURE: 3289700 -10782.3 118.396 -30.9747 118.396 -11679.2 20.3541 -48.9905 13.1802 -13054 GPRESSURE: 3289700 1291.99 152.912 46.5339 124.727 894.355 -183.433 14.2957 -43.5947 -570.313 PRESSAVG: 3289700 694.65 -32.5058 17.2586 -32.5058 444.303 -82.9954 7.29327 -91.0148 -1202.2 GPRESSAVG: 3289700 703.802 -30.2473 5.61726 -36.0953 448.903 -90.5327 16.063 -87.6433 -1201.21 ENERGY: 3289700 6325.9650 12197.9684 4878.7239 233.3762 -113838.8089 1722.3915 1.0716 0.0000 35040.3966 -53438.9157 307.0022 -88479.3123 -53259.0118 308.2507 -11838.5377 538.6766 455060.8980 -21.0832 -16.1686 SMD 3289800 -20.23 -7.01514 -26.0819 0 0 -99.9182 PRESSURE: 3289800 -11264.8 -361.123 -219.98 -361.123 -12076.2 -253.088 -245.617 -263.257 -13460.5 GPRESSURE: 3289800 834.119 -199.114 -133.004 -179.186 120.135 -232.072 -107.673 30.6133 -1148.79 PRESSAVG: 3289800 694.909 70.5328 75.1355 70.5328 373.662 -51.9031 53.2835 -60.7646 -1181.32 GPRESSAVG: 3289800 694.014 63.2689 86.4019 66.4429 361.291 -40.782 48.7383 -68.0515 -1181.89 ENERGY: 3289800 6300.9185 12007.8251 5009.8824 254.2870 -113383.6262 1175.3262 1.2686 0.0000 35256.1711 -53377.9474 308.8926 -88634.1185 -53188.5747 307.4253 -12267.1524 -64.8460 455751.5986 -37.5820 -42.1942 SMD 3289900 -20.4569 -7.10505 -25.8483 0 0 -116.217 PRESSURE: 3289900 -11563.8 132.056 -69.1946 132.056 -11825.2 -320.64 -107.918 -330.02 -13492.3 GPRESSURE: 3289900 358.242 189.407 58.8947 129.352 494.622 24.9795 76.837 -87.3758 -1470.42 PRESSAVG: 3289900 745.605 63.3857 4.71605 63.3857 358.621 -68.76 -29.8106 -79.7964 -1083.21 GPRESSAVG: 3289900 743.305 59.2555 5.60632 67.4285 362.733 -80.6088 -28.1542 -70.6164 -1089.36 ENERGY: 3289900 6394.8818 11999.2904 5005.9216 260.0334 -113190.7849 1194.3775 2.4759 0.0000 35093.2766 -53240.5277 307.4655 -88333.8043 -53055.8996 307.6353 -12293.7930 -205.8506 456419.7825 7.0068 5.5592 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3290000 -20.5842 -7.27812 -25.4015 0 0 -147.333 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3290000 -11267.4 -225.261 263.458 -225.261 -11808.3 -515.357 233.918 -522.17 -12978.2 GPRESSURE: 3290000 860.654 42.9439 151.394 42.9758 529.652 -178.1 116.315 -240.776 -1099.75 PRESSAVG: 3290000 685.462 5.24673 48.3059 5.24673 475.192 -43.419 11.0992 -48.6924 -1214.15 GPRESSAVG: 3290000 688.458 11.2019 31.2241 7.55898 476.959 -49.3498 4.23573 -55.3081 -1212.06 TIMING: 3290000 CPU: 76555.6, 0.0232221/step Wall: 76555.6, 0.0232221/step, 17.4811 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290000 6330.8676 12165.3635 4998.6106 242.3881 -113509.5063 1304.3622 2.3027 0.0000 35287.5174 -53178.0942 309.1673 -88465.6116 -52995.3584 307.4400 -12017.9647 96.8524 456924.3922 -17.8326 -15.5471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3290000 WRITING COORDINATES TO DCD FILE AT STEP 3290000 WRITING COORDINATES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART VELOCITIES SMD 3290100 -20.6771 -6.97196 -24.9077 0 0 -181.711 PRESSURE: 3290100 -11892.8 215.377 44.6876 215.377 -12448.8 254.782 38.9283 252.027 -13523.2 GPRESSURE: 3290100 178.784 103.843 93.4009 150.698 2.99181 249.527 -60.4348 132.627 -1505.22 PRESSAVG: 3290100 704.442 -56.1409 40.5155 -56.1409 550.559 -121.902 20.8049 -127.301 -1151.48 GPRESSAVG: 3290100 705.805 -50.3744 61.8805 -57.5431 544.149 -104.024 23.7379 -134.136 -1153.72 ENERGY: 3290100 6394.6050 12118.0768 4994.3722 244.7154 -113203.5490 1180.4937 1.3996 0.0000 35077.3162 -53192.5702 307.3256 -88269.8864 -53003.1646 307.9047 -12621.5860 -441.1477 457046.2317 34.5060 32.0765 SMD 3290200 -20.7541 -6.5202 -24.9928 0 0 -175.867 PRESSURE: 3290200 -11327.1 -110.123 -277.821 -110.123 -11199.4 -62.3745 -283.211 -59.8461 -13467.7 GPRESSURE: 3290200 824.151 -168.03 -188.375 -130.998 1150.33 134.802 -169.273 -42.7495 -1026.48 PRESSAVG: 3290200 748.016 -54.174 17.2496 -54.174 452.993 -67.646 13.0573 -67.4435 -1196.51 GPRESSAVG: 3290200 740.031 -56.5795 7.20235 -58.1769 459.037 -72.3068 13.6317 -56.8488 -1197.3 ENERGY: 3290200 6456.1803 12225.9193 4995.3080 255.0529 -113652.3564 1413.6674 0.9790 0.0000 35207.7710 -53097.4785 308.4686 -88305.2495 -52918.4795 308.5498 -11998.0735 315.9995 456376.6222 1.5001 0.5884 SMD 3290300 -20.4013 -6.2847 -25.1198 0 0 -167.111 PRESSURE: 3290300 -11157.2 -190.151 -214.025 -190.151 -11715.5 -404.495 -229.892 -397.444 -13010.1 GPRESSURE: 3290300 963.015 98.3531 -217.186 -148.105 614.982 -383.825 -244.069 -305.462 -845.92 PRESSAVG: 3290300 730.223 -68.4877 -18.3624 -68.4877 458.547 -122.014 -27.8875 -116.558 -1272.28 GPRESSAVG: 3290300 733.382 -76.2675 -17.4449 -57.2037 458.269 -118.91 -28.6616 -117.711 -1264.9 ENERGY: 3290300 6368.1251 12134.3773 4979.0006 258.5280 -113400.6326 1243.9188 0.9255 0.0000 35289.8213 -53125.9361 309.1875 -88415.7573 -52936.3210 308.7020 -11960.9216 244.0258 455740.4050 -27.8359 -24.4162 SMD 3290400 -20.0519 -6.04445 -24.9181 0 0 -181.197 PRESSURE: 3290400 -11103.1 -198.349 -92.6853 -198.349 -11803.4 -179.126 -115.076 -174.046 -13662 GPRESSURE: 3290400 1138.92 -160.424 51.1271 -138.949 562.699 -160.345 -291.916 -291.679 -1344.12 PRESSAVG: 3290400 903.9 -131.624 -64.7492 -131.624 405.878 -3.5174 -85.9946 2.78738 -1228.08 GPRESSAVG: 3290400 901.643 -126.187 -59.2794 -134.891 413.907 -14.1095 -97.4716 -8.49421 -1238.29 ENERGY: 3290400 6356.7091 12140.0353 5040.0686 243.9513 -113436.3919 1245.5816 1.8595 0.0000 35187.2718 -53220.9147 308.2890 -88408.1865 -53031.3477 308.5333 -12189.4978 119.1660 455731.7106 27.2339 25.7517 SMD 3290500 -20.0104 -6.05702 -24.3781 0 0 -218.782 PRESSURE: 3290500 -11647.4 -195.189 -88.6041 -195.189 -12536.4 -194.363 -103.473 -190.987 -13557 GPRESSURE: 3290500 577.123 -209.333 41.5639 -286.954 67.3867 62.1459 -13.4899 -2.93424 -1294.36 PRESSAVG: 3290500 761.753 -194.586 -1.60563 -194.586 378.359 -125.863 -22.0486 -120.424 -1127.37 GPRESSAVG: 3290500 767.91 -195.66 -8.02313 -191.967 367.721 -124.365 -6.08221 -105.404 -1120.52 ENERGY: 3290500 6417.8870 12190.9387 5001.5198 249.4014 -113303.9131 1059.1287 1.7523 0.0000 35153.4074 -53229.8779 307.9923 -88383.2852 -53037.1080 308.4305 -12580.2525 -216.6174 455280.0396 4.2456 5.0369 SMD 3290600 -20.1401 -6.38397 -25.0434 0 0 -172.628 PRESSURE: 3290600 -11447.8 -137.409 111.293 -137.409 -11766.2 -143.844 88.9953 -134.911 -13200.9 GPRESSURE: 3290600 413.72 -24.0345 290.164 -211.178 352.975 207.722 214.009 300.285 -1161.78 PRESSAVG: 3290600 720.264 -122.413 -12.5338 -122.413 360.457 -77.6418 -32.3585 -70.8811 -1056.35 GPRESSAVG: 3290600 715.867 -127.837 -13.3674 -132.108 356.752 -66.5928 -28.6731 -70.7073 -1054.75 ENERGY: 3290600 6313.9130 12240.5355 4972.3327 253.8240 -113227.8111 1074.4075 1.9654 0.0000 35144.2851 -53226.5481 307.9124 -88370.8331 -53042.4107 308.2077 -12138.3258 -131.6956 456057.9028 8.1228 5.9574 SMD 3290700 -20.811 -7.19284 -25.5252 0 0 -139.221 PRESSURE: 3290700 -10755.1 -259.814 -167.245 -259.814 -11505.2 94.3106 -184.438 103.969 -13136.9 GPRESSURE: 3290700 1410.03 45.7748 -230.018 1.54205 633.403 33.8234 -47.7331 168.967 -967.915 PRESSAVG: 3290700 811.719 -203.709 45.8572 -203.709 357.82 -53.715 29.1085 -47.0702 -1148.55 GPRESSAVG: 3290700 815.829 -194.189 51.2236 -194.505 360.631 -66.4755 16.1296 -39.0025 -1152.33 ENERGY: 3290700 6458.0045 12106.5318 5069.8819 242.5559 -113452.5039 1382.3322 1.1224 0.0000 35030.6986 -53161.3766 306.9172 -88192.0752 -52980.0452 308.4596 -11799.0553 358.5064 455227.7546 6.9967 8.0439 SMD 3290800 -21.2786 -8.10567 -25.6556 0 0 -130.23 PRESSURE: 3290800 -11492.7 -492.691 -425.077 -492.691 -12509.8 -17.1723 -437.682 -10.9037 -13222.5 GPRESSURE: 3290800 559.697 -259.164 -212.296 -190.173 -142.362 5.91822 -190.379 21.5182 -1225.61 PRESSAVG: 3290800 746.217 -133.166 -11.4728 -133.166 341.725 60.2934 -27.9221 70.1113 -1169.37 GPRESSAVG: 3290800 752.181 -138.202 -19.8682 -132.797 340.895 66.2229 -15.6354 61.4147 -1172.4 ENERGY: 3290800 6384.6123 12180.9078 5005.1218 278.8569 -112973.2083 838.2375 0.7864 0.0000 35087.6241 -53197.0615 307.4159 -88284.6856 -53006.1889 307.6328 -12408.3312 -269.4265 455306.9206 -27.1424 -26.4417 SMD 3290900 -21.3595 -8.13824 -26.207 0 0 -91.9875 PRESSURE: 3290900 -11424.9 -262.048 -372.967 -262.048 -11895.5 -83.0772 -392.156 -75.332 -13700.7 GPRESSURE: 3290900 467.288 -188.308 -145.294 -37.5475 490.762 16.258 21.2501 13.4309 -1391.86 PRESSAVG: 3290900 788.023 -114.181 -31.3433 -114.181 352.136 34.8024 -46.7326 44.0424 -1145.51 GPRESSAVG: 3290900 781.843 -111.613 -24.6853 -114.314 355.304 20.2166 -52.8419 47.1163 -1142.81 ENERGY: 3290900 6432.6607 12172.8461 5038.1962 240.1908 -113050.8407 984.7368 1.0318 0.0000 35006.8747 -53174.3035 306.7085 -88181.1783 -52987.5795 307.2936 -12340.3607 -144.6047 454580.7113 -1.7837 -1.8884 SMD 3291000 -21.0631 -8.22509 -25.9827 0 0 -107.643 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3291000 -11707.7 -162.45 -161.145 -162.45 -12273.7 -215.129 -179.891 -215.773 -13782.8 GPRESSURE: 3291000 525.916 -65.8783 -59.8465 -122.405 162.443 -111.433 58.2628 -151.634 -1397.9 PRESSAVG: 3291000 946.367 -192.523 -25.9947 -192.523 278.816 -69.2679 -44.3093 -66.3393 -1148.58 GPRESSAVG: 3291000 943.556 -196.78 -26.999 -197.787 280.009 -53.4709 -45.733 -67.9917 -1152.22 TIMING: 3291000 CPU: 76578.8, 0.0231816/step Wall: 76578.8, 0.0231816/step, 17.4442 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3291000 6473.5686 12195.2465 5009.5133 231.6301 -113252.8381 1045.7012 0.9587 0.0000 35156.9981 -53139.2216 308.0238 -88296.2196 -52957.8379 309.0556 -12588.0817 -236.5125 454401.2323 25.5350 23.7810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3291000 WRITING COORDINATES TO DCD FILE AT STEP 3291000 WRITING COORDINATES TO RESTART FILE AT STEP 3291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3291000 FINISHED WRITING RESTART VELOCITIES SMD 3291100 -21.4476 -8.22455 -26.0778 0 0 -101.105 PRESSURE: 3291100 -10723.3 -230.546 -264.3 -230.546 -11786.3 67.7192 -281.483 58.7938 -13000.9 GPRESSURE: 3291100 1386.1 -155.008 -189.08 -161.755 396.57 104.837 71.4943 60.6036 -789.872 PRESSAVG: 3291100 845.044 -137.258 -62.8163 -137.258 429.686 48.3118 -81.1333 42.2052 -1276.91 GPRESSAVG: 3291100 847.082 -137.596 -66.702 -148.749 418.244 43.5789 -74.0782 47.4606 -1275.04 ENERGY: 3291100 6321.9456 12336.5354 5002.2765 255.9425 -113364.2978 1237.6992 0.9445 0.0000 35027.1984 -53181.7557 306.8865 -88208.9541 -52999.8119 309.4868 -11836.8317 330.9315 454245.5222 -0.7263 -3.2369 SMD 3291200 -21.2592 -8.29139 -25.9042 0 0 -113.237 PRESSURE: 3291200 -10801.1 108.766 -435.475 108.766 -11691.3 -56.8427 -441.246 -64.2971 -12948.4 GPRESSURE: 3291200 1152.35 42.9713 -147.821 17.9146 931.048 -18.3602 -161.284 -87.7786 -862.161 PRESSAVG: 3291200 847.571 -64.8826 58.0569 -64.8826 397.409 94.1193 45.1227 84.4609 -1223.29 GPRESSAVG: 3291200 848.078 -61.7882 56.1165 -54.3459 409.542 83.8352 48.1519 77.8436 -1231.31 ENERGY: 3291200 6362.0730 12189.2935 5042.3423 260.5252 -113203.0998 997.0995 0.8294 0.0000 35176.3232 -53174.6137 308.1931 -88350.9369 -52981.3477 307.9530 -11813.5996 407.0789 454221.0217 7.2288 8.7705 SMD 3291300 -20.9514 -8.16492 -25.8832 0 0 -114.768 PRESSURE: 3291300 -11494.1 252.946 -295.416 252.946 -12259.4 62.2684 -308.162 52.2809 -13775.5 GPRESSURE: 3291300 508.13 102.708 -50.8393 273.147 120.728 224.449 -189.775 206.177 -1478.94 PRESSAVG: 3291300 805.686 -6.76491 -64.8166 -6.76491 487.075 -16.9971 -73.8432 -26.2804 -1275.27 GPRESSAVG: 3291300 798.623 -0.690025 -61.5031 4.77903 481.095 -0.172751 -80.0773 -29.5591 -1257.1 ENERGY: 3291300 6380.5638 12273.1220 4938.8073 248.3803 -113234.2090 1063.0026 0.7221 0.0000 35084.6474 -53244.9633 307.3899 -88329.6108 -53055.3843 308.5770 -12509.6466 -283.3601 454817.7008 5.8303 7.5382 SMD 3291400 -20.3401 -8.02418 -25.2651 0 0 -157.779 PRESSURE: 3291400 -11129.5 28.407 35.5289 28.407 -11786.6 -121.029 14.9596 -130.607 -13646.8 GPRESSURE: 3291400 895.309 90.3357 137.279 83.4544 439.532 -35.9694 110.489 -2.01645 -1234.13 PRESSAVG: 3291400 806.403 13.7991 -1.7296 13.7991 515.901 83.3737 -18.2941 75.8133 -1371.96 GPRESSAVG: 3291400 815.645 15.3712 -5.05817 -7.31957 511.087 79.8572 -21.4848 80.6165 -1379 ENERGY: 3291400 6378.8239 12186.3984 5044.5740 242.5314 -113474.4618 1160.1261 1.0766 0.0000 35097.2597 -53363.6716 307.5004 -88460.9314 -53173.0902 308.1364 -12187.6444 33.5719 455246.4790 -16.5529 -17.4211 SMD 3291500 -20.7229 -7.5006 -25.5106 0 0 -140.79 PRESSURE: 3291500 -11359.6 -176.106 -344.946 -176.106 -11284.6 29.9853 -366.832 15.1208 -13788.5 GPRESSURE: 3291500 715.214 -221.956 -206.5 -54.3818 825.968 -38.6757 -101.47 71.3632 -1599.5 PRESSAVG: 3291500 721.815 -48.242 -80.968 -48.242 660.977 98.6954 -101.298 86.5868 -1344.41 GPRESSAVG: 3291500 718.845 -63.8592 -73.1586 -32.199 664.596 96.8299 -100.634 83.0035 -1343.29 ENERGY: 3291500 6471.4189 12205.8416 4985.4327 244.3422 -113249.6330 1056.5325 1.5788 0.0000 34918.7102 -53365.7762 305.9360 -88284.4864 -53183.0015 307.1563 -12144.2423 -19.4407 455644.8164 12.7955 13.3837 SMD 3291600 -21.0252 -7.47944 -25.3129 0 0 -154.601 PRESSURE: 3291600 -11659.3 -161.213 -204.94 -161.213 -11858.5 52.7537 -229.834 34.2219 -13776.2 GPRESSURE: 3291600 677.278 -246.705 -32.011 -187.844 422.779 -21.8345 62.8148 0.504258 -1650.31 PRESSAVG: 3291600 749.726 -15.6481 -52.8397 -15.6481 656.872 60.705 -76.1796 44.0847 -1355.64 GPRESSAVG: 3291600 745.565 -2.92808 -52.4513 -20.2126 660.527 55.5633 -76.4885 40.7846 -1349.73 ENERGY: 3291600 6393.3854 12135.1657 5004.5573 244.0312 -113653.9090 1262.8774 1.9644 0.0000 35210.1260 -53401.8015 308.4892 -88611.9275 -53216.9835 307.2089 -12431.3031 -183.4162 454679.1740 16.9841 18.7873 SMD 3291700 -21.4158 -7.76817 -24.8505 0 0 -186.796 PRESSURE: 3291700 -11347.7 -225.877 -360.829 -225.877 -12036.1 401.281 -374.398 390.035 -13919.6 GPRESSURE: 3291700 699.676 -233.752 -180.954 -79.833 97.7554 225.952 -255.319 310.49 -1558.17 PRESSAVG: 3291700 724.046 -16.5142 62.6397 -16.5142 513.693 -12.4766 43.0767 -28.5806 -1238.13 GPRESSAVG: 3291700 721.522 -18.6969 51.3476 -15.1931 513.269 -2.79658 45.0311 -11.7573 -1236.91 ENERGY: 3291700 6374.8298 12365.2436 4972.8577 245.5619 -113435.3713 986.5477 1.1965 0.0000 35049.9159 -53439.2182 307.0856 -88489.1341 -53260.5178 307.5473 -12434.4633 -253.5788 454176.1549 -0.1287 -0.7073 SMD 3291800 -21.8207 -8.0084 -25.3051 0 0 -155.276 PRESSURE: 3291800 -11140.9 -150.867 126.325 -150.867 -11431.3 214.938 116.016 213.978 -13605.8 GPRESSURE: 3291800 879.14 -160.667 278.769 36.2796 676.92 124.498 113.861 259.994 -1482.94 PRESSAVG: 3291800 853.529 -75.4481 -86.0451 -75.4481 543.972 157.002 -102.983 148.44 -1325.06 GPRESSAVG: 3291800 852.939 -77.2898 -80.5531 -76.0404 538.902 156.169 -113.502 131.441 -1324.15 ENERGY: 3291800 6331.7724 12316.2580 4979.7935 256.2356 -113112.7664 983.5670 0.5758 0.0000 34790.6683 -53453.8957 304.8142 -88244.5640 -53271.6621 307.4879 -12059.3126 24.3735 454501.7376 24.1456 22.5641 SMD 3291900 -21.8559 -8.34814 -25.4348 0 0 -146.338 PRESSURE: 3291900 -11258.5 -429.604 87.3721 -429.604 -11452.4 -19.1213 63.8655 -20.4771 -13184.8 GPRESSURE: 3291900 922.216 -22.4578 328.525 -41.8405 686.623 59.3972 176.922 47.775 -952.834 PRESSAVG: 3291900 725.074 -63.5791 41.3381 -63.5791 399.209 22.3677 29.9665 21.5461 -1142.17 GPRESSAVG: 3291900 726.572 -68.2319 42.4378 -57.9312 402.372 20.782 31.2467 26.2201 -1147 ENERGY: 3291900 6314.9937 12077.2847 4966.9909 248.6871 -113653.8528 1341.1137 1.7379 0.0000 35224.2933 -53478.7515 308.6134 -88703.0448 -53294.9083 307.8117 -11965.2438 218.6685 453546.7996 -5.9638 -6.0195 SMD 3292000 -21.8206 -8.10228 -25.7484 0 0 -124.617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3292000 -11278.2 46.1742 51.5915 46.1742 -11726.5 -104.789 29.1323 -100.331 -13534.5 GPRESSURE: 3292000 1062.47 -153.553 66.0731 -71.2954 445.613 27.9132 74.5732 187.048 -1127.1 PRESSAVG: 3292000 779.946 -121.901 33.9263 -121.901 446.998 -86.5636 11.6847 -85.2343 -1298.01 GPRESSAVG: 3292000 783.408 -116.01 35.5197 -132.847 456.105 -90.7099 17.1852 -83.2366 -1299.04 TIMING: 3292000 CPU: 76602.2, 0.0233698/step Wall: 76602.2, 0.0233698/step, 17.5793 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3292000 6343.2065 12272.2865 4980.8415 258.1820 -113511.2762 1109.4385 1.3313 0.0000 35064.5959 -53481.3940 307.2142 -88545.9899 -53302.5129 307.8765 -12179.7346 126.9935 454441.3638 -23.6877 -19.8439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3292000 WRITING COORDINATES TO DCD FILE AT STEP 3292000 WRITING COORDINATES TO RESTART FILE AT STEP 3292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3292000 FINISHED WRITING RESTART VELOCITIES SMD 3292100 -22.26 -8.12006 -25.7549 0 0 -124.238 PRESSURE: 3292100 -11322 189.476 275.042 189.476 -11748.2 -52.5727 254.62 -41.57 -13870.8 GPRESSURE: 3292100 859.415 34.7623 -73.8865 -47.2026 320.817 -6.54726 305.706 34.5927 -1422.68 PRESSAVG: 3292100 796.486 -69.8139 20.3407 -69.8139 508.429 -30.8805 -3.85274 -20.3703 -1241.66 GPRESSAVG: 3292100 794.496 -79.756 14.1542 -73.8794 510.313 -34.7596 -8.23243 -9.38531 -1248.23 ENERGY: 3292100 6376.9491 12184.0064 5000.7176 236.8467 -113415.8250 1247.9827 2.0112 0.0000 34961.9833 -53405.3280 306.3152 -88367.3113 -53220.7669 307.2791 -12313.6666 -80.8177 454791.8109 21.0845 18.8612 SMD 3292200 -22.592 -8.07893 -25.7587 0 0 -124.044 PRESSURE: 3292200 -11474.8 -328.393 -65.6015 -328.393 -11656.3 -22.0145 -91.0289 -18.3795 -13804.2 GPRESSURE: 3292200 642.879 -150.17 20.6475 -265.988 632.634 49.9902 -17.7785 209.243 -1319.96 PRESSAVG: 3292200 764.586 -33.3349 -23.1983 -33.3349 546.275 -101.63 -47.0947 -95.3073 -1331.95 GPRESSAVG: 3292200 765.453 -28.9914 -24.537 -14.6965 530.868 -88.5434 -45.7511 -104.171 -1323.14 ENERGY: 3292200 6344.7259 12207.6476 5067.7965 250.2471 -113606.8750 1224.5025 1.1817 0.0000 35080.6233 -53430.1505 307.3546 -88510.7737 -53248.4195 307.9725 -12311.7677 -14.8144 454615.4549 -7.0290 -8.9390 LDB: ============= START OF LOAD BALANCING ============== 76651.2 LDB: ============== END OF LOAD BALANCING =============== 76651.2 SMD 3292300 -22.0778 -8.20461 -25.7361 0 0 -125.678 PRESSURE: 3292300 -11512.8 -124.459 339.079 -124.459 -11994.6 -164.955 305.964 -164.81 -14230.5 GPRESSURE: 3292300 562.683 20.9722 316.892 9.7183 215.555 -212.512 320.619 -44.238 -1677.57 PRESSAVG: 3292300 797.053 84.9165 114.254 84.9165 537.653 62.8157 82.5227 66.523 -1347.14 GPRESSAVG: 3292300 793.488 88.1999 113.977 75.7145 541.156 64.0199 85.2327 57.9996 -1344.7 ENERGY: 3292300 6422.0048 12181.5591 5005.8245 249.9906 -113564.1401 1275.5682 1.9839 0.0000 35059.3051 -53367.9038 307.1678 -88427.2089 -53182.9695 308.3292 -12579.2852 -299.7787 454731.9375 -4.1432 -3.3515 LDB: ============= START OF LOAD BALANCING ============== 76653.5 LDB: TIME 76653.5 LOAD: AVG 1.54384 MAX 1.6099 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26122 LDB: TIME 76653.5 LOAD: AVG 1.54384 MAX 1.6099 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26122 LDB: ============== END OF LOAD BALANCING =============== 76653.5 SMD 3292400 -21.3541 -8.22223 -25.4893 0 0 -142.897 PRESSURE: 3292400 -10992.4 -374.37 21.4759 -374.37 -11096.8 83.7481 1.57008 87.43 -13197 GPRESSURE: 3292400 1025.66 -240.866 186.659 -338.658 828.229 -40.6606 86.4299 158.369 -1040.29 PRESSAVG: 3292400 797.238 37.8297 37.4224 37.8297 435.695 52.022 6.86208 54.5273 -1199.19 GPRESSAVG: 3292400 808.948 39.75 47.5382 29.8687 433.721 47.9498 4.17534 63.2066 -1210.11 ENERGY: 3292400 6276.8771 12266.4062 5024.9517 235.4757 -113135.0068 979.6159 0.7151 0.0000 34994.9894 -53355.9757 306.6043 -88350.9651 -53167.7170 308.4684 -11762.0440 271.1996 455191.9649 11.2465 10.8526 SMD 3292500 -21.1328 -8.38248 -25.7208 0 0 -126.882 PRESSURE: 3292500 -11549.4 -403.903 37.1893 -403.903 -11820.5 -773.026 15.9155 -755.297 -13591.8 GPRESSURE: 3292500 624.876 -127.306 74.6753 -256.166 393.983 -467.933 28.5901 -513.63 -1268.32 PRESSAVG: 3292500 829.748 -19.1979 23.7057 -19.1979 487.183 -44.187 1.53351 -33.5066 -1333.73 GPRESSAVG: 3292500 816.369 -21.3372 22.4211 -5.27468 498.124 -39.0667 4.67884 -30.3496 -1329.58 ENERGY: 3292500 6396.1472 12164.3389 5003.0742 267.0447 -113503.4428 1179.8248 1.2545 0.0000 35094.7490 -53397.0094 307.4784 -88491.7584 -53209.0509 307.4219 -12320.5583 -83.1525 454254.1445 -5.6014 -5.0283 SMD 3292600 -22.0648 -8.20373 -25.56 0 0 -138.122 PRESSURE: 3292600 -10931.3 -320.843 106.421 -320.843 -11391.7 -243.336 99.3216 -221.925 -13067 GPRESSURE: 3292600 1246.41 -120.924 121.335 -109.844 989.209 -230.644 162.337 -182.757 -909.329 PRESSAVG: 3292600 759.129 -66.989 24.8205 -66.989 639.93 -37.7911 8.2828 -18.8313 -1347.77 GPRESSAVG: 3292600 772.311 -64.8563 19.4485 -76.8263 633.696 -50.9437 11.4593 -27.007 -1349.12 ENERGY: 3292600 6352.1598 12002.4334 5023.7566 266.7801 -113724.6487 1432.3755 1.5127 0.0000 35225.2673 -53420.3632 308.6219 -88645.6305 -53228.0242 308.5391 -11796.6724 442.0969 454280.1798 17.0966 18.9607 SMD 3292700 -22.2177 -8.10563 -25.824 0 0 -119.853 PRESSURE: 3292700 -11091.2 -117.048 -110.931 -117.048 -11676.1 -187.5 -120.547 -170.093 -13643.8 GPRESSURE: 3292700 817.56 -95.5277 -185.147 5.05108 557.066 55.0171 -98.9526 -327.327 -1334.39 PRESSAVG: 3292700 778.847 92.2709 -22.2721 92.2709 538.934 -68.24 -27.7179 -45.8229 -1353.23 GPRESSAVG: 3292700 780.505 85.3366 -18.8207 95.0593 537.787 -61.9478 -28.434 -42.4578 -1357.88 ENERGY: 3292700 6291.8275 12163.1834 5014.9787 256.7802 -113722.1581 1400.8939 1.2111 0.0000 35187.9589 -53405.3245 308.2950 -88593.2834 -53218.4922 307.3996 -12137.0421 13.4117 454621.6425 -11.8164 -13.1958 SMD 3292800 -21.7821 -8.30366 -25.5707 0 0 -137.518 PRESSURE: 3292800 -11580.6 246.67 114.824 246.67 -11781.5 -232.944 102.112 -219.802 -13928.4 GPRESSURE: 3292800 789.943 187.496 -14.8608 306.031 517.989 -50.1983 115.609 -71.4383 -1610.9 PRESSAVG: 3292800 797.559 65.6895 -12.1055 65.6895 515.784 -7.54427 -27.4562 8.78735 -1307.7 GPRESSAVG: 3292800 794.318 72.2375 -13.6812 59.8212 513.957 -6.81712 -23.8031 2.22019 -1301.04 ENERGY: 3292800 6464.5443 12092.6093 5061.4551 242.8327 -113419.9967 1256.1708 0.8708 0.0000 35032.8584 -53268.6551 306.9361 -88301.5135 -53090.8746 307.6732 -12430.1647 -100.9898 456353.3945 1.8798 2.4100 SMD 3292900 -21.9418 -8.23311 -25.4523 0 0 -145.816 PRESSURE: 3292900 -11851.9 83.8025 12.7287 83.8025 -11789.8 3.99662 -6.06426 24.012 -13844.7 GPRESSURE: 3292900 593.43 -102.061 -52.7337 -9.45799 660.078 -40.4218 -58.4227 44.4253 -1524.79 PRESSAVG: 3292900 672.927 81.8288 -48.7161 81.8288 641.574 13.1732 -64.9273 29.6704 -1280.33 GPRESSAVG: 3292900 670.873 79.4687 -36.6038 87.7011 648.716 11.9339 -79.8667 38.2994 -1278.54 ENERGY: 3292900 6331.0287 12266.2124 4976.9438 212.1724 -113456.6307 1154.1791 1.4389 0.0000 35165.9793 -53348.6762 308.1024 -88514.6554 -53158.0261 308.1460 -12495.4634 -90.4268 456598.7561 11.3897 13.6827 SMD 3293000 -21.9241 -8.34456 -25.4839 0 0 -143.686 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3293000 -11981.1 377.677 -225.357 377.677 -11568.5 194.085 -241.555 203.121 -13761.7 GPRESSURE: 3293000 360.758 42.046 -236.32 49.6093 715.877 188.109 -159.097 78.831 -1357.52 PRESSAVG: 3293000 682.397 113.202 3.63681 113.202 636.735 64.3972 -15.874 80.007 -1304.89 GPRESSAVG: 3293000 685.744 114.718 6.73972 120.055 629.966 63.9633 -6.44824 80.9606 -1317.37 TIMING: 3293000 CPU: 76625.4, 0.0231934/step Wall: 76625.4, 0.0231934/step, 17.4401 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3293000 6301.9619 12145.5772 5005.6335 269.7972 -113488.0958 1224.2085 1.3212 0.0000 35169.9530 -53369.6433 308.1373 -88539.5963 -53180.6964 307.9330 -12437.1003 -93.6270 455999.1618 4.7461 -0.5526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3293000 WRITING COORDINATES TO DCD FILE AT STEP 3293000 WRITING COORDINATES TO RESTART FILE AT STEP 3293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3293000 FINISHED WRITING RESTART VELOCITIES SMD 3293100 -21.6554 -8.18045 -25.5056 0 0 -142.254 PRESSURE: 3293100 -11797 322.994 -120.3 322.994 -11705.2 358.22 -134.704 361.509 -13381.2 GPRESSURE: 3293100 501.494 283.791 8.66269 118.355 684.739 257.925 -59.6608 296.898 -1218.72 PRESSAVG: 3293100 646.673 80.2174 50.6724 80.2174 694.472 49.6784 34.9976 56.8269 -1281.2 GPRESSAVG: 3293100 644.095 70.3877 34.186 69.404 696.047 47.5992 38.7775 59.4078 -1276.8 ENERGY: 3293100 6411.9994 12223.3308 5003.1118 251.5023 -113628.4119 1421.4077 1.1945 0.0000 35043.4443 -53272.4211 307.0289 -88315.8654 -53087.7650 307.9812 -12294.4483 -10.8289 455724.9893 19.9831 21.1129 SMD 3293200 -21.1802 -8.3169 -25.5522 0 0 -139.082 PRESSURE: 3293200 -11610.9 208.133 257.315 208.133 -11932.4 326.166 247.726 317.558 -13841.7 GPRESSURE: 3293200 643.073 21.9776 238.621 -70.2681 196.564 54.2638 45.1626 60.1408 -1610.72 PRESSAVG: 3293200 802.991 106.977 -85.2693 106.977 624.42 22.3414 -99.7441 18.4908 -1398.45 GPRESSAVG: 3293200 801.763 103.692 -85.1916 104.009 616.061 17.2172 -102.717 8.7324 -1388.92 ENERGY: 3293200 6362.9906 12202.2744 5009.2548 259.3573 -113576.2552 1246.5882 0.7285 0.0000 35285.4117 -53209.6497 309.1488 -88495.0614 -53022.7753 308.7592 -12461.6744 -257.0290 456421.8179 9.6543 9.6349 SMD 3293300 -21.3222 -8.37495 -25.2209 0 0 -162.17 PRESSURE: 3293300 -11901.7 374.36 -399.393 374.36 -11120.5 134.385 -420.034 136.63 -13695.4 GPRESSURE: 3293300 334.054 137.796 -148.446 129.739 638.046 131.881 -260.367 -30.8077 -1701.2 PRESSAVG: 3293300 590.64 106.076 43.1313 106.076 576.587 -14.4663 27.6451 -16.8947 -1237.85 GPRESSAVG: 3293300 595.141 114.77 43.8108 112.179 578.468 -5.79566 35.3633 -6.15554 -1251.26 ENERGY: 3293300 6368.3562 12158.8934 5033.2136 267.3612 -113530.8831 1114.9440 0.8207 0.0000 35378.2228 -53209.0712 309.9620 -88587.2940 -53022.9957 309.3826 -12239.2335 -243.0337 455340.6510 -23.5401 -25.8843 SMD 3293400 -21.2495 -8.43724 -25.2828 0 0 -157.938 PRESSURE: 3293400 -11066.7 9.91261 -136.319 9.91261 -11304.4 269.007 -163.591 270.884 -12940.8 GPRESSURE: 3293400 1141.69 -128.667 6.28105 -80.7678 933.014 303.596 -149.549 51.5244 -875.603 PRESSAVG: 3293400 757.23 44.2693 40.6715 44.2693 530.422 39.6995 21.516 43.1092 -1312.33 GPRESSAVG: 3293400 750.51 41.5326 46.6909 51.3884 534.85 45.4925 7.62881 41.0877 -1302.85 ENERGY: 3293400 6444.6397 12163.9572 5037.4741 240.9897 -113612.1910 1536.5124 1.2887 0.0000 35091.0555 -53096.2738 307.4460 -88187.3293 -52916.0375 308.0519 -11770.6460 399.7005 454978.8564 -8.2249 -5.8316 SMD 3293500 -21.6744 -8.45105 -25.5007 0 0 -142.868 PRESSURE: 3293500 -11320.7 -392.479 -134.199 -392.479 -11551.5 157.215 -164.247 161.013 -13466.9 GPRESSURE: 3293500 873.554 -136.618 -131.408 -199.86 645.079 -30.732 -263.18 -20.8605 -1223.64 PRESSAVG: 3293500 685.518 4.06093 -19.4595 4.06093 498.004 93.8961 -46.2545 98.2794 -1258.52 GPRESSAVG: 3293500 690.294 9.33538 -22.0151 7.68591 502.912 92.8122 -40.8537 79.4279 -1258.27 ENERGY: 3293500 6441.9648 12291.1343 5087.1849 268.7736 -113631.0765 1448.5721 2.5594 0.0000 35052.2358 -53038.6516 307.1059 -88090.8874 -52859.8799 308.6246 -12113.0311 98.3324 456017.6358 -24.9990 -21.6878 SMD 3293600 -21.3309 -8.65621 -25.8194 0 0 -120.798 PRESSURE: 3293600 -11135.1 -169.623 67.6758 -169.623 -11260.3 -347.572 36.2529 -341.914 -12760.4 GPRESSURE: 3293600 1227.36 -98.4932 -84.5993 28.9921 857.42 -238.199 -51.7788 -183.572 -500.338 PRESSAVG: 3293600 655.664 -75.4996 36.5533 -75.4996 480.575 15.2512 7.93063 21.5923 -1153.24 GPRESSAVG: 3293600 649.76 -70.5139 40.2837 -88.7568 482.189 5.93139 4.97585 32.1447 -1153.47 ENERGY: 3293600 6321.3280 12061.2901 5029.7810 250.9357 -113792.1393 1614.0067 2.0682 0.0000 35527.5323 -52985.1973 311.2701 -88512.7296 -52795.3484 309.4420 -11718.6422 528.1465 455159.0990 -5.6668 -7.1734 SMD 3293700 -20.9307 -8.93577 -25.5042 0 0 -142.762 PRESSURE: 3293700 -12060.7 -69.7636 -56.3256 -69.7636 -12355.6 -21.5556 -74.4126 -14.9379 -13598.9 GPRESSURE: 3293700 382.35 108.567 -37.3122 225.044 79.7382 48.5616 31.56 162.647 -1262.95 PRESSAVG: 3293700 693.351 11.9353 101.84 11.9353 492.494 9.64775 77.5795 16.1989 -1215.02 GPRESSAVG: 3293700 694.368 7.31074 100.274 18.8335 489.708 17.8899 86.2307 23.8056 -1218.41 ENERGY: 3293700 6397.7395 12334.5609 4989.2947 235.9303 -113609.7703 1239.3794 1.0854 0.0000 35446.9663 -52964.8138 310.5643 -88411.7801 -52773.1389 309.5454 -12671.7369 -266.9528 456523.4683 -9.7253 -11.4440 SMD 3293800 -21.0409 -8.7017 -25.7824 0 0 -123.509 PRESSURE: 3293800 -11870.1 -183.78 78.0483 -183.78 -12157.9 187.392 72.7618 193.514 -13631.8 GPRESSURE: 3293800 356.094 -299.495 234.202 -97.1639 -6.16506 51.0642 61.7802 27.3011 -1687.46 PRESSAVG: 3293800 726.703 -29.302 30.3609 -29.302 628.67 64.3523 21.9839 71.2377 -1291.23 GPRESSAVG: 3293800 733.845 -36.075 31.8207 -28.0872 619.987 56.6192 15.2987 63.7286 -1295.8 ENERGY: 3293800 6428.6310 12378.9595 5027.8381 260.2542 -113328.7279 1162.9325 0.3093 0.0000 35196.6587 -52873.1447 308.3712 -88069.8034 -52680.1126 310.1732 -12553.2476 -445.8451 456514.8725 21.3792 19.3441 SMD 3293900 -21.9087 -8.78258 -25.8699 0 0 -117.494 PRESSURE: 3293900 -11017.6 -158.403 1.00795 -158.403 -10996.9 -378.431 -4.28593 -371.719 -12462.8 GPRESSURE: 3293900 1248.73 -54.4991 60.7157 46.2478 1198.48 -355.762 -6.41612 -251.256 -595.543 PRESSAVG: 3293900 683.353 -37.3753 154.623 -37.3753 539.276 -43.164 151.056 -36.7318 -1223.87 GPRESSAVG: 3293900 673.178 -31.8848 146.963 -47.3911 542.135 -43.169 151.772 -28.5197 -1225.37 ENERGY: 3293900 6418.7196 12201.4281 5062.0609 261.4327 -113758.9313 1544.1621 0.4542 0.0000 35388.7985 -52881.8752 310.0546 -88270.6737 -52695.0517 310.1595 -11492.4134 617.2232 454590.6219 -0.4137 -3.3518 SMD 3294000 -21.6803 -8.78822 -25.305 0 0 -156.818 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3294000 -11365 -57.7336 184.063 -57.7336 -11531.5 260.576 186.696 260.127 -13310.8 GPRESSURE: 3294000 718.877 179.583 -0.98389 142.509 685.112 186.849 -15.58 302.179 -1440.77 PRESSAVG: 3294000 585.965 -7.72476 -12.0421 -7.72476 531.954 3.99367 -15.134 6.46993 -1156.33 GPRESSAVG: 3294000 576.652 -0.170389 -19.2002 2.67617 544.374 4.85497 -8.86502 2.17116 -1150.08 TIMING: 3294000 CPU: 76648.7, 0.0233059/step Wall: 76648.7, 0.0233059/step, 17.5182 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3294000 6376.8318 12184.0402 5001.8728 241.8799 -113257.9203 1173.3211 0.3652 0.0000 35284.5482 -52995.0611 309.1413 -88279.6093 -52806.1563 309.7670 -12069.0964 -12.2614 455635.2310 -12.8023 -9.6836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3294000 WRITING COORDINATES TO DCD FILE AT STEP 3294000 WRITING COORDINATES TO RESTART FILE AT STEP 3294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3294000 FINISHED WRITING RESTART VELOCITIES SMD 3294100 -21.5721 -8.36139 -25.5209 0 0 -141.884 PRESSURE: 3294100 -11131.2 101.351 142.725 101.351 -11391.7 -169.41 135.575 -177.886 -12924.7 GPRESSURE: 3294100 686.65 143.429 51.8598 120.468 643.925 -93.4951 -49.3358 -99.1198 -691.803 PRESSAVG: 3294100 687.721 -20.8822 -22.1682 -20.8822 486.8 -1.12828 -24.9766 -4.31887 -1200.15 GPRESSAVG: 3294100 701.764 -19.3416 -11.4862 -25.4724 471.967 -10.6924 -34.3366 2.66765 -1201.84 ENERGY: 3294100 6347.2608 12200.0728 5009.0805 235.7258 -113634.5463 1247.8655 0.5016 0.0000 35597.8951 -52996.1442 311.8866 -88594.0392 -52804.0034 309.8714 -11815.8827 212.9241 454467.0447 -8.5445 -9.3701 SMD 3294200 -21.5696 -8.4053 -25.5152 0 0 -142.346 PRESSURE: 3294200 -11438.6 -98.6046 203.938 -98.6046 -11651.4 -40.2457 193.57 -46.8629 -13517.3 GPRESSURE: 3294200 496.673 77.9607 226.008 66.8117 644.617 236.964 314.68 199.349 -1272.15 PRESSAVG: 3294200 662.484 -37.0712 45.4514 -37.0712 551.002 -10.8517 37.8964 -17.7708 -1188.59 GPRESSAVG: 3294200 664.371 -48.2753 47.089 -33.261 557.27 -1.33136 49.6267 -14.6227 -1187.31 ENERGY: 3294200 6419.6202 12274.9084 5027.5285 253.8418 -113137.8194 1126.3337 0.5316 0.0000 35102.2086 -52932.8466 307.5437 -88035.0552 -52742.2427 309.3491 -12202.4464 -43.6189 455522.1025 8.2997 11.4431 SMD 3294300 -22.0071 -8.26388 -25.6893 0 0 -130.319 PRESSURE: 3294300 -12576.7 -140.702 11.0672 -140.702 -12475.4 76.5954 7.29106 67.0946 -14063.5 GPRESSURE: 3294300 -49.8175 11.7058 177.81 22.191 85.8102 83.9453 212.63 193.493 -1781.84 PRESSAVG: 3294300 706.714 62.1251 54.6093 62.1251 512.122 16.5279 45.5346 4.53651 -1190.65 GPRESSAVG: 3294300 706.907 64.4925 55.8283 61.3514 518.341 20.7545 44.4733 -10.7838 -1185.35 ENERGY: 3294300 6520.8117 12170.1732 5018.4156 261.8358 -113456.7403 1273.3860 0.3974 0.0000 35328.7136 -52883.0070 309.5282 -88211.7206 -52697.9746 309.3137 -13038.5211 -581.9477 454959.7018 9.3956 13.3001 SMD 3294400 -21.7023 -8.64336 -25.5117 0 0 -142.731 PRESSURE: 3294400 -11504.9 51.005 -62.5672 51.005 -11595.8 60.8954 -57.7794 49.4302 -13341.7 GPRESSURE: 3294400 994.386 93.9082 119.821 129.657 864.104 -69.1508 307.272 199.802 -851.466 PRESSAVG: 3294400 692.166 -42.499 31.0746 -42.499 494.515 54.3304 32.2624 45.6782 -1138.62 GPRESSAVG: 3294400 682.23 -36.6711 32.4648 -52.1169 494.78 44.0964 25.8501 60.6747 -1143.07 ENERGY: 3294400 6467.1274 12116.1207 5044.3122 251.7605 -113153.1893 1094.4476 0.6533 0.0000 35317.3319 -52861.4356 309.4285 -88178.7675 -52676.1453 309.6947 -12147.4579 335.6745 454716.6557 16.0204 11.3139 SMD 3294500 -21.9282 -8.41358 -26.0665 0 0 -104.255 PRESSURE: 3294500 -11344.7 -30.3618 -105.201 -30.3618 -11759.8 455.701 -105.843 449.388 -13743.7 GPRESSURE: 3294500 882.747 31.2407 98.1451 190.555 379.932 365.461 75.4767 422.063 -1606.51 PRESSAVG: 3294500 764.387 -82.1899 156.307 -82.1899 438.31 10.2108 161.937 0.088239 -1238.6 GPRESSAVG: 3294500 762.195 -80.044 146.567 -76.3091 426.176 16.7463 172.566 -15.1882 -1245.78 ENERGY: 3294500 6463.9941 12351.2821 5072.4301 264.1865 -112997.6056 1080.6205 0.5050 0.0000 34804.8915 -52959.6958 304.9388 -87764.5872 -52781.0996 308.7765 -12282.7144 -114.6105 455140.1814 -11.9681 -19.1345 SMD 3294600 -21.8462 -8.29774 -25.9589 0 0 -111.8 PRESSURE: 3294600 -11090.8 242.028 -325.362 242.028 -12267.7 282.209 -326.555 276.612 -13624.8 GPRESSURE: 3294600 791.882 98.7238 -319.015 60.0991 -86.0168 236.534 -118.98 260.289 -1478.11 PRESSAVG: 3294600 795.462 7.52349 38.0675 7.52349 351.878 13.6212 34.4313 8.27243 -1232.39 GPRESSAVG: 3294600 801.024 4.56667 35.4171 13.0429 357.072 9.01016 38.2056 16.9729 -1223.42 ENERGY: 3294600 6385.4673 12330.8327 5042.0321 260.1564 -113325.7222 1101.2042 0.3626 0.0000 35228.8483 -52976.8186 308.6533 -88205.6668 -52791.8439 309.0578 -12327.7556 -257.4161 455875.2417 -28.3494 -21.7737 SMD 3294700 -21.6845 -8.26651 -25.5206 0 0 -142.32 PRESSURE: 3294700 -11063.5 201.292 -174.669 201.292 -11681.8 -55.906 -189.105 -59.1579 -13118.1 GPRESSURE: 3294700 1080.26 40.1266 -42.7633 39.0858 713.89 151.046 -147.178 67.0958 -987.255 PRESSAVG: 3294700 842.219 -6.5884 57.6446 -6.5884 454.544 -47.6806 49.1502 -52.7003 -1275.99 GPRESSAVG: 3294700 836.535 -20.9644 57.3546 -8.77909 459.048 -35.2636 38.4124 -54.5625 -1284.26 ENERGY: 3294700 6441.1102 12293.6053 5038.7860 238.6117 -113653.4846 1414.4907 1.8074 0.0000 35364.1261 -52860.9472 309.8385 -88225.0733 -52672.6753 309.7384 -11954.4702 268.9649 455092.9896 6.9254 3.7731 SMD 3294800 -21.0768 -8.29376 -25.6769 0 0 -131.533 PRESSURE: 3294800 -11200.5 -23.9881 278.704 -23.9881 -11544.5 -79.8278 274.033 -78.4763 -13784 GPRESSURE: 3294800 888.164 130.161 178.801 -93.4374 632.389 126.603 387.463 -165.217 -1282.83 PRESSAVG: 3294800 772.95 7.79254 -3.99751 7.79254 461.179 41.8726 -15.3068 39.7335 -1218.96 GPRESSAVG: 3294800 787.962 17.1209 5.85236 3.89614 456.975 29.445 -14.28 35.9995 -1219.74 ENERGY: 3294800 6442.4251 12260.9180 5040.0377 240.4539 -113499.3990 1361.4288 1.0219 0.0000 35355.0518 -52798.0618 309.7590 -88153.1136 -52611.4641 310.3460 -12176.3524 79.2394 456070.4742 5.0579 8.3982 SMD 3294900 -21.47 -8.41338 -25.2102 0 0 -164.023 PRESSURE: 3294900 -11816.8 -203.2 -110.311 -203.2 -11930.9 -76.7943 -108.273 -80.1976 -13481.7 GPRESSURE: 3294900 240.466 -195.57 86.3703 -115.09 213.927 98.0273 213.435 -155.943 -1156.07 PRESSAVG: 3294900 790.801 -118.564 145.485 -118.564 599.6 17.3397 146.621 20.989 -1363.08 GPRESSAVG: 3294900 789.033 -109.444 133.913 -114.337 601.56 22.8873 144.844 23.9084 -1356.48 ENERGY: 3294900 6447.9568 12237.3110 5090.8482 265.3431 -113340.8570 1107.9099 0.4162 0.0000 35341.5457 -52849.5261 309.6406 -88191.0717 -52666.0889 309.8403 -12409.7962 -233.8923 454966.1207 9.1063 11.3718 SMD 3295000 -21.9728 -8.45694 -25.4231 0 0 -149.302 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3295000 -11666.9 5.50602 58.6959 5.50602 -11330 -50.2386 63.2625 -67.9276 -13344.9 GPRESSURE: 3295000 912.639 -70.087 193.639 -19.6818 1060.51 0.14389 257.432 -85.9669 -811.468 PRESSAVG: 3295000 735.043 -65.2897 -0.334718 -65.2897 526.065 13.7932 2.06753 4.90744 -1226.92 GPRESSAVG: 3295000 731.916 -73.7629 9.94866 -64.5074 530.728 15.096 -7.95141 -1.60145 -1232.27 TIMING: 3295000 CPU: 76672, 0.0233238/step Wall: 76672, 0.0233238/step, 17.5253 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3295000 6460.8285 12308.6662 5048.1979 253.0930 -113506.2110 1312.0916 0.7085 0.0000 35247.6512 -52874.9743 308.8180 -88122.6254 -52686.0972 310.2705 -12113.9133 387.2272 454293.8861 11.3959 10.1236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3295000 WRITING COORDINATES TO DCD FILE AT STEP 3295000 WRITING COORDINATES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART VELOCITIES SMD 3295100 -21.5676 -7.98646 -25.127 0 0 -169.945 PRESSURE: 3295100 -12214.3 -471.109 -233.993 -471.109 -11638 143.212 -241.224 128.961 -13717.4 GPRESSURE: 3295100 30.8413 -427.872 -158.848 -249.189 396.964 43.8282 -52.8919 243.082 -1440.58 PRESSAVG: 3295100 660.818 -69.9739 49.8354 -69.9739 421.772 153.2 51.4213 136.074 -1136.38 GPRESSAVG: 3295100 654.547 -74.994 47.047 -73.2234 423.74 148.718 59.0096 140.275 -1134.6 ENERGY: 3295100 6369.7376 12297.2316 5030.2306 255.1049 -113113.5814 1008.9199 0.6157 0.0000 35305.3059 -52846.4351 309.3231 -88151.7410 -52654.4333 309.8856 -12523.2444 -337.5914 456013.5860 -17.9305 -18.7707 SMD 3295200 -21.6171 -8.0103 -25.1909 0 0 -165.577 PRESSURE: 3295200 -11299.8 -72.993 -212.581 -72.993 -11453.5 132.815 -221.742 113.557 -13245.6 GPRESSURE: 3295200 643.6 -100.28 -31.5755 -27.3409 726.67 134.732 -79.2916 111.747 -1290.81 PRESSAVG: 3295200 651.756 -130.418 -30.0842 -130.418 512.473 72.8247 -36.7977 53.0825 -1136.15 GPRESSAVG: 3295200 650.419 -123.773 -32.172 -121.64 510.139 74.512 -40.2363 57.8684 -1137.17 ENERGY: 3295200 6439.1473 12432.3831 5055.0335 271.5830 -113430.3683 1252.3933 1.2187 0.0000 35190.9335 -52787.6761 308.3211 -87978.6096 -52603.9332 309.3142 -11999.6297 26.4870 455213.6258 9.3601 7.7953 SMD 3295300 -21.4357 -8.01587 -24.9922 0 0 -179.453 PRESSURE: 3295300 -11843.6 -351.57 20.0085 -351.57 -12137.3 25.5748 13.6702 12.4443 -14165.2 GPRESSURE: 3295300 333.612 -177.817 -37.7277 -124.502 221.693 -168.68 105.135 168.874 -1863.85 PRESSAVG: 3295300 674.174 -111.526 51.5386 -111.526 651.342 -31.6416 42.9947 -49.5063 -1218.46 GPRESSAVG: 3295300 675.507 -107.946 48.4112 -120.802 658.448 -22.6299 52.8873 -55.414 -1218.36 ENERGY: 3295300 6520.4568 12331.7912 5035.4966 251.6209 -113058.7200 973.8466 0.7428 0.0000 34999.2141 -52945.5511 306.6413 -87944.7652 -52761.1979 309.3789 -12715.3754 -436.1827 456290.1385 35.6869 38.5306 SMD 3295400 -21.4443 -7.91187 -25.0466 0 0 -175.744 PRESSURE: 3295400 -11351.9 -286.01 -84.338 -286.01 -11280.4 122.503 -87.7598 112.273 -12898.6 GPRESSURE: 3295400 975.573 -244.17 -57.5964 -217.476 1075.94 225.394 8.22468 337.73 -754.397 PRESSAVG: 3295400 699.181 -123.077 -41.863 -123.077 535.337 10.222 -45.6411 0.7541 -1284.76 GPRESSAVG: 3295400 705.007 -122.938 -34.2596 -116.827 524.887 4.57486 -37.0391 9.35509 -1288.6 ENERGY: 3295400 6537.7209 12252.4407 4950.6175 255.8501 -113414.4895 1318.4529 1.3677 0.0000 35141.4471 -52956.5926 307.8875 -88098.0397 -52779.4021 308.6973 -11843.6219 432.3707 454405.9029 -16.7460 -19.5696 SMD 3295500 -21.5199 -8.00908 -25.4639 0 0 -146.818 PRESSURE: 3295500 -11151.1 -390.372 -351.091 -390.372 -11392.9 -31.3062 -343.291 -47.5757 -13374.4 GPRESSURE: 3295500 781.679 -298.138 -264.153 -269.599 900.942 -118.125 -323.388 36.4059 -913.392 PRESSAVG: 3295500 618.155 -63.5109 -82.3665 -63.5109 705.153 26.26 -79.0741 13.782 -1226.15 GPRESSAVG: 3295500 612.337 -64.9732 -87.8021 -70.183 700.059 21.3484 -90.0073 19.3475 -1228.33 ENERGY: 3295500 6440.3411 12318.1232 5040.0219 235.8381 -113096.7183 1076.0644 0.9455 0.0000 35062.5320 -52922.8519 307.1961 -87985.3840 -52737.7595 308.9293 -11972.7817 256.4098 455257.1794 32.3867 28.0211 SMD 3295600 -21.6296 -8.01903 -25.0031 0 0 -178.904 PRESSURE: 3295600 -11500.4 -358.441 -295.853 -358.441 -12297.1 145.935 -291.158 126.989 -13878.4 GPRESSURE: 3295600 618.504 -194.968 -48.2549 -220.328 354.797 40.4996 22.4176 217.598 -1469.67 PRESSAVG: 3295600 676.953 -166.961 -17.2102 -166.961 460.865 78.4271 -12.2302 62.4824 -1321.92 GPRESSAVG: 3295600 686.519 -167.833 -7.38157 -166.368 465.367 80.3397 -9.55079 47.7221 -1315.51 ENERGY: 3295600 6473.1511 12305.8709 5027.9102 258.0786 -113592.4206 1261.8435 0.9836 0.0000 35307.0135 -52957.5692 309.3381 -88264.5827 -52768.1181 309.7905 -12558.6239 -165.4554 453985.2224 -61.3661 -54.5430 SMD 3295700 -21.6918 -7.80918 -24.9282 0 0 -184.175 PRESSURE: 3295700 -11290.5 -317.401 -239.036 -317.401 -12106.5 -154.567 -228.841 -169.396 -12915.4 GPRESSURE: 3295700 933.706 -310.27 81.1979 -161.823 118.577 -226.455 9.37637 -33.1092 -1032.54 PRESSAVG: 3295700 767.579 -178.449 -54.5701 -178.449 473.028 -32.7744 -48.4454 -50.1224 -1090.86 GPRESSAVG: 3295700 760.696 -185.426 -64.7764 -175.395 471.656 -22.485 -47.4141 -47.7114 -1088.52 ENERGY: 3295700 6359.7030 12203.6143 5027.3336 249.0499 -112861.8469 883.9565 0.5443 0.0000 35207.9872 -52929.6580 308.4705 -88137.6452 -52739.2408 310.0684 -12104.1158 6.5796 455386.6463 49.9148 47.9451 SMD 3295800 -21.9169 -7.57103 -25.2931 0 0 -158.889 PRESSURE: 3295800 -11875.4 -146.157 -142.179 -146.157 -11961.8 317.499 -139.763 296.17 -13824.8 GPRESSURE: 3295800 603.714 -244.315 31.6231 -7.56175 118.81 191.548 57.7845 203.48 -1687.97 PRESSAVG: 3295800 745.209 -144.595 -71.2963 -144.595 478.79 135.312 -64.7485 119.805 -1215.87 GPRESSAVG: 3295800 749.268 -141.784 -61.4789 -137.501 476.475 123.429 -60.1941 126.505 -1215.55 ENERGY: 3295800 6397.6751 12318.3518 5049.4691 271.5171 -113268.5947 1008.9221 0.9885 0.0000 35197.8012 -53023.8698 308.3812 -88221.6710 -52835.1181 309.0118 -12553.9822 -321.8162 455372.7125 2.7100 3.3988 SMD 3295900 -22.4206 -7.63939 -25.3246 0 0 -156.771 PRESSURE: 3295900 -10482.7 -190.694 -50.7707 -190.694 -11347.9 -415.734 -62.599 -430.86 -12779.4 GPRESSURE: 3295900 1678.16 -82.4297 -112.119 -132.211 1121.32 -218.681 -3.64412 -345.012 -446.592 PRESSAVG: 3295900 693.601 -203.889 102.937 -203.889 500.968 -90.3871 95.9505 -106.472 -1301.65 GPRESSAVG: 3295900 690.601 -202.905 104.592 -195.241 512.136 -85.3035 81.2377 -104.702 -1301.04 ENERGY: 3295900 6411.8985 12273.5779 5008.2331 260.3317 -113762.6393 1605.2096 0.9784 0.0000 35198.4618 -53003.9482 308.3870 -88202.4101 -52821.1616 309.3419 -11536.6820 784.2948 453907.9760 -35.6944 -32.7664 SMD 3296000 -22.5164 -7.7185 -25.5891 0 0 -138.464 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3296000 -11636.7 248.025 -108.86 248.025 -12166.4 -180.678 -123.233 -194.174 -13330.5 GPRESSURE: 3296000 386.385 289.247 -128.968 68.4476 144.101 -32.743 -14.3339 -105.788 -1224.14 PRESSAVG: 3296000 777.318 -95.2129 57.0824 -95.2129 534.834 45.2865 46.4202 28.0953 -1193.16 GPRESSAVG: 3296000 773.421 -97.2009 46.1804 -105.881 530.627 44.9857 52.761 29.9605 -1189.93 TIMING: 3296000 CPU: 76695.3, 0.0233318/step Wall: 76695.3, 0.0233318/step, 17.5248 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3296000 6436.3118 12306.2886 4967.0125 252.4334 -113112.3474 1056.4651 0.9567 0.0000 34982.3490 -53110.5304 306.4936 -88092.8794 -52926.7391 308.3076 -12377.8859 -231.2184 455496.7152 39.6649 38.0382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3296000 WRITING COORDINATES TO DCD FILE AT STEP 3296000 WRITING COORDINATES TO RESTART FILE AT STEP 3296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3296000 FINISHED WRITING RESTART VELOCITIES SMD 3296100 -22.6577 -7.33108 -25.4892 0 0 -145.475 PRESSURE: 3296100 -11990.7 -318.716 24.7674 -318.716 -12607.3 379.249 12.0846 368.535 -13885.8 GPRESSURE: 3296100 489.495 -47.2069 -14.3801 -181.135 -86.7999 361.797 88.2337 244.667 -1558.48 PRESSAVG: 3296100 694.954 -43.6592 -17.9002 -43.6592 481.88 94.818 -28.5783 81.583 -1225.66 GPRESSAVG: 3296100 693.05 -34.1493 -12.651 -48.4936 483.689 95.8879 -30.4244 62.8182 -1232.93 ENERGY: 3296100 6395.0207 12274.7977 4989.0308 258.6900 -113475.6732 1143.8500 0.8829 0.0000 35264.7684 -53148.6328 308.9680 -88413.4012 -52963.1794 308.5885 -12827.9459 -385.2603 455520.7855 -16.2756 -18.7291 SMD 3296200 -22.4576 -7.0107 -25.5249 0 0 -143.065 PRESSURE: 3296200 -11095.3 -45.0684 -171.001 -45.0684 -11512.8 65.2238 -186.047 62.1338 -12984.3 GPRESSURE: 3296200 1095.29 90.6366 -93.8966 75.184 731.094 159.468 34.593 143.073 -763.11 PRESSAVG: 3296200 708.319 -137.8 35.3465 -137.8 338.511 129.571 22.2702 120.63 -1016.15 GPRESSAVG: 3296200 713.663 -142.361 33.7841 -139.505 332.564 126.025 22.5185 133.55 -1017.27 ENERGY: 3296200 6387.5382 12291.0621 5010.6646 254.3962 -113659.1572 1477.2452 0.7597 0.0000 35084.7491 -53152.7422 307.3908 -88237.4913 -52971.2027 309.6206 -11864.1220 354.4253 454511.6243 10.2277 9.6516 LDB: ============= START OF LOAD BALANCING ============== 76744.4 LDB: ============== END OF LOAD BALANCING =============== 76744.4 SMD 3296300 -22.5357 -7.36973 -25.6803 0 0 -132.338 PRESSURE: 3296300 -11683 -448.692 -250.909 -448.692 -11682.1 113.473 -275.824 105.415 -13288.5 GPRESSURE: 3296300 506.208 -236.043 -221.909 -233.454 547.951 32.0203 -134.694 -87.3909 -1152.6 PRESSAVG: 3296300 726.224 -82.3844 -34.4395 -82.3844 416.642 134.266 -52.5845 129.072 -1166.7 GPRESSAVG: 3296300 728.673 -80.0516 -34.3197 -80.704 415.631 138.704 -43.65 125.916 -1169.4 ENERGY: 3296300 6377.6060 12188.7148 5048.8994 246.0924 -113294.3032 1129.1480 1.9288 0.0000 35221.3175 -53080.5962 308.5873 -88301.9137 -52892.8771 309.6099 -12217.8669 -32.8123 455242.3121 -7.9439 -8.3669 LDB: ============= START OF LOAD BALANCING ============== 76746.7 LDB: TIME 76746.7 LOAD: AVG 1.54438 MAX 1.59962 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26327 LDB: TIME 76746.7 LOAD: AVG 1.54438 MAX 1.59962 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26327 LDB: ============== END OF LOAD BALANCING =============== 76746.7 SMD 3296400 -22.43 -7.25529 -25.7648 0 0 -126.536 PRESSURE: 3296400 -11889.5 44.7009 84.8337 44.7009 -12249.8 104.109 66.6964 87.5722 -13532.2 GPRESSURE: 3296400 506.77 17.33 132.005 -57.1858 62.5694 225.162 148.732 73.4996 -1162.83 PRESSAVG: 3296400 733.336 -121.966 25.1469 -121.966 355.853 143.473 4.65381 131.247 -1107.62 GPRESSAVG: 3296400 731.126 -115.75 26.9179 -123.364 355.655 145.007 0.6353 123.053 -1096.71 ENERGY: 3296400 6354.4711 12253.8711 5032.7116 238.9858 -113697.1327 1427.3069 1.5552 0.0000 35300.0968 -53088.1344 309.2775 -88388.2311 -52903.2353 308.9774 -12557.1357 -197.8296 454591.5820 -6.1427 -3.3101 SMD 3296500 -22.8311 -7.1718 -25.7212 0 0 -129.636 PRESSURE: 3296500 -11403.7 204.027 223.275 204.027 -11911.5 410.821 214.149 391.257 -13491.4 GPRESSURE: 3296500 776.397 98.1508 165.034 151.081 436.129 340.605 39.873 338.849 -1210.29 PRESSAVG: 3296500 740.39 6.73463 82.9966 6.73463 439.244 35.6165 70.4634 20.1241 -1161.17 GPRESSAVG: 3296500 741.168 -8.59184 77.576 10.5364 447.334 36.141 66.3179 25.5193 -1162.04 ENERGY: 3296500 6437.6802 12292.5080 5023.6128 250.1803 -113661.8716 1231.7218 1.2708 0.0000 35330.3655 -53094.5323 309.5427 -88424.8978 -52907.3814 309.4625 -12268.8880 0.7450 454887.1018 6.1537 8.8191 SMD 3296600 -22.7668 -7.31026 -25.5364 0 0 -142.544 PRESSURE: 3296600 -11903.9 21.9114 274.706 21.9114 -12155.4 102.967 276.896 85.5146 -13759.1 GPRESSURE: 3296600 387.754 -11.8808 129.869 -108.689 262.297 126.659 238.879 124.596 -1426.05 PRESSAVG: 3296600 784.666 -124.522 40.6098 -124.522 436.633 80.707 31.7969 60.2575 -1261.63 GPRESSAVG: 3296600 783 -125.71 43.343 -124.014 434.894 81.0292 37.5969 55.8648 -1266.38 ENERGY: 3296600 6456.7105 12442.4898 5013.5211 244.2381 -113571.1042 1181.2354 2.0925 0.0000 35171.9110 -53058.9057 308.1544 -88230.8167 -52873.4404 309.8415 -12606.1131 -258.6650 455022.1681 -13.4430 -16.1608 SMD 3296700 -22.3571 -7.21507 -25.921 0 0 -115.893 PRESSURE: 3296700 -11798.6 78.1838 44.6397 78.1838 -11983.1 570.272 47.3297 548.238 -13357.8 GPRESSURE: 3296700 760.899 34.1857 -15.569 44.9849 350.091 415.863 264.134 418.718 -1101.95 PRESSAVG: 3296700 715.554 -71.5243 63.8891 -71.5243 567.489 171.414 68.54 153.059 -1316.28 GPRESSAVG: 3296700 719.945 -59.3375 70.9703 -80.668 561.508 163.303 64.1594 155.734 -1320.54 ENERGY: 3296700 6371.3574 12361.3719 4956.3857 227.5774 -113286.3606 1057.9630 1.2818 0.0000 35272.7454 -53037.6780 309.0379 -88310.4234 -52853.4614 309.4188 -12379.8303 3.0148 455691.0160 -11.0778 -13.0284 SMD 3296800 -22.5667 -7.75378 -25.5407 0 0 -142.38 PRESSURE: 3296800 -11575.1 -42.8363 186.552 -42.8363 -11720.4 196.239 175.285 176.425 -13219.8 GPRESSURE: 3296800 596.745 -170.143 139.687 -48.5908 582.102 156.406 217.261 131.856 -1267.56 PRESSAVG: 3296800 773.47 -77.1094 17.2513 -77.1094 517.414 137.062 14.262 118.306 -1337.41 GPRESSAVG: 3296800 767.768 -75.8162 9.8388 -67.2498 506.692 146.992 21.2622 107.004 -1330.06 ENERGY: 3296800 6383.3354 12322.9562 4960.3181 257.7505 -113455.9636 1181.0801 1.2270 0.0000 35334.7583 -53014.5381 309.5812 -88349.2964 -52830.1009 310.0144 -12171.7876 -29.5713 455900.1447 -15.5078 -18.5320 SMD 3296900 -22.5202 -7.58267 -25.7186 0 0 -130.092 PRESSURE: 3296900 -11592.6 -107.16 -11.5624 -107.16 -11685.4 -63.4817 -14.9105 -76.2449 -13315.4 GPRESSURE: 3296900 510.371 -31.0311 -73.7654 -87.9309 693.776 -140.14 172.893 -133.944 -1352.84 PRESSAVG: 3296900 696.498 -65.2189 174.45 -65.2189 492.09 64.2845 165.825 50.6865 -1156.74 GPRESSAVG: 3296900 694.698 -70.1005 184.9 -71.5574 495.105 57.3517 161.137 71.483 -1162.42 ENERGY: 3296900 6473.4169 12483.6126 4985.9095 239.1530 -113788.0296 1411.2497 0.6006 0.0000 35281.7071 -52912.3802 309.1164 -88194.0873 -52734.9796 310.6459 -12197.7651 -49.5649 455556.0165 10.6157 9.1265 SMD 3297000 -22.561 -7.59068 -25.8778 0 0 -119.098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3297000 -11228.4 -6.72722 -44.1601 -6.72722 -11879 163.552 -38.0951 152.139 -12983.2 GPRESSURE: 3297000 766.587 84.9876 -4.01998 108.596 457.91 151.616 -80.2064 108.409 -837.342 PRESSAVG: 3297000 734.646 -14.4261 24.8974 -14.4261 416.304 213.873 25.4226 201.052 -1184.31 GPRESSAVG: 3297000 743.844 -10.2483 16.4303 -13.3434 428.894 224.473 29.1382 192.657 -1180.83 TIMING: 3297000 CPU: 76718.6, 0.0232646/step Wall: 76718.6, 0.0232646/step, 17.4678 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3297000 6446.8184 12225.4558 5054.9918 249.4521 -113336.8939 1239.1774 0.5118 0.0000 35278.3031 -52842.1834 309.0866 -88120.4865 -52660.5007 310.1778 -12030.2057 129.0517 456175.3915 -11.1217 -2.6986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3297000 WRITING COORDINATES TO DCD FILE AT STEP 3297000 WRITING COORDINATES TO RESTART FILE AT STEP 3297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3297000 FINISHED WRITING RESTART VELOCITIES SMD 3297100 -22.5858 -7.58394 -25.7838 0 0 -125.699 PRESSURE: 3297100 -10981.8 -376.143 25.8886 -376.143 -11426.8 -32.6377 22.0664 -39.2308 -13742.8 GPRESSURE: 3297100 841.93 -23.4256 163.433 -154.832 453.111 132.365 114.454 -163.65 -1529.66 PRESSAVG: 3297100 717.141 -97.4649 -9.80601 -97.4649 458.16 180.231 -8.46667 172.436 -1108.53 GPRESSAVG: 3297100 714.195 -102.116 -5.51854 -95.4452 449.668 176.702 -10.6007 173.27 -1108.86 ENERGY: 3297100 6408.3024 12269.9705 5008.6286 251.9423 -113272.8640 1134.9300 0.3614 0.0000 35390.6866 -52808.0423 310.0712 -88198.7289 -52622.4938 310.4432 -12050.4878 -78.2077 456286.4541 22.2570 18.3333 SMD 3297200 -22.7899 -7.73576 -25.9159 0 0 -116.595 PRESSURE: 3297200 -11318.1 -242.685 64.1833 -242.685 -12232 107.449 48.6887 87.1844 -13409.5 GPRESSURE: 3297200 833.05 -61.9285 147.583 -17.5208 52.4791 177.2 262.34 94.1965 -1001.18 PRESSAVG: 3297200 743.697 -47.3475 13.1773 -47.3475 422.555 53.0408 3.48701 42.3518 -1216.68 GPRESSAVG: 3297200 746.03 -49.5668 0.927891 -49.8778 428.551 42.6068 6.91021 49.9729 -1213.04 ENERGY: 3297200 6398.2384 12289.8934 5025.4447 258.4894 -113454.7035 1263.4779 1.4566 0.0000 35402.8559 -52814.8473 310.1778 -88217.7031 -52626.0255 310.3762 -12319.8703 -38.5489 456119.2420 -16.8080 -12.8203 SMD 3297300 -22.6298 -7.59745 -25.7686 0 0 -126.899 PRESSURE: 3297300 -11661.1 -69.4871 -138.549 -69.4871 -12207.8 -206.22 -151.86 -228.388 -13757.9 GPRESSURE: 3297300 622.711 55.3039 -104.42 76.2021 48.0535 71.4271 -34.0849 -64.6878 -1660.02 PRESSAVG: 3297300 609.47 -9.66172 -95.7306 -9.66172 474.738 55.9514 -113.14 36.2492 -1095.48 GPRESSAVG: 3297300 623.219 -5.60896 -93.0512 -11.4363 467.347 75.4467 -117.126 20.8957 -1098.66 ENERGY: 3297300 6423.3443 12313.2284 4979.9249 230.3540 -113122.1175 1281.2844 1.4812 0.0000 35104.8317 -52787.6686 307.5667 -87892.5003 -52602.5568 309.7265 -12542.2603 -329.7515 457476.5522 -3.7588 -2.6980 SMD 3297400 -22.9476 -7.48408 -26.0655 0 0 -106.339 PRESSURE: 3297400 -11215.2 -562.666 97.3245 -562.666 -11393.4 82.6551 82.182 75.8568 -13163.8 GPRESSURE: 3297400 920.017 -45.4821 -18.5485 10.8115 794.411 218.456 105.357 249.192 -873.973 PRESSAVG: 3297400 588.019 -48.4583 38.1523 -48.4583 364.929 210.609 24.2386 195.828 -1037.79 GPRESSAVG: 3297400 575.418 -53.4463 51.9045 -38.1113 363.876 197.556 23.7544 200.324 -1035.48 ENERGY: 3297400 6347.5406 12368.9185 5025.0930 246.2896 -113536.6082 1457.2338 0.8819 0.0000 35199.3605 -52891.2904 308.3949 -88090.6509 -52705.5318 309.9097 -11924.1571 280.1516 456534.8636 -28.2801 -32.0633 SMD 3297500 -22.8531 -7.67756 -26.2285 0 0 -95.0795 PRESSURE: 3297500 -12049.1 -673.793 244.93 -673.793 -11690.9 -191.006 246.228 -201.966 -13158.8 GPRESSURE: 3297500 466.947 -320.381 279.187 -178.086 343.992 -230.753 280.127 -21.2773 -1061.45 PRESSAVG: 3297500 610.725 -93.8973 166.087 -93.8973 480.944 70.9589 157.001 63.6927 -1006.16 GPRESSAVG: 3297500 613.858 -88.9601 167.13 -105.276 487.19 72.3902 155.766 68.5518 -1011.52 ENERGY: 3297500 6370.8291 12243.2005 4987.8547 252.5858 -113502.2088 1277.4580 0.4671 0.0000 35503.9217 -52865.8920 311.0633 -88369.8137 -52676.8292 309.6396 -12299.5807 -83.5031 456715.4989 28.5013 29.8434 SMD 3297600 -23.0762 -7.72223 -26.1353 0 0 -101.627 PRESSURE: 3297600 -11739.2 -347.879 56.8424 -347.879 -12009.2 72.0956 54.3256 54.1604 -13178.9 GPRESSURE: 3297600 504.203 5.48021 128.042 2.03176 118.164 175.337 216.918 121.55 -1115.98 PRESSAVG: 3297600 560.762 -75.9808 226.085 -75.9808 515.98 110.067 225.208 99.0264 -1141.57 GPRESSAVG: 3297600 565.878 -77.0566 212.165 -74.129 510.081 102.32 223.815 95.3485 -1140.93 ENERGY: 3297600 6420.5258 12323.7951 5013.7003 246.3532 -113330.0165 1230.7626 1.5874 0.0000 35235.4586 -52857.8335 308.7112 -88093.2921 -52673.9422 309.5522 -12309.0777 -164.5372 456493.5711 -21.6096 -21.6562 SMD 3297700 -23.3125 -7.58494 -26.0589 0 0 -107.002 PRESSURE: 3297700 -11619.8 -310.362 -200.726 -310.362 -12041.3 253.316 -206.571 240.242 -13438.4 GPRESSURE: 3297700 591.223 -114.724 -119.861 -78.2612 367.666 175.891 -128.532 238.824 -1296.75 PRESSAVG: 3297700 657.369 -13.2001 84.7642 -13.2001 491.878 80.5642 78.8731 67.578 -1113.85 GPRESSAVG: 3297700 654.349 -12.7336 93.1752 -6.52609 491.518 84.3367 77.4056 61.7891 -1107.46 ENERGY: 3297700 6304.5714 12348.1986 5054.8248 248.4498 -113385.7197 1174.8805 1.2592 0.0000 35415.6540 -52837.8815 310.2899 -88253.5355 -52650.4309 309.9813 -12366.5236 -112.6210 457583.6939 11.8001 12.8011 SMD 3297800 -23.0948 -7.52011 -25.8483 0 0 -121.709 PRESSURE: 3297800 -11868.1 -223.13 96.0443 -223.13 -11872.6 84.2674 105.744 64.7245 -12858.6 GPRESSURE: 3297800 800.099 -184.903 195.548 36.4669 605.031 1.25703 180.038 8.67442 -850.928 PRESSAVG: 3297800 582.846 -5.1164 149.088 -5.1164 429.107 103.815 150.382 87.3969 -1138.08 GPRESSAVG: 3297800 584.824 -11.0202 154.266 -13.3913 435.742 103.988 150.079 83.9712 -1140.75 ENERGY: 3297800 6360.0257 12358.0607 5032.6462 252.5198 -113507.1534 1405.0995 0.9863 0.0000 35350.2882 -52747.5271 309.7172 -88097.8153 -52560.8698 310.2708 -12199.7870 184.7340 456851.0930 -42.0434 -40.0616 SMD 3297900 -23.1464 -7.36381 -25.605 0 0 -138.678 PRESSURE: 3297900 -11953.3 -59.7992 -158.402 -59.7992 -11404.4 -20.0127 -160.342 -42.2572 -13235.8 GPRESSURE: 3297900 554.029 -82.4968 180.438 -10.5728 407.947 -28.9169 11.1014 -6.44721 -1127.48 PRESSAVG: 3297900 711.63 -70.4911 85.9344 -70.4911 533.071 20.6094 94.1441 1.7013 -1196.72 GPRESSAVG: 3297900 710.113 -67.2741 74.2661 -69.1702 526.998 19.0231 106.259 21.2014 -1195.84 ENERGY: 3297900 6468.7834 12341.3214 4940.9840 251.7052 -113297.8363 1193.4649 1.3148 0.0000 35346.1549 -52754.1078 309.6810 -88100.2626 -52565.8221 310.5943 -12197.8447 -55.1669 456268.6081 15.9944 13.7572 SMD 3298000 -22.651 -7.28412 -25.839 0 0 -122.493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3298000 -11881.9 -393.232 -51.8261 -393.232 -11783.2 -195.702 -51.5606 -216.284 -13896.2 GPRESSURE: 3298000 570.048 -248.995 199.985 -249.397 191.389 -59.2833 213.24 -15.9331 -1559.15 PRESSAVG: 3298000 665.915 -127.975 86.3636 -127.975 529.766 133.77 84.4962 111.232 -1145.65 GPRESSAVG: 3298000 664.164 -123.71 86.1981 -120.209 524.948 140.605 69.6072 102.789 -1145.54 TIMING: 3298000 CPU: 76741.8, 0.0232357/step Wall: 76741.8, 0.0232357/step, 17.4397 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3298000 6394.0476 12430.1815 5035.8563 259.2884 -113321.1727 1130.6304 1.2391 0.0000 35270.7350 -52799.1943 309.0202 -88069.9293 -52612.0152 310.0365 -12520.4024 -265.9042 456389.1090 16.6770 14.5227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3298000 WRITING COORDINATES TO DCD FILE AT STEP 3298000 WRITING COORDINATES TO RESTART FILE AT STEP 3298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3298000 FINISHED WRITING RESTART VELOCITIES SMD 3298100 -22.4612 -7.21484 -25.8472 0 0 -121.994 PRESSURE: 3298100 -11885.7 -118.455 -247.821 -118.455 -12086.9 -181.915 -261.029 -202.014 -14039.7 GPRESSURE: 3298100 294.013 -143.611 -58.1882 15.2938 82.784 -31.2007 12.0961 -133.589 -1796.2 PRESSAVG: 3298100 742.39 -105.094 -3.92691 -105.094 442.454 6.95399 -11.2724 -12.0897 -1163.52 GPRESSAVG: 3298100 740.777 -104.088 4.92773 -104.296 448.535 11.1234 -8.08094 2.60413 -1163.28 ENERGY: 3298100 6402.6171 12276.3766 5068.6403 263.2084 -113261.1941 1172.2522 1.4642 0.0000 35270.4795 -52806.1558 309.0180 -88076.6353 -52621.7282 309.8169 -12670.7818 -473.1337 455433.8975 7.1089 8.6783 SMD 3298200 -22.5056 -7.23912 -25.9041 0 0 -118.106 PRESSURE: 3298200 -11079.8 -86.4865 329.813 -86.4865 -11520.2 -166.346 321.346 -179.431 -13026.7 GPRESSURE: 3298200 980.145 137.662 351.005 151.047 573.692 -46.1867 314.137 31.5169 -660.05 PRESSAVG: 3298200 787.201 -24.0046 79.0026 -24.0046 362.251 -22.9179 72.8892 -40.8205 -1230.42 GPRESSAVG: 3298200 784.746 -32.72 75.0864 -39.4705 355.743 -20.618 61.3738 -64.3948 -1234.18 ENERGY: 3298200 6368.1524 12252.7501 5043.0445 242.4853 -113411.5092 1252.4683 1.6397 0.0000 35425.6790 -52825.2899 310.3778 -88250.9690 -52643.0693 309.8038 -11875.5556 297.9291 455024.2072 -26.9909 -31.2315 SMD 3298300 -22.8637 -7.22755 -25.663 0 0 -134.925 PRESSURE: 3298300 -11618.6 -40.3997 77.872 -40.3997 -12031.8 56.3093 90.2002 50.795 -13498.6 GPRESSURE: 3298300 376.735 27.7943 122.447 125.137 -106.675 89.6881 100.757 -40.9926 -1307.14 PRESSAVG: 3298300 781.33 -29.6081 55.23 -29.6081 476.631 39.2078 54.6809 30.9271 -1209.69 GPRESSAVG: 3298300 781.164 -16.5692 48.7783 -31.4104 480.987 31.8179 75.2202 33.2912 -1203.76 ENERGY: 3298300 6525.1913 12141.4795 5036.9351 230.9981 -113090.5005 985.4627 1.8171 0.0000 35410.2944 -52758.3224 310.2430 -88168.6168 -52575.9833 310.3307 -12383.0065 -345.6951 456606.2218 16.0906 19.4644 SMD 3298400 -22.8622 -7.22456 -26.0285 0 0 -109.6 PRESSURE: 3298400 -10748.7 -158.136 210.186 -158.136 -11329 526.169 215.639 531.245 -13466.8 GPRESSURE: 3298400 1112.49 -251.451 12.7647 11.4449 694.016 308.332 211.343 329.16 -1142.71 PRESSAVG: 3298400 739.911 21.1203 151.937 21.1203 342.815 8.13629 161.089 14.0272 -1175.91 GPRESSAVG: 3298400 737.039 18.6056 150.333 22.8185 346.619 -0.151188 147.491 20.8421 -1176.58 ENERGY: 3298400 6471.6056 12150.1823 5013.2499 256.1543 -112991.8066 1053.6934 1.6269 0.0000 35400.7417 -52644.5526 310.1593 -88045.2944 -52465.7708 310.6221 -11848.1964 221.2666 455562.6455 -31.0628 -30.9740 SMD 3298500 -22.7112 -7.02878 -26.1351 0 0 -102.266 PRESSURE: 3298500 -11438.8 39.894 264.047 39.894 -11470 -64.1421 268.872 -70.9267 -12856.2 GPRESSURE: 3298500 910.843 125.023 143.311 61.5361 530.46 -180.629 242.253 5.53072 -839.577 PRESSAVG: 3298500 728.187 90.7554 110.033 90.7554 493.297 81.1249 117.67 79.1585 -1191.15 GPRESSAVG: 3298500 733.652 87.8097 103.974 102.811 488.955 96.1511 134.128 79.8012 -1196.13 ENERGY: 3298500 6342.9491 12368.8212 5026.5003 256.7610 -113235.3534 1270.7044 1.1401 0.0000 35372.5879 -52595.8894 309.9126 -87968.4773 -52407.8240 310.5650 -11921.6787 200.5754 456037.3314 10.1104 8.8270 SMD 3298600 -22.6273 -7.02822 -25.8697 0 0 -120.774 PRESSURE: 3298600 -11783.4 -67.6833 -123.06 -67.6833 -11275 321.558 -110.136 308.772 -13496.5 GPRESSURE: 3298600 509.749 18.99 32.1836 -0.532017 582.123 181.308 168.777 123.895 -1386.62 PRESSAVG: 3298600 707.655 53.3066 206.241 53.3066 455.907 27.4814 211.047 14.4816 -1159.56 GPRESSAVG: 3298600 705.512 47.4422 218.853 37.9317 455.922 20.2919 196.425 10.276 -1149.81 ENERGY: 3298600 6394.9732 12186.5224 5053.6602 255.8941 -112889.8059 1006.7043 1.3140 0.0000 35376.4097 -52614.3281 309.9461 -87990.7377 -52434.1909 310.8669 -12184.9500 -98.2506 456711.7630 1.3339 3.8737 SMD 3298700 -22.5995 -7.14884 -26.2449 0 0 -94.7792 PRESSURE: 3298700 -11470.4 97.7508 20.1719 97.7508 -11962.6 203.208 22.6204 182.073 -12897.9 GPRESSURE: 3298700 735.032 38.2936 19.012 174.212 262.032 207.358 88.747 222.48 -630.936 PRESSAVG: 3298700 669.952 -1.3261 171.919 -1.3261 407.842 64.434 177.595 49.427 -1091.71 GPRESSAVG: 3298700 667.834 5.32976 172.389 11.3179 415.502 69.072 191.505 58.4394 -1092.31 ENERGY: 3298700 6434.2047 12274.6399 4993.0615 258.7053 -113347.5784 1380.3484 1.6739 0.0000 35388.7115 -52616.2333 310.0539 -88004.9448 -52427.4087 310.8445 -12110.2859 122.0426 456286.7850 -4.6377 -2.9920 SMD 3298800 -22.7334 -7.25074 -26.0553 0 0 -108.021 PRESSURE: 3298800 -11031.3 290.98 47.6816 290.98 -11695.7 196.432 49.9762 183.222 -12791.6 GPRESSURE: 3298800 1147.14 258.502 84.6357 245.53 704.494 131.075 24.545 187.073 -503.582 PRESSAVG: 3298800 757.886 28.9594 113.676 28.9594 436.92 85.2032 115.211 67.5725 -1213.65 GPRESSAVG: 3298800 755.366 27.1146 110.703 31.6521 428.309 84.2811 104.754 67.2133 -1215.95 ENERGY: 3298800 6399.4842 12175.3160 4962.2359 264.9932 -113291.8813 1513.6695 0.5838 0.0000 35326.4162 -52649.1825 309.5081 -87975.5987 -52468.1939 309.7895 -11839.5155 449.3514 456337.6479 -6.2808 -10.7575 SMD 3298900 -21.9893 -7.37551 -26.1468 0 0 -101.733 PRESSURE: 3298900 -11072.3 -177.226 254.259 -177.226 -11644 -39.5933 249.85 -48.304 -13236.8 GPRESSURE: 3298900 852.706 -38.6045 176.592 -52.6724 316.031 -48.1674 -79.2141 -1.16298 -1194.09 PRESSAVG: 3298900 853.07 13.468 165.782 13.468 291.866 121.115 169.055 111.576 -1113.84 GPRESSAVG: 3298900 854.559 16.6517 170.012 5.56481 292.414 110.921 167.487 111.306 -1120.61 ENERGY: 3298900 6355.5966 12318.8107 5052.1190 246.3188 -113082.6568 1302.6288 0.3467 0.0000 35155.7566 -52651.0795 308.0129 -87806.8362 -52466.2275 309.8543 -11984.3328 -8.4521 456822.3150 10.3640 8.7883 SMD 3299000 -22.3845 -7.30333 -25.9828 0 0 -113.197 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3299000 -11044.3 238.687 610.29 238.687 -12100.5 -95.6289 611.389 -99.8956 -13818 GPRESSURE: 3299000 779.3 285.966 431.358 172.41 90.4818 -58.9034 477.118 17.9208 -1607.51 PRESSAVG: 3299000 922.659 77.792 216.032 77.792 279.964 49.3612 211.913 42.669 -1138.78 GPRESSAVG: 3299000 928.27 72.5589 201.756 78.3442 284.176 54.8272 216.766 43.9912 -1135.23 TIMING: 3299000 CPU: 76765.1, 0.0233304/step Wall: 76765.1, 0.0233304/step, 17.5043 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3299000 6432.4798 12287.8840 5069.5677 258.6701 -112979.2054 1007.2452 0.1389 0.0000 35331.4795 -52591.7403 309.5524 -87923.2198 -52400.9990 310.2292 -12320.9270 -245.9082 457139.5070 21.2795 25.7396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3299000 WRITING COORDINATES TO DCD FILE AT STEP 3299000 WRITING COORDINATES TO RESTART FILE AT STEP 3299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3299000 FINISHED WRITING RESTART VELOCITIES SMD 3299100 -23.0413 -7.494 -26.567 0 0 -72.6784 PRESSURE: 3299100 -11524.9 129.327 382.422 129.327 -12212.9 -79.7249 370.41 -86.0213 -13411.2 GPRESSURE: 3299100 479.386 112.526 261.03 244.098 21.6994 -161.363 324.638 39.8357 -1315.72 PRESSAVG: 3299100 755.017 -19.9276 314.248 -19.9276 292.383 -24.6893 306.713 -31.1962 -989.462 GPRESSAVG: 3299100 754.703 -15.8688 320.804 -21.8026 289.711 -13.8076 301.248 -26.4584 -988.274 ENERGY: 3299100 6375.6519 12329.5928 5057.1771 277.2011 -112871.0169 835.4487 0.8120 0.0000 35426.3661 -52568.7673 310.3838 -87995.1334 -52392.8202 310.9501 -12382.9983 -271.5439 457117.6753 19.3128 18.7134 SMD 3299200 -23.0036 -7.52379 -26.1269 0 0 -103.319 PRESSURE: 3299200 -11414.2 57.5694 12.9625 57.5694 -11750.7 -141.687 0.619687 -143.741 -13344.4 GPRESSURE: 3299200 919.185 154.413 116.404 36.1364 796.884 -174.235 -4.38859 8.42309 -1057.47 PRESSAVG: 3299200 667.122 19.9672 108.432 19.9672 371.483 43.4853 95.9649 41.7438 -1111.61 GPRESSAVG: 3299200 669.826 17.4898 108.875 24.7833 376.694 30.5005 94.8102 30.8453 -1119 ENERGY: 3299200 6442.3107 12274.2380 5052.4382 241.3904 -113165.9521 1262.9393 0.8233 0.0000 35226.1782 -52665.6339 308.6299 -87891.8121 -52478.6837 309.9162 -12169.7857 219.5336 455468.3240 -24.3351 -24.1608 SMD 3299300 -22.9453 -7.49577 -26.0717 0 0 -107.23 PRESSURE: 3299300 -11484.9 -324.462 275.819 -324.462 -11619.2 177.351 262.944 168.628 -13219.2 GPRESSURE: 3299300 620.385 -234.481 285.268 -232.246 692.863 31.2658 157.305 -4.33878 -1184.88 PRESSAVG: 3299300 753.838 -67.7359 105.571 -67.7359 413.139 27.3807 90.979 21.9153 -1126.09 GPRESSAVG: 3299300 746.171 -61.0615 105.511 -74.6634 403.081 26.9416 97.4574 24.4671 -1115.99 ENERGY: 3299300 6352.0946 12336.1768 5058.8599 252.4325 -113292.5064 1314.1870 0.6400 0.0000 35363.5969 -52614.5186 309.8338 -87978.1156 -52429.8181 309.6082 -12107.7895 42.7882 455921.2325 13.6298 11.0877 SMD 3299400 -22.6386 -7.49545 -25.6957 0 0 -133.424 PRESSURE: 3299400 -11567.5 69.5979 80.3884 69.5979 -11450 -84.3597 75.9433 -98.3846 -13251.2 GPRESSURE: 3299400 593.625 130.713 113.093 79.7728 792.516 -168.514 -17.9187 -12.9796 -1141.81 PRESSAVG: 3299400 742.771 -74.6154 82.2768 -74.6154 406.508 105.208 78.1511 92.6624 -1121.2 GPRESSAVG: 3299400 744.659 -86.47 88.8682 -68.8912 408.078 107.366 66.1405 97.7312 -1124.36 ENERGY: 3299400 6336.9683 12267.0269 4991.2641 254.4830 -113228.0112 1340.8775 1.3091 0.0000 35389.6712 -52646.4110 310.0623 -88036.0823 -52464.8092 310.1181 -12089.5630 81.4434 455797.6535 9.3599 9.4574 SMD 3299500 -22.42 -7.49663 -25.7678 0 0 -128.482 PRESSURE: 3299500 -11058.7 -152.455 456.933 -152.455 -11232.4 281.102 459.243 267.235 -12940.5 GPRESSURE: 3299500 1057.23 5.36279 617.036 -153.604 747.401 94.5667 493.947 121.279 -773.671 PRESSAVG: 3299500 726.835 -19.7167 132.186 -19.7167 388.066 35.9364 134.479 22.0052 -1189.94 GPRESSAVG: 3299500 733.835 -25.8382 129.22 -15.1967 394.041 43.6465 144.589 19.7277 -1198.9 ENERGY: 3299500 6293.3427 12340.6981 5048.7004 239.9494 -113431.4914 1412.3562 0.6811 0.0000 35361.7733 -52733.9902 309.8179 -88095.7635 -52544.1671 310.6160 -11743.8861 343.6524 455034.1751 -25.0117 -23.6737 SMD 3299600 -22.4072 -7.39192 -25.8166 0 0 -125.157 PRESSURE: 3299600 -11580.9 -523.984 298.868 -523.984 -12034.5 337.875 306.44 325.058 -13515.8 GPRESSURE: 3299600 583.108 -449.11 370.201 -424.474 289.522 428.61 169.026 384.864 -1280.04 PRESSAVG: 3299600 680.716 -86.4999 167.847 -86.4999 438.215 165.579 170.078 151.487 -1044.37 GPRESSAVG: 3299600 666.394 -74.6197 166.172 -93.8009 440.247 155.439 171.646 146.899 -1037.49 ENERGY: 3299600 6407.2061 12328.9049 4953.1457 261.6045 -113156.8987 1152.7035 0.5175 0.0000 35273.7514 -52779.0652 309.0467 -88052.8166 -52591.9732 310.3157 -12377.0930 -135.8041 455269.9904 24.8531 23.0489 SMD 3299700 -22.6049 -7.44782 -25.7577 0 0 -129.322 PRESSURE: 3299700 -11994.4 -179.884 517.306 -179.884 -12116.2 288.989 526.286 271.239 -13683.5 GPRESSURE: 3299700 132.957 -275.67 405.034 -88.5984 47.4236 229.348 405.722 257.336 -1289.67 PRESSAVG: 3299700 764.62 -50.6392 135.903 -50.6392 373.331 63.5758 141.025 50.7158 -1080.46 GPRESSAVG: 3299700 770.202 -59.3514 132.101 -43.0132 374.394 67.7089 131.703 65.7576 -1082.99 ENERGY: 3299700 6402.3767 12273.0989 5087.1487 252.5445 -112929.4745 879.0152 0.9217 0.0000 35182.3152 -52852.0535 308.2456 -88034.3686 -52669.5433 309.5481 -12598.0306 -369.7622 455499.2821 19.1624 20.5354 SMD 3299800 -22.6651 -7.43897 -26.3032 0 0 -91.4878 PRESSURE: 3299800 -11057.9 139.943 60.0192 139.943 -11585.9 370.306 69.6148 359.054 -13216.2 GPRESSURE: 3299800 1077.79 60.3939 132.841 8.89279 707.1 185.518 86.8624 104.173 -848.458 PRESSAVG: 3299800 732.47 -86.9507 216.364 -86.9507 379.106 84.8303 224.969 70.301 -1068.13 GPRESSAVG: 3299800 729.067 -87.71 222.599 -87.2707 382.957 86.2644 230.473 50.7126 -1064.95 ENERGY: 3299800 6415.8105 12245.2167 5014.1214 248.0468 -113100.6243 1105.4392 1.2056 0.0000 35360.0913 -52710.6928 309.8031 -88070.7842 -52526.3769 308.9021 -11953.3082 312.1452 454845.3462 14.4805 15.6901 SMD 3299900 -22.4689 -7.24896 -26.2805 0 0 -93.1342 PRESSURE: 3299900 -11553.2 -118.407 15.6508 -118.407 -11750.9 -163.025 23.6371 -174.895 -13744.9 GPRESSURE: 3299900 444.881 -108.734 102.524 10.8045 339.963 69.6243 200.151 -183.976 -1619.83 PRESSAVG: 3299900 717.103 6.61404 165.448 6.61404 440.666 1.92739 173.579 -9.30475 -1263.54 GPRESSAVG: 3299900 717.415 19.8231 172.945 7.04775 437.043 3.58137 174.275 2.15773 -1261.31 ENERGY: 3299900 6354.2027 12374.3538 5016.9475 242.9141 -113155.2431 1231.3586 0.4152 0.0000 35317.1645 -52617.8868 309.4270 -87935.0513 -52431.7794 310.2870 -12349.6374 -278.3284 456175.5716 -35.2581 -35.6177 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3300000 -22.6169 -7.54355 -25.8702 0 0 -121.713 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3300000 -10772.2 -380.443 184.317 -380.443 -11292.7 -216.766 201.412 -220.079 -13046.3 GPRESSURE: 3300000 1409.85 -200.998 300.61 -238.705 890.393 -108.621 164.425 -33.5794 -976.495 PRESSAVG: 3300000 790.265 -33.6545 162.523 -33.6545 518.378 25.1101 175.916 19.8648 -1235.58 GPRESSAVG: 3300000 794.924 -35.7382 157.167 -27.6821 513.498 28.8099 181.551 14.9362 -1241.26 TIMING: 3300000 CPU: 76788.4, 0.0232495/step Wall: 76788.4, 0.0232495/step, 17.4371 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300000 6376.6823 12224.3368 5012.1174 246.7590 -113354.5381 1444.6488 0.8389 0.0000 35402.5022 -52646.6529 310.1747 -88049.1550 -52464.1699 310.0114 -11703.7456 441.2490 455896.9028 24.3537 22.3886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300000 WRITING COORDINATES TO DCD FILE AT STEP 3300000 WRITING COORDINATES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART VELOCITIES SMD 3300100 -22.5536 -7.39431 -26.4997 0 0 -78.0482 PRESSURE: 3300100 -11604.4 -20.7453 310.537 -20.7453 -12023 -235.309 317.306 -244.483 -13143.9 GPRESSURE: 3300100 521.55 -27.0205 467.726 101.2 311.598 -154.55 300.691 -236.735 -1264.68 PRESSAVG: 3300100 773.209 -16.9321 199.437 -16.9321 397.757 -86.6426 212.712 -93.4081 -1201.76 GPRESSAVG: 3300100 776.394 -21.4424 200.169 -35.5352 406.84 -94.8327 208.757 -97.7334 -1209.44 ENERGY: 3300100 6390.6732 12342.1813 5077.3084 258.6704 -113413.1646 1265.3623 0.6861 0.0000 35442.7827 -52635.5003 310.5276 -88078.2829 -52451.1243 309.7078 -12257.1237 -143.8431 456208.6325 -10.2636 -8.7345 SMD 3300200 -22.6908 -7.12167 -26.2905 0 0 -92.6516 PRESSURE: 3300200 -11219.2 -96.5565 -130.856 -96.5565 -11952 -31.9169 -110.473 -46.6549 -13084 GPRESSURE: 3300200 685.615 189.379 108.667 24.4588 451.394 14.6482 -120.743 90.1454 -1134.72 PRESSAVG: 3300200 825.565 -20.7276 122.797 -20.7276 361.002 -57.7024 130.167 -72.1339 -1150.18 GPRESSAVG: 3300200 814.636 -30.6211 114.732 -17.2017 364.733 -55.112 130.265 -65.6116 -1147.99 ENERGY: 3300200 6403.3001 12345.1153 5046.3982 251.0470 -113068.5861 1053.6948 2.1200 0.0000 35326.6676 -52640.2431 309.5103 -87966.9107 -52450.5533 310.1673 -12085.0885 0.7619 457154.3984 12.1286 10.4583 LDB: ============= START OF LOAD BALANCING ============== 76837.4 LDB: ============== END OF LOAD BALANCING =============== 76837.4 SMD 3300300 -22.5266 -7.45956 -26.1393 0 0 -103.225 PRESSURE: 3300300 -11264.8 -583.866 315.166 -583.866 -12452.9 219.399 322.747 195.516 -13150.4 GPRESSURE: 3300300 671.973 -381.214 213.684 -229.652 158.834 124.106 414.065 76.7815 -1293.27 PRESSAVG: 3300300 765.67 -117.477 200.853 -117.477 407.515 11.7612 215.04 -6.37185 -1174.76 GPRESSAVG: 3300300 766.712 -105.096 210.921 -109.884 400.975 9.49473 215.47 -16.5606 -1164.17 ENERGY: 3300300 6301.9962 12272.0866 5025.7332 259.1372 -113279.6527 1238.3161 3.1166 0.0000 35521.2918 -52657.9752 311.2155 -88179.2670 -52471.3747 310.5749 -12289.3658 -154.1530 457263.7575 -0.5242 1.1710 LDB: ============= START OF LOAD BALANCING ============== 76839.8 LDB: TIME 76839.8 LOAD: AVG 1.55471 MAX 1.60635 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27056 LDB: TIME 76839.8 LOAD: AVG 1.55471 MAX 1.60635 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27056 LDB: ============== END OF LOAD BALANCING =============== 76839.8 SMD 3300400 -22.5077 -7.6313 -25.989 0 0 -113.739 PRESSURE: 3300400 -11303.3 -155.371 260.075 -155.371 -11994.8 -33.2552 258.265 -52.2163 -13059.7 GPRESSURE: 3300400 683.731 -277.851 111.088 -135.643 237.697 -70.5797 218.937 18.2638 -1061.13 PRESSAVG: 3300400 670.881 -84.3798 124.939 -84.3798 345.003 25.2477 124.875 2.88034 -1063.4 GPRESSAVG: 3300400 670.557 -85.6568 126.031 -81.7249 338.508 31.5601 126.02 15.7688 -1059.84 ENERGY: 3300400 6462.6069 12254.8459 5018.9344 233.8718 -113414.8517 1453.0984 2.2149 0.0000 35261.8060 -52727.4733 308.9420 -87989.2793 -52545.7360 310.2495 -12119.2420 -46.5680 457315.7008 -15.8401 -16.9255 SMD 3300500 -22.7633 -7.62481 -26.0041 0 0 -112.755 PRESSURE: 3300500 -11034.6 -44.0311 219.198 -44.0311 -12161.6 297.455 218.274 284.223 -12879.6 GPRESSURE: 3300500 1144.59 -224.441 -39.6615 -62.6395 448.397 60.2445 158.047 386.553 -578.957 PRESSAVG: 3300500 656.66 -61.8656 148.968 -61.8656 342.334 46.228 148.813 32.1025 -1063.85 GPRESSAVG: 3300500 664.979 -55.0455 141.865 -73.9419 345.178 45.9613 147.002 36.3781 -1066.07 ENERGY: 3300500 6362.3220 12288.8827 5015.4394 255.1196 -113461.7183 1478.2322 0.9673 0.0000 35196.1113 -52864.6439 308.3664 -88060.7552 -52671.6348 309.5729 -12025.2767 338.0113 456505.8033 -21.6203 -18.6380 SMD 3300600 -22.5402 -8.06749 -25.7267 0 0 -132.101 PRESSURE: 3300600 -11686 49.9204 96.6578 49.9204 -11911.4 -70.0241 90.6556 -76.8315 -13578.8 GPRESSURE: 3300600 572.449 53.4722 190.115 -67.0751 294.239 -131.64 236.366 -207.826 -1226.78 PRESSAVG: 3300600 654.358 4.22066 108.308 4.22066 495.31 -33.3798 104.031 -45.2297 -1160.61 GPRESSAVG: 3300600 659.307 -6.44777 103.806 13.3864 488.44 -40.3682 103.868 -63.6091 -1157.57 ENERGY: 3300600 6345.9866 12225.7721 5036.7683 245.8661 -113428.2843 1172.5982 0.2965 0.0000 35608.9598 -52792.0368 311.9836 -88400.9965 -52595.8116 309.7349 -12392.0711 -120.0297 456724.7161 -3.6466 -3.2737 SMD 3300700 -22.7445 -7.74256 -26.1047 0 0 -105.903 PRESSURE: 3300700 -11216 41.4039 -93.8341 41.4039 -11926.2 127.26 -77.5356 113.937 -12920.6 GPRESSURE: 3300700 928.957 75.2187 143.717 -51.2015 506.847 203.429 6.89296 37.2372 -870.421 PRESSAVG: 3300700 721.19 2.11637 176.206 2.11637 434.788 28.5331 185.848 16.6873 -1090.69 GPRESSAVG: 3300700 706.069 0.559156 183.241 -3.54516 440.6 29.3831 192.866 26.6891 -1094.25 ENERGY: 3300700 6397.8770 12287.3858 5079.6882 244.2844 -113498.2749 1427.0818 1.1261 0.0000 35294.8817 -52765.9500 309.2318 -88060.8317 -52584.9207 309.5790 -12020.9258 188.4611 456493.2924 21.7623 17.4719 SMD 3300800 -22.9432 -7.79595 -26.0978 0 0 -106.457 PRESSURE: 3300800 -11609 -252.141 333.775 -252.141 -11933.6 -232.134 345.933 -253.997 -12921.6 GPRESSURE: 3300800 653.911 -229.034 86.7114 -305.961 437.579 61.4407 281.285 -96.9981 -899.993 PRESSAVG: 3300800 656.668 -3.63094 156.742 -3.63094 483.866 -28.2379 167.283 -46.7818 -1093.94 GPRESSAVG: 3300800 658.505 2.85003 156.803 6.56711 487.708 -24.2655 157.2 -49.0514 -1100.91 ENERGY: 3300800 6341.4718 12319.6698 5026.3745 247.6813 -113254.0724 1273.7290 2.2120 0.0000 35289.6044 -52753.3296 309.1856 -88042.9340 -52571.2019 309.6140 -12154.7453 63.8322 457174.0366 15.5300 15.1006 SMD 3300900 -23.0055 -7.56849 -26.0262 0 0 -111.503 PRESSURE: 3300900 -11555.6 209.726 149.535 209.726 -11587.2 90.3208 162.622 80.752 -13284.1 GPRESSURE: 3300900 579.472 263.352 116.23 146.687 371.177 -119.16 142.461 3.52933 -1222.49 PRESSAVG: 3300900 616.579 -80.6004 131.543 -80.6004 550.863 -3.62308 142.423 -20.0672 -1163.5 GPRESSAVG: 3300900 619.293 -97.2498 131.787 -72.6656 552.967 -4.47503 140.051 -18.4187 -1162.05 ENERGY: 3300900 6326.1498 12254.5762 5008.2654 273.4545 -113221.9524 1270.0601 1.2061 0.0000 35362.5763 -52725.6639 309.8249 -88088.2401 -52541.5136 309.8977 -12142.3226 -90.6154 456210.4307 1.3149 3.4037 SMD 3301000 -22.9684 -7.61807 -26.0815 0 0 -107.729 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3301000 -11066.2 183.589 -241.061 183.589 -11261.1 59.7332 -228.121 47.3358 -13315.5 GPRESSURE: 3301000 801.989 34.6656 -135.589 -17.2902 806.735 18.8497 -155.713 -125.099 -1080.42 PRESSAVG: 3301000 611.433 55.4903 155.64 55.4903 546.672 55.1551 168.765 44.5354 -1135.67 GPRESSAVG: 3301000 612.283 67.8833 147.158 47.6472 548.231 53.5765 179.054 37.3609 -1137.88 TIMING: 3301000 CPU: 76811.6, 0.0231838/step Wall: 76811.6, 0.0231838/step, 17.3814 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3301000 6340.7284 12205.5631 4998.9118 245.5253 -113418.3532 1441.7783 1.1890 0.0000 35471.1113 -52713.5462 310.7758 -88184.6575 -52527.2158 309.1726 -11880.9410 176.1027 456115.3999 7.4784 7.5436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3301000 WRITING COORDINATES TO DCD FILE AT STEP 3301000 WRITING COORDINATES TO RESTART FILE AT STEP 3301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3301000 FINISHED WRITING RESTART VELOCITIES SMD 3301100 -22.9593 -7.41556 -25.7996 0 0 -127.381 PRESSURE: 3301100 -11790.5 -37.8065 250.595 -37.8065 -12144.9 -7.77277 251.334 -23.236 -13638.3 GPRESSURE: 3301100 423.326 42.5424 72.8793 88.2529 291.62 -104.523 172.594 -42.8443 -1541.34 PRESSAVG: 3301100 748.19 -14.2863 138.082 -14.2863 563.49 20.5837 147.246 7.80906 -1247 GPRESSAVG: 3301100 747.094 -17.1594 140.168 -21.0571 556.435 24.5983 140.708 2.29761 -1244.71 ENERGY: 3301100 6366.5808 12098.5363 5019.4085 257.3891 -113048.7392 1068.2553 0.8520 0.0000 35470.4019 -52767.3153 310.7696 -88237.7172 -52578.7412 309.8158 -12524.5663 -275.4651 456929.3857 21.5611 19.6078 SMD 3301200 -22.6438 -7.36895 -26.0434 0 0 -110.51 PRESSURE: 3301200 -11121.5 -338.594 327.338 -338.594 -10986 136.758 314.198 120.708 -13095.4 GPRESSURE: 3301200 1120.35 -204.359 329.902 -127.717 1162.04 159.81 140.581 -0.483498 -1090.65 PRESSAVG: 3301200 733.965 21.2162 200.124 21.2162 547.058 17.2046 192.793 2.30957 -1267.21 GPRESSAVG: 3301200 734.911 19.9167 202.019 24.9419 548.087 15.0498 193.533 14.4641 -1266.18 ENERGY: 3301200 6424.4110 12216.3043 5052.0022 237.2898 -113423.4930 1406.9932 1.0296 0.0000 35281.3000 -52804.1628 309.1128 -88085.4628 -52619.0384 309.1465 -11734.2847 397.2460 456479.5028 4.6028 5.6062 SMD 3301300 -22.705 -7.74264 -26.1106 0 0 -105.912 PRESSURE: 3301300 -11678.9 -11.6264 -163.584 -11.6264 -11679 161.655 -168.044 154.978 -14083.1 GPRESSURE: 3301300 270.099 25.6633 -132.36 30.6643 525.34 145.139 -94.2167 53.7427 -1889.55 PRESSAVG: 3301300 702.959 -100.083 105.76 -100.083 523.889 94.9783 95.1035 83.8197 -1262.08 GPRESSAVG: 3301300 696.001 -93.7124 109.46 -98.5744 520.436 99.3872 94.1486 74.1528 -1254.62 ENERGY: 3301300 6434.0176 12255.8552 5021.0201 248.5903 -113114.3563 1121.8925 0.2338 0.0000 35319.8015 -52712.9453 309.4501 -88032.7467 -52528.0290 309.1741 -12480.3195 -364.7023 457716.8172 -11.7427 -12.7263 SMD 3301400 -22.6307 -7.61008 -26.0354 0 0 -111.209 PRESSURE: 3301400 -11930.3 146.71 287.182 146.71 -11816.1 210.069 280.996 212.611 -14013.4 GPRESSURE: 3301400 333.812 44.952 407.887 72.1787 327.227 163.67 263.72 182.36 -1873.84 PRESSAVG: 3301400 635.708 -88.15 182.935 -88.15 622.624 41.7752 176.72 39.9525 -1292.92 GPRESSAVG: 3301400 642.95 -86.7861 183.381 -89.2301 630.832 32.3586 171.336 50.3509 -1299.2 ENERGY: 3301400 6502.4838 12247.9942 5046.6690 233.8198 -113336.9747 1332.9826 0.7398 0.0000 35284.1952 -52688.0901 309.1382 -87972.2854 -52502.9462 309.6765 -12586.6097 -404.2684 457614.4601 -11.5296 -8.4716 SMD 3301500 -22.6211 -7.57275 -26.0908 0 0 -107.431 PRESSURE: 3301500 -11036.4 -239.415 -246.383 -239.415 -11556 -14.4341 -249.372 -3.94477 -13245.7 GPRESSURE: 3301500 937.535 -47.1275 -46.8791 -206.935 602.328 122.98 -92.4659 -4.43898 -1097.76 PRESSAVG: 3301500 668.79 -35.2588 102.713 -35.2588 623.083 -12.6056 89.708 -5.79903 -1264.16 GPRESSAVG: 3301500 668.36 -39.7547 99.1356 -41.3601 626.414 -10.2142 90.6132 3.08191 -1264.34 ENERGY: 3301500 6394.0008 12221.3769 5046.5555 232.2311 -113202.3364 1097.8249 0.9978 0.0000 35459.2555 -52750.0940 310.6719 -88209.3494 -52559.6728 309.6331 -11946.0301 147.3669 457328.9794 9.2369 10.1449 SMD 3301600 -22.9783 -7.25111 -25.9131 0 0 -119.846 PRESSURE: 3301600 -11786.6 207.281 -63.0784 207.281 -11993 95.7984 -71.2706 111.806 -13664.2 GPRESSURE: 3301600 769.327 112.052 -38.434 63.5896 220.713 78.4723 74.2926 -11.6737 -1522.18 PRESSAVG: 3301600 620.902 -55.4881 -15.3176 -55.4881 589.986 -17.1737 -21.605 -5.01808 -1309.08 GPRESSAVG: 3301600 626.912 -57.7889 -16.9428 -49.0867 586.294 -9.78192 -10.8205 -10.5857 -1315.49 ENERGY: 3301600 6366.7064 12299.0621 5087.8736 242.0786 -113088.4937 1161.3576 0.7575 0.0000 35173.8946 -52756.7634 308.1718 -87930.6579 -52577.9698 309.6320 -12481.2778 -177.3783 456640.3179 -32.7316 -34.0933 SMD 3301700 -22.8517 -7.4428 -25.8225 0 0 -126.211 PRESSURE: 3301700 -12154.6 -151.758 59.385 -151.758 -11484.2 161.647 67.5734 174.771 -13563.7 GPRESSURE: 3301700 558.789 -330.857 207.917 -83.7757 439.431 184.924 95.946 99.9722 -1389.13 PRESSAVG: 3301700 697.348 -19.2636 15.061 -19.2636 522.985 113.898 12.5874 128.629 -1195.58 GPRESSAVG: 3301700 698.79 -22.8709 12.1773 -17.9808 516.185 106.883 2.01323 124.059 -1190.67 ENERGY: 3301700 6352.8280 12281.1076 5068.5561 256.8588 -113172.0007 1155.0321 0.4408 0.0000 35258.3176 -52798.8596 308.9115 -88057.1773 -52608.4394 309.3724 -12400.8089 -130.3038 457256.5426 8.2512 8.1012 SMD 3301800 -22.8364 -7.13424 -25.7446 0 0 -131.691 PRESSURE: 3301800 -11817 -95.4387 -93.6238 -95.4387 -11799.1 108.296 -97.5345 117.148 -12936.8 GPRESSURE: 3301800 527.935 -123.566 -145.028 -100.277 122.738 -4.42355 38.6198 87.7857 -1127.82 PRESSAVG: 3301800 781.276 -72.1456 -47.5539 -72.1456 434.312 27.2552 -51.0476 39.8094 -1251.78 GPRESSAVG: 3301800 782.541 -61.1143 -49.2631 -74.5473 432.346 33.0458 -33.3666 37.2259 -1256.16 ENERGY: 3301800 6378.2795 12294.0691 4984.9273 238.8206 -113336.8983 1312.4648 0.4284 0.0000 35290.7256 -52837.1832 309.1954 -88127.9088 -52652.8399 310.1483 -12184.3075 -159.0477 456378.6509 -12.0638 -13.7575 SMD 3301900 -22.8225 -7.24554 -25.5575 0 0 -144.763 PRESSURE: 3301900 -10906.4 178.855 43.1296 178.855 -11509.4 -242.174 35.1664 -237.846 -13103.5 GPRESSURE: 3301900 1309.06 -101.516 -37.3434 -17.3428 631.509 -119.921 101.695 -136.951 -1054.54 PRESSAVG: 3301900 782.529 -70.6304 56.8604 -70.6304 342.151 -30.2485 53.3833 -24.1666 -1139.03 GPRESSAVG: 3301900 770.743 -71.586 61.5148 -74.5816 350.357 -22.7747 44.2504 -25.2326 -1137.07 ENERGY: 3301900 6403.2878 12246.9715 5056.4096 250.7672 -113466.1255 1411.7867 0.9519 0.0000 35208.3831 -52887.5677 308.4740 -88095.9508 -52713.0472 309.6545 -11839.7700 295.3464 455981.0663 -4.7847 -5.3250 SMD 3302000 -22.7893 -7.09618 -25.8874 0 0 -121.908 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3302000 -11183.8 22.8134 382.794 22.8134 -11344.4 157.791 383.303 165.262 -13218.7 GPRESSURE: 3302000 870.559 -130.121 332.665 -2.15813 767.731 147.868 329.47 -116.494 -931.11 PRESSAVG: 3302000 780.044 -39.4723 144.062 -39.4723 398.505 -3.21436 140.982 1.99472 -1252.64 GPRESSAVG: 3302000 779.416 -45.654 142.056 -18.8902 403.689 -17.3101 149.728 10.1942 -1254.41 TIMING: 3302000 CPU: 76834.8, 0.0231749/step Wall: 76834.8, 0.0231749/step, 17.3683 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3302000 6303.2692 12275.2365 5004.6326 238.1795 -113207.9132 1278.0351 1.0645 0.0000 35073.6513 -53033.8444 307.2935 -88107.4957 -52846.3741 308.1936 -11915.6586 235.7266 456424.8836 -24.6979 -23.7692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3302000 WRITING COORDINATES TO DCD FILE AT STEP 3302000 WRITING COORDINATES TO RESTART FILE AT STEP 3302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3302000 FINISHED WRITING RESTART VELOCITIES SMD 3302100 -22.9612 -7.15229 -25.7582 0 0 -130.953 PRESSURE: 3302100 -11627.4 -8.34225 85.8673 -8.34225 -12017.2 203.275 89.4936 205.189 -13152.4 GPRESSURE: 3302100 651.569 105.913 219.976 -125.71 130.904 0.491661 -101.214 -34.5734 -941.288 PRESSAVG: 3302100 708.818 -68.284 178.458 -68.284 478.911 91.6063 182.815 97.1081 -1139.47 GPRESSAVG: 3302100 721.189 -52.1279 183.146 -83.2609 468.133 91.195 162.525 97.4707 -1140.48 ENERGY: 3302100 6202.5141 12362.2737 5029.1007 257.4302 -113400.6535 1276.1312 0.8370 0.0000 35169.7609 -53102.6057 308.1356 -88272.3666 -52917.0561 308.5237 -12265.6517 -52.9383 455449.3939 16.0874 16.2801 SMD 3302200 -22.9331 -7.18737 -25.6626 0 0 -137.667 PRESSURE: 3302200 -11753.7 170.803 27.5411 170.803 -12481.9 -253.827 37.4988 -257.141 -13793.1 GPRESSURE: 3302200 462.96 106.805 236.138 160.769 -25.4529 -195.163 86.0557 -288.851 -1573.63 PRESSAVG: 3302200 758.14 -17.811 77.2536 -17.811 430.006 90.501 86.1967 89.4934 -1180.94 GPRESSAVG: 3302200 744.662 -30.0542 71.8854 -13.934 438.465 88.0628 93.3647 90.841 -1177.59 ENERGY: 3302200 6343.6659 12227.7563 5044.4114 252.0673 -113092.8560 1112.7376 0.3235 0.0000 35033.3503 -53078.5436 306.9404 -88111.8938 -52895.7711 308.5477 -12676.2059 -378.7068 456266.3567 2.4034 1.8454 SMD 3302300 -22.8594 -7.21521 -25.8883 0 0 -122.053 PRESSURE: 3302300 -11123 33.6114 -11.1457 33.6114 -11466.3 16.0933 -15.1317 9.45735 -13303.3 GPRESSURE: 3302300 1016.07 88.3741 -85.4935 102.707 798.678 68.1787 86.8163 65.3532 -1014.19 PRESSAVG: 3302300 724.169 18.7938 26.5483 18.7938 467.194 28.4564 29.8921 21.1848 -1188.91 GPRESSAVG: 3302300 725.244 22.8941 36.4497 14.2694 465.96 39.8709 26.5415 14.6017 -1186.34 ENERGY: 3302300 6290.5132 12087.9742 5036.8864 256.5926 -113402.1880 1465.8367 1.3725 0.0000 35127.5750 -53135.4374 307.7660 -88263.0124 -52949.2175 307.9673 -11964.2297 266.8534 456435.1495 0.8176 1.6204 SMD 3302400 -23.016 -7.29358 -25.7641 0 0 -130.754 PRESSURE: 3302400 -11159.3 28.0767 141.783 28.0767 -11389.4 -42.4688 141.167 -43.8227 -13368.5 GPRESSURE: 3302400 597.136 193.024 11.0955 127.126 477.884 137.964 51.9459 35.2698 -1319.26 PRESSAVG: 3302400 778.803 57.6827 71.1168 57.6827 350.825 13.3209 69.9165 8.59987 -1190.87 GPRESSAVG: 3302400 778.507 45.8346 69.8893 58.1798 340.463 16.2233 71.3369 11.0925 -1194.52 ENERGY: 3302400 6224.6778 12302.7165 5026.9984 250.9045 -113422.8262 1228.6982 1.1805 0.0000 35233.0408 -53154.6096 308.6900 -88387.6504 -52971.2017 308.6262 -11972.3945 -81.4140 455775.7423 -20.4138 -25.1829 SMD 3302500 -22.8503 -7.07776 -25.9004 0 0 -121.354 PRESSURE: 3302500 -11469.3 -73.1415 -277.43 -73.1415 -12103.3 -186.427 -281.629 -194.41 -13961.2 GPRESSURE: 3302500 364.866 91.1871 -115.975 67.1079 -112.801 -54.8767 -253.374 -110.643 -1667.2 PRESSAVG: 3302500 831.935 58.8529 4.7193 58.8529 464.907 -77.337 3.99943 -82.9003 -1186.73 GPRESSAVG: 3302500 836.618 59.8302 -4.12085 58.1391 462.7 -82.976 0.996408 -82.7793 -1178.95 ENERGY: 3302500 6294.0251 12220.0018 5056.9825 230.9971 -113322.9549 1168.4600 1.8766 0.0000 35254.1571 -53096.4546 308.8750 -88350.6117 -52904.7228 308.3050 -12511.2441 -471.7114 456729.8185 36.7025 40.1229 SMD 3302600 -23.1563 -7.1876 -25.7492 0 0 -131.929 PRESSURE: 3302600 -11248.1 242.062 -5.40701 242.062 -11253.8 -75.6253 3.84672 -85.7303 -13426.4 GPRESSURE: 3302600 616.338 25.3713 -23.339 169.508 496.149 -39.9739 -2.64069 50.8741 -1142.68 PRESSAVG: 3302600 772.866 112.933 36.4066 112.933 393.381 30.925 34.7679 19.4727 -1221.57 GPRESSAVG: 3302600 782.814 108.583 44.5112 107.075 396.911 18.3631 37.1682 17.8309 -1223.15 ENERGY: 3302600 6318.9279 12302.8776 5064.5134 235.1378 -113235.4510 1254.9559 2.4476 0.0000 34919.1188 -53137.4720 305.9396 -88056.5908 -52947.7825 307.7179 -11976.0773 -10.0659 457827.4032 -18.4414 -14.4758 SMD 3302700 -22.8639 -7.33674 -25.9453 0 0 -118.37 PRESSURE: 3302700 -10994.8 171.412 -13.0821 171.412 -11250.8 -61.5125 -10.8735 -83.6746 -13489.1 GPRESSURE: 3302700 1101.36 201.378 77.2222 -21.4111 862.094 68.1739 -51.6166 -100.419 -1248.62 PRESSAVG: 3302700 740.248 87.5897 25.7375 87.5897 371.916 -5.03908 28.722 -19.3178 -1183.24 GPRESSAVG: 3302700 737.831 86.4521 37.038 101.893 373.618 4.48562 31.9233 -25.357 -1181.99 ENERGY: 3302700 6386.1434 12217.0727 4998.3856 253.3595 -113267.2006 1224.9070 2.1742 0.0000 35153.1460 -53032.0122 307.9900 -88185.1582 -52849.7971 308.8133 -11911.5667 238.2768 457537.1874 -23.6918 -23.5132 SMD 3302800 -22.8345 -7.26527 -26.1499 0 0 -104.224 PRESSURE: 3302800 -12541.6 121.464 192.267 121.464 -12294.3 126.978 202.608 99.1895 -13647.3 GPRESSURE: 3302800 498.737 39.2998 263.35 56.7787 260.148 67.0663 137.533 74.2209 -1302.64 PRESSAVG: 3302800 889.366 0.916059 92.3751 0.916059 387.27 -33.1468 100.62 -57.6507 -1187.45 GPRESSAVG: 3302800 885.175 10.6943 77.4042 -20.2164 394.666 -30.5984 100.023 -54.84 -1188.36 ENERGY: 3302800 6349.9588 12253.2175 5028.6401 259.1694 -113349.1387 1305.1730 2.7512 0.0000 35150.2275 -53000.0011 307.9644 -88150.2286 -52818.4345 309.0098 -12827.7095 -181.2505 457045.9915 29.7278 30.4938 SMD 3302900 -22.8823 -7.24334 -25.8667 0 0 -123.971 PRESSURE: 3302900 -12226.2 144.316 358.696 144.316 -11543.4 217.124 382.107 193.572 -12923.6 GPRESSURE: 3302900 495.206 -24.3796 225.228 126.095 567.674 129.008 371.292 94.7224 -1109.24 PRESSAVG: 3302900 613.328 17.8579 185.081 17.8579 578.19 59.5127 202.609 34.4691 -1095.73 GPRESSAVG: 3302900 615.991 8.4193 188.126 33.4693 572.671 63.6939 201.248 38.4792 -1103.12 ENERGY: 3302900 6310.1953 12304.8578 4983.3585 237.5346 -113276.6743 1230.1898 3.2298 0.0000 35238.7019 -52968.6065 308.7396 -88207.3084 -52786.9389 309.6259 -12231.0793 -15.4530 456195.5360 31.9287 28.5127 SMD 3303000 -22.6974 -7.6701 -26.181 0 0 -102.206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3303000 -11431.3 120.052 72.9258 120.052 -11551.7 -45.6395 103.897 -66.2816 -13506.4 GPRESSURE: 3303000 787.81 -63.996 90.472 34.5328 426.042 49.1071 -53.2952 -15.9202 -1342.09 PRESSAVG: 3303000 717.301 0.982678 128.508 0.982678 458.879 75.9663 152.923 53.0671 -1192.87 GPRESSAVG: 3303000 707.619 13.089 126.769 -3.47441 453.939 67.6552 159.861 41.7799 -1187.21 TIMING: 3303000 CPU: 76857.9, 0.0231741/step Wall: 76857.9, 0.0231741/step, 17.3613 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3303000 6389.7978 12303.1769 5013.7544 244.0926 -113298.4761 1347.9746 3.2093 0.0000 35068.6136 -52927.8570 307.2494 -87996.4706 -52755.5509 309.1025 -12163.1365 -42.7468 455805.4312 -5.5641 -8.5522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3303000 WRITING COORDINATES TO DCD FILE AT STEP 3303000 WRITING COORDINATES TO RESTART FILE AT STEP 3303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3303000 FINISHED WRITING RESTART VELOCITIES SMD 3303100 -22.8162 -7.41883 -25.9565 0 0 -117.869 PRESSURE: 3303100 -11343.3 188.469 270.737 188.469 -11696.2 -161.505 292.277 -180.363 -13451.3 GPRESSURE: 3303100 925.111 -23.6845 191.969 39.7648 343.008 163.562 174.073 -176.214 -1427.02 PRESSAVG: 3303100 754.208 -21.7004 169.746 -21.7004 563.224 -22.1468 195.131 -42.5537 -1238.71 GPRESSAVG: 3303100 760.8 -23.0796 159.668 -18.9755 563.169 -0.9044 199.857 -32.5424 -1237.51 ENERGY: 3303100 6306.5925 12288.2769 5002.7432 264.1610 -113163.2249 1266.2755 1.9989 0.0000 35091.2016 -52941.9751 307.4473 -88033.1768 -52757.9082 308.9154 -12163.5594 -52.9672 456657.4141 26.2392 28.8191 SMD 3303200 -22.7469 -7.50126 -26.0683 0 0 -110.173 PRESSURE: 3303200 -11424.8 111.358 111.061 111.358 -11682.4 -23.6474 131.353 -39.631 -12980.9 GPRESSURE: 3303200 597.003 -75.2961 33.6029 53.4145 363.861 -171.961 225.98 72.4966 -911.069 PRESSAVG: 3303200 687.678 6.33514 187.919 6.33514 464.004 13.0464 210.389 -5.5967 -1196.39 GPRESSAVG: 3303200 687.375 -0.71472 201.115 8.41192 470.63 -0.440892 206.111 3.69216 -1201.66 ENERGY: 3303200 6390.3957 12186.6309 5013.4100 236.8600 -113137.9134 1132.9739 2.6212 0.0000 35289.3226 -52885.6991 309.1831 -88175.0217 -52706.9949 308.7665 -12029.3614 16.5982 456223.8227 -14.9032 -14.5522 SMD 3303300 -22.8689 -7.46172 -25.9244 0 0 -120.238 PRESSURE: 3303300 -11936.4 -5.1338 82.5001 -5.1338 -11698.7 -148.204 88.7558 -158.944 -13961.6 GPRESSURE: 3303300 155.885 -123.449 29.0567 -87.7155 340.568 -212.603 55.0287 -241.519 -1700.74 PRESSAVG: 3303300 626.035 -108.762 176.233 -108.762 558.613 -27.5038 186.556 -41.5825 -1180.86 GPRESSAVG: 3303300 610.288 -104.615 173.08 -102.406 555.825 -30.448 179.093 -39.6608 -1171.99 ENERGY: 3303300 6357.1281 12248.4787 5006.8283 229.0076 -112908.7939 887.0377 1.6149 0.0000 35255.1666 -52923.5320 308.8838 -88178.6986 -52739.5323 309.3140 -12532.2210 -401.4296 456274.3099 1.2628 -1.9582 SMD 3303400 -22.8936 -7.20021 -25.423 0 0 -155.149 PRESSURE: 3303400 -11223.6 -104.421 108.602 -104.421 -11644.9 14.6507 120.538 -1.2289 -13702.6 GPRESSURE: 3303400 824.669 -52.2836 87.676 83.1618 557.459 40.6604 393.661 -1.87194 -1258.17 PRESSAVG: 3303400 679.697 -21.0468 177.685 -21.0468 448.277 11.2614 183.394 -4.53334 -1185.88 GPRESSAVG: 3303400 698.24 -30.3118 180.674 -25.3747 450.377 4.25773 180.29 -19.6519 -1190.13 ENERGY: 3303400 6307.2431 12248.5318 5030.1018 256.2500 -113194.4601 1194.9739 1.7216 0.0000 35272.7078 -52882.9301 309.0375 -88155.6379 -52697.7668 308.8221 -12190.3686 41.3208 455505.1801 -19.3008 -13.8362 SMD 3303500 -23.2168 -6.91907 -25.4071 0 0 -156.319 PRESSURE: 3303500 -11549.4 -30.0319 260.134 -30.0319 -11727.3 -146.033 272.056 -168.739 -13507.1 GPRESSURE: 3303500 695.013 -220.097 92.1715 -5.8431 455.188 -39.006 401.579 -135.401 -1587.78 PRESSAVG: 3303500 695.033 -93.0412 149.181 -93.0412 421.547 -52.2843 156.855 -74.7001 -1105.93 GPRESSAVG: 3303500 691.717 -87.3601 142.387 -95.7981 415.685 -48.8508 166.138 -64.1833 -1113.51 ENERGY: 3303500 6337.4749 12170.5385 4966.2894 250.2722 -113109.5327 1121.3167 3.1241 0.0000 35389.5923 -52870.9247 310.0616 -88260.5170 -52682.0742 309.4409 -12261.2783 -145.8601 456124.7012 3.5487 -2.0360 SMD 3303600 -22.9063 -7.03573 -26.0144 0 0 -114.194 PRESSURE: 3303600 -11417.4 84.0497 267.837 84.0497 -11360 -177.213 277.356 -202.947 -12553.6 GPRESSURE: 3303600 742.142 -14.1349 84.794 105.058 885.668 61.2709 129.681 -169.858 -636.995 PRESSAVG: 3303600 680.192 -17.1538 183.105 -17.1538 491.708 70.1433 192.196 48.7825 -1203.41 GPRESSAVG: 3303600 676.547 -16.3384 176.422 -18.8081 492.59 71.9356 191.404 47.9554 -1204.17 ENERGY: 3303600 6329.6062 12200.7588 5000.4214 246.1404 -113111.8607 1125.2623 3.6240 0.0000 35261.7013 -52944.3463 308.9411 -88206.0476 -52760.7300 309.1272 -11776.9961 330.2714 456212.4380 -10.5031 -11.6775 SMD 3303700 -22.6577 -7.24896 -25.9964 0 0 -115.519 PRESSURE: 3303700 -11911.6 141.803 -8.64055 141.803 -12343 -270.791 13.9878 -295.712 -13313.9 GPRESSURE: 3303700 259.157 53.6881 -28.4265 -49.6967 -115.418 -93.0769 95.5172 -6.01194 -1422.24 PRESSAVG: 3303700 726.668 23.4595 266.696 23.4595 398.997 -53.1482 283.502 -79.6095 -1114.85 GPRESSAVG: 3303700 726.858 23.603 269.614 17.2747 407.772 -51.281 291.831 -93.1347 -1105.78 ENERGY: 3303700 6302.0265 12233.0208 5010.7603 247.1921 -113068.7652 1036.6999 2.6758 0.0000 35275.1811 -52961.2087 309.0592 -88236.3899 -52766.3007 309.0177 -12522.8749 -426.1661 456369.5665 3.6048 9.6181 SMD 3303800 -22.8203 -7.0472 -25.6564 0 0 -139.211 PRESSURE: 3303800 -11688.4 171.01 410.766 171.01 -11933.5 -93.5509 432.477 -110.792 -13285.6 GPRESSURE: 3303800 626.221 314.441 396.001 321.908 330.047 -2.95028 302.138 -173.815 -1371.39 PRESSAVG: 3303800 784.247 -17.9558 215.511 -17.9558 484.45 -72.2852 232.928 -91.7557 -1263.95 GPRESSAVG: 3303800 790.028 -23.4977 208.717 -9.73308 477.687 -80.0952 233.111 -84.4109 -1271.88 ENERGY: 3303800 6438.5851 12374.6416 5000.0956 236.0213 -113129.6073 1162.1045 2.3362 0.0000 34936.8160 -52979.0071 306.0947 -87915.8231 -52796.5302 309.0263 -12302.4692 -138.3740 455862.8395 1.5821 -1.3893 SMD 3303900 -23.0636 -7.15505 -25.7634 0 0 -131.845 PRESSURE: 3303900 -11749.5 92.7947 198.345 92.7947 -11897.1 -299.619 222.787 -308.499 -14112.9 GPRESSURE: 3303900 517.054 44.4908 59.7844 70.3016 512.88 -70.5929 130.224 -71.088 -1573.57 PRESSAVG: 3303900 740.16 4.90464 93.9379 4.90464 502.247 28.7904 116.097 16.4839 -1268.83 GPRESSAVG: 3303900 735.212 5.47403 99.7988 2.42966 504.15 34.2355 113.373 30.3263 -1259.3 ENERGY: 3303900 6385.6775 12185.5349 4991.8113 252.8728 -113192.8072 966.0891 2.9939 0.0000 35427.5709 -52980.2568 310.3943 -88407.8277 -52793.8137 308.8303 -12586.5034 -181.2136 456382.8852 -8.8084 -6.6462 SMD 3304000 -22.8257 -7.57153 -25.9868 0 0 -116.395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3304000 -10840 -59.0252 161.198 -59.0252 -11901.4 39.3881 171.901 27.0622 -13170.9 GPRESSURE: 3304000 1201.46 -40.7897 281.77 -271.337 677.824 151.33 236.886 105.444 -909.334 PRESSAVG: 3304000 719.131 39.7425 208.466 39.7425 483.957 -15.3702 223.124 -26.4857 -1154.22 GPRESSAVG: 3304000 722.665 45.0816 210.497 46.5697 484.642 -17.0767 208.425 -33.7146 -1165.82 TIMING: 3304000 CPU: 76881.2, 0.0232625/step Wall: 76881.2, 0.0232625/step, 17.421 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3304000 6305.4870 12209.8458 5005.3750 245.6044 -113038.6281 1108.3956 1.7897 0.0000 35248.4005 -52913.7300 308.8246 -88162.1305 -52728.3892 308.7234 -11970.7425 323.3174 455875.7442 16.2904 13.8286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3304000 WRITING COORDINATES TO DCD FILE AT STEP 3304000 WRITING COORDINATES TO RESTART FILE AT STEP 3304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3304000 FINISHED WRITING RESTART VELOCITIES SMD 3304100 -23.0712 -7.09854 -25.5609 0 0 -146.052 PRESSURE: 3304100 -11397.8 39.4337 -410.187 39.4337 -11759 -126.114 -397.445 -146.802 -12923.7 GPRESSURE: 3304100 826.341 -115.628 -217.534 -193.288 353.534 -84.1295 -126.715 61.9641 -1094.35 PRESSAVG: 3304100 776.078 10.5059 62.238 10.5059 374.298 -71.1073 73.7236 -85.8112 -1191.41 GPRESSAVG: 3304100 775.609 14.3638 71.6207 -6.14091 372.683 -72.3498 84.1329 -96.155 -1189.3 ENERGY: 3304100 6303.7644 12284.3419 4991.8738 228.6709 -113352.8018 1447.1015 2.3183 0.0000 35183.7693 -52910.9616 308.2583 -88094.7309 -52720.7522 309.1477 -12026.8319 28.5073 456432.5439 -13.6773 -13.6701 SMD 3304200 -22.711 -7.46359 -25.4116 0 0 -156.496 PRESSURE: 3304200 -11903.8 -197.264 49.2472 -197.264 -12070.1 156.922 63.1866 131.892 -12867.5 GPRESSURE: 3304200 448.156 -171.281 108.046 -186.065 366.523 234.694 54.0322 69.9166 -1124.97 PRESSAVG: 3304200 731.581 -19.5292 97.7478 -19.5292 386.973 -24.0118 108.726 -48.5582 -1127.53 GPRESSAVG: 3304200 736.544 -32.896 92.0718 -11.7581 385.302 -27.6483 96.8835 -43.0308 -1121.61 ENERGY: 3304200 6348.7250 12196.8115 5083.8284 248.1751 -113385.4947 1345.0179 2.6480 0.0000 35270.4960 -52889.7929 309.0181 -88160.2889 -52697.8131 309.6267 -12280.4712 -103.4297 457004.8582 -2.9905 0.0788 LDB: ============= START OF LOAD BALANCING ============== 76930.3 LDB: ============== END OF LOAD BALANCING =============== 76930.3 SMD 3304300 -23.0136 -6.9134 -25.5453 0 0 -147.278 PRESSURE: 3304300 -11424.9 29.2829 209.71 29.2829 -12071.3 -260.184 226.899 -272.309 -13169.1 GPRESSURE: 3304300 851.977 0.315863 18.9512 -127.058 488.465 -260.94 251.446 -268.656 -1112.74 PRESSAVG: 3304300 780.138 49.2956 146.73 49.2956 439.901 -28.2385 168.234 -48.5189 -1100.75 GPRESSAVG: 3304300 770.428 60.4615 149.027 61.4934 438.014 -16.8155 173.038 -54.6522 -1105.48 ENERGY: 3304300 6394.4192 12261.3762 5060.8105 266.0600 -113580.0001 1466.6665 1.3414 0.0000 35282.7306 -52846.5956 309.1253 -88129.3263 -52662.2574 309.7196 -12221.7655 75.8996 456201.6953 39.7629 34.3215 LDB: ============= START OF LOAD BALANCING ============== 76932.6 LDB: TIME 76932.6 LOAD: AVG 1.5425 MAX 1.59046 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26193 LDB: TIME 76932.6 LOAD: AVG 1.5425 MAX 1.59046 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26193 LDB: ============== END OF LOAD BALANCING =============== 76932.6 SMD 3304400 -22.794 -7.15657 -25.3357 0 0 -161.91 PRESSURE: 3304400 -11695.3 -215.19 123.759 -215.19 -11719.1 -527.088 140.807 -533.005 -12954.7 GPRESSURE: 3304400 616.48 15.0659 146.479 -109.539 605.819 -58.5715 118.185 -404.344 -928.448 PRESSAVG: 3304400 738.453 -109.505 10.4759 -109.505 410.545 -39.6093 26.8056 -48.997 -1140.01 GPRESSAVG: 3304400 737.063 -113.003 11.2985 -117.052 416.964 -28.9624 31.9822 -40.1887 -1142.78 ENERGY: 3304400 6278.2798 12230.2243 5052.8420 240.5122 -113421.2004 1404.9855 0.9075 0.0000 35386.9832 -52826.4658 310.0387 -88213.4490 -52633.7589 309.3836 -12123.0689 97.9503 456217.3303 2.9959 3.7504 SMD 3304500 -22.5189 -7.13289 -25.8286 0 0 -127.734 PRESSURE: 3304500 -11776.6 -150.078 -90.9023 -150.078 -11563.1 70.1198 -70.7405 69.1841 -13230 GPRESSURE: 3304500 267.627 41.5538 -45.2055 101.332 367.77 149.29 -61.7683 -33.2568 -1346.99 PRESSAVG: 3304500 695.495 -49.9731 -6.87364 -49.9731 484.361 -22.9143 9.90034 -25.5389 -1224.59 GPRESSAVG: 3304500 690.795 -47.7101 -14.314 -46.7833 474.466 -30.6223 12.2895 -37.3604 -1217.55 ENERGY: 3304500 6412.9022 12176.9474 5087.9512 241.2938 -112966.1375 1025.8224 0.8396 0.0000 35163.4264 -52856.9545 308.0801 -88020.3809 -52668.3433 309.7206 -12189.8919 -237.1992 456872.3642 -14.9103 -17.4301 SMD 3304600 -22.9976 -7.27552 -25.7179 0 0 -135.49 PRESSURE: 3304600 -11818.3 -427.253 15.0964 -427.253 -12368 265.539 26.776 257.988 -12718.9 GPRESSURE: 3304600 358.799 -156.79 50.6627 -47.7489 -170.106 87.106 -5.06027 155.566 -737.495 PRESSAVG: 3304600 615.114 103.108 85.9388 103.108 451.607 135.002 102.235 133.414 -1149.57 GPRESSAVG: 3304600 628.146 102.408 94.1754 104.172 459.484 126.766 98.1238 132.831 -1157.59 ENERGY: 3304600 6402.9838 12329.4131 5085.6299 227.2031 -113165.1941 1126.8318 0.3707 0.0000 35231.0996 -52761.6621 308.6730 -87992.7617 -52579.3274 308.6829 -12301.7557 -182.9338 456274.7454 -27.6181 -23.3201 SMD 3304700 -22.7922 -7.22476 -25.6964 0 0 -137.057 PRESSURE: 3304700 -11777.6 40.7583 -526.749 40.7583 -11881.8 -40.7338 -508.074 -50.8806 -13316.9 GPRESSURE: 3304700 482.032 78.5328 -433.044 74.7772 401.163 60.0196 -310.16 -43.8933 -1184.02 PRESSAVG: 3304700 696.722 -18.0557 -0.267628 -18.0557 542.047 104.023 13.1601 90.5759 -1291.44 GPRESSAVG: 3304700 692.55 -16.8987 10.9713 -22.1123 548.737 103.114 16.7668 98.1518 -1290.12 ENERGY: 3304700 6442.4862 12224.9398 5053.3637 234.5238 -113237.9646 1236.9051 0.6437 0.0000 35182.9305 -52862.1718 308.2510 -88045.1022 -52681.2472 309.8203 -12325.4023 -100.2760 456343.8179 -17.5576 -16.2772 SMD 3304800 -22.7692 -7.22387 -24.7459 0 0 -203.163 PRESSURE: 3304800 -11165.5 -101.806 178.369 -101.806 -11602.8 21.0719 207.378 13.4875 -13181.1 GPRESSURE: 3304800 1013.17 -73.7145 98.7437 -129.029 850.651 47.6403 45.1484 -34.1818 -1103.06 PRESSAVG: 3304800 759.387 -60.0086 101.087 -60.0086 484.728 -15.2576 126.865 -23.8973 -1202.48 GPRESSAVG: 3304800 753.982 -72.9335 76.5362 -57.3189 480.275 -10.3186 126.12 -16.4756 -1188.93 ENERGY: 3304800 6426.5886 12328.3775 5039.2085 244.6379 -113312.4878 1317.1929 1.1445 0.0000 35068.5142 -52886.8238 307.2485 -87955.3380 -52704.7055 309.4655 -11983.1667 253.5858 455583.5600 13.8796 15.1093 SMD 3304900 -22.5196 -6.49591 -24.6662 0 0 -208.773 PRESSURE: 3304900 -11415.4 58.1749 211.579 58.1749 -11756.4 63.9859 242.83 48.7068 -13230.9 GPRESSURE: 3304900 1020.58 264.798 204.062 29.046 487.317 2.79662 143.745 0.0514791 -960.269 PRESSAVG: 3304900 843.402 -108.054 54.3311 -108.054 428.902 -85.3149 86.006 -95.5512 -1284.48 GPRESSAVG: 3304900 846.793 -88.724 68.7155 -112.389 426.485 -76.6832 74.8294 -105.933 -1288.31 ENERGY: 3304900 6379.5576 12181.3833 5047.3534 256.5854 -113523.0296 1389.1245 1.9492 0.0000 35443.1907 -52823.8854 310.5312 -88267.0760 -52642.2822 308.9155 -12134.2445 182.5413 454306.5192 -4.0605 -5.0102 SMD 3305000 -22.4512 -6.53845 -24.5981 0 0 -213.574 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3305000 -11948.1 171.563 281.577 171.563 -12298.2 -349.48 320.277 -372.724 -13880 GPRESSURE: 3305000 501.303 27.5224 51.492 113.977 81.3645 -255.795 144.209 -155.266 -1742.45 PRESSAVG: 3305000 837.789 -29.6044 64.8158 -29.6044 537.109 9.36799 93.9387 -12.3834 -1254.17 GPRESSAVG: 3305000 833.624 -32.6523 61.8499 -32.3638 535.24 -3.58949 103.405 -8.68254 -1263.37 TIMING: 3305000 CPU: 76904.4, 0.0232205/step Wall: 76904.4, 0.0232205/step, 17.3831 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3305000 6350.1711 12397.1915 5018.8534 227.5894 -113051.8844 1024.1121 3.6222 0.0000 35204.2934 -52826.0513 308.4381 -88030.3447 -52635.3300 310.0147 -12708.7853 -386.5953 455341.7402 40.2422 35.1656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3305000 WRITING COORDINATES TO DCD FILE AT STEP 3305000 WRITING COORDINATES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART VELOCITIES SMD 3305100 -22.5891 -6.71636 -24.7853 0 0 -200.636 PRESSURE: 3305100 -11689.4 138.374 -126.305 138.374 -11519.6 -140.617 -94.0463 -158.585 -14091.9 GPRESSURE: 3305100 492.635 15.9105 -93.663 3.35746 408.069 136.678 -78.9414 -177.789 -1937.29 PRESSAVG: 3305100 769.708 -10.3515 36.3094 -10.3515 493.425 -93.5055 73.3756 -115.888 -1254.86 GPRESSAVG: 3305100 767.044 -20.0205 39.3061 -7.63031 496.347 -81.6543 68.706 -122.046 -1253.16 ENERGY: 3305100 6431.4912 12344.3816 5026.2015 244.0175 -113326.9756 1186.7407 2.2709 0.0000 35264.7687 -52827.1035 308.9680 -88091.8722 -52646.6620 309.6923 -12433.6589 -345.5297 456102.8123 2.7573 3.4110 SMD 3305200 -22.3351 -6.74276 -24.8376 0 0 -197.072 PRESSURE: 3305200 -10994.8 461.265 105.153 461.265 -11501.3 -167.87 129.693 -191.616 -13146.1 GPRESSURE: 3305200 911.402 301.628 148.806 229.303 633.222 12.5021 106.683 -110.803 -1057.19 PRESSAVG: 3305200 703.516 53.6175 121.792 53.6175 589.295 -48.593 154.394 -70.2285 -1413.2 GPRESSAVG: 3305200 698.933 62.1117 123.954 46.2725 593.438 -55.3923 163.155 -65.3731 -1409.81 ENERGY: 3305200 6371.6825 12189.8850 5039.0057 233.3867 -113384.6034 1387.2387 1.8036 0.0000 35292.3630 -52869.2382 309.2097 -88161.6012 -52682.7548 310.2116 -11880.6953 162.4768 455196.8703 -40.1298 -39.1463 SMD 3305300 -22.2301 -7.33381 -25.0716 0 0 -180.882 PRESSURE: 3305300 -11333.1 428.693 188.434 428.693 -11962.1 -205.579 206.542 -233.611 -13694.2 GPRESSURE: 3305300 827.818 178.301 -64.5338 196.404 401.081 -212.023 194.332 -103.653 -1419.11 PRESSAVG: 3305300 649.397 57.514 61.0303 57.514 540.179 -62.5323 81.7342 -90.3746 -1259.62 GPRESSAVG: 3305300 660.796 49.1945 49.8779 69.0625 539.113 -58.2202 67.3855 -95.6106 -1261.53 ENERGY: 3305300 6296.6758 12335.7377 5026.1233 244.9962 -113413.0610 1245.7642 2.0551 0.0000 35391.1153 -52870.5935 310.0749 -88261.7088 -52678.1465 309.7595 -12329.7944 -63.4051 455299.2063 -23.3489 -20.5412 SMD 3305400 -21.7638 -7.48517 -25.2737 0 0 -166.906 PRESSURE: 3305400 -11092.2 87.1213 51.0411 87.1213 -11775.8 -233.086 64.8523 -267.81 -13178.4 GPRESSURE: 3305400 1086.06 -10.037 82.4559 15.1181 886.585 -203.602 -114.885 -377.209 -954.717 PRESSAVG: 3305400 692.282 59.3187 86.293 59.3187 589.609 -58.4878 98.5244 -90.4032 -1229.21 GPRESSAVG: 3305400 694.324 61.717 87.5291 57.0043 591.371 -64.1185 99.8469 -88.9015 -1221.74 ENERGY: 3305400 6395.0266 12234.7855 5011.9764 245.9531 -113409.0061 1381.2473 3.0488 0.0000 35355.3187 -52781.6497 309.7613 -88136.9684 -52599.5328 310.1596 -12015.4566 339.3088 455523.0856 17.5587 21.3168 SMD 3305500 -22.0798 -7.42289 -25.4351 0 0 -155.768 PRESSURE: 3305500 -12261.2 173.872 25.7899 173.872 -11984.2 241.149 52.8937 205.709 -12909.7 GPRESSURE: 3305500 410.239 117.888 96.7025 167.953 647.809 -12.1186 77.2404 75.7808 -738.845 PRESSAVG: 3305500 638.702 -54.3854 -6.33797 -54.3854 386.6 -56.7935 13.4368 -93.5927 -1008.81 GPRESSAVG: 3305500 637.86 -53.9177 3.24156 -51.7788 383.971 -63.9251 26.0339 -80.6456 -1011.36 ENERGY: 3305500 6358.9509 12203.3664 5018.6874 229.2057 -113376.9781 1208.9094 3.7397 0.0000 35454.5233 -52899.5953 310.6305 -88354.1186 -52717.5787 309.5839 -12385.0514 106.4008 455715.8075 5.4964 3.4887 SMD 3305600 -22.6491 -7.75492 -25.8012 0 0 -130.398 PRESSURE: 3305600 -12374.6 160.952 -93.8939 160.952 -11821.5 419.775 -73.3632 386.229 -13713.8 GPRESSURE: 3305600 -50.2713 -33.6909 -100.76 164.489 113.117 287.108 38.5659 48.2373 -1597.11 PRESSAVG: 3305600 662.004 -49.3149 35.0205 -49.3149 375.737 11.5789 63.1151 -22.4385 -1032.54 GPRESSAVG: 3305600 657.18 -42.9856 27.7797 -45.6096 375.154 15.4245 61.1426 -24.2137 -1041.16 ENERGY: 3305600 6387.1151 12273.0277 5057.5715 263.4267 -112929.0356 950.6782 3.3067 0.0000 35073.9250 -52919.9847 307.2959 -87993.9097 -52737.6896 309.6393 -12636.6274 -511.4207 456228.9153 1.7337 -2.9427 SMD 3305700 -22.3643 -7.72544 -25.8757 0 0 -125.293 PRESSURE: 3305700 -11177.2 257.721 33.1504 257.721 -11048.1 389.694 54.0067 361.189 -12775.4 GPRESSURE: 3305700 719.275 83.7243 -32.5408 -29.5543 914.531 198.591 245.009 55.1167 -915.066 PRESSAVG: 3305700 589.907 9.03575 -50.4469 9.03575 541.794 35.0487 -27.0898 4.98291 -1054.5 GPRESSAVG: 3305700 586.404 21.7748 -50.5503 3.18772 540.63 36.2782 -32.5766 3.32632 -1053.94 ENERGY: 3305700 6391.0270 12217.9131 5071.6529 244.5502 -113254.8851 1207.8768 1.9683 0.0000 35115.2236 -53004.6733 307.6577 -88119.8969 -52817.3694 308.0862 -11666.9092 239.5802 455434.7313 25.7323 24.3646 SMD 3305800 -22.701 -7.84257 -25.888 0 0 -124.504 PRESSURE: 3305800 -11830.9 428.53 66.7112 428.53 -11847.1 121.924 71.0811 94.4567 -13055.6 GPRESSURE: 3305800 39.0899 128.31 73.1401 53.4324 38.2047 -42.6342 -42.4432 -22.8337 -1258 PRESSAVG: 3305800 599.397 17.3238 -117.629 17.3238 512.903 143.588 -106.87 113.479 -1110.46 GPRESSAVG: 3305800 592.314 -2.77053 -114.469 18.277 518.739 140.987 -105.308 110.509 -1114.38 ENERGY: 3305800 6350.0492 12257.2361 5084.9132 254.1391 -113110.3534 1038.8980 1.5696 0.0000 35194.4038 -52929.1446 308.3515 -88123.5484 -52741.6601 309.2385 -12244.4968 -393.5677 456756.5831 0.6123 -1.1096 SMD 3305900 -22.1968 -7.69331 -25.7903 0 0 -131.363 PRESSURE: 3305900 -10517.6 -289.758 -59.8408 -289.758 -10756.7 285.099 -65.8176 275.758 -12413.5 GPRESSURE: 3305900 1658.59 -50.1255 70.3082 -296.86 1328.1 180.534 -232.742 237.078 -419.11 PRESSAVG: 3305900 657.578 45.8473 9.0817 45.8473 392.358 94.6613 10.4598 73.4764 -1094.09 GPRESSAVG: 3305900 663.668 46.9623 17.5119 54.5837 397.307 91.7879 17.7024 74.3992 -1085.08 ENERGY: 3305900 6299.3087 12188.8172 5010.9680 259.7848 -113802.7655 1719.7220 0.6482 0.0000 35324.4769 -52999.0397 309.4911 -88323.5166 -52815.1109 309.1870 -11229.2967 855.8596 455184.5756 -14.7172 -8.0349 SMD 3306000 -22.1192 -7.35179 -25.6176 0 0 -143.435 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3306000 -10978.5 -347.67 -251.334 -347.67 -11707.2 76.0353 -267.704 73.5864 -13436.3 GPRESSURE: 3306000 946.493 51.4517 -40.3659 88.8103 308.484 -14.4315 -46.668 49.6059 -1486.68 PRESSAVG: 3306000 583.745 -145.634 -52.2804 -145.634 424.141 92.0924 -65.3767 85.169 -1036.53 GPRESSAVG: 3306000 593.169 -140.109 -57.5883 -140.74 422.196 109.016 -72.4258 81.3901 -1039.16 TIMING: 3306000 CPU: 76927.6, 0.0231574/step Wall: 76927.6, 0.0231574/step, 17.3294 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3306000 6355.6404 12321.8190 5011.5608 270.9194 -113535.6204 1309.5592 0.7531 0.0000 35297.9614 -52967.4071 309.2588 -88265.3685 -52783.3521 308.9570 -12040.6812 -77.2329 455757.3899 -9.5465 -7.9300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3306000 WRITING COORDINATES TO DCD FILE AT STEP 3306000 WRITING COORDINATES TO RESTART FILE AT STEP 3306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3306000 FINISHED WRITING RESTART VELOCITIES SMD 3306100 -22.5681 -7.54456 -25.5734 0 0 -146.575 PRESSURE: 3306100 -12030.8 64.5829 189.399 64.5829 -12092.6 -17.2628 179.989 -30.2031 -13134.3 GPRESSURE: 3306100 379.596 108.221 115.744 147.05 494.452 21.52 137.214 -98.2273 -985.274 PRESSAVG: 3306100 743.561 -38.5124 48.5557 -38.5124 580.029 152.199 36.6125 145.094 -1275.23 GPRESSAVG: 3306100 745.103 -37.4221 48.2612 -47.0306 575.928 143.697 43.8723 150.358 -1270.14 ENERGY: 3306100 6356.7168 12265.1794 5030.7406 263.8532 -113171.8638 1153.9934 0.8188 0.0000 35131.8582 -52968.7034 307.8035 -88100.5616 -52792.6962 309.0815 -12419.2425 -37.0753 455774.9468 16.1215 16.9649 SMD 3306200 -22.7059 -7.53418 -25.9086 0 0 -123.354 PRESSURE: 3306200 -11507.9 146.256 302.586 146.256 -11776 296.236 299.11 286.311 -13374.2 GPRESSURE: 3306200 794.855 6.85715 382.44 120.771 647.099 101.278 236.101 129.639 -1146.18 PRESSAVG: 3306200 596.151 51.7554 135.131 51.7554 472.592 -3.29781 131.919 -12.6149 -1200.15 GPRESSAVG: 3306200 596.63 46.3141 126.418 41.8502 475.501 -14.6447 122.816 -15.6417 -1201.98 ENERGY: 3306200 6362.2275 12355.3162 4983.0680 248.7671 -113421.0374 1265.5257 0.9592 0.0000 35210.2352 -52994.9385 308.4902 -88205.1736 -52809.0631 308.8242 -12219.3825 98.5895 456727.2452 -43.8035 -43.2817 SMD 3306300 -22.6206 -7.76718 -26.0883 0 0 -110.94 PRESSURE: 3306300 -11629.3 352.451 52.0856 352.451 -11840.5 293.682 51.1101 283.752 -12988.4 GPRESSURE: 3306300 423.773 325.909 202.306 300.717 274.484 428.021 135.259 79.6811 -1233.88 PRESSAVG: 3306300 761.231 14.626 34.891 14.626 450.192 36.5315 33.0327 26.2607 -1189.03 GPRESSAVG: 3306300 757.435 8.78912 41.5649 18.4791 443.915 39.6956 39.4722 32.0735 -1192.25 ENERGY: 3306300 6465.4790 12326.2197 5041.4044 257.8048 -113393.0403 1372.4739 0.5045 0.0000 34881.2258 -53047.9282 305.6076 -87929.1540 -52869.7255 308.6219 -12152.7236 -178.5392 456518.6517 7.4636 3.0330 SMD 3306400 -21.9731 -7.86631 -25.9803 0 0 -118.511 PRESSURE: 3306400 -11437 -27.19 261.985 -27.19 -12065.1 -183.214 264.665 -192.808 -14026.8 GPRESSURE: 3306400 1110.72 -55.4562 234.464 70.313 487.679 -16.809 80.4955 -213.372 -1755.07 PRESSAVG: 3306400 721.244 77.1191 128.623 77.1191 419.863 182.517 128.21 174.577 -1164.13 GPRESSAVG: 3306400 726.906 88.0487 136.369 82.4624 422.371 199.912 128.594 170.809 -1162.33 ENERGY: 3306400 6393.7675 12269.5452 5018.8727 244.6392 -113403.2605 1344.4061 1.5142 0.0000 35080.2727 -53050.2430 307.3515 -88130.5156 -52870.6036 307.8416 -12509.6174 -52.2248 456160.2297 -7.6748 -4.3505 SMD 3306500 -21.8252 -7.83157 -26.3154 0 0 -95.2973 PRESSURE: 3306500 -11746.3 39.6616 117.277 39.6616 -11679.6 105.105 122.363 89.9482 -13864.6 GPRESSURE: 3306500 719.477 -73.678 169.923 -85.666 503.729 89.1346 -37.5153 148.125 -1505.77 PRESSAVG: 3306500 765.463 158.35 135.368 158.35 573.491 61.8961 140.891 50.1274 -1299.21 GPRESSAVG: 3306500 759.416 157.419 121.166 154.503 568.972 51.2723 140.468 45.7129 -1297.51 ENERGY: 3306500 6317.9500 12300.2526 5044.5467 237.4482 -113457.5963 1252.3362 1.7236 0.0000 35172.4129 -53130.9260 308.1588 -88303.3389 -52945.1752 308.0754 -12430.1494 -94.1891 455867.8351 13.2465 10.2918 SMD 3306600 -21.6574 -7.61005 -25.959 0 0 -120.129 PRESSURE: 3306600 -11411.7 93.6197 191.869 93.6197 -11259.4 134.285 200.815 130.434 -13390.4 GPRESSURE: 3306600 780.652 105.802 301.796 328.852 733.419 160.852 124.794 61.0628 -1230.35 PRESSAVG: 3306600 723.071 69.9909 212.374 69.9909 614.319 102.895 217.513 93.0306 -1341.45 GPRESSAVG: 3306600 722.436 69.5255 222.427 65.0012 613.867 104.277 211.237 94.9807 -1349.97 ENERGY: 3306600 6378.1837 12221.2058 5052.8994 248.4029 -113676.8411 1417.9142 1.6986 0.0000 35099.3794 -53257.1570 307.5189 -88356.5364 -53067.9246 308.5311 -12020.4962 94.5749 455997.5712 -1.3544 -4.5558 SMD 3306700 -21.8233 -7.58451 -26.2926 0 0 -97.0201 PRESSURE: 3306700 -11151.4 -56.8751 382.072 -56.8751 -11717.1 -166.896 389.371 -166.001 -13316.5 GPRESSURE: 3306700 1010.22 31.7128 443.467 -112.581 407.387 19.3603 264.392 41.2022 -1023.51 PRESSAVG: 3306700 723.251 55.5187 99.2418 55.5187 506.34 86.0161 107.079 85.6995 -1268.55 GPRESSAVG: 3306700 727.258 47.7587 92.236 60.3534 506.078 82.6688 119.272 91.7216 -1263.08 ENERGY: 3306700 6353.8104 12251.5845 4980.1152 255.6770 -113343.6079 1187.5134 1.0123 0.0000 35057.3961 -53256.4991 307.1511 -88313.8952 -53065.8580 308.1320 -12061.7030 131.3669 455945.5786 -12.9862 -9.9152 SMD 3306800 -21.8916 -7.70074 -26.3398 0 0 -93.8093 PRESSURE: 3306800 -11703.6 244.719 308.646 244.719 -12272.5 222.024 313.752 221.867 -13369.3 GPRESSURE: 3306800 401.405 118.685 161.071 166.414 -185.57 230.337 71.8662 210.696 -1385.6 PRESSAVG: 3306800 822.241 147.785 259.464 147.785 445.09 118.977 261.152 119.601 -1232.68 GPRESSAVG: 3306800 821.127 138.852 253.882 146.484 448.741 122.24 254.593 98.8784 -1225.67 ENERGY: 3306800 6333.7874 12130.8939 4993.9144 247.3913 -113157.7480 1105.1487 1.1224 0.0000 35144.7170 -53200.7729 307.9162 -88345.4899 -53016.7587 308.6267 -12448.4494 -389.9215 456996.9491 11.5494 14.7314 SMD 3306900 -21.9621 -8.20543 -26.4251 0 0 -87.9501 PRESSURE: 3306900 -11931.9 544.783 553.926 544.783 -12051.2 -107.748 558.579 -118.748 -13258.2 GPRESSURE: 3306900 226.066 182.781 367.499 146.071 163.527 -47.3112 286.833 -95.0547 -1430.69 PRESSAVG: 3306900 776.461 109.16 186.784 109.16 411.492 197.614 193.615 193.602 -1109.47 GPRESSAVG: 3306900 778.01 113.11 190.755 107.499 400.625 192.674 197.881 215.596 -1118.78 ENERGY: 3306900 6403.7514 12141.1467 5011.1815 240.5262 -113107.2592 1160.1748 1.0517 0.0000 35009.9801 -53139.4467 306.7357 -88149.4269 -52959.0202 307.5140 -12413.7636 -347.0333 455749.6511 26.1610 19.9508 SMD 3307000 -22.4988 -8.14065 -26.2549 0 0 -99.8481 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3307000 -11389.4 672.265 424.263 672.265 -11579.1 185.857 432.295 182.988 -12659.6 GPRESSURE: 3307000 977.05 250.883 378.265 177.414 794.982 106.878 197.244 87.4769 -532.199 PRESSAVG: 3307000 739.951 148.017 263.934 148.017 458.364 123.151 269.668 112.934 -1215.86 GPRESSAVG: 3307000 733.303 154.14 269.319 150.466 473.548 133.823 260.036 102.12 -1205.93 TIMING: 3307000 CPU: 76950.9, 0.023358/step Wall: 76950.9, 0.023358/step, 17.4731 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3307000 6362.3855 12132.2391 4981.3399 239.2558 -113293.6093 1213.0051 0.9978 0.0000 35157.9632 -53206.4229 308.0322 -88364.3861 -53023.5471 307.9458 -11876.0334 413.2776 454765.6835 -5.8490 0.3069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3307000 WRITING COORDINATES TO DCD FILE AT STEP 3307000 WRITING COORDINATES TO RESTART FILE AT STEP 3307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3307000 FINISHED WRITING RESTART VELOCITIES SMD 3307100 -22.3881 -8.15436 -26.0669 0 0 -112.977 PRESSURE: 3307100 -10561.4 348.216 251.029 348.216 -11766.6 337.392 261.962 319.065 -13012.3 GPRESSURE: 3307100 1331.68 142.49 215.864 126.056 485.082 353.709 244.172 197.46 -898.589 PRESSAVG: 3307100 747.38 169.547 281.246 169.547 360.043 144.45 292.693 136.957 -1204.5 GPRESSAVG: 3307100 751.341 169.335 271.33 178.826 363.442 133.017 290.866 138.51 -1209.37 ENERGY: 3307100 6260.5879 12251.0680 5048.1360 249.9664 -113386.6009 1107.1932 3.0154 0.0000 35210.3648 -53256.2693 308.4913 -88466.6341 -53068.6536 308.1960 -11780.1056 306.0594 454862.9378 -32.3589 -31.5276 SMD 3307200 -22.2789 -7.866 -26.4088 0 0 -89.2951 PRESSURE: 3307200 -11504 203.193 192.331 203.193 -12146.2 431.956 202.611 406.888 -13704.9 GPRESSURE: 3307200 607.353 96.5628 119.271 171.615 262.227 246.059 279.373 372.218 -1323.62 PRESSAVG: 3307200 869.984 37.7952 223.884 37.7952 346.828 192.985 232.494 171.395 -1143.58 GPRESSAVG: 3307200 863.687 36.1319 236.143 29.2721 339.946 193.929 246.251 169.823 -1145.31 ENERGY: 3307200 6341.3462 12163.3992 5016.0710 251.8327 -113319.9072 1140.1233 2.5374 0.0000 35138.3418 -53266.2556 307.8603 -88404.5973 -53077.7134 308.5262 -12451.7293 -151.3455 455963.8639 24.4110 19.4407 SMD 3307300 -22.7118 -7.75076 -25.988 0 0 -118.598 PRESSURE: 3307300 -11495.9 -565.735 580.739 -565.735 -11697.7 677.094 599.51 664.404 -13956.8 GPRESSURE: 3307300 611.844 -275.742 297.121 -433.678 744.927 550.066 477.024 582.968 -1451.54 PRESSAVG: 3307300 768.009 50.6634 233.128 50.6634 405.061 77.0019 251.216 55.8989 -1131.42 GPRESSAVG: 3307300 772.091 60.4413 220.11 56.3838 403.114 84.0657 244.939 57.0898 -1127.15 ENERGY: 3307300 6384.9957 12240.3556 5023.5772 242.3965 -113502.9244 1122.4535 2.7235 0.0000 35212.6545 -53273.7681 308.5114 -88486.4226 -53090.1195 308.5266 -12383.4528 -31.5896 454772.1791 13.8845 16.0179 SMD 3307400 -23.1993 -7.84409 -26.3417 0 0 -94.0981 PRESSURE: 3307400 -11410.9 -316.434 158.113 -316.434 -11796.2 609.578 155.48 591.64 -13421.2 GPRESSURE: 3307400 655.985 -151.666 222.345 140.977 595.403 454.876 202.085 298.123 -1212.66 PRESSAVG: 3307400 721.433 8.73761 248.6 8.73761 495.74 182.984 260.399 166.691 -1215.29 GPRESSAVG: 3307400 727.976 12.5664 264.165 6.53607 496.305 185.326 259.669 162.751 -1214.2 ENERGY: 3307400 6292.3158 12205.4318 5043.9861 267.8008 -113623.1810 1162.2541 1.7984 0.0000 35315.8143 -53333.7797 309.4152 -88649.5940 -53142.3880 308.4310 -12209.4368 12.9097 454913.4890 0.6288 3.3615 SMD 3307500 -23.566 -7.74389 -26.0834 0 0 -112.112 PRESSURE: 3307500 -11717.4 -57.7381 -109.03 -57.7381 -12151.3 73.8108 -105.359 59.1807 -12958.3 GPRESSURE: 3307500 348.736 146.249 -170.854 297.851 259.603 -49.2989 -90.7957 -5.66742 -727.542 PRESSAVG: 3307500 639.01 42.5231 189.725 42.5231 459.179 91.0256 192.48 77.6892 -1191.24 GPRESSAVG: 3307500 638.442 36.3071 177.999 30.2535 457.358 89.6901 187.154 91.2421 -1204.81 ENERGY: 3307500 6312.4747 12116.9039 5078.0596 257.3439 -113447.7004 1153.2011 3.0496 0.0000 35217.8721 -53308.7956 308.5571 -88526.6677 -53124.0892 308.2962 -12275.6788 -39.7342 454855.9655 -31.0181 -36.3355 SMD 3307600 -23.5665 -7.60594 -26.3441 0 0 -94.0654 PRESSURE: 3307600 -11499.8 -143.836 293.809 -143.836 -12211.2 299.157 289.563 289.847 -13492 GPRESSURE: 3307600 452.451 -13.7122 81.954 -59.8854 221.271 355.141 136.603 242.843 -1288.75 PRESSAVG: 3307600 681.214 57.2765 153.411 57.2765 336.254 156.644 149.555 144.294 -992.057 GPRESSAVG: 3307600 684.053 56.2765 155.793 62.7995 336.246 161.586 153.705 131.415 -981.301 ENERGY: 3307600 6431.0847 12271.5793 5025.9492 243.6761 -113113.5077 1016.4990 2.7201 0.0000 34779.6082 -53342.3911 304.7173 -88121.9993 -53153.4142 307.1737 -12401.0065 -205.0091 455079.0778 8.4702 12.9995 SMD 3307700 -23.2216 -7.43089 -26.2733 0 0 -99.0577 PRESSURE: 3307700 -12265.1 33.2543 155.182 33.2543 -12357.7 -123.28 162.002 -132.47 -13633.9 GPRESSURE: 3307700 135.988 -83.308 34.5127 -196.672 221.661 7.68335 126.959 -13.5765 -1421.27 PRESSAVG: 3307700 717.248 19.5819 103.351 19.5819 436.561 44.3508 101.953 37.3242 -1083.18 GPRESSAVG: 3307700 711.526 23.2311 103.632 22.2683 438.523 33.6895 107.652 44.8046 -1090.78 ENERGY: 3307700 6434.0949 12211.1901 4948.0756 239.6954 -113341.3699 942.7299 0.8997 0.0000 35254.9100 -53309.7743 308.8816 -88564.6843 -53128.5427 307.5131 -12752.2245 -354.5398 455100.3328 23.5439 19.7555 SMD 3307800 -23.0671 -7.68282 -26.1292 0 0 -109.135 PRESSURE: 3307800 -11319.3 -0.232269 257.829 -0.232269 -11877 -81.2901 264.922 -98.6372 -13213.2 GPRESSURE: 3307800 1136.42 59.1891 134.253 240.035 454.924 -123.321 189.936 -6.67049 -1051.46 PRESSAVG: 3307800 765.42 24.4097 147.189 24.4097 366.478 -41.6444 152.956 -57.0031 -1111.23 GPRESSAVG: 3307800 757.079 18.4798 141.756 22.0708 368.225 -38.1845 143.087 -59.9964 -1110.5 ENERGY: 3307800 6377.2261 12217.4360 5046.6355 247.9429 -113420.7803 1187.2930 1.4195 0.0000 35148.5165 -53194.3109 307.9494 -88342.8274 -53014.8678 307.8677 -12136.4809 179.9597 454945.2308 6.8883 4.9349 SMD 3307900 -23.3188 -7.71008 -26.5123 0 0 -82.5889 PRESSURE: 3307900 -10951.2 332.934 -24.0401 332.934 -11842.8 -20.4804 -14.227 -30.4024 -12828.8 GPRESSURE: 3307900 1135.05 282.083 2.74141 166.74 463.715 -34.6788 -68.0706 -17.0454 -980.212 PRESSAVG: 3307900 788.71 -8.24459 130.362 -8.24459 312.871 128.438 138.891 114.609 -1119.72 GPRESSAVG: 3307900 797.163 -5.63094 134.213 -2.81222 310.633 117.497 143.553 121.593 -1114.98 ENERGY: 3307900 6384.5166 12197.7973 5044.4739 265.1222 -113297.4100 1149.8980 2.1506 0.0000 35046.7648 -53206.6866 307.0580 -88253.4514 -53023.9273 308.4861 -11874.2797 206.1841 456286.4029 -6.0451 -2.3944 SMD 3308000 -23.1187 -7.74158 -26.3794 0 0 -91.893 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3308000 -11532.2 146.918 -291.777 146.918 -12000.7 27.2104 -285.823 23.3593 -13430 GPRESSURE: 3308000 411.077 -263.714 -169.907 184.016 243.37 82.6083 -198.514 195.334 -1427.64 PRESSAVG: 3308000 674.539 81.6766 147.701 81.6766 338.361 149.896 153.996 140.462 -984.497 GPRESSAVG: 3308000 670.123 80.3233 145.856 81.4563 338.528 158.327 160.397 132.846 -986.793 TIMING: 3308000 CPU: 76974.3, 0.0233344/step Wall: 76974.3, 0.0233344/step, 17.4489 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3308000 6348.8322 12145.4561 5054.9931 259.5673 -113212.6613 1142.7361 1.8047 0.0000 35092.3067 -53166.9652 307.4570 -88259.2719 -52974.9918 307.6167 -12320.9517 -257.7316 456463.3642 9.4676 7.2861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3308000 WRITING COORDINATES TO DCD FILE AT STEP 3308000 WRITING COORDINATES TO RESTART FILE AT STEP 3308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3308000 FINISHED WRITING RESTART VELOCITIES SMD 3308100 -23.1706 -7.63504 -26.4034 0 0 -90.2963 PRESSURE: 3308100 -11259.9 659.953 278.389 659.953 -12306.9 -245.883 265.978 -251.558 -12510.6 GPRESSURE: 3308100 505.472 441.788 224.522 480.969 -67.1959 -110.196 130.155 -115.353 -825.138 PRESSAVG: 3308100 679.572 76.6208 82.8237 76.6208 380.197 96.5934 82.427 91.4373 -1115.8 GPRESSAVG: 3308100 672.365 78.5095 89.2233 67.7243 381.95 97.9245 76.547 93.4877 -1111.2 ENERGY: 3308100 6309.7322 12281.0073 4996.5810 243.8720 -113172.8230 1014.1832 1.8503 0.0000 35144.4186 -53181.1785 307.9135 -88325.5970 -52993.0251 308.3267 -12025.7859 -128.9537 455719.6577 -18.6784 -18.9603 SMD 3308200 -23.2659 -7.54851 -26.3595 0 0 -93.4134 PRESSURE: 3308200 -11234.7 118.642 -25.339 118.642 -11832.9 197.866 -50.8296 193.907 -13087.3 GPRESSURE: 3308200 992.472 100.358 113.068 143.239 644.007 242.092 2.06513 205.697 -1217.75 PRESSAVG: 3308200 705.909 40.5235 115.943 40.5235 425.824 127.648 96.5507 120.387 -1053.3 GPRESSAVG: 3308200 716.624 35.375 105.864 50.4651 424.9 132.869 97.9124 122.058 -1042.7 ENERGY: 3308200 6323.4124 12267.2383 5015.0710 232.8027 -113105.1834 1116.8501 2.1524 0.0000 34967.4297 -53180.2268 306.3629 -88147.6565 -53003.6736 308.0537 -12051.6388 139.5765 454837.2588 26.1441 32.9424 LDB: ============= START OF LOAD BALANCING ============== 77023.3 LDB: ============== END OF LOAD BALANCING =============== 77023.3 SMD 3308300 -23.0983 -7.44917 -26.1354 0 0 -109.052 PRESSURE: 3308300 -10868.4 93.5784 246.524 93.5784 -12716.8 164.609 233.927 159.665 -13164.5 GPRESSURE: 3308300 989.103 -5.60954 347.041 148.162 138.026 337.575 188.651 312.4 -1031.84 PRESSAVG: 3308300 754.931 109.108 -21.3782 109.108 260.383 -69.8897 -42.0502 -72.8543 -1098.45 GPRESSAVG: 3308300 752.775 111.185 -11.3225 110.917 262.324 -75.2589 -37.9502 -74.4396 -1106.34 ENERGY: 3308300 6376.7120 12209.0295 5042.5614 264.3492 -113273.5695 1104.1588 2.1773 0.0000 35077.1011 -53197.4802 307.3237 -88274.5813 -53022.4770 308.0061 -12249.9113 31.7631 455513.9182 -27.7121 -30.4120 LDB: ============= START OF LOAD BALANCING ============== 77025.6 LDB: TIME 77025.6 LOAD: AVG 1.53541 MAX 1.59333 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25238 LDB: TIME 77025.6 LOAD: AVG 1.53541 MAX 1.59333 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25238 LDB: ============== END OF LOAD BALANCING =============== 77025.6 SMD 3308400 -22.5447 -7.29915 -26.0043 0 0 -118.23 PRESSURE: 3308400 -11365.1 210.232 58.7892 210.232 -11997.4 369.622 53.1056 366.967 -13198.7 GPRESSURE: 3308400 781.012 328.544 -24.2394 215.941 564.154 377.747 2.91125 218.944 -1406.92 PRESSAVG: 3308400 895.132 71.963 19.2368 71.963 270.133 34.6435 10.1239 31.0986 -1077.79 GPRESSAVG: 3308400 892.944 75.1228 28.6529 62.8136 263.841 30.4293 -4.56123 31.5347 -1080.73 ENERGY: 3308400 6278.8600 12291.7052 5019.9404 272.8371 -113260.1464 1065.7699 2.9490 0.0000 35213.2873 -53114.7974 308.5169 -88328.0848 -52928.8687 307.9839 -12187.0570 -20.5862 454690.6960 29.1581 25.3527 SMD 3308500 -22.5573 -7.61505 -26.0233 0 0 -116.984 PRESSURE: 3308500 -11296.9 91.9288 -326.46 91.9288 -11701.1 38.9473 -322.215 32.7821 -12743.7 GPRESSURE: 3308500 730.57 -8.71666 -189.515 62.0642 753.764 91.2917 -84.3078 53.0256 -740.949 PRESSAVG: 3308500 815.098 20.5513 -34.7703 20.5513 314.486 31.044 -36.2747 29.2543 -1083.15 GPRESSAVG: 3308500 821.295 11.1623 -52.6029 30.8235 320.12 30.5925 -24.879 36.7187 -1081.94 ENERGY: 3308500 6342.1089 12094.4094 4960.2978 259.6875 -113435.9759 1351.6977 2.5686 0.0000 35238.7968 -53186.4091 308.7404 -88425.2059 -53006.5058 308.6458 -11913.9355 247.7948 454614.6526 15.4770 19.8242 SMD 3308600 -22.1111 -7.62431 -26.4717 0 0 -85.8957 PRESSURE: 3308600 -11568.7 242.294 20.3944 242.294 -12208.6 -132.142 40.2234 -145.491 -12333.7 GPRESSURE: 3308600 590.299 53.6366 -19.9185 188.153 419.34 -140.272 32.523 -83.4175 -284.295 PRESSAVG: 3308600 671.08 161.752 7.69417 161.752 321.464 23.5778 24.3443 10.8506 -1010.27 GPRESSAVG: 3308600 673.23 164.248 20.1197 154.733 316.407 31.9126 29.6504 1.54681 -1008.66 ENERGY: 3308600 6437.4390 12106.2524 5011.9947 236.1072 -113474.6630 1347.0882 1.4360 0.0000 35195.0580 -53139.2874 308.3572 -88334.3454 -52951.8660 308.2308 -12037.0030 241.7815 456088.5954 -5.9079 -6.3425 SMD 3308700 -22.0234 -7.89827 -26.286 0 0 -98.8684 PRESSURE: 3308700 -12240.6 -77.5486 -36.3736 -77.5486 -13015.8 -70.9047 -16.038 -77.2586 -13655.3 GPRESSURE: 3308700 174.503 58.9266 56.0207 -69.7746 -435.764 62.4092 95.7461 -101.175 -1385.66 PRESSAVG: 3308700 676.755 -40.077 69.1044 -40.077 196.208 -77.7749 90.1045 -88.6217 -921.581 GPRESSAVG: 3308700 679.415 -27.1791 59.0039 -33.566 196.433 -77.565 83.1465 -93.9946 -929.113 ENERGY: 3308700 6366.5254 12248.1499 5015.4306 233.8047 -113435.6564 1217.1644 1.0039 0.0000 35271.4113 -53082.1661 309.0262 -88353.5774 -52898.8430 308.9943 -12970.5787 -548.9728 456592.8379 -16.2060 -17.7554 SMD 3308800 -22.5462 -8.03967 -26.8004 0 0 -63.201 PRESSURE: 3308800 -11332.4 -379.713 -38.0279 -379.713 -12147.8 -373.241 -30.2357 -379.706 -12553.9 GPRESSURE: 3308800 851.003 -113.134 -203.534 -109.568 390.698 -295.715 -200.373 -91.2841 -591.32 PRESSAVG: 3308800 613.067 97.5991 70.566 97.5991 245.399 -49.9962 80.9778 -55.4985 -902.619 GPRESSAVG: 3308800 606.441 90.7735 72.6464 99.8175 247.688 -50.8247 82.7783 -49.2727 -898.368 ENERGY: 3308800 6280.7383 12239.8303 5003.2125 256.5303 -113442.4850 1356.6845 0.5011 0.0000 35219.3541 -53085.6339 308.5701 -88304.9880 -52904.8346 308.9360 -12011.4106 216.7938 455208.6097 -14.7177 -14.7463 SMD 3308900 -22.4778 -7.71601 -26.4288 0 0 -89.0884 PRESSURE: 3308900 -11355.1 -90.8809 229.709 -90.8809 -11996 -41.5203 221.669 -39.2316 -13642.8 GPRESSURE: 3308900 834.377 -61.2132 298.311 -11.9899 444.409 133.775 122.002 63.2634 -1508.14 PRESSAVG: 3308900 657.903 -47.3736 43.8878 -47.3736 405.147 -33.78 45.6021 -36.4607 -1011.28 GPRESSAVG: 3308900 655.167 -53.1413 50.8513 -56.7191 405.111 -36.994 42.8301 -33.8909 -1012.1 ENERGY: 3308900 6379.9469 12251.9672 4971.5073 248.0095 -113538.1667 1377.2837 0.5072 0.0000 35172.5717 -53136.3734 308.1602 -88308.9451 -52954.0293 308.9354 -12331.3197 -76.4511 455061.5051 17.2553 16.0582 SMD 3309000 -22.5122 -7.81307 -26.2169 0 0 -103.879 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3309000 -12585.1 198.224 -219.293 198.224 -12251.5 23.3119 -221.128 19.3674 -13221.2 GPRESSURE: 3309000 -125.025 188.854 -32.7297 51.1075 248.775 26.9249 -289.683 135.194 -886.537 PRESSAVG: 3309000 636.784 32.2675 119.063 32.2675 379.178 13.759 113.992 9.0836 -1006.07 GPRESSAVG: 3309000 638.032 33.0495 110.69 31.4271 377.697 17.6488 113.724 2.87252 -1006 TIMING: 3309000 CPU: 76997.5, 0.0232042/step Wall: 76997.5, 0.0232042/step, 17.3451 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3309000 6317.4810 12225.4508 4997.4367 255.3838 -113383.0508 1269.9500 1.2634 0.0000 35206.3776 -53109.7076 308.4564 -88316.0852 -52923.8291 308.9024 -12685.9482 -254.2624 456561.7278 3.2961 3.2434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3309000 WRITING COORDINATES TO DCD FILE AT STEP 3309000 WRITING COORDINATES TO RESTART FILE AT STEP 3309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3309000 FINISHED WRITING RESTART VELOCITIES SMD 3309100 -22.7792 -7.81463 -25.8394 0 0 -130.176 PRESSURE: 3309100 -11206.8 241.11 -61.1098 241.11 -11871.2 48.0401 -52.8243 40.2684 -12765.5 GPRESSURE: 3309100 875.535 92.9505 -9.72178 171.518 463.315 37.6483 -15.7822 13.4491 -801.063 PRESSAVG: 3309100 613.991 50.0194 -46.0052 50.0194 231.095 22.4632 -40.5536 18.5919 -856.832 GPRESSAVG: 3309100 613.31 59.219 -35.2921 48.6475 231.597 22.9986 -33.592 13.8137 -862.061 ENERGY: 3309100 6345.8668 12307.7410 4987.5308 256.8096 -113447.1460 1148.6260 2.2030 0.0000 35242.1709 -53156.1980 308.7700 -88398.3689 -52967.5765 308.9292 -11947.8413 179.2622 455893.0998 -3.9152 -5.7180 SMD 3309200 -23.1269 -7.69708 -25.8634 0 0 -128.581 PRESSURE: 3309200 -11722 398.032 5.87252 398.032 -12190.1 252.447 22.4561 250.335 -13517.6 GPRESSURE: 3309200 272.65 145.199 86.7246 140.457 -51.239 221.892 -39.1781 244.542 -1378.48 PRESSAVG: 3309200 717.423 161.727 68.0662 161.727 352.695 73.6648 85.1066 67.9307 -1135.68 GPRESSAVG: 3309200 720.935 162.406 59.0592 162.797 358.907 61.9897 85.5816 83.4832 -1135.59 ENERGY: 3309200 6334.7207 12197.4869 5027.4847 252.0785 -113315.0878 1026.0764 1.5987 0.0000 35368.7446 -53106.8974 309.8789 -88475.6420 -52920.0597 309.5341 -12476.5904 -385.6888 456374.7211 -21.8534 -18.5809 SMD 3309300 -22.7898 -7.67404 -25.6265 0 0 -145.11 PRESSURE: 3309300 -11291.7 326.98 -69.9077 326.98 -11297 26.6871 -55.0033 21.8539 -12865.8 GPRESSURE: 3309300 942.358 116.856 -34.1797 93.8011 730.842 51.4677 30.7784 25.064 -751.169 PRESSAVG: 3309300 760.397 48.1452 124.975 48.1452 383.896 -6.97309 137.089 -11.0905 -1227.88 GPRESSAVG: 3309300 757.122 33.9708 126.422 52.5164 384.208 0.447647 123.356 -13.2401 -1220.72 ENERGY: 3309300 6320.1407 12161.1731 5004.5188 240.3996 -113392.9382 1357.5425 1.0088 0.0000 35131.9438 -53176.2110 307.8042 -88308.1548 -52996.8174 308.3507 -11818.1801 307.3438 456004.5509 -27.8625 -26.4642 SMD 3309400 -23.0798 -7.59005 -25.7927 0 0 -133.63 PRESSURE: 3309400 -11597 3.67518 -223.669 3.67518 -11636.8 -95.3259 -202.499 -94.6643 -13281.1 GPRESSURE: 3309400 589.401 -80.4272 -18.6665 -27.5309 367.947 33.1017 98.7495 31.8971 -1236.95 PRESSAVG: 3309400 775.607 155.38 -46.2327 155.38 297.866 -21.4629 -25.182 -25.0609 -1069.84 GPRESSAVG: 3309400 782.697 162.589 -41.1195 143.924 287.596 -24.6737 -19.4084 -29.5008 -1071.13 ENERGY: 3309400 6381.1453 12191.7273 5018.8734 234.9682 -113217.0844 1174.9268 1.3940 0.0000 35072.7614 -53141.2879 307.2857 -88214.0494 -52956.4200 308.3577 -12171.6178 -93.2020 457031.4270 1.2104 -0.2802 SMD 3309500 -22.8622 -7.57671 -25.8396 0 0 -130.44 PRESSURE: 3309500 -11639.1 63.1812 264.342 63.1812 -11913.6 -310.599 280.357 -317.753 -13404.6 GPRESSURE: 3309500 388.869 26.669 -43.4057 67.3836 386.443 -140.156 137.298 -212.614 -1530.35 PRESSAVG: 3309500 737.998 129.01 82.4925 129.01 316.546 46.4944 99.5363 45.1068 -1103.69 GPRESSAVG: 3309500 732.867 133.349 71.1498 142.856 327.777 52.8643 105.836 29.7027 -1104.7 ENERGY: 3309500 6323.3482 12292.0970 5060.2817 248.0716 -113124.6543 1063.5030 1.6125 0.0000 35122.6400 -53013.1004 307.7227 -88135.7404 -52830.1430 308.9655 -12319.1201 -251.6800 457638.9424 -16.3817 -14.6865 SMD 3309600 -22.8979 -7.58236 -25.9343 0 0 -123.928 PRESSURE: 3309600 -11126 -144.848 212.902 -144.848 -11837 -331.701 222.928 -340.169 -13443.8 GPRESSURE: 3309600 890.61 -8.66208 160.142 -16.0905 623.952 -182.106 -61.2967 -225.492 -1305.28 PRESSAVG: 3309600 611.193 37.503 165.858 37.503 378.91 -86.6704 178.772 -95.2673 -1103.22 GPRESSAVG: 3309600 612.011 36.9797 173.661 30.8214 379.609 -87.0179 178.314 -85.5947 -1107.67 ENERGY: 3309600 6314.9429 12160.6931 5008.5612 250.8428 -113342.1902 1238.1959 1.2578 0.0000 35372.5901 -52995.1063 309.9126 -88367.6965 -52805.0875 308.7704 -12135.6263 69.7621 457110.5868 -37.7052 -38.6817 SMD 3309700 -22.9521 -7.87069 -25.921 0 0 -124.922 PRESSURE: 3309700 -11555.1 281.673 206.019 281.673 -11931.8 -19.1452 209.142 -22.6355 -13659.3 GPRESSURE: 3309700 516.976 146.86 312.025 177.41 9.30144 99.7619 26.5096 0.916937 -1745.66 PRESSAVG: 3309700 843.212 30.1114 135.956 30.1114 416.854 -41.9463 142.777 -47.1854 -1228.79 GPRESSAVG: 3309700 836.386 26.1631 138.789 17.5027 412.142 -40.9175 135.239 -41.8049 -1227.88 ENERGY: 3309700 6396.1106 12212.7346 5045.5730 253.0339 -113203.3464 1204.5572 0.8356 0.0000 35039.2729 -53051.2285 306.9923 -88090.5014 -52860.6906 308.5368 -12382.0454 -406.4597 456610.4838 10.4248 6.8843 SMD 3309800 -22.6137 -8.01253 -25.9013 0 0 -126.364 PRESSURE: 3309800 -10836.3 -5.79726 35.2621 -5.79726 -11949.4 -171.697 45.9396 -182.43 -12410.9 GPRESSURE: 3309800 1077 -123.037 80.097 141.483 359.677 -142.262 54.7139 -33.2536 -558.67 PRESSAVG: 3309800 745.215 -67.317 104.489 -67.317 327.177 -73.7048 109.565 -79.1255 -1093.81 GPRESSAVG: 3309800 745.057 -63.7924 99.743 -49.2775 325.256 -75.3025 116.399 -78.4952 -1100.12 ENERGY: 3309800 6234.3109 12162.7420 5017.0107 241.6687 -113090.9411 1225.8478 1.3753 0.0000 35091.6234 -53116.3622 307.4510 -88207.9856 -52932.6849 308.5279 -11732.2235 292.6691 456085.3274 -7.1391 -9.9371 SMD 3309900 -22.7916 -8.06662 -25.8573 0 0 -129.488 PRESSURE: 3309900 -11269.3 168.568 155.402 168.568 -11756.5 -76.8387 171.736 -93.4041 -13365.4 GPRESSURE: 3309900 547.165 44.8736 235.066 -117.437 358.188 58.4371 66.6293 -147.859 -1522.04 PRESSAVG: 3309900 697.595 -61.8391 90.545 -61.8391 298.291 -58.9 103.119 -70.3661 -1042.48 GPRESSAVG: 3309900 705.334 -69.1745 89.9746 -56.9861 300.757 -56.2519 93.9978 -75.9372 -1034.36 ENERGY: 3309900 6300.6563 12183.3530 5042.4066 246.2206 -113150.9795 1015.9359 1.4858 0.0000 35151.6096 -53209.3118 307.9765 -88360.9214 -53020.0110 307.6889 -12130.4186 -205.5625 456576.0992 -15.5320 -9.4235 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3310000 -22.4079 -7.80589 -25.8547 0 0 -129.738 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3310000 -10908.9 581.037 -88.3179 581.037 -11754.3 -686.299 -80.0001 -693.72 -12792.4 GPRESSURE: 3310000 1056.92 297.807 -109.57 311.693 622.789 -433.82 -98.0309 -421.061 -807.572 PRESSAVG: 3310000 802.585 11.5719 69.3958 11.5719 244.819 -129.482 85.3229 -139.656 -1123.87 GPRESSAVG: 3310000 800.742 20.2127 75.1641 12.7889 248.768 -124.972 90.845 -135.938 -1116.92 TIMING: 3310000 CPU: 77020.9, 0.0234621/step Wall: 77020.9, 0.0234621/step, 17.5314 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310000 6391.9696 12328.8415 5111.7248 248.1720 -113518.8406 1394.7219 1.4367 0.0000 34923.0704 -53118.9036 305.9742 -88041.9740 -52935.7923 307.9534 -11818.5432 290.7110 456185.3569 -25.4894 -22.4706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3310000 WRITING COORDINATES TO DCD FILE AT STEP 3310000 WRITING COORDINATES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART VELOCITIES SMD 3310100 -22.3191 -7.8098 -25.7961 0 0 -133.877 PRESSURE: 3310100 -11752.7 118.91 469.978 118.91 -12579.2 -540.2 481.41 -540.005 -13561.5 GPRESSURE: 3310100 528.063 -53.4641 334.344 -28.2546 -73.5053 -167.876 111.241 -35.9252 -1367.19 PRESSAVG: 3310100 843.667 81.7178 92.1075 81.7178 325.493 -197.686 101.878 -204.733 -1049.7 GPRESSAVG: 3310100 842.248 90.0562 79.1961 66.7535 326.587 -207.2 89.131 -198.874 -1056.47 ENERGY: 3310100 6338.2680 12177.5090 5055.4555 250.6366 -113402.5328 1065.7347 1.8200 0.0000 35405.3002 -53107.8088 310.1992 -88513.1090 -52916.7843 308.4727 -12631.1326 -304.2097 455808.3754 39.8206 37.4557 SMD 3310200 -22.2868 -7.78886 -25.6363 0 0 -145.053 PRESSURE: 3310200 -11674.8 6.18808 10.895 6.18808 -12344.2 -386.173 20.556 -386.31 -13829 GPRESSURE: 3310200 596.781 -211.929 -174.863 -226.316 163.082 -168.85 -108.277 -293.817 -1510.04 PRESSAVG: 3310200 674.114 44.8352 105.603 44.8352 359.823 -132.507 114.731 -131.772 -1034.89 GPRESSAVG: 3310200 676.15 35.4967 112.865 54.451 354.187 -124.782 125.251 -134.758 -1031.02 ENERGY: 3310200 6363.3327 12241.1802 5069.4269 264.2913 -113329.8832 1046.6965 2.1992 0.0000 35256.6946 -53086.0618 308.8972 -88342.7564 -52899.4038 309.1922 -12615.9742 -250.0594 456252.1077 -0.3193 -0.2280 SMD 3310300 -22.452 -7.79504 -25.8667 0 0 -129.111 PRESSURE: 3310300 -11161.6 13.8054 -103.191 13.8054 -12221.1 -196.964 -93.9586 -204.046 -12917.8 GPRESSURE: 3310300 989.503 8.07348 -115.309 -121.194 287.931 -162.157 48.9265 -162.722 -919.596 PRESSAVG: 3310300 849.393 -75.863 26.19 -75.863 303.495 -27.9696 33.8547 -28.5433 -1110.93 GPRESSAVG: 3310300 852.974 -72.932 15.1264 -82.8055 299.251 -35.7836 42.2729 -33.3633 -1116 ENERGY: 3310300 6413.9971 12166.4374 5057.5285 275.1211 -112967.8695 1062.8074 1.6942 0.0000 35014.5022 -52975.7817 306.7753 -87990.2839 -52791.4354 308.4682 -12100.1799 119.2792 456816.5432 13.9866 12.0736 SMD 3310400 -22.186 -7.81789 -26.096 0 0 -113.25 PRESSURE: 3310400 -11662.7 -284.545 139.06 -284.545 -12029.9 -316.095 160.666 -328.559 -13491.8 GPRESSURE: 3310400 762.228 -241.376 157.825 44.315 452.1 -201.11 163.005 -15.4365 -1466.18 PRESSAVG: 3310400 713.495 -15.3553 62.4068 -15.3553 266.805 -176.793 82.6441 -183.313 -1054.87 GPRESSAVG: 3310400 711.03 -17.5989 68.711 -2.7473 268.641 -173.058 77.3214 -177.929 -1055.17 ENERGY: 3310400 6384.4863 12195.2812 5038.5313 253.1047 -113355.2088 1209.4910 1.6481 0.0000 35194.1917 -53078.4744 308.3496 -88272.6661 -52889.2276 308.4544 -12394.7659 -83.9504 455883.8313 -24.8562 -25.1660 SMD 3310500 -22.6296 -7.80748 -25.9224 0 0 -125.379 PRESSURE: 3310500 -10996.9 -424.568 -1.7227 -424.568 -11474.7 -131.453 18.6658 -145.508 -12581.4 GPRESSURE: 3310500 1143.62 -151.802 89.6698 -147.955 496.723 15.5361 109.704 93.2866 -638.555 PRESSAVG: 3310500 748.039 -111.998 33.4607 -111.998 353.203 9.63177 52.3968 -4.7551 -1137.97 GPRESSAVG: 3310500 747.371 -119.415 38.3747 -104.501 356.719 0.987356 44.653 -9.84555 -1136.52 ENERGY: 3310500 6210.8409 12386.2012 5045.8724 254.5046 -113395.1079 1237.9255 3.2548 0.0000 35200.5314 -53055.9772 308.4052 -88256.5086 -52869.6795 308.9327 -11684.3167 333.9295 456024.9427 -12.2425 -10.8100 SMD 3310600 -23.014 -8.02887 -26.3431 0 0 -96.2229 PRESSURE: 3310600 -11720.8 -74.1585 163.635 -74.1585 -12160.4 -346.115 178.653 -364.006 -12808.7 GPRESSURE: 3310600 370.51 -31.2464 236.422 -222.195 -347.808 -220.803 341.625 -184.066 -894.398 PRESSAVG: 3310600 773.39 37.39 204.204 37.39 199.829 -78.6712 222.047 -95.4886 -1057.57 GPRESSAVG: 3310600 765.026 37.7683 208.549 15.7283 199.499 -75.777 227.461 -98.5315 -1055.47 ENERGY: 3310600 6357.5328 12374.3459 4959.2082 260.8022 -113228.2565 1079.0809 2.9519 0.0000 35198.2562 -52996.0785 308.3852 -88194.3347 -52812.7953 308.1208 -12229.9594 -290.5653 456485.6803 -28.1155 -30.3145 SMD 3310700 -23.1468 -8.02933 -26.0869 0 0 -114.089 PRESSURE: 3310700 -11679.8 -86.9647 223.334 -86.9647 -11717.7 116.773 239.695 103.278 -13359.7 GPRESSURE: 3310700 734.58 -1.15474 211.906 -119.899 482.492 129.618 198.301 136.644 -1371.05 PRESSAVG: 3310700 729.315 -19.3461 128.195 -19.3461 455.657 -191.337 140.538 -205.655 -1149.91 GPRESSAVG: 3310700 738.677 -17.963 122.011 -18.1556 457.969 -186.13 149.357 -210.621 -1156.63 ENERGY: 3310700 6478.2867 12107.6895 5061.4072 250.8739 -113343.9146 1284.6847 3.8681 0.0000 35044.5502 -53112.5542 307.0386 -88157.1044 -52925.7926 309.1556 -12252.3817 -51.3253 455791.8657 11.6886 13.3378 SMD 3310800 -23.3029 -7.59404 -26.0491 0 0 -116.788 PRESSURE: 3310800 -11459.3 -22.8023 -148.848 -22.8023 -11406 -91.3564 -126.271 -103.479 -13501.8 GPRESSURE: 3310800 887.737 98.3829 189.345 44.6681 615.861 -57.2162 -56.1521 -155.855 -1204.75 PRESSAVG: 3310800 733.415 -59.2987 80.8668 -59.2987 407.434 -76.5472 99.1216 -89.3766 -1109.97 GPRESSAVG: 3310800 734.298 -63.1734 82.1407 -59.7572 405.353 -76.2209 75.1167 -72.6211 -1100.81 ENERGY: 3310800 6404.9713 12218.0865 4996.1913 261.5994 -113422.4922 1358.3097 3.7013 0.0000 35175.5092 -53004.1235 308.1859 -88179.6328 -52821.4317 308.4564 -12122.3508 99.6161 455775.1987 10.2923 12.9471 SMD 3310900 -23.0683 -7.43766 -25.9266 0 0 -125.367 PRESSURE: 3310900 -11529.8 -18.8455 269.619 -18.8455 -11641.2 128.797 283.334 111.845 -13148.5 GPRESSURE: 3310900 877.374 9.63326 287.38 -47.0638 948.877 33.6762 201.536 -142.667 -709.513 PRESSAVG: 3310900 744.583 12.5294 45.8989 12.5294 433.299 -80.1662 67.0949 -94.0912 -1219.65 GPRESSAVG: 3310900 747.21 19.8918 55.3184 14.8726 432.514 -83.9167 86.7178 -100.716 -1225.36 ENERGY: 3310900 6425.1857 12315.0556 5007.3160 235.6159 -113732.5874 1547.3253 3.2909 0.0000 35193.0919 -53005.7062 308.3400 -88198.7981 -52826.2979 308.8399 -12106.5093 372.2463 454933.1703 -13.9230 -15.2116 SMD 3311000 -23.0003 -7.64852 -25.8678 0 0 -129.526 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3311000 -11524.8 -233.134 774.495 -233.134 -12405.3 22.4581 804.221 3.71407 -13724.6 GPRESSURE: 3311000 720.331 -172.259 550.99 -208.445 145.774 -26.2722 482.796 -136.354 -1313.93 PRESSAVG: 3311000 774.692 -80.7917 183.042 -80.7917 418.9 25.8715 204.506 7.90975 -1219.14 GPRESSAVG: 3311000 763.144 -83.1364 172.256 -74.6778 421.358 24.9073 196.563 12.4579 -1215.99 TIMING: 3311000 CPU: 77044.4, 0.0234225/step Wall: 77044.4, 0.0234225/step, 17.4953 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3311000 6358.9543 12382.3607 5074.2220 253.6614 -113280.9345 1148.2424 2.5203 0.0000 35007.6261 -53053.3473 306.7150 -88060.9734 -52869.9583 308.7580 -12551.5681 -149.2737 456037.4167 -8.5167 -10.4953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3311000 WRITING COORDINATES TO DCD FILE AT STEP 3311000 WRITING COORDINATES TO RESTART FILE AT STEP 3311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3311000 FINISHED WRITING RESTART VELOCITIES SMD 3311100 -22.8552 -7.54097 -25.589 0 0 -148.963 PRESSURE: 3311100 -11307.6 -368.37 331.568 -368.37 -12120.2 23.1497 378.811 4.26607 -13550.2 GPRESSURE: 3311100 744.464 -151.592 238.549 -220.775 108.809 182.837 231.856 145.185 -1313.04 PRESSAVG: 3311100 767.007 -80.1895 104.051 -80.1895 619.224 -54.5722 141.32 -74.8242 -1267.86 GPRESSAVG: 3311100 771.011 -83.61 122.033 -74.5798 616.632 -52.4355 131.773 -72.495 -1265.14 ENERGY: 3311100 6331.8561 12234.6538 4983.1646 262.2064 -113255.1408 1208.3472 3.4118 0.0000 35275.6162 -52955.8847 309.0630 -88231.5009 -52767.5387 309.8213 -12326.0019 -153.2570 456551.9938 39.4571 40.8334 SMD 3311200 -22.3685 -7.56295 -25.8215 0 0 -132.882 PRESSURE: 3311200 -11143.3 -205.036 320.767 -205.036 -11376.1 -557.959 355.935 -573.622 -12851.7 GPRESSURE: 3311200 973.343 36.1408 236.839 -33.3625 709.982 -516.39 341.768 -397.793 -677.515 PRESSAVG: 3311200 783.032 -172.223 191.331 -172.223 487.258 -125.293 233.505 -142.071 -1232.04 GPRESSAVG: 3311200 787.927 -174.612 184.618 -180.454 481.338 -119.31 247.118 -149.59 -1240.03 ENERGY: 3311200 6351.0041 12225.0968 4968.5291 284.0970 -113434.5689 1533.8113 3.0724 0.0000 35114.7057 -52954.2527 307.6532 -88068.9583 -52767.1837 308.6832 -11790.3993 335.2699 456021.3066 12.7517 9.7457 SMD 3311300 -22.4183 -7.52312 -25.6288 0 0 -146.339 PRESSURE: 3311300 -11293.8 -494.553 17.335 -494.553 -12299.8 -207.686 59.4972 -221.933 -13371 GPRESSURE: 3311300 697.464 -227.413 -5.79711 -325.973 -80.4699 -112.087 127.634 -238.997 -1259.57 PRESSAVG: 3311300 728.454 -181.957 168.397 -181.957 498.555 -66.5519 214.204 -81.6357 -1297.58 GPRESSAVG: 3311300 722.36 -183.426 164.3 -185.232 501.119 -71.1552 215.518 -80.4178 -1292.95 ENERGY: 3311300 6506.6006 12244.6747 5009.5739 246.8619 -113359.5141 1301.3098 2.2896 0.0000 35224.3913 -52823.8122 308.6142 -88048.2035 -52644.6508 309.6768 -12321.5460 -214.1925 456436.5784 -23.5232 -23.1554 SMD 3311400 -22.7895 -7.56951 -25.7777 0 0 -136.062 PRESSURE: 3311400 -11293.3 -326.407 190.903 -326.407 -11348.1 -141.339 222.985 -155.181 -13204.5 GPRESSURE: 3311400 608.508 -145.292 179.584 -198.724 524.029 -55.7816 316.49 -67.5589 -1142.04 PRESSAVG: 3311400 788.415 -178.051 35.9802 -178.051 466.119 -121.823 68.3315 -136.133 -1270.44 GPRESSAVG: 3311400 785.443 -162.364 28.4634 -169.705 468.175 -122.044 70.593 -137.513 -1266.32 ENERGY: 3311400 6289.1074 12262.3641 4997.2248 251.4307 -112830.0503 925.6837 1.8756 0.0000 35284.2427 -52818.1213 309.1386 -88102.3639 -52628.9499 309.1752 -11948.6114 -3.1676 456524.0412 -5.3018 -4.2338 SMD 3311500 -22.679 -7.44705 -25.6465 0 0 -145.245 PRESSURE: 3311500 -11347.9 14.249 333.519 14.249 -12330.6 -229.977 370.789 -242.11 -13680.9 GPRESSURE: 3311500 361.091 176.444 359.784 55.1587 -121.273 -114.283 428.846 -13.6899 -1655.16 PRESSAVG: 3311500 659.143 -155.514 160.995 -155.514 547.842 21.4537 194.15 9.73133 -1218.41 GPRESSAVG: 3311500 668.416 -158.699 172.737 -160.604 545.383 20.4489 187.523 13.0954 -1221.58 ENERGY: 3311500 6379.7679 12365.4312 5012.1885 265.7283 -113200.3457 935.6913 2.3304 0.0000 35464.9489 -52774.2592 310.7218 -88239.2081 -52579.6809 309.0138 -12453.1315 -471.7795 456104.2892 -3.8094 -2.5942 SMD 3311600 -22.812 -7.55282 -25.477 0 0 -157.091 PRESSURE: 3311600 -11113.4 -78.8761 214.791 -78.8761 -11746.9 -375.83 251.979 -380.325 -13760.8 GPRESSURE: 3311600 715.453 17.2097 242.669 -58.4839 367.98 -265.288 189.985 -194.641 -1512.65 PRESSAVG: 3311600 783.978 -8.89486 125.456 -8.89486 489.242 -31.8888 163.499 -41.485 -1378.64 GPRESSAVG: 3311600 781.554 -11.9024 114.65 -5.46418 495.899 -36.1761 169.546 -49.0297 -1370.57 ENERGY: 3311600 6438.8365 12214.8792 5111.1827 265.9993 -113104.5127 1111.5890 2.6556 0.0000 35194.6129 -52764.7575 308.3533 -87959.3704 -52584.1722 309.9039 -12207.0719 -143.0717 456653.6249 -35.1386 -31.0374 SMD 3311700 -22.7793 -7.624 -25.8633 0 0 -130.321 PRESSURE: 3311700 -11425 -169.691 333.882 -169.691 -11816 -375.896 362.9 -379.622 -14093.8 GPRESSURE: 3311700 753.557 -21.4852 150.892 -30.712 371.395 -149.887 48.0298 -363.918 -1523.51 PRESSAVG: 3311700 818.579 -86.0104 138.919 -86.0104 475.708 -185.736 168.668 -193.154 -1260.14 GPRESSAVG: 3311700 830.834 -92.7302 142.665 -90.6969 476.415 -180.531 161.75 -191.272 -1266.44 ENERGY: 3311700 6403.1634 12252.2342 5042.3430 254.4324 -113042.8548 1010.6299 2.8295 0.0000 35218.0143 -52859.2082 308.5583 -88077.2225 -52671.4910 309.7457 -12444.9630 -132.8531 456518.6990 11.3815 13.6022 SMD 3311800 -22.6754 -7.68766 -25.5218 0 0 -154.119 PRESSURE: 3311800 -12129.9 -90.0036 195.434 -90.0036 -12502.6 -301.284 214.423 -304.069 -13721.9 GPRESSURE: 3311800 563.835 39.6772 212.361 59.3508 203.406 -50.7107 69.102 -107.886 -1401.92 PRESSAVG: 3311800 748.165 35.9925 125.613 35.9925 492.853 -138.272 147.673 -139.582 -1257.29 GPRESSAVG: 3311800 736.207 35.7287 123.28 35.0302 495.929 -140.25 144.81 -133.206 -1255.55 ENERGY: 3311800 6428.4297 12301.4999 5032.6974 258.7854 -113309.7684 1082.2638 1.6635 0.0000 35289.4198 -52915.0090 309.1839 -88204.4288 -52729.0294 309.5994 -12784.7987 -211.5587 456715.5483 -5.4244 -7.8060 SMD 3311900 -22.8086 -7.80585 -25.7688 0 0 -137.027 PRESSURE: 3311900 -11727.7 113.42 -72.5332 113.42 -12137.1 -104.953 -46.9603 -106.496 -13429.1 GPRESSURE: 3311900 617.12 70.6644 0.291361 212.815 329.732 -95.117 108.901 -113.56 -1219.64 PRESSAVG: 3311900 609.103 -10.4032 138.515 -10.4032 553.996 -179.333 160.811 -184.571 -1170.99 GPRESSAVG: 3311900 616.788 -8.42984 139.024 -12.4531 552.032 -172.212 164.416 -192.865 -1185.98 ENERGY: 3311900 6494.3671 12323.5965 4974.5199 245.0733 -113666.4148 1388.3766 1.5149 0.0000 35385.5283 -52853.4382 310.0260 -88238.9665 -52673.2575 309.5851 -12431.2971 -90.9301 456440.5603 -2.6291 -5.7197 SMD 3312000 -22.6963 -7.85163 -25.4691 0 0 -157.919 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3312000 -11666.8 139.77 87.2422 139.77 -11708 272.951 123.131 275.524 -13738.4 GPRESSURE: 3312000 449.48 -90.891 -93.8376 75.7872 286.032 114.541 139.703 36.7986 -1537.46 PRESSAVG: 3312000 697.622 15.4768 114.857 15.4768 492.484 -147.01 143.294 -148.794 -1187.76 GPRESSAVG: 3312000 699.438 15.8228 119.936 26.1246 482.867 -158.232 142.326 -150.892 -1178.63 TIMING: 3312000 CPU: 77067.6, 0.0232878/step Wall: 77067.6, 0.0232878/step, 17.3882 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3312000 6324.5908 12278.4335 5030.5611 248.7344 -113160.2013 1089.9161 2.2348 0.0000 35294.8840 -52890.8466 309.2318 -88185.7306 -52697.8291 309.9926 -12371.0637 -267.3174 457799.0486 0.7834 1.2235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3312000 WRITING COORDINATES TO DCD FILE AT STEP 3312000 WRITING COORDINATES TO RESTART FILE AT STEP 3312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3312000 FINISHED WRITING RESTART VELOCITIES SMD 3312100 -23.0538 -7.93803 -25.9992 0 0 -121.155 PRESSURE: 3312100 -11723.2 412.644 247.451 412.644 -11908.2 -206.704 274.604 -210.041 -13891.5 GPRESSURE: 3312100 314.828 90.6587 307.993 248.392 261.455 186.914 225.715 183.085 -1494.26 PRESSAVG: 3312100 663.851 20.3371 150.942 20.3371 499.917 33.2181 180.268 31.2562 -1084.03 GPRESSAVG: 3312100 653.599 19.7184 152.363 14.7411 508.069 45.1355 187.301 46.7983 -1084.03 ENERGY: 3312100 6484.2378 12210.9601 4971.1409 261.6607 -113144.9765 976.2554 1.2171 0.0000 35325.7115 -52913.7930 309.5019 -88239.5046 -52728.3264 309.9429 -12507.6179 -305.9939 457927.5410 26.5793 25.8802 SMD 3312200 -23.1416 -8.0655 -25.8625 0 0 -130.721 PRESSURE: 3312200 -11797.2 -243.725 287.372 -243.725 -12310 -28.471 310.455 -27.8353 -14202.3 GPRESSURE: 3312200 403.633 54.4381 214.512 -179.944 7.77774 118.169 105.099 45.6994 -2096.83 PRESSAVG: 3312200 754.393 -22.4502 188.066 -22.4502 434.058 5.19864 208.872 3.38112 -1190.22 GPRESSAVG: 3312200 753.914 -8.01036 179.343 -28.4428 435.808 -5.59499 205.306 -11.2682 -1189.38 ENERGY: 3312200 6412.8703 12387.8649 4965.0742 258.7236 -113325.0161 1075.9029 1.5937 0.0000 35298.2223 -52924.7641 309.2611 -88222.9864 -52736.3555 309.5733 -12769.8124 -561.8053 456438.5173 -0.5889 0.1154 LDB: ============= START OF LOAD BALANCING ============== 77116.7 LDB: ============== END OF LOAD BALANCING =============== 77116.7 SMD 3312300 -22.5854 -7.95135 -25.8304 0 0 -133.024 PRESSURE: 3312300 -11497.7 -156.562 -43.5971 -156.562 -11834.6 91.4602 -26.6559 92.1646 -13484.5 GPRESSURE: 3312300 766.14 -8.74698 -61.6538 -7.72779 621.703 -64.1941 83.6598 159.385 -1226.19 PRESSAVG: 3312300 749.164 -65.0186 177.328 -65.0186 559.189 -40.8829 196.787 -41.1128 -1228.21 GPRESSAVG: 3312300 752.616 -76.3416 180.875 -52.2573 560.729 -38.3061 193.709 -33.2286 -1230.98 ENERGY: 3312300 6352.8768 12311.0220 5049.1886 238.0815 -113331.9590 1204.8713 1.2266 0.0000 35270.5228 -52904.1692 309.0184 -88174.6921 -52711.7500 309.4277 -12272.2851 53.8854 455497.7407 26.7131 27.4543 LDB: ============= START OF LOAD BALANCING ============== 77119.1 LDB: TIME 77119.1 LOAD: AVG 1.55072 MAX 1.59556 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26702 LDB: TIME 77119.1 LOAD: AVG 1.55072 MAX 1.59556 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26702 LDB: ============== END OF LOAD BALANCING =============== 77119.1 SMD 3312400 -22.4001 -7.68022 -25.8054 0 0 -134.831 PRESSURE: 3312400 -11078.1 34.9244 13.7342 34.9244 -12029.8 131.756 28.121 133.118 -13721.8 GPRESSURE: 3312400 1208.73 197.809 78.7214 51.6493 596.467 -119.288 -67.0283 102.114 -1121.8 PRESSAVG: 3312400 740.542 -38.1626 95.6653 -38.1626 389.608 -32.6054 107.164 -33.025 -1270.47 GPRESSAVG: 3312400 735.254 -37.388 91.5864 -49.3687 387.53 -31.6079 100.969 -35.3455 -1262.64 ENERGY: 3312400 6435.7455 12217.3329 5058.7471 259.1682 -113263.7481 1199.5767 1.2801 0.0000 35211.1378 -52880.7598 308.4981 -88091.8976 -52694.5600 309.6757 -12276.5702 227.7976 455803.2439 -46.7731 -46.6177 SMD 3312500 -22.2756 -7.85736 -25.5016 0 0 -156.009 PRESSURE: 3312500 -11238.2 -178.27 33.5863 -178.27 -11898.3 -147.288 48.8084 -143.962 -14034.2 GPRESSURE: 3312500 847.609 -41.6882 146.706 -10.5914 387.214 -51.0367 105.35 -17.1273 -1411.46 PRESSAVG: 3312500 798.867 -50.9926 125.001 -50.9926 627.827 16.3198 141.386 17.0341 -1434.53 GPRESSAVG: 3312500 805.166 -44.9939 118.143 -50.2608 621.733 13.9971 150.528 21.7852 -1436.54 ENERGY: 3312500 6433.0704 12402.6733 5067.6402 239.9127 -113575.2046 1313.7177 2.9772 0.0000 35195.1628 -52920.0502 308.3581 -88115.2130 -52736.4133 309.5786 -12390.2201 -58.8776 455661.5690 -2.6108 -3.2137 SMD 3312600 -22.6071 -7.52744 -25.3089 0 0 -169.465 PRESSURE: 3312600 -11060.7 83.906 -105.752 83.906 -12142.4 -13.6497 -86.6228 -2.6981 -13847.3 GPRESSURE: 3312600 741.544 65.6293 -96.1621 60.5876 282.432 123.864 -186.493 149.752 -1664.67 PRESSAVG: 3312600 864.664 -4.29992 163.227 -4.29992 459.635 56.5532 179.442 65.5504 -1202.97 GPRESSAVG: 3312600 852.605 -16.1282 172.377 3.71509 459.664 61.6907 175.845 62.9927 -1205.89 ENERGY: 3312600 6479.4607 12310.0744 5012.6708 243.8801 -113408.1585 1200.3641 3.5326 0.0000 35332.7336 -52825.4421 309.5634 -88158.1757 -52643.8094 310.1034 -12350.1374 -213.5651 456654.6984 40.4444 35.4600 SMD 3312700 -22.8974 -7.54263 -25.5549 0 0 -152.441 PRESSURE: 3312700 -11378.5 217.361 1.23687 217.361 -11749.9 11.7926 14.8639 18.1325 -13240 GPRESSURE: 3312700 667.064 -52.8831 -25.6718 67.7784 535.815 43.6357 96.2645 80.9373 -1216.83 PRESSAVG: 3312700 777.777 13.1914 37.3892 13.1914 448.769 61.6306 51.5787 71.9623 -1270.31 GPRESSAVG: 3312700 777.981 26.7951 38.7802 3.01496 450.26 69.2137 48.8244 69.0361 -1273.59 ENERGY: 3312700 6454.5445 12145.6858 5068.2626 246.5337 -113451.4240 1187.6465 2.0596 0.0000 35441.9543 -52904.7370 310.5204 -88346.6913 -52718.4830 310.3586 -12122.8095 -4.6500 456737.6684 -14.5881 -15.1151 SMD 3312800 -23.1455 -7.47774 -25.6861 0 0 -143.394 PRESSURE: 3312800 -10680.1 131.214 35.5226 131.214 -11166.9 -364.494 58.8133 -370.279 -12717.5 GPRESSURE: 3312800 1348.03 -86.8422 -39.1101 -178.014 939.892 -175.477 -20.4596 -278.127 -542.617 PRESSAVG: 3312800 628.899 26.4434 145.917 26.4434 425.097 52.8506 165.478 52.896 -1116.85 GPRESSAVG: 3312800 634.424 12.1488 140.949 29.7819 422.521 40.0364 166.347 46.6503 -1115.51 ENERGY: 3312800 6339.5335 12392.6951 4964.6281 243.7235 -113525.4910 1344.2378 1.3668 0.0000 35320.9332 -52918.3730 309.4600 -88239.3063 -52731.2598 309.3584 -11521.5099 581.7690 455851.4672 -20.9516 -19.5224 SMD 3312900 -23.733 -7.62886 -26.0173 0 0 -120.453 PRESSURE: 3312900 -11876.1 174.416 -47.6338 174.416 -11847.9 53.284 -31.2773 48.5522 -13365.1 GPRESSURE: 3312900 444.383 6.62489 162.515 57.534 281.101 -113.607 26.681 -46.4916 -1366.69 PRESSAVG: 3312900 723.074 -69.3348 103.944 -69.3348 516.112 47.8109 124.017 40.2462 -1230.77 GPRESSAVG: 3312900 733.268 -59.451 99.642 -68.3846 510.581 43.7317 125.764 43.4377 -1225.64 ENERGY: 3312900 6405.7111 12184.2941 5051.1102 265.7813 -113421.1219 1285.2378 1.3938 0.0000 35322.0985 -52905.4952 309.4703 -88227.5937 -52719.0256 309.6271 -12363.0420 -213.7349 456142.8625 2.8057 6.0689 SMD 3313000 -23.4309 -7.53397 -25.7559 0 0 -138.688 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3313000 -11851.8 28.5683 -189.069 28.5683 -11902.5 422.875 -170.936 421.191 -13274.5 GPRESSURE: 3313000 377.733 -140.818 137.384 -281.29 264.872 353.31 28.1447 192.413 -1360.58 PRESSAVG: 3313000 842.558 -29.6028 -2.83174 -29.6028 526.481 138.621 15.6633 138.437 -1239.83 GPRESSAVG: 3313000 835.303 -30.5701 11.3679 -33.8197 538.998 143.599 17.8907 137.42 -1241.08 TIMING: 3313000 CPU: 77090.9, 0.0232957/step Wall: 77090.9, 0.0232957/step, 17.3877 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3313000 6424.2140 12325.9022 5022.2031 257.0024 -113256.5936 1094.7339 1.5888 0.0000 35266.7123 -52864.2369 308.9850 -88130.9493 -52671.4742 309.3709 -12342.9436 -239.3247 456180.5180 43.0703 44.4056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3313000 WRITING COORDINATES TO DCD FILE AT STEP 3313000 WRITING COORDINATES TO RESTART FILE AT STEP 3313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3313000 FINISHED WRITING RESTART VELOCITIES SMD 3313100 -22.7982 -7.51256 -25.5577 0 0 -152.528 PRESSURE: 3313100 -11490.7 216.34 326.963 216.34 -12224.3 620.715 349.643 615.968 -13217.2 GPRESSURE: 3313100 915.645 54.912 444.056 -39.8299 181.689 149.926 275.459 221.678 -1006.82 PRESSAVG: 3313100 587.374 -28.6285 157.792 -28.6285 471.491 194.809 176.915 190.981 -1158.14 GPRESSAVG: 3313100 583.343 -39.2552 150.844 -21.7337 464.9 193.342 176.406 190.298 -1159 ENERGY: 3313100 6434.8875 12204.0063 5068.0675 268.1442 -113439.8268 1327.8162 1.3910 0.0000 35278.3141 -52857.2001 309.0866 -88135.5142 -52667.8703 309.5392 -12310.7143 30.1727 456403.6428 -33.0924 -36.9179 SMD 3313200 -22.7557 -7.63134 -25.7391 0 0 -139.995 PRESSURE: 3313200 -11434.1 417.219 14.7115 417.219 -11442.4 -45.8737 40.0162 -45.8777 -13263.5 GPRESSURE: 3313200 658.201 269.235 62.5992 151.578 645.219 -65.1185 137.648 -114.077 -936.697 PRESSAVG: 3313200 591.056 -33.313 173.26 -33.313 569.225 168.985 199.176 167.464 -1096.51 GPRESSAVG: 3313200 594.548 -25.1101 164.397 -42.7224 569.717 177.591 205.208 169.545 -1100.61 ENERGY: 3313200 6515.6256 12215.7924 4990.9090 260.5874 -113361.3394 1331.4597 1.1149 0.0000 35235.7240 -52810.1263 308.7135 -88045.8504 -52630.8762 308.8187 -12046.6767 122.2411 457354.3032 21.2561 21.2180 SMD 3313300 -22.8728 -7.55869 -25.9543 0 0 -125.108 PRESSURE: 3313300 -11087.6 68.2207 28.0741 68.2207 -11817.1 -266.407 50.3192 -255.834 -13222 GPRESSURE: 3313300 872.757 -74.4322 215.352 2.01428 327.502 -21.4598 207.615 -214.094 -1219.49 PRESSAVG: 3313300 799.081 19.2171 -5.49011 19.2171 411.607 -74.4901 21.9953 -66.1295 -1178.41 GPRESSAVG: 3313300 794.232 19.7266 5.23425 16.4544 406.085 -75.9246 25.5881 -50.7678 -1172.68 ENERGY: 3313300 6462.1395 12351.9037 4986.0378 256.7716 -113488.2694 1290.1961 1.3475 0.0000 35332.0226 -52807.8506 309.5572 -88139.8731 -52624.9662 310.3847 -12042.2499 -6.4088 456846.1635 10.7589 9.2128 SMD 3313400 -22.5881 -7.27437 -25.7591 0 0 -138.741 PRESSURE: 3313400 -11209.5 73.7891 -365.734 73.7891 -11479 -171.455 -347.108 -168.859 -13022.5 GPRESSURE: 3313400 684.163 -19.3203 -81.4614 -17.2582 575.769 -186.085 3.83074 -235.575 -1140.82 PRESSAVG: 3313400 688.037 15.4224 99.8412 15.4224 451.125 10.7581 119.839 16.7001 -1138.69 GPRESSAVG: 3313400 694.055 3.14519 94.1873 27.7047 458.476 13.7867 111.376 -0.744494 -1143.1 ENERGY: 3313400 6446.3809 12342.9841 5026.7954 254.0435 -113417.8431 1353.8138 0.8586 0.0000 35188.3896 -52804.5773 308.2988 -87992.9669 -52623.9318 309.4102 -11903.6820 39.7052 456828.9578 0.1558 3.1441 SMD 3313500 -22.5443 -7.70595 -25.7302 0 0 -140.821 PRESSURE: 3313500 -11540.9 96.2269 -185.332 96.2269 -11507.3 -6.23008 -167.124 -6.18712 -13210 GPRESSURE: 3313500 499.29 89.7652 -40.1461 96.5183 538.18 -63.6935 -91.2042 -65.246 -953.019 PRESSAVG: 3313500 607.759 -16.4566 -26.1078 -16.4566 543.554 -32.9669 -7.14233 -31.2538 -1237.38 GPRESSAVG: 3313500 614.577 -6.35589 -27.3433 -22.7208 546.703 -43.8219 7.93242 -22.5745 -1236.2 ENERGY: 3313500 6474.3613 12233.5970 4990.1978 256.6416 -113470.7235 1277.5753 2.1182 0.0000 35436.8428 -52799.3895 310.4756 -88236.2323 -52614.1667 309.4817 -12086.0433 28.1504 456598.2887 -28.6883 -24.9723 SMD 3313600 -22.3233 -7.38825 -25.7521 0 0 -139.369 PRESSURE: 3313600 -11130.6 31.1494 188.196 31.1494 -11541.3 -63.0029 191.519 -67.9945 -13258.3 GPRESSURE: 3313600 1006.24 20.4191 243.984 -97.1 662.307 14.5774 168.387 -194.936 -1126.67 PRESSAVG: 3313600 772.464 -27.046 22.6978 -27.046 434.225 -1.76832 31.4825 -3.53775 -1159.3 GPRESSAVG: 3313600 770.064 -29.2478 20.0771 -23.6919 425.251 6.18374 23.6255 -5.85344 -1160.61 ENERGY: 3313600 6490.7402 12253.8928 5009.7267 265.1203 -113328.4613 1251.1716 2.2660 0.0000 35316.3761 -52739.1675 309.4201 -88055.5436 -52552.5932 309.9739 -11976.7170 180.6248 456337.6485 15.7964 11.5679 SMD 3313700 -22.2672 -7.45092 -25.5214 0 0 -155.464 PRESSURE: 3313700 -11476.4 -15.1872 -21.5302 -15.1872 -11689.7 47.1434 -25.8651 41.9561 -13808.1 GPRESSURE: 3313700 577.128 17.9632 68.314 74.597 363.404 83.1295 92.4468 -21.1006 -1571.3 PRESSAVG: 3313700 735.176 -3.31707 -126.144 -3.31707 334.909 -75.3436 -126.306 -80.4107 -1033.41 GPRESSAVG: 3313700 728.707 -0.487456 -111.131 -2.62642 344.019 -65.2281 -124.714 -90.0588 -1032.36 ENERGY: 3313700 6496.3227 12335.4181 4987.3272 257.0333 -113272.6485 1178.6542 1.0584 0.0000 35411.1428 -52605.6919 310.2504 -88016.8346 -52414.4726 310.5423 -12324.7319 -210.2552 456855.1282 12.2240 13.4553 SMD 3313800 -22.2474 -7.57871 -25.7091 0 0 -142.493 PRESSURE: 3313800 -12078 229.209 -32.8182 229.209 -11875.5 -205.236 -27.2107 -220.235 -13304.4 GPRESSURE: 3313800 340.945 287.195 54.7145 229.103 109.919 -26.3261 -17.4717 59.275 -1200.74 PRESSAVG: 3313800 699.265 -22.8354 33.6298 -22.8354 464.096 -11.3267 35.9848 -21.8032 -1171.31 GPRESSAVG: 3313800 707.572 -29.315 30.6071 -20.0701 466.012 -19.6502 32.8385 -15.9396 -1173.01 ENERGY: 3313800 6560.1302 12351.7250 5054.2231 253.7402 -113644.8096 1262.5623 1.6761 0.0000 35507.8133 -52652.9393 311.0974 -88160.7527 -52467.5196 310.7697 -12419.2873 -249.9591 456734.4511 -2.6510 0.1924 SMD 3313900 -22.2266 -7.82335 -25.6306 0 0 -148.018 PRESSURE: 3313900 -11826.1 243.564 -66.1568 243.564 -11974 -322.518 -58.4279 -333.108 -13300.6 GPRESSURE: 3313900 656.023 311.845 -93.7596 263.795 302.265 4.86197 28.4873 12.1091 -957.577 PRESSAVG: 3313900 813.331 -13.3578 17.838 -13.3578 398.607 36.9798 18.9401 23.3957 -1112.02 GPRESSAVG: 3313900 808.792 -6.03061 23.6578 -18.1276 391.254 40.0783 13.5149 30.2859 -1105.8 ENERGY: 3313900 6395.2808 12285.1650 5078.5856 237.8141 -113321.1845 1287.2742 1.6432 0.0000 35325.4433 -52709.9784 309.4996 -88035.4217 -52525.6080 310.8307 -12366.8872 0.2372 456459.2220 33.3054 31.4147 SMD 3314000 -21.951 -7.71445 -25.4542 0 0 -160.342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3314000 -11476.4 90.0655 16.6159 90.0655 -11909.1 -3.39794 22.2584 -9.73133 -13403.7 GPRESSURE: 3314000 1063.69 87.8108 270.799 12.547 648.187 33.7799 125.411 -7.91896 -1061.84 PRESSAVG: 3314000 814.713 27.876 100.861 27.876 346.264 70.3057 109.411 60.8787 -1062.24 GPRESSAVG: 3314000 807.702 25.9801 95.1417 27.6324 351.194 74.3209 121.211 42.8994 -1068.16 TIMING: 3314000 CPU: 77114.4, 0.0234484/step Wall: 77114.4, 0.0234484/step, 17.4951 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3314000 6477.7726 12244.0701 5011.0162 234.8012 -113372.4602 1401.9377 1.0272 0.0000 35309.4151 -52692.4201 309.3591 -88001.8352 -52507.0674 309.9421 -12263.0714 216.6794 456685.2937 32.9134 30.2441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3314000 WRITING COORDINATES TO DCD FILE AT STEP 3314000 WRITING COORDINATES TO RESTART FILE AT STEP 3314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3314000 FINISHED WRITING RESTART VELOCITIES SMD 3314100 -22.6047 -7.6637 -25.5783 0 0 -151.791 PRESSURE: 3314100 -10833.3 -1.41099 -134.612 -1.41099 -11791 -199.877 -117.944 -210.598 -13175.1 GPRESSURE: 3314100 1081.51 -4.45189 54.0531 -51.6353 728.32 -118.547 84.3249 35.8661 -1069.85 PRESSAVG: 3314100 918.098 -87.4896 76.5648 -87.4896 271.712 -42.8284 89.0338 -48.1748 -1201.49 GPRESSAVG: 3314100 912.224 -90.173 67.2764 -89.3247 260.472 -54.5853 83.4644 -38.3961 -1194.48 ENERGY: 3314100 6416.1055 12227.5342 5009.9860 261.6468 -113149.8945 1340.6435 1.8153 0.0000 35148.1889 -52743.9743 307.9466 -87892.1632 -52559.9082 309.9996 -11933.1526 246.6600 457015.4344 -3.8943 -7.2623 SMD 3314200 -22.9521 -7.86383 -25.5159 0 0 -156.196 PRESSURE: 3314200 -11250.5 -134.244 -327.319 -134.244 -11907.1 58.6964 -305.969 52.2921 -13538.9 GPRESSURE: 3314200 838.686 -49.8462 -111.974 124.236 365.232 181.427 -88.2908 160.258 -1760.39 PRESSAVG: 3314200 896.984 -86.0167 25.222 -86.0167 331.357 -27.4341 43.5729 -36.6967 -1201.14 GPRESSAVG: 3314200 897.825 -80.6191 25.9608 -88.01 340.83 -27.6066 37.3806 -30.2064 -1217.94 ENERGY: 3314200 6437.7968 12233.2816 4949.4713 272.6673 -113168.3447 1105.9612 0.9452 0.0000 35328.6007 -52839.6208 309.5272 -88168.2214 -52653.0803 309.5629 -12232.1554 -185.4894 457589.4618 9.0664 6.9040 SMD 3314300 -22.9885 -7.95468 -25.6853 0 0 -144.495 PRESSURE: 3314300 -11395.3 26.8978 -63.3786 26.8978 -12013.7 -93.329 -47.1229 -103.529 -13344.9 GPRESSURE: 3314300 421.699 131.974 178.244 -86.862 88.282 -21.5151 188.793 -1.70652 -1329.96 PRESSAVG: 3314300 743.175 -123.786 92.8031 -123.786 328.543 88.4605 114.511 78.0454 -1029.72 GPRESSAVG: 3314300 746.93 -121.802 90.9547 -119.927 323.699 88.5339 123.114 77.1471 -1026.17 ENERGY: 3314300 6437.2222 12209.3000 5011.6616 249.5472 -113123.0499 1253.4692 1.4806 0.0000 35039.7548 -52920.6144 306.9965 -87960.3692 -52738.2442 309.4327 -12251.2790 -273.3268 457456.9066 14.0007 14.8207 SMD 3314400 -23.2846 -8.27955 -25.7634 0 0 -139.139 PRESSURE: 3314400 -10983.3 316.066 352.731 316.066 -12104.5 -567.421 380.77 -583.752 -13146.7 GPRESSURE: 3314400 835.778 87.3057 331.77 112.049 44.114 -193.56 170.4 -217.777 -1468.73 PRESSAVG: 3314400 755.073 28.2086 158.7 28.2086 354.449 -20.5749 181.001 -33.6446 -1130.3 GPRESSAVG: 3314400 756.337 23.1676 164.54 24.2057 365.181 -17.2555 180.332 -25.2794 -1125.74 ENERGY: 3314400 6312.5823 12339.0841 4978.5090 230.3757 -113372.4453 1330.6453 3.2993 0.0000 35261.1262 -52916.8232 308.9361 -88177.9494 -52718.5265 308.8698 -12078.1883 -196.2789 458033.9687 -6.9249 -1.4083 SMD 3314500 -23.0356 -8.38757 -25.63 0 0 -148.473 PRESSURE: 3314500 -10587.8 296.852 366.828 296.852 -11733.6 -25.241 393.824 -36.2868 -13467 GPRESSURE: 3314500 1413.03 250.267 166.552 219.365 847.003 120.152 464.565 160.731 -1272.8 PRESSAVG: 3314500 787.401 91.6009 164.411 91.6009 512.422 6.98035 190.29 -6.39277 -1234.43 GPRESSAVG: 3314500 792.783 93.5125 161.923 85.238 513.215 2.85648 184.49 -11.6982 -1224.7 ENERGY: 3314500 6500.9701 12226.9518 5018.3633 253.8322 -113597.4228 1586.3325 2.3177 0.0000 35054.1090 -52954.5462 307.1223 -88008.6552 -52771.9498 308.8846 -11929.4690 329.0793 457931.1168 21.7981 27.1007 SMD 3314600 -22.6935 -8.072 -25.8412 0 0 -133.87 PRESSURE: 3314600 -11429.4 -97.5218 204.519 -97.5218 -12161 43.0901 236.387 23.0648 -13402.4 GPRESSURE: 3314600 641.489 -1.71786 -50.3242 -149.075 283.807 25.3809 195.549 227.474 -1340.4 PRESSAVG: 3314600 718.256 25.0514 171.877 25.0514 495.038 -31.2101 198.716 -46.5445 -1202.44 GPRESSAVG: 3314600 719.844 33.1997 163.639 43.5616 490.235 -30.4434 199.071 -56.6289 -1210.4 ENERGY: 3314600 6476.0101 12183.0344 5008.0541 244.9361 -113213.8607 1080.6374 2.1825 0.0000 35293.3490 -52925.6570 309.2184 -88219.0060 -52736.8213 308.8649 -12330.9419 -138.3695 458362.3273 3.6168 -0.1074 SMD 3314700 -22.8734 -8.19768 -25.6277 0 0 -148.775 PRESSURE: 3314700 -11475.3 -11.8196 250.429 -11.8196 -11932.7 -129.976 276.958 -154.245 -13367.2 GPRESSURE: 3314700 642.357 -6.84887 190.628 -108.433 421.602 -105.725 149.059 -197.888 -1011.63 PRESSAVG: 3314700 631.272 -87.1764 139.249 -87.1764 475.142 -30.7501 165.336 -55.401 -1178.53 GPRESSAVG: 3314700 627.481 -88.7457 150.63 -96.0974 476.265 -31.3313 159.25 -50.0149 -1176.24 ENERGY: 3314700 6414.2947 12148.0324 4950.9544 233.8558 -113419.4093 1342.4467 2.4258 0.0000 35382.1148 -52945.2846 309.9961 -88327.3994 -52750.1567 307.9910 -12258.3890 17.4432 458137.8321 -24.0401 -24.1647 SMD 3314800 -22.7699 -7.97994 -25.6088 0 0 -150.157 PRESSURE: 3314800 -11921.7 -388.341 501.61 -388.341 -12063.8 287.079 532.898 256.722 -13426.6 GPRESSURE: 3314800 83.4799 -141.445 539.294 -100.702 325.218 182.683 358.903 -6.02255 -1126.8 PRESSAVG: 3314800 682.641 -38.0237 211.301 -38.0237 461.486 12.8241 240.526 -15.4396 -1064.1 GPRESSAVG: 3314800 680.17 -39.7244 205.606 -39.3455 458.116 15.2651 242.867 -9.53504 -1060.27 ENERGY: 3314800 6395.1786 12163.4734 5026.1407 231.1278 -113085.0592 1116.1007 3.4682 0.0000 35155.2111 -52994.3588 308.0081 -88149.5698 -52801.3877 308.4958 -12470.7245 -239.3683 458223.9231 26.6770 26.0038 SMD 3314900 -22.4138 -7.77472 -25.9307 0 0 -127.861 PRESSURE: 3314900 -11181.1 -81.3395 184.612 -81.3395 -12206.4 -30.5613 221.114 -56.0051 -13722.3 GPRESSURE: 3314900 405.201 119.73 13.9426 13.2597 -233.968 -138.151 198.566 -108.208 -1578.36 PRESSAVG: 3314900 752.576 -5.21773 54.7051 -5.21773 397.373 35.899 89.6679 8.77544 -1154.67 GPRESSAVG: 3314900 747.478 -6.0093 57.1588 -9.23819 393.342 36.1896 101.717 3.36146 -1157.72 ENERGY: 3314900 6435.8330 12221.5139 5030.9372 228.5652 -113001.6564 961.7153 3.6830 0.0000 35206.8142 -52912.5947 308.4602 -88119.4089 -52723.3601 308.1899 -12369.9080 -469.0420 458406.2061 -1.5752 -5.6321 SMD 3315000 -22.3297 -7.86646 -25.6478 0 0 -147.588 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3315000 -10471.9 -262.089 53.4025 -262.089 -11568.3 87.9924 84.6648 60.7421 -13139.1 GPRESSURE: 3315000 1012.6 -2.80352 1.01078 -133.521 384.752 -31.9506 25.5349 -140.473 -1012.47 PRESSAVG: 3315000 820.689 -35.4651 70.8521 -35.4651 396.91 -118.395 101.499 -146.465 -1226.37 GPRESSAVG: 3315000 830.317 -51.6052 71.1418 -28.9719 389.897 -111.225 101.601 -138.816 -1221.73 TIMING: 3315000 CPU: 77137.8, 0.0234423/step Wall: 77137.8, 0.0234423/step, 17.484 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3315000 6302.3121 12231.8833 5024.9906 255.8043 -113071.8515 1096.5431 2.6366 0.0000 35365.6515 -52792.0300 309.8518 -88157.6815 -52602.8724 308.9239 -11726.4020 128.2948 457567.6085 -2.9246 -0.5053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3315000 WRITING COORDINATES TO DCD FILE AT STEP 3315000 WRITING COORDINATES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART VELOCITIES SMD 3315100 -22.5315 -7.67004 -25.5042 0 0 -157.633 PRESSURE: 3315100 -11587 -328.361 237.394 -328.361 -11936.7 -78.3212 258.965 -107.268 -13542.6 GPRESSURE: 3315100 333.645 -257.975 271.18 -309.319 71.4845 46.2535 331.27 -118.726 -1446.94 PRESSAVG: 3315100 815.028 40.5703 -60.7137 40.5703 334.71 -70.907 -34.4565 -97.2456 -1181.95 GPRESSAVG: 3315100 815.76 51.8065 -64.5639 39.1903 349.656 -74.0995 -31.3652 -98.8847 -1190.4 ENERGY: 3315100 6476.1410 12169.2169 5026.6681 236.2417 -113197.6369 1067.3795 1.9325 0.0000 35399.5578 -52820.4995 310.1489 -88220.0573 -52633.3886 309.7524 -12355.4595 -347.2706 457635.5712 -10.7376 -8.3287 SMD 3315200 -22.5039 -7.63091 -25.3042 0 0 -171.6 PRESSURE: 3315200 -11414.6 269.351 -64.0044 269.351 -11399.4 247.499 -40.7603 216.799 -13097.5 GPRESSURE: 3315200 771.316 273.535 -5.23378 -40.4237 551.495 190.284 -57.4819 251.797 -1102.43 PRESSAVG: 3315200 776.948 -31.9144 7.91056 -31.9144 434.793 78.4603 32.8351 48.4563 -1159.92 GPRESSAVG: 3315200 783.737 -33.8676 14.6821 -28.5836 427.826 78.017 22.4499 36.3587 -1154.82 ENERGY: 3315200 6381.7244 12350.9074 5051.6024 246.6957 -113331.5538 1161.9358 2.4680 0.0000 35287.6593 -52848.5609 309.1685 -88136.2202 -52668.3511 309.7694 -11970.5255 73.4621 456533.5540 17.2724 18.9153 SMD 3315300 -22.7193 -7.62605 -25.3899 0 0 -165.714 PRESSURE: 3315300 -10878.6 -34.541 353.46 -34.541 -11915.4 -238.238 385.644 -251.968 -13535.5 GPRESSURE: 3315300 1014.84 104.89 409.934 -115.498 339.223 -213.654 482.495 -200.702 -1129.17 PRESSAVG: 3315300 848.649 18.0512 77.4779 18.0512 459.577 -28.1615 104.499 -51.2699 -1216.43 GPRESSAVG: 3315300 836.165 23.4373 75.5956 7.84384 461.287 -33.1656 110.596 -41.9856 -1211.33 ENERGY: 3315300 6413.6181 12243.0422 5036.8272 245.9861 -113289.7266 1251.6849 1.7735 0.0000 35219.3915 -52877.4032 308.5704 -88096.7947 -52690.7890 309.5676 -12109.8322 74.9650 456221.2471 30.6004 28.7080 SMD 3315400 -23.0112 -7.80223 -25.2749 0 0 -173.775 PRESSURE: 3315400 -11595 -172.48 -62.9031 -172.48 -12070.6 -215.185 -25.3413 -222.732 -13490.5 GPRESSURE: 3315400 589.387 -24.122 -221.404 -93.8496 353.981 -126.493 -71.1901 -265.482 -1300.31 PRESSAVG: 3315400 813.782 -86.4446 32.3408 -86.4446 450.702 -34.0013 65.3542 -45.0096 -1204.87 GPRESSAVG: 3315400 814.806 -88.5078 31.5008 -77.3835 449.721 -38.0643 56.3324 -51.4637 -1211.95 ENERGY: 3315400 6347.6071 12227.0713 5078.7913 251.9501 -113192.8612 1114.3900 2.0304 0.0000 35232.4146 -52938.6064 308.6845 -88171.0210 -52748.4008 309.9130 -12385.3431 -118.9802 456915.0257 19.8710 17.5266 SMD 3315500 -23.3315 -7.79597 -25.6048 0 0 -150.921 PRESSURE: 3315500 -10282.4 269.281 246.553 269.281 -11383.2 -349.06 282.263 -372.448 -13337 GPRESSURE: 3315500 1571.71 13.8236 24.9584 199.642 1115.29 -127.465 82.1979 -211.806 -913.516 PRESSAVG: 3315500 840.016 -32.069 54.9372 -32.069 383.821 -124.779 88.7247 -135.759 -1298.2 GPRESSAVG: 3315500 841.355 -23.8873 64.6297 -31.6255 379.289 -124.753 84.4768 -129.288 -1291.78 ENERGY: 3315500 6339.7485 12151.3726 5082.5222 237.6136 -113551.9169 1358.0436 3.2225 0.0000 35469.0655 -52910.3284 310.7579 -88379.3939 -52724.0717 309.3701 -11667.5512 591.1641 456169.1552 -24.7867 -23.7128 SMD 3315600 -23.722 -7.82814 -25.4068 0 0 -164.75 PRESSURE: 3315600 -11153.2 383.866 -126.106 383.866 -11700.4 -279.166 -84.9667 -307.469 -13788.9 GPRESSURE: 3315600 813.823 122.413 -9.16237 247.502 776.801 -263.567 30.8581 -179.049 -1400.57 PRESSAVG: 3315600 734.063 92.6879 -26.5906 92.6879 412.208 -23.6706 13.3222 -48.2921 -1234.17 GPRESSAVG: 3315600 738.412 84.7559 -32.2431 89.1575 410.77 -21.9945 27.9926 -55.5205 -1234.3 ENERGY: 3315600 6446.1309 12350.1231 5033.8359 247.8804 -113667.4672 1423.0973 4.3062 0.0000 35224.3971 -52937.6963 308.6143 -88162.0934 -52751.5332 309.9747 -12214.1525 63.3500 455633.3464 -29.2999 -28.3717 SMD 3315700 -23.6752 -7.43252 -25.4394 0 0 -162.55 PRESSURE: 3315700 -11599.3 48.4773 -80.6101 48.4773 -12026.6 18.1098 -41.7521 0.0791471 -13330.4 GPRESSURE: 3315700 701.391 29.2768 276.555 39.2395 330.163 -103.581 231.718 12.5045 -1156.31 PRESSAVG: 3315700 821.717 103.611 -52.0336 103.611 383.185 -41.6135 -12.318 -64.0802 -1169.09 GPRESSAVG: 3315700 808.392 104.94 -46.695 102.348 391.972 -47.4016 -15.2742 -65.8647 -1168.29 ENERGY: 3315700 6377.3763 12223.7275 4993.2357 239.9899 -113177.7949 1199.0176 3.3271 0.0000 35235.5601 -52905.5606 308.7121 -88141.1207 -52716.4998 310.5338 -12318.7649 -41.5844 456159.0937 11.9368 10.6926 SMD 3315800 -23.6522 -7.49036 -25.8335 0 0 -135.243 PRESSURE: 3315800 -11188.9 283.684 -380.651 283.684 -12240.2 -336.758 -353.125 -349.145 -13417 GPRESSURE: 3315800 810.583 265.761 -104.445 193.733 -1.51672 -331.307 -272.954 -177.59 -1269.75 PRESSAVG: 3315800 886.503 109.87 -95.3792 109.87 329.474 -44.6194 -63.6409 -58.9952 -1210.99 GPRESSAVG: 3315800 894.71 103.372 -95.7162 108.521 325.699 -30.7377 -69.9019 -58.4482 -1215.16 ENERGY: 3315800 6317.6528 12247.2527 5047.7999 252.8951 -113544.3145 1313.1883 2.2263 0.0000 35457.5275 -52905.7720 310.6568 -88363.2995 -52714.7232 309.8011 -12282.0080 -153.5615 455472.8207 1.6616 1.7504 SMD 3315900 -23.3596 -7.51123 -25.3997 0 0 -165.449 PRESSURE: 3315900 -10518.9 294.017 -246.873 294.017 -11594.7 -421.767 -223.313 -438.378 -13535.7 GPRESSURE: 3315900 1224.16 68.3322 -130.559 362.339 804.516 -237.573 -24.6492 -184.6 -1298.64 PRESSAVG: 3315900 859.5 158.16 -2.64977 158.16 271.077 -155.608 23.6753 -170.164 -1142.96 GPRESSAVG: 3315900 858.633 165.011 3.45365 156.931 279.304 -153.962 33.513 -148.941 -1144.99 ENERGY: 3315900 6347.5503 12230.2104 5051.0448 243.7651 -113445.3606 1347.6900 1.4903 0.0000 35329.7823 -52893.8273 309.5376 -88223.6096 -52711.8379 309.7035 -11883.0828 243.3446 455271.5673 -4.1292 -2.3495 SMD 3316000 -23.2793 -7.55273 -25.6035 0 0 -151.357 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3316000 -10810.4 367.902 35.2572 367.902 -12318.7 -223.846 66.7281 -231.48 -13445.9 GPRESSURE: 3316000 1017.25 301.407 212.277 191.981 352.734 -134.132 -39.2972 12.1891 -1367.92 PRESSAVG: 3316000 763.414 117.63 52.0236 117.63 322.577 27.2104 79.4419 17.4074 -1145.13 GPRESSAVG: 3316000 766.081 116.343 36.1962 117.097 315.436 21.1655 70.4971 3.74827 -1141.68 TIMING: 3316000 CPU: 77161.3, 0.0234749/step Wall: 77161.3, 0.0234749/step, 17.5019 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3316000 6346.6036 12172.1238 5051.1548 252.6139 -113424.3723 1428.7127 1.9921 0.0000 35341.2414 -52829.9301 309.6380 -88171.1714 -52644.5057 309.7042 -12191.6931 0.6882 456772.6552 -19.7129 -20.0539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3316000 WRITING COORDINATES TO DCD FILE AT STEP 3316000 WRITING COORDINATES TO RESTART FILE AT STEP 3316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3316000 FINISHED WRITING RESTART VELOCITIES SMD 3316100 -23.1154 -7.56246 -25.3967 0 0 -165.795 PRESSURE: 3316100 -11339.5 226.847 56.756 226.847 -12374.7 -163.959 87.673 -175.102 -13754.6 GPRESSURE: 3316100 543.055 142.089 143.495 9.11748 -8.99783 118.289 150.519 120.502 -1488.87 PRESSAVG: 3316100 781.608 59.8121 35.1588 59.8121 369.973 7.38501 66.6998 -2.28243 -1203.21 GPRESSAVG: 3316100 786.361 57.1772 38.8131 69.4606 367.419 5.71259 52.0177 0.484044 -1203.55 ENERGY: 3316100 6403.1376 12323.3064 5082.8976 240.9215 -113227.5423 1212.6206 1.4602 0.0000 35227.3720 -52735.8263 308.6403 -87963.1983 -52545.8480 310.1258 -12489.6091 -318.2724 457597.1995 -17.2107 -16.5893 SMD 3316200 -23.2485 -7.46403 -25.414 0 0 -164.662 PRESSURE: 3316200 -11349.1 131.908 -176.149 131.908 -11934.1 -435.639 -142.581 -443.32 -13272.8 GPRESSURE: 3316200 850.065 36.1283 -45.3002 71.2877 410.709 -179.311 -52.685 -146.248 -1084.48 PRESSAVG: 3316200 770.178 83.7187 22.8205 83.7187 408.634 -22.0919 57.8765 -28.6893 -1126.92 GPRESSAVG: 3316200 775.391 85.2956 18.9008 81.7612 409.512 -33.6427 73.9496 -30.8203 -1123.93 ENERGY: 3316200 6483.7977 12131.3740 5095.3505 245.0085 -113403.5735 1451.7174 1.6935 0.0000 35319.0789 -52675.5531 309.4438 -87994.6320 -52499.2024 309.8913 -12185.3146 58.7659 457110.3767 17.2979 20.3238 LDB: ============= START OF LOAD BALANCING ============== 77210.3 LDB: ============== END OF LOAD BALANCING =============== 77210.3 SMD 3316300 -22.9885 -7.48923 -25.8965 0 0 -131.21 PRESSURE: 3316300 -11251.9 269.433 -283.971 269.433 -11402 -302.216 -253.959 -315.263 -12501.1 GPRESSURE: 3316300 940.016 135.664 -70.0512 118.313 797.419 -239.974 72.7824 -141.312 -425.071 PRESSAVG: 3316300 728.954 106.589 91.331 106.589 436.492 -9.571 124.23 -19.4216 -1199.08 GPRESSAVG: 3316300 730.181 111.144 96.6641 104.885 431.988 -10.4798 114.651 -14.7472 -1205.57 ENERGY: 3316300 6418.6296 12212.7223 5126.1210 259.9742 -113794.8746 1644.8993 1.7000 0.0000 35498.2112 -52632.6171 311.0132 -88130.8283 -52449.0955 310.4191 -11718.3469 437.4549 455423.2776 -11.2114 -14.4663 LDB: ============= START OF LOAD BALANCING ============== 77212.7 LDB: TIME 77212.7 LOAD: AVG 1.56173 MAX 1.62412 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27522 LDB: TIME 77212.7 LOAD: AVG 1.56173 MAX 1.62412 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27522 LDB: ============== END OF LOAD BALANCING =============== 77212.7 SMD 3316400 -22.9023 -7.6406 -25.7464 0 0 -141.711 PRESSURE: 3316400 -11461.9 345.406 -264.799 345.406 -11442.9 -134.701 -240.624 -153.47 -13124 GPRESSURE: 3316400 910.961 121.325 109.995 97.1076 896.462 101.597 -7.26538 -82.8859 -969.399 PRESSAVG: 3316400 670.477 97.0421 -23.5254 97.0421 626.071 -27.6947 5.79935 -42.0142 -1217.19 GPRESSAVG: 3316400 667.196 100.633 -17.0247 95.1597 631.325 -19.491 20.6263 -55.1098 -1210.84 ENERGY: 3316400 6343.7630 12193.5300 5075.9168 230.7802 -113261.4602 1359.3209 1.3486 0.0000 35351.5297 -52705.2710 309.7281 -88056.8007 -52518.6822 310.0673 -12009.6057 279.3413 456808.8408 26.4529 29.2253 SMD 3316500 -23.2897 -7.82571 -26.0121 0 0 -123.315 PRESSURE: 3316500 -11378.1 566.092 138.094 566.092 -11629.9 335.802 144.183 318.972 -13446 GPRESSURE: 3316500 933.447 412.805 147.062 176.31 412.449 243.014 258.508 198.215 -1297.8 PRESSAVG: 3316500 748.615 130.676 108.876 130.676 401.223 58.9985 124.005 41.845 -1176.38 GPRESSAVG: 3316500 741.979 121.176 85.5277 137.713 409.502 57.5074 120.603 52.6142 -1177.05 ENERGY: 3316500 6295.7198 12329.9805 5084.8839 249.9719 -113437.4564 1346.5642 2.4572 0.0000 35439.6805 -52688.1983 310.5004 -88127.8788 -52504.6061 309.5330 -12151.3366 16.0317 457147.1699 -8.8487 -8.5244 SMD 3316600 -23.4565 -7.54132 -26.2093 0 0 -109.688 PRESSURE: 3316600 -11603.1 136.022 -263.744 136.022 -11520.3 -259.093 -251.14 -269.267 -13715.8 GPRESSURE: 3316600 862.301 -24.5732 -236.555 -69.5006 606.994 -102.052 -259.724 -101.813 -1560.1 PRESSAVG: 3316600 753.607 106.593 59.0164 106.593 436.459 14.0615 68.091 -0.680859 -1210.91 GPRESSAVG: 3316600 752.658 107.428 73.1787 99.2999 424.982 17.5706 57.1818 1.46519 -1214.68 ENERGY: 3316600 6419.3095 12144.4385 5078.6517 248.4331 -113312.3197 1425.3669 3.4716 0.0000 35299.4893 -52693.1592 309.2722 -87992.6485 -52512.3117 310.0763 -12279.7315 -30.2678 457185.6573 -6.9467 -12.3464 SMD 3316700 -23.553 -7.53687 -26.0042 0 0 -124.006 PRESSURE: 3316700 -11138.9 109.723 -45.3433 109.723 -11544.4 97.5613 -22.3335 83.6591 -13757.4 GPRESSURE: 3316700 1002.56 129.274 -65.4469 -204.68 683.211 144.611 120.339 92.7668 -1466.94 PRESSAVG: 3316700 788.901 36.7713 -7.2716 36.7713 477.761 36.1363 12.8937 26.8192 -1333.06 GPRESSAVG: 3316700 778.719 34.4869 -9.75376 33.3913 482.667 32.8069 9.40117 18.5084 -1326.45 ENERGY: 3316700 6437.3303 12286.8428 4992.0744 253.6069 -113369.7040 1473.9945 1.9890 0.0000 35240.6906 -52683.1754 308.7570 -87923.8660 -52504.6347 309.3996 -12146.9081 72.9437 458378.2067 -22.1310 -21.6894 SMD 3316800 -23.348 -7.81695 -26.1151 0 0 -116.367 PRESSURE: 3316800 -11157.9 428.714 80.5293 428.714 -11244.2 -382.512 91.5075 -384.42 -13064.8 GPRESSURE: 3316800 875.48 407.851 -30.2073 192.97 856.596 -41.8602 121.771 -199.252 -884.657 PRESSAVG: 3316800 769.444 108.093 204.065 108.093 637.89 -7.51282 223.383 -18.4912 -1348.61 GPRESSAVG: 3316800 774.202 109.291 198.589 110.237 633.442 -4.46086 237.953 -18.3474 -1347.06 ENERGY: 3316800 6427.1549 12250.5784 5021.5118 243.4581 -113642.7439 1657.9953 0.7080 0.0000 35264.8286 -52776.5087 308.9685 -88041.3373 -52594.0369 309.6700 -11822.2869 282.4732 457250.6426 19.5765 20.1930 SMD 3316900 -22.9343 -7.38402 -25.5615 0 0 -154.901 PRESSURE: 3316900 -10449.6 195.19 264.994 195.19 -11496.2 164.586 290.583 153.832 -13722.7 GPRESSURE: 3316900 1254.9 86.5338 63.7838 96.934 713.525 267.662 253.848 400.253 -1374.46 PRESSAVG: 3316900 783.001 100.412 177.911 100.412 490.313 19.699 196.584 13.405 -1262.31 GPRESSAVG: 3316900 790.996 104.527 184.568 99.5448 495.077 14.6577 189.052 14.2935 -1261.76 ENERGY: 3316900 6429.9718 12127.9865 5043.3442 235.3749 -113322.1603 1373.3299 1.7293 0.0000 35344.7809 -52765.6428 309.6690 -88110.4237 -52583.9908 309.5405 -11889.4968 197.9885 458487.5192 3.6674 8.1049 SMD 3317000 -23.4675 -7.75315 -25.5189 0 0 -157.93 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3317000 -11002.6 18.6497 370.401 18.6497 -11530.3 52.7996 386.035 34.1652 -13250.8 GPRESSURE: 3317000 718.322 76.3405 173.044 -81.8069 777.115 142.18 457.697 83.4965 -913.586 PRESSAVG: 3317000 826.778 96.9066 163.394 96.9066 489.167 -63.6138 186.823 -79.5664 -1389.14 GPRESSAVG: 3317000 824.443 100.171 170.881 95.9114 491.271 -53.1593 194.958 -73.7263 -1390.02 TIMING: 3317000 CPU: 77184.9, 0.0235581/step Wall: 77184.9, 0.0235581/step, 17.5574 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3317000 6429.9887 12195.4675 5075.8797 246.1119 -113404.1663 1270.1396 0.9944 0.0000 35418.8850 -52766.6993 310.3182 -88185.5843 -52583.1730 309.8863 -11927.8628 193.9506 457623.1070 -24.3992 -24.7681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3317000 WRITING COORDINATES TO DCD FILE AT STEP 3317000 WRITING COORDINATES TO RESTART FILE AT STEP 3317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3317000 FINISHED WRITING RESTART VELOCITIES SMD 3317100 -23.83 -7.78728 -26.1489 0 0 -114.228 PRESSURE: 3317100 -11616.1 61.4573 154.786 61.4573 -11998.3 91.8374 158.688 79.3386 -14245.8 GPRESSURE: 3317100 565.033 -48.7004 5.72081 8.22684 429.055 117.283 -43.5889 265.271 -1757.29 PRESSAVG: 3317100 740.443 49.9125 83.1043 49.9125 561.33 54.6808 95.1247 39.1521 -1317.16 GPRESSAVG: 3317100 750.154 45.4778 72.7321 54.524 556.759 49.6879 98.6758 34.403 -1317.13 ENERGY: 3317100 6361.3169 12271.4101 5095.8924 255.3552 -113031.2552 1094.8455 0.9689 0.0000 35225.1204 -52726.3456 308.6206 -87951.4661 -52545.6485 310.5646 -12620.0531 -254.4017 459089.7437 -5.1297 -3.4071 SMD 3317200 -23.8929 -8.04737 -25.8791 0 0 -133.049 PRESSURE: 3317200 -11796.8 -189.475 -78.7874 -189.475 -12207.4 -181.044 -76.7278 -181.537 -13829.5 GPRESSURE: 3317200 665.697 -219.588 51.6338 -176.385 405.057 0.291923 85.0915 45.8901 -1193.79 PRESSAVG: 3317200 660.446 46.1529 181.926 46.1529 571.386 9.71397 185.494 2.79064 -1238.82 GPRESSAVG: 3317200 651.05 57.5847 185.563 35.752 572.503 7.53691 181.145 0.431017 -1232.86 ENERGY: 3317200 6334.6063 12234.9575 5108.2633 259.8136 -113350.7868 1410.9358 2.2413 0.0000 35329.3411 -52670.6278 309.5337 -87999.9689 -52481.7461 309.0673 -12611.2321 -41.0131 458129.2706 -2.3298 -3.1026 SMD 3317300 -23.3965 -7.90407 -25.9164 0 0 -130.522 PRESSURE: 3317300 -11867.6 143.794 345.785 143.794 -11672.3 12.6492 358.34 12.8223 -13646.8 GPRESSURE: 3317300 508.457 188.114 313.379 163.049 339.014 -44.481 402.418 248.601 -1304.83 PRESSAVG: 3317300 657.705 34.14 179.15 34.14 438.523 37.2299 187.521 37.9524 -1197.71 GPRESSAVG: 3317300 655.569 21.4744 182.622 56.4866 436.243 42.2789 185.3 42.7468 -1212.9 ENERGY: 3317300 6388.5193 12181.3225 5037.6564 241.4435 -113162.6739 1420.3199 5.3618 0.0000 35209.9403 -52678.1101 308.4876 -87888.0504 -52491.7680 310.3163 -12395.5780 -152.4528 458885.7607 -33.8290 -40.3608 SMD 3317400 -23.1311 -7.74872 -26.1234 0 0 -116.207 PRESSURE: 3317400 -11671.4 52.4624 1.16531 52.4624 -11255.3 -409.494 11.6473 -416.475 -13245.8 GPRESSURE: 3317400 472.491 67.7196 -37.5698 208.197 605.834 -304.28 43.9912 -209.613 -1025.43 PRESSAVG: 3317400 642.205 -0.815124 127.452 -0.815124 447.93 56.1658 138.326 54.5133 -1107.26 GPRESSAVG: 3317400 640.814 10.9017 127.246 -17.1361 447.265 50.1414 140.488 53.3235 -1097.99 ENERGY: 3317400 6335.6023 12284.6088 5005.6460 252.4015 -113281.7470 1330.3652 3.8855 0.0000 35293.3786 -52775.8589 309.2186 -88069.2376 -52585.3705 309.9343 -12057.5000 17.6328 458460.4474 -5.7069 -3.3022 SMD 3317500 -23.1854 -7.69904 -25.7359 0 0 -143.203 PRESSURE: 3317500 -11801 220.058 -14.7521 220.058 -11794.1 223.917 -1.37124 208.404 -13731.7 GPRESSURE: 3317500 449.595 -63.3763 -34.0909 173.448 452.823 154.002 -4.76431 73.286 -1557.74 PRESSAVG: 3317500 667.292 118.843 79.0875 118.843 451.69 28.2962 91.7819 17.0297 -1139.67 GPRESSAVG: 3317500 672.496 107.09 75.5015 127.436 447.421 39.9396 87.2729 20.3775 -1138.1 ENERGY: 3317500 6445.5543 12235.8078 5047.0972 252.2879 -113462.8710 1298.8375 3.5826 0.0000 35390.2334 -52789.4704 310.0672 -88179.7037 -52604.2952 310.3468 -12442.2327 -218.4417 457809.6118 -6.8958 -6.0614 SMD 3317600 -23.1709 -7.54191 -25.8184 0 0 -137.54 PRESSURE: 3317600 -10943.4 47.9026 -194.313 47.9026 -11540.8 159.194 -190.575 154.18 -13394 GPRESSURE: 3317600 1023.66 -199.757 -15.5173 -89.9799 696.299 144.151 21.1863 36.0585 -1325.49 PRESSAVG: 3317600 700.871 97.9692 26.6702 97.9692 384.369 53.0328 35.1026 44.7744 -1091.68 GPRESSAVG: 3317600 698.392 105.065 32.8501 92.7369 391.003 39.2759 30.5584 41.7027 -1103.57 ENERGY: 3317600 6422.7788 12074.1056 5039.8404 257.7304 -113280.3450 1365.3170 3.5158 0.0000 35296.6295 -52820.4277 309.2471 -88117.0572 -52632.3204 310.7259 -11959.3917 131.4889 456789.7420 -2.1473 -4.7237 SMD 3317700 -23.4969 -7.55881 -26.0093 0 0 -124.344 PRESSURE: 3317700 -10709 344.003 45.3967 344.003 -11592.5 63.2267 55.2496 48.4749 -12865.3 GPRESSURE: 3317700 910.696 413.758 -72.8926 278.284 499.959 198.905 119.861 165.88 -848.446 PRESSAVG: 3317700 648.428 32.1173 12.6987 32.1173 379.994 12.3047 22.6717 0.527598 -1045.5 GPRESSAVG: 3317700 649.12 32.8164 12.1576 38.2151 382.884 17.4065 22.5833 6.29366 -1044.62 ENERGY: 3317700 6236.7187 12289.1831 5006.2216 266.7551 -113286.1621 1211.5107 4.1578 0.0000 35477.0711 -52794.5440 310.8280 -88271.6151 -52600.9319 309.5126 -11722.2526 187.4028 456783.1249 -5.6916 -4.2065 SMD 3317800 -22.9335 -7.4587 -26.2961 0 0 -104.49 PRESSURE: 3317800 -10785.5 346.213 -24.6085 346.213 -11891 213.551 -20.032 201.602 -13232.3 GPRESSURE: 3317800 1122.51 76.6297 -139.854 199.901 675.103 437.43 -179.223 238.214 -939.97 PRESSAVG: 3317800 749.816 34.7227 46.8946 34.7227 399.013 -23.1497 50.7192 -37.1271 -1252.6 GPRESSAVG: 3317800 756.957 41.2945 41.7873 26.8369 403.834 -18.2035 50.7496 -45.2706 -1251.81 ENERGY: 3317800 6421.1002 12149.6263 5036.2987 257.7938 -113533.9795 1420.1850 3.6749 0.0000 35510.6201 -52734.6805 311.1220 -88245.3006 -52552.5244 309.6218 -11969.6147 285.8805 455988.0696 -34.5890 -30.3387 SMD 3317900 -23.1101 -7.6749 -26.1065 0 0 -117.729 PRESSURE: 3317900 -11279.3 33.7521 -79.075 33.7521 -12336 -248.046 -62.8919 -249.328 -14077.9 GPRESSURE: 3317900 646.569 62.9784 96.6497 112.742 79.0049 21.2272 161.231 -41.1829 -1906.94 PRESSAVG: 3317900 825.422 87.2034 5.58403 87.2034 497.116 -70.655 15.4955 -77.9702 -1265.09 GPRESSAVG: 3317900 826.299 73.9024 10.5535 99.2654 489.569 -75.6052 15.4134 -75.4216 -1257.62 ENERGY: 3317900 6476.4372 12308.1504 5040.3841 251.1415 -113198.6021 1185.4292 4.2909 0.0000 35264.3125 -52668.4562 308.9640 -87932.7687 -52477.2380 311.1521 -12564.4032 -393.7888 457251.5259 19.1477 19.4176 SMD 3318000 -23.2425 -7.60995 -26.2697 0 0 -106.46 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3318000 -11139.2 134.674 299.144 134.674 -11609.7 -226.124 319.296 -238.479 -13016.7 GPRESSURE: 3318000 857.286 241.77 260.518 47.7139 661.741 -78.7718 214.637 -61.4046 -969.103 PRESSAVG: 3318000 716.21 67.0549 16.1702 67.0549 605.716 -4.94532 37.1134 -12.2577 -1184.09 GPRESSAVG: 3318000 715.66 69.5679 18.462 56.2626 603.747 4.1347 48.4213 -19.8578 -1184.09 TIMING: 3318000 CPU: 77208.4, 0.0235207/step Wall: 77208.4, 0.0235207/step, 17.523 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3318000 6406.3060 12103.4385 5022.1115 242.4129 -113191.9494 1253.9706 3.3541 0.0000 35490.8260 -52669.5298 310.9485 -88160.3558 -52481.6240 310.9178 -11921.8581 183.3082 457023.4077 45.9458 45.1055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3318000 WRITING COORDINATES TO DCD FILE AT STEP 3318000 WRITING COORDINATES TO RESTART FILE AT STEP 3318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3318000 FINISHED WRITING RESTART VELOCITIES SMD 3318100 -23.3744 -7.73388 -26.3688 0 0 -99.6481 PRESSURE: 3318100 -11591.5 -94.7298 -144.191 -94.7298 -11713.5 78.825 -115.418 66.815 -13649.2 GPRESSURE: 3318100 548.741 -39.0699 -224.893 77.628 594.516 -19.5299 -22.7896 -41.4757 -1357.45 PRESSAVG: 3318100 680.024 75.1816 -49.162 75.1816 462.277 70.7665 -22.2916 59.5042 -1179.98 GPRESSAVG: 3318100 673.684 72.1015 -60.4151 73.654 464.297 57.7834 -20.2653 68.2683 -1175.61 ENERGY: 3318100 6449.9330 12256.9244 5095.2832 252.7750 -113167.7308 1313.8592 3.7707 0.0000 35100.1526 -52695.0327 307.5257 -87795.1852 -52514.5052 309.4860 -12318.0765 -71.3984 457413.9674 -12.5587 -12.5439 SMD 3318200 -23.5017 -7.77996 -26.3614 0 0 -100.229 PRESSURE: 3318200 -11355.3 -97.7516 -375.95 -97.7516 -11874.6 -68.0056 -357.924 -85.9366 -13072.6 GPRESSURE: 3318200 884.781 -37.2857 -166.944 -354.98 847.331 34.9287 -122.862 -27.8281 -894.705 PRESSAVG: 3318200 752.732 -29.0468 98.0229 -29.0468 546.821 -10.5366 121.518 -28.5296 -1285.66 GPRESSAVG: 3318200 751.957 -26.1785 100.834 -22.247 549.102 -13.1848 122.741 -38.5101 -1289.52 ENERGY: 3318200 6346.1485 12233.3365 5017.5574 258.2219 -113433.5884 1453.3360 3.8339 0.0000 35342.5086 -52778.6456 309.6491 -88121.1542 -52596.0575 309.9453 -12100.8361 279.1355 456711.4301 4.6310 3.8466 SMD 3318300 -22.9572 -7.63651 -25.9141 0 0 -131.38 PRESSURE: 3318300 -11675.4 204.126 76.3622 204.126 -11552.6 -171.563 93.1339 -182.583 -14158.9 GPRESSURE: 3318300 503.549 23.5016 -34.2308 29.1485 689.367 -204.43 262.386 -78.9778 -1693.78 PRESSAVG: 3318300 586.065 75.8824 51.9858 75.8824 602.974 -119.175 69.684 -129.161 -1189.07 GPRESSAVG: 3318300 591.228 63.1667 51.8913 65.2728 596.055 -111.475 56.1262 -122.077 -1186.64 ENERGY: 3318300 6385.3920 12217.8491 5026.7759 241.0521 -113466.8210 1349.0518 3.9654 0.0000 35443.4085 -52799.3262 310.5331 -88242.7347 -52614.4139 309.9609 -12462.3147 -166.9548 456099.9872 -0.0104 0.2142 SMD 3318400 -23.0798 -7.34582 -26.0015 0 0 -125.373 PRESSURE: 3318400 -11616.1 9.93121 96.7742 9.93121 -12157 103.504 114.398 96.2078 -13139 GPRESSURE: 3318400 380.882 -90.9125 -111.613 43.4269 240.289 -209.42 65.1933 -142.522 -1021.98 PRESSAVG: 3318400 607.994 30.2573 85.116 30.2573 551.082 15.3741 100.069 7.71779 -1205.23 GPRESSAVG: 3318400 597.647 48.7037 81.7944 32.8438 549.32 10.3204 105.428 0.377968 -1206.48 ENERGY: 3318400 6368.7185 12349.4293 5009.1129 265.0790 -113081.7966 1143.3269 4.9776 0.0000 35100.0302 -52841.1221 307.5246 -87941.1523 -52653.1257 309.7365 -12304.0244 -133.6040 457324.2594 -15.3855 -19.8381 SMD 3318500 -23.3836 -7.69319 -25.8572 0 0 -135.471 PRESSURE: 3318500 -11032.8 50.6677 81.2636 50.6677 -12044 153.655 97.7997 145.268 -13666 GPRESSURE: 3318500 902.397 -24.536 157.498 27.9243 268.862 91.927 118.016 69.0625 -1561.63 PRESSAVG: 3318500 720.069 26.8892 -8.1468 26.8892 514.359 -68.1798 6.46579 -73.5455 -1195.62 GPRESSAVG: 3318500 723.202 24.5339 -2.62936 37.7612 518.725 -56.6664 1.40487 -69.4663 -1197.3 ENERGY: 3318500 6361.6941 12373.9240 4992.8557 243.0688 -113470.6848 1186.3267 3.6478 0.0000 35588.9753 -52720.1923 311.8085 -88309.1676 -52525.4257 310.7312 -12247.5804 -130.1246 455346.1625 12.9349 14.8771 SMD 3318600 -23.6256 -7.51566 -26.0154 0 0 -124.547 PRESSURE: 3318600 -11419.8 275.8 -25.5832 275.8 -11589.8 187.947 -1.69285 177.455 -13481.1 GPRESSURE: 3318600 577.92 67.4996 -36.9091 -17.8668 329.357 91.469 -16.3262 -75.5344 -1585.83 PRESSAVG: 3318600 731.928 40.8681 -17.8445 40.8681 407.947 8.04169 3.17424 -3.93776 -1212.95 GPRESSAVG: 3318600 732.919 42.2514 -9.50547 31.2815 411.926 -2.41906 5.46683 2.02777 -1217.28 ENERGY: 3318600 6467.5718 12330.2220 4989.2813 265.0381 -113384.6475 1295.8526 2.4827 0.0000 35240.2168 -52793.9822 308.7529 -88034.1991 -52609.9840 310.3694 -12163.5708 -226.1851 455552.3559 -24.3582 -24.1441 SMD 3318700 -23.5692 -7.78621 -26.5621 0 0 -86.631 PRESSURE: 3318700 -11631.2 423.877 108.522 423.877 -11300.6 -93.917 147.92 -109.144 -13273.7 GPRESSURE: 3318700 654.182 200.745 26.9066 143.878 662.456 -35.6181 205.324 -224.901 -952.867 PRESSAVG: 3318700 682.338 -29.4817 -91.8244 -29.4817 514.348 -4.09523 -59.045 -14.3899 -1163.39 GPRESSAVG: 3318700 688.987 -27.4643 -96.6426 -27.8183 518.586 3.57586 -61.2286 -13.4297 -1152.63 ENERGY: 3318700 6393.1784 12278.5235 5045.6261 245.9994 -113582.7542 1446.2869 3.1811 0.0000 35325.9979 -52843.9610 309.5044 -88169.9588 -52663.9643 310.3968 -12068.4770 121.2569 456795.2851 11.0978 18.3148 SMD 3318800 -23.403 -7.58317 -26.2727 0 0 -106.812 PRESSURE: 3318800 -11728.1 -153.398 -197.856 -153.398 -11788.9 10.315 -163.148 -0.536249 -13790.7 GPRESSURE: 3318800 658.931 -205.429 -142.902 -176.953 626.948 -36.4743 -17.8712 159.063 -1250.18 PRESSAVG: 3318800 659.948 -41.8231 4.60325 -41.8231 569.507 16.9229 46.5747 5.99838 -1323.87 GPRESSAVG: 3318800 660 -44.5471 13.0514 -36.3175 571.471 12.9261 42.734 -1.0727 -1323.45 ENERGY: 3318800 6408.8266 12377.9353 5049.2079 268.5038 -113874.4146 1490.3215 2.1664 0.0000 35399.9921 -52877.4610 310.1527 -88277.4531 -52692.0069 310.4451 -12435.9079 11.8994 457536.3655 -31.4721 -30.6595 SMD 3318900 -23.5521 -7.71601 -26.4427 0 0 -95.0666 PRESSURE: 3318900 -11688.1 208.241 -540.468 208.241 -11859.7 69.1325 -516.189 50.9348 -13488.1 GPRESSURE: 3318900 755.081 205.274 -407.235 28.5006 801.237 174.1 -235.479 68.852 -1085.23 PRESSAVG: 3318900 642.926 43.3771 -148.232 43.3771 475.697 78.7058 -117.694 60.7892 -1110.44 GPRESSAVG: 3318900 637.691 50.2442 -161.275 42.9211 471.698 77.7604 -109.998 58.1835 -1118.71 ENERGY: 3318900 6445.4705 12347.5776 5055.1906 241.5477 -113660.8122 1400.2602 1.5746 0.0000 35362.5781 -52806.6129 309.8249 -88169.1909 -52618.8738 310.3747 -12345.3049 157.0300 456273.1156 2.7277 -3.1071 SMD 3319000 -23.4528 -8.00131 -26.3705 0 0 -100.153 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3319000 -11269.4 29.0131 -132.481 29.0131 -11997.1 3.10033 -105.057 -25.6089 -13811.2 GPRESSURE: 3319000 686.108 77.2595 33.3868 -219.111 400.494 -46.5458 18.2845 114.175 -1516.88 PRESSAVG: 3319000 769.755 12.8055 -154.607 12.8055 503.11 -7.30253 -129.979 -32.07 -1244.04 GPRESSAVG: 3319000 754.631 3.0843 -155.934 21.9986 500.395 -5.06972 -124.656 -32.4403 -1237.38 TIMING: 3319000 CPU: 77231.6, 0.0232533/step Wall: 77231.6, 0.0232533/step, 17.3172 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3319000 6419.1868 12393.0393 5003.1419 245.7623 -113349.0140 1259.3512 2.9506 0.0000 35178.5031 -52847.0788 308.2122 -88025.5820 -52660.8070 310.5902 -12359.2275 -143.4261 455986.6790 9.6078 5.8830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3319000 WRITING COORDINATES TO DCD FILE AT STEP 3319000 WRITING COORDINATES TO RESTART FILE AT STEP 3319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3319000 FINISHED WRITING RESTART VELOCITIES SMD 3319100 -23.7357 -8.08474 -26.8464 0 0 -67.1599 PRESSURE: 3319100 -11705.9 -88.5511 0.27908 -88.5511 -11529 -4.53172 24.5713 -31.8701 -13242.5 GPRESSURE: 3319100 289.018 50.833 312.139 -0.0357439 660.773 -97.1905 92.9654 -28.0359 -1279.54 PRESSAVG: 3319100 617.274 14.9685 -69.7287 14.9685 567.313 118.361 -43.1706 92.1473 -1182.36 GPRESSAVG: 3319100 622.568 23.7559 -69.7836 4.39657 562.719 114.948 -50.0941 98.6481 -1194.09 ENERGY: 3319100 6363.2728 12245.6154 5000.7201 241.5336 -113327.7220 1229.7038 3.7110 0.0000 35373.5024 -52869.6630 309.9206 -88243.1654 -52680.5470 310.0290 -12159.1398 -109.9153 456071.8756 0.7409 -2.9357 SMD 3319200 -23.6623 -7.96979 -26.946 0 0 -60.3087 PRESSURE: 3319200 -10605.4 208.516 -85.2245 208.516 -11375.7 186.67 -45.8349 177.44 -12402.1 GPRESSURE: 3319200 1336.5 195.426 54.9164 88.7043 896.635 129.378 106.172 187.367 -447.437 PRESSAVG: 3319200 675.521 127.134 -19.6975 127.134 494.292 99.7738 9.73525 83.8081 -1146.33 GPRESSAVG: 3319200 687.744 127.619 -12.3326 131.466 501.233 97.8387 10.3186 79.438 -1146.68 ENERGY: 3319200 6483.0331 12266.0235 4964.6629 259.1709 -113479.3313 1433.6482 3.9556 0.0000 35205.6238 -52863.2132 308.4498 -88068.8370 -52681.5981 309.4534 -11461.0527 595.2327 455527.0574 7.8288 14.1007 SMD 3319300 -24.004 -8.37677 -26.9004 0 0 -63.5485 PRESSURE: 3319300 -10785.9 145.819 147.094 145.819 -11690.7 -44.0481 179.855 -49.3566 -12951.9 GPRESSURE: 3319300 1095.16 177.396 141.393 175.312 460.855 55.2194 280.915 168.236 -958.916 PRESSAVG: 3319300 743.215 125.945 15.5342 125.945 354.16 38.4197 51.9198 31.1076 -1132.81 GPRESSAVG: 3319300 737.023 116.404 5.8727 129.461 354.447 34.1333 55.8338 41.1454 -1117.02 ENERGY: 3319300 6409.4629 12258.5375 5006.6491 237.1218 -113744.4453 1465.4424 3.1380 0.0000 35540.2702 -52823.8234 311.3817 -88364.0936 -52638.5954 309.6195 -11809.5188 199.0314 456462.4944 -11.8107 -8.5164 SMD 3319400 -24.0875 -8.34996 -26.6816 0 0 -78.8153 PRESSURE: 3319400 -11274.9 232.612 295.306 232.612 -12185.9 461.542 336.57 448.289 -13713.1 GPRESSURE: 3319400 627.874 266.459 -37.2334 188.508 428.351 396.515 42.1948 297.213 -1552.5 PRESSAVG: 3319400 671.625 36.6605 -22.2684 36.6605 387.723 136.716 10.4716 127.349 -1105.19 GPRESSAVG: 3319400 678.721 41.915 -20.3236 34.2626 388.054 147.688 12.0551 123.017 -1108.35 ENERGY: 3319400 6515.5780 12416.9092 5065.2939 233.2104 -113612.0760 1278.6517 3.6564 0.0000 35278.8602 -52819.9162 309.0914 -88098.7763 -52637.4885 310.2488 -12391.3037 -165.4253 456632.6272 -15.2800 -13.8581 SMD 3319500 -24.3899 -8.45501 -26.6916 0 0 -78.1896 PRESSURE: 3319500 -11756.3 -266.343 151.885 -266.343 -12209.6 234.833 189.208 222.679 -13453 GPRESSURE: 3319500 340.844 9.40274 96.5313 -5.65266 345.419 45.0972 114.115 170.825 -1139.76 PRESSAVG: 3319500 802.115 -3.65944 156.158 -3.65944 449.943 200.537 198.427 189.052 -1098.97 GPRESSAVG: 3319500 802.073 -4.72747 154.611 0.727837 453.046 190.326 192.417 187.441 -1099.25 ENERGY: 3319500 6451.3354 12238.4571 5051.2065 250.6254 -113396.7477 1176.6329 2.6801 0.0000 35558.4195 -52667.3907 311.5408 -88225.8102 -52480.0884 310.1680 -12472.9810 -151.1656 457241.3774 51.0306 51.9560 SMD 3319600 -24.6299 -8.4595 -26.8603 0 0 -66.5403 PRESSURE: 3319600 -11809.2 211.981 -199.613 211.981 -12251.5 167.207 -163.617 151.951 -13337.7 GPRESSURE: 3319600 326.211 225.408 -52.4329 360.416 -17.8595 103.632 22.2058 -55.2295 -1297.3 PRESSAVG: 3319600 661.214 44.7394 -15.8061 44.7394 337.205 -3.40772 20.6035 -15.6629 -1135.36 GPRESSAVG: 3319600 655.872 46.3708 -13.0076 35.5335 332.426 11.9935 27.0155 -25.9265 -1135.95 ENERGY: 3319600 6415.8452 12242.7771 5113.8702 268.2823 -113325.9340 1237.5573 3.4938 0.0000 35288.9912 -52755.1169 309.1802 -88044.1081 -52569.2874 310.0882 -12466.1620 -329.6496 456456.3076 -45.6484 -49.2187 SMD 3319700 -24.5705 -8.58863 -26.846 0 0 -67.6025 PRESSURE: 3319700 -11527.7 -24.3172 209.889 -24.3172 -11456.7 -218.771 239.934 -239.269 -13382 GPRESSURE: 3319700 925.387 44.4956 264.497 -60.5684 408.04 -169.376 124.122 -45.8852 -1125.78 PRESSAVG: 3319700 713.999 -15.4386 81.1715 -15.4386 434.637 109.054 111.49 90.9616 -1070.58 GPRESSAVG: 3319700 714.085 -17.3 91.3675 -14.0331 435.401 102.848 97.774 97.4828 -1072.16 ENERGY: 3319700 6395.1061 12151.9553 5055.1277 246.7931 -113240.8157 1101.6791 3.1923 0.0000 35447.4661 -52839.4960 310.5687 -88286.9622 -52648.6484 309.7495 -12122.1228 69.2168 456773.8177 26.0176 25.7740 SMD 3319800 -24.219 -8.03169 -26.6094 0 0 -84.112 PRESSURE: 3319800 -11843.6 85.1191 145.724 85.1191 -11824.7 123.934 169.641 110.13 -13192.2 GPRESSURE: 3319800 313.916 101.66 30.8352 192.031 -104.586 23.5368 -37.5665 147.661 -1247.54 PRESSAVG: 3319800 760.12 37.1236 8.44346 37.1236 449.491 -24.9721 31.766 -41.9724 -1133.17 GPRESSAVG: 3319800 756.985 48.3999 -8.33532 34.9418 444.965 -31.4465 38.0697 -40.4204 -1136.47 ENERGY: 3319800 6368.9177 12189.0705 5047.1828 237.0296 -113434.4082 1273.2073 2.2514 0.0000 35533.8228 -52782.9260 311.3253 -88316.7488 -52592.4830 310.3357 -12286.8419 -346.0710 456081.6993 25.4796 21.8275 SMD 3319900 -24.029 -7.85358 -26.7012 0 0 -77.8042 PRESSURE: 3319900 -10885.4 183.114 293.042 183.114 -11341.9 -453.213 325.424 -469.832 -12716.3 GPRESSURE: 3319900 1059.23 25.1304 18.1146 117.953 607.562 -500.023 319.018 -397.241 -818.67 PRESSAVG: 3319900 780.276 48.8082 -66.413 48.8082 381.611 36.8766 -38.028 19.552 -1142.33 GPRESSAVG: 3319900 779.353 52.0871 -72.0509 55.1437 389.614 39.599 -34.9803 23.7708 -1143.15 ENERGY: 3319900 6358.3511 12201.7464 5039.6697 244.2914 -113233.4602 1322.5940 2.7655 0.0000 35316.7382 -52747.3039 309.4233 -88064.0421 -52558.7110 309.7021 -11647.8542 282.7066 456020.5696 6.5202 8.6046 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3320000 -24.2362 -8.30398 -26.7545 0 0 -74.1722 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3320000 -11305.2 292.167 282.719 292.167 -11321.8 -663.365 312.823 -684.735 -13124.7 GPRESSURE: 3320000 646.349 4.96339 189.086 -182.054 449.134 -341.444 250.794 -189.32 -1216.75 PRESSAVG: 3320000 658.069 81.7675 64.2074 81.7675 437.082 -36.2745 96.1629 -52.5702 -1088.97 GPRESSAVG: 3320000 661.388 61.4242 76.909 79.1209 442.029 -33.8925 98.6463 -61.1588 -1094.24 TIMING: 3320000 CPU: 77255, 0.0233329/step Wall: 77255, 0.0233329/step, 17.3701 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320000 6489.5888 12245.5460 5035.1309 249.6486 -113045.1968 1117.6581 2.3864 0.0000 35156.9049 -52748.3331 308.0229 -87905.2380 -52568.7690 310.0620 -11917.2424 -40.4215 457142.8082 2.0611 3.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3320000 WRITING COORDINATES TO DCD FILE AT STEP 3320000 WRITING COORDINATES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART VELOCITIES SMD 3320100 -24.3235 -8.34562 -26.9479 0 0 -60.7994 PRESSURE: 3320100 -11251.6 -319.727 29.3123 -319.727 -11931.4 -247.312 56.0348 -264.531 -13251.5 GPRESSURE: 3320100 696.887 -233.62 21.1264 -246.789 252.339 -67.1323 226.76 -142.271 -1124.92 PRESSAVG: 3320100 791.679 10.9121 -34.8279 10.9121 433.845 -41.0843 -4.40971 -61.9535 -1249.83 GPRESSAVG: 3320100 790.028 15.5782 -29.6586 9.2817 429.087 -42.6116 4.43904 -51.5163 -1239.01 ENERGY: 3320100 6466.0605 12350.1500 5031.3464 249.5135 -113272.5754 1258.3361 2.4794 0.0000 35094.0663 -52820.6233 307.4724 -87914.6896 -52640.7035 308.9674 -12144.8222 -58.5644 456263.8277 -8.1026 -6.6324 SMD 3320200 -24.2268 -8.3329 -26.8633 0 0 -66.7452 PRESSURE: 3320200 -11041.1 -68.3855 -148.082 -68.3855 -11969.4 -183.123 -131.488 -199.377 -13136.3 GPRESSURE: 3320200 1087.65 -194.206 -152.385 72.9287 634.389 31.2783 -28.6949 52.8056 -723.984 PRESSAVG: 3320200 731.603 5.88898 15.8364 5.88898 350.413 -9.47138 36.5588 -28.5806 -1079.28 GPRESSAVG: 3320200 739.724 14.2296 12.827 2.13899 355.915 -7.66495 28.8138 -33.9309 -1074.05 ENERGY: 3320200 6302.7234 12320.9486 4999.8257 241.0473 -113388.3338 1286.4319 2.1437 0.0000 35317.2582 -52917.9550 309.4279 -88235.2132 -52725.7343 309.2348 -12048.9417 332.6862 456097.9244 0.9133 7.1967 LDB: ============= START OF LOAD BALANCING ============== 77304 LDB: ============== END OF LOAD BALANCING =============== 77304 SMD 3320300 -24.1814 -8.3288 -26.8032 0 0 -70.994 PRESSURE: 3320300 -11865.7 213.872 81.5103 213.872 -12631.2 -36.7375 108.246 -48.7654 -13364.4 GPRESSURE: 3320300 470.264 182.23 184.652 167.592 -33.5085 -39.8734 -100.513 -7.73393 -1002.34 PRESSAVG: 3320300 776.589 -24.3516 60.7613 -24.3516 362.788 60.6353 85.7764 45.9991 -1148.86 GPRESSAVG: 3320300 775.264 -24.0025 58.2207 -23.6239 358.597 60.9798 87.2952 50.6855 -1156.92 ENERGY: 3320300 6398.4112 12317.3989 5062.8018 240.6262 -113569.8295 1314.7758 3.3802 0.0000 35277.2155 -52955.2200 309.0770 -88232.4354 -52764.1115 309.8682 -12620.4279 -188.5279 457220.2167 -3.1628 -7.6856 LDB: ============= START OF LOAD BALANCING ============== 77306.4 LDB: TIME 77306.4 LOAD: AVG 1.54121 MAX 1.57771 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25787 LDB: TIME 77306.4 LOAD: AVG 1.54121 MAX 1.57771 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25787 LDB: ============== END OF LOAD BALANCING =============== 77306.4 SMD 3320400 -24.1401 -8.18607 -26.7845 0 0 -72.3654 PRESSURE: 3320400 -11736.3 -239.571 5.56442 -239.571 -12168.5 -94.7845 25.193 -106.799 -13650.2 GPRESSURE: 3320400 239.565 -16.2519 -110.886 -105.352 235.722 -81.0206 -36.6561 -205.871 -1316.03 PRESSAVG: 3320400 699.063 46.4858 75.4501 46.4858 318.579 20.8704 94.2164 12.9113 -982.801 GPRESSAVG: 3320400 691.159 40.7912 66.8422 45.0498 312.248 21.5071 88.3121 2.06602 -983.982 ENERGY: 3320400 6407.8020 12177.5702 5031.4574 259.1390 -113493.3875 1265.3562 2.6329 0.0000 35367.3065 -52982.1232 309.8663 -88349.4298 -52797.0312 309.6649 -12518.3372 -280.2464 457559.5419 11.6135 6.4750 SMD 3320500 -23.8376 -8.01943 -26.2485 0 0 -109.673 PRESSURE: 3320500 -11422.9 -40.478 -160.1 -40.478 -11999.8 -75.3454 -146.791 -76.8949 -12975.3 GPRESSURE: 3320500 643.489 99.4552 -100.031 130.185 409.203 -75.9774 -55.971 15.5985 -1069.45 PRESSAVG: 3320500 767.258 77.6998 6.19708 77.6998 395.202 68.0586 18.8538 60.5051 -1184.33 GPRESSAVG: 3320500 778.023 80.0958 17.3238 91.6871 392.391 61.8786 26.4766 65.6633 -1186.25 ENERGY: 3320500 6421.5746 12226.9666 4998.5567 255.7112 -113718.5584 1413.7225 2.1393 0.0000 35387.0298 -53012.8577 310.0391 -88399.8875 -52824.7009 309.4573 -12132.6898 -5.5851 456406.2985 -7.2899 -5.2779 SMD 3320600 -23.8624 -7.78778 -26.2006 0 0 -113.068 PRESSURE: 3320600 -10984.6 -61.0706 -189.155 -61.0706 -11105.8 140.094 -155.523 145.343 -13348.3 GPRESSURE: 3320600 1004.93 -115.804 -63.1694 -70.7794 804.51 84.754 32.9216 282.045 -1462.89 PRESSAVG: 3320600 779.105 -42.3483 -8.79565 -42.3483 366.676 -0.488279 12.3627 2.83517 -1156.14 GPRESSAVG: 3320600 767.68 -46.0594 -4.86081 -55.2002 364.187 3.40864 13.9598 9.64815 -1148.87 ENERGY: 3320600 6417.7820 12300.6787 5070.5490 256.9563 -113553.4227 1428.5503 2.9127 0.0000 35118.7707 -52957.2230 307.6888 -88075.9938 -52772.6010 309.0439 -11812.8796 115.5168 457492.9246 -3.4543 -5.6678 SMD 3320700 -24.1671 -8.01745 -26.2268 0 0 -111.322 PRESSURE: 3320700 -11490.5 -277.001 -144.757 -277.001 -11914.3 37.8426 -107.733 34.9828 -13307.8 GPRESSURE: 3320700 419.938 -88.197 22.2439 -111.121 402.099 43.7464 91.2844 104.175 -1269.89 PRESSAVG: 3320700 707.9 -0.209655 31.9579 -0.209655 461.742 138.282 68.743 140.262 -1076.93 GPRESSAVG: 3320700 710.219 -0.795593 35.6072 10.1993 468.405 133.022 67.9531 134.092 -1083.31 ENERGY: 3320700 6466.3783 12215.2402 5063.2658 248.1813 -113565.6683 1183.2482 2.7395 0.0000 35381.4613 -53005.1537 309.9904 -88386.6150 -52814.0402 309.3495 -12237.5246 -149.2849 456811.7544 30.9025 31.7710 SMD 3320800 -24.2457 -7.77752 -26.0376 0 0 -124.535 PRESSURE: 3320800 -11798.3 -382.215 23.4334 -382.215 -12034 -5.84705 57.7547 -11.9493 -13396 GPRESSURE: 3320800 624.705 -285.921 -42.0156 -343.19 472.294 215.621 134.435 112.731 -1172.56 PRESSAVG: 3320800 597.085 -160.742 75.5428 -160.742 510.982 55.5864 110.854 54.3364 -1140.87 GPRESSAVG: 3320800 596.969 -158.065 59.0489 -159.931 517.166 59.3996 110.222 60.7274 -1131.57 ENERGY: 3320800 6456.0388 12198.5716 5032.7244 245.4571 -113667.4517 1343.7139 1.5625 0.0000 35309.4466 -53079.9368 309.3594 -88389.3834 -52891.0017 309.0103 -12409.4309 -25.1855 454263.8165 -10.9347 -5.8115 SMD 3320900 -24.5966 -7.78508 -26.354 0 0 -102.618 PRESSURE: 3320900 -11615.9 205.485 -173.925 205.485 -11674 179.908 -138.634 175.043 -12990.6 GPRESSURE: 3320900 518.694 299.922 -55.0089 216.173 708.17 217.124 -101.024 126.134 -781.119 PRESSAVG: 3320900 470.226 -4.25903 62.6367 -4.25903 612.042 30.6395 96.4385 22.6627 -1037.02 GPRESSAVG: 3320900 480.754 -11.66 69.5794 -3.28398 601.731 23.3961 90.254 19.7987 -1039.6 ENERGY: 3320900 6261.1121 12226.2427 5049.5526 265.9519 -113398.8181 1142.3041 2.1395 0.0000 35447.6265 -53003.8888 310.5701 -88451.5153 -52807.3393 309.4569 -12093.5266 148.5817 455255.6586 15.0819 14.2958 SMD 3321000 -24.6932 -7.91736 -26.7312 0 0 -76.4813 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3321000 -11894.7 193.7 -142.803 193.7 -11953.4 148.814 -104.474 142.034 -13633.6 GPRESSURE: 3321000 296.127 239.766 -64.2452 294.24 172.846 192.916 -100.486 158.909 -1440.82 PRESSAVG: 3321000 538.271 10.346 -34.4595 10.346 507.038 53.0548 -0.442346 49.8349 -1021.69 GPRESSAVG: 3321000 532.74 23.3053 -31.704 0.543647 505.948 65.2436 4.19454 36.2297 -1029.26 TIMING: 3321000 CPU: 77278.3, 0.0233604/step Wall: 77278.3, 0.0233604/step, 17.3841 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3321000 6350.8788 12244.1318 5017.0760 249.2826 -113034.2171 903.9921 2.5176 0.0000 35265.1121 -53001.2261 308.9710 -88266.3381 -52810.6816 309.3894 -12493.8886 -323.9503 456173.9281 7.8728 3.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3321000 WRITING COORDINATES TO DCD FILE AT STEP 3321000 WRITING COORDINATES TO RESTART FILE AT STEP 3321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3321000 FINISHED WRITING RESTART VELOCITIES SMD 3321100 -24.8578 -7.6422 -26.6586 0 0 -81.5948 PRESSURE: 3321100 -11167.3 -548.242 20.1763 -548.242 -11650.6 93.0465 53.1963 86.5504 -13324.2 GPRESSURE: 3321100 711.098 -225.667 0.919163 -295.988 319.023 173.396 -148.839 64.1172 -915.39 PRESSAVG: 3321100 525.665 50.4282 81.0366 50.4282 566.45 -13.1826 119.203 -19.7492 -1108.38 GPRESSAVG: 3321100 522.476 36.5625 72.4788 59.1547 558.635 -13.9628 121.257 -8.77714 -1098.57 ENERGY: 3321100 6342.0556 12268.3586 5082.2889 251.9942 -113355.4252 1284.4426 2.3085 0.0000 35170.3762 -52953.6004 308.1410 -88123.9767 -52761.0090 308.6478 -12047.3578 38.2436 455558.6997 -5.4203 -5.8184 SMD 3321200 -24.6814 -8.08035 -26.9139 0 0 -63.9286 PRESSURE: 3321200 -11714.3 -60.6374 -142.286 -60.6374 -11491.2 181.712 -119.67 173.209 -12978.3 GPRESSURE: 3321200 306.597 168.391 -189.479 39.9053 337.764 170.699 -276.699 208.389 -1097.95 PRESSAVG: 3321200 586.107 -7.87636 -69.6307 -7.87636 519.761 -19.5639 -41.6 -27.7526 -1096.31 GPRESSAVG: 3321200 586.715 -3.09965 -63.0818 -13.413 526.052 -19.4176 -40.5853 -20.5622 -1099.89 ENERGY: 3321200 6377.3059 12259.6168 5065.8773 257.3042 -113573.3860 1388.7772 1.3511 0.0000 35254.6560 -52968.4977 308.8794 -88223.1537 -52783.8375 309.8364 -12061.2738 -151.1973 455676.3394 3.1869 4.2922 SMD 3321300 -24.3895 -7.72237 -26.5395 0 0 -90.0105 PRESSURE: 3321300 -11106.5 -331.619 -217.722 -331.619 -11768.4 -78.7802 -209.154 -88.1755 -13003.8 GPRESSURE: 3321300 823.541 -182.939 -345.358 -207.432 312.004 -109.581 -119.271 45.145 -1029.42 PRESSAVG: 3321300 563.997 -65.2108 -46.18 -65.2108 459.599 -7.67871 -30.3387 -14.0829 -1132.6 GPRESSAVG: 3321300 568.428 -67.7051 -37.9483 -69.942 463.541 -2.66931 -34.5238 -30.9424 -1136.03 ENERGY: 3321300 6359.8229 12289.1637 5067.5917 243.0685 -113382.9978 1257.0810 0.8105 0.0000 35080.5383 -53084.9212 307.3539 -88165.4595 -52900.0928 309.1544 -11959.5730 35.3746 455938.8769 -36.3360 -34.6887 SMD 3321400 -23.9518 -8.13236 -26.738 0 0 -76.2901 PRESSURE: 3321400 -11428.4 -34.4573 -96.9724 -34.4573 -11451.7 -62.6264 -79.3785 -79.0415 -13126.2 GPRESSURE: 3321400 710.766 -52.0958 -265.254 4.86363 854.406 177.52 -61.526 -29.0962 -905.081 PRESSAVG: 3321400 698.377 -26.7604 -1.88018 -26.7604 478.619 -4.03963 11.4662 -17.3286 -1139.29 GPRESSAVG: 3321400 695.647 -30.6402 -10.1374 -33.0332 479.938 -8.29977 9.88505 -1.2157 -1135.45 ENERGY: 3321400 6345.6560 12392.6619 5029.8240 253.0448 -113521.2532 1302.5943 0.8519 0.0000 35036.2403 -53160.3800 306.9657 -88196.6203 -52972.2539 308.4608 -12002.1278 220.0303 454911.6157 12.5675 13.3776 SMD 3321500 -24.3991 -8.4541 -26.7937 0 0 -72.4882 PRESSURE: 3321500 -11636.1 -50.3981 -145.927 -50.3981 -12299.2 -177.997 -120.36 -186.029 -13825.2 GPRESSURE: 3321500 602.127 -125.662 127.997 -163.989 275.069 15.4398 73.7755 -146.798 -1450.12 PRESSAVG: 3321500 654.496 -32.5252 -31.1163 -32.5252 530.868 -119.774 -9.05275 -132.295 -1253.53 GPRESSAVG: 3321500 656.637 -20.3699 -27.4806 -26.8324 530.964 -119.303 -0.984003 -140.033 -1246.06 ENERGY: 3321500 6357.3614 12303.7646 5121.3310 278.2631 -113717.5116 1446.6184 1.3471 0.0000 35139.0190 -53069.8069 307.8662 -88208.8259 -52881.2773 309.6144 -12586.8179 -190.9742 456009.2074 -22.7222 -19.4866 SMD 3321600 -24.0965 -8.49278 -27.1052 0 0 -50.9124 PRESSURE: 3321600 -11951.7 251.684 -176.76 251.684 -12142.6 -212.965 -148.273 -225.616 -13767.2 GPRESSURE: 3321600 399.752 -53.143 -117.325 65.5434 375.106 -119.835 -195.865 0.00952009 -1380.91 PRESSAVG: 3321600 679.223 -15.7683 -69.4345 -15.7683 494.239 28.6789 -40.2961 18.4722 -1130.9 GPRESSAVG: 3321600 682.839 -14.7148 -67.4097 -23.7137 492.934 27.6737 -44.4324 21.9808 -1132.68 ENERGY: 3321600 6398.3677 12131.5547 5071.2453 255.7238 -113543.0978 1345.9982 1.6861 0.0000 35345.4091 -52993.1130 309.6745 -88338.5220 -52803.2094 309.2763 -12620.5099 -202.0185 456429.2290 14.1870 14.3631 SMD 3321700 -23.9191 -8.12942 -26.807 0 0 -71.7018 PRESSURE: 3321700 -11358.4 88.0874 -7.28208 88.0874 -11862.3 131.599 22.3268 124.885 -13582.8 GPRESSURE: 3321700 767.252 229.66 -167.731 -79.1136 785.292 51.7013 127.144 302.372 -1217.44 PRESSAVG: 3321700 716.633 -10.3347 -83.1628 -10.3347 596.308 -17.9858 -55.9665 -28.8957 -1282.75 GPRESSAVG: 3321700 708.532 -19.0096 -96.1465 6.85521 597.808 -30.0759 -61.5565 -33.8266 -1290.82 ENERGY: 3321700 6316.1403 12363.4384 5025.1642 237.8336 -113694.3446 1474.2478 1.8878 0.0000 35226.8191 -53048.8133 308.6355 -88275.6324 -52864.7571 308.9204 -12267.8295 111.7001 454851.6818 10.0625 5.1726 SMD 3321800 -23.502 -7.94451 -26.7431 0 0 -76.2127 PRESSURE: 3321800 -10953.4 -22.4298 -134.103 -22.4298 -11431.1 -280.258 -111.262 -281.763 -12845.7 GPRESSURE: 3321800 1177.28 65.8339 -11.6991 17.1699 912.008 -142.573 -89.7752 -131.255 -823.685 PRESSAVG: 3321800 677.715 39.1314 -69.3043 39.1314 467.237 36.6686 -46.6495 29.081 -1128.51 GPRESSAVG: 3321800 674.985 49.181 -63.4766 36.4325 459.925 35.1954 -36.9169 36.6952 -1128.82 ENERGY: 3321800 6384.7251 12290.8900 5014.1885 253.9783 -113353.0621 1196.7424 1.1801 0.0000 35164.9705 -53046.3872 308.0936 -88211.3577 -52867.5126 308.7023 -11743.3846 421.8687 455702.4369 5.4799 2.0287 SMD 3321900 -23.2406 -7.91412 -26.5148 0 0 -92.1446 PRESSURE: 3321900 -11705.6 -228.508 207.319 -228.508 -12043.4 209.541 221.936 216.341 -13928.6 GPRESSURE: 3321900 367.771 -66.2665 153.811 -202.679 168.335 92.586 187.184 242.587 -1597.44 PRESSAVG: 3321900 803.623 45.7069 -65.6617 45.7069 522.851 -27.4566 -50.8717 -22.7255 -1185.95 GPRESSAVG: 3321900 805.828 35.1586 -62.444 53.3943 525.193 -21.7184 -56.6466 -24.9989 -1182.47 ENERGY: 3321900 6452.7281 12263.1592 5028.6377 253.9161 -113617.4522 1312.7475 1.1695 0.0000 35176.7439 -53128.3502 308.1968 -88305.0941 -52942.2132 308.5465 -12559.1952 -353.7785 455058.7449 46.8415 49.5182 SMD 3322000 -23.5554 -8.08163 -26.6184 0 0 -85.0179 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3322000 -11205.8 -168.926 237.241 -168.926 -11736.8 -58.8119 261.386 -55.7516 -13439.9 GPRESSURE: 3322000 1001.52 -259.403 215.597 -334.071 496.165 83.3436 16.3727 -179.829 -1375.18 PRESSAVG: 3322000 778.356 -24.8781 -59.2659 -24.8781 443.26 59.5024 -37.3468 63.0038 -1299.67 GPRESSAVG: 3322000 782.479 -16.7053 -58.2444 -34.2037 440.542 56.0741 -44.2788 58.7402 -1295.84 TIMING: 3322000 CPU: 77301.5, 0.0231982/step Wall: 77301.5, 0.0231982/step, 17.2569 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3322000 6350.9430 12225.9366 4977.6731 252.5106 -113405.0921 1205.0640 1.1473 0.0000 35232.0011 -53159.8163 308.6809 -88391.8174 -52978.3517 309.2426 -12127.4985 40.8348 455628.4251 -26.0166 -24.2718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3322000 WRITING COORDINATES TO DCD FILE AT STEP 3322000 WRITING COORDINATES TO RESTART FILE AT STEP 3322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3322000 FINISHED WRITING RESTART VELOCITIES SMD 3322100 -23.38 -7.92486 -26.6647 0 0 -81.8654 PRESSURE: 3322100 -11809.5 275.135 -49.6385 275.135 -11200.5 165.545 -32.0611 161.585 -13590.1 GPRESSURE: 3322100 418.068 124.152 116.043 284.164 893.608 133.324 -71.5462 111.265 -1438.49 PRESSAVG: 3322100 706.035 77.5709 38.8084 77.5709 520.109 -18.4833 56.4333 -17.6108 -1245.65 GPRESSAVG: 3322100 705.819 66.2818 29.7918 77.2771 520.792 -17.1475 58.7499 -23.3197 -1249.39 ENERGY: 3322100 6409.3265 12283.2760 5028.3227 262.3504 -113336.8061 1103.8814 1.0444 0.0000 35136.7867 -53111.8181 307.8467 -88248.6047 -52931.6434 308.9799 -12200.0476 -42.2726 456093.1471 -6.5010 -7.5920 SMD 3322200 -23.425 -8.15693 -26.6413 0 0 -83.5648 PRESSURE: 3322200 -11840.9 -197.123 -479.528 -197.123 -11919.8 421.581 -466.945 429.756 -13586.4 GPRESSURE: 3322200 656.731 -18.7037 -225.718 -152.418 339.954 203.549 -121.744 192.827 -1367.56 PRESSAVG: 3322200 718.059 -15.5442 43.7478 -15.5442 544.45 16.4155 58.3272 20.5055 -1254.24 GPRESSAVG: 3322200 725.637 -8.57441 48.7935 -5.66493 551.136 19.8224 68.2559 23.5116 -1255.87 ENERGY: 3322200 6485.1552 12171.2586 5043.5381 263.9573 -113451.7191 1222.4241 0.6805 0.0000 35202.4241 -53062.2812 308.4217 -88264.7053 -52872.6133 308.7163 -12449.0251 -123.6242 455507.8974 2.7580 6.9679 SMD 3322300 -23.6953 -8.24529 -26.6145 0 0 -85.4954 PRESSURE: 3322300 -11590 -157.424 -127.984 -157.424 -11125.7 351.554 -110.594 367.732 -13164.2 GPRESSURE: 3322300 632.519 223.406 72.6516 137.424 773.128 312.529 -42.8187 148.907 -936.452 PRESSAVG: 3322300 686.997 5.36861 13.9977 5.36861 570.937 79.1026 26.9663 93.0478 -1295.19 GPRESSAVG: 3322300 671.106 6.6724 10.3478 5.97839 570.379 72.5452 19.8905 96.4733 -1289.23 ENERGY: 3322300 6391.5102 12085.2088 5096.0657 246.0582 -113277.4210 1222.2646 1.4603 0.0000 35173.4378 -53061.4156 308.1678 -88234.8533 -52874.4299 308.2919 -11959.9682 156.3985 456699.7472 -12.4186 -15.9157 SMD 3322400 -23.5187 -8.22061 -26.1015 0 0 -121.206 PRESSURE: 3322400 -12089 -113.354 173.263 -113.354 -11854.2 79.3162 184.609 91.1161 -13390.7 GPRESSURE: 3322400 211.253 -24.5832 265.965 16.1639 316.373 -25.0621 -28.5122 23.7595 -1285.55 PRESSAVG: 3322400 634.781 64.043 -1.53544 64.043 584.555 -7.56556 16.3468 6.83754 -1304.6 GPRESSAVG: 3322400 642.517 64.7781 0.542 55.3414 578.593 -0.616536 3.03521 0.841617 -1304.45 ENERGY: 3322400 6428.6821 12186.9757 5012.9203 253.2970 -113461.8947 1198.0581 1.4968 0.0000 35410.2211 -52970.2435 310.2423 -88380.4647 -52787.1390 309.5540 -12444.5990 -252.6425 456463.9690 -28.4201 -27.7812 SMD 3322500 -23.5536 -8.05826 -26.3124 0 0 -106.626 PRESSURE: 3322500 -11532.1 71.0804 -43.506 71.0804 -11382.3 109.086 -41.018 117.32 -13280.2 GPRESSURE: 3322500 720.064 59.2073 -162.85 58.4838 537.379 189.238 -10.6049 197.677 -1243.87 PRESSAVG: 3322500 688.048 -60.4335 31.6105 -60.4335 591.25 19.1189 35.7091 27.5663 -1237.94 GPRESSAVG: 3322500 687.263 -67.9626 32.1711 -56.5847 587.21 26.8072 36.8179 26.993 -1241.08 ENERGY: 3322500 6373.0443 12261.8614 5076.8226 282.4213 -113162.7978 914.9330 1.2095 0.0000 35244.3421 -53008.1634 308.7890 -88252.5055 -52821.7894 309.4550 -12064.8893 4.5239 456343.5211 13.7861 11.1303 SMD 3322600 -23.7593 -8.30313 -26.7864 0 0 -73.7565 PRESSURE: 3322600 -11566.9 162.425 157.315 162.425 -11760.7 195.801 158.276 204.301 -13129.5 GPRESSURE: 3322600 474.44 262.706 113.303 26.0853 330.856 132.159 -48.7901 226.848 -964.655 PRESSAVG: 3322600 637.43 38.4551 40.5387 38.4551 565.371 38.6575 41.0789 50.8434 -1145.68 GPRESSAVG: 3322600 635.986 46.6886 41.2179 29.5449 565.147 34.9508 52.2463 58.3917 -1145.25 ENERGY: 3322600 6353.4945 12256.8836 5081.3916 244.0300 -113359.2997 1153.0567 1.9543 0.0000 35300.2551 -52968.2339 309.2789 -88268.4890 -52784.2357 309.0924 -12152.3910 -53.1196 455458.9519 19.0395 18.6265 SMD 3322700 -23.3384 -8.09205 -26.561 0 0 -89.4856 PRESSURE: 3322700 -11667.3 208.528 -201.396 208.528 -11776 -117.841 -205.479 -102.741 -13463.6 GPRESSURE: 3322700 601.886 160.555 -211.883 134.37 551.663 -107.461 -120.345 -19.4821 -1005.08 PRESSAVG: 3322700 615.133 -7.11159 20.4602 -7.11159 542.324 59.5834 21.6601 73.0458 -1175.98 GPRESSAVG: 3322700 617.697 -19.1772 15.4475 5.1772 546.387 56.5914 27.0427 71.6376 -1172.85 ENERGY: 3322700 6429.0397 12292.9835 5067.1459 240.1318 -113685.8566 1217.0518 1.4006 0.0000 35436.2126 -53001.8908 310.4701 -88438.1034 -52814.0566 309.3462 -12302.2798 49.4884 455758.9254 -6.1760 -2.9221 SMD 3322800 -23.2349 -8.11915 -26.3433 0 0 -104.682 PRESSURE: 3322800 -11943.7 -253.151 -33.2907 -253.151 -11408.4 117.512 -27.3866 130.236 -13705.2 GPRESSURE: 3322800 294.262 -171.821 -71.9354 -37.5737 500.392 212.522 -40.161 225.85 -1309.24 PRESSAVG: 3322800 718.24 -56.529 63.284 -56.529 516.087 31.6306 64.6307 46.6107 -1164.36 GPRESSAVG: 3322800 716.567 -50.7995 62.3732 -56.3553 518.593 32.704 54.4981 33.6714 -1169.4 ENERGY: 3322800 6405.2848 12239.7557 5040.6503 254.9379 -113055.5464 873.6694 1.6223 0.0000 35324.7284 -52914.8976 309.4933 -88239.6260 -52724.6302 308.8990 -12352.4528 -171.5299 456057.0998 23.3225 21.9205 SMD 3322900 -23.209 -8.09629 -26.5525 0 0 -90.2151 PRESSURE: 3322900 -12090.9 59.7019 -148.775 59.7019 -11835.4 -151.744 -145.001 -149.078 -13973.4 GPRESSURE: 3322900 395.243 103.707 51.8312 166.783 346.683 -88.9609 -179.511 -7.81617 -1439.52 PRESSAVG: 3322900 721.188 -14.6868 25.2867 -14.6868 560.636 -5.11251 27.7504 2.67052 -1253.08 GPRESSAVG: 3322900 727.076 -11.4955 37.2898 -17.0845 559.558 0.352887 29.0222 21.6239 -1251.66 ENERGY: 3322900 6494.1483 12204.0341 5060.7561 232.4762 -113661.7312 1294.5215 1.2690 0.0000 35392.4216 -52982.1044 310.0864 -88374.5260 -52796.2907 310.4108 -12633.2560 -232.5317 455477.2777 9.5795 11.6595 SMD 3323000 -23.2528 -8.31551 -26.8311 0 0 -70.9308 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3323000 -11436.5 265.201 122.375 265.201 -11610.3 -11.0873 123.299 -4.97787 -13428.4 GPRESSURE: 3323000 525.532 345.979 146.363 322.277 239.919 14.5745 -56.3396 156.324 -1348.21 PRESSAVG: 3323000 632.707 -88.3541 4.43533 -88.3541 499.393 30.0712 4.34998 33.0273 -1087.17 GPRESSAVG: 3323000 628.705 -92.4986 4.67454 -88.9853 499.259 27.2499 7.31081 30.9445 -1088.05 TIMING: 3323000 CPU: 77324.8, 0.0232778/step Wall: 77324.8, 0.0232778/step, 17.3096 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3323000 6418.4610 12281.3384 5128.1905 227.4584 -112909.6293 870.9605 1.1395 0.0000 35068.9466 -52913.1344 307.2523 -87982.0810 -52727.6590 309.3433 -12158.4016 -194.2519 456979.2740 14.9772 13.3035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3323000 WRITING COORDINATES TO DCD FILE AT STEP 3323000 WRITING COORDINATES TO RESTART FILE AT STEP 3323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3323000 FINISHED WRITING RESTART VELOCITIES SMD 3323100 -23.3405 -8.31926 -26.8895 0 0 -66.9416 PRESSURE: 3323100 -11180.3 334.372 -114.707 334.372 -11698.7 -118.695 -109.02 -124.148 -13338.2 GPRESSURE: 3323100 801.511 257.309 -123.224 277.773 664.567 14.5314 -57.751 135.795 -1126.79 PRESSAVG: 3323100 682.904 -32.8266 30.1731 -32.8266 463.355 -41.3063 32.7794 -39.5161 -1165.4 GPRESSAVG: 3323100 679.314 -28.5305 24.6384 -37.6103 465.218 -41.9882 39.7623 -38.8183 -1161.4 ENERGY: 3323100 6493.8615 12271.4681 5073.0888 231.2134 -113534.2176 1385.1101 0.7619 0.0000 35167.3915 -52911.3222 308.1148 -88078.7137 -52724.7435 308.9917 -12072.3875 113.0963 456140.0598 -6.3792 -5.6224 SMD 3323200 -23.2325 -8.15671 -26.5172 0 0 -92.8762 PRESSURE: 3323200 -11828.1 40.6603 137.221 40.6603 -11967.5 -147.935 139.767 -153.079 -13379.5 GPRESSURE: 3323200 586.663 -119.733 245.432 -28.0484 316.655 82.2145 91.742 79.7521 -1370.71 PRESSAVG: 3323200 597.197 52.1175 118.975 52.1175 541.394 55.3086 127.159 51.3475 -1125.8 GPRESSAVG: 3323200 601.941 55.9344 112.762 51.652 544.741 55.4015 129.47 44.6375 -1137.69 ENERGY: 3323200 6384.3206 12279.2159 5081.5493 235.0119 -113124.9764 1004.3028 1.0841 0.0000 35288.7033 -52850.7885 309.1777 -88139.4918 -52661.9170 309.6574 -12391.6815 -155.7973 456568.1359 4.2644 2.9980 SMD 3323300 -22.4558 -8.1455 -26.1439 0 0 -118.884 PRESSURE: 3323300 -11446.6 -169.709 73.0978 -169.709 -12084.8 -87.0539 86.0943 -79.7101 -13122.1 GPRESSURE: 3323300 818.334 -126.249 144.659 -144.011 268.556 -51.6591 -52.0983 187.283 -933.106 PRESSAVG: 3323300 733.517 27.2429 124.642 27.2429 535.166 -114.561 134.182 -115.725 -1213.06 GPRESSAVG: 3323300 733.443 26.5794 135.673 32.0937 532.024 -112.841 123.153 -108.281 -1201.32 ENERGY: 3323300 6376.3806 12195.0092 5074.0295 238.4237 -113545.5786 1361.3842 1.3095 0.0000 35370.4459 -52928.5961 309.8938 -88299.0419 -52743.5897 309.6155 -12217.8529 51.2614 456703.2934 18.5398 21.3828 SMD 3323400 -22.3183 -8.35978 -26.6067 0 0 -86.8028 PRESSURE: 3323400 -11803.7 13.8874 110.447 13.8874 -12203.6 -406.315 115.655 -396.595 -13521.8 GPRESSURE: 3323400 402.426 -218.282 235.59 -61.0319 290.451 -86.9831 102.134 -64.2248 -1393.67 PRESSAVG: 3323400 624.456 -26.6396 89.9297 -26.6396 464.06 -130.917 100.975 -120.181 -1124.43 GPRESSAVG: 3323400 623.266 -34.9906 93.1173 -20.6384 466.014 -130.238 95.6379 -112.128 -1128.89 ENERGY: 3323400 6351.8669 12241.1932 5068.8149 237.0875 -113212.7432 1132.0150 1.2848 0.0000 35307.2671 -52873.2136 309.3403 -88180.4807 -52685.8842 309.0581 -12509.6960 -233.5986 456630.2961 -11.9723 -13.2015 SMD 3323500 -22.4337 -8.39397 -26.8647 0 0 -68.9419 PRESSURE: 3323500 -11306 -326.125 167.714 -326.125 -11575.8 -117.707 152.671 -111.534 -13634 GPRESSURE: 3323500 654.208 -172.243 226.647 -141.403 674.518 58.8326 255.596 -22.5607 -1097.84 PRESSAVG: 3323500 674.608 -64.9344 184.937 -64.9344 426.507 -66.6494 180.453 -57.3957 -1141.63 GPRESSAVG: 3323500 666.513 -67.6119 179.557 -65.4752 418.821 -69.4075 192.624 -58.5225 -1145.19 ENERGY: 3323500 6389.6226 12118.9347 5058.0590 261.9642 -113595.2188 1460.2538 2.5848 0.0000 35484.1928 -52819.6070 310.8904 -88303.7998 -52630.5052 309.7067 -12171.9240 76.9608 456281.8941 -13.5043 -19.9515 SMD 3323600 -22.5544 -8.13217 -27.2454 0 0 -42.5651 PRESSURE: 3323600 -11085.5 -112.201 13.76 -112.201 -11676.8 -389.92 0.975791 -378.316 -13526.5 GPRESSURE: 3323600 813.808 103.34 55.5342 11.4315 551.939 -41.206 138.842 -244.34 -1219.27 PRESSAVG: 3323600 709.341 32.266 117.181 32.266 390.87 -27.0818 104.122 -16.6297 -1163.28 GPRESSAVG: 3323600 709.253 34.1854 112.991 20.5346 393.99 -27.1166 86.4819 -23.7288 -1156.87 ENERGY: 3323600 6382.6418 12167.8717 5031.9209 256.1838 -113180.9267 1180.9243 3.1195 0.0000 35251.8673 -52906.3974 308.8549 -88158.2647 -52717.5318 309.7633 -12096.2746 48.8268 456680.4120 -21.0236 -17.8749 SMD 3323700 -22.97 -8.64942 -27.4068 0 0 -31.4215 PRESSURE: 3323700 -11586.1 45.3365 227.904 45.3365 -11826.7 -323.641 234.299 -303.129 -13361.5 GPRESSURE: 3323700 535.435 186.439 289.499 232.843 307.238 -261.442 249.158 -187.258 -1475.16 PRESSAVG: 3323700 774.685 -116.634 146.258 -116.634 361.39 21.4158 140.894 35.64 -1102.83 GPRESSAVG: 3323700 781.913 -105.073 151.563 -121.201 366.598 14.5107 147.032 41.4795 -1109.78 ENERGY: 3323700 6413.2654 12135.1057 5030.1469 229.5698 -113650.4282 1489.9807 1.3673 0.0000 35401.2410 -52949.7514 310.1637 -88350.9924 -52764.3219 309.9664 -12258.1190 -210.8294 456207.2982 11.0834 12.9119 SMD 3323800 -22.969 -8.66604 -27.3907 0 0 -32.6044 PRESSURE: 3323800 -11336.5 -28.6465 -89.2797 -28.6465 -11982.8 -94.1572 -77.8741 -75.047 -13004.1 GPRESSURE: 3323800 934.068 30.1328 -46.5192 -135.116 207.648 -33.6076 -160.234 -71.7509 -779.564 PRESSAVG: 3323800 633.313 -54.0717 43.6121 -54.0717 438.077 -98.6792 51.7989 -80.4088 -1177.58 GPRESSAVG: 3323800 631.587 -56.6575 42.6805 -46.6961 439.837 -106.076 51.3161 -95.4975 -1172.9 ENERGY: 3323800 6393.6379 12298.1698 5080.2383 243.8556 -113248.1448 1108.8499 1.1347 0.0000 35199.1848 -52923.0740 308.3934 -88122.2587 -52738.5278 309.0121 -12107.7858 120.7173 456205.8781 -35.3975 -33.8268 SMD 3323900 -23.2929 -8.83495 -27.2215 0 0 -44.4344 PRESSURE: 3323900 -11081.3 67.0426 -350.878 67.0426 -11917.1 -0.623964 -346.933 6.95905 -13234.2 GPRESSURE: 3323900 779.015 -64.1388 -116.504 -86.153 458.042 -0.671913 -12.1578 -170.596 -1203.4 PRESSAVG: 3323900 679.671 -78.16 -4.95408 -78.16 289.111 -51.7291 4.85232 -39.2532 -978.265 GPRESSAVG: 3323900 673.188 -84.3653 -5.97199 -80.7237 287.148 -38.5401 17.6873 -42.8239 -974.917 ENERGY: 3323900 6412.8934 12276.6826 5042.6172 253.8754 -113324.5108 1176.8687 0.9499 0.0000 35223.6268 -52936.9968 308.6075 -88160.6236 -52754.8491 309.3325 -12077.5204 11.2189 456619.0988 -3.1611 -4.8602 SMD 3324000 -23.5068 -8.51356 -27.5109 0 0 -24.3963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3324000 -11257.2 276.226 14.6504 276.226 -11828.1 -120.835 10.3547 -101.443 -13348.9 GPRESSURE: 3324000 479.982 14.7053 40.8959 139.65 293.582 -162.984 168.985 -140.587 -1444.67 PRESSAVG: 3324000 767.347 17.2866 35.0484 17.2866 457.888 -72.2802 29.9457 -59.9212 -1158.26 GPRESSAVG: 3324000 769.985 12.7061 32.2056 18.7496 458.904 -74.1163 25.2761 -45.8348 -1165.48 TIMING: 3324000 CPU: 77348.3, 0.0234511/step Wall: 77348.3, 0.0234511/step, 17.432 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3324000 6456.2667 12232.4384 5090.7073 251.9216 -113429.6244 1288.9307 2.5697 0.0000 35118.7385 -52988.0515 307.6885 -88106.7899 -52808.1453 308.9324 -12144.7608 -223.7020 457041.0860 22.3246 21.1380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3324000 WRITING COORDINATES TO DCD FILE AT STEP 3324000 WRITING COORDINATES TO RESTART FILE AT STEP 3324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3324000 FINISHED WRITING RESTART VELOCITIES SMD 3324100 -23.4085 -8.58926 -27.4495 0 0 -28.7273 PRESSURE: 3324100 -10831.1 -105.441 91.6594 -105.441 -11502.9 -104.573 90.2036 -94.3674 -13184 GPRESSURE: 3324100 1145.29 -144.476 42.219 29.455 708.457 -130.187 60.9978 11.1529 -803.298 PRESSAVG: 3324100 854.609 75.845 -3.92969 75.845 380.206 -44.2071 -2.96728 -28.1008 -1186.36 GPRESSAVG: 3324100 855.679 81.0989 -1.35684 73.254 375.815 -42.4939 -6.90128 -43.6229 -1180.82 ENERGY: 3324100 6299.4868 12354.3085 5092.2345 260.9950 -113864.0579 1686.9796 2.6513 0.0000 35202.6069 -52964.7954 308.4233 -88167.4023 -52778.5479 308.8897 -11839.3229 350.1504 457186.7485 16.1522 16.8907 SMD 3324200 -23.558 -8.4357 -27.1142 0 0 -52.0966 PRESSURE: 3324200 -11489.1 -152.98 -202.411 -152.98 -11300.9 -208.168 -202.594 -195.104 -12981.7 GPRESSURE: 3324200 770.281 -72.1465 -191.192 86.3945 945.907 -122.395 -58.1606 -235.812 -652.489 PRESSAVG: 3324200 672.664 49.0034 40.1506 49.0034 402.231 123.26 37.721 133.791 -1087.83 GPRESSAVG: 3324200 671.925 45.5698 35.9489 45.573 405.572 128.71 49.0713 146.848 -1086.07 ENERGY: 3324200 6402.3459 12190.0447 5076.9992 242.9740 -113646.9091 1522.2039 1.6475 0.0000 35226.0814 -52984.6125 308.6290 -88210.6939 -52804.2333 309.9872 -11923.9034 354.5660 455421.8845 -4.3101 -2.8587 LDB: ============= START OF LOAD BALANCING ============== 77397.3 LDB: ============== END OF LOAD BALANCING =============== 77397.3 SMD 3324300 -23.0871 -8.19529 -26.8177 0 0 -72.7624 PRESSURE: 3324300 -11681.2 -174.532 37.402 -174.532 -11981.4 199.547 51.6402 218.233 -13497.9 GPRESSURE: 3324300 101.493 -96.1316 148.926 -89.0723 55.6306 209.602 173.092 104.649 -1589.37 PRESSAVG: 3324300 809.814 -17.2263 76.5034 -17.2263 390.422 119.95 87.4244 136.956 -1128.22 GPRESSAVG: 3324300 810.203 -11.6197 81.6966 -3.95954 385.17 120.315 78.2716 118.953 -1132.92 ENERGY: 3324300 6361.6155 12374.5553 5020.6944 249.5571 -112972.3650 845.1864 2.2995 0.0000 35147.3635 -52971.0932 307.9393 -88118.4568 -52786.3118 309.4826 -12386.8430 -477.4152 456114.2057 24.0069 20.8159 LDB: ============= START OF LOAD BALANCING ============== 77399.6 LDB: TIME 77399.6 LOAD: AVG 1.54981 MAX 1.6086 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26768 LDB: TIME 77399.6 LOAD: AVG 1.54981 MAX 1.6086 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26768 LDB: ============== END OF LOAD BALANCING =============== 77399.6 SMD 3324400 -22.9024 -8.12213 -26.5617 0 0 -90.6225 PRESSURE: 3324400 -11830.4 234.319 228.19 234.319 -12277.4 199.73 232.969 209.134 -13327.3 GPRESSURE: 3324400 461.747 170.445 147.303 102.946 -144.203 94.2846 176.394 102.497 -1486.09 PRESSAVG: 3324400 667.404 23.3119 73.9703 23.3119 503 128.586 84.0209 143.505 -1272.79 GPRESSAVG: 3324400 673.928 13.8895 77.5766 9.37104 509.11 117.239 80.9815 158.966 -1276.78 ENERGY: 3324400 6349.5077 12289.3839 5095.7860 242.4852 -112876.7768 880.2219 1.8019 0.0000 35035.2372 -52982.3529 306.9570 -88017.5901 -52793.0560 308.7853 -12478.3711 -389.5153 456518.8622 -34.1294 -31.2461 SMD 3324500 -22.9544 -8.38426 -26.7761 0 0 -75.7961 PRESSURE: 3324500 -11164.5 -345.974 134.445 -345.974 -11822.5 -97.854 143.767 -91.387 -12984.2 GPRESSURE: 3324500 1044.82 -230.126 286.104 -90.0868 479.388 110.263 169.712 -97.1171 -940.237 PRESSAVG: 3324500 770.331 55.3038 56.6152 55.3038 478.938 27.4872 62.3472 33.4311 -1201.41 GPRESSAVG: 3324500 771.077 62.9268 62.478 65.6114 474.526 25.0294 69.5566 29.0742 -1196.28 ENERGY: 3324500 6365.9713 12166.7279 5074.4051 253.9739 -113601.0493 1475.7693 1.3646 0.0000 35376.7448 -52886.0924 309.9490 -88262.8372 -52699.7932 309.0950 -11990.4209 194.6568 454823.6173 15.9525 16.4420 SMD 3324600 -22.8564 -8.41638 -26.9217 0 0 -65.7482 PRESSURE: 3324600 -10794.6 214.35 220.003 214.35 -11681.9 120.56 232.804 128.372 -13473.7 GPRESSURE: 3324600 1183.53 114.957 9.8771 19.4776 481.4 17.1212 190.588 167.302 -1257.65 PRESSAVG: 3324600 846.898 132.639 139.431 132.639 425.808 47.579 152.29 52.1828 -1316.4 GPRESSAVG: 3324600 846.055 138.888 129.501 125.547 428.031 48.0425 151.358 50.035 -1323.48 ENERGY: 3324600 6287.9419 12200.4227 5050.6380 248.5769 -113414.9584 1457.7098 1.5434 0.0000 35254.4364 -52913.6893 308.8774 -88168.1257 -52729.3964 309.5221 -11983.3683 135.7583 455525.3098 -14.5657 -16.4642 SMD 3324700 -22.2745 -8.36347 -26.9384 0 0 -64.6557 PRESSURE: 3324700 -11610.1 283.005 -167.766 283.005 -11218.8 -2.15801 -144.422 7.31754 -13703.1 GPRESSURE: 3324700 686.247 52.3888 -194.345 84.2946 706.885 48.8322 -111.148 239.611 -1494.64 PRESSAVG: 3324700 798.007 13.0757 96.9129 13.0757 437.371 34.9328 115.484 44.3542 -1260.69 GPRESSAVG: 3324700 795.204 3.19866 86.3896 24.7187 442.952 44.5189 116.645 31.4444 -1257.11 ENERGY: 3324700 6298.0976 12344.7047 5052.8306 253.0546 -113355.8085 1275.4813 2.2376 0.0000 35156.5328 -52972.8694 308.0197 -88129.4022 -52785.5498 310.2065 -12177.3481 -33.8360 454990.9566 -8.4385 -6.3175 SMD 3324800 -22.053 -8.59378 -26.7784 0 0 -75.8406 PRESSURE: 3324800 -11140.6 25.1196 267.454 25.1196 -11144.1 -27.8522 289.086 -22.1057 -13050 GPRESSURE: 3324800 1069.09 -16.8939 98.6461 61.1043 844.399 143.471 77.1622 19.1748 -884.796 PRESSAVG: 3324800 807.778 38.8862 210.972 38.8862 578.11 -88.4567 234.176 -82.2873 -1338.29 GPRESSAVG: 3324800 808.666 39.8077 214.836 31.1931 579.65 -86.1155 234.166 -70.2604 -1339.31 ENERGY: 3324800 6396.6231 12097.5424 5070.4214 255.2337 -113337.3265 1320.5641 1.7231 0.0000 35276.4066 -52918.8121 309.0699 -88195.2187 -52735.9613 308.8937 -11778.2531 342.8966 455494.7761 15.8649 16.3347 SMD 3324900 -22.5138 -8.66331 -26.6308 0 0 -86.1664 PRESSURE: 3324900 -11324.7 -20.8189 255.906 -20.8189 -11839.2 161.2 277.55 174.736 -13827.7 GPRESSURE: 3324900 840.246 49.9929 56.1458 63.4483 238.622 94.9602 -20.1245 175.637 -1826.03 PRESSAVG: 3324900 780.514 59.3712 92.8494 59.3712 478.182 70.8614 117.888 78.0441 -1256.39 GPRESSAVG: 3324900 777.142 65.4348 100.474 68.2112 478.803 59.1888 115.172 82.1906 -1250.1 ENERGY: 3324900 6371.0907 12247.9053 5041.7934 237.5800 -113433.4066 1367.8637 2.8263 0.0000 35176.8156 -52987.5315 308.1974 -88164.3471 -52811.0075 309.4262 -12330.5305 -249.0545 455997.3986 0.7695 1.9494 SMD 3325000 -22.9976 -8.54515 -26.7763 0 0 -76.1292 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3325000 -11747.3 9.93246 98.4555 9.93246 -11507.9 73.5255 113.758 88.2435 -13192.9 GPRESSURE: 3325000 791.921 -261.097 19.6977 -61.0325 906.924 168.056 24.3194 203.005 -1011.36 PRESSAVG: 3325000 805.232 14.6414 56.0755 14.6414 510.116 64.471 70.5345 78.7091 -1274.34 GPRESSAVG: 3325000 812.623 8.0298 52.4294 13.2727 515.436 70.165 66.336 70.7861 -1272.36 TIMING: 3325000 CPU: 77371.6, 0.0233264/step Wall: 77371.6, 0.0233264/step, 17.3328 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3325000 6342.8964 12152.7639 5140.1143 253.5081 -113571.1682 1402.5061 2.3435 0.0000 35208.6039 -53068.4322 308.4759 -88277.0360 -52878.7610 308.5736 -12149.3929 229.1611 454969.3725 13.6699 18.5672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3325000 WRITING COORDINATES TO DCD FILE AT STEP 3325000 WRITING COORDINATES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART VELOCITIES SMD 3325100 -22.8718 -8.72253 -26.7267 0 0 -79.6431 PRESSURE: 3325100 -11814.5 134.321 -62.6592 134.321 -11855.6 220.02 -42.8023 234.785 -13655.8 GPRESSURE: 3325100 461.522 53.4439 33.8417 89.5283 469.772 141.184 -22.576 220.1 -1575.72 PRESSAVG: 3325100 795.746 68.5132 39.8537 68.5132 542.025 80.0343 59.5404 92.3214 -1370.55 GPRESSAVG: 3325100 789.457 67.0372 44.5881 58.8358 535.806 83.7442 66.9757 98.5154 -1377.26 ENERGY: 3325100 6350.0531 12302.0738 5072.2630 252.6230 -113610.7414 1456.6606 2.4485 0.0000 35074.4744 -53100.1451 307.3007 -88174.6195 -52913.1897 308.4796 -12441.9526 -214.8089 454659.6484 -10.9253 -17.3332 SMD 3325200 -22.8738 -8.49416 -26.4086 0 0 -101.815 PRESSURE: 3325200 -11513.6 267.155 -108.366 267.155 -11642 64.8794 -81.7183 67.7266 -13509.6 GPRESSURE: 3325200 671.017 223.105 -55.8528 296.778 727.034 248.944 -102.725 250.238 -1034.96 PRESSAVG: 3325200 740.405 108.353 76.441 108.353 554.921 139.093 101.231 151.317 -1241.88 GPRESSAVG: 3325200 733.577 107.645 76.48 113.289 560.566 138.614 96.523 152.169 -1237.45 ENERGY: 3325200 6288.9801 12145.1988 5053.1444 241.7409 -113477.3791 1172.7183 2.5384 0.0000 35409.5206 -53163.5377 310.2362 -88573.0583 -52978.3129 308.9645 -12221.7158 121.0296 454851.1752 17.8166 18.8985 SMD 3325300 -23.0671 -8.44739 -26.1285 0 0 -121.342 PRESSURE: 3325300 -11075.3 194.818 -57.5797 194.818 -11631.9 -381.885 -44.1343 -377.794 -13856.1 GPRESSURE: 3325300 899.244 182.282 -49.2735 207.675 615.233 87.7063 8.94415 -124.075 -1291.32 PRESSAVG: 3325300 756.733 138.085 -117.895 138.085 570.521 5.89478 -94.5616 7.74163 -1292.31 GPRESSAVG: 3325300 767.237 143.815 -117.471 131.297 560.41 -2.73178 -86.818 13.8951 -1291.51 ENERGY: 3325300 6368.4891 12159.8345 5031.0577 246.5050 -113949.5624 1524.5449 2.5459 0.0000 35396.7099 -53219.8754 310.1240 -88616.5853 -53031.4860 309.0346 -12187.7798 74.3870 453700.1420 11.6493 12.0446 SMD 3325400 -22.7751 -8.58241 -26.4669 0 0 -97.9013 PRESSURE: 3325400 -12174.6 343.905 -177.438 343.905 -12102.6 199.642 -164.32 210.592 -14198.7 GPRESSURE: 3325400 96.064 62.9731 -232.472 6.62175 101.183 134.126 -101.578 154.675 -1529.79 PRESSAVG: 3325400 710.277 99.1692 -73.5901 99.1692 510.782 -17.0344 -62.1654 -8.56476 -1290.24 GPRESSAVG: 3325400 716.961 100.155 -79.1334 99.0358 513.79 -27.9262 -70.5982 -6.04733 -1294.67 ENERGY: 3325400 6363.2717 12174.8019 4989.4240 261.1150 -113263.2871 1042.2953 2.5897 0.0000 35187.2659 -53242.5236 308.2889 -88429.7895 -53051.9131 309.2362 -12825.3081 -444.1817 454711.7278 -23.0607 -21.3065 SMD 3325500 -22.5808 -8.58293 -26.2756 0 0 -111.264 PRESSURE: 3325500 -11455.2 154.213 -48.6133 154.213 -11537.8 34.4171 -51.7608 43.9065 -13331.4 GPRESSURE: 3325500 1011.1 78.1049 -16.2921 255.65 886.113 -0.141098 -262.861 -77.3281 -833.054 PRESSAVG: 3325500 756.174 90.9843 -52.6947 90.9843 423.745 2.74446 -44.8722 11.7238 -1089.11 GPRESSAVG: 3325500 752.081 84.4332 -46.7318 100.44 425.826 16.1606 -45.1653 -4.0162 -1092.07 ENERGY: 3325500 6322.8434 12289.1387 4985.3113 258.2124 -113853.1282 1375.9468 1.5522 0.0000 35337.7330 -53282.3905 309.6072 -88620.1234 -53089.0344 308.6741 -12108.1098 354.7181 454018.2451 30.2693 28.6112 SMD 3325600 -23.1183 -8.48524 -26.6545 0 0 -85.0074 PRESSURE: 3325600 -11556.1 175.156 -127.279 175.156 -11490.6 -156.723 -128.586 -144.041 -13495.7 GPRESSURE: 3325600 430.694 72.3335 129.711 112.127 323.18 -280.424 -83.8734 -60.7285 -1397.55 PRESSAVG: 3325600 684.959 0.313568 -102.683 0.313568 577.634 4.26465 -105.292 14.9345 -1248.18 GPRESSAVG: 3325600 683.235 11.1769 -109.628 2.83801 566.622 8.93491 -104.356 17.2554 -1247.31 ENERGY: 3325600 6369.8789 12273.8320 5053.4317 241.9475 -113372.1904 1139.9955 1.5033 0.0000 35040.9621 -53250.6393 307.0071 -88291.6014 -53063.7160 308.0127 -12180.8406 -214.5591 454470.1793 4.8040 0.8497 SMD 3325700 -23.1057 -8.36486 -26.8576 0 0 -70.9676 PRESSURE: 3325700 -11426.4 -85.4032 -97.3979 -85.4032 -11412.4 -25.6005 -85.6922 -15.7802 -12741.2 GPRESSURE: 3325700 783.067 -214.106 -100.397 -59.7641 705.274 -61.8535 -165.189 150.045 -718.146 PRESSAVG: 3325700 719.347 88.567 -135.828 88.567 509.914 66.6954 -131.119 79.5182 -1205.94 GPRESSAVG: 3325700 724.068 86.9004 -128.869 87.5513 514.333 48.3743 -132.214 87.2348 -1199.56 ENERGY: 3325700 6281.8810 12221.8374 5056.3351 252.8216 -113604.1876 1428.1111 2.6804 0.0000 35119.6778 -53240.8432 307.6968 -88360.5210 -53049.8913 308.4343 -11860.0267 256.7314 454504.1071 7.7722 12.9465 SMD 3325800 -22.9661 -8.29124 -26.6776 0 0 -83.5422 PRESSURE: 3325800 -11628.1 -19.7024 -192.468 -19.7024 -11573.9 103.557 -189.32 101.286 -13532.7 GPRESSURE: 3325800 661.95 101.438 -100.15 -91.5934 641.397 156.716 -295.965 190.06 -1369.07 PRESSAVG: 3325800 641.935 -4.99658 -96.0288 -4.99658 637.806 68.4713 -86.2614 70.4157 -1292.7 GPRESSAVG: 3325800 638.808 -4.66311 -105.799 -16.4963 642.894 81.5101 -82.8798 70.3787 -1294 ENERGY: 3325800 6347.3808 12247.1113 5063.8695 238.4357 -113667.3860 1443.7075 1.2190 0.0000 35054.5758 -53271.0864 307.1264 -88325.6622 -53083.7998 307.8954 -12244.8905 -21.9063 454978.2842 -4.3192 -4.1007 SMD 3325900 -23.1138 -8.4237 -26.3265 0 0 -108.008 PRESSURE: 3325900 -11448.2 378.673 -131.743 378.673 -11658.2 24.6218 -124.12 21.6078 -13538.8 GPRESSURE: 3325900 755.286 354.344 4.11318 273.998 374.737 -77.1827 -189.853 130.697 -1108.3 PRESSAVG: 3325900 626.431 81.8869 -77.1161 81.8869 683.247 22.0472 -69.5797 18.1486 -1389.14 GPRESSAVG: 3325900 626.421 71.2671 -70.2681 90.0394 679.322 22.1203 -70.2844 18.415 -1382.55 ENERGY: 3325900 6426.9511 12170.3672 5090.1648 268.8358 -113487.4424 1294.2595 1.0981 0.0000 35040.0795 -53195.6865 306.9994 -88235.7660 -53017.9287 308.1137 -12215.0664 7.2416 455084.3706 -26.4892 -25.6008 SMD 3326000 -22.7527 -8.3757 -26.2324 0 0 -114.616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3326000 -11708.2 9.2094 -210.372 9.2094 -11754.7 134.895 -211.056 133.847 -14239.2 GPRESSURE: 3326000 258.385 47.8141 -157.953 47.5288 229.318 -34.1075 -127.878 -112.497 -1745.67 PRESSAVG: 3326000 778.317 65.1784 -50.3804 65.1784 520.123 58.1294 -46.9157 58.5504 -1151.75 GPRESSAVG: 3326000 772.881 64.4274 -54.5482 63.9456 528.784 60.9902 -45.7858 47.8375 -1158.03 TIMING: 3326000 CPU: 77395, 0.0233734/step Wall: 77395, 0.0233734/step, 17.3613 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3326000 6396.6628 12244.1734 5064.3145 237.4931 -113330.0226 1046.8574 0.6610 0.0000 35128.2393 -53211.6211 307.7718 -88339.8604 -53024.0711 308.8949 -12567.3854 -419.3231 455321.0248 48.8969 47.8788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3326000 WRITING COORDINATES TO DCD FILE AT STEP 3326000 WRITING COORDINATES TO RESTART FILE AT STEP 3326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3326000 FINISHED WRITING RESTART VELOCITIES SMD 3326100 -22.8612 -8.41063 -26.3504 0 0 -106.485 PRESSURE: 3326100 -11434.3 402.471 172.577 402.471 -12220.1 6.11715 189.329 6.67236 -13807.5 GPRESSURE: 3326100 975.628 36.5483 143.757 279.454 239.077 35.8653 -101.635 -13.4493 -1298.1 PRESSAVG: 3326100 821.073 103.543 28.3294 103.543 497.768 54.4412 35.0902 54.5924 -1300.45 GPRESSAVG: 3326100 829.089 113.141 25.9093 95.8763 493.592 45.2372 28.45 74.536 -1299.93 ENERGY: 3326100 6425.3249 12113.7002 5096.7463 250.1267 -113760.4800 1400.2008 0.8082 0.0000 35205.0511 -53268.5218 308.4448 -88473.5729 -53079.8442 308.6065 -12487.2979 -27.7998 454533.9226 6.1291 7.5847 SMD 3326200 -22.9938 -8.33067 -26.5707 0 0 -91.2469 PRESSURE: 3326200 -11481.4 -355.225 156.298 -355.225 -12214 289.331 173.895 289.784 -13442.5 GPRESSURE: 3326200 647.649 -425.112 231.838 -435.41 159.365 77.5852 -12.3337 95.4761 -1470.21 PRESSAVG: 3326200 773.555 36.3882 -15.3244 36.3882 459.885 204.528 1.2027 204.214 -1247.98 GPRESSAVG: 3326200 764.251 42.5466 -9.40061 32.7109 454.885 206.784 8.99075 197.44 -1245.68 ENERGY: 3326200 6365.4282 12115.5857 5056.7339 260.4155 -113446.4108 1156.1865 1.5422 0.0000 35170.6224 -53319.8965 308.1431 -88490.5189 -53135.5421 308.3806 -12379.3005 -221.0665 454973.3437 -4.8473 -8.8465 SMD 3326300 -22.7542 -8.47679 -26.6844 0 0 -83.4136 PRESSURE: 3326300 -11001.4 59.4408 287.174 59.4408 -11684.8 311.836 312.694 312.885 -13635.5 GPRESSURE: 3326300 1010.58 64.2801 205.88 128.686 641.111 191.484 265.471 194.774 -1277.59 PRESSAVG: 3326300 760.647 10.1193 31.6289 10.1193 472.061 119.867 53.591 117.272 -1313.15 GPRESSAVG: 3326300 764.553 7.8 37.5994 12.7969 474.331 121.737 44.7572 115.026 -1320.07 ENERGY: 3326300 6372.2508 12223.9958 5113.1369 256.8566 -113395.8909 1210.0516 1.8480 0.0000 34891.6657 -53326.0856 305.6991 -88217.7513 -53144.2028 307.3876 -12107.2596 124.6997 454695.0772 -26.8139 -27.0621 SMD 3326400 -22.7553 -8.35845 -26.2769 0 0 -111.797 PRESSURE: 3326400 -11728.4 252.985 -261.821 252.985 -11707.1 338.904 -250.355 336.595 -14109.6 GPRESSURE: 3326400 185.304 320.133 -270.652 217.622 357.003 418.948 -134.384 216.935 -1869.26 PRESSAVG: 3326400 694.818 86.0763 39.7877 86.0763 558.371 188.204 59.7217 187.115 -1273.02 GPRESSAVG: 3326400 696.081 74.7538 31.9364 101.39 561.496 203.382 73.592 171.273 -1269.34 ENERGY: 3326400 6321.8546 12247.7955 5107.1307 229.7337 -113280.6151 1053.2972 1.5630 0.0000 34943.6897 -53375.5506 306.1549 -88319.2403 -53186.9172 307.8995 -12515.0453 -442.3181 454625.6410 -6.6089 -3.9200 SMD 3326500 -22.6333 -8.18256 -26.2693 0 0 -112.395 PRESSURE: 3326500 -11674.5 304.701 -428.333 304.701 -11365.6 200.955 -417.182 200.59 -13088.9 GPRESSURE: 3326500 755.531 230.143 -178.24 266.087 894.331 105.033 -196.061 168.188 -831.597 PRESSAVG: 3326500 688.15 79.0004 1.40614 79.0004 493.241 55.998 11.6946 53.6804 -1211.51 GPRESSAVG: 3326500 688.65 74.7713 1.79832 69.5092 489.256 51.2209 0.779548 63.5244 -1210.29 ENERGY: 3326500 6366.2438 12196.2212 5037.7978 251.5199 -113594.9593 1176.6320 1.5628 0.0000 35313.6890 -53251.2927 309.3966 -88564.9817 -53063.7650 307.9152 -12043.0226 272.7550 454826.0838 -10.0411 -10.7959 SMD 3326600 -22.9348 -7.95081 -26.817 0 0 -74.4088 PRESSURE: 3326600 -11721.5 -53.0281 78.2506 -53.0281 -11637.7 572.022 88.3351 574.319 -13336 GPRESSURE: 3326600 696.019 37.8598 91.1699 87.9775 758.196 105.663 31.9908 281.013 -1039.67 PRESSAVG: 3326600 682.068 29.7736 -4.16336 29.7736 587.847 111.42 4.34355 111.552 -1199.31 GPRESSAVG: 3326600 685.112 41.4853 0.372033 36.4534 590.272 107.026 6.5592 115.739 -1205.73 ENERGY: 3326600 6313.0152 12138.7164 5052.1252 257.1268 -113293.9435 1177.7625 0.9992 0.0000 35049.0285 -53305.1697 307.0778 -88354.1982 -53126.1308 308.0023 -12231.7461 138.1813 455386.1194 23.5335 23.2181 SMD 3326700 -23.1765 -8.04451 -26.8431 0 0 -72.6715 PRESSURE: 3326700 -11139.4 172.109 -155.906 172.109 -11758.7 310.321 -143.661 310.404 -13173.7 GPRESSURE: 3326700 824.093 78.9765 -128.795 135.062 604.15 141.006 78.1842 277.417 -792.732 PRESSAVG: 3326700 640.775 85.4895 -6.85384 85.4895 518.316 111.401 7.02712 113.119 -1189.49 GPRESSAVG: 3326700 629.552 72.6986 -13.4329 87.1283 516.387 114.671 11.3797 105.01 -1188.58 ENERGY: 3326700 6415.0940 12188.6397 5050.6563 247.9947 -113619.5684 1261.7782 0.9121 0.0000 35197.1196 -53257.3738 308.3753 -88454.4934 -53077.0559 308.3394 -12023.9085 211.8371 454307.2994 -10.1328 -14.2137 SMD 3326800 -23.3829 -7.91873 -26.798 0 0 -75.8678 PRESSURE: 3326800 -11747.3 58.9417 -387.821 58.9417 -11895.8 266.334 -371.198 259.514 -13714.2 GPRESSURE: 3326800 460.52 141.646 -208.076 176.117 364.846 106.829 -73.3537 132.18 -1566.07 PRESSAVG: 3326800 700.877 124.934 -79.3621 124.934 576.604 56.4989 -62.683 51.3334 -1319.01 GPRESSAVG: 3326800 698.608 133.391 -85.9242 116.155 574.987 51.4105 -55.5428 60.3203 -1311.45 ENERGY: 3326800 6424.1666 12281.6577 5084.5983 251.2019 -113414.0352 1118.5012 2.4081 0.0000 34957.3686 -53294.1330 306.2747 -88251.5016 -53108.9606 307.7132 -12452.4392 -246.9015 454499.1102 -13.8431 -12.6176 SMD 3326900 -23.3251 -7.90918 -27.0133 0 0 -60.9833 PRESSURE: 3326900 -11792.9 -284.52 -182.697 -284.52 -11530.7 -166.864 -163.506 -166.211 -13582.3 GPRESSURE: 3326900 312.124 -171.866 -107.748 -25.65 602.847 -145.444 177.773 14.9308 -1482.13 PRESSAVG: 3326900 648.103 -60.6022 -63.7151 -60.6022 597.478 54.4838 -43.2239 53.8049 -1284.4 GPRESSAVG: 3326900 660.8 -64.0625 -44.7517 -49.3993 600.327 59.8133 -50.7055 47.3031 -1280 ENERGY: 3326900 6339.5235 12133.5854 5039.4911 263.5110 -113257.3122 1155.4841 0.8880 0.0000 35101.6928 -53223.1362 307.5392 -88324.8290 -53035.7836 308.1281 -12301.9679 -189.0532 454331.2214 -12.9407 -6.2908 SMD 3327000 -23.5543 -8.26483 -27.036 0 0 -59.4765 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3327000 -11859.5 -38.3917 73.6046 -38.3917 -11267.3 246.696 80.5131 254.69 -13889 GPRESSURE: 3327000 325.419 -118.174 -120.695 249.067 725.463 198.243 144.348 145.995 -1511.03 PRESSAVG: 3327000 671.798 -63.8238 -10.3492 -63.8238 577.414 22.9993 0.933679 27.9814 -1219.72 GPRESSAVG: 3327000 673.354 -56.369 -18.6078 -70.3306 575.242 21.6724 4.95307 33.6831 -1221.71 TIMING: 3327000 CPU: 77418.3, 0.0233495/step Wall: 77418.3, 0.0233495/step, 17.337 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3327000 6376.7257 12270.7705 5060.4557 266.8599 -113268.9310 1017.4971 0.7140 0.0000 35146.2356 -53129.6725 307.9295 -88275.9082 -52947.0280 308.5553 -12338.6087 -153.3830 454415.3791 9.8314 8.9615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3327000 WRITING COORDINATES TO DCD FILE AT STEP 3327000 WRITING COORDINATES TO RESTART FILE AT STEP 3327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3327000 FINISHED WRITING RESTART VELOCITIES SMD 3327100 -23.3174 -8.01872 -26.7428 0 0 -79.9125 PRESSURE: 3327100 -11606.4 313.969 -205.847 313.969 -11642.8 224.28 -213.658 227.605 -14042.3 GPRESSURE: 3327100 726.945 70.0495 -156.069 190.217 529.105 -10.6805 -72.3141 -42.558 -1493.63 PRESSAVG: 3327100 689.725 68.7516 77.1898 68.7516 500.366 196.683 78.2963 201.149 -1205.33 GPRESSAVG: 3327100 686.864 64.3828 73.3713 57.5998 506.455 193.425 75.3155 203.18 -1207.79 ENERGY: 3327100 6430.4060 12255.4790 5029.6681 247.8418 -113476.1828 1077.5106 0.6795 0.0000 35200.5952 -53234.0025 308.4057 -88434.5977 -53055.5197 308.7333 -12430.4840 -79.1938 453977.3925 -5.0786 -4.8253 SMD 3327200 -23.4405 -8.08605 -26.9751 0 0 -63.8421 PRESSURE: 3327200 -12108.7 105.893 -332.733 105.893 -11853.7 261.383 -337.544 266.057 -13449.6 GPRESSURE: 3327200 535.57 -86.2919 -126.336 -6.41716 530.44 245.426 -109.363 18.6887 -1379.08 PRESSAVG: 3327200 673.042 -26.167 -54.9199 -26.167 548.099 92.0591 -62.5384 94.8278 -1205.47 GPRESSAVG: 3327200 682.889 -29.7813 -56.1639 -11.4247 543.926 84.3525 -71.9113 93.5854 -1212.83 ENERGY: 3327200 6408.0522 12293.3910 5033.7953 242.7673 -113506.6757 1162.8684 0.8405 0.0000 35025.1290 -53339.8322 306.8684 -88364.9611 -53155.0063 308.0834 -12470.6412 -104.3580 455118.7289 5.2231 4.6610 SMD 3327300 -23.2314 -8.02743 -26.6856 0 0 -84.0291 PRESSURE: 3327300 -11369.3 -277.977 -417.754 -277.977 -12140.5 272.612 -424.123 288.662 -13149.3 GPRESSURE: 3327300 1122.98 -176.835 -200.078 -304.789 594.944 355.883 -191.124 297.975 -1129.48 PRESSAVG: 3327300 717.052 -65.4916 -120.899 -65.4916 523.25 45.5014 -126.815 55.2431 -1172.26 GPRESSAVG: 3327300 710.125 -60.375 -107.782 -62.1187 526.932 57.3557 -122.61 50.919 -1176.17 ENERGY: 3327300 6375.6240 12105.9732 5025.0340 256.0626 -113340.5598 1221.3161 0.8828 0.0000 35022.9595 -53332.7075 306.8494 -88355.6670 -53139.0918 307.6841 -12219.6688 196.1492 453804.8482 22.6804 20.2966 SMD 3327400 -23.0447 -8.31469 -26.5354 0 0 -94.5328 PRESSURE: 3327400 -11781.6 -103.811 -362.727 -103.811 -12054.5 312.21 -370.943 320.608 -13344.4 GPRESSURE: 3327400 629.817 -96.8983 -208.689 117.678 610.263 364.135 -337.843 323.767 -974.465 PRESSAVG: 3327400 729.633 -36.9246 -97.4278 -36.9246 485.627 132.115 -105.258 145.712 -1201.84 GPRESSAVG: 3327400 722.493 -38.6579 -103.796 -28.7524 480.984 130.553 -105.971 150.412 -1195.99 ENERGY: 3327400 6516.1030 12230.2053 5089.4844 249.5030 -113659.3826 1286.9868 0.7654 0.0000 34974.2061 -53312.1288 306.4222 -88286.3349 -53129.8147 308.3431 -12393.5023 88.5381 454128.9204 4.4731 2.4955 SMD 3327500 -23.3585 -8.35564 -26.3123 0 0 -110.106 PRESSURE: 3327500 -12018.9 -84.9833 -389.241 -84.9833 -12170 8.86913 -402.031 18.0051 -13705.8 GPRESSURE: 3327500 511.467 8.66246 -73.8862 -59.6346 203.757 20.4781 -238.487 60.3636 -1311.18 PRESSAVG: 3327500 707.97 13.4636 -145.375 13.4636 464.097 73.5285 -153.075 80.7091 -1131.97 GPRESSAVG: 3327500 708.078 12.9226 -143.297 1.48234 469.152 73.4428 -150.577 84.6157 -1138.99 ENERGY: 3327500 6530.0890 12179.7586 5058.4070 239.9837 -113625.8398 1238.5814 0.6880 0.0000 35078.6104 -53299.7218 307.3370 -88378.3321 -53114.5136 308.3647 -12631.5582 -198.6536 455560.6067 13.3674 12.7455 SMD 3327600 -23.4483 -8.34115 -26.3596 0 0 -106.888 PRESSURE: 3327600 -10517.2 -251.162 -93.8042 -251.162 -11031.5 37.9329 -105.31 41.0081 -12764.5 GPRESSURE: 3327600 1550.42 -252.811 -111.715 -180.455 1242.94 104.262 -342.477 122.68 -691.73 PRESSAVG: 3327600 728.349 0.0254099 -133.263 0.02541 478.567 80.0511 -144.388 86.9572 -1148.16 GPRESSAVG: 3327600 725.129 7.1479 -142.747 -0.934003 467.737 74.0854 -148.958 81.7301 -1138.32 ENERGY: 3327600 6455.2621 12234.4205 5086.1498 249.3947 -113470.4445 1245.4931 1.3986 0.0000 35015.6662 -53182.6595 306.7855 -88198.3257 -53006.7460 308.2224 -11437.7345 700.5441 454557.6943 19.5858 18.1830 SMD 3327700 -23.4933 -8.21628 -26.3795 0 0 -105.57 PRESSURE: 3327700 -12122.6 190.364 -296.774 190.364 -11832.7 297.861 -311.712 297.933 -13678.4 GPRESSURE: 3327700 103.291 394.256 -203.727 316.836 101.963 281.092 -356.541 51.552 -1421.08 PRESSAVG: 3327700 690.268 82.6589 -69.6596 82.6589 483.368 87.205 -84.6422 88.8662 -1231.4 GPRESSAVG: 3327700 700.694 78.1424 -68.8791 82.1666 480.358 80.1952 -80.4145 87.9316 -1226.41 ENERGY: 3327700 6527.8349 12217.1308 5083.0995 246.5096 -113215.3407 906.4433 2.4777 0.0000 35054.5873 -53177.2576 307.1265 -88231.8449 -52986.6607 308.5403 -12544.5516 -405.2765 455374.7395 -19.2536 -15.1187 SMD 3327800 -22.9869 -8.12599 -25.7362 0 0 -150.342 PRESSURE: 3327800 -12409.6 -135.598 181.702 -135.598 -11692 448.611 183.052 447.46 -13669 GPRESSURE: 3327800 -19.9711 114.608 135.919 109.582 562.455 282.405 -43.3404 303.466 -1386.9 PRESSAVG: 3327800 665.116 167.12 -53.4598 167.12 544.527 214.02 -60.8593 213.531 -1236.62 GPRESSAVG: 3327800 658.779 156.879 -45.4466 164.969 554.582 215.473 -58.8695 212.664 -1243.48 ENERGY: 3327800 6458.3000 12156.2148 5126.4519 246.2303 -113419.8698 1079.1513 3.2365 0.0000 35127.5620 -53222.7230 307.7659 -88350.2851 -53032.8446 307.9045 -12590.1676 -281.4707 455554.2302 -8.9916 -10.0392 SMD 3327900 -22.9955 -8.02729 -26.2636 0 0 -113.764 PRESSURE: 3327900 -11996.9 114.929 -48.7926 114.929 -12124.8 364.243 -57.5927 375.638 -13252.6 GPRESSURE: 3327900 443.216 160.093 -176.242 221.425 286.959 148.762 -333.792 41.9618 -1189.42 PRESSAVG: 3327900 617.662 43.146 -10.9128 43.146 542.377 111.86 -14.7482 117.273 -1105 GPRESSAVG: 3327900 616.139 56.6485 -19.8557 34.619 533.984 112.292 -21.1897 122.957 -1107.43 ENERGY: 3327900 6353.9672 12155.0413 5125.4199 253.1342 -113620.3939 1220.1283 3.8677 0.0000 35182.5689 -53326.2665 308.2478 -88508.8354 -53139.0833 307.7127 -12458.1003 -153.0805 456172.2734 18.3448 14.2311 SMD 3328000 -23.6016 -8.24666 -26.3058 0 0 -110.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3328000 -11474.8 134.661 217.556 134.661 -11289.2 256.934 204.781 268.99 -12410 GPRESSURE: 3328000 550.222 23.8002 158.186 164.901 616.832 189.125 91.2568 219.99 -734.124 PRESSAVG: 3328000 565.204 72.5056 -81.5182 72.5056 408.597 53.4579 -93.3191 64.8389 -1056.71 GPRESSAVG: 3328000 566.642 63.2486 -67.0643 80.7912 415.112 51.3061 -97.1565 61.9114 -1061.49 TIMING: 3328000 CPU: 77441.7, 0.0234098/step Wall: 77441.7, 0.0234098/step, 17.3753 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3328000 6364.9477 12161.1868 5082.8098 265.5453 -113401.3361 1276.4009 3.0566 0.0000 35012.4629 -53234.9261 306.7574 -88247.3891 -53047.1355 307.1720 -11724.6836 144.3100 455633.9942 -27.6364 -26.5778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3328000 WRITING COORDINATES TO DCD FILE AT STEP 3328000 WRITING COORDINATES TO RESTART FILE AT STEP 3328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3328000 FINISHED WRITING RESTART VELOCITIES SMD 3328100 -23.4994 -8.18105 -26.2452 0 0 -115.181 PRESSURE: 3328100 -11591.8 187.554 199.102 187.554 -11989.4 18.7061 203.888 25.1892 -13835.6 GPRESSURE: 3328100 364.311 404.376 218.568 -23.299 74.84 -217.558 203.899 -33.6632 -1702.6 PRESSAVG: 3328100 732.437 64.3673 21.9069 64.3673 329.148 -72.7511 17.9852 -64.3669 -1063.18 GPRESSAVG: 3328100 729.768 71.3761 10.2415 58.5481 335.126 -60.0734 30.3184 -66.9366 -1051.05 ENERGY: 3328100 6348.7651 12096.5628 5108.6711 253.9694 -113133.9063 1040.3123 0.5791 0.0000 35055.8807 -53229.1659 307.1378 -88285.0467 -53042.0540 307.4621 -12472.2831 -421.1491 456808.6180 -0.5316 4.6133 SMD 3328200 -23.4604 -8.37159 -26.1667 0 0 -120.709 PRESSURE: 3328200 -11114.2 -61.4478 284.256 -61.4478 -11867.5 183.455 286.002 187.954 -12793.5 GPRESSURE: 3328200 1225.45 -110.817 172.287 -97.9814 770.485 -16.658 102.246 -19.4345 -786.359 PRESSAVG: 3328200 701.082 14.8961 -12.4532 14.8961 301.344 -55.1581 -9.69332 -51.3206 -1080.84 GPRESSAVG: 3328200 710.113 10.1008 -10.3095 13.6018 298.172 -52.9679 -22.5086 -48.2295 -1080.75 ENERGY: 3328200 6471.3210 12154.8680 5012.9620 238.4802 -113602.7935 1393.1333 1.5269 0.0000 35173.2796 -53157.2225 308.1664 -88330.5021 -52968.5090 307.2842 -11925.0621 403.1921 455710.1549 -26.1364 -24.1555 LDB: ============= START OF LOAD BALANCING ============== 77490.8 LDB: ============== END OF LOAD BALANCING =============== 77490.8 SMD 3328300 -23.4175 -8.02864 -26.3183 0 0 -110.244 PRESSURE: 3328300 -11857.3 188.453 -201.928 188.453 -12083.6 204.436 -205.761 203.37 -13359.1 GPRESSURE: 3328300 599.955 -13.0728 -104.883 50.0556 335.906 114.752 -142.124 159.515 -1003.66 PRESSAVG: 3328300 649.686 10.4766 46.3471 10.4766 375.885 -38.7878 48.9247 -36.981 -1050.81 GPRESSAVG: 3328300 652.235 20.8321 41.1337 18.128 374.37 -50.092 52.5498 -30.7949 -1049.01 ENERGY: 3328300 6513.7057 12081.4335 5064.1275 248.8529 -113428.0707 1193.9962 2.5090 0.0000 35271.4763 -53051.9696 309.0267 -88323.4459 -52874.0128 308.4732 -12433.3184 -22.5999 455870.2828 -8.4118 -7.4692 LDB: ============= START OF LOAD BALANCING ============== 77493.1 LDB: TIME 77493.1 LOAD: AVG 1.53522 MAX 1.57938 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2541 LDB: TIME 77493.1 LOAD: AVG 1.53522 MAX 1.57938 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2541 LDB: ============== END OF LOAD BALANCING =============== 77493.1 SMD 3328400 -23.5846 -8.32824 -26.4329 0 0 -102.346 PRESSURE: 3328400 -11691.6 75.8474 -237.884 75.8474 -12546.7 -653.94 -234.941 -656.076 -13389.5 GPRESSURE: 3328400 470.952 62.5533 -23.6089 18.8621 61.0648 -394.525 -33.897 -443.776 -1228.21 PRESSAVG: 3328400 832.685 102.526 1.6276 102.526 279.92 -164.892 -0.193466 -167.53 -1017.25 GPRESSAVG: 3328400 816.941 99.2734 12.6572 100.508 282.621 -163.726 -4.09236 -167.865 -1016.99 ENERGY: 3328400 6509.2799 12154.5466 5074.2589 245.0916 -113113.1523 1096.4099 1.8101 0.0000 35014.7945 -53016.9608 306.7779 -88031.7553 -52835.6688 308.6450 -12542.6294 -232.0632 456031.0706 31.7857 27.5247 SMD 3328500 -23.3045 -8.33081 -26.7829 0 0 -78.1046 PRESSURE: 3328500 -12057.5 -166.065 0.197017 -166.065 -12089.5 -86.9216 -7.22647 -83.0513 -14160.4 GPRESSURE: 3328500 248.347 84.8694 -241.447 -118.311 462.651 -66.1932 -71.1489 99.2407 -1704.27 PRESSAVG: 3328500 712.473 60.9706 31.1171 60.9706 456.945 -77.37 29.9633 -75.4339 -1123.98 GPRESSAVG: 3328500 715.081 57.6414 21.6962 60.5389 452.421 -71.9675 37.5374 -73.6105 -1127.48 ENERGY: 3328500 6440.2359 12352.2750 5112.5581 251.7599 -113471.5673 1173.4282 1.1107 0.0000 35119.7354 -53020.4641 307.6973 -88140.1995 -52832.4731 308.8845 -12769.1312 -331.0907 455356.2330 15.1469 13.3411 SMD 3328600 -23.4882 -8.12896 -26.4477 0 0 -101.46 PRESSURE: 3328600 -11348.8 297.477 -11.4756 297.477 -11756.3 -499.457 -15.9982 -498.651 -13529.7 GPRESSURE: 3328600 826.193 161.143 2.37006 115.413 661.83 -303.125 3.50557 -365.167 -1239.33 PRESSAVG: 3328600 744.536 81.9922 -97.3744 81.9922 559.642 -22.2933 -105.591 -22.1825 -1293.02 GPRESSAVG: 3328600 745.423 88.1734 -92.1099 81.0499 554.012 -19.4452 -107.287 -28.4506 -1291.83 ENERGY: 3328600 6390.2025 12219.6834 5080.5063 247.4487 -113288.0477 1260.7390 2.0497 0.0000 34977.9765 -53109.4415 306.4553 -88087.4181 -52925.8923 308.2666 -12211.6146 82.8968 456722.6890 3.7185 2.5349 SMD 3328700 -23.7731 -8.12555 -26.568 0 0 -93.1681 PRESSURE: 3328700 -10737.3 -189.046 -196.476 -189.046 -11748 -329.705 -192.929 -328.249 -13159 GPRESSURE: 3328700 1254.91 -143.161 34.2533 -89.2186 844.084 -56.935 -173.868 -196.303 -939.778 PRESSAVG: 3328700 747.922 67.0793 -48.3317 67.0793 474.434 -58.8798 -50.9964 -57.4606 -1295.58 GPRESSAVG: 3328700 746.833 67.3209 -45.1563 63.3489 478.648 -57.9942 -53.2578 -52.5364 -1304.42 ENERGY: 3328700 6313.9882 12215.7247 5067.6733 265.3511 -113673.3394 1504.8519 1.9295 0.0000 35236.0781 -53067.7426 308.7166 -88303.8208 -52889.8120 307.7262 -11881.4277 386.4070 455866.2360 -24.4091 -26.3118 SMD 3328800 -23.6711 -8.16749 -26.4278 0 0 -102.984 PRESSURE: 3328800 -11249 -480.434 -245.317 -480.434 -11908.1 -44.0972 -226.013 -41.3464 -13575.7 GPRESSURE: 3328800 782.148 -315.47 -7.99122 -189.227 483.622 107.704 95.6457 220.363 -1577.97 PRESSAVG: 3328800 804.191 -53.8693 -14.3138 -53.8693 571.033 23.6649 -3.6059 22.0545 -1365.86 GPRESSAVG: 3328800 808.903 -53.4005 -19.4652 -55.3747 568.858 22.1383 6.19735 24.1281 -1361.15 ENERGY: 3328800 6362.2744 12212.7384 5162.6465 257.3857 -113611.8160 1402.4814 2.1060 0.0000 35131.5896 -53080.5941 307.8011 -88212.1836 -52893.5712 308.8691 -12244.2778 -104.0678 456167.3800 3.1223 5.5378 SMD 3328900 -23.3842 -8.09706 -26.2566 0 0 -114.949 PRESSURE: 3328900 -11160.6 -80.3984 -498.494 -80.3984 -11713.3 -323.493 -475.507 -324.498 -13424.1 GPRESSURE: 3328900 780.344 61.2957 -373.232 44.8033 273.276 -158.299 -292.142 -239.296 -1345.78 PRESSAVG: 3328900 681.051 92.1555 17.5666 92.1555 539.663 -14.1536 34.4023 -12.9656 -1213.55 GPRESSAVG: 3328900 681.946 85.0417 22.4533 100.705 547.833 -11.8942 24.5963 -20.8631 -1202.57 ENERGY: 3328900 6404.2337 12334.3565 5109.7796 258.2986 -113390.6281 1157.5876 1.7964 0.0000 35054.5352 -53070.0404 307.1260 -88124.5756 -52883.7833 308.6143 -12099.3292 -97.3871 456083.4334 2.3876 9.0691 SMD 3329000 -23.6977 -8.20545 -26.283 0 0 -113.184 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3329000 -11271.2 -113.463 -233.694 -113.463 -12125.9 -198.28 -215.588 -201.134 -13303.3 GPRESSURE: 3329000 1049.03 132.722 -105.6 -138.318 30.6374 -69.7162 60.9714 -79.6486 -1179.18 PRESSAVG: 3329000 761.542 95.3787 -111.461 95.3787 497.112 24.8538 -94.4327 22.5356 -1145 GPRESSAVG: 3329000 757.515 110.456 -118.61 90.7478 491.171 15.5747 -78.3807 30.6717 -1151.28 TIMING: 3329000 CPU: 77464.9, 0.0232229/step Wall: 77464.9, 0.0232229/step, 17.2301 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3329000 6392.8764 12265.9505 5112.2416 241.2293 -113639.4135 1372.8643 2.4285 0.0000 35144.6257 -53107.1972 307.9154 -88251.8229 -52917.5754 307.8772 -12233.4524 -33.1726 456658.7264 37.8848 32.4685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3329000 WRITING COORDINATES TO DCD FILE AT STEP 3329000 WRITING COORDINATES TO RESTART FILE AT STEP 3329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3329000 FINISHED WRITING RESTART VELOCITIES SMD 3329100 -23.8392 -8.15912 -26.5644 0 0 -93.6979 PRESSURE: 3329100 -11377.9 26.1377 -133.083 26.1377 -12042.3 300.074 -123.138 299.346 -13593.7 GPRESSURE: 3329100 966.838 85.3391 -99.0375 90.4032 465.744 168.941 -158.741 65.726 -1358.39 PRESSAVG: 3329100 777.224 39.8671 -69.2366 39.8671 358.649 -0.246417 -53.4176 -1.7971 -1189.92 GPRESSAVG: 3329100 781.937 35.2913 -61.6665 52.4166 362.091 7.27144 -70.3355 -12.6164 -1197.19 ENERGY: 3329100 6390.1213 12363.2040 5051.4391 238.0025 -113363.9025 1218.8971 2.3159 0.0000 35093.2840 -53006.6385 307.4655 -88099.9225 -52817.7486 308.0187 -12337.9634 24.7315 456424.6831 -18.0175 -17.7206 SMD 3329200 -23.8498 -8.219 -26.4031 0 0 -104.978 PRESSURE: 3329200 -10868.2 486.303 -409.517 486.303 -11735.1 220.25 -395.319 220.535 -13542.8 GPRESSURE: 3329200 1195.68 256.67 -277.972 276.078 373.586 116.969 -339.691 90.1219 -1403.19 PRESSAVG: 3329200 804.587 173.279 33.4138 173.279 337.617 27.2109 41.5877 27.9097 -1123.97 GPRESSAVG: 3329200 801.875 152.487 24.9609 157.13 335.112 25.1807 48.76 25.4235 -1116.88 ENERGY: 3329200 6346.1304 12202.6814 5022.7817 250.1658 -113408.2816 1297.8446 0.9777 0.0000 35147.7360 -53139.9641 307.9426 -88287.7000 -52954.0311 308.5715 -12048.6679 55.3582 456298.2548 6.0791 6.7027 SMD 3329300 -23.1337 -7.87384 -26.4549 0 0 -101.448 PRESSURE: 3329300 -11486.8 548.671 -195.123 548.671 -12117.8 90.8655 -186.088 90.313 -12551.6 GPRESSURE: 3329300 689.083 172.874 -178.836 233.29 187.597 61.9717 -91.3418 94.727 -763.926 PRESSAVG: 3329300 731.96 111.088 -51.3781 111.088 399.107 101.128 -36.0335 101.737 -1137.02 GPRESSAVG: 3329300 727.609 103.696 -44.295 114.924 404.606 110.643 -43.4741 103.849 -1141.61 ENERGY: 3329300 6421.2606 12297.9061 5059.1308 260.3900 -113529.2129 1373.3708 1.1549 0.0000 34967.8585 -53148.1412 306.3666 -88115.9997 -52961.9774 307.5020 -12052.0904 37.5847 454955.0413 -1.9827 -3.1301 SMD 3329400 -23.2413 -8.22878 -26.569 0 0 -93.586 PRESSURE: 3329400 -11038.4 -42.9343 41.2528 -42.9343 -11824.6 145.056 53.8275 158.775 -13384.7 GPRESSURE: 3329400 1144.73 3.14156 112.56 -75.6426 655.542 158.478 63.484 81.8534 -1207.84 PRESSAVG: 3329400 848.503 -27.949 -56.9267 -27.949 315.858 24.1859 -43.8795 28.4619 -1119.95 GPRESSAVG: 3329400 848.22 -7.36981 -53.7888 -31.7057 315.992 21.2246 -43.4769 36.4937 -1116.8 ENERGY: 3329400 6331.0226 12148.7593 5096.4845 249.3902 -113465.1000 1275.6590 2.2529 0.0000 35172.8041 -53188.7274 308.1622 -88361.5316 -53005.7728 308.1154 -12082.5641 197.4789 455418.0295 14.8026 15.8024 SMD 3329500 -23.4431 -8.40356 -26.7606 0 0 -80.3433 PRESSURE: 3329500 -11529.5 310.364 145.954 310.364 -11830.5 -3.097 148.345 10.3758 -13659.3 GPRESSURE: 3329500 536.49 112.271 -1.25885 290.538 155.025 -11.312 99.5554 51.1443 -1453.41 PRESSAVG: 3329500 796.042 46.2985 -17.0868 46.2985 308.968 -23.4898 -5.70541 -7.36016 -1162.23 GPRESSAVG: 3329500 797.616 47.2256 -21.2095 60.766 301.869 -30.6874 -2.79351 -15.234 -1163.11 ENERGY: 3329500 6443.2890 12136.2657 5040.1726 234.8212 -113238.6121 1154.1981 2.7214 0.0000 35164.0908 -53063.0532 308.0859 -88227.1440 -52879.9448 308.0906 -12339.7791 -253.9646 455343.2376 -19.0719 -21.2076 SMD 3329600 -23.125 -8.04377 -26.4475 0 0 -102.171 PRESSURE: 3329600 -11180.1 -108.858 -111.257 -108.858 -11396.5 -321.911 -111.481 -316.905 -13342.3 GPRESSURE: 3329600 834.977 -138.548 -197.656 -46.7635 549.049 -169.891 -181.254 -141.043 -1183.58 PRESSAVG: 3329600 870.158 -25.7994 -68.819 -25.7994 420.763 13.7926 -68.9149 20.78 -1178.61 GPRESSAVG: 3329600 878.87 -29.7203 -74.4852 -35.2682 425.882 8.77863 -73.0615 28.2659 -1180.7 ENERGY: 3329600 6368.3202 12125.1775 5106.0480 240.0559 -113165.3025 1116.0001 1.9978 0.0000 35037.6384 -53170.0646 306.9780 -88207.7030 -52984.8854 308.5132 -11972.9349 66.8144 454547.5365 37.4374 41.3514 SMD 3329700 -23.516 -8.34107 -26.9263 0 0 -68.9724 PRESSURE: 3329700 -11559.4 117.907 228.681 117.907 -11681.5 -525.35 238.805 -514.785 -13417.6 GPRESSURE: 3329700 877.933 151.155 -25.4581 179.254 308.962 -434.073 92.1456 -328.003 -1300.25 PRESSAVG: 3329700 940.58 -77.8347 -38.8926 -77.8347 394.319 -6.26675 -35.1739 0.72585 -1193.03 GPRESSAVG: 3329700 941.283 -70.7609 -36.631 -82.0839 394.635 -1.40788 -31.2725 -1.37021 -1194.05 ENERGY: 3329700 6312.6860 12167.6974 5082.5571 249.4016 -113138.5758 920.9751 2.0819 0.0000 35177.5522 -53225.6243 308.2038 -88403.1765 -53034.5524 308.3944 -12219.5017 -37.7855 453986.2846 47.2896 47.2908 SMD 3329800 -23.5642 -8.66912 -27.0454 0 0 -60.7671 PRESSURE: 3329800 -11272 -142.163 32.5566 -142.163 -12001.1 -66.6839 42.6809 -65.0752 -13870.2 GPRESSURE: 3329800 1142.62 -17.5029 -99.7005 -23.6602 236.005 -91.3202 -104.749 -105.074 -1398.63 PRESSAVG: 3329800 788.738 54.3065 -60.5287 54.3065 283.795 -14.8136 -48.1447 -9.25136 -1151.18 GPRESSAVG: 3329800 782.708 52.3585 -55.2014 64.2994 285.91 -12.3209 -48.9363 -3.76138 -1147.58 ENERGY: 3329800 6415.3256 12151.2550 5138.7759 248.1400 -113444.1283 1291.4920 2.4994 0.0000 34990.4400 -53206.2004 306.5645 -88196.6404 -53022.8793 308.5910 -12381.1020 -6.6656 454358.7361 -26.2150 -26.3207 SMD 3329900 -23.2209 -8.50195 -27.2311 0 0 -47.9305 PRESSURE: 3329900 -12029.5 118.264 -61.7131 118.264 -12096.6 157.409 -48.3601 154.026 -13244.3 GPRESSURE: 3329900 630.455 183.74 -114.124 153.283 295.378 94.3612 -118.314 69.2855 -1093.67 PRESSAVG: 3329900 854.497 -7.49639 -103.581 -7.49639 409.185 -134.717 -90.2062 -133.049 -1253.28 GPRESSAVG: 3329900 857.952 -4.21352 -107.266 -9.21581 405.106 -142.595 -89.8039 -142.987 -1250.17 ENERGY: 3329900 6355.1911 12044.7650 5070.4167 233.8540 -113475.6153 1260.0426 3.0032 0.0000 35314.8738 -53193.4688 309.4070 -88508.3427 -52997.3776 308.1438 -12456.7844 -55.9451 454875.2864 3.4662 4.2968 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3330000 -22.9908 -8.78529 -26.7805 0 0 -79.3129 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3330000 -11777.8 41.1545 -138.785 41.1545 -12011.3 -197.827 -124.091 -203.738 -12864 GPRESSURE: 3330000 596.846 212.03 -76.5021 102.871 476.644 -119.149 -64.5784 -292.755 -763.168 PRESSAVG: 3330000 717.239 -0.979215 -6.118 -0.979215 551.528 -124.06 7.54559 -128.632 -1216.91 GPRESSAVG: 3330000 714.732 -6.0722 -11.4489 -4.40112 551.678 -115.735 5.49623 -126.703 -1227.96 TIMING: 3330000 CPU: 77488.2, 0.023311/step Wall: 77488.2, 0.023311/step, 17.289 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330000 6335.8545 12242.7168 5044.3295 241.2033 -113600.6079 1353.1078 2.3767 0.0000 35276.4694 -53104.5499 309.0705 -88381.0193 -52919.8442 309.3867 -12217.7125 103.4406 454351.8891 17.2860 12.8179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3330000 WRITING COORDINATES TO DCD FILE AT STEP 3330000 WRITING COORDINATES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART VELOCITIES SMD 3330100 -23.1024 -8.45667 -26.8413 0 0 -75.153 PRESSURE: 3330100 -11306.5 349.456 -124.016 349.456 -11536.5 116.778 -109.746 114.395 -13514.9 GPRESSURE: 3330100 825.478 286.215 -26.2092 193.929 549.387 -31.2637 149.005 -7.26533 -1293.87 PRESSAVG: 3330100 642.925 130.606 72.2911 130.606 484.688 -154.061 85.9115 -158.282 -1131.84 GPRESSAVG: 3330100 645.839 130.119 89.5767 125.975 481.699 -156.868 88.633 -156.173 -1133.78 ENERGY: 3330100 6412.3468 12144.1607 5071.6892 231.4038 -113286.0799 1193.7392 2.1531 0.0000 35120.6226 -53109.9646 307.7051 -88230.5872 -52923.9972 308.8821 -12119.2561 26.9987 454597.3130 -1.4090 -2.0806 SMD 3330200 -23.4862 -8.53077 -26.7602 0 0 -80.8562 PRESSURE: 3330200 -11145.8 164.724 127.563 164.724 -11531.5 -260.559 136.067 -251.842 -12612.6 GPRESSURE: 3330200 1022.66 30.5003 296.01 146.434 664.163 -15.6335 72.6345 -200.816 -816.014 PRESSAVG: 3330200 682.518 35.5924 -13.9118 35.5924 430.976 -69.0483 -1.36707 -65.6894 -1150.74 GPRESSAVG: 3330200 672.667 37.8737 -27.1144 34.9515 440.256 -72.0875 -3.40789 -69.616 -1143.16 ENERGY: 3330200 6298.0868 12186.1476 5058.3608 264.1562 -113491.2856 1270.0721 3.2588 0.0000 35483.8194 -52927.3838 310.8872 -88411.2032 -52731.1762 308.3274 -11763.2941 290.2686 454394.3032 -12.4140 -10.0778 SMD 3330300 -22.9703 -8.31582 -26.3748 0 0 -107.705 PRESSURE: 3330300 -10838.9 321.471 -48.1751 321.471 -11449 -184.786 -39.2844 -165.067 -13094.8 GPRESSURE: 3330300 1222.77 205.027 -19.9564 144.297 585.034 -109.332 -106.007 12.5034 -1075.07 PRESSAVG: 3330300 793.397 31.9434 -22.9226 31.9434 407.081 -76.8966 -12.8423 -61.3144 -1260.24 GPRESSAVG: 3330300 798.545 29.6711 -15.5375 36.6219 408.02 -82.6577 -19.847 -51.8686 -1262.97 ENERGY: 3330300 6434.8300 12117.0896 5068.6866 251.1763 -113187.2406 1207.7011 2.7933 0.0000 35132.1416 -52972.8221 307.8060 -88104.9637 -52796.8260 309.1552 -11794.2352 244.2440 454642.7880 -19.9191 -18.8002 SMD 3330400 -22.9131 -8.52632 -26.4343 0 0 -103.639 PRESSURE: 3330400 -11265.2 137.89 35.8115 137.89 -11864 -49.588 44.8326 -39.5739 -12917.1 GPRESSURE: 3330400 888.658 -66.1996 6.75145 33.228 210.353 -157.223 219.089 -168.995 -1122.31 PRESSAVG: 3330400 692.83 -8.6399 -15.3506 -8.6399 380.754 70.3299 -3.4025 86.6468 -1139.18 GPRESSAVG: 3330400 703.745 -7.67518 -13.4702 -4.76707 381.763 70.9784 -7.00307 83.5882 -1141.68 ENERGY: 3330400 6395.6320 12250.6145 5001.6448 242.1499 -113104.8006 1173.5524 0.8426 0.0000 34966.7896 -53073.5747 306.3573 -88040.3643 -52891.5615 307.9463 -12015.4300 -7.7677 455065.9136 -21.8637 -18.7253 SMD 3330500 -22.9596 -8.11378 -26.7124 0 0 -84.3923 PRESSURE: 3330500 -12049 -140.44 -51.95 -140.44 -11973.3 -284.222 -44.926 -276.795 -13392.9 GPRESSURE: 3330500 512.149 -199.887 -85.15 -149.62 304.967 -170.492 215.71 -320.385 -1166.38 PRESSAVG: 3330500 829.654 -50.5945 -14.8618 -50.5945 453.608 -75.1663 -5.02666 -66.2394 -1312.56 GPRESSAVG: 3330500 826.806 -53.7625 -23.4755 -52.8924 457.42 -61.153 11.0194 -71.0627 -1307.58 ENERGY: 3330500 6388.0560 12170.8574 5017.2659 253.4624 -113496.2512 1219.5208 1.2433 0.0000 35361.5649 -53084.2805 309.8160 -88445.8453 -52896.0097 308.6031 -12471.7761 -116.4210 454587.2103 -9.7665 -7.7834 SMD 3330600 -23.0766 -8.51291 -27.1764 0 0 -52.2218 PRESSURE: 3330600 -12124.9 -67.4286 -554.103 -67.4286 -12089.9 68.2925 -547.08 71.3034 -13951 GPRESSURE: 3330600 433.62 -224.323 -412.12 94.165 299.735 -9.78478 -324.837 76.5166 -1596.78 PRESSAVG: 3330600 668.665 -45.7642 -144.427 -45.7642 573 0.582881 -137.192 3.85728 -1123.77 GPRESSAVG: 3330600 662.318 -47.6276 -132.495 -41.0039 572.889 -10.3882 -138.207 12.6068 -1119.11 ENERGY: 3330600 6464.9458 12314.0465 5036.6014 258.1830 -113145.3228 1163.8519 1.3732 0.0000 34811.3276 -53094.9936 304.9952 -87906.3211 -52916.9826 308.6354 -12721.9347 -287.8071 455052.9135 39.2972 38.6993 SMD 3330700 -23.2179 -8.44428 -27.2975 0 0 -43.8764 PRESSURE: 3330700 -11419.3 -345.441 -20.7142 -345.441 -11398.2 268.538 -9.29398 277.845 -12989 GPRESSURE: 3330700 1084.08 -15.4788 108.953 -106.185 1058.14 379.604 193.544 172.463 -968.319 PRESSAVG: 3330700 730.617 -54.0058 -161.778 -54.0058 454.051 98.4604 -155.698 104.744 -1212.34 GPRESSAVG: 3330700 730.196 -53.7988 -171.362 -55.9488 445.374 100.582 -153.304 106.232 -1215.94 ENERGY: 3330700 6321.2975 12331.0691 5041.9851 254.2905 -113519.7329 1400.4090 0.8800 0.0000 35039.4431 -53130.3585 306.9938 -88169.8016 -52950.6384 307.9782 -11935.5157 391.3009 455365.2765 -9.2238 -13.4576 SMD 3330800 -23.293 -8.6283 -27.1041 0 0 -57.3828 PRESSURE: 3330800 -12156 226.561 -352.36 226.561 -11674.2 -245.424 -351.191 -240.683 -13678.8 GPRESSURE: 3330800 360.9 229.7 -33.636 113.616 417.873 -97.7135 50.6779 -212.589 -1619.99 PRESSAVG: 3330800 676.256 59.7157 -41.215 59.7157 545.869 8.79783 -34.556 17.8055 -1275.53 GPRESSAVG: 3330800 663.992 56.6518 -44.7145 62.2701 541.571 19.9927 -42.3857 10.7289 -1282.83 ENERGY: 3330800 6426.3131 12292.7664 5022.6430 262.7176 -113176.1186 984.1346 1.2134 0.0000 35138.4779 -53047.8527 307.8615 -88186.3305 -52869.1398 308.9273 -12502.9908 -280.4039 456395.1225 -17.8014 -25.7564 SMD 3330900 -23.416 -8.66557 -27.1423 0 0 -54.7962 PRESSURE: 3330900 -11403.8 -159.502 -235.094 -159.502 -11105.5 -11.6134 -226.854 -11.6068 -13556.7 GPRESSURE: 3330900 756.036 74.3547 -6.87324 -61.0941 670.301 235.132 -215.726 316.865 -1250.04 PRESSAVG: 3330900 754.57 -7.25445 -69.5566 -7.25445 467.582 -17.7305 -66.4655 -15.0816 -1197.18 GPRESSAVG: 3330900 763.153 -8.50316 -72.0246 -16.4341 464.388 -22.3721 -64.5799 -2.00734 -1194.22 ENERGY: 3330900 6316.0155 12336.0302 5042.4153 261.5627 -113317.1977 1087.5620 1.0463 0.0000 35166.3233 -53106.2424 308.1055 -88272.5657 -52916.0514 309.1042 -12022.0069 58.7645 455491.6588 8.3252 11.1085 SMD 3331000 -23.6996 -8.68671 -27.1535 0 0 -54.0903 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3331000 -11494.8 -77.0286 -106.388 -77.0286 -10791 -322.089 -94.1013 -316.771 -12763.1 GPRESSURE: 3331000 408.484 -298.266 -80.1026 -270.098 657.249 -74.3578 -203.278 -131.806 -890.627 PRESSAVG: 3331000 623.463 39.0387 -69.7703 39.0387 473.981 -41.5133 -55.8612 -40.871 -1113.79 GPRESSAVG: 3331000 622.229 40.8498 -59.4771 43.4456 470.196 -39.2097 -58.1579 -59.4374 -1098.36 TIMING: 3331000 CPU: 77511.6, 0.0233138/step Wall: 77511.6, 0.0233138/step, 17.2846 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3331000 6394.8635 12330.3176 5066.7750 230.3487 -113313.6107 1170.5299 0.6519 0.0000 35070.6047 -53049.5194 307.2668 -88120.1241 -52862.1078 308.7893 -11682.9803 58.3684 454578.2746 -5.4481 -1.9790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3331000 WRITING COORDINATES TO DCD FILE AT STEP 3331000 WRITING COORDINATES TO RESTART FILE AT STEP 3331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3331000 FINISHED WRITING RESTART VELOCITIES SMD 3331100 -23.5851 -8.67598 -27.2933 0 0 -44.4475 PRESSURE: 3331100 -11050.4 -42.3293 -5.47658 -42.3293 -10843.5 -133.683 13.063 -131.241 -12796.7 GPRESSURE: 3331100 983.946 -45.399 14.4261 -100.665 810.507 -71.4918 65.7696 78.1344 -776.038 PRESSAVG: 3331100 670.599 -2.44666 -87.6366 -2.44666 497.595 27.3085 -73.6213 29.6292 -1177.29 GPRESSAVG: 3331100 669.527 6.31059 -86.8684 -0.105696 517.105 25.4683 -78.1492 28.3709 -1184.48 ENERGY: 3331100 6351.2515 12150.0108 5010.5502 244.9327 -113496.3068 1377.8703 1.2344 0.0000 35258.8838 -53101.5731 308.9164 -88360.4569 -52916.0113 308.4445 -11563.5107 339.4715 453943.7637 -3.0309 0.7158 SMD 3331200 -23.7011 -8.55196 -26.828 0 0 -76.8417 PRESSURE: 3331200 -11577.7 -175.576 145.042 -175.576 -11262 213.338 169.368 223.54 -12941.6 GPRESSURE: 3331200 548.595 -145.239 105.028 -132.447 745.212 99.0884 71.3216 228.282 -817.967 PRESSAVG: 3331200 651.889 -27.1301 60.2825 -27.1301 527.524 55.0629 82.665 64.5953 -1172.06 GPRESSAVG: 3331200 657.994 -28.6177 51.9785 -31.3379 527.629 46.8622 90.4727 66.3237 -1177.53 ENERGY: 3331200 6409.4897 12188.8772 5076.1419 241.3321 -113236.4393 1136.4343 2.7775 0.0000 35267.1054 -52914.2812 308.9884 -88181.3866 -52728.1511 309.0034 -11927.1272 158.6131 455058.9935 2.4501 2.6974 SMD 3331300 -23.6774 -8.21164 -26.4206 0 0 -105.222 PRESSURE: 3331300 -11166.1 -286.4 169.917 -286.4 -11687.3 52.2451 193.114 61.5962 -13143.8 GPRESSURE: 3331300 941.99 -140.496 287.083 -176.137 528.324 20.0203 318.657 105.212 -991.604 PRESSAVG: 3331300 707.953 -21.9686 72.4401 -21.9686 391.402 72.6587 101.074 81.4726 -1094.49 GPRESSAVG: 3331300 712.17 -22.6046 75.5283 -21.3369 392.87 80.0863 94.7155 81.421 -1087.29 ENERGY: 3331300 6386.5209 12195.0263 5061.5452 248.7806 -113213.7264 1207.2034 1.9542 0.0000 35281.7201 -52830.9757 309.1165 -88112.6958 -52645.8510 308.9866 -11999.0807 159.5700 454842.6210 1.6202 5.9157 SMD 3331400 -23.5872 -8.17002 -26.718 0 0 -84.6288 PRESSURE: 3331400 -11669.7 15.2357 57.8081 15.2357 -12462.7 182.181 86.3852 185.652 -13984.7 GPRESSURE: 3331400 568.274 -190.585 119.473 -265.541 313.731 114.475 104.08 94.1846 -1699.05 PRESSAVG: 3331400 748.256 22.0521 23.8915 22.0521 384.285 112.51 43.6328 120.817 -1131.84 GPRESSAVG: 3331400 745.581 18.5684 27.5162 20.2346 381.719 101.205 53.3386 120.064 -1128.26 ENERGY: 3331400 6524.1150 12315.2941 5076.9580 246.2865 -113151.0729 1052.6176 0.9758 0.0000 35177.2191 -52757.6067 308.2009 -87934.8258 -52579.0482 309.4768 -12705.7112 -272.3502 455779.8712 0.2342 -0.3208 SMD 3331500 -23.6211 -8.53158 -27.2646 0 0 -46.7162 PRESSURE: 3331500 -12004.8 307.94 -37.6967 307.94 -12363.1 -93.5441 -19.66 -85.7526 -14010.6 GPRESSURE: 3331500 635.52 219.611 16.8995 180.578 543.573 -69.4746 125.489 -71.3978 -1701.73 PRESSAVG: 3331500 712.153 -5.98356 49.5919 -5.98356 488.87 187.307 73.5413 194.084 -1060.89 GPRESSAVG: 3331500 703.065 -5.19147 49.2247 4.28252 496.668 193.707 72.0951 200.259 -1068.82 ENERGY: 3331500 6443.5057 12265.0394 5064.3617 238.8550 -113191.6782 1097.8931 0.9001 0.0000 35293.4572 -52787.6661 309.2193 -88081.1233 -52608.3861 309.6345 -12792.8474 -174.2124 455944.5844 46.7115 43.6389 SMD 3331600 -23.8191 -8.24971 -26.9192 0 0 -70.7823 PRESSURE: 3331600 -11303.1 110.995 28.9704 110.995 -12538.6 56.1018 40.5954 61.098 -13715 GPRESSURE: 3331600 580.116 -147.825 40.4067 160.746 78.3975 15.3509 -81.0786 66.0253 -1669.62 PRESSAVG: 3331600 741.832 38.0406 83.856 38.0406 405.816 109.055 100.072 113.001 -1201.09 GPRESSAVG: 3331600 744.162 48.3612 73.2469 24.5807 394.25 104.902 99.2211 111.035 -1212.05 ENERGY: 3331600 6431.2244 12351.7812 5088.5457 250.6037 -113620.7797 1424.7649 1.3095 0.0000 35252.9557 -52819.5946 308.8645 -88072.5504 -52631.7735 310.0616 -12518.9044 -337.0339 455987.3453 -17.8132 -24.5474 SMD 3331700 -23.3328 -8.20839 -26.3744 0 0 -108.709 PRESSURE: 3331700 -10945.8 -67.511 -3.09444 -67.511 -11700.2 323.835 14.9105 333.765 -13330.5 GPRESSURE: 3331700 952.843 -128.497 -101.487 -114.659 893.594 565.029 -2.08288 237.819 -1023.6 PRESSAVG: 3331700 872.046 -47.2289 -8.68315 -47.2289 364.646 96.9613 6.10064 105.57 -1174.49 GPRESSAVG: 3331700 868.727 -56.3128 -0.334592 -31.2617 359.393 104.707 10.6721 96.5274 -1166.35 ENERGY: 3331700 6429.4054 12151.2150 5090.1545 233.5662 -113370.3005 1378.4645 0.8146 0.0000 35283.3162 -52803.3643 309.1305 -88086.6805 -52616.5183 309.9161 -11992.1664 274.2777 454365.2637 20.7336 20.5902 SMD 3331800 -23.217 -8.22267 -26.0411 0 0 -131.937 PRESSURE: 3331800 -11430.2 -215.341 79.6457 -215.341 -12306.6 -184.17 94.4504 -181.409 -13385.4 GPRESSURE: 3331800 439.823 57.7681 92.117 48.8322 17.6475 -152.373 -7.03771 -367.126 -1281.65 PRESSAVG: 3331800 878.741 -130.839 -4.97334 -130.839 402.586 -60.6236 9.42401 -55.9477 -1221.19 GPRESSAVG: 3331800 882.826 -124.632 -1.87517 -134.823 400.193 -63.3474 -2.71956 -47.6244 -1214.37 ENERGY: 3331800 6435.6161 12193.1783 5098.9999 253.1492 -113187.8613 1239.4289 0.7883 0.0000 35292.1543 -52674.5463 309.2079 -87966.7006 -52493.0169 310.0364 -12374.0561 -274.7273 454299.7310 20.0444 22.8833 SMD 3331900 -23.2758 -8.02228 -26.2339 0 0 -118.606 PRESSURE: 3331900 -10995.2 -277.586 49.9616 -277.586 -11065.4 313.161 69.5468 321.261 -12880.4 GPRESSURE: 3331900 987.319 -108.791 -209.836 -103.513 1047.37 41.3985 29.6029 -29.4449 -639.007 PRESSAVG: 3331900 751.343 -7.16836 11.2656 -7.16836 447.972 -78.2365 29.9144 -70.823 -1194.07 GPRESSAVG: 3331900 757.382 -3.81378 1.52514 -21.2292 447.861 -76.1809 29.912 -78.1982 -1199.11 ENERGY: 3331900 6374.7398 12188.8607 5082.9874 237.8319 -113372.3825 1265.1195 2.0041 0.0000 35556.0859 -52664.7530 311.5203 -88220.8390 -52473.0181 310.3400 -11646.9952 465.2264 453258.3919 1.7497 2.0431 SMD 3332000 -23.2789 -8.16767 -26.7072 0 0 -85.791 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3332000 -11311 59.6829 -59.3482 59.6829 -12268.8 8.07516 -36.2789 15.4896 -13423 GPRESSURE: 3332000 681.959 95.4449 191.718 -136.117 77.2174 -54.5077 192.576 -6.44707 -1381.22 PRESSAVG: 3332000 776.147 62.63 -6.8772 62.63 492.043 -27.2105 18.6961 -21.973 -1177.2 GPRESSAVG: 3332000 770.428 36.5955 -8.67466 70.5216 503.338 -30.695 16.453 -12.6288 -1176.65 TIMING: 3332000 CPU: 77535, 0.0234203/step Wall: 77535, 0.0234203/step, 17.3571 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3332000 6504.5064 12256.0250 5055.3067 242.4672 -113034.1472 945.2363 1.6861 0.0000 35315.2920 -52713.6275 309.4106 -88028.9195 -52530.2472 310.2509 -12334.2727 -207.3486 454284.0156 30.3297 32.3738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3332000 WRITING COORDINATES TO DCD FILE AT STEP 3332000 WRITING COORDINATES TO RESTART FILE AT STEP 3332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3332000 FINISHED WRITING RESTART VELOCITIES SMD 3332100 -23.6398 -8.07558 -26.8307 0 0 -77.2849 PRESSURE: 3332100 -11579.4 248.852 -98.6503 248.852 -11606.5 -135.637 -94.827 -131.175 -12616.6 GPRESSURE: 3332100 809.673 98.1499 153.637 144.335 655.16 -56.8043 19.6447 -33.4523 -402.017 PRESSAVG: 3332100 748.756 5.1715 -12.0472 5.1715 434.441 -14.6018 2.23943 -8.91014 -1247.41 GPRESSAVG: 3332100 755.921 21.0769 -15.1517 10.3033 430.626 -8.95508 0.789638 -15.6878 -1246.36 ENERGY: 3332100 6499.5301 12211.0085 5064.0560 245.9452 -113371.5481 1275.1290 1.2661 0.0000 35233.4351 -52841.1780 308.6934 -88074.6131 -52659.7734 309.3784 -11934.1658 354.2718 454111.3099 -21.4057 -19.9384 SMD 3332200 -23.8443 -8.21302 -26.9239 0 0 -70.8737 PRESSURE: 3332200 -11841.7 94.7413 143.134 94.7413 -12007.9 148.7 152.229 153.522 -13656.6 GPRESSURE: 3332200 452.382 87.5363 -1.43366 83.2458 136.122 138.542 15.2685 168.854 -1400.14 PRESSAVG: 3332200 677.702 47.7412 -50.6306 47.7412 513.38 -23.0709 -39.4493 -19.456 -1121.04 GPRESSAVG: 3332200 672.024 51.8271 -43.3846 38.4275 504.76 -30.2619 -39.0139 -8.99897 -1118.61 ENERGY: 3332200 6405.7974 12353.6531 5039.2064 237.2626 -113354.7329 1224.2103 2.2819 0.0000 35225.6807 -52866.6404 308.6255 -88092.3211 -52676.8135 309.3809 -12502.0754 -270.5456 455422.8385 23.3485 19.3908 LDB: ============= START OF LOAD BALANCING ============== 77584.1 LDB: ============== END OF LOAD BALANCING =============== 77584.1 SMD 3332300 -23.6897 -8.54033 -26.6341 0 0 -91.0817 PRESSURE: 3332300 -11797.1 -85.9401 -82.3085 -85.9401 -12604.9 -139.73 -65.8374 -125.738 -13586.9 GPRESSURE: 3332300 491.943 -70.4443 -188.507 -173.701 -115.754 -109.078 60.6371 -86.348 -1586.63 PRESSAVG: 3332300 781.207 51.0359 -89.0258 51.0359 410.88 105.421 -82.9375 113.323 -1173.26 GPRESSAVG: 3332300 780.076 57.484 -89.4385 50.6761 415.402 104.961 -67.0771 117.364 -1175.36 ENERGY: 3332300 6438.8376 12300.5522 5048.5279 238.9192 -113301.8840 1216.3140 1.9932 0.0000 35127.7822 -52928.9577 307.7678 -88056.7399 -52747.8661 309.3268 -12662.9592 -403.4817 455552.6768 6.2755 6.7077 LDB: ============= START OF LOAD BALANCING ============== 77586.4 LDB: TIME 77586.4 LOAD: AVG 1.54435 MAX 1.58502 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26108 LDB: TIME 77586.4 LOAD: AVG 1.54435 MAX 1.58502 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26108 LDB: ============== END OF LOAD BALANCING =============== 77586.4 SMD 3332400 -23.6089 -8.43341 -27.4418 0 0 -35.0317 PRESSURE: 3332400 -11484.6 -150.68 -29.5596 -150.68 -12087.5 144.144 -4.68242 159.673 -12554.7 GPRESSURE: 3332400 693.934 -111.903 71.1805 -97.6449 463.374 65.2733 171.279 174.58 -775.037 PRESSAVG: 3332400 651.281 4.68186 -57.3003 4.68186 368.354 126.426 -31.7533 143.085 -1013.68 GPRESSAVG: 3332400 657.266 -1.23558 -56.0613 -1.44093 374.374 128.441 -46.9171 130.915 -1021.77 ENERGY: 3332400 6485.8796 12271.7870 5043.8209 229.8152 -113395.0589 1343.7168 2.5403 0.0000 35098.7673 -52918.7317 307.5136 -88017.4990 -52735.2689 308.8031 -12042.2427 127.4237 455432.3085 1.9834 3.2899 SMD 3332500 -24.0501 -8.27173 -27.2783 0 0 -46.4632 PRESSURE: 3332500 -10976.3 -269.657 -107.145 -269.657 -12278.7 -22.2326 -86.5245 -14.8065 -13221.8 GPRESSURE: 3332500 1215.47 -84.9779 65.7242 -96.7583 242.175 -67.0399 54.2176 132.979 -1138.6 PRESSAVG: 3332500 724.726 3.00806 -87.198 3.00806 304.376 133.557 -62.321 146.696 -1080.11 GPRESSAVG: 3332500 722.119 5.35072 -78.3845 9.91042 308.604 130.177 -52.4592 143.534 -1080.09 ENERGY: 3332500 6407.9852 12267.9281 5069.8390 253.3892 -113787.8750 1550.0322 2.6480 0.0000 35460.0472 -52776.0061 310.6789 -88236.0533 -52582.8529 309.4437 -12158.9406 106.3490 454917.2856 -17.0032 -16.4572 SMD 3332600 -24.0564 -8.27172 -27.41 0 0 -37.377 PRESSURE: 3332600 -11064.7 -204.518 -84.2107 -204.518 -12168.5 87.2742 -66.9471 91.3459 -12886.4 GPRESSURE: 3332600 1150.68 -322.975 51.1732 -0.340253 411.752 138.631 11.5993 259.248 -581.906 PRESSAVG: 3332600 785.553 25.5435 26.8905 25.5435 315.626 128.615 46.5364 132.659 -1164.16 GPRESSAVG: 3332600 777.589 20.9193 19.1692 16.5192 320.185 130.816 42.2753 137.521 -1151.69 ENERGY: 3332600 6480.9226 12314.8301 5057.8479 239.2472 -113710.9943 1513.3930 2.5182 0.0000 35295.4716 -52806.7638 309.2370 -88102.2353 -52628.1473 310.1382 -12039.8599 326.8433 453773.7671 -20.9952 -17.9726 SMD 3332700 -23.8598 -8.00511 -27.5015 0 0 -31.0889 PRESSURE: 3332700 -11146.2 6.0415 -374.86 6.0415 -12363.4 -173.511 -357.269 -165.214 -12935.6 GPRESSURE: 3332700 830.179 68.7128 -140.611 -65.2871 77.2731 6.83458 -0.934435 89.3305 -1015.09 PRESSAVG: 3332700 789.774 8.25337 -4.20121 8.25337 322.41 56.9161 15.6133 62.2923 -1024.44 GPRESSAVG: 3332700 801.426 7.1155 -3.63137 16.0586 310.403 54.5364 15.9298 69.8342 -1028.32 ENERGY: 3332700 6476.8754 12328.6848 5108.3943 235.4888 -113055.1969 987.4810 1.4637 0.0000 35094.1054 -52822.7036 307.4727 -87916.8089 -52635.7992 310.1181 -12148.4022 -35.8794 454916.1004 29.2474 27.8365 SMD 3332800 -23.245 -8.01089 -26.8726 0 0 -74.8566 PRESSURE: 3332800 -11786.8 35.8113 160.451 35.8113 -12281 446.892 181.306 445.484 -13249.6 GPRESSURE: 3332800 467.449 84.4998 203.406 -39.3777 474.054 346.824 122.13 255.315 -947.486 PRESSAVG: 3332800 630.805 14.5656 34.4858 14.5656 309.893 155.3 55.6232 158.645 -982.137 GPRESSAVG: 3332800 628.522 24.5986 35.6676 9.8735 313.653 160.719 56.1546 155.8 -983.196 ENERGY: 3332800 6540.3647 12201.5214 5102.5739 252.7103 -113639.7924 1410.2077 2.2110 0.0000 35334.6229 -52795.5805 309.5800 -88130.2034 -52611.2587 309.6175 -12439.1223 -1.9946 455013.5327 -13.8132 -13.6736 SMD 3332900 -23.0209 -8.13364 -26.6442 0 0 -90.798 PRESSURE: 3332900 -11583 -94.082 179.345 -94.082 -12351.9 -49.6789 190.433 -52.1428 -13322.7 GPRESSURE: 3332900 652.958 -129.978 126.657 -197.612 106.876 -127.134 47.91 26.8852 -1187.19 PRESSAVG: 3332900 674.01 -29.9209 47.1704 -29.9209 423.568 107.279 66.8036 104.691 -1166.03 GPRESSAVG: 3332900 673.344 -38.8569 44.9153 -19.7158 424.146 104.878 65.7148 97.7308 -1169.34 ENERGY: 3332900 6481.5877 12359.1760 5041.3671 257.4077 -113354.8809 1149.0700 1.8543 0.0000 35315.1523 -52749.2657 309.4094 -88064.4181 -52558.9076 309.8243 -12419.2183 -142.4517 456541.7326 -22.8158 -23.9513 SMD 3333000 -23.5508 -8.10562 -26.8986 0 0 -73.1913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3333000 -11132.4 411.299 222.625 411.299 -12094.1 61.8648 228.882 62.8171 -13455.1 GPRESSURE: 3333000 712.867 98.316 191.006 111.303 132.842 -55.3981 140.453 -84.4856 -1378.59 PRESSAVG: 3333000 779.964 18.6886 121.44 18.6886 496.562 100.083 129.52 99.1026 -1231.96 GPRESSAVG: 3333000 779.739 15.682 114.876 18.6507 488.721 100.67 138.145 100.635 -1238.47 TIMING: 3333000 CPU: 77558.4, 0.0233747/step Wall: 77558.4, 0.0233747/step, 17.3168 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3333000 6403.6023 12291.4147 5055.3668 250.1762 -113485.5236 1392.3042 2.9420 0.0000 35352.7994 -52736.9180 309.7392 -88089.7173 -52548.8899 310.3762 -12227.1868 -177.6268 455514.2403 14.8551 9.9979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3333000 WRITING COORDINATES TO DCD FILE AT STEP 3333000 WRITING COORDINATES TO RESTART FILE AT STEP 3333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3333000 FINISHED WRITING RESTART VELOCITIES SMD 3333100 -23.2724 -8.18357 -26.808 0 0 -79.5543 PRESSURE: 3333100 -11938.9 -85.386 526.649 -85.386 -11978.1 -234.002 533.192 -234.241 -13053.3 GPRESSURE: 3333100 292.447 -5.98095 287.585 -80.4998 372.744 -84.0025 377.156 -277.169 -1064.78 PRESSAVG: 3333100 720.504 56.7111 149.94 56.7111 479.007 9.97262 153.31 9.35637 -1157 GPRESSAVG: 3333100 721.34 65.603 150.566 47.0224 478.604 6.43614 150.275 20.7206 -1152.74 ENERGY: 3333100 6407.8720 12213.5181 5094.4348 250.8274 -113490.0730 1291.3215 2.1342 0.0000 35412.9950 -52816.9701 310.2666 -88229.9651 -52626.8329 310.3306 -12323.4144 -133.1954 455677.2198 14.1710 15.7343 SMD 3333200 -23.6908 -7.88982 -26.8041 0 0 -79.8972 PRESSURE: 3333200 -11050.1 -127.991 459.229 -127.991 -11928.6 139.431 465.919 145.959 -13128.2 GPRESSURE: 3333200 821.777 -278.824 445.167 -178.075 274.944 96.1749 298.314 229.492 -1010.06 PRESSAVG: 3333200 720.674 20.416 163.516 20.416 495.63 41.1024 172.939 47.7166 -1200.17 GPRESSAVG: 3333200 717.419 20.1085 171.517 14.1373 495.891 47.0638 167.811 32.9034 -1195.11 ENERGY: 3333200 6513.0851 12275.6088 5068.5941 256.5556 -113413.4339 1357.9429 1.3603 0.0000 35149.5179 -52790.7692 307.9582 -87940.2871 -52608.8060 309.3809 -12035.6497 28.8866 456901.7537 5.3774 6.0666 SMD 3333300 -23.9047 -7.92489 -26.8644 0 0 -75.7706 PRESSURE: 3333300 -11077.9 -453.924 260.089 -453.924 -10844.2 -126.773 262.469 -119.387 -13063.1 GPRESSURE: 3333300 1149.13 -295.93 192.369 -247.746 921.106 25.1124 -4.97236 -338.979 -678.257 PRESSAVG: 3333300 675.594 13.3652 114.973 13.3652 503.742 -9.36632 121.611 -4.28614 -1214.44 GPRESSAVG: 3333300 681.516 12.6264 104.43 26.0826 508.533 -13.0519 132.236 3.8827 -1214.22 ENERGY: 3333300 6345.1648 12216.6342 5109.2909 252.8854 -113708.4563 1533.7435 0.7069 0.0000 35428.9546 -52821.0761 310.4065 -88250.0307 -52625.5810 309.3299 -11661.7154 463.9934 456026.2269 -11.7010 -8.0578 SMD 3333400 -23.8781 -7.94721 -26.5447 0 0 -98.0587 PRESSURE: 3333400 -11943 166.827 270.919 166.827 -11267 284.01 266.019 283.272 -13846.5 GPRESSURE: 3333400 389.485 179.962 279.384 268.228 704.064 212.77 84.0699 68.1795 -1528.52 PRESSAVG: 3333400 703.885 17.0608 147.932 17.0608 599.556 9.76543 145.924 15.0172 -1288.44 GPRESSAVG: 3333400 706.906 11.7221 156.859 19.1017 594.241 9.45193 136.892 7.58525 -1285.23 ENERGY: 3333400 6428.7986 12302.5670 5118.2910 235.4830 -113394.8030 1191.9000 0.7444 0.0000 35269.7533 -52847.2658 309.0116 -88117.0191 -52655.0323 309.7877 -12352.1827 -144.9919 457005.8425 5.0008 5.3070 SMD 3333500 -23.7328 -8.41202 -26.1529 0 0 -125.347 PRESSURE: 3333500 -11553.3 -56.9856 264.01 -56.9856 -11181.8 124.494 256.331 114.593 -13359.9 GPRESSURE: 3333500 1041.25 101.901 71.532 -20.4665 1113.92 73.2748 256.586 35.0911 -897.933 PRESSAVG: 3333500 569.731 79.5881 111.358 79.5881 620.806 -41.4402 104.317 -46.132 -1256.65 GPRESSAVG: 3333500 570.812 82.7217 107.421 78.0807 626.64 -34.3027 101.858 -49.1131 -1267.52 ENERGY: 3333500 6423.2876 12251.7996 5094.9727 244.9805 -113827.4143 1583.3034 1.5960 0.0000 35413.1775 -52814.2970 310.2682 -88227.4745 -52631.6776 310.0195 -12031.6485 419.0813 454778.7321 -22.0369 -23.3552 SMD 3333600 -23.7072 -8.51256 -26.165 0 0 -124.575 PRESSURE: 3333600 -11612.1 -159.357 -27.0178 -159.357 -11237.2 105.367 -23.4518 92.5793 -13176.9 GPRESSURE: 3333600 613.322 15.053 140.814 -117.424 497.872 27.9243 -14.1698 -80.2139 -1110.41 PRESSAVG: 3333600 599.355 -58.982 116.563 -58.982 651.487 81.6693 117.452 72.5294 -1193.83 GPRESSAVG: 3333600 584.67 -65.0641 108.206 -53.6493 649.158 80.0794 121.675 80.2869 -1192.4 ENERGY: 3333600 6352.3732 12217.3277 5063.6440 258.5810 -113249.6615 1163.3160 1.8067 0.0000 35481.5232 -52711.0897 310.8670 -88192.6129 -52529.2679 309.3228 -12008.7375 0.2619 455715.8531 19.0034 13.8085 SMD 3333700 -23.5251 -8.18604 -26.8041 0 0 -80.2438 PRESSURE: 3333700 -11186.6 27.0855 199.765 27.0855 -11224.7 -27.5483 212.509 -34.6837 -13576.7 GPRESSURE: 3333700 823.433 75.2688 224.951 125.222 608.703 -114.289 178.99 -47.8277 -1659.69 PRESSAVG: 3333700 632.918 47.691 35.3476 47.691 587.34 125.565 41.1306 113.562 -1120.71 GPRESSAVG: 3333700 628.075 57.5677 41.4178 30.7792 595.807 127.897 33.0676 113.031 -1114.81 ENERGY: 3333700 6328.6224 12209.2519 5066.4610 242.5468 -113090.5951 1146.7682 3.2581 0.0000 35318.2437 -52775.4429 309.4365 -88093.6866 -52581.0632 310.0973 -11995.9867 -75.8516 456946.3398 33.1828 36.3562 SMD 3333800 -23.4502 -8.24758 -26.5999 0 0 -94.4962 PRESSURE: 3333800 -11481.2 247.82 -20.8864 247.82 -11320 -52.2044 -17.3382 -57.8607 -13154.4 GPRESSURE: 3333800 709.618 225.68 83.2856 53.8918 853.35 -66.0682 -105.55 -253.768 -1106.31 PRESSAVG: 3333800 577.527 -64.4795 7.57144 -64.4795 629.092 58.0326 17.5309 51.9751 -1198.95 GPRESSAVG: 3333800 597.516 -68.3602 11.3258 -52.1352 618.215 55.0409 30.0604 51.2882 -1201.75 ENERGY: 3333800 6348.3231 12362.9762 5058.6289 242.2624 -113661.6865 1502.3323 3.3196 0.0000 35366.3932 -52777.4508 309.8583 -88143.8440 -52584.4119 309.4590 -11985.2277 152.2191 455426.3789 2.5573 4.6601 SMD 3333900 -23.3028 -8.01911 -26.5411 0 0 -98.6546 PRESSURE: 3333900 -11567.6 -535.71 14.0769 -535.71 -11750.2 -604.004 16.1638 -613.869 -13201.3 GPRESSURE: 3333900 824.301 -383.791 30.9162 -373.873 687.384 -324.789 137.49 -419.295 -1118.41 PRESSAVG: 3333900 647.299 -27.788 7.61482 -27.788 599.106 -46.1573 16.0295 -52.4158 -1224.79 GPRESSAVG: 3333900 645.374 -39.3639 11.3139 -30.7542 607.965 -28.7839 6.12443 -53.0424 -1227.92 ENERGY: 3333900 6383.2482 12226.0615 5021.2598 253.1319 -113271.0927 1260.5347 2.0045 0.0000 35353.1317 -52771.7204 309.7422 -88124.8521 -52583.5491 310.3137 -12173.0429 131.0921 456293.3631 7.2042 8.4740 SMD 3334000 -22.9081 -7.75017 -26.8163 0 0 -79.6009 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3334000 -11795.7 -305.065 -273.823 -305.065 -11706.8 -584.667 -261.996 -595.992 -12993.2 GPRESSURE: 3334000 589.4 -115.31 -19.7508 -119.664 447.958 -154.29 -81.9017 -290.007 -874.345 PRESSAVG: 3334000 670.752 -73.4511 -25.2988 -73.4511 482.074 -58.792 -19.8001 -70.6321 -1175.23 GPRESSAVG: 3334000 667.168 -55.0369 -28.3609 -74.892 477.408 -64.3281 -10.9578 -70.2981 -1171.66 TIMING: 3334000 CPU: 77581.7, 0.0233542/step Wall: 77581.7, 0.0233542/step, 17.295 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3334000 6448.7148 12258.4192 5036.9847 255.4924 -113371.5757 1415.9095 1.1314 0.0000 35234.4900 -52720.4335 308.7027 -87954.9236 -52525.7173 309.7566 -12165.1946 54.3377 456018.8143 -7.4695 -9.0283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3334000 WRITING COORDINATES TO DCD FILE AT STEP 3334000 WRITING COORDINATES TO RESTART FILE AT STEP 3334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3334000 FINISHED WRITING RESTART VELOCITIES SMD 3334100 -23.2191 -8.12257 -26.3978 0 0 -108.747 PRESSURE: 3334100 -11759.2 29.1758 -333.945 29.1758 -11831.9 -263.653 -322.144 -280.701 -13391.1 GPRESSURE: 3334100 465.745 53.957 -261.945 70.1205 456.361 36.768 -186.001 -164.513 -1160.53 PRESSAVG: 3334100 742.196 -46.7604 -75.3811 -46.7604 495.985 -37.9052 -67.4684 -52.4668 -1211.79 GPRESSAVG: 3334100 744.768 -61.7 -83.6862 -39.3752 501.977 -55.0585 -71.9571 -58.3146 -1211.33 ENERGY: 3334100 6401.1297 12157.9324 5105.4738 244.7862 -113222.0205 1088.3318 2.7175 0.0000 35446.4949 -52775.1542 310.5601 -88221.6491 -52598.1503 309.6044 -12327.3877 -79.4758 457150.9720 8.7979 11.8058 SMD 3334200 -22.9621 -7.88956 -26.8601 0 0 -76.6983 PRESSURE: 3334200 -11441.8 93.8873 36.9255 93.8873 -11240.3 -226.764 42.4345 -238.371 -13188.5 GPRESSURE: 3334200 937.467 198.533 -39.1509 86.771 826.633 -153.7 121.72 -71.8745 -1061.54 PRESSAVG: 3334200 621.521 75.1934 -120.234 75.1934 561.751 -30.8329 -110.255 -47.6703 -1217.99 GPRESSAVG: 3334200 613.651 85.292 -122.357 65.6611 566.091 -32.5061 -105.3 -42.7765 -1217.78 ENERGY: 3334200 6397.6015 12373.5507 5046.7548 236.2866 -113532.4944 1443.9037 2.1733 0.0000 35232.8706 -52799.3531 308.6885 -88032.2237 -52620.0488 310.2586 -11956.8467 234.1871 455626.0906 -11.5722 -12.6782 SMD 3334300 -22.7349 -8.23095 -26.8328 0 0 -78.6609 PRESSURE: 3334300 -11428.7 -122.483 -107.613 -122.483 -11634 -212.984 -86.5027 -208.12 -13311.7 GPRESSURE: 3334300 843.4 -154.17 -11.2296 42.4604 531.282 65.7308 33.6609 107.304 -1146.28 PRESSAVG: 3334300 621.653 38.3247 -16.229 38.3247 454.391 -113.503 -6.16008 -113.794 -1041.72 GPRESSAVG: 3334300 629.274 42.0265 -7.64416 45.3469 439.722 -96.0746 -13.2484 -104.864 -1043.83 ENERGY: 3334300 6367.4301 12314.5787 5108.3210 240.4840 -113275.0798 1116.8884 1.9254 0.0000 35347.2491 -52778.2031 309.6906 -88125.4521 -52591.1233 309.9036 -12124.7836 76.1341 456633.0447 11.4428 8.3885 SMD 3334400 -23.0107 -8.37973 -26.6257 0 0 -93.1208 PRESSURE: 3334400 -11612.5 166.722 -93.7325 166.722 -11824 -270.968 -80.0933 -260.719 -12899.3 GPRESSURE: 3334400 709.908 -155.225 -136.67 18.4892 261.425 -131.908 -48.304 -229.802 -935.755 PRESSAVG: 3334400 689.595 69.0787 52.9848 69.0787 423.654 -108.136 68.3188 -100.615 -1156.92 GPRESSAVG: 3334400 689.834 65.0134 54.8822 64.8677 425.96 -116.813 66.8002 -106.465 -1155.56 ENERGY: 3334400 6428.9540 12317.0643 5069.5096 235.8931 -113465.4686 1301.6755 2.3415 0.0000 35309.3790 -52800.6515 309.3588 -88110.0306 -52607.1013 309.6923 -12111.9005 11.8594 457176.3167 -14.5586 -13.2564 SMD 3334500 -22.8888 -8.10265 -26.4091 0 0 -108.243 PRESSURE: 3334500 -11930.7 3.00647 -28.3436 3.00647 -12041.4 -457.657 0.256945 -449.937 -13095.4 GPRESSURE: 3334500 407.532 -31.5477 35.2719 -162.4 74.9026 -275.392 -78.4942 -380.14 -1158.35 PRESSAVG: 3334500 756.364 53.5219 -2.12397 53.5219 371.656 -229.428 18.185 -220.492 -1099.22 GPRESSAVG: 3334500 749.895 48.2382 -9.51969 59.5466 383.059 -226.172 15.9643 -216.873 -1106.1 ENERGY: 3334500 6416.7099 12306.9139 5035.9599 247.1661 -113214.3534 1188.5567 1.9743 0.0000 35158.0894 -52858.9833 308.0333 -88017.0726 -52678.8133 309.2222 -12355.8510 -225.3061 457454.3968 9.6018 8.9527 SMD 3334600 -22.8895 -8.26369 -26.426 0 0 -107.14 PRESSURE: 3334600 -11824.7 184.558 153.947 184.558 -11672.2 -25.804 178.207 -22.7246 -12946.4 GPRESSURE: 3334600 865.572 119.428 -99.0123 111.32 755.008 87.5805 45.3591 112.135 -579.151 PRESSAVG: 3334600 717.908 25.3337 -58.6506 25.3337 453.872 -246.494 -31.1026 -240.651 -1192.68 GPRESSAVG: 3334600 716.979 26.8212 -60.8945 23.5928 447.684 -255.365 -29.2581 -244.405 -1185.98 ENERGY: 3334600 6428.0266 12447.5983 5046.0844 233.0096 -113701.6377 1452.8954 1.0323 0.0000 35197.0901 -52895.9010 308.3750 -88092.9911 -52712.6329 309.2417 -12147.7884 347.1427 455885.8737 -6.9673 -7.1051 SMD 3334700 -23.1582 -8.20882 -26.6798 0 0 -89.5735 PRESSURE: 3334700 -11422.1 192.725 163.294 192.725 -11481.8 324.334 188.691 324.493 -13334 GPRESSURE: 3334700 1026.94 230.518 120.628 190.708 708.106 406.085 57.1649 235.467 -1132.33 PRESSAVG: 3334700 729.523 108.349 89.6045 108.349 513.891 -96.2536 112.172 -95.3111 -1215.89 GPRESSAVG: 3334700 729.418 112.547 92.1536 105.923 518.514 -95.6013 111.715 -105.31 -1216.57 ENERGY: 3334700 6393.0719 12295.0611 5055.4236 258.2961 -113540.2715 1386.9426 1.7930 0.0000 35237.2759 -52912.4071 308.7271 -88149.6830 -52723.6649 309.5553 -12079.3027 200.9072 456519.5475 9.1748 10.4550 SMD 3334800 -23.5788 -8.06403 -26.6049 0 0 -94.8428 PRESSURE: 3334800 -11060 452.332 155.761 452.332 -11634.9 -207.142 187.58 -203.143 -13039.4 GPRESSURE: 3334800 859.046 451.001 -71.0854 234.068 663.201 -189.213 -137.62 -207.339 -848.915 PRESSAVG: 3334800 799.633 40.8917 -53.9782 40.8917 385.148 -112.835 -25.3083 -112.043 -1148.6 GPRESSAVG: 3334800 807.21 31.3211 -55.9714 44.6207 385.117 -111.589 -20.8771 -112.028 -1152.08 ENERGY: 3334800 6445.9214 12216.9865 5103.3659 235.6662 -113390.4975 1283.8488 3.6356 0.0000 35187.8640 -52913.2090 308.2942 -88101.0730 -52726.3114 309.3135 -11911.4278 224.4439 457614.1339 12.0608 13.4173 SMD 3334900 -23.6539 -8.38538 -26.8495 0 0 -77.9222 PRESSURE: 3334900 -11659.3 61.2056 166.804 61.2056 -11819.2 -144.286 181.095 -145.715 -14256.6 GPRESSURE: 3334900 155.191 41.3428 166.911 212.262 431.277 -97.9468 -8.83983 -132.784 -1870.56 PRESSAVG: 3334900 687.836 93.7099 -71.3399 93.7099 504.589 -133.009 -47.1976 -131.755 -1207.11 GPRESSAVG: 3334900 683.919 95.7594 -69.8294 93.3485 511.246 -130.74 -47.0739 -120.075 -1201.37 ENERGY: 3334900 6467.7583 12283.9132 5038.7401 235.0166 -113320.4091 1346.7505 3.2760 0.0000 35046.8538 -52898.1006 307.0587 -87944.9544 -52719.5300 308.9201 -12578.3738 -428.0305 456808.6666 -4.8940 -2.0681 SMD 3335000 -23.5983 -8.34673 -27.0644 0 0 -63.0558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3335000 -11493.7 400.364 145.509 400.364 -11905.2 -281.885 154.894 -282.178 -13079.7 GPRESSURE: 3335000 834.719 209.104 42.5473 332.241 554.2 -358.634 70.9329 -53.4805 -958.226 PRESSAVG: 3335000 716.038 138.093 78.8596 138.093 426.965 -79.0315 88.7544 -80.9233 -1087.53 GPRESSAVG: 3335000 714.137 138.037 86.0821 125.077 412.937 -83.8195 87.9674 -76.1702 -1096.25 TIMING: 3335000 CPU: 77604.9, 0.0231848/step Wall: 77604.9, 0.0231848/step, 17.1632 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3335000 6403.8071 12381.9778 5145.6748 242.8324 -113624.8917 1341.8842 1.7370 0.0000 35232.3094 -52874.6691 308.6836 -88106.9785 -52685.6198 309.3782 -12159.5373 143.5640 455922.7501 18.4906 10.2751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3335000 WRITING COORDINATES TO DCD FILE AT STEP 3335000 WRITING COORDINATES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART VELOCITIES SMD 3335100 -23.6702 -8.82099 -26.5635 0 0 -97.9316 PRESSURE: 3335100 -11434.8 308.296 228.88 308.296 -11707.5 -422.867 231.308 -429.634 -12611.2 GPRESSURE: 3335100 684.711 252.514 64.5545 289.821 787.038 -214.353 82.8179 -270.277 -554.84 PRESSAVG: 3335100 673.573 72.3164 35.0641 72.3164 465.916 -111.475 42.2122 -115.211 -1129.8 GPRESSAVG: 3335100 673.479 65.6928 31.5622 80.8774 465.03 -105.668 37.8445 -120.016 -1127.22 ENERGY: 3335100 6479.3886 12391.7384 5099.1716 255.6227 -113627.2571 1504.4337 2.8465 0.0000 35072.8091 -52821.2465 307.2861 -87894.0556 -52639.8941 309.6005 -11917.8319 305.6363 454933.1338 3.2289 3.7637 SMD 3335200 -23.2499 -8.72678 -26.1874 0 0 -124.129 PRESSURE: 3335200 -11913.2 165.995 37.6503 165.995 -11831.9 -186.597 42.9528 -198.439 -13099 GPRESSURE: 3335200 287.828 186.624 99.1229 148.029 327.845 -53.3598 -50.9918 -59.3347 -1128.89 PRESSAVG: 3335200 625.337 38.5336 13.684 38.5336 460.506 -152.849 16.1681 -161.461 -1095.4 GPRESSAVG: 3335200 630.656 58.3018 29.5051 29.7845 460.39 -158.614 15.8914 -165.36 -1104.04 ENERGY: 3335200 6396.4028 12405.5500 5062.1406 240.9528 -113438.2444 1286.2687 2.8391 0.0000 35211.4570 -52832.6333 308.5009 -88044.0902 -52648.2531 309.0278 -12281.3650 -171.0721 455085.0171 -3.1851 -4.3306 SMD 3335300 -23.2933 -8.30814 -26.6652 0 0 -91.0023 PRESSURE: 3335300 -12365.5 -434.949 290.218 -434.949 -11552.3 103.308 308.261 74.8266 -12987.7 GPRESSURE: 3335300 132.781 -204.051 94.7427 -150.082 432.219 368.073 191.719 83.5986 -995.563 PRESSAVG: 3335300 586.846 44.454 26.2654 44.454 477.245 -14.8058 37.937 -34.689 -999.486 GPRESSAVG: 3335300 581.487 38.9281 2.03272 52.6964 474.077 -26.4501 42.3009 -23.3035 -985.637 ENERGY: 3335300 6533.2539 12365.1183 5007.6651 238.0307 -113317.5190 1183.4927 4.8277 0.0000 35155.1683 -52829.9622 308.0077 -87985.1306 -52644.6652 309.5153 -12301.8386 -143.5207 456134.4863 21.5350 23.3088 SMD 3335400 -23.5415 -8.35343 -26.9669 0 0 -70.1132 PRESSURE: 3335400 -12154.8 166.432 151.975 166.432 -12168.8 -761.18 164.267 -778.276 -13849.6 GPRESSURE: 3335400 417.228 -92.2986 133.453 200.374 -216.151 -387.091 221.28 -425.296 -1547.47 PRESSAVG: 3335400 620.746 77.4785 17.703 77.4785 447.701 -107.693 33.9148 -131.568 -1061.53 GPRESSAVG: 3335400 622.8 69.8952 25.8977 80.6177 449.347 -77.7533 26.5528 -148.375 -1063.66 ENERGY: 3335400 6493.1015 12380.2000 5060.1571 241.4113 -113455.8047 1193.0305 2.5555 0.0000 35261.4625 -52823.8865 308.9390 -88085.3489 -52640.4081 309.8698 -12724.4130 -448.7977 455593.6782 2.3054 2.8280 SMD 3335500 -23.5371 -8.49096 -27.2565 0 0 -50.061 PRESSURE: 3335500 -11964.3 -117.19 169.738 -117.19 -11140.8 -363.604 186.933 -374.605 -13074 GPRESSURE: 3335500 343.537 99.551 283.435 -56.986 559.421 -281.743 122.474 -178.969 -1079.97 PRESSAVG: 3335500 504.842 54.6991 18.3001 54.6991 488.357 -180.375 37.4674 -195.297 -1026.67 GPRESSAVG: 3335500 508.01 55.2678 18.9366 53.2476 489.095 -202.964 35.6626 -179.36 -1023.88 ENERGY: 3335500 6441.2099 12372.5164 5021.1700 246.7047 -113268.4121 1166.6815 2.0470 0.0000 35153.5931 -52864.4895 307.9939 -88018.0826 -52676.6749 309.6278 -12059.6993 -59.0049 456032.3031 -11.1561 -8.9235 SMD 3335600 -23.4102 -8.66623 -26.7745 0 0 -83.6213 PRESSURE: 3335600 -11504.4 353.917 -51.6967 353.917 -10466.2 -159.24 -43.3828 -159.901 -13155.1 GPRESSURE: 3335600 667.342 251.759 -30.9771 230.438 1127.67 29.952 46.4146 -18.356 -791.975 PRESSAVG: 3335600 524.625 108.757 39.8031 108.757 489.788 -34.8572 53.4489 -38.5597 -978.777 GPRESSAVG: 3335600 516.281 107.694 32.5903 112.381 494.358 -29.1777 73.3151 -41.651 -971.858 ENERGY: 3335600 6380.1449 12266.4100 5080.2573 250.1715 -113753.2239 1445.2965 1.3645 0.0000 35442.2937 -52887.2857 310.5233 -88329.5794 -52705.3469 309.7268 -11708.5832 334.3468 454230.7828 11.8789 12.9270 SMD 3335700 -23.2484 -8.38552 -26.7706 0 0 -83.9582 PRESSURE: 3335700 -12199.1 454.455 -82.6017 454.455 -11865.3 -572.001 -82.8577 -566.147 -13543.3 GPRESSURE: 3335700 371.155 303.088 -105.246 176.733 -3.32813 -423.663 -181.396 -417.649 -1362.73 PRESSAVG: 3335700 520.912 162.22 -64.1821 162.22 577.307 -180.984 -60.2612 -179.908 -1099.64 GPRESSAVG: 3335700 536.262 161.032 -59.7648 163.915 578.716 -181.626 -71.5967 -182.545 -1105.63 ENERGY: 3335700 6430.1310 12187.6308 5058.8723 240.7108 -113067.3807 824.5383 0.9898 0.0000 35448.6616 -52875.8462 310.5791 -88324.5078 -52685.5071 310.1770 -12535.8913 -331.6360 455523.8326 -0.4730 3.1164 SMD 3335800 -23.5665 -8.4487 -26.7639 0 0 -84.4955 PRESSURE: 3335800 -12284.6 272.953 -174.758 272.953 -11216.9 -94.3604 -166.58 -91.4837 -13450.7 GPRESSURE: 3335800 304.359 128.923 -146.449 116.723 954.306 -49.6253 -386.938 -10.864 -1379.27 PRESSAVG: 3335800 568.383 168.737 14.6742 168.737 525.801 -123.184 19.2803 -118.443 -1029.53 GPRESSAVG: 3335800 557.32 176.769 8.6352 162.495 527.009 -128.355 11.5045 -127.238 -1025.42 ENERGY: 3335800 6465.1822 12271.8915 5057.1452 227.4143 -113566.2645 1380.9426 1.4107 0.0000 35363.7790 -52798.4989 309.8354 -88162.2779 -52613.9693 309.6278 -12317.3827 -40.2001 455673.7778 21.5515 19.6372 SMD 3335900 -23.5217 -8.399 -27.2013 0 0 -54.1737 PRESSURE: 3335900 -12321.2 333.417 -234.212 333.417 -12008.9 -113.029 -231.689 -116.878 -13430 GPRESSURE: 3335900 258.252 23.5814 -72.4358 89.5161 470.947 6.55019 -115.332 -33.3822 -1304.75 PRESSAVG: 3335900 516.71 80.4761 -81.4139 80.4761 569.103 -38.218 -72.3044 -38.4354 -1130.7 GPRESSAVG: 3335900 512.39 66.8581 -65.544 79.8401 563.826 -28.8773 -64.4659 -34.2311 -1136.52 ENERGY: 3335900 6338.0686 12370.2197 5042.1866 233.0503 -113396.9079 1130.2923 2.3638 0.0000 35485.9264 -52794.8003 310.9056 -88280.7267 -52601.9608 310.1512 -12586.6849 -191.8488 455929.9632 -14.9634 -20.1019 SMD 3336000 -23.4344 -8.43133 -26.9628 0 0 -70.8134 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3336000 -11663.1 275.128 -92.7334 275.128 -11912.1 -141.073 -83.0768 -140.139 -13792.2 GPRESSURE: 3336000 679.695 24.4705 144.202 152.6 523.439 46.6702 -38.7673 -64.6501 -1326.63 PRESSAVG: 3336000 574.318 134.004 15.1569 134.004 458.197 -102.094 17.9656 -105.258 -1027.35 GPRESSAVG: 3336000 573.502 140.175 17.2681 131.603 456.983 -104.161 22.4251 -103.187 -1032.84 TIMING: 3336000 CPU: 77628.2, 0.0233033/step Wall: 77628.2, 0.0233033/step, 17.2444 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3336000 6521.3534 12159.1225 5086.8276 255.0343 -113335.1142 1231.4130 1.7103 0.0000 35268.1023 -52811.5510 308.9972 -88079.6532 -52629.3457 309.8247 -12455.8207 -41.1653 455526.7987 1.7200 -0.7851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3336000 WRITING COORDINATES TO DCD FILE AT STEP 3336000 WRITING COORDINATES TO RESTART FILE AT STEP 3336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3336000 FINISHED WRITING RESTART VELOCITIES SMD 3336100 -23.2666 -8.5502 -27.024 0 0 -66.6331 PRESSURE: 3336100 -11713.1 325.793 74.3901 325.793 -12192.8 -370.467 76.7001 -377.407 -13984.4 GPRESSURE: 3336100 352.567 162.212 70.8004 263.027 49.3606 -246.934 36.1558 -409.124 -1695.33 PRESSAVG: 3336100 630.015 -33.1475 19.749 -33.1475 507.827 24.8299 23.5937 20.5405 -1113.97 GPRESSAVG: 3336100 638.34 -33.4172 9.38748 -31.9619 501.284 18.7004 18.4473 21.4395 -1112.65 ENERGY: 3336100 6560.7143 12318.1355 5010.8534 228.1089 -113128.4501 906.3710 3.2113 0.0000 35324.9553 -52776.1004 309.4953 -88101.0557 -52589.4646 310.3564 -12630.1147 -431.1340 455613.9224 7.9578 8.9900 SMD 3336200 -23.1081 -8.2939 -27.0665 0 0 -63.7501 PRESSURE: 3336200 -10601.4 15.2752 -57.6634 15.2752 -11516.5 -259.448 -51.4487 -258.39 -12408 GPRESSURE: 3336200 1361.07 80.5723 -138.255 -224.703 728.989 -253.753 -15.6379 -353.223 -600.645 PRESSAVG: 3336200 598.817 22.7625 70.6204 22.7625 379.271 -51.3157 73.9706 -55.913 -1069.86 GPRESSAVG: 3336200 602.181 23.7696 64.6173 24.9638 383.858 -47.0642 74.4196 -59.5826 -1071.93 ENERGY: 3336200 6360.1137 12338.0301 5074.3856 248.1667 -113565.7084 1360.4304 2.4063 0.0000 35421.9958 -52760.1798 310.3455 -88182.1756 -52577.0844 310.3931 -11508.6202 496.4721 455114.2663 -30.5894 -28.6314 LDB: ============= START OF LOAD BALANCING ============== 77677.3 LDB: ============== END OF LOAD BALANCING =============== 77677.3 SMD 3336300 -23.2731 -8.32875 -26.6081 0 0 -95.666 PRESSURE: 3336300 -11651.9 -223.123 -291.712 -223.123 -11931.6 20.7381 -287.796 15.0166 -13156.3 GPRESSURE: 3336300 578.366 -75.1676 -322.318 -93.1629 214.816 -13.3587 -45.6732 -61.7558 -1283.72 PRESSAVG: 3336300 537.89 -57.8292 -100.513 -57.8292 456.57 -74.2355 -98.5251 -77.6496 -1029.19 GPRESSAVG: 3336300 534.124 -58.2825 -100.15 -56.3944 461.851 -74.3232 -87.4407 -79.9103 -1024.73 ENERGY: 3336300 6444.7870 12144.2787 5018.3273 276.7484 -113289.7840 1187.8766 2.9101 0.0000 35475.8915 -52738.9645 310.8177 -88214.8560 -52550.5075 309.5277 -12246.6124 -163.5129 456138.6832 -11.5774 -9.5841 LDB: ============= START OF LOAD BALANCING ============== 77679.6 LDB: TIME 77679.6 LOAD: AVG 1.54203 MAX 1.60381 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25809 LDB: TIME 77679.6 LOAD: AVG 1.54203 MAX 1.60381 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25809 LDB: ============== END OF LOAD BALANCING =============== 77679.6 SMD 3336400 -22.9748 -8.21607 -26.5707 0 0 -98.3337 PRESSURE: 3336400 -11163.3 84.9546 -8.52925 84.9546 -12176.8 -414.211 -9.24699 -422.064 -12882.7 GPRESSURE: 3336400 933.908 74.7514 154.521 207.637 143.292 -86.4808 46.7899 78.6439 -927.018 PRESSAVG: 3336400 594.061 -99.3188 -91.7189 -99.3188 562.946 -122.465 -86.3295 -125.877 -1139.21 GPRESSAVG: 3336400 596.399 -86.4594 -84.0814 -101.378 557.158 -117.679 -97.5534 -119.272 -1137.29 ENERGY: 3336400 6382.0663 12291.3912 5073.2618 247.9199 -113425.2563 1242.6844 1.6306 0.0000 35469.0411 -52717.2610 310.7577 -88186.3020 -52531.0353 310.4446 -12074.3053 50.0605 455845.8535 5.9317 5.4237 SMD 3336500 -23.1165 -8.27175 -26.7542 0 0 -85.6561 PRESSURE: 3336500 -11395.1 -115.084 -174.709 -115.084 -11897.7 -485.49 -165.094 -490.133 -12928.3 GPRESSURE: 3336500 860.36 152.164 -74.1136 310.281 584.661 -199.001 -275.285 -174.463 -794.879 PRESSAVG: 3336500 698.696 -14.6032 15.208 -14.6032 385.189 -40.0994 18.2203 -44.9453 -1014.49 GPRESSAVG: 3336500 689.762 -21.3472 14.51 -10.1805 399.014 -40.5826 17.0543 -37.9474 -1015.13 ENERGY: 3336500 6443.2110 12337.9453 5048.1557 256.5411 -113330.1105 1127.0428 1.6270 0.0000 35381.3061 -52734.2815 309.9890 -88115.5876 -52546.8656 310.2464 -12073.6893 216.7139 455889.4308 23.1302 24.5477 SMD 3336600 -23.3183 -8.02572 -26.4464 0 0 -107.111 PRESSURE: 3336600 -11709.4 115.867 5.0945 115.867 -12591.6 114.899 21.3823 118.108 -13101.9 GPRESSURE: 3336600 573.266 -11.1003 108.078 111.786 38.2785 276.536 195.963 243.199 -883.07 PRESSAVG: 3336600 604.385 -59.3662 -109.187 -59.3662 391.344 -105.705 -98.2835 -108.531 -1116.15 GPRESSAVG: 3336600 609.331 -58.3709 -107.11 -55.8907 391.098 -97.1032 -96.5728 -117.028 -1126.64 ENERGY: 3336600 6506.1802 12364.6846 5114.4658 254.5135 -113554.9294 1295.3987 1.0497 0.0000 35242.2286 -52776.4083 308.7705 -88018.6369 -52590.2796 310.1584 -12467.6713 -90.5087 455328.4960 -40.1390 -42.0713 SMD 3336700 -23.6932 -8.42312 -26.3911 0 0 -111.021 PRESSURE: 3336700 -12022.4 -193.56 14.927 -193.56 -12833.1 -501.749 40.9273 -487.845 -13451.5 GPRESSURE: 3336700 483.068 43.9808 5.55992 42.6898 -40.8678 -235.379 27.0132 -219.69 -1129.8 PRESSAVG: 3336700 842.233 -68.9799 -111.225 -68.9799 332.325 23.4944 -88.3227 34.8446 -1070.77 GPRESSAVG: 3336700 835.832 -55.5171 -111.875 -75.7843 325.11 12.4021 -83.1128 33.8946 -1066.31 ENERGY: 3336700 6541.7643 12298.0918 5075.4110 245.4152 -113526.6624 1235.2931 1.2635 0.0000 35272.2228 -52857.2007 309.0333 -88129.4235 -52673.0589 309.9835 -12769.0064 -229.2002 455203.9161 34.5952 31.5444 SMD 3336800 -23.7489 -8.43155 -26.7337 0 0 -87.2881 PRESSURE: 3336800 -11547.9 -28.0275 133.225 -28.0275 -12087.1 -630.347 162.192 -627.079 -13002.4 GPRESSURE: 3336800 543.488 -45.1485 -6.56185 40.6503 251.278 -262.008 45.1069 -220.515 -943.027 PRESSAVG: 3336800 718.289 -3.05447 -80.5271 -3.05447 395.765 -86.3127 -48.3954 -76.8151 -1139.88 GPRESSAVG: 3336800 714.117 -22.3611 -89.3245 3.75087 392.32 -85.9967 -44.6637 -79.9656 -1128.76 ENERGY: 3336800 6437.9535 12457.3878 5094.2394 247.5333 -113365.5251 1249.3405 1.1612 0.0000 35059.2430 -52818.6663 307.1673 -87877.9093 -52638.3272 310.2318 -12212.4583 -49.4203 455781.2430 -8.6097 -7.4424 SMD 3336900 -23.6324 -8.22315 -26.9916 0 0 -69.4404 PRESSURE: 3336900 -11101.8 159.867 105.335 159.867 -12117.4 -365.045 129.1 -358.568 -12716 GPRESSURE: 3336900 973.302 258.373 30.4745 204.84 266.01 -161.09 219.279 -192.203 -743.059 PRESSAVG: 3336900 690.58 -26.5452 26.3311 -26.5452 281.465 -84.6674 51.9293 -79.6741 -970.14 GPRESSAVG: 3336900 700.79 -25.4133 35.4157 -29.4371 280.534 -78.0647 44.0268 -78.7071 -980.016 ENERGY: 3336900 6387.5498 12336.8720 5126.5382 231.3112 -113561.9786 1356.5310 0.8573 0.0000 35244.0587 -52878.2604 308.7865 -88122.3191 -52692.0408 309.6338 -11978.4004 165.4179 456077.3005 0.6351 0.4361 SMD 3337000 -23.4182 -8.49773 -27.1688 0 0 -57.1944 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3337000 -11673.4 -216.688 281.538 -216.688 -12348.1 -243.957 308.447 -245.307 -13502.7 GPRESSURE: 3337000 725.223 -86.4923 198.968 -248.654 22.0772 70.4694 138.936 -121.178 -1098.35 PRESSAVG: 3337000 770.456 16.4271 51.3936 16.4271 295.344 -3.90195 75.6894 -0.16727 -1098.69 GPRESSAVG: 3337000 765.34 16.5151 55.6813 19.864 302.706 -13.2489 78.0515 7.41909 -1101.24 TIMING: 3337000 CPU: 77651.5, 0.0233428/step Wall: 77651.5, 0.0233428/step, 17.2672 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3337000 6422.5281 12358.3826 5060.5173 251.2167 -113488.4897 1080.8351 1.0389 0.0000 35482.2843 -52831.6866 310.8737 -88313.9709 -52641.7502 309.5646 -12508.0533 -117.0151 456465.5469 -10.9652 -11.0630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3337000 WRITING COORDINATES TO DCD FILE AT STEP 3337000 WRITING COORDINATES TO RESTART FILE AT STEP 3337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3337000 FINISHED WRITING RESTART VELOCITIES SMD 3337100 -23.5883 -8.80617 -27.1312 0 0 -59.8749 PRESSURE: 3337100 -11729 355.455 11.5323 355.455 -11840 -493.724 24.128 -511.094 -13328.6 GPRESSURE: 3337100 577.377 225.118 221.745 165.391 238.758 -259.741 101.239 -202.265 -1302.01 PRESSAVG: 3337100 757.234 8.24631 -3.35871 8.24631 278.1 -98.3718 14.3988 -107.695 -967.757 GPRESSAVG: 3337100 753.187 15.2006 -15.5484 8.49551 273.151 -103.602 15.3279 -119.926 -962.418 ENERGY: 3337100 6445.6769 12331.3248 5070.8232 259.6423 -113169.1603 1011.2408 1.2766 0.0000 35165.0937 -52884.0819 308.0947 -88049.1757 -52700.6602 310.3678 -12299.1995 -161.9592 455215.4070 22.5255 21.3065 SMD 3337200 -23.5598 -8.90517 -27.318 0 0 -46.9696 PRESSURE: 3337200 -11666.3 -205.456 63.0737 -205.456 -11633 -152.056 69.8181 -161.966 -12904.6 GPRESSURE: 3337200 603.25 32.7779 91.0865 41.5218 381.814 -150.98 175.345 -105.413 -756.781 PRESSAVG: 3337200 760.252 -10.8319 36.1556 -10.8319 370.458 -61.4034 46.5592 -74.3237 -1136.35 GPRESSAVG: 3337200 761.908 -6.00356 44.3255 -14.4028 371.77 -63.1778 30.6942 -67.5913 -1144.06 ENERGY: 3337200 6437.0876 12385.4843 5078.8343 253.5256 -113362.6846 1222.6921 0.3302 0.0000 35089.3022 -52895.4282 307.4306 -87984.7304 -52709.9075 309.0862 -12067.9645 76.0941 454690.1372 -1.8797 -3.4610 SMD 3337300 -22.8727 -8.44749 -27.1518 0 0 -58.5875 PRESSURE: 3337300 -11377.9 93.702 -209.411 93.702 -11749.2 -190.226 -199.402 -208.532 -13184.8 GPRESSURE: 3337300 867.63 161.973 -259.521 375.677 595.646 -112.384 -214.154 -14.3179 -871.398 PRESSAVG: 3337300 675.026 -46.1709 -75.2641 -46.1709 434.314 -22.5856 -64.5551 -36.0122 -1115.39 GPRESSAVG: 3337300 679.716 -56.6216 -75.118 -39.7948 435.189 -16.4076 -54.674 -26.3444 -1114.12 ENERGY: 3337300 6353.6016 12237.1901 5055.7138 262.9914 -113199.0297 1087.2378 0.9670 0.0000 35382.2905 -52819.0376 309.9976 -88201.3281 -52630.4928 309.1652 -12103.9787 197.2929 454138.7110 -2.0178 0.2632 SMD 3337400 -22.5163 -8.58855 -26.9151 0 0 -75.1026 PRESSURE: 3337400 -11516.7 -151.833 -10.3394 -151.833 -11237 -129.07 9.03163 -139.365 -13185.3 GPRESSURE: 3337400 864.871 202.178 -107.843 -38.1172 760.245 -144.129 -10.0929 -295.761 -1100.54 PRESSAVG: 3337400 598.934 43.0168 -137.97 43.0168 439.144 -161.297 -121.493 -175.059 -996.721 GPRESSAVG: 3337400 594.589 42.9691 -138.24 43.5715 432.149 -155.864 -126.296 -181.578 -993.102 ENERGY: 3337400 6424.1057 12374.6717 5052.4212 259.2835 -113242.0522 1083.7694 1.1298 0.0000 35302.0933 -52744.5776 309.2950 -88046.6709 -52556.2168 309.7590 -11979.6598 174.8589 454482.2591 13.7853 11.2121 SMD 3337500 -22.9826 -8.57328 -27.1628 0 0 -57.957 PRESSURE: 3337500 -11587.8 57.9594 -371.16 57.9594 -11503.3 97.9693 -349.985 99.0866 -12841.6 GPRESSURE: 3337500 777.553 40.6855 -94.2259 -81.7456 568.112 94.655 -117.791 70.9573 -953.994 PRESSAVG: 3337500 675.848 130.121 -124.618 130.121 475.031 -85.9348 -102.19 -88.0132 -1132.4 GPRESSAVG: 3337500 678.814 122.771 -113.102 121.897 476.001 -89.4256 -103.823 -91.3182 -1129 ENERGY: 3337500 6500.7164 12296.5297 5105.4038 250.9732 -113229.6711 1143.1996 0.7616 0.0000 35218.8877 -52713.1991 308.5660 -87932.0868 -52528.5565 310.1667 -11977.5746 130.5569 453958.3895 6.1588 8.6043 SMD 3337600 -23.0378 -8.80284 -26.9391 0 0 -73.5732 PRESSURE: 3337600 -11696 -371.309 -157.491 -371.309 -11148.3 -235.622 -128.922 -230.575 -12940.2 GPRESSURE: 3337600 795.381 -70.1073 -120.784 61.5587 791.622 -159.108 182.904 -103.051 -775.539 PRESSAVG: 3337600 703.029 108.632 -64.6022 108.632 492.518 -102.053 -38.9104 -99.4988 -1174.97 GPRESSAVG: 3337600 705.832 127.621 -73.4848 118.995 491.817 -93.8314 -34.8902 -98.3271 -1166.86 ENERGY: 3337600 6474.4457 12114.5780 5074.8303 260.4982 -113484.7244 1305.9907 1.8673 0.0000 35505.3154 -52747.1988 311.0755 -88252.5142 -52564.3115 310.8120 -11928.1650 270.4877 454527.9804 6.8574 10.2644 SMD 3337700 -22.821 -8.74046 -27.3406 0 0 -45.7443 PRESSURE: 3337700 -11698.8 -57.8439 -230.119 -57.8439 -12101.9 -429.458 -208.297 -423.32 -13371.2 GPRESSURE: 3337700 408.643 118.983 76.5155 -7.37937 106.53 -273.044 -15.348 -312.691 -1090.59 PRESSAVG: 3337700 697.92 135.365 -101.2 135.365 540.547 -82.3842 -76.1085 -74.949 -1173.13 GPRESSAVG: 3337700 698.634 127.198 -95.9916 122.131 542.612 -90.9408 -75.9257 -74.3155 -1179.42 ENERGY: 3337700 6432.3550 12298.0398 4992.8740 226.8482 -113145.4647 958.1422 1.2644 0.0000 35536.2803 -52699.6608 311.3468 -88235.9411 -52516.0467 310.6568 -12390.6281 -191.8050 455044.8357 21.7787 20.6103 SMD 3337800 -22.2622 -8.44854 -27.3028 0 0 -48.4386 PRESSURE: 3337800 -11231.9 420.015 -483.116 420.015 -11574.7 -253.961 -476.714 -256.088 -13410.8 GPRESSURE: 3337800 924.498 305.815 -393.5 238.458 789.441 -84.3696 -376.704 -128.61 -1002.29 PRESSAVG: 3337800 788.837 -9.71998 -89.5142 -9.71998 419.504 -111.306 -75.6194 -108.274 -1279.79 GPRESSAVG: 3337800 783.237 -12.6061 -94.7095 -12.5014 423.839 -117.239 -77.3566 -104.648 -1281.54 ENERGY: 3337800 6484.6277 12255.3837 5081.6969 250.0940 -113624.7383 1434.7549 0.8134 0.0000 35497.6302 -52619.7376 311.0082 -88117.3678 -52440.7818 310.8804 -12072.4575 237.2173 453896.5089 -23.8160 -24.8198 SMD 3337900 -21.4259 -8.46162 -27.5202 0 0 -33.4041 PRESSURE: 3337900 -11102.2 435.541 -343.821 435.541 -11609.2 -217.685 -342.842 -222.315 -13320.3 GPRESSURE: 3337900 862.295 347.303 -223.761 117.963 598.359 -74.1187 -111.376 1.85645 -1295.37 PRESSAVG: 3337900 666.301 48.6415 -10.2321 48.6415 513.359 -54.5436 -9.78021 -56.9305 -1125.1 GPRESSAVG: 3337900 656.629 54.1622 -15.2199 45.8823 512.545 -51.4253 -12.0399 -48.9057 -1128.78 ENERGY: 3337900 6472.8006 12317.5062 5089.8650 244.8784 -113012.8951 973.2483 1.2733 0.0000 35249.4056 -52663.9177 308.8334 -87913.3232 -52482.5682 311.9109 -12010.5924 55.0937 454517.8140 18.1874 13.4633 SMD 3338000 -21.986 -8.48263 -27.3364 0 0 -46.2474 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3338000 -11725.9 -73.8872 -60.8689 -73.8872 -12054.9 -329.847 -55.9535 -336.952 -13436.7 GPRESSURE: 3338000 427.887 -116.333 12.2109 -267.632 78.7128 -82.328 -106.761 -210.337 -1361.34 PRESSAVG: 3338000 688.763 53.0688 -40.7968 53.0688 475.554 -44.1715 -38.1043 -52.3028 -1176.12 GPRESSAVG: 3338000 705.089 54.709 -35.174 69.998 475.15 -44.0728 -31.3181 -58.458 -1178.1 TIMING: 3338000 CPU: 77674.8, 0.0232809/step Wall: 77674.8, 0.0232809/step, 17.215 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3338000 6390.4387 12276.4499 5055.5249 258.5027 -113137.0085 852.5315 0.9661 0.0000 35610.3705 -52692.2242 311.9959 -88302.5947 -52499.6840 310.7676 -12405.8187 -284.9127 454726.5197 -3.9328 0.7127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3338000 WRITING COORDINATES TO DCD FILE AT STEP 3338000 WRITING COORDINATES TO RESTART FILE AT STEP 3338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3338000 FINISHED WRITING RESTART VELOCITIES SMD 3338100 -22.3915 -8.59229 -27.4152 0 0 -40.8405 PRESSURE: 3338100 -11621.6 27.598 -124.94 27.598 -11745.5 -245.781 -118.452 -246.384 -13074.9 GPRESSURE: 3338100 591.709 -66.1631 -67.1687 -46.581 555.455 -58.5519 -35.4992 -150.565 -886.866 PRESSAVG: 3338100 644.279 85.8214 -34.8687 85.8214 400.702 -28.675 -31.3458 -33.613 -1096.97 GPRESSAVG: 3338100 639.182 80.8113 -37.2392 74.5152 403.824 -14.8452 -27.3803 -38.6235 -1096.68 ENERGY: 3338100 6437.4021 12290.2000 5156.7040 268.4234 -113162.9576 995.9467 0.9022 0.0000 35339.3837 -52673.9955 309.6217 -88013.3793 -52487.4760 311.0515 -12147.3205 86.7660 453376.8549 -17.3298 -17.8921 SMD 3338200 -22.5899 -8.64273 -27.1191 0 0 -61.4815 PRESSURE: 3338200 -11003.8 -196.162 -577.552 -196.162 -12045.3 -241.758 -581.151 -237.271 -12753.8 GPRESSURE: 3338200 970.233 -247.242 -248.868 -122.709 522.481 -125.85 -406.983 -32.5751 -573.697 PRESSAVG: 3338200 713.459 16.2029 -91.5476 16.2029 497.339 -27.8974 -90.0823 -28.1064 -1148.72 GPRESSAVG: 3338200 705.611 27.8276 -91.8005 16.5466 497.012 -37.6996 -90.5785 -33.1972 -1140.49 ENERGY: 3338200 6364.1564 12338.3316 5054.5386 243.3917 -113344.1131 1240.7442 2.0770 0.0000 35523.0028 -52577.8707 311.2305 -88100.8736 -52394.4434 311.4778 -11934.3035 306.3392 454290.2528 20.6911 20.7114 SMD 3338300 -22.5697 -8.98064 -27.1316 0 0 -60.6827 PRESSURE: 3338300 -11791 174.182 -452.22 174.182 -12308.9 -137.772 -462.678 -122.156 -13343.1 GPRESSURE: 3338300 561.252 244.532 -209.037 178.486 121.556 -28.8048 -246.985 59.0981 -1190.87 PRESSAVG: 3338300 684.906 63.8895 -44.6527 63.8895 349.549 -90.617 -50.3547 -80.899 -1085.49 GPRESSAVG: 3338300 696.251 58.1634 -46.7867 66.6499 347.992 -92.3255 -51.2313 -74.4572 -1089.31 ENERGY: 3338300 6438.3454 12234.4811 5097.0946 248.1089 -113299.3812 1180.0077 2.3717 0.0000 35585.1712 -52513.8007 311.7751 -88098.9719 -52327.2357 311.0082 -12480.9573 -169.3548 455259.4023 -17.0114 -15.0212 SMD 3338400 -23.2266 -9.16186 -27.2381 0 0 -53.3557 PRESSURE: 3338400 -10833.7 -56.4858 -401.877 -56.4858 -11855.6 -75.2727 -411.292 -60.55 -13027.1 GPRESSURE: 3338400 1126.56 -184.087 -106.321 16.4841 693.505 -91.2222 -221.338 58.98 -1036.62 PRESSAVG: 3338400 732.439 2.97245 -2.61073 2.97245 394.731 -98.8161 -10.6463 -80.6111 -1071.55 GPRESSAVG: 3338400 732.42 -3.54845 5.72044 -3.18759 389.538 -104.712 -8.86692 -82.6667 -1078.17 ENERGY: 3338400 6408.2215 12262.9940 5044.7046 264.4587 -113267.5516 1332.2497 1.9634 0.0000 35471.3991 -52481.5607 310.7783 -87952.9598 -52294.4397 311.3362 -11905.4465 261.1488 454147.3601 18.5387 14.5965 SMD 3338500 -23.5806 -9.15736 -27.2407 0 0 -53.2403 PRESSURE: 3338500 -11366.1 -215.39 -271.72 -215.39 -12220.9 27.5585 -290.247 35.2264 -12857 GPRESSURE: 3338500 811.452 -222.874 -154.333 -106.079 147.512 68.078 -253.727 82.6032 -1069.54 PRESSAVG: 3338500 723.868 2.42877 -73.8201 2.42877 351.429 5.00798 -88.8807 13.8484 -1101.1 GPRESSAVG: 3338500 718.715 -7.75661 -83.1033 6.35559 353.044 14.4062 -97.1126 10.566 -1098.8 ENERGY: 3338500 6441.1978 12252.5501 5064.6751 278.3816 -112969.4117 1031.0114 1.8774 0.0000 35354.6903 -52545.0280 309.7558 -87899.7183 -52356.6581 310.8137 -12147.9822 -36.8583 454774.1718 -8.6014 -9.0119 SMD 3338600 -23.392 -9.0419 -27.2235 0 0 -54.5064 PRESSURE: 3338600 -12097.8 -141.243 -52.1179 -141.243 -11816.1 -546.695 -62.8007 -541.4 -12783.7 GPRESSURE: 3338600 599.904 75.8658 6.18537 199.663 180.117 -306.775 -165.354 -228.979 -830.29 PRESSAVG: 3338600 763.337 -31.8356 -110.115 -31.8356 384.511 -133.509 -121.984 -125.639 -1195.6 GPRESSAVG: 3338600 758.25 -34.9162 -107.793 -27.8581 385.045 -133.103 -118.134 -123.879 -1191.23 ENERGY: 3338600 6408.6840 12219.2560 5089.8128 232.0856 -113017.0117 1036.3851 1.0606 0.0000 35450.0843 -52579.6432 310.5916 -88029.7276 -52396.9233 310.5976 -12232.5354 -16.7563 454179.4897 -15.9177 -15.9800 SMD 3338700 -23.6383 -8.98315 -27.4669 0 0 -37.6616 PRESSURE: 3338700 -11530.8 -26.003 -141.413 -26.003 -11134.4 -146.984 -151.607 -140.936 -13061.2 GPRESSURE: 3338700 790.767 81.5717 6.43407 203.692 672.008 -43.1657 -91.4583 -156.027 -1062.61 PRESSAVG: 3338700 580.421 40.5282 -31.1434 40.5282 513.4 -217.757 -42.0171 -209.196 -1077.79 GPRESSAVG: 3338700 594.355 49.706 -34.4838 37.2812 507.87 -217.688 -48.2412 -206.409 -1081.03 ENERGY: 3338700 6390.5410 12258.5502 5065.7988 237.0896 -112873.7290 1149.0719 0.9721 0.0000 35110.3505 -52661.3550 307.6151 -87771.7054 -52477.1403 310.4538 -11908.7764 133.3899 454755.8866 5.3440 7.0643 SMD 3338800 -23.6069 -8.85798 -27.4331 0 0 -40.0826 PRESSURE: 3338800 -12018.2 20.0741 -240.61 20.0741 -11933.8 -247.671 -258.055 -231.654 -13434.4 GPRESSURE: 3338800 420.756 4.44024 25.7286 15.8722 -70.0782 -7.45063 -155.744 153.165 -1261.31 PRESSAVG: 3338800 537.988 20.0771 -24.5119 20.0771 434.952 -47.8422 -37.5173 -37.4206 -1012.19 GPRESSAVG: 3338800 537.042 29.2605 -16.6019 20.9143 437.633 -52.2469 -32.4633 -43.2816 -1012.86 ENERGY: 3338800 6453.6161 12358.7949 5087.8812 263.0024 -112911.9300 816.0740 2.6326 0.0000 35227.6172 -52702.3118 308.6425 -87929.9289 -52509.3330 309.4498 -12462.1539 -303.5433 455191.1074 -13.0838 -12.7272 SMD 3338900 -23.7738 -9.09825 -27.3115 0 0 -48.5988 PRESSURE: 3338900 -11602.5 125.069 -253.817 125.069 -11539.2 -133.007 -256.914 -123.17 -12982.1 GPRESSURE: 3338900 1064.43 64.0781 -66.2173 140.762 813.812 82.102 -71.4512 -101.309 -712.448 PRESSAVG: 3338900 639.793 44.6409 -82.1821 44.6409 454.727 -36.8264 -94.8523 -25.6039 -1102.1 GPRESSAVG: 3338900 631.506 32.6818 -88.3766 44.7833 461.562 -35.0733 -90.3568 -14.0236 -1089.68 ENERGY: 3338900 6430.5379 12225.6400 5095.8402 238.5161 -113180.4134 1143.6287 0.9163 0.0000 35230.3948 -52814.9394 308.6668 -88045.3342 -52626.1776 309.8665 -12041.3014 388.5989 454649.8656 -2.5253 1.1298 SMD 3339000 -23.5557 -9.29532 -27.3644 0 0 -44.9947 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3339000 -12186.7 23.1992 -374.643 23.1992 -12312.4 -128.232 -359.578 -120.343 -14049.1 GPRESSURE: 3339000 329.47 47.9354 -126.088 -40.5301 -260.032 -178.343 -268.142 -199.609 -1816.36 PRESSAVG: 3339000 684.332 48.3555 -23.5229 48.3555 454.455 -41.0986 -19.1198 -31.0424 -1153.41 GPRESSAVG: 3339000 673.867 46.4125 -22.8143 52.0592 447.695 -39.2122 -37.0569 -33.1909 -1157.65 TIMING: 3339000 CPU: 77698.3, 0.0235045/step Wall: 77698.3, 0.0235045/step, 17.3737 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3339000 6525.6478 12278.7466 5127.0003 273.7396 -113111.8223 886.1549 0.5015 0.0000 35232.4213 -52787.6104 308.6846 -88020.0317 -52605.3140 310.2671 -12849.3818 -582.3081 455589.5416 -4.8726 -12.0285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3339000 WRITING COORDINATES TO DCD FILE AT STEP 3339000 WRITING COORDINATES TO RESTART FILE AT STEP 3339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3339000 FINISHED WRITING RESTART VELOCITIES SMD 3339100 -23.7507 -8.97699 -27.2467 0 0 -53.2446 PRESSURE: 3339100 -11791.7 21.8955 -183.853 21.8955 -11983.8 381.742 -160.206 390.228 -13380.9 GPRESSURE: 3339100 485.479 -10.6873 -76.5204 -80.0391 8.55137 296.88 -28.8052 72.5688 -1430.05 PRESSAVG: 3339100 723.447 21.9766 -89.2422 21.9766 482.71 84.1409 -67.5274 94.4472 -1144.58 GPRESSAVG: 3339100 727.597 29.3119 -89.0795 21.962 483.829 82.1875 -62.392 82.5015 -1155.2 ENERGY: 3339100 6390.4553 12376.0397 5076.3878 259.6132 -113011.7282 870.9408 1.1058 0.0000 35174.0683 -52863.1173 308.1733 -88037.1856 -52675.7579 309.4721 -12385.4893 -312.0059 455721.4666 20.5255 18.7408 SMD 3339200 -23.4257 -8.64462 -26.763 0 0 -86.9159 PRESSURE: 3339200 -11359.5 262.81 -380.697 262.81 -11154.9 409.222 -378.357 407.044 -12911.7 GPRESSURE: 3339200 896.739 254.995 -190.206 36.7209 652.302 267.382 -162.808 288.059 -868.133 PRESSAVG: 3339200 513.786 9.2381 -132.079 9.2381 478.495 50.7048 -120.524 53.6931 -1028.68 GPRESSAVG: 3339200 527.603 -1.47491 -132.213 6.42983 473.51 45.4338 -110.882 57.9054 -1018.03 ENERGY: 3339200 6359.1894 12265.9256 5068.1348 236.4225 -113706.0798 1474.8404 0.1946 0.0000 35578.4403 -52722.9322 311.7162 -88301.3724 -52535.7983 309.9753 -11808.7003 226.9694 454797.6149 -12.1317 -5.6392 SMD 3339300 -22.8257 -8.7177 -27.0906 0 0 -64.227 PRESSURE: 3339300 -11703.2 14.3379 -623.579 14.3379 -11821.2 -10.5953 -606.813 -4.9901 -13124.6 GPRESSURE: 3339300 263.012 -21.5265 -548.035 -25.0033 148.748 66.7601 -365.892 117.441 -1285.01 PRESSAVG: 3339300 677.922 78.1228 -90.4003 78.1228 502.129 107.789 -82.4643 107.269 -1143.46 GPRESSAVG: 3339300 668.958 90.9071 -83.6032 74.1999 512.124 112.858 -82.657 111.145 -1150.43 ENERGY: 3339300 6462.2593 12263.5412 5070.9650 272.1995 -113507.6547 1354.9457 1.0450 0.0000 35370.5431 -52712.1558 309.8947 -88082.6989 -52525.8594 310.8458 -12216.3266 -291.0842 455745.2122 12.1962 10.2180 SMD 3339400 -22.7641 -8.83229 -27.3435 0 0 -46.7223 PRESSURE: 3339400 -10900.4 134.064 144.704 134.064 -11221.5 262.574 168.906 271.541 -12315.2 GPRESSURE: 3339400 1079.67 266.746 85.7549 17.9605 954.002 258.385 182.694 179.76 -344.343 PRESSAVG: 3339400 584.61 46.8536 -137.997 46.8536 419.663 118.84 -117.452 121.812 -1054.26 GPRESSAVG: 3339400 596.112 35.3028 -144.897 58.0865 410.311 112.112 -116.004 123.71 -1050.95 ENERGY: 3339400 6365.6769 12225.7327 5083.9921 262.8709 -113410.0188 1442.5956 3.4379 0.0000 35288.2050 -52737.5077 309.1733 -88025.7127 -52551.9516 309.7202 -11479.0245 563.1088 454623.0872 -16.6622 -14.8413 SMD 3339500 -22.7068 -8.91732 -27.2065 0 0 -56.3138 PRESSURE: 3339500 -11678.7 220.734 -143.498 220.734 -11806.3 244.526 -134.23 247.241 -12973 GPRESSURE: 3339500 538.5 216.655 3.02417 288.076 451.732 216.749 -53.1268 154.558 -1107.04 PRESSAVG: 3339500 676.348 61.2002 -99.3462 61.2002 336.304 38.5086 -82.4223 41.1928 -1040.15 GPRESSAVG: 3339500 676.713 78.2684 -100.774 37.8576 349.199 41.1039 -92.9441 31.8091 -1035.17 ENERGY: 3339500 6437.9802 12337.8189 5050.4376 255.8867 -113376.4976 1313.6803 3.6221 0.0000 35354.7400 -52622.3319 309.7562 -87977.0718 -52440.3225 309.6984 -12152.6332 -38.9350 455404.3333 -9.1653 -3.0878 SMD 3339600 -22.6994 -8.58964 -26.8451 0 0 -81.4924 PRESSURE: 3339600 -11607.9 -162.253 -419.876 -162.253 -11993.6 -242.768 -410.124 -240.017 -13529.9 GPRESSURE: 3339600 966.464 2.71678 -116.532 -68.4011 551.29 -137.045 -256.944 -111.838 -1415.3 PRESSAVG: 3339600 680.489 3.1882 -150.456 3.1882 409.419 2.06977 -140.031 3.16388 -1112.39 GPRESSAVG: 3339600 685.643 -6.32273 -148.952 12.9236 403.644 5.64293 -128.546 6.0153 -1114.55 ENERGY: 3339600 6501.3639 12323.7251 5092.9557 256.0429 -113570.8512 1398.1781 2.0289 0.0000 35414.1606 -52582.3961 310.2769 -87996.5568 -52402.3052 310.8299 -12377.1623 34.1509 454837.2807 -7.4947 -8.4193 SMD 3339700 -23.0706 -8.83194 -27.2008 0 0 -56.8503 PRESSURE: 3339700 -11775.1 348.445 -252.196 348.445 -11702.4 91.3037 -235.653 92.1053 -13510.2 GPRESSURE: 3339700 699.425 160.149 -4.74542 216.509 714.24 69.7787 168.852 8.9293 -1214.91 PRESSAVG: 3339700 702.503 34.5093 -65.4887 34.5093 415.711 -63.8977 -56.0537 -62.6465 -1004.69 GPRESSAVG: 3339700 692.248 38.1919 -64.6528 49.5733 408.594 -71.8525 -55.0347 -61.5124 -1006.04 ENERGY: 3339700 6439.6369 12367.6695 5077.0420 242.2684 -113245.4614 1161.0318 1.7100 0.0000 35369.4113 -52586.6915 309.8848 -87956.1028 -52403.3400 310.4883 -12329.2447 66.2529 455296.1618 37.8405 31.6023 SMD 3339800 -22.6579 -8.83423 -27.0384 0 0 -68.2007 PRESSURE: 3339800 -11507.6 362.487 -113.074 362.487 -11745.1 -185.262 -98.4905 -172.262 -13865.8 GPRESSURE: 3339800 700.086 124.994 88.011 300.331 162.997 -109.137 106.466 -213.484 -1772.23 PRESSAVG: 3339800 736.89 108.261 -79.8811 108.261 363.712 -121.07 -62.6782 -112.47 -1099.97 GPRESSAVG: 3339800 730.517 114.88 -81.7565 88.7123 363.124 -113.404 -59.8534 -103.791 -1099.73 ENERGY: 3339800 6481.6080 12359.0812 5094.1164 239.0954 -112988.7318 964.8753 1.3412 0.0000 35293.8761 -52554.7381 309.2230 -87848.6142 -52369.7109 309.9323 -12372.8362 -303.0496 456572.6928 0.2103 -2.0313 SMD 3339900 -22.6068 -8.45704 -26.7027 0 0 -91.5913 PRESSURE: 3339900 -12095.5 407.503 -338.8 407.503 -10978.7 -88.1008 -340.075 -69.724 -12927.6 GPRESSURE: 3339900 520.27 219.339 -127.642 193.565 698.887 -122.52 -270.2 55.0838 -801.087 PRESSAVG: 3339900 655.525 37.8652 46.5024 37.8652 491.843 -98.2872 54.257 -83.6014 -1136.53 GPRESSAVG: 3339900 658.191 31.0465 43.3455 39.2038 496.117 -93.742 46.0375 -88.8829 -1140.14 ENERGY: 3339900 6416.1944 12362.8595 5134.0342 262.5166 -113583.5015 1289.9179 1.1803 0.0000 35557.0262 -52559.7724 311.5285 -88116.7985 -52373.4263 311.0979 -12000.5983 139.3567 455435.6956 3.6136 4.7235 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3340000 -22.8861 -8.4522 -26.3513 0 0 -116.078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3340000 -11859.2 131.379 -219.059 131.379 -11427.1 -218.207 -217.173 -211.212 -12879.4 GPRESSURE: 3340000 683.295 4.46852 -174.615 138.338 562.349 -117.651 -39.9691 4.87327 -1012.08 PRESSAVG: 3340000 700.832 88.0569 -17.0062 88.0569 451.121 -6.41257 -17.9831 8.7638 -1125.29 GPRESSAVG: 3340000 705.214 83.2532 -14.742 97.5344 447.146 -17.4928 -20.4322 4.61488 -1126.46 TIMING: 3340000 CPU: 77721.7, 0.023392/step Wall: 77721.7, 0.023392/step, 17.2841 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340000 6426.9883 12253.5822 5124.4692 258.9786 -113532.2114 1408.4421 0.5528 0.0000 35429.7032 -52629.4951 310.4130 -88059.1982 -52442.1799 311.0931 -12055.2417 77.8548 454944.4024 8.8861 8.6331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3340000 WRITING COORDINATES TO DCD FILE AT STEP 3340000 WRITING COORDINATES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART VELOCITIES SMD 3340100 -22.6313 -8.42258 -26.5131 0 0 -104.91 PRESSURE: 3340100 -11588.2 202.011 221.072 202.011 -11383.9 -544.125 221.921 -549.672 -13210.7 GPRESSURE: 3340100 903.998 194.545 142.334 109.891 886.072 -501.439 174.854 -184.53 -982.754 PRESSAVG: 3340100 618.551 106.165 -42.2522 106.165 497.007 -148.952 -39.2635 -148.825 -1188.57 GPRESSAVG: 3340100 607.211 107.132 -46.2957 108.685 499.559 -143.558 -32.7357 -138.316 -1187.01 ENERGY: 3340100 6488.1092 12422.0247 5023.1444 237.1795 -113528.2881 1487.4096 1.8267 0.0000 35352.3727 -52516.2214 309.7355 -87868.5940 -52330.8270 310.9085 -12060.9461 269.1055 454537.7080 -24.3380 -26.7481 SMD 3340200 -22.9961 -8.5031 -26.7035 0 0 -91.7449 PRESSURE: 3340200 -11612.6 -65.4017 -149.575 -65.4017 -11518.8 -121.904 -143.744 -119.035 -13047.4 GPRESSURE: 3340200 927.234 -7.82008 -111.182 109.171 626.927 -167.029 -116.617 210.652 -1028.87 PRESSAVG: 3340200 604.314 97.9439 -61.5764 97.9439 473.543 -104.07 -53.9137 -106.726 -1065.98 GPRESSAVG: 3340200 608.786 103.11 -43.4145 90.4427 474.358 -98.924 -62.7485 -112.247 -1061.6 ENERGY: 3340200 6334.5401 12298.6424 5045.9588 258.8006 -113325.6108 1330.4488 1.4458 0.0000 35535.1679 -52520.6064 311.3370 -88055.7743 -52324.6975 311.3611 -12059.5854 175.0957 455214.9151 3.9600 7.1820 LDB: ============= START OF LOAD BALANCING ============== 77770.8 LDB: ============== END OF LOAD BALANCING =============== 77770.8 SMD 3340300 -22.8801 -8.24875 -27.0913 0 0 -64.8711 PRESSURE: 3340300 -10964.5 -137.2 31.4708 -137.2 -11700.3 -528.237 38.5921 -524.983 -13143.8 GPRESSURE: 3340300 1197.06 -94.2384 -22.3359 -173.451 663.475 -379.943 -5.40135 -336.258 -933.587 PRESSAVG: 3340300 654.95 63.0833 16.2883 63.0833 512.657 -195.12 25.6493 -189.271 -1124.32 GPRESSAVG: 3340300 653.88 62.3872 -0.522418 65.3843 519.756 -205.791 32.9785 -183.642 -1120.83 ENERGY: 3340300 6394.7195 12362.4588 5077.6179 250.0058 -113550.0665 1472.9486 0.6754 0.0000 35488.6269 -52503.0135 310.9293 -87991.6404 -52315.2002 311.3192 -11936.2054 308.9817 455047.6957 14.4285 17.6015 LDB: ============= START OF LOAD BALANCING ============== 77773.1 LDB: TIME 77773.1 LOAD: AVG 1.53129 MAX 1.5756 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25023 LDB: TIME 77773.1 LOAD: AVG 1.53129 MAX 1.5756 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25023 LDB: ============== END OF LOAD BALANCING =============== 77773.1 SMD 3340400 -23.0523 -8.39291 -27.1245 0 0 -62.6374 PRESSURE: 3340400 -11372.1 28.1557 141.262 28.1557 -12087.8 -313.107 143.756 -321.843 -13287.1 GPRESSURE: 3340400 664.385 -47.1522 188.559 -92.1628 399.718 -212.766 -8.32595 -224.214 -1026.91 PRESSAVG: 3340400 724.233 109.562 96.3694 109.562 480.754 -106.615 102.318 -112.176 -1183.89 GPRESSAVG: 3340400 726.478 104.443 98.1715 107.033 483.309 -98.2608 95.4792 -120.75 -1191.98 ENERGY: 3340400 6472.5010 12384.9111 5109.7460 238.0417 -113264.3984 1169.0987 1.0842 0.0000 35434.6439 -52454.3717 310.4563 -87889.0156 -52269.7141 311.2587 -12248.9815 12.3973 454705.3876 7.0332 5.9367 SMD 3340500 -22.9474 -8.35219 -26.9029 0 0 -78.0979 PRESSURE: 3340500 -11527.2 309.862 115.917 309.862 -11955.9 -52.4336 104.588 -62.788 -13259.2 GPRESSURE: 3340500 536.645 105.849 181.26 75.9309 300.899 30.3882 60.0252 -92.3828 -1111.15 PRESSAVG: 3340500 753.293 80.7508 122.711 80.7508 377.211 -191.299 118.788 -201.365 -1121.3 GPRESSAVG: 3340500 754.29 76.4328 123.89 86.1811 369.338 -199.018 118.806 -203.753 -1119.42 ENERGY: 3340500 6426.5766 12322.4262 5041.8110 255.0298 -112753.4877 841.7220 0.7621 0.0000 35371.4476 -52493.7123 309.9026 -87865.1600 -52310.0697 310.4049 -12247.4351 -91.2023 455055.3995 3.0663 1.4040 SMD 3340600 -22.679 -8.61729 -27.409 0 0 -43.0059 PRESSURE: 3340600 -11782.4 -155.498 24.4284 -155.498 -11715.7 -431.542 5.18913 -435.448 -13110.1 GPRESSURE: 3340600 455.619 135.204 18.9457 10.2243 470.405 -102.911 -163.888 -114.176 -941.74 PRESSAVG: 3340600 593.753 167.996 180.401 167.996 321.756 -108.031 166.363 -113.303 -898.475 GPRESSAVG: 3340600 603.135 170.899 182.889 172.342 313.834 -103.005 167.187 -103.571 -903.558 ENERGY: 3340600 6386.3515 12440.9439 5061.7103 275.6640 -113187.3750 969.5387 0.7281 0.0000 35496.8623 -52555.5763 311.0014 -88052.4386 -52367.2218 310.4066 -12202.7229 -5.2386 455163.9467 5.6781 4.4703 SMD 3340700 -22.8079 -8.8364 -27.166 0 0 -59.9605 PRESSURE: 3340700 -11536 -256.12 -267.906 -256.12 -11845.2 -384.301 -285.691 -387.887 -12746.9 GPRESSURE: 3340700 850.069 -290.84 -219.871 -151.656 473.786 -331.629 -155.808 -327.963 -456.89 PRESSAVG: 3340700 619.192 -51.14 5.33983 -51.14 343.01 -160.935 -11.5649 -164.245 -982.901 GPRESSAVG: 3340700 615.507 -46.1239 8.56364 -64.973 352.952 -167.389 -14.1727 -166.082 -980.999 ENERGY: 3340700 6486.5630 12329.7832 5147.5979 268.5875 -113144.6349 1135.9931 1.3644 0.0000 35265.9322 -52508.8136 308.9782 -87774.7458 -52326.3258 310.0999 -12042.7004 288.9884 456523.5093 -6.8998 -4.1802 SMD 3340800 -23.369 -8.71843 -27.4501 0 0 -40.292 PRESSURE: 3340800 -11917.1 41.6851 -307.775 41.6851 -12619 -114.992 -321.566 -133.391 -13622.5 GPRESSURE: 3340800 504.084 185.998 -294.956 -39.3026 -239.339 -107.328 -190.787 -3.55119 -1359.71 PRESSAVG: 3340800 666.145 -11.1804 60.1984 -11.1804 465.095 -173.845 42.3987 -183.12 -1037.21 GPRESSAVG: 3340800 661.435 -3.82433 52.649 -6.3965 459.868 -165.319 49.131 -186.779 -1034.98 ENERGY: 3340800 6555.4588 12223.6071 5096.8414 255.7716 -112869.6142 992.8074 1.8607 0.0000 35218.2843 -52524.9829 308.5607 -87743.2671 -52342.8850 310.5083 -12719.5379 -364.9874 456230.6445 31.3431 28.7730 SMD 3340900 -23.0431 -8.0283 -27.1878 0 0 -58.586 PRESSURE: 3340900 -12046.6 131.741 -325.743 131.741 -11991.8 -109.299 -332.25 -118.961 -13352.3 GPRESSURE: 3340900 354.029 124.718 -262.988 162.079 183.605 -42.1574 -192.241 -229.661 -1376.97 PRESSAVG: 3340900 523.03 66.8874 -48.2127 66.8874 434.8 -11.7485 -63.5027 -27.1786 -965.556 GPRESSAVG: 3340900 519.461 60.7524 -41.4736 59.8677 429.804 -10.4668 -73.2683 -27.4387 -976.409 ENERGY: 3340900 6423.2278 12225.7623 5111.0816 229.9529 -112905.4248 1045.7669 2.4105 0.0000 35288.4328 -52578.7901 309.1753 -87867.2228 -52392.7656 310.5372 -12463.5698 -279.7788 457153.7818 -2.5753 -9.0478 SMD 3341000 -23.1166 -8.14489 -27.2236 0 0 -56.1669 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3341000 -11658.4 442.489 138.548 442.489 -11558 -6.40733 134.594 -12.3728 -13193.3 GPRESSURE: 3341000 664.899 263.571 -27.2759 223.703 592.333 49.6898 63.6011 152.825 -1009.93 PRESSAVG: 3341000 528.195 104.91 -10.3577 104.91 380.713 -49.6672 -15.4962 -59.306 -932.094 GPRESSAVG: 3341000 531.648 89.5851 -8.63761 102.996 380.977 -61.4495 -1.7413 -67.1454 -932.442 TIMING: 3341000 CPU: 77745.1, 0.0233797/step Wall: 77745.1, 0.0233797/step, 17.2685 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3341000 6378.0306 12364.9152 5060.1794 254.5210 -113141.8790 1167.5702 1.6759 0.0000 35308.7569 -52606.2298 309.3534 -87914.9867 -52418.3009 310.0377 -12136.5392 82.4334 455174.5020 -7.7287 -6.6057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3341000 WRITING COORDINATES TO DCD FILE AT STEP 3341000 WRITING COORDINATES TO RESTART FILE AT STEP 3341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3341000 FINISHED WRITING RESTART VELOCITIES SMD 3341100 -23.1524 -8.3157 -27.4194 0 0 -42.6338 PRESSURE: 3341100 -11620.7 357.893 126.525 357.893 -11546.2 -22.3076 115.718 -29.683 -12998.8 GPRESSURE: 3341100 501.14 93.3631 50.2325 118.83 368.185 -181.204 34.0487 30.1668 -1121.97 PRESSAVG: 3341100 534.626 154.958 -53.0691 154.958 378.747 -118.626 -63.3064 -122.95 -979.934 GPRESSAVG: 3341100 539.378 166.376 -59.3574 155.342 390.54 -114.891 -61.8547 -115.058 -979.313 ENERGY: 3341100 6360.5724 12339.5435 5155.1256 248.8490 -112871.9356 939.6724 2.8817 0.0000 35343.2972 -52481.9939 309.6560 -87825.2911 -52293.2472 311.0950 -12055.2354 -84.2137 456325.9152 -22.1870 -16.4650 SMD 3341200 -23.501 -8.36576 -26.8706 0 0 -80.8312 PRESSURE: 3341200 -12083.3 201.062 94.4101 201.062 -11950.8 -44.3153 82.5804 -51.1317 -13046.6 GPRESSURE: 3341200 505.768 -25.3819 78.49 -5.23495 212.446 -163.529 83.6127 -136.138 -960.031 PRESSAVG: 3341200 490.269 80.7071 81.0124 80.7071 446.522 -55.505 69.1358 -64.7382 -966.761 GPRESSAVG: 3341200 490.313 85.8455 77.6495 90.5975 440.024 -56.8643 67.5282 -69.6783 -963.334 ENERGY: 3341200 6562.0051 12164.1022 5081.8539 240.7721 -113335.2993 1358.7016 2.4424 0.0000 35429.6725 -52495.7495 310.4128 -87925.4220 -52306.3899 310.8116 -12360.2457 -80.6056 454874.6554 -9.9900 -10.9991 SMD 3341300 -23.4275 -8.23677 -27.0096 0 0 -71.2439 PRESSURE: 3341300 -12062.5 354.328 -216.201 354.328 -11256 -156.718 -219.44 -151.439 -13026.4 GPRESSURE: 3341300 626.503 150.435 -25.5311 100.878 790.048 -79.478 80.8042 -203.618 -963.784 PRESSAVG: 3341300 544.021 99.5091 45.8324 99.5091 495.497 -23.3001 37.6295 -26.3508 -990.317 GPRESSAVG: 3341300 545.01 96.1372 41.2539 103.354 492.351 -12.7027 39.9174 -36.1464 -986.58 ENERGY: 3341300 6339.0780 12211.9008 5189.8689 249.3578 -113172.3033 1200.9072 2.8493 0.0000 35519.2200 -52459.1213 311.1973 -87978.3413 -52265.4733 310.5745 -12114.9915 150.9226 456714.6363 16.4003 16.9272 SMD 3341400 -23.2942 -7.85932 -26.4864 0 0 -107.663 PRESSURE: 3341400 -12050.1 305.285 -227.257 305.285 -11576.4 -47.7604 -234.736 -46.3946 -13116.7 GPRESSURE: 3341400 296.994 253.054 100.539 284.947 309.669 37.9648 -24.1046 38.3653 -1387.53 PRESSAVG: 3341400 589.426 73.8262 -71.0022 73.8262 468.383 -45.2942 -73.8687 -38.9971 -1142.07 GPRESSAVG: 3341400 582.243 66.8019 -53.9629 75.8262 469.672 -42.583 -88.2387 -26.0338 -1137.87 ENERGY: 3341400 6305.7826 12347.0968 5115.7602 254.2312 -113112.2862 1087.7563 2.8640 0.0000 35489.5097 -52509.2854 310.9370 -87998.7951 -52314.4080 310.9518 -12247.7575 -260.2894 455883.9071 -28.0880 -28.6505 SMD 3341500 -23.4258 -7.93215 -26.9411 0 0 -76.1441 PRESSURE: 3341500 -12095.8 186.172 -427.406 186.172 -11279.2 132.98 -435.515 133.326 -12888 GPRESSURE: 3341500 491.632 85.0349 -233.542 21.2306 672.001 117.724 -265.336 109.944 -1063.61 PRESSAVG: 3341500 566.798 13.2488 -70.5365 13.2488 501.489 70.7171 -76.8451 70.0352 -1020.99 GPRESSAVG: 3341500 571.414 18.441 -76.2521 17.2143 501.083 51.2752 -70.1962 65.5603 -1025.08 ENERGY: 3341500 6415.1744 12367.2036 5092.7575 255.4810 -113036.5160 968.5738 2.4279 0.0000 35433.3726 -52501.5252 310.4452 -87934.8978 -52311.8255 310.6786 -12087.6674 33.3427 456921.3669 15.7668 15.8070 SMD 3341600 -23.1901 -8.00307 -26.5862 0 0 -100.87 PRESSURE: 3341600 -11253.5 -48.2144 -316.287 -48.2144 -11137 -434.898 -338.902 -439.995 -12848.4 GPRESSURE: 3341600 913.917 -50.6351 68.8017 161.949 795.096 -248.467 -242.134 -97.3244 -633.339 PRESSAVG: 3341600 468.917 40.2333 -72.6144 40.2333 448.405 -39.4353 -90.3615 -41.3469 -986.002 GPRESSAVG: 3341600 463.369 43.2048 -74.7346 39.2888 452.192 -25.9769 -92.0307 -39.4213 -984.909 ENERGY: 3341600 6383.8705 12269.4869 5139.6939 252.9832 -113528.7798 1379.1966 3.1016 0.0000 35514.2015 -52586.2456 311.1533 -88100.4471 -52395.7737 311.1328 -11746.3110 358.5578 455180.8821 -22.8934 -23.1158 SMD 3341700 -23.0409 -7.68114 -26.4564 0 0 -109.959 PRESSURE: 3341700 -11454.6 -305.775 107.494 -305.775 -11150.8 -62.9481 97.7735 -56.8191 -12986.6 GPRESSURE: 3341700 819.074 -193.101 -20.3999 -375.755 753.733 -93.4509 44.1677 23.8494 -919.572 PRESSAVG: 3341700 646.773 -15.4224 -72.1939 -15.4224 487.707 -79.7294 -90.9514 -80.6268 -1152.33 GPRESSAVG: 3341700 648.426 -10.3389 -66.3468 -26.0252 488.135 -82.4196 -100.014 -74.1742 -1150.98 ENERGY: 3341700 6493.9608 12407.2988 5059.3289 255.0085 -113467.7099 1300.5202 3.7936 0.0000 35348.3871 -52599.4122 309.7006 -87947.7992 -52418.4290 310.6043 -11863.9960 217.7449 455783.2569 -5.9510 -4.8066 SMD 3341800 -23.4162 -8.24713 -26.3369 0 0 -118.329 PRESSURE: 3341800 -10993.8 93.1733 153.479 93.1733 -11216.5 122.493 147.935 127.727 -12941.8 GPRESSURE: 3341800 1349.97 227.131 17.448 89.2686 1097.29 -101.04 210.941 209.701 -897.857 PRESSAVG: 3341800 696.361 -37.826 -31.1618 -37.826 534.961 -16.6182 -35.9666 -10.962 -1157.17 GPRESSAVG: 3341800 699.459 -54.6225 -39.0025 -18.7482 540.221 -18.7136 -16.7599 -27.0973 -1159.06 ENERGY: 3341800 6304.4850 12448.8894 5056.9581 239.5635 -113380.6848 1414.9572 2.7219 0.0000 35330.4328 -52582.6769 309.5433 -87913.1097 -52394.1543 310.7877 -11717.3914 516.4660 455657.5586 24.7169 26.8727 SMD 3341900 -23.3721 -8.21156 -26.6628 0 0 -95.7541 PRESSURE: 3341900 -11934.4 112.471 -251.317 112.471 -11913.5 -155.403 -248.835 -158.052 -13427.6 GPRESSURE: 3341900 691.347 121.29 -93.3801 173.046 336.173 -42.6226 -148.55 -248.152 -1122.71 PRESSAVG: 3341900 499.981 59.6738 -40.2106 59.6738 433.94 -41.0199 -41.1828 -39.3492 -1008.46 GPRESSAVG: 3341900 507.948 65.7476 -46.3768 57.697 431.743 -42.1295 -37.57 -34.1503 -1008.49 ENERGY: 3341900 6421.8881 12393.5211 5056.8444 222.8171 -113470.2544 1284.6707 2.0173 0.0000 35396.5473 -52691.9486 310.1225 -88088.4959 -52501.8656 310.8970 -12425.1704 -31.7292 455260.4335 -24.8463 -22.9346 SMD 3342000 -23.6468 -8.44423 -26.5058 0 0 -106.734 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3342000 -12308 501.811 -111.119 501.811 -12109.3 17.5116 -104.888 11.3437 -13368 GPRESSURE: 3342000 327.001 530.123 -77.0388 374.068 153.258 -30 26.1003 -16.1944 -1050.73 PRESSAVG: 3342000 703.835 174.913 -29.7798 174.913 525.467 -83.3123 -25.662 -85.9601 -1097.17 GPRESSAVG: 3342000 704.195 173.467 -28.6997 164.172 514.417 -77.2679 -36.3512 -72.7657 -1099.93 TIMING: 3342000 CPU: 77768.3, 0.0232513/step Wall: 77768.3, 0.0232513/step, 17.1672 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3342000 6467.1515 12377.2848 5077.8322 242.4635 -113315.6809 1144.5505 1.9468 0.0000 35403.5969 -52600.8546 310.1843 -88004.4515 -52418.8500 310.3180 -12595.0843 -190.1564 455938.0210 44.0429 39.5600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3342000 WRITING COORDINATES TO DCD FILE AT STEP 3342000 WRITING COORDINATES TO RESTART FILE AT STEP 3342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3342000 FINISHED WRITING RESTART VELOCITIES SMD 3342100 -23.6539 -8.32912 -26.9042 0 0 -79.1211 PRESSURE: 3342100 -12117.1 -114.306 544.186 -114.306 -12182.8 294.794 566.904 295.709 -13684.1 GPRESSURE: 3342100 382.533 6.19364 219.803 33.0325 330.742 190.209 361.026 83.0134 -1380.41 PRESSAVG: 3342100 514.417 172.236 169.145 172.236 476.352 -69.2397 180.289 -72.3255 -1079.25 GPRESSAVG: 3342100 498.945 175.461 171.642 159.999 482.009 -75.7246 175.872 -82.0246 -1074.7 ENERGY: 3342100 6545.8458 12346.4293 5072.9721 255.3299 -113542.2740 1272.6886 2.9265 0.0000 35411.9146 -52634.1673 310.2572 -88046.0819 -52452.9249 311.5487 -12661.3222 -222.3790 455819.9182 -29.4924 -31.2483 SMD 3342200 -23.7399 -8.50827 -27.0992 0 0 -65.6413 PRESSURE: 3342200 -11388.8 84.5795 -80.5832 84.5795 -11328.4 87.3501 -68.5771 74.7678 -13089.2 GPRESSURE: 3342200 1259.97 163.755 -15.2353 13.0916 782.47 65.4462 -108.283 38.6742 -809.097 PRESSAVG: 3342200 649.818 104.513 79.9567 104.513 628.922 -17.0969 99.3025 -22.0243 -1350.54 GPRESSAVG: 3342200 653.016 102.349 82.9206 111.713 623.714 -17.1447 98.2633 -26.83 -1347.25 ENERGY: 3342200 6400.1966 12364.5280 5076.8559 261.3445 -113740.0793 1538.8618 1.6818 0.0000 35383.8231 -52712.7876 310.0111 -88096.6107 -52532.7854 310.9494 -11935.4511 411.1148 454086.7911 -23.9336 -23.5069 SMD 3342300 -23.8092 -8.30896 -26.8327 0 0 -84.2269 PRESSURE: 3342300 -11790.4 131.539 -43.1264 131.539 -11779.5 5.074 -42.1431 -11.3909 -13407.5 GPRESSURE: 3342300 300.646 239.512 38.34 199.597 347.4 -25.0446 107.363 166.662 -1328.87 PRESSAVG: 3342300 653.906 33.0229 93.1773 33.0229 464.951 4.97133 97.5347 -8.2436 -1124.61 GPRESSAVG: 3342300 649.866 40.3621 91.6419 31.8945 470.695 9.40262 114.575 -2.25178 -1132.05 ENERGY: 3342300 6418.1338 12326.7438 5073.0463 245.9752 -113180.4509 1075.6381 1.7804 0.0000 35343.9129 -52695.2204 309.6614 -88039.1332 -52506.3666 311.0108 -12325.8030 -226.9412 455235.4243 -1.9162 -3.8307 SMD 3342400 -23.5945 -7.92268 -26.7012 0 0 -93.4322 PRESSURE: 3342400 -11767.8 -251.679 34.7835 -251.679 -12096.8 61.3502 33.1674 46.7322 -13366.9 GPRESSURE: 3342400 286.473 -62.5998 27.5965 -12.8191 66.6295 -44.5804 -31.7762 148.475 -1286.4 PRESSAVG: 3342400 627.948 88.159 22.4379 88.159 421.239 99.3946 21.8438 83.7647 -1038.22 GPRESSAVG: 3342400 632.715 91.3554 32.7281 84.9864 419.423 104.929 15.5833 80.2761 -1038.2 ENERGY: 3342400 6462.1966 12365.6081 5089.8135 242.0121 -113264.8505 1092.3147 1.3457 0.0000 35252.6053 -52758.9543 308.8614 -88011.5597 -52569.0260 310.0253 -12410.4930 -311.0976 455961.3347 3.6549 4.6457 SMD 3342500 -23.5347 -8.43083 -26.6765 0 0 -95.224 PRESSURE: 3342500 -11557.6 -100.799 -4.9038 -100.799 -12092 -71.5054 -14.5883 -79.8767 -13139.5 GPRESSURE: 3342500 538.107 28.7576 -38.942 -43.1914 157.852 -1.07514 80.1732 59.2037 -1189.29 PRESSAVG: 3342500 641.141 -40.3145 -8.01199 -40.3145 441.312 20.8138 -11.9738 8.47795 -1054.54 GPRESSAVG: 3342500 642.39 -48.5346 -21.1244 -33.8434 444.311 12.4065 -7.00134 6.68361 -1056.02 ENERGY: 3342500 6423.3096 12222.4945 5070.9326 246.6053 -113341.9268 1232.4103 1.5026 0.0000 35321.2344 -52823.4374 309.4627 -88144.6718 -52637.9080 309.5788 -12263.0310 -164.4434 455767.4789 9.3047 10.2279 SMD 3342600 -23.3749 -8.47131 -26.8662 0 0 -82.1091 PRESSURE: 3342600 -11262.3 -140.918 233.542 -140.918 -11669.1 111.944 224.744 107.773 -13016.2 GPRESSURE: 3342600 884.092 16.1421 197.878 18.2423 768.021 154.467 274.925 212.092 -838.128 PRESSAVG: 3342600 651.482 43.5561 24.6277 43.5561 262.91 31.1122 12.2267 23.9026 -1029.1 GPRESSAVG: 3342600 652.829 50.8338 22.5886 38.1714 266.063 31.4466 10.9358 36.2947 -1021.98 ENERGY: 3342600 6439.9373 12387.0642 5052.2451 258.8110 -113844.5177 1505.4701 0.9698 0.0000 35458.6138 -52741.4063 310.6663 -88200.0202 -52557.7781 310.7813 -11982.5615 271.3282 455345.8937 -38.2364 -34.3617 SMD 3342700 -23.0712 -8.24313 -26.7255 0 0 -91.9524 PRESSURE: 3342700 -10771.2 4.8125 12.1003 4.8125 -11517.8 201.262 20.8758 183.226 -13094.9 GPRESSURE: 3342700 1382.68 -72.9811 140.589 -36.2026 1059.36 116.742 155.387 6.54464 -790.13 PRESSAVG: 3342700 816.555 72.2803 55.4656 72.2803 366.116 117.719 57.2562 104.873 -1050.29 GPRESSAVG: 3342700 811.022 72.4041 66.8839 71.973 373.285 114.476 37.8597 98.921 -1051.1 ENERGY: 3342700 6443.8740 12344.0052 5045.5633 236.4865 -113613.6715 1496.7103 2.1154 0.0000 35334.0860 -52710.8307 309.5753 -88044.9167 -52529.4414 310.6153 -11794.6371 550.6355 455047.2869 44.1285 44.4022 SMD 3342800 -23.4496 -8.53906 -26.9598 0 0 -75.7469 PRESSURE: 3342800 -11754.9 -208.511 -107.488 -208.511 -12208.5 239.567 -99.9357 228.621 -13328 GPRESSURE: 3342800 457 -164.816 166.323 -152.774 196.217 99.1709 -28.9599 154.835 -1369.61 PRESSAVG: 3342800 781.754 0.837096 122.76 0.837096 327.049 47.2741 131.198 33.7571 -1111.42 GPRESSAVG: 3342800 788.84 -6.76687 121.796 14.1731 313.975 50.747 148.877 32.2424 -1116.41 ENERGY: 3342800 6351.1505 12289.9212 5071.9366 251.1302 -113223.6716 1180.9494 1.1286 0.0000 35377.1255 -52700.3296 309.9524 -88077.4551 -52509.7631 310.8362 -12430.4582 -238.7970 456154.3721 -0.8720 -4.5305 SMD 3342900 -23.9905 -8.71998 -26.9749 0 0 -74.7675 PRESSURE: 3342900 -11466.8 -227.057 -491.123 -227.057 -12063 -169.995 -486.111 -179.672 -13826.6 GPRESSURE: 3342900 692.293 -193.71 -407.906 -29.3886 302.809 -26.7003 -150.293 -74.5829 -1423.39 PRESSAVG: 3342900 745.325 -99.6109 -6.98339 -99.6109 419.301 30.8596 0.438583 22.0931 -1117.39 GPRESSAVG: 3342900 738.443 -99.8917 -6.3634 -100.275 417.823 26.6659 -2.50955 32.3243 -1119.29 ENERGY: 3342900 6458.8570 12209.8098 5036.0094 223.8872 -113396.2730 1292.5537 0.4632 0.0000 35437.8265 -52736.8661 310.4842 -88174.6927 -52544.3070 310.2908 -12452.1554 -142.7635 455797.1575 15.7460 12.3236 SMD 3343000 -23.7745 -8.354 -27.0632 0 0 -68.7019 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3343000 -11684.1 -319.053 -67.0478 -319.053 -12241.6 -242.607 -56.2035 -242.601 -13607.7 GPRESSURE: 3343000 511.455 -192.375 -98.4173 61.5764 -46.4631 69.8575 -179.032 -77.1274 -1511.48 PRESSAVG: 3343000 678.339 -41.1523 -93.4053 -41.1523 447.06 11.5879 -86.6108 6.72968 -1114.81 GPRESSAVG: 3343000 670.132 -42.8313 -96.6764 -42.6522 437.679 18.9178 -97.1006 -2.04823 -1107.39 TIMING: 3343000 CPU: 77791.7, 0.0233427/step Wall: 77791.7, 0.0233427/step, 17.2282 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3343000 6300.5842 12219.0751 4985.3711 235.4355 -113532.9455 1367.9573 0.9202 0.0000 35642.8893 -52780.7127 312.2808 -88423.6021 -52590.2637 311.4585 -12511.1184 -348.8285 456250.7349 3.5301 0.1394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3343000 WRITING COORDINATES TO DCD FILE AT STEP 3343000 WRITING COORDINATES TO RESTART FILE AT STEP 3343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3343000 FINISHED WRITING RESTART VELOCITIES SMD 3343100 -23.5083 -8.18002 -26.5261 0 0 -106.087 PRESSURE: 3343100 -11191.6 -178.096 -159.387 -178.096 -11509.4 -514.101 -154.165 -513.078 -13004.9 GPRESSURE: 3343100 872.914 -19.1784 -93.7369 -165.967 300.008 -218.627 -97.9693 -111.8 -962.23 PRESSAVG: 3343100 772.803 0.720017 -50.8155 0.720017 296.101 -41.2963 -44.6595 -39.349 -1149.81 GPRESSAVG: 3343100 785.607 5.97276 -54.8748 -6.8398 311.691 -32.2552 -49.6687 -37.8199 -1157.76 ENERGY: 3343100 6389.1622 12342.8103 5025.0245 239.7160 -113459.8735 1235.6251 1.0139 0.0000 35404.8348 -52821.6868 310.1951 -88226.5216 -52637.9094 310.3506 -11901.9803 70.2308 455995.1716 -26.9672 -20.1542 SMD 3343200 -23.4126 -8.66118 -26.4155 0 0 -113.844 PRESSURE: 3343200 -11593.6 -297.395 11.8838 -297.395 -11503.1 -218.059 13.1257 -210.025 -12920.7 GPRESSURE: 3343200 759.918 1.99384 96.548 -62.438 671.143 -200.063 -39.6388 -214.614 -553.068 PRESSAVG: 3343200 586.271 -108.257 44.3794 -108.257 508.634 -39.4656 45.1866 -37.5351 -1051.6 GPRESSAVG: 3343200 591.177 -107.061 47.1896 -99.3227 502.05 -49.0875 58.0417 -47.6329 -1044.2 ENERGY: 3343200 6326.4657 12217.6893 5020.8876 276.9349 -113640.1115 1565.1042 0.5122 0.0000 35539.0298 -52693.4879 311.3709 -88232.5177 -52505.7292 310.9205 -12005.8092 292.6644 454597.4523 14.4362 16.3409 SMD 3343300 -23.1415 -8.30348 -26.3875 0 0 -115.858 PRESSURE: 3343300 -11386.2 297.2 265.053 297.2 -11711.4 -15.0833 263.574 -6.00275 -13448.1 GPRESSURE: 3343300 854.694 132.741 56.0578 211.752 303.516 -84.4681 -225.493 32.6102 -1317.99 PRESSAVG: 3343300 684.492 13.4882 98.6793 13.4882 347.55 18.761 102.465 25.3447 -1025.69 GPRESSAVG: 3343300 673.247 14.7592 88.7823 17.0749 349.787 12.8713 99.5611 37.9891 -1025.52 ENERGY: 3343300 6344.7315 12268.2599 5066.5655 260.3964 -113441.0896 1320.5103 0.4148 0.0000 35488.9101 -52691.3011 310.9318 -88180.2112 -52505.0066 310.8563 -12181.9026 -53.2591 455614.3789 2.1186 -0.8294 SMD 3343400 -22.8955 -8.48222 -25.9109 0 0 -149.038 PRESSURE: 3343400 -11869.5 -49.2811 312.721 -49.2811 -11797.3 341.187 318.108 343.486 -13210.6 GPRESSURE: 3343400 634.586 40.3522 20.8071 -97.569 237.339 133.371 379.8 233.157 -1245.8 PRESSAVG: 3343400 600.205 -15.2466 194.477 -15.2466 393.555 9.56112 198.859 13.6527 -907.627 GPRESSAVG: 3343400 608.963 -14.5508 197.453 -21.2652 403.895 16.9385 197.44 -2.13752 -918.154 ENERGY: 3343400 6410.5553 12337.2714 5057.6502 243.1449 -113705.1639 1487.0495 0.8821 0.0000 35403.1625 -52765.4480 310.1805 -88168.6105 -52573.5771 310.8058 -12292.4863 -124.6248 454835.9254 28.7113 31.5680 SMD 3343500 -22.9942 -8.52793 -26.4633 0 0 -110.729 PRESSURE: 3343500 -11930.7 -105.031 -32.8162 -105.031 -11984.7 -83.9418 -32.1443 -68.0285 -12883 GPRESSURE: 3343500 527.016 -141.81 149.545 -142.699 459.846 -24.1937 69.5582 13.9746 -945.044 PRESSAVG: 3343500 576.614 -50.0852 45.3471 -50.0852 419.327 -71.5424 52.5169 -60.0311 -1082.39 GPRESSAVG: 3343500 572.459 -44.3253 51.8112 -48.7308 415.26 -78.0012 66.0148 -38.7661 -1076.12 ENERGY: 3343500 6404.7671 12265.2764 5071.8101 252.4949 -113530.7359 1405.5874 1.6837 0.0000 35388.7346 -52740.3816 310.0541 -88129.1162 -52556.9273 310.5824 -12266.1115 13.9398 455659.5427 -28.8146 -29.4656 SMD 3343600 -22.6579 -8.39577 -26.5342 0 0 -105.873 PRESSURE: 3343600 -11880.9 183.928 161.215 183.928 -12121.7 -284.966 155.834 -279.664 -12579.3 GPRESSURE: 3343600 380.361 -73.5908 181.999 -1.16494 351.177 -263.454 45.1252 -4.2312 -571.432 PRESSAVG: 3343600 565.859 -63.7763 39.0723 -63.7763 387.878 -40.8162 33.8662 -30.2722 -947.249 GPRESSAVG: 3343600 566.745 -66.3829 39.4075 -69.7099 383.804 -38.35 17.6864 -34.9213 -952.38 ENERGY: 3343600 6438.0612 12251.1944 5068.7536 255.9119 -113531.0274 1360.5799 1.7699 0.0000 35380.9448 -52773.8116 309.9858 -88154.7564 -52590.5854 310.3784 -12193.9722 53.3686 456182.5379 2.1627 -0.6105 SMD 3343700 -22.4377 -8.37244 -26.2298 0 0 -127.089 PRESSURE: 3343700 -11517 -30.4465 -29.834 -30.4465 -11823.3 188.545 -28.2376 191.451 -13189.3 GPRESSURE: 3343700 754.151 20.0017 56.8349 -124.75 514.913 255.458 29.6599 217.901 -999.151 PRESSAVG: 3343700 669.06 35.9937 70.871 35.9937 412.576 -107.284 67.6249 -105.516 -1056.59 GPRESSAVG: 3343700 662.76 31.1876 69.9791 36.3108 408.151 -97.5465 68.8257 -102.092 -1050.33 ENERGY: 3343700 6384.8273 12302.6422 5028.8154 249.2093 -113427.8226 1290.1175 1.2575 0.0000 35359.1998 -52811.7537 309.7953 -88170.9535 -52628.4927 310.5861 -12176.5044 89.9709 456232.1966 8.3471 6.8616 SMD 3343800 -22.7164 -8.4821 -26.422 0 0 -113.804 PRESSURE: 3343800 -11354.1 -199.565 -244.364 -199.565 -11563.2 114.891 -255.073 125.769 -12997 GPRESSURE: 3343800 862.492 11.4817 -121.73 -122.689 785.594 138.565 11.7875 404.494 -929.405 PRESSAVG: 3343800 666.564 -56.1043 92.0525 -56.1043 424.485 44.3549 88.4954 50.6326 -1090.19 GPRESSAVG: 3343800 669.169 -55.4832 89.9331 -58.5542 424.948 42.7538 98.86 44.4885 -1088.22 ENERGY: 3343800 6512.8890 12135.1951 5073.2698 258.0485 -113714.1393 1596.6419 2.6044 0.0000 35281.7221 -52853.7686 309.1165 -88135.4907 -52667.9780 310.1669 -11971.4323 239.5604 455489.7704 0.2859 1.9650 SMD 3343900 -23.1244 -8.37686 -26.3033 0 0 -122.12 PRESSURE: 3343900 -11243.6 -222.464 -6.61054 -222.464 -11907.5 -23.5642 -20.4027 0.584483 -13086.7 GPRESSURE: 3343900 703.581 -67.7364 303.168 -138.299 495.488 89.7382 136.64 235.995 -854.363 PRESSAVG: 3343900 707.148 -37.5039 39.3107 -37.5039 459.587 98.0854 27.5114 114.821 -1090.67 GPRESSAVG: 3343900 709.066 -45.4594 47.1008 -40.5561 462.107 94.9236 17.088 109.161 -1097.59 ENERGY: 3343900 6412.9651 12179.8992 5018.4203 250.8192 -113318.4754 1337.7254 2.1290 0.0000 35408.6526 -52707.8646 310.2286 -88116.5172 -52520.2727 309.4098 -12079.2660 114.9018 455404.3148 25.3539 24.5265 SMD 3344000 -22.8802 -8.61642 -26.5684 0 0 -103.777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3344000 -11259.5 -339.931 33.914 -339.931 -11614 -337.541 31.3877 -314.917 -13049.4 GPRESSURE: 3344000 701.218 -231.928 185.634 -177.054 513.682 -228.662 121.574 -75.4076 -991.878 PRESSAVG: 3344000 628.109 -136.556 58.2514 -136.556 376.561 40.8206 49.3957 66.9139 -1020.54 GPRESSAVG: 3344000 628.197 -130.441 55.1353 -133.111 375.835 39.6775 52.6149 72.7376 -1022.22 TIMING: 3344000 CPU: 77814.9, 0.0232212/step Wall: 77814.9, 0.0232212/step, 17.1321 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3344000 6374.5216 12263.0761 5081.6116 238.8415 -113259.1078 1240.3799 2.0085 0.0000 35365.9664 -52692.7022 309.8546 -88058.6686 -52499.1000 309.5706 -11974.2673 74.3407 456401.4538 -5.2915 -6.0620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3344000 WRITING COORDINATES TO DCD FILE AT STEP 3344000 WRITING COORDINATES TO RESTART FILE AT STEP 3344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3344000 FINISHED WRITING RESTART VELOCITIES SMD 3344100 -22.691 -8.84216 -26.49 0 0 -109.291 PRESSURE: 3344100 -12218.1 -325.406 -205.928 -325.406 -11749.7 -95.8172 -194.586 -75.3237 -12994.7 GPRESSURE: 3344100 184.884 -171.395 -282.721 -113.222 268.342 138.756 -117.259 79.6675 -1155.52 PRESSAVG: 3344100 681.718 -62.2316 65.7825 -62.2316 404.295 -34.4775 67.9112 -15.4127 -1036.35 GPRESSAVG: 3344100 683.335 -68.2702 55.8812 -52.9602 406.102 -36.1122 66.5995 -9.14474 -1032.89 ENERGY: 3344100 6437.1461 12262.0679 5061.5723 261.0450 -113288.7450 1188.7222 2.5423 0.0000 35482.4537 -52593.1956 310.8752 -88075.6493 -52398.3156 310.9187 -12320.8100 -234.0967 457028.2446 16.5537 18.8486 SMD 3344200 -23.0917 -9.18632 -26.1406 0 0 -133.639 PRESSURE: 3344200 -11829.1 -709.159 -69.8336 -709.159 -11639.2 328.777 -47.2356 347.232 -13319.7 GPRESSURE: 3344200 586.989 -576.388 64.5689 -307.03 253.662 380.451 55.383 221.928 -1244.47 PRESSAVG: 3344200 706.396 -250.197 -32.7944 -250.197 382.081 58.5755 -14.6338 78.3694 -1057.91 GPRESSAVG: 3344200 696.055 -255.073 -33.8319 -251.74 380.357 58.2208 -8.68194 65.6688 -1057.59 ENERGY: 3344200 6495.1312 12149.3273 5039.3000 242.3490 -113441.5920 1366.3884 2.1134 0.0000 35570.1708 -52576.8119 311.6437 -88146.9827 -52391.0469 311.5687 -12262.6750 -134.6079 455768.1696 10.1887 6.2731 LDB: ============= START OF LOAD BALANCING ============== 77864 LDB: ============== END OF LOAD BALANCING =============== 77864 SMD 3344300 -23.1312 -8.67893 -26.6629 0 0 -97.4187 PRESSURE: 3344300 -11534.4 16.1658 -101.965 16.1658 -10897.8 -144.259 -107.569 -132.939 -12914.3 GPRESSURE: 3344300 659.253 -59.0094 21.6188 -45.8174 828.367 -28.7544 163.083 -65.5053 -518.935 PRESSAVG: 3344300 690.121 -118.104 45.1911 -118.104 404.888 -78.8638 55.6201 -64.7701 -1169.22 GPRESSAVG: 3344300 692.69 -108.315 55.6944 -126.515 402.811 -77.5251 46.7344 -59.9486 -1165.03 ENERGY: 3344300 6427.7935 12210.5455 5055.2579 248.8420 -113371.2952 1375.3005 1.3717 0.0000 35524.5631 -52527.6210 311.2441 -88052.1840 -52336.8971 310.8275 -11782.1445 322.8950 456757.1659 -24.7376 -23.1748 LDB: ============= START OF LOAD BALANCING ============== 77866.3 LDB: TIME 77866.3 LOAD: AVG 1.54806 MAX 1.60844 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26527 LDB: TIME 77866.3 LOAD: AVG 1.54806 MAX 1.60844 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26527 LDB: ============== END OF LOAD BALANCING =============== 77866.3 SMD 3344400 -23.512 -8.59001 -26.5954 0 0 -102.175 PRESSURE: 3344400 -11840.7 293.795 -287.144 293.795 -11654 -444.639 -291.386 -422.87 -13525.8 GPRESSURE: 3344400 227.287 163.118 -255.538 165.084 236.258 -7.74986 -124.109 -359.346 -1230.37 PRESSAVG: 3344400 590.38 -63.5912 56.2208 -63.5912 454.71 -88.1564 53.5024 -73.7865 -1042.2 GPRESSAVG: 3344400 593.04 -71.5498 62.2325 -55.8184 462.177 -71.0545 58.8458 -85.5614 -1041.68 ENERGY: 3344400 6525.5689 12276.9706 5046.2482 260.4523 -113476.8054 1332.1022 2.3594 0.0000 35533.3145 -52499.7893 311.3208 -88033.1038 -52312.5116 310.8901 -12340.1902 -255.6077 455932.5986 0.9648 4.5132 SMD 3344500 -23.0603 -8.26125 -26.6735 0 0 -96.8224 PRESSURE: 3344500 -11390.5 -113.075 55.7051 -113.075 -11231.7 -221.552 62.3117 -199.123 -13323.6 GPRESSURE: 3344500 826.995 32.3891 76.2812 -227.522 868.273 81.3776 205.823 -47.7188 -983.93 PRESSAVG: 3344500 671.753 -26.2905 0.137626 -26.2905 531.386 -165.549 0.333329 -141.859 -1163.78 GPRESSAVG: 3344500 673.242 -21.6078 0.782985 -37.2558 524.169 -177.362 9.60181 -127.918 -1161.88 ENERGY: 3344500 6414.7242 12392.9814 5052.0833 260.1783 -113369.2520 1215.4313 2.0045 0.0000 35424.5718 -52607.2771 310.3681 -88031.8489 -52414.8023 311.1259 -11981.9365 237.1128 456853.4063 13.1185 11.8442 SMD 3344600 -22.9821 -8.50683 -26.5604 0 0 -104.745 PRESSURE: 3344600 -11772.5 106.088 36.8077 106.088 -11271.9 -524.545 45.1308 -492.688 -14204.6 GPRESSURE: 3344600 420.155 159.404 183.197 -68.4674 800.991 -360.287 165.148 -295.145 -1841.79 PRESSAVG: 3344600 635.247 -38.1074 -23.175 -38.1074 556.038 -118.764 -15.86 -89.0271 -1152.5 GPRESSAVG: 3344600 637.327 -33.237 -35.7905 -43.4073 555.869 -112.33 -29.6155 -97.4102 -1161.95 ENERGY: 3344600 6521.6481 12366.9615 5043.4829 264.8824 -113472.4928 1340.6729 2.1884 0.0000 35331.3822 -52601.2744 309.5516 -87932.6567 -52413.5715 310.9970 -12416.3229 -206.8809 455834.5539 12.9271 10.4165 SMD 3344700 -22.9178 -8.46232 -26.4277 0 0 -114.038 PRESSURE: 3344700 -11661.8 85.4019 59.3892 85.4019 -11261.3 -222.387 63.9729 -201.243 -12991.4 GPRESSURE: 3344700 809.813 166.471 -11.0844 40.3094 691.792 -157.194 67.6141 -149.22 -909.539 PRESSAVG: 3344700 645.342 6.64936 86.2565 6.64936 537.359 -154.061 91.5744 -126.687 -1286.09 GPRESSAVG: 3344700 641.302 6.27464 89.0523 23.41 543.145 -159.327 95.3135 -127.471 -1284.62 ENERGY: 3344700 6557.9561 12245.5235 5118.4826 271.0325 -113205.0528 1299.5528 1.4804 0.0000 35180.9667 -52530.0584 308.2337 -87711.0250 -52351.3571 310.9363 -11971.4784 197.3557 456612.9763 -34.4642 -33.3915 SMD 3344800 -22.9125 -8.0465 -26.0661 0 0 -139.227 PRESSURE: 3344800 -11714 -333.763 87.3764 -333.763 -11857.3 -292.668 87.8697 -280.503 -13604.6 GPRESSURE: 3344800 882.955 -319.111 25.3027 -215.213 553.617 -246.519 -83.1446 -156.297 -1514.24 PRESSAVG: 3344800 476.477 73.5092 -43.0523 73.5092 604.071 -78.9318 -38.2955 -66.5879 -1062.21 GPRESSAVG: 3344800 482.476 76.315 -42.0167 76.4781 611.632 -93.2131 -29.1882 -60.1949 -1073.85 ENERGY: 3344800 6536.6677 12212.6109 5044.3433 259.2590 -113296.1449 1339.0154 1.6092 0.0000 35334.9528 -52567.6865 309.5829 -87902.6393 -52390.9687 310.7181 -12391.9814 -25.8883 457376.5060 6.1124 6.7536 SMD 3344900 -23.0333 -8.27076 -26.3466 0 0 -119.811 PRESSURE: 3344900 -12490.8 162.492 -27.8331 162.492 -12189.4 -267.263 -22.1364 -256.531 -13462.9 GPRESSURE: 3344900 77.6251 294.529 -159.805 123.865 311.772 -390.891 -96.0835 -146.771 -1208.59 PRESSAVG: 3344900 542.862 9.47881 30.841 9.47881 629.976 -45.6351 32.823 -33.2558 -1182.21 GPRESSAVG: 3344900 535.642 2.05222 30.21 7.04861 615.342 -40.8963 20.1916 -34.9628 -1177.46 ENERGY: 3344900 6529.5512 12304.2688 5031.8955 232.4379 -113404.5679 1381.3845 1.9020 0.0000 35359.0399 -52564.0881 309.7939 -87923.1280 -52381.7432 311.0813 -12714.3660 -273.0650 455067.0443 -3.1256 -8.8239 SMD 3345000 -23.1309 -8.08828 -26.4195 0 0 -114.817 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3345000 -11720.1 -146.724 -147.724 -146.724 -11531.4 -518.886 -137.028 -505.574 -13105.7 GPRESSURE: 3345000 525.849 -119.492 -288.628 -214.675 596.969 -245.302 -244.242 -328.269 -1110.98 PRESSAVG: 3345000 620.767 30.6063 38.2215 30.6063 625.494 -129.988 44.9798 -116.706 -1146.03 GPRESSAVG: 3345000 620.726 31.9181 34.1325 24.8273 626.223 -124.533 44.1201 -115.6 -1144.25 TIMING: 3345000 CPU: 77838.3, 0.0233508/step Wall: 77838.3, 0.0233508/step, 17.2212 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3345000 6423.6223 12302.1010 5012.7628 227.3096 -113309.9417 1301.1349 2.2617 0.0000 35422.5969 -52618.1526 310.3508 -88040.7495 -52432.1434 311.0604 -12119.0224 3.9446 455324.1872 33.4101 34.2340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3345000 WRITING COORDINATES TO DCD FILE AT STEP 3345000 WRITING COORDINATES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART VELOCITIES SMD 3345100 -23.0224 -8.24021 -26.7967 0 0 -88.6757 PRESSURE: 3345100 -11599.6 362.452 192.409 362.452 -11920.2 -299.733 193.278 -297.874 -13818.7 GPRESSURE: 3345100 479.647 335.435 197.145 275.593 347.67 -210.065 66.1942 -176.195 -1438.78 PRESSAVG: 3345100 646.528 51.9698 -13.6683 51.9698 426.936 -82.4422 -9.27458 -73.0657 -1203.06 GPRESSAVG: 3345100 650.157 50.5471 -12.2786 52.779 431.466 -75.9788 3.41222 -72.208 -1201.25 ENERGY: 3345100 6432.5020 12247.9156 5057.5112 239.4060 -113015.1534 1187.4663 1.5027 0.0000 35194.9213 -52653.9283 308.3560 -87848.8497 -52466.5218 310.4614 -12446.1216 -203.8195 456440.2624 -43.1976 -39.8772 SMD 3345200 -23.5029 -8.64542 -27.1628 0 0 -63.3088 PRESSURE: 3345200 -11811.8 -143.898 -147.919 -143.898 -12086.4 -460.695 -154.111 -449.421 -13621.7 GPRESSURE: 3345200 408.717 -90.004 -53.5844 49.8911 263.281 -329.142 -229.624 -248.344 -1311.27 PRESSAVG: 3345200 729.799 24.6245 62.4746 24.6245 544.229 -129.95 60.3719 -125.11 -1222.35 GPRESSAVG: 3345200 728.824 34.8601 68.3426 17.9284 537.981 -135.332 54.4626 -126.388 -1226.63 ENERGY: 3345200 6435.4603 12241.3404 5021.7761 244.1640 -113179.3807 1130.0283 1.1646 0.0000 35463.9045 -52641.5427 310.7127 -88105.4471 -52450.0241 310.0997 -12506.5928 -213.0889 455858.1208 17.2254 13.3916 SMD 3345300 -23.4852 -8.29068 -26.9086 0 0 -81.0425 PRESSURE: 3345300 -11347.2 -252.049 -281.954 -252.049 -11833.2 -229.163 -291.272 -220.656 -12623.7 GPRESSURE: 3345300 821.255 15.3003 -210.485 113.982 399.586 -59.8425 -149.315 -168.472 -905.644 PRESSAVG: 3345300 630.15 -57.2656 28.8991 -57.2656 446.115 -106.741 16.3851 -99.3881 -1216.51 GPRESSAVG: 3345300 620.323 -57.2005 29.2018 -45.4755 448.682 -108.786 6.73093 -103.032 -1217.95 ENERGY: 3345300 6468.4115 12361.5585 5027.7048 227.9407 -113621.3869 1391.5900 1.3139 0.0000 35463.9588 -52678.9086 310.7132 -88142.8674 -52499.9688 311.3137 -11934.7245 105.0655 455577.6366 -46.7466 -49.6484 SMD 3345400 -23.2151 -8.11511 -26.3967 0 0 -116.675 PRESSURE: 3345400 -11450.1 35.2109 -134.482 35.2109 -11785.9 -357.285 -142.042 -346.14 -12763.3 GPRESSURE: 3345400 520.374 22.5155 -14.4147 33.934 369.58 -206.272 -56.6784 -488.111 -1109.8 PRESSAVG: 3345400 690.678 35.9002 -77.4035 35.9002 372.462 -86.8903 -83.8384 -76.7026 -1150.1 GPRESSAVG: 3345400 699.055 22.4153 -84.5997 32.7429 378.138 -82.0302 -77.3864 -72.3595 -1155.57 ENERGY: 3345400 6404.3999 12251.6132 5024.4788 261.8983 -113236.5391 1070.2865 1.0271 0.0000 35512.5381 -52710.2972 311.1388 -88222.8353 -52525.4043 310.6874 -11999.7383 -73.2834 455211.8052 -28.9873 -26.1244 SMD 3345500 -23.3001 -8.14081 -26.7032 0 0 -95.447 PRESSURE: 3345500 -10845.4 290.93 26.1474 290.93 -11117.5 -171.168 11.1979 -161.576 -12465 GPRESSURE: 3345500 1232.22 228.549 -41.787 171.423 1067.66 -162.594 -183.637 -62.2602 -671.764 PRESSAVG: 3345500 673.549 98.1906 -83.397 98.1906 453.426 -32.4251 -93.6287 -23.9026 -1115.1 GPRESSAVG: 3345500 676.861 91.5025 -77.9849 99.1014 448.7 -39.2769 -81.8834 -19.9601 -1096.22 ENERGY: 3345500 6416.5277 12317.3295 5031.9326 256.1022 -113279.7376 1249.7305 1.0530 0.0000 35281.4134 -52725.6487 309.1138 -88007.0621 -52534.0486 309.9514 -11475.9594 542.7038 454325.9389 3.9594 9.7801 SMD 3345600 -23.2537 -8.23001 -26.4595 0 0 -112.454 PRESSURE: 3345600 -11236.6 195.307 428.884 195.307 -11872.6 -188.177 401.448 -173.338 -12722 GPRESSURE: 3345600 1206.4 118.406 345.099 158.008 431.295 143.928 121.946 -85.6962 -771.816 PRESSAVG: 3345600 703.328 42.8629 31.7271 42.8629 428.002 17.2813 12.5143 30.3853 -1127.6 GPRESSAVG: 3345600 704.728 56.4701 27.3439 35.8897 433.475 10.7765 -6.86137 31.8449 -1131.9 ENERGY: 3345600 6372.7503 12167.8122 5136.9085 252.3016 -113576.7434 1411.0932 2.2798 0.0000 35529.9524 -52703.6455 311.2913 -88233.5979 -52518.0118 310.2034 -11943.7439 288.6271 453859.2216 1.2447 2.1011 SMD 3345700 -22.9768 -8.24364 -26.3363 0 0 -121.084 PRESSURE: 3345700 -12441.3 361.646 -308.267 361.646 -12057.5 -188.823 -326.887 -182.713 -13855.5 GPRESSURE: 3345700 -107.611 300.182 -159.03 92.4389 215.65 26.0238 -253 -59.7087 -1660.31 PRESSAVG: 3345700 672.551 36.1445 -7.08891 36.1445 479.056 -73.4276 -32.5664 -64.7756 -1171.36 GPRESSAVG: 3345700 673.161 42.7079 5.85122 41.5041 468.349 -68.7986 -27.52 -61.6709 -1166.11 ENERGY: 3345700 6417.2688 12373.4415 5058.4201 234.1473 -113193.2506 1013.7278 1.3742 0.0000 35260.6949 -52834.1759 308.9323 -88094.8708 -52640.4550 310.5354 -12784.7454 -517.4241 456165.0149 -6.5825 -8.2005 SMD 3345800 -23.2684 -8.24188 -26.4479 0 0 -113.396 PRESSURE: 3345800 -11731.4 -242.672 -318.701 -242.672 -11502.8 -363.939 -324.953 -370.763 -13441.6 GPRESSURE: 3345800 756.797 -43.7601 -179.303 -103.835 748.343 -121.265 -205.256 -33.5011 -1152.86 PRESSAVG: 3345800 529.952 74.9492 36.806 74.9492 568.18 -72.9396 24.6533 -75.3668 -1071.01 GPRESSAVG: 3345800 523.315 71.3108 32.7627 75.2122 575.943 -68.6156 24.2878 -76.8399 -1077.56 ENERGY: 3345800 6401.0794 12284.1287 5062.1692 228.9776 -113157.8528 1031.0811 1.5461 0.0000 35203.9489 -52944.9219 308.4351 -88148.8708 -52766.3774 309.4105 -12225.2482 117.4254 456710.3909 9.0423 7.2338 SMD 3345900 -22.6996 -8.02403 -26.5542 0 0 -106.084 PRESSURE: 3345900 -11971.9 150.859 -111.442 150.859 -12107 -216.292 -108.227 -218.679 -13449.8 GPRESSURE: 3345900 688.774 192.437 72.756 266.835 229.298 -36.188 -86.5917 -21.3089 -1176.29 PRESSAVG: 3345900 612.222 -27.5137 -17.8426 -27.5137 439.197 -43.2645 -17.143 -47.5471 -1060.55 GPRESSAVG: 3345900 619.795 -30.7866 -19.6192 -23.9639 436.773 -55.7851 -12.244 -49.6879 -1064.92 ENERGY: 3345900 6414.8239 12418.9475 5011.8921 256.7128 -113470.1025 1208.3851 0.2610 0.0000 35263.6345 -52895.4456 308.9580 -88159.0801 -52709.8322 310.1417 -12509.5424 -86.0733 456240.5340 -3.0427 -2.7853 SMD 3346000 -22.3315 -7.65225 -26.086 0 0 -138.68 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3346000 -11758.6 38.6649 -532.562 38.6649 -11681 -138.464 -529.977 -139.918 -12797.4 GPRESSURE: 3346000 816.979 -88.8985 -105.09 -171.957 619.594 36.2202 -63.0655 -8.92016 -659.649 PRESSAVG: 3346000 658.763 6.48306 -12.4285 6.48306 407.716 -81.3983 -6.50952 -86.0245 -1044.17 GPRESSAVG: 3346000 663.592 10.8955 -29.8666 11.1287 399.376 -64.0269 1.11597 -89.2029 -1043.46 TIMING: 3346000 CPU: 77861.7, 0.0234667/step Wall: 77861.7, 0.0234667/step, 17.3001 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3346000 6456.3123 12241.0863 5035.2422 244.3469 -113639.3734 1358.0319 0.9961 0.0000 35338.5352 -52964.8226 309.6143 -88303.3577 -52778.0166 309.7187 -12079.0060 258.9746 455630.4419 7.4375 6.5014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3346000 WRITING COORDINATES TO DCD FILE AT STEP 3346000 WRITING COORDINATES TO RESTART FILE AT STEP 3346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3346000 FINISHED WRITING RESTART VELOCITIES SMD 3346100 -22.6178 -7.62287 -26.3422 0 0 -120.951 PRESSURE: 3346100 -11889.4 -108.621 -119.148 -108.621 -11342.5 -494.94 -122.261 -488.323 -13183.2 GPRESSURE: 3346100 431.612 -33.4497 -195.324 -103.792 601.738 -398.906 -47.4682 -363.135 -1184.09 PRESSAVG: 3346100 616.877 32.9414 -77.18 32.9414 444.435 -70.0491 -75.0936 -67.185 -1095.51 GPRESSAVG: 3346100 601.855 29.3677 -66.3115 32.8287 452.907 -71.7762 -77.1774 -66.0177 -1089.09 ENERGY: 3346100 6360.7367 12239.4666 5006.8251 233.8870 -113550.6179 1352.0401 1.1964 0.0000 35339.5619 -53016.9041 309.6233 -88356.4660 -52833.1099 309.4084 -12138.3540 -50.2454 455967.0604 -11.3986 -11.4411 SMD 3346200 -22.9887 -8.12383 -26.7141 0 0 -95.1806 PRESSURE: 3346200 -11633.2 -168.567 555.952 -168.567 -11305.1 -23.7016 554.804 -16.4838 -13354.5 GPRESSURE: 3346200 729.306 -211.712 627.777 165.427 582.068 102.499 284.531 51.3556 -1229.14 PRESSAVG: 3346200 539.165 -9.60343 -5.87244 -9.60343 514.389 -79.1266 -7.71184 -68.883 -1018.2 GPRESSAVG: 3346200 547.398 -7.50638 -4.51275 -12.8124 516.383 -86.4547 -8.85983 -79.202 -1022.79 ENERGY: 3346200 6412.9373 12175.4578 5021.2396 228.4586 -113699.4631 1466.5413 0.4270 0.0000 35349.5263 -53044.8753 309.7106 -88394.4016 -52858.2375 309.4843 -12097.5997 27.4112 455883.2304 11.7838 13.6629 SMD 3346300 -23.3197 -8.31387 -26.9682 0 0 -77.5931 PRESSURE: 3346300 -11633.9 -38.0374 -45.97 -38.0374 -11929.9 -142.921 -41.4927 -144.113 -12811.3 GPRESSURE: 3346300 915.434 92.524 51.5732 109.932 338.941 138.5 23.4195 100.768 -738.73 PRESSAVG: 3346300 603.353 41.2368 77.1089 41.2368 453.036 -87.053 81.1196 -83.2327 -1041.43 GPRESSAVG: 3346300 603.479 35.7033 74.8176 28.1473 454.808 -76.6931 80.6537 -72.913 -1043.75 ENERGY: 3346300 6305.6831 12214.3671 5058.3870 251.8879 -113508.8992 1350.7197 0.3339 0.0000 35368.0920 -52959.4284 309.8732 -88327.5204 -52771.8208 309.4922 -12125.0609 171.8816 456224.2611 4.9869 4.8457 SMD 3346400 -23.3794 -8.21255 -26.6576 0 0 -99.2471 PRESSURE: 3346400 -12392.3 -313.614 -160.434 -313.614 -11752.4 97.4843 -151.085 93.3511 -12982.5 GPRESSURE: 3346400 -7.61147 19.6296 7.21438 -145.52 296.665 97.8741 -92.85 41.3565 -923.09 PRESSAVG: 3346400 512.466 -52.396 23.3784 -52.396 473.894 -39.64 29.5535 -42.5705 -1020.26 GPRESSAVG: 3346400 513.007 -45.3489 19.7016 -42.4701 468.312 -39.8955 28.6001 -48.0659 -1013.54 ENERGY: 3346400 6392.4787 12165.4851 5071.3906 242.7834 -113258.9940 1304.5634 0.7898 0.0000 35115.6276 -52965.8754 307.6613 -88081.5030 -52787.1619 309.9146 -12375.7069 -211.3453 457275.6589 -11.2998 -10.7394 SMD 3346500 -23.2716 -8.17431 -26.7615 0 0 -92.0917 PRESSURE: 3346500 -11342.3 -61.5901 -5.52657 -61.5901 -11299.3 -57.8111 -6.10385 -54.6503 -12914.7 GPRESSURE: 3346500 1063.04 11.5103 228.823 -54.1243 852.946 85.9311 189.254 33.0629 -646.96 PRESSAVG: 3346500 539.59 -39.0017 7.65154 -39.0017 416.61 -120.383 10.796 -119.845 -1016.25 GPRESSAVG: 3346500 542.353 -49.7768 14.0932 -39.3325 416.351 -128.168 8.63467 -120.136 -1028.12 ENERGY: 3346500 6381.7643 12356.4684 5034.3583 243.4256 -113566.5320 1431.1289 0.1000 0.0000 35171.0521 -52948.2343 308.1469 -88119.2865 -52750.8924 309.3194 -11852.1032 423.0090 455236.9034 -20.0154 -23.1386 SMD 3346600 -23.2585 -8.22771 -26.4793 0 0 -111.772 PRESSURE: 3346600 -11797.1 -76.195 -85.984 -76.195 -12379.5 -531.911 -93.2457 -523.776 -13601.9 GPRESSURE: 3346600 655.841 44.1269 -15.1299 -114.147 -183.571 -560.407 -122.897 -193.062 -1238.32 PRESSAVG: 3346600 743.511 -53.7924 60.0938 -53.7924 398.804 -124.286 55.8496 -119.74 -1130.44 GPRESSAVG: 3346600 736.571 -44.8972 56.0578 -56.7666 396.728 -125.627 56.405 -128.432 -1120.07 ENERGY: 3346600 6460.2129 12284.0875 5000.5257 250.5585 -113134.0854 1044.6509 0.8189 0.0000 35160.6085 -52932.6225 308.0554 -88093.2310 -52750.1563 309.7562 -12592.8346 -255.3485 456002.6018 3.9585 4.4089 SMD 3346700 -23.1753 -8.30791 -26.4012 0 0 -117.27 PRESSURE: 3346700 -11269.2 -41.5749 152.405 -41.5749 -11855.3 213.189 153.25 220.774 -13045.9 GPRESSURE: 3346700 1080.49 -175.645 20.96 -242.087 412.73 368.614 102.422 195.276 -1175.7 PRESSAVG: 3346700 793.671 -130.582 -67.2858 -130.582 336.69 -205.721 -70.6069 -198.609 -1116.86 GPRESSAVG: 3346700 794.052 -128.377 -64.0594 -133.803 346.283 -202.776 -67.3935 -187.164 -1120.26 ENERGY: 3346700 6407.3909 12278.4793 5027.2198 251.6310 -113484.0419 1337.7241 0.8061 0.0000 35233.8093 -52946.9814 308.6967 -88180.7907 -52763.4810 309.2994 -12056.8228 105.8380 456337.0619 4.5006 6.6909 SMD 3346800 -23.4317 -8.34607 -26.5261 0 0 -108.656 PRESSURE: 3346800 -11314.9 118.863 24.4624 118.863 -12025.7 87.3614 12.4597 93.313 -13050.6 GPRESSURE: 3346800 625.706 6.61126 36.3061 -1.93177 67.3355 -182.723 123.778 -44.3285 -1033.86 PRESSAVG: 3346800 682.105 -3.11934 48.2418 -3.11934 430.933 -16.9182 41.923 -7.80964 -1205.52 GPRESSAVG: 3346800 679.637 -8.91738 44.4807 0.163444 426.695 -19.0787 41.3865 -24.5806 -1203.89 ENERGY: 3346800 6390.3852 12150.7649 5070.0404 242.7970 -113233.0611 1032.9343 0.7643 0.0000 35389.9852 -52955.3898 310.0650 -88345.3751 -52767.1120 310.0815 -12130.3961 -113.6069 455867.8865 -30.8256 -32.5191 SMD 3346900 -23.8081 -8.34027 -26.4346 0 0 -115.087 PRESSURE: 3346900 -12036.7 356.819 6.91149 356.819 -11941.8 203.081 -0.618011 210.186 -13137.9 GPRESSURE: 3346900 65.703 119.676 146.244 149.769 167.342 85.9675 -1.24063 186.213 -1174.28 PRESSAVG: 3346900 699.558 63.3587 45.9264 63.3587 402.201 -61.8441 36.3405 -55.3279 -1159.49 GPRESSAVG: 3346900 700.292 66.0392 49.4032 68.7145 399.803 -64.1192 32.6282 -38.9596 -1159.94 ENERGY: 3346900 6422.9773 12218.4717 5023.7673 272.0044 -113144.7477 1115.1212 1.5477 0.0000 35146.2304 -52944.6278 307.9294 -88090.8582 -52761.6562 309.3247 -12372.1263 -313.7454 456835.2812 -19.2424 -19.9489 SMD 3347000 -23.7149 -8.27517 -26.5643 0 0 -106.142 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3347000 -11549.8 145.306 61.8988 145.306 -11681 205.481 60.3042 211.031 -13156.8 GPRESSURE: 3347000 575.104 -10.2086 47.5628 132.95 813.49 225.189 73.1318 315.091 -1007.75 PRESSAVG: 3347000 693.689 19.5422 5.06891 19.5422 396.621 9.54112 2.42441 17.1496 -1091.02 GPRESSAVG: 3347000 698.139 19.7318 -2.2315 7.60515 396.713 18.2613 9.07206 12.0789 -1086.45 TIMING: 3347000 CPU: 77885.2, 0.0234435/step Wall: 77885.2, 0.0234435/step, 17.2765 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3347000 6353.1031 12068.0950 4988.6327 256.1323 -113284.7587 1176.5529 2.4369 0.0000 35467.4043 -52972.4015 310.7433 -88439.8058 -52777.5380 309.3919 -12129.2220 126.9474 456010.9543 -0.2385 2.8019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3347000 WRITING COORDINATES TO DCD FILE AT STEP 3347000 WRITING COORDINATES TO RESTART FILE AT STEP 3347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3347000 FINISHED WRITING RESTART VELOCITIES SMD 3347100 -23.6982 -7.75362 -26.2939 0 0 -125.002 PRESSURE: 3347100 -10809.2 305.423 -38.3886 305.423 -11836.2 30.064 -43.7389 25.1057 -13658.1 GPRESSURE: 3347100 864.986 103.136 -21.4147 74.5816 115.216 95.4472 51.2783 -106.066 -1511.86 PRESSAVG: 3347100 866.686 132.965 43.857 132.965 348.086 82.4505 39.1161 80.7956 -1151.53 GPRESSAVG: 3347100 860.194 129.727 49.7732 125.442 341.299 73.2848 34.5148 76.1684 -1154.63 ENERGY: 3347100 6352.3005 12378.8767 4988.9905 252.4591 -113153.8646 979.2816 2.2102 0.0000 35205.9116 -52993.8343 308.4523 -88199.7458 -52803.0659 309.1935 -12101.1982 -177.2208 455789.6742 21.0799 15.6224 SMD 3347200 -23.4498 -7.47443 -26.3487 0 0 -121.259 PRESSURE: 3347200 -10821.1 48.9588 -233.724 48.9588 -11611 -238.836 -239.119 -241.219 -13338.2 GPRESSURE: 3347200 1114.16 162.198 -221.957 -39.7273 744.976 53.0819 -62.3151 -26.9218 -982.112 PRESSAVG: 3347200 809.946 93.3586 41.3046 93.3586 372.166 -18.0355 33.3743 -22.2578 -1121.9 GPRESSAVG: 3347200 816.78 107.976 38.5089 101.735 379.167 -12.0883 31.458 -13.9045 -1118.31 ENERGY: 3347200 6406.9789 12157.7514 5040.8206 230.3566 -113222.6793 1219.4980 1.7064 0.0000 35254.6824 -52910.8850 308.8796 -88165.5674 -52721.2040 309.4873 -11923.4196 292.3422 455826.0114 20.0699 25.8806 SMD 3347300 -23.3304 -7.91627 -26.62 0 0 -102.482 PRESSURE: 3347300 -10737.2 47.8288 -300.592 47.8288 -12044.7 -583.45 -299.586 -573.371 -13823.4 GPRESSURE: 3347300 958.11 11.7194 -228.336 79.793 126.451 -359.232 16.6105 -471.703 -1378.67 PRESSAVG: 3347300 889.862 35.2626 -1.91235 35.2626 295.064 -44.4375 -4.48979 -38.834 -1203.43 GPRESSAVG: 3347300 890.228 26.7473 -1.62241 22.8488 299.428 -49.7492 3.10482 -32.4981 -1198.47 ENERGY: 3347300 6371.5869 12284.8061 5036.5564 242.0777 -113097.3864 1142.6814 1.1019 0.0000 35007.1939 -53011.3823 306.7113 -88018.5762 -52826.4093 308.6815 -12201.7722 -98.0350 455880.7642 -6.1674 -2.9366 SMD 3347400 -22.8992 -8.18749 -26.8582 0 0 -86.0002 PRESSURE: 3347400 -11001.9 -336.67 -159.767 -336.67 -12470.6 -104.791 -164.616 -105.15 -13397.5 GPRESSURE: 3347400 854.47 -161.055 -42.5276 -19.416 32.8998 -257.592 -76.4365 -178.065 -1294.79 PRESSAVG: 3347400 969.711 55.9252 33.0636 55.9252 256.629 -121.681 33.895 -119.035 -1198.91 GPRESSAVG: 3347400 962.22 52.7036 41.9523 78.9632 259.49 -120.531 29.7147 -134.266 -1207.78 ENERGY: 3347400 6388.1205 12247.4698 5007.2946 246.8313 -113075.6446 944.5312 0.3645 0.0000 35189.1083 -53051.9243 308.3051 -88241.0326 -52874.6608 309.0448 -12289.9797 -135.8066 455623.9760 9.1443 4.6444 SMD 3347500 -22.2537 -7.49617 -27.5318 0 0 -39.2688 PRESSURE: 3347500 -11150.3 -150.574 388.39 -150.574 -12291.9 -273.38 378.822 -275.531 -13455.7 GPRESSURE: 3347500 1041.14 -22.8594 324.325 -178.827 404.861 -177.936 312.753 -137.441 -1157.57 PRESSAVG: 3347500 992.177 -12.6769 95.7709 -12.6769 261.076 -40.3 88.1043 -43.834 -1153.84 GPRESSAVG: 3347500 1005.95 -8.21336 90.6798 -19.9077 254.735 -39.0435 92.2058 -35.5088 -1157.72 ENERGY: 3347500 6468.0517 12240.5771 5046.9238 245.2881 -113217.0081 1294.6041 1.4891 0.0000 34822.3926 -53097.6816 305.0921 -87920.0741 -52917.2220 308.9795 -12299.3001 96.1426 455453.2711 33.1374 34.3217 SMD 3347600 -21.7126 -7.41986 -27.8987 0 0 -13.8443 PRESSURE: 3347600 -11053.2 -322.189 237.913 -322.189 -12364.4 -38.9559 209.947 -39.9076 -13724.7 GPRESSURE: 3347600 903.099 -157.644 411.034 -52.2555 294.957 6.44856 131.901 -56.6265 -1538.64 PRESSAVG: 3347600 884.371 2.20575 85.3213 2.20575 308.006 -129.045 65.7133 -130.744 -1257.56 GPRESSAVG: 3347600 886.672 -11.9366 76.9812 -3.20211 297.793 -122.039 53.6529 -131.061 -1252.64 ENERGY: 3347600 6444.6152 12119.4596 4988.6248 254.8594 -113329.8199 1218.2903 1.9731 0.0000 35241.5618 -53060.4357 308.7646 -88301.9975 -52876.6926 308.5374 -12380.7655 -113.5292 455560.4874 -21.7291 -22.7254 SMD 3347700 -21.4531 -7.58533 -27.5296 0 0 -39.5623 PRESSURE: 3347700 -11047.7 -179.835 180.837 -179.835 -12053.7 -37.1566 169.426 -42.9105 -13434.9 GPRESSURE: 3347700 1047.03 -96.625 228.42 -6.51482 129.674 -148.42 97.9139 106.135 -1186.05 PRESSAVG: 3347700 900.598 -87.8988 138.243 -87.8988 447.734 -157.591 115.264 -164.456 -1256.84 GPRESSAVG: 3347700 886.555 -74.7961 149.897 -91.3038 452.159 -159.453 116.083 -153.62 -1263.09 ENERGY: 3347700 6422.5485 12317.9132 5028.8414 240.6309 -113050.7596 971.3599 1.3982 0.0000 35061.7745 -53006.2929 307.1895 -88068.0674 -52825.4453 308.8286 -12178.7850 -3.1131 455612.9079 30.4970 25.2091 SMD 3347800 -20.7149 -7.18799 -27.6175 0 0 -33.5255 PRESSURE: 3347800 -11737.2 128.614 -177.386 128.614 -11784.4 334.183 -192.566 321.512 -14082.9 GPRESSURE: 3347800 648.689 3.19489 -102.916 242.269 193.754 399.352 -238.264 341.068 -1507.21 PRESSAVG: 3347800 883.101 69.5896 85.0506 69.5896 475.837 -11.9764 73.6583 -16.4192 -1356.47 GPRESSAVG: 3347800 884.721 65.0891 80.5953 72.0943 475.615 -11.8883 78.931 -20.4923 -1352.19 ENERGY: 3347800 6453.2342 12242.8845 4999.3584 260.0391 -113022.1561 849.4335 2.2548 0.0000 35121.3087 -53093.6427 307.7111 -88214.9515 -52905.0363 308.2312 -12534.8480 -221.5895 456105.9536 0.8213 2.7160 SMD 3347900 -21.6708 -7.61897 -27.8681 0 0 -16.1793 PRESSURE: 3347900 -10907.4 45.0848 124.308 45.0848 -11673 76.5109 111.95 68.8021 -13175.8 GPRESSURE: 3347900 1035.62 37.5137 92.5787 123.928 489.985 152.071 -47.4545 104.702 -1127.03 PRESSAVG: 3347900 759.601 130.235 -18.4408 130.235 310.593 -14.0331 -33.3108 -26.3179 -1166.85 GPRESSAVG: 3347900 764.678 122.993 -24.2118 127.179 314.176 -25.2041 -34.2598 -21.6522 -1170.3 ENERGY: 3347900 6409.7287 12129.0547 5099.8311 260.9379 -113565.7257 1407.6021 1.9048 0.0000 35090.3785 -53166.2878 307.4401 -88256.6663 -52983.0263 308.3955 -11918.7233 132.8575 454890.0710 -32.2195 -30.4837 SMD 3348000 -21.5974 -7.99259 -27.8073 0 0 -20.4773 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3348000 -11683.9 8.74882 457.68 8.74882 -12126.4 -18.7689 440.139 -15.9396 -13470.9 GPRESSURE: 3348000 221.301 234.991 480.464 -45.1633 138.425 119.405 261.875 75.0062 -1306.46 PRESSAVG: 3348000 806.779 34.0397 43.6534 34.0397 474.246 64.9197 27.5588 62.1413 -1258.34 GPRESSAVG: 3348000 797.262 51.0604 50.4635 35.981 472.95 74.0903 26.9359 55.5054 -1253.97 TIMING: 3348000 CPU: 77908.4, 0.0232485/step Wall: 77908.4, 0.0232485/step, 17.1264 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3348000 6473.2249 12130.6126 5124.0322 258.5616 -113598.5256 1305.7787 2.9219 0.0000 35135.5943 -53167.7995 307.8362 -88303.3937 -52979.6464 308.2278 -12427.0530 -315.5786 455774.8483 7.5613 5.4152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3348000 WRITING COORDINATES TO DCD FILE AT STEP 3348000 WRITING COORDINATES TO RESTART FILE AT STEP 3348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3348000 FINISHED WRITING RESTART VELOCITIES SMD 3348100 -21.8347 -7.90668 -27.8075 0 0 -20.5305 PRESSURE: 3348100 -11615 72.5676 1.53467 72.5676 -12198.3 269.582 -17.2055 274.295 -13546.5 GPRESSURE: 3348100 428.144 82.7915 17.5739 18.4361 51.0251 82.5753 -80.9389 71.2722 -1380.87 PRESSAVG: 3348100 755.707 43.1817 43.6244 43.1817 442.984 82.3754 24.3561 87.8223 -1237.7 GPRESSAVG: 3348100 758.827 27.1695 46.1148 45.74 450.739 72.9686 28.2227 81.549 -1240.17 ENERGY: 3348100 6419.9795 12382.6832 5006.8179 256.9376 -113668.4890 1271.9988 1.6476 0.0000 35119.0250 -53209.3994 307.6911 -88328.4244 -53024.2852 309.0933 -12453.2823 -300.5680 455914.0969 -13.0032 -10.2012 SMD 3348200 -21.5787 -7.66062 -28.1764 0 -0 5.02746 PRESSURE: 3348200 -11039.8 231.21 423.653 231.21 -11510 112.091 401.097 117.623 -12806.9 GPRESSURE: 3348200 1231.19 21.818 401.196 5.12418 839.777 35.9164 379.58 -139.699 -733.341 PRESSAVG: 3348200 806.426 8.52278 -13.5572 8.52278 478.397 167.003 -32.8465 172.149 -1319.84 GPRESSAVG: 3348200 809.292 16.2264 -13.1234 2.20176 475.882 169.567 -38.9594 161.234 -1318.97 ENERGY: 3348200 6402.4321 12238.7407 5018.6363 224.8027 -114100.0704 1569.8817 1.6486 0.0000 35392.2550 -53251.6734 310.0849 -88643.9283 -53069.4190 309.4004 -11785.5609 445.8741 455235.2895 -11.6739 -11.2662 LDB: ============= START OF LOAD BALANCING ============== 77957.5 LDB: ============== END OF LOAD BALANCING =============== 77957.5 SMD 3348300 -21.2072 -7.88514 -28.0401 0 0 -4.50724 PRESSURE: 3348300 -11155.7 228.183 -79.164 228.183 -12208.5 265.234 -93.1797 269.309 -13499.7 GPRESSURE: 3348300 1155.86 -146.808 -97.9938 -76.0706 60.3192 -53.355 17.3532 -86.3584 -1542.2 PRESSAVG: 3348300 661.604 1.87075 29.7127 1.87075 527.998 110.688 8.63475 115.441 -1164.8 GPRESSAVG: 3348300 657.757 5.67591 30.0867 8.87038 520.183 112.47 7.86694 131.462 -1158.74 ENERGY: 3348300 6372.5997 12281.2502 4987.1109 232.3597 -113631.4950 1260.3664 1.0575 0.0000 35239.6920 -53257.0586 308.7483 -88496.7506 -53068.3717 309.7108 -12287.9511 -108.6721 455464.4060 8.2687 6.4002 LDB: ============= START OF LOAD BALANCING ============== 77959.9 LDB: TIME 77959.9 LOAD: AVG 1.54418 MAX 1.59436 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26003 LDB: TIME 77959.9 LOAD: AVG 1.54418 MAX 1.59436 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26003 LDB: ============== END OF LOAD BALANCING =============== 77959.9 SMD 3348400 -21.2202 -7.81859 -28.1552 0 -0 3.41774 PRESSURE: 3348400 -11601.6 37.6038 -84.2392 37.6038 -11567.6 350.051 -104.135 360.759 -13054.4 GPRESSURE: 3348400 919.783 44.7976 -39.4257 -6.23201 702.195 95.0616 -138.947 182.439 -924.534 PRESSAVG: 3348400 590.541 30.9167 27.2824 30.9167 449.508 88.2625 8.25235 92.1296 -1078.62 GPRESSAVG: 3348400 600.747 28.0633 20.0447 35.2984 453.288 94.1586 10.4021 82.4215 -1087.1 ENERGY: 3348400 6465.1534 12093.8406 4986.2037 257.9156 -113475.4668 1306.2934 1.9534 0.0000 35181.8711 -53182.2354 308.2417 -88364.1065 -52993.4764 308.7119 -12074.5200 232.4814 456323.4606 -12.8576 -11.0221 SMD 3348500 -21.0873 -7.60504 -28.1858 0 -0 5.47242 PRESSURE: 3348500 -11426.4 51.4301 242.858 51.4301 -11361.3 525.366 235.027 534.867 -13111.4 GPRESSURE: 3348500 889.404 -7.78718 64.1496 -50.5825 795.375 319.004 78.8906 307.792 -976.746 PRESSAVG: 3348500 609.9 45.8266 -53.1094 45.8266 582.55 85.8059 -70.1469 95.0778 -1146.56 GPRESSAVG: 3348500 605.896 47.7747 -47.8172 27.5268 585.247 91.6272 -70.8018 94.0021 -1144.53 ENERGY: 3348500 6438.5812 12188.2104 4944.0418 237.5665 -113860.3843 1569.6487 1.5504 0.0000 35330.4541 -53150.3311 309.5435 -88480.7853 -52956.8277 309.0162 -11966.3880 236.0109 456012.1431 15.2966 15.5380 SMD 3348600 -21.3528 -7.64297 -27.9792 0 0 -8.94719 PRESSURE: 3348600 -12180.3 -61.343 -199.204 -61.343 -11998.7 229.269 -202.968 238.52 -13371.2 GPRESSURE: 3348600 388.274 28.1055 -89.2733 12.631 291.36 89.4678 -150.825 171.372 -1317.5 PRESSAVG: 3348600 611.517 6.84943 16.0744 6.84943 470.702 -18.6404 8.11628 -10.242 -1179.78 GPRESSAVG: 3348600 614.886 1.35263 14.7525 17.32 467.51 -24.1195 7.92291 -4.78308 -1186.66 ENERGY: 3348600 6393.5214 12304.1593 4994.0718 236.7222 -113461.9559 1251.2487 1.5412 0.0000 35178.7398 -53101.9515 308.2142 -88280.6913 -52913.4577 309.0874 -12516.7384 -212.6219 457131.8013 -32.5216 -34.7539 SMD 3348700 -21.2167 -7.54991 -28.0903 0 0 -1.29985 PRESSURE: 3348700 -12079.5 -112.67 341.258 -112.67 -11221.2 -260.998 334.305 -256.22 -13548.9 GPRESSURE: 3348700 516.384 132.818 343.236 -80.0811 814.767 -191.173 289.701 1.32592 -1261.5 PRESSAVG: 3348700 611.768 -112.319 13.215 -112.319 560.216 39.3343 9.07289 45.444 -1192.71 GPRESSAVG: 3348700 610.654 -107.585 16.5042 -99.7018 559.381 28.8965 11.0707 51.512 -1190.31 ENERGY: 3348700 6468.6332 12174.5835 5027.6969 244.0382 -113555.8808 1308.2021 0.7773 0.0000 35177.3110 -53154.6387 308.2017 -88331.9497 -52968.6808 308.6348 -12283.2389 23.2171 456924.5330 -6.9091 -6.7587 SMD 3348800 -21.4347 -7.82723 -28.3386 0 -0 15.8823 PRESSURE: 3348800 -12321.1 -44.6602 -10.5944 -44.6602 -11660.2 138.654 -20.9704 146.03 -13739.1 GPRESSURE: 3348800 -66.6881 -112.948 -69.6689 -85.8137 528.134 106.966 -166.607 17.1038 -1792.46 PRESSAVG: 3348800 635.614 -18.9416 5.22682 -18.9416 535.7 -46.927 -8.59105 -40.1444 -1239.5 GPRESSAVG: 3348800 628.777 -25.2692 4.96399 -32.1412 526.615 -44.571 -3.03589 -36.4222 -1235.13 ENERGY: 3348800 6433.8809 12208.1961 4980.6367 260.3707 -113313.4724 1236.5075 1.1422 0.0000 35125.2238 -53067.5145 307.7454 -88192.7383 -52885.3562 309.1337 -12573.4567 -443.6727 457201.8470 -22.7276 -26.5784 SMD 3348900 -21.3269 -7.55574 -28.0283 0 0 -5.74687 PRESSURE: 3348900 -11476.4 -12.9246 111.431 -12.9246 -11578 172.131 83.3533 185.385 -13316.1 GPRESSURE: 3348900 879.147 -28.9254 55.2046 -13.1464 384.982 51.0195 123.497 168.255 -1419.45 PRESSAVG: 3348900 668.052 27.4842 105.728 27.4842 465.612 -64.2123 89.4559 -54.6203 -1034.04 GPRESSAVG: 3348900 669.441 29.8611 96.1099 29.6086 467.926 -62.7202 88.3883 -64.0008 -1032.07 ENERGY: 3348900 6292.5299 12228.7346 5013.1540 238.5256 -113238.4544 1038.4630 1.6842 0.0000 35417.8041 -53007.5591 310.3088 -88425.3632 -52814.6486 309.6621 -12123.4879 -51.7724 456686.8882 33.2095 35.0983 SMD 3349000 -21.0806 -7.76882 -27.5092 0 0 -41.8841 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3349000 -11793.6 -315.142 -103.436 -315.142 -11513.2 335.294 -120.638 351.947 -13400.2 GPRESSURE: 3349000 368.229 -121.795 -112.227 -40.504 395.157 103.741 8.29149 314.089 -1494.98 PRESSAVG: 3349000 663.555 -44.8874 46.5659 -44.8874 337.671 86.3718 24.2851 99.8255 -1143.42 GPRESSAVG: 3349000 661.929 -37.8713 52.3901 -43.3068 343.506 76.4716 27.26 105.13 -1153.83 TIMING: 3349000 CPU: 77931.7, 0.0233115/step Wall: 77931.7, 0.0233115/step, 17.1663 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3349000 6343.4727 12374.4249 5058.5071 252.2796 -113280.2275 1125.1099 2.2131 0.0000 35159.3547 -52964.8655 308.0444 -88124.2202 -52778.7990 308.9914 -12235.6833 -243.8660 457678.8864 -47.3987 -49.4654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3349000 WRITING COORDINATES TO DCD FILE AT STEP 3349000 WRITING COORDINATES TO RESTART FILE AT STEP 3349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3349000 FINISHED WRITING RESTART VELOCITIES SMD 3349100 -21.2775 -7.49754 -27.3787 0 0 -51.0188 PRESSURE: 3349100 -11155.7 -40.7289 464.851 -40.7289 -11469.6 429.963 441.602 448.192 -13045.2 GPRESSURE: 3349100 880.148 -94.935 312.661 -31.2831 594.057 267.635 397.971 232.911 -1098.22 PRESSAVG: 3349100 679.83 -1.53121 61.8646 -1.53121 463.553 127.91 41.0227 148.41 -1132.98 GPRESSAVG: 3349100 681.643 0.691182 58.7571 -3.82157 462.279 138.861 34.8678 142.968 -1118.41 ENERGY: 3349100 6357.7862 12292.0688 4985.6491 235.2166 -113626.8377 1521.1732 3.1862 0.0000 35180.1438 -53051.6139 308.2265 -88231.7577 -52866.4789 309.3119 -11890.1732 125.3295 456470.9006 3.4692 8.5044 SMD 3349200 -21.1825 -7.77663 -27.3126 0 0 -55.6771 PRESSURE: 3349200 -10936.2 -293.883 122.563 -293.883 -11366 473.419 109.512 478.722 -12873.3 GPRESSURE: 3349200 1035.61 -306.338 -211.759 -160.015 965.112 332.871 13.2637 322.428 -958.294 PRESSAVG: 3349200 708.106 26.0194 8.20629 26.0194 372.94 231.369 -8.02942 245.011 -1122.39 GPRESSAVG: 3349200 707.791 7.38333 19.0819 28.7773 381.461 238.293 -18.7547 238.958 -1128.3 ENERGY: 3349200 6417.5439 12429.0904 4981.9311 227.0042 -113617.0282 1322.4445 1.0354 0.0000 35203.6140 -53034.3645 308.4322 -88237.9785 -52849.0059 309.7113 -11725.1414 347.4753 456913.6861 -13.7831 -13.0161 SMD 3349300 -20.8633 -7.27939 -27.8345 0 0 -19.4892 PRESSURE: 3349300 -11746.9 58.3237 -46.5521 58.3237 -12228 163.308 -58.0701 163.13 -12512.2 GPRESSURE: 3349300 740.522 88.2429 -76.6386 85.1892 476.183 230.141 -61.8291 132.006 -515.684 PRESSAVG: 3349300 651.637 72.8378 -15.8903 72.8378 434.604 160.026 -28.4696 157.573 -1070.09 GPRESSAVG: 3349300 653.918 79.1826 -17.3337 76.7123 435.674 148.599 -28.7948 155.081 -1077.12 ENERGY: 3349300 6452.3586 12277.8647 5016.6283 242.0117 -113504.4949 1238.1916 0.4335 0.0000 35131.5190 -53145.4876 307.8005 -88277.0065 -52961.8878 308.3002 -12162.3771 233.6735 455978.2799 5.3844 4.1578 SMD 3349400 -20.8942 -7.1853 -28.1306 0 -0 1.01479 PRESSURE: 3349400 -11592.6 -6.8558 414.867 -6.8558 -12152.1 341.542 404.883 351.562 -13615.1 GPRESSURE: 3349400 905.363 17.9233 305.887 -114.909 263.189 204.076 293.976 277.836 -1253.29 PRESSAVG: 3349400 785.318 94.5037 -13.788 94.5037 372.735 184.782 -21.9465 190.628 -1104.31 GPRESSAVG: 3349400 773.8 90.2199 -26.1587 87.237 371.944 180.452 -6.24585 204.14 -1096.17 ENERGY: 3349400 6443.6074 12335.8222 5007.7749 249.1212 -113427.4115 1119.2220 0.9232 0.0000 35038.9340 -53232.0067 306.9893 -88270.9407 -53052.3032 308.8956 -12453.2489 -28.2445 455821.3021 17.9138 16.5255 SMD 3349500 -21.1733 -7.69596 -27.8716 0 0 -17.0517 PRESSURE: 3349500 -11396.3 317.79 106.944 317.79 -11803.7 37.3048 103.936 59.8153 -13088.7 GPRESSURE: 3349500 862.225 -3.81975 160.248 2.24077 467.922 18.335 35.4778 108.189 -1015.74 PRESSAVG: 3349500 678.588 111.567 172.202 111.567 462.74 92.9145 167.229 108.867 -1146.31 GPRESSAVG: 3349500 687.079 112.124 176.747 112.827 443.718 107.952 158.515 100.378 -1148.11 ENERGY: 3349500 6338.7238 12108.1620 5028.0450 251.6986 -113295.9468 1147.3380 1.9518 0.0000 35203.5589 -53216.4686 308.4317 -88420.0275 -53025.9428 308.2941 -12096.2251 104.8030 455951.0930 -1.6591 -5.7713 SMD 3349600 -21.0661 -7.74088 -27.4963 0 0 -43.1982 PRESSURE: 3349600 -11670.5 226.204 155.823 226.204 -11796.5 -111.934 153.927 -97.5685 -13152 GPRESSURE: 3349600 511.921 81.4355 85.2443 18.7418 396.543 -25.8963 116.627 -17.7832 -1147.86 PRESSAVG: 3349600 628.138 76.2782 18.9966 76.2782 484.703 80.1257 14.5705 95.9978 -1143.47 GPRESSAVG: 3349600 622.206 89.9937 17.6259 75.919 487.08 80.2302 22.9789 96.9137 -1143.7 ENERGY: 3349600 6353.5938 12376.0028 5036.7435 246.2517 -113384.9477 1018.1350 1.2028 0.0000 35114.6335 -53238.3847 307.6526 -88353.0181 -53046.7469 308.2670 -12206.3615 -79.8002 456248.8209 -10.2105 -11.4701 SMD 3349700 -21.1937 -7.68805 -27.3468 0 0 -53.6484 PRESSURE: 3349700 -11691.5 -34.7479 138.952 -34.7479 -11665.9 55.4869 126.072 74.0887 -13579.1 GPRESSURE: 3349700 441.6 -50.4015 38.389 -157.925 212.892 132.662 77.3154 20.0638 -1593.65 PRESSAVG: 3349700 560.72 154.923 -16.9939 154.923 452.981 32.9306 -21.6745 47.639 -1112.23 GPRESSAVG: 3349700 566.403 141.801 -12.4662 155.859 460.208 23.2407 -27.7974 46.0618 -1108.13 ENERGY: 3349700 6451.1167 12095.6624 5045.7529 244.7258 -113253.5446 1111.5153 1.5647 0.0000 35134.8019 -53168.4049 307.8293 -88303.2069 -52982.0394 308.4300 -12312.1848 -313.0515 456942.6676 -32.8443 -27.1728 SMD 3349800 -21.0219 -7.33317 -27.415 0 0 -48.9857 PRESSURE: 3349800 -11475.7 54.8367 -155.383 54.8367 -11268 -4.95014 -169.687 17.6055 -12892 GPRESSURE: 3349800 932.104 160.828 -74.8156 -52.7246 756.656 -138.109 -168.662 -95.7015 -856.181 PRESSAVG: 3349800 561.005 26.7568 -62.3877 26.7568 539.106 7.70004 -79.6791 27.0256 -1065.97 GPRESSAVG: 3349800 559.932 39.0946 -60.1263 30.3474 541.932 12.3013 -75.7052 35.6433 -1072.32 ENERGY: 3349800 6392.3567 12235.3988 5020.7965 257.3157 -113344.0305 1150.8053 1.8852 0.0000 35080.1528 -53205.3195 307.3505 -88285.4723 -53025.0882 308.6617 -11878.5531 277.5264 456510.6274 11.3810 9.8485 SMD 3349900 -21.247 -7.48696 -27.6397 0 0 -33.4378 PRESSURE: 3349900 -12358 141.197 318.304 141.197 -11568.8 68.1973 304.538 77.8293 -12744.9 GPRESSURE: 3349900 176.08 98.5051 301.562 99.1965 615.443 -14.0198 157.619 117.454 -995.24 PRESSAVG: 3349900 727.731 47.3408 -10.451 47.3408 503.084 210.509 -23.48 225.557 -1159.25 GPRESSAVG: 3349900 730.902 45.6166 -16.8441 46.6711 506.983 210.284 -21.8858 227.641 -1162.02 ENERGY: 3349900 6496.8562 12323.9244 4984.8295 239.2292 -113545.6211 1186.5864 0.9780 0.0000 35083.3615 -53229.8559 307.3786 -88313.2173 -53049.1160 308.3095 -12223.9003 -67.9057 455942.6382 23.8539 25.2895 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3350000 -21.5268 -7.8045 -27.7452 0 0 -26.1828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3350000 -11669.2 -253.989 119.125 -253.989 -11841.7 67.4727 105.155 69.3865 -13370.3 GPRESSURE: 3350000 654.445 -16.2126 -77.917 151.696 581.659 195.739 -67.2986 147.028 -1379.99 PRESSAVG: 3350000 495.996 79.1118 48.7548 79.1118 526.642 106.812 31.4131 114.765 -954.689 GPRESSAVG: 3350000 495.891 70.5812 56.0602 86.0186 514.666 109.927 31.1283 104.824 -948.025 TIMING: 3350000 CPU: 77954.9, 0.0231887/step Wall: 77954.9, 0.0231887/step, 17.0695 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3350000 6418.6529 12319.2182 5052.6311 249.8539 -113565.9086 1277.7105 1.4695 0.0000 35083.8834 -53162.4891 307.3832 -88246.3724 -52981.1450 308.4888 -12293.7411 -47.9613 456323.1957 22.6498 20.8442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3350000 WRITING COORDINATES TO DCD FILE AT STEP 3350000 WRITING COORDINATES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART VELOCITIES SMD 3350100 -21.6086 -7.52552 -27.278 0 0 -58.7126 PRESSURE: 3350100 -11674.8 -162.137 175.951 -162.137 -12089.2 287.936 169.456 289.517 -12977.8 GPRESSURE: 3350100 580.911 -93.3325 48.509 7.81255 316.745 133.687 -3.68526 234.407 -943.847 PRESSAVG: 3350100 581.311 65.7114 81.4593 65.7114 483.39 72.2925 72.2222 75.9735 -1001.73 GPRESSAVG: 3350100 576.796 73.744 77.1097 61.2363 484.959 76.5957 69.1872 74.4585 -1003.58 ENERGY: 3350100 6467.8845 12262.0888 5080.8123 259.7487 -113641.6390 1235.9816 0.5831 0.0000 35157.0498 -53177.4902 308.0242 -88334.5400 -52991.2988 308.3367 -12247.2741 -15.3969 456096.6669 20.9901 19.3934 SMD 3350200 -21.5116 -7.66118 -27.2343 0 0 -61.8129 PRESSURE: 3350200 -11497.6 19.4671 58.6262 19.4671 -12041.1 183.152 54.823 188.375 -12643.9 GPRESSURE: 3350200 731.63 29.4981 85.6967 174.1 529.932 -105.855 -148.882 -102.617 -564.645 PRESSAVG: 3350200 428.525 14.2027 56.8252 14.2027 543.069 90.8481 52.696 95.1075 -1036.32 GPRESSAVG: 3350200 427.603 9.79067 52.8159 11.7337 546.351 77.7269 54.4111 101.784 -1037.98 ENERGY: 3350200 6451.7737 12190.7267 5100.9055 233.1326 -113587.7117 1247.1124 0.5220 0.0000 35191.4388 -53172.1001 308.3255 -88363.5389 -52985.6991 308.0423 -12060.8372 232.3058 455181.7379 -21.5764 -21.3436 SMD 3350300 -21.05 -7.32572 -27.422 0 0 -48.8469 PRESSURE: 3350300 -11616.5 -110.06 13.9951 -110.06 -12401.4 290.778 2.92301 297.215 -13156 GPRESSURE: 3350300 198.419 -34.8664 41.8364 -64.4301 -39.8329 227.087 -109.534 154.729 -1192 PRESSAVG: 3350300 553.868 -11.0842 -12.7237 -11.0842 468.817 56.6212 -16.7367 62.3327 -916.7 GPRESSAVG: 3350300 561.104 -3.45393 -10.1089 -13.2118 465.963 57.9553 -19.8126 61.3267 -918.479 ENERGY: 3350300 6545.1642 12324.0085 5040.6425 244.7555 -113153.9912 986.7726 0.7351 0.0000 34930.4733 -53081.4396 306.0391 -88011.9129 -52906.4881 307.8229 -12391.3355 -344.4726 456799.8685 35.3283 36.1960 SMD 3350400 -21.2578 -7.67074 -27.6573 0 0 -32.5679 PRESSURE: 3350400 -11254 -30.0894 273.643 -30.0894 -11600.1 423.757 250.638 428.97 -12923.3 GPRESSURE: 3350400 844.776 -127.833 240.737 -60.1749 665.142 197.378 63.7958 345.113 -921.596 PRESSAVG: 3350400 629.911 6.15743 -54.1095 6.15743 448.149 10.2234 -75.964 16.1066 -1001.48 GPRESSAVG: 3350400 630.152 -6.76117 -52.7102 4.20753 444.61 14.8612 -66.6206 7.91622 -998.399 ENERGY: 3350400 6478.5856 12310.8195 4947.5718 235.5606 -113376.3823 1266.9839 2.6225 0.0000 35084.1546 -53050.0837 307.3855 -88134.2384 -52866.7549 308.4504 -11925.8029 196.1071 455045.8703 25.5269 25.4543 SMD 3350500 -21.5146 -7.72799 -28.2984 0 -0 11.9102 PRESSURE: 3350500 -11797.3 -62.1028 160.308 -62.1028 -11861.6 247.597 161.63 255.2 -13677.4 GPRESSURE: 3350500 389.855 -6.70028 81.501 88.5781 98.7205 87.4096 -6.7389 122.237 -1264.41 PRESSAVG: 3350500 765.332 5.75184 82.6906 5.75184 370.725 87.3552 73.0754 92.3874 -1141.28 GPRESSAVG: 3350500 763.45 7.57241 91.3433 13.936 375.841 80.6956 63.3829 104.135 -1145.38 ENERGY: 3350500 6416.2202 12243.5109 5016.0873 245.4669 -113227.2795 1157.9487 1.4273 0.0000 35135.0288 -53011.5894 307.8313 -88146.6183 -52823.5033 308.2320 -12445.4262 -258.6110 457105.7569 -1.7405 -2.0290 SMD 3350600 -21.3966 -7.79033 -27.9959 0 0 -9.18152 PRESSURE: 3350600 -11616 -328.203 -63.5043 -328.203 -11199.2 231.377 -62.0537 230.034 -13018.7 GPRESSURE: 3350600 1071.19 -258.382 -90.5001 -178.453 1059.2 274.567 -27.1102 158.357 -850.523 PRESSAVG: 3350600 645.022 -9.83643 54.1304 -9.83643 468.397 169.505 54.8221 174.155 -1021.45 GPRESSAVG: 3350600 650.441 -2.38245 48.474 -22.044 467.633 181.494 64.1134 177.072 -1018.72 ENERGY: 3350600 6401.5920 12262.4949 5036.9915 254.9535 -113651.8244 1430.1042 1.2522 0.0000 35306.5060 -52957.9301 309.3336 -88264.4361 -52770.4962 309.3804 -11944.6467 426.6214 454323.6240 30.6549 33.1192 SMD 3350700 -21.1147 -7.57587 -27.7379 0 0 -27.1734 PRESSURE: 3350700 -11784.6 99.5229 -167.719 99.5229 -11726.1 -72.3602 -175.076 -79.5152 -12522.9 GPRESSURE: 3350700 755.318 17.2204 8.75735 140.931 840.795 127.007 -194.819 202.449 -512.765 PRESSAVG: 3350700 583.218 -55.4998 42.7128 -55.4998 515.18 10.838 41.8411 5.97836 -1101.77 GPRESSAVG: 3350700 576.374 -66.6764 45.626 -56.5835 513.865 12.0501 42.644 -0.54849 -1102.45 ENERGY: 3350700 6444.4725 12247.6556 5023.3443 238.7512 -113508.5737 1264.2792 2.3351 0.0000 35276.1541 -53011.5817 309.0677 -88287.7358 -52827.6046 309.5385 -12011.1647 361.1161 453972.4632 -1.1234 -4.0703 SMD 3350800 -21.1868 -7.47403 -27.9247 0 0 -14.2614 PRESSURE: 3350800 -12380.3 -121.309 -275.527 -121.309 -12447.7 -52.7603 -278.344 -53.5536 -13756.5 GPRESSURE: 3350800 320.688 -28.318 -122.37 18.0517 -70.3105 151.233 -102.548 40.1083 -1646.2 PRESSAVG: 3350800 617.968 -75.8954 103.377 -75.8954 354.025 69.2122 99.4999 66.3147 -1078.67 GPRESSAVG: 3350800 615.847 -65.5715 103.653 -75.1579 351.668 55.5295 94.9141 66.4145 -1078.27 ENERGY: 3350800 6457.1310 12200.4011 4983.5380 239.5305 -113393.6593 1143.8978 1.0326 0.0000 35333.5393 -53034.5888 309.5705 -88368.1282 -52847.9771 309.8984 -12861.5078 -465.2733 455948.7091 -35.5589 -36.9179 SMD 3350900 -21.1728 -7.15592 -27.8663 0 0 -18.3878 PRESSURE: 3350900 -11798.1 34.6222 67.3622 34.6222 -11769.6 256.999 63.3198 255.248 -13686.4 GPRESSURE: 3350900 360.191 164.057 57.0202 98.4089 471.876 259.335 196.509 130.328 -1377.82 PRESSAVG: 3350900 630.418 -44.5551 -10.3894 -44.5551 447.234 66.3897 -14.4734 66.9232 -987.049 GPRESSAVG: 3350900 639.739 -44.9658 -9.08941 -35.4536 438.066 73.8745 -17.3553 71.9179 -992.4 ENERGY: 3350900 6412.4443 12345.6872 5019.3784 232.6071 -113310.7996 957.9435 0.5714 0.0000 35259.6357 -53082.5320 308.9230 -88342.1676 -52893.6515 309.1790 -12418.0347 -181.9183 455560.2224 30.2010 28.4685 SMD 3351000 -21.1395 -7.04513 -27.2629 0 0 -60.3848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3351000 -10858.5 -190.803 57.7101 -190.803 -11218.8 -98.1943 47.2279 -110.165 -12564.5 GPRESSURE: 3351000 1357.57 -9.41465 176.681 -109.496 871.231 -12.8336 77.4163 25.5241 -343.19 PRESSAVG: 3351000 696.369 -91.4354 76.029 -91.4354 368.101 24.7838 73.2813 18.0533 -1182.4 GPRESSAVG: 3351000 678.999 -91.5494 74.4691 -99.0731 372.589 29.0562 72.3419 13.9554 -1169.46 TIMING: 3351000 CPU: 77978.2, 0.0232839/step Wall: 77978.2, 0.0232839/step, 17.133 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3351000 6468.0911 12340.6431 4974.2100 218.6981 -113660.6231 1300.5244 2.1302 0.0000 35318.2251 -53038.1011 309.4363 -88356.3262 -52849.8956 310.0275 -11547.2689 628.5381 454280.7217 -39.3102 -39.2903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3351000 WRITING COORDINATES TO DCD FILE AT STEP 3351000 WRITING COORDINATES TO RESTART FILE AT STEP 3351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3351000 FINISHED WRITING RESTART VELOCITIES SMD 3351100 -21.2466 -7.21854 -26.7887 0 0 -93.3974 PRESSURE: 3351100 -11827.1 -362.766 48.1704 -362.766 -11657.7 115.928 31.5082 112.346 -12631 GPRESSURE: 3351100 498.164 -26.5566 118.661 -122.466 100.152 112.588 95.9121 90.371 -959.928 PRESSAVG: 3351100 577.344 -168.845 31.4153 -168.845 511.028 108.068 21.3383 100.612 -1100.97 GPRESSAVG: 3351100 580.877 -173.332 26.6097 -160.82 511.973 108.824 29.3092 89.402 -1115.77 ENERGY: 3351100 6382.6882 12145.3898 4990.1705 237.3960 -113153.9578 1027.9962 1.9826 0.0000 35343.5135 -53024.8211 309.6579 -88368.3346 -52833.5922 309.4743 -12038.5914 -120.5371 455732.3642 -4.1998 -7.6392 SMD 3351200 -21.2201 -7.38511 -26.7822 0 0 -93.9205 PRESSURE: 3351200 -11854.8 -334.635 243.872 -334.635 -11305.8 -72.4903 227.115 -73.646 -12823.2 GPRESSURE: 3351200 226.771 -104.679 -22.4009 -87.2107 404.583 13.3808 99.5923 56.9332 -1151.9 PRESSAVG: 3351200 648.168 -138.704 61.313 -138.704 443.07 124.535 44.1154 123.16 -1142 GPRESSAVG: 3351200 653.976 -129.83 59.5573 -139.794 448.949 120.717 41.3009 138.509 -1143.56 ENERGY: 3351200 6432.5828 12198.3935 4998.3971 249.3115 -113537.5788 1166.4027 2.3218 0.0000 35507.9063 -52982.2630 311.0982 -88490.1694 -52794.6872 309.3747 -11994.5961 -173.5167 455253.3225 -16.9209 -13.5462 SMD 3351300 -21.0777 -7.28144 -27.3205 0 0 -56.5886 PRESSURE: 3351300 -11319.6 -249.579 -26.15 -249.579 -11954 -67.9087 -67.7465 -71.8202 -13861.9 GPRESSURE: 3351300 566.877 -34.2637 70.2407 -106.376 302.205 -198.804 -131.765 -27.3166 -1659.13 PRESSAVG: 3351300 749.455 -145.096 23.9695 -145.096 505.458 37.4344 -6.82507 31.6685 -1167.69 GPRESSAVG: 3351300 745.569 -148.857 30.031 -144.239 507.527 37.8753 -7.27482 29.4418 -1156.13 ENERGY: 3351300 6500.4929 12275.7466 4972.5791 245.0591 -113257.1736 953.4299 3.6371 0.0000 35374.3274 -52931.9015 309.9279 -88306.2289 -52742.5972 311.0179 -12378.4951 -263.3492 454922.8016 29.0761 32.3229 SMD 3351400 -20.9785 -7.31176 -27.4991 0 0 -44.253 PRESSURE: 3351400 -11119 -161.273 47.3529 -161.273 -11733.9 81.455 7.55808 79.1209 -13563.4 GPRESSURE: 3351400 750.332 120.204 150.945 -187.424 620.76 139.967 110.887 22.9556 -1320.12 PRESSAVG: 3351400 794.036 -71.763 36.3434 -71.763 457.186 50.88 -2.09678 47.9448 -1302.59 GPRESSAVG: 3351400 790.99 -76.5375 37.2795 -75.4868 466.588 44.3406 -1.28338 62.6609 -1298.12 ENERGY: 3351400 6359.8794 12225.9971 5073.6410 241.6778 -113163.3103 1048.3704 3.2742 0.0000 35276.9457 -52933.5247 309.0747 -88210.4704 -52734.6239 309.6702 -12138.7551 16.9887 455418.6456 -17.1215 -13.5138 SMD 3351500 -20.859 -7.28868 -27.0224 0 0 -77.4407 PRESSURE: 3351500 -11669.2 -127.911 -123.486 -127.911 -11505.2 -138.705 -166.94 -145.364 -13355.7 GPRESSURE: 3351500 682.947 -161.658 -168.808 119.322 637.57 9.89486 -99.3765 -4.66775 -1203.68 PRESSAVG: 3351500 772.01 -53.8 -7.52698 -53.8 407.594 -32.7313 -52.33 -36.4721 -1222.26 GPRESSAVG: 3351500 789.566 -58.2432 -10.213 -54.7562 395.663 -20.4851 -51.3166 -46.0818 -1229.04 ENERGY: 3351500 6390.5311 12166.9390 5017.6527 244.3708 -113106.4740 991.3090 3.0236 0.0000 35320.4601 -52972.1876 309.4559 -88292.6477 -52781.2155 310.0411 -12176.7180 38.9468 454384.4112 -14.2190 -14.6040 SMD 3351600 -21.1322 -7.06703 -27.3833 0 0 -52.4378 PRESSURE: 3351600 -11873.9 164.742 246.268 164.742 -11721.8 -424.622 209 -430.761 -13499.6 GPRESSURE: 3351600 789.58 75.2095 171.506 116.858 754.191 -261.854 67.1494 -320.724 -1218.44 PRESSAVG: 3351600 692.636 -80.4696 -49.8668 -80.4696 399.597 -28.0059 -90.231 -32.8695 -1198.6 GPRESSAVG: 3351600 693.257 -73.5189 -57.1701 -69.2085 402.111 -23.6182 -83.4501 -45.9412 -1196.04 ENERGY: 3351600 6426.9831 12242.5073 5081.5290 234.5325 -113161.8968 915.3006 2.1856 0.0000 35232.0621 -53026.7965 308.6814 -88258.8586 -52837.1233 309.4487 -12365.0900 108.4448 454269.2414 -35.4561 -33.5565 SMD 3351700 -21.2092 -7.9331 -27.4028 0 0 -51.1499 PRESSURE: 3351700 -11823.7 179.977 -39.7035 179.977 -11877.8 -340.111 -61.7451 -347.43 -13376.2 GPRESSURE: 3351700 569.339 126.944 -61.639 122.733 657.786 1.78874 -57.8348 24.9771 -1077.7 PRESSAVG: 3351700 686.071 42.9561 -33.8324 42.9561 593.256 -84.0413 -61.9805 -91.926 -1272.96 GPRESSAVG: 3351700 671.591 38.1842 -40.3376 36.3095 585.874 -97.9969 -65.0998 -83.5695 -1273.81 ENERGY: 3351700 6467.5778 12242.3715 5078.7204 246.4746 -113208.0381 1067.6411 1.9195 0.0000 35194.6780 -52908.6552 308.3539 -88103.3332 -52719.4925 308.9253 -12359.2434 49.8086 454213.2591 2.1226 -5.4475 SMD 3351800 -21.3824 -7.69596 -27.6413 0 0 -34.6465 PRESSURE: 3351800 -11458.7 -102.587 -114.545 -102.587 -11078.3 -642.338 -138.116 -653.858 -12910.7 GPRESSURE: 3351800 949.538 7.57432 -165.892 -21.5659 1004.22 -336.514 -87.5496 -333.232 -842.985 PRESSAVG: 3351800 777.689 66.7593 134.659 66.7593 582.822 -82.4399 114.756 -90.4059 -1423.1 GPRESSAVG: 3351800 775.534 72.7157 145.402 63.2826 581.814 -73.5077 105.141 -87.3337 -1427.59 ENERGY: 3351800 6420.6141 12245.3790 5062.5710 249.9524 -113650.5472 1395.5731 1.4126 0.0000 35302.6882 -52972.3569 309.3002 -88275.0450 -52784.0190 309.3982 -11815.9163 370.2573 453732.7139 -20.8616 -23.4138 SMD 3351900 -21.3042 -7.67129 -27.7525 0 0 -26.9894 PRESSURE: 3351900 -11841.5 223.902 263.33 223.902 -12423.2 302.614 243.048 280.832 -13516.2 GPRESSURE: 3351900 505.896 141.738 168.94 238.358 85.0102 41.4357 15.0753 -11.1222 -1322.57 PRESSAVG: 3351900 743.201 102.262 23.3598 102.262 546.436 -80.8017 4.02954 -99.6385 -1275.51 GPRESSAVG: 3351900 750.163 115.225 10.7511 99.1223 548.283 -81.475 18.3811 -100.083 -1270.98 ENERGY: 3351900 6439.4857 12281.6068 5098.0113 230.3323 -113506.6834 1204.7953 1.8177 0.0000 35256.9880 -52993.6463 308.8998 -88250.6343 -52815.0826 310.1509 -12593.6319 -243.8870 454752.3564 4.7084 9.1563 SMD 3352000 -21.1139 -7.64764 -27.8174 0 0 -22.5524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3352000 -11349.7 222.676 121.539 222.676 -11315.3 576.589 108.955 562.195 -13081.4 GPRESSURE: 3352000 916.413 429.905 176.674 212.213 699.394 316.847 31.2555 314.307 -965.487 PRESSAVG: 3352000 728.55 44.3184 113.109 44.3184 461.062 -53.0208 95.3004 -71.4072 -1092.8 GPRESSAVG: 3352000 724.387 28.3323 119.592 48.1159 461.677 -54.0053 88.8149 -86.2678 -1094.24 TIMING: 3352000 CPU: 78001.6, 0.0234373/step Wall: 78001.6, 0.0234373/step, 17.2394 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3352000 6273.4998 12291.2174 5071.4134 241.5061 -113337.7288 1329.2241 0.9170 0.0000 35117.5533 -53012.3977 307.6782 -88129.9509 -52822.2084 309.1363 -11915.4944 216.7732 455173.6687 32.2709 30.6072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3352000 WRITING COORDINATES TO DCD FILE AT STEP 3352000 WRITING COORDINATES TO RESTART FILE AT STEP 3352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3352000 FINISHED WRITING RESTART VELOCITIES SMD 3352100 -21.0349 -7.71287 -28.1293 0 0 -0.948738 PRESSURE: 3352100 -11874.1 -28.4657 129.265 -28.4657 -11715.6 37.6294 137.904 25.6829 -13130.6 GPRESSURE: 3352100 545.4 112.083 132.649 11.3783 367.252 60.9775 277.381 33.3322 -1056.73 PRESSAVG: 3352100 666.861 20.4139 11.1676 20.4139 514.882 100.046 11.6991 89.6217 -1122.05 GPRESSAVG: 3352100 671.034 8.33048 21.9055 30.8648 514.452 96.8884 11.8397 103.351 -1125.77 ENERGY: 3352100 6392.3242 12408.3398 5067.3595 245.1679 -113219.8435 1102.2472 1.4619 0.0000 35071.4346 -52931.5084 307.2741 -88002.9430 -52750.8782 308.0488 -12240.1022 -48.0244 455582.2083 19.8991 19.9063 SMD 3352200 -20.9656 -7.73195 -28.4291 0 -0 19.8058 PRESSURE: 3352200 -12176.1 -210.251 -258.485 -210.251 -11854.6 400.618 -241.402 389.738 -13159.5 GPRESSURE: 3352200 302.151 -93.963 -60.8782 -152.094 319.555 248.972 -63.0648 84.1287 -1023.77 PRESSAVG: 3352200 656.001 28.663 -10.1532 28.663 512.201 122.132 3.07108 109.087 -1193.27 GPRESSAVG: 3352200 657.452 50.3541 -14.4129 16.1984 511.884 119.24 0.232624 108.988 -1193.45 ENERGY: 3352200 6468.9050 12273.3739 5049.6053 255.2533 -113307.6857 1247.4663 1.4352 0.0000 35117.7642 -52893.8826 307.6800 -88011.6468 -52708.1177 309.1115 -12396.7423 -134.0224 456161.0710 -8.3570 -8.0393 LDB: ============= START OF LOAD BALANCING ============== 78050.8 LDB: ============== END OF LOAD BALANCING =============== 78050.8 SMD 3352300 -20.9677 -7.86118 -28.2374 0 -0 6.41906 PRESSURE: 3352300 -12249.7 -109.315 -119.671 -109.315 -11489.4 349.989 -117.27 346.459 -13171.6 GPRESSURE: 3352300 98.6808 -151.525 -62.065 -73.8301 352.315 142.041 121.897 238.301 -1355.59 PRESSAVG: 3352300 614.295 -47.6852 -57.4335 -47.6852 419.083 90.8945 -48.175 82.3318 -1096.55 GPRESSAVG: 3352300 608.919 -48.7195 -57.1543 -52.5383 414.275 92.7448 -46.6433 83.4727 -1093.34 ENERGY: 3352300 6394.2495 12287.3230 5044.1304 255.9647 -113261.2612 1110.7418 0.9737 0.0000 35257.6772 -52910.2009 308.9058 -88167.8782 -52725.4044 309.6540 -12303.5517 -301.5304 455316.7459 -21.0560 -23.3806 LDB: ============= START OF LOAD BALANCING ============== 78053.1 LDB: TIME 78053.1 LOAD: AVG 1.53648 MAX 1.59224 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25365 LDB: TIME 78053.1 LOAD: AVG 1.53648 MAX 1.59224 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25365 LDB: ============== END OF LOAD BALANCING =============== 78053.1 SMD 3352400 -21.0049 -8.12197 -27.979 0 0 -11.6032 PRESSURE: 3352400 -11457.7 -71.7713 42.5964 -71.7713 -11728.2 79.6366 31.0337 90.2172 -13193.7 GPRESSURE: 3352400 1071.23 65.1427 -130.466 -6.69553 597.067 -71.7343 21.6589 -61.0542 -798.857 PRESSAVG: 3352400 698.598 -62.1245 28.6157 -62.1245 390.829 63.6763 24.8208 65.7315 -1138.28 GPRESSAVG: 3352400 702.687 -76.9464 28.6463 -54.5725 397.262 55.4693 23.5709 62.1825 -1133.7 ENERGY: 3352400 6372.7766 12376.5869 4989.5780 245.6083 -113623.1792 1314.4793 0.7431 0.0000 35393.7276 -52929.6794 310.0978 -88323.4069 -52743.3012 310.3688 -12126.5282 289.8135 454256.1837 -16.2844 -11.2510 SMD 3352500 -20.936 -8.11009 -28.5925 0 -0 30.9532 PRESSURE: 3352500 -11630.8 260.211 114.013 260.211 -11493.2 75.8338 97.7097 90.531 -13567.3 GPRESSURE: 3352500 655.654 228.336 190.219 260.689 700.208 129.818 -3.34315 95.2536 -1560.79 PRESSAVG: 3352500 631.528 50.3832 -3.33399 50.3832 488.92 16.0767 -16.8405 30.9095 -1193.5 GPRESSAVG: 3352500 623.659 60.0861 -6.58553 46.2285 491.576 27.4485 -20.9219 32.0125 -1191.79 ENERGY: 3352500 6227.1675 12290.9554 5016.7217 246.4201 -113268.8902 1180.7898 1.1171 0.0000 35318.4496 -52987.2690 309.4383 -88305.7186 -52795.9711 310.1193 -12230.4271 -68.3094 455232.8094 -24.3517 -25.5198 SMD 3352600 -20.8136 -8.42538 -28.6952 0 -0 38.0206 PRESSURE: 3352600 -11305.1 445.602 194.768 445.602 -11512.1 107.375 172.673 125.792 -13390.8 GPRESSURE: 3352600 794.951 141.911 120.838 271.862 541.496 4.61819 109.224 9.72378 -1244.02 PRESSAVG: 3352600 745.36 -20.0684 75.1338 -20.0684 502.109 10.1314 56.188 25.4589 -1159.28 GPRESSAVG: 3352600 742.877 -19.8006 75.1182 -15.4976 501.691 0.484628 63.3602 31.676 -1162.58 ENERGY: 3352600 6377.6018 12334.6679 5015.2131 243.3894 -113284.4566 1248.7089 1.9884 0.0000 35089.4558 -52973.4312 307.4320 -88062.8870 -52791.4813 309.5181 -12069.3297 30.8079 454676.8669 29.3962 27.3307 SMD 3352700 -20.537 -8.93177 -28.7823 0 -0 43.9996 PRESSURE: 3352700 -11502.4 256.77 174.75 256.77 -11789.3 294.217 171.462 299.394 -13553.3 GPRESSURE: 3352700 712.239 307.297 -84.3802 216.191 609.821 321.975 -131.993 199.543 -1101.64 PRESSAVG: 3352700 694.824 18.027 95.0846 18.027 477.628 26.0058 80.5979 36.591 -1236.55 GPRESSAVG: 3352700 698.104 15.947 102.711 22.9866 478.833 31.459 68.1737 33.5645 -1233.48 ENERGY: 3352700 6458.2550 12245.7349 5047.4701 247.7513 -113239.9373 1128.3968 0.8312 0.0000 35124.9505 -52986.5475 307.7430 -88111.4980 -52804.5870 308.6990 -12281.6678 73.4748 455035.3037 -21.3649 -18.8465 SMD 3352800 -20.3857 -8.86512 -28.7264 0 -0 40.0474 PRESSURE: 3352800 -11811.8 -41.6251 399.709 -41.6251 -12115.5 -25.6924 401.219 -19.793 -13405.8 GPRESSURE: 3352800 542.925 41.9867 343.077 152.684 343.1 77.6607 314.463 -28.0082 -1149.42 PRESSAVG: 3352800 737.067 -105.637 123.981 -105.637 466.121 78.3802 118.419 82.0639 -1146.6 GPRESSAVG: 3352800 742.114 -101.131 126.477 -106.881 462.164 77.143 117.394 73.6156 -1149.24 ENERGY: 3352800 6423.4972 12171.5676 5052.5401 254.0884 -113456.7377 1200.1899 1.4648 0.0000 35300.7568 -53052.6329 309.2833 -88353.3898 -52866.9575 309.9423 -12444.3438 -87.7976 454882.7921 18.8618 18.3467 SMD 3352900 -20.5894 -8.75537 -28.7568 0 -0 42.0909 PRESSURE: 3352900 -11240 83.4298 -124.258 83.4298 -11701.1 160.043 -118.703 154.385 -13222.8 GPRESSURE: 3352900 968.229 219.537 -55.1803 -3.11294 560.818 133.039 9.8988 -156.97 -1119.97 PRESSAVG: 3352900 714.805 10.3266 137.87 10.3266 436.622 56.5293 143.406 58.7856 -1098.8 GPRESSAVG: 3352900 709.156 5.99254 134.494 3.86966 439.186 50.0689 152.521 59.0045 -1100.41 ENERGY: 3352900 6343.6008 12147.0669 5031.3174 245.1855 -113702.4476 1510.2078 1.7685 0.0000 35272.7713 -53150.5293 309.0381 -88423.3006 -52970.3519 309.7763 -12054.6231 136.3584 455385.3326 17.5421 15.9766 SMD 3353000 -20.6101 -8.39251 -28.9541 0 -0 55.7319 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3353000 -11588 171.013 -13.7621 171.013 -11712.1 -250.61 -16.9003 -250.944 -13068.4 GPRESSURE: 3353000 854.848 -25.0065 -140.036 -133.144 304.725 -263.132 20.2967 -108.11 -911.636 PRESSAVG: 3353000 690.024 -23.1108 26.954 -23.1108 450.736 -0.795198 28.8948 -6.41346 -1110.58 GPRESSAVG: 3353000 698.859 -20.5082 16.6402 -17.7017 451.373 2.66175 33.5796 -1.56804 -1110.73 TIMING: 3353000 CPU: 78025.1, 0.0234258/step Wall: 78025.1, 0.0234258/step, 17.2244 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3353000 6334.1466 12219.0993 5018.5464 245.2173 -113292.7134 1189.5548 0.9412 0.0000 35169.2679 -53115.9398 308.1313 -88285.2077 -52928.6469 309.3000 -12122.8255 82.6457 455851.4881 10.0586 13.1677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3353000 WRITING COORDINATES TO DCD FILE AT STEP 3353000 WRITING COORDINATES TO RESTART FILE AT STEP 3353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3353000 FINISHED WRITING RESTART VELOCITIES SMD 3353100 -20.5752 -8.20275 -28.558 0 -0 28.1384 PRESSURE: 3353100 -12081.3 -88.5312 305.146 -88.5312 -11686.8 -2.54555 299.452 -9.58147 -13610.9 GPRESSURE: 3353100 511.672 -123.705 -32.1722 -194.085 574.806 112.315 -15.8056 222.788 -1226.31 PRESSAVG: 3353100 620.82 78.6573 163.335 78.6573 453.81 14.7541 159.152 10.8687 -1070.28 GPRESSAVG: 3353100 623.636 79.1837 156.774 77.5074 446.143 20.0577 142.116 14.3667 -1070.97 ENERGY: 3353100 6332.2796 12380.4843 4948.6860 257.9821 -113849.9600 1500.6971 0.5355 0.0000 35206.9682 -53222.3271 308.4616 -88429.2952 -53045.4748 308.9728 -12459.6436 -46.6101 455756.3673 1.4499 -0.3984 SMD 3353200 -20.9748 -8.37215 -28.2088 0 -0 3.81055 PRESSURE: 3353200 -12247.8 -158.722 -18.7876 -158.722 -12202.2 203.416 -21.2802 197.84 -13124.5 GPRESSURE: 3353200 373.009 -259.776 80.9355 -76.1518 258.201 50.338 -74.9911 -70.5414 -1085.07 PRESSAVG: 3353200 623.754 -71.2462 68.7685 -71.2462 516.704 4.48629 67.3853 0.448391 -1101.82 GPRESSAVG: 3353200 610.809 -60.7319 81.3283 -66.5849 521.9 -7.03388 78.6972 -6.89902 -1099.06 ENERGY: 3353200 6391.3232 12267.1820 4942.6812 255.8512 -113383.2640 1292.9634 0.3572 0.0000 35026.8603 -53206.0453 306.8836 -88232.9057 -53026.1512 308.7069 -12524.8217 -151.2850 457293.5800 12.8788 11.2174 SMD 3353300 -20.5719 -8.40555 -28.0651 0 0 -6.24506 PRESSURE: 3353300 -11127.8 119.254 219.05 119.254 -11507.9 -76.6429 200.368 -79.8742 -12716.9 GPRESSURE: 3353300 1162.72 -138.507 156.144 65.3298 692.986 -118.16 118.47 -16.6866 -676.26 PRESSAVG: 3353300 651.605 43.6683 192.811 43.6683 455.219 22.2036 187.151 18.1352 -1218.78 GPRESSAVG: 3353300 651.491 37.2105 187.617 40.4947 458.569 22.1633 178.704 25.7511 -1225.21 ENERGY: 3353300 6472.8207 12309.5268 5003.3107 260.6837 -113509.7740 1368.0949 0.9901 0.0000 34876.4556 -53217.8915 305.5658 -88094.3471 -53038.6802 308.1015 -11784.2135 393.1478 455613.9565 -37.3201 -38.3841 SMD 3353400 -20.3767 -8.48558 -28.6087 0 -0 31.453 PRESSURE: 3353400 -11556.9 -95.7036 323.502 -95.7036 -11716.2 287.631 286.555 300.35 -12988.4 GPRESSURE: 3353400 500.132 -173.419 115.901 0.372848 360.884 163.988 -43.3172 120.946 -1101.93 PRESSAVG: 3353400 627.979 -35.702 92.1725 -35.702 580.24 44.7836 63.2867 51.4275 -1138.05 GPRESSAVG: 3353400 632.617 -36.4805 95.97 -33.4449 574.634 58.897 69.5301 45.9131 -1134.08 ENERGY: 3353400 6474.3504 12206.2605 5024.7041 254.8232 -113361.1424 1133.7108 2.0424 0.0000 35173.6159 -53091.6353 308.1693 -88265.2511 -52911.6917 308.9630 -12087.1753 -80.3036 455407.1967 23.3883 24.3907 SMD 3353500 -20.2971 -8.71296 -28.5011 0 -0 23.9111 PRESSURE: 3353500 -10934.3 -220.063 719.076 -220.063 -11254 -336.351 698.351 -317.723 -13553.9 GPRESSURE: 3353500 1011.26 -146.729 563.996 -181.145 1041.76 -233.833 520.446 -233.418 -1428.83 PRESSAVG: 3353500 616.488 101.37 188.055 101.37 500.732 -3.0514 162.209 11.4809 -1203.29 GPRESSAVG: 3353500 617.937 102.675 191.064 95.027 502.196 -4.91149 158.84 7.21118 -1202.53 ENERGY: 3353500 6447.5599 12225.9656 5031.2240 234.9818 -113570.0557 1369.3953 1.8189 0.0000 35171.0152 -53088.0950 308.1466 -88259.1102 -52902.1140 308.6459 -11914.0432 208.0666 454977.0190 -28.6912 -27.4661 SMD 3353600 -20.2372 -8.81902 -28.3974 0 -0 16.6353 PRESSURE: 3353600 -11137.4 411.892 424.865 411.892 -11548.8 65.9155 403.767 81.4764 -13296.8 GPRESSURE: 3353600 1181.27 113.355 320.854 167.848 794.594 -114.297 220.667 43.2691 -873.032 PRESSAVG: 3353600 769.606 48.006 177.154 48.006 501.091 46.6551 160.866 65.6117 -1265.16 GPRESSAVG: 3353600 772.66 30.8724 163.118 53.683 511.424 44.0981 177.217 68.2575 -1262.48 ENERGY: 3353600 6392.4226 12306.5626 5020.1215 253.3310 -113674.7294 1308.2495 1.7542 0.0000 35312.6752 -53079.6129 309.3877 -88392.2881 -52887.8935 309.5946 -11994.3502 367.6101 454826.0830 1.8461 7.1997 SMD 3353700 -20.1271 -8.36874 -28.1453 0 0 -0.953798 PRESSURE: 3353700 -11972.3 187.215 496.543 187.215 -11540.1 -99.2052 475.345 -82.3492 -13216.7 GPRESSURE: 3353700 705.465 -0.72335 319.261 24.0463 743.563 -211.601 319.65 -93.1759 -1005.07 PRESSAVG: 3353700 675.088 95.1127 330.306 95.1127 534.666 8.35236 314.63 21.4349 -1221.38 GPRESSAVG: 3353700 671.035 103.303 348.855 89.784 530.628 4.62295 302.083 31.0962 -1223.72 ENERGY: 3353700 6411.1752 12153.5816 5028.2155 248.2666 -113616.1625 1425.5177 1.4597 0.0000 35273.5671 -53074.3792 309.0451 -88347.9463 -52891.0907 309.3297 -12243.0277 147.9874 455486.9323 -3.8756 -7.3526 SMD 3353800 -20.19 -8.5159 -28.3103 0 -0 10.442 PRESSURE: 3353800 -12595.7 -343.609 195.668 -343.609 -12325.6 64.1406 182.02 80.6074 -13515 GPRESSURE: 3353800 102.052 -235.055 115.283 -263.964 -8.45435 -69.6596 129.776 -147.742 -1346.03 PRESSAVG: 3353800 662.2 29.6075 215.951 29.6075 517.797 -71.7411 199.518 -54.5408 -1092.44 GPRESSAVG: 3353800 657.881 36.857 202.732 27.8153 515.579 -71.4704 192.039 -53.3101 -1089.83 ENERGY: 3353800 6388.1359 12306.2395 4963.4870 249.4371 -113534.9865 1235.5296 1.0011 0.0000 35294.5268 -53096.6295 309.2287 -88391.1563 -52913.6674 309.3433 -12812.1188 -417.4789 457033.7002 29.1843 27.8778 SMD 3353900 -20.1276 -8.66353 -28.6401 0 -0 33.2871 PRESSURE: 3353900 -11172.1 48.2142 97.3652 48.2142 -11383.1 79.2763 86.0001 89.2517 -13464.9 GPRESSURE: 3353900 1056.41 44.985 97.5512 3.1916 828.166 190.164 215.811 111.033 -1238.32 PRESSAVG: 3353900 644.234 -17.6608 218.54 -17.6608 529.987 14.6676 207.096 29.0021 -1190.15 GPRESSAVG: 3353900 642.078 -24.3132 221.999 -17.6925 526.989 19.2475 210.642 32.4788 -1195.69 ENERGY: 3353900 6393.0121 12239.6941 5060.5982 252.7575 -113793.2078 1521.2755 0.7954 0.0000 35186.2014 -53138.8736 308.2796 -88325.0750 -52950.9489 308.8444 -12006.6814 215.4189 456219.6158 -5.3097 -8.8752 SMD 3354000 -20.0793 -8.54683 -28.1641 0 -0 0.145115 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3354000 -11571.9 84.4365 204.01 84.4365 -11993.1 225.069 182.809 231.107 -13261.4 GPRESSURE: 3354000 555.956 140.931 261.167 103.963 370.747 254.287 152.917 226.598 -1265.81 PRESSAVG: 3354000 658.492 12.1743 206.188 12.1743 544.117 56.0277 189.902 61.7642 -1213.64 GPRESSAVG: 3354000 654.105 3.99939 215.849 11.1296 539.012 49.046 191.883 59.2327 -1210.4 TIMING: 3354000 CPU: 78048.4, 0.0233377/step Wall: 78048.4, 0.0233377/step, 17.1532 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3354000 6470.3809 12171.6104 4994.2188 240.1960 -113675.7626 1447.6748 1.5679 0.0000 35125.3986 -53224.7153 307.7469 -88350.1139 -53039.9880 308.7707 -12275.4538 -113.0343 456084.4908 -3.6770 -5.7612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3354000 WRITING COORDINATES TO DCD FILE AT STEP 3354000 WRITING COORDINATES TO RESTART FILE AT STEP 3354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3354000 FINISHED WRITING RESTART VELOCITIES SMD 3354100 -20.0212 -8.45744 -28.4366 0 -0 19.0077 PRESSURE: 3354100 -11532.8 277.267 359.936 277.267 -11834.6 869.853 328.337 872.206 -13025.4 GPRESSURE: 3354100 662.839 232.191 288.989 227.736 533.887 628.297 47.9334 408.072 -970.585 PRESSAVG: 3354100 594.294 -9.63445 228.479 -9.63445 507.315 160.631 202.009 166.584 -1116.95 GPRESSAVG: 3354100 603.115 -6.03143 212.293 -11.0883 509.92 150.485 202.754 160.159 -1111.18 ENERGY: 3354100 6403.3529 12118.1408 5008.5326 237.1588 -113675.5912 1359.0934 2.1569 0.0000 35290.8475 -53256.3083 309.1965 -88547.1558 -53066.1674 308.2223 -12130.9265 75.3802 455018.0490 -5.1143 0.6184 SMD 3354200 -20.2331 -8.53026 -28.6898 0 -0 36.531 PRESSURE: 3354200 -11576.3 241.43 64.4277 241.43 -11242.5 70.2415 15.2269 62.2519 -12868.7 GPRESSURE: 3354200 769.54 310.833 -34.8309 104.55 788.028 -53.3097 82.6296 -170.596 -813.523 PRESSAVG: 3354200 625.847 91.4212 107.75 91.4212 435.779 102.016 66.8526 100.152 -1025.54 GPRESSAVG: 3354200 635.175 92.3505 112.097 92.4711 440.723 116.884 59.1509 92.4934 -1031.49 ENERGY: 3354200 6438.0219 12189.6512 4988.1705 243.1767 -113695.7690 1542.3756 3.3702 0.0000 35060.9734 -53230.0296 307.1824 -88291.0030 -53042.3073 308.7475 -11895.8411 248.0151 455530.1514 12.0298 14.8014 SMD 3354300 -20.3017 -8.78223 -28.5264 0 -0 25.1131 PRESSURE: 3354300 -11717 136.096 -188.093 136.096 -12070.4 43.5037 -234.212 33.2842 -13771.8 GPRESSURE: 3354300 640.74 -80.004 -232.2 -76.082 16.3805 112.183 -5.62929 79.5792 -1614.54 PRESSAVG: 3354300 622.37 119.153 54.7728 119.153 538.082 24.4537 4.78455 13.6531 -1118.18 GPRESSAVG: 3354300 616.458 119.299 64.434 123.29 534.398 19.1743 15.89 18.5956 -1117.82 ENERGY: 3354300 6451.8077 12190.5027 5019.7167 246.0630 -113292.5398 981.7652 3.2576 0.0000 35117.3190 -53282.1078 307.6761 -88399.4269 -53100.9761 309.1239 -12519.7315 -319.1406 456782.7569 14.0915 11.0133 SMD 3354400 -20.4858 -8.94427 -28.5795 0 -0 28.7322 PRESSURE: 3354400 -11060.3 306.355 -125.817 306.355 -12033.9 160.354 -152.569 155.49 -13434.1 GPRESSURE: 3354400 1055.73 187.296 -290.606 46.1624 348.966 285.5 -184.691 169.091 -1117.19 PRESSAVG: 3354400 867.395 37.8275 29.2452 37.8275 436.189 -6.62813 -7.49381 -14.4751 -1202.04 GPRESSAVG: 3354400 857.658 37.1541 25.5204 38.0424 439.409 5.93057 -13.3358 -19.5823 -1199.19 ENERGY: 3354400 6376.8871 12282.0848 5018.6067 244.9729 -113692.5059 1433.1364 3.0939 0.0000 35088.3636 -53245.3605 307.4224 -88333.7241 -53056.3863 308.8273 -12176.1088 95.8349 455198.1825 33.8490 32.6271 SMD 3354500 -20.4386 -8.54137 -28.4275 0 -0 18.0995 PRESSURE: 3354500 -11206.2 319.633 111.352 319.633 -12029 -113.079 79.6888 -111.167 -13695 GPRESSURE: 3354500 1012.82 164.348 -1.5208 43.1208 289.56 -66.5138 140.351 -140.937 -1170.57 PRESSAVG: 3354500 795.362 65.1815 57.2052 65.1815 441.788 22.0857 31.7434 25.7939 -1226.03 GPRESSAVG: 3354500 791.662 67.4928 56.8396 73.88 445.569 14.365 32.2263 19.6632 -1227.3 ENERGY: 3354500 6415.4433 12247.0159 5069.9225 241.1436 -113425.3938 1077.9835 1.7943 0.0000 35103.3349 -53268.7559 307.5536 -88372.0908 -53081.6438 308.0574 -12310.0688 43.9354 455077.1543 3.7062 3.3103 SMD 3354600 -20.6758 -8.38085 -28.5159 0 -0 24.1696 PRESSURE: 3354600 -11463.4 213.151 220.471 213.151 -12030.5 56.802 190.072 41.9618 -13615.6 GPRESSURE: 3354600 382.56 -45.5113 140.638 122.881 88.5595 -48.9708 -31.0947 -17.2742 -1563.36 PRESSAVG: 3354600 833.134 103.667 129.492 103.667 480.863 -24.2575 94.232 -31.9479 -1236.41 GPRESSAVG: 3354600 831.805 105.343 126.976 95.0892 475.762 -33.5479 92.5391 -24.2166 -1243.56 ENERGY: 3354600 6385.1683 12313.5770 5047.3572 234.6580 -113558.1815 1136.6346 1.6836 0.0000 35200.1301 -53238.9727 308.4016 -88439.1028 -53055.5451 308.7902 -12369.8322 -364.0814 455260.8799 25.8623 21.3347 SMD 3354700 -21.1115 -8.42774 -28.3246 0 -0 10.8142 PRESSURE: 3354700 -10822.4 -202.902 -49.6449 -202.902 -11905.9 -41.8445 -65.0098 -56.8314 -13320.9 GPRESSURE: 3354700 806.548 -209.868 -30.156 -149.382 194.903 -62.2131 -167.797 26.2778 -1259.49 PRESSAVG: 3354700 754.169 -25.5564 102.039 -25.5564 492.835 -72.8307 75.9803 -90.817 -1200.93 GPRESSAVG: 3354700 751.091 -19.641 95.2993 -28.7431 487.289 -61.0423 91.7322 -87.6757 -1190.48 ENERGY: 3354700 6366.7310 12125.3119 5064.1682 244.8286 -113270.6551 1036.3484 1.7072 0.0000 35228.4815 -53203.0783 308.6500 -88431.5597 -53017.7171 308.5658 -12016.4127 -86.0125 455317.1385 15.3576 15.9653 SMD 3354800 -21.0658 -8.42825 -28.1166 0 0 -3.71145 PRESSURE: 3354800 -11096.3 -268.605 95.0568 -268.605 -11799.5 246.119 77.8879 227.042 -13203.7 GPRESSURE: 3354800 776.714 -314.295 -54.2072 -129.265 455.137 132.053 -143.317 130.565 -1192.23 PRESSAVG: 3354800 783.225 -76.4525 63.0201 -76.4525 535.999 70.0715 45.6014 50.8326 -1334.73 GPRESSAVG: 3354800 790.946 -89.4559 70.4769 -66.2509 542.007 71.732 36.2482 54.2268 -1334.83 ENERGY: 3354800 6354.7011 12152.5355 5033.8949 245.8099 -113630.1624 1416.2207 1.3235 0.0000 35239.4593 -53186.2175 308.7462 -88425.6768 -52998.0696 308.7919 -12033.1557 13.2077 455258.6050 -5.1694 -0.6241 SMD 3354900 -21.4137 -8.0804 -28.0879 0 0 -5.7734 PRESSURE: 3354900 -11474.6 -185.062 195.7 -185.062 -11837.1 154.757 184.075 138.971 -13005.8 GPRESSURE: 3354900 490.449 11.8465 208.305 -99.3721 560.163 -55.4267 176.345 3.85388 -1157.14 PRESSAVG: 3354900 642.01 -43.6308 72.4399 -43.6308 506.535 106.381 55.2032 90.2387 -1119.32 GPRESSAVG: 3354900 645.725 -34.3357 76.1752 -52.7255 505.961 104.489 54.6478 77.7882 -1117.38 ENERGY: 3354900 6276.4202 12214.9965 4997.3290 233.5173 -113404.5032 1124.1145 0.7316 0.0000 35361.0300 -53196.3640 309.8114 -88557.3940 -53001.5624 309.2804 -12105.8211 -35.5086 455399.3565 9.7427 11.4361 SMD 3355000 -21.1125 -7.89143 -28.1256 0 0 -3.22525 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3355000 -11040 -193.927 149.767 -193.927 -12582.3 119.05 150.394 108.962 -13363.8 GPRESSURE: 3355000 1106.28 -49.2631 233.963 143.668 51.3137 3.59143 52.9267 102.351 -1064.89 PRESSAVG: 3355000 809.974 -54.8805 37.7663 -54.8805 378.77 15.4769 32.44 1.06063 -1155.49 GPRESSAVG: 3355000 811.675 -57.472 38.3554 -49.0692 384.383 9.99566 28.9137 6.16211 -1157.91 TIMING: 3355000 CPU: 78071.7, 0.0233244/step Wall: 78071.7, 0.0233244/step, 17.137 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3355000 6409.7938 12236.7861 5094.6627 224.8021 -113692.4482 1341.1155 0.4313 0.0000 35190.4018 -53194.4549 308.3164 -88384.8567 -53010.8317 309.2560 -12328.7055 30.9006 455550.7641 11.0848 12.7176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3355000 WRITING COORDINATES TO DCD FILE AT STEP 3355000 WRITING COORDINATES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART VELOCITIES SMD 3355100 -20.9477 -7.78799 -27.9392 0 0 -16.2456 PRESSURE: 3355100 -11792.5 -370.22 231.772 -370.22 -12333.9 64.5017 238.23 58.6834 -13471 GPRESSURE: 3355100 678.529 -315.252 298.158 -425.624 216.214 127.696 104.607 155.077 -1157.85 PRESSAVG: 3355100 716.864 -14.9712 116.167 -14.9712 351.692 26.9219 118.911 15.905 -1091.27 GPRESSAVG: 3355100 718.559 -18.8629 123.049 -16.8476 353.74 30.173 108.421 14.3763 -1089.37 ENERGY: 3355100 6399.6114 12173.5923 5033.0302 242.2402 -113610.6065 1222.7816 0.9905 0.0000 35335.3374 -53203.0227 309.5863 -88538.3602 -53014.3585 308.7403 -12532.4676 -87.7015 455261.2462 -7.5730 -5.6908 SMD 3355200 -21.1823 -8.13684 -27.7297 0 0 -30.8728 PRESSURE: 3355200 -12181.1 154.251 -183.938 154.251 -12539.6 -187.167 -203.702 -184.596 -13516.4 GPRESSURE: 3355200 518.816 178.762 -153.856 -50.0896 197.002 -55.0719 -148.413 -61.6826 -1543.16 PRESSAVG: 3355200 743.064 -155.879 15.3628 -155.879 526.412 116.432 8.05788 114.528 -1221.09 GPRESSAVG: 3355200 741.012 -149.265 8.62559 -159.866 517.119 119.98 25.6263 127.044 -1226.11 ENERGY: 3355200 6508.2243 12201.7384 5007.9675 242.1233 -113420.6472 1186.5708 1.0927 0.0000 35225.1062 -53047.8240 308.6205 -88272.9301 -52861.0027 308.9306 -12745.6946 -275.7802 455955.1324 16.1280 10.6749 SMD 3355300 -21.3352 -8.23397 -27.9323 0 0 -16.8646 PRESSURE: 3355300 -11077.4 -559.353 407.356 -559.353 -11695.4 -9.85787 380.92 -6.25086 -12795.2 GPRESSURE: 3355300 1241.23 -277.916 402.381 -298.237 964.228 49.528 225.546 -23.1943 -783.739 PRESSAVG: 3355300 694.139 -128.069 52.7397 -128.069 515.71 -30.5172 28.6773 -25.973 -1179.25 GPRESSAVG: 3355300 694.501 -141.752 53.5301 -116.695 508.132 -39.6016 16.7245 -28.33 -1178.55 ENERGY: 3355300 6404.2933 12142.2487 5013.8530 258.8305 -113568.6216 1423.2855 1.5371 0.0000 35244.8782 -53079.6953 308.7937 -88324.5735 -52896.1372 309.0824 -11856.0371 473.9078 455105.3782 10.1987 8.0270 SMD 3355400 -20.7801 -8.32189 -27.8849 0 0 -20.2246 PRESSURE: 3355400 -11360.2 -605.247 183.605 -605.247 -11209.9 -163.836 173.11 -169.259 -13296.4 GPRESSURE: 3355400 794.51 -263.818 137.468 -499.49 737.572 -217.793 123.108 59.5475 -1130.1 PRESSAVG: 3355400 639.715 -242.843 -17.5263 -242.843 554.81 -59.9605 -32.7142 -60.1727 -1199.55 GPRESSAVG: 3355400 641.874 -233.852 -19.4256 -236.969 545.905 -57.2794 -22.697 -63.6889 -1198.57 ENERGY: 3355400 6518.1857 12116.4411 5017.3631 252.8799 -113465.6960 1377.2675 1.5539 0.0000 35112.6612 -53069.3437 307.6353 -88182.0049 -52884.9018 308.3384 -11955.4933 133.9956 455428.8996 -1.6737 -3.5964 SMD 3355500 -20.9335 -8.41518 -27.9727 0 0 -14.1929 PRESSURE: 3355500 -11370.7 -85.7025 324.364 -85.7025 -11779.5 -8.66911 322.918 -15.6144 -13213.3 GPRESSURE: 3355500 668.918 -31.3527 202.402 -26.7118 304.003 -39.5082 165.022 75.9883 -1275.81 PRESSAVG: 3355500 762.627 -205.749 29.4281 -205.749 508.718 2.01198 23.699 -6.22657 -1145.1 GPRESSAVG: 3355500 758.602 -193.535 31.4906 -219.646 518.39 5.14324 22.1503 -9.54196 -1150.92 ENERGY: 3355500 6521.4730 12282.2901 5087.0142 256.1784 -113457.7955 1277.1211 2.0953 0.0000 34977.2278 -53054.3955 306.4487 -88031.6233 -52873.1909 309.1526 -12121.1557 -100.9617 455723.5524 42.0814 42.0226 SMD 3355600 -20.852 -8.26747 -27.6796 0 0 -34.6255 PRESSURE: 3355600 -11414.3 -60.5068 328.816 -60.5068 -11538.3 -159.621 315.898 -161.977 -13035.9 GPRESSURE: 3355600 783.649 -102.379 171.289 -62.9679 404.971 -269.201 245.166 -150.226 -1167.65 PRESSAVG: 3355600 646.3 -69.4413 94.3137 -69.4413 495.871 -54.2613 82.8179 -57.1834 -1099.56 GPRESSAVG: 3355600 653.444 -85.8127 97.234 -72.3199 501.101 -48.3211 86.1183 -65.8178 -1096.72 ENERGY: 3355600 6473.2061 12204.6620 5066.6565 248.5815 -113452.3865 1221.4300 1.3411 0.0000 35171.2893 -53065.2198 308.1490 -88236.5092 -52877.3278 309.0154 -11996.1699 6.9905 456169.3760 14.2032 19.2736 SMD 3355700 -21.2713 -8.40153 -28.0358 0 0 -9.94622 PRESSURE: 3355700 -11091.2 -347.851 123.4 -347.851 -10951.7 35.0295 122.089 38.4063 -12592.6 GPRESSURE: 3355700 1229.86 -451.931 138.941 -319.92 1259.47 30.1303 129.523 -92.7186 -297.139 PRESSAVG: 3355700 647.693 -122.724 99.2108 -122.724 389.764 -87.4056 98.406 -82.3044 -1115.36 GPRESSAVG: 3355700 648.29 -123.182 85.8279 -120.806 388.131 -94.485 89.5663 -64.5269 -1107.9 ENERGY: 3355700 6374.8644 12266.5776 5054.8032 242.7398 -113754.6552 1595.5226 1.5632 0.0000 35121.5387 -53097.0459 307.7131 -88218.5845 -52904.8533 308.3556 -11545.1995 730.7290 454239.7299 -25.9680 -23.8264 SMD 3355800 -21.3844 -8.35278 -27.8098 0 0 -25.7194 PRESSURE: 3355800 -12336.8 -195.418 142.9 -195.418 -11882.8 -204.115 121.802 -197.774 -13894.6 GPRESSURE: 3355800 208.148 -276.269 202.767 -214.728 246.83 -109.683 -27.5157 -83.6058 -1608.82 PRESSAVG: 3355800 758.27 -73.6795 110.057 -73.6795 566.017 64.1154 97.5883 68.4086 -1325.04 GPRESSAVG: 3355800 747.233 -80.935 113.467 -58.0408 567.364 67.0152 101.52 59.766 -1327.55 ENERGY: 3355800 6457.8023 12281.4430 5029.6431 242.7908 -113145.9984 936.6722 2.4933 0.0000 35139.9268 -53055.2269 307.8742 -88195.1537 -52864.2004 308.9969 -12704.7014 -384.6143 455590.4611 -0.2504 -4.3188 SMD 3355900 -20.9548 -8.15801 -27.566 0 0 -42.7289 PRESSURE: 3355900 -11596.1 80.9694 77.7149 80.9694 -11770.8 -197.687 55.8029 -204.719 -14199.8 GPRESSURE: 3355900 689.312 -4.00026 172.985 53.9521 428.727 -24.959 70.3888 -55.2582 -1821.92 PRESSAVG: 3355900 688.517 -89.284 108.023 -89.284 539.745 -98.3108 84.595 -103.966 -1217.93 GPRESSAVG: 3355900 688.196 -86.2109 113.564 -98.4363 538.998 -98.0724 84.3398 -96.0847 -1221.3 ENERGY: 3355900 6408.9738 12319.6245 4977.3038 249.6529 -113425.7731 1187.9212 2.5247 0.0000 35162.5504 -53117.2217 308.0724 -88279.7721 -52930.4721 308.2661 -12522.2067 -234.6282 455631.4088 3.4436 1.9634 SMD 3356000 -21.0869 -8.44716 -28.0184 0 0 -11.3651 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3356000 -11232.3 -198.239 219.505 -198.239 -11271.1 -252.187 217.366 -250.781 -12943.1 GPRESSURE: 3356000 1072.68 -93.5277 323.707 64.8366 884.041 20.1999 217.878 33.3045 -881.727 PRESSAVG: 3356000 787.587 -47.0461 178.98 -47.0461 507.347 -82.059 169.156 -84.156 -1250 GPRESSAVG: 3356000 786.4 -39.3558 172.46 -46.9325 515.301 -72.2539 172.023 -91.4096 -1245.06 TIMING: 3356000 CPU: 78095.1, 0.0233313/step Wall: 78095.1, 0.0233313/step, 17.1356 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3356000 6399.1848 12144.2878 4985.0937 239.8226 -113651.0272 1477.6720 0.5272 0.0000 35281.4026 -53123.0365 309.1137 -88404.4392 -52935.2477 309.5711 -11815.4669 358.3310 454124.7524 14.9768 18.8818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3356000 WRITING COORDINATES TO DCD FILE AT STEP 3356000 WRITING COORDINATES TO RESTART FILE AT STEP 3356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3356000 FINISHED WRITING RESTART VELOCITIES SMD 3356100 -20.9593 -8.44148 -27.9169 0 0 -18.4894 PRESSURE: 3356100 -11331.8 -215.839 398.435 -215.839 -12212.9 -359.505 379.13 -358.943 -13271.3 GPRESSURE: 3356100 565.881 -84.688 261.227 -27.9473 165.006 -5.9959 133.675 -115.717 -1186.06 PRESSAVG: 3356100 700.48 -137.044 142.615 -137.044 422.684 -74.417 134.446 -74.7954 -1266.35 GPRESSAVG: 3356100 706.291 -133.819 151.507 -136.565 411.879 -76.07 126.376 -77.1353 -1272.67 ENERGY: 3356100 6420.8692 12145.0034 5054.9128 258.8962 -113350.4968 1264.0721 0.9876 0.0000 35130.9392 -53074.8163 307.7954 -88205.7555 -52887.9690 309.0918 -12272.0052 -151.7241 455810.0815 -47.7298 -51.4999 SMD 3356200 -21.1236 -8.39721 -27.4699 0 0 -49.6159 PRESSURE: 3356200 -10859.9 -0.956635 -7.36667 -0.956635 -11420.3 -191.264 -17.9332 -198.6 -12368.1 GPRESSURE: 3356200 1163.36 160.748 50.8578 -100.702 845.601 -124.206 57.913 -56.3646 -447.076 PRESSAVG: 3356200 785.814 -47.4916 140.179 -47.4916 392.274 -95.115 125.925 -97.2969 -1133.06 GPRESSAVG: 3356200 777.243 -43.5471 137.989 -58.7298 397.196 -107.388 131.223 -87.8449 -1131.31 ENERGY: 3356200 6361.5151 12151.3708 5038.5647 252.1365 -113558.3071 1431.6741 1.3959 0.0000 35211.1981 -53110.4521 308.4986 -88321.6502 -52921.9684 308.1618 -11549.4554 520.6292 454912.5808 15.0080 14.3773 LDB: ============= START OF LOAD BALANCING ============== 78144.1 LDB: ============== END OF LOAD BALANCING =============== 78144.1 SMD 3356300 -20.9286 -8.50674 -27.547 0 0 -44.3258 PRESSURE: 3356300 -11717.7 -198.337 213.342 -198.337 -12047.6 -359.102 198.446 -365.204 -13376.2 GPRESSURE: 3356300 202.663 -149.582 106.855 -74.1964 17.582 -213.764 181.424 -248.474 -1600.27 PRESSAVG: 3356300 728.268 -45.9228 111.568 -45.9228 455.819 -14.0175 99.938 -19.4876 -1139.77 GPRESSAVG: 3356300 740.291 -53.5011 103.709 -42.3238 455.619 -9.9523 109.178 -28.9865 -1139.69 ENERGY: 3356300 6459.8365 12219.1598 5026.1340 250.4945 -113019.6361 923.0838 1.5729 0.0000 35027.0558 -53112.2988 306.8853 -88139.3546 -52927.5511 308.9068 -12380.4995 -460.0073 456775.1266 14.7723 18.7414 LDB: ============= START OF LOAD BALANCING ============== 78146.5 LDB: TIME 78146.5 LOAD: AVG 1.5525 MAX 1.5931 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2697 LDB: TIME 78146.5 LOAD: AVG 1.5525 MAX 1.5931 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2697 LDB: ============== END OF LOAD BALANCING =============== 78146.5 SMD 3356400 -21.0309 -8.37735 -27.6407 0 0 -37.8885 PRESSURE: 3356400 -11256.5 -112.173 -93.2167 -112.173 -11136.6 211.508 -92.3387 209.992 -13141.8 GPRESSURE: 3356400 1106.53 -5.79287 -215.969 -79.7802 1222.7 381.843 -143.816 221.957 -874.895 PRESSAVG: 3356400 725.196 -45.1576 69.7289 -45.1576 467.708 37.8579 60.0786 33.474 -1155.3 GPRESSAVG: 3356400 726.262 -46.0754 79.7441 -35.5814 475.904 32.5648 50.4765 35.5212 -1149.98 ENERGY: 3356400 6433.7193 12235.5445 5006.4955 237.5939 -113990.0809 1620.3426 1.5671 0.0000 35413.9784 -53040.8395 310.2753 -88454.8180 -52851.6058 309.1683 -11844.9735 484.7787 455081.1867 12.5341 17.3943 SMD 3356500 -21.1004 -8.48456 -27.7623 0 0 -29.5095 PRESSURE: 3356500 -11491.6 -312.004 459.573 -312.004 -11803.8 -11.9291 453.449 -12.6184 -12794.2 GPRESSURE: 3356500 525.324 -381.549 286.882 -403.61 426.48 -53.2468 318.312 -62.7444 -756.086 PRESSAVG: 3356500 768.427 -154.306 227.302 -154.306 599.858 3.31472 226.507 0.725302 -1288.32 GPRESSAVG: 3356500 770.21 -145.958 230.422 -165.485 595.059 12.0129 226.613 -3.72073 -1290.6 ENERGY: 3356500 6441.1881 12094.4917 5004.3479 226.2689 -113390.9450 1329.1246 0.8638 0.0000 35207.9476 -53086.7124 308.4701 -88294.6600 -52897.5774 309.8070 -12029.8613 65.2395 456220.5169 26.6561 24.8897 SMD 3356600 -20.7862 -8.54045 -28.1599 0 0 -1.95054 PRESSURE: 3356600 -11765.9 -3.62109 379.294 -3.62109 -11811.9 394.098 377.438 382.517 -13826.6 GPRESSURE: 3356600 400.936 -62.8102 395.306 -251.945 352.101 129.127 373.016 368.792 -1530.88 PRESSAVG: 3356600 687.859 -191.389 151.239 -191.389 473.911 90.6937 150.114 84.2238 -1195.76 GPRESSAVG: 3356600 687.18 -191.257 137.872 -193.827 466.487 84.836 151.964 94.0942 -1191.33 ENERGY: 3356600 6378.9270 12203.6590 5052.7423 246.8116 -113287.6409 1218.8915 1.2674 0.0000 35145.1138 -53040.2282 307.9196 -88185.3420 -52849.3801 308.1030 -12468.1439 -259.2825 457159.2503 -11.3309 -12.5550 SMD 3356700 -20.6189 -8.60733 -28.1392 0 0 -3.46265 PRESSURE: 3356700 -10922.2 -144.959 105.605 -144.959 -11624.4 85.0019 102.644 77.0337 -13970.4 GPRESSURE: 3356700 1297.83 77.3864 108.35 99.8725 645.628 39.2436 135.838 79.1844 -1469.59 PRESSAVG: 3356700 734.668 -105.373 189.286 -105.373 698.53 99.3166 183.02 88.1838 -1344.26 GPRESSAVG: 3356700 732.792 -110.614 193.809 -99.5314 696.614 95.7 183.691 88.7551 -1346.99 ENERGY: 3356700 6455.5160 12255.9340 5002.5818 250.4539 -113344.0299 1373.8465 0.8554 0.0000 34920.7569 -53084.0854 305.9540 -88004.8423 -52895.5502 308.5930 -12172.3172 157.9562 456759.1797 29.6475 27.4734 SMD 3356800 -20.9099 -8.92633 -27.9404 0 0 -17.3396 PRESSURE: 3356800 -11702.6 -334.281 173.246 -334.281 -12055 291.228 171.312 278.844 -14214.9 GPRESSURE: 3356800 607.13 -119.122 104.521 -154.425 207.353 201.133 36.5167 177.696 -1710.18 PRESSAVG: 3356800 773.6 -199.256 92.2638 -199.256 579.358 114.115 89.4549 104.555 -1298.71 GPRESSAVG: 3356800 777.058 -197.645 98.8736 -193.375 576.359 111.405 91.3706 86.9256 -1300.4 ENERGY: 3356800 6388.8739 12177.7202 4952.8635 253.8900 -113425.6039 1249.3297 1.7289 0.0000 35170.2098 -53230.9879 308.1395 -88401.1977 -53041.2719 308.4658 -12657.5163 -298.5643 456303.1051 18.0837 17.6728 SMD 3356900 -21.0344 -8.63008 -27.7239 0 0 -32.4552 PRESSURE: 3356900 -11357.9 -289.519 -33.5709 -289.519 -10909.8 84.4158 -45.0163 75.3366 -13367.4 GPRESSURE: 3356900 975.004 -251.837 71.7461 -178.958 1000.15 134.773 145.986 28.1843 -1033.33 PRESSAVG: 3356900 754.265 -119.567 198.183 -119.567 705.532 143.896 186.71 135.063 -1462.84 GPRESSAVG: 3356900 754.712 -121.812 200.691 -123.704 709.716 148.283 185.154 142.088 -1465.98 ENERGY: 3356900 6228.2457 12243.4891 5024.9174 245.6816 -113516.6449 1379.4531 1.6191 0.0000 35174.2842 -53218.9547 308.1752 -88393.2389 -53024.1519 308.2423 -11878.3594 313.9406 454983.5081 -1.0154 -0.5184 SMD 3357000 -21.2239 -8.31024 -27.696 0 0 -34.4609 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3357000 -11871 70.6506 -434.089 70.6506 -11014.4 457.06 -450.832 442.486 -13931.9 GPRESSURE: 3357000 548.474 109.811 -216.256 86.8953 912.36 521.548 -158.554 440.449 -1567.9 PRESSAVG: 3357000 661.48 -43.628 161.489 -43.628 726.189 115.052 149.126 102.343 -1377.8 GPRESSAVG: 3357000 647.747 -55.7339 152.763 -46.5266 725.094 114.917 144.824 106.834 -1374.55 TIMING: 3357000 CPU: 78118.3, 0.0232653/step Wall: 78118.3, 0.0232653/step, 17.0806 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3357000 6347.1143 12237.7821 5019.9354 242.9005 -113424.3643 1095.9375 1.5235 0.0000 35125.3735 -53353.7974 307.7467 -88479.1709 -53178.2108 307.5284 -12272.4333 -35.6889 454696.3476 3.2883 -0.5692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3357000 WRITING COORDINATES TO DCD FILE AT STEP 3357000 WRITING COORDINATES TO RESTART FILE AT STEP 3357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3357000 FINISHED WRITING RESTART VELOCITIES SMD 3357100 -21.3551 -9.0589 -27.3676 0 0 -57.3499 PRESSURE: 3357100 -11846.8 -147.415 138.253 -147.415 -11192.7 -173.143 137.184 -183.333 -13701.3 GPRESSURE: 3357100 443.897 -32.5557 129.398 -268.033 648.346 -25.7383 182.047 -262.808 -1521.94 PRESSAVG: 3357100 654.093 -106.387 223.154 -106.387 686.748 137.692 215.346 127.364 -1336.88 GPRESSAVG: 3357100 654.156 -99.394 219.245 -109.12 688.785 143.193 221.872 126.562 -1338.43 ENERGY: 3357100 6361.6523 12140.4950 5033.6964 235.3537 -113385.8255 1146.0131 1.5882 0.0000 35130.8525 -53336.1744 307.7947 -88467.0269 -53158.1640 307.6685 -12246.9417 -143.2321 455269.7875 1.3194 1.5041 SMD 3357200 -21.6689 -8.66439 -27.5767 0 0 -42.8894 PRESSURE: 3357200 -11081.6 -164.068 -123.936 -164.068 -11551.4 -141.732 -116.728 -146.99 -13232.5 GPRESSURE: 3357200 927.054 -122.349 -15.9942 12.2079 635.396 -152.629 -84.495 -203.244 -1197.97 PRESSAVG: 3357200 729.554 -101.224 133.684 -101.224 492.682 -12.1816 138.935 -21.7771 -1271.4 GPRESSAVG: 3357200 736.357 -99.0394 149.077 -100.933 500.758 -5.02301 131.413 -24.1079 -1273.19 ENERGY: 3357200 6348.2360 12091.0850 5048.3153 248.8408 -113349.9046 1205.2037 2.1111 0.0000 35122.0732 -53284.0395 307.7178 -88406.1126 -53093.3962 307.5033 -11955.1763 121.4923 455210.5190 -16.3871 -12.0263 SMD 3357300 -21.21 -8.91072 -27.4516 0 0 -51.654 PRESSURE: 3357300 -11442.4 -155.802 381.153 -155.802 -11728.7 147.276 391.183 145.797 -12941.1 GPRESSURE: 3357300 680.8 21.6133 531.284 -240.106 511.651 -7.50568 636.27 -95.7048 -839.123 PRESSAVG: 3357300 744.147 -57.8912 190.558 -57.8912 611.628 57.339 199.062 53.3791 -1318.49 GPRESSAVG: 3357300 737.201 -50.2364 188.582 -51.1372 613.701 52.5257 213.449 54.5646 -1320.07 ENERGY: 3357300 6362.1902 12252.5260 4994.5512 263.0890 -113437.0763 1100.5584 2.0512 0.0000 35125.1296 -53336.9807 307.7445 -88462.1103 -53148.4351 308.1601 -12037.3878 117.7760 454500.9276 12.4301 10.2784 SMD 3357400 -21.104 -8.59129 -27.8864 0 0 -21.5073 PRESSURE: 3357400 -11086 96.7916 271.359 96.7916 -11800.4 -75.4833 268.845 -58.8252 -13246 GPRESSURE: 3357400 991.123 58.6968 289.685 202.423 591.367 56.4521 280.105 -95.108 -1182.37 PRESSAVG: 3357400 686.621 3.05131 217.405 3.05131 540.09 2.55635 222.57 9.37866 -1271.87 GPRESSAVG: 3357400 690.412 -4.98571 213.024 -1.87141 536.474 -5.45475 215.227 9.44176 -1267.2 ENERGY: 3357400 6379.8279 12131.6830 5000.3382 257.2483 -113258.0477 1069.0801 3.5751 0.0000 34992.6167 -53423.6784 306.5835 -88416.2951 -53236.9236 307.9174 -12044.1550 133.3717 454719.4196 -15.0526 -13.4381 SMD 3357500 -20.9989 -8.78962 -28.1131 0 0 -5.82834 PRESSURE: 3357500 -11555 -38.8474 340.138 -38.8474 -11486.8 -150.528 333.799 -142.683 -12979.7 GPRESSURE: 3357500 696.753 68.019 261.533 151.251 841.415 -132.79 350.366 -201.523 -1103.7 PRESSAVG: 3357500 679.796 -119.054 149.588 -119.054 693.127 14.984 145.242 25.2624 -1302.27 GPRESSAVG: 3357500 688.573 -117.296 149.216 -114.317 698.436 20.393 136.103 24.4775 -1304.58 ENERGY: 3357500 6409.5697 12097.0353 4927.4537 237.8512 -113583.0293 1382.8723 4.6242 0.0000 34977.3194 -53546.3037 306.4495 -88523.6230 -53364.9304 307.2800 -12007.1738 144.8222 454430.3355 23.5500 27.4747 SMD 3357600 -21.2078 -8.81363 -27.8934 0 0 -21.1634 PRESSURE: 3357600 -12364 -27.3988 137.231 -27.3988 -11878.4 131.945 129.55 148.913 -13626.3 GPRESSURE: 3357600 258.974 -170.533 -22.4534 18.9556 457.891 133.454 144.705 53.3235 -1247.55 PRESSAVG: 3357600 612.914 -64.4323 99.2955 -64.4323 711.609 7.15177 93.8585 17.7556 -1292.43 GPRESSAVG: 3357600 600.135 -60.1158 91.0754 -69.2877 708.767 6.15006 109.957 22.4937 -1287.47 ENERGY: 3357600 6449.7143 12038.1789 5055.1146 258.6077 -113402.9547 1254.8437 4.1466 0.0000 34922.2356 -53420.1134 305.9669 -88342.3490 -53232.2184 307.8333 -12622.9257 -176.8945 455648.3646 10.6969 7.1423 SMD 3357700 -21.2163 -8.62826 -27.529 0 0 -46.5487 PRESSURE: 3357700 -11342.1 56.8766 77.4271 56.8766 -11426.1 -307.581 80.3421 -296.488 -13513.6 GPRESSURE: 3357700 1048.59 -128.919 -19.8253 -122.027 947.069 -77.5292 84.9648 -158.128 -1055.58 PRESSAVG: 3357700 530.764 -2.62593 135.614 -2.62593 670.093 29.8786 129.921 44.7072 -1243.46 GPRESSAVG: 3357700 527.877 -9.39641 137.154 -2.6895 667.089 33.3749 126.321 34.8944 -1244.94 ENERGY: 3357700 6368.8282 12194.1354 5018.0379 249.3093 -113713.4573 1391.0824 3.9701 0.0000 35045.4686 -53442.6254 307.0466 -88488.0940 -53263.7565 307.1509 -12093.9303 313.3604 455225.9066 -14.1997 -16.6589 SMD 3357800 -21.4508 -9.0994 -27.5307 0 0 -46.4994 PRESSURE: 3357800 -11624.7 50.913 176.265 50.913 -11244.8 96.2173 186.644 95.916 -13571.5 GPRESSURE: 3357800 287.935 80.0837 26.975 -67.2548 775.032 93.9104 211.004 34.7169 -1425.51 PRESSAVG: 3357800 504.865 -66.3691 27.626 -66.3691 746.32 -34.9511 34.154 -27.7432 -1305.62 GPRESSAVG: 3357800 509.72 -58.3944 34.2886 -65.055 738.337 -42.9107 36.4449 -9.83495 -1308.82 ENERGY: 3357800 6447.9806 12180.1462 5029.4408 257.3497 -113710.9642 1195.0387 2.4347 0.0000 35173.1439 -53425.4297 308.1652 -88598.5736 -53240.9383 308.3632 -12147.0130 -120.8477 456603.7813 -18.1449 -20.2537 SMD 3357900 -21.626 -8.5873 -27.6642 0 0 -37.2957 PRESSURE: 3357900 -11917.4 254.306 -154.353 254.306 -12069.7 254.351 -137.13 255.905 -13448.1 GPRESSURE: 3357900 163.79 327.51 -163.824 138.809 149.251 190.256 -24.6707 51.5501 -1568 PRESSAVG: 3357900 573.119 93.8469 67.6548 93.8469 661.401 0.416517 86.1135 0.810101 -1172.94 GPRESSAVG: 3357900 572.09 92.7436 67.4657 97.7636 660.584 -1.80449 87.2885 -0.638645 -1173.79 ENERGY: 3357900 6385.3487 12260.4180 4970.4177 230.0705 -113328.4646 965.7091 2.0862 0.0000 35171.6413 -53342.7730 308.1520 -88514.4143 -53155.3090 307.9674 -12478.3924 -418.3185 457717.7140 20.5266 19.6290 SMD 3358000 -21.2446 -9.09575 -28.1955 0 0 -0.454664 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3358000 -11259.8 75.5527 55.225 75.5527 -11663.3 23.3575 73.2836 22.9857 -12865.5 GPRESSURE: 3358000 827.099 26.2567 99.9221 121.393 559.178 23.967 28.0738 -73.5913 -864.063 PRESSAVG: 3358000 671.658 89.0544 48.776 89.0544 496.47 6.71139 66.2058 5.17243 -1178.39 GPRESSAVG: 3358000 674.673 80.9405 54.3693 84.1526 505.438 13.1611 58.2778 -7.80255 -1176.87 TIMING: 3358000 CPU: 78141.7, 0.023403/step Wall: 78141.7, 0.023403/step, 17.1752 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3358000 6387.4714 12011.6517 5073.5265 257.4561 -113839.4909 1453.6201 1.6795 0.0000 35204.2834 -53449.8023 308.4380 -88654.0857 -53260.0365 308.3600 -11929.5434 174.0714 456853.2979 -3.4205 1.0811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3358000 WRITING COORDINATES TO DCD FILE AT STEP 3358000 WRITING COORDINATES TO RESTART FILE AT STEP 3358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3358000 FINISHED WRITING RESTART VELOCITIES SMD 3358100 -21.3511 -8.70586 -28.135 0 0 -4.72705 PRESSURE: 3358100 -11458.5 -166.652 3.65486 -166.652 -11817.5 40.1481 5.72073 28.8768 -12908.6 GPRESSURE: 3358100 374.634 -74.597 -41.6834 -113.52 323.625 63.9693 28.7198 69.9614 -927.309 PRESSAVG: 3358100 709.601 -25.7429 61.3975 -25.7429 503.247 -66.4768 71.6773 -71.83 -1220.17 GPRESSAVG: 3358100 714.82 -21.2113 52.5754 -20.141 499.823 -71.2268 73.8394 -58.6647 -1228.71 ENERGY: 3358100 6454.8238 12056.9567 4994.1697 245.7185 -113470.7080 1294.7213 1.3859 0.0000 35017.0428 -53405.8893 306.7976 -88422.9321 -53222.5808 307.8313 -12061.5215 -76.3502 458271.0204 -2.4412 -4.6892 SMD 3358200 -21.0274 -8.72503 -27.9348 0 0 -18.7043 PRESSURE: 3358200 -11891 92.7853 -86.3871 92.7853 -11980.3 -37.4949 -93.3508 -38.82 -13334.3 GPRESSURE: 3358200 299.321 -98.7668 -61.8736 167.225 302.629 124.897 54.5939 40.1239 -1180.19 PRESSAVG: 3358200 769.47 32.2994 -5.36145 32.2994 458.548 -41.8745 -6.5044 -49.9305 -1219.63 GPRESSAVG: 3358200 760.023 21.4105 -0.618538 25.0578 464.484 -42.9071 -7.83801 -56.5398 -1209.93 ENERGY: 3358200 6539.3262 12090.4346 5018.2088 267.6282 -113567.1511 1281.4086 1.6432 0.0000 35051.2910 -53317.2105 307.0976 -88368.5015 -53141.6723 306.7057 -12401.8614 -192.7451 457818.0963 2.7956 4.8600 SMD 3358300 -21.0955 -8.64047 -28.0955 0 0 -7.61072 PRESSURE: 3358300 -12091.6 -40.2716 -60.2348 -40.2716 -12075.8 -255.767 -67.3105 -253.987 -13874.4 GPRESSURE: 3358300 449.11 97.8953 -141.233 -188.264 143.389 -148.178 -121.959 -18.7223 -1479.06 PRESSAVG: 3358300 693.032 -90.5801 66.9475 -90.5801 435.377 -113.569 58.7914 -114.658 -1175.86 GPRESSAVG: 3358300 708.228 -79.3856 58.6766 -89.8282 429.923 -102.379 48.9621 -113.774 -1173.87 ENERGY: 3358300 6364.4521 12167.5451 5054.2467 233.6533 -113624.4095 1351.7893 2.3382 0.0000 35029.4619 -53420.9230 306.9064 -88450.3849 -53234.2791 307.6070 -12680.5896 -295.5206 457481.2817 -15.8176 -11.9064 SMD 3358400 -21.4435 -8.57632 -28.0383 0 0 -11.6537 PRESSURE: 3358400 -11630.4 198.378 68.3093 198.378 -11899.2 -51.5671 72.5703 -52.905 -13800.4 GPRESSURE: 3358400 523.493 -67.1579 312.053 120.044 353.646 -5.59159 254.769 -159.461 -1486.92 PRESSAVG: 3358400 854.198 -46.2743 49.0109 -46.2743 486.199 -121.131 44.74 -121.685 -1272.86 GPRESSAVG: 3358400 840.986 -51.0659 54.8041 -47.9204 492.418 -121.595 52.5045 -125.922 -1281.17 ENERGY: 3358400 6453.9886 12205.8073 5052.0456 237.1074 -113877.8430 1641.4652 1.5911 0.0000 34955.2146 -53330.6232 306.2559 -88285.8378 -53147.6622 307.3742 -12443.3175 -203.2602 457458.5518 22.5108 17.4112 SMD 3358500 -21.257 -8.88823 -27.8253 0 0 -26.5213 PRESSURE: 3358500 -11480.5 -187.299 417.377 -187.299 -11879 -179.626 416.477 -181.532 -12990.1 GPRESSURE: 3358500 823.236 -87.2387 422.545 -201.455 608.17 -17.5122 375.385 -321.662 -757.926 PRESSAVG: 3358500 799.973 -139.288 105.514 -139.288 436.514 -17.0364 107.29 -21.2686 -1192.89 GPRESSAVG: 3358500 799.448 -131.374 112.826 -131.012 426.594 -24.0473 90.3636 -16.4142 -1197.98 ENERGY: 3358500 6424.5743 12122.8705 5050.9672 245.4117 -113520.7524 1378.6700 0.5421 0.0000 35016.9911 -53280.7255 306.7971 -88297.7167 -53096.6370 307.9789 -12116.5360 224.4932 457426.4006 14.5310 9.3530 SMD 3358600 -21.2506 -8.55693 -27.7358 0 0 -32.8061 PRESSURE: 3358600 -11386.2 -448.366 10.3795 -448.366 -11951 -246.966 -0.552135 -242.354 -13275 GPRESSURE: 3358600 665.708 -330.36 156.898 -322.204 64.307 -205.129 208.718 -214.012 -1405.32 PRESSAVG: 3358600 809.395 -81.8739 60.2084 -81.8739 376.438 -40.3974 51.0504 -36.1559 -1116.58 GPRESSAVG: 3358600 818.905 -90.0544 58.4335 -94.0178 372.403 -49.4534 70.696 -43.1082 -1116.45 ENERGY: 3358600 6471.2536 12242.8648 4985.8981 233.4053 -113395.1110 1158.1150 0.5186 0.0000 35073.2772 -53229.7784 307.2902 -88303.0556 -53045.8017 307.3172 -12204.0466 -225.1015 457199.4910 23.0829 24.9525 SMD 3358700 -21.1109 -8.70381 -28.0318 0 0 -12.3112 PRESSURE: 3358700 -10989.6 -183.989 27.0454 -183.989 -11550.1 101.234 9.56392 111.381 -13149.3 GPRESSURE: 3358700 812.227 -187.683 -24.7248 -35.1601 275.717 -20.7255 62.1731 97.4369 -1488.76 PRESSAVG: 3358700 818.747 -94.1541 38.1092 -94.1541 368.103 44.2106 25.5384 52.9827 -1138.87 GPRESSAVG: 3358700 809.9 -86.6695 28.1804 -82.724 372.744 44.5475 34.2518 62.1597 -1137.6 ENERGY: 3358700 6328.4183 12311.9364 4986.0399 242.8651 -113439.4968 1266.2723 1.8949 0.0000 35050.9164 -53251.1534 307.0943 -88302.0698 -53055.9848 307.1954 -11896.3409 -133.6049 456683.8516 15.9929 15.0146 SMD 3358800 -21.0541 -8.30418 -28.4751 0 -0 18.4207 PRESSURE: 3358800 -11091 245.445 508.264 245.445 -11204 144.662 501.293 157.626 -13122.5 GPRESSURE: 3358800 790.35 47.3166 203.793 71.889 937.329 20.8661 200.838 -76.9859 -1257.97 PRESSAVG: 3358800 710.503 -63.0528 105.432 -63.0528 475.586 53.0098 93.4482 63.1243 -1149.34 GPRESSAVG: 3358800 721.328 -64.7762 104.516 -60.8741 482.023 55.5338 83.854 66.8056 -1149.81 ENERGY: 3358800 6320.6542 12109.7334 5029.1137 251.0448 -113359.1075 1253.8470 3.1654 0.0000 35104.9222 -53286.6267 307.5675 -88391.5489 -53093.8492 307.5761 -11805.8433 156.5685 456525.2329 12.2487 17.8464 SMD 3358900 -20.8395 -8.65135 -28.5367 0 -0 22.632 PRESSURE: 3358900 -11352.6 -185.532 203.24 -185.532 -11602.3 211.123 199.229 230.211 -13293.1 GPRESSURE: 3358900 700.49 -214.632 -71.9205 -188.89 588.83 126.272 115.114 7.14068 -1173.11 PRESSAVG: 3358900 597.787 -9.27718 16.9842 -9.27718 570.547 -2.47031 14.8607 12.322 -1266.47 GPRESSAVG: 3358900 591.858 -11.206 13.3024 -8.75168 574.069 -1.63966 18.472 -0.703312 -1262.63 ENERGY: 3358900 6439.4311 12196.5153 5033.6049 246.0187 -113566.9705 1378.6701 1.9636 0.0000 35087.4931 -53183.2736 307.4148 -88270.7667 -52998.6416 308.0381 -12082.6437 38.7359 456535.7353 -32.7128 -32.2340 SMD 3359000 -20.8266 -8.68084 -28.6652 0 -0 31.4878 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3359000 -11814.2 23.3161 120.491 23.3161 -12008.2 133.861 103.118 151.664 -12989 GPRESSURE: 3359000 689.675 -209.686 124.682 -218.987 171.795 -16.7141 92.8099 -23.3127 -1000.53 PRESSAVG: 3359000 631.575 43.0948 87.159 43.0948 582.022 50.361 76.889 72.3912 -1139.78 GPRESSAVG: 3359000 628.831 38.3793 87.6798 26.8899 577.284 42.2761 77.858 76.9351 -1140.33 TIMING: 3359000 CPU: 78165.2, 0.0234411/step Wall: 78165.2, 0.0234411/step, 17.1967 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3359000 6380.5858 12056.8348 5038.7369 260.5798 -113412.6245 1378.8328 3.4456 0.0000 35127.0864 -53166.5225 307.7617 -88293.6089 -52980.0974 308.1776 -12270.4944 -46.3524 457764.6138 24.6044 21.9273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3359000 WRITING COORDINATES TO DCD FILE AT STEP 3359000 WRITING COORDINATES TO RESTART FILE AT STEP 3359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3359000 FINISHED WRITING RESTART VELOCITIES SMD 3359100 -20.6167 -8.69504 -29.0498 0 -0 58.1433 PRESSURE: 3359100 -11983.9 103.229 151.456 103.229 -12183.9 374.228 141.535 386.85 -13413.7 GPRESSURE: 3359100 526.413 12.8639 187.163 220.122 384.101 -35.338 -86.9694 87.8636 -1202.66 PRESSAVG: 3359100 689.512 79.4126 87.0576 79.4126 502.485 34.4338 73.9959 49.1907 -1271.65 GPRESSAVG: 3359100 697.107 77.6444 97.235 85.7689 496.684 46.8478 69.115 44.123 -1262.1 ENERGY: 3359100 6455.3227 12190.5900 5044.3841 238.2813 -113856.7428 1441.1583 1.7383 0.0000 35389.4030 -53095.8652 310.0599 -88485.2682 -52908.9951 309.3129 -12527.1566 -97.3814 456862.7901 -26.5517 -22.7688 SMD 3359200 -20.8872 -8.76966 -28.6427 0 -0 29.7871 PRESSURE: 3359200 -11966.7 -64.2752 494.698 -64.2752 -12165.1 291.503 484.094 300.553 -13630 GPRESSURE: 3359200 412.816 143.706 289.862 61.6177 349.766 82.6166 288.856 156.271 -1460.97 PRESSAVG: 3359200 689.645 -121.948 176.569 -121.948 522.977 -44.899 164.72 -36.2953 -1222.14 GPRESSAVG: 3359200 689.881 -115.453 180.997 -117.644 526.912 -39.4231 148.129 -31.3199 -1233.44 ENERGY: 3359200 6454.4034 12127.2684 4989.1902 246.3042 -113657.5324 1285.5320 1.2649 0.0000 35415.2472 -53138.3219 310.2864 -88553.5692 -52951.8833 309.2724 -12587.2731 -232.7955 456861.0581 -3.1714 -5.5482 SMD 3359300 -20.9876 -8.5446 -28.4243 0 -0 14.5433 PRESSURE: 3359300 -11144.3 -29.9537 134.194 -29.9537 -11407.1 99.0644 124.925 112.311 -13083.1 GPRESSURE: 3359300 933.727 -23.1875 187.912 4.84812 785.634 -45.8191 71.0978 -88.286 -1081.73 PRESSAVG: 3359300 667.363 58.7996 186.734 58.7996 657.823 88.0677 178.497 99.289 -1295.88 GPRESSAVG: 3359300 661.545 56.8906 182.43 62.0126 649.259 83.2579 192.252 106.333 -1291.02 ENERGY: 3359300 6371.5859 12219.2230 5013.4186 245.0452 -113366.5983 1256.4538 1.2077 0.0000 35069.6251 -53190.0391 307.2582 -88259.6641 -53000.0547 308.5312 -11878.1805 212.5434 456849.7575 9.7678 6.5940 SMD 3359400 -20.8651 -8.22264 -28.088 0 0 -8.89377 PRESSURE: 3359400 -11465 -148.306 208.647 -148.306 -11100.4 -89.6019 212.449 -80.9163 -12961.2 GPRESSURE: 3359400 651.425 -171.249 229.377 -239.408 981.111 24.4047 49.6488 46.1745 -924.158 PRESSAVG: 3359400 704.841 37.6022 184.144 37.6022 562.337 -39.0433 178.939 -30.4106 -1258.24 GPRESSAVG: 3359400 700.777 34.2465 190.906 30.9755 565.762 -38.8673 183.245 -36.9513 -1252.2 ENERGY: 3359400 6400.0809 12225.3762 4997.9851 227.2203 -113391.5503 1308.5742 3.0731 0.0000 35096.3749 -53132.8655 307.4926 -88229.2404 -52944.8376 308.0901 -11842.2266 236.1258 455910.3229 2.9775 4.7802 SMD 3359500 -20.9551 -8.38148 -28.4753 0 -0 17.9469 PRESSURE: 3359500 -10957.5 48.5369 204.265 48.5369 -10906.4 148.298 208.642 156.838 -12770.9 GPRESSURE: 3359500 1050.5 112.204 174.967 122.401 984.851 89.7531 147.253 157.897 -831.096 PRESSAVG: 3359500 675.97 5.55189 115.547 5.55189 578.368 106.104 119.095 115.889 -1228.87 GPRESSAVG: 3359500 686.307 7.55479 110.519 3.51987 575.828 101.851 104.292 114.323 -1237.83 ENERGY: 3359500 6314.1850 12075.0423 4972.8915 249.9849 -113360.9922 1369.6614 1.7670 0.0000 35288.4834 -53088.9768 309.1757 -88377.4601 -52908.7526 308.5187 -11544.9462 401.4196 456527.0324 8.4905 8.1020 SMD 3359600 -21.114 -8.82265 -28.2146 0 0 -0.233203 PRESSURE: 3359600 -11286.7 168.124 -148.033 168.124 -11819.7 72.414 -151.297 86.7588 -13257 GPRESSURE: 3359600 755.29 103.302 -148.749 48.6525 557.238 77.8814 -3.23958 -3.98534 -1038.12 PRESSAVG: 3359600 612.61 120.314 64.785 120.314 571.405 64.7272 65.5112 77.1973 -1217.31 GPRESSAVG: 3359600 613.27 127.006 54.1402 129.069 578.083 69.6623 77.5112 76.5405 -1217.87 ENERGY: 3359600 6419.2722 12194.2192 4952.2209 245.5390 -113571.0970 1447.1650 2.2020 0.0000 35220.7152 -53089.7636 308.5820 -88310.4788 -52904.8613 308.9207 -12121.1341 91.4696 456380.5529 -11.0968 -8.8391 SMD 3359700 -21.1561 -8.88958 -28.4945 0 -0 19.1437 PRESSURE: 3359700 -11336 246.637 569.516 246.637 -11872 -118.64 580.665 -108.598 -13659.2 GPRESSURE: 3359700 924.199 75.8524 566.178 -101.899 440.454 161.165 412.825 -216.688 -1164.08 PRESSAVG: 3359700 698.683 51.9055 206.916 51.9055 544.251 105.642 210.651 118.975 -1222.67 GPRESSAVG: 3359700 693.584 36.0181 219.706 43.3058 547.188 99.9812 206.417 120.263 -1215.13 ENERGY: 3359700 6274.9148 12337.0405 5013.4363 240.8389 -113436.3090 1342.0333 1.0616 0.0000 35240.1978 -52986.7858 308.7527 -88226.9835 -52798.8429 309.0185 -12289.0768 66.8590 457464.4343 6.7559 8.5478 SMD 3359800 -21.0104 -8.72776 -28.7679 0 -0 38.0649 PRESSURE: 3359800 -11644.3 -85.9938 96.7526 -85.9938 -12271.2 -235.744 107.763 -231.643 -14197.1 GPRESSURE: 3359800 495.961 -29.3564 32.3422 -38.49 40.7066 -164.045 -54.995 -135.945 -1806.52 PRESSAVG: 3359800 772.517 -12.7206 113.491 -12.7206 538.19 -60.5783 123.527 -52.0319 -1245.18 GPRESSAVG: 3359800 775.493 -6.78637 105.063 0.00462447 527.004 -57.1969 120.102 -46.0552 -1249.03 ENERGY: 3359800 6545.6298 12202.8005 5025.6683 245.5185 -113684.3688 1477.2316 0.6074 0.0000 35257.7528 -52929.1598 308.9065 -88186.9127 -52748.0991 309.4698 -12704.2047 -423.2847 457001.8788 21.8434 17.8214 SMD 3359900 -21.0275 -8.68035 -28.5172 0 -0 20.5825 PRESSURE: 3359900 -11634.2 -146.307 121.805 -146.307 -12069.9 -141.851 132.989 -137.663 -13630.1 GPRESSURE: 3359900 337.073 -120.09 253.628 -92.0898 19.7264 -74.1152 64.4683 -270.643 -1448.12 PRESSAVG: 3359900 745.045 58.3049 108.655 58.3049 474.254 -49.4436 120.636 -44.4909 -1147.07 GPRESSAVG: 3359900 749.168 71.2665 110.929 53.1112 476.196 -46.5546 124.621 -53.4841 -1151 ENERGY: 3359900 6292.6646 12271.2109 4980.5015 257.4904 -113365.4594 1126.4688 0.8886 0.0000 35529.3560 -52906.8785 311.2861 -88436.2345 -52717.9921 309.7583 -12444.7579 -363.7734 458185.3313 24.0762 24.7865 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3360000 -21.2061 -8.87165 -28.662 0 -0 30.5742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3360000 -11272.9 174.037 207.984 174.037 -11113.7 6.20635 216.922 4.6594 -12796.7 GPRESSURE: 3360000 929.611 225.54 78.1927 156.966 504.989 81.1877 202.732 -29.2169 -945.47 PRESSAVG: 3360000 758.476 23.1388 80.9865 23.1388 394.658 -46.0707 91.1092 -43.6015 -1225.63 GPRESSAVG: 3360000 757.983 20.5058 80.7851 11.7142 394.157 -51.9874 84.7964 -35.7773 -1220.25 TIMING: 3360000 CPU: 78188.8, 0.0236328/step Wall: 78188.8, 0.0236328/step, 17.3307 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360000 6398.1410 12310.1990 5025.2794 247.8305 -113525.1703 1465.3369 0.6647 0.0000 35219.6781 -52858.0407 308.5729 -88077.7187 -52663.0378 309.8600 -11727.7381 163.0436 458780.7163 -24.1655 -22.7032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3360000 WRITING COORDINATES TO DCD FILE AT STEP 3360000 WRITING COORDINATES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART VELOCITIES SMD 3360100 -21.0069 -9.27975 -28.384 0 -0 11.1862 PRESSURE: 3360100 -11890.4 -204.217 151.248 -204.217 -11322.8 -379.373 151.642 -387.674 -13742.8 GPRESSURE: 3360100 218.506 -166.936 -95.9839 -200.079 458.68 -222.077 -94.5101 -148.11 -1690.38 PRESSAVG: 3360100 843.723 34.1862 20.6149 34.1862 498.38 -63.7499 22.0116 -67.7316 -1318.94 GPRESSAVG: 3360100 835.999 34.7429 14.0108 45.5612 502.093 -62.2112 34.654 -65.8951 -1316.75 ENERGY: 3360100 6417.3745 12307.3856 5043.3857 236.2352 -113190.4558 1232.3184 2.4582 0.0000 35108.8557 -52842.4427 307.6020 -87951.2983 -52657.0385 308.7077 -12318.6551 -337.7327 458868.3577 7.7222 7.1144 SMD 3360200 -21.0784 -9.42139 -28.3573 0 -0 9.26003 PRESSURE: 3360200 -11290.7 28.1251 390.504 28.1251 -11758.2 -391.713 393.647 -393.741 -13588.9 GPRESSURE: 3360200 790.848 123.279 153.815 20.3281 586.923 -186.439 216.635 -224.435 -1046.56 PRESSAVG: 3360200 802.564 53.349 42.2576 53.349 362.082 -123.236 43.7631 -131.296 -1118.51 GPRESSAVG: 3360200 801.832 50.0169 46.486 51.7694 368.998 -124.509 43.0838 -129.394 -1127.01 ENERGY: 3360200 6372.2949 12166.0621 5050.8111 261.1614 -113457.2307 1554.4643 3.1399 0.0000 35232.2222 -52817.0747 308.6828 -88049.2969 -52624.1838 308.7248 -12212.5664 110.4028 457065.9091 15.3772 14.6079 LDB: ============= START OF LOAD BALANCING ============== 78237.9 LDB: ============== END OF LOAD BALANCING =============== 78237.9 SMD 3360300 -21.0352 -9.11294 -28.2419 0 -0 1.17256 PRESSURE: 3360300 -12032.8 -136.857 64.6567 -136.857 -11789.5 -485.071 71.2232 -477.447 -13524.5 GPRESSURE: 3360300 370.512 -78.6469 159.818 65.2662 370.092 -231.014 43.8383 -336.219 -1105.28 PRESSAVG: 3360300 795.369 -36.0326 51.7957 -36.0326 426.57 -104.701 55.9477 -100.045 -1299.22 GPRESSAVG: 3360300 791.246 -29.3411 55.0197 -39.4322 422.886 -104.233 56.2171 -102.003 -1288.68 ENERGY: 3360300 6487.4805 12327.7955 5012.6783 241.9603 -113267.4006 1279.9365 1.1311 0.0000 35192.5311 -52723.8873 308.3351 -87916.4184 -52540.9659 309.2473 -12448.9369 -121.5596 457448.2508 -25.7613 -24.8484 LDB: ============= START OF LOAD BALANCING ============== 78240.2 LDB: TIME 78240.2 LOAD: AVG 1.54956 MAX 1.59251 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26564 LDB: TIME 78240.2 LOAD: AVG 1.54956 MAX 1.59251 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26564 LDB: ============== END OF LOAD BALANCING =============== 78240.2 SMD 3360400 -21.1318 -9.30243 -28.2296 0 -0 0.247305 PRESSURE: 3360400 -11328.6 250.193 143.609 250.193 -12163.6 -205.088 142.611 -193.874 -13568.4 GPRESSURE: 3360400 866.334 242.023 109.81 211.612 280.876 2.91033 190.024 12.2361 -1487.37 PRESSAVG: 3360400 751.229 20.9161 108.225 20.9161 429.935 -96.821 112.516 -88.2501 -1287.51 GPRESSAVG: 3360400 750.287 19.9501 111.946 18.153 430.217 -98.0117 102.794 -90.3242 -1289.34 ENERGY: 3360400 6409.2385 12186.9981 5013.1698 258.8187 -113270.2812 1406.1077 1.9943 0.0000 35240.0680 -52753.8862 308.7516 -87993.9541 -52564.4800 309.8960 -12353.5475 -113.3875 457434.4239 -35.4497 -36.2778 SMD 3360500 -21.3402 -8.86984 -28.2775 0 -0 3.51172 PRESSURE: 3360500 -11114.6 216.108 157.568 216.108 -12360.1 -187.377 148.216 -182.006 -13486.7 GPRESSURE: 3360500 672.917 -45.4 159.704 191.719 46.1176 -69.0036 112.641 108.87 -1426.82 PRESSAVG: 3360500 775.232 8.59071 176.791 8.59071 508.896 -53.5875 168.655 -47.021 -1227.38 GPRESSAVG: 3360500 781.463 -1.2251 175.583 9.91088 504.481 -51.8698 165.662 -44.2239 -1227.45 ENERGY: 3360500 6395.6401 12328.7485 5036.2111 230.2877 -113304.3888 1317.6024 0.9843 0.0000 35237.8326 -52757.0820 308.7320 -87994.9146 -52572.6907 309.6953 -12320.4781 -235.9280 457451.5675 18.9164 19.4990 SMD 3360600 -21.1135 -8.8685 -28.2344 0 -0 0.44592 PRESSURE: 3360600 -11363.7 -507.104 244.944 -507.104 -11929.5 371.178 242.38 375.721 -13407.5 GPRESSURE: 3360600 618.825 -335.296 233.129 -160.122 428.861 137.696 298.742 225.092 -1450.18 PRESSAVG: 3360600 754.396 21.4878 126.607 21.4878 560.239 -153.105 120.111 -143.248 -1255.26 GPRESSAVG: 3360600 756.221 21.727 122.967 15.854 568.442 -151.939 126.339 -152.253 -1260.99 ENERGY: 3360600 6457.8102 12280.6303 5029.8719 248.3026 -113350.4726 1253.8754 1.8814 0.0000 35300.4533 -52777.6474 309.2806 -88078.1007 -52594.9901 310.3078 -12233.5413 -134.1657 457675.7326 19.7907 21.2246 SMD 3360700 -20.9767 -8.69891 -27.9926 0 0 -16.422 PRESSURE: 3360700 -10613.9 -69.4918 201.455 -69.4918 -11820.1 217.545 189.844 215.692 -13416.3 GPRESSURE: 3360700 895.188 150.351 249.665 -43.5787 593.524 304.954 175.941 364.686 -1387.79 PRESSAVG: 3360700 730.445 -39.9379 109.232 -39.9379 434.534 -36.1526 110.088 -35.6292 -1203.22 GPRESSAVG: 3360700 728.418 -37.4278 116.658 -23.2612 433.749 -37.65 104.017 -33.207 -1200.27 ENERGY: 3360700 6372.7393 12239.9907 4949.0738 243.8343 -113187.1737 1280.7985 4.1413 0.0000 35351.8697 -52744.7260 309.7311 -88096.5957 -52558.6529 309.4614 -11950.1257 33.6390 456734.4202 -12.7489 -12.6994 SMD 3360800 -20.9383 -8.57041 -28.1828 0 0 -3.27963 PRESSURE: 3360800 -10819.6 320.797 20.3517 320.797 -12207.4 -139.484 8.51667 -132.312 -13035.8 GPRESSURE: 3360800 1293.21 242.578 80.1985 383.417 737.069 44.743 -28.7286 107.688 -879.265 PRESSAVG: 3360800 869.531 87.8208 75.6465 87.8208 399.149 45.4826 65.7128 49.3129 -1319.43 GPRESSAVG: 3360800 872.772 87.5291 72.6648 71.7574 399.542 49.5563 71.6866 57.9757 -1319.1 ENERGY: 3360800 6380.6921 12316.1811 4990.1225 242.0146 -113517.2907 1476.9766 2.9029 0.0000 35427.5966 -52680.8044 310.3946 -88108.4010 -52493.6441 309.7448 -12020.9476 383.6707 454656.0611 -16.9172 -15.5945 SMD 3360900 -21.0414 -8.93765 -28.3985 0 -0 11.6382 PRESSURE: 3360900 -11760.3 102 175.241 102 -12372 -86.0519 160.145 -76.1526 -13840.9 GPRESSURE: 3360900 575.443 -41.2594 283.244 208.948 408.806 126.678 135.15 115.189 -1596.41 PRESSAVG: 3360900 833.509 84.5416 140.725 84.5416 516.797 78.0255 126.788 84.4434 -1322.55 GPRESSAVG: 3360900 829.755 75.7816 135.131 99.1238 510.793 74.3296 136.899 82.6544 -1316.43 ENERGY: 3360900 6474.4469 12331.5019 4962.1537 255.4813 -113293.0264 1252.6098 2.3240 0.0000 35346.6132 -52667.8957 309.6850 -88014.5089 -52484.0002 310.7119 -12657.7425 -204.0526 455307.9000 9.2505 8.0398 SMD 3361000 -20.9612 -9.5068 -28.2845 0 -0 3.65028 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3361000 WRITING COORDINATES TO RESTART FILE AT STEP 3361000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3361000 -11422 136.384 420.64 136.384 -11911.3 -21.8779 393.025 -12.6209 -13095.8 GPRESSURE: 3361000 776.402 83.2974 297.58 30.4353 654.26 10.4485 368.927 56.6216 -886.087 PRESSAVG: 3361000 796.054 124.816 164.543 124.816 489.453 50.6994 144.428 59.6528 -1213.67 GPRESSAVG: 3361000 793.258 135.279 163.791 119.182 492.514 45.5456 136.536 57.9621 -1225.76 TIMING: 3361000 CPU: 78212.2, 0.0233926/step Wall: 78212.2, 0.0233926/step, 17.1481 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3361000 6347.2175 12271.7821 5019.5256 272.3233 -113297.5782 1258.3219 1.9648 0.0000 35490.9624 -52635.4806 310.9497 -88126.4430 -52449.7989 309.8593 -12143.0329 181.5251 454690.3440 23.9446 20.0026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3361000 WRITING VELOCITIES TO RESTART FILE AT STEP 3361000 FINISHED WRITING RESTART VELOCITIES SMD 3361100 -21.0113 -9.83177 -28.1999 0 0 -2.30092 PRESSURE: 3361100 -11165.8 134.785 -366.369 134.785 -11763.5 164.75 -390.325 173.037 -13421.7 GPRESSURE: 3361100 1100.31 -82.4249 -251.324 -91.6522 498.826 163.496 -216.672 161.3 -1036.34 PRESSAVG: 3361100 788.076 38.3044 159.02 38.3044 555.641 167.857 132.283 175.207 -1362.35 GPRESSAVG: 3361100 791.305 36.0363 161.628 50.7531 551.392 163.568 132.186 178.324 -1359.49 ENERGY: 3361100 6461.1645 12328.9747 5007.7466 253.1198 -113429.5655 1177.1852 2.3601 0.0000 35607.5726 -52591.4421 311.9714 -88199.0146 -52402.8635 309.8850 -12116.9985 187.5992 454740.0521 -6.2100 -5.5986 SMD 3361200 -21.014 -9.67463 -28.3188 0 -0 5.89162 PRESSURE: 3361200 -11626.8 121.944 78.7339 121.944 -11572.2 206.159 60.0573 220.235 -13886.1 GPRESSURE: 3361200 415.8 84.9914 -22.6768 -81.9687 355.263 80.052 120.301 -117.837 -1703.9 PRESSAVG: 3361200 789.737 79.7616 58.2939 79.7616 537.178 43.3648 39.2286 56.8987 -1352.78 GPRESSAVG: 3361200 789.782 86.5091 51.316 70.8213 530.801 44.3556 41.4248 59.4999 -1347.91 ENERGY: 3361200 6542.1087 12326.3173 5034.0278 252.9259 -112888.6980 962.2661 2.3220 0.0000 35174.9850 -52593.7452 308.1813 -87768.7302 -52414.4222 310.5483 -12361.6666 -310.9463 455299.3230 -8.6222 -9.1089 SMD 3361300 -20.9256 -9.43113 -28.4947 0 -0 18.0438 PRESSURE: 3361300 -11184.2 -169.07 457.122 -169.07 -11012.9 -90.694 428.809 -68.1731 -12880.4 GPRESSURE: 3361300 882.68 -252.852 268.423 -145.13 971.994 -12.2037 93.3984 9.33698 -1023.21 PRESSAVG: 3361300 767.521 60.0935 151.518 60.0935 570.396 38.0051 131.565 57.2432 -1312.4 GPRESSAVG: 3361300 771.545 56.0461 154.911 62.2203 576.855 55.0148 123.756 39.524 -1314.51 ENERGY: 3361300 6406.4624 12299.8065 5049.1738 244.0848 -113317.9651 1222.9023 2.9383 0.0000 35409.3613 -52683.2356 310.2348 -88092.5970 -52488.1002 310.8936 -11692.4993 277.1548 455326.4403 8.5046 11.2964 SMD 3361400 -21.1272 -8.99235 -28.3123 0 -0 5.30037 PRESSURE: 3361400 -12291.3 -257.157 -20.5807 -257.157 -12054.7 272.35 -66.7051 290.611 -13466.3 GPRESSURE: 3361400 241.295 -70.1841 -38.4092 -155.364 -85.7491 42.2799 -168.903 172.02 -1650.3 PRESSAVG: 3361400 681.845 52.4917 89.339 52.4917 562.683 97.9368 54.9773 119.212 -1239.1 GPRESSAVG: 3361400 680.27 52.8245 91.3409 61.879 557.775 88.6999 57.9754 126.481 -1235.29 ENERGY: 3361400 6427.2175 12131.8910 5071.3202 239.9950 -113096.5452 1030.2500 5.9033 0.0000 35461.9201 -52728.0481 310.6953 -88189.9682 -52537.1650 309.5363 -12604.1137 -498.2520 456121.5888 1.8081 0.9196 SMD 3361500 -21.1331 -9.231 -27.9785 0 0 -17.96 PRESSURE: 3361500 -11737.3 -95.642 -117.891 -95.642 -11295.8 54.5029 -149.216 62.7255 -12764 GPRESSURE: 3361500 945.923 50.9945 6.26415 34.5537 836.228 -23.8724 -162.743 -78.0888 -515.581 PRESSAVG: 3361500 734.975 73.162 64.9784 73.162 474.266 57.4092 28.1134 71.024 -1264.18 GPRESSAVG: 3361500 734.247 77.9535 66.7895 64.248 482.143 62.8988 19.6547 79.6347 -1263.97 ENERGY: 3361500 6420.7307 12212.2675 5026.0659 232.1785 -113323.1024 1367.9189 3.4596 0.0000 35313.1097 -52747.3715 309.3915 -88060.4813 -52563.5960 309.6108 -11932.3993 422.1903 455336.1868 -18.3140 -15.8592 SMD 3361600 -20.8805 -9.80904 -27.5573 0 0 -47.2965 PRESSURE: 3361600 -11685.3 17.3361 -297.247 17.3361 -11644 110.141 -314.954 104.94 -13421.6 GPRESSURE: 3361600 851.072 98.6216 -221.643 215.301 674.505 49.6642 -397.017 58.2437 -898.761 PRESSAVG: 3361600 746.491 66.5902 -16.3641 66.5902 421.928 -8.73686 -39.0218 -5.86219 -1229.88 GPRESSAVG: 3361600 735.35 55.132 -22.7075 69.7181 428.38 -12.9117 -26.1491 -0.123599 -1231.17 ENERGY: 3361600 6410.8928 12314.3051 4979.2062 239.3098 -113263.6185 1262.0956 2.3080 0.0000 35420.9637 -52634.5372 310.3365 -88055.5009 -52442.0495 310.0123 -12250.2941 208.9385 455200.2920 -20.4857 -22.4805 SMD 3361700 -21.3782 -8.80321 -28.0457 0 0 -13.4332 PRESSURE: 3361700 -12220.7 -100.778 353.577 -100.778 -11852.2 -14.7332 344.708 -24.6753 -13654.7 GPRESSURE: 3361700 198.16 -81.1856 78.7233 -63.9299 334.323 20.2309 -152.121 151.802 -1626.43 PRESSAVG: 3361700 615.745 35.5305 43.7635 35.5305 581.774 106.118 31.2254 95.0786 -1131.3 GPRESSAVG: 3361700 624.341 38.7615 43.3397 28.8668 571.679 112.414 29.6725 87.0699 -1143.18 ENERGY: 3361700 6528.4410 12253.2155 4977.0486 252.9413 -112963.1938 969.0593 2.0755 0.0000 35276.8577 -52703.5549 309.0739 -87980.4126 -52521.6078 310.3914 -12575.8968 -364.6484 456537.5399 22.0744 17.6140 SMD 3361800 -21.0044 -9.10373 -28.0942 0 0 -10.1284 PRESSURE: 3361800 -11261.5 -274.138 -70.9524 -274.138 -11440.1 -323.983 -81.1894 -331.554 -12974.4 GPRESSURE: 3361800 878.507 -182.44 -124.286 -250.818 666.285 2.83525 -225.436 -53.6718 -1062.29 PRESSAVG: 3361800 548.955 13.011 178.473 13.011 531.987 -83.3821 172.919 -91.8915 -1158.14 GPRESSAVG: 3361800 540.053 4.28414 187.113 16.3381 532.373 -82.4708 169.152 -87.427 -1153.11 ENERGY: 3361800 6388.9824 12212.6699 4998.2834 246.6249 -113144.5427 1304.9378 0.9387 0.0000 35180.8147 -52811.2909 308.2324 -87992.1056 -52627.2884 309.3641 -11892.0068 160.8326 456433.0697 -25.7317 -26.8939 SMD 3361900 -21.1827 -9.07659 -28.5061 0 -0 18.4204 PRESSURE: 3361900 -11256.3 -47.0699 -84.8235 -47.0699 -11429.8 -13.2762 -85.6777 -15.2904 -14018.7 GPRESSURE: 3361900 648.759 108.986 -29.58 -147.039 560.943 178.545 -66.3142 5.33421 -1750.71 PRESSAVG: 3361900 590.832 -23.179 95.6068 -23.179 677.392 -17.0706 90.4512 -22.2168 -1285.29 GPRESSAVG: 3361900 594.793 -3.55719 98.2579 -29.4899 676.78 -28.5318 92.4477 -21.2098 -1285.13 ENERGY: 3361900 6442.3100 12177.3961 4959.9573 251.7104 -113335.6216 1338.0493 0.5761 0.0000 35301.6321 -52863.9904 309.2909 -88165.6226 -52673.6994 309.0159 -12234.9219 -180.3345 456415.3570 -5.6902 -4.5201 SMD 3362000 -21.2347 -9.15183 -28.2727 0 -0 2.13211 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3362000 -11094.2 -61.5036 -22.2509 -61.5036 -11187.7 -438.546 -20.517 -432.05 -13005.5 GPRESSURE: 3362000 937.635 -209.428 -41.6419 -176.36 895.015 -255.251 -125.134 -371.439 -905.212 PRESSAVG: 3362000 790.411 -53.2929 100.227 -53.2929 615.99 -39.0498 101.999 -35.4902 -1386.86 GPRESSAVG: 3362000 794.569 -68.591 93.8198 -43.9415 621.945 -29.082 98.1097 -46.0985 -1380.12 TIMING: 3362000 CPU: 78235.5, 0.0232782/step Wall: 78235.5, 0.0232782/step, 17.0577 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3362000 6448.6544 12252.2164 4948.8562 253.0570 -113232.7523 1272.0472 0.3085 0.0000 35195.3272 -52862.2854 308.3596 -88057.6126 -52670.5940 309.5220 -11762.4426 309.1462 456016.9547 6.5148 12.1307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3362000 WRITING COORDINATES TO DCD FILE AT STEP 3362000 WRITING COORDINATES TO RESTART FILE AT STEP 3362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3362000 FINISHED WRITING RESTART VELOCITIES SMD 3362100 -21.3476 -9.11687 -28.2085 0 0 -2.39988 PRESSURE: 3362100 -11024.7 -254.111 402.763 -254.111 -11381.8 -480.131 398.37 -477.246 -13587.4 GPRESSURE: 3362100 899.086 -192.006 418.934 -279.64 763.102 -229.033 266.686 -190.026 -1599.08 PRESSAVG: 3362100 763.82 -42.6595 130.313 -42.6595 598.517 -161.528 133.399 -155.909 -1325.86 GPRESSAVG: 3362100 764.885 -41.3758 130.601 -49.2608 601.132 -159.416 137.051 -155.307 -1324.2 ENERGY: 3362100 6400.3882 12161.1479 5015.8049 229.0216 -113437.5541 1413.1356 0.1807 0.0000 35266.6733 -52951.2020 308.9847 -88217.8753 -52765.0060 308.9794 -11997.9747 21.0347 455076.0014 12.1592 13.9388 SMD 3362200 -20.5902 -9.19439 -28.1381 0 0 -7.35828 PRESSURE: 3362200 -12221.8 -43.7791 282.901 -43.7791 -12050.5 -217.202 279.456 -215.65 -13556.3 GPRESSURE: 3362200 312.636 -112.614 310.318 94.8285 420.333 43.4249 371.712 -163.302 -1414.43 PRESSAVG: 3362200 703.352 -36.3317 189.983 -36.3317 581.434 -120.029 186.655 -115.123 -1275.98 GPRESSAVG: 3362200 709.518 -31.7204 195.229 -27.3079 580.753 -123.497 183.338 -108.961 -1283.94 ENERGY: 3362200 6519.3506 12282.3615 5030.3642 240.7065 -113278.4399 1167.2373 0.4739 0.0000 35016.5752 -53021.3705 306.7935 -88037.9458 -52842.8977 309.1373 -12609.5166 -227.1540 455636.8146 2.9365 2.1093 SMD 3362300 -20.8182 -9.4959 -28.1349 0 0 -7.65017 PRESSURE: 3362300 -11250 -249.018 2.45811 -249.018 -11928 -283.218 -12.2074 -284.205 -13639.5 GPRESSURE: 3362300 1150.28 -205.002 -18.9591 -83.0347 580.623 -193.168 65.9512 20.0317 -1155.05 PRESSAVG: 3362300 655.407 -2.22783 106.869 -2.22783 617.458 -106.217 98.283 -106.39 -1280.79 GPRESSAVG: 3362300 656.095 -8.44571 102.711 -1.99864 601.63 -114.542 101.184 -106.554 -1273.31 ENERGY: 3362300 6438.7726 12249.2964 4997.5538 251.9520 -113358.9196 1265.3741 0.8523 0.0000 35136.2813 -53018.8371 307.8422 -88155.1184 -52836.4964 308.6105 -12272.5047 191.9492 453616.6194 -2.6431 -5.1962 SMD 3362400 -21.073 -9.57774 -27.7615 0 0 -33.6607 PRESSURE: 3362400 -11529.1 -225.354 13.8531 -225.354 -11445.5 -350.756 15.5178 -352.625 -13536 GPRESSURE: 3362400 610.382 -83.7562 -73.5962 -4.56531 885.295 -189.539 58.9896 -107.598 -994.942 PRESSAVG: 3362400 728.994 27.2898 58.423 27.2898 495.695 -79.1901 53.7555 -78.044 -1203.31 GPRESSAVG: 3362400 712.156 28.3835 54.0987 19.7013 502.508 -72.1648 55.9187 -83.1429 -1204.11 ENERGY: 3362400 6427.8187 12225.0090 4989.5907 248.8292 -113516.0882 1136.6933 0.9901 0.0000 35407.7225 -53079.4347 310.2204 -88487.1571 -52890.1270 309.3674 -12170.2283 166.9116 454401.5049 7.1274 3.5170 SMD 3362500 -21.1627 -9.23825 -27.4749 0 0 -53.6428 PRESSURE: 3362500 -11314.1 35.2754 298.477 35.2754 -11525.5 219.633 299.698 221.418 -13217 GPRESSURE: 3362500 812.731 40.5094 358.788 -54.4572 532.453 80.6628 301.107 99.6916 -757.759 PRESSAVG: 3362500 691.318 22.5092 89.2603 22.5092 568.108 -40.0347 92.4705 -41.4387 -1220.76 GPRESSAVG: 3362500 702.817 26.2448 100.347 17.4001 569.337 -42.0698 88.3761 -38.8022 -1231.02 ENERGY: 3362500 6448.4947 12198.1732 4965.4883 242.5169 -113630.6583 1364.0601 0.6155 0.0000 35341.8898 -53069.4198 309.6437 -88411.3096 -52881.1630 308.7886 -12018.8741 195.8085 454707.0375 12.8872 13.7116 SMD 3362600 -21.6904 -9.32447 -27.788 0 0 -31.9608 PRESSURE: 3362600 -11454.8 308.681 343.323 308.681 -11172 -138.205 352.502 -124.246 -13050.6 GPRESSURE: 3362600 661.464 107.556 189.478 87.5399 477.852 -12.1061 392.449 -178.17 -1075.54 PRESSAVG: 3362600 716.557 61.2848 105.594 61.2848 477.199 -62.2804 114.668 -56.3176 -1263.51 GPRESSAVG: 3362600 718.97 57.1136 99.0565 69.32 479.41 -59.5101 121.128 -64.3231 -1261.8 ENERGY: 3362600 6437.0625 12276.6072 5019.1757 253.4523 -113130.3658 984.4149 0.5220 0.0000 35101.7401 -53057.3912 307.5396 -88159.1313 -52870.5842 309.1196 -11892.4648 21.2586 455476.0878 -23.2515 -21.1384 SMD 3362700 -21.5644 -9.11618 -28.0016 0 0 -17.1866 PRESSURE: 3362700 -11951.1 285.704 324.057 285.704 -11245.8 74.748 331.782 87.5721 -13650 GPRESSURE: 3362700 406.118 -13.3478 318.967 76.331 496.445 -103.439 155.076 112.611 -1577.34 PRESSAVG: 3362700 653.466 -39.0295 107.016 -39.0295 584.023 -104.668 118.3 -91.9847 -1275.38 GPRESSAVG: 3362700 653.262 -32.697 103.804 -39.8749 588.38 -91.5248 106.3 -93.0855 -1270.66 ENERGY: 3362700 6512.0270 12132.3601 4977.4293 267.8154 -113398.4632 1185.9765 0.7886 0.0000 35273.1551 -53048.9112 309.0414 -88322.0663 -52863.7257 308.4272 -12282.3072 -224.9243 454717.4411 -12.6311 -9.6716 SMD 3362800 -21.4282 -9.29843 -28.0152 0 0 -16.3162 PRESSURE: 3362800 -12033.5 316.583 208.393 316.583 -11731.3 -138.415 214.472 -115.421 -13590.9 GPRESSURE: 3362800 551.801 65.8387 255.334 245.586 580.62 -102.86 288.047 -133.124 -1226.05 PRESSAVG: 3362800 608.456 21.6412 97.2103 21.6412 543.106 -35.6969 101.027 -19.4449 -1202.12 GPRESSAVG: 3362800 609.953 16.4177 100.344 24.8976 541.638 -55.6779 118.187 -3.52163 -1197.27 ENERGY: 3362800 6477.7366 12110.1872 4989.3003 241.3563 -113368.9354 1224.0791 1.8047 0.0000 35172.3505 -53152.1206 308.1583 -88324.4712 -52967.5343 308.7759 -12451.9249 -31.2085 454442.8474 -16.8527 -15.2259 SMD 3362900 -21.8128 -9.43428 -28.0901 0 0 -11.1807 PRESSURE: 3362900 -11981.1 694.6 527.345 694.6 -11661.8 -338.888 529.597 -323.511 -13536.1 GPRESSURE: 3362900 493.493 230.747 210.623 344.642 815.14 -218.921 292.266 -233.637 -1106.06 PRESSAVG: 3362900 672.409 89.332 186.704 89.332 578.729 -35.2268 192.128 -17.0503 -1199.73 GPRESSAVG: 3362900 672.148 87.0886 186.132 83.2898 587.203 -30.6434 185.536 -21.0432 -1201.38 ENERGY: 3362900 6463.1087 12072.6992 5073.6474 234.0223 -113507.3378 1432.2704 2.0670 0.0000 35109.6162 -53119.9067 307.6086 -88229.5229 -52933.2792 308.8412 -12393.0162 67.5251 455268.7754 17.1346 19.3242 SMD 3363000 -21.9064 -8.94728 -27.7587 0 0 -34.2707 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3363000 -11745.6 142.218 303.586 142.218 -11417.9 -228.803 310.476 -224.389 -13219.5 GPRESSURE: 3363000 613.041 -44.3919 124.196 -68.5175 699.012 -44.6004 53.9327 -187.59 -1031.05 PRESSAVG: 3363000 624.334 -30.0388 119.613 -30.0388 514.416 32.7011 121.393 40.1277 -1124.8 GPRESSAVG: 3363000 623.697 -24.6821 120.665 -19.5448 501.314 34.2031 116.034 29.9 -1127.81 TIMING: 3363000 CPU: 78258.8, 0.0233334/step Wall: 78258.8, 0.0233334/step, 17.0917 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3363000 6430.8772 12212.9593 5059.6296 247.2943 -113534.3031 1240.4853 2.4027 0.0000 35189.9661 -53150.6886 308.3126 -88340.6547 -52965.4009 308.8226 -12127.6589 93.6670 455550.1823 4.6494 -0.9347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3363000 WRITING COORDINATES TO DCD FILE AT STEP 3363000 WRITING COORDINATES TO RESTART FILE AT STEP 3363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3363000 FINISHED WRITING RESTART VELOCITIES SMD 3363100 -21.8635 -9.39118 -27.4773 0 0 -53.8925 PRESSURE: 3363100 -11628.7 -222.266 171.444 -222.266 -11794.9 -48.4406 165.455 -46.3735 -13380 GPRESSURE: 3363100 809.23 -110.074 157.434 -114.825 397.011 -54.3135 -120.489 -78.9119 -1122.08 PRESSAVG: 3363100 680.152 140.447 92.6318 140.447 548.992 -68.2594 91.5769 -63.2572 -1173.54 GPRESSAVG: 3363100 672.58 135.865 89.8039 138.238 548.966 -73.0916 94.2208 -64.4363 -1183 ENERGY: 3363100 6350.2146 12260.2306 5037.7674 249.7781 -113543.0273 1197.7299 4.2094 0.0000 35163.8977 -53279.1996 308.0842 -88443.0973 -53086.2824 308.1746 -12267.8712 28.0529 455641.8879 18.5360 12.8475 SMD 3363200 -22.2833 -9.30718 -27.3523 0 0 -62.6489 PRESSURE: 3363200 -12043 231.452 262.57 231.452 -11478.5 -58.6299 259.558 -56.3475 -13581 GPRESSURE: 3363200 392.502 301.096 66.8579 313.434 589.85 110.202 300.055 127.707 -1396.42 PRESSAVG: 3363200 649.357 34.8795 199.791 34.8795 537.004 -2.66517 190.427 -0.648872 -1134.72 GPRESSAVG: 3363200 649.471 40.5974 203.885 38.6977 538.343 -5.90142 189.376 2.36468 -1130.58 ENERGY: 3363200 6469.4221 12166.9385 5004.0401 255.1970 -113639.3379 1261.5095 2.2756 0.0000 35184.4965 -53295.4586 308.2647 -88479.9551 -53107.4629 308.2995 -12367.5238 -138.0224 456376.5222 17.2151 19.0769 SMD 3363300 -22.251 -9.27713 -26.829 0 0 -99.0767 PRESSURE: 3363300 -11128.9 306.752 476.549 306.752 -11008.9 162.587 473.154 164.137 -12738.9 GPRESSURE: 3363300 871.216 327.245 259.807 207.757 683.082 119.719 177.437 53.4831 -937.373 PRESSAVG: 3363300 601.019 102.399 118.041 102.399 442.998 -60.3973 113.914 -57.9692 -1125.88 GPRESSAVG: 3363300 604.442 103.04 121.204 85.3423 442.555 -60.709 110.898 -49.7291 -1126.06 ENERGY: 3363300 6282.4456 12193.9768 5038.7499 248.9666 -113519.2268 1334.3249 2.1319 0.0000 35122.4026 -53296.2286 307.7206 -88418.6311 -53105.0288 308.0086 -11625.5662 205.6417 455410.3867 -27.2888 -26.3559 SMD 3363400 -22.1195 -9.10155 -26.8513 0 0 -97.5992 PRESSURE: 3363400 -11611.2 -329.102 -38.511 -329.102 -11291.7 169.781 -36.1651 173.206 -12994.5 GPRESSURE: 3363400 562.436 -227.521 -321.657 -210.191 611.785 -41.7291 -268.074 -166.753 -840.721 PRESSAVG: 3363400 802.779 18.9609 112.946 18.9609 430.516 16.1114 118.107 21.3663 -1220.96 GPRESSAVG: 3363400 801.889 17.1762 109.586 25.5299 431.304 25.6679 115.887 23.5445 -1212.35 ENERGY: 3363400 6324.0715 12243.7270 5009.6273 255.7602 -113532.2548 1180.6381 2.3248 0.0000 35287.1526 -53228.9533 309.1641 -88516.1059 -53043.7127 308.4104 -11965.7638 111.1665 455457.0185 4.1100 6.9484 SMD 3363500 -22.1249 -9.23682 -27.0172 0 0 -86.1421 PRESSURE: 3363500 -11398.3 -70.8349 322.794 -70.8349 -11178 227.52 319.104 230.326 -13186.6 GPRESSURE: 3363500 968.3 18.9022 82.6569 -16.6624 944.24 266.98 -15.5672 84.2156 -976.545 PRESSAVG: 3363500 626.055 71.9377 101.658 71.9377 521.665 -2.28237 101.497 0.060958 -1162.77 GPRESSAVG: 3363500 628.628 69.0648 106.339 75.039 523.644 -2.49526 103.386 -6.64467 -1167.25 ENERGY: 3363500 6388.9807 12163.3124 5030.8973 235.5487 -113544.1846 1207.6549 2.6517 0.0000 35271.9190 -53243.2199 309.0306 -88515.1388 -53052.2556 308.5747 -11920.9668 311.9984 455220.1749 -5.0152 -4.9929 SMD 3363600 -22.2618 -9.35021 -26.5705 0 0 -117.246 PRESSURE: 3363600 -11603.5 -607.675 538.568 -607.675 -11401.2 -84.7374 526.511 -86.331 -13683.7 GPRESSURE: 3363600 733.593 -326.258 161.096 -224.443 545.04 -41.9623 221.65 103.014 -1453.87 PRESSAVG: 3363600 566.602 39.786 109.821 39.786 578.683 -25.9932 108.121 -27.2222 -1115.55 GPRESSAVG: 3363600 564.139 49.2825 95.9502 44.7239 583.268 -20.0314 114.849 -25.1071 -1116.98 ENERGY: 3363600 6431.6645 12143.6322 5100.1989 259.1328 -113389.8080 1291.0415 0.9616 0.0000 35008.2508 -53154.9256 306.7205 -88163.1764 -52971.7833 308.2640 -12229.4599 -58.4122 455252.0098 9.9117 10.1425 SMD 3363700 -22.2911 -9.21725 -26.6429 0 0 -112.285 PRESSURE: 3363700 -11751.5 -104.203 242.56 -104.203 -11586.8 -86.6051 245.985 -83.3724 -12634.4 GPRESSURE: 3363700 789.553 -2.0077 -28.1589 -92.6799 495.591 213.667 -60.9111 111.154 -825.663 PRESSAVG: 3363700 603.282 -78.2126 79.2445 -78.2126 538.511 -57.9002 77.4096 -59.7481 -1118.13 GPRESSAVG: 3363700 598.536 -82.0295 80.0406 -81.9276 539.3 -61.9698 80.0979 -62.9246 -1119.22 ENERGY: 3363700 6329.1901 12203.8016 5086.7429 252.9371 -113281.6664 1193.1153 1.4961 0.0000 35142.5093 -53071.8739 307.8968 -88214.3833 -52884.1085 308.3905 -11990.8981 153.1604 455913.8609 7.8874 6.2068 SMD 3363800 -21.9282 -9.2157 -27.252 0 0 -70.0348 PRESSURE: 3363800 -12271.2 -179.265 269.348 -179.265 -12100.8 37.7616 259.148 39.3202 -13231.5 GPRESSURE: 3363800 200.734 -186.881 138.876 -97.8157 -70.3583 240.467 162.401 189.56 -1320.65 PRESSAVG: 3363800 636.492 -133.298 51.4152 -133.298 522.778 1.31309 46.5245 2.24637 -1131.45 GPRESSAVG: 3363800 641.045 -137.343 45.4544 -127.339 518.283 -5.03714 46.5069 4.59398 -1131.65 ENERGY: 3363800 6297.4683 12332.8399 4963.7469 275.1886 -113255.9669 1212.5089 2.4075 0.0000 35154.2912 -53017.5157 308.0000 -88171.8069 -52829.1446 309.1857 -12534.4997 -396.7573 456520.7786 9.2723 9.2261 SMD 3363900 -21.8959 -8.85619 -28.2167 0 0 -3.07544 PRESSURE: 3363900 -11737.1 75.6578 150.64 75.6578 -11638.9 -78.7237 128.461 -73.2919 -13269.3 GPRESSURE: 3363900 671.094 107.317 8.7236 135.139 509.946 182.785 -149.517 163.2 -1222.9 PRESSAVG: 3363900 722.767 -91.7428 95.5056 -91.7428 400.49 63.5013 77.8359 65.9608 -1093.06 GPRESSAVG: 3363900 719.707 -98.2988 95.4167 -97.028 401.609 71.4493 81.541 70.8976 -1092.05 ENERGY: 3363900 6363.8008 12187.4853 4957.6815 245.7853 -113214.2916 1280.8783 2.6160 0.0000 35156.7675 -53019.2769 308.0217 -88176.0444 -52833.9460 308.6208 -12215.1084 -13.9519 456615.6794 10.0644 9.7556 SMD 3364000 -22.1083 -9.34666 -27.7921 0 0 -32.6486 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3364000 -11325.5 -21.0896 59.0482 -21.0896 -11582.9 -24.7681 51.6164 -18.8226 -12969.6 GPRESSURE: 3364000 1085.47 -56.465 -174.237 -40.7735 757.292 141.843 -88.3997 -63.9728 -788.927 PRESSAVG: 3364000 696.553 -26.5621 117.97 -26.5621 435.105 -35.3199 104.179 -24.4697 -1196.51 GPRESSAVG: 3364000 698.807 -21.0209 127.553 -19.5059 434.914 -45.3456 90.5739 -31.9556 -1195.06 TIMING: 3364000 CPU: 78282.3, 0.0235193/step Wall: 78282.3, 0.0235193/step, 17.2213 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3364000 6357.4716 12190.9794 5057.6070 271.6369 -113456.2355 1315.1876 1.6212 0.0000 35255.9549 -53005.7771 308.8908 -88261.7320 -52824.0883 308.9996 -11959.3241 351.2786 456506.6976 -21.6180 -20.4470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3364000 WRITING COORDINATES TO DCD FILE AT STEP 3364000 WRITING COORDINATES TO RESTART FILE AT STEP 3364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3364000 FINISHED WRITING RESTART VELOCITIES SMD 3364100 -21.9499 -9.03096 -27.4589 0 0 -55.8706 PRESSURE: 3364100 -12378 185.395 58.1302 185.395 -12340.4 123.226 44.5452 121.324 -13497.1 GPRESSURE: 3364100 -45.1375 210.996 106.185 122.681 -8.80927 104.386 113.834 63.4079 -1705.73 PRESSAVG: 3364100 751.687 9.1135 48.0941 9.1135 427.635 -110.459 35.6443 -108.537 -1149.89 GPRESSAVG: 3364100 752.874 10.8726 57.6426 2.9026 430.941 -101.84 45.6108 -103.909 -1157.97 ENERGY: 3364100 6335.6871 12301.8398 4981.2842 255.6017 -113125.9963 1264.6805 2.2125 0.0000 35046.1511 -52938.5393 307.0526 -87984.6904 -52752.6840 309.0939 -12738.5068 -586.5590 457593.5958 9.8090 8.6141 SMD 3364200 -21.9303 -8.96419 -27.2928 0 0 -67.4809 PRESSURE: 3364200 -11341.4 152.431 455.296 152.431 -11237.5 256.607 449.621 250.753 -12564.1 GPRESSURE: 3364200 1009.6 226.98 338.268 75.5279 849.879 153.54 168.944 165.108 -536.924 PRESSAVG: 3364200 616.035 26.9556 104.839 26.9556 505.88 22.5878 94.2142 18.7215 -1027.86 GPRESSAVG: 3364200 619.186 18.7496 90.2571 28.7482 493.007 7.67542 94.7122 24.1764 -1024.81 ENERGY: 3364200 6371.8750 12267.2005 4951.7907 235.8331 -113122.0097 1147.1143 4.1260 0.0000 35153.2494 -52990.8206 307.9909 -88144.0700 -52807.7866 308.4109 -11714.3245 440.8523 456859.9790 31.3506 29.1263 LDB: ============= START OF LOAD BALANCING ============== 78331.5 LDB: ============== END OF LOAD BALANCING =============== 78331.5 SMD 3364300 -21.8559 -9.31857 -27.8389 0 0 -29.6074 PRESSURE: 3364300 -11558.3 -192.763 346.584 -192.763 -11820.1 35.3482 346.555 32.186 -13367.5 GPRESSURE: 3364300 557.895 -14.723 57.7048 -112.051 308.307 -62.2509 168.869 56.4763 -1692.49 PRESSAVG: 3364300 529.047 76.4064 40.2868 76.4064 524.934 -111.783 35.6348 -115.624 -1088.21 GPRESSAVG: 3364300 523.573 88.3063 52.1829 75.6581 527.566 -105.847 28.071 -121.837 -1090.7 ENERGY: 3364300 6383.2216 12147.3860 5052.3545 247.2042 -113175.7676 1133.4402 2.5361 0.0000 35172.7487 -53036.8763 308.1617 -88209.6250 -52852.7095 308.3912 -12248.6011 -275.4299 458087.0541 -11.4083 -13.1886 LDB: ============= START OF LOAD BALANCING ============== 78333.8 LDB: TIME 78333.8 LOAD: AVG 1.53447 MAX 1.57777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25304 LDB: TIME 78333.8 LOAD: AVG 1.53447 MAX 1.57777 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25304 LDB: ============== END OF LOAD BALANCING =============== 78333.8 SMD 3364400 -21.8282 -9.35811 -28.3477 0 -0 5.67531 PRESSURE: 3364400 -11703 203.72 27.8969 203.72 -11362.5 262.525 17.7445 250.556 -12839.3 GPRESSURE: 3364400 617.019 20.1417 -37.0503 176.028 703.196 79.0019 -21.223 128.72 -1140.76 PRESSAVG: 3364400 557.391 73.1242 158.505 73.1242 476.402 -23.998 155.214 -31.0802 -1140.98 GPRESSAVG: 3364400 560.868 62.7587 148.866 65.123 475.969 -17.729 154.09 -38.5754 -1134.14 ENERGY: 3364400 6426.8362 12060.2710 4992.5295 259.6597 -113273.7276 1290.8894 1.4461 0.0000 35291.3834 -52950.7123 309.2012 -88242.0957 -52764.9958 309.1071 -11968.2919 59.8196 456817.7906 -35.7289 -32.4340 SMD 3364500 -21.5503 -9.43235 -27.8962 0 0 -25.7643 PRESSURE: 3364500 -11494.4 362.482 187.789 362.482 -11373.2 -112.944 179.539 -128.946 -12787.6 GPRESSURE: 3364500 808.491 161.071 219.45 265.398 619.077 -172.602 21.7018 -103.875 -903.483 PRESSAVG: 3364500 653.998 151.162 38.5017 151.162 658.059 -34.8527 30.5299 -52.5811 -1275.52 GPRESSAVG: 3364500 658.112 152.874 45.5956 144.174 658.48 -31.0635 40.1143 -49.848 -1276.23 ENERGY: 3364500 6394.6461 12193.5562 5083.7803 268.3304 -113454.5205 1375.1592 1.8694 0.0000 35213.5769 -52923.6021 308.5195 -88137.1790 -52735.0635 308.9790 -11885.0820 174.6952 456463.1284 12.1778 13.4527 SMD 3364600 -21.5419 -9.24959 -27.6565 0 0 -42.4847 PRESSURE: 3364600 -10808 249.321 589.854 249.321 -11524.3 -375.619 585.918 -389.521 -13132.6 GPRESSURE: 3364600 1054.89 166.78 419.296 272.477 511.621 -162.722 297.958 -181.299 -1051.52 PRESSAVG: 3364600 623.694 76.2524 216.035 76.2524 550.719 -149.606 209.599 -163.42 -1166.46 GPRESSAVG: 3364600 624.118 73.271 213.981 91.0889 554.882 -146.532 199.158 -166.474 -1168.02 ENERGY: 3364600 6331.1545 12191.4513 5045.5981 239.6108 -113403.4976 1361.9844 2.4574 0.0000 35370.6841 -52860.5570 309.8959 -88231.2411 -52675.2312 309.1939 -11821.6359 171.6614 456639.4908 2.6495 3.6590 SMD 3364700 -21.8275 -9.16817 -28.0366 0 0 -16.1464 PRESSURE: 3364700 -10986.7 196.871 231.406 196.871 -11710.7 -184.898 210.215 -191.839 -13103.8 GPRESSURE: 3364700 794.485 45.108 382.106 19.9048 595.084 -103.763 255.394 -97.589 -904.757 PRESSAVG: 3364700 737.503 150.548 90.4013 150.548 374.698 31.8014 81.9617 22.4931 -1190.97 GPRESSAVG: 3364700 730.222 144.743 83.3082 149.301 379.45 32.1781 90.057 29.8836 -1181.6 ENERGY: 3364700 6398.0294 12200.2664 5057.0529 241.9671 -113412.2425 1295.1518 2.3446 0.0000 35233.9581 -52983.4722 308.6980 -88217.4303 -52798.6548 309.1322 -11933.6920 161.6039 456942.8670 -26.2566 -23.9754 SMD 3364800 -21.7694 -9.55522 -28.2962 0 -0 1.81977 PRESSURE: 3364800 -11684.5 -27.9071 222.827 -27.9071 -12204 -60.9345 199.623 -70.9513 -13652.7 GPRESSURE: 3364800 256.367 -6.53455 257.81 -119.301 195.751 6.22504 -16.4084 73.1233 -1440.22 PRESSAVG: 3364800 760.485 79.4483 100.796 79.4483 405.296 -80.9789 79.2652 -88.5528 -1092.81 GPRESSAVG: 3364800 765.523 95.9656 111.936 81.8224 398.774 -88.3719 82.1934 -84.4847 -1096.12 ENERGY: 3364800 6401.1362 12071.2159 5026.0187 249.7203 -113074.1171 1099.1648 1.8689 0.0000 35176.4390 -53048.5534 308.1941 -88224.9924 -52857.8981 309.1081 -12513.7582 -329.3665 458308.8478 24.3229 22.7258 SMD 3364900 -21.5443 -9.47063 -28.7547 0 -0 33.6059 PRESSURE: 3364900 -11250 145.955 247.98 145.955 -11647.8 -335.133 234.26 -329.327 -13396.5 GPRESSURE: 3364900 891.99 -22.0921 50.116 124.952 509.715 30.3169 155.396 -12.61 -1038.68 PRESSAVG: 3364900 715.03 -31.4102 179.06 -31.4102 399.058 48.3468 154.901 50.7691 -1140.05 GPRESSAVG: 3364900 714.979 -29.5185 183.021 -44.917 394.154 53.085 149.72 45.47 -1148.2 ENERGY: 3364900 6375.6352 12225.1086 4962.5706 228.6162 -113231.7717 1302.4375 0.8953 0.0000 35062.3665 -53074.1418 307.1946 -88136.5083 -52896.9067 308.7321 -12098.0946 121.0097 457713.3350 -8.6537 -13.0230 SMD 3365000 -21.4147 -9.65753 -28.6826 0 -0 28.5305 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3365000 -11457 199.225 348.143 199.225 -12008.9 -212.622 338.957 -204.183 -13061 GPRESSURE: 3365000 875.782 286.03 194.175 294.425 385.965 -117.854 242.752 -129.759 -829.939 PRESSAVG: 3365000 729.598 131.969 185.441 131.969 472.812 -13.6424 180.154 -9.87692 -1206.53 GPRESSAVG: 3365000 730.939 122.86 177.145 124.443 479.883 -18.3372 171.102 -15.7778 -1207.99 TIMING: 3365000 CPU: 78305.9, 0.0235748/step Wall: 78305.9, 0.0235748/step, 17.2555 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3365000 6516.3540 12305.1193 5087.8527 234.8651 -113632.8892 1599.9906 1.0792 0.0000 34878.6804 -53008.9478 305.5853 -87887.6282 -52831.7876 308.4252 -12175.6038 143.9359 456935.8074 -1.3740 0.9455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3365000 WRITING COORDINATES TO DCD FILE AT STEP 3365000 WRITING COORDINATES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART VELOCITIES SMD 3365100 -21.2734 -9.54211 -28.1269 0 0 -10.1483 PRESSURE: 3365100 -11101.7 307.08 -119.101 307.08 -11763.7 155.136 -134.443 155.685 -12913 GPRESSURE: 3365100 597.43 175.446 -170.519 334.326 360.55 -41.7169 -44.3761 -44.5567 -1269.24 PRESSAVG: 3365100 730.761 -0.263858 113.9 -0.263858 517.199 24.1313 97.9605 28.4837 -1220.51 GPRESSAVG: 3365100 725.253 -1.33886 114.32 23.6983 514.905 23.5456 107.145 28.6215 -1222.87 ENERGY: 3365100 6335.6098 12253.3679 5059.1462 259.9079 -113273.8433 1255.4104 1.3735 0.0000 34948.5121 -53160.5155 306.1971 -88109.0276 -52976.5794 308.2404 -11926.1188 -103.7542 456894.3435 9.1486 5.7629 SMD 3365200 -21.4226 -9.60974 -28.1683 0 0 -7.34607 PRESSURE: 3365200 -11566.9 94.6661 262.696 94.6661 -11813.5 26.2405 242.853 32.4733 -13095.8 GPRESSURE: 3365200 725.714 -14.7896 205.349 -35.206 379.771 72.9004 139.043 68.045 -1233.84 PRESSAVG: 3365200 736.778 34.8287 92.7747 34.8287 380.27 -12.614 77.216 -11.5676 -1155.66 GPRESSAVG: 3365200 740.954 37.7319 88.0158 29.7052 381.693 -8.60119 87.9536 -8.62835 -1154.7 ENERGY: 3365200 6362.8055 12098.5989 5060.2513 236.6709 -113292.8967 1337.0543 1.7998 0.0000 35051.8603 -53143.8555 307.1026 -88195.7158 -52963.4486 308.5319 -12158.7333 -42.7850 456655.7356 -12.8693 -10.6859 SMD 3365300 -21.3361 -9.37145 -28.1431 0 0 -9.16554 PRESSURE: 3365300 -11102.5 152.92 216.071 152.92 -11005.9 -106.774 196.442 -104.417 -13640.4 GPRESSURE: 3365300 780.198 -8.3893 150.723 23.5927 821.809 -21.3917 57.5734 108.72 -1601.81 PRESSAVG: 3365300 747.582 15.7103 145.904 15.7103 497.777 110.243 124.504 111.951 -1255.94 GPRESSAVG: 3365300 740.699 21.1277 152.633 4.26751 499.001 109.964 113.034 116.654 -1249.18 ENERGY: 3365300 6326.6560 12272.8185 5080.7667 262.3918 -113276.8661 1182.8209 1.8179 0.0000 35071.5167 -53078.0775 307.2748 -88149.5942 -52892.4555 308.4632 -11916.2693 0.0655 456117.6793 -3.5277 -3.1590 SMD 3365400 -21.526 -9.25815 -27.9613 0 0 -21.8654 PRESSURE: 3365400 -11454.3 101.236 -33.6528 101.236 -11157.9 47.8859 -57.338 54.9166 -12739.7 GPRESSURE: 3365400 742.362 119.464 -56.8458 -51.6731 801.41 -31.8095 -57.9818 8.12439 -876.153 PRESSAVG: 3365400 795.889 6.6551 182.304 6.6551 454.218 173.995 164.405 178.635 -1254.06 GPRESSAVG: 3365400 800.229 2.51327 178.001 13.4871 449.879 177.712 166.364 176.473 -1254.79 ENERGY: 3365400 6351.1510 12173.1877 5048.0035 272.5429 -113570.6891 1359.1754 1.3119 0.0000 35353.2614 -53012.0554 309.7433 -88365.3168 -52831.8184 308.3774 -11783.9731 222.5395 455437.8844 -1.3176 -1.5620 SMD 3365500 -21.42 -9.18048 -28.2376 0 0 -2.73686 PRESSURE: 3365500 -11294.6 -82.4702 -110.858 -82.4702 -11485.2 -24.819 -153.048 -15.9273 -13647.3 GPRESSURE: 3365500 770.175 7.04067 -102.78 -167.571 702.289 82.038 -109.347 15.6874 -1389.67 PRESSAVG: 3365500 724.972 11.0084 220.093 11.0084 448.616 67.782 184.611 74.1627 -1112.26 GPRESSAVG: 3365500 726.952 7.86919 224.211 17.4365 457.006 74.3324 192.071 68.1939 -1107.87 ENERGY: 3365500 6482.9458 12208.3719 5054.8926 250.5736 -113537.6842 1348.8830 2.5786 0.0000 35191.0793 -52998.3594 308.3224 -88189.4387 -52816.4080 309.5330 -12142.3756 27.5992 456750.0267 20.4423 25.3619 SMD 3365600 -21.3938 -8.87256 -28.5271 0 -0 17.3049 PRESSURE: 3365600 -11175.4 55.8735 -210.888 55.8735 -12035.4 -217.947 -254.511 -209.833 -13065.8 GPRESSURE: 3365600 829.479 -22.0826 134.141 25.1326 235.71 22.5551 -9.7604 -82.052 -972.717 PRESSAVG: 3365600 723.376 53.5472 140.338 53.5472 507.349 -18.7913 99.3016 -8.27023 -1190.32 GPRESSAVG: 3365600 726.8 51.1646 140.452 39.4625 503.204 -37.5745 93.824 3.52002 -1187.71 ENERGY: 3365600 6375.9294 12118.7167 5025.1777 232.8658 -113209.3161 1191.8058 2.6825 0.0000 35141.1324 -53121.0058 307.8847 -88262.1382 -52941.5605 308.9718 -12092.1937 30.8239 457223.6136 13.4684 14.0966 SMD 3365700 -21.6388 -9.04453 -28.4257 0 -0 10.1915 PRESSURE: 3365700 -11943.7 119.843 117.448 119.843 -12118.8 125.624 86.1289 131.398 -13672.9 GPRESSURE: 3365700 583.782 0.553293 209.47 32.7197 6.31455 178.262 99.8204 91.5204 -1284.26 PRESSAVG: 3365700 804.138 85.3415 186.158 85.3415 365.973 -15.113 146.058 -12.3204 -1120.18 GPRESSAVG: 3365700 803.527 81.6821 182.204 98.2208 366.623 -1.34272 135.883 -18.4054 -1116.08 ENERGY: 3365700 6405.9971 12346.6506 4960.3537 245.2975 -113439.2260 1117.4409 1.6333 0.0000 35217.1797 -53144.6732 308.5510 -88361.8529 -52966.1816 307.9688 -12578.4512 -231.3865 456763.0707 16.6444 18.0229 SMD 3365800 -21.6762 -9.16645 -27.9775 0 0 -21.0145 PRESSURE: 3365800 -11996 71.0446 224.713 71.0446 -12489.3 -202.233 201.541 -200.433 -13310.7 GPRESSURE: 3365800 630.807 -28.8406 300.862 129.993 143.478 -213.808 195.883 -40.3769 -1271.05 PRESSAVG: 3365800 795.366 46.3131 113.902 46.3131 394.757 20.4516 85.3346 22.9492 -1172.31 GPRESSAVG: 3365800 797.73 44.518 120.637 40.2128 394.499 11.5814 88.0809 25.5057 -1182.12 ENERGY: 3365800 6387.3692 12146.8960 5058.5256 237.7864 -113261.1671 1090.3401 1.1188 0.0000 35174.8553 -53164.2757 308.1802 -88339.1310 -52974.8438 308.5163 -12598.6674 -165.5896 456675.9442 5.9364 3.3688 SMD 3365900 -21.6042 -9.24738 -27.5352 0 0 -51.8183 PRESSURE: 3365900 -11294.7 560.247 -263.572 560.247 -11713.3 -515.016 -276.11 -528.583 -13426.9 GPRESSURE: 3365900 1075.55 216.951 -131.056 418.773 845.925 -169.081 -164.468 -328.281 -1292.09 PRESSAVG: 3365900 823.654 26.3146 98.2522 26.3146 383.968 -19.9908 81.4982 -25.1917 -1137.98 GPRESSAVG: 3365900 810.446 41.3308 93.6629 28.6531 385.031 -11.1358 83.4375 -27.905 -1136.9 ENERGY: 3365900 6337.4458 12206.9649 5090.5014 257.6165 -113647.6750 1445.0141 1.2621 0.0000 35129.2244 -53179.6458 307.7804 -88308.8702 -52996.1878 307.7306 -12144.9331 209.7945 456243.3977 23.2135 19.5249 SMD 3366000 -21.5775 -9.54724 -27.6588 0 0 -43.3019 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3366000 -11734.3 338.83 23.9857 338.83 -11718.9 -173.195 13.968 -189.64 -13057 GPRESSURE: 3366000 670.878 250.213 115.068 318.793 576.942 -22.1216 -96.2777 -133.745 -958.524 PRESSAVG: 3366000 871.458 135.466 29.4236 135.466 388.782 -19.2614 17.2721 -35.0666 -1157 GPRESSAVG: 3366000 874.412 128.68 27.0156 137.139 383.836 -20.6397 17.5248 -34.1055 -1162.19 TIMING: 3366000 CPU: 78329.3, 0.0233653/step Wall: 78329.3, 0.0233653/step, 17.0956 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3366000 6329.6231 12324.3127 5009.0461 238.9986 -113283.4730 953.7184 1.7449 0.0000 35176.2470 -53249.7821 308.1924 -88426.0291 -53063.7939 308.3008 -12170.0773 96.4319 456153.1429 34.4118 32.0197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3366000 WRITING COORDINATES TO DCD FILE AT STEP 3366000 WRITING COORDINATES TO RESTART FILE AT STEP 3366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3366000 FINISHED WRITING RESTART VELOCITIES SMD 3366100 -21.3924 -9.12417 -27.7304 0 0 -38.3913 PRESSURE: 3366100 -10981 131.339 257.786 131.339 -11576.2 -217.907 245.372 -228.614 -13150.9 GPRESSURE: 3366100 984.21 147.567 143.758 57.1459 878.212 -57.9138 108.192 37.6186 -797.944 PRESSAVG: 3366100 760.685 172.468 73.1558 172.468 317.758 -21.6675 61.7457 -37.2513 -1138.41 GPRESSAVG: 3366100 763.558 177.955 66.9731 180.793 318.641 -19.2229 65.4265 -40.788 -1141.89 ENERGY: 3366100 6351.2049 12146.4874 5044.0097 256.9989 -113503.4382 1369.5296 2.1819 0.0000 34946.6771 -53386.3488 306.1811 -88333.0259 -53202.9087 307.6125 -11902.6920 354.8262 455662.6317 -19.9906 -19.8960 SMD 3366200 -21.6379 -9.0896 -27.9659 0 0 -22.0997 PRESSURE: 3366200 -11770.6 79.0474 191.315 79.0474 -11453.3 147.444 192.4 141.113 -13271.1 GPRESSURE: 3366200 327.938 180.657 291.156 86.9663 418.376 272.25 273.353 42.4548 -1453.45 PRESSAVG: 3366200 696.049 98.7788 94.7443 98.7788 451.245 47.6546 85.1505 37.2859 -1182.34 GPRESSAVG: 3366200 688.941 96.0712 110.475 86.1076 449.713 32.8728 84.683 45.5556 -1178.8 ENERGY: 3366200 6344.5018 12230.8278 5020.1177 274.6013 -113033.1247 921.0674 2.4314 0.0000 34919.6912 -53319.8860 305.9446 -88239.5772 -53124.3394 306.8450 -12165.0021 -235.7124 457517.7912 -11.6811 -13.3817 SMD 3366300 -21.6344 -9.2153 -28.5754 0 -0 20.177 PRESSURE: 3366300 -11332.7 335.94 391.041 335.94 -11524.1 195.118 370.469 196.772 -13473.5 GPRESSURE: 3366300 734.192 304.483 369.427 126.671 564.365 147.315 421.991 243.968 -1341.1 PRESSAVG: 3366300 713.58 96.6115 155.937 96.6115 430.316 -31.6456 143.795 -33.3407 -1159.28 GPRESSAVG: 3366300 718.744 98.3501 153.32 91.219 439.988 -22.6875 145.836 -36.4422 -1155.99 ENERGY: 3366300 6395.0153 12250.8628 4937.4705 238.2338 -113481.9491 1246.0634 3.6782 0.0000 35188.1103 -53222.5149 308.2963 -88410.6251 -53040.9833 307.2500 -12110.0946 -14.1796 455642.2453 -5.1290 0.9135 SMD 3366400 -21.3896 -9.35944 -28.6724 0 -0 26.8496 PRESSURE: 3366400 -11286.9 241.365 184.476 241.365 -12350.2 -120.967 168.579 -128.655 -13288.9 GPRESSURE: 3366400 959.572 273.381 63.1466 68.0497 54.0861 -242.061 192.06 -130.387 -1174.14 PRESSAVG: 3366400 705.341 108.61 228.597 108.61 460.208 110.265 211.558 109.117 -1131.8 GPRESSAVG: 3366400 713.218 106.298 222.069 110.132 459.21 110.788 207.979 107.7 -1128.63 ENERGY: 3366400 6353.9936 12303.8661 5009.9069 250.1815 -113310.7615 1090.6498 2.6312 0.0000 35102.1599 -53197.3725 307.5433 -88299.5325 -53010.2644 307.6678 -12308.6334 -53.4955 455309.8686 11.2504 14.5984 SMD 3366500 -21.4446 -9.40811 -27.9576 0 0 -22.8877 PRESSURE: 3366500 -11161.9 170.413 384.473 170.413 -12418.9 4.22082 366.464 -12.3442 -12400.7 GPRESSURE: 3366500 861.864 152.006 428.278 97.9678 238.648 -45.2296 416.932 33.9174 -470.509 PRESSAVG: 3366500 892.552 112.296 143.212 112.296 351.467 -48.0491 126.679 -60.2118 -1269.54 GPRESSAVG: 3366500 889.778 113.158 144.621 116.177 347.549 -46.4724 131.91 -68.6695 -1282.79 ENERGY: 3366500 6285.1079 12195.2004 5123.6344 239.8029 -113554.1615 1266.0151 2.2129 0.0000 35281.1851 -53161.0028 309.1118 -88442.1879 -52980.8723 307.7923 -11993.8435 210.0009 454767.9398 -8.5060 -15.1556 SMD 3366600 -21.6481 -9.50475 -27.6308 0 0 -45.6632 PRESSURE: 3366600 -11603.7 37.3717 113.94 37.3717 -12316.7 106.742 103.391 98.7557 -13541.4 GPRESSURE: 3366600 640.25 162.212 125.297 168.447 103.543 28.885 71.3938 70.7725 -1539.64 PRESSAVG: 3366600 807.5 -12.1396 109.298 -12.1396 450.368 -12.9111 94.4661 -24.8225 -1189.39 GPRESSAVG: 3366600 804.513 -17.7523 112.305 -11.9658 449.012 -17.3983 85.2169 -9.94153 -1178.91 ENERGY: 3366600 6287.0150 12306.2887 5068.4812 237.9363 -113434.2611 1282.7237 2.0141 0.0000 35013.3284 -53236.4736 306.7650 -88249.8021 -53045.7052 308.1367 -12487.2657 -265.2816 455536.2055 22.8274 24.8717 SMD 3366700 -21.8004 -9.30202 -27.4977 0 0 -54.9757 PRESSURE: 3366700 -11254.3 161.815 324.064 161.815 -12300 473.28 307.903 464.103 -13335.8 GPRESSURE: 3366700 931.482 109.349 186.862 115.844 -59.7866 7.31319 191.979 69.2462 -1176.82 PRESSAVG: 3366700 816.13 58.4129 174.355 58.4129 439.841 54.9846 160.62 49.1483 -1166.38 GPRESSAVG: 3366700 816.831 65.8167 160.516 56.0352 444.208 52.9429 159.758 34.0398 -1172.21 ENERGY: 3366700 6351.9869 12157.1061 5075.2668 263.9817 -113507.0527 1207.6392 2.5225 0.0000 35172.6997 -53275.8497 308.1613 -88448.5494 -53082.5386 308.3858 -12296.7180 -101.7074 455341.1977 29.8637 29.6098 SMD 3366800 -21.6331 -9.37601 -27.3777 0 0 -63.388 PRESSURE: 3366800 -11308.4 -114.945 151.718 -114.945 -11650.5 505.765 130.514 499.598 -12811.9 GPRESSURE: 3366800 947.903 -114.045 263.123 -158.095 644.446 109.167 181.253 269.051 -700.257 PRESSAVG: 3366800 873.017 126.356 146.301 126.356 434.307 125.997 124.693 118.805 -1261.16 GPRESSAVG: 3366800 872.235 123.097 160.558 121.605 422.585 122.109 126.461 125.533 -1258.57 ENERGY: 3366800 6417.4678 12217.7450 5058.8544 270.4573 -113635.2954 1314.3127 2.6483 0.0000 35106.3022 -53247.5078 307.5796 -88353.8100 -53060.8187 308.5705 -11923.5859 297.3641 454782.9886 15.3865 12.0822 SMD 3366900 -21.7346 -8.9139 -27.4503 0 0 -58.4101 PRESSURE: 3366900 -11898.2 305.997 19.2869 305.997 -12134 238.271 2.60562 238.397 -13556.5 GPRESSURE: 3366900 464.992 265.317 -25.1292 373.81 180.092 70.5713 -42.7348 8.13235 -1371.89 PRESSAVG: 3366900 769.331 14.3808 174.228 14.3808 492.14 79.9191 153.479 74.6678 -1259.9 GPRESSAVG: 3366900 775.173 9.7181 166.254 23.4786 496.525 91.3618 155.64 66.8538 -1256.06 ENERGY: 3366900 6419.6283 12171.1332 5042.5734 271.4100 -113390.2262 1047.7006 2.4895 0.0000 35282.6459 -53152.6453 309.1246 -88435.2912 -52971.4957 308.5715 -12529.5571 -242.2687 455374.9961 0.5237 5.2135 SMD 3367000 -21.7428 -8.68629 -27.3624 0 0 -64.5906 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3367000 -11085.1 527.697 335.803 527.697 -11530.6 195.92 333.303 192.743 -12658.2 GPRESSURE: 3367000 1001.6 457.16 498.215 361.799 477.656 1.09402 474.214 257.159 -719.502 PRESSAVG: 3367000 700.019 115.55 262.902 115.55 527.094 66.1512 256.848 64.8454 -1177.11 GPRESSAVG: 3367000 693.901 118.579 257.797 111.513 526.26 58.9609 255.183 79.3755 -1178.19 TIMING: 3367000 CPU: 78352.7, 0.0234176/step Wall: 78352.7, 0.0234176/step, 17.1274 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3367000 6373.1850 12280.2345 5035.4660 241.7224 -113508.4889 1231.0974 4.0389 0.0000 35311.7918 -53030.9530 309.3800 -88342.7448 -52845.3048 309.4814 -11757.9517 253.2503 455551.9894 16.6685 13.9893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3367000 WRITING COORDINATES TO DCD FILE AT STEP 3367000 WRITING COORDINATES TO RESTART FILE AT STEP 3367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3367000 FINISHED WRITING RESTART VELOCITIES SMD 3367100 -21.656 -9.33439 -27.4124 0 0 -61.1829 PRESSURE: 3367100 -12132.8 -313.71 86.7381 -313.71 -11523.3 -0.404972 95.0106 4.29477 -13467.5 GPRESSURE: 3367100 383.225 34.4729 223.672 -49.5989 449.214 146.169 75.2743 -28.961 -1417.21 PRESSAVG: 3367100 634.581 89.1048 221.739 89.1048 499.685 72.5267 220.55 74.6706 -1162.62 GPRESSAVG: 3367100 641.234 103.55 233.089 83.8947 499.756 81.7911 225.813 70.3004 -1159.65 ENERGY: 3367100 6453.9837 12132.7706 5014.2907 255.3184 -113194.9395 1134.8890 3.0217 0.0000 35076.5668 -53124.0986 307.3191 -88200.6654 -52942.2641 308.2206 -12374.5286 -194.9225 455669.7436 -9.4529 -6.2205 SMD 3367200 -21.7007 -9.61282 -27.3569 0 0 -65.1055 PRESSURE: 3367200 -11266.5 256.645 312.081 256.645 -11374.6 -200.644 318.697 -205.866 -12815.3 GPRESSURE: 3367200 1111.23 207.464 242.025 230.713 569.933 -115.607 209.375 -189.266 -781.11 PRESSAVG: 3367200 620.556 73.9008 112.262 73.9008 538.691 42.3416 120.154 39.1122 -1243.53 GPRESSAVG: 3367200 622.519 62.7209 111.73 88.391 537.981 44.4557 126.845 29.7637 -1246.31 ENERGY: 3367200 6335.3154 12097.7799 5098.5841 248.4843 -113390.9747 1304.3636 2.5199 0.0000 35280.7756 -53023.1520 309.1082 -88303.9275 -52829.8334 308.9900 -11818.8053 300.0166 455319.1818 -28.0930 -28.6047 SMD 3367300 -22.0766 -9.17104 -27.4802 0 0 -56.6089 PRESSURE: 3367300 -12007.4 -8.37893 188.64 -8.37893 -10993.2 121.776 194.226 112.301 -13260.7 GPRESSURE: 3367300 433.506 26.4125 243.931 -171.039 626.153 207.662 309.877 39.7182 -1493.49 PRESSAVG: 3367300 738.839 17.4013 184.171 17.4013 494.842 -47.9011 188.791 -56.1731 -1106.87 GPRESSAVG: 3367300 727.946 20.6426 182.405 1.72439 493 -57.5108 173.89 -48.9872 -1109.69 ENERGY: 3367300 6343.6091 12245.5517 5069.4269 237.4300 -113067.3593 935.4939 2.0950 0.0000 35186.2731 -53047.4795 308.2802 -88233.7527 -52858.0981 308.9791 -12087.0986 -144.6098 456998.0040 42.2715 37.0859 SMD 3367400 -22.1058 -9.21268 -27.6587 0 0 -44.2769 PRESSURE: 3367400 -12067.7 161.694 106.943 161.694 -11831.6 29.0368 105.98 19.0693 -13537.1 GPRESSURE: 3367400 598.731 241.446 52.7786 157.69 69.3292 187.269 81.0297 13.9112 -1560.04 PRESSAVG: 3367400 671.61 61.0755 172.694 61.0755 554.212 -29.7136 173.391 -40.059 -1198.51 GPRESSAVG: 3367400 672.763 56.1377 176.507 66.8392 560.128 -25.6759 181.549 -43.2678 -1191.69 ENERGY: 3367400 6350.8043 12184.4570 5001.2029 269.1218 -113271.0509 1227.6927 1.9771 0.0000 35184.6246 -53051.1704 308.2658 -88235.7950 -52861.2940 309.0020 -12478.7783 -297.3282 457362.7296 9.1047 13.7350 SMD 3367500 -21.9561 -8.84491 -27.4918 0 0 -55.9416 PRESSURE: 3367500 -11502.4 206.242 286.917 206.242 -11718.9 73.3034 274.719 70.8215 -12966.6 GPRESSURE: 3367500 890.122 87.9075 200.427 172.39 416.818 122.001 388.655 -14.3498 -1124.24 PRESSAVG: 3367500 669.725 -7.00761 227.461 -7.00761 516.667 -7.54461 222.95 -14.3906 -1198.33 GPRESSAVG: 3367500 671.696 -6.22724 229.043 -7.81301 520.898 -5.07236 223.093 -13.7434 -1202.01 ENERGY: 3367500 6518.8305 12212.0711 4998.9474 246.8751 -113279.9516 1272.2508 3.0386 0.0000 34994.0764 -53033.8617 306.5963 -88027.9381 -52858.5986 308.4798 -12062.6310 60.9000 457314.3798 -3.9793 -3.1373 SMD 3367600 -21.7503 -8.86343 -27.5265 0 0 -53.6001 PRESSURE: 3367600 -11457.1 257.965 127.992 257.965 -11984.8 374.279 113.457 360.201 -12811.9 GPRESSURE: 3367600 825.383 219.684 230.359 31.0575 360.276 376.597 5.014 221.367 -672.229 PRESSAVG: 3367600 652.203 69.073 229.702 69.073 493.435 8.90563 214.523 3.21708 -1147.36 GPRESSAVG: 3367600 653.707 71.9552 230.264 79.4983 488.28 2.52286 213.871 -4.21207 -1151.91 ENERGY: 3367600 6313.2343 12251.8562 5042.1829 253.3531 -113817.7838 1652.2662 2.4574 0.0000 35318.1753 -52984.2584 309.4359 -88302.4337 -52793.4646 309.0715 -12084.6057 171.1433 456443.7165 -0.5731 -3.3089 SMD 3367700 -21.7091 -9.26875 -27.6394 0 0 -45.8306 PRESSURE: 3367700 -11381.7 297.551 49.8108 297.551 -11789.3 -148.967 39.6571 -157.266 -12884.8 GPRESSURE: 3367700 763.398 136.666 160.695 108.423 478.065 -165.715 61.5288 8.59905 -670.079 PRESSAVG: 3367700 618.332 35.2917 168.814 35.2917 460.779 113.977 155.009 102.902 -1152.9 GPRESSAVG: 3367700 614.014 29.8093 170.641 32.0353 460.22 105.508 154.182 111.293 -1144.47 ENERGY: 3367700 6271.5680 12181.2070 5083.6002 245.8948 -113207.5462 1298.5026 0.8966 0.0000 35134.7125 -52991.1643 307.8285 -88125.8769 -52799.1133 309.3498 -12018.6058 190.4616 456500.5696 -24.5953 -23.4101 SMD 3367800 -21.3478 -8.52862 -27.6919 0 0 -42.2504 PRESSURE: 3367800 -11686.4 53.7972 385.023 53.7972 -11570.5 -253.83 381.072 -258.539 -13136.8 GPRESSURE: 3367800 525.871 92.1132 374.925 -177.227 545.699 -58.5421 371.963 -24.9143 -1168.87 PRESSAVG: 3367800 740.97 134 242.1 134 441.131 -67.3852 233.919 -73.458 -1047.75 GPRESSAVG: 3367800 746.257 138.228 229.409 131.103 443.1 -53.0824 235.576 -72.4459 -1050.59 ENERGY: 3367800 6410.8069 12145.6339 5086.0304 247.1618 -113231.4087 1224.6475 0.2574 0.0000 35170.3949 -52946.4760 308.1411 -88116.8709 -52764.1976 309.2902 -12131.1901 -32.4344 455593.8871 44.7852 46.2544 SMD 3367900 -21.3437 -8.87867 -27.8954 0 0 -28.178 PRESSURE: 3367900 -11761.7 84.6998 18.5448 84.6998 -11978.4 170.044 22.3239 168.752 -13564.6 GPRESSURE: 3367900 523.771 111.183 10.2236 106.154 327.722 6.98142 142.357 61.7812 -1688.12 PRESSAVG: 3367900 665.382 167.144 190.883 167.144 472.31 72.5516 186.378 70.0089 -1202.84 GPRESSAVG: 3367900 659.722 164.545 196.395 168.706 470.422 66.6674 183.755 70.868 -1201.25 ENERGY: 3367900 6450.0797 12229.6246 5011.5083 232.3066 -113031.5761 1057.9372 0.5701 0.0000 35113.9035 -52935.6462 307.6462 -88049.5497 -52753.7176 309.4970 -12434.9167 -278.8770 456996.3188 -21.7163 -23.7033 SMD 3368000 -21.5655 -8.76682 -27.7304 0 0 -39.7154 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3368000 -11489.2 -35.8405 197.746 -35.8405 -11971.7 70.9844 201.526 67.3827 -13418.8 GPRESSURE: 3368000 617.912 118.169 28.7678 17.9415 179.3 214.149 293.042 171.068 -1301.66 PRESSAVG: 3368000 716.481 152.365 214.285 152.365 412.216 -39.2315 215.633 -39.8219 -1127.36 GPRESSAVG: 3368000 717.545 154.402 210.695 155.353 412.634 -36.7169 223.01 -50.5539 -1126.86 TIMING: 3368000 CPU: 78376.1, 0.0234085/step Wall: 78376.1, 0.0234085/step, 17.1142 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3368000 6327.4575 12257.7064 4979.1274 237.1940 -113358.6722 1412.0488 0.2403 0.0000 35180.4026 -52964.4952 308.2288 -88144.8978 -52779.7546 308.8730 -12293.2288 -168.1511 456804.2308 0.4442 1.1055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3368000 WRITING COORDINATES TO DCD FILE AT STEP 3368000 WRITING COORDINATES TO RESTART FILE AT STEP 3368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3368000 FINISHED WRITING RESTART VELOCITIES SMD 3368100 -21.4854 -8.31959 -27.4346 0 0 -60.3352 PRESSURE: 3368100 -11364 57.9137 154.512 57.9137 -11355.8 60.6733 156.313 60.7893 -13575.9 GPRESSURE: 3368100 861.261 134.305 193.778 88.1253 478.523 -13.4277 29.6839 40.9983 -1184.69 PRESSAVG: 3368100 713.014 198.89 189.819 198.89 522.142 77.881 194.691 72.9894 -1281.92 GPRESSAVG: 3368100 706.987 185.295 198.149 202.636 524.472 78.5101 194.192 77.614 -1275.68 ENERGY: 3368100 6427.4193 12307.5129 5020.1105 249.9692 -113529.0494 1371.4150 0.4832 0.0000 35177.2862 -52974.8532 308.2015 -88152.1394 -52786.9570 309.5815 -12098.5717 51.6975 456639.7648 -15.5889 -14.7391 SMD 3368200 -21.507 -8.45498 -27.1485 0 0 -80.2853 PRESSURE: 3368200 -11407.5 -322.106 153.429 -322.106 -12117 135.265 156.48 132.233 -13804.9 GPRESSURE: 3368200 939.908 62.7117 126.386 -133.412 240.094 -13.1342 129.998 5.01812 -1408.93 PRESSAVG: 3368200 736.76 69.2524 198.566 69.2524 412.831 -27.476 202.706 -28.4298 -1146.28 GPRESSAVG: 3368200 744.031 85.9329 194.929 65.9109 415.459 -32.1998 189.141 -16.0917 -1150.89 ENERGY: 3368200 6466.7915 12104.4420 4986.6887 242.3002 -113386.8720 1217.4085 1.3854 0.0000 35375.7237 -52992.1320 309.9401 -88367.8558 -52804.0931 309.3590 -12443.1355 -76.3110 457024.2212 1.1027 2.8657 LDB: ============= START OF LOAD BALANCING ============== 78425.2 LDB: ============== END OF LOAD BALANCING =============== 78425.2 SMD 3368300 -21.4535 -8.18839 -27.4433 0 0 -59.8704 PRESSURE: 3368300 -11778.8 -268.003 -32.7532 -268.003 -11812.2 175.098 -37.0692 165.303 -12857.5 GPRESSURE: 3368300 422.68 -41.0621 95.8513 16.6324 551.151 76.1308 17.2024 41.2672 -777.684 PRESSAVG: 3368300 624.315 -12.3921 119.994 -12.3921 378.323 105.728 119.919 99.1833 -987.471 GPRESSAVG: 3368300 628.011 -9.03428 123.341 -22.5991 366.097 115.139 128.232 94.1639 -992.508 ENERGY: 3368300 6377.7944 12179.6647 4997.3346 264.0560 -113362.3541 1255.9645 2.1702 0.0000 35245.9553 -53039.4144 308.8031 -88285.3698 -52860.1247 308.4869 -12149.5105 65.3821 456625.3865 5.0554 0.5334 LDB: ============= START OF LOAD BALANCING ============== 78427.5 LDB: TIME 78427.5 LOAD: AVG 1.54369 MAX 1.613 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26139 LDB: TIME 78427.5 LOAD: AVG 1.54369 MAX 1.613 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26139 LDB: ============== END OF LOAD BALANCING =============== 78427.5 SMD 3368400 -21.3517 -8.07876 -27.9622 0 0 -23.8875 PRESSURE: 3368400 -11882.5 -231.014 421.075 -231.014 -11748.6 -165.965 414.816 -173.186 -13248.9 GPRESSURE: 3368400 468.004 -90.4804 354.182 13.5456 570.746 -108.814 141.908 -149.343 -1027.5 PRESSAVG: 3368400 590.355 76.5191 121.192 76.5191 526.032 34.4981 114.178 26.6308 -1015.53 GPRESSAVG: 3368400 582.932 62.0959 121.494 88.6761 535.007 36.6937 110.316 29.0378 -1015.03 ENERGY: 3368400 6455.9843 12308.7618 5052.9315 264.6289 -113793.2206 1543.4495 1.5067 0.0000 35109.5802 -53056.3776 307.6083 -88165.9579 -52878.0412 308.9294 -12293.3520 3.7514 456815.6836 33.6174 34.3040 SMD 3368500 -21.0916 -8.27749 -27.7746 0 0 -36.9901 PRESSURE: 3368500 -11805.6 121.596 81.8959 121.596 -11959.4 -191.714 82.4319 -194.017 -12725.9 GPRESSURE: 3368500 536.877 197.398 113.636 -2.33484 437.796 20.7918 134.956 15.3067 -802.526 PRESSAVG: 3368500 547.662 54.6368 64.2418 54.6368 489.952 -15.3804 61.7779 -18.6501 -1089.23 GPRESSAVG: 3368500 553.6 55.3298 66.6852 47.6818 487.575 -28.2432 65.4758 -15.2346 -1095.79 ENERGY: 3368500 6387.2338 12237.9093 5044.0423 243.2523 -113223.5562 1216.8997 1.8972 0.0000 34981.3195 -53111.0022 306.4846 -88092.3216 -52931.3280 308.6206 -12163.6083 57.3826 456119.3684 -17.2063 -18.2055 SMD 3368600 -21.1267 -8.0918 -27.9285 0 0 -26.3676 PRESSURE: 3368600 -11559.3 -2.4938 59.8788 -2.4938 -11226.8 -20.4058 56.8554 -26.7599 -13111.4 GPRESSURE: 3368600 585 -53.3506 51.9642 11.8964 501.109 60.9628 52.8096 -127.407 -1275.08 PRESSAVG: 3368600 588.782 40.095 76.2526 40.095 541.367 54.6248 74.3442 51.8809 -1131.02 GPRESSAVG: 3368600 582.925 40.0499 77.6967 39.8998 540.82 52.2825 66.0972 53.3815 -1128.15 ENERGY: 3368600 6369.3729 12138.9381 4999.8830 251.5117 -113304.3337 1098.4668 1.0931 0.0000 35297.6258 -53147.4422 309.2558 -88445.0680 -52955.1609 308.2731 -11965.8403 -62.9888 456063.2767 -0.2897 -1.4683 SMD 3368700 -21.1182 -8.3081 -27.7895 0 0 -36.091 PRESSURE: 3368700 -11492.3 366.237 326.822 366.237 -11357.9 -383.044 320.899 -382.504 -13119.1 GPRESSURE: 3368700 838.221 85.9079 148.393 421.844 742.585 -274.241 127.86 -174.678 -889.811 PRESSAVG: 3368700 647.287 19.9108 143.765 19.9108 462.751 54.7839 140.16 50.5871 -1109.98 GPRESSAVG: 3368700 649.624 26.3857 134.193 18.2364 465.207 58.3168 148.132 51.7402 -1102.25 ENERGY: 3368700 6314.7967 12307.4919 5050.0189 253.2211 -113397.5144 1203.5954 1.7402 0.0000 35306.6363 -52960.0139 309.3348 -88266.6502 -52777.6011 309.1708 -11989.7537 230.3314 456021.6930 0.0180 4.1926 SMD 3368800 -20.9232 -7.97724 -28.4489 0 -0 9.65098 PRESSURE: 3368800 -12439.8 382.234 205.485 382.234 -12066 -111.981 223.225 -117.418 -13687.5 GPRESSURE: 3368800 -146.464 121.47 52.3912 91.1542 45.5403 7.69598 27.3928 23.5341 -1520.66 PRESSAVG: 3368800 540.487 90.2988 164.242 90.2988 518.687 -70.6637 170.365 -73.149 -1049.85 GPRESSAVG: 3368800 552.514 76.4437 170.262 89.6762 515.681 -61.7252 173.923 -80.3241 -1056.43 ENERGY: 3368800 6463.2681 12253.5376 5043.3933 280.0769 -113273.1343 994.9319 1.7026 0.0000 35314.2053 -52922.0184 309.4011 -88236.2237 -52729.8081 309.3361 -12731.1121 -540.5265 457937.4948 3.1076 3.9206 SMD 3368900 -21.109 -7.95185 -28.1574 0 0 -10.6739 PRESSURE: 3368900 -11273 522.005 187.696 522.005 -11199 -12.8608 206.547 -13.7234 -13165.5 GPRESSURE: 3368900 993.425 44.0883 156.553 112.501 804.895 73.5385 139.954 7.91468 -1139.52 PRESSAVG: 3368900 687.933 42.2533 105.396 42.2533 550.295 -90.1784 123.598 -92.6271 -1225.34 GPRESSAVG: 3368900 678.002 43.962 103.682 35.127 552.626 -86.9417 117.625 -90.5301 -1226.4 ENERGY: 3368900 6347.6897 12360.3697 5024.6613 273.7405 -113633.0074 1539.1456 0.8417 0.0000 35216.8434 -52869.7154 308.5481 -88086.5589 -52681.2462 309.2479 -11879.1874 219.5992 457700.9475 4.2962 1.4108 SMD 3369000 -21.204 -8.32589 -28.1232 0 0 -13.1175 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3369000 -11638.6 -182.108 127.17 -182.108 -11408.3 481.469 144.835 479.922 -13393.3 GPRESSURE: 3369000 812.132 -124.058 152.15 -100.172 584.901 244.128 238.258 300.668 -1201.48 PRESSAVG: 3369000 635.288 21.3091 113.735 21.3091 389.481 126.612 135.012 123.913 -1098.81 GPRESSAVG: 3369000 639.765 34.9677 104.212 31.6596 384.889 103.893 146.606 118.547 -1102.34 TIMING: 3369000 CPU: 78399.4, 0.0233013/step Wall: 78399.4, 0.0233013/step, 17.0294 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3369000 6535.7955 12234.1046 5016.6949 237.7842 -113405.5385 1210.1870 2.1170 0.0000 35261.7953 -52907.0601 308.9419 -88168.8554 -52721.0939 309.7320 -12146.7476 65.1860 457964.7140 -24.6804 -25.8964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3369000 WRITING COORDINATES TO DCD FILE AT STEP 3369000 WRITING COORDINATES TO RESTART FILE AT STEP 3369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3369000 FINISHED WRITING RESTART VELOCITIES SMD 3369100 -21.0721 -8.66171 -28.1584 0 0 -10.744 PRESSURE: 3369100 -11959.4 449.188 36.742 449.188 -11719.7 41.0313 51.61 37.3537 -12784.6 GPRESSURE: 3369100 711.052 163.513 -1.46783 280.948 351.484 -59.8532 46.7478 14.684 -945.465 PRESSAVG: 3369100 650.65 46.5314 116.799 46.5314 462.278 43.451 134.519 42.2435 -1079.24 GPRESSAVG: 3369100 646.678 42.8031 129.166 48.2451 469.68 47.4601 117.918 35.6651 -1069.25 ENERGY: 3369100 6423.1403 12442.9688 5013.9484 251.6936 -113571.8364 1315.6275 1.6372 0.0000 35273.6940 -52849.1265 309.0462 -88122.8205 -52663.3983 309.5127 -12154.5783 39.0236 457542.9700 11.2300 15.7023 SMD 3369200 -21.1774 -8.20536 -27.9739 0 0 -23.633 PRESSURE: 3369200 -11749.7 -51.4794 1.76356 -51.4794 -11764.7 366.459 17.3894 363.72 -12930.7 GPRESSURE: 3369200 512.091 -217.043 16.3763 -135.624 411.023 74.4731 150.953 228.293 -973.969 PRESSAVG: 3369200 720.719 10.063 118.543 10.063 409.83 -40.9992 130.086 -44.8408 -1138.61 GPRESSAVG: 3369200 717.285 8.75585 121.547 7.37301 402.052 -29.8643 128.803 -38.6683 -1137.82 ENERGY: 3369200 6505.8169 12102.7852 5058.8265 250.8808 -113466.0598 1496.5954 1.4386 0.0000 35190.3678 -52859.3486 308.3161 -88049.7164 -52677.8831 309.0675 -12148.3567 -16.9518 457470.7323 -2.6869 -6.1610 SMD 3369300 -21.4673 -8.19583 -27.708 0 0 -42.1736 PRESSURE: 3369300 -11084.4 -26.0746 280.419 -26.0746 -11647.3 -104.095 305.691 -108.948 -12627.5 GPRESSURE: 3369300 865.516 47.9521 204.616 -72.5746 642.302 -98.0171 257.783 -209.201 -532.374 PRESSAVG: 3369300 641.273 44.6656 91.2658 44.6656 398.072 -48.7563 111.675 -51.6462 -1043.27 GPRESSAVG: 3369300 632.978 36.9358 85.557 48.0151 408.61 -55.8982 123.603 -47.1249 -1056.22 ENERGY: 3369300 6387.7562 12321.0033 5036.4321 238.9214 -113463.2022 1430.7926 2.0200 0.0000 35144.3937 -52901.8830 307.9133 -88046.2767 -52719.0395 309.5638 -11786.3979 325.1479 458564.0015 -1.3085 -4.8765 SMD 3369400 -21.5152 -8.05858 -27.2188 0 0 -76.2308 PRESSURE: 3369400 -11412 -73.3501 -108.299 -73.3501 -11146.3 -329.144 -69.4723 -337.815 -12715.4 GPRESSURE: 3369400 685.948 55.9409 -77.5164 -54.7082 911.079 -164.201 60.7524 -187.661 -853.103 PRESSAVG: 3369400 566.556 38.827 249.664 38.827 527.645 -25.6253 282.583 -34.3655 -1095.61 GPRESSAVG: 3369400 576.419 48.8769 243.862 39.1587 517.398 -15.6504 280.317 -39.5398 -1082.38 ENERGY: 3369400 6389.7626 12291.4722 5037.4597 223.4590 -113487.1311 1437.2225 4.4867 0.0000 35171.2487 -52932.0198 308.1486 -88103.2684 -52746.1529 309.2519 -11757.8938 247.9749 457217.7768 -0.4682 3.8116 SMD 3369500 -21.2851 -7.34402 -27.6423 0 0 -46.8746 PRESSURE: 3369500 -11759.5 -24.9646 272.551 -24.9646 -12031 392.095 312.171 380.62 -12803.2 GPRESSURE: 3369500 306.21 -155.438 139.858 75.9551 207.995 341.987 184.116 253.112 -1175.79 PRESSAVG: 3369500 682.705 -58.3672 145.678 -58.3672 355.568 83.1928 188.053 73.8582 -1015.39 GPRESSAVG: 3369500 689.167 -60.7831 164.801 -53.965 357.151 72.5004 176.728 74.5022 -1019.76 ENERGY: 3369500 6394.1508 12223.1252 5062.6243 234.0636 -113670.9991 1445.1183 4.8557 0.0000 35403.2795 -52903.7817 310.1815 -88307.0611 -52716.6504 309.2449 -12197.8942 -220.5288 457248.4711 7.6279 8.8520 SMD 3369600 -21.1983 -7.61065 -27.6267 0 0 -48.0327 PRESSURE: 3369600 -11437.1 -447.979 -22.2743 -447.979 -11761.9 22.8218 7.33016 8.86587 -12941 GPRESSURE: 3369600 1013.72 -171.542 149.515 -366.399 622.352 56.7766 264.714 119.115 -861.042 PRESSAVG: 3369600 595.646 -32.9651 186.506 -32.9651 544.236 -12.1991 222.208 -25.0874 -1122.22 GPRESSAVG: 3369600 592.374 -32.1538 177.869 -44.2674 553.057 -7.96688 228.875 -15.8718 -1127.84 ENERGY: 3369600 6403.0346 12259.5197 5108.6313 254.1068 -113352.3880 1170.8135 3.7009 0.0000 35306.0545 -52846.5266 309.3297 -88152.5812 -52663.0169 309.6659 -12046.6792 258.3441 457285.6691 5.8858 5.8623 SMD 3369700 -21.1713 -7.83791 -27.8008 0 0 -36.0011 PRESSURE: 3369700 -11830.1 -37.4066 -127.462 -37.4066 -12501.4 -34.231 -99.6836 -52.128 -13390.1 GPRESSURE: 3369700 624.077 5.90548 -116.187 53.9419 -113.894 -55.0265 63.4099 94.3215 -1351.91 PRESSAVG: 3369700 652.651 25.0436 111.571 25.0436 486.713 43.0456 137.367 26.6342 -1073.96 GPRESSAVG: 3369700 658.351 28.8713 108.922 31.6392 475.564 39.7718 134.982 20.866 -1059.06 ENERGY: 3369700 6431.6599 12212.2497 5038.4176 240.3726 -113502.1672 1373.7193 3.5282 0.0000 35274.5540 -52927.6659 309.0537 -88202.2199 -52743.3439 309.4433 -12573.8882 -280.5764 457296.5704 21.8004 24.9522 SMD 3369800 -21.3462 -7.96179 -27.9594 0 0 -25.0575 PRESSURE: 3369800 -11378.5 411.559 39.6298 411.559 -11704.3 -49.9743 67.1957 -61.1684 -12928 GPRESSURE: 3369800 934.122 202.148 79.6535 371.991 645.779 -28.3281 188.639 79.4766 -971.279 PRESSAVG: 3369800 693.274 95.85 103.759 95.85 449.844 -69.6854 134.24 -84.0685 -1184.92 GPRESSAVG: 3369800 679.154 82.2356 109.84 90.329 456.717 -63.7573 123.494 -79.1212 -1196.79 ENERGY: 3369800 6401.3426 12264.2228 5071.0454 242.7253 -113347.5217 1308.1160 2.9492 0.0000 35030.3994 -53026.7210 306.9146 -88057.1204 -52836.8817 309.0805 -12003.5807 202.8742 457550.4431 -13.9350 -20.3074 SMD 3369900 -21.5708 -8.03563 -27.8888 0 0 -30.0301 PRESSURE: 3369900 -11424.7 -2.84207 -132.769 -2.84207 -12044.2 24.857 -107.307 28.1007 -12684.6 GPRESSURE: 3369900 711.574 -44.525 -139.517 -217.813 568.853 147.52 44.0303 155.968 -549.792 PRESSAVG: 3369900 605.429 20.6878 204.494 20.6878 377.42 -66.0898 231.618 -70.5865 -1083.98 GPRESSAVG: 3369900 606.662 25.9464 200.172 14.2371 381.588 -67.2537 235.774 -75.5142 -1086.17 ENERGY: 3369900 6423.6600 12360.8446 5044.3419 253.6629 -113412.8703 1299.8733 4.7512 0.0000 34985.2769 -53040.4594 306.5192 -88025.7363 -52851.7736 307.8611 -12051.1654 243.5451 457041.6408 -33.7096 -32.6413 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3370000 -21.6819 -8.29596 -27.4825 0 0 -58.3274 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3370000 -11791 233.021 -139.2 233.021 -12123.7 -369.803 -116.779 -371.571 -13089.5 GPRESSURE: 3370000 304.318 281.103 -170.281 63.4552 81.0567 -165.025 -47.0336 -56.5815 -1202.91 PRESSAVG: 3370000 680.831 80.1936 100.741 80.1936 569.281 46.4143 126.264 50.7891 -1200.59 GPRESSAVG: 3370000 681.887 93.3626 98.2743 80.5215 569.66 41.7119 136.321 52.2432 -1211.85 TIMING: 3370000 CPU: 78422.8, 0.0234058/step Wall: 78422.8, 0.0234058/step, 17.0992 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370000 6393.3771 12345.0319 4976.7153 250.2960 -113334.4647 1246.8864 3.3165 0.0000 35096.3693 -53022.4724 307.4926 -88118.8416 -52827.8287 308.6888 -12334.7610 -272.5104 457737.8348 16.5081 13.2333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3370000 WRITING COORDINATES TO DCD FILE AT STEP 3370000 WRITING COORDINATES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART VELOCITIES SMD 3370100 -21.5799 -7.81314 -27.7022 0 0 -43.1338 PRESSURE: 3370100 -11036.9 478.703 264.288 478.703 -11267 151.607 300.621 140.43 -12779.6 GPRESSURE: 3370100 1130.84 34.89 213.918 231.11 791.925 303.297 375.838 290.161 -672.804 PRESSAVG: 3370100 650.004 111.494 181.447 111.494 522.272 87.2616 212.693 80.3111 -1155.05 GPRESSAVG: 3370100 655.374 102.113 184.638 117.518 506.534 79.8368 208.653 83.776 -1149.13 ENERGY: 3370100 6313.5331 12147.7624 5038.1077 241.7961 -113781.9577 1741.8090 3.9403 0.0000 35433.6202 -52861.3888 310.4473 -88295.0090 -52675.3346 308.6393 -11694.5129 416.6545 456695.7019 5.7415 4.2609 SMD 3370200 -21.5441 -7.63442 -27.3029 0 0 -70.9419 PRESSURE: 3370200 -11177.7 -249.219 409.235 -249.219 -11660 -271.904 444.596 -287.157 -12960.7 GPRESSURE: 3370200 893.323 27.0929 174.193 -178.271 841.337 -1.84339 339.412 -44.3187 -984.996 PRESSAVG: 3370200 689 87.67 159.779 87.67 409.504 9.94325 200.175 -3.60943 -1239.46 GPRESSAVG: 3370200 688.618 91.453 160.074 92.5096 419.138 23.4063 196.807 -2.38601 -1230.09 ENERGY: 3370200 6404.5505 12298.2002 5049.3260 239.0538 -113562.9405 1369.5482 3.9122 0.0000 35272.2102 -52926.1394 309.0332 -88198.3496 -52738.2890 308.8710 -11932.7957 249.8882 457345.2236 -46.9858 -40.7785 SMD 3370300 -21.4813 -7.66595 -27.722 0 0 -41.8949 PRESSURE: 3370300 -11739.5 -496.76 -32.0757 -496.76 -11788.9 -42.2914 -17.7529 -60.0285 -13225.7 GPRESSURE: 3370300 404.561 -443.11 154.889 -289.653 427.298 78.4855 67.0935 54.3616 -1206.26 PRESSAVG: 3370300 593.394 -59.5797 134.837 -59.5797 501.843 24.7142 165.099 9.77924 -1112.36 GPRESSAVG: 3370300 594.985 -51.3448 132.062 -65.1435 501.129 16.6654 177.01 8.23467 -1118.71 ENERGY: 3370300 6385.0646 12262.5630 5060.0768 229.2033 -113481.0928 1279.4316 3.6458 0.0000 35309.6042 -52951.5035 309.3608 -88261.1077 -52768.3887 309.3402 -12251.3715 -124.8001 457225.9040 -5.7075 -7.5312 SMD 3370400 -21.4566 -7.70401 -28.1712 0 0 -10.7539 PRESSURE: 3370400 -11645.7 -176.49 217.824 -176.49 -11652.4 61.156 231.089 53.6293 -13391.8 GPRESSURE: 3370400 486.224 -2.10093 230.361 -70.2314 652.929 53.9479 172.28 141.652 -1038.69 PRESSAVG: 3370400 637.447 -48.9263 90.6332 -48.9263 454.011 74.9737 100.724 60.6044 -1087.21 GPRESSAVG: 3370400 632.793 -53.9315 83.7938 -32.0332 457.124 68.818 104.279 50.6304 -1081.95 ENERGY: 3370400 6333.7220 12305.0741 5071.4349 247.4814 -113606.3520 1486.8010 2.0928 0.0000 35319.0220 -52840.7238 309.4433 -88159.7458 -52653.8736 309.9751 -12230.0019 33.4871 456833.2237 1.4155 2.6552 SMD 3370500 -21.3863 -7.73886 -28.1358 0 0 -13.2863 PRESSURE: 3370500 -11902 462.404 296.458 462.404 -12544.9 -241.004 305.959 -244.342 -12999.8 GPRESSURE: 3370500 423.357 471.066 197.216 425.32 -159.277 16.3262 227.527 105.909 -781.171 PRESSAVG: 3370500 558.111 -7.31917 88.194 -7.31917 430.136 10.3138 98.4403 5.83687 -1016.22 GPRESSAVG: 3370500 560.245 -20.1635 91.71 -18.1644 427.298 21.6059 89.416 9.26427 -1013.36 ENERGY: 3370500 6347.1265 12373.6107 5076.6636 255.6689 -113131.0888 1003.3061 1.4806 0.0000 35242.7852 -52830.4473 308.7754 -88073.2325 -52646.0077 309.3132 -12482.2423 -172.3638 456426.2781 -9.3254 -8.6051 SMD 3370600 -21.7877 -7.78299 -28.4036 0 -0 5.25301 PRESSURE: 3370600 -11550.1 -122.036 102.855 -122.036 -11809.1 -378.286 119.618 -378.895 -13073.5 GPRESSURE: 3370600 489.858 -154.83 222.966 101.627 428.386 -93.8499 199.413 -47.9941 -1149.47 PRESSAVG: 3370600 657.253 -20.5728 28.5323 -20.5728 432.575 -103.675 40.2965 -104.364 -1082.13 GPRESSAVG: 3370600 654.753 -16.8335 38.2652 -28.878 435.166 -101.49 33.8426 -102.951 -1088.4 ENERGY: 3370600 6408.1688 12135.6643 5058.0014 240.3443 -113389.7841 1265.2064 2.1283 0.0000 35444.8036 -52835.4670 310.5453 -88280.2706 -52650.7845 310.1133 -12144.2241 -77.0766 456665.8388 2.5644 0.5058 SMD 3370700 -21.4653 -7.68872 -28.5214 0 -0 13.37 PRESSURE: 3370700 -11253.2 36.4347 72.5802 36.4347 -12092.9 -279.476 92.6194 -281.594 -13546.6 GPRESSURE: 3370700 686.519 63.9546 -22.0147 266.985 394.009 -171.825 200.005 -165.492 -1463.57 PRESSAVG: 3370700 654.639 109.035 76.8429 109.035 438.493 -140.5 94.943 -141.588 -1042.46 GPRESSAVG: 3370700 656.524 116.996 61.9522 109.003 438.643 -140.762 97.7282 -148.242 -1040.24 ENERGY: 3370700 6466.6924 12238.6738 5014.9205 248.0584 -113269.5944 1166.0115 1.7853 0.0000 35182.9559 -52950.4966 308.2512 -88133.4525 -52761.0002 308.7992 -12297.5617 -127.6805 456934.2283 16.8913 18.3082 SMD 3370800 -21.5889 -7.49248 -28.1011 0 0 -15.9029 PRESSURE: 3370800 -11237.6 -57.5126 235.126 -57.5126 -11804.1 -208.038 251.297 -225.484 -13057.9 GPRESSURE: 3370800 926.427 176.423 145.789 218.033 560.992 11.8827 68.1639 -206.004 -758.324 PRESSAVG: 3370800 676.637 -82.1135 83.4477 -82.1135 408.765 79.6667 102.863 71.445 -1194.74 GPRESSAVG: 3370800 683.773 -95.8256 94.7028 -74.8424 409.171 64.2441 93.4866 84.4479 -1193.31 ENERGY: 3370800 6424.1088 12253.7552 5047.9882 262.3847 -113323.4742 1290.9856 2.3224 0.0000 35074.0464 -52967.8829 307.2970 -88041.9294 -52781.7456 308.6496 -12033.1767 243.0316 456151.3660 -36.4469 -33.4539 SMD 3370900 -21.6245 -7.95789 -27.8387 0 0 -34.2059 PRESSURE: 3370900 -11153.7 -123.158 402.762 -123.158 -12287.9 -451.401 418.473 -465.849 -13668.2 GPRESSURE: 3370900 618.347 -31.9263 112.435 -7.98532 -27.1117 -453.965 306.066 -513.225 -1444.16 PRESSAVG: 3370900 751.867 -91.2112 194.235 -91.2112 468.341 28.4974 208.039 12.4243 -1175.89 GPRESSAVG: 3370900 751.448 -87.5587 185.913 -88.0191 464.903 29.5491 228.849 8.56128 -1183.23 ENERGY: 3370900 6443.5559 12119.8615 5020.8893 238.3142 -113154.6565 1053.5440 1.9490 0.0000 35338.1563 -52938.3863 309.6109 -88276.5425 -52753.0039 309.1534 -12369.9090 -284.3078 455270.4500 14.7714 11.0389 SMD 3371000 -21.7319 -7.93031 -27.9292 0 0 -27.9888 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3371000 -11189.6 -78.9193 426.25 -78.9193 -11914.8 -326.697 445.576 -338.163 -13399.4 GPRESSURE: 3371000 806.225 -258.182 330.955 26.5562 588.865 -151.344 317.796 -255.24 -1070.62 PRESSAVG: 3371000 796.084 -71.2943 176.378 -71.2943 337.301 -31.0739 191.857 -46.1702 -1145.32 GPRESSAVG: 3371000 792.612 -67.9116 183.181 -73.2759 342.607 -16.3681 185.33 -49.3013 -1145.8 TIMING: 3371000 CPU: 78446, 0.0231836/step Wall: 78446, 0.0231836/step, 16.9305 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3371000 6370.2921 12234.0129 5054.6402 240.2711 -113080.2012 1038.4824 1.5300 0.0000 35150.4386 -52990.5339 307.9663 -88140.9725 -52801.7353 309.0543 -12167.9174 108.1577 456499.1260 -3.9801 -3.5263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3371000 WRITING COORDINATES TO DCD FILE AT STEP 3371000 WRITING COORDINATES TO RESTART FILE AT STEP 3371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3371000 FINISHED WRITING RESTART VELOCITIES SMD 3371100 -21.6084 -7.81861 -27.8067 0 0 -36.5642 PRESSURE: 3371100 -11782.8 -148.662 350.45 -148.662 -12195.3 -85.2634 374.495 -94.4298 -13669.7 GPRESSURE: 3371100 617.376 -59.4036 324.569 -153.795 62.8089 49.3664 406.749 165.477 -1503 PRESSAVG: 3371100 715.316 -13.95 180.55 -13.95 463.646 -51.6977 196.759 -64.3064 -1179.29 GPRESSAVG: 3371100 712.912 -8.35597 177.445 -20.3056 469.355 -52.5378 199.149 -54.807 -1179.53 ENERGY: 3371100 6515.4786 12226.5106 5038.3896 247.4401 -113515.4977 1247.6390 1.4764 0.0000 35273.4664 -52965.0971 309.0442 -88238.5635 -52777.9279 309.1465 -12549.2797 -274.2731 456584.9120 -0.1105 0.9131 SMD 3371200 -22.025 -7.61496 -27.77 0 0 -39.1873 PRESSURE: 3371200 -11039.2 -293.188 339.455 -293.188 -11543.7 -396.821 359.569 -396.081 -12582.2 GPRESSURE: 3371200 1010.31 -140.445 118.456 -174.908 663.241 -340.562 231.658 -235.65 -754.503 PRESSAVG: 3371200 775.038 -34.1928 137.996 -34.1928 401.339 38.326 156.332 34.2671 -1130.71 GPRESSAVG: 3371200 781.148 -43.0747 141.644 -28.8674 390.697 38.9221 147.48 17.6653 -1131.45 ENERGY: 3371200 6483.9476 12267.8748 4991.6819 238.8324 -113569.7124 1250.5185 1.9524 0.0000 35334.0110 -53000.8937 309.5746 -88334.9047 -52818.8529 309.9381 -11721.6914 306.3496 455980.3865 15.2228 13.4659 SMD 3371300 -22.2404 -7.74298 -27.758 0 0 -40.0888 PRESSURE: 3371300 -10689.6 162.321 56.6332 162.321 -11801.2 -13.7601 86.5655 -16.4437 -12919.4 GPRESSURE: 3371300 1138.15 126.763 92.7642 60.8636 438.688 -58.7799 182.841 50.05 -964.821 PRESSAVG: 3371300 793.039 -51.1777 177.614 -51.1777 418.903 -36.3011 207.713 -38.0219 -1238.6 GPRESSAVG: 3371300 788.986 -57.1651 178.284 -51.7006 422.372 -40.9218 209.857 -27.2112 -1234.35 ENERGY: 3371300 6412.0647 12271.4660 5029.6215 253.3995 -113497.1071 1317.7020 2.6314 0.0000 35160.3427 -53049.8794 308.0531 -88210.2220 -52861.5107 309.8068 -11803.3866 204.0043 456934.5239 -8.8859 -7.6654 SMD 3371400 -22.05 -7.91647 -27.4552 0 0 -61.1996 PRESSURE: 3371400 -11293.5 -53.1987 261.175 -53.1987 -11675.6 58.8839 283.768 53.2959 -13440.9 GPRESSURE: 3371400 772.672 41.6011 131.349 -181.548 488.576 305.96 364.634 26.9987 -1311.11 PRESSAVG: 3371400 753.418 -55.223 181.437 -55.223 522.595 -5.19603 208.422 -13.186 -1220.2 GPRESSAVG: 3371400 760.182 -38.7243 184.838 -53.4386 528.137 0.502046 199.294 -18.5638 -1221.75 ENERGY: 3371400 6481.1189 12200.8335 4991.3684 247.3194 -113188.7547 1122.5960 1.3520 0.0000 35105.0426 -53039.1240 307.5686 -88144.1666 -52851.7748 308.9681 -12136.6689 -16.6207 456458.5932 18.6043 22.1897 SMD 3371500 -21.5795 -8.23121 -27.8712 0 0 -32.3657 PRESSURE: 3371500 -11607.2 -193.843 554.232 -193.843 -11482.2 7.00391 577.798 5.16385 -13652.6 GPRESSURE: 3371500 561.778 -100.615 229.285 -33.6511 378.886 -0.71386 394.669 -44.3921 -1420.97 PRESSAVG: 3371500 680.161 -103.391 195.74 -103.391 531.323 66.3055 217.401 62.9922 -1241.24 GPRESSAVG: 3371500 675.653 -107.312 181.462 -100.306 521.202 60.1882 222.521 62.7009 -1232.23 ENERGY: 3371500 6352.0778 12301.8794 5036.4727 249.7994 -113402.2949 1183.2576 1.2420 0.0000 35304.6854 -52972.8807 309.3177 -88277.5661 -52784.8749 309.0235 -12247.3349 -160.1029 456402.8878 -9.9171 -11.7917 SMD 3371600 -21.5288 -8.35512 -28.2789 0 0 -4.10383 PRESSURE: 3371600 -11441.3 -330.594 453.97 -330.594 -11603.7 323.799 459.803 331.966 -13684.4 GPRESSURE: 3371600 870.876 -150.054 63.419 -109.076 435.749 319.564 293.356 180.478 -1283.38 PRESSAVG: 3371600 692.625 -27.7555 275.406 -27.7555 523.694 66.7923 293.816 65.7161 -1221.63 GPRESSAVG: 3371600 692.049 -37.0323 279.562 -26.7062 526.609 70.0345 295.658 72.042 -1224.64 ENERGY: 3371600 6394.2012 12267.7694 5059.3697 242.5639 -113343.5970 1183.8066 1.5074 0.0000 35281.5348 -52912.8439 309.1149 -88194.3787 -52723.2593 309.8257 -12243.1527 7.7472 455835.5557 -1.7710 -1.9937 SMD 3371700 -21.4751 -8.05378 -28.5538 0 -0 14.922 PRESSURE: 3371700 -12121.9 -272.375 186.447 -272.375 -12112.2 14.8727 182.855 27.479 -13368.5 GPRESSURE: 3371700 250.559 -97.6915 150.852 -141.992 129.544 -37.2307 232.449 297.422 -1191.13 PRESSAVG: 3371700 565.679 -49.0366 137.91 -49.0366 538.393 89.5836 134.77 98.624 -1111.46 GPRESSAVG: 3371700 567.294 -41.6139 144.711 -37.0172 539.575 94.8 140.268 90.3507 -1112.44 ENERGY: 3371700 6352.1996 12252.5877 4992.7994 250.0986 -113232.0931 1039.6258 1.7782 0.0000 35497.3240 -52845.6798 311.0055 -88343.0038 -52659.6110 309.6160 -12534.2081 -270.3428 456441.6252 -2.4631 -1.8582 SMD 3371800 -21.7559 -7.81214 -28.3765 0 -0 2.53882 PRESSURE: 3371800 -11969.3 -260.552 452.911 -260.552 -11353.2 160.795 434.16 174.985 -13352 GPRESSURE: 3371800 528.768 -82.0627 280.294 3.17662 803.176 259.152 238.605 301.54 -1241.97 PRESSAVG: 3371800 639.703 -18.0657 152.727 -18.0657 540.009 82.1025 142.47 97.1627 -1094.74 GPRESSAVG: 3371800 634.751 -5.31429 155.839 -40.4263 539.53 84.0358 139.544 108.071 -1096.48 ENERGY: 3371800 6414.3263 12275.1882 5002.4981 255.6351 -113409.3156 1376.1899 1.5492 0.0000 35315.7896 -52768.1392 309.4150 -88083.9289 -52585.0418 309.8473 -12224.8365 29.9898 455565.8468 28.3237 25.9350 SMD 3371900 -21.0418 -7.64106 -28.5877 0 -0 17.1403 PRESSURE: 3371900 -11557.2 -94.2756 565.549 -94.2756 -11733.9 36.8779 560.52 35.6922 -13739.2 GPRESSURE: 3371900 425.754 -45.2756 401.576 -52.58 409.623 90.6687 283.788 136.956 -1482.05 PRESSAVG: 3371900 643.989 -73.7461 164.206 -73.7461 510.531 165.38 152.594 169.848 -1163.32 GPRESSAVG: 3371900 649.005 -85.455 155.278 -67.0354 506.067 158.222 157.785 171.692 -1166.77 ENERGY: 3371900 6417.9018 12273.1529 5051.8943 265.7928 -113170.2873 995.2702 1.1426 0.0000 35386.5654 -52778.5673 310.0351 -88165.1327 -52594.6564 309.9182 -12343.4181 -215.5569 456116.3570 -2.9319 -3.8991 SMD 3372000 -21.0421 -7.94518 -28.74 0 -0 27.6557 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3372000 -11265.9 -210.271 381.16 -210.271 -11289.3 10.0732 381.762 6.81748 -12919.2 GPRESSURE: 3372000 888.98 -109.693 301.271 -183.699 853.418 141.867 294.346 34.9519 -790.929 PRESSAVG: 3372000 650.782 4.89566 209.564 4.89566 491.449 135.656 206.546 134.525 -1147.09 GPRESSAVG: 3372000 638.684 2.53111 211.978 5.02475 502.958 137.897 199.359 120.689 -1142.26 TIMING: 3372000 CPU: 78469.3, 0.0233457/step Wall: 78469.3, 0.0233457/step, 17.0424 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3372000 6372.5892 12402.0951 4963.3215 237.0742 -113710.0994 1456.5849 1.3081 0.0000 35430.6994 -52846.4271 310.4218 -88277.1265 -52663.8845 310.6776 -11824.8106 317.1562 454073.4272 -1.6201 -0.2060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3372000 WRITING COORDINATES TO DCD FILE AT STEP 3372000 WRITING COORDINATES TO RESTART FILE AT STEP 3372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3372000 FINISHED WRITING RESTART VELOCITIES SMD 3372100 -21.7774 -7.96293 -28.6619 0 -0 22.1561 PRESSURE: 3372100 -11593.5 -84.6333 185.825 -84.6333 -11457.2 13.0545 182.91 -1.01329 -14074.9 GPRESSURE: 3372100 581.336 156.462 153.605 73.1143 788.605 -41.8587 212.558 40.8595 -1916.56 PRESSAVG: 3372100 544.742 -8.10671 105.95 -8.10671 515.735 70.0847 106.221 61.8229 -1053.96 GPRESSAVG: 3372100 556.544 -11.3947 101.149 -5.78856 513.012 67.5246 99.1545 55.25 -1058.42 ENERGY: 3372100 6410.7950 12222.3307 5042.4509 268.2008 -113401.8022 1183.3385 1.8382 0.0000 35421.8997 -52850.9484 310.3447 -88272.8481 -52662.4895 310.5491 -12375.2398 -182.2070 455354.8819 2.1720 3.7105 SMD 3372200 -21.224 -8.12818 -28.4469 0 -0 7.14952 PRESSURE: 3372200 -11441.6 -167.556 104.411 -167.556 -12196.9 -190.024 97.1379 -197.164 -13369.2 GPRESSURE: 3372200 1051.94 -30.9874 231.056 171.444 505.753 -129.29 354.806 -82.3798 -1295.35 PRESSAVG: 3372200 650.567 -4.94311 71.3523 -4.94311 597.755 53.9303 69.8452 46.4665 -1158.07 GPRESSAVG: 3372200 661.883 2.1226 78.4324 -4.09286 588.289 46.3113 78.3994 61.2821 -1155.29 ENERGY: 3372200 6431.6868 12293.7011 5033.6345 243.1830 -113521.2591 1295.9011 1.2222 0.0000 35351.6159 -52870.3144 309.7289 -88221.9303 -52687.5403 310.4868 -12335.9049 87.4485 454911.3094 30.0839 31.6280 LDB: ============= START OF LOAD BALANCING ============== 78518.4 LDB: ============== END OF LOAD BALANCING =============== 78518.4 SMD 3372300 -21.1492 -8.24245 -28.9147 0 -0 39.5823 PRESSURE: 3372300 -11145.2 -467.298 3.91173 -467.298 -11392.2 247.007 -10.0572 250.028 -13705.2 GPRESSURE: 3372300 881.062 -179.87 -5.11697 -326.842 929.675 93.4003 -42.1598 120.923 -1504.87 PRESSAVG: 3372300 626.889 -31.4939 13.1422 -31.4939 547.699 50.0377 3.35956 46.7786 -1178.07 GPRESSAVG: 3372300 617.619 -31.6951 17.289 -34.2988 551.226 53.7657 -1.60236 41.6816 -1179.76 ENERGY: 3372300 6345.3610 12171.5799 4994.0600 226.1491 -113413.2076 1276.3311 1.4816 0.0000 35567.8200 -52830.4249 311.6231 -88398.2449 -52643.3380 310.0018 -12080.8912 101.9543 455388.7431 -1.1595 -3.6384 LDB: ============= START OF LOAD BALANCING ============== 78520.7 LDB: TIME 78520.7 LOAD: AVG 1.54032 MAX 1.59333 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25772 LDB: TIME 78520.7 LOAD: AVG 1.54032 MAX 1.59333 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25772 LDB: ============== END OF LOAD BALANCING =============== 78520.7 SMD 3372400 -20.8805 -8.38412 -29.4706 0 -0 78.1335 PRESSURE: 3372400 -11342.3 137.65 -48.025 137.65 -11576.5 245.191 -43.5459 238.33 -13242.2 GPRESSURE: 3372400 1042.5 -27.004 4.51746 117.199 465.583 186.379 79.4228 135.607 -1079.2 PRESSAVG: 3372400 771.676 -24.8589 -12.0456 -24.8589 535.146 193.054 -18.1979 191.138 -1161.96 GPRESSAVG: 3372400 763.317 -29.5283 -18.4845 -33.0272 537.07 190.437 -15.0742 186.858 -1151.29 ENERGY: 3372400 6399.4165 12244.7239 5026.2655 247.2400 -113405.9762 1333.9072 0.7327 0.0000 35328.4553 -52825.2351 309.5260 -88153.6904 -52640.3343 310.3049 -12053.6590 142.9593 455825.6553 48.2866 49.6984 SMD 3372500 -20.4313 -8.63251 -29.4933 0 -0 79.6449 PRESSURE: 3372500 -11783.4 -132.234 271.732 -132.234 -11730 330.306 286.584 312.202 -13520.2 GPRESSURE: 3372500 815.225 -63.3313 49.0189 -60.1432 423.904 230.794 36.9755 203.419 -1274.8 PRESSAVG: 3372500 799.968 -74.6675 46.5544 -74.6675 449.054 169.737 56.2915 158.642 -1287.86 GPRESSAVG: 3372500 811.29 -75.8534 47.8307 -73.9967 445.682 172.13 59.2226 162.937 -1292.34 ENERGY: 3372500 6482.1872 12259.8103 5015.1190 241.5967 -113691.7058 1271.8005 1.3324 0.0000 35561.6185 -52858.2413 311.5688 -88419.8598 -52672.6828 310.8048 -12344.5628 -11.8915 455751.4742 -12.9466 -11.7899 SMD 3372600 -20.9174 -8.89256 -29.5422 0 -0 82.9698 PRESSURE: 3372600 -11271.1 -393.958 101.001 -393.958 -11187.3 240.261 111.191 218.287 -12492.6 GPRESSURE: 3372600 1184.9 -272.437 83.4067 -141.842 767.134 114.174 -20.9937 145.243 -552.713 PRESSAVG: 3372600 637.957 37.9144 71.8982 37.9144 512.924 145.33 85.9982 129.426 -1165.44 GPRESSAVG: 3372600 637.164 36.0865 72.5919 47.8775 510.257 145.353 73.6109 141.395 -1178.52 ENERGY: 3372600 6472.0571 12247.1196 4971.7522 239.2108 -113479.7248 1254.0782 1.5913 0.0000 35358.9530 -52934.9628 309.7932 -88293.9158 -52756.3187 310.3735 -11650.3078 466.4393 456269.4295 -4.8541 -10.3664 SMD 3372700 -20.8969 -8.38355 -28.8801 0 -0 36.9025 PRESSURE: 3372700 -11961.1 253.246 101.203 253.246 -12259.5 13.6394 105.277 -2.15539 -13133.3 GPRESSURE: 3372700 386.313 23.2068 45.0395 106.347 -45.7722 66.1728 55.0897 -83.1869 -1075.41 PRESSAVG: 3372700 637.11 -20.7235 14.3973 -20.7235 302.239 34.6822 25.4968 17.9184 -954.468 GPRESSAVG: 3372700 629.779 -20.8276 11.7769 -23.2553 313.225 40.3347 37.3606 15.6319 -938.47 ENERGY: 3372700 6441.0136 12251.1352 5004.5630 258.1081 -113370.6719 1287.2867 0.6947 0.0000 35233.1648 -52894.7058 308.6911 -88127.8706 -52707.0503 310.1568 -12451.3051 -244.9561 455685.5603 -5.0398 1.5114 SMD 3372800 -20.6188 -8.24171 -28.8287 0 -0 33.257 PRESSURE: 3372800 -11626.7 -116.339 151.575 -116.339 -11904.9 201.238 163.675 190.034 -13273.1 GPRESSURE: 3372800 783.7 -376.789 72.0252 -175.141 284.943 221.983 192.142 296.004 -1325.21 PRESSAVG: 3372800 647.219 11.4293 -22.955 11.4293 373.474 124.815 -9.87127 108.555 -1052.59 GPRESSAVG: 3372800 650.755 21.7708 -31.6065 6.49788 376.737 110.219 -7.23317 110.686 -1057.99 ENERGY: 3372800 6377.2396 12234.4807 5002.5566 241.9490 -113155.1823 1055.3133 0.5395 0.0000 35438.5971 -52804.5065 310.4909 -88243.1036 -52615.1239 309.6048 -12268.2184 -85.5219 456683.3358 -10.6322 -10.1651 SMD 3372900 -20.6603 -7.87898 -28.7737 0 -0 29.3681 PRESSURE: 3372900 -11916.8 269.035 -277.029 269.035 -12111.3 417.192 -275.656 407.367 -12978.3 GPRESSURE: 3372900 718.442 333.135 -186.649 154.383 180.429 38.9261 -53.8284 252.122 -953.82 PRESSAVG: 3372900 625.059 90.8174 52.3034 90.8174 308.301 152.7 60.6609 143.017 -1012.82 GPRESSAVG: 3372900 627.302 89.1141 58.6954 91.3002 302.686 156.603 58.2658 138.786 -1025.53 ENERGY: 3372900 6361.7306 12330.1750 4969.3109 245.9475 -113173.5020 1220.7492 0.5865 0.0000 35149.3864 -52895.6157 307.9571 -88045.0022 -52707.7172 309.3476 -12335.4725 -18.3162 458116.6557 -26.4883 -31.8473 SMD 3373000 -21.1955 -7.32582 -28.3849 0 -0 2.28814 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3373000 -11566 317.18 -120.802 317.18 -12144.9 37.7555 -120.628 23.7987 -12931.4 GPRESSURE: 3373000 465.603 316.051 -247.216 447.695 288.779 132.789 -84.041 21.6497 -980.518 PRESSAVG: 3373000 551.597 69.5495 2.74067 69.5495 384.13 73.3573 4.08855 62.7441 -989.586 GPRESSAVG: 3373000 541.873 57.9982 1.81785 75.2297 388.626 82.5265 -4.3572 54.947 -984.452 TIMING: 3373000 CPU: 78492.6, 0.0232955/step Wall: 78492.6, 0.0232955/step, 16.9992 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3373000 6359.5819 12301.5846 5015.2328 248.2205 -113428.9621 1171.7551 0.9008 0.0000 35327.9389 -53003.7474 309.5214 -88331.6863 -52809.7202 309.2018 -12214.1084 -75.3787 456825.8644 -17.9531 -17.9843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3373000 WRITING COORDINATES TO DCD FILE AT STEP 3373000 WRITING COORDINATES TO RESTART FILE AT STEP 3373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3373000 FINISHED WRITING RESTART VELOCITIES SMD 3373100 -20.9772 -7.31026 -28.0869 0 0 -18.4891 PRESSURE: 3373100 -11533.2 188.081 -63.9227 188.081 -11708.9 46.113 -68.1857 28.3668 -13243.9 GPRESSURE: 3373100 524.204 223.163 2.12955 62.4904 495.596 261.614 -58.8259 169.893 -1280.63 PRESSAVG: 3373100 671.834 109.708 16.1688 109.708 338.999 4.20154 14.2452 -11.8841 -992.523 GPRESSAVG: 3373100 670.641 110.728 16.978 94.8098 329.635 -0.583769 13.202 -9.57426 -986.22 ENERGY: 3373100 6382.7578 12207.9750 5059.8727 239.7210 -113156.1314 1089.4594 1.7297 0.0000 35218.4153 -52956.2004 308.5619 -88174.6158 -52765.2220 309.3641 -12162.0026 -86.9433 456156.0626 6.1036 4.6855 SMD 3373200 -21.0171 -7.35461 -27.9453 0 0 -28.3984 PRESSURE: 3373200 -11162.6 137.193 107.05 137.193 -12158.1 238.084 111.469 230.698 -12866.9 GPRESSURE: 3373200 772.173 223.634 220.8 116.992 57.5638 25.9723 153.042 284.898 -929.612 PRESSAVG: 3373200 533.549 32.2798 -97.128 32.2798 354.636 197.064 -93.9472 183.062 -836.988 GPRESSAVG: 3373200 545.371 37.6808 -91.3832 37.608 356.931 196.405 -93.8475 187.506 -847.897 ENERGY: 3373200 6438.8657 12324.1145 4980.6432 242.7236 -113129.9812 979.4862 2.3157 0.0000 35184.0540 -52977.7782 308.2608 -88161.8322 -52789.7616 308.9471 -12062.5610 -33.2915 456309.5838 17.0658 18.1350 SMD 3373300 -20.9958 -7.77457 -28.5007 0 -0 10.1198 PRESSURE: 3373300 -11395.1 195.412 82.9595 195.412 -12153.2 143.815 93.5914 128.511 -12838.6 GPRESSURE: 3373300 658.876 208.052 193.036 145.758 258.759 130.046 14.8168 -61.0818 -1170.3 PRESSAVG: 3373300 511.861 138.226 -35.2793 138.226 374.409 68.5867 -31.0655 59.1508 -964.102 GPRESSAVG: 3373300 510.669 144.259 -39.9064 138.951 377.086 65.5343 -30.8911 59.1468 -957.719 ENERGY: 3373300 6445.3455 12293.8972 5023.9945 238.4738 -113346.3075 1199.2278 2.7429 0.0000 35262.8843 -52879.7415 308.9515 -88142.6258 -52693.3257 309.1605 -12128.9503 -84.2222 456522.9938 -25.9438 -23.3212 SMD 3373400 -20.8283 -7.87708 -28.5011 0 -0 10.0805 PRESSURE: 3373400 -11388.5 125.661 -76.3031 125.661 -11934 367.998 -63.788 355.64 -12584.2 GPRESSURE: 3373400 938.258 -39.643 -26.0648 -145.82 517.941 274.295 98.9901 234 -1047.94 PRESSAVG: 3373400 605.904 90.6108 10.7557 90.6108 415.664 96.5387 25.0629 83.0784 -923.739 GPRESSAVG: 3373400 607.946 84.4631 8.89973 82.0224 418.791 95.8825 26.7248 77.9289 -927.061 ENERGY: 3373400 6425.7955 12204.7959 4986.3334 258.3849 -113363.8663 1175.2223 2.1161 0.0000 35439.9253 -52871.2928 310.5026 -88311.2181 -52683.4399 309.5461 -11968.8817 136.0844 456495.1524 32.6097 33.2254 SMD 3373500 -20.6889 -7.96606 -28.9362 0 -0 40.2445 PRESSURE: 3373500 -11962.7 127.286 -117.685 127.286 -11730.7 -313.775 -106.302 -324.042 -12310.6 GPRESSURE: 3373500 744.937 61.7969 -21.1221 59.6588 726.376 -123.306 27.6302 -90.3042 -509.144 PRESSAVG: 3373500 718.634 174.701 -71.7946 174.701 312.094 12.8831 -58.6706 2.24229 -1024.98 GPRESSAVG: 3373500 716.353 176.533 -69.6942 180.146 317.258 26.4513 -58.1727 5.97182 -1021.73 ENERGY: 3373500 6383.7633 12322.3052 4997.7008 233.9391 -113522.6414 1494.6733 1.1530 0.0000 35157.2448 -52931.8619 308.0259 -88089.1067 -52745.6311 309.8940 -12001.3163 320.7234 455824.7190 1.9158 3.9602 SMD 3373600 -20.4463 -7.85432 -28.5848 0 -0 15.757 PRESSURE: 3373600 -11201 168.011 -170.958 168.011 -11665.7 88.4471 -164.826 80.6989 -12565.5 GPRESSURE: 3373600 1337.29 276.608 -222.329 415.754 638.533 106.474 -99.6758 -27.286 -836.252 PRESSAVG: 3373600 630.17 165.435 28.4165 165.435 365.813 67.9309 37.5486 59.0678 -1010.48 GPRESSAVG: 3373600 631.834 173.082 39.0224 172.391 355.183 56.8443 38.3894 63.7651 -1008.33 ENERGY: 3373600 6390.4873 12254.7199 5025.6610 230.2857 -113548.8039 1533.1802 0.8385 0.0000 35266.9451 -52846.6861 308.9870 -88113.6312 -52656.6703 309.0321 -11810.7250 379.8565 456387.6610 -4.8333 -7.1053 SMD 3373700 -20.4302 -7.72816 -28.8351 0 -0 33.0813 PRESSURE: 3373700 -11360.5 217.351 -58.8605 217.351 -11855.5 -141.009 -44.8187 -153.149 -12737.7 GPRESSURE: 3373700 865.128 30.0076 17.0207 127.958 382.167 -173.158 18.7406 -343.344 -1056.49 PRESSAVG: 3373700 651.936 173.488 87.824 173.488 355.504 4.25792 93.3409 -4.2747 -1003.86 GPRESSAVG: 3373700 644.642 162.338 84.1957 173.374 354.431 3.98701 93.2979 -19.2188 -1005.42 ENERGY: 3373700 6394.6813 12193.9374 5060.5255 245.1546 -113034.9693 930.9525 1.9711 0.0000 35292.5665 -52915.1804 309.2115 -88207.7469 -52724.5535 309.2383 -11984.5749 63.6011 456655.4717 1.1923 -2.1144 SMD 3373800 -20.477 -8.24995 -28.8738 0 -0 35.698 PRESSURE: 3373800 -11860.2 407.489 -32.0897 407.489 -12119.2 -88.8378 -12.036 -105.606 -13220.9 GPRESSURE: 3373800 221.045 285.199 -185.665 435.164 -66.2449 -18.1648 -127.216 -28.8198 -1242.52 PRESSAVG: 3373800 643.733 221 37.0381 221 328.037 -30.5254 56.0283 -47.5338 -976.569 GPRESSAVG: 3373800 648.486 228.5 30.6839 209.603 326.614 -23.6452 57.4268 -38.8772 -971.703 ENERGY: 3373800 6460.5524 12357.7658 5045.3518 238.6537 -113343.6420 1130.8975 2.2697 0.0000 35233.5956 -52874.5554 308.6949 -88108.1511 -52689.9241 309.4814 -12400.1179 -362.5720 456147.1562 -1.5996 1.1324 SMD 3373900 -20.6419 -8.28277 -28.8505 0 -0 34.0067 PRESSURE: 3373900 -10704.6 -46.341 79.3153 -46.341 -11187.9 -284.396 102.949 -296.602 -13325.8 GPRESSURE: 3373900 1222.55 -202.288 149.068 50.971 933.783 -199.344 116.528 -247.376 -936.056 PRESSAVG: 3373900 809.324 99.8703 -46.6342 99.8703 332.09 3.88088 -25.9612 -12.1911 -1164.79 GPRESSAVG: 3373900 808.453 89.6661 -45.3812 117.406 337.126 -3.48664 -25.6705 -4.83868 -1161.28 ENERGY: 3373900 6373.5987 12150.8405 5029.4687 247.6777 -113231.5882 1188.2310 2.6082 0.0000 35364.8407 -52874.3227 309.8447 -88239.1633 -52681.1414 309.1521 -11739.4424 406.7602 455919.4844 -7.7927 -5.2352 SMD 3374000 -20.2436 -8.22409 -28.7485 0 -0 26.8552 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3374000 -11406.6 148.402 -396.386 148.402 -11743.7 -128.343 -372.02 -134.698 -13157.2 GPRESSURE: 3374000 879.065 4.54 -2.09747 256.144 759.585 -120.195 12.9457 -222.146 -975.485 PRESSAVG: 3374000 665.446 159.753 17.5761 159.753 346.346 1.7098 45.9899 -7.51738 -978.733 GPRESSAVG: 3374000 669.944 172.71 22.764 152.618 350.729 12.8767 52.9047 -19.5138 -979.258 TIMING: 3374000 CPU: 78515.9, 0.0233172/step Wall: 78515.9, 0.0233172/step, 17.0086 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3374000 6298.2701 12386.9149 4982.1650 252.7298 -113406.6704 1233.8778 2.0417 0.0000 35339.2602 -52911.4109 309.6206 -88250.6712 -52721.1165 310.6226 -12102.4892 221.0549 455732.7020 11.0194 13.8047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3374000 WRITING COORDINATES TO DCD FILE AT STEP 3374000 WRITING COORDINATES TO RESTART FILE AT STEP 3374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3374000 FINISHED WRITING RESTART VELOCITIES SMD 3374100 -20.108 -8.23538 -28.6083 0 -0 17.0438 PRESSURE: 3374100 -11487.4 269.114 -225.989 269.114 -12756.4 131.01 -200.439 130.956 -13370.2 GPRESSURE: 3374100 743.455 252.247 -20.0477 359.455 -71.7445 15.5881 102.846 -9.68693 -1310.81 PRESSAVG: 3374100 828.036 53.7133 -76.4823 53.7133 281.44 -11.4752 -52.5414 -15.5201 -1060.6 GPRESSAVG: 3374100 821.553 45.7467 -85.063 53.4048 282.783 -25.9233 -59.5766 -11.1202 -1065.42 ENERGY: 3374100 6323.0010 12305.1290 5005.7881 239.6598 -112988.0108 1067.8452 1.7899 0.0000 35166.1564 -52878.6415 308.1040 -88044.7979 -52693.6397 309.3427 -12538.0153 -213.0345 457218.7741 16.2916 12.9701 SMD 3374200 -20.2609 -8.08791 -28.7765 0 -0 28.6609 PRESSURE: 3374200 -11566.7 -28.5015 122.438 -28.5015 -12091.1 -19.9105 138.541 -13.2246 -13472.2 GPRESSURE: 3374200 705.593 185.5 218.802 247.538 459.229 -2.09993 146.246 -62.803 -1173.8 PRESSAVG: 3374200 691.007 78.6945 -25.8641 78.6945 367.982 102.716 -7.40989 109.77 -1084.5 GPRESSAVG: 3374200 687.352 81.4228 -25.1665 80.9988 360.879 113.079 -5.76468 117.14 -1088.69 ENERGY: 3374200 6416.6843 12317.2867 5051.0495 233.3198 -113490.8944 1307.5540 1.3537 0.0000 35234.4034 -52929.2431 308.7019 -88163.6465 -52742.6995 308.7667 -12376.6481 -2.9927 456937.1190 -8.5035 -13.4855 SMD 3374300 -21.017 -8.36629 -28.312 0 0 -3.68485 PRESSURE: 3374300 -11417.7 121.326 -57.2662 121.326 -11624.4 -69.0391 -23.3195 -62.94 -13319 GPRESSURE: 3374300 820.869 162.84 -132.064 9.04824 724.481 26.3065 -129.107 -132.62 -1106.17 PRESSAVG: 3374300 780.334 97.1523 -49.3329 97.1523 363.227 77.8507 -28.6352 84.0345 -1097.28 GPRESSAVG: 3374300 784.598 93.0112 -47.7318 97.7814 350.662 78.13 -27.2989 82.5391 -1095.95 ENERGY: 3374300 6392.1529 12208.9463 5008.1073 258.1220 -113234.4759 1192.7723 2.8739 0.0000 35353.0024 -52818.4988 309.7410 -88171.5012 -52634.2197 309.5486 -12120.3557 146.3937 456551.8666 15.4261 13.1025 SMD 3374400 -21.1537 -7.91544 -28.2315 0 0 -9.34154 PRESSURE: 3374400 -11042.1 -40.4464 -51.6425 -40.4464 -10927.1 -89.1361 -26.8759 -90.3391 -13084.9 GPRESSURE: 3374400 1026.38 149.543 141.11 137.434 1115.38 -32.9154 -21.9069 -4.89201 -820.008 PRESSAVG: 3374400 808.457 125.225 -2.66693 125.225 358.007 13.2471 24.8909 17.7146 -1167.83 GPRESSAVG: 3374400 799.442 135.939 -3.06111 109.637 366.464 14.7706 23.4939 10.2602 -1160.8 ENERGY: 3374400 6357.7292 12176.2853 4992.5701 241.1919 -113382.2667 1525.0765 2.1811 0.0000 35260.7149 -52826.5178 308.9325 -88087.2327 -52637.7955 309.5645 -11684.7270 440.5858 455600.9887 -0.4560 1.7028 SMD 3374500 -20.8741 -8.21364 -28.5673 0 -0 13.9184 PRESSURE: 3374500 -11099.5 -241.23 -47.3759 -241.23 -11994.3 -4.59416 -15.9772 -20.4265 -13014.4 GPRESSURE: 3374500 619.415 -71.1731 63.8015 -10.4653 307.747 39.8728 65.8316 22.6478 -913.07 PRESSAVG: 3374500 834.326 2.09607 -22.0628 2.09607 276.888 47.1184 5.68608 38.5592 -1134.16 GPRESSAVG: 3374500 839.585 5.20088 -30.1716 18.5456 283.594 44.1048 11.4714 42.5505 -1134.59 ENERGY: 3374500 6450.1926 12279.5825 4987.5349 241.5606 -113139.7624 1149.9080 3.3374 0.0000 35209.1419 -52818.5046 308.4806 -88027.6465 -52638.7483 308.7872 -12036.0517 4.6975 455813.3173 -7.6503 -3.8031 SMD 3374600 -20.8427 -8.6181 -28.8519 0 -0 33.6176 PRESSURE: 3374600 -11863.4 199.738 -74.4424 199.738 -11923.1 -3.36991 -44.9063 -15.7858 -13726.5 GPRESSURE: 3374600 278.525 227.853 -38.0218 14.7362 56.5013 110.084 -45.4238 -9.4167 -1680.63 PRESSAVG: 3374600 694.53 117.752 -23.5843 117.752 382.146 61.9142 5.74351 49.5662 -1060.94 GPRESSAVG: 3374600 700.606 103.602 -18.7176 112.35 379.878 61.2586 -0.780084 50.6872 -1065.35 ENERGY: 3374600 6393.7378 12343.9404 4942.4877 243.6585 -112734.0561 854.2158 3.2122 0.0000 35138.7395 -52814.0641 307.8638 -87952.8036 -52623.2033 309.0181 -12504.3275 -448.5346 457816.1263 5.2461 5.0447 SMD 3374700 -20.9162 -8.36346 -29.2295 0 -0 59.7872 PRESSURE: 3374700 -11249.4 -90.2659 -230.387 -90.2659 -11869.6 -378.82 -211.59 -379.166 -13306 GPRESSURE: 3374700 1075.13 24.6084 -40.8141 71.9264 516.211 -371.178 -147.161 -204.073 -1196.82 PRESSAVG: 3374700 811.928 3.84498 33.3603 3.84498 370.409 46.2875 60.5882 38.8203 -1135.48 GPRESSAVG: 3374700 811.334 5.69821 38.5067 9.04922 369.715 41.0367 59.5042 37.6142 -1131.51 ENERGY: 3374700 6327.3639 12182.2905 5025.5363 246.7380 -113364.9645 1335.7423 1.8709 0.0000 35375.7584 -52869.6642 309.9404 -88245.4226 -52678.3000 308.7287 -12141.6662 131.5048 456502.8063 15.6202 16.5141 SMD 3374800 -21.2934 -8.29178 -29.4288 0 -0 73.5625 PRESSURE: 3374800 -11140.2 -25.3767 163.646 -25.3767 -11918.4 -201.93 185.713 -200.42 -12930.8 GPRESSURE: 3374800 1111.25 149.73 149.566 -108.382 523.732 -10.8808 -8.43159 -98.9629 -918.918 PRESSAVG: 3374800 765.978 106.515 -23.4557 106.515 359.344 -41.1089 -2.98577 -40.8761 -1011.82 GPRESSAVG: 3374800 756.844 104.638 -17.7945 105.359 359.412 -45.9962 -6.93046 -43.3399 -1019.63 ENERGY: 3374800 6448.8345 12258.8896 4947.0784 245.9365 -113124.1573 1196.5319 1.8003 0.0000 35205.0066 -52820.0796 308.4444 -88025.0862 -52637.2783 309.1987 -11996.4797 238.6894 456570.7263 37.8357 32.2094 SMD 3374900 -21.1624 -8.3 -28.851 0 -0 33.347 PRESSURE: 3374900 -11213.8 -82.2834 -326.736 -82.2834 -11494 -190.566 -307.57 -187.443 -13300.1 GPRESSURE: 3374900 763.243 -70.7108 -200.277 -52.9638 182.62 -121.319 -241.389 -225.687 -1199.32 PRESSAVG: 3374900 775.419 -5.81568 -52.9286 -5.81568 323.076 -81.6766 -32.1488 -80.3124 -1086.82 GPRESSAVG: 3374900 779.479 3.74013 -58.4811 -10.2833 311.159 -69.5986 -27.9453 -82.0871 -1087.64 ENERGY: 3374900 6477.6437 12281.6811 5008.2236 246.4838 -112941.2387 1005.1907 2.2553 0.0000 35118.3174 -52801.4431 307.6849 -87919.7605 -52614.4274 308.4819 -12002.6085 -84.4847 457230.5813 3.8927 1.0007 SMD 3375000 -21.0939 -7.95279 -28.703 0 -0 22.9962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3375000 -11034.8 -31.9027 150.465 -31.9027 -11849.3 -82.5924 165.996 -80.6724 -13031.3 GPRESSURE: 3375000 975.597 -30.9192 347.502 35.2931 355.446 -11.2029 194.211 -25.3373 -943.034 PRESSAVG: 3375000 627.162 -5.29873 -109.922 -5.29873 483.303 -38.5599 -89.8264 -37.2641 -1140.25 GPRESSAVG: 3375000 625.026 -8.42859 -113.508 -4.61212 482.134 -36.5421 -95.6455 -32.1192 -1135.42 TIMING: 3375000 CPU: 78539.4, 0.0234604/step Wall: 78539.4, 0.0234604/step, 17.1065 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3375000 6317.3619 12209.4526 5020.1111 258.3639 -113021.2293 1197.3381 1.5375 0.0000 35227.5341 -52789.5302 308.6417 -88017.0642 -52601.3873 308.9500 -11971.8049 129.3362 457708.5051 -9.9280 -9.4187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3375000 WRITING COORDINATES TO DCD FILE AT STEP 3375000 WRITING COORDINATES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART VELOCITIES SMD 3375100 -20.8777 -7.84367 -28.5988 0 -0 15.6909 PRESSURE: 3375100 -11338.1 -87.309 -272.748 -87.309 -11825.9 -127.79 -262.029 -136.302 -13317.3 GPRESSURE: 3375100 506.919 -66.1251 -78.4209 188.204 404.933 -165.87 62.7789 -140.202 -1414.58 PRESSAVG: 3375100 674.46 53.4694 75.6537 53.4694 308.993 -25.9761 89.2246 -27.9848 -979.151 GPRESSAVG: 3375100 669.144 63.6687 82.0164 53.6225 323.345 -27.8176 93.301 -28.6583 -976.332 ENERGY: 3375100 6339.3028 12446.7861 5042.0015 235.9304 -113149.9912 1157.9653 2.0050 0.0000 35072.1596 -52853.8405 307.2804 -87926.0001 -52666.2054 309.8447 -12160.4275 -167.5765 456433.5623 1.4341 5.3855 SMD 3375200 -20.4923 -8.14162 -28.589 0 -0 14.9392 PRESSURE: 3375200 -11885.7 -173.631 -65.55 -173.631 -11554.7 -104.684 -41.2999 -109.736 -13180.4 GPRESSURE: 3375200 68.8951 -41.1221 83.3553 66.1914 559.577 54.5675 65.9874 38.4203 -1284.17 PRESSAVG: 3375200 647.564 54.5007 -110.603 54.5007 424.814 25.7908 -91.8174 16.4517 -990.721 GPRESSAVG: 3375200 660.613 43.2437 -111.018 55.3822 422.634 21.5832 -81.9881 11.7379 -998.783 ENERGY: 3375200 6404.9149 12150.1200 5022.3138 251.9934 -113235.8821 1232.0882 2.7690 0.0000 35353.4111 -52818.2716 309.7446 -88171.6827 -52627.7828 309.5750 -12206.9251 -218.5663 455948.6780 27.2190 28.1545 SMD 3375300 -20.8369 -8.24595 -28.8136 0 -0 30.471 PRESSURE: 3375300 -12039.2 -212.586 -235.69 -212.586 -11660.8 -95.3345 -218.02 -99.7624 -13398.6 GPRESSURE: 3375300 344.808 -21.4348 110.194 7.26145 400.275 138.437 65.8236 109.305 -1323.74 PRESSAVG: 3375300 622.376 49.7284 22.0404 49.7284 397.962 69.4317 40.4772 64.4958 -1038.81 GPRESSAVG: 3375300 623.947 50.8098 12.2263 53.3063 398.026 74.3779 43.1393 65.4594 -1029.95 ENERGY: 3375300 6404.9602 12288.5011 5015.6439 251.0606 -112898.4644 948.9683 2.0307 0.0000 35271.6774 -52715.6221 309.0285 -87987.2996 -52529.0512 308.9753 -12366.2013 -192.8848 457364.1092 -6.1565 -2.6592 SMD 3375400 -20.8406 -8.38417 -29.3221 0 -0 65.7373 PRESSURE: 3375400 -11349.3 227.744 -288.486 227.744 -11960.9 286.646 -269.593 290.739 -12685.3 GPRESSURE: 3375400 987.363 73.9684 -127.368 153.789 301.738 84.6811 -61.394 326.096 -671.032 PRESSAVG: 3375400 634.104 0.970684 -41.7076 0.970684 310.304 161.775 -23.0676 162.409 -1008.84 GPRESSAVG: 3375400 633.132 0.0524621 -38.6489 -0.836729 308.784 150.253 -37.057 159.964 -1000.42 ENERGY: 3375400 6439.8984 12161.1191 5043.0193 233.9372 -113197.5166 1170.1511 1.8858 0.0000 35395.4954 -52752.0104 310.1133 -88147.5058 -52563.2499 310.2388 -11998.4714 206.0232 455877.9617 -21.4785 -19.5002 SMD 3375500 -20.2793 -8.70205 -28.8804 0 -0 34.9772 PRESSURE: 3375500 -11123.8 -163.097 7.66759 -163.097 -11568.1 337.793 28.5226 336.685 -12874.4 GPRESSURE: 3375500 829.248 -239.464 130.681 -99.7038 621.97 35.0922 255.871 160.862 -867.152 PRESSAVG: 3375500 719.888 14.8347 -89.1321 14.8347 455.605 68.2889 -71.5669 72.5017 -1089.98 GPRESSAVG: 3375500 716.211 19.2675 -79.294 16.1465 454.516 72.2641 -78.4216 68.699 -1102.01 ENERGY: 3375500 6455.2242 12193.0914 5053.1189 244.5987 -113166.2798 1238.7690 2.1915 0.0000 35256.9278 -52722.3582 308.8993 -87979.2861 -52536.6527 309.6352 -11855.4222 194.6889 456134.2357 28.5056 22.9048 SMD 3375600 -19.6767 -8.90665 -29.0341 0 -0 45.5874 PRESSURE: 3375600 -11971.2 -167.316 -340.456 -167.316 -11947.9 -199.583 -316.634 -204.24 -13735.1 GPRESSURE: 3375600 533.374 -26.8287 -234.031 6.55804 710.512 -224.894 -205.928 -169.063 -1459.41 PRESSAVG: 3375600 679.29 -22.7489 -32.9312 -22.7489 427.787 12.6701 -10.1836 6.66205 -1117.48 GPRESSAVG: 3375600 679.687 -19.2023 -33.6987 -20.7663 431.124 21.567 10.4759 11.7827 -1111.98 ENERGY: 3375600 6327.1860 12306.7270 5010.4338 240.8183 -113127.9303 1140.7628 2.1239 0.0000 35293.5391 -52806.3394 309.2200 -88099.8785 -52617.8845 309.1556 -12551.4244 -71.8402 456614.4013 -3.4680 -0.3902 SMD 3375700 -19.9603 -8.77542 -29.1032 0 -0 50.3164 PRESSURE: 3375700 -11780.9 -198.263 -230.92 -198.263 -12494.3 356.815 -213.832 353.022 -13444.7 GPRESSURE: 3375700 749.404 -298.874 -244.719 -50.061 110.454 170.599 -111.54 99.636 -1421.57 PRESSAVG: 3375700 734.994 -21.7327 -57.2456 -21.7327 414.351 -35.3519 -43.6338 -39.5604 -1086.01 GPRESSAVG: 3375700 738.113 -18.2372 -62.6928 -15.9399 414.043 -40.4236 -56.051 -42.1202 -1089.99 ENERGY: 3375700 6364.7149 12315.9033 4970.5048 236.3854 -113453.3654 1528.1430 2.4386 0.0000 35238.9191 -52796.3563 308.7415 -88035.2754 -52605.3647 309.8029 -12573.3033 -187.2358 456845.2516 21.1116 20.7234 SMD 3375800 -20.6031 -8.68655 -29.0272 0 -0 44.9688 PRESSURE: 3375800 -11411.7 -7.70827 -383.221 -7.70827 -12414.8 -316.221 -354.86 -307.374 -13547.2 GPRESSURE: 3375800 720.926 123.493 -257.746 249.735 -79.4693 -257.332 -163.527 -314.077 -1801.36 PRESSAVG: 3375800 792.885 9.89466 -80.103 9.89466 295.682 67.0243 -59.7107 68.5919 -1124.45 GPRESSAVG: 3375800 779.749 2.46896 -87.1867 15.7551 292.376 70.0373 -48.3352 77.4322 -1124.82 ENERGY: 3375800 6432.4641 12268.1078 5066.7794 252.8092 -113019.4922 1020.6762 2.5814 0.0000 35208.3827 -52767.6915 308.4740 -87976.0742 -52573.6913 309.5668 -12457.8917 -386.6344 456987.6735 -11.9604 -17.5665 SMD 3375900 -20.6388 -8.65868 -28.7805 0 -0 27.7542 PRESSURE: 3375900 -11782.9 -41.482 -228.092 -41.482 -12298.3 -252.874 -187.679 -247.697 -13205.5 GPRESSURE: 3375900 527.668 234.425 -123.182 88.789 -93.7582 -57.1373 -176.311 -42.2138 -1463.92 PRESSAVG: 3375900 700.464 37.1157 -54.7564 37.1157 405.17 -55.3819 -22.7269 -49.1047 -1022.54 GPRESSAVG: 3375900 710.043 36.5261 -43.8175 25.6268 403.179 -58.8032 -29.999 -53.2669 -1019.6 ENERGY: 3375900 6471.9675 12272.9188 5062.7662 261.9844 -112913.1505 954.3535 3.0176 0.0000 35213.7084 -52672.4342 308.5206 -87886.1425 -52495.8964 310.0156 -12428.8934 -343.3363 457372.1383 27.6972 31.2081 SMD 3376000 -20.6158 -8.38392 -28.9285 0 -0 37.972 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3376000 -10776.4 206.691 -164.126 206.691 -11367.9 -111.596 -125.122 -107.86 -13106.1 GPRESSURE: 3376000 1332.33 44.7791 -34.7896 207.76 963.675 51.6676 -242.179 -32.2155 -873.025 PRESSAVG: 3376000 669.588 127.595 -55.6606 127.595 346.812 21.4529 -14.0339 25.2141 -1120.87 GPRESSAVG: 3376000 672.973 120.261 -61.4291 121.838 350.217 24.5127 -14.6705 26.2331 -1118.44 TIMING: 3376000 CPU: 78562.6, 0.0232075/step Wall: 78562.6, 0.0232075/step, 16.9157 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3376000 6365.7475 12246.8236 5021.1732 243.9661 -113387.5435 1463.7438 2.6344 0.0000 35403.5487 -52639.9062 310.1839 -88043.4549 -52456.7952 310.0483 -11750.1262 474.3253 455440.5842 -34.8236 -31.7491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3376000 WRITING COORDINATES TO DCD FILE AT STEP 3376000 WRITING COORDINATES TO RESTART FILE AT STEP 3376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3376000 FINISHED WRITING RESTART VELOCITIES SMD 3376100 -20.7304 -8.5407 -28.8313 0 -0 31.148 PRESSURE: 3376100 -11654.4 227.543 268.298 227.543 -11587.3 281.52 298.875 269.158 -13136 GPRESSURE: 3376100 380.24 -75.2398 10.8092 115.372 471.444 300.465 139.37 219.455 -1062.9 PRESSAVG: 3376100 692.152 2.43854 -29.7359 2.43854 451.893 17.7842 4.00226 15.1553 -1091.3 GPRESSAVG: 3376100 690.441 8.34541 -26.8659 7.03378 440.949 22.3461 -0.360068 -0.867146 -1090.99 ENERGY: 3376100 6400.7175 12234.5453 4934.1368 245.6004 -112971.5380 1127.7572 2.3192 0.0000 35366.0519 -52660.4097 309.8554 -88026.4616 -52470.7257 310.9561 -12125.9227 -70.4066 457037.5826 17.5817 13.4669 SMD 3376200 -20.4359 -8.70177 -28.9198 0 -0 37.2262 PRESSURE: 3376200 -11547.3 -20.4794 7.26789 -20.4794 -11750.2 50.0111 34.1476 46.493 -13022.6 GPRESSURE: 3376200 536.566 -2.40776 61.5 27.7097 381.63 66.7196 231.346 166.67 -714.296 PRESSAVG: 3376200 624.656 31.4641 32.6638 31.4641 398.539 -0.288867 64.4284 -9.38329 -1013.43 GPRESSAVG: 3376200 616.42 36.6561 34.5955 32.4248 416.053 -3.11151 71.229 11.1072 -1016.2 ENERGY: 3376200 6361.8936 12299.9316 4944.0565 252.4084 -113105.2218 1142.1689 2.6192 0.0000 35549.1963 -52552.9473 311.4599 -88102.1436 -52368.4563 310.5290 -12106.6983 67.9666 456468.7781 3.2536 5.4230 LDB: ============= START OF LOAD BALANCING ============== 78611.6 LDB: ============== END OF LOAD BALANCING =============== 78611.6 SMD 3376300 -20.6605 -8.84587 -29.1165 0 -0 50.8213 PRESSURE: 3376300 -12031.8 146.255 13.518 146.255 -11899 -77.5196 45.0535 -79.391 -13113.6 GPRESSURE: 3376300 267.11 222.688 83.8587 59.7431 127.299 10.8012 -87.1776 80.4288 -848.367 PRESSAVG: 3376300 581.188 94.7295 31.5606 94.7295 491.404 -44.0279 63.3168 -46.9005 -1114.98 GPRESSAVG: 3376300 589.072 91.6955 35.4659 98.5811 483.785 -42.9807 54.8865 -54.8489 -1119.79 ENERGY: 3376300 6471.7347 12271.5004 5036.3673 240.6611 -112811.0808 1006.4140 2.4374 0.0000 35202.5163 -52579.4495 308.4226 -87781.9658 -52400.4260 310.2560 -12348.1472 -151.3195 456365.2975 -14.1295 -15.6430 LDB: ============= START OF LOAD BALANCING ============== 78614 LDB: TIME 78614 LOAD: AVG 1.55316 MAX 1.62561 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26955 LDB: TIME 78614 LOAD: AVG 1.55316 MAX 1.62561 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26955 LDB: ============== END OF LOAD BALANCING =============== 78614 SMD 3376400 -20.4544 -8.81918 -29.1039 0 -0 49.8814 PRESSURE: 3376400 -11891.8 118.915 -1.09362 118.915 -11948 43.2883 43.5673 41.2844 -12897.8 GPRESSURE: 3376400 342.228 289.234 -207.652 89.6145 340.705 -53.8206 -198.458 59.0601 -1140.91 PRESSAVG: 3376400 542.476 47.3669 103.774 47.3669 517.859 -1.76165 138.582 -2.42934 -1064.73 GPRESSAVG: 3376400 542.183 41.7139 92.5615 43.8111 515.753 -2.94587 142.453 -1.37838 -1069.06 ENERGY: 3376400 6405.2766 12242.2468 5028.0638 252.8496 -112766.1367 1038.8555 3.4099 0.0000 35200.1249 -52595.3096 308.4016 -87795.4345 -52407.5229 309.8392 -12245.8465 -152.6597 457318.3371 -1.4665 -3.7081 SMD 3376500 -19.9049 -8.6645 -28.9602 0 -0 39.8245 PRESSURE: 3376500 -12034.1 -366.793 208.955 -366.793 -11812.3 59.6911 249.628 52.5161 -12848.7 GPRESSURE: 3376500 404.943 -59.1658 59.8566 -131.71 436.694 -36.9525 198.264 -45.8305 -1119.96 PRESSAVG: 3376500 699.316 18.2318 65.9552 18.2318 408.575 -33.9064 107.381 -38.3236 -1053.02 GPRESSAVG: 3376500 703.174 18.1771 56.8006 21.1958 407.757 -32.0459 113.111 -38.2718 -1050.64 ENERGY: 3376500 6447.9113 12217.8505 5038.5724 258.1696 -113139.5384 1303.6887 2.6982 0.0000 35277.4632 -52593.1845 309.0792 -87870.6477 -52410.1087 309.2928 -12231.6860 -92.7759 457503.7022 18.2899 20.0984 SMD 3376600 -19.2335 -8.67046 -29.4112 0 -0 71.0908 PRESSURE: 3376600 -11438.3 -283.63 121.416 -283.63 -10827.3 -45.4824 161.703 -47.688 -12626.1 GPRESSURE: 3376600 602.193 -232.566 57.9043 -170.41 1043.7 -249.01 27.6028 -66.2573 -745.622 PRESSAVG: 3376600 677.794 -77.0808 94.4386 -77.0808 434.385 30.8953 136.534 24.7185 -1174.23 GPRESSAVG: 3376600 682.613 -63.924 99.5269 -86.8676 430.301 27.0477 139.204 18.1478 -1174.98 ENERGY: 3376600 6380.2721 12162.8029 5073.7826 251.1842 -113418.5651 1429.6587 2.8748 0.0000 35581.6521 -52536.3377 311.7443 -88117.9898 -52348.2314 310.3189 -11630.5443 300.0902 456623.5873 -20.6843 -20.6884 SMD 3376700 -19.1051 -9.03039 -29.4033 0 -0 70.4713 PRESSURE: 3376700 -12040.2 58.4862 -117.279 58.4862 -11740.6 113.421 -86.7859 108.498 -13445.6 GPRESSURE: 3376700 254.053 -21.1841 197.855 151.84 71.1721 8.65847 107.971 71.4934 -1412.35 PRESSAVG: 3376700 619.716 -122.897 116.756 -122.897 583.484 62.2937 150.924 56.5016 -1237.2 GPRESSAVG: 3376700 617.934 -129.227 126.958 -113.19 589.589 66.4931 147.907 59.1758 -1235.08 ENERGY: 3376700 6379.5488 12240.3605 5006.4390 242.7903 -112953.5435 987.2821 3.0503 0.0000 35436.1073 -52657.9652 310.4691 -88094.0725 -52467.9597 310.3358 -12408.7981 -362.3737 457057.7746 -11.3348 -9.1841 SMD 3376800 -19.374 -8.76813 -29.2322 0 -0 58.5153 PRESSURE: 3376800 -11258.3 -374.945 -15.7487 -374.945 -11626.3 218.761 22.5701 220.655 -13345.7 GPRESSURE: 3376800 908.79 -209.03 -90.7866 -282.787 436.609 122.449 158.43 -11.3958 -1107.58 PRESSAVG: 3376800 743.012 -60.0711 76.9658 -60.0711 416.284 88.7384 111.273 89.8726 -1123.91 GPRESSAVG: 3376800 743.385 -65.4786 79.9054 -62.4047 421.855 87.0591 110.331 84.5919 -1120.77 ENERGY: 3376800 6397.0541 12330.4427 4946.6347 250.1935 -113378.6412 1385.5140 3.0302 0.0000 35400.9275 -52664.8446 310.1609 -88065.7721 -52482.0136 310.0719 -12076.7592 79.2719 455856.6013 11.7941 14.8240 SMD 3376900 -19.4225 -8.47429 -29.4191 0 -0 71.4331 PRESSURE: 3376900 -11328 -208.514 355.364 -208.514 -11257.5 253.802 393.957 257.238 -12926.4 GPRESSURE: 3376900 1197.39 -102.512 331.7 -44.8133 919.118 46.3639 401.463 290.057 -726.956 PRESSAVG: 3376900 755.594 -163.658 119.18 -163.658 505.125 65.1137 155.514 66.0727 -1182.64 GPRESSAVG: 3376900 745.323 -154.179 104.024 -173.358 512.381 69.6411 158.57 76.1274 -1180.81 ENERGY: 3376900 6463.9692 12257.1360 5031.2837 252.8452 -113533.0719 1461.5598 2.2143 0.0000 35458.1951 -52605.8686 310.6627 -88064.0637 -52416.8820 311.2508 -11837.2778 463.1825 456098.6268 26.0266 25.6312 SMD 3377000 -19.9049 -8.92404 -29.314 0 -0 64.0619 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3377000 -12085.7 -67.3525 424.847 -67.3525 -12002.3 201.421 458.572 195.992 -14214.9 GPRESSURE: 3377000 382.709 44.4558 314.463 -41.0142 327.079 120.983 253.405 172.438 -1874.32 PRESSAVG: 3377000 698.088 -23.0465 140.448 -23.0465 475.528 194.318 176.969 192.293 -1227.75 GPRESSAVG: 3377000 697.407 -25.5508 142.197 -13.3915 470.424 179.658 178.588 193.222 -1228.2 TIMING: 3377000 CPU: 78585.7, 0.0231287/step Wall: 78585.7, 0.0231287/step, 16.8518 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3377000 6611.5929 12259.6807 5065.5738 245.4239 -113154.2012 1103.3918 1.8947 0.0000 35235.7803 -52630.8630 308.7140 -87866.6433 -52447.6965 310.7394 -12767.6480 -388.1770 456731.9279 -18.0440 -20.1225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3377000 WRITING COORDINATES TO DCD FILE AT STEP 3377000 WRITING COORDINATES TO RESTART FILE AT STEP 3377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3377000 FINISHED WRITING RESTART VELOCITIES SMD 3377100 -20.0457 -8.68853 -29.056 0 -0 46.0616 PRESSURE: 3377100 -12018.9 -106.64 -4.43683 -106.64 -11741.9 237.483 30.8957 230.765 -12930.9 GPRESSURE: 3377100 557.886 -81.3522 -118.37 -9.22941 609.754 242.628 -45.6203 220.176 -956.047 PRESSAVG: 3377100 856.638 -30.3899 177.722 -30.3899 392.819 54.3623 211.436 47.5942 -1186.34 GPRESSAVG: 3377100 862.587 -34.5196 186.634 -34.2223 384.798 61.5246 199.809 46.985 -1187.85 ENERGY: 3377100 6450.1301 12294.1271 5003.0619 261.4400 -113350.7453 1460.7919 2.1764 0.0000 35226.8004 -52652.2175 308.6353 -87879.0180 -52471.0170 310.5070 -12230.5772 70.5311 457143.1261 21.0389 19.8460 SMD 3377200 -19.9017 -8.47198 -28.9741 0 -0 40.3052 PRESSURE: 3377200 -10757.6 -295.904 42.2512 -295.904 -11888.2 225.695 83.2623 221.803 -13210.8 GPRESSURE: 3377200 1245.95 -268.908 43.3536 -54.9277 623.576 460.61 123.86 204.049 -1024.98 PRESSAVG: 3377200 783.899 -36.44 154.166 -36.44 330.32 123.087 191.161 122.383 -1141.19 GPRESSAVG: 3377200 777.65 -31.2953 148.651 -32.3333 339.392 124.252 194.546 116.86 -1153.37 ENERGY: 3377200 6338.3019 12152.1026 5028.1460 245.2613 -113199.7305 1339.3829 2.6343 0.0000 35401.6234 -52692.2781 310.1670 -88093.9016 -52500.9679 309.5941 -11952.1767 281.5160 457270.1705 -8.9893 -12.1104 SMD 3377300 -19.9043 -8.67432 -29.0862 0 -0 48.0253 PRESSURE: 3377300 -11531.9 -496.043 -7.32557 -496.043 -11545.8 45.1043 20.0557 44.1146 -13307.2 GPRESSURE: 3377300 784.062 -424.473 -17.3843 -342.726 779.972 13.8757 64.8625 34.4914 -1203.13 PRESSAVG: 3377300 717.642 -82.7048 87.1236 -82.7048 340.79 93.3311 125.171 91.5503 -1126.38 GPRESSAVG: 3377300 716.138 -76.293 93.7178 -82.6527 334.39 87.1325 121.94 87.3967 -1118.24 ENERGY: 3377300 6408.8350 12309.6895 5046.0204 265.1779 -113418.9234 1455.5530 1.7477 0.0000 35200.3967 -52731.5033 308.4040 -87931.8999 -52539.9601 309.5332 -12128.3104 120.3006 456634.8758 -22.6509 -22.5701 SMD 3377400 -19.7774 -8.65134 -28.7281 0 -0 23.0706 PRESSURE: 3377400 -11893.3 -479.518 -65.9092 -479.518 -11745.6 2.73669 -49.3186 -2.08458 -12991 GPRESSURE: 3377400 629.073 -215.249 -32.2202 -251.643 474.006 -53.285 -159.52 -66.3601 -1245.88 PRESSAVG: 3377400 649.601 -71.2022 55.4782 -71.2022 435.553 17.2331 76.4274 13.3389 -1029.65 GPRESSAVG: 3377400 649.673 -82.1899 55.5211 -70.1458 429.602 17.2655 83.8694 13.2318 -1030.42 ENERGY: 3377400 6383.9663 12276.6256 5037.3825 256.4663 -113340.5108 1224.7606 0.8145 0.0000 35257.1461 -52903.3488 308.9012 -88160.4949 -52712.8571 309.2011 -12209.9756 -47.6000 456698.0296 18.5005 16.2842 SMD 3377500 -19.9025 -8.6708 -28.8422 0 -0 30.9354 PRESSURE: 3377500 -10914.6 -403.472 378.981 -403.472 -11826.2 249.452 384.742 250.833 -13263 GPRESSURE: 3377500 1160.97 -92.2176 322.966 -58.4314 500.178 105.385 321.54 30.6748 -1184.21 PRESSAVG: 3377500 788.884 59.9938 50.2084 59.9938 443.43 110.807 61.2651 110.073 -1129.28 GPRESSAVG: 3377500 784.56 57.2412 45.7934 66.9912 446.079 107.234 55.25 118.01 -1122.84 ENERGY: 3377500 6401.5827 12203.5762 5048.7028 259.8100 -113551.9941 1442.9727 0.7332 0.0000 35393.7897 -52800.8268 310.0984 -88194.6165 -52617.5773 310.0248 -12001.3005 158.9810 456098.8654 34.3463 35.9318 SMD 3377600 -20.0412 -8.77185 -28.6752 0 -0 19.2562 PRESSURE: 3377600 -10545.3 -405.721 280.022 -405.721 -11520.5 311.975 272.207 311.726 -12824.5 GPRESSURE: 3377600 1320.23 -280.399 360.138 -439.695 631.483 243.411 141.832 95.6302 -758.479 PRESSAVG: 3377600 795.438 -14.8927 80.3195 -14.8927 405.124 133.736 79.989 133.924 -1229.6 GPRESSAVG: 3377600 790.973 -20.9878 83.8129 -25.2798 417.379 133.351 80.8167 133.976 -1223.83 ENERGY: 3377600 6433.9040 12212.6360 5020.6219 265.4458 -113471.0564 1358.0525 0.7155 0.0000 35322.3058 -52857.3750 309.4721 -88179.6808 -52673.4152 310.2138 -11630.0942 397.7459 455342.7949 -9.6791 -5.1596 SMD 3377700 -19.9297 -8.80528 -28.9212 0 -0 36.2841 PRESSURE: 3377700 -11444.7 197.184 429.621 197.184 -11725.9 258.702 413.776 260.314 -12945.5 GPRESSURE: 3377700 732.166 96.6591 265.174 66.2098 322.858 137.672 295.605 126.187 -1084.03 PRESSAVG: 3377700 864.562 78.4816 121.793 78.4816 363.896 207.434 109.29 205.589 -1161.43 GPRESSAVG: 3377700 871.314 78.2758 115.947 74.1531 361.874 216.653 111.764 200.929 -1168.99 ENERGY: 3377700 6377.8501 12162.8886 5055.7964 232.9035 -113201.1058 1145.3492 1.6492 0.0000 35371.3274 -52853.3414 309.9016 -88224.6688 -52665.8425 309.4633 -12038.6917 -9.6679 457090.4719 22.3420 21.3991 SMD 3377800 -19.6335 -8.80078 -28.9021 0 -0 34.8826 PRESSURE: 3377800 -11788.6 152.277 173.69 152.277 -11695.6 138.878 165.832 125.9 -12967.1 GPRESSURE: 3377800 651.634 210.013 129.043 88.8082 670.284 121.299 61.3892 213.211 -684.74 PRESSAVG: 3377800 746.618 76.3761 147.62 76.3761 357.84 102.316 134.46 96.6144 -1102.17 GPRESSAVG: 3377800 751.259 92.4621 160.41 64.1601 363.025 98.4328 121.055 98.3048 -1105.93 ENERGY: 3377800 6469.3631 12299.8232 5063.3866 255.2184 -113647.2335 1516.6071 1.4871 0.0000 35231.6374 -52809.7107 308.6777 -88041.3481 -52635.3457 310.0219 -12150.4197 212.3927 455963.0623 0.7629 2.7843 SMD 3377900 -19.7399 -9.17294 -28.672 0 -0 18.8315 PRESSURE: 3377900 -11741.3 -47.8167 79.3484 -47.8167 -11537.7 175.796 81.1302 163.153 -13494.8 GPRESSURE: 3377900 497.123 -18.8608 152.302 80.7316 463.306 204.074 322.911 170.711 -1367.7 PRESSAVG: 3377900 750.208 1.28193 56.814 1.28193 473.346 123.968 56.903 109.531 -1237.37 GPRESSAVG: 3377900 754.485 -12.8245 45.9332 26.0354 458.276 129.056 72.0044 109.472 -1232.72 ENERGY: 3377900 6370.1521 12379.5317 5019.9329 256.2509 -113038.6207 973.6605 1.6445 0.0000 35246.7605 -52790.6876 308.8102 -88037.4481 -52600.9668 309.9851 -12257.9348 -135.7571 457745.2082 -4.6071 -6.6528 SMD 3378000 -20.1152 -8.64911 -28.9368 0 -0 37.156 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3378000 -11435.6 55.0223 387.392 55.0223 -11474.6 100.442 385.365 85.919 -13282 GPRESSURE: 3378000 817.404 22.9462 65.9948 87.9655 609.696 112.78 293.896 27.212 -1156.66 PRESSAVG: 3378000 632.008 40.5839 144.612 40.5839 525.749 10.1938 145.588 -0.65284 -1128.59 GPRESSAVG: 3378000 624.544 38.1591 157.227 38.9413 528.399 5.83752 147.385 -1.75516 -1130.43 TIMING: 3378000 CPU: 78609.1, 0.0233235/step Wall: 78609.1, 0.0233235/step, 16.9873 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3378000 6358.1385 12309.8257 5052.6714 263.4083 -113130.8433 1142.0206 1.5770 0.0000 35249.5173 -52753.6846 308.8343 -88003.2019 -52567.9540 309.8957 -12064.0637 90.1482 457523.5355 9.7226 7.5029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3378000 WRITING COORDINATES TO DCD FILE AT STEP 3378000 WRITING COORDINATES TO RESTART FILE AT STEP 3378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3378000 FINISHED WRITING RESTART VELOCITIES SMD 3378100 -20.0721 -8.41183 -28.4201 0 -0 1.18684 PRESSURE: 3378100 -11607.7 241.116 529.783 241.116 -11460.6 213.158 532.747 208.009 -13059.2 GPRESSURE: 3378100 848.406 -34.267 314.03 245.857 675.945 109.736 357.247 186.828 -1003.28 PRESSAVG: 3378100 698.896 20.1602 158.437 20.1602 414.037 35.5462 159.839 26.4581 -1132.29 GPRESSAVG: 3378100 702.606 24.6928 148.163 12.1192 417.229 30.7493 157.392 31.911 -1131.83 ENERGY: 3378100 6417.1112 12193.2212 4962.0252 286.2322 -113192.0204 1261.3722 2.5573 0.0000 35231.4390 -52838.0622 308.6760 -88069.5012 -52654.9204 309.6285 -12042.4979 173.6914 457019.1710 -6.4532 -3.9992 SMD 3378200 -20.3334 -8.42681 -28.5523 0 -0 10.3033 PRESSURE: 3378200 -11493.1 118.635 -216.931 118.635 -11784.4 -22.5209 -208.173 -39.9686 -13374.2 GPRESSURE: 3378200 496.66 -135.98 -34.2988 29.7988 426.363 58.3874 -142.78 77.3214 -1242.38 PRESSAVG: 3378200 697.925 18.4197 151.359 18.4197 447.185 7.84891 155.724 -3.48492 -1131.86 GPRESSAVG: 3378200 694.636 24.5497 154.167 20.7739 438.909 13.6872 150.593 -0.133568 -1126.77 ENERGY: 3378200 6348.0283 12202.7674 4991.6416 232.8531 -113182.0451 1209.3502 3.1992 0.0000 35385.6710 -52808.5342 310.0272 -88194.2052 -52619.7793 309.2811 -12217.2375 -106.4520 457216.3724 4.4155 2.2573 SMD 3378300 -20.3316 -8.35763 -28.5849 0 -0 12.4974 PRESSURE: 3378300 -11745.7 -82.1364 78.8032 -82.1364 -11780 84.4468 84.3461 69.363 -13462.7 GPRESSURE: 3378300 534.87 -74.1633 50.2587 -54.0779 192.938 2.45789 149.736 -16.1475 -1319.53 PRESSAVG: 3378300 603.64 5.697 -40.9526 5.697 519.428 -4.19955 -33.391 -18.5986 -1054.64 GPRESSAVG: 3378300 600.661 2.03912 -40.4761 3.8775 519.357 1.88752 -29.2339 -26.2734 -1055.87 ENERGY: 3378300 6382.5628 12342.2404 4973.7750 250.2864 -113256.7770 1188.1921 1.5264 0.0000 35282.2214 -52835.9726 309.1209 -88118.1939 -52648.6158 309.5881 -12329.4947 -197.2416 457659.8254 22.8101 21.3813 SMD 3378400 -19.9144 -8.29027 -28.366 0 0 -2.78019 PRESSURE: 3378400 -11445.8 252.351 125.998 252.351 -11588.8 -65.8274 128.093 -78.5928 -13174.7 GPRESSURE: 3378400 607.002 338.575 16.7579 307.715 317.47 60.6707 -33.5427 1.43994 -1175.37 PRESSAVG: 3378400 659.073 50.2155 -11.1102 50.2155 457.257 25.0323 -4.26834 10.4979 -1200.9 GPRESSAVG: 3378400 665.49 53.2527 -4.39109 54.1701 463.995 20.2544 2.21126 9.00474 -1205.77 ENERGY: 3378400 6318.3976 12371.6122 5102.6751 234.6322 -113045.8424 1063.3252 1.2759 0.0000 35121.9035 -52832.0208 307.7163 -87953.9242 -52638.0647 308.7120 -12069.7588 -83.6318 457459.1693 -28.1914 -25.4294 SMD 3378500 -20.0557 -8.22704 -28.8881 0 -0 33.4248 PRESSURE: 3378500 -11635 331.99 44.9433 331.99 -11623.8 -19.6431 49.6986 -27.8977 -12627.3 GPRESSURE: 3378500 693.249 160.42 -71.4663 183.007 381.114 -56.8998 -15.2041 -131.494 -740.93 PRESSAVG: 3378500 686.882 35.8189 131.486 35.8189 510.537 81.9993 136.144 72.2989 -1101.72 GPRESSAVG: 3378500 688.312 36.3593 123.126 27.7168 512.856 75.675 131.717 68.948 -1100.8 ENERGY: 3378500 6350.5791 12143.5153 5013.1978 256.2574 -113251.3106 1280.4196 0.4001 0.0000 35370.9052 -52836.0360 309.8979 -88206.9412 -52649.1024 309.1362 -11962.0318 111.1442 457274.6184 31.9007 33.4548 SMD 3378600 -20.2167 -8.62979 -28.9898 0 -0 40.4234 PRESSURE: 3378600 -11632.3 119.135 174.5 119.135 -11583.3 66.7011 168.421 61.8803 -12916.5 GPRESSURE: 3378600 756.045 35.2736 129.547 -35.4752 382.576 -44.9489 27.8231 -45.0209 -974.951 PRESSAVG: 3378600 649.002 84.9491 14.6917 84.9491 391.886 -59.2674 13.9194 -65.1282 -978.368 GPRESSAVG: 3378600 645.881 78.4901 16.7391 87.136 394.305 -64.5603 5.60548 -53.9617 -986.387 ENERGY: 3378600 6444.5656 12263.4048 5072.2863 246.3853 -112863.5562 1042.5320 0.5861 0.0000 35076.5303 -52717.2657 307.3187 -87793.7960 -52527.6786 309.2040 -12044.0199 54.5566 457602.8093 20.8400 17.9330 SMD 3378700 -19.5747 -9.01253 -28.8144 0 -0 28.1671 PRESSURE: 3378700 -11581.7 50.1118 112.579 50.1118 -11976.3 94.2562 103.325 84.6939 -12842.5 GPRESSURE: 3378700 1033.12 182.788 62.758 -46.0537 330.456 -6.81701 -7.69532 -43.1763 -794.751 PRESSAVG: 3378700 589.98 104.396 43.9938 104.396 457.534 51.9236 36.3624 46.8313 -1093.82 GPRESSAVG: 3378700 595.986 108.423 40.8676 96.2658 450.03 57.8919 46.2997 38.6052 -1086.4 ENERGY: 3378700 6414.9276 12017.8176 5044.6575 240.3944 -113253.9479 1295.8548 0.8326 0.0000 35521.2432 -52718.2201 311.2150 -88239.4633 -52532.5633 309.0505 -12133.5018 189.6089 456558.3533 -15.4368 -13.4622 SMD 3378800 -18.6635 -9.11724 -29.069 0 -0 45.7862 PRESSURE: 3378800 -11675.4 -4.91337 -2.73056 -4.91337 -11922.7 310.93 -13.1763 292.987 -13589.4 GPRESSURE: 3378800 421.956 -64.2609 -190.07 -234.491 283.141 349.377 -118.862 -14.3349 -1585.16 PRESSAVG: 3378800 688.904 153.409 -48.3616 153.409 488.325 84.8081 -59.4782 70.8563 -1125.98 GPRESSAVG: 3378800 678.271 160.355 -52.5126 141.001 491.272 87.7544 -53.5629 64.0127 -1124.72 ENERGY: 3378800 6395.2321 12259.8285 5067.8675 244.1168 -112940.0213 1038.8460 1.1685 0.0000 35226.4432 -52706.5186 308.6322 -87932.9619 -52512.1679 309.4723 -12395.7933 -293.3541 457007.8227 17.0822 14.9418 SMD 3378900 -17.9496 -9.09166 -28.9112 0 -0 34.7507 PRESSURE: 3378900 -11875.8 215.407 101.773 215.407 -11877.3 84.8156 101.154 66.8833 -13162.2 GPRESSURE: 3378900 377.499 -206.786 -118.095 -1.5616 298.209 33.495 -85.9214 -77.0387 -826.994 PRESSAVG: 3378900 588.235 60.9832 2.36875 60.9832 423.728 -31.1322 -2.81818 -48.3041 -1069.2 GPRESSAVG: 3378900 591.222 52.1292 7.04094 79.2891 423.219 -29.577 -17.3357 -40.52 -1069.99 ENERGY: 3378900 6496.0124 12105.6512 4990.3603 254.1243 -112943.5896 1150.0235 1.1757 0.0000 35288.9233 -52657.3189 309.1796 -87946.2423 -52475.8856 309.3747 -12305.0997 -50.4286 456477.2478 -19.0804 -18.5168 SMD 3379000 -17.9377 -9.20063 -29.1044 0 -0 48.1104 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3379000 -10912.7 624.304 54.6218 624.304 -11584.1 203.124 50.8141 185.746 -12660.9 GPRESSURE: 3379000 1031.68 123.154 -98.0383 104.815 682.966 277.209 65.0597 18.2243 -392.763 PRESSAVG: 3379000 713.604 135.827 76.746 135.827 424.165 -55.332 76.7629 -71.5685 -1080.84 GPRESSAVG: 3379000 713.045 136.596 71.6829 129.465 428.856 -55.2237 92.2945 -64.5052 -1076.2 TIMING: 3379000 CPU: 78632.3, 0.023252/step Wall: 78632.3, 0.023252/step, 16.9287 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3379000 6271.9352 12377.6922 5036.5621 251.8946 -113415.0264 1430.1063 1.1365 0.0000 35279.7789 -52765.9207 309.0995 -88045.6996 -52573.7009 309.7493 -11719.2067 440.6262 455009.4144 18.9779 21.9017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3379000 WRITING COORDINATES TO DCD FILE AT STEP 3379000 WRITING COORDINATES TO RESTART FILE AT STEP 3379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3379000 FINISHED WRITING RESTART VELOCITIES SMD 3379100 -18.0569 -9.41775 -29.4807 0 -0 74.1853 PRESSURE: 3379100 -11876 471.723 197.101 471.723 -12295.8 134.723 193.092 115.693 -12975.3 GPRESSURE: 3379100 355.535 224.631 112.548 194.327 242.301 28.8297 235.744 -54.4362 -883.103 PRESSAVG: 3379100 702.504 156.092 82.0733 156.092 406.216 7.69985 80.0881 -10.292 -1107.81 GPRESSAVG: 3379100 704.687 153.904 89.7247 169.22 400.043 5.23291 69.8895 -15.7126 -1115.14 ENERGY: 3379100 6320.8953 12349.9139 5116.0436 240.6947 -113055.9178 985.6432 2.3677 0.0000 35289.8341 -52750.5254 309.1876 -88040.3595 -52564.5621 310.1058 -12382.3765 -95.0891 455159.0522 0.3047 -3.4716 SMD 3379200 -18.5108 -9.23898 -29.5664 0 -0 80.0691 PRESSURE: 3379200 -11674.4 199.27 139.293 199.27 -11921.1 194.022 135.323 179.178 -13022.1 GPRESSURE: 3379200 506.433 -32.1416 49.2972 121.71 526.667 107.747 159.701 -51.4988 -816.07 PRESSAVG: 3379200 650.263 113.883 123.782 113.883 496.661 27.7506 121.202 12.0201 -1122.02 GPRESSAVG: 3379200 648.827 118.458 128.718 118.093 499.268 30.3619 115.708 15.2699 -1116.09 ENERGY: 3379200 6286.0223 12398.8828 5049.4508 235.1468 -113311.3843 1059.6703 2.4858 0.0000 35398.0867 -52881.6388 310.1360 -88279.7255 -52693.6573 309.2806 -12205.8949 72.3431 454864.8236 8.3009 10.6679 SMD 3379300 -18.7952 -9.28995 -29.8018 0 -0 96.3509 PRESSURE: 3379300 -11639.5 228.111 -164.141 228.111 -11776.8 343.96 -156.036 336.56 -12987.7 GPRESSURE: 3379300 736.468 264.251 -203.132 199.651 539.465 123.462 -148.956 132.666 -924.616 PRESSAVG: 3379300 584.604 129.205 118.548 129.205 405.686 140.566 123.49 130.436 -995.961 GPRESSAVG: 3379300 590.343 132.763 101.267 122.343 406.189 134.298 132.202 127.625 -999.127 ENERGY: 3379300 6414.5676 12209.6760 5081.9141 248.7335 -113624.7959 1410.7696 1.7505 0.0000 35410.8695 -52846.5151 310.2480 -88257.3846 -52658.7289 309.7873 -12134.6585 117.1057 455196.5316 -1.8904 -0.8650 SMD 3379400 -18.767 -9.46737 -29.8433 0 -0 99.1649 PRESSURE: 3379400 -11832.4 28.4666 -38.5834 28.4666 -11852.6 377.67 -34.0646 360.067 -13143.3 GPRESSURE: 3379400 336.393 95.1668 -76.6931 87.9334 430.39 324.165 -53.3871 325.725 -1035.6 PRESSAVG: 3379400 676.034 62.0908 27.9017 62.0908 533.004 117.843 30.85 106.537 -1132.47 GPRESSAVG: 3379400 670.994 73.4748 33.9794 51.456 533.161 117.902 34.9544 110.181 -1128.75 ENERGY: 3379400 6438.2930 12226.8867 5061.2711 237.6686 -113287.0140 1194.1768 1.8155 0.0000 35437.7091 -52689.1932 310.4832 -88126.9023 -52502.1844 309.6887 -12276.1227 -89.6054 456029.2357 25.5235 25.1361 SMD 3379500 -18.5246 -9.40449 -29.7801 0 -0 94.7055 PRESSURE: 3379500 -11431.2 54.9999 81.9843 54.9999 -11900.1 296.615 90.6734 280.623 -13102.7 GPRESSURE: 3379500 649.217 65.4529 -65.4284 -56.8345 399.33 236.145 -29.6489 334.759 -1080.28 PRESSAVG: 3379500 596.891 67.6493 -44.9604 67.6493 576.987 121.938 -38.5134 103.479 -1142.26 GPRESSAVG: 3379500 597.767 51.7719 -39.4025 76.0023 569.4 110.687 -43.2041 96.3627 -1138.97 ENERGY: 3379500 6413.3546 12337.1941 5037.6630 255.3722 -113242.9993 1098.3711 1.9639 0.0000 35372.9805 -52726.0997 309.9161 -88099.0802 -52543.9489 310.7790 -12144.6719 -10.5785 456158.2928 10.5381 9.3986 SMD 3379600 -18.5475 -9.25289 -29.7791 0 -0 94.5658 PRESSURE: 3379600 -11138.7 -2.5577 293.854 -2.5577 -11324.3 172.576 298.14 165.59 -13000.3 GPRESSURE: 3379600 1096.63 4.20714 165.712 -131.055 896.888 185.155 148.558 217.687 -991.163 PRESSAVG: 3379600 681.19 192.368 25.958 192.368 558.331 181.605 33.9652 169.411 -1224.99 GPRESSAVG: 3379600 686.668 197.509 22.2477 194.598 564.175 197.261 34.7678 170.119 -1227.24 ENERGY: 3379600 6400.2120 12285.7881 5032.5164 239.0977 -113384.7516 1358.1430 2.0469 0.0000 35377.6779 -52689.2697 309.9572 -88066.9476 -52507.4173 310.3217 -11821.1314 334.1198 455544.7544 4.8436 7.8685 SMD 3379700 -18.9363 -8.81045 -29.3801 0 -0 66.7768 PRESSURE: 3379700 -11329.4 523.374 -202.606 523.374 -11396.9 80.4916 -189.193 72.1991 -13282 GPRESSURE: 3379700 832.899 344.916 -243.768 311.536 618.944 196.441 -416.209 219.781 -1001.74 PRESSAVG: 3379700 610.589 118.436 -28.4617 118.436 476.671 153.058 -23.3833 143.451 -1149.03 GPRESSAVG: 3379700 607.427 114.448 -23.457 108.476 473.161 148.713 -25.4464 145.432 -1149.43 ENERGY: 3379700 6336.2442 12298.2168 5024.1297 257.0240 -113325.7294 1226.7692 2.0165 0.0000 35526.8002 -52654.5289 311.2637 -88181.3290 -52463.4627 310.5587 -12002.7928 150.0359 456429.2006 -20.5908 -22.9469 SMD 3379800 -19.0463 -8.97298 -29.5922 0 -0 81.4434 PRESSURE: 3379800 -11924.8 211.169 -139.363 211.169 -11869.2 217.76 -120.461 221.312 -13900.9 GPRESSURE: 3379800 380.614 135.87 -202.142 76.722 445.226 325.029 -184.339 185.744 -1662.37 PRESSAVG: 3379800 765.283 82.0402 -25.6095 82.0402 481.197 42.1931 -9.73687 38.5857 -1167.49 GPRESSAVG: 3379800 766.094 76.922 -27.1822 86.1701 487.501 41.7499 -5.29004 22.5809 -1167.36 ENERGY: 3379800 6396.8195 12243.3788 5010.3150 239.8410 -113066.7226 1089.1631 2.1111 0.0000 35377.5064 -52707.5877 309.9557 -88085.0941 -52516.3322 309.9527 -12564.9288 -278.8437 456564.0445 26.3312 28.7458 SMD 3379900 -18.7267 -8.73702 -29.2298 0 -0 56.1944 PRESSURE: 3379900 -11942.8 103.015 -58.0565 103.015 -12202.6 -222.055 -53.5495 -221.706 -13238.1 GPRESSURE: 3379900 423.858 95.2862 105.605 93.2184 2.19704 -184.505 41.3616 -216.053 -1314.13 PRESSAVG: 3379900 679.233 25.8788 6.87303 25.8788 452.488 110.71 18.5675 112.719 -1078.57 GPRESSAVG: 3379900 675.624 27.2747 10.3724 31.7318 458.122 109.791 14.0518 124.455 -1083.09 ENERGY: 3379900 6479.0490 12366.3023 5028.5647 238.8751 -113179.1577 1172.8325 1.1558 0.0000 35144.6181 -52747.7601 307.9153 -87892.3782 -52565.1601 309.8863 -12461.1755 -296.0266 456210.4121 17.7161 16.8851 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3380000 -18.8887 -8.72418 -29.1479 0 -0 50.4346 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3380000 -11980.2 362.609 -268.472 362.609 -11680.5 -181.542 -278.64 -192.102 -13728.5 GPRESSURE: 3380000 617.903 111.679 -130.268 -63.1236 465.974 -159.44 -95.6039 -158.626 -1469.47 PRESSAVG: 3380000 766.325 69.3037 48.7633 69.3037 476.982 34.6949 41.8623 29.0012 -1246.14 GPRESSAVG: 3380000 762.481 74.2698 45.2243 68.6103 475.646 36.7673 40.4074 33.9063 -1246.19 TIMING: 3380000 CPU: 78655.6, 0.0232532/step Wall: 78655.6, 0.0232532/step, 16.9232 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380000 6462.6096 12168.6104 5011.3218 246.3503 -113371.9035 1156.9464 1.1805 0.0000 35585.9305 -52738.9540 311.7818 -88324.8845 -52554.2756 310.5149 -12463.0644 -128.5294 455292.8080 -0.9437 -2.6880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3380000 WRITING COORDINATES TO DCD FILE AT STEP 3380000 WRITING COORDINATES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART VELOCITIES SMD 3380100 -19.4685 -8.68257 -29.2878 0 -0 60.0843 PRESSURE: 3380100 -11277.6 347.081 -5.06133 347.081 -11421.6 53.2457 -28.8034 42.2936 -13025 GPRESSURE: 3380100 974.201 347.167 103.641 94.6001 719.004 20.8956 75.1117 38.7548 -654.768 PRESSAVG: 3380100 736.501 126.085 1.76576 126.085 470.053 25.3008 -13.1844 15.1804 -1191.01 GPRESSAVG: 3380100 739.045 131.914 2.42359 117.563 460.428 30.4326 -11.4926 5.24247 -1183.11 ENERGY: 3380100 6439.3458 12292.6482 5089.2724 242.0673 -113469.2838 1294.8111 2.1043 0.0000 35403.7377 -52705.2970 310.1855 -88109.0348 -52518.2251 310.9999 -11908.0824 346.1460 454435.5161 5.1814 5.4560 SMD 3380200 -19.7085 -8.65844 -29.1925 0 -0 53.3918 PRESSURE: 3380200 -11295.6 353.122 -218.536 353.122 -11865.6 91.418 -228.376 86.727 -12743.2 GPRESSURE: 3380200 784.202 268.475 -14.276 195.009 327.321 243.606 65.9179 150.531 -709.706 PRESSAVG: 3380200 701.63 101.512 1.11961 101.512 483.946 16.7049 -14.1151 9.14648 -1265.69 GPRESSAVG: 3380200 708.548 91.4297 3.95995 107.304 490.993 9.32853 -12.5155 25.8114 -1267.21 ENERGY: 3380200 6409.6837 12258.8461 5076.2632 239.6862 -113385.2721 1193.5559 0.8442 0.0000 35540.8653 -52665.5275 311.3870 -88206.3928 -52476.3607 310.9550 -11968.1623 133.9388 454984.4065 -26.7036 -22.5552 LDB: ============= START OF LOAD BALANCING ============== 78704.7 LDB: ============== END OF LOAD BALANCING =============== 78704.7 SMD 3380300 -19.3812 -8.69783 -29.1225 0 -0 48.4598 PRESSURE: 3380300 -10739.4 118.337 -245.998 118.337 -11652.4 -1.69782 -251.08 0.172213 -13604.5 GPRESSURE: 3380300 1217.21 79.1883 8.12901 -51.5721 565.456 176.581 -104.292 131.31 -1285.41 PRESSAVG: 3380300 815.246 41.9965 22.4033 41.9965 507.061 50.6035 11.2343 49.2716 -1286.16 GPRESSAVG: 3380300 810.913 38.7391 22.0042 45.8711 511.602 54.145 0.636113 34.4357 -1290.11 ENERGY: 3380300 6405.4837 12392.5486 5072.6497 249.8415 -113336.8814 1270.3166 1.0063 0.0000 35337.7034 -52607.3315 309.6070 -87945.0349 -52419.9913 310.3317 -11998.7684 165.7515 455276.5544 12.0494 10.8007 LDB: ============= START OF LOAD BALANCING ============== 78707 LDB: TIME 78707 LOAD: AVG 1.53999 MAX 1.57737 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25843 LDB: TIME 78707 LOAD: AVG 1.53999 MAX 1.57737 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25843 LDB: ============== END OF LOAD BALANCING =============== 78707 SMD 3380400 -19.282 -8.33663 -29.2046 0 -0 54.0976 PRESSURE: 3380400 -11638.3 -72.1222 -156.243 -72.1222 -11729.7 -322.456 -155.049 -323.329 -13065.9 GPRESSURE: 3380400 762.453 44.2749 -138.488 -160.777 205.726 -122.807 -230.076 -38.1438 -845.955 PRESSAVG: 3380400 792.163 93.2004 31.3798 93.2004 384.758 -26.935 29.4801 -27.9882 -1201.83 GPRESSAVG: 3380400 799.073 110.732 39.1339 83.2663 380.011 -27.3401 28.7842 -24.936 -1196.1 ENERGY: 3380400 6395.1480 12371.0060 5078.6708 258.6879 -113000.9523 1027.6873 0.7817 0.0000 35128.8491 -52740.1215 307.7771 -87868.9706 -52555.0594 310.4403 -12144.6304 40.7413 455421.2608 -8.3048 -5.6720 SMD 3380500 -19.2934 -8.6137 -28.94 0 -0 35.6409 PRESSURE: 3380500 -11269.7 -105.64 -174.271 -105.64 -11923.2 -57.0888 -176.187 -48.9111 -13260 GPRESSURE: 3380500 943.179 125.183 23.6461 97.7301 244.381 160.261 -216.645 27.4596 -1302.22 PRESSAVG: 3380500 747.813 50.7432 -42.5683 50.7432 505.689 -9.98232 -46.1584 -9.18134 -1208.69 GPRESSAVG: 3380500 748.78 44.3246 -51.6161 56.9775 496.021 -2.4678 -41.9247 -11.8152 -1208.15 ENERGY: 3380500 6397.5469 12267.3990 5056.4157 247.0255 -113181.3481 1106.2309 0.9916 0.0000 35384.8814 -52720.8570 310.0203 -88105.7384 -52535.0598 310.1893 -12150.9725 -38.2214 455197.5685 14.9363 12.2179 SMD 3380600 -19.696 -8.65754 -29.1214 0 -0 48.176 PRESSURE: 3380600 -12206.3 145.968 98.2647 145.968 -11616.2 -192.666 78.0601 -192.307 -13812.5 GPRESSURE: 3380600 366.462 221.845 163.351 240.439 775.858 -89.8379 82.7241 25.8755 -1625.36 PRESSAVG: 3380600 701.634 22.7895 -2.39334 22.7895 444.834 -85.1121 -14.1038 -81.2927 -1188.26 GPRESSAVG: 3380600 693.636 16.6931 -6.28624 27.2248 456.083 -96.8854 -11.5475 -67.4938 -1194.17 ENERGY: 3380600 6437.9760 12182.7066 5048.3648 254.9535 -113223.4301 1070.6126 0.9893 0.0000 35522.9806 -52704.8466 311.2303 -88227.8272 -52518.3375 310.6809 -12545.0182 -161.0117 454892.6673 -13.9294 -14.8157 SMD 3380700 -19.5224 -8.75886 -29.1354 0 -0 49.0823 PRESSURE: 3380700 -11680.3 -268.804 -301.738 -268.804 -11862.3 -10.4889 -305.166 -12.5317 -13626.9 GPRESSURE: 3380700 623.523 -213.803 63.5452 -182.497 315.696 -93.9316 -77.7712 -37.8829 -1451.88 PRESSAVG: 3380700 638.015 94.6481 -78.8184 94.6481 599.027 42.6721 -87.5365 43.848 -1140.44 GPRESSAVG: 3380700 637.623 93.3563 -73.9586 91.704 594.321 50.745 -97.9164 33.8116 -1137.88 ENERGY: 3380700 6392.5445 12220.4435 5033.0037 252.9742 -113419.0094 1232.2166 1.0528 0.0000 35495.2520 -52791.5221 310.9873 -88286.7741 -52608.3050 310.8844 -12389.8780 -170.8869 454339.1467 32.1991 31.3546 SMD 3380800 -19.3043 -8.49076 -28.9306 0 -0 34.7832 PRESSURE: 3380800 -11207.7 26.6972 -250.59 26.6972 -11155.4 91.7448 -249.872 85.0786 -13471.1 GPRESSURE: 3380800 947.239 -30.5847 -120.957 117.331 729.468 218.209 -157.854 188.427 -1254.63 PRESSAVG: 3380800 690.25 -36.624 -86.785 -36.624 549.692 84.6663 -88.1915 78.7365 -1229.68 GPRESSAVG: 3380800 691.009 -40.8936 -88.7775 -34.2781 547.64 77.264 -81.0878 79.791 -1230.84 ENERGY: 3380800 6352.3766 12228.7401 5011.6012 249.8840 -113769.8826 1400.3756 0.5683 0.0000 35703.0008 -52823.3360 312.8075 -88526.3368 -52636.5388 311.2564 -11944.7027 140.6914 454261.9192 3.4201 2.6018 SMD 3380900 -19.2256 -8.61753 -29.3745 0 -0 65.5537 PRESSURE: 3380900 -11293.3 -54.5345 183.714 -54.5345 -11410.9 101.439 183.975 102.233 -13306.7 GPRESSURE: 3380900 959.822 -11.5629 106.135 -153.808 887.123 133.249 6.99311 -27.7719 -971.084 PRESSAVG: 3380900 700.003 -53.4568 -75.743 -53.4568 465.972 -102.975 -77.0469 -108.166 -1262.68 GPRESSAVG: 3380900 705.248 -46.7627 -75.8229 -47.874 471.079 -102.05 -81.6 -111.213 -1267.28 ENERGY: 3380900 6379.4107 12171.2724 5098.9757 243.8032 -113426.2406 1311.0844 0.2698 0.0000 35417.0232 -52804.4013 310.3019 -88221.4245 -52616.2412 310.4513 -12003.6059 291.9538 454670.2368 -32.2352 -30.3181 SMD 3381000 -19.3256 -9.33578 -29.4384 0 -0 69.924 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3381000 -11238.8 -258.129 -140.526 -258.129 -11818.5 -169.458 -138.543 -166.268 -13324.2 GPRESSURE: 3381000 736.066 -120.596 0.0761173 -90.2764 282.371 -183.387 -52.7028 -231.831 -1122.13 PRESSAVG: 3381000 638.24 -48.9573 -59.7057 -48.9573 488.483 -19.6935 -61.0222 -19.616 -1136.76 GPRESSAVG: 3381000 637.737 -40.8818 -75.8552 -56.0394 492.728 -27.5934 -55.486 -11.6103 -1137.41 TIMING: 3381000 CPU: 78679, 0.023434/step Wall: 78679, 0.023434/step, 17.0482 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3381000 6342.9058 12402.1092 4996.1550 237.8145 -113249.2374 1152.6693 0.0447 0.0000 35244.2836 -52873.2555 308.7885 -88117.5391 -52684.3582 309.9643 -12127.1610 -34.5632 455347.8761 -3.3466 -2.3159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3381000 WRITING COORDINATES TO DCD FILE AT STEP 3381000 WRITING COORDINATES TO RESTART FILE AT STEP 3381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3381000 FINISHED WRITING RESTART VELOCITIES SMD 3381100 -19.8406 -9.05593 -29.4966 0 -0 73.9002 PRESSURE: 3381100 -11661.8 -314.628 58.9133 -314.628 -11738.2 -380.803 56.156 -388.127 -12954 GPRESSURE: 3381100 735.401 -196.268 111.405 -157.289 535.873 -261.008 -29.5592 -318.366 -929.508 PRESSAVG: 3381100 735.033 -76.4933 -82.9231 -76.4933 463.425 -54.3339 -80.1614 -56.6604 -1127.58 GPRESSAVG: 3381100 721.75 -93.097 -76.7224 -71.2175 464.22 -43.9818 -75.894 -64.8826 -1121.72 ENERGY: 3381100 6453.8308 12186.1398 5064.0188 257.8189 -113406.1969 1232.5261 0.2243 0.0000 35218.8225 -52992.8155 308.5654 -88211.6381 -52807.3150 309.9998 -12117.9806 113.9220 454736.1296 23.6262 21.4182 SMD 3381200 -19.7244 -9.14291 -29.1454 0 -0 49.4295 PRESSURE: 3381200 -12162.9 -158.717 -143.08 -158.717 -12014.3 -180.039 -150.397 -194.767 -13444 GPRESSURE: 3381200 303.392 2.10922 -155.403 -43.5468 235.393 26.3284 -82.819 27.3703 -1384.74 PRESSAVG: 3381200 608.492 19.1391 -188.001 19.1391 463.796 -11.5814 -190.962 -23.1523 -1141.59 GPRESSAVG: 3381200 629.86 22.3199 -188.191 5.40869 445.6 -10.8008 -197.65 -16.6584 -1145.39 ENERGY: 3381200 6505.1974 12158.4120 5067.0173 262.5944 -113308.9809 1088.4008 0.8613 0.0000 35168.6557 -53057.8420 308.1259 -88226.4977 -52870.0350 309.2383 -12540.4056 -281.9834 455219.6347 -23.1004 -23.3101 SMD 3381300 -19.5861 -8.77008 -29.1859 0 -0 52.1689 PRESSURE: 3381300 -11410.5 -80.4546 -89.0483 -80.4546 -11954.2 -349.114 -88.4535 -356.406 -13335.4 GPRESSURE: 3381300 681.366 94.3559 10.0198 96.3473 454.257 -198.447 -118.971 -341.871 -1575.79 PRESSAVG: 3381300 760.96 12.33 -128.348 12.33 385.839 -104.492 -134.577 -120.101 -1052.38 GPRESSAVG: 3381300 755.688 12.9935 -128.878 20.4185 394.75 -108.695 -125.024 -119.07 -1043.28 ENERGY: 3381300 6371.9419 12241.6597 5023.2983 241.7100 -113573.3515 1341.3176 0.1607 0.0000 35267.6150 -53085.6483 308.9929 -88353.2632 -52893.3259 309.4670 -12233.3786 -146.7225 455317.8636 31.4719 35.7179 SMD 3381400 -19.6982 -8.73271 -29.1856 0 -0 52.0802 PRESSURE: 3381400 -11522.8 7.79553 48.1322 7.79553 -12133.1 -67.149 44.8701 -74.8339 -13302.1 GPRESSURE: 3381400 422.494 85.5773 136.375 53.032 45.0025 -190.427 51.7715 -118.169 -1333.04 PRESSAVG: 3381400 816.218 44.1341 35.6097 44.1341 372.517 -30.5446 35.2169 -36.5774 -1102.99 GPRESSAVG: 3381400 805.196 49.37 42.4637 43.4625 373.146 -43.8988 30.5677 -38.2708 -1110.95 ENERGY: 3381400 6383.0970 12173.0975 5062.3546 247.6415 -113191.2389 1143.5598 0.5043 0.0000 35094.0538 -53086.9304 307.4723 -88180.9842 -52903.5992 308.9532 -12319.3137 -288.5157 455762.8173 28.5814 22.4657 SMD 3381500 -19.0397 -8.97823 -29.0114 0 -0 39.9101 PRESSURE: 3381500 -11065.2 120.145 -443.878 120.145 -11563.3 -203.642 -448.078 -213.132 -12500.8 GPRESSURE: 3381500 1140.14 -41.0501 -415.643 164.63 454.146 -260.087 -275.972 -243.049 -521.395 PRESSAVG: 3381500 620.667 5.71124 -48.963 5.71124 397.822 32.0318 -54.6968 26.3905 -1025.05 GPRESSAVG: 3381500 626.45 4.25732 -44.3805 1.47739 403.424 44.9391 -51.2169 25.0504 -1018.21 ENERGY: 3381500 6362.0072 12135.3491 5064.0746 279.1951 -113516.3183 1427.1534 0.5382 0.0000 35245.4260 -53002.5746 308.7985 -88248.0006 -52816.9106 308.4894 -11709.7407 357.6314 454491.2058 -2.1879 3.8893 SMD 3381600 -18.7871 -9.15785 -28.9975 0 -0 38.8755 PRESSURE: 3381600 -11803 102.601 -215.284 102.601 -11176 -132.638 -216.148 -145.021 -12942.5 GPRESSURE: 3381600 435.551 104.137 -225.899 191.028 682.908 -286.69 -186.995 -141.889 -841.687 PRESSAVG: 3381600 606.612 96.2888 13.2964 96.2888 477.1 -54.0745 16.7517 -66.3273 -1102.36 GPRESSAVG: 3381600 610.758 93.012 16.5165 96.6031 472.39 -62.535 14.45 -66.6284 -1100.11 ENERGY: 3381600 6348.1341 12124.8775 5099.5073 243.8778 -113383.3147 1364.2424 0.6956 0.0000 35224.0626 -52977.9175 308.6113 -88201.9801 -52795.1970 309.0040 -11973.8183 92.2571 454608.8370 -6.2164 -5.6530 SMD 3381700 -18.9703 -9.65341 -29.0306 0 -0 41.1066 PRESSURE: 3381700 -11974.4 -70.1325 224.17 -70.1325 -11840.2 -187.941 219.838 -204.197 -13047.4 GPRESSURE: 3381700 510.053 139.503 166.946 145.295 638.63 9.83673 209.674 -173.285 -1000.26 PRESSAVG: 3381700 564.87 58.9544 31.9232 58.9544 527.402 -0.38951 29.7651 -16.8071 -1088.44 GPRESSAVG: 3381700 561.118 66.8319 28.5403 70.043 527.446 14.6315 22.9756 -18.5875 -1088.84 ENERGY: 3381700 6328.6323 12188.0472 5036.8020 239.6833 -113212.3601 1175.5108 1.1269 0.0000 35334.0365 -52908.5212 309.5749 -88242.5577 -52717.6353 308.7955 -12287.3174 49.4737 455584.0181 1.2771 -0.0922 SMD 3381800 -18.5159 -9.76536 -29.1379 0 -0 48.4875 PRESSURE: 3381800 -11364.8 281.689 -3.48015 281.689 -11186 -80.0128 -9.38528 -94.2353 -13107.1 GPRESSURE: 3381800 1148.74 196.59 272.406 342.334 1094.32 -27.6896 -22.9234 -142.577 -1037.72 PRESSAVG: 3381800 523.072 212.987 6.51455 212.987 512.18 1.46946 3.63407 -13.467 -998.038 GPRESSAVG: 3381800 517.62 203.312 0.847022 210.37 524.293 -0.032621 13.3106 -10.2928 -997.071 ENERGY: 3381800 6394.4851 12159.8929 5101.4924 258.3311 -113628.0350 1535.8099 1.8956 0.0000 35251.7704 -52924.3576 308.8541 -88176.1280 -52739.9724 308.8708 -11885.9606 401.7802 455880.3396 12.4048 14.9473 SMD 3381900 -18.5572 -9.30267 -28.9309 0 -0 34.0366 PRESSURE: 3381900 -11875.9 -147.271 -333.374 -147.271 -11987.4 -34.0278 -342.462 -46.2671 -12384.9 GPRESSURE: 3381900 620.023 -12.3359 -140.277 153.468 389.677 -7.41273 -354.591 -10.5126 -498.227 PRESSAVG: 3381900 604.586 123.646 -85.6869 123.646 547.822 2.16025 -91.2409 -13.2118 -1167.12 GPRESSAVG: 3381900 605.954 127.61 -84.6086 118.954 536.577 2.78477 -95.6532 -21.0443 -1172.63 ENERGY: 3381900 6366.3923 12181.1905 5033.6939 254.3620 -113438.7319 1438.1870 1.7542 0.0000 35272.1148 -52891.0372 309.0323 -88163.1520 -52701.6084 309.9111 -12082.7461 170.4908 455489.5846 -4.9042 -10.0328 SMD 3382000 -18.7493 -9.05667 -28.6938 0 -0 17.4981 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3382000 -11936.7 426.716 63.6016 426.716 -11626.6 -15.0768 59.3412 -29.4739 -13038.9 GPRESSURE: 3382000 352.105 235.962 2.56798 280.993 362.93 12.1512 -47.8925 108.226 -1108.57 PRESSAVG: 3382000 572.324 174.465 -60.5823 174.465 563.025 111.752 -65.3256 99.8879 -1117.8 GPRESSAVG: 3382000 570.906 170.306 -62.4128 161.256 554.536 107.612 -75.4563 103.563 -1119.61 TIMING: 3382000 CPU: 78702.3, 0.0233154/step Wall: 78702.3, 0.0233154/step, 16.9555 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3382000 6425.9059 12279.7757 5029.0521 262.6784 -112846.1907 1026.2400 1.4871 0.0000 34934.5309 -52886.5205 306.0746 -87821.0514 -52703.9115 309.6702 -12200.7504 -131.1788 456437.6243 5.8488 1.9449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3382000 WRITING COORDINATES TO DCD FILE AT STEP 3382000 WRITING COORDINATES TO RESTART FILE AT STEP 3382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3382000 FINISHED WRITING RESTART VELOCITIES SMD 3382100 -19.085 -9.03902 -28.5717 0 -0 8.94176 PRESSURE: 3382100 -11256.7 152.568 121.136 152.568 -11409 267.79 105.073 256.103 -12369.9 GPRESSURE: 3382100 941.184 149.105 64.3443 101.106 587.395 145.504 88.005 158.756 -402.705 PRESSAVG: 3382100 582.533 157.779 -130.643 157.779 446.72 48.0661 -143.967 36.6068 -1015.2 GPRESSAVG: 3382100 589.16 157.836 -125.129 167.497 447.831 46.0906 -139.74 43.7034 -1011.93 ENERGY: 3382100 6322.0390 12144.8183 5001.7256 245.3574 -112673.1106 1026.4586 2.7713 0.0000 35096.4145 -52833.5260 307.4930 -87929.9405 -52648.2082 308.7539 -11678.5387 375.2914 455569.1249 4.6838 8.3530 SMD 3382200 -19.4492 -8.44605 -28.2204 0 0 -15.5356 PRESSURE: 3382200 -11547.4 412.497 -26.8288 412.497 -11772.9 684.639 -47.825 679.589 -13731.3 GPRESSURE: 3382200 345.577 174.682 -138.369 256.639 187.101 385.577 -229.734 408.514 -1735.03 PRESSAVG: 3382200 596.732 120.74 21.9266 120.74 504.083 181.475 1.08894 172.825 -1111.51 GPRESSAVG: 3382200 603.177 118.162 18.7946 127.24 505.85 179.296 4.1006 165.403 -1111.32 ENERGY: 3382200 6481.1237 12228.4744 5068.5083 247.9593 -113244.3354 1109.7202 2.7211 0.0000 35138.6135 -52967.2149 307.8627 -88105.8283 -52780.3724 308.8446 -12350.5404 -400.7845 455420.5777 -3.5645 -0.7643 SMD 3382300 -19.5376 -8.14379 -28.2096 0 0 -16.3553 PRESSURE: 3382300 -11151.9 12.4236 318.276 12.4236 -11100.6 182.633 303.658 179.676 -12912.3 GPRESSURE: 3382300 1413.59 115.935 286.539 -48.9072 1033.82 -70.6705 115.954 164.124 -662.351 PRESSAVG: 3382300 601.014 137.312 61.7676 137.312 554.651 216.441 44.4152 211.121 -1132.46 GPRESSAVG: 3382300 598.067 145.049 65.6572 134.311 562.91 205.592 46.0278 219.123 -1127.59 ENERGY: 3382300 6385.2362 12029.0880 5015.6432 246.6685 -113080.2470 1179.3300 0.9427 0.0000 35168.1685 -53055.1697 308.1216 -88223.3383 -52866.5898 308.3665 -11721.5997 595.0190 454408.6821 7.7338 11.1278 SMD 3382400 -19.1301 -8.66947 -28.1923 0 0 -17.6275 PRESSURE: 3382400 -12167.4 183.304 181.734 183.304 -11912.4 183.773 183.626 172.408 -13579.2 GPRESSURE: 3382400 565.188 50.5595 -53.0753 -52.3794 263.347 -80.7816 -8.88479 87.0696 -1170.47 PRESSAVG: 3382400 708.698 95.0863 160.348 95.0863 517.359 237.986 152.229 232.45 -1198.39 GPRESSAVG: 3382400 712.739 92.5105 156.346 93.9541 512.347 250.131 147.508 230.079 -1197.81 ENERGY: 3382400 6358.9884 12174.2678 5037.6902 232.6596 -113073.9225 1133.8289 0.3379 0.0000 35185.7296 -52950.4201 308.2755 -88136.1497 -52758.0783 308.8029 -12553.0005 -113.9781 454988.2811 9.2218 9.0934 SMD 3382500 -19.554 -8.43455 -28.3219 0 0 -8.6937 PRESSURE: 3382500 -12093.8 131.569 289.323 131.569 -11931 423.897 302.449 412.481 -13750.8 GPRESSURE: 3382500 483.493 -76.7478 154.688 59.6246 534.495 136.524 356.24 201.663 -1395.01 PRESSAVG: 3382500 661.316 91.9017 96.0247 91.9017 500.708 198.659 104.483 189.347 -1210.03 GPRESSAVG: 3382500 654.756 90.7484 94.3277 89.0512 500.141 189.136 99.2838 180.565 -1220.27 ENERGY: 3382500 6321.7035 12172.5852 5043.3389 238.4541 -113373.7960 1303.2682 0.6820 0.0000 35311.4526 -52982.3114 309.3770 -88293.7641 -52796.2320 309.2490 -12591.8799 -125.6747 454819.2665 -16.0014 -21.7896 SMD 3382600 -19.4316 -8.72596 -28.5092 0 -0 4.24945 PRESSURE: 3382600 -11484.5 284.743 929.177 284.743 -11889.3 351.566 928.341 345.1 -13043.8 GPRESSURE: 3382600 1010.45 34.0498 485.634 122.437 555.039 181.859 680.527 396.665 -944.457 PRESSAVG: 3382600 746.298 80.6547 293.485 80.6547 422.552 98.7513 300.524 87.3758 -1162.87 GPRESSAVG: 3382600 740.691 76.5444 297.748 78.4045 426.28 107.105 296.706 90.2674 -1161.11 ENERGY: 3382600 6335.6428 12225.9438 4999.1560 252.6637 -113284.4014 1200.8703 0.5850 0.0000 35380.0921 -52889.4476 309.9784 -88269.5398 -52699.9936 309.8229 -12139.1658 207.0102 454979.9424 1.9927 1.9535 SMD 3382700 -19.1933 -8.75768 -28.6985 0 -0 17.3359 PRESSURE: 3382700 -11796.2 185.1 704.051 185.1 -11574.2 381.054 707.01 376.964 -13445 GPRESSURE: 3382700 213.886 134.56 163.184 213.381 431.272 75.1983 356.835 259.313 -1295.63 PRESSAVG: 3382700 678.293 119.959 193.237 119.959 542.588 166.023 196.68 164.994 -1186.38 GPRESSAVG: 3382700 683.298 116.785 175.457 131.377 540.445 159.009 207.111 177.008 -1186.68 ENERGY: 3382700 6434.3399 12278.1946 5074.9678 243.2090 -113375.3534 1194.6551 0.3867 0.0000 35282.1082 -52867.4921 309.1199 -88149.6003 -52682.7422 310.1082 -12271.7779 -216.8240 455103.6305 11.5011 12.3539 SMD 3382800 -18.838 -8.61108 -28.764 0 -0 21.817 PRESSURE: 3382800 -11637.7 -73.6164 549.305 -73.6164 -11454.6 183.777 548.132 178.482 -12851.3 GPRESSURE: 3382800 762.574 -239.218 88.7094 -113.997 570.56 43.8194 172.781 130.556 -761.739 PRESSAVG: 3382800 707.703 122.002 253.077 122.002 484.449 -51.725 251.379 -54.9043 -1128.53 GPRESSAVG: 3382800 705.824 130.47 260.882 116.594 479.941 -43.2194 254.889 -53.5457 -1125.63 ENERGY: 3382800 6332.9813 12257.3574 5025.6195 246.9470 -112902.4384 1074.1037 0.4424 0.0000 35247.3563 -52717.6308 308.8154 -87964.9871 -52534.3043 309.8709 -11981.2150 190.4652 456161.4448 21.2058 20.0449 SMD 3382900 -18.8908 -9.07883 -28.6641 0 -0 14.8029 PRESSURE: 3382900 -11723 347.632 398.102 347.632 -11765.9 362.822 402.77 358.35 -13689.2 GPRESSURE: 3382900 620.392 112.025 238.203 466.895 442.085 268.547 302.429 470.968 -1352.61 PRESSAVG: 3382900 854.923 53.5482 185.595 53.5482 330.588 13.5386 187.31 8.55643 -1095.45 GPRESSAVG: 3382900 853.547 52.5838 197.193 47.9595 332.991 12.0822 181.547 -5.68933 -1092.97 ENERGY: 3382900 6292.4430 12358.4235 5045.3991 237.5375 -113386.3504 1384.8998 1.5333 0.0000 35300.5061 -52765.6081 309.2811 -88066.1142 -52572.7117 309.9495 -12392.7144 -96.7099 455109.2549 30.0214 31.1905 SMD 3383000 -19.0111 -9.47493 -28.5398 0 -0 6.09952 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3383000 -10634 112.949 314.599 112.949 -11463.5 290.804 312.542 289.609 -12558.1 GPRESSURE: 3383000 1434.76 205.422 304.633 212.407 992.174 267.334 103.71 291.482 -359.178 PRESSAVG: 3383000 839.309 178.65 202.629 178.65 362.273 105.925 206.077 107.002 -1167.6 GPRESSAVG: 3383000 848.509 175.667 202.767 191.382 367.051 111.496 209.175 111.69 -1176.03 TIMING: 3383000 CPU: 78725.6, 0.0232352/step Wall: 78725.6, 0.0232352/step, 16.8907 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3383000 6345.5068 12277.2075 5028.6081 248.4320 -113637.3113 1798.3221 0.7447 0.0000 35247.5539 -52690.9362 308.8171 -87938.4901 -52508.8735 310.2986 -11551.8563 689.2530 454896.8080 11.3259 13.1764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3383000 WRITING COORDINATES TO DCD FILE AT STEP 3383000 WRITING COORDINATES TO RESTART FILE AT STEP 3383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3383000 FINISHED WRITING RESTART VELOCITIES SMD 3383100 -19.0846 -9.09097 -28.6858 0 -0 16.1774 PRESSURE: 3383100 -11420.4 -278.179 -147.516 -278.179 -11790.3 155.738 -153.972 138.54 -12649.8 GPRESSURE: 3383100 474.623 -216.498 -116.462 -220.742 349.306 178.896 -212.418 244.272 -738.692 PRESSAVG: 3383100 614.788 104.839 212.045 104.839 421.502 87.1401 209.168 79.0378 -1047.88 GPRESSAVG: 3383100 608.342 101.024 201.878 107.764 415.55 81.1532 216.17 85.7086 -1037.7 ENERGY: 3383100 6403.8041 12360.8658 5106.1573 242.8414 -113030.2413 1280.8595 0.9563 0.0000 34981.9795 -52652.7777 306.4903 -87634.7571 -52474.6558 309.1608 -11953.4885 28.4124 456623.2005 -3.8648 -4.6015 SMD 3383200 -18.5824 -9.04623 -29.0022 0 -0 38.0879 PRESSURE: 3383200 -11294.9 119.803 370.86 119.803 -12005.3 151.816 344.327 135.022 -13377.6 GPRESSURE: 3383200 898.018 146.309 428.166 61.6169 334.267 169.059 285.739 51.3343 -1175.31 PRESSAVG: 3383200 674.727 94.7646 128.948 94.7646 389.37 51.7044 108.124 35.8818 -1057.2 GPRESSAVG: 3383200 669.986 96.7062 135.88 87.7656 392.698 61.9158 97.9802 36.9528 -1057.87 ENERGY: 3383200 6344.7031 12227.9165 5050.7725 238.5672 -113087.7635 1274.9440 2.0977 0.0000 35201.6157 -52747.1467 308.4147 -87948.7624 -52562.7654 309.6424 -12225.9183 18.9930 456861.1210 2.2990 1.6040 SMD 3383300 -18.2978 -9.24445 -29.1914 0 -0 51.1665 PRESSURE: 3383300 -11763.7 347.978 -246.541 347.978 -11754.8 -27.3442 -272.768 -37.7656 -12958.9 GPRESSURE: 3383300 873.128 318.849 -183.402 61.8636 419.583 20.4855 16.408 116.003 -1075.77 PRESSAVG: 3383300 717.194 111.469 117.546 111.469 431.04 105.073 94.9786 89.5024 -1115.16 GPRESSAVG: 3383300 724.021 102.51 116.969 98.561 432.271 95.2811 101.296 81.648 -1122.11 ENERGY: 3383300 6317.2282 12103.1375 5055.2386 256.7032 -113235.0869 1249.3698 2.1178 0.0000 35468.8116 -52782.4804 310.7557 -88251.2920 -52601.4143 309.4452 -12159.1215 72.3147 456334.1370 11.0264 11.3949 SMD 3383400 -18.1385 -9.13015 -29.229 0 -0 53.7055 PRESSURE: 3383400 -12118.7 260.038 87.3974 260.038 -11670.4 -14.0992 76.0638 -19.0387 -13307.2 GPRESSURE: 3383400 343.522 314.392 149.656 76.9945 340.552 159.953 118.884 252.767 -1266.44 PRESSAVG: 3383400 697.317 165.49 186.387 165.49 416.115 9.17566 167.138 1.67297 -1131.78 GPRESSAVG: 3383400 703.418 177.792 184.869 176.623 406.191 11.5971 163.532 1.11907 -1131.71 ENERGY: 3383400 6346.6867 12180.9923 5048.3598 238.7828 -113190.6584 1345.9069 0.6269 0.0000 35294.6532 -52734.6498 309.2298 -88029.3030 -52551.6673 309.7065 -12365.4461 -194.1206 457187.6734 -6.1159 -7.3679 SMD 3383500 -17.8729 -9.13917 -29.555 0 -0 76.2846 PRESSURE: 3383500 -11297.2 160.815 384.876 160.815 -11533.3 175.308 372.642 176.507 -13454.7 GPRESSURE: 3383500 927.143 159.792 341.885 160.723 942.531 199.867 282.316 286.169 -1109.79 PRESSAVG: 3383500 619.833 109.862 173.596 109.862 550.832 47.0483 160.519 43.2181 -1092.52 GPRESSAVG: 3383500 610.183 113.79 173.617 109.296 550.104 44.374 159.589 49.6819 -1086.21 ENERGY: 3383500 6357.8912 12299.5346 4982.6854 240.9861 -113213.9858 1263.8520 0.4937 0.0000 35363.8832 -52704.6596 309.8363 -88068.5427 -52510.6799 309.6554 -12095.1069 253.2956 457010.8101 26.0469 24.6935 SMD 3383600 -17.7716 -8.8883 -29.0597 0 -0 41.8026 PRESSURE: 3383600 -11903.3 23.2801 434.101 23.2801 -11373.4 -24.2817 422.444 -32.3371 -13380.8 GPRESSURE: 3383600 257.976 157.138 288.758 -143.722 738.585 70.2237 330.358 -41.6108 -1333.53 PRESSAVG: 3383600 657.031 58.9183 154.09 58.9183 495.925 -75.1365 142.634 -76.1527 -1176.35 GPRESSAVG: 3383600 651.869 55.0927 152.297 57.2241 504.266 -83.409 137.973 -83.862 -1180.1 ENERGY: 3383600 6518.6462 12192.1774 4995.4699 254.3415 -113240.9231 1333.6388 0.9724 0.0000 35296.7139 -52648.9631 309.2479 -87945.6770 -52471.2262 310.1896 -12219.1474 -112.3216 457278.0139 -7.7974 -7.9877 SMD 3383700 -18.248 -9.16412 -29.2002 0 -0 51.4957 PRESSURE: 3383700 -11892.5 -177.693 -24.8019 -177.693 -10967 -223.782 -32.5158 -231.858 -12976.5 GPRESSURE: 3383700 405.31 -172.228 81.0436 -186.131 1023.45 -9.94729 29.1492 38.2622 -983.725 PRESSAVG: 3383700 603.078 -9.17157 198.576 -9.17157 554.018 -10.1972 190.908 -19.2545 -1192.63 GPRESSAVG: 3383700 611.071 -5.84784 194.811 -12.4653 551.14 -3.35932 196.6 -21.9938 -1189.9 ENERGY: 3383700 6444.4693 12193.3833 4995.6385 256.1389 -113370.4013 1428.2868 0.5625 0.0000 35370.6745 -52681.2474 309.8959 -88051.9219 -52498.6039 309.5274 -11945.3313 148.3448 456697.7591 -11.8438 -9.2310 SMD 3383800 -18.7352 -8.65332 -28.8794 0 -0 29.1365 PRESSURE: 3383800 -12058.8 -106.238 222.333 -106.238 -11949.9 -152.468 215.282 -158.548 -13266.5 GPRESSURE: 3383800 257.472 94.9213 106.375 10.1215 34.5521 -297.446 194.163 2.7156 -1439.76 PRESSAVG: 3383800 600.099 60.1749 36.984 60.1749 649.858 79.4574 31.3869 70.5127 -1205.34 GPRESSAVG: 3383800 603.64 60.9814 41.9435 65.1627 656.039 81.9075 31.1149 71.6477 -1202.95 ENERGY: 3383800 6357.6341 12198.0634 5037.2866 235.4148 -112975.3856 1089.2284 0.9973 0.0000 35358.8556 -52697.9052 309.7923 -88056.7608 -52511.7822 309.8767 -12425.0676 -382.5792 456421.5675 14.8725 18.9103 SMD 3383900 -18.6193 -8.37016 -28.8042 0 -0 23.8453 PRESSURE: 3383900 -11708.4 -237.967 142.231 -237.967 -11221.5 216.084 144.717 212.235 -12810 GPRESSURE: 3383900 718.121 -127.691 109.32 -5.52591 683.658 56.8681 162.377 133.979 -945.342 PRESSAVG: 3383900 483.823 16.5684 138.214 16.5684 557.626 111.562 136.433 105.766 -1058.68 GPRESSAVG: 3383900 485.584 22.5697 144.95 25.8971 558.994 110.613 140.004 112.034 -1064.69 ENERGY: 3383900 6369.9184 12170.1596 5000.5631 237.8076 -113132.1656 1254.5188 1.0960 0.0000 35348.9166 -52749.1857 309.7052 -88098.1023 -52558.1715 310.0861 -11913.2890 152.1457 455846.7541 -5.7452 -6.7038 SMD 3384000 -19.0682 -8.59785 -29.1885 0 -0 50.4777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3384000 -11662.7 -14.2734 -124.858 -14.2734 -11981 302.212 -124.814 295.643 -13607 GPRESSURE: 3384000 814.156 136.225 -51.9202 -34.2852 126.324 56.2949 -58.8299 82.494 -1414.21 PRESSAVG: 3384000 631.131 12.3128 37.1097 12.3128 553.296 138.867 38.5948 135.199 -1118.34 GPRESSAVG: 3384000 618.866 -4.34197 31.3662 14.465 548.384 135.055 27.2877 128.4 -1110.34 TIMING: 3384000 CPU: 78749, 0.0234484/step Wall: 78749, 0.0234484/step, 17.0392 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3384000 6517.4997 12364.9112 4972.0269 243.6982 -113102.8327 1243.8336 0.6537 0.0000 35063.1874 -52697.0219 307.2018 -87760.2093 -52518.3059 309.7646 -12416.8866 -157.9097 456207.2260 22.0282 18.9702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3384000 WRITING COORDINATES TO DCD FILE AT STEP 3384000 WRITING COORDINATES TO RESTART FILE AT STEP 3384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3384000 FINISHED WRITING RESTART VELOCITIES SMD 3384100 -19.198 -8.58441 -29.0253 0 -0 39.067 PRESSURE: 3384100 -11897.1 80.398 -208.252 80.398 -11660.3 190.766 -197.338 181.695 -13268.5 GPRESSURE: 3384100 551.875 38.494 -156.929 286.942 332.809 231.029 -276.516 244.868 -847.651 PRESSAVG: 3384100 571.224 -3.33304 -149.112 -3.33304 489.733 90.6595 -139.246 81.6061 -1112.62 GPRESSAVG: 3384100 574.473 6.12511 -148.438 -7.99105 484.436 90.1975 -121.508 92.7338 -1115.28 ENERGY: 3384100 6356.7930 12419.1402 4999.2766 234.4522 -113206.3198 1165.7707 0.7318 0.0000 35252.3604 -52777.7950 308.8593 -88030.1553 -52595.1289 310.2139 -12275.2956 12.3444 456280.6843 -17.2213 -18.7906 SMD 3384200 -19.5707 -8.24606 -28.679 0 -0 14.9379 PRESSURE: 3384200 -11183.1 -46.4556 298.134 -46.4556 -11798.4 272.581 292.962 264.732 -13436.4 GPRESSURE: 3384200 1037.21 -70.6806 136.009 57.3843 306.363 91.3736 222.655 111.658 -1254.24 PRESSAVG: 3384200 693.664 13.1814 -48.3013 13.1814 531.904 166.359 -46.0609 159.505 -1234.25 GPRESSAVG: 3384200 694.148 2.24582 -50.0098 11.0066 536.511 167.768 -49.961 143.655 -1235.2 ENERGY: 3384200 6454.3062 12260.5063 4987.6484 242.8710 -113299.1210 1364.3146 0.7850 0.0000 35260.8517 -52727.8379 308.9337 -87988.6896 -52544.2756 310.1249 -12139.3224 29.7769 456114.6076 -2.8947 -1.5148 LDB: ============= START OF LOAD BALANCING ============== 78798.1 LDB: ============== END OF LOAD BALANCING =============== 78798.1 SMD 3384300 -19.6231 -8.17885 -28.8134 0 -0 24.2069 PRESSURE: 3384300 -11530.6 207.593 -133.894 207.593 -11546.6 84.0526 -145.033 69.5096 -13844.7 GPRESSURE: 3384300 646.787 82.7889 93.3225 97.839 536.996 -68.1936 -340.874 182.567 -1331.7 PRESSAVG: 3384300 743.893 19.1739 -61.9838 19.1739 617.074 141.674 -73.0832 129.177 -1265.5 GPRESSAVG: 3384300 750.73 20.9786 -56.9035 14.4352 616.792 139.158 -81.728 141.134 -1265.16 ENERGY: 3384300 6413.5854 12243.2525 4973.5661 254.0108 -113332.7302 1311.5844 1.8441 0.0000 35364.7313 -52770.1556 309.8438 -88134.8869 -52588.9409 310.1943 -12307.3187 -49.3053 456144.4626 31.8240 34.1210 LDB: ============= START OF LOAD BALANCING ============== 78800.4 LDB: TIME 78800.5 LOAD: AVG 1.54803 MAX 1.61545 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26461 LDB: TIME 78800.5 LOAD: AVG 1.54803 MAX 1.61545 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26461 LDB: ============== END OF LOAD BALANCING =============== 78800.5 SMD 3384400 -19.4618 -7.65473 -28.7592 0 -0 20.3695 PRESSURE: 3384400 -10428.4 204.263 -296.223 204.263 -11332.4 61.594 -302.635 54.4814 -13397.8 GPRESSURE: 3384400 1478.99 22.5208 -366.527 53.4839 620.418 -170.689 45.8703 -20.4331 -1213.16 PRESSAVG: 3384400 726.541 100.811 -44.9159 100.811 588.828 149.169 -52.9243 137.713 -1364.35 GPRESSAVG: 3384400 717.754 111.775 -46.5094 92.3197 588.19 152.789 -51.5509 147.67 -1365.25 ENERGY: 3384400 6427.1085 12234.9024 4993.6858 232.9829 -113101.1312 1217.8237 2.5607 0.0000 35122.7276 -52869.3396 307.7235 -87992.0672 -52684.0560 309.1274 -11719.5350 295.4177 456487.7317 -16.3272 -19.7672 SMD 3384500 -19.4697 -7.79939 -28.738 0 -0 18.8276 PRESSURE: 3384500 -11083 366.29 -139.851 366.29 -10870.3 210.6 -144.116 197.729 -13192 GPRESSURE: 3384500 704.544 266.748 -18.2732 311.452 912.406 220.761 47.5144 261.634 -1156.69 PRESSAVG: 3384500 794.229 44.3683 -115.176 44.3683 588.888 40.971 -120.156 28.5976 -1359.49 GPRESSAVG: 3384500 800.556 45.1988 -115.487 57.0193 586.558 34.9636 -105.043 17.0806 -1361.79 ENERGY: 3384500 6386.2131 12178.8156 5034.3519 240.3474 -113297.2556 1302.3337 2.6682 0.0000 35194.9301 -52957.5956 308.3561 -88152.5257 -52769.3718 308.4201 -11715.0895 153.4209 456534.7772 7.8766 8.4408 SMD 3384600 -19.3801 -7.91549 -28.9332 0 -0 32.3216 PRESSURE: 3384600 -11266.4 68.7364 -28.0512 68.7364 -12307.8 343.359 -50.1913 325.68 -13787.8 GPRESSURE: 3384600 697.988 -83.8424 117.056 -56.6064 90.54 194.202 74.2739 225.766 -1903.69 PRESSAVG: 3384600 863.751 62.615 -7.37588 62.615 607.091 12.9914 -17.2018 -2.04467 -1469.35 GPRESSAVG: 3384600 868.342 62.9904 -6.84445 64.3403 611.466 20.4074 -32.0506 -4.76787 -1462.56 ENERGY: 3384600 6437.0341 12287.6546 4988.1376 235.9737 -113151.6285 1113.8964 1.5995 0.0000 35098.7194 -52988.6132 307.5132 -88087.3326 -52808.9469 308.8335 -12453.9784 -371.7199 456295.0033 0.4959 5.7493 SMD 3384700 -19.1504 -8.23367 -28.811 0 -0 23.7632 PRESSURE: 3384700 -11303.5 123.848 -291.433 123.848 -11547.2 116.13 -313.366 111.974 -13139.3 GPRESSURE: 3384700 1090.23 44.8483 -298.295 196.533 807.946 242.415 -326.561 214.65 -914.966 PRESSAVG: 3384700 861.226 53.1847 -94.2971 53.1847 533.483 152.151 -116.72 142.066 -1340.74 GPRESSAVG: 3384700 855.084 45.0317 -103.725 55.0718 535.104 151.838 -108.771 139.792 -1345.73 ENERGY: 3384700 6418.5407 12244.3558 4981.0937 252.2639 -113235.5966 1176.8389 1.2802 0.0000 35127.8006 -53033.4229 307.7679 -88161.2235 -52853.8723 309.1589 -11996.6728 327.7364 455051.8016 17.9910 14.8208 SMD 3384800 -19.2886 -8.16281 -28.6882 0 -0 15.1602 PRESSURE: 3384800 -11641.7 -317.684 85.0506 -317.684 -11720.7 189.35 78.406 185.223 -14008.7 GPRESSURE: 3384800 569.314 -132.302 147.852 -202.608 582.934 72.7373 234.663 -19.5755 -1450.86 PRESSAVG: 3384800 718.814 40.4678 -103.038 40.4678 462.945 113.134 -121.347 107.044 -1193.45 GPRESSAVG: 3384800 718.73 47.7307 -88.8305 34.7238 459.154 106.906 -139.374 117.448 -1195.49 ENERGY: 3384800 6366.0530 12243.1352 5019.4102 240.3463 -113098.3069 1007.8302 1.0741 0.0000 35169.3592 -53051.0987 308.1321 -88220.4579 -52865.5951 309.1361 -12457.0304 -99.5385 455999.3654 -3.8967 -5.8674 SMD 3384900 -18.9772 -8.43586 -28.7365 0 -0 18.4478 PRESSURE: 3384900 -11637.8 -185.213 198.44 -185.213 -12232.4 123.42 186.11 110.505 -14328.9 GPRESSURE: 3384900 459.522 12.0264 9.6953 84.6813 160.063 78.4586 245.868 -73.409 -1960.31 PRESSAVG: 3384900 703.966 28.7434 82.7716 28.7434 466.987 158.474 70.0141 151.755 -1231.89 GPRESSAVG: 3384900 702.964 19.2124 77.306 36.5255 466.577 158.199 80.1751 143.575 -1220.64 ENERGY: 3384900 6324.6493 12350.5606 5031.3565 271.1355 -113447.8660 1056.4597 2.2482 0.0000 35318.6924 -53092.7639 309.4404 -88411.4562 -52896.7551 309.1108 -12733.0063 -446.9075 456248.6213 -20.3116 -17.0314 SMD 3385000 -18.9563 -8.40155 -28.7146 0 -0 16.8532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3385000 -11491.4 -78.8345 103.365 -78.8345 -11516.9 629.02 80.0252 609.59 -13065.2 GPRESSURE: 3385000 957.249 174.131 105.323 173.417 867.674 363.971 81.2247 523.931 -905.835 PRESSAVG: 3385000 749.761 -20.7208 -23.3798 -20.7208 485.947 36.7813 -38.9797 21.368 -1246.66 GPRESSAVG: 3385000 750.74 -16.4112 -22.1512 -18.719 482.852 35.6999 -33.3754 27.0531 -1250.44 TIMING: 3385000 CPU: 78772.4, 0.0233954/step Wall: 78772.4, 0.0233954/step, 16.9942 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3385000 6266.3669 12433.8192 5017.2492 243.9164 -113862.1154 1477.5588 2.9476 0.0000 35384.0656 -53036.1917 310.0132 -88420.2573 -52853.3282 309.8798 -12024.4779 306.3626 454761.3997 -3.6517 -5.6167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3385000 WRITING COORDINATES TO DCD FILE AT STEP 3385000 WRITING COORDINATES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART VELOCITIES SMD 3385100 -18.9162 -8.21578 -28.9331 0 -0 31.9671 PRESSURE: 3385100 -11124.9 -116.514 72.3739 -116.514 -12189 355.336 59.7148 342.041 -13251.3 GPRESSURE: 3385100 753.856 -72.0298 63.7701 149.207 62.2781 323.996 15.7105 294.091 -1211.82 PRESSAVG: 3385100 767.585 27.1289 -2.0403 27.1289 417.758 225.161 -19.9707 211.003 -1217.59 GPRESSAVG: 3385100 765.943 23.5861 -0.603439 24.5565 414.902 231.955 -26.9797 206.688 -1226.37 ENERGY: 3385100 6381.1391 12168.7992 5047.8416 232.3863 -113397.8947 1230.9286 2.0400 0.0000 35300.9179 -53033.8420 309.2847 -88334.7599 -52844.6411 309.3485 -12188.3932 -131.8951 456799.3209 -10.7486 -15.1752 SMD 3385200 -19.1596 -8.52877 -29.2641 0 -0 54.8961 PRESSURE: 3385200 -10869.4 -59.5132 50.5467 -59.5132 -11440.5 -0.370285 35.9205 -6.17778 -12865.3 GPRESSURE: 3385200 1190.28 123.142 83.1261 188.527 507.929 43.1894 53.8353 -91.2844 -875.72 PRESSAVG: 3385200 800.147 7.59745 50.0349 7.59745 409.542 113.101 37.2168 104.967 -1199.96 GPRESSAVG: 3385200 788.071 5.11356 45.4462 0.742239 416.516 117.673 39.8232 103.92 -1194 ENERGY: 3385200 6414.8047 12251.9484 5010.7776 254.5070 -113691.7245 1668.1189 1.2875 0.0000 35096.8312 -52993.4494 307.4966 -88090.2806 -52807.7514 309.3588 -11725.0708 274.1639 456193.4554 3.2427 3.5277 SMD 3385300 -19.2904 -8.93457 -29.0998 0 -0 43.4115 PRESSURE: 3385300 -11362.8 128.357 202.226 128.357 -11404 302.231 183.469 289.204 -12794.6 GPRESSURE: 3385300 899.211 61 248.409 102.356 528.056 270.186 174.321 271.083 -867.915 PRESSAVG: 3385300 850.331 49.2253 92.6173 49.2253 396.256 134.403 75.2655 129.57 -1243.35 GPRESSAVG: 3385300 861.017 62.9754 103.076 45.6409 390.627 137.235 77.9966 125.303 -1240.18 ENERGY: 3385300 6307.9269 12227.0603 4987.7219 250.4195 -113274.0471 1183.2876 2.0692 0.0000 35293.3587 -53022.2029 309.2185 -88315.5616 -52835.0823 309.0870 -11853.8135 186.4503 455996.5049 1.0797 3.8224 SMD 3385400 -19.2826 -8.81828 -29.1105 0 -0 44.0826 PRESSURE: 3385400 -12123.6 144.969 160.924 144.969 -11528.4 -16.6511 151.618 -28.7708 -13515.3 GPRESSURE: 3385400 123.042 -8.88063 56.3981 15.2653 668.08 156.931 196.988 -54.3952 -1419.65 PRESSAVG: 3385400 716.775 71.4561 177.553 71.4561 403.004 127.946 163.339 115.179 -1108.67 GPRESSAVG: 3385400 720.592 65.7684 163.265 73.6525 404.279 121.917 162.823 117.929 -1112.99 ENERGY: 3385400 6440.2488 12324.2418 4961.3875 255.4239 -113662.0208 1415.1403 1.2748 0.0000 35157.8144 -53106.4892 308.0309 -88264.3036 -52922.0218 308.8496 -12389.0990 -209.5108 455925.2873 3.7012 3.9591 SMD 3385500 -18.9196 -8.0684 -29.0105 0 -0 37.065 PRESSURE: 3385500 -10909.1 -14.8709 125.593 -14.8709 -11637.9 340.918 117.487 330.39 -13466.5 GPRESSURE: 3385500 1049.83 -29.128 267.337 -152.65 540.896 314.978 -65.0498 229.311 -1213.98 PRESSAVG: 3385500 711.377 19.099 116.288 19.099 540.398 101.102 112.674 90.2203 -1256.46 GPRESSAVG: 3385500 706.719 15.5182 119.819 23.9508 539.799 104.738 105.434 98.3628 -1249.18 ENERGY: 3385500 6442.7298 12276.3588 4969.3326 245.6836 -113179.5822 959.4383 1.3747 0.0000 35135.2329 -53149.4316 307.8331 -88284.6645 -52969.9535 308.9391 -12004.5108 125.5825 455692.7199 -1.5606 -0.8858 SMD 3385600 -18.9167 -8.40858 -28.8685 0 -0 27.1284 PRESSURE: 3385600 -11367.6 289.368 325.739 289.368 -12279.9 153.826 305.61 144.55 -13528.9 GPRESSURE: 3385600 422.494 75.3337 147.654 137.661 -358.499 154.498 168.093 245.352 -1657.51 PRESSAVG: 3385600 908.025 68.8998 52.53 68.8998 365.549 132.159 36.2557 119.83 -1267.63 GPRESSAVG: 3385600 902.079 62.0938 50.7909 74.8536 373.577 118.086 32.3878 111.713 -1271.91 ENERGY: 3385600 6356.4478 12248.7888 5000.6461 236.5800 -113018.7052 922.3776 1.5831 0.0000 35159.1044 -53093.1774 308.0422 -88252.2817 -52907.3948 309.1052 -12392.1688 -531.1715 456516.7516 1.9816 1.2477 SMD 3385700 -19.3993 -8.33798 -28.926 0 -0 31.0595 PRESSURE: 3385700 -10798.4 -10.8221 751.038 -10.8221 -11795.4 123.617 723.913 116.037 -12890.3 GPRESSURE: 3385700 1151.9 -14.4807 434.258 -179.745 489.899 79.8849 427.708 212.525 -836.732 PRESSAVG: 3385700 858.307 -10.9725 236.811 -10.9725 331.675 142.162 210.052 135.119 -1115.14 GPRESSAVG: 3385700 864.611 -2.42662 233.461 -18.0081 325.066 149.156 217.623 143.291 -1120.2 ENERGY: 3385700 6401.4138 12202.2741 5008.3129 256.4206 -113493.9125 1330.3854 2.2656 0.0000 35246.2759 -53046.5643 308.8059 -88292.8402 -52856.2165 309.0904 -11828.0304 268.3545 455332.8946 24.9456 23.1585 SMD 3385800 -19.3126 -8.183 -28.8669 0 -0 26.8816 PRESSURE: 3385800 -10804.6 105.62 921.872 105.62 -12715.6 34.5023 898.005 31.0657 -13177.8 GPRESSURE: 3385800 1204.96 -21.8287 624.712 -119.541 71.1886 13.9046 479.592 67.6426 -1116.35 PRESSAVG: 3385800 830.444 67.0119 252.628 67.0119 390.847 104.244 225.796 99.7486 -1318.33 GPRESSAVG: 3385800 836.241 69.16 264.099 67.4399 402.075 109.416 221.391 96.1858 -1319.37 ENERGY: 3385800 6429.0943 12212.0971 4963.3416 235.6276 -113396.5400 1376.6135 1.4253 0.0000 35117.6134 -53060.7273 307.6787 -88178.3407 -52874.8434 309.0602 -12232.6376 53.2654 455254.0315 -32.3474 -27.0177 SMD 3385900 -19.3157 -8.21362 -28.8088 0 -0 22.775 PRESSURE: 3385900 -11195 187.533 448.078 187.533 -11802.1 41.5905 422.887 39.3954 -13240 GPRESSURE: 3385900 851.586 142.382 181.872 182.739 506.461 54.0223 128.937 128.371 -1159.07 PRESSAVG: 3385900 748.663 112.743 226.271 112.743 384.285 85.3176 203.807 80.9092 -1135.12 GPRESSAVG: 3385900 738.543 110.234 217.945 118.528 377.024 85.3698 212.024 87.0814 -1124.87 ENERGY: 3385900 6290.3296 12303.3184 5034.5418 241.2035 -113185.6214 1206.4581 1.0739 0.0000 34971.3745 -53137.3215 306.3974 -88108.6960 -52952.4814 308.0655 -12079.0317 66.3245 455345.1621 -0.7247 -3.1024 SMD 3386000 -19.4659 -7.91837 -28.8076 0 -0 22.6258 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3386000 -11664.7 -37.108 18.678 -37.108 -11341.8 15.2077 -17.7604 11.3852 -13626.5 GPRESSURE: 3386000 725.537 22.6462 -66.466 38.831 935.673 33.8777 -60.7821 56.967 -1123.33 PRESSAVG: 3386000 787.767 19.1059 163.799 19.1059 451.175 93.4199 131.933 87.6436 -1231.49 GPRESSAVG: 3386000 786.75 20.8723 170.148 19.6062 448.257 84.9156 131.257 72.1819 -1227.33 TIMING: 3386000 CPU: 78795.7, 0.0232677/step Wall: 78795.7, 0.0232677/step, 16.8949 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3386000 6364.7741 12188.8518 4980.5114 240.2763 -113074.8696 1109.7068 2.9007 0.0000 35026.6766 -53161.1720 306.8820 -88187.8485 -52973.3342 308.0957 -12211.0317 179.2921 454533.1456 2.4825 2.5605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3386000 WRITING COORDINATES TO DCD FILE AT STEP 3386000 WRITING COORDINATES TO RESTART FILE AT STEP 3386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3386000 FINISHED WRITING RESTART VELOCITIES SMD 3386100 -19.263 -8.24659 -29.0797 0 -0 41.4562 PRESSURE: 3386100 -11713.6 -37.4098 290.816 -37.4098 -11755.2 351.144 251.086 349.809 -13832 GPRESSURE: 3386100 618.772 -52.1797 411.405 30.1285 404.484 360.788 137.678 281.933 -1406.01 PRESSAVG: 3386100 708.542 -50.8189 146.646 -50.8189 456.14 195.857 109.03 195.016 -1220.54 GPRESSAVG: 3386100 713.049 -49.6679 147.041 -46.1509 456.581 201.369 108.05 211.792 -1228.75 ENERGY: 3386100 6442.0244 12336.5123 4998.1383 246.4551 -113391.6658 1240.8196 2.4612 0.0000 35025.4830 -53099.7718 306.8715 -88125.2548 -52915.8007 307.8580 -12433.5907 -127.5850 455084.1070 -18.6200 -19.7058 SMD 3386200 -18.8976 -8.42726 -28.9135 0 -0 29.8386 PRESSURE: 3386200 -11521.5 117.991 197.746 117.991 -11400 329.865 168.556 327.631 -13954.9 GPRESSURE: 3386200 719.407 64.6007 -3.00918 144.724 699.359 310.848 64.0704 175.157 -1176.42 PRESSAVG: 3386200 789.298 78.0383 158.991 78.0383 380.641 147.388 118.396 146.597 -1166.67 GPRESSAVG: 3386200 785.278 71.4299 154.537 64.3585 378.806 144.892 124.427 131.524 -1165.64 ENERGY: 3386200 6338.8822 12107.9522 4962.8589 245.9089 -113230.1816 1272.9364 1.6440 0.0000 35158.8047 -53141.1944 308.0396 -88299.9991 -52962.6101 309.2917 -12292.1392 80.7815 454765.3019 1.0899 -0.5182 SMD 3386300 -19.367 -8.54565 -28.8686 0 -0 26.6507 PRESSURE: 3386300 -11590.1 121.485 215.286 121.485 -11928.5 91.2107 191.873 84.9465 -13602.3 GPRESSURE: 3386300 510.691 37.7858 122.533 -15.7642 90.1678 87.4044 261.893 74.7889 -1502.62 PRESSAVG: 3386300 777.057 37.9963 129.169 37.9963 366.977 96.9527 102.174 94.8694 -1129.67 GPRESSAVG: 3386300 781.868 36.5037 135.505 45.5 370.089 103.274 87.0118 98.2966 -1134.99 ENERGY: 3386300 6407.6033 12244.6753 4996.1633 255.8793 -113221.7945 1132.7759 1.0707 0.0000 34994.2077 -53189.4190 306.5975 -88183.6267 -53009.7546 307.8498 -12373.6315 -300.5873 455410.4645 4.7893 5.6558 SMD 3386400 -19.2807 -8.64583 -28.9263 0 -0 30.5904 PRESSURE: 3386400 -11164.4 -389.161 -58.7773 -389.161 -12384.3 61.8863 -74.0319 56.3727 -13051.2 GPRESSURE: 3386400 809.245 -63.1436 4.50904 -24.8514 -0.02797 131.031 171.339 -53.9529 -1311.26 PRESSAVG: 3386400 784.246 33.6878 39.5242 33.6878 283.914 138.622 18.3165 132.335 -1114.23 GPRESSAVG: 3386400 789.345 34.3937 41.1004 35.5567 291.431 120.641 23.7208 136.306 -1115.8 ENERGY: 3386400 6360.5231 12306.3000 4948.3519 251.9286 -113366.4012 1012.6876 0.8153 0.0000 35273.2641 -53212.5306 309.0424 -88485.7947 -53018.7795 308.6633 -12199.9676 -167.3462 456795.1860 -15.3584 -11.6735 SMD 3386500 -19.2424 -8.60185 -28.9353 0 -0 31.1446 PRESSURE: 3386500 -11310.7 118.676 -1.08493 118.676 -12067.8 183.457 -10.7013 176.71 -13306.1 GPRESSURE: 3386500 861.025 120.467 -82.1875 81.5375 419.371 278.139 102.172 341.366 -1113.32 PRESSAVG: 3386500 776.385 -62.2967 61.2305 -62.2967 383.842 80.9296 43.7635 77.8021 -1137.68 GPRESSAVG: 3386500 778.104 -58.2643 61.0255 -54.7888 376.192 93.4897 45.3337 77.7193 -1135.99 ENERGY: 3386500 6462.4985 12087.1147 4941.2307 240.5822 -113274.5822 1205.4797 0.9830 0.0000 35077.8030 -53258.8903 307.3299 -88336.6933 -53081.0833 308.4120 -12228.2086 55.6903 456310.1638 7.5157 6.1028 SMD 3386600 -19.082 -8.9914 -29.5213 0 -0 71.7938 PRESSURE: 3386600 -11980.3 255.261 213.959 255.261 -12296.2 388.713 201.876 388.219 -13613.9 GPRESSURE: 3386600 643.708 268.202 20.2433 54.2426 236.147 205.951 55.0702 360.933 -1174.6 PRESSAVG: 3386600 806.29 112.157 57.5594 112.157 374.057 149.438 46.3897 146.183 -1137.19 GPRESSAVG: 3386600 807.138 105.537 52.7105 104.829 373.811 145.41 46.1585 144.275 -1138.96 ENERGY: 3386600 6380.0635 12250.9456 5007.5452 222.9715 -113607.9972 1376.5979 0.6849 0.0000 35084.2047 -53284.9838 307.3860 -88369.1885 -53092.2950 308.1278 -12630.1317 -98.2469 456507.5908 14.3867 13.9971 SMD 3386700 -19.0396 -9.47304 -29.6468 0 -0 80.4412 PRESSURE: 3386700 -11573.4 -201.217 -144.928 -201.217 -12111.8 184.616 -147.921 176.467 -13374 GPRESSURE: 3386700 684.194 -7.11519 -24.6152 3.75303 201.359 196.261 -165.089 -4.21029 -1365.99 PRESSAVG: 3386700 946.514 18.3632 -2.60249 18.3632 263.508 81.6956 -8.844 77.0609 -1131.09 GPRESSAVG: 3386700 937.902 24.3445 1.1159 23.0723 257.443 78.8251 -21.8422 73.0528 -1128.53 ENERGY: 3386700 6333.2901 12205.5659 5025.5242 239.0667 -113221.0534 1032.2228 0.6331 0.0000 35207.0721 -53177.6785 308.4625 -88384.7506 -52994.1756 307.8630 -12353.0746 -160.1461 456668.7853 26.3116 22.2700 SMD 3386800 -19.6537 -8.8177 -29.0115 0 -0 36.2358 PRESSURE: 3386800 -11348.4 252.953 -236.276 252.953 -11818.2 -52.2783 -253.112 -70.5923 -13698.5 GPRESSURE: 3386800 642.068 133.346 28.8446 371.776 334.438 0.719032 -164.688 -86.9709 -1601.16 PRESSAVG: 3386800 861.298 -10.2267 66.2732 -10.2267 331.325 8.70998 56.0573 -6.03308 -1232.67 GPRESSAVG: 3386800 861.637 -5.99982 63.6049 -11.4589 332.289 12.527 74.1305 -5.23045 -1232.88 ENERGY: 3386800 6406.4808 12209.7217 4968.2063 237.1910 -113408.2983 1264.5352 1.3678 0.0000 35170.5566 -53150.2390 308.1425 -88320.7956 -52970.3829 308.3163 -12288.3561 -208.2166 456412.4083 -13.3497 -12.9860 SMD 3386900 -19.878 -8.45916 -29.1457 0 -0 45.4901 PRESSURE: 3386900 -11164 -170.071 -496.06 -170.071 -11777.2 263.403 -496.902 239.875 -13670.8 GPRESSURE: 3386900 971.101 -117.548 -275.913 -188.029 303.635 250.372 -105.317 146.159 -1355.12 PRESSAVG: 3386900 892.704 -28.4762 -9.92556 -28.4762 405.011 27.665 -23.5529 6.20362 -1263.47 GPRESSAVG: 3386900 890.886 -32.0732 -10.2373 -34.7336 414.867 27.2357 -18.9556 15.4107 -1260.1 ENERGY: 3386900 6358.6467 12253.3902 4972.5404 232.2658 -113187.9196 1103.0370 1.2872 0.0000 35145.7098 -53121.0426 307.9249 -88266.7524 -52932.5250 308.6586 -12203.9917 -26.7930 457544.8975 11.4135 15.2192 SMD 3387000 -19.7388 -8.28851 -29.2289 0 -0 51.201 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3387000 -11547.1 93.396 4.50299 93.396 -12003.8 118.687 -2.71102 94.8309 -12965.2 GPRESSURE: 3387000 328.829 -20.5884 7.52563 174.173 -25.1487 -201.209 40.1226 -11.8296 -1202.33 PRESSAVG: 3387000 769.527 132.192 33.4831 132.192 502.485 88.8173 30.8438 62.8994 -1237.15 GPRESSAVG: 3387000 773.872 129.69 29.4588 135.77 490.82 89.2273 34.1675 56.4692 -1238.55 TIMING: 3387000 CPU: 78818.8, 0.023186/step Wall: 78818.8, 0.023186/step, 16.8291 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3387000 6395.4165 12252.0512 4906.6224 243.0424 -113270.0880 1135.9571 1.2807 0.0000 35305.3157 -53030.4021 309.3232 -88335.7178 -52849.1440 308.7489 -12172.0603 -299.5485 456989.5742 11.6224 8.7149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3387000 WRITING COORDINATES TO DCD FILE AT STEP 3387000 WRITING COORDINATES TO RESTART FILE AT STEP 3387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3387000 FINISHED WRITING RESTART VELOCITIES SMD 3387100 -19.1247 -8.51389 -29.3453 0 -0 59.2156 PRESSURE: 3387100 -11214.4 501.14 -179.354 501.14 -11652.8 -74.9823 -198.236 -99.9134 -12773.3 GPRESSURE: 3387100 993.716 202.481 -212.463 393.89 714.765 -237.559 -208.798 -22.8283 -787.02 PRESSAVG: 3387100 709.527 113.975 48.6624 113.975 503.45 10.424 36.1441 -15.3855 -1206.65 GPRESSAVG: 3387100 704.784 115.656 50.2754 114.309 513.122 16.7818 16.8066 -13.4119 -1210.92 ENERGY: 3387100 6412.9613 12236.1050 5001.4599 244.5395 -113365.9351 1387.2192 1.6301 0.0000 34982.5042 -53099.5160 306.4949 -88082.0201 -52916.9667 308.6199 -11880.1773 307.1537 456656.6260 2.1095 2.3281 SMD 3387200 -19.4616 -8.75204 -29.3397 0 -0 58.7589 PRESSURE: 3387200 -11560.3 608.789 -81.9316 608.789 -12131.5 107.025 -107.757 81.8595 -12963.8 GPRESSURE: 3387200 836.591 310.533 -139.971 286.927 481.976 354.231 116.136 70.7342 -763.837 PRESSAVG: 3387200 596.781 215.594 -8.97177 215.594 457.845 31.1491 -28.4377 5.90792 -1088.47 GPRESSAVG: 3387200 604.459 219.097 -9.3657 201.449 458.609 37.7618 -17.4561 11.6033 -1092.66 ENERGY: 3387200 6325.7275 12292.1784 4960.7712 237.7473 -113533.5209 1342.9335 2.1952 0.0000 35279.6698 -53092.2980 309.0985 -88371.9678 -52903.5473 308.4235 -12218.5091 184.9100 455738.8654 -11.2828 -9.8653 SMD 3387300 -20.0346 -8.84351 -29.4268 0 -0 64.7406 PRESSURE: 3387300 -11119.9 257.535 -26.459 257.535 -12366.4 474.401 -49.9319 454.621 -12920.5 GPRESSURE: 3387300 1015.31 161.213 -19.569 -168.769 320.07 359.235 -77.0788 290.438 -1033.05 PRESSAVG: 3387300 663.933 63.4703 -29.0966 63.4703 457.719 85.2487 -54.2175 60.2639 -1061.47 GPRESSAVG: 3387300 659.346 54.5298 -38.2101 71.0609 450.524 74.3944 -53.0066 56.822 -1061.97 ENERGY: 3387300 6457.0848 12114.1040 5056.2291 255.1684 -113498.7483 1498.1385 1.5548 0.0000 34979.8649 -53136.6039 306.4718 -88116.4687 -52957.6075 309.4803 -12135.5781 100.7774 456359.7466 20.0592 15.9676 SMD 3387400 -19.6111 -9.1294 -29.4232 0 -0 64.4242 PRESSURE: 3387400 -11542.6 366.105 100.022 366.105 -12391.6 167.273 80.6175 140.963 -12808.5 GPRESSURE: 3387400 490.529 202.001 54.7701 174.164 -49.0297 191.629 69.8465 211.388 -1198.27 PRESSAVG: 3387400 694.246 0.202812 89.2202 0.202812 499.338 24.1354 71.9438 -0.184498 -1118.34 GPRESSAVG: 3387400 685.299 -6.99627 97.3612 7.78742 503.652 27.3056 61.4963 -6.99837 -1108.81 ENERGY: 3387400 6377.1357 12212.4231 4988.2225 234.2190 -113255.5134 1181.5595 2.5269 0.0000 35056.0357 -53203.3910 307.1392 -88259.4267 -53019.7512 307.8849 -12247.5618 -252.2565 457272.5161 25.0810 26.7120 SMD 3387500 -18.7495 -8.6968 -29.3888 0 -0 61.9583 PRESSURE: 3387500 -11284.5 -17.5584 34.9834 -17.5584 -11631.8 -214.419 1.3327 -238.234 -13368.4 GPRESSURE: 3387500 741.563 -56.1876 -12.2854 -331.918 469.426 11.7967 116.619 9.56327 -1043.93 PRESSAVG: 3387500 727.273 54.0674 6.43598 54.0674 447.381 -39.9329 -19.6182 -68.4452 -1110.16 GPRESSAVG: 3387500 736.235 66.4425 4.45615 63.0931 444.524 -36.0939 -15.433 -60.0199 -1109.6 ENERGY: 3387500 6308.3714 12166.3427 5027.6990 245.4973 -113363.7303 1289.1473 2.8650 0.0000 35196.2850 -53127.5226 308.3680 -88323.8077 -52944.5772 308.2513 -12094.9027 55.6860 455784.5973 21.4970 23.7184 SMD 3387600 -18.4848 -9.0335 -29.5021 0 -0 69.7628 PRESSURE: 3387600 -10815.5 54.679 67.1122 54.679 -11341.7 -25.5454 40.7101 -33.1859 -13465.6 GPRESSURE: 3387600 1353.71 48.2132 62.8948 16.9824 535.915 25.0968 136.519 1.17409 -1121.62 PRESSAVG: 3387600 714.739 -26.9263 5.4969 -26.9263 475.561 47.5842 -23.9214 30.8257 -1215.25 GPRESSAVG: 3387600 717.747 -34.2825 16.8568 -38.4115 467.422 39.9869 -20.9032 22.9888 -1219.83 ENERGY: 3387600 6360.3562 12256.7767 5002.7777 247.2651 -113526.5504 1402.1414 2.1104 0.0000 35056.6645 -53198.4584 307.1447 -88255.1229 -53015.3362 308.1787 -11874.2488 255.9991 455946.7178 -8.3154 -11.5526 SMD 3387700 -18.6608 -9.40751 -29.6824 0 -0 82.2204 PRESSURE: 3387700 -11296.4 -37.7523 274.908 -37.7523 -12027.8 65.6107 253.351 61.2866 -13413.9 GPRESSURE: 3387700 808.557 -162.22 293.426 -50.0834 301.472 87.9569 200.624 29.9764 -994.681 PRESSAVG: 3387700 748.526 34.0429 67.5483 34.0429 406.451 -29.5766 41.3204 -35.4707 -1192.48 GPRESSAVG: 3387700 742.619 35.0568 57.0382 27.2416 421.209 -23.6168 41.1544 -35.0612 -1195.59 ENERGY: 3387700 6411.4937 12167.2570 5073.0228 275.4597 -113208.4677 1178.5611 1.1324 0.0000 34994.4175 -53107.1235 306.5993 -88101.5410 -52924.3405 307.3395 -12246.0239 38.4496 456329.1679 -12.5012 -10.5874 SMD 3387800 -18.8379 -9.36598 -29.8022 0 -0 90.4767 PRESSURE: 3387800 -12139 92.4829 27.7424 92.4829 -12272.2 64.5299 14.3553 70.0374 -12958.1 GPRESSURE: 3387800 483.654 46.8356 62.5435 216.412 245.225 91.2142 101.488 -28.6517 -926.342 PRESSAVG: 3387800 763.572 3.10592 -38.576 3.10592 397.985 -26.0021 -55.3177 -29.5498 -1166.76 GPRESSAVG: 3387800 768.819 13.4613 -32.172 7.14728 395.735 -31.9573 -52.2039 -31.3172 -1163.98 ENERGY: 3387800 6352.3731 12115.6552 5004.3349 240.5340 -113147.3646 1231.8190 0.7834 0.0000 35105.5816 -53096.2834 307.5733 -88201.8650 -52908.6038 308.3026 -12456.4479 -65.8208 456951.9677 -1.7353 0.1912 SMD 3387900 -18.5847 -9.36932 -29.4704 0 -0 67.3522 PRESSURE: 3387900 -11970.4 29.9809 -158.591 29.9809 -11965.8 156.744 -161.968 163.892 -13156.8 GPRESSURE: 3387900 571.674 -73.0559 33.8204 115.95 704.544 65.2252 -124.54 -18.1349 -973.502 PRESSAVG: 3387900 680.057 18.2603 93.063 18.2603 398.581 57.5709 80.4335 65.4234 -1059.43 GPRESSAVG: 3387900 674.912 21.4494 86.1394 14.4291 391.982 59.2661 75.6152 63.5278 -1061.31 ENERGY: 3387900 6392.6426 12214.8745 5021.6340 252.5523 -113514.4849 1380.4695 0.4213 0.0000 35223.7401 -53028.1507 308.6085 -88251.8908 -52846.1528 308.1141 -12364.3430 100.9055 456731.2365 6.4017 1.8600 SMD 3388000 -18.8329 -9.27237 -29.9413 0 -0 100.002 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3388000 -11277.1 -59.7078 -86.7622 -59.7078 -12484.1 -420.203 -94.8645 -425.918 -13080.7 GPRESSURE: 3388000 814.69 99.9912 -37.4966 -108.146 -141.615 -121.703 -150.59 -291.357 -949.487 PRESSAVG: 3388000 737.702 -53.9852 33.2313 -53.9852 301.565 -63.882 29.9105 -64.1844 -1036.85 GPRESSAVG: 3388000 734.543 -54.3981 44.696 -51.5488 300.928 -66.8367 24.2349 -50.6192 -1042.34 TIMING: 3388000 CPU: 78842, 0.0231554/step Wall: 78842, 0.0231554/step, 16.8005 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3388000 6390.3146 12245.6596 5071.4675 226.2693 -113385.5422 1258.7236 0.7471 0.0000 35128.1496 -53064.2108 307.7710 -88192.3604 -52875.6367 308.9709 -12280.6247 -92.1376 457749.2942 0.8072 -2.2891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3388000 WRITING COORDINATES TO DCD FILE AT STEP 3388000 WRITING COORDINATES TO RESTART FILE AT STEP 3388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3388000 FINISHED WRITING RESTART VELOCITIES SMD 3388100 -18.6956 -9.47082 -29.4045 0 -0 62.6334 PRESSURE: 3388100 -10987 -79.0037 -12.0491 -79.0037 -11383.5 -37.4613 -19.1257 -42.6317 -13240.9 GPRESSURE: 3388100 772.144 74.7835 215.746 -12.2233 504.458 -176.735 129.442 -29.7281 -1167.62 PRESSAVG: 3388100 774.258 -49.0642 -1.86634 -49.0642 289.878 -47.9704 -13.1433 -52.811 -959.666 GPRESSAVG: 3388100 771.139 -53.862 -5.51534 -37.7951 297.464 -40.1673 -13.7748 -60.6376 -957.3 ENERGY: 3388100 6403.6723 12173.6093 5080.2164 256.2972 -113201.2637 1202.6621 0.3826 0.0000 35009.4783 -53074.9456 306.7313 -88084.4239 -52891.8039 308.8818 -11870.4813 36.3270 457572.3958 34.8234 37.1007 SMD 3388200 -18.3787 -9.45218 -28.6575 0 -0 10.6635 PRESSURE: 3388200 -10780.1 -67.4566 -319.375 -67.4566 -11224.9 121.612 -320.295 108.457 -12919.6 GPRESSURE: 3388200 1219.24 -77.5138 -159.801 93.6254 711.778 65.0293 -339.769 -116.593 -817.37 PRESSAVG: 3388200 752.887 -4.58811 -53.0205 -4.58811 298.26 68.4806 -52.6062 59.8875 -1113.15 GPRESSAVG: 3388200 760.048 -7.32671 -55.16 -17.2656 287.958 67.9798 -50.0209 53.3546 -1113.63 ENERGY: 3388200 6430.0786 12119.9196 5029.4515 247.1667 -113543.2486 1505.4670 1.1521 0.0000 35121.6778 -53088.3354 307.7143 -88210.0132 -52901.2030 307.9071 -11641.5516 371.2157 456536.9891 -20.6690 -21.8750 LDB: ============= START OF LOAD BALANCING ============== 78891 LDB: ============== END OF LOAD BALANCING =============== 78891 SMD 3388300 -18.7736 -9.0585 -28.6509 0 -0 10.1394 PRESSURE: 3388300 -11393.4 10.8859 -21.507 10.8859 -11786.6 136.782 -24.7231 116.015 -13087.6 GPRESSURE: 3388300 573.501 119.102 -46.1382 151.306 363.58 21.1594 153.91 -205.877 -1068.28 PRESSAVG: 3388300 876.467 116.641 -14.3047 116.641 343.996 81.496 -11.3438 64.0133 -1132.95 GPRESSAVG: 3388300 875.92 113.875 -13.8191 131.887 356.815 75.3996 -16.1945 69.9475 -1122.21 ENERGY: 3388300 6407.7722 12281.5258 5054.5911 254.3643 -113269.2506 1239.6692 1.2512 0.0000 34976.3341 -53053.7426 306.4409 -88030.0768 -52871.8001 307.9943 -12089.2210 -43.7334 457332.6612 29.1696 36.8405 LDB: ============= START OF LOAD BALANCING ============== 78893.3 LDB: TIME 78893.4 LOAD: AVG 1.54386 MAX 1.59057 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26024 LDB: TIME 78893.4 LOAD: AVG 1.54386 MAX 1.59057 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26024 LDB: ============== END OF LOAD BALANCING =============== 78893.4 SMD 3388400 -19.0546 -8.4132 -28.4969 0 0 -0.63207 PRESSURE: 3388400 -11724.9 186.436 -365.652 186.436 -12476.6 162.071 -371.584 142.961 -13849.7 GPRESSURE: 3388400 290.635 248.086 -250.96 -126.404 -138.391 40.4334 -128.108 -58.0258 -1707.89 PRESSAVG: 3388400 806.905 180.257 6.48047 180.257 349.533 48.5246 -0.29478 29.8439 -1109.61 GPRESSAVG: 3388400 809.046 190.535 12.2873 165.669 347.03 46.1263 11.5646 28.5426 -1110.43 ENERGY: 3388400 6505.6711 12117.7507 5063.1791 251.1890 -113002.8921 1091.6125 1.3442 0.0000 34954.1857 -53017.9599 306.2468 -87972.1456 -52844.7537 307.7038 -12683.7280 -518.5486 458430.2141 15.6099 15.2141 SMD 3388500 -18.5493 -8.78364 -28.8515 0 -0 23.9389 PRESSURE: 3388500 -11169 -277.238 -559.94 -277.238 -12199 -30.8322 -567.578 -42.7118 -13049.5 GPRESSURE: 3388500 1198.78 -130.081 -413.682 -125.89 514.896 -33.9979 -455.591 77.7545 -575.159 PRESSAVG: 3388500 860.495 18.9536 -14.4544 18.9536 330.091 44.4431 -22.5946 28.378 -1099.37 GPRESSAVG: 3388500 856.667 8.2387 -19.9518 32.8793 323.878 44.1508 -20.3655 44.9599 -1096.91 ENERGY: 3388500 6440.6697 12099.1534 5025.0367 239.3561 -113645.4800 1444.2416 1.2113 0.0000 35309.6270 -53086.1841 309.3610 -88395.8111 -52890.0477 309.0742 -12139.1445 379.5048 456809.0807 30.4059 27.8770 SMD 3388600 -18.674 -8.46 -28.686 0 -0 12.37 PRESSURE: 3388600 -11307.8 -161.036 39.3372 -161.036 -11872.9 132.604 40.3186 118.96 -12865.9 GPRESSURE: 3388600 772.46 13.0358 1.17112 -39.5399 610.587 115.55 -3.81073 -51.5228 -752.2 PRESSAVG: 3388600 806.83 39.5809 -124.495 39.5809 299.625 86.6987 -125.083 72.8907 -1114.7 GPRESSAVG: 3388600 809.827 54.2392 -121.906 24.1351 299.674 89.1156 -133.119 59.6053 -1123.01 ENERGY: 3388600 6314.5872 12186.2244 4999.1235 256.7212 -113446.4615 1442.8954 1.0736 0.0000 35229.5651 -53016.2710 308.6595 -88245.8361 -52826.8393 308.7069 -12015.5105 210.2825 456662.9667 -2.7471 -4.5030 SMD 3388700 -18.8219 -8.85613 -28.768 0 -0 17.9977 PRESSURE: 3388700 -11482 -26.1428 -131.037 -26.1428 -11941.4 318.017 -133.623 301.351 -12998.2 GPRESSURE: 3388700 395.029 -84.3816 -135.704 -76.9733 225.252 263.187 -53.4935 325.988 -1212.17 PRESSAVG: 3388700 771.437 0.029536 0.911269 0.029536 384.444 34.5254 3.99013 20.7579 -1115.14 GPRESSAVG: 3388700 769.093 -10.3701 -5.69881 16.0562 384.009 38.0404 5.22444 24.2673 -1111.23 ENERGY: 3388700 6445.3987 12213.5810 5018.3225 224.2627 -113225.0676 1345.8604 1.3203 0.0000 34936.3494 -53039.9726 306.0906 -87976.3220 -52860.5617 307.8425 -12140.5283 -197.2975 456967.3051 13.5796 13.9564 SMD 3388800 -18.4006 -8.96259 -28.6846 0 -0 12.1314 PRESSURE: 3388800 -11389.7 210.305 -1.26051 210.305 -11441.4 -133.836 9.46633 -150.584 -13132.1 GPRESSURE: 3388800 968.442 257.671 -112.619 258.764 848.144 87.0497 -36.204 19.1963 -1204.73 PRESSAVG: 3388800 788.386 44.8267 -19.5411 44.8267 329.431 162.147 -15.6304 145.685 -1072.41 GPRESSAVG: 3388800 790.16 47.1671 -21.4988 29.9305 334.163 154.956 -11.4515 136.462 -1079.31 ENERGY: 3388800 6412.3735 12153.7499 5000.5606 257.0637 -113510.9073 1417.2926 1.0544 0.0000 35161.9787 -53106.8338 308.0674 -88268.8125 -52920.7179 308.1223 -11987.6927 203.9510 456755.1943 15.1364 15.0053 SMD 3388900 -18.4101 -8.77504 -29.0037 0 -0 34.2328 PRESSURE: 3388900 -11626.8 170.827 -198.144 170.827 -12210.1 111.485 -195.014 93.6448 -13420.2 GPRESSURE: 3388900 815.153 135.294 -197.053 -24.8883 202.268 164.952 -164.837 63.3796 -1241.37 PRESSAVG: 3388900 693.44 32.1236 78.2411 32.1236 357.447 16.4634 84.5265 -1.0344 -1172.11 GPRESSAVG: 3388900 698.654 36.7677 89.1569 33.7763 359.024 22.3042 82.9426 3.96323 -1169.52 ENERGY: 3388900 6579.0937 12254.1991 4976.9796 239.2630 -113719.6879 1613.0401 1.2032 0.0000 35045.1504 -53010.7588 307.0438 -88055.9092 -52833.7086 308.8522 -12419.0630 -74.6488 455711.5912 -40.4090 -37.2815 SMD 3389000 -18.757 -8.39154 -29.0585 0 -0 37.9728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3389000 -11282.9 124.693 -111.628 124.693 -11506.2 -204.022 -111.766 -211.369 -12960.5 GPRESSURE: 3389000 1044.56 41.6845 -152.453 65.8523 486.164 -368.758 -33.8773 -96.5706 -780.813 PRESSAVG: 3389000 756.694 8.92744 34.296 8.92744 381.398 69.5516 39.3234 57.341 -1022.52 GPRESSAVG: 3389000 750.717 6.02027 35.1585 19.0327 377.485 62.1645 35.21 57.5047 -1019.77 TIMING: 3389000 CPU: 78865.3, 0.0232571/step Wall: 78865.3, 0.0232571/step, 16.8678 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3389000 6512.9087 12316.1846 4975.1343 243.9061 -113042.2350 1116.9254 1.0169 0.0000 34968.2483 -52907.9106 306.3700 -87876.1589 -52726.9878 309.0814 -11916.5366 249.9707 456651.6518 38.5250 36.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3389000 WRITING COORDINATES TO DCD FILE AT STEP 3389000 WRITING COORDINATES TO RESTART FILE AT STEP 3389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3389000 FINISHED WRITING RESTART VELOCITIES SMD 3389100 -18.9041 -8.44485 -29.0849 0 -0 39.7362 PRESSURE: 3389100 -11875.9 262.773 660.23 262.773 -12349.7 25.3283 648.98 22.508 -13146.5 GPRESSURE: 3389100 403.883 17.1877 331.042 -38.9874 108.467 -37.1034 391.276 -54.563 -973.578 PRESSAVG: 3389100 665.463 36.1561 75.4472 36.1561 432.629 56.0105 67.4025 52.3129 -1106.94 GPRESSAVG: 3389100 667.746 30.7943 70.4961 19.2975 431.375 64.9106 58.7158 47.4392 -1105.63 ENERGY: 3389100 6369.1798 12217.1807 4978.2364 243.1775 -113691.7373 1501.7145 2.2032 0.0000 35346.5067 -53033.5386 309.6841 -88380.0452 -52848.3705 309.3623 -12457.3889 -153.7428 455393.5160 -2.9483 -2.1685 SMD 3389200 -18.7293 -9.05469 -29.1859 0 -0 46.6852 PRESSURE: 3389200 -11608.5 46.6089 133.513 46.6089 -12024.8 78.0564 125.733 78.1622 -13270.4 GPRESSURE: 3389200 317.523 -137.087 11.8759 62.9732 142.04 38.1937 136.799 41.5778 -1544.33 PRESSAVG: 3389200 641.628 58.369 81.758 58.369 426.966 128.866 69.8641 130.02 -1076.06 GPRESSAVG: 3389200 643.77 59.1536 74.587 71.0654 427.641 123.888 85.0484 142.14 -1078.68 ENERGY: 3389200 6456.2187 12140.6893 5007.3428 236.7212 -113265.2760 1163.2046 0.3894 0.0000 35209.4123 -53051.2978 308.4830 -88260.7100 -52869.7059 309.6835 -12301.2383 -361.5902 456320.9852 -2.4874 -2.4220 SMD 3389300 -18.6862 -9.00365 -29.0943 0 -0 40.2508 PRESSURE: 3389300 -11364.3 -114.276 440.739 -114.276 -11816.4 116.513 424.374 114.256 -12808.4 GPRESSURE: 3389300 903.773 -118.33 203.463 -18.0625 540.322 175.789 133.363 180.563 -748.078 PRESSAVG: 3389300 643.299 25.5866 50.2492 25.5866 346.886 111.016 38.3323 108.475 -929.531 GPRESSAVG: 3389300 640.843 23.8556 47.6533 23.4322 352.01 117.18 19.8545 100.847 -934.547 ENERGY: 3389300 6457.8418 12246.0200 4993.8643 247.3024 -113564.9929 1445.7524 0.6364 0.0000 35105.6427 -53067.9330 307.5738 -88173.5756 -52891.3730 308.2021 -11996.3837 232.0057 454788.2141 20.2180 19.4355 SMD 3389400 -18.3 -8.9727 -29.046 0 -0 36.8241 PRESSURE: 3389400 -11542.3 198.901 129.772 198.901 -12216.2 -155.516 124.436 -156.614 -13627.5 GPRESSURE: 3389400 781.188 187.029 148.174 134.949 211.326 -32.2216 37.2767 69.6583 -1375.56 PRESSAVG: 3389400 705.962 29.8596 44.6303 29.8596 492.533 128.329 30.5381 124.89 -1179.5 GPRESSAVG: 3389400 712.804 30.9368 43.3693 28.1236 482.195 128.228 41.0121 131.366 -1169.65 ENERGY: 3389400 6427.0913 12163.6549 5047.3797 254.7629 -113379.8274 1220.2733 0.6441 0.0000 35259.8672 -53006.1541 308.9250 -88266.0213 -52819.2839 309.5505 -12462.0046 -127.6822 455547.6137 6.3327 8.4482 SMD 3389500 -18.0403 -8.69062 -29.1717 0 -0 45.4899 PRESSURE: 3389500 -11358.2 113.336 -95.3949 113.336 -11870.1 -257.012 -108.54 -259.078 -13220.7 GPRESSURE: 3389500 1045.67 156.082 -92.1907 246.465 391.409 -133.837 -59.8245 166.934 -1191.98 PRESSAVG: 3389500 621.27 69.3737 9.50134 69.3737 509.308 21.6158 -3.10265 19.1654 -1117.72 GPRESSAVG: 3389500 629.503 58.6842 9.26492 81.2147 510.016 10.892 -0.744222 25.7417 -1121.97 ENERGY: 3389500 6333.0184 12171.1351 5030.3945 258.1068 -113476.9827 1337.9605 1.0925 0.0000 35281.4821 -53063.7928 309.1144 -88345.2749 -52877.8126 309.1132 -12149.6822 81.7000 455010.2535 4.2845 5.8501 SMD 3389600 -18.3595 -8.72499 -29.3719 0 -0 59.3295 PRESSURE: 3389600 -11409.6 59.2539 -138.842 59.2539 -11496.3 -123.71 -155.888 -109.108 -12726.1 GPRESSURE: 3389600 867.285 168.335 -85.483 37.8379 812.86 -66.4873 1.87284 61.5508 -663.499 PRESSAVG: 3389600 667.174 -48.6927 -21.901 -48.6927 380.977 -51.3109 -35.2438 -48.4501 -1022.22 GPRESSAVG: 3389600 650.659 -45.2412 -12.6117 -60.1726 385.723 -48.522 -37.9702 -56.35 -1019.88 ENERGY: 3389600 6410.3118 12221.0304 5030.6435 264.0623 -113269.6593 1205.2757 1.0464 0.0000 35090.4998 -53046.7896 307.4411 -88137.2893 -52861.1374 308.4450 -11877.3079 338.8822 454687.5744 8.6430 5.5023 SMD 3389700 -18.7957 -9.00088 -29.569 0 -0 72.9509 PRESSURE: 3389700 -12156 168.275 -354.674 168.275 -11981.7 176.844 -374.64 182.695 -13218.4 GPRESSURE: 3389700 221.111 214.32 -118.014 229.556 398.279 122.596 -114.177 246.827 -1081.22 PRESSAVG: 3389700 454.495 115.271 -95.4665 115.271 345.981 18.1672 -113.691 31.8466 -905.848 GPRESSAVG: 3389700 464.076 117.505 -90.5942 115.859 351.671 13.7563 -104.542 31.7788 -910.5 ENERGY: 3389700 6403.0223 12208.4132 5019.2629 252.8193 -113373.4418 1124.5999 1.3321 0.0000 35313.9626 -53050.0295 309.3990 -88363.9921 -52864.8581 308.7264 -12452.0207 -153.9435 455697.3176 -35.1238 -31.5844 SMD 3389800 -18.8782 -9.2756 -29.7564 0 -0 85.902 PRESSURE: 3389800 -11960.1 48.8416 -127.758 48.8416 -11550.7 154.26 -143.243 151.201 -13110.6 GPRESSURE: 3389800 441.094 25.5473 -121.42 -24.5131 372.262 -112.972 -62.9229 -86.2608 -943.84 PRESSAVG: 3389800 705.59 -113.699 9.33588 -113.699 482.978 -47.2754 -9.78361 -48.2804 -1038.27 GPRESSAVG: 3389800 699.599 -119.298 9.049 -112.452 480.657 -37.4569 -16.9088 -41.2493 -1031.87 ENERGY: 3389800 6416.6984 12202.4009 4996.2732 255.8522 -113165.4702 1161.1763 0.8570 0.0000 35010.2492 -53121.9629 306.7380 -88132.2121 -52938.2139 309.2067 -12207.1231 -43.4945 454840.2960 50.1004 49.4608 SMD 3389900 -18.386 -9.22128 -29.5576 0 -0 72.0218 PRESSURE: 3389900 -11822.9 -440.094 233.119 -440.094 -11437.8 -148.508 218.712 -160.917 -13031.9 GPRESSURE: 3389900 618.401 -301.295 351.341 -141.202 633.852 -157.68 254.477 -282.442 -1085.9 PRESSAVG: 3389900 578.822 -123.982 31.3964 -123.982 487.31 34.1573 15.7657 27.4682 -1084.74 GPRESSAVG: 3389900 579.435 -113.823 27.574 -124.252 470.725 32.6623 9.99888 29.0441 -1088.47 ENERGY: 3389900 6335.5749 12352.7018 4958.6350 268.3285 -113144.1907 1038.6391 1.0381 0.0000 34987.4595 -53201.8137 306.5384 -88189.2733 -53015.6344 307.5018 -12097.5638 55.4516 455273.2728 -6.2014 -12.7697 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3390000 -18.2583 -9.23354 -29.3891 0 -0 60.2446 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3390000 -12395 44.9683 -56.3229 44.9683 -11827.4 287.264 -78.4241 282.48 -13751 GPRESSURE: 3390000 63.6007 2.46298 97.9686 3.69601 520.994 196.044 -64.3415 291.034 -1167.23 PRESSAVG: 3390000 660.651 -9.34391 69.4482 -9.34391 494.824 -17.8634 50.7629 -28.9461 -1071.98 GPRESSAVG: 3390000 662.963 -3.78478 69.1313 -2.45621 504.703 -12.8466 57.0895 -39.907 -1073.72 TIMING: 3390000 CPU: 78888.5, 0.0232575/step Wall: 78888.5, 0.0232575/step, 16.8617 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390000 6340.9383 12281.5185 5006.7958 242.2172 -113544.6353 1256.5555 2.2698 0.0000 35129.3375 -53285.0027 307.7814 -88414.3403 -53097.7340 307.2543 -12657.8204 -194.2103 455193.3067 27.8305 31.3144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3390000 WRITING COORDINATES TO DCD FILE AT STEP 3390000 WRITING COORDINATES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART VELOCITIES SMD 3390100 -19.2321 -9.03522 -29.4247 0 -0 62.6526 PRESSURE: 3390100 -11276 -157.123 -283.127 -157.123 -11342.7 -250.829 -300.14 -252.428 -12780.2 GPRESSURE: 3390100 985.769 -47.289 -144.5 55.7282 683.848 -38.807 -182.035 -154.984 -781.344 PRESSAVG: 3390100 691.509 29.1236 -75.2974 29.1236 432.676 69.871 -92.2724 65.6505 -1153.29 GPRESSAVG: 3390100 685.646 22.7158 -71.9916 10.5709 436.157 62.679 -86.2217 80.5883 -1153.03 ENERGY: 3390100 6367.6808 12215.9022 4961.8119 245.2434 -113499.5469 1297.1633 1.2288 0.0000 35120.7205 -53289.7960 307.7059 -88410.5165 -53111.7842 307.8714 -11799.6160 296.0911 455465.5769 -9.7031 -10.4107 SMD 3390200 -19.3751 -8.90111 -29.2295 0 -0 49.0174 PRESSURE: 3390200 -11827.1 -304.156 103.035 -304.156 -11688.7 -118.185 77.6753 -117.161 -12884.2 GPRESSURE: 3390200 427.717 -14.1426 90.691 -139.214 338.648 -47.5132 -153.623 -60.3161 -1034.68 PRESSAVG: 3390200 599.302 -64.2027 -129.238 -64.2027 501.161 -13.5541 -153.416 -13.5554 -1080.76 GPRESSAVG: 3390200 604.785 -63.2254 -127.985 -57.7551 502.997 -10.4345 -167.154 -34.9802 -1080.81 ENERGY: 3390200 6361.5306 12173.2389 4989.5734 247.4806 -113311.8909 1143.9821 2.9011 0.0000 35113.4279 -53279.7562 307.6420 -88393.1841 -53092.5337 307.9546 -12133.3228 -89.4394 455503.6202 6.5675 8.9904 SMD 3390300 -18.9387 -8.83074 -29.5028 0 -0 67.9333 PRESSURE: 3390300 -11694.1 -378.952 -90.6888 -378.952 -11303 115.406 -127.785 108.9 -13190.2 GPRESSURE: 3390300 692.361 -165.106 85.464 -126.326 637.451 297.955 -5.45961 172.238 -1272.97 PRESSAVG: 3390300 630.019 -48.8072 -23.8041 -48.8072 527.669 16.6275 -52.4743 14.9063 -1169.43 GPRESSAVG: 3390300 630.324 -50.053 -31.8088 -50.3046 530.308 17.0101 -42.3547 21.5835 -1160.82 ENERGY: 3390300 6321.5101 12193.0990 5011.4284 226.4685 -113318.0024 1140.0203 3.1488 0.0000 35153.8136 -53268.5137 307.9959 -88422.3272 -53087.0507 306.8236 -12062.4314 18.9478 454879.4894 -3.9124 -0.0613 SMD 3390400 -18.6084 -8.84142 -29.5011 0 -0 67.7485 PRESSURE: 3390400 -11936.6 1.20059 -187.926 1.20059 -11891 147.073 -220.13 149.91 -14052.8 GPRESSURE: 3390400 147.051 70.4798 39.2043 3.5554 99.7459 24.1236 -103.749 86.4416 -2028.2 PRESSAVG: 3390400 604.013 -50.6617 -5.75392 -50.6617 553.031 41.1569 -39.2826 42.4883 -1138.95 GPRESSAVG: 3390400 604.071 -41.1732 8.3823 -43.9253 547.137 39.3874 -47.6979 44.9738 -1150.83 ENERGY: 3390400 6348.4511 12303.9078 5006.6779 245.5167 -113110.5335 952.8588 1.4829 0.0000 35077.4568 -53174.1816 307.3269 -88251.6383 -52987.5807 307.9403 -12626.7909 -593.7993 455723.1834 6.0314 0.1244 SMD 3390500 -18.5947 -9.21818 -29.5773 0 -0 72.9735 PRESSURE: 3390500 -11288.2 -62.8008 99.9322 -62.8008 -11844.7 297.036 58.8975 292.461 -13005.7 GPRESSURE: 3390500 1198.39 233.707 72.1401 29.0172 481.558 281.101 177.303 218.121 -818.327 PRESSAVG: 3390500 606.875 -55.0439 24.4458 -55.0439 447.045 134.146 -12.0333 135.275 -986.011 GPRESSAVG: 3390500 603.087 -65.6793 13.5796 -58.745 461.624 134.181 -4.82738 134.096 -980.765 ENERGY: 3390500 6342.5513 12268.4968 4998.9707 251.4502 -113433.7109 1174.6326 1.8313 0.0000 35322.6966 -53073.0815 309.4755 -88395.7780 -52882.4707 308.3457 -12046.2119 287.2077 455307.7878 22.6364 27.9820 SMD 3390600 -18.9206 -9.36707 -29.7586 0 -0 85.4981 PRESSURE: 3390600 -12208 1.89218 -95.3075 1.89218 -11723.2 236.175 -117.83 227.883 -13254.8 GPRESSURE: 3390600 293.04 -3.86088 6.66025 8.45372 436.525 448.664 -32.9452 194.684 -1309.7 PRESSAVG: 3390600 495.629 -38.3682 -41.6196 -38.3682 490.809 215.059 -77.2966 209.327 -941.274 GPRESSAVG: 3390600 507.601 -43.6898 -41.8653 -31.7516 489.242 224.388 -77.5544 208.235 -944.325 ENERGY: 3390600 6343.1879 12283.2147 4941.9901 244.8858 -113128.4106 1118.2347 0.9322 0.0000 35183.0859 -53012.8793 308.2523 -88195.9652 -52826.7301 309.3047 -12395.3120 -193.3767 456382.6229 15.0550 17.5061 SMD 3390700 -19.1498 -8.84705 -29.2077 0 -0 47.1559 PRESSURE: 3390700 -11815.5 -65.9764 -226.238 -65.9764 -11451.4 218.891 -257.112 212.464 -12984.4 GPRESSURE: 3390700 737.259 -146.746 -56.6275 -193.102 875.281 310.26 76.8586 125.998 -829.346 PRESSAVG: 3390700 545.007 -118.38 -8.71704 -118.38 534.547 147.005 -29.8084 142.047 -1113.9 GPRESSAVG: 3390700 543.623 -102.056 -0.570558 -128.816 521.352 139.24 -32.1349 139.393 -1117.48 ENERGY: 3390700 6326.1192 12260.5970 5020.5062 260.5809 -113315.1590 1257.0794 1.7724 0.0000 35127.4422 -53061.0617 307.7648 -88188.5039 -52874.9708 308.4599 -12083.7567 261.0644 456103.5356 -11.4478 -17.5017 SMD 3390800 -19.5789 -8.71672 -29.214 0 -0 47.5241 PRESSURE: 3390800 -11970.2 -89.3754 -41.0265 -89.3754 -12580.7 213.849 -63.1315 213.518 -13383.7 GPRESSURE: 3390800 571.393 -62.3166 -209.684 -146.975 142.322 -22.157 -37.6607 146.33 -1076.95 PRESSAVG: 3390800 717.622 -127.822 58.9088 -127.822 376.072 185.739 28.2763 181.206 -965.191 GPRESSAVG: 3390800 709.046 -141.548 44.7043 -122.719 387.478 185.632 29.2273 196.338 -960.703 ENERGY: 3390800 6432.6978 12199.5550 4982.5707 245.5574 -113271.2529 1183.9555 0.8492 0.0000 35133.3800 -53092.6873 307.8168 -88226.0673 -52908.7628 308.5452 -12644.8774 -121.0800 455665.7330 42.8340 45.2737 SMD 3390900 -19.8077 -8.82696 -29.1369 0 -0 42.0943 PRESSURE: 3390900 -12037.5 268.722 184.707 268.722 -11967.1 113.735 180.59 109.211 -12906.4 GPRESSURE: 3390900 304.605 -14.1156 -72.6228 71.5501 173.712 114.159 0.595318 20.734 -1267.36 PRESSAVG: 3390900 516.725 -103.125 9.38505 -103.125 497.536 18.7556 -3.49609 15.2388 -1050.59 GPRESSAVG: 3390900 523.415 -94.3977 13.2767 -100.646 490.677 18.1533 1.9476 13.1667 -1050.07 ENERGY: 3390900 6343.0411 12202.2510 5004.5699 265.6685 -113027.8605 1029.1088 0.6845 0.0000 35133.8694 -53048.6673 307.8211 -88182.5367 -52865.4702 308.4719 -12303.6462 -263.0147 456441.9964 -12.1107 -11.9938 SMD 3391000 -19.4468 -8.90905 -29.171 0 -0 44.3962 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3391000 -12121.2 -263.453 86.639 -263.453 -12027.5 -197.245 85.1017 -207.435 -12488.8 GPRESSURE: 3391000 543.416 -265.122 163.77 -61.1726 276.963 19.192 109.267 -86.1219 -733.423 PRESSAVG: 3391000 543.922 -53.8025 49.0839 -53.8025 465.189 157.644 49.5952 148.502 -966.817 GPRESSAVG: 3391000 535.969 -49.8803 60.754 -55.9876 461.007 164.457 39.2806 141.275 -966.06 TIMING: 3391000 CPU: 78911.8, 0.0232585/step Wall: 78911.8, 0.0232585/step, 16.8559 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3391000 6333.4881 12335.1163 5027.5842 254.0698 -113314.3587 1198.8988 0.5743 0.0000 35255.4379 -52909.1892 308.8862 -88164.6271 -52727.0620 308.8503 -12212.4935 28.9854 455724.3444 14.0978 10.3051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3391000 WRITING COORDINATES TO DCD FILE AT STEP 3391000 WRITING COORDINATES TO RESTART FILE AT STEP 3391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3391000 FINISHED WRITING RESTART VELOCITIES SMD 3391100 -19.173 -8.84408 -29.4064 0 -0 60.6807 PRESSURE: 3391100 -12369.5 51.4888 54.9924 51.4888 -11684.6 174.328 37.6818 166.035 -13042.2 GPRESSURE: 3391100 359.51 223.838 46.7593 222.249 407.972 278.924 130.076 315.847 -1101.7 PRESSAVG: 3391100 699.88 -4.91201 -28.2504 -4.91201 329.7 126.934 -37.3023 120.65 -1033.14 GPRESSAVG: 3391100 701.217 -7.15453 -35.7132 -4.82814 335.113 122.787 -18.8835 126.672 -1033 ENERGY: 3391100 6401.9019 12236.1458 4989.2786 242.7304 -113022.3608 1071.2827 1.5644 0.0000 35197.2680 -52882.1890 308.3766 -88079.4571 -52702.6099 308.8600 -12365.4454 -111.4042 456795.0032 -1.1864 1.1092 SMD 3391200 -18.8762 -8.95853 -29.2901 0 -0 52.5358 PRESSURE: 3391200 -12382.8 -164.095 -71.5177 -164.095 -12181.1 270.835 -92.8072 263.069 -12919.9 GPRESSURE: 3391200 127.013 13.0282 52.9406 -145.55 98.7082 361.52 0.0171657 275.504 -979.444 PRESSAVG: 3391200 590.985 -42.4889 64.7908 -42.4889 467.921 120.456 45.7524 111.752 -1045.43 GPRESSAVG: 3391200 586.185 -46.5542 66.6127 -44.546 458.525 107.062 32.1833 114.108 -1040.59 ENERGY: 3391200 6397.2720 12160.6600 5003.4826 248.2430 -113371.7245 1294.0145 2.2031 0.0000 35374.4022 -52891.4469 309.9285 -88265.8491 -52699.3182 309.1722 -12494.5772 -251.2407 456609.1129 4.4922 1.3722 SMD 3391300 -18.2512 -8.93049 -29.2898 0 -0 52.4455 PRESSURE: 3391300 -11465.1 -495.602 218.799 -495.602 -12157.5 39.8926 205.013 26.8098 -13032.1 GPRESSURE: 3391300 718.86 -451.82 249.724 -318.049 285.875 58.9097 153.328 134.197 -1022.42 PRESSAVG: 3391300 601.331 -5.21851 51.2623 -5.21851 500.41 146.868 34.3146 133.055 -1020.55 GPRESSAVG: 3391300 594.643 -5.69168 42.4111 -6.0794 502.79 160.689 34.7244 124.346 -1024.64 ENERGY: 3391300 6384.9259 12178.3095 5009.8256 255.4459 -113046.2286 975.9255 1.6762 0.0000 35368.1724 -52871.9476 309.8739 -88240.1200 -52683.2299 309.5635 -12218.2255 -5.8932 456767.5705 27.0627 24.2636 SMD 3391400 -18.6324 -8.57549 -29.2005 0 -0 46.1672 PRESSURE: 3391400 -12212.9 -112.438 -111.898 -112.438 -12271.6 335.159 -116.927 315.345 -13358.3 GPRESSURE: 3391400 143.869 -78.7245 68.0757 -179.552 -240.524 241.811 -204.161 226.347 -1221.69 PRESSAVG: 3391400 484.185 -113.199 59.2992 -113.199 518.703 107.457 46.7683 93.2019 -999.383 GPRESSAVG: 3391400 496.89 -108.745 67.5501 -119.497 523.79 95.6933 44.7323 95.4837 -998.832 ENERGY: 3391400 6418.2126 12266.9362 5054.5694 259.2212 -113328.9298 1055.5329 1.4704 0.0000 35390.7097 -52882.2774 310.0714 -88272.9871 -52693.4061 309.3009 -12614.2811 -439.4473 457432.6756 1.1685 7.2827 SMD 3391500 -18.8678 -9.24172 -29.251 0 -0 49.605 PRESSURE: 3391500 -11940.1 56.1507 39.2499 56.1507 -11051.3 -64.4186 26.9421 -78.2468 -12905.4 GPRESSURE: 3391500 327.662 -136.022 33.3995 -87.8299 778.591 35.3146 -74.2789 -53.9831 -1107.93 PRESSAVG: 3391500 574.572 -49.0085 46.0453 -49.0085 521.166 50.1553 36.6466 29.1235 -1000.06 GPRESSAVG: 3391500 575.451 -59.4974 49.6574 -42.3253 516.658 62.8329 34.2853 28.4046 -1002.24 ENERGY: 3391500 6316.5927 12239.4752 4978.0025 254.2744 -113009.0159 991.5544 1.6699 0.0000 35309.8547 -52917.5920 309.3630 -88227.4468 -52728.2975 309.6360 -11965.6012 -0.5599 457249.7720 31.8915 29.9579 SMD 3391600 -18.9138 -9.69196 -29.3964 0 -0 59.6401 PRESSURE: 3391600 -11942.1 254.483 59.4127 254.483 -12253.1 -289.358 47.2386 -306.482 -12954.4 GPRESSURE: 3391600 336.392 51.4002 -70.1948 -242.645 144.826 -254.035 -110.255 -151.991 -1052.34 PRESSAVG: 3391600 579.19 67.3125 23.2949 67.3125 476.795 -12.332 8.57844 -27.9921 -1032.01 GPRESSAVG: 3391600 578.506 66.3303 19.5107 58.3425 477.844 -21.0077 4.25529 -17.7282 -1029.64 ENERGY: 3391600 6402.3360 12262.6535 5008.8135 250.2808 -113321.5086 1178.3718 1.5490 0.0000 35271.9926 -52945.5113 309.0313 -88217.5039 -52757.0426 309.2779 -12383.2379 -190.3748 456698.0281 7.9913 8.9024 SMD 3391700 -19.1683 -9.43967 -29.6526 0 -0 77.3747 PRESSURE: 3391700 -11663.9 75.9692 102.547 75.9692 -12104.6 255.171 83.4379 242.207 -13352.1 GPRESSURE: 3391700 591.924 -27.0559 -117.227 -163.841 125.89 147.322 -15.9891 177.605 -1470.76 PRESSAVG: 3391700 637.719 35.1398 41.6482 35.1398 341.975 11.9464 24.0942 -1.73905 -1077.67 GPRESSAVG: 3391700 635.459 47.5846 38.5861 33.863 355.942 5.99709 23.0002 -1.71153 -1080.41 ENERGY: 3391700 6372.9288 12236.8175 5006.6822 256.9702 -113138.2156 1026.1406 1.1386 0.0000 35304.3797 -52933.1579 309.3150 -88237.5376 -52743.9235 308.7820 -12373.5273 -250.9820 457970.5312 -32.6574 -29.6691 SMD 3391800 -18.4772 -9.294 -29.1096 0 -0 39.5757 PRESSURE: 3391800 -11544.2 -227.277 117.154 -227.277 -11618.1 -355.4 108.485 -371.848 -13133.7 GPRESSURE: 3391800 780.77 -221.858 -20.0875 -272.636 526.067 -267.224 156.69 -186.462 -911.285 PRESSAVG: 3391800 777.933 -31.3244 -1.79438 -31.3244 421.037 77.8074 -14.7693 62.6402 -1238.29 GPRESSAVG: 3391800 771.364 -36.8922 2.61488 -27.0142 399.504 92.506 -8.56678 52.5626 -1228.09 ENERGY: 3391800 6374.2717 12217.1786 4999.5342 264.1427 -113321.0089 1368.6148 1.2414 0.0000 35161.5969 -52934.4286 308.0640 -88096.0255 -52745.1310 308.5923 -12098.6769 131.8503 457673.1156 -13.1077 -19.0735 SMD 3391900 -18.6276 -8.92793 -29.1831 0 -0 44.611 PRESSURE: 3391900 -10925.3 -17.4862 254.665 -17.4862 -11385.6 -127.385 245.465 -136.387 -12791.3 GPRESSURE: 3391900 875.524 77.3671 91.8315 -53.6045 793.429 -80.3449 70.5457 35.0679 -672.691 PRESSAVG: 3391900 630.971 -38.9241 127.96 -38.9241 473.154 77.9264 117.65 63.3601 -1074.79 GPRESSAVG: 3391900 634.272 -43.0248 138.282 -28.8568 471.378 83.1775 116.299 61.5934 -1079.37 ENERGY: 3391900 6371.2497 12363.0388 5008.8707 247.6458 -113402.6457 1285.3511 0.7169 0.0000 35304.9030 -52820.8697 309.3196 -88125.7727 -52637.0325 309.2929 -11700.7124 332.0873 457927.9661 9.7789 8.7594 SMD 3392000 -18.4316 -9.14603 -29.2756 0 -0 50.9687 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3392000 -11336 8.64386 77.8019 8.64386 -12402.1 -102.685 70.8053 -113.531 -13352.1 GPRESSURE: 3392000 427.436 25.6704 150.555 31.7733 -168.316 -7.75073 203.419 -205.256 -1504.22 PRESSAVG: 3392000 695.217 111.048 81.8537 111.048 463.118 87.7787 71.3295 72.7112 -1140.8 GPRESSAVG: 3392000 689.731 112.957 66.6376 105.686 469.899 76.0083 76.8685 80.852 -1141.6 TIMING: 3392000 CPU: 78935.2, 0.0233745/step Wall: 78935.2, 0.0233745/step, 16.9335 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3392000 6429.0510 12226.2020 4970.1013 246.8369 -113283.2572 1311.3564 0.3602 0.0000 35230.5683 -52868.7809 308.6683 -88099.3492 -52672.6730 308.7942 -12363.4115 -415.0320 457874.5625 5.8468 6.0091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3392000 WRITING COORDINATES TO DCD FILE AT STEP 3392000 WRITING COORDINATES TO RESTART FILE AT STEP 3392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3392000 FINISHED WRITING RESTART VELOCITIES SMD 3392100 -18.4426 -9.01938 -29.6776 0 -0 78.834 PRESSURE: 3392100 -11226.8 -192.617 239.787 -192.617 -11924.8 91.5861 229.726 80.3431 -13299.3 GPRESSURE: 3392100 484.66 -289.374 210.559 -216.965 107.903 -102.057 204.467 -17.8104 -1311.78 PRESSAVG: 3392100 764.344 36.3429 124.132 36.3429 437.449 26.2166 115.579 13.6835 -1132.36 GPRESSAVG: 3392100 768.046 39.43 132.143 34.5817 443.664 30.0695 113.311 11.1882 -1137.24 ENERGY: 3392100 6401.5351 12387.5710 4973.0389 240.0965 -113373.1453 1200.0120 0.5092 0.0000 35209.8639 -52960.5188 308.4869 -88170.3827 -52773.5395 308.5198 -12150.3370 -239.7388 457677.5700 23.1437 24.8239 SMD 3392200 -18.6973 -9.26932 -29.3823 0 -0 58.2456 PRESSURE: 3392200 -12110.3 -136.294 59.9228 -136.294 -11590.2 306.008 38.3141 304.327 -13245.5 GPRESSURE: 3392200 218.194 83.7577 40.2252 -113.794 318.727 220.297 240.986 79.695 -1494.22 PRESSAVG: 3392200 670.219 -0.956148 52.756 -0.956148 501.245 91.5063 35.5336 83.3631 -1136.64 GPRESSAVG: 3392200 684.128 10.3387 38.4711 0.127249 494.574 91.3607 52.3195 73.2977 -1131.51 ENERGY: 3392200 6412.0499 12238.0595 4969.6876 241.1043 -112986.0492 1021.9471 0.9423 0.0000 35162.1136 -52940.1449 308.0686 -88102.2584 -52757.6459 308.7535 -12315.3299 -319.1009 458210.8692 11.6070 15.7303 LDB: ============= START OF LOAD BALANCING ============== 78984.2 LDB: ============== END OF LOAD BALANCING =============== 78984.2 SMD 3392300 -19.1504 -9.29778 -29.3854 0 -0 58.3894 PRESSURE: 3392300 -11653.4 72.4524 105.103 72.4524 -11233 157.933 80.8662 158.981 -13013 GPRESSURE: 3392300 821.716 -50.7307 -24.2027 109.207 966.704 15.9566 89.8244 84.4043 -1093.25 PRESSAVG: 3392300 608.412 -4.61037 -40.9194 -4.61037 472.568 144.708 -64.8883 146.398 -1080.45 GPRESSAVG: 3392300 604.985 -18.3554 -35.8131 -5.29289 476.876 145.329 -85.1081 162.208 -1080.46 ENERGY: 3392300 6445.6280 12240.0591 4934.6255 249.3524 -113503.4807 1521.3178 0.9230 0.0000 35179.1671 -52932.4079 308.2180 -88111.5750 -52746.8177 308.8105 -11966.4435 231.7228 457490.6045 0.1757 0.4658 LDB: ============= START OF LOAD BALANCING ============== 78986.5 LDB: TIME 78986.5 LOAD: AVG 1.54181 MAX 1.58907 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25854 LDB: TIME 78986.5 LOAD: AVG 1.54181 MAX 1.58907 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25854 LDB: ============== END OF LOAD BALANCING =============== 78986.5 SMD 3392400 -19.4593 -9.38519 -29.1628 0 -0 42.8517 PRESSURE: 3392400 -11549.2 82.1998 -55.6142 82.1998 -11693.5 149.84 -71.2365 151.776 -12889.1 GPRESSURE: 3392400 594.211 -32.4366 -2.14817 36.6411 679.537 -129.676 191.734 -31.5292 -948.325 PRESSAVG: 3392400 640.967 24.0424 10.0984 24.0424 471.19 -17.7757 -8.20683 -13.6863 -1146.82 GPRESSAVG: 3392400 637.165 31.5237 11.6924 24.7495 464.001 -19.3891 -5.61855 -19.7851 -1147.62 ENERGY: 3392400 6367.1750 12186.6332 4932.7443 240.1512 -113178.3557 1256.4425 1.1033 0.0000 35191.9958 -53002.1104 308.3304 -88194.1061 -52811.5530 308.5516 -12043.8994 108.4741 458354.6383 -11.5546 -15.4845 SMD 3392500 -18.8887 -9.36323 -29.0614 0 -0 35.74 PRESSURE: 3392500 -11613.3 -204.725 -61.6146 -204.725 -11725.6 -62.0647 -86.0291 -55.0002 -12989 GPRESSURE: 3392500 310.388 98.7245 -112.844 -10.0899 460.923 -83.5053 127.002 81.7569 -1054.7 PRESSAVG: 3392500 568.657 124.401 27.18 124.401 464.712 69.6787 10.7663 76.2441 -1038.87 GPRESSAVG: 3392500 563.712 122.14 27.5345 127.379 464.536 74.442 18.9669 78.0208 -1038.65 ENERGY: 3392500 6309.3107 12186.7325 4941.7914 249.7453 -113082.1941 1296.3250 1.6766 0.0000 35040.8638 -53055.7488 307.0063 -88096.6126 -52868.1059 307.6601 -12109.2869 -94.4626 457591.1646 -1.8326 -3.4660 SMD 3392600 -19.0178 -9.51522 -29.3305 0 -0 54.3705 PRESSURE: 3392600 -11682.6 7.43404 -92.0109 7.43404 -11932.3 -107.797 -121.233 -103.131 -12650.7 GPRESSURE: 3392600 598.064 44.6184 0.877957 94.283 445.271 41.063 -168.71 64.1765 -763.445 PRESSAVG: 3392600 584.559 8.12893 28.9173 8.12893 392.028 92.2389 3.31429 99.7291 -933.419 GPRESSAVG: 3392600 587.488 15.4028 42.7721 9.91967 401.054 84.6356 -4.77309 92.2134 -936.451 ENERGY: 3392600 6441.0655 12113.4554 4999.6236 250.5688 -113552.5085 1342.4043 1.5468 0.0000 35310.5872 -53093.2569 309.3694 -88403.8440 -52914.8609 308.1055 -12088.5292 93.2968 456647.6282 14.3891 17.3638 SMD 3392700 -19.3537 -8.94413 -28.4669 0 0 -5.7055 PRESSURE: 3392700 -11120.8 -322.122 275.209 -322.122 -11695.9 -193.723 252.946 -190.137 -12969.9 GPRESSURE: 3392700 1172.19 -273.868 293.516 -161.32 433.995 -105.074 53.7801 189.328 -872.848 PRESSAVG: 3392700 691.513 10.6654 29.2734 10.6654 334.763 -3.29397 5.63434 1.62007 -1003.27 GPRESSAVG: 3392700 692.433 -8.5944 12.9622 10.9309 334.054 0.108461 12.1335 15.8851 -1002.55 ENERGY: 3392700 6319.4738 12152.7172 4950.6507 240.7893 -113227.7098 1262.1331 0.8181 0.0000 35230.4096 -53070.7180 308.6669 -88301.1276 -52884.8905 308.8642 -11928.8777 244.4459 457357.6136 7.6699 7.9792 SMD 3392800 -19.6557 -8.47067 -28.5303 0 0 -1.37076 PRESSURE: 3392800 -12006.5 422.406 -36.811 422.406 -11977.8 62.67 -62.7037 72.5836 -13669.9 GPRESSURE: 3392800 231.104 339.56 34.2479 260.481 27.51 147.536 135.093 128.447 -1526.63 PRESSAVG: 3392800 678.048 94.3885 -32.4348 94.3885 275.408 -27.4073 -62.0613 -20.9585 -1038.23 GPRESSAVG: 3392800 678.821 101.165 -21.7395 82.6708 270.536 -32.4051 -64.6348 -24.0827 -1036.34 ENERGY: 3392800 6376.6278 12181.1253 4983.7980 242.1210 -113199.2209 1275.3765 1.4952 0.0000 35005.2818 -53133.3953 306.6945 -88138.6771 -52951.4870 307.7810 -12551.4054 -422.6714 457345.5897 -28.2596 -28.9927 SMD 3392900 -19.7092 -8.74608 -29.2586 0 -0 49.1654 PRESSURE: 3392900 -11267.5 41.5481 104.759 41.5481 -12263.1 47.4505 79.9395 58.3009 -13105.7 GPRESSURE: 3392900 619.855 148.587 112.871 39.3222 -60.6205 23.8622 -94.3891 138.502 -1170.92 PRESSAVG: 3392900 743.979 77.4572 -10.5786 77.4572 441.291 62.3671 -33.8701 72.8043 -1156.54 GPRESSAVG: 3392900 734.988 85.063 -15.2588 84.1422 445.283 67.7641 -34.908 72.3309 -1153.44 ENERGY: 3392900 6367.4331 12233.6150 5037.6334 244.3833 -112993.4149 1104.0051 1.1223 0.0000 34988.0167 -53017.2059 306.5432 -88005.2225 -52833.0326 307.7814 -12212.0910 -203.8939 457169.9303 9.5750 8.9447 SMD 3393000 -19.6153 -8.74079 -29.3139 0 -0 52.9382 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3393000 -11470.9 331.483 5.84848 331.483 -11333.8 232.241 -23.8141 242.592 -13050.7 GPRESSURE: 3393000 723.388 353.66 -44.4641 260.978 727.023 19.8036 -206.353 134.347 -1064.19 PRESSAVG: 3393000 643.165 43.085 -5.75914 43.085 450.715 67.2686 -33.323 79.7445 -1121.84 GPRESSAVG: 3393000 653.4 36.1088 -8.85031 51.017 445.689 55.0912 -25.6862 75.9812 -1124.98 TIMING: 3393000 CPU: 78958.5, 0.023317/step Wall: 78958.5, 0.023317/step, 16.8854 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3393000 6418.7889 12358.0077 5025.7876 256.7651 -113140.7213 1057.1332 1.5913 0.0000 34971.4662 -53051.1812 306.3982 -88022.6475 -52864.5440 307.6277 -11951.7793 128.7422 456875.0188 -9.3199 -8.6292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3393000 WRITING COORDINATES TO DCD FILE AT STEP 3393000 WRITING COORDINATES TO RESTART FILE AT STEP 3393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3393000 FINISHED WRITING RESTART VELOCITIES SMD 3393100 -19.2726 -8.37881 -28.912 0 -0 24.9433 PRESSURE: 3393100 -11188.3 78.7193 19.0524 78.7193 -11899.4 10.8979 4.93261 23.0788 -13009.5 GPRESSURE: 3393100 730.651 35.1046 142.115 146.144 541.429 -77.0912 -86.609 139.501 -1068.12 PRESSAVG: 3393100 632.127 28.2246 -32.4459 28.2246 468.301 113.264 -57.4784 122.686 -1244.6 GPRESSAVG: 3393100 628.41 26.9788 -25.2208 22.7357 468.874 121.812 -62.3562 123.935 -1243.93 ENERGY: 3393100 6473.1231 12337.4291 4995.5638 251.2018 -113394.3579 1140.0392 0.5604 0.0000 35205.7278 -52990.7128 308.4507 -88196.4405 -52802.5073 308.4059 -12032.4254 67.9881 456292.0352 -48.0584 -48.8837 SMD 3393200 -19.0761 -8.72222 -28.9667 0 -0 28.6746 PRESSURE: 3393200 -11577 -291.965 112.118 -291.965 -12214.9 172.183 114.164 180.779 -13154.9 GPRESSURE: 3393200 701.793 -86.2119 114.194 20.5269 544.31 -12.3071 14.2306 123.854 -1226.08 PRESSAVG: 3393200 673.182 -52.5865 37.8023 -52.5865 516.913 17.7754 28.4254 27.1983 -1155.13 GPRESSAVG: 3393200 664.813 -51.4815 24.0511 -48.7283 524.28 18.1658 28.9385 31.9993 -1152.16 ENERGY: 3393200 6397.7611 12169.8986 5040.6290 244.8146 -113246.8506 1132.5597 0.5007 0.0000 35248.4482 -53012.2387 308.8250 -88260.6869 -52825.6001 309.1157 -12315.6196 6.6740 456063.3153 11.6548 12.3098 SMD 3393300 -19.0987 -9.055 -29.2533 0 -0 48.5144 PRESSURE: 3393300 -11685.2 -105.812 83.7806 -105.812 -12204.3 -103.58 85.2634 -87.8494 -13517.7 GPRESSURE: 3393300 468.042 -174.573 197.609 -96.1569 41.0856 -163.404 -8.42053 148.227 -1344.04 PRESSAVG: 3393300 646.725 -30.556 77.1222 -30.556 492.629 38.3466 72.9865 50.3345 -1060.84 GPRESSAVG: 3393300 653.186 -19.4474 92.1585 -34.0899 485.278 42.9331 66.3624 51.042 -1064.54 ENERGY: 3393300 6472.4011 12205.3968 5001.3064 230.7426 -113190.8339 1029.3614 0.8472 0.0000 35267.7337 -52983.0447 308.9939 -88250.7784 -52798.0568 309.2802 -12469.0509 -278.3056 456344.6453 26.1713 24.6413 SMD 3393400 -19.2263 -8.84225 -29.0673 0 -0 35.5227 PRESSURE: 3393400 -11152.4 147.802 -21.1326 147.802 -11844.7 -93.9935 -38.9123 -78.9434 -13360.7 GPRESSURE: 3393400 895.397 36.4416 45.635 64.993 597.548 -97.503 -13.0287 209.297 -1074.91 PRESSAVG: 3393400 757.872 50.8774 123.069 50.8774 511.835 -3.16766 115.066 10.3183 -1245.59 GPRESSAVG: 3393400 757.826 51.3785 108.737 45.4402 508.706 -3.05783 117.461 -2.66873 -1244.81 ENERGY: 3393400 6300.2924 12109.3313 5027.5078 262.8961 -113506.0717 1572.8868 0.7732 0.0000 35234.7433 -52997.6407 308.7049 -88232.3839 -52819.0633 308.9048 -12119.2538 139.3463 455460.5283 8.0385 7.2397 SMD 3393500 -19.3391 -8.6499 -28.9026 0 -0 24.0147 PRESSURE: 3393500 -11418.6 195.678 185.632 195.678 -11757.4 -133.206 176.874 -128.723 -13519.1 GPRESSURE: 3393500 475.665 98.9239 112.535 230.783 582.787 -141.155 3.45345 82.3183 -1308.69 PRESSAVG: 3393500 679.535 36.2291 35.6777 36.2291 578.118 78.8911 23.9486 89.3811 -1242.84 GPRESSAVG: 3393500 678.816 29.0638 32.2811 32.4909 583.335 77.8815 25.2057 105.195 -1238.31 ENERGY: 3393500 6390.9655 12184.8067 5014.6285 253.6233 -113215.6280 1038.2659 0.5035 0.0000 35354.0220 -52978.8125 309.7500 -88332.8345 -52785.5466 309.3454 -12231.7112 -83.4139 456331.5101 4.9374 7.9470 SMD 3393600 -19.715 -8.53543 -28.7885 0 -0 16.0145 PRESSURE: 3393600 -10665.6 -67.4716 181.045 -67.4716 -11559.7 -122.857 169.838 -113.71 -13545.8 GPRESSURE: 3393600 1197.75 129.355 120.158 -14.9035 804.692 33.6802 331.955 -95.9973 -1168.42 PRESSAVG: 3393600 699.454 29.1648 123.693 29.1648 493.48 -4.38867 111.444 0.58279 -1129.88 GPRESSAVG: 3393600 699.317 25.5998 132.464 44.9924 492.17 -7.83084 108.402 -4.97804 -1123.99 ENERGY: 3393600 6331.0048 12179.3510 5021.2373 245.8392 -113268.4138 1205.4648 1.1873 0.0000 35320.6890 -52963.6404 309.4579 -88284.3294 -52775.7809 309.9770 -11923.6979 278.0079 455403.7670 21.0177 22.5005 SMD 3393700 -19.3618 -8.7759 -28.7468 0 -0 13.0456 PRESSURE: 3393700 -11744.2 192.227 84.5317 192.227 -12407.6 400.975 89.387 426.053 -14173.5 GPRESSURE: 3393700 420.66 177.899 -81.2175 72.4387 122.172 295.363 1.4215 348.121 -1875.82 PRESSAVG: 3393700 719.206 111.112 37.7639 111.112 517.231 102.006 38.1275 118.616 -1159.9 GPRESSAVG: 3393700 724.212 111.044 34.5385 100.288 513.989 104.731 41.9955 109.116 -1170.53 ENERGY: 3393700 6453.1630 12201.6058 4996.7569 259.4540 -113028.8436 1007.1319 2.6339 0.0000 35229.7377 -52878.3605 308.6611 -88108.0982 -52694.3927 308.4510 -12775.0915 -444.3304 456252.7376 25.5138 22.5580 SMD 3393800 -18.9312 -9.01731 -28.668 0 -0 7.50358 PRESSURE: 3393800 -11303.2 63.6617 222.198 63.6617 -12138.7 -94.731 211.496 -82.6459 -12940 GPRESSURE: 3393800 856.963 -108.605 -28.777 181.917 400.669 -30.0669 112.124 -85.6776 -1154.32 PRESSAVG: 3393800 703.542 36.2838 -36.6407 36.2838 506.018 104.808 -41.3696 123.684 -1151.85 GPRESSAVG: 3393800 693.955 32.1218 -38.9811 45.7368 505.807 100.571 -44.4472 138.97 -1149.1 ENERGY: 3393800 6319.1147 12359.1341 5094.5753 248.4613 -113335.1865 1258.9530 1.1265 0.0000 35249.2286 -52804.5930 308.8318 -88053.8216 -52614.7926 309.3709 -12127.3074 34.4362 456019.4992 19.2353 16.8860 SMD 3393900 -19.3313 -9.02261 -29.1801 0 -0 43.014 PRESSURE: 3393900 -11250.5 -289.25 326.078 -289.25 -10997 141.716 303.847 147.762 -13352.4 GPRESSURE: 3393900 965.666 9.94506 248.967 -128.345 1078.38 6.82904 85.8112 84.8766 -1108.82 PRESSAVG: 3393900 711.537 115.759 -36.5439 115.759 504.36 -52.5838 -52.9258 -44.8622 -1184.76 GPRESSAVG: 3393900 713.088 119.261 -38.5964 110.173 501.066 -46.4424 -51.5707 -64.0476 -1187.67 ENERGY: 3393900 6377.8933 12225.0608 5040.7125 249.6937 -113459.3074 1409.3782 0.5709 0.0000 35347.3318 -52808.6663 309.6913 -88155.9981 -52620.0521 309.2132 -11866.6128 311.7419 454778.4700 10.3802 8.8274 SMD 3394000 -18.9816 -8.94488 -28.5845 0 -0 1.56001 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3394000 -10767.6 60.7568 -346.2 60.7568 -11119.9 -237.176 -349.121 -238.875 -13371.9 GPRESSURE: 3394000 1319.47 259.784 -235.718 78.135 938.858 -62.8454 -303.739 -195.644 -1131.32 PRESSAVG: 3394000 694.335 107.494 -0.074579 107.494 491.277 91.1993 -12.3549 94.2635 -1238.18 GPRESSAVG: 3394000 694.823 115.46 8.06173 108.607 496.644 96.8211 -12.1699 106.518 -1232.89 TIMING: 3394000 CPU: 78982, 0.0235197/step Wall: 78982, 0.0235197/step, 17.0256 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3394000 6381.0268 12310.0488 5080.5888 264.8204 -113094.3088 1133.7640 0.0907 0.0000 35293.3092 -52630.6601 309.2180 -87923.9693 -52447.5231 309.7420 -11753.1356 375.6715 455053.8444 -17.5232 -13.8067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3394000 WRITING COORDINATES TO DCD FILE AT STEP 3394000 WRITING COORDINATES TO RESTART FILE AT STEP 3394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3394000 FINISHED WRITING RESTART VELOCITIES SMD 3394100 -19.3105 -9.15925 -29.0459 0 -0 33.5535 PRESSURE: 3394100 -11631.2 -279.583 -279.972 -279.583 -11467.1 -0.319991 -290.911 1.6586 -12645.1 GPRESSURE: 3394100 614.986 -106.538 -125.553 -236.638 518.521 199.707 -292.696 109.532 -546.697 PRESSAVG: 3394100 754.422 -25.0514 7.18227 -25.0514 426.978 52.4858 1.13902 50.9539 -1154.95 GPRESSAVG: 3394100 757.516 -36.4478 11.3548 -17.3922 432.196 38.0787 -5.39834 51.8412 -1153 ENERGY: 3394100 6415.1035 12277.0217 5096.1133 265.0017 -113211.3465 1175.3091 0.4663 0.0000 35297.6484 -52684.6823 309.2560 -87982.3308 -52498.9115 310.2727 -11914.4875 195.6031 455214.2341 8.8156 12.2377 SMD 3394200 -18.8646 -8.76835 -28.9428 0 -0 26.318 PRESSURE: 3394200 -12221.8 50.1459 -152.655 50.1459 -11648.5 -224.621 -151.758 -219.361 -13536.3 GPRESSURE: 3394200 114.84 53.4112 -129.33 243.467 238.533 -81.3228 -27.9535 -199.812 -1494 PRESSAVG: 3394200 702.211 0.317168 33.678 0.317168 427.718 50.7077 22.1346 54.9524 -1059.13 GPRESSAVG: 3394200 711.498 4.07781 20.9676 -21.9643 423.653 58.8874 22.0785 49.3887 -1065.5 ENERGY: 3394200 6479.1289 12269.2780 5036.1323 254.7770 -113065.1122 1143.7515 0.7566 0.0000 35231.3650 -52649.9229 308.6753 -87881.2879 -52462.2519 309.9844 -12468.9061 -380.2082 457606.2168 23.5994 23.2170 SMD 3394300 -19.0214 -8.91815 -29.3058 0 -0 51.4722 PRESSURE: 3394300 -11262.7 298.277 361.792 298.277 -11246 -119.391 361.385 -106.869 -13911.5 GPRESSURE: 3394300 891.263 221.119 266.96 129.979 532.033 -44.175 303.192 52.2615 -1692.24 PRESSAVG: 3394300 633.336 10.5744 74.0804 10.5744 595.222 167.973 68.5778 176.824 -1290.72 GPRESSAVG: 3394300 621.162 2.28105 82.1006 23.6073 594.399 160.608 65.9186 181.309 -1290.5 ENERGY: 3394300 6494.4092 12203.8647 5131.0204 247.0732 -113269.2272 1292.9977 0.6586 0.0000 35279.8054 -52619.3980 309.0997 -87899.2034 -52431.2438 310.3067 -12140.0756 -89.6467 457311.1263 -20.7211 -24.9787 SMD 3394400 -18.7497 -9.16742 -28.8866 0 -0 22.2741 PRESSURE: 3394400 -11516.5 137.551 326.774 137.551 -11239.1 114.837 331.346 130.738 -12635.1 GPRESSURE: 3394400 1164.08 102.474 412.53 217.224 733.896 132.575 42.1149 112.902 -904.85 PRESSAVG: 3394400 636.797 -13.6424 186.594 -13.6424 544.486 110.131 189.728 122.14 -1194.92 GPRESSAVG: 3394400 645.361 -1.77159 174.215 -19.2394 551.882 119.775 201.029 120.18 -1206.3 ENERGY: 3394400 6492.4435 12179.4984 5093.4404 250.5550 -113479.5528 1430.3754 0.7829 0.0000 35354.8731 -52677.5841 309.7574 -88032.4572 -52492.4147 310.2499 -11796.8665 331.0419 456287.4121 -4.5470 -3.0204 SMD 3394500 -19.3134 -9.05537 -28.8485 0 -0 19.561 PRESSURE: 3394500 -11339.8 108.328 503.088 108.328 -12080.2 248.555 506.279 266.847 -12691.4 GPRESSURE: 3394500 1059.87 141.962 245.601 -147.771 305.454 187.756 374.121 127.687 -857.599 PRESSAVG: 3394500 819.938 20.1385 88.3856 20.1385 350.298 209.639 94.4934 226.477 -1164.49 GPRESSAVG: 3394500 813.271 22.9104 101.79 29.6301 344.395 200.166 73.2243 212.889 -1156.08 ENERGY: 3394500 6418.4354 12162.5635 5054.0013 246.2623 -113233.8330 1274.6490 0.6581 0.0000 35327.4470 -52749.8163 309.5171 -88077.2633 -52565.9304 310.6090 -12037.1270 169.2404 456311.0669 1.9149 0.5302 SMD 3394600 -19.3215 -8.48511 -28.8112 0 -0 16.8984 PRESSURE: 3394600 -11494.1 86.3226 73.239 86.3226 -12543.3 330.095 72.9136 348.977 -13379.9 GPRESSURE: 3394600 802.384 320.3 151.406 -146.304 17.9658 333.139 257.86 400.823 -1180.04 PRESSAVG: 3394600 885.131 -42.4624 197.207 -42.4624 289.816 86.6302 200.525 104.679 -1104.61 GPRESSAVG: 3394600 886.317 -50.8913 191.328 -42.8095 291.871 94.013 217.225 119.901 -1100.07 ENERGY: 3394600 6362.8450 12264.3363 5116.6318 261.6160 -113456.2740 1304.7458 0.7783 0.0000 35384.5479 -52760.7728 310.0174 -88145.3207 -52572.6445 309.1394 -12472.4235 -119.8976 455404.9909 23.4468 26.0390 SMD 3394700 -19.1623 -8.48119 -28.5664 0 0 -0.177939 PRESSURE: 3394700 -11354.8 -266.483 262.393 -266.483 -11984.3 131.488 245.95 145.127 -13261.8 GPRESSURE: 3394700 869.332 -208.875 316.694 -294.075 782.643 306.791 225.14 92.0195 -1105.12 PRESSAVG: 3394700 668.728 -30.4492 152.825 -30.4492 396.543 114.924 144.962 128.367 -1103.64 GPRESSAVG: 3394700 671.04 -27.5046 155.559 -38.0139 393.159 116.05 145.551 120.531 -1101.37 ENERGY: 3394700 6483.5805 12311.5708 5039.6311 253.6604 -113552.2250 1373.2598 0.9890 0.0000 35198.0559 -52891.4774 308.3835 -88089.5333 -52707.1153 309.9382 -12200.2772 182.2863 454601.8314 -12.7905 -12.3904 SMD 3394800 -19.3044 -8.86127 -28.5789 0 -0 0.617893 PRESSURE: 3394800 -11608.7 -2.53389 245.399 -2.53389 -11593 -109.801 241.5 -99.8494 -13078 GPRESSURE: 3394800 620.191 27.4979 181.16 32.4689 810.06 149.558 232.672 99.4511 -915.607 PRESSAVG: 3394800 743.743 52.3033 70.8717 52.3033 411.798 51.851 64.0957 65.1394 -1027.5 GPRESSAVG: 3394800 745.807 43.521 69.8823 48.3055 410.126 50.3627 51.9216 70.1116 -1034.29 ENERGY: 3394800 6407.9787 12243.2381 5056.9493 261.4079 -113311.3806 1126.6836 0.9061 0.0000 35252.1160 -52962.1009 308.8571 -88214.2169 -52781.5203 309.4080 -12093.2091 171.5483 455559.4273 42.6811 40.5488 SMD 3394900 -19.2582 -9.13968 -28.9735 0 -0 27.9653 PRESSURE: 3394900 -11514.7 -56.7018 115.026 -56.7018 -11925.3 -147.842 106.946 -132.558 -13005.7 GPRESSURE: 3394900 774.02 1.96359 25.0997 -87.6535 499.039 -127.743 4.98718 -19.9772 -974.237 PRESSAVG: 3394900 607.38 7.92793 125.578 7.92793 348.536 -13.3395 117.663 0.0806745 -975.498 GPRESSAVG: 3394900 598.564 22.7679 116.447 11.4552 353.019 -11.3736 130.297 2.72319 -973.437 ENERGY: 3394900 6423.8915 12156.0504 5055.9121 247.8859 -113318.0497 1140.6529 0.7819 0.0000 35361.2994 -52931.5756 309.8137 -88292.8750 -52740.5925 309.1687 -12148.5454 99.6074 454996.8162 -6.5273 -7.2845 SMD 3395000 -19.0196 -9.43875 -29.2576 0 -0 47.6319 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3395000 -11096.4 407.622 313.56 407.622 -11843.4 90.7444 319.02 102.469 -13730.5 GPRESSURE: 3395000 904.826 260.246 20.9309 199.835 112.488 5.61071 11.0134 -66.5136 -1685.16 PRESSAVG: 3395000 738.855 -35.691 137.31 -35.691 424.084 95.7715 136.435 110.205 -1135.14 GPRESSAVG: 3395000 750.472 -44.3018 144.906 -29.0615 421.037 95.2647 129.611 102.589 -1143.1 TIMING: 3395000 CPU: 79005.3, 0.0233425/step Wall: 79005.3, 0.0233425/step, 16.8909 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3395000 6418.3280 12339.1927 5002.1957 261.1217 -113256.1221 1048.2098 0.4442 0.0000 35243.0594 -52943.5705 308.7778 -88186.6299 -52757.6706 309.2597 -12223.4195 -222.6143 455272.7250 9.2666 9.4696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3395000 WRITING COORDINATES TO DCD FILE AT STEP 3395000 WRITING COORDINATES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART VELOCITIES SMD 3395100 -18.7814 -9.4539 -29.5475 0 -0 67.7041 PRESSURE: 3395100 -12152.6 117.276 -3.48828 117.276 -12026.5 28.7239 -13.8514 37.1466 -13405.5 GPRESSURE: 3395100 109.521 105.539 -142.501 227.777 -95.1161 7.63692 -96.1031 -36.8434 -1300.5 PRESSAVG: 3395100 768.868 -78.4823 83.7203 -78.4823 364.659 168.079 77.5574 178.144 -1063.72 GPRESSAVG: 3395100 771.25 -74.981 84.9341 -83.3483 363.768 168.148 85.6593 177.024 -1060.86 ENERGY: 3395100 6485.1511 12202.5927 5032.8814 265.7299 -113481.9634 1257.4938 0.6580 0.0000 35327.8073 -52909.6492 309.5203 -88237.4564 -52724.7495 309.5314 -12528.1851 -428.6991 455879.4065 23.2688 24.7209 SMD 3395200 -18.5988 -9.16705 -29.2295 0 -0 45.5438 PRESSURE: 3395200 -11520.1 -293.891 242.692 -293.891 -11271.3 114.096 229.291 122.498 -12868.5 GPRESSURE: 3395200 915.55 -110.451 212.865 -18.2201 913.94 88.0553 242.552 120.435 -686.34 PRESSAVG: 3395200 727.738 -86.7162 32.8376 -86.7162 265.704 75.9676 18.7071 87.7185 -984.702 GPRESSAVG: 3395200 722.782 -79.3632 47.0273 -75.8465 265.741 73.025 20.7879 88.7935 -978.042 ENERGY: 3395200 6338.7364 12201.5298 5012.9648 276.5723 -113476.6789 1265.2472 0.5487 0.0000 35476.3098 -52904.7700 310.8214 -88381.0797 -52714.6866 309.7510 -11886.6255 381.0499 456083.8917 2.9135 3.4935 SMD 3395300 -18.5368 -9.5335 -29.1003 0 -0 36.4973 PRESSURE: 3395300 -11498.8 -222.549 -444.925 -222.549 -10986.4 88.3609 -451.739 88.5756 -12832.4 GPRESSURE: 3395300 712.521 -62.7633 -99.8796 -88.1495 1185.26 -26.7143 -203.752 84.4291 -673.792 PRESSAVG: 3395300 579.787 -63.1226 -57.6504 -63.1226 413.135 -9.041 -65.8098 -8.10078 -988.455 GPRESSAVG: 3395300 583.802 -71.6986 -64.3532 -69.5137 412.413 -3.2067 -73.7476 2.38215 -988.597 ENERGY: 3395300 6398.2011 12264.0490 5065.5466 265.5542 -113753.0755 1686.3497 0.2409 0.0000 35170.9237 -52902.2103 308.1458 -88073.1340 -52719.5883 309.7058 -11772.5477 407.9952 456478.2994 1.4890 2.5391 SMD 3395400 -18.0564 -9.50233 -28.9468 0 -0 25.7599 PRESSURE: 3395400 -11596.3 -399.229 -273.158 -399.229 -12312.8 189.833 -271.201 196.312 -13822 GPRESSURE: 3395400 303.957 -225.612 -73.2614 -63.5992 41.2887 -29.602 -46.0276 176.138 -1470.93 PRESSAVG: 3395400 690.992 -36.4007 -65.1407 -36.4007 325.841 164.031 -68.2821 168.167 -1027.28 GPRESSAVG: 3395400 682.858 -43.2883 -66.2819 -40.9262 328.099 160.224 -65.0377 157.113 -1025.34 ENERGY: 3395400 6398.7692 12165.7107 5011.6171 267.1193 -113418.3702 1133.8090 0.5851 0.0000 35533.1456 -52907.6141 311.3193 -88440.7597 -52715.7731 309.5803 -12577.0139 -375.2269 457072.9933 -3.4820 -4.7944 SMD 3395500 -18.5475 -8.97348 -28.9655 0 -0 26.9915 PRESSURE: 3395500 -11096.4 79.0514 -284.153 79.0514 -12041 -107.418 -282.554 -98.7572 -13312.9 GPRESSURE: 3395500 765.53 119.261 62.6445 201.625 455.798 -125.62 -120.571 -208.469 -1203.74 PRESSAVG: 3395500 661.499 -34.1421 -53.7669 -34.1421 362.7 106.705 -52.4049 114.075 -1022.61 GPRESSAVG: 3395500 664.09 -23.0743 -51.4876 -27.9514 356.336 108.943 -63.2255 116.866 -1023.21 ENERGY: 3395500 6340.8746 12248.8799 5053.6746 245.1469 -113570.7938 1410.2882 0.3737 0.0000 35313.2120 -52958.3440 309.3924 -88271.5560 -52766.8433 309.4825 -12150.1004 5.8621 456340.8176 0.5297 -0.9277 SMD 3395600 -18.1418 -9.06485 -28.9013 0 -0 22.4621 PRESSURE: 3395600 -11760.7 77.351 -510.906 77.351 -12128.4 229.457 -496.433 249.772 -13390.6 GPRESSURE: 3395600 222.23 110.357 -171.963 -56.9935 75.4144 129.084 -164.361 44.6972 -1407.5 PRESSAVG: 3395600 680.586 -103.556 -91.7552 -103.556 386.964 7.04923 -87.9986 20.426 -1086.85 GPRESSAVG: 3395600 678.412 -115.751 -99.6253 -108.124 395.197 8.34293 -77.2086 13.7418 -1094.49 ENERGY: 3395600 6354.4476 12285.9945 5029.7906 272.8494 -112982.7546 958.3871 1.1601 0.0000 35177.4329 -52902.6923 308.2028 -88080.1252 -52716.5599 309.5813 -12426.5600 -369.9504 457549.0631 -6.4319 -6.9589 SMD 3395700 -17.6194 -9.10386 -29.3934 0 -0 56.5811 PRESSURE: 3395700 -11436 202.172 -0.307514 202.172 -11765.5 31.3672 5.30398 48.3631 -13941.6 GPRESSURE: 3395700 693.121 82.4528 -13.0036 -55.4298 314.086 -146.661 52.6421 -9.54292 -1567.64 PRESSAVG: 3395700 708.038 -30.1328 65.351 -30.1328 399.351 100.1 74.7402 119.008 -1185.81 GPRESSAVG: 3395700 712.695 -22.9985 70.2185 -28.7795 383.128 94.9297 77.2014 117.23 -1173.75 ENERGY: 3395700 6443.5889 12158.6766 5007.1617 255.5292 -113166.9065 1241.8142 1.5240 0.0000 35169.6291 -52888.9828 308.1344 -88058.6119 -52702.7682 308.9848 -12381.0420 -186.8096 457628.4003 -26.1399 -25.9751 SMD 3395800 -18.1687 -8.94252 -29.2281 0 -0 45.0281 PRESSURE: 3395800 -11232 -12.8445 -76.4391 -12.8445 -11530.5 35.9098 -77.9304 43.2991 -13107.6 GPRESSURE: 3395800 848.973 12.7484 -17.5228 -29.2457 704.347 -99.9407 15.7178 -261.686 -689.446 PRESSAVG: 3395800 721.345 -34.2148 4.13187 -34.2148 439.795 19.6504 4.84085 31.5917 -1243.06 GPRESSAVG: 3395800 723.774 -29.8982 4.14526 -37.3434 452.675 26.0977 -3.9397 38.5178 -1243.55 ENERGY: 3395800 6292.5258 12300.9721 4971.2172 255.8212 -113389.2940 1319.1338 0.4928 0.0000 35322.6643 -52926.4667 309.4752 -88249.1310 -52743.6295 309.0634 -11956.6793 287.9580 455768.6964 -27.3072 -22.3663 SMD 3395900 -18.9251 -9.04693 -29.2353 0 -0 45.4613 PRESSURE: 3395900 -11501.4 41.6092 -127.903 41.6092 -12002.6 -101.012 -115.683 -100.358 -13491.9 GPRESSURE: 3395900 601.811 138.194 73.9044 1.89843 242.11 -114.626 108.092 -214.97 -1286.97 PRESSAVG: 3395900 760.482 36.2215 -106.076 36.2215 539.607 -68.3568 -98.4591 -64.6486 -1223.18 GPRESSAVG: 3395900 762.633 33.5122 -106.124 47.7867 541.675 -74.9162 -91.4876 -71.6566 -1233.37 ENERGY: 3395900 6457.2547 12200.2532 4992.6268 248.0827 -113325.6632 1381.9268 0.5340 0.0000 35153.2245 -52891.7605 307.9907 -88044.9850 -52712.5565 308.6671 -12332.0059 -147.6838 455905.0003 25.6347 23.6447 SMD 3396000 -19.3274 -9.24925 -29.5274 0 -0 65.6876 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3396000 -11388.2 169.6 -269.793 169.6 -11861.1 -147.508 -255.363 -150.334 -13685.9 GPRESSURE: 3396000 790.92 122.73 -325.85 25.2571 359.751 11.2866 -116.125 29.7843 -1705.12 PRESSAVG: 3396000 705.795 47.7119 -30.702 47.7119 535.009 -93.3661 -17.7002 -94.7193 -1301.68 GPRESSAVG: 3396000 706.561 50.964 -32.4292 39.0481 530.552 -87.4106 -16.2912 -85.0292 -1304.18 TIMING: 3396000 CPU: 79028.6, 0.0232513/step Wall: 79028.6, 0.0232513/step, 16.8184 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3396000 6466.2649 12152.2798 4950.6064 251.2401 -112914.7456 1161.9479 0.5724 0.0000 35101.1648 -52830.6693 307.5346 -87931.8341 -52650.0530 308.5274 -12311.7525 -184.8178 458094.5032 -20.2918 -22.3567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3396000 WRITING COORDINATES TO DCD FILE AT STEP 3396000 WRITING COORDINATES TO RESTART FILE AT STEP 3396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3396000 FINISHED WRITING RESTART VELOCITIES SMD 3396100 -19.2283 -9.55847 -29.3966 0 -0 56.5301 PRESSURE: 3396100 -10806.1 -60.3179 -44.1426 -60.3179 -11649.8 -151.897 -24.6425 -150.471 -12994.2 GPRESSURE: 3396100 1372.98 -108.009 181.055 -150.828 668.564 -37.3933 -24.1589 -67.1378 -1179.62 PRESSAVG: 3396100 685.992 22.298 17.9398 22.298 457.182 -1.24528 37.0678 -0.659768 -1098.19 GPRESSAVG: 3396100 680.625 20.5382 12.5839 23.5963 462.959 -6.32712 44.9448 0.840409 -1097.83 ENERGY: 3396100 6326.9269 12146.3832 4994.2541 247.4374 -113016.3400 1123.6033 1.0488 0.0000 35403.7757 -52772.9105 310.1859 -88176.6863 -52582.2182 308.5238 -11816.7117 287.3083 457151.7831 14.9959 15.2508 SMD 3396200 -19.0663 -9.36534 -29.2397 0 -0 45.5597 PRESSURE: 3396200 -11729.8 -226.384 61.6427 -226.384 -11856 3.10758 73.1569 -3.43478 -13554.8 GPRESSURE: 3396200 147.628 -5.61814 9.31839 -101.202 323.758 147.814 70.4626 26.73 -1663.47 PRESSAVG: 3396200 724.435 18.108 1.81725 18.108 549.599 -32.9213 16.4871 -37.6589 -1350.41 GPRESSAVG: 3396200 729.032 15.4881 13.9099 20.9702 538.836 -26.0406 1.47174 -35.3761 -1345.13 ENERGY: 3396200 6427.5995 12303.5264 5001.9550 252.1912 -113260.2246 1177.4155 1.4109 0.0000 35306.6015 -52789.5246 309.3345 -88096.1262 -52597.7987 309.1471 -12380.1992 -397.3607 457065.9145 -25.4586 -25.7547 LDB: ============= START OF LOAD BALANCING ============== 79077.7 LDB: ============== END OF LOAD BALANCING =============== 79077.7 SMD 3396300 -19.4241 -9.26053 -29.0987 0 -0 35.6928 PRESSURE: 3396300 -11761 -91.7501 -16.2931 -91.7501 -11325.2 -40.9958 -4.06705 -46.6184 -12786.3 GPRESSURE: 3396300 460.006 -76.5627 -113.98 -37.7046 701.577 110.859 28.8232 9.19048 -988.656 PRESSAVG: 3396300 725.275 35.4818 -70.3883 35.4818 534.829 24.9846 -57.0468 21.577 -1236.17 GPRESSAVG: 3396300 728.447 39.5069 -83.2683 43.5872 541.229 20.9307 -45.3731 20.13 -1239.65 ENERGY: 3396300 6418.6285 12258.6716 4970.7958 259.2070 -113580.5761 1495.4415 0.4581 0.0000 35466.6712 -52710.7024 310.7369 -88177.3736 -52530.1819 309.7464 -11957.5005 57.6423 456402.9791 7.9775 10.0082 LDB: ============= START OF LOAD BALANCING ============== 79080 LDB: TIME 79080 LOAD: AVG 1.55773 MAX 1.60112 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27296 LDB: TIME 79080 LOAD: AVG 1.55773 MAX 1.60112 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27296 LDB: ============== END OF LOAD BALANCING =============== 79080 SMD 3396400 -19.6923 -9.12517 -29.4054 0 -0 56.9285 PRESSURE: 3396400 -11735.8 443.377 -14.1903 443.377 -11481.1 -32.8717 -6.037 -44.2282 -12815.6 GPRESSURE: 3396400 828.258 308.232 173.837 419.768 939.018 22.1921 87.9808 -16.4163 -649.143 PRESSAVG: 3396400 593.508 -58.3406 -42.6426 -58.3406 588.839 91.0427 -29.9403 82.8315 -1152.57 GPRESSAVG: 3396400 595.089 -57.9828 -30.2025 -65.2722 590.304 92.5818 -34.5156 80.9291 -1141.51 ENERGY: 3396400 6372.0742 12276.3293 4993.5348 257.8811 -113408.2825 1468.6127 0.6775 0.0000 35352.4790 -52686.6939 309.7364 -88039.1729 -52497.6136 311.3509 -12010.8313 372.7111 457113.2131 9.9246 14.6292 SMD 3396500 -19.3276 -9.41247 -29.2054 0 -0 42.9651 PRESSURE: 3396500 -11549.7 -247.28 -272.169 -247.28 -11777.4 -182.08 -284.637 -189.047 -13048.8 GPRESSURE: 3396500 692.79 -214.338 -116.228 -162.3 568.095 -261.655 -194.809 -172.626 -952.469 PRESSAVG: 3396500 663.19 15.8687 -9.65821 15.8687 516.438 49.0993 -9.7026 36.7184 -1224.64 GPRESSAVG: 3396500 648.955 10.6604 -5.59958 14.7567 518.819 47.9921 -15.0481 24.213 -1231.08 ENERGY: 3396500 6408.6777 12334.2825 4983.1550 261.7310 -113138.3204 1218.5040 1.0563 0.0000 35161.7049 -52769.2090 308.0650 -87930.9138 -52582.3354 310.2402 -12125.3130 102.8052 456677.2204 -15.0040 -21.1030 SMD 3396600 -19.1909 -9.34566 -29.0916 0 -0 34.9876 PRESSURE: 3396600 -11381.1 -150.733 -365.434 -150.733 -12061.7 -58.0776 -373.168 -68.9108 -13035.6 GPRESSURE: 3396600 832.785 -27.5181 -82.3161 31.4258 388.254 99.3605 -108.289 -55.1691 -784.056 PRESSAVG: 3396600 581.719 -30.4746 10.8705 -30.4746 505.061 104.251 -2.60498 92.9108 -1114.09 GPRESSAVG: 3396600 583.227 -31.859 4.49647 -37.6976 501.794 110.527 8.53906 101.713 -1118.15 ENERGY: 3396600 6524.7515 12143.7143 4997.4600 258.2018 -113127.5761 1111.1818 0.7126 0.0000 35282.4610 -52809.0932 309.1230 -88091.5542 -52622.0528 309.0895 -12159.4615 145.6608 457015.7379 -9.1049 -11.0444 SMD 3396700 -19.3022 -9.21533 -29.3473 0 -0 52.6847 PRESSURE: 3396700 -11446.7 -222.608 -279.656 -222.608 -11992.7 -180.522 -285.826 -183.565 -13426.3 GPRESSURE: 3396700 428.649 -106.971 -108.946 -215.927 93.9148 -81.2138 -227.753 -130.26 -1563.43 PRESSAVG: 3396700 686.811 -8.18689 -54.805 -8.18689 490.49 -0.47955 -60.0873 -4.39556 -1105.57 GPRESSAVG: 3396700 686.88 -3.40248 -48.9284 -11.7927 483.798 -11.9556 -64.0379 6.61013 -1106.7 ENERGY: 3396700 6544.9013 12294.2874 5017.4811 243.8531 -113090.6484 1097.5286 0.4617 0.0000 35067.9983 -52824.1370 307.2440 -87892.1353 -52646.4984 309.5692 -12288.5501 -346.9562 457267.3041 23.9111 21.3250 SMD 3396800 -19.1783 -8.804 -29.182 0 -0 41.132 PRESSURE: 3396800 -11298.2 493.594 140.303 493.594 -11435.9 -125.524 132.827 -134.929 -13017.3 GPRESSURE: 3396800 640.179 283.827 216.633 390.056 413.543 -51.5094 124.675 23.5851 -1257.64 PRESSAVG: 3396800 595.059 102.84 34.4234 102.84 480.933 -57.9283 31.3749 -64.1674 -1031.11 GPRESSAVG: 3396800 598.384 103.586 26.3922 111.458 490.305 -56.0596 29.2971 -76.2793 -1033.22 ENERGY: 3396800 6436.2677 12087.6195 5011.1885 241.4639 -112950.1316 1067.6266 0.9158 0.0000 35241.4733 -52863.5763 308.7639 -88105.0496 -52679.6409 308.3480 -11917.1499 -67.9717 457072.7849 14.9622 18.4912 SMD 3396900 -19.0659 -9.02066 -29.3262 0 -0 51.0788 PRESSURE: 3396900 -11303.4 -176.874 118.529 -176.874 -11178.1 -39.624 119.009 -53.8239 -12937.8 GPRESSURE: 3396900 775.361 -235.187 30.4228 -19.7216 721.329 118.954 50.3046 111.568 -929.717 PRESSAVG: 3396900 719.154 -17.8082 13.4819 -17.8082 403.82 28.6468 9.03955 19.0532 -1093.6 GPRESSAVG: 3396900 722.589 -31.9237 8.60661 -13.4472 403.101 30.9614 19.5244 27.9116 -1076.94 ENERGY: 3396900 6321.0051 12323.8111 4988.3362 256.2803 -113112.8606 1195.0827 0.9298 0.0000 35123.8340 -52903.5815 307.7332 -88027.4155 -52719.7258 308.9041 -11806.4312 188.9910 455484.8823 9.7918 16.2495 SMD 3397000 -18.972 -9.04793 -29.1134 0 -0 36.2254 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3397000 -12021.9 -120.073 74.7938 -120.073 -12376.1 104.666 77.8086 107.485 -13296.1 GPRESSURE: 3397000 380.184 10.5736 -31.3382 -235.533 68.4703 165.948 88.0816 30.4948 -1143.67 PRESSAVG: 3397000 637.584 19.7446 54.5543 19.7446 322.828 35.6397 50.9816 29.6874 -1024.2 GPRESSAVG: 3397000 636.378 35.2526 51.2686 16.3498 326.472 31.7462 48.8225 26.1832 -1033.07 TIMING: 3397000 CPU: 79052, 0.0233837/step Wall: 79052, 0.0233837/step, 16.9077 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3397000 6366.1066 12316.4564 5010.7493 271.6498 -112925.3738 1023.9181 0.5200 0.0000 35047.8213 -52888.1521 307.0672 -87935.9735 -52700.0489 308.9374 -12564.6828 -231.6714 456080.7896 -21.2641 -23.4069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3397000 WRITING COORDINATES TO DCD FILE AT STEP 3397000 WRITING COORDINATES TO RESTART FILE AT STEP 3397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3397000 FINISHED WRITING RESTART VELOCITIES SMD 3397100 -19.1978 -9.00687 -29.0461 0 -0 31.4809 PRESSURE: 3397100 -11763.7 -200.511 11.32 -200.511 -11850 294.349 28.2438 301.803 -13433.5 GPRESSURE: 3397100 677.648 -174.396 128.788 -79.7992 608.025 298.925 31.5959 272.39 -1023.42 PRESSAVG: 3397100 712.485 -30.1534 -37.4365 -30.1534 324.272 15.4768 -27.4946 19.3616 -1052.36 GPRESSAVG: 3397100 706.503 -32.5967 -36.4674 -28.5926 315.185 16.1503 -34.2085 11.9716 -1048.95 ENERGY: 3397100 6449.5431 12186.1991 5008.4251 254.6143 -113161.1884 1215.2188 0.5668 0.0000 35106.5414 -52940.0797 307.5817 -88046.6211 -52754.8643 308.2834 -12349.0660 87.4173 455101.0777 -5.2007 -9.0884 SMD 3397200 -19.314 -9.10605 -29.126 0 -0 36.9607 PRESSURE: 3397200 -12091.2 309.576 -240.018 309.576 -11703.6 -88.0027 -244.03 -86.541 -13629.2 GPRESSURE: 3397200 379.295 95.9347 42.6311 116.158 371.571 130.836 -103.984 -73.3261 -1380.44 PRESSAVG: 3397200 686.992 29.4732 -75.5082 29.4732 438.893 -122.169 -69.8471 -118.188 -1042.9 GPRESSAVG: 3397200 687.739 16.3124 -69.6717 22.2769 428.828 -117.449 -71.615 -103.639 -1044.25 ENERGY: 3397200 6377.7076 12199.0870 5010.1822 244.9359 -113425.3962 1303.5318 0.4261 0.0000 35355.9942 -52933.5314 309.7672 -88289.5256 -52744.2371 308.9425 -12474.6772 -209.8585 455205.8811 27.6629 24.1064 SMD 3397300 -19.1728 -9.05559 -29.3541 0 -0 52.739 PRESSURE: 3397300 -11474.4 -229.681 -152.562 -229.681 -11557.6 75.4365 -152.435 74.3078 -13341.6 GPRESSURE: 3397300 659.004 -90.0263 8.84715 91.2956 589.419 298.431 -13.3862 213.538 -1161.29 PRESSAVG: 3397300 699.734 127.13 -33.3996 127.13 428.422 20.4617 -34.7005 19.9143 -1148.01 GPRESSAVG: 3397300 709.138 138.968 -34.8957 131.085 434.314 36.3505 -24.3681 5.87165 -1153.69 ENERGY: 3397300 6423.0465 12244.1480 5056.4983 251.9281 -113281.1410 1178.8888 0.9998 0.0000 35225.5013 -52900.1300 308.6239 -88125.6314 -52720.7365 310.1076 -12124.5299 29.0445 456073.5346 -6.6165 -3.4132 SMD 3397400 -19.3458 -9.05373 -29.2048 0 -0 42.2987 PRESSURE: 3397400 -10966.3 -61.6112 222.806 -61.6112 -11749.8 -9.83201 228.771 -5.5582 -12556.9 GPRESSURE: 3397400 811.467 46.3526 172.376 29.8772 597.485 -9.18973 87.3766 21.8902 -495.254 PRESSAVG: 3397400 813.057 98.4427 65.1927 98.4427 423.159 26.1886 70.7305 27.0138 -1231.09 GPRESSAVG: 3397400 803.728 94.1772 69.3525 97.0353 427.398 11.1298 58.5359 18.6696 -1225.83 ENERGY: 3397400 6307.0930 12298.0467 4998.7906 256.3282 -113485.0620 1266.6659 0.5789 0.0000 35371.9649 -52985.5937 309.9072 -88357.5585 -52795.3965 309.2312 -11757.6785 304.5657 455514.4107 1.7088 1.7642 SMD 3397500 -19.4595 -8.98937 -28.9646 0 -0 25.5391 PRESSURE: 3397500 -11672.4 -122.07 287.744 -122.07 -11696.3 -60.9963 298.977 -52.4876 -13122.5 GPRESSURE: 3397500 541.421 24.288 222.724 -3.10095 396.663 10.4236 -16.4709 -5.98918 -1253.67 PRESSAVG: 3397500 735.555 77.4788 -7.95399 77.4788 354.062 22.9809 4.53396 29.205 -1088.05 GPRESSAVG: 3397500 732.449 81.7709 -9.73834 81.6543 361.437 18.267 -1.36501 38.7669 -1091.07 ENERGY: 3397500 6414.6453 12175.1004 4972.7390 264.8716 -113125.1828 1066.5800 1.2391 0.0000 35139.7487 -53090.2587 307.8726 -88230.0074 -52901.0160 309.1310 -12163.7172 -105.1967 455335.9975 0.5230 0.9400 SMD 3397600 -19.8429 -8.85847 -29.3563 0 -0 52.6883 PRESSURE: 3397600 -11477.4 -26.4284 295.178 -26.4284 -11892.7 152.409 301.918 162.46 -13524 GPRESSURE: 3397600 661.753 74.4244 123.874 121.012 467.126 28.7194 142.266 -17.7556 -1492.17 PRESSAVG: 3397600 738.506 -10.9095 65.4836 -10.9095 467.239 39.4471 73.7679 49.4931 -1205.03 GPRESSAVG: 3397600 748.827 -16.4301 63.652 -19.1046 462.98 45.397 74.4673 49.0727 -1200.87 ENERGY: 3397600 6397.8927 12212.3277 4999.7034 257.8320 -112935.4898 951.6608 1.3276 0.0000 35090.8427 -53023.9029 307.4441 -88114.7456 -52836.1723 308.2118 -12298.0394 -121.0956 454998.3350 0.2372 3.6444 SMD 3397700 -19.8463 -9.13072 -29.3014 0 -0 48.8008 PRESSURE: 3397700 -11111.5 -287.817 222.441 -287.817 -11578.4 57.2669 229.158 78.6905 -12857.8 GPRESSURE: 3397700 901.221 -21.3184 -50.1309 -156.511 633.705 -228.855 -110.719 -184.16 -703.212 PRESSAVG: 3397700 718.517 15.87 71.5754 15.87 374.954 85.2189 77.1571 100.619 -1116.33 GPRESSAVG: 3397700 717.65 27.8939 71.7038 12.4696 378.88 86.9948 75.0437 103.904 -1112.71 ENERGY: 3397700 6436.0861 12231.0857 4982.2207 257.9361 -113309.9100 1149.1998 1.9328 0.0000 35256.2140 -52995.2347 308.8930 -88251.4487 -52817.1130 308.5625 -11849.2445 277.2379 454822.3306 -7.6188 -5.3918 SMD 3397800 -19.7349 -9.21919 -29.107 0 -0 35.2265 PRESSURE: 3397800 -11701.2 -531.257 78.1522 -531.257 -11975.6 98.4685 79.9352 110.964 -13773.9 GPRESSURE: 3397800 414.988 -166.201 58.1598 -263.629 228.246 77.3794 -53.341 153.527 -1381.7 PRESSAVG: 3397800 746.633 -48.8569 23.3223 -48.8569 467.874 33.6576 26.8325 49.9465 -1232.66 GPRESSAVG: 3397800 746.085 -58.1777 27.1099 -41.728 456.156 36.5099 24.7301 43.0854 -1232.6 ENERGY: 3397800 6421.1882 12210.6443 5013.9342 253.6629 -113232.6786 1029.4580 2.3178 0.0000 35235.6194 -53065.8538 308.7126 -88301.4732 -52876.1404 309.2469 -12483.5587 -246.1548 456330.7633 -6.0510 -10.1195 SMD 3397900 -19.4963 -9.15057 -28.9125 0 -0 21.6435 PRESSURE: 3397900 -11490 245.608 252.099 245.608 -11577.8 -188.552 256.731 -179.29 -13089 GPRESSURE: 3397900 591.377 178.859 203.854 265.297 616.961 -223.019 273.346 -51.8626 -897.799 PRESSAVG: 3397900 689.018 -0.0305549 29.179 -0.0305548 538.877 15.0211 33.6247 29.4188 -1229.23 GPRESSAVG: 3397900 687.354 -1.74175 22.1865 -5.58035 547.837 17.2577 37.8179 34.4028 -1237.74 ENERGY: 3397900 6321.9260 12144.1641 5104.5282 234.0682 -113457.6968 1257.0502 1.9209 0.0000 35235.8703 -53158.1688 308.7148 -88394.0392 -52964.8049 308.6391 -12052.2818 103.5130 455587.7114 -0.4460 -0.8488 SMD 3398000 -19.3497 -9.4368 -29.138 0 -0 37.244 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3398000 -11472 -263.93 -14.5579 -263.93 -12002.1 -224.335 -7.44461 -216.678 -13288.9 GPRESSURE: 3398000 678.362 -268.341 -10.7192 -168.206 118.322 -163.673 -25.2497 18.183 -1194.39 PRESSAVG: 3398000 712.221 16.1259 45.1156 16.1259 374.377 57.8185 52.7315 66.8378 -1163.54 GPRESSAVG: 3398000 711.229 16.6361 48.2532 24.3636 376.86 38.321 61.1707 73.9351 -1157.52 TIMING: 3398000 CPU: 79075.4, 0.0234742/step Wall: 79075.4, 0.0234742/step, 16.9666 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3398000 6332.1666 12186.5007 5033.0380 245.1590 -113220.6137 1152.5884 1.3295 0.0000 35226.4481 -53043.3835 308.6322 -88269.8316 -52857.6423 308.2522 -12254.3548 -132.5696 456978.8422 -25.6486 -23.1443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3398000 WRITING COORDINATES TO DCD FILE AT STEP 3398000 WRITING COORDINATES TO RESTART FILE AT STEP 3398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3398000 FINISHED WRITING RESTART VELOCITIES SMD 3398100 -19.1026 -9.55955 -29.2427 0 -0 44.4436 PRESSURE: 3398100 -12146.1 195.054 59.9136 195.054 -12077.6 -68.4397 53.9108 -52.4212 -13723.8 GPRESSURE: 3398100 110.928 177.543 -62.277 196.445 76.7011 -6.49586 -14.2921 152.092 -1502.56 PRESSAVG: 3398100 555.487 74.6599 44.8578 74.6599 489.638 17.2606 49.005 29.8349 -1040.23 GPRESSAVG: 3398100 556.075 68.0057 48.8131 76.9438 490.448 24.8913 41.4802 27.8681 -1041.39 ENERGY: 3398100 6478.6952 12204.8341 5030.8795 247.7989 -113226.8826 1206.5538 2.0654 0.0000 35022.5861 -53033.4696 306.8461 -88056.0557 -52848.7712 308.4247 -12649.2016 -438.3101 456478.3017 1.6307 1.7103 SMD 3398200 -18.8184 -9.72224 -29.2573 0 -0 45.3939 PRESSURE: 3398200 -10985.7 -142.561 -326.449 -142.561 -11890 -263.567 -329.415 -239.988 -13099.6 GPRESSURE: 3398200 963.932 -183.974 -286.024 -135.134 575.614 -89.3434 -107.663 64.1906 -997.753 PRESSAVG: 3398200 670.95 29.4091 -18.3591 29.4091 530.285 -61.7579 -24.2551 -39.337 -1167.14 GPRESSAVG: 3398200 669.202 32.4325 -20.19 29.2683 522.128 -55.7015 -26.3552 -40.1141 -1164.45 ENERGY: 3398200 6360.9049 12155.1742 5052.8001 248.0212 -113128.4128 1169.5028 2.2313 0.0000 35066.2291 -53073.5490 307.2285 -88139.7781 -52892.8048 307.9057 -11991.7448 180.5978 457736.8271 11.3655 8.9583 SMD 3398300 -18.436 -9.70709 -29.1033 0 -0 34.6184 PRESSURE: 3398300 -10937.5 112.17 -210.277 112.17 -11369.3 -30.6801 -211.294 -17.7965 -13374.8 GPRESSURE: 3398300 955.827 84.5156 39.1379 49.6481 624.445 -22.7359 -52.4402 12.4209 -1192.6 PRESSAVG: 3398300 716.82 24.7762 64.6775 24.7762 416.893 -53.754 62.6834 -35.5659 -1135.02 GPRESSAVG: 3398300 720.864 31.4847 70.0174 23.9232 412.079 -53.8031 74.975 -38.6627 -1136.67 ENERGY: 3398300 6379.2010 12182.0832 5019.3397 230.4308 -113250.2075 1122.8931 2.2591 0.0000 35189.2516 -53124.7490 308.3063 -88314.0007 -52940.3737 308.7379 -11893.8860 129.2236 456110.1207 -0.4341 -1.2415 SMD 3398400 -18.4202 -10.2188 -29.627 0 -0 70.9372 PRESSURE: 3398400 -11344 -54.8417 -24.1865 -54.8417 -11416 -4.5653 -12.8667 3.14214 -13021.3 GPRESSURE: 3398400 959.72 -38.8119 -49.6177 -146.916 785.94 9.59247 10.365 116.608 -792.372 PRESSAVG: 3398400 614.354 79.1348 -20.404 79.1348 417.975 -17.7089 -16.6887 -9.10871 -1129.02 GPRESSAVG: 3398400 609.219 77.6943 -12.672 81.5654 419.063 -19.4294 -21.7704 0.686957 -1126.25 ENERGY: 3398400 6337.3574 12251.5978 5021.5979 237.0936 -113290.1670 1251.0961 1.1951 0.0000 34935.7261 -53254.5030 306.0851 -88190.2291 -53067.6551 308.0043 -11927.1183 317.7626 455504.4260 -32.2294 -32.6549 SMD 3398500 -18.4332 -10.3851 -29.7068 0 -0 76.4128 PRESSURE: 3398500 -11917.2 26.3519 -120.193 26.3519 -11322.9 -139.029 -108.856 -135.687 -13166.1 GPRESSURE: 3398500 688.952 108.429 -152.589 -156.376 713.871 -176.4 -120.553 -69.1093 -1188.42 PRESSAVG: 3398500 588.596 35.2449 -78.2475 35.2449 528.343 -91.9872 -64.3465 -85.2241 -1065.79 GPRESSAVG: 3398500 596.545 40.1806 -90.0087 17.7211 524.875 -93.3776 -70.3189 -94.422 -1073.25 ENERGY: 3398500 6431.8494 12142.6868 5008.9423 239.3660 -113412.0864 1220.6292 2.1729 0.0000 35195.2169 -53171.2229 308.3586 -88366.4399 -52991.4126 307.7470 -12135.3769 71.4687 456549.4885 17.0512 16.0557 SMD 3398600 -19.1003 -10.3204 -29.5742 0 -0 67.1305 PRESSURE: 3398600 -11337.6 -60.7392 373.266 -60.7392 -10943.1 249.071 386.784 249.359 -13043.4 GPRESSURE: 3398600 967.16 -112.603 300.471 -58.0194 891.119 202.519 266.222 221.498 -947.23 PRESSAVG: 3398600 676.843 19.1283 -47.7446 19.1283 466.429 33.4711 -38.2022 36.7968 -1225.53 GPRESSAVG: 3398600 674.783 19.0876 -45.773 33.0275 465.897 32.1034 -36.7325 27.9336 -1223.68 ENERGY: 3398600 6299.3604 12213.3188 5032.6260 241.7535 -113372.2812 1233.4818 1.2092 0.0000 35301.1926 -53049.3388 309.2871 -88350.5314 -52862.3085 308.9021 -11774.7020 303.6829 456133.6261 -27.4206 -27.6677 SMD 3398700 -19.4839 -10.4908 -29.2357 0 -0 43.5452 PRESSURE: 3398700 -11943.9 -31.488 -328.833 -31.488 -11222.5 -46.9333 -308.805 -45.3005 -13567.6 GPRESSURE: 3398700 691.186 -107.828 -206.848 -221.44 526.494 132.617 -214.527 73.0501 -1199.12 PRESSAVG: 3398700 788.057 -11.2241 -80.8614 -11.2241 602.436 14.6892 -61.4 14.1768 -1307.53 GPRESSAVG: 3398700 789.594 -13.8534 -82.6425 -0.41611 612.038 28.5686 -56.3886 30.1023 -1302.8 ENERGY: 3398700 6388.4151 12217.0176 4971.6741 247.6523 -113480.8556 1368.3983 1.1734 0.0000 35259.6368 -53026.8878 308.9230 -88286.5246 -52844.0942 309.2891 -12244.6547 6.1866 456341.4888 27.6553 32.9444 SMD 3398800 -19.4065 -10.0939 -29.3091 0 -0 48.5727 PRESSURE: 3398800 -11618.6 120.098 -127.543 120.098 -11426.2 -260.523 -106.352 -259.077 -13205.5 GPRESSURE: 3398800 548.689 -3.56548 -155.668 119.71 454.164 -374.884 -234.758 -189.467 -1025.31 PRESSAVG: 3398800 689.611 -65.792 -71.184 -65.792 460.329 27.1088 -47.3491 27.5318 -1253.22 GPRESSAVG: 3398800 685.29 -68.0916 -66.3949 -73.2975 456.013 12.4664 -51.1434 25.4586 -1254.19 ENERGY: 3398800 6345.6817 12365.0067 5021.7602 254.1270 -113087.3836 1080.7172 0.9027 0.0000 34892.2698 -53126.9183 305.7044 -88019.1882 -52944.9448 308.3092 -12083.4208 -7.4856 456538.6333 -34.4262 -37.6289 SMD 3398900 -18.8758 -9.60419 -29.2823 0 -0 46.6444 PRESSURE: 3398900 -10960.8 -179.491 294.226 -179.491 -11506.8 38.9232 304.998 40.1166 -13427.8 GPRESSURE: 3398900 1255.43 -236.512 49.4443 -216.58 937.12 89.5997 22.5942 211.122 -1159.44 PRESSAVG: 3398900 748.773 -86.7518 -66.4139 -86.7518 585.267 -1.29395 -48.3909 0.917298 -1327.79 GPRESSAVG: 3398900 748.761 -87.3303 -77.112 -85.8427 591.192 -7.15498 -52.383 -15.812 -1327.46 ENERGY: 3398900 6401.9355 12111.1444 4949.7098 257.4108 -113725.0114 1431.7244 0.4360 0.0000 35399.9591 -53172.6914 310.1524 -88572.6506 -52987.1959 308.6914 -11965.1313 344.3683 455178.1888 2.0849 4.1650 SMD 3399000 -18.5491 -9.49629 -29.0855 0 -0 32.8999 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3399000 -11555.7 -429.876 222.974 -429.876 -11958.7 120.284 238.459 120.433 -13728.7 GPRESSURE: 3399000 649.716 -314.689 209.262 -486.162 569.207 56.9302 30.819 127.913 -1333.16 PRESSAVG: 3399000 899.71 -109.114 3.81845 -109.114 539.08 129.655 19.3944 128.234 -1326.86 GPRESSAVG: 3399000 893.105 -97.9946 11.6233 -125.917 539.416 134.019 19.3719 146.642 -1323.82 TIMING: 3399000 CPU: 79098.8, 0.0233962/step Wall: 79098.8, 0.0233962/step, 16.9038 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3399000 6327.1576 12275.5809 4999.9151 237.7761 -113591.7681 1300.3230 0.7877 0.0000 35247.6213 -53202.6065 308.8177 -88450.2278 -53012.0669 308.3931 -12414.3336 -38.0790 455935.2625 37.3090 36.2334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3399000 WRITING COORDINATES TO DCD FILE AT STEP 3399000 WRITING COORDINATES TO RESTART FILE AT STEP 3399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3399000 FINISHED WRITING RESTART VELOCITIES SMD 3399100 -18.4539 -9.9139 -29.4117 0 -0 55.4899 PRESSURE: 3399100 -11138.8 47.0828 59.7817 47.0828 -11852.6 -94.4178 65.9501 -86.6509 -13612.2 GPRESSURE: 3399100 897.077 -56.7122 -4.48109 -216.906 384.092 -211.911 90.5154 -95.347 -1101.89 PRESSAVG: 3399100 807.678 -117.68 37.7358 -117.68 519.264 102.993 47.0537 105.887 -1280.33 GPRESSAVG: 3399100 816.936 -114.875 38.9555 -108.515 509.732 108.395 53.2885 101.957 -1280.66 ENERGY: 3399100 6407.8779 12221.9529 4996.2356 220.2749 -113685.7375 1432.0358 1.3011 0.0000 35202.6213 -53203.4381 308.4235 -88406.0593 -53017.1925 308.0724 -12201.1858 59.7584 455212.0142 15.5380 15.3355 SMD 3399200 -18.3038 -10.0815 -29.5387 0 -0 64.2488 PRESSURE: 3399200 -11029.1 -210.529 -178.563 -210.529 -11592.8 4.27996 -156.973 13.2531 -13385.4 GPRESSURE: 3399200 906.822 -176.102 -421.79 -226.458 619.604 -143.325 15.8619 -93.107 -930.176 PRESSAVG: 3399200 819.165 15.3928 3.24203 15.3928 494.393 -17.1944 16.1099 -8.02401 -1257.8 GPRESSAVG: 3399200 809.303 5.85266 0.388885 13.7136 495.564 -26.647 17.6449 -13.771 -1262.19 ENERGY: 3399200 6450.6419 12156.9040 5003.1090 264.9335 -113540.8869 1259.0902 1.1860 0.0000 35201.5685 -53203.4538 308.4142 -88405.0223 -53018.3322 309.0731 -12002.4493 198.7503 455582.1094 18.5845 14.2255 SMD 3399300 -18.1844 -9.59266 -29.1321 0 -0 35.9267 PRESSURE: 3399300 -11035.4 -42.276 -164.145 -42.276 -11827 29.9653 -157.866 29.9859 -12638.8 GPRESSURE: 3399300 934.297 -20.8333 -287.574 -131.779 285.481 251.451 -219.256 290.662 -678.636 PRESSAVG: 3399300 703.98 -109.046 87.5464 -109.046 366.193 61.1512 101.837 66.4507 -1188.2 GPRESSAVG: 3399300 708.475 -112.751 89.3656 -109.794 375.476 68.4532 96.3329 61.7975 -1191.52 ENERGY: 3399300 6375.7156 12235.0872 5033.6263 259.0007 -113708.1758 1520.9349 0.3557 0.0000 35043.7372 -53239.7182 307.0314 -88283.4554 -53056.3366 308.7147 -11833.7409 180.3804 455958.7683 -39.3417 -35.8562 SMD 3399400 -18.7427 -9.44282 -28.8866 0 -0 18.8039 PRESSURE: 3399400 -11255 -183.46 250.646 -183.46 -11875.5 -149.035 264.357 -154.876 -14075.3 GPRESSURE: 3399400 797.147 -173.163 26.3708 31.2785 3.98172 157.901 99.1324 86.7748 -1858.95 PRESSAVG: 3399400 857.865 -86.7904 33.6054 -86.7904 451.507 -4.55566 44.2947 -10.9653 -1200.48 GPRESSAVG: 3399400 869.669 -90.9879 38.7846 -85.1058 446.537 1.55456 37.6091 7.67408 -1195.62 ENERGY: 3399400 6398.9198 12236.1854 4940.3831 249.8198 -113360.0639 1092.7244 0.5823 0.0000 35178.2346 -53263.2146 308.2098 -88441.4492 -53079.2924 307.9181 -12401.9121 -352.6076 457099.4385 36.2963 40.1938 SMD 3399500 -18.6313 -9.47075 -28.6545 0 -0 2.60404 PRESSURE: 3399500 -10981 -332.978 -98.6851 -332.978 -11470 -61.6235 -77.6436 -66.1438 -13363.6 GPRESSURE: 3399500 1405.36 -285.603 -0.720052 -30.0549 731.172 67.3219 69.6942 176.744 -1211.63 PRESSAVG: 3399500 837.947 -52.7118 55.5631 -52.7118 483.678 -64.0324 72.6588 -69.4021 -1376.84 GPRESSAVG: 3399500 838.457 -43.4831 50.8833 -45.6509 484.243 -73.8637 96.7049 -64.1991 -1373.05 ENERGY: 3399500 6250.5874 12392.2406 4980.9635 237.8687 -113623.8365 1386.1696 0.6359 0.0000 35138.7438 -53236.6270 307.8638 -88375.3709 -53053.0336 308.6057 -11938.1933 308.2997 455788.1742 -18.4050 -16.7827 SMD 3399600 -19.0848 -9.31991 -28.8672 0 -0 17.3116 PRESSURE: 3399600 -11222 26.5156 408.277 26.5156 -11722.9 -130.91 421.08 -142.364 -13723.7 GPRESSURE: 3399600 1109.34 118.004 204.537 150.702 438.871 -24.0632 44.8121 -81.5165 -1250.03 PRESSAVG: 3399600 878.212 -103.253 106.079 -103.253 442.759 -62.7778 117.647 -73.2062 -1357.31 GPRESSAVG: 3399600 872.58 -115.094 105.861 -105.623 443.078 -56.9043 99.0834 -83.9434 -1355.6 ENERGY: 3399600 6423.5680 12199.3547 4945.4315 246.0136 -113559.8550 1289.7280 0.8262 0.0000 35231.6184 -53223.3146 308.6775 -88454.9331 -53042.2516 308.7263 -12222.8683 99.3933 455536.5662 -12.1129 -13.3147 SMD 3399700 -19.0864 -9.37025 -28.6909 0 -0 4.99692 PRESSURE: 3399700 -11444.1 -366.405 335.992 -366.405 -12298.9 -161.223 353.283 -172.053 -13877.1 GPRESSURE: 3399700 690.763 -297.291 -0.74001 -224.741 -63.331 116.742 114.147 87.4861 -1419.29 PRESSAVG: 3399700 872.757 -72.3616 115.629 -72.3616 340.203 -73.9222 131.804 -84.2998 -1172.72 GPRESSAVG: 3399700 871.992 -56.733 111.891 -75.2132 334.074 -63.3018 130.921 -95.2078 -1177.73 ENERGY: 3399700 6427.4406 12165.9571 4969.6515 268.4025 -113348.0185 1095.7324 0.7371 0.0000 35115.3807 -53304.7165 307.6591 -88420.0973 -53119.1507 308.8976 -12540.0818 -263.9541 456597.7272 13.4118 9.4436 SMD 3399800 -18.8566 -9.56583 -28.5149 0 0 -7.29919 PRESSURE: 3399800 -11256.4 -602.676 294.099 -602.676 -11875.5 -274.819 313.273 -289.112 -13665.1 GPRESSURE: 3399800 567.726 -378.111 60.7309 -434.884 266.87 -250.353 87.7235 -120.491 -1468.33 PRESSAVG: 3399800 858.677 -144.676 183.902 -144.676 316.057 -74.9774 199.708 -87.4916 -1163.53 GPRESSAVG: 3399800 857.656 -155.49 186.533 -147.802 320.927 -84.2827 206.881 -74.3571 -1163.43 ENERGY: 3399800 6374.2798 12289.1233 4921.3683 237.2437 -113071.2752 972.3947 1.1349 0.0000 35019.4615 -53256.2688 306.8187 -88275.7304 -53071.4349 309.2350 -12265.6882 -211.2438 456486.0318 3.7345 5.0493 SMD 3399900 -18.9906 -9.80734 -28.8674 0 -0 17.1166 PRESSURE: 3399900 -11486.1 -441.95 211.002 -441.95 -12056.2 -507.864 239.406 -521.754 -13014.1 GPRESSURE: 3399900 893.99 -452.961 152.371 -221.946 422.78 -317.411 115.731 -286.424 -753.265 PRESSAVG: 3399900 855.555 -104.188 103.088 -104.188 377.057 -167.251 125.732 -181.897 -1286.9 GPRESSAVG: 3399900 853.226 -98.2064 102.529 -96.8722 387.509 -171.597 123.456 -182.916 -1288.48 ENERGY: 3399900 6326.2006 12214.9100 4985.7472 257.6179 -113700.1412 1323.1060 1.7899 0.0000 35261.5694 -53329.2002 308.9399 -88590.7696 -53139.0248 308.4360 -12185.4676 187.8348 454413.2898 -18.0959 -15.9160 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3400000 -19.2101 -10.1897 -29.0607 0 -0 30.4777 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3400000 -11591.5 -184.833 377.548 -184.833 -12703.7 -314.814 398.897 -326.775 -14117.1 GPRESSURE: 3400000 566.076 17.8043 197.361 -219.248 -310.833 63.9481 188.087 77.4961 -2014.9 PRESSAVG: 3400000 947.769 -134.217 148.271 -134.217 351.783 -140.807 168.17 -151.13 -1203.86 GPRESSAVG: 3400000 939.888 -135.549 152.061 -139.548 352.399 -132.344 168.603 -153.141 -1205.75 TIMING: 3400000 CPU: 79122.2, 0.0233847/step Wall: 79122.2, 0.0233847/step, 16.8889 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400000 6519.7846 12188.9420 5024.3810 251.5775 -113496.1281 1249.0414 1.1354 0.0000 34854.6315 -53406.6348 305.3746 -88261.2663 -53227.9783 308.4586 -12804.1295 -586.5511 454379.8503 31.8971 28.8460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400000 WRITING COORDINATES TO DCD FILE AT STEP 3400000 WRITING COORDINATES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART VELOCITIES SMD 3400100 -18.7613 -10.2378 -29.5633 0 -0 65.333 PRESSURE: 3400100 -11463.4 -78.497 399.585 -78.497 -11887.3 -137.945 406.075 -149.567 -13351.2 GPRESSURE: 3400100 690.515 -56.2577 229.807 -118.867 631.256 16.6589 246.288 174.764 -1048.52 PRESSAVG: 3400100 682.316 -57.3517 44.1027 -57.3517 482.286 -8.2105 59.7798 -20.5388 -1176.73 GPRESSAVG: 3400100 693.137 -60.9531 42.2683 -58.7962 476.577 -17.9418 62.0377 -32.2487 -1173.5 ENERGY: 3400100 6427.7195 12230.2799 5032.8410 268.4149 -113838.5234 1282.5508 0.4132 0.0000 35213.7234 -53382.5807 308.5207 -88596.3041 -53196.6884 308.1748 -12233.9882 91.0841 455095.0124 -4.0434 -1.2632 SMD 3400200 -18.2655 -10.1533 -29.2508 0 -0 43.548 PRESSURE: 3400200 -11585.1 -146.375 52.4051 -146.375 -12201.6 -149.215 64.2279 -152.312 -12934.1 GPRESSURE: 3400200 672.972 -79.7853 136.192 -92.4227 590.483 -41.3358 77.3803 -164.893 -785.554 PRESSAVG: 3400200 775.912 -153.998 86.2543 -153.998 371.023 -59.2761 91.2327 -70.296 -1179.12 GPRESSAVG: 3400200 775.934 -143.757 86.2337 -151.989 369.789 -56.2056 88.6842 -69.3554 -1187.94 ENERGY: 3400200 6361.2550 12199.1487 5035.0648 247.0050 -113484.4877 1313.0677 0.4771 0.0000 34967.6308 -53360.8387 306.3646 -88328.4694 -53177.7092 307.9500 -12240.2673 159.3007 456036.4707 -10.7269 -14.0737 LDB: ============= START OF LOAD BALANCING ============== 79171.3 LDB: ============== END OF LOAD BALANCING =============== 79171.3 SMD 3400300 -18.7092 -9.96946 -29.0769 0 -0 31.3959 PRESSURE: 3400300 -11849 175.574 30.767 175.574 -12213.5 136.955 43.2612 146.892 -13184 GPRESSURE: 3400300 267.868 124.944 63.0323 125.109 338.373 -54.5317 72.8788 97.7131 -934.266 PRESSAVG: 3400300 758.782 62.4933 26.4927 62.4933 442.437 -32.7422 42.2928 -28.7289 -1171.2 GPRESSAVG: 3400300 759.899 60.2536 27.084 67.5925 440.086 -32.0661 46.1722 -8.83741 -1164.3 ENERGY: 3400300 6359.2268 12134.6105 5061.7940 237.9843 -113642.8682 1330.0262 0.6996 0.0000 35197.1294 -53321.3973 308.3754 -88518.5268 -53133.8817 307.9466 -12415.5126 -109.3416 456569.0287 10.0074 11.8954 LDB: ============= START OF LOAD BALANCING ============== 79173.6 LDB: TIME 79173.6 LOAD: AVG 1.54914 MAX 1.58822 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26491 LDB: TIME 79173.6 LOAD: AVG 1.54914 MAX 1.58822 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26491 LDB: ============== END OF LOAD BALANCING =============== 79173.6 SMD 3400400 -18.7746 -10.1136 -28.8955 0 -0 18.7227 PRESSURE: 3400400 -11595.3 -95.7094 -17.9592 -95.7094 -11362.2 -177.723 -10.5851 -176.097 -13537.2 GPRESSURE: 3400400 448.349 -16.1636 102.884 -101.802 799.39 -239.111 63.7934 -181.79 -1502.7 PRESSAVG: 3400400 710.174 20.2741 19.4432 20.2741 408.948 -64.6524 26.0683 -58.571 -1147.8 GPRESSAVG: 3400400 708.109 21.9869 13.4099 13.6696 406.602 -55.1402 22.9467 -77.1773 -1150.89 ENERGY: 3400400 6366.4144 12285.5289 5053.1979 254.6811 -113689.0413 1351.5502 0.3074 0.0000 35038.7366 -53338.6247 306.9876 -88377.3613 -53150.6503 309.1169 -12164.9016 -84.9883 457388.8180 -9.5598 -12.0598 SMD 3400500 -18.6142 -9.99193 -28.8588 0 -0 16.1022 PRESSURE: 3400500 -11024.5 333.39 -63.9162 333.39 -11381.7 103.797 -44.9545 96.1373 -12728.6 GPRESSURE: 3400500 1120.36 279.049 -25.4481 277.987 899.256 34.8798 -7.62038 -7.80996 -856.849 PRESSAVG: 3400500 828.35 64.4229 99.2219 64.4229 478.593 -58.1978 110.056 -57.2028 -1314.98 GPRESSAVG: 3400500 822.195 54.2235 104.755 66.9291 479.116 -60.3395 108.871 -61.4622 -1309.95 ENERGY: 3400500 6292.3005 12336.3528 5011.0932 242.8182 -113979.3194 1617.4658 1.5625 0.0000 35186.8639 -53290.8624 308.2854 -88477.7264 -53108.8704 308.8693 -11711.6100 387.5874 456393.9367 -2.6777 -2.8799 SMD 3400600 -18.5203 -9.80797 -28.5256 0 0 -7.11643 PRESSURE: 3400600 -11511.2 227.621 -146.71 227.621 -11666.3 -132.562 -130.016 -135.735 -13187.2 GPRESSURE: 3400600 766.706 -47.3862 -166.258 203.009 745.843 89.4659 -72.3099 -25.5021 -1175.43 PRESSAVG: 3400600 767.331 4.26999 149.788 4.26999 479.19 -81.5777 171.393 -89.6991 -1264.2 GPRESSAVG: 3400600 775.233 5.52658 150.672 2.69746 480.356 -76.1254 170.774 -84.2401 -1264.28 ENERGY: 3400600 6317.6923 12105.1486 4987.1133 238.1589 -113502.0930 1367.7653 1.1446 0.0000 35230.5481 -53254.5219 308.6682 -88485.0701 -53066.9454 309.1742 -12121.5702 112.3740 456477.7429 -5.8916 -2.8977 SMD 3400700 -18.7946 -10.0374 -28.8842 0 -0 17.7306 PRESSURE: 3400700 -11501.9 -134.716 280.085 -134.716 -11975.9 56.8831 297.966 53.7453 -13350.9 GPRESSURE: 3400700 787.538 -155.806 299.904 -269.07 346.963 134.63 237.308 -43.3458 -1091.33 PRESSAVG: 3400700 853.998 4.69779 -3.40276 4.69779 484.409 -114.329 5.82948 -119.838 -1245.28 GPRESSAVG: 3400700 851.727 13.1214 -7.02138 7.07764 479.89 -124.011 13.3036 -115.987 -1248.6 ENERGY: 3400700 6357.0836 12304.4951 4992.4112 252.3177 -113571.9674 1401.2097 0.9274 0.0000 35099.2874 -53164.2353 307.5181 -88263.5227 -52979.6394 308.5033 -12276.2433 14.3917 457122.1968 31.0409 27.6734 SMD 3400800 -18.6031 -9.44053 -28.5185 0 0 -7.74609 PRESSURE: 3400800 -11916.8 150.399 119.38 150.399 -11676.4 127.423 130.428 113.233 -13729.2 GPRESSURE: 3400800 319.557 5.42242 210.898 -76.0773 444.917 -111.132 121.122 74.7138 -1302.04 PRESSAVG: 3400800 754.269 -51.3512 24.9764 -51.3512 490.481 -115.743 38.4332 -122.512 -1206.71 GPRESSAVG: 3400800 748.317 -61.7772 32.76 -42.7371 484.935 -121.564 30.2338 -126.185 -1203.62 ENERGY: 3400800 6410.5637 12154.1425 4940.3668 242.6126 -113240.8063 1144.2677 1.3843 0.0000 35084.1311 -53263.3376 307.3853 -88347.4687 -53078.0534 308.7380 -12440.8026 -179.1896 458270.8747 12.6783 9.8758 SMD 3400900 -18.9554 -9.25194 -28.6388 0 -0 0.540394 PRESSURE: 3400900 -11221.7 -134.038 545.913 -134.038 -11089.7 -33.434 556.94 -47.2277 -13699.2 GPRESSURE: 3400900 990.976 -66.5697 390.978 -121.818 619.108 -300.079 470.659 -101.373 -1271.23 PRESSAVG: 3400900 834.673 56.8086 130.179 56.8086 553.15 -109.431 143.032 -124.763 -1350.77 GPRESSAVG: 3400900 841.906 61.0856 132.262 45.8132 551.429 -91.6835 139.787 -133.136 -1353.72 ENERGY: 3400900 6348.3504 12247.4616 5003.4268 234.4411 -113561.6765 1469.9902 1.2879 0.0000 34895.0157 -53361.7027 305.7284 -88256.7184 -53169.4293 307.7735 -12003.5291 112.9516 456777.9510 12.3504 13.2061 SMD 3401000 -19.3318 -9.41661 -28.7765 0 -0 10.0388 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3401000 -10863.4 460.206 138.716 460.206 -11208.4 76.6333 162.829 71.1426 -13410.5 GPRESSURE: 3401000 1036.24 19.2309 -20.9488 120.874 773.622 -33.3611 -9.96776 91.0599 -1274.12 PRESSAVG: 3401000 694.51 14.1258 87.9647 14.1258 616.927 -92.6571 106.128 -104.915 -1273.06 GPRESSAVG: 3401000 698.117 -3.87251 80.8543 22.209 615.293 -97.6739 100.762 -93.6309 -1279.16 TIMING: 3401000 CPU: 79145.5, 0.0232513/step Wall: 79145.5, 0.0232513/step, 16.7861 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3401000 6351.3363 12037.2563 4913.4709 245.3927 -113330.6270 1380.0441 3.0748 0.0000 35066.5896 -53333.4624 307.2316 -88400.0520 -53142.8213 307.4852 -11827.4300 178.5803 457028.5249 12.7908 11.4164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3401000 WRITING COORDINATES TO DCD FILE AT STEP 3401000 WRITING COORDINATES TO RESTART FILE AT STEP 3401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3401000 FINISHED WRITING RESTART VELOCITIES SMD 3401100 -19.7113 -9.80889 -29.258 0 -0 43.4261 PRESSURE: 3401100 -11658.9 -61.4759 -320.082 -61.4759 -11810.7 224.704 -307.843 216.897 -13318.1 GPRESSURE: 3401100 439.25 27.3053 -29.1005 -11.2138 201.23 23.0295 -78.4695 264.005 -1441.98 PRESSAVG: 3401100 806.385 80.7976 -104.753 80.7976 442.564 42.5183 -89.5855 35.1807 -1285.77 GPRESSAVG: 3401100 805.003 97.1726 -101.769 72.5497 458.246 32.6047 -84.2059 40.9776 -1288.07 ENERGY: 3401100 6328.6647 12206.5297 4947.6332 222.8504 -113255.3603 1116.3434 2.0060 0.0000 35160.0844 -53271.2485 308.0508 -88431.3329 -53081.7580 307.3174 -12262.6034 -267.1657 457630.0573 -12.2717 -8.2727 SMD 3401200 -19.8495 -10.2281 -29.248 0 -0 42.6588 PRESSURE: 3401200 -11612.8 -4.32234 -168.396 -4.32234 -11395.3 -219.974 -166.307 -230.59 -13341.8 GPRESSURE: 3401200 755.63 -68.08 -204.909 -97.1608 601.082 -166.896 -311.495 41.6044 -1449.26 PRESSAVG: 3401200 789.535 -16.3357 50.9194 -16.3357 444.831 -143.843 57.7583 -154.433 -1215.24 GPRESSAVG: 3401200 788.14 -15.2485 51.9922 -16.9426 441.901 -148.11 54.9412 -153.448 -1212.18 ENERGY: 3401200 6360.8531 12242.3723 4983.5399 276.0767 -113566.0810 1360.4467 1.1085 0.0000 35043.9225 -53297.7612 307.0331 -88341.6838 -53114.8315 308.0534 -12116.6346 -30.8486 456127.3013 6.3748 5.9527 SMD 3401300 -19.7137 -10.4143 -29.0252 0 -0 27.1111 PRESSURE: 3401300 -11728.9 299.632 -3.43777 299.632 -11770.7 -481.288 -3.17871 -487.857 -13276.6 GPRESSURE: 3401300 495.399 275.467 -47.9405 369.192 386.245 -220.757 94.9089 -126.514 -1278.96 PRESSAVG: 3401300 797.902 130.856 67.1538 130.856 546.698 -93.6249 64.2728 -102.333 -1301.82 GPRESSAVG: 3401300 796.43 134.272 54.8353 127.993 549.362 -87.0169 77.2571 -108.727 -1302.93 ENERGY: 3401300 6329.6393 12234.0811 4993.9576 258.7182 -113349.2913 1142.5449 0.4911 0.0000 34959.4357 -53430.4233 306.2928 -88389.8590 -53248.5767 307.4951 -12258.7181 -132.4390 455704.3865 14.2600 14.2887 SMD 3401400 -19.2988 -10.2628 -28.847 0 -0 14.6613 PRESSURE: 3401400 -11155.1 25.2703 172.364 25.2703 -11413.2 -256.064 166.642 -265.758 -12940.1 GPRESSURE: 3401400 1181.59 -96.67 -7.93456 -142.269 787.684 -216.103 20.2245 -39.0326 -877.913 PRESSAVG: 3401400 668.957 19.8846 32.8988 19.8846 436.337 -146.529 31.1342 -156.834 -1101.65 GPRESSAVG: 3401400 668.133 7.1865 41.1227 35.5151 442.089 -146.598 21.7225 -163.802 -1100.45 ENERGY: 3401400 6359.5019 12064.0929 4990.0782 255.5533 -113583.3582 1384.4416 1.1245 0.0000 35107.9046 -53420.6613 307.5936 -88528.5659 -53235.9588 308.0172 -11836.1357 363.7855 456131.4250 1.2155 3.2576 SMD 3401500 -18.9849 -9.88654 -29.2875 0 -0 45.196 PRESSURE: 3401500 -11488 -330.122 233.931 -330.122 -11807.5 -161.467 250.565 -176.362 -13799.8 GPRESSURE: 3401500 696.116 -101.151 52.5527 -352.585 233.403 -23.606 133.296 184.499 -1557.01 PRESSAVG: 3401500 675.749 11.2599 84.2806 11.2599 406.557 -144.763 89.8748 -160.21 -1174.16 GPRESSAVG: 3401500 672.64 21.8352 85.6098 -2.32155 400.241 -139.075 87.6105 -152.258 -1168.76 ENERGY: 3401500 6360.8502 12174.8526 4989.2328 252.3534 -113397.2434 1291.3637 2.2899 0.0000 34897.5000 -53428.8008 305.7502 -88326.3008 -53241.4530 307.3017 -12365.0881 -209.1648 458046.5243 -30.6163 -31.9614 SMD 3401600 -18.7395 -10.0576 -29.2078 0 -0 39.5907 PRESSURE: 3401600 -11943.6 -157.927 241.415 -157.927 -12101.4 -295.682 264.762 -313.742 -13793 GPRESSURE: 3401600 338.315 -170.079 238.142 -50.0457 -134.866 -209.888 209.805 -227.186 -1508.42 PRESSAVG: 3401600 759.038 71.8814 41.0903 71.8814 333.842 -89.5156 61.6603 -106.65 -1190.33 GPRESSAVG: 3401600 759.779 70.7522 44.0271 74.0882 336.925 -96.411 67.3564 -108.525 -1192.08 ENERGY: 3401600 6345.7080 12120.7122 4951.6231 244.6313 -113207.0286 1044.9488 2.4293 0.0000 35045.4830 -53451.4929 307.0467 -88496.9759 -53264.7969 306.9456 -12612.6730 -434.9895 458252.2292 -32.4842 -31.7931 SMD 3401700 -19.3367 -10.4088 -29.2723 0 -0 44.0034 PRESSURE: 3401700 -11307.6 42.6112 182.162 42.6112 -11292 -131.83 211.546 -146.768 -12998.9 GPRESSURE: 3401700 951.406 11.0717 190.973 64.5554 582.282 -32.1953 -124.535 -191.01 -1121.4 PRESSAVG: 3401700 731.874 -3.31245 10.6236 -3.31245 356.812 -41.4022 41.5115 -59.3701 -1074.61 GPRESSAVG: 3401700 740.324 -5.55401 4.33458 -4.85248 354.1 -46.8659 49.7533 -64.1234 -1078.65 ENERGY: 3401700 6277.0062 12256.6880 4971.9728 232.5935 -113396.3741 1210.9743 2.3225 0.0000 35027.4412 -53417.3756 306.8887 -88444.8169 -53230.1910 307.0367 -11866.1404 137.4285 457483.5602 4.6931 5.2569 SMD 3401800 -19.2394 -10.4248 -29.5517 0 -0 63.342 PRESSURE: 3401800 -11532.2 -357.253 314.515 -357.253 -11611 -306.849 332.889 -317.262 -13331.6 GPRESSURE: 3401800 816.054 -356.912 294.346 -216.808 573.531 -96.9898 29.5502 -163.156 -1150.12 PRESSAVG: 3401800 740.516 -3.64698 144.912 -3.64698 425.168 -101.726 171.535 -114.048 -1155.77 GPRESSAVG: 3401800 736.461 -12.3396 141.878 1.14451 429.163 -98.6382 168.715 -104.065 -1155.46 ENERGY: 3401800 6371.2434 12203.4127 5027.2975 219.5082 -113764.2627 1552.2822 1.0385 0.0000 35057.6204 -53331.8598 307.1531 -88389.4802 -53148.0509 307.0729 -12158.2229 79.8202 456621.0565 3.3034 3.3877 SMD 3401900 -19.1176 -10.3185 -29.4149 0 -0 53.7719 PRESSURE: 3401900 -11333.7 -136.465 183.842 -136.465 -11635 179.627 216.403 170.998 -13327.8 GPRESSURE: 3401900 964.755 -140.532 193.652 -260.111 739.898 55.5385 23.7174 -75.5135 -1090.54 PRESSAVG: 3401900 825.725 -162.514 99.8628 -162.514 223.472 -1.23243 126.461 -10.0487 -1061.26 GPRESSAVG: 3401900 829.6 -156.009 106.327 -170.626 221.072 -5.05377 113.951 -21.6277 -1060.22 ENERGY: 3401900 6394.8202 12032.2563 5003.1628 251.5047 -113613.3419 1508.2105 1.7068 0.0000 35021.1451 -53400.5355 306.8335 -88421.6806 -53221.8762 308.1101 -12098.8122 204.7047 456368.8509 -4.0203 -3.1819 SMD 3402000 -19.0426 -10.2527 -29.4742 0 -0 57.8218 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3402000 -11026.3 -270.4 512.917 -270.4 -11151.9 -126.823 535.931 -130.115 -12960.1 GPRESSURE: 3402000 1087.84 -224.83 369.473 -164.902 954.181 -38.1117 368.05 -39.1808 -810.358 PRESSAVG: 3402000 864.192 -129.944 130.699 -129.944 445.026 41.0181 157.168 31.289 -1279.49 GPRESSAVG: 3402000 852.758 -128.732 131.839 -118.213 442.469 39.4585 164.955 39.6436 -1284.97 TIMING: 3402000 CPU: 79168.8, 0.0233308/step Wall: 79168.8, 0.0233308/step, 16.8371 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3402000 6314.1293 12193.5863 5030.5599 232.6025 -113440.2507 1304.3191 1.1763 0.0000 35069.3864 -53294.4910 307.2562 -88363.8774 -53111.3832 307.5983 -11712.7554 410.5537 455633.2399 9.9084 3.4190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3402000 WRITING COORDINATES TO DCD FILE AT STEP 3402000 WRITING COORDINATES TO RESTART FILE AT STEP 3402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3402000 FINISHED WRITING RESTART VELOCITIES SMD 3402100 -18.9166 -10.7326 -29.7044 0 -0 73.7447 PRESSURE: 3402100 -11544.3 101.693 267.391 101.693 -11686.8 11.8558 297.026 18.203 -13492.9 GPRESSURE: 3402100 517.529 124.842 166.845 148.099 386.575 -56.533 211.638 51.212 -1287.99 PRESSAVG: 3402100 702.493 -54.6956 249.205 -54.6956 485.036 61.6919 274.881 63.8002 -1203.11 GPRESSAVG: 3402100 702.807 -57.7493 248.267 -63.9288 482.021 70.331 267.727 62.6779 -1193.53 ENERGY: 3402100 6375.1643 12169.8167 5044.4470 253.6859 -113379.6727 1241.8275 2.5530 0.0000 34933.0512 -53359.1271 306.0617 -88292.1784 -53172.5792 307.2723 -12241.3319 -127.9603 456449.2785 -5.1935 -2.8991 SMD 3402200 -18.7767 -11.0944 -29.1408 0 -0 34.5149 PRESSURE: 3402200 -11007.2 -187.396 -24.8308 -187.396 -11490.6 17.6235 -13.4142 19.0202 -13289.5 GPRESSURE: 3402200 895.496 -189.429 96.5071 -120.639 544.835 -0.987067 -4.5583 210.399 -999.097 PRESSAVG: 3402200 657.884 -76.224 67.8531 -76.224 647.003 113.598 83.3697 112.857 -1278.08 GPRESSAVG: 3402200 663.256 -66.5959 65.5239 -67.8625 649.985 114.968 90.5347 119.971 -1284.33 ENERGY: 3402200 6361.6249 12167.4741 4984.6761 256.3593 -113367.5019 1190.1312 2.7396 0.0000 35025.2684 -53379.2283 306.8696 -88404.4967 -53189.8196 307.3872 -11929.1204 147.0780 455820.6767 8.9353 9.6382 SMD 3402300 -18.4827 -10.8419 -29.1382 0 -0 34.2636 PRESSURE: 3402300 -11680.8 -246.98 247.066 -246.98 -11508.9 139.403 261.971 141.328 -13668.7 GPRESSURE: 3402300 536.501 -273.801 60.2434 -280.213 171.428 -53.1417 131.086 43.9546 -1339.15 PRESSAVG: 3402300 754.691 -103.644 53.0073 -103.644 586.762 31.9795 62.131 33.574 -1291.85 GPRESSAVG: 3402300 753.837 -102.868 51.1015 -108.582 577.668 25.5656 44.1049 18.5265 -1288.16 ENERGY: 3402300 6380.3668 12097.7262 5010.5536 280.0256 -113194.3531 1205.2542 1.4193 0.0000 34851.4826 -53367.5248 305.3470 -88219.0073 -53178.8953 307.2450 -12286.1284 -210.4054 456259.7181 16.5348 14.4496 SMD 3402400 -18.6788 -10.0658 -29.0693 0 -0 29.4128 PRESSURE: 3402400 -11667 -126.53 36.4416 -126.53 -11827.5 112.788 66.6839 113.918 -13921.5 GPRESSURE: 3402400 310.413 -144.747 -58.6835 -102.711 209.818 -47.8001 -48.4913 178.925 -1659.81 PRESSAVG: 3402400 735.569 -36.7593 50.3337 -36.7593 572.453 129.026 67.9844 130.81 -1275.54 GPRESSAVG: 3402400 742.456 -44.2352 39.4538 -38.5342 577.221 128.327 76.5703 140.603 -1270.74 ENERGY: 3402400 6429.1276 12161.4530 4975.7719 243.4934 -113329.5309 1129.4583 1.6926 0.0000 35087.9961 -53300.5380 307.4192 -88388.5341 -53112.9463 307.2840 -12471.9883 -379.8589 457185.0059 10.8272 16.3126 SMD 3402500 -18.7984 -9.94535 -28.9015 0 -0 17.6799 PRESSURE: 3402500 -10836.6 -236.185 542.283 -236.185 -11587.3 24.7343 581.619 23.4409 -13198.5 GPRESSURE: 3402500 1003.64 -43.0407 327.854 -132.71 488.106 -79.2523 291.118 -21.3672 -1299.27 PRESSAVG: 3402500 810.839 -122.653 90.0499 -122.653 425.884 183.165 122.943 183.104 -1325.52 GPRESSAVG: 3402500 804.182 -122.87 109.38 -118.523 431.186 191.151 123.887 176.563 -1330.61 ENERGY: 3402500 6245.9213 12164.1177 5002.1926 254.4601 -113283.4470 1277.9812 2.8036 0.0000 35020.6449 -53315.3255 306.8291 -88335.9705 -53123.1656 307.2295 -11874.1661 64.1585 457177.9644 -29.5995 -31.7474 SMD 3402600 -18.9016 -10.0345 -28.9692 0 -0 22.3145 PRESSURE: 3402600 -11559.5 69.7509 14.0716 69.7509 -11602.5 218.783 39.1919 220.862 -13847.5 GPRESSURE: 3402600 834.331 128.739 -271.489 78.824 560.577 335.896 -74.3999 224.061 -1650.76 PRESSAVG: 3402600 789.606 -74.4786 16.8666 -74.4786 502.527 123.408 53.54 122.094 -1282.15 GPRESSAVG: 3402600 788.294 -68.7288 19.8929 -70.0837 500.07 118.304 54.229 121.364 -1282.03 ENERGY: 3402600 6404.3506 12166.1954 4976.5317 232.4146 -113647.4694 1300.7719 1.4999 0.0000 35153.4503 -53412.2549 307.9927 -88565.7053 -53222.8754 307.6842 -12336.5047 -85.2846 457134.6889 3.3281 2.1114 SMD 3402700 -19.1511 -9.86024 -29.0873 0 -0 30.4523 PRESSURE: 3402700 -11499.6 -159.382 455.295 -159.382 -12036.6 188.37 473.973 198.103 -13515.6 GPRESSURE: 3402700 790.188 -116.452 248.615 -100.084 401.53 232.687 363.866 51.3854 -1348.98 PRESSAVG: 3402700 725.767 18.3144 89.6456 18.3144 535.094 125.332 109.022 133.718 -1189.12 GPRESSAVG: 3402700 739.609 1.83265 71.9025 18.0812 534.769 131.938 125.068 138.831 -1200 ENERGY: 3402700 6466.8996 12053.3920 5021.4073 239.8606 -113466.1813 1116.3136 1.6381 0.0000 35136.3320 -53430.3381 307.8427 -88566.6702 -53248.2703 307.8898 -12350.5887 -52.4201 456804.1961 23.9148 24.7915 SMD 3402800 -19.2833 -9.64074 -28.7428 0 -0 6.44595 PRESSURE: 3402800 -11611.6 -176.149 349.367 -176.149 -11855.4 20.324 357.85 22.8875 -13352.2 GPRESSURE: 3402800 585.287 -46.7091 382.212 -109.309 428.491 -145.962 274.602 26.6655 -1206.91 PRESSAVG: 3402800 751.301 -85.0516 120.024 -85.0516 539.849 117.804 132.54 123.053 -1320.32 GPRESSAVG: 3402800 740.897 -72.6319 132.844 -91.9501 536.452 115.698 121.218 117.063 -1305.79 ENERGY: 3402800 6385.2674 12170.4690 4999.2005 250.5433 -113671.6186 1392.6704 1.2518 0.0000 35058.5668 -53413.6495 307.1614 -88472.2163 -53229.9893 307.5658 -12273.0602 -64.3765 455467.1012 -9.7241 -9.4806 SMD 3402900 -19.0983 -9.52711 -28.8146 0 -0 11.37 PRESSURE: 3402900 -11526.6 -448.399 57.2039 -448.399 -12090.9 -188.604 64.1599 -174.409 -13427.9 GPRESSURE: 3402900 801.488 -313.42 -187.406 -235.44 331.891 -127.742 -121.233 -150.362 -1059.81 PRESSAVG: 3402900 732.783 -73.2133 123.71 -73.2133 434.902 36.2405 131.77 43.5698 -1194.74 GPRESSAVG: 3402900 728.815 -75.7887 116.964 -73.0927 443.356 27.9077 139.416 57.8044 -1190.82 ENERGY: 3402900 6334.9662 12256.7003 5020.2003 245.2268 -113824.3470 1411.3454 1.7383 0.0000 35212.4970 -53341.6727 308.5100 -88554.1697 -53159.1104 308.6671 -12348.4335 24.5212 455385.7299 -9.0173 -6.2156 SMD 3403000 -19.2506 -9.60643 -28.9831 0 -0 23.0069 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3403000 -12045.1 -196.757 258.911 -196.757 -12259.5 72.241 250.024 88.5598 -12942.2 GPRESSURE: 3403000 327.732 -72.959 176.346 -91.2965 55.4588 137.692 200.19 115.759 -1012.87 PRESSAVG: 3403000 731.771 -18.0573 100.428 -18.0573 452.958 97.3733 96.6954 113.713 -1110.36 GPRESSAVG: 3403000 726.168 -24.6442 95.8729 -18.3003 446.982 108.383 100.378 109.159 -1113.21 TIMING: 3403000 CPU: 79192.1, 0.0232803/step Wall: 79192.1, 0.0232803/step, 16.7941 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3403000 6432.7975 12244.7053 5005.2221 245.3665 -113922.4741 1524.9585 2.2191 0.0000 35230.8784 -53236.3268 308.6710 -88467.2052 -53056.2015 309.0239 -12415.6202 -209.8935 456432.8149 24.7886 19.9808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3403000 WRITING COORDINATES TO DCD FILE AT STEP 3403000 WRITING COORDINATES TO RESTART FILE AT STEP 3403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3403000 FINISHED WRITING RESTART VELOCITIES SMD 3403100 -19.5727 -9.70961 -28.9075 0 -0 17.682 PRESSURE: 3403100 -11753.6 -85.6561 -196.891 -85.6561 -11629.7 322.298 -188.789 330.803 -13368.4 GPRESSURE: 3403100 445.389 -78.8115 -113.433 -82.2498 462.464 166.265 39.342 172.721 -1246.5 PRESSAVG: 3403100 764.835 -12.7892 58.2765 -12.7892 359.776 95.6671 61.1489 110.823 -1112.1 GPRESSAVG: 3403100 776.523 -13.6912 67.5619 -11.4125 363.815 86.9289 61.1241 108.201 -1125.21 ENERGY: 3403100 6231.5289 12249.2646 5018.6026 235.8367 -113533.0577 1361.9077 2.9696 0.0000 35114.6990 -53318.2487 307.6532 -88432.9476 -53121.0712 308.4944 -12250.5731 -112.8825 456957.8635 4.1689 5.0436 SMD 3403200 -19.5903 -9.6736 -29.1991 0 -0 37.8762 PRESSURE: 3403200 -11752.3 330.222 -382.839 330.222 -11907.7 -367.054 -363.194 -371.53 -13777.9 GPRESSURE: 3403200 722.545 75.3672 -320.882 24.1558 508.676 -259.411 -76.8631 -137.509 -1407.65 PRESSAVG: 3403200 669.406 -11.1193 113.742 -11.1193 472.145 -40.4235 126.442 -38.4799 -1161.3 GPRESSAVG: 3403200 668.085 -14.3026 113.431 -15.0462 471.541 -39.5554 119.706 -28.2394 -1154.88 ENERGY: 3403200 6348.7230 12278.8554 5045.7751 259.1323 -113817.0050 1636.6167 1.7767 0.0000 35010.6208 -53235.5049 306.7413 -88246.1258 -53055.0356 308.0125 -12479.2808 -58.8096 455841.1599 -6.5827 -5.0853 SMD 3403300 -19.5027 -10.121 -29.3976 0 -0 51.5978 PRESSURE: 3403300 -11204.6 310.552 46.7297 310.552 -11948.1 -102.155 74.2658 -100.548 -13267.1 GPRESSURE: 3403300 808.885 134.868 119.394 172.532 648.522 -16.515 350.351 80.9812 -1059.86 PRESSAVG: 3403300 725.7 -22.9895 110.713 -22.9895 508.903 -59.9846 137.216 -61.3436 -1223.91 GPRESSAVG: 3403300 713.559 -15.3476 113.403 -24.3099 503.076 -57.5451 140.048 -77.7226 -1223.52 ENERGY: 3403300 6340.4731 12240.0035 5009.6283 252.1334 -113290.0992 1285.3798 1.8318 0.0000 34869.1759 -53291.4733 305.5020 -88160.6492 -53105.2416 307.8277 -12139.9635 132.5144 455891.2918 3.5659 -2.2956 SMD 3403400 -19.6537 -10.0775 -29.2233 0 -0 39.4135 PRESSURE: 3403400 -11430.8 191.326 -21.6983 191.326 -11773.3 -120.084 6.76992 -123.431 -13328.6 GPRESSURE: 3403400 860.607 128.773 289.505 81.0921 335.762 -75.3284 56.8281 -93.0817 -1437.42 PRESSAVG: 3403400 777.217 10.1625 66.6062 10.1625 483.005 -46.7371 94.215 -49.9105 -1174.3 GPRESSAVG: 3403400 784.093 10.4629 62.1389 21.3858 480.433 -52.14 96.6597 -38.9355 -1174.4 ENERGY: 3403400 6373.4976 12234.7737 4991.4468 250.3776 -113302.5022 1086.8288 2.9628 0.0000 35085.7214 -53276.8936 307.3993 -88362.6150 -53088.7073 307.7041 -12177.5580 -80.3516 456631.1276 28.6411 30.0431 SMD 3403500 -19.4863 -9.89742 -29.1272 0 -0 32.6694 PRESSURE: 3403500 -11825 -18.367 116.11 -18.367 -11920.9 141.807 126.391 144.344 -13404 GPRESSURE: 3403500 511.739 192.745 156.111 29.8395 158.889 -77.4806 119.154 162.495 -1636.03 PRESSAVG: 3403500 797.846 58.3493 100.748 58.3493 562.963 24.8787 116.122 23.0877 -1358.66 GPRESSAVG: 3403500 803.793 61.9725 99.4314 51.9098 569.711 25.7833 108.542 29.7745 -1356.49 ENERGY: 3403500 6331.8819 12275.4402 5015.0966 248.3686 -113348.0981 1043.8476 0.8182 0.0000 35150.3559 -53282.2891 307.9656 -88432.6450 -53097.6528 308.2798 -12383.2888 -321.7997 456438.2853 0.7162 5.6710 SMD 3403600 -19.1632 -9.72473 -29.0667 0 -0 28.397 PRESSURE: 3403600 -11505.6 -187.417 -157.909 -187.417 -11863.6 185.487 -151.594 192.762 -13351.8 GPRESSURE: 3403600 566.838 -29.7936 -237.631 -26.0618 251.014 111.088 -326.572 212.386 -1213.66 PRESSAVG: 3403600 881.417 -42.7065 30.3486 -42.7065 330.592 11.8203 40.3149 16.8639 -1173.03 GPRESSAVG: 3403600 872.463 -34.427 31.6008 -42.139 336.079 19.5628 36.3649 3.60582 -1174.53 ENERGY: 3403600 6298.5769 12183.8202 5052.2250 248.5789 -113232.0945 999.9012 0.3898 0.0000 35141.5512 -53307.0513 307.8884 -88448.6025 -53121.1836 307.8151 -12240.3574 -131.9357 456588.2110 12.9935 11.3380 SMD 3403700 -19.5959 -9.3969 -28.7659 0 -0 7.42674 PRESSURE: 3403700 -11070.5 -212.119 111.021 -212.119 -11877.2 -309.591 118.137 -306.711 -13502.4 GPRESSURE: 3403700 987.491 -141.705 17.6473 -161.317 229.193 -177.681 -165.614 -313.686 -1468.87 PRESSAVG: 3403700 811.985 -81.7309 57.4602 -81.7309 440.885 31.8584 65.2752 38.6937 -1258.83 GPRESSAVG: 3403700 814.595 -85.9218 53.0685 -79.5706 438.672 23.8082 73.0355 37.9694 -1249.01 ENERGY: 3403700 6387.0726 12201.2489 5017.0248 236.1480 -113490.9909 1380.8366 0.2837 0.0000 35003.9336 -53264.4427 306.6827 -88268.3764 -53084.8631 307.8997 -12150.0144 -84.0614 456704.1812 -1.9870 1.4191 SMD 3403800 -19.5725 -9.50437 -29.0993 0 -0 30.5252 PRESSURE: 3403800 -11406.7 -23.0073 214.092 -23.0073 -11505.4 -388.522 208.74 -376.519 -13118.2 GPRESSURE: 3403800 804.836 -65.0196 233.324 22.1693 705.375 -208.838 196.393 -293.536 -994.103 PRESSAVG: 3403800 761.74 69.6493 68.9209 69.6493 380.881 -66.5857 68.3353 -61.1686 -1164.21 GPRESSAVG: 3403800 767.947 66.99 76.3858 74.5255 391.555 -59.8256 62.6001 -54.5876 -1173.77 ENERGY: 3403800 6361.7825 12284.2060 4985.0763 222.1536 -113382.2275 1273.9795 0.7325 0.0000 34941.1724 -53313.1248 306.1328 -88254.2972 -53134.6922 308.2628 -12010.0876 172.0362 456923.5473 -7.1977 -4.7571 SMD 3403900 -19.1147 -9.97292 -29.381 0 -0 50.0265 PRESSURE: 3403900 -11796.9 56.5622 31.5603 56.5622 -12862.6 66.4821 39.1069 80.2145 -13592.7 GPRESSURE: 3403900 824.233 67.1998 106.214 136.051 80.8986 -53.7457 130.797 -128.499 -1149.41 PRESSAVG: 3403900 697.528 161.024 75.0901 161.024 272.655 -41.0441 75.1697 -25.8335 -1090.28 GPRESSAVG: 3403900 697.626 160.866 79.3515 153.454 264.73 -41.9338 84.3631 -24.5036 -1092.79 ENERGY: 3403900 6318.1901 12313.5699 5015.2346 249.3171 -113543.2138 1313.7423 0.6931 0.0000 34971.1828 -53361.2839 306.3958 -88332.4667 -53175.2497 307.2505 -12750.7476 -81.4276 456839.0647 -40.0320 -43.4791 SMD 3404000 -19.4803 -10.4157 -29.6392 0 -0 67.895 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3404000 -11535.6 368.805 -11.3492 368.805 -12304.9 -70.9298 -7.07205 -60.9821 -13893.9 GPRESSURE: 3404000 634.734 273.366 132.019 349.617 403.073 -126.788 53.3935 -59.0857 -1728.88 PRESSAVG: 3404000 758.859 100.599 141.08 100.599 480.404 -9.3716 144.04 0.745362 -1152.62 GPRESSAVG: 3404000 757.856 105.478 121.709 108.096 467.153 -17.0034 139.748 -1.06684 -1151.64 TIMING: 3404000 CPU: 79215.4, 0.023356/step Wall: 79215.4, 0.023356/step, 16.8423 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3404000 6394.7830 12342.0595 4988.2950 239.5745 -113339.2109 1159.2920 1.4627 0.0000 34922.8630 -53290.8813 305.9724 -88213.7443 -53111.5965 307.0679 -12578.1185 -230.3583 457998.6835 28.8798 24.4575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3404000 WRITING COORDINATES TO DCD FILE AT STEP 3404000 WRITING COORDINATES TO RESTART FILE AT STEP 3404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3404000 FINISHED WRITING RESTART VELOCITIES SMD 3404100 -19.7792 -10.2508 -29.5684 0 -0 62.9095 PRESSURE: 3404100 -11369.6 392.867 256.09 392.867 -12163.5 -144.764 258.639 -131.298 -13111.2 GPRESSURE: 3404100 846.79 271.717 339.732 285.119 169.148 -82.4941 276.597 -103.339 -943.047 PRESSAVG: 3404100 883.286 65.8304 8.79555 65.8304 219.273 -12.5338 13.159 0.114533 -1100.59 GPRESSAVG: 3404100 876.725 44.6447 16.0489 60.9645 225.263 0.643496 7.41775 -3.87623 -1098.89 ENERGY: 3404100 6319.2666 12244.0773 5024.6478 256.8763 -113344.9955 1179.2589 1.9864 0.0000 35146.5410 -53172.3413 307.9321 -88318.8823 -52994.9450 308.0652 -12214.7474 24.2973 456963.8322 0.6548 1.0332 SMD 3404200 -19.6751 -9.73093 -29.3777 0 -0 49.586 PRESSURE: 3404200 -11797.2 745.183 310.92 745.183 -12000.6 8.00216 316.64 31.5957 -13767.6 GPRESSURE: 3404200 681.42 432.3 313.658 456.654 271.412 77.3722 367.983 68.2652 -1524.21 PRESSAVG: 3404200 670.058 158.704 157.508 158.704 456.733 67.4317 158.862 83.6123 -1176.84 GPRESSAVG: 3404200 679.626 163.297 160.986 147.317 456.356 55.6548 156.632 96.5809 -1172.32 ENERGY: 3404200 6422.5392 12104.1355 4986.9717 245.6947 -113443.6152 1230.2213 1.9096 0.0000 35219.9104 -53232.2327 308.5750 -88452.1431 -53051.4803 307.9875 -12521.7923 -190.4587 457994.9557 -16.6839 -12.1136 LDB: ============= START OF LOAD BALANCING ============== 79264.5 LDB: ============== END OF LOAD BALANCING =============== 79264.5 SMD 3404300 -19.358 -9.62604 -29.1764 0 -0 35.5325 PRESSURE: 3404300 -11374.3 267.424 387.539 267.424 -11826.5 -198.822 407.834 -177.589 -12979.1 GPRESSURE: 3404300 990.737 201.016 268.204 55.2503 351.902 -1.23378 295.83 -98.8053 -1089.26 PRESSAVG: 3404300 725.71 94.611 236.515 94.611 371.844 -61.1421 249.688 -41.5693 -1134.09 GPRESSAVG: 3404300 719.728 104.287 238.812 99.4383 371.667 -62.7256 253.758 -49.1811 -1138.77 ENERGY: 3404300 6307.1229 12256.4216 5004.8236 234.7957 -113517.6859 1359.8680 2.6340 0.0000 35094.3515 -53257.6686 307.4749 -88352.0201 -53067.5137 307.7302 -12059.9407 84.4602 456893.1435 -12.1779 -15.7932 LDB: ============= START OF LOAD BALANCING ============== 79266.8 LDB: TIME 79266.8 LOAD: AVG 1.54112 MAX 1.60562 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25892 LDB: TIME 79266.8 LOAD: AVG 1.54112 MAX 1.60562 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25892 LDB: ============== END OF LOAD BALANCING =============== 79266.8 SMD 3404400 -19.6285 -9.53464 -29.0358 0 -0 25.6912 PRESSURE: 3404400 -11508.5 191.256 338.047 191.256 -11568 199.04 345.289 211.857 -13727.4 GPRESSURE: 3404400 557.865 -34.4621 135.962 54.543 401.499 263.044 341.496 6.7411 -1597.47 PRESSAVG: 3404400 754.993 87.5649 196.931 87.5649 446.696 58.8547 211.096 74.2753 -1160.8 GPRESSAVG: 3404400 749.192 92.7432 195.076 86.4891 452.517 70.6321 212.629 60.5086 -1164.04 ENERGY: 3404400 6335.5026 12205.6535 4999.6249 249.1955 -113384.5800 1253.1788 3.2279 0.0000 35097.3152 -53240.8817 307.5008 -88338.1969 -53059.7642 307.4685 -12267.9917 -212.7016 457325.9566 13.6296 12.5561 SMD 3404500 -19.7559 -9.41296 -29.0931 0 -0 29.6072 PRESSURE: 3404500 -11739.8 305.941 190.814 305.941 -11814.4 160.968 197.98 171.714 -13109 GPRESSURE: 3404500 554.958 57.6198 145.906 -20.2053 172.633 22.7059 277.111 31.4152 -1091.13 PRESSAVG: 3404500 664.251 59.7365 247.234 59.7365 396.175 4.15152 253.911 20.5421 -1085.38 GPRESSAVG: 3404500 670.72 56.6873 243.235 57.2751 390.731 1.40912 255.516 30.2581 -1074.34 ENERGY: 3404500 6360.8453 12253.9314 5006.4049 236.7044 -113418.0168 1249.0239 1.7260 0.0000 35071.9415 -53237.4395 307.2785 -88309.3810 -53053.1958 307.9377 -12221.0805 -121.1791 457197.7575 -8.3175 -4.2974 SMD 3404600 -19.2061 -9.53276 -28.8531 0 -0 12.858 PRESSURE: 3404600 -11195.3 290.805 195.083 290.805 -11640.8 297.309 214.768 299.919 -13031.6 GPRESSURE: 3404600 1099.28 175.24 -1.38733 -31.1149 585.787 -112.527 124.754 -104.814 -803.807 PRESSAVG: 3404600 768.771 171.275 92.2994 171.275 379.683 -49.834 108.273 -43.6455 -1163.25 GPRESSAVG: 3404600 770.373 170.401 89.0502 172.302 378.041 -50.2637 108.31 -42.9832 -1164.77 ENERGY: 3404600 6374.0732 12162.0379 5071.6861 240.7205 -113527.5812 1484.8358 0.6319 0.0000 34961.3668 -53232.2291 306.3098 -88193.5959 -53048.5332 308.8431 -11955.9001 293.7517 457341.3842 -4.9338 -5.4521 SMD 3404700 -19.3485 -9.66881 -28.6906 0 -0 1.49834 PRESSURE: 3404700 -11924.9 256.603 172.518 256.603 -12302.2 124.667 183.455 126.495 -13549.5 GPRESSURE: 3404700 464.613 223.85 -89.6205 131.011 -94.0414 120.603 -52.9087 12.3344 -968.281 PRESSAVG: 3404700 703.673 169.57 116.928 169.57 301.688 -29.0893 134.871 -26.4884 -1022.45 GPRESSAVG: 3404700 709.327 169.97 118.604 174.84 301.8 -38.0643 130.948 -20.7009 -1031.41 ENERGY: 3404700 6314.6829 12181.0322 5002.8928 241.5386 -113364.8617 1294.2408 0.8257 0.0000 35021.8262 -53307.8224 306.8395 -88329.6486 -53116.3180 308.0351 -12592.2073 -199.2365 456386.1416 -5.6955 -6.7605 SMD 3404800 -18.9309 -9.45509 -28.8142 0 -0 10.0186 PRESSURE: 3404800 -11431.5 97.2452 190.336 97.2452 -12032.7 95.1598 183.97 96.5494 -13584.1 GPRESSURE: 3404800 727.057 121.521 -47.2458 44.3746 373.631 26.81 116.351 128.386 -1043.76 PRESSAVG: 3404800 800.531 200.93 205.27 200.93 341.105 -24.5127 207.748 -24.3902 -1061.29 GPRESSAVG: 3404800 789.611 200.844 210.987 205.286 349.505 -31.8344 203.753 -21.1734 -1058.84 ENERGY: 3404800 6369.5919 12214.5171 5016.0655 241.2070 -113566.6628 1296.6265 1.8513 0.0000 35114.1195 -53312.6841 307.6481 -88426.8036 -53129.2995 307.9223 -12349.4345 18.9756 456592.3177 26.7813 26.7574 SMD 3404900 -19.6298 -9.25373 -29.3361 0 -0 46.2072 PRESSURE: 3404900 -11894.2 397.036 381.601 397.036 -12401.6 -72.5313 377.24 -65.0469 -13455.2 GPRESSURE: 3404900 216.971 151.318 260.49 383.446 92.9096 25.0164 199.656 76.5568 -1380.47 PRESSAVG: 3404900 704.39 175.068 69.7965 175.068 382.475 -47.474 61.5666 -41.7144 -1135.63 GPRESSAVG: 3404900 704.212 171.216 76.5702 170.979 384.953 -33.0447 76.0705 -45.7994 -1138.75 ENERGY: 3404900 6308.5715 12153.5514 5007.1483 232.3925 -113621.3260 1406.4719 2.0340 0.0000 35238.8019 -53272.3546 308.7405 -88511.1564 -53082.2548 308.1301 -12583.6568 -356.8636 457350.5449 -16.2552 -16.5298 SMD 3405000 -19.2331 -9.91485 -29.5504 0 -0 61.027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3405000 -10862.4 -57.234 268.839 -57.234 -11911.2 127.416 270.507 135.942 -12600.3 GPRESSURE: 3405000 1259.1 -84.2897 73.9665 -86.393 584.616 56.6734 60.6387 98.8493 -634.891 PRESSAVG: 3405000 769.583 111.65 148.439 111.65 286.741 -103.883 146.219 -99.0823 -1056.55 GPRESSAVG: 3405000 773.984 112.851 138.305 109.255 273.756 -105.179 145.138 -113.245 -1057.59 TIMING: 3405000 CPU: 79238.6, 0.0231676/step Wall: 79238.6, 0.0231676/step, 16.7 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3405000 6372.8078 12289.0614 5044.2981 237.1630 -113861.1082 1711.3893 1.4540 0.0000 34906.5683 -53298.3662 305.8296 -88204.9345 -53117.0042 308.4330 -11791.2933 402.9434 456876.4966 -0.0765 -3.2837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3405000 WRITING COORDINATES TO DCD FILE AT STEP 3405000 WRITING COORDINATES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART VELOCITIES SMD 3405100 -18.5206 -10.0613 -29.1009 0 -0 29.7312 PRESSURE: 3405100 -10937.1 389.385 151.483 389.385 -11588.5 254.528 157.846 260.909 -12786.2 GPRESSURE: 3405100 1097.67 84.5705 116.747 337.631 678.103 154.25 -104.194 220.047 -817.194 PRESSAVG: 3405100 894.227 137.776 138.673 137.776 324.092 20.0047 144.796 25.8642 -1134.96 GPRESSAVG: 3405100 888.509 129.984 146.813 134.666 323.376 25.9076 138.641 34.6254 -1132.92 ENERGY: 3405100 6306.5206 12190.5435 5037.3708 248.6294 -113871.0652 1593.1435 2.2967 0.0000 35166.6977 -53325.8630 308.1087 -88492.5607 -53137.8093 308.6189 -11770.6116 319.5252 456704.2319 27.7849 26.3220 SMD 3405200 -18.4332 -9.98405 -29.003 0 -0 22.8612 PRESSURE: 3405200 -11515.7 -55.3352 76.0667 -55.3352 -12103.4 -34.5308 73.5697 -23.9934 -13695.2 GPRESSURE: 3405200 684.087 5.97121 -89.9493 -194.237 158.999 -1.88397 -123.461 35.0729 -1618.47 PRESSAVG: 3405200 829.982 212.207 85.1641 212.207 311.696 -94.1607 86.6711 -87.0117 -1210.66 GPRESSAVG: 3405200 824.393 221.34 86.2284 221.308 327.962 -95.743 92.6342 -91.9144 -1215.35 ENERGY: 3405200 6272.6913 12212.1803 5001.4799 214.1120 -113269.6734 1134.4732 1.1873 0.0000 35130.5826 -53302.9669 307.7923 -88433.5494 -53118.4855 308.1008 -12438.0944 -258.4600 456412.0128 -22.9944 -20.9988 SMD 3405300 -18.4715 -9.94864 -29.0423 0 -0 25.5221 PRESSURE: 3405300 -11992.2 269.4 438.355 269.4 -11915.5 -472.629 436.258 -469.53 -13369.4 GPRESSURE: 3405300 578.336 196.228 381.664 117.111 354.836 -375.222 254.776 -252.457 -1151.47 PRESSAVG: 3405300 934.427 174.404 104.297 174.404 404.777 30.0177 104.455 33.6095 -1143.11 GPRESSAVG: 3405300 947.62 177.399 95.1517 160.822 395.549 21.8723 102.229 29.2109 -1139.46 ENERGY: 3405300 6402.2264 12271.0633 5067.0089 256.2957 -113439.9174 1299.6576 1.3085 0.0000 34819.0051 -53323.3520 305.0625 -88142.3570 -53141.0762 307.6532 -12425.6957 -72.7655 456119.3262 65.3654 67.9032 SMD 3405400 -18.6411 -9.66729 -29.2986 0 -0 43.26 PRESSURE: 3405400 -11592.1 377.274 317.403 377.274 -11933.4 -806.211 330.106 -806.897 -13456 GPRESSURE: 3405400 582.943 234.517 -2.16668 15.9849 236.306 -440.287 231.343 -282.117 -1230.12 PRESSAVG: 3405400 835.275 116.34 163.854 116.34 271.827 -46.6856 170.61 -45.5569 -1186.81 GPRESSAVG: 3405400 821.924 110.927 165.571 118.602 271.094 -46.2042 162.535 -26.4217 -1189.17 ENERGY: 3405400 6386.0448 12172.7517 5008.7127 232.2188 -113519.3400 1310.6226 1.2941 0.0000 35017.7386 -53389.9565 306.8036 -88407.6951 -53207.3334 307.6296 -12327.1460 -136.9568 456112.6744 -26.5684 -32.0499 SMD 3405500 -18.9548 -9.42808 -28.9793 0 -0 21.0063 PRESSURE: 3405500 -11556.4 226.968 526.498 226.968 -12169.5 -262.523 522.549 -255.089 -13201.8 GPRESSURE: 3405500 518.491 162.253 195.564 -74.1559 368.299 -34.6771 265.79 -205.531 -1208.74 PRESSAVG: 3405500 746.11 194.039 202.341 194.039 472.049 -180.786 209.509 -174.686 -1323.38 GPRESSAVG: 3405500 745.884 195.658 206.886 186.748 466.537 -179.268 211.618 -178.233 -1311.42 ENERGY: 3405500 6326.7011 12131.6000 5073.2265 236.9139 -113515.8871 1281.4829 1.6299 0.0000 35094.1357 -53370.1970 307.4730 -88464.3327 -53185.3661 307.2076 -12309.2574 -107.3164 455016.9190 -35.0741 -32.9987 SMD 3405600 -19.1399 -9.6174 -29.2363 0 -0 38.7931 PRESSURE: 3405600 -11688.9 288.424 659.078 288.424 -12280.7 -364.965 657.936 -363.624 -13646.6 GPRESSURE: 3405600 238.154 281.973 257.89 190.315 95.698 -194.127 267.252 -194.113 -1560.35 PRESSAVG: 3405600 719.111 190.448 236.902 190.448 437.316 -84.4441 233.304 -80.6382 -1153.3 GPRESSAVG: 3405600 728.19 192.298 242.852 196.921 446.698 -84.4673 233.637 -91.4368 -1158.55 ENERGY: 3405600 6279.2242 12157.6845 5043.0049 246.0519 -113175.4001 996.5403 1.9776 0.0000 35086.3607 -53364.5560 307.4049 -88450.9167 -53175.2307 307.4186 -12538.7398 -408.8331 456928.3491 1.0412 5.4467 SMD 3405700 -18.9841 -9.56388 -29.2444 0 -0 39.2807 PRESSURE: 3405700 -10899.8 113.927 473.858 113.927 -11359.6 -285.646 471.212 -291.601 -12995.3 GPRESSURE: 3405700 1165.07 216.384 313.488 12.7468 852.837 -184.875 350.544 -67.7723 -886.837 PRESSAVG: 3405700 705.232 67.4103 138.087 67.4103 473.638 -98.8405 137.167 -101.335 -1222.77 GPRESSAVG: 3405700 702.787 72.3117 129.338 78.3465 472.169 -100.671 142.057 -91.555 -1221.22 ENERGY: 3405700 6357.0598 12177.2022 4956.4953 243.1540 -113749.7461 1539.8499 1.0576 0.0000 35143.1192 -53331.8081 307.9022 -88474.9273 -53151.8914 308.0942 -11751.6002 377.0241 455325.6370 -14.6346 -15.4208 SMD 3405800 -18.8318 -9.37229 -29.0282 0 -0 24.1956 PRESSURE: 3405800 -10273.8 62.0447 267.409 62.0447 -11934.5 -274.183 285.686 -285.447 -13289.9 GPRESSURE: 3405800 1200.49 67.5247 47.4437 66.0811 286.959 -292.231 61.5049 -119.412 -1221.67 PRESSAVG: 3405800 838.627 137.21 83.9987 137.21 441.137 -40.818 95.7125 -51.3772 -1271.01 GPRESSAVG: 3405800 827.31 134.323 83.1432 141.285 443.975 -38.0588 86.5919 -58.6779 -1270.27 ENERGY: 3405800 6305.6782 12253.8905 5071.6363 246.8792 -113640.5413 1415.9725 1.1555 0.0000 35004.6910 -53340.6382 306.6893 -88345.3292 -53155.6382 308.2055 -11832.7556 88.5935 456231.6568 2.9187 0.3379 SMD 3405900 -19.0427 -9.26253 -29.2238 0 -0 37.7105 PRESSURE: 3405900 -11075 63.1782 138.946 63.1782 -11714 -359.587 149.717 -372.898 -13020.4 GPRESSURE: 3405900 722.976 73.785 39.2128 133.261 483.985 -324.437 88.4938 -287.221 -1024.24 PRESSAVG: 3405900 812.661 92.5649 93.6725 92.5649 403.655 -218.797 109.311 -230.471 -1262.02 GPRESSAVG: 3405900 830.595 92.8671 91.1129 86.848 395.246 -210.071 113.56 -234.791 -1266.43 ENERGY: 3405900 6410.6379 12203.6425 5050.5822 252.8592 -113707.9570 1293.5770 1.9080 0.0000 35216.5308 -53278.2194 308.5453 -88494.7502 -53100.2622 308.3273 -11936.4458 60.9074 456185.4598 -15.2354 -13.5288 SMD 3406000 -18.8628 -9.53456 -29.2741 0 -0 41.1404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3406000 -10764.1 -233.735 75.2167 -233.735 -11841.7 64.826 81.5943 61.5193 -13251.6 GPRESSURE: 3406000 1110.45 -62.3212 55.3963 -192.495 494.175 93.8108 258.216 -55.9654 -1132.64 PRESSAVG: 3406000 867.391 14.9964 9.95144 14.9964 375.426 -117.168 23.0196 -124.918 -1217.41 GPRESSAVG: 3406000 862.628 5.54899 11.7516 21.1297 384.344 -122.81 28.0544 -119.898 -1219.65 TIMING: 3406000 CPU: 79261.8, 0.0231748/step Wall: 79261.8, 0.0231748/step, 16.6987 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3406000 6291.9902 12286.9988 5002.2175 254.1020 -113599.7654 1299.1677 1.7075 0.0000 35252.0190 -53211.5627 308.8563 -88463.5817 -53022.8524 308.3696 -11952.4934 157.3296 456199.1333 8.4684 9.1058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3406000 WRITING COORDINATES TO DCD FILE AT STEP 3406000 WRITING COORDINATES TO RESTART FILE AT STEP 3406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3406000 FINISHED WRITING RESTART VELOCITIES SMD 3406100 -18.9665 -9.60891 -29.0198 0 -0 23.4001 PRESSURE: 3406100 -11722.4 -498.926 3.57474 -498.926 -12173.1 -353.849 3.25131 -352.813 -13917.9 GPRESSURE: 3406100 442.717 -205.606 123.078 -241.084 91.1143 -282.43 167.096 -251.734 -1682.53 PRESSAVG: 3406100 880.629 -22.0965 75.7964 -22.0965 401.232 -17.1827 71.6883 -20.4206 -1258.97 GPRESSAVG: 3406100 884.588 -17.3881 80.2964 -29.8726 393.525 -24.3861 78.0619 -21.824 -1245.9 ENERGY: 3406100 6423.8584 12328.4656 5009.9033 254.4187 -113601.2610 1312.3233 2.3611 0.0000 35062.7820 -53207.1486 307.1983 -88269.9307 -53024.4913 309.2230 -12604.4587 -382.8994 456879.1095 7.6297 10.7362 SMD 3406200 -19.3147 -9.24445 -29.0847 0 -0 27.8385 PRESSURE: 3406200 -11424.1 -337.618 -244.868 -337.618 -12420.3 51.9983 -247.67 50.607 -13297.1 GPRESSURE: 3406200 1032.14 -82.7857 -213.076 47.3338 -72.18 118.429 -196.715 -94.9321 -963.362 PRESSAVG: 3406200 857.6 -121.119 48.3145 -121.119 384.108 -129.871 46.235 -130.457 -1243.15 GPRESSAVG: 3406200 861.241 -112.787 39.115 -118.967 385.13 -120.323 46.8753 -128.448 -1248.34 ENERGY: 3406200 6408.5372 12236.2614 5011.9909 254.6271 -113720.8543 1405.3095 1.6102 0.0000 35155.3136 -53247.2044 308.0090 -88402.5180 -53064.7199 308.3583 -12380.5369 -1.1339 456492.9303 -0.4793 -0.6556 SMD 3406300 -19.4076 -9.39645 -29.0668 0 -0 26.5278 PRESSURE: 3406300 -11174.2 -183.605 65.7368 -183.605 -10992.7 72.6087 55.4463 80.1313 -13540.4 GPRESSURE: 3406300 1413.18 19.2453 189.39 -36.9532 1081.62 26.7597 27.0107 -127.875 -897.025 PRESSAVG: 3406300 890.475 -14.5559 65.3146 -14.5559 410.449 -26.5459 60.5047 -20.5156 -1235.45 GPRESSAVG: 3406300 888.544 -15.4653 66.0826 -19.9442 414.084 -31.7716 62.0748 -17.3786 -1241.34 ENERGY: 3406300 6361.0587 12259.6902 5030.8533 244.7797 -113850.9559 1610.9457 1.8969 0.0000 35122.7931 -53218.9384 307.7241 -88341.7315 -53037.3340 308.2942 -11902.4510 532.5937 456243.9286 21.8238 20.4292 SMD 3406400 -19.3375 -9.86435 -28.9415 0 -0 17.7545 PRESSURE: 3406400 -11486.8 -193.059 78.3223 -193.059 -12038.2 97.1857 82.8048 100.905 -13851.2 GPRESSURE: 3406400 1002.27 -138.892 50.3012 -22.8389 319.451 88.5184 37.3914 -96.1095 -1582.34 PRESSAVG: 3406400 762.38 -35.6464 -1.20853 -35.6464 428.298 42.6977 -6.66559 45.902 -1222.81 GPRESSAVG: 3406400 752.181 -36.2664 5.05657 -42.2257 430.273 36.8605 -13.7826 41.0605 -1221.71 ENERGY: 3406400 6363.4159 12167.4055 4987.0426 223.4414 -113419.4203 1214.4286 0.4134 0.0000 35203.0537 -53260.2192 308.4273 -88463.2729 -53070.0460 308.0013 -12458.7051 -86.8747 458077.3496 -10.7113 -13.0847 SMD 3406500 -19.355 -10.0072 -29.1349 0 -0 31.1199 PRESSURE: 3406500 -11519.4 9.58187 27.4102 9.58187 -11923.9 -110.465 23.2516 -126.413 -13635.5 GPRESSURE: 3406500 822.53 47.865 -155.439 47.1307 202.655 -64.2209 -117.504 -131.837 -1551.77 PRESSAVG: 3406500 827.797 24.4399 71.9281 24.4399 442.847 24.3402 73.6506 19.8458 -1229.02 GPRESSAVG: 3406500 818.725 25.442 70.464 37.9652 437.079 28.8131 72.1138 20.1986 -1226.09 ENERGY: 3406500 6366.5526 12270.0658 5036.0638 237.8158 -113469.7857 1304.8080 0.6615 0.0000 35038.3166 -53215.5016 306.9839 -88253.8181 -53028.0576 307.7723 -12359.5786 -175.5268 457396.8522 13.8749 9.9060 SMD 3406600 -19.5477 -10.0489 -29.0467 0 -0 24.9226 PRESSURE: 3406600 -11025.2 220.216 399.686 220.216 -11661 -106.363 398.468 -128.361 -13081.6 GPRESSURE: 3406600 1155.95 368.37 211.631 261.216 512.721 -115.007 279.394 -39.8182 -863.024 PRESSAVG: 3406600 751.252 25.0197 46.456 25.0197 405.424 1.3952 41.706 -22.5926 -1159.43 GPRESSAVG: 3406600 758.972 20.864 43.4073 19.4808 407.416 8.06284 52.8503 -24.2312 -1162.64 ENERGY: 3406600 6324.7188 12147.8366 5029.2280 236.4948 -113971.9654 1734.2317 1.0024 0.0000 35337.3898 -53161.0633 309.6042 -88498.4531 -52973.3674 308.5664 -11922.5882 268.5487 456093.0851 -0.9189 1.2489 SMD 3406700 -19.6379 -9.66956 -29.2096 0 -0 36.174 PRESSURE: 3406700 -11498.9 63.1428 424.82 63.1428 -11284.2 -424.699 423.29 -434.887 -12923.5 GPRESSURE: 3406700 565.726 87.5998 156.269 -36.2775 612.551 -166.241 391.678 -34.1573 -761.899 PRESSAVG: 3406700 800.858 -7.11341 117.395 -7.11341 400.897 76.9051 117.513 63.6612 -1228.79 GPRESSAVG: 3406700 804.624 -12.0004 129.974 -3.69168 392.488 70.2555 111.702 60.8364 -1221.77 ENERGY: 3406700 6318.4296 12321.3182 5022.3972 241.3176 -113342.6090 1183.5301 0.7148 0.0000 35090.5210 -53164.3806 307.4413 -88254.9016 -52981.4481 308.7634 -11902.1861 138.7928 457415.3535 -9.0122 -8.2176 SMD 3406800 -19.385 -9.48372 -29.2239 0 -0 37.0932 PRESSURE: 3406800 -11569 20.0822 149.986 20.0822 -11798.1 -251.797 146.415 -259.633 -13444.6 GPRESSURE: 3406800 550.7 28.5667 105.79 196.006 381.875 28.9164 104.755 5.44849 -1087.85 PRESSAVG: 3406800 739.758 9.41229 40.324 9.41229 418.963 -34.658 37.8444 -42.4571 -1211.53 GPRESSAVG: 3406800 741.761 24.3499 28.3766 5.62022 432.984 -33.9664 27.9256 -40.58 -1215.18 ENERGY: 3406800 6525.3414 12180.6093 5043.3664 235.1545 -113815.1300 1643.0082 0.9780 0.0000 35087.9461 -53098.7261 307.4188 -88186.6722 -52924.0350 308.2950 -12270.5751 -51.7586 456372.7789 -17.6015 -13.4788 SMD 3406900 -19.4701 -9.85856 -29.3785 0 -0 47.7691 PRESSURE: 3406900 -11637.8 -201.329 233.514 -201.329 -12112.6 -225.019 238.196 -232.895 -13571.6 GPRESSURE: 3406900 626.11 -297.248 131.007 -252.707 17.2272 -124.795 119.448 -6.24484 -1543.43 PRESSAVG: 3406900 670.462 47.8914 53.0798 47.8914 496.125 -16.0348 51.9146 -22.5276 -1120.97 GPRESSAVG: 3406900 674.42 40.0442 62.7296 59.0501 501.386 -18.7537 57.3499 -24.201 -1121.89 ENERGY: 3406900 6376.6775 12246.8610 5007.5307 244.8617 -113285.7904 1153.3475 1.6537 0.0000 35239.4935 -53015.3649 308.7465 -88254.8584 -52827.2283 310.1519 -12440.6872 -300.0325 456926.3746 15.2058 17.9724 SMD 3407000 -19.8596 -9.89598 -29.284 0 -0 41.1291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3407000 -11557.8 -44.707 172.347 -44.707 -11955.7 -174.961 180.626 -169.111 -13063.8 GPRESSURE: 3407000 822.894 -253.892 110.535 -173.19 444.785 -57.5864 347.53 -221.914 -969.502 PRESSAVG: 3407000 783.946 9.87695 44.5653 9.87695 432.081 -46.4781 50.2181 -47.5353 -1199.54 GPRESSAVG: 3407000 783.778 1.39668 41.4141 0.129881 429.98 -47.3741 56.331 -56.6043 -1201.21 TIMING: 3407000 CPU: 79285, 0.0232102/step Wall: 79285, 0.0232102/step, 16.7178 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3407000 6343.4989 12205.4193 4964.9574 259.0780 -113339.2107 1257.6358 1.8498 0.0000 35298.7668 -53008.0046 309.2658 -88306.7713 -52824.6539 310.0156 -12192.3959 99.3926 455160.7127 5.4966 4.1837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3407000 WRITING COORDINATES TO DCD FILE AT STEP 3407000 WRITING COORDINATES TO RESTART FILE AT STEP 3407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3407000 FINISHED WRITING RESTART VELOCITIES SMD 3407100 -19.2691 -9.5329 -29.1381 0 -0 30.9261 PRESSURE: 3407100 -11500.5 -3.14411 147.758 -3.14411 -12144.1 -5.28253 169.99 -2.53111 -13450.3 GPRESSURE: 3407100 906.828 8.64373 260.928 96.7344 366.669 197.433 346.807 -70.6248 -1229.63 PRESSAVG: 3407100 894.756 -55.78 15.6023 -55.78 400.318 -102.76 30.604 -99.3397 -1247.36 GPRESSAVG: 3407100 886.742 -43.0214 16.6683 -53.1135 395.567 -98.5365 29.3384 -90.6521 -1239.45 ENERGY: 3407100 6394.8033 12240.1769 4979.3489 245.7371 -113440.6285 1303.1847 2.9708 0.0000 35212.2557 -53062.1512 308.5079 -88274.4069 -52877.9960 309.1482 -12364.9539 14.6216 455243.8609 15.9054 14.2875 SMD 3407200 -19.0094 -9.41799 -28.9397 0 -0 17.0681 PRESSURE: 3407200 -11406.2 -456.9 -79.1184 -456.9 -11731 -13.2491 -85.4222 -26.4926 -13235.3 GPRESSURE: 3407200 1097 -43.8188 146.633 -90.9239 656.432 42.6611 55.1683 85.5018 -982.546 PRESSAVG: 3407200 776.363 -20.0858 64.3772 -20.0858 462.513 -21.3448 72.1647 -22.3426 -1181.37 GPRESSAVG: 3407200 780.6 -24.0014 62.6351 -20.4109 462.928 -8.94367 69.578 -24.4833 -1179.47 ENERGY: 3407200 6289.3010 12343.9293 5067.3482 244.2835 -113715.1052 1446.5497 2.4621 0.0000 35286.3089 -53034.9226 309.1567 -88321.2315 -52840.6611 309.4409 -12124.1452 256.9604 455227.5348 19.1687 21.3525 SMD 3407300 -19.5207 -9.62838 -29.2545 0 -0 38.8744 PRESSURE: 3407300 -11743.4 -317.27 -1.86433 -317.27 -12461.6 151.748 -18.2554 132.008 -14066.2 GPRESSURE: 3407300 390.202 -123.985 109.737 -185.966 57.1552 83.4774 186.746 136.796 -1609.69 PRESSAVG: 3407300 838.753 -98.6146 -58.0906 -98.6146 396.43 -86.1625 -69.5071 -103.439 -1168.51 GPRESSAVG: 3407300 839.535 -94.3975 -60.7046 -106.24 387.809 -106.74 -64.6034 -95.0326 -1173.59 ENERGY: 3407300 6403.8995 12203.0454 5046.9744 254.3072 -113522.0672 1150.0070 3.0481 0.0000 35436.6030 -53024.1826 310.4735 -88460.7855 -52831.2750 309.4648 -12757.0892 -387.4437 456553.0014 22.2239 17.9183 SMD 3407400 -19.2144 -9.95649 -29.2458 0 -0 38.2015 PRESSURE: 3407400 -11468.3 153.628 44.9449 153.628 -11248.3 132.236 41.5396 114.49 -13163.9 GPRESSURE: 3407400 779.607 188.835 237.508 248.791 941.525 247.192 277.124 20.1078 -939.998 PRESSAVG: 3407400 764.695 11.027 -54.334 11.027 495.089 67.6525 -63.6705 49.1565 -1221.28 GPRESSAVG: 3407400 764.017 10.5826 -55.5435 -0.452012 486.091 74.0195 -70.1644 39.4551 -1222.05 ENERGY: 3407400 6422.1454 12344.2639 5084.4208 239.0226 -113968.2871 1514.0443 1.9236 0.0000 35337.7880 -53024.6784 309.6077 -88362.4664 -52845.4411 310.7479 -11960.1521 260.3781 456137.1112 12.8351 9.3521 SMD 3407500 -19.2875 -9.79497 -28.9366 0 -0 16.6491 PRESSURE: 3407500 -11233.9 -147.229 -299.792 -147.229 -11595.1 234.473 -303.174 219.221 -13402.1 GPRESSURE: 3407500 761.75 -213.679 -269.49 29.9282 614.169 23.0235 -131.181 130.031 -1299.77 PRESSAVG: 3407500 693.665 -20.6442 -55.1493 -20.6442 431.155 0.448033 -54.4833 -13.8026 -1096.42 GPRESSAVG: 3407500 687.03 -17.2487 -50.9132 -14.148 441.26 -4.77645 -60.2041 -12.361 -1097.02 ENERGY: 3407500 6337.6662 12136.2972 5033.3613 237.8663 -113377.8831 1393.2877 1.0315 0.0000 35225.6895 -53012.6834 308.6256 -88238.3729 -52820.4213 309.2468 -12077.0114 25.3835 457445.8526 9.4676 10.4232 SMD 3407600 -19.442 -9.62647 -28.7512 0 -0 3.69924 PRESSURE: 3407600 -11170.9 176.973 -450.35 176.973 -11810.4 226.28 -444.917 203.5 -12774 GPRESSURE: 3407600 631.264 26.6086 -376.566 66.4324 199.512 203.994 -256.675 263.932 -929.531 PRESSAVG: 3407600 772.033 -0.52824 -60.6456 -0.52824 372.551 86.567 -61.4705 69.0221 -1115.03 GPRESSAVG: 3407600 783.156 -10.6933 -65.0395 0.203586 376.154 92.0919 -51.4556 75.5583 -1120.32 ENERGY: 3407600 6402.7871 12222.7161 5020.1019 235.0448 -113492.4843 1402.4830 1.3713 0.0000 35226.8416 -52981.1384 308.6357 -88207.9801 -52793.8436 308.6963 -11918.4483 -32.9186 456726.8851 9.8522 12.9970 SMD 3407700 -19.5388 -9.86286 -28.8044 0 -0 7.3249 PRESSURE: 3407700 -10868.1 235.598 -168.223 235.598 -11247.4 301.873 -159.712 277.428 -12464.6 GPRESSURE: 3407700 1408.42 261.912 -232.019 89.6873 1070.01 230.076 -286.883 259.758 -485.896 PRESSAVG: 3407700 663.244 -5.88233 -23.2962 -5.88233 448.518 76.3018 -15.4008 52.2093 -1164.92 GPRESSAVG: 3407700 669.661 -5.4116 -24.469 0.477303 445.997 79.2583 -13.9289 35.6257 -1153.4 ENERGY: 3407700 6454.3572 12146.9096 4957.6227 243.9912 -113773.8253 1644.9344 1.4369 0.0000 35289.8408 -53034.7324 309.1876 -88324.5733 -52848.7885 309.1223 -11526.7174 664.1779 455525.4913 -17.7182 -12.5815 SMD 3407800 -19.1318 -10.0191 -28.8067 0 -0 7.41157 PRESSURE: 3407800 -11476.9 48.9748 -261.548 48.9748 -11454.6 -172.271 -266.265 -197.214 -12850.1 GPRESSURE: 3407800 916.33 -56.7581 -162.621 -29.0384 789.863 -60.2189 -363.315 -207.806 -648.828 PRESSAVG: 3407800 728.585 -36.8548 6.66716 -36.8548 447.897 50.7083 13.07 26.2869 -1195.11 GPRESSAVG: 3407800 721.831 -42.8209 -0.947056 -33.4862 449.238 47.2261 -1.99396 32.3517 -1200.07 ENERGY: 3407800 6420.1713 12275.4316 4984.0664 205.4489 -113600.5933 1442.8863 1.8301 0.0000 35249.4108 -53021.3479 308.8334 -88270.7587 -52834.7912 308.8281 -11927.2054 352.4548 455270.2486 -6.2106 -9.6686 SMD 3407900 -19.3644 -10.0503 -29.327 0 -0 43.4966 PRESSURE: 3407900 -11525.9 -124.411 -216.431 -124.411 -11688.6 14.9178 -210.569 -2.06625 -13597.7 GPRESSURE: 3407900 708.707 -30.733 -144.104 -44.9242 692.272 113.744 -18.6522 -140.471 -1167.69 PRESSAVG: 3407900 683.049 24.5855 -114.879 24.5855 468.273 60.9076 -113.676 41.1509 -1091.85 GPRESSAVG: 3407900 684.022 26.238 -101.387 16.3536 467.448 67.154 -110.57 41.9481 -1096.48 ENERGY: 3407900 6490.1513 12290.9983 4948.9095 250.9971 -113126.0897 1223.7095 1.0551 0.0000 34991.6109 -52928.6580 306.5747 -87920.2689 -52752.3795 308.8606 -12270.7282 77.7626 456118.3959 19.8241 18.3293 SMD 3408000 -19.0513 -9.89803 -29.0525 0 -0 24.3506 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3408000 -11373.4 -199.529 70.3035 -199.529 -12017.5 436.768 79.038 424.728 -13663.9 GPRESSURE: 3408000 656.381 42.5178 29.4401 56.0324 260.353 284.621 32.4435 274.59 -1372.8 PRESSAVG: 3408000 740.716 -46.1987 105.544 -46.1987 468.815 40.738 113.489 26.7909 -1357.02 GPRESSAVG: 3408000 742.177 -40.642 102.002 -44.2777 462.93 33.217 120.321 23.8468 -1345.23 TIMING: 3408000 CPU: 79308.4, 0.0234247/step Wall: 79308.4, 0.0234247/step, 16.8658 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3408000 6498.5900 12186.5840 4981.9507 233.5963 -113253.8031 1171.8022 0.5952 0.0000 35232.7422 -52947.9425 308.6874 -88180.6847 -52764.5048 309.4765 -12351.5901 -152.0219 456247.6739 -49.1615 -46.7069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3408000 WRITING COORDINATES TO DCD FILE AT STEP 3408000 WRITING COORDINATES TO RESTART FILE AT STEP 3408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3408000 FINISHED WRITING RESTART VELOCITIES SMD 3408100 -18.8227 -9.97172 -28.5942 0 0 -7.55821 PRESSURE: 3408100 -12024.8 -215.656 44.8929 -215.656 -12080.7 205.861 46.5564 193.288 -13501 GPRESSURE: 3408100 227.371 -260.249 7.6677 -146.265 306.625 107.279 -71.3643 55.2724 -1317.65 PRESSAVG: 3408100 827.876 -85.1127 32.3483 -85.1127 318.975 71.6668 37.1604 59.3434 -1167.64 GPRESSAVG: 3408100 821.12 -82.2993 33.9966 -78.8421 326.234 72.4284 33.1983 69.0523 -1165.78 ENERGY: 3408100 6375.8190 12217.0796 5042.7875 234.7155 -113389.3042 1171.1651 1.2578 0.0000 35360.9517 -52985.5280 309.8107 -88346.4797 -52793.2032 309.5556 -12535.5333 -261.2164 455453.0250 -6.9290 -6.1433 SMD 3408200 -18.9305 -10.2251 -29.1424 0 -0 30.4569 PRESSURE: 3408200 -11271.9 -17.6106 -464.74 -17.6106 -11436.5 -243.888 -474.459 -256.52 -13510.9 GPRESSURE: 3408200 992.667 19.7333 -245.181 -95.984 882.463 -372.487 -209.478 -425.007 -1304.23 PRESSAVG: 3408200 641.68 52.5755 1.50504 52.5755 425.29 31.794 -0.750367 18.8319 -1194.04 GPRESSAVG: 3408200 640.528 52.8034 1.79425 45.8997 425.944 43.4929 2.58394 22.4579 -1202.95 ENERGY: 3408200 6463.8404 12187.0704 5039.1010 226.6266 -113688.0343 1393.0471 1.4973 0.0000 35503.2697 -52873.5818 311.0576 -88376.8515 -52685.2559 309.4630 -12073.0815 190.3005 454696.3401 -42.3581 -45.4933 LDB: ============= START OF LOAD BALANCING ============== 79357.5 LDB: ============== END OF LOAD BALANCING =============== 79357.5 SMD 3408300 -18.7743 -10.5783 -29.7244 0 -0 70.8295 PRESSURE: 3408300 -11279.7 -145.252 254.245 -145.252 -11379.2 -183.203 249.327 -192.656 -13085.2 GPRESSURE: 3408300 929.351 28.8715 130.547 115.58 721.985 -48.689 100.274 -74.9431 -1204.46 PRESSAVG: 3408300 657.293 35.2309 -17.0577 35.2309 532.405 14.9666 -20.1847 3.01215 -1208.97 GPRESSAVG: 3408300 655.655 34.2444 -15.9056 41.6267 526.366 11.602 -15.2662 0.0151703 -1207.21 ENERGY: 3408300 6409.7196 12390.5203 4978.8987 248.4342 -113599.3757 1310.4502 1.5866 0.0000 35354.7606 -52905.0054 309.7564 -88259.7661 -52716.1401 310.3389 -11914.6981 148.9577 455762.5442 -6.4252 -8.3967 LDB: ============= START OF LOAD BALANCING ============== 79359.8 LDB: TIME 79359.9 LOAD: AVG 1.54538 MAX 1.60412 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26215 LDB: TIME 79359.9 LOAD: AVG 1.54538 MAX 1.60412 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26215 LDB: ============== END OF LOAD BALANCING =============== 79359.9 SMD 3408400 -18.4181 -10.5149 -29.8982 0 -0 82.83 PRESSURE: 3408400 -11862.3 -251.267 382.116 -251.267 -12252.1 164.101 368.078 146.576 -13838.1 GPRESSURE: 3408400 552.125 -46.0369 165.485 86.3668 166.663 273.152 260.499 199.408 -1699.45 PRESSAVG: 3408400 700.154 11.46 74.1111 11.46 509.129 29.2322 62.5964 11.6952 -1276.2 GPRESSAVG: 3408400 705.15 3.19482 69.6605 12.0042 514.498 20.9988 63.9469 11.5274 -1278.92 ENERGY: 3408400 6426.9260 12170.8166 5004.5635 262.2152 -113496.0321 1364.3043 1.5332 0.0000 35278.2478 -52987.4255 309.0861 -88265.6733 -52799.2118 309.7917 -12650.8218 -326.8881 456755.8462 -22.3054 -19.7561 SMD 3408500 -17.9329 -9.90374 -29.2574 0 -0 38.242 PRESSURE: 3408500 -11440 -391.906 1.23804 -391.906 -11490.4 -173.844 -9.43936 -193.365 -13044.8 GPRESSURE: 3408500 450.463 -104.569 154.629 -240.084 733.834 177.818 135.959 -56.7359 -945.614 PRESSAVG: 3408500 649.293 -120.661 -5.34276 -120.661 559.818 20.332 -17.3415 0.787117 -1222.96 GPRESSAVG: 3408500 654.111 -105.789 -0.998483 -118.365 562.119 19.6528 -24.7457 1.16353 -1225.88 ENERGY: 3408500 6449.0651 12270.6101 4960.5743 258.7309 -113416.3582 1108.5298 1.6425 0.0000 35385.6615 -52981.5440 310.0272 -88367.2055 -52800.3430 309.4189 -11991.7077 79.5612 456603.7216 -4.6165 -3.2176 SMD 3408600 -18.091 -9.84944 -29.0443 0 -0 23.368 PRESSURE: 3408600 -11456.8 215.232 -187.053 215.232 -11774.6 91.699 -194.735 79.4169 -12931.7 GPRESSURE: 3408600 682.846 436.112 37.8565 183.879 920.421 296.775 171.749 179.084 -899.459 PRESSAVG: 3408600 590.661 -79.5613 19.3445 -79.5613 616.53 16.9065 5.02248 2.22915 -1256.82 GPRESSAVG: 3408600 585.291 -92.5836 15.079 -82.069 611.446 19.4474 6.54767 9.32195 -1252.16 ENERGY: 3408600 6485.7950 12285.5174 4993.4318 262.1894 -113353.7799 1229.2644 1.0747 0.0000 35150.1451 -52946.3619 307.9637 -88096.5070 -52772.2109 309.7245 -12054.3772 234.6024 456282.7302 -16.5442 -18.4755 SMD 3408700 -18.8912 -9.96575 -29.1389 0 -0 29.869 PRESSURE: 3408700 -12328.9 -243.339 -50.8703 -243.339 -11758 369.383 -71.8369 352.809 -13407.9 GPRESSURE: 3408700 345.126 -9.9438 214.315 -250.711 599.826 180.881 41.5339 115.438 -1128.03 PRESSAVG: 3408700 605.328 -0.791244 87.4269 -0.791244 537.075 31.4133 73.1149 14.7587 -1157.7 GPRESSAVG: 3408700 616.282 1.92125 88.5333 -12.1572 529.973 31.0738 73.9888 10.435 -1156.85 ENERGY: 3408700 6519.8826 12242.9222 4988.4194 264.3099 -113494.5397 1263.8796 1.9700 0.0000 35345.4372 -52867.7188 309.6747 -88213.1560 -52684.3847 309.6727 -12498.2510 -61.0245 455951.6933 -5.0986 -3.5315 SMD 3408800 -19.519 -9.91803 -29.3604 0 -0 45.1925 PRESSURE: 3408800 -11604.9 -124.644 -106.385 -124.644 -11939.1 558.97 -126.302 544.531 -12897.3 GPRESSURE: 3408800 582.814 172.621 15.5846 65.9304 519.753 238.854 -88.4775 132.581 -1003.48 PRESSAVG: 3408800 517.547 -47.9259 63.9857 -47.9259 558.732 198.949 45.3215 183.053 -1124.71 GPRESSAVG: 3408800 509.047 -45.7189 76.937 -35.9413 561.963 192.43 32.6048 173.444 -1125.28 ENERGY: 3408800 6368.0647 12275.2045 5021.1743 245.6160 -113371.1500 1170.5121 1.4025 0.0000 35445.4488 -52843.7272 310.5510 -88289.1760 -52656.3804 309.5356 -12147.1196 33.0287 455238.2672 -16.1430 -18.0886 SMD 3408900 -18.9536 -10.145 -29.4914 0 -0 54.2195 PRESSURE: 3408900 -11982.6 -548.702 56.2362 -548.702 -11637.7 167.169 29.7318 157.582 -13137.1 GPRESSURE: 3408900 618.717 -247.181 23.0898 -373.176 416.154 73.619 110.955 65.0237 -1294.2 PRESSAVG: 3408900 670.304 -26.9257 120.82 -26.9257 371.419 152.152 101.156 139.946 -1073.49 GPRESSAVG: 3408900 664.974 -23.9608 109.549 -20.293 377.409 149.836 115.691 139.639 -1082.72 ENERGY: 3408900 6452.6116 12209.6116 5003.9192 261.9040 -113336.9304 1162.6496 1.2407 0.0000 35457.6325 -52787.3612 310.6577 -88244.9938 -52600.8861 309.9853 -12252.4592 -86.4426 455929.9773 -10.5877 -13.4459 SMD 3409000 -18.4872 -9.86979 -29.3293 0 -0 42.8905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3409000 -11842.2 -201.988 -262.334 -201.988 -11647.7 256.386 -282.153 245.21 -13096.2 GPRESSURE: 3409000 538.491 -234.019 -242.518 -177.503 362.04 292.331 -333.254 394.58 -1062.83 PRESSAVG: 3409000 618.859 -12.077 -30.7711 -12.077 354.965 58.7084 -48.3467 48.8019 -982.464 GPRESSAVG: 3409000 629.557 -11.0885 -24.1444 -30.2428 355.371 83.8734 -47.8961 47.5105 -977.968 TIMING: 3409000 CPU: 79331.8, 0.0233798/step Wall: 79331.8, 0.0233798/step, 16.827 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3409000 6455.4054 12259.8940 5012.4880 250.4213 -113221.3735 1098.3964 1.4884 0.0000 35408.7261 -52734.5539 310.2292 -88143.2800 -52550.5718 310.5162 -12195.3562 -54.1011 456440.8546 -2.8800 2.3198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3409000 WRITING COORDINATES TO DCD FILE AT STEP 3409000 WRITING COORDINATES TO RESTART FILE AT STEP 3409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3409000 FINISHED WRITING RESTART VELOCITIES SMD 3409100 -18.6354 -9.38285 -28.8397 0 -0 8.80157 PRESSURE: 3409100 -11565.4 -191.782 57.1175 -191.782 -11845.7 78.3612 44.516 75.6433 -13293.6 GPRESSURE: 3409100 761.87 -92.623 67.0929 16.862 380.245 105.665 105.113 74.285 -1101.58 PRESSAVG: 3409100 620.477 8.09724 50.2204 8.09724 382.358 89.6055 28.5003 79.8505 -1081.32 GPRESSAVG: 3409100 614.017 0.877399 51.4079 15.69 383.768 74.3198 29.4569 85.1797 -1080.93 ENERGY: 3409100 6471.7126 12276.7710 4944.5937 252.2890 -113534.7334 1258.7446 0.5776 0.0000 35578.6172 -52751.4277 311.7177 -88330.0450 -52558.6094 309.8501 -12234.9090 13.5117 456829.1590 -26.1599 -27.7165 SMD 3409200 -18.7761 -9.47393 -29.3675 0 -0 45.4046 PRESSURE: 3409200 -11579.2 -5.33798 -10.1549 -5.33798 -11957.4 -214.015 -14.2686 -214.242 -13652.5 GPRESSURE: 3409200 581.154 92.6144 22.809 142.721 140.352 -296.415 117.697 -182.825 -1589.23 PRESSAVG: 3409200 638.937 32.0575 -88.9078 32.0575 509.611 82.061 -94.6635 82.496 -1166.82 GPRESSAVG: 3409200 631.356 43.2851 -89.0905 29.3025 497.294 85.2281 -95.433 83.1069 -1162.24 ENERGY: 3409200 6430.9153 12410.3313 5010.1561 253.9672 -112977.1960 944.9835 0.6344 0.0000 35151.8722 -52774.3359 307.9788 -87926.2082 -52586.1235 310.5895 -12396.3777 -289.2406 457703.5540 -6.0904 -11.1952 SMD 3409300 -18.958 -9.88043 -29.4978 0 -0 54.3853 PRESSURE: 3409300 -11063.6 -103.531 444.599 -103.531 -11493.4 -30.6826 409.915 -37.8318 -13374.8 GPRESSURE: 3409300 934.822 -127.245 532.065 -43.6794 659.371 205.936 401.64 -212.43 -1125.88 PRESSAVG: 3409300 782.292 90.6912 5.71473 90.6912 348.055 39.1843 -12.9287 36.937 -1163.62 GPRESSAVG: 3409300 789.86 81.4022 -3.8505 93.1836 360.853 30.9583 -7.00297 41.608 -1168.64 ENERGY: 3409300 6471.5635 12289.0249 4985.3841 255.6590 -113477.0744 1274.8067 2.3484 0.0000 35374.4501 -52823.8377 309.9289 -88198.2878 -52641.2077 310.1526 -11977.2898 156.1041 455775.0398 -11.0898 -5.9773 SMD 3409400 -19.5834 -9.66726 -29.3713 0 -0 45.5286 PRESSURE: 3409400 -11017.2 193.207 282.884 193.207 -11653.1 328.408 259.957 325.22 -13921.2 GPRESSURE: 3409400 862.771 -13.8952 131.955 218.553 591.683 138.965 48.3442 203.497 -1658.02 PRESSAVG: 3409400 732.702 -71.1641 61.6652 -71.1641 418.908 93.8145 34.1195 90.9657 -1107.35 GPRESSAVG: 3409400 734.135 -76.4664 68.4677 -72.0267 418.382 96.7304 20.3633 93.3804 -1106.62 ENERGY: 3409400 6357.2494 12385.3808 4995.1214 257.8494 -113343.8527 1226.2205 1.7923 0.0000 35249.3411 -52870.8978 308.8328 -88120.2389 -52680.0851 310.0112 -12197.1315 -67.8542 456456.0510 14.7540 15.2989 SMD 3409500 -19.8576 -9.73027 -29.1637 0 -0 31.0378 PRESSURE: 3409500 -11223.9 41.1507 60.1772 41.1507 -11652.3 164.261 49.7512 164.33 -13652.3 GPRESSURE: 3409500 1023.11 -108.274 -98.3646 20.3696 726.461 -87.8925 -53.439 0.76692 -1193.36 PRESSAVG: 3409500 711.842 60.735 2.45918 60.735 428.831 63.4762 -10.8415 60.506 -1149.25 GPRESSAVG: 3409500 707.064 67.898 -1.84001 62.137 423.861 58.4206 -3.39868 63.4548 -1146.17 ENERGY: 3409500 6398.3160 12413.2645 4993.8644 255.8101 -113697.9403 1419.1572 0.6793 0.0000 35347.7944 -52869.0544 309.6954 -88216.8488 -52679.8051 310.0471 -12176.1680 185.4063 456557.7519 -2.8603 -5.0807 SMD 3409600 -19.2858 -9.66751 -29.1014 0 -0 26.6401 PRESSURE: 3409600 -11792 -64.313 649.599 -64.313 -11798.7 138.991 651.396 134.544 -13109.3 GPRESSURE: 3409600 635.802 -161.199 293.212 -165.13 265.166 19.0872 313.073 67.3008 -1017.08 PRESSAVG: 3409600 696.217 13.465 154.532 13.465 473.81 58.5978 155.315 58.082 -1217.05 GPRESSAVG: 3409600 695.018 15.3832 150.859 6.29792 476.914 65.9518 153.989 53.262 -1221.05 ENERGY: 3409600 6342.9039 12354.4410 5041.7194 254.4022 -113694.5779 1359.0527 0.9611 0.0000 35376.0065 -52965.0912 309.9426 -88341.0976 -52775.7677 310.2950 -12233.3301 -38.7028 456156.4044 -15.6744 -16.3710 SMD 3409700 -18.8129 -9.20073 -28.681 0 0 -2.63815 PRESSURE: 3409700 -11468.5 79.0381 -50.0616 79.0381 -11623.7 239.312 -33.426 233.695 -13046.7 GPRESSURE: 3409700 481.035 127.898 -3.01567 133.53 277.827 222.447 -54.502 390.515 -907.765 PRESSAVG: 3409700 614.408 9.17769 0.713898 9.17769 460.197 149.345 9.05637 143.569 -1036.49 GPRESSAVG: 3409700 614.603 18.9136 8.42764 14.5923 459.159 140.278 6.13805 143.854 -1032.76 ENERGY: 3409700 6377.1589 12480.9759 5041.3480 252.4549 -113520.8067 1203.6606 0.9946 0.0000 35229.3224 -52934.8914 308.6574 -88164.2138 -52748.4942 309.3549 -12046.2940 -49.6343 455852.6707 12.7034 13.6675 SMD 3409800 -18.9376 -9.66788 -28.7171 0 0 -0.201454 PRESSURE: 3409800 -11009.9 210.223 -239.364 210.223 -12532.7 -46.4079 -232.074 -53.9626 -13468.8 GPRESSURE: 3409800 1021.02 205.272 -28.7093 161.609 -114.099 73.8739 -75.0603 -33.9295 -1122.26 PRESSAVG: 3409800 786.694 50.13 11.2134 50.13 464.282 47.4366 23.3789 39.9251 -1231.39 GPRESSAVG: 3409800 796.169 40.9362 8.43874 55.3156 472.872 64.0156 24.6362 33.68 -1233.66 ENERGY: 3409800 6380.9143 12311.3943 5016.0573 242.8186 -113649.1947 1336.3506 1.1301 0.0000 35441.6848 -52918.8447 310.5180 -88360.5295 -52728.2639 309.8959 -12337.1372 -71.7775 455437.9032 6.5282 11.7923 SMD 3409900 -19.2034 -9.61222 -29.2754 0 -0 38.5167 PRESSURE: 3409900 -11729.6 201.764 -399.933 201.764 -12117.5 183.816 -407.515 173.133 -12969.4 GPRESSURE: 3409900 735.209 -117.632 -373.555 126.581 242.717 251.195 -197.357 27.9817 -942.994 PRESSAVG: 3409900 787.603 -2.23493 -95.4253 -2.23493 414.679 86.0541 -93.3552 80.7915 -1219.35 GPRESSAVG: 3409900 793.478 2.576 -105.536 -16.5695 408.521 82.4835 -85.3719 80.8367 -1217.54 ENERGY: 3409900 6412.4571 12200.1260 5008.8548 250.9595 -113544.6805 1267.3494 0.5603 0.0000 35587.6302 -52816.7432 311.7967 -88404.3734 -52628.9540 310.7866 -12272.1375 11.6439 455296.5326 -5.6906 -5.1802 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3410000 -19.1673 -9.64811 -29.3121 0 -0 40.9981 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3410000 -11822.2 425.251 -371.712 425.251 -11840.1 273.136 -379.622 269.232 -13506.1 GPRESSURE: 3410000 688.265 181.691 -440.615 235.783 433.717 203.439 -398.331 90.3447 -1443.71 PRESSAVG: 3410000 713.479 62.7078 -108.119 62.7078 464.555 86.1087 -114.809 76.4722 -1249.31 GPRESSAVG: 3410000 705.043 48.8973 -97.6009 66.5319 462.118 85.5962 -115.182 76.2931 -1246.79 TIMING: 3410000 CPU: 79355, 0.0232405/step Wall: 79355, 0.0232405/step, 16.7202 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410000 6419.7638 12386.8864 4994.4186 246.0921 -113483.7749 1299.4667 0.9573 0.0000 35385.5261 -52750.6640 310.0260 -88136.1901 -52569.0189 310.6622 -12389.4757 -107.2415 456115.5664 -23.7573 -26.5420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3410000 WRITING COORDINATES TO DCD FILE AT STEP 3410000 WRITING COORDINATES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART VELOCITIES SMD 3410100 -19.1641 -10.0009 -29.1971 0 -0 32.9373 PRESSURE: 3410100 -11899.4 51.1566 -212.16 51.1566 -12161.6 321.549 -218.119 314.036 -13365.4 GPRESSURE: 3410100 612.505 -29.8419 -57.7128 -77.1054 271.19 217.853 -124.258 110.705 -1266.5 PRESSAVG: 3410100 598.648 104.313 -70.1554 104.313 559.699 174.858 -72.7841 168.508 -1135.42 GPRESSAVG: 3410100 596.661 112.58 -71.2303 111.067 559.693 176.48 -80.1192 171.158 -1138.48 ENERGY: 3410100 6449.8636 12256.0290 5000.8779 261.5643 -113269.6750 998.2815 2.0473 0.0000 35542.4748 -52758.5368 311.4011 -88301.0115 -52571.4583 310.6687 -12475.4641 -127.6030 455564.3414 7.6421 5.9579 SMD 3410200 -19.6032 -9.54995 -29.3861 0 -0 45.9999 PRESSURE: 3410200 -12084.8 -11.5064 213.881 -11.5064 -11755.4 -234.894 208.552 -241.857 -13168.6 GPRESSURE: 3410200 331.636 -77.9973 204.67 -171.715 518.911 -61.899 21.2587 -228.205 -982.627 PRESSAVG: 3410200 693.478 93.2051 -11.7242 93.2051 519.991 104.66 -17.1685 97.4814 -1128.23 GPRESSAVG: 3410200 692.017 87.5263 -5.30053 97.3063 520.227 94.9343 -16.3307 91.6491 -1125.21 ENERGY: 3410200 6326.2444 12449.3123 4990.9061 259.9817 -113504.5595 1264.7150 0.7599 0.0000 35513.0054 -52699.6346 311.1429 -88212.6400 -52510.8961 311.0168 -12336.2931 -44.0267 454834.5155 28.4127 29.0117 SMD 3410300 -19.5719 -9.20751 -29.1742 0 -0 31.2075 PRESSURE: 3410300 -11589.9 248.266 1.07019 248.266 -11790.7 405.156 -6.31633 399.923 -13314 GPRESSURE: 3410300 699.89 122.836 -53.8751 245.008 358.618 325.73 -110.078 192.138 -1008.24 PRESSAVG: 3410300 699.032 31.1418 -52.1413 31.1418 412.974 62.3294 -59.74 55.2117 -1109.21 GPRESSAVG: 3410300 697.314 34.7914 -55.9258 25.4253 399.808 70.7487 -56.6899 59.6337 -1107.33 ENERGY: 3410300 6366.6278 12324.2411 5040.7137 232.3619 -112996.2474 946.8491 1.0091 0.0000 35298.5188 -52785.9259 309.2637 -88084.4446 -52598.6125 309.8362 -12231.5431 16.7566 456076.2718 0.9318 -3.4039 SMD 3410400 -19.3248 -9.40063 -29.2812 0 -0 38.5722 PRESSURE: 3410400 -11948.6 163.242 -112.216 163.242 -12137.6 461.754 -119.344 458.078 -13741 GPRESSURE: 3410400 432.351 1.53058 -254.878 190.066 112.926 253.338 -70.0245 281.091 -1258.48 PRESSAVG: 3410400 733.546 134.731 -0.0856922 134.731 319.103 84.284 -5.24318 81.7239 -1094.31 GPRESSAVG: 3410400 740.312 135.124 -2.08488 129.435 333.045 80.23 -8.01474 79.1593 -1102.47 ENERGY: 3410400 6450.4404 12335.6495 5044.8864 258.4581 -113210.5464 1098.3953 0.9271 0.0000 35242.1154 -52779.6742 308.7695 -88021.7896 -52596.8748 310.2479 -12609.0770 -237.7336 455950.7520 -13.8881 -9.7058 SMD 3410500 -19.507 -9.62643 -29.2947 0 -0 39.4435 PRESSURE: 3410500 -11146.7 2.14859 -383.944 2.14859 -11583.5 199.579 -402.861 198.593 -13146 GPRESSURE: 3410500 966.584 9.78759 -86.2695 -26.4157 638.775 210.824 -211.071 260.825 -839.991 PRESSAVG: 3410500 692.851 14.8468 -109.212 14.8468 369.295 120.032 -123.229 119.768 -1104 GPRESSAVG: 3410500 693.446 10.3253 -108.91 18.243 371.852 120.021 -115.575 123.248 -1107.03 ENERGY: 3410500 6400.7463 12351.1202 5046.6028 274.3152 -113471.7901 1180.3514 1.4779 0.0000 35366.7436 -52850.4330 309.8614 -88217.1765 -52662.4614 310.2589 -11958.7565 255.1228 455755.5892 -13.9519 -13.9093 SMD 3410600 -19.5392 -9.49066 -29.3734 0 -0 44.84 PRESSURE: 3410600 -10903.1 -83.7659 -412.758 -83.7659 -11566.8 -72.8116 -423.315 -69.0235 -12900.4 GPRESSURE: 3410600 1204.21 -44.5526 -146.733 -127.524 567.96 -136.733 -330.551 -69.5364 -722.498 PRESSAVG: 3410600 950.821 93.4117 -172.715 93.4117 314.907 121.242 -188.305 119.586 -1149.46 GPRESSAVG: 3410600 939.223 94.4737 -170.791 94.36 310.92 127.571 -195.997 116.69 -1145.21 ENERGY: 3410600 6515.4960 12320.9072 5047.4504 244.9180 -113466.9429 1346.6674 0.8682 0.0000 35168.5245 -52822.1113 308.1247 -87990.6357 -52644.8277 310.0580 -11790.1061 349.8919 455818.3925 38.7565 34.9771 SMD 3410700 -19.506 -9.59908 -29.5027 0 -0 53.7557 PRESSURE: 3410700 -11592.7 32.1025 -106.781 32.1025 -12694.8 351.834 -100.081 353.216 -13830 GPRESSURE: 3410700 538.933 -69.6446 -47.2849 28.5987 -126.297 218.151 -33.2477 398.696 -1642.9 PRESSAVG: 3410700 873.036 41.0638 -172.979 41.0638 332.537 97.1439 -175.272 97.8221 -1224.72 GPRESSAVG: 3410700 878.793 46.4191 -184.703 52.4825 337.121 97.1669 -180.348 97.738 -1225.47 ENERGY: 3410700 6563.6225 12291.0017 5012.3860 251.3531 -113488.7958 1259.7060 0.7240 0.0000 35291.4048 -52818.5978 309.2013 -88110.0026 -52632.8928 309.4570 -12705.8651 -410.0883 456240.0219 -6.3823 -3.1842 SMD 3410800 -19.7767 -9.15913 -29.1791 0 -0 31.2 PRESSURE: 3410800 -10984 159.919 -308.783 159.919 -11448.1 323.227 -295.745 325.589 -12834.9 GPRESSURE: 3410800 1155.61 233.856 -305.524 243.416 637.479 246.248 -315.798 270.555 -950.57 PRESSAVG: 3410800 822.435 66.4314 -66.7233 66.4314 291.207 182.826 -55.8642 185.112 -1163.73 GPRESSAVG: 3410800 819.932 60.3963 -63.2025 64.9026 282.805 186.587 -61.0326 189.583 -1164.8 ENERGY: 3410800 6401.5818 12351.0017 5048.7071 262.7162 -113398.6966 1268.9719 1.6740 0.0000 35120.7112 -52943.3327 307.7058 -88064.0439 -52763.5843 309.4031 -11755.6521 280.8384 456227.1752 -16.6975 -20.6878 SMD 3410900 -19.5132 -8.91151 -29.064 0 -0 23.134 PRESSURE: 3410900 -11776.9 -19.6609 -58.6982 -19.6609 -12296.5 468.09 -50.4233 463.021 -13626.7 GPRESSURE: 3410900 392.561 65.4254 -162.762 -14.4098 -62.7405 340.046 -221.312 270.296 -1599.74 PRESSAVG: 3410900 879.993 -49.7199 -61.6812 -49.7199 382.098 143.785 -54.2905 142.451 -1128.27 GPRESSAVG: 3410900 870.113 -46.3231 -64.3346 -42.6243 389.739 134.194 -52.2285 138.011 -1130.7 ENERGY: 3410900 6519.7323 12306.7999 5024.8903 222.2708 -113511.2388 1224.3159 2.8750 0.0000 35235.1597 -52975.1949 308.7086 -88210.3546 -52783.5021 309.7859 -12566.7149 -423.3048 455270.7630 44.6058 43.0519 SMD 3411000 -19.5265 -9.35474 -29.213 0 -0 33.4174 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3411000 -11118.6 -208.924 -336.385 -208.924 -11083 238.973 -330.834 223.68 -12748.5 GPRESSURE: 3411000 1023.97 -122.947 -89.4537 -173.165 1059.72 39.6014 -163.982 40.8732 -563.359 PRESSAVG: 3411000 875.607 -46.83 -55.6717 -46.83 280.309 188.387 -48.0612 174.104 -1199.78 GPRESSAVG: 3411000 882.992 -57.3878 -56.4235 -58.4837 281.249 194.946 -33.7019 171.827 -1194.35 TIMING: 3411000 CPU: 79378.3, 0.023299/step Wall: 79378.3, 0.023299/step, 16.7559 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3411000 6420.4056 12281.0508 5007.7869 228.8558 -113723.1521 1403.2280 3.5224 0.0000 35354.1206 -53024.1818 309.7508 -88378.3025 -52835.6437 309.4035 -11650.0471 506.7777 455143.5022 -14.6200 -10.0373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3411000 WRITING COORDINATES TO DCD FILE AT STEP 3411000 WRITING COORDINATES TO RESTART FILE AT STEP 3411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3411000 FINISHED WRITING RESTART VELOCITIES SMD 3411100 -19.4998 -9.70162 -29.4734 0 -0 51.439 PRESSURE: 3411100 -10710.2 -44.452 -176.111 -44.452 -11884.1 683.457 -159.917 667.88 -13095 GPRESSURE: 3411100 1076.64 -84.0554 -20.3781 -68.3703 390.408 468.666 50.9275 495.264 -921.562 PRESSAVG: 3411100 833.038 -107.519 -7.07802 -107.519 338.192 70.3802 3.65432 56.0326 -1171.57 GPRESSAVG: 3411100 835.022 -102.452 3.37158 -113.191 339.825 69.4406 -11.4634 63.5965 -1173.93 ENERGY: 3411100 6480.2419 12391.1681 5018.8264 245.2328 -113479.9030 1327.3441 3.6806 0.0000 35000.6674 -53012.7416 306.6541 -88013.4090 -52829.2816 309.4255 -11896.4246 181.8293 455104.4976 -0.1121 0.3069 SMD 3411200 -19.3727 -9.76085 -29.5327 0 -0 55.4936 PRESSURE: 3411200 -11168.9 -94.6291 -153.517 -94.6291 -12453.4 585.633 -148.624 584.175 -14203.6 GPRESSURE: 3411200 639.426 -188.693 123.725 -81.8113 241.324 396.024 -14.1442 269.798 -1719.43 PRESSAVG: 3411200 957.668 -75.7312 50.8204 -75.7312 348.83 166.737 60.8997 157.664 -1270.72 GPRESSAVG: 3411200 958.043 -58.681 48.2604 -75.429 343.848 169.236 59.7156 157.217 -1265.5 ENERGY: 3411200 6504.4670 12339.6564 5042.3242 240.2750 -113318.4416 1040.4587 2.5587 0.0000 35237.7078 -52910.9939 308.7309 -88148.7016 -52722.1108 308.8464 -12608.6363 -279.5609 454743.2444 11.9254 12.1300 SMD 3411300 -19.5046 -9.28612 -28.9137 0 -0 12.4149 PRESSURE: 3411300 -11218.6 -32.7562 290.217 -32.7562 -11366.3 241.678 277.382 251.677 -12975.5 GPRESSURE: 3411300 1065.92 -17.2359 341.869 27.6095 821.202 46.3317 295.287 121.336 -808.023 PRESSAVG: 3411300 884.373 -17.3986 -25.4565 -17.3986 399.021 92.8703 -30.0826 98.1221 -1299.05 GPRESSAVG: 3411300 891.445 -30.9996 -26.3409 -10.3442 401.437 91.4821 -30.1841 104.129 -1295.9 ENERGY: 3411300 6386.5109 12315.4997 5035.2595 235.8458 -113533.5251 1363.0697 1.7152 0.0000 35335.2628 -52860.3615 309.5856 -88195.6242 -52677.0088 308.8632 -11853.4386 359.6990 454906.9084 -5.2172 -1.0073 SMD 3411400 -19.2561 -9.56289 -28.9787 0 -0 16.8604 PRESSURE: 3411400 -11794.5 -49.168 -183.449 -49.168 -11291 239.385 -200.979 242.136 -13298.9 GPRESSURE: 3411400 811.69 -93.402 -88.0992 -37.5543 1015.34 190.408 -50.36 191.597 -1037.16 PRESSAVG: 3411400 808.06 7.25548 46.985 7.25548 373.268 104.621 34.337 113.972 -1176.89 GPRESSAVG: 3411400 809.872 5.77837 32.4654 14.0953 363.714 106.203 42.0893 102.463 -1179.6 ENERGY: 3411400 6477.9455 12380.1187 5005.7927 234.4168 -113533.0428 1306.3134 0.4930 0.0000 35238.9080 -52889.0547 308.7414 -88127.9627 -52702.5592 309.9746 -12128.1492 263.2894 455273.2827 1.4782 -2.0057 SMD 3411500 -19.0357 -9.51594 -29.2366 0 -0 34.7136 PRESSURE: 3411500 -11717 -77.1053 2.80552 -77.1053 -11805.8 97.4211 -8.29528 97.0834 -13620.1 GPRESSURE: 3411500 560.251 47.2786 -136.764 15.0383 589.983 126.423 41.0245 85.6593 -1237.28 PRESSAVG: 3411500 690.411 17.5866 7.46864 17.5866 513.587 109.175 -5.06251 111.235 -1308.02 GPRESSAVG: 3411500 685.265 37.2581 22.6156 12.4312 511.654 106.479 -9.05224 115.297 -1315.77 ENERGY: 3411500 6436.9878 12399.8903 5017.3446 243.1619 -113471.9702 1322.3535 0.2972 0.0000 35041.9465 -53009.9883 307.0157 -88051.9348 -52827.2362 308.9317 -12380.9626 -29.0154 455221.9825 -34.6727 -39.6166 SMD 3411600 -19.3358 -9.60122 -29.1619 0 -0 29.4501 PRESSURE: 3411600 -11205.4 113.104 -63.5087 113.104 -11356.5 343.008 -58.9616 346.317 -13184.7 GPRESSURE: 3411600 1020.63 100.989 -35.9962 142.266 799.373 393.091 66.018 400.441 -722.73 PRESSAVG: 3411600 570.497 11.8433 3.01658 11.8433 577.666 156.281 3.10382 153.495 -1160.89 GPRESSAVG: 3411600 572.852 -5.31186 1.20773 10.023 576.813 160.844 7.39821 156.348 -1157.46 ENERGY: 3411600 6416.4535 12347.3444 5007.4924 247.0917 -113668.7122 1301.6613 0.6765 0.0000 35340.2796 -53007.7127 309.6296 -88347.9923 -52815.4990 309.2757 -11915.5399 365.7583 454849.8916 -4.2408 -2.5991 SMD 3411700 -19.3734 -9.43402 -29.2224 0 -0 33.5893 PRESSURE: 3411700 -11944.9 42.2388 34.9575 42.2388 -11836.5 5.32677 40.4085 3.14604 -13703.6 GPRESSURE: 3411700 598.072 139.678 161.418 91.5121 176.78 48.3936 209.813 84.47 -1464.77 PRESSAVG: 3411700 718.911 21.7647 57.4724 21.7647 481.657 131.512 62.1001 130.809 -1233.65 GPRESSAVG: 3411700 717.531 26.9783 64.226 4.91483 476.987 128.569 52.1342 129.628 -1230.78 ENERGY: 3411700 6458.5320 12274.2635 4985.0136 249.2116 -113610.0041 1338.3140 0.5492 0.0000 35371.0415 -52933.0786 309.8991 -88304.1201 -52748.3067 309.6847 -12495.0244 -229.9715 455410.2833 -11.0283 -12.0867 SMD 3411800 -18.9238 -9.68912 -29.2306 0 -0 34.0839 PRESSURE: 3411800 -11295.5 222.999 -279.286 222.999 -11817.8 309.727 -284.475 309.109 -13441.5 GPRESSURE: 3411800 931.11 268.786 -173.645 187.769 302.473 254.791 -151.264 334.898 -1335.65 PRESSAVG: 3411800 791.853 36.099 50.2526 36.099 464.68 222.586 51.8541 220.154 -1109.44 GPRESSAVG: 3411800 791.663 40.4083 34.4714 37.831 468.554 221.308 63.3026 214.689 -1115.11 ENERGY: 3411800 6494.8361 12342.3222 5063.1640 241.5758 -113349.0404 1132.2665 0.4201 0.0000 35156.3329 -52918.1227 308.0179 -88074.4556 -52736.9242 309.8711 -12184.9417 -34.0219 455591.9437 49.0305 48.3683 SMD 3411900 -19.1079 -9.61677 -29.1291 0 -0 26.9656 PRESSURE: 3411900 -11463.3 -257.646 155.126 -257.646 -11292.5 195.043 164.808 204.521 -13508 GPRESSURE: 3411900 775.984 -223.691 83.8275 -11.4983 589.963 284.015 70.1349 254.792 -1413.8 PRESSAVG: 3411900 728.056 112.479 15.5097 112.479 464.14 294.58 22.1386 296.361 -1212.31 GPRESSAVG: 3411900 725.54 111.67 21.5616 121.726 460.914 297.934 21.3988 300.799 -1198.45 ENERGY: 3411900 6423.4800 12302.5945 5072.0509 225.6831 -113431.7428 1249.5566 0.3320 0.0000 35296.5414 -52861.5045 309.2463 -88158.0458 -52671.8810 309.2841 -12087.9584 -15.9518 455259.8693 -6.7059 -3.9983 SMD 3412000 -18.8003 -9.30645 -28.8636 0 -0 8.45015 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3412000 -11879.3 85.6819 215.701 85.6819 -12380.6 270.231 237.757 266.447 -13699 GPRESSURE: 3412000 306.244 117.642 -11.792 166.409 -187.466 276.917 51.3023 331.111 -1701.79 PRESSAVG: 3412000 718.218 79.4324 100.435 79.4324 507.986 160.364 115.919 162.123 -1215 GPRESSAVG: 3412000 715.455 76.4972 95.3416 75.8301 518.856 154.485 114.912 158.476 -1222.19 TIMING: 3412000 CPU: 79401.5, 0.0231428/step Wall: 79401.5, 0.0231429/step, 16.6371 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3412000 6476.1688 12253.2125 4999.5121 265.0311 -113289.3055 1103.3905 0.6743 0.0000 35385.0949 -52806.2212 310.0222 -88191.3161 -52613.2378 310.8482 -12652.9460 -527.6709 455930.2003 3.7351 4.0411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3412000 WRITING COORDINATES TO DCD FILE AT STEP 3412000 WRITING COORDINATES TO RESTART FILE AT STEP 3412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3412000 FINISHED WRITING RESTART VELOCITIES SMD 3412100 -19.1423 -9.40491 -28.8706 0 -0 8.86821 PRESSURE: 3412100 -11860 -143.418 318.222 -143.418 -11904.9 89.9774 335.66 85.1907 -13699.1 GPRESSURE: 3412100 394.36 27.0221 189.529 105.25 345.166 -15.3851 123.663 35.481 -1480.25 PRESSAVG: 3412100 652.196 190.686 126.804 190.686 525.99 209.771 141.667 207.797 -1190.49 GPRESSAVG: 3412100 658.624 193.824 138.617 188.284 531.348 205.677 138.203 209.032 -1192.75 ENERGY: 3412100 6478.5288 12283.3057 5081.2571 259.2802 -113605.2807 1280.3578 1.2699 0.0000 35388.4000 -52832.8814 310.0512 -88221.2814 -52649.6313 310.0413 -12488.0081 -246.9079 456724.4669 -4.1002 -0.9273 SMD 3412200 -19.062 -9.18315 -28.6888 0 0 -3.83417 PRESSURE: 3412200 -11606.9 341.833 -106.838 341.833 -12269.9 -140.256 -82.3797 -142.931 -13575.9 GPRESSURE: 3412200 526.654 327.196 -178.832 186.834 126.43 -87.6423 -35.8 -117.814 -1469.51 PRESSAVG: 3412200 712.932 144.437 210.419 144.437 489.711 -23.8923 230.021 -31.2809 -1133.63 GPRESSAVG: 3412200 709.339 139.608 206.196 148.957 482.011 -32.1552 237.914 -27.6098 -1133.26 ENERGY: 3412200 6453.1664 12283.7894 4998.3303 265.3692 -113696.0614 1423.9258 2.1850 0.0000 35353.1435 -52916.1519 309.7423 -88269.2953 -52732.1532 310.3736 -12484.2465 -272.1409 455871.9678 23.0044 19.3640 LDB: ============= START OF LOAD BALANCING ============== 79450.5 LDB: ============== END OF LOAD BALANCING =============== 79450.5 SMD 3412300 -18.9627 -9.48028 -29.0036 0 -0 17.9704 PRESSURE: 3412300 -11641.3 451.864 50.1082 451.864 -12140 68.385 74.9337 65.4546 -13380.2 GPRESSURE: 3412300 691.908 383.003 142.863 333.866 576.848 118.513 60.0929 -4.76311 -988.347 PRESSAVG: 3412300 790.798 126.774 97.4278 126.774 429.817 -33.6141 123.371 -31.0776 -1264.64 GPRESSAVG: 3412300 793.593 126.029 101.767 128.724 426.801 -22.5825 113.975 -35.3838 -1262.8 ENERGY: 3412300 6569.2094 12152.3057 4990.0924 247.0964 -113589.7929 1359.0110 2.6172 0.0000 35402.6935 -52866.7672 310.1764 -88269.4607 -52680.3551 309.7917 -12387.1559 93.4694 456293.4766 -14.6762 -14.1342 LDB: ============= START OF LOAD BALANCING ============== 79452.8 LDB: TIME 79452.8 LOAD: AVG 1.54697 MAX 1.59773 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26454 LDB: TIME 79452.8 LOAD: AVG 1.54697 MAX 1.59773 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26454 LDB: ============== END OF LOAD BALANCING =============== 79452.8 SMD 3412400 -18.2072 -9.51228 -29.1417 0 -0 27.4911 PRESSURE: 3412400 -11129.3 597.303 -61.9508 597.303 -12065.2 56.4458 -44.8156 56.9141 -13626.2 GPRESSURE: 3412400 934.414 412.305 98.7543 237.59 376.448 141.768 61.8887 37.2355 -1222.3 PRESSAVG: 3412400 855.915 236.836 115.625 236.836 394.789 14.8372 137.169 13.6304 -1263.55 GPRESSAVG: 3412400 856.252 233.402 115.327 233.376 400.944 14.0511 144.622 10.204 -1258.7 ENERGY: 3412400 6450.8065 12179.3701 5034.2274 243.3607 -113560.2214 1432.1736 3.2179 0.0000 35314.9829 -52902.0823 309.4079 -88217.0652 -52709.1232 309.9435 -12273.5595 29.5191 455891.9295 -4.2817 -0.5003 SMD 3412500 -18.508 -9.90661 -29.1771 0 -0 29.8847 PRESSURE: 3412500 -11659.2 277.888 215.658 277.888 -12114.9 262.301 222.596 247.186 -13551.7 GPRESSURE: 3412500 434.984 144.887 422.889 18.2149 -157.178 111.881 263.809 -72.0917 -1387.73 PRESSAVG: 3412500 810.167 156.912 72.9526 156.912 326.141 37.2866 79.6271 30.4285 -1131.53 GPRESSAVG: 3412500 799.889 151.637 74.3275 160.837 319.256 30.1965 67.6859 34.7327 -1138.41 ENERGY: 3412500 6461.8781 12278.1611 5010.5266 253.9189 -113454.1833 1158.2469 1.7667 0.0000 35402.6156 -52887.0693 310.1757 -88289.6849 -52694.9507 309.8727 -12441.9323 -369.9758 456986.1061 1.5915 -6.4207 SMD 3412600 -19.2354 -9.61586 -29.2965 0 -0 38.108 PRESSURE: 3412600 -10717.7 470.593 326.261 470.593 -11764.4 229.604 323.207 217.419 -13110.4 GPRESSURE: 3412600 1103.45 274.531 224.195 100.547 533.188 136.607 395.63 60.7667 -946.543 PRESSAVG: 3412600 764.793 70.054 162.511 70.054 361.053 -111.354 161.569 -125.587 -1223.08 GPRESSAVG: 3412600 768.876 84.3334 159.277 67.224 365.087 -110.951 166.895 -132.26 -1219.48 ENERGY: 3412600 6509.0752 12223.9888 5017.0060 241.1803 -113621.1483 1449.1375 1.3266 0.0000 35368.6897 -52810.7441 309.8785 -88179.4338 -52622.7958 310.4118 -11864.1819 230.0320 455416.3392 -32.4111 -28.5042 SMD 3412700 -19.1952 -9.73116 -29.4704 0 -0 50.1192 PRESSURE: 3412700 -11069.6 -192.618 -9.43453 -192.618 -11438.6 193.19 -5.74156 191.802 -12655 GPRESSURE: 3412700 816.234 -204.74 20.9048 -115.08 704.886 89.9915 1.78924 49.166 -560.616 PRESSAVG: 3412700 763.084 69.7985 48.0324 69.7985 300.179 -65.999 48.2747 -74.7477 -1115.21 GPRESSAVG: 3412700 764.978 60.5079 45.9861 76.3562 307.323 -59.5575 38.3388 -56.737 -1119.15 ENERGY: 3412700 6413.3930 12238.7824 5025.7426 252.5305 -113571.2976 1377.7694 1.0336 0.0000 35395.9614 -52866.0848 310.1174 -88262.0461 -52673.6697 310.2662 -11721.0836 320.1677 456515.1052 -17.3159 -15.6162 SMD 3412800 -19.1142 -9.3576 -29.1944 0 -0 30.878 PRESSURE: 3412800 -11217 -195.924 -94.3628 -195.924 -12320.4 -119.552 -92.442 -106.168 -13422.9 GPRESSURE: 3412800 920.682 -102.345 68.9795 75.8462 224.797 -160.647 -32.3351 -199.306 -1210.78 PRESSAVG: 3412800 826.49 -30.3023 37.8475 -30.3023 355.832 34.0891 40.673 39.9975 -1142.11 GPRESSAVG: 3412800 829.468 -26.8844 48.7817 -21.625 352.945 36.1315 52.1435 34.2614 -1140.14 ENERGY: 3412800 6408.5708 12195.5721 5001.0652 254.9100 -113287.0436 1163.5993 1.3315 0.0000 35353.3504 -52908.6442 309.7441 -88261.9946 -52718.4170 309.6106 -12320.0713 -21.7656 456505.3270 13.4054 14.0894 SMD 3412900 -19.278 -9.10853 -28.4991 0 0 -17.5002 PRESSURE: 3412900 -11919.5 378.768 130.283 378.768 -12534.8 -12.4906 117.57 -5.07658 -13463.8 GPRESSURE: 3412900 540.878 304.594 97.596 433.037 133.001 131.716 105.349 198.203 -1111.98 PRESSAVG: 3412900 842.976 59.1024 104.88 59.1024 262.702 -37.9982 97.6678 -25.9459 -1042.88 GPRESSAVG: 3412900 856.195 61.1286 99.4471 46.527 267.863 -32.0008 104.518 -34.7099 -1050.49 ENERGY: 3412900 6514.5737 12252.6351 4925.7535 265.4438 -113454.8457 1201.7860 0.5342 0.0000 35440.1033 -52854.0162 310.5041 -88294.1195 -52668.5119 310.5756 -12639.3879 -146.0327 455947.2242 20.9344 24.5211 SMD 3413000 -19.5005 -9.29095 -28.7064 0 0 -3.16772 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3413000 -11662.7 -342.496 284.63 -342.496 -11807.4 -83.2165 286.904 -80.4932 -13059.2 GPRESSURE: 3413000 768.763 -311.414 340.026 -163.299 483.29 -75.2247 423.087 139.114 -992.314 PRESSAVG: 3413000 671.183 35.1715 101.888 35.1715 428.778 -54.9743 95.9788 -49.1459 -1125.18 GPRESSAVG: 3413000 666.373 28.9882 106.861 31.5383 417.097 -62.381 97.3366 -39.9574 -1119.2 TIMING: 3413000 CPU: 79424.7, 0.0232423/step Wall: 79424.7, 0.0232423/step, 16.7022 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3413000 6408.0641 12309.7834 5021.3301 260.8023 -113313.3920 1191.3741 0.7088 0.0000 35288.9481 -52832.3810 309.1798 -88121.3291 -52647.1031 310.2219 -12176.4025 86.5798 456458.8788 -8.4065 -11.9109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3413000 WRITING COORDINATES TO DCD FILE AT STEP 3413000 WRITING COORDINATES TO RESTART FILE AT STEP 3413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3413000 FINISHED WRITING RESTART VELOCITIES SMD 3413100 -19.1158 -9.55406 -29.099 0 -0 24.0413 PRESSURE: 3413100 -11587.2 81.3955 63.5677 81.3955 -12349.5 -141.475 72.2542 -139.338 -12857.2 GPRESSURE: 3413100 882.022 196.767 10.5344 260.046 253.288 5.97877 144.831 -89.0843 -953.544 PRESSAVG: 3413100 805.481 -5.03545 62.1378 -5.03545 302.21 92.6822 73.1602 90.9867 -1060.52 GPRESSAVG: 3413100 788.463 -1.73205 55.6893 -1.56359 309.012 90.8162 79.0129 97.9561 -1068.51 ENERGY: 3413100 6416.3756 12322.9319 5013.1101 255.1923 -113109.0751 1148.1709 1.0410 0.0000 34997.4539 -52954.7994 306.6259 -87952.2533 -52769.7923 309.3110 -12264.6495 60.5885 455679.4511 15.7223 9.6547 SMD 3413200 -18.6303 -9.52226 -29.0416 0 -0 19.985 PRESSURE: 3413200 -12189.2 -189.514 140.524 -189.514 -12067.2 38.5681 144.423 40.9303 -14118.1 GPRESSURE: 3413200 137.873 -18.6086 69.1654 -104.026 164.195 -74.2761 34.6053 106.841 -1956.01 PRESSAVG: 3413200 721.397 -4.01032 85.1026 -4.01032 399.289 0.553948 89.1027 2.48279 -1150.37 GPRESSAVG: 3413200 720.32 2.04689 83.1741 -3.48647 393.894 3.58209 64.1428 2.56686 -1148.4 ENERGY: 3413200 6503.0747 12189.3656 5017.8722 276.0428 -112978.0948 983.4672 1.6417 0.0000 35006.3305 -53000.3000 306.7037 -88006.6305 -52817.5405 308.4014 -12791.5158 -551.3124 456475.3862 -9.8944 -11.3962 SMD 3413300 -19.0165 -9.4075 -29.0497 0 -0 20.4739 PRESSURE: 3413300 -11115.1 -13.7983 -70.2039 -13.7983 -11351.9 -394 -80.3744 -381.279 -13478.9 GPRESSURE: 3413300 1137.87 69.558 25.3915 -79.2437 789.215 -283.692 -106.907 -150.252 -1273.38 PRESSAVG: 3413300 793.488 61.3945 -29.6891 61.3945 466.141 -97.8128 -31.5575 -87.5442 -1282.27 GPRESSAVG: 3413300 802.538 56.1538 -23.8286 63.7473 464.376 -96.1795 -16.9633 -102.738 -1274.67 ENERGY: 3413300 6377.0330 12390.2973 4989.7023 259.8350 -113477.7985 1417.0747 2.4431 0.0000 35152.7701 -52888.6430 307.9867 -88041.4131 -52706.6492 308.8043 -11981.9467 217.9015 455123.2280 -7.5452 -2.5847 SMD 3413400 -19.2426 -9.12502 -29.3876 0 -0 43.8844 PRESSURE: 3413400 -11369.4 204.232 -236.886 204.232 -12366.1 -154.038 -246.067 -151.297 -13468 GPRESSURE: 3413400 832.279 148.506 -198.874 61.1808 10.7401 9.17116 -157.534 -143.559 -1400.54 PRESSAVG: 3413400 940.553 -14.159 -6.88146 -14.159 245.418 62.9561 -18.6136 67.3467 -1132.34 GPRESSAVG: 3413400 932.061 -26.7433 -12.2116 -15.0492 251.771 55.1675 -22.0031 71.9128 -1131.04 ENERGY: 3413400 6378.6518 12193.5972 5045.0551 255.1710 -113271.5878 1155.6337 2.1321 0.0000 35351.9583 -52889.3886 309.7319 -88241.3469 -52696.5636 309.2169 -12401.1795 -185.8388 456405.4150 17.8785 17.5986 SMD 3413500 -19.7521 -9.09288 -29.57 0 -0 56.4866 PRESSURE: 3413500 -11406.5 235.89 472.485 235.89 -12180.8 236.714 477.023 241.582 -13573.4 GPRESSURE: 3413500 680.844 136.802 399.636 239.363 171.155 -46.4816 356.452 78.8292 -1687.25 PRESSAVG: 3413500 893.444 44.1304 91.0007 44.1304 353.256 21.5807 89.4006 26.0075 -1223.94 GPRESSAVG: 3413500 892.205 45.7651 86.6694 48.028 344.975 23.4235 102.673 16.7716 -1219.2 ENERGY: 3413500 6421.0722 12277.1772 5030.2298 279.9548 -113277.6143 1073.6839 1.4791 0.0000 35247.4005 -52946.6167 308.8158 -88194.0172 -52755.0299 309.7376 -12386.8872 -278.4174 456795.7752 7.5865 5.9919 SMD 3413600 -19.9817 -8.78655 -29.1372 0 -0 26.3448 PRESSURE: 3413600 -10839.4 -122.829 -169.701 -122.829 -11370.8 -30.6545 -167.755 -25.3862 -12925.7 GPRESSURE: 3413600 1139.76 -171.878 -67.5321 -39.9588 730.844 -157.509 -291.892 -157.19 -721.606 PRESSAVG: 3413600 812.48 45.5872 53.6874 45.5872 295.204 38.1238 60.4215 43.4074 -1156.83 GPRESSAVG: 3413600 824.803 56.3367 58.9961 38.3107 294.428 40.5911 47.5247 56.4993 -1161.81 ENERGY: 3413600 6473.2033 12190.3385 5009.6116 260.4863 -113014.3293 1188.9934 0.9621 0.0000 35061.4687 -52829.2652 307.1868 -87890.7340 -52643.6038 308.6744 -11711.9501 383.0009 456340.3558 -16.3833 -14.1927 SMD 3413700 -19.6375 -8.47556 -28.8671 0 -0 7.50838 PRESSURE: 3413700 -11421 299.723 87.8656 299.723 -11875.4 361.93 80.2792 367.287 -13360.6 GPRESSURE: 3413700 656.243 159.353 99.3156 397.074 528.003 265.209 108.916 179.914 -1066.01 PRESSAVG: 3413700 727.102 40.3647 41.0868 40.3647 392.879 58.5458 40.8267 67.2224 -1085.96 GPRESSAVG: 3413700 731.309 32.8486 41.234 39.8002 404.897 69.577 37.8212 64.6529 -1084.84 ENERGY: 3413700 6461.3763 12358.8664 5024.8527 246.6767 -113277.7342 1175.9772 1.2515 0.0000 35319.7953 -52688.9381 309.4501 -88008.7333 -52506.4730 309.4368 -12219.0210 39.4117 456126.7847 11.3386 17.1213 SMD 3413800 -19.7599 -9.05207 -29.0027 0 -0 16.8612 PRESSURE: 3413800 -11311.8 23.4728 -239.409 23.4728 -12134.7 375.554 -238.198 382.511 -13364 GPRESSURE: 3413800 822.405 -62.9322 -25.2223 -28.5432 502.084 167.285 -122.019 278.336 -952.188 PRESSAVG: 3413800 753.627 76.4429 120.684 76.4429 358.168 60.8078 117.248 67.1953 -1105.03 GPRESSAVG: 3413800 748.264 81.8329 116.608 68.236 356.032 55.2308 119.072 61.4029 -1103.74 ENERGY: 3413800 6502.7293 12298.1308 5007.3190 249.8938 -113430.6592 1419.8548 0.6555 0.0000 35193.2303 -52758.8456 308.3412 -87952.0759 -52584.2670 310.9333 -12270.1810 124.1003 455522.7511 2.2543 0.1851 SMD 3413900 -19.6529 -9.05168 -28.7409 0 0 -1.39906 PRESSURE: 3413900 -11376.8 445.422 295.574 445.422 -12094.3 49.1421 299.446 61.4126 -13413.4 GPRESSURE: 3413900 812.853 364.732 170.285 382.26 294.281 132.744 250.077 55.5451 -1078.57 PRESSAVG: 3413900 734.219 154.307 127.935 154.307 405.72 230.419 128.464 237.093 -1107.17 GPRESSAVG: 3413900 736.565 159.025 125.796 157.601 397.225 230.955 135.786 237.372 -1115.19 ENERGY: 3413900 6411.1132 12238.0510 4968.7571 256.5785 -113127.1226 1070.7431 0.7526 0.0000 35380.0751 -52801.0520 309.9782 -88181.1271 -52620.8489 310.0242 -12294.8182 9.5205 456200.7841 10.9232 6.1991 SMD 3414000 -19.8033 -9.37868 -28.6564 0 0 -7.33419 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3414000 -11529.3 174.377 191.448 174.377 -12057.3 318.122 194.778 321.29 -13627.4 GPRESSURE: 3414000 836.412 150.89 108.072 83.022 391.746 267.022 82.2158 273.17 -1324.77 PRESSAVG: 3414000 763.374 138.666 146.715 138.666 360.661 118.391 153.801 128.142 -1118.73 GPRESSAVG: 3414000 765.339 130.736 142.243 148.601 362.896 114.295 153.259 124.543 -1121.66 TIMING: 3414000 CPU: 79447.9, 0.0232182/step Wall: 79447.9, 0.0232182/step, 16.6784 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3414000 6414.1320 12330.1956 4960.5924 252.7270 -113547.9895 1377.9365 0.7042 0.0000 35307.7957 -52903.9060 309.3449 -88211.7017 -52716.9152 310.1041 -12404.6970 -32.2039 456067.2524 1.7691 2.1925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3414000 WRITING COORDINATES TO DCD FILE AT STEP 3414000 WRITING COORDINATES TO RESTART FILE AT STEP 3414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3414000 FINISHED WRITING RESTART VELOCITIES SMD 3414100 -20.0213 -9.03452 -28.7925 0 -0 2.04627 PRESSURE: 3414100 -11829.6 -190.23 29.8556 -190.23 -12347.7 439.612 37.2124 444.347 -13448.3 GPRESSURE: 3414100 550.802 -114.726 -104.887 -80.8668 -28.3281 191.265 33.7391 259.682 -1336.16 PRESSAVG: 3414100 825.98 80.7725 50.572 80.7725 276.229 153.109 53.617 158.843 -1105.24 GPRESSAVG: 3414100 817.524 88.6962 51.983 73.5448 277.008 151.289 48.7245 168.386 -1100.66 ENERGY: 3414100 6415.0878 12345.5376 5035.0959 276.2426 -113181.2189 1040.6867 0.6874 0.0000 35171.9581 -52895.9228 308.1548 -88067.8809 -52710.3412 310.0297 -12541.8465 -271.2280 457744.2051 -1.0117 -2.0428 SMD 3414200 -19.855 -8.87242 -28.859 0 -0 6.60114 PRESSURE: 3414200 -11355.3 70.2784 240.645 70.2784 -12238.7 518.63 248.238 525.35 -13458.1 GPRESSURE: 3414200 744.425 81.456 23.1141 143.057 163.63 229.392 61.6346 129.336 -1456.49 PRESSAVG: 3414200 734.758 121.744 94.4891 121.744 393.797 -13.4749 104.93 -6.70535 -1151.76 GPRESSAVG: 3414200 734.307 114.076 100.293 129.679 394.332 -19.1608 102.922 -14.2953 -1157.82 ENERGY: 3414200 6433.6564 12184.0725 4947.1857 228.6930 -113385.7881 1331.8582 0.5055 0.0000 35312.6674 -52947.1494 309.3876 -88259.8168 -52754.3281 309.0444 -12350.6986 -182.8117 456146.0667 -7.7344 -9.7276 SMD 3414300 -19.7782 -8.34384 -28.8465 0 -0 5.66151 PRESSURE: 3414300 -11501.9 26.5278 25.8946 26.5278 -12087.1 175.771 38.3339 185.136 -12780.4 GPRESSURE: 3414300 627.568 53.1194 -49.1055 191.096 363.152 24.7742 -28.5665 118.414 -948.687 PRESSAVG: 3414300 769.471 33.269 152.865 33.269 395.31 99.517 158.443 108.428 -1170.83 GPRESSAVG: 3414300 767.045 41.7101 146.235 33.5298 393.963 104.335 159.483 112.746 -1163.31 ENERGY: 3414300 6328.5419 12303.0162 5017.5619 245.8918 -113131.9035 1065.5418 1.0343 0.0000 35198.7714 -52971.5443 308.3897 -88170.3158 -52774.0334 308.6166 -12123.1327 14.0110 456758.8599 -2.0155 -0.7666 SMD 3414400 -19.4707 -8.58396 -28.7331 0 0 -2.28685 PRESSURE: 3414400 -11277.5 -285.93 330.663 -285.93 -11967.7 240.327 339.125 245.011 -12857.7 GPRESSURE: 3414400 1010.62 -171.05 326.213 -237.109 316.404 82.0692 408.242 40.2036 -798.247 PRESSAVG: 3414400 770.489 84.5234 112.481 84.5234 290.098 137.307 123.965 145.401 -1124.87 GPRESSAVG: 3414400 773.547 91.6444 124.037 85.8802 297.538 136.58 133.785 148.023 -1128.95 ENERGY: 3414400 6371.4307 12329.4265 4957.3959 252.4995 -113382.7215 1321.1566 0.5855 0.0000 35210.0195 -52940.2073 308.4883 -88150.2268 -52757.8917 308.8591 -12034.3163 176.2572 455539.8982 -21.4278 -19.2875 SMD 3414500 -19.3584 -9.47271 -28.9179 0 -0 10.481 PRESSURE: 3414500 -11075.9 494.491 359.481 494.491 -11703.5 236.876 365.882 236.917 -13941.2 GPRESSURE: 3414500 927.637 271.442 419.48 71.0799 557.446 92.8434 172.684 21.7145 -1506.77 PRESSAVG: 3414500 801.451 58.4107 139.729 58.4107 495.97 -7.72739 148.569 -2.37825 -1220.81 GPRESSAVG: 3414500 806.32 50.0376 139.67 55.2421 488.727 -2.78195 139.243 -11.5986 -1220.01 ENERGY: 3414500 6415.9215 12124.3170 4990.3524 238.6183 -113600.0929 1352.9066 0.3436 0.0000 35496.6651 -52980.9685 310.9997 -88477.6336 -52797.4649 309.8365 -12240.1843 -7.2304 456351.1947 25.5387 25.0110 SMD 3414600 -19.4771 -9.37131 -28.8692 0 -0 7.03117 PRESSURE: 3414600 -10724.5 55.7105 240.608 55.7105 -11389.8 307.132 259.105 314.433 -13668.4 GPRESSURE: 3414600 1204.17 -79.6435 170.32 -19.5802 703.607 -77.8969 113.671 3.44096 -1255.28 PRESSAVG: 3414600 886.325 64.9392 151.194 64.9392 477.057 143.022 162.916 145.953 -1362.82 GPRESSAVG: 3414600 880.456 66.3687 151.009 66.6279 480.485 139.602 158.63 153.741 -1357.46 ENERGY: 3414600 6395.5325 12137.5472 5017.3779 260.9900 -113423.6782 1390.1629 0.7591 0.0000 35248.7360 -52972.5727 308.8275 -88221.3087 -52784.3508 308.8948 -11927.5474 217.5009 455576.0084 0.1860 1.1612 SMD 3414700 -19.3556 -9.62151 -28.9359 0 -0 11.594 PRESSURE: 3414700 -11285.7 247.313 302.532 247.313 -11857.8 445.767 335.299 448.177 -13424.3 GPRESSURE: 3414700 840.171 200.125 174.701 235.862 412.443 -111.782 315.842 -105.682 -1400.65 PRESSAVG: 3414700 929.397 74.8919 210.183 74.8919 443.173 102.895 235.004 107.185 -1291.72 GPRESSAVG: 3414700 926.387 75.9266 196.934 86.3238 442.75 107.641 245.943 99.7369 -1295.78 ENERGY: 3414700 6509.7896 12266.2353 4983.6656 238.2634 -113394.2070 1231.3613 1.7612 0.0000 35104.8108 -53058.3198 307.5665 -88163.1306 -52874.6691 309.6194 -12189.2767 -49.3451 455573.1994 26.9507 24.4518 SMD 3414800 -19.1414 -9.7507 -28.9052 0 -0 9.39578 PRESSURE: 3414800 -11903.2 207.355 289.83 207.355 -12503.3 637.786 305.308 634.282 -13902.6 GPRESSURE: 3414800 278.009 84.2577 89.4693 317.469 22.8183 158.617 168.279 322.298 -1768.91 PRESSAVG: 3414800 816.171 137.359 249.105 137.359 392.875 150.072 277.275 149.985 -1153.47 GPRESSAVG: 3414800 820.578 130.422 256.548 114.583 383.882 154.524 277.82 144.942 -1152.71 ENERGY: 3414800 6427.8632 12166.4908 4960.9471 251.2080 -113187.0183 1047.7093 0.6313 0.0000 35330.3869 -53001.7816 309.5429 -88332.1686 -52807.6393 308.9872 -12769.6737 -489.3612 455926.8072 18.5263 17.2486 SMD 3414900 -18.9415 -9.41626 -29.0361 0 -0 18.417 PRESSURE: 3414900 -11087.5 211.777 74.8961 211.777 -11687 297.199 82.2912 297.99 -13111.7 GPRESSURE: 3414900 1054.58 45.933 -42.5411 17.7068 725.505 189.401 -21.1888 295.429 -879.628 PRESSAVG: 3414900 798.523 140.616 136.306 140.616 458.378 135.376 148.565 132.347 -1241.03 GPRESSAVG: 3414900 797.704 129.304 137.161 158.471 461.777 140.133 142.267 141.226 -1238.05 ENERGY: 3414900 6427.1413 12207.5708 5023.2618 249.6323 -113378.7403 1291.7265 0.6376 0.0000 35133.2714 -53045.4986 307.8159 -88178.7700 -52858.6623 309.3554 -11962.0847 300.1528 454932.4511 5.2889 7.1440 SMD 3415000 -18.9236 -9.05332 -28.7234 0 0 -3.37383 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3415000 WRITING COORDINATES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3415000 -11449.8 406.212 301.67 406.212 -12079.5 363.012 308.794 369.88 -13349.5 GPRESSURE: 3415000 761.985 262.377 316.773 290.765 349.108 -48.8896 338.203 98.4808 -1167.46 PRESSAVG: 3415000 889.789 124.9 -0.823999 124.9 363.733 98.7685 8.30901 99.0427 -1274.59 GPRESSAVG: 3415000 884.512 133.142 2.78112 120.61 362.407 89.6999 6.80127 100.987 -1273.14 TIMING: 3415000 CPU: 79471.2, 0.0232604/step Wall: 79471.2, 0.0232604/step, 16.7022 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3415000 6413.5475 12208.6958 5006.7907 269.6428 -113160.8089 995.8395 0.7907 0.0000 35273.0028 -52992.4991 309.0401 -88265.5018 -52802.0492 309.8224 -12292.9245 -18.7883 455727.5298 -7.0215 -8.7405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3415000 SMD 3415100 -19.31 -9.12289 -28.8088 0 -0 2.48512 PRESSURE: 3415100 -11036.5 472.147 285.097 472.147 -11981.8 153.804 286.673 166.713 -13516.1 GPRESSURE: 3415100 957.701 290.323 14.5998 247.51 219.431 11.0665 249.682 38.4538 -1132.13 PRESSAVG: 3415100 928.753 195.751 39.9032 195.751 280.694 111.27 43.17 119.056 -1186.62 GPRESSAVG: 3415100 929.559 202.529 31.2401 187.029 284.868 104.005 49.5939 118.661 -1187.58 ENERGY: 3415100 6389.9555 12255.8792 5056.6711 235.0096 -113560.6965 1189.2567 1.7894 0.0000 35482.6218 -52949.5132 310.8767 -88432.1350 -52769.3801 309.9090 -12178.1645 15.0016 454341.8378 7.6099 8.9502 SMD 3415200 -19.6143 -8.97374 -28.765 0 0 -0.622684 PRESSURE: 3415200 -10665.2 153.51 34.3151 153.51 -11876.7 257.955 42.8381 266.199 -13174.3 GPRESSURE: 3415200 1132.16 -53.3828 -29.2977 -21.5668 26.0096 93.5664 144.566 119.601 -1213.11 PRESSAVG: 3415200 874.301 89.5006 -16.8031 89.5006 266.257 141.952 -13.9711 155.473 -1161.56 GPRESSAVG: 3415200 879.436 92.3399 -12.967 91.2972 265.413 158.9 -9.57843 143.903 -1166.4 ENERGY: 3415200 6472.8715 12277.0322 5003.2713 250.3819 -113287.9218 1029.8489 0.4564 0.0000 35320.0361 -52934.0236 309.4522 -88254.0596 -52748.0524 310.0012 -11905.3863 -18.3143 455044.4688 -7.0008 -7.1823 SMD 3415300 -19.549 -9.28983 -29.3182 0 -0 37.7399 PRESSURE: 3415300 -11673.8 181.364 -195.016 181.364 -12132.7 393.466 -189.485 399.702 -13679.3 GPRESSURE: 3415300 390.542 162.547 -9.11004 166.431 141.826 227.862 100.413 -0.645557 -1383.33 PRESSAVG: 3415300 772.685 49.3956 31.887 49.3956 346.883 134.465 37.4658 139.321 -1132.19 GPRESSAVG: 3415300 772.951 42.0092 36.8764 58.6966 351.658 120.055 35.1813 154.092 -1131.36 ENERGY: 3415300 6433.9115 12201.9240 4972.8828 251.1356 -113195.0140 1041.6713 0.3462 0.0000 35237.0414 -53056.1011 308.7250 -88293.1425 -52873.2018 309.4563 -12495.2730 -283.6548 456067.5735 -4.2066 -2.2511 SMD 3415400 -19.4606 -9.40016 -29.3158 0 -0 37.5055 PRESSURE: 3415400 -11247.3 14.756 35.0767 14.756 -11721.8 122.679 52.2893 124.15 -12487 GPRESSURE: 3415400 1203.71 -71.0473 69.1635 42.8468 622.086 42.473 74.7145 88.857 -386.531 PRESSAVG: 3415400 709.48 -2.37623 105.613 -2.37623 409.064 129.182 114.49 132.743 -1191.6 GPRESSAVG: 3415400 704.22 8.0643 103.082 -5.26213 407.7 124.64 111.497 133.126 -1190.33 ENERGY: 3415400 6394.4594 12182.8769 4968.3239 252.0027 -113480.7844 1520.1087 0.6787 0.0000 35146.8916 -53015.4426 307.9352 -88162.3342 -52837.1072 308.8755 -11818.7121 479.7557 455999.1187 -24.3504 -26.1351 SMD 3415500 -19.1155 -9.39125 -29.1944 0 -0 29.0007 PRESSURE: 3415500 -11954.3 342.444 125.668 342.444 -11529.4 175.788 143.239 178.486 -13536.7 GPRESSURE: 3415500 526.8 205.085 191.599 90.2128 562.469 257.908 87.5899 55.6686 -1331.71 PRESSAVG: 3415500 678.622 91.7617 40.7874 91.7617 478.559 41.8864 55.7293 46.8402 -1110.09 GPRESSAVG: 3415500 683.287 74.9547 46.2343 93.9412 468.945 49.46 57.9777 50.1772 -1109.17 ENERGY: 3415500 6395.8991 12349.2270 4948.9014 256.7352 -113759.7194 1476.7365 0.6122 0.0000 35253.2211 -53078.3870 308.8668 -88331.6081 -52885.4761 309.6383 -12340.1085 -80.8135 455792.1033 15.6987 14.3533 SMD 3415600 -19.0032 -9.11856 -29.2412 0 -0 32.1841 PRESSURE: 3415600 -12247.9 185.231 -151.16 185.231 -11685.4 241.467 -132.917 253.767 -13770.3 GPRESSURE: 3415600 226.347 90.5019 -161.962 51.8766 449.592 143.452 -159.802 149.392 -1509.43 PRESSAVG: 3415600 708.37 34.9883 4.52114 34.9883 505.664 158.105 24.0859 165.485 -1148.8 GPRESSAVG: 3415600 710.382 41.2389 0.21119 37.5961 507.225 154.743 20.4519 159.507 -1148.55 ENERGY: 3415600 6402.1577 12169.7676 4919.2187 247.2363 -113279.6063 1310.7257 1.3814 0.0000 35237.3093 -52991.8096 308.7274 -88229.1189 -52807.9205 308.7386 -12567.8512 -277.8293 457513.6255 21.7444 23.0183 SMD 3415700 -19.2124 -9.24196 -29.1921 0 -0 28.6992 PRESSURE: 3415700 -11165 383.861 -51.6903 383.861 -11213.3 -97.837 -41.927 -102.366 -13302.5 GPRESSURE: 3415700 880.86 338.77 -132.104 109.937 928.699 -122.186 -36.1711 -149.238 -1190.51 PRESSAVG: 3415700 717.204 130.256 43.549 130.256 478.707 106.615 55.2327 111.013 -1237.86 GPRESSAVG: 3415700 709.454 127.474 43.0748 130.898 480.603 107.363 53.8694 117.341 -1234.32 ENERGY: 3415700 6298.9559 12168.6715 4948.0382 240.3582 -113147.4679 1338.6460 1.0136 0.0000 35113.0425 -53038.7421 307.6386 -88151.7846 -52853.1375 308.2591 -11893.6004 206.3502 456822.7494 -13.9841 -14.7542 SMD 3415800 -19.202 -9.64679 -29.5028 0 -0 50.2226 PRESSURE: 3415800 -11458.1 163.871 -38.8216 163.871 -11559.8 282.49 -22.9045 278.242 -13249 GPRESSURE: 3415800 763.565 200.093 -42.3427 232.251 437.014 321.47 97.3479 341.008 -1282.73 PRESSAVG: 3415800 685.655 26.6761 2.6916 26.6761 458.41 29.5158 19.9227 24.8716 -1206.93 GPRESSAVG: 3415800 686.427 30.1434 -2.42581 21.7046 462.285 35.1132 22.0762 21.6405 -1216.23 ENERGY: 3415800 6401.6098 12095.5906 4912.6028 249.4876 -113092.0800 1277.1702 1.9347 0.0000 35063.3705 -53090.3138 307.2034 -88153.6842 -52906.0017 307.8233 -12088.9801 -27.3844 457713.6101 -20.9546 -22.5053 SMD 3415900 -19.1148 -9.23022 -29.1089 0 -0 22.7812 PRESSURE: 3415900 -11543.4 97.213 -178.01 97.213 -11552.6 395.755 -175.091 391.498 -13199.8 GPRESSURE: 3415900 535.342 -27.4908 -128.406 144.034 318.789 160.531 -49.4517 -24.6692 -1224.9 PRESSAVG: 3415900 716.444 -8.4887 13.3212 -8.4887 613.321 47.8044 26.0198 43.7463 -1340.18 GPRESSAVG: 3415900 727.984 -13.1085 19.6232 -6.3783 604.142 46.2741 26.8197 43.2811 -1342.51 ENERGY: 3415900 6316.2558 12210.9362 4976.7115 240.5994 -113312.9703 1345.2632 1.6886 0.0000 35130.9327 -53090.5828 307.7954 -88221.5155 -52904.5926 307.8264 -12098.5872 -123.5910 457195.6698 -3.4712 -3.4621 SMD 3416000 -19.4712 -9.36245 -29.6336 0 -0 59.1689 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3416000 -11632.4 15.8012 -393.772 15.8012 -11879.8 442.635 -400.02 439.196 -13346.4 GPRESSURE: 3416000 337.548 -18.3221 -131.864 91.564 -10.4831 104.645 -219.137 21.2641 -1355.42 PRESSAVG: 3416000 850.873 95.1194 -9.22888 95.1194 468.607 40.4105 -10.8591 34.5407 -1231.8 GPRESSAVG: 3416000 847.611 103.847 -7.57727 77.2657 467.675 30.059 -10.8764 29.5837 -1220.85 TIMING: 3416000 CPU: 79494.4, 0.0231986/step Wall: 79494.4, 0.0231986/step, 16.6514 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3416000 6388.3067 12278.1483 4948.9289 248.7253 -112934.4154 994.6347 1.7805 0.0000 34948.2579 -53125.6331 306.1949 -88073.8910 -52939.5776 308.0132 -12286.1962 -342.7851 457998.0952 29.2256 31.4777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3416000 WRITING COORDINATES TO DCD FILE AT STEP 3416000 WRITING COORDINATES TO RESTART FILE AT STEP 3416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3416000 FINISHED WRITING RESTART VELOCITIES SMD 3416100 -19.6149 -9.59716 -29.3791 0 -0 41.4166 PRESSURE: 3416100 -11645.4 246.711 -245.832 246.711 -11697.9 346.437 -253.561 342.132 -12732.2 GPRESSURE: 3416100 658.478 204.533 -34.2628 218.188 682.504 56.5056 -20.8486 109.332 -642.1 PRESSAVG: 3416100 704.943 122.552 20.2901 122.552 407.244 -36.5513 8.57968 -37.4174 -1069.22 GPRESSAVG: 3416100 700.774 118.235 22.4936 142.975 418.755 -27.049 3.78796 -36.9678 -1072.73 ENERGY: 3416100 6487.1464 12070.4019 5013.0036 238.3000 -113238.0104 1207.8885 2.2307 0.0000 35121.6237 -53097.4157 307.7138 -88219.0394 -52915.8524 307.9674 -12025.1812 232.9605 455565.5575 14.3235 15.5992 SMD 3416200 -19.4798 -9.61636 -29.3167 0 -0 37.0143 PRESSURE: 3416200 -11225.6 -124.503 -95.3862 -124.503 -11292.5 333.906 -99.2385 325.627 -13145.2 GPRESSURE: 3416200 1185.94 70.2631 177.574 -165.29 765.008 298.824 65.9788 84.4996 -715.171 PRESSAVG: 3416200 689.497 99.5347 -35.5716 99.5347 411.047 86.8865 -41.0233 79.2843 -1152.87 GPRESSAVG: 3416200 694.523 106.381 -40.2639 93.2439 402.033 90.0718 -34.6787 82.8574 -1147.26 ENERGY: 3416200 6417.0650 12240.9429 4990.2507 241.3782 -113207.6874 1137.4267 1.1777 0.0000 35106.4921 -53072.9541 307.5812 -88179.4462 -52893.8985 308.5089 -11887.7658 411.9270 455524.8810 -17.4432 -16.9030 LDB: ============= START OF LOAD BALANCING ============== 79543.5 LDB: ============== END OF LOAD BALANCING =============== 79543.5 SMD 3416300 -19.0516 -9.60859 -29.2944 0 -0 35.3927 PRESSURE: 3416300 -11366.1 -293.156 -123.015 -293.156 -12243.7 390.119 -109.223 394.099 -12888.4 GPRESSURE: 3416300 737.846 -269.723 120.71 -143.081 77.833 42.5981 -138.542 -53.6093 -636.302 PRESSAVG: 3416300 750.621 -39.6043 56.9621 -39.6043 324.874 152.17 63.474 147.032 -1140.86 GPRESSAVG: 3416300 745.99 -40.6631 63.6085 -35.8188 328.382 146.072 52.5411 146.935 -1152.91 ENERGY: 3416300 6413.0505 12171.0839 4992.3347 232.6753 -113526.5648 1218.3625 1.3265 0.0000 35313.5600 -53184.1712 309.3955 -88497.7313 -53004.9835 309.4622 -12166.0783 59.7922 455417.3940 -21.7867 -26.1782 LDB: ============= START OF LOAD BALANCING ============== 79545.8 LDB: TIME 79545.8 LOAD: AVG 1.54603 MAX 1.59158 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26298 LDB: TIME 79545.8 LOAD: AVG 1.54603 MAX 1.59158 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26298 LDB: ============== END OF LOAD BALANCING =============== 79545.8 SMD 3416400 -18.8061 -9.21369 -29.2581 0 -0 32.7981 PRESSURE: 3416400 -11397.5 48.8433 -228.726 48.8433 -12396.9 248.05 -217.277 250.987 -12934.2 GPRESSURE: 3416400 735.986 -69.1281 -215.088 -54.6571 67.3404 -10.2705 -42.6076 244.623 -911.327 PRESSAVG: 3416400 885.394 41.1153 -8.40412 41.1153 324.299 195.504 -0.742028 195.968 -1086.61 GPRESSAVG: 3416400 885.125 40.7543 -8.94336 43.4373 329.901 200.565 1.27026 197.745 -1082.25 ENERGY: 3416400 6364.7527 12256.2145 4995.1498 251.5092 -113410.3153 1251.6863 0.6566 0.0000 35148.4978 -53141.8484 307.9493 -88290.3462 -52950.0239 309.4486 -12242.8224 -36.0003 455203.2301 41.0278 44.2593 SMD 3416500 -19.0659 -8.92667 -29.1426 0 -0 24.705 PRESSURE: 3416500 -10886.8 -122.618 -125.934 -122.618 -11893.4 319.743 -117.033 326.532 -12731.6 GPRESSURE: 3416500 1088.69 -76.5745 22.0029 -141.757 548.362 253.415 -2.80709 138.349 -918.741 PRESSAVG: 3416500 664.855 -7.44302 -90.6383 -7.44302 374.684 120.009 -79.5004 125.257 -1163.32 GPRESSAVG: 3416500 668.928 -8.7218 -98.9954 -4.7244 378.563 111.996 -74.2975 128.919 -1167.15 ENERGY: 3416500 6351.6427 12245.8209 4975.6414 260.1108 -113071.3341 1129.1761 1.7874 0.0000 34989.0158 -53118.1389 306.5520 -88107.1548 -52935.9524 308.4741 -11837.2562 239.4355 454735.7097 -41.2603 -39.8864 SMD 3416600 -19.3272 -9.25961 -28.8535 0 -0 4.5514 PRESSURE: 3416600 -11756.2 -231.281 -235.679 -231.281 -12316.8 -144.17 -220.632 -137.102 -12848 GPRESSURE: 3416600 404.518 -188.016 9.16849 -77.6714 36.5187 -43.6293 102.615 -172.056 -1052.98 PRESSAVG: 3416600 785.02 49.3045 -36.3484 49.3045 276.471 -9.65964 -24.7724 -3.25001 -993.214 GPRESSAVG: 3416600 784.803 61.5665 -27.919 30.5082 274.744 1.74905 -12.8481 -12.2543 -989.385 ENERGY: 3416600 6327.4698 12236.8932 5028.0893 224.4265 -112950.6095 1007.0310 3.2139 0.0000 34927.5563 -53195.9293 306.0135 -88123.4857 -53014.1859 308.0620 -12306.9735 -203.9824 456074.0225 22.7588 23.3875 SMD 3416700 -19.2343 -9.44187 -28.9808 0 -0 13.3263 PRESSURE: 3416700 -11828.5 178.707 -296.873 178.707 -12409.4 250.109 -276.826 265.34 -13606.3 GPRESSURE: 3416700 615.139 140.368 -84.2499 18.903 114.193 221.152 -117.87 284.668 -1439.87 PRESSAVG: 3416700 681.487 85.9826 -121.457 85.9826 461.873 30.4999 -102.13 41.3273 -1051.77 GPRESSAVG: 3416700 684.778 70.5495 -122.574 98.5603 459.847 23.682 -110.461 47.6192 -1051.62 ENERGY: 3416700 6370.7604 12253.7548 5024.0347 225.2858 -113105.3073 1126.9806 2.9384 0.0000 35027.9067 -53073.6460 306.8927 -88101.5527 -52888.1682 308.2687 -12614.7492 -236.8466 455621.9794 30.5291 31.0000 SMD 3416800 -19.1639 -9.82728 -29.0187 0 -0 15.8869 PRESSURE: 3416800 -11628.3 579.924 -168.063 579.924 -12101.7 12.5217 -159.259 28.261 -13059.1 GPRESSURE: 3416800 833.2 445.935 103.009 444.487 296.368 41.7058 187.645 225.037 -1054.43 PRESSAVG: 3416800 671.104 81.5095 -65.6909 81.5095 454.045 129.364 -48.1602 143.504 -1091.09 GPRESSAVG: 3416800 668.608 86.6158 -67.5688 67.9646 452.273 126.056 -47.0011 155.405 -1091.41 ENERGY: 3416800 6332.5571 12200.5646 4972.1121 248.5738 -113282.1063 1204.8997 3.3282 0.0000 35177.6833 -53142.3876 308.2050 -88320.0709 -52959.7423 308.6124 -12263.0262 25.0470 454906.9334 11.3537 9.8233 SMD 3416900 -19.144 -9.90772 -29.1016 0 -0 21.583 PRESSURE: 3416900 -10977.7 -256.504 -104.437 -256.504 -11958 10.3214 -108.961 18.4142 -12887 GPRESSURE: 3416900 1114.06 -242.016 66.0216 -185.518 344.521 7.21458 -6.02225 109.162 -964.958 PRESSAVG: 3416900 766.253 16.1575 -131.612 16.1575 315.177 162.942 -131.497 175.495 -1006.5 GPRESSAVG: 3416900 757.229 8.12464 -134.566 33.1562 316.327 159.659 -135.152 177.304 -1009.7 ENERGY: 3416900 6360.7647 12368.3794 5004.9508 253.0161 -113195.5127 1081.7658 1.5527 0.0000 34993.0101 -53132.0731 306.5870 -88125.0832 -52945.0264 308.5552 -11940.9150 164.5420 455591.9480 24.9760 21.2849 SMD 3417000 -19.2552 -9.86663 -29.4576 0 -0 46.2483 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3417000 -11774 -49.2876 181.2 -49.2876 -12335.3 459.437 180.387 458.994 -13102.3 GPRESSURE: 3417000 304.794 91.4716 104.244 122.451 31.4672 399.467 17.1918 310.666 -1187.04 PRESSAVG: 3417000 671.897 50.72 -92.7883 50.72 358.631 210.589 -92.4035 213.897 -1045.66 GPRESSAVG: 3417000 678.369 63.8545 -96.7603 48.7323 355.366 213.409 -95.5335 192.794 -1046.32 TIMING: 3417000 CPU: 79517.6, 0.0232241/step Wall: 79517.6, 0.0232241/step, 16.6633 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3417000 6321.5952 12208.1744 5017.5731 243.8577 -112928.8515 822.1418 2.1008 0.0000 35101.3584 -53212.0502 307.5363 -88313.4085 -53021.9960 308.1017 -12403.8472 -283.5925 456573.2259 -5.0454 -4.1945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3417000 WRITING COORDINATES TO DCD FILE AT STEP 3417000 WRITING COORDINATES TO RESTART FILE AT STEP 3417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3417000 FINISHED WRITING RESTART VELOCITIES SMD 3417100 -19.1345 -9.71071 -29.5721 0 -0 54.1322 PRESSURE: 3417100 -11072.5 118.458 251.261 118.458 -11311.6 498.462 234.462 496.487 -12367.1 GPRESSURE: 3417100 1091.41 -29.9059 -71.0476 54.2747 891.961 186.247 103.649 328.054 -602.793 PRESSAVG: 3417100 562.937 -14.5809 -21.7343 -14.5809 498.864 126.81 -26.9189 127.607 -1067.71 GPRESSAVG: 3417100 564.519 -14.1754 -22.6777 -33.8263 492.959 121.927 -23.9893 138.918 -1062.21 ENERGY: 3417100 6363.5529 12234.1608 5019.4410 258.3454 -113376.9139 1225.4199 3.6194 0.0000 35121.8115 -53150.5631 307.7155 -88272.3746 -52968.6711 308.2067 -11583.7299 460.1928 454489.1141 -1.9688 -1.5759 SMD 3417200 -19.4858 -9.32178 -29.5736 0 -0 54.1676 PRESSURE: 3417200 -11822.5 -117.784 151.274 -117.784 -11531.1 516.113 118.785 511.34 -13192 GPRESSURE: 3417200 505.958 34.396 -60.8441 -56.7567 556.637 435.185 -114.442 337.032 -1425.09 PRESSAVG: 3417200 570.805 -70.775 4.08551 -70.775 532.419 76.1457 -26.1098 72.0467 -1055.34 GPRESSAVG: 3417200 573.43 -81.9767 13.6414 -53.4574 533.435 86.8843 -19.4543 73.1627 -1049.04 ENERGY: 3417200 6311.7618 12212.3843 5039.5772 241.3824 -113426.7262 1168.0588 3.2941 0.0000 35222.4891 -53227.7785 308.5975 -88450.2675 -53038.5408 308.5447 -12181.8783 -120.8317 454437.7877 15.9611 19.2762 SMD 3417300 -19.6389 -9.01649 -29.2989 0 -0 35.0091 PRESSURE: 3417300 -11782.2 -28.8927 -47.0487 -28.8927 -11538 552.659 -60.0671 558.081 -13476.1 GPRESSURE: 3417300 545.074 18.151 -225.244 8.28722 426.992 266.733 -183.091 300.486 -1280.49 PRESSAVG: 3417300 605.918 -13.8418 -178.648 -13.8418 508.023 176.535 -198.415 175.053 -1075.45 GPRESSAVG: 3417300 611.411 -4.53887 -186.608 -21.592 504.816 175.122 -202.509 171.315 -1076.31 ENERGY: 3417300 6322.9797 12254.3818 5041.9188 245.8496 -113118.1767 946.0310 2.9682 0.0000 35103.8847 -53200.1630 307.5584 -88304.0476 -53011.3918 307.4569 -12265.4375 -102.8069 455307.7460 12.8308 13.3054 SMD 3417400 -20.0098 -8.58365 -29.2305 0 -0 30.1906 PRESSURE: 3417400 -11993.4 -491.908 258.286 -491.908 -11984.7 387.295 240.697 390.399 -13388.3 GPRESSURE: 3417400 352.108 -161.274 231.828 -190.002 226.29 257.584 15.9942 132.193 -1099.68 PRESSAVG: 3417400 561.664 -70.2918 56.375 -70.2918 330.04 170.224 42.9774 173.957 -995.924 GPRESSAVG: 3417400 556.118 -73.4603 55.3707 -51.0973 338.053 170.254 48.4171 174.175 -1000.75 ENERGY: 3417400 6358.8578 12310.4287 5066.0143 260.8126 -112829.8353 844.6749 1.2932 0.0000 34860.2000 -53127.5538 305.4234 -87987.7538 -52941.3125 307.9961 -12455.4699 -173.7589 455734.3794 -34.7399 -35.5252 SMD 3417500 -19.8818 -8.99252 -29.6772 0 -0 61.1572 PRESSURE: 3417500 -12026 105.652 32.1707 105.652 -12416.2 98.5027 11.9329 103.756 -13398 GPRESSURE: 3417500 525.117 95.0846 139.052 121.527 -102.362 77.8096 64.4567 49.0157 -1095.77 PRESSAVG: 3417500 543.925 -74.6671 18.7549 -74.6671 447.503 155.103 -0.880965 160.305 -960.926 GPRESSAVG: 3417500 535.589 -79.2008 24.8249 -83.2591 449.459 154.969 -9.58301 160.26 -959.367 ENERGY: 3417500 6378.6113 12147.2823 4969.7055 235.9618 -113115.6502 1050.6619 1.7661 0.0000 35091.6384 -53240.0230 307.4511 -88331.6615 -53056.6590 307.6718 -12613.3854 -224.3394 455316.8391 10.1672 8.5605 SMD 3417600 -19.3986 -9.42037 -29.6109 0 -0 56.479 PRESSURE: 3417600 -12107.7 -126.292 144.004 -126.292 -11710.8 -23.6244 137.212 -16.0862 -13545.1 GPRESSURE: 3417600 548.801 27.2033 154.517 -13.629 143.523 34.8353 171.541 -185.836 -1177.2 PRESSAVG: 3417600 579.162 43.9085 49.3382 43.9085 497.243 -60.8693 35.5241 -53.8864 -998.798 GPRESSAVG: 3417600 581.09 52.5875 48.6214 32.8647 495.203 -69.4278 39.3136 -60.8309 -1001.2 ENERGY: 3417600 6367.0960 12371.3986 4983.2762 248.2081 -113538.4832 1273.6049 2.2952 0.0000 34959.8136 -53332.7906 306.2961 -88292.6042 -53149.6666 308.1688 -12454.5388 -161.6241 456010.6083 25.8691 25.0329 SMD 3417700 -18.9793 -9.70319 -29.2753 0 -0 33.0933 PRESSURE: 3417700 -11680.8 2.38996 -26.3454 2.38996 -11651.3 -26.3867 -37.083 -14.5561 -13215.1 GPRESSURE: 3417700 591.072 38.9341 -112.264 100.686 324.33 55.171 -113.643 -149.924 -1043.56 PRESSAVG: 3417700 636.803 63.2057 128.362 63.2057 404.538 5.85383 120.111 16.9651 -1085.36 GPRESSAVG: 3417700 634 65.2833 126.839 67.2532 403.654 20.781 113.477 13.1669 -1087.85 ENERGY: 3417700 6311.9990 12287.8197 4976.6985 240.5783 -113232.5638 1097.2250 1.9701 0.0000 35065.0169 -53251.2565 307.2179 -88316.2734 -53064.5927 307.9249 -12182.4106 -42.7179 456016.4692 -14.6720 -16.7305 SMD 3417800 -18.8349 -9.68765 -29.3253 0 -0 36.494 PRESSURE: 3417800 -11737.3 226.662 480.915 226.662 -11139.9 201.586 469.645 221.492 -12946.5 GPRESSURE: 3417800 539.768 182.139 294.23 193.422 785.54 159.238 300.436 18.7992 -974.578 PRESSAVG: 3417800 461.627 107.261 110.016 107.261 442.04 79.509 97.2537 94.0573 -1002.29 GPRESSAVG: 3417800 457.481 96.5606 104.208 107.855 454.858 68.7411 103.873 97.7744 -1004.92 ENERGY: 3417800 6324.6821 12354.4375 4996.3121 241.3908 -113385.4893 1149.9490 1.9432 0.0000 35082.8013 -53233.9733 307.3737 -88316.7746 -53048.1170 307.8262 -11941.2236 116.9100 455922.3470 -32.8733 -30.8593 SMD 3417900 -19.1225 -9.43628 -29.3322 0 -0 36.9088 PRESSURE: 3417900 -11744.1 450.641 350.491 450.641 -11842.6 185.268 346.975 204.495 -13418.8 GPRESSURE: 3417900 451.972 661.584 227.317 528.231 118.184 172.115 225.447 208.873 -1324.25 PRESSAVG: 3417900 592.595 54.5697 123.149 54.5697 558.557 27.5254 114.717 47.3191 -1038.03 GPRESSAVG: 3417900 602.907 63.8649 132.986 57.093 549.448 30.3271 115.497 50.2203 -1034.24 ENERGY: 3417900 6380.0681 12300.0777 4966.7267 263.8823 -113269.2091 1025.2773 1.6650 0.0000 35175.7101 -53155.8019 308.1877 -88331.5120 -52975.6864 309.1697 -12335.2003 -251.3641 455986.3865 37.7074 39.3716 SMD 3418000 -19.2947 -9.15035 -29.1179 0 -0 21.9474 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3418000 -11859.8 14.8777 151.194 14.8777 -11399.6 240.522 155.764 259.28 -13310.8 GPRESSURE: 3418000 546.603 -43.3152 228.337 144.378 759.436 216.426 98.6609 132.595 -1056.23 PRESSAVG: 3418000 652.358 114.047 90.0806 114.047 416.69 134.829 93.0075 153.502 -986.608 GPRESSAVG: 3418000 655.155 103.983 93.3372 121.684 417.048 133.74 84.3426 151.256 -985.376 TIMING: 3418000 CPU: 79540.9, 0.0232277/step Wall: 79540.9, 0.0232277/step, 16.6595 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3418000 6359.5003 12236.8727 5008.8421 242.1225 -113320.7568 1242.9948 1.9205 0.0000 35020.5294 -53207.9746 306.8281 -88228.5039 -53026.5048 308.3295 -12190.0579 83.2687 456413.0677 27.4800 28.9424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3418000 WRITING COORDINATES TO DCD FILE AT STEP 3418000 WRITING COORDINATES TO RESTART FILE AT STEP 3418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3418000 FINISHED WRITING RESTART VELOCITIES SMD 3418100 -19.3332 -9.43701 -29.1708 0 -0 25.5557 PRESSURE: 3418100 -11822.2 -73.0453 -40.4164 -73.0453 -11864.5 -37.2142 -36.9535 -22.9644 -13597.5 GPRESSURE: 3418100 381.366 -128.385 -69.4472 -14.6426 405.933 -128.058 -29.9374 -228.928 -1484.24 PRESSAVG: 3418100 512.352 37.1752 138.751 37.1752 528.188 29.969 141.987 47.0455 -1137.32 GPRESSAVG: 3418100 510.294 37.8148 134.814 30.1476 527.251 22.8577 142.846 54.0045 -1143.46 ENERGY: 3418100 6296.3769 12263.8909 4983.1142 248.0865 -113195.8173 1028.9012 1.0524 0.0000 35091.7988 -53282.5963 307.4525 -88374.3951 -53095.9216 307.6072 -12428.0717 -232.3120 457497.9788 -32.2612 -35.3064 SMD 3418200 -19.0113 -9.73143 -29.3415 0 -0 37.348 PRESSURE: 3418200 -12165.7 -156.231 -292.398 -156.231 -12148.5 -205.231 -290.914 -191.807 -13095.1 GPRESSURE: 3418200 298.149 -72.2748 -240.64 -129.996 458.036 -302.383 108.625 -151.382 -1098.8 PRESSAVG: 3418200 548.906 -40.4279 99.4501 -40.4279 475.917 -46.7624 102.124 -30.0196 -1033.29 GPRESSAVG: 3418200 543.491 -44.4416 103.629 -39.1497 483.682 -38.8181 100.009 -34.887 -1037.95 ENERGY: 3418200 6405.3146 12219.6587 4982.9826 242.9574 -113527.7983 1292.7915 0.9801 0.0000 35121.7035 -53261.4100 307.7145 -88383.1135 -53076.7641 308.4477 -12469.7653 -114.2053 457046.9760 -2.8238 -3.5926 SMD 3418300 -18.9955 -9.92698 -29.2093 0 -0 28.0902 PRESSURE: 3418300 -12328.3 -54.8036 -77.0028 -54.8036 -12514.5 -245.001 -74.013 -235.845 -13339.8 GPRESSURE: 3418300 69.5482 142.546 -135.687 91.0327 187.322 -317.608 62.8117 -261.358 -1174.64 PRESSAVG: 3418300 509.521 10.5366 69.5239 10.5366 530.829 -47.7635 72.5466 -39.1274 -981.573 GPRESSAVG: 3418300 509.456 14.819 57.7842 14.1034 519.528 -50.3992 73.7164 -42.0142 -975.363 ENERGY: 3418300 6372.2295 12211.2295 5009.3098 250.2012 -113590.8270 1320.2819 1.5841 0.0000 35183.4244 -53242.5665 308.2553 -88425.9908 -53048.8801 307.9155 -12727.5517 -305.9222 456781.8645 19.5921 17.8740 SMD 3418400 -19.3184 -9.96881 -29.2904 0 -0 33.6523 PRESSURE: 3418400 -11381.9 368.51 -155.113 368.51 -11471.8 -347.526 -147.538 -341.109 -13403.4 GPRESSURE: 3418400 753.827 327.023 -29.5484 125.606 832.729 -422.446 -99.5542 -400.722 -1116.82 PRESSAVG: 3418400 626.553 106.713 -5.99883 106.713 576.388 -18.2308 -4.98463 -8.29893 -1143.63 GPRESSAVG: 3418400 627.501 107.112 -7.291 100.468 570.475 -24.7017 -0.593012 -4.81456 -1144.59 ENERGY: 3418400 6395.7511 12172.9405 5038.0191 247.2021 -113543.4663 1291.5443 0.7146 0.0000 35130.6790 -53266.6154 307.7932 -88397.2945 -53078.3616 308.1327 -12085.7245 156.5788 456064.0005 19.7699 17.7971 SMD 3418500 -19.3121 -9.60518 -28.9232 0 -0 8.07253 PRESSURE: 3418500 -10984.5 203.167 -168.276 203.167 -11170.7 10.5521 -172.971 14.3453 -12537.8 GPRESSURE: 3418500 820.744 56.9567 -73.0422 4.36711 795.224 -107.39 -26.1991 -120.561 -818.398 PRESSAVG: 3418500 535.427 94.6262 42.4226 94.6262 529.594 15.6019 42.9686 18.8245 -1059.09 GPRESSAVG: 3418500 531.97 97.4799 43.9067 96.2977 530.467 19.1857 42.6186 13.2486 -1052.83 ENERGY: 3418500 6322.9456 12183.9381 5015.5793 243.6706 -113353.9725 1243.6570 0.5870 0.0000 35093.8573 -53249.7376 307.4706 -88343.5949 -53059.6982 308.6309 -11564.3197 265.8568 456442.9217 1.9780 3.2031 SMD 3418600 -19.0605 -9.63649 -28.9216 0 -0 7.89398 PRESSURE: 3418600 -10994.5 134.198 -226.507 134.198 -11417.4 169.362 -221.577 169.755 -13304.8 GPRESSURE: 3418600 790.842 243.695 -124.218 194.513 439.318 38.2475 -171.592 -131.826 -1402.92 PRESSAVG: 3418600 655.73 101.618 -81.4945 101.618 459.529 45.5864 -81.0889 50.6928 -1221.59 GPRESSAVG: 3418600 663.172 101.023 -74.4806 101.363 468.867 45.0106 -77.1814 58.1545 -1223.61 ENERGY: 3418600 6366.3889 12129.3552 4984.6407 243.3006 -113619.6963 1306.7588 0.6108 0.0000 35358.5733 -53230.0681 309.7898 -88588.6414 -53042.8131 308.4093 -11905.5670 -57.5862 456233.8238 -35.4436 -30.5236 SMD 3418700 -19.1814 -9.73076 -29.0703 0 -0 18.1573 PRESSURE: 3418700 -11494.6 -229.824 -210.649 -229.824 -11342.3 -184.18 -220.546 -184.652 -13343.8 GPRESSURE: 3418700 741.364 31.2595 -264.93 -27.9032 609.433 -48.019 -187.986 -109.282 -1231.03 PRESSAVG: 3418700 721.084 79.5778 21.2784 79.5778 577.7 30.4346 16.1144 33.2066 -1233.93 GPRESSAVG: 3418700 735.639 74.9775 20.8526 76.1529 578.512 32.547 13.534 32.6976 -1230.61 ENERGY: 3418700 6346.2469 12156.9878 4912.0265 256.2497 -113678.3508 1498.9480 0.3976 0.0000 35228.2357 -53279.2586 308.6479 -88507.4943 -53098.2409 308.4013 -12060.2218 39.9219 455926.8989 21.6168 27.8480 SMD 3418800 -19.1648 -9.97641 -29.2645 0 -0 31.5766 PRESSURE: 3418800 -12306.2 218.679 -92.3681 218.679 -11847.6 147.472 -85.511 150.021 -13272.2 GPRESSURE: 3418800 220.903 22.6904 -118.361 220.742 663.184 229.032 -0.77381 16.4721 -1256.9 PRESSAVG: 3418800 637.364 64.3663 -16.7832 64.3663 527.036 64.5687 -14.0774 63.2362 -1109.91 GPRESSAVG: 3418800 625.861 66.9011 -16.599 64.417 529.727 73.1288 -12.1791 60.0228 -1116.98 ENERGY: 3418800 6378.2224 12282.7691 4924.6224 248.4335 -113542.0290 1325.8772 0.5259 0.0000 35138.0548 -53243.5237 307.8578 -88381.5785 -53062.0000 308.5257 -12475.3196 -124.2726 456673.9429 18.1635 12.8694 SMD 3418900 -19.1914 -10.0218 -29.0636 0 -0 17.5516 PRESSURE: 3418900 -11072.1 485.912 107.242 485.912 -11617.1 129.125 102.035 132.833 -12861.8 GPRESSURE: 3418900 1456.21 223.743 236.873 257.575 893.671 242.275 209.196 -9.75369 -705.442 PRESSAVG: 3418900 573.022 149.434 16.0977 149.434 490.685 -1.17361 18.8804 3.02886 -1049.76 GPRESSAVG: 3418900 572.693 142.382 10.1093 149.784 484.748 -2.11491 22.5687 9.09859 -1049.94 ENERGY: 3418900 6322.6099 12296.0407 4940.3782 254.0522 -113382.8947 1192.5688 1.1678 0.0000 35206.0317 -53170.0454 308.4534 -88376.0771 -52985.0242 308.3432 -11850.3492 548.1447 455553.1123 4.6497 2.5014 SMD 3419000 -19.0524 -9.78234 -28.8059 0 0 -0.424239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3419000 -11714.5 518.136 -77.6434 518.136 -12279.7 -83.6016 -81.4509 -75.8428 -13193.6 GPRESSURE: 3419000 554.053 387.151 -56.3329 381.493 140.66 102.037 131.993 75.4465 -1229.87 PRESSAVG: 3419000 618.334 105.621 36.3643 105.621 328.955 6.09583 30.7729 13.3586 -1024.16 GPRESSAVG: 3419000 612.366 98.9831 42.4305 105.7 329.831 2.12657 22.5279 15.8717 -1025.36 TIMING: 3419000 CPU: 79564.1, 0.0232901/step Wall: 79564.1, 0.0232901/step, 16.6977 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3419000 6294.0525 12244.2354 5000.3602 258.4730 -113459.8796 1285.2357 1.8105 0.0000 35131.9914 -53243.7208 307.8047 -88375.7122 -53053.2135 307.9893 -12395.9545 -178.3867 455591.9329 -25.6231 -27.7195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3419000 WRITING COORDINATES TO DCD FILE AT STEP 3419000 WRITING COORDINATES TO RESTART FILE AT STEP 3419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3419000 FINISHED WRITING RESTART VELOCITIES SMD 3419100 -18.9845 -9.75279 -28.9623 0 -0 10.374 PRESSURE: 3419100 -11665.2 712.936 -56.3556 712.936 -11574 -174.423 -66.3162 -184.275 -12767.6 GPRESSURE: 3419100 605.133 424.665 -73.4064 435.393 517.188 -19.0086 -225.139 -36.4839 -951.677 PRESSAVG: 3419100 691.019 151.355 109.997 151.355 512.814 -1.549 102.822 -2.31081 -1093.46 GPRESSAVG: 3419100 690.236 168.413 110.94 147.887 507.683 -1.63234 106.77 -16.6797 -1091.31 ENERGY: 3419100 6328.1339 12317.4607 5019.3698 249.4293 -113510.4131 1216.5503 1.6139 0.0000 35119.1581 -53258.6970 307.6922 -88377.8552 -53070.4895 308.0814 -12002.2598 56.8812 456005.5095 36.7904 35.5363 SMD 3419200 -18.7637 -9.59456 -29.1274 0 -0 21.7768 PRESSURE: 3419200 -11532.8 247.432 83.2469 247.432 -11364 -93.7739 75.3646 -100.825 -12747.8 GPRESSURE: 3419200 494.682 -86.1713 -16.363 17.6176 588.189 60.5904 58.5293 11.838 -1023.05 PRESSAVG: 3419200 611.69 178.412 60.9033 178.412 432.608 -66.2042 50.1732 -71.5994 -1111.05 GPRESSAVG: 3419200 621.124 176.843 59.1779 179.735 432.959 -77.013 47.4064 -59.8232 -1107.88 ENERGY: 3419200 6346.7485 12167.4966 4982.5211 247.7397 -113334.6149 1124.6646 1.3079 0.0000 35206.4180 -53257.7185 308.4567 -88464.1365 -53075.2834 307.3383 -11881.5158 19.9403 456146.5953 -22.2498 -17.9311 SMD 3419300 -18.4254 -9.88526 -29.5918 0 -0 53.968 PRESSURE: 3419300 -11385.5 188.418 -3.3098 188.418 -11631.4 -148.452 -13.9619 -142.191 -12789.3 GPRESSURE: 3419300 905.946 57.5701 -35.151 -37.4149 697.099 -34.8098 -49.0839 -26.3263 -1011.86 PRESSAVG: 3419300 567.102 183.579 68.0899 183.579 375.201 -97.5898 59.4229 -98.5564 -995.493 GPRESSAVG: 3419300 562.702 182.049 70.1301 181.317 389.185 -90.4584 62.9342 -97.3909 -993.028 ENERGY: 3419300 6344.0638 12221.6740 5014.1181 256.5225 -113441.4829 1378.3485 0.9201 0.0000 34932.1456 -53293.6903 306.0537 -88225.8359 -53114.4458 307.4986 -11935.3939 197.0603 455787.6338 -17.7300 -13.7136 SMD 3419400 -18.8259 -10.0309 -29.6739 0 -0 59.6083 PRESSURE: 3419400 -11326.1 298.474 -130.758 298.474 -11516.8 144.957 -134.658 144.429 -12546.8 GPRESSURE: 3419400 896.127 -74.0553 -123.928 152.561 621.415 103.311 21.805 -18.1932 -723.719 PRESSAVG: 3419400 649.726 21.8566 20.753 21.8566 447.229 -1.50245 13.8016 1.09071 -1103.15 GPRESSAVG: 3419400 650.57 27.956 20.0467 31.2302 437.374 -9.39443 6.00537 -5.10102 -1103.98 ENERGY: 3419400 6299.7863 12197.4987 5018.7652 260.4938 -113317.8959 1201.2627 0.7091 0.0000 34955.3289 -53384.0512 306.2569 -88339.3800 -53200.8522 307.0051 -11796.5567 264.6080 456780.6495 -2.0646 -5.3451 SMD 3419500 -18.8755 -10.1117 -29.8453 0 -0 71.4426 PRESSURE: 3419500 -11467.3 52.5661 -124.739 52.5661 -11939.7 -112.899 -127.377 -111.978 -13018 GPRESSURE: 3419500 982.069 65.0542 -250.967 168.654 331.298 30.8525 -25.9946 23.2173 -1084.16 PRESSAVG: 3419500 699.697 98.5742 -21.9101 98.5742 351.734 -103.508 -24.6154 -103.774 -1062.94 GPRESSAVG: 3419500 701.925 105.443 -28.1086 93.2679 354.142 -90.4504 -13.6353 -112.717 -1064.01 ENERGY: 3419500 6288.8680 12231.6258 5065.7987 238.9444 -113613.4116 1460.1655 0.3532 0.0000 34987.1877 -53340.4683 306.5360 -88327.6560 -53155.2540 307.8291 -12141.6764 76.4032 456428.3655 -3.8376 -2.6468 SMD 3419600 -19.166 -9.99992 -29.5543 0 -0 51.1606 PRESSURE: 3419600 -11472.4 -10.508 -175.27 -10.508 -12156 -300.257 -179.96 -299.491 -12912.5 GPRESSURE: 3419600 885.731 116.06 -140.811 -13.3732 548.626 -171.53 -69.4955 -199.146 -655.607 PRESSAVG: 3419600 627.403 46.0459 -63.1906 46.0459 480.712 -190.014 -66.4987 -188.546 -1013.88 GPRESSAVG: 3419600 620.074 37.6315 -55.6135 41.015 476.164 -188.061 -71.3334 -172.781 -1007.86 ENERGY: 3419600 6342.5666 12351.5234 5091.6179 267.3495 -113653.7714 1351.2728 0.9081 0.0000 34985.3316 -53263.2016 306.5197 -88248.5331 -53079.2251 307.1018 -12180.3079 259.5833 455991.7029 31.4125 29.4577 SMD 3419700 -19.4182 -9.87692 -29.195 0 -0 26.1229 PRESSURE: 3419700 -11598.9 -182.684 -0.500991 -182.684 -12014.1 -115.414 -6.51164 -113.943 -12933.1 GPRESSURE: 3419700 584.039 -84.3419 -7.85358 -8.19989 582.73 -151.361 13.7838 7.67745 -817.125 PRESSAVG: 3419700 646.729 44.1145 -35.6964 44.1145 398.678 -122.158 -42.187 -119.698 -1050.11 GPRESSAVG: 3419700 642.695 33.5585 -32.7763 55.1829 401.626 -127.612 -40.6194 -124.694 -1055.9 ENERGY: 3419700 6390.1493 12250.4095 4971.4459 250.8679 -113681.4974 1509.1229 1.1348 0.0000 35109.9077 -53198.4595 307.6112 -88308.3672 -53009.3492 308.1597 -12182.0400 116.5479 456359.7417 -1.5671 -3.8583 SMD 3419800 -19.648 -9.50495 -29.1407 0 -0 22.2794 PRESSURE: 3419800 -11602.8 225.752 -9.83199 225.752 -11905.7 68.5913 -4.93192 69.8442 -13442.2 GPRESSURE: 3419800 326.703 68.4374 -55.6599 210.692 292.565 122.49 -77.7208 80.8792 -1425.24 PRESSAVG: 3419800 608.757 98.3427 -8.86653 98.3427 393.637 -10.424 -11.0065 -13.2271 -1092.45 GPRESSAVG: 3419800 609.331 107.119 -15.0735 84.3308 394.828 -17.6643 -14.9341 -0.281715 -1084.74 ENERGY: 3419800 6397.6233 12335.5045 4967.5942 253.6948 -113394.4311 1164.2511 1.3432 0.0000 35141.5474 -53132.8726 307.8884 -88274.4200 -52952.0331 308.0280 -12316.8898 -268.6565 456547.2651 -30.0193 -26.8604 SMD 3419900 -19.4171 -9.29144 -29.0674 0 -0 17.1167 PRESSURE: 3419900 -11738.8 -135.18 -44.6263 -135.18 -11731.1 4.78742 -52.6056 -3.93806 -13535.7 GPRESSURE: 3419900 261.767 16.2435 143.143 -61.7685 252.343 -53.3388 94.4244 150.211 -1309.94 PRESSAVG: 3419900 651.552 -38.8887 -72.592 -38.8887 457.014 -4.61422 -80.0978 -9.20473 -1005.29 GPRESSAVG: 3419900 653.301 -32.7398 -74.1696 -37.2836 452.925 11.135 -75.1613 -16.0684 -1006.08 ENERGY: 3419900 6436.2841 12270.1044 5018.6403 255.7905 -113415.3977 1269.2960 1.8324 0.0000 35045.2586 -53118.1915 307.0448 -88163.4501 -52931.3331 308.5902 -12335.1842 -265.2778 457332.6797 34.4255 33.3815 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3420000 -19.2048 -9.56884 -29.3458 0 -0 36.3902 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3420000 -11508.7 161.537 -166.112 161.537 -11619.8 -237.273 -163.538 -237.179 -13733.6 GPRESSURE: 3420000 569.104 86.8922 -189.167 22.3976 511.072 -159.218 -104.788 -29.3896 -1458.04 PRESSAVG: 3420000 558.396 8.71897 6.27539 8.71897 489.027 14.3615 2.59251 13.7905 -1059.74 GPRESSAVG: 3420000 558.192 -3.94939 6.86201 16.5516 498.669 11.3747 -0.0635064 9.01854 -1063.44 TIMING: 3420000 CPU: 79587.4, 0.0232779/step Wall: 79587.4, 0.0232779/step, 16.6825 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420000 6420.1000 12322.7923 5002.6798 249.9625 -113507.0450 1354.1596 1.2442 0.0000 35006.8181 -53149.2886 306.7080 -88156.1067 -52958.9306 308.0155 -12287.3781 -125.9560 456911.1348 -4.1047 -2.1919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3420000 WRITING COORDINATES TO DCD FILE AT STEP 3420000 WRITING COORDINATES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART VELOCITIES SMD 3420100 -19.3103 -9.72344 -29.46 0 -0 44.26 PRESSURE: 3420100 -11653.6 -154.476 -58.3283 -154.476 -11405.2 -268.396 -59.3702 -266.314 -12420.4 GPRESSURE: 3420100 768.682 -24.8567 -43.0305 -34.9022 940.157 -51.9546 -168.644 -91.6961 -734.613 PRESSAVG: 3420100 559.007 -0.622847 54.758 -0.622848 510.066 -117.734 59.2893 -116.597 -1078.55 GPRESSAVG: 3420100 570.509 6.4142 64.1184 -5.06675 503.11 -115.481 53.67 -106.571 -1082.82 ENERGY: 3420100 6463.3408 12448.7680 4992.4179 237.5131 -113848.4533 1588.8578 1.1335 0.0000 35081.3537 -53035.0683 307.3610 -88116.4220 -52852.4701 308.6084 -11826.3776 324.7421 455721.0633 -3.1583 -3.0687 SMD 3420200 -19.2316 -9.73269 -29.565 0 -0 51.481 PRESSURE: 3420200 -12375.6 -94.337 117.845 -94.337 -12202.4 -166.597 122.856 -169.512 -12822.8 GPRESSURE: 3420200 133.179 27.4319 81.2483 -176.657 121.002 -240.853 262.675 -179.136 -1188.13 PRESSAVG: 3420200 490.151 -50.0869 -10.5148 -50.0869 464.162 -57.2606 -6.61116 -59.0229 -928.156 GPRESSAVG: 3420200 491.256 -48.9041 -19.0649 -45.2338 458.324 -66.0241 -1.23805 -67.8537 -938.236 ENERGY: 3420200 6389.2175 12468.7400 4982.3191 267.8727 -113193.9273 1068.5649 0.9524 0.0000 35026.4659 -52989.7948 306.8801 -88016.2607 -52805.0429 308.5012 -12466.9598 -311.3163 457830.9464 8.7190 3.7815 LDB: ============= START OF LOAD BALANCING ============== 79636.5 LDB: ============== END OF LOAD BALANCING =============== 79636.5 SMD 3420300 -18.7286 -9.86089 -29.0142 0 -0 13.1466 PRESSURE: 3420300 -11449.1 -48.0686 62.894 -48.0686 -11693.1 -102.861 67.1938 -107.188 -12458.1 GPRESSURE: 3420300 973.405 -11.0883 188.878 232.006 804.852 21.2503 287.289 -183.434 -448.93 PRESSAVG: 3420300 535.421 -79.7901 30.6879 -79.7901 400.353 0.177719 32.3111 -1.0185 -989.514 GPRESSAVG: 3420300 529.967 -65.4417 30.5516 -83.245 410.804 12.5134 32.4132 -5.42871 -981.075 ENERGY: 3420300 6378.5166 12347.4897 4968.7885 258.7197 -113716.0665 1506.7338 1.0668 0.0000 35174.8178 -53079.9335 308.1799 -88254.7513 -52893.6459 308.4903 -11866.7502 443.1091 456834.3775 -17.9134 -13.4346 LDB: ============= START OF LOAD BALANCING ============== 79638.9 LDB: TIME 79638.9 LOAD: AVG 1.53523 MAX 1.58845 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25346 LDB: TIME 79638.9 LOAD: AVG 1.53523 MAX 1.58845 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25346 LDB: ============== END OF LOAD BALANCING =============== 79638.9 SMD 3420400 -18.56 -9.76864 -29.1646 0 -0 23.5267 PRESSURE: 3420400 -11021.9 419.721 226.632 419.721 -11501.2 -171.124 219.449 -175.662 -12568.9 GPRESSURE: 3420400 1237.29 257.648 185.722 257.495 803.007 -60.674 512.735 -174.52 -478.605 PRESSAVG: 3420400 575.24 -9.59659 32.1084 -9.59659 407.085 -15.3334 32.4159 -25.0907 -1002.96 GPRESSAVG: 3420400 579.214 -30.9888 24.1204 -2.64461 404.241 -21.8323 31.8438 -21.4382 -997.835 ENERGY: 3420400 6365.0499 12292.2935 4979.9905 239.9014 -113702.4987 1553.7471 0.9499 0.0000 35189.1039 -53081.4624 308.3050 -88270.5663 -52897.6430 308.5309 -11697.3424 520.5653 457019.2626 -6.8785 -4.7936 SMD 3420500 -18.6578 -10.0833 -29.4057 0 -0 40.2097 PRESSURE: 3420500 -12146.9 93.0407 236.914 93.0407 -11610.9 0.852529 230.324 -6.04197 -13017.1 GPRESSURE: 3420500 391.049 -3.05846 259.935 167.167 624.248 -38.4953 252.564 -37.8123 -1002.44 PRESSAVG: 3420500 702.515 57.5583 92.0552 57.5583 387.89 63.8254 87.4224 56.7967 -1116.3 GPRESSAVG: 3420500 694.876 52.3553 97.3663 49.7897 389.361 51.4706 88.8441 63.9906 -1116.81 ENERGY: 3420500 6360.2862 12422.9095 4959.1900 241.5502 -113795.9093 1447.8765 1.0692 0.0000 35324.0359 -53038.9919 309.4872 -88363.0279 -52851.8612 308.9212 -12258.3072 4.2848 457080.7952 -8.6310 -10.8591 SMD 3420600 -18.3908 -10.0302 -29.7767 0 -0 65.9154 PRESSURE: 3420600 -12258.8 -359.896 243.95 -359.896 -11766.9 57.9662 238.53 65.2642 -12790.2 GPRESSURE: 3420600 343.201 -173.93 170.625 -290.925 406.108 315.593 93.7794 -122.747 -1141.34 PRESSAVG: 3420600 624.973 -20.3595 148.863 -20.3595 502.963 13.7292 142.799 16.4399 -1103.45 GPRESSAVG: 3420600 623.525 -15.6115 146.205 -13.9559 497.492 21.0576 137.118 4.95272 -1100.79 ENERGY: 3420600 6462.7822 12503.5013 5048.1299 240.3770 -113630.1038 1269.1754 2.3804 0.0000 35080.4081 -53023.3495 307.3527 -88103.7576 -52838.3371 309.8047 -12271.9957 -130.6767 456817.8030 8.1608 6.7432 SMD 3420700 -18.9041 -9.66825 -29.6918 0 -0 59.9458 PRESSURE: 3420700 -11737.3 -63.6118 572.822 -63.6118 -12010.7 -264.659 561.863 -263.021 -12799.9 GPRESSURE: 3420700 729.184 -42.9389 269.769 209.034 130.754 -215.309 264.475 -64.1761 -1125.62 PRESSAVG: 3420700 577.165 -78.8645 75.0311 -78.8645 532.966 7.41703 63.4881 12.9391 -1101.82 GPRESSAVG: 3420700 579.548 -66.6106 65.366 -88.5272 541.856 3.05691 68.1043 17.343 -1105.22 ENERGY: 3420700 6425.1437 12288.4550 5028.2569 222.4792 -113661.9027 1215.3239 1.4687 0.0000 35341.0090 -53139.7663 309.6359 -88480.7752 -52955.2351 309.2042 -12182.6427 -88.5606 457389.6630 2.7703 5.3952 SMD 3420800 -18.9268 -9.48163 -29.5796 0 -0 52.0845 PRESSURE: 3420800 -11773.7 -195.269 7.85068 -195.269 -11539 -286.907 -8.62601 -284.051 -12907.8 GPRESSURE: 3420800 572.537 50.1097 -31.7801 -67.5262 650.907 -29.4294 129.74 -137.998 -1025.33 PRESSAVG: 3420800 529.061 -54.6805 60.3213 -54.6805 518.873 -16.7545 45.2578 -14.4163 -1066.28 GPRESSAVG: 3420800 526.858 -60.9848 73.2461 -55.5343 514.185 -18.1705 55.3204 -6.04936 -1072.87 ENERGY: 3420800 6349.0371 12310.0484 5032.7120 239.2169 -113673.2767 1376.0143 1.1531 0.0000 35204.7629 -53160.3320 308.4422 -88365.0948 -52973.9770 308.9717 -12073.5191 66.0386 456729.9297 -6.1149 -10.6078 SMD 3420900 -19.1623 -9.66008 -29.7112 0 -0 61.1557 PRESSURE: 3420900 -11651.3 -77.5341 439.386 -77.5341 -11578.9 249.691 425.103 259.922 -13133.5 GPRESSURE: 3420900 512.144 -207.19 232.427 -111.668 509.698 84.2682 135.061 130.43 -1046.13 PRESSAVG: 3420900 517.668 59.589 42.4714 59.589 447.258 -3.58232 31.4503 6.89419 -1062.55 GPRESSAVG: 3420900 516.597 57.9801 47.9813 64.0601 450.437 6.72225 16.1812 -10.7339 -1057.79 ENERGY: 3420900 6367.3238 12252.8897 5018.7509 241.5734 -113543.1034 1295.1307 1.7161 0.0000 35238.7168 -53127.0020 308.7397 -88365.7188 -52943.1864 308.3183 -12121.2398 -8.0955 456098.2325 -32.5419 -30.2509 SMD 3421000 -19.2499 -10.1277 -29.8296 0 -0 69.3103 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3421000 WRITING COORDINATES TO RESTART FILE AT STEP 3421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3421000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3421000 -11421.2 -33.4747 78.7529 -33.4747 -11973 56.3636 73.3594 69.4301 -13207.7 GPRESSURE: 3421000 755.703 -128.322 -43.233 15.096 389.197 -51.6724 -179.24 46.7697 -1251.42 PRESSAVG: 3421000 615.113 50.5018 107.027 50.5018 526.722 44.625 92.5448 59.2943 -1121.24 GPRESSAVG: 3421000 618.365 43.4504 105.906 40.716 526.072 36.1666 84.0816 66.5618 -1123.6 TIMING: 3421000 CPU: 79610.9, 0.0234579/step Wall: 79610.9, 0.0234579/step, 16.805 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3421000 6360.0121 12319.3237 5015.7647 243.4526 -113521.3270 1316.5491 1.1940 0.0000 35147.7733 -53117.2574 307.9429 -88265.0307 -52931.3290 308.9267 -12200.6469 -35.5052 456105.4432 6.8653 6.9441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3421000 SMD 3421100 -18.9936 -10.0373 -29.7502 0 -0 63.7259 PRESSURE: 3421100 -11804.5 -20.133 -217.543 -20.133 -11782.2 -225.614 -216.885 -207.418 -12982.5 GPRESSURE: 3421100 576.481 120.444 50.9371 30.4169 528.509 -336.872 -58.1705 -197.8 -918.368 PRESSAVG: 3421100 717.594 27.3152 87.9599 27.3152 622.092 4.24779 85.1266 20.4758 -1250.75 GPRESSAVG: 3421100 717.814 35.1186 82.7912 26.8916 618.516 0.673826 91.0336 32.2146 -1250.09 ENERGY: 3421100 6411.9937 12192.0010 4948.0557 251.8401 -113362.9006 1239.7055 1.4930 0.0000 35192.4384 -53125.3732 308.3343 -88317.8116 -52934.3122 308.9775 -12189.7468 62.2073 456799.2857 29.6463 28.7453 SMD 3421200 -18.9675 -9.61969 -29.7364 0 -0 62.6947 PRESSURE: 3421200 -11404.1 398.782 170.926 398.782 -11636.6 39.4382 180.438 45.0557 -13156.5 GPRESSURE: 3421200 539.025 287.286 169.472 132.933 387.499 25.2663 328.237 -5.8446 -1361.88 PRESSAVG: 3421200 585.001 -62.0765 -81.3866 -62.0765 488.464 -10.6508 -74.338 1.50441 -1090.76 GPRESSAVG: 3421200 579.806 -68.2369 -75.3259 -53.3171 492.761 -5.41015 -72.1031 -7.35865 -1080.91 ENERGY: 3421200 6361.1563 12341.6870 5051.7659 249.8603 -113810.5348 1382.5631 0.9026 0.0000 35338.3712 -53084.2284 309.6128 -88422.5996 -52898.5156 308.9866 -12065.7502 -145.1173 457244.4550 -5.7646 -2.7817 SMD 3421300 -19.0016 -9.29118 -29.1148 0 -0 19.4421 PRESSURE: 3421300 -11645.1 59.6035 -10.0751 59.6035 -11847.7 -161.812 -12.26 -155.115 -13146.1 GPRESSURE: 3421300 575.993 34.5326 34.991 -272.716 405.713 -142.453 -58.2966 45.1316 -1155.76 PRESSAVG: 3421300 694.172 5.86121 76.5797 5.86121 475.865 35.3005 79.8488 39.4868 -1105.68 GPRESSAVG: 3421300 702.647 5.66575 78.3703 15.3143 477.42 37.2446 77.9843 49.9707 -1115.97 ENERGY: 3421300 6478.8375 12113.8657 5024.0307 270.3040 -113442.3748 1221.2859 0.8167 0.0000 35251.0425 -53082.1917 308.8477 -88333.2342 -52896.2196 308.5769 -12212.9736 -58.0184 456965.1033 21.4520 21.3655 SMD 3421400 -19.2321 -9.50464 -29.1205 0 -0 19.7667 PRESSURE: 3421400 -11944.9 -338.566 133.626 -338.566 -11598.9 -5.32223 122.436 2.01647 -13306.6 GPRESSURE: 3421400 625.777 -229.416 169.99 -310.769 579.655 -252.75 19.7115 -35.5792 -1346.65 PRESSAVG: 3421400 544.487 37.1845 155.647 37.1845 455.747 -94.7874 146.172 -88.5441 -1008.38 GPRESSAVG: 3421400 545.948 45.7627 143.51 31.67 448.922 -97.7478 148.996 -102.266 -1009.7 ENERGY: 3421400 6405.6658 12375.4676 4964.8594 248.4397 -113502.7393 1379.7875 1.4778 0.0000 35038.8146 -53088.2268 306.9883 -88127.0414 -52898.6746 308.1182 -12283.4539 -47.0716 457703.9659 -2.7150 -4.9441 SMD 3421500 -19.4016 -9.26467 -29.3391 0 -0 34.8887 PRESSURE: 3421500 -11770.3 -189.035 -146.36 -189.035 -11702.5 8.7642 -152.504 3.00167 -12872.1 GPRESSURE: 3421500 919.582 175.031 13.7517 88.043 282.222 -28.8687 0.618194 -143.598 -972.022 PRESSAVG: 3421500 546.504 53.0145 63.5735 53.0145 546.99 -7.79374 54.4134 -8.74811 -1065.8 GPRESSAVG: 3421500 551.344 48.7686 75.7905 52.9071 538.614 -11.9734 52.363 -7.98083 -1053.15 ENERGY: 3421500 6443.0817 12205.5652 4986.5572 241.4584 -113634.9974 1435.3972 1.6031 0.0000 35206.8447 -53114.4899 308.4605 -88321.3347 -52931.8136 308.2203 -12114.9914 76.5941 457086.2673 9.2300 12.2696 SMD 3421600 -19.1346 -9.72839 -29.7327 0 -0 62.1616 PRESSURE: 3421600 -11929.8 -65.6642 -29.8543 -65.6642 -11605.7 -10.2868 -36.4962 -14.4619 -12596.7 GPRESSURE: 3421600 368.36 -84.2585 58.2523 159.437 553.361 141.644 58.0781 102.165 -730.358 PRESSAVG: 3421600 577.321 -41.6321 93.3195 -41.6321 457.86 -27.7778 86.1955 -34.24 -1072.09 GPRESSAVG: 3421600 565.121 -45.5353 86.6067 -43.4809 467.63 -21.8161 86.8704 -28.3169 -1079 ENERGY: 3421600 6441.6614 12290.2443 5005.7066 254.9768 -113568.1045 1429.1209 2.3817 0.0000 35087.0846 -53056.9282 307.4112 -88144.0128 -52877.5680 308.8995 -12044.0561 63.7875 458669.2919 -12.3018 -15.4156 SMD 3421700 -18.7922 -9.9441 -29.2492 0 -0 28.5034 PRESSURE: 3421700 -11560.2 -150.907 -415.857 -150.907 -11336 29.0493 -420.842 26.3481 -13004.7 GPRESSURE: 3421700 865.347 -284.063 -404.842 -32.8772 1221.61 36.79 -125.539 21.0167 -789.355 PRESSAVG: 3421700 375.208 34.3504 79.0986 34.3504 471.76 120.423 72.1328 116.93 -908.886 GPRESSAVG: 3421700 380.931 38.9781 78.6041 36.9842 477.219 116.081 65.8768 125.256 -911.607 ENERGY: 3421700 6353.6162 12125.5317 5022.0604 255.2518 -113752.3004 1527.7187 1.9182 0.0000 35364.3186 -53101.8848 309.8402 -88466.2033 -52914.8842 308.3351 -11966.9509 432.5349 457700.7324 -20.6394 -17.8193 SMD 3421800 -19.0141 -9.72786 -29.2431 0 -0 28.01 PRESSURE: 3421800 -12006.2 392.412 220.659 392.412 -12219.4 -282.85 221.926 -279.375 -13073.8 GPRESSURE: 3421800 257.774 180.072 148.968 249.304 103.108 -113.393 268.364 -186.893 -977.638 PRESSAVG: 3421800 614.569 -55.4205 21.9467 -55.4205 520.053 -58.1402 22.1358 -58.2479 -1046.04 GPRESSAVG: 3421800 609.126 -62.2107 41.8648 -59.5091 511.716 -65.6504 23.9242 -60.0793 -1035.5 ENERGY: 3421800 6388.1679 12311.5533 4993.8835 241.6239 -113445.3859 1238.6517 1.4971 0.0000 35077.2207 -53192.7879 307.3248 -88270.0086 -53010.7597 308.8065 -12433.0964 -205.5853 456943.4711 29.5287 28.4489 SMD 3421900 -19.3881 -9.23205 -29.6223 0 -0 54.2817 PRESSURE: 3421900 -12003.2 47.8166 101.96 47.8166 -12025.4 -7.52231 101.073 -0.308013 -12950.3 GPRESSURE: 3421900 278.92 154.278 7.98384 165.539 203.449 74.1227 106.261 104.677 -967.591 PRESSAVG: 3421900 445.376 57.1226 128.611 57.1226 504.331 -27.689 127.731 -22.7813 -939.128 GPRESSAVG: 3421900 451.068 67.9827 103.837 54.9663 507.308 -19.9575 138.966 -38.8703 -955.574 ENERGY: 3421900 6346.3158 12226.8160 5019.4380 231.7585 -113545.4184 1313.6206 0.8523 0.0000 35287.4907 -53119.1265 309.1670 -88406.6172 -52934.9288 309.2072 -12326.3139 -161.7406 456298.5402 3.5263 0.9338 SMD 3422000 -19.4776 -9.28446 -29.3701 0 -0 36.6952 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3422000 -11745.6 -58.9111 100.557 -58.9111 -11806.2 37.7723 106.09 52.7658 -13032.2 GPRESSURE: 3422000 705.766 11.3362 112.378 -0.3057 330.769 60.2226 94.5395 87.3297 -955.567 PRESSAVG: 3422000 512.137 23.6517 21.7493 23.6517 395.074 -17.2949 28.2364 -3.67784 -872.707 GPRESSAVG: 3422000 506.827 25.2154 26.1569 29.3193 391.549 -11.5979 25.1957 -0.324471 -866.183 TIMING: 3422000 CPU: 79634.2, 0.0232846/step Wall: 79634.2, 0.0232846/step, 16.6744 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3422000 6417.1903 12142.5459 5000.5300 249.7056 -113703.3128 1369.6666 1.5369 0.0000 35377.3688 -53144.7686 309.9545 -88522.1374 -52958.6378 309.2777 -12194.6497 26.9893 456356.6266 11.5012 10.7308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3422000 WRITING COORDINATES TO DCD FILE AT STEP 3422000 WRITING COORDINATES TO RESTART FILE AT STEP 3422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3422000 FINISHED WRITING RESTART VELOCITIES SMD 3422100 -19.4917 -9.19449 -29.6206 0 -0 54.0301 PRESSURE: 3422100 -11519.4 -213.909 234.774 -213.909 -11345.1 94.2644 240.331 106.495 -13123.5 GPRESSURE: 3422100 714.585 -121.631 281.23 14.1891 581.673 -0.65197 314.599 188.975 -1011.63 PRESSAVG: 3422100 456.589 56.0122 135.055 56.0122 465.831 -62.9198 139.791 -49.3525 -961.867 GPRESSAVG: 3422100 461.985 44.1124 138.482 51.2744 469.728 -69.1861 143.476 -42.8912 -962.123 ENERGY: 3422100 6358.1180 12201.0788 4987.4689 257.7683 -113531.7091 1430.8659 1.5617 0.0000 35181.2700 -53113.5776 308.2364 -88294.8475 -52928.2465 308.1880 -11995.9861 94.8750 458395.4055 -13.1490 -10.1367 SMD 3422200 -19.2318 -9.37917 -29.509 0 -0 46.2052 PRESSURE: 3422200 -11786.8 290.048 -18.5344 290.048 -11452.3 -118.876 -16.5715 -115.549 -13481.5 GPRESSURE: 3422200 402.951 380.374 53.9001 335.986 667.571 17.4589 120.288 178.445 -1223.21 PRESSAVG: 3422200 582.085 127.714 21.4512 127.714 417.496 78.6878 25.8275 84.7518 -990.369 GPRESSAVG: 3422200 580.315 131.751 23.4133 126.249 416.717 80.2935 24.4311 85.4426 -991.045 ENERGY: 3422200 6404.7688 12368.0444 5025.4686 252.6749 -113626.8399 1389.5788 1.7251 0.0000 35011.7568 -53172.8225 306.7512 -88184.5793 -52990.1107 308.3542 -12240.2181 -50.8958 457282.2607 3.0707 1.9958 SMD 3422300 -19.0872 -9.30129 -29.3178 0 -0 32.8467 PRESSURE: 3422300 -11703.5 11.6113 195.198 11.6113 -12111.1 269.417 183.462 265.708 -13063.9 GPRESSURE: 3422300 399.386 146.637 27.1249 56.5736 412.254 300.999 143.624 262.292 -904.099 PRESSAVG: 3422300 641.711 136.012 120.784 136.012 367.239 -17.992 115.633 -15.1281 -1009.97 GPRESSAVG: 3422300 646.1 139.059 116.301 139.942 369.318 -11.9876 112.349 -16.1311 -1006.46 ENERGY: 3422300 6435.2668 12171.3810 5004.9628 246.2988 -113623.5015 1325.1013 2.7419 0.0000 35352.0630 -53085.6859 309.7328 -88437.7489 -52900.5130 309.0110 -12292.8167 -30.8197 456037.3807 -0.3390 2.9858 SMD 3422400 -19.0445 -9.38246 -29.3576 0 -0 35.5427 PRESSURE: 3422400 -11282.6 323.037 -91.6116 323.037 -11786.3 245.728 -109.924 244.065 -13158.9 GPRESSURE: 3422400 834.664 181.374 -192.871 254.177 635.006 79.6197 109.125 362.25 -954.713 PRESSAVG: 3422400 808.274 183.665 22.186 183.665 349.131 81.2733 11.0547 75.1538 -1140.31 GPRESSAVG: 3422400 805.717 176.903 20.4998 188.289 349.961 91.289 10.9111 67.0123 -1131.54 ENERGY: 3422400 6354.4093 12250.5762 4939.8261 252.7428 -113534.4301 1290.8004 2.7492 0.0000 35290.8958 -53152.4304 309.1969 -88443.3262 -52965.7685 309.8481 -12075.9519 171.6522 455904.5841 5.6984 8.0471 SMD 3422500 -19.2522 -9.45553 -29.0844 0 -0 16.4973 PRESSURE: 3422500 -11504.4 -198.536 68.6165 -198.536 -12021.4 99.3258 57.7244 103.753 -13301.3 GPRESSURE: 3422500 984.65 -67.0118 94.6301 -30.969 488.232 11.9496 30.4398 105.494 -1213.94 PRESSAVG: 3422500 636.692 129.236 77.9226 129.236 449.608 103.448 61.3004 106.659 -1089.49 GPRESSAVG: 3422500 637.518 125.638 85.576 122.182 451.347 82.5467 58.2601 115.362 -1096.4 ENERGY: 3422500 6372.2431 12232.4306 4993.8974 243.9571 -113514.9593 1309.8180 1.4224 0.0000 35174.7928 -53186.3980 308.1797 -88361.1908 -52998.6029 308.3487 -12275.6873 86.3141 456109.9710 -1.0635 -2.5130 SMD 3422600 -19.729 -9.41745 -29.056 0 -0 14.4517 PRESSURE: 3422600 -12111 159.167 112.165 159.167 -12416.3 169.477 96.7701 175.615 -13648 GPRESSURE: 3422600 328.558 148.946 307.162 158.78 175.718 76.1923 64.2042 71.8846 -1394.55 PRESSAVG: 3422600 631.189 150.319 73.1913 150.319 494.892 25.0018 57.0914 31.5326 -1046.31 GPRESSAVG: 3422600 632.761 157.937 73.3555 158.415 486.36 31.7788 63.8624 31.596 -1041.09 ENERGY: 3422600 6398.7177 12210.9570 4962.3613 250.5446 -113317.9736 1070.1595 1.9143 0.0000 35290.3970 -53132.9222 309.1925 -88423.3192 -52944.4758 308.3879 -12725.1267 -296.7582 457096.9312 26.5919 26.0112 SMD 3422700 -19.4061 -9.62644 -29.2643 0 -0 28.8544 PRESSURE: 3422700 -11986 217.005 237.499 217.005 -11166.3 86.1817 225.872 80.8792 -13345.7 GPRESSURE: 3422700 642.244 281.887 225.219 191.246 1034.81 17.7104 167.035 35.8831 -936.692 PRESSAVG: 3422700 569.362 294.744 139.42 294.744 563.385 -13.6135 129.068 -14.3127 -1109.65 GPRESSAVG: 3422700 565.444 298.465 130.655 290.085 561.62 -7.92934 126.824 -16.0464 -1118.32 ENERGY: 3422700 6355.5186 12256.8053 5033.8279 244.1279 -113597.5082 1419.6135 2.7139 0.0000 35097.5271 -53187.3741 307.5027 -88284.9011 -53001.6130 308.2531 -12166.0034 246.7879 457096.4312 7.6980 2.9130 SMD 3422800 -19.2594 -9.82466 -29.5929 0 -0 51.6163 PRESSURE: 3422800 -12320.5 338.805 55.2324 338.805 -11936.2 96.4595 52.7511 92.8206 -13731.8 GPRESSURE: 3422800 256.411 251.104 77.1562 546.951 224.961 -169.074 -35.8454 -193.235 -1500.36 PRESSAVG: 3422800 685.13 89.8381 76.5193 89.8381 435.895 -68.6236 73.4711 -75.6319 -1070.26 GPRESSAVG: 3422800 677.784 85.2326 63.7488 83.8739 435.922 -77.0716 73.4437 -71.8517 -1075.44 ENERGY: 3422800 6365.9557 12213.9573 5038.4573 254.6146 -113328.6487 1166.0601 1.3357 0.0000 35164.8310 -53123.4372 308.0924 -88288.2682 -52934.1377 308.6922 -12662.8473 -339.6617 457652.5424 16.9223 12.7553 SMD 3422900 -19.3935 -9.57973 -29.899 0 -0 72.8107 PRESSURE: 3422900 -12134.2 359.188 -60.0682 359.188 -11757.1 348.491 -87.1733 342.548 -12773.8 GPRESSURE: 3422900 192.523 196.749 29.7558 221.054 78.5966 148.231 65.9912 -57.621 -932.774 PRESSAVG: 3422900 571.43 241.419 50.7512 241.419 375.982 -40.829 37.9353 -40.4295 -942.054 GPRESSAVG: 3422900 575.147 243.208 66.142 239.022 380.074 -35.3474 34.1756 -43.5021 -942.861 ENERGY: 3422900 6457.4784 12205.2393 4977.8912 240.5477 -113116.4915 1186.7740 1.8751 0.0000 35065.0401 -52981.6456 307.2181 -88046.6857 -52799.0311 308.2194 -12221.7127 -220.5515 457563.1993 1.7857 4.1198 SMD 3423000 -18.8907 -9.66702 -29.5083 0 -0 45.6023 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3423000 -11624.1 377.707 -143.06 377.707 -11405.9 -47.3307 -179.598 -51.3276 -12814.9 GPRESSURE: 3423000 530.598 186.828 -106.674 395.844 485.291 -27.5962 -209.6 -38.1547 -889.778 PRESSAVG: 3423000 588.151 74.9051 111.477 74.9051 381.836 27.4214 79.7636 21.2452 -1064.21 GPRESSAVG: 3423000 593.522 74.7737 112.02 76.1574 385.093 31.3008 66.412 11.3946 -1057.31 TIMING: 3423000 CPU: 79657.4, 0.0232664/step Wall: 79657.4, 0.0232664/step, 16.6549 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3423000 6374.3619 12228.1420 4964.1533 236.6882 -113275.7407 1321.7654 2.7084 0.0000 35157.0782 -52990.8433 308.0245 -88147.9215 -52804.4848 308.7806 -11948.2794 42.0370 457841.1812 -31.4089 -26.2305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3423000 WRITING COORDINATES TO DCD FILE AT STEP 3423000 WRITING COORDINATES TO RESTART FILE AT STEP 3423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3423000 FINISHED WRITING RESTART VELOCITIES SMD 3423100 -19.0077 -9.34471 -29.504 0 -0 45.2291 PRESSURE: 3423100 -11805.5 296.124 44.4681 296.124 -11571.3 -62.0533 -0.798993 -64.1676 -12882.1 GPRESSURE: 3423100 535.819 436.905 -87.2748 445.042 380.339 -99.0638 1.49642 -1.48273 -900.041 PRESSAVG: 3423100 618.128 42.5342 -14.5786 42.5342 346.234 2.22407 -55.8278 -0.930272 -988.244 GPRESSAVG: 3423100 612.904 44.3819 -11.7824 55.7946 352.545 2.99212 -46.1245 12.2693 -987.496 ENERGY: 3423100 6381.1809 12338.0229 4979.7709 245.0982 -113699.1624 1550.7287 3.5590 0.0000 35214.0871 -52986.7147 308.5239 -88200.8017 -52794.7600 308.8099 -12086.3100 5.3725 457992.1347 -7.9607 -7.3491 SMD 3423200 -19.6149 -9.66276 -29.838 0 -0 68.3694 PRESSURE: 3423200 -12067.9 -172.637 -82.0846 -172.637 -12353.5 -18.0074 -118.895 -11.3863 -13737.8 GPRESSURE: 3423200 71.8009 -157.325 -135.613 18.4465 -27.2667 -80.5876 -103.034 26.4352 -1703.32 PRESSAVG: 3423200 547.31 126.838 -62.3795 126.838 404.875 -89.638 -104.671 -87.1104 -924.91 GPRESSAVG: 3423200 546.135 126.877 -62.2286 130.139 404.212 -93.7384 -101.742 -88.6671 -924.663 ENERGY: 3423200 6380.8244 12280.8818 4950.4759 251.6767 -113309.3800 1227.3079 2.5444 0.0000 35284.6637 -52931.0052 309.1423 -88215.6689 -52755.7110 308.9372 -12719.7112 -552.9273 458075.5600 9.0916 8.5613 SMD 3423300 -19.915 -9.67201 -29.5581 0 -0 48.8489 PRESSURE: 3423300 -11543.5 89.21 -266.279 89.21 -11531.6 97.7864 -297.441 98.8437 -12979 GPRESSURE: 3423300 806.325 50.4181 39.8183 -4.50763 959.048 135.803 -70.3558 -84.3204 -825.583 PRESSAVG: 3423300 617.703 102.214 -36.2962 102.214 461.17 68.5171 -66.7695 70.4787 -1039.91 GPRESSAVG: 3423300 615.29 90.4213 -36.5098 88.3948 459.215 63.9333 -61.5702 65.4668 -1033.43 ENERGY: 3423300 6464.6732 12223.9701 5015.4252 268.6214 -113567.3364 1475.5088 2.9039 0.0000 35153.0951 -52963.1387 307.9896 -88116.2337 -52774.1882 309.3667 -12018.0197 313.2631 456488.8605 12.9888 13.6925 SMD 3423400 -20.0417 -9.42703 -29.5011 0 -0 44.8181 PRESSURE: 3423400 -11986.2 -53.4649 -558.674 -53.4649 -11879.1 -23.7565 -577.679 -24.9941 -13654.7 GPRESSURE: 3423400 392.599 54.6729 -313.035 4.68635 307.62 -93.0304 -138.691 132.21 -1335.84 PRESSAVG: 3423400 598.037 26.7988 -36.7938 26.7988 361.93 -38.5126 -64.888 -40.2491 -1101.49 GPRESSAVG: 3423400 599.461 35.7699 -34.7145 20.4709 359.072 -42.8256 -59.0405 -24.6958 -1104.07 ENERGY: 3423400 6371.2743 12170.2610 4979.0869 241.8120 -113281.5462 1181.8833 1.3568 0.0000 35456.8875 -52878.9843 310.6512 -88335.8719 -52682.7640 308.9073 -12506.6871 -211.8724 456271.3962 -47.1741 -48.5126 SMD 3423500 -19.92 -9.10922 -29.2215 0 -0 25.3221 PRESSURE: 3423500 -11398.2 -166.369 -387.212 -166.369 -12060.6 195.502 -404.47 190.448 -13705 GPRESSURE: 3423500 615.645 -103.671 -128.988 -171.796 -19.4581 58.9585 -60.0775 56.9313 -1614.41 PRESSAVG: 3423500 566.055 18.6131 -112.181 18.6131 391.152 105.113 -131.902 103.351 -968.049 GPRESSAVG: 3423500 565.565 20.3817 -115.844 32.8911 386.375 109.872 -140.736 91.56 -975.471 ENERGY: 3423500 6346.0052 12385.2457 4936.9542 241.3003 -112781.6112 835.4562 0.8526 0.0000 35142.9514 -52892.8457 307.9007 -88035.7971 -52710.7935 308.6802 -12387.9385 -339.4076 457771.9415 -3.6139 -7.8438 SMD 3423600 -19.6051 -8.95271 -29.5224 0 -0 46.1628 PRESSURE: 3423600 -11480.3 336.766 254.206 336.766 -11557 -36.462 225.424 -47.4065 -13588 GPRESSURE: 3423600 669.065 277.807 319.248 53.7219 694.519 231.631 323.389 118.947 -1105.5 PRESSAVG: 3423600 590.106 29.1391 3.48603 29.1391 388.382 -14.8301 -23.267 -22.772 -970.248 GPRESSAVG: 3423600 588.473 21.3734 -13.1368 23.0385 395.388 -8.49204 -20.5074 -21.8636 -969.229 ENERGY: 3423600 6417.2597 12233.7779 5017.2724 251.8073 -113413.5072 1273.9108 1.3153 0.0000 35316.9843 -52901.1794 309.4255 -88218.1638 -52710.3711 309.6970 -12208.4449 86.0270 455797.6728 2.7466 4.8774 SMD 3423700 -19.5618 -9.099 -29.8519 0 -0 68.9827 PRESSURE: 3423700 -11913 118.625 290.114 118.625 -11625.2 -24.4865 261.902 -31.132 -13153.5 GPRESSURE: 3423700 288.931 342.241 -12.3125 61.7919 341.537 25.5378 217.268 135.705 -1157.89 PRESSAVG: 3423700 605.788 41.6554 -45.7107 41.6554 340.262 39.5717 -69.3854 32.1832 -1023.78 GPRESSAVG: 3423700 616.757 41.0724 -27.5046 45.3092 342.409 38.8983 -69.2852 22.3836 -1022.39 ENERGY: 3423700 6411.8432 12187.4670 4907.4369 241.7664 -113405.2485 1338.4112 2.0435 0.0000 35364.3656 -52951.9146 309.8406 -88316.2802 -52768.1155 309.1946 -12230.5450 -175.8078 456704.3849 -25.9085 -21.0739 SMD 3423800 -19.5222 -9.39556 -29.6122 0 -0 52.2608 PRESSURE: 3423800 -10794.8 58.9008 414.903 58.9008 -11701.6 -69.7622 382.765 -70.5025 -12960.3 GPRESSURE: 3423800 1323.44 -68.4066 272.605 -110.41 461.177 -244.369 152.666 -27.2675 -1065.41 PRESSAVG: 3423800 563.387 113.096 86.118 113.096 365.58 25.6009 54.0183 20.7442 -988.588 GPRESSAVG: 3423800 559.281 118.377 84.6592 111.76 369.147 12.034 47.0572 20.8389 -992.38 ENERGY: 3423800 6344.9461 12350.8404 5001.2919 240.6941 -113415.9744 1431.2263 2.8963 0.0000 35092.3546 -52951.7247 307.4574 -88044.0793 -52763.7496 309.4799 -11818.8899 239.7351 456463.6527 -19.8735 -21.3173 SMD 3423900 -19.4998 -9.58271 -29.5746 0 -0 49.5832 PRESSURE: 3423900 -11991.5 230.221 220.033 230.221 -12006.8 357.745 182.709 351.858 -12910.1 GPRESSURE: 3423900 606.602 137.225 140.957 250.902 358.078 196.172 71.1265 177.911 -701.64 PRESSAVG: 3423900 630.605 170.88 104.531 170.88 300.239 -66.3318 64.7625 -67.3257 -960.907 GPRESSAVG: 3423900 634.316 170.07 99.0448 174.854 298.944 -58.0904 73.4481 -63.0447 -963.974 ENERGY: 3423900 6441.5184 12254.5998 4996.7335 263.0567 -113499.1762 1256.1371 2.2093 0.0000 35277.7879 -53007.1335 309.0820 -88284.9214 -52819.4852 308.5158 -12302.8116 87.6801 456735.0086 -10.0213 -10.2381 SMD 3424000 -19.6331 -9.45093 -29.4432 0 -0 40.3795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3424000 -12159.7 310.524 126.21 310.524 -12412.6 210.333 88.7448 199.272 -13160.9 GPRESSURE: 3424000 242.668 283.651 33.0929 350.55 -22.361 120.118 -70.1844 89.2282 -1253.49 PRESSAVG: 3424000 637.708 184.698 9.87542 184.698 257.775 41.4014 -28.0124 30.442 -872.523 GPRESSAVG: 3424000 632.418 182.035 24.2824 178.391 248.756 45.8168 -34.831 30.5245 -867.864 TIMING: 3424000 CPU: 79680.7, 0.0232626/step Wall: 79680.7, 0.0232626/step, 16.6457 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3424000 6468.1745 12212.8523 4957.8173 254.5581 -113414.9319 1203.7755 3.0738 0.0000 35314.1486 -53000.5318 309.4006 -88314.6803 -52816.1180 308.8880 -12577.7440 -344.3959 456938.6517 7.6533 4.4366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3424000 WRITING COORDINATES TO DCD FILE AT STEP 3424000 WRITING COORDINATES TO RESTART FILE AT STEP 3424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3424000 FINISHED WRITING RESTART VELOCITIES SMD 3424100 -19.5157 -9.2033 -29.2464 0 -0 26.641 PRESSURE: 3424100 -11175.3 348.905 248.819 348.905 -11542.6 77.0792 217.662 66.1649 -12702 GPRESSURE: 3424100 1090.77 247.733 216.564 408.047 791.71 59.4904 278.181 89.0713 -601.701 PRESSAVG: 3424100 599.468 217.366 2.18665 217.366 336.56 83.3726 -31.3509 75.3843 -918.412 GPRESSAVG: 3424100 593.294 223.763 -7.43997 218.75 339.084 83.3267 -27.658 72.0077 -913.859 ENERGY: 3424100 6319.9218 12306.0242 5049.0934 261.4986 -113611.5669 1460.3510 3.4397 0.0000 35266.2850 -52944.9532 308.9813 -88211.2382 -52752.7562 309.6430 -11806.6398 426.9248 456764.4111 5.8721 6.1731 SMD 3424200 -19.0527 -9.29701 -29.1232 0 -0 18.0087 PRESSURE: 3424200 -11276.9 102.23 -73.0133 102.23 -12175.8 -81.8804 -109.363 -86.5543 -13504.2 GPRESSURE: 3424200 897.855 77.7275 113.491 75.517 166.191 -109.453 79.2234 -108.836 -1244.47 PRESSAVG: 3424200 606.241 193.137 14.5507 193.137 414.575 -15.3593 -19.8713 -23.6489 -1084.04 GPRESSAVG: 3424200 612.019 200.283 20.6553 187.355 420.04 -30.6092 -23.79 -16.3501 -1087.38 ENERGY: 3424200 6393.8836 12320.8877 5011.8913 253.4942 -113259.0862 1153.0127 4.3915 0.0000 35258.9671 -52862.5582 308.9171 -88121.5253 -52677.7447 309.5341 -12318.9776 -60.1405 458112.5042 -21.0736 -18.4418 LDB: ============= START OF LOAD BALANCING ============== 79729.7 LDB: ============== END OF LOAD BALANCING =============== 79729.7 SMD 3424300 -18.9275 -9.47992 -29.4238 0 -0 38.8255 PRESSURE: 3424300 -11486.1 161.547 -11.3889 161.547 -12287.1 -9.43941 -56.2066 -13.102 -13479 GPRESSURE: 3424300 646.26 65.7232 -140.128 71.9955 153.438 -39.4534 -46.9418 3.36049 -1364.39 PRESSAVG: 3424300 684.008 150.907 2.57572 150.907 371.527 33.128 -37.8048 30.0184 -1036.66 GPRESSAVG: 3424300 690.836 144.851 2.62739 154.602 367.795 39.4566 -43.4727 21.2807 -1047.95 ENERGY: 3424300 6440.1745 12316.3725 4999.3144 231.5255 -113764.8955 1461.8761 3.9372 0.0000 35409.0286 -52902.6666 310.2319 -88311.6951 -52722.5016 310.2357 -12417.4026 -188.2307 456710.4829 6.2920 3.5601 LDB: ============= START OF LOAD BALANCING ============== 79732 LDB: TIME 79732 LOAD: AVG 1.54454 MAX 1.58791 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26021 LDB: TIME 79732 LOAD: AVG 1.54454 MAX 1.58791 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26021 LDB: ============== END OF LOAD BALANCING =============== 79732 SMD 3424400 -19.0593 -9.24184 -29.7974 0 -0 64.7162 PRESSURE: 3424400 -11324 -235.197 -509.433 -235.197 -11898.2 -330.486 -566.384 -324.194 -13145.4 GPRESSURE: 3424400 764.608 -97.4232 -355.17 -89.4906 377.642 -212.866 -451.105 -158.629 -1055.84 PRESSAVG: 3424400 654.105 35.5033 -63.3866 35.5033 506.276 12.8879 -119.863 14.389 -1098.42 GPRESSAVG: 3424400 656.509 37.5078 -65.8279 35.2321 494.386 16.5211 -116.63 9.28153 -1096.2 ENERGY: 3424400 6380.5480 12356.3254 5028.6790 241.7733 -113255.4057 1160.5291 4.4531 0.0000 35242.3223 -52840.7755 308.7713 -88083.0978 -52657.1287 310.0882 -12122.5397 28.8045 457314.1341 20.6546 18.2319 SMD 3424500 -19.0001 -9.01657 -29.5297 0 -0 46.042 PRESSURE: 3424500 -11674.3 -180.408 132.571 -180.408 -12276.9 -140.139 79.8201 -135.013 -13252.3 GPRESSURE: 3424500 595.207 36.403 36.9444 -129.74 293.16 -80.0273 308.219 -80.6922 -1376.47 PRESSAVG: 3424500 612.499 11.5542 -89.0842 11.5542 285.755 5.73878 -142.736 12.6345 -933.95 GPRESSAVG: 3424500 605.16 9.71415 -92.8269 21.4212 299.926 11.0112 -134.103 18.2604 -922.454 ENERGY: 3424500 6439.3124 12200.1615 4972.6697 267.5765 -113321.9250 1274.5522 3.5357 0.0000 35345.1060 -52819.0110 309.6718 -88164.1170 -52630.4236 309.1357 -12401.2062 -162.7011 457183.3218 -11.8986 -5.7895 SMD 3424600 -19.1604 -9.00259 -29.3249 0 -0 31.7426 PRESSURE: 3424600 -11113.5 -108.766 -347.906 -108.766 -11237 -31.2594 -388.584 -26.7543 -12556.2 GPRESSURE: 3424600 1148.19 -103.26 -191.954 -92.7062 797.504 -144.899 -105.227 -80.2289 -729.682 PRESSAVG: 3424600 592.489 71.8015 -9.38669 71.8015 344.706 -34.4005 -54.9866 -32.0159 -938.005 GPRESSAVG: 3424600 597.944 72.4992 1.72372 66.8838 336.388 -33.728 -61.8841 -28.725 -946.966 ENERGY: 3424600 6360.5861 12169.4916 4982.6683 249.2770 -113293.9661 1249.9370 2.7686 0.0000 35421.8358 -52857.4018 310.3441 -88279.2376 -52677.2371 309.6180 -11635.5669 405.3363 457421.2995 -0.2701 -4.2113 SMD 3424700 -19.3338 -8.80861 -29.4233 0 -0 38.5104 PRESSURE: 3424700 -11920.5 -148.547 -316.891 -148.547 -11604.9 174.403 -335.99 171.864 -13602.6 GPRESSURE: 3424700 185.431 96.1244 -153.78 23.1259 396.146 -94.3971 -112.254 -19.6423 -1524.27 PRESSAVG: 3424700 616.834 42.9583 36.273 42.9583 387.195 38.6238 5.48663 38.2399 -1033.63 GPRESSAVG: 3424700 609.092 40.8054 30.7904 50.6558 381.951 41.4704 3.76122 33.9998 -1027.1 ENERGY: 3424700 6428.7474 12459.0883 5057.9031 268.7009 -113258.0017 1225.5014 1.6814 0.0000 35104.7507 -52711.6284 307.5660 -87816.3792 -52527.1905 309.5607 -12376.0135 -314.2302 457634.2121 -9.8652 -12.0198 SMD 3424800 -19.3799 -9.18521 -29.415 0 -0 37.8648 PRESSURE: 3424800 -12014.8 -171.735 -175.594 -171.735 -12009.8 -79.2937 -198.82 -76.095 -13125.4 GPRESSURE: 3424800 159.947 -87.9046 -148.518 -167.156 91.0952 -230.469 -162.9 -98.2322 -1049.67 PRESSAVG: 3424800 659.736 -38.4121 -16.2771 -38.4121 461.929 -26.2157 -40.9321 -25.6806 -1162.54 GPRESSAVG: 3424800 667.988 -29.0666 -24.1208 -55.602 459.013 -30.5383 -29.837 -31.0889 -1156.29 ENERGY: 3424800 6440.3712 12374.0402 4989.5681 256.5594 -113263.5831 1221.3636 1.4328 0.0000 35252.9546 -52727.2932 308.8645 -87980.2478 -52542.8139 310.1997 -12383.3460 -266.2088 457454.2090 -13.6246 -9.7634 SMD 3424900 -19.4462 -9.42625 -29.467 0 -0 41.4123 PRESSURE: 3424900 -11498.8 25.584 -226.469 25.584 -11630.4 184.505 -247.639 182.197 -12966.5 GPRESSURE: 3424900 613.268 -141.932 -165.432 -12.9441 452.347 44.3584 -85.2397 91.3469 -814.238 PRESSAVG: 3424900 603.817 -38.1508 -43.5986 -38.1508 479.323 -42.2136 -63.4584 -41.8874 -997.702 GPRESSAVG: 3424900 601.175 -47.1746 -53.6324 -30.479 487.828 -51.6138 -65.7468 -35.0972 -1005.53 ENERGY: 3424900 6504.2351 12257.8211 4958.3717 243.1910 -113155.8119 1222.0647 2.0385 0.0000 35105.4621 -52862.6277 307.5722 -87968.0898 -52687.1333 309.6037 -12031.8794 83.7922 457557.6918 28.4793 27.8245 SMD 3425000 -19.572 -9.69926 -29.413 0 -0 37.5887 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3425000 -11589.2 -235.391 -127.187 -235.391 -11396 252.677 -143.801 240.289 -13401.5 GPRESSURE: 3425000 664.562 -243.239 -34.1087 -219.896 569.951 224.288 -29.9036 361.048 -961.235 PRESSAVG: 3425000 626.373 -90.0727 -54.9969 -90.0727 473.182 -5.35452 -76.0758 -11.9151 -1175.44 GPRESSAVG: 3425000 621.237 -82.0869 -37.1732 -93.6603 473.77 -7.95232 -82.5902 -0.762868 -1171.22 TIMING: 3425000 CPU: 79703.8, 0.0231339/step Wall: 79703.8, 0.0231339/step, 16.5472 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3425000 6506.1692 12272.4059 4964.3423 251.5944 -113552.2882 1437.9144 1.8359 0.0000 35285.5652 -52832.4609 309.1502 -88118.0261 -52650.0144 309.7618 -12128.9012 91.0926 456718.7977 -25.2955 -25.4054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3425000 WRITING COORDINATES TO DCD FILE AT STEP 3425000 WRITING COORDINATES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART VELOCITIES SMD 3425100 -19.511 -9.14009 -29.1269 0 -0 17.6417 PRESSURE: 3425100 -11326.2 9.09838 78.7872 9.09838 -11541.1 -153.371 60.2965 -161.534 -13300.5 GPRESSURE: 3425100 807.904 -62.8703 117.926 -30.8882 399.979 -153.214 -6.18818 -220.327 -1278.31 PRESSAVG: 3425100 607.729 7.95101 -80.1236 7.95101 522.999 21.987 -92.6554 12.104 -1177.22 GPRESSAVG: 3425100 614.702 6.30068 -81.6905 10.6318 527.881 32.0413 -93.4783 3.28506 -1185.04 ENERGY: 3425100 6470.7277 12278.8868 4995.9206 259.4787 -113191.9097 1141.1947 1.2673 0.0000 35182.9778 -52861.4560 308.2514 -88044.4338 -52679.1571 309.3782 -12055.9164 -23.4762 458055.9875 -15.4961 -14.1537 SMD 3425200 -19.4844 -9.26913 -29.3385 0 -0 32.2699 PRESSURE: 3425200 -11631.5 177.092 -190.79 177.092 -11019.6 -18.062 -206.233 -24.1308 -13459.7 GPRESSURE: 3425200 655.474 58.0271 -17.407 18.8013 879.343 -142.899 -125.221 -14.5729 -1210.72 PRESSAVG: 3425200 556.432 6.64876 -15.3325 6.64876 578.147 5.71856 -33.1188 0.693295 -1130.9 GPRESSAVG: 3425200 553.464 3.93906 -20.9364 7.22708 571.279 5.05319 -34.5005 5.97882 -1124.59 ENERGY: 3425200 6377.4607 12377.9327 5014.7736 257.4428 -113284.7770 1288.3004 0.8184 0.0000 35219.7451 -52748.3034 308.5735 -87968.0485 -52558.6033 309.3297 -12036.9538 108.0317 457189.7434 1.2279 0.0525 SMD 3425300 -19.6678 -9.52511 -29.5701 0 -0 48.2938 PRESSURE: 3425300 -11291.5 -251.042 -543.345 -251.042 -11323.3 371.62 -572.414 367.351 -13480.3 GPRESSURE: 3425300 962.007 -121.8 -131.349 -200.07 760.174 217.164 -305.659 162.445 -1138.26 PRESSAVG: 3425300 670.16 -56.9694 -205.909 -56.9694 609.624 55.8677 -227.623 48.6282 -1304.5 GPRESSAVG: 3425300 668.111 -62.0706 -201.997 -57.908 617.095 61.3702 -221.395 36.0963 -1300.73 ENERGY: 3425300 6390.9568 12493.6500 4973.6279 264.8757 -113671.8349 1483.9732 1.4503 0.0000 35357.1960 -52706.1050 309.7778 -88063.3010 -52520.6669 310.2809 -12031.7068 194.6388 457053.7322 -8.2380 -5.1746 SMD 3425400 -19.8063 -9.56799 -29.6635 0 -0 54.7175 PRESSURE: 3425400 -11762.5 -140.49 -536.595 -140.49 -12019.4 -1.61586 -556.754 -2.69161 -13165.2 GPRESSURE: 3425400 612.57 102.806 -24.9902 31.7717 164.834 -142.133 -255.871 -26.2835 -953.259 PRESSAVG: 3425400 674.221 -8.19919 -86.7962 -8.19919 513.66 45.5879 -111.2 42.3128 -1157.27 GPRESSAVG: 3425400 677.979 3.18718 -82.8442 -5.60738 507.132 38.0711 -116.136 50.9229 -1164.33 ENERGY: 3425400 6516.7217 12396.9054 4998.5620 252.8215 -113335.2257 1183.8407 1.2677 0.0000 35268.4587 -52716.6480 309.0003 -87985.1067 -52532.4209 310.5004 -12315.6814 -58.6185 458085.4232 10.2044 6.9269 SMD 3425500 -19.9482 -9.83636 -29.847 0 -0 67.3931 PRESSURE: 3425500 -11628.4 -55.5425 -384.055 -55.5425 -12247 154 -402.416 157.131 -13267.8 GPRESSURE: 3425500 639.476 -61.127 -313.541 31.4721 241.571 3.29869 -367.419 69.0752 -1259.54 PRESSAVG: 3425500 638.573 44.8629 -126.047 44.8629 388.747 -20.1089 -142.361 -20.3056 -958.201 GPRESSAVG: 3425500 637.479 45.5213 -132.911 40.0065 391.633 -25.8929 -137.022 -22.0478 -959.832 ENERGY: 3425500 6512.2066 12313.0605 5016.6521 262.5753 -113546.3046 1342.4407 1.4055 0.0000 35346.1136 -52751.8503 309.6807 -88097.9640 -52558.4907 309.9697 -12381.0661 -126.1659 457297.1519 23.0395 23.0936 SMD 3425600 -19.8851 -9.74598 -29.4572 0 -0 40.2431 PRESSURE: 3425600 -10993.6 193.008 -109.696 193.008 -11787.4 89.0805 -141.247 96.0341 -13144.3 GPRESSURE: 3425600 819.125 271.361 -209.434 62.8713 317.508 36.8694 35.2895 15.7586 -958.744 PRESSAVG: 3425600 621.695 -67.0473 -205.472 -67.0473 301.751 -4.32543 -228.408 -0.237548 -968.031 GPRESSAVG: 3425600 616.622 -72.3769 -201.362 -68.5219 305.154 1.08775 -229.728 -2.37606 -973.72 ENERGY: 3425600 6513.4041 12327.3720 5003.4499 247.4333 -113219.5494 1076.2712 1.9482 0.0000 35321.1412 -52728.5295 309.4619 -88049.6707 -52543.3826 310.3822 -11975.1042 59.2962 457363.5505 -14.8617 -17.3146 SMD 3425700 -19.3485 -9.56945 -29.143 0 -0 18.3435 PRESSURE: 3425700 -11967 278.778 -202.761 278.778 -11764.1 457.834 -224.204 450.333 -13212 GPRESSURE: 3425700 273.475 484.649 -111.782 232.187 294.126 449.548 -145.71 394.474 -1153.98 PRESSAVG: 3425700 673.89 -23.848 -112.975 -23.848 474.389 28.1295 -141.653 25.8674 -1135.08 GPRESSAVG: 3425700 678.194 -25.229 -118.143 -27.5801 471.559 31.0266 -138.171 21.6118 -1128.34 ENERGY: 3425700 6504.7950 12289.2271 4996.5254 254.0964 -113281.0882 1088.3362 1.1766 0.0000 35394.3201 -52752.6113 310.1030 -88146.9315 -52562.0744 310.0568 -12314.3525 -195.4608 457951.8111 4.4006 7.1381 SMD 3425800 -18.6219 -9.22157 -28.9072 0 -0 1.88778 PRESSURE: 3425800 -11241.1 175.557 -116.977 175.557 -11625.7 -274.348 -132.538 -280.719 -12555.4 GPRESSURE: 3425800 1114.03 313.53 -110.916 253.108 657.649 -170.483 -34.5985 -55.0635 -631.556 PRESSAVG: 3425800 606.104 107.181 -149.001 107.181 489.807 -52.3767 -170.136 -56.403 -1079.38 GPRESSAVG: 3425800 600.235 105.617 -140.329 109.337 502.467 -59.4218 -176.566 -46.4988 -1081.95 ENERGY: 3425800 6389.8895 12378.4429 4989.6237 262.0561 -113816.7105 1523.4375 1.0747 0.0000 35412.5477 -52859.6385 310.2627 -88272.1861 -52674.1331 310.9849 -11807.4091 380.0420 455878.2724 5.5107 6.9174 SMD 3425900 -18.6436 -9.80345 -29.5794 0 -0 48.524 PRESSURE: 3425900 -11520.6 224.25 -407.397 224.25 -11919 -198.169 -422.296 -200.762 -13153.9 GPRESSURE: 3425900 424.841 273.726 -126.42 276.228 89.6871 -184.244 -220.255 9.31346 -999.482 PRESSAVG: 3425900 551.768 134.429 -136.577 134.429 458.726 -43.9698 -148.235 -50.3094 -1022.65 GPRESSAVG: 3425900 557.256 122.345 -144.705 150.516 442.92 -33.5222 -139.195 -51.3142 -1016.63 ENERGY: 3425900 6362.9926 12267.7733 4978.1102 260.6210 -113047.6662 978.7620 0.5257 0.0000 35379.3473 -52819.5341 309.9718 -88198.8814 -52630.6394 309.7028 -12197.8497 -161.6514 456427.5777 -4.0528 -5.4836 SMD 3426000 -18.2264 -10.0731 -29.8512 0 -0 67.3399 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3426000 -11571.8 22.6455 -199.916 22.6455 -11838.8 39.3191 -219.945 26.6319 -13237.3 GPRESSURE: 3426000 493.897 -59.142 93.3872 13.3764 245.791 -63.7905 69.9196 65.2905 -951.177 PRESSAVG: 3426000 726.56 114.328 -92.9075 114.328 345.578 -46.2179 -111.575 -52.5807 -1036.49 GPRESSAVG: 3426000 727.084 119.535 -83.5502 99.8759 351.864 -55.4045 -121.439 -55.9542 -1033.44 TIMING: 3426000 CPU: 79727, 0.0231966/step Wall: 79727, 0.0231966/step, 16.5856 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3426000 6461.6562 12217.8944 4963.9130 246.6508 -113292.8264 1084.2235 2.2623 0.0000 35346.9277 -52969.2985 309.6878 -88316.2262 -52779.9130 309.7632 -12215.9930 -70.4964 455182.0989 11.8838 15.1698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3426000 WRITING COORDINATES TO DCD FILE AT STEP 3426000 WRITING COORDINATES TO RESTART FILE AT STEP 3426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3426000 FINISHED WRITING RESTART VELOCITIES SMD 3426100 -17.774 -10.1643 -29.5427 0 -0 45.8352 PRESSURE: 3426100 -12003.5 291.558 -140.923 291.558 -11797.4 50.3689 -153.39 50.2411 -13497.6 GPRESSURE: 3426100 242.012 331.948 127.016 213.98 444.081 39.4329 60.8992 95.1095 -1366.22 PRESSAVG: 3426100 715.541 255.845 -27.219 255.845 403.24 -63.437 -44.2662 -67.6583 -1142.57 GPRESSAVG: 3426100 712.942 253.919 -36.232 248.681 404.015 -57.8066 -51.5621 -68.082 -1145.59 ENERGY: 3426100 6520.6162 12290.0888 5014.8857 245.6009 -113185.5971 1015.7525 1.3624 0.0000 35107.2524 -52990.0383 307.5879 -88097.2907 -52813.6174 309.6650 -12432.8334 -226.7100 455621.0343 -7.9309 -9.5427 SMD 3426200 -18.0891 -9.78632 -29.5592 0 -0 46.914 PRESSURE: 3426200 -12204 321.69 -524.458 321.69 -11779.1 90.5042 -542.97 86.0535 -13600.6 GPRESSURE: 3426200 128.074 59.1978 -299.577 271.593 246.761 160.976 -313.912 60.8916 -1231.6 PRESSAVG: 3426200 671.03 154.786 -94.6701 154.786 457.792 21.0322 -107.492 18.4417 -1112.59 GPRESSAVG: 3426200 663.449 165.61 -93.2683 163.847 456.34 27.9564 -105.02 26.184 -1113.19 ENERGY: 3426200 6436.1442 12417.1261 4962.3491 244.0584 -113525.4235 1153.3981 1.1501 0.0000 35363.0898 -52948.1077 309.8294 -88311.1975 -52762.9584 309.0339 -12527.8940 -285.5886 455709.5524 5.4094 2.1989 SMD 3426300 -18.6215 -10.0943 -29.7465 0 -0 59.8568 PRESSURE: 3426300 -12197.1 -50.4809 -365.919 -50.4809 -12039 -191.373 -379.573 -189.946 -13035.3 GPRESSURE: 3426300 495.397 56.2988 -230.575 -124.919 179.576 -70.5551 -118.379 -147.077 -879.176 PRESSAVG: 3426300 634.834 75.4287 -12.6162 75.4287 516.443 50.1616 -26.8329 52.1835 -1128.09 GPRESSAVG: 3426300 643.505 71.1449 -9.44926 88.6699 521.107 48.5347 -22.5717 42.0829 -1134.64 ENERGY: 3426300 6558.2206 12322.3105 4958.2680 246.1802 -113500.3100 1180.1520 0.8409 0.0000 35293.9667 -52940.3710 309.2238 -88234.3377 -52753.7945 309.5882 -12423.7830 -68.0676 455783.1370 7.7289 9.9910 SMD 3426400 -18.6542 -9.75503 -29.559 0 -0 46.7624 PRESSURE: 3426400 -10891.7 19.6064 -104.683 19.6064 -11445.9 -415.235 -115.047 -409.015 -13012.5 GPRESSURE: 3426400 1323.24 124.049 54.6651 179.581 615.747 -233.045 8.05509 -45.6154 -874.315 PRESSAVG: 3426400 639.768 42.8157 30.8277 42.8157 501.272 -93.5691 20.9204 -87.6771 -1120.83 GPRESSAVG: 3426400 644.381 40.4494 26.3035 31.7286 499.342 -101.061 14.3528 -86.8797 -1120.68 ENERGY: 3426400 6470.1792 12388.8598 4975.1113 243.9242 -113667.3314 1252.2576 0.3412 0.0000 35297.5800 -53039.0781 309.2554 -88336.6581 -52850.4865 309.6014 -11783.3727 354.8894 455126.5724 6.7357 7.6795 SMD 3426500 -18.9232 -9.59623 -29.588 0 -0 48.7036 PRESSURE: 3426500 -11086.5 276.808 -104.2 276.808 -11555.1 -364.162 -112.294 -362.383 -12762.6 GPRESSURE: 3426500 1144.14 220.458 -13.7158 274.321 636.892 -171.234 230.651 -96.6496 -576.968 PRESSAVG: 3426500 654.354 33.1061 -66.0089 33.1061 430.305 -107.666 -74.122 -104.92 -1136.95 GPRESSAVG: 3426500 643.553 28.0416 -68.7895 33.9365 434.292 -104.135 -63.8506 -99.3789 -1138.36 ENERGY: 3426500 6520.3933 12265.8953 4956.7532 245.4409 -113403.8040 1168.1633 0.2796 0.0000 35124.3674 -53122.5110 307.7379 -88246.8784 -52943.0203 308.7640 -11801.3708 401.3557 455063.6497 -17.4316 -20.1709 SMD 3426600 -18.7933 -9.7081 -29.4445 0 -0 38.668 PRESSURE: 3426600 -10898.1 -118.797 -176.116 -118.797 -11704.2 23.6818 -174.519 24.7868 -13038.3 GPRESSURE: 3426600 994.804 -23.485 -72.6509 -166.295 430.498 -67.0262 -264.916 -54.3769 -828.613 PRESSAVG: 3426600 654.287 58.9316 -51.3799 58.9316 501.228 -150.211 -55.3962 -149.158 -1201.46 GPRESSAVG: 3426600 653.471 73.572 -48.4299 57.0524 500.067 -149.236 -52.2743 -137.276 -1192.15 ENERGY: 3426600 6402.7342 12407.5196 4981.5175 233.9913 -113641.5979 1252.1376 0.9161 0.0000 35191.3210 -53171.4606 308.3245 -88362.7815 -52986.1673 309.2656 -11880.1991 198.8962 455172.9671 -15.3157 -12.8698 SMD 3426700 -18.9277 -9.57605 -29.6264 0 -0 51.237 PRESSURE: 3426700 -11592.7 -150.821 -418.937 -150.821 -12023.3 205.303 -416.949 206.683 -13448.2 GPRESSURE: 3426700 488.662 160.86 -108.052 -124.143 -66.9168 -24.7773 -288.225 48.3129 -1441.47 PRESSAVG: 3426700 698.05 10.0702 -61.8983 10.0702 476.161 -23.9298 -55.2421 -22.9655 -1194.61 GPRESSAVG: 3426700 706.801 10.6576 -58.3827 13.2249 471.665 -26.38 -60.6479 -33.426 -1200.56 ENERGY: 3426700 6490.9312 12352.7446 4945.3495 240.5846 -113142.2079 746.7206 0.4333 0.0000 35231.6114 -53133.8328 308.6775 -88365.4442 -52946.6083 308.9538 -12354.7304 -339.9082 456482.8817 -6.7994 -7.3651 SMD 3426800 -19.0556 -9.81344 -29.6102 0 -0 50.0379 PRESSURE: 3426800 -11462.4 -181.869 80.4512 -181.869 -11805.3 -373.744 78.0581 -366.249 -13092.8 GPRESSURE: 3426800 730.115 10.8605 206.322 66.6042 344.369 -265.66 162.519 -249.324 -743.046 PRESSAVG: 3426800 734.481 56.1535 -43.8579 56.1535 414.111 10.2564 -51.6127 12.9326 -1145.9 GPRESSAVG: 3426800 732.197 44.3932 -43.6 55.8893 421.364 3.50743 -52.3556 12.6635 -1146.9 ENERGY: 3426800 6488.2025 12206.0867 4953.9778 268.6575 -113310.2413 1093.8232 1.1873 0.0000 35251.1919 -53047.1144 308.8490 -88298.3063 -52867.0323 309.1474 -12120.1370 110.4793 455373.2178 0.8968 2.2203 SMD 3426900 -18.8175 -9.43438 -29.429 0 -0 37.3816 PRESSURE: 3426900 -11764.8 100.653 -289.62 100.653 -12306.6 162.312 -295.422 170.367 -13672 GPRESSURE: 3426900 442.995 277.759 -23.9475 149.296 21.1356 211.475 -259.011 254.691 -1555.27 PRESSAVG: 3426900 723.56 87.2748 -46.4239 87.2748 393.015 93.9788 -48.9445 101.809 -1129.82 GPRESSAVG: 3426900 727.536 83.9447 -47.5029 84.3176 383.704 106.108 -44.2899 96.667 -1120.49 ENERGY: 3426900 6422.3589 12432.2720 5043.6388 262.2436 -113647.5094 1129.2721 1.2981 0.0000 35350.4754 -53005.9506 309.7189 -88356.4259 -52813.0520 309.6768 -12581.1420 -363.7141 454979.3372 -4.4144 -3.0844 SMD 3427000 -18.2757 -9.20789 -28.9839 0 -0 6.38551 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3427000 -11440.7 -234.889 -271.785 -234.889 -11799.2 409.633 -268.921 408.135 -13307.9 GPRESSURE: 3427000 819.293 -31.4143 -135.622 -125.129 649.929 425.58 29.1339 345.24 -1132.04 PRESSAVG: 3427000 712.279 45.7558 39.8958 45.7558 444.988 169.552 37.1316 174.399 -1145.45 GPRESSAVG: 3427000 706.758 51.0902 34.3549 40.7805 446.783 159.298 35.6458 178.413 -1146 TIMING: 3427000 CPU: 79750.4, 0.0233342/step Wall: 79750.4, 0.0233342/step, 16.6775 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3427000 6552.3727 12217.4911 5007.1710 266.0345 -113655.0466 1344.8914 0.8778 0.0000 35447.1973 -52819.0108 310.5663 -88266.2081 -52634.5976 310.2259 -12182.6371 112.3952 454855.0261 3.9403 2.5143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3427000 WRITING COORDINATES TO DCD FILE AT STEP 3427000 WRITING COORDINATES TO RESTART FILE AT STEP 3427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3427000 FINISHED WRITING RESTART VELOCITIES SMD 3427100 -18.6277 -9.69306 -29.1243 0 -0 16.0695 PRESSURE: 3427100 -11867.9 290.579 -27.6341 290.579 -12371.4 412.426 -27.8165 413.884 -13312.9 GPRESSURE: 3427100 550.192 278.912 76.5329 167.285 -140.811 220.548 55.3252 238.244 -1228.14 PRESSAVG: 3427100 734.032 -46.5047 -68.8836 -46.5047 454.003 86.1088 -70.6617 85.8082 -1143.47 GPRESSAVG: 3427100 733.057 -42.4146 -69.5567 -40.0473 458.785 83.5678 -69.9698 97.1842 -1149.47 ENERGY: 3427100 6435.1536 12319.6440 5055.8011 256.6379 -113267.9967 986.8395 0.6983 0.0000 35326.5904 -52886.6319 309.5096 -88213.2223 -52697.7401 310.3809 -12517.3913 -272.9210 455912.1899 14.8557 14.1228 SMD 3427200 -18.8389 -9.96368 -28.9711 0 -0 5.35677 PRESSURE: 3427200 -11435.9 285.148 -418.089 285.148 -11701 271.993 -413.229 277.108 -13218 GPRESSURE: 3427200 916.801 210.221 -62.5315 199.511 420.246 109.122 -24.482 166.409 -1069.62 PRESSAVG: 3427200 755.111 -33.7496 -23.2704 -33.7496 310.872 185.591 -22.0278 186.5 -1152.02 GPRESSAVG: 3427200 762.418 -27.0098 -13.6289 -34.0603 307.099 187.319 -33.8516 172.577 -1144.74 ENERGY: 3427200 6357.8443 12441.8962 4964.3517 262.3838 -113819.7432 1445.5243 0.8090 0.0000 35322.9369 -53023.9971 309.4776 -88346.9340 -52835.0115 309.2657 -12118.3251 89.1423 454899.5298 -28.6801 -25.0745 SMD 3427300 -18.605 -9.74444 -28.773 0 0 -8.47383 PRESSURE: 3427300 -11426.9 303.729 -613.546 303.729 -11688.1 294.006 -602.506 298.368 -13347.7 GPRESSURE: 3427300 886.944 373.356 -247.119 197.057 748.793 96.7147 -247.39 120.952 -925.585 PRESSAVG: 3427300 838.694 42.2882 -133.222 42.2882 399.657 111.949 -122.319 118.935 -1176.26 GPRESSAVG: 3427300 829.509 33.6064 -140.536 45.5164 401.211 110.985 -108.414 132.344 -1172.11 ENERGY: 3427300 6463.0742 12323.7366 4910.3015 254.0847 -113956.4480 1661.9000 1.3748 0.0000 35289.8321 -53052.1442 309.1876 -88341.9762 -52874.9298 309.8486 -12154.2400 236.7174 454347.6422 20.6965 19.5354 SMD 3427400 -18.1329 -9.77558 -28.8248 0 0 -4.94484 PRESSURE: 3427400 -11066.4 -176.386 -152.378 -176.386 -11596 155.344 -146.755 154.202 -13124.4 GPRESSURE: 3427400 975.006 45.2381 57.6378 2.31967 645.614 7.88368 -21.6375 101.054 -693.401 PRESSAVG: 3427400 768.05 27.7085 -46.9789 27.7085 404.867 186.439 -35.7604 182.63 -1092.75 GPRESSAVG: 3427400 769.835 34.8767 -38.3233 17.542 404.528 182.044 -40.251 172.418 -1105.97 ENERGY: 3427400 6344.2570 12381.9488 4986.1778 251.2022 -113607.5720 1228.4725 1.2980 0.0000 35312.6230 -53101.5927 309.3872 -88414.2156 -52911.8784 309.9888 -11928.9056 309.0730 454264.9374 26.7214 22.7962 SMD 3427500 -18.1624 -9.34641 -28.7571 0 0 -9.71836 PRESSURE: 3427500 -11103.1 -427.267 106.633 -427.267 -11636.5 415.983 115.407 417.355 -13448.2 GPRESSURE: 3427500 1066.35 -116.164 295.183 -128.601 722.629 77.4499 295.102 310.77 -1008.78 PRESSAVG: 3427500 739.533 60.633 -84.5113 60.633 385.039 3.58704 -75.1444 3.28277 -1077.39 GPRESSAVG: 3427500 734.873 62.8025 -84.7097 69.0537 382.796 16.7985 -81.588 6.86014 -1071.6 ENERGY: 3427500 6454.0862 12386.6809 5001.3450 255.3324 -113931.0842 1358.3202 0.8472 0.0000 35284.3401 -53190.1322 309.1394 -88474.4723 -53008.4536 310.1918 -12062.5870 260.0663 453704.2084 15.7267 15.3551 SMD 3427600 -18.4728 -9.72136 -29.5289 0 -0 43.8324 PRESSURE: 3427600 -11380.4 -1.8357 -216.99 -1.8357 -11801.4 590.099 -202.241 589.728 -12581.2 GPRESSURE: 3427600 1117.85 19.9543 -18.6981 240.286 526.061 367.594 -86.2393 323.912 -726.801 PRESSAVG: 3427600 695.939 81.0334 -4.99064 81.0334 374.768 121.978 6.52553 120.304 -1162.3 GPRESSAVG: 3427600 705.108 77.6291 -9.28292 70.464 370.037 123.201 3.54671 114.54 -1156.32 ENERGY: 3427600 6389.5173 12240.5371 5016.0202 260.5980 -113489.7986 1207.7310 1.7501 0.0000 35140.4309 -53233.2140 307.8786 -88373.6449 -53044.7857 308.9677 -11920.9867 305.7024 454146.1404 -30.5316 -27.0587 SMD 3427700 -18.6104 -9.96824 -29.1882 0 -0 20.0967 PRESSURE: 3427700 -11864.4 29.6737 -229.182 29.6737 -12978.2 59.8786 -223.53 59.9878 -13465.6 GPRESSURE: 3427700 293.194 73.1506 1.44843 121.558 -230.893 245.123 -44.6628 111.165 -1243.8 PRESSAVG: 3427700 748.576 146.125 -41.9816 146.125 394.315 125.623 -29.3119 124.637 -1101.89 GPRESSAVG: 3427700 736.931 129.231 -42.0779 167.048 398.849 114.378 -13.2836 118.929 -1103.61 ENERGY: 3427700 6402.2087 12282.8599 5024.1150 250.1334 -113561.9341 1146.1904 0.9812 0.0000 35231.9457 -53223.4998 308.6804 -88455.4455 -53028.3567 308.1583 -12769.4033 -393.8332 454413.0487 13.6662 10.7238 SMD 3427800 -18.7895 -9.76125 -29.3283 0 -0 29.756 PRESSURE: 3427800 -11907.9 68.4546 222.825 68.4546 -12309.5 84.6248 228.934 87.3057 -13234 GPRESSURE: 3427800 480.938 28.0698 136.461 -9.16916 415.511 80.8747 137.205 181.724 -1050.46 PRESSAVG: 3427800 680.068 127.035 -2.00662 127.035 401.608 50.3526 1.45168 51.9715 -1111.33 GPRESSAVG: 3427800 688.839 138.85 -6.82393 127.308 408.032 53.7473 -15.2642 63.7708 -1117.7 ENERGY: 3427800 6396.2979 12358.9619 4999.7759 230.2711 -113740.4403 1444.1454 0.6562 0.0000 35150.2618 -53160.0702 307.9647 -88310.3320 -52975.3395 308.5507 -12483.8026 -51.3365 453318.7580 -9.8843 -6.9425 SMD 3427900 -19.0401 -9.77661 -29.6964 0 -0 55.2607 PRESSURE: 3427900 -11472.4 64.8006 -63.3358 64.8006 -11644.8 206.906 -36.2528 212.33 -13009.7 GPRESSURE: 3427900 829.914 -209.775 -54.9778 -21.5647 712.866 82.0307 -237.926 164.67 -930.841 PRESSAVG: 3427900 770.69 68.4986 -68.4938 68.4986 453.662 87.3764 -52.7563 89.6442 -1172.08 GPRESSAVG: 3427900 768.436 61.4078 -69.0453 59.0415 443.74 97.5036 -49.5627 84.5924 -1171.16 ENERGY: 3427900 6362.6146 12340.4811 5009.5283 255.6984 -113476.7645 1249.4913 1.6916 0.0000 35195.3766 -53061.8827 308.3600 -88257.2593 -52872.8250 309.2302 -12042.2880 203.9798 454934.5921 17.4254 13.6720 SMD 3428000 -18.6571 -9.72049 -29.3258 0 -0 29.4481 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3428000 -11284.6 -63.5685 239.485 -63.5685 -11782.4 74.5885 268.14 93.7261 -13180.7 GPRESSURE: 3428000 633.069 41.0949 62.2869 -14.368 498.732 4.89941 138.841 -1.84343 -916.523 PRESSAVG: 3428000 718.77 138.873 13.5144 138.873 416.985 80.9788 37.8157 93.911 -1183.54 GPRESSAVG: 3428000 716.583 142.316 17.7677 141.692 415.729 73.0557 56.5447 91.1204 -1187.31 TIMING: 3428000 CPU: 79773.6, 0.0232453/step Wall: 79773.6, 0.0232453/step, 16.6075 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3428000 6428.4378 12310.1645 4952.5969 257.8799 -113507.8008 1197.0983 2.2554 0.0000 35315.2166 -53044.1514 309.4100 -88359.3680 -52857.6562 308.8983 -12082.5822 71.7595 455375.3195 -15.9296 -18.3342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3428000 WRITING COORDINATES TO DCD FILE AT STEP 3428000 WRITING COORDINATES TO RESTART FILE AT STEP 3428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3428000 FINISHED WRITING RESTART VELOCITIES SMD 3428100 -18.4825 -9.36695 -29.0019 0 -0 6.86814 PRESSURE: 3428100 -11156.6 -9.52577 229.398 -9.52577 -11764.8 -357.703 258.932 -352.673 -14045.6 GPRESSURE: 3428100 590.759 98.7232 152.567 20.058 155.385 -134.057 -55.2872 -208.369 -1920.51 PRESSAVG: 3428100 739.788 104.866 17.6625 104.866 485.082 -7.11509 47.0858 2.58179 -1221.52 GPRESSAVG: 3428100 739.124 112.346 23.2795 108.692 482.815 -18.635 34.5298 13.0136 -1210.08 ENERGY: 3428100 6418.3449 12190.5972 5013.0660 234.6991 -113307.0133 1014.8484 1.3681 0.0000 35466.7024 -52967.3872 310.7372 -88434.0896 -52771.1543 310.0559 -12322.3225 -391.4571 454949.9823 1.1152 3.9514 SMD 3428200 -18.3362 -8.64649 -29.0029 0 -0 6.87015 PRESSURE: 3428200 -11194.8 -43.5609 402.061 -43.5609 -11591 -31.259 431.844 -30.424 -13211.6 GPRESSURE: 3428200 884.272 -18.1469 270.996 -43.816 560.397 87.1767 462.978 164.732 -1274.35 PRESSAVG: 3428200 795.792 109.165 102.492 109.165 439.175 11.6124 127.741 13.5517 -1241.91 GPRESSAVG: 3428200 803.258 110.533 99.0173 97.0022 450.551 19.6618 115.4 8.99504 -1251.12 ENERGY: 3428200 6438.0115 12196.4253 5038.3210 239.4428 -113493.7539 1100.4338 1.6697 0.0000 35405.4803 -53073.9695 310.2008 -88479.4499 -52892.8783 309.9194 -11999.1311 56.7734 453898.4170 -2.3155 0.8962 LDB: ============= START OF LOAD BALANCING ============== 79822.6 LDB: ============== END OF LOAD BALANCING =============== 79822.6 SMD 3428300 -18.6276 -8.59807 -28.874 0 0 -2.15043 PRESSURE: 3428300 -11739.3 342.117 190.316 342.117 -12072.5 34.6439 212.109 36.4784 -13354 GPRESSURE: 3428300 460.005 280.466 166.404 413.365 250.985 -14.3793 -112.071 131.367 -1048.95 PRESSAVG: 3428300 694.744 89.2845 184.381 89.2845 425.158 55.553 210.992 56.4642 -1141.54 GPRESSAVG: 3428300 694.9 88.0718 192.52 83.8137 424.629 51.2508 215.885 59.3573 -1141.93 ENERGY: 3428300 6335.8635 12230.4992 4988.8577 259.0450 -113262.3642 1135.4982 1.2725 0.0000 35223.7986 -53087.5294 308.6090 -88311.3280 -52896.7072 309.9390 -12388.5888 -112.6537 455317.6186 -7.2118 -7.4656 LDB: ============= START OF LOAD BALANCING ============== 79824.9 LDB: TIME 79824.9 LOAD: AVG 1.54708 MAX 1.59918 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26275 LDB: TIME 79824.9 LOAD: AVG 1.54708 MAX 1.59918 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26275 LDB: ============== END OF LOAD BALANCING =============== 79824.9 SMD 3428400 -18.5516 -9.00545 -28.7434 0 0 -11.2996 PRESSURE: 3428400 -11691.3 518.908 485.028 518.908 -11867.3 144.225 489.672 140.768 -13486.7 GPRESSURE: 3428400 454.184 174.929 333.154 152.246 516.292 -130.841 211.81 -58.3204 -855.412 PRESSAVG: 3428400 667.55 101.029 208.421 101.029 433.385 -46.1682 223.39 -46.7592 -1134.4 GPRESSAVG: 3428400 670.925 106.586 195.558 110.043 428.982 -31.5093 227.899 -55.0436 -1129.93 ENERGY: 3428400 6425.9639 12247.7630 5052.9045 263.8951 -113787.9412 1328.8455 0.4702 0.0000 35374.4036 -53093.6954 309.9285 -88468.0990 -52910.2049 309.2267 -12348.4132 38.3548 454389.6734 -11.1550 -10.0081 SMD 3428500 -18.5868 -8.62697 -28.8554 0 0 -3.58722 PRESSURE: 3428500 -12056.4 523.055 -234.799 523.055 -12329.2 132.487 -239.2 140.955 -13071.8 GPRESSURE: 3428500 141.167 312.157 -151.718 419.496 50.8689 21.4708 -229.903 32.1869 -1084.85 PRESSAVG: 3428500 731.448 190.154 107.848 190.154 425.282 4.8068 105.957 9.95492 -1186.64 GPRESSAVG: 3428500 726.402 176.424 117.198 191.318 425.631 9.19086 94.6902 11.6517 -1189.11 ENERGY: 3428500 6484.9615 12195.1765 5065.6942 261.9553 -113395.9230 1053.9243 0.4139 0.0000 35270.4492 -53063.3482 309.0177 -88333.7974 -52880.0595 310.0109 -12485.8099 -297.6044 455216.1597 -9.9690 -12.3583 SMD 3428600 -18.8755 -8.52199 -28.9817 0 -0 5.12373 PRESSURE: 3428600 -11774.9 -292.468 252.431 -292.468 -12102.9 -254.759 247.022 -251.534 -13691.3 GPRESSURE: 3428600 312.071 -44.2177 216.36 25.7935 55.6483 -134.041 135.121 -60.7782 -1865.54 PRESSAVG: 3428600 703.242 225.754 7.72713 225.754 398.655 -41.1075 4.1574 -33.1125 -1091.16 GPRESSAVG: 3428600 701.724 227.03 2.64461 232.588 394.081 -45.2866 20.2328 -22.0237 -1092.83 ENERGY: 3428600 6420.8433 12354.6886 4932.4290 258.6199 -113165.5650 1009.2456 0.5988 0.0000 35049.3386 -53139.8013 307.0805 -88189.1399 -52957.0940 308.5493 -12523.0438 -499.2728 455483.0595 3.5777 0.9907 SMD 3428700 -19.155 -8.92604 -29.1347 0 -0 15.6789 PRESSURE: 3428700 -11127 60.0222 204.704 60.0222 -12417.8 227.202 209.852 230.002 -12805.6 GPRESSURE: 3428700 900.577 250.782 187.727 103.997 23.6304 155.576 268.523 227.441 -784.145 PRESSAVG: 3428700 790.541 69.4992 13.1032 69.4992 360.333 10.5237 10.4982 14.0669 -1142.91 GPRESSAVG: 3428700 795.368 88.5589 5.99614 67.8518 358.458 8.785 5.13697 17.0725 -1142.19 ENERGY: 3428700 6329.4143 12364.1752 4972.6955 232.8096 -113565.2644 1184.1564 1.1046 0.0000 35367.4799 -53113.4287 309.8679 -88480.9087 -52928.4589 308.7200 -12116.7797 46.6875 454776.9368 2.6533 3.8795 SMD 3428800 -19.0175 -9.42798 -29.1663 0 -0 17.8097 PRESSURE: 3428800 -11577.4 -251.5 112.42 -251.5 -11789.8 -28.472 119.085 -39.2668 -13302.2 GPRESSURE: 3428800 552.331 -92.2021 1.67847 -51.5593 360.094 -50.1931 105.756 -98.8554 -1009.97 PRESSAVG: 3428800 778.371 211.412 103.783 211.412 338.682 11.4814 111.125 5.20549 -1056.17 GPRESSAVG: 3428800 772.174 201.081 110.346 207.198 345.916 14.1523 113.769 -13.0149 -1049.49 ENERGY: 3428800 6414.2114 12193.7978 4990.6891 239.5635 -113184.6295 1072.1812 0.8775 0.0000 35103.8163 -53169.4928 307.5578 -88273.3090 -52989.2352 307.8799 -12223.1286 -32.5141 454952.2975 20.2928 22.8658 SMD 3428900 -19.0526 -9.5534 -29.51 0 -0 41.6162 PRESSURE: 3428900 -11262.6 -67.6437 190.889 -67.6437 -11767.2 -107.091 194.342 -113.796 -13446.1 GPRESSURE: 3428900 887.694 126.007 125.8 156.179 441.165 -69.551 238.093 -0.627189 -956.823 PRESSAVG: 3428900 811.598 204.755 63.9111 204.755 314.283 58.9611 67.0784 51.5592 -1069.55 GPRESSAVG: 3428900 813.598 212.552 65.4162 197.911 313.921 54.9611 56.4556 60.2078 -1075.95 ENERGY: 3428900 6396.9225 12382.0485 5037.0754 247.9186 -113560.3536 1343.0352 0.7147 0.0000 35055.6350 -53097.0036 307.1357 -88152.6386 -52909.5692 308.4029 -12158.5958 124.0118 454869.0987 18.7780 17.1889 SMD 3429000 -19.1936 -9.38484 -29.7278 0 -0 56.6836 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3429000 -11436.2 -176.387 19.9367 -176.387 -11690.9 -68.571 29.2158 -66.7903 -13441.2 GPRESSURE: 3429000 1145.75 -29.3008 -196.295 -98.4327 591.486 36.7242 -85.8513 145.722 -1147.26 PRESSAVG: 3429000 660.64 79.4556 135.035 79.4556 368.021 51.5997 144.55 49.3024 -1152.95 GPRESSAVG: 3429000 658.658 67.3314 126.668 87.2809 366.861 47.8553 156.909 47.0682 -1147.53 TIMING: 3429000 CPU: 79796.8, 0.02323/step Wall: 79796.8, 0.02323/step, 16.5901 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3429000 6421.9794 12242.2372 5056.7680 242.5509 -113542.3388 1241.1073 0.2412 0.0000 35156.7048 -53180.7499 308.0212 -88337.4547 -52999.9801 308.6735 -12189.4408 196.6586 454691.5157 -41.4304 -40.6704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3429000 WRITING COORDINATES TO DCD FILE AT STEP 3429000 WRITING COORDINATES TO RESTART FILE AT STEP 3429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3429000 FINISHED WRITING RESTART VELOCITIES SMD 3429100 -19.0219 -9.67483 -29.3742 0 -0 32.0457 PRESSURE: 3429100 -11177.5 -81.5399 -20.1238 -81.5399 -11338.4 -27.8559 -10.3238 -23.5847 -13414.7 GPRESSURE: 3429100 1051.18 -185.618 -133.946 -81.9321 784.673 -12.7507 -94.1464 87.6225 -1007.92 PRESSAVG: 3429100 794.344 86.9734 102.014 86.9734 466.023 65.6068 113.398 67.9703 -1252.93 GPRESSAVG: 3429100 798.953 86.8218 105.781 78.6379 461.295 58.3001 113.909 65.8873 -1255.08 ENERGY: 3429100 6345.6467 12211.7162 5047.8015 255.6591 -113315.7402 1303.5161 0.6676 0.0000 34959.9443 -53190.7887 306.2973 -88150.7330 -53008.1002 308.1454 -11976.8883 275.9750 455270.4150 2.4774 1.7242 SMD 3429200 -19.1132 -9.20414 -29.364 0 -0 31.2686 PRESSURE: 3429200 -11360.9 -152.02 -297.073 -152.02 -11555.4 105.141 -289.733 112.95 -13270.9 GPRESSURE: 3429200 885.923 -160.904 -140.154 -243.327 717.83 -35.6881 -383.747 46.9274 -917.791 PRESSAVG: 3429200 737.432 46.1311 -59.8763 46.1311 345.166 37.6654 -48.7856 47.4173 -1169.64 GPRESSAVG: 3429200 726.572 34.7837 -53.8916 57.1898 349.846 41.0575 -46.2316 57.0011 -1171.35 ENERGY: 3429200 6431.7786 12222.1710 5031.3155 248.6308 -113351.1140 1267.8087 0.8994 0.0000 34969.0418 -53179.4683 306.3770 -88148.5100 -52996.2900 308.1936 -12062.4106 228.6540 455599.5517 -29.0129 -31.6450 SMD 3429300 -19.1671 -8.67228 -28.9657 0 -0 3.52009 PRESSURE: 3429300 -12190.6 227.99 -57.9436 227.99 -12022.9 -264.546 -61.272 -252.389 -13892.7 GPRESSURE: 3429300 178.311 143.898 259.362 131.531 83.4094 -199.13 -22.9569 -282.679 -1702.48 PRESSAVG: 3429300 656.678 66.9058 -59.2216 66.9058 495.004 -76.5479 -54.3795 -66.044 -1130.75 GPRESSAVG: 3429300 668.185 84.6228 -59.9576 53.932 483.714 -57.0518 -61.7121 -76.1681 -1130.28 ENERGY: 3429300 6516.2675 12257.8466 5010.3514 240.5600 -113459.5453 1043.9048 0.7144 0.0000 35089.8351 -53300.0657 307.4353 -88389.9007 -53117.4921 308.8870 -12702.0888 -480.2524 456927.4181 6.9786 7.2058 SMD 3429400 -19.1509 -8.80398 -29.2943 0 -0 26.2805 PRESSURE: 3429400 -11488.6 268.758 -15.3776 268.758 -11898.2 -73.3998 -12.2768 -78.3906 -13232 GPRESSURE: 3429400 720.678 208.06 257.491 136.798 286.677 122.277 167.828 30.0954 -1101.87 PRESSAVG: 3429400 811.103 88.9795 60.4989 88.9795 441.911 0.00637982 60.1244 2.06202 -1286.44 GPRESSAVG: 3429400 803.33 74.2495 63.3682 97.9449 449.952 -2.25657 66.2686 0.665462 -1288.45 ENERGY: 3429400 6523.1230 12178.7942 5016.8318 246.7888 -113198.4279 1029.2985 0.7221 0.0000 34963.5714 -53239.2980 306.3291 -88202.8694 -53059.7986 307.3907 -12206.2662 -31.5052 456164.1821 -11.1419 -11.7230 SMD 3429500 -18.9254 -8.97879 -29.0384 0 -0 8.4347 PRESSURE: 3429500 -11249.5 -19.4033 -258.973 -19.4033 -11767.3 -20.3595 -256.147 -34.5204 -13090.2 GPRESSURE: 3429500 898.647 -74.5218 -54.8127 24.6011 460.311 129.138 7.64941 -143.727 -978.838 PRESSAVG: 3429500 796.495 46.5085 -53.7091 46.5085 325.008 -49.7547 -51.0634 -60.7681 -1172.42 GPRESSAVG: 3429500 798.409 55.4569 -55.0616 40.7524 330.697 -64.3157 -46.9199 -50.4548 -1173.66 ENERGY: 3429500 6401.5968 12241.7927 4972.9475 237.1175 -113673.9009 1283.7671 1.5734 0.0000 35216.0373 -53319.0686 308.5410 -88535.1058 -53132.3633 308.1600 -12035.6641 126.7067 455144.4207 -16.9739 -14.8520 SMD 3429600 -19.2559 -9.01561 -28.94 0 -0 1.53042 PRESSURE: 3429600 -11676.1 296.586 -296.668 296.586 -11494.4 131.762 -294.804 121.143 -13375 GPRESSURE: 3429600 491.008 332.911 -151.324 111.577 671.394 91.6815 -238.753 113.911 -1349.81 PRESSAVG: 3429600 798.445 79.9068 -16.8439 79.9068 558.6 46.3421 -11.0701 35.4707 -1301.04 GPRESSAVG: 3429600 800.705 77.2441 -30.1626 82.9042 557.55 48.2737 -20.7843 27.6924 -1301.34 ENERGY: 3429600 6439.7367 12407.3235 4960.3381 240.4363 -113607.5061 1356.3050 2.2242 0.0000 34946.4372 -53254.7050 306.1789 -88201.1422 -53076.3678 308.4253 -12181.8467 -62.4684 455024.5449 18.6687 18.9713 SMD 3429700 -19.129 -8.85286 -28.96 0 -0 2.84816 PRESSURE: 3429700 -11872.1 386.719 -5.58269 386.719 -12004.1 -54.9275 -1.33164 -64.2258 -13488.9 GPRESSURE: 3429700 547.608 302.923 -13.3104 307.529 280.686 58.7027 26.7778 -96.3745 -1568.92 PRESSAVG: 3429700 680.97 96.4534 25.4845 96.4534 621.184 22.9616 30.7284 11.6089 -1310.11 GPRESSAVG: 3429700 680.885 100.991 31.3847 93.0058 618.814 16.0506 36.7817 28.3772 -1307.88 ENERGY: 3429700 6473.9194 12301.4206 4999.9861 241.0755 -113484.8584 1058.5029 0.9325 0.0000 35144.1962 -53264.8252 307.9116 -88409.0215 -53079.5307 309.6262 -12455.0526 -246.8748 455099.2819 -2.6518 -2.7276 SMD 3429800 -19.2444 -9.16212 -28.8148 0 0 -7.31183 PRESSURE: 3429800 -11528.3 473.795 -275.813 473.795 -11930.9 -181.544 -283.419 -187.378 -13194.6 GPRESSURE: 3429800 881.076 309.11 -289.614 289.085 550.16 -136.195 -344.75 -229.417 -907.815 PRESSAVG: 3429800 643.352 103.159 30.2492 103.159 498.06 5.62297 28.2769 0.588392 -1136.28 GPRESSAVG: 3429800 643.722 100.685 34.3118 116.892 495.593 20.147 40.0345 -10.8176 -1131.09 ENERGY: 3429800 6411.9484 12128.7783 5032.1618 234.0610 -113479.6343 1199.7232 1.0903 0.0000 35247.8818 -53223.9894 308.8200 -88471.8712 -53045.3985 308.7325 -12217.9300 174.4736 455892.2049 1.7110 2.7425 SMD 3429900 -19.4017 -8.84113 -29.1208 0 -0 13.8805 PRESSURE: 3429900 -11881.5 -258.407 -71.3594 -258.407 -11977.8 543.198 -84.9577 541.86 -13082.8 GPRESSURE: 3429900 498.723 3.28694 -20.6673 10.388 241.363 475.474 -37.0387 331.811 -975.519 PRESSAVG: 3429900 816.11 55.361 5.01149 55.361 472.68 59.8125 -0.30675 55.4682 -1229.28 GPRESSAVG: 3429900 808.097 58.9919 11.4677 40.6143 477.074 55.2422 -14.1357 47.8203 -1231.68 ENERGY: 3429900 6375.0358 12330.6606 4989.4576 251.1921 -113512.8722 1320.7386 0.6589 0.0000 35068.6873 -53176.4412 307.2500 -88245.1286 -52987.6109 308.7445 -12314.0544 -78.4777 456241.0213 19.8378 17.8311 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3430000 -19.517 -9.29471 -29.005 0 -0 5.76656 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3430000 -11216.4 -354.785 -67.7007 -354.785 -11867.3 210.795 -88.1275 205.715 -13535.7 GPRESSURE: 3430000 984.21 10.3924 -99.3848 68.4718 670.451 11.7167 -157.203 153.389 -1411.44 PRESSAVG: 3430000 743.635 116.388 -33.8929 116.388 445.22 128.727 -53.8018 128.272 -1179 GPRESSAVG: 3430000 743.633 118.61 -43.1474 126.46 444.559 124.033 -47.7006 133.461 -1183.2 TIMING: 3430000 CPU: 79820, 0.0232076/step Wall: 79820, 0.0232076/step, 16.5677 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430000 6315.1277 12307.0403 4956.1708 243.5926 -113666.7211 1355.2810 1.6253 0.0000 35302.4030 -53185.4804 309.2977 -88487.8833 -52998.5724 308.6595 -12206.4700 81.0756 456216.0291 3.2844 1.6646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3430000 WRITING COORDINATES TO DCD FILE AT STEP 3430000 WRITING COORDINATES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART VELOCITIES SMD 3430100 -19.8011 -9.52133 -29.2995 0 -0 26.1562 PRESSURE: 3430100 -11366.5 189.965 -39.0859 189.965 -12433 846.132 -67.9462 844.146 -13321.2 GPRESSURE: 3430100 769.269 246.743 210.348 141.049 117.901 742.236 81.505 636.606 -1034.62 PRESSAVG: 3430100 726.231 104.718 -45.4017 104.718 438.105 124.29 -71.4324 120.13 -1116.09 GPRESSAVG: 3430100 730.901 97.3581 -33.3455 106.374 435.011 125.934 -82.6356 112.887 -1110.81 ENERGY: 3430100 6206.2163 12451.7252 5013.8607 235.0756 -113626.5738 1188.9910 2.3082 0.0000 35351.5627 -53176.8340 309.7284 -88528.3967 -52980.2392 309.0492 -12373.5432 -49.1507 456083.0975 16.0821 18.3684 SMD 3430200 -19.0963 -9.06834 -29.079 0 -0 10.7664 PRESSURE: 3430200 -11371.7 -293.641 100.043 -293.641 -12132.7 420.601 67.8062 425.147 -13218.8 GPRESSURE: 3430200 669.89 -263.935 98.4862 -165.956 141.125 225.5 245.183 287.962 -1187.45 PRESSAVG: 3430200 703.091 -4.19898 34.1693 -4.19898 424.785 159.038 5.93978 158.169 -1167.88 GPRESSAVG: 3430200 709.237 -7.7148 37.6564 -11.5252 419.387 150.226 7.69283 157.363 -1173.92 ENERGY: 3430200 6433.0267 12261.7461 4968.6621 267.3764 -113384.3730 1290.6979 2.5772 0.0000 35043.1460 -53117.1406 307.0263 -88160.2866 -52937.1091 308.7942 -12241.0456 -125.4775 455909.8809 -13.3344 -15.1000 SMD 3430300 -19.1914 -9.00251 -29.0777 0 -0 10.61 PRESSURE: 3430300 -10743.1 279.716 -364.241 279.716 -11403 603.071 -390.281 604.243 -13383.8 GPRESSURE: 3430300 1115.89 300.961 -224.874 257.521 906.919 192.179 -243.732 204.81 -895.254 PRESSAVG: 3430300 719.788 -25.599 -6.79803 -25.599 411.374 160.665 -36.4757 165.276 -1190.81 GPRESSAVG: 3430300 711.071 -20.2639 -20.3298 -28.6946 418.262 152.482 -33.8745 170.674 -1187.06 ENERGY: 3430300 6382.1221 12175.3397 5034.7418 246.1445 -113524.2064 1384.2399 1.8247 0.0000 35080.9725 -53218.8214 307.3577 -88299.7938 -53032.7973 308.6374 -11843.2781 375.8503 455336.3710 -19.8830 -19.2417 SMD 3430400 -19.4478 -9.28259 -28.9668 0 -0 2.8344 PRESSURE: 3430400 -11099.9 -192.078 -263.584 -192.078 -12456.2 412.384 -275.446 409.656 -14009.8 GPRESSURE: 3430400 589.791 -108.915 -163.859 -186.427 -24.3197 75.9884 -102.81 37.9509 -1674.46 PRESSAVG: 3430400 751.523 -17.9866 -82.727 -17.9866 431.411 108.551 -97.1331 102.706 -1201.02 GPRESSAVG: 3430400 751.916 -17.2929 -87.0905 -8.71581 438.56 130.25 -88.6352 104.045 -1204.79 ENERGY: 3430400 6418.6950 12282.1188 4989.7147 254.8178 -113039.3819 847.7585 1.0229 0.0000 35044.2907 -53200.9636 307.0363 -88245.2543 -53012.9703 308.4347 -12521.9656 -369.6626 456637.9885 -6.0301 -4.7706 SMD 3430500 -19.8254 -8.78769 -28.8966 0 0 -2.11392 PRESSURE: 3430500 -11263.4 -191.749 -184.458 -191.749 -12053.1 323.561 -189.531 322.001 -13057.6 GPRESSURE: 3430500 774.375 -188.577 -199.913 -150.242 401.169 65.8642 -87.6715 57.1209 -910.871 PRESSAVG: 3430500 667.041 44.5811 -0.714807 44.5811 553.355 88.6498 -12.974 86.6223 -1175.58 GPRESSAVG: 3430500 668.345 42.6534 10.405 34.5617 549.232 90.7332 -13.9633 84.8685 -1175.18 ENERGY: 3430500 6395.6800 12268.8713 5045.5961 265.0493 -113745.3879 1241.6702 0.8466 0.0000 35278.2934 -53249.3810 309.0865 -88527.6743 -53065.9857 308.6790 -12124.7067 88.2241 454908.3603 14.9398 14.1330 SMD 3430600 -19.9417 -8.83159 -28.7076 0 0 -15.3123 PRESSURE: 3430600 -10987.4 102.795 -539.428 102.795 -12027.5 138.325 -538.263 138.588 -13972.3 GPRESSURE: 3430600 1049.43 167.536 -287.599 220.881 290.25 -47.4652 -320.31 49.2888 -1660.8 PRESSAVG: 3430600 779.469 97.8711 -59.6061 97.8711 540.482 28.3854 -56.3293 26.457 -1329.35 GPRESSAVG: 3430600 777.65 90.8942 -60.9909 103.754 534.346 22.8467 -60.4972 27.0604 -1328.9 ENERGY: 3430600 6415.4064 12200.1638 5018.8064 255.2372 -113183.7409 932.8790 0.4803 0.0000 35165.7529 -53195.0150 308.1005 -88360.7678 -53006.4485 308.8912 -12329.0563 -107.0375 456420.6315 -3.1337 -5.6354 SMD 3430700 -19.9909 -8.86485 -28.8961 0 0 -2.28327 PRESSURE: 3430700 -11362.5 -12.134 22.3691 -12.134 -12117.5 160.467 31.7971 161.427 -14025 GPRESSURE: 3430700 653.772 177.714 143.631 119.602 394.157 -58.9526 -11.4664 70.5493 -1506.46 PRESSAVG: 3430700 778.897 32.9932 -18.8296 32.9932 459.703 1.9839 -11.9895 0.737241 -1255.96 GPRESSAVG: 3430700 782.303 43.4979 -22.4789 34.5639 451.899 4.2127 -15.5077 1.59302 -1247.64 ENERGY: 3430700 6394.3783 12257.2093 5012.8847 246.8689 -113315.1503 1102.8417 0.6819 0.0000 35043.4374 -53256.8481 307.0288 -88300.2854 -53071.5377 308.4177 -12501.6385 -152.8430 455588.8060 -5.7862 -4.4778 SMD 3430800 -19.9052 -9.32112 -28.8478 0 0 -5.7089 PRESSURE: 3430800 -11190.6 -22.0977 -124.539 -22.0977 -11515.3 11.4566 -115.907 6.14438 -12710.7 GPRESSURE: 3430800 808.139 -157.88 -159.59 -134.737 604.256 -292.873 -175.218 -129.953 -625.849 PRESSAVG: 3430800 853.997 -76.5777 30.419 -76.5777 368.282 46.7997 40.7408 45.5259 -1163.9 GPRESSAVG: 3430800 860.309 -77.4813 34.9278 -75.3495 372.401 45.7228 39.2094 44.3207 -1173.1 ENERGY: 3430800 6216.6434 12287.7052 4981.7158 263.4200 -113298.7807 1108.0627 0.7939 0.0000 35143.1433 -53297.2963 307.9024 -88440.4397 -53109.7377 307.9052 -11805.5012 262.1821 454679.6673 19.4611 19.8684 SMD 3430900 -19.5623 -9.31122 -29.0669 0 -0 9.4454 PRESSURE: 3430900 -11014.1 125.103 -174.927 125.103 -11574.1 326.675 -184.617 329.358 -13278 GPRESSURE: 3430900 1178.74 0.952162 -146.17 -40.8523 751.227 181.231 -296.741 328.393 -1008.8 PRESSAVG: 3430900 821.936 -27.1919 -24.6744 -27.1919 319.26 66.2396 -24.7096 63.2634 -1219.47 GPRESSAVG: 3430900 819.672 -25.4608 -20.0156 -29.7953 324.095 68.9592 -25.9588 63.2628 -1218.02 ENERGY: 3430900 6335.1514 12268.5440 5043.8565 239.6114 -113727.6221 1420.5828 0.7621 0.0000 34991.6309 -53427.4830 306.5749 -88419.1139 -53240.5502 308.2299 -11955.3950 307.0548 454689.2904 -26.0909 -24.7501 SMD 3431000 -19.7489 -9.2626 -29.4207 0 -0 33.956 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3431000 -11668.8 196.434 -39.3797 196.434 -11853.7 359.813 -45.5868 360.229 -13102.9 GPRESSURE: 3431000 817.967 62.616 63.0209 329.606 631.57 75.0017 -87.2248 185.713 -793.589 PRESSAVG: 3431000 762.387 81.6666 26.3289 81.6666 503.036 35.4106 22.1315 35.0536 -1168.18 GPRESSAVG: 3431000 763.197 76.4837 15.5487 88.6545 503.217 28.6381 33.2588 37.0597 -1171.36 TIMING: 3431000 CPU: 79843.1, 0.0230908/step Wall: 79843.1, 0.0230908/step, 16.4779 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3431000 6373.9604 12137.0121 5029.0198 236.4607 -113623.9628 1170.0285 2.5020 0.0000 35185.6718 -53489.3074 308.2750 -88674.9792 -53309.5252 308.4866 -12208.4845 218.6494 454108.2965 32.4128 31.6840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3431000 WRITING COORDINATES TO DCD FILE AT STEP 3431000 WRITING COORDINATES TO RESTART FILE AT STEP 3431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3431000 FINISHED WRITING RESTART VELOCITIES SMD 3431100 -19.6172 -9.29217 -29.3011 0 -0 25.5759 PRESSURE: 3431100 -11497.5 -148.854 305.82 -148.854 -11722.5 84.0118 305.345 85.8104 -13267.5 GPRESSURE: 3431100 766.706 9.74063 209.023 -62.6024 365.702 -74.6889 275.438 -34.1275 -1080.38 PRESSAVG: 3431100 855.698 13.748 44.2989 13.748 335.228 25.0322 37.0655 27.1733 -1170.36 GPRESSAVG: 3431100 853.907 15.0594 44.993 15.2442 331.604 34.3336 29.484 33.6141 -1174.01 ENERGY: 3431100 6405.9092 12247.3513 4984.1013 245.1780 -113609.7005 1323.7491 2.0161 0.0000 34899.7409 -53501.6547 305.7698 -88401.3956 -53318.4132 307.3538 -12162.4737 17.3431 454745.8779 6.8560 3.8332 SMD 3431200 -18.9394 -8.80276 -28.902 0 0 -2.22206 PRESSURE: 3431200 -11713 -150.834 -297.853 -150.834 -11832.3 224.714 -279.484 232.435 -13679.3 GPRESSURE: 3431200 702.412 -26.1621 -63.1033 -198.141 339.507 -1.34089 -34.3561 103.722 -1463.65 PRESSAVG: 3431200 730.704 67.3404 59.9565 67.3404 358.711 16.8955 68.5645 23.4015 -1160.43 GPRESSAVG: 3431200 729.868 75.4637 66.595 57.1773 360.332 12.4464 72.7439 21.8521 -1155.06 ENERGY: 3431200 6327.8523 12266.9659 5000.9269 238.7809 -113404.2869 1076.2350 2.0658 0.0000 35005.8066 -53485.6534 306.6991 -88491.4600 -53307.1241 307.3558 -12408.1978 -140.5774 454730.2855 -23.6716 -21.6196 SMD 3431300 -18.994 -9.14027 -29.4661 0 -0 36.901 PRESSURE: 3431300 -11452.2 -89.9891 -149.313 -89.9891 -12177 101.109 -147.431 108.943 -13739.9 GPRESSURE: 3431300 977.606 109.959 80.4382 165.594 478.763 4.71896 0.372665 129.334 -1349.62 PRESSAVG: 3431300 793.294 -97.9475 59.9822 -97.9475 364.558 18.4733 76.3107 25.2191 -1144.59 GPRESSAVG: 3431300 782.765 -99.3689 54.0516 -83.2095 372.785 19.6817 74.8962 9.93407 -1138.91 ENERGY: 3431300 6338.8932 12286.8269 5037.2953 256.1602 -113905.9605 1493.4479 1.0450 0.0000 35069.9960 -53422.2959 307.2615 -88492.2919 -53234.4892 307.4567 -12456.3768 35.5823 453815.9704 4.4202 5.5473 SMD 3431400 -19.1961 -9.28747 -29.1571 0 -0 15.3639 PRESSURE: 3431400 -11568.6 -158.969 365.694 -158.969 -12042.7 42.0065 380.461 50.738 -13602.8 GPRESSURE: 3431400 665.712 47.206 296.292 77.1464 491.017 -35.2431 256.026 119.821 -1400.87 PRESSAVG: 3431400 778.393 25.5206 74.7869 25.5206 400.651 -28.6078 77.0772 -19.6539 -1190.86 GPRESSAVG: 3431400 782.805 23.4767 75.2394 15.8285 392.759 -17.4264 76.6872 -14.6474 -1200.97 ENERGY: 3431400 6348.3787 12168.4741 4968.5331 263.1900 -113658.3196 1138.1092 2.1450 0.0000 35367.6763 -53401.8131 309.8696 -88769.4895 -53213.7191 308.6534 -12404.7269 -81.3810 454425.5138 -3.9400 -8.4683 SMD 3431500 -19.2505 -9.32314 -29.2636 0 -0 22.6913 PRESSURE: 3431500 -11123.4 -112.575 -143.306 -112.575 -11747.5 52.1625 -142.684 63.9015 -12738.4 GPRESSURE: 3431500 744.88 -48.3044 104.898 -47.7431 527.088 -69.2052 87.9053 -0.890054 -672.945 PRESSAVG: 3431500 831.026 -65.4531 2.20769 -65.4531 410.126 -86.3308 5.46304 -79.1914 -1207.57 GPRESSAVG: 3431500 827.502 -68.7743 7.21085 -64.9589 413.88 -106.194 -3.48451 -69.3173 -1206.54 ENERGY: 3431500 6367.5334 12247.0019 5002.2190 258.3882 -113603.4370 1314.2581 1.8935 0.0000 35106.2459 -53305.8970 307.5791 -88412.1428 -53120.5918 308.0499 -11869.7530 199.6744 454137.0941 11.1947 11.6151 SMD 3431600 -18.7323 -9.52197 -29.1197 0 -0 12.6246 PRESSURE: 3431600 -11761.7 -218.147 -424.161 -218.147 -11382.5 37.5751 -425.229 51.4418 -13291.9 GPRESSURE: 3431600 399.211 -127.55 -174.039 -85.2678 657.683 -79.7079 -96.5341 -112.344 -1153.07 PRESSAVG: 3431600 588.495 -67.7881 89.2364 -67.7881 511.319 3.49061 87.0966 17.6971 -1129.85 GPRESSAVG: 3431600 597.565 -62.974 81.7196 -65.661 507.497 12.5092 96.4606 15.0165 -1131.09 ENERGY: 3431600 6452.8649 12087.4549 4987.7683 251.3582 -113382.8283 1324.5185 1.3668 0.0000 35055.5428 -53221.9539 307.1349 -88277.4967 -53040.8487 308.4856 -12145.3587 -32.0600 454857.8411 -10.0136 -8.6744 SMD 3431700 -19.2804 -9.0726 -29.0021 0 -0 4.38196 PRESSURE: 3431700 -11455.4 -68.9728 -166.017 -68.9728 -11267 228.999 -163.395 234.135 -12605.4 GPRESSURE: 3431700 634.29 -12.7066 -147.181 42.7837 779.599 83.6125 -180.782 140.813 -766.653 PRESSAVG: 3431700 636.034 -75.3985 -140.168 -75.3985 472.851 19.212 -137.125 30.4776 -1163 GPRESSAVG: 3431700 629.744 -83.071 -141.806 -63.6234 467.485 22.2281 -129.755 34.0495 -1157.79 ENERGY: 3431700 6349.2552 12226.3430 4979.8520 239.0211 -113552.6590 1430.7934 1.2071 0.0000 35035.4985 -53290.6886 306.9592 -88326.1871 -53098.6331 307.6925 -11775.9487 215.7456 455572.5222 -18.0371 -20.1866 SMD 3431800 -19.8107 -8.56415 -28.6748 0 0 -18.4285 PRESSURE: 3431800 -11177 -534.328 -100.677 -534.328 -11593.4 116.744 -98.2237 106.663 -13346.1 GPRESSURE: 3431800 717.783 -179.586 -48.447 -238.886 303.311 110.954 -44.6055 74.1552 -1124.63 PRESSAVG: 3431800 666.649 -46.2164 -55.4999 -46.2164 373.426 146.689 -53.0673 143.673 -1029.02 GPRESSAVG: 3431800 669.537 -35.9509 -52.028 -60.1219 378.028 150.462 -65.9684 142.961 -1030.57 ENERGY: 3431800 6464.0968 12135.6192 4923.5345 228.5798 -113367.6212 1165.9656 0.6847 0.0000 35116.9057 -53332.2348 307.6725 -88449.1405 -53150.8859 307.7357 -12038.8416 -34.5132 455678.1720 3.6856 5.6649 SMD 3431900 -19.6632 -8.74865 -28.514 0 0 -29.6704 PRESSURE: 3431900 -11209.3 -673.614 23.8006 -673.614 -11865.2 -71.8745 29.6034 -80.4865 -13815.5 GPRESSURE: 3431900 582.022 -431.442 117.835 -354.997 188.76 -12.4882 -115.053 -131.408 -1661.9 PRESSAVG: 3431900 673.896 -101.854 -17.342 -101.854 434.182 146.721 -16.4051 135.016 -1165.63 GPRESSAVG: 3431900 678.883 -112.964 -15.5882 -104.361 436.523 143.395 -16.7599 124.897 -1161.54 ENERGY: 3431900 6370.8317 12196.0106 4982.2352 249.8426 -113220.6382 1086.8159 1.3253 0.0000 34905.8923 -53427.6845 305.8237 -88333.5769 -53239.6991 307.3099 -12296.6756 -297.0398 455542.5245 -19.1833 -15.3773 SMD 3432000 -19.5915 -8.6021 -29.0782 0 -0 9.46472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3432000 -11826.3 -159.878 241.812 -159.878 -11756.8 92.8208 241.678 83.0349 -13752.5 GPRESSURE: 3432000 534.736 -92.7867 397.289 -18.7505 404.115 -35.652 363.281 91.8883 -1544.11 PRESSAVG: 3432000 765.604 -43.5269 103.423 -43.5269 414.777 93.8019 109.417 85.0927 -1140.6 GPRESSAVG: 3432000 773.426 -40.5301 101.689 -36.8204 413.719 103.436 118.932 91.7726 -1137.35 TIMING: 3432000 CPU: 79866.3, 0.0231925/step Wall: 79866.3, 0.0231925/step, 16.544 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3432000 6442.4818 12144.4526 4954.4268 253.4120 -113474.6417 1122.0667 1.4511 0.0000 35140.7642 -53415.5865 307.8815 -88556.3507 -53232.4349 307.2580 -12445.2014 -201.7521 454135.9320 13.2596 16.5994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3432000 WRITING COORDINATES TO DCD FILE AT STEP 3432000 WRITING COORDINATES TO RESTART FILE AT STEP 3432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3432000 FINISHED WRITING RESTART VELOCITIES SMD 3432100 -19.798 -8.76679 -29.1764 0 -0 16.2164 PRESSURE: 3432100 -12165.9 -378.465 34.2568 -378.465 -12034.2 -70.1716 21.4136 -81.0647 -13809 GPRESSURE: 3432100 336.518 -360.841 170.642 -289.418 197.095 -217.515 146.164 -101.707 -1311.16 PRESSAVG: 3432100 752.034 -99.3145 -6.3907 -99.3145 470.959 69.7113 -14.7464 60.0748 -1112.33 GPRESSAVG: 3432100 758.524 -87.6901 -10.0842 -102.292 463.577 53.7188 -15.4696 61.7556 -1116.07 ENERGY: 3432100 6457.0234 12359.5425 4986.4949 255.9165 -113475.9770 1065.5677 1.8377 0.0000 34961.7562 -53387.8381 306.3132 -88349.5943 -53203.3049 308.1154 -12669.6958 -259.1832 454500.1347 36.8892 35.3444 SMD 3432200 -19.608 -9.20645 -28.9871 0 -0 2.9942 PRESSURE: 3432200 -11749.1 -32.9585 11.8271 -32.9585 -11479.2 120.845 12.3808 107.154 -13452.3 GPRESSURE: 3432200 855.207 -95.5466 229.369 -52.2206 650.853 209.647 50.4044 83.0253 -788.82 PRESSAVG: 3432200 764.412 31.0193 32.1449 31.0193 419.892 60.6927 27.2963 48.742 -1209.09 GPRESSAVG: 3432200 752.722 12.7917 35.2003 26.5076 423.702 61.5082 27.9698 44.1413 -1202.2 ENERGY: 3432200 6307.7686 12200.8155 5042.5289 245.5683 -113691.2220 1385.0539 1.8422 0.0000 35205.2702 -53302.3745 308.4467 -88507.6447 -53119.5492 308.1559 -12226.8937 239.0802 453439.9708 -8.2613 -8.5908 LDB: ============= START OF LOAD BALANCING ============== 79915.3 LDB: ============== END OF LOAD BALANCING =============== 79915.3 SMD 3432300 -19.1067 -9.35849 -29.338 0 -0 27.3022 PRESSURE: 3432300 -11604.7 -52.1324 65.4595 -52.1324 -11667.9 117.715 62.296 99.6721 -12894.8 GPRESSURE: 3432300 757.657 -78.8638 179.701 69.8012 554.004 52.9123 173.067 127.587 -654.171 PRESSAVG: 3432300 799.273 7.82701 -20.2512 7.82701 352.313 129.112 -18.4927 114.727 -1028.97 GPRESSAVG: 3432300 788.272 9.111 -22.7515 12.4619 350.933 135.875 -25.3698 120.776 -1039.04 ENERGY: 3432300 6348.7089 12153.2875 4987.3131 246.8605 -113673.1945 1317.2116 1.3917 0.0000 35233.2854 -53385.1359 308.6921 -88618.4213 -53196.2427 308.0707 -12055.7924 219.1633 454140.5467 40.8724 33.3874 LDB: ============= START OF LOAD BALANCING ============== 79917.7 LDB: TIME 79917.7 LOAD: AVG 1.5514 MAX 1.6195 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26715 LDB: TIME 79917.7 LOAD: AVG 1.5514 MAX 1.6195 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26715 LDB: ============== END OF LOAD BALANCING =============== 79917.7 SMD 3432400 -18.9439 -9.50725 -29.3207 0 -0 26.0346 PRESSURE: 3432400 -11324.2 -379.33 -686.164 -379.33 -11667.5 -54.1004 -681.791 -68.0523 -13256.5 GPRESSURE: 3432400 753.458 -103.42 -408.203 -86.1149 598.08 -60.699 -214.895 -20.0821 -988.145 PRESSAVG: 3432400 663.944 -69.1912 -35.7812 -69.1912 397.544 -54.2007 -35.5536 -70.6565 -1083.93 GPRESSAVG: 3432400 662.072 -61.4188 -42.2084 -68.8275 402.083 -49.4276 -29.5835 -73.3155 -1082.13 ENERGY: 3432400 6399.8648 12221.5661 4938.8095 244.9993 -113553.7053 1224.2920 1.4776 0.0000 35194.7493 -53327.9467 308.3545 -88522.6960 -53146.3736 308.4340 -12082.7488 121.1311 454412.8248 -7.4813 -5.9929 SMD 3432500 -18.8404 -9.27183 -29.2581 0 -0 21.6174 PRESSURE: 3432500 -11142.6 -448.793 -652.074 -448.793 -11440.3 -153.948 -645.361 -162.76 -13282.4 GPRESSURE: 3432500 1045.06 -233.601 -391.455 -315.999 394.271 -319.5 -254.586 -133.979 -1092.72 PRESSAVG: 3432500 756.058 -68.8904 -130.047 -68.8904 389.069 103.907 -123.822 93.5721 -1098.42 GPRESSAVG: 3432500 770.541 -63.3762 -113.316 -70.5549 381.351 84.3852 -138.449 92.5981 -1097.88 ENERGY: 3432500 6329.7043 12113.2180 5019.7078 233.3127 -113463.9950 1274.8569 1.4640 0.0000 35329.4478 -53162.2834 309.5346 -88491.7313 -52972.7165 308.9105 -11955.0969 115.5383 455235.1441 15.5681 18.0048 SMD 3432600 -18.9797 -9.26105 -29.1827 0 -0 16.3056 PRESSURE: 3432600 -11595.3 -82.8254 84.7258 -82.8254 -11222.7 123.018 83.732 113.43 -12803.4 GPRESSURE: 3432600 623.283 139.059 51.9739 196.503 717.968 45.084 -120.563 17.0758 -723.858 PRESSAVG: 3432600 659.132 36.3359 -173.244 36.3359 382 -90.9904 -166.526 -99.4479 -967.436 GPRESSAVG: 3432600 655.817 33.3635 -181.171 40.6182 393.36 -82.3517 -162.134 -98.6342 -971.484 ENERGY: 3432600 6395.0379 12145.4837 4981.0311 245.8850 -113803.0726 1447.1337 1.1110 0.0000 35451.1233 -53136.2669 310.6007 -88587.3902 -52952.2819 309.7730 -11873.8127 205.7977 454073.5804 24.5653 25.8974 SMD 3432700 -18.6947 -9.42033 -28.8598 0 0 -6.19971 PRESSURE: 3432700 -11423.4 -267.98 -24.8421 -267.98 -12122.9 -222.527 -43.6313 -223.074 -13023.9 GPRESSURE: 3432700 877.428 -127.109 -56.8983 -155.256 251.802 11.1415 162.695 -13.7864 -965.088 PRESSAVG: 3432700 610.073 13.9634 -50.7223 13.9634 447.042 17.7859 -57.9901 14.5672 -1100.02 GPRESSAVG: 3432700 606.673 9.95578 -50.9559 5.90591 446.062 11.4851 -49.3212 14.355 -1096.49 ENERGY: 3432700 6366.3464 12259.7581 4999.0852 258.4855 -113691.6323 1388.7950 1.1933 0.0000 35243.2828 -53174.6861 308.7797 -88417.9689 -52991.8427 309.8822 -12190.0472 54.7142 454657.2684 -14.3035 -14.5860 SMD 3432800 -19.0005 -9.11417 -28.8606 0 0 -6.21409 PRESSURE: 3432800 -11623.5 -330.229 -175.229 -330.229 -10992 -101.977 -198.015 -99.2144 -13049.7 GPRESSURE: 3432800 1124.78 -143.578 94.5579 -306.157 1371.32 269.838 -19.5933 116.867 -779.758 PRESSAVG: 3432800 656.439 -41.8125 2.01865 -41.8125 480.553 4.44176 -17.929 4.24157 -1145.16 GPRESSAVG: 3432800 664.591 -37.3185 1.21519 -43.4607 485.194 18.3934 -8.83222 9.95855 -1143.45 ENERGY: 3432800 6382.9599 12305.9366 4991.1731 252.1088 -113641.6136 1436.4178 2.7728 0.0000 35179.5380 -53090.7066 308.2212 -88270.2446 -52906.6686 309.5773 -11888.3848 572.1130 453552.9256 -2.7216 2.1121 SMD 3432900 -19.6819 -8.80319 -28.8659 0 0 -5.91429 PRESSURE: 3432900 -11580.1 192.02 -71.7809 192.02 -11717.3 49.5666 -75.9262 44.5777 -13427.9 GPRESSURE: 3432900 954.186 358.602 32.8268 126.942 540.404 76.9417 -67.3244 67.2531 -1112.84 PRESSAVG: 3432900 753.886 41.284 67.5206 41.284 408.53 46.4547 54.7021 45.2567 -1158.12 GPRESSAVG: 3432900 747.136 37.1527 64.2201 49.0463 401.259 40.299 51.4783 31.986 -1159.03 ENERGY: 3432900 6443.0740 12234.6679 4992.7913 250.5532 -113475.0792 1114.8538 2.4257 0.0000 35200.5393 -53236.1740 308.4052 -88436.7133 -53053.4273 308.8921 -12241.7818 127.2500 454342.2347 1.4310 -3.5450 SMD 3433000 -19.848 -8.8491 -28.8572 0 0 -6.58326 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3433000 -11694.6 -240.63 43.4777 -240.63 -11519.1 76.7685 42.7531 66.7641 -13479.9 GPRESSURE: 3433000 769.264 66.6793 71.1873 75.4743 710.405 -51.5814 173.396 -24.666 -1236.41 PRESSAVG: 3433000 730.736 60.3275 42.0776 60.3275 520.881 29.1552 40.0652 21.0109 -1230.68 GPRESSAVG: 3433000 727.319 63.7496 48.0384 58.5555 523.737 23.3592 31.6214 32.1561 -1236.57 TIMING: 3433000 CPU: 79889.5, 0.0231944/step Wall: 79889.5, 0.0231944/step, 16.5389 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3433000 6379.0961 12252.7070 4959.8455 239.9615 -113242.7159 1097.3058 4.3447 0.0000 35223.2071 -53086.2482 308.6038 -88309.4553 -52907.4417 309.1108 -12231.2216 81.0865 454071.2091 6.9804 4.8283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3433000 WRITING COORDINATES TO DCD FILE AT STEP 3433000 WRITING COORDINATES TO RESTART FILE AT STEP 3433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3433000 FINISHED WRITING RESTART VELOCITIES SMD 3433100 -19.8648 -8.89065 -29.1091 0 -0 10.8437 PRESSURE: 3433100 -11849.5 153.558 275.486 153.558 -12540.8 7.07221 270.539 -3.99587 -13062.3 GPRESSURE: 3433100 409.146 315.868 332.646 319.631 20.7881 -74.8436 108.483 -9.58102 -1138.94 PRESSAVG: 3433100 715.23 69.8491 -17.144 69.8491 468.698 0.545677 -22.0051 -10.3753 -1128.04 GPRESSAVG: 3433100 715.645 74.4284 -26.6675 67.2796 468.085 3.16513 -21.4547 -9.47558 -1123.02 ENERGY: 3433100 6394.2245 12243.0398 4987.2678 228.1469 -113169.2128 973.9540 1.6958 0.0000 35197.6211 -53143.2628 308.3797 -88340.8839 -52956.3864 308.9952 -12484.1869 -236.3349 455400.5392 18.6304 20.2375 SMD 3433200 -19.5657 -9.08906 -29.1469 0 -0 13.4019 PRESSURE: 3433200 -11263.5 -42.4798 96.0831 -42.4798 -11851.9 -125.342 77.2249 -131.547 -13007.2 GPRESSURE: 3433200 869.986 -24.6068 5.90596 171.641 402.793 32.5611 -10.338 -200.057 -1141.36 PRESSAVG: 3433200 671.5 61.924 90.9881 61.924 367.613 -2.49651 79.8557 -12.3667 -1018.21 GPRESSAVG: 3433200 670.324 65.3421 97.6384 54.4842 356.658 -1.035 79.7694 -16.4387 -1023.24 ENERGY: 3433200 6425.6454 12143.6559 5019.4035 270.9092 -113485.0765 1222.8405 2.0613 0.0000 35329.4184 -53071.1423 309.5344 -88400.5607 -52885.7274 309.2543 -12040.8555 43.8067 455073.0428 6.9660 1.2487 SMD 3433300 -19.5525 -8.90797 -29.281 0 -0 22.6474 PRESSURE: 3433300 -12063.2 -360.162 167.623 -360.162 -11605.5 -268.684 150.033 -278.961 -12893.1 GPRESSURE: 3433300 271.464 -200.642 213.134 -69.8108 643.339 -231.247 110.298 -288.177 -1023.23 PRESSAVG: 3433300 670.13 4.56157 50.375 4.56157 356.887 -47.3257 32.1195 -55.3932 -1064.71 GPRESSAVG: 3433300 670.58 3.42403 58.854 13.8698 356.75 -36.4128 27.6149 -51.9347 -1061.16 ENERGY: 3433300 6418.0810 12269.0033 4999.4029 261.5461 -113468.2568 1142.2217 3.4175 0.0000 35347.5501 -53027.0343 309.6932 -88374.5843 -52839.1744 309.4130 -12187.2444 -36.1410 455260.7203 -12.5645 -11.2758 SMD 3433400 -19.5337 -9.2211 -29.2023 0 -0 17.114 PRESSURE: 3433400 -11653.2 -123.839 263.19 -123.839 -11839.5 47.7772 260.438 46.6105 -13281.5 GPRESSURE: 3433400 625.038 -214.5 175.614 -67.0232 196.976 -44.2078 87.3611 -16.9237 -1164.38 PRESSAVG: 3433400 611.893 -67.071 81.7941 -67.071 429.499 2.79582 69.2661 -2.24776 -1102.86 GPRESSAVG: 3433400 620.254 -68.6679 73.0066 -73.785 419.943 -5.43999 70.2051 -1.61142 -1101.59 ENERGY: 3433400 6317.4509 12207.4806 4946.2420 248.9319 -112858.8648 806.2922 2.2441 0.0000 35249.0384 -53081.1845 308.8302 -88330.2230 -52891.0698 309.1133 -12258.0819 -114.1227 455936.0240 -20.4908 -20.4653 SMD 3433500 -19.2564 -9.29404 -29.243 0 -0 19.8686 PRESSURE: 3433500 -11606.5 -170.08 140.655 -170.08 -11378.7 -405.435 129.82 -410.63 -13296 GPRESSURE: 3433500 731.936 -246.88 242.566 -151.421 477.056 -242.608 351.788 -161.417 -899.47 PRESSAVG: 3433500 620.555 -42.9673 -9.25918 -42.9673 389.716 -81.8417 -11.8555 -86.6899 -1026.01 GPRESSAVG: 3433500 622.747 -62.6879 -24.2273 -28.8936 399.936 -76.7506 -18.4618 -85.6183 -1028.94 ENERGY: 3433500 6311.7064 12347.1822 4977.9439 230.4450 -113412.7720 1391.8802 1.8825 0.0000 35172.7082 -52979.0236 308.1614 -88151.7318 -52796.1370 308.9316 -12093.7079 103.1738 455874.0074 -5.2450 -2.0848 SMD 3433600 -19.3255 -9.10768 -29.3055 0 -0 24.1427 PRESSURE: 3433600 -11862.4 -194.066 -126.211 -194.066 -11968.8 -319.011 -143.224 -318.591 -13211.3 GPRESSURE: 3433600 838.01 -74.6099 131.549 -208.368 209.078 -110.775 -75.8362 -23.0762 -949.072 PRESSAVG: 3433600 631.537 -38.983 17.0417 -38.983 488.772 -97.2454 -3.0246 -100.626 -1003.04 GPRESSAVG: 3433600 623.363 -26.146 26.3131 -46.9067 497.119 -95.7968 9.63703 -104.777 -1004.49 ENERGY: 3433600 6437.1708 12116.3898 5019.9685 242.2916 -113359.0055 1279.7047 2.1195 0.0000 35265.5072 -52995.8535 308.9744 -88261.3607 -52810.6774 309.8020 -12347.4884 32.6718 455978.9438 39.0905 38.6628 SMD 3433700 -19.1578 -9.0961 -28.9958 0 -0 2.55797 PRESSURE: 3433700 -11753.7 -349.246 -125.983 -349.246 -12076.3 -263.55 -138.667 -260.177 -12819.8 GPRESSURE: 3433700 728.085 -186.953 -63.4781 -91.7638 48.0459 -84.6732 -35.8439 -107.091 -915.726 PRESSAVG: 3433700 669.189 76.4552 64.1497 76.4552 361.026 -26.0361 48.8077 -23.612 -971.985 GPRESSAVG: 3433700 665.198 77.4907 53.1018 75.8007 354.094 -27.8612 57.1672 -36.727 -968.985 ENERGY: 3433700 6415.1561 12261.3037 5007.9922 244.0405 -113077.7393 1094.4612 1.7174 0.0000 35188.3789 -52864.6894 308.2987 -88053.0683 -52685.5393 309.3842 -12216.6196 -46.5316 457373.0672 19.4102 16.7689 SMD 3433800 -18.9403 -9.22406 -29.0621 0 -0 7.09566 PRESSURE: 3433800 -11746.8 153.024 70.2892 153.024 -11470.8 -106.45 56.5659 -104.417 -13205.5 GPRESSURE: 3433800 419.376 109.933 101.587 188.171 351.138 -145.028 -120.023 -216.675 -1306.03 PRESSAVG: 3433800 705.673 2.6027 -7.57773 2.6027 340.372 -26.6331 -21.5071 -25.2422 -972.17 GPRESSAVG: 3433800 698.777 -3.95363 -3.89725 9.21143 346.823 -36.5461 -31.0603 -12.646 -968.979 ENERGY: 3433800 6426.5836 12180.7740 4993.1534 240.7735 -113033.5018 1163.3979 1.5437 0.0000 35109.2667 -52918.0090 307.6056 -88027.2757 -52736.0013 310.3633 -12141.0495 -178.5056 456773.9317 24.6252 25.5402 SMD 3433900 -19.193 -9.01525 -29.1853 0 -0 15.5866 PRESSURE: 3433900 -11282.5 -48.6444 -141.902 -48.6444 -11565.1 158.546 -154.147 165.516 -12619.1 GPRESSURE: 3433900 1148.08 -39.2384 -175.211 50.0236 613.612 -34.2358 -90.2276 170.368 -719.366 PRESSAVG: 3433900 582.784 36.4152 -20.6804 36.4152 473.929 -9.63021 -32.9027 -6.41165 -1120.07 GPRESSAVG: 3433900 586.154 46.9173 -13.4234 21.3024 476.167 1.11812 -27.6496 -10.7056 -1127.44 ENERGY: 3433900 6454.2082 12192.4405 4916.5079 267.9549 -113388.6574 1376.2722 1.6057 0.0000 35326.4959 -52853.1720 309.5088 -88179.6679 -52673.1503 309.4158 -11822.2090 347.4406 456189.9224 -21.1204 -21.7051 SMD 3434000 -19.7885 -8.5496 -29.0426 0 -0 5.59858 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3434000 -11356.5 12.0403 401.348 12.0403 -11253.3 42.6141 388.471 48.7812 -13007.3 GPRESSURE: 3434000 758.798 77.6127 472.075 239.682 729.877 30.125 245.78 -45.7189 -836.355 PRESSAVG: 3434000 703.388 -33.126 124.03 -33.126 448.543 -27.0451 115.531 -21.1605 -1071.61 GPRESSAVG: 3434000 707.634 -44.5214 130.401 -26.502 450.888 -31.0245 102.606 -20.3621 -1067.05 TIMING: 3434000 CPU: 79912.7, 0.0231919/step Wall: 79912.7, 0.0231919/step, 16.5307 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3434000 6435.9234 12262.4052 4997.9795 241.6039 -113362.5979 1413.6927 0.6054 0.0000 35190.6730 -52819.7148 308.3188 -88010.3879 -52640.3994 309.6968 -11872.3580 217.4399 456574.4158 26.7729 30.4922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3434000 WRITING COORDINATES TO DCD FILE AT STEP 3434000 WRITING COORDINATES TO RESTART FILE AT STEP 3434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3434000 FINISHED WRITING RESTART VELOCITIES SMD 3434100 -19.3906 -8.48073 -29.0887 0 -0 8.73571 PRESSURE: 3434100 -11653.9 116.296 195.94 116.296 -11928.4 -285.017 181.068 -282.176 -13109.1 GPRESSURE: 3434100 552.301 227.103 148.386 134.556 412.322 -195.969 84.2839 -16.0816 -937.249 PRESSAVG: 3434100 536.156 -28.8034 171.309 -28.8034 509.724 34.0031 157.901 36.9125 -1101.65 GPRESSAVG: 3434100 539.429 -14.6726 163.238 -23.8381 507.987 37.1759 157.644 37.5516 -1100.74 ENERGY: 3434100 6395.5236 12194.8653 5005.5162 259.9260 -113227.6638 1117.3582 1.0119 0.0000 35475.7982 -52777.6643 310.8169 -88253.4626 -52589.3706 310.4177 -12230.4278 9.1244 458123.0989 -18.5915 -17.7752 SMD 3434200 -19.2113 -8.93717 -29.0774 0 -0 7.88192 PRESSURE: 3434200 -11805.5 76.9475 126.923 76.9475 -12166.6 -281.3 93.0608 -277.855 -13520.3 GPRESSURE: 3434200 637.63 -54.8111 81.9269 36.8998 160.229 -258.54 120.262 23.1149 -1084.99 PRESSAVG: 3434200 736.308 20.5269 139.975 20.5269 453.976 -3.54641 111.224 -0.258338 -1179.92 GPRESSAVG: 3434200 729.09 9.62083 140.028 20.7644 454.668 -18.2354 113.51 11.5155 -1176.2 ENERGY: 3434200 6502.4825 12212.7977 5021.8850 245.2425 -113388.2116 1379.4197 2.3558 0.0000 35216.5503 -52807.4782 308.5455 -88024.0285 -52625.5731 309.6645 -12497.4688 -95.7107 457549.9884 3.4561 2.5177 SMD 3434300 -19.1438 -9.05001 -29.0154 0 -0 3.50518 PRESSURE: 3434300 -11534.8 -126.141 89.8128 -126.141 -11717.1 -72.6441 64.518 -63.9554 -13631.5 GPRESSURE: 3434300 652.298 -132.671 29.4306 3.87131 645.572 -9.32334 -40.1757 87.6955 -1283.06 PRESSAVG: 3434300 668.61 37.6459 -7.62891 37.6459 403.615 -30.4461 -34.3684 -24.0534 -1051.05 GPRESSAVG: 3434300 666.751 29.6246 -9.31558 27.363 399.185 -21.9532 -17.7236 -37.2192 -1055.41 ENERGY: 3434300 6496.1563 12180.6421 4967.9966 245.3673 -113238.1610 1301.5131 2.1584 0.0000 35222.7956 -52821.5316 308.6002 -88044.3272 -52636.7357 309.7807 -12294.4751 4.9359 456725.8189 7.0579 3.5075 SMD 3434400 -19.1957 -8.92323 -29.3892 0 -0 29.4043 PRESSURE: 3434400 -11422.5 -149.474 -54.3203 -149.474 -11556.8 -195.255 -79.6518 -186.69 -12750.5 GPRESSURE: 3434400 735.835 -122.661 84.7012 -5.29165 758.337 -83.0708 100.943 -59.9984 -854.464 PRESSAVG: 3434400 678.398 33.7699 154.315 33.7699 337.963 -64.2492 127.617 -55.7004 -1119.19 GPRESSAVG: 3434400 679.173 41.4791 154.292 44.0862 339.658 -64.2034 110.291 -44.7583 -1121.93 ENERGY: 3434400 6462.6802 12170.2603 4993.6283 249.7348 -113331.3050 1452.3999 1.9114 0.0000 35101.7772 -52898.9128 307.5399 -88000.6900 -52714.3707 309.1895 -11909.9263 213.2357 456533.7521 -34.2778 -34.3679 SMD 3434500 -18.4965 -9.37276 -29.1455 0 -0 12.3997 PRESSURE: 3434500 -11378.2 78.158 -224.153 78.158 -11505.9 -99.7567 -236.445 -100.223 -13333.6 GPRESSURE: 3434500 1023.08 -72.9821 -249.964 -94.7225 813.669 -1.68383 -106.053 30.9029 -1192.66 PRESSAVG: 3434500 671.97 87.5815 69.3362 87.5815 292.494 -35.8325 51.5651 -30.6394 -1032.78 GPRESSAVG: 3434500 674.754 91.2492 74.1603 81.1364 285.514 -28.7598 60.9634 -34.7476 -1030.73 ENERGY: 3434500 6359.9495 12165.6262 5024.0692 254.6427 -113497.4749 1463.3505 0.6165 0.0000 35336.7455 -52892.4748 309.5986 -88229.2203 -52702.3459 308.7979 -12072.5705 214.6958 456432.4894 -22.7711 -23.4886 SMD 3434600 -18.2595 -9.3061 -29.3967 0 -0 29.7867 PRESSURE: 3434600 -10898.7 155.768 128.011 155.768 -11099.3 -16.9364 129.086 -20.4088 -13092.3 GPRESSURE: 3434600 965.158 67.6752 156.669 6.23733 603.271 152.199 103.022 -30.3973 -860.068 PRESSAVG: 3434600 746.297 -56.7279 36.8016 -56.7279 321.877 -7.94764 35.7608 -10.2915 -1082.66 GPRESSAVG: 3434600 750.602 -67.6649 27.4175 -57.6996 312.679 -19.3357 42.2116 -16.6462 -1077.23 ENERGY: 3434600 6389.1238 12419.8484 4982.7837 250.2527 -113420.4754 1565.1105 1.1824 0.0000 34919.6614 -52892.5126 305.9444 -87812.1740 -52709.5359 308.3808 -11696.7553 236.1207 456673.0145 -4.8280 -4.6490 SMD 3434700 -18.2914 -9.40896 -29.3175 0 -0 24.2134 PRESSURE: 3434700 -11565 29.7574 -93.7563 29.7574 -12426.5 -220.903 -89.7604 -226.701 -13058.7 GPRESSURE: 3434700 395.258 -146.545 -92.8379 -155.267 -253.379 -13.6724 -285.732 -308.492 -910.381 PRESSAVG: 3434700 629.856 18.6389 8.29822 18.6389 418.384 6.07116 12.6895 1.06146 -1058.56 GPRESSAVG: 3434700 626.367 33.1039 15.4684 17.0991 428.193 14.9721 -0.046346 14.342 -1056.93 ENERGY: 3434700 6384.0722 12218.4690 4991.4474 266.9000 -113024.6082 1096.1648 0.9846 0.0000 35165.8343 -52900.7359 308.1012 -88066.5702 -52712.8480 308.3771 -12350.0426 -256.1671 457361.2608 -3.4412 -0.7906 SMD 3434800 -18.3026 -9.30904 -29.4383 0 -0 32.5356 PRESSURE: 3434800 -11541.8 -51.6025 311.895 -51.6025 -11646.4 463.864 313.083 449.216 -13196.4 GPRESSURE: 3434800 720.705 -44.9756 376.319 69.7735 685.141 268.618 230.163 253.619 -861.05 PRESSAVG: 3434800 718.932 40.3113 113.403 40.3113 414.353 41.3147 115.719 31.1277 -1120.71 GPRESSAVG: 3434800 715.23 39.3367 116.439 56.3936 416.745 35.4956 118.142 22.1374 -1120.03 ENERGY: 3434800 6328.8109 12218.4182 5045.3993 272.3832 -113536.0998 1360.9856 2.1243 0.0000 35459.2415 -52848.7367 310.6718 -88307.9783 -52661.0971 309.5011 -12128.2245 181.5988 456303.8223 4.1908 3.9832 SMD 3434900 -18.4049 -9.21956 -29.2431 0 -0 18.9085 PRESSURE: 3434900 -11587.5 165.091 282.692 165.091 -12093 26.7974 289.077 16.1248 -13198.5 GPRESSURE: 3434900 519.994 146.218 296.656 108.599 355.954 227.298 239.169 -134.744 -1225.2 PRESSAVG: 3434900 703.01 47.0196 125.771 47.0196 425.229 37.9264 125.51 24.3939 -1084.31 GPRESSAVG: 3434900 703.888 48.4115 123.46 40.9095 432.305 49.0383 123.813 28.8019 -1090.65 ENERGY: 3434900 6385.8724 12310.0314 4991.2847 252.8122 -113325.2020 1318.9980 1.2793 0.0000 35235.1749 -52829.7491 308.7087 -88064.9240 -52640.6911 309.8069 -12293.0211 -116.4185 456769.3638 14.6434 15.1820 SMD 3435000 -18.7353 -9.30995 -29.3244 0 -0 24.4869 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3435000 -11107.9 380.123 -212.004 380.123 -11895.7 42.9439 -223.512 33.4256 -12930.3 GPRESSURE: 3435000 1023.03 340.605 127.032 284.831 667.189 -116.295 -150.785 -164.669 -779.088 PRESSAVG: 3435000 677.383 113.056 101.804 113.056 443.296 10.2131 99.6914 -0.479621 -1212.51 GPRESSAVG: 3435000 674.986 117.505 99.184 92.2042 437.322 -0.662957 96.4232 -11.7469 -1212.66 TIMING: 3435000 CPU: 79936.1, 0.0233505/step Wall: 79936.1, 0.0233505/step, 16.6372 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3435000 6580.9448 12218.5666 4954.4565 266.9456 -113459.8357 1303.6723 1.5938 0.0000 35291.9881 -52841.6680 309.2065 -88133.6560 -52657.7054 309.4729 -11977.9517 303.7098 455869.1156 -30.6117 -33.4497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3435000 WRITING COORDINATES TO DCD FILE AT STEP 3435000 WRITING COORDINATES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART VELOCITIES SMD 3435100 -18.8425 -9.24547 -29.0267 0 -0 3.73248 PRESSURE: 3435100 -11060.4 -81.3484 -304.754 -81.3484 -12380.8 133.63 -313.798 128.993 -13324.4 GPRESSURE: 3435100 572.007 -124.631 29.2768 159.975 107.11 53.2608 -5.58024 4.67827 -1168.2 PRESSAVG: 3435100 829.51 96.214 -22.3605 96.214 407.579 54.9713 -31.8034 45.7284 -1201.12 GPRESSAVG: 3435100 828.511 86.7906 -19.231 104.939 402.2 65.5156 -24.224 43.4339 -1202.04 ENERGY: 3435100 6390.0869 12252.3898 5045.6420 278.0217 -113243.0617 1269.5537 2.4335 0.0000 35203.4111 -52801.5230 308.4304 -88004.9341 -52605.5917 309.2516 -12255.1615 -163.0290 455899.1190 11.9891 9.5577 SMD 3435200 -18.5304 -9.62455 -29.5071 0 -0 37.0372 PRESSURE: 3435200 -11016.6 129.974 -12.4198 129.974 -11320.9 -349.466 -1.86542 -359.871 -12912.4 GPRESSURE: 3435200 998.066 91.2346 216.325 28.1304 713.424 -290.651 219.025 -492.212 -1086.35 PRESSAVG: 3435200 742.287 17.1702 7.70839 17.1702 278.638 -70.6259 5.84931 -75.6503 -1150.76 GPRESSAVG: 3435200 750.367 18.7313 15.4819 29.8419 277.883 -74.0539 -3.54274 -71.4588 -1151.05 ENERGY: 3435200 6283.9237 12258.6089 4996.7523 249.5614 -112989.8258 1048.2742 2.1657 0.0000 35317.8384 -52832.7012 309.4329 -88150.5396 -52641.4491 309.6387 -11749.9317 208.3791 456276.9185 -43.2772 -40.9321 SMD 3435300 -18.414 -9.92921 -29.6417 0 -0 46.3249 PRESSURE: 3435300 -11507.7 388.397 -162.951 388.397 -12066.8 45.7875 -166.191 33.1731 -12525.2 GPRESSURE: 3435300 773.915 181.095 2.16803 359.209 196.492 -201.574 33.2178 -285.018 -390.726 PRESSAVG: 3435300 760.293 173.604 45.9382 173.604 358.104 0.755541 48.0069 -13.4312 -1085.38 GPRESSAVG: 3435300 763.23 176.044 37.401 159.469 362.528 1.02852 51.304 -13.564 -1083.54 ENERGY: 3435300 6363.7631 12288.4884 5033.8058 265.8963 -113241.2111 1185.9256 0.9335 0.0000 35259.3984 -52843.0000 308.9209 -88102.3984 -52653.6993 310.0288 -12033.2433 193.2270 455628.3914 11.0066 14.0722 SMD 3435400 -18.0866 -9.95015 -29.8275 0 -0 59.161 PRESSURE: 3435400 -11549 188.986 -200.047 188.986 -11697.3 33.3744 -210.921 22.4088 -12915.2 GPRESSURE: 3435400 905.361 383.526 -79.148 124.306 518.459 9.41847 -13.7695 6.73891 -947.033 PRESSAVG: 3435400 736.905 107.33 104.404 107.33 347.393 -2.14755 104.25 -13.783 -1061.77 GPRESSAVG: 3435400 735.226 103.268 108.86 110.614 350.917 -3.01613 104.559 -12.4224 -1064.49 ENERGY: 3435400 6397.1933 12340.8519 5041.9762 248.9831 -113319.2731 1282.3742 0.5196 0.0000 35185.7456 -52821.6291 308.2756 -88007.3747 -52636.7066 310.1152 -12053.8694 158.9289 456219.6621 7.5107 7.2194 SMD 3435500 -18.7616 -9.62719 -29.153 0 -0 12.2311 PRESSURE: 3435500 -11684.8 -275.459 -192.042 -275.459 -11471.9 -37.334 -195.318 -38.4196 -12701.2 GPRESSURE: 3435500 969.756 -47.3587 -124.878 -97.5394 933.87 -110.009 -139.999 -166.72 -665.839 PRESSAVG: 3435500 626.218 118.496 -17.8947 118.496 460.86 -2.55181 -27.9944 -8.28217 -1021.14 GPRESSAVG: 3435500 626.196 114.153 -22.2468 120.197 464.068 2.66292 -28.9968 -17.3026 -1022.89 ENERGY: 3435500 6455.5184 12339.7680 5020.1574 249.5846 -113476.9330 1439.9301 0.4940 0.0000 35223.2395 -52748.2409 308.6041 -87971.4804 -52568.0578 309.9608 -11952.6424 412.5956 455891.0123 21.9780 22.4584 SMD 3435600 -19.3578 -9.22069 -29.2409 0 -0 18.268 PRESSURE: 3435600 -11837.5 396.355 -252.788 396.355 -12538.9 40.3896 -247.026 43.147 -13662.3 GPRESSURE: 3435600 561.35 290.167 -221.22 319.172 213.506 79.5212 -184.646 84.042 -1316.83 PRESSAVG: 3435600 682.522 -5.69846 -21.7927 -5.69846 374.894 -28.888 -23.2876 -28.8083 -1089.82 GPRESSAVG: 3435600 683.58 -0.761734 -26.2046 -11.8333 371.873 -42.2379 -17.3883 -18.5972 -1087.01 ENERGY: 3435600 6403.2825 12248.3544 4983.8732 272.8053 -113121.2536 1039.2112 0.6384 0.0000 35453.5230 -52719.5656 310.6217 -88173.0887 -52525.8644 310.1478 -12679.5683 -180.6591 456508.3753 -10.8006 -10.5179 SMD 3435700 -19.0526 -9.3221 -29.3426 0 -0 25.2618 PRESSURE: 3435700 -10857.1 38.6919 110.558 38.6919 -12147.7 -20.5277 102.865 -19.9332 -12833.9 GPRESSURE: 3435700 1292.31 58.2592 -20.6249 -7.33613 499.811 14.5483 141.375 164.545 -767.348 PRESSAVG: 3435700 722.803 79.809 -12.3522 79.809 293.26 -61.1841 -13.7091 -54.6574 -1156.12 GPRESSAVG: 3435700 704.477 71.7951 -1.35152 90.123 295.959 -50.1157 -21.8425 -58.567 -1157.52 ENERGY: 3435700 6391.9277 12389.4267 5072.9692 268.8045 -113264.1859 1217.4272 0.6654 0.0000 35099.9647 -52823.0005 307.5241 -87922.9652 -52647.6790 310.2135 -11946.2332 341.5899 455706.7564 -46.6844 -52.3605 SMD 3435800 -19.0258 -9.1076 -29.1419 0 -0 11.2521 PRESSURE: 3435800 -11100 273.358 -161.61 273.358 -12260.8 -121.456 -165.544 -129.6 -13393.5 GPRESSURE: 3435800 883.444 181.208 -102.18 -1.39461 310.468 -15.3896 -87.6734 -11.9674 -1178.84 PRESSAVG: 3435800 886.312 40.5595 11.4052 40.5595 348.33 -10.4076 -0.205706 -14.3969 -1129.71 GPRESSAVG: 3435800 895.383 42.8895 0.472666 39.1088 338.305 -10.6257 8.47846 -11.5657 -1133.38 ENERGY: 3435800 6535.3957 12345.5438 5037.7463 238.3144 -113359.7059 1219.3446 1.1100 0.0000 35089.7761 -52892.4748 307.4348 -87982.2510 -52716.9549 309.7679 -12251.4577 5.0228 455495.3629 34.9778 33.4367 SMD 3435900 -19.5243 -8.75927 -29.0453 0 -0 4.46453 PRESSURE: 3435900 -11578.5 459.922 28.8203 459.922 -12542.2 -346.947 32.6023 -353.103 -12837.8 GPRESSURE: 3435900 396.645 86.5022 70.1043 309.638 -89.232 -207.505 38.8975 -237.913 -1005.89 PRESSAVG: 3435900 743.074 -28.8161 -46.0242 -28.8161 260.221 56.6651 -46.5593 49.1229 -1092.68 GPRESSAVG: 3435900 747.695 -22.3974 -39.7886 -33.4357 257.793 52.5683 -50.397 39.8999 -1090.19 ENERGY: 3435900 6301.9223 12333.9540 5025.5650 229.6507 -113168.9009 1123.5342 0.9677 0.0000 35223.9563 -52929.3507 308.6104 -88153.3070 -52738.4488 309.2466 -12319.5055 -232.8262 456427.1436 -29.7941 -28.2337 SMD 3436000 -19.6246 -8.86418 -29.2218 0 -0 16.6582 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3436000 -10568.8 -117.157 -325.003 -117.157 -11221.3 -152.621 -303.078 -153.851 -12709.1 GPRESSURE: 3436000 1273.28 144.12 -145.252 -77.3639 717.387 -36.3948 -112.477 -88.7193 -744.695 PRESSAVG: 3436000 775.801 73.0686 69.8622 73.0686 287.941 -10.4582 81.3811 -14.6539 -1027.11 GPRESSAVG: 3436000 769.219 67.4297 63.9389 82.3025 291.943 -7.11127 90.9182 -5.65374 -1031.08 TIMING: 3436000 CPU: 79959.4, 0.0233414/step Wall: 79959.4, 0.0233414/step, 16.6242 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3436000 6360.2114 12217.9976 4995.7579 262.7517 -113312.6846 1184.0192 1.2431 0.0000 35327.5752 -52963.1284 309.5182 -88290.7036 -52771.1120 309.0725 -11499.7308 415.3245 456108.7820 12.2094 10.0277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3436000 WRITING COORDINATES TO DCD FILE AT STEP 3436000 WRITING COORDINATES TO RESTART FILE AT STEP 3436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3436000 FINISHED WRITING RESTART VELOCITIES SMD 3436100 -19.7508 -9.03747 -29.7482 0 -0 53.1656 PRESSURE: 3436100 -11364.8 -127.673 228.399 -127.673 -12030.8 151.249 242.324 154.051 -13344.7 GPRESSURE: 3436100 572.281 99.7463 372.81 78.2769 75.9146 155.779 423.516 127.778 -1424.81 PRESSAVG: 3436100 761.268 -3.37013 67.6933 -3.37013 310.856 -31.4163 84.9594 -29.2865 -1150.94 GPRESSAVG: 3436100 766.539 1.01556 79.0626 -4.91284 312.045 -37.5672 74.494 -17.834 -1143.56 ENERGY: 3436100 6402.2029 12244.9349 5008.7530 241.2731 -113135.2865 1070.0037 1.0124 0.0000 35098.0204 -53069.0861 307.5070 -88167.1066 -52884.1108 309.1099 -12246.7681 -258.8723 455922.3242 -26.2707 -21.6584 SMD 3436200 -19.4567 -8.78396 -29.317 0 -0 23.1368 PRESSURE: 3436200 -11162.9 56.6463 87.1741 56.6463 -11919.1 112.651 96.8224 114.235 -13726.3 GPRESSURE: 3436200 798.421 189.587 102.852 148.283 310.813 113.252 329.269 47.9003 -1486.6 PRESSAVG: 3436200 883.892 135.594 27.2562 135.594 228.387 37.9606 43.2074 37.8482 -1100.28 GPRESSAVG: 3436200 890.366 132.176 22.3162 128.695 235.228 37.2832 41.2255 30.2204 -1092.85 ENERGY: 3436200 6455.6133 12247.0891 5014.8330 238.4982 -113638.8276 1257.1369 0.4502 0.0000 35356.5445 -53068.6623 309.7721 -88425.2068 -52881.6442 308.9877 -12269.4141 -125.7881 455308.3263 3.9994 10.9131 LDB: ============= START OF LOAD BALANCING ============== 80008.4 LDB: ============== END OF LOAD BALANCING =============== 80008.4 SMD 3436300 -19.3658 -8.75042 -29.6061 0 -0 43.1568 PRESSURE: 3436300 -11318 -160.043 200.025 -160.043 -11858.8 -322.749 200.469 -319.173 -13428 GPRESSURE: 3436300 742.456 -118.86 162.396 -194.257 158.748 -176.139 78.6263 -165.633 -1270.74 PRESSAVG: 3436300 830.804 -71.713 18.6554 -71.713 381.595 0.979882 25.1998 2.09287 -1192.4 GPRESSAVG: 3436300 831.33 -64.1892 5.02129 -67.3347 375.61 0.249715 21.8288 -0.277456 -1194.83 ENERGY: 3436300 6317.0541 12294.8523 5088.7252 247.2103 -113327.8868 1123.0653 0.6161 0.0000 35094.6042 -53161.7593 307.4771 -88256.3635 -52966.8279 308.5543 -12201.6089 -123.1784 455316.6941 6.6656 4.0375 LDB: ============= START OF LOAD BALANCING ============== 80010.7 LDB: TIME 80010.7 LOAD: AVG 1.54596 MAX 1.58679 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26273 LDB: TIME 80010.7 LOAD: AVG 1.54596 MAX 1.58679 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26273 LDB: ============== END OF LOAD BALANCING =============== 80010.7 SMD 3436400 -19.3221 -8.88081 -29.4844 0 -0 34.6276 PRESSURE: 3436400 -11569.3 -51.8617 108.771 -51.8617 -11971.9 -186.645 108.276 -183.321 -14026.1 GPRESSURE: 3436400 641.46 -111.432 -10.695 -57.4923 274.099 105.741 160.981 -21.743 -1515.4 PRESSAVG: 3436400 797.068 109.783 77.9402 109.783 342.384 -33.6247 74.802 -27.4864 -1155.53 GPRESSAVG: 3436400 795.059 103.111 89.8443 109.919 342.147 -31.3802 74.7096 -22.6649 -1154.61 ENERGY: 3436400 6466.3949 12293.3207 5034.0443 250.3670 -113667.3062 1339.9911 0.5537 0.0000 35173.7601 -53108.8744 308.1706 -88282.6345 -52926.6360 308.6188 -12522.4141 -199.9457 454767.8712 -5.3592 -5.8017 SMD 3436500 -18.955 -9.25177 -29.2828 0 -0 20.5499 PRESSURE: 3436500 -11454.4 177.97 370.322 177.97 -11670.6 -79.6667 365.445 -74.957 -12803.9 GPRESSURE: 3436500 978.825 151.348 251.065 14.3249 592.205 -116.699 132.656 -11.2723 -915.027 PRESSAVG: 3436500 728.174 20.1424 -3.06957 20.1424 349.38 -21.7912 -2.7513 -20.376 -1053.13 GPRESSAVG: 3436500 721.813 23.315 -4.73979 20.0561 350.724 -16.6899 6.94619 -35.3674 -1056.97 ENERGY: 3436500 6278.1614 12252.0769 5023.5630 256.8664 -113535.4230 1240.5085 0.4859 0.0000 35297.7661 -53185.9948 309.2571 -88483.7609 -52987.9603 308.9481 -11976.3044 218.6678 455741.2147 8.1429 5.1888 SMD 3436600 -18.3387 -9.42843 -29.4883 0 -0 34.762 PRESSURE: 3436600 -11624.7 -385.559 216.204 -385.559 -11743.6 376.257 222.143 375.879 -12772 GPRESSURE: 3436600 697.098 -218.923 242.434 -80.8593 593.595 253.894 0.873937 57.5876 -711.31 PRESSAVG: 3436600 721.892 -16.8226 116.205 -16.8226 344.696 -17.4378 112.332 -13.0248 -1117.44 GPRESSAVG: 3436600 722.346 -23.434 126.679 -13.533 344.802 -19.3555 102.925 5.49388 -1124.67 ENERGY: 3436600 6307.1982 12250.8052 4963.2366 239.4149 -113340.2126 1095.7513 0.2422 0.0000 35270.4586 -53213.1056 309.0178 -88483.5642 -53022.2122 308.4161 -12046.7667 193.1274 455644.7468 -16.9514 -19.1737 SMD 3436700 -18.8161 -9.12078 -29.5064 0 -0 35.9459 PRESSURE: 3436700 -11973.5 -37.1882 -25.3396 -37.1882 -11647.5 -95.61 -20.2156 -102.381 -13212.8 GPRESSURE: 3436700 391.439 173.867 60.8613 1.88512 385.396 -62.5382 13.048 -158.836 -1001.96 PRESSAVG: 3436700 653.751 161.292 66.8943 161.292 402.26 37.0727 73.0378 34.9983 -1015.08 GPRESSAVG: 3436700 655.116 169.982 59.8586 168.644 401.82 34.8104 77.2603 26.9043 -1005.29 ENERGY: 3436700 6409.4161 12160.9143 4979.5271 243.6291 -113437.8358 1294.4436 0.5009 0.0000 35142.1768 -53207.2279 307.8939 -88349.4047 -53022.9120 307.9901 -12277.9478 -75.0431 456781.2199 13.6435 17.2147 SMD 3436800 -19.0347 -8.91069 -29.2661 0 -0 19.1839 PRESSURE: 3436800 -11256.7 -395.869 324.694 -395.869 -11722.1 65.3103 319.226 64.1761 -12810.9 GPRESSURE: 3436800 631.962 -280.711 159.993 -74.4571 493.413 192.632 146.377 126.048 -837.247 PRESSAVG: 3436800 600.618 57.0126 107.674 57.0126 347.901 -59.6891 105.712 -64.5743 -929.075 GPRESSAVG: 3436800 614.753 56.9815 110.791 48.4128 344.047 -57.2723 107.092 -55.8974 -931.913 ENERGY: 3436800 6294.3731 12389.3910 5053.0916 227.6770 -113427.0111 1246.7384 0.7547 0.0000 35073.4292 -53141.5563 307.2916 -88214.9854 -52955.8303 308.9147 -11929.8976 96.0427 456710.8145 6.4811 8.9625 SMD 3436900 -18.8512 -9.23619 -29.0766 0 -0 5.94727 PRESSURE: 3436900 -11632.5 -74.5436 413.05 -74.5436 -12382.2 -139.478 410.645 -136.726 -13172 GPRESSURE: 3436900 723.557 -95.9171 116.77 -216.968 305.183 -155.508 74.8925 -268.899 -731.862 PRESSAVG: 3436900 743.045 -81.8088 174.192 -81.8088 203.785 6.28545 166.367 5.57956 -927.76 GPRESSAVG: 3436900 731.818 -81.5577 159.44 -81.8461 213.432 5.92642 164.56 -10.0804 -923.778 ENERGY: 3436900 6260.9924 12301.8512 5022.1340 245.9314 -113490.9068 1300.3841 1.1599 0.0000 35240.4404 -53118.0134 308.7548 -88358.4538 -52932.2545 308.3687 -12395.5711 98.9591 455998.6288 6.3563 7.1571 SMD 3437000 -18.6648 -9.91398 -29.637 0 -0 44.8136 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3437000 -11881.8 7.01486 195.506 7.01486 -12431.9 349.086 189.366 355.514 -13101.9 GPRESSURE: 3437000 527.222 -140.8 76.9766 -10.432 175.431 159.17 -164.847 98.8908 -833.854 PRESSAVG: 3437000 835.865 19.6683 103.03 19.6683 282.293 31.645 99.0206 35.9438 -1014.4 GPRESSAVG: 3437000 829.49 19.5865 111.212 16.0932 278.085 30.1748 93.0047 37.2595 -1019.96 TIMING: 3437000 CPU: 79982.6, 0.0231549/step Wall: 79982.6, 0.0231549/step, 16.485 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3437000 6408.5490 12219.0377 5024.0539 245.0392 -113447.6554 1243.9049 0.6705 0.0000 35259.2836 -53047.1167 308.9199 -88306.4003 -52861.2003 309.0899 -12471.8418 -43.7335 456738.0790 34.5851 29.2056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3437000 WRITING COORDINATES TO DCD FILE AT STEP 3437000 WRITING COORDINATES TO RESTART FILE AT STEP 3437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3437000 FINISHED WRITING RESTART VELOCITIES SMD 3437100 -18.8872 -9.52533 -29.8475 0 -0 59.3732 PRESSURE: 3437100 -11346.7 -311.531 -133.478 -311.531 -11904.3 214.055 -138.438 208.357 -13124.6 GPRESSURE: 3437100 902.445 -173.22 -165.163 -60.5072 519.319 99.9908 -113.65 42.5678 -960.707 PRESSAVG: 3437100 737.295 65.4343 63.9216 65.4343 270.885 161.678 58.0084 160.74 -933.599 GPRESSAVG: 3437100 738.586 69.0094 69.4286 68.061 269.645 156.392 59.3976 169.93 -936.974 ENERGY: 3437100 6443.8478 12161.2050 4981.7185 246.4068 -113261.7565 1308.3699 0.2014 0.0000 35015.3696 -53104.6374 306.7829 -88120.0070 -52919.1108 309.1491 -12125.2046 153.6858 456782.5282 24.8605 23.7525 SMD 3437200 -18.7675 -9.43146 -29.5581 0 -0 39.1944 PRESSURE: 3437200 -11513.2 8.17351 182.178 8.17351 -12183.1 -178.461 158.998 -176.611 -12485.9 GPRESSURE: 3437200 693.083 94.4769 106.521 31.479 339.356 -120.255 49.6903 -166.798 -608.156 PRESSAVG: 3437200 652.696 -6.6332 169.461 -6.6332 299.06 79.3014 155.143 75.0566 -956.464 GPRESSAVG: 3437200 658.633 -11.5866 166.091 -1.83279 295.902 98.1375 167.443 65.9587 -960.302 ENERGY: 3437200 6364.7442 12305.6794 5018.6183 246.2900 -113638.2889 1504.5118 0.9019 0.0000 35114.3710 -53083.1725 307.6503 -88197.5434 -52907.3920 308.3959 -12060.7152 141.4276 455995.7918 -1.5692 -1.9222 SMD 3437300 -18.4561 -9.56427 -29.512 0 -0 35.9195 PRESSURE: 3437300 -11728.7 -203.279 175.91 -203.279 -11721.2 146.26 165.039 153.93 -13470.1 GPRESSURE: 3437300 395.635 -181.375 150.124 13.0164 406.665 195.984 104.575 51.6 -1456.49 PRESSAVG: 3437300 640.328 15.7082 50.8517 15.7082 333.116 52.9759 35.5955 57.275 -1057.8 GPRESSAVG: 3437300 638.487 16.8248 57.6586 16.8004 330.806 41.8186 32.1079 56.5896 -1058.54 ENERGY: 3437300 6350.3344 12159.6589 5009.0289 219.6072 -113333.3547 1315.5459 1.0635 0.0000 35211.1793 -53066.9366 308.4985 -88278.1159 -52883.7031 309.5159 -12306.6534 -218.0648 457979.8028 -28.1169 -29.7501 SMD 3437400 -18.4997 -9.62094 -29.6737 0 -0 47.0882 PRESSURE: 3437400 -11123.2 -348.413 -284.748 -348.413 -12001.3 -180.23 -295.906 -172.203 -13459.3 GPRESSURE: 3437400 897.228 -264.165 -36.9973 -298.49 338.929 -44.2581 -63.3633 -32.9121 -1164.33 PRESSAVG: 3437400 770.431 -2.53101 135.632 -2.53101 365.895 21.3846 118.586 31.7833 -1060.56 GPRESSAVG: 3437400 766.675 1.49034 131.979 -9.25859 364.785 23.6335 102.593 37.1332 -1046.74 ENERGY: 3437400 6364.9068 12299.0381 4995.8792 236.6211 -113550.6323 1316.5437 1.2618 0.0000 35195.9143 -53140.4673 308.3647 -88336.3815 -52954.3834 308.5401 -12194.6061 23.9435 457283.2591 25.2549 28.2387 SMD 3437500 -18.7076 -9.46798 -29.4272 0 -0 29.891 PRESSURE: 3437500 -11544.5 282.605 139.01 282.605 -12301.1 -13.0255 117.778 -6.35554 -13269.6 GPRESSURE: 3437500 780.017 391.875 142.269 187.247 174.966 12.1715 326.951 163.712 -1085.71 PRESSAVG: 3437500 676.127 87.029 177.799 87.029 283.563 43.4496 157.977 50.5896 -1038 GPRESSAVG: 3437500 681.928 84.5357 168.496 98.6708 295.352 33.7526 165.07 46.343 -1045.88 ENERGY: 3437500 6408.1845 12317.3290 4983.4181 250.3154 -113698.6426 1407.3030 1.2831 0.0000 35225.0040 -53105.8056 308.6196 -88330.8096 -52926.9239 308.6824 -12371.7311 -43.5743 456110.0282 -26.1041 -22.8678 SMD 3437600 -18.7516 -9.22663 -29.1857 0 -0 13.041 PRESSURE: 3437600 -11753.4 -160.241 3.60578 -160.241 -12138.6 -188.869 -16.0356 -184.109 -13373.7 GPRESSURE: 3437600 622.675 51.5147 -165.762 -129.057 117.544 -256.001 18.7185 -266.279 -1129.92 PRESSAVG: 3437600 693.143 -3.60193 146.34 -3.60193 334.496 -36.8788 128.802 -30.4575 -993.466 GPRESSAVG: 3437600 697.098 -2.32989 136.64 -25.0049 324.521 -25.3545 134.507 -31.3409 -996.391 ENERGY: 3437600 6443.8221 12168.1466 5009.8805 234.0732 -112984.2402 944.2880 1.3501 0.0000 35102.5882 -53080.0916 307.5470 -88182.6798 -52893.2163 309.0639 -12421.9098 -129.9009 457257.8484 11.3910 8.4094 SMD 3437700 -19.1345 -9.0111 -29.4606 0 -0 32.0742 PRESSURE: 3437700 -11428.9 -306.949 307.585 -306.949 -12129.3 -62.3848 279.644 -52.8831 -13585.6 GPRESSURE: 3437700 796.648 99.9852 205.25 46.8357 255.675 -168.349 113.718 75.9413 -1424.51 PRESSAVG: 3437700 757.358 -22.5296 95.1937 -22.5296 223.093 -6.00309 69.7224 2.86573 -992.836 GPRESSAVG: 3437700 750.608 -23.2573 112.052 -11.8542 221.469 -6.44203 67.3326 4.13862 -987.821 ENERGY: 3437700 6458.5237 12337.5421 4999.9828 240.4801 -113386.6358 1289.7239 1.4792 0.0000 34993.7530 -53065.1509 306.5935 -88058.9039 -52886.0143 308.1368 -12381.2372 -124.0626 456485.0473 -4.1286 -5.2480 SMD 3437800 -19.1528 -9.39724 -29.1487 0 -0 10.3296 PRESSURE: 3437800 -11275.4 -265.187 743.605 -265.187 -11990.5 -34.0246 746.248 -19.2692 -13048.7 GPRESSURE: 3437800 988.314 55.0181 397.714 -75.6345 546.671 -103.493 447.813 -103.202 -1173.72 PRESSAVG: 3437800 722.454 42.6805 245.608 42.6805 382.366 -18.7992 234.458 -7.30222 -1049.8 GPRESSAVG: 3437800 722.651 38.5333 236.36 36.3452 388.665 -19.7763 245.008 -7.93025 -1058.65 ENERGY: 3437800 6375.5929 12264.0912 4993.7470 231.6774 -113465.7425 1342.6135 1.3399 0.0000 35214.9621 -53041.7184 308.5316 -88256.6805 -52870.7670 308.9603 -12104.8571 120.4214 456389.2903 18.3407 17.5537 SMD 3437900 -18.5395 -9.25426 -28.9756 0 0 -1.76403 PRESSURE: 3437900 -11273.2 -426.004 -13.1924 -426.004 -11978.5 168.56 -18.965 181.24 -13331.6 GPRESSURE: 3437900 816.267 -260.753 -41.3429 -436.78 167.497 59.3055 148.624 85.8931 -1406.98 PRESSAVG: 3437900 751.363 -19.7735 143.906 -19.7735 328.254 -123.353 141.773 -108.313 -1193.91 GPRESSAVG: 3437900 748.137 -21.575 154.107 -14.7182 323.187 -126.96 123.776 -113.022 -1188.12 ENERGY: 3437900 6383.4176 12303.3733 5007.3215 244.3827 -113224.8520 1297.0711 1.2388 0.0000 34888.3841 -53099.6629 305.6703 -87988.0470 -52916.0092 308.8121 -12194.4352 -141.0719 457408.2881 -38.0990 -38.9321 SMD 3438000 -17.9032 -9.41573 -29.0443 0 -0 2.93672 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3438000 -11434.1 -287.665 470.03 -287.665 -12125.4 -120.439 458.905 -109.797 -13062.9 GPRESSURE: 3438000 643.865 -146.113 258.965 -227.339 246.329 -140.98 449.959 -201.943 -977.537 PRESSAVG: 3438000 690.573 -52.3722 175.977 -52.3722 274.981 12.465 168.967 23.5688 -942.075 GPRESSAVG: 3438000 692.37 -44.0426 166.376 -54.0973 274.317 13.5626 180.99 42.8824 -933.394 TIMING: 3438000 CPU: 80005.8, 0.023198/step Wall: 80005.8, 0.023198/step, 16.5092 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3438000 6326.8490 12295.3632 4945.9145 241.1588 -113354.7916 1286.2555 0.8927 0.0000 35114.2396 -53144.1185 307.6491 -88258.3581 -52956.5443 307.6792 -12207.4437 -29.1144 457673.3732 7.8265 11.0979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3438000 WRITING COORDINATES TO DCD FILE AT STEP 3438000 WRITING COORDINATES TO RESTART FILE AT STEP 3438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3438000 FINISHED WRITING RESTART VELOCITIES SMD 3438100 -18.3658 -9.50418 -29.0899 0 -0 6.04084 PRESSURE: 3438100 -11553.9 -149.616 498.324 -149.616 -12137.5 -420.063 487.405 -412.979 -12965.8 GPRESSURE: 3438100 603.119 -194.79 209.544 -297.841 377.813 -367.836 271.082 -287.78 -978.603 PRESSAVG: 3438100 699.783 -33.545 162.547 -33.545 305.739 -35.8187 154.434 -26.6817 -1037.71 GPRESSAVG: 3438100 702.582 -41.8269 163.187 -15.942 310.814 -23.7962 149.718 -44.252 -1040.43 ENERGY: 3438100 6473.0421 12358.3592 4988.8414 256.1486 -113685.4819 1454.7761 0.4451 0.0000 35089.5876 -53064.2818 307.4331 -88153.8694 -52885.0480 308.6309 -12219.0540 0.7765 456817.4635 -10.7310 -9.0126 SMD 3438200 -18.715 -9.70961 -29.1518 0 -0 10.271 PRESSURE: 3438200 -11638.6 -161.477 504.434 -161.477 -11861.1 95.9974 481.619 107.679 -12955.4 GPRESSURE: 3438200 575.075 -173.533 411.495 -278.796 441.54 174.204 260.357 68.4947 -906.508 PRESSAVG: 3438200 707.257 10.9566 197.731 10.9566 243.041 -96.4229 184.047 -86.1818 -1049.99 GPRESSAVG: 3438200 705.179 15.8091 203.265 -14.1701 237.488 -105.424 181.147 -74.4564 -1047.54 ENERGY: 3438200 6406.7394 12196.3536 5018.5980 240.3084 -113592.7221 1543.4655 1.3293 0.0000 35170.4108 -53015.5173 308.1413 -88185.9281 -52836.7435 308.6642 -12151.7209 36.7027 456760.6847 -33.2308 -34.9573 SMD 3438300 -18.2782 -9.67693 -29.3017 0 -0 20.616 PRESSURE: 3438300 -11653.8 -128.765 194.278 -128.765 -12426.8 -251.973 175.101 -237.373 -13065.9 GPRESSURE: 3438300 599.35 -172.417 130.017 -10.4809 229.329 -81.0277 257.175 -146.117 -749.683 PRESSAVG: 3438300 703.938 -10.7621 176.379 -10.7621 262.228 -116.261 152.882 -102.683 -1022.2 GPRESSAVG: 3438300 707.946 -9.20725 176.069 -7.10647 271.89 -119.713 159.188 -114.345 -1027.52 ENERGY: 3438300 6379.0802 12207.9867 5047.3016 237.8627 -113677.9961 1447.5565 1.0452 0.0000 35322.4632 -53034.6999 309.4735 -88357.1632 -52844.3951 308.8300 -12382.1839 26.3321 456141.9864 -18.6767 -15.8936 SMD 3438400 -18.0701 -9.98557 -29.5612 0 -0 38.5758 PRESSURE: 3438400 -11891.3 117.794 264.247 117.794 -12402.5 -273.163 267.994 -266.415 -13240.5 GPRESSURE: 3438400 68.2766 308.538 173.978 253.531 196.821 -172.038 74.5554 -212.75 -1114.83 PRESSAVG: 3438400 789.391 -26.6297 182.498 -26.6297 359.652 -95.9393 176.342 -84.1929 -1070.15 GPRESSAVG: 3438400 784.573 -38.33 180.565 -11.5371 352.915 -99.4121 184.666 -65.3693 -1069.16 ENERGY: 3438400 6324.8594 12381.6447 5083.5353 243.8724 -113754.8512 1211.9959 0.4268 0.0000 35347.4469 -53161.0698 309.6923 -88508.5167 -52975.7145 309.3306 -12511.4372 -283.2444 455988.7422 26.2979 22.7744 SMD 3438500 -17.9872 -10.078 -29.5605 0 -0 38.4557 PRESSURE: 3438500 -11520.2 -126.328 252.126 -126.328 -12440.3 11.193 246.916 11.3419 -13339.8 GPRESSURE: 3438500 722.899 4.63642 224.25 -44.3246 212.69 -92.0915 161.147 -113.758 -1056.63 PRESSAVG: 3438500 722.276 -2.42842 199.749 -2.42842 303.454 -80.0922 196.919 -74.1185 -1028.43 GPRESSAVG: 3438500 717.752 15.388 198.901 -14.1437 300.687 -66.5198 178.429 -92.3409 -1028.27 ENERGY: 3438500 6374.5888 12306.6759 5033.8481 245.1230 -113823.4646 1484.3115 0.1557 0.0000 35169.6113 -53209.1504 308.1343 -88378.7616 -53030.4600 308.5945 -12433.4307 -40.3469 456214.2757 -0.9009 -3.2752 SMD 3438600 -18.5065 -9.76483 -29.4894 0 -0 33.4506 PRESSURE: 3438600 -11356.2 -44.6584 44.5264 -44.6584 -12207.1 -498.873 35.0838 -500.794 -12946.8 GPRESSURE: 3438600 608.073 175.113 140.566 126.731 306.775 -208.524 110.209 -359.499 -967.347 PRESSAVG: 3438600 659.251 -27.2813 227.908 -27.2813 305.098 -97.6392 223.589 -102.083 -988.885 GPRESSAVG: 3438600 664.591 -17.7545 230.62 -27.3956 309.315 -103.562 236.212 -103.303 -997.91 ENERGY: 3438600 6310.5682 12283.4049 5006.6273 235.2305 -113754.4650 1387.4732 0.5247 0.0000 35348.0499 -53182.5863 309.6976 -88530.6362 -52989.4161 308.2719 -12170.0473 -17.4997 456592.0153 -8.1788 -8.0011 SMD 3438700 -17.7612 -9.72599 -29.1805 0 -0 11.9164 PRESSURE: 3438700 -11343.3 -158.118 194.366 -158.118 -11648.5 -129.511 188.181 -131.89 -12845.8 GPRESSURE: 3438700 734.609 145.14 263.962 106.5 568.718 18.5527 312.114 -70.2949 -864.901 PRESSAVG: 3438700 729.343 55.5362 171.218 55.5362 252.86 -41.8769 162.564 -40.6582 -964.803 GPRESSAVG: 3438700 730.517 29.0968 170.108 56.8966 249.859 -41.2385 168.433 -39.0809 -960.925 ENERGY: 3438700 6377.4200 12314.1382 5057.2614 273.6026 -113747.0683 1349.2946 1.2489 0.0000 35143.9246 -53230.1780 307.9092 -88374.1026 -53045.1804 308.0222 -11945.8366 146.1419 455091.4250 5.8002 6.4837 SMD 3438800 -17.3048 -9.52635 -29.1449 0 -0 9.3696 PRESSURE: 3438800 -11635.3 -15.0375 -33.3082 -15.0375 -11754.7 50.8462 -46.8888 53.4541 -12586.9 GPRESSURE: 3438800 847.057 -170.736 76.9095 88.8761 526.038 -68.6124 -81.4642 91.306 -770.508 PRESSAVG: 3438800 603.998 -82.0725 113.946 -82.0725 290.351 5.69922 106.346 3.12312 -967.724 GPRESSAVG: 3438800 603.808 -73.2804 113.183 -76.3186 295.311 9.84512 94.617 5.12397 -959.923 ENERGY: 3438800 6363.8995 12335.3730 5048.9798 261.2496 -113646.3036 1294.2391 1.1849 0.0000 35080.2832 -53261.0945 307.3516 -88341.3777 -53079.2392 308.2487 -11992.2980 200.8623 454810.9612 -24.4581 -20.2681 SMD 3438900 -17.7023 -9.5756 -29.0398 0 -0 1.99907 PRESSURE: 3438900 -11700.2 352.769 -157.99 352.769 -12014.6 93.5806 -148.851 91.2958 -13132.2 GPRESSURE: 3438900 697.143 125.985 -24.6007 316.869 101.492 -153.899 103.044 113.3 -1141.48 PRESSAVG: 3438900 641.908 78.5367 54.8407 78.5367 389.688 -44.4872 54.7346 -43.3528 -1000.72 GPRESSAVG: 3438900 646.126 76.149 53.5093 73.2057 387.35 -44.2777 61.1851 -46.8126 -1007.16 ENERGY: 3438900 6368.1683 12351.6859 5053.6949 242.1303 -113677.2835 1423.4720 0.3108 0.0000 35063.5528 -53174.2684 307.2050 -88237.8212 -52994.6017 308.8498 -12282.3542 -114.2813 454149.6653 10.2925 8.7729 SMD 3439000 -18.3029 -9.83647 -29.3257 0 -0 21.7989 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3439000 -11809.3 288.636 36.1323 288.636 -11835.7 -223.755 43.5646 -233.25 -13045.1 GPRESSURE: 3439000 559.054 131.681 95.8604 198.219 450.138 -238.565 67.9047 -345.218 -1041.62 PRESSAVG: 3439000 652.013 51.4684 123.153 51.4684 361.015 -65.325 131.042 -71.0842 -943.439 GPRESSAVG: 3439000 652.07 52.5161 120.549 53.6843 356.937 -60.114 135.083 -69.1251 -948.556 TIMING: 3439000 CPU: 80028.9, 0.0231893/step Wall: 80028.9, 0.0231893/step, 16.4966 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3439000 6313.2926 12357.6659 5001.6397 256.9379 -113418.5165 1165.5562 1.2760 0.0000 35210.1949 -53111.9532 308.4898 -88322.1482 -52924.5501 308.3116 -12230.0272 -10.8077 455929.1394 23.1963 20.1500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3439000 WRITING COORDINATES TO DCD FILE AT STEP 3439000 WRITING COORDINATES TO RESTART FILE AT STEP 3439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3439000 FINISHED WRITING RESTART VELOCITIES SMD 3439100 -18.4102 -9.93157 -29.4479 0 -0 30.2192 PRESSURE: 3439100 -11444.2 -54.2127 329.791 -54.2127 -11880.6 -27.9305 326.487 -39.6724 -12496.2 GPRESSURE: 3439100 841.748 117.571 191.878 92.7419 401.936 9.1781 216.972 -46.6901 -612.11 PRESSAVG: 3439100 546.408 82.1465 103.715 82.1465 327.544 -28.6709 102.291 -42.6468 -974.986 GPRESSAVG: 3439100 546.03 82.7891 109.074 78.7744 333.753 -35.9251 91.7316 -52.0681 -967.256 ENERGY: 3439100 6365.8661 12382.2395 4986.0831 238.3467 -113523.2432 1365.2926 1.0698 0.0000 35036.6461 -53147.6992 306.9693 -88184.3454 -52964.4918 307.7675 -11940.3432 210.5249 454397.2403 -33.6782 -29.1578 SMD 3439200 -18.1657 -9.88336 -28.9617 0 0 -3.63246 PRESSURE: 3439200 -11645.9 -40.8554 326.172 -40.8554 -11706.6 200.714 313.165 192.568 -12431.5 GPRESSURE: 3439200 519.862 73.5285 168.404 -32.3154 434.45 152.968 246.15 157.191 -813.799 PRESSAVG: 3439200 589.232 57.9694 138.4 57.9694 383.406 -70.7467 131.673 -76.3296 -841.267 GPRESSAVG: 3439200 577.065 61.75 127.904 60.8237 381.309 -76.041 138.265 -77.1278 -835.857 ENERGY: 3439200 6394.4809 12325.9179 5081.6714 246.2858 -113144.6308 1084.1907 0.7026 0.0000 34910.9119 -53100.4696 305.8677 -88011.3816 -52913.9408 308.2433 -11928.0231 46.8377 456292.0495 43.7902 40.8390 SMD 3439300 -18.3394 -9.83962 -28.7358 0 0 -19.3953 PRESSURE: 3439300 -11623 158.953 238.89 158.953 -11941.2 -143.785 227.245 -146.175 -12949.6 GPRESSURE: 3439300 677.752 225.28 121.737 7.13779 413.902 -143.328 178.773 84.7385 -953.903 PRESSAVG: 3439300 517.36 61.5949 123.999 61.5949 509.882 -53.0682 112.417 -57.4013 -1012.88 GPRESSAVG: 3439300 532.954 57.6883 129.939 61.7203 511.084 -53.1302 107.845 -47.9655 -1021.87 ENERGY: 3439300 6367.3122 12250.8612 5015.6507 249.1584 -113452.6492 1298.3877 0.5571 0.0000 35009.6421 -53261.0799 306.7327 -88270.7220 -53079.5547 307.9245 -12171.2761 45.9170 456863.4618 4.7882 7.3888 SMD 3439400 -18.501 -9.92794 -29.3043 0 -0 20.0342 PRESSURE: 3439400 -11922.3 -339.274 331.655 -339.274 -12444.1 -105.39 305.347 -107.796 -12916 GPRESSURE: 3439400 450.429 -163.795 288.248 -219.048 355.876 -280.338 202.206 -163.834 -975.627 PRESSAVG: 3439400 563.253 97.0154 150.008 97.0154 403.73 -66.3711 132.195 -71.8569 -1030.61 GPRESSAVG: 3439400 556.049 109.593 153.507 95.0706 403.638 -67.2858 127.177 -73.5962 -1029.67 ENERGY: 3439400 6408.4989 12208.4658 4973.3590 236.2677 -113796.9502 1600.6374 1.1640 0.0000 35128.1651 -53240.3922 307.7711 -88368.5572 -53062.0300 307.8199 -12427.4366 -56.4407 456489.3323 -21.2078 -23.3270 SMD 3439500 -18.4327 -9.58851 -29.7919 0 -0 53.8364 PRESSURE: 3439500 -11349.6 -311.887 193.647 -311.887 -11884.4 -40.3172 160.842 -36.5396 -12309.2 GPRESSURE: 3439500 667.756 5.36947 196.289 -52.1732 599.183 -161.454 139.511 -185.619 -554.478 PRESSAVG: 3439500 547.819 -16.3866 83.3783 -16.3866 375.665 -53.216 55.939 -50.0054 -1026.45 GPRESSAVG: 3439500 539.626 -35.9864 77.6351 -8.52963 370.408 -55.4543 64.0928 -49.3503 -1019.12 ENERGY: 3439500 6333.3751 12290.1206 4939.7173 237.5918 -113593.6872 1264.9899 1.8931 0.0000 35225.6469 -53300.3525 308.6252 -88525.9993 -53120.7917 308.0881 -11847.7480 237.4868 456691.5057 -34.3231 -36.3623 SMD 3439600 -18.5244 -9.25235 -29.3685 0 -0 24.3535 PRESSURE: 3439600 -11273.9 -376.002 323.074 -376.002 -11454.4 -96.3593 274.021 -82.7706 -13273.8 GPRESSURE: 3439600 831.171 -299.76 184.318 -145.696 624.837 -8.10782 -35.7666 50.8449 -1013.42 PRESSAVG: 3439600 709.424 -108.337 -34.216 -108.337 366.039 35.1188 -72.6655 39.1173 -1030.71 GPRESSAVG: 3439600 713.377 -101.712 -33.3818 -112.518 362.488 36.9183 -76.1598 40.7691 -1036.26 ENERGY: 3439600 6383.6211 12299.4227 5002.1029 253.9160 -113619.2292 1292.4625 3.4585 0.0000 35152.6252 -53231.6203 307.9854 -88384.2455 -53047.6114 309.0702 -12000.7248 147.5301 456335.6832 14.9166 13.2001 SMD 3439700 -18.2831 -9.36661 -29.5448 0 -0 36.5318 PRESSURE: 3439700 -11603.6 -281.29 422.005 -281.29 -11538.2 212.281 398.407 229.74 -13578.2 GPRESSURE: 3439700 399.255 -306.476 246.667 -150.839 534.114 80.509 34.2896 310.353 -1379.86 PRESSAVG: 3439700 673.584 -57.0042 137.05 -57.0042 389.52 -13.6663 95.3126 4.15921 -1083.1 GPRESSAVG: 3439700 680.976 -60.7342 136.808 -50.5783 392.11 -11.497 89.2613 9.72978 -1085.81 ENERGY: 3439700 6381.8860 12267.3190 5003.8593 237.2895 -113533.8225 1112.1808 2.1668 0.0000 35285.9030 -53243.2180 309.1531 -88529.1211 -53056.8421 308.5530 -12240.0268 -148.8298 456244.9021 -6.6667 -4.2402 SMD 3439800 -17.7831 -9.42755 -29.6123 0 -0 41.151 PRESSURE: 3439800 -11471.3 -387.843 7.72026 -387.843 -12096.1 248.147 -4.97337 259.814 -13208.3 GPRESSURE: 3439800 433.086 -197.241 -158.258 -384.2 -111.338 138.975 -49.3547 214.055 -1357.19 PRESSAVG: 3439800 767.943 -85.1987 12.0325 -85.1987 361.688 11.954 -7.4558 27.9195 -1131.6 GPRESSAVG: 3439800 766.378 -70.8734 21.5298 -94.0298 362.27 3.14662 -7.57488 25.9529 -1132.5 ENERGY: 3439800 6350.5708 12302.3251 4968.8380 238.6410 -113435.8953 1199.1811 1.3597 0.0000 35129.7691 -53245.2104 307.7852 -88374.9795 -53063.2302 309.2227 -12258.5582 -345.1484 455884.4848 -0.6554 -1.2829 SMD 3439900 -17.8466 -9.26256 -29.7752 0 -0 52.4015 PRESSURE: 3439900 -11531.7 46.5398 -253.896 46.5398 -11704.7 45.3278 -264.675 63.2857 -12869.9 GPRESSURE: 3439900 822.409 256.765 -284.433 92.8239 412.801 -117.06 -96.4054 77.71 -743.517 PRESSAVG: 3439900 630.567 -25.9135 -66.5684 -25.9135 382.418 -4.36216 -78.876 10.2519 -978.37 GPRESSAVG: 3439900 636.642 -34.0966 -69.5465 -25.624 388.164 2.00035 -67.8865 4.03835 -982.965 ENERGY: 3439900 6351.5147 12361.2214 4948.3587 251.0562 -113397.5263 1259.9811 1.4316 0.0000 35069.3154 -53154.6471 307.2555 -88223.9625 -52968.5125 308.0399 -12035.4482 163.8976 456396.1099 11.5385 13.9469 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3440000 -17.9827 -9.3478 -29.4184 0 -0 27.5417 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3440000 -11683.4 -518.399 -260.126 -518.399 -11385.4 -83.7459 -286.287 -64.5148 -13408 GPRESSURE: 3440000 767.139 -261.447 -231.094 -200.119 562.213 -10.8502 -35.7519 -61.5196 -1062.42 PRESSAVG: 3440000 707.935 -52.0187 84.4064 -52.0187 492.948 -50.4649 68.7312 -31.28 -1130.69 GPRESSAVG: 3440000 702.995 -48.6066 84.3021 -50.7002 488.693 -41.063 68.894 -23.6355 -1117.51 TIMING: 3440000 CPU: 80052.2, 0.0232479/step Wall: 80052.2, 0.0232479/step, 16.5319 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440000 6401.8792 12260.7753 4972.2742 228.8869 -113544.6132 1296.8865 1.9463 0.0000 35159.7106 -53222.2542 308.0475 -88381.9648 -53032.9312 307.6954 -12158.9241 88.9778 455868.2862 23.3982 24.7275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3440000 WRITING COORDINATES TO DCD FILE AT STEP 3440000 WRITING COORDINATES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART VELOCITIES SMD 3440100 -18.1385 -9.84848 -29.6301 0 -0 42.1825 PRESSURE: 3440100 -12172.4 235.465 41.8267 235.465 -11338.3 -309.608 3.68191 -298.92 -12788.7 GPRESSURE: 3440100 497.553 150.298 109.597 234.503 971.694 -106.173 -91.0288 -130.828 -745.992 PRESSAVG: 3440100 639.906 23.4931 -47.3296 23.4931 544.768 -33.5666 -82.8189 -16.6172 -1145.8 GPRESSAVG: 3440100 630.882 12.5621 -53.467 24.7496 545.565 -39.259 -81.9728 -20.7306 -1148.97 ENERGY: 3440100 6415.0895 12214.3509 4980.9318 242.2953 -114108.8571 1637.2782 1.8021 0.0000 35268.3792 -53348.7301 308.9996 -88617.1093 -53161.8874 308.8923 -12099.7759 241.0851 456327.6512 12.9596 9.1598 SMD 3440200 -18.2996 -9.68901 -30.0643 0 -0 72.276 PRESSURE: 3440200 -11851.4 276.888 -60.5158 276.888 -11450.5 -586.058 -96.7651 -581.521 -12879.7 GPRESSURE: 3440200 479.336 205.443 -52.7843 90.5518 739.507 -194.365 -181.445 -234.844 -763.78 PRESSAVG: 3440200 692.426 11.7886 -17.5181 11.7886 535.67 -39.0753 -53.7009 -32.6534 -1176.06 GPRESSAVG: 3440200 698.581 10.4087 -18.2952 10.4383 536.873 -37.2711 -65.8452 -29.0997 -1187.79 ENERGY: 3440200 6345.4732 12320.1151 4959.4898 258.7184 -113483.8282 1172.3774 1.4912 0.0000 35108.0972 -53318.0659 307.5953 -88426.1631 -53133.2160 308.2185 -12060.5543 151.6878 457324.4908 17.3438 15.8891 LDB: ============= START OF LOAD BALANCING ============== 80101.3 LDB: ============== END OF LOAD BALANCING =============== 80101.3 SMD 3440300 -17.7375 -9.44132 -29.7779 0 -0 52.3125 PRESSURE: 3440300 -11796.4 166.902 -336.719 166.902 -12014 -151.38 -346.439 -151.445 -13250.1 GPRESSURE: 3440300 660.125 -38.7632 -252.998 217.723 159.709 15.4846 -363.787 -37.6469 -1185.4 PRESSAVG: 3440300 545.592 55.5782 -1.39752 55.5782 491.352 -84.1923 -23.7081 -84.0216 -1003.08 GPRESSAVG: 3440300 547.724 46.1744 -10.7304 65.4429 491.866 -74.2863 -21.7081 -88.015 -997.14 ENERGY: 3440300 6436.9876 12247.8279 5002.4791 243.2687 -113571.8973 1283.7615 0.3661 0.0000 35158.2274 -53198.9791 308.0345 -88357.2064 -53012.0102 308.8029 -12353.5187 -121.8561 456355.0643 11.2888 14.1499 LDB: ============= START OF LOAD BALANCING ============== 80103.6 LDB: TIME 80103.6 LOAD: AVG 1.54582 MAX 1.59407 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26248 LDB: TIME 80103.6 LOAD: AVG 1.54582 MAX 1.59407 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26248 LDB: ============== END OF LOAD BALANCING =============== 80103.6 SMD 3440400 -17.191 -9.46425 -29.5028 0 -0 33.1257 PRESSURE: 3440400 -11392.9 249.183 63.4383 249.183 -11869.2 -85.51 47.7612 -89.0184 -12956.6 GPRESSURE: 3440400 840.571 184.244 -86.7599 182.256 521.453 53.1841 9.03753 -149.152 -1196.61 PRESSAVG: 3440400 752.131 73.2886 6.2895 73.2886 419.506 -17.5551 -5.39734 -22.807 -1177.38 GPRESSAVG: 3440400 747.406 88.7788 15.7285 61.3685 420.725 -33.0751 6.65736 -18.7261 -1186.32 ENERGY: 3440400 6449.5036 12262.2224 4947.0878 233.6934 -113649.2211 1285.1961 0.9909 0.0000 35284.8355 -53185.6914 309.1438 -88470.5269 -53005.4852 309.3240 -12072.9168 55.1375 456019.3974 -1.9157 -6.0619 SMD 3440500 -17.5365 -9.67772 -29.4444 0 -0 29.0002 PRESSURE: 3440500 -11392.6 133.889 -74.9701 133.889 -11668.2 -380.49 -93.8049 -383.774 -13039 GPRESSURE: 3440500 993.587 66.9842 -51.8927 -44.5928 408.721 -95.7287 -60.4242 -45.8836 -850.662 PRESSAVG: 3440500 680.955 75.2601 125.486 75.2601 383.013 -107.308 108.859 -111.539 -1121.36 GPRESSAVG: 3440500 679.08 78.7237 122.243 69.0876 384.17 -100.27 107.06 -112.437 -1111.18 ENERGY: 3440500 6310.6720 12326.9878 4982.7629 235.8940 -113395.9874 1365.6834 2.3185 0.0000 35072.2900 -53099.3787 307.2816 -88171.6687 -52910.1363 308.9687 -12033.2389 183.8821 455824.0641 -19.1324 -15.9764 SMD 3440600 -17.6829 -9.81007 -29.8666 0 -0 58.2661 PRESSURE: 3440600 -11962.7 -243.241 -31.2012 -243.241 -11724.3 -471.43 -57.8263 -469.801 -13335.3 GPRESSURE: 3440600 565.224 -83.8821 -0.411343 -190.965 508.628 -352.824 -122.175 -402.109 -1071.41 PRESSAVG: 3440600 652.693 -17.9612 35.4683 -17.9612 445.703 -116.143 11.2735 -116.718 -1083.31 GPRESSAVG: 3440600 660.79 -24.1292 41.1469 -12.5182 441.508 -122.805 13.2922 -118.908 -1087.82 ENERGY: 3440600 6422.0138 12252.1986 4998.8100 244.4273 -113785.6751 1525.1658 2.6610 0.0000 35237.4376 -53102.9610 308.7285 -88340.3986 -52921.7222 309.2510 -12340.7719 0.8129 455288.0303 5.0295 4.8257 SMD 3440700 -17.4074 -9.90211 -29.9797 0 -0 66.057 PRESSURE: 3440700 -10843.4 -85.9186 -77.7385 -85.9186 -11643.5 -220.911 -106.196 -223.242 -12823.1 GPRESSURE: 3440700 1131.76 -68.7061 -59.5509 -111.059 497.204 -76.2355 -88.0289 -222.149 -948.214 PRESSAVG: 3440700 622.058 75.9143 135.809 75.9143 448.542 -136.71 108.768 -136.839 -1054.47 GPRESSAVG: 3440700 612.488 67.7257 137.375 69.6846 447.306 -134.506 94.7577 -140.219 -1051.42 ENERGY: 3440700 6389.9797 12206.6441 5013.7807 236.8269 -113427.1356 1335.7463 1.9192 0.0000 35019.5106 -53222.7283 306.8192 -88242.2389 -53042.5972 308.2415 -11770.0158 226.9183 456180.9780 5.3784 2.7910 SMD 3440800 -17.1723 -9.55385 -29.6691 0 -0 44.4032 PRESSURE: 3440800 -11887.1 -123.037 104.541 -123.037 -12061.3 -192.589 82.4419 -191.946 -13238.7 GPRESSURE: 3440800 425.285 -121.977 -17.4354 -43.058 200.859 80.7529 157.413 82.8059 -1399.9 PRESSAVG: 3440800 722.245 -13.848 45.9124 -13.848 422.733 -13.2659 19.4221 -11.1745 -1106.89 GPRESSAVG: 3440800 723.612 0.1917 40.9942 -6.39593 431.422 -10.5269 27.4368 -12.1989 -1107.65 ENERGY: 3440800 6364.5054 12197.7176 5001.0552 241.2522 -113524.7968 1225.3834 0.7661 0.0000 35269.6933 -53224.4238 309.0111 -88494.1170 -53038.3820 308.7467 -12395.6901 -257.9191 456272.2609 12.6973 15.7948 SMD 3440900 -17.3163 -9.62168 -29.4373 0 -0 28.2295 PRESSURE: 3440900 -11642.8 -92.3206 41.6714 -92.3206 -11424.1 271.08 21.0714 268.026 -12994.1 GPRESSURE: 3440900 577.711 -97.722 47.7676 19.6668 658.127 200.089 -39.3739 230.361 -1210.77 PRESSAVG: 3440900 596.888 -56.1492 -18.8363 -56.1492 488 -11.9274 -38.1542 -14.005 -1056.2 GPRESSAVG: 3440900 610.774 -67.8331 -13.8118 -53.6125 485.471 -24.9655 -23.4483 -7.44956 -1056.73 ENERGY: 3440900 6460.4010 12275.5104 4999.0198 239.7441 -113501.4210 1218.0650 0.9996 0.0000 35055.0356 -53252.6454 307.1304 -88307.6810 -53073.3214 308.5916 -12020.3517 8.3574 455824.1931 9.5613 13.1718 SMD 3441000 -17.1181 -9.39244 -28.9879 0 0 -3.06247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3441000 -11408.7 -250.391 295.835 -250.391 -11653.2 404.921 283.781 406.476 -12668.1 GPRESSURE: 3441000 900.792 -184.377 253.752 13.594 431.521 336.343 247.158 181.746 -618.453 PRESSAVG: 3441000 608.453 18.8864 35.7611 18.8864 429.29 34.9949 22.7534 33.3721 -1030.4 GPRESSAVG: 3441000 608.237 25.6097 33.9309 14.8055 418.451 34.6253 0.424146 18.8568 -1033.52 TIMING: 3441000 CPU: 80075.6, 0.0233804/step Wall: 80075.6, 0.0233804/step, 16.6196 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3441000 6369.1018 12349.9421 4976.0759 244.9623 -113604.6751 1225.8362 0.4575 0.0000 35257.2385 -53181.0608 308.9020 -88438.2994 -52998.8343 308.7372 -11910.0052 237.9529 455586.0592 2.4465 -2.2785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3441000 WRITING COORDINATES TO DCD FILE AT STEP 3441000 WRITING COORDINATES TO RESTART FILE AT STEP 3441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3441000 FINISHED WRITING RESTART VELOCITIES SMD 3441100 -17.256 -9.12986 -28.616 0 0 -28.9737 PRESSURE: 3441100 -12067.2 287.07 258.575 287.07 -11813.2 -177.396 240.831 -168.276 -13056.7 GPRESSURE: 3441100 359.925 279.152 269.581 126.435 460.128 -158.667 111.491 -3.93488 -1110.32 PRESSAVG: 3441100 584.85 10.6728 91.2744 10.6728 404.977 9.7969 76.0488 18.67 -1073.16 GPRESSAVG: 3441100 583.114 13.0235 92.8789 9.81886 411.411 21.7302 72.7992 19.157 -1064.08 ENERGY: 3441100 6464.8812 12263.0204 5015.6001 257.3334 -113490.3079 1113.0695 0.6916 0.0000 35144.5436 -53231.1682 307.9146 -88375.7118 -53046.6026 309.1358 -12312.3748 -96.7566 456283.0087 -27.7766 -23.1866 SMD 3441200 -17.4327 -9.09202 -29.0444 0 -0 0.72135 PRESSURE: 3441200 -12026.9 -186.3 -53.3209 -186.3 -12370.2 134.135 -70.9712 144.339 -12884.5 GPRESSURE: 3441200 429.659 -195.976 -147.729 -7.27211 26.9112 122.257 5.46436 272.14 -877.186 PRESSAVG: 3441200 596.14 -27.0069 95.4548 -27.0069 440.363 39.9512 77.6442 48.0147 -1093.65 GPRESSAVG: 3441200 590.689 -25.9813 89.4363 -26.2901 438.495 29.8936 88.9603 54.4904 -1089.15 ENERGY: 3441200 6425.7035 12398.8403 4983.9958 232.6860 -113475.3902 1207.8478 0.6802 0.0000 34985.8694 -53239.7674 306.5244 -88225.6367 -53057.5584 308.7418 -12427.1841 -140.2053 457130.0134 -19.0475 -19.9887 SMD 3441300 -17.1821 -9.35015 -29.0908 0 -0 3.87969 PRESSURE: 3441300 -11857.4 -224.021 99.0564 -224.021 -12321 -72.9355 90.5939 -74.6909 -13237 GPRESSURE: 3441300 543.691 143.52 82.3048 112.799 185.189 -92.6121 54.7786 127.909 -867.401 PRESSAVG: 3441300 584.951 -2.86529 -91.5111 -2.86529 327.353 -54.8883 -104.139 -50.8262 -871.131 GPRESSAVG: 3441300 586.973 -8.01481 -91.5111 6.03475 322.513 -45.0466 -101.549 -50.9045 -882.818 ENERGY: 3441300 6383.6763 12274.0456 5004.9054 234.7902 -113650.1813 1318.7504 0.5570 0.0000 35266.4702 -53166.9861 308.9829 -88433.4563 -52973.7441 307.7622 -12471.7847 -46.1734 456586.0902 13.7245 8.8896 SMD 3441400 -17.1495 -9.6784 -29.2296 0 -0 13.4537 PRESSURE: 3441400 -12026 -188.031 130.94 -188.031 -11652.4 -134.679 114.345 -138.851 -13734.6 GPRESSURE: 3441400 486.987 25.0102 171.634 -35.0906 442.624 -181.997 57.5239 -35.1751 -1565.42 PRESSAVG: 3441400 718.339 57.0839 -49.2342 57.0839 492.516 -2.517 -63.1603 -6.94052 -1221.58 GPRESSAVG: 3441400 721.869 61.8542 -43.9162 51.0496 493.604 5.72566 -75.0666 -8.9462 -1217.24 ENERGY: 3441400 6445.6900 12366.5874 4989.0061 238.6228 -113863.1003 1507.0021 1.2741 0.0000 35183.8363 -53131.0814 308.2589 -88314.9177 -52942.9975 308.9428 -12470.9961 -211.9362 455143.2198 -3.5768 -0.5896 SMD 3441500 -16.9482 -9.39431 -28.9842 0 0 -3.66681 PRESSURE: 3441500 -11497.7 47.6931 103.983 47.6931 -11463.2 224.737 87.5293 228.392 -13202 GPRESSURE: 3441500 935.546 172.61 105.788 66.9218 603.768 86.7828 129.181 149.427 -1032.59 PRESSAVG: 3441500 731.258 -2.16789 -54.4501 -2.16789 518.776 86.2342 -73.7985 85.0869 -1136.24 GPRESSAVG: 3441500 728.376 2.71552 -51.5273 -4.24356 519.687 70.3641 -63.4439 83.5172 -1135.6 ENERGY: 3441500 6381.3346 12341.1040 4951.2888 241.6004 -113601.7184 1429.0741 0.6472 0.0000 35105.0634 -53151.6060 307.5687 -88256.6693 -52970.2810 308.8859 -12054.2892 168.9079 456021.1852 37.9302 37.4869 SMD 3441600 -17.4808 -9.28236 -28.5874 0 0 -31.3096 PRESSURE: 3441600 -11574.5 -318.357 215.821 -318.357 -11615.3 49.3473 199.453 59.3946 -13318 GPRESSURE: 3441600 812.909 -97.3339 144.946 -242.538 629.698 -106.939 79.4777 62.5494 -1182.73 PRESSAVG: 3441600 635.942 2.63845 18.5959 2.63845 518.056 24.4188 2.748 31.2682 -1200.92 GPRESSAVG: 3441600 634.413 4.61783 2.62863 -0.301345 518.98 20.3642 11.7198 35.0471 -1207.37 ENERGY: 3441600 6383.7464 12395.9673 4948.7091 261.5577 -113616.4858 1398.7288 1.0796 0.0000 35065.4939 -53161.2029 307.2220 -88226.6969 -52977.1100 308.6991 -12169.2465 86.6263 457190.2318 -15.6413 -17.9922 SMD 3441700 -17.9251 -9.2771 -28.7135 0 0 -22.6131 PRESSURE: 3441700 -11464.6 -97.3735 86.5705 -97.3735 -11309.4 176.25 68.6421 190.959 -13363.3 GPRESSURE: 3441700 915.611 140.089 24.2194 -66.5497 788.223 -161.96 -123.813 159.497 -1070.79 PRESSAVG: 3441700 644.765 54.6151 58.5876 54.6151 660.913 69.4922 38.4685 83.7848 -1296.77 GPRESSAVG: 3441700 643.909 36.8551 66.9879 51.0913 656.762 83.81 27.9304 85.5403 -1296.77 ENERGY: 3441700 6359.9724 12456.0556 4937.8011 255.9812 -113766.0163 1388.5461 0.9846 0.0000 35083.6096 -53283.0658 307.3808 -88366.6754 -53102.6924 308.6406 -12045.7761 211.0148 456965.3266 2.9682 1.3018 SMD 3441800 -18.5671 -9.66951 -29.2805 0 -0 16.7072 PRESSURE: 3441800 -11613.6 -143.115 172.639 -143.115 -11415 385.126 154.874 409.462 -13739.4 GPRESSURE: 3441800 585.243 -110.558 296.807 -51.056 374.346 46.9144 86.8117 137.008 -1582.78 PRESSAVG: 3441800 622.674 -4.69146 38.5354 -4.69146 643.182 139.732 22.7083 158.028 -1142.81 GPRESSAVG: 3441800 615.708 4.93666 40.5084 3.67698 650.939 144.24 25.1269 159.344 -1140.41 ENERGY: 3441800 6395.0759 12399.4161 4924.2468 244.0521 -113528.5087 1248.6754 1.6598 0.0000 34979.2385 -53336.1440 306.4663 -88315.3826 -53146.8581 308.1050 -12256.0198 -207.7293 458527.2560 41.0134 42.0797 SMD 3441900 -18.5713 -9.5334 -28.8395 0 0 -13.9996 PRESSURE: 3441900 -10677.3 -187.221 -72.9866 -187.221 -11138.4 -253.197 -89.3352 -243.543 -13308.4 GPRESSURE: 3441900 1423.61 -177.525 35.3219 -92.5993 927.173 -76.9616 -27.0472 -297.064 -729.076 PRESSAVG: 3441900 751.639 1.79452 10.4127 1.79452 482.084 36.7913 -4.17729 53.5453 -1251.01 GPRESSAVG: 3441900 760.049 2.58004 11.8089 2.5457 481.221 42.113 -1.34984 46.296 -1247.18 ENERGY: 3441900 6321.2851 12318.9903 4964.4323 264.7006 -113795.7535 1525.0915 0.9519 0.0000 35174.9561 -53225.3456 308.1811 -88400.3017 -53039.4833 308.1696 -11708.0014 540.5705 456651.4510 -5.7610 -1.9704 SMD 3442000 -18.1625 -9.64881 -29.2471 0 -0 14.2523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3442000 -10715.1 342.637 45.6779 342.637 -11396.6 104.116 25.3643 117.492 -13663.2 GPRESSURE: 3442000 1394.41 263.739 250.51 323.839 647.93 199.305 253.231 184.162 -1258.64 PRESSAVG: 3442000 754.169 54.193 74.3187 54.193 478.591 -3.22893 60.3449 11.7491 -1326.2 GPRESSAVG: 3442000 747.073 47.2039 87.8598 50.3695 475.399 -11.7537 57.6917 12.9985 -1323.41 TIMING: 3442000 CPU: 80099, 0.023473/step Wall: 80099, 0.023473/step, 16.6789 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3442000 6261.1774 12363.5380 4969.6312 245.2053 -113785.5742 1432.3096 1.7113 0.0000 35285.3040 -53226.6975 309.1479 -88512.0014 -53041.0098 307.3284 -11924.9724 261.2344 455825.7608 -31.1465 -33.6472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3442000 WRITING COORDINATES TO DCD FILE AT STEP 3442000 WRITING COORDINATES TO RESTART FILE AT STEP 3442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3442000 FINISHED WRITING RESTART VELOCITIES SMD 3442100 -17.8361 -9.60598 -29.3989 0 -0 24.7289 PRESSURE: 3442100 -11331.2 -182.06 -188.233 -182.06 -11836 188.11 -211.809 195.723 -14070.9 GPRESSURE: 3442100 656.238 -213.001 146.208 -15.6596 250.225 18.5827 59.3061 -45.3254 -1771.67 PRESSAVG: 3442100 674.753 58.745 94.8836 58.745 474.146 -37.6497 72.6261 -27.6385 -1187.96 GPRESSAVG: 3442100 675.648 66.4246 73.8401 58.7389 473.958 -48.9314 62.7999 -19.664 -1189.69 ENERGY: 3442100 6376.9486 12322.8619 4978.3405 258.7204 -113820.7983 1458.2531 1.7171 0.0000 35151.9901 -53271.9666 307.9799 -88423.9567 -53078.5019 309.1540 -12412.7135 -288.4021 455894.5223 -13.0193 -13.3626 SMD 3442200 -18.1969 -9.53163 -29.4733 0 -0 29.8303 PRESSURE: 3442200 -11336.7 101.823 -437.341 101.823 -11678.1 95.2038 -455.081 97.254 -13645.1 GPRESSURE: 3442200 649.757 107.537 -10.7175 -17.2603 90.2448 -150.33 -69.0595 154.393 -1505.6 PRESSAVG: 3442200 784.301 -87.9138 -89.8688 -87.9138 574.845 0.432118 -107.299 4.58604 -1258.69 GPRESSAVG: 3442200 786.529 -85.5761 -79.9046 -80.4595 581.57 10.4347 -110.094 4.24026 -1257.96 ENERGY: 3442200 6391.1601 12340.6799 5019.5460 240.3163 -113431.2502 1066.8410 0.8784 0.0000 35137.0083 -53234.8203 307.8486 -88371.8286 -53051.5866 308.1663 -12219.9736 -255.1980 456669.3321 33.4869 36.7113 SMD 3442300 -18.293 -9.97556 -29.7147 0 -0 46.5278 PRESSURE: 3442300 -11719.3 -257.351 -91.384 -257.351 -11949.5 103.359 -108.576 101.864 -13689.6 GPRESSURE: 3442300 509.263 -193.242 77.2194 -196.205 168.772 16.0401 100.071 5.41902 -1360.1 PRESSAVG: 3442300 730.923 -16.6355 -11.6588 -16.6355 478.345 68.3136 -28.8319 67.5838 -1207.56 GPRESSAVG: 3442300 732.534 -8.85501 -16.2844 -35.0194 478.297 67.4764 -20.0096 65.6429 -1209.9 ENERGY: 3442300 6414.4650 12374.5779 4960.7010 238.1756 -113621.2590 1322.3783 1.6395 0.0000 35066.2034 -53243.1182 307.2283 -88309.3216 -53063.7084 308.5549 -12452.8221 -227.3555 456430.1948 0.5677 0.3110 SMD 3442400 -18.5029 -9.67905 -30.0444 0 -0 69.3645 PRESSURE: 3442400 -11435.4 -421.403 13.7537 -421.403 -11860.3 148.419 -8.31405 141.67 -13415.6 GPRESSURE: 3442400 844.027 -217.325 24.6842 -232.145 563.97 96.7477 14.8519 164.025 -846.131 PRESSAVG: 3442400 701.41 -92.2335 9.75564 -92.2335 563.155 -37.8754 -8.73207 -41.3182 -1280.91 GPRESSAVG: 3442400 705.967 -99.9953 5.8882 -77.0111 556.168 -27.2492 -12.6399 -39.26 -1283.09 ENERGY: 3442400 6371.8047 12147.2692 4973.7463 250.8761 -113792.2881 1531.1658 1.6631 0.0000 35248.6019 -53267.1611 308.8263 -88515.7630 -53084.2784 308.4063 -12237.1165 187.2885 457149.7185 -5.4479 -6.9861 SMD 3442500 -18.9443 -9.57836 -29.6922 0 -0 44.8296 PRESSURE: 3442500 -11605.2 211.911 50.1045 211.911 -11260.3 203.874 32.6257 203.767 -13720.9 GPRESSURE: 3442500 432.1 105.816 36.8807 312.69 899.269 56.5331 -104.919 32.1683 -1091.41 PRESSAVG: 3442500 687.091 -2.19339 -6.76356 -2.19339 644.979 33.0525 -25.1535 33.5147 -1227.28 GPRESSAVG: 3442500 678.743 -4.14101 -10.8538 -3.68144 650.025 21.7681 -23.6544 26.6358 -1228.92 ENERGY: 3442500 6263.2771 12399.2588 5013.9015 242.5232 -113410.5650 1270.6013 2.1598 0.0000 34928.1692 -53290.6741 306.0189 -88218.8433 -53097.3500 308.1648 -12195.4691 79.9877 456890.5082 34.9312 33.2810 SMD 3442600 -18.9741 -9.42287 -29.4325 0 -0 26.7122 PRESSURE: 3442600 -11549 197.743 5.37903 197.743 -11847.8 246.484 -14.2633 251.593 -13710.4 GPRESSURE: 3442600 559.59 211.221 33.313 198.585 339.336 293.483 18.1332 228.107 -1145.33 PRESSAVG: 3442600 657.051 72.7156 68.7308 72.7156 559.672 135.526 50.1936 137.811 -1186.38 GPRESSAVG: 3442600 656.168 68.4252 89.5488 74.8939 558.414 129.903 54.1416 145.78 -1185.01 ENERGY: 3442600 6305.2514 12164.7370 5011.0863 235.2712 -113512.1301 1279.7910 2.7743 0.0000 35296.8863 -53216.3327 309.2494 -88513.2190 -53024.6343 307.8958 -12369.0458 -82.1362 456681.4618 10.1148 9.8584 SMD 3442700 -18.7303 -9.65618 -29.3362 0 -0 19.9532 PRESSURE: 3442700 -11556.2 -253.029 -16.5624 -253.029 -11579.3 155.171 -27.3713 157.681 -13347 GPRESSURE: 3442700 641.917 19.1577 48.0601 -24.1344 517.794 60.4543 219.069 151.995 -1095.93 PRESSAVG: 3442700 676.989 56.8345 54.0798 56.8345 549.227 89.0538 41.0392 90.1964 -1189.36 GPRESSAVG: 3442700 676.026 59.2018 43.3284 59.7352 540.104 94.9957 43.8646 95.9281 -1185.87 ENERGY: 3442700 6342.7046 12217.8587 5049.9189 263.8010 -113515.6934 1246.2553 3.1695 0.0000 35062.7441 -53329.2413 307.1980 -88391.9854 -53143.1021 307.9060 -12160.8430 21.2617 456288.5925 12.2838 10.0860 SMD 3442800 -18.6287 -9.64566 -29.5897 0 -0 37.501 PRESSURE: 3442800 -11264.4 -263.214 416.561 -263.214 -11465.3 0.185545 415.989 1.22996 -13105.7 GPRESSURE: 3442800 857.315 -103.556 408.337 -138.698 743.007 -178.158 479.652 -53.4341 -874.053 PRESSAVG: 3442800 639.517 -19.2692 42.8101 -19.2692 553.246 22.2191 38.2845 22.4434 -1182.49 GPRESSAVG: 3442800 641.267 -27.8475 42.1028 -17.7497 559.305 22.8654 35.8939 16.1096 -1179.42 ENERGY: 3442800 6360.8560 12166.1953 5075.1616 258.4763 -113973.3456 1611.4960 1.3746 0.0000 35299.9703 -53199.8155 309.2764 -88499.7858 -53014.3588 307.9781 -11945.1362 242.0898 455474.1415 3.4244 7.0504 SMD 3442900 -18.6222 -9.67797 -29.5139 0 -0 32.1623 PRESSURE: 3442900 -11162 123.94 -67.0364 123.94 -10990.5 313.878 -81.4706 326.597 -13353.2 GPRESSURE: 3442900 848.832 90.4085 -11.2539 102.194 833.116 -16.0781 -4.18675 344.941 -1523.26 PRESSAVG: 3442900 682.061 -29.9242 87.5194 -29.9242 470.655 25.7418 78.9633 32.2387 -1216.41 GPRESSAVG: 3442900 684.536 -21.6951 96.9614 -45.309 474.641 12.4386 73.0402 37.3513 -1224.43 ENERGY: 3442900 6261.2002 12360.2032 5046.2867 249.9723 -113535.9408 1242.8764 1.6741 0.0000 35196.0326 -53177.6953 308.3657 -88373.7279 -52994.0736 309.6228 -11835.2138 52.8972 456818.4522 -21.2332 -21.7502 SMD 3443000 -18.598 -9.65593 -29.0992 0 -0 3.27996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3443000 -11722.4 -256.088 74.4474 -256.088 -11750.2 119.617 69.5305 129.103 -14094.2 GPRESSURE: 3443000 342.509 -225.549 286.099 -112.587 353.828 -41.3972 118.915 137.45 -1808.54 PRESSAVG: 3443000 671.612 -47.9411 61.1773 -47.9411 620.052 49.6805 48.931 60.0806 -1283.43 GPRESSAVG: 3443000 679.158 -51.1806 49.8636 -32.9027 614.705 65.4898 54.002 41.8724 -1284.22 TIMING: 3443000 CPU: 80122.3, 0.0232805/step Wall: 80122.3, 0.0232805/step, 16.5356 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3443000 6402.5896 12267.9066 4998.4889 257.3771 -113491.5062 1190.1325 1.2032 0.0000 35200.3434 -53173.4649 308.4035 -88373.8083 -52990.3557 308.8785 -12522.2785 -370.7359 456937.2621 2.7451 3.2143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3443000 WRITING COORDINATES TO DCD FILE AT STEP 3443000 WRITING COORDINATES TO RESTART FILE AT STEP 3443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3443000 FINISHED WRITING RESTART VELOCITIES SMD 3443100 -18.6879 -9.43787 -28.8356 0 0 -15.1013 PRESSURE: 3443100 -11600.7 184.806 66.5247 184.806 -11551.5 -117.802 71.7285 -104.903 -13691.1 GPRESSURE: 3443100 576.782 13.1599 96.5254 123.721 663.263 -6.27967 259.883 94.3435 -1393.25 PRESSAVG: 3443100 669.526 -93.1505 105.206 -93.1505 647.204 -3.85341 106.2 6.50964 -1307.6 GPRESSAVG: 3443100 664.383 -91.9922 111.198 -102.935 645.591 5.12076 104.895 17.7442 -1306.28 ENERGY: 3443100 6305.8226 12252.2932 5025.4748 240.1939 -113441.0999 1251.3170 1.7999 0.0000 35174.2509 -53189.9476 308.1749 -88364.1985 -53003.4316 308.5352 -12281.1066 -51.0670 457264.4647 3.0425 1.2303 SMD 3443200 -18.4003 -9.54157 -29.4953 0 -0 30.663 PRESSURE: 3443200 -11270 167.345 309.57 167.345 -11071.7 -129.882 297.619 -118.356 -13443.4 GPRESSURE: 3443200 854.688 -23.8139 185.967 -17.5675 735.813 74.6944 250.311 141.109 -1179.62 PRESSAVG: 3443200 677.888 19.715 112.593 19.715 567.496 -1.17408 108.196 10.3699 -1307.61 GPRESSAVG: 3443200 670.757 14.3932 113.502 16.7794 569.125 -13.8192 102.136 14.7959 -1302.89 ENERGY: 3443200 6364.5243 12278.1144 4953.1818 262.3119 -113605.0620 1493.7338 1.9706 0.0000 35156.1268 -53095.0984 308.0161 -88251.2252 -52910.2546 308.4304 -11928.3558 136.9611 457842.8186 -20.7432 -21.0036 SMD 3443300 -18.121 -9.8998 -29.3688 0 -0 21.8053 PRESSURE: 3443300 -11654.1 213.756 -97.13 213.756 -10942.5 57.7086 -115.197 60.3525 -13537.8 GPRESSURE: 3443300 836.954 115.508 -6.30286 35.9246 818.808 139.878 13.6505 -48.1084 -1134.81 PRESSAVG: 3443300 632.857 -33.1399 147.449 -33.1399 630.604 -58.5014 137.552 -52.2352 -1295.95 GPRESSAVG: 3443300 636.437 -27.3336 140.85 -20.7388 638.505 -57.409 149.695 -59.0773 -1295.41 ENERGY: 3443300 6430.7667 12302.0507 5028.2559 250.9017 -113626.2978 1430.1955 2.2435 0.0000 35117.0602 -53064.8236 307.6738 -88181.8838 -52881.7366 309.0379 -12044.7836 173.6512 455871.6633 -10.8306 -6.8213 SMD 3443400 -18.5178 -9.83315 -29.1219 0 -0 4.57728 PRESSURE: 3443400 -11724.3 -43.6725 1.02851 -43.6725 -11244.5 -235.178 -21.2186 -235.005 -13444.9 GPRESSURE: 3443400 490.192 3.86398 113.157 81.9028 599.066 -189.246 93.0178 -0.698949 -1106.87 PRESSAVG: 3443400 600.6 35.0321 57.55 35.0321 606.474 21.591 37.8704 22.0685 -1132.75 GPRESSAVG: 3443400 601.09 38.2259 64.8497 37.4036 599.923 23.3088 33.7487 20.5605 -1132.77 ENERGY: 3443400 6408.4939 12313.4341 5004.9572 254.0350 -113647.4414 1456.4127 1.8496 0.0000 35164.4244 -53043.8347 308.0888 -88208.2590 -52862.2222 309.1017 -12137.9024 -5.8703 456108.6244 24.7732 22.7491 SMD 3443500 -18.5546 -9.41351 -29.2755 0 -0 15.1778 PRESSURE: 3443500 -11307.5 -231.576 -92.96 -231.576 -11255.5 -88.656 -123.497 -90.7345 -13075 GPRESSURE: 3443500 857.745 -264.336 -21.7645 -101.124 791.29 -185.214 -125.4 -12.1504 -993.291 PRESSAVG: 3443500 613.914 -16.9224 67.576 -16.9224 644.89 24.8308 42.7976 22.1034 -1267.56 GPRESSAVG: 3443500 614.115 -10.3525 62.7576 -28.2679 654.074 24.1162 44.3169 20.5297 -1273.38 ENERGY: 3443500 6314.9676 12286.6963 5064.2140 269.6264 -113567.5204 1299.5744 3.2444 0.0000 35255.4794 -53073.7178 308.8866 -88329.1972 -52891.7808 309.7312 -11879.3017 218.5815 456449.7081 -2.9193 -1.7313 SMD 3443600 -18.5075 -9.54216 -29.6218 0 -0 39.1736 PRESSURE: 3443600 -11665.7 300.72 230.225 300.72 -11453.1 565.79 208.176 566.268 -13160.6 GPRESSURE: 3443600 727.425 181.249 252.072 291.626 542.725 140.275 -27.464 265.463 -1289.93 PRESSAVG: 3443600 621.333 -16.8456 27.8213 -16.8456 650.678 150.525 -0.431965 148.394 -1182.06 GPRESSAVG: 3443600 627.88 -16.0594 24.5427 -20.1154 643.793 146.644 -3.01706 141.839 -1176.04 ENERGY: 3443600 6383.7268 12155.3483 5065.8349 240.0410 -113479.6770 1338.0861 1.9521 0.0000 35215.1547 -53079.5331 308.5333 -88294.6878 -52900.8797 308.7909 -12093.1368 -6.5921 457107.2602 29.9838 31.8789 SMD 3443700 -18.8027 -9.3874 -29.2565 0 -0 13.7221 PRESSURE: 3443700 -11885.9 148.361 107.934 148.361 -12299.1 184.286 86.1184 182.559 -13234.6 GPRESSURE: 3443700 427.747 -8.66391 145.232 117.377 147.7 -62.7351 188.345 -258.416 -1302.5 PRESSAVG: 3443700 570.633 109.936 72.2522 109.936 508.055 138.578 50.6869 139.854 -1114.61 GPRESSAVG: 3443700 569.608 105.988 75.8227 118.571 510.969 138.263 42.2825 145.903 -1114.71 ENERGY: 3443700 6444.3842 12205.8326 5031.0792 258.3872 -113506.1162 1276.6836 2.5757 0.0000 35174.9833 -53112.1905 308.1813 -88287.1737 -52922.1490 309.0871 -12473.2082 -242.3505 457964.8896 -11.9739 -11.3785 SMD 3443800 -19.1819 -9.69565 -29.4242 0 -0 25.3046 PRESSURE: 3443800 -11702.3 -238.211 194.786 -238.211 -11982.4 45.0901 178.53 39.8429 -13111.5 GPRESSURE: 3443800 623.055 126.35 76.0093 86.0022 721.222 -159.768 139.657 -123.055 -1203.97 PRESSAVG: 3443800 735.028 60.9234 224.099 60.9234 521.178 -32.2705 207.17 -35.698 -1183.34 GPRESSAVG: 3443800 732.197 38.4908 222.7 71.431 516.331 -31.1035 211.8 -34.1899 -1189.89 ENERGY: 3443800 6366.6095 12195.4058 5049.1256 234.2605 -113309.9354 1296.7408 3.0783 0.0000 35003.7761 -53160.9389 306.6813 -88164.7150 -52976.9730 308.0848 -12265.4146 46.7699 458227.8166 24.2885 19.5453 SMD 3443900 -18.8881 -10.1349 -29.4981 0 -0 30.371 PRESSURE: 3443900 -11416.8 -64.2634 217.634 -64.2634 -11840.2 150.02 190.753 137.422 -13148.4 GPRESSURE: 3443900 977.332 82.8134 164.321 20.0438 604.01 143.276 151.918 23.8546 -1091.91 PRESSAVG: 3443900 683.418 37.7904 95.4398 37.7904 319.886 39.6374 70.868 28.1351 -1047.06 GPRESSAVG: 3443900 678.183 52.0307 93.8057 22.5695 325.415 46.8594 79.1135 31.0054 -1045.92 ENERGY: 3443900 6407.0307 12215.8043 5005.1304 240.6786 -113477.8045 1474.4233 3.2163 0.0000 34983.1956 -53148.3252 306.5010 -88131.5208 -52967.0037 307.9077 -12135.1258 163.1448 458145.7197 -14.5850 -14.1086 SMD 3444000 -18.705 -9.94199 -29.3216 0 -0 18.0341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3444000 -11575.8 412.074 255.252 412.074 -12278.4 -11.0889 238.398 -23.6784 -12872.1 GPRESSURE: 3444000 892.665 210.184 25.1364 99.1991 123.187 -186.12 78.3393 -197.28 -897.846 PRESSAVG: 3444000 714.362 31.3147 142.236 31.3147 386.28 -35.3992 116.617 -50.6719 -1100.54 GPRESSAVG: 3444000 715.698 27.3992 153.028 18.1781 380.5 -49.3043 106.213 -42.4547 -1099.38 TIMING: 3444000 CPU: 80145.7, 0.0234107/step Wall: 80145.7, 0.0234107/step, 16.6216 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3444000 6350.7191 12163.0293 4992.0398 239.4550 -113550.1805 1424.5475 2.3613 0.0000 35220.6356 -53157.3929 308.5813 -88378.0285 -52971.8912 307.8245 -12242.1365 39.3354 457898.7649 0.0335 -1.0599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3444000 WRITING COORDINATES TO DCD FILE AT STEP 3444000 WRITING COORDINATES TO RESTART FILE AT STEP 3444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3444000 FINISHED WRITING RESTART VELOCITIES SMD 3444100 -18.8608 -9.42195 -29.3447 0 -0 19.5757 PRESSURE: 3444100 -11398.4 -55.1328 227.586 -55.1328 -11896.6 -91.7066 223.61 -97.1908 -13003.9 GPRESSURE: 3444100 1085.82 -144.913 103.789 -195.009 525.535 -160.074 46.7482 2.62012 -960.382 PRESSAVG: 3444100 753.605 116.006 105.791 116.006 334.271 -63.798 96.3136 -72.0369 -1065.32 GPRESSAVG: 3444100 755.572 124.365 89.4427 124.827 333.75 -49.416 99.6528 -85.9361 -1065.74 ENERGY: 3444100 6422.2658 12336.7709 4984.5511 258.3058 -113730.5190 1429.8546 2.3502 0.0000 35130.2174 -53166.2033 307.7891 -88296.4207 -52982.4068 308.5592 -12099.6073 216.9901 457107.7670 7.5190 7.8615 SMD 3444200 -18.9774 -9.07769 -29.0156 0 0 -3.35951 PRESSURE: 3444200 -11907 113.463 -46.8504 113.463 -12222.8 -106.915 -35.2063 -108.194 -13278.8 GPRESSURE: 3444200 297.44 -28.2415 -30.4712 178.763 -239.056 108.99 126.36 -70.371 -1210.39 PRESSAVG: 3444200 740.893 -27.7927 100.89 -27.7927 422.285 -48.8129 103.118 -54.5941 -1106.91 GPRESSAVG: 3444200 742.764 -27.4637 109.728 -22.4978 423.703 -52.9625 102.087 -45.0245 -1102.76 ENERGY: 3444200 6374.9867 12333.8760 4946.8739 247.8983 -113598.0895 1252.8227 2.8576 0.0000 35246.1932 -53192.5811 308.8052 -88438.7742 -52998.5334 308.7455 -12469.4939 -384.0014 457537.8353 18.7559 21.2348 LDB: ============= START OF LOAD BALANCING ============== 80194.8 LDB: ============== END OF LOAD BALANCING =============== 80194.8 SMD 3444300 -19.1543 -9.01276 -29.2593 0 -0 13.5015 PRESSURE: 3444300 -11250.1 152.07 -2.58307 152.07 -11154.3 -118.252 9.82674 -118.614 -13007.6 GPRESSURE: 3444300 910.177 21.7155 -25.6075 -46.8649 743.226 -214.678 -7.58631 -14.1828 -954.401 PRESSAVG: 3444300 792.83 142.282 181.413 142.282 495.417 39.415 192.416 38.9384 -1264.61 GPRESSAVG: 3444300 792.065 135.755 181.965 137.527 495.234 40.0016 186.97 33.7687 -1274.46 ENERGY: 3444300 6410.4388 12305.4682 5018.9205 256.8447 -113545.0256 1464.0851 5.3226 0.0000 35038.4867 -53045.4589 306.9854 -88083.9456 -52862.5612 308.4874 -11803.9635 233.0003 456918.4610 7.8775 4.2810 LDB: ============= START OF LOAD BALANCING ============== 80197.2 LDB: TIME 80197.2 LOAD: AVG 1.544 MAX 1.58535 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26105 LDB: TIME 80197.2 LOAD: AVG 1.544 MAX 1.58535 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26105 LDB: ============== END OF LOAD BALANCING =============== 80197.2 SMD 3444400 -19.3879 -8.73089 -29.05 0 0 -1.11433 PRESSURE: 3444400 -11653.8 155.384 -99.6329 155.384 -11356.9 161.129 -99.9003 164.789 -13290.5 GPRESSURE: 3444400 693.74 157.774 -221.75 1.21967 1005.72 97.5074 51.8767 104.121 -1065.72 PRESSAVG: 3444400 681.426 3.2748 40.7087 3.2748 503.114 16.8168 47.8901 18.9131 -1209.41 GPRESSAVG: 3444400 687.904 -5.62566 46.1241 21.4092 500.56 7.12559 54.6831 21.5969 -1206.22 ENERGY: 3444400 6389.5326 12358.0109 5049.8735 254.0255 -114031.8169 1697.2113 3.6566 0.0000 35258.0290 -53021.4776 308.9089 -88279.5065 -52838.2203 309.2474 -12100.4095 211.2446 456552.0083 -8.2895 -5.9189 SMD 3444500 -19.4987 -8.81556 -29.2346 0 -0 11.643 PRESSURE: 3444500 -11714.8 124.313 145.782 124.313 -11377.4 -43.2417 144.748 -43.9964 -12862.1 GPRESSURE: 3444500 380.7 22.3406 -51.4466 49.9982 803.814 218.105 83.6821 -118.463 -842.994 PRESSAVG: 3444500 581.315 45.6576 15.095 45.6576 489.126 -21.4964 14.7591 -21.147 -1166.54 GPRESSAVG: 3444500 576.404 56.6678 8.03294 39.5572 486.836 -20.3917 14.1488 -15.627 -1165.52 ENERGY: 3444500 6429.0391 12349.4082 4992.5408 242.7567 -113806.7791 1568.2105 2.5323 0.0000 35208.9529 -53013.3385 308.4789 -88222.2915 -52837.5987 309.6884 -11984.7719 113.8399 457531.2154 -32.0317 -34.0942 SMD 3444600 -19.4632 -9.36477 -29.6731 0 -0 42.0396 PRESSURE: 3444600 -12225.7 43.9055 109.352 43.9055 -12718.6 -69.2816 103.198 -66.6501 -13759.5 GPRESSURE: 3444600 -0.0528531 116.766 115.667 -40.7226 -419.946 -204.499 -30.5712 147.69 -1695.26 PRESSAVG: 3444600 685.724 -67.759 33.3983 -67.759 422.751 16.3264 27.4003 19.3691 -1051.4 GPRESSAVG: 3444600 684.973 -67.7708 41.4819 -75.538 422.688 16.7307 19.4801 12.5936 -1056.15 ENERGY: 3444600 6494.6488 12241.9364 4959.8159 239.6490 -113367.8065 1304.2660 2.2227 0.0000 35061.9295 -53063.3381 307.1908 -88125.2676 -52881.5516 308.9600 -12901.2589 -705.0864 458366.5205 19.0251 17.1704 SMD 3444700 -19.4571 -9.22975 -29.7258 0 -0 45.6346 PRESSURE: 3444700 -11463.9 -119.002 -58.2622 -119.002 -11507.5 104.254 -70.7922 107.475 -13347 GPRESSURE: 3444700 863.684 -66.2518 -7.58236 -132.828 521.038 172.142 76.7823 77.9626 -1346.97 PRESSAVG: 3444700 657.358 0.730511 -59.4053 0.730511 384.802 93.3352 -68.398 94.2369 -1148.87 GPRESSAVG: 3444700 660.44 12.8082 -52.1771 -0.564949 380.521 91.1212 -57.1656 94.7926 -1145.56 ENERGY: 3444700 6435.7513 12292.2990 4980.1994 264.7791 -113507.8020 1392.5207 3.0990 0.0000 35094.6506 -53044.5028 307.4775 -88139.1534 -52863.9854 308.6245 -12106.1271 12.5835 457533.7176 -35.5706 -34.8661 SMD 3444800 -19.0065 -9.11399 -29.576 0 -0 35.1573 PRESSURE: 3444800 -11834.7 -46.7247 6.29814 -46.7247 -11783 328.086 -10.6853 337.006 -12879.3 GPRESSURE: 3444800 320.335 104.889 -28.2753 34.2994 176.981 211.577 47.9538 50.0084 -1106.29 PRESSAVG: 3444800 759.493 -60.5959 95.6318 -60.5959 411.971 38.6304 79.707 43.674 -1188.93 GPRESSAVG: 3444800 750.426 -63.6311 83.5936 -55.5036 423.468 53.2998 87.4944 41.854 -1185.83 ENERGY: 3444800 6469.2769 12311.5204 4933.9702 252.5798 -113465.3731 1147.3536 2.7851 0.0000 35348.8208 -52999.0663 309.7044 -88347.8871 -52816.6116 309.4649 -12165.6722 -202.9897 457176.3768 -5.8221 -3.9787 SMD 3444900 -18.8887 -8.99337 -29.3762 0 -0 21.2018 PRESSURE: 3444900 -11477.4 -41.3849 307.9 -41.3849 -11902.3 214.122 292.225 223.073 -12925.4 GPRESSURE: 3444900 632.986 69.6337 271.281 -15.9117 350.237 95.6363 245.788 135.983 -999.339 PRESSAVG: 3444900 661.314 -65.34 105.856 -65.34 344.09 26.0966 92.4398 33.4489 -950.844 GPRESSAVG: 3444900 670.868 -66.6927 104.455 -57.7752 349.754 19.6471 88.8826 32.1202 -952.366 ENERGY: 3444900 6562.5944 12208.3874 4967.4586 246.8571 -113469.7450 1329.9645 3.9220 0.0000 35159.4974 -52991.0636 308.0456 -88150.5610 -52808.5340 309.3430 -12101.7229 -5.3720 457121.1179 18.1863 22.7520 SMD 3445000 -18.7936 -8.9409 -29.4921 0 -0 29.185 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3445000 -11864.5 490.002 257.557 490.002 -11449.3 154.215 249.464 162.467 -12739.1 GPRESSURE: 3445000 727.82 225.718 125.346 218.41 674.046 126.076 206.789 42.8084 -697.359 PRESSAVG: 3445000 724.931 105.178 25.9942 105.178 378.06 39.6698 15.7526 47.2206 -1065.56 GPRESSAVG: 3445000 724.129 94.4456 19.3397 98.6711 373.337 36.3987 11.3194 44.5109 -1061.78 TIMING: 3445000 CPU: 80169.1, 0.0233809/step Wall: 80169.1, 0.0233809/step, 16.5939 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3445000 6436.6875 12189.4855 4985.7574 245.6893 -113438.4423 1446.0982 3.9214 0.0000 35162.8111 -52967.9918 308.0747 -88130.8030 -52780.5145 308.8773 -12017.6171 234.8358 457071.0419 12.4768 11.8940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3445000 WRITING COORDINATES TO DCD FILE AT STEP 3445000 WRITING COORDINATES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART VELOCITIES SMD 3445100 -18.3609 -9.02023 -29.5925 0 -0 36.0911 PRESSURE: 3445100 -11905.8 136.775 122.571 136.775 -11894.3 -21.7033 114.855 -10.2622 -13436.9 GPRESSURE: 3445100 432.808 279.072 76.7036 261.591 372.6 18.2034 -12.2331 -113.736 -1101.4 PRESSAVG: 3445100 668.523 117.236 101.251 117.236 372.274 25.7498 93.2136 33.2534 -1027.47 GPRESSAVG: 3445100 660.98 134.614 112.194 105.357 369.17 35.4869 85.9438 30.9639 -1028.66 ENERGY: 3445100 6392.2032 12308.0341 4996.2898 273.9522 -113254.9390 1184.2446 2.0407 0.0000 35135.7373 -52962.4370 307.8375 -88098.1743 -52777.5072 309.0409 -12412.3486 -98.6657 457686.3016 4.4431 0.4954 SMD 3445200 -18.5083 -9.52131 -29.5157 0 -0 30.689 PRESSURE: 3445200 -11374.5 92.7589 -306.822 92.7589 -11417.9 302.58 -319.249 298.616 -12628.5 GPRESSURE: 3445200 997.396 107.41 -258.396 176.187 1020.62 127.523 -280.496 73.4824 -501.131 PRESSAVG: 3445200 754.613 211.088 9.71189 211.088 470.643 73.5464 -2.6293 75.6135 -1174.83 GPRESSAVG: 3445200 762.353 194.163 6.11302 220.96 471.043 64.5433 5.76698 85.9804 -1173.91 ENERGY: 3445200 6389.2484 12212.9601 4984.0193 241.8125 -113360.8490 1305.3849 1.5856 0.0000 35216.1396 -53009.6986 308.5419 -88225.8382 -52828.2714 309.2220 -11806.9385 505.6269 456739.9240 16.8103 19.8303 SMD 3445300 -18.732 -9.8106 -29.6583 0 -0 40.5298 PRESSURE: 3445300 -11816.1 69.9403 0.583914 69.9403 -11816.8 149.911 -2.17701 155.476 -13667 GPRESSURE: 3445300 315.544 206.938 -62.1552 197.361 419.515 235.593 -21.7224 145.089 -1285.33 PRESSAVG: 3445300 688.894 58.6947 -70.3607 58.6947 496.264 48.3137 -75.4372 50.4443 -1158.52 GPRESSAVG: 3445300 678.686 66.0184 -57.3699 51.3614 493.808 46.7828 -83.2787 49.3305 -1153.27 ENERGY: 3445300 6402.4112 12178.3904 4955.9662 226.6232 -113542.0310 1368.9080 1.5973 0.0000 35444.5701 -52963.5646 310.5433 -88408.1346 -52778.5190 309.0291 -12433.3280 -183.4234 456895.6650 8.8783 6.4095 SMD 3445400 -18.7858 -9.39123 -29.7207 0 -0 44.7941 PRESSURE: 3445400 -11762.7 230.46 20.8076 230.46 -11820.4 188.855 21.9574 194.024 -13509.7 GPRESSURE: 3445400 462.992 133.33 41.7283 296.349 344.637 110.647 -17.8781 101.516 -1279.71 PRESSAVG: 3445400 649.501 172.444 -90.8375 172.444 460.913 18.7384 -94.2187 24.0193 -1137.26 GPRESSAVG: 3445400 651.52 169.66 -114.96 179.57 461.205 25.7638 -88.0569 29.2414 -1145.24 ENERGY: 3445400 6414.3160 12244.4908 4965.0457 271.5223 -113417.6672 1312.1400 1.7428 0.0000 35254.5717 -52953.8380 308.8786 -88208.4097 -52768.9095 309.0664 -12364.2751 -157.3596 458009.9030 -8.9480 -10.8380 SMD 3445500 -18.7254 -9.07214 -29.7366 0 -0 45.8293 PRESSURE: 3445500 -11286.2 68.3153 -124.525 68.3153 -11718.7 -40.6331 -135.53 -35.1 -13363.5 GPRESSURE: 3445500 877.607 175.82 -100.771 140.744 726.215 -120.307 34.0499 -79.1969 -1119.37 PRESSAVG: 3445500 754.713 87.6155 57.5648 87.6155 361.38 -71.946 52.7102 -66.7355 -1124.43 GPRESSAVG: 3445500 757.31 75.6124 73.3802 90.8862 369.934 -75.1238 56.1404 -73.9528 -1120.74 ENERGY: 3445500 6414.8971 12287.2010 5010.9355 261.7597 -113643.0054 1447.2160 1.5067 0.0000 35309.3622 -52910.1271 309.3587 -88219.4893 -52713.8679 309.0671 -12122.8077 161.4852 457460.5838 -2.7807 2.1676 SMD 3445600 -18.8477 -8.9845 -29.7325 0 -0 45.4724 PRESSURE: 3445600 -11583.8 45.4657 -420.482 45.4657 -12456.4 36.6922 -431.27 38.8882 -13764.2 GPRESSURE: 3445600 555.276 -4.56799 -239.306 23.1717 -174.254 159.844 -152.355 -1.72697 -1669.68 PRESSAVG: 3445600 796.188 182.082 68.7037 182.082 365.976 -44.0769 58.5638 -40.9265 -1155.9 GPRESSAVG: 3445600 788.457 197.375 73.5028 181.148 369.484 -36.9309 59.7883 -41.1306 -1161.8 ENERGY: 3445600 6428.2797 12376.6492 4922.3257 242.9866 -113228.6605 1235.6434 2.0409 0.0000 35069.9979 -52950.7371 307.2615 -88020.7350 -52768.4257 308.9425 -12601.4793 -429.5535 457547.6113 2.0890 -1.2865 SMD 3445700 -19.2308 -9.06611 -30.0865 0 -0 70.0011 PRESSURE: 3445700 -11533.5 -14.9582 66.9316 -14.9582 -11795.6 -245.441 49.3991 -247.356 -13202.7 GPRESSURE: 3445700 588.815 108.049 106.212 9.3598 348.437 -203.454 252.989 -346.92 -960.33 PRESSAVG: 3445700 786.825 159.653 34.7278 159.653 467.572 -51.3478 17.9665 -51.0002 -1205.92 GPRESSAVG: 3445700 788.166 156.628 32.1821 161.708 467.713 -46.5602 9.8112 -45.0619 -1202.4 ENERGY: 3445700 6360.2124 12392.9632 5005.6417 248.2461 -113524.2833 1494.1122 1.2672 0.0000 35050.4758 -52971.3646 307.0905 -88021.8404 -52782.9741 309.0286 -12177.2800 -7.6927 457091.4527 16.1597 17.8272 SMD 3445800 -19.1494 -9.05914 -30.4739 0 -0 96.8441 PRESSURE: 3445800 -10964 157.026 326.67 157.026 -11457.1 -555.342 319.654 -547.555 -12877 GPRESSURE: 3445800 1120.28 45.1291 335.007 149.132 555.115 -421.577 232.696 -462.231 -661.328 PRESSAVG: 3445800 827.973 203.052 93.181 203.052 251.896 -94.6954 80.1955 -94.6434 -1176.9 GPRESSAVG: 3445800 831.338 201.35 84.1087 201.18 251.561 -105.193 78.6284 -97.5655 -1179.45 ENERGY: 3445800 6292.7347 12303.4002 5010.4671 248.9538 -113660.6990 1506.5823 1.5406 0.0000 35430.6563 -52866.3640 310.4214 -88297.0203 -52677.4114 309.3183 -11766.0196 338.0206 455951.4487 -32.3438 -32.1821 SMD 3445900 -18.8444 -8.90545 -29.8989 0 -0 56.8303 PRESSURE: 3445900 -10838.3 90.8783 152.119 90.8783 -11482 -356.78 144.22 -367.528 -12924.6 GPRESSURE: 3445900 1289.68 -108.637 174.051 53.73 931.242 -231.593 195.233 -356.073 -839.46 PRESSAVG: 3445900 730.624 50.3098 18.2733 50.3098 400.655 -38.4142 10.8747 -38.25 -1197.66 GPRESSAVG: 3445900 736.558 53.2663 16.1225 56.1299 392.088 -31.4621 15.8633 -40.4757 -1203.47 ENERGY: 3445900 6405.8550 12195.3995 4930.4409 231.8748 -113496.1034 1458.4452 2.5707 0.0000 35393.4709 -52878.0463 310.0956 -88271.5173 -52692.0131 309.8071 -11748.3135 460.4858 456332.4278 -22.1286 -24.9397 SMD 3446000 -19.1996 -8.73094 -30.027 0 -0 65.6595 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3446000 -11520.8 -42.6046 97.9752 -42.6046 -11783.9 89.563 103.594 87.3497 -13937.5 GPRESSURE: 3446000 525.26 223.085 186.825 22.1014 420.209 -26.5122 61.957 -13.073 -1754.73 PRESSAVG: 3446000 836.292 -39.7973 83.8234 -39.7973 448.444 -118.041 86.2278 -125.84 -1316.36 GPRESSAVG: 3446000 828.291 -38.7768 93.7707 -52.534 449.464 -121.895 88.7443 -117.515 -1304.65 TIMING: 3446000 CPU: 80192.4, 0.0232633/step Wall: 80192.4, 0.0232633/step, 16.504 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3446000 6349.1672 12339.9832 4985.3194 241.9646 -113356.9496 1293.0605 3.5728 0.0000 35350.2786 -52793.6034 309.7172 -88143.8820 -52598.0166 309.4923 -12414.0272 -269.7544 456914.9709 -10.5416 -8.9639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3446000 WRITING COORDINATES TO DCD FILE AT STEP 3446000 WRITING COORDINATES TO RESTART FILE AT STEP 3446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3446000 FINISHED WRITING RESTART VELOCITIES SMD 3446100 -19.4985 -9.10766 -29.6051 0 -0 36.277 PRESSURE: 3446100 -11089.1 -123.413 -360.752 -123.413 -11131.1 -273.22 -358.697 -268.546 -12311.7 GPRESSURE: 3446100 1052.41 -45.9188 -362.198 -50.2496 952.1 120.119 -224.92 -129.905 -582.872 PRESSAVG: 3446100 690.074 28.1242 27.423 28.1242 449.605 -66.6175 28.3625 -68.1191 -1109.93 GPRESSAVG: 3446100 699.397 33.5117 21.3221 33.8647 447.753 -59.6281 23.4473 -73.1266 -1113.89 ENERGY: 3446100 6317.9856 12395.8589 4950.9303 230.4057 -113518.2664 1501.4996 3.6548 0.0000 35294.0524 -52823.8790 309.2245 -88117.9314 -52638.9426 310.1960 -11510.6253 473.8807 456023.0587 9.9166 11.0875 SMD 3446200 -19.2909 -9.3034 -29.6295 0 -0 37.9025 PRESSURE: 3446200 -11335.7 -60.8753 -20.6489 -60.8753 -11498.7 -93.0748 -17.0066 -81.2047 -13743.1 GPRESSURE: 3446200 1054.68 -240.766 -15.3961 -46.358 616.4 54.8121 126.711 230.875 -1495.88 PRESSAVG: 3446200 745.869 41.8149 -30.5966 41.8149 496.73 -31.5064 -26.6061 -23.8608 -1230.28 GPRESSAVG: 3446200 739.435 28.846 -21.1646 41.7382 497.457 -42.9846 -23.4492 -25.3622 -1229.63 ENERGY: 3446200 6378.9404 12273.1013 4946.4274 255.6343 -113594.2285 1436.2486 2.2342 0.0000 35433.8370 -52867.8053 310.4492 -88301.6423 -52676.8521 309.7152 -12192.4753 58.3986 456702.2927 4.1071 2.4221 SMD 3446300 -19.1167 -9.37042 -29.5977 0 -0 35.6225 PRESSURE: 3446300 -11619.9 94.6353 337.875 94.6353 -12040.7 -206.174 340.823 -202.336 -13375.6 GPRESSURE: 3446300 646.771 146.777 173.888 147.702 -7.8562 -18.4736 190.718 61.6 -1250.23 PRESSAVG: 3446300 749.262 87.9132 6.31148 87.9132 399.769 -53.7522 13.0273 -46.1703 -1214.09 GPRESSAVG: 3446300 751.441 93.2694 -2.91004 89.3732 407.575 -48.6237 1.71301 -38.6515 -1212.55 ENERGY: 3446300 6440.7532 12348.4173 4999.5265 249.2795 -113245.0713 1219.6122 1.5873 0.0000 35133.9086 -52851.9867 307.8215 -87985.8953 -52667.5182 309.7175 -12345.4108 -203.7734 457203.4578 -21.6850 -17.8464 SMD 3446400 -19.339 -9.2119 -29.2464 0 -0 11.1456 PRESSURE: 3446400 -10522.1 -139.441 354.481 -139.441 -11117.6 -8.11926 357.75 0.938522 -12614.8 GPRESSURE: 3446400 1741.59 41.3913 241.947 -158.596 1112.42 111.879 260.493 -103.702 -614.387 PRESSAVG: 3446400 699.712 22.0747 -51.3715 22.0747 331.092 18.469 -51.9222 27.0249 -1062.41 GPRESSAVG: 3446400 707.899 22.9894 -48.2167 25.3036 330.384 17.8943 -47.7564 20.3946 -1060.05 ENERGY: 3446400 6331.2560 12320.3581 4967.5890 245.9123 -113540.1031 1568.9649 1.8326 0.0000 35273.0505 -52831.1398 309.0405 -88104.1902 -52647.8713 309.7426 -11418.1476 746.5428 456649.8840 -10.5340 -7.2546 SMD 3446500 -19.3373 -9.19255 -29.4467 0 -0 24.9946 PRESSURE: 3446500 -12163.7 531.312 421.844 531.312 -12273.6 100.253 422.52 103.18 -14072.1 GPRESSURE: 3446500 54.8744 125.62 334.577 281.387 80.9593 75.8492 335.46 134.331 -1815.7 PRESSAVG: 3446500 796.46 135.143 86.7173 135.143 398.315 -36.7777 87.8181 -32.5743 -1242.42 GPRESSAVG: 3446500 788.976 131.455 85.3381 131.186 395.825 -41.5993 85.6476 -35.0663 -1244.16 ENERGY: 3446500 6370.3886 12293.4061 4998.4001 269.1710 -113296.2077 1187.4757 0.6877 0.0000 35375.8694 -52800.8090 309.9414 -88176.6784 -52613.1957 310.1296 -12836.4687 -559.9569 457352.7325 -15.8815 -19.7863 SMD 3446600 -19.1778 -9.34012 -29.3983 0 -0 21.56 PRESSURE: 3446600 -11101.5 209.578 54.0197 209.578 -12093.7 300.812 59.2514 299.94 -12905.9 GPRESSURE: 3446600 824.494 69.884 144.97 177.183 466.341 227.976 127.276 137.854 -882.561 PRESSAVG: 3446600 669.081 99.2782 -20.3891 99.2782 486.792 -89.6163 -16.4066 -86.8958 -1182.59 GPRESSAVG: 3446600 671.338 106.916 -15.2302 96.9159 486.949 -89.4087 -10.3295 -83.8643 -1184.12 ENERGY: 3446600 6393.1619 12328.6463 5016.3233 241.2205 -113267.9509 1303.9111 0.7809 0.0000 35213.5193 -52770.3878 308.5190 -87983.9071 -52582.6486 309.7229 -12033.7053 136.0911 456507.8391 -8.9068 -8.6106 SMD 3446700 -19.0641 -9.45224 -29.2182 0 -0 8.97796 PRESSURE: 3446700 -11198.2 136.454 -160.611 136.454 -11935 115.686 -146.393 127 -12966.6 GPRESSURE: 3446700 691.44 166.672 122.174 50.5754 234.375 -19.3296 -39.8364 -162.876 -986.252 PRESSAVG: 3446700 609.664 109.135 -74.0925 109.135 487.433 85.3481 -64.4581 91.7117 -1015.11 GPRESSAVG: 3446700 606.043 100.858 -86.6441 109.289 483.627 97.9962 -65.9013 93.9132 -1018.34 ENERGY: 3446700 6365.6004 12435.9019 4954.4885 229.0254 -113418.2277 1322.7573 2.3967 0.0000 35314.8336 -52793.2239 309.4066 -88108.0575 -52603.3415 310.3574 -12033.2797 -20.1460 456630.9490 27.3281 23.7757 SMD 3446800 -19.161 -8.98241 -28.834 0 0 -17.7864 PRESSURE: 3446800 -11721.9 306.901 117.148 306.901 -11261.6 457.11 126.708 478.443 -13710.1 GPRESSURE: 3446800 586.852 315.342 122.147 147.489 654.973 354.191 201.202 161.495 -1357.22 PRESSAVG: 3446800 679.279 147.169 -61.5995 147.169 472.804 104.158 -47.7102 119.794 -1231.73 GPRESSAVG: 3446800 693.568 150.793 -61.3398 138.031 466.355 98.4015 -49.8697 110.023 -1230.3 ENERGY: 3446800 6334.7666 12239.8525 5010.6142 256.0292 -113461.9182 1556.5391 2.2458 0.0000 35345.2291 -52716.6416 309.6729 -88061.8707 -52532.7800 310.0622 -12231.1655 -38.4638 457069.7527 -26.5507 -23.4595 SMD 3446900 -18.8672 -9.12307 -29.2954 0 -0 14.2033 PRESSURE: 3446900 -10346.4 -157.873 -463.059 -157.873 -11530.9 233.247 -466.107 254.406 -12726.2 GPRESSURE: 3446900 1636.98 -163.341 -102.57 -124.742 714.777 350.4 -230.694 219.007 -372.581 PRESSAVG: 3446900 769.987 97.203 2.77253 97.203 501.824 47.4311 5.49058 71.2735 -1126.83 GPRESSAVG: 3446900 753.88 89.9384 15.1407 110.04 514.849 42.9735 7.79141 76.3729 -1118.2 ENERGY: 3446900 6382.7099 12306.7750 5005.0654 271.7459 -113609.9668 1658.3237 2.2283 0.0000 35293.4991 -52689.6193 309.2197 -87983.1184 -52505.6799 310.9381 -11534.4918 659.7247 455825.4090 48.3287 50.1754 SMD 3447000 -18.95 -9.17081 -29.5367 0 -0 30.9008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3447000 -11790.2 -147.447 -301.347 -147.447 -11943.1 -58.8939 -314.117 -48.677 -13167.7 GPRESSURE: 3447000 361.846 -99.9453 0.115731 -137.823 210.737 -167.576 -206.714 153.243 -995.557 PRESSAVG: 3447000 763.975 32.8493 65.191 32.8493 372.767 130.143 58.0312 147.661 -1105.39 GPRESSAVG: 3447000 766.575 31.5574 62.1581 35.5038 372.947 128.384 55.1755 145.793 -1110.53 TIMING: 3447000 CPU: 80215.8, 0.0233827/step Wall: 80215.8, 0.0233827/step, 16.5822 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3447000 6391.2694 12185.3488 5027.9537 251.4444 -113457.3147 1460.7611 2.3524 0.0000 35415.8488 -52722.3362 310.2916 -88138.1851 -52532.3391 310.4730 -12300.3195 -140.9913 457030.1925 10.4520 9.6636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3447000 WRITING COORDINATES TO DCD FILE AT STEP 3447000 WRITING COORDINATES TO RESTART FILE AT STEP 3447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3447000 FINISHED WRITING RESTART VELOCITIES SMD 3447100 -19.118 -9.25207 -29.5113 0 -0 29.0603 PRESSURE: 3447100 -11041 267.666 -381.815 267.666 -11960.3 -228.354 -381.94 -226.885 -13226.8 GPRESSURE: 3447100 783.779 173.413 -294.117 51.3888 460.118 -137.652 -179.638 -182.368 -1167.35 PRESSAVG: 3447100 666.304 -57.2148 -117.067 -57.2148 395.529 13.8895 -123.231 19.3363 -1124.45 GPRESSAVG: 3447100 668.295 -37.7975 -124.349 -77.5869 388.082 8.43514 -123.563 22.4899 -1126.94 ENERGY: 3447100 6406.0353 12258.6161 4987.4077 262.7611 -113110.5829 1171.0631 2.0220 0.0000 35203.7405 -52818.9371 308.4333 -88022.6776 -52626.4249 309.1400 -12076.0062 25.5156 457886.6985 -20.8709 -23.5197 SMD 3447200 -19.029 -9.48711 -29.6987 0 -0 42.0115 PRESSURE: 3447200 -11394.8 51.8154 -50.1873 51.8154 -11931 244.637 -58.1493 249.965 -13568.3 GPRESSURE: 3447200 432.967 7.91645 -56.9295 -147.573 264.765 139.334 -22.843 204.608 -1400.13 PRESSAVG: 3447200 676.964 92.2038 -34.839 92.2038 476.364 61.7382 -39.8717 65.2467 -1097.34 GPRESSAVG: 3447200 680.698 74.7175 -34.7861 98.5086 475.749 68.5951 -42.3451 59.6029 -1091.59 ENERGY: 3447200 6408.6371 12371.2496 5009.3084 248.3212 -113301.3393 1196.3871 2.3143 0.0000 35229.7571 -52835.3646 308.6612 -88065.1217 -52654.3443 310.0316 -12298.0465 -234.1309 457613.3677 18.6643 21.6205 SMD 3447300 -18.6658 -9.91098 -29.1883 0 -0 6.48443 PRESSURE: 3447300 -10954.4 94.8246 -118.001 94.8246 -11537 172.649 -138.069 175.286 -12476.1 GPRESSURE: 3447300 1060.92 120.246 -95.3066 173.631 542.921 113.239 -46.1005 78.1213 -404.719 PRESSAVG: 3447300 643.774 136.123 18.0119 136.123 401.589 15.8423 9.92912 19.1139 -1176.23 GPRESSAVG: 3447300 643.034 144.758 26.9289 148.692 404.374 17.9826 18.2345 28.171 -1175.6 ENERGY: 3447300 6379.0972 12126.0801 4983.7759 252.8251 -113653.1500 1520.3558 1.9392 0.0000 35532.5172 -52856.5595 311.3138 -88389.0766 -52669.4587 309.8511 -11655.8345 399.7062 456286.5721 -43.6221 -42.7303 SMD 3447400 -19.0422 -9.3419 -29.1725 0 -0 5.31749 PRESSURE: 3447400 -11370.9 -69.953 140.334 -69.953 -11225.4 154.025 128.022 150.26 -13334.2 GPRESSURE: 3447400 553.012 -44.6024 134.108 77.4703 634.699 82.0903 25.0969 215.863 -1244.85 PRESSAVG: 3447400 679.591 78.6569 15.1543 78.6569 433.185 -13.8515 -5.44008 -12.2809 -1093.91 GPRESSAVG: 3447400 682.645 84.4932 14.5497 72.1319 428.219 -15.794 -7.07728 -23.6899 -1099.12 ENERGY: 3447400 6451.7913 12335.0548 5026.6238 216.6451 -113387.6788 1270.6646 1.1516 0.0000 35248.1977 -52837.5498 308.8228 -88085.7475 -52656.6413 309.7344 -11976.8285 -19.0456 457953.8818 6.2873 3.9144 SMD 3447500 -19.1079 -8.91113 -29.4444 0 -0 24.1373 PRESSURE: 3447500 -11525.9 -209.747 163.991 -209.747 -11674.7 -13.5073 136.722 -6.14834 -13548.1 GPRESSURE: 3447500 964.646 40.9921 204.457 210.057 526.165 -150.381 159.85 -105.457 -1196.03 PRESSAVG: 3447500 661.349 41.1627 91.0546 41.1627 430.592 22.7988 72.1137 25.4271 -1141.65 GPRESSAVG: 3447500 659.921 33.3221 100.285 44.5014 439.762 13.3862 72.9768 45.012 -1137.45 ENERGY: 3447500 6483.7319 12234.3360 5053.5644 268.8982 -113509.6788 1448.3021 1.7137 0.0000 35170.4137 -52848.7188 308.1413 -88019.1326 -52664.0339 309.7228 -12249.5656 98.2588 457456.7610 -16.5691 -12.5893 SMD 3447600 -18.8768 -8.8356 -29.4038 0 -0 21.2492 PRESSURE: 3447600 -11799.9 303.908 63.0789 303.908 -11901.1 -118.641 38.4219 -108.348 -13360 GPRESSURE: 3447600 792.848 276.966 145.624 418.002 390.796 17.1067 153.899 -92.0529 -1205.02 PRESSAVG: 3447600 781.291 51.1555 14.5745 51.1555 475.417 43.0169 -9.44732 49.8132 -1262.67 GPRESSAVG: 3447600 787.078 48.7283 7.35004 38.0005 463.808 51.3215 -2.52422 38.8293 -1264.09 ENERGY: 3447600 6363.8258 12324.4096 5019.0853 245.2670 -113391.4922 1348.2368 1.7339 0.0000 35143.7966 -52945.1372 307.9081 -88088.9338 -52756.4073 309.8957 -12353.6558 -7.1238 457018.3221 -1.9879 -4.4027 SMD 3447700 -18.5784 -8.93254 -29.4893 0 -0 27.1165 PRESSURE: 3447700 -12262.7 291.821 -383.98 291.821 -11961.5 144.59 -406.184 156.488 -13339.9 GPRESSURE: 3447700 377.082 124.656 -237.689 52.624 240 43.8289 -80.6882 51.0255 -1301.44 PRESSAVG: 3447700 716.463 218.889 34.8486 218.889 400.233 66.4545 9.9809 77.9748 -1163.51 GPRESSAVG: 3447700 715.166 218.905 33.701 234.431 397.932 71.2488 -8.02871 66.5852 -1169.03 ENERGY: 3447700 6448.7843 12260.0415 5002.4660 245.0575 -113177.1030 1069.6908 1.7809 0.0000 35153.2528 -52996.0292 307.9909 -88149.2819 -52810.0144 308.5985 -12521.3748 -228.1186 457127.6909 -15.6042 -18.6445 SMD 3447800 -18.1418 -8.75371 -29.2666 0 -0 11.5767 PRESSURE: 3447800 -11130.4 254.661 98.9856 254.661 -11513 -45.5821 76.3985 -37.5447 -12513.8 GPRESSURE: 3447800 941.112 227.535 173.59 171.273 400.163 -75.4093 113.757 -42.6491 -587.966 PRESSAVG: 3447800 736.236 70.4165 -5.06144 70.4165 510.031 34.8104 -30.1563 44.8463 -1190.01 GPRESSAVG: 3447800 720.834 75.132 -5.68797 59.5718 513.989 32.6946 -25.7791 53.9947 -1184.25 ENERGY: 3447800 6409.7027 12166.4655 5032.0913 256.7561 -113124.1019 1044.6338 2.6266 0.0000 35153.5772 -53058.2487 307.9938 -88211.8259 -52873.6998 308.5480 -11719.0855 251.1028 456265.4043 18.7528 16.8559 SMD 3447900 -18.442 -8.68778 -29.0374 0 0 -4.41552 PRESSURE: 3447900 -10768.1 206.538 -4.80436 206.538 -11938.4 -77.7124 -23.8101 -67.8503 -13207.8 GPRESSURE: 3447900 1040.34 119.195 -33.4321 137.663 27.821 -90.3717 -41.5986 -39.8427 -1164.34 PRESSAVG: 3447900 695.656 88.8752 70.7552 88.8752 308.381 100.849 49.3433 108.896 -1098.18 GPRESSAVG: 3447900 695.185 85.7344 69.4891 99.8068 317.831 101.234 45.9909 111.249 -1098.23 ENERGY: 3447900 6404.3364 12243.2433 5053.0861 253.3766 -113091.6725 1134.0676 2.9103 0.0000 35025.7528 -52974.8995 306.8739 -88000.6523 -52783.9262 308.0049 -11971.4395 -32.0617 457141.5034 -31.3802 -28.4059 SMD 3448000 -18.6725 -9.03346 -29.2554 0 -0 10.6575 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3448000 -11748.2 368.369 49.0369 368.369 -11752.2 173.446 34.411 190.115 -13845.3 GPRESSURE: 3448000 370.244 220.262 -31.4681 162.42 196.426 49.182 51.5282 35.2317 -1835.92 PRESSAVG: 3448000 763.38 126.268 -18.5283 126.268 350.717 106.745 -36.0773 122.608 -1170.26 GPRESSAVG: 3448000 770.362 134.302 -24.5104 117.068 341.844 96.2392 -34.2986 122.229 -1165.43 TIMING: 3448000 CPU: 80239.1, 0.0233249/step Wall: 80239.1, 0.0233249/step, 16.5347 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3448000 6421.0002 12275.3842 4985.1346 250.8402 -113010.2381 990.6612 2.7339 0.0000 35031.1806 -53053.3032 306.9214 -88084.4838 -52869.3571 308.2407 -12448.5649 -423.0828 457866.7290 -18.7213 -17.7415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3448000 WRITING COORDINATES TO DCD FILE AT STEP 3448000 WRITING COORDINATES TO RESTART FILE AT STEP 3448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3448000 FINISHED WRITING RESTART VELOCITIES SMD 3448100 -18.5777 -8.86457 -29.1751 0 -0 5.01094 PRESSURE: 3448100 -11440.5 533.421 -274.07 533.421 -11643.8 269.067 -278.129 272.394 -13451.4 GPRESSURE: 3448100 678.814 287.235 -112.367 121.113 504.769 166.74 -39.5142 178.012 -1218.52 PRESSAVG: 3448100 708.674 104.057 -77.7689 104.057 462.352 66.0996 -85.1695 76.1337 -1153.63 GPRESSAVG: 3448100 712.251 110.594 -73.3217 108.291 462.876 80.1443 -72.6376 68.6329 -1156.15 ENERGY: 3448100 6368.7968 12111.0460 4974.4546 221.1707 -113272.4419 1174.0440 1.6782 0.0000 35312.8190 -53108.4324 309.3890 -88421.2514 -52914.4376 308.1727 -12178.5437 -11.6461 456278.5031 5.8001 6.3248 SMD 3448200 -18.7464 -8.78796 -29.312 0 -0 14.4502 PRESSURE: 3448200 -11394.5 273.123 -275.307 273.123 -11933.4 394.082 -284.834 391.458 -14144.1 GPRESSURE: 3448200 702.014 168.553 34.8951 120.115 376.586 127.596 -129.469 117.78 -1489.71 PRESSAVG: 3448200 726.513 140.032 50.2546 140.032 490.291 3.14246 40.9637 1.87169 -1284.81 GPRESSAVG: 3448200 727.741 133.963 47.7135 144.881 485.013 -1.6907 39.8305 4.94277 -1283.93 ENERGY: 3448200 6467.7624 12226.3397 5000.7665 241.3509 -113685.0118 1420.9000 1.2857 0.0000 35326.1871 -53000.4195 309.5061 -88326.6066 -52813.5868 309.1412 -12490.6807 -137.0354 456705.4113 -22.6676 -23.7243 LDB: ============= START OF LOAD BALANCING ============== 80288.1 LDB: ============== END OF LOAD BALANCING =============== 80288.1 SMD 3448300 -18.7266 -8.58783 -28.9515 0 0 -10.6666 PRESSURE: 3448300 -11674.3 317.106 89.3425 317.106 -11602.6 206.421 85.5695 194.612 -13959.6 GPRESSURE: 3448300 468.824 124.504 121.717 51.6321 355.702 129.567 -0.323454 66.7291 -1392.07 PRESSAVG: 3448300 811.075 132.023 14.5605 132.023 534.351 31.3743 8.15056 19.324 -1393.69 GPRESSAVG: 3448300 803.23 130.197 16.6976 132.653 541.178 32.6255 -4.92649 18.8104 -1391.84 ENERGY: 3448300 6491.1186 12210.5572 4958.6130 249.8331 -113444.1019 1439.6439 1.4697 0.0000 35091.2181 -53001.6486 307.4474 -88092.8666 -52814.3678 309.2831 -12412.1383 -189.1810 456306.5312 -16.0875 -15.8113 LDB: ============= START OF LOAD BALANCING ============== 80290.5 LDB: TIME 80290.5 LOAD: AVG 1.54641 MAX 1.58423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26143 LDB: TIME 80290.5 LOAD: AVG 1.54641 MAX 1.58423 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26143 LDB: ============== END OF LOAD BALANCING =============== 80290.5 SMD 3448400 -18.3337 -8.6977 -28.9703 0 0 -9.42971 PRESSURE: 3448400 -11137.3 162.964 548.675 162.964 -11226.8 53.2479 536.585 53.3087 -13359.6 GPRESSURE: 3448400 966.604 65.8307 309.706 70.3206 682.843 -47.4646 245.831 0.694739 -1079.19 PRESSAVG: 3448400 722.047 196.696 150.61 196.696 489.313 -43.5005 141.164 -45.3009 -1301.91 GPRESSAVG: 3448400 731.025 198.228 142.893 191.208 484.736 -43.1988 142.393 -39.2218 -1314.21 ENERGY: 3448400 6454.3877 12270.1405 4947.1970 261.0287 -113272.3415 1324.7600 2.1550 0.0000 35056.6462 -52956.0263 307.1445 -88012.6725 -52771.9283 308.4432 -11907.8656 190.0840 456685.3893 -30.1851 -32.8165 SMD 3448500 -18.3972 -8.93568 -28.7867 0 0 -22.2548 PRESSURE: 3448500 -11176.6 73.1521 596.358 73.1521 -11634.7 118.167 575.753 124.987 -13551.6 GPRESSURE: 3448500 1006.31 -104.28 224.572 -115.712 117.867 91.6461 311.523 122.368 -1467.13 PRESSAVG: 3448500 717.67 62.1641 72.9721 62.1641 475.497 -45.4608 60.6786 -39.9699 -1254.97 GPRESSAVG: 3448500 718.219 62.4869 80.5817 67.4627 475.592 -40.587 51.5587 -41.7049 -1248.53 ENERGY: 3448500 6431.9779 12287.8625 5024.2006 248.2262 -113546.2560 1495.5543 2.5229 0.0000 35007.3218 -53048.5897 306.7124 -88055.9116 -52869.5142 308.2184 -12120.9667 -114.3168 457373.7953 -20.5997 -18.2398 SMD 3448600 -19.0722 -8.86213 -29.1344 0 -0 1.83174 PRESSURE: 3448600 -11006.2 275.385 642.953 275.385 -10954.5 -494.111 631.355 -494.198 -13202.6 GPRESSURE: 3448600 804.161 180.085 268.765 112.548 930.487 -128.158 443.563 -219.218 -1157.95 PRESSAVG: 3448600 775.092 52.9909 241.737 52.9909 546.766 -51.8875 225.937 -52.3268 -1222.47 GPRESSAVG: 3448600 768.451 53.5794 234.484 50.1088 548.476 -53.1691 241.931 -56.6454 -1223.11 ENERGY: 3448600 6462.7367 12228.6881 4988.7306 251.2054 -113414.2217 1401.0708 1.6567 0.0000 35087.0721 -52993.0612 307.4111 -88080.1334 -52808.4446 307.9108 -11721.1060 192.2335 457546.5683 33.1278 31.2737 SMD 3448700 -19.4409 -8.98735 -29.4174 0 -0 21.4292 PRESSURE: 3448700 -11577.5 131.261 116.768 131.261 -11993.8 -450.86 94.2482 -445.493 -12975.9 GPRESSURE: 3448700 740.158 99.1319 35.0716 27.1017 352.096 -203.485 -63.8505 -81.6499 -1013.67 PRESSAVG: 3448700 749.218 46.8451 195.192 46.8451 414.95 -74.0137 182.24 -69.8059 -1270.57 GPRESSAVG: 3448700 751.991 38.8882 202.429 47.2528 422.975 -71.0427 187.872 -67.2672 -1271.09 ENERGY: 3448700 6399.0158 12215.9484 4939.8162 258.7047 -113480.8731 1379.6339 1.8289 0.0000 35270.3763 -53015.5488 309.0171 -88285.9251 -52830.8464 308.7586 -12182.3963 26.1932 456583.3724 -35.4680 -32.0412 SMD 3448800 -19.0437 -9.05586 -29.5809 0 -0 32.7182 PRESSURE: 3448800 -10937.3 227.472 -300.176 227.472 -11980.2 178.231 -324.702 182.959 -13425 GPRESSURE: 3448800 1212.64 28.2727 -157.07 244.295 494.209 -91.077 -75.7456 82.2923 -1321.43 PRESSAVG: 3448800 745.858 119.368 110.022 119.368 500.881 49.51 90.2807 55.1431 -1248.41 GPRESSAVG: 3448800 750.504 125.623 114.984 120.651 495.123 48.0616 82.8832 47.7925 -1246.15 ENERGY: 3448800 6496.8498 12320.7871 4965.2505 249.2364 -113416.0433 1243.1480 2.1919 0.0000 35246.0245 -52892.5551 308.8037 -88138.5796 -52707.5329 309.2465 -12114.1631 128.4743 456655.5398 -0.5571 -0.1760 SMD 3448900 -18.47 -8.91309 -29.2982 0 -0 13.0034 PRESSURE: 3448900 -11186.3 22.5178 -133.911 22.5178 -12415.8 145.331 -161.553 154.883 -13569.6 GPRESSURE: 3448900 747.943 39.5299 80.6426 173.916 -193.813 11.8446 -23.9345 119.748 -1385.52 PRESSAVG: 3448900 888.163 21.996 138.906 21.996 480.603 99.1498 111.744 105.305 -1341.15 GPRESSAVG: 3448900 882.55 22.5203 132.393 22.6058 470.784 85.2203 114.278 113.933 -1338.6 ENERGY: 3448900 6493.0445 12276.7524 5054.6712 248.1128 -113380.6147 1440.7410 3.0749 0.0000 34987.8412 -52876.3768 306.5417 -87864.2180 -52691.5179 309.6958 -12390.5719 -277.1288 457738.0184 9.2068 4.9102 SMD 3449000 -18.4687 -8.80302 -29.2426 0 -0 9.07133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3449000 -11055.9 205.015 59.3983 205.015 -11766.8 -400.126 22.0257 -393.543 -13257.6 GPRESSURE: 3449000 996.845 32.8246 120.025 105.033 668.929 -212.959 23.9114 -147.24 -914.003 PRESSAVG: 3449000 883.959 37.1187 148.249 37.1187 320.187 -11.7515 113.969 1.52099 -1274.31 GPRESSAVG: 3449000 880.293 38.7398 150.476 26.1984 329.365 1.86094 102.855 1.54118 -1271.93 TIMING: 3449000 CPU: 80262.4, 0.0232841/step Wall: 80262.4, 0.0232841/step, 16.4994 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3449000 6467.2418 12286.9575 4922.2210 239.7385 -113572.4164 1588.9019 3.9550 0.0000 35199.4507 -52863.9499 308.3957 -88063.4006 -52679.9082 309.3624 -12026.7666 250.5904 457955.7601 -23.3873 -20.7583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3449000 WRITING COORDINATES TO DCD FILE AT STEP 3449000 WRITING COORDINATES TO RESTART FILE AT STEP 3449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3449000 FINISHED WRITING RESTART VELOCITIES SMD 3449100 -18.4028 -9.23876 -29.4265 0 -0 21.7808 PRESSURE: 3449100 -11999.7 70.2995 129.128 70.2995 -12030.2 -73.6088 108.237 -66.6112 -13638.1 GPRESSURE: 3449100 299.629 151.721 10.5074 190.369 -169.667 54.2269 8.77193 -177.982 -1493.04 PRESSAVG: 3449100 793.32 71.3916 72.1246 71.3916 399.676 -36.923 42.5266 -30.6971 -1136.9 GPRESSAVG: 3449100 799.013 58.0253 60.3892 84.9305 396.893 -27.2923 45.0827 -38.6351 -1137.5 ENERGY: 3449100 6471.3225 12250.3207 4975.9656 249.8875 -113103.6558 1197.6917 1.9638 0.0000 35182.3775 -52774.1265 308.2461 -87956.5040 -52592.2933 309.9814 -12555.9767 -454.3588 457394.1797 18.7001 19.4697 SMD 3449200 -18.4211 -9.19311 -29.0954 0 0 -1.29331 PRESSURE: 3449200 -10685.5 -72.6639 -20.0062 -72.6639 -11929.9 -36.392 -37.8622 -36.0246 -13438.3 GPRESSURE: 3449200 1125.22 -152.995 -55.5409 -257.899 -113.732 2.51846 -45.9008 -155.038 -1548.69 PRESSAVG: 3449200 819.114 79.1985 77.7968 79.1985 385.337 94.3312 60.3306 98.7267 -1202.48 GPRESSAVG: 3449200 817.155 83.3905 86.2011 65.9539 381.193 85.0096 68.7844 107.055 -1208.03 ENERGY: 3449200 6452.5834 12280.6057 5024.1407 231.3378 -113266.1363 1202.0233 1.6689 0.0000 35404.7716 -52669.0049 310.1946 -88073.7765 -52479.9076 310.4296 -12017.9178 -179.0683 456721.0904 0.6580 -3.2279 SMD 3449300 -18.3179 -9.19119 -29.1818 0 -0 4.63945 PRESSURE: 3449300 -11339.9 -294.727 55.4698 -294.727 -11886.8 -266.031 26.266 -264.315 -13458.9 GPRESSURE: 3449300 705.761 -229.332 -19.9388 -129.09 225.4 -74.1545 -31.5591 -47.2137 -1260.93 PRESSAVG: 3449300 897.595 -1.91436 44.6873 -1.91436 352.283 27.9683 25.1498 28.8662 -1214.95 GPRESSAVG: 3449300 908.536 -1.78086 48.1444 6.19649 361.471 27.6706 18.3493 31.9422 -1214.62 ENERGY: 3449300 6508.9816 12223.4184 5008.9046 248.0145 -113267.2458 1049.0901 1.8016 0.0000 35456.2210 -52770.8139 310.6454 -88227.0350 -52581.7411 311.0840 -12228.5753 -109.9227 455883.1001 11.6424 18.4615 SMD 3449400 -18.4631 -9.0488 -29.4248 0 -0 21.4569 PRESSURE: 3449400 -12043.8 -325.298 -110.285 -325.298 -12315 13.263 -136.131 10.3399 -13042.3 GPRESSURE: 3449400 204.309 -218.906 -156.001 -92.7061 -86.2802 64.2588 -220.625 -79.8751 -1283.02 PRESSAVG: 3449400 749.712 3.08676 100.012 3.08676 336.877 -5.16156 73.6742 -2.49499 -1129.93 GPRESSAVG: 3449400 741.124 3.25946 99.5229 2.86715 343.46 -3.86354 78.2952 -2.61141 -1135.44 ENERGY: 3449400 6353.8018 12219.0655 5021.1418 252.7574 -113158.3958 1103.2609 2.3479 0.0000 35339.9514 -52866.0689 309.6267 -88206.0203 -52670.9417 309.8453 -12467.0243 -388.3313 456859.2591 -14.4465 -16.9510 SMD 3449500 -18.2347 -9.47732 -29.1602 0 -0 3.0027 PRESSURE: 3449500 -11210.5 -3.34805 -123.391 -3.34805 -11463.1 -308.991 -137.29 -298.516 -12955 GPRESSURE: 3449500 939.302 107.094 199.999 22.5348 739.176 -312.175 14.6683 -196.97 -865.056 PRESSAVG: 3449500 693.007 -24.9019 29.5527 -24.9019 468.36 -72.6819 12.0747 -66.7034 -1140.86 GPRESSAVG: 3449500 686.431 -12.6885 27.1293 -25.8975 465.026 -74.7234 14.5649 -82.5531 -1135.67 ENERGY: 3449500 6439.3843 12236.1199 4965.4798 240.2458 -113140.3684 1066.5071 1.4073 0.0000 35299.6863 -52891.5378 309.2739 -88191.2241 -52705.6848 309.3824 -11876.1915 271.1408 456070.8518 6.8348 5.2615 SMD 3449600 -18.5901 -9.3001 -29.0944 0 0 -1.63974 PRESSURE: 3449600 -11509.6 212.79 -209.754 212.79 -12109.6 194.03 -222.141 202.598 -13665.2 GPRESSURE: 3449600 660.953 170.463 28.9474 159.137 541.653 -5.63791 -57.3509 140.201 -1255.09 PRESSAVG: 3449600 691.43 5.92042 -5.13821 5.92042 431.98 19.0534 -15.9542 24.1648 -1107.19 GPRESSAVG: 3449600 703.475 -5.70871 1.30578 8.27153 432.493 14.9896 -27.5718 35.9086 -1110.84 ENERGY: 3449600 6413.6280 12195.3241 5042.7563 224.9785 -113195.3338 1170.4452 0.9736 0.0000 35211.7647 -52935.4633 308.5036 -88147.2281 -52751.7201 309.3270 -12428.1511 -17.4935 455154.9419 5.4074 8.3755 SMD 3449700 -18.5709 -9.21719 -28.912 0 0 -14.3836 PRESSURE: 3449700 -11264 5.56235 -174.299 5.56235 -11770.3 -180.374 -194.925 -172.747 -12806.1 GPRESSURE: 3449700 835.551 -59.5459 -163.473 30.0173 519.591 -166.761 -23.1682 -224.249 -870.756 PRESSAVG: 3449700 635.116 150.61 67.0764 150.61 389.375 -27.8831 48.3689 -19.8108 -1031.25 GPRESSAVG: 3449700 634.128 147.833 65.9471 158.886 378.229 -24.961 54.0919 -21.9393 -1026.16 ENERGY: 3449700 6423.1916 12259.9018 5024.1454 218.4293 -112998.0734 926.1503 1.3831 0.0000 35239.6444 -52905.2275 308.7478 -88144.8718 -52724.1816 308.8779 -11946.7627 161.4622 455355.6214 -2.2535 -4.5993 SMD 3449800 -18.096 -9.09863 -29.0543 0 0 -4.56253 PRESSURE: 3449800 -11836.1 -45.1753 -198.038 -45.1753 -12246.7 -73.7009 -204.362 -58.2008 -13274.1 GPRESSURE: 3449800 442.667 -90.5439 -133.785 5.93765 5.1941 137.201 -45.3903 174.294 -1342.2 PRESSAVG: 3449800 646.239 60.3253 11.0116 60.3253 333.2 -69.7195 -1.87624 -60.4489 -1028.31 GPRESSAVG: 3449800 643.714 65.9809 4.67039 44.068 344.598 -67.8905 7.42862 -55.2846 -1031.74 ENERGY: 3449800 6346.9031 12301.6192 5008.8291 229.6899 -112987.2144 957.9549 1.5490 0.0000 35181.4762 -52959.1930 308.2382 -88140.6692 -52777.9969 309.0273 -12452.3070 -298.1138 457205.9553 -16.2893 -14.4758 SMD 3449900 -18.1368 -9.37882 -29.5885 0 -0 32.4836 PRESSURE: 3449900 -11382.5 -182.12 27.0748 -182.12 -12375.4 -75.1254 22.3095 -77.2169 -13526.2 GPRESSURE: 3449900 777.28 -36.6209 189.14 -158.64 -188.968 9.27765 256.391 194.626 -1498 PRESSAVG: 3449900 802.487 69.4868 109.83 69.4868 190.569 -20.3652 103.965 -10.8191 -976.745 GPRESSAVG: 3449900 806.402 68.6587 116.28 64.0339 190.771 -21.5333 93.0632 -14.4068 -974.02 ENERGY: 3449900 6376.8765 12259.8580 5027.4769 245.9979 -112990.5988 1093.1281 1.7339 0.0000 34955.7211 -53029.8064 306.2603 -87985.5275 -52843.7719 308.2156 -12428.0389 -303.2286 456836.2527 5.4371 7.7177 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3450000 -17.7485 -9.78123 -29.6307 0 -0 35.3451 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3450000 -11269.9 34.2222 55.4125 34.2222 -12332.8 124.827 49.6057 123.569 -12848.1 GPRESSURE: 3450000 956.737 70.3095 87.3627 -66.1374 332.067 53.0581 -10.3208 132.483 -971.943 PRESSAVG: 3450000 805.729 62.5333 49.087 62.5333 155.134 -75.3982 45.077 -75.3485 -963.178 GPRESSAVG: 3450000 792.613 70.8131 44.973 75.9735 152.902 -73.5803 48.8103 -74.8657 -960.028 TIMING: 3450000 CPU: 80285.6, 0.0232438/step Wall: 80285.6, 0.0232438/step, 16.4644 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3450000 6344.1557 12262.9789 5036.5981 239.2815 -113219.3489 1265.2099 1.9024 0.0000 35054.4089 -53014.8137 307.1249 -88069.2225 -52825.3648 307.8181 -12150.2991 105.6205 456424.5767 -0.7716 -4.8378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3450000 WRITING COORDINATES TO DCD FILE AT STEP 3450000 WRITING COORDINATES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART VELOCITIES SMD 3450100 -18.0924 -9.26179 -29.2958 0 -0 12.0065 PRESSURE: 3450100 -10694.1 346.927 160.811 346.927 -11967.5 161.512 159.825 158.125 -12735.1 GPRESSURE: 3450100 1608.1 70.6924 105.146 -54.9504 876.22 73.3438 24.0827 104.908 -596.046 PRESSAVG: 3450100 719.096 32.2974 163.888 32.2974 306.179 -40.7622 164.091 -43.9306 -1043.84 GPRESSAVG: 3450100 723.804 26.7669 156.63 30.051 307.258 -54.1285 159.062 -40.9405 -1052.06 ENERGY: 3450100 6376.6602 12171.6569 5031.8410 237.9982 -113633.4340 1547.9432 1.9598 0.0000 35260.3484 -53005.0263 308.9292 -88265.3747 -52822.5693 309.3213 -11798.9112 629.4263 454544.7412 -6.1886 -7.0007 SMD 3450200 -18.3465 -9.04789 -29.084 0 0 -2.78064 PRESSURE: 3450200 -12106.2 63.9997 -28.1979 63.9997 -12416.6 13.2675 -23.1583 10.701 -13976.4 GPRESSURE: 3450200 67.9878 -135.693 -109.186 -173.24 -103.173 -83.2719 -128.054 -195.857 -1836.44 PRESSAVG: 3450200 861.275 -1.50424 118.839 -1.50424 212.708 -19.9183 122.295 -22.2916 -1084.9 GPRESSAVG: 3450200 853.778 3.34852 121.934 -3.31504 209.487 -19.003 127.359 -24.267 -1079.46 ENERGY: 3450200 6448.7990 12109.8035 5040.8055 247.1750 -113165.9298 1045.4684 1.9776 0.0000 35321.7990 -52950.1020 309.4676 -88271.9010 -52764.4515 309.1125 -12833.0794 -623.8759 455501.9807 -3.6376 -5.3984 SMD 3450300 -18.1222 -9.42151 -29.0905 0 0 -2.3998 PRESSURE: 3450300 -11324.3 349.838 200.36 349.838 -11704.6 109.584 196.583 110.123 -13505.2 GPRESSURE: 3450300 838.576 210.662 33.8525 213.317 435.096 -87.3108 -44.9851 175.822 -1258.16 PRESSAVG: 3450300 760.442 45.8714 120.159 45.8714 376.919 -81.6766 117.311 -85.3956 -985.473 GPRESSAVG: 3450300 761.35 46.2762 120.602 49.1146 376.968 -87.4449 118.491 -81.7009 -990.561 ENERGY: 3450300 6303.2535 12276.9329 4981.1242 242.4099 -112854.8620 1030.6234 2.2895 0.0000 35091.1465 -52927.0821 307.4468 -88018.2286 -52736.2220 308.9996 -12178.0402 5.1705 456892.7164 50.6294 49.2523 SMD 3450400 -17.8314 -9.29336 -29.2324 0 -0 7.39008 PRESSURE: 3450400 -11336.6 -65.9346 -104.281 -65.9346 -11301.3 -192.506 -111.788 -191.711 -12763 GPRESSURE: 3450400 1130.19 10.8419 -203.268 -161.206 954.102 -147.136 -57.9561 -213.577 -777.978 PRESSAVG: 3450400 749.794 59.3186 124.188 59.3186 426.155 -55.2586 122.265 -53.2239 -1177.63 GPRESSAVG: 3450400 749.76 67.0929 116.664 61.9037 425.365 -38.5988 133.386 -58.7665 -1170.89 ENERGY: 3450400 6345.0387 12282.8574 4998.7638 244.6053 -113377.3180 1398.7059 3.9404 0.0000 35291.9876 -52811.4189 309.2064 -88103.4066 -52621.6414 309.2046 -11800.2788 435.4368 456502.5659 -0.5595 1.4115 SMD 3450500 -18.0529 -9.11855 -29.0621 0 0 -4.50946 PRESSURE: 3450500 -11486 119.131 178.264 119.131 -11609.3 -276.803 169.93 -275.162 -12561.2 GPRESSURE: 3450500 662.297 83.0847 104.751 -134.286 413.017 17.3765 -0.411657 54.3245 -1079.83 PRESSAVG: 3450500 751.621 31.7505 144.677 31.7505 351.79 -144.526 138.282 -142.993 -1209.21 GPRESSAVG: 3450500 756.867 25.639 152.769 34.9656 355 -141.208 135.354 -140.202 -1218.17 ENERGY: 3450500 6357.5789 12232.7163 4984.9168 240.7621 -113171.3231 1218.0783 2.4882 0.0000 35244.1145 -52890.6681 308.7870 -88134.7825 -52699.7172 308.9100 -11885.4987 -1.5048 457121.6615 -35.2660 -35.4357 SMD 3450600 -18.265 -9.05957 -29.1139 0 0 -0.982641 PRESSURE: 3450600 -11222.7 80.2574 -24.5633 80.2574 -11895.2 -524.911 -39.3566 -519.391 -13189.4 GPRESSURE: 3450600 742.176 53.3582 57.0934 101.034 473.871 -260.678 21.7367 -247.156 -1581.62 PRESSAVG: 3450600 805.965 80.3352 -2.97329 80.3352 411.545 -32.6687 -15.0756 -31.4695 -1132.36 GPRESSAVG: 3450600 804.012 73.2037 7.21862 73.9872 409.613 -39.8919 -24.8387 -32.3266 -1130.8 ENERGY: 3450600 6356.6152 12207.5730 5019.1783 270.5414 -113161.0155 1159.4464 1.5773 0.0000 35302.3312 -52843.7527 309.2971 -88146.0839 -52662.6187 309.0769 -12102.4580 -121.8573 457560.6939 28.3819 27.6080 SMD 3450700 -18.6319 -9.36103 -28.924 0 0 -14.2452 PRESSURE: 3450700 -11246 -115.912 -163.058 -115.912 -12089.4 -590.599 -160.456 -580.779 -13274 GPRESSURE: 3450700 867.919 -80.2431 -173.754 2.278 335.889 -308.958 -160.636 -353.362 -1327.7 PRESSAVG: 3450700 775.142 43.4284 -41.2726 43.4284 276.173 -109.348 -45.3479 -100.541 -1090.92 GPRESSAVG: 3450700 784.149 36.1698 -44.0546 39.6171 277.489 -108.519 -43.8884 -91.4982 -1086.5 ENERGY: 3450700 6321.9680 12231.2583 5055.4753 245.8480 -113227.8616 1241.9470 1.9156 0.0000 35247.8736 -52881.5757 308.8199 -88129.4493 -52693.2107 309.2093 -12203.1372 -41.2980 457351.2460 -13.2008 -8.2859 SMD 3450800 -19.2969 -9.5106 -29.2248 0 -0 6.58474 PRESSURE: 3450800 -11304 -240.949 -125.944 -240.949 -12119.4 406.856 -120.046 415.901 -12842.4 GPRESSURE: 3450800 908.925 -124.958 -133.113 -167.349 299.55 368.098 -0.225852 264.551 -788.353 PRESSAVG: 3450800 906.729 65.5288 34.403 65.5288 239.146 -93.5393 36.7475 -82.4783 -1086.54 GPRESSAVG: 3450800 900.918 73.31 29.7814 62.9135 233.11 -87.2118 36.6473 -93.6042 -1079.26 ENERGY: 3450800 6374.3299 12224.8128 5002.0264 244.3986 -113548.9224 1506.7406 3.5450 0.0000 35202.4528 -52990.6162 308.4220 -88193.0689 -52806.3390 308.9722 -12088.5887 140.0406 456771.5485 19.7793 18.2552 SMD 3450900 -18.9134 -9.70037 -28.9582 0 0 -12.0076 PRESSURE: 3450900 -11485.7 110.97 82.5478 110.97 -12308.7 282.682 93.0197 284.519 -13409.5 GPRESSURE: 3450900 964.768 124.151 -30.8473 -0.540084 -45.6072 -130.273 -4.55512 5.84955 -1131.6 PRESSAVG: 3450900 805.661 77.6659 50.2685 77.6659 337.926 -96.3181 58.6636 -93.8013 -1075.88 GPRESSAVG: 3450900 807.22 75.2209 45.1225 75.5754 336.858 -108.549 67.9089 -99.6245 -1083.75 ENERGY: 3450900 6428.2941 12197.9252 5019.4493 246.3385 -113555.6012 1372.1512 2.2921 0.0000 35301.6488 -52987.5020 309.2911 -88289.1508 -52802.3561 308.6896 -12401.3211 -70.8135 457227.6750 22.5699 20.1087 SMD 3451000 -18.8246 -10.0822 -29.2375 0 -0 7.33195 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3451000 -11328.2 45.081 -290.628 45.081 -12099.8 -390.852 -289.731 -393.471 -13055.2 GPRESSURE: 3451000 976.693 148.944 -162.146 3.52656 329.968 -300.537 -156.655 -138.549 -1087.53 PRESSAVG: 3451000 836.109 90.9453 66.2247 90.9453 282.342 -100.305 75.0954 -104.248 -1111.24 GPRESSAVG: 3451000 836.634 84.3054 63.5015 91.4427 287.507 -104.18 77.4331 -97.0333 -1108.98 TIMING: 3451000 CPU: 80308.9, 0.0232827/step Wall: 80308.9, 0.0232827/step, 16.4855 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3451000 6436.1966 12129.9914 4966.8169 244.3091 -113213.4019 1163.9546 2.1568 0.0000 35330.3896 -52939.5868 309.5429 -88269.9765 -52756.9277 309.6791 -12161.0733 73.0444 456591.6616 2.4040 5.0543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3451000 WRITING COORDINATES TO DCD FILE AT STEP 3451000 WRITING COORDINATES TO RESTART FILE AT STEP 3451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3451000 FINISHED WRITING RESTART VELOCITIES SMD 3451100 -19.2722 -10.07 -29.1286 0 0 -0.308357 PRESSURE: 3451100 -11212.1 -1.48248 152.776 -1.48248 -12669.8 176.839 138.789 173.031 -12953.2 GPRESSURE: 3451100 975.285 57.7509 -35.8665 2.99758 -15.3072 234.223 228.68 160.395 -715.836 PRESSAVG: 3451100 830.212 22.9542 51.2145 22.9542 205.858 23.2501 45.9323 20.703 -991.685 GPRESSAVG: 3451100 827.822 22.996 50.1937 32.8676 204.424 34.0274 47.9844 18.5445 -989.034 ENERGY: 3451100 6356.2077 12062.2284 5026.5028 250.8949 -113206.9274 1252.2301 2.3009 0.0000 35294.5895 -52961.9732 309.2292 -88256.5627 -52773.0211 309.5593 -12278.3930 81.3806 456160.1241 14.7948 14.4038 SMD 3451200 -19.0843 -9.83448 -28.9373 0 0 -13.6675 PRESSURE: 3451200 -10867.8 284.053 309.001 284.053 -12336.1 419.892 306.796 422.344 -13089.2 GPRESSURE: 3451200 1028.65 31.7779 223.666 91.7918 138.714 381.72 246.37 308.465 -1025.12 PRESSAVG: 3451200 933.853 -46.2793 76.4438 -46.2793 196.191 -71.8368 70.0674 -73.4759 -1092.51 GPRESSAVG: 3451200 924.756 -46.6037 87.948 -40.8872 195.329 -70.9185 61.3319 -73.2541 -1101.76 ENERGY: 3451200 6434.7584 12221.9290 4942.1280 257.3436 -113141.4345 1140.2326 3.1026 0.0000 35198.2414 -52943.6990 308.3851 -88141.9404 -52766.6418 309.1124 -12097.7077 47.4144 456825.0716 12.5126 6.1088 SMD 3451300 -18.7569 -9.51194 -28.8259 0 0 -21.4774 PRESSURE: 3451300 -11545.3 109.733 -13.3145 109.733 -11575.3 -153.355 -4.51123 -140.794 -13567.5 GPRESSURE: 3451300 477.883 -141.49 -4.67209 -109.886 35.6033 -337.593 7.54269 43.8757 -1321.38 PRESSAVG: 3451300 832.612 -75.0134 140.347 -75.0134 357.233 -47.397 144.741 -40.4163 -1133.32 GPRESSAVG: 3451300 836.249 -63.7705 141.198 -87.901 352.105 -48.9993 148.474 -39.8327 -1131.29 ENERGY: 3451300 6344.2221 12217.3529 4930.2707 251.3923 -112852.5616 1008.7975 2.7766 0.0000 35188.5792 -52909.1703 308.3004 -88097.7495 -52718.5620 309.1882 -12229.3502 -269.2994 456802.1006 18.8405 19.0201 SMD 3451400 -18.5308 -9.63503 -28.9037 0 0 -16.1369 PRESSURE: 3451400 -11919.9 -206.233 134.605 -206.233 -11858.8 -82.5325 133.959 -72.2686 -13167.1 GPRESSURE: 3451400 275.875 -288.294 79.8387 -102.827 258.107 -108.315 156.299 -202.495 -1195.73 PRESSAVG: 3451400 797.39 -58.993 80.9175 -58.993 401.358 92.6481 85.7105 105.049 -1181.41 GPRESSAVG: 3451400 811.904 -53.1457 67.1491 -56.2717 403.722 107.803 86.5792 107.486 -1181.99 ENERGY: 3451400 6374.8501 12191.5557 4968.5192 246.7960 -113185.7245 1127.4735 4.7144 0.0000 35342.1484 -52929.6671 309.6459 -88271.8156 -52738.2840 309.2532 -12315.2868 -220.5837 456395.1971 5.7790 11.2132 SMD 3451500 -18.8502 -9.87311 -29.5164 0 -0 26.36 PRESSURE: 3451500 -11547.7 -130.559 422.051 -130.559 -11839.4 533.384 422.194 542.156 -13916 GPRESSURE: 3451500 482.569 -183.005 154.346 -187.806 399.838 181.29 368.647 401.713 -1659.09 PRESSAVG: 3451500 763.65 74.9959 171.784 74.9959 419.767 133.366 171.748 142.348 -1170.35 GPRESSAVG: 3451500 756.988 65.2955 187.643 78.7612 428.139 119.401 157.464 141.239 -1163.75 ENERGY: 3451500 6337.4529 12055.0808 5019.3730 249.6632 -113158.1148 1182.6001 3.8166 0.0000 35324.8502 -52985.2780 309.4944 -88310.1282 -52793.1192 308.9413 -12434.3808 -258.8951 456380.5294 4.3563 7.1251 SMD 3451600 -18.735 -9.9486 -30.1318 0 -0 69.0483 PRESSURE: 3451600 -11411 139.04 189.71 139.04 -11737.9 51.4422 186.762 51.8414 -13954.8 GPRESSURE: 3451600 707.137 32.1093 -39.1561 0.0238686 373.997 -163.169 -42.3334 5.94313 -1595.53 PRESSAVG: 3451600 736.259 -36.9798 14.1768 -36.9798 564.335 91.4488 12.9663 96.2991 -1211.6 GPRESSAVG: 3451600 739.373 -35.4688 13.8185 -32.7814 550.98 90.9311 18.0393 90.6898 -1210.62 ENERGY: 3451600 6390.1344 12294.5884 4938.4341 215.3250 -113040.0687 998.7583 3.2569 0.0000 35283.3390 -52916.2326 309.1307 -88199.5716 -52732.3178 309.4635 -12367.9198 -171.4659 457103.9097 29.6658 26.5789 SMD 3451700 -18.8967 -9.44506 -29.7383 0 -0 41.6407 PRESSURE: 3451700 -10846.9 -275.726 -42.4416 -275.726 -11747.2 239.198 -57.5495 247.245 -13241.6 GPRESSURE: 3451700 1291.09 -275.453 -118.946 -197.507 443.929 183.494 -191.403 190.396 -1073.14 PRESSAVG: 3451700 748.412 -110.931 88.7902 -110.931 439.336 127.202 78.6847 131.793 -1217.93 GPRESSAVG: 3451700 742.969 -104.197 86.829 -119.565 445.894 125.866 72.4534 133.223 -1220.08 ENERGY: 3451700 6399.5246 12320.3778 5050.7661 252.2822 -113112.5713 1274.8679 3.7758 0.0000 34870.0621 -52940.9147 305.5098 -87810.9768 -52762.1175 308.1685 -11945.2191 220.6266 456693.0230 -10.0594 -10.4053 SMD 3451800 -18.9843 -9.18159 -29.3172 0 -0 12.3128 PRESSURE: 3451800 -11422 -46.5587 -365.126 -46.5587 -11562.8 157.289 -392.675 171.272 -13446.4 GPRESSURE: 3451800 726.913 103.316 -146.477 108.68 404.051 116.672 -355.17 202.24 -1411.3 PRESSAVG: 3451800 701.381 -19.8456 77.4498 -19.8456 483.059 68.2425 53.477 78.2843 -1106.76 GPRESSAVG: 3451800 703.718 -23.1762 63.9813 -6.59538 481.598 69.4595 69.6174 77.7623 -1110.19 ENERGY: 3451800 6421.1488 12162.7026 4991.8968 241.7239 -113332.1906 1205.2047 5.6432 0.0000 35311.9324 -52991.9384 309.3812 -88303.8708 -52810.0247 308.1025 -12143.6970 -93.4454 456279.5133 25.8928 25.0425 SMD 3451900 -18.6231 -9.12169 -29.1384 0 0 -0.180024 PRESSURE: 3451900 -10878.9 -87.7082 17.0208 -87.7082 -11333.7 260.876 -9.97801 268.809 -12984.2 GPRESSURE: 3451900 1209.81 135.266 191.511 14.2912 330.685 123.864 -91.6071 243.099 -1220.49 PRESSAVG: 3451900 862.756 26.0773 13.7721 26.0773 390.914 27.1559 -15.0075 42.7825 -1216.21 GPRESSAVG: 3451900 855.105 18.4267 23.5664 19.1871 387.563 37.7186 -28.7234 52.8471 -1214.84 ENERGY: 3451900 6334.5796 12258.7153 5020.9668 259.6120 -113072.7631 1164.7148 4.5992 0.0000 35077.6227 -52951.9528 307.3283 -88029.5755 -52767.7197 308.6795 -11732.2333 106.6663 456117.9755 12.4858 9.2776 SMD 3452000 -18.4309 -9.18912 -29.4935 0 -0 24.4253 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3452000 -11607.2 43.9996 -155.006 43.9996 -11288.9 -176.125 -169.582 -170.712 -13240 GPRESSURE: 3452000 564.844 -46.4745 -11.1625 12.7217 679.112 -238.705 -256.869 -140.472 -1169.35 PRESSAVG: 3452000 851.353 131.34 22.7976 131.34 366.232 -2.18585 -0.501775 5.67384 -1358.67 GPRESSAVG: 3452000 859.16 138.362 26.4674 125.445 380.042 -10.0662 4.77111 0.722743 -1358.74 TIMING: 3452000 CPU: 80332.2, 0.0232736/step Wall: 80332.2, 0.0232736/step, 16.4725 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3452000 6363.2919 12218.9689 5046.4304 236.1929 -113163.8713 1198.0474 4.3852 0.0000 35187.0138 -52909.5409 308.2867 -88096.5547 -52724.6789 309.4345 -12045.3703 24.8703 455938.6419 -47.0274 -39.8466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3452000 WRITING COORDINATES TO DCD FILE AT STEP 3452000 WRITING COORDINATES TO RESTART FILE AT STEP 3452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3452000 FINISHED WRITING RESTART VELOCITIES SMD 3452100 -18.4432 -9.23344 -29.334 0 -0 13.2717 PRESSURE: 3452100 -11184.3 -59.6934 -85.8051 -59.6934 -11544.8 148.979 -95.0079 153.513 -13271 GPRESSURE: 3452100 968.235 -114.64 38.2259 -121.209 650.397 38.4051 -176.449 123.835 -889.518 PRESSAVG: 3452100 838.104 13.6867 89.251 13.6867 457.032 4.11197 76.9457 11.8736 -1319.59 GPRESSAVG: 3452100 838.854 9.85808 85.4858 4.09732 458.762 5.17823 82.1784 19.3045 -1316.61 ENERGY: 3452100 6493.2641 12082.5405 5003.1769 239.8899 -113230.4826 1187.6932 2.6976 0.0000 35290.8869 -52930.3334 309.1968 -88221.2204 -52751.5144 309.3223 -12000.0091 243.0379 455856.7528 -8.1510 -6.3306 SMD 3452200 -18.889 -9.29766 -29.2313 0 -0 6.06406 PRESSURE: 3452200 -11709.7 309.001 127.038 309.001 -12669.4 151.028 111.051 155.023 -13691.4 GPRESSURE: 3452200 469.885 159.614 141.859 60.0947 -302.561 133.807 17.9408 122.828 -1559.42 PRESSAVG: 3452200 828.472 39.1752 89.8607 39.1752 366.722 128.375 77.8901 133.301 -1093.05 GPRESSAVG: 3452200 826.634 46.6371 93.634 40.8207 358.556 118.855 77.4048 134.801 -1097.94 ENERGY: 3452200 6510.2627 12251.1363 5036.5937 247.7085 -113158.7107 1006.6015 3.5027 0.0000 35132.5554 -52970.3498 307.8096 -88102.9052 -52787.7209 308.8659 -12690.1774 -464.0331 457009.9205 34.0463 29.0820 LDB: ============= START OF LOAD BALANCING ============== 80381.3 LDB: ============== END OF LOAD BALANCING =============== 80381.3 SMD 3452300 -19.1464 -9.30319 -29.1794 0 -0 2.39115 PRESSURE: 3452300 -10904.8 165.03 78.8658 165.03 -12157.1 302.041 53.6345 306.336 -12791.6 GPRESSURE: 3452300 1298.94 -27.03 20.0892 76.0227 351.475 282.75 -56.2436 277.41 -792.117 PRESSAVG: 3452300 851.209 -106.732 41.9628 -106.732 288.453 50.355 18.7265 56.0367 -1128.59 GPRESSAVG: 3452300 850.105 -102.454 46.6518 -97.2795 285.161 51.4965 3.19256 44.9503 -1128.08 ENERGY: 3452300 6425.0741 12430.5410 4990.2809 239.3979 -113470.0346 1529.7343 3.0069 0.0000 34863.9022 -52988.0972 305.4558 -87851.9995 -52810.7813 308.8196 -11951.1894 286.1012 456747.8513 3.6920 2.3967 LDB: ============= START OF LOAD BALANCING ============== 80383.6 LDB: TIME 80383.6 LOAD: AVG 1.54835 MAX 1.61747 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26612 LDB: TIME 80383.6 LOAD: AVG 1.54835 MAX 1.61747 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26612 LDB: ============== END OF LOAD BALANCING =============== 80383.6 SMD 3452400 -18.8903 -9.36679 -29.6137 0 -0 32.4963 PRESSURE: 3452400 -11393.9 -101.592 69.3174 -101.592 -12528.5 -3.77608 42.6469 -9.22909 -12845.6 GPRESSURE: 3452400 917.399 84.0252 -21.1622 42.4429 79.3553 -27.8661 164.364 24.0093 -873.129 PRESSAVG: 3452400 869.141 -13.2508 -61.1331 -13.2508 144.687 14.6213 -87.6988 12.3259 -1014.46 GPRESSAVG: 3452400 875.669 -31.6376 -62.9141 -11.8076 158.328 14.499 -90.2411 11.2753 -1025.41 ENERGY: 3452400 6374.1422 12280.1331 5030.0733 233.5828 -113228.6655 1276.1649 3.4240 0.0000 34906.0328 -53125.1124 305.8250 -88031.1453 -52939.9968 308.1350 -12255.9732 41.2084 457224.2210 -0.2116 2.8614 SMD 3452500 -18.7029 -9.55311 -29.6363 0 -0 33.9968 PRESSURE: 3452500 -11444.8 -208.714 237.589 -208.714 -11816.9 -19.2667 217.216 -26.3767 -13038.9 GPRESSURE: 3452500 891.612 64.4222 155.502 -126.423 669.302 -83.0105 307.359 -99.6498 -855.531 PRESSAVG: 3452500 798.91 -46.8798 80.5824 -46.8798 207.909 74.5571 56.2051 68.6642 -996.383 GPRESSAVG: 3452500 792.308 -38.1879 81.8445 -44.0567 197.599 73.1178 63.7059 78.8226 -986.115 ENERGY: 3452500 6375.1263 12182.9784 5007.0421 250.3032 -113450.7282 1490.9965 3.6036 0.0000 35055.8552 -53084.8228 307.1376 -88140.6780 -52898.9968 308.1334 -12100.2084 235.1278 456999.2889 3.4786 1.2639 SMD 3452600 -18.5467 -9.21523 -29.6215 0 -0 32.8987 PRESSURE: 3452600 -11477.8 -30.571 -202.475 -30.571 -12232.3 -8.58982 -209.023 -19.6816 -12596.3 GPRESSURE: 3452600 789.172 65.1431 -35.1765 16.425 368.182 -14.8932 28.1019 18.1233 -774.95 PRESSAVG: 3452600 794.311 33.3664 148.951 33.3664 311.323 129.89 135.056 117.415 -1137.15 GPRESSAVG: 3452600 791.138 28.2831 142.95 36.0727 307.352 139.645 148.361 111.319 -1136.29 ENERGY: 3452600 6426.5648 12172.0586 5023.3916 228.3479 -113294.8331 1236.6287 3.6217 0.0000 35101.7912 -53102.4287 307.5401 -88204.2199 -52912.7400 308.6343 -12102.1479 127.4679 456760.0109 -10.5057 -12.5997 SMD 3452700 -18.4285 -9.2632 -29.3864 0 -0 16.4959 PRESSURE: 3452700 -11419.1 14.1719 -202.501 14.1719 -12109.9 34.0057 -212.932 23.5917 -13641.5 GPRESSURE: 3452700 672.795 -139.123 -30.7098 -13.7204 -45.5173 197.318 83.6505 184.595 -1727.03 PRESSAVG: 3452700 830.256 -31.4101 50.841 -31.4101 269.554 30.4243 42.2559 20.9723 -1083.36 GPRESSAVG: 3452700 825.099 -25.7634 47.5131 -54.2794 274.997 25.7566 44.3384 29.3515 -1085.79 ENERGY: 3452700 6313.9726 12223.9327 5065.0871 247.6393 -113133.0178 1144.8810 3.7339 0.0000 35074.2600 -53059.5113 307.2989 -88133.7713 -52876.8982 307.8969 -12390.1691 -366.5836 457955.9910 5.4828 4.7676 SMD 3452800 -18.1354 -9.36598 -29.3913 0 -0 16.7634 PRESSURE: 3452800 -11561.8 -155.551 -234.607 -155.551 -11319.2 151.361 -246.486 141.232 -12973.7 GPRESSURE: 3452800 712.874 55.1235 102.29 -240.525 708.494 185.228 13.4643 160.242 -893.26 PRESSAVG: 3452800 812.267 29.1187 -16.5823 29.1187 272.28 -12.694 -26.7547 -20.042 -1076.37 GPRESSAVG: 3452800 819.15 39.0478 -6.35793 37.1374 268.773 -14.0375 -31.8156 -32.5914 -1067.3 ENERGY: 3452800 6266.4911 12214.6532 5017.8647 254.5840 -113261.5472 1213.2220 1.8602 0.0000 35213.5788 -53079.2932 308.5195 -88292.8720 -52895.0076 309.0356 -11951.5465 176.0359 457157.4658 2.7245 6.8745 SMD 3452900 -17.9974 -9.74644 -29.475 0 -0 22.509 PRESSURE: 3452900 -10781.2 132.123 188.292 132.123 -11588.9 281.045 180.555 264.215 -12952.2 GPRESSURE: 3452900 1386.57 169.873 151.823 -7.83445 677.184 103.729 223.289 80.4178 -816.385 PRESSAVG: 3452900 724.076 80.7701 20.7678 80.7701 326.133 42.4814 14.2023 27.4366 -1097.87 GPRESSAVG: 3452900 725.143 64.8886 16.9413 77.569 330.876 43.7826 14.9796 30.4171 -1100.63 ENERGY: 3452900 6312.6098 12267.5145 4971.8669 241.5715 -113283.5319 1239.7186 1.7686 0.0000 35222.8166 -53025.6655 308.6004 -88248.4821 -52840.4001 308.6889 -11774.1035 415.7909 456410.8628 -15.8879 -14.8689 SMD 3453000 -18.0896 -9.58143 -29.2139 0 -0 4.30141 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3453000 -11184.6 412.452 71.6274 412.452 -11414.3 281.061 65.4212 255.241 -13325.8 GPRESSURE: 3453000 956.293 302.032 63.0323 157.812 687.886 75.6299 121.072 61.6889 -949.253 PRESSAVG: 3453000 733.311 171.018 37.9294 171.018 350.75 91.2418 33.6665 67.5279 -1112.58 GPRESSAVG: 3453000 730.69 165.916 37.1759 173.041 346.101 88.303 34.2852 67.9768 -1115.34 TIMING: 3453000 CPU: 80355.5, 0.0233412/step Wall: 80355.5, 0.0233412/step, 16.5139 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3453000 6351.3219 12201.8337 5042.7116 262.9455 -113385.8319 1304.2936 2.5225 0.0000 35256.4706 -52963.7324 308.8953 -88220.2030 -52785.8910 309.2680 -11974.9336 231.6420 455878.2599 -9.5053 -12.8484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3453000 WRITING COORDINATES TO DCD FILE AT STEP 3453000 WRITING COORDINATES TO RESTART FILE AT STEP 3453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3453000 FINISHED WRITING RESTART VELOCITIES SMD 3453100 -18.267 -9.42134 -29.532 0 -0 26.3312 PRESSURE: 3453100 -11634.6 407.223 -120.091 407.223 -12352.4 159.642 -129.545 144.301 -13075.6 GPRESSURE: 3453100 624.369 124.302 -117.471 207.552 22.4738 52.5865 20.6196 142.215 -1011.31 PRESSAVG: 3453100 778.357 60.4299 117.343 60.4299 291.535 131.57 104.43 110.969 -1036.38 GPRESSAVG: 3453100 779.07 66.495 118.271 73.7965 291.048 138.946 98.9507 113.216 -1034.69 ENERGY: 3453100 6299.5961 12239.7999 5000.7272 265.0502 -113027.1534 1036.4015 1.8869 0.0000 35240.2938 -52943.3979 308.7535 -88183.6916 -52748.9028 308.9220 -12354.2068 -121.4905 457102.3008 11.1711 11.8105 SMD 3453200 -17.9027 -9.57319 -29.0862 0 0 -4.70805 PRESSURE: 3453200 -12252.9 706.913 45.1927 706.913 -12095.6 -198.539 48.9483 -199.432 -13692.3 GPRESSURE: 3453200 127.132 279.16 -85.0832 105.717 -25.2129 -58.3321 79.7669 -29.7645 -1440.45 PRESSAVG: 3453200 623.01 146.955 75.5181 146.955 398.217 42.1549 73.0921 35.3012 -917.15 GPRESSAVG: 3453200 625.554 156.667 76.6381 135.201 405.905 47.1584 77.684 34.9711 -920.928 ENERGY: 3453200 6239.5281 12212.7583 5034.8052 227.3183 -113548.9980 1194.6955 2.5099 0.0000 35570.1757 -53067.2071 311.6438 -88637.3828 -52876.4701 308.9270 -12680.2751 -446.1781 456082.8812 34.6924 36.8439 SMD 3453300 -17.9663 -9.61919 -29.3909 0 -0 16.3867 PRESSURE: 3453300 -11824.9 479.912 362.006 479.912 -11609.5 -75.2162 360.091 -72.9265 -12949.9 GPRESSURE: 3453300 362.919 159.4 101.731 269.503 416.117 37.5204 287.716 137.748 -861.428 PRESSAVG: 3453300 520.912 132.931 213.24 132.931 445.123 141.59 213.064 138.833 -936.551 GPRESSAVG: 3453300 521.059 122.406 208.536 141.316 429.405 133.335 215.899 130.337 -928.078 ENERGY: 3453300 6270.9391 12265.0663 5011.8054 257.3013 -113384.2916 1150.4052 3.6032 0.0000 35221.7849 -53203.3862 308.5914 -88425.1711 -53012.5677 308.6651 -12128.0607 -27.4638 456469.6807 9.8282 7.4622 SMD 3453400 -18.0181 -9.5722 -29.5163 0 -0 25.0331 PRESSURE: 3453400 -11279.4 336.084 272.951 336.084 -12732.4 75.9335 272.403 74.7804 -12968.9 GPRESSURE: 3453400 816.784 51.7294 258.922 402.724 -77.3414 123.304 112.059 63.1804 -1031.97 PRESSAVG: 3453400 618.31 237.487 155.621 237.487 388.298 -29.6202 153.26 -25.5719 -979.498 GPRESSAVG: 3453400 622.322 239.859 157.563 233.197 397.511 -35.6664 145.966 -14.9296 -991.491 ENERGY: 3453400 6390.4297 12251.7553 4988.5223 256.9787 -113378.5138 1238.5492 2.7179 0.0000 35167.3843 -53082.1764 308.1147 -88249.5607 -52892.3912 308.9153 -12326.9208 -97.5098 457034.2092 9.0366 9.4472 SMD 3453500 -18.1737 -9.45258 -29.4756 0 -0 22.1334 PRESSURE: 3453500 -10714.5 308.281 73.2308 308.281 -11567.1 -301.849 62.0282 -308.942 -12630.4 GPRESSURE: 3453500 1191.45 400.358 59.6171 290.635 567.877 -131.259 -82.9665 -192.042 -677.812 PRESSAVG: 3453500 784.04 94.7174 191.008 94.7174 254.314 83.3574 186.271 78.2303 -1150.54 GPRESSAVG: 3453500 766.268 96.245 193.947 84.326 256.627 97.9766 181.082 66.6794 -1138.5 ENERGY: 3453500 6370.9152 12195.9109 5047.6525 245.1082 -113332.5387 1343.3562 1.9723 0.0000 35126.4767 -53001.1467 307.7563 -88127.6234 -52811.6891 308.6227 -11637.3169 360.5057 455916.4201 -37.3962 -38.5338 SMD 3453600 -18.0219 -9.6274 -29.2722 0 -0 7.93667 PRESSURE: 3453600 -11743.2 172.391 125.602 172.391 -11167.2 -15.1741 125.224 -20.2868 -13422.8 GPRESSURE: 3453600 555.989 83.1167 -67.2891 110.688 867.814 -171.706 12.424 -296.977 -1474.22 PRESSAVG: 3453600 787.654 149.186 7.27535 149.186 305.304 -55.006 1.55537 -62.0307 -1060.84 GPRESSAVG: 3453600 796.022 146.94 -2.51371 161.647 302.597 -66.3736 18.7327 -59.4194 -1064.13 ENERGY: 3453600 6450.9962 12238.4748 5021.7630 259.8870 -113248.5046 1223.8847 0.7967 0.0000 35144.4358 -52908.2664 307.9137 -88052.7021 -52729.1011 309.4184 -12111.0575 -16.8054 456910.8993 10.7069 11.4954 SMD 3453700 -18.2125 -9.62664 -29.3393 0 -0 12.5287 PRESSURE: 3453700 -10991.8 -144.042 28.0548 -144.042 -11674.2 -218.331 28.9565 -227.674 -12857.7 GPRESSURE: 3453700 762.113 -242.633 123.353 -4.19554 410.882 -208.984 207.084 -334.51 -955.976 PRESSAVG: 3453700 687.998 144.618 55.7399 144.618 472.998 -107.914 55.5372 -116.781 -1131.62 GPRESSAVG: 3453700 692.204 146.656 63.6005 141.208 473.055 -107.356 52.3891 -114.555 -1127.33 ENERGY: 3453700 6352.3362 12187.1758 5009.8067 231.8819 -113308.4842 1177.0914 0.5044 0.0000 35368.0540 -52981.6338 309.8729 -88349.6878 -52797.5626 308.8770 -11841.2062 72.3399 456456.7277 9.7917 12.6438 SMD 3453800 -18.4354 -9.61869 -29.0253 0 0 -9.35865 PRESSURE: 3453800 -11216 291.428 254.575 291.428 -11834.8 -164.533 247.449 -166.709 -13072.6 GPRESSURE: 3453800 658.963 179.826 80.5586 215.4 277.488 -226.029 156.008 -258.186 -1203.98 PRESSAVG: 3453800 686.729 122.464 45.8872 122.464 343.681 -21.9541 43.9325 -29.3127 -1139.13 GPRESSAVG: 3453800 689.601 120.803 29.9442 130.881 344.609 -21.0693 36.5541 -17.3468 -1143.24 ENERGY: 3453800 6451.4743 12255.7757 4951.5594 255.6214 -113314.2474 1259.2472 1.1175 0.0000 35180.6955 -52958.7563 308.2314 -88139.4518 -52778.3563 308.9508 -12041.1334 -89.1750 456682.1849 -36.2392 -36.3434 SMD 3453900 -18.3726 -9.45804 -28.8603 0 0 -20.8923 PRESSURE: 3453900 -11962.2 198.286 57.8748 198.286 -12589.3 -228.57 42.5906 -212.818 -13355.1 GPRESSURE: 3453900 263.925 97.5965 65.4724 85.0821 -22.6936 32.1914 181.234 -30.1224 -1091.97 PRESSAVG: 3453900 760.541 86.2368 69.8399 86.2368 278.094 8.60303 57.2759 18.2497 -1075.57 GPRESSAVG: 3453900 760.072 86.6742 85.802 72.2353 280.933 6.04605 61.1994 11.1238 -1077.21 ENERGY: 3453900 6388.2481 12243.8571 4982.2021 246.3250 -113338.9720 1212.3233 3.4445 0.0000 35330.8162 -52931.7557 309.5466 -88262.5719 -52749.0156 309.5296 -12635.5362 -283.5796 456834.1036 -12.3102 -12.0698 SMD 3454000 -18.1356 -9.21044 -28.7863 0 0 -26.0998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3454000 -11600.2 217.696 -183.405 217.696 -11661.6 -19.296 -207.51 -15.2808 -12934.8 GPRESSURE: 3454000 790.532 164.914 -84.6616 218.056 571.682 14.1439 -131.713 163.228 -883.744 PRESSAVG: 3454000 682.53 130.105 37.2038 130.105 465.878 43.0522 15.6494 52.7371 -1157.24 GPRESSAVG: 3454000 680.59 132.506 40.0413 146.608 458.494 44.4413 6.8563 52.4198 -1159.01 TIMING: 3454000 CPU: 80380.6, 0.0251088/step Wall: 80380.6, 0.0251088/step, 17.7575 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3454000 6349.3373 12340.0522 5057.9848 218.6087 -113660.0672 1334.0807 3.4339 0.0000 35429.1925 -52927.3771 310.4085 -88356.5696 -52740.5868 309.8131 -12065.5126 159.4900 455781.9635 -2.9455 -6.6429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3454000 WRITING COORDINATES TO DCD FILE AT STEP 3454000 WRITING COORDINATES TO RESTART FILE AT STEP 3454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3454000 FINISHED WRITING RESTART VELOCITIES SMD 3454100 -18.2281 -9.31759 -28.8589 0 0 -21.1307 PRESSURE: 3454100 -11204.5 483.061 -254.206 483.061 -11486.8 237.992 -272.449 238.025 -12681.4 GPRESSURE: 3454100 1244.33 303.544 -55.7299 93.7174 668.307 79.6095 -99.6951 171.852 -649.855 PRESSAVG: 3454100 701.386 83.5316 -27.4838 83.5316 329.36 21.1776 -46.9728 22.3975 -1024.64 GPRESSAVG: 3454100 701.522 78.8906 -33.828 80.8159 327.573 29.1551 -36.4883 18.0345 -1029.82 ENERGY: 3454100 6316.6983 12229.9310 5039.4518 240.3201 -113479.0206 1351.5409 2.0672 0.0000 35378.7101 -52920.3011 309.9663 -88299.0112 -52740.3471 310.3765 -11790.9003 420.9289 455636.5367 2.0342 -0.2418 SMD 3454200 -17.8758 -9.21864 -29.1394 0 0 -1.71222 PRESSURE: 3454200 -11923.6 69.1374 80.5123 69.1374 -11661.3 483.633 71.1714 494.257 -13079.4 GPRESSURE: 3454200 504.22 43.9512 138.35 104.355 380.696 202.347 91.5158 162.948 -1212.7 PRESSAVG: 3454200 638.418 115.874 -19.3023 115.874 387.759 61.1395 -32.9477 68.6888 -1069.55 GPRESSAVG: 3454200 643.411 121.485 -20.6497 111.493 391.028 51.9472 -40.1489 75.0878 -1071.52 ENERGY: 3454200 6392.4114 12187.9557 5013.3764 243.8450 -113526.2134 1437.8857 1.5334 0.0000 35375.6895 -52873.5163 309.9398 -88249.2059 -52690.8614 310.1854 -12221.4202 -109.2611 456051.8334 -14.4587 -12.3620 SMD 3454300 -18.1783 -9.37775 -29.2651 0 -0 6.95163 PRESSURE: 3454300 -11455.5 -268.963 -63.1514 -268.963 -11807 259.364 -75.1998 267.693 -13365.4 GPRESSURE: 3454300 710.413 2.21662 92.2491 -88.7864 219.864 173.985 62.9142 104.187 -1397.02 PRESSAVG: 3454300 674.752 118.199 107.225 118.199 380.43 42.7162 97.8608 51.2283 -1086.47 GPRESSAVG: 3454300 673.675 114.869 110.273 121.872 385.686 40.128 106.858 47.2186 -1083.36 ENERGY: 3454300 6393.7559 12188.5968 5034.7833 239.1325 -113385.0256 1260.3056 0.9451 0.0000 35236.9582 -53030.5482 308.7243 -88267.5064 -52840.3512 309.6062 -12209.3208 -155.5820 455858.0036 -10.4308 -7.9981 SMD 3454400 -18.7046 -9.91569 -29.2245 0 -0 4.06359 PRESSURE: 3454400 -11496.3 -34.4996 -241.68 -34.4996 -12279.5 63.0643 -257.297 60.7026 -13396.8 GPRESSURE: 3454400 738.795 107.574 -18.8026 -10.2323 159.534 73.6482 -10.7849 88.5255 -1202.59 PRESSAVG: 3454400 742.39 5.12239 -3.39437 5.12239 310.918 33.0668 -16.209 37.5397 -1182.72 GPRESSAVG: 3454400 734.784 -1.71108 0.0142508 10.9675 322.218 40.7582 -20.0656 37.5097 -1171.55 ENERGY: 3454400 6405.1744 12199.0568 5041.8212 235.9349 -113609.0204 1408.1029 1.2427 0.0000 35230.5279 -53087.1597 308.6680 -88317.6875 -52904.4378 308.7693 -12390.8611 -101.4210 455937.7017 -43.1385 -38.1816 SMD 3454500 -18.9215 -9.98421 -28.965 0 0 -14.0341 PRESSURE: 3454500 -11174.3 -202.699 102.297 -202.699 -11941.8 232.651 97.1254 232.104 -13240.4 GPRESSURE: 3454500 1104.23 -122.351 170.494 -64.24 490.572 127.632 89.1279 249.861 -962.787 PRESSAVG: 3454500 698.092 -48.6691 14.1447 -48.6691 426.149 146.018 6.40881 144.306 -1033.34 GPRESSAVG: 3454500 701.57 -42.2369 4.78331 -55.3623 427.759 143.585 1.83939 136.186 -1034.36 ENERGY: 3454500 6381.6640 12137.8857 5017.6686 253.1124 -113384.7914 1311.8051 1.4206 0.0000 35124.5507 -53156.6843 307.7395 -88281.2350 -52975.1609 307.8816 -12118.8254 210.6705 456941.4872 30.3003 31.6563 SMD 3454600 -18.9647 -9.94073 -28.8202 0 0 -24.1677 PRESSURE: 3454600 -12307.9 91.1925 -130.985 91.1925 -12554.2 95.0052 -138.49 99.4329 -13358.2 GPRESSURE: 3454600 211.895 207.786 -31.4107 37.9697 -206.958 174.901 34.6022 -195.52 -1358.96 PRESSAVG: 3454600 770.838 -57.3281 13.2335 -57.3281 294.835 12.1728 8.51754 14.1998 -1092.77 GPRESSAVG: 3454600 770.052 -47.6677 10.1372 -61.0367 281.603 1.44376 26.7934 32.3462 -1098.01 ENERGY: 3454600 6369.2116 12245.0967 4975.9142 247.5029 -113376.9945 1121.5137 2.2081 0.0000 35322.1271 -53093.4202 309.4705 -88415.5473 -52907.7239 308.9493 -12740.1084 -451.3395 457321.9666 -9.0321 -15.4510 SMD 3454700 -18.4024 -9.91691 -28.8185 0 0 -24.3512 PRESSURE: 3454700 -12312.5 173.861 -344.696 173.861 -12065.2 190.415 -354.83 195.738 -13101.7 GPRESSURE: 3454700 482.807 119.948 -4.13025 30.7378 183.276 -32.5705 -90.6522 27.8414 -939.699 PRESSAVG: 3454700 722.031 -2.42214 37.0364 -2.42214 299.998 -39.795 28.6283 -36.9473 -1073.42 GPRESSAVG: 3454700 728.002 -13.3168 45.1951 -6.86808 298.086 -37.2175 21.6442 -41.5599 -1071.51 ENERGY: 3454700 6427.5482 12228.1245 5004.2436 235.1035 -113557.1923 1305.4554 2.3229 0.0000 35284.2805 -53070.1136 309.1389 -88354.3941 -52880.4198 308.5065 -12493.1292 -91.2055 456778.0975 -17.1299 -15.1404 SMD 3454800 -18.2026 -9.80867 -29.1783 0 -0 0.579971 PRESSURE: 3454800 -11891.4 104.176 -4.27673 104.176 -11710.8 -68.9965 -3.62609 -53.346 -13106.7 GPRESSURE: 3454800 632.08 79.47 19.7009 43.7339 288.345 -78.2204 39.0774 -86.0808 -1077.47 PRESSAVG: 3454800 615.767 -31.6144 -78.4007 -31.6144 423.149 52.439 -85.6115 62.8949 -1023.43 GPRESSAVG: 3454800 614.695 -31.225 -79.9277 -29.5567 425.073 56.8986 -92.8811 66.9371 -1028.18 ENERGY: 3454800 6327.6809 12210.0629 4968.4044 235.0284 -113391.6416 1361.2074 1.8891 0.0000 35169.9120 -53117.4564 308.1369 -88287.3684 -52929.9157 309.3141 -12236.3036 -52.3488 458111.9573 5.1622 3.8616 SMD 3454900 -18.0596 -9.66476 -29.1683 0 0 -0.188394 PRESSURE: 3454900 -11700.3 299.284 -122.637 299.284 -11229.9 56.8507 -109.036 69.6721 -13128.3 GPRESSURE: 3454900 854.841 0.229241 24.8214 -1.62421 907.225 -119.798 -96.9654 108.873 -759.087 PRESSAVG: 3454900 561.543 108.642 4.069 108.642 424.74 -120.959 12.4518 -104.848 -1059.71 GPRESSAVG: 3454900 558.865 100.184 8.13742 107.842 417.61 -107.451 12.6039 -117.463 -1055.04 ENERGY: 3454900 6405.3206 12268.1335 4976.5475 265.3824 -113645.6555 1558.6176 1.7185 0.0000 35012.0212 -53157.9142 306.7536 -88169.9354 -52972.2369 308.0235 -12019.5251 334.3265 456762.2671 -24.4744 -26.1887 SMD 3455000 -17.9362 -9.75332 -29.0814 0 0 -6.29301 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3455000 -11724 291.689 246.207 291.689 -11550.7 -60.3416 250.867 -57.5504 -13524.9 GPRESSURE: 3455000 523.883 -131.512 254.827 181.962 578.926 -42.0389 339.258 -150.749 -1136.82 PRESSAVG: 3455000 562.617 135.618 -9.91066 135.618 453.482 0.414572 0.727041 9.77342 -1051.27 GPRESSAVG: 3455000 559.543 153.107 -9.34133 141.834 459.533 -10.0606 -8.97794 14.8548 -1056.67 TIMING: 3455000 CPU: 80403.9, 0.0232454/step Wall: 80403.9, 0.0232454/step, 16.4332 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3455000 6336.3771 12190.0696 4979.0006 264.1505 -113499.2539 1391.3929 0.5284 0.0000 35084.0004 -53253.7344 307.3842 -88337.7348 -53073.1531 307.5808 -12266.5167 -11.3377 457449.4634 -11.7242 -12.5298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3455000 WRITING COORDINATES TO DCD FILE AT STEP 3455000 WRITING COORDINATES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART VELOCITIES SMD 3455100 -18.3672 -10.2322 -28.8738 0 0 -20.7871 PRESSURE: 3455100 -12238.7 84.6442 280.54 84.6442 -11511.8 44.608 281.75 38.2834 -13329.7 GPRESSURE: 3455100 -97.7333 30.3929 188.174 4.83659 400.151 -175.632 114.524 15.5177 -1446.34 PRESSAVG: 3455100 618.814 12.2758 112.531 12.2758 539.554 -59.4351 116.433 -61.1724 -1144.94 GPRESSAVG: 3455100 619.568 10.6326 106.938 18.8167 542.408 -60.2168 117.336 -64.5592 -1141.88 ENERGY: 3455100 6300.3450 12171.3973 5072.2552 249.6775 -113360.3411 1155.6365 0.5088 0.0000 35176.2302 -53234.2906 308.1923 -88410.5208 -53042.6578 308.1270 -12360.0766 -381.3078 457031.4893 4.4753 6.6977 SMD 3455200 -18.5841 -10.3027 -29.0189 0 0 -10.7772 PRESSURE: 3455200 -11179.3 -156.297 296.375 -156.297 -11565.5 -35.7585 311.395 -38.2735 -13134.1 GPRESSURE: 3455200 886.121 -63.7003 -16.6184 -214.339 552.423 -206.295 87.3543 -40.134 -1351.83 PRESSAVG: 3455200 697.955 11.6209 147.275 11.6209 521.172 47.4632 154.441 42.3308 -1216.71 GPRESSAVG: 3455200 698.257 9.20587 149.686 4.33822 519.809 53.731 156.635 52.8932 -1218.5 ENERGY: 3455200 6286.1068 12095.1731 5055.3115 237.0794 -113270.7756 1135.1190 1.4416 0.0000 35200.7418 -53259.8023 308.4070 -88460.5442 -53073.1765 307.9116 -11959.6275 28.9064 457243.7736 0.8068 -0.1440 SMD 3455300 -18.3655 -10.211 -29.1372 0 0 -2.62785 PRESSURE: 3455300 -11529.5 -50.2776 473.784 -50.2776 -11429.5 477.923 490.138 477.149 -13124.9 GPRESSURE: 3455300 684.226 149.296 265.933 121.964 979.139 51.4161 453.435 273.861 -1258.26 PRESSAVG: 3455300 808.18 55.7122 121.778 55.7122 521.029 156.303 136.285 155.437 -1256.13 GPRESSAVG: 3455300 818.174 54.021 116.715 54.7954 523.076 154.153 143.001 151.663 -1255.23 ENERGY: 3455300 6256.0516 12278.6375 5037.8058 242.9390 -113506.7653 1442.3425 2.3397 0.0000 35014.1414 -53232.5078 306.7721 -88246.6492 -53048.6495 307.8697 -12027.9983 135.0358 457017.3384 24.3608 28.6719 SMD 3455400 -18.504 -10.4611 -29.1273 0 0 -3.38303 PRESSURE: 3455400 -11291 -282.36 -97.5216 -282.36 -11979.4 455.017 -88.7345 471.987 -13547.9 GPRESSURE: 3455400 751.526 -41.6172 -74.4949 -55.5152 365.093 222.981 -113.761 168.433 -1512.43 PRESSAVG: 3455400 688.357 117.326 60.5627 117.326 452.71 60.3729 74.0499 67.733 -1169.08 GPRESSAVG: 3455400 673.755 115.048 71.0648 120.257 458.836 64.1839 68.2636 63.3953 -1167.82 ENERGY: 3455400 6261.0781 12166.9417 5055.1479 261.0462 -113520.2334 1224.9428 2.5661 0.0000 35264.2453 -53284.2654 308.9634 -88548.5106 -53101.3389 308.2281 -12272.7599 -131.9356 457005.8287 -9.3381 -11.7436 SMD 3455500 -17.9353 -10.0743 -29.0334 0 0 -9.97675 PRESSURE: 3455500 -11668.2 -140.428 55.5839 -140.428 -11647.3 423.027 67.4934 430.094 -13175.7 GPRESSURE: 3455500 636.374 -164.215 192.954 42.3403 553.328 430.032 149.471 179.186 -1177.99 PRESSAVG: 3455500 643.431 133.903 55.1901 133.903 375.596 94.1837 65.5065 106.922 -1054.39 GPRESSAVG: 3455500 643.019 133.476 56.594 115.005 362.024 92.4578 70.4648 103.646 -1046.41 ENERGY: 3455500 6446.9805 12262.6154 5000.4425 235.4136 -113463.5904 1300.1482 1.8959 0.0000 34968.7849 -53247.3094 306.3747 -88216.0943 -53070.2512 308.5485 -12163.7101 3.9045 456200.0636 -11.7886 -13.7889 SMD 3455600 -18.1007 -9.7393 -28.5499 0 0 -43.6409 PRESSURE: 3455600 -12320.7 149.909 45.8369 149.909 -11881.2 75.1979 57.6203 92.4995 -13055.7 GPRESSURE: 3455600 245.836 54.3007 83.081 206.778 312.767 85.8232 60.3042 -116.535 -1233.63 PRESSAVG: 3455600 608.183 138.776 83.0634 138.776 432.73 71.2863 89.6574 83.198 -1080.76 GPRESSAVG: 3455600 623.651 132.703 78.9017 150.931 433.529 67.3958 78.0713 89.9121 -1079.1 ENERGY: 3455600 6330.1046 12270.5039 5019.9177 261.7524 -113309.9308 1171.0861 2.5648 0.0000 34978.0959 -53275.9053 306.4563 -88254.0012 -53089.7625 308.3973 -12419.2049 -225.0083 456280.0137 -13.2817 -7.3074 SMD 3455700 -18.2968 -9.73252 -28.4841 0 0 -48.2802 PRESSURE: 3455700 -11953.9 365.602 -140.632 365.602 -11755.2 83.0863 -128.246 103.102 -13507.9 GPRESSURE: 3455700 575.414 41.804 -95.9452 255.871 785.413 104.741 -40.3277 53.6375 -1272.2 PRESSAVG: 3455700 544.885 76.3854 -78.1359 76.3854 534.071 -23.2788 -64.1369 -6.32973 -1095.19 GPRESSAVG: 3455700 537.417 70.1698 -86.3752 77.9474 537.536 -29.5397 -57.7754 5.65828 -1101.29 ENERGY: 3455700 6364.4970 12138.1208 4998.6201 245.8784 -113531.6157 1423.3734 2.8770 0.0000 35003.3542 -53354.8947 306.6776 -88358.2488 -53171.2962 307.8631 -12405.6698 29.5431 455729.0764 -5.4105 -8.7786 SMD 3455800 -19.0232 -10.1004 -28.8648 0 0 -21.902 PRESSURE: 3455800 -12222.8 301.475 -38.1655 301.475 -11580.3 -109.949 -23.8997 -88.9761 -13059.5 GPRESSURE: 3455800 400.207 10.2202 -16.7414 302.057 789.626 58.1813 -43.3909 2.16437 -786.3 PRESSAVG: 3455800 493.49 105.11 34.1686 105.11 556.65 -1.45647 47.3739 21.392 -1008.41 GPRESSAVG: 3455800 488.93 123.1 42.5227 97.7444 554.09 8.73525 54.7107 11.7045 -1009.47 ENERGY: 3455800 6351.0353 12163.6696 4919.5209 244.6602 -113257.7110 1148.7396 3.2384 0.0000 35052.5754 -53374.2716 307.1089 -88426.8470 -53197.7528 307.7132 -12287.5106 134.5108 455759.4210 13.9101 11.1823 SMD 3455900 -18.9071 -10.1598 -29.2526 0 -0 4.97613 PRESSURE: 3455900 -11977.4 313.841 201.327 313.841 -12187.9 184.069 208.137 200.521 -12874.3 GPRESSURE: 3455900 225.334 67.5175 100.738 59.2838 -75.858 97.6734 168.24 0.31408 -1215.54 PRESSAVG: 3455900 525.905 62.3539 45.2347 62.3539 580.426 -43.4085 51.6351 -23.6396 -1086.98 GPRESSAVG: 3455900 521.487 58.4832 30.9864 70.1552 576.449 -58.6344 47.9722 -40.1833 -1082.63 ENERGY: 3455900 6391.1234 12290.2640 5035.2711 248.4399 -113388.6884 1030.6920 3.0553 0.0000 35054.7929 -53335.0497 307.1283 -88389.8426 -53151.4029 307.7744 -12346.5556 -355.3533 456131.8240 6.4496 5.1015 SMD 3456000 -18.6787 -9.71471 -28.978 0 0 -14.1742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3456000 -11630.9 10.3919 266.303 10.3919 -11081.5 56.397 264.303 64.1001 -12901.6 GPRESSURE: 3456000 713.968 -143.985 177.75 45.1361 654.32 -43.9767 197.777 125.055 -734.925 PRESSAVG: 3456000 597.421 10.376 -6.40077 10.376 432.399 20.1284 -5.432 29.0873 -1074.74 GPRESSAVG: 3456000 601.757 7.50892 20.754 1.49206 439.85 16.6269 -8.99291 47.4069 -1080.66 TIMING: 3456000 CPU: 80427, 0.023184/step Wall: 80427, 0.023184/step, 16.3833 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3456000 6384.4165 12175.4977 4984.6254 232.4359 -113587.5580 1203.5613 2.6578 0.0000 35357.8117 -53246.5516 309.7832 -88604.3633 -53060.9120 308.0932 -11871.3366 211.1210 455733.3077 -14.9720 -13.0189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3456000 WRITING COORDINATES TO DCD FILE AT STEP 3456000 WRITING COORDINATES TO RESTART FILE AT STEP 3456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3456000 FINISHED WRITING RESTART VELOCITIES SMD 3456100 -18.1587 -9.44602 -28.8603 0 0 -22.4221 PRESSURE: 3456100 -10877 17.604 280.629 17.604 -11767.2 39.8683 284.794 48.406 -13046 GPRESSURE: 3456100 964.208 -17.5046 125.978 45.6591 365 -18.5845 93.9564 23.1481 -944.966 PRESSAVG: 3456100 757.32 22.4338 74.3116 22.4338 364.512 -98.03 76.4693 -90.5533 -1025.12 GPRESSAVG: 3456100 755.638 31.364 73.437 30.2867 370.14 -83.7082 78.6798 -89.7283 -1029.46 ENERGY: 3456100 6289.6064 12216.3362 5036.8426 241.5102 -113500.5421 1289.5288 1.5864 0.0000 35183.7346 -53241.3968 308.2580 -88425.1315 -53054.8329 308.3787 -11896.7226 128.0805 455597.6013 32.2391 32.1071 SMD 3456200 -18.6577 -9.23983 -28.7143 0 0 -32.6312 PRESSURE: 3456200 -11331.4 -88.4067 -161.404 -88.4067 -11508.1 -154.155 -152.588 -134.803 -12926.5 GPRESSURE: 3456200 932.731 -198.834 -194.357 42.0913 880.475 -144.623 68.0561 -271.939 -736.354 PRESSAVG: 3456200 689.253 -3.79918 25.3569 -3.79918 448.993 31.6707 35.8525 48.0071 -1141.33 GPRESSAVG: 3456200 691.453 -12.4917 7.59127 2.28077 451.411 23.7874 48.8781 55.2086 -1140.11 ENERGY: 3456200 6370.5368 12286.0262 4972.5401 250.4962 -113649.8880 1396.1718 2.2293 0.0000 35019.8137 -53352.0739 306.8218 -88371.8876 -53169.8524 308.4039 -11922.0003 358.9509 455278.9435 -1.0285 0.9165 LDB: ============= START OF LOAD BALANCING ============== 80476.2 LDB: ============== END OF LOAD BALANCING =============== 80476.2 SMD 3456300 -19.0326 -9.19631 -28.6856 0 0 -34.6966 PRESSURE: 3456300 -11379.7 214.285 185.509 214.285 -11514.6 -6.06875 199.551 22.1527 -12928.1 GPRESSURE: 3456300 804.489 142.216 184.822 119.378 841.546 13.6551 25.0711 91.2618 -1061.96 PRESSAVG: 3456300 727.511 -31.2683 99.0991 -31.2683 409.241 -7.99563 110.123 15.4173 -1083.11 GPRESSAVG: 3456300 731.729 -27.5037 110.076 -31.3129 400.698 -2.06215 89.3441 -1.80172 -1078.08 ENERGY: 3456300 6378.6191 12194.8406 4982.0992 240.1930 -113397.0683 1262.3498 2.2440 0.0000 34903.9122 -53432.8104 305.8064 -88336.7226 -53262.0949 307.9667 -11940.7998 194.6919 456380.7946 17.8804 18.1147 LDB: ============= START OF LOAD BALANCING ============== 80478.5 LDB: TIME 80478.5 LOAD: AVG 1.54306 MAX 1.59624 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25962 LDB: TIME 80478.5 LOAD: AVG 1.54306 MAX 1.59624 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25962 LDB: ============== END OF LOAD BALANCING =============== 80478.5 SMD 3456400 -18.685 -9.25564 -28.6573 0 0 -36.7367 PRESSURE: 3456400 -12249.1 280.07 -238.662 280.07 -12597.4 -252.446 -232.495 -235.994 -13468.7 GPRESSURE: 3456400 463.191 130.7 -88.3134 263.774 56.1766 -35.8485 -60.0738 25.6623 -1284.44 PRESSAVG: 3456400 708.744 147.017 -28.6665 147.017 494.918 30.9567 -23.4396 53.5943 -1156.89 GPRESSAVG: 3456400 706.752 149.746 -33.5689 143.461 494.083 32.6119 -21.0525 71.1581 -1157.92 ENERGY: 3456400 6467.1844 12178.1863 4977.5644 246.6545 -113460.0161 1174.7948 0.9174 0.0000 35036.9435 -53377.7709 306.9719 -88414.7144 -53199.2251 308.5049 -12771.7457 -255.0251 455846.6795 15.5892 14.3032 SMD 3456500 -18.3734 -9.58938 -28.9213 0 0 -18.4637 PRESSURE: 3456500 -11756.8 174.711 -265.946 174.711 -11772.6 19.7751 -254.484 37.9729 -13479.6 GPRESSURE: 3456500 481.566 183.619 -150.098 163.344 638.016 -147.83 -128.965 -5.78161 -1311.98 PRESSAVG: 3456500 650.372 30.6096 -64.6114 30.6096 386.814 -8.79806 -57.1992 9.78328 -1112.37 GPRESSAVG: 3456500 642.613 21.0585 -71.4261 27.0855 391.244 -15.8119 -50.8083 4.71277 -1114.49 ENERGY: 3456500 6369.7857 12244.7234 5018.5917 257.4688 -113596.6826 1334.7800 1.4204 0.0000 35032.3187 -53337.5938 306.9314 -88369.9125 -53159.1856 308.0073 -12336.3314 -64.1322 455608.9775 -25.0617 -26.8763 SMD 3456600 -18.578 -9.85525 -29.1148 0 0 -5.08599 PRESSURE: 3456600 -11470.8 203.824 -121.258 203.824 -11356.6 56.0455 -100.464 69.1342 -13364.4 GPRESSURE: 3456600 429.143 368.071 187.731 297.673 681.329 50.1124 73.595 82.4304 -1498.25 PRESSAVG: 3456600 603.987 113.105 96.5369 113.105 623.824 -102.312 112.34 -86.6285 -1184.58 GPRESSAVG: 3456600 603.282 128.522 104.369 112.385 615.278 -89.8152 112.233 -94.4889 -1180.96 ENERGY: 3456600 6390.4773 12148.3089 4999.3826 249.2047 -113695.8834 1224.1502 1.3957 0.0000 35265.4555 -53417.5084 308.9740 -88682.9639 -53237.1529 308.1392 -12063.9105 -129.2609 455577.4660 14.4087 12.5350 SMD 3456700 -18.7167 -9.70554 -29.1669 0 0 -1.53755 PRESSURE: 3456700 -11419.8 328.603 231.952 328.603 -12089.1 143.999 262.704 156.984 -13583.3 GPRESSURE: 3456700 701.588 278.949 308.925 323.901 -79.1388 73.348 520.054 74.7649 -1757.6 PRESSAVG: 3456700 581.391 186.899 71.2011 186.899 547.126 49.9067 95.639 63.757 -1166.83 GPRESSAVG: 3456700 595.58 177.796 70.7966 188.222 549.064 42.439 103.379 60.6716 -1170.17 ENERGY: 3456700 6301.3050 12148.4984 4996.7500 247.2156 -113517.1198 1258.3222 2.1441 0.0000 35139.7700 -53423.1146 307.8728 -88562.8845 -53231.0385 307.7839 -12364.0713 -378.3828 455656.7956 -12.7725 -8.5082 SMD 3456800 -18.3093 -9.39993 -28.898 0 0 -20.287 PRESSURE: 3456800 -11208.1 560.359 187.823 560.359 -10891.2 -55.1978 214.748 -39.6658 -13291.3 GPRESSURE: 3456800 1029.68 245.609 90.3662 335.061 1029.39 -6.36996 360.962 -38.1271 -1270.13 PRESSAVG: 3456800 813.666 125.865 187.617 125.865 542.485 -10.2035 212.007 5.24266 -1332.14 GPRESSAVG: 3456800 811.975 115.319 185.884 128.488 548.213 -6.68923 201.46 6.70726 -1326.63 ENERGY: 3456800 6367.3281 12273.2464 4968.0663 231.3630 -113841.3679 1601.3604 2.3237 0.0000 35036.6111 -53361.0688 306.9690 -88397.6799 -53181.7860 307.9847 -11796.8673 262.9783 454704.9677 8.0021 11.1858 SMD 3456900 -17.6914 -9.32807 -29.5782 0 -0 26.9048 PRESSURE: 3456900 -11509.3 -146.502 400.522 -146.502 -10779.7 -256.272 427.518 -236.427 -13466.7 GPRESSURE: 3456900 856.987 -59.8451 225.318 -177.257 1067.56 -261.85 379.178 -251.747 -1220.71 PRESSAVG: 3456900 666.347 75.5113 182.909 75.5113 560.554 -24.1685 211.49 -6.88784 -1258.52 GPRESSAVG: 3456900 657.093 85.5693 178.033 68.7826 558.539 -22.1317 208.175 -3.9985 -1253.25 ENERGY: 3456900 6388.3599 12197.0694 5038.0495 239.9785 -113593.8412 1497.9500 4.0457 0.0000 34990.1207 -53238.2674 306.5617 -88228.3882 -53057.2514 308.1401 -11918.5806 234.6117 455294.0316 -10.5402 -12.5394 SMD 3457000 -17.2102 -9.41003 -29.5923 0 -0 27.8109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3457000 -11996.2 188.028 260.948 188.028 -11949.3 69.7264 293.163 87.6 -13458.1 GPRESSURE: 3457000 650.139 128.238 119.618 178.754 300.787 -26.635 233.185 -162.21 -1091.5 PRESSAVG: 3457000 642.79 146.968 226.641 146.968 599.146 17.5688 258.958 34.5953 -1295.59 GPRESSAVG: 3457000 648.244 151.032 224.511 145.623 596.181 16.4546 269.377 24.2739 -1295.39 TIMING: 3457000 CPU: 80450.5, 0.0234387/step Wall: 80450.5, 0.0234387/step, 16.5568 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3457000 6429.9464 12217.2958 5013.1161 267.9165 -113550.6119 1308.0083 3.2384 0.0000 35115.4797 -53195.6106 307.6600 -88311.0903 -53008.2394 308.6208 -12467.8863 -46.8596 455656.3099 -17.8856 -16.9871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3457000 WRITING COORDINATES TO DCD FILE AT STEP 3457000 WRITING COORDINATES TO RESTART FILE AT STEP 3457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3457000 FINISHED WRITING RESTART VELOCITIES SMD 3457100 -17.4616 -9.66745 -29.13 0 0 -4.38006 PRESSURE: 3457100 -12007.8 159.908 229.895 159.908 -11321.9 144.651 266.801 166.735 -13536.6 GPRESSURE: 3457100 521.603 22.377 235.891 101.107 915.261 1.76949 256.796 -29.2442 -1298.07 PRESSAVG: 3457100 636.069 60.4152 66.0444 60.4152 647.98 32.5479 97.8416 53.2314 -1276.22 GPRESSAVG: 3457100 639.595 62.3726 74.8213 66.7325 657.307 23.8356 84.6509 54.3622 -1289.38 ENERGY: 3457100 6414.6282 12332.1777 5031.2225 261.6785 -113613.5000 1317.1732 3.9173 0.0000 35070.5923 -53182.1104 307.2667 -88252.7026 -53004.5737 308.8167 -12288.7824 46.2646 455148.1017 2.6099 2.5085 SMD 3457200 -17.8913 -10.0155 -29.2098 0 -0 1.10046 PRESSURE: 3457200 -11416.2 327.221 405.74 327.221 -11590.6 127.984 419.105 145.007 -13390.4 GPRESSURE: 3457200 877.896 227.536 356.731 259.732 529.691 -4.49478 378.488 -15.8833 -1030.65 PRESSAVG: 3457200 616.383 221.382 169.318 221.382 602.153 46.8907 193.321 66.0892 -1058.39 GPRESSAVG: 3457200 604.054 219.713 174.439 220.325 594.907 49.1345 207.008 75.3018 -1047.7 ENERGY: 3457200 6237.0220 12330.6661 5037.3601 230.4018 -113508.1483 1291.5723 2.1858 0.0000 35093.7180 -53285.2222 307.4693 -88378.9402 -53093.2121 308.8346 -12132.3730 125.6470 456344.9996 53.3834 50.4207 SMD 3457300 -17.9138 -10.0525 -29.3814 0 -0 12.9533 PRESSURE: 3457300 -11804.2 316.653 184.775 316.653 -11818.7 210.754 189.963 227.79 -12912.9 GPRESSURE: 3457300 620.376 139.674 276.475 302.45 560.609 -21.3628 103.016 72.6833 -661.055 PRESSAVG: 3457300 515.297 140.306 204.602 140.306 329.407 133.489 213.66 148.639 -900.494 GPRESSAVG: 3457300 511.062 143.518 207.057 144.652 331.223 135.099 213.509 146.452 -899.586 ENERGY: 3457300 6383.8832 12229.6285 4993.6260 254.5841 -113725.1801 1435.7606 1.2883 0.0000 35179.8532 -53246.5561 308.2240 -88426.4093 -53061.0387 309.0071 -12178.5995 173.3103 456265.9887 -18.5966 -19.1003 SMD 3457400 -17.7706 -10.035 -29.3809 0 -0 12.8441 PRESSURE: 3457400 -11891.2 336.705 72.551 336.705 -11661.1 285.638 82.381 310.651 -13054.8 GPRESSURE: 3457400 358.512 182.761 48.5357 59.688 254.49 166.843 -41.0031 7.86192 -1419.79 PRESSAVG: 3457400 556.123 146.757 86.1829 146.757 403.288 32.113 98.2303 52.0735 -921.747 GPRESSAVG: 3457400 566.909 137.433 71.9329 142.864 397.465 29.6297 103.723 54.3281 -932.93 ENERGY: 3457400 6359.1035 12228.1272 5003.6376 256.3449 -113354.7829 1095.4612 1.6680 0.0000 35090.0097 -53320.4307 307.4368 -88410.4404 -53130.3887 308.3761 -12202.3442 -268.9288 457444.1566 12.5548 10.4811 SMD 3457500 -17.8464 -9.73273 -29.341 0 -0 10.0072 PRESSURE: 3457500 -11323.1 391.037 50.4982 391.037 -11659.1 200.7 52.0846 218.199 -12756 GPRESSURE: 3457500 766.154 267.016 66.1132 228.159 613.839 48.5058 84.3101 94.1366 -860.875 PRESSAVG: 3457500 539.667 148.732 43.5024 148.732 518.714 -10.2528 52.3714 13.1489 -1098.22 GPRESSAVG: 3457500 544.519 148.576 45.6227 151.289 523.341 -15.1156 37.5891 9.78099 -1091.88 ENERGY: 3457500 6324.4978 12201.6490 5032.1077 248.6589 -113982.4054 1624.4190 1.5627 0.0000 35281.5734 -53267.9370 309.1152 -88549.5104 -53085.9993 308.5927 -11912.7487 173.0395 456198.1218 -13.2804 -8.0070 SMD 3457600 -17.9981 -9.72649 -29.3354 0 -0 9.54637 PRESSURE: 3457600 -11966.5 -175.217 -171.01 -175.217 -12079.8 515.305 -172.235 533.07 -13390.8 GPRESSURE: 3457600 355.91 -6.6907 94.1389 52.7525 203.031 199.958 -2.55254 285.123 -1555.38 PRESSAVG: 3457600 599.507 129.229 89.0028 129.229 390.146 117.935 90.0557 136.998 -954.748 GPRESSAVG: 3457600 596.5 141.632 95.9053 130.3 395.364 122.603 100.86 131.822 -957.852 ENERGY: 3457600 6381.8533 12264.6585 5038.8137 252.0876 -113434.4780 1080.9309 1.6753 0.0000 35167.7514 -53246.7072 308.1180 -88414.4586 -53064.8979 308.1379 -12479.0196 -332.1476 456463.0613 11.6350 11.3372 SMD 3457700 -17.8691 -9.9134 -29.6611 0 -0 32.1039 PRESSURE: 3457700 -11662.3 24.3614 -99.1655 24.3614 -11791.4 28.7278 -104.486 50.2684 -13134.4 GPRESSURE: 3457700 408.571 -93.0714 -45.931 -123.57 422.629 -28.9099 -91.1463 -7.03034 -987.053 PRESSAVG: 3457700 634.078 88.0104 49.929 88.0104 493.14 48.8336 46.872 66.3875 -1118.99 GPRESSAVG: 3457700 620.308 95.0931 46.9293 78.6775 488.656 54.0151 46.1582 69.9715 -1112.32 ENERGY: 3457700 6258.1825 12229.0012 5069.9016 263.3441 -113340.1517 1100.2396 1.6377 0.0000 35130.2123 -53287.6327 307.7891 -88417.8450 -53093.6820 308.4267 -12196.0347 -51.9511 456763.9185 2.7430 -1.1187 SMD 3457800 -18.0754 -10.0044 -29.3934 0 -0 13.4341 PRESSURE: 3457800 -12131 133.337 -123.806 133.337 -12402.6 -318.249 -117.42 -299.934 -13261.7 GPRESSURE: 3457800 577.659 59.2986 -151.647 -1.1229 102.582 -379.9 114.8 -303.36 -1048.14 PRESSAVG: 3457800 586.828 129.704 5.27911 129.704 443.647 -2.93286 7.39445 17.1713 -1020.2 GPRESSAVG: 3457800 600.99 115.534 4.21893 135.796 440.051 -2.89976 11.8154 14.3629 -1021.11 ENERGY: 3457800 6439.6319 12174.0358 4980.1224 265.6435 -113277.7352 991.9499 2.1422 0.0000 35068.4205 -53355.7891 307.2477 -88424.2096 -53174.3268 308.1223 -12598.4291 -122.6324 456094.6833 3.4249 6.6422 SMD 3457900 -17.8837 -10.3349 -30.0016 0 -0 55.6227 PRESSURE: 3457900 -11756.6 392.635 -34.3302 392.635 -11903.5 -239.37 -29.6694 -220.478 -13364.4 GPRESSURE: 3457900 616.953 289.131 -116.245 111.576 322.162 -203.528 -20.0434 -50.6067 -1082.88 PRESSAVG: 3457900 638.063 148.542 20.8532 148.542 492.81 -64.277 24.3803 -44.3952 -1027.04 GPRESSAVG: 3457900 633.002 154.765 25.4275 145.11 492.475 -69.9214 21.6128 -42.035 -1027.67 ENERGY: 3457900 6497.1738 12098.9017 5055.0231 237.2199 -113480.7235 1201.7833 2.1741 0.0000 35132.5306 -53255.9169 307.8094 -88388.4475 -53077.8205 308.3298 -12341.4894 -47.9233 455393.2852 34.6112 32.6022 SMD 3458000 -18.0215 -9.99882 -29.5018 0 -0 20.8282 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3458000 -11916.9 435.24 327.616 435.24 -11690 -366.625 336.575 -349.295 -12767.7 GPRESSURE: 3458000 499.332 385.975 153.898 387.757 462.844 -124.157 46.701 -108.327 -864.615 PRESSAVG: 3458000 574.532 134.699 99.1218 134.699 417.219 -54.6155 105.424 -35.1925 -1036.34 GPRESSAVG: 3458000 570.909 128.101 93.8094 133.255 417.42 -54.7235 103.392 -24.5077 -1041.01 TIMING: 3458000 CPU: 80473.9, 0.0234082/step Wall: 80473.9, 0.0234082/step, 16.5288 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3458000 6505.3331 12121.1210 5012.7992 241.5057 -113587.1483 1434.7875 2.8547 0.0000 34955.4865 -53313.2607 306.2582 -88268.7472 -53125.7169 308.2798 -12124.8682 32.5201 455649.6600 -14.8643 -17.5606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3458000 WRITING COORDINATES TO DCD FILE AT STEP 3458000 WRITING COORDINATES TO RESTART FILE AT STEP 3458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3458000 FINISHED WRITING RESTART VELOCITIES SMD 3458100 -18.0473 -9.95796 -29.2355 0 -0 2.25831 PRESSURE: 3458100 -12119.4 147.7 -29.5721 147.7 -11716.4 396.115 -15.6642 405.793 -13221.9 GPRESSURE: 3458100 168.412 123.857 -160.154 -16.7323 424.696 322.005 -265.764 370.007 -1439.01 PRESSAVG: 3458100 551.644 203.625 -29.0886 203.625 555.514 66.4798 -19.466 79.2068 -1170.55 GPRESSAVG: 3458100 558.995 203.672 -20.1469 212.093 549.68 66.9703 -33.0313 82.9333 -1168.44 ENERGY: 3458100 6408.6938 12081.2496 4996.6337 249.4682 -113351.8731 1045.2283 2.4937 0.0000 35107.1318 -53460.9738 307.5869 -88568.1056 -53268.8750 306.7790 -12352.5439 -281.9670 456271.0955 -21.1292 -19.9226 SMD 3458200 -18.1715 -10.2879 -29.7748 0 -0 39.6612 PRESSURE: 3458200 -11563 338.589 424.753 338.589 -12201.5 406.789 440.165 419.344 -13159 GPRESSURE: 3458200 409.182 227.709 83.1296 138.025 9.54097 234.172 304.359 76.3261 -1222.53 PRESSAVG: 3458200 676.402 146.513 66.4738 146.513 329.82 23.2247 80.0141 32.3652 -992.292 GPRESSAVG: 3458200 673.551 145.238 56.638 138.592 341.786 27.8034 83.0552 5.37312 -990.85 ENERGY: 3458200 6397.8003 12276.3778 4996.8638 258.9667 -113452.8355 1161.3939 2.5443 0.0000 34878.6301 -53480.2586 305.5849 -88358.8887 -53293.7960 307.3383 -12307.8323 -267.9374 454788.2466 4.6434 8.1624 SMD 3458300 -18.1679 -10.2587 -29.8907 0 -0 47.6385 PRESSURE: 3458300 -10674.8 289.433 275.175 289.433 -11363.2 147.094 287.222 162.42 -13453.2 GPRESSURE: 3458300 1254.68 -80.6486 100.537 176.948 753.813 63.8939 159.624 7.0897 -1125.67 PRESSAVG: 3458300 690.57 87.542 154.405 87.542 437.644 3.37766 168.131 17.6679 -1093.39 GPRESSAVG: 3458300 692.69 88.4772 151.917 96.175 428.674 3.45822 169.239 21.4182 -1084.38 ENERGY: 3458300 6348.2104 12144.5804 4987.3166 241.9952 -113868.2809 1345.8991 1.5109 0.0000 35305.7546 -53493.0136 309.3271 -88798.7682 -53307.6596 307.9731 -11830.4195 294.2759 453919.3189 11.6077 12.3267 SMD 3458400 -18.0215 -9.89744 -29.2502 0 -0 3.07252 PRESSURE: 3458400 -11499.9 -115.853 89.7912 -115.853 -12060.5 23.3644 106.489 45.3672 -13113.4 GPRESSURE: 3458400 850.696 -407.792 160.816 -13.1985 222.76 -80.4346 134.6 -70.8304 -1010.92 PRESSAVG: 3458400 777.861 37.5713 86.0741 37.5713 422.87 24.8875 100.526 43.0656 -1144.32 GPRESSAVG: 3458400 776.376 50.0267 92.8777 27.0463 429.292 27.4503 114.09 52.4198 -1145.61 ENERGY: 3458400 6387.4474 12152.3149 4989.6760 227.9377 -113558.4058 1182.6425 2.9029 0.0000 35117.4496 -53498.0347 307.6773 -88615.4843 -53308.9167 308.0228 -12224.5795 20.8468 454715.0132 18.8035 20.0193 SMD 3458500 -18.0163 -9.29151 -29.0294 0 0 -12.3399 PRESSURE: 3458500 -11762.9 -168.862 11.26 -168.862 -12304.3 130.043 24.2831 150.483 -13529.8 GPRESSURE: 3458500 544.868 -52.83 269.733 36.5966 120.458 -21.632 5.07308 171.777 -1254.17 PRESSAVG: 3458500 801.203 73.9858 151.31 73.9858 335.094 18.6999 167.936 38.3975 -1217.63 GPRESSAVG: 3458500 802.539 71.5969 149.453 87.8285 340.399 18.1226 163.699 38.3019 -1225.33 ENERGY: 3458500 6359.9738 12223.0134 5018.1717 229.7231 -113715.5980 1341.2453 1.9847 0.0000 35064.0003 -53477.4857 307.2090 -88541.4860 -53285.0977 307.8538 -12532.3400 -196.2817 454746.0023 -27.1098 -27.4651 SMD 3458600 -17.7073 -9.36572 -29.3692 0 -0 11.2023 PRESSURE: 3458600 -11155 -159.404 524.371 -159.404 -11761.3 523.571 534.609 540.491 -12865.8 GPRESSURE: 3458600 1154.35 -99.9812 309.795 -19.8251 284.606 276.859 226.903 236.896 -780.5 PRESSAVG: 3458600 782.054 -26.8154 217.897 -26.8154 385.226 59.992 229.217 78.7025 -1161.32 GPRESSAVG: 3458600 782.6 -35.2362 215.014 -18.3683 379.489 57.8289 232.13 72.7748 -1158.78 ENERGY: 3458600 6361.7741 12235.4692 4979.0112 261.1095 -113271.4390 1169.9359 1.7768 0.0000 34833.5298 -53428.8325 305.1897 -88262.3623 -53245.3530 307.1016 -11927.3781 219.4867 455123.2176 1.9854 1.1020 SMD 3458700 -17.5196 -9.55137 -29.3414 0 -0 9.1968 PRESSURE: 3458700 -11468.6 29.1885 624.098 29.1885 -11712 216.261 637.83 230.881 -13576 GPRESSURE: 3458700 861.898 -38.9224 285.019 -80.6687 458.557 88.1049 338.617 155.06 -1628.01 PRESSAVG: 3458700 754.913 38.8212 88.0297 38.8212 502.946 110.136 103.478 126.483 -1194.7 GPRESSAVG: 3458700 748.757 39.0331 89.5432 15.5517 505.623 105.485 89.6684 124.877 -1197.06 ENERGY: 3458700 6463.7796 12221.6563 4960.2551 252.5006 -113885.1700 1377.8388 2.4265 0.0000 35118.4255 -53488.2878 307.6858 -88606.7134 -53298.6103 307.4676 -12252.1553 -102.5193 455320.6676 21.0532 19.1063 SMD 3458800 -17.2388 -9.75294 -29.4122 0 -0 14.0507 PRESSURE: 3458800 -11516.4 67.7032 244.223 67.7032 -11202 339.721 258.197 349.233 -12508.7 GPRESSURE: 3458800 1164.97 11.5765 267.388 92.7123 762.766 166.844 290.719 399.373 -500.713 PRESSAVG: 3458800 681.48 77.8127 17.9746 77.8127 525.016 96.8377 36.3527 112.014 -1204.78 GPRESSAVG: 3458800 689.41 73.0203 17.7603 76.2291 520.425 93.1823 45.8095 117.667 -1209.98 ENERGY: 3458800 6470.5266 12153.7650 4989.6189 248.9155 -113580.5181 1247.3046 1.7822 0.0000 34958.9476 -53509.6576 306.2886 -88468.6053 -53327.5088 307.4263 -11742.3733 475.6753 455203.1195 0.5732 -0.0469 SMD 3458900 -17.9137 -9.42668 -29.1955 0 0 -1.07987 PRESSURE: 3458900 -11667.8 55.9584 -62.2319 55.9584 -12153.2 10.22 -41.489 27.655 -12796.4 GPRESSURE: 3458900 631.472 190.333 -105.965 124.545 256.678 -41.5893 27.6016 73.8415 -741.274 PRESSAVG: 3458900 697.581 28.5469 84.4404 28.5469 468.71 118.652 98.28 131.766 -1187.12 GPRESSAVG: 3458900 687.827 38.7134 87.6119 36.354 465.934 119.825 88.9025 128.031 -1176.62 ENERGY: 3458900 6428.0144 12174.1086 4968.0839 247.1641 -113521.1869 1108.0263 2.5994 0.0000 35099.2147 -53493.9756 307.5175 -88593.1903 -53305.3758 306.8192 -12205.8239 48.9588 455034.4102 -6.9440 -7.6181 SMD 3459000 -18.0176 -9.44625 -29.045 0 0 -11.6017 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3459000 -11258.2 327.394 1.0424 327.394 -11986.3 -88.6835 7.43867 -87.7587 -13048.2 GPRESSURE: 3459000 860.875 111.113 -140.65 147.107 295.164 -57.63 -222.787 -104.594 -1013.09 PRESSAVG: 3459000 747.579 -3.01107 52.7307 -3.01107 370.264 81.2412 67.859 86.9889 -1093.56 GPRESSAVG: 3459000 749.179 -7.9983 41.7453 2.03626 371.805 83.719 79.1418 87.4608 -1093.81 TIMING: 3459000 CPU: 80497.2, 0.0233175/step Wall: 80497.2, 0.0233175/step, 16.4583 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3459000 6471.0985 12178.0022 5023.9208 254.4072 -113640.2420 1424.7116 0.8270 0.0000 34849.5847 -53437.6900 305.3304 -88287.2747 -53255.3813 307.7321 -12097.5912 47.6510 454720.2693 8.0930 9.0591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3459000 WRITING COORDINATES TO DCD FILE AT STEP 3459000 WRITING COORDINATES TO RESTART FILE AT STEP 3459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3459000 FINISHED WRITING RESTART VELOCITIES SMD 3459100 -17.9009 -9.4913 -29.2688 0 -0 3.87543 PRESSURE: 3459100 -11468.2 -49.8989 437.993 -49.8989 -12046.4 90.9586 433.029 96.1609 -13269.2 GPRESSURE: 3459100 727.097 -89.1998 185.167 0.376308 57.9054 -18.8233 283.248 -166.451 -899.611 PRESSAVG: 3459100 800.359 19.0663 68.6411 19.0663 259.653 22.3954 68.5997 26.0436 -1090.57 GPRESSAVG: 3459100 800.097 10.7157 74.7011 20.7541 264.719 24.2413 54.8572 26.9757 -1088.36 ENERGY: 3459100 6476.8282 12329.0753 5023.0538 250.3519 -113718.5615 1199.7401 1.1876 0.0000 35033.6289 -53404.6956 306.9429 -88438.3245 -53229.7032 307.5161 -12261.3084 -38.2031 453961.8674 -10.1854 -7.8477 SMD 3459200 -18.298 -10.0176 -29.3959 0 -0 12.6382 PRESSURE: 3459200 -11008.6 25.2888 173.791 25.2888 -11785.5 276.39 172.206 287.076 -13283.9 GPRESSURE: 3459200 1095.98 -64.9844 167.578 -47.1669 476.238 46.4016 151.32 33.5075 -1255.36 PRESSAVG: 3459200 802.546 18.1818 41.4505 18.1818 308.838 11.7386 33.6567 18.3137 -1046.32 GPRESSAVG: 3459200 799.198 17.9093 47.7412 15.4654 315.145 12.2708 41.6713 13.3564 -1056.74 ENERGY: 3459200 6357.9926 12356.1685 4994.8021 256.9073 -113438.7457 1093.2839 1.1091 0.0000 34979.4171 -53399.0651 306.4679 -88378.4821 -53216.7831 308.1732 -12026.0218 105.6181 454582.4718 21.6895 19.2012 SMD 3459300 -18.1895 -10.431 -29.7526 0 -0 37.3549 PRESSURE: 3459300 -11316.6 -177.35 422.743 -177.35 -12034.1 204.2 416.749 216.49 -13785.5 GPRESSURE: 3459300 761.792 -166.013 248.446 -275.909 375.574 88.6416 217.669 -124.729 -1443.83 PRESSAVG: 3459300 781.708 19.0987 65.7281 19.0987 300.291 50.8006 60.2255 62.5694 -1125.54 GPRESSAVG: 3459300 790.59 25.3267 69.3632 14.7476 293.252 55.5615 58.1666 65.063 -1125.68 ENERGY: 3459300 6425.4431 12254.1531 4999.7616 256.2826 -113699.9586 1254.0661 0.7910 0.0000 35049.4126 -53460.0484 307.0812 -88509.4609 -53272.6016 308.0385 -12378.6980 -102.1545 454432.2028 -14.5147 -13.9466 SMD 3459400 -17.8938 -9.98423 -29.6894 0 -0 32.8885 PRESSURE: 3459400 -11528.8 57.871 47.8935 57.871 -11709.1 158.156 43.3193 165.5 -13634.3 GPRESSURE: 3459400 592.751 130.874 -46.3384 145.662 405.202 -216.054 -195.433 45.1579 -1352.2 PRESSAVG: 3459400 819.64 14.3146 18.3821 14.3146 361.857 -6.63821 13.0096 6.53426 -1112.23 GPRESSAVG: 3459400 816.984 18.6804 1.1487 33.7729 360.196 -7.5533 19.1232 1.49127 -1107.91 ENERGY: 3459400 6359.5822 12132.9216 5039.7175 247.1532 -113447.2233 1131.4009 0.5227 0.0000 35041.4650 -53494.4602 307.0115 -88535.9252 -53307.7201 307.0106 -12290.7229 -118.0826 454794.4778 23.0891 23.0902 SMD 3459500 -17.4845 -9.56851 -29.555 0 -0 23.4823 PRESSURE: 3459500 -10597.8 -291.171 144.08 -291.171 -11643.3 -126.496 150.656 -121.413 -12819.8 GPRESSURE: 3459500 1250.85 -170.61 123.237 -54.7315 595.088 -197.553 99.344 134.016 -945.145 PRESSAVG: 3459500 743.901 -9.42794 63.0735 -9.42794 270.09 46.6228 66.8669 54.0768 -1122.84 GPRESSAVG: 3459500 738.911 -8.61357 71.7359 -13.5344 281.183 49.7775 57.087 63.839 -1121.8 ENERGY: 3459500 6396.1475 12177.5231 5021.8206 275.2366 -113849.9175 1520.9804 0.8579 0.0000 34853.5407 -53603.8106 305.3650 -88457.3513 -53420.3414 306.9854 -11686.9642 300.2632 455207.7483 -36.2826 -33.9004 SMD 3459600 -17.3965 -9.23622 -29.3674 0 -0 10.3782 PRESSURE: 3459600 -11396.6 -396.494 -20.0857 -396.494 -11610.9 45.9827 -7.1535 49.7391 -13194.3 GPRESSURE: 3459600 973.054 -202.788 -44.5836 -205.271 765.586 -19.5223 142.452 97.0083 -926.915 PRESSAVG: 3459600 753.212 -37.9962 101.877 -37.9962 447.441 20.5734 114.945 23.5186 -1129.62 GPRESSAVG: 3459600 759.637 -39.9668 104.764 -48.0723 447.293 12.5329 129.431 27.278 -1133.02 ENERGY: 3459600 6390.9002 12055.3054 5020.5382 245.3625 -113617.1766 1404.2464 0.8522 0.0000 34937.2425 -53562.7291 306.0984 -88499.9717 -53380.3184 306.6076 -12067.2345 270.5751 455884.6253 23.6778 24.6372 SMD 3459700 -17.6957 -9.75923 -29.5926 0 -0 25.9546 PRESSURE: 3459700 -11906.1 -437.151 97.0166 -437.151 -12053 343.039 101.927 345.296 -13677.6 GPRESSURE: 3459700 636.327 -190.954 -35.29 -155.883 381.953 37.9956 60.6901 143.445 -1343.73 PRESSAVG: 3459700 702.95 -22.6326 112.678 -22.6326 487.003 77.1409 121.582 80.2982 -1207.78 GPRESSAVG: 3459700 706.197 -26.9702 115.155 -21.6774 477.32 73.1999 122.37 76.9739 -1196.95 ENERGY: 3459700 6474.2428 12332.7087 4917.1987 235.6997 -113944.2630 1467.9878 0.7819 0.0000 35009.9058 -53505.7376 306.7350 -88515.6434 -53320.6282 308.0516 -12545.5432 -108.4837 455724.6095 -5.9441 -4.4785 SMD 3459800 -17.8672 -9.87941 -29.3754 0 -0 10.7962 PRESSURE: 3459800 -12025.2 -105.095 26.952 -105.095 -12369.1 -89.9548 47.0216 -89.0426 -13213.2 GPRESSURE: 3459800 427.038 54.6349 7.13591 36.8087 -57.5045 -220.73 251.943 -180.072 -1171.77 PRESSAVG: 3459800 812.192 -166.707 104.595 -166.707 417.706 -63.9874 113.818 -60.6779 -1089.42 GPRESSAVG: 3459800 806.412 -161.26 95.4456 -167.138 416.527 -56.5924 108.418 -70.4707 -1102.61 ENERGY: 3459800 6300.8420 12192.7517 4959.2628 244.0013 -113107.0620 965.7592 2.4758 0.0000 35004.8586 -53437.1106 306.6908 -88441.9692 -53242.2117 306.9373 -12535.8389 -267.4106 457607.3902 46.8265 40.1085 SMD 3459900 -17.8183 -9.62841 -29.1825 0 0 -2.67709 PRESSURE: 3459900 -12265.1 -62.9272 368.945 -62.9272 -11751.6 -293.376 392.51 -294.893 -14291.6 GPRESSURE: 3459900 199.568 38.3027 229.798 237.91 411.633 -212.179 392.269 -371.419 -1897.23 PRESSAVG: 3459900 740.798 -69.6561 208.047 -69.6561 437.795 -83.9206 230.576 -86.4757 -1271.6 GPRESSAVG: 3459900 743.062 -56.997 198.249 -63.402 438.156 -74.9585 233.416 -75.318 -1263.22 ENERGY: 3459900 6455.1715 12144.0823 4982.2901 241.4389 -113452.8796 1139.9507 1.9507 0.0000 35155.5692 -53332.4263 308.0112 -88487.9954 -53141.7700 307.3824 -12769.4315 -428.6757 456029.6652 -31.0027 -27.3342 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3460000 -18.1916 -9.51172 -28.8862 0 0 -23.3293 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3460000 -11470.8 40.6085 -4.49077 40.6085 -11510.7 -172.537 6.87569 -157.697 -12768.1 GPRESSURE: 3460000 956.962 110.004 50.2536 -11.5272 891.405 -128.773 85.2455 -140.429 -680.403 PRESSAVG: 3460000 629.249 -9.69746 64.6285 -9.69746 493.71 -44.3474 79.7885 -36.8891 -1189.79 GPRESSAVG: 3460000 640.584 -18.7111 77.6497 -22.0548 492.624 -49.6403 83.7876 -40.9057 -1196.52 TIMING: 3460000 CPU: 80520.6, 0.0233584/step Wall: 80520.6, 0.0233584/step, 16.4806 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460000 6289.4394 12185.2559 4992.5861 252.7790 -113672.3679 1311.9435 1.1466 0.0000 35286.4841 -53352.7334 309.1582 -88639.2175 -53159.3900 308.3046 -11916.5458 389.3214 454252.6979 -22.2768 -21.1053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3460000 WRITING COORDINATES TO DCD FILE AT STEP 3460000 WRITING COORDINATES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART VELOCITIES SMD 3460100 -18.6372 -9.46369 -28.8773 0 0 -24.0181 PRESSURE: 3460100 -11844.1 122.443 498.083 122.443 -12391.6 72.8102 519.368 89.8073 -13676.8 GPRESSURE: 3460100 212.898 286.583 5.2961 200.582 62.5859 -30.5396 266.835 59.8506 -1666.44 PRESSAVG: 3460100 617.836 -9.44029 132.452 -9.44029 465.477 -100.549 148.264 -84.3897 -1122.62 GPRESSAVG: 3460100 608.933 -22.5291 137.018 -2.19539 466.841 -113.409 130.888 -74.5903 -1121.44 ENERGY: 3460100 6376.1393 12240.8541 4989.9439 260.5131 -113543.9732 1056.5049 1.5180 0.0000 35189.1442 -53429.3558 308.3054 -88618.4999 -53239.9340 307.5258 -12637.5049 -463.6505 455424.9799 -13.1035 -15.2204 SMD 3460200 -18.0249 -9.58106 -29.0525 0 0 -11.9186 PRESSURE: 3460200 -11779 -20.2538 238.6 -20.2538 -11387.6 -89.8605 246.046 -68.2609 -13034.6 GPRESSURE: 3460200 489.266 139.278 -13.5807 249.698 977.785 50.0192 57.2303 14.4372 -902.752 PRESSAVG: 3460200 570.824 18.5327 155.876 18.5327 506.884 -66.4954 167.249 -46.0158 -1083.33 GPRESSAVG: 3460200 562.605 32.2409 151.333 11.1381 508.994 -57.6215 170.271 -60.6764 -1073.83 ENERGY: 3460200 6459.0669 12115.9923 4997.3954 249.0875 -113734.3694 1242.4453 1.8938 0.0000 35258.8843 -53409.6040 308.9164 -88668.4883 -53228.2035 308.5874 -12067.0600 188.0995 454858.1991 -1.8749 -0.7432 LDB: ============= START OF LOAD BALANCING ============== 80569.7 LDB: ============== END OF LOAD BALANCING =============== 80569.7 SMD 3460300 -17.6811 -9.67973 -29.1142 0 0 -7.70067 PRESSURE: 3460300 -11787.9 -25.1069 260.682 -25.1069 -12209 -212.68 279.022 -181.782 -12721 GPRESSURE: 3460300 791.868 -81.9024 273.079 36.6087 359.362 -113.165 10.2517 -54.7902 -635.303 PRESSAVG: 3460300 591.143 -19.4952 107.816 -19.4952 441.259 3.18291 120.457 25.4869 -991.662 GPRESSAVG: 3460300 602.931 -22.1677 107.383 -4.01091 430.523 3.89949 116.582 37.9547 -998.028 ENERGY: 3460300 6385.8480 12051.9072 5028.0079 250.1964 -113395.4537 1097.3788 2.8772 0.0000 35204.2340 -53375.0042 308.4376 -88579.2382 -53187.9459 307.9324 -12239.3066 171.9758 455407.7985 13.5797 11.8085 LDB: ============= START OF LOAD BALANCING ============== 80572 LDB: TIME 80572 LOAD: AVG 1.53896 MAX 1.58714 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25684 LDB: TIME 80572 LOAD: AVG 1.53896 MAX 1.58714 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25684 LDB: ============== END OF LOAD BALANCING =============== 80572 SMD 3460400 -17.6552 -9.70552 -29.2911 0 -0 4.52459 PRESSURE: 3460400 -11782.2 232.863 -66.7451 232.863 -12075.7 -153.24 -61.1304 -121.764 -12846.6 GPRESSURE: 3460400 701.98 237.043 -3.39076 235.829 420.378 -109.62 -4.52169 -85.1995 -855.615 PRESSAVG: 3460400 623.994 54.8355 77.2321 54.8355 382.359 80.653 87.2561 111.328 -987.935 GPRESSAVG: 3460400 615.559 56.8929 84.7253 45.3956 378.013 82.357 85.2014 110.156 -996.708 ENERGY: 3460400 6453.1297 12196.9993 5061.0867 253.3066 -113989.6130 1467.5781 2.7175 0.0000 35269.2254 -53285.5697 309.0070 -88554.7951 -53094.9802 307.8170 -12234.8454 88.9145 455079.5918 6.1394 -1.0451 SMD 3460500 -17.5431 -9.46437 -28.9428 0 0 -19.7469 PRESSURE: 3460500 -10877.3 164.233 117.248 164.233 -11474.2 -71.1877 125.588 -30.6669 -12564.8 GPRESSURE: 3460500 1238.49 360.123 196.466 156.328 605.655 -211.294 68.5938 -65.5664 -424.488 PRESSAVG: 3460500 704.478 144.661 55.825 144.661 307.377 -95.8936 63.0134 -61.0513 -1049.6 GPRESSAVG: 3460500 699.539 138.551 46.6936 149.709 310.692 -96.6363 78.4798 -60.0949 -1048.04 ENERGY: 3460500 6397.2111 12179.0210 4996.3405 244.7067 -113762.5483 1547.7923 4.0112 0.0000 35066.4425 -53327.0229 307.2304 -88393.4654 -53141.9214 308.4230 -11638.7869 473.2186 456294.4051 -12.5802 -12.6024 SMD 3460600 -17.9242 -9.36983 -28.9223 0 0 -21.2384 PRESSURE: 3460600 -10908.5 -86.6351 147.293 -86.6351 -12011 14.221 148.132 41.8649 -13085 GPRESSURE: 3460600 681.938 116.53 36.4137 54.8227 -51.715 -137.402 109.86 -63.6856 -1211.64 PRESSAVG: 3460600 814.624 -16.5563 -42.8852 -16.5563 332.793 -7.88449 -34.4353 23.8932 -1085.43 GPRESSAVG: 3460600 816.002 -10.4865 -45.522 -21.1517 336.155 -7.60504 -39.1867 20.0262 -1078.03 ENERGY: 3460600 6397.3281 12273.7337 4993.3529 252.2150 -113321.5493 1121.0266 2.6165 0.0000 35063.2806 -53217.9958 307.2027 -88281.2764 -53032.4805 307.4960 -12001.4837 -193.8053 456540.3328 20.6639 24.7080 SMD 3460700 -17.9897 -9.40152 -28.7651 0 0 -32.2327 PRESSURE: 3460700 -11352.1 -244.462 261.638 -244.462 -12320.6 -38.9171 260.872 -17.0662 -12926.4 GPRESSURE: 3460700 446.354 -232.694 262.277 -129.69 -84.1641 -11.167 321.471 80.7256 -1199.9 PRESSAVG: 3460700 666.76 -8.73464 124.153 -8.73464 251.505 16.3787 120.256 41.3693 -975.251 GPRESSAVG: 3460700 679.364 -14.4183 142.119 -11.568 253.603 9.13235 115.518 44.879 -977.411 ENERGY: 3460700 6411.0257 12068.5066 5010.5736 244.0172 -113393.4834 1124.8519 1.6099 0.0000 35252.1533 -53280.7453 308.8574 -88532.8985 -53090.4802 307.9189 -12199.7011 -279.2376 456467.5470 -18.9955 -14.8146 SMD 3460800 -17.8135 -9.48456 -28.8267 0 0 -28.0216 PRESSURE: 3460800 -11229.1 -490.721 163.475 -490.721 -11703.7 -62.2769 157.348 -26.1556 -12858.5 GPRESSURE: 3460800 866.935 -288.648 202.717 -268.049 390.412 -1.35578 67.2031 -15.1882 -879.233 PRESSAVG: 3460800 734.821 15.2983 33.2851 15.2983 370.787 -2.00139 29.8399 24.9374 -1009.98 GPRESSAVG: 3460800 724.63 13.281 34.6172 20.275 389.285 8.19748 26.0685 24.6249 -1009.06 ENERGY: 3460800 6319.1375 12171.7619 5002.7354 248.9062 -113682.0631 1284.6899 2.6539 0.0000 35222.3191 -53429.8592 308.5961 -88652.1783 -53236.8451 308.4846 -11930.4315 126.0379 455513.3724 31.8763 34.9514 SMD 3460900 -17.7055 -9.52371 -28.8248 0 0 -28.2231 PRESSURE: 3460900 -11950.6 -268.179 333.282 -268.179 -12545 25.8672 336.828 60.844 -13266.2 GPRESSURE: 3460900 487.081 -4.43522 115.507 -55.9623 44.3859 79.2837 338.813 105.468 -1216.22 PRESSAVG: 3460900 676.405 -83.5029 210.498 -83.5029 405.029 38.4793 207.769 76.1894 -1108.38 GPRESSAVG: 3460900 681.717 -86.5599 184.201 -82.3803 405.567 34.6263 219.535 71.5132 -1112.6 ENERGY: 3460900 6410.9395 12334.7256 5015.0528 233.5983 -113082.1106 902.4643 2.6498 0.0000 34861.0634 -53321.6169 305.4310 -88182.6803 -53144.7892 307.3955 -12587.2681 -228.2509 456994.6920 -8.9807 -8.4377 SMD 3461000 -17.633 -9.12324 -28.8394 0 0 -27.2747 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3461000 -11593.2 -357.201 261.653 -357.201 -12739.9 -5.98224 258.097 27.2701 -13220.8 GPRESSURE: 3461000 782.61 -288.024 299.045 -195.11 318.995 -49.3902 118.801 -50.5315 -1005.3 PRESSAVG: 3461000 682.512 -63.7105 118.444 -63.7105 480.265 -39.681 117.813 -5.67126 -1092.86 GPRESSAVG: 3461000 679.791 -60.4634 123.334 -67.611 474.694 -42.7304 122.408 -1.90399 -1092.56 TIMING: 3461000 CPU: 80543.9, 0.0233676/step Wall: 80543.9, 0.0233676/step, 16.4806 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3461000 6489.8139 12262.8220 5060.0136 220.3130 -113635.3078 1300.2490 2.3091 0.0000 35081.4605 -53218.3266 307.3619 -88299.7871 -53033.3445 307.5553 -12517.9649 32.1025 456429.5151 23.3067 20.6416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3461000 WRITING COORDINATES TO DCD FILE AT STEP 3461000 WRITING COORDINATES TO RESTART FILE AT STEP 3461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3461000 FINISHED WRITING RESTART VELOCITIES SMD 3461100 -17.586 -9.3493 -28.9431 0 0 -20.1416 PRESSURE: 3461100 -11575.4 109.763 220.157 109.763 -12364.4 -201.528 232.251 -170.06 -13303.2 GPRESSURE: 3461100 771.691 -26.233 186.195 -96.1668 339.225 -81.3348 156.616 -174.33 -1085.51 PRESSAVG: 3461100 698.738 -62.4876 17.0902 -62.4876 351.774 48.7032 20.3973 82.1856 -1045.86 GPRESSAVG: 3461100 691.57 -65.9922 35.2989 -63.4358 345.018 46.3998 14.409 78.1152 -1047.49 ENERGY: 3461100 6355.5125 12366.6960 5021.2645 220.5239 -113529.5133 1066.3279 2.6999 0.0000 35166.7668 -53329.7218 308.1093 -88496.4886 -53143.2843 307.7058 -12414.3705 8.4702 456428.8082 1.5516 -3.6335 SMD 3461200 -17.6163 -9.3552 -29.0658 0 0 -11.6844 PRESSURE: 3461200 -11764.2 184.117 -77.1076 184.117 -12363.8 -169.036 -51.6592 -128.598 -14024.6 GPRESSURE: 3461200 664.163 95.2559 83.3953 214.688 -205.334 4.58333 135.628 20.1026 -1652.73 PRESSAVG: 3461200 798.483 34.2087 29.0984 34.2087 371.746 -75.5806 45.4878 -42.2903 -1130.68 GPRESSAVG: 3461200 798.96 38.8862 16.4446 35.5405 363.021 -67.2597 49.5592 -42.34 -1134.93 ENERGY: 3461200 6356.8324 12396.6485 4995.5498 228.7003 -113605.5357 1088.5082 4.2849 0.0000 35130.9207 -53404.0908 307.7953 -88535.0116 -53210.6819 307.7520 -12717.4988 -397.9683 456041.2917 13.1843 9.0158 SMD 3461300 -17.4685 -9.39425 -29.2122 0 0 -1.58436 PRESSURE: 3461300 -10977.4 -30.8311 -238.331 -30.8311 -11968.9 -393.28 -230.229 -373.6 -13394.6 GPRESSURE: 3461300 919.917 -173.146 -135.59 -63.972 319.192 -220.383 -133.554 -36.4432 -1415.22 PRESSAVG: 3461300 813.346 -37.0521 -41.2999 -37.0521 453.071 -97.8523 -28.0655 -69.316 -1216.85 GPRESSAVG: 3461300 816 -42.1835 -45.4624 -41.4072 460.024 -101.141 -33.5706 -57.511 -1210.8 ENERGY: 3461300 6401.4063 12191.4481 5027.6626 251.4801 -113732.6436 1419.2541 2.2419 0.0000 35105.7168 -53333.4337 307.5745 -88439.1505 -53143.2968 308.3340 -12113.6195 -58.7040 455260.3761 16.5212 21.7420 SMD 3461400 -17.2478 -9.50756 -29.0648 0 0 -11.8942 PRESSURE: 3461400 -10807.9 48.5096 -284.271 48.5096 -11822.8 -210.767 -284.653 -202.774 -13060.9 GPRESSURE: 3461400 841.145 -85.9527 -226.354 -51.2035 479.961 -131.353 -91.4328 -128.308 -1363.29 PRESSAVG: 3461400 724.606 -41.911 25.5726 -41.911 458.445 -102.022 30.8297 -88.6032 -1298.98 GPRESSAVG: 3461400 731.519 -40.466 20.2908 -31.1577 456.589 -97.3973 44.4949 -96.2687 -1305.4 ENERGY: 3461400 6351.0432 12298.6509 5016.8301 220.9501 -113776.2238 1365.0935 0.8849 0.0000 35049.8348 -53472.9363 307.0849 -88522.7711 -53291.2568 307.6267 -11897.2104 -14.0610 455263.9969 -38.6446 -39.0972 SMD 3461500 -17.426 -9.38662 -28.8648 0 0 -25.8624 PRESSURE: 3461500 -11888.2 245.086 -115.605 245.086 -12235.5 -162.711 -102.534 -153.637 -13336.7 GPRESSURE: 3461500 600.811 134.128 -76.521 63.9735 297.752 -36.9311 40.1774 -36.9003 -1117.71 PRESSAVG: 3461500 728.458 -10.0754 47.8459 -10.0754 426.676 -150.485 53.1416 -142.447 -1114.87 GPRESSAVG: 3461500 726.602 -1.93451 53.7253 -20.5591 433.047 -161.307 40.6906 -139.221 -1109.21 ENERGY: 3461500 6414.8219 12195.4536 5000.5708 239.2009 -113939.8995 1438.0332 1.8452 0.0000 35082.5241 -53567.4499 307.3713 -88649.9740 -53386.1259 308.7305 -12486.7973 -73.0480 455652.4554 13.4214 16.8139 SMD 3461600 -17.9597 -9.41121 -29.0069 0 0 -16.0547 PRESSURE: 3461600 -11521.1 -135.799 -76.1659 -135.799 -11581.4 -191.104 -59.4291 -184.464 -13285.4 GPRESSURE: 3461600 831.514 34.3911 -126.378 -196.224 610.099 -166.866 89.6832 -86.4086 -1420.12 PRESSAVG: 3461600 671.068 -39.9035 -23.7398 -39.9035 508.898 -67.283 -14.5233 -59.4085 -1178.27 GPRESSAVG: 3461600 675.318 -51.42 -24.7708 -30.945 504.503 -59.218 -17.3104 -65.0284 -1172.45 ENERGY: 3461600 6320.8040 12197.1640 5070.6539 259.4375 -113551.4106 1193.7414 2.3365 0.0000 34913.5767 -53593.6966 305.8910 -88507.2732 -53402.8079 307.4293 -12129.3135 7.1630 456361.6479 0.5665 2.4579 SMD 3461700 -17.9708 -9.54732 -28.7871 0 0 -31.401 PRESSURE: 3461700 -11921.3 -69.9945 435.196 -69.9945 -11694.1 -1.07603 458.036 3.76582 -12908.6 GPRESSURE: 3461700 492.726 -44.6636 315.552 -78.7595 670.083 48.1765 222.053 85.4301 -921.585 PRESSAVG: 3461700 695.09 59.662 58.6901 59.662 498.002 -76.0082 82.2476 -67.4278 -1196.16 GPRESSAVG: 3461700 686.018 64.7763 58.0137 68.0126 497.094 -81.6896 77.8097 -61.3071 -1200.84 ENERGY: 3461700 6263.3738 12207.3740 4986.4586 237.8115 -113776.8305 1391.8656 2.4230 0.0000 35204.7649 -53482.7591 308.4423 -88687.5240 -53297.6295 307.4039 -12174.6827 80.4080 455948.7708 -1.0214 -5.9108 SMD 3461800 -17.7494 -9.56649 -29.1857 0 0 -3.76962 PRESSURE: 3461800 -11575.9 329.64 5.89953 329.64 -11307.6 -217.035 16.2611 -204.137 -13071.3 GPRESSURE: 3461800 740.111 120.456 53.4371 55.7668 955.739 -340.87 65.8281 -174.489 -619.32 PRESSAVG: 3461800 710.927 56.9236 48.0177 56.9236 387.404 -107.828 65.9934 -100.887 -1148.64 GPRESSAVG: 3461800 711.683 60.4748 47.0228 44.0101 379.639 -102.944 74.9686 -108.577 -1143.64 ENERGY: 3461800 6406.0517 12207.8609 4994.1217 237.1346 -113940.2050 1596.2735 1.4228 0.0000 35024.6430 -53472.6969 306.8641 -88497.3399 -53298.2195 307.9191 -11984.9270 358.8432 456126.1489 -16.7700 -17.4393 SMD 3461900 -17.3868 -9.4494 -28.9795 0 0 -18.1657 PRESSURE: 3461900 -11528.4 121.43 -45.5806 121.43 -11937.1 -149.698 -37.8552 -147.172 -13847.5 GPRESSURE: 3461900 686.825 -9.28091 -19.0192 108.271 149.151 -60.3074 3.54258 39.3837 -1317.35 PRESSAVG: 3461900 721.579 69.3292 52.1928 69.3292 413.726 -70.015 60.1468 -63.4236 -1106.16 GPRESSAVG: 3461900 730.935 58.4491 51.099 76.2539 412.988 -67.7434 57.3866 -66.5747 -1104.76 ENERGY: 3461900 6454.3803 12236.6255 4972.8058 237.7622 -113465.8838 1264.5616 1.5815 0.0000 34904.9462 -53393.2207 305.8154 -88298.1670 -53214.7156 307.5338 -12437.6752 -160.4588 457317.0534 9.7165 13.0547 SMD 3462000 -17.2793 -9.49667 -29.0056 0 0 -16.4269 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3462000 -11367.2 -57.0357 27.7468 -57.0357 -11904 -459.36 26.3262 -458.343 -13306.4 GPRESSURE: 3462000 719.174 -30.7339 14.5234 18.4938 157.187 -86.6732 -143.819 -135.038 -1136.32 PRESSAVG: 3462000 805.737 -37.3293 -64.3816 -37.3293 343.862 -135.367 -60.4825 -130.777 -1152.03 GPRESSAVG: 3462000 795.044 -34.2954 -55.2189 -34.4692 356.466 -134.455 -63.3589 -123.296 -1160.7 TIMING: 3462000 CPU: 80567.3, 0.0233843/step Wall: 80567.3, 0.0233843/step, 16.4859 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3462000 6306.7800 12381.9065 5010.3236 257.8980 -113762.5731 1401.9061 1.4211 0.0000 35061.3369 -53341.0009 307.1856 -88402.3379 -53154.8453 308.5998 -12192.5195 -86.6527 456423.4504 -0.8105 -3.0640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3462000 WRITING COORDINATES TO DCD FILE AT STEP 3462000 WRITING COORDINATES TO RESTART FILE AT STEP 3462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3462000 FINISHED WRITING RESTART VELOCITIES SMD 3462100 -17.2152 -9.54518 -29.2268 0 0 -1.12648 PRESSURE: 3462100 -11177 -111.885 -123.548 -111.885 -11563.4 -376.798 -115.154 -378.071 -13040.4 GPRESSURE: 3462100 1062.97 -19.363 104.184 38.4063 631.334 -205.029 -38.2512 -309.721 -972.47 PRESSAVG: 3462100 810.208 31.2863 -42.1631 31.2863 395.985 1.60596 -37.1718 0.367018 -1235.93 GPRESSAVG: 3462100 812.8 35.372 -47.4997 18.2418 397.443 -2.99774 -43.0918 -6.80057 -1236.55 ENERGY: 3462100 6303.7882 12176.1106 5048.4055 245.7186 -113621.9373 1356.5882 1.7787 0.0000 35147.7697 -53341.7778 307.9429 -88489.5474 -53148.8105 308.3258 -11926.9290 240.6103 456874.6423 -9.9109 -8.7691 SMD 3462200 -17.5055 -9.51371 -29.3613 0 -0 8.15048 PRESSURE: 3462200 -11304.5 -161.915 102.294 -161.915 -12273.5 -317.477 120.901 -321.522 -13308.2 GPRESSURE: 3462200 801.489 109.658 97.2743 128.28 152.82 -242.545 97.0373 -114.619 -1302.79 PRESSAVG: 3462200 819.339 36.7122 53.7279 36.7122 333.712 -199 68.0064 -197.619 -1184.79 GPRESSAVG: 3462200 822.946 29.7251 45.7646 41.8354 332.442 -199.723 77.3393 -188.857 -1178.68 ENERGY: 3462200 6407.4827 12284.8370 5029.7172 258.9519 -113975.8936 1427.6693 2.2861 0.0000 35305.3417 -53259.6077 309.3234 -88564.9494 -53077.3283 308.8136 -12295.3758 -116.1592 455613.2624 -10.5807 -7.7651 SMD 3462300 -17.6914 -9.11852 -29.0221 0 0 -15.4878 PRESSURE: 3462300 -10955.5 -274.574 36.194 -274.574 -11671.9 -85.9672 41.0275 -93.3352 -12934.8 GPRESSURE: 3462300 1438.34 -95.5078 -28.5904 -80.5995 1137.78 54.3709 -63.3572 20.0144 -785.939 PRESSAVG: 3462300 964.766 37.0727 80.5973 37.0727 371.241 -149.539 97.4058 -155.442 -1265.58 GPRESSAVG: 3462300 961.643 38.2875 86.8436 35.2829 374.96 -154.09 97.3895 -154.392 -1267.18 ENERGY: 3462300 6400.5763 12329.8823 5035.0402 249.4500 -114026.0334 1628.0956 0.9479 0.0000 35188.1399 -53193.9011 308.2966 -88382.0410 -53007.3175 309.3787 -11854.0527 596.7274 455801.0069 23.4746 23.1408 SMD 3462400 -17.4656 -9.21815 -29.4948 0 -0 17.2847 PRESSURE: 3462400 -11747.4 144.228 154.682 144.228 -12054.2 36.2984 168.257 35.5671 -13525.1 GPRESSURE: 3462400 670.19 145.916 79.9736 159.97 256.461 -15.1703 79.1695 0.629618 -1331.15 PRESSAVG: 3462400 935.919 -70.8277 6.22598 -70.8277 376.691 -100.758 16.4398 -103.329 -1285.61 GPRESSAVG: 3462400 933.922 -71.1478 -0.217168 -64.4829 368.362 -102.265 10.3773 -105.42 -1289.45 ENERGY: 3462400 6420.9076 12277.2187 5037.6934 261.7245 -113170.3013 1036.2826 1.6375 0.0000 34923.4901 -53211.3468 305.9779 -88134.8369 -53027.0227 307.8552 -12442.2267 -134.8316 457631.2952 9.0013 4.2781 SMD 3462500 -17.9301 -9.19388 -29.1342 0 0 -7.83683 PRESSURE: 3462500 -11182.7 41.8065 -353.425 41.8065 -11736.9 -32.8353 -347.584 -31.0906 -12660.6 GPRESSURE: 3462500 988.107 -22.7985 -209.732 57.076 675.13 -6.5043 -173.193 28.0945 -490.876 PRESSAVG: 3462500 813.996 28.0338 48.0626 28.0338 325.536 -112.365 54.8855 -111.013 -1265.43 GPRESSAVG: 3462500 814.388 36.6678 45.9668 27.9949 329.511 -106.317 63.3391 -104.961 -1268.05 ENERGY: 3462500 6385.5912 12213.1574 5041.7253 245.7434 -113507.7129 1278.9434 1.9328 0.0000 35212.1440 -53128.4755 308.5069 -88340.6195 -52943.6801 308.4402 -11860.0848 390.7866 456068.6783 -41.9659 -41.3838 SMD 3462600 -17.7097 -9.09856 -29.7049 0 -0 31.7457 PRESSURE: 3462600 -10879.1 33.9661 -37.246 33.9661 -12386.8 56.8657 -39.6474 69.3121 -13778.7 GPRESSURE: 3462600 960.889 24.9425 -93.1224 98.3887 -128.241 182.539 38.938 29.1504 -1555.09 PRESSAVG: 3462600 857.432 -63.8418 -20.8273 -63.8418 421.433 -126.849 -22.185 -119.768 -1212.42 GPRESSAVG: 3462600 859.088 -60.0385 -11.3137 -60.9019 417.853 -115.924 -26.918 -125.238 -1205 ENERGY: 3462600 6491.8183 12251.7813 5040.0386 240.9823 -113441.8224 1226.6671 1.7511 0.0000 35139.5113 -53049.2723 307.8705 -88188.7836 -52870.1344 309.2464 -12348.1978 -240.8141 456925.6806 22.1492 23.9811 SMD 3462700 -17.2428 -8.76577 -29.4807 0 -0 16.0999 PRESSURE: 3462700 -10892.7 173.491 -193.349 173.491 -11878.2 -204.148 -194.552 -198.051 -13762 GPRESSURE: 3462700 1070.85 80.5501 -34.7628 465.506 264.269 -78.1625 -193.219 57.8379 -1347.19 PRESSAVG: 3462700 846.405 -48.1589 -104.496 -48.1589 440.713 -113.56 -103.256 -102.002 -1300.45 GPRESSAVG: 3462700 847.205 -58.2187 -105.622 -55.9719 444.683 -121.383 -101.102 -104.463 -1295.1 ENERGY: 3462700 6460.2200 12303.7052 5047.6371 251.3840 -113486.2566 1273.3300 1.6880 0.0000 35071.1370 -53077.1553 307.2715 -88148.2923 -52892.9724 309.4532 -12177.6145 -4.0246 456104.7752 -4.4442 -1.0707 SMD 3462800 -16.7815 -8.98266 -30.1172 0 -0 60.2527 PRESSURE: 3462800 -11907.7 333.794 -362.04 333.794 -11412 -188.062 -367.007 -177.281 -13161.2 GPRESSURE: 3462800 649.654 262.077 -226.633 140.642 678.226 17.9617 76.276 106.505 -1063.16 PRESSAVG: 3462800 740.953 8.43508 73.2534 8.43508 513.465 -125.391 70.7584 -118.708 -1227.31 GPRESSAVG: 3462800 746.84 3.22751 70.8084 18.6048 508.364 -124.231 78.389 -117.359 -1231.83 ENERGY: 3462800 6414.7988 12227.0907 5060.6014 227.5726 -113404.0538 1338.3710 1.1806 0.0000 35083.6566 -53050.7820 307.3812 -88134.4386 -52870.0864 308.7162 -12160.3218 88.2386 456795.7859 9.0369 7.7922 SMD 3462900 -16.7746 -8.77177 -29.6101 0 -0 24.9497 PRESSURE: 3462900 -11336.2 155.08 27.5451 155.08 -11675.4 -328.974 33.911 -318.699 -13298.3 GPRESSURE: 3462900 635.64 25.4971 173.886 105.199 736.613 50.3296 103.709 -115.262 -919.563 PRESSAVG: 3462900 693.07 -10.1612 4.66288 -10.1612 494.807 -136.695 2.819 -126.999 -1248.36 GPRESSAVG: 3462900 682.831 5.01225 2.91234 -21.5382 504.535 -135.754 -1.56985 -120.78 -1248.92 ENERGY: 3462900 6366.2275 12322.0046 5037.6401 244.4896 -113254.5106 1163.7494 1.3850 0.0000 35127.7582 -52991.2559 307.7676 -88119.0142 -52808.7912 308.6834 -12103.3233 150.8968 456310.3544 -20.1619 -20.5182 SMD 3463000 -16.7517 -8.94042 -29.7101 0 -0 31.8305 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3463000 -11794.4 227.951 -16.0195 227.951 -11645.8 32.0611 0.48965 51.2947 -13426.2 GPRESSURE: 3463000 813.282 -127.249 185.287 126.27 477.035 78.0088 98.2353 75.6296 -1237.41 PRESSAVG: 3463000 807.023 27.7401 123.079 27.7401 476.186 -56.7994 136.977 -44.3836 -1264.06 GPRESSAVG: 3463000 809.384 21.6071 123.841 31.0173 469.312 -64.2671 130.188 -55.3725 -1259.45 TIMING: 3463000 CPU: 80590.6, 0.0232587/step Wall: 80590.6, 0.0232587/step, 16.3909 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3463000 6343.1093 12175.5307 5037.4006 229.0588 -113097.1086 1128.9190 3.6807 0.0000 35179.6196 -52999.7899 308.2219 -88179.4095 -52812.5394 308.2449 -12288.8186 17.6355 456914.7879 6.3844 6.4153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3463000 WRITING COORDINATES TO DCD FILE AT STEP 3463000 WRITING COORDINATES TO RESTART FILE AT STEP 3463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3463000 FINISHED WRITING RESTART VELOCITIES SMD 3463100 -17.5046 -9.23561 -29.8883 0 -0 44.1421 PRESSURE: 3463100 -11886.2 142.457 382.635 142.457 -11880.2 -109.948 420.93 -101.412 -14167.4 GPRESSURE: 3463100 713.352 171.449 404.565 65.7331 299.376 -94.5062 216.262 -65.6427 -1791.69 PRESSAVG: 3463100 849.405 25.7848 108.876 25.7848 422.56 -65.2921 133.829 -49.3127 -1246.89 GPRESSAVG: 3463100 851.396 31.2054 113.363 24.7319 419.489 -60.8759 131.863 -42.8896 -1252.66 ENERGY: 3463100 6467.3416 12319.3891 5008.4027 257.7154 -113428.1164 1315.0235 5.0777 0.0000 35120.3421 -52934.8242 307.7026 -88055.1664 -52744.3505 309.0242 -12644.5793 -259.6552 457646.9527 8.3592 6.0750 SMD 3463200 -18.0678 -9.01449 -29.1332 0 0 -8.3909 PRESSURE: 3463200 -11312.7 -76.3098 -187.506 -76.3098 -12123.1 -429.571 -156.166 -424.207 -13556.1 GPRESSURE: 3463200 633.398 -218.298 -100.3 -135.959 81.0389 -403.262 -312.222 -379.05 -1394.27 PRESSAVG: 3463200 803.084 100.231 138.238 100.231 495.125 -38.7902 174.186 -32.4789 -1288.32 GPRESSAVG: 3463200 802.292 96.8086 129.919 101.637 496.446 -30.9625 178.2 -36.7789 -1289.33 ENERGY: 3463200 6291.4536 12328.8015 4984.0961 258.7353 -113229.2600 1218.2900 4.0801 0.0000 35169.4334 -52974.3699 308.1327 -88143.8034 -52782.0062 308.3743 -12330.6207 -226.6123 458402.1289 3.2964 3.1368 SMD 3463300 -18.3178 -9.16208 -29.4523 0 -0 13.7073 PRESSURE: 3463300 -11101.3 374.711 34.2936 374.711 -11652.4 -92.4897 53.7614 -75.6482 -12915 GPRESSURE: 3463300 893.262 332.752 -51.4389 65.8994 584.501 -38.8822 -77.8604 34.9479 -872.907 PRESSAVG: 3463300 774.988 53.1489 88.0215 53.1489 478.697 -109.8 116.236 -99.3591 -1310.89 GPRESSAVG: 3463300 769.106 65.7963 105.678 51.3874 483.811 -119.793 109.615 -101.565 -1311.56 ENERGY: 3463300 6292.1302 12310.2983 4981.9810 236.0734 -113329.4015 1472.9010 2.0717 0.0000 35136.9450 -52897.0009 307.8481 -88033.9459 -52706.0611 309.1367 -11889.5716 201.6187 457775.4930 -19.0691 -19.5482 SMD 3463400 -18.4147 -9.51325 -29.3927 0 -0 9.49513 PRESSURE: 3463400 -11007.2 -17.2201 -81.6666 -17.2201 -10856.6 -401.058 -73.2606 -378.1 -12871.9 GPRESSURE: 3463400 1042.24 42.0885 -149.04 54.8798 1155.97 -409.304 -50.0818 -370.481 -954.516 PRESSAVG: 3463400 780.126 -26.461 -15.8602 -26.461 484.583 -125.453 -1.21948 -105.216 -1337.58 GPRESSAVG: 3463400 783.381 -46.1649 -22.4513 -19.1006 472.009 -129.726 7.80309 -103.001 -1338.05 ENERGY: 3463400 6367.7648 12197.9332 4961.3413 232.6358 -113306.9309 1410.2924 1.6762 0.0000 35303.1901 -52832.0969 309.3046 -88135.2871 -52646.5407 308.9601 -11578.5603 414.5656 457777.5185 -24.2893 -27.5524 SMD 3463500 -18.0105 -9.35944 -29.3769 0 -0 8.33348 PRESSURE: 3463500 -11070.2 -185.322 174.06 -185.322 -11852.4 -238.944 181.68 -233.512 -13505.4 GPRESSURE: 3463500 827.121 -121.019 77.377 -96.6546 175.952 -105.605 317.241 -307.408 -1415.48 PRESSAVG: 3463500 867.555 -3.75166 -28.745 -3.75166 504.309 -111.774 -20.7942 -97.7349 -1264.04 GPRESSAVG: 3463500 867.14 -0.451866 -36.9258 2.7881 506.744 -109.772 -13.6668 -101.876 -1254.65 ENERGY: 3463500 6465.0728 12348.0243 4998.7139 235.2587 -113658.5415 1503.8879 2.0313 0.0000 35171.6187 -52933.9340 308.1518 -88105.5527 -52753.0761 309.3767 -12142.6802 -137.4680 457967.9292 35.9415 39.7448 SMD 3463600 -18.0531 -9.35078 -29.6181 0 -0 25.0168 PRESSURE: 3463600 -10823.7 -78.5405 -57.5808 -78.5405 -11439.2 151.169 -44.1004 155.758 -13397 GPRESSURE: 3463600 919.706 -29.8216 10.1291 7.8666 874.769 233 171.713 80.1026 -1100.44 PRESSAVG: 3463600 744.887 58.9079 21.6311 58.9079 396.719 -108.113 31.795 -101.992 -1240.61 GPRESSAVG: 3463600 750.878 56.1485 28.8742 52.7251 405.165 -98.5372 37.1479 -106.58 -1238.12 ENERGY: 3463600 6310.2608 12267.8966 5013.4895 224.8441 -113429.7399 1337.2088 2.7809 0.0000 35284.2699 -52988.9892 309.1388 -88273.2592 -52804.7784 309.0430 -11886.6461 231.3450 457617.1181 -33.0023 -27.3585 SMD 3463700 -18.0661 -9.25481 -29.0058 0 0 -17.5934 PRESSURE: 3463700 -10887 52.372 -120.896 52.372 -11590.2 -240.11 -117.419 -235.951 -12964.2 GPRESSURE: 3463700 1317.26 -53.1735 -126.051 -40.1051 951.772 -278.806 -1.48602 -114.045 -1050.61 PRESSAVG: 3463700 778.122 15.9463 -26.3277 15.9463 493.351 -97.015 -14.8124 -91.5444 -1267.92 GPRESSAVG: 3463700 780.253 11.3356 -20.4072 12.1905 488.721 -92.6788 -24.1782 -81.2243 -1272.38 ENERGY: 3463700 6412.8719 12280.2603 5000.3203 238.4818 -113303.9551 1293.7661 2.0434 0.0000 35103.6224 -52972.5888 307.5561 -88076.2112 -52789.9491 308.5713 -11813.7766 406.1382 457018.5030 1.1845 -1.1362 SMD 3463800 -17.406 -9.15174 -29.3439 0 -0 5.83172 PRESSURE: 3463800 -11997 -229.979 283.958 -229.979 -12245.9 153.506 287.276 158.126 -13322.5 GPRESSURE: 3463800 454.472 -175.896 347.586 -76.3015 451.716 28.2277 99.3675 -20.4569 -1328.11 PRESSAVG: 3463800 714.657 91.2529 89.8793 91.2529 459.616 -32.1139 90.0962 -28.1329 -1179.2 GPRESSAVG: 3463800 714.989 98.8916 83.9098 87.1531 462.83 -44.1792 85.3222 -35.5398 -1184.29 ENERGY: 3463800 6542.1133 12215.6862 4986.0434 245.9505 -113477.1606 1289.1860 1.1754 0.0000 35199.3631 -52997.6427 308.3949 -88197.0058 -52820.1940 309.1820 -12521.7771 -140.6394 455709.8933 -1.6417 -2.1567 SMD 3463900 -17.5906 -9.44901 -29.3447 0 -0 5.81244 PRESSURE: 3463900 -11366.5 62.9001 -205.863 62.9001 -11178.9 -184.054 -205.817 -189.434 -13245.5 GPRESSURE: 3463900 916.038 -109.814 72.9157 -7.36231 1048.58 -305.963 -172.5 -160.44 -1162.93 PRESSAVG: 3463900 791.847 27.9221 -42.1726 27.9221 466.003 -76.282 -44.7302 -78.3772 -1273.54 GPRESSAVG: 3463900 786.84 17.8959 -43.3595 40.166 459.181 -72.6613 -36.6089 -75.6154 -1263.33 ENERGY: 3463900 6457.2652 12367.9120 5027.4453 265.1907 -113162.2374 1029.6668 1.0156 0.0000 34988.8507 -53024.8911 306.5505 -88013.7418 -52857.2058 309.0352 -11930.3375 267.2310 456205.7218 -5.2309 -5.7694 SMD 3464000 -18.5136 -9.55838 -29.6346 0 -0 25.8855 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3464000 -11385.2 83.1667 41.6213 83.1667 -11973.5 -81.0173 45.8213 -81.9848 -13660.1 GPRESSURE: 3464000 726.226 -54.7151 110.911 -88.0213 127.296 -126.046 231.738 -41.557 -1584.09 PRESSAVG: 3464000 763.8 11.7243 -136.458 11.7243 443.929 -116.711 -131.732 -116.932 -1207.03 GPRESSAVG: 3464000 767.406 14.3246 -126.884 4.20569 440.951 -116.995 -133.542 -115.789 -1215.53 TIMING: 3464000 CPU: 80614, 0.0233985/step Wall: 80614, 0.0233985/step, 16.483 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3464000 6370.1722 12182.3141 4992.5845 223.3323 -113477.4226 1292.7003 1.3856 0.0000 35380.4295 -53034.5042 309.9813 -88414.9336 -52838.5661 309.0749 -12339.5771 -243.5240 456200.5231 0.2343 -2.3913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3464000 WRITING COORDINATES TO DCD FILE AT STEP 3464000 WRITING COORDINATES TO RESTART FILE AT STEP 3464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3464000 FINISHED WRITING RESTART VELOCITIES SMD 3464100 -18.688 -9.43211 -29.4579 0 -0 13.5385 PRESSURE: 3464100 -11451 -23.8545 -575.768 -23.8545 -11691.1 -359.05 -579.673 -350.822 -13477.4 GPRESSURE: 3464100 515.645 -108.074 -321.105 -207.578 226.876 -155.292 -497.052 -185.311 -1556.27 PRESSAVG: 3464100 790.661 -17.4722 -48.4009 -17.4722 441.912 -112.415 -45.1363 -111.079 -1192.65 GPRESSAVG: 3464100 791.158 -20.0448 -53.2265 -11.7752 440.514 -109.447 -49.8331 -102.7 -1193.34 ENERGY: 3464100 6475.2221 12133.2388 4960.0503 238.1176 -112859.2939 1026.6503 1.5410 0.0000 34915.4445 -53109.0292 305.9074 -88024.4737 -52925.1406 308.6640 -12206.4931 -271.2510 457117.2067 13.3071 12.7763 SMD 3464200 -18.6105 -9.27478 -29.6662 0 -0 27.9419 PRESSURE: 3464200 -11028.4 446.508 -181.886 446.508 -11494.1 -10.4739 -195.7 5.77035 -12890.5 GPRESSURE: 3464200 971.277 131.743 -45.8955 77.2744 485.046 3.78502 -259.77 -80.5618 -988.335 PRESSAVG: 3464200 785.687 71.4086 -30.2541 71.4086 384.062 -73.5905 -44.5539 -63.3855 -1155.12 GPRESSAVG: 3464200 777.125 80.0464 -32.9044 70.1998 397.717 -79.0838 -39.481 -74.1549 -1154.27 ENERGY: 3464200 6309.6315 12200.4827 4946.2707 234.9622 -113228.7365 1248.9820 1.6107 0.0000 35228.6121 -53058.1846 308.6512 -88286.7967 -52869.4069 307.6872 -11804.3325 155.9960 457141.8861 4.8768 6.8573 LDB: ============= START OF LOAD BALANCING ============== 80663.1 LDB: ============== END OF LOAD BALANCING =============== 80663.1 SMD 3464300 -18.2086 -9.32096 -29.8862 0 -0 43.1593 PRESSURE: 3464300 -11918.7 -21.1337 -109.841 -21.1337 -11649.3 -144.514 -116.412 -127.714 -13308.1 GPRESSURE: 3464300 254.39 138.296 -23.9431 35.8924 83.8899 -218.15 -182.001 -67.321 -1438.14 PRESSAVG: 3464300 693.474 65.1715 -91.7403 65.1715 408.845 -64.1192 -102.545 -46.5 -1200.08 GPRESSAVG: 3464300 699.099 60.5501 -88.909 65.9152 413.69 -67.4646 -104.282 -51.5272 -1202.4 ENERGY: 3464300 6424.1108 12294.0504 4943.2471 235.6969 -113205.2807 1170.0040 2.2480 0.0000 35042.2601 -53093.6634 307.0185 -88135.9235 -52907.6332 308.7888 -12292.0390 -366.6205 458113.6378 -32.5855 -29.8716 LDB: ============= START OF LOAD BALANCING ============== 80665.4 LDB: TIME 80665.4 LOAD: AVG 1.54456 MAX 1.59461 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26238 LDB: TIME 80665.4 LOAD: AVG 1.54456 MAX 1.59461 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26238 LDB: ============== END OF LOAD BALANCING =============== 80665.4 SMD 3464400 -18.2106 -9.50351 -29.6776 0 -0 28.5969 PRESSURE: 3464400 -10915.1 -113.777 -211.49 -113.777 -11634.2 -146.909 -212.947 -138.314 -12993.9 GPRESSURE: 3464400 1226.47 -72.1648 126.765 -43.1667 764.348 -229.481 -28.6829 -20.5367 -1096.84 PRESSAVG: 3464400 832.977 51.6767 -45.1018 51.6767 328.237 -115.334 -49.4847 -100.297 -1158.73 GPRESSAVG: 3464400 836.99 47.5582 -44.6248 51.5151 315.741 -106.631 -56.566 -96.6796 -1156.97 ENERGY: 3464400 6395.7780 12249.7077 5023.2237 243.9109 -113581.7562 1501.1251 2.5889 0.0000 35115.6749 -53049.7470 307.6617 -88165.4220 -52863.6766 308.9283 -11847.7086 297.9934 457417.1757 0.8294 -1.4149 SMD 3464500 -18.5462 -9.26751 -29.3382 0 -0 4.9442 PRESSURE: 3464500 -11205.7 115.292 -306.092 115.292 -12229.5 83.1813 -309.464 85.4435 -13418.8 GPRESSURE: 3464500 487.722 280.139 -204.864 423.16 19.7177 -97.2743 -41.0964 -81.2218 -1409.93 PRESSAVG: 3464500 902.728 141.29 -80.888 141.29 280.167 -91.7066 -86.2106 -90.2466 -1186.1 GPRESSAVG: 3464500 893.293 142.273 -79.939 139.135 283.453 -91.6121 -88.4234 -81.6007 -1177.49 ENERGY: 3464500 6312.7622 12302.3743 5001.6663 235.3033 -113344.2992 1082.7350 1.5456 0.0000 35346.0096 -53061.9030 309.6798 -88407.9125 -52868.6490 308.5017 -12284.6745 -300.8285 457806.9400 -1.0677 -0.2487 SMD 3464600 -18.3823 -9.02974 -29.5627 0 -0 20.4738 PRESSURE: 3464600 -11104.9 264.668 -273.963 264.668 -11944.6 -152.461 -256.226 -139.824 -13277.5 GPRESSURE: 3464600 762.287 409.598 -117.017 230.773 307.514 -96.6633 63.6225 -18.5143 -1252.81 PRESSAVG: 3464600 763.099 147.558 -56.028 147.558 358.045 -20.955 -50.3993 -8.52002 -1130.93 GPRESSAVG: 3464600 776.485 153.368 -61.4498 148.824 353.834 -23.4462 -52.4753 -10.3727 -1137.75 ENERGY: 3464600 6310.2167 12188.9584 4952.0991 235.4061 -113296.1137 1206.6092 2.7465 0.0000 35302.2424 -53097.8353 309.2963 -88400.0777 -52906.7571 307.8655 -12108.9959 -61.0035 457245.4534 -3.2613 -2.4776 SMD 3464700 -18.3222 -9.40881 -29.512 0 -0 16.882 PRESSURE: 3464700 -11439.7 194.414 99.3131 194.414 -11575.6 102.566 100.677 116.646 -13193.8 GPRESSURE: 3464700 790.298 167.065 283.943 101.79 739.783 216.176 367.705 104.064 -1013.61 PRESSAVG: 3464700 799.955 59.9455 27.5462 59.9455 476.764 43.6034 39.9978 59.6295 -1335.17 GPRESSAVG: 3464700 803.447 63.0923 33.4577 49.5297 481.153 36.2442 42.7186 62.9009 -1334.53 ENERGY: 3464700 6485.4229 12333.8244 4946.6283 255.0306 -113586.6428 1536.2128 2.7016 0.0000 34975.5473 -53051.2749 306.4340 -88026.8222 -52864.9757 308.4334 -12069.6802 172.1563 456953.2749 -19.4851 -16.6436 SMD 3464800 -18.2666 -9.34753 -29.4839 0 -0 14.8621 PRESSURE: 3464800 -11760.7 -95.9343 -232.125 -95.9343 -12377.7 155.351 -232.891 162.698 -13853.6 GPRESSURE: 3464800 483.556 -98.0029 -147.485 -17.6101 53.9867 -66.0648 -268.801 147.64 -1469.91 PRESSAVG: 3464800 661.292 35.4805 -25.5472 35.4805 395.696 30.6731 -23.3919 41.4901 -1150.88 GPRESSAVG: 3464800 657.422 30.0612 -36.9276 38.8935 390.691 39.745 -20.3626 31.392 -1149.31 ENERGY: 3464800 6390.5971 12226.4239 5002.9767 248.1750 -113236.9497 1015.5105 1.9881 0.0000 35235.5383 -53115.7401 308.7119 -88351.2784 -52921.0154 308.8819 -12664.0243 -310.7896 458644.2331 -31.2971 -33.7330 SMD 3464900 -17.6121 -9.13962 -29.0977 0 0 -12.038 PRESSURE: 3464900 -11631.2 155.399 -44.8294 155.399 -11799.5 185.634 -49.2009 185.185 -13391.1 GPRESSURE: 3464900 722.327 215.634 -204.639 199.096 129.569 25.0041 -62.3629 201.888 -1154.81 PRESSAVG: 3464900 698.87 134.287 5.14574 134.287 486.316 -17.9328 2.37156 -13.8724 -1179.15 GPRESSAVG: 3464900 695.695 127.844 9.98118 136.764 489.661 -16.7168 11.0063 -14.3998 -1180.01 ENERGY: 3464900 6431.0983 12247.1554 4975.4947 244.4922 -113461.7278 1400.2060 2.3214 0.0000 35024.1354 -53136.8243 306.8597 -88160.9598 -52949.2099 307.9099 -12273.9439 -100.9707 457220.3410 2.0123 1.7822 SMD 3465000 -17.3769 -9.28249 -28.9178 0 0 -24.6063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3465000 -11537.9 229.13 -22.3389 229.13 -11900.2 79.6002 -25.1162 93.009 -12760 GPRESSURE: 3465000 816.213 254.683 170.909 160.28 400.747 -15.119 112.738 98.3932 -826.672 PRESSAVG: 3465000 689.192 101.726 -19.7274 101.726 486.673 -45.0967 -19.3536 -37.0295 -1181.1 GPRESSAVG: 3465000 698.667 115.409 -14.8823 99.9527 480.163 -47.0615 -15.8119 -24.8484 -1184.87 TIMING: 3465000 CPU: 80637.5, 0.0234966/step Wall: 80637.5, 0.0234966/step, 16.5455 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3465000 6379.2556 12224.1437 4999.1425 254.9926 -113582.9354 1371.4791 1.4611 0.0000 35213.7690 -53138.6919 308.5211 -88352.4609 -52946.3876 308.3638 -12066.0513 130.0960 456603.9610 -1.7442 -2.0132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3465000 WRITING COORDINATES TO DCD FILE AT STEP 3465000 WRITING COORDINATES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART VELOCITIES SMD 3465100 -17.7418 -9.15083 -29.2439 0 0 -2.01934 PRESSURE: 3465100 -11947.1 250.461 -19.2746 250.461 -11911.4 -53.0961 -20.8737 -39.0052 -13182.2 GPRESSURE: 3465100 514.321 31.0455 86.0502 128.843 581.191 -121.737 -14.1924 -42.6359 -955.369 PRESSAVG: 3465100 615.029 79.8839 96.5232 79.8839 522.035 -118.085 93.6795 -104.086 -1171.74 GPRESSAVG: 3465100 607.153 74.7852 99.6339 80.8172 534.704 -125.727 91.9834 -104.467 -1172.17 ENERGY: 3465100 6423.2792 12229.0558 5052.8066 265.1433 -113685.7175 1400.1930 1.7668 0.0000 35208.1075 -53105.3653 308.4715 -88313.4728 -52917.5119 308.9701 -12346.9274 46.7143 456804.0259 -11.5573 -10.1058 SMD 3465200 -17.8537 -9.73596 -29.4219 0 -0 10.2783 PRESSURE: 3465200 -11616.9 99.5183 167.271 99.5183 -12237.3 57.964 172.784 65.6132 -13428.7 GPRESSURE: 3465200 496.639 57.1226 47.4256 117.236 -146.937 -7.20772 55.9803 170.356 -1095.57 PRESSAVG: 3465200 652.978 70.4904 29.6364 70.4904 542.461 2.249 30.0402 11.7317 -1182.53 GPRESSAVG: 3465200 652.616 65.8251 30.7133 74.637 535.036 8.59356 18.0638 9.65769 -1185.38 ENERGY: 3465200 6363.3686 12219.5007 5048.7255 247.3671 -113576.7314 1284.9298 1.3006 0.0000 35269.2175 -53142.3216 309.0069 -88411.5391 -52958.0388 309.3453 -12427.6540 -248.6214 457127.5376 4.3017 0.7583 SMD 3465300 -17.9725 -9.64322 -29.5085 0 -0 16.2202 PRESSURE: 3465300 -11571.7 -60.8451 -243.449 -60.8451 -11343.8 18.6394 -240.452 21.9605 -13425.4 GPRESSURE: 3465300 862.975 -150.592 -285.333 -170.03 660.858 -88.7592 14.9303 -7.24344 -1308.05 PRESSAVG: 3465300 621.186 -8.53864 -16.3784 -8.53864 465.381 15.8435 -10.6306 20.5935 -1172.66 GPRESSAVG: 3465300 614.043 4.02964 -30.5826 -17.206 465.827 13.1884 6.57055 11.8617 -1160.92 ENERGY: 3465300 6366.7974 12206.1534 5031.5217 240.6380 -113746.1306 1547.7367 1.6480 0.0000 35152.8418 -53198.7935 307.9873 -88351.6354 -53013.6278 308.2697 -12113.6274 71.9271 456571.3582 -28.6965 -27.0166 SMD 3465400 -18.571 -9.7396 -29.511 0 -0 16.3265 PRESSURE: 3465400 -12148 -260.854 -105.224 -260.854 -11587 -17.0199 -104.466 -11.9555 -13699.3 GPRESSURE: 3465400 234.354 -274.655 -9.92507 -143.332 409.882 31.9953 36.7642 -73.6069 -1416.28 PRESSAVG: 3465400 644.067 -69.7307 -35.6127 -69.7307 545.911 35.0953 -30.8918 39.2379 -1173.95 GPRESSAVG: 3465400 649.927 -75.7499 -28.4345 -55.5039 550.526 38.903 -31.2828 45.4782 -1180.49 ENERGY: 3465400 6461.0645 12262.0854 4957.7692 250.1715 -113294.3224 1244.1766 0.9398 0.0000 34944.3372 -53173.7783 306.1605 -88118.1155 -52993.5935 307.5775 -12478.1283 -257.3488 457764.6479 5.3439 6.6538 SMD 3465500 -18.7036 -9.8552 -29.5465 0 -0 18.728 PRESSURE: 3465500 -11253.3 233.58 -65.372 233.58 -11775.5 -64.2828 -60.6578 -62.5387 -13445.7 GPRESSURE: 3465500 808.622 95.5681 10.5379 163.947 334.416 82.3141 122.14 -320.878 -993.569 PRESSAVG: 3465500 720.041 -27.1445 54.0097 -27.1445 424.923 -68.4923 58.6709 -67.3191 -1130.74 GPRESSAVG: 3465500 727.143 -22.871 49.833 -35.4018 426.217 -65.6279 52.4901 -67.7961 -1132 ENERGY: 3465500 6431.0004 12293.2013 4944.2765 257.4984 -113388.9995 1360.7603 1.9176 0.0000 34982.6208 -53117.7242 306.4960 -88100.3449 -52934.0167 307.6121 -12158.1460 49.8232 456317.4524 4.7427 7.1194 SMD 3465600 -18.317 -9.73881 -29.6005 0 -0 22.405 PRESSURE: 3465600 -11071.3 157.459 147.952 157.459 -11907 -123.453 147.418 -117.239 -12772.6 GPRESSURE: 3465600 995.459 266.322 172.944 119.99 407.025 -127.503 48.9798 -130.805 -522.779 PRESSAVG: 3465600 601.515 32.9469 115.24 32.9469 508.751 41.2183 111.957 48.6867 -1154.64 GPRESSAVG: 3465600 596.031 27.8501 112.512 31.8087 501.442 39.3372 101.821 40.6118 -1154.1 ENERGY: 3465600 6411.2786 12284.9952 5016.4028 247.4757 -113462.6794 1379.8747 1.9320 0.0000 35010.0324 -53110.6880 306.7361 -88120.7204 -52931.4225 309.0991 -11916.9774 293.2347 454996.6876 -14.7928 -18.8745 SMD 3465700 -18.6775 -9.58623 -29.4662 0 -0 13.0058 PRESSURE: 3465700 -12077.8 107.909 -115.77 107.909 -12397.9 -139.687 -109.973 -130.546 -13214.8 GPRESSURE: 3465700 224.409 180.767 47.0967 186.445 -18.7982 11.9691 -26.9389 -50.2062 -1157.57 PRESSAVG: 3465700 699.457 32.4132 120.799 32.4132 487.333 -10.2947 124.264 -3.5902 -1123.88 GPRESSAVG: 3465700 698.624 40.3077 131.716 39.2865 491.386 -13.7938 123.219 2.41406 -1123.82 ENERGY: 3465700 6393.2436 12281.0728 4990.6778 238.0075 -113135.7569 1049.3249 1.6213 0.0000 35115.9010 -53065.9081 307.6637 -88181.8091 -52883.5844 308.3896 -12563.4934 -317.3208 455259.3335 20.9714 22.0635 SMD 3465800 -18.8426 -9.5591 -29.2867 0 -0 0.463503 PRESSURE: 3465800 -11590.1 -376.031 8.72534 -376.031 -11437.2 -33.4017 16.9461 -35.054 -13204.2 GPRESSURE: 3465800 915.951 -174.23 -106.176 -204.918 598.06 -51.6606 -19.2315 -143.31 -1300.73 PRESSAVG: 3465800 639.733 -21.5458 -14.6224 -21.5458 515.219 -57.1705 -7.53359 -54.0399 -1171.41 GPRESSAVG: 3465800 642.259 -21.6299 -23.164 -22.9867 512.337 -55.6856 -4.1049 -53.063 -1169.86 ENERGY: 3465800 6340.2331 12304.9443 4979.8147 257.0986 -113138.7885 1110.0404 0.3936 0.0000 35086.2949 -53059.9690 307.4043 -88146.2639 -52872.4210 308.4794 -12077.1443 71.0953 455067.3712 -5.4861 -5.0878 SMD 3465900 -18.3979 -9.39903 -29.0868 0 0 -13.4926 PRESSURE: 3465900 -11494.1 -233.586 -231.894 -233.586 -11740.2 63.7843 -230.372 60.9658 -13303.2 GPRESSURE: 3465900 741.917 -80.361 -197.384 40.8915 610.375 88.8059 22.7538 27.7686 -1308.78 PRESSAVG: 3465900 636.357 45.9591 -21.1068 45.9591 466.16 56.1697 -12.5018 55.7527 -1086.2 GPRESSAVG: 3465900 629.052 47.5347 -15.0889 34.6416 463.202 54.135 -10.7403 62.559 -1085.27 ENERGY: 3465900 6394.3529 12261.1264 5005.7776 270.1382 -113254.4584 1213.1375 0.7393 0.0000 35017.0997 -53092.0869 306.7980 -88109.1866 -52904.7024 307.9138 -12179.1441 14.5048 455211.7818 5.4382 2.3284 SMD 3466000 -18.1484 -9.74201 -29.6652 0 -0 26.6251 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3466000 -10791.8 -235.733 -99.4482 -235.733 -11473.4 160.276 -97.74 163.54 -13156.4 GPRESSURE: 3466000 1301.21 -120.114 5.57647 -62.0623 554.947 4.01576 6.53373 -57.0885 -1187.73 PRESSAVG: 3466000 731.122 -58.7869 -17.8541 -58.7869 350.269 54.6049 -15.7654 53.6901 -1129.62 GPRESSAVG: 3466000 735.304 -68.5614 -15.6552 -51.1924 351.503 51.5289 -8.87431 37.2129 -1130.88 TIMING: 3466000 CPU: 80660.9, 0.0234611/step Wall: 80660.9, 0.0234611/step, 16.514 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3466000 6297.0052 12203.5344 4981.5049 259.9635 -113430.2668 1289.7617 0.5756 0.0000 35216.7641 -53181.1575 308.5474 -88397.9216 -52994.1026 308.0066 -11807.2080 222.8085 454744.6765 -16.0749 -14.6898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3466000 WRITING COORDINATES TO DCD FILE AT STEP 3466000 WRITING COORDINATES TO RESTART FILE AT STEP 3466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3466000 FINISHED WRITING RESTART VELOCITIES SMD 3466100 -18.1989 -9.99771 -29.8825 0 -0 41.6507 PRESSURE: 3466100 -11582.3 -424.388 -251.541 -424.388 -11863.5 133.312 -245.179 144.325 -13813.4 GPRESSURE: 3466100 494.095 -226.568 -176.601 -201.979 230.486 70.2261 -135.6 211.554 -1701.42 PRESSAVG: 3466100 656.782 -26.5088 9.26277 -26.5088 380.362 76.5094 15.133 83.3907 -1017.55 GPRESSAVG: 3466100 659.623 -19.3735 4.40774 -13.418 384.782 86.4394 11.1105 92.8388 -1023.14 ENERGY: 3466100 6451.9798 12331.7918 4977.7584 249.8117 -113209.9706 989.9499 1.8069 0.0000 35038.9845 -53167.8876 306.9898 -88206.8722 -52987.5469 307.8422 -12419.7565 -325.6116 455342.9812 6.5307 7.0884 SMD 3466200 -18.6578 -9.94527 -29.8485 0 -0 39.2209 PRESSURE: 3466200 -11655.9 -94.1161 -187.284 -94.1161 -12383.2 391.55 -172.141 407.494 -13464.2 GPRESSURE: 3466200 816.503 -109.269 -40.2655 -184.837 241.44 93.0382 85.4657 400.577 -1315.36 PRESSAVG: 3466200 817.842 -95.5902 -44.9118 -95.5902 386.048 25.6437 -35.3474 40.2155 -1135.03 GPRESSAVG: 3466200 818.539 -97.2839 -38.1293 -110.736 388.188 17.9029 -40.4384 56.8717 -1127.09 ENERGY: 3466200 6380.1056 12151.8341 4992.3402 254.1340 -113287.6858 1173.9927 1.3116 0.0000 35191.8005 -53142.1671 308.3287 -88333.9676 -52955.6169 308.4338 -12501.0983 -85.8067 455043.9546 22.9517 26.5447 SMD 3466300 -18.0913 -9.35234 -29.5929 0 -0 21.3903 PRESSURE: 3466300 -10905.5 -149.06 -184.644 -149.06 -11997.6 234.501 -173.166 240.946 -12788.8 GPRESSURE: 3466300 1155.13 -121.231 -178.891 38.5303 688.669 119.818 122.357 -32.3273 -874.458 PRESSAVG: 3466300 851.356 66.2043 -13.9507 66.2043 353.162 82.1607 3.33571 97.2316 -1278.8 GPRESSAVG: 3466300 840.19 66.212 -13.5442 64.3803 353.05 84.8104 3.49707 76.9065 -1284.65 ENERGY: 3466300 6324.9281 12234.4586 4991.7069 254.0021 -113568.3639 1322.3102 1.1124 0.0000 35213.9877 -53225.8580 308.5231 -88439.8457 -53036.1436 308.5396 -11897.3157 323.1139 455650.9282 -24.7611 -30.4695 SMD 3466400 -17.8105 -9.36324 -29.7625 0 -0 33.1048 PRESSURE: 3466400 -10889.1 -38.6502 221.483 -38.6502 -11816.7 217.195 208.255 212.997 -13318.5 GPRESSURE: 3466400 959.877 -80.0528 215.443 169.171 569.37 -99.5962 152.987 102.965 -1222.2 PRESSAVG: 3466400 874.831 -95.7775 5.08969 -95.7775 419.759 83.1536 1.16665 84.6263 -1234.25 GPRESSAVG: 3466400 877.072 -103.725 -7.52093 -84.8044 410.623 89.6142 5.54898 80.9345 -1231.39 ENERGY: 3466400 6364.4638 12206.0044 4973.6045 247.5921 -113485.0115 1249.8241 2.2068 0.0000 35299.2554 -53142.0604 309.2701 -88441.3158 -52954.6156 308.7701 -12008.0939 102.3481 456080.8505 20.1142 18.7686 SMD 3466500 -18.0311 -9.72379 -30.1313 0 -0 58.6606 PRESSURE: 3466500 -11067.7 109.068 -94.141 109.068 -12077.1 90.3219 -96.5511 99.505 -13228.3 GPRESSURE: 3466500 909.651 71.0554 -205.218 91.7828 25.0328 -6.8601 116.909 14.7834 -1264.66 PRESSAVG: 3466500 798.078 -10.5913 79.2612 -10.5913 389.202 -5.65998 68.798 -7.07441 -1241.49 GPRESSAVG: 3466500 800.111 -12.6243 94.4049 -24.4705 397.83 -4.17986 63.3071 2.48365 -1237.56 ENERGY: 3466500 6428.3450 12081.9491 4982.6343 244.0875 -112997.9270 1131.4719 1.5890 0.0000 34967.9460 -53159.9041 306.3674 -88127.8502 -52983.1776 308.1562 -12124.3756 -109.9905 456643.9748 -18.0701 -13.2078 SMD 3466600 -18.177 -9.68595 -30.5434 0 -0 87.2238 PRESSURE: 3466600 -10791.4 -51.675 -177.389 -51.675 -11668.5 -137.107 -172.165 -132.424 -13573.7 GPRESSURE: 3466600 1099.96 -180.882 -79.8736 -48.7157 380.72 -137.543 -140.427 -34.7876 -1496.35 PRESSAVG: 3466600 740.289 50.2316 -49.6344 50.2316 407.826 14.3615 -48.0336 20.8007 -1278.95 GPRESSAVG: 3466600 742.64 63.2171 -63.8423 51.0789 406.197 1.00756 -42.1414 31.56 -1272.02 ENERGY: 3466600 6369.2257 12210.5809 4927.6676 239.1515 -113466.0814 1384.6795 1.3749 0.0000 35078.2476 -53255.1538 307.3338 -88333.4014 -53072.0035 307.8077 -12011.2077 -5.2230 456370.8980 -43.6104 -41.0616 SMD 3466700 -17.9699 -9.77521 -30.4322 0 -0 79.4251 PRESSURE: 3466700 -11671 379.401 -63.7991 379.401 -11957 317.991 -51.1725 319.599 -13283 GPRESSURE: 3466700 556.385 17.5782 -29.9962 195.694 104.517 235.22 -168.877 329.735 -1259.29 PRESSAVG: 3466700 890.379 -50.911 -18.8221 -50.911 342.337 -2.32184 -12.5003 -1.21976 -1188.86 GPRESSAVG: 3466700 888.991 -55.7067 -17.02 -47.6977 345.236 4.84827 -13.4082 -0.357722 -1189.28 ENERGY: 3466700 6369.4318 12236.0170 5034.5970 252.6282 -113430.4564 1295.8017 1.2954 0.0000 35034.5792 -53206.1062 306.9512 -88240.6854 -53024.4894 307.7555 -12303.6514 -199.4625 456862.7461 14.6175 14.9835 SMD 3466800 -17.2276 -9.49222 -30.1708 0 -0 61.1979 PRESSURE: 3466800 -10882.4 357.988 -153.303 357.988 -11879.3 -5.78222 -140.855 -3.07784 -13927.5 GPRESSURE: 3466800 906.842 4.75078 -293.53 89.6875 331.421 205.568 -242.487 157.208 -1658.01 PRESSAVG: 3466800 739.961 30.6959 -18.4657 30.6959 276.446 151.719 -8.94525 154.768 -1121.37 GPRESSAVG: 3466800 744.643 24.4027 -28.1115 34.5187 276.654 153.369 -12.1801 135.679 -1129.62 ENERGY: 3466800 6362.8878 12185.0636 4945.3203 237.3574 -113260.9845 1181.3875 1.2867 0.0000 35198.4536 -53149.2278 308.3870 -88347.6813 -52960.8918 308.9132 -12229.7284 -139.9145 457470.1677 -34.9865 -36.1085 SMD 3466900 -17.1362 -9.07968 -29.4235 0 -0 9.20583 PRESSURE: 3466900 -10558.8 100.831 148.822 100.831 -11479.8 -13.7014 145.595 -2.43202 -12882.4 GPRESSURE: 3466900 1239.12 -38.298 257.018 -119.406 826.614 6.09134 81.7077 7.33995 -567.313 PRESSAVG: 3466900 791.833 46.6982 -46.4193 46.6982 394.983 33.3731 -44.6306 40.074 -1165.09 GPRESSAVG: 3466900 791.229 49.0519 -34.8474 38.4684 392.918 31.7988 -45.6162 48.1509 -1165.08 ENERGY: 3466900 6372.1576 12282.6534 5037.8381 244.4693 -113582.5741 1465.3074 1.6691 0.0000 35057.3974 -53121.0817 307.1511 -88178.4791 -52933.6337 308.8285 -11640.3351 499.4723 455667.7819 7.2427 6.3557 SMD 3467000 -18.1103 -9.36744 -30.0151 0 -0 50.237 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3467000 -11690.9 154.05 -16.8666 154.05 -12250.8 295.482 -21.1939 316.388 -14079.2 GPRESSURE: 3467000 472.336 206.092 15.5333 187.214 86.5439 379.98 -152.513 319.322 -1815.59 PRESSAVG: 3467000 737.368 52.7588 20.3328 52.7588 367.135 104.342 13.3304 118.928 -1177.82 GPRESSAVG: 3467000 736.191 61.2937 26.1558 70.0818 368.024 106.231 20.7896 105.214 -1172.14 TIMING: 3467000 CPU: 80684.2, 0.0232985/step Wall: 80684.2, 0.0232985/step, 16.3931 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3467000 6317.9726 12109.4094 5057.3608 250.6365 -113147.6062 1056.6806 2.1410 0.0000 35119.2025 -53234.2029 307.6926 -88353.4053 -53041.3394 308.7935 -12673.6406 -418.9027 457299.5968 -24.4377 -22.6421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3467000 WRITING COORDINATES TO DCD FILE AT STEP 3467000 WRITING COORDINATES TO RESTART FILE AT STEP 3467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3467000 FINISHED WRITING RESTART VELOCITIES SMD 3467100 -18.5674 -9.57052 -29.724 0 -0 29.9484 PRESSURE: 3467100 -11513.7 -217.679 -80.1105 -217.679 -11444.9 -37.5918 -80.2561 -20.0216 -13782.2 GPRESSURE: 3467100 728.389 -244.374 -36.3521 -192.639 680.947 113.891 -25.14 229.405 -1546.05 PRESSAVG: 3467100 824.263 -27.0029 106.94 -27.0029 451.289 104.05 98.7725 124.252 -1167.43 GPRESSAVG: 3467100 816.244 -31.3489 101.479 -33.6245 460.161 110.781 96.6096 122.968 -1171.12 ENERGY: 3467100 6371.4992 12214.3589 5014.2053 246.3381 -113541.9698 1273.2670 2.0442 0.0000 35299.2980 -53120.9591 309.2705 -88420.2571 -52927.3532 308.8563 -12246.9642 -45.5711 456829.1142 36.0421 35.0960 SMD 3467200 -18.4739 -9.25621 -29.4431 0 -0 10.36 PRESSURE: 3467200 -11244.2 105.663 344.364 105.663 -11359.9 228.834 339.436 238.737 -13909.2 GPRESSURE: 3467200 993.209 53.7493 394.015 73.7133 896.521 101.931 272.765 215.789 -1710.52 PRESSAVG: 3467200 862.941 13.0492 118.938 13.0492 400.91 59.4742 118.979 72.9514 -1241.8 GPRESSAVG: 3467200 870.831 16.2882 117.116 7.15978 389.99 51.2067 119.737 77.9061 -1247.66 ENERGY: 3467200 6406.3921 12083.7209 5024.8874 269.2989 -113287.8215 1199.3502 2.6689 0.0000 35060.8203 -53240.6829 307.1811 -88301.5032 -53055.9706 308.4258 -12171.1029 59.7381 457400.5511 7.3517 4.3867 SMD 3467300 -18.1352 -9.28674 -29.4439 0 -0 10.3485 PRESSURE: 3467300 -11286.4 0.708066 -26.5747 0.708066 -12198.8 318.859 -22.7576 314.391 -13762.3 GPRESSURE: 3467300 561.704 -87.0439 -1.68069 -41.2583 297.911 112.8 10.9632 206.347 -1666.33 PRESSAVG: 3467300 818.17 41.8999 50.4043 41.8999 446.388 5.62013 49.5678 8.61798 -1342.95 GPRESSAVG: 3467300 808.907 39.3844 44.3994 42.4581 454.793 -4.70469 54.9512 16.8715 -1344.34 ENERGY: 3467300 6415.5128 12177.5105 5014.7434 234.6872 -113157.5909 1002.9854 1.6373 0.0000 35153.7774 -53156.7368 307.9955 -88310.5143 -52973.6873 308.4596 -12415.8571 -268.9045 456443.1021 -26.1290 -26.8814 SMD 3467400 -18.6271 -9.56368 -29.6916 0 -0 27.4863 PRESSURE: 3467400 -11637.5 -4.77857 174.557 -4.77857 -11936.1 123.65 183.454 128.447 -13189.5 GPRESSURE: 3467400 649.61 51.9284 112.767 26.0255 445.668 102.942 37.0868 79.3971 -981.927 PRESSAVG: 3467400 752.849 68.4984 91.7444 68.4984 519.618 -0.0840501 97.982 1.82259 -1233.66 GPRESSAVG: 3467400 752.752 65.7581 105.981 70.0183 516.705 1.3294 95.3426 7.48534 -1232.09 ENERGY: 3467400 6363.0612 12194.0655 5027.5592 253.6239 -113258.6429 1183.5595 1.0588 0.0000 35159.5766 -53076.1381 308.0463 -88235.7147 -52893.6544 308.8285 -12254.3652 37.7837 457119.7672 12.9368 12.4559 SMD 3467500 -18.8413 -9.74104 -29.9517 0 -0 45.4879 PRESSURE: 3467500 -11425.4 -25.399 184.124 -25.399 -12053.8 -48.089 188.844 -36.8901 -13960.7 GPRESSURE: 3467500 595.016 -168.378 128.72 -194.114 79.6147 116.981 47.9169 65.1536 -1577.6 PRESSAVG: 3467500 748.515 -31.3374 30.0569 -31.3374 398.799 8.00556 36.4606 16.1963 -1145.07 GPRESSAVG: 3467500 751.387 -30.6098 28.3621 -33.6947 395.735 11.7683 35.7119 11.3489 -1143.72 ENERGY: 3467500 6353.0627 12127.8718 5002.3307 254.4128 -113051.4265 991.1302 2.3384 0.0000 35314.5382 -53005.7417 309.4040 -88320.2799 -52818.1833 308.9979 -12479.9738 -300.9911 456991.7261 0.7474 1.1323 SMD 3467600 -18.864 -9.9521 -29.4555 0 -0 10.9398 PRESSURE: 3467600 -11787.6 15.5202 115.272 15.5202 -11179.4 -67.7211 121.983 -50.1614 -13018 GPRESSURE: 3467600 423.069 79.8816 128.368 247.713 808.066 -147.152 22.1516 13.4556 -1087.48 PRESSAVG: 3467600 736.338 -60.8534 100.75 -60.8534 353.628 5.37066 106.813 16.9633 -1136.38 GPRESSAVG: 3467600 738.827 -53.0965 100.398 -65.6268 349.323 8.58724 103.241 11.1258 -1141.62 ENERGY: 3467600 6327.5086 12197.3834 5008.8264 248.3982 -113128.9186 1103.5928 2.9375 0.0000 35367.7914 -52872.4804 309.8706 -88240.2718 -52687.1096 309.3933 -11994.9703 47.8839 456864.6269 -15.4697 -17.8223 SMD 3467700 -18.9146 -9.86417 -29.3769 0 -0 5.41048 PRESSURE: 3467700 -10409.6 -0.265384 -133.754 -0.265384 -11417.1 -107.935 -132.041 -104.011 -13365.6 GPRESSURE: 3467700 1376.71 44.3806 -47.5874 -75.3064 845.128 -14.8822 -207.568 21.7287 -1325.96 PRESSAVG: 3467700 850.921 11.6959 24.5727 11.6959 438 -12.2822 33.1205 -1.85385 -1277.36 GPRESSAVG: 3467700 848.289 4.30273 24.7435 19.4909 436.74 -24.7676 26.2843 11.7815 -1275.14 ENERGY: 3467700 6430.7482 12275.2755 5072.2971 239.6877 -113388.2710 1279.3283 1.6961 0.0000 35148.8879 -52940.3501 307.9527 -88089.2380 -52758.4887 309.5968 -11730.7561 298.6274 456581.3383 3.8552 3.2948 SMD 3467800 -18.406 -10.0325 -29.8727 0 -0 39.7899 PRESSURE: 3467800 -11311.4 -164.482 -308.891 -164.482 -11722.5 -301.534 -302.582 -298.055 -13945.4 GPRESSURE: 3467800 505.711 -58.5878 -71.0255 -82.162 394.536 -57.549 -4.89427 -331.823 -1815.93 PRESSAVG: 3467800 811.742 -15.9505 -58.2922 -15.9505 472.752 -47.1153 -51.7339 -40.8597 -1360.48 GPRESSAVG: 3467800 818.029 -16.0082 -53.9957 -9.95193 477.513 -28.0628 -48.7564 -43.8968 -1353.01 ENERGY: 3467800 6420.0121 12312.6262 4971.0335 272.7917 -113315.1238 1160.0087 1.5923 0.0000 35277.8557 -52899.2035 309.0826 -88177.0592 -52709.1668 309.0814 -12326.4526 -305.2274 456295.7691 -25.3271 -19.1556 SMD 3467900 -18.3035 -9.71267 -29.8928 0 -0 41.1148 PRESSURE: 3467900 -11049.9 445.708 -478.877 445.708 -11898.1 -290.434 -471.192 -287.726 -13306.4 GPRESSURE: 3467900 870.373 218.821 -404.047 228.525 200.034 -227.477 -325.324 -324.388 -1332.15 PRESSAVG: 3467900 773.23 14.6971 -78.6174 14.6971 541.292 -103.776 -69.1507 -101.52 -1222.94 GPRESSAVG: 3467900 775.554 13.727 -87.2158 -0.85496 542.018 -113.377 -66.2391 -101.023 -1222.03 ENERGY: 3467900 6333.3559 12286.7137 5075.3708 255.8844 -113160.1881 1014.0112 1.3861 0.0000 35259.4681 -52933.9978 308.9215 -88193.4659 -52746.5968 310.0233 -12084.7844 -87.2487 454947.3599 30.5274 31.8465 SMD 3468000 -18.2877 -9.69511 -29.6917 0 -0 27.0747 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3468000 -11671.9 -416.166 98.8815 -416.166 -11755.9 -20.3377 106.573 -18.4316 -13565 GPRESSURE: 3468000 773.129 -218.704 69.1647 -295.788 564.928 -49.9368 127.089 -30.2004 -1227.2 PRESSAVG: 3468000 733.925 5.46104 20.9322 5.46104 491.325 40.6165 25.449 40.804 -1251.22 GPRESSAVG: 3468000 738.553 5.76753 27.5787 0.808507 496.374 46.8449 26.6821 30.4005 -1255.7 TIMING: 3468000 CPU: 80707.5, 0.0232767/step Wall: 80707.5, 0.0232767/step, 16.3713 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3468000 6446.5498 12056.6344 5105.9201 245.4666 -113455.4096 1326.7776 1.2581 0.0000 35485.7925 -52787.0106 310.9044 -88272.8031 -52601.5782 309.8823 -12330.9276 36.9528 453966.8754 -8.6574 -6.9253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3468000 WRITING COORDINATES TO DCD FILE AT STEP 3468000 WRITING COORDINATES TO RESTART FILE AT STEP 3468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3468000 FINISHED WRITING RESTART VELOCITIES SMD 3468100 -18.4496 -9.51801 -29.562 0 -0 17.9985 PRESSURE: 3468100 -11535.4 -137.241 -332.792 -137.241 -12664.9 -128.754 -335.926 -125.843 -13753.8 GPRESSURE: 3468100 809.23 -100.549 -271.665 -257.856 10.3052 -50.6046 -210.935 -278.301 -1530.14 PRESSAVG: 3468100 766.466 -2.69682 -27.3821 -2.69682 460.461 17.5307 -24.0812 18.7277 -1200.46 GPRESSAVG: 3468100 759.431 -3.60443 -37.0051 5.63612 460.045 16.254 -23.9871 32.1383 -1195.74 ENERGY: 3468100 6419.9961 12333.2492 5091.3616 268.0449 -112996.2829 914.5592 2.7326 0.0000 35209.8346 -52756.5048 308.4867 -87966.3393 -52564.8466 310.1882 -12651.3657 -236.8697 455570.2546 8.8238 7.9127 SMD 3468200 -18.9559 -9.54916 -29.5699 0 -0 18.4753 PRESSURE: 3468200 -11623.5 20.9566 -252.489 20.9566 -12498.7 -149.064 -273.556 -142.045 -13480.4 GPRESSURE: 3468200 650.382 166.121 -153.18 -96.721 48.7533 -175.498 -172.816 -182.108 -1317.54 PRESSAVG: 3468200 867.467 59.9812 -115.893 59.9812 351.386 -6.2036 -128.008 -2.03251 -1161.56 GPRESSAVG: 3468200 859.938 54.8579 -113.476 58.5839 343.671 0.0280577 -125.669 -11.5234 -1160.07 ENERGY: 3468200 6352.4039 12304.0602 5107.8439 254.5337 -113108.4092 967.1905 3.0235 0.0000 35318.0286 -52801.3249 309.4346 -88119.3535 -52611.7235 309.6777 -12534.1926 -206.1362 456142.9770 19.0962 14.5139 LDB: ============= START OF LOAD BALANCING ============== 80756.6 LDB: ============== END OF LOAD BALANCING =============== 80756.6 SMD 3468300 -19.0188 -9.67456 -29.5757 0 -0 18.8051 PRESSURE: 3468300 -11795.2 368.196 -212.781 368.196 -11935.2 54.7822 -223.563 55.8393 -13055.3 GPRESSURE: 3468300 490.973 169.973 -309.346 169.892 321.97 -0.462004 -160.928 -127.939 -1310.92 PRESSAVG: 3468300 794.726 3.71082 -18.4203 3.71082 287.168 52.1612 -35.5526 57.0044 -1051.95 GPRESSAVG: 3468300 786.711 14.8972 -16.0153 1.67478 289.944 37.474 -42.1621 57.6763 -1058.44 ENERGY: 3468300 6478.2186 12307.8083 5073.4620 269.4173 -113189.0557 1067.4875 2.0312 0.0000 35199.2267 -52791.4042 308.3937 -87990.6309 -52607.6510 310.0514 -12261.9358 -165.9927 456842.2026 9.9826 6.0710 LDB: ============= START OF LOAD BALANCING ============== 80758.9 LDB: TIME 80758.9 LOAD: AVG 1.54652 MAX 1.59 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26258 LDB: TIME 80758.9 LOAD: AVG 1.54652 MAX 1.59 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26258 LDB: ============== END OF LOAD BALANCING =============== 80758.9 SMD 3468400 -19.2343 -9.67847 -29.682 0 -0 26.1216 PRESSURE: 3468400 -10861.3 135.7 -86.9854 135.7 -11264.5 29.1965 -98.6672 26.5192 -12458.6 GPRESSURE: 3468400 1382.62 59.3642 -87.7157 45.2004 855.7 256.011 167.323 63.9553 -371.815 PRESSAVG: 3468400 761.485 88.5481 -53.3794 88.5481 375.354 109.017 -63.8652 106.181 -1181.43 GPRESSAVG: 3468400 766.037 82.6008 -53.2022 89.2129 373.976 124.694 -63.1716 97.1994 -1182.2 ENERGY: 3468400 6260.0689 12309.0683 5041.3598 268.9012 -113249.9545 1351.6130 1.9909 0.0000 35316.2682 -52700.6841 309.4192 -88016.9523 -52509.6066 309.7871 -11528.1514 622.1691 456207.5881 -14.8622 -14.0631 SMD 3468500 -18.8892 -9.71087 -29.6556 0 -0 24.22 PRESSURE: 3468500 -11889.7 204.645 -45.3523 204.645 -11251.6 136.979 -42.4475 129.07 -12846.2 GPRESSURE: 3468500 244.302 176.97 -19.6018 193.295 703.895 7.97355 73.4327 -132.085 -861.937 PRESSAVG: 3468500 657.351 -3.75601 -18.818 -3.75601 390.508 142.744 -19.7316 135.417 -1113.65 GPRESSAVG: 3468500 662.105 -0.06821 -19.3533 2.98364 389.394 127.8 -20.0126 135.089 -1112.11 ENERGY: 3468500 6311.3226 12449.9810 5066.7409 259.7493 -113190.3475 1059.7081 2.5240 0.0000 35329.1978 -52711.1238 309.5325 -88040.3215 -52520.8575 309.9282 -11995.8126 28.7534 456397.5742 -21.9299 -20.2024 SMD 3468600 -18.3838 -9.65711 -29.5062 0 -0 13.7722 PRESSURE: 3468600 -11584.4 -236.656 -76.4796 -236.656 -12074.6 266.792 -72.7075 259.621 -13605.6 GPRESSURE: 3468600 378.067 -82.7487 -122.202 70.2589 -82.447 209.56 -28.5001 141.961 -1666.47 PRESSAVG: 3468600 631.371 -49.0152 -22.976 -49.0152 471.453 5.59919 -22.7505 -1.86507 -1141.04 GPRESSAVG: 3468600 633.315 -48.6161 -30.1142 -50.9597 478.028 12.8579 -17.2758 1.07438 -1139.85 ENERGY: 3468600 6366.3286 12311.7477 5084.1145 231.2164 -113236.1041 1143.0147 3.0068 0.0000 35322.4937 -52774.1817 309.4737 -88096.6754 -52588.5193 309.5945 -12421.5413 -456.9490 457845.9473 -12.7376 -9.5014 SMD 3468700 -18.4819 -9.22253 -29.3767 0 -0 4.70201 PRESSURE: 3468700 -11753.2 -329.112 -103.579 -329.112 -11550.6 -443.344 -108.215 -451.386 -13442.3 GPRESSURE: 3468700 764.89 -264.989 -89.3739 -294.117 1065.39 -173.353 -148.699 -283.778 -1270.74 PRESSAVG: 3468700 592.919 -27.6815 -76.5769 -27.6815 511.492 58.894 -74.6245 52.6158 -1031.12 GPRESSAVG: 3468700 606.79 -33.3401 -66.7865 -23.8843 512.252 61.7118 -80.4846 67.7793 -1041.47 ENERGY: 3468700 6349.4550 12325.6747 5014.0122 236.7082 -113442.2016 1345.6856 3.2138 0.0000 35385.6823 -52781.7698 310.0273 -88167.4521 -52595.0023 308.6463 -12248.7240 186.5153 455875.9063 24.4306 25.8560 SMD 3468800 -18.6746 -9.09411 -28.9606 0 0 -24.2757 PRESSURE: 3468800 -11597.9 -194.058 -49.9791 -194.058 -12203.2 296.945 -58.3019 289.131 -13682.3 GPRESSURE: 3468800 696.778 -197.63 -166.897 -103.688 305.152 177.469 -82.8661 86.3737 -1483.08 PRESSAVG: 3468800 615.97 -35.4564 -89.0764 -35.4564 491.392 104.476 -94.9908 98.381 -1118 GPRESSAVG: 3468800 595.938 -46.5173 -88.3926 -30.5575 494.906 97.1884 -94.7475 89.9261 -1113.73 ENERGY: 3468800 6380.2851 12377.4818 5047.4695 253.2077 -113317.7243 1260.9662 2.7761 0.0000 35294.0222 -52701.5156 309.2243 -87995.5378 -52521.6504 309.9172 -12494.4991 -160.3817 457568.5383 -3.5474 -7.6276 SMD 3468900 -19.0367 -9.36682 -29.1442 0 0 -11.5919 PRESSURE: 3468900 -12075.9 -281.15 137.974 -281.15 -11369.1 385.005 126.161 382.461 -12729 GPRESSURE: 3468900 359.826 -195.301 226.576 -20.2123 656.708 479.104 -24.5085 252.79 -829.165 PRESSAVG: 3468900 603.537 -83.8469 19.9383 -83.8469 472.565 -11.9243 11.4386 -14.7032 -1076.5 GPRESSAVG: 3468900 606.337 -73.2954 21.4871 -85.5435 463.077 -8.07317 18.4698 -19.9093 -1079.14 ENERGY: 3468900 6452.3795 12263.0732 5063.0858 242.5395 -113183.6852 1279.9387 2.8825 0.0000 35261.8181 -52617.9679 308.9421 -87879.7860 -52431.0341 309.3160 -12057.9910 62.4563 457788.3665 -0.1329 -3.2413 SMD 3469000 -18.9219 -9.30457 -29.1116 0 0 -13.9206 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3469000 -11173.6 -335.251 -142.026 -335.251 -11753.9 -48.9783 -149.299 -49.6511 -13199.2 GPRESSURE: 3469000 1037.18 -179.773 106.78 -213.991 335.044 -72.4629 121.525 26.587 -989.811 PRESSAVG: 3469000 478.868 -76.5196 -11.7186 -76.5196 472.793 -15.5886 -24.7691 -15.3628 -1025.97 GPRESSAVG: 3469000 479.67 -61.7616 -10.7698 -79.4708 471.358 -27.8424 -27.396 -3.89144 -1022.62 TIMING: 3469000 CPU: 80730.8, 0.0233267/step Wall: 80730.8, 0.0233267/step, 16.4 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3469000 6413.4483 12401.0675 5020.7017 246.3208 -113355.1281 1304.8109 2.3507 0.0000 35268.4965 -52697.9317 309.0006 -87966.4282 -52515.7134 310.0441 -12042.2292 127.4698 457532.6181 -24.7699 -23.8647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3469000 WRITING COORDINATES TO DCD FILE AT STEP 3469000 WRITING COORDINATES TO RESTART FILE AT STEP 3469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3469000 FINISHED WRITING RESTART VELOCITIES SMD 3469100 -19.0243 -9.33166 -29.1495 0 0 -11.3578 PRESSURE: 3469100 -11687.3 -323.489 -41.071 -323.489 -11679.8 186.799 -42.2315 172.153 -13326.5 GPRESSURE: 3469100 314.134 -115.025 -53.4849 -47.3169 342.486 102.556 27.9643 -3.68744 -1175.22 PRESSAVG: 3469100 601.106 35.4497 -71.5816 35.4497 511.362 7.29945 -74.9246 -2.59011 -1139.92 GPRESSAVG: 3469100 602.496 25.509 -74.9644 23.288 513.534 17.7458 -73.1137 -15.6063 -1136.62 ENERGY: 3469100 6352.8992 12392.1944 5017.3897 274.4760 -113107.7856 1255.8569 3.1434 0.0000 35176.6738 -52635.1523 308.1961 -87811.8261 -52446.5751 310.0285 -12231.2076 -172.8684 458823.1557 -9.1495 -6.8634 SMD 3469200 -18.697 -9.16483 -29.1054 0 0 -14.4909 PRESSURE: 3469200 -10520.2 -82.2633 261.172 -82.2633 -11315.5 113.935 266.63 95.5513 -12485.1 GPRESSURE: 3469200 1179.12 87.8599 26.5764 113.178 797.861 -111.846 112.464 -57.4346 -629.631 PRESSAVG: 3469200 592.956 -5.94186 -4.38318 -5.94186 433.358 6.26868 -6.80931 -10.3902 -1047.46 GPRESSAVG: 3469200 588.33 -16.4464 0.379347 -2.01421 427.98 10.1309 -10.8437 -8.16544 -1048.28 ENERGY: 3469200 6382.0516 12329.7658 5049.1946 253.7465 -113424.7002 1508.2952 2.9158 0.0000 35246.4514 -52652.2793 308.8075 -87898.7308 -52476.1233 309.1624 -11440.2429 449.1168 458072.2514 -7.0481 -10.6562 SMD 3469300 -18.379 -8.9839 -29.2397 0 0 -5.2284 PRESSURE: 3469300 -11597.9 -156.489 173.485 -156.489 -11862.1 140.607 199.295 129.973 -12989.2 GPRESSURE: 3469300 634.115 -21.8577 230.674 -47.8257 346.223 -58.4355 169.781 379.291 -1014.18 PRESSAVG: 3469300 635.597 -11.8139 15.9694 -11.8139 423.608 63.7074 33.1458 48.2652 -1182.73 GPRESSAVG: 3469300 647.946 -4.30655 7.30225 -2.83593 424.705 59.7715 27.5742 48.6723 -1182.81 ENERGY: 3469300 6406.8000 12289.2624 5018.5717 277.0629 -113282.6331 1238.9334 2.4345 0.0000 35375.4596 -52674.1085 309.9378 -88049.5682 -52495.5572 309.6810 -12149.7274 -11.2815 457689.0923 -41.1738 -36.7210 SMD 3469400 -18.2643 -8.78185 -29.0619 0 0 -17.6543 PRESSURE: 3469400 -11558.6 221.564 -188.704 221.564 -11316.7 261.113 -170.546 253.891 -13486 GPRESSURE: 3469400 708.874 229.449 -95.1759 185.703 634.406 84.7502 48.3057 239.89 -1294.37 PRESSAVG: 3469400 651.901 40.6848 0.371573 40.6848 501.331 34.3348 23.6372 25.7116 -1138.1 GPRESSAVG: 3469400 652.046 35.1511 -3.37403 39.7097 509.899 37.4421 31.5336 23.8334 -1132.13 ENERGY: 3469400 6390.4412 12269.0486 4966.2229 247.6935 -113254.9002 1302.9766 1.6126 0.0000 35346.0906 -52730.8142 309.6805 -88076.9048 -52545.4680 310.2246 -12120.4586 16.3036 456756.6502 5.0442 9.9375 SMD 3469500 -18.4414 -8.97083 -29.2429 0 0 -5.14934 PRESSURE: 3469500 -11850.7 -356.483 -269.959 -356.483 -11818 355.539 -247.524 347.342 -13503.9 GPRESSURE: 3469500 672.214 -90.0173 -82.7453 -104.969 297.073 272.278 -203.087 204.212 -1150.21 PRESSAVG: 3469500 717.87 -72.8147 -123.172 -72.8147 416.701 174.659 -104.085 167.123 -1068.31 GPRESSAVG: 3469500 714.534 -75.4588 -118.73 -72.5152 406.185 162.235 -108.934 168.721 -1076.13 ENERGY: 3469500 6364.7240 12404.7367 5069.6656 258.1046 -113152.3169 1096.6753 2.0150 0.0000 35232.5950 -52723.8007 308.6861 -87956.3957 -52537.7654 310.0230 -12390.8985 -60.3077 457291.6854 22.0858 14.8640 SMD 3469600 -18.2547 -9.1705 -29.221 0 0 -6.74124 PRESSURE: 3469600 -11864.4 -326.2 -248.708 -326.2 -12290.8 371.577 -224.933 361.371 -13120.7 GPRESSURE: 3469600 678.351 -216.268 -79.3469 -116.262 237.515 247.765 -135.712 234.222 -873.895 PRESSAVG: 3469600 734.506 -83.9914 -162.694 -83.9914 423.963 92.8489 -142.815 82.2403 -1142.69 GPRESSAVG: 3469600 731.078 -79.9424 -168.991 -84.5654 431.102 111.322 -143.673 83.2814 -1140.36 ENERGY: 3469600 6407.2018 12386.6622 4968.1386 252.3233 -113480.7514 1445.7309 1.9774 0.0000 35324.8224 -52693.8948 309.4941 -88018.7172 -52506.4392 310.6667 -12425.2772 13.9904 457420.9606 5.2610 7.2729 SMD 3469700 -18.2603 -9.62236 -29.0418 0 0 -19.2628 PRESSURE: 3469700 -11198.7 225.745 -114.771 225.745 -11584 50.398 -104.916 38.1744 -12909.3 GPRESSURE: 3469700 715.471 43.3849 -180.073 238.202 450.097 56.3986 117.777 0.0721002 -918.109 PRESSAVG: 3469700 709.51 -62.6093 -66.7176 -62.6093 531.229 56.1001 -44.6402 45.458 -1205.81 GPRESSAVG: 3469700 705.988 -66.5349 -56.2695 -60.6227 528.72 51.398 -59.706 41.5079 -1210.44 ENERGY: 3469700 6440.9539 12395.7062 4976.0534 254.9336 -113497.8141 1318.6463 1.9064 0.0000 35325.0809 -52784.5334 309.4964 -88109.6143 -52599.0661 310.5098 -11897.3322 82.4859 457772.5264 11.6439 8.0880 SMD 3469800 -18.4956 -9.16421 -29.065 0 0 -17.7139 PRESSURE: 3469800 -10794.1 -152.638 177.736 -152.638 -11455.8 448.243 176.861 442.451 -13053.3 GPRESSURE: 3469800 746.616 -139.64 26.2009 -57.7612 462.091 186.933 -28.8187 167.264 -1147.25 PRESSAVG: 3469800 631.452 -28.8175 -35.5036 -28.8175 542.087 127.016 -35.7101 118.617 -1253.18 GPRESSAVG: 3469800 629.191 -14.2259 -45.4911 -27.7234 543.495 125.567 -20.9154 119.251 -1241.23 ENERGY: 3469800 6552.1493 12267.7480 4952.8998 237.3407 -113284.4662 1225.9540 3.2076 0.0000 35145.3926 -52899.7743 307.9221 -88045.1668 -52717.0820 309.7285 -11767.7349 20.4872 457003.1364 -26.5463 -22.8476 SMD 3469900 -18.6416 -9.1931 -29.0255 0 0 -20.5316 PRESSURE: 3469900 -10705.9 -43.1345 215.005 -43.1345 -11235.5 261.003 227.611 247.299 -11958.6 GPRESSURE: 3469900 930.124 -209.179 310.031 160.601 652.628 108.898 376.011 152.426 -503.374 PRESSAVG: 3469900 593.388 -58.1277 -20.1122 -58.1277 439.379 123.166 -18.9871 113.68 -1130.8 GPRESSAVG: 3469900 611.355 -71.6002 -16.0041 -55.7479 437.127 116.303 -26.5025 105.799 -1137.27 ENERGY: 3469900 6390.8298 12275.8665 4960.8042 258.8469 -113231.4205 1149.6060 2.8678 0.0000 35323.3468 -52869.2524 309.4812 -88192.5992 -52680.4633 309.7552 -11300.0100 359.7927 456088.3146 -32.6776 -29.5970 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3470000 -18.7939 -9.4622 -29.1158 0 0 -14.3273 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3470000 -11293.6 -219.679 -291.797 -219.679 -12295.4 71.7285 -275.547 68.8815 -13192.9 GPRESSURE: 3470000 778.466 -153.112 -196.245 -68.5467 233.812 105.026 64.9891 75.8375 -1392.44 PRESSAVG: 3470000 756.636 -82.9748 -76.2667 -82.9748 387.438 77.3406 -58.8885 71.42 -1133.22 GPRESSAVG: 3470000 752.192 -61.1021 -71.0116 -107.102 396.052 81.8995 -48.3881 82.6539 -1120.54 TIMING: 3470000 CPU: 80754.2, 0.0234004/step Wall: 80754.2, 0.0234004/step, 16.4453 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470000 6443.3694 12258.0595 4948.5780 243.9401 -113603.6776 1321.4168 2.4271 0.0000 35556.9654 -52828.9212 311.5280 -88385.8866 -52635.9964 310.3755 -12260.6658 -126.7207 455489.0115 3.6185 9.2331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3470000 WRITING COORDINATES TO DCD FILE AT STEP 3470000 WRITING COORDINATES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART VELOCITIES SMD 3470100 -18.6727 -9.5239 -29.1882 0 0 -9.36752 PRESSURE: 3470100 -11850.9 -318.558 152.584 -318.558 -11530.2 -246.457 174.83 -253.164 -12981.1 GPRESSURE: 3470100 781.908 -50.7474 211.166 -105.373 843.543 -188.204 1.41605 -224.991 -926.113 PRESSAVG: 3470100 697.128 -23.1561 -27.9354 -23.1561 565.145 -83.0494 -9.79917 -87.6219 -1197.46 GPRESSAVG: 3470100 696.876 -33.6792 -31.2624 -1.71157 565.074 -71.6622 -21.8147 -91.5131 -1207.39 ENERGY: 3470100 6453.9150 12458.1026 4980.5686 261.6077 -113532.0082 1398.6156 3.2370 0.0000 35080.2034 -52895.7583 307.3509 -87975.9617 -52710.9764 310.0333 -12120.7162 233.1127 456443.2413 21.6059 18.1864 SMD 3470200 -18.6634 -9.78346 -29.5704 0 -0 17.1165 PRESSURE: 3470200 -12058.6 52.4716 -377.911 52.4716 -11920 285.257 -367.676 274.245 -12911.7 GPRESSURE: 3470200 848.474 191.411 -167.788 165.002 677.901 170.987 17.2931 173.5 -643.302 PRESSAVG: 3470200 739.751 40.3039 -3.07819 40.3039 539.76 -80.1071 12.6467 -88.0307 -1201.36 GPRESSAVG: 3470200 736.976 45.6544 -0.512361 33.1703 530.388 -84.8273 13.6439 -78.7758 -1195.75 ENERGY: 3470200 6333.3453 12207.5388 4958.8693 253.9751 -113595.7445 1406.8162 2.2629 0.0000 35397.0771 -53035.8597 310.1272 -88432.9368 -52848.5862 308.8547 -12296.7306 294.3580 456001.8990 26.0520 23.8712 SMD 3470300 -18.4764 -9.96527 -30.0058 0 -0 47.304 PRESSURE: 3470300 -11596.2 125.636 109.248 125.636 -11330 -225.522 112.476 -232.289 -13298.9 GPRESSURE: 3470300 774.321 129.664 211.482 133.414 926.459 -131.628 380.049 -45.8853 -1200.73 PRESSAVG: 3470300 621.412 146.897 -122.877 146.897 500.738 -77.9477 -112.263 -84.7415 -1164.77 GPRESSAVG: 3470300 622.578 129.501 -122.294 149.737 497.479 -84.1888 -89.2601 -77.1438 -1169.34 ENERGY: 3470300 6335.1601 12297.3577 4986.1057 236.6294 -113332.7167 1226.9282 1.6113 0.0000 35240.3249 -53008.5994 308.7538 -88248.9243 -52816.5471 309.3325 -12075.0341 166.6822 455750.1051 -14.2077 -16.4276 SMD 3470400 -19.0007 -9.65229 -29.2686 0 0 -3.98755 PRESSURE: 3470400 -11830.8 -111.416 40.0663 -111.416 -11919.5 -363.057 53.7738 -377.736 -13375.2 GPRESSURE: 3470400 701.77 19.2333 131.949 -96.7989 398.837 -367.285 211.524 -462.629 -1307.66 PRESSAVG: 3470400 629.024 44.9033 65.4021 44.9033 547.802 -54.2947 73.5683 -65.8743 -1096.19 GPRESSAVG: 3470400 620.254 41.9604 58.3413 39.092 554.788 -57.6567 68.2631 -69.9774 -1096.62 ENERGY: 3470400 6334.5134 12359.1046 4973.8903 235.2328 -113363.5411 1306.5453 2.4349 0.0000 35150.9483 -53000.8715 307.9707 -88151.8198 -52814.7205 309.4387 -12375.1622 -69.0162 455954.7118 26.8795 26.1413 SMD 3470500 -18.9609 -9.07658 -28.6828 0 0 -44.7562 PRESSURE: 3470500 -11592.9 -88.9263 -340.192 -88.9263 -11882.4 20.4624 -327.392 9.98458 -13422.2 GPRESSURE: 3470500 936.459 -41.1774 -306.733 -136.474 540.348 94.0714 -283.569 6.15231 -1077.26 PRESSAVG: 3470500 781.254 -70.5534 38.9762 -70.5534 427.604 -51.8309 56.2468 -65.8193 -1253.06 GPRESSAVG: 3470500 782.23 -63.4783 41.5397 -63.4905 432.247 -51.1838 49.6214 -79.3245 -1253.02 ENERGY: 3470500 6274.8011 12293.8309 5011.3245 248.8711 -113790.5379 1538.1990 1.8178 0.0000 35376.3680 -53045.3254 309.9457 -88421.6934 -52853.1615 308.9774 -12299.1438 133.1825 455431.7594 -14.7329 -12.8480 SMD 3470600 -19.0961 -9.03458 -28.8741 0 0 -31.5375 PRESSURE: 3470600 -11592.3 2.29271 195.158 2.29271 -11254.5 -23.3299 199.193 -30.7551 -13060.2 GPRESSURE: 3470600 506.981 -7.94035 340.47 58.5127 571.284 -32.1248 276.314 172.475 -1023.96 PRESSAVG: 3470600 598.838 -40.9345 113.617 -40.9345 528.131 39.1712 117.885 29.5074 -1093.23 GPRESSAVG: 3470600 602.923 -42.2361 119.2 -33.3315 517.211 40.1994 118.259 38.7685 -1094.32 ENERGY: 3470600 6347.5781 12185.1838 5051.7483 227.2377 -113221.0698 1191.6418 2.0662 0.0000 35226.8030 -52988.8110 308.6353 -88215.6140 -52798.8327 309.2911 -11969.0189 18.1013 456387.0932 11.2476 8.6038 SMD 3470700 -18.9675 -9.46702 -28.8871 0 0 -30.7024 PRESSURE: 3470700 -11805.4 183.349 97.7711 183.349 -11769 -184.361 110.095 -185.215 -13863.9 GPRESSURE: 3470700 86.5826 63.0601 174.592 106.065 281.101 -81.8018 107.039 -65.1346 -1726.39 PRESSAVG: 3470700 769.846 19.8823 113.4 19.8823 537.92 52.7263 119.914 45.8433 -1206.25 GPRESSAVG: 3470700 766.729 22.939 112.092 8.9206 539.41 45.8823 118.094 45.2286 -1206.23 ENERGY: 3470700 6426.5327 12226.6834 4989.6234 264.9346 -113414.1276 1288.5229 2.7846 0.0000 35224.8832 -52990.1628 308.6185 -88215.0460 -52803.4449 308.9410 -12479.4580 -452.9025 457039.0220 33.8379 33.3030 SMD 3470800 -18.551 -9.63895 -29.0581 0 0 -18.8881 PRESSURE: 3470800 -12246.2 -381.217 73.1132 -381.217 -12331 16.6392 81.7697 14.3852 -12937.3 GPRESSURE: 3470800 240.102 -290.939 199.53 -236.017 -157.475 -5.01891 133.463 -135.461 -880.55 PRESSAVG: 3470800 645.747 71.6676 -10.482 71.6676 608.872 95.6371 0.818781 98.3264 -1131.95 GPRESSAVG: 3470800 657.151 71.002 -13.4519 67.4186 611.482 104.961 8.66463 94.5445 -1135.31 ENERGY: 3470800 6547.8809 12256.8399 4937.9669 254.6182 -113278.6208 1082.7386 2.9298 0.0000 35210.2666 -52985.3799 308.4905 -88195.6465 -52803.5812 309.1850 -12504.8385 -265.9740 456738.9077 40.8881 44.4422 SMD 3470900 -18.0236 -9.59279 -28.9354 0 0 -27.4867 PRESSURE: 3470900 -11412 77.4917 17.9251 77.4917 -11250.5 196.564 15.0846 184.165 -13386.1 GPRESSURE: 3470900 607.702 111.055 2.57869 60.9705 740.445 -19.2234 72.0795 -66.6573 -1278.84 PRESSAVG: 3470900 603.905 38.5788 42.6999 38.5788 476.221 -25.6858 47.1865 -29.3288 -1152.67 GPRESSAVG: 3470900 594.343 44.2576 38.4105 32.7241 470.161 -33.213 46.3398 -30.2172 -1143 ENERGY: 3470900 6363.1301 12242.4412 5044.7111 257.5810 -113306.3329 1202.1210 2.5670 0.0000 35193.8709 -52999.9107 308.3468 -88193.7815 -52815.1682 309.3850 -12016.1912 23.1023 455867.2404 -24.1813 -26.1636 SMD 3471000 -18.7071 -9.46022 -29.0476 0 0 -19.7609 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3471000 -11070.1 -183.349 -312.139 -183.349 -11250.6 36.0664 -309.769 32.3908 -13077.4 GPRESSURE: 3471000 911.51 31.0567 12.1178 -87.7782 687.712 30.4627 -163.662 -36.6145 -764.136 PRESSAVG: 3471000 655.362 1.12381 139.457 1.12381 482.183 76.8592 137.5 68.0857 -1201.17 GPRESSAVG: 3471000 649.861 2.1444 138.856 10.9951 498.01 81.0742 139.566 71.2225 -1206.32 TIMING: 3471000 CPU: 80777.7, 0.0234542/step Wall: 80777.7, 0.0234542/step, 16.4766 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3471000 6391.0375 12220.5065 5025.7479 244.6933 -113584.8378 1464.6881 1.7210 0.0000 35229.2830 -53007.1607 308.6571 -88236.4437 -52822.6171 309.1384 -11799.3461 278.3622 455379.2120 -21.2091 -19.4829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3471000 WRITING COORDINATES TO DCD FILE AT STEP 3471000 WRITING COORDINATES TO RESTART FILE AT STEP 3471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3471000 FINISHED WRITING RESTART VELOCITIES SMD 3471100 -18.8315 -9.96155 -29.3353 0 -0 0.157768 PRESSURE: 3471100 -11798.3 -169.056 -405.799 -169.056 -11643.2 -185.956 -403.439 -176.337 -13292.2 GPRESSURE: 3471100 164.985 -46.374 -45.0458 -310.962 591.16 -151.787 -197.991 -303.777 -1240.14 PRESSAVG: 3471100 707.897 75.3702 8.27129 75.3702 505.98 93.061 8.76398 96.0614 -1199.01 GPRESSAVG: 3471100 712.714 72.1936 20.8523 71.0237 503.313 89.5277 7.41013 97.6363 -1188.6 ENERGY: 3471100 6447.0137 12280.5915 5027.8443 244.0861 -113280.3924 935.1557 2.1513 0.0000 35353.2543 -52990.2954 309.7432 -88343.5497 -52805.3378 309.2635 -12244.5609 -161.3311 455593.8071 4.9551 9.1435 SMD 3471200 -19.0623 -9.93259 -29.1181 0 0 -15.003 PRESSURE: 3471200 -11456.5 20.2273 2.13276 20.2273 -11639.8 248.86 1.40062 251.489 -13424.5 GPRESSURE: 3471200 575.761 63.2601 26.6562 98.4176 380.245 167.341 -52.6506 124.281 -1311.1 PRESSAVG: 3471200 677.711 -24.9201 53.729 -24.9201 563.122 -22.8205 52.8094 -14.7989 -1215.85 GPRESSAVG: 3471200 679.867 -16.7602 49.9742 -22.905 567.955 -13.2484 38.9868 -19.9403 -1219.18 ENERGY: 3471200 6436.8213 12304.9324 5024.4655 246.1198 -113392.9557 1144.3413 1.8482 0.0000 35168.9666 -53065.4605 308.1286 -88234.4271 -52876.0141 310.2809 -12173.5942 -118.3654 456275.8602 8.3292 9.5481 SMD 3471300 -19.1135 -9.82722 -28.9617 0 0 -25.937 PRESSURE: 3471300 -11491.7 342.41 -121.318 342.41 -11766.3 43.1055 -105.658 41.9015 -13358.2 GPRESSURE: 3471300 1046.17 143.335 -151.779 44.6015 674.061 -81.8613 -158.095 47.3977 -1153.53 PRESSAVG: 3471300 717.638 124.249 27.2208 124.249 541.821 21.6432 35.647 24.1164 -1255.46 GPRESSAVG: 3471300 722.767 107.058 19.1181 123.3 536.428 10.5133 38.7487 26.404 -1257.37 ENERGY: 3471300 6377.0294 12283.9222 5025.2988 255.3038 -113706.6414 1422.7493 2.2536 0.0000 35293.9861 -53046.0982 309.2240 -88340.0842 -52863.4562 309.8336 -12205.3845 188.9023 455564.3403 1.3333 0.6099 SMD 3471400 -18.7075 -10.0108 -28.9496 0 0 -26.8482 PRESSURE: 3471400 -11547.3 123.002 -128.405 123.002 -12051 -314.233 -110.013 -316.983 -13026.7 GPRESSURE: 3471400 825.73 -26.7449 -79.5469 33.3535 650.45 -110.404 -292.081 -254.694 -852.194 PRESSAVG: 3471400 705.536 54.9287 -37.5189 54.9287 491.719 74.0582 -19.6624 71.0988 -1173.81 GPRESSAVG: 3471400 706.074 57.7606 -35.4173 64.3816 487.569 86.9662 -12.6529 63.2511 -1173.75 ENERGY: 3471400 6401.3615 12280.3379 5042.8689 260.6030 -113572.4147 1260.0422 2.5274 0.0000 35290.4254 -53034.2483 309.1928 -88324.6737 -52851.7595 309.4955 -12208.3363 207.9952 456071.3687 7.8141 6.6308 SMD 3471500 -18.7366 -10.0449 -29.5674 0 -0 16.011 PRESSURE: 3471500 -11914.4 176.064 -35.0461 176.064 -12753 -317.66 -20.6344 -321.215 -13310.1 GPRESSURE: 3471500 408.779 -138.077 81.7719 32.7217 27.8309 -316.17 -46.719 -109.629 -1073.63 PRESSAVG: 3471500 709.005 -52.0521 -37.0612 -52.0521 392.638 24.2221 -25.1806 20.3352 -1110.85 GPRESSAVG: 3471500 701.053 -41.4362 -33.901 -61.6643 397.633 13.8948 -37.1455 28.0118 -1120.29 ENERGY: 3471500 6456.4674 12145.1815 4998.0739 256.5342 -113378.4384 1194.6066 2.0197 0.0000 35251.1824 -53074.3727 308.8489 -88325.5551 -52888.8796 309.4348 -12659.1627 -212.3400 455989.3964 -3.0675 -7.2007 SMD 3471600 -18.8332 -10.2894 -29.4897 0 -0 10.537 PRESSURE: 3471600 -11882.7 -182.884 -435.797 -182.884 -11926.7 -269.653 -420.012 -263.636 -12607 GPRESSURE: 3471600 517.341 -74.8385 -210.216 -197.133 453.457 -321.159 -232.122 -392.724 -563.86 PRESSAVG: 3471600 683.327 -52.4316 -43.4111 -52.4316 445.182 50.6496 -26.8021 54.0707 -1124.57 GPRESSAVG: 3471600 681.223 -58.6125 -39.687 -54.2896 439.785 48.4243 -16.4731 66.9515 -1120.5 ENERGY: 3471600 6329.3744 12253.9843 5011.4164 237.3864 -113461.9658 1356.4157 2.0448 0.0000 35210.6564 -53060.6875 308.4939 -88271.3439 -52879.4060 309.4514 -12138.7758 135.6460 455848.6362 1.3145 0.1698 SMD 3471700 -18.7508 -10.2494 -29.1555 0 0 -12.7481 PRESSURE: 3471700 -11748.5 220.788 -383.955 220.788 -11336.7 184.92 -371.917 191.89 -12885.5 GPRESSURE: 3471700 517.148 109.966 -223.686 234.76 803.401 229.256 -162.035 83.4737 -984.987 PRESSAVG: 3471700 790.886 50.1976 -58.8785 50.1976 310.964 37.2283 -41.3323 43.9744 -1025.42 GPRESSAVG: 3471700 796.234 52.2035 -60.0627 59.4596 316.054 52.2323 -43.963 31.9554 -1023.59 ENERGY: 3471700 6377.1578 12108.0452 5042.0890 275.6900 -113503.5648 1391.1744 1.4318 0.0000 35189.6927 -53118.2838 308.3102 -88307.9765 -52932.6048 308.0641 -11990.2546 111.8540 455722.4648 25.4759 29.5662 SMD 3471800 -18.5384 -9.93694 -29.162 0 0 -12.3666 PRESSURE: 3471800 -10674.9 83.5055 -10.1681 83.5055 -11418.7 171.463 -12.9552 178.98 -13096 GPRESSURE: 3471800 1159.48 15.4261 -72.2807 87.2844 651.189 254.761 35.6755 134.198 -1062.58 PRESSAVG: 3471800 759.313 81.8405 53.3625 81.8405 332.373 -30.6471 57.6646 -23.439 -1133.27 GPRESSAVG: 3471800 764.398 99.2659 46.7763 78.6666 330.169 -39.9168 57.6748 -20.893 -1136.91 ENERGY: 3471800 6331.6794 12243.6163 5010.7316 217.0272 -113459.6166 1441.8719 0.7759 0.0000 35068.0566 -53145.8577 307.2445 -88213.9142 -52969.3300 308.7281 -11729.8813 249.3661 455720.7854 -13.8617 -14.1146 SMD 3471900 -18.3942 -10.4186 -29.4007 0 -0 4.1466 PRESSURE: 3471900 -11683 221.176 -147.296 221.176 -11884.3 -72.893 -149 -61.2304 -13223.8 GPRESSURE: 3471900 605.437 144.352 -44.6588 114.111 606.403 8.40624 49.8799 104.14 -1261.12 PRESSAVG: 3471900 725.807 121.98 -6.72692 121.98 476.399 60.9785 -10.4858 71.3598 -1143.7 GPRESSAVG: 3471900 719.217 102.291 0.855 120.869 483.792 64.1922 -12.3137 70.4279 -1150.17 ENERGY: 3471900 6306.4764 12240.7426 5012.6770 266.0885 -113552.9544 1284.1561 1.3747 0.0000 35363.3031 -53078.1362 309.8313 -88441.4392 -52892.8510 308.5014 -12263.6873 -16.4248 455957.6783 19.5026 17.6128 SMD 3472000 -18.7201 -10.5116 -29.779 0 -0 30.3617 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3472000 -11564.8 -73.4358 -127.184 -73.4358 -11640.9 -110.173 -127.085 -96.7974 -12687 GPRESSURE: 3472000 765.848 -355.886 -148.773 -134.092 906.959 -46.2837 -164.775 73.4954 -635.858 PRESSAVG: 3472000 623.928 -19.5612 -44.5549 -19.5612 419.543 -40.5173 -45.8193 -30.7003 -996.066 GPRESSAVG: 3472000 625.606 -21.7827 -49.1921 -15.8285 420.468 -41.7087 -49.7339 -26.0337 -983.335 TIMING: 3472000 CPU: 80801.4, 0.0236952/step Wall: 80801.4, 0.0236952/step, 16.6393 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3472000 6410.8101 12110.4792 5026.6510 261.2862 -113452.3754 1417.5947 2.1454 0.0000 35130.2778 -53093.1310 307.7896 -88223.4089 -52913.3079 309.3020 -11964.2084 345.6497 455726.6797 15.8015 20.9129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3472000 WRITING COORDINATES TO DCD FILE AT STEP 3472000 WRITING COORDINATES TO RESTART FILE AT STEP 3472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3472000 FINISHED WRITING RESTART VELOCITIES SMD 3472100 -18.6644 -10.3529 -29.3881 0 -0 3.13454 PRESSURE: 3472100 -11471.6 142.645 55.5361 142.645 -11651.1 -8.13759 71.1221 -3.75845 -13120.7 GPRESSURE: 3472100 841.845 155.016 199.87 116.415 648.983 272.733 117.433 201.957 -913.513 PRESSAVG: 3472100 658.653 20.4812 21.6158 20.4812 402.605 146.972 34.301 153.17 -1095.02 GPRESSAVG: 3472100 658.543 26.2574 18.8045 23.0746 398.829 145.118 38.1324 159.409 -1097.89 ENERGY: 3472100 6353.0114 12314.2444 4942.0956 236.9522 -113525.6085 1397.4686 1.4204 0.0000 35101.1483 -53179.2676 307.5344 -88280.4159 -52993.1609 308.5864 -12081.1481 192.4382 455597.5799 -11.2547 -13.5069 SMD 3472200 -18.3255 -10.041 -29.3312 0 0 -0.889725 PRESSURE: 3472200 -11568.1 186.264 -270.404 186.264 -11377.4 187.313 -256.152 183.545 -13100.6 GPRESSURE: 3472200 765.472 132.315 -88.9677 50.709 713.998 134.499 -119.417 105.477 -982.2 PRESSAVG: 3472200 815.442 50.1966 -24.3762 50.1966 343.539 25.399 -8.74875 29.1594 -1165.85 GPRESSAVG: 3472200 812.584 47.7561 -21.2722 52.917 344.253 26.6598 2.37786 24.0107 -1162.35 ENERGY: 3472200 6328.9097 12283.8074 4983.9368 240.0454 -113485.8235 1267.5617 0.6148 0.0000 35242.9613 -53137.9863 308.7769 -88380.9476 -52948.8503 308.8194 -12015.3800 165.7566 456152.0812 -2.2910 -1.8362 LDB: ============= START OF LOAD BALANCING ============== 80850.5 LDB: ============== END OF LOAD BALANCING =============== 80850.5 SMD 3472300 -18.4301 -10.1152 -29.4241 0 -0 5.49653 PRESSURE: 3472300 -11976.5 62.7055 55.8028 62.7055 -11698.3 -50.3651 73.6464 -49.417 -13566.1 GPRESSURE: 3472300 378.206 98.5056 -31.1331 105.292 674.065 -107.517 96.0604 -145.645 -1332.87 PRESSAVG: 3472300 735.411 88.2787 76.0147 88.2787 398.12 61.2978 93.7065 59.7275 -1183.82 GPRESSAVG: 3472300 739.217 89.4497 79.446 75.7073 397.57 67.7048 81.4101 54.7893 -1192.57 ENERGY: 3472300 6515.6368 12279.0339 5007.1832 248.8624 -113669.4894 1258.5906 1.1202 0.0000 35148.9277 -53210.1347 307.9530 -88359.0624 -53030.0497 309.1639 -12413.6125 -93.5342 455822.6409 -16.7624 -18.5926 LDB: ============= START OF LOAD BALANCING ============== 80852.9 LDB: TIME 80852.9 LOAD: AVG 1.53688 MAX 1.58154 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25476 LDB: TIME 80852.9 LOAD: AVG 1.53688 MAX 1.58154 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25476 LDB: ============== END OF LOAD BALANCING =============== 80852.9 SMD 3472400 -18.4718 -10.3185 -29.8176 0 -0 32.7638 PRESSURE: 3472400 -11478.9 11.2302 -63.501 11.2302 -12151.6 62.5789 -39.0855 66.6419 -13676.4 GPRESSURE: 3472400 689.151 19.2752 -148.501 -26.4751 155.656 73.5845 -101.499 65.4217 -1306.63 PRESSAVG: 3472400 751.677 50.13 46.8402 50.13 497.297 59.5577 68.8203 60.8832 -1265.38 GPRESSAVG: 3472400 756.655 35.9567 35.1003 62.5522 490.848 58.2132 71.6737 69.0688 -1257.27 ENERGY: 3472400 6394.8697 12197.7031 4986.4181 231.3063 -113507.4373 1255.5211 2.7066 0.0000 35314.0146 -53124.8977 309.3994 -88438.9124 -52930.4039 309.2616 -12435.6322 -153.9424 456262.9236 -5.4695 -3.2546 SMD 3472500 -18.6795 -10.3759 -29.3353 0 0 -0.811661 PRESSURE: 3472500 -10757.1 99.9111 237.445 99.9111 -11958.7 68.4758 265.962 76.6593 -13384.8 GPRESSURE: 3472500 1385.71 184.769 185.521 80.2882 184.401 39.3787 333.463 -72.242 -1119.06 PRESSAVG: 3472500 867.754 69.698 40.1622 69.698 351.642 68.3241 67.0315 79.5729 -1182.61 GPRESSAVG: 3472500 854.702 80.82 48.1771 64.6078 363.016 74.1823 68.8842 76.4958 -1191.85 ENERGY: 3472500 6454.3366 12356.8225 5000.2282 213.8448 -113552.5654 1330.6476 3.7017 0.0000 35020.7207 -53172.2634 306.8298 -88192.9841 -52996.8253 308.2529 -12033.5380 150.3478 455939.0671 12.2625 8.6221 SMD 3472600 -18.4196 -9.8865 -29.2986 0 0 -3.43348 PRESSURE: 3472600 -12016.3 49.3646 -358.034 49.3646 -12409 118.102 -345.138 121.945 -13369.2 GPRESSURE: 3472600 613.112 -9.17132 -235.17 -3.65087 93.7184 204.69 80.2842 -31.2956 -1324.08 PRESSAVG: 3472600 850.01 120.48 -35.1991 120.48 314.42 101.687 -11.479 109.466 -1079.83 GPRESSAVG: 3472600 854.124 125.456 -33.5743 118.878 312.736 99.2164 -13.6283 99.5163 -1082.19 ENERGY: 3472600 6441.9161 12318.8977 5012.6286 245.9152 -113379.9397 1175.1590 1.9299 0.0000 35055.6561 -53127.8372 307.1359 -88183.4933 -52943.9846 308.4797 -12598.1390 -205.7498 456456.2314 28.2005 28.2248 SMD 3472700 -18.6052 -9.78332 -29.4056 0 -0 3.93102 PRESSURE: 3472700 -11087 251.101 -401.48 251.101 -11729.3 126.557 -387.415 129.782 -13289.7 GPRESSURE: 3472700 1131.14 62.6618 -217.79 188.525 716.381 -157.266 -49.2608 73.8468 -1257.79 PRESSAVG: 3472700 755.909 104.566 -44.6335 104.566 388.643 18.6648 -31.5052 21.2522 -1154.43 GPRESSAVG: 3472700 753.273 89.4784 -42.8603 104.198 388.492 7.34358 -37.1977 20.1434 -1146.84 ENERGY: 3472700 6331.8331 12271.7891 5082.3113 226.1069 -113329.3284 1202.5250 1.0536 0.0000 35181.7880 -53031.9214 308.2409 -88213.7094 -52843.0907 308.8295 -12035.3336 196.5756 456404.9703 -3.2936 -1.6901 SMD 3472800 -18.9008 -9.96981 -29.3835 0 -0 2.32975 PRESSURE: 3472800 -11184.2 114.254 -315.335 114.254 -11787.4 -202.44 -298.547 -201.561 -12880.5 GPRESSURE: 3472800 1113.33 134.482 -124.818 3.19829 552.726 -262.486 -182.946 -254.361 -944.768 PRESSAVG: 3472800 846.287 63.5911 25.3336 63.5911 397.947 -9.34916 35.7202 -6.673 -1193.16 GPRESSAVG: 3472800 849.535 77.9459 27.9723 65.3695 386.182 -1.96202 36.2465 1.32951 -1191.6 ENERGY: 3472800 6421.5199 12382.8316 5065.8504 241.4529 -113439.1418 1173.4616 2.8192 0.0000 35160.3444 -52990.8617 308.0531 -88151.2062 -52807.4288 309.6987 -11950.6791 240.4278 455734.8411 17.0261 14.7070 SMD 3472900 -18.759 -10.2519 -29.67 0 -0 22.1618 PRESSURE: 3472900 -11200.7 259.876 -77.4428 259.876 -12041.2 52.9346 -62.3672 66.9156 -13680.1 GPRESSURE: 3472900 771.076 132.664 108.946 98.2102 437.595 146.118 83.6664 20.6085 -1571.2 PRESSAVG: 3472900 793.715 54.9554 21.6313 54.9554 361.59 2.71097 40.7508 8.11874 -1109.29 GPRESSAVG: 3472900 793.774 60.5085 19.8163 60.1246 371.214 5.01217 45.6619 6.48225 -1106.16 ENERGY: 3472900 6387.0431 12315.3350 5068.7730 256.2976 -113339.5940 1209.0843 3.7790 0.0000 35206.3205 -52892.9613 308.4559 -88099.2818 -52706.5831 309.4716 -12307.3353 -120.8434 455911.8478 15.3396 19.6089 SMD 3473000 -18.2692 -10.1682 -29.3006 0 0 -3.56798 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3473000 -10939.6 357.831 -209.806 357.831 -11533.7 206.086 -191.989 214.48 -13116 GPRESSURE: 3473000 1100.73 284.43 33.7151 242.759 963.834 189.582 154.767 92.7437 -823.828 PRESSAVG: 3473000 840.681 12.9023 4.41821 12.9023 488.06 135.622 20.504 148.029 -1260.85 GPRESSAVG: 3473000 838.726 -5.59173 9.2007 9.54542 479.899 128.563 19.3922 157.216 -1267.5 TIMING: 3473000 CPU: 80824.9, 0.0235369/step Wall: 80824.9, 0.0235369/step, 16.5216 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3473000 6374.9020 12310.2627 5094.8865 238.9387 -113705.8701 1501.1186 2.7420 0.0000 35164.2267 -53018.7930 308.0871 -88183.0197 -52835.8582 310.4063 -11863.0800 413.5774 455287.0607 22.6297 17.0404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3473000 WRITING COORDINATES TO DCD FILE AT STEP 3473000 WRITING COORDINATES TO RESTART FILE AT STEP 3473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3473000 FINISHED WRITING RESTART VELOCITIES SMD 3473100 -18.3034 -9.71551 -29.4023 0 -0 3.42218 PRESSURE: 3473100 -11180.8 316.192 -193.88 316.192 -12408.2 260.024 -172.601 280.624 -13308.5 GPRESSURE: 3473100 778.506 182.138 70.4367 64.4406 216.925 213.497 118.378 -100.315 -1124.86 PRESSAVG: 3473100 837.38 63.6713 145.489 63.6713 273.088 30.7994 163.703 47.145 -1186.5 GPRESSAVG: 3473100 837.753 78.1871 136.776 63.1383 276.139 33.914 167.122 33.18 -1184.17 ENERGY: 3473100 6321.8913 12280.7987 5008.2426 246.0652 -113432.3761 1263.4623 3.3372 0.0000 35284.9513 -53023.6275 309.1448 -88308.5789 -52826.1433 308.8597 -12299.1922 -43.1435 456124.5113 -25.3432 -23.4254 SMD 3473200 -18.6752 -9.74587 -29.868 0 -0 35.7151 PRESSURE: 3473200 -11599.1 265.165 -252.414 265.165 -11841.2 -198.527 -237.837 -197.324 -13109.4 GPRESSURE: 3473200 744.811 144.176 49.2593 279.975 417.112 -70.3327 101.929 -101.179 -918.934 PRESSAVG: 3473200 766.059 71.6942 -46.9609 71.6942 225.359 36.1664 -25.5905 47.4071 -1060.62 GPRESSAVG: 3473200 768.53 58.9985 -54.5043 68.0569 221.815 36.5301 -20.4885 48.473 -1061.77 ENERGY: 3473200 6438.8039 12194.2521 4989.5866 234.9286 -113574.5900 1454.9929 2.6603 0.0000 35240.9554 -53018.4103 308.7593 -88259.3656 -52835.4606 308.9623 -12183.2334 80.9963 454986.5981 -23.0660 -23.8090 SMD 3473300 -18.903 -9.8713 -29.6388 0 -0 19.7157 PRESSURE: 3473300 -11215.6 -295.554 -416.828 -295.554 -12185.7 -313.52 -404.808 -310.633 -12816.5 GPRESSURE: 3473300 907.314 -189.133 -101.77 -304.765 168.808 -197.799 -115.204 -114.849 -861.606 PRESSAVG: 3473300 715.359 19.86 86.8609 19.86 243.906 3.7805 100.442 5.95328 -974.848 GPRESSAVG: 3473300 719.853 32.2837 100.329 27.639 242.683 2.24617 95.389 20.708 -974.851 ENERGY: 3473300 6423.0453 12286.3362 5039.3528 243.4376 -113385.7285 1255.0439 2.0099 0.0000 35120.9357 -53015.5672 307.7078 -88136.5029 -52834.5658 309.2046 -12072.6008 71.5052 455359.9245 -5.1942 -4.1052 SMD 3473400 -18.7032 -9.49852 -29.6669 0 -0 21.6009 PRESSURE: 3473400 -11964 226.943 322.319 226.943 -12526.3 -32.8574 352.445 -38.5622 -13128.1 GPRESSURE: 3473400 326.585 99.6005 330.785 -19.825 -0.887354 -148.737 238.268 115.598 -1020.22 PRESSAVG: 3473400 768.876 13.655 61.1646 13.655 453.925 82.9173 81.8905 80.3748 -1106.23 GPRESSAVG: 3473400 765.378 16.361 54.3612 3.55455 460.305 81.9885 82.3274 73.6791 -1107.11 ENERGY: 3473400 6406.0310 12324.9286 5052.5758 234.5544 -113214.5021 1093.5730 3.0146 0.0000 35187.8569 -52911.9678 308.2941 -88099.8247 -52730.6815 309.7760 -12539.4679 -231.5065 456481.9426 38.8559 39.5259 SMD 3473500 -18.4319 -9.31901 -29.4295 0 -0 5.04037 PRESSURE: 3473500 -11167.6 -280.125 -90.656 -280.125 -11631.6 104.615 -62.0534 102.06 -13301.9 GPRESSURE: 3473500 1063.84 -254.49 120.629 -202.589 586.842 181.042 -18.9077 81.557 -1050.59 PRESSAVG: 3473500 830.912 -80.1445 47.4097 -80.1445 378.033 -8.92703 78.3389 -13.8285 -1177.66 GPRESSAVG: 3473500 828.471 -81.4013 46.9493 -80.3593 379.625 -0.777177 77.6926 -18.1109 -1173.39 ENERGY: 3473500 6408.8882 12292.8950 4994.3042 250.8571 -113492.2869 1378.9831 2.1698 0.0000 35335.1742 -52829.0154 309.5848 -88164.1896 -52648.9453 310.0581 -12033.6592 200.0287 455814.6992 10.4296 11.5688 SMD 3473600 -18.3805 -9.16104 -29.4299 0 -0 4.99787 PRESSURE: 3473600 -11448.2 -372.925 -82.7789 -372.925 -12286.1 -323.889 -45.5227 -321.202 -12938.2 GPRESSURE: 3473600 867.061 -186.404 -175.821 -226.019 105.625 -148.434 115.903 -194.172 -864.416 PRESSAVG: 3473600 777.965 -36.8502 27.684 -36.8502 334.98 17.178 64.5444 18.0989 -1054.1 GPRESSAVG: 3473600 774.636 -37.0487 32.3925 -38.3251 325.282 11.0458 65.8122 18.3083 -1056.56 ENERGY: 3473600 6335.5319 12274.0873 5013.7872 240.9383 -113454.0030 1157.3191 2.0196 0.0000 35668.6246 -52761.6950 312.5063 -88430.3196 -52569.9462 310.4447 -12224.1619 36.0899 455818.8507 19.6139 14.4532 SMD 3473700 -18.064 -9.46375 -29.4294 0 -0 4.89231 PRESSURE: 3473700 -10862.6 -137.955 -25.4742 -137.955 -11841.6 -300.725 0.0272098 -303.556 -12898.8 GPRESSURE: 3473700 1140.35 124.616 -20.6398 -118.047 560.921 -66.1949 92.3821 -157.608 -581.235 PRESSAVG: 3473700 847.899 -12.6545 95.4263 -12.6545 220.12 29.2964 126.186 29.1947 -1137.19 GPRESSAVG: 3473700 850.589 -21.5057 96.1922 -11.4937 219.267 24.093 122.893 34.9849 -1139.62 ENERGY: 3473700 6431.9523 12293.0739 4938.3893 254.5017 -113432.1819 1386.5336 1.2668 0.0000 35370.6709 -52755.7935 309.8958 -88126.4644 -52573.1822 310.5437 -11867.6696 373.3469 455112.0358 -23.0562 -23.2534 SMD 3473800 -17.851 -9.40033 -29.2337 0 0 -8.77743 PRESSURE: 3473800 -11566.4 -18.6809 293.683 -18.6809 -12218.1 -250.485 312.808 -256.95 -13177.5 GPRESSURE: 3473800 573.63 -43.7579 -26.58 87.92 145.206 -40.1402 198.627 -7.54349 -943.347 PRESSAVG: 3473800 905.917 -57.4357 82.4025 -57.4357 197.934 90.0313 110.489 84.8635 -1113.67 GPRESSAVG: 3473800 901.35 -61.3557 75.7121 -46.107 203.261 104.568 101.209 80.0135 -1119.3 ENERGY: 3473800 6449.6934 12271.7391 4933.5843 254.0853 -113536.5010 1298.9838 1.3742 0.0000 35576.3037 -52750.7373 311.6974 -88327.0409 -52565.6876 311.0607 -12320.6835 -74.8370 456006.8091 -3.2743 -4.8974 SMD 3473900 -18.4675 -9.42307 -29.3037 0 0 -3.98454 PRESSURE: 3473900 -11232.6 -89.3669 -11.6659 -89.3669 -11998.9 338.508 4.03588 339.207 -13196.5 GPRESSURE: 3473900 789.66 -119.083 -170.929 -71.7978 203.064 226.984 -82.9711 421.529 -1187.78 PRESSAVG: 3473900 751.104 -138.453 107.568 -138.453 356.285 133.7 124.698 130.931 -1141.16 GPRESSAVG: 3473900 753.657 -132.415 117.514 -144.636 354.289 119.588 131.021 126.824 -1132.37 ENERGY: 3473900 6346.8115 12343.3424 5057.6358 254.9287 -113445.1543 1355.3642 1.1256 0.0000 35304.8067 -52781.1395 309.3188 -88085.9462 -52587.5422 310.7978 -12142.6811 -65.0196 456595.6162 -11.2577 -8.1424 SMD 3474000 -18.7415 -9.584 -29.5977 0 -0 16.3742 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3474000 -10927 -23.975 261.118 -23.975 -11788.9 328.654 277.719 342.269 -12852 GPRESSURE: 3474000 1160.31 -39.1931 64.1357 -13.1407 555.699 154.475 64.9054 301.635 -944.309 PRESSAVG: 3474000 751.996 -91.617 185.354 -91.617 341.655 60.9845 203.144 68.2939 -1112.55 GPRESSAVG: 3474000 756.279 -90.3329 178.325 -96.2343 348.356 65.9973 207.606 65.4433 -1111.6 TIMING: 3474000 CPU: 80848.3, 0.0233241/step Wall: 80848.3, 0.0233241/step, 16.3657 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3474000 6377.5825 12309.7647 4995.7618 269.8393 -113339.6879 1351.5059 1.7155 0.0000 35201.7356 -52831.7827 308.4157 -88033.5183 -52647.5196 309.2107 -11855.9776 257.2341 456484.2226 -6.2997 -2.3212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3474000 WRITING COORDINATES TO DCD FILE AT STEP 3474000 WRITING COORDINATES TO RESTART FILE AT STEP 3474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3474000 FINISHED WRITING RESTART VELOCITIES SMD 3474100 -18.6904 -9.40441 -29.5848 0 -0 15.4108 PRESSURE: 3474100 -11167.6 -130.992 41.1678 -130.992 -11702.1 183.088 48.6328 202.742 -12772.5 GPRESSURE: 3474100 922.424 -199.418 44.3526 -111.98 588.817 -18.6663 92.7433 71.5582 -833.313 PRESSAVG: 3474100 829.838 -61.9733 121.161 -61.9733 315.261 102.855 131.403 119.346 -1074.89 GPRESSAVG: 3474100 822.972 -68.8063 120.718 -66.0205 307.306 100.624 129.188 123.127 -1073.19 ENERGY: 3474100 6391.4714 12221.5620 4961.6886 260.8888 -113298.2812 1334.1430 1.7973 0.0000 35263.0570 -52863.6732 308.9530 -88126.7302 -52671.7821 309.9553 -11880.7240 225.9761 456446.6676 23.4016 19.0290 SMD 3474200 -18.2713 -9.6158 -29.2447 0 0 -8.29104 PRESSURE: 3474200 -11958.6 412.96 132.255 412.96 -12465.9 280.345 144.105 298.869 -12842.1 GPRESSURE: 3474200 328.002 157.1 193.998 100.789 4.32286 35.4749 264.147 79.927 -861.661 PRESSAVG: 3474200 843.879 -57.3091 84.8364 -57.3091 210.589 104.939 96.6064 126.422 -1050.58 GPRESSAVG: 3474200 847.851 -52.8112 84.058 -53.6031 207.449 101.202 95.121 127.003 -1052.07 ENERGY: 3474200 6498.8741 12245.9446 4980.3610 251.4411 -113049.9216 993.9557 2.2533 0.0000 35302.5145 -52774.5772 309.2987 -88077.0917 -52594.1178 309.7605 -12422.2021 -176.4455 457242.6072 1.2972 1.0757 SMD 3474300 -18.2759 -9.44597 -29.3309 0 0 -2.37109 PRESSURE: 3474300 -11489.6 72.0872 -203.485 72.0872 -12060.5 371.146 -197.159 389.133 -12833.5 GPRESSURE: 3474300 771.146 -194.265 63.7643 -14.4109 171.583 148.806 -40.5923 298.547 -829.217 PRESSAVG: 3474300 822.79 -19.7019 120.628 -19.7019 280.929 46.1701 131.315 64.2298 -1060.64 GPRESSAVG: 3474300 827.425 -15.2303 126.211 -19.4114 285.815 51.0232 136.153 67.6118 -1063.69 ENERGY: 3474300 6431.3436 12289.5240 5008.1706 252.2076 -113454.5085 1506.7920 1.3858 0.0000 35145.9853 -52819.0995 307.9273 -87965.0848 -52634.3119 309.2508 -12127.8594 37.8372 456379.8554 14.3582 16.5170 SMD 3474400 -18.6402 -9.11981 -29.4557 0 -0 6.23521 PRESSURE: 3474400 -11212.2 -220.123 -206.946 -220.123 -11946.4 350.057 -209.276 367.612 -13418.2 GPRESSURE: 3474400 797.038 -154.454 -325.283 -267.483 245.902 170.557 -252.04 222.928 -1278.19 PRESSAVG: 3474400 789.217 -139.632 -13.8148 -139.632 396.577 83.3284 -12.5375 100.562 -1173.77 GPRESSAVG: 3474400 780.574 -142.053 -12.9079 -129.308 395.768 81.59 -16.5603 103.596 -1175.29 ENERGY: 3474400 6352.1154 12218.7679 4969.2470 263.0214 -113363.2464 1281.3060 1.0759 0.0000 35368.1297 -52909.5829 309.8736 -88277.7126 -52725.4406 309.6601 -12192.2771 -78.4168 455831.8093 4.0095 0.3494 SMD 3474500 -18.8006 -9.14081 -29.3502 0 0 -1.17 PRESSURE: 3474500 -10967.8 -387.261 307.645 -387.261 -11749.3 -255.395 311.986 -229.772 -13179.5 GPRESSURE: 3474500 820.473 -340.448 96.492 -307.266 436.489 -3.62856 406.444 -26.8767 -1165.88 PRESSAVG: 3474500 889.317 -136.411 52.9022 -136.411 408.195 52.1592 51.9728 75.8631 -1182.27 GPRESSAVG: 3474500 891.58 -135.198 47.1999 -141.413 401.689 56.361 50.9782 75.6822 -1178.09 ENERGY: 3474500 6329.6207 12324.5242 5080.0142 252.5238 -113432.8122 1411.4135 2.9743 0.0000 35079.8533 -52951.8882 307.3479 -88031.7415 -52766.3637 309.1899 -11965.5224 30.3618 457412.3536 38.4140 38.3917 SMD 3474600 -18.646 -9.28266 -29.3526 0 0 -1.06873 PRESSURE: 3474600 -10804.6 -142.99 -25.4289 -142.99 -11446.8 563.266 -29.5211 584.74 -12483.6 GPRESSURE: 3474600 1061.57 -103.22 99.3106 90.6391 914.8 294.925 -21.5568 561.178 -478.203 PRESSAVG: 3474600 807.394 -149.139 9.43389 -149.139 280.318 -29.758 6.44517 -5.65287 -1101.6 GPRESSAVG: 3474600 811.871 -145.561 7.76449 -144.311 293.301 -32.4961 4.72912 -5.45647 -1104.45 ENERGY: 3474600 6345.9378 12035.5203 5056.1903 268.5323 -113872.6179 1592.7872 1.1064 0.0000 35593.9983 -52978.5454 311.8525 -88572.5437 -52783.3063 309.6257 -11578.3245 499.3902 455476.3895 -4.6289 0.2392 SMD 3474700 -19.1992 -9.62178 -29.4961 0 -0 8.83425 PRESSURE: 3474700 -11411.7 -369.419 108.86 -369.419 -11856.3 173.514 103.157 188.815 -13063.4 GPRESSURE: 3474700 712.231 -76.2098 250.838 -151.682 279.073 166.618 13.2422 -56.0611 -1015.43 PRESSAVG: 3474700 846.085 -97.1543 -34.0926 -97.1543 398.947 168.59 -38.359 187.396 -1218.73 GPRESSAVG: 3474700 851.056 -101.266 -36.2445 -107.961 396.973 169.783 -32.1524 179.954 -1212.67 ENERGY: 3474700 6401.6159 12288.4278 5048.9199 272.6139 -113651.1736 1563.3037 0.8176 0.0000 35093.2426 -52982.2321 307.4652 -88075.4747 -52796.5566 309.5194 -12110.4660 -8.0435 456196.4945 8.7678 11.7871 SMD 3474800 -19.1867 -9.83453 -29.5683 0 -0 13.7807 PRESSURE: 3474800 -11756.2 -568.605 -179.419 -568.605 -12025.4 420.02 -183.944 434.026 -13531.8 GPRESSURE: 3474800 602.641 -296.125 -202.123 -95.7821 412.394 198.926 -265.229 236.375 -1040.57 PRESSAVG: 3474800 689.155 -92.6323 -27.9526 -92.6323 357.869 31.5233 -29.1839 44.3425 -1156.95 GPRESSAVG: 3474800 683.058 -87.9945 -21.0585 -75.2103 351.833 32.9556 -34.8476 42.6481 -1150.38 ENERGY: 3474800 6410.9465 12347.2433 5000.7796 249.5703 -113675.3494 1364.4057 1.3098 0.0000 35343.1900 -52957.9041 309.6550 -88301.0941 -52771.8332 309.7550 -12437.7792 -8.5124 456669.6683 -36.6412 -38.4980 SMD 3474900 -18.8894 -9.87805 -29.7379 0 -0 25.4912 PRESSURE: 3474900 -11187.7 -402.535 -47.3666 -402.535 -11911.3 220.723 -50.785 226.569 -13438.3 GPRESSURE: 3474900 1145.14 58.1656 137.722 -103.494 601.064 203.398 37.9071 259.625 -961.295 PRESSAVG: 3474900 753.146 -93.4975 43.1517 -93.4975 467.929 15.1836 43.9112 24.44 -1131 GPRESSAVG: 3474900 752.683 -95.1696 42.1315 -105.24 469.884 15.5983 39.8407 35.6511 -1143.02 ENERGY: 3474900 6435.2646 12315.2445 5006.0908 260.1574 -113765.5205 1668.4978 1.8857 0.0000 35178.7533 -52899.6263 308.2144 -88078.3796 -52710.2723 309.6979 -12179.1212 261.6361 456393.1360 30.0262 26.5171 SMD 3475000 -18.3456 -9.75408 -29.576 0 -0 14.1706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3475000 -11680.1 -60.0377 100.868 -60.0377 -11766.3 -114.714 92.0552 -105.216 -13650.6 GPRESSURE: 3475000 787.119 94.8407 195.575 11.4862 434.167 -124.725 147.775 77.513 -1421.84 PRESSAVG: 3475000 768.71 -43.9918 63.7999 -43.9918 418.304 64.3971 58.7052 75.1074 -1212.03 GPRESSAVG: 3475000 756.879 -54.4891 60.3738 -49.0164 412.046 61.0772 62.0726 68.3861 -1206.86 TIMING: 3475000 CPU: 80871.5, 0.0232383/step Wall: 80871.5, 0.0232383/step, 16.2991 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3475000 6397.0091 12394.2110 4999.8628 247.7600 -113328.9245 1279.3118 2.5933 0.0000 35260.4276 -52747.7490 308.9299 -88008.1766 -52562.1584 309.6762 -12365.6780 -66.8522 456802.4653 -8.3371 -12.6449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3475000 WRITING COORDINATES TO DCD FILE AT STEP 3475000 WRITING COORDINATES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART VELOCITIES SMD 3475100 -18.1759 -9.98496 -29.7439 0 -0 25.7732 PRESSURE: 3475100 -11525.4 138.175 423.766 138.175 -12091.4 -7.62399 421.405 -3.41977 -13695.6 GPRESSURE: 3475100 707.324 119.557 231.599 126.891 103.368 119.881 195.355 15.1607 -1530.2 PRESSAVG: 3475100 854.345 38.0007 96.2555 38.0007 400.356 54.5723 94.8596 59.1843 -1210.57 GPRESSAVG: 3475100 866.424 37.6522 97.1946 35.2252 406.25 49.6588 96.9966 59.1168 -1219.35 ENERGY: 3475100 6344.9808 12234.5960 5028.3887 267.7996 -113383.2109 1262.2135 1.5961 0.0000 35385.4868 -52858.1493 310.0256 -88243.6361 -52670.6891 309.7022 -12437.4682 -239.8359 456701.9386 14.7089 17.7753 SMD 3475200 -17.7352 -10.2014 -29.2982 0 0 -5.26903 PRESSURE: 3475200 -11546.7 -147.66 102.15 -147.66 -11598.1 202.436 93.7408 203.604 -13288 GPRESSURE: 3475200 682.013 -161.203 91.7707 -149.035 417.608 56.2366 -36.6034 182.784 -1290.08 PRESSAVG: 3475200 620.284 -44.6982 -5.49893 -44.6982 490.253 -14.4994 -10.3321 -9.03796 -1185.03 GPRESSAVG: 3475200 621.397 -37.1564 -7.41875 -30.048 487.795 -7.92885 -14.5778 -8.68369 -1179.27 ENERGY: 3475200 6401.1964 12334.1081 4982.3983 243.9198 -113521.8280 1369.2222 2.2433 0.0000 35444.9264 -52743.8133 310.5464 -88188.7398 -52555.7282 310.1807 -12144.2665 -63.4853 457925.0325 -24.8311 -23.3578 SMD 3475300 -17.9934 -9.69732 -29.1563 0 0 -15.1939 PRESSURE: 3475300 -11428.8 -356.444 -13.5444 -356.444 -11894.1 524.582 -18.3938 533.041 -13720 GPRESSURE: 3475300 854.877 -214.071 54.5576 -233.978 323.023 382.18 137.828 380.802 -1419.94 PRESSAVG: 3475300 733.974 -94.3799 -30.3331 -94.3799 405.368 142.057 -35.4791 146.678 -1114.19 GPRESSAVG: 3475300 728.909 -97.6501 -18.2478 -94.0812 411.027 138.189 -33.9851 152.917 -1111.42 ENERGY: 3475300 6440.6772 12247.1633 5002.8880 247.4503 -113643.2488 1498.7201 1.0750 0.0000 35412.1904 -52793.0844 310.2596 -88205.2749 -52600.2570 310.0111 -12347.6230 -80.6807 457374.1792 8.3840 9.5059 SMD 3475400 -18.2584 -9.55751 -29.3304 0 0 -3.16795 PRESSURE: 3475400 -11775.8 -307.97 178.233 -307.97 -11714 8.38429 179.606 13.3813 -13949.9 GPRESSURE: 3475400 613.615 -99.6651 -111.385 -26.3816 487.753 184.501 -55.0797 73.6478 -1588.4 PRESSAVG: 3475400 641.437 -75.071 66.091 -75.071 473.084 -61.4969 63.6543 -54.5105 -1196.95 GPRESSAVG: 3475400 642.894 -69.096 60.3065 -85.5986 470.973 -57.8547 62.5566 -58.6587 -1205.18 ENERGY: 3475400 6512.5879 12116.6617 4945.2133 249.7397 -113096.4414 1115.7682 0.4963 0.0000 35350.2932 -52805.6811 309.7173 -88155.9743 -52615.1252 310.1141 -12479.9070 -162.3451 457433.2994 -27.4763 -30.4379 SMD 3475500 -18.6857 -9.11751 -29.2404 0 0 -9.48986 PRESSURE: 3475500 -11121.4 -504.536 -318.392 -504.536 -11310.6 -264.293 -318.634 -256.213 -13400.5 GPRESSURE: 3475500 981.389 -292.792 -227.874 -197.342 550.728 -102.787 -104.819 -149.655 -1149.24 PRESSAVG: 3475500 625.067 -117.58 118.661 -117.58 429.714 48.557 118.303 55.3313 -1156.2 GPRESSAVG: 3475500 633.826 -114.989 119.116 -115.167 423.872 51.4952 119.322 52.5871 -1154.15 ENERGY: 3475500 6419.1309 12408.7297 5033.5417 235.3452 -113414.1927 1277.6549 0.8068 0.0000 35223.7583 -52815.2252 308.6087 -88038.9835 -52628.6696 309.2012 -11944.1616 127.6251 456817.8260 -33.8060 -32.1521 SMD 3475600 -18.6414 -8.91893 -28.816 0 0 -39.0451 PRESSURE: 3475600 -11814.9 -493.43 -233.988 -493.43 -11517.2 102.846 -232.454 103.018 -13858.6 GPRESSURE: 3475600 593.879 -192.365 -61.9697 -210.011 491.242 240.815 75.6025 169.649 -1778.28 PRESSAVG: 3475600 720.591 -204.728 69.4139 -204.728 466.688 -24.802 66.3341 -19.0415 -1179.76 GPRESSAVG: 3475600 713.444 -206.374 58.5261 -191.534 471.066 -27.5469 72.6529 -18.9859 -1179.58 ENERGY: 3475600 6401.9710 12242.0221 4991.4986 253.6842 -113192.4295 945.7867 1.1550 0.0000 35457.9664 -52898.3454 310.6606 -88356.3118 -52704.6308 309.5764 -12396.9096 -231.0542 457437.3857 2.5072 1.6436 SMD 3475700 -18.4293 -9.00926 -29.5415 0 -0 11.2903 PRESSURE: 3475700 -11513 153.598 84.2015 153.598 -11037 75.6849 83.9533 74.9173 -13332 GPRESSURE: 3475700 691.774 50.7421 -38.7798 -26.6877 780.549 169.974 137.181 147.61 -1001.98 PRESSAVG: 3475700 672.214 -169.908 105.598 -169.908 478.238 -32.0804 105.742 -32.3629 -1148.23 GPRESSAVG: 3475700 667.155 -183.544 111.486 -178.972 469.463 -31.0486 104.741 -24.4736 -1140.36 ENERGY: 3475700 6390.9483 12356.9950 5038.9205 244.3007 -113179.4362 1106.5700 1.8013 0.0000 35230.3730 -52809.5275 308.6666 -88039.9005 -52623.0159 309.9480 -11960.6696 156.7824 456724.9376 0.7391 -1.2461 SMD 3475800 -17.8855 -9.00428 -29.2663 0 0 -7.90161 PRESSURE: 3475800 -12155.2 108.539 -5.01533 108.539 -11654.4 -290.758 -7.26105 -296.228 -12979.2 GPRESSURE: 3475800 166.585 -108.573 31.0653 45.0126 444.421 -312.775 7.52523 -243.398 -1218.76 PRESSAVG: 3475800 688.887 -125.03 81.8714 -125.03 386.507 -13.1402 78.1949 -14.0914 -1025.68 GPRESSAVG: 3475800 694.985 -119.187 90.2452 -123.363 392.074 -17.6259 73.5157 -16.7666 -1035.4 ENERGY: 3475800 6429.7194 12329.3272 5058.3178 256.6611 -113265.8795 1245.1275 2.3921 0.0000 35177.7693 -52766.5651 308.2057 -87944.3344 -52582.7960 309.8427 -12262.9468 -202.5835 456070.8286 16.5723 17.2191 SMD 3475900 -17.863 -9.17356 -29.3564 0 0 -1.70669 PRESSURE: 3475900 -11667.1 8.30406 231.117 8.30406 -11681 -58.6311 227.054 -58.6024 -13606.3 GPRESSURE: 3475900 663.356 -72.8058 326.808 110.661 506.603 106.238 179.579 51.8735 -1423.85 PRESSAVG: 3475900 685.42 -121.387 237.473 -121.387 381.443 21.5927 233.184 17.4781 -1016.06 GPRESSAVG: 3475900 691.462 -130.754 227.449 -117.794 386.691 25.7521 238.933 17.1266 -1014.49 ENERGY: 3475900 6317.9715 12300.8215 4997.1237 240.5763 -113282.2124 1137.8554 2.5167 0.0000 35530.2558 -52755.0915 311.2940 -88285.3473 -52563.0517 309.4193 -12318.1392 -84.6296 455797.0012 16.9345 21.2196 SMD 3476000 -17.7063 -9.07682 -29.1755 0 0 -14.347 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3476000 -11530.9 69.0321 -98.9481 69.0321 -11897.6 -49.659 -92.7129 -43.254 -13615.8 GPRESSURE: 3476000 821.481 109.767 25.7898 151.328 290.477 -18.9436 -84.7272 43.6404 -1238.63 PRESSAVG: 3476000 729.516 0.012128 7.63039 0.012128 339.863 6.1216 9.48628 8.67772 -1141.24 GPRESSAVG: 3476000 732.806 19.1055 2.41107 -12.8502 341.482 11.2871 8.63764 2.87625 -1139.97 TIMING: 3476000 CPU: 80894.8, 0.0233296/step Wall: 80894.8, 0.0233296/step, 16.3566 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3476000 6366.8351 12261.1558 5010.3571 233.6908 -113254.2731 1208.8571 3.0298 0.0000 35434.8001 -52735.5473 310.4577 -88170.3475 -52546.7190 310.5637 -12348.0939 -42.2228 455980.6690 -23.9538 -21.8927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3476000 WRITING COORDINATES TO DCD FILE AT STEP 3476000 WRITING COORDINATES TO RESTART FILE AT STEP 3476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3476000 FINISHED WRITING RESTART VELOCITIES SMD 3476100 -17.638 -9.4269 -29.469 0 -0 5.97737 PRESSURE: 3476100 -11330.6 209.116 227.129 209.116 -11894.2 -300.185 222.746 -296.16 -13337.8 GPRESSURE: 3476100 722.681 75.116 103.127 100.571 513.994 -101.085 148.479 -63.2337 -1004.89 PRESSAVG: 3476100 730.179 60.5498 47.8649 60.5498 356.125 91.6242 43.9155 97.2134 -1090.96 GPRESSAVG: 3476100 718.958 50.6923 69.4874 65.1312 351.033 76.3184 41.0523 100.052 -1083.76 ENERGY: 3476100 6394.4796 12438.6623 4975.3490 245.4922 -113510.2246 1387.9608 2.0118 0.0000 35369.6105 -52696.6583 309.8865 -88066.2688 -52511.4746 310.5505 -12187.5120 77.2605 455748.4064 -1.5530 -4.5903 SMD 3476200 -18.1676 -9.71962 -29.9044 0 -0 36.1599 PRESSURE: 3476200 -10630.1 -159.734 234.347 -159.734 -11621.2 42.0076 228.046 42.7794 -13050.4 GPRESSURE: 3476200 1471.29 -216.535 264.934 -202.292 734.094 157.285 119.498 108.258 -952.785 PRESSAVG: 3476200 817.608 1.0018 91.9096 1.0018 271.342 43.1907 90.621 44.2117 -1078.64 GPRESSAVG: 3476200 820.908 -0.903136 83.0834 -4.74346 274.673 59.3178 91.4983 38.4012 -1085.09 ENERGY: 3476200 6309.7781 12379.0820 5021.3458 263.4438 -113429.0656 1330.9620 2.3689 0.0000 35435.3988 -52686.6861 310.4629 -88122.0849 -52495.8662 310.6082 -11767.2286 417.5323 455181.7235 3.4355 3.4958 LDB: ============= START OF LOAD BALANCING ============== 80943.9 LDB: ============== END OF LOAD BALANCING =============== 80943.9 SMD 3476300 -17.9952 -9.99639 -29.5437 0 -0 11.0272 PRESSURE: 3476300 -10863.8 -281.731 153.752 -281.731 -12074.2 -41.7587 150.852 -36.2169 -12392.1 GPRESSURE: 3476300 1001.2 -27.8545 256.652 -150.085 525.263 -25.7415 192.394 52.1354 -465.885 PRESSAVG: 3476300 827.172 -124.892 130.612 -124.892 219.451 99.9331 125.782 101.703 -1036.07 GPRESSAVG: 3476300 837.464 -107.771 130.706 -121.653 209.12 92.8897 121.767 107.948 -1033.41 ENERGY: 3476300 6319.7739 12376.5685 4989.6545 245.4381 -113256.7522 1209.3430 3.4807 0.0000 35461.4760 -52651.0176 310.6914 -88112.4936 -52462.9752 310.4851 -11776.7032 353.5253 455478.2753 3.5193 4.3904 LDB: ============= START OF LOAD BALANCING ============== 80946.3 LDB: TIME 80946.3 LOAD: AVG 1.55065 MAX 1.61535 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26903 LDB: TIME 80946.3 LOAD: AVG 1.55065 MAX 1.61535 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26903 LDB: ============== END OF LOAD BALANCING =============== 80946.3 SMD 3476400 -18.0697 -9.70921 -29.3616 0 0 -1.69491 PRESSURE: 3476400 -10713.9 -9.39945 -181.01 -9.39945 -11641.6 -481.236 -186.936 -481.852 -12714.6 GPRESSURE: 3476400 1334.39 -110.113 222.093 79.857 805.166 -361.73 104.322 -391.574 -408.193 PRESSAVG: 3476400 764.65 -32.4299 28.9851 -32.4299 280.749 56.2506 23.8522 58.5432 -1083.26 GPRESSAVG: 3476400 755.462 -50.4167 29.5375 -21.8406 287.775 57.0562 18.034 59.6796 -1087.04 ENERGY: 3476400 6368.2454 12281.1576 5006.3815 254.8373 -113587.8813 1625.3998 4.3955 0.0000 35370.8346 -52676.6297 309.8973 -88047.4643 -52486.2398 309.4995 -11690.0376 577.1214 456142.2791 -12.6206 -14.6021 SMD 3476500 -18.0465 -9.24339 -29.0377 0 0 -24.2694 PRESSURE: 3476500 -11358.8 139.267 198.839 139.267 -12033.2 -66.0019 201.347 -65.1075 -12815.1 GPRESSURE: 3476500 691.321 12.9963 426.021 100.394 53.4302 -46.4924 169.109 -194.596 -796.529 PRESSAVG: 3476500 835.879 -69.7661 0.517158 -69.7661 346.563 -9.11904 -1.26733 -12.2826 -1111.48 GPRESSAVG: 3476500 835.933 -66.2284 2.36848 -74.3865 347.483 -12.6745 12.6763 -15.5577 -1115.01 ENERGY: 3476500 6429.4345 12213.3450 5032.3435 247.5875 -113306.3951 1207.5558 4.3665 0.0000 35469.2595 -52702.5028 310.7596 -88171.7623 -52521.7124 310.1307 -12069.0251 -17.2593 457647.2755 23.6548 22.8006 SMD 3476600 -18.0023 -9.07788 -28.9853 0 0 -27.9761 PRESSURE: 3476600 -10774.2 -197.38 381.493 -197.38 -11761.1 163.305 407.566 153.521 -13463 GPRESSURE: 3476600 824.988 -128.318 381.786 -104.527 323.734 115.705 255.483 113.221 -1217.97 PRESSAVG: 3476600 929.9 -94.6038 124.072 -94.6038 339.956 60.0878 138.209 54.876 -1250.8 GPRESSAVG: 3476600 933.606 -99.2708 109.961 -87.3791 340.165 57.7851 132.446 52.6677 -1250.98 ENERGY: 3476600 6380.3142 12366.7328 5023.5832 256.2544 -113528.9230 1319.9803 4.5469 0.0000 35471.8900 -52705.6212 310.7826 -88177.5112 -52514.7886 310.7707 -11999.4022 -23.0809 456621.4098 6.3511 7.5972 SMD 3476700 -18.2665 -9.26717 -29.0183 0 0 -25.7526 PRESSURE: 3476700 -11066 -157.9 208.772 -157.9 -12237.2 -124.044 214.371 -142.593 -12856.6 GPRESSURE: 3476700 848.204 -36.1095 25.2322 12.1567 314.297 -39.5422 211.274 -122.875 -537.863 PRESSAVG: 3476700 861.912 -22.7945 60.795 -22.7945 293.205 17.9124 79.2214 2.87145 -1208.63 GPRESSAVG: 3476700 852.036 -18.6378 67.1166 -40.9306 297.188 27.2785 74.5638 10.6065 -1198.92 ENERGY: 3476700 6495.2865 12336.4511 5076.4158 244.7820 -113429.3918 1308.9227 3.2215 0.0000 35222.9168 -52741.3954 308.6013 -87964.3122 -52562.8467 310.5813 -12053.2531 208.2129 456959.0187 -17.8362 -16.5639 SMD 3476800 -18.0518 -9.70462 -29.4407 0 -0 3.52249 PRESSURE: 3476800 -11495.8 -67.1081 -156.387 -67.1081 -12675.9 100.164 -147.415 87.7583 -12869.1 GPRESSURE: 3476800 699.066 121.006 -101.41 23.8245 -21.4312 181.755 -81.3069 155.675 -956.975 PRESSAVG: 3476800 890.837 -123.161 67.8399 -123.161 240.528 94.0399 79.2991 74.954 -1099.54 GPRESSAVG: 3476800 894.701 -114.519 75.7603 -109.397 236.969 93.4249 76.2151 68.2791 -1100.22 ENERGY: 3476800 6480.2777 12191.8547 5019.9137 245.9178 -113385.4901 1167.4361 3.3249 0.0000 35468.0885 -52808.6766 310.7493 -88276.7651 -52625.5663 310.5783 -12346.9027 -93.1133 456639.9366 10.6080 10.4823 SMD 3476900 -18.3028 -9.38273 -29.2715 0 0 -8.3058 PRESSURE: 3476900 -12096.2 -458.116 -225.24 -458.116 -11887.2 -190.569 -214.86 -183.085 -13098.2 GPRESSURE: 3476900 262.364 -77.6504 -27.4702 -234.15 674.71 -145.455 -124.648 -133.616 -1067.56 PRESSAVG: 3476900 797.784 -47.3482 -6.56655 -47.3482 349.024 62.3827 -0.982383 62.1518 -1058.03 GPRESSAVG: 3476900 806.408 -55.6625 -1.08279 -48.8781 349.008 56.9785 8.31192 71.4019 -1067.98 ENERGY: 3476900 6447.1624 12315.2717 5007.5694 248.6644 -113575.4020 1368.9316 1.5858 0.0000 35374.5206 -52811.6960 309.9295 -88186.2167 -52630.4534 310.4742 -12360.5239 -43.4968 456762.7269 29.5922 29.1468 SMD 3477000 -18.8267 -9.00687 -29.1952 0 0 -13.6746 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3477000 -11402.3 -351.576 -344.282 -351.576 -12008.1 38.1633 -334.525 47.3154 -13569.4 GPRESSURE: 3477000 685.929 70.8854 -120.386 -92.8644 518.098 -83.9025 -102.168 164.867 -1304.39 PRESSAVG: 3477000 781.784 -127.147 -40.3195 -127.147 328.087 -14.9836 -25.4277 -11.1874 -1066.87 GPRESSAVG: 3477000 772.703 -121.133 -42.7531 -129.171 331.28 -5.28213 -24.6782 -12.1721 -1061.51 TIMING: 3477000 CPU: 80918.1, 0.023276/step Wall: 80918.1, 0.023276/step, 16.3126 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3477000 6413.0162 12228.3011 5013.9702 242.6774 -113559.1570 1400.4869 1.0440 0.0000 35562.8365 -52696.8246 311.5795 -88259.6611 -52508.7659 310.9206 -12326.5948 -33.4534 456637.4775 14.3324 14.1589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3477000 WRITING COORDINATES TO DCD FILE AT STEP 3477000 WRITING COORDINATES TO RESTART FILE AT STEP 3477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3477000 FINISHED WRITING RESTART VELOCITIES SMD 3477100 -18.804 -9.09171 -29.0923 0 0 -20.891 PRESSURE: 3477100 -10656.4 -191.309 -105.107 -191.309 -11723.3 125.543 -98.435 128.34 -13092.1 GPRESSURE: 3477100 1107.12 59.0669 -19.2628 -46.8822 427.973 58.7286 4.26545 115.819 -979.026 PRESSAVG: 3477100 861.329 -21.7425 104.61 -21.7425 238.639 132.433 113.308 136.927 -1098.57 GPRESSAVG: 3477100 854.821 -28.2557 100.874 -31.558 231.131 127.104 107.771 136.24 -1094.64 ENERGY: 3477100 6433.2936 12372.0387 5052.0714 245.2539 -113320.2655 1277.8257 1.8603 0.0000 35154.0469 -52783.8750 307.9979 -87937.9219 -52601.6646 310.5164 -11823.9287 185.3554 454902.4571 0.4677 -2.8966 SMD 3477200 -18.6141 -9.52215 -29.3539 0 0 -2.78779 PRESSURE: 3477200 -11119 -362.527 27.4334 -362.527 -12213.4 308.413 37.833 310.094 -13491.9 GPRESSURE: 3477200 665.275 -75.6428 120.866 -229.829 135.889 291.766 137.352 226.376 -1406.06 PRESSAVG: 3477200 870.36 -18.0859 44.7857 -18.0859 254.585 118.619 54.5307 120.729 -1152.25 GPRESSAVG: 3477200 874.25 -25.1647 37.1178 -4.5546 254.032 111.123 65.2629 124.762 -1157.27 ENERGY: 3477200 6392.7384 12251.1925 4970.5286 252.9427 -113524.8322 1323.5525 1.3585 0.0000 35387.3420 -52945.1769 310.0419 -88332.5189 -52750.3679 310.2683 -12274.7777 -201.6311 455013.5408 -9.1008 -9.6630 SMD 3477300 -18.8492 -9.33504 -29.3112 0 0 -5.81966 PRESSURE: 3477300 -11395.9 -176.18 262.74 -176.18 -11607.6 86.5982 265.398 90.842 -13113.8 GPRESSURE: 3477300 386.887 -38.5827 255.086 -153.423 477.724 105.218 6.48305 14.0953 -1201.84 PRESSAVG: 3477300 743.837 -88.7404 201.082 -88.7404 285.581 128.638 205.093 132.491 -1006.41 GPRESSAVG: 3477300 742.022 -75.173 202.358 -91.5073 297.147 125.538 201.71 128.248 -1006.35 ENERGY: 3477300 6388.9975 12212.8037 4981.0167 264.3789 -113164.1355 1157.2130 2.2590 0.0000 35339.1561 -52818.3106 309.6197 -88157.4667 -52627.5888 310.6172 -12039.0961 -112.4090 456306.4664 7.6707 10.9413 SMD 3477400 -18.4722 -9.01632 -28.9264 0 0 -32.6259 PRESSURE: 3477400 -11191.7 -282.605 370.382 -282.605 -12095.9 325.845 379.544 332.698 -13436.1 GPRESSURE: 3477400 1032.96 -69.5178 373.218 -103.116 168.18 222.369 290.213 346.086 -1234.7 PRESSAVG: 3477400 833.177 -37.4016 134.947 -37.4016 349.119 122.677 144.486 127.548 -1090.45 GPRESSAVG: 3477400 843.942 -44.3049 134.893 -37.3873 334.674 134.373 144.269 113.949 -1086.26 ENERGY: 3477400 6468.9439 12238.5017 4987.3828 248.0622 -113471.0411 1368.4038 2.5808 0.0000 35369.1933 -52787.9726 309.8829 -88157.1659 -52603.2538 309.5405 -12241.2043 -11.1862 456022.5498 30.6156 30.7862 SMD 3477500 -18.488 -8.91228 -28.8212 0 0 -40.0094 PRESSURE: 3477500 -11529.3 44.7017 131.476 44.7017 -12423.4 357.157 138.343 354.574 -13563.7 GPRESSURE: 3477500 743.658 92.8981 246.278 -4.72282 -186.454 93.87 -79.52 506.417 -1512.73 PRESSAVG: 3477500 796.975 -103.465 162.496 -103.465 367.612 43.4913 171.855 47.7301 -1114.4 GPRESSAVG: 3477500 792.631 -106.628 170.21 -103.808 384.06 35.368 159.063 64.1419 -1126.88 ENERGY: 3477500 6480.6998 12266.9844 5022.0401 244.4231 -113017.1447 1034.0857 2.0865 0.0000 35124.7593 -52842.0659 307.7413 -87966.8251 -52656.5288 309.4532 -12505.4771 -318.5089 456194.5502 16.7280 16.6042 SMD 3477600 -18.652 -9.19843 -28.862 0 0 -37.2429 PRESSURE: 3477600 -10976.1 -136.296 341.418 -136.296 -11622.4 467.915 330.682 472.269 -12626.7 GPRESSURE: 3477600 956.567 -139.228 179.602 -208.281 605.187 231.556 168.673 544.884 -306.784 PRESSAVG: 3477600 812.488 -80.3298 175.693 -80.3298 327.641 145.311 170.686 143.99 -1095.87 GPRESSAVG: 3477600 808.57 -70.9891 165.054 -88.0644 324.746 147.271 184.708 134.409 -1087.7 ENERGY: 3477600 6249.9957 12289.8250 4987.7789 240.0673 -113122.3979 998.7069 1.3174 0.0000 35418.2982 -52936.4084 310.3131 -88354.7066 -52743.9138 309.8535 -11741.7132 418.3235 454749.8746 14.7526 15.2058 SMD 3477700 -18.2268 -9.38922 -29.3308 0 0 -4.7414 PRESSURE: 3477700 -11117.2 -121.459 247.261 -121.459 -11964.5 234.799 248.052 237.804 -13619 GPRESSURE: 3477700 891.765 -170.192 204.553 -191.446 388.798 -74.3064 244.429 261.243 -1511.28 PRESSAVG: 3477700 758.216 -81.7281 186.022 -81.7281 336.851 125.434 180.48 132.715 -1163.3 GPRESSAVG: 3477700 765.03 -95.5672 192.478 -66.0893 323.862 122.618 172.109 137.193 -1160.59 ENERGY: 3477700 6493.9669 12188.7016 4941.2754 251.6348 -113265.5792 1134.9746 1.2972 0.0000 35265.1640 -52988.5647 308.9714 -88253.7287 -52802.3497 309.0849 -12233.5443 -76.9054 454827.6681 -22.7427 -23.8989 SMD 3477800 -18.7478 -9.58687 -28.8949 0 0 -35.0967 PRESSURE: 3477800 -11453.9 114.676 28.4244 114.676 -12106.3 264.076 48.3558 272.084 -13974.9 GPRESSURE: 3477800 86.7877 93.3546 8.1349 162.206 -92.8506 57.2028 -63.6582 186.698 -2058.99 PRESSAVG: 3477800 777.658 -92.8253 187.059 -92.8253 404.568 154.481 197.984 158.177 -1204.04 GPRESSAVG: 3477800 771.24 -86.7785 190.568 -102.901 414.317 162.317 194.38 155.414 -1210.45 ENERGY: 3477800 6353.2338 12218.5508 5049.7574 240.3624 -112836.6186 769.2792 2.1555 0.0000 35232.9621 -52970.3173 308.6893 -88203.2794 -52777.2765 308.7898 -12511.7189 -688.3520 456434.8058 -7.2709 -8.2965 SMD 3477900 -19.072 -9.34979 -29.0687 0 0 -23.0886 PRESSURE: 3477900 -10880.4 -78.043 -131.283 -78.043 -12084 418.194 -128.919 422.878 -13541.4 GPRESSURE: 3477900 1027.48 -38.4322 137.813 -134.635 79.4378 177.299 27.7206 345.711 -1359.72 PRESSAVG: 3477900 791.124 -103.652 -26.659 -103.652 425.298 126.554 -17.6388 129.6 -1171.36 GPRESSAVG: 3477900 803.657 -97.6231 -21.0648 -93.1834 425.397 119.042 -18.7813 130.922 -1160.22 ENERGY: 3477900 6424.5045 12153.5931 5011.9073 256.8507 -113333.4318 1164.7807 2.0798 0.0000 35333.4940 -52986.2217 309.5701 -88319.7157 -52800.5934 309.9192 -12168.5913 -84.2702 454608.7386 15.0220 22.9453 SMD 3478000 -19.0826 -9.27507 -29.1193 0 0 -19.6425 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3478000 -11732.4 -44.1615 -292.469 -44.1615 -11809.3 381.374 -279.471 378.935 -12801.8 GPRESSURE: 3478000 528.769 35.0998 -82.9807 2.117 504.519 246.917 2.12067 207.32 -776.337 PRESSAVG: 3478000 826.301 24.6578 -41.7142 24.6578 370.147 246.684 -37.8209 249.989 -1204.38 GPRESSAVG: 3478000 826.913 17.8679 -41.3901 22.0601 365.765 255.401 -20.8987 244.005 -1211.99 TIMING: 3478000 CPU: 80941.5, 0.0233953/step Wall: 80941.5, 0.0233953/step, 16.3897 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3478000 6490.9609 12328.6252 4956.9285 263.2945 -112840.5050 836.2851 2.5355 0.0000 34994.7193 -52967.1560 306.6020 -87961.8753 -52789.2707 309.0670 -12114.5021 85.6505 456201.1269 -2.6435 -6.4383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3478000 WRITING COORDINATES TO DCD FILE AT STEP 3478000 WRITING COORDINATES TO RESTART FILE AT STEP 3478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3478000 FINISHED WRITING RESTART VELOCITIES SMD 3478100 -18.7319 -9.49317 -29.0541 0 0 -24.2417 PRESSURE: 3478100 -11530.9 -100.072 -243.035 -100.072 -11770.3 432.733 -219.85 437.758 -13492.3 GPRESSURE: 3478100 978.456 -22.7689 -66.2303 11.5528 460.727 189.857 58.7278 262.658 -1223.42 PRESSAVG: 3478100 778.316 -4.94862 14.8658 -4.94862 321.845 255.965 33.9841 259.147 -1117.38 GPRESSAVG: 3478100 775.657 3.74668 18.0705 -3.47623 328.736 249.278 24.9052 260.649 -1121.68 ENERGY: 3478100 6500.4800 12216.0156 5054.7818 252.4560 -113554.4084 1416.2817 5.1622 0.0000 35237.8853 -52871.3457 308.7324 -88109.2311 -52689.9237 308.8329 -12264.4971 71.9204 455441.9182 -5.7391 -5.7621 SMD 3478200 -19.0491 -9.53878 -29.3357 0 0 -4.74637 PRESSURE: 3478200 -11508 -322.511 -280.068 -322.511 -11883.5 230.904 -257.512 222.205 -13537.3 GPRESSURE: 3478200 996.088 -259.946 -86.087 -80.7808 236.54 73.8044 35.9543 224.899 -1230.72 PRESSAVG: 3478200 809.443 -58.9144 -24.0726 -58.9144 435.222 177.214 -5.85147 173.39 -1284.04 GPRESSAVG: 3478200 815.988 -70.9049 -32.9801 -61.3708 427.037 181.589 -1.02115 181.764 -1279.15 ENERGY: 3478200 6393.6824 12301.8791 5007.7206 244.6524 -113352.0454 1203.1651 3.0029 0.0000 35365.8089 -52832.1339 309.8532 -88197.9428 -52646.5966 310.0982 -12309.6106 0.6357 455538.3044 -13.1265 -12.0421 SMD 3478300 -18.8609 -9.52375 -29.2444 0 0 -11.1553 PRESSURE: 3478300 -11720.4 218.826 -476.884 218.826 -11473.8 153.764 -447.086 136.91 -12950.8 GPRESSURE: 3478300 864.673 131.795 -226.921 142.617 848.636 -253.635 -79.3989 75.0332 -878.591 PRESSAVG: 3478300 804.191 -23.3176 -29.7701 -23.3176 429.209 130.124 -5.44629 116.96 -1173.39 GPRESSAVG: 3478300 791.681 -15.6183 -26.8916 -20.8648 424.8 130.591 -15.9919 113.503 -1168.33 ENERGY: 3478300 6511.6033 12316.9538 4976.0826 245.9897 -113467.5641 1370.5687 3.4368 0.0000 35233.5960 -52809.3332 308.6949 -88042.9293 -52624.1807 310.2348 -12048.3586 278.2395 454519.9052 20.0018 16.0487 SMD 3478400 -18.5096 -9.08147 -29.4599 0 -0 3.74757 PRESSURE: 3478400 -11497.1 195.951 -282.507 195.951 -11086.5 -102.49 -256.666 -119.042 -13094.1 GPRESSURE: 3478400 1027.22 -31.3249 -259.258 76.1222 747.826 -128.304 -128.623 -237.722 -1037.63 PRESSAVG: 3478400 617.346 71.3685 -72.6233 71.3685 509.165 171.407 -41.7746 157.919 -1166.11 GPRESSAVG: 3478400 621.512 78.4392 -72.7387 68.605 514.411 167.811 -32.0308 165.106 -1179.85 ENERGY: 3478400 6470.2541 12322.5937 5056.0878 236.8931 -113555.2057 1403.1712 3.0941 0.0000 35356.0291 -52707.0825 309.7675 -88063.1116 -52529.1941 310.0956 -11892.5410 245.8044 455070.5535 -13.2001 -14.6432 SMD 3478500 -18.3082 -9.54524 -29.3043 0 0 -7.13516 PRESSURE: 3478500 -11286.8 241.748 -254.101 241.748 -11302.2 64.1898 -221.325 49.4747 -13315.2 GPRESSURE: 3478500 957.846 95.2209 -134.586 138.019 392.223 -14.8841 -116.204 -43.0322 -1237.25 PRESSAVG: 3478500 758.214 84.4802 -153.232 84.4802 474.23 4.77434 -125.34 -10.507 -1194.31 GPRESSAVG: 3478500 754.734 80.9489 -158.677 85.2531 467.834 11.7531 -119.372 -16.5195 -1178.32 ENERGY: 3478500 6567.9914 12235.8480 5018.6156 255.0061 -113166.1653 1135.8371 3.5275 0.0000 35215.0365 -52734.3031 308.5322 -87949.3396 -52552.2242 310.4309 -11968.0333 37.6070 456156.6733 12.7101 14.7487 SMD 3478600 -18.2683 -9.45346 -29.2048 0 0 -14.1168 PRESSURE: 3478600 -11730.6 -197.839 -123.161 -197.839 -12012.9 54.2668 -98.9722 35.3455 -13921.5 GPRESSURE: 3478600 603.414 -95.8273 3.82869 -54.3641 259.467 70.7576 -23.7533 -24.391 -1512.83 PRESSAVG: 3478600 701.767 -59.2594 -71.355 -59.2594 354.921 188.395 -42.6596 169.442 -1112.53 GPRESSAVG: 3478600 705.563 -55.6291 -69.8441 -46.3338 371.717 185.52 -57.1019 179.632 -1113.21 ENERGY: 3478600 6516.3739 12316.3768 5035.6556 260.6041 -113498.1770 1198.4806 2.7833 0.0000 35459.7184 -52708.1842 310.6760 -88167.9026 -52521.5574 310.2412 -12555.0228 -216.6496 454707.1500 -18.6146 -11.9760 SMD 3478700 -18.4757 -9.42209 -28.8529 0 0 -38.6386 PRESSURE: 3478700 -11673.7 262.448 -209.296 262.448 -11521.1 -37.7948 -183.19 -50.6721 -13557.6 GPRESSURE: 3478700 770.878 290.641 -111.028 294.12 212.525 24.5471 -16.1156 -266.701 -1607.79 PRESSAVG: 3478700 714.673 8.14564 7.45205 8.14564 408.007 61.437 29.4967 48.5842 -1159.56 GPRESSAVG: 3478700 712.515 12.6265 4.23991 -13.0028 404.506 61.4157 31.2358 36.623 -1170.86 ENERGY: 3478700 6425.2674 12313.0456 5030.4800 248.7080 -112837.4012 759.2083 3.2052 0.0000 35395.1339 -52662.3528 310.1101 -88057.4867 -52474.9784 311.0862 -12250.8003 -208.1279 455729.8142 -12.2936 -17.9466 SMD 3478800 -18.67 -9.55854 -29.6634 0 -0 17.6093 PRESSURE: 3478800 -10794.2 -30.4379 344.969 -30.4379 -10971.3 -59.0249 374.612 -72.7242 -12848.2 GPRESSURE: 3478800 1093.47 6.54031 283.076 -16.9369 1001.59 91.1931 255.016 24.1629 -712.226 PRESSAVG: 3478800 729.088 145.453 -11.5066 145.453 549.804 41.6926 19.9203 27.0237 -1164.53 GPRESSAVG: 3478800 726.369 134.384 -2.91255 149.414 546.364 44.7037 16.2421 19.7306 -1153.08 ENERGY: 3478800 6487.1751 12370.9275 4969.7040 240.0524 -113236.3842 1077.0416 4.7249 0.0000 35439.7067 -52647.0519 310.5007 -88086.7586 -52463.9368 310.7630 -11537.8885 460.9467 454312.4287 38.1205 39.8846 SMD 3478900 -18.2524 -9.2541 -29.6518 0 -0 16.7339 PRESSURE: 3478900 -11736.4 -167.87 -197.326 -167.87 -12114.3 -73.8081 -169.858 -91.341 -14291.9 GPRESSURE: 3478900 483.737 -106.796 -232.481 -144.066 100.006 -46.8144 -18.0386 -180.931 -2030.95 PRESSAVG: 3478900 796.4 -6.53813 78.0325 -6.53813 433.485 59.1006 104.094 41.1417 -1252.03 GPRESSAVG: 3478900 804.468 -7.36935 77.3802 -8.95301 431.546 63.9984 103.239 50.0259 -1251.2 ENERGY: 3478900 6550.5954 12313.2398 5009.2612 249.9834 -113299.8990 1001.0949 3.5922 0.0000 35416.6141 -52755.5180 310.2983 -88172.1321 -52566.4371 310.7318 -12714.1859 -482.4009 454579.9919 -7.3816 -5.0626 SMD 3479000 -18.4735 -8.84219 -28.9192 0 0 -34.2365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3479000 -11388.9 -6.89966 174.506 -6.89966 -11611.1 -5.21929 194.223 -23.3265 -13473.9 GPRESSURE: 3479000 931.997 84.177 50.8184 -117.422 750.691 -39.5135 -25.3538 -34.9556 -1193.62 PRESSAVG: 3479000 751.235 -1.44811 37.5274 -1.44811 436.421 75.3329 62.205 56.7621 -1258.49 GPRESSAVG: 3479000 754.612 9.28919 32.9974 4.78624 436.603 70.1484 71.0115 49.4334 -1265.84 TIMING: 3479000 CPU: 80964.9, 0.0234353/step Wall: 80964.9, 0.0234353/step, 16.4112 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3479000 6459.1488 12234.7068 5013.3523 262.6372 -113172.1907 959.3321 3.3925 0.0000 35395.4486 -52844.1724 310.1129 -88239.6210 -52651.1710 310.8832 -12157.9760 163.0241 454548.3020 -23.6105 -24.8747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3479000 WRITING COORDINATES TO DCD FILE AT STEP 3479000 WRITING COORDINATES TO RESTART FILE AT STEP 3479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3479000 FINISHED WRITING RESTART VELOCITIES SMD 3479100 -19.0152 -8.69421 -29.3484 0 0 -4.48955 PRESSURE: 3479100 -11863.1 -204.867 34.1531 -204.867 -12316.3 129.546 55.0432 106.584 -13447.4 GPRESSURE: 3479100 413.54 -273.235 -69.1943 -108.547 76.7669 203.217 -39.8225 142.079 -1322.88 PRESSAVG: 3479100 718.379 133.045 82.5389 133.045 487.275 42.726 103.801 21.832 -1214.69 GPRESSAVG: 3479100 717.546 124.967 94.4796 130.974 484.151 33.7898 92.0473 29.1472 -1219.23 ENERGY: 3479100 6451.0219 12363.8533 5035.9946 252.5746 -113145.1145 963.1060 3.5227 0.0000 35264.2322 -52810.8091 308.9633 -88075.0413 -52627.0400 310.1493 -12542.2435 -277.5237 454460.6491 -3.0120 -5.8454 SMD 3479200 -18.9976 -9.00169 -29.9056 0 -0 34.1556 PRESSURE: 3479200 -11228.1 161.832 87.1415 161.832 -11910.6 308.589 95.4913 289.241 -13032.9 GPRESSURE: 3479200 1147.55 91.1111 81.6889 -43.7531 566.395 193.506 -105.723 89.1272 -880.026 PRESSAVG: 3479200 742.362 135.506 80.4187 135.506 393.618 37.1863 96.7095 18.7846 -1282.48 GPRESSAVG: 3479200 735.368 135.151 76.4365 130.046 393.444 39.952 105.658 17.0064 -1279.02 ENERGY: 3479200 6432.8376 12289.1634 5033.6969 238.9931 -113275.0129 963.7392 2.8540 0.0000 35560.8040 -52752.9247 311.5616 -88313.7287 -52561.5451 310.3502 -12057.2158 277.9726 455231.8611 -48.8336 -50.0682 SMD 3479300 -18.8325 -8.84022 -29.7474 0 -0 23.0961 PRESSURE: 3479300 -10907.3 65.9912 127.166 65.9912 -12092.7 -144.966 136.676 -158.706 -13074.2 GPRESSURE: 3479300 893.623 -19.6762 106.047 14.8942 53.5821 -192.435 -107.871 -79.8835 -1377 PRESSAVG: 3479300 815.304 101.978 89.2731 101.978 397.968 113.02 95.78 96.5722 -1125.52 GPRESSAVG: 3479300 810.955 112.508 86.1352 100.169 392.244 118.345 99.8783 93.7971 -1128.09 ENERGY: 3479300 6470.7573 12413.7898 4943.5274 244.4236 -113068.2543 924.6810 3.5781 0.0000 35287.8694 -52779.6278 309.1704 -88067.4972 -52591.4154 309.5772 -12024.7431 -143.2641 455932.2581 29.2500 25.0357 SMD 3479400 -18.9447 -8.7651 -28.9987 0 0 -28.9925 PRESSURE: 3479400 -11166.8 226.875 158.241 226.875 -11765.7 -37.3581 165.453 -49.7619 -13666.4 GPRESSURE: 3479400 920.107 203.7 245.248 250.848 371.048 -16.6133 111.272 -120.265 -1532.67 PRESSAVG: 3479400 694.856 84.6912 102.932 84.6912 512.177 -48.2053 111.902 -64.6019 -1231.8 GPRESSAVG: 3479400 701.474 84.076 95.4755 84.2702 514.639 -48.8067 111.807 -60.9714 -1227.51 ENERGY: 3479400 6436.4164 12320.4596 4947.5350 255.8358 -113331.8148 1034.4170 3.6062 0.0000 35590.7324 -52742.8125 311.8239 -88333.5449 -52548.1079 309.8326 -12199.6407 -80.5063 455139.6279 -8.2570 -3.7994 SMD 3479500 -18.9932 -8.69352 -29.0791 0 0 -23.4801 PRESSURE: 3479500 -11549.1 63.898 -240.707 63.898 -11535.9 -331.983 -227.634 -341.125 -13472.9 GPRESSURE: 3479500 359.986 101.704 -58.2549 -47.4135 573.915 -253.076 -20.4963 -201.807 -1453.57 PRESSAVG: 3479500 811.065 117.816 4.99294 117.816 524.832 -15.7868 14.647 -24.4678 -1223.74 GPRESSAVG: 3479500 814.476 117.68 12.2605 117.705 528.009 -19.1665 7.84114 -28.6959 -1220.39 ENERGY: 3479500 6406.8717 12284.1154 4980.0685 244.5517 -113175.5072 1050.1386 3.1761 0.0000 35502.0769 -52704.5082 311.0471 -88206.5851 -52507.9778 310.9079 -12185.9816 -173.2239 454982.3396 37.3843 40.6973 SMD 3479600 -18.541 -9.06204 -29.4942 0 -0 5.29666 PRESSURE: 3479600 -11083.3 138.763 211.258 138.763 -11954.3 161.891 221.629 149.222 -13060.3 GPRESSURE: 3479600 1013.19 -29.8883 117.565 75.3092 479.452 126.507 138.838 277.369 -1025.46 PRESSAVG: 3479600 694.884 49.189 34.1314 49.189 499.458 -58.9544 43.9249 -68.628 -1262.32 GPRESSAVG: 3479600 693.686 44.7917 30.8932 52.4364 503.194 -55.3769 43.9678 -68.3661 -1259.65 ENERGY: 3479600 6420.4458 12265.7661 5042.8244 252.4765 -113646.6217 1270.2347 2.6383 0.0000 35637.2069 -52755.0291 312.2310 -88392.2360 -52569.4727 310.9627 -12032.6338 155.7265 454256.3376 -22.6594 -20.9247 SMD 3479700 -17.7836 -9.44741 -29.9189 0 -0 34.7303 PRESSURE: 3479700 -11222.7 45.4779 166.452 45.4779 -11839.3 -293.467 187.278 -307.767 -13038.6 GPRESSURE: 3479700 1076.1 -89.0963 16.1809 -16.961 684.358 -294.198 -33.9496 -344.853 -820.982 PRESSAVG: 3479700 791.919 70.3104 46.1953 70.3104 419.162 -81.7158 62.0529 -96.4199 -1233.82 GPRESSAVG: 3479700 791.128 68.304 43.9086 68.9757 424.386 -73.1776 50.4177 -99.3635 -1233.84 ENERGY: 3479700 6485.6384 12389.8217 5029.1010 243.0312 -113627.9610 1270.8497 3.8288 0.0000 35471.6668 -52734.0234 310.7807 -88205.6902 -52549.0134 311.1328 -12033.5138 313.1589 454232.9781 -7.5787 -6.1077 SMD 3479800 -17.6511 -9.40919 -30.1449 0 -0 50.3638 PRESSURE: 3479800 -11150 102.472 17.0888 102.472 -12311.5 -7.5648 37.5056 -17.6794 -13459.2 GPRESSURE: 3479800 1141.95 101.885 -60.5203 -5.48451 120.409 19.5716 -76.5027 -222.652 -1318.76 PRESSAVG: 3479800 830.663 55.576 97.7805 55.576 398.754 -16.056 114.266 -29.7175 -1224.04 GPRESSAVG: 3479800 830.807 58.5476 107.494 55.3686 390.47 -22.1907 118.15 -23.211 -1218.97 ENERGY: 3479800 6474.6296 12314.7809 5024.3767 271.6414 -113670.8030 1372.0653 1.9764 0.0000 35405.1988 -52806.1339 310.1983 -88211.3327 -52621.2470 310.9291 -12306.9011 -18.8011 454881.9081 1.7924 0.7694 SMD 3479900 -17.64 -9.26779 -29.8507 0 -0 29.8565 PRESSURE: 3479900 -10982.5 -30.6258 313.904 -30.6258 -12210 -24.2572 342.914 -30.6122 -12994.8 GPRESSURE: 3479900 852.926 32.8449 124.209 212.397 332.132 -76.8779 51.9371 98.8432 -1023.97 PRESSAVG: 3479900 851.085 73.0127 110.108 73.0127 301.292 -20.8119 140.211 -29.1391 -1181.55 GPRESSAVG: 3479900 849.917 79.1089 113.263 75.3305 306.253 -22.3803 145.505 -26.6547 -1192.07 ENERGY: 3479900 6390.6409 12273.8323 5001.6449 244.9573 -113596.8678 1237.8066 2.8301 0.0000 35574.0940 -52871.0617 311.6781 -88445.1557 -52673.2055 311.1173 -12062.4361 53.6948 455702.7793 -9.7230 -11.9663 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3480000 -17.9587 -8.88514 -29.6364 0 -0 14.895 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3480000 -11468.3 192.457 266.731 192.457 -12389.3 28.9291 299.738 20.3284 -13503.3 GPRESSURE: 3480000 571.848 229.103 210.539 148.361 -78.0302 29.829 91.3567 59.4256 -1425.43 PRESSAVG: 3480000 836.311 58.0361 123.064 58.0361 293.959 -77.6456 151.273 -84.4796 -1033.49 GPRESSAVG: 3480000 827.974 57.1363 115.989 55.483 289.462 -75.9852 144.865 -88.5629 -1030.93 TIMING: 3480000 CPU: 80988.1, 0.0231512/step Wall: 80988.1, 0.0231512/step, 16.2058 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480000 6501.2097 12428.4303 5014.7755 277.4052 -113427.4201 1127.9315 3.9196 0.0000 35165.0373 -52908.7109 308.0942 -88073.7483 -52723.6485 310.0145 -12453.6151 -310.5384 456323.8079 32.2595 28.8350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3480000 WRITING COORDINATES TO DCD FILE AT STEP 3480000 WRITING COORDINATES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART VELOCITIES SMD 3480100 -18.328 -8.9892 -29.7977 0 -0 26.0341 PRESSURE: 3480100 -11688 225.254 280.363 225.254 -11934.7 -418.756 311.386 -422.496 -13278 GPRESSURE: 3480100 302.729 222.014 209.116 84.5892 321.886 -129.572 367.437 -240.958 -1077.6 PRESSAVG: 3480100 692.721 77.6812 88.8165 77.6812 420.646 -37.4478 117.965 -42.6052 -1146.89 GPRESSAVG: 3480100 698.573 61.5746 93.5928 86.4169 418.389 -38.9817 136.692 -40.8492 -1142.25 ENERGY: 3480100 6433.0063 12310.1341 5016.2991 265.6908 -113616.1973 1265.9482 3.6151 0.0000 35397.3671 -52924.1367 310.1297 -88321.5038 -52733.6992 310.0383 -12300.2421 -150.9947 456411.4545 -11.1754 -8.4284 SMD 3480200 -18.6158 -9.14643 -29.6571 0 -0 16.1979 PRESSURE: 3480200 -11615.9 -68.9646 -219.88 -68.9646 -11206.6 -7.60867 -190.895 -8.19011 -13126.7 GPRESSURE: 3480200 487.435 67.0403 -165.474 -210.43 885.848 -70.973 -135.518 -63.6998 -976.291 PRESSAVG: 3480200 635.015 89.0317 104.225 89.0317 427.155 38.6848 136.958 37.3632 -1106.48 GPRESSAVG: 3480200 640.579 87.3258 101.347 82.3868 426.573 30.7777 132.856 40.3368 -1108.56 ENERGY: 3480200 6416.8759 12361.8512 5022.8321 260.0107 -113670.1059 1396.2801 2.1500 0.0000 35321.3395 -52888.7665 309.4636 -88210.1059 -52699.1051 309.3958 -11983.0557 132.3304 455927.6067 -14.7717 -13.8016 LDB: ============= START OF LOAD BALANCING ============== 81037.2 LDB: ============== END OF LOAD BALANCING =============== 81037.2 SMD 3480300 -18.3253 -8.7119 -29.6103 0 -0 12.8711 PRESSURE: 3480300 -11612.6 497.329 94.2849 497.329 -11767.8 -436.883 115.321 -442.903 -13394.2 GPRESSURE: 3480300 662.307 263.568 78.6664 396.632 247.74 -275.497 258.852 -131.759 -1104.68 PRESSAVG: 3480300 538.577 115.882 126.898 115.882 504.334 28.5481 155.322 26.08 -1102.09 GPRESSAVG: 3480300 542.66 114.069 127.065 124.998 504.157 38.1594 143.2 22.0676 -1108.9 ENERGY: 3480300 6455.4618 12422.2901 5011.6330 271.9951 -113661.6095 1182.2246 1.5370 0.0000 35267.9566 -53048.5114 308.9959 -88316.4680 -52869.6073 310.2594 -12258.1828 -64.8785 455971.7953 -19.7274 -20.6956 LDB: ============= START OF LOAD BALANCING ============== 81039.6 LDB: TIME 81039.6 LOAD: AVG 1.54386 MAX 1.59624 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.262 LDB: TIME 81039.6 LOAD: AVG 1.54386 MAX 1.59624 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.262 LDB: ============== END OF LOAD BALANCING =============== 81039.6 SMD 3480400 -18.3976 -8.80237 -29.7098 0 -0 19.7148 PRESSURE: 3480400 -11925.7 -22.8391 -290.759 -22.8391 -12219.3 -207.747 -269.753 -212.461 -13534.6 GPRESSURE: 3480400 503.304 -87.9638 -11.8453 -258.054 155.879 -216.843 75.1472 -51.5462 -1386.66 PRESSAVG: 3480400 601.261 174.558 116.316 174.558 363.092 38.5963 132.618 35.2196 -988.967 GPRESSAVG: 3480400 604.558 187.353 117.201 159.528 368.881 37.3273 137.292 32.5769 -983.711 ENERGY: 3480400 6447.6096 12377.8565 5005.4117 240.6185 -113428.4476 1079.9686 2.1130 0.0000 35190.2814 -53084.5883 308.3154 -88274.8697 -52906.5416 310.1032 -12559.8400 -242.4934 455883.2278 -8.2047 -3.4240 SMD 3480500 -18.0485 -8.79244 -29.3708 0 0 -3.90397 PRESSURE: 3480500 -12774 23.102 -165.893 23.102 -12170.6 54.3879 -137.354 53.3272 -14019.4 GPRESSURE: 3480500 -238.281 160.581 -99.7637 222.294 -120.019 -191.944 81.0803 77.9281 -1649.43 PRESSAVG: 3480500 535.152 24.1496 88.2023 24.1496 474.693 8.04676 117.452 4.10902 -1073.35 GPRESSAVG: 3480500 534.935 12.5321 86.0117 42.1172 474.313 3.71552 123.248 10.7076 -1079.57 ENERGY: 3480500 6475.7235 12405.9692 5012.1596 243.4810 -113354.8936 853.9471 3.9617 0.0000 35218.3202 -53141.3313 308.5610 -88359.6515 -52951.6572 309.4754 -12988.0213 -669.2447 456083.4780 -21.1683 -23.4401 SMD 3480600 -18.1712 -8.9111 -29.8597 0 -0 29.9923 PRESSURE: 3480600 -12339.3 -75.8823 83.9188 -75.8823 -11674.4 145.001 124.205 139.009 -13248.7 GPRESSURE: 3480600 485.607 74.0175 190.618 -19.9403 477.943 -55.8962 74.3043 49.964 -1138.71 PRESSAVG: 3480600 514.685 31.8312 15.1475 31.8312 577.066 -68.1217 48.5787 -71.4611 -1022.95 GPRESSAVG: 3480600 513.164 49.8972 9.53813 22.7339 560.092 -63.3028 37.9859 -77.6239 -1011.43 ENERGY: 3480600 6386.5245 12473.6157 5008.2253 242.6140 -113673.6999 1356.0270 4.2720 0.0000 35169.8926 -53032.5289 308.1367 -88202.4215 -52847.1743 309.6278 -12420.7904 -58.3880 455095.8494 22.9330 20.6093 SMD 3480700 -18.6495 -8.83809 -29.6471 0 -0 15.154 PRESSURE: 3480700 -12018.2 100.012 -10.809 100.012 -11510 377.358 19.6083 370.086 -13079.4 GPRESSURE: 3480700 613.481 92.7288 -58.2074 46.4663 659.444 365.899 -49.4006 50.3265 -1148.13 PRESSAVG: 3480700 417.16 141.695 72.4885 141.695 608.015 -22.8439 109.691 -27.9579 -1053.83 GPRESSAVG: 3480700 408.693 130.114 72.3973 148.291 620.148 -18.8435 115.317 -18.5946 -1063.36 ENERGY: 3480700 6377.7147 12465.1064 5000.2564 248.0268 -113519.1800 1119.5626 2.5327 0.0000 35264.8274 -53041.1530 308.9685 -88305.9804 -52855.2632 309.5388 -12202.5150 41.5990 456162.2881 -9.5517 -11.5058 SMD 3480800 -18.5354 -8.57476 -29.2054 0 0 -15.6049 PRESSURE: 3480800 -11925.5 -476.067 187.345 -476.067 -11813.5 -3.72256 204.966 -12.0031 -12731.5 GPRESSURE: 3480800 759.058 -319.959 18.9899 -312.907 475.804 49.8737 52.0883 -42.4886 -676.399 PRESSAVG: 3480800 566.326 -58.1313 -10.6286 -58.1313 514.188 34.7572 13.7014 26.1598 -1037.91 GPRESSAVG: 3480800 569.529 -50.645 -10.0991 -67.8002 514.006 32.7038 12.8041 23.4654 -1032.82 ENERGY: 3480800 6406.2460 12422.6065 4964.9417 254.4356 -114041.8876 1526.8800 1.0475 0.0000 35528.2288 -52937.5016 311.2762 -88465.7303 -52760.8658 310.4246 -12156.8142 186.1545 455781.4556 14.2026 16.9043 SMD 3480900 -18.042 -9.06309 -29.3583 0 0 -5.05347 PRESSURE: 3480900 -11764.3 -67.3199 -39.6613 -67.3199 -11604.2 223.36 -26.3383 222.476 -12630.8 GPRESSURE: 3480900 658.712 18.2352 -10.8703 115.373 532.844 72.2735 -30.8483 240.704 -760.159 PRESSAVG: 3480900 575.657 37.2552 -22.6573 37.2552 491.013 59.1894 -6.93557 53.8733 -1082.28 GPRESSAVG: 3480900 574.582 32.4545 -25.87 43.6794 493.412 53.482 -2.05665 55.1515 -1077.87 ENERGY: 3480900 6385.1902 12583.5502 4994.4065 247.6965 -113891.0042 1449.4706 0.5350 0.0000 35237.4965 -52992.6586 308.7290 -88230.1552 -52810.4868 310.1999 -11999.7508 143.7992 455755.7074 -5.2038 -3.2922 SMD 3481000 -17.9276 -8.98963 -29.4389 0 -0 0.476543 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3481000 -12216.4 -247.092 -97.2329 -247.092 -12054.1 479.803 -85.4478 473.937 -13524.9 GPRESSURE: 3481000 188.429 -148.845 47.7401 -31.7867 -95.7671 296.837 196.924 277.097 -1495.02 PRESSAVG: 3481000 580.466 23.9722 4.3873 23.9722 582.713 100.22 16.4719 95.563 -1111.44 GPRESSAVG: 3481000 585.368 23.7251 4.90992 26.0294 580.34 94.0346 19.6795 86.3369 -1113.7 TIMING: 3481000 CPU: 81011.6, 0.0234998/step Wall: 81011.6, 0.0234998/step, 16.4433 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3481000 6482.9785 12337.0665 4994.4212 272.4846 -113425.3974 1054.4447 1.8250 0.0000 35320.9703 -52961.2066 309.4604 -88282.1769 -52777.2131 310.4510 -12598.4683 -467.4522 456276.0053 17.2476 17.3372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3481000 WRITING COORDINATES TO DCD FILE AT STEP 3481000 WRITING COORDINATES TO RESTART FILE AT STEP 3481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3481000 FINISHED WRITING RESTART VELOCITIES SMD 3481100 -17.6409 -8.95238 -29.3054 0 0 -8.86269 PRESSURE: 3481100 -12089.5 217.545 -118.319 217.545 -11701.7 16.2289 -113.965 5.65217 -13332.1 GPRESSURE: 3481100 301.325 233.058 -222.647 387.846 640.922 -49.5992 -88.1863 41.1049 -1084.47 PRESSAVG: 3481100 514.056 101.229 -78.0054 101.229 545.829 167.434 -69.1929 160.101 -1056.84 GPRESSAVG: 3481100 510.232 104.059 -67.1928 96.4298 557.384 172.618 -78.6956 163.16 -1058.77 ENERGY: 3481100 6493.9302 12363.1771 4991.6459 265.4185 -113451.2398 1107.3511 1.1295 0.0000 35333.3390 -52895.2484 309.5687 -88228.5874 -52716.2966 309.4744 -12374.4304 -47.4072 455866.4850 1.0150 2.9477 SMD 3481200 -17.9936 -9.38918 -29.2633 0 0 -11.8585 PRESSURE: 3481200 -11633.9 -4.76531 -306.234 -4.76531 -11663.5 179.629 -301.739 168.969 -13144.9 GPRESSURE: 3481200 882.497 45.969 -113.058 148.688 736.476 -192.046 -210.005 45.3015 -799.324 PRESSAVG: 3481200 594.189 11.7326 -135.325 11.7326 548.843 18.2386 -137.776 7.68278 -1124.45 GPRESSAVG: 3481200 594.082 12.7145 -144.637 14.2426 543.917 19.9414 -124.959 6.71055 -1124.73 ENERGY: 3481200 6399.1465 12459.8312 5016.6472 258.7218 -113591.5036 1211.1791 0.5984 0.0000 35343.4788 -52901.9005 309.6576 -88245.3793 -52711.9370 310.4252 -12147.4504 273.2164 455696.0261 6.1937 4.4227 SMD 3481300 -17.7682 -9.0247 -29.3257 0 0 -7.5953 PRESSURE: 3481300 -11874.4 -106.254 215.673 -106.254 -12076.2 71.6215 237.161 74.9245 -13496 GPRESSURE: 3481300 437.727 101.002 235.457 -80.3375 182.38 38.8908 102.478 143.254 -1128.3 PRESSAVG: 3481300 569.263 81.8799 -5.51605 81.8799 474.244 -13.3424 11.7641 -21.0233 -1030.74 GPRESSAVG: 3481300 564.514 81.4132 4.58085 73.6512 465.013 -12.1362 2.02955 -13.2239 -1034.02 ENERGY: 3481300 6444.9556 12364.8680 5008.9399 253.0324 -113437.0793 1159.1335 1.3307 0.0000 35277.5589 -52927.2603 309.0800 -88204.8192 -52744.2072 309.8029 -12482.2014 -169.3970 456595.2764 4.2557 -1.4979 SMD 3481400 -18.1289 -9.28203 -29.4028 0 0 -2.30475 PRESSURE: 3481400 -11937.5 -18.8778 167.325 -18.8778 -12150.2 177.803 184.8 182.113 -12944.8 GPRESSURE: 3481400 316.567 -90.8951 118.839 -114.607 109.995 163.956 396.593 144.73 -1060.41 PRESSAVG: 3481400 571.155 -37.3797 119.149 -37.3797 503.303 -30.2727 139.958 -26.0053 -1027.75 GPRESSAVG: 3481400 565.691 -31.1492 111.157 -28.077 505.299 -26.9162 151.159 -24.4505 -1032.79 ENERGY: 3481400 6553.1120 12348.6015 5028.8956 236.2145 -113109.5851 1014.3540 1.3095 0.0000 35036.3060 -52890.7921 306.9663 -87927.0980 -52703.9608 308.9827 -12344.1735 -211.2820 457705.5597 15.5707 12.7348 SMD 3481500 -18.4014 -9.69944 -29.6792 0 -0 16.8298 PRESSURE: 3481500 -11317.6 -38.6242 -326.509 -38.6242 -11330.3 318.416 -320.244 326.83 -12260.3 GPRESSURE: 3481500 906.36 -228.1 -195.944 -265.889 766.986 246.549 -226.258 348.494 -344.026 PRESSAVG: 3481500 527.821 -6.76019 -48.8915 -6.76019 419.147 73.4451 -37.8908 80.3941 -1007.79 GPRESSAVG: 3481500 531.88 -4.54629 -53.1544 -17.7116 420.667 73.6932 -40.3093 75.1433 -1009.18 ENERGY: 3481500 6406.6695 12261.3453 5017.5715 261.7031 -113714.9802 1437.1308 2.1181 0.0000 35415.5170 -52912.9249 310.2887 -88328.4419 -52724.6444 309.0388 -11636.0467 443.1064 454888.5777 -20.2728 -18.8783 SMD 3481600 -18.2603 -9.69796 -29.2219 0 0 -15.0156 PRESSURE: 3481600 -11725.5 -153.052 -592.471 -153.052 -11346.9 -189.786 -596.702 -173.688 -12851.3 GPRESSURE: 3481600 581.435 -126.444 -286.574 -45.6027 769.117 53.5697 -395.956 -33.5916 -943.362 PRESSAVG: 3481600 479.031 82.2025 -163.728 82.2025 539.843 108.765 -165.009 124.655 -1056.01 GPRESSAVG: 3481600 482.651 74.607 -154.715 90.1177 541.008 108.081 -168.408 117.524 -1048.54 ENERGY: 3481600 6608.8325 12291.8936 5036.6833 232.9639 -113501.2813 1169.4211 2.6385 0.0000 35207.0150 -52951.8334 308.4620 -88158.8483 -52772.1660 309.6578 -11974.5678 135.7298 455608.6385 -12.3775 -8.2929 SMD 3481700 -17.9855 -9.11449 -29.1276 0 0 -21.6357 PRESSURE: 3481700 -12143 103.627 -256.359 103.627 -11654.5 48.8921 -261.144 61.1981 -13407.2 GPRESSURE: 3481700 185.035 60.5681 -174.549 102.904 356.822 116.647 -7.36125 100.415 -1613.08 PRESSAVG: 3481700 452.489 -23.6058 -137.005 -23.6058 715.151 56.7553 -142.239 71.3642 -1193.03 GPRESSAVG: 3481700 450.799 -26.363 -136.238 -21.5108 721.743 48.8559 -151.238 90.5333 -1189 ENERGY: 3481700 6531.7304 12343.3417 4979.5231 241.3694 -113210.7063 856.9460 3.1133 0.0000 35324.4303 -52930.2520 309.4907 -88254.6823 -52741.6692 310.4534 -12401.5692 -357.0745 456201.3186 -8.4646 -5.4869 SMD 3481800 -18.1197 -8.79083 -28.9408 0 0 -34.6806 PRESSURE: 3481800 -12476.1 139.024 -63.4193 139.024 -12125.1 153.621 -65.1875 153.898 -13697 GPRESSURE: 3481800 43.0506 13.9753 27.7431 272.835 39.7081 47.4545 -13.1848 50.5083 -1712.21 PRESSAVG: 3481800 469.961 27.8459 -137.72 27.8459 617.667 31.2918 -141.465 39.9995 -1134.21 GPRESSAVG: 3481800 472.45 27.4032 -138.086 27.1377 614.447 32.941 -133.235 26.1368 -1136.77 ENERGY: 3481800 6487.4433 12419.4640 4983.1417 238.5341 -113123.0857 920.6925 2.0290 0.0000 35183.2067 -52888.5745 308.2534 -88071.7811 -52703.4572 309.4368 -12766.0927 -543.1513 455947.8096 -15.5267 -16.6255 SMD 3481900 -18.9228 -8.85641 -28.935 0 0 -35.1539 PRESSURE: 3481900 -11261 -229.283 -216.643 -229.283 -11386.2 12.9421 -206.649 10.425 -13552.1 GPRESSURE: 3481900 1053.92 -330.926 -116.277 200.633 891.42 -125.295 -37.1714 -208.184 -1128.55 PRESSAVG: 3481900 593.383 2.7963 44.5117 2.7963 520.557 -12.4922 48.8147 -14.475 -1125.91 GPRESSAVG: 3481900 598.91 7.91277 42.9747 -6.13415 516.992 -13.1924 43.2361 -14.6699 -1133.04 ENERGY: 3481900 6500.2633 12287.6398 5011.6100 259.1676 -113439.0219 1355.0514 1.9326 0.0000 35167.4230 -52855.9342 308.1151 -88023.3572 -52667.5702 309.5212 -12066.4224 272.2638 455050.7938 -3.9904 -5.7117 SMD 3482000 -18.5293 -9.10293 -29.1647 0 0 -19.2666 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3482000 -12220.7 129.294 519.901 129.294 -11908.5 205.957 526.769 203.221 -13380.2 GPRESSURE: 3482000 351.215 5.92822 409.324 -3.97506 501.966 16.7542 347.794 -46.7377 -1393.66 PRESSAVG: 3482000 724.692 -12.7091 -12.3937 -12.7091 508.335 13.3172 -1.07205 11.8302 -1195.39 GPRESSAVG: 3482000 717.91 -14.9725 -12.3651 -8.32205 518.416 21.065 2.81 11.2613 -1200.52 TIMING: 3482000 CPU: 81034.9, 0.0233522/step Wall: 81034.9, 0.0233522/step, 16.3336 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3482000 6559.3668 12434.3000 5047.9205 244.9346 -113426.2123 1086.0333 0.9845 0.0000 35265.6642 -52787.0083 308.9758 -88052.6725 -52602.5621 309.8122 -12503.1485 -180.1592 456108.2586 12.5448 11.9343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3482000 WRITING COORDINATES TO DCD FILE AT STEP 3482000 WRITING COORDINATES TO RESTART FILE AT STEP 3482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3482000 FINISHED WRITING RESTART VELOCITIES SMD 3482100 -18.5139 -8.88023 -28.91 0 0 -37.0355 PRESSURE: 3482100 -11878.9 -245.493 -192.762 -245.493 -12150.2 452.17 -170.565 448.837 -13570.1 GPRESSURE: 3482100 518.711 -156.981 -104.059 -37.7573 322.027 247.905 -85.7187 237.817 -1767.32 PRESSAVG: 3482100 689.516 38.7341 4.71574 38.7341 483.46 -5.35755 18.9572 -7.53507 -1225.43 GPRESSAVG: 3482100 681.668 40.0217 6.6982 38.4684 480.038 -3.40328 28.8737 -8.0637 -1221.44 ENERGY: 3482100 6428.7264 12364.2491 5005.6277 235.5341 -113328.7327 1126.0000 0.8085 0.0000 35435.1970 -52732.5898 310.4612 -88167.7868 -52542.1574 311.1826 -12533.0280 -308.8598 457486.5480 -17.4861 -19.9099 SMD 3482200 -18.8137 -8.61011 -29.2898 0 0 -10.7161 PRESSURE: 3482200 -11817.9 339.206 -84.9801 339.206 -11973.5 432.137 -58.0068 424.907 -13612.9 GPRESSURE: 3482200 620.302 35.6123 9.1849 233.111 493.541 292.285 75.1207 267.402 -1627.92 PRESSAVG: 3482200 809.273 2.35822 -73.9783 2.35822 474.848 176.462 -49.3598 172.161 -1191.28 GPRESSAVG: 3482200 810.243 1.66232 -70.9444 2.30067 464.797 172.147 -64.1159 176.147 -1191.61 ENERGY: 3482200 6622.6528 12270.3570 5036.2056 249.3088 -113454.7601 1234.5445 1.4751 0.0000 35325.8306 -52714.3856 309.5030 -88040.2162 -52528.0011 310.4783 -12468.1111 -171.3573 457479.1787 30.9463 27.8106 SMD 3482300 -18.7105 -9.35425 -29.4174 0 0 -1.91862 PRESSURE: 3482300 -11864.8 515.295 -378.092 515.295 -11925 302.923 -351.263 293.701 -13563.3 GPRESSURE: 3482300 534.651 217.83 -380.851 360.877 366.236 132.591 -176.029 195.267 -1522.25 PRESSAVG: 3482300 580.771 82.7012 -63.1988 82.7012 584.327 161.68 -37.3854 154.22 -1157.43 GPRESSAVG: 3482300 577.606 81.5999 -66.2507 79.01 595.05 157.308 -37.1623 157.792 -1155.08 ENERGY: 3482300 6519.1136 12215.4067 5031.0661 232.2852 -113556.1332 1404.8788 2.6777 0.0000 35412.0694 -52738.6357 310.2585 -88150.7051 -52546.4303 310.8292 -12451.0445 -207.1200 456446.5195 2.5569 5.8589 SMD 3482400 -18.439 -9.52895 -29.3732 0 0 -5.05563 PRESSURE: 3482400 -11865.8 -158.445 -38.7825 -158.445 -11455.6 602.189 -18.7586 584.914 -13358.3 GPRESSURE: 3482400 164.806 -9.9068 150.03 94.0149 653.738 311.666 49.4365 360.9 -1566.55 PRESSAVG: 3482400 680.13 55.8092 -55.5268 55.8092 526.103 99.3881 -31.6949 83.0906 -1221.34 GPRESSAVG: 3482400 679.491 55.0854 -61.2663 68.188 512.946 104.014 -23.2346 59.839 -1213.31 ENERGY: 3482400 6526.7412 12375.3156 5042.7486 242.1700 -113416.0208 1199.0591 2.2253 0.0000 35313.5794 -52714.1816 309.3956 -88027.7610 -52526.9990 310.7709 -12226.5713 -249.3345 455831.2260 -5.0361 -6.9589 SMD 3482500 -18.0831 -9.27693 -29.0391 0 0 -28.3383 PRESSURE: 3482500 -11148.9 -222.294 432.266 -222.294 -11395.7 -44.9481 451.988 -54.3796 -12906 GPRESSURE: 3482500 633.454 -49.077 378.462 90.7761 823.024 -58.5111 347.949 -44.3982 -539.013 PRESSAVG: 3482500 562.437 59.7961 52.3723 59.7961 514.14 93.8468 67.3897 76.5227 -1098.43 GPRESSAVG: 3482500 567.501 63.575 53.3011 60.3787 524.591 94.9173 62.4624 87.4416 -1108.95 ENERGY: 3482500 6449.7334 12298.1276 4997.8687 269.2004 -113845.2307 1455.9298 2.0257 0.0000 35679.2922 -52693.0529 312.5998 -88372.3451 -52501.7686 311.6457 -11816.8714 305.8216 454548.5750 -7.2858 -5.6183 SMD 3482600 -18.4714 -8.92562 -28.8378 0 0 -42.3949 PRESSURE: 3482600 -11172.6 94.6301 -280.169 94.6301 -11368 517.109 -252.548 516.06 -13714.1 GPRESSURE: 3482600 887.727 -180.055 -48.5517 69.4966 817.676 198.578 -220.348 203.44 -1035.24 PRESSAVG: 3482600 666.001 -48.6629 35.057 -48.6629 539.088 92.0925 57.9009 88.6306 -1216.64 GPRESSAVG: 3482600 667.558 -39.699 33.2357 -51.1025 536.976 94.3249 62.9053 86.3544 -1201.66 ENERGY: 3482600 6607.6534 12208.8258 5064.4260 258.9002 -113887.6674 1558.9618 2.4048 0.0000 35363.1853 -52823.3101 309.8302 -88186.4953 -52642.0624 311.1301 -12084.8954 223.3883 455537.3091 -3.8489 0.9576 SMD 3482700 -18.7623 -9.01862 -28.7321 0 0 -49.8116 PRESSURE: 3482700 -12086.3 2.30241 -163.736 2.30241 -11392.3 164.289 -141.666 163.174 -13677.4 GPRESSURE: 3482700 230.213 63.6362 -119.991 -96.4381 577.027 27.4094 -64.853 52.7786 -1275.12 PRESSAVG: 3482700 550.544 9.16403 -73.3982 9.16403 530.524 95.4709 -47.0699 96.1633 -1109.71 GPRESSAVG: 3482700 549.333 -3.09123 -76.6313 4.93027 531.092 92.6139 -54.2479 99.1452 -1111.88 ENERGY: 3482700 6468.2548 12329.4073 5017.8644 257.9753 -113470.7109 1215.7078 2.4566 0.0000 35381.1912 -52797.8535 309.9880 -88179.0447 -52602.7073 310.7986 -12385.3454 -155.9613 456872.0529 -9.5459 -10.4841 SMD 3482800 -18.9353 -9.08586 -28.8375 0 0 -42.5549 PRESSURE: 3482800 -11993.9 -335.74 293.585 -335.74 -12057.8 -70.1613 309.019 -62.4504 -13094.5 GPRESSURE: 3482800 461.294 -122.089 236.927 -32.8097 530.266 -17.2222 287.141 56.6116 -908.575 PRESSAVG: 3482800 603.414 -44.2542 -1.12667 -44.2542 670.796 115.407 20.5996 116.4 -1191.4 GPRESSAVG: 3482800 609.75 -41.1869 -2.08685 -33.4939 664.647 117.456 22.3335 124.907 -1191.02 ENERGY: 3482800 6477.8936 12329.3294 5031.2188 248.0663 -113864.6616 1567.5724 2.5000 0.0000 35419.3574 -52788.7238 310.3224 -88208.0812 -52594.5776 310.5991 -12382.0826 27.6616 456240.5441 27.6019 27.7931 SMD 3482900 -18.7271 -8.99407 -28.8988 0 0 -38.3681 PRESSURE: 3482900 -11850.9 39.6874 -5.22836 39.6874 -11917 -43.4229 8.43294 -30.829 -13247.2 GPRESSURE: 3482900 493.954 -94.7191 -24.6261 27.7375 480.555 -293.258 171.483 18.0698 -1104.95 PRESSAVG: 3482900 594.337 39.5006 50.9075 39.5006 478.975 125.843 64.8921 134.74 -1208.89 GPRESSAVG: 3482900 590.333 45.5996 43.8755 38.0555 484.043 113.283 67.8665 137.304 -1212.63 ENERGY: 3482900 6472.9076 12283.7082 5011.1822 251.7599 -113672.3087 1411.2441 3.0401 0.0000 35453.6359 -52784.8307 310.6227 -88238.4666 -52596.7710 311.0130 -12338.3396 -43.4794 456931.1619 -45.1922 -46.0833 SMD 3483000 -18.5543 -9.11503 -28.7917 0 0 -45.8765 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3483000 -12421 190.365 114.857 190.365 -11943.2 269.971 122.702 282.923 -13505.4 GPRESSURE: 3483000 -45.3057 240.133 27.1391 -60.3772 112.377 144.52 -82.706 231.163 -1555.9 PRESSAVG: 3483000 570.878 16.7823 68.9995 16.7823 549.671 132.437 80.7648 148.134 -1044.77 GPRESSAVG: 3483000 569.26 15.7168 79.0566 10.4956 545.274 137.436 75.8281 144.143 -1042.89 TIMING: 3483000 CPU: 81058.2, 0.023294/step Wall: 81058.2, 0.023294/step, 16.2864 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3483000 6493.4270 12182.2531 5037.0352 239.4259 -113693.1878 1413.8966 2.8173 0.0000 35534.8938 -52789.4388 311.3346 -88324.3327 -52602.2305 310.6359 -12623.2010 -496.2778 456419.2033 25.2587 23.8810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3483000 WRITING COORDINATES TO DCD FILE AT STEP 3483000 WRITING COORDINATES TO RESTART FILE AT STEP 3483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3483000 FINISHED WRITING RESTART VELOCITIES SMD 3483100 -19.0998 -9.06902 -28.7789 0 0 -46.8389 PRESSURE: 3483100 -11354.4 103.743 70.0377 103.743 -11104 339.313 95.3355 341.669 -13280.6 GPRESSURE: 3483100 1047.49 220.696 140.082 177.968 859.616 156.825 60.222 270.671 -981.726 PRESSAVG: 3483100 589.309 120.958 156.005 120.958 522.898 137.573 173.241 143.643 -1109.81 GPRESSAVG: 3483100 598.27 126.423 163.769 113.51 517.45 146.235 175.62 149.872 -1114.44 ENERGY: 3483100 6384.9062 12248.2612 5038.7010 240.3011 -113829.1411 1633.8472 2.2659 0.0000 35450.6305 -52830.2279 310.5964 -88280.8585 -52640.3033 310.0872 -11913.0310 308.4599 456026.1933 0.7979 0.4251 SMD 3483200 -18.5611 -8.89108 -28.7419 0 0 -49.4735 PRESSURE: 3483200 -11517 -112.431 10.4777 -112.431 -11951.8 317.779 26.8733 309.033 -13284.6 GPRESSURE: 3483200 822.128 233.238 50.4494 89.647 459.645 124.335 25.931 287.365 -1104.69 PRESSAVG: 3483200 536.603 33.7359 67.6732 33.7359 507.514 88.3663 86.2506 84.3646 -1046.38 GPRESSAVG: 3483200 518.326 33.3845 57.8297 35.5828 520.73 94.9304 89.8618 73.3404 -1041.16 ENERGY: 3483200 6420.4907 12329.0991 5055.2118 239.5205 -113586.1684 1444.1688 2.4525 0.0000 35317.7682 -52777.4569 309.4323 -88095.2250 -52586.6269 310.5008 -12251.1365 59.0281 454830.2995 -0.7547 -0.6999 SMD 3483300 -18.4638 -8.65675 -29.137 0 0 -22.097 PRESSURE: 3483300 -12139.5 288.55 138.807 288.55 -12093.7 -14.6847 152.861 -28.9677 -13307.4 GPRESSURE: 3483300 295.179 148.175 301.055 413.23 178.119 233.623 224.876 -109.648 -1217.24 PRESSAVG: 3483300 599.585 23.2326 34.5657 23.2326 496.135 187.161 47.7924 178.002 -970.452 GPRESSAVG: 3483300 603.89 13.6114 36.8277 18.8129 490.361 170.903 46.9691 183.628 -971.403 ENERGY: 3483300 6573.5059 12283.4128 5077.2873 253.5384 -113600.1582 1280.0930 1.6795 0.0000 35387.1211 -52743.5201 310.0399 -88130.6412 -52558.0062 310.7178 -12513.5649 -247.9801 455828.2835 41.7560 40.9495 SMD 3483400 -18.6944 -8.62119 -28.7085 0 0 -51.934 PRESSURE: 3483400 -11469.1 -42.1648 -50.1095 -42.1648 -11605.1 559.158 -44.1807 548.369 -12573.9 GPRESSURE: 3483400 1017.11 13.3348 -60.6598 115.54 794.599 240.576 86.6162 351.694 -502.727 PRESSAVG: 3483400 500.451 44.7164 65.6907 44.7164 497.838 70.2558 71.1222 58.5217 -1034.76 GPRESSAVG: 3483400 506.239 40.733 69.6029 55.1938 498.737 71.4919 57.6057 58.3541 -1044.02 ENERGY: 3483400 6398.8178 12373.8175 5054.6370 259.7435 -113674.3603 1468.9259 1.8407 0.0000 35294.5177 -52822.0601 309.2286 -88116.5778 -52637.2553 309.8355 -11882.6974 436.3283 455311.0449 -12.1576 -13.0137 SMD 3483500 -18.9627 -8.57139 -28.2424 0 0 -84.3876 PRESSURE: 3483500 -12000.3 219.303 -76.7529 219.303 -12159.3 217.067 -50.0689 198.959 -13227.2 GPRESSURE: 3483500 100.881 250.039 -152.527 138.281 -29.3144 -52.5016 -112.253 8.6535 -1413.53 PRESSAVG: 3483500 542.062 112.13 73.3262 112.13 523.357 166.276 88.3276 150.342 -1020.71 GPRESSAVG: 3483500 535.526 117.748 62.238 110.202 523.646 169.269 97.5505 144.909 -1013.1 ENERGY: 3483500 6512.4007 12385.2342 5090.8437 229.8735 -113348.9561 1147.9562 1.9961 0.0000 35133.2017 -52847.4501 307.8153 -87980.6518 -52660.8209 309.4288 -12462.2970 -447.3195 456321.2412 14.9044 15.3556 SMD 3483600 -18.8832 -8.73073 -28.3856 0 0 -74.5119 PRESSURE: 3483600 -11394.2 377.044 -61.2982 377.044 -11673.6 -172.734 -31.8069 -189.486 -12696.8 GPRESSURE: 3483600 764.044 38.9796 -6.09503 155.088 677.84 -149.735 23.7135 -210.747 -788.569 PRESSAVG: 3483600 641.976 150.868 -2.79522 150.868 460.057 15.4546 25.1942 -3.98119 -1119.92 GPRESSAVG: 3483600 637.981 148.834 8.31504 139.753 468.106 10.749 24.5095 -0.413242 -1119.39 ENERGY: 3483600 6439.7581 12252.8377 5019.7296 267.3121 -113432.5450 1308.1168 2.9496 0.0000 35279.0610 -52862.7801 309.0932 -88141.8411 -52673.0386 308.8084 -11921.5247 217.7715 455024.7830 -5.9630 -4.4353 SMD 3483700 -18.5542 -8.86057 -28.6914 0 0 -53.3327 PRESSURE: 3483700 -11651.4 427.616 195.128 427.616 -11818 111.7 213.482 96.798 -12778.7 GPRESSURE: 3483700 474.119 116.617 71.5164 172.556 476.568 17.3022 315.77 -137.752 -715.327 PRESSAVG: 3483700 572.515 111.983 173.388 111.983 509.524 83.3271 197.932 65.2385 -1153.95 GPRESSAVG: 3483700 582.662 105.958 168.421 117.87 504.103 85.4251 208.304 73.724 -1149.97 ENERGY: 3483700 6444.9737 12345.0933 5056.7348 253.4961 -113789.9320 1383.9393 3.2107 0.0000 35412.1461 -52890.3381 310.2592 -88302.4842 -52702.6372 310.0847 -12082.6783 78.4532 454890.5626 -23.9712 -21.0672 SMD 3483800 -18.2397 -9.00555 -28.8166 0 0 -44.7003 PRESSURE: 3483800 -11586.5 125.772 -73.9661 125.772 -12202.7 281.014 -51.0364 263.073 -13644.8 GPRESSURE: 3483800 447.289 80.4834 -105.32 152.657 313.554 151.038 -14.7983 107.092 -1560.87 PRESSAVG: 3483800 627.625 141.049 60.8592 141.049 565.862 -68.1155 85.2975 -84.2192 -1191.69 GPRESSAVG: 3483800 636.12 150.844 60.1018 147.091 552.15 -67.8656 85.2014 -92.3007 -1195.62 ENERGY: 3483800 6398.1909 12407.6678 5008.3562 249.5567 -113401.9900 1191.8781 3.3129 0.0000 35214.8190 -52928.2085 308.5303 -88143.0275 -52731.7332 310.0072 -12477.9899 -266.6748 456080.6745 0.5986 -2.4495 SMD 3483900 -19.1796 -8.52029 -28.6231 0 0 -58.2179 PRESSURE: 3483900 -11432.8 283.376 136.964 283.376 -11693.9 29.4901 146.826 12.7817 -13395.5 GPRESSURE: 3483900 807.222 -152.325 12.4462 130.725 683.897 48.3279 -19.437 44.0506 -981.495 PRESSAVG: 3483900 622.331 184.676 96.5021 184.676 560.768 -12.0822 111.165 -28.5156 -1190.06 GPRESSAVG: 3483900 605.615 192.229 100.38 175.183 573.432 -5.88643 104.202 -23.5677 -1187.32 ENERGY: 3483900 6488.8188 12248.6228 5013.0739 247.9632 -113791.8569 1547.7903 4.0332 0.0000 35301.9373 -52939.6175 309.2936 -88241.5547 -52750.8719 309.3962 -12174.0657 169.8749 455385.5095 -2.3203 -2.7585 SMD 3484000 -18.9812 -8.45255 -28.7663 0 0 -48.3397 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3484000 -11185.8 331.155 60.6604 331.155 -11899.5 40.7814 69.6681 32.445 -13464.8 GPRESSURE: 3484000 865.171 299.153 -30.8441 -25.3705 511.716 74.6723 181.811 -36.1425 -992.939 PRESSAVG: 3484000 634.544 130.287 105.096 130.287 557.96 -9.42655 118.017 -21.1872 -1233.35 GPRESSAVG: 3484000 642.988 118.267 96.2186 144.799 554.915 -2.13352 107.481 -38.4043 -1236.01 TIMING: 3484000 CPU: 81081.6, 0.0233713/step Wall: 81081.6, 0.0233713/step, 16.3339 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3484000 6487.5580 12251.5832 5008.8265 242.2284 -113592.3982 1346.8129 3.5306 0.0000 35273.3443 -52978.5143 309.0431 -88251.8587 -52787.9153 309.3169 -12183.3785 127.9825 455537.7052 -13.6168 -12.7020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3484000 WRITING COORDINATES TO DCD FILE AT STEP 3484000 WRITING COORDINATES TO RESTART FILE AT STEP 3484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3484000 FINISHED WRITING RESTART VELOCITIES SMD 3484100 -18.2482 -9.07601 -28.9793 0 0 -33.6062 PRESSURE: 3484100 -11531.1 40.2844 67.0011 40.2844 -11883.7 -62.6109 90.3039 -72.7137 -13636.2 GPRESSURE: 3484100 423.764 -137.644 68.3945 -172.61 336.624 25.6751 -62.5321 -21.3948 -1327.77 PRESSAVG: 3484100 584.885 98.3856 87.2154 98.3856 520.177 104.479 99.5341 97.9504 -1101.15 GPRESSAVG: 3484100 588.524 97.2321 81.7867 90.7167 521.986 94.8992 108.897 104.272 -1101.49 ENERGY: 3484100 6548.7275 12102.8723 4978.9910 237.6617 -113282.7345 1212.3283 4.5955 0.0000 35287.5382 -52910.0200 309.1675 -88197.5582 -52725.3287 309.8312 -12350.3465 -189.1261 457138.6529 1.3039 3.0058 SMD 3484200 -17.9967 -9.41632 -29.2262 0 0 -16.5187 PRESSURE: 3484200 -11390.3 -66.3299 40.8678 -66.3299 -11715.1 276.672 73.0382 268.761 -12775.9 GPRESSURE: 3484200 825.223 -123.777 -122.402 74.6755 463.096 98.2578 49.9837 258.494 -631.457 PRESSAVG: 3484200 641.093 12.7956 28.1202 12.7956 423.986 75.3048 58.1275 68.3025 -1091.59 GPRESSAVG: 3484200 635.754 18.8956 27.3823 22.0146 428.684 73.8894 58.4647 78.4308 -1091.06 ENERGY: 3484200 6439.9013 12231.9236 4980.6164 265.6134 -113306.5883 1212.8562 4.2406 0.0000 35226.7949 -52944.6419 308.6353 -88171.4368 -52752.9486 309.0768 -11960.4546 218.9541 456990.0924 -8.8365 -8.8741 LDB: ============= START OF LOAD BALANCING ============== 81130.7 LDB: ============== END OF LOAD BALANCING =============== 81130.7 SMD 3484300 -18.1138 -9.02688 -29.1894 0 0 -19.1488 PRESSURE: 3484300 -12620.5 -198.28 369.218 -198.28 -12514.1 356.629 389.981 344.581 -13363 GPRESSURE: 3484300 -255.2 -126.926 121.765 16.9907 35.6769 168.428 264.89 109.941 -1379.21 PRESSAVG: 3484300 606.822 97.6794 13.4211 97.6794 524.216 117.501 40.5043 109.767 -1060.91 GPRESSAVG: 3484300 603.503 108.011 30.522 90.3828 527.09 122.67 29.9703 108.038 -1062.07 ENERGY: 3484300 6524.2924 12228.6784 4951.3610 233.3882 -113246.0295 1088.9909 4.5098 0.0000 35200.4818 -53014.3270 308.4047 -88214.8088 -52827.6282 309.5550 -12832.5617 -532.9103 457016.6969 23.3743 22.8417 LDB: ============= START OF LOAD BALANCING ============== 81133 LDB: TIME 81133 LOAD: AVG 1.54692 MAX 1.60626 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26733 LDB: TIME 81133 LOAD: AVG 1.54692 MAX 1.60626 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26733 LDB: ============== END OF LOAD BALANCING =============== 81133 SMD 3484400 -18.5995 -9.19007 -29.2759 0 0 -13.209 PRESSURE: 3484400 -11734 -121.304 -53.9091 -121.304 -11595.2 -103.158 -39.2126 -119.048 -13011.9 GPRESSURE: 3484400 738.455 107.534 -246.493 68.8449 517.114 29.9496 -92.1523 -265.538 -819.663 PRESSAVG: 3484400 632.71 39.6813 59.7163 39.6813 407.362 41.2347 72.9135 29.0917 -953.655 GPRESSAVG: 3484400 628.884 39.3334 57.113 34.2232 412.184 37.3283 83.2752 22.0654 -955.054 ENERGY: 3484400 6474.7963 12304.1931 4962.8625 242.4087 -113608.7008 1280.9341 4.3765 0.0000 35247.6271 -53091.5025 308.8178 -88339.1296 -52901.9075 309.3641 -12113.6833 145.3019 456286.0365 28.8055 28.6713 SMD 3484500 -18.5342 -8.85069 -29.3971 0 0 -4.85336 PRESSURE: 3484500 -11712 -617.261 -249.196 -617.261 -11601.1 -111.405 -224.239 -131.284 -13001.6 GPRESSURE: 3484500 670.991 -203.032 103.811 -80.9699 385.658 -166.09 34.5222 -267.415 -759.278 PRESSAVG: 3484500 544.746 -47.1547 101.201 -47.1547 496.268 65.1268 123.147 46.3162 -1036.57 GPRESSAVG: 3484500 545.534 -59.3827 93.6069 -40.3213 488.278 65.7048 126.873 52.1853 -1044.22 ENERGY: 3484500 6476.4048 12239.7646 5002.4944 250.6577 -113325.4393 1134.2752 5.3158 0.0000 35077.3131 -53139.2137 307.3256 -88216.5268 -52953.8980 308.7625 -12104.8973 99.1235 455715.1204 1.4825 -3.4679 SMD 3484600 -18.4062 -8.92067 -28.8438 0 0 -43.3689 PRESSURE: 3484600 -11419.6 -350.484 -69.4412 -350.484 -12060.8 68.3925 -50.6322 52.1472 -13163.6 GPRESSURE: 3484600 698.918 39.7886 -48.7023 -31.9262 355.899 178.964 -180.143 -97.335 -1177.38 PRESSAVG: 3484600 573.072 -81.8106 100.006 -81.8106 494.041 48.511 121.244 32.6066 -1068.69 GPRESSAVG: 3484600 573.391 -72.2882 99.6988 -88.1786 489.979 50.5623 113.321 24.6661 -1066.09 ENERGY: 3484600 6349.3205 12290.9210 4995.4132 259.1425 -113222.3760 966.0323 2.9371 0.0000 35230.5937 -53128.0158 308.6686 -88358.6095 -52939.7153 308.3554 -12214.6706 -40.8535 455401.0147 -0.5268 -0.9062 SMD 3484700 -18.6747 -8.67569 -28.5993 0 0 -60.4241 PRESSURE: 3484700 -11862.6 83.1491 166.561 83.1491 -11944.3 45.9389 183.54 23.1211 -13390.9 GPRESSURE: 3484700 396.802 352.291 50.8449 395.489 462.64 57.4493 246.709 268.105 -1205.77 PRESSAVG: 3484700 586.096 -47.5224 34.6608 -47.5224 570.632 112.437 48.3968 88.6665 -1094.8 GPRESSAVG: 3484700 589.816 -57.4302 38.9405 -40.5509 570.916 113.805 45.0192 86.0011 -1087.83 ENERGY: 3484700 6456.8254 12215.3197 5005.7746 257.0497 -113774.6799 1329.6114 2.8815 0.0000 35417.3811 -53089.8366 310.3051 -88507.2176 -52901.2827 309.5785 -12399.2633 -115.4431 455200.8015 20.6434 24.2995 SMD 3484800 -18.5573 -8.52579 -28.829 0 0 -44.5357 PRESSURE: 3484800 -12574.6 218.97 268.257 218.97 -12268 -27.7955 299.57 -55.3109 -13611 GPRESSURE: 3484800 -150.675 264.796 202.669 150.318 -107.004 288.065 224.791 230.696 -1581.15 PRESSAVG: 3484800 571.034 15.8635 114.841 15.8635 482.004 86.6376 141.117 62.8385 -1029.88 GPRESSAVG: 3484800 567.41 30.2497 112.723 8.03205 481.348 75.735 148.046 76.2799 -1031.28 ENERGY: 3484800 6495.4661 12195.1760 4985.8703 252.8100 -112957.5203 720.2467 3.5121 0.0000 35153.3916 -53151.0473 307.9922 -88304.4389 -52961.1360 309.7106 -12817.8780 -612.9418 457468.4491 7.7184 5.8270 SMD 3484900 -18.6583 -8.69713 -29.1897 0 0 -19.5424 PRESSURE: 3484900 -11170.9 74.9933 505.951 74.9933 -10955.3 285.648 527.89 266 -12848.1 GPRESSURE: 3484900 1087.11 23.4448 335.286 276.626 841.305 313.826 336.674 257.519 -641.349 PRESSAVG: 3484900 466.458 54.8109 163.309 54.8109 488.915 26.1447 189.471 0.57047 -1024.75 GPRESSAVG: 3484900 471.849 39.5459 167.743 55.0807 488.031 27.2531 181.321 5.2738 -1025.33 ENERGY: 3484900 6477.5016 12281.7449 5028.4426 232.1208 -113852.6120 1522.5412 3.1359 0.0000 35114.7500 -53192.3749 307.6536 -88307.1250 -53004.1458 308.0179 -11658.1140 429.0207 455604.1958 -23.1274 -21.8165 SMD 3485000 -18.3517 -9.32552 -29.2719 0 0 -13.901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3485000 -11050.5 -433.217 453.205 -433.217 -11548 305.48 471.008 288.992 -13532.7 GPRESSURE: 3485000 1039.53 -55.6729 326.485 -376.561 673.927 374.074 390.333 58.4369 -1231.38 PRESSAVG: 3485000 675.48 75.2944 126.695 75.2944 420.609 24.8797 147.379 5.36969 -1194.1 GPRESSAVG: 3485000 689.912 74.0503 122.62 82.0071 421.585 40.8304 158.951 -17.7377 -1194.13 TIMING: 3485000 CPU: 81105, 0.0233723/step Wall: 81105, 0.0233723/step, 16.3282 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3485000 6547.3330 12250.7215 5020.1792 243.3052 -114045.0057 1488.2800 3.0315 0.0000 35239.1457 -53253.0095 308.7435 -88492.1552 -53072.2117 309.2312 -12043.7330 160.6925 455410.6585 -32.6706 -27.5449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3485000 WRITING COORDINATES TO DCD FILE AT STEP 3485000 WRITING COORDINATES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART VELOCITIES SMD 3485100 -18.3315 -9.38019 -29.2636 0 0 -14.5467 PRESSURE: 3485100 -12069 -259.74 119.844 -259.74 -12682.6 305.015 139.105 281.954 -13935.7 GPRESSURE: 3485100 252.758 -254.11 119.556 -73.9209 -116.591 226.005 191.258 31.7751 -1626.1 PRESSAVG: 3485100 557.881 2.39627 97.7543 2.39627 568.163 2.21827 118.549 -13.1949 -1051.42 GPRESSAVG: 3485100 550.301 7.68678 93.8001 -0.90992 572.613 -11.7237 121.074 0.80416 -1048.02 ENERGY: 3485100 6525.0430 12278.1944 5030.9316 257.1855 -113377.0474 1053.1327 2.4916 0.0000 34991.3517 -53238.7169 306.5725 -88230.0686 -53057.1353 308.8312 -12895.7781 -496.6432 456491.8081 24.8737 24.9658 SMD 3485200 -17.8487 -9.03994 -29.1297 0 0 -23.9246 PRESSURE: 3485200 -12016.5 35.235 -64.5037 35.235 -12319.5 209.467 -61.915 206.4 -13474.8 GPRESSURE: 3485200 561.012 32.8608 126.337 -25.5289 200.623 90.3602 187.961 -199.895 -1142.64 PRESSAVG: 3485200 649.862 7.23937 155.965 7.23937 500.352 -31.5942 164.343 -44.8683 -1070.85 GPRESSAVG: 3485200 640.269 10.7963 159.118 3.14867 497.395 -23.1393 161.353 -44.6239 -1075.72 ENERGY: 3485200 6534.0240 12119.7460 4986.8010 241.0980 -113539.5130 1165.7336 1.0773 0.0000 35121.5370 -53369.4960 307.7131 -88491.0330 -53186.0183 308.0923 -12603.6045 -127.0002 455674.4692 26.4538 20.6462 SMD 3485300 -18.2873 -9.36265 -29.2669 0 0 -14.4585 PRESSURE: 3485300 -11530.2 310.507 -156.051 310.507 -11069.1 9.04855 -153.622 11.1243 -12853.3 GPRESSURE: 3485300 1085.21 -54.9383 -111.338 234.398 1248.49 108.074 -129.151 74.0737 -407.363 PRESSAVG: 3485300 545.269 57.1131 68.0285 57.1131 438.788 7.01451 74.3831 4.21903 -1052.78 GPRESSAVG: 3485300 552.057 52.6275 62.2066 58.1603 430.575 6.1149 82.6756 5.4316 -1056.12 ENERGY: 3485300 6261.7470 12214.1637 5003.7073 238.4058 -114035.1375 1603.3157 0.8237 0.0000 35370.0623 -53342.9120 309.8905 -88712.9743 -53148.7461 308.3530 -11817.5644 642.1150 454950.9590 -22.9090 -24.4977 SMD 3485400 -18.4305 -9.2787 -29.3072 0 0 -11.7314 PRESSURE: 3485400 -11766.7 245.938 26.393 245.938 -12077.7 -148.908 45.467 -155.565 -13636.1 GPRESSURE: 3485400 642.818 254.25 44.678 52.9088 190.959 32.5919 288.955 -13.9349 -1297.5 PRESSAVG: 3485400 671.145 96.2952 44.2007 96.2952 529.555 -33.6735 51.0653 -34.9694 -1175.94 GPRESSAVG: 3485400 664.149 98.2812 52.5373 91.4783 525.745 -32.7133 36.3465 -32.9846 -1168.55 ENERGY: 3485400 6332.4916 12274.9126 4970.8494 258.7563 -113700.4984 1211.5928 1.7337 0.0000 35358.9127 -53291.2493 309.7928 -88650.1620 -53101.1594 309.0324 -12493.4847 -154.5737 455768.3602 8.2545 7.1152 SMD 3485500 -18.2618 -9.33024 -29.0252 0 0 -31.3926 PRESSURE: 3485500 -12130.9 254.82 -130.509 254.82 -12503.1 51.4792 -110.521 46.6791 -13897.7 GPRESSURE: 3485500 35.0683 122.443 12.7112 94.2161 -474.248 162.386 226.365 15.409 -2044.19 PRESSAVG: 3485500 671.504 89.2149 91.8021 89.2149 465.576 -52.6388 113.618 -57.6249 -1074.31 GPRESSAVG: 3485500 675.327 80.6669 93.467 103.471 476.956 -52.3345 114.779 -60.5581 -1086.44 ENERGY: 3485500 6431.8464 12207.7686 5012.9219 257.0108 -113480.9279 928.1227 1.7067 0.0000 35421.1968 -53220.3541 310.3385 -88641.5509 -53028.9608 309.2563 -12843.9024 -827.7895 456109.8862 20.9223 21.9472 SMD 3485600 -18.1565 -9.14237 -29.0381 0 0 -30.5637 PRESSURE: 3485600 -12098.4 66.8256 -71.2464 66.8256 -11418.8 -9.74878 -45.917 -7.73202 -13571.4 GPRESSURE: 3485600 281.805 0.795275 121.003 140.685 337.049 32.2952 -153.677 29.3582 -1536.6 PRESSAVG: 3485600 622.742 -55.4677 1.16711 -55.4677 565.174 41.0733 21.2747 36.9521 -1182.5 GPRESSAVG: 3485600 612.968 -44.7784 -2.78799 -59.6674 568.838 38.945 29.6417 40.1555 -1176.37 ENERGY: 3485600 6440.9875 12240.9071 5025.1585 259.7962 -113510.4451 1060.8096 1.8069 0.0000 35250.3174 -53230.6617 308.8414 -88480.9792 -53035.0125 309.4946 -12362.8854 -305.9151 455822.0064 1.8065 1.8119 SMD 3485700 -18.6343 -8.71299 -28.9342 0 0 -37.8519 PRESSURE: 3485700 -11493.5 -8.42235 -317.458 -8.42235 -11035.6 38.5164 -296.371 35.8305 -13144.2 GPRESSURE: 3485700 905.698 197.572 -60.447 107.275 961.039 68.1449 -178.252 -89.3083 -954.516 PRESSAVG: 3485700 594.562 55.8552 91.0976 55.8552 505.696 27.039 113.393 26.8663 -1137.98 GPRESSAVG: 3485700 603.237 57.8162 86.9178 51.0659 504.125 25.2978 104.988 25.5661 -1126.98 ENERGY: 3485700 6474.9369 12179.1896 5028.6247 248.7867 -113958.5077 1607.7778 1.6614 0.0000 35195.6186 -53221.9122 308.3621 -88417.5308 -53039.4066 309.0786 -11891.0883 304.0735 454771.8288 -12.5727 -6.5386 SMD 3485800 -19.0106 -8.64026 -28.9776 0 0 -34.907 PRESSURE: 3485800 -10820.9 -187.152 -208.369 -187.152 -11790.5 122.649 -181.378 124.932 -12881.5 GPRESSURE: 3485800 1305.87 -126.364 8.89676 -23.2438 677.004 27.0251 -63.3299 112.488 -985.206 PRESSAVG: 3485800 688.086 -14.9933 -96.1538 -14.9933 533.298 147.059 -71.6265 146.56 -1204.18 GPRESSAVG: 3485800 688.323 -20.0461 -88.0463 -12.2649 539.288 152.695 -63.6837 144.698 -1216.45 ENERGY: 3485800 6432.1997 12146.3865 5002.5635 255.8124 -113819.2075 1379.8233 2.8736 0.0000 35333.2416 -53266.3068 309.5679 -88599.5484 -53079.6990 309.4952 -11830.9816 332.5559 455302.2808 5.7336 3.7186 SMD 3485900 -18.8292 -8.78362 -28.7024 0 0 -54.0997 PRESSURE: 3485900 -11764.2 -184.687 -419.573 -184.687 -11947.4 85.462 -382.308 85.849 -12940.3 GPRESSURE: 3485900 404.506 -46.8592 -163.611 32.6091 483.006 167.596 -226.938 -93.9394 -692.286 PRESSAVG: 3485900 707.329 -77.1429 -4.15282 -77.1429 532.16 40.8779 28.0144 43.6718 -1214.9 GPRESSAVG: 3485900 705.007 -82.688 -13.7869 -78.5474 528.458 36.731 23.8284 39.1162 -1211.52 ENERGY: 3485900 6363.0766 12314.7140 5004.9840 249.8993 -113828.6774 1430.6713 3.5086 0.0000 35217.7146 -53244.1091 308.5557 -88461.8237 -53058.3939 309.6720 -12217.3000 65.0754 454736.6310 8.1947 7.3137 SMD 3486000 -18.4387 -8.67994 -28.733 0 0 -52.038 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3486000 -11483.4 -277.545 -196.405 -277.545 -11985 -386.37 -173.771 -387.142 -13624.9 GPRESSURE: 3486000 501.403 -231.002 -35.9546 -56.4461 416.797 -189.581 -104.449 54.9419 -1189.69 PRESSAVG: 3486000 873.02 -83.8056 -19.1004 -83.8056 459.209 11.8035 11.2938 9.45334 -1188.77 GPRESSAVG: 3486000 868.618 -76.8001 -20.0482 -84.3791 458.298 12.9412 12.17 14.4665 -1187.1 TIMING: 3486000 CPU: 81128.2, 0.0232824/step Wall: 81128.2, 0.0232824/step, 16.2589 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3486000 6452.2979 12191.3983 4932.5193 240.8118 -113567.6835 1224.3421 1.9646 0.0000 35364.0743 -53160.2752 309.8380 -88524.3495 -52972.7809 309.1195 -12364.3943 -90.4956 454934.5587 47.8206 46.6041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3486000 WRITING COORDINATES TO DCD FILE AT STEP 3486000 WRITING COORDINATES TO RESTART FILE AT STEP 3486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3486000 FINISHED WRITING RESTART VELOCITIES SMD 3486100 -18.2846 -8.44078 -28.6813 0 0 -55.7015 PRESSURE: 3486100 -11112.9 -36.6126 -42.1437 -36.6126 -11853 -129.224 -37.3458 -137.928 -12738.8 GPRESSURE: 3486100 1032.43 -3.98398 175.959 13.344 419.912 -221.177 59.1881 -127.309 -682.551 PRESSAVG: 3486100 784.693 -101.058 26.4109 -101.058 457.151 19.8588 41.8335 14.7613 -1196.58 GPRESSAVG: 3486100 790.574 -99.9325 35.1052 -102.474 452.166 22.8153 39.6884 18.4239 -1200.82 ENERGY: 3486100 6385.5243 12259.5590 4971.5963 241.7743 -113747.3163 1488.0077 1.9405 0.0000 35250.7386 -53148.1757 308.8450 -88398.9143 -52956.0540 309.5964 -11901.5443 256.5974 455209.0325 15.0865 13.9725 SMD 3486200 -18.4882 -8.49281 -28.7907 0 0 -48.1699 PRESSURE: 3486200 -11041.3 -363.179 100.791 -363.179 -12345.6 -236.601 119.377 -251.529 -13733.1 GPRESSURE: 3486200 1117.85 -274.74 118.662 -270.35 178.929 -158.771 164.443 -255.351 -1533.89 PRESSAVG: 3486200 863.318 -110.633 -3.65749 -110.633 351.484 59.877 7.78417 47.7413 -1217.98 GPRESSAVG: 3486200 872.528 -112.008 -0.406178 -117.912 358.291 56.4805 3.39119 42.7266 -1217.38 ENERGY: 3486200 6475.8659 12154.5497 4958.7379 229.5924 -113758.4515 1512.8669 1.9254 0.0000 35302.7143 -53122.1992 309.3004 -88424.9135 -52934.3834 309.0397 -12373.3424 -79.0362 455515.3318 -1.0585 4.4786 SMD 3486300 -18.8858 -8.83204 -29.1049 0 0 -26.4087 PRESSURE: 3486300 -11526.3 -116.891 -20.6861 -116.891 -11650 -104.68 3.7231 -121.379 -13758.8 GPRESSURE: 3486300 611.946 -187.12 -181.965 -135.626 688.392 -64.0544 23.1029 -143.988 -1326.18 PRESSAVG: 3486300 686.23 -92.3263 49.7882 -92.3263 580.694 58.8617 73.6356 41.726 -1243.18 GPRESSAVG: 3486300 686.44 -98.852 52.9308 -82.3419 577.075 59.4007 80.9543 41.9166 -1235.32 ENERGY: 3486300 6483.3757 12172.8652 4979.6824 251.3192 -113513.2507 1263.9809 1.6879 0.0000 35272.9525 -53087.3869 309.0397 -88360.3394 -52900.9748 309.1979 -12311.7246 -8.6142 455050.3077 7.9144 9.3999 SMD 3486400 -18.4379 -8.87853 -29.0895 0 0 -27.5491 PRESSURE: 3486400 -11791 271.15 291.719 271.15 -11605 27.7025 315.581 11.1481 -13690.9 GPRESSURE: 3486400 442.704 116.114 172.439 274.32 503.271 12.3197 254.862 -56.5939 -1508.24 PRESSAVG: 3486400 791.081 -77.1979 14.9971 -77.1979 451.599 -61.6798 39.383 -78.0025 -1200.36 GPRESSAVG: 3486400 782.853 -69.1048 23.4202 -81.071 448.178 -58.4911 24.2657 -86.6279 -1208.74 ENERGY: 3486400 6423.2412 12372.1478 4995.3174 263.0274 -113233.1785 1093.7305 1.5313 0.0000 35003.4825 -53080.7005 306.6787 -88084.1829 -52897.0679 308.7392 -12362.2929 -187.4229 455383.8314 14.1056 7.4310 SMD 3486500 -18.204 -9.13904 -29.2319 0 0 -17.7221 PRESSURE: 3486500 -11778.4 245.183 -181.705 245.183 -11511.7 -261.318 -172.544 -282.074 -13325.6 GPRESSURE: 3486500 625.437 128.286 86.0721 97.9847 614.405 -193.457 -14.5065 -89.1097 -1179.59 PRESSAVG: 3486500 802.744 93.498 103.45 93.498 478.407 4.9715 115.642 -12.1873 -1310.87 GPRESSAVG: 3486500 801.535 81.413 83.6521 87.6526 476.815 -5.98351 129.121 -10.59 -1309.6 ENERGY: 3486500 6441.1038 12425.3368 5021.6021 246.5058 -113549.0536 1109.9230 1.0410 0.0000 35252.7795 -53050.7616 308.8629 -88303.5411 -52866.9044 309.5084 -12205.2329 20.0856 454707.1798 -9.9078 -10.4154 SMD 3486600 -17.8646 -9.39886 -29.0001 0 0 -33.9007 PRESSURE: 3486600 -11767.6 -125.477 -92.3698 -125.477 -11460 52.9463 -69.2243 37.9844 -13218.6 GPRESSURE: 3486600 428.416 -65.5336 -14.5821 -178.671 524.817 -72.8762 56.6049 -55.3322 -1113.89 PRESSAVG: 3486600 697.731 65.0721 71.147 65.0721 596.203 25.2596 85.1617 9.60915 -1262.89 GPRESSAVG: 3486600 698.751 75.6062 77.2024 74.7134 589.929 29.8752 90.3271 20.3839 -1259.65 ENERGY: 3486600 6394.8800 12268.6197 5018.0689 271.4710 -113378.3491 1126.4824 1.7252 0.0000 35231.6168 -53065.4851 308.6775 -88297.1019 -52871.6127 309.5998 -12148.7128 -53.5508 455115.5747 10.3486 9.6768 SMD 3486700 -17.9225 -9.88162 -29.4999 0 -0 0.760156 PRESSURE: 3486700 -11758.9 13.0131 -377.609 13.0131 -11465.2 -106.872 -352.855 -114.249 -13632.6 GPRESSURE: 3486700 638.071 -65.378 -75.1704 16.2801 563.959 -12.1802 27.4609 -266.736 -1416.29 PRESSAVG: 3486700 692.914 22.5545 -68.0395 22.5545 670.839 -72.6931 -39.9986 -81.3679 -1237.86 GPRESSAVG: 3486700 696.297 22.8116 -63.9883 22.747 667.7 -67.6584 -43.0727 -85.8566 -1240.01 ENERGY: 3486700 6493.0593 12242.6384 5046.3460 263.7222 -113604.3330 1325.3740 3.3122 0.0000 35082.1841 -53147.6969 307.3683 -88229.8810 -52965.5750 309.8326 -12285.5703 -71.4194 454844.2592 41.9648 41.3281 SMD 3486800 -17.935 -10.134 -29.5884 0 -0 6.83541 PRESSURE: 3486800 -11183.4 -292.01 -351.681 -292.01 -11299.2 -51.5754 -337.669 -55.5954 -13506.1 GPRESSURE: 3486800 841.467 -242.076 -202.67 -316.662 776.421 241.623 -72.6228 34.4842 -1307.61 PRESSAVG: 3486800 655.013 -57.1627 5.19306 -57.1627 549.85 -33.8127 23.6338 -37.1391 -1242.63 GPRESSAVG: 3486800 646.023 -53.8428 -1.04915 -67.8387 560.459 -24.8056 21.7426 -49.2283 -1244.09 ENERGY: 3486800 6351.9842 12293.2835 5036.8678 249.5260 -113257.6066 1076.7020 2.6068 0.0000 35057.8833 -53188.7530 307.1554 -88246.6363 -52999.8025 308.6879 -11996.2220 103.4265 455947.7727 -12.5885 -12.5369 SMD 3486900 -17.8471 -9.7151 -29.3662 0 0 -8.6726 PRESSURE: 3486900 -11691.2 -113.259 219.948 -113.259 -11586.4 -60.8306 226.083 -64.9433 -13201.6 GPRESSURE: 3486900 616.754 -12.3166 256.989 52.5413 598.31 1.51373 334.643 -28.65 -1126.18 PRESSAVG: 3486900 730.945 -45.861 -67.3033 -45.861 626.847 -51.9046 -54.8736 -54.986 -1339.23 GPRESSAVG: 3486900 737.42 -46.3628 -73.742 -28.1541 621.066 -66.0296 -64.7484 -44.7684 -1335.56 ENERGY: 3486900 6444.3524 12311.4927 4959.5899 284.9597 -113507.8355 1191.6416 1.7126 0.0000 35137.4673 -53176.6191 307.8526 -88314.0865 -52988.7371 309.0346 -12159.7433 29.6267 455072.5955 6.1878 7.6413 SMD 3487000 -17.4788 -9.23447 -29.0449 0 0 -31.0637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3487000 -11351.7 -496.983 11.5911 -496.983 -11937.6 309.826 23.2955 304.453 -13144.9 GPRESSURE: 3487000 743.486 -245.039 28.0375 -271.04 206.799 371.622 54.861 105.226 -999.624 PRESSAVG: 3487000 746.547 -99.7105 50.2628 -99.7105 531.73 43.7954 56.6578 37.5588 -1224.97 GPRESSAVG: 3487000 739.517 -101.321 64.6186 -107.742 541.911 44.0531 52.7201 31.8175 -1227.73 TIMING: 3487000 CPU: 81151.7, 0.0234542/step Wall: 81151.7, 0.0234542/step, 16.3724 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3487000 6375.4040 12210.2365 4992.5325 266.5792 -113289.6800 1090.2905 0.5067 0.0000 35263.4959 -53090.6348 308.9568 -88354.1307 -52899.4267 309.2411 -12144.7396 -16.4463 455756.7021 17.7699 17.8999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3487000 WRITING COORDINATES TO DCD FILE AT STEP 3487000 WRITING COORDINATES TO RESTART FILE AT STEP 3487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3487000 FINISHED WRITING RESTART VELOCITIES SMD 3487100 -17.2884 -9.34553 -28.9147 0 0 -40.1805 PRESSURE: 3487100 -11248.4 -101.467 -119.02 -101.467 -11705.9 298.125 -103.957 291.614 -13467.7 GPRESSURE: 3487100 1041.75 97.3424 1.33957 43.8736 692.176 34.6145 -40.766 70.2 -954.667 PRESSAVG: 3487100 701.726 -49.9413 22.9737 -49.9413 632.971 40.8192 35.9291 36.4295 -1355.4 GPRESSAVG: 3487100 709.827 -54.905 24.9267 -46.2591 631.424 35.2376 41.3543 35.3277 -1357.52 ENERGY: 3487100 6385.5597 12255.7659 5016.8512 257.0866 -113810.5104 1573.5205 0.8002 0.0000 35180.2711 -53140.6552 308.2277 -88320.9263 -52958.3616 309.2861 -12140.6516 259.7542 454724.6009 -6.9001 -5.4236 SMD 3487200 -17.4242 -9.48589 -28.6111 0 0 -61.3458 PRESSURE: 3487200 -11558.5 -203.552 61.2558 -203.552 -12280.6 -268.16 76.4197 -281.876 -13023 GPRESSURE: 3487200 743.323 -39.4363 -6.96506 35.5303 145.647 -228.371 103.652 -358.322 -859.097 PRESSAVG: 3487200 622.743 -35.1375 41.3856 -35.1375 581.157 -11.0453 61.7668 -20.1468 -1188.19 GPRESSAVG: 3487200 617.203 -39.9354 30.4585 -42.0946 581.342 3.04705 63.3305 -14.4929 -1183.81 ENERGY: 3487200 6365.2175 12150.9705 5043.8164 248.3672 -113408.2860 1154.6923 1.4698 0.0000 35414.2553 -53029.4970 310.2777 -88443.7523 -52842.0634 309.0739 -12287.3871 9.9576 455290.0883 5.2367 4.9105 SMD 3487300 -17.5706 -9.58417 -29.1601 0 0 -23.2674 PRESSURE: 3487300 -11861.2 -227.581 65.405 -227.581 -11963.9 -319.066 90.818 -329.328 -13100.3 GPRESSURE: 3487300 76.5046 0.347299 265.96 88.7537 84.1197 -205.981 49.8732 -231.546 -1090.48 PRESSAVG: 3487300 543.4 -80.8047 147.086 -80.8047 578.728 -34.9541 163.431 -47.6765 -1110.54 GPRESSAVG: 3487300 541.552 -83.9727 163.128 -80.8826 580.914 -30.796 163.6 -50.1119 -1118.99 ENERGY: 3487300 6417.8775 12310.8410 5083.4355 263.5691 -113368.7436 1213.2323 1.9897 0.0000 35099.1956 -52978.6028 307.5173 -88077.7985 -52799.9454 310.2531 -12308.4621 -309.9512 455424.5887 3.8641 1.1575 SMD 3487400 -18.1671 -9.55668 -29.3548 0 0 -9.81065 PRESSURE: 3487400 -11448.6 -357.407 3.53591 -357.407 -12071.4 -105.978 25.7112 -120.418 -12973.9 GPRESSURE: 3487400 644.063 -28.7822 58.1739 -68.3179 300.14 -66.2225 282.839 -4.70246 -689.164 PRESSAVG: 3487400 603.799 -104.431 100.762 -104.431 590.597 -3.15638 126.1 -14.9291 -1178.62 GPRESSAVG: 3487400 615.224 -105.507 83.9104 -100.579 586.006 -10.2318 135.138 -11.537 -1169.21 ENERGY: 3487400 6447.6148 12284.0259 5042.2668 242.5887 -113573.2223 1225.3467 2.2540 0.0000 35389.4736 -52939.6518 310.0606 -88329.1254 -52747.3473 309.4015 -12164.6498 85.0131 454383.9613 5.2600 10.6738 SMD 3487500 -18.0256 -9.70173 -29.5461 0 -0 3.41069 PRESSURE: 3487500 -11802.8 48.8065 45.1647 48.8065 -11695 -378.701 70.2621 -394.05 -14061.5 GPRESSURE: 3487500 479.111 55.9061 6.65273 48.2688 576.802 -171.358 84.1277 34.1867 -1686.35 PRESSAVG: 3487500 685.697 38.6332 87.4288 38.6332 565.352 -69.5139 107.458 -83.6122 -1241.41 GPRESSAVG: 3487500 685.775 40.187 85.5139 37.6711 569.888 -69.0262 104.777 -70.4426 -1241.58 ENERGY: 3487500 6478.5162 12268.2520 5066.3331 248.9900 -113321.4344 1067.3873 2.1584 0.0000 35301.1711 -52888.6264 309.2869 -88189.7975 -52698.8301 309.6477 -12519.7636 -210.1447 454993.0816 3.2129 4.6928 SMD 3487600 -17.788 -9.77102 -28.8316 0 0 -46.3024 PRESSURE: 3487600 -11479.1 13.9548 -109.416 13.9548 -11593 -361.52 -85.2456 -357.07 -14407.4 GPRESSURE: 3487600 910.769 110.509 -119.25 102.56 815.355 -162.843 195.517 -136.07 -1790.35 PRESSAVG: 3487600 700.982 46.8183 86.124 46.8183 565.816 -71.9295 110.418 -77.3707 -1346.32 GPRESSAVG: 3487600 692.573 52.6982 89.7587 51.7546 560.745 -70.5938 103.99 -82.6871 -1338.66 ENERGY: 3487600 6442.6440 12327.9789 5082.8778 258.1491 -113448.6848 1225.1669 2.2354 0.0000 35195.7320 -52913.9007 308.3631 -88109.6327 -52734.1890 310.1990 -12493.1481 -21.4086 454479.0766 -26.5084 -28.4469 SMD 3487700 -17.6474 -10.0569 -29.3886 0 0 -7.67114 PRESSURE: 3487700 -11950.1 -242.388 19.2381 -242.388 -12412.9 -8.70638 39.9313 -13.723 -13321.1 GPRESSURE: 3487700 587.621 14.8166 225.783 93.8138 188.966 267.677 213.935 -93.1013 -1321.94 PRESSAVG: 3487700 700.837 -72.0204 15.688 -72.0204 510.655 -135.222 35.4178 -134.268 -1211.53 GPRESSAVG: 3487700 711.354 -62.3166 10.1015 -72.0493 511.127 -129.303 48.3386 -140.431 -1226.31 ENERGY: 3487700 6612.6982 12323.4613 5018.4976 248.4236 -113361.4324 1057.1150 2.5946 0.0000 35147.6483 -52950.9937 307.9418 -88098.6420 -52771.1582 310.2670 -12561.3774 -181.7853 454562.1456 -0.0140 -1.2761 SMD 3487800 -17.4264 -9.67004 -29.6769 0 -0 12.2911 PRESSURE: 3487800 -11756.3 -38.7229 39.1745 -38.7229 -11555.1 -69.6586 59.7628 -83.2981 -13914.9 GPRESSURE: 3487800 619.085 -109.576 -71.0001 -81.425 633.464 27.4839 141.483 2.51722 -1721.49 PRESSAVG: 3487800 674.779 -50.1314 -8.82558 -50.1314 548.602 23.9605 9.97914 14.0596 -1182.29 GPRESSAVG: 3487800 662.298 -61.021 -7.5639 -56.6331 554.889 11.0288 3.56217 13.8905 -1189.17 ENERGY: 3487800 6534.8362 12111.2858 5026.3211 264.4001 -113411.3454 1166.2195 3.3849 0.0000 35323.1421 -52981.7557 309.4794 -88304.8977 -52796.1103 309.6590 -12408.7837 -156.3127 454612.8243 13.6984 9.3400 SMD 3487900 -17.5198 -9.53817 -29.6935 0 -0 13.3721 PRESSURE: 3487900 -11509.2 104.719 268.324 104.719 -11453.5 -153.592 303.349 -171.57 -13096.1 GPRESSURE: 3487900 782.322 -42.6308 280.064 194.552 683.198 155.061 211.106 -105.304 -764.153 PRESSAVG: 3487900 621.446 20.5402 41.6413 20.5402 574.119 -66.2435 73.5008 -81.1545 -1263.3 GPRESSAVG: 3487900 611.609 20.7008 50.6422 12.7162 565.547 -61.7397 67.3579 -81.5412 -1249.93 ENERGY: 3487900 6471.6032 12301.8024 5028.3357 258.1862 -113468.4126 1209.2653 4.4364 0.0000 35185.5237 -53009.2596 308.2737 -88194.7833 -52827.7537 309.5030 -12019.5741 233.7887 455433.1978 -22.5768 -24.2562 SMD 3488000 -17.4429 -9.56285 -30.1183 0 -0 42.8227 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3488000 -12286.6 -75.21 -73.7106 -75.21 -11802.8 -403.865 -49.2809 -421.734 -13917.1 GPRESSURE: 3488000 -71.4515 -66.9311 54.2178 -4.93832 309.505 -322.326 -36.2697 -354.62 -1799.35 PRESSAVG: 3488000 569.536 -37.2413 39.2513 -37.2413 577.376 -184.958 67.5852 -202.343 -1153.72 GPRESSAVG: 3488000 575.63 -34.4648 42.3464 -32.9728 575.892 -184.328 67.7313 -197.905 -1153.14 TIMING: 3488000 CPU: 81175.1, 0.0233886/step Wall: 81175.1, 0.0233886/step, 16.3201 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3488000 6501.1612 12337.8994 5003.9902 261.3810 -113438.7083 1086.8232 1.9231 0.0000 35257.8722 -52987.6579 308.9075 -88245.5301 -52797.0944 309.1097 -12668.8533 -520.4320 456006.6203 -2.2683 -0.5386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3488000 WRITING COORDINATES TO DCD FILE AT STEP 3488000 WRITING COORDINATES TO RESTART FILE AT STEP 3488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3488000 FINISHED WRITING RESTART VELOCITIES SMD 3488100 -16.8846 -9.36342 -29.6839 0 -0 12.5668 PRESSURE: 3488100 -11214.5 -217.142 181.401 -217.142 -11373.6 16.5614 190.46 0.883832 -12987 GPRESSURE: 3488100 841.855 -231.685 22.5101 -134.905 632.725 -72.0922 186.046 -81.6841 -751.643 PRESSAVG: 3488100 651.931 48.4205 82.3768 48.4205 513.749 -48.81 97.3263 -63.6977 -1157.84 GPRESSAVG: 3488100 654.652 51.8777 86.5066 52.4467 513.657 -50.8566 100.747 -64.1092 -1161.75 ENERGY: 3488100 6513.4896 12332.4546 4988.2447 253.2674 -113691.3581 1342.8849 1.2123 0.0000 35315.3682 -52944.4364 309.4113 -88259.8046 -52759.8369 310.0243 -11858.3688 240.9791 454658.6327 2.6134 2.1877 SMD 3488200 -17.0179 -9.0977 -29.2597 0 0 -16.9708 PRESSURE: 3488200 -11831.9 -35.9758 503.798 -35.9758 -11486.5 8.55222 520.319 -8.87883 -13317.8 GPRESSURE: 3488200 275.551 37.9979 311.981 140.48 570.205 101.34 362.158 87.2037 -998.873 PRESSAVG: 3488200 582.735 46.3999 102.723 46.3999 542.08 25.7276 117.848 11.1434 -1173.04 GPRESSAVG: 3488200 588.096 38.9292 92.3611 55.3443 543.389 24.7831 120.588 8.29361 -1168.58 ENERGY: 3488200 6460.2577 12388.8017 5086.2895 257.7350 -113638.6478 1292.1218 1.0299 0.0000 35253.2328 -52899.1793 308.8669 -88152.4121 -52711.0748 310.2479 -12212.0544 -51.0392 454515.3677 -16.0748 -12.3648 LDB: ============= START OF LOAD BALANCING ============== 81224.2 LDB: ============== END OF LOAD BALANCING =============== 81224.2 SMD 3488300 -17.2156 -9.33621 -29.1618 0 0 -23.8425 PRESSURE: 3488300 -12198.6 -260.942 109.687 -260.942 -11916.9 -145.529 128.602 -153.94 -13195.9 GPRESSURE: 3488300 255.451 17.7373 216.107 -94.1667 182.746 62.4221 299.65 -2.6505 -1346.81 PRESSAVG: 3488300 620.012 57.66 125.441 57.66 594.178 58.457 145.182 44.7986 -1206.47 GPRESSAVG: 3488300 619.579 61.0643 127.951 51.7237 594.604 57.5065 154.146 47.4435 -1201.38 ENERGY: 3488300 6533.5872 12146.2699 5015.7393 264.1239 -113253.3799 1057.9724 0.8915 0.0000 35291.5637 -52943.2320 309.2027 -88234.7956 -52754.5120 310.1991 -12437.1194 -302.8704 454809.7063 2.5727 4.2688 LDB: ============= START OF LOAD BALANCING ============== 81226.5 LDB: TIME 81226.5 LOAD: AVG 1.53423 MAX 1.58728 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25281 LDB: TIME 81226.5 LOAD: AVG 1.53423 MAX 1.58728 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25281 LDB: ============== END OF LOAD BALANCING =============== 81226.5 SMD 3488400 -17.307 -9.06802 -29.1877 0 0 -22.1139 PRESSURE: 3488400 -11364.3 -104.317 185.863 -104.317 -12011.7 -149.324 207.292 -152.292 -13451.4 GPRESSURE: 3488400 1116.36 148.255 74.038 -51.5431 443.554 45.5109 393.174 129.16 -1227.31 PRESSAVG: 3488400 769.19 12.5482 180.042 12.5482 413.704 -4.2077 199.625 -7.12545 -1119.17 GPRESSAVG: 3488400 767.547 17.4491 170.853 -4.80842 405.323 -0.526822 191.271 -14.4331 -1127.25 ENERGY: 3488400 6440.0489 12360.6355 5022.4870 234.1798 -113371.7499 1089.3046 0.9760 0.0000 35345.8014 -52878.3168 309.6779 -88224.1181 -52695.4681 309.7115 -12275.7982 110.8667 453938.2964 21.2405 15.2076 SMD 3488500 -17.4274 -9.23091 -29.0813 0 0 -29.5754 PRESSURE: 3488500 -11264.9 -90.019 389.984 -90.019 -12102.2 164.619 414.277 167.268 -13828.6 GPRESSURE: 3488500 949.93 126.082 342.122 192.011 407.002 79.3438 210.455 216.605 -1587.57 PRESSAVG: 3488500 824.792 70.7147 187.719 70.7147 340.417 16.9445 212.173 15.4687 -1174.97 GPRESSAVG: 3488500 823.642 75.7315 185.679 80.9728 353.776 14.4861 217.928 15.6849 -1177.7 ENERGY: 3488500 6564.0798 12317.6820 5057.3369 254.6259 -113446.8090 1054.1082 0.9893 0.0000 35378.1374 -52819.8495 309.9612 -88197.9869 -52634.5631 310.3780 -12398.5788 -76.8793 455386.1545 -3.2532 -0.0952 SMD 3488600 -17.3938 -9.21555 -29.2818 0 0 -15.7183 PRESSURE: 3488600 -11365.4 83.8451 536.539 83.8451 -11792.3 -188.641 564.686 -189.049 -14081.1 GPRESSURE: 3488600 479.178 -1.44739 338.022 96.9293 387.475 -82.8066 371.349 -76.9278 -1995.55 PRESSAVG: 3488600 853.435 25.7877 201.338 25.7877 427.349 -37.6144 224.53 -38.8076 -1253.07 GPRESSAVG: 3488600 851.186 14.6681 208.009 22.9602 425.598 -32.4697 213.196 -36.8579 -1257.4 ENERGY: 3488600 6467.4898 12272.7743 5059.0959 252.3597 -113156.0186 901.3345 1.5569 0.0000 35323.7082 -52877.6993 309.4844 -88201.4075 -52683.0171 310.6774 -12412.9159 -376.2995 456059.2420 9.2378 6.4596 SMD 3488700 -17.3619 -9.07742 -29.5072 0 0 -0.12558 PRESSURE: 3488700 -11348 169.068 -9.80911 169.068 -12038.1 -261.543 19.9381 -270.029 -13174.6 GPRESSURE: 3488700 827.108 167.295 69.1661 88.7879 432.261 -207.143 8.26439 -181.431 -916.342 PRESSAVG: 3488700 785.566 30.0016 23.9988 30.0016 554.653 -141.679 52.2711 -148.655 -1376.1 GPRESSAVG: 3488700 788.959 36.9191 34.3075 22.256 555.545 -135.277 50.8069 -146.125 -1371.14 ENERGY: 3488700 6540.3926 12328.4256 5044.9207 263.0799 -113636.4637 1173.9544 2.1097 0.0000 35398.1680 -52885.4128 310.1367 -88283.5809 -52704.8153 309.9375 -12186.9101 114.3425 454586.3542 -11.9606 -8.8788 SMD 3488800 -17.6779 -9.14382 -29.6769 0 -0 11.5927 PRESSURE: 3488800 -11640.2 200.322 -319.084 200.322 -12004.6 12.3833 -292.504 7.38712 -12943.3 GPRESSURE: 3488800 676.476 45.5863 -200.319 51.1086 419.131 -26.0372 -127.541 69.2653 -797.56 PRESSAVG: 3488800 760.501 32.9711 -4.11871 32.9711 404.576 -24.4833 25.0939 -31.7073 -1237.89 GPRESSAVG: 3488800 760.124 36.8163 -7.38651 40.4606 405.423 -33.6663 34.7592 -35.3191 -1243.88 ENERGY: 3488800 6408.5857 12324.6629 5039.0728 241.1657 -113730.8439 1366.5068 1.4953 0.0000 35432.8754 -52916.4791 310.4408 -88349.3546 -52728.0952 310.3726 -12196.0257 99.3489 454620.5999 -24.2693 -26.1097 SMD 3488900 -17.7149 -9.32989 -29.3476 0 0 -11.3527 PRESSURE: 3488900 -11058.2 334.91 211.555 334.91 -11614 264.853 243.791 265.186 -13088.1 GPRESSURE: 3488900 860.711 301.552 240.586 308.8 421.4 266.296 422.086 162.501 -1206.24 PRESSAVG: 3488900 728.781 45.503 40.8978 45.503 514.384 -71.2785 70.3397 -73.8595 -1223.05 GPRESSAVG: 3488900 723.388 40.2099 35.6101 52.4726 510.373 -63.442 73.8608 -75.2825 -1222.51 ENERGY: 3488900 6360.7228 12328.1919 5087.5960 279.5082 -113379.9660 1148.8732 1.9233 0.0000 35249.5795 -52923.5710 308.8349 -88173.1505 -52729.5212 310.3040 -11920.1175 25.2901 455091.7159 6.7066 3.7504 SMD 3489000 -18.0147 -9.4419 -29.1727 0 0 -23.5728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3489000 -11455.8 -82.0491 160.837 -82.0491 -12114.6 -354.6 196.643 -361.977 -13322.6 GPRESSURE: 3489000 811.395 46.4157 337.44 -30.393 128.374 -344.568 330.163 -315.338 -1560.4 PRESSAVG: 3489000 709.875 84.2846 -2.7352 84.2846 381.455 34.2886 31.3463 28.9634 -1081.01 GPRESSAVG: 3489000 709.229 81.791 -2.04418 83.8405 383.423 23.7716 26.5221 38.9501 -1070.66 TIMING: 3489000 CPU: 81198.3, 0.023234/step Wall: 81198.3, 0.023234/step, 16.2057 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3489000 6471.2238 12217.6928 5072.5658 246.5797 -113300.9214 1074.4669 2.1632 0.0000 35333.5930 -52882.6361 309.5710 -88216.2291 -52702.3143 309.6152 -12297.6613 -206.8764 456575.0598 3.4397 7.3295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3489000 WRITING COORDINATES TO DCD FILE AT STEP 3489000 WRITING COORDINATES TO RESTART FILE AT STEP 3489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3489000 FINISHED WRITING RESTART VELOCITIES SMD 3489100 -18.0917 -9.59862 -29.7007 0 -0 13.0383 PRESSURE: 3489100 -11869.4 -278.546 104.471 -278.546 -12231.5 -4.43688 125.054 -18.5933 -13103.9 GPRESSURE: 3489100 468.058 -141.115 -4.82695 31.2325 -109.137 57.4566 260.393 -55.4102 -1223.86 PRESSAVG: 3489100 740.592 33.3134 30.7175 33.3134 478.213 -114.67 57.9274 -129.07 -1185.61 GPRESSAVG: 3489100 750.392 36.5675 24.0129 29.3824 479.745 -109.583 59.2274 -129.921 -1198.25 ENERGY: 3489100 6493.8924 12387.1464 5010.8269 249.4122 -113442.3732 1111.6857 1.6011 0.0000 35251.4376 -52936.3709 308.8512 -88187.8085 -52752.7200 310.4471 -12401.5862 -288.3142 455387.8931 11.0638 10.6300 SMD 3489200 -17.7596 -9.24096 -29.0435 0 0 -32.6925 PRESSURE: 3489200 -11331.7 123.753 239.088 123.753 -11469.5 313.053 259.666 302.623 -12977.6 GPRESSURE: 3489200 972.664 51.3281 115.051 66.0939 500.913 310.631 141.534 309.908 -875.28 PRESSAVG: 3489200 640.566 100.834 -22.4578 100.834 408.109 -28.5604 2.04441 -38.095 -1036.78 GPRESSAVG: 3489200 644.036 94.6461 -8.72535 104.023 402.994 -38.9115 -2.68317 -39.5873 -1031.49 ENERGY: 3489200 6431.5052 12252.3277 5057.8933 253.3430 -113691.0320 1396.3416 2.3302 0.0000 35291.3185 -53005.9725 309.2006 -88297.2910 -52818.9281 309.3116 -11926.2713 199.4323 455828.7407 3.9665 5.1791 SMD 3489300 -18.3251 -9.17091 -28.9782 0 0 -37.2942 PRESSURE: 3489300 -11686.7 -5.81055 14.4013 -5.81055 -11924.8 185.715 36.7894 177.904 -14110.3 GPRESSURE: 3489300 400.389 -15.3711 41.7211 77.9037 152.351 292.141 46.5079 154.546 -1554.55 PRESSAVG: 3489300 586.852 103.564 151.051 103.564 560.188 1.01659 174.318 -9.90751 -1215.06 GPRESSAVG: 3489300 578.005 104.895 137.71 101.787 558.777 13.0276 171.108 -17.8901 -1201.71 ENERGY: 3489300 6521.3586 12221.4690 5070.4483 257.1748 -113494.2974 1216.3595 2.1577 0.0000 35130.0861 -53075.2436 307.7880 -88205.3297 -52883.9464 308.9808 -12573.9351 -333.9368 457735.5190 -22.6731 -21.6425 SMD 3489400 -18.3818 -9.50056 -29.3551 0 0 -11.1796 PRESSURE: 3489400 -11427.1 45.9162 -68.9334 45.9162 -11688.6 -263.537 -47.7837 -272.958 -13708.7 GPRESSURE: 3489400 1181.37 181.209 -54.9168 20.9597 669.15 -150.282 26.7348 -119.908 -1441.24 PRESSAVG: 3489400 619.882 2.46406 51.0422 2.46406 524.339 -84.82 74.2316 -96.7693 -1220.74 GPRESSAVG: 3489400 623.096 7.74578 64.0479 8.76088 530.609 -88.3022 84.8217 -90.3363 -1231.62 ENERGY: 3489400 6388.5709 12145.5762 5001.7892 240.1070 -113505.7331 1426.9957 1.3530 0.0000 35306.9034 -52994.4377 309.3371 -88301.3411 -52798.3567 308.8801 -12274.8081 136.4281 457080.0263 -25.5069 -25.9715 SMD 3489500 -17.9995 -9.90878 -29.177 0 0 -23.6239 PRESSURE: 3489500 -12143 -222.307 262.548 -222.307 -11897.2 -339.728 278.993 -351.345 -13418.9 GPRESSURE: 3489500 365.991 -112.168 77.719 7.38215 237.697 -344.714 265.582 -276.114 -1228.16 PRESSAVG: 3489500 706.231 -46.9569 21.7941 -46.9569 534.532 -139.364 38.8193 -148.754 -1213.2 GPRESSAVG: 3489500 709.976 -50.1234 11.5674 -53.2723 530.185 -139.017 34.127 -157.792 -1216.07 ENERGY: 3489500 6404.9811 12284.1534 5052.0788 262.2996 -113531.8152 1234.7846 1.2966 0.0000 35268.9893 -53023.2318 309.0049 -88292.2211 -52836.3731 309.8767 -12486.3855 -208.1561 457604.0284 9.1870 8.0313 SMD 3489600 -17.9842 -9.45431 -29.268 0 0 -17.3676 PRESSURE: 3489600 -11751.2 26.1404 -49.4668 26.1404 -11650.4 -322.488 -33.8216 -332.738 -13379.9 GPRESSURE: 3489600 523.693 19.0813 -119.318 8.97165 573.926 -378.291 105.543 -292.983 -1114.52 PRESSAVG: 3489600 663.196 73.591 82.2437 73.591 565.033 -22.2828 101.805 -35.4216 -1201.93 GPRESSAVG: 3489600 653.032 68.9167 85.6108 83.7824 559.812 -27.2002 102.994 -29.0314 -1193.45 ENERGY: 3489600 6459.6899 12137.1733 4955.1298 230.4449 -113367.6473 1354.3349 1.5671 0.0000 35184.9117 -53044.3957 308.2683 -88229.3074 -52865.3347 308.8584 -12260.4999 -5.6353 457771.4940 8.7673 6.4647 SMD 3489700 -17.5897 -9.04698 -29.3194 0 0 -13.8675 PRESSURE: 3489700 -11704.7 -33.2478 -80.093 -33.2478 -11279.2 -168.62 -59.9862 -165.539 -13176.3 GPRESSURE: 3489700 633.308 91.2396 -73.1311 -190.631 748.872 -125.362 183.867 -217.567 -1031.92 PRESSAVG: 3489700 693.993 -15.9769 83.5083 -15.9769 586.906 23.9226 103.286 19.8975 -1261.32 GPRESSAVG: 3489700 689.856 -20.0314 85.1907 -14.4995 586.395 36.3878 115.825 16.497 -1266.51 ENERGY: 3489700 6378.9594 12296.3524 4964.2065 248.5482 -113729.4728 1558.4686 1.0134 0.0000 35166.0192 -53115.9049 308.1028 -88281.9242 -52929.0502 307.9937 -12053.4148 116.7517 456885.8609 6.5258 3.2474 SMD 3489800 -17.667 -9.9302 -29.6034 0 -0 5.79165 PRESSURE: 3489800 -11760.6 118.065 344.493 118.065 -11705.4 -235.86 362.975 -232.427 -13159.3 GPRESSURE: 3489800 637.8 233.226 253.587 28.3265 656.224 -226.197 182.872 -215.122 -1116.39 PRESSAVG: 3489800 604.295 5.69327 84.6891 5.69327 545.922 7.7981 109.037 13.818 -1184.96 GPRESSAVG: 3489800 612.256 19.6185 86.9419 0.0556342 549.366 1.15685 95.4177 23.1083 -1188.65 ENERGY: 3489800 6476.7661 12176.1701 5035.4940 265.6498 -113437.6687 1201.5320 1.0043 0.0000 35173.9598 -53107.0926 308.1724 -88281.0525 -52924.5869 308.8870 -12208.4450 59.2099 458243.4644 -11.5808 -9.0086 SMD 3489900 -17.7706 -10.3253 -29.6141 0 -0 6.47126 PRESSURE: 3489900 -11217 -60.8686 496.536 -60.8686 -11763.8 29.5068 512.888 35.2441 -13161.4 GPRESSURE: 3489900 697.555 53.7784 371.495 -30.1879 483.09 44.7015 264.589 -27.2028 -887.242 PRESSAVG: 3489900 667.843 -20.4104 202.323 -20.4104 506.759 -28.5377 218.761 -20.8374 -1200.47 GPRESSAVG: 3489900 663.92 -19.9329 194.112 -12.6893 511.714 -40.5044 218.835 -18.3849 -1200.47 ENERGY: 3489900 6428.0164 12108.2612 4994.4179 260.1393 -113537.6388 1376.4187 2.2563 0.0000 35270.4559 -53097.6730 309.0178 -88368.1289 -52908.2816 308.8724 -12047.3670 97.8008 456798.5855 -8.6231 -8.2774 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3490000 -17.9653 -9.7572 -29.3372 0 0 -12.8379 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3490000 -11686.6 -176.872 309.245 -176.872 -11877 -342.524 310.534 -339.495 -13588.2 GPRESSURE: 3490000 437.853 -13.6756 329.83 -53.5097 435.403 -222.028 196.623 -225.918 -1568.82 PRESSAVG: 3490000 718.922 111.619 209.213 111.619 515.256 18.1532 217.133 23.4111 -1160.03 GPRESSAVG: 3490000 711.041 110.396 216.033 97.4648 517.502 21.3621 220.611 15.3708 -1158.29 TIMING: 3490000 CPU: 81221.6, 0.0232911/step Wall: 81221.6, 0.0232911/step, 16.2391 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490000 6444.2670 12235.9667 5052.9985 247.1551 -113662.8871 1252.0438 1.4652 0.0000 35437.5959 -52991.3949 310.4822 -88428.9908 -52804.3775 309.7709 -12383.9363 -231.8556 457427.0215 24.7150 23.4185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3490000 WRITING COORDINATES TO DCD FILE AT STEP 3490000 WRITING COORDINATES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART VELOCITIES SMD 3490100 -17.9988 -9.30987 -29.0789 0 0 -30.8522 PRESSURE: 3490100 -11613.5 -50.3235 80.3423 -50.3235 -11282.7 -218.221 81.2319 -214.959 -12725.1 GPRESSURE: 3490100 508.46 394.929 198.166 284.547 585.255 12.6412 220.108 -88.7741 -763.994 PRESSAVG: 3490100 537.215 116.049 203.743 116.049 618.152 -32.4262 202.571 -25.7065 -1202.94 GPRESSAVG: 3490100 549.821 122.871 200.272 126.68 611.017 -20.4975 200.794 -23.5954 -1200.31 ENERGY: 3490100 6369.0750 12373.0142 5045.4234 232.6675 -113723.7438 1499.6939 2.1606 0.0000 35243.2892 -52958.4200 308.7798 -88201.7092 -52764.2592 309.6583 -11873.7726 109.9069 456577.9351 -15.8590 -13.1556 SMD 3490200 -17.7737 -9.27507 -28.747 0 0 -53.9829 PRESSURE: 3490200 -12015.5 -95.6038 -61.3472 -95.6038 -11742.1 -100.418 -58.2618 -102.785 -13831.7 GPRESSURE: 3490200 252.621 27.3686 6.29653 -41.6836 151.638 -98.636 10.7668 -1.78393 -1763.97 PRESSAVG: 3490200 626.291 107.325 187.404 107.325 531.72 -38.0331 193.81 -35.6767 -1164.6 GPRESSAVG: 3490200 632.572 94.3683 200.858 97.4629 535.032 -54.3285 190.127 -35.8801 -1169.84 ENERGY: 3490200 6500.4155 12243.9189 5064.5289 226.0952 -113563.6939 1319.2867 1.6419 0.0000 35228.8863 -52978.9205 308.6536 -88207.8068 -52788.8108 309.8214 -12529.7487 -453.2369 456767.9004 -2.1962 -0.7462 SMD 3490300 -17.9939 -9.50633 -28.7537 0 0 -53.5913 PRESSURE: 3490300 -10873.2 -5.68635 227.092 -5.68635 -11296.9 82.9071 245.956 73.3692 -13540.9 GPRESSURE: 3490300 1110.01 165.616 15.8758 153.948 625.826 -11.1152 246.45 166.315 -1274.22 PRESSAVG: 3490300 698.442 146.161 131.237 146.161 485.871 -123.664 141.829 -130.618 -1204.25 GPRESSAVG: 3490300 677.742 147.728 114.53 143.368 489.272 -108.79 150.107 -142.156 -1199.52 ENERGY: 3490300 6464.2427 12250.7767 4994.0319 249.4146 -113587.6752 1409.7011 2.2973 0.0000 35354.5117 -52862.6993 309.7542 -88217.2110 -52679.1664 309.9947 -11903.7038 153.8692 457136.8021 -6.6466 -10.8351 SMD 3490400 -17.8681 -9.93434 -29.4344 0 0 -6.36518 PRESSURE: 3490400 -10970.8 103.841 340.201 103.841 -10810.3 -583.304 353.293 -604.323 -12613.4 GPRESSURE: 3490400 882.62 237.697 213.743 150.038 917.983 -185.335 276.791 -281.836 -666.811 PRESSAVG: 3490400 659.542 56.7932 239.945 56.7932 456.18 -130.493 260.202 -141.806 -1134.14 GPRESSAVG: 3490400 664.036 64.2441 244.721 55.2096 447.715 -132.799 247.779 -125.028 -1131.65 ENERGY: 3490400 6397.8377 12295.7247 5031.2765 281.9343 -113362.8819 1323.1243 2.3916 0.0000 35200.8747 -52829.7181 308.4082 -88030.5927 -52642.4001 309.7568 -11464.8490 377.9307 457250.3207 -6.1391 -6.6341 SMD 3490500 -17.869 -9.62549 -29.7751 0 -0 17.2378 PRESSURE: 3490500 -11622.9 285.944 320.105 285.944 -11526.4 -157.735 337.076 -175.862 -13924.4 GPRESSURE: 3490500 336.308 169.218 246.225 85.2234 559.142 25.984 152.397 -102.016 -1829.68 PRESSAVG: 3490500 568.04 95.3296 201.647 95.3296 578.21 -171.107 216.754 -190.627 -1117.37 GPRESSAVG: 3490500 579.938 85.1967 196.211 104.902 580.084 -165.218 225.35 -209.392 -1121.65 ENERGY: 3490500 6420.3499 12228.9949 5033.7987 247.4310 -113489.1116 1238.7556 1.7509 0.0000 35399.3342 -52918.6964 310.1469 -88318.0305 -52722.9307 309.7055 -12357.9007 -311.4091 457057.6371 9.6253 12.7914 SMD 3490600 -17.6478 -9.41043 -29.0243 0 0 -34.9956 PRESSURE: 3490600 -11554.8 -121.064 60.5741 -121.064 -11688.7 -191.637 79.5441 -194.697 -13743.6 GPRESSURE: 3490600 477.197 -137.972 -12.5487 -219.769 560.238 -58.9463 175.144 10.9681 -1389.97 PRESSAVG: 3490600 685.578 69.6426 234.867 69.6426 448.581 -49.6173 252.924 -61.3832 -1092.37 GPRESSAVG: 3490600 678.325 80.2483 239.405 59.9325 455.995 -66.4434 246.755 -54.3574 -1088.25 ENERGY: 3490600 6454.2748 12257.2855 4907.6485 248.0037 -113267.8769 1137.3269 1.3939 0.0000 35320.8197 -52941.1239 309.4591 -88261.9435 -52745.9784 309.9765 -12329.0499 -117.5106 457036.1284 13.9297 15.3582 SMD 3490700 -17.6049 -9.40226 -28.9655 0 0 -39.148 PRESSURE: 3490700 -11310 141.574 -163.389 141.574 -11377.4 -580.869 -145.699 -570.624 -13219.1 GPRESSURE: 3490700 729.345 -37.4132 -126.472 136.193 759.786 -335.977 -7.39509 -212.164 -885.363 PRESSAVG: 3490700 693.257 40.4115 81.6275 40.4115 588.375 -125.777 100.054 -118.451 -1290.45 GPRESSAVG: 3490700 693.555 43.3663 86.0023 40.753 591.512 -117.384 109.909 -106.965 -1293.16 ENERGY: 3490700 6443.1366 12319.0771 4983.2793 257.0434 -113547.0756 1237.7171 2.1705 0.0000 35331.1849 -52973.4667 309.5499 -88304.6516 -52788.6793 310.0376 -11968.8296 201.2560 455928.9763 -2.9378 -2.6988 SMD 3490800 -17.4193 -9.58568 -29.3473 0 0 -12.6948 PRESSURE: 3490800 -11652.9 131.678 386.227 131.678 -11963.4 -357.073 393.977 -356.797 -13297.8 GPRESSURE: 3490800 482.582 393.352 247.045 240.012 357.072 -178.701 296.106 -95.4551 -1014.48 PRESSAVG: 3490800 758.38 56.9017 171.55 56.9017 557.417 -27.7573 188.173 -20.6535 -1250.81 GPRESSAVG: 3490800 756.704 53.0292 165.336 65.0164 552.427 -27.4851 181.81 -30.7938 -1251.31 ENERGY: 3490800 6443.3696 12360.2759 4974.8215 259.6134 -113331.2930 1068.2248 2.1439 0.0000 35295.6027 -52927.2412 309.2381 -88222.8439 -52732.0558 309.9142 -12304.7050 -58.2761 455749.6692 21.6611 19.2747 SMD 3490900 -17.5496 -9.91555 -29.7071 0 -0 12.2357 PRESSURE: 3490900 -11876 70.8371 360.282 70.8371 -11801.5 -419.288 365.765 -424.976 -13322.2 GPRESSURE: 3490900 492.03 175.792 150.143 206.489 773.246 -286.29 221.313 -388.54 -893.684 PRESSAVG: 3490900 762.545 -34.2054 161.709 -34.2054 452.138 -99.4724 169.775 -102.881 -1222.63 GPRESSAVG: 3490900 768.39 -33.9251 152.191 -41.2705 451.849 -106.483 163.808 -96.8614 -1226.67 ENERGY: 3490900 6575.2007 12246.4046 4938.6557 245.0140 -113347.8842 1126.4374 1.0781 0.0000 35190.2163 -53024.8774 308.3148 -88215.0937 -52838.9668 309.4371 -12333.2522 123.8642 454378.5109 -2.6498 -2.1445 SMD 3491000 -17.7345 -10.0979 -29.4801 0 0 -3.60757 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3491000 -11578.1 -5.73486 352.98 -5.73486 -11649.5 221.948 357.2 226.196 -13562.4 GPRESSURE: 3491000 806.966 157.634 210.044 133.686 765.733 114.642 372.72 53.2103 -1269.71 PRESSAVG: 3491000 698.953 19.7468 146.698 19.7468 492.003 5.22348 148.221 5.19943 -1256.87 GPRESSAVG: 3491000 694.225 8.49881 155.539 33.3468 488.53 2.97087 154.769 -3.3092 -1255.72 TIMING: 3491000 CPU: 81245, 0.0233561/step Wall: 81245, 0.0233561/step, 16.2779 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3491000 6411.5103 12262.8378 4988.8383 233.9077 -113226.5037 1129.7945 0.3711 0.0000 35142.2630 -53056.9810 307.8947 -88199.2440 -52866.8840 309.0204 -12263.3700 100.9976 454883.3275 -21.9720 -24.3212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3491000 WRITING COORDINATES TO DCD FILE AT STEP 3491000 WRITING COORDINATES TO RESTART FILE AT STEP 3491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3491000 FINISHED WRITING RESTART VELOCITIES SMD 3491100 -17.5544 -9.86084 -29.053 0 0 -33.3491 PRESSURE: 3491100 -11692.4 -328.17 -1.69372 -328.17 -11339.8 313.749 2.28253 317.066 -13129.6 GPRESSURE: 3491100 673.162 -54.2818 -57.7852 -11.8132 688.425 133.287 -92.8317 111.033 -803.225 PRESSAVG: 3491100 741.279 -49.9366 196.533 -49.9366 435.744 -21.7584 204.64 -18.4995 -1252.3 GPRESSAVG: 3491100 743.876 -42.0054 202.285 -58.2436 430.017 -22.145 200.579 -27.843 -1252.19 ENERGY: 3491100 6524.8001 12449.4668 4979.6080 240.6200 -113643.8509 1282.6123 0.2495 0.0000 35156.9925 -53009.5017 308.0237 -88166.4942 -52827.4442 309.1100 -12053.9517 186.1210 455224.5323 -25.0915 -26.0991 SMD 3491200 -17.0067 -9.81597 -29.0746 0 0 -31.9187 PRESSURE: 3491200 -11940.9 -28.0086 273.941 -28.0086 -12241.4 68.8558 273.296 64.9836 -13436.3 GPRESSURE: 3491200 382.226 -63.7197 172.168 -85.1894 199.009 94.4098 294.385 -1.70752 -1352.99 PRESSAVG: 3491200 746.618 9.28467 51.4965 9.28467 490.202 14.6185 58.2079 19.0488 -1249.92 GPRESSAVG: 3491200 741.089 2.78584 48.4969 13.1353 499.49 32.6537 65.5745 20.3245 -1247.51 ENERGY: 3491200 6533.8610 12153.3008 5042.2863 237.5307 -113919.6588 1466.1508 0.4265 0.0000 35484.1800 -53001.9226 310.8903 -88486.1027 -52804.3103 309.1946 -12539.5148 -257.2507 454953.7382 -4.3661 -2.3111 SMD 3491300 -17.4298 -9.61979 -29.2665 0 0 -18.6525 PRESSURE: 3491300 -10982.7 -147.405 -80.1824 -147.405 -11625.8 -176.848 -81.1505 -187.757 -12681.9 GPRESSURE: 3491300 1274.73 -206.728 -34.6239 -41.495 575.81 100.483 124.741 -220.574 -862.686 PRESSAVG: 3491300 730.657 77.7098 79.5112 77.7098 452.71 -132.167 81.8251 -140.655 -1136.31 GPRESSAVG: 3491300 736.541 84.516 77.4347 76.4138 449.555 -149.568 81.5825 -121.124 -1141.56 ENERGY: 3491300 6442.9250 12271.9598 4994.9419 248.6750 -113637.6542 1362.6585 0.8918 0.0000 35383.2083 -52932.3940 310.0057 -88315.6023 -52737.8789 309.6588 -11763.4737 329.2854 455347.1290 15.6849 14.8458 SMD 3491400 -18.1483 -9.14106 -28.6738 0 0 -59.9059 PRESSURE: 3491400 -11426.5 -100.444 -307.948 -100.444 -11616.5 -152.242 -287.317 -166.034 -13336.6 GPRESSURE: 3491400 814.843 79.6397 -60.6815 7.04109 778.657 -52.8831 -109.369 -64.6748 -1129.83 PRESSAVG: 3491400 747.992 -23.0801 41.2421 -23.0801 367.751 55.0194 53.6831 44.3689 -1176.63 GPRESSAVG: 3491400 748.647 -21.9472 51.2938 -22.1422 367.732 56.0382 54.06 35.7449 -1169.81 ENERGY: 3491400 6517.7117 12286.6225 5043.8209 257.5181 -113631.0687 1328.7635 1.1069 0.0000 35302.4035 -52893.1217 309.2977 -88195.5252 -52704.6694 310.3214 -12126.5428 154.5566 454907.3195 -20.2948 -17.8092 SMD 3491500 -18.442 -8.91128 -28.8997 0 0 -44.2769 PRESSURE: 3491500 -11976.4 70.1808 3.4925 70.1808 -12583.6 -515.321 31.8259 -530.088 -14139.4 GPRESSURE: 3491500 107.543 82.5219 178.874 47.7351 -386.349 -228.693 29.3488 -290.807 -1914.68 PRESSAVG: 3491500 828.501 31.2891 107.552 31.2891 419.765 -88.2041 134.374 -103.747 -1272.44 GPRESSAVG: 3491500 827.261 30.3868 99.922 20.8745 429.321 -80.222 128.648 -109.936 -1270.64 ENERGY: 3491500 6457.3572 12304.1124 5020.9565 222.2945 -113483.0259 1015.3421 1.6718 0.0000 35531.6978 -52929.5937 311.3066 -88461.2914 -52735.9397 310.0086 -12899.8189 -731.1611 455466.0300 -8.0577 -4.6873 SMD 3491600 -18.1885 -9.1103 -29.355 0 0 -12.7181 PRESSURE: 3491600 -11726.6 -332.757 29.8086 -332.757 -11908.3 48.4884 58.9611 34.0086 -13545.8 GPRESSURE: 3491600 633.013 -69.6003 12.2107 -87.2261 363.154 156.799 -33.4229 236.49 -1469 PRESSAVG: 3491600 715.646 -25.1091 -54.9277 -25.1091 524.918 -56.187 -28.2687 -72.7162 -1216.75 GPRESSAVG: 3491600 718.415 -34.0187 -61.8496 -17.8251 514.52 -57.0826 -32.2614 -57.6412 -1222.81 ENERGY: 3491600 6552.5107 12282.4468 5026.3604 260.0640 -113398.4882 1110.5917 1.5294 0.0000 35186.5659 -52978.4191 308.2828 -88164.9850 -52791.3163 310.2995 -12393.5608 -157.6106 455612.9165 7.9394 3.3735 SMD 3491700 -18.0178 -9.15978 -29.7298 0 -0 13.2535 PRESSURE: 3491700 -11683.9 -24.178 -17.8801 -24.178 -11677.4 -188.165 2.39359 -202.333 -13580.8 GPRESSURE: 3491700 574.171 126.801 119.996 -84.5645 637.921 54.687 220.424 -264.493 -1295.3 PRESSAVG: 3491700 732.589 -104.822 19.3319 -104.822 495.619 59.6321 42.7634 46.132 -1218.78 GPRESSAVG: 3491700 722.958 -100.182 33.686 -97.3007 495.049 52.1273 45.9828 36.5562 -1208.33 ENERGY: 3491700 6456.4161 12220.3347 5006.4143 270.9068 -113676.7096 1414.6891 1.2552 0.0000 35284.6021 -53022.0915 309.1417 -88306.6936 -52832.0797 309.1121 -12314.0289 -27.7373 454601.9876 3.1419 3.2247 SMD 3491800 -17.9701 -9.25257 -29.1811 0 0 -24.933 PRESSURE: 3491800 -11349.7 105.944 42.2729 105.944 -11738.8 112.956 59.761 96.1633 -13297.5 GPRESSURE: 3491800 591.439 -48.3482 87.9214 -42.4433 458.439 193.63 63.0816 159.461 -1341.14 PRESSAVG: 3491800 560.644 6.38335 92.9111 6.38335 502.26 -38.8956 115.196 -58.1057 -1078.51 GPRESSAVG: 3491800 574.751 8.92682 94.1256 -4.91087 510.81 -26.7977 123.332 -65.3005 -1081.44 ENERGY: 3491800 6448.1734 12251.0669 5026.8104 254.5724 -113123.9787 784.2714 2.0850 0.0000 35315.3428 -53041.6564 309.4111 -88356.9992 -52857.4747 309.4336 -12128.6928 -97.0889 455075.2756 -5.2025 1.3726 SMD 3491900 -17.9544 -9.40749 -28.9953 0 0 -37.913 PRESSURE: 3491900 -11193.2 96.3972 104.307 96.3972 -11385.8 -383.063 114.175 -401.794 -13041.5 GPRESSURE: 3491900 915.201 -104.594 138.299 -216.497 893.584 -268.858 206.092 -5.32761 -1083.72 PRESSAVG: 3491900 675.343 -64.8832 -1.80626 -64.8832 415.926 -31.6521 12.8834 -48.6082 -1162.06 GPRESSAVG: 3491900 670.352 -74.0568 -7.63517 -60.473 410.571 -22.9233 7.90878 -34.1846 -1175.47 ENERGY: 3491900 6455.9225 12344.8588 4965.4435 254.3201 -113710.3388 1496.5393 1.9273 0.0000 35311.4998 -52879.8273 309.3774 -88191.3271 -52688.6091 309.5946 -11873.5230 241.6880 453407.0391 -23.5974 -31.5152 SMD 3492000 -17.9626 -9.53759 -29.4412 0 0 -7.00325 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3492000 -11491.4 -122.846 93.2881 -122.846 -12111.5 26.9847 102.256 12.6868 -13009.2 GPRESSURE: 3492000 839.273 -157.148 240.542 -148.106 165.074 3.97191 124.776 95.355 -915.131 PRESSAVG: 3492000 771.727 -85.2799 80.9819 -85.2799 424.978 21.9954 89.9537 1.73748 -1203.4 GPRESSAVG: 3492000 768.759 -79.7954 83.4312 -88.0683 429.965 -0.529315 98.1621 1.72784 -1197.16 TIMING: 3492000 CPU: 81268.3, 0.0233369/step Wall: 81268.3, 0.0233369/step, 16.2581 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3492000 6483.0554 12316.7428 5082.8810 254.4881 -113670.8752 1309.4733 0.8378 0.0000 35404.9082 -52818.4886 310.1958 -88223.3967 -52628.2441 310.9675 -12204.0499 29.7388 453978.4086 -2.2307 0.5214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3492000 WRITING COORDINATES TO DCD FILE AT STEP 3492000 WRITING COORDINATES TO RESTART FILE AT STEP 3492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3492000 FINISHED WRITING RESTART VELOCITIES SMD 3492100 -18.095 -9.44859 -29.6898 0 -0 10.1999 PRESSURE: 3492100 -11352.7 -331.062 -194.434 -331.062 -11460 32.3051 -186.097 19.2475 -13473.6 GPRESSURE: 3492100 727.55 -148.248 -263.377 -78.5423 843.455 -216.609 -245.953 -111.574 -1227.93 PRESSAVG: 3492100 763.481 -26.3381 -32.7778 -26.3381 421.489 -36.739 -24.8999 -53.0932 -1188.84 GPRESSAVG: 3492100 764.32 -18.8627 -36.7544 -11.4245 423.795 -35.0966 -30.3831 -67.8135 -1186.74 ENERGY: 3492100 6560.2776 12353.8686 4999.6663 237.7149 -113604.6146 1282.3969 1.0820 0.0000 35295.5367 -52874.0716 309.2375 -88169.6083 -52689.0996 311.2782 -12095.4188 114.3570 454324.8437 -1.2890 0.4587 SMD 3492200 -17.919 -9.27079 -29.5035 0 0 -2.8114 PRESSURE: 3492200 -11596.9 223.278 -57.7471 223.278 -11432.9 212.827 -45.3197 206.727 -13198.1 GPRESSURE: 3492200 1099.25 179.434 -52.3526 244.663 896.753 63.9837 -251.6 155.698 -1027.7 PRESSAVG: 3492200 748.659 -7.28583 -79.9662 -7.28583 479.225 4.31735 -70.133 -6.45723 -1215.41 GPRESSAVG: 3492200 748.477 -24.5246 -70.4217 -16.1849 470.879 7.85799 -64.8594 3.13014 -1215.71 ENERGY: 3492200 6507.2977 12321.3388 4973.1776 242.6703 -113958.8609 1578.5043 1.8921 0.0000 35466.0467 -52867.9334 310.7314 -88333.9801 -52677.7432 310.6626 -12075.9879 322.7656 454558.7658 4.1573 1.2149 LDB: ============= START OF LOAD BALANCING ============== 81317.4 LDB: ============== END OF LOAD BALANCING =============== 81317.4 SMD 3492300 -17.657 -9.29547 -29.1168 0 0 -29.7508 PRESSURE: 3492300 -11328.5 -51.4065 -141.261 -51.4065 -11718 -103.938 -127.161 -117.015 -13034.3 GPRESSURE: 3492300 1035.85 -141.593 -183.457 -0.13813 621.208 -194.455 -81.1468 -122.331 -826.616 PRESSAVG: 3492300 608.57 12.5302 -23.0177 12.5302 415.561 -21.3832 -7.56607 -30.2874 -1126.13 GPRESSAVG: 3492300 614.445 16.3093 -33.5123 12.1869 419.712 -21.3803 -13.0815 -26.8383 -1126.36 ENERGY: 3492300 6541.7144 12382.0377 4971.0822 254.3298 -113735.4036 1526.3583 1.8811 0.0000 35238.8377 -52819.1624 308.7408 -88058.0001 -52630.6841 311.1355 -12026.9219 276.8132 454654.2139 -34.0009 -30.7357 LDB: ============= START OF LOAD BALANCING ============== 81319.8 LDB: TIME 81319.8 LOAD: AVG 1.54353 MAX 1.59757 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26303 LDB: TIME 81319.8 LOAD: AVG 1.54353 MAX 1.59757 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26303 LDB: ============== END OF LOAD BALANCING =============== 81319.8 SMD 3492400 -17.9193 -9.27984 -29.2598 0 0 -19.8882 PRESSURE: 3492400 -11294.5 315.185 -183.062 315.185 -11887.1 37.3441 -168.323 30.3044 -13023.3 GPRESSURE: 3492400 862.183 113.981 46.496 175.404 380.804 54.2726 -182.47 34.6712 -973.573 PRESSAVG: 3492400 776.453 26.3078 -83.9607 26.3078 494.603 48.5228 -69.9747 39.3637 -1140.66 GPRESSAVG: 3492400 773.356 23.1676 -76.7582 24.9688 497.569 52.0906 -71.8612 41.9908 -1144.88 ENERGY: 3492400 6591.6725 12466.2811 5019.8188 236.3764 -113694.5100 1231.2349 1.4774 0.0000 35250.8800 -52896.7688 308.8463 -88147.6488 -52713.0085 310.3851 -12068.2883 89.8047 455695.1984 43.4652 42.0138 SMD 3492500 -17.9233 -9.41431 -29.693 0 -0 10.1448 PRESSURE: 3492500 -12135.4 390.2 -370.937 390.2 -11662.6 -11.1415 -358.243 -14.2659 -13543.8 GPRESSURE: 3492500 142.544 138.941 -290.856 298.504 311.972 153.598 -206.563 -20.8858 -1255.18 PRESSAVG: 3492500 703.82 83.0859 -35.5743 83.0859 543.587 63.0126 -17.695 58.4356 -1262.21 GPRESSAVG: 3492500 695.331 95.6415 -33.6991 84.6784 532.424 59.5509 -18.8371 50.482 -1255.41 ENERGY: 3492500 6464.5085 12322.7529 5035.5259 262.3131 -113404.8892 1248.6792 1.3166 0.0000 35173.8508 -52895.9423 308.1714 -88069.7931 -52707.9854 310.5546 -12447.2714 -266.8891 456465.9383 -4.9330 -9.2179 SMD 3492600 -17.5407 -9.76146 -29.4858 0 0 -4.32051 PRESSURE: 3492600 -11311 444.295 -232.224 444.295 -11544.6 154.512 -218.43 143.204 -13042.4 GPRESSURE: 3492600 740.464 541.961 -87.668 312.905 322.718 309.883 -17.4111 122.911 -1124.49 PRESSAVG: 3492600 690.62 186.707 -41.1379 186.707 486.202 27.8518 -27.4188 22.6516 -1175.17 GPRESSAVG: 3492600 699.167 184.72 -52.6821 176.796 488.81 38.7685 -15.829 20.618 -1179.55 ENERGY: 3492600 6446.1787 12258.6229 4959.3568 245.4185 -113632.7714 1285.7731 0.9198 0.0000 35473.5104 -52962.9911 310.7968 -88436.5016 -52770.8974 309.3707 -11965.9808 -20.4377 457133.3728 0.5515 2.8087 SMD 3492700 -17.3451 -9.89847 -29.1861 0 0 -25.2169 PRESSURE: 3492700 -10671.1 -54.9679 313.813 -54.9679 -11041.7 -130.765 325.751 -147.767 -13238.7 GPRESSURE: 3492700 974.999 297.343 133.274 150.888 879.358 -93.6642 229.208 8.98594 -1284.07 PRESSAVG: 3492700 672.475 152.54 92.3706 152.54 585.683 -148.201 102.31 -163.735 -1222.49 GPRESSAVG: 3492700 675.394 159.44 95.7242 158.376 586.964 -147.023 93.9069 -159.688 -1221.42 ENERGY: 3492700 6450.1964 12279.4825 5009.8635 263.9029 -113518.1701 1383.3257 1.5717 0.0000 35249.3073 -52880.5202 308.8325 -88129.8275 -52695.3774 309.6179 -11650.5092 190.0962 457530.7623 11.8898 13.6466 SMD 3492800 -17.3369 -9.44762 -29.0863 0 0 -32.2195 PRESSURE: 3492800 -11675.7 138.996 39.0976 138.996 -11708.2 29.7856 46.4639 16.5804 -13537.3 GPRESSURE: 3492800 440.437 175.14 -25.7309 271.039 551.539 144.542 -47.1688 54.4466 -1455.37 PRESSAVG: 3492800 719.403 128.554 85.0441 128.554 524.592 -18.6874 93.3197 -38.4396 -1231.12 GPRESSAVG: 3492800 715.584 116.734 81.4317 141.421 527.355 -17.9535 95.3836 -45.471 -1225.92 ENERGY: 3492800 6535.6700 12246.0690 4982.8297 269.2711 -113728.1911 1429.8518 0.6307 0.0000 35382.3672 -52881.5017 309.9983 -88263.8688 -52686.2682 308.9387 -12307.0599 -154.4660 457517.9854 4.2918 5.6740 SMD 3492900 -17.2402 -9.2543 -29.0917 0 0 -31.9084 PRESSURE: 3492900 -11612.3 -76.5564 -334.135 -76.5564 -11766.7 258.394 -326.784 253.62 -12935.5 GPRESSURE: 3492900 808.867 -57.3185 -39.6394 235.924 656.17 332.308 -122.251 229.976 -761.878 PRESSAVG: 3492900 590.665 84.3388 86.5732 84.3388 544.465 -28.3054 95.9191 -38.3931 -1240.14 GPRESSAVG: 3492900 602.147 87.3532 92.4654 69.2729 549.966 -34.6811 92.5037 -37.6235 -1243.11 ENERGY: 3492900 6510.3843 12332.6671 4973.5744 252.4978 -113994.6147 1633.5746 0.7702 0.0000 35329.2521 -52961.8943 309.5329 -88291.1464 -52773.5911 309.6962 -12104.8373 234.3862 456473.1258 -35.0045 -30.3319 SMD 3493000 -17.1489 -9.56684 -29.1811 0 0 -25.7728 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3493000 -11999.9 153.085 -51.2194 153.085 -12072.3 -210.237 -49.6919 -214.66 -13430.4 GPRESSURE: 3493000 235.857 85.4872 277.355 173.555 440.348 -5.41696 83.2066 -60.8273 -1695.54 PRESSAVG: 3493000 669.131 61.003 65.681 61.003 610.169 54.5255 72.4104 50.6449 -1144.28 GPRESSAVG: 3493000 659.727 63.6767 71.2425 73.3329 608.293 56.0122 72.8428 62.7778 -1148.55 TIMING: 3493000 CPU: 81291.8, 0.0234416/step Wall: 81291.8, 0.0234416/step, 16.3245 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3493000 6514.8655 12232.0231 4955.2957 269.2097 -113487.5813 1286.4649 0.2813 0.0000 35349.0756 -52880.3654 309.7066 -88229.4410 -52693.8388 309.5888 -12500.8610 -339.7797 457739.9354 45.0065 39.8248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3493000 WRITING COORDINATES TO DCD FILE AT STEP 3493000 WRITING COORDINATES TO RESTART FILE AT STEP 3493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3493000 FINISHED WRITING RESTART VELOCITIES SMD 3493100 -17.4916 -9.69514 -29.4529 0 0 -6.95426 PRESSURE: 3493100 -11835.9 42.6792 -272.807 42.6792 -11402.4 -161.843 -285.686 -157.899 -13488.4 GPRESSURE: 3493100 562.923 -30.4603 -234.318 40.2109 914.166 51.7662 -107.661 -153.214 -1283.73 PRESSAVG: 3493100 703.864 56.2264 -4.78759 56.2264 516.471 5.7934 -10.785 4.53328 -1235.63 GPRESSAVG: 3493100 707.531 56.4326 -17.265 47.7855 520.522 4.92366 -15.5907 -6.14849 -1240.79 ENERGY: 3493100 6531.0096 12402.3194 5022.3592 251.3538 -113845.8995 1465.1748 0.7279 0.0000 35285.3796 -52887.5754 309.1486 -88172.9549 -52704.0950 309.6931 -12242.2451 64.4525 456322.9019 -5.0980 -4.2471 SMD 3493200 -17.7544 -9.91847 -29.9615 0 -0 28.3093 PRESSURE: 3493200 -11555.6 -74.8427 95.3988 -74.8427 -11754.5 -134.033 73.2344 -126.061 -13262.3 GPRESSURE: 3493200 633.862 -70.6457 301.752 -101.661 458.072 -101.635 177.765 -54.2643 -1208.49 PRESSAVG: 3493200 674.041 50.1174 77.6518 50.1174 626.463 -65.6921 61.2142 -57.0229 -1247.48 GPRESSAVG: 3493200 667.803 45.6927 79.5709 51.8998 620.389 -68.5539 62.9999 -57.2958 -1238.82 ENERGY: 3493200 6427.9758 12368.7048 5048.3028 253.1526 -113577.6236 1234.5899 1.4287 0.0000 35351.8974 -52891.5716 309.7313 -88243.4689 -52702.7652 310.4375 -12190.7881 -38.8514 455888.4640 17.6765 16.4565 SMD 3493300 -17.6458 -9.92952 -29.6087 0 -0 3.72967 PRESSURE: 3493300 -11684.1 -376.145 -257.93 -376.145 -10832.3 323.697 -275.322 327.572 -13199.6 GPRESSURE: 3493300 555.839 -48.1741 0.902782 -178.17 924.768 111.781 -123.645 215.925 -1229.11 PRESSAVG: 3493300 580.983 73.2524 45.5806 73.2524 544.42 -72.4637 23.4715 -64.8816 -1124.26 GPRESSAVG: 3493300 580.865 78.6286 46.9479 76.6734 540.203 -70.4618 24.4571 -68.3423 -1126.72 ENERGY: 3493300 6459.1059 12465.5629 4950.7482 247.9464 -113664.9805 1262.2355 1.6715 0.0000 35325.3615 -52952.3486 309.4988 -88277.7101 -52765.5405 310.3384 -11905.3502 83.8314 456075.1514 0.3810 -1.8854 SMD 3493400 -17.4573 -9.90213 -29.8613 0 -0 21.2118 PRESSURE: 3493400 -11613.2 -137.275 -185.186 -137.275 -11841.9 152.231 -212.5 144.438 -13258.8 GPRESSURE: 3493400 887.508 -80.0685 -223.592 -167.142 529.05 60.3304 -118.381 -2.33334 -960.205 PRESSAVG: 3493400 630.947 -8.70849 -11.1937 -8.70849 568.296 -48.4383 -30.0706 -51.3545 -1190.46 GPRESSAVG: 3493400 636.736 -9.87062 -5.94572 -10.9389 572.463 -47.5075 -35.781 -51.3362 -1184.67 ENERGY: 3493400 6490.0106 12242.7791 5018.5060 260.3524 -113768.0534 1386.0297 1.6265 0.0000 35406.8742 -52961.8750 310.2130 -88368.7491 -52773.0032 310.0128 -12237.9389 152.1181 454596.5985 2.9272 8.1760 SMD 3493500 -17.6585 -9.67299 -29.506 0 0 -3.54667 PRESSURE: 3493500 -11685.6 208.475 68.9918 208.475 -11259.6 20.3343 35.3419 6.31758 -13662.1 GPRESSURE: 3493500 731.925 -54.3528 29.3557 191.938 957.594 -58.8199 -66.7923 47.0241 -1262.67 PRESSAVG: 3493500 555.981 80.8099 139.324 80.8099 642.626 -52.3566 108.442 -61.2486 -1178.85 GPRESSAVG: 3493500 548.454 76.0062 136.355 86.6804 641.84 -56.7897 106.1 -60.3147 -1183.96 ENERGY: 3493500 6463.3912 12374.1637 5042.8826 246.7535 -113482.1266 1245.4608 2.2399 0.0000 35193.0398 -52914.1952 308.3395 -88107.2350 -52721.7033 309.4873 -12202.4152 142.2820 455362.4289 6.5849 2.1106 SMD 3493600 -17.1087 -9.40877 -28.9273 0 0 -43.8216 PRESSURE: 3493600 -11638.8 598.916 83.0968 598.916 -11453.9 83.1798 53.257 86.2002 -13425.8 GPRESSURE: 3493600 706.033 199.946 40.3697 425.411 630.303 24.6983 -101.947 98.9539 -1184.94 PRESSAVG: 3493600 622.736 146.784 93.0843 146.784 639.382 -127.409 61.4541 -130.647 -1209.67 GPRESSAVG: 3493600 618.514 147.166 80.0164 130.779 641.532 -127.7 73.123 -133.774 -1214.22 ENERGY: 3493600 6422.8745 12209.8030 5031.6936 259.6575 -113419.6716 1260.5066 2.2653 0.0000 35308.3216 -52924.5496 309.3496 -88232.8712 -52738.4106 310.1743 -12172.8397 50.4638 455436.1780 17.4823 15.2745 SMD 3493700 -17.4762 -9.49688 -29.6206 0 -0 4.28237 PRESSURE: 3493700 -11276.9 40.7801 106.818 40.7801 -11489.5 -231.105 102.33 -234.972 -12935.5 GPRESSURE: 3493700 932.376 76.3301 -41.4269 -110.029 552.895 -212.804 49.1515 -153.152 -925.622 PRESSAVG: 3493700 647.147 105.946 111.342 105.946 560.512 69.9409 99.5034 69.8981 -1225.73 GPRESSAVG: 3493700 645.432 108.711 139.394 117.181 560.148 70.0304 81.2549 77.2166 -1222.89 ENERGY: 3493700 6442.0682 12276.5162 4981.7997 226.4189 -113403.8244 1154.7489 0.8334 0.0000 35428.1822 -52893.2568 310.3997 -88321.4390 -52705.1079 309.5623 -11900.6349 186.5496 456402.3440 -6.0239 -5.7686 SMD 3493800 -17.5423 -9.91013 -29.674 0 -0 7.91807 PRESSURE: 3493800 -11654.5 139.285 481.447 139.285 -11668.9 210.333 476.223 214.851 -13032.6 GPRESSURE: 3493800 539.114 146.638 356.252 30.5249 481.434 16.4678 365.844 99.7241 -1084.99 PRESSAVG: 3493800 672.119 233.557 167.07 233.557 483.378 -7.39393 164.805 -8.34793 -1173.11 GPRESSAVG: 3493800 668.542 243.539 154.92 230.235 495.064 -10.1621 171.182 -2.73698 -1176.44 ENERGY: 3493800 6566.2307 12308.3276 5048.1031 249.0361 -113557.2111 1378.6957 0.7664 0.0000 35097.4500 -52908.6016 307.5020 -88006.0516 -52724.7436 309.1526 -12118.6969 -21.4804 457342.3658 -5.8712 -4.2769 SMD 3493900 -17.619 -9.75924 -29.4374 0 0 -8.59088 PRESSURE: 3493900 -12240.7 308.066 -75.8111 308.066 -11819.4 290.222 -78.3042 295.51 -13307.3 GPRESSURE: 3493900 181.105 186.491 -154.936 92.6253 387.117 175.208 -185.811 154.75 -1300.12 PRESSAVG: 3493900 612.565 141.62 86.3256 141.62 557.129 34.5904 81.5151 41.3763 -1202.53 GPRESSAVG: 3493900 622.277 131.2 69.2157 150.423 543.191 38.6367 88.8816 38.6275 -1202.92 ENERGY: 3493900 6573.8965 12322.9871 5055.1002 261.7530 -113476.2381 1149.6177 0.5783 0.0000 35229.4619 -52882.8434 308.6586 -88112.3053 -52696.8197 309.2232 -12455.7804 -243.9663 456938.2125 -10.9443 -12.4829 SMD 3494000 -17.6418 -8.80284 -28.9029 0 0 -45.7918 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3494000 -11199.9 236.795 32.9457 236.795 -11233.5 -224.429 31.5039 -215.413 -12452.3 GPRESSURE: 3494000 1129.33 167.933 162.18 42.2976 926.707 -220.981 84.0631 -83.6632 -479.978 PRESSAVG: 3494000 653.435 166.284 118.65 166.284 655.16 58.2359 112.646 66.4448 -1202.29 GPRESSAVG: 3494000 661.81 166.5 133.801 156.401 648.178 60.353 117.253 71.9361 -1200.09 TIMING: 3494000 CPU: 81315.2, 0.0234388/step Wall: 81315.2, 0.0234388/step, 16.316 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3494000 6490.4140 12437.9906 5010.0194 240.0346 -113846.9687 1497.9580 1.2051 0.0000 35345.5692 -52823.7778 309.6759 -88169.3471 -52641.5864 309.6586 -11628.5300 525.3529 454695.2407 35.4332 36.6332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3494000 WRITING COORDINATES TO DCD FILE AT STEP 3494000 WRITING COORDINATES TO RESTART FILE AT STEP 3494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3494000 FINISHED WRITING RESTART VELOCITIES SMD 3494100 -17.7152 -8.904 -29.1572 0 0 -28.1979 PRESSURE: 3494100 -11756.2 -65.8532 -44.8487 -65.8532 -11672.6 60.663 -50.4436 67.8488 -13037.8 GPRESSURE: 3494100 578.479 -19.7522 -18.7807 25.7992 559.919 100.088 35.8682 168.467 -763.545 PRESSAVG: 3494100 677.974 115.588 104.898 115.588 466.27 66.9104 98.9556 71.9753 -1129.53 GPRESSAVG: 3494100 671.529 110.252 104.458 120.976 468.924 70.1247 101.254 73.6607 -1129.99 ENERGY: 3494100 6466.2715 12270.5270 5051.0879 247.2070 -113410.9715 1370.8562 1.3702 0.0000 35114.8582 -52888.7935 307.6545 -88003.6517 -52704.6395 310.1318 -12155.5505 124.9507 455142.2306 4.9040 3.4877 SMD 3494200 -18.0044 -9.02751 -29.2954 0 0 -18.6632 PRESSURE: 3494200 -11291.7 -3.1021 -171.294 -3.1021 -11913.9 -167.1 -169.55 -166.224 -13404.9 GPRESSURE: 3494200 844.806 -84.8042 -147.491 -43.4547 292.961 -129.831 -1.6702 -166.148 -1365.09 PRESSAVG: 3494200 663.909 52.8025 71.374 52.8025 394.622 -36.1659 69.5917 -32.0391 -1114.95 GPRESSAVG: 3494200 657.703 49.3095 69.3895 43.4641 403.278 -40.5766 71.1618 -44.8741 -1115.55 ENERGY: 3494200 6571.4621 12278.8074 5021.9015 254.0378 -113417.6712 1110.3582 1.8560 0.0000 35370.0634 -52809.1848 309.8905 -88179.2482 -52625.9269 310.0356 -12203.5160 -75.7733 456031.3818 -18.8054 -18.1901 SMD 3494300 -17.8494 -8.98033 -29.0329 0 0 -36.9703 PRESSURE: 3494300 -11306.3 93.6382 180.272 93.6382 -11213.5 -271.614 193.119 -277.082 -12805.7 GPRESSURE: 3494300 831.526 200.252 280.85 16.4271 416.566 -163.189 230.676 -96.6903 -941.791 PRESSAVG: 3494300 675.407 -47.9481 35.2777 -47.9481 436.633 5.13692 42.9201 1.32777 -1129.74 GPRESSAVG: 3494300 682.673 -34.8442 41.2008 -46.572 433.273 0.614253 36.9227 -0.101805 -1124.3 ENERGY: 3494300 6373.8898 12291.3136 4995.1040 252.3104 -113499.1450 1417.2274 1.3789 0.0000 35305.1796 -52862.7414 309.3220 -88167.9209 -52673.0757 309.2631 -11775.1301 102.1005 456813.0338 -5.8990 -2.7851 SMD 3494400 -17.6186 -9.03391 -28.8888 0 0 -47.0505 PRESSURE: 3494400 -11394.4 -323.883 75.6009 -323.883 -11925.4 143.691 85.0906 135.692 -12688.9 GPRESSURE: 3494400 856.864 -220.412 168.734 -60.7719 483.973 194.958 184.901 207.642 -678.766 PRESSAVG: 3494400 682.281 54.7786 35.9519 54.7786 316.884 128.394 44.4551 120.659 -1077.35 GPRESSAVG: 3494400 682.656 45.1553 34.4114 61.8499 316.374 134.253 47.0301 129.042 -1066.84 ENERGY: 3494400 6620.0644 12322.3007 4965.0598 257.3293 -113842.1702 1452.2813 2.1242 0.0000 35368.0088 -52855.0017 309.8725 -88223.0105 -52671.8370 310.1238 -12002.8829 220.6903 455430.5436 -26.0609 -22.6038 SMD 3494500 -17.3433 -9.18629 -29.0616 0 0 -35.1137 PRESSURE: 3494500 -12097.6 23.3133 -527.303 23.3133 -12648.8 139.102 -516.924 129.894 -13223.1 GPRESSURE: 3494500 259.896 18.8661 -285.418 214.172 -50.3277 186.488 -331.14 201.33 -1382 PRESSAVG: 3494500 730.524 13.552 30.7161 13.552 385.859 132.556 43.7073 123.459 -1060.07 GPRESSAVG: 3494500 731.383 16.7061 26.2873 5.52442 398.094 135.724 47.8379 120.736 -1073.92 ENERGY: 3494500 6486.9800 12304.9367 5048.4131 246.3338 -113529.2318 1200.5693 2.0021 0.0000 35405.6362 -52834.3606 310.2022 -88239.9968 -52645.6238 310.1150 -12656.4903 -390.8096 455975.4847 18.7720 18.5184 SMD 3494600 -16.6381 -9.0471 -29.1432 0 0 -29.5133 PRESSURE: 3494600 -11398.3 -39.0212 -447.53 -39.0212 -12330.4 85.7082 -447.875 79.6675 -13778.7 GPRESSURE: 3494600 604.338 -75.3966 -243.223 -68.7132 293.407 90.259 -268.151 78.9391 -1476.26 PRESSAVG: 3494600 726.251 45.1959 58.8786 45.1959 356.08 72.2384 65.5439 62.8047 -1083.1 GPRESSAVG: 3494600 715.452 46.2772 62.3177 43.1423 347.655 68.6668 55.9836 71.2896 -1085.84 ENERGY: 3494600 6490.1292 12376.2158 4991.3142 250.2906 -113394.6177 1169.5570 1.9692 0.0000 35333.1424 -52781.9993 309.5670 -88115.1417 -52591.7770 310.3253 -12502.4593 -192.8394 456528.7763 -0.2566 -7.5781 SMD 3494700 -17.2979 -9.28267 -29.1707 0 0 -27.6727 PRESSURE: 3494700 -11792.8 36.7354 307.32 36.7354 -11884.7 142.018 295.566 143.57 -13634.8 GPRESSURE: 3494700 671.218 -119.818 234.123 11.3766 499.706 265.612 277.651 142.635 -1125.73 PRESSAVG: 3494700 752.741 -7.35498 57.8702 -7.35498 330.586 98.263 49.8006 94.2106 -1108.68 GPRESSAVG: 3494700 762.528 -13.4068 51.7425 -5.24484 327.982 109.575 45.9358 75.1873 -1104.23 ENERGY: 3494700 6481.8382 12221.7126 4989.3117 237.9545 -113294.1605 1169.1262 1.8197 0.0000 35321.4035 -52870.9942 309.4642 -88192.3977 -52686.9371 309.8006 -12437.4283 15.0632 456662.7724 -8.4498 -4.5738 SMD 3494800 -17.6336 -8.93205 -28.5799 0 0 -68.793 PRESSURE: 3494800 -11718.5 230.167 79.4996 230.167 -11314.7 188.269 73.4737 191.914 -12839 GPRESSURE: 3494800 606.407 168.722 112.5 154.151 559.621 304.487 -39.4585 237.261 -647.776 PRESSAVG: 3494800 762.718 103.109 2.62031 103.109 372.635 81.5883 -7.44313 85.1735 -1171.55 GPRESSAVG: 3494800 771.063 113.318 10.3828 107.453 367.677 71.5631 -3.93007 92.0873 -1175.85 ENERGY: 3494800 6509.6530 12338.5521 5010.0820 247.0771 -113125.3979 1124.2708 2.5538 0.0000 35009.9016 -52883.3075 306.7350 -87893.2090 -52701.5119 309.5909 -11957.4177 172.7507 455910.3862 -12.0670 -12.3715 SMD 3494900 -17.9675 -9.04812 -28.7493 0 0 -57.094 PRESSURE: 3494900 -11342.4 228.807 -77.3563 228.807 -11147.2 -123.087 -80.7844 -126.447 -13589.9 GPRESSURE: 3494900 724.036 -19.6305 -190.731 38.1446 742.864 99.9386 -133.203 -103.486 -1026.29 PRESSAVG: 3494900 579.472 136.236 -3.39591 136.236 550.32 104.605 -7.56499 103.902 -1160.01 GPRESSAVG: 3494900 581.566 135.823 -0.393372 127.93 550.494 107.406 3.06857 115.598 -1161 ENERGY: 3494900 6423.9354 12363.2215 5033.6070 234.3845 -113251.9398 1170.7316 2.5736 0.0000 35189.6596 -52833.8266 308.3099 -88023.4862 -52643.5645 309.0561 -12026.4887 146.8685 455249.3085 -10.0717 -9.6456 SMD 3495000 -17.6637 -8.72994 -28.4003 0 0 -81.4109 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3495000 -12178.1 4.86213 -81.5606 4.86213 -11517 169.397 -73.2481 162.9 -13425.3 GPRESSURE: 3495000 139.856 -14.8589 -46.64 -5.94109 220.6 117.222 56.4946 229.772 -1294.3 PRESSAVG: 3495000 701.808 75.5217 63.2715 75.5217 590.095 19.1256 66.2309 14.0813 -1215.71 GPRESSAVG: 3495000 690.034 69.6766 61.2723 81.5021 598.484 16.2239 63.4983 6.25434 -1223.89 TIMING: 3495000 CPU: 81338.7, 0.0234894/step Wall: 81338.7, 0.0234894/step, 16.3447 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3495000 6497.0290 12308.9291 5010.1814 252.8734 -113254.4989 1021.8074 2.7940 0.0000 35399.0127 -52761.8719 310.1441 -88160.8846 -52571.5064 310.0202 -12373.4639 -311.2810 455704.9816 25.3962 21.5440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3495000 WRITING COORDINATES TO DCD FILE AT STEP 3495000 WRITING COORDINATES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART VELOCITIES SMD 3495100 -17.9516 -8.98 -28.8298 0 0 -51.6366 PRESSURE: 3495100 -11533.5 -84.0295 -141.299 -84.0295 -10655.8 -27.4795 -148.689 -33.4636 -12677.1 GPRESSURE: 3495100 818.079 -65.2836 -31.8577 -11.4584 1035.12 -30.5203 -179.027 -164.153 -556.373 PRESSAVG: 3495100 599.356 45.5265 -4.76845 45.5265 534.943 -61.8655 1.55071 -68.6163 -1120.15 GPRESSAVG: 3495100 605.375 57.8509 -10.3064 50.5575 531.512 -62.2132 -0.583851 -72.4428 -1108.44 ENERGY: 3495100 6382.2838 12379.1851 5039.4011 258.4421 -113472.6051 1344.1343 2.8456 0.0000 35296.7574 -52769.5557 309.2482 -88066.3132 -52575.6336 310.2384 -11622.1319 432.2754 455351.9071 4.7152 9.4818 SMD 3495200 -17.8041 -8.90418 -29.6471 0 -0 5.0797 PRESSURE: 3495200 -11096.2 -168.297 450.842 -168.297 -10855.2 -171.544 447.021 -171.026 -12942.6 GPRESSURE: 3495200 1039.37 -54.6513 435.587 -228.242 1262.81 -132.971 174.223 -125.331 -936.216 PRESSAVG: 3495200 672.966 -11.2777 142.373 -11.2777 563.356 -30.152 136.462 -28.7134 -1206.05 GPRESSAVG: 3495200 681.833 -27.9906 147.802 -10.4191 571.214 -31.0859 127.255 -25.6494 -1209.61 ENERGY: 3495200 6380.3478 12425.1352 5012.3552 247.1037 -113531.0133 1415.4012 1.5748 0.0000 35321.5350 -52727.5603 309.4653 -88049.0954 -52542.2897 310.1041 -11631.3270 455.3223 456376.0441 10.0892 14.4783 SMD 3495300 -17.6632 -8.99363 -29.1866 0 0 -26.9889 PRESSURE: 3495300 -12007.1 -127.888 -122.351 -127.888 -11916.3 131.883 -134.361 131.714 -13343.8 GPRESSURE: 3495300 451.223 -131.324 -74.6648 -202.625 328.5 173.309 33.8475 29.8417 -1323.37 PRESSAVG: 3495300 628.126 47.6128 198.251 47.6128 433.202 -50.5091 193.915 -49.7652 -1206.45 GPRESSAVG: 3495300 621.585 45.9053 196.194 45.5353 433.26 -48.2567 192.918 -52.2067 -1205.64 ENERGY: 3495300 6431.7326 12348.3958 4999.5764 286.0033 -113369.6761 1307.0902 1.7566 0.0000 35177.6365 -52817.4846 308.2046 -87995.1211 -52628.4446 310.0224 -12422.4083 -181.2155 457132.2303 -48.3730 -50.2657 SMD 3495400 -17.6263 -9.01713 -29.3589 0 0 -15.0864 PRESSURE: 3495400 -12229.2 -84.0357 227.964 -84.0357 -12383.8 217.562 209.997 217.461 -14191.8 GPRESSURE: 3495400 230.849 -101.242 121.629 -91.1714 -71.0324 91.0497 -27.2391 -51.3767 -2005.47 PRESSAVG: 3495400 711.95 26.6754 99.0722 26.6754 612.895 62.8322 83.5882 63.5855 -1172.64 GPRESSAVG: 3495400 706.932 32.7297 98.0887 21.1198 602.788 57.0002 77.7461 63.4935 -1170.46 ENERGY: 3495400 6563.0488 12239.8323 5023.3701 222.8633 -113276.3437 1127.1526 2.5027 0.0000 35235.6933 -52861.8806 308.7132 -88097.5739 -52673.6121 309.4061 -12934.9025 -615.2183 456893.0921 50.7364 46.4217 SMD 3495500 -17.6463 -8.99007 -29.2474 0 0 -22.9026 PRESSURE: 3495500 -11258.4 -18.3328 125.253 -18.3328 -11886.3 39.0264 114.072 41.8952 -13321.7 GPRESSURE: 3495500 1005.91 57.2112 21.1244 69.8435 483.797 66.1417 12.0075 41.1677 -1098.44 PRESSAVG: 3495500 655.425 -22.0751 119.777 -22.0751 559.391 61.38 105.76 62.3202 -1219.38 GPRESSAVG: 3495500 659.647 -20.3617 123.994 -12.9212 558.919 62.9901 117.094 56.2427 -1222.77 ENERGY: 3495500 6434.3592 12295.7321 4954.6288 248.8480 -113379.5313 1316.8363 1.8791 0.0000 35276.8136 -52850.4342 309.0735 -88127.2478 -52659.5750 310.1696 -12155.4657 130.4214 456407.9197 -1.5228 -1.4007 SMD 3495600 -17.9407 -9.05776 -29.6797 0 -0 7.06631 PRESSURE: 3495600 -11481.9 0.657261 56.0048 0.657261 -11307.7 59.5425 45.1004 46.2251 -12529.9 GPRESSURE: 3495600 776.776 -117.244 164.539 67.4499 687.602 58.586 111.824 48.8545 -389.061 PRESSAVG: 3495600 576.271 70.8005 222.806 70.8005 440.846 -23.5512 211.144 -26.8531 -1068.39 GPRESSAVG: 3495600 571.632 74.9588 216.201 73.0586 447.039 -26.2069 211.75 -25.351 -1063.32 ENERGY: 3495600 6335.5092 12239.6202 4980.6123 255.9425 -113301.6607 1286.6813 1.7748 0.0000 35356.7219 -52844.7986 309.7736 -88201.5205 -52654.2862 309.3456 -11773.1968 358.4391 456779.7928 -17.0898 -14.8822 SMD 3495700 -17.1444 -8.87044 -29.1694 0 0 -28.4556 PRESSURE: 3495700 -11536.9 -260.874 -128.642 -260.874 -11988 248.221 -141.954 216.74 -13248.7 GPRESSURE: 3495700 932.446 -282.298 -49.4282 -183.247 491.92 204.906 -81.3244 106.408 -1061.79 PRESSAVG: 3495700 692.133 -5.01113 97.1265 -5.01113 430.667 114.211 84.4948 91.6601 -1158.09 GPRESSAVG: 3495700 691.393 -9.47696 110.653 3.90066 426.502 111.788 77.4521 93.559 -1157.71 ENERGY: 3495700 6510.8496 12284.0043 5000.5447 244.2342 -113698.6193 1410.6464 2.4599 0.0000 35376.7459 -52869.1343 309.9490 -88245.8803 -52687.5292 309.5189 -12257.8473 120.8593 455166.7631 -11.7620 -13.2702 SMD 3495800 -16.852 -9.30466 -29.8155 0 -0 16.3617 PRESSURE: 3495800 -12292.4 -269.398 293.528 -269.398 -12350.9 461.928 297.15 436.76 -13691.4 GPRESSURE: 3495800 138.145 -176.599 232.883 -83.6618 -25.0561 314.597 271.435 143.652 -1757.86 PRESSAVG: 3495800 745.183 21.7301 89.1474 21.7301 427.048 84.9403 88.3595 55.3271 -1138.61 GPRESSAVG: 3495800 734.947 21.2089 75.6045 0.812109 430.273 85.5417 92.7245 65.4936 -1149.14 ENERGY: 3495800 6480.5991 12328.3675 5035.4475 257.5045 -113418.0561 1109.6575 2.6189 0.0000 35441.7480 -52762.1130 310.5186 -88203.8610 -52573.3810 310.7834 -12778.2452 -548.2556 456321.3296 11.2072 5.3597 SMD 3495900 -16.8838 -9.32472 -29.295 0 0 -19.8734 PRESSURE: 3495900 -10627.4 119.111 32.2836 119.111 -11188 -204.645 37.2508 -220.754 -12421.8 GPRESSURE: 3495900 1266.43 146.481 249.744 154.271 814.149 -200.957 29.13 -162.333 -453.19 PRESSAVG: 3495900 781.928 -32.4696 114.075 -32.4696 327.002 -76.0965 118.885 -95.8983 -1124.03 GPRESSAVG: 3495900 791.662 -27.445 109.909 -24.4859 324.808 -69.1786 113.126 -98.128 -1125.96 ENERGY: 3495900 6441.1068 12371.8991 5017.8222 249.7776 -113593.0189 1441.5423 1.0978 0.0000 35231.4612 -52838.3119 308.6762 -88069.7731 -52650.5125 310.8131 -11412.4058 542.4632 454760.3509 -5.0341 -3.1640 SMD 3496000 -17.121 -9.1533 -29.4928 0 0 -6.19965 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3496000 -11881 -56.1213 -2.65344 -56.1213 -12636.4 255.505 3.76043 248.759 -13287.5 GPRESSURE: 3496000 463.473 65.0686 67.4637 110.822 -128.674 24.0689 41.7279 -74.4408 -1239.1 PRESSAVG: 3496000 690.406 34.7119 172.441 34.7119 356.672 29.3182 176.824 17.0045 -1129.55 GPRESSAVG: 3496000 691.3 30.9748 181.698 36.1261 360.638 35.5153 181.686 13.6546 -1121.85 TIMING: 3496000 CPU: 81362, 0.0233551/step Wall: 81362, 0.0233551/step, 16.2447 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3496000 6498.9844 12254.5461 4946.9571 254.8032 -113336.3021 1030.2478 0.4177 0.0000 35363.5718 -52986.7740 309.8336 -88350.3458 -52805.0458 309.6646 -12601.6555 -301.4333 455192.8276 -27.4909 -23.3029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3496000 WRITING COORDINATES TO DCD FILE AT STEP 3496000 WRITING COORDINATES TO RESTART FILE AT STEP 3496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3496000 FINISHED WRITING RESTART VELOCITIES SMD 3496100 -17.5923 -9.01777 -29.4916 0 0 -6.35246 PRESSURE: 3496100 -11766.1 149.446 -74.0164 149.446 -12051.8 -61.4707 -58.0778 -67.9497 -13089.5 GPRESSURE: 3496100 788.9 123.18 -17.1742 91.7989 539.108 -180.917 -108.131 -293.336 -1048.86 PRESSAVG: 3496100 736.16 20.6195 97.4261 20.6195 327.985 136.637 107.788 129.449 -1041.97 GPRESSAVG: 3496100 742.548 11.7273 89.5183 15.5885 333.001 127.07 108.713 120.639 -1044.09 ENERGY: 3496100 6392.8206 12463.8525 4978.8526 251.8134 -113357.1053 1040.1942 0.4980 0.0000 35245.1810 -52983.8930 308.7964 -88229.0741 -52792.8347 309.7843 -12302.4743 93.0478 454068.4216 7.3929 10.4875 SMD 3496200 -17.5974 -8.77218 -28.464 0 0 -77.8169 PRESSURE: 3496200 -11216.8 24.0045 -33.1415 24.0045 -11744.4 53.9901 -23.4098 53.1007 -13197.9 GPRESSURE: 3496200 1245.78 68.6466 -47.7359 -10.9079 458.333 -47.4061 154.594 -47.7782 -954.093 PRESSAVG: 3496200 784.609 62.7107 -19.1701 62.7107 396.602 29.0961 -4.23154 22.4307 -1106.34 GPRESSAVG: 3496200 778.48 72.1624 -19.7796 58.5276 384.557 36.6226 -1.97101 33.9327 -1105.69 ENERGY: 3496200 6389.1629 12359.5565 4949.3578 246.0726 -113496.8076 1170.1529 0.4511 0.0000 35289.5574 -53092.4964 309.1852 -88382.0538 -52903.3841 310.1384 -12053.0341 250.0071 454191.9565 24.9573 19.1149 LDB: ============= START OF LOAD BALANCING ============== 81411.1 LDB: ============== END OF LOAD BALANCING =============== 81411.1 SMD 3496300 -17.7863 -8.82228 -29.186 0 0 -27.7232 PRESSURE: 3496300 -11631.7 293.504 277.572 293.504 -12284.8 -28.0626 293.733 -34.3181 -13695.1 GPRESSURE: 3496300 603.523 153.894 174.786 216.131 -67.7665 3.00982 139.909 -15.2292 -1226.45 PRESSAVG: 3496300 775.789 46.9674 146.945 46.9674 224.821 19.2841 159.494 16.2039 -1101.38 GPRESSAVG: 3496300 776.011 46.5788 145.134 47.1851 236.03 17.4732 162.896 21.2221 -1099.81 ENERGY: 3496300 6460.9288 12259.3515 4957.5254 244.8141 -113229.5448 941.6915 1.1108 0.0000 35241.7434 -53122.3792 308.7662 -88364.1226 -52930.2993 309.0781 -12537.2024 -230.2300 455247.8185 -33.5888 -29.2555 LDB: ============= START OF LOAD BALANCING ============== 81413.5 LDB: TIME 81413.5 LOAD: AVG 1.55485 MAX 1.59111 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27173 LDB: TIME 81413.5 LOAD: AVG 1.55485 MAX 1.59111 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27173 LDB: ============== END OF LOAD BALANCING =============== 81413.5 SMD 3496400 -17.5555 -8.55073 -29.0641 0 0 -36.2634 PRESSURE: 3496400 -11418.3 146.642 275.201 146.642 -11800 219.917 295.883 219.113 -13286.2 GPRESSURE: 3496400 1039.54 14.3547 226.012 -74.3424 384.678 209.795 85.2551 289.496 -1114.37 PRESSAVG: 3496400 880.286 9.59511 110.72 9.59511 264.203 4.85154 129.944 0.961374 -1115.7 GPRESSAVG: 3496400 876.599 -0.373822 116.992 21.2967 260.49 7.0786 125.15 -7.9483 -1117.14 ENERGY: 3496400 6455.4145 12230.3431 4975.8471 228.8266 -113381.0661 1096.6615 1.8326 0.0000 35347.9273 -53044.2135 309.6966 -88392.1408 -52853.4914 308.8972 -12168.1903 103.2827 454877.6678 9.5958 6.6495 SMD 3496500 -18.1951 -8.8076 -29.2388 0 0 -24.1922 PRESSURE: 3496500 -11828.3 128.816 230.98 128.816 -12041 223.45 248.043 214.719 -13513.8 GPRESSURE: 3496500 363.865 64.5874 210.485 59.3513 196.329 186.967 266.663 185.245 -1354.06 PRESSAVG: 3496500 850.138 43.057 35.6761 43.057 245.464 46.4891 53.4796 41.9447 -1123.89 GPRESSAVG: 3496500 851.393 57.4014 43.745 42.5783 242.205 42.2467 58.3359 36.8421 -1131.08 ENERGY: 3496500 6446.1221 12315.9508 4963.7375 259.6737 -113011.9685 864.5298 1.7320 0.0000 35154.7273 -53005.4955 308.0039 -88160.2227 -52819.9763 309.2134 -12461.0385 -264.6225 456091.3658 -9.4306 -12.4928 SMD 3496600 -18.3801 -8.74202 -29.5463 0 0 -2.89655 PRESSURE: 3496600 -11226.7 -148.521 41.7905 -148.521 -11754.8 -190.817 57.6738 -195.477 -12991.6 GPRESSURE: 3496600 921.012 -42.9178 -41.941 -61.9422 692.008 -289.873 132.941 -200.956 -972.869 PRESSAVG: 3496600 819.697 56.1261 2.51305 56.1261 330.514 58.9933 22.2723 54.0337 -1082.08 GPRESSAVG: 3496600 823.009 55.994 -14.3507 57.5354 338.477 44.2006 17.0578 64.8442 -1079.89 ENERGY: 3496600 6459.3753 12442.4260 5022.1196 240.7877 -113888.6243 1521.7277 3.2783 0.0000 35241.5791 -52957.3306 308.7648 -88198.9098 -52769.0792 309.6146 -11991.0256 213.3839 454234.4362 22.7117 27.1994 SMD 3496700 -18.0225 -8.60063 -29.476 0 0 -7.85368 PRESSURE: 3496700 -11217.1 73.5003 228.609 73.5003 -12394.6 162.967 240.497 159.963 -13223.1 GPRESSURE: 3496700 754.202 139.032 64.5698 43.5972 241.244 23.108 296.139 -25.4892 -1165.8 PRESSAVG: 3496700 783.803 152.433 84.6223 152.433 319.342 67.4562 101.667 67.3811 -1062.99 GPRESSAVG: 3496700 792.168 149.707 90.6141 154.263 317.128 78.6128 104.168 65.4005 -1058.28 ENERGY: 3496700 6446.6196 12186.5810 5007.4805 255.2727 -113494.9125 1289.0002 3.5604 0.0000 35347.6799 -52958.7182 309.6944 -88306.3981 -52768.3145 309.4749 -12278.2674 -56.7855 455998.7294 13.3839 17.0041 SMD 3496800 -18.0201 -8.73936 -29.5038 0 0 -5.99211 PRESSURE: 3496800 -11692.7 357.112 9.20687 357.112 -12048 107.424 22.5594 98.9188 -13169.3 GPRESSURE: 3496800 615.446 274.416 -4.88581 373.452 454.815 67.8749 -12.8368 6.18119 -1194.28 PRESSAVG: 3496800 798.388 131.238 -14.289 131.238 147.903 80.2256 3.39938 74.1728 -1052.74 GPRESSAVG: 3496800 794.368 120.993 -14.0671 121.955 144.106 96.0727 -2.35329 73.9018 -1048.69 ENERGY: 3496800 6432.3163 12352.5137 5009.0642 236.5892 -113708.4444 1392.8092 3.9953 0.0000 35366.4218 -52914.7347 309.8586 -88281.1565 -52729.4368 309.4157 -12303.3548 -41.3411 456405.9738 -35.4837 -36.7379 SMD 3496900 -18.1406 -8.61969 -29.604 0 -0 0.904624 PRESSURE: 3496900 -11447.4 -105.931 615.281 -105.931 -12307 -65.1252 623.803 -76.503 -12875.3 GPRESSURE: 3496900 867.699 256.999 411.536 68.5285 382.868 -100.958 261.108 -94.9793 -894.375 PRESSAVG: 3496900 812.282 93.2456 32.0341 93.2456 295.675 89.28 43.3867 83.8523 -1101.52 GPRESSAVG: 3496900 810.528 101.958 41.1731 94.2009 299.335 77.1952 37.1103 85.7518 -1096.09 ENERGY: 3496900 6360.0778 12326.2451 5001.9231 244.5096 -113667.5691 1504.6239 3.1572 0.0000 35333.0444 -52893.9879 309.5662 -88227.0324 -52700.5510 310.2679 -12209.8887 118.7308 456172.4430 2.1449 4.5909 SMD 3497000 -18.2147 -8.66349 -29.7088 0 -0 8.11193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3497000 -11714.3 -323.868 95.6074 -323.868 -11814.6 -12.0844 118.145 -17.665 -13540.8 GPRESSURE: 3497000 650.028 -146.5 -20.3457 -226.562 683.418 233.401 67.4497 -40.5353 -1313.62 PRESSAVG: 3497000 783.388 46.0473 132.681 46.0473 289.266 67.7291 147.793 60.4189 -1099.08 GPRESSAVG: 3497000 782.587 47.3987 127.715 51.1894 292.469 63.9829 152.215 47.3087 -1110.56 TIMING: 3497000 CPU: 81385.6, 0.0235714/step Wall: 81385.6, 0.0235714/step, 16.3887 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3497000 6421.9521 12307.2255 5001.2794 249.1657 -113524.2051 1334.2349 2.7690 0.0000 35234.8894 -52972.6892 308.7062 -88207.5786 -52782.6666 309.0666 -12356.5574 6.6075 457134.0309 -8.8087 -11.8345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3497000 WRITING COORDINATES TO DCD FILE AT STEP 3497000 WRITING COORDINATES TO RESTART FILE AT STEP 3497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3497000 FINISHED WRITING RESTART VELOCITIES SMD 3497100 -18.1739 -8.74546 -29.864 0 -0 18.8286 PRESSURE: 3497100 -11548.5 137.163 154.256 137.163 -11891.2 -188.515 174.632 -194.929 -13238.7 GPRESSURE: 3497100 914.521 140.814 155.877 349.881 628.517 64.7105 120.257 -147.12 -985 PRESSAVG: 3497100 826.901 59.8344 140.487 59.8344 307.664 22.8132 164.854 17.0597 -1175.9 GPRESSAVG: 3497100 824.563 61.5983 151.272 63.1401 291.247 20.8121 154.667 26.9233 -1168.66 ENERGY: 3497100 6426.7869 12435.1512 5084.2611 237.7317 -113582.4920 1357.0308 1.4438 0.0000 35027.2985 -53012.7881 306.8874 -88040.0865 -52826.6651 309.0636 -12226.1438 186.0124 456951.9334 -13.7786 -17.6184 SMD 3497200 -17.8248 -9.00741 -29.7228 0 -0 8.94979 PRESSURE: 3497200 -11718.2 -78.2889 51.8369 -78.2889 -12348.8 19.942 77.4178 15.8979 -13548.5 GPRESSURE: 3497200 509.645 65.2531 -27.8839 204.417 66.3075 -46.7652 -58.9135 -71.8084 -1591.42 PRESSAVG: 3497200 868.96 63.8896 89.2394 63.8896 341.453 -74.8914 111.614 -81.6926 -1160.61 GPRESSAVG: 3497200 868.239 63.1054 72.9243 55.3847 339.782 -60.7245 131.393 -73.1571 -1162.72 ENERGY: 3497200 6522.2793 12283.7598 5039.1072 232.1320 -113472.8057 1030.1336 2.1692 0.0000 35328.6502 -53034.5743 309.5277 -88363.2245 -52850.8091 309.4586 -12538.5150 -338.4890 455524.4135 16.6025 15.1000 SMD 3497300 -17.8892 -8.93639 -29.7804 0 -0 12.8845 PRESSURE: 3497300 -11194.3 -310.711 177.177 -310.711 -12332.2 -12.5783 200.033 -22.4129 -13076.2 GPRESSURE: 3497300 986.273 42.1608 33.832 -6.95897 -37.4842 -204.015 3.50503 -170.088 -1189.49 PRESSAVG: 3497300 811.441 -3.76755 9.45368 -3.76755 172.676 0.99899 29.0564 -4.38591 -1000.75 GPRESSAVG: 3497300 816.005 -8.7717 9.82707 6.39754 178.517 -9.40476 27.7066 -16.2445 -1005.09 ENERGY: 3497300 6440.6327 12205.2996 5012.1802 249.1583 -113297.2776 1209.2029 1.7762 0.0000 35172.3855 -53006.6422 308.1586 -88179.0277 -52818.1616 309.1760 -12200.9150 -80.2349 455814.7550 -5.5449 -3.5237 SMD 3497400 -17.885 -8.6205 -30.0805 0 -0 33.6628 PRESSURE: 3497400 -11368.8 -337.823 -33.3286 -337.823 -11480.7 321.291 -10.4454 322.374 -12732.4 GPRESSURE: 3497400 921.265 -261.126 -215.522 -111.124 777.083 75.5766 44.0935 200.276 -529.704 PRESSAVG: 3497400 749.509 -15.6092 -45.8604 -15.6092 287.252 -58.0274 -23.1923 -61.8891 -1070.12 GPRESSAVG: 3497400 746.787 -17.0634 -55.5065 -23.1407 294.794 -60.7813 -28.2638 -59.9682 -1071.7 ENERGY: 3497400 6485.0572 12279.2522 5012.6300 265.0424 -113608.4609 1312.9430 1.8138 0.0000 35164.8434 -53086.8788 308.0925 -88251.7223 -52904.0914 309.4287 -11860.6469 389.5480 455035.0513 -11.1203 -10.0392 SMD 3497500 -17.6107 -8.92956 -29.7275 0 -0 9.06868 PRESSURE: 3497500 -11280.2 -324.951 178.527 -324.951 -12080.9 -168.182 199.395 -169.693 -12865.6 GPRESSURE: 3497500 570.005 -10.0316 135.882 -159.875 -290.916 -240.994 148.2 -333.775 -1045.98 PRESSAVG: 3497500 843.436 -50.8654 61.1382 -50.8654 300.821 -53.1997 83.6826 -56.0078 -1117.5 GPRESSAVG: 3497500 843.88 -52.1524 71.3379 -60.6838 297.108 -45.5383 94.5895 -56.2239 -1117.02 ENERGY: 3497500 6470.7163 12328.7375 4986.8510 253.2200 -113527.3277 1286.0995 1.6539 0.0000 35102.0470 -53098.0025 307.5423 -88200.0495 -52913.0493 309.6652 -12075.5522 -255.6307 456215.7715 8.9195 7.9895 SMD 3497600 -17.3951 -9.15954 -29.847 0 -0 17.2986 PRESSURE: 3497600 -11240.6 19.3329 360.369 19.3329 -12065.6 295.582 370.228 288.702 -12929 GPRESSURE: 3497600 762.629 149.578 288.543 -7.87556 311.523 60.7713 38.0816 364.578 -1061.77 PRESSAVG: 3497600 803.372 -61.5828 109.108 -61.5828 353.616 83.6576 120.428 83.1227 -1085.96 GPRESSAVG: 3497600 803.9 -59.2417 111.935 -64.2284 362.173 78.7052 106.405 84.7073 -1085.8 ENERGY: 3497600 6470.9129 12442.6639 5033.1676 248.9761 -113854.7551 1386.0457 1.6963 0.0000 35193.4125 -53077.8802 308.3428 -88271.2927 -52886.2564 309.2743 -12078.3855 4.1286 455124.3099 23.6776 26.7586 SMD 3497700 -17.2837 -8.68731 -29.3524 0 0 -17.1318 PRESSURE: 3497700 -11911.9 -451.2 5.95614 -451.2 -12081.4 204.457 11.8738 206.516 -13153.7 GPRESSURE: 3497700 436.285 -309.537 86.0531 -349.339 346.323 265.621 77.6652 112.315 -960.227 PRESSAVG: 3497700 728.961 -26.1886 91.5726 -26.1886 354.622 54.5519 103.425 50.496 -1154.48 GPRESSAVG: 3497700 726.46 -29.3406 95.3395 -15.0049 361.314 61.2519 105.267 49.6815 -1148.41 ENERGY: 3497700 6534.5317 12321.5909 4983.7672 245.1817 -113719.5246 1211.8455 1.5214 0.0000 35251.7471 -53169.3391 308.8539 -88421.0863 -52987.3386 309.7567 -12382.3300 -59.2065 455411.6975 -23.6338 -20.2134 SMD 3497800 -17.2581 -8.92108 -29.389 0 0 -14.6585 PRESSURE: 3497800 -11573.5 145.559 4.60385 145.559 -11873.8 276.84 6.61849 268.905 -13115.3 GPRESSURE: 3497800 753.842 121.757 41.011 114.866 689.451 314.093 124.216 162.487 -1130.11 PRESSAVG: 3497800 681.366 -26.4478 39.0562 -26.4478 445.112 115.918 42.5519 116.884 -1046.17 GPRESSAVG: 3497800 683.136 -12.2625 36.2204 -39.9649 436.299 103.982 49.9996 112.267 -1044.91 ENERGY: 3497800 6451.7361 12286.0114 4966.9406 244.3489 -113692.6360 1357.9887 1.2558 0.0000 35165.6831 -53218.6713 308.0998 -88384.3544 -53032.2666 309.0808 -12187.5645 104.3955 455531.9294 26.7689 24.8403 SMD 3497900 -17.8191 -8.68632 -29.7055 0 -0 7.25965 PRESSURE: 3497900 -11828.1 -16.7842 122.07 -16.7842 -11994.7 428.871 126.246 421.2 -13149 GPRESSURE: 3497900 757.927 -99.2534 75.0484 65.3121 671.476 543.002 16.7303 223.204 -1138.08 PRESSAVG: 3497900 635.292 -58.1601 165.836 -58.1601 426.001 88.9333 166.542 83.7258 -1018.43 GPRESSAVG: 3497900 631.016 -64.0196 161.775 -37.3621 416.061 96.9892 163.035 83.0702 -1018.16 ENERGY: 3497900 6539.5443 12248.0912 4967.8873 248.1744 -113467.7752 1209.3404 2.1864 0.0000 34919.5015 -53333.0497 305.9430 -88252.5512 -53150.2547 308.6592 -12323.9329 97.1084 455553.5518 14.2877 9.6377 SMD 3498000 -17.9817 -8.49169 -29.3948 0 0 -14.398 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3498000 -11680.1 193.064 288.322 193.064 -12421.2 149.75 303.29 140.255 -12948.9 GPRESSURE: 3498000 503.137 -14.4247 250.817 173.911 -22.4881 -3.63553 225.134 86.8557 -1187.26 PRESSAVG: 3498000 592.593 -19.6227 79.9137 -19.6227 385.333 112.864 90.201 104.479 -1022.66 GPRESSAVG: 3498000 598.638 -17.9569 87.5673 -24.2071 384.051 113.895 83.9249 105.483 -1026.53 TIMING: 3498000 CPU: 81408.9, 0.0232784/step Wall: 81408.9, 0.0232784/step, 16.1785 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3498000 6514.5188 12192.2532 4974.1159 236.9544 -113614.7574 1249.8872 1.5562 0.0000 35088.8188 -53356.6529 307.4264 -88445.4717 -53161.7034 307.9174 -12350.0845 -235.5375 456803.9133 -14.9120 -14.6136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3498000 WRITING COORDINATES TO DCD FILE AT STEP 3498000 WRITING COORDINATES TO RESTART FILE AT STEP 3498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3498000 FINISHED WRITING RESTART VELOCITIES SMD 3498100 -17.4348 -8.54383 -29.213 0 0 -27.0963 PRESSURE: 3498100 -11397.1 19.0259 208.861 19.0259 -11723.7 174.817 217.26 170.885 -13066.6 GPRESSURE: 3498100 573.306 50.7939 182.25 -48.8661 260.905 157.158 170.759 17.9861 -1055.29 PRESSAVG: 3498100 592.061 -4.94687 43.7585 -4.94687 322.435 80.4274 54.9331 74.2815 -920.1 GPRESSAVG: 3498100 584.253 -8.29281 46.5636 -2.85836 330.643 78.3762 60.1726 71.8241 -925.728 ENERGY: 3498100 6451.6944 12215.3090 4985.3553 241.2675 -113623.7343 1239.7413 1.3450 0.0000 35143.8991 -53345.1227 307.9090 -88489.0218 -53162.5305 308.5718 -12062.4724 -73.6930 455571.3247 -1.8681 -3.6107 SMD 3498200 -17.146 -8.28969 -29.3808 0 0 -15.5099 PRESSURE: 3498200 -11078.1 42.7016 356.8 42.7016 -11701.8 371.519 370.351 369.69 -13209.2 GPRESSURE: 3498200 755.588 6.30704 206.372 -54.8573 495.428 418.222 315.555 249.941 -1152.94 PRESSAVG: 3498200 686.734 14.8685 51.3071 14.8685 315.903 25.0295 62.6671 20.4922 -944.498 GPRESSAVG: 3498200 695.653 15.124 44.2485 6.13109 313.96 18.8546 74.0282 29.0336 -940.538 ENERGY: 3498200 6538.4382 12287.1393 4992.4933 265.0257 -113630.3871 1121.4354 2.2287 0.0000 35088.8252 -53334.8012 307.4265 -88423.6265 -53155.0793 308.3572 -11996.3439 32.6908 454728.1489 19.3800 23.0251 SMD 3498300 -17.2435 -8.68769 -29.4748 0 0 -9.04301 PRESSURE: 3498300 -11105.1 -191.297 143.542 -191.297 -11586.4 215.623 148.903 206.594 -12967.2 GPRESSURE: 3498300 1136.41 -91.5664 102.216 -63.9429 740.824 131.728 162.396 223.792 -1038.19 PRESSAVG: 3498300 708.882 -49.0725 119.398 -49.0725 338.224 127.188 125.435 123.148 -1072.55 GPRESSAVG: 3498300 714.287 -43.0948 113.679 -42.9751 345.218 130.497 120.418 116.591 -1067.81 ENERGY: 3498300 6417.4186 12320.3938 4985.5863 265.8112 -113865.5651 1369.5482 2.3865 0.0000 35253.3478 -53251.0728 308.8679 -88504.4206 -53065.2581 308.2885 -11886.2294 279.6807 454534.7455 -8.4803 -2.7683 SMD 3498400 -17.2181 -8.78159 -29.4543 0 0 -10.5396 PRESSURE: 3498400 -11996 -667.246 -52.1497 -667.246 -12044 -324.838 -51.1308 -334.466 -12983.7 GPRESSURE: 3498400 419.84 -288.588 30.7876 -380.414 313.341 -11.9898 3.53783 -132.592 -1034.95 PRESSAVG: 3498400 893.212 25.3089 115.563 25.3089 309.808 70.7073 120.503 63.0262 -1089.64 GPRESSAVG: 3498400 892.642 18.9526 116.862 30.3058 299.932 59.6908 109.885 65.7866 -1095.87 ENERGY: 3498400 6449.5664 12247.4051 5030.9795 279.7565 -113604.4801 1331.8185 2.5117 0.0000 35085.4191 -53177.0234 307.3966 -88262.4425 -52983.5625 308.8453 -12341.2328 -100.5905 455592.6282 37.7918 32.2351 SMD 3498500 -16.9782 -8.90154 -29.5646 0 0 -2.94888 PRESSURE: 3498500 -11823.5 -162.284 -99.1102 -162.284 -11862.6 -382.315 -100.582 -401.899 -13137.3 GPRESSURE: 3498500 638.61 60.2799 -25.1595 -35.4468 853.539 3.0195 -141.476 -57.6799 -1000.68 PRESSAVG: 3498500 613.854 4.73786 61.6627 4.73786 434.918 10.613 64.6452 -0.479002 -986.246 GPRESSAVG: 3498500 614.635 17.5425 64.9688 -4.46284 433.34 16.9238 66.1173 6.11297 -987.764 ENERGY: 3498500 6485.8132 12171.6520 4991.4611 253.6800 -113733.0477 1527.6370 4.1513 0.0000 35112.1961 -53186.4571 307.6312 -88298.6531 -52998.7083 308.5314 -12274.4836 163.8239 455328.3008 20.8420 20.0702 SMD 3498600 -16.8843 -8.9219 -29.6353 0 -0 1.8979 PRESSURE: 3498600 -11212.5 -164.186 179.905 -164.186 -12076.1 -142.717 186.918 -156.861 -12707.2 GPRESSURE: 3498600 1008.19 -30.7862 -16.44 47.4384 299.636 -127.791 137.279 -27.9433 -673.821 PRESSAVG: 3498600 679.791 19.8809 69.749 19.8809 434.192 24.3943 72.3137 4.91013 -1164.02 GPRESSAVG: 3498600 673.232 4.67353 68.7827 21.9205 436.386 42.1106 77.8488 -10.9596 -1156.36 ENERGY: 3498600 6476.3594 12381.8894 4923.5412 247.0115 -113899.0862 1460.0941 2.5980 0.0000 35203.3125 -53204.2802 308.4295 -88407.5926 -53016.2843 309.0472 -11998.6124 211.3340 455332.6643 -16.6795 -15.5820 SMD 3498700 -16.8481 -9.17955 -29.161 0 0 -31.1263 PRESSURE: 3498700 -11613.5 117.45 110.707 117.45 -12025.6 -264.72 105.266 -275.229 -12794.3 GPRESSURE: 3498700 759.713 193.35 -29.8685 191.46 296.006 -46.27 167.448 -142.77 -876.067 PRESSAVG: 3498700 636.278 24.989 91.7524 24.989 318.953 -34.2676 91.7699 -45.8091 -887.192 GPRESSAVG: 3498700 629.091 25.5613 86.8486 24.1521 325.148 -48.2074 85.6025 -39.7708 -894.344 ENERGY: 3498700 6506.6542 12225.6522 5011.6607 251.0765 -113607.0950 1268.6034 1.7284 0.0000 35135.9715 -53205.7481 307.8395 -88341.7197 -53019.4778 308.7285 -12144.4528 59.8841 454970.8895 22.6794 19.9650 SMD 3498800 -17.1058 -8.94666 -29.346 0 0 -18.3446 PRESSURE: 3498800 -11523.8 -24.7165 57.4557 -24.7165 -12043.9 -120.937 55.3202 -126.808 -12994.7 GPRESSURE: 3498800 791.161 -48.3371 -2.82755 115.02 352.293 -153.171 18.908 3.42678 -950.796 PRESSAVG: 3498800 727.568 63.2908 151.342 63.2908 380.798 -54.7735 149.625 -63.8675 -1051.28 GPRESSAVG: 3498800 734.668 66.3944 154.198 62.9393 378.418 -52.6582 161.18 -51.9597 -1051.94 ENERGY: 3498800 6449.3255 12200.7247 4995.3151 249.8273 -113587.8991 1354.3315 2.0057 0.0000 35136.3404 -53200.0288 307.8428 -88336.3692 -53009.4065 309.4386 -12187.4541 64.2193 455059.6516 19.0278 20.3815 SMD 3498900 -17.2909 -8.95648 -29.6262 0 -0 1.05656 PRESSURE: 3498900 -11852.2 75.2776 28.9781 75.2776 -12224.8 31.8274 28.9856 22.2343 -13463 GPRESSURE: 3498900 621.248 138.999 -103.118 -46.8938 212.377 163.784 -25.0475 60.8828 -1244.75 PRESSAVG: 3498900 673.414 33.8117 101.31 33.8117 297.636 -97.2196 104.517 -104.065 -1019.72 GPRESSAVG: 3498900 671.29 27.0133 96.9888 29.1057 298.822 -90.0417 112.248 -103.057 -1012.59 ENERGY: 3498900 6604.9800 12279.0988 4954.7783 239.5970 -113820.4484 1282.5160 1.8626 0.0000 35344.9162 -53112.6995 309.6702 -88457.6156 -52934.8704 309.1601 -12513.3403 -137.0425 455266.0669 -16.2222 -14.1580 SMD 3499000 -17.1815 -9.24222 -29.2803 0 0 -23.0485 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3499000 -11167.8 -168.562 -56.398 -168.562 -11494.1 -75.1045 -64.0137 -85.6304 -13224 GPRESSURE: 3499000 1341.11 -144.433 150.335 -118.064 776.528 64.3543 67.064 -116.89 -870.853 PRESSAVG: 3499000 661.582 108.989 9.59732 108.989 379.987 38.7392 3.39923 29.167 -1058.03 GPRESSAVG: 3499000 658.745 116.558 8.01428 110.891 370.734 29.3999 -8.08855 28.1858 -1056.67 TIMING: 3499000 CPU: 81432.2, 0.0232952/step Wall: 81432.2, 0.0232952/step, 16.1837 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3499000 6540.9876 12194.5663 4955.2985 259.6507 -113663.5352 1365.8006 2.0120 0.0000 35196.7245 -53148.4949 308.3718 -88345.2194 -52967.3490 308.4421 -11961.9706 415.5960 454327.8338 -5.4884 -9.0649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3499000 WRITING COORDINATES TO DCD FILE AT STEP 3499000 WRITING COORDINATES TO RESTART FILE AT STEP 3499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3499000 FINISHED WRITING RESTART VELOCITIES SMD 3499100 -17.1812 -9.31304 -29.2115 0 0 -27.8961 PRESSURE: 3499100 -11794.3 325.425 -165.726 325.425 -11917.7 -136.928 -168.615 -145.501 -13752.7 GPRESSURE: 3499100 160.543 250.255 79.5526 -10.8666 -123.748 78.5739 110.954 180.515 -1697.25 PRESSAVG: 3499100 697.179 144.204 62.2786 144.204 393.042 92.8803 56.9509 83.2098 -1073.05 GPRESSAVG: 3499100 687.348 136.195 78.5031 150.164 401.971 84.8472 48.0061 84.0621 -1078.92 ENERGY: 3499100 6528.3501 12365.5437 5018.3036 242.8950 -113262.8309 844.4788 1.3968 0.0000 35079.8888 -53181.9740 307.3482 -88261.8629 -52995.8260 309.6373 -12488.2394 -553.4852 455360.2420 5.7235 3.4671 SMD 3499200 -17.443 -9.27516 -29.1845 0 0 -29.8398 PRESSURE: 3499200 -11339.2 308.937 -161.386 308.937 -11518.1 -58.2881 -162.581 -64.1701 -12487.3 GPRESSURE: 3499200 1019.88 184.716 -189.041 42.8471 329.696 75.9633 -224.713 -111.966 -751.66 PRESSAVG: 3499200 577.615 137.244 138.167 137.244 332.685 110.705 137.608 101.805 -953.453 GPRESSAVG: 3499200 594.305 138.389 126.938 141.658 336.141 120.626 144.721 88.7176 -958.825 ENERGY: 3499200 6395.2932 12336.4909 4996.3001 252.8488 -113432.0988 1241.7098 1.5234 0.0000 35087.5382 -53120.3944 307.4152 -88207.9326 -52933.5114 308.7552 -11781.5235 199.3039 455318.2621 -14.3841 -9.4598 SMD 3499300 -17.9571 -9.09494 -29.052 0 0 -39.1171 PRESSURE: 3499300 -11445.7 381.227 -81.3277 381.227 -12052 91.8097 -75.2214 82.6907 -13499.9 GPRESSURE: 3499300 630.181 97.7058 78.2351 145.806 220.683 210.547 75.1473 39.6921 -1290.07 PRESSAVG: 3499300 754.471 147.027 -8.92689 147.027 456.896 102.003 -8.05315 93.4485 -1050.11 GPRESSAVG: 3499300 747.874 145.461 -0.611295 146.226 451.31 98.6065 -22.483 97.0676 -1047.22 ENERGY: 3499300 6460.7669 12206.5881 5002.7865 247.2223 -113431.7576 1084.3881 0.7897 0.0000 35410.2476 -53018.9683 310.2426 -88429.2159 -52831.8363 309.2367 -12332.5274 -146.4034 455508.5528 53.7514 50.6536 SMD 3499400 -18.3217 -9.09809 -29.1395 0 0 -33.1102 PRESSURE: 3499400 -11705.4 330.179 111.583 330.179 -11652.4 139.565 121.08 133.634 -12824.1 GPRESSURE: 3499400 837.657 376.117 132.119 260.106 718.248 13.3696 180.19 169.426 -682.841 PRESSAVG: 3499400 703.347 142.266 31.7048 142.266 350.219 67.3309 37.0081 60.3847 -1174.8 GPRESSAVG: 3499400 710.239 155.771 21.404 132.437 357.632 58.8841 57.2142 66.0596 -1175.82 ENERGY: 3499400 6470.0940 12239.0892 4992.6051 247.2624 -113493.1756 1226.1344 0.8463 0.0000 35259.6168 -53057.5274 308.9228 -88317.1442 -52873.1332 309.3488 -12060.6480 291.0211 455096.4945 -40.4104 -35.9816 SMD 3499500 -18.3866 -9.33557 -29.3256 0 0 -20.2437 PRESSURE: 3499500 -11304.9 114.188 -89.6815 114.188 -12494.5 90.7741 -72.4486 85.182 -13478.4 GPRESSURE: 3499500 784.992 54.9297 49.6095 47.5375 101.779 79.9293 -36.597 47.8081 -1287.23 PRESSAVG: 3499500 804.21 79.2927 23.0411 79.2927 416.481 37.8999 38.6399 30.4762 -1162.98 GPRESSAVG: 3499500 800.091 78.0185 29.9604 88.1963 423.024 42.8019 33.782 24.4289 -1161.58 ENERGY: 3499500 6515.1227 12172.7062 4972.5439 283.9766 -113730.7907 1323.7595 1.1403 0.0000 35341.1117 -53120.4297 309.6368 -88461.5414 -52930.2126 308.8539 -12425.9546 -133.4870 455416.8420 19.2377 20.5131 SMD 3499600 -18.0437 -9.61634 -29.4444 0 0 -12.0617 PRESSURE: 3499600 -11652.7 153.125 -0.269272 153.125 -12541.6 168.242 10.6245 160.264 -13478.7 GPRESSURE: 3499600 578.742 104.244 16.5791 45.6511 64.5536 343.611 -126.261 164.339 -1273.12 PRESSAVG: 3499600 845.535 48.7598 60.5527 48.7598 375.308 49.922 77.7064 41.0395 -1189.89 GPRESSAVG: 3499600 838.199 58.8721 64.6102 33.6434 361.518 53.1174 70.683 40.042 -1189.41 ENERGY: 3499600 6466.6823 12127.3386 5069.5583 229.5053 -113247.2097 1106.2799 1.2907 0.0000 35136.3293 -53110.2253 307.8427 -88246.5547 -52924.0366 309.5080 -12557.6674 -209.9400 455777.7273 10.3168 3.4373 SMD 3499700 -17.8229 -9.26474 -29.1739 0 0 -30.9266 PRESSURE: 3499700 -11232.9 70.2365 352.173 70.2365 -11709.7 -52.9279 362.264 -57.2779 -12379.7 GPRESSURE: 3499700 924.295 79.2596 204.529 308.719 823.906 -163.984 34.1682 41.6515 -370.324 PRESSAVG: 3499700 800.545 138.531 36.1682 138.531 214.77 53.072 48.2733 49.4895 -1045.95 GPRESSAVG: 3499700 812.903 129.707 22.5195 144.867 207.961 44.3671 52.3562 51.136 -1041.29 ENERGY: 3499700 6476.8327 12323.8563 4970.6501 249.3095 -113680.4347 1279.2878 1.3740 0.0000 35269.9786 -53109.1457 309.0136 -88379.1243 -52924.3535 309.2380 -11774.0721 459.2924 454708.1086 -10.2133 -6.8069 SMD 3499800 -17.8919 -8.79168 -28.7774 0 0 -58.5406 PRESSURE: 3499800 -10955.6 -178.793 157.913 -178.793 -12081.8 391.089 161.992 387.752 -13052.9 GPRESSURE: 3499800 837.107 -118.17 -31.7557 6.24383 347.085 219.52 49.3449 312.138 -1148.59 PRESSAVG: 3499800 907.457 103.891 81.3606 103.891 285.598 12.5256 85.4483 11.8024 -1080.69 GPRESSAVG: 3499800 900.373 96.2625 94.0229 102.394 297.392 25.4291 94.7965 13.0821 -1079.91 ENERGY: 3499800 6425.8860 12197.1340 4967.4706 259.9604 -113635.4829 1318.3425 0.7937 0.0000 35411.5490 -53054.3467 310.2540 -88465.8957 -52866.1697 309.7638 -12030.1054 11.8683 454430.7924 37.4557 39.2855 SMD 3499900 -18.3574 -8.80696 -28.7833 0 0 -58.2034 PRESSURE: 3499900 -11179.4 229.052 259.025 229.052 -12376.9 564.238 263.78 553.246 -13349.7 GPRESSURE: 3499900 1087.5 86.7987 176.031 159.277 204.016 525.456 187.502 227.502 -1059.45 PRESSAVG: 3499900 917.743 51.1001 111.528 51.1001 203.996 133.8 116.193 126.473 -1190.92 GPRESSAVG: 3499900 920.197 65.0554 117.072 57.0562 205.596 129.699 109.696 118.515 -1194.96 ENERGY: 3499900 6546.1234 12346.1033 4947.4824 246.0874 -113685.5498 1385.4401 1.0447 0.0000 35113.0169 -53100.2514 307.6384 -88213.2684 -52912.8988 309.5620 -12301.9773 77.3584 453531.7811 -23.0618 -23.0564 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3500000 -18.5896 -9.02875 -28.7626 0 0 -59.7089 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3500000 -12103.6 221.272 -13.9713 221.272 -12704 283.359 -3.80919 270.796 -14267.1 GPRESSURE: 3500000 150.342 -5.57658 -68.5445 -134.964 -362 171.764 52.2098 183.495 -1773.07 PRESSAVG: 3500000 853.611 70.4138 111.245 70.4138 236.942 63.9946 116.903 51.5471 -1051.4 GPRESSAVG: 3500000 859.207 54.4537 104.346 68.0193 227.669 58.626 115.509 62.5592 -1050.07 TIMING: 3500000 CPU: 81455.7, 0.0235343/step Wall: 81455.7, 0.0235343/step, 16.3432 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500000 6515.0885 12300.1779 4956.0123 247.0179 -113347.9986 947.9796 1.4615 0.0000 35337.0910 -53043.1698 309.6016 -88380.2608 -52845.5075 309.6408 -13024.8802 -661.5759 455380.9989 13.0514 12.2690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500000 WRITING COORDINATES TO DCD FILE AT STEP 3500000 WRITING COORDINATES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART VELOCITIES SMD 3500100 -18.487 -9.07547 -29.0057 0 0 -42.8881 PRESSURE: 3500100 -11760.9 48.1498 -42.5097 48.1498 -11989.3 -146.495 -37.8132 -157.383 -13848.2 GPRESSURE: 3500100 351.78 -16.6083 89.4515 -165.627 124.783 -166.796 82.2358 -130.753 -1463.13 PRESSAVG: 3500100 918.409 -13.2869 149.244 -13.2869 198.586 12.6301 154.56 2.09003 -1135.55 GPRESSAVG: 3500100 915.572 -12.4191 139.972 -11.1554 204.246 6.61291 161.707 -0.740047 -1139.91 ENERGY: 3500100 6438.5133 12340.0709 5043.4109 246.9504 -113601.7435 1142.4759 1.7457 0.0000 35353.5812 -53034.9951 309.7461 -88388.5764 -52844.5932 308.9713 -12532.8221 -328.8544 454801.5219 -6.1835 -6.6982 SMD 3500200 -17.8157 -9.02123 -29.0968 0 0 -36.631 PRESSURE: 3500200 -11629.6 -180.169 -222.431 -180.169 -12357.2 129.949 -236.113 111.39 -13087.5 GPRESSURE: 3500200 896.814 -236.316 -68.6056 -280.622 449.504 165.919 9.13886 197.188 -861.991 PRESSAVG: 3500200 828.145 -25.7207 38.3332 -25.7207 294.69 108.796 31.8153 97.3934 -1064.22 GPRESSAVG: 3500200 832.099 -22.04 33.1397 -27.7634 301.295 126.62 20.9733 95.0554 -1067.52 ENERGY: 3500200 6576.8539 12281.4570 5019.9457 258.4060 -113828.0240 1277.4168 1.5065 0.0000 35440.7101 -52971.7280 310.5095 -88412.4381 -52781.0671 310.0412 -12358.1148 161.4425 454186.9825 19.5374 21.9572 LDB: ============= START OF LOAD BALANCING ============== 81504.8 LDB: ============== END OF LOAD BALANCING =============== 81504.8 SMD 3500300 -17.3123 -9.60085 -29.1148 0 0 -35.4473 PRESSURE: 3500300 -11171.3 -180.714 -206.247 -180.714 -11866.1 164.421 -218.999 146.691 -12842.1 GPRESSURE: 3500300 877.007 -236.73 -245.14 -152.206 517.972 1.7358 -253.393 3.58966 -799.349 PRESSAVG: 3500300 691.088 -18.3179 -5.77358 -18.3179 405.678 25.3674 -18.9287 2.86513 -1065.84 GPRESSAVG: 3500300 689.685 -12.7707 3.57142 -13.2253 402.973 24.849 -6.47881 -1.68236 -1065.71 ENERGY: 3500300 6366.4064 12311.5803 5025.8909 239.3360 -113444.9361 1131.4954 1.3984 0.0000 35423.5342 -52945.2944 310.3590 -88368.8286 -52750.2803 310.2602 -11959.8314 198.5432 454415.5277 10.3087 8.9835 LDB: ============= START OF LOAD BALANCING ============== 81507.1 LDB: TIME 81507.1 LOAD: AVG 1.54155 MAX 1.58767 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2606 LDB: TIME 81507.1 LOAD: AVG 1.54155 MAX 1.58767 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2606 LDB: ============== END OF LOAD BALANCING =============== 81507.1 SMD 3500400 -17.488 -9.96018 -29.1443 0 0 -33.4674 PRESSURE: 3500400 -11057.7 -148.605 -253.108 -148.605 -11620.1 119.016 -267.579 100.87 -12845.5 GPRESSURE: 3500400 959.335 -224.342 -148.358 -136.224 697.308 140.965 -117.196 35.412 -931.826 PRESSAVG: 3500400 702.517 -62.9284 10.5857 -62.9284 329.763 57.9225 3.99141 40.8943 -1073.09 GPRESSAVG: 3500400 702.46 -66.0284 16.2957 -71.334 319.965 43.362 5.5669 47.6607 -1070.09 ENERGY: 3500400 6451.9860 12392.4792 5013.8784 251.9023 -113588.8678 1381.4808 2.9583 0.0000 35198.5279 -52895.6548 308.3876 -88094.1827 -52703.2769 309.7383 -11841.0851 241.6059 453419.5523 -13.6037 -15.8900 SMD 3500500 -17.7524 -9.11957 -28.8838 0 0 -51.6354 PRESSURE: 3500500 -11536.9 123.621 -356.573 123.621 -12633.4 69.2707 -367.192 47.2763 -13262.9 GPRESSURE: 3500500 414.582 -24.5935 -209.266 92.2365 -61.0918 175.184 -142.01 237.307 -1103.44 PRESSAVG: 3500500 865.147 -10.7951 17.091 -10.7951 207.869 117.95 2.00801 98.0254 -1068.78 GPRESSAVG: 3500500 861.857 -6.77431 6.20242 -13.0391 223.636 136.249 -4.62046 88.4879 -1073.29 ENERGY: 3500500 6485.8011 12249.8065 5069.0727 254.3554 -113433.4804 1169.2313 2.9927 0.0000 35288.6429 -52913.5778 309.1771 -88202.2207 -52725.7082 309.1807 -12477.7145 -249.9848 454485.1333 1.4130 4.0666 SMD 3500600 -17.6351 -9.06035 -29.0017 0 0 -43.5142 PRESSURE: 3500600 -11671.5 -167.423 -107.102 -167.423 -12006.7 75.6176 -114.725 50.3102 -12883.1 GPRESSURE: 3500600 685.55 -46.5375 -84.387 48.7381 396.804 142.311 -57.6802 43.696 -679.552 PRESSAVG: 3500600 713.972 -34.2025 36.1887 -34.2025 397.375 20.3462 30.9567 -6.48428 -1070.86 GPRESSAVG: 3500600 707.283 -35.3155 43.2703 -26.8944 388.59 16.602 31.6385 -2.24094 -1062.96 ENERGY: 3500600 6406.8843 12296.7330 5084.8355 233.6549 -113395.9542 1220.3914 3.3766 0.0000 35184.5239 -52965.5544 308.2649 -88150.0783 -52775.5599 309.0504 -12187.1287 134.2673 454419.6723 13.4944 10.9722 SMD 3500700 -17.5959 -9.39517 -29.2421 0 0 -26.8818 PRESSURE: 3500700 -11593.5 -169.479 205.5 -169.479 -11999.8 105.279 196.499 84.2826 -13460.8 GPRESSURE: 3500700 712.635 -68.687 351.843 -158.711 378.715 142.976 124.904 217.807 -1249.86 PRESSAVG: 3500700 718.814 -18.8476 84.6679 -18.8476 289.771 20.0693 74.6364 -5.59008 -1033.82 GPRESSAVG: 3500700 721.878 -23.2059 88.7381 -15.3908 287.842 16.719 74.3274 -14.8611 -1034.07 ENERGY: 3500700 6522.7457 12360.5288 5008.7286 250.8857 -113660.5895 1277.6986 3.4886 0.0000 35326.5794 -52909.9340 309.5095 -88236.5135 -52731.5315 310.0077 -12351.3998 -52.8379 454006.1974 -8.4123 -8.1156 SMD 3500800 -17.9298 -9.12061 -29.2381 0 0 -27.2294 PRESSURE: 3500800 -11499.6 133.998 10.7036 133.998 -11949.1 -113.178 2.83798 -128.359 -13058.7 GPRESSURE: 3500800 845.229 128.924 193.786 125.148 494.596 17.9924 75.4241 110.568 -983.883 PRESSAVG: 3500800 773.262 -9.55607 111.972 -9.55607 307.577 46.1623 103.454 28.1563 -1094.32 GPRESSAVG: 3500800 781.118 -14.6339 108.583 -6.18351 304.312 48.5919 92.5819 31.7293 -1097.74 ENERGY: 3500800 6465.4526 12393.1435 5021.1380 244.1216 -113434.0136 1090.6347 3.6774 0.0000 35218.8051 -52997.0407 308.5653 -88215.8458 -52812.8799 310.5866 -12169.1395 118.6474 454295.5118 -4.4924 -4.1025 SMD 3500900 -18.3265 -8.85093 -29.1525 0 0 -33.2423 PRESSURE: 3500900 -11942.8 -437.827 -243.377 -437.827 -12059.3 -88.5325 -258.435 -104.835 -13022.7 GPRESSURE: 3500900 707.242 -380.891 -167.127 -317.036 129.286 34.9384 -263.762 63.3851 -1105.72 PRESSAVG: 3500900 647.412 -71.6199 -66.954 -71.6199 303.003 69.8499 -80.7892 57.4073 -956.929 GPRESSAVG: 3500900 643.314 -70.0811 -81.5618 -76.7555 302.685 70.7408 -70.7358 64.4461 -952.753 ENERGY: 3500900 6488.9164 12216.1311 5031.2631 236.8881 -113665.1760 1374.3277 3.3427 0.0000 35368.2680 -52946.0389 309.8748 -88314.3069 -52749.8723 310.2594 -12341.5962 -89.7320 455202.8691 -2.1710 -2.2514 SMD 3501000 -18.481 -8.63062 -28.9591 0 0 -46.7508 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3501000 -11476.4 -218.493 224.118 -218.493 -11766.1 -63.7563 217.549 -67.8682 -12457.9 GPRESSURE: 3501000 375.369 -81.0748 74.2975 -184.868 365.978 -38.0243 50.2758 74.2561 -704.628 PRESSAVG: 3501000 664.316 6.67042 75.8752 6.67042 414.705 120.915 65.8353 108.009 -1050.21 GPRESSAVG: 3501000 661.614 7.91196 88.9489 14.1549 419.018 124.878 62.7101 98.0518 -1047.05 TIMING: 3501000 CPU: 81478.9, 0.0232157/step Wall: 81478.9, 0.0232157/step, 16.1156 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3501000 6489.7954 12308.9141 5003.8326 227.5452 -113247.0263 887.2691 2.5796 0.0000 35380.6537 -52946.4367 309.9833 -88327.0904 -52764.5727 310.0294 -11900.1235 12.2396 455587.5212 9.6042 11.1951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3501000 WRITING COORDINATES TO DCD FILE AT STEP 3501000 WRITING COORDINATES TO RESTART FILE AT STEP 3501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3501000 FINISHED WRITING RESTART VELOCITIES SMD 3501100 -18.0964 -8.71763 -29.0041 0 0 -43.6972 PRESSURE: 3501100 -11610.8 166.279 246.156 166.279 -12128 75.4194 248.818 80.6744 -12796.2 GPRESSURE: 3501100 709.37 99.7878 284.518 232.463 183.333 321.244 72.6258 240.921 -651.377 PRESSAVG: 3501100 665.316 2.7233 104.289 2.7233 317.31 64.6263 103.784 66.9445 -1029.96 GPRESSAVG: 3501100 670.535 14.3592 108.951 1.67915 326.605 60.2462 101.901 79.8034 -1042.12 ENERGY: 3501100 6508.3887 12190.4983 5037.7019 231.3393 -113518.6440 1201.6152 1.9157 0.0000 35377.8354 -52969.3495 309.9586 -88347.1850 -52780.3977 309.7317 -12178.3140 80.4420 454763.8746 -15.7770 -14.9939 SMD 3501200 -17.7398 -8.49424 -29.0755 0 0 -38.8051 PRESSURE: 3501200 -11826.4 -3.91407 296.873 -3.91407 -11485.7 -21.2348 295.01 -11.4809 -13436.7 GPRESSURE: 3501200 804.852 176.06 135.753 88.0371 605.955 -60.3387 98.6421 233.261 -1176 PRESSAVG: 3501200 679.991 42.8693 66.093 42.8693 365.562 167.731 69.9307 176.85 -1157.05 GPRESSAVG: 3501200 680.161 25.2147 57.089 40.5864 365.214 166.648 76.8254 176.817 -1154.41 ENERGY: 3501200 6382.1004 12318.3380 5057.9858 251.3861 -113623.8343 1404.3509 1.2863 0.0000 35220.9442 -52987.4426 308.5840 -88208.3869 -52792.4215 309.6614 -12249.6061 78.2676 455013.7712 -37.1667 -36.3441 SMD 3501300 -17.4602 -9.00668 -29.0862 0 0 -38.1307 PRESSURE: 3501300 -11468.2 173.034 93.2788 173.034 -11959.9 565.224 84.7842 577.13 -13358 GPRESSURE: 3501300 658.306 202.46 75.8275 243.265 164.824 496.64 75.7596 429.776 -1070.12 PRESSAVG: 3501300 815.335 -23.1206 8.44081 -23.1206 437.238 85.635 3.35917 99.6335 -1152.01 GPRESSAVG: 3501300 817.97 -16.1353 18.0518 -25.2987 428.299 89.7563 -7.6371 95.9382 -1146.97 ENERGY: 3501300 6383.1890 12326.4015 4959.5551 219.2712 -113447.3939 1186.4009 2.5285 0.0000 35301.6687 -53068.3789 309.2913 -88370.0477 -52874.4728 308.7601 -12262.0296 -82.3294 454956.0420 33.5202 33.0990 SMD 3501400 -17.5299 -8.78149 -28.9384 0 0 -48.468 PRESSURE: 3501400 -11188.1 276.64 -115.862 276.64 -11853.9 171.374 -119.692 169.735 -13448.1 GPRESSURE: 3501400 1092.74 208.772 -164.477 215.402 636.039 56.0775 -176.108 156.339 -1116.25 PRESSAVG: 3501400 770.749 -26.7921 71.3068 -26.7921 341.358 140.365 63.6975 144.973 -1152.29 GPRESSAVG: 3501400 764.38 -15.5594 61.2312 -29.9472 340.007 141.561 83.8563 147.64 -1146.1 ENERGY: 3501400 6371.5496 12222.1516 5046.1092 241.5087 -113386.3073 1118.9420 2.6476 0.0000 35335.6267 -53047.7719 309.5888 -88383.3987 -52858.9315 309.2577 -12163.3597 204.1743 454972.0763 -13.3943 -13.9055 SMD 3501500 -18.1386 -8.76982 -28.9039 0 0 -50.9357 PRESSURE: 3501500 -11853.7 115.539 -180.868 115.539 -12028.1 -19.1123 -180.787 -27.7422 -13246.5 GPRESSURE: 3501500 512.294 -122.464 37.9524 147.403 296.306 -47.4223 11.0699 -55.0256 -914.843 PRESSAVG: 3501500 596.891 100.257 46.2585 100.257 382.162 101.196 47.7185 96.3273 -978.828 GPRESSAVG: 3501500 596.572 97.7386 46.8036 98.5421 383.024 95.1668 38.9921 94.2449 -984.793 ENERGY: 3501500 6536.7770 12240.1170 5060.7200 234.7978 -113553.5370 1079.8044 1.9229 0.0000 35349.3731 -53050.0249 309.7092 -88399.3980 -52860.7432 310.1934 -12376.0920 -35.4145 454932.3904 0.0753 -1.7325 SMD 3501600 -18.027 -9.10766 -28.8807 0 0 -52.6134 PRESSURE: 3501600 -11451 28.7174 258.176 28.7174 -12062.1 98.3472 263.427 96.0924 -13983 GPRESSURE: 3501600 882.794 31.1894 202.798 107.299 142.253 4.38257 291.233 126.594 -1707.32 PRESSAVG: 3501600 799.27 -14.5917 51.5774 -14.5917 471.961 124.328 53.5458 117.111 -1185.06 GPRESSAVG: 3501600 798.821 -17.3383 59.1048 -17.3255 473.7 124.981 47.8467 113.783 -1187.74 ENERGY: 3501600 6507.9000 12255.1674 5012.9737 232.8852 -113681.5450 1334.2116 1.5194 0.0000 35334.1173 -53002.7704 309.5756 -88336.8877 -52812.9978 309.2250 -12498.6887 -227.4262 454570.9747 28.7234 28.2590 SMD 3501700 -17.4447 -9.32489 -29.2134 0 0 -29.5734 PRESSURE: 3501700 -10604 111.329 -68.0207 111.329 -11684.8 18.929 -67.481 23.293 -13159.7 GPRESSURE: 3501700 1447.38 82.8759 12.2517 177.156 513.906 14.208 -201.616 -80.5663 -1005.18 PRESSAVG: 3501700 797.327 50.3216 -65.0672 50.3216 354.663 7.75501 -58.3452 8.50474 -1087.48 GPRESSAVG: 3501700 797.731 58.4514 -65.3001 53.5081 351.136 12.4724 -56.9586 21.7357 -1088.53 ENERGY: 3501700 6452.4666 12271.6524 4978.4177 236.5206 -113555.2917 1331.2370 2.6120 0.0000 35438.5516 -52843.8338 310.4905 -88282.3854 -52653.4496 309.6493 -11816.1643 318.7009 455921.4712 21.5017 20.1116 SMD 3501800 -17.6622 -9.42504 -29.3683 0 0 -18.8783 PRESSURE: 3501800 -11614.4 350.097 -2.97854 350.097 -11678.1 255.89 1.67944 252.236 -12549.4 GPRESSURE: 3501800 769.606 265.371 -44.0653 171.038 362.628 226.64 194.921 258.444 -784.982 PRESSAVG: 3501800 716.786 121.646 19.8011 121.646 310.971 222.359 23.0447 224.219 -1019.64 GPRESSAVG: 3501800 722.887 112.012 32.8239 111.914 310.864 215.426 16.9493 223.924 -1018.39 ENERGY: 3501800 6506.6631 12308.7998 5070.7235 247.8456 -113457.8763 1221.8536 1.4071 0.0000 35237.8341 -52862.7495 308.7320 -88100.5836 -52678.9293 310.1336 -11947.3031 115.7506 455918.5828 2.7065 5.1189 SMD 3501900 -17.9914 -9.30262 -29.5145 0 0 -8.78786 PRESSURE: 3501900 -11779 -78.7725 -278.372 -78.7725 -12246.6 71.3716 -273.925 55.7919 -13373.6 GPRESSURE: 3501900 426.295 -246.526 -443.351 -45.9817 -17.7206 80.7049 -241.936 -54.9048 -1483.01 PRESSAVG: 3501900 730.515 -53.4288 43.542 -53.4288 274.779 1.90491 47.7126 -7.61155 -1024.81 GPRESSAVG: 3501900 726.882 -50.0856 32.7263 -41.121 276.708 6.95892 49.1452 -6.5537 -1023.53 ENERGY: 3501900 6488.6412 12236.0086 5012.2152 244.0373 -113125.6841 887.4789 1.2434 0.0000 35286.3399 -52969.7195 309.1570 -88256.0595 -52783.6872 309.6717 -12466.3884 -358.1442 456678.2109 -6.5048 -6.6458 SMD 3502000 -17.5796 -9.50797 -29.6269 0 0 -1.04913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3502000 -11359.8 14.6562 -68.889 14.6562 -12090.1 461.844 -63.2498 454.769 -13633.5 GPRESSURE: 3502000 686.74 116.115 28.7679 118.003 144.828 295.634 -41.1062 67.8671 -1599.8 PRESSAVG: 3502000 860.203 9.97526 54.1629 9.97526 259.771 100.412 55.165 89.4818 -1076.82 GPRESSAVG: 3502000 864.116 -3.92731 54.5468 10.9992 255.834 94.8784 62.0265 78.8128 -1075.97 TIMING: 3502000 CPU: 81502.2, 0.023255/step Wall: 81502.2, 0.023255/step, 16.1364 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3502000 6412.4815 12484.2899 5031.6663 249.1927 -113492.3402 1132.5724 1.8671 0.0000 35357.9558 -52822.3145 309.7844 -88180.2702 -52630.3427 310.6431 -12361.0991 -256.0785 455689.6764 14.3855 14.6597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3502000 WRITING COORDINATES TO DCD FILE AT STEP 3502000 WRITING COORDINATES TO RESTART FILE AT STEP 3502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3502000 FINISHED WRITING RESTART VELOCITIES SMD 3502100 -17.4113 -9.48821 -29.5289 0 0 -7.92608 PRESSURE: 3502100 -10947.1 -335.599 -35.7118 -335.599 -12135.7 193.42 -35.2845 189.874 -13108.7 GPRESSURE: 3502100 1171.11 19.0427 27.652 -15.2683 109.633 63.1383 -56.6143 109.233 -861.846 PRESSAVG: 3502100 872.945 -108.554 176.398 -108.554 257.622 49.9548 180.131 45.7005 -1114.23 GPRESSAVG: 3502100 867.589 -96.6534 178.398 -117.86 262.857 43.92 174.483 48.0799 -1117.5 ENERGY: 3502100 6515.6486 12327.7364 5017.0372 240.1957 -113840.0553 1425.3487 2.2497 0.0000 35459.3930 -52852.4459 310.6731 -88311.8390 -52656.6082 310.5956 -12063.8637 139.6319 455859.2013 5.4451 4.3161 SMD 3502200 -17.083 -9.1118 -29.1317 0 0 -35.5959 PRESSURE: 3502200 -11318.9 -44.6301 -133.937 -44.6301 -12008.2 -230.869 -112.058 -231.396 -12777 GPRESSURE: 3502200 976.776 67.4636 -72.7559 310.164 289.59 -328.519 -56.5365 -223.502 -816.983 PRESSAVG: 3502200 859.969 32.2138 70.0903 32.2138 163.683 33.0662 80.063 30.3734 -1063.74 GPRESSAVG: 3502200 861.222 28.8906 68.5914 37.066 159.796 43.6625 77.0371 33.2713 -1053.9 ENERGY: 3502200 6422.0412 12393.5357 5009.8806 260.9087 -113277.7707 1112.3588 3.3829 0.0000 35274.4803 -52801.1825 309.0531 -88075.6628 -52615.8927 310.0700 -12034.7217 149.7944 456084.7964 -13.3639 -10.9599 SMD 3502300 -17.1625 -9.17763 -29.4936 0 0 -10.5174 PRESSURE: 3502300 -11937.2 80.9478 130.088 80.9478 -12677.1 176.308 148.271 172.077 -13579.1 GPRESSURE: 3502300 548.64 9.13787 252.677 68.5163 -293.746 -16.3495 62.185 104.057 -1389.4 PRESSAVG: 3502300 837.111 82.8091 19.8697 82.8091 288.01 44.7654 38.7062 43.7802 -1157.54 GPRESSAVG: 3502300 839.226 85.6972 16.3183 79.5393 292.612 40.7078 41.7144 48.3719 -1164.74 ENERGY: 3502300 6455.6755 12365.1924 5061.3525 229.6013 -113545.2854 1155.5666 2.7694 0.0000 35469.2238 -52805.9040 310.7593 -88275.1278 -52614.8284 310.4936 -12731.1383 -378.1676 455169.9578 -10.8063 -10.9683 SMD 3502400 -17.162 -9.0237 -29.9839 0 -0 23.4768 PRESSURE: 3502400 -11300 -46.4799 136.835 -46.4799 -11778.4 269.549 154.054 270.276 -13148.4 GPRESSURE: 3502400 1019.21 -177.135 123.631 -109.008 577.614 84.4636 123.594 123.162 -773.126 PRESSAVG: 3502400 763.131 29.6734 150.403 29.6734 400.412 171.068 169.469 168.045 -1035.53 GPRESSAVG: 3502400 767.141 20.872 151.803 28.5859 393.065 170.201 164.487 156.503 -1032.76 ENERGY: 3502400 6337.8244 12346.6652 4992.2952 261.9705 -113519.7888 1104.2915 2.6775 0.0000 35585.6622 -52888.4021 311.7794 -88474.0644 -52699.5444 310.4533 -12075.5964 274.5659 454898.4611 42.6706 42.4813 SMD 3502500 -17.0989 -9.45292 -29.9056 0 -0 17.9685 PRESSURE: 3502500 -11313.3 -17.4241 -25.8729 -17.4241 -12142.4 309.731 -16.6107 307.788 -13163.4 GPRESSURE: 3502500 832.197 -28.3978 -33.2085 -92.0684 236.18 243.288 82.4086 266.623 -1246.06 PRESSAVG: 3502500 704.569 23.6069 26.5762 23.6069 339.208 147.754 34.3901 145.363 -1105.81 GPRESSAVG: 3502500 701.235 27.4623 28.0628 23.6655 345.075 151.771 47.7089 144.806 -1114.14 ENERGY: 3502500 6451.0001 12254.5533 5074.8049 219.8825 -113779.2525 1376.0855 1.7464 0.0000 35451.2542 -52949.9256 310.6018 -88401.1798 -52768.1874 310.3918 -12206.3644 -59.2261 455284.0215 -20.6786 -22.6106 SMD 3502600 -16.8611 -9.85149 -29.7769 0 -0 8.95906 PRESSURE: 3502600 -11351.3 303.214 189.664 303.214 -11953.2 351.437 205.175 345.667 -13223.8 GPRESSURE: 3502600 714.14 113.529 173.938 123.575 271.443 213.447 226.996 302.512 -1377.53 PRESSAVG: 3502600 860.054 16.3957 29.3849 16.3957 307.108 238.339 45.1183 235.919 -1108.37 GPRESSAVG: 3502600 857.267 24.0417 22.4414 16.9589 305.966 237.333 39.3029 242.582 -1104.22 ENERGY: 3502600 6409.0826 12329.8502 4993.7920 243.4039 -113435.8356 1081.1472 2.5277 0.0000 35357.6354 -53018.3968 309.7816 -88376.0322 -52834.4049 309.9742 -12176.0689 -130.6499 455411.1143 19.5986 19.6713 SMD 3502700 -16.6868 -9.75363 -30.0558 0 -0 28.2633 PRESSURE: 3502700 -11612.9 125.365 -110.164 125.365 -11991.5 238.503 -103.223 230.668 -13041.3 GPRESSURE: 3502700 882.215 94.0796 -16.3125 -40.1328 655.34 234.58 -137.171 247.714 -949.213 PRESSAVG: 3502700 532.39 72.7066 78.7227 72.7066 373.944 149.135 86.3582 139.781 -1046.92 GPRESSAVG: 3502700 538.15 60.2256 72.8332 78.441 376.836 142.491 82.0275 141.95 -1049.62 ENERGY: 3502700 6508.8931 12190.2886 5030.0410 268.2496 -113816.4163 1339.7319 1.5389 0.0000 35480.8847 -52996.7884 310.8614 -88477.6732 -52805.9486 309.9071 -12215.2567 196.1141 454516.9614 -46.8619 -44.8788 SMD 3502800 -17.0222 -9.83436 -29.6781 0 -0 1.95059 PRESSURE: 3502800 -11848.7 -16.4218 12.0525 -16.4218 -12256.5 348.958 22.0182 334.062 -13417.8 GPRESSURE: 3502800 437.744 -103.542 177.871 -76.0439 395.347 199.391 151.432 411.979 -1337.09 PRESSAVG: 3502800 581.681 62.2535 54.2574 62.2535 519.256 208.69 62.765 198.48 -1050.81 GPRESSAVG: 3502800 576.13 58.9415 67.7837 56.9144 508.96 213.577 70.1144 197.958 -1052.63 ENERGY: 3502800 6514.7321 12310.1094 5025.4842 235.3385 -113594.2642 1298.8276 2.5113 0.0000 35288.0110 -52919.2499 309.1716 -88207.2610 -52728.9829 310.2652 -12507.6831 -167.9998 455806.0264 16.7081 10.8208 SMD 3502900 -17.2018 -9.25508 -29.7758 0 -0 8.6726 PRESSURE: 3502900 -11596.3 508.861 263.16 508.861 -12106.9 373.813 261.734 370.335 -12864.1 GPRESSURE: 3502900 792.647 314.523 117.803 256.633 638.122 376.355 111.296 484.904 -878.796 PRESSAVG: 3502900 663.004 134.613 39.5607 134.613 411.889 107.467 40.6266 98.1625 -1073.41 GPRESSAVG: 3502900 658.412 142.806 40.7918 134.753 413.414 111.114 33.401 95.2865 -1073.11 ENERGY: 3502900 6558.6512 12265.8947 5101.9388 256.3316 -113827.5592 1345.9955 3.6426 0.0000 35375.1427 -52919.9621 309.9350 -88295.1048 -52730.5588 310.5552 -12189.1234 183.9910 454554.8480 0.4949 -0.4285 SMD 3503000 -17.1458 -9.11829 -29.5731 0 0 -5.48433 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3503000 -11653.6 27.7015 156.536 27.7015 -12161.2 297.581 157.06 298.36 -13327.1 GPRESSURE: 3503000 624.312 1.31421 20.0702 -35.2308 321.496 285.518 258.308 334.909 -1461.46 PRESSAVG: 3503000 639.061 72.8535 117.694 72.8535 344.74 202.847 118.478 204.653 -1015.26 GPRESSAVG: 3503000 639.433 73.0014 105.478 81.3706 347.519 196.305 124.313 193.717 -1013.4 TIMING: 3503000 CPU: 81525.5, 0.0232917/step Wall: 81525.5, 0.0232917/step, 16.1554 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3503000 6555.8031 12285.0243 4994.5195 244.1625 -113469.1654 917.0019 2.1139 0.0000 35583.9124 -52886.6278 311.7641 -88470.5402 -52698.2565 310.9403 -12380.6447 -171.8830 454897.8376 -10.4872 -8.8162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3503000 WRITING COORDINATES TO DCD FILE AT STEP 3503000 WRITING COORDINATES TO RESTART FILE AT STEP 3503000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3503000 FINISHED WRITING RESTART VELOCITIES SMD 3503100 -17.3992 -9.03379 -29.4022 0 0 -17.4228 PRESSURE: 3503100 -11401.4 86.6932 165.042 86.6932 -11365.3 -104.46 167.533 -104.622 -12653.7 GPRESSURE: 3503100 625.54 112.761 185.43 -22.189 487.043 86.6891 251.234 220.933 -871.584 PRESSAVG: 3503100 621.165 -46.8279 57.8744 -46.8279 430.404 152.516 61.2084 149.6 -1020.06 GPRESSAVG: 3503100 626.169 -34.9557 65.4485 -56.6581 430.419 165.035 63.7523 155.035 -1021.96 ENERGY: 3503100 6423.9861 12194.7321 4983.6816 263.5071 -113258.3100 1107.0406 0.8139 0.0000 35557.4891 -52727.0594 311.5326 -88284.5485 -52537.9056 310.5693 -11806.7843 80.3330 455323.0127 10.5028 11.5431 SMD 3503200 -17.9231 -9.0806 -29.3168 0 0 -23.4282 PRESSURE: 3503200 -11678.1 70.2255 -223.874 70.2255 -11577.3 156.455 -213 153.746 -13310.8 GPRESSURE: 3503200 390.108 -18.7957 -44.5551 -161.046 325.325 31.5015 -105.683 63.5423 -1223.56 PRESSAVG: 3503200 678.143 65.8581 10.8602 65.8581 439.577 133.087 21.0664 129.336 -1136.07 GPRESSAVG: 3503200 682.626 52.4368 11.7198 72.288 440.522 124.672 7.32898 123.366 -1130.81 ENERGY: 3503200 6434.7355 12350.4873 4989.3295 266.2385 -113558.1042 1190.4442 1.4356 0.0000 35517.6249 -52807.8088 311.1833 -88325.4337 -52619.9958 310.4623 -12188.7201 -169.3751 455950.4727 -6.1154 -2.5530 SMD 3503300 -17.9619 -8.85554 -29.0805 0 0 -39.9152 PRESSURE: 3503300 -11273.5 -504.588 -394.191 -504.588 -12067.2 240.115 -397.864 235.611 -12891 GPRESSURE: 3503300 1016.66 -350.114 -173.454 -492.247 129.277 48.5836 -254.936 316.902 -885.036 PRESSAVG: 3503300 669.975 -49.4748 16.4932 -49.4748 328.129 165.842 22.0538 162.436 -1038.96 GPRESSAVG: 3503300 671.321 -46.5116 17.6125 -57.3802 336.128 162.867 37.3132 160.053 -1039.04 ENERGY: 3503300 6556.4293 12151.2791 5040.5807 249.9017 -113469.5792 1167.3582 2.0454 0.0000 35447.2879 -52854.6969 310.5671 -88301.9848 -52667.1206 310.3992 -12077.2441 86.9671 454427.3374 -13.6183 -10.5318 SMD 3503400 -17.5507 -9.02356 -29.0656 0 0 -41.0226 PRESSURE: 3503400 -11801.6 -122.497 87.1713 -122.497 -11612.6 -15.3687 75.8578 -30.5743 -13147.3 GPRESSURE: 3503400 677.534 -126.121 49.1773 53.0708 408.963 -3.7437 13.1333 -63.8439 -1153.97 PRESSAVG: 3503400 779.55 -19.1936 0.828437 -19.1936 316.75 17.5673 -9.75596 7.32094 -1029.53 GPRESSAVG: 3503400 779.225 -12.2675 4.36884 -9.06679 310.629 20.5225 -21.6753 13.75 -1029.05 ENERGY: 3503400 6400.0360 12319.7898 5006.0841 257.6420 -113494.1005 1188.4794 1.9674 0.0000 35390.6008 -52929.5009 310.0704 -88320.1017 -52741.6911 310.6571 -12187.1605 -22.4903 454888.1814 22.2569 20.2692 SMD 3503500 -17.5658 -9.06874 -29.12 0 0 -37.3082 PRESSURE: 3503500 -12107.2 93.6538 367.366 93.6538 -11443.2 -10.0176 354.78 -25.1633 -13027.7 GPRESSURE: 3503500 734.005 -2.96543 136.113 -89.304 884.301 -12.977 223.566 54.9859 -686.484 PRESSAVG: 3503500 779.134 -26.2291 -1.37093 -26.2291 361.463 29.119 -10.7569 13.6622 -1083.75 GPRESSAVG: 3503500 782.013 -35.8838 -6.12698 -31.0165 353.535 26.4531 -14.2395 20.9138 -1076.55 ENERGY: 3503500 6466.7883 12288.5604 5061.5776 252.8733 -113554.8468 1337.3086 1.8899 0.0000 35193.9373 -52951.9113 308.3474 -88145.8486 -52766.1023 310.0206 -12192.6975 310.6074 454413.2016 18.9492 19.6646 SMD 3503600 -17.7116 -8.96392 -29.1507 0 0 -35.2441 PRESSURE: 3503600 -11628.7 129.347 674.423 129.347 -11791.5 169.44 657.048 155.043 -13466.8 GPRESSURE: 3503600 707.313 133.894 379.76 96.873 598.234 114.989 474.631 152.783 -1158.32 PRESSAVG: 3503600 798.871 -44.1809 123.175 -44.1809 289.166 154.15 105.731 138.264 -1125.5 GPRESSAVG: 3503600 794.396 -40.2674 118.44 -40.6349 300.017 163.813 110.241 129.06 -1133.27 ENERGY: 3503600 6480.7759 12345.8004 5025.4103 254.0316 -113449.6220 1126.5251 2.3098 0.0000 35352.5659 -52862.2029 309.7372 -88214.7688 -52672.5023 309.6934 -12295.6888 49.0769 454765.2783 -12.4890 -12.9524 SMD 3503700 -17.4525 -9.29754 -29.1329 0 0 -36.5563 PRESSURE: 3503700 -11722.6 13.7472 495.522 13.7472 -11723.4 254.383 489.487 242.859 -13003.8 GPRESSURE: 3503700 464.474 77.1955 287.008 66.4938 607.267 98.5348 205.098 112.481 -1170.93 PRESSAVG: 3503700 724.13 55.4196 178.797 55.4196 363.441 102.375 170.541 89.2339 -988.964 GPRESSAVG: 3503700 721.965 47.8404 186.851 51.678 363.461 90.7502 180.381 100.184 -988.324 ENERGY: 3503700 6473.4225 12305.2740 5002.9265 236.9119 -113570.4621 1276.3156 1.0190 0.0000 35473.5013 -52801.0914 310.7968 -88274.5927 -52604.4600 310.9769 -12149.9396 -33.0620 455269.0176 32.8687 32.3675 SMD 3503800 -17.5288 -9.28373 -29.4938 0 0 -11.5447 PRESSURE: 3503800 -11666.9 -37.2978 46.589 -37.2978 -11719.5 514.558 35.9591 498.021 -13181.6 GPRESSURE: 3503800 907.503 186.239 36.0142 216.441 568.09 557.327 -8.28871 245.105 -822.37 PRESSAVG: 3503800 796.121 92.8532 165.8 92.8532 327.5 181.067 159.454 169.819 -1130.13 GPRESSAVG: 3503800 798.295 95.6396 165.548 93.8389 324.501 198.214 159.156 156.347 -1124.38 ENERGY: 3503800 6462.3210 12302.5317 5089.1914 259.5857 -113738.7767 1412.7700 1.4812 0.0000 35481.1293 -52729.7663 310.8636 -88210.8956 -52544.0758 310.4549 -12189.3357 217.7408 455090.0012 -2.1711 -0.5281 SMD 3503900 -17.6164 -9.64671 -29.6801 0 -0 1.32479 PRESSURE: 3503900 -11617.5 -90.36 -27.1287 -90.36 -12224 255.659 -25.3832 249.357 -13487.8 GPRESSURE: 3503900 644.72 80.3939 110.477 -12.7181 -41.0468 318.528 -36.2879 303.648 -1271.05 PRESSAVG: 3503900 790.439 20.4436 93.6466 20.4436 281.127 159.006 88.6347 146.382 -1065.5 GPRESSAVG: 3503900 789.161 27.3448 94.4545 17.3524 278.283 141.158 84.1328 158.57 -1069.38 ENERGY: 3503900 6377.4048 12384.0576 5043.3453 238.5154 -113129.6649 1025.6363 2.0238 0.0000 35364.4224 -52694.2594 309.8411 -88058.6818 -52498.7484 310.0236 -12443.1097 -222.4582 456647.6344 2.0213 -0.6459 SMD 3504000 -17.8019 -9.64258 -29.9462 0 -0 19.7478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3504000 -11161 -99.9433 172.74 -99.9433 -11907.1 293.401 168.401 283.56 -13124.4 GPRESSURE: 3504000 1261.22 -5.88801 29.5262 -33.9427 359.573 83.4015 208.151 176.949 -957.857 PRESSAVG: 3504000 868.823 53.6702 88.5082 53.6702 295.228 92.3459 85.9013 82.1937 -1072.22 GPRESSAVG: 3504000 871.658 52.2975 77.2504 40.1498 294.563 99.9223 84.6243 73.5808 -1082.31 TIMING: 3504000 CPU: 81548.7, 0.0232497/step Wall: 81548.7, 0.0232497/step, 16.1198 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3504000 6468.1640 12252.5123 5029.1670 252.1383 -113499.0369 1316.3878 2.2610 0.0000 35512.1564 -52666.2501 311.1354 -88178.4065 -52477.6721 310.7245 -12064.1691 220.9773 456106.8807 30.6098 27.9695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3504000 WRITING COORDINATES TO DCD FILE AT STEP 3504000 WRITING COORDINATES TO RESTART FILE AT STEP 3504000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3504000 FINISHED WRITING RESTART VELOCITIES SMD 3504100 -18.0879 -9.11093 -29.3243 0 0 -23.5314 PRESSURE: 3504100 -11594.9 -443.256 77.1298 -443.256 -11950.6 473.775 75.103 465.58 -12516.9 GPRESSURE: 3504100 515.613 -285.243 69.824 -27.038 514.568 366.788 34.8855 239.932 -621.749 PRESSAVG: 3504100 831.636 37.119 60.1466 37.119 259.577 112.181 59.8504 101.396 -1076.6 GPRESSAVG: 3504100 824.686 41.7138 71.957 39.9219 262.225 109.472 57.7174 109.934 -1076.18 ENERGY: 3504100 6532.0091 12273.2591 5059.8468 240.7112 -113756.0670 1680.6512 2.2688 0.0000 35353.4737 -52613.8470 309.7451 -87967.3207 -52428.4541 309.9747 -12020.8215 136.1441 455786.4241 4.8699 3.5758 SMD 3504200 -18.3429 -8.50089 -29.2112 0 0 -31.4589 PRESSURE: 3504200 -11199.5 -84.1663 166.293 -84.1663 -11658.1 5.35187 157.462 -8.02408 -12987.3 GPRESSURE: 3504200 818.09 5.60378 167.769 61.8696 540.225 -107.466 206.109 -38.3606 -870.48 PRESSAVG: 3504200 582.16 22.5912 77.1672 22.5912 353.033 156.841 72.7217 144.542 -908.229 GPRESSAVG: 3504200 584.144 19.4087 78.0479 38.4923 350.484 160.403 71.2804 125.515 -902.388 ENERGY: 3504200 6429.0154 12247.9260 5051.9776 225.6248 -113270.7778 1219.8202 3.6103 0.0000 35525.8493 -52566.9543 311.2554 -88092.8036 -52377.7594 311.3693 -11948.2847 162.6116 456960.3487 8.9878 10.7466 LDB: ============= START OF LOAD BALANCING ============== 81597.8 LDB: ============== END OF LOAD BALANCING =============== 81597.8 SMD 3504300 -18.0717 -8.4824 -29.2566 0 0 -28.377 PRESSURE: 3504300 -11119.3 -139.973 -70.3315 -139.973 -11864.5 -258.086 -72.2902 -276.586 -13473.6 GPRESSURE: 3504300 758.202 128.817 31.0151 87.9695 232.777 -183.047 33.3148 60.5213 -1356.66 PRESSAVG: 3504300 789.292 115.399 155.007 115.399 250.831 72.2654 145.45 54.5585 -1065.65 GPRESSAVG: 3504300 788.091 110.909 143.935 113.034 256.786 76.4201 152.697 74.3152 -1064.96 ENERGY: 3504300 6409.6958 12345.4781 5067.1020 251.6933 -113282.8748 1078.4212 3.9325 0.0000 35641.2407 -52485.3112 312.2664 -88126.5519 -52298.5012 310.8072 -12152.4320 -121.8942 455967.8836 -8.5096 -6.6944 LDB: ============= START OF LOAD BALANCING ============== 81600.1 LDB: TIME 81600.1 LOAD: AVG 1.54585 MAX 1.59846 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2632 LDB: TIME 81600.1 LOAD: AVG 1.54585 MAX 1.59846 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2632 LDB: ============== END OF LOAD BALANCING =============== 81600.1 SMD 3504400 -18.0274 -8.62792 -29.28 0 0 -26.8164 PRESSURE: 3504400 -11789.9 -9.60673 -109.413 -9.60673 -12363 196.209 -122.421 173.296 -13664.5 GPRESSURE: 3504400 236.502 -54.2205 135.35 71.975 -3.53736 231.32 154.325 207.956 -1574.19 PRESSAVG: 3504400 714.62 69.1456 99.4143 69.1456 195.517 48.3071 92.5552 28.3579 -949.111 GPRESSAVG: 3504400 717.718 58.6599 102.878 77.8109 193.087 39.8091 97.3029 27.6152 -956.319 ENERGY: 3504400 6537.4761 12270.7388 5074.8888 235.9443 -113048.8957 1072.5040 4.5140 0.0000 35271.1472 -52581.6825 309.0239 -87852.8297 -52394.0385 310.9552 -12605.8151 -447.0752 456200.9745 -12.9913 -15.1713 SMD 3504500 -17.7542 -8.83285 -29.6765 0 -0 0.661995 PRESSURE: 3504500 -11293.4 -112.854 -103.368 -112.854 -11732.7 71.6914 -115.986 57.6605 -12937.2 GPRESSURE: 3504500 1140.63 38.6441 98.3158 85.0666 668.811 133.348 -71.3208 5.16666 -768.534 PRESSAVG: 3504500 713.638 -38.2069 92.8515 -38.2069 413.288 124.36 78.8863 106.031 -1149.34 GPRESSAVG: 3504500 723.699 -34.2107 89.5413 -50.0718 415.53 124.519 73.829 90.986 -1146.12 ENERGY: 3504500 6352.9653 12290.7929 5065.2510 263.8853 -113237.7195 1217.0010 1.1170 0.0000 35508.0607 -52538.6463 311.0995 -88046.7070 -52347.7216 311.1090 -11987.7660 346.9701 455066.3874 -7.4719 -2.2964 SMD 3504600 -17.7286 -8.91113 -29.5118 0 0 -10.856 PRESSURE: 3504600 -11951.9 -89.8624 488.065 -89.8624 -12243.4 -76.5176 490.302 -92.2156 -13916.1 GPRESSURE: 3504600 572.307 17.2362 115.59 140.351 125.282 81.938 132.126 196.348 -1556.72 PRESSAVG: 3504600 717.654 37.3656 129.576 37.3656 306.225 95.0943 131.086 81.6985 -959.833 GPRESSAVG: 3504600 705.201 48.6391 130.732 40.9229 301.64 84.2417 124.312 94.0591 -951.252 ENERGY: 3504600 6456.8835 12231.7484 5060.9335 243.2301 -113228.8286 1158.5282 2.6191 0.0000 35480.3356 -52594.5503 310.8566 -88074.8859 -52413.5444 311.0028 -12703.7944 -286.3781 455234.4482 21.3489 18.5295 SMD 3504700 -18.024 -8.62734 -29.2552 0 0 -28.7523 PRESSURE: 3504700 -11435.1 -246.819 -61.2815 -246.819 -11955.7 -137.54 -69.8716 -148.467 -12934.3 GPRESSURE: 3504700 708.795 -52.0091 -86.6482 -226.466 480.867 190.397 -69.8239 -103.518 -870.966 PRESSAVG: 3504700 756.078 13.533 60.3794 13.533 336.212 151.627 55.1479 137.856 -1022 GPRESSAVG: 3504700 745.425 2.88346 59.8722 22.3532 325.92 164.386 55.9145 134.802 -1028.06 ENERGY: 3504700 6447.0082 12300.1830 4995.0138 256.3791 -113019.6744 1102.7055 3.1006 0.0000 35321.4853 -52593.7989 309.4649 -87915.2842 -52412.4335 310.4721 -12108.3557 106.2319 455388.6931 23.4295 14.4292 SMD 3504800 -18.4211 -8.62678 -29.6174 0 0 -3.65349 PRESSURE: 3504800 -10833.3 -28.0876 -103.103 -28.0876 -11199.7 -408.937 -111.966 -427.05 -12478.8 GPRESSURE: 3504800 1104.69 137.262 -20.1908 64.5958 966.251 -68.5014 -93.4975 -230.973 -527.391 PRESSAVG: 3504800 720.619 -18.7321 45.1266 -18.7321 266.431 157.841 35.763 143.83 -932.061 GPRESSAVG: 3504800 721.061 -0.499688 52.769 -26.4366 276.914 162.162 37.4785 139.125 -934.471 ENERGY: 3504800 6393.5856 12281.5252 5002.3625 274.7553 -113353.4759 1351.8083 2.8318 0.0000 35470.6376 -52575.9695 310.7717 -88046.6071 -52386.3206 310.6182 -11503.9068 514.5169 455419.5104 18.3294 21.1681 SMD 3504900 -18.3274 -8.86049 -29.7078 0 -0 2.558 PRESSURE: 3504900 -10959.4 -4.5989 58.4468 -4.5989 -11541.3 -2.66902 51.5347 -10.9452 -12975.8 GPRESSURE: 3504900 878.612 -73.1589 247.641 -49.4625 603.674 122.994 129.788 -31.7178 -1209.11 PRESSAVG: 3504900 695.1 78.5595 160.508 78.5595 229.513 97.0881 152.175 84.5249 -1026.59 GPRESSAVG: 3504900 696.397 74.7775 160.282 68.4958 233.986 90.1366 146.387 83.2572 -1026.79 ENERGY: 3504900 6344.8061 12234.5803 4996.6124 243.0335 -113196.5527 1356.1913 1.7730 0.0000 35395.9214 -52623.6348 310.1170 -88019.5562 -52428.6025 310.8608 -11825.4807 91.0596 454773.0005 -33.9922 -32.1340 SMD 3505000 -17.8891 -9.3473 -29.9564 0 -0 19.7603 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3505000 -11430.5 159.129 162.884 159.129 -11859.6 -82.6049 156.377 -89.0381 -13312.2 GPRESSURE: 3505000 650.071 49.15 -12.5059 281.261 339.123 122.847 337.506 78.848 -1387.63 PRESSAVG: 3505000 751.492 124.127 90.6407 124.127 453.122 -50.203 79.8732 -58.4726 -1076.55 GPRESSAVG: 3505000 763.488 114.714 80.8674 134.762 444.285 -60.9964 89.7119 -51.8084 -1067.68 TIMING: 3505000 CPU: 81572, 0.0232745/step Wall: 81572, 0.0232745/step, 16.1305 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3505000 6334.1525 12335.2627 4974.1332 244.1981 -113555.6855 1356.5363 2.9456 0.0000 35667.5697 -52640.8873 312.4971 -88308.4571 -52452.8728 310.8257 -12200.7755 -132.8134 455157.5938 42.6883 46.6967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3505000 WRITING COORDINATES TO DCD FILE AT STEP 3505000 WRITING COORDINATES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART VELOCITIES SMD 3505100 -18.0216 -9.27568 -30.1798 0 -0 35.2123 PRESSURE: 3505100 -11378.6 450.907 45.1076 450.907 -12252.7 -122.629 39.849 -131.444 -13610.7 GPRESSURE: 3505100 808.168 220.778 56.4103 309.068 227.938 56.9357 107.557 -123.223 -1125.06 PRESSAVG: 3505100 765.428 -0.902787 134.342 -0.902787 269.014 -77.2966 130.035 -84.2987 -1184.31 GPRESSAVG: 3505100 769.788 1.20654 138.923 -1.71185 278.512 -61.775 130.109 -94.4158 -1184.8 ENERGY: 3505100 6400.9096 12276.3208 5075.3658 271.3335 -113207.8370 1285.8166 2.7727 0.0000 35261.6519 -52633.6660 308.9407 -87895.3179 -52454.0580 310.6030 -12414.0150 -29.6527 455868.5472 -49.9551 -45.4988 SMD 3505200 -17.9683 -8.94697 -29.6967 0 -0 1.57454 PRESSURE: 3505200 -11308.9 295.38 17.1398 295.38 -12028 259.24 6.34492 257.119 -12864.5 GPRESSURE: 3505200 843.475 271.784 153.283 160.003 425.488 9.04627 14.6368 20.228 -504.998 PRESSAVG: 3505200 776.976 84.2416 127.478 84.2416 272.057 49.9075 115.122 46.1614 -1102.59 GPRESSAVG: 3505200 767.584 85.5585 137.682 85.9043 270.459 44.1735 111.686 50.3333 -1102.75 ENERGY: 3505200 6434.1259 12267.0809 5057.9772 249.6502 -113352.0064 1331.5050 2.6413 0.0000 35332.6923 -52676.3338 309.5631 -88009.0260 -52486.2015 310.1488 -12067.1262 254.6551 454598.6723 -17.8535 -21.5685 SMD 3505300 -17.7509 -8.37114 -29.1294 0 0 -37.9059 PRESSURE: 3505300 -11826.2 105.641 -62.4064 105.641 -12726.4 -24.4839 -72.9131 -23.3674 -14205.3 GPRESSURE: 3505300 243.919 -25.0373 -66.1306 117.501 -64.2678 40.0464 107.965 19.9951 -1722.36 PRESSAVG: 3505300 801.862 129.97 51.3167 129.97 211.607 91.0575 41.123 89.3334 -1125.3 GPRESSAVG: 3505300 802.908 126.171 41.84 121.734 212.723 92.0204 38.6126 89.6788 -1127.54 ENERGY: 3505300 6471.7550 12178.8938 5049.3135 237.7871 -113276.7664 1027.3240 3.2201 0.0000 35585.7077 -52722.7652 311.7798 -88308.4729 -52532.9615 311.4911 -12919.2994 -514.2363 455945.0615 -37.2774 -37.3032 SMD 3505400 -17.6768 -8.65531 -29.1528 0 0 -36.3528 PRESSURE: 3505400 -11581.1 35.1471 -465.031 35.1471 -11868.6 -148.571 -478.491 -147.316 -13398.8 GPRESSURE: 3505400 453.166 77.875 -168.312 -58.1771 321.029 -71.2244 -61.2916 28.7214 -1277.11 PRESSAVG: 3505400 727.284 113.736 -7.04772 113.736 400.199 60.6798 -23.0531 66.6313 -1016.83 GPRESSAVG: 3505400 721.83 120.591 -8.1207 106.982 391.668 63.9859 -10.476 68.8475 -1019.55 ENERGY: 3505400 6423.7200 12258.7045 5045.0703 256.9694 -113082.7834 1162.7209 2.0374 0.0000 35257.5284 -52676.0325 308.9045 -87933.5610 -52490.8159 310.2387 -12282.8405 -167.6373 456570.7686 36.8829 31.3173 SMD 3505500 -17.4602 -9.06442 -29.4756 0 0 -13.994 PRESSURE: 3505500 -11248.7 -216.74 -370.224 -216.74 -11799.4 -254.667 -372.096 -249.74 -12888.7 GPRESSURE: 3505500 743.242 -209.718 -184.359 -111.477 486.697 35.2533 -105.589 -52.5316 -792.841 PRESSAVG: 3505500 571.421 102.457 -89.5408 102.457 374.131 -19.8092 -98.2738 -16.4121 -918.07 GPRESSAVG: 3505500 581.823 97.9138 -80.901 110.417 368.465 -27.8748 -99.3501 -13.2719 -921.739 ENERGY: 3505500 6444.7461 12173.6996 5050.1520 234.0537 -113258.9337 1210.8014 1.9090 0.0000 35527.9901 -52615.5819 311.2742 -88143.5719 -52432.6042 309.9837 -11978.9323 145.6994 455931.0461 9.1604 9.5163 SMD 3505600 -17.3227 -9.01702 -29.2669 0 0 -28.5595 PRESSURE: 3505600 -11340.3 226.473 12.2102 226.473 -12001.1 -167.386 -2.31453 -181.597 -13079 GPRESSURE: 3505600 804.405 205.988 124.589 76.4013 300.599 -40.5729 108.104 84.9185 -927.588 PRESSAVG: 3505600 676.638 19.1891 50.1792 19.1891 384.696 -56.7825 39.3957 -63.498 -1104.51 GPRESSAVG: 3505600 678.385 16.5699 41.9056 20.6736 396.309 -49.1306 33.9077 -64.2081 -1102.18 ENERGY: 3505600 6445.0252 12196.6863 5003.3598 251.7919 -113427.4877 1395.8815 1.6997 0.0000 35471.9701 -52661.0732 310.7833 -88133.0433 -52478.3914 310.5168 -12140.1102 59.1387 455921.2444 -14.3921 -9.1608 SMD 3505700 -17.0506 -8.90889 -28.7857 0 0 -62.0667 PRESSURE: 3505700 -11684.5 -191.743 -287.271 -191.743 -11959.5 0.58783 -311.125 -5.11364 -12944.4 GPRESSURE: 3505700 901.061 -45.769 -269.503 9.58974 473.496 -4.29882 -102.972 137.266 -894.154 PRESSAVG: 3505700 671.46 75.9816 -78.1512 75.9816 299.565 -45.8996 -97.2161 -50.2725 -1057.48 GPRESSAVG: 3505700 672.264 70.9008 -72.3158 84.9889 296.101 -46.2617 -104.43 -44.7771 -1059.15 ENERGY: 3505700 6461.1528 12191.9372 5058.6248 245.4919 -113217.8309 1148.8846 1.7770 0.0000 35389.8387 -52720.1238 310.0638 -88109.9625 -52538.7429 309.9058 -12196.1514 160.1340 455553.9287 -28.8198 -30.2631 SMD 3505800 -17.1513 -9.44993 -29.5691 0 0 -7.70221 PRESSURE: 3505800 -11834.9 203.449 10.5443 203.449 -12376.8 -62.3077 -10.4414 -82.5353 -13258.5 GPRESSURE: 3505800 438.447 212.626 57.3626 361.827 225.702 -121.255 122.037 -54.9615 -1178.41 PRESSAVG: 3505800 714.933 16.1335 -1.94604 16.1335 276.903 81.1108 -25.8864 66.9199 -941.17 GPRESSAVG: 3505800 706.358 20.6073 -7.405 16.7086 277.902 79.5833 -18.066 65.1235 -932.768 ENERGY: 3505800 6389.8703 12366.6903 4990.7647 245.4226 -113446.4434 1170.9917 2.9850 0.0000 35563.4868 -52716.2322 311.5852 -88279.7190 -52528.1870 310.1981 -12490.0851 -171.4220 455084.8729 16.8889 17.1641 SMD 3505900 -17.4333 -9.77269 -29.7299 0 -0 3.39998 PRESSURE: 3505900 -11716.8 -173.886 -57.9762 -173.886 -12416.3 -44.1489 -75.3988 -66.884 -12994.8 GPRESSURE: 3505900 347.156 -243.119 165.152 -189.562 83.0585 -202.78 -122.647 -123.095 -1036.87 PRESSAVG: 3505900 724.864 62.1687 78.485 62.1687 268.542 26.4788 59.0903 3.27907 -1025.7 GPRESSAVG: 3505900 721.367 57.5031 94.3933 57.8851 270.079 34.4184 51.328 -2.3714 -1028.56 ENERGY: 3505900 6395.5105 12258.8609 5018.3357 247.0133 -113144.5851 941.6610 3.0101 0.0000 35544.2453 -52735.9484 311.4166 -88280.1937 -52541.5316 310.2863 -12375.9409 -202.2192 454620.1657 -10.7663 -12.3728 SMD 3506000 -17.6698 -9.29453 -29.869 0 -0 12.9905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3506000 -11640.4 114.717 -301.503 114.717 -11583.2 120.422 -316.84 105.532 -13014.2 GPRESSURE: 3506000 446.068 18.64 -315.322 -62.9905 678.641 17.054 -355.917 -56.4147 -844.175 PRESSAVG: 3506000 708.834 69.8378 -28.5657 69.8378 452.123 70.4628 -43.3508 51.0048 -1021.35 GPRESSAVG: 3506000 713.973 70.4947 -36.8927 68.1655 457.628 53.7894 -40.5458 52.9029 -1021.46 TIMING: 3506000 CPU: 81595.3, 0.0232917/step Wall: 81595.3, 0.0232917/step, 16.1359 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3506000 6316.3465 12229.3483 5034.3717 241.7348 -113336.4187 1204.4901 1.9009 0.0000 35543.6270 -52764.5994 311.4112 -88308.2264 -52579.6212 310.3721 -12079.2597 93.5113 454142.6935 46.5363 50.0473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3506000 WRITING COORDINATES TO DCD FILE AT STEP 3506000 WRITING COORDINATES TO RESTART FILE AT STEP 3506000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3506000 FINISHED WRITING RESTART VELOCITIES SMD 3506100 -17.6703 -8.98746 -29.4125 0 0 -18.7911 PRESSURE: 3506100 -11521.8 106.199 89.2382 106.199 -11992.7 -338.235 74.4836 -352.583 -12840.2 GPRESSURE: 3506100 636.449 51.0555 53.036 174.593 292.991 -250.531 -60.1799 -189.685 -797.335 PRESSAVG: 3506100 688.82 66.3175 -16.6121 66.3175 329.026 -18.2311 -31.7773 -30.8916 -1119.52 GPRESSAVG: 3506100 689.575 75.1855 -27.7886 63.5603 321.874 -4.34125 -32.5236 -47.7338 -1121.51 ENERGY: 3506100 6333.5064 12239.6973 4991.0456 232.7989 -113089.5458 1086.4298 1.6541 0.0000 35331.6144 -52872.7994 309.5536 -88204.4137 -52686.0276 309.6771 -12118.2213 44.0354 455114.4734 -33.8904 -36.6861 SMD 3506200 -17.5472 -8.72241 -29.3245 0 0 -24.9752 PRESSURE: 3506200 -11439.3 -160.932 -188.471 -160.932 -11630.1 365.545 -207.593 350.968 -13569.8 GPRESSURE: 3506200 679.507 7.66064 -40.5473 -15.222 319.06 317.845 -151.994 251.127 -1413.77 PRESSAVG: 3506200 575.374 15.627 4.48294 15.627 462.818 -41.9165 -11.9698 -55.4195 -981.035 GPRESSAVG: 3506200 576.217 4.36904 8.72119 37.4303 460.606 -48.1209 -8.08034 -40.404 -979.565 ENERGY: 3506200 6330.7870 12329.9767 5007.5357 250.8149 -113191.6678 1231.8774 2.3048 0.0000 35188.7152 -52849.6562 308.3016 -88038.3714 -52663.3421 309.4728 -12213.0818 -138.4013 455839.0107 19.0526 19.0858 SMD 3506300 -17.5649 -8.97898 -29.452 0 0 -16.1912 PRESSURE: 3506300 -12077.9 -124.181 -6.63981 -124.181 -12271.6 -63.0995 -30.2965 -70.9709 -14006.8 GPRESSURE: 3506300 149.725 -31.2109 244.264 -66.7455 -278.756 46.8971 4.68498 -210.702 -1723.94 PRESSAVG: 3506300 627.726 22.8873 18.6776 22.8873 348.321 32.8211 -4.73501 21.3508 -1110.41 GPRESSAVG: 3506300 630.261 25.8426 31.4362 8.12511 353.971 34.4303 -10.4982 21.474 -1111.43 ENERGY: 3506300 6408.7529 12242.1338 5065.0608 237.9370 -112935.1670 910.3049 1.8067 0.0000 35173.2707 -52895.9002 308.1663 -88069.1709 -52712.7246 309.3778 -12785.4426 -617.6565 456728.9544 -44.7890 -42.4006 SMD 3506400 -17.5492 -9.16152 -29.0934 0 0 -41.1754 PRESSURE: 3506400 -11244.8 -156.835 121.135 -156.835 -11778.7 -13.0434 107.249 -19.1826 -12530.8 GPRESSURE: 3506400 948.794 -84.6709 178.166 37.2978 430.4 109.131 159.99 19.6906 -87.1098 PRESSAVG: 3506400 679.507 9.22952 -26.3356 9.22952 422.393 -2.31855 -43.5218 -9.141 -1033.49 GPRESSAVG: 3506400 667.554 19.0031 -38.967 16.3702 421.987 -1.41607 -47.0684 -6.79466 -1030.1 ENERGY: 3506400 6400.2371 12266.5996 5022.1938 254.8961 -113364.5573 1343.9394 0.7213 0.0000 35237.9113 -52838.0588 308.7327 -88075.9701 -52654.9067 310.1270 -11851.4252 430.6946 454449.6070 22.8022 19.8128 SMD 3506500 -17.8867 -9.12914 -29.6097 0 0 -5.36748 PRESSURE: 3506500 -11433.1 -186.709 -169.295 -186.709 -11897.9 160.682 -180.686 150.868 -12795 GPRESSURE: 3506500 562.493 -105.298 -151.012 6.45436 186.331 207.046 134.068 129.691 -681.321 PRESSAVG: 3506500 569.739 12.3318 20.7016 12.3318 374.487 35.5029 12.4654 29.9253 -1014.61 GPRESSAVG: 3506500 576.158 8.79696 24.0594 5.54294 370.614 36.5644 18.6609 33.0358 -1018.81 ENERGY: 3506500 6292.3197 12285.0594 5022.9472 254.9204 -113209.2197 1210.7896 1.0969 0.0000 35264.1610 -52877.9255 308.9626 -88142.0866 -52696.6513 308.5934 -12041.9869 22.5009 455091.7425 -23.4616 -24.0124 SMD 3506600 -17.4126 -9.23441 -29.2948 0 0 -27.3189 PRESSURE: 3506600 -10990.4 -242.453 107.224 -242.453 -11357.3 32.8795 95.6337 15.3752 -13094.6 GPRESSURE: 3506600 816.248 48.6219 78.0082 15.2073 695.884 6.33445 62.3337 56.463 -1201.46 PRESSAVG: 3506600 822.284 -29.2593 71.714 -29.2593 465.996 -24.3471 61.927 -32.164 -1257.56 GPRESSAVG: 3506600 821.811 -34.3459 75.6732 -28.2195 471.381 -28.4894 66.5453 -32.4982 -1251.14 ENERGY: 3506600 6323.4419 12387.1246 5045.5612 241.2874 -113534.2417 1452.0253 2.7153 0.0000 35272.0762 -52810.0098 309.0320 -88082.0860 -52625.3145 309.4328 -11814.0788 103.5567 454966.8847 10.2407 14.0166 SMD 3506700 -17.0328 -9.22237 -29.4356 0 0 -17.6055 PRESSURE: 3506700 -11643.4 -73.4181 -140.33 -73.4181 -11913 -161.11 -150.291 -182.43 -13113.1 GPRESSURE: 3506700 691.108 50.2246 -146.215 -63.1385 520.162 36.8616 -49.8788 -168.384 -1091.72 PRESSAVG: 3506700 739.285 -33.5324 -6.02398 -33.5324 353.742 -5.42835 -15.2432 -24.3586 -1160.78 GPRESSAVG: 3506700 745.015 -21.0667 -3.0307 -43.5063 361.099 4.15665 -23.6554 -34.7539 -1164.61 ENERGY: 3506700 6399.0106 12191.4921 5057.2024 245.5625 -113198.4147 1243.5568 2.1895 0.0000 35162.6151 -52896.7857 308.0730 -88059.4008 -52708.1137 309.2258 -12223.1749 39.8490 456000.1431 -22.5852 -19.4978 SMD 3506800 -16.8955 -9.29023 -29.5242 0 0 -11.5221 PRESSURE: 3506800 -11188.2 -46.9115 165.915 -46.9115 -12229.6 15.2591 152.567 1.00936 -13206.4 GPRESSURE: 3506800 876.25 -123.513 287.092 -212.125 264.989 154.459 262.664 -102.241 -927.079 PRESSAVG: 3506800 805.673 -39.5933 -60.4091 -39.5933 417.821 -10.4289 -72.1267 -30.9458 -1218.53 GPRESSAVG: 3506800 794.505 -52.4199 -75.8535 -24.8351 407.792 -20.0661 -74.6847 -27.1263 -1209.43 ENERGY: 3506800 6314.8685 12357.6677 4983.3832 250.3376 -113217.7131 1187.5603 1.6737 0.0000 35263.9884 -52858.2336 308.9611 -88122.2220 -52671.3763 309.0677 -12208.0722 71.3870 455444.6082 1.6555 -2.3774 SMD 3506900 -17.0934 -9.65632 -29.4542 0 0 -16.4509 PRESSURE: 3506900 -10982.2 177.248 256.347 177.248 -11548 -12.4997 243.34 -19.7688 -12865.9 GPRESSURE: 3506900 1288.83 180.073 292.425 134.83 685 55.8899 306.093 42.9474 -737.94 PRESSAVG: 3506900 775.887 19.7786 75.3861 19.7786 348.753 -28.3505 61.4098 -39.4379 -1182.57 GPRESSAVG: 3506900 788.691 26.1655 90.1677 2.62608 342.295 -41.6812 62.2164 -33.5158 -1187.47 ENERGY: 3506900 6241.6422 12303.1108 5043.3286 244.7204 -113409.3460 1350.7803 1.9783 0.0000 35316.9532 -52906.8321 309.4252 -88223.7854 -52724.0747 309.7003 -11798.7306 411.9619 454972.8336 -19.3113 -18.8295 SMD 3507000 -17.2801 -9.21753 -29.4159 0 0 -19.186 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3507000 -11689.5 -107.073 224.803 -107.073 -12634.7 204.79 216.016 196.688 -14314.9 GPRESSURE: 3507000 466.66 -161.267 237.173 -231.837 -329.075 255.062 131.807 314.852 -2049.16 PRESSAVG: 3507000 739.851 66.8514 117.139 66.8514 396.156 -67.6811 103.303 -74.2512 -1132.62 GPRESSAVG: 3507000 734.986 67.0843 116.22 75.1358 403.656 -47.0208 107.616 -78.687 -1139.37 TIMING: 3507000 CPU: 81618.6, 0.0233422/step Wall: 81618.6, 0.0233422/step, 16.1645 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3507000 6407.0227 12211.3016 5054.3829 260.3547 -113054.0170 916.3922 2.2806 0.0000 35325.1575 -52877.1249 309.4971 -88202.2824 -52692.5590 309.0399 -12879.7074 -637.1929 457005.6890 1.1273 -0.2432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3507000 WRITING COORDINATES TO DCD FILE AT STEP 3507000 WRITING COORDINATES TO RESTART FILE AT STEP 3507000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3507000 FINISHED WRITING RESTART VELOCITIES SMD 3507100 -17.5105 -9.2492 -29.3582 0 0 -23.2604 PRESSURE: 3507100 -11621.5 247.259 409.108 247.259 -11867.6 -191.334 390.382 -200.668 -13839.1 GPRESSURE: 3507100 738.429 -50.8129 277.857 256.823 373.967 172.331 342.333 -8.04436 -1216 PRESSAVG: 3507100 834.138 55.0528 162.137 55.0528 410.807 22.8946 144.496 11.737 -1232.36 GPRESSAVG: 3507100 834.032 46.9453 151.514 59.0437 414.91 18.3481 149.845 3.14457 -1226.92 ENERGY: 3507100 6306.7635 12245.4070 5028.2667 264.1312 -113088.7986 1079.6850 2.3774 0.0000 35287.1859 -52874.9818 309.1644 -88162.1677 -52684.7369 309.3506 -12442.7447 -34.5348 456217.9283 4.1959 7.3390 SMD 3507200 -17.262 -9.56906 -29.1079 0 0 -40.7247 PRESSURE: 3507200 -11317.2 131.331 -15.4821 131.331 -11379.3 -670.216 -37.5571 -680.666 -13760.8 GPRESSURE: 3507200 1093.87 130.09 -165.404 -58.8907 916.528 -417.987 -68.8654 -578.401 -1391.66 PRESSAVG: 3507200 835.775 98.5301 100.454 98.5301 356.774 7.44622 81.7675 -0.711896 -1181.75 GPRESSAVG: 3507200 832.153 105.196 107.908 96.839 350.006 -3.73117 77.4013 7.93734 -1181.52 ENERGY: 3507200 6354.5355 12273.4642 5018.3868 229.7817 -113134.5630 1044.3794 2.8268 0.0000 35324.0000 -52887.1886 309.4869 -88211.1886 -52699.2743 309.5346 -12152.4268 206.2466 454012.1780 3.5978 0.2122 SMD 3507300 -17.1553 -9.68724 -29.2579 0 0 -30.3659 PRESSURE: 3507300 -11274 256.69 425.837 256.69 -12340.2 -568.349 413.623 -581.346 -13411.5 GPRESSURE: 3507300 813.484 202.768 334.974 402.76 212.675 -547.848 584.059 -398.564 -1401.25 PRESSAVG: 3507300 785.159 35.3736 20.489 35.3736 366.127 -125.688 5.71418 -136.917 -1202.79 GPRESSAVG: 3507300 789.977 43.4359 11.7678 38.3182 368.304 -108.651 5.36716 -140.235 -1216.7 ENERGY: 3507300 6450.6157 12144.4283 5022.0299 251.1375 -113279.6410 1044.7637 1.3802 0.0000 35419.5336 -52945.7520 310.3239 -88365.2856 -52760.6211 310.2793 -12341.9329 -125.0319 455386.4742 -17.1678 -19.4726 SMD 3507400 -17.302 -9.50855 -29.3278 0 0 -25.5807 PRESSURE: 3507400 -11163.5 69.1758 386.708 69.1758 -11927.2 274.845 379.604 253.75 -12635 GPRESSURE: 3507400 977.528 -53.1545 272.73 130 251.658 127.462 386.247 83.2933 -771.624 PRESSAVG: 3507400 751.834 153.01 62.8281 153.01 336.255 -21.4951 55.9453 -36.6034 -1096.2 GPRESSAVG: 3507400 752.102 137.588 66.1968 155.72 341.968 -32.1992 57.3195 -39.0684 -1089.76 ENERGY: 3507400 6371.1246 12168.7383 5021.2772 270.1970 -113282.3459 1268.2887 1.6892 0.0000 35282.3196 -52898.7113 309.1217 -88181.0309 -52712.3760 309.9941 -11908.5858 152.5206 455223.6409 -2.7051 1.4355 SMD 3507500 -17.6991 -9.1254 -29.2816 0 0 -28.8618 PRESSURE: 3507500 -11563.2 -393.736 -112.428 -393.736 -11690.5 -57.991 -120.416 -78.9652 -12114 GPRESSURE: 3507500 796.643 -180.79 -85.9657 108.652 474.564 -55.1746 -122.036 54.6232 -432.798 PRESSAVG: 3507500 708.556 -13.0573 26.377 -13.0573 421.335 -0.416637 21.5743 -23.594 -1023.43 GPRESSAVG: 3507500 706.197 -2.13709 26.6466 -22.639 415.678 -4.43269 18.4185 -13.6816 -1020.47 ENERGY: 3507500 6294.2489 12203.8389 5024.0593 250.2444 -113198.4100 1212.6738 3.0770 0.0000 35354.4371 -52855.8307 309.7536 -88210.2677 -52664.9538 309.3646 -11789.2244 279.4698 456187.3426 35.4855 33.8003 SMD 3507600 -17.3894 -9.03697 -29.4324 0 0 -18.4515 PRESSURE: 3507600 -11923.9 -243.931 -95.1659 -243.931 -11810.4 90.6647 -107.5 67.4807 -13265.9 GPRESSURE: 3507600 365.956 51.5525 86.9817 -7.46558 264.26 -69.1209 -68.1682 47.852 -1440.73 PRESSAVG: 3507600 551.917 45.1407 31.3116 45.1407 372.089 71.9838 18.9665 50.5051 -988.235 GPRESSAVG: 3507600 555.603 40.8185 37.0023 53.7674 374.607 69.909 16.1553 54.4179 -984.373 ENERGY: 3507600 6435.1536 12191.0042 5022.2560 262.9207 -113146.5230 1089.0976 3.2732 0.0000 35195.7436 -52947.0741 308.3632 -88142.8176 -52759.5040 309.5168 -12333.3690 -270.1718 456242.2759 -21.4097 -18.0542 SMD 3507700 -17.0167 -9.17522 -29.4972 0 0 -14.0199 PRESSURE: 3507700 -11629.9 -279.161 28.4636 -279.161 -12078.6 -62.1727 15.3236 -79.8087 -13687 GPRESSURE: 3507700 196.194 -165.85 46.8542 -79.3271 -70.4703 3.82814 170.426 66.8658 -1681.39 PRESSAVG: 3507700 731.428 6.14204 40.0933 6.14204 360.18 123.226 25.3217 103.111 -998.497 GPRESSAVG: 3507700 721.249 -6.14727 38.3298 1.26946 362.755 123.39 29.915 100.349 -1002.13 ENERGY: 3507700 6408.8106 12314.0717 4976.7122 250.5394 -113009.0549 929.9511 2.3006 0.0000 35218.4129 -52908.2564 308.5618 -88126.6693 -52714.8315 309.2010 -12465.1566 -518.5564 456784.1423 31.0371 27.2921 SMD 3507800 -16.7325 -9.15266 -29.4368 0 0 -18.289 PRESSURE: 3507800 -12005.3 -163.432 57.3346 -163.432 -12122.7 591.769 47.4826 575.142 -13447.5 GPRESSURE: 3507800 325.503 63.9514 140.645 -124.057 191.527 488.146 27.7723 518.216 -1217.47 PRESSAVG: 3507800 708.188 50.0178 22.5923 50.0178 343.535 81.2601 5.81876 64.3468 -1028.06 GPRESSAVG: 3507800 707.116 53.8591 22.5942 52.0427 337.879 86.0811 4.28661 60.9739 -1026.94 ENERGY: 3507800 6375.2359 12266.5289 4999.9047 249.3031 -112970.7973 935.1171 1.8698 0.0000 35205.3892 -52937.4484 308.4477 -88142.8376 -52747.9160 309.2226 -12525.1647 -233.4809 456495.5073 7.8872 6.0184 SMD 3507900 -16.7283 -9.04847 -29.4596 0 0 -16.7694 PRESSURE: 3507900 -11395.8 240.994 116.393 240.994 -11609.6 -91.2384 105.482 -111.274 -13234.9 GPRESSURE: 3507900 667.095 276.426 -46.5053 283.222 552.763 -25.03 -52.1854 139.069 -1094.41 PRESSAVG: 3507900 710.848 143.765 -116.159 143.765 391.815 127.892 -130.537 105.672 -1111.01 GPRESSAVG: 3507900 711.648 151.582 -117.961 142.926 389.224 132.042 -122.523 94.7402 -1108.61 ENERGY: 3507900 6371.4498 12339.6028 4984.0443 249.9942 -113423.5875 1325.3802 1.9542 0.0000 35225.7711 -52925.3910 308.6263 -88151.1621 -52748.4162 309.0308 -12080.0833 41.8161 456863.1570 -2.7831 -2.5807 SMD 3508000 -16.7999 -9.14316 -29.4667 0 0 -16.3494 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3508000 -11571.8 239.587 -40.2376 239.587 -11515 222.213 -45.6987 198.349 -12736.6 GPRESSURE: 3508000 659.085 307.198 -40.5947 62.2477 568.987 151.652 19.4744 270.31 -910.579 PRESSAVG: 3508000 572.485 133.145 -52.1539 133.145 504.726 -21.6093 -62.1265 -43.9025 -1108.05 GPRESSAVG: 3508000 580.61 130.761 -48.5916 127.154 507.541 -27.1393 -63.7397 -19.3512 -1105.04 TIMING: 3508000 CPU: 81641.9, 0.0232592/step Wall: 81641.9, 0.0232592/step, 16.1005 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3508000 6339.0002 12245.9338 5033.5373 240.2634 -113299.6898 1306.9627 1.7138 0.0000 35157.2795 -52974.9988 308.0262 -88132.2784 -52785.2434 309.6597 -11941.1126 105.8311 455494.4893 -10.2800 -5.6289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3508000 WRITING COORDINATES TO DCD FILE AT STEP 3508000 WRITING COORDINATES TO RESTART FILE AT STEP 3508000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3508000 FINISHED WRITING RESTART VELOCITIES SMD 3508100 -16.8704 -9.23134 -29.3777 0 0 -22.6007 PRESSURE: 3508100 -11207.8 475.982 -146.154 475.982 -11129 -255.809 -151.816 -276.189 -12509.3 GPRESSURE: 3508100 1080.08 382.766 -115.129 168.488 898.874 -188.834 34.2255 -193.196 -458.871 PRESSAVG: 3508100 666.267 188.415 69.7642 188.415 614.845 82.532 63.1013 57.8295 -1178.51 GPRESSAVG: 3508100 666.08 190.706 73.4005 176.957 611.24 84.2402 68.7796 41.2695 -1174.56 ENERGY: 3508100 6425.3054 12254.6947 4995.4705 223.1923 -113430.1303 1341.1841 1.5006 0.0000 35180.3229 -53008.4598 308.2281 -88188.7827 -52825.2520 309.1612 -11615.3794 506.6936 455057.1261 34.2017 34.2528 SMD 3508200 -16.9849 -9.31641 -29.3483 0 0 -24.7164 PRESSURE: 3508200 -11780.4 411.803 -183.243 411.803 -11591.4 -301.939 -175.076 -324.361 -12935.5 GPRESSURE: 3508200 537.861 311.998 6.14452 100.296 418.27 13.2175 159.511 -202.511 -813.712 PRESSAVG: 3508200 588.095 178.595 -20.8364 178.595 416.301 43.3265 -18.961 18.626 -1034.84 GPRESSAVG: 3508200 583.927 179.328 -18.5935 183.153 420.573 46.7475 -21.6305 21.3416 -1042.31 ENERGY: 3508200 6355.7685 12275.8000 5029.6736 263.5464 -113141.7133 1099.7717 1.9341 0.0000 35104.4765 -53010.7425 307.5636 -88115.2190 -52820.2981 309.0581 -12102.4542 47.4730 455571.9349 -10.1470 -12.6018 LDB: ============= START OF LOAD BALANCING ============== 81691 LDB: ============== END OF LOAD BALANCING =============== 81691 SMD 3508300 -17.5202 -9.34395 -29.4439 0 0 -18.1403 PRESSURE: 3508300 -11684.4 333.92 -315.662 333.92 -11062.1 60.1441 -311.909 33.0902 -13110.9 GPRESSURE: 3508300 747.485 167.946 -44.2632 86.2067 953.924 -30.214 -184.415 50.7825 -770.202 PRESSAVG: 3508300 675.906 161.761 -2.76281 161.761 457.59 59.5715 -0.499251 33.1789 -1165.79 GPRESSAVG: 3508300 683.216 174.161 -8.00867 166.052 458.961 62.6018 -8.22876 26.5998 -1167.5 ENERGY: 3508300 6413.8472 12245.9718 5028.0440 261.2652 -113309.1821 1159.8466 1.8238 0.0000 35112.7572 -53085.6264 307.6361 -88198.3836 -52900.7900 308.6740 -11952.4718 310.4022 455220.0942 -10.7635 -8.4398 LDB: ============= START OF LOAD BALANCING ============== 81693.4 LDB: TIME 81693.4 LOAD: AVG 1.54423 MAX 1.59001 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26325 LDB: TIME 81693.4 LOAD: AVG 1.54423 MAX 1.59001 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26325 LDB: ============== END OF LOAD BALANCING =============== 81693.4 SMD 3508400 -17.6683 -9.55449 -29.3392 0 0 -25.484 PRESSURE: 3508400 -11738.4 -173.384 35.1144 -173.384 -12553.6 -426.928 43.545 -451.136 -13657.6 GPRESSURE: 3508400 328.483 -141.647 -22.5011 -277.394 -161.166 -251.744 302.919 -210.668 -1467.11 PRESSAVG: 3508400 655.692 157.075 -17.7251 157.075 468.489 -60.3003 -14.7526 -85.4868 -1082.85 GPRESSAVG: 3508400 647.354 154.491 -14.9434 157.89 472.88 -55.7075 -5.63972 -72.4424 -1076.67 ENERGY: 3508400 6397.1264 12309.0909 5020.5100 247.9954 -113145.7491 1051.6172 3.3518 0.0000 35063.0198 -53053.0375 307.2004 -88116.0574 -52869.6318 308.0427 -12649.8546 -433.2657 457357.8233 13.7771 14.5219 SMD 3508500 -17.4636 -9.48093 -29.2236 0 0 -33.5845 PRESSURE: 3508500 -11801.4 -87.158 -123.145 -87.158 -11730.3 -112.234 -123.963 -127.389 -13358.1 GPRESSURE: 3508500 515.566 -139.445 169.829 116.415 676.173 8.13392 54.2873 -62.4397 -1186.61 PRESSAVG: 3508500 623.983 42.2383 -78.8945 42.2383 430.199 -62.3053 -73.7412 -82.8584 -1007.57 GPRESSAVG: 3508500 622.31 25.8132 -72.9004 50.3702 421.714 -66.772 -80.4536 -91.5525 -1014.74 ENERGY: 3508500 6406.8239 12238.1682 5021.5712 250.1989 -113636.9356 1350.0471 2.1594 0.0000 35332.4686 -53035.4983 309.5611 -88367.9669 -52856.3433 309.3472 -12296.6190 1.7101 456302.1570 15.5378 9.7617 SMD 3508600 -17.1483 -9.44107 -28.8388 0 0 -60.3929 PRESSURE: 3508600 -11148.9 -123.46 134.85 -123.46 -11519.7 -308.588 146.639 -335.728 -12522.5 GPRESSURE: 3508600 963.693 46.748 -3.23208 -31.2526 867.728 -101.888 155.158 45.8184 -494.771 PRESSAVG: 3508600 674.435 -6.90202 -102.333 -6.90202 334.764 -111.836 -98.2542 -136.914 -1006.2 GPRESSAVG: 3508600 670.868 9.06726 -103.329 -9.84128 336.535 -118.722 -96.9761 -131.008 -1006.22 ENERGY: 3508600 6360.1660 12407.0541 5081.3148 261.4808 -113613.9825 1408.4051 2.8105 0.0000 35022.2987 -53070.4525 306.8436 -88092.7512 -52884.0120 309.7000 -11730.3703 445.5502 455545.1247 0.9987 0.3941 SMD 3508700 -16.8412 -9.38718 -29.2382 0 0 -32.7085 PRESSURE: 3508700 -11392.9 -87.3303 90.7426 -87.3303 -11701.8 -645.067 116.306 -675.675 -12916.8 GPRESSURE: 3508700 710.147 -51.198 140.056 164.769 641.849 -340.184 81.4961 -225.981 -709.14 PRESSAVG: 3508700 592.512 61.0011 -32.8697 61.0011 488.045 -202.428 -11.6671 -234.651 -1085.04 GPRESSAVG: 3508700 607.983 38.9942 -36.6483 62.3068 478.488 -194.57 -6.81008 -230.28 -1081.19 ENERGY: 3508700 6390.6659 12206.8599 5028.0590 252.3523 -113757.2549 1464.3026 3.5212 0.0000 35382.8236 -53028.6704 310.0023 -88411.4940 -52838.6830 309.4633 -12003.8448 214.2853 454840.1093 -1.4930 1.7602 SMD 3508800 -16.7865 -9.48687 -28.9607 0 0 -52.0617 PRESSURE: 3508800 -10934.3 -132.934 167.966 -132.934 -11383.5 17.9351 200.213 0.773143 -12902.5 GPRESSURE: 3508800 1095.37 -57.5295 216.252 -47.1796 865.897 261.213 226.356 8.31399 -851.724 PRESSAVG: 3508800 762.182 -100.691 172.304 -100.691 366.295 -106.951 200.425 -130.107 -1149.85 GPRESSAVG: 3508800 756.463 -80.9709 175.746 -104.831 384.127 -108.128 201.318 -132.17 -1150.97 ENERGY: 3508800 6409.2527 12208.1873 5038.3206 225.5754 -113829.3492 1451.1136 3.4991 0.0000 35337.0848 -53156.3157 309.6016 -88493.4005 -52971.5375 309.5200 -11740.1203 369.8476 455414.6448 -7.1230 -3.4589 SMD 3508900 -17.1158 -9.74372 -29.4371 0 0 -19.0292 PRESSURE: 3508900 -12010.5 268.65 239.108 268.65 -11407.2 -377.925 261.048 -392.43 -13386.5 GPRESSURE: 3508900 520.982 287.598 12.7889 109.182 536.785 -391.403 198.59 -204.653 -1136.68 PRESSAVG: 3508900 601.445 100.39 85.7495 100.39 450.177 -134.909 114.617 -150.914 -1034.75 GPRESSAVG: 3508900 600.3 94.1695 73.607 102.103 450.172 -140.11 116.89 -152.426 -1033.09 ENERGY: 3508900 6338.7380 12279.7399 5046.3512 248.6553 -113415.2702 1091.8592 2.1470 0.0000 35303.1677 -53104.6118 309.3044 -88407.7796 -52916.8923 308.7809 -12268.0526 -26.3057 456435.7132 5.6231 5.7954 SMD 3509000 -17.3789 -9.6 -29.7665 0 -0 3.78824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3509000 -11730.9 159.399 132.253 159.399 -10991.1 -396.91 142.741 -415.61 -12865.3 GPRESSURE: 3509000 997.643 96.1242 30.883 67.7789 1127.59 -244.571 178.255 -310.261 -568.119 PRESSAVG: 3509000 651.976 14.9768 128.667 14.9768 487.755 -148.592 143.591 -164.499 -1222.1 GPRESSAVG: 3509000 655.167 13.4575 130.294 11.1643 479.274 -140.766 133.425 -165.42 -1220.5 TIMING: 3509000 CPU: 81665.3, 0.0233952/step Wall: 81665.3, 0.0233952/step, 16.1882 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3509000 6415.4650 12284.2608 5111.8580 256.9214 -113496.5444 1259.5043 1.5172 0.0000 35118.9630 -53048.0547 307.6905 -88167.0177 -52867.4391 308.6264 -11862.4396 519.0384 455398.3048 -27.4571 -28.6882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3509000 WRITING COORDINATES TO DCD FILE AT STEP 3509000 WRITING COORDINATES TO RESTART FILE AT STEP 3509000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3509000 FINISHED WRITING RESTART VELOCITIES SMD 3509100 -17.5889 -9.5325 -29.4453 0 0 -18.6003 PRESSURE: 3509100 -12170 -286.992 5.87489 -286.992 -12246.7 -595.944 2.60974 -610.129 -13606.6 GPRESSURE: 3509100 189.311 -106.012 51.6056 -395.799 182.919 -321.106 134.175 -353.152 -1241.42 PRESSAVG: 3509100 693.401 -18.8224 9.96235 -18.8224 441.737 -141.678 15.3443 -155.142 -1084.28 GPRESSAVG: 3509100 683.813 -24.2664 18.6806 -14.4719 446.881 -140.277 11.2803 -153.231 -1087.77 ENERGY: 3509100 6356.8989 12354.6819 5061.7791 256.3703 -113399.2576 1149.1361 1.5936 0.0000 35193.7966 -53025.0011 308.3462 -88218.7977 -52830.8786 309.0754 -12674.4257 -289.7290 454895.5460 16.9513 14.3078 SMD 3509200 -17.3881 -9.54742 -29.5202 0 0 -13.4634 PRESSURE: 3509200 -11390.1 -76.2358 -111.09 -76.2358 -12771.2 -200.267 -107.271 -204.004 -13650.4 GPRESSURE: 3509200 829.109 -84.0448 -71.9634 19.5717 -163.481 -38.8995 -16.761 11.1132 -1296.35 PRESSAVG: 3509200 779.985 12.8856 -0.583499 12.8856 353.018 -70.1732 1.31415 -79.3968 -1163 GPRESSAVG: 3509200 787.429 16.21 -4.61526 5.65456 352.297 -75.9076 5.68247 -88.2373 -1170.92 ENERGY: 3509200 6394.9148 12344.9656 5006.3386 255.0208 -113396.7579 1161.9104 1.2437 0.0000 35221.5883 -53010.7756 308.5897 -88232.3639 -52830.8912 309.1619 -12603.9082 -210.2401 455037.7409 -9.9994 -10.3992 SMD 3509300 -17.1509 -9.39692 -29.4257 0 0 -20.0969 PRESSURE: 3509300 -11320.9 79.5337 68.5963 79.5337 -11957.8 256.235 78.7346 254.77 -12747.2 GPRESSURE: 3509300 940.854 196.87 226.727 288.076 252.291 166.823 223.981 281.279 -830.46 PRESSAVG: 3509300 737.453 -14.2182 68.8538 -14.2182 414.26 15.9261 75.5253 13.4558 -1148.24 GPRESSAVG: 3509300 731.85 -7.80709 67.2225 -13.6178 407.047 13.9027 76.9764 13.5356 -1144.96 ENERGY: 3509300 6364.7364 12159.3342 5063.1379 242.3305 -113435.3751 1313.4237 2.0453 0.0000 35247.1141 -53043.2531 308.8133 -88290.3672 -52858.0510 308.9919 -12008.6473 120.8949 455332.7023 1.1587 -2.0216 SMD 3509400 -17.3437 -9.61191 -29.2488 0 0 -32.4605 PRESSURE: 3509400 -11210.3 -413.23 -55.1071 -413.23 -11808.6 -29.2865 -32.2534 -38.0701 -13402.9 GPRESSURE: 3509400 1029.4 -164.439 138.313 -329.993 683.91 -104.993 226.898 -225.848 -1299.56 PRESSAVG: 3509400 774.722 -34.6733 129.243 -34.6733 373.266 40.0256 146.879 34.0103 -1231.73 GPRESSAVG: 3509400 776.394 -45.9178 133.302 -28.612 372.693 44.6503 151.686 35.1578 -1224.04 ENERGY: 3509400 6282.4258 12237.4385 5007.9814 239.7692 -113543.0958 1338.8579 1.3357 0.0000 35333.0845 -53102.2028 309.5665 -88435.2873 -52909.4068 309.0051 -12140.6130 137.9172 455471.8020 -27.9137 -24.9856 SMD 3509500 -16.7129 -9.3814 -29.0237 0 0 -48.1682 PRESSURE: 3509500 -11618.5 -280.796 -17.621 -280.796 -12117.6 -99.1224 -3.43945 -111.997 -13732.3 GPRESSURE: 3509500 491.307 -153.423 59.3452 -211.458 161.674 -231.326 88.1549 -167.254 -1672.18 PRESSAVG: 3509500 907.525 -61.3735 120.283 -61.3735 382.212 -22.1997 134.603 -31.5494 -1227.81 GPRESSAVG: 3509500 911.21 -47.6042 107.872 -59.7649 391.959 -25.9858 132.052 -27.2266 -1229.02 ENERGY: 3509500 6358.1955 12154.7731 5038.9792 254.6847 -113478.9788 1131.3551 1.3903 0.0000 35471.5839 -53068.0170 310.7800 -88539.6009 -52879.6337 310.1674 -12489.4729 -339.7340 455816.5113 20.6433 24.7156 SMD 3509600 -16.3291 -9.11922 -29.643 0 0 -5.20993 PRESSURE: 3509600 -11068.4 39.7742 99.4333 39.7742 -11838.5 -313.276 99.0948 -314.209 -13502.3 GPRESSURE: 3509600 923.613 56.508 93.2667 -9.83685 258.743 -142.765 3.04556 -151.388 -1152.71 PRESSAVG: 3509600 861.841 -33.785 101.936 -33.785 300.748 83.1774 109.726 75.5339 -1143.68 GPRESSAVG: 3509600 857.514 -45.5538 104.954 -33.9061 296.223 77.9857 101.196 84.9979 -1144.16 ENERGY: 3509600 6304.9335 12105.7135 5020.1048 240.0299 -113406.0148 1202.6555 0.3791 0.0000 35448.9139 -53083.2846 310.5813 -88532.1985 -52891.5925 309.2100 -12136.3962 9.8832 455996.0871 6.3019 3.1935 SMD 3509700 -16.7761 -9.24789 -29.5532 0 0 -11.5207 PRESSURE: 3509700 -10888.9 463.46 93.5065 463.46 -11298.4 -12.0552 82.8472 -11.2582 -13232.5 GPRESSURE: 3509700 1109.57 136.59 39.7501 287.346 951.837 145.611 114.937 23.2982 -903.942 PRESSAVG: 3509700 814.115 10.9662 84.0813 10.9662 379.499 5.14482 76.6562 1.94669 -1232.36 GPRESSAVG: 3509700 820.443 14.5811 86.7669 3.56087 378.945 15.8383 79.3962 -5.32296 -1229.31 ENERGY: 3509700 6317.0175 12213.7081 4988.5099 258.7259 -113403.8322 1393.1865 0.4731 0.0000 35141.9752 -53090.2359 307.8921 -88232.2111 -52909.7006 309.0584 -11806.6004 385.8222 455510.4282 -12.9164 -9.9742 SMD 3509800 -17.5012 -9.27873 -29.2145 0 0 -35.1244 PRESSURE: 3509800 -11281.9 -6.97785 199.511 -6.97785 -11867 -177.328 185.646 -179.419 -13526.9 GPRESSURE: 3509800 807.065 -27.0916 155.595 79.484 524.428 -54.1813 143.707 -41.1977 -1315.02 PRESSAVG: 3509800 699.405 56.5411 -23.9105 56.5411 398.981 -50.3238 -35.1361 -48.0248 -1145.37 GPRESSAVG: 3509800 698.469 57.5269 -27.3075 59.6877 403.241 -59.7709 -28.4849 -43.1702 -1149 ENERGY: 3509800 6287.5438 12168.7599 5014.9824 253.4084 -113322.1858 1245.4868 0.6426 0.0000 35245.2884 -53106.0735 308.7973 -88351.3619 -52920.3523 308.8328 -12225.2739 5.4914 455793.0544 -15.6609 -15.7626 SMD 3509900 -17.4044 -9.31319 -29.2598 0 0 -32.0433 PRESSURE: 3509900 -11287.2 458.409 -11.304 458.409 -11972.4 -309.308 -19.173 -309.234 -13360.1 GPRESSURE: 3509900 787.906 334.44 -197.162 279.053 281.352 0.604801 80.692 -136.621 -1299.15 PRESSAVG: 3509900 829.609 16.7084 25.7459 16.7084 472.696 -51.7048 11.1734 -49.7191 -1190.81 GPRESSAVG: 3509900 821.473 21.7885 32.6376 13.3543 467.823 -38.1523 6.11411 -71.642 -1186.39 ENERGY: 3509900 6339.5386 12237.4858 5014.3853 234.7532 -113239.2687 1099.5336 0.4733 0.0000 35267.7867 -53045.3122 308.9944 -88313.0989 -52859.1653 308.9680 -12206.5694 -76.6297 456743.1503 37.1665 34.3028 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3510000 -16.8104 -9.07631 -29.1492 0 0 -39.7998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3510000 -11044 274.549 49.6193 274.549 -11364 -447.192 43.4364 -452.56 -13405.9 GPRESSURE: 3510000 985.913 344.199 -127.2 365.283 455.554 -289.296 -66.8909 -333.552 -1104.05 PRESSAVG: 3510000 715.505 13.3828 60.8225 13.3828 378.312 -22.3872 54.7745 -23.7534 -1192.64 GPRESSAVG: 3510000 717.606 11.7663 63.5912 19.7353 379.679 -22.179 61.4794 -11.6292 -1193.76 TIMING: 3510000 CPU: 81688.6, 0.0232742/step Wall: 81688.6, 0.0232742/step, 16.098 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510000 6386.9003 12282.7185 5009.3099 228.2472 -113164.7870 1053.8244 0.2749 0.0000 35227.6418 -52975.8699 308.6427 -88203.5117 -52794.2148 308.9439 -11937.9782 112.4717 455962.0656 -32.9403 -32.1569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3510000 WRITING COORDINATES TO DCD FILE AT STEP 3510000 WRITING COORDINATES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART VELOCITIES SMD 3510100 -16.5248 -9.25697 -29.328 0 0 -27.442 PRESSURE: 3510100 -11417.8 37.4057 -179.248 37.4057 -11598.4 -36.2359 -183.596 -38.7863 -13512.9 GPRESSURE: 3510100 554.785 310.066 -110.496 156.346 275.263 20.1782 -28.6064 -14.6513 -1279.06 PRESSAVG: 3510100 745.461 47.8034 66.8306 47.8034 447.949 -38.5249 63.7598 -39.3716 -1166.8 GPRESSAVG: 3510100 749.415 51.4492 57.6843 43.8956 447.607 -45.5129 70.2842 -36.3415 -1167.53 ENERGY: 3510100 6391.0484 12165.0595 5027.5085 252.5718 -113043.1779 1040.3048 0.2017 0.0000 35137.0266 -53029.4567 307.8488 -88166.4833 -52838.2642 308.5805 -12176.3589 -149.6722 455997.4920 8.8714 9.8301 SMD 3510200 -16.9018 -9.31465 -29.4168 0 0 -21.3457 PRESSURE: 3510200 -11260.1 -201.974 -36.5526 -201.974 -11959.7 0.452345 -39.9027 -2.96093 -13332.8 GPRESSURE: 3510200 774.324 95.1935 -190.467 -114.993 280.27 241.453 24.2248 19.1819 -885.905 PRESSAVG: 3510200 834.676 83.5229 97.6424 83.5229 423.1 102.163 93.3845 98.3602 -1251.41 GPRESSAVG: 3510200 835.693 87.0002 100.264 82.6149 419.821 101.582 78.6647 96.5735 -1247.39 ENERGY: 3510200 6331.6690 12180.7572 4952.4832 253.4642 -113448.1067 1403.9186 0.3698 0.0000 35295.7404 -53029.7045 309.2393 -88325.4448 -52838.0919 308.5747 -12184.1976 56.2297 455691.4058 2.1209 2.7093 SMD 3510300 -17.2463 -9.24707 -29.3694 0 0 -24.7075 PRESSURE: 3510300 -10289.1 -158.915 -143.299 -158.915 -11803.3 -391.623 -149.838 -401.94 -13537.6 GPRESSURE: 3510300 1445.04 -110.021 -39.2154 23.2208 356.463 -150.379 -51.7853 -154.772 -1243.71 PRESSAVG: 3510300 895.658 -78.1392 -15.1509 -78.1392 265.171 -30.6207 -20.304 -34.7854 -1152.32 GPRESSAVG: 3510300 886.929 -91.4528 -13.495 -76.9636 275.828 -26.4731 -5.24068 -31.8419 -1153.23 ENERGY: 3510300 6297.7584 12165.6777 4997.0853 256.1443 -113392.0901 1359.0445 0.4334 0.0000 35367.1856 -52948.7608 309.8653 -88315.9464 -52763.9783 308.8978 -11876.6680 185.9327 456505.2096 2.8368 3.1752 SMD 3510400 -17.5604 -8.72514 -29.3049 0 0 -29.2557 PRESSURE: 3510400 -10884.3 -453.698 -53.172 -453.698 -12734.6 -188.371 -66.196 -205.733 -13749.9 GPRESSURE: 3510400 994.136 -122.905 -168.135 -328.877 -150.598 -11.3842 25.5938 -174.691 -1436.19 PRESSAVG: 3510400 937.968 -75.5512 52.4591 -75.5512 279.562 6.75809 42.9985 -5.88903 -1133.61 GPRESSAVG: 3510400 939.101 -72.9087 56.9289 -63.0684 281.2 2.75663 34.8208 -9.66027 -1136.88 ENERGY: 3510400 6376.7096 12270.5068 4984.2332 253.1013 -113228.2058 1228.8346 0.8866 0.0000 35287.1875 -52826.7463 309.1644 -88113.9338 -52640.8502 309.2831 -12456.2703 -197.5489 457035.9120 27.9722 27.8075 SMD 3510500 -17.2572 -8.53598 -28.9339 0 0 -55.1061 PRESSURE: 3510500 -11379 -169.828 -367.488 -169.828 -12470.2 -358.289 -364.74 -370.73 -13256.5 GPRESSURE: 3510500 618.676 -52.8126 -290.215 -77.358 43.2632 -136.745 14.3028 -207.738 -894.721 PRESSAVG: 3510500 869.709 -3.10192 45.1339 -3.10192 219.223 27.9801 44.4863 14.586 -1107.51 GPRESSAVG: 3510500 876.315 -4.16473 47.3066 -6.7282 201.719 21.5945 51.025 6.04759 -1103.61 ENERGY: 3510500 6384.8874 12363.7348 4997.2539 249.6126 -113150.6203 1146.0580 0.8019 0.0000 35197.5584 -52810.7134 308.3791 -88008.2718 -52629.1324 309.3710 -12368.5701 -77.5937 456987.3946 -6.1923 -8.5247 SMD 3510600 -17.2215 -8.67265 -29.29 0 0 -30.4347 PRESSURE: 3510600 -10779.8 34.1885 -109.687 34.1885 -12323.1 -467.351 -100.942 -463.299 -12983.6 GPRESSURE: 3510600 970.785 92.2211 0.597423 99.4109 280.732 -356.486 104.911 -295.347 -864.444 PRESSAVG: 3510600 873.093 91.6262 91.5027 91.6262 255.258 -105.286 90.9192 -108.336 -1093.62 GPRESSAVG: 3510600 858.517 87.7986 84.7263 89.1188 267.86 -106.486 89.6027 -97.748 -1099.48 ENERGY: 3510600 6404.2247 12255.1393 5042.0683 252.6596 -113549.2635 1417.7891 0.2851 0.0000 35291.2250 -52885.8723 309.1998 -88177.0973 -52707.7110 309.6802 -12028.8190 129.0245 457449.8472 11.5759 8.9651 SMD 3510700 -17.619 -9.09182 -29.3735 0 0 -24.7019 PRESSURE: 3510700 -11107.2 40.2746 -53.6537 40.2746 -12194.9 67.2559 -53.1419 71.0821 -13298.8 GPRESSURE: 3510700 826.898 143.192 -55.0658 43.9783 313.763 160.189 46.6818 0.105277 -946.392 PRESSAVG: 3510700 808.007 111.026 -13.5705 111.026 299.503 -54.1422 -7.87735 -52.5756 -1148.66 GPRESSAVG: 3510700 823.267 117.214 -9.3267 110.758 290.949 -47.6274 -12.2727 -56.755 -1144.03 ENERGY: 3510700 6323.4052 12273.1221 4945.7024 242.4487 -113562.4155 1426.5389 0.2415 0.0000 35330.0943 -53020.8625 309.5403 -88350.9567 -52836.1200 309.5504 -12200.2994 64.7563 456784.9094 -13.7178 -9.9372 SMD 3510800 -18.0377 -8.81234 -29.2901 0 0 -30.5663 PRESSURE: 3510800 -10842.2 52.147 -152.205 52.147 -11351.6 -201.447 -149.603 -204.367 -13069.3 GPRESSURE: 3510800 950.152 37.2332 18.3583 67.6651 735.978 -58.4252 19.7175 -124.273 -833.71 PRESSAVG: 3510800 810.939 96.982 -19.1277 96.982 298.994 -83.0824 -14.7199 -84.5758 -1039.5 GPRESSAVG: 3510800 804.649 104.677 -18.9663 83.9902 305.358 -89.5991 -16.4369 -86.4306 -1035.26 ENERGY: 3510800 6361.2505 12189.2773 5011.7296 258.6198 -113411.3878 1327.3660 0.8034 0.0000 35241.6169 -53020.7243 308.7651 -88262.3412 -52836.8851 309.2118 -11754.3621 284.1400 456565.6505 23.4779 24.9155 SMD 3510900 -17.8458 -8.9338 -29.5056 0 0 -15.6622 PRESSURE: 3510900 -11095.5 123.509 -252.7 123.509 -11329.1 -146.917 -258.802 -153.009 -12981.3 GPRESSURE: 3510900 941.661 224.663 -25.2043 12.4193 660.652 -131.821 192.427 -194.264 -724.9 PRESSAVG: 3510900 718.026 182.409 -82.0723 182.409 373.84 -67.9947 -83.2936 -71.8705 -1098.04 GPRESSAVG: 3510900 719.842 176.167 -82.1392 190.545 368.009 -62.9414 -79.6605 -74.0098 -1104.69 ENERGY: 3510900 6297.8247 12209.7030 4999.1206 261.7825 -113329.2500 1179.9436 0.6402 0.0000 35311.2329 -53069.0025 309.3751 -88380.2354 -52882.2107 308.6410 -11801.9612 292.4712 456161.6265 -2.0567 -5.6115 SMD 3511000 -17.3959 -8.97436 -29.2893 0 0 -30.7565 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3511000 -11347.7 -186.935 -119.46 -186.935 -11688.1 119.555 -129.17 110.103 -13529.8 GPRESSURE: 3511000 622.292 -77.3195 63.601 -120.275 360.582 70.6128 -0.681984 155.827 -1244.83 PRESSAVG: 3511000 819.104 109.772 -67.893 109.772 376.897 -66.6206 -82.254 -72.5558 -1213 GPRESSAVG: 3511000 828.858 121.008 -69.9412 112.357 380.636 -65.5356 -81.1606 -58.9975 -1214.79 TIMING: 3511000 CPU: 81711.9, 0.0233167/step Wall: 81711.9, 0.0233167/step, 16.1209 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3511000 6370.1302 12270.5759 4984.3850 249.7897 -113477.9994 1257.4982 1.0862 0.0000 35235.0197 -53109.5146 308.7073 -88344.5343 -52921.7508 308.6314 -12188.5506 -87.3173 455389.8543 -5.6666 -1.7649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3511000 WRITING COORDINATES TO DCD FILE AT STEP 3511000 WRITING COORDINATES TO RESTART FILE AT STEP 3511000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3511000 FINISHED WRITING RESTART VELOCITIES SMD 3511100 -17.5767 -8.91303 -29.3902 0 0 -23.8186 PRESSURE: 3511100 -10835.4 -137.454 -309.605 -137.454 -11109.1 -127.979 -321.209 -129.315 -12801.3 GPRESSURE: 3511100 1182.28 -47.0894 -72.9553 69.2503 1022.39 14.7682 -33.0692 -27.911 -699.058 PRESSAVG: 3511100 740.447 -17.3174 -92.9288 -17.3174 424.528 -48.0508 -101.043 -53.5368 -1191.2 GPRESSAVG: 3511100 733.325 -33.641 -95.2345 -4.58011 428.081 -42.7378 -103.589 -65.5326 -1187.14 ENERGY: 3511100 6385.0356 12145.7209 5019.1015 253.4888 -113657.9943 1540.8175 1.0822 0.0000 35218.9923 -53093.7554 308.5669 -88312.7477 -52911.3484 308.8973 -11581.9272 501.8712 455337.3150 -8.7413 -8.5773 SMD 3511200 -18.3992 -9.26182 -29.9309 0 -0 13.6783 PRESSURE: 3511200 -11741.7 -479.638 -402.641 -479.638 -11596.7 210.419 -400.481 205.022 -14155.4 GPRESSURE: 3511200 359.711 -129.837 -245.964 -91.3824 389.954 55.5159 -16.1091 217.619 -2015.27 PRESSAVG: 3511200 850.793 -47.6507 -49.5456 -47.6507 374.578 -106.329 -56.1392 -109.817 -1230.93 GPRESSAVG: 3511200 844.892 -47.5732 -55.8473 -53.0438 369.869 -109.566 -46.722 -103.057 -1229.56 ENERGY: 3511200 6361.0241 12210.2682 5060.7150 246.5326 -113096.5350 1090.7787 0.4663 0.0000 35077.5804 -53049.1696 307.3279 -88126.7500 -52865.0875 308.8093 -12497.9378 -421.8673 457377.6359 -1.8546 -4.9328 SMD 3511300 -18.7401 -9.23227 -29.9387 0 -0 14.1505 PRESSURE: 3511300 -11212.6 -53.4622 -317.799 -53.4622 -11445.6 -225.885 -299.517 -231.243 -13471.6 GPRESSURE: 3511300 855.118 -22.4817 -32.566 -100.934 737.434 -267.761 11.0662 -368.719 -1321.6 PRESSAVG: 3511300 810.969 -81.8453 -11.6225 -81.8453 396.857 40.884 -4.46376 34.812 -1203.96 GPRESSAVG: 3511300 815.711 -69.1349 -2.66417 -93.9294 391.779 44.1271 -9.31717 28.6594 -1203.05 ENERGY: 3511300 6266.5170 12271.2035 5010.0812 257.8522 -113450.0455 1267.9797 0.9849 0.0000 35368.0543 -53007.3727 309.8729 -88375.4271 -52825.2608 308.6782 -12043.2836 90.3171 456840.7403 1.2888 1.4805 SMD 3511400 -17.979 -9.13598 -29.6843 0 0 -3.59492 PRESSURE: 3511400 -11067.6 -235.289 -123.392 -235.289 -11968.2 -226.978 -105.674 -234.36 -13510.6 GPRESSURE: 3511400 671.931 99.0035 14.2286 -103.846 189.623 -60.5011 -37.0313 -179.207 -1322.34 PRESSAVG: 3511400 754.199 53.6866 -64.8232 53.6866 423.372 -79.3163 -46.3198 -86.3251 -1182 GPRESSAVG: 3511400 749.439 52.6855 -59.539 48.1913 426.102 -77.4081 -52.8226 -82.22 -1182.94 ENERGY: 3511400 6401.7355 12260.9161 4998.5503 257.4409 -113417.3942 1210.3272 1.8249 0.0000 35342.0535 -52944.5458 309.6451 -88286.5993 -52758.5192 309.5063 -12182.1326 -153.5945 457386.6022 -1.4756 -2.4649 SMD 3511500 -17.4574 -8.64343 -29.0988 0 0 -44.338 PRESSURE: 3511500 -11085.8 23.0121 -256.794 23.0121 -11352.5 -120.527 -249.097 -126.557 -13093 GPRESSURE: 3511500 1019.96 -162.785 -245.786 75.709 631.762 -69.6169 -205.057 94.9259 -1051 PRESSAVG: 3511500 822.948 -13.9802 30.2318 -13.9802 311.895 62.7003 41.8966 52.9949 -1176.09 GPRESSAVG: 3511500 824.384 -18.8006 32.1025 -6.60122 314.167 59.9299 38.1106 54.0909 -1177.82 ENERGY: 3511500 6363.5277 12275.1425 5034.9806 245.3239 -113151.1713 1286.7797 1.1204 0.0000 34981.7534 -52962.5430 306.4884 -87944.2964 -52783.9828 308.8470 -11843.7606 200.2405 456966.9500 -13.7474 -13.0911 SMD 3511600 -17.5457 -8.76171 -29.3307 0 0 -28.3 PRESSURE: 3511600 -11447.9 343.231 34.2842 343.231 -11203.4 11.2519 44.0947 4.54018 -13845.7 GPRESSURE: 3511600 922.589 133.637 76.0771 111.999 851.29 110.407 11.2878 7.0647 -1295.95 PRESSAVG: 3511600 742.599 10.4604 130.865 10.4604 378.224 -46.3157 140.248 -52.6914 -1087.58 GPRESSAVG: 3511600 749.515 8.44897 115.474 5.33021 383.453 -46.7641 141.026 -61.1993 -1084.05 ENERGY: 3511600 6440.4007 12205.0823 5037.9426 242.5014 -113641.2189 1430.4721 1.1982 0.0000 35131.4009 -53152.2206 307.7995 -88283.6215 -52969.8265 308.3063 -12165.6286 159.3110 456339.5079 11.0806 16.3076 SMD 3511700 -17.9883 -8.96431 -29.3854 0 0 -24.5688 PRESSURE: 3511700 -11919.8 -3.11875 -334.809 -3.11875 -11304.6 91.0804 -320.842 74.2843 -13796.1 GPRESSURE: 3511700 573.968 -148.028 -31.0227 -211.637 466.591 208.346 -123.145 28.134 -1214.29 PRESSAVG: 3511700 626.465 -7.10988 87.0089 -7.10988 464.699 -26.1811 102.317 -37.7536 -1003.93 GPRESSAVG: 3511700 621.535 -12.8206 99.6526 -8.89755 460.023 -24.2125 119.244 -40.7791 -1009.07 ENERGY: 3511700 6379.9860 12229.6489 5040.4587 248.3797 -113442.4102 1276.7377 1.8568 0.0000 35068.3206 -53197.0219 307.2468 -88265.3425 -53009.4585 307.2453 -12340.1569 -57.9103 456737.3868 29.0790 24.1631 SMD 3511800 -18.4946 -8.73936 -29.0736 0 0 -46.3024 PRESSURE: 3511800 -11741 217.337 264.686 217.337 -11659 -134.85 264.209 -143.709 -13411.1 GPRESSURE: 3511800 880.924 -7.75802 181.078 7.79308 503.433 231.417 74.1821 134.454 -1098.76 PRESSAVG: 3511800 549.68 -46.5087 74.3153 -46.5087 519.848 -21.8329 80.3954 -37.5608 -1041.94 GPRESSAVG: 3511800 557.733 -40.6457 67.7551 -44.9878 518.501 -29.1459 76.9613 -32.4155 -1043.75 ENERGY: 3511800 6313.1464 12326.0888 4987.7924 262.0632 -113702.7588 1511.5325 1.2820 0.0000 35199.0714 -53101.7822 308.3924 -88300.8536 -52917.4876 308.1601 -12270.3538 95.2000 456723.3264 9.1976 10.8279 SMD 3511900 -18.5064 -8.50933 -28.9796 0 0 -52.9024 PRESSURE: 3511900 -11969.5 174.157 -393.442 174.157 -11605.5 432.172 -390.554 417.253 -13942.1 GPRESSURE: 3511900 354.541 61.278 -365.786 69.6933 350.179 284.029 -152.461 380.823 -1549.4 PRESSAVG: 3511900 716.266 13.9579 14.877 13.9579 372.75 -37.1847 16.8612 -47.8696 -1156.46 GPRESSAVG: 3511900 706.15 17.7477 23.7989 9.27662 373.793 -39.386 2.91092 -52.9145 -1151.79 ENERGY: 3511900 6251.3215 12214.7636 5091.4667 233.0449 -113323.3481 1342.9992 1.4039 0.0000 35031.3670 -53156.9814 306.9230 -88188.3483 -52971.0810 308.2549 -12505.6808 -281.5613 456715.0368 -22.4825 -23.9507 SMD 3512000 -18.0988 -8.4574 -28.7155 0 0 -71.3193 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3512000 -11684.7 -118.698 528.603 -118.698 -11320.7 182.58 525.947 172.157 -13744.7 GPRESSURE: 3512000 868.343 -133.92 458.284 -138.523 806.991 121.889 522.633 96.4944 -1530.91 PRESSAVG: 3512000 718.649 -80.7277 115.609 -80.7277 432.101 22.0032 118.181 9.86153 -1180.28 GPRESSAVG: 3512000 725.114 -83.1288 112.572 -70.6886 439.571 13.0467 125.681 21.8003 -1183.76 TIMING: 3512000 CPU: 81735.2, 0.023311/step Wall: 81735.2, 0.023311/step, 16.1105 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3512000 6232.8785 12325.5409 5020.9024 230.7557 -113321.0361 1243.5630 1.2497 0.0000 35187.9577 -53078.1882 308.2950 -88266.1459 -52891.4288 307.0950 -12250.0533 48.1408 455541.1220 -9.8439 -6.3573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3512000 WRITING COORDINATES TO DCD FILE AT STEP 3512000 WRITING COORDINATES TO RESTART FILE AT STEP 3512000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3512000 FINISHED WRITING RESTART VELOCITIES SMD 3512100 -18.1782 -8.52914 -28.7884 0 0 -66.3221 PRESSURE: 3512100 -12193 83.6278 214.726 83.6278 -11461 -63.3226 210.055 -73.0498 -13670 GPRESSURE: 3512100 554.019 -81.6163 172.348 23.2684 677.368 -40.4376 172.744 -180.755 -1223.05 PRESSAVG: 3512100 644.901 48.2791 145.4 48.2791 532.654 64.4258 145.23 52.7245 -1222.44 GPRESSAVG: 3512100 648.318 36.9145 135.862 50.137 525.99 68.8288 145.408 55.953 -1225.96 ENERGY: 3512100 6405.1946 12407.8784 5017.7686 247.5331 -113485.1180 1327.4350 1.3286 0.0000 35023.0182 -53054.9615 306.8499 -88077.9797 -52876.8206 308.6279 -12441.3145 2.7783 454847.4991 -14.9607 -17.2177 SMD 3512200 -18.0889 -8.70779 -29.0459 0 0 -48.5044 PRESSURE: 3512200 -11770.8 -14.1463 108.473 -14.1463 -11909.2 249.021 86.2315 236.141 -13044.7 GPRESSURE: 3512200 794.319 -103.194 209.883 -233.77 507.993 128.402 326.507 226.572 -731.06 PRESSAVG: 3512200 656.799 -34.6248 48.1568 -34.6248 437.544 80.0944 35.4622 70.2987 -1097.52 GPRESSAVG: 3512200 649.977 -28.5101 57.7458 -35.8975 435.687 85.8499 39.2988 58.8519 -1096.12 ENERGY: 3512200 6377.4058 12250.0938 5035.3409 234.8597 -113421.7886 1257.1020 2.2211 0.0000 35155.1637 -53109.6017 308.0077 -88264.7654 -52928.6625 309.5185 -12241.5469 190.4172 455235.4866 -1.0601 -3.4845 LDB: ============= START OF LOAD BALANCING ============== 81784.3 LDB: ============== END OF LOAD BALANCING =============== 81784.3 SMD 3512300 -17.6399 -8.70351 -29.033 0 0 -49.4707 PRESSURE: 3512300 -11477.1 -179.518 224.258 -179.518 -11460.7 113.274 209.611 103.286 -12779 GPRESSURE: 3512300 746.003 -239.296 47.7186 -208.578 638.892 168.34 282.441 169.689 -864.227 PRESSAVG: 3512300 642.289 28.3698 150.249 28.3698 411.722 84.6706 135.449 77.6091 -1031.16 GPRESSAVG: 3512300 640.021 32.0102 151.414 36.9452 410.207 85.281 128.443 85.4576 -1033.91 ENERGY: 3512300 6294.1684 12238.0744 5024.4862 272.9914 -113516.4092 1318.7623 2.0901 0.0000 35115.7612 -53250.0752 307.6625 -88365.8364 -53060.8598 308.4876 -11905.5550 173.5558 455324.2165 7.6175 5.4382 LDB: ============= START OF LOAD BALANCING ============== 81786.7 LDB: TIME 81786.7 LOAD: AVG 1.5453 MAX 1.59061 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26421 LDB: TIME 81786.7 LOAD: AVG 1.5453 MAX 1.59061 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26421 LDB: ============== END OF LOAD BALANCING =============== 81786.7 SMD 3512400 -16.9002 -8.86494 -29.2272 0 0 -36.0466 PRESSURE: 3512400 -11704.2 49.0949 -94.12 49.0949 -11503.1 209.269 -101.375 203.045 -13243.1 GPRESSURE: 3512400 491.476 37.9978 -9.8833 63.4239 438.138 408.121 -29.6516 133.91 -1277.51 PRESSAVG: 3512400 665.19 86.588 114.075 86.588 402.596 77.6934 105.544 71.6289 -1039.95 GPRESSAVG: 3512400 663.83 84.4163 124.095 83.5215 405.061 75.4357 107.822 71.5374 -1036.95 ENERGY: 3512400 6346.4693 12309.8235 5040.5117 257.4697 -113550.7705 1220.1461 2.0513 0.0000 35133.3868 -53240.9121 307.8169 -88374.2989 -53053.3559 308.0704 -12150.1491 -115.9649 455814.4884 9.2773 10.6476 SMD 3512500 -17.2164 -8.93448 -29.4285 0 0 -22.1305 PRESSURE: 3512500 -11023.9 389.348 318.879 389.348 -11193.3 200.718 320.931 200.749 -12467.6 GPRESSURE: 3512500 1311.39 338.931 255.826 230.793 748.152 138.207 451.349 97.8782 -641.783 PRESSAVG: 3512500 672.164 123.36 181.214 123.36 456.644 73.4204 179.502 72.0253 -1036.25 GPRESSAVG: 3512500 670.096 127.88 165.827 120.414 458.149 78.808 181.302 64.2426 -1023.38 ENERGY: 3512500 6337.0780 12259.0921 5027.3339 242.6561 -113596.8886 1301.9222 1.3634 0.0000 35188.8322 -53238.6107 308.3027 -88427.4429 -53053.6391 308.2456 -11561.5931 472.5870 456140.2403 30.8539 34.9559 SMD 3512600 -17.4134 -9.16567 -29.4953 0 0 -17.5594 PRESSURE: 3512600 -10963.4 -253.77 -273.122 -253.77 -11736.2 289.37 -283.652 285.558 -13435.6 GPRESSURE: 3512600 1027.77 -157.335 -103.721 -133.301 565.814 6.37521 -243.461 176.344 -1174.32 PRESSAVG: 3512600 614.366 143.323 114.613 143.323 443.041 106.824 111.579 107.985 -1043.15 GPRESSAVG: 3512600 613.695 139.099 112.437 135.838 445.683 103.94 102.041 127.617 -1051.17 ENERGY: 3512600 6353.6397 12281.0534 5073.0446 257.7497 -113510.2425 1149.2251 1.6680 0.0000 35164.5452 -53229.3169 308.0899 -88393.8621 -53038.5677 308.7652 -12045.0799 139.7539 455696.4327 4.7537 2.7349 SMD 3512700 -17.6199 -9.38313 -29.2264 0 0 -36.3108 PRESSURE: 3512700 -11879 -221.62 172.428 -221.62 -11365 532.578 172.044 537.436 -13412.4 GPRESSURE: 3512700 325.509 80.379 -6.33914 157.89 770.924 288.643 254.504 187.333 -948.215 PRESSAVG: 3512700 630.268 -14.9284 -96.865 -14.9284 534.502 193.201 -100.914 191.587 -1138.37 GPRESSAVG: 3512700 631.083 -3.35735 -85.845 -2.62008 537.771 189.286 -88.9374 178.398 -1129.74 ENERGY: 3512700 6471.3539 12336.4483 5071.5080 247.0418 -113361.7187 1108.7393 2.8615 0.0000 34917.5185 -53206.2475 305.9256 -88123.7660 -53031.1005 308.4288 -12218.8253 49.4061 456479.8082 8.8015 13.0396 SMD 3512800 -17.9754 -9.10832 -29.1091 0 0 -44.5312 PRESSURE: 3512800 -11156.5 -45.5349 91.94 -45.5349 -11776.4 230.119 87.0532 231.934 -13207.2 GPRESSURE: 3512800 1283.31 37.117 82.3691 138.753 607.214 146.091 76.7478 359.172 -647.628 PRESSAVG: 3512800 621.826 76.7551 57.4469 76.7551 455.072 73.4983 54.3033 80.3156 -1012.53 GPRESSAVG: 3512800 624.321 68.4338 57.2016 77.2049 448.368 72.3205 49.6879 76.7493 -1016.34 ENERGY: 3512800 6400.9174 12233.3465 5020.5082 236.2106 -113529.6256 1307.6231 0.7402 0.0000 35273.3901 -53056.8896 309.0435 -88330.2797 -52882.2163 308.9003 -12046.6964 414.2996 455457.8472 21.4575 18.7838 SMD 3512900 -17.4011 -9.09555 -28.7892 0 0 -66.8241 PRESSURE: 3512900 -11631.6 -233.851 197.855 -233.851 -11719.3 216.442 199.538 216.782 -13804.7 GPRESSURE: 3512900 826.118 -207.127 158.311 29.0701 489.03 319.082 -12.2137 155.99 -1224.63 PRESSAVG: 3512900 662.129 17.8879 70.0339 17.8879 528.663 92.2662 69.0442 93.6094 -1162.36 GPRESSAVG: 3512900 664.26 15.3204 59.5176 -1.27555 518.163 98.7563 72.2687 100.596 -1166.43 ENERGY: 3512900 6337.5874 12263.3363 5158.6140 248.6002 -113458.5447 1200.2586 0.7448 0.0000 35310.9726 -52938.4308 309.3728 -88249.4034 -52747.0024 309.7832 -12385.1783 30.1710 455936.6214 9.4780 5.3309 SMD 3513000 -17.1565 -9.27466 -28.8872 0 0 -60.0834 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3513000 -11823.9 201.066 375.42 201.066 -11485 145.509 381.582 148.083 -13777.5 GPRESSURE: 3513000 205.777 314.037 213.965 255.873 370.364 105.938 308.672 156.865 -1672.8 PRESSAVG: 3513000 686.6 47.7757 127.409 47.7757 585.898 97.1989 134.411 96.6121 -1219.55 GPRESSAVG: 3513000 688.252 47.2219 132.969 66.2347 591.645 101.448 130.421 93.4034 -1226.14 TIMING: 3513000 CPU: 81758.7, 0.0235422/step Wall: 81758.7, 0.0235422/step, 16.2638 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3513000 6381.1971 12257.5740 5070.9032 256.2009 -113535.9328 1361.1778 1.6548 0.0000 35224.5518 -52982.6732 308.6156 -88207.2249 -52803.8907 309.3926 -12362.1192 -365.5526 456064.0502 17.6477 17.9181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3513000 WRITING COORDINATES TO DCD FILE AT STEP 3513000 WRITING COORDINATES TO RESTART FILE AT STEP 3513000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3513000 FINISHED WRITING RESTART VELOCITIES SMD 3513100 -17.0839 -9.35792 -28.9278 0 0 -57.3357 PRESSURE: 3513100 -11247.3 49.5232 119.032 49.5232 -11442 132.339 126.041 122.521 -13481.5 GPRESSURE: 3513100 797.47 142.948 233.661 -53.806 498.758 -21.8999 126.738 -66.8267 -1039.22 PRESSAVG: 3513100 626.73 18.8826 172.541 18.8826 553.043 -46.1725 179.332 -45.7443 -1155.68 GPRESSAVG: 3513100 622.579 19.56 177.14 3.25269 551.533 -41.7336 177.213 -42.1146 -1146 ENERGY: 3513100 6323.9436 12439.1269 5044.1094 260.5968 -113445.9800 1217.2001 1.8978 0.0000 35145.0850 -53014.0202 307.9194 -88159.1052 -52825.5467 309.5148 -12056.9453 85.6702 455744.1835 8.0302 9.3717 SMD 3513200 -16.9664 -9.2858 -28.7796 0 0 -67.7033 PRESSURE: 3513200 -11329.2 -339.39 31.5838 -339.39 -11379.2 20.9501 38.3971 12.9647 -13368.6 GPRESSURE: 3513200 1112.65 -107.31 111.039 -279.566 880.556 -97.7913 94.5345 211.891 -935.034 PRESSAVG: 3513200 729.816 -68.0023 165.791 -68.0023 468.861 58.7074 174.526 52.2346 -1246.3 GPRESSAVG: 3513200 731.555 -74.0902 162.295 -58.3694 476.684 50.7245 177.167 56.2409 -1252.34 ENERGY: 3513200 6299.1673 12326.8694 5111.5383 247.0278 -113866.0719 1537.0119 1.8299 0.0000 35299.4725 -53043.1547 309.2720 -88342.6272 -52857.4715 309.0964 -12025.6709 352.7253 453382.0476 -15.8760 -14.6998 SMD 3513300 -17.6425 -9.21064 -28.8105 0 0 -65.6225 PRESSURE: 3513300 -11099.2 -138.312 -92.5207 -138.312 -11483.4 186.497 -75.4596 172.772 -13693.3 GPRESSURE: 3513300 893.024 -99.7213 127.52 -225.818 441.517 273.363 -1.80379 188.771 -1490.27 PRESSAVG: 3513300 818.468 -57.5843 38.5517 -57.5843 499.273 -3.56857 52.144 -16.959 -1287.75 GPRESSAVG: 3513300 820.862 -49.7864 38.3849 -53.3137 494.081 5.84968 54.1474 -20.4139 -1285.14 ENERGY: 3513300 6282.2556 12339.5238 5073.7494 244.4605 -113417.2478 1282.2147 1.7077 0.0000 35129.0577 -53064.2784 307.7790 -88193.3361 -52877.0781 309.3170 -12091.9853 -51.9109 455630.9886 9.9957 9.9329 SMD 3513400 -18.4399 -8.79944 -28.8506 0 0 -62.9053 PRESSURE: 3513400 -12398.1 -332.613 -366.966 -332.613 -12212 -112.94 -358.436 -134.009 -13700 GPRESSURE: 3513400 -136.207 -171.73 -161.105 -214.306 -25.2517 -51.1072 -132.094 -45.5235 -1772.38 PRESSAVG: 3513400 686.352 -20.7267 -10.4727 -20.7267 466.815 87.6622 -2.45559 71.9158 -1145.28 GPRESSAVG: 3513400 684.957 -8.99065 -19.4015 -29.3547 459.67 83.857 -5.96745 69.0761 -1140.18 ENERGY: 3513400 6386.4691 12234.6207 5030.3469 273.6587 -113315.9664 1078.7151 1.4018 0.0000 35177.3236 -53133.4305 308.2018 -88310.7542 -52948.5423 308.8803 -12770.0339 -644.6145 456845.0043 2.6285 1.4804 SMD 3513500 -17.9467 -8.57962 -28.6513 0 0 -76.8249 PRESSURE: 3513500 -11341.9 219.761 -34.4354 219.761 -11534.6 -96.9678 -25.8481 -120.898 -13103.8 GPRESSURE: 3513500 1054.13 21.8876 9.38549 217.923 711.974 143.009 -34.115 -178.309 -671.182 PRESSAVG: 3513500 509.38 115.757 -44.6025 115.757 525.13 15.9388 -33.8554 -6.71376 -1056.96 GPRESSAVG: 3513500 514.211 107.943 -36.0615 116.674 533.225 18.4382 -32.4898 -11.2555 -1062.57 ENERGY: 3513500 6351.6854 12154.3253 5075.3777 244.0425 -113474.4169 1232.3959 2.1851 0.0000 35372.8787 -53041.5263 309.9152 -88414.4050 -52857.3704 308.4577 -11993.4268 364.9749 455049.8992 -7.4840 -5.0464 SMD 3513600 -18.3868 -9.00421 -28.6214 0 0 -78.9723 PRESSURE: 3513600 -11548.1 -113.898 -158.383 -113.898 -11335.5 -68.2767 -149.106 -90.087 -12473.1 GPRESSURE: 3513600 634.369 84.1717 -175.431 62.6286 680.366 55.451 -195.581 8.2924 -460.257 PRESSAVG: 3513600 616.481 127.625 50.383 127.625 341.608 -59.7046 57.683 -82.4559 -1038.57 GPRESSAVG: 3513600 608.935 120.626 50.6696 125.777 341.619 -74.0846 51.918 -74.1921 -1043.1 ENERGY: 3513600 6395.1797 12330.1396 5078.4669 237.7896 -113307.9932 1307.0001 2.8325 0.0000 34918.6006 -53037.9843 305.9351 -87956.5849 -52857.1742 308.7248 -11785.5709 284.8261 456142.7372 -26.8263 -30.8491 SMD 3513700 -18.6882 -9.14617 -28.8703 0 0 -61.745 PRESSURE: 3513700 -11657.5 -73.4146 126.692 -73.4146 -11040.9 -27.1009 138.452 -46.731 -13229.1 GPRESSURE: 3513700 636.389 7.12132 130.481 -171.694 696.725 -197.149 186.06 -144.926 -1170.57 PRESSAVG: 3513700 596.663 -10.8936 -6.90257 -10.8936 338.647 60.3299 4.5887 36.0812 -965.871 GPRESSAVG: 3513700 596.008 -14.6125 -11.3406 -13.8617 347.62 65.1313 14.2217 27.0962 -965.516 ENERGY: 3513700 6412.3250 12282.9281 5036.7804 262.3306 -113293.0083 1133.7118 2.2983 0.0000 35040.6693 -53121.9649 307.0046 -88162.6342 -52941.2565 308.1574 -11975.8447 54.1803 455646.4158 -10.1871 -7.2961 SMD 3513800 -18.5518 -9.27823 -28.99 0 0 -53.5001 PRESSURE: 3513800 -11309.1 220.509 -388.254 220.509 -12314.7 221.11 -381.881 206.097 -13385.3 GPRESSURE: 3513800 927.149 100.203 -399.32 130.525 220.429 262.318 -241.124 62.6324 -1330.48 PRESSAVG: 3513800 602.828 75.1136 -19.5405 75.1136 420.779 36.2005 -8.22157 22.9186 -1083.63 GPRESSAVG: 3513800 610.258 78.0953 -5.44468 84.3788 419.545 32.6717 -11.8378 30.5465 -1089.85 ENERGY: 3513800 6397.6823 12303.2855 5029.1352 259.6791 -113712.5388 1398.1689 1.2730 0.0000 35103.3682 -53219.9466 307.5539 -88323.3148 -53025.1243 307.7968 -12336.3719 -60.9672 455207.2649 -20.0077 -20.0151 SMD 3513900 -18.2648 -9.43827 -28.6575 0 0 -76.6716 PRESSURE: 3513900 -11524.1 220.52 276.7 220.52 -12016.5 78.9794 292.347 63.078 -13081 GPRESSURE: 3513900 455.207 166.486 242.441 295.087 224.351 115.701 269.913 129.485 -975.176 PRESSAVG: 3513900 723.943 95.9977 -14.6329 95.9977 462.301 18.6124 -5.63094 1.97809 -1118.93 GPRESSAVG: 3513900 719.582 99.9713 -24.6587 98.9849 456.295 24.5155 -4.85996 -5.32617 -1112.93 ENERGY: 3513900 6414.8867 12119.2798 5027.4215 231.5573 -113573.8972 1417.0031 1.3660 0.0000 35131.6247 -53230.7580 307.8014 -88362.3828 -53045.9386 308.3695 -12207.1909 -98.5394 455942.8011 22.4392 20.9817 SMD 3514000 -18.6764 -9.45709 -29.0443 0 0 -49.8668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3514000 -10974.4 -186.868 -68.6481 -186.868 -11663.5 89.2657 -63.1274 86.7167 -12309.6 GPRESSURE: 3514000 1092.15 0.0521835 -157.623 -133.706 838.276 217.395 -93.5583 181.13 -176.565 PRESSAVG: 3514000 683.728 81.1642 26.6084 81.1642 365.381 35.9418 42.2247 22.4358 -1090.3 GPRESSAVG: 3514000 683.831 79.2728 24.369 75.0346 375.022 28.9807 42.8641 27.1491 -1094.96 TIMING: 3514000 CPU: 81782.1, 0.0233692/step Wall: 81782.1, 0.0233692/step, 16.1378 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3514000 6354.6670 12170.0177 5033.7647 231.6640 -113809.9100 1475.2049 1.4077 0.0000 35294.2402 -53248.9439 309.2262 -88543.1841 -53066.9786 308.9901 -11649.1816 584.6198 455533.5870 -13.7296 -12.0354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3514000 WRITING COORDINATES TO DCD FILE AT STEP 3514000 WRITING COORDINATES TO RESTART FILE AT STEP 3514000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3514000 FINISHED WRITING RESTART VELOCITIES SMD 3514100 -18.9675 -9.62175 -29.0349 0 0 -50.587 PRESSURE: 3514100 -11182.8 121.619 222.301 121.619 -11963.7 -176.633 238.441 -191.005 -13681.5 GPRESSURE: 3514100 703.24 191.343 -134.084 177.796 572.944 101.996 12.5597 -86.8069 -1222.8 PRESSAVG: 3514100 645.623 71.574 1.48109 71.574 416.939 51.9543 13.0133 44.9473 -1036.46 GPRESSAVG: 3514100 649.245 72.855 -3.37015 72.2739 409.174 55.4225 10.6234 37.016 -1025.38 ENERGY: 3514100 6323.6680 12215.6310 4936.3808 243.2583 -113616.7405 1430.7181 1.6968 0.0000 35291.7714 -53173.6160 309.2046 -88465.3875 -52987.6534 308.7073 -12276.0114 17.7949 456230.0989 8.7002 11.0146 SMD 3514200 -19.4732 -9.413 -29.3205 0 0 -30.8155 PRESSURE: 3514200 -11450.1 -19.448 111.904 -19.448 -12467.2 -11.3742 113.524 -32.7711 -13780.1 GPRESSURE: 3514200 486.073 -23.2277 11.9797 3.76513 -79.1344 -89.7489 289.027 -10.3329 -1407.68 PRESSAVG: 3514200 740.451 20.6205 23.1616 20.6205 429.807 -6.54264 32.4261 -24.7959 -991.767 GPRESSAVG: 3514200 745.988 26.7092 29.4113 25.5376 421.65 -11.1646 36.0157 -18.0009 -992.45 ENERGY: 3514200 6374.6060 12244.2750 5012.4553 259.5846 -113633.4681 1301.8912 2.5260 0.0000 35204.1284 -53234.0017 308.4367 -88438.1301 -53047.7997 307.9739 -12565.8075 -333.5788 456047.6069 59.4971 58.3960 SMD 3514300 -19.6909 -9.44195 -29.2849 0 0 -33.3556 PRESSURE: 3514300 -12041.4 339.798 -241.572 339.798 -12074.8 -18.4857 -233.263 -39.7291 -13472.3 GPRESSURE: 3514300 205.162 60.7593 -235.877 239.726 403.409 64.1228 -189.332 -103.89 -1460.54 PRESSAVG: 3514300 777.599 53.3426 -48.132 53.3426 329.406 38.0583 -43.5901 11.8718 -1111.33 GPRESSAVG: 3514300 763.789 42.1005 -50.483 50.0719 338.467 36.913 -42.075 15.4857 -1114.61 ENERGY: 3514300 6379.1129 12220.7757 5000.0822 239.8112 -113430.0484 1222.1885 2.1002 0.0000 35120.3986 -53245.5792 307.7031 -88365.9778 -53062.5754 307.5575 -12529.5021 -283.9904 456882.4985 -1.4403 -4.1173 SMD 3514400 -19.2515 -9.93409 -29.0261 0 0 -51.407 PRESSURE: 3514400 -11756.6 165.07 91.7449 165.07 -11658.9 51.5251 104.526 31.3893 -13080.6 GPRESSURE: 3514400 740.403 82.7913 87.7463 264.41 657.982 -195.685 258.804 84.0883 -965.108 PRESSAVG: 3514400 679.417 -25.8235 89.9881 -25.8235 434.01 -97.8893 99.9369 -117.374 -1123.28 GPRESSAVG: 3514400 694.686 -24.3862 98.9439 -22.6643 431.767 -90.468 92.1249 -116.994 -1118.97 ENERGY: 3514400 6397.4707 12324.3320 5069.8959 228.8169 -113792.5634 1375.9552 2.2478 0.0000 35161.6947 -53232.1503 308.0649 -88393.8450 -53047.3565 308.1252 -12165.3791 144.4258 456175.8189 -3.2855 2.4942 SMD 3514500 -18.959 -10.0409 -29.0681 0 0 -48.5557 PRESSURE: 3514500 -11679 301.538 169.227 301.538 -12283.4 -65.481 175.51 -87.0207 -13736.9 GPRESSURE: 3514500 622.772 221.647 119.422 364.951 -18.8369 -114.918 159.241 -131.372 -1383.87 PRESSAVG: 3514500 751.572 94.5109 58.3231 94.5109 452.903 -101.404 68.4571 -126.73 -1166.75 GPRESSAVG: 3514500 743.339 107.029 45.4505 99.7671 448.202 -101.466 78.0167 -128.337 -1169.46 ENERGY: 3514500 6338.7506 12264.1400 5036.2625 249.5101 -113440.2204 1113.3951 2.8549 0.0000 35216.7689 -53218.5383 308.5474 -88435.3072 -53036.9519 308.2279 -12566.4428 -259.9796 456519.1844 12.5745 7.3607 SMD 3514600 -18.8673 -9.86547 -29.2518 0 0 -35.8656 PRESSURE: 3514600 -11309.2 200.945 301.851 200.945 -11682 -429.544 307.424 -452.052 -13101.7 GPRESSURE: 3514600 937.18 170.885 266.37 21.342 721.801 -417.335 304.217 -243.772 -894.37 PRESSAVG: 3514600 660.953 62.2857 83.1348 62.2857 552.483 -196.916 87.9585 -216.081 -1255.13 GPRESSAVG: 3514600 664.14 61.3043 92.4558 44.6683 555.977 -202.084 78.6832 -207.11 -1256.87 ENERGY: 3514600 6359.4841 12307.4807 5013.2047 259.0488 -113739.3045 1454.3553 3.0551 0.0000 35158.6652 -53184.0107 308.0384 -88342.6758 -53003.4254 308.4376 -12030.9868 254.8701 455922.9981 -13.8979 -12.2516 SMD 3514700 -19.0248 -9.41963 -29.188 0 0 -40.3639 PRESSURE: 3514700 -11984.1 -22.0473 38.5717 -22.0473 -11814.6 -296.928 50.6955 -309.314 -13233.1 GPRESSURE: 3514700 640.962 42.3676 143.331 43.2699 482.456 -74.7506 282.71 -98.7969 -1239.31 PRESSAVG: 3514700 699.676 119.685 156.277 119.685 398.874 -152.785 163.359 -171.212 -1067.93 GPRESSAVG: 3514700 702.191 118.775 150.632 128.306 402.691 -138.659 165.243 -179.763 -1071.34 ENERGY: 3514700 6372.0416 12275.1520 5060.3097 236.3671 -113684.0888 1396.8179 1.5923 0.0000 35096.8835 -53244.9247 307.4971 -88341.8082 -53060.8196 308.9086 -12343.9562 -38.6302 455910.6714 10.2070 11.1812 SMD 3514800 -18.9013 -8.72464 -29.0234 0 0 -51.8729 PRESSURE: 3514800 -11935.9 -137.206 -103.058 -137.206 -12022.9 -501.419 -79.0682 -505.455 -13204.7 GPRESSURE: 3514800 591.902 60.5078 -125.137 -13.005 323.563 -323.367 158.894 -250.842 -1326.31 PRESSAVG: 3514800 611.384 145.099 62.9926 145.099 459.524 -219.558 82.3295 -227.825 -1069.44 GPRESSAVG: 3514800 598.308 143.799 65.3642 138.164 454.217 -231.389 74.3374 -224.296 -1064.89 ENERGY: 3514800 6423.5232 12225.6213 4934.3352 236.5594 -113295.9866 1159.1215 3.1786 0.0000 35000.0478 -53313.5996 306.6487 -88313.6474 -53132.9947 307.7766 -12387.8070 -136.9489 456064.4240 0.4884 -4.1203 SMD 3514900 -18.9723 -8.77542 -28.8263 0 0 -65.6401 PRESSURE: 3514900 -11768.6 -93.8297 148.86 -93.8297 -11570.2 -761.254 166.341 -778.755 -12645 GPRESSURE: 3514900 688.72 -22.5709 170.646 -22.1027 488.512 -510.973 270.349 -440.7 -694.102 PRESSAVG: 3514900 600.723 61.2565 147.805 61.2565 378.581 -226.886 167.752 -235.937 -938.551 GPRESSAVG: 3514900 602.256 67.496 146.44 72.0281 369.686 -216.01 166.213 -242.285 -940.05 ENERGY: 3514900 6383.9545 12220.0935 4979.5953 238.4562 -113402.4742 1284.4180 1.7540 0.0000 35119.6634 -53174.5392 307.6966 -88294.2027 -52987.8714 308.0386 -11994.6186 161.0431 455588.2207 13.5842 10.6308 SMD 3515000 -19.0557 -8.88436 -28.6233 0 0 -79.8082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3515000 -11862.8 220.043 -312.758 220.043 -11878.3 -236.742 -314.911 -255.15 -13195.8 GPRESSURE: 3515000 517.872 158.372 -217.705 -63.8163 430.664 -99.316 -119.36 -281.488 -1221.12 PRESSAVG: 3515000 583.07 82.6602 143.293 82.6602 406.637 -81.6525 149.406 -100.353 -1013.8 GPRESSAVG: 3515000 588.236 61.2015 152.162 85.8789 416.818 -88.1516 148.59 -101.284 -1017.46 TIMING: 3515000 CPU: 81805.5, 0.0233639/step Wall: 81805.5, 0.0233639/step, 16.1276 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3515000 6403.0191 12272.9100 5003.9717 261.8869 -113441.2209 1346.7726 1.6238 0.0000 34964.9483 -53186.0885 306.3411 -88151.0368 -53006.9701 308.8020 -12312.2836 -90.8626 454579.5893 -8.0312 -4.1355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3515000 WRITING COORDINATES TO DCD FILE AT STEP 3515000 WRITING COORDINATES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART VELOCITIES SMD 3515100 -19.1376 -9.17886 -28.9987 0 0 -53.8003 PRESSURE: 3515100 -11177.1 -277.352 162.924 -277.352 -11790.9 -185.976 167.61 -209.274 -13055.2 GPRESSURE: 3515100 921.882 -145.118 11.2839 -248.772 217.431 -237.566 178.118 -86.7033 -812.937 PRESSAVG: 3515100 589.243 29.6879 92.5982 29.6879 534.486 -93.8601 95.7033 -114.704 -1151.94 GPRESSAVG: 3515100 586.212 39.7113 81.0107 29.3634 535.92 -97.1569 106.717 -105.955 -1149.57 ENERGY: 3515100 6447.6597 12245.0593 5009.0664 244.3826 -113489.9083 1377.3778 1.5895 0.0000 35039.1521 -53125.6209 306.9913 -88164.7729 -52949.5292 308.2479 -12007.7142 108.7923 454777.6205 -9.4025 -9.1469 SMD 3515200 -18.9531 -9.87751 -29.3612 0 0 -28.6825 PRESSURE: 3515200 -11751.3 -155.12 45.0969 -155.12 -11942.5 -139.379 48.0192 -175.657 -13632.2 GPRESSURE: 3515200 342.488 75.2044 -86.2825 82.1735 157.471 -164.436 -31.0657 -155 -1398.93 PRESSAVG: 3515200 640.487 47.4687 126.708 47.4687 414.706 -13.2462 129.812 -43.344 -988.83 GPRESSAVG: 3515200 647.945 49.0667 138.215 41.1469 401.838 -8.06805 135.094 -51.1308 -984.164 ENERGY: 3515200 6449.9610 12188.5826 4938.4982 242.6038 -113091.8439 1104.9084 2.7914 0.0000 35115.9538 -53048.5448 307.6641 -88164.4986 -52866.5765 308.4105 -12441.9719 -299.6564 456501.7753 22.1208 21.8730 SMD 3515300 -18.4546 -10.7308 -29.4586 0 0 -21.9838 PRESSURE: 3515300 -11308.8 -29.5894 145.161 -29.5894 -11192.6 -143.345 148.69 -156.98 -12452.6 GPRESSURE: 3515300 723.231 134.39 142.404 -32.9077 909.937 -111.203 75.4575 -376.216 -500.748 PRESSAVG: 3515300 741.89 -9.02419 113.976 -9.02419 383.906 -80.3935 118.648 -108.807 -1071.64 GPRESSAVG: 3515300 745.3 -8.69398 103.645 -7.84552 394.815 -74.9189 110.348 -109.244 -1075.18 ENERGY: 3515300 6283.5306 12216.9406 4967.2229 236.1754 -113460.6005 1446.7008 0.6616 0.0000 35296.3166 -53013.0518 309.2444 -88309.3685 -52823.5093 309.0832 -11651.3274 377.4732 455150.0198 18.0511 21.6455 SMD 3515400 -18.3822 -10.8705 -29.6829 0 0 -6.46789 PRESSURE: 3515400 -11799.2 346.348 -172.97 346.348 -11994.5 -263.112 -168.018 -271.51 -12953 GPRESSURE: 3515400 598.756 333.579 116.064 187.764 323.224 -163.195 14.4997 -30.4281 -778.42 PRESSAVG: 3515400 561.283 94.5466 24.2743 94.5466 322.507 -44.6872 29.4492 -54.2355 -979.282 GPRESSAVG: 3515400 565.728 92.729 23.3534 92.6847 326.632 -47.1824 26.8095 -40.5281 -984.953 ENERGY: 3515400 6346.5835 12279.4794 5027.3501 238.1585 -113303.6335 1105.6027 0.5870 0.0000 35308.5951 -52997.2772 309.3520 -88305.8724 -52808.7133 308.8395 -12248.9121 47.8534 456247.5956 -31.8303 -30.8643 SMD 3515500 -18.5285 -10.7339 -29.5872 0 0 -13.1899 PRESSURE: 3515500 -11923.5 -50.5321 290.908 -50.5321 -12385 -202.05 304.85 -218.631 -13273.1 GPRESSURE: 3515500 588.402 -95.5054 380.5 -158.655 157.576 47.9247 237.051 -32.9676 -996.393 PRESSAVG: 3515500 663.826 65.7167 -4.92567 65.7167 329.439 -44.516 6.87363 -56.0028 -969.924 GPRESSAVG: 3515500 649.107 58.8235 -1.77689 60.4718 331.912 -50.1992 19.0351 -68.9864 -966.079 ENERGY: 3515500 6375.3823 12146.0125 5044.2278 240.4452 -113409.8910 1215.3535 1.1716 0.0000 35360.3864 -53026.9117 309.8057 -88387.2981 -52846.6040 309.3165 -12527.2119 -83.4716 456291.0170 7.7804 4.9797 SMD 3515600 -18.3595 -10.6226 -29.8245 0 -0 3.23165 PRESSURE: 3515600 -11782.7 318.953 145.863 318.953 -11560.6 -296.396 157.683 -311.871 -13386.5 GPRESSURE: 3515600 603.796 174.12 200.228 137.377 633.966 -81.7563 -43.4439 -114.367 -1290.85 PRESSAVG: 3515600 734.638 81.3393 115.665 81.3393 355.026 19.3173 123.485 0.230844 -1019.27 GPRESSAVG: 3515600 733.474 82.0523 120.866 72.7086 342.99 13.9404 107.265 1.08981 -1019.71 ENERGY: 3515600 6405.4648 12103.4466 5028.7768 263.5366 -113329.2302 1115.2961 0.7799 0.0000 35352.8534 -53059.0760 309.7397 -88411.9294 -52862.8032 308.4532 -12243.2776 -17.6969 456518.7976 23.4635 18.9195 SMD 3515700 -18.2091 -10.5737 -29.6647 0 0 -7.94319 PRESSURE: 3515700 -11958.1 340.686 -100.131 340.686 -11537.2 -294.813 -91.2361 -296.814 -13285.5 GPRESSURE: 3515700 406.429 139.378 -115.028 270.895 605.04 85.9407 -50.3163 -36.6309 -1066.76 PRESSAVG: 3515700 655.717 101.591 9.16471 101.591 311.459 -79.1992 20.7967 -86.6487 -1076.09 GPRESSAVG: 3515700 659.615 105.543 13.1715 118.909 309.482 -78.8246 28.5168 -88.5658 -1077.94 ENERGY: 3515700 6342.1379 12283.4183 5084.1739 242.3326 -113788.4546 1445.2721 0.6551 0.0000 35416.7413 -52973.7233 310.2995 -88390.4647 -52781.6344 309.8788 -12260.2631 -18.4298 454808.7027 -36.3031 -36.2819 SMD 3515800 -18.6773 -10.1172 -29.6316 0 0 -10.312 PRESSURE: 3515800 -11040.2 454.776 32.2915 454.776 -11447 -263.275 38.8054 -261.411 -13089.7 GPRESSURE: 3515800 985.508 264.232 182.208 205.631 261.076 -121.167 23.4561 -280.811 -1163.66 PRESSAVG: 3515800 773.701 127.738 44.3907 127.738 446.213 -143.95 50.4216 -142.139 -1158.08 GPRESSAVG: 3515800 779.96 125.879 35.1275 122.953 448.922 -136.53 53.795 -140.6 -1158.78 ENERGY: 3515800 6386.2519 12201.3197 5070.2722 244.9873 -113427.7215 1347.2616 0.7814 0.0000 35194.3976 -52982.4498 308.3514 -88176.8475 -52797.6607 309.2502 -11858.9496 27.6419 455815.5197 20.6121 23.3675 SMD 3515900 -18.9175 -9.89527 -29.4471 0 0 -23.1998 PRESSURE: 3515900 -11554.6 453.625 177.255 453.625 -11964.8 224.576 169.906 221.748 -13760.5 GPRESSURE: 3515900 465.653 78.9405 224.164 133.52 205.087 174.422 226.639 -40.0872 -1641.83 PRESSAVG: 3515900 681.588 200.075 -10.9628 200.075 435.112 -152.342 -10.0076 -150.68 -1157.12 GPRESSAVG: 3515900 675.087 203.2 -7.72002 201.571 432.745 -162.845 -23.896 -151.99 -1153.93 ENERGY: 3515900 6508.7296 12212.3352 5030.8375 250.8580 -113464.1452 1267.6742 0.7732 0.0000 35264.5901 -52928.3472 308.9664 -88192.9373 -52745.1297 309.4334 -12426.6568 -323.6977 456241.5281 -13.4722 -15.3657 SMD 3516000 -19.1589 -9.71535 -29.3299 0 0 -31.4084 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3516000 -11510.3 366.081 -143.475 366.081 -12293.6 -146.782 -148.889 -141.932 -13394.8 GPRESSURE: 3516000 803.546 171.251 -111.161 169.241 332.178 -211.929 -178.913 -136.933 -1127.21 PRESSAVG: 3516000 758.814 136.35 24.5972 136.35 397.082 -29.2154 19.6221 -28.5448 -1170.62 GPRESSAVG: 3516000 758.093 137.855 24.7389 144.707 405.971 -18.6885 31.1834 -21.4372 -1169.32 TIMING: 3516000 CPU: 81828.9, 0.0233976/step Wall: 81828.9, 0.0233976/step, 16.1443 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3516000 6409.0074 12162.4529 5088.3478 245.5578 -113321.0668 1071.5744 0.1684 0.0000 35396.5345 -52947.4236 310.1224 -88343.9581 -52756.0339 309.2323 -12399.5516 2.8389 456196.9198 -4.9089 -1.7527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3516000 WRITING COORDINATES TO DCD FILE AT STEP 3516000 WRITING COORDINATES TO RESTART FILE AT STEP 3516000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3516000 FINISHED WRITING RESTART VELOCITIES SMD 3516100 -19.2049 -9.65149 -29.1487 0 0 -44.0706 PRESSURE: 3516100 -11408.9 174.866 -66.5282 174.866 -11740 177.395 -66.3553 198.869 -13164.5 GPRESSURE: 3516100 735.142 -29.0227 -62.861 263.811 494.669 95.5058 -143.442 72.2088 -1028.94 PRESSAVG: 3516100 624.384 91.2346 -6.34617 91.2346 411.556 -63.9661 -11.539 -49.2473 -1042.52 GPRESSAVG: 3516100 621.131 82.8515 -10.9835 91.2022 407.422 -67.201 -11.017 -59.287 -1040.29 ENERGY: 3516100 6454.6928 12301.5390 5034.7349 247.9637 -113198.3616 1187.3884 1.1182 0.0000 35114.0978 -52856.8269 307.6479 -87970.9247 -52669.2296 309.5030 -12104.4856 66.9578 456259.6438 -2.1942 -3.9113 SMD 3516200 -19.6127 -9.19118 -29.2734 0 0 -35.4753 PRESSURE: 3516200 -11492.5 -69.9645 -179.599 -69.9645 -12106.2 -63.4119 -185.175 -51.8544 -12803.2 GPRESSURE: 3516200 630.49 -212.168 -30.4428 12.7297 33.128 -26.8128 -269.53 -135.664 -802.224 PRESSAVG: 3516200 619.75 51.9405 -41.7664 51.9405 346.051 -121.283 -46.8953 -106.356 -943.82 GPRESSAVG: 3516200 619.714 57.7656 -32.519 38.7156 335.569 -126.759 -57.0494 -94.7885 -948.747 ENERGY: 3516200 6404.5235 12320.8899 5046.3422 255.0243 -113186.0484 1129.2701 0.6746 0.0000 35100.9797 -52928.3440 307.5330 -88029.3238 -52744.3312 309.1078 -12133.9627 -46.2019 457528.5019 7.3269 2.1788 LDB: ============= START OF LOAD BALANCING ============== 81878 LDB: ============== END OF LOAD BALANCING =============== 81878 SMD 3516300 -19.1049 -8.6001 -29.0761 0 0 -49.256 PRESSURE: 3516300 -12291 -263.122 -184.56 -263.122 -11805.9 347.857 -190.556 352.771 -13477.3 GPRESSURE: 3516300 371.84 -50.0332 -105.997 31.8185 25.014 108.119 17.8573 243.723 -1220.84 PRESSAVG: 3516300 627.102 25.2044 -16.686 25.2044 305.207 45.1282 -23.5492 52.4151 -859.824 GPRESSAVG: 3516300 641.327 29.4216 -22.9769 38.8947 307.604 51.9559 -18.8696 39.2769 -854.109 ENERGY: 3516300 6404.9345 12287.2335 4997.3936 256.4152 -113456.4991 1387.1605 0.6015 0.0000 35116.1537 -53006.6065 307.6659 -88122.7602 -52821.2039 309.0016 -12524.7344 -274.6611 456571.5111 24.1617 31.6074 LDB: ============= START OF LOAD BALANCING ============== 81880.3 LDB: TIME 81880.3 LOAD: AVG 1.53892 MAX 1.57757 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25798 LDB: TIME 81880.3 LOAD: AVG 1.53892 MAX 1.57757 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25798 LDB: ============== END OF LOAD BALANCING =============== 81880.3 SMD 3516400 -19.0365 -8.52584 -28.3864 0 0 -97.2429 PRESSURE: 3516400 -11299.8 -40.2625 80.7654 -40.2625 -11308 -294.799 62.4877 -287.568 -12603.9 GPRESSURE: 3516400 1174.98 -161.941 36.3527 -115.873 748.157 -170.078 189.056 -60.8269 -492.108 PRESSAVG: 3516400 569.511 87.5517 47.3706 87.5517 293.053 -28.5208 37.4411 -20.446 -888.622 GPRESSAVG: 3516400 561.965 87.3781 51.2447 70.7848 289.191 -35.0566 47.6381 -11.1215 -888.592 ENERGY: 3516400 6402.4641 12122.6091 5027.6830 246.5189 -113608.0323 1467.8775 0.8653 0.0000 35392.7766 -52947.2378 310.0895 -88340.0144 -52752.7872 309.1088 -11737.2139 477.0095 455821.5519 -8.6861 -12.4788 SMD 3516500 -19.4076 -8.6565 -29.139 0 0 -45.0255 PRESSURE: 3516500 -11701.3 53.3462 280.616 53.3462 -11331.8 19.1612 272.35 13.996 -13018.5 GPRESSURE: 3516500 636.529 -73.8634 160.808 -92.2699 548.878 55.8796 -0.278526 8.82729 -640.483 PRESSAVG: 3516500 547.365 6.78731 157.76 6.78731 321.634 -28.1112 143.058 -26.9256 -856.257 GPRESSAVG: 3516500 540.507 -0.975893 147.559 5.57778 336.375 -22.4072 134.897 -21.149 -862.071 ENERGY: 3516500 6402.3935 12189.2220 5009.3695 268.5136 -113598.3785 1517.1088 0.8396 0.0000 35230.8554 -52980.0761 308.6708 -88210.9315 -52792.4875 309.4540 -12017.2339 181.6415 456345.0524 4.2473 4.9371 SMD 3516600 -19.8268 -8.98661 -29.2277 0 0 -38.9289 PRESSURE: 3516600 -12161.8 36.152 181.14 36.152 -12010.8 183.515 170.315 186.49 -13195.1 GPRESSURE: 3516600 357.316 99.3594 238.494 54.2244 6.47106 -12.4685 253.136 20.4366 -938.704 PRESSAVG: 3516600 508.625 33.6701 135.007 33.6701 384.866 -21.6808 126.509 -20.625 -869.343 GPRESSAVG: 3516600 514.328 24.7211 150.291 52.4871 382.284 -21.6187 133.853 -36.435 -865.845 ENERGY: 3516600 6382.7984 12268.6745 5035.1850 237.4403 -113213.2292 1148.1514 1.6926 0.0000 35135.8351 -53003.4519 307.8383 -88139.2870 -52820.0604 309.1352 -12455.9331 -191.6390 456862.6155 8.0491 10.2555 SMD 3516700 -19.2614 -9.52236 -28.9849 0 0 -55.8712 PRESSURE: 3516700 -11927.2 48.6733 110.156 48.6733 -12404.4 26.7627 92.1296 38.7108 -12942.8 GPRESSURE: 3516700 650.371 -53.5289 23.1609 -32.6379 17.7637 -205.221 -40.9591 -36.8052 -898.789 PRESSAVG: 3516700 627.823 103.258 34.1997 103.258 404.002 20.9825 16.27 28.3258 -959.462 GPRESSAVG: 3516700 628.948 116.142 22.0125 104.676 394.156 25.0078 11.6552 25.4059 -968.239 ENERGY: 3516700 6440.1408 12199.1765 5006.7484 242.1022 -113337.5937 1292.1011 3.5713 0.0000 35163.7191 -52990.0343 308.0826 -88153.7534 -52808.0395 308.8154 -12424.8117 -76.8848 455922.3336 24.1211 18.2882 SMD 3516800 -18.4608 -9.90308 -29.0391 0 0 -52.1716 PRESSURE: 3516800 -11505.5 364.23 375.371 364.23 -12121.1 364.011 352.644 375.467 -13179.5 GPRESSURE: 3516800 576.754 7.28758 463.624 261.9 317.355 412.413 381.945 347.855 -979.74 PRESSAVG: 3516800 679.246 17.1659 29.0251 17.1659 178.875 -58.8415 10.3932 -47.129 -818.346 GPRESSAVG: 3516800 668.744 20.9846 28.9325 10.5598 192.323 -60.894 5.49279 -24.7779 -816.1 ENERGY: 3516800 6418.0609 12263.9479 5035.4554 241.4150 -113286.3474 1139.2627 2.9804 0.0000 35204.5942 -52980.6309 308.4408 -88185.2250 -52799.7906 308.9747 -12268.7258 -28.5437 456085.6692 13.2583 14.9892 SMD 3516900 -18.2316 -10.3711 -29.2316 0 0 -38.8641 PRESSURE: 3516900 -11081 -131.504 57.6137 -131.504 -11881.9 188.667 33.1214 185.526 -12191.8 GPRESSURE: 3516900 958.928 -80.5803 233.657 -141.733 297.648 -52.6145 -16.9054 154.168 -333.562 PRESSAVG: 3516900 649.175 -37.8633 222.573 -37.8633 286.143 50.1958 203.176 55.2373 -1009.69 GPRESSAVG: 3516900 659.595 -36.7594 226.811 -50.4008 277.865 53.9674 209.42 43.6072 -1000.85 ENERGY: 3516900 6394.1477 12199.5843 5016.7474 267.8740 -113403.3557 1387.0899 2.9452 0.0000 35186.5904 -52948.3768 308.2830 -88134.9671 -52758.8840 309.7561 -11718.2199 307.6714 455569.6861 -24.7909 -21.1307 SMD 3517000 -18.9684 -10.4239 -29.338 0 0 -31.5417 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3517000 -11826.4 -111.437 -49.6153 -111.437 -11726.3 -348.698 -57.8531 -342.457 -12895.4 GPRESSURE: 3517000 327.485 -113.106 -44.8769 11.8352 335.659 -266.248 140.706 -321.321 -939.559 PRESSAVG: 3517000 634.658 15.5603 59.9915 15.5603 218.45 -0.133399 40.808 1.67756 -861.752 GPRESSAVG: 3517000 623.627 15.9185 58.2545 24.4323 219.784 -8.71819 43.815 8.36288 -868.994 TIMING: 3517000 CPU: 81852.3, 0.0234642/step Wall: 81852.3, 0.0234642/step, 16.1838 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3517000 6405.0559 12176.3132 5007.4401 237.0174 -113086.9254 1077.3832 3.4358 0.0000 35190.8181 -52989.4615 308.3201 -88180.2797 -52800.6607 309.1600 -12149.3608 -92.1385 456466.1233 -2.8811 -8.5277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3517000 WRITING COORDINATES TO DCD FILE AT STEP 3517000 WRITING COORDINATES TO RESTART FILE AT STEP 3517000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3517000 FINISHED WRITING RESTART VELOCITIES SMD 3517100 -19.634 -10.3971 -29.5441 0 0 -17.2934 PRESSURE: 3517100 -11245.9 -237.264 43.555 -237.264 -11331.3 -146.716 35.3216 -142.647 -12652.1 GPRESSURE: 3517100 704.865 -147.478 -47.6411 -104.12 698.863 -199.322 262.086 11.1201 -527.585 PRESSAVG: 3517100 566.281 -41.3565 -12.0456 -41.3565 280.452 -4.54773 -17.9446 2.62659 -872.055 GPRESSAVG: 3517100 575.204 -39.8249 -9.54312 -37.4593 287.93 -3.66517 -25.3186 -7.6641 -870.878 ENERGY: 3517100 6400.2334 12160.3817 5040.9391 252.7032 -113144.5998 1098.6768 3.7466 0.0000 35205.8524 -52982.0666 308.4518 -88187.9191 -52800.3917 308.9642 -11743.0720 292.0477 456019.7029 -8.4405 -2.5815 SMD 3517200 -19.499 -10.6416 -30.231 0 -0 30.3654 PRESSURE: 3517200 -11967.1 2.91543 276.641 2.91543 -12518 -297.574 271.097 -302.245 -13178.8 GPRESSURE: 3517200 17.8364 -71.064 -10.2679 249.956 -372.742 -46.2206 144.904 14.8546 -1184.53 PRESSAVG: 3517200 491.902 18.8275 164.558 18.8275 462.889 19.6361 160.998 21.5151 -961.569 GPRESSAVG: 3517200 493.802 7.99564 171.123 21.6366 467.649 22.6821 161.721 23.4841 -963.968 ENERGY: 3517200 6441.9889 12161.2947 5017.2025 237.2025 -113464.5226 1138.6919 2.2721 0.0000 35351.9167 -53113.9533 309.7315 -88465.8701 -52924.9428 309.2767 -12554.6264 -513.1441 456582.0945 -2.2593 -0.8388 SMD 3517300 -19.3171 -10.8718 -30.168 0 -0 25.9172 PRESSURE: 3517300 -11872 99.4499 289.949 99.4499 -12369.2 139.476 283.557 130.091 -13031.6 GPRESSURE: 3517300 402.722 169.382 202.399 252.645 247.584 109.194 234.079 51.8873 -747.914 PRESSAVG: 3517300 529.874 58.2041 115.276 58.2041 290.901 48.8498 110.297 43.4363 -932.059 GPRESSAVG: 3517300 531.979 65.324 111.33 45.8149 286.112 46.8305 118.441 44.8585 -932.401 ENERGY: 3517300 6430.8943 12163.9422 5046.2170 255.3040 -113299.2863 1037.0170 0.7951 0.0000 35311.3737 -53053.7430 309.3763 -88365.1167 -52864.6635 309.3415 -12424.2723 -32.5358 456087.9823 -37.0946 -38.1033 SMD 3517400 -18.7715 -10.9111 -29.4891 0 0 -21.3253 PRESSURE: 3517400 -11657.3 -322.194 195.19 -322.194 -11883.3 -83.3043 189.327 -102.478 -13482.4 GPRESSURE: 3517400 543.824 -65.0761 103.151 -181.153 551.122 -111.5 308.003 -55.4013 -1127.32 PRESSAVG: 3517400 576.044 33.4721 152.893 33.4721 405.99 24.418 149.71 8.96742 -946.711 GPRESSAVG: 3517400 574.548 39.7444 148.609 33.1509 404.637 13.6985 145.636 10.2119 -948.206 ENERGY: 3517400 6380.0522 12157.2098 5113.6240 252.3391 -113518.1657 1325.7938 1.1109 0.0000 35270.6141 -53017.4218 309.0192 -88288.0359 -52830.3209 309.3056 -12341.0239 -10.7923 455589.1282 11.7744 10.3263 SMD 3517500 -18.6815 -10.2711 -29.5501 0 0 -17.1578 PRESSURE: 3517500 -11725.4 244.997 -16.2844 244.997 -12337 260.528 -29.8294 253.031 -13062.8 GPRESSURE: 3517500 456.524 182.444 186.144 186.146 -153.52 140.36 136.803 119.103 -1042.25 PRESSAVG: 3517500 581.298 30.5966 124.413 30.5966 363.907 98.4431 113.438 86.4646 -935.529 GPRESSAVG: 3517500 583.437 15.3297 129.676 45.9491 356.65 111.567 108.21 88.5404 -931.566 ENERGY: 3517500 6333.7544 12186.3542 5016.2957 240.6788 -113223.2837 1095.6388 0.5882 0.0000 35345.4337 -53004.5399 309.6747 -88349.9735 -52818.9729 309.1701 -12375.0649 -246.4162 455645.3820 3.2252 2.8405 SMD 3517600 -19.0723 -9.24367 -29.9897 0 -0 13.3198 PRESSURE: 3517600 -11136.8 540.882 -227.981 540.882 -11648.3 134.524 -251.16 137.492 -12886.8 GPRESSURE: 3517600 889.86 295.539 -6.34858 535.701 603.979 -102.996 -49.6665 77.719 -520.102 PRESSAVG: 3517600 544.459 215.137 174.264 215.137 424.19 3.86702 154.938 1.3438 -863.739 GPRESSAVG: 3517600 535.406 221.718 160.133 211.043 428.925 -7.56966 175.308 3.71719 -862.908 ENERGY: 3517600 6335.9753 12141.5880 5055.5185 243.0718 -113567.4714 1473.9838 1.0587 0.0000 35262.1640 -53054.1114 308.9451 -88316.2753 -52864.1384 308.6711 -11890.6542 324.5792 455957.1882 34.9701 33.8079 SMD 3517700 -19.5179 -8.91054 -29.5612 0 0 -16.5241 PRESSURE: 3517700 -11580.2 686.429 -157.081 686.429 -11969.1 179.996 -181.344 197.204 -13225.9 GPRESSURE: 3517700 590.864 397.004 97.0039 388.604 54.9197 20.8434 44.5102 -0.594108 -1227.42 PRESSAVG: 3517700 619.763 166.108 140.614 166.108 333.641 102.012 113.037 111.161 -1038.96 GPRESSAVG: 3517700 621.746 164.39 140.469 162.976 343.558 112.065 105.66 104.479 -1047.75 ENERGY: 3517700 6375.9421 12260.8089 5071.6295 237.1822 -113169.1582 1103.3822 1.6221 0.0000 35091.0988 -53027.4923 307.4464 -88118.5911 -52842.6761 309.2347 -12258.3666 -193.8775 456507.1309 -28.5191 -27.4817 SMD 3517800 -19.2521 -8.69988 -28.8507 0 0 -65.9554 PRESSURE: 3517800 -11642 287.063 551.348 287.063 -11803.5 61.0116 519.151 76.6813 -13128.7 GPRESSURE: 3517800 433.702 101.464 451.684 160.44 193.883 88.6765 310.764 -7.71835 -972.094 PRESSAVG: 3517800 539.498 118.302 143.475 118.302 380.553 153.313 115.829 169.524 -863.632 GPRESSAVG: 3517800 547.211 121.083 157.355 116.067 365.526 155.277 97.4657 166.881 -852.474 ENERGY: 3517800 6399.0811 12220.8051 5069.5225 242.8189 -113151.7297 1172.1284 2.0858 0.0000 35034.3604 -53010.9276 306.9493 -88045.2880 -52827.1455 308.7761 -12191.3792 -114.8366 455577.6807 18.8060 20.0874 SMD 3517900 -19.0196 -8.70638 -29.069 0 0 -50.8563 PRESSURE: 3517900 -12153.8 -373.87 50.9847 -373.87 -12122.5 -26.2053 22.7308 -19.2037 -13381.6 GPRESSURE: 3517900 -18.9344 -47.9858 125.74 -272.359 71.8834 139.895 -12.5365 -20.3828 -1162.06 PRESSAVG: 3517900 609.875 90.0335 14.2048 90.0335 391.019 37.2993 -18.2168 49.7527 -927.158 GPRESSAVG: 3517900 608.384 89.2416 4.39391 97.152 396.128 35.8198 -8.17428 54.0115 -928.259 ENERGY: 3517900 6352.8722 12294.4297 5068.0975 247.3364 -113047.6017 967.0730 1.4343 0.0000 35091.4178 -53024.9407 307.4492 -88116.3585 -52835.9076 308.2442 -12552.6399 -369.7024 456323.0301 24.5784 25.4178 SMD 3518000 -18.8472 -9.12221 -29.424 0 0 -26.2632 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3518000 -10898.3 262.741 2.98425 262.741 -11513.5 90.1985 -28.9976 87.622 -12489.2 GPRESSURE: 3518000 1353.53 332.598 139.446 128.127 932.872 148.789 -136.518 42.8071 -164.039 PRESSAVG: 3518000 610.871 149.878 42.5468 149.878 328.542 48.1186 15.067 50.0041 -1004.06 GPRESSAVG: 3518000 606.337 140.827 47.6689 146.491 329.844 50.5901 16.6863 52.8477 -1005.02 TIMING: 3518000 CPU: 81875.6, 0.0232989/step Wall: 81875.6, 0.0232989/step, 16.0633 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3518000 6297.9598 12217.8008 5059.4154 250.6420 -113475.6548 1432.4895 1.7878 0.0000 35187.2789 -53028.2805 308.2891 -88215.5594 -52843.7896 308.6019 -11633.6606 707.4550 455567.3891 -21.5496 -22.9463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3518000 WRITING COORDINATES TO DCD FILE AT STEP 3518000 WRITING COORDINATES TO RESTART FILE AT STEP 3518000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3518000 FINISHED WRITING RESTART VELOCITIES SMD 3518100 -18.5604 -9.48373 -29.4313 0 0 -25.8229 PRESSURE: 3518100 -12066.6 189.76 322.895 189.76 -12014.3 -91.2227 292.832 -104.556 -12564.5 GPRESSURE: 3518100 189.913 185.372 165.111 80.4724 461.327 -53.3622 334.477 -177.903 -660.34 PRESSAVG: 3518100 538.01 125.695 -12.1053 125.695 447.103 0.386398 -42.8599 -8.34706 -1024.37 GPRESSAVG: 3518100 537.089 140.319 -8.42175 116.137 449.275 2.38631 -42.0717 -8.33017 -1029.73 ENERGY: 3518100 6476.9566 12309.4067 5004.1369 263.1891 -113436.9227 1317.9049 1.8590 0.0000 35089.8267 -52973.6430 307.4352 -88063.4696 -52787.8796 308.9993 -12215.1464 -3.0334 455192.4877 -13.0863 -14.4556 SMD 3518200 -18.5978 -9.41873 -29.161 0 0 -44.6758 PRESSURE: 3518200 -11068.6 246.014 -163.337 246.014 -11739.4 260.398 -188.912 250.843 -12888.9 GPRESSURE: 3518200 1070.61 266.754 -53.8638 326.581 400.962 61.2601 -194.701 102.026 -726.947 PRESSAVG: 3518200 564.731 164.568 17.5528 164.568 480.139 110.937 -11.786 99.0029 -953.181 GPRESSAVG: 3518200 576.36 160.292 12.2958 159.517 474.766 114.196 -14.2695 87.8754 -952.14 ENERGY: 3518200 6384.4259 12283.5739 5012.1357 263.8446 -113452.2185 1331.9436 1.4487 0.0000 35126.9267 -53047.9194 307.7603 -88174.8462 -52859.3402 309.2961 -11898.9643 248.2098 454341.6991 30.5631 32.9956 SMD 3518300 -18.4477 -9.07661 -28.9621 0 0 -58.5621 PRESSURE: 3518300 -11214.6 176.403 -28.9316 176.403 -11614.3 -43.6973 -49.0692 -56.7347 -13174.4 GPRESSURE: 3518300 1050.21 49.3735 89.5076 102.188 798.794 -88.7271 61.1759 40.5848 -935.32 PRESSAVG: 3518300 662.546 52.3283 0.577389 52.3283 495.144 13.5226 -20.9349 0.263835 -1244.13 GPRESSAVG: 3518300 653.819 56.3752 7.40916 60.8103 497.503 9.69196 -13.8952 7.31633 -1242.35 ENERGY: 3518300 6291.5012 12310.7020 5054.3122 274.1170 -113653.3397 1399.3834 1.1970 0.0000 35291.8168 -53030.3101 309.2049 -88322.1269 -52838.8532 309.3186 -12001.1056 304.5618 454506.8236 -28.8129 -30.3439 SMD 3518400 -18.8589 -9.35965 -29.1774 0 0 -43.6755 PRESSURE: 3518400 -11811.1 318.396 -73.5534 318.396 -11533.7 233.047 -78.8863 224.602 -13379.3 GPRESSURE: 3518400 614.298 90.2886 150.289 167.168 551.072 122.751 27.4469 187.91 -1319.3 PRESSAVG: 3518400 658.219 97.4807 -10.1984 97.4807 519.473 -7.51169 -21.9758 -17.5476 -1070.3 GPRESSAVG: 3518400 651.071 84.4516 -15.3829 96.7271 513.713 -5.95688 -28.2414 -18.5409 -1066.44 ENERGY: 3518400 6418.8459 12115.3935 5068.4012 252.8470 -113461.0572 1305.4276 0.4055 0.0000 35241.6809 -53058.0557 308.7657 -88299.7366 -52869.8289 308.5115 -12241.3375 -51.3113 455564.3903 35.7964 32.7817 SMD 3518500 -19.0967 -9.28608 -29.6352 0 0 -11.9348 PRESSURE: 3518500 -12291.4 71.1303 44.8969 71.1303 -11852 -42.6507 34.8178 -44.2544 -13088.5 GPRESSURE: 3518500 6.81964 62.6262 89.6801 -5.38064 112.776 74.1226 78.7051 -115.964 -1227.76 PRESSAVG: 3518500 514.092 132.107 -6.83148 132.107 508.038 96.0374 -13.2213 89.5747 -1017.99 GPRESSAVG: 3518500 518.088 133.325 -3.76871 134.475 514.008 98.5965 -14.0529 98.9879 -1016.8 ENERGY: 3518500 6409.5310 12269.6428 5022.0481 252.0603 -113628.6369 1294.7526 0.8547 0.0000 35350.1490 -53029.5984 309.7160 -88379.7474 -52843.3270 309.4353 -12410.6275 -369.3863 455641.3687 1.3797 5.0974 SMD 3518600 -19.2143 -9.45709 -29.4576 0 0 -24.3474 PRESSURE: 3518600 -11771.6 85.093 -122.455 85.093 -11603 351.406 -142.695 340.587 -12973.6 GPRESSURE: 3518600 310.278 -35.1147 -124.673 -142.417 495.689 153.168 -107.815 -2.99324 -1098.5 PRESSAVG: 3518600 538.082 147.128 -43.4969 147.128 560.129 39.5048 -59.3858 32.9539 -1056.03 GPRESSAVG: 3518600 538.18 152.765 -45.6221 139.036 553.538 36.7126 -57.3583 14.7029 -1051.04 ENERGY: 3518600 6380.5622 12070.5031 5067.4037 251.2403 -113236.3699 1155.7753 1.1384 0.0000 35290.2115 -53019.5354 309.1909 -88309.7469 -52832.5648 309.8242 -12116.0906 -97.5126 455238.2432 14.0587 13.5577 SMD 3518700 -18.8658 -9.17352 -29.3964 0 0 -28.6648 PRESSURE: 3518700 -11707.6 504.026 -313.719 504.026 -12064.1 -136.403 -335.337 -152.175 -12726.9 GPRESSURE: 3518700 363.252 165.134 -145.602 116.582 132.272 -11.5781 -236.322 -163.964 -710.298 PRESSAVG: 3518700 586.112 189.302 -16.452 189.302 406.584 87.5421 -35.6992 73.8957 -982.576 GPRESSAVG: 3518700 591.905 195.549 -22.1912 198.659 418.217 84.3493 -21.2471 73.5679 -991.889 ENERGY: 3518700 6389.2163 12245.3418 5020.8383 266.0862 -113341.6588 1116.7428 1.3421 0.0000 35324.0410 -52978.0504 309.4873 -88302.0913 -52797.2234 308.9425 -12166.2170 -71.5913 455977.9573 3.3733 6.0778 SMD 3518800 -18.5188 -9.10393 -29.2674 0 0 -37.7023 PRESSURE: 3518800 -11453.2 636.426 -43.8962 636.426 -11662.6 -336.404 -73.5294 -357.097 -13184.7 GPRESSURE: 3518800 1035.29 389.892 43.2685 474.87 798.933 -154.274 10.389 -295.166 -499.977 PRESSAVG: 3518800 544.415 152.393 118.702 152.393 515.275 36.9799 94.6928 17.8134 -958.282 GPRESSAVG: 3518800 539.418 137.015 134.34 162.925 517.552 40.1119 77.6144 25.6208 -962.597 ENERGY: 3518800 6463.0944 12190.1679 5064.3600 251.9514 -113616.5452 1485.2348 2.2284 0.0000 35177.4798 -52982.0285 308.2032 -88159.5083 -52803.3837 309.6277 -12100.1780 444.7488 453508.6025 33.8026 31.4578 SMD 3518900 -18.093 -8.86921 -29.195 0 0 -42.7956 PRESSURE: 3518900 -11980.7 590.2 -135.203 590.2 -12418.6 -80.0161 -151.612 -85.0825 -13164.7 GPRESSURE: 3518900 406.972 193.553 -8.08271 155.744 204.993 -140.522 40.6872 44.8417 -858.338 PRESSAVG: 3518900 640.724 198.239 60.7533 198.239 389.704 -8.70076 30.7112 -19.5567 -1044.33 GPRESSAVG: 3518900 644.956 204.022 53.5204 195.353 387.712 -6.25812 37.5113 -27.8108 -1042.13 ENERGY: 3518900 6322.2941 12140.7726 5101.0799 280.1668 -113501.6550 1250.0359 0.7904 0.0000 35495.2046 -52911.3108 310.9869 -88406.5153 -52722.3932 309.6163 -12521.3418 -82.1246 454747.8565 -4.6324 -3.1526 SMD 3519000 -18.4014 -8.89355 -29.0683 0 0 -51.6706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3519000 -12551.6 78.4397 35.844 78.4397 -11867.8 94.8022 24.5498 82.7447 -13617.4 GPRESSURE: 3519000 -28.8634 96.8643 58.6416 -73.4109 354.833 135.84 63.1058 129.512 -1584.25 PRESSAVG: 3519000 511.371 248.865 -15.3278 248.865 440.057 87.8874 -30.4991 78.0461 -951.672 GPRESSAVG: 3519000 507.812 257.432 -25.5155 242.466 435.075 90.7799 -31.2788 79.3352 -954.574 TIMING: 3519000 CPU: 81898.9, 0.0232279/step Wall: 81898.9, 0.0232279/step, 16.0079 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3519000 6341.9064 12031.5817 5088.6478 270.4974 -113131.6176 1097.2884 0.6958 0.0000 35351.6121 -52949.3879 309.7288 -88301.0000 -52755.0808 309.6561 -12678.9406 -419.4260 456568.3662 -0.0814 -3.8956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3519000 WRITING COORDINATES TO DCD FILE AT STEP 3519000 WRITING COORDINATES TO RESTART FILE AT STEP 3519000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3519000 FINISHED WRITING RESTART VELOCITIES SMD 3519100 -18.8745 -8.6486 -29.2471 0 0 -39.3202 PRESSURE: 3519100 -11489.6 359.073 -162.328 359.073 -11888.2 -319.964 -177.9 -330.603 -12827.4 GPRESSURE: 3519100 877.685 318.39 -140.098 149.149 558.931 -158.656 -171.275 -218.8 -915.98 PRESSAVG: 3519100 644.998 196.66 61.7534 196.66 375.4 -63.7926 49.0427 -72.6488 -973.366 GPRESSAVG: 3519100 647.478 196.12 57.9022 190.079 383.214 -77.1555 49.8114 -57.7969 -981.118 ENERGY: 3519100 6312.6842 12259.4969 5055.0039 242.0381 -113527.8786 1403.3501 0.6791 0.0000 35277.9301 -52976.6961 309.0833 -88254.6262 -52787.7138 309.0486 -12068.3977 173.5455 455450.2582 15.6775 16.5247 SMD 3519200 -18.7727 -8.74555 -29.3869 0 0 -29.6715 PRESSURE: 3519200 -11566.6 247.399 -55.3529 247.399 -11400.8 -319.047 -68.0333 -329.595 -12831.8 GPRESSURE: 3519200 521.16 225.616 77.9835 318.939 823.305 -133.33 -115.367 34.4935 -872.596 PRESSAVG: 3519200 545.499 71.0248 8.08792 71.0248 430.685 -7.30688 -3.86315 -20.0405 -1014.8 GPRESSAVG: 3519200 549.225 69.7744 18.4284 75.592 418.968 2.33529 -0.243497 -21.67 -1005.41 ENERGY: 3519200 6288.5541 12088.3944 5057.5323 235.5779 -113209.0413 1288.4261 0.5861 0.0000 35247.3313 -53002.6389 308.8152 -88249.9702 -52809.7777 308.7569 -11933.0608 157.2898 455463.9449 -12.8735 -12.4045 SMD 3519300 -18.7635 -9.28434 -29.3296 0 0 -33.7281 PRESSURE: 3519300 -11202.2 30.0213 -31.588 30.0213 -11266.4 264.382 -52.387 254.242 -12826.6 GPRESSURE: 3519300 888.145 -132.746 -46.5465 -68.4758 979.964 216.472 -142.562 378.236 -851 PRESSAVG: 3519300 523.035 135.269 10.9414 135.269 401.521 150.12 -4.12525 142.843 -971.234 GPRESSAVG: 3519300 513.643 130.363 6.83136 125.209 404.69 146.315 -1.1299 132.879 -966.727 ENERGY: 3519300 6355.3250 12215.3045 4990.2759 241.5662 -113393.4669 1276.4453 0.9701 0.0000 35256.5520 -53057.0279 308.8960 -88313.5799 -52871.8163 308.6268 -11765.0951 339.0366 454729.6314 -15.5595 -16.1314 SMD 3519400 -18.5492 -9.32708 -29.0525 0 0 -53.0448 PRESSURE: 3519400 -12064.1 748.889 172.327 748.889 -11436.3 86.5569 154.652 76.5776 -13546.2 GPRESSURE: 3519400 152.257 403.389 -68.3323 375.348 461.099 -1.50583 3.98255 126.161 -1383.14 PRESSAVG: 3519400 539.717 205.431 66.6817 205.431 412.235 99.6494 51.9583 92.242 -941.468 GPRESSAVG: 3519400 546.604 201.34 61.7878 217.48 416.97 97.5785 43.9229 106.888 -947.901 ENERGY: 3519400 6415.7967 12148.6532 5086.2885 248.0943 -113237.2201 1081.3501 1.0306 0.0000 35246.6696 -53009.3373 308.8094 -88256.0069 -52821.9903 308.7351 -12348.8626 -256.5961 455553.1771 3.4948 5.2245 SMD 3519500 -18.4508 -9.31482 -29.1624 0 0 -45.4808 PRESSURE: 3519500 -11518.7 806.305 222.687 806.305 -11505.1 182.599 203.354 176.805 -12698.4 GPRESSURE: 3519500 871.309 396.186 23.4055 475.666 634.542 10.1041 -21.9292 70.7761 -532.352 PRESSAVG: 3519500 426.614 273.992 76.1408 273.992 376.582 109.46 58.5145 102.975 -838.85 GPRESSAVG: 3519500 437.445 277.8 92.7696 269.357 369.796 105.978 58.4063 93.6294 -833.385 ENERGY: 3519500 6412.1384 12138.6716 5076.0260 236.4471 -113344.4732 1259.7802 1.1740 0.0000 35249.5595 -52970.6765 308.8347 -88220.2360 -52785.2502 309.6876 -11907.3958 324.4999 456188.2127 -11.8848 -8.7149 SMD 3519600 -18.7887 -9.47503 -29.5249 0 0 -20.3636 PRESSURE: 3519600 -12322.5 144.037 347.855 144.037 -11753.6 400.109 324.972 392.101 -13446.3 GPRESSURE: 3519600 272.607 -115.321 234.111 18.3577 644.303 252.533 200.306 133.748 -1134.19 PRESSAVG: 3519600 419.947 260.936 114.211 260.936 468.483 177.651 91.5544 165.987 -941.259 GPRESSAVG: 3519600 413.45 267.49 113.876 254.739 460.48 182.959 94.2426 160.884 -938.434 ENERGY: 3519600 6415.9234 12151.5696 5035.7933 257.6997 -113640.5922 1308.4775 1.2870 0.0000 35459.9807 -53009.8612 310.6783 -88469.8418 -52819.3874 308.7038 -12507.4704 -72.4269 455797.2665 -17.6098 -21.5011 SMD 3519700 -18.7718 -9.76788 -29.257 0 0 -39.0483 PRESSURE: 3519700 -11938.4 356.214 221.078 356.214 -12069.4 388.293 212.451 377.848 -13217.3 GPRESSURE: 3519700 692.956 27.8662 296.679 82.14 361.805 241.863 37.3069 340.57 -1087.91 PRESSAVG: 3519700 457.045 92.1582 82.0178 92.1582 525.819 114.588 62.7991 103.431 -942.502 GPRESSAVG: 3519700 457.821 86.3238 81.4228 91.6339 528.495 114.667 56.5848 114.787 -946.124 ENERGY: 3519700 6351.9841 12180.0443 5061.9376 267.6245 -113226.2006 1105.0794 0.4596 0.0000 35337.3304 -52921.7407 309.6037 -88259.0711 -52734.7023 309.6456 -12408.3882 -11.0490 455198.7955 13.4542 13.3974 SMD 3519800 -18.6628 -9.66718 -29.4583 0 0 -25.1306 PRESSURE: 3519800 -11786.6 343.034 -213.815 343.034 -11520.1 117.933 -220.24 106.645 -12404.1 GPRESSURE: 3519800 619.819 149.652 -202.18 276.675 811.18 48.4089 -71.743 156.521 -341.579 PRESSAVG: 3519800 426.042 151.751 76.1091 151.751 526.986 43.3102 71.4694 33.9947 -881.301 GPRESSAVG: 3519800 421.484 153.682 64.8394 156.367 524.927 55.9642 83.2673 23.8321 -884.555 ENERGY: 3519800 6367.1841 12279.9054 5024.7733 248.0189 -113344.6200 1321.4142 0.5877 0.0000 35180.1046 -52922.6317 308.2262 -88102.7363 -52737.8926 309.0490 -11903.5958 363.1401 455134.6490 23.9092 20.6186 SMD 3519900 -18.6996 -9.44577 -29.4263 0 0 -27.4223 PRESSURE: 3519900 -11922.9 15.937 -180.132 15.937 -11564.8 -89.3439 -191.821 -99.5698 -12866.8 GPRESSURE: 3519900 738.028 -38.1892 -37.6052 -168.645 402.995 -79.5452 -48.4644 -23.2492 -937.785 PRESSAVG: 3519900 427.769 182.853 -5.82732 182.853 563.183 -45.2973 -10.9584 -53.1432 -1019.69 GPRESSAVG: 3519900 425.958 186.077 3.01031 184.179 562.969 -42.072 -17.8323 -46.434 -1014.59 ENERGY: 3519900 6459.7126 12154.6531 5066.7773 250.0072 -113242.7948 1219.0524 1.8576 0.0000 35222.9436 -52867.7911 308.6015 -88090.7347 -52690.6741 309.0824 -12118.1710 67.7460 455243.1062 -9.5810 -8.5542 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3520000 -18.9733 -9.02267 -29.3332 0 0 -33.9628 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3520000 -11643.6 266.926 9.95794 266.926 -11354.4 44.3457 6.90258 32.762 -13184.5 GPRESSURE: 3520000 554.559 -20.3244 -20.3715 172.114 538.378 255.681 30.9283 111.488 -1508.45 PRESSAVG: 3520000 413.226 185.744 37.3942 185.744 526.824 153.518 31.512 143.21 -929.169 GPRESSAVG: 3520000 416.454 173.081 35.2311 188.989 529.88 144.055 21.6474 130.13 -936.011 TIMING: 3520000 CPU: 81922.2, 0.0233654/step Wall: 81922.2, 0.0233654/step, 16.0962 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520000 6361.2693 12265.8316 5047.9200 241.7294 -113161.4473 1156.9216 2.5162 0.0000 35207.4847 -52877.7745 308.4661 -88085.2592 -52686.0556 309.4821 -12060.8578 -138.5031 455532.5887 3.6272 3.4408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3520000 WRITING COORDINATES TO DCD FILE AT STEP 3520000 WRITING COORDINATES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART VELOCITIES SMD 3520100 -19.0928 -8.97555 -29.34 0 0 -33.5587 PRESSURE: 3520100 -11893.6 -122.436 -30.0618 -122.436 -12266.8 -339.411 -41.7426 -357.754 -12832.1 GPRESSURE: 3520100 289.215 -139.842 132.561 -90.215 -132.848 -140.024 -127.349 -59.2969 -1242.31 PRESSAVG: 3520100 554.938 138.196 49.7081 138.196 462.504 -30.7969 41.9605 -46.7186 -953.242 GPRESSAVG: 3520100 553.658 151.576 51.6946 138.594 472.521 -31.8574 58.1891 -36.5169 -954.217 ENERGY: 3520100 6428.1173 12135.2474 5066.5832 259.1855 -113174.9243 1132.3405 1.5838 0.0000 35266.1852 -52885.6816 308.9804 -88151.8667 -52697.3151 309.6814 -12330.8305 -361.9809 455649.2801 21.4000 23.9873 SMD 3520200 -18.974 -9.20924 -29.2993 0 0 -36.4556 PRESSURE: 3520200 -12159 25.0565 168.818 25.0565 -11681.5 -300.719 151.35 -316.379 -13159.4 GPRESSURE: 3520200 351.956 6.9259 170 98.5514 367.078 -261.251 213.73 -378.284 -1064.37 PRESSAVG: 3520200 521.132 124.267 43.6024 124.267 485.723 35.8886 35.5938 19.0438 -995.565 GPRESSAVG: 3520200 521.439 126.755 46.9906 122.195 481.215 33.7794 31.7262 20.8126 -987.55 ENERGY: 3520200 6433.7752 12284.3760 5044.7013 234.2089 -113360.7175 1117.3277 1.4036 0.0000 35348.3597 -52896.5652 309.7003 -88244.9249 -52707.1742 309.2008 -12333.3037 -115.1119 454723.4833 3.7634 5.0349 LDB: ============= START OF LOAD BALANCING ============== 81971.3 LDB: ============== END OF LOAD BALANCING =============== 81971.3 SMD 3520300 -18.9651 -9.16467 -29.7377 0 0 -6.06516 PRESSURE: 3520300 -12187.5 486.402 -294.434 486.402 -12132.4 124.223 -315.334 114.549 -13538.1 GPRESSURE: 3520300 376.129 353.542 -210.258 279.56 303.409 11.1905 -90.4737 211.629 -1331.05 PRESSAVG: 3520300 468.206 122.102 12.5101 122.102 456.02 -5.94459 -8.75776 -18.913 -900.759 GPRESSAVG: 3520300 468.135 119.795 3.85489 112.872 457.934 1.19471 -16.9222 -26.6025 -901.758 ENERGY: 3520300 6517.6182 12307.7376 4993.7141 241.0864 -113405.4736 1215.4467 1.2353 0.0000 35196.3245 -52932.3109 308.3683 -88128.6354 -52749.1085 310.0203 -12619.3154 -217.1694 454497.8320 7.8223 8.1037 LDB: ============= START OF LOAD BALANCING ============== 81973.7 LDB: TIME 81973.7 LOAD: AVG 1.54592 MAX 1.60085 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26353 LDB: TIME 81973.7 LOAD: AVG 1.54592 MAX 1.60085 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26353 LDB: ============== END OF LOAD BALANCING =============== 81973.7 SMD 3520400 -18.8861 -9.92937 -29.2204 0 0 -42.074 PRESSURE: 3520400 -12243.3 255.02 -586.948 255.02 -11945.3 -108.474 -606.623 -121.958 -12941.7 GPRESSURE: 3520400 384.795 216.58 -252.619 66.0862 511.608 -94.1103 -203.171 -89.1148 -824.654 PRESSAVG: 3520400 511.291 146.499 -45.8088 146.499 411.043 -155.465 -71.2402 -170.739 -848.749 GPRESSAVG: 3520400 510.104 152.847 -43.406 154.984 407.667 -161.991 -72.9037 -171.81 -852.752 ENERGY: 3520400 6315.6247 12333.9806 5033.1984 263.5639 -113141.7400 1123.6637 1.6325 0.0000 35092.8002 -52977.2758 307.4613 -88070.0760 -52793.7536 308.6460 -12376.7627 23.9162 456215.7093 24.5282 21.6730 SMD 3520500 -19.186 -10.3551 -29.298 0 0 -36.7538 PRESSURE: 3520500 -11412.7 216.33 -673.287 216.33 -11978.2 -369.616 -696.502 -374.586 -12788.7 GPRESSURE: 3520500 911.75 216.042 -401.386 -33.5365 601.339 -132.898 -318.751 -176.308 -542.34 PRESSAVG: 3520500 560.221 117.818 -28.9844 117.818 402.22 -28.825 -49.2963 -34.4145 -947.507 GPRESSAVG: 3520500 555.794 103.062 -23.541 122.511 406.183 -31.5059 -44.1587 -27.3084 -943.032 ENERGY: 3520500 6387.6732 12207.6686 5003.0030 252.0308 -113639.4898 1432.9344 1.7962 0.0000 35389.8442 -52964.5395 310.0638 -88354.3837 -52774.8424 308.8299 -12059.8568 323.5832 455336.2544 4.9779 6.3153 SMD 3520600 -19.3753 -10.3154 -29.5412 0 0 -19.9278 PRESSURE: 3520600 -11734.8 -169.146 -66.1973 -169.146 -11352.8 -513.506 -98.5873 -520.297 -13028.1 GPRESSURE: 3520600 420.549 -66.712 -2.54764 -172.702 757.215 -342.449 -106.117 -218.294 -895.751 PRESSAVG: 3520600 545.349 96.2267 -43.194 96.2267 362.323 -193.132 -68.7348 -200.111 -950.299 GPRESSAVG: 3520600 540.512 97.3368 -42.3876 86.5731 354.745 -188.394 -73.1669 -195.559 -950.406 ENERGY: 3520600 6472.0730 12301.6766 5064.5505 237.8992 -113407.5063 1229.5358 2.2077 0.0000 35113.7661 -52985.7974 307.6450 -88099.5635 -52796.1272 309.4160 -12038.5279 94.0043 455692.0543 -14.2091 -18.3828 SMD 3520700 -19.3519 -10.0621 -30.1289 0 -0 20.8344 PRESSURE: 3520700 -11650.6 -20.7252 -297.903 -20.7252 -11744.8 -205.67 -331.74 -205.074 -13246.1 GPRESSURE: 3520700 762.85 35.458 -112.956 -219.431 562.399 -26.2378 -44.3392 141.042 -994.283 PRESSAVG: 3520700 607.937 -17.5056 29.7836 -17.5056 250.139 -76.9267 -1.54705 -81.0544 -889.357 GPRESSAVG: 3520700 612.032 -17.0413 28.4336 -14.4596 249.987 -75.3396 -6.37984 -81.1899 -887.712 ENERGY: 3520700 6420.0185 12174.6309 5066.2207 254.6027 -113393.1890 1353.1714 2.1652 0.0000 35231.5191 -52890.8605 308.6767 -88122.3797 -52705.4277 308.9806 -12213.8500 110.3217 456019.9556 -10.4270 -8.5644 SMD 3520800 -19.1188 -9.90691 -30.5975 0 -0 53.3247 PRESSURE: 3520800 -12109.3 279.962 -91.6876 279.962 -12152.8 128.604 -137.327 120.794 -12918.9 GPRESSURE: 3520800 213.423 -28.9495 -4.11263 -30.7263 -201.746 104.98 115.031 96.1568 -1043.17 PRESSAVG: 3520800 522.2 187.783 -183.509 187.783 453.818 -64.2846 -222.354 -67.683 -974.443 GPRESSAVG: 3520800 524.215 195.875 -183.192 184.878 456.022 -62.0977 -214.872 -64.4817 -978.382 ENERGY: 3520800 6452.2616 12219.0190 5082.8335 241.0558 -113047.2036 962.3062 2.7664 0.0000 35231.8169 -52855.1442 308.6793 -88086.9612 -52669.2137 308.9361 -12393.6644 -343.8306 456316.7071 0.5252 0.6183 SMD 3520900 -19.0677 -9.97738 -30.0733 0 -0 16.8321 PRESSURE: 3520900 -11912.6 544.417 27.9701 544.417 -11817.8 104.316 4.63684 105.857 -12893.6 GPRESSURE: 3520900 468.162 210.298 122.645 140.399 227.387 62.4733 90.9174 186.206 -888.531 PRESSAVG: 3520900 604.995 188.568 -48.3465 188.568 315.979 -8.66257 -83.2457 -12.0677 -923.518 GPRESSAVG: 3520900 609.309 182.637 -45.0574 192.282 318.61 -19.844 -78.958 -21.4016 -927.649 ENERGY: 3520900 6342.3073 12250.9354 5053.1800 223.1734 -113206.9214 1100.0672 1.1155 0.0000 35301.2133 -52934.9293 309.2873 -88236.1426 -52748.7839 309.3508 -12208.0157 -64.3273 455086.8002 -0.8482 0.0901 SMD 3521000 -19.0464 -9.7368 -29.2626 0 0 -39.5618 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3521000 -11807.8 216.311 39.2208 216.311 -11560.9 -304.624 20.8769 -305.087 -13422.9 GPRESSURE: 3521000 569.567 107.549 305.775 89.3266 741.657 33.1116 364.698 -94.787 -1104.96 PRESSAVG: 3521000 607.398 132.556 22.9259 132.556 474.165 -62.9926 3.33233 -59.2822 -1084.67 GPRESSAVG: 3521000 605.399 137.849 18.7857 120.933 472.655 -50.5936 -4.68482 -59.9738 -1078.81 TIMING: 3521000 CPU: 81945.5, 0.0232521/step Wall: 81945.5, 0.0232521/step, 16.0117 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3521000 6270.5808 12324.1436 5069.8422 234.4080 -113188.8583 1021.9754 0.5987 0.0000 35331.4367 -52935.8729 309.5521 -88267.3096 -52743.0832 309.4094 -12263.8729 68.7561 455891.5991 -1.0346 -0.2526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3521000 WRITING COORDINATES TO DCD FILE AT STEP 3521000 WRITING COORDINATES TO RESTART FILE AT STEP 3521000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3521000 FINISHED WRITING RESTART VELOCITIES SMD 3521100 -18.8819 -9.49599 -29.4673 0 0 -25.4086 PRESSURE: 3521100 -12068.8 110.052 -243.438 110.052 -12626 63.6841 -262.027 58.2396 -12851.1 GPRESSURE: 3521100 205.874 -51.1289 -138.78 19.9178 -178.11 123.107 103.686 -6.82482 -1056.88 PRESSAVG: 3521100 535.53 61.917 12.4201 61.917 319.693 -54.7823 -4.31391 -54.1092 -942.08 GPRESSAVG: 3521100 530.414 54.4849 2.35319 81.5179 332.265 -58.668 11.1992 -48.5142 -946.737 ENERGY: 3521100 6335.8019 12222.5356 5126.8541 243.8164 -113427.7481 1126.3087 0.8311 0.0000 35396.7459 -52974.8545 310.1243 -88371.6003 -52785.9536 309.6869 -12515.3120 -343.0389 456767.2249 -28.9522 -28.0192 SMD 3521200 -18.2325 -9.31156 -29.173 0 0 -45.9283 PRESSURE: 3521200 -11531.1 218.578 167.885 218.578 -11866 -143.481 146.296 -148.733 -13055.3 GPRESSURE: 3521200 732.34 9.1097 358.673 160.864 344.861 -13.6949 296.867 -273.233 -1029.19 PRESSAVG: 3521200 507.87 35.8786 85.2153 35.8786 383.794 -84.7689 62.4372 -90.1701 -886.38 GPRESSAVG: 3521200 513.565 43.8342 87.1852 30.6936 373.464 -90.6858 54.1333 -97.2382 -884.836 ENERGY: 3521200 6421.3697 12252.9456 5030.3689 234.5952 -113293.9651 1173.6784 1.2391 0.0000 35218.0898 -52961.6783 308.5590 -88179.7681 -52773.1160 309.5198 -12150.8313 16.0050 456754.5452 1.7616 0.7308 SMD 3521300 -18.3779 -9.40371 -29.0854 0 0 -52.0808 PRESSURE: 3521300 -12293.6 295.32 -171.51 295.32 -11867.4 -167.88 -205.862 -175.087 -13547.2 GPRESSURE: 3521300 53.3037 244.799 -11.8029 288.768 255.216 -174.502 125.903 -145.082 -1442.7 PRESSAVG: 3521300 504.003 7.59607 99.8697 7.59607 406.879 0.897751 70.8935 -6.67137 -919.882 GPRESSAVG: 3521300 504.019 -4.3172 111.536 9.65053 398.821 0.980287 74.2868 -0.36917 -926.543 ENERGY: 3521300 6368.6249 12151.3120 5080.4631 237.9844 -113315.8501 1242.4652 2.5746 0.0000 35187.1786 -53045.2474 308.2882 -88232.4260 -52857.9463 308.8906 -12569.4097 -378.0588 456562.8111 -3.0001 -7.9010 SMD 3521400 -18.1597 -9.42926 -28.7691 0 0 -74.1242 PRESSURE: 3521400 -11250.2 -184.935 115.266 -184.935 -11528.8 93.0189 75.5223 89.276 -12466.2 GPRESSURE: 3521400 845.519 160.353 296.764 27.1519 681.993 112.423 303.807 45.7615 -274.623 PRESSAVG: 3521400 605.765 101.483 8.07944 101.483 444.018 -57.4908 -30.1476 -63.7261 -1075.21 GPRESSAVG: 3521400 603.373 119.545 6.17413 95.4555 452.595 -54.1153 -28.4949 -57.7646 -1068.06 ENERGY: 3521400 6336.5129 12229.0221 5156.1052 234.5262 -113876.5541 1586.2467 2.2792 0.0000 35180.0352 -53151.8268 308.2256 -88331.8620 -52967.3524 308.6482 -11748.4234 417.6299 455132.4821 -8.4766 -4.0308 SMD 3521500 -18.0405 -9.35573 -29.6202 0 0 -15.063 PRESSURE: 3521500 -11637.3 -86.3202 87.9574 -86.3202 -11710 -269.828 61.7907 -271.36 -13015.5 GPRESSURE: 3521500 485.831 254.41 -148.061 43.2796 331.953 -60.057 16.5638 -293.281 -961.263 PRESSAVG: 3521500 606.467 89.3335 25.5806 89.3335 528.914 24.3502 -5.33196 21.7493 -1051 GPRESSAVG: 3521500 602.524 84.6616 14.8431 77.8635 529.437 28.4524 -16.7689 12.0168 -1047.39 ENERGY: 3521500 6319.5440 12286.8155 5053.9905 260.3594 -113521.4754 1405.1407 1.3421 0.0000 34998.8609 -53195.4224 306.6383 -88194.2833 -53010.8637 308.1495 -12120.9008 -47.8266 456333.4223 28.1256 28.1893 SMD 3521600 -17.7929 -9.93495 -30.3533 0 -0 35.8037 PRESSURE: 3521600 -11753.8 273.793 -153.244 273.793 -11552.7 53.9002 -181.533 46.9733 -13458.4 GPRESSURE: 3521600 705.983 234.122 -203.305 249.168 806.076 93.8847 -262.378 -106.466 -949.069 PRESSAVG: 3521600 538.542 15.0972 41.2077 15.0972 423.539 -137.463 16.0457 -141.476 -916.056 GPRESSAVG: 3521600 547.566 12.2757 44.292 27.5693 432.799 -143.695 15.8757 -149.693 -921.112 ENERGY: 3521600 6321.8502 12254.4473 5062.6652 264.5309 -113523.3598 1393.4459 1.1140 0.0000 35034.0823 -53191.2242 306.9468 -88225.3064 -53004.1425 307.6238 -12255.0052 187.6633 455981.6440 15.3414 19.7511 SMD 3521700 -17.6975 -10.0523 -30.2082 0 -0 25.6504 PRESSURE: 3521700 -11456.1 -42.8565 268.552 -42.8565 -11288.3 -255.288 245.089 -252 -12866.3 GPRESSURE: 3521700 1063.17 110.221 95.147 52.9243 1088.57 -131.162 284.241 -154.3 -399.677 PRESSAVG: 3521700 470.21 95.4872 0.0551757 95.4872 557.684 -33.0189 -27.8113 -34.2255 -1046.57 GPRESSAVG: 3521700 473.369 88.7055 5.74366 92.2313 539.791 -29.4864 -16.8072 -19.7534 -1043.98 ENERGY: 3521700 6362.3568 12272.1168 5041.7153 254.1980 -113894.5840 1556.7170 1.3158 0.0000 35127.2328 -53278.9314 307.7630 -88406.1642 -53091.1133 308.2555 -11870.1965 584.0227 454996.5779 -6.2247 -10.2745 SMD 3521800 -17.5312 -9.42099 -29.6754 0 0 -11.4356 PRESSURE: 3521800 -12073.7 -22.5364 25.5152 -22.5364 -12164.7 128.094 8.77361 120.307 -12589.2 GPRESSURE: 3521800 478.104 -9.46439 42.8751 -111.36 200.98 184.393 39.3373 -25.2464 -631.181 PRESSAVG: 3521800 507.264 68.8549 32.4414 68.8549 563.136 -103.816 15.7796 -106.29 -967.027 GPRESSAVG: 3521800 498.801 69.2197 24.017 70.0245 565.526 -104.766 7.75717 -107.429 -972.3 ENERGY: 3521800 6342.9435 12267.4063 5013.4721 268.8586 -113684.0719 1394.2370 0.8931 0.0000 35070.0869 -53326.1743 307.2623 -88396.2612 -53148.0289 308.5964 -12275.8818 15.9674 455835.3781 34.4577 30.6756 SMD 3521900 -18.0081 -9.14199 -29.2566 0 0 -40.6029 PRESSURE: 3521900 -11818.5 494.848 94.5901 494.848 -11790.7 -91.026 62.5911 -100.295 -12609.4 GPRESSURE: 3521900 437.38 154.94 218.399 394.493 401.669 -194.585 108.228 -163.506 -677.073 PRESSAVG: 3521900 354.305 55.9029 37.6274 55.9029 412.425 -66.5518 13.6797 -75.8221 -817.969 GPRESSAVG: 3521900 358.662 55.2926 47.885 56.8884 421.291 -66.4305 22.0306 -69.9318 -821.833 ENERGY: 3521900 6328.7690 12211.8659 5054.3004 251.7543 -113514.4120 1238.3374 2.0371 0.0000 35169.9829 -53257.3650 308.1375 -88427.3479 -53070.4522 308.1538 -12072.8758 53.9920 455439.3881 -17.0795 -13.9602 SMD 3522000 -18.8908 -9.16611 -29.147 0 0 -48.2893 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3522000 -12576.6 226.23 172.2 226.23 -11833.7 -163.232 140.205 -169.916 -13930.7 GPRESSURE: 3522000 150.571 -60.8527 27.4078 -87.3802 430.84 -128.491 51.2768 -59.5193 -1593.37 PRESSAVG: 3522000 524.412 9.41324 -29.4957 9.41324 437.441 -70.0018 -64.2866 -78.7277 -868.823 GPRESSAVG: 3522000 525.236 4.88714 -38.2302 14.8671 435.471 -71.1725 -67.8634 -91.0457 -858.89 TIMING: 3522000 CPU: 81968.7, 0.0232352/step Wall: 81968.7, 0.0232352/step, 15.9936 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3522000 6406.0998 12137.8285 5086.4471 240.4558 -113540.0882 1255.7020 1.8294 0.0000 35290.1595 -53121.5661 309.1904 -88411.7256 -52935.5511 309.1569 -12780.3322 -337.3184 454909.4058 31.0100 33.9389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3522000 WRITING COORDINATES TO DCD FILE AT STEP 3522000 WRITING COORDINATES TO RESTART FILE AT STEP 3522000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3522000 FINISHED WRITING RESTART VELOCITIES SMD 3522100 -18.7136 -9.3751 -29.4789 0 0 -25.2976 PRESSURE: 3522100 -11995.6 232.422 -251.48 232.422 -12202.1 -407.426 -275.211 -412.192 -13821.5 GPRESSURE: 3522100 537.547 59.1392 -154.738 79.821 220.896 -146.904 -132.99 -44.2233 -1334.65 PRESSAVG: 3522100 501.792 235.68 90.6272 235.68 452.314 52.4522 60.5942 47.9038 -1052.45 GPRESSAVG: 3522100 493.871 243.685 91.997 229.614 448.088 54.0645 60.8442 50.4634 -1055.32 ENERGY: 3522100 6401.0489 12315.5484 5083.0521 254.2734 -113384.7198 1098.6523 1.0132 0.0000 35073.8098 -53157.3216 307.2949 -88231.1314 -52972.4251 308.9015 -12673.0444 -192.0677 455398.3420 -32.7811 -37.7876 SMD 3522200 -18.5491 -9.46298 -29.5236 0 0 -22.2596 PRESSURE: 3522200 -11937.4 225.425 177.026 225.425 -11416.8 -226.314 162.583 -225.761 -13414.8 GPRESSURE: 3522200 445.993 -4.1205 130.054 69.6057 581.359 -123.06 121.063 -68.9926 -1224.59 PRESSAVG: 3522200 541.31 96.3438 159.886 96.3438 430.536 -104.543 143.249 -108.73 -928.619 GPRESSAVG: 3522200 547.095 91.6489 164.472 109.654 423.321 -105.946 147.438 -107.644 -930.056 ENERGY: 3522200 6377.3836 12130.1599 5061.1268 260.3227 -113398.8357 1208.2995 0.3757 0.0000 35164.1669 -53197.0005 308.0866 -88361.1674 -53013.4246 307.8134 -12256.3416 -65.7469 455403.7785 14.4091 13.4532 SMD 3522300 -18.702 -9.21373 -29.4833 0 0 -25.1328 PRESSURE: 3522300 -12105.2 129.91 39.2218 129.91 -11536.5 -362.37 20.8506 -370.396 -12718.6 GPRESSURE: 3522300 223.167 -88.9379 -213.548 101.181 434.891 -313.258 -78.4773 -181.241 -810.934 PRESSAVG: 3522300 578.845 111.285 109.038 111.285 453.82 -19.3324 89.638 -23.0904 -1048.65 GPRESSAVG: 3522300 574.12 106.091 113.646 108.486 461.838 -16.1661 77.9538 -31.7507 -1046.44 ENERGY: 3522300 6416.5172 12294.1074 5124.1741 238.4071 -113756.5098 1407.0521 0.6596 0.0000 35112.5171 -53163.0752 307.6340 -88275.5922 -52980.5819 308.6552 -12120.0863 -50.9585 454761.9696 -5.3294 -3.4925 SMD 3522400 -18.3408 -9.32543 -29.2324 0 0 -42.6318 PRESSURE: 3522400 -11914 317.845 10.6957 317.845 -11183.7 -471.374 -5.50021 -473.679 -12737.3 GPRESSURE: 3522400 670.655 112.511 172.488 72.8436 922.044 -381.417 239.745 -439.499 -461.515 PRESSAVG: 3522400 520.928 19.4999 -1.64305 19.4999 434.074 -117.884 -20.0656 -122.115 -982.103 GPRESSAVG: 3522400 521.887 27.6951 -8.74201 16.2461 439.384 -118.971 -11.7843 -111.813 -982.475 ENERGY: 3522400 6395.3584 12156.6304 5079.7288 251.0452 -113876.2778 1510.5470 0.4865 0.0000 35218.1586 -53264.3229 308.5596 -88482.4815 -53077.1017 308.4377 -11945.0072 377.0613 454074.3793 -9.0334 -7.0682 SMD 3522500 -17.8117 -9.54574 -28.703 0 0 -79.4822 PRESSURE: 3522500 -11982.7 4.94036 -141.007 4.94036 -11784.7 -138.483 -144.856 -142.924 -13209.7 GPRESSURE: 3522500 469.716 -67.2876 -55.5253 -197.004 524.13 -150.039 15.5987 -129.315 -1177.65 PRESSAVG: 3522500 534.291 66.515 40.199 66.515 453.545 -12.8961 27.9003 -16.7894 -983.553 GPRESSAVG: 3522500 543.456 73.753 35.8781 65.1475 445.73 -19.8423 31.0571 -18.1432 -987.709 ENERGY: 3522500 6283.4433 12368.2502 5066.5331 237.1901 -113373.9752 1009.0835 0.3421 0.0000 35090.7751 -53318.3578 307.4435 -88409.1329 -53129.0444 307.9973 -12325.7190 -61.2672 454818.6856 1.4275 0.4923 SMD 3522600 -17.7655 -9.5863 -29.2175 0 0 -43.8091 PRESSURE: 3522600 -12086.7 -126.76 271.945 -126.76 -12247.6 148.551 262.165 141.705 -12943.2 GPRESSURE: 3522600 450.768 -229.556 178.863 22.0036 174.183 410.209 8.72317 71.515 -762.421 PRESSAVG: 3522600 520.381 -12.0032 19.8683 -12.0032 408.746 2.17151 14.9146 -5.24171 -952.816 GPRESSAVG: 3522600 518.81 -20.7074 27.1163 -13.7771 409.848 6.8341 12.1216 -0.871081 -945.722 ENERGY: 3522600 6378.0421 12185.9628 5055.2365 236.6396 -113678.1381 1322.8400 0.6527 0.0000 35140.3478 -53358.4165 307.8779 -88498.7644 -53169.8047 308.3148 -12425.8422 -45.8231 454117.0724 -7.8966 -5.6880 SMD 3522700 -18.0542 -9.60494 -29.6093 0 0 -16.6525 PRESSURE: 3522700 -12276.2 229.145 -377.377 229.145 -11861.5 -241.663 -395.022 -249.824 -13143.4 GPRESSURE: 3522700 587.074 273.651 -359.359 205.75 579.197 -52.0985 -272.482 -181.721 -797.842 PRESSAVG: 3522700 498.892 62.9636 -31.3309 62.9636 440.002 -43.2434 -43.1732 -50.188 -900.429 GPRESSAVG: 3522700 498.521 64.068 -32.0824 62.4447 446.178 -38.7508 -48.9952 -54.6368 -896.649 ENERGY: 3522700 6359.1374 12209.3466 5008.1536 246.6412 -113309.7636 1061.3001 1.1089 0.0000 35156.7810 -53267.2949 308.0218 -88424.0759 -53085.6964 307.9702 -12427.0257 122.8099 453850.0608 12.8214 16.0169 SMD 3522800 -17.9269 -9.74555 -29.5403 0 0 -21.5201 PRESSURE: 3522800 -12745.7 -210.464 -340.888 -210.464 -11864 -172.128 -349.125 -171.377 -13639.5 GPRESSURE: 3522800 -132.263 35.0308 -168.925 -101.074 412.889 -131.254 -127.068 -125.635 -1410.31 PRESSAVG: 3522800 494.058 47.744 48.9727 47.744 574.341 -5.76637 35.5233 -11.2797 -988.871 GPRESSAVG: 3522800 498.095 38.3248 49.6205 47.0231 567.366 -5.20674 32.1001 -9.10487 -999.948 ENERGY: 3522800 6419.4260 12141.6528 5042.3375 233.9838 -113225.1597 1002.0922 1.5690 0.0000 35147.8785 -53236.2200 307.9439 -88384.0984 -53047.3627 308.7299 -12749.7144 -376.5607 455595.9941 26.5093 21.8376 SMD 3522900 -17.7038 -9.97646 -29.3604 0 0 -34.0894 PRESSURE: 3522900 -12335.8 76.5845 -22.5631 76.5845 -12124.7 -167.655 -38.847 -164.096 -13373.1 GPRESSURE: 3522900 129.182 162.776 250.118 81.9375 367.802 -70.6917 205.898 30.915 -1069.54 PRESSAVG: 3522900 439.865 45.2287 74.6542 45.2287 493.409 -52.5825 63.8394 -53.7605 -932.834 GPRESSAVG: 3522900 438.16 51.5381 67.3618 42.9714 491.508 -57.6623 67.7024 -62.1174 -933.985 ENERGY: 3522900 6310.6602 12216.2264 5013.9114 240.9935 -113550.9493 1170.5294 1.3330 0.0000 35335.7563 -53261.5391 309.5899 -88597.2954 -53072.7585 308.5721 -12611.2026 -190.8513 455282.2542 0.1468 -1.4393 SMD 3523000 -17.506 -10.3334 -29.651 0 0 -13.9654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3523000 -12174.5 315.032 4.72494 315.032 -12045.7 -263.543 2.13692 -250.03 -13015.3 GPRESSURE: 3523000 224.147 101.823 84.6171 256.448 478.311 -91.8234 118.276 -42.3936 -1077.77 PRESSAVG: 3523000 415.643 157.879 -90.0872 157.879 547.433 -4.43967 -99.7492 4.69301 -921.161 GPRESSAVG: 3523000 415.56 162.95 -97.1915 152.135 547.47 -9.2794 -90.6877 17.8427 -917.028 TIMING: 3523000 CPU: 81992, 0.0232662/step Wall: 81992, 0.0232662/step, 16.0084 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3523000 6400.1270 12223.1512 4988.1550 251.6822 -113482.6065 1223.7982 0.4943 0.0000 35114.2132 -53280.9854 307.6489 -88395.1986 -53100.9391 308.5339 -12411.8464 -125.1045 455451.1744 13.9719 15.3337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3523000 WRITING COORDINATES TO DCD FILE AT STEP 3523000 WRITING COORDINATES TO RESTART FILE AT STEP 3523000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3523000 FINISHED WRITING RESTART VELOCITIES SMD 3523100 -17.823 -10.0918 -29.5241 0 0 -22.8504 PRESSURE: 3523100 -12113 283.606 -42.4099 283.606 -12027.3 10.8521 -40.0637 19.808 -12433.5 GPRESSURE: 3523100 217.747 249.217 -8.17713 186.409 174.011 152.777 1.64015 26.428 -908.531 PRESSAVG: 3523100 456.983 78.3395 -65.5335 78.3395 471.192 -30.4524 -65.5496 -19.1817 -1010.37 GPRESSAVG: 3523100 447.625 75.5175 -60.4042 74.855 471.27 -28.7596 -76.1058 -24.4567 -1014.82 ENERGY: 3523100 6306.4589 12146.4178 5029.6902 251.6821 -113184.5346 1024.6731 0.2010 0.0000 35209.4348 -53215.9767 308.4832 -88425.4115 -53034.3155 308.0328 -12191.2720 -172.2576 455466.4594 -27.3967 -31.9758 SMD 3523200 -18.3765 -10.1828 -29.6765 0 0 -12.3331 PRESSURE: 3523200 -12208.7 -61.3589 44.1255 -61.3589 -12053.7 -347.081 42.9369 -359.114 -13293 GPRESSURE: 3523200 246.819 -204.18 173.06 74.2323 126.856 -177.326 72.4277 -175.101 -1146.34 PRESSAVG: 3523200 404.121 0.1402 -167.048 0.1402 543.574 -19.4537 -169.702 -22.507 -949.897 GPRESSAVG: 3523200 409.592 -8.41966 -157.895 13.8399 549.964 -23.1647 -170.029 -17.287 -948.78 ENERGY: 3523200 6440.3613 12317.3044 5065.0710 233.1856 -113623.2083 1267.3325 0.8602 0.0000 35041.9856 -53257.1076 307.0161 -88299.0932 -53071.2411 308.3727 -12518.4581 -257.5544 455245.2775 -0.7342 3.5921 SMD 3523300 -18.6274 -10.2473 -29.2683 0 0 -40.7638 PRESSURE: 3523300 -12203.3 601.77 43.7251 601.77 -12092.4 52.0281 44.7728 40.4234 -12891.7 GPRESSURE: 3523300 101.803 359.174 -15.7365 55.6294 356.741 -45.9232 82.6702 56.6673 -640.121 PRESSAVG: 3523300 410.084 -24.4134 -0.195192 -24.4134 559.169 10.6582 -2.73723 -0.825308 -946.861 GPRESSAVG: 3523300 409.192 -24.9599 -6.19226 -17.1819 559.284 10.6937 2.93923 -3.27759 -940.878 ENERGY: 3523300 6452.6159 12195.6647 5044.1189 252.3626 -113493.5374 1210.4153 0.6503 0.0000 34976.6694 -53361.0403 306.4438 -88337.7097 -53180.0814 307.6800 -12395.8246 -60.5255 455375.4649 7.4639 9.1995 SMD 3523400 -18.5311 -10.3371 -29.5783 0 0 -19.2942 PRESSURE: 3523400 -11865 375.643 -206.828 375.643 -12075.2 81.9791 -206.886 73.739 -13148 GPRESSURE: 3523400 410.563 201.449 -127.847 37.8328 102.842 153.612 -86.3474 -99.6488 -944.82 PRESSAVG: 3523400 543.905 7.24518 -16.3342 7.24518 518.713 -82.2471 -19.1411 -95.1476 -947.524 GPRESSAVG: 3523400 542.043 19.0059 -15.9212 -9.73106 516.23 -75.3601 -15.847 -102.441 -948.691 ENERGY: 3523400 6400.7972 12267.5142 5015.6046 263.2574 -113414.3562 1114.9384 0.8706 0.0000 35103.4196 -53247.9542 307.5543 -88351.3737 -53068.9444 308.5694 -12362.7261 -143.8052 456093.6205 38.3647 36.5274 SMD 3523500 -18.3861 -10.2176 -29.3082 0 0 -38.1272 PRESSURE: 3523500 -11588.7 319.935 -140.822 319.935 -11487.3 9.5832 -146.153 3.9506 -12932.6 GPRESSURE: 3523500 838.048 338.334 -169.261 329.97 869.556 187.17 -58.3496 26.2395 -595.681 PRESSAVG: 3523500 534.088 113.779 -25.0591 113.779 400.319 -28.172 -29.7083 -34.2304 -1037.84 GPRESSAVG: 3523500 536.441 108.609 -17.088 113.61 400.519 -22.6012 -32.3976 -29.3544 -1035.68 ENERGY: 3523500 6495.1063 12282.7067 5013.1945 256.7581 -113772.0254 1534.5136 0.5119 0.0000 34966.8982 -53222.3361 306.3582 -88189.2343 -53040.1089 308.2288 -12002.8614 370.6410 454699.5155 -34.4768 -32.9064 SMD 3523600 -18.3148 -10.0382 -29.4208 0 0 -30.3794 PRESSURE: 3523600 -12217.7 80.1298 67.9897 80.1298 -11886.7 94.2035 73.1816 84.9243 -13579.5 GPRESSURE: 3523600 352.91 138.469 101.657 52.4755 346.835 -22.1405 202.125 211.947 -1197.77 PRESSAVG: 3523600 507.184 150.566 -72.9238 150.566 533.257 29.5572 -69.6471 23.1243 -1004.71 GPRESSAVG: 3523600 499.266 158.131 -82.6001 167.65 530.786 28.0495 -68.0704 17.2462 -1016.31 ENERGY: 3523600 6393.6848 12353.5575 5067.2996 264.3065 -113382.1746 935.9615 0.8496 0.0000 35064.7576 -53301.7574 307.2156 -88366.5150 -53116.2357 308.2243 -12561.3055 -166.0068 455788.6463 11.9097 4.5808 SMD 3523700 -18.4918 -10.2796 -29.7064 0 0 -10.5991 PRESSURE: 3523700 -11803.1 76.2283 -243.63 76.2283 -11289.4 156.142 -254.132 146.687 -13374.6 GPRESSURE: 3523700 545.622 -102.434 -179.726 -40.1148 453.806 177.557 -130.77 92.5494 -1402.27 PRESSAVG: 3523700 483.835 176.875 -133.567 176.875 544.171 -16.5616 -136.291 -25.1393 -998.942 GPRESSAVG: 3523700 478.848 172.999 -125.458 165.164 546.871 -19.6342 -148.415 -24.9503 -992.599 ENERGY: 3523700 6478.7529 12084.8676 5062.2159 253.9942 -113451.0420 1174.7490 0.8195 0.0000 35079.0322 -53316.6106 307.3407 -88395.6428 -53134.7740 308.0341 -12155.6909 -134.2818 454508.3634 9.6878 11.0399 SMD 3523800 -18.4744 -10.1357 -29.4906 0 0 -25.6644 PRESSURE: 3523800 -11355.1 297.79 89.7348 297.79 -11925 -141.428 81.0703 -154.568 -13012.8 GPRESSURE: 3523800 516.134 279.423 30.3144 290.903 198.646 -12.1979 142.373 227.624 -1001.85 PRESSAVG: 3523800 560.687 141.991 -89.1897 141.991 534.267 67.7791 -99.3593 55.3482 -1045.9 GPRESSAVG: 3523800 571.739 141.406 -93.037 139.874 531.353 72.298 -93.9892 57.8382 -1043.49 ENERGY: 3523800 6332.2768 12359.3464 5035.6546 240.1634 -113668.0319 1297.3479 0.9478 0.0000 35045.0900 -53357.2051 307.0433 -88402.2951 -53172.8368 307.9062 -12097.6295 -95.6887 454594.2678 16.3498 19.8667 SMD 3523900 -18.2883 -10.1453 -29.5557 0 0 -21.2088 PRESSURE: 3523900 -11794.1 54.8917 -223.804 54.8917 -11736.6 516.891 -241.735 502.567 -13375.8 GPRESSURE: 3523900 644.38 136.754 -241.873 186.061 630.347 364.772 -281.565 279.273 -1208.93 PRESSAVG: 3523900 599.871 179.746 -47.1218 179.746 424.316 174.793 -62.9976 160.77 -1097.89 GPRESSAVG: 3523900 598.651 172.725 -42.3056 182.141 434.734 153.996 -60.6412 162.797 -1095 ENERGY: 3523900 6406.5786 12106.0869 4984.8584 257.4085 -113756.2554 1387.0799 1.1242 0.0000 35274.8025 -53338.3164 309.0559 -88613.1189 -53148.8936 308.3594 -12302.1610 21.9331 453972.7077 -24.5680 -20.5370 SMD 3524000 -18.0081 -10.2578 -29.9489 0 -0 6.03954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3524000 -12427.2 718.595 -93.1803 718.595 -11684.7 -200.92 -104.19 -206.365 -13315.3 GPRESSURE: 3524000 157.404 118.223 -58.0175 548.622 392.822 57.9911 -59.6896 -205.577 -1132.21 PRESSAVG: 3524000 474.641 188.001 -90.6309 188.001 566.849 44.7964 -105.547 33.5799 -1042.39 GPRESSAVG: 3524000 482.591 188.107 -105.162 180.321 565.816 61.0829 -103.273 30.84 -1045.95 TIMING: 3524000 CPU: 82015.3, 0.0233299/step Wall: 82015.3, 0.0233299/step, 16.0458 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3524000 6461.6218 12129.0557 5078.9562 249.4604 -113587.5989 1063.3462 0.9489 0.0000 35172.6507 -53431.5588 308.1609 -88604.2096 -53243.5076 308.7877 -12475.7543 -193.9959 454214.2652 -0.2994 0.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3524000 WRITING COORDINATES TO DCD FILE AT STEP 3524000 WRITING COORDINATES TO RESTART FILE AT STEP 3524000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3524000 FINISHED WRITING RESTART VELOCITIES SMD 3524100 -18.5094 -10.2178 -29.6672 0 0 -13.6019 PRESSURE: 3524100 -12560.5 481.496 286.618 481.496 -11589.5 119.509 279.861 115.47 -13887.2 GPRESSURE: 3524100 283.611 203.809 183.749 274.932 601.696 240.83 200.946 32.5439 -1342.35 PRESSAVG: 3524100 567.329 255.659 30.2292 255.659 489.074 48.2804 19.5518 44.3779 -1065.15 GPRESSAVG: 3524100 566.463 253.663 39.8293 265.211 479.097 51.6998 9.44019 37.8065 -1063.99 ENERGY: 3524100 6393.6952 12125.5199 5049.2664 240.2504 -113510.6003 1081.4717 1.0376 0.0000 35185.3371 -53434.0219 308.2720 -88619.3590 -53240.9756 308.3731 -12679.0598 -152.3468 454972.0574 -2.9147 -6.1422 SMD 3524200 -18.3213 -10.1782 -30.0925 0 -0 15.8764 PRESSURE: 3524200 -12665.8 344.331 -212.063 344.331 -11857.7 19.7501 -211.564 18.8475 -13527.7 GPRESSURE: 3524200 91.5429 273.841 -121.974 206.29 295.604 89.9133 -359.881 11.2347 -1248.89 PRESSAVG: 3524200 629.227 255.735 29.4339 255.735 485.623 114.314 24.6116 111.818 -1075.73 GPRESSAVG: 3524200 621.694 269.17 28.2596 254.038 489.273 114.615 28.9816 119.743 -1076.29 ENERGY: 3524200 6437.7686 12207.0822 5047.4531 251.0344 -113631.8671 993.5725 0.3665 0.0000 35251.2250 -53443.3648 308.8493 -88694.5898 -53257.9308 308.2042 -12683.7475 -287.2489 455570.5752 13.0397 11.5575 LDB: ============= START OF LOAD BALANCING ============== 82064.4 LDB: ============== END OF LOAD BALANCING =============== 82064.4 SMD 3524300 -17.973 -10.0854 -29.8049 0 0 -4.17618 PRESSURE: 3524300 -11584.4 298.652 -232.129 298.652 -11273.7 -29.9335 -230.729 -39.403 -12952.4 GPRESSURE: 3524300 993.826 213.383 -257.509 290.397 621.962 -211.003 -317.136 -134.394 -926.101 PRESSAVG: 3524300 645.482 157.137 -8.67128 157.137 451.165 90.7955 -8.92278 88.6485 -1104.34 GPRESSAVG: 3524300 639.185 158.138 -3.25222 161.32 455.161 71.6858 -9.1916 92.4038 -1111.03 ENERGY: 3524300 6350.6134 12218.2904 5015.7240 253.5890 -113715.6805 1247.2281 0.5747 0.0000 35169.8114 -53459.8496 308.1360 -88629.6610 -53273.2130 308.5440 -11936.8284 229.8958 453744.1932 -2.5630 -5.5611 LDB: ============= START OF LOAD BALANCING ============== 82066.8 LDB: TIME 82066.8 LOAD: AVG 1.54989 MAX 1.58583 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26586 LDB: TIME 82066.8 LOAD: AVG 1.54989 MAX 1.58583 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26586 LDB: ============== END OF LOAD BALANCING =============== 82066.8 SMD 3524400 -18.2537 -10.4798 -29.8588 0 0 -0.501328 PRESSURE: 3524400 -11582.4 495.654 177.157 495.654 -11522 131.383 148.554 120.214 -13132.5 GPRESSURE: 3524400 669.997 327.491 75.773 400.999 699.488 44.306 -42.2735 -3.70053 -1130.56 PRESSAVG: 3524400 656.751 157.059 -53.8515 157.059 499.914 102.483 -64.3623 94.4542 -1135.22 GPRESSAVG: 3524400 653.835 150.521 -59.835 153.632 496.076 117.507 -66.8563 80.0402 -1127.88 ENERGY: 3524400 6394.2337 12242.8225 5031.9308 242.1372 -113572.4641 1147.7534 1.2654 0.0000 35163.8506 -53348.4705 308.0838 -88512.3211 -53170.4935 307.6341 -12078.9465 79.6425 453062.6126 7.1499 7.3444 SMD 3524500 -18.5966 -10.3124 -29.5664 0 0 -20.8885 PRESSURE: 3524500 -11625.7 -58.5668 -129.93 -58.5668 -12069.8 161.673 -136.327 164.823 -13731.5 GPRESSURE: 3524500 559.513 21.1534 -28.8789 47.6534 225.786 -78.5607 -111.999 179.437 -1352.28 PRESSAVG: 3524500 560.059 39.3048 -18.047 39.3048 463.013 28.0608 -38.0839 24.3654 -1037.77 GPRESSAVG: 3524500 571.023 46.8089 -4.68825 33.2012 464.416 28.8678 -39.2089 31.4321 -1038.73 ENERGY: 3524500 6359.8143 12294.9583 5031.9474 225.1162 -113596.4218 1201.7991 0.4016 0.0000 35142.2266 -53340.1583 307.8943 -88482.3849 -53150.6277 308.3279 -12475.6597 -188.9925 453958.2976 -4.9001 -1.0956 SMD 3524600 -18.5696 -10.2542 -30.135 0 -0 18.5485 PRESSURE: 3524600 -11388.9 324.705 -255.875 324.705 -11732.4 223.963 -265.445 218.55 -13973.5 GPRESSURE: 3524600 667.639 364.14 -156.565 219.776 391.197 86.2611 -192.218 25.0775 -1459.88 PRESSAVG: 3524600 721.766 113.53 -118.758 113.53 406.004 40.9106 -126.607 40.3057 -1140.6 GPRESSAVG: 3524600 714.727 111.103 -124.708 126.15 411.062 49.0147 -130.509 42.0583 -1142.81 ENERGY: 3524600 6324.9794 12272.3969 5128.5483 233.6378 -113424.6485 1049.2900 0.8183 0.0000 35071.6193 -53343.3586 307.2757 -88414.9778 -53148.9592 308.1414 -12364.9298 -133.6796 454381.5743 -4.2781 -5.6751 SMD 3524700 -18.2403 -10.2169 -29.8034 0 0 -4.55782 PRESSURE: 3524700 -12494 344.898 60.3545 344.898 -11979 288.545 66.8145 278.749 -13702.6 GPRESSURE: 3524700 -51.0768 295.085 235.454 293.041 -19.6608 218.861 256.301 217.035 -1464.41 PRESSAVG: 3524700 666.778 86.5712 52.5194 86.5712 489.079 64.2088 47.0155 58.3097 -1151.32 GPRESSAVG: 3524700 671.405 86.9826 48.4811 80.7653 483.955 54.3247 63.3307 48.0343 -1143.94 ENERGY: 3524700 6384.3236 12193.1641 5023.9667 255.6118 -113228.9283 843.9131 0.3077 0.0000 35289.1056 -53238.5358 309.1812 -88527.6414 -53051.6863 308.9731 -12725.2153 -511.7165 454517.8696 1.5129 3.8070 SMD 3524800 -18.2559 -10.1125 -29.7925 0 0 -5.3843 PRESSURE: 3524800 -11869.6 230.982 -72.2309 230.982 -11692.5 237.5 -76.4773 231.804 -12881.9 GPRESSURE: 3524800 867.675 39.2944 -42.2869 232.813 1025.65 -95.0687 53.9879 -0.527569 -655.661 PRESSAVG: 3524800 541.773 136.769 41.9085 136.769 490.594 156.85 44.2114 151.419 -1022.29 GPRESSAVG: 3524800 548.203 139.423 48.6498 123.876 488.134 163.717 29.3557 158.391 -1029 ENERGY: 3524800 6430.0937 12225.3860 5087.0192 249.4884 -113816.0189 1345.9592 0.2798 0.0000 35294.7635 -53183.0291 309.2308 -88477.7927 -52997.6706 308.9532 -12147.9924 412.5544 453224.3228 3.3600 2.4453 SMD 3524900 -18.5017 -10.1233 -29.5607 0 0 -21.5574 PRESSURE: 3524900 -11570.8 25.5074 -130.968 25.5074 -12025.7 183.594 -145.618 181.333 -13102.8 GPRESSURE: 3524900 592.529 170.386 -242.458 -7.74937 320.46 72.1023 -120.731 -162.926 -1040.12 PRESSAVG: 3524900 590.966 62.813 -18.3316 62.813 465.085 214.667 -23.7968 210.884 -1052.68 GPRESSAVG: 3524900 575.954 51.9328 -29.1249 72.1656 463.764 204.019 -13.5761 216.75 -1047.36 ENERGY: 3524900 6386.7676 12260.6047 5086.5148 240.2780 -113471.8521 1071.6207 0.6634 0.0000 35275.3598 -53150.0430 309.0608 -88425.4028 -52959.8107 309.3088 -12233.0674 -42.3779 453272.1671 1.1252 -2.5476 SMD 3525000 -18.4389 -9.79238 -29.4702 0 0 -27.9142 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3525000 -11767 206.794 200.299 206.794 -12144.6 130.19 201.767 131.016 -13258.1 GPRESSURE: 3525000 448.709 222.218 191.997 157.699 -244.827 19.9467 266.856 -64.2081 -1188.62 PRESSAVG: 3525000 657.902 113.29 49.1037 113.29 428.429 164.125 42.9939 166.244 -1053.43 GPRESSAVG: 3525000 657.394 117.52 48.1615 111.279 433.734 171.553 46.6096 157.488 -1056.53 TIMING: 3525000 CPU: 82038.8, 0.0234466/step Wall: 82038.8, 0.0234466/step, 16.1195 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3525000 6492.0566 12345.1291 5065.1293 256.1915 -113393.2540 1012.5408 0.1187 0.0000 35127.5885 -53094.4997 307.7661 -88222.0881 -52913.0435 309.4451 -12389.9025 -328.2467 453741.5588 10.9687 11.5340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3525000 WRITING COORDINATES TO DCD FILE AT STEP 3525000 WRITING COORDINATES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART VELOCITIES SMD 3525100 -18.655 -9.13397 -29.0977 0 0 -53.8641 PRESSURE: 3525100 -11868.7 -64.2713 -195.939 -64.2713 -11826.5 -77.0363 -200.181 -86.6357 -13270.1 GPRESSURE: 3525100 563.138 -133.208 -0.163695 139.403 386.843 -125.911 -215.304 9.78656 -1147.39 PRESSAVG: 3525100 655.15 107.093 -13.2113 107.093 411.456 167.396 -21.5113 159.132 -1015.98 GPRESSAVG: 3525100 664.655 101.957 -10.5293 108.521 403.618 164.031 -34.1005 167.374 -1013.47 ENERGY: 3525100 6487.2550 12361.8566 5070.8733 248.2534 -113504.0164 1021.5965 0.6952 0.0000 35186.6676 -53126.8188 308.2837 -88313.4864 -52945.9654 308.8103 -12321.7506 -65.8035 454003.1197 16.8739 18.2690 SMD 3525200 -18.1493 -9.09681 -28.9147 0 0 -66.6518 PRESSURE: 3525200 -10914 -187.453 -10.6674 -187.453 -11472.3 178.02 -21.3786 166.109 -12761.8 GPRESSURE: 3525200 1086.68 -19.1327 136.312 33.9275 784.032 -57.0513 8.88682 41.6582 -375.125 PRESSAVG: 3525200 682.355 91.3318 -22.0564 91.3318 416.028 74.406 -31.0407 65.0854 -1085.13 GPRESSAVG: 3525200 674.842 88.9633 -19.7356 96.2502 422.12 70.9115 -17.0514 61.0639 -1087.23 ENERGY: 3525200 6421.5073 12287.8838 5017.6656 250.1505 -113568.6036 1230.9920 1.2276 0.0000 35135.7351 -53223.4418 307.8375 -88359.1769 -53043.8300 309.0020 -11716.0238 498.5277 453398.8199 4.4164 3.2440 SMD 3525300 -18.2354 -9.47129 -29.112 0 0 -53.0103 PRESSURE: 3525300 -11360.6 73.0878 -265.735 73.0878 -11819.8 28.8825 -271.338 32.796 -13458.4 GPRESSURE: 3525300 989.394 4.1692 -192.079 193.82 332.333 224.254 -110.258 -48.6304 -1163.36 PRESSAVG: 3525300 647.787 126.937 61.8358 126.937 412.342 137.243 53.4624 133.902 -1050.32 GPRESSAVG: 3525300 644.942 134.186 69.1234 113.604 412.801 133.554 41.7987 140.4 -1051.55 ENERGY: 3525300 6488.8203 12190.4548 5011.7450 256.7448 -113273.0269 1034.5154 0.6983 0.0000 35040.2822 -53249.7661 307.0012 -88290.0484 -53071.4241 308.5898 -12212.9093 52.7902 454745.5654 3.2711 2.0650 SMD 3525400 -18.4698 -9.39401 -29.2568 0 0 -43.0248 PRESSURE: 3525400 -11862 48.1914 -406.573 48.1914 -12317 -118.596 -410.205 -107.096 -13877.9 GPRESSURE: 3525400 472.717 155.499 -194.805 15.2861 -20.6137 62.0031 -112.178 -47.3551 -1501.67 PRESSAVG: 3525400 691.702 24.9158 40.4013 24.9158 385.878 85.1764 33.4414 91.2975 -1104.68 GPRESSAVG: 3525400 692.682 15.242 35.1175 21.8961 391.833 84.3306 41.7862 84.4164 -1101.51 ENERGY: 3525400 6454.2725 12322.0834 5046.9377 237.3880 -113617.4951 1117.3832 0.6050 0.0000 35103.0346 -53335.7908 307.5510 -88438.8254 -53147.0545 308.5288 -12685.6473 -349.8565 454685.8005 -9.0351 -5.6640 SMD 3525500 -18.5947 -9.27683 -29.0475 0 0 -57.6326 PRESSURE: 3525500 -11202.8 151.998 234.295 151.998 -11511.6 135.69 221.72 145.547 -13473 GPRESSURE: 3525500 1163.14 37.3504 203.013 54.4658 1096.77 199.647 159.528 198.585 -931.391 PRESSAVG: 3525500 645.362 40.1446 56.3868 40.1446 457.717 67.698 51.0603 82.331 -1113.94 GPRESSAVG: 3525500 656.947 53.9988 51.5146 39.656 452.462 69.1152 47.6059 84.7428 -1115.4 ENERGY: 3525500 6386.4554 12286.2795 5037.3867 265.6113 -113774.5752 1328.8429 1.1090 0.0000 35121.2249 -53347.6655 307.7103 -88468.8904 -53160.2024 308.1155 -12062.4875 442.8376 453429.0663 -3.6200 -1.9956 SMD 3525600 -18.2368 -9.11332 -29.1182 0 0 -52.7894 PRESSURE: 3525600 -11541.5 524.614 -44.4539 524.614 -12034.6 -11.2319 -55.6908 -15.2156 -12905.7 GPRESSURE: 3525600 452.975 305.957 68.8299 337.191 484.783 146.031 35.7937 12.9698 -695.431 PRESSAVG: 3525600 653.724 106.144 0.649415 106.144 375.849 208.535 -8.44916 209.759 -1106.11 GPRESSAVG: 3525600 647.178 95.1111 -0.594216 116.412 379.817 207.468 0.672708 198.936 -1114.53 ENERGY: 3525600 6333.3872 12248.9498 5039.2050 262.0705 -113650.3405 1090.3399 0.7854 0.0000 35360.0292 -53315.5734 309.8026 -88675.6026 -53131.5426 308.8362 -12160.6007 80.7759 453914.4333 -25.5124 -29.1797 SMD 3525700 -18.5634 -9.15554 -29.4452 0 0 -30.1372 PRESSURE: 3525700 -11963.8 236.562 -517.14 236.562 -11452.5 -277.016 -531.806 -277.084 -12984.8 GPRESSURE: 3525700 397.272 221.7 -135.653 -102.924 730.131 -38.5576 -203.553 -24.5438 -820.616 PRESSAVG: 3525700 638.095 116.036 59.4142 116.036 426.803 60.7361 44.6031 58.4497 -1083.03 GPRESSAVG: 3525700 640.578 129.905 60.9914 116.998 422.76 69.9822 36.9592 63.1252 -1080.77 ENERGY: 3525700 6490.1626 12333.0859 5034.3513 244.6487 -113962.6353 1303.6691 0.8042 0.0000 35186.3171 -53369.5964 308.2806 -88555.9135 -53184.2729 309.4147 -12133.6950 102.2621 453424.2917 -6.0441 -5.8122 SMD 3525800 -18.9482 -9.05626 -29.4622 0 0 -29.0257 PRESSURE: 3525800 -11785.6 259.553 -265.67 259.553 -11936.8 104.894 -266.067 105.19 -13472.8 GPRESSURE: 3525800 721.102 135.926 -46.4563 35.4676 401.376 193.709 181.437 143.357 -1344.79 PRESSAVG: 3525800 542.521 78.5004 -17.7229 78.5004 622.518 86.8069 -21.8951 84.8428 -1151.26 GPRESSAVG: 3525800 546.322 71.8145 -14.0777 83.8535 618.057 76.5613 -7.70575 87.8977 -1147.91 ENERGY: 3525800 6440.4898 12183.8164 5027.4752 242.7483 -113741.8299 1238.6717 0.9648 0.0000 35312.3421 -53295.3216 309.3848 -88607.6636 -53104.5115 308.7739 -12398.3793 -74.1030 453761.3044 4.5941 5.4891 SMD 3525900 -19.2123 -9.27708 -29.2677 0 0 -42.612 PRESSURE: 3525900 -11534.6 276.002 -196.383 276.002 -12459.8 56.2577 -184.171 39.5784 -13731.8 GPRESSURE: 3525900 600.003 92.8723 62.472 144.136 86.0959 78.8178 -6.23659 195.554 -1569.4 PRESSAVG: 3525900 659.094 75.0439 102.966 75.0439 470.471 173.615 110.852 169.034 -1150.14 GPRESSAVG: 3525900 655.393 82.6869 95.4985 71.9756 474.405 177.628 96.4064 171.318 -1152.2 ENERGY: 3525900 6433.2945 12217.0780 5058.9896 228.4070 -113464.6137 1043.8955 0.9626 0.0000 35222.8665 -53259.1200 308.6008 -88481.9865 -53074.6574 308.6221 -12575.3971 -294.4344 454474.9862 -6.8570 -7.4677 SMD 3526000 -19.0353 -9.44131 -29.232 0 0 -45.1608 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3526000 -11649 25.272 -354.872 25.272 -11902.6 352.02 -358.096 334.247 -12851.2 GPRESSURE: 3526000 634.097 36.0421 -85.567 158.048 670.894 162.591 -57.3735 41.8277 -873.535 PRESSAVG: 3526000 607.022 105.93 -100.883 105.93 563.068 29.5987 -96.1368 12.4795 -1206.83 GPRESSAVG: 3526000 604.07 114.107 -87.8653 108.385 565.594 32.6083 -96.6193 6.27821 -1200.68 TIMING: 3526000 CPU: 82062.2, 0.0234098/step Wall: 82062.2, 0.0234098/step, 16.0877 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3526000 6404.7039 12135.7875 5036.7212 262.0626 -113625.4544 1255.8849 1.4297 0.0000 35238.6651 -53290.1995 308.7393 -88528.8647 -53103.8442 308.4144 -12134.2703 143.8188 453980.7291 -12.2469 -10.3375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3526000 WRITING COORDINATES TO DCD FILE AT STEP 3526000 WRITING COORDINATES TO RESTART FILE AT STEP 3526000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3526000 FINISHED WRITING RESTART VELOCITIES SMD 3526100 -19.1955 -8.66502 -29.1641 0 0 -49.9472 PRESSURE: 3526100 -11512 71.3506 -56.6769 71.3506 -11661.8 -223.352 -43.9268 -242.427 -13058.8 GPRESSURE: 3526100 1013.08 64.9565 -2.69009 175.573 878.645 -238.947 32.9166 -268.7 -650.125 PRESSAVG: 3526100 734.919 68.0549 -28.8133 68.0549 389.634 96.7177 -24.4809 74.8824 -1132.56 GPRESSAVG: 3526100 744.307 53.6219 -35.0204 66.9584 381.503 87.662 -25.5585 84.791 -1132.06 ENERGY: 3526100 6425.4186 12310.2267 5056.3731 250.5926 -113389.9502 1108.9292 1.0309 0.0000 35022.0892 -53215.2898 306.8418 -88237.3791 -53031.0147 308.3444 -12077.5465 413.8648 454269.0661 -2.6679 -2.0835 SMD 3526200 -18.9993 -8.50035 -29.0256 0 0 -59.6406 PRESSURE: 3526200 -11854.4 -199.891 -99.2387 -199.891 -12146.3 52.6245 -88.5183 44.327 -14222.8 GPRESSURE: 3526200 429.765 192.624 66.5045 85.1734 189.105 95.2319 65.1722 167.664 -1755.09 PRESSAVG: 3526200 676.532 133.253 2.39169 133.253 500.437 95.7049 8.84355 80.7085 -1193.23 GPRESSAVG: 3526200 676.222 133.686 5.49445 135.361 497.961 91.9324 16.0451 78.1814 -1188.88 ENERGY: 3526200 6460.2085 12326.2076 5108.2868 253.3385 -113682.7934 1158.5494 0.7197 0.0000 35136.0201 -53239.4627 307.8400 -88375.4828 -53053.8511 308.7677 -12741.1673 -378.7404 454350.4399 -5.4208 -4.8981 SMD 3526300 -18.7268 -8.40485 -28.916 0 0 -67.326 PRESSURE: 3526300 -11757.7 8.34664 -22.1553 8.34664 -11408.5 113.165 -27.1315 112.287 -12842.9 GPRESSURE: 3526300 515.585 -57.283 98.0177 24.2997 672.998 107.909 150.952 417.698 -776.6 PRESSAVG: 3526300 740.287 52.4381 -12.5423 52.4381 402.605 -42.732 -9.53746 -48.8759 -1118.35 GPRESSAVG: 3526300 731.936 52.5897 -14.4589 45.287 405.828 -30.6425 -22.8691 -48.7722 -1123.35 ENERGY: 3526300 6437.2845 12286.8410 5011.1093 235.0583 -114004.0785 1359.9412 0.7022 0.0000 35321.1284 -53352.0137 309.4618 -88673.1420 -53169.7999 309.5960 -12003.0437 137.3277 453868.3702 8.1807 4.8063 SMD 3526400 -18.7904 -8.68715 -28.9087 0 0 -67.9018 PRESSURE: 3526400 -12125.9 47.3041 -55.1019 47.3041 -12113.7 80.4781 -47.7144 82.1752 -12882.5 GPRESSURE: 3526400 527.874 -4.05576 51.1678 -80.6868 377.574 188.259 207.583 -16.9813 -1116.94 PRESSAVG: 3526400 556.278 59.072 35.8663 59.072 464.812 -35.4531 35.2546 -35.8751 -1025.72 GPRESSAVG: 3526400 566.484 51.6025 33.8051 59.6425 469.858 -30.319 41.0855 -32.9234 -1036.07 ENERGY: 3526400 6354.8393 12315.4811 5016.4973 238.9459 -113487.4661 1077.1200 0.4187 0.0000 35160.8916 -53323.2722 308.0579 -88484.1638 -53140.7996 308.9261 -12374.0356 -70.4961 454854.7437 -1.5418 0.0922 SMD 3526500 -18.7649 -8.91065 -29.1644 0 0 -50.2067 PRESSURE: 3526500 -11570.7 -185.09 -113.014 -185.09 -11199.6 -66.1752 -97.6536 -68.5595 -13112.7 GPRESSURE: 3526500 1021.82 2.42808 132.824 -7.21264 1112.53 39.9668 95.0626 -173.264 -893.13 PRESSAVG: 3526500 571.024 39.47 73.281 39.47 425.059 90.3111 84.0129 90.8456 -1031.45 GPRESSAVG: 3526500 569.098 49.1514 67.3163 42.2095 420.879 87.6348 72.4719 87.3575 -1023.2 ENERGY: 3526500 6384.6966 12301.6173 5003.8053 244.9522 -113846.8551 1378.0164 0.7873 0.0000 35154.1886 -53378.7914 307.9991 -88532.9800 -53191.9507 308.0067 -11961.0074 413.7392 453535.8066 -11.7891 -11.0752 SMD 3526600 -18.8266 -9.01384 -29.3431 0 0 -37.8618 PRESSURE: 3526600 -12207.7 -31.2013 89.5099 -31.2013 -12329.5 -114.762 110.18 -125.1 -13595.6 GPRESSURE: 3526600 324.453 -18.5097 118.824 77.8712 301.986 -106.613 108.741 -153.911 -1381.36 PRESSAVG: 3526600 639.003 96.1664 -37.1339 96.1664 416.836 7.32442 -18.0877 -0.533339 -964.531 GPRESSAVG: 3526600 630.713 95.4691 -27.9642 91.8464 419.827 3.10386 -20.0856 -4.60733 -967.303 ENERGY: 3526600 6460.0668 12351.3945 5052.9586 230.2054 -113548.0682 1176.5421 1.1920 0.0000 34980.5424 -53295.1663 306.4778 -88275.7086 -53106.9267 308.4903 -12710.9481 -251.6406 454826.8076 30.4362 27.7457 SMD 3526700 -18.6327 -8.99422 -29.5444 0 0 -23.9455 PRESSURE: 3526700 -11818.1 120 -113.531 120 -12005.5 -71.4701 -104.906 -94.0036 -13174.4 GPRESSURE: 3526700 618.001 15.7828 -26.6258 83.1142 258.148 -74.2066 -40.0773 -79.5513 -1115.28 PRESSAVG: 3526700 749.797 39.0912 17.7621 39.0912 460.399 19.7226 35.0782 1.63634 -1179.78 GPRESSAVG: 3526700 748.207 35.8459 11.2148 45.6602 454.719 21.4822 49.004 8.8001 -1178.47 ENERGY: 3526700 6341.3168 12368.5430 5001.8224 227.6355 -113518.8421 1230.4861 1.1931 0.0000 35142.6979 -53205.1472 307.8985 -88347.8451 -53019.5938 308.4915 -12332.6713 -79.7099 456001.4069 10.1400 8.1506 SMD 3526800 -18.6684 -8.92199 -29.1592 0 0 -50.7782 PRESSURE: 3526800 -11536.4 -26.8114 186.592 -26.8114 -11165.5 209.043 182.466 200.503 -12689.2 GPRESSURE: 3526800 818.486 -97.3505 173.42 28.6982 678.473 85.9298 260.164 135.987 -684.857 PRESSAVG: 3526800 649.837 -10.7807 43.4312 -10.7807 457.227 65.9124 46.2253 52.9624 -1081.8 GPRESSAVG: 3526800 651.338 -4.68596 52.2877 -14.7054 458.227 65.8207 44.1417 58.8057 -1089.85 ENERGY: 3526800 6330.5350 12160.9117 5111.7666 236.9431 -113687.2421 1437.3402 0.3042 0.0000 35194.6252 -53214.8160 308.3534 -88409.4412 -53024.9985 308.0377 -11797.0416 270.7008 455747.3729 8.4210 6.5721 SMD 3526900 -19.1019 -9.24513 -29.0314 0 0 -59.7246 PRESSURE: 3526900 -11759.2 -5.35697 88.1358 -5.35697 -12131.3 319.084 71.7015 310.527 -13665.9 GPRESSURE: 3526900 232.548 65.7916 136.602 82.1521 50.0919 172.91 180.493 3.79853 -1358.71 PRESSAVG: 3526900 690.437 17.9733 25.6652 17.9733 519.229 89.0422 18.555 79.9201 -1162.52 GPRESSAVG: 3526900 690.517 17.7475 19.0107 19.7832 516.347 91.0123 15.0195 70.317 -1156.92 ENERGY: 3526900 6410.8477 12227.1537 5098.3656 265.7332 -113855.0773 1416.1537 0.6668 0.0000 35193.9157 -53242.2409 308.3472 -88436.1566 -53053.7969 307.9902 -12518.7772 -358.6907 455548.2389 15.7139 16.6495 SMD 3527000 -19.0354 -9.50544 -28.9946 0 0 -62.349 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3527000 -10823.1 37.8947 81.5877 37.8947 -11444.9 39.155 70.4048 29.0702 -13093.8 GPRESSURE: 3527000 1108.44 71.5544 71.9002 8.62045 780.551 -1.66187 73.2606 64.6453 -1051.23 PRESSAVG: 3527000 688.847 -88.6296 76.5524 -88.6296 419.332 154.924 61.8102 143.429 -1230.31 GPRESSAVG: 3527000 692.408 -90.3027 69.3888 -79.9629 428.366 142.101 60.4758 147.599 -1233.13 TIMING: 3527000 CPU: 82085.5, 0.0233587/step Wall: 82085.5, 0.0233587/step, 16.0462 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3527000 6361.7208 12209.3342 5034.6446 247.4791 -113533.7392 1236.1373 0.5249 0.0000 35171.7701 -53272.1283 308.1532 -88443.8984 -53090.9292 308.5586 -11787.2698 279.2541 454857.1032 -40.7110 -37.4534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3527000 WRITING COORDINATES TO DCD FILE AT STEP 3527000 WRITING COORDINATES TO RESTART FILE AT STEP 3527000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3527000 FINISHED WRITING RESTART VELOCITIES SMD 3527100 -18.9428 -9.76946 -29.2959 0 0 -41.484 PRESSURE: 3527100 -11682.5 -248.669 -102.775 -248.669 -11509.6 340.557 -101.562 321.14 -13062.8 GPRESSURE: 3527100 650.629 -43.2243 -123.553 -155.238 753.251 253.727 67.215 52.7126 -907.007 PRESSAVG: 3527100 725.658 -40.3308 71.0844 -40.3308 439.843 115.239 68.1274 101.947 -1123.39 GPRESSAVG: 3527100 724.852 -33.3921 79.9774 -47.7264 443.716 121.557 77.9969 88.2114 -1118.23 ENERGY: 3527100 6379.0085 12189.1893 5037.3401 241.0966 -113850.1759 1265.5384 1.0719 0.0000 35469.4579 -53267.4733 310.7613 -88736.9311 -53081.9683 309.3090 -12084.9810 165.6245 454615.2516 14.0367 16.7799 SMD 3527200 -18.5875 -9.64836 -29.2835 0 0 -42.4146 PRESSURE: 3527200 -11183.4 -19.275 -216.229 -19.275 -11991.9 120.136 -203.443 92.5163 -13339 GPRESSURE: 3527200 846.221 40.5158 -94.393 25.0438 269.512 188.631 -1.22072 66.7738 -1122.36 PRESSAVG: 3527200 582.263 14.9506 -93.6995 14.9506 554.901 2.73245 -83.8472 -22.8843 -1204.92 GPRESSAVG: 3527200 582.91 10.9382 -92.7477 11.1599 546.821 2.58485 -85.0102 -12.7719 -1203.64 ENERGY: 3527200 6313.4126 12249.3760 5031.3083 252.7638 -113562.6803 1285.4587 2.0816 0.0000 35147.2631 -53281.0161 307.9385 -88428.2792 -53091.1763 308.8491 -12171.4235 -2.2091 455093.0488 -22.5862 -24.6353 SMD 3527300 -18.3558 -9.5517 -29.3484 0 0 -37.9743 PRESSURE: 3527300 -11588.7 42.1909 252.657 42.1909 -11230 29.3016 255.481 10.4076 -13175.7 GPRESSURE: 3527300 775.732 5.68983 167.9 88.4426 956.954 107.136 156.267 -25.7709 -924.102 PRESSAVG: 3527300 687.787 44.6239 -1.17884 44.6239 425.494 -6.22804 4.61574 -33.2861 -1026.89 GPRESSAVG: 3527300 692.12 40.2432 -2.53882 42.6303 426.487 -1.71745 -0.0353451 -28.9002 -1020.54 ENERGY: 3527300 6376.5066 12230.8077 5037.0641 246.1269 -113466.6161 1190.4046 2.0433 0.0000 35040.3904 -53343.2725 307.0021 -88383.6629 -53158.2031 308.4142 -11998.1600 269.5279 454457.9561 28.7973 32.6907 SMD 3527400 -18.3357 -9.84675 -29.0669 0 0 -57.6072 PRESSURE: 3527400 -12276 201.995 112.614 201.995 -12405.3 281.331 123.371 265.879 -13683.4 GPRESSURE: 3527400 358.36 28.4694 214.822 -118.207 -150.752 325.491 124.011 168.976 -1560.65 PRESSAVG: 3527400 536.039 -63.1022 35.907 -63.1022 371.92 -24.9603 44.2901 -40.1303 -978.431 GPRESSAVG: 3527400 533.457 -62.0424 45.2294 -68.1728 373.02 -28.7935 45.0919 -43.143 -987.398 ENERGY: 3527400 6424.5375 12230.0656 5064.1276 250.5021 -113524.8671 1162.7673 1.8331 0.0000 35069.0454 -53321.9886 307.2532 -88391.0340 -53137.3739 307.7027 -12788.2587 -451.0139 455393.1717 -23.4906 -26.9740 SMD 3527500 -18.0917 -9.72762 -28.7507 0 0 -79.6404 PRESSURE: 3527500 -11370.8 -258.838 121.321 -258.838 -11710.2 -211.402 143.736 -221.408 -13524.4 GPRESSURE: 3527500 1164.8 -228.122 32.0339 -228.879 687.398 -198.688 247.147 -216.69 -1139.17 PRESSAVG: 3527500 679.647 -108.245 28.9578 -108.245 425.374 13.1215 41.5281 2.05681 -1102.83 GPRESSAVG: 3527500 674.928 -114.441 13.1837 -98.0855 420.809 4.58696 36.9281 1.33066 -1109.05 ENERGY: 3527500 6419.8682 12221.5650 5022.5357 242.8211 -113809.6824 1400.1815 1.3770 0.0000 35183.4633 -53317.8706 308.2556 -88501.3339 -53137.5913 309.1493 -12201.7840 237.6752 454213.1660 0.7303 -4.4375 SMD 3527600 -18.0675 -9.98206 -28.7328 0 0 -80.9584 PRESSURE: 3527600 -11933.4 -13.6204 -166.124 -13.6204 -11854.4 -115.72 -150.687 -115.046 -13308.3 GPRESSURE: 3527600 444.49 -10.822 49.9337 -2.99233 265.561 -116.176 8.5404 -35.2156 -1272.15 PRESSAVG: 3527600 664.205 -71.0276 -2.65027 -71.0276 438.68 -57.988 16.2681 -64.8348 -1135.24 GPRESSAVG: 3527600 670.412 -64.0274 2.73579 -71.9371 440.854 -51.4603 22.5283 -60.1685 -1132.48 ENERGY: 3527600 6325.1604 12349.8333 5025.8374 275.2469 -113449.7800 1111.8961 0.8856 0.0000 34980.5498 -53380.3705 306.4778 -88360.9203 -53196.5945 307.6414 -12365.3673 -187.3662 455347.4419 -10.7856 -7.0702 SMD 3527700 -18.1967 -9.20216 -28.3977 0 0 -104.309 PRESSURE: 3527700 -11553.8 -319.357 235.741 -319.357 -11671.8 -159.053 256.552 -157.637 -13039.6 GPRESSURE: 3527700 851.844 -56.4295 266.762 -158.607 508.406 -231.517 405.234 -30.1933 -920.432 PRESSAVG: 3527700 564.062 -26.6618 22.4715 -26.6618 425.777 -114.423 38.1707 -113.466 -1115.1 GPRESSAVG: 3527700 568.02 -30.3289 19.5945 -24.0548 426.52 -108.992 33.3846 -122.106 -1115.99 ENERGY: 3527700 6385.0693 12213.3456 5024.2393 252.9834 -113609.5738 1428.1736 1.0910 0.0000 34924.5615 -53380.1100 305.9873 -88304.6715 -53201.0393 307.5495 -12088.3997 146.6060 455298.7218 -41.7538 -40.4840 SMD 3527800 -19.2546 -9.30957 -28.5021 0 0 -97.1264 PRESSURE: 3527800 -11518.3 -70.42 -11.5322 -70.42 -12268.6 -518.909 0.718427 -518.461 -13145 GPRESSURE: 3527800 915.628 -22.0091 -228.877 -159.337 391.642 -206.885 -28.2898 -255.296 -1280.07 PRESSAVG: 3527800 678.017 -86.0078 19.1382 -86.0078 430.591 -89.5392 36.5957 -91.3931 -1122.2 GPRESSAVG: 3527800 672.775 -87.6214 9.58893 -87.7821 434.383 -84.8086 37.0527 -87.854 -1121.46 ENERGY: 3527800 6412.3228 12208.0831 5024.8704 259.7644 -113653.1229 1249.7453 0.6865 0.0000 35125.6231 -53372.0273 307.7489 -88497.6504 -53185.0636 307.4923 -12310.6478 9.0678 455570.4232 -4.5325 -4.7670 SMD 3527900 -19.08 -9.50283 -28.6167 0 0 -89.2348 PRESSURE: 3527900 -12127.5 -284.696 467.921 -284.696 -12411.6 -727.739 490.589 -729.677 -13249.5 GPRESSURE: 3527900 240.044 -48.6471 143.154 -245.699 133.181 -463.472 246.279 -308.409 -1142.54 PRESSAVG: 3527900 715.916 -176.123 110.806 -176.123 351.704 -206.82 128.303 -202.115 -1102.47 GPRESSAVG: 3527900 715.975 -171.051 107.698 -184.206 352.796 -214.848 128.425 -196.474 -1109.82 ENERGY: 3527900 6392.8083 12175.6164 5010.7132 276.5482 -113311.3016 1063.1823 1.1757 0.0000 35071.2292 -53320.0284 307.2723 -88391.2576 -53131.3498 308.6642 -12596.2188 -256.4368 455676.0030 -11.6167 -13.6843 SMD 3528000 -18.436 -9.4812 -28.9496 0 0 -66.1741 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3528000 -11393.5 -292.464 165.718 -292.464 -12105.6 54.2385 190.534 46.6396 -12936.7 GPRESSURE: 3528000 924.299 -45.6382 257.812 -185.431 575.237 121.821 124.771 139.803 -799.519 PRESSAVG: 3528000 630.621 -113.458 7.70623 -113.458 406.453 -65.457 29.7609 -70.3986 -1054.02 GPRESSAVG: 3528000 628.443 -121.265 21.238 -100.164 398.547 -63.587 32.2266 -83.1721 -1048.56 TIMING: 3528000 CPU: 82109, 0.0234323/step Wall: 82109, 0.0234323/step, 16.0902 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3528000 6279.8510 12198.3734 5014.7783 249.9839 -113344.8290 1183.8040 2.2761 0.0000 35073.4588 -53342.3034 307.2918 -88415.7622 -53151.6037 307.7219 -12145.2647 233.3391 454608.3785 -5.6487 -7.1904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3528000 WRITING COORDINATES TO DCD FILE AT STEP 3528000 WRITING COORDINATES TO RESTART FILE AT STEP 3528000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3528000 FINISHED WRITING RESTART VELOCITIES SMD 3528100 -18.1986 -9.87758 -29.047 0 0 -59.473 PRESSURE: 3528100 -11450.6 -211.634 384.399 -211.634 -12125.2 -363.881 407.617 -378.246 -13402.1 GPRESSURE: 3528100 772.109 -138.202 245.852 20.7086 536.304 -262.032 311.066 -395.513 -1059.68 PRESSAVG: 3528100 657.386 -22.6236 -2.5836 -22.6236 388.496 -98.7115 26.2143 -110.726 -1105.98 GPRESSAVG: 3528100 654.855 -18.2195 4.23202 -25.2637 392.17 -99.7396 23.6764 -106.796 -1101.42 ENERGY: 3528100 6398.8482 12186.1749 5055.4742 247.8228 -113804.5620 1361.1431 2.6192 0.0000 35261.8567 -53290.6231 308.9425 -88552.4798 -53104.6515 308.4942 -12325.9729 82.9114 454346.6809 -20.0318 -18.1328 SMD 3528200 -17.8577 -9.62923 -28.6103 0 0 -89.8827 PRESSURE: 3528200 -11654.8 -31.2359 142.962 -31.2359 -11561.5 -464.271 166.967 -478.037 -13444.6 GPRESSURE: 3528200 445.143 -35.007 166.003 -2.25029 669.669 -358.781 96.2816 -178.932 -1284.27 PRESSAVG: 3528200 552.528 -19.8112 -23.1528 -19.8112 466.185 -133.361 -0.348936 -148.074 -1064.89 GPRESSAVG: 3528200 554.106 -30.2976 -32.4146 -16.5485 457.563 -128.114 7.6343 -149.544 -1060.61 ENERGY: 3528200 6325.8670 12183.1427 4975.6513 272.8945 -113651.1636 1237.2041 2.1680 0.0000 35239.4421 -53414.7939 308.7461 -88654.2360 -53225.7980 308.2560 -12220.3010 -56.4873 455725.3505 -15.3908 -16.3147 LDB: ============= START OF LOAD BALANCING ============== 82158.1 LDB: ============== END OF LOAD BALANCING =============== 82158.1 SMD 3528300 -18.3206 -9.36435 -28.8754 0 0 -71.5374 PRESSURE: 3528300 -11995 -219.057 -165.947 -219.057 -11629.1 -395.776 -156.594 -401.161 -13099.2 GPRESSURE: 3528300 146.722 3.97086 -131.822 -145.067 388.417 -295.161 -111.798 -280.239 -1227.48 PRESSAVG: 3528300 497.325 75.311 17.4885 75.311 486.736 -240.842 36.27 -249.693 -1014.5 GPRESSAVG: 3528300 500.266 89.8549 21.6151 59.1342 490.897 -244.667 22.6685 -237.248 -1024.05 ENERGY: 3528300 6390.6519 12131.8580 4973.7860 247.5992 -113300.1338 1049.3625 0.9850 0.0000 35195.9930 -53309.8981 308.3654 -88505.8911 -53120.0370 307.9459 -12241.1081 -230.7800 455401.4912 -10.1451 -10.9635 LDB: ============= START OF LOAD BALANCING ============== 82160.4 LDB: TIME 82160.4 LOAD: AVG 1.5441 MAX 1.58825 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26134 LDB: TIME 82160.4 LOAD: AVG 1.5441 MAX 1.58825 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26134 LDB: ============== END OF LOAD BALANCING =============== 82160.4 SMD 3528400 -18.0332 -9.69448 -29.1896 0 0 -49.7767 PRESSURE: 3528400 -11728.5 198.958 3.97752 198.958 -11556.5 -160.999 11.7165 -164.376 -13480.9 GPRESSURE: 3528400 504.781 148.058 68.5054 45.6002 647.011 25.8234 -137.079 -164.063 -1382.61 PRESSAVG: 3528400 520.626 -25.0322 36.2327 -25.0322 509.565 4.26175 44.9744 -0.203897 -1032.5 GPRESSAVG: 3528400 525.603 -29.5044 32.4763 -19.1718 515.635 9.86738 50.6799 -10.0832 -1026.59 ENERGY: 3528400 6471.7998 12158.8775 5013.5817 255.1961 -113664.6632 1361.6853 0.4417 0.0000 35160.9880 -53242.0930 308.0587 -88403.0809 -53063.4005 309.2090 -12255.3062 -76.9392 456141.5121 -0.7697 4.8816 SMD 3528500 -18.1184 -10.0094 -29.2127 0 0 -48.2421 PRESSURE: 3528500 -12146.5 103.852 180.105 103.852 -11428.7 -226.113 182.024 -224.181 -12715 GPRESSURE: 3528500 469.759 27.9096 150.714 195.046 836.769 -70.6674 258.625 -281.603 -740.949 PRESSAVG: 3528500 517.479 146.778 -12.4218 146.778 427.038 -7.56024 -7.93562 -9.64351 -942.092 GPRESSAVG: 3528500 512.173 141.59 -13.357 143.222 426.299 -8.40726 -9.6415 -8.83494 -941.097 ENERGY: 3528500 6348.6218 12298.7331 5040.8070 267.3512 -113394.4014 1237.8302 0.4300 0.0000 34910.9726 -53289.6556 305.8682 -88200.6282 -53098.3172 307.9581 -12096.7469 188.5264 455381.6704 0.8085 -0.8748 SMD 3528600 -17.8922 -9.78851 -28.9359 0 0 -67.5402 PRESSURE: 3528600 -12266.5 163.399 -116.78 163.399 -12213.3 341.37 -105.194 328.419 -13737.9 GPRESSURE: 3528600 304.229 2.46079 -144.527 83.5832 250.182 283.117 44.6533 233.395 -1525.57 PRESSAVG: 3528600 524.953 76.6848 36.4834 76.6848 540.8 30.5515 45.4092 22.9263 -1079.96 GPRESSAVG: 3528600 527.445 81.5702 32.5924 81.6548 535.167 20.138 48.392 24.6048 -1081.21 ENERGY: 3528600 6405.3312 12195.8823 5032.3414 264.9493 -113325.5615 983.7395 1.2782 0.0000 35212.9012 -53229.1383 308.5135 -88442.0394 -53045.1163 308.7872 -12739.2328 -323.7184 454833.2270 -4.7367 -6.1987 SMD 3528700 -17.8563 -9.82553 -29.0146 0 0 -62.1404 PRESSURE: 3528700 -11686.7 300.992 -139.491 300.992 -11313.7 82.5866 -131.078 77.6807 -13592.5 GPRESSURE: 3528700 739.387 167.518 -248.946 188.665 963.723 43.8437 17.727 45.9047 -1198.37 PRESSAVG: 3528700 624.121 81.8568 129.871 81.8568 620.112 33.8457 144.148 29.3709 -1264.36 GPRESSAVG: 3528700 625.141 79.6084 140.13 83.6347 621.553 46.6811 142.074 19.9304 -1268.31 ENERGY: 3528700 6414.2594 12157.3701 5015.3130 250.6301 -113467.3592 1264.5337 0.9648 0.0000 35104.2237 -53260.0644 307.5614 -88364.2881 -53076.5633 308.6538 -12197.6554 168.2461 454796.9129 -6.7105 -7.2055 SMD 3528800 -17.6345 -9.76921 -29.1639 0 0 -51.8417 PRESSURE: 3528800 -11856.5 -9.7498 -53.5561 -9.7498 -11461.8 190.785 -51.4074 194.949 -12901.5 GPRESSURE: 3528800 467.881 88.7721 -24.5293 16.2468 718.107 63.707 -126.486 49.3251 -861.557 PRESSAVG: 3528800 491.088 81.4533 6.38588 81.4533 664.318 43.3566 15.144 42.6107 -1110.23 GPRESSAVG: 3528800 484.498 82.2468 -10.1627 80.9479 659.873 37.9563 26.7363 52.1927 -1106.69 ENERGY: 3528800 6460.2817 12095.9773 5091.8309 245.7810 -113512.8634 1149.0846 0.3693 0.0000 35187.9866 -53281.5520 308.2953 -88469.5386 -53094.9969 307.8433 -12073.2862 108.1439 454565.6374 15.0575 12.5615 SMD 3528900 -18.014 -9.60515 -29.1272 0 0 -54.4609 PRESSURE: 3528900 -12392.1 -141.226 -74.9264 -141.226 -11757.1 59.8544 -75.0993 54.8772 -13438.4 GPRESSURE: 3528900 -16.9466 -53.8177 92.4679 71.1507 199.733 -143.592 -151.916 -11.5315 -1441.54 PRESSAVG: 3528900 592.221 -85.0525 -37.5549 -85.0525 569.421 24.1583 -34.4206 22.389 -1172.85 GPRESSAVG: 3528900 596.014 -89.0646 -22.2501 -76.3848 572.843 15.605 -44.8654 12.7505 -1173.37 ENERGY: 3528900 6407.2323 12288.5208 5079.4945 249.4595 -113649.7019 1328.6680 1.3674 0.0000 35007.7096 -53287.2500 306.7158 -88294.9596 -53101.9943 308.1699 -12529.1873 -419.5830 453802.3953 -3.7344 -1.5036 SMD 3529000 -18.4178 -9.23674 -28.8553 0 0 -73.4159 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3529000 -11665.6 -197.492 180.461 -197.492 -11425.4 141.768 186.866 142.035 -12971.4 GPRESSURE: 3529000 831.538 -57.3982 -81.7365 -116.536 676.624 -60.4271 -39.1721 172.26 -956.174 PRESSAVG: 3529000 684.227 -40.0686 -47.8372 -40.0686 533.469 62.5073 -41.8093 62.7568 -1222.65 GPRESSAVG: 3529000 692.956 -30.6513 -45.7377 -47.8103 534.956 74.7491 -43.5318 68.026 -1226.52 TIMING: 3529000 CPU: 82132.3, 0.023362/step Wall: 82132.3, 0.023362/step, 16.0354 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3529000 6348.0303 12192.0518 5025.3195 257.3749 -113748.2564 1246.3300 1.1860 0.0000 35378.7893 -53299.1746 309.9669 -88677.9639 -53113.8692 308.4668 -12020.7916 183.9961 453664.3099 -1.6510 0.4644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3529000 WRITING COORDINATES TO DCD FILE AT STEP 3529000 WRITING COORDINATES TO RESTART FILE AT STEP 3529000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3529000 FINISHED WRITING RESTART VELOCITIES SMD 3529100 -18.4141 -9.01916 -28.9565 0 0 -66.4594 PRESSURE: 3529100 -11644 -113.036 -68.8986 -113.036 -12202.9 180.579 -58.0473 181.73 -13019.5 GPRESSURE: 3529100 600.618 66.2834 -214.598 248.925 -45.219 106.445 -186.138 85.3371 -1225.82 PRESSAVG: 3529100 667.119 -16.2078 -46.6119 -16.2078 542.743 31.8946 -40.8472 30.2498 -1159.51 GPRESSAVG: 3529100 664.914 -1.93752 -48.0723 -21.0416 540.193 28.9106 -38.2267 34.3519 -1154.14 ENERGY: 3529100 6338.5644 12124.3358 5040.6188 239.1933 -113271.4259 1008.0338 0.3784 0.0000 35222.9244 -53297.3771 308.6014 -88520.3015 -53110.6757 307.9521 -12288.7827 -223.4736 453956.6349 16.7855 16.9891 SMD 3529200 -17.9291 -9.43407 -28.9367 0 0 -67.9016 PRESSURE: 3529200 -11851.1 -80.0201 149.847 -80.0201 -11909.4 395.609 150.389 400.445 -13192.6 GPRESSURE: 3529200 486.456 220.34 302.732 202.003 382.803 301.249 142.113 312.563 -908.087 PRESSAVG: 3529200 614.186 36.9071 30.0388 36.9071 502.492 80.66 35.4157 82.1239 -1170.85 GPRESSAVG: 3529200 616.202 23.4364 30.9041 39.2251 504.359 76.7644 33.7514 79.8688 -1174.35 ENERGY: 3529200 6328.7511 12275.6985 5100.1850 241.3183 -113602.3151 1150.0848 0.5601 0.0000 35226.9140 -53278.8032 308.6363 -88505.7173 -53091.5396 308.6348 -12317.7202 -12.9426 453699.5154 -18.0569 -17.9308 SMD 3529300 -17.7693 -9.6505 -29.2843 0 0 -43.8174 PRESSURE: 3529300 -11750.7 -2.16482 61.2145 -2.16482 -11577.5 298.231 68.5028 291.368 -12953.4 GPRESSURE: 3529300 703.011 34.669 77.1236 130.974 815.643 138.423 25.6168 105.494 -556.641 PRESSAVG: 3529300 568.968 -15.2819 82.0034 -15.2819 515.196 27.4301 88.9509 24.6542 -1108.14 GPRESSAVG: 3529300 560.555 -25.4469 75.3764 -15.4928 510.471 32.3545 95.9763 25.3418 -1094.96 ENERGY: 3529300 6440.9208 12136.9419 5115.2086 248.7410 -113369.7098 1063.4145 1.1412 0.0000 35068.5404 -53294.8014 307.2487 -88363.3419 -53114.4787 308.5538 -12093.8907 320.6708 453742.6980 -7.9929 -7.9768 SMD 3529400 -17.7352 -9.91012 -28.9732 0 0 -65.5016 PRESSURE: 3529400 -11110.4 75.2051 -132.531 75.2051 -11991 463.992 -134.315 459.247 -13975.7 GPRESSURE: 3529400 821.244 -63.317 -54.2809 -185.766 342.179 192.327 21.9015 188.044 -1519.01 PRESSAVG: 3529400 641.726 49.1168 17.627 49.1168 455.029 170.115 18.0964 163.689 -1094.28 GPRESSAVG: 3529400 636.403 53.3935 15.6542 45.0909 455.824 164.659 15.3091 158.988 -1097.81 ENERGY: 3529400 6374.4473 12254.1046 5086.3225 263.6982 -113575.6898 1119.8375 0.9056 0.0000 35174.0249 -53302.3493 308.1729 -88476.3741 -53112.5273 308.7310 -12359.0546 -118.5275 453298.0552 0.8236 -1.8602 SMD 3529500 -17.8683 -9.91608 -29.0282 0 0 -61.7545 PRESSURE: 3529500 -11514.8 361.756 170.549 361.756 -11434.9 314.41 177.904 306.827 -13297.3 GPRESSURE: 3529500 828.809 133.917 185.285 -17.8105 539.06 246.002 292.275 57.8251 -977.304 PRESSAVG: 3529500 634.238 90.9128 77.4179 90.9128 454.771 -10.8356 79.4283 -20.9047 -1065.73 GPRESSAVG: 3529500 639.272 86.0174 90.5538 96.2306 451.726 -5.11443 68.6489 -25.7327 -1069.56 ENERGY: 3529500 6351.0405 12276.3611 5090.0916 256.8888 -113138.2303 939.5318 1.4342 0.0000 34921.2225 -53301.6598 305.9580 -88222.8823 -53118.5940 307.8703 -12082.3410 130.1880 454749.7267 7.7584 7.1466 SMD 3529600 -17.9088 -9.47836 -29.0794 0 0 -58.2666 PRESSURE: 3529600 -11683.8 185.39 151.296 185.39 -11897.8 -123.848 156.729 -120.47 -13585.4 GPRESSURE: 3529600 743.943 -24.0594 106.466 -32.597 430.886 -138.037 215.696 -50.3235 -1099.96 PRESSAVG: 3529600 688.228 108.878 66.9329 108.878 370.157 -18.562 73.8075 -20.4871 -949.472 GPRESSAVG: 3529600 679.686 117.307 64.085 108.38 381.436 -21.1582 83.3041 -13.6403 -947.889 ENERGY: 3529600 6319.2943 12209.9640 5032.2650 285.1121 -113779.7999 1383.9527 0.9132 0.0000 35187.9934 -53360.3052 308.2953 -88548.2986 -53175.7594 307.8962 -12389.0133 24.9560 453643.9528 36.3042 37.7442 SMD 3529700 -17.9869 -9.35502 -28.9346 0 0 -68.3972 PRESSURE: 3529700 -11350.8 84.4535 -38.6425 84.4535 -12077.8 20.9471 -24.2775 29.1336 -13386.2 GPRESSURE: 3529700 581.588 120.031 52.306 168.744 276.559 -188.531 27.8897 111.891 -1128.71 PRESSAVG: 3529700 605.893 78.7918 55.3778 78.7918 321.786 -135.839 65.4516 -131.419 -993.63 GPRESSAVG: 3529700 605.85 76.8262 53.3974 86.7632 323.598 -127.725 67.7034 -123.914 -999.828 ENERGY: 3529700 6305.8985 12193.8121 5042.7442 248.7168 -113877.0662 1498.1939 2.4161 0.0000 35335.7201 -53249.5646 309.5896 -88585.2847 -53068.9599 309.4402 -12271.6074 -90.1870 453358.6956 -21.9834 -23.4600 SMD 3529800 -18.1996 -9.52422 -29.3584 0 0 -39.0201 PRESSURE: 3529800 -10921.9 -149.586 0.813227 -149.586 -11781.6 17.7181 29.8948 31.7095 -12613.3 GPRESSURE: 3529800 1090.34 36.0469 68.4207 182.703 617.619 3.82173 150.361 95.9148 -493.057 PRESSAVG: 3529800 834.276 36.4659 107.339 36.4659 382.884 -1.78566 125.788 6.25655 -1046.6 GPRESSAVG: 3529800 836.045 29.0699 95.4236 39.7423 379.958 -24.0928 123.818 8.59121 -1049.67 ENERGY: 3529800 6316.6364 12203.7148 5005.7585 256.1851 -113609.6108 1350.8395 2.7219 0.0000 35280.1124 -53193.6422 309.1024 -88473.7546 -53008.7770 309.2509 -11772.2327 404.9666 454281.8329 56.8520 55.4452 SMD 3529900 -18.3708 -9.17643 -29.0434 0 0 -60.9748 PRESSURE: 3529900 -11772.5 101.406 -273.31 101.406 -11867.9 -52.9404 -239.205 -35.0963 -13242.2 GPRESSURE: 3529900 494.59 216.146 -38.8733 149.24 348.29 -51.6331 -90.7074 0.952886 -966.571 PRESSAVG: 3529900 697.699 51.9033 125.76 51.9033 314.962 83.6799 156.493 99.389 -1085.49 GPRESSAVG: 3529900 706.613 64.5308 134.018 41.998 317.201 92.803 160.98 99.1782 -1079.67 ENERGY: 3529900 6388.6529 12104.2670 4975.3088 232.3630 -113547.1111 1386.3968 3.8684 0.0000 35303.3491 -53152.9050 309.3060 -88456.2541 -52970.1198 309.3294 -12294.2052 -41.2302 455798.1601 -24.2773 -18.6193 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3530000 -18.2901 -9.267 -29.0715 0 0 -59.0946 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3530000 -11548.2 199.041 127.79 199.041 -11634.4 280.907 136.579 293.848 -13162.6 GPRESSURE: 3530000 541.564 184.201 76.2775 248.257 534.084 112.054 -54.3961 256.521 -1028.52 PRESSAVG: 3530000 694.153 41.8244 120.877 41.8244 354.831 47.587 139.367 63.0175 -1105.72 GPRESSAVG: 3530000 694.653 31.5126 113.774 49.3168 342.753 53.2156 121.491 52.4817 -1102.32 TIMING: 3530000 CPU: 82155.7, 0.0234089/step Wall: 82155.7, 0.0234089/step, 16.0611 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530000 6438.4334 12224.1371 5011.5179 237.9951 -113539.3143 1347.5910 1.8129 0.0000 35137.8883 -53139.9386 307.8563 -88277.8269 -52957.8243 308.7656 -12115.0729 15.7085 454519.5858 -18.9119 -21.6376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3530000 WRITING COORDINATES TO DCD FILE AT STEP 3530000 WRITING COORDINATES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART VELOCITIES SMD 3530100 -18.1663 -9.13485 -28.8847 0 0 -72.1382 PRESSURE: 3530100 -11585.3 74.4541 205.146 74.4541 -11919.3 78.5531 210.766 80.084 -12700.6 GPRESSURE: 3530100 790.327 169.901 127.431 385.494 383.851 78.9226 228.5 176.559 -708.359 PRESSAVG: 3530100 659.769 108.5 51.9043 108.5 356.279 -21.6663 59.5037 -12.8082 -981.504 GPRESSAVG: 3530100 659.148 106.699 55.4101 103.417 373.464 -26.2213 68.8008 -6.58553 -991.575 ENERGY: 3530100 6278.9011 12253.3725 4942.8773 256.3935 -113436.2741 1236.7383 1.6722 0.0000 35313.8548 -53152.4644 309.3980 -88466.3192 -52960.8815 308.5922 -12068.3762 155.2731 453992.4243 11.5148 13.6790 SMD 3530200 -18.4106 -9.09948 -28.8693 0 0 -73.2792 PRESSURE: 3530200 -11490.5 311.131 540.516 311.131 -11494.4 -11.3712 543.869 1.83746 -13359.3 GPRESSURE: 3530200 1000.8 404.084 256.959 238.465 749.875 -18.0509 369.914 -17.765 -1092.73 PRESSAVG: 3530200 610.285 136.756 56.6576 136.756 497.722 -75.6496 62.3263 -70.1856 -1213.2 GPRESSAVG: 3530200 604.173 133.832 58.3384 133.546 490.061 -73.2138 68.7425 -70.2318 -1202.29 ENERGY: 3530200 6233.1305 12220.4044 5056.5047 260.7257 -113483.1284 1369.1732 1.8605 0.0000 35130.2753 -53211.0540 307.7896 -88341.3293 -53033.0727 308.7250 -12114.7610 219.3167 453698.6103 -35.0655 -36.0196 SMD 3530300 -18.4534 -9.00954 -28.9172 0 0 -70.0182 PRESSURE: 3530300 -11768.9 147.783 443.442 147.783 -11514.9 -129.626 445.618 -123.253 -13583.7 GPRESSURE: 3530300 513.685 186.992 44.0292 96.2055 530.409 -163.681 8.46025 81.13 -1265.26 PRESSAVG: 3530300 697.232 112.382 176.903 112.382 519.692 29.0812 176.698 38.8514 -1093.31 GPRESSAVG: 3530300 705.461 122.076 176.921 112.083 510.692 36.6495 173.809 40.0183 -1098.79 ENERGY: 3530300 6424.9417 12146.3464 5040.8698 234.3814 -113383.6944 1122.4742 2.0131 0.0000 35123.6845 -53288.9832 307.7319 -88412.6677 -53102.2467 307.5699 -12289.1294 -73.7219 454669.1599 41.2039 39.1220 SMD 3530400 -18.3945 -9.20453 -28.9241 0 0 -69.6099 PRESSURE: 3530400 -11300.2 175.317 282.749 175.317 -11230.8 -61.3105 293.007 -45.2158 -13404.3 GPRESSURE: 3530400 914.748 -6.44993 43.2891 162.678 866.352 23.3621 328.018 57.7231 -1055.29 PRESSAVG: 3530400 771.283 34.0201 114.336 34.0201 407.968 71.9313 117.438 84.0365 -1197.07 GPRESSAVG: 3530400 768.595 31.7784 116.592 28.1069 411.152 66.2554 112.743 83.1155 -1203.55 ENERGY: 3530400 6256.5656 12256.6428 5058.6918 251.5988 -113641.5378 1382.0045 1.8571 0.0000 35121.0584 -53313.1187 307.7089 -88434.1772 -53131.8993 308.2628 -11978.4469 241.9374 454883.5986 -5.9381 -7.9341 SMD 3530500 -18.2523 -9.12532 -29.1081 0 0 -56.898 PRESSURE: 3530500 -11850.7 -9.51048 243.604 -9.51048 -11628.6 169.054 263.238 188.377 -13233.1 GPRESSURE: 3530500 437.433 33.711 208.129 83.8404 447.869 213.212 321.245 70.7039 -1130.68 PRESSAVG: 3530500 760.863 64.5684 121.23 64.5684 376.079 55.3544 134.725 72.876 -1209.79 GPRESSAVG: 3530500 763.651 56.5472 119.58 72.8452 375.474 46.5564 147.191 77.8929 -1201.12 ENERGY: 3530500 6296.8206 12147.7682 5012.0801 242.9331 -113123.6230 1090.5273 1.8832 0.0000 35095.3230 -53236.2875 307.4834 -88331.6105 -53048.7570 307.8189 -12237.4547 -81.7926 455459.2012 -24.2843 -20.6637 SMD 3530600 -18.2816 -8.85891 -29.291 0 0 -44.2576 PRESSURE: 3530600 -11805.1 -159.308 252.952 -159.308 -12293 58.9936 256.357 70.0701 -13027.1 GPRESSURE: 3530600 308.951 -163.37 194.692 17.8732 -298.811 53.7406 289.166 34.5279 -1033 PRESSAVG: 3530600 824.871 46.3046 105.364 46.3046 463.628 -86.6946 115.733 -72.4005 -1146.38 GPRESSAVG: 3530600 814.643 45.6875 106.05 51.4248 464.901 -85.6449 109.821 -65.0793 -1151.73 ENERGY: 3530600 6222.7310 12249.9210 5033.0631 266.4841 -113113.2429 975.8632 1.1270 0.0000 35153.9010 -53210.1525 307.9966 -88364.0535 -53023.7500 307.8159 -12375.0610 -340.9544 455646.6455 47.3740 42.6055 SMD 3530700 -18.1974 -9.17351 -28.9415 0 0 -68.6073 PRESSURE: 3530700 -11374.8 -55.2498 -171.978 -55.2498 -11710.7 -222.412 -162.981 -213.677 -12920.2 GPRESSURE: 3530700 912.309 -39.7887 88.6323 -54.6623 495.771 -299.528 91.0567 -363.27 -625.903 PRESSAVG: 3530700 742.733 -16.3238 22.6896 -16.3238 391.201 77.6107 28.5076 86.9764 -1138.52 GPRESSAVG: 3530700 749.919 2.21584 29.8227 -26.2823 395.251 84.2267 24.7165 72.3106 -1145.53 ENERGY: 3530700 6311.2597 12363.0078 4990.7950 224.4308 -113354.8316 1233.6065 0.8275 0.0000 34987.0076 -53243.8967 306.5344 -88230.9043 -53061.0593 308.2481 -12001.9023 260.7255 454562.1349 -1.5293 -0.1213 SMD 3530800 -18.0923 -9.07182 -29.1584 0 0 -53.6099 PRESSURE: 3530800 -11099.1 -203.834 64.7488 -203.834 -11951.9 91.2252 78.5735 95.4525 -13407.5 GPRESSURE: 3530800 933.297 -97.4928 -14.765 -144.832 468.517 -108.384 255.543 -36.5249 -1372.04 PRESSAVG: 3530800 682.499 2.39732 -5.39585 2.39732 459.227 -42.8525 4.05688 -37.1205 -1179.72 GPRESSAVG: 3530800 675.047 -2.03709 -8.12859 4.73649 460.557 -34.7423 7.79105 -45.4859 -1163.24 ENERGY: 3530800 6377.4914 12269.1460 5051.7004 266.0515 -113405.2571 1235.4856 0.6351 0.0000 35034.6151 -53170.1319 306.9515 -88204.7470 -52990.3718 308.6689 -12152.8154 9.9241 455363.8376 -12.6639 -9.2133 SMD 3530900 -17.9377 -8.95809 -29.1648 0 0 -53.2318 PRESSURE: 3530900 -11830.5 31.9967 183.743 31.9967 -12567.7 375.706 196.856 375.416 -13426.9 GPRESSURE: 3530900 742.336 31.0988 123.069 143.693 -59.6621 189.193 227.032 242.373 -1487.58 PRESSAVG: 3530900 787.964 42.8411 51.5615 42.8411 364.214 35.3719 66.4135 37.8777 -1235.66 GPRESSAVG: 3530900 801.516 40.3675 38.982 48.0908 355.786 29.9371 65.5068 48.4388 -1244.35 ENERGY: 3530900 6307.7837 12101.6967 5034.3853 261.5112 -113314.1484 1138.2619 0.6603 0.0000 35255.9604 -53213.8890 308.8908 -88469.8493 -53025.9281 307.9407 -12608.3400 -268.3030 455387.2342 -27.8284 -29.0174 SMD 3531000 -18.3768 -9.10572 -28.9966 0 0 -64.9905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3531000 -11046.3 86.5114 176.862 86.5114 -11372 110.296 182.836 105.792 -12914.2 GPRESSURE: 3531000 1326.52 0.276966 210.325 20.6751 1007.95 229.223 -7.7365 199.613 -744.914 PRESSAVG: 3531000 732.655 38.4126 42.7486 38.4126 375.816 78.7086 52.7355 74.8789 -1089.72 GPRESSAVG: 3531000 719.89 34.5711 48.69 35.2507 377.21 69.6735 49.6124 80.8105 -1092.44 TIMING: 3531000 CPU: 82179.1, 0.023356/step Wall: 82179.1, 0.023356/step, 16.0183 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3531000 6294.4357 12157.1989 4994.7460 249.4176 -113232.9610 1225.4720 0.8537 0.0000 35162.4324 -53148.4046 308.0714 -88310.8371 -52967.8940 308.4151 -11777.4919 529.8530 454792.6591 6.2499 1.5540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3531000 WRITING COORDINATES TO DCD FILE AT STEP 3531000 WRITING COORDINATES TO RESTART FILE AT STEP 3531000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3531000 FINISHED WRITING RESTART VELOCITIES SMD 3531100 -18.5656 -9.30856 -29.3175 0 0 -42.7617 PRESSURE: 3531100 -11579.7 109.177 157.838 109.177 -12255 -19.8379 163.8 -23.6952 -12840.3 GPRESSURE: 3531100 598.483 86.9815 -114.47 -46.3067 -96.3841 -169.367 5.2856 -104.23 -871.108 PRESSAVG: 3531100 762.239 107.334 126.138 107.334 383.618 0.563605 133.281 -3.62674 -1053.88 GPRESSAVG: 3531100 762.695 112.716 130.353 105.491 380.193 7.60178 141.038 -18.6211 -1049.61 ENERGY: 3531100 6260.5224 12281.9536 5023.0626 272.7367 -113453.1277 1093.6966 0.8749 0.0000 35344.6836 -53175.5973 309.6681 -88520.2809 -52983.5539 308.9786 -12224.9724 -123.0032 454381.3982 30.6580 31.0939 SMD 3531200 -18.5232 -9.15553 -29.2108 0 0 -50.2452 PRESSURE: 3531200 -11560.3 -13.5036 64.8022 -13.5036 -11476.2 162.605 80.416 151.568 -13442.5 GPRESSURE: 3531200 435.769 31.1299 -187.838 22.1851 291.904 178.428 -91.1364 197.562 -1173.45 PRESSAVG: 3531200 809.185 65.6969 7.8134 65.6969 360.094 25.5124 14.1519 18.3962 -1174.67 GPRESSAVG: 3531200 804.833 74.2472 0.315225 47.0804 365.286 21.3112 5.97806 35.3021 -1178.32 ENERGY: 3531200 6316.9359 12261.0368 5020.8574 237.9923 -112925.2679 932.3464 1.0800 0.0000 34967.1626 -53187.8564 306.3605 -88155.0190 -53005.1134 307.5392 -12159.6827 -148.5940 455264.3579 -1.7954 -2.7326 SMD 3531300 -18.0747 -8.9551 -28.7601 0 0 -81.6302 PRESSURE: 3531300 -11907.9 13.446 188.846 13.446 -12355 34.8798 210.211 21.0212 -13474 GPRESSURE: 3531300 497.837 -55.0249 -9.6866 -50.854 85.4548 101.824 115.69 -18.7348 -1141.91 PRESSAVG: 3531300 799.185 119.33 141.102 119.33 368.103 77.4099 155.43 68.2654 -1084.33 GPRESSAVG: 3531300 809.27 107.025 141.156 137.18 366.348 85.3594 155.003 46.1908 -1076.81 ENERGY: 3531300 6388.2368 12084.2494 5030.4562 257.7228 -113199.5114 1133.4658 1.2938 0.0000 35047.2802 -53256.8065 307.0625 -88304.0867 -53068.2888 307.4797 -12578.9938 -186.2049 455455.8999 27.6514 32.9364 SMD 3531400 -18.4472 -9.07698 -28.969 0 0 -67.1849 PRESSURE: 3531400 -10870 196.932 292.111 196.932 -11408.6 -229.053 319.629 -245.725 -13292.6 GPRESSURE: 3531400 1209.03 71.7219 283.251 -23.0568 790.101 9.15936 259.999 87.9702 -983.321 PRESSAVG: 3531400 800.265 68.5586 36.6089 68.5586 423.777 -0.190549 62.1979 -15.9269 -1178.03 GPRESSAVG: 3531400 788.501 62.546 34.0259 78.3716 425.207 1.51291 72.4278 -4.02571 -1186.52 ENERGY: 3531400 6344.2683 12090.3489 5032.0913 236.1380 -113539.9623 1510.4959 1.7851 0.0000 34954.1878 -53370.6470 306.2469 -88324.8348 -53192.9574 307.7923 -11857.0864 338.6031 454629.9728 15.3359 9.0615 SMD 3531500 -18.2297 -9.37747 -29.4489 0 0 -33.9098 PRESSURE: 3531500 -11321.6 -205.974 -109.763 -205.974 -12335.1 30.3943 -96.1706 26.3836 -13691.8 GPRESSURE: 3531500 666.708 -161.232 -102.003 -95.1311 399.962 219.103 -60.1281 144.266 -1688.19 PRESSAVG: 3531500 945.247 -86.1814 9.62323 -86.1814 304.133 41.1221 28.8534 27.8565 -1271.09 GPRESSAVG: 3531500 945.935 -70.8639 12.9212 -104.977 300.392 43.3571 23.7048 28.8658 -1272.1 ENERGY: 3531500 6378.1609 12140.7897 5000.5718 242.8106 -113336.1955 1229.3084 1.3706 0.0000 35000.8153 -53342.3681 306.6554 -88343.1835 -53156.9151 307.4575 -12449.4946 -207.1743 455173.7208 -7.2360 -8.5914 SMD 3531600 -18.7082 -9.21795 -29.8209 0 0 -8.1391 PRESSURE: 3531600 -10758.4 -51.7576 -38.7337 -51.7576 -12247.9 130.614 -31.696 127.576 -13529.7 GPRESSURE: 3531600 951.986 -85.7454 -69.2664 -50.2454 136.208 127.588 15.4582 115.857 -1376.55 PRESSAVG: 3531600 912.804 61.1799 -31.409 61.1799 383.546 -32.4387 -28.6283 -33.0381 -1250.69 GPRESSAVG: 3531600 923.165 59.283 -24.1208 68.7697 382.407 -49.2583 -29.4745 -36.6691 -1241.12 ENERGY: 3531600 6259.2844 12125.6362 5046.2799 276.2057 -113033.6136 1123.8082 0.9938 0.0000 34794.0419 -53407.3634 304.8438 -88201.4053 -53227.5617 307.3064 -12178.6578 -96.1200 455640.6804 15.2204 21.4857 SMD 3531700 -18.6797 -9.15594 -29.751 0 0 -13.0642 PRESSURE: 3531700 -11499.1 144.856 -157.774 144.856 -12090.4 3.66857 -152.7 5.98924 -12868.4 GPRESSURE: 3531700 603.291 90.6543 -160.503 201.16 324.396 -38.577 -85.9335 -34.1615 -841.281 PRESSAVG: 3531700 807.143 103.255 -7.05872 103.255 292.565 -14.3301 1.23525 -16.4925 -1169.71 GPRESSAVG: 3531700 801.796 91.7867 -7.10498 90.2278 299.031 -9.54096 7.32306 -24.0006 -1170.72 ENERGY: 3531700 6321.3731 12231.0873 4985.9383 249.6139 -113470.5082 1277.0550 1.4117 0.0000 35118.1433 -53285.8856 307.6833 -88404.0289 -53105.2632 306.8828 -12152.6277 28.8020 454885.2959 -23.3331 -23.2963 SMD 3531800 -18.7615 -9.01918 -29.8315 0 0 -7.54095 PRESSURE: 3531800 -11140.2 -114.314 115.827 -114.314 -12013.6 -28.3783 126.205 -23.8597 -13182.8 GPRESSURE: 3531800 999.783 55.905 0.226351 -80.8704 338.3 -56.608 208.513 80.0595 -970.154 PRESSAVG: 3531800 874.844 46.8065 -54.3735 46.8065 451.673 37.7937 -49.2933 40.6699 -1137.24 GPRESSAVG: 3531800 873.929 46.1134 -67.9932 62.6737 456.498 40.0011 -48.9011 61.1628 -1144.05 ENERGY: 3531800 6191.0620 12228.1007 5021.2976 268.1931 -113378.9210 1151.3316 2.6307 0.0000 35163.5555 -53352.7498 308.0812 -88516.3053 -53167.9598 307.4557 -12112.1867 122.6430 454190.8328 63.0931 62.1254 SMD 3531900 -18.3302 -9.22459 -29.8621 0 0 -5.48007 PRESSURE: 3531900 -11743.7 531.195 -147.231 531.195 -12408.8 84.2735 -149.163 91.6087 -13523.4 GPRESSURE: 3531900 403.506 337.884 -186.146 404.556 19.7122 48.2526 -194.654 82.3905 -1431.24 PRESSAVG: 3531900 666.5 80.0231 -17.3074 80.0231 336.01 95.5773 -12.7413 103.313 -1042.04 GPRESSAVG: 3531900 672.295 79.369 -6.89809 76.8749 333.049 93.1337 -20.4876 99.3658 -1035.87 ENERGY: 3531900 6305.3478 12266.9388 5050.6161 266.2194 -113197.0345 1031.0473 3.3297 0.0000 34991.0473 -53282.4880 306.5698 -88273.5354 -53105.1876 307.5732 -12558.6305 -336.0086 455199.3787 -13.1761 -10.1754 SMD 3532000 -18.2831 -9.28074 -29.1989 0 0 -51.6285 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3532000 -10929.5 -70.3394 359.712 -70.3394 -12022.2 96.1617 359.093 103.73 -12811 GPRESSURE: 3532000 1354.51 13.38 278.699 81.9711 780.028 71.7628 132.846 140.596 -732.17 PRESSAVG: 3532000 736.502 54.0843 189.381 54.0843 351.985 66.7313 192.481 74.8124 -1022.21 GPRESSAVG: 3532000 732.696 59.2305 187.012 51.8994 359.976 75.3244 191.521 62.9717 -1030.71 TIMING: 3532000 CPU: 82202.4, 0.0232728/step Wall: 82202.4, 0.0232728/step, 15.9548 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3532000 6249.9921 12150.8579 5040.3034 257.3234 -113073.8201 1094.7074 2.4528 0.0000 35184.4368 -53093.7463 308.2642 -88278.1831 -52907.9333 307.8475 -11920.8836 467.4555 455019.2012 22.0932 20.6531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3532000 WRITING COORDINATES TO DCD FILE AT STEP 3532000 WRITING COORDINATES TO RESTART FILE AT STEP 3532000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3532000 FINISHED WRITING RESTART VELOCITIES SMD 3532100 -18.1852 -9.43581 -29.053 0 0 -61.8346 PRESSURE: 3532100 -12315.8 316.359 85.4421 316.359 -12063.9 -142.968 76.6582 -138.728 -12965 GPRESSURE: 3532100 361.146 258.843 87.5418 230.666 410.443 102.134 -149.622 -88.1483 -903.774 PRESSAVG: 3532100 692.23 113.131 101.653 113.131 326.835 -5.18149 94.5697 -1.25981 -985.12 GPRESSAVG: 3532100 683.382 116.097 95.4596 112.069 318.351 -17.8182 100.356 14.7695 -982.75 ENERGY: 3532100 6433.6921 12270.4058 5133.9347 237.7954 -113426.3796 1176.7173 1.2816 0.0000 35056.0216 -53116.5309 307.1391 -88172.5525 -52948.1139 308.3619 -12448.2473 -44.0615 454042.2893 11.3152 6.3278 SMD 3532200 -18.1974 -9.39605 -29.7769 0 0 -11.611 PRESSURE: 3532200 -11828.3 641.766 222.01 641.766 -12294.8 -31.9007 241.895 -28.789 -13679.6 GPRESSURE: 3532200 498.144 544.147 143.896 486.741 320.263 72.8082 321.001 -7.83368 -1447.46 PRESSAVG: 3532200 664.709 82.2776 181.387 82.2776 351.182 -50.2485 187.876 -44.4889 -966.482 GPRESSAVG: 3532200 673.963 80.8715 189.821 79.3647 348.46 -40.6971 183.131 -45.3261 -968.438 ENERGY: 3532200 6322.7190 12248.1133 5029.7296 244.1712 -113113.3181 1063.2170 1.5126 0.0000 35117.5205 -53086.3348 307.6779 -88203.8553 -52897.5346 308.4380 -12600.9043 -209.6835 455257.6480 16.4698 17.9951 LDB: ============= START OF LOAD BALANCING ============== 82251.4 LDB: ============== END OF LOAD BALANCING =============== 82251.4 SMD 3532300 -18.518 -9.67837 -29.7552 0 0 -13.1897 PRESSURE: 3532300 -11340.6 371.708 344.456 371.708 -11667.7 387.849 361.887 403.222 -13450.4 GPRESSURE: 3532300 652.117 56.422 188.532 154.78 383.49 281.448 206.438 312.07 -1211.37 PRESSAVG: 3532300 738.918 154.23 119.129 154.23 376.723 59.9159 138.592 68.1152 -1121.48 GPRESSAVG: 3532300 739.324 143.054 115.665 157.338 369.762 55.9441 154.678 64.4067 -1112.4 ENERGY: 3532300 6283.9344 12215.5023 5084.5892 259.0661 -113134.9385 1029.6056 2.0357 0.0000 35181.3535 -53078.8519 308.2371 -88260.2053 -52894.6047 308.1583 -12152.8981 -58.5861 455129.4148 -1.9451 -1.1032 LDB: ============= START OF LOAD BALANCING ============== 82253.8 LDB: TIME 82253.8 LOAD: AVG 1.5526 MAX 1.60406 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2703 LDB: TIME 82253.8 LOAD: AVG 1.5526 MAX 1.60406 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2703 LDB: ============== END OF LOAD BALANCING =============== 82253.8 SMD 3532400 -18.3122 -9.71362 -29.5549 0 0 -27.1741 PRESSURE: 3532400 -10915.4 581.124 -168.022 581.124 -12055.4 -253.016 -156.058 -246.276 -13138.4 GPRESSURE: 3532400 1015.09 272.836 -175.601 301.592 86.2745 -266.693 -183.341 -215.1 -1178.5 PRESSAVG: 3532400 685.688 125.385 25.9285 125.385 302.209 38.2962 42.1047 50.0508 -976.794 GPRESSAVG: 3532400 677.497 134.213 28.1773 119.134 306.779 47.4397 30.1496 46.8842 -977.637 ENERGY: 3532400 6287.9558 12302.0994 5164.5919 255.1472 -113179.2304 958.5964 0.9778 0.0000 35102.2712 -53107.5908 307.5443 -88209.8620 -52927.1118 308.3415 -12036.4392 -25.7118 455930.0069 3.7013 2.2132 SMD 3532500 -18.3025 -9.17189 -29.7621 0 0 -12.8447 PRESSURE: 3532500 -11365.8 358.828 -336.13 358.828 -12342.4 177.667 -333.716 178.249 -12645.6 GPRESSURE: 3532500 915.99 202.189 -234.278 61.6607 187.502 273.014 -199.605 254.071 -617.306 PRESSAVG: 3532500 769.792 165.423 29.1594 165.423 242.092 -12.9613 35.8543 -8.80473 -1035.38 GPRESSAVG: 3532500 784.38 166.282 30.723 165.753 245.437 -23.9831 30.0445 -7.82106 -1041.8 ENERGY: 3532500 6341.5937 12161.9355 5106.2890 246.1523 -113460.5445 1286.8533 0.5569 0.0000 35179.7157 -53137.4480 308.2228 -88317.1637 -52955.4192 308.2487 -12117.9151 162.0620 455167.5959 -7.8320 -3.9950 SMD 3532600 -18.3356 -9.36709 -29.737 0 0 -14.6587 PRESSURE: 3532600 -11459.4 153.752 -379.278 153.752 -12196.8 -147.773 -384.026 -148.745 -13435.2 GPRESSURE: 3532600 719.183 231.73 -189.207 88.7234 176.447 -38.8694 -267.533 32.5697 -1246.06 PRESSAVG: 3532600 623.636 142.684 -55.9148 142.684 419.865 -47.6039 -56.1606 -47.6234 -1060.96 GPRESSAVG: 3532600 618.649 143.795 -58.7786 145.512 420.513 -44.127 -52.9709 -54.0055 -1062.95 ENERGY: 3532600 6317.3841 12133.7673 5067.1279 238.9531 -113271.8785 1109.4389 1.4986 0.0000 35223.3357 -53180.3729 308.6050 -88403.7087 -52997.5926 307.9565 -12363.7906 -116.8115 454458.7798 -5.8210 -7.9306 SMD 3532700 -18.1332 -9.74065 -29.396 0 0 -38.4243 PRESSURE: 3532700 -11921.8 158.529 67.703 158.529 -12426.9 54.1858 65.1459 54.6025 -13609.1 GPRESSURE: 3532700 238.373 474.78 73.8795 206.228 -16.064 163.891 -75.0554 2.83301 -1340.21 PRESSAVG: 3532700 602.813 72.7358 41.8643 72.7358 361.711 -58.7769 39.1126 -55.9035 -1052.9 GPRESSAVG: 3532700 606.474 76.3161 51.3507 79.0599 359.461 -68.8972 32.1084 -49.0766 -1048.97 ENERGY: 3532700 6406.9385 12264.6692 5029.9779 245.9886 -113244.4756 1022.0251 1.5404 0.0000 35095.5986 -53177.7372 307.4858 -88273.3358 -52993.7680 307.8692 -12652.6147 -372.6344 454995.6803 -29.4573 -27.6776 SMD 3532800 -17.7494 -9.64516 -29.5422 0 0 -28.3345 PRESSURE: 3532800 -11466 -35.2393 -163.33 -35.2393 -11615.1 -60.7216 -167.46 -61.7362 -13499.3 GPRESSURE: 3532800 703.829 -101.752 21.3859 -58.639 707.729 -107.885 -78.0486 -155.861 -1262.94 PRESSAVG: 3532800 687.124 125.299 -73.6716 125.299 453.309 23.8118 -78.1296 23.3139 -1068.75 GPRESSAVG: 3532800 684.7 118.104 -76.682 119.917 457.456 36.4272 -66.6364 11.7636 -1074.41 ENERGY: 3532800 6394.4721 12255.8947 5018.2888 243.0961 -113278.6551 1157.5001 1.5692 0.0000 35028.3891 -53179.4449 306.8970 -88207.8340 -52999.6301 308.9120 -12193.4858 49.5389 454415.5111 23.8930 22.5833 SMD 3532900 -17.9417 -10.1328 -29.9744 0 -0 1.6277 PRESSURE: 3532900 -11994.9 32.4248 -298.099 32.4248 -12215.8 17.7766 -287.206 20.9276 -13781.7 GPRESSURE: 3532900 310.656 206.73 -65.8989 80.3458 2.24122 25.3495 -103.215 94.5642 -1385 PRESSAVG: 3532900 611.107 92.3021 -39.6925 92.3021 386.098 -46.7795 -34.8131 -45.5077 -1062.57 GPRESSAVG: 3532900 607.856 87.7677 -42.3291 93.938 380.207 -43.5187 -32.6273 -48.1387 -1051.06 ENERGY: 3532900 6350.0344 12073.7136 5066.0431 245.0154 -113406.6935 1218.5192 0.8989 0.0000 35194.8480 -53257.6210 308.3554 -88452.4690 -53066.8385 308.0160 -12664.1345 -357.3679 455179.1404 -21.7898 -20.9985 SMD 3533000 -17.7943 -10.0055 -29.6803 0 0 -18.8794 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3533000 -11499.7 477.695 -205.996 477.695 -12110.8 135.495 -199.686 135.815 -12899.6 GPRESSURE: 3533000 724.135 287.614 -153.17 256.572 265.939 199.179 -77.1773 152.769 -970.003 PRESSAVG: 3533000 681.784 146.932 -22.8539 146.932 360.09 8.08232 -15.1533 10.6597 -1129.71 GPRESSAVG: 3533000 675.713 150.243 -16.7743 158.321 366.473 3.93923 -22.9725 23.099 -1133.47 TIMING: 3533000 CPU: 82225.6, 0.0232293/step Wall: 82225.6, 0.0232293/step, 15.9185 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3533000 6306.1530 12252.1223 5057.8653 254.3070 -113445.4376 1128.3718 0.6176 0.0000 35171.1960 -53274.8046 308.1481 -88446.0006 -53091.6875 308.3162 -12170.0012 6.6902 454382.1358 -29.2771 -30.4288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3533000 WRITING COORDINATES TO DCD FILE AT STEP 3533000 WRITING COORDINATES TO RESTART FILE AT STEP 3533000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3533000 FINISHED WRITING RESTART VELOCITIES SMD 3533100 -17.7798 -10.2341 -29.55 0 0 -28.0005 PRESSURE: 3533100 -11425.6 403.836 -117.908 403.836 -12326.8 73.2851 -105.865 63.4704 -13517 GPRESSURE: 3533100 981.807 40.9985 -54.5304 192.407 3.42501 32.2531 -50.7454 19.4047 -1266.36 PRESSAVG: 3533100 784.377 144.867 57.3687 144.867 294.202 -20.4683 66.5517 -22.5354 -1091.13 GPRESSAVG: 3533100 793.397 150.786 55.7461 127.813 303.786 -16.8866 62.2439 -31.2898 -1093.06 ENERGY: 3533100 6424.2349 12212.9316 5042.1093 260.4589 -113298.6756 1114.6071 1.0852 0.0000 35110.7107 -53132.5380 307.6182 -88243.2486 -52955.6130 308.2719 -12423.1290 -93.7078 455943.2788 -4.1849 1.3746 SMD 3533200 -17.9978 -10.6535 -29.9279 0 0 -1.8139 PRESSURE: 3533200 -11507.4 739.946 -271.344 739.946 -12090.5 -123.12 -253.735 -135.45 -13423 GPRESSURE: 3533200 927.745 345.046 -73.1039 388.954 323.403 -7.15589 -73.2388 98.2577 -991.297 PRESSAVG: 3533200 729.267 213.625 8.2528 213.625 385.24 0.0416447 23.3335 -14.7096 -1071.68 GPRESSAVG: 3533200 721.389 214.288 -1.93599 222.805 378.015 2.47952 34.7119 -8.42842 -1069.83 ENERGY: 3533200 6336.4875 12200.3659 5015.0683 250.6593 -113528.5750 1393.5727 1.4115 0.0000 35262.8513 -53068.1584 308.9512 -88331.0097 -52885.0080 308.9780 -12340.2922 86.6170 455781.5835 14.2769 9.8578 SMD 3533300 -18.3054 -10.6496 -29.8566 0 0 -6.83747 PRESSURE: 3533300 -11224 181.819 93.5914 181.819 -11801.3 -239.687 116.046 -256.549 -13146 GPRESSURE: 3533300 1141 -102.231 -99.9337 -117.487 626.482 -241.636 -55.1681 -112.454 -1017.77 PRESSAVG: 3533300 681.805 209.758 30.1784 209.758 406.292 2.39537 51.3858 -12.3354 -1096 GPRESSAVG: 3533300 685.106 213.089 35.0473 204.025 407.477 -7.80793 52.205 2.1488 -1109.89 ENERGY: 3533300 6295.2644 12224.6298 5022.5502 253.2741 -113577.5443 1333.8062 1.8639 0.0000 35485.0897 -52961.0661 310.8983 -88446.1558 -52775.9843 309.3794 -12057.1103 249.9071 455107.0187 -2.6340 -5.7695 SMD 3533400 -18.1124 -10.2237 -29.5906 0 0 -25.3849 PRESSURE: 3533400 -11490.8 512.125 834.903 512.125 -11725.9 -17.9827 876.49 -26.6763 -13256.7 GPRESSURE: 3533400 534.628 460.318 497.859 245.303 265.708 -18.2542 528.627 2.11146 -1063 PRESSAVG: 3533400 709.212 238.934 145.318 238.934 427.506 83.3947 181.591 71.443 -1103.44 GPRESSAVG: 3533400 704.59 225.61 144.62 249.623 424.64 91.665 174.983 51.8081 -1095.64 ENERGY: 3533400 6328.7886 12377.1829 5011.8178 230.6902 -113588.0193 1404.4251 3.1441 0.0000 35268.7649 -52963.2055 309.0030 -88231.9704 -52768.5574 309.5124 -12157.8040 -87.5536 455807.5662 11.0910 11.1982 SMD 3533500 -17.5655 -9.89264 -29.7303 0 0 -15.7513 PRESSURE: 3533500 -11541.5 35.0139 643.116 35.0139 -11668.3 48.4512 685.66 42.8887 -13550.5 GPRESSURE: 3533500 959.93 53.2473 416.813 40.1492 668.77 249.413 381.295 92.9198 -1265.47 PRESSAVG: 3533500 659.587 198.393 234.759 198.393 556.126 30.5406 278.237 22.6496 -1158.1 GPRESSAVG: 3533500 665.63 209.319 238.036 195.809 550.288 29.5569 271.637 21.6702 -1158.13 ENERGY: 3533500 6356.4598 12286.9063 5072.7724 261.0089 -113395.3642 1304.3105 3.2255 0.0000 35050.6545 -53060.0263 307.0920 -88110.6808 -52874.8788 309.7241 -12253.4476 121.0764 455292.1542 19.2034 19.2616 SMD 3533600 -17.5703 -9.76627 -29.8018 0 0 -10.8512 PRESSURE: 3533600 -11675.5 -3.15002 590.514 -3.15002 -11841.6 -201.69 620.957 -203.249 -13126.3 GPRESSURE: 3533600 312.753 44.6066 404.679 25.2371 614.387 -79.7897 393.186 -5.89685 -1184.73 PRESSAVG: 3533600 688.753 50.0539 230.698 50.0539 437.691 -0.828699 268.852 -6.50307 -1134.96 GPRESSAVG: 3533600 692.385 39.6448 214.491 38.241 437.989 -6.96438 275.496 7.10937 -1125.37 ENERGY: 3533600 6307.3533 12433.1650 4985.0892 258.0222 -113405.2674 1203.7112 2.6406 0.0000 35137.0541 -53078.2317 307.8490 -88215.2858 -52884.3288 308.2927 -12214.4660 -85.8634 455733.0884 -2.8387 1.6676 SMD 3533700 -18.1055 -9.75602 -29.6341 0 0 -22.5705 PRESSURE: 3533700 -10965 239.526 148.814 239.526 -11883.8 -163.202 171.377 -153.885 -13099.9 GPRESSURE: 3533700 878.498 132.905 41.4943 102.074 371.178 -55.7186 15.8059 -191.852 -1169.98 PRESSAVG: 3533700 729.448 30.6975 94.9655 30.6975 419.031 -43.5747 120.451 -40.6011 -1176.38 GPRESSAVG: 3533700 725.653 34.886 109.142 34.9755 421.455 -43.2144 122.896 -43.3425 -1180.62 ENERGY: 3533700 6260.7739 12152.1050 5031.8412 258.6552 -113462.2052 1327.7021 1.8829 0.0000 35368.9026 -53060.3423 309.8803 -88429.2449 -52876.4910 309.9239 -11982.9022 26.5665 456081.3737 -9.3013 -11.1716 SMD 3533800 -17.7549 -10.0647 -29.7797 0 0 -12.528 PRESSURE: 3533800 -12135.4 281.811 326.329 281.811 -11489 67.1486 331.593 73.7975 -13151.9 GPRESSURE: 3533800 37.7278 37.5578 221.6 -109.83 401.264 27.9766 270.86 -38.2208 -1065.63 PRESSAVG: 3533800 658.022 138.968 239.859 138.968 394.856 37.2147 249.793 43.6989 -1086.02 GPRESSAVG: 3533800 661.57 136.784 242.249 146.81 395.126 45.2794 243.693 34.4282 -1084.14 ENERGY: 3533800 6314.3234 12327.5133 5000.4561 263.2361 -113358.8301 1063.6607 1.1261 0.0000 35334.9679 -53053.5465 309.5830 -88388.5144 -52869.9659 309.6286 -12258.7913 -208.8778 455296.0310 -11.0462 -9.1490 SMD 3533900 -17.3417 -9.69113 -29.6413 0 0 -22.211 PRESSURE: 3533900 -10973.7 -33.3234 392.452 -33.3234 -11632.4 305.854 401.519 316.147 -12721.6 GPRESSURE: 3533900 1176.54 31.1033 195.166 141.596 475.966 63.4102 387.502 145.321 -764.556 PRESSAVG: 3533900 584.438 151.992 111.081 151.992 382.585 109.598 110.474 118.589 -1010.87 GPRESSAVG: 3533900 584.271 149.615 107.869 147.138 381.226 106.369 112.45 121.541 -1012.29 ENERGY: 3533900 6324.8570 12306.3053 5028.1561 253.6237 -113497.2924 1285.0544 1.1514 0.0000 35238.5172 -53059.6274 308.7380 -88298.1446 -52878.4965 309.3204 -11775.9045 295.9818 454793.8728 -14.6153 -15.5975 SMD 3534000 -17.3558 -9.8259 -29.9099 0 0 -3.61752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3534000 -11433.4 -101.18 308.914 -101.18 -11663 -263.332 326.436 -258.412 -13076.4 GPRESSURE: 3534000 818.185 87.6377 -43.0593 77.4997 611.289 -157.466 128.922 14.7894 -1011.97 PRESSAVG: 3534000 660.234 96.4149 110.59 96.4149 315.878 15.8998 122.768 25.2736 -917.399 GPRESSAVG: 3534000 658.707 112.502 119.24 97.6684 321.402 11.0899 130.045 36.0119 -917.914 TIMING: 3534000 CPU: 82249, 0.0234454/step Wall: 82249, 0.0234454/step, 16.0601 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3534000 6453.1339 12278.1258 5013.1548 254.1161 -113173.4969 989.6580 1.6562 0.0000 35105.7100 -53077.9420 307.5744 -88183.6519 -52901.3414 309.7428 -12057.5839 139.1679 455024.4567 19.5707 20.7317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3534000 WRITING COORDINATES TO DCD FILE AT STEP 3534000 WRITING COORDINATES TO RESTART FILE AT STEP 3534000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3534000 FINISHED WRITING RESTART VELOCITIES SMD 3534100 -18.1368 -9.62036 -29.582 0 0 -26.4732 PRESSURE: 3534100 -12103.4 -44.0319 533.573 -44.0319 -11718 -48.4522 556.403 -44.2228 -13295.9 GPRESSURE: 3534100 514.891 101.674 224.509 63.7127 730.97 -42.2902 402.489 113.119 -1071.18 PRESSAVG: 3534100 709.331 4.43732 167.349 4.43732 340.012 -30.2423 186.272 -25.4129 -1072.01 GPRESSAVG: 3534100 710.99 -2.0948 168.123 13.4686 336.01 -26.9043 180.003 -33.667 -1066.69 ENERGY: 3534100 6427.1332 12172.4865 5004.9851 259.4013 -113455.5825 1323.2987 1.5707 0.0000 35259.4251 -53007.2819 308.9212 -88266.7071 -52828.0662 309.5913 -12372.4484 58.2261 454276.1926 -7.5567 -6.5616 SMD 3534200 -18.5694 -9.82595 -29.823 0 0 -9.79967 PRESSURE: 3534200 -12341.5 -169.936 584.974 -169.936 -11690.3 -111.275 609.469 -105.596 -12922.5 GPRESSURE: 3534200 333.382 -147.308 238.931 -204.326 655.538 26.0371 467.312 -143.653 -747.727 PRESSAVG: 3534200 732.312 100.216 220.676 100.216 305.737 43.573 245.552 47.4131 -1049.62 GPRESSAVG: 3534200 722.472 91.0116 220.204 79.9404 303.602 44.4223 243.939 46.4734 -1047.92 ENERGY: 3534200 6364.9458 12358.3926 5053.5862 253.7220 -113387.6102 1237.7299 2.1143 0.0000 35032.1307 -53084.9887 306.9297 -88117.1194 -52906.9645 309.2781 -12318.1164 80.3976 454422.9088 -3.8572 -7.2814 SMD 3534300 -18.6187 -10.0673 -29.8164 0 0 -10.323 PRESSURE: 3534300 -11637.3 -4.26743 -193.871 -4.26743 -12547.6 47.149 -174.261 56.1411 -13844.6 GPRESSURE: 3534300 680.019 15.5196 -9.68741 -0.633161 -280.16 95.0413 56.9997 31.6592 -1527.42 PRESSAVG: 3534300 792.341 82.7978 132.678 82.7978 317.632 -24.9618 158.164 -18.266 -1077.83 GPRESSAVG: 3534300 801.942 86.3067 122.911 108.023 317.428 -24.0986 163.323 -19.1503 -1081.2 ENERGY: 3534300 6350.2933 12226.7854 5041.6576 255.7789 -113127.0437 1038.6341 1.4159 0.0000 35107.2528 -53105.2258 307.5879 -88212.4785 -52922.2804 308.8321 -12676.5182 -375.8533 454402.7166 10.7144 12.7221 SMD 3534400 -18.6747 -9.99579 -30.0503 0 -0 5.85797 PRESSURE: 3534400 -11173.8 142.761 -112.248 142.761 -11533.3 149.615 -103.728 175.038 -13548.5 GPRESSURE: 3534400 754.313 239.615 -105.951 97.1549 493.046 19.1781 151.293 129.821 -1282.8 PRESSAVG: 3534400 665.221 35.4897 101.306 35.4897 413.2 55.6596 114.973 76.1209 -1118.17 GPRESSAVG: 3534400 656.045 30.621 103.964 31.3667 412.006 53.2212 111.234 67.1789 -1121.06 ENERGY: 3534400 6322.5308 12242.6442 4995.4586 253.2772 -113295.3981 1115.3100 2.3206 0.0000 35274.2351 -53089.6217 309.0509 -88363.8568 -52907.0153 309.1924 -12085.1819 -11.8150 454005.3322 -13.2484 -17.6691 SMD 3534500 -18.9139 -10.0073 -30.0377 0 -0 4.91269 PRESSURE: 3534500 -11000.9 328.285 62.166 328.285 -11603.8 -30.9862 71.0418 -15.5835 -13199.7 GPRESSURE: 3534500 1103.37 209.984 60.3452 440.78 652.773 -13.5018 255.448 126.973 -1097.78 PRESSAVG: 3534500 691.609 10.5418 118.052 10.5418 483.55 116.255 126.165 138.267 -1209.21 GPRESSAVG: 3534500 695.179 24.5881 123.905 -6.0817 482.404 123.753 121.66 140.557 -1212.4 ENERGY: 3534500 6358.9620 12120.9283 5055.0194 237.7954 -113272.6120 1275.0647 1.5658 0.0000 35173.8979 -53049.3784 308.1718 -88223.2764 -52866.0694 309.2150 -11934.8182 219.4546 453863.7954 -11.3517 -11.6053 SMD 3534600 -18.5419 -9.99104 -29.8099 0 0 -10.9841 PRESSURE: 3534600 -11347.4 -36.672 -228.833 -36.672 -11548.9 130.654 -225.82 133.209 -13920 GPRESSURE: 3534600 712.776 -117.413 -129.144 -95.321 348.024 -21.1047 -182.732 116.381 -1706.42 PRESSAVG: 3534600 765.763 159.677 40.3324 159.677 406.824 45.8525 45.4496 57.2091 -1167.57 GPRESSAVG: 3534600 765.767 150.924 35.2193 170.154 408.295 30.7633 49.6286 64.7554 -1158.83 ENERGY: 3534600 6347.5948 12251.1638 5093.3439 242.4518 -113314.4308 1185.8329 1.9423 0.0000 35277.3776 -52914.7237 309.0784 -88192.1013 -52729.2801 309.9401 -12272.0741 -215.2052 454536.2875 1.6711 5.0788 SMD 3534700 -18.0925 -9.97875 -29.7611 0 0 -14.4418 PRESSURE: 3534700 -11101.4 -138.292 367.775 -138.292 -11276.2 139.53 382.663 137.586 -13306.5 GPRESSURE: 3534700 1076.1 7.19498 287.702 -22.5745 777.307 187.759 368.236 100.974 -1006.68 PRESSAVG: 3534700 709.057 -33.5099 56.3636 -33.5099 545.358 66.9367 66.7997 68.1548 -1142.42 GPRESSAVG: 3534700 711.667 -31.7984 56.3316 -35.5057 544.196 69.7758 81.1181 61.2105 -1143.59 ENERGY: 3534700 6421.2233 12185.1705 5064.0858 263.9275 -113476.3335 1273.9541 3.3686 0.0000 35280.1945 -52984.4091 309.1031 -88264.6036 -52804.9260 309.5647 -11894.6999 282.2415 454023.6123 37.3317 37.4228 SMD 3534800 -18.4168 -9.96458 -30.03 0 -0 4.17173 PRESSURE: 3534800 -11957.7 269.637 271.951 269.637 -12148.9 147.811 293.813 146.344 -13548.4 GPRESSURE: 3534800 498.882 151.338 -0.422106 168.25 137.858 37.8051 296.195 106.474 -1449.46 PRESSAVG: 3534800 741.174 35.6569 116.686 35.6569 467.008 66.2287 136.641 64.8202 -1215.77 GPRESSAVG: 3534800 744.841 41.1735 125.786 28.6965 470.361 70.6483 125.513 70.92 -1221.13 ENERGY: 3534800 6394.8212 12138.9142 5085.0759 258.6080 -112997.5069 951.1772 3.2402 0.0000 35120.8919 -53044.7784 307.7074 -88165.6703 -52863.6519 308.8533 -12551.6573 -270.9077 455798.5416 -2.5300 -1.9757 SMD 3534900 -18.0644 -10.0522 -30.0817 0 -0 7.69097 PRESSURE: 3534900 -11409.8 60.9851 397.674 60.9851 -11582.2 -89.8037 413.137 -78.8849 -13059.7 GPRESSURE: 3534900 970.31 80.3737 304.282 92.9675 612.89 102.687 355.09 37.4456 -1080.06 PRESSAVG: 3534900 695.461 17.5569 127.278 17.5569 378.836 -0.349571 142.947 2.10602 -1129.46 GPRESSAVG: 3534900 691.964 5.88228 122.634 22.5955 374.318 -2.62714 134.557 -1.76177 -1127.66 ENERGY: 3534900 6299.5297 12272.8737 5014.6602 268.9612 -113296.5575 1150.3974 1.4326 0.0000 35298.4365 -52990.2663 309.2629 -88288.7028 -52800.6187 309.2794 -12017.2150 167.7127 454321.9678 -18.3873 -20.4604 SMD 3535000 -18.0629 -9.83629 -29.7434 0 0 -15.8829 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3535000 -11708.8 -38.5276 72.1794 -38.5276 -11904.9 8.16329 87.4224 20.972 -13143.6 GPRESSURE: 3535000 557.561 -91.396 114.971 5.72046 103.001 51.2795 104.294 -59.8412 -955.252 PRESSAVG: 3535000 833.839 87.6175 211.27 87.6175 396.349 2.43061 228.281 15.7921 -1153.42 GPRESSAVG: 3535000 828.598 90.2693 194.186 84.9725 400.15 5.94342 237.09 15.53 -1151.41 TIMING: 3535000 CPU: 82272.5, 0.0234891/step Wall: 82272.5, 0.0234891/step, 16.0835 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3535000 6219.2546 12244.2529 5093.3144 263.9325 -113239.9363 1128.9152 2.2231 0.0000 35269.0926 -53018.9510 309.0059 -88288.0436 -52827.4668 309.2489 -12252.4532 -98.2298 454645.9070 25.5897 25.7804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3535000 WRITING COORDINATES TO DCD FILE AT STEP 3535000 WRITING COORDINATES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART VELOCITIES SMD 3535100 -18.1249 -9.81628 -30.0152 0 -0 2.93209 PRESSURE: 3535100 -11026.5 227.676 90.1415 227.676 -11926.7 -173.582 110.571 -160.888 -13214.3 GPRESSURE: 3535100 1043.74 103.781 80.846 235.254 417.967 -154.332 228.562 -228.078 -1247.82 PRESSAVG: 3535100 740.559 87.2297 162.027 87.2297 275.227 -37.6 179.685 -27.9566 -1062.69 GPRESSAVG: 3535100 735.043 97.4512 175.035 86.6614 278.131 -48.7281 180.547 -28.7506 -1068.63 ENERGY: 3535100 6338.8177 12204.6239 5038.5288 269.1025 -113565.0381 1488.3821 1.3836 0.0000 35224.7193 -52999.4802 308.6171 -88224.1995 -52815.8625 308.8041 -12055.8544 71.2968 454978.6293 -15.6341 -18.4866 SMD 3535200 -18.5537 -9.73553 -29.8838 0 0 -6.26828 PRESSURE: 3535200 -11230.7 286.854 -30.0405 286.854 -11948.2 -73.2252 -9.20916 -63.9933 -12679.3 GPRESSURE: 3535200 738.884 187.302 36.2457 91.8857 207.471 -18.9133 185.415 -21.1308 -577.072 PRESSAVG: 3535200 651.705 103.327 153.958 103.327 331.901 -17.8339 176.537 -8.24759 -972.315 GPRESSAVG: 3535200 656.604 94.95 155.528 107.05 333.946 -8.18052 180.694 -2.88694 -975.006 ENERGY: 3535200 6264.5202 12244.2815 4964.6654 254.5542 -113366.3772 1282.3939 1.1561 0.0000 35238.3358 -53116.4700 308.7364 -88354.8058 -52926.2401 308.7530 -11952.7384 123.0941 455825.5523 3.7638 5.1815 SMD 3535300 -18.3722 -9.63454 -29.6213 0 0 -24.5756 PRESSURE: 3535300 -11645.2 -177.183 211.572 -177.183 -12256.3 183.73 225.205 198.971 -13457.7 GPRESSURE: 3535300 808.939 -224.686 129.28 -175.298 153.115 -19.911 237.555 -48.6388 -1319.73 PRESSAVG: 3535300 793.005 -30.6285 127.933 -30.6285 259.808 36.4709 140.948 44.7924 -976.209 GPRESSAVG: 3535300 795.542 -38.4675 127.271 -24.306 255.759 25.1663 141.337 48.6911 -968.521 ENERGY: 3535300 6326.6827 12236.1257 4973.6143 243.2407 -113306.5391 1341.1916 1.3548 0.0000 35145.2811 -53039.0483 307.9211 -88184.3294 -52853.4418 308.9526 -12453.0674 -119.2268 455169.6618 25.5349 27.5933 SMD 3535400 -18.4493 -9.83119 -29.962 0 0 -0.973203 PRESSURE: 3535400 -11304.4 114.807 233.429 114.807 -11318.5 -22.2907 263.198 -7.02618 -12952.8 GPRESSURE: 3535400 1063.43 31.378 232.283 99.1317 602.289 -180.79 141.616 -122.338 -991.911 PRESSAVG: 3535400 788.211 53.911 108.299 53.911 431.531 -3.06942 130.802 13.8936 -1163.23 GPRESSAVG: 3535400 790.821 56.8761 104.567 53.2004 431.755 -0.103717 125.042 0.510313 -1163.91 ENERGY: 3535400 6330.0665 12279.3848 5024.9593 239.7644 -113399.0482 1389.3650 2.5043 0.0000 34995.2682 -53137.7356 306.6068 -88133.0038 -52949.6991 308.4535 -11858.5521 224.6011 455762.2189 18.8367 19.5538 SMD 3535500 -18.5623 -10.102 -30.4591 0 -0 33.4977 PRESSURE: 3535500 -11567.9 26.6463 55.1427 26.6463 -11410.1 162.131 82.6048 175.833 -13306.4 GPRESSURE: 3535500 732.455 182.659 208.565 -2.22855 578.585 175.385 139.634 119.919 -1204.17 PRESSAVG: 3535500 731.486 -4.065 146.949 -4.065 328.331 1.36391 174.284 18.5731 -1043.13 GPRESSAVG: 3535500 733.802 -2.93744 147.858 -1.24813 324.83 7.60172 170.212 21.7545 -1045.06 ENERGY: 3535500 6411.7269 12139.5409 5028.2765 250.3462 -113398.0717 1207.8024 2.1967 0.0000 35252.3110 -53105.8709 308.8588 -88358.1820 -52920.9715 308.1038 -12094.7879 35.6233 456278.5824 5.5636 4.5224 SMD 3535600 -18.8775 -10.0435 -30.3546 0 -0 26.1657 PRESSURE: 3535600 -11745.2 120.406 -11.7457 120.406 -12231.7 -348.913 14.1097 -334.35 -13330.3 GPRESSURE: 3535600 543.593 23.8912 164.026 16.9658 244.236 -150.44 178.005 -233.635 -1020.17 PRESSAVG: 3535600 754.405 -28.8126 102.485 -28.8126 389.651 -70.057 126.356 -56.1651 -1196.39 GPRESSAVG: 3535600 743.406 -15.4662 103.132 -29.0992 397.412 -76.3842 128.352 -41.5872 -1190.32 ENERGY: 3535600 6353.7519 12181.4745 5022.1229 262.6950 -113371.9777 1220.4549 2.2006 0.0000 35168.2070 -53161.0708 308.1220 -88329.2778 -52972.8088 308.1877 -12435.7293 -77.4465 455590.7195 -17.4453 -16.5005 SMD 3535700 -18.4993 -9.93989 -30.3274 0 -0 24.2084 PRESSURE: 3535700 -11804.9 -65.6182 -49.6299 -65.6182 -11822.7 139.663 -44.5474 166.835 -12833.4 GPRESSURE: 3535700 405.89 32.8725 10.1799 -146.888 530.212 56.0857 -315.234 239.979 -779.716 PRESSAVG: 3535700 681.56 -56.2528 94.9834 -56.2528 324.107 38.3276 109.504 59.5957 -936.764 GPRESSAVG: 3535700 681.783 -68.3867 91.6937 -61.3273 323.794 39.5696 107.911 46.7713 -937.402 ENERGY: 3535700 6376.8552 12114.2848 5035.6369 255.8726 -113433.4076 1303.6512 2.2149 0.0000 35203.1586 -53141.7332 308.4282 -88344.8919 -52958.1261 308.0902 -12153.7069 52.1284 455398.0684 22.9676 22.7251 SMD 3535800 -18.4261 -10.0762 -30.2542 0 -0 19.0507 PRESSURE: 3535800 -11299.5 45.7607 -82.951 45.7607 -12124.9 -190.736 -84.5984 -161.28 -12932.4 GPRESSURE: 3535800 718.494 87.8436 30.9772 54.7037 299.717 -160.303 -0.265579 -53.5668 -1038.74 PRESSAVG: 3535800 695.367 111.772 77.0749 111.772 392.557 22.5715 75.7985 51.7906 -1050.25 GPRESSAVG: 3535800 693.053 123.352 87.4435 102.871 391.013 32.1076 70.0802 52.1464 -1061.56 ENERGY: 3535800 6324.4563 12325.8526 4985.9221 258.7493 -113240.7580 1200.0999 2.7815 0.0000 34998.0681 -53144.8282 306.6313 -88142.8963 -52961.0280 308.6387 -12118.9285 -6.8444 455988.2491 12.5563 7.5034 SMD 3535900 -18.3563 -9.91216 -30.3311 0 -0 24.3216 PRESSURE: 3535900 -11442.7 83.9264 179.753 83.9264 -12182.1 -112.683 184.671 -94.3874 -13224.4 GPRESSURE: 3535900 816.723 214.815 303.973 117.254 542.02 -74.9359 357.904 99.0094 -1037.05 PRESSAVG: 3535900 601.817 32.418 70.1486 32.418 344.638 4.43369 73.6276 27.486 -1005.04 GPRESSAVG: 3535900 611.14 25.7596 62.6694 41.6788 338.506 -5.74377 87.8859 37.1889 -999.215 ENERGY: 3535900 6341.8989 12060.1909 5051.7333 249.0093 -113398.1368 1168.5306 2.1780 0.0000 35244.2475 -53280.3484 308.7882 -88524.5958 -53094.2501 308.4050 -12283.0764 107.2315 455460.7918 -19.5270 -16.5227 SMD 3536000 -18.2504 -9.73995 -30.2619 0 -0 19.4499 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3536000 -11740.1 -107.022 122.248 -107.022 -12434.4 219.691 128.65 225.996 -12982.4 GPRESSURE: 3536000 462.767 -65.8327 173.387 -141.183 293.829 152.482 176.68 159.193 -987.129 PRESSAVG: 3536000 809.751 -18.0528 12.7977 -18.0528 215.279 10.6715 14.7282 23.8176 -1001.52 GPRESSAVG: 3536000 810.355 -3.78861 12.3655 -25.4177 213.794 22.2621 9.01329 16.7977 -1004.18 TIMING: 3536000 CPU: 82295.8, 0.0233298/step Wall: 82295.8, 0.0233298/step, 15.968 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3536000 6371.6111 12278.7300 5022.3970 256.1427 -113365.1797 1116.7745 0.9018 0.0000 35134.1763 -53184.4464 307.8238 -88318.6227 -52998.8124 308.2657 -12385.6712 -76.8445 455116.0166 7.8360 6.6567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3536000 WRITING COORDINATES TO DCD FILE AT STEP 3536000 WRITING COORDINATES TO RESTART FILE AT STEP 3536000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3536000 FINISHED WRITING RESTART VELOCITIES SMD 3536100 -17.9698 -9.85902 -30.0453 0 -0 4.33054 PRESSURE: 3536100 -11424.9 -15.3675 267.529 -15.3675 -11920.9 128.617 268.872 131.418 -12761.6 GPRESSURE: 3536100 816.79 -151.867 129.416 -182.955 558.486 123.826 105.858 22.0984 -783.466 PRESSAVG: 3536100 719.785 -56.2433 84.2526 -56.2433 323.979 24.2163 89.8965 28.8507 -994.265 GPRESSAVG: 3536100 711.012 -76.325 86.3597 -54.5549 325.17 17.221 79.4652 31.6456 -998.197 ENERGY: 3536100 6370.5264 12337.0552 5079.5284 265.8490 -113609.8346 1316.1129 0.3475 0.0000 35119.3844 -53121.0308 307.6942 -88240.4152 -52943.7737 309.2200 -12035.7987 197.2697 454554.3881 16.4993 12.6616 SMD 3536200 -18.209 -10.1153 -30.3415 0 -0 24.8374 PRESSURE: 3536200 -11622.2 52.5393 444.121 52.5393 -12297.9 -102.949 457.262 -93.1144 -12731.8 GPRESSURE: 3536200 838.779 -38.7429 317.631 58.8916 -60.6705 -25.4015 498.236 42.7389 -811.797 PRESSAVG: 3536200 615.618 -17.7916 91.3113 -17.7916 211.701 -13.6745 101.48 -11.6304 -943.115 GPRESSAVG: 3536200 620.719 -17.9226 85.6549 -15.784 223.602 -15.7377 112.429 -12.6551 -950.104 ENERGY: 3536200 6400.7509 12296.0162 5025.0742 267.0138 -113456.6478 1148.6351 0.8855 0.0000 35178.0479 -53140.2241 308.2082 -88318.2720 -52949.4871 309.4931 -12217.2755 -11.2295 454775.7139 -38.5986 -35.2610 LDB: ============= START OF LOAD BALANCING ============== 82345 LDB: ============== END OF LOAD BALANCING =============== 82345 SMD 3536300 -18.9175 -10.0772 -30.2787 0 -0 20.4066 PRESSURE: 3536300 -11701.3 434.24 36.7455 434.24 -11959.5 -467.059 55.721 -454.869 -12223.8 GPRESSURE: 3536300 629.9 168.783 -90.6268 168.357 363.267 -404.376 -141.587 -201.937 -305.31 PRESSAVG: 3536300 606.527 8.62634 24.1768 8.62634 307.255 -89.176 42.324 -76.432 -901.781 GPRESSAVG: 3536300 606.599 15.2917 28.4213 9.05911 304.696 -101.522 38.5211 -67.8054 -891.885 ENERGY: 3536300 6323.0726 12275.4567 5043.2283 261.1736 -113414.7314 1373.8254 1.2014 0.0000 35059.2682 -53077.5050 307.1675 -88136.7733 -52892.7860 308.9432 -11961.5258 229.2857 455454.8503 4.0002 6.4698 LDB: ============= START OF LOAD BALANCING ============== 82347.4 LDB: TIME 82347.4 LOAD: AVG 1.54573 MAX 1.5847 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26563 LDB: TIME 82347.4 LOAD: AVG 1.54573 MAX 1.5847 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26563 LDB: ============== END OF LOAD BALANCING =============== 82347.4 SMD 3536400 -18.8988 -9.82508 -30.6175 0 -0 43.877 PRESSURE: 3536400 -11406.4 546.826 561.844 546.826 -11996.6 -375.936 568.548 -369.169 -13430.6 GPRESSURE: 3536400 497.936 306.996 274.109 25.4871 43.6793 -118.214 186.623 -43.7855 -1169.65 PRESSAVG: 3536400 644.087 40.188 81.4668 40.188 318.186 -144.522 94.197 -133.752 -940.797 GPRESSAVG: 3536400 648.818 35.8397 78.3306 37.2076 320.063 -126.036 98.4635 -135.224 -947.057 ENERGY: 3536400 6231.9161 12380.0520 5016.9687 250.1249 -113224.4146 1037.3669 0.7027 0.0000 35138.4888 -53168.7945 307.8616 -88307.2833 -52974.7986 308.5810 -12277.8743 -209.3458 455606.6632 7.1587 7.2745 SMD 3536500 -18.8274 -9.96549 -30.9673 0 -0 68.1118 PRESSURE: 3536500 -10980.1 249.682 58.556 249.682 -11996.7 -461.521 57.746 -462.749 -12826.7 GPRESSURE: 3536500 1249.1 244 30.809 -5.8282 447.75 -171.755 45.9581 -4.34441 -757.281 PRESSAVG: 3536500 767.372 19.6607 68.8371 19.6607 265.904 -70.1813 74.8908 -67.6206 -987.239 GPRESSAVG: 3536500 759.389 23.2693 74.5316 17.0729 264.818 -68.6923 67.6519 -67.5943 -983.328 ENERGY: 3536500 6266.3751 12171.0227 5040.5466 234.1236 -113478.3488 1393.1512 0.8778 0.0000 35158.3902 -53213.8617 308.0359 -88372.2519 -53028.3586 307.6115 -11934.4813 313.1883 454661.2389 15.3457 13.6261 SMD 3536600 -18.4996 -10.0328 -30.6678 0 -0 47.2324 PRESSURE: 3536600 -11597 -154.411 100.871 -154.411 -12244.4 63.407 106.04 62.3873 -13385.6 GPRESSURE: 3536600 846.682 -56.803 14.1338 82.9034 342.613 37.154 -45.1352 230.302 -1502.46 PRESSAVG: 3536600 721.274 6.67816 -6.31465 6.67816 403.674 -118.726 -5.86648 -119.767 -1001.81 GPRESSAVG: 3536600 724.633 6.31568 -6.28639 9.63238 402.874 -124.621 2.99879 -122.754 -1006.2 ENERGY: 3536600 6311.5325 12259.2351 4998.7867 248.9995 -113460.7472 1232.4077 1.1630 0.0000 35182.1278 -53226.4949 308.2439 -88408.6227 -53037.7788 308.6686 -12408.9896 -104.3877 455027.5945 41.0470 40.4368 SMD 3536700 -18.7036 -10.0751 -30.4719 0 -0 33.549 PRESSURE: 3536700 -11356.8 -175.167 106.077 -175.167 -11978.9 -315.951 123.557 -303.906 -13112.4 GPRESSURE: 3536700 1098.02 47.4968 77.732 -74.3892 624.213 -141.785 -49.9779 -173.352 -1221.21 PRESSAVG: 3536700 680.879 14.7343 7.33134 14.7343 338.278 7.02898 18.1084 13.1348 -1042.64 GPRESSAVG: 3536700 674.825 27.8 4.25316 21.6914 338.636 14.5003 15.4454 11.1751 -1041.68 ENERGY: 3536700 6251.1221 12296.4967 5015.1653 237.8842 -113415.5624 1272.1382 1.3416 0.0000 35135.5148 -53205.8994 307.8355 -88341.4142 -53017.3834 308.4106 -12149.3911 167.0074 455135.5754 -7.8284 -9.4075 SMD 3536800 -18.6529 -10.1047 -30.3641 0 -0 25.9951 PRESSURE: 3536800 -11803.3 15.1897 129.983 15.1897 -12127.2 27.0041 134.054 37.3744 -13213.1 GPRESSURE: 3536800 378.64 90.0621 -204.473 -63.7819 178.695 194.289 -166.61 69.6891 -1303.86 PRESSAVG: 3536800 699.813 -2.22375 6.8275 -2.22375 314.599 -13.128 20.1255 -0.673518 -1056.64 GPRESSAVG: 3536800 700.457 -23.3289 13.325 -16.3393 305.542 -16.6208 10.9278 4.80416 -1048 ENERGY: 3536800 6376.5470 12233.5747 5033.1232 248.6010 -113163.8452 1015.4877 0.5649 0.0000 35010.3471 -53245.5998 306.7389 -88255.9469 -53059.4805 308.4490 -12381.2157 -248.8414 454865.6119 -14.0754 -13.9997 SMD 3536900 -19.0843 -9.95137 -30.2969 0 -0 21.2525 PRESSURE: 3536900 -11745.2 -239.721 -312.437 -239.721 -12031.2 266.806 -309.897 273.368 -13353.3 GPRESSURE: 3536900 578.988 -247.984 -334.968 -189.442 158.283 223.181 -105.971 184.27 -1290.99 PRESSAVG: 3536900 665.102 -23.4216 -67.5094 -23.4216 429.1 87.6212 -63.0431 98.2079 -1140.17 GPRESSAVG: 3536900 668.681 -20.3164 -80.6963 -19.0368 430.699 80.3649 -53.6242 83.1686 -1135.66 ENERGY: 3536900 6361.7465 12133.2542 5026.5595 247.3981 -113307.8199 1111.8758 0.7691 0.0000 35078.0152 -53348.2015 307.3318 -88426.2167 -53157.0052 307.5662 -12376.5323 -184.5715 455732.3540 -15.3237 -12.0921 SMD 3537000 -19.0088 -10.0937 -30.2745 0 -0 19.6288 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3537000 -11966.2 -305.146 -46.0464 -305.146 -11225.6 -70.6624 -43.0305 -74.9672 -13100.7 GPRESSURE: 3537000 432.212 -256.01 8.92008 -395.56 1067.51 -263.207 72.1111 3.38613 -960.458 PRESSAVG: 3537000 573.799 -70.5969 -92.8304 -70.5969 481.185 -8.66094 -90.95 -9.38382 -1028.8 GPRESSAVG: 3537000 580.197 -63.4863 -74.6407 -69.3301 489.508 -5.63917 -92.8226 3.36384 -1032.58 TIMING: 3537000 CPU: 82319.4, 0.0235713/step Wall: 82319.4, 0.0235713/step, 16.1267 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3537000 6401.6983 12187.8763 5023.0888 240.2574 -113379.2787 1211.6845 0.2816 0.0000 35019.2999 -53295.0918 306.8173 -88314.3917 -53114.6213 307.6162 -12097.4868 179.7540 456294.5360 8.7264 12.3764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3537000 WRITING COORDINATES TO DCD FILE AT STEP 3537000 WRITING COORDINATES TO RESTART FILE AT STEP 3537000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3537000 FINISHED WRITING RESTART VELOCITIES SMD 3537100 -18.4264 -10.026 -30.0111 0 -0 1.25867 PRESSURE: 3537100 -11754.9 -116.452 67.1008 -116.452 -12183.5 -202.966 74.7206 -203.37 -13635.5 GPRESSURE: 3537100 375.731 -56.9247 -5.47979 -149.047 131.492 -106.149 -92.6766 -146.283 -1393.28 PRESSAVG: 3537100 640.437 29.5773 -33.5548 29.5773 539.56 -75.8112 -30.8635 -80.9632 -1152.64 GPRESSAVG: 3537100 634.168 22.2627 -35.0248 38.85 533.733 -72.4687 -32.4757 -78.0273 -1154.54 ENERGY: 3537100 6298.1562 12220.1938 5038.3470 236.8839 -113329.9049 1190.0825 1.0388 0.0000 35037.2016 -53308.0010 306.9742 -88345.2026 -53121.4412 307.4872 -12524.6516 -295.3520 456046.3997 9.1188 4.4522 SMD 3537200 -18.202 -10.2236 -29.7851 0 0 -14.5134 PRESSURE: 3537200 -11706.1 119.604 -115.29 119.604 -11705.3 -12.3124 -118.74 -13.1596 -12758.6 GPRESSURE: 3537200 726.951 32.7422 -267.459 106.169 547.907 -61.403 -197.979 133.395 -750.12 PRESSAVG: 3537200 660.543 -3.88858 82.0376 -3.88858 449.187 -94.2434 83.1415 -94.9365 -1030.24 GPRESSAVG: 3537200 663.044 -2.22721 79.2816 -6.07782 454.109 -89.1711 79.5209 -103.684 -1029.75 ENERGY: 3537200 6280.7952 12180.3812 4988.5434 254.6224 -113326.8781 1219.0538 1.0248 0.0000 35193.8688 -53208.5886 308.3468 -88402.4574 -53027.0096 307.9299 -12056.6568 174.9124 455335.2598 26.4972 29.1343 SMD 3537300 -17.5428 -10.5544 -29.8445 0 0 -10.4559 PRESSURE: 3537300 -11782.5 26.2061 -319.282 26.2061 -11654.6 43.1604 -324.817 39.7485 -12893.6 GPRESSURE: 3537300 790.823 49.3969 -236.263 120.286 545.058 -42.1443 -138.683 115.937 -862.801 PRESSAVG: 3537300 727.154 -1.13108 71.937 -1.13108 342.718 -40.6659 67.9873 -40.2271 -1002.91 GPRESSAVG: 3537300 721.64 1.08891 55.5272 0.230784 341.355 -48.3617 69.4274 -40.8794 -1001.27 ENERGY: 3537300 6344.6477 12183.2343 5042.9662 251.2214 -113376.6848 1176.7169 1.3743 0.0000 35198.0201 -53178.5039 308.3832 -88376.5240 -52996.4510 308.3248 -12110.2086 157.6936 455048.7416 22.3202 20.5758 SMD 3537400 -17.4169 -10.4741 -29.9561 0 0 -2.77034 PRESSURE: 3537400 -12267.9 346.322 238.514 346.322 -12608.8 -43.2237 236.271 -51.3939 -13652.9 GPRESSURE: 3537400 246.082 44.3505 243.848 56.7595 -19.7955 -153.671 126.442 47.4626 -1278.02 PRESSAVG: 3537400 733.256 -27.8559 95.8955 -27.8559 364.306 -86.9384 90.8034 -90.1069 -1109.33 GPRESSAVG: 3537400 730.018 -29.3397 98.786 -35.968 355.801 -78.7863 86.7423 -100.788 -1115.19 ENERGY: 3537400 6465.7339 12127.4483 5006.9294 257.5092 -113418.5975 1212.9665 1.7973 0.0000 35171.7862 -53174.4266 308.1533 -88346.2127 -52992.7496 308.9853 -12843.1658 -350.5775 454868.2683 -3.9212 -9.7903 SMD 3537500 -17.6702 -10.15 -29.8657 0 0 -9.11922 PRESSURE: 3537500 -11387.5 124.065 72.476 124.065 -11684.5 -342.057 82.0598 -354.099 -12940.9 GPRESSURE: 3537500 830.193 -77.3604 26.233 57.4671 354.684 -238.467 51.7988 -174.12 -802.354 PRESSAVG: 3537500 619.731 4.17982 54.9856 4.17982 381.054 -34.4845 55.3281 -45.4419 -1009.15 GPRESSAVG: 3537500 630.373 1.66489 64.1607 6.86918 381.824 -42.7948 61.1416 -41.124 -1020.06 ENERGY: 3537500 6393.6225 12123.7473 5021.9369 262.2142 -113151.3945 1085.4296 2.1540 0.0000 35110.1510 -53152.1389 307.6133 -88262.2899 -52967.9730 308.3083 -12004.3057 127.5076 455129.8737 -2.7887 -2.6195 SMD 3537600 -18.0529 -10.1134 -29.8855 0 0 -7.81352 PRESSURE: 3537600 -11666.3 33.4512 306.782 33.4512 -11324.3 -328.57 319.56 -339.124 -13766.1 GPRESSURE: 3537600 573.554 -66.7703 241.843 -142.895 397.451 -179.081 266.54 -60.9713 -1257.14 PRESSAVG: 3537600 605.176 -4.76707 62.5393 -4.76707 453.586 -63.3804 74.0958 -76.8357 -1027.02 GPRESSAVG: 3537600 607.826 -3.04386 63.317 0.567996 459.869 -77.327 70.2911 -56.6356 -1023.46 ENERGY: 3537600 6373.4606 12150.7045 5036.5588 245.5770 -113540.4040 1233.0707 2.2289 0.0000 35316.4194 -53182.3839 309.4205 -88498.8034 -52997.9613 308.5539 -12252.2352 -95.3796 455142.7161 10.5794 14.7442 SMD 3537700 -17.8083 -10.0739 -30.1965 0 -0 13.722 PRESSURE: 3537700 -12161.2 367.139 46.6184 367.139 -11381.8 11.9061 55.0232 4.13403 -13238 GPRESSURE: 3537700 296.036 251.863 70.058 276.171 703.554 6.45629 -113.295 74.7298 -914.316 PRESSAVG: 3537700 532.682 1.89171 14.8932 1.89171 458.05 -46.3979 24.2042 -57.8436 -1037.72 GPRESSAVG: 3537700 528.985 2.71431 19.1072 -8.38325 453.952 -31.3117 16.9016 -75.1182 -1031.54 ENERGY: 3537700 6411.3811 12163.0813 5093.3559 241.8765 -113185.2165 1077.4257 1.7551 0.0000 35045.8807 -53150.4602 307.0502 -88196.3409 -52961.9287 308.1722 -12260.3500 28.4250 455106.0216 -15.6623 -16.2009 SMD 3537800 -17.1984 -10.3414 -30.5685 0 -0 39.5019 PRESSURE: 3537800 -12214.3 152.598 311.614 152.598 -12214.3 4.29414 327.175 -13.5399 -12780.7 GPRESSURE: 3537800 393.146 180.931 356.268 39.7636 277.035 2.16677 511.177 224.056 -938.647 PRESSAVG: 3537800 547.156 75.0236 26.9479 75.0236 505.841 -22.0281 36.4346 -35.0437 -1065.29 GPRESSAVG: 3537800 551.608 73.8815 20.2584 75.4781 507.669 -29.2976 43.9913 -27.6761 -1066.18 ENERGY: 3537800 6366.4012 12183.2654 5079.8989 248.0359 -113504.4029 1332.4528 2.4224 0.0000 35153.9987 -53137.9276 307.9975 -88291.9263 -52950.4149 308.0504 -12403.1058 -89.4884 454320.9060 -4.0964 -2.3014 SMD 3537900 -17.3077 -10.4278 -30.1311 0 -0 9.04227 PRESSURE: 3537900 -12107.7 -171.999 -54.2282 -171.999 -12017.4 165.359 -34.8685 153.269 -13080.7 GPRESSURE: 3537900 203.747 -91.4902 -75.2119 -96.6686 181.663 154.514 135.086 370.223 -1169.09 PRESSAVG: 3537900 525.157 123.018 40.0446 123.018 403.933 -134.94 62.9116 -150.487 -943.631 GPRESSAVG: 3537900 522.84 132.546 41.5948 123.61 403.413 -128.44 59.9565 -158.528 -951.585 ENERGY: 3537900 6335.3148 12317.3693 5063.6116 232.6840 -113298.4575 1173.9176 2.6228 0.0000 35036.8953 -53136.0421 306.9715 -88172.9374 -52951.7888 308.3452 -12401.9590 -261.2259 455899.1843 -4.8471 -8.4440 SMD 3538000 -17.8129 -10.1168 -30.3584 0 -0 24.7658 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3538000 -12373 -32.9106 225.466 -32.9106 -12302.7 -180.272 243.843 -194.871 -13396.7 GPRESSURE: 3538000 298.836 -21.493 122.069 -53.4599 91.2307 104.872 46.8042 -46.5481 -1274.03 PRESSAVG: 3538000 620.774 -14.3953 81.1379 -14.3953 510.701 -44.5132 92.0718 -59.3184 -1009.18 GPRESSAVG: 3538000 609.32 -16.4861 79.1291 -17.0628 502.41 -44.3894 102.377 -48.3254 -992.082 TIMING: 3538000 CPU: 82342.7, 0.02329/step Wall: 82342.7, 0.02329/step, 15.9277 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3538000 6447.1651 12200.9199 5046.9415 255.9784 -113250.5767 999.2521 1.9220 0.0000 35137.2999 -53161.0979 307.8512 -88298.3979 -52982.0054 308.9866 -12690.7668 -294.6555 456567.3745 40.7660 39.8827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3538000 WRITING COORDINATES TO DCD FILE AT STEP 3538000 WRITING COORDINATES TO RESTART FILE AT STEP 3538000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3538000 FINISHED WRITING RESTART VELOCITIES SMD 3538100 -17.8405 -10.2835 -29.9882 0 0 -1.02821 PRESSURE: 3538100 -11558.6 407.158 43.7238 407.158 -11955.8 -37.5527 52.8276 -51.6791 -13126.1 GPRESSURE: 3538100 566.77 115.498 -4.5252 51.3695 322.744 56.4218 83.8115 65.1658 -1111.09 PRESSAVG: 3538100 556.68 47.6939 162.141 47.6939 336.652 -88.442 171.919 -104.401 -983.776 GPRESSAVG: 3538100 563.327 38.5262 161.608 44.9078 339.044 -96.9545 160.818 -102.124 -988.997 ENERGY: 3538100 6416.3881 12219.5348 5063.0625 259.7207 -113300.9461 1147.8946 2.1050 0.0000 35047.1992 -53145.0411 307.0618 -88192.2404 -52963.5812 309.0424 -12213.4903 -73.8585 455619.8412 -30.1481 -28.8753 SMD 3538200 -18.6942 -10.4481 -30.0363 0 -0 2.2448 PRESSURE: 3538200 -11272.3 -23.3556 -297.977 -23.3556 -11417.3 -119.766 -289.516 -134.053 -12984.5 GPRESSURE: 3538200 788.514 166.33 -169.691 -17.9586 451.629 -161.671 4.13321 73.1636 -946.873 PRESSAVG: 3538200 726.651 52.8675 39.9951 52.8675 353.431 -73.8019 48.8519 -89.9361 -1164.71 GPRESSAVG: 3538200 726.614 75.8167 40.8407 56.1781 358.218 -72.7558 54.604 -101.063 -1172.56 ENERGY: 3538200 6387.7922 12246.0939 4987.9742 263.8516 -113485.7158 1207.8663 2.6264 0.0000 35227.4603 -53162.0509 308.6411 -88389.5113 -52975.5329 309.5802 -11891.3805 97.7565 455371.7077 -28.2110 -29.2431 SMD 3538300 -18.8446 -10.4591 -29.8242 0 0 -12.5603 PRESSURE: 3538300 -11621.8 -445.452 215.336 -445.452 -12293.2 190.176 231.351 169.525 -13939.3 GPRESSURE: 3538300 224.418 -217.813 109.599 -192.177 -228.795 369.585 386.102 297.301 -1803.47 PRESSAVG: 3538300 745.574 -20.1506 41.1466 -20.1506 293.192 -151.969 51.9737 -167.951 -1062.72 GPRESSAVG: 3538300 745.933 -34.8153 38.7554 -9.16761 292.197 -134.355 56.717 -165.751 -1054.2 ENERGY: 3538300 6438.6259 12187.6640 5083.9172 257.0926 -113138.7588 873.1748 3.8726 0.0000 35196.4936 -53097.9182 308.3698 -88294.4118 -52910.2842 309.1576 -12618.1226 -602.6140 456933.6583 -7.9855 -5.3584 SMD 3538400 -18.23 -10.3345 -29.8719 0 0 -9.31999 PRESSURE: 3538400 -11286.5 -284.903 145.284 -284.903 -11784.2 -235.636 152.492 -252.149 -12753.7 GPRESSURE: 3538400 837.827 -271.6 123.436 -143.33 403.692 -20.4613 170.286 -7.3963 -756.442 PRESSAVG: 3538400 693.374 7.10314 55.1452 7.10314 324.658 -29.2079 67.7642 -50.7106 -1046.56 GPRESSAVG: 3538400 699.254 4.17431 47.8997 -3.70205 328.689 -43.3141 61.6058 -45.2971 -1045.66 ENERGY: 3538400 6333.8316 12225.5479 5055.2743 241.9912 -113322.9850 1177.6237 2.9581 0.0000 35158.5570 -53127.2012 308.0374 -88285.7582 -52942.8909 308.7015 -11941.4639 161.6922 455674.0825 -9.5102 -5.9059 SMD 3538500 -18.235 -9.98488 -29.7099 0 0 -20.644 PRESSURE: 3538500 -11834.8 76.6418 -516.019 76.6418 -12177 -61.1656 -516.448 -68.2636 -13493.2 GPRESSURE: 3538500 683.225 -106.326 -389.967 41.7172 405.772 -135.818 -259.909 -46.5263 -1343.09 PRESSAVG: 3538500 690.932 46.2694 -105.184 46.2694 456.451 -101.483 -99.5445 -114.56 -1077.77 GPRESSAVG: 3538500 690.353 52.3226 -98.0729 37.3646 460.558 -92.8828 -103.989 -118.16 -1080.5 ENERGY: 3538500 6319.4108 12157.4150 5056.4890 249.9641 -113358.5655 1152.4792 1.5101 0.0000 35367.1011 -53054.1961 309.8645 -88421.2972 -52865.3775 308.9292 -12501.6920 -84.6963 455167.5108 23.2051 23.4705 SMD 3538600 -18.1315 -10.0225 -30.0226 0 -0 1.01619 PRESSURE: 3538600 -10976.3 47.9031 -440.276 47.9031 -11567.3 -422.521 -445.495 -426.112 -13259.5 GPRESSURE: 3538600 1291.32 -125.671 -223.996 130.914 876.722 -409.145 -297.873 -120.33 -1131.26 PRESSAVG: 3538600 606.133 -50.0144 -6.49093 -50.0144 472.086 -78.0902 -7.85371 -83.2005 -1166.66 GPRESSAVG: 3538600 592.384 -63.9133 7.82523 -36.411 471.344 -72.5029 0.507386 -89.8773 -1157.69 ENERGY: 3538600 6428.5289 12394.2959 5022.9177 249.8808 -113654.9802 1528.4651 2.0163 0.0000 34976.2580 -53052.6174 306.4402 -88028.8754 -52867.5363 309.3208 -11934.3704 345.5940 455269.7944 -29.4808 -31.3192 SMD 3538700 -17.7767 -10.0315 -30.2121 0 -0 14.1135 PRESSURE: 3538700 -11736.5 -51.4448 -399.199 -51.4448 -12032.6 -141.949 -387.152 -141.377 -13526.6 GPRESSURE: 3538700 342.046 144.128 -251.109 -7.81649 257.113 -185.223 -185.154 -183.382 -1549.53 PRESSAVG: 3538700 579.482 -87.5128 -13.0884 -87.5128 390.958 -16.5648 -8.22074 -16.1251 -984.003 GPRESSAVG: 3538700 582.685 -82.2406 -18.6405 -91.7659 386.578 -26.1803 -5.86135 -9.7516 -993.915 ENERGY: 3538700 6386.0009 12180.0854 5040.9340 255.4046 -113338.9228 1090.8058 1.7528 0.0000 35342.8424 -53041.0969 309.6520 -88383.9392 -52855.0074 309.0530 -12431.8996 -316.7911 457133.3467 -4.5206 -8.2173 SMD 3538800 -17.1611 -9.91409 -30.116 0 -0 7.36538 PRESSURE: 3538800 -11731.3 84.692 -63.1489 84.692 -11657.9 -60.6759 -62.8291 -70.401 -13219.2 GPRESSURE: 3538800 282.975 52.9338 121.487 -20.9589 511.344 -94.6734 -107.936 -189.223 -1120.78 PRESSAVG: 3538800 572.243 -46.8934 -111.57 -46.8934 462.856 11.3224 -107.208 7.907 -1036.87 GPRESSAVG: 3538800 585.467 -46.7089 -110.625 -52.9798 464.742 4.14101 -106.538 16.2469 -1039.82 ENERGY: 3538800 6400.5963 12223.1391 5055.9144 251.2373 -113737.0841 1308.1464 1.3544 0.0000 35355.1372 -53141.5590 309.7597 -88496.6963 -52952.7891 309.6005 -12202.7964 -108.8201 455108.4452 -0.5897 3.4643 SMD 3538900 -17.5331 -10.0865 -30.4389 0 -0 29.7281 PRESSURE: 3538900 -11555.5 125.817 77.0936 125.817 -11703 259.311 61.9199 239.991 -12881.9 GPRESSURE: 3538900 626.952 132.797 126.026 132.254 577.145 75.5749 -80.5729 20.6624 -738.79 PRESSAVG: 3538900 672.633 -17.7383 -85.5764 -17.7383 463.499 -53.7585 -93.9838 -68.9968 -1100.33 GPRESSAVG: 3538900 661.023 -12.4396 -92.3812 -15.9236 472.314 -52.8918 -99.4064 -75.3454 -1097.25 ENERGY: 3538900 6365.5820 12238.7241 5001.3260 255.3684 -113461.8666 1210.2318 2.4631 0.0000 35181.7498 -53206.4214 308.2406 -88388.1712 -53020.7099 308.8182 -12046.8114 155.1021 454658.2579 11.9323 12.0299 SMD 3539000 -17.9771 -9.90441 -30.2112 0 -0 13.8434 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3539000 -12029.1 -110.926 -53.7402 -110.926 -12022.7 -58.7827 -45.6658 -76.0988 -13483.2 GPRESSURE: 3539000 367.272 110.31 -204.166 25.9929 230.764 -150.176 -79.4622 -248.927 -1230.55 PRESSAVG: 3539000 594.145 -1.74045 -26.4124 -1.74045 453.525 -100.803 -30.3017 -119.62 -1113.37 GPRESSAVG: 3539000 606.307 -7.81573 -25.0305 -3.83558 442.369 -100.487 -29.0207 -112.76 -1122.18 TIMING: 3539000 CPU: 82366.2, 0.0234692/step Wall: 82366.2, 0.0234692/step, 16.0438 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3539000 6343.2783 12191.7686 4980.8634 256.1417 -113275.7432 1208.1445 1.5297 0.0000 35083.1219 -53210.8950 307.3765 -88294.0170 -53017.8900 308.6393 -12511.6602 -210.8376 455715.3686 -21.8982 -24.5002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3539000 WRITING COORDINATES TO DCD FILE AT STEP 3539000 WRITING COORDINATES TO RESTART FILE AT STEP 3539000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3539000 FINISHED WRITING RESTART VELOCITIES SMD 3539100 -18.7031 -9.80555 -30.1323 0 -0 8.28914 PRESSURE: 3539100 -12456.6 -84.9271 -0.707056 -84.9271 -11728.3 259.056 3.06608 253.301 -13386.3 GPRESSURE: 3539100 162.701 -32.5051 -9.10168 -12.0494 169.058 300.919 138.353 -9.11341 -1528.09 PRESSAVG: 3539100 521.081 28.6353 25.7629 28.6353 570.051 15.3656 33.3839 3.23227 -1043.12 GPRESSAVG: 3539100 508.882 25.5248 30.4566 34.4209 569.734 21.2828 37.0886 2.87569 -1031.87 ENERGY: 3539100 6345.6921 12190.6398 5045.5036 242.0395 -113028.8956 896.0492 0.9077 0.0000 35153.8260 -53154.2376 307.9960 -88308.0636 -52965.2007 307.9934 -12523.7522 -398.7779 455975.4377 16.0032 15.5832 SMD 3539200 -18.7354 -9.75685 -30.1356 0 -0 8.45097 PRESSURE: 3539200 -12145.9 110.905 -81.9251 110.905 -11537.8 33.5897 -84.4952 33.3442 -13123.3 GPRESSURE: 3539200 535.361 213.313 72.7437 158.499 547.778 176.033 -32.74 50.3089 -1189.95 PRESSAVG: 3539200 539.247 51.3943 16.9441 51.3943 532.212 3.56087 16.0411 0.632473 -1033.33 GPRESSAVG: 3539200 553.804 49.7053 9.82991 44.3178 529.305 7.58796 15.4898 -1.13694 -1030.43 ENERGY: 3539200 6355.7056 12159.7674 5027.9548 230.4455 -113470.5955 1435.2713 0.8188 0.0000 35190.0863 -53070.5458 308.3137 -88260.6321 -52883.1130 308.4107 -12269.0089 -35.6025 455402.9078 12.7082 17.5600 SMD 3539300 -18.5494 -9.62509 -29.9987 0 0 -1.1356 PRESSURE: 3539300 -11883.4 110.742 -71.0588 110.742 -11751.3 -12.2087 -72.7412 -12.8208 -13076.2 GPRESSURE: 3539300 540.181 95.6143 51.3376 133.319 494.202 -36.0262 37.2729 48.4348 -778.909 PRESSAVG: 3539300 523.479 6.22328 119.781 6.22328 448.744 -36.804 116.566 -35.2938 -955.447 GPRESSAVG: 3539300 509.034 10.3014 119.367 15.8924 453.162 -37.4867 111.225 -39.2638 -959.401 ENERGY: 3539300 6419.0439 12267.2637 4993.2654 243.1468 -113180.1328 1130.7061 1.2514 0.0000 35100.1928 -53025.2627 307.5261 -88125.4555 -52838.1136 308.7592 -12236.9554 85.1579 456166.1370 5.5921 0.9317 SMD 3539400 -18.2174 -9.4829 -29.7883 0 0 -15.8214 PRESSURE: 3539400 -11302.6 -58.8253 -166.283 -58.8253 -12583.1 120.102 -171.587 121.793 -13066.3 GPRESSURE: 3539400 861.758 -249.518 -267.215 -145.614 56.3632 258.814 -288.227 82.1014 -983.672 PRESSAVG: 3539400 651.591 29.2068 21.57 29.2068 405.733 -17.6823 16.0187 -18.7692 -1088.89 GPRESSAVG: 3539400 649.166 19.4991 19.7443 23.0248 409.34 -14.29 16.0946 -25.4539 -1089.05 ENERGY: 3539400 6393.2061 12125.9597 5022.2714 247.4676 -113337.2462 1153.8864 1.3801 0.0000 35399.8565 -52993.2183 310.1515 -88393.0747 -52802.1855 309.3754 -12317.3483 -21.8505 456025.0647 -10.5220 -10.1824 SMD 3539500 -18.1663 -9.69121 -30.1372 0 -0 8.35153 PRESSURE: 3539500 -11263.5 -106.519 167.014 -106.519 -11485.7 -319.177 167.581 -318.524 -13142.3 GPRESSURE: 3539500 800.419 40.6033 223.055 -86.4848 652.221 91.1902 107.465 -330.144 -1044.2 PRESSAVG: 3539500 700.214 19.3722 69.6587 19.3722 353.744 -42.013 66.3797 -44.1838 -1024.66 GPRESSAVG: 3539500 698.986 31.8646 76.9668 20.1721 352.727 -54.5417 63.5969 -44.3699 -1029.35 ENERGY: 3539500 6410.9881 12146.1062 5021.6767 232.2139 -113310.5098 1158.8241 0.9195 0.0000 35369.9199 -52969.8613 309.8892 -88339.7812 -52779.7482 308.7450 -11963.8420 136.1484 454873.0351 9.7668 7.4541 SMD 3539600 -18.3007 -9.71827 -29.864 0 0 -10.702 PRESSURE: 3539600 -11057.7 299.48 160.136 299.48 -10888.4 -214.599 157.259 -211.807 -12824.1 GPRESSURE: 3539600 963.425 184.273 165.825 80.9777 1288.44 -149.883 216.963 -75.687 -491.82 PRESSAVG: 3539600 569.464 -7.00866 56.3953 -7.00866 468.066 -38.3296 56.5963 -36.0897 -1075.87 GPRESSAVG: 3539600 581.938 -0.591706 48.2887 -11.1852 462.001 -28.6906 63.422 -34.4955 -1075.54 ENERGY: 3539600 6419.8410 12283.8183 4990.6077 252.2404 -113644.0133 1732.2523 0.8610 0.0000 35014.0062 -52950.3866 306.7709 -87964.3927 -52773.1739 308.7813 -11590.0821 586.6806 453770.5361 -12.7788 -10.5351 SMD 3539700 -18.487 -9.69446 -29.8968 0 0 -8.49211 PRESSURE: 3539700 -11541.8 103.699 133.476 103.699 -11481.4 -54.4305 125.758 -48.6188 -13396.4 GPRESSURE: 3539700 574.911 -20.3395 161.816 -198.793 547.027 35.5503 176.575 -118.603 -1373.33 PRESSAVG: 3539700 660.128 82.5081 44.4724 82.5081 385.915 -116.309 41.4447 -114.535 -1060.51 GPRESSAVG: 3539700 656.628 64.1292 51.2859 81.6092 378.627 -124.468 48.991 -115.21 -1056.84 ENERGY: 3539700 6467.4565 12186.3581 5032.8453 267.4601 -113151.2518 921.3217 2.1929 0.0000 35298.2201 -52975.3973 309.2611 -88273.6174 -52793.6201 309.8759 -12139.8701 -83.7988 455549.8343 -4.8235 -7.1946 SMD 3539800 -19.0473 -9.77326 -29.8442 0 0 -12.2146 PRESSURE: 3539800 -10637.4 157.61 349.308 157.61 -11242.6 -13.2641 349.565 -7.56518 -12205.8 GPRESSURE: 3539800 1677.61 27.6091 39.0783 41.1097 702.419 49.7018 184.56 162.6 -385.295 PRESSAVG: 3539800 696.452 -15.5604 165.047 -15.5604 492.586 5.28754 165.248 12.8496 -1123.96 GPRESSAVG: 3539800 699.812 -3.75477 157.958 -14.0355 502.686 6.00358 156.123 1.74104 -1127.89 ENERGY: 3539800 6334.1613 12152.6658 5039.1568 258.1690 -113849.3190 1564.1299 1.8796 0.0000 35497.9066 -53001.2500 311.0106 -88499.1566 -52810.0030 308.8397 -11361.9239 664.9125 454253.6193 21.6913 24.8706 SMD 3539900 -18.648 -9.81968 -29.6185 0 0 -27.9646 PRESSURE: 3539900 -12059.9 -8.45884 252.833 -8.45884 -11808.9 184.752 264.363 190.378 -13212.8 GPRESSURE: 3539900 297.78 134.705 223.866 -1.45213 53.2968 68.4349 81.4606 106.33 -1309.01 PRESSAVG: 3539900 651.691 2.4413 218.189 2.4413 343.512 -21.4867 225.376 -16.4711 -1030.06 GPRESSAVG: 3539900 655.268 0.774736 229.312 6.64677 344 -30.7281 226.42 0.703473 -1021.59 ENERGY: 3539900 6441.7361 12143.2152 4965.5928 258.6484 -113519.8556 1190.5740 2.9309 0.0000 35493.7194 -53023.4389 310.9739 -88517.1582 -52833.3677 310.1489 -12360.5353 -319.3099 455264.3752 -11.6184 -7.4407 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3540000 -17.8583 -9.82276 -29.9077 0 0 -7.94472 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3540000 -11191 229.728 -102.153 229.728 -11893.8 57.765 -93.8809 59.276 -12683.1 GPRESSURE: 3540000 969.456 71.2783 -107.221 142.791 643.584 -3.24968 -121.695 -57.3817 -636.096 PRESSAVG: 3540000 580.772 -38.9892 201.279 -38.9892 559.144 79.5616 209.711 82.16 -1092.36 GPRESSAVG: 3540000 574.504 -32.5035 199.277 -33.0222 564.362 94.1952 200.942 64.2962 -1092.25 TIMING: 3540000 CPU: 82389.5, 0.0233318/step Wall: 82389.5, 0.0233318/step, 15.9434 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540000 6350.4423 12288.9179 4984.4157 239.5150 -113096.4679 1115.7088 1.9694 0.0000 35206.1704 -52909.3283 308.4546 -88115.4987 -52726.7040 308.8656 -11922.6188 325.6480 454778.8242 15.8508 15.5381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3540000 WRITING COORDINATES TO DCD FILE AT STEP 3540000 WRITING COORDINATES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART VELOCITIES SMD 3540100 -18.0916 -9.45748 -30.0216 0 0 -0.0988073 PRESSURE: 3540100 -11789.9 -62.0181 715.285 -62.0181 -12427.7 348.499 725.173 351.438 -13327.1 GPRESSURE: 3540100 532.872 26.7383 515.447 -49.8228 275.356 284.007 332.343 277.291 -1035.91 PRESSAVG: 3540100 617.416 7.5462 140.848 7.5462 410.907 34.6999 145.875 35.9323 -1003.98 GPRESSAVG: 3540100 620.873 15.9186 135.955 -2.68222 408.828 31.5189 149.699 44.7382 -1011.58 ENERGY: 3540100 6395.5297 12328.3303 5004.3037 273.8668 -113050.3721 1032.8223 1.6350 0.0000 35148.9402 -52864.9440 307.9532 -88013.8842 -52680.8265 309.2843 -12514.9002 -75.8945 455773.2060 8.1137 6.0391 SMD 3540200 -18.474 -9.64054 -30.1058 0 -0 5.68082 PRESSURE: 3540200 -11566.5 -55.9498 59.251 -55.9498 -11848.7 -142.073 70.1315 -144.297 -13229.9 GPRESSURE: 3540200 1026.64 -22.2968 32.029 87.7107 208.65 -188.464 108.847 -91.3081 -1072.64 PRESSAVG: 3540200 686.879 -34.6492 112.849 -34.6492 463.575 71.2027 123.908 70.4894 -1142.79 GPRESSAVG: 3540200 680.763 -43.5996 116.539 -30.6755 462.47 62.842 129.506 67.4032 -1139.44 ENERGY: 3540200 6444.6010 12291.4391 5039.1975 261.3124 -113091.9142 970.6355 2.3769 0.0000 35225.9462 -52856.4057 308.6278 -88082.3519 -52674.4560 309.7045 -12215.0232 54.2173 456455.7794 2.5534 1.2635 LDB: ============= START OF LOAD BALANCING ============== 82438.6 LDB: ============== END OF LOAD BALANCING =============== 82438.6 SMD 3540300 -18.3362 -9.75328 -30.0865 0 -0 4.2706 PRESSURE: 3540300 -11427.3 -160.957 311.079 -160.957 -11774.4 -13.9489 326.475 -22.5719 -13261.6 GPRESSURE: 3540300 929.809 -90.0986 346.999 -10.533 491.93 94.4995 152.06 29.7971 -1200.73 PRESSAVG: 3540300 669.011 -32.9649 117.735 -32.9649 369.182 52.6888 128.279 49.9789 -1002.43 GPRESSAVG: 3540300 670.022 -40.1302 115.445 -33.2052 371.532 62.857 135.602 53.9728 -1001.57 ENERGY: 3540300 6435.4380 12345.7783 5019.5425 248.1866 -113478.3441 1354.5330 3.1729 0.0000 35161.1924 -52910.5004 308.0605 -88071.6927 -52725.7185 308.9972 -12154.4113 73.6709 456305.2520 11.9202 13.3266 LDB: ============= START OF LOAD BALANCING ============== 82440.9 LDB: TIME 82440.9 LOAD: AVG 1.54209 MAX 1.60482 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25914 LDB: TIME 82440.9 LOAD: AVG 1.54209 MAX 1.60482 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25914 LDB: ============== END OF LOAD BALANCING =============== 82440.9 SMD 3540400 -18.5706 -9.42851 -30.2958 0 -0 18.7464 PRESSURE: 3540400 -11930.8 41.6834 155.702 41.6834 -12276 -108.494 167.873 -111.299 -13387.6 GPRESSURE: 3540400 493.578 257.489 158.637 328.941 132.895 -161.636 87.1258 -143.614 -1234.92 PRESSAVG: 3540400 649.678 -24.1533 77.0255 -24.1533 459.18 120.801 92.5479 117.733 -1136.09 GPRESSAVG: 3540400 650.363 -21.5664 82.4885 -15.1098 454.081 115.961 77.3061 115.165 -1139.8 ENERGY: 3540400 6403.0564 12243.8979 5033.5244 272.8607 -113123.0669 1142.6417 1.7529 0.0000 35186.2854 -52839.0476 308.2803 -88025.3331 -52652.6159 309.1799 -12531.4761 -202.8160 458022.4340 -9.0769 -11.7845 SMD 3540500 -18.7347 -9.47774 -29.8545 0 0 -11.9817 PRESSURE: 3540500 -11209.3 -127.769 202.681 -127.769 -11756.1 5.31102 219.687 -9.51112 -12972.9 GPRESSURE: 3540500 829.996 -55.225 55.6623 87.2217 596.294 -97.2956 135.501 10.2708 -1096.36 PRESSAVG: 3540500 677.971 -8.87847 208.81 -8.87847 362.985 12.1755 222.84 1.81631 -1135.62 GPRESSAVG: 3540500 676.596 -13.1653 207.63 -15.6053 369.786 10.659 225.017 14.2482 -1137.2 ENERGY: 3540500 6414.8472 12361.4988 4998.0759 265.9536 -113277.2010 1232.1483 2.0714 0.0000 35231.8139 -52770.7920 308.6792 -88002.6058 -52586.8790 309.3199 -11979.4557 109.9771 456734.5023 -31.5538 -30.2741 SMD 3540600 -18.5297 -9.68305 -29.9405 0 0 -6.07691 PRESSURE: 3540600 -12394.9 79.8299 -211.389 79.8299 -12022.9 -42.9898 -190.466 -56.4203 -13078.4 GPRESSURE: 3540600 46.1633 129.45 -63.4058 140.798 129.909 -123.86 -238.729 22.7696 -1222.42 PRESSAVG: 3540600 587.864 9.5499 133.723 9.5499 439.87 -19.0533 153.966 -33.5005 -1057.78 GPRESSAVG: 3540600 578.117 18.6526 128.935 5.67753 437.221 -11.0079 157.556 -32.723 -1052.2 ENERGY: 3540600 6453.4871 12250.1228 4944.0496 243.1349 -113283.3137 1229.6343 2.1800 0.0000 35207.5637 -52953.1412 308.4668 -88160.7050 -52768.5221 309.3603 -12498.7626 -348.7816 456466.0268 -10.0150 -12.2866 SMD 3540700 -18.1223 -9.70979 -30.0342 0 -0 0.35815 PRESSURE: 3540700 -11181.6 -122.763 -27.8036 -122.763 -11887.9 -249.789 -9.52151 -253.686 -12847.4 GPRESSURE: 3540700 810.21 -147.229 95.5924 -40.5068 438.31 -322.933 357.745 -263.686 -1071.39 PRESSAVG: 3540700 675.797 -13.5657 10.7642 -13.5657 366.662 -58.6982 31.9884 -64.5308 -1103.13 GPRESSAVG: 3540700 677.075 -23.8227 13.9149 0.0859809 376.305 -50.6233 25.8401 -60.8871 -1106.35 ENERGY: 3540700 6375.6070 12287.8227 5029.5991 237.6473 -113306.0720 1161.5710 2.6655 0.0000 35145.5371 -53065.6223 307.9233 -88211.1595 -52872.4347 308.7097 -11972.3170 59.0429 456529.3341 -20.2240 -17.6560 SMD 3540800 -18.218 -9.89685 -29.8595 0 0 -11.844 PRESSURE: 3540800 -10931.3 113.319 1.62775 113.319 -11740.2 -91.2917 13.8003 -97.0824 -13179.9 GPRESSURE: 3540800 982.341 -9.85358 -13.6161 120.377 442.095 -175.752 68.1072 -177.224 -1288.43 PRESSAVG: 3540800 719.372 43.5758 32.6669 43.5758 386.318 101.176 47.7704 95.3666 -1052.63 GPRESSAVG: 3540800 725.78 46.629 33.5348 37.8507 374.514 93.5564 51.2092 88.0965 -1046.64 ENERGY: 3540800 6290.0483 12113.5600 5008.1507 230.9469 -113064.9488 1034.4714 2.8508 0.0000 35319.6601 -53065.2606 309.4489 -88384.9207 -52872.4346 308.6763 -11950.4874 45.3337 456273.3793 17.6860 17.8852 SMD 3540900 -18.3068 -10.0011 -30.0882 0 -0 3.97568 PRESSURE: 3540900 -11895.7 391.527 61.8157 391.527 -11655 209.634 72.2971 194.097 -13253.6 GPRESSURE: 3540900 397.261 282.575 -50.8692 331.874 406.843 83.251 13.427 204.352 -1087.75 PRESSAVG: 3540900 758.755 119.972 -23.8974 119.972 472.638 -11.0261 -11.192 -18.7937 -1070.98 GPRESSAVG: 3540900 760.159 134.22 -16.6706 102.381 468.579 -6.23941 -17.5978 -16.8701 -1066.08 ENERGY: 3540900 6312.4639 12280.7345 4960.1863 262.9346 -113543.2318 1330.0759 3.0251 0.0000 35321.1733 -53072.6382 309.4622 -88393.8115 -52877.6315 309.0185 -12268.1126 -94.5500 455478.1299 53.4702 54.2195 SMD 3541000 -18.2105 -9.79522 -30.0899 0 -0 4.02522 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3541000 -11632.8 167.018 89.5885 167.018 -11252.6 47.1249 98.5674 34.8678 -12998.9 GPRESSURE: 3541000 844.353 43.8092 54.567 109.996 951.318 -0.243122 70.5003 -98.1848 -712.209 PRESSAVG: 3541000 693.471 128.179 30.2985 128.179 456.467 2.90066 41.1753 -8.24923 -1217.93 GPRESSAVG: 3541000 700.901 119.673 17.5004 138.082 457.683 1.45942 47.2716 -10.7915 -1218.25 TIMING: 3541000 CPU: 82412.9, 0.0233477/step Wall: 82412.9, 0.0233477/step, 15.9478 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3541000 6357.4580 12169.7510 5045.2324 228.7665 -113480.8534 1415.3457 3.6439 0.0000 35155.6368 -53105.0192 308.0118 -88260.6560 -52922.0611 308.7814 -11961.4350 361.1539 455363.1153 -22.6640 -19.8881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3541000 WRITING COORDINATES TO DCD FILE AT STEP 3541000 WRITING COORDINATES TO RESTART FILE AT STEP 3541000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3541000 FINISHED WRITING RESTART VELOCITIES SMD 3541100 -18.3684 -9.56104 -29.9641 0 0 -4.78501 PRESSURE: 3541100 -12070.8 537.55 -39.8481 537.55 -12630.7 342.944 -27.8054 344.05 -13359.7 GPRESSURE: 3541100 335.362 425.053 5.32863 423.617 -222.038 438.432 60.0155 263.441 -1128.05 PRESSAVG: 3541100 644.853 114.918 63.9135 114.918 343.463 63.7868 71.5187 58.5233 -988.999 GPRESSAVG: 3541100 643.913 113.287 66.6775 113.864 353.051 51.4523 73.6082 59.3657 -997.184 ENERGY: 3541100 6335.0799 12206.3068 5002.3445 255.0880 -113204.6788 1235.7270 3.5507 0.0000 35121.9739 -53044.6080 307.7169 -88166.5819 -52871.7025 307.7939 -12687.0570 -338.2419 456702.5369 -0.2278 -0.0732 SMD 3541200 -18.8348 -9.70595 -30.1298 0 -0 6.65943 PRESSURE: 3541200 -11837.4 337.994 -15.2438 337.994 -12315.2 161.78 -28.489 164.888 -13346.5 GPRESSURE: 3541200 311.771 209.701 -62.8938 209.275 40.5032 264.673 -40.0258 363.19 -1249 PRESSAVG: 3541200 612.429 168.123 -37.8755 168.123 347.479 107.177 -37.8518 111.416 -996.824 GPRESSAVG: 3541200 605.361 169.792 -34.1206 174.163 348.141 111.675 -33.9847 108.069 -1003.26 ENERGY: 3541200 6381.0949 12355.0700 4985.1540 244.5969 -113392.7597 1223.8331 1.8308 0.0000 35120.4251 -53080.7549 307.7033 -88201.1800 -52905.7924 308.0246 -12499.6777 -298.9087 456190.7139 -12.3054 -16.5856 SMD 3541300 -18.6442 -9.5137 -29.7175 0 0 -22.061 PRESSURE: 3541300 -11919.8 405.82 276.703 405.82 -11588 224.404 281.911 223.562 -13081.9 GPRESSURE: 3541300 622.127 149.667 279.667 197.658 587.592 4.24913 216.979 232.412 -931.897 PRESSAVG: 3541300 718.115 126.353 82.9757 126.353 377.192 92.9475 79.6431 93.6493 -1145.44 GPRESSAVG: 3541300 714.484 126.348 77.6947 121.202 371.531 100.699 83.2592 89.4016 -1136.67 ENERGY: 3541300 6413.1740 12271.2330 5033.1151 253.7391 -113504.4637 1436.9057 0.5223 0.0000 35018.0344 -53077.7401 306.8062 -88095.7745 -52906.5666 308.6340 -12196.5746 92.6075 455700.1081 -16.7109 -16.8848 SMD 3541400 -18.7742 -9.26045 -29.4414 0 0 -41.3104 PRESSURE: 3541400 -11998.3 -114.249 338.653 -114.249 -11683.8 84.6581 333.89 88.6516 -13127.7 GPRESSURE: 3541400 369.821 -129.078 303.384 20.6311 151.862 123.455 263.315 152.118 -934.669 PRESSAVG: 3541400 608.461 130.192 232.219 130.192 461.687 62.7215 230.228 63.8327 -1073.66 GPRESSAVG: 3541400 609.618 126.054 239.961 138.641 450.357 56.4153 225.512 80.5414 -1072.4 ENERGY: 3541400 6376.6041 12228.9406 5014.4431 262.0708 -113052.4322 1047.9687 0.5638 0.0000 35003.1582 -53118.6829 306.6759 -88121.8411 -52937.3556 308.3411 -12269.9179 -137.6618 456547.1387 -1.1700 -4.1426 SMD 3541500 -18.6276 -9.23046 -29.4471 0 0 -40.9831 PRESSURE: 3541500 -11130.3 -65.6749 185.708 -65.6749 -11246 188.011 181.795 181.281 -12427.8 GPRESSURE: 3541500 1025.66 1.64536 -56.0588 38.741 705.603 174.913 -22.5512 67.0315 -388.839 PRESSAVG: 3541500 637.661 -15.1971 166.978 -15.1971 387.405 164.699 162.833 158.351 -1063.47 GPRESSAVG: 3541500 639.939 -5.99635 161.416 -17.1567 394.369 159.981 164.495 150.892 -1076.02 ENERGY: 3541500 6301.6321 12225.8391 5007.2549 250.2501 -113629.5308 1483.0430 1.3709 0.0000 35140.6807 -53219.4600 307.8808 -88360.1407 -53035.8040 308.3553 -11601.3824 447.4756 454950.2017 -12.8001 -13.9027 SMD 3541600 -18.7919 -9.3464 -29.9555 0 0 -5.72855 PRESSURE: 3541600 -11538.8 -172.935 257.114 -172.935 -11962 -19.5356 254.292 -25.6121 -13218 GPRESSURE: 3541600 648.106 31.0581 106.342 -54.4509 326.515 -130.221 173.901 -16.4858 -1204.64 PRESSAVG: 3541600 735.903 -51.7323 205.51 -51.7323 389.206 21.8174 203.824 13.6693 -1083.71 GPRESSAVG: 3541600 738.954 -41.9055 196.378 -63.1701 394.501 29.1678 199.989 9.78043 -1075.73 ENERGY: 3541600 6304.6982 12182.1543 4994.9200 246.6275 -113251.1701 1124.4617 0.8781 0.0000 35126.9929 -53270.4372 307.7609 -88397.4302 -53087.5710 307.5375 -12239.6215 -76.6738 455123.4025 13.7989 19.2405 SMD 3541700 -18.9359 -9.75039 -30.1521 0 -0 7.85869 PRESSURE: 3541700 -11399 -51.6765 244.09 -51.6765 -11787 -94.0025 232.489 -94.6565 -13184.8 GPRESSURE: 3541700 1028.8 167.437 148.939 187.421 586.351 -126.018 217.9 33.4996 -1199.03 PRESSAVG: 3541700 680.456 65.3443 258.676 65.3443 410.014 22.042 251.493 21.581 -1059.79 GPRESSAVG: 3541700 682.395 48.5103 268.099 67.0065 402.63 11.7546 247.954 23.9423 -1055.43 ENERGY: 3541700 6302.9405 12331.3751 4977.5934 254.5005 -113237.0863 1148.0637 1.3081 0.0000 34948.8770 -53272.4281 306.2003 -88221.3050 -53087.5375 307.2518 -12123.6235 138.7074 455221.7211 10.2277 9.8648 SMD 3541800 -18.3233 -9.54396 -30.0023 0 0 -2.616 PRESSURE: 3541800 -11260.9 -41.3443 126.458 -41.3443 -11780.8 -195.735 103.994 -206.939 -12726.6 GPRESSURE: 3541800 1122.85 43.0891 13.5746 58.4573 746.864 -32.5797 123.073 -188.879 -725.645 PRESSAVG: 3541800 710.118 -28.5454 173.987 -28.5454 405.001 -46.2647 155.237 -55.8584 -1076.81 GPRESSAVG: 3541800 700.4 -25.2415 175.367 -17.9966 407.538 -41.5946 161.514 -61.9961 -1073.69 ENERGY: 3541800 6330.2883 12188.1399 5087.1223 249.1588 -113428.3576 1289.1096 1.2094 0.0000 35010.2883 -53273.0410 306.7384 -88283.3293 -53090.9872 307.8884 -11922.7722 381.3554 454215.7422 12.7701 11.4158 SMD 3541900 -18.7913 -9.04007 -30.0853 0 -0 3.07614 PRESSURE: 3541900 -11147.2 263.302 546.914 263.302 -11974.8 -174.176 535.352 -191.087 -13396.3 GPRESSURE: 3541900 863.13 186.713 271.528 208.844 119.226 -185.43 205.689 -289.668 -1233.32 PRESSAVG: 3541900 734.327 57.8193 193.839 57.8193 313.772 -76.9739 176.297 -91.7731 -1059.44 GPRESSAVG: 3541900 735.578 51.5763 185.302 54.5561 305.353 -75.161 178.667 -91.6214 -1059.01 ENERGY: 3541900 6236.0358 12307.1441 5098.5293 241.4295 -113306.6993 1126.5245 0.7813 0.0000 34952.2716 -53343.9834 306.2301 -88296.2549 -53151.1930 307.8657 -12172.7753 -83.6540 454602.8172 -3.7788 -6.0271 SMD 3542000 -18.8174 -8.77291 -29.8596 0 0 -12.6719 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3542000 -11430.4 -164.492 661.114 -164.492 -11917.3 242.494 657.395 221.657 -13213.7 GPRESSURE: 3542000 811.24 -113.904 474.546 -182.691 223.522 97.4597 393.187 85.1105 -1176.93 PRESSAVG: 3542000 791.052 5.89279 208.099 5.89279 347.632 -49.7096 194.827 -66.4662 -1096.99 GPRESSAVG: 3542000 792.002 10.2883 207.421 0.721135 352.919 -57.8197 185.468 -58.2472 -1102.94 TIMING: 3542000 CPU: 82436.2, 0.0232984/step Wall: 82436.2, 0.0232984/step, 15.9076 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3542000 6415.6460 12189.9737 5082.7251 261.4441 -113297.8744 1012.5210 1.7076 0.0000 35137.3267 -53196.5304 307.8514 -88333.8571 -53012.0832 307.5757 -12187.1081 -47.3907 455554.4975 13.8992 13.9925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3542000 WRITING COORDINATES TO DCD FILE AT STEP 3542000 WRITING COORDINATES TO RESTART FILE AT STEP 3542000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3542000 FINISHED WRITING RESTART VELOCITIES SMD 3542100 -18.2782 -9.00611 -29.3811 0 0 -45.9901 PRESSURE: 3542100 -11444.3 105.935 86.0934 105.935 -12097.5 -44.6938 95.4337 -56.4676 -13238.8 GPRESSURE: 3542100 531.994 -17.2397 125.443 -0.61018 71.8721 -135.684 223.928 -177.364 -1436.72 PRESSAVG: 3542100 676.582 30.4607 234.782 30.4607 286.915 -20.5103 236.282 -38.4272 -979.709 GPRESSAVG: 3542100 666.474 29.7718 237.297 22.293 294.91 -17.478 257.019 -42.7919 -982.987 ENERGY: 3542100 6287.4123 12355.7058 5041.8405 243.3860 -113373.1856 1112.0952 0.5219 0.0000 35166.5036 -53165.7204 308.1070 -88332.2239 -52976.0652 308.3160 -12260.1983 -277.6185 456828.0881 -5.4043 -7.2011 SMD 3542200 -18.179 -9.38216 -29.7512 0 0 -20.3425 PRESSURE: 3542200 -11990.4 92.1045 572.167 92.1045 -11964.9 295.002 570.497 297.955 -12905.5 GPRESSURE: 3542200 438.98 77.8937 392.535 169.865 77.6545 165.19 397.009 163.861 -1001.6 PRESSAVG: 3542200 689.682 21.4559 272.102 21.4559 343.547 -2.5871 272.863 -6.23568 -1036.9 GPRESSAVG: 3542200 700.294 20.7955 267.348 37.461 346.755 8.03042 266.868 -5.46328 -1034.99 ENERGY: 3542200 6426.8454 12195.4498 5006.8135 245.5674 -113279.9542 1154.7159 0.5421 0.0000 35124.3607 -53125.6593 307.7378 -88250.0201 -52945.0932 309.1303 -12286.9462 -161.6552 457895.2216 -1.2223 4.0196 SMD 3542300 -18.6621 -9.17667 -30.0775 0 -0 2.2591 PRESSURE: 3542300 -11509.7 460.519 472.843 460.519 -12519.5 316.642 467.004 317.474 -13294.3 GPRESSURE: 3542300 913.223 273.913 314.005 393.327 -13.2953 106.703 284.181 29.5815 -1111.29 PRESSAVG: 3542300 706.165 57.1594 228.235 57.1594 304.887 -14.1531 223.953 -9.89777 -991.568 GPRESSAVG: 3542300 704.584 66.3512 233.933 53.0574 299.598 -24.8833 212.791 -11.1896 -986.303 ENERGY: 3542300 6331.3914 12291.8077 5022.7716 248.6639 -113438.3042 1293.2568 0.6058 0.0000 35163.3510 -53086.4560 308.0794 -88249.8070 -52902.6848 307.9926 -12441.1422 -70.4553 456099.3735 6.4946 5.9598 SMD 3542400 -18.276 -9.0968 -29.8439 0 0 -14.0444 PRESSURE: 3542400 -11475.9 484.031 277.159 484.031 -11883.5 149 271.706 150.545 -13326.7 GPRESSURE: 3542400 731.893 425.81 290.718 370.062 189.344 136.836 119.969 102.584 -1226.24 PRESSAVG: 3542400 658.458 162.856 247.264 162.856 345.673 49.5001 245.961 49.6189 -999.896 GPRESSAVG: 3542400 660.047 149.424 250.412 159.876 339.16 58.3422 246.995 47.5256 -1005.86 ENERGY: 3542400 6294.0848 12210.2819 5053.6668 266.6985 -113322.0919 1206.7678 0.9126 0.0000 35245.2710 -53044.4085 308.7971 -88289.6795 -52857.4010 309.0838 -12228.6935 -101.6679 455600.7249 1.4116 -2.2179 SMD 3542500 -18.3415 -9.05406 -29.5991 0 0 -31.1203 PRESSURE: 3542500 -11317.8 155.93 128.386 155.93 -11817.5 -113.806 138.642 -115.443 -13440.3 GPRESSURE: 3542500 569.535 214.204 38.7264 217.771 267.308 -52.2406 197.611 107.309 -1370.56 PRESSAVG: 3542500 781.803 22.8707 30.158 22.8707 383.883 -12.4296 33.1006 -14.6756 -1083.39 GPRESSAVG: 3542500 778.803 22.2275 31.1371 33.7059 389.395 -17.3064 39.4469 -6.47678 -1076.03 ENERGY: 3542500 6316.7113 12262.4379 5009.3952 254.2524 -113567.9856 1289.0926 1.5426 0.0000 35362.6856 -53071.8680 309.8259 -88434.5536 -52887.6342 309.5592 -12191.8778 -177.9065 455681.8327 27.4323 30.7230 SMD 3542600 -18.2001 -8.99021 -29.2118 0 0 -58.096 PRESSURE: 3542600 -11121.6 536.595 278.746 536.595 -11953.4 -314.14 278.804 -316.19 -12803.1 GPRESSURE: 3542600 1035.68 339.812 214.144 346.462 426.964 -150.493 201.16 -154.658 -670.396 PRESSAVG: 3542600 697.978 135.467 249.935 135.467 284.532 -76.448 257.093 -80.3164 -1060.15 GPRESSAVG: 3542600 704.844 137.684 238.256 127.59 285.281 -72.3367 265.301 -83.5727 -1058.11 ENERGY: 3542600 6354.8602 12302.1224 4985.6855 251.6076 -113432.7183 1241.0437 0.9111 0.0000 35320.9755 -52975.5121 309.4604 -88296.4876 -52790.6559 309.7272 -11959.3878 264.0833 455364.4842 -25.8803 -22.6610 SMD 3542700 -17.99 -8.60432 -29.1009 0 0 -65.8711 PRESSURE: 3542700 -11269.7 95.8485 405.845 95.8485 -12059.4 -72.4558 406.386 -67.7429 -13502.9 GPRESSURE: 3542700 878.103 -58.3248 558.754 36.6078 277.599 -19.5197 322.461 35.1067 -1230.8 PRESSAVG: 3542700 695.806 135.553 136.013 135.553 270.85 6.8935 140.364 6.63741 -946.782 GPRESSAVG: 3542700 691.94 140.158 148.804 129.213 263.448 6.74316 126.749 -7.01567 -954.914 ENERGY: 3542700 6350.6761 12328.6982 4988.3492 243.7181 -113241.3157 1104.6403 0.7791 0.0000 35270.0196 -52954.4352 309.0140 -88224.4548 -52769.7910 309.4751 -12277.3332 -25.0319 455181.2663 6.6247 0.1579 SMD 3542800 -18.1182 -8.75949 -29.4386 0 0 -42.4786 PRESSURE: 3542800 -11298.2 46.539 -52.6704 46.539 -12111.7 69.6392 -47.5239 72.7687 -13688.7 GPRESSURE: 3542800 831.01 -113.759 -76.5748 -40.7541 138.155 168.456 -67.7998 -168.315 -1436.41 PRESSAVG: 3542800 795.294 172.987 86.7668 172.987 220.472 30.5554 89.1802 35.9689 -1011.22 GPRESSAVG: 3542800 796.079 166.6 79.2189 182.104 222.952 30.3195 89.2385 42.6853 -1012.64 ENERGY: 3542800 6365.0509 12382.2705 5099.9030 247.5090 -113324.6241 1140.5466 0.9383 0.0000 35148.3131 -52940.0928 307.9477 -88088.4058 -52757.0373 309.4701 -12366.2006 -155.7475 455269.7606 1.5163 2.1288 SMD 3542900 -18.2598 -8.81769 -29.4551 0 0 -41.4037 PRESSURE: 3542900 -10992.2 -21.801 315.782 -21.801 -12024.7 163.044 307.848 178.937 -13348.1 GPRESSURE: 3542900 1180.15 -134.38 446.712 145.023 495.767 -26.189 308.832 161.297 -1116.48 PRESSAVG: 3542900 851.617 60.5293 126.567 60.5293 247.901 -26.8349 121.966 -17.0061 -1072.44 GPRESSAVG: 3542900 847.661 62.8968 134.933 57.6376 253.509 -26.4671 123.976 -9.95398 -1066.96 ENERGY: 3542900 6399.1784 12212.3551 4982.2029 255.1788 -113188.3760 1028.7446 2.0035 0.0000 35483.8681 -52824.8447 310.8876 -88308.7127 -52640.8725 309.5189 -12121.6713 186.4790 455366.9894 9.0250 11.4040 SMD 3543000 -18.539 -8.88846 -29.6972 0 0 -24.6482 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3543000 -11515.4 237.995 409.251 237.995 -12541.9 106.714 406.245 122.07 -13177.1 GPRESSURE: 3543000 844.918 222.316 372.358 247.831 20.6431 35.1415 247.508 -108.888 -928.998 PRESSAVG: 3543000 750.912 186.482 122.572 186.482 189.564 15.4651 119.184 30.7989 -953.631 GPRESSAVG: 3543000 750.502 196.751 117.943 176.732 186.122 7.22484 116.637 33.3994 -960.428 TIMING: 3543000 CPU: 82459.6, 0.0234269/step Wall: 82459.6, 0.0234269/step, 15.9889 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3543000 6372.7695 12443.2569 4968.4518 254.3649 -113277.2832 1099.0969 1.4362 0.0000 35252.4846 -52885.4225 308.8603 -88137.9072 -52698.3832 310.1893 -12411.4542 -21.1458 455651.2488 -4.3849 -7.9348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3543000 WRITING COORDINATES TO DCD FILE AT STEP 3543000 WRITING COORDINATES TO RESTART FILE AT STEP 3543000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3543000 FINISHED WRITING RESTART VELOCITIES SMD 3543100 -18.6645 -8.75448 -29.6342 0 0 -29.1009 PRESSURE: 3543100 -11110.2 637.614 283.195 637.614 -11581.4 108.708 275.577 125.515 -13436.3 GPRESSURE: 3543100 816.849 337.975 185.371 463.768 413.841 -238.184 -13.7455 -94.0548 -1149.37 PRESSAVG: 3543100 779.013 130.11 159.586 130.11 217.529 -49.8355 152.43 -35.3999 -1129.8 GPRESSAVG: 3543100 780.407 121.007 160.17 126.004 216.375 -43.4656 145.828 -40.2057 -1128.23 ENERGY: 3543100 6335.6825 12333.1156 5025.9533 257.9371 -113046.5811 967.7338 1.6945 0.0000 35172.1962 -52952.2682 308.1569 -88124.4644 -52759.5302 309.2412 -12042.6558 27.1053 455511.9881 -44.4188 -43.8158 SMD 3543200 -18.7369 -8.66079 -29.6189 0 0 -30.2312 PRESSURE: 3543200 -11567 -106.712 16.6482 -106.712 -11815.3 -8.27463 15.3342 -5.68685 -13603.1 GPRESSURE: 3543200 205.392 31.3075 71.0606 -53.6225 320.722 -156.405 76.761 -159.704 -1554.37 PRESSAVG: 3543200 683.569 27.7223 97.6879 27.7223 269.263 -83.5004 89.8294 -73.233 -899.198 GPRESSAVG: 3543200 684.444 24.7667 103.997 42.8579 265.339 -79.5261 91.7638 -81.3511 -893.756 ENERGY: 3543200 6413.2096 12331.0907 5039.9324 249.3737 -113033.5777 904.8172 2.1061 0.0000 35160.8158 -52932.2323 308.0572 -88093.0481 -52750.9336 308.9384 -12328.4332 -342.7535 455354.1831 17.8780 18.6758 SMD 3543300 -18.8717 -8.69455 -29.1141 0 0 -65.3742 PRESSURE: 3543300 -11450 -130.846 -42.1933 -130.846 -12135.9 -100.33 -51.6095 -98.3177 -13286.6 GPRESSURE: 3543300 695.27 -86.3265 105.891 124.754 387.501 -97.9535 119.513 -113.409 -1220.79 PRESSAVG: 3543300 744.697 120.208 88.8858 120.208 325.126 -98.2925 89.0082 -96.3175 -1027.67 GPRESSAVG: 3543300 741.406 131.794 87.859 120.158 329.146 -100.457 94.8263 -87.5347 -1032.72 ENERGY: 3543300 6464.8115 12419.0298 5029.2634 246.3622 -113199.3286 1056.0933 1.4856 0.0000 35133.0509 -52849.2318 307.8139 -87982.2828 -52669.7772 309.5014 -12290.8305 -46.0051 455112.5130 14.0521 12.6105 SMD 3543400 -18.9758 -8.5017 -29.2638 0 0 -55.0386 PRESSURE: 3543400 -11337.9 378.924 -141.711 378.924 -12182 -475.201 -132.502 -477.497 -12944.7 GPRESSURE: 3543400 834.333 61.3677 -195.818 93.5266 332.626 -211.309 -203.712 -515.367 -793.594 PRESSAVG: 3543400 670.395 43.3185 81.3436 43.3184 289.716 -94.0676 77.503 -95.7912 -1001.87 GPRESSAVG: 3543400 676.671 37.7204 71.03 38.3377 288.511 -91.3828 75.1762 -100.839 -999.745 ENERGY: 3543400 6386.9617 12335.5119 5047.7225 251.0119 -113332.0340 1200.0980 0.5914 0.0000 35306.4517 -52803.6848 309.3332 -88110.1366 -52620.9219 309.7040 -12154.8742 124.4553 455101.8172 -13.9192 -11.5212 SMD 3543500 -18.3214 -8.86937 -29.2057 0 0 -59.1473 PRESSURE: 3543500 -11724 -67.19 419.619 -67.19 -12488.5 -298.194 430.458 -302.197 -13649.2 GPRESSURE: 3543500 168.394 -34.0376 306.656 16.1596 -168.619 -196.284 314.954 -421.713 -1736.11 PRESSAVG: 3543500 721.742 156.24 33.7824 156.24 293.513 -6.21329 43.3811 -8.35819 -1061.87 GPRESSAVG: 3543500 720.111 155.669 37.9239 154.541 297.355 -12.7973 35.5708 -2.33486 -1062.83 ENERGY: 3543500 6386.7139 12327.9349 5061.2069 241.7120 -113038.9869 1020.0268 0.9349 0.0000 35125.9811 -52874.4763 307.7520 -88000.4574 -52688.6171 309.7400 -12620.5362 -578.7788 456072.1309 -15.5392 -15.1223 SMD 3543600 -17.9186 -8.63151 -29.175 0 0 -61.3503 PRESSURE: 3543600 -12265.2 74.3151 181.397 74.3151 -11231.2 -334.919 191.686 -338.6 -13489.8 GPRESSURE: 3543600 132.848 190.038 50.5398 325.571 841.078 -217.556 176.514 -181.608 -1283.05 PRESSAVG: 3543600 685.75 49.6948 72.5942 49.6948 339.711 -111.577 79.7169 -117.504 -1053.66 GPRESSAVG: 3543600 690.46 39.8184 70.5761 53.5285 325.671 -114.459 86.1826 -116.689 -1051 ENERGY: 3543600 6464.6189 12166.9584 5041.2546 252.5400 -113346.0686 1162.9052 0.6454 0.0000 35371.4818 -52885.6645 309.9029 -88257.1462 -52694.3745 309.1816 -12328.7158 -103.0401 455593.3089 -9.4006 -11.6227 SMD 3543700 -18.2464 -8.79642 -28.8252 0 0 -85.7249 PRESSURE: 3543700 -11402.8 198.252 174.082 198.252 -11786.9 238.574 184.168 238.453 -13244.5 GPRESSURE: 3543700 830.611 341.832 217.339 166.74 261.85 373.517 -4.68098 306.406 -960.579 PRESSAVG: 3543700 683.533 27.9668 72.4038 27.9668 327.54 -132.444 83.0063 -133.557 -1014.02 GPRESSAVG: 3543700 669.335 27.6882 79.4034 34.5959 342.82 -129.87 85.3702 -130.598 -1013.15 ENERGY: 3543700 6385.4580 12298.3299 5088.7718 248.0898 -113531.5704 1436.1144 1.2820 0.0000 35204.9357 -52868.5888 308.4438 -88073.5245 -52684.1597 309.9657 -12144.7215 43.9606 455089.3251 -0.9826 -0.3308 SMD 3543800 -18.5921 -8.6679 -28.7343 0 0 -92.1088 PRESSURE: 3543800 -11780 223.356 295.335 223.356 -11364.8 -226.574 302.581 -229.143 -12483.6 GPRESSURE: 3543800 263.826 63.4255 121.937 239.485 430.267 -79.5085 169.014 25.4121 -716.067 PRESSAVG: 3543800 636.694 31.6855 70.8812 31.6855 366.892 -25.2494 80.0964 -26.5499 -935.67 GPRESSAVG: 3543800 636.5 32.365 72.325 20.5512 365.436 -23.07 70.077 -39.7139 -938.198 ENERGY: 3543800 6398.0261 12274.9826 5039.4714 240.5751 -113300.6208 1249.6583 0.8870 0.0000 35188.6852 -52908.3353 308.3014 -88097.0204 -52725.2241 309.3675 -11876.1268 -7.3247 454642.2059 22.6388 21.2458 SMD 3543900 -18.2495 -8.57533 -28.9664 0 0 -76.0497 PRESSURE: 3543900 -11516.4 51.8238 27.1393 51.8238 -11687.4 65.2323 30.5341 58.3454 -13286.2 GPRESSURE: 3543900 730.14 -28.7608 53.765 -143.448 536.983 39.9525 53.146 151.653 -910.46 PRESSAVG: 3543900 688.393 76.3912 -25.3544 76.3912 375.267 -123.946 -18.195 -127.435 -993.926 GPRESSAVG: 3543900 693.236 77.8855 -43.1468 73.084 371.954 -130.134 -2.71009 -113.34 -985.844 ENERGY: 3543900 6427.9805 12298.5108 5034.1465 242.7857 -113361.2461 1293.5750 1.1025 0.0000 35106.9781 -52956.1671 307.5855 -88063.1452 -52771.2941 309.1735 -12163.3372 118.8878 454228.0327 23.2447 26.4490 SMD 3544000 -18.0799 -8.839 -29.1572 0 0 -62.8624 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3544000 -11404.9 126.588 -45.2683 126.588 -11970.1 44.1687 -32.4567 33.9745 -13551.1 GPRESSURE: 3544000 620.029 161.719 -32.7407 99.1714 480.553 91.8623 -57.7417 139.814 -1258.33 PRESSAVG: 3544000 660.23 70.381 65.1129 70.381 353.737 -64.2909 72.0786 -68.1788 -965.01 GPRESSAVG: 3544000 653.661 83.1101 74.6465 72.2833 365.423 -59.7198 69.1383 -80.4866 -967.197 TIMING: 3544000 CPU: 82483, 0.0234032/step Wall: 82483, 0.0234032/step, 15.9662 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3544000 6475.5390 12310.0716 5122.3928 257.5571 -113360.8828 1254.8269 0.5515 0.0000 35036.2272 -52903.7168 306.9656 -87939.9440 -52724.4161 309.2081 -12308.6748 -52.5828 455255.8090 16.3191 17.2955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3544000 WRITING COORDINATES TO DCD FILE AT STEP 3544000 WRITING COORDINATES TO RESTART FILE AT STEP 3544000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3544000 FINISHED WRITING RESTART VELOCITIES SMD 3544100 -18.3666 -8.75332 -29.3338 0 0 -50.6623 PRESSURE: 3544100 -11149 -6.62846 41.4098 -6.62846 -12050.9 -52.4694 42.2098 -62.6215 -13063.5 GPRESSURE: 3544100 749.712 -121.062 257.321 -139.808 388.28 141.562 268.919 147.038 -1141.41 PRESSAVG: 3544100 767.717 28.935 96.367 28.935 397.326 -4.14116 106.06 -16.2329 -1201.91 GPRESSAVG: 3544100 768.31 17.2764 104.29 41.5202 385.842 -9.46599 97.9346 -6.26139 -1209.07 ENERGY: 3544100 6428.9032 12275.7201 5075.0071 260.0257 -113373.3887 1045.4005 1.3604 0.0000 35255.6942 -53031.2775 308.8885 -88286.9717 -52847.5368 309.3744 -12087.7971 -1.1404 454392.0873 -12.2873 -18.3052 SMD 3544200 -18.0363 -9.04763 -29.6372 0 0 -29.6504 PRESSURE: 3544200 -11159.6 495.776 116.422 495.776 -11736 -29.3124 104.214 -43.3159 -13021.9 GPRESSURE: 3544200 870.624 153.176 -88.8192 225.218 584.857 -87.5281 30.2492 69.6089 -950.204 PRESSAVG: 3544200 773.391 112.253 103.663 112.253 285.81 -53.0503 96.047 -62.6911 -1052.68 GPRESSAVG: 3544200 778.797 126.237 84.1479 102.532 293.264 -45.5986 97.6898 -64.0883 -1049.16 ENERGY: 3544200 6340.7594 12311.1992 5083.9255 246.4536 -113509.9457 1131.2740 1.8953 0.0000 35291.3662 -53103.0725 309.2010 -88394.4387 -52919.5751 309.0867 -11972.4803 168.4256 453727.2471 2.1737 7.6326 LDB: ============= START OF LOAD BALANCING ============== 82532.1 LDB: ============== END OF LOAD BALANCING =============== 82532.1 SMD 3544300 -18.4013 -9.08258 -29.6084 0 0 -31.725 PRESSURE: 3544300 -11415.5 123.867 -164.873 123.867 -11517.9 -101.274 -180.528 -106.078 -12647.6 GPRESSURE: 3544300 761.55 61.9448 -158.944 156.195 841.239 -41.8539 -151.354 -231.334 -606.723 PRESSAVG: 3544300 648.381 111.555 47.3474 111.555 326.025 -87.1438 39.3788 -95.4106 -927.121 GPRESSAVG: 3544300 651.799 97.9634 54.1636 119.264 325.354 -92.1531 28.5036 -105.438 -925.512 ENERGY: 3544300 6425.9038 12244.1915 5093.0231 234.0127 -113786.6747 1429.8537 1.3462 0.0000 35249.2163 -53109.1275 308.8317 -88358.3438 -52925.0560 308.4962 -11860.3237 332.0219 453037.6638 15.7616 17.2135 LDB: ============= START OF LOAD BALANCING ============== 82534.4 LDB: TIME 82534.4 LOAD: AVG 1.54027 MAX 1.5807 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26001 LDB: TIME 82534.4 LOAD: AVG 1.54027 MAX 1.5807 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26001 LDB: ============== END OF LOAD BALANCING =============== 82534.4 SMD 3544400 -18.6702 -9.14675 -29.8223 0 0 -16.9292 PRESSURE: 3544400 -11975.2 141.548 10.2654 141.548 -12246.8 -147.75 6.58624 -153.829 -12923.6 GPRESSURE: 3544400 488.647 72.9171 -140.132 49.4394 232.267 -227.197 -23.9502 -306.432 -1009.93 PRESSAVG: 3544400 548.954 17.2798 47.6314 17.2798 371.864 -100.692 35.955 -108.82 -912.822 GPRESSAVG: 3544400 554.779 21.3583 54.5127 17.1623 371.307 -92.8717 57.9784 -102.922 -920.188 ENERGY: 3544400 6321.4707 12138.0172 5066.2219 237.9597 -113338.3373 1067.3867 1.5195 0.0000 35297.8353 -53207.9264 309.2577 -88505.7617 -53014.7609 310.1961 -12381.8694 -96.3383 454364.3792 2.6653 1.9661 SMD 3544500 -18.1564 -8.96616 -30.2665 0 -0 13.8592 PRESSURE: 3544500 -11330.1 -68.1203 169.751 -68.1203 -12176.2 -158.654 176.618 -163.803 -12853.2 GPRESSURE: 3544500 923.303 26.5171 -129.561 14.9721 317.857 -22.46 177.593 -101.653 -786.535 PRESSAVG: 3544500 671.654 31.5892 6.64849 31.5892 274.173 -91.6198 9.92612 -97.7189 -963.775 GPRESSAVG: 3544500 670.727 35.1097 2.22207 33.222 276.276 -96.5342 12.1796 -84.4309 -956.362 ENERGY: 3544500 6340.3704 12201.2032 5031.0406 237.8328 -113866.8907 1528.9188 0.6596 0.0000 35389.8532 -53137.0121 310.0639 -88526.8653 -52946.1036 309.5027 -12119.8283 151.5418 453849.7077 -5.9827 -3.1197 SMD 3544600 -18.1291 -9.2021 -30.5606 0 -0 34.2245 PRESSURE: 3544600 -11679.1 46.7941 -22.8711 46.7941 -11817.6 18.8049 -26.3705 20.2136 -13371.8 GPRESSURE: 3544600 706.035 109.618 30.2864 236.429 688.231 84.9578 62.7751 214.74 -1009.51 PRESSAVG: 3544600 725.156 -12.9147 29.8641 -12.9147 331.708 -63.5724 29.6289 -66.9367 -1065.12 GPRESSAVG: 3544600 723.322 -16.8139 36.7506 -9.5993 330.154 -70.8284 20.6929 -69.0116 -1059.73 ENERGY: 3544600 6438.2380 12201.8261 5041.8052 250.6312 -113537.9688 1294.3197 1.4676 0.0000 35179.3455 -53130.3355 308.2195 -88309.6809 -52949.9396 309.5413 -12289.5159 128.2509 455110.7797 -2.7512 -2.0859 SMD 3544700 -18.4322 -9.4334 -30.2836 0 -0 14.9124 PRESSURE: 3544700 -11893.4 -335.276 17.3607 -335.276 -12183 -162.644 10.7188 -155.171 -13767 GPRESSURE: 3544700 553.969 -322.678 -1.28787 -156.324 131.549 -112.283 223.218 -27.9748 -1500.9 PRESSAVG: 3544700 769.512 50.8633 30.9892 50.8633 279.145 -11.3035 28.3014 -9.5662 -1005.02 GPRESSAVG: 3544700 767.99 50.3974 20.0934 48.5144 280.613 -1.282 27.8447 -14.1281 -1009.7 ENERGY: 3544700 6398.4217 12253.5660 5023.4889 241.2099 -113314.4865 1126.0464 1.1942 0.0000 35277.1054 -52993.4539 309.0761 -88270.5593 -52805.0319 309.6552 -12614.4558 -271.7938 455851.9163 14.5458 12.9689 SMD 3544800 -18.3672 -9.47275 -30.4523 0 -0 26.5631 PRESSURE: 3544800 -11024.3 31.1216 -101.822 31.1216 -12484.4 -264.136 -118.919 -260.949 -13598.1 GPRESSURE: 3544800 1213.66 -113.379 -45.6459 37.3207 408.476 -215.146 59.9514 -220.68 -1115.56 PRESSAVG: 3544800 845.44 7.89625 -9.98563 7.89625 222.951 -102.27 -20.9144 -95.3573 -1104.19 GPRESSAVG: 3544800 842.144 9.69422 6.70683 2.99684 222.11 -98.335 -15.8696 -95.4684 -1100.21 ENERGY: 3544800 6302.1770 12376.1720 5028.3819 238.4236 -113833.1898 1519.2496 2.8608 0.0000 35339.9863 -53025.9387 309.6270 -88365.9250 -52844.8271 309.5568 -12368.9340 168.8572 454509.8896 -11.9320 -11.9842 SMD 3544900 -18.5188 -9.46231 -30.1368 0 -0 4.56844 PRESSURE: 3544900 -11524.9 19.1103 95.8116 19.1103 -12461.9 -109.82 71.9208 -99.3769 -13177 GPRESSURE: 3544900 770.426 6.43185 106.6 -43.285 411.042 -85.6668 116.797 -179.879 -1055 PRESSAVG: 3544900 802.856 93.0346 15.2236 93.0346 191.835 -93.3771 -5.23411 -87.7039 -1017.41 GPRESSAVG: 3544900 790.838 88.4462 6.69938 89.6088 193.619 -106.421 -10.1248 -77.207 -1024.26 ENERGY: 3544900 6351.1536 12319.1993 5080.0200 246.8057 -113310.8143 1183.2759 2.2740 0.0000 35127.5465 -53000.5393 307.7657 -88128.0858 -52815.4031 309.4070 -12387.9327 42.1567 455316.7217 -7.5741 -13.2659 SMD 3545000 -18.2858 -9.4232 -30.1343 0 -0 4.32831 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3545000 -11157.3 -52.6677 -70.2939 -52.6677 -11472.8 -291.113 -88.8912 -275.68 -12865 GPRESSURE: 3545000 870.399 65.7037 -168.23 44.5456 779.599 -372.159 -123.31 -40.9457 -950.871 PRESSAVG: 3545000 826.01 100.014 46.3286 100.014 291.332 29.106 21.5162 42.7146 -1076.81 GPRESSAVG: 3545000 834.792 110.579 45.2486 100.69 276.413 37.4719 6.48514 25.237 -1081.27 TIMING: 3545000 CPU: 82506.4, 0.023428/step Wall: 82506.4, 0.023428/step, 15.9766 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3545000 6395.2629 12186.1349 5018.6732 235.5910 -113363.6906 1308.9648 1.9766 0.0000 35233.1746 -52983.9126 308.6912 -88217.0873 -52792.8828 308.7604 -11831.6962 233.0424 454711.0421 13.5098 9.9789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3545000 WRITING COORDINATES TO DCD FILE AT STEP 3545000 WRITING COORDINATES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART VELOCITIES SMD 3545100 -17.9668 -9.62198 -29.638 0 0 -30.2261 PRESSURE: 3545100 -10917.7 84.0487 64.6909 84.0487 -12074.2 -275.768 57.6816 -264.782 -12887 GPRESSURE: 3545100 886.872 181.139 -84.7495 62.3915 155.132 -120.539 5.15827 -180.497 -937.766 PRESSAVG: 3545100 685.298 129.371 64.7253 129.371 415.249 -47.459 51.5552 -33.932 -1189.12 GPRESSAVG: 3545100 690.859 128.427 64.9644 135.717 416.262 -49.6892 66.2165 -43.6664 -1181.15 ENERGY: 3545100 6329.3145 12280.6911 5035.4330 247.1916 -113294.0879 944.2358 1.8699 0.0000 35423.9323 -53031.4197 310.3625 -88455.3519 -52845.8699 309.8041 -11959.6201 34.7461 455005.9606 -29.5242 -24.6750 SMD 3545200 -17.9652 -9.78968 -29.8741 0 0 -13.8854 PRESSURE: 3545200 -11331.9 360.614 31.0137 360.614 -12143 -84.7283 27.678 -85.4184 -12857.3 GPRESSURE: 3545200 644.188 385.983 43.45 364.925 70.8225 8.64683 45.2135 1.61063 -1017.01 PRESSAVG: 3545200 707.144 122.988 194.18 122.988 319.711 -6.63775 189.206 1.63724 -1012.1 GPRESSAVG: 3545200 712.602 109.669 205.756 126.539 323.272 1.87301 188.634 11.6917 -1013.45 ENERGY: 3545200 6358.6677 12222.3611 5038.1510 254.4080 -112980.7805 950.4060 2.3300 0.0000 35050.1583 -53104.2985 307.0877 -88154.4568 -52915.6972 308.2582 -12110.7176 -100.6654 455699.3828 4.9195 7.4756 SMD 3545300 -18.0375 -9.72009 -29.9653 0 0 -7.6191 PRESSURE: 3545300 -11838.6 386.646 330.39 386.646 -11865.5 -216.087 328.446 -213.978 -12905.9 GPRESSURE: 3545300 589.339 280.026 187.957 221.22 283.238 -168.542 78.9843 -18.5742 -930.465 PRESSAVG: 3545300 679.162 182.85 151.544 182.85 253.421 56.6447 151.626 54.2448 -869.391 GPRESSAVG: 3545300 678.387 186.335 127.497 168.371 256.614 53.2545 158.657 54.3635 -869.467 ENERGY: 3545300 6400.7784 12165.1655 5080.7055 236.2596 -113202.2621 1129.7053 1.5673 0.0000 35064.0304 -53124.0500 307.2092 -88188.0804 -52939.9949 307.7390 -12203.3375 -19.2958 455744.8385 21.0642 21.8446 SMD 3545400 -18.1006 -9.71777 -29.9591 0 0 -8.12029 PRESSURE: 3545400 -11595 369.032 148.932 369.032 -11629.1 132.49 148.69 127.614 -12936.7 GPRESSURE: 3545400 756.409 29.6943 -97.7466 -8.82823 621.423 21.4954 -133.444 158.571 -835.785 PRESSAVG: 3545400 551.352 99.4692 32.2382 99.4692 327.7 -5.39098 33.4112 -6.46644 -902.677 GPRESSAVG: 3545400 542.03 96.5974 43.867 105.627 330.982 -14.34 24.1802 -3.66417 -899.677 ENERGY: 3545400 6412.5471 12327.9707 5022.7284 258.9482 -113499.6166 1183.6343 1.3673 0.0000 35154.6102 -53137.8105 308.0028 -88292.4207 -52951.2211 309.0011 -12053.6164 180.6826 455095.6624 -7.8750 -8.8884 SMD 3545500 -17.7744 -9.61318 -29.8823 0 0 -13.5266 PRESSURE: 3545500 -12507 186.785 189.887 186.785 -12436.4 486.458 166.442 480.323 -13332.9 GPRESSURE: 3545500 218.17 -73.7351 82.4446 51.711 31.1447 114.827 -90.3546 182.533 -1370.66 PRESSAVG: 3545500 714.897 66.2592 134.147 66.2592 253.399 55.0559 120.654 49.1292 -1059.39 GPRESSAVG: 3545500 714.946 79.029 129.803 65.1107 256.224 58.3326 125.621 41.0576 -1060.46 ENERGY: 3545500 6455.9870 12177.4610 5025.2826 269.5952 -113174.9867 853.6276 2.2111 0.0000 35211.9888 -53178.8333 308.5055 -88390.8221 -52995.6208 309.0562 -12758.7714 -373.7820 454193.3342 -30.3641 -29.7623 SMD 3545600 -18.0403 -9.36359 -29.8253 0 0 -17.5564 PRESSURE: 3545600 -12060.4 266.53 197.866 266.53 -11688.8 213.128 181.62 209.537 -13672.7 GPRESSURE: 3545600 490.73 -59.8637 232.762 88.6161 342.007 34.7853 207.554 181.675 -1603.81 PRESSAVG: 3545600 574.841 0.661155 89.1157 0.661155 424.368 60.6445 67.8422 56.2926 -1025.28 GPRESSAVG: 3545600 577.682 2.00387 91.475 23.4124 408.481 73.2141 69.8852 57.3657 -1026.04 ENERGY: 3545600 6464.3068 12192.9421 4981.5002 248.0349 -113044.5088 853.2899 1.8478 0.0000 35193.8375 -53108.7496 308.3465 -88302.5871 -52928.2242 309.1643 -12474.0021 -257.0249 454497.4839 -8.6892 -13.2919 SMD 3545700 -18.2077 -9.3145 -29.3829 0 0 -48.3663 PRESSURE: 3545700 -11711 15.2391 -55.9876 15.2391 -11706 274.771 -63.2703 271.651 -13088.1 GPRESSURE: 3545700 749.128 -63.9076 -117.307 -21.5555 477.469 304.081 71.7046 208.01 -1026.44 PRESSAVG: 3545700 576.459 -12.0197 -27.5373 -12.0197 497.962 42.5108 -38.1589 38.5626 -1023.38 GPRESSAVG: 3545700 567.908 -16.8408 -19.9603 -18.9067 511.008 28.7867 -44.9694 50.5781 -1031.04 ENERGY: 3545700 6428.4261 12240.7162 4967.0957 261.5896 -113059.2805 1080.6502 1.2015 0.0000 34982.5490 -53097.0522 306.4953 -88079.6011 -52914.0715 308.2321 -12168.3911 66.7194 454484.5980 17.0137 15.9599 SMD 3545800 -18.1801 -8.7652 -29.3919 0 0 -47.8059 PRESSURE: 3545800 -11396 179.818 355.647 179.818 -11320 355.183 364.644 350.872 -13015.6 GPRESSURE: 3545800 1028.97 125.698 288.957 43.656 598.202 225.029 200.175 173.552 -1157.05 PRESSAVG: 3545800 590.565 14.9114 108.119 14.9114 438.795 41.6044 109.698 38.7412 -1113.38 GPRESSAVG: 3545800 598.686 17.4694 100.506 14.1411 440.753 49.4362 114.135 38.6491 -1108.37 ENERGY: 3545800 6323.5629 12277.7806 5035.9244 227.9931 -113029.2116 879.5362 3.1580 0.0000 35163.3047 -53117.9516 308.0790 -88281.2563 -52931.7334 308.6541 -11910.5248 156.7073 453382.4303 -28.0060 -22.9773 SMD 3545900 -18.3853 -9.34597 -29.5845 0 0 -34.4995 PRESSURE: 3545900 -11355.4 178.085 209.262 178.085 -11181.9 61.4487 199.954 62.0578 -13482.9 GPRESSURE: 3545900 1075.14 86.3867 110.244 -17.3291 753.655 -36.3673 176.126 16.8474 -1274.34 PRESSAVG: 3545900 678.323 3.87444 76.8936 3.87444 508.37 -20.7948 79.2046 -22.6108 -1128.14 GPRESSAVG: 3545900 675.064 -8.25585 77.1749 -1.54548 510.517 -20.9195 72.4348 -32.287 -1126.15 ENERGY: 3545900 6398.3115 12270.8837 4993.5276 231.9882 -113611.1092 1385.9162 3.9019 0.0000 35261.2442 -53065.3358 308.9371 -88326.5801 -52883.0654 308.4080 -12006.7449 184.8199 453425.3189 19.5175 19.8106 SMD 3546000 -18.3512 -9.44712 -29.7101 0 0 -25.8363 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3546000 -12007.6 -31.3769 397.111 -31.3769 -12333.4 171.459 395.525 173.422 -14019.6 GPRESSURE: 3546000 70.7246 27.494 122.923 -49.2026 -93.527 205.684 208.566 90.1785 -1801.73 PRESSAVG: 3546000 716.372 37.8969 46.9285 37.8969 426.658 -6.24746 39.628 -4.90603 -1168.43 GPRESSAVG: 3546000 716.59 55.7867 55.7183 33.7813 419.61 -12.4054 48.3952 -0.0848675 -1167.03 TIMING: 3546000 CPU: 82529.8, 0.0233612/step Wall: 82529.8, 0.0233612/step, 15.9245 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3546000 6457.5998 12325.0751 5014.6476 239.7943 -113111.8887 885.9085 2.6891 0.0000 35104.2225 -53081.9518 307.5614 -88186.1743 -52903.6257 309.6869 -12786.8530 -608.1758 455857.0188 -8.4679 -10.2764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3546000 WRITING COORDINATES TO DCD FILE AT STEP 3546000 WRITING COORDINATES TO RESTART FILE AT STEP 3546000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3546000 FINISHED WRITING RESTART VELOCITIES SMD 3546100 -18.3241 -9.16132 -29.4929 0 0 -40.9968 PRESSURE: 3546100 -10855.7 -121.715 362.85 -121.715 -11323.2 -58.8 358.338 -48.362 -13070.3 GPRESSURE: 3546100 1158.53 -68.1904 293.73 -163.601 715.635 -164.582 198.12 -180.51 -764.858 PRESSAVG: 3546100 769.926 70.1088 71.1963 70.1088 348.948 36.0918 67.7164 40.8242 -1148.96 GPRESSAVG: 3546100 766.38 58.608 78.8976 75.6151 351.374 40.0131 66.1475 41.2113 -1143.96 ENERGY: 3546100 6322.0976 12288.4682 5000.0565 253.0944 -113628.1929 1525.8211 3.5523 0.0000 35150.2726 -53084.8301 307.9648 -88235.1027 -52900.9470 308.4954 -11749.7167 369.7702 453899.5085 -10.0299 -8.7363 SMD 3546200 -18.0023 -9.49061 -29.7878 0 0 -20.5794 PRESSURE: 3546200 -11391 63.3673 -266.64 63.3673 -11983.2 -287.334 -279.166 -280.201 -13271.1 GPRESSURE: 3546200 976.619 200.164 -147.626 106.254 507.312 -359.707 -170.21 -301.51 -956.378 PRESSAVG: 3546200 691.977 25.5935 86.3371 25.5935 377.346 -6.90788 82.5225 3.49766 -1066.46 GPRESSAVG: 3546200 696.476 26.8657 70.9466 36.4874 376.958 -2.88656 86.7359 9.75279 -1066.79 ENERGY: 3546200 6325.6138 12240.7145 5070.7782 241.8037 -113633.1753 1313.7285 1.6851 0.0000 35246.2065 -53192.6450 308.8053 -88438.8516 -53008.2164 308.9895 -12215.1073 175.8508 453637.3762 0.9538 2.2154 SMD 3546300 -18.3581 -9.48131 -29.8299 0 0 -17.7275 PRESSURE: 3546300 -11496.8 146.3 26.3798 146.3 -11928.3 -120.993 13.0105 -122.241 -12922.9 GPRESSURE: 3546300 981.307 137.893 40.4595 152.712 525.874 100.717 181.8 -0.361331 -837.422 PRESSAVG: 3546300 598.546 130.801 159.031 130.801 326.445 13.6642 147.341 17.37 -975.743 GPRESSAVG: 3546300 603.043 142.14 159.008 112.628 322.979 13.3993 143.708 11.6327 -978.338 ENERGY: 3546300 6322.7105 12256.0602 5029.4609 267.3958 -113505.0444 1250.2941 2.4322 0.0000 35170.9176 -53205.7732 308.1457 -88376.6908 -53024.5863 308.4001 -12116.0223 223.2532 454294.1826 -16.9170 -17.4384 SMD 3546400 -18.3218 -9.1223 -29.8464 0 0 -16.6475 PRESSURE: 3546400 -11924.9 -12.2199 283.594 -12.2199 -11419.4 93.6507 271.338 97.4928 -13446.4 GPRESSURE: 3546400 633.147 -79.8178 199.339 187.268 694.691 11.5851 221.119 107.647 -1281.61 PRESSAVG: 3546400 761.498 109.886 108.708 109.886 428.031 107.48 94.7795 105.989 -1090.06 GPRESSAVG: 3546400 753.927 82.7698 106.88 120.779 434.895 103.234 95.1895 111.359 -1096.31 ENERGY: 3546400 6377.5706 12232.4601 5045.4439 254.9483 -113521.3746 1212.3420 1.9258 0.0000 35187.8151 -53208.8688 308.2938 -88396.6839 -53025.4938 308.2588 -12263.5720 15.4083 455142.3275 33.1557 30.8365 SMD 3546500 -18.0338 -9.55208 -29.8054 0 0 -19.5631 PRESSURE: 3546500 -11893.3 265.187 330.058 265.187 -11903.9 81.1306 330.716 99.1259 -13401.1 GPRESSURE: 3546500 576.78 132.585 233.806 180.895 383.257 -25.1091 170.118 72.3513 -1308.58 PRESSAVG: 3546500 624.904 42.0308 191.365 42.0308 487.695 147.151 184.979 155.162 -1101.26 GPRESSAVG: 3546500 631.117 54.8331 187.341 25.0575 482.065 143.749 191.395 154.65 -1099.8 ENERGY: 3546500 6231.0786 12369.7014 5011.6059 240.1876 -113631.3396 1123.7242 2.7766 0.0000 35389.1624 -53263.1029 310.0578 -88652.2653 -53077.9919 308.2656 -12399.4359 -116.1819 455295.0935 3.7797 4.4598 SMD 3546600 -18.038 -9.45844 -29.7813 0 0 -21.3112 PRESSURE: 3546600 -11342.7 -11.2714 250.827 -11.2714 -11728.8 216.203 254.31 228.289 -13105.1 GPRESSURE: 3546600 1154.76 49.8096 227.968 1.95506 556.581 234.496 45.4395 196.67 -712.625 PRESSAVG: 3546600 622.145 -33.4109 206.284 -33.4109 491.321 4.42943 208.402 22.0084 -1148.23 GPRESSAVG: 3546600 620.421 -32.8833 214.042 -18.5632 479.136 2.4952 198.3 20.6953 -1139.26 ENERGY: 3546600 6311.0945 12249.1095 5033.5035 237.7344 -113870.3133 1507.0221 1.5285 0.0000 35265.2579 -53265.0629 308.9723 -88530.3208 -53084.5209 309.2897 -12058.8417 332.9048 454131.6298 -11.5888 -13.2334 SMD 3546700 -18.7139 -9.10287 -29.9055 0 0 -12.7479 PRESSURE: 3546700 -11601.2 -110.139 540.322 -110.139 -12061.3 122.481 531.884 125.772 -13972.2 GPRESSURE: 3546700 606.264 -215.204 274.779 -186.144 30.3652 117.002 489.241 -40.1021 -1573.79 PRESSAVG: 3546700 644.649 54.9784 126.786 54.9784 351.526 74.6466 125.965 79.0503 -1038.76 GPRESSAVG: 3546700 641.094 48.9196 140.293 61.2941 364.246 76.8634 126.306 76.6594 -1038.98 ENERGY: 3546700 6390.8588 12198.8617 4983.8909 254.1541 -113316.8209 1096.4535 1.1800 0.0000 35233.4719 -53157.9499 308.6938 -88391.4218 -52971.3692 309.1894 -12544.9053 -312.3885 454998.3992 -14.1959 -11.2125 SMD 3546800 -18.4108 -9.27881 -29.7684 0 0 -22.3451 PRESSURE: 3546800 -11759.8 -202.339 304.593 -202.339 -11425 380.278 293.995 385.349 -13214.9 GPRESSURE: 3546800 528.083 -189.366 61.0971 -140.5 395.337 137.916 116.515 81.9017 -1044.59 PRESSAVG: 3546800 602.113 -77.2235 115.644 -77.2235 437.093 141.305 101.97 145.414 -1021.21 GPRESSAVG: 3546800 610.252 -66.2733 99.6793 -90.0316 431.717 137.953 107.89 140.919 -1029.9 ENERGY: 3546800 6311.1468 12198.8093 4986.8336 246.7766 -113591.0890 1359.8920 1.0645 0.0000 35286.3915 -53200.1747 309.1574 -88486.5662 -53016.7340 308.4803 -12133.2002 -40.3897 454160.7279 5.9989 4.0248 SMD 3546900 -18.2325 -9.24311 -30.1357 0 -0 3.10334 PRESSURE: 3546900 -12287.4 90.3571 260.882 90.3571 -11721.1 302.144 242.612 309.003 -13219.8 GPRESSURE: 3546900 383.474 117.422 35.4636 3.76891 274.269 177.038 304.861 163.267 -1022.9 PRESSAVG: 3546900 615.174 -29.9167 37.9596 -29.9167 427.688 93.0803 24.0304 98.9567 -1023.91 GPRESSAVG: 3546900 621.758 -38.902 42.9221 -30.9855 434.114 102.921 16.7455 110.665 -1028.44 ENERGY: 3546900 6390.2718 12334.6927 5056.4071 270.5145 -113338.3606 1018.4056 2.3839 0.0000 35153.3400 -53112.3449 307.9917 -88265.6849 -52928.2788 309.1461 -12409.4189 -121.7195 454637.2419 6.3168 9.1438 SMD 3547000 -18.5611 -9.45941 -30.0278 0 0 -4.45747 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3547000 -12749.6 193.815 433.19 193.815 -11984.8 -157.286 408.765 -151.826 -13178.4 GPRESSURE: 3547000 -92.2022 152.286 105.101 248.386 54.7463 -140.495 202.74 -174.833 -1236.42 PRESSAVG: 3547000 498.271 5.58137 103.469 5.58137 325.371 -13.0896 80.6489 -9.47594 -868.741 GPRESSAVG: 3547000 487.331 7.30634 95.9353 14.2891 321.168 -15.9238 80.025 -13.5682 -869.241 TIMING: 3547000 CPU: 82553.1, 0.0233007/step Wall: 82553.1, 0.0233007/step, 15.8769 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3547000 6439.6222 12325.9836 5047.2844 261.5680 -113108.9321 829.7687 2.2560 0.0000 35139.9020 -53062.5472 307.8740 -88202.4492 -52875.5859 308.9597 -12637.5823 -424.6258 455415.6291 -15.0329 -20.2473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3547000 WRITING COORDINATES TO DCD FILE AT STEP 3547000 WRITING COORDINATES TO RESTART FILE AT STEP 3547000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3547000 FINISHED WRITING RESTART VELOCITIES SMD 3547100 -18.3032 -9.21431 -29.8712 0 0 -15.4138 PRESSURE: 3547100 -12113.5 -9.91374 -178.843 -9.91374 -11381.9 -247.043 -193.189 -239.308 -12730.9 GPRESSURE: 3547100 773.455 -49.8504 -82.09 -43.5388 945.312 -195.876 -62.6529 14.7495 -262.696 PRESSAVG: 3547100 478.245 60.0004 -65.9113 60.0004 416.66 -53.4069 -83.8406 -48.081 -877.161 GPRESSAVG: 3547100 476.269 67.2151 -58.9765 53.8024 428.437 -58.0346 -65.538 -48.2401 -883.194 ENERGY: 3547100 6341.7126 12155.9728 5049.3147 251.4663 -113881.0524 1561.9274 1.3044 0.0000 35472.3624 -53046.9918 310.7868 -88519.3542 -52859.6250 309.3287 -12075.4449 485.3570 453934.8656 5.9143 7.1706 SMD 3547200 -18.3572 -8.96277 -29.7981 0 0 -20.5575 PRESSURE: 3547200 -11981.1 6.96119 -16.2116 6.96119 -12420.2 22.9327 -25.2303 22.7453 -13327.6 GPRESSURE: 3547200 522.501 -20.4939 -114.017 131.321 -165.52 45.5846 -196.869 -127.8 -1399.52 PRESSAVG: 3547200 588.41 65.9366 105.361 65.9366 410.421 -96.4864 96.4743 -95.5856 -1007.19 GPRESSAVG: 3547200 591.802 60.2789 111.813 73.3661 402.714 -93.321 83.5635 -96.18 -1001.88 ENERGY: 3547200 6348.2064 12311.1165 5054.9413 260.4992 -113312.3519 1086.2524 1.5897 0.0000 35224.3191 -53025.4273 308.6136 -88249.7464 -52840.6647 309.7597 -12576.3078 -347.5124 455759.1525 -2.7880 -2.4556 SMD 3547300 -18.1337 -9.01001 -30.2925 0 -0 13.7212 PRESSURE: 3547300 -11182.8 99.3256 221.806 99.3256 -11975.6 16.9036 213.545 12.1007 -12735.3 GPRESSURE: 3547300 885.479 92.4181 127.627 197.688 249.528 -65.815 233.254 7.84611 -929.644 PRESSAVG: 3547300 674.201 125.88 107.318 125.88 415.92 -38.2266 98.9062 -41.7734 -1100.64 GPRESSAVG: 3547300 672.687 123.486 98.6812 125.576 418.026 -37.2696 96.8629 -44.5068 -1107.81 ENERGY: 3547300 6371.5873 12193.8116 5033.0456 235.9781 -113469.4308 1288.4149 2.8072 0.0000 35331.8103 -53011.9758 309.5553 -88343.7861 -52825.8305 309.8159 -11964.5904 68.4545 455618.7282 -3.5069 -5.6977 SMD 3547400 -18.1299 -8.89116 -29.8233 0 0 -18.9454 PRESSURE: 3547400 -11793.2 167.826 593.593 167.826 -12331.5 -227.657 583.68 -238.65 -12792.1 GPRESSURE: 3547400 617.986 221.503 496.792 152.385 372.907 -58.812 519.122 -163.502 -736.129 PRESSAVG: 3547400 589.204 71.3053 150.523 71.3053 289.489 -23.6937 142.466 -33.8599 -960.611 GPRESSAVG: 3547400 587.527 73.7688 147.293 66.9619 288.467 -30.3158 140.031 -36.5943 -952.143 ENERGY: 3547400 6311.8395 12364.9316 4989.3260 245.8733 -113649.6406 1372.1507 3.6743 0.0000 35255.2613 -53106.5840 308.8847 -88361.8452 -52925.4563 309.2606 -12305.5803 84.9212 455258.1563 -27.3060 -25.3827 SMD 3547500 -18.5017 -8.35995 -29.6282 0 0 -32.574 PRESSURE: 3547500 -11675.8 351.922 -0.0689736 351.922 -12047.7 -11.9405 -9.86567 -24.9982 -13646.8 GPRESSURE: 3547500 635.423 213.397 146.702 -41.46 166.773 74.5056 86.6201 -124.631 -1467.19 PRESSAVG: 3547500 721.885 23.6397 171.997 23.6397 394.689 -90.0002 165.78 -103.266 -1140.14 GPRESSAVG: 3547500 722.67 25.8823 176.982 26.306 399.286 -85.1333 176.423 -103.004 -1134.93 ENERGY: 3547500 6482.0829 12173.0360 4934.5001 263.8247 -113529.3344 1278.2308 2.3073 0.0000 35366.0366 -53029.3161 309.8552 -88395.3526 -52849.0013 309.6344 -12456.7786 -221.6638 455095.8014 -7.8546 -4.3243 SMD 3547600 -18.8098 -8.86205 -29.9905 0 0 -7.47143 PRESSURE: 3547600 -11553.1 198.908 -300.268 198.908 -11629.3 33.229 -310.773 30.462 -13183.6 GPRESSURE: 3547600 497.711 140.006 -24.6021 186.427 650.569 1.77774 -143.905 219.264 -1077.19 PRESSAVG: 3547600 626.091 -9.27809 49.0997 -9.27809 400.05 -18.663 35.6283 -29.3394 -1047.81 GPRESSAVG: 3547600 630.939 -0.702038 54.2705 -1.50317 395.192 -23.6201 33.7956 -31.7309 -1056.04 ENERGY: 3547600 6442.7831 12378.1583 5042.3090 254.2987 -113290.7518 1148.7185 1.8907 0.0000 35021.5814 -53001.0122 306.8373 -88022.5936 -52822.7071 309.5655 -12122.0162 23.6960 455867.9882 -7.2223 -9.9690 SMD 3547700 -18.2539 -8.81069 -29.9824 0 0 -8.09846 PRESSURE: 3547700 -11547.4 19.2915 -195.138 19.2915 -12635.3 118.183 -208.477 118.415 -12982.7 GPRESSURE: 3547700 795.303 156.514 -22.7196 34.5115 -31.3103 131.236 -40.3891 17.5641 -796.002 PRESSAVG: 3547700 829.011 15.607 -21.4675 15.607 391.616 0.403386 -34.0973 -0.658466 -1147.73 GPRESSAVG: 3547700 823.209 5.56681 -25.919 3.36351 389.432 -1.47018 -31.683 6.73998 -1144.86 ENERGY: 3547700 6418.7265 12190.9893 5083.8940 247.8386 -113374.5424 1091.8338 2.0973 0.0000 35244.9062 -53094.2566 308.7939 -88339.1629 -52909.9668 309.1291 -12388.4297 -10.6699 455923.9124 24.3006 22.5937 SMD 3547800 -18.2353 -9.01234 -29.7171 0 0 -26.602 PRESSURE: 3547800 -11377 -284.525 185.428 -284.525 -12423.8 512.088 163.837 506.957 -13738 GPRESSURE: 3547800 506.133 -148.12 93.3989 -341.96 -197.574 150.893 226.386 282.45 -1596.29 PRESSAVG: 3547800 820.447 26.8151 92.3656 26.8151 370.202 -2.52244 75.9999 -4.79813 -1133.35 GPRESSAVG: 3547800 821.273 24.7818 90.2574 20.9852 374.705 3.60586 69.4093 -7.45151 -1139.98 ENERGY: 3547800 6378.8144 12341.2954 5049.9559 236.0542 -113439.1573 1091.4002 1.5931 0.0000 35214.8649 -53125.1792 308.5307 -88340.0441 -52935.5850 309.3719 -12512.9262 -429.2427 456208.3136 19.0991 18.6672 SMD 3547900 -18.8178 -9.34986 -30.0717 0 0 -2.03769 PRESSURE: 3547900 -11184.5 -226.659 -190.824 -226.659 -11139.9 246.407 -209.915 237.884 -12712.3 GPRESSURE: 3547900 1002.07 -170.154 -241.295 -15.9946 773.641 114.295 -274.904 1.88847 -561.842 PRESSAVG: 3547900 826.272 -20.1645 85.1466 -20.1645 344.875 8.4262 63.3387 3.95144 -1176.72 GPRESSAVG: 3547900 828.15 -17.116 88.2896 -8.0888 343.256 9.43787 62.4546 -4.67957 -1171.73 ENERGY: 3547900 6346.9821 12356.3290 4995.6043 237.2718 -113656.8883 1318.5950 1.8937 0.0000 35348.5740 -53051.6384 309.7022 -88400.2124 -52864.7238 309.1715 -11678.8692 404.6218 456493.0477 -1.8593 -0.1086 SMD 3548000 -18.9488 -9.5022 -30.1023 0 -0 0.0189749 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3548000 -11399.8 -111.49 214.322 -111.49 -12012.6 -275.705 187.02 -281.405 -13245.7 GPRESSURE: 3548000 808.984 -80.7706 213.537 -134.467 258.503 -215.446 -24.3721 -211.168 -979.272 PRESSAVG: 3548000 705.592 -40.5412 14.2172 -40.5412 230.701 43.1593 -7.0019 35.3238 -1031.82 GPRESSAVG: 3548000 702.484 -36.2742 8.25268 -42.7635 222.58 43.7194 -8.52001 41.6783 -1020.4 TIMING: 3548000 CPU: 82576.4, 0.0233154/step Wall: 82576.4, 0.0233154/step, 15.8804 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3548000 6397.7871 12215.2942 5020.5547 248.2269 -113517.8841 1285.6641 2.4579 0.0000 35259.7972 -53088.1021 308.9244 -88347.8992 -52903.6032 309.1500 -12219.3866 29.4050 456882.2194 -31.8428 -31.7794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3548000 WRITING COORDINATES TO DCD FILE AT STEP 3548000 WRITING COORDINATES TO RESTART FILE AT STEP 3548000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3548000 FINISHED WRITING RESTART VELOCITIES SMD 3548100 -18.7472 -9.35922 -30.0243 0 0 -5.46581 PRESSURE: 3548100 -11213.5 -199.23 -7.19843 -199.23 -11967.6 76.0098 -32.5854 74.3768 -13023.5 GPRESSURE: 3548100 812.115 -10.4935 112.593 -101.084 473.861 -178.014 -78.1497 0.168836 -907.826 PRESSAVG: 3548100 706.125 -16.3595 65.8504 -16.3595 366.257 -74.062 39.2161 -77.8681 -1031.39 GPRESSAVG: 3548100 708.238 -20.7385 79.3556 -24.9615 378.251 -78.5846 44.5861 -64.817 -1040.46 ENERGY: 3548100 6346.0640 12466.6258 4999.3834 249.1260 -113661.6536 1410.0014 3.7355 0.0000 35081.4356 -53105.2819 307.3617 -88186.7174 -52925.1993 309.4681 -12068.1815 126.0500 456007.1730 13.6634 15.3424 SMD 3548200 -18.0377 -9.53696 -30.0848 0 0 -1.33079 PRESSURE: 3548200 -11041.7 -412.026 -196.032 -412.026 -11651.9 14.3326 -210.802 18.8382 -13824 GPRESSURE: 3548200 848.884 -161.423 20.7595 -137.614 542.695 18.8225 -158.598 81.4067 -1264.54 PRESSAVG: 3548200 826.763 -67.4702 57.4907 -67.4702 237.594 86.1272 32.0403 88.6737 -1015.35 GPRESSAVG: 3548200 814.832 -71.1324 45.8932 -61.6868 235.578 87.9119 33.509 75.1734 -1011.93 ENERGY: 3548200 6310.9337 12218.7214 4999.3077 255.4183 -113514.1686 1213.2011 2.7531 0.0000 35441.3509 -53072.4825 310.5151 -88513.8333 -52883.5370 310.3297 -12172.5397 42.3456 456890.7698 16.3349 12.8258 LDB: ============= START OF LOAD BALANCING ============== 82625.5 LDB: ============== END OF LOAD BALANCING =============== 82625.5 SMD 3548300 -18.2056 -9.36371 -30.283 0 -0 12.3662 PRESSURE: 3548300 -11798.9 36.7558 -176.456 36.7558 -11987.9 351.136 -183.088 353.618 -13426.5 GPRESSURE: 3548300 451.522 75.7411 -19.6613 35.9293 327.082 275.567 14.7747 459.431 -1289.98 PRESSAVG: 3548300 792.631 -22.8098 -80.8788 -22.8098 243.594 72.3732 -89.6874 76.6424 -1054.24 GPRESSAVG: 3548300 798.759 -24.0168 -80.3277 -16.9638 247.67 71.5419 -94.7023 96.9406 -1054.76 ENERGY: 3548300 6398.0549 12341.3863 5050.3285 252.4575 -113822.5899 1455.6661 2.9781 0.0000 35277.8214 -53043.8970 309.0823 -88321.7185 -52865.5315 309.9076 -12404.4493 -170.4598 455732.3568 -6.0035 -2.7785 LDB: ============= START OF LOAD BALANCING ============== 82627.8 LDB: TIME 82627.8 LOAD: AVG 1.54672 MAX 1.62112 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26307 LDB: TIME 82627.8 LOAD: AVG 1.54672 MAX 1.62112 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26307 LDB: ============== END OF LOAD BALANCING =============== 82627.8 SMD 3548400 -18.5757 -8.95138 -30.1222 0 -0 1.12476 PRESSURE: 3548400 -11400.9 131.449 -172.683 131.449 -11627.9 484.766 -171.698 476.181 -12780.6 GPRESSURE: 3548400 804.86 311.516 -344.437 278.989 639.718 324.589 -213.367 67.8663 -679.619 PRESSAVG: 3548400 755.922 3.78147 -83.7023 3.78147 283.516 112.589 -86.999 112.012 -1111.49 GPRESSAVG: 3548400 761.345 -0.992689 -89.4366 0.690839 276.138 124.237 -91.0368 93.9425 -1115.59 ENERGY: 3548400 6333.3843 12279.5689 4989.7633 232.7095 -113627.5301 1368.1696 1.1595 0.0000 35301.9033 -53120.8717 309.2933 -88422.7751 -52931.6022 308.7840 -11936.4800 254.9861 456698.2930 -24.0179 -26.0352 SMD 3548500 -18.3193 -8.94835 -29.9249 0 0 -12.6497 PRESSURE: 3548500 -11095.2 -461.503 188.684 -461.503 -12348.8 195.413 188.467 184.785 -13016.5 GPRESSURE: 3548500 961.624 -129.71 96.4853 -353.816 261.087 79.5593 58.8392 96.4961 -791.885 PRESSAVG: 3548500 749.497 -20.5726 -76.7345 -20.5726 234.024 84.3452 -75.8507 74.7537 -1007.77 GPRESSAVG: 3548500 748.03 -9.50814 -65.4918 -33.0441 234.988 75.0733 -71.0111 64.4456 -1009.17 ENERGY: 3548500 6358.2982 12231.1515 5035.8391 236.6890 -113756.5486 1589.8875 2.2497 0.0000 35151.9754 -53150.4581 307.9797 -88302.4336 -52963.9591 308.9764 -12153.5023 143.6087 457060.3397 -8.0819 -8.7174 SMD 3548600 -18.2196 -9.2627 -30.4371 0 -0 22.8656 PRESSURE: 3548600 -11198 -471.274 -3.21795 -471.274 -11817.2 53.9403 -13.1959 51.8035 -13017.2 GPRESSURE: 3548600 846.203 -65.1914 -42.8008 -54.7947 516.839 61.8917 -114.462 -19.1751 -991.958 PRESSAVG: 3548600 762.874 -44.8324 -45.5325 -44.8324 221.717 22.6326 -50.105 15.4127 -913.808 GPRESSAVG: 3548600 762.759 -47.6229 -40.1778 -37.1022 214.811 28.7084 -48.2412 24.0759 -915.086 ENERGY: 3548600 6292.2157 12307.6356 4997.7053 238.1180 -113746.3993 1497.0523 2.9965 0.0000 35218.3559 -53192.3199 308.5613 -88410.6758 -53009.4464 308.8253 -12010.7908 123.6947 457436.8174 23.5947 20.8279 SMD 3548700 -18.724 -9.54083 -30.4161 0 -0 21.335 PRESSURE: 3548700 -10693.1 -32.0598 -248.451 -32.0598 -11710.2 186.192 -265.25 176.549 -12742.7 GPRESSURE: 3548700 1107.75 -32.2202 -306.439 114.703 577.674 84.3498 -165.747 -101.56 -791.32 PRESSAVG: 3548700 661.47 29.6225 -16.2544 29.6225 247.828 67.423 -29.2939 59.0286 -978.66 GPRESSAVG: 3548700 662.835 31.2081 -31.8287 34.8757 253.028 61.5699 -27.6636 66.7892 -972.603 ENERGY: 3548700 6404.8358 12283.5485 5036.6639 246.5712 -113820.8317 1581.3078 2.8991 0.0000 35088.7091 -53176.2964 307.4254 -88265.0054 -53001.2524 309.4886 -11715.3147 298.0362 456605.6371 -23.1204 -18.9135 SMD 3548800 -18.5237 -9.13797 -29.8937 0 0 -15.0292 PRESSURE: 3548800 -11497.7 -472.915 -219.341 -472.915 -12278.3 241.257 -232.532 227.941 -13466.5 GPRESSURE: 3548800 571.245 -273.958 -72.7156 -219.354 -149.61 144.097 -213.005 -8.63693 -1424.62 PRESSAVG: 3548800 753.576 -24.65 -81.8722 -24.65 166.174 67.5386 -98.2586 58.3091 -987.241 GPRESSAVG: 3548800 751.689 -36.8252 -73.3511 -29.3694 171.37 66.2907 -97.1664 48.2041 -985.479 ENERGY: 3548800 6374.1560 12399.6869 5015.2373 232.8760 -113677.8989 1279.4326 2.0217 0.0000 35199.0719 -53175.4166 308.3924 -88374.4885 -52992.1996 309.2855 -12414.1808 -334.3284 457222.7080 -22.4970 -20.8067 SMD 3548900 -18.769 -8.86399 -30.406 0 -0 20.4971 PRESSURE: 3548900 -11635.4 -118.507 -392.794 -118.507 -12751.7 291.683 -400.035 284.98 -13026.3 GPRESSURE: 3548900 798.915 -27.2304 -183.781 74.8006 -71.9029 -73.4822 -345.866 143.945 -998.157 PRESSAVG: 3548900 765.244 2.22243 -30.7616 2.22243 219.202 115.722 -38.5461 104.65 -1015.12 GPRESSAVG: 3548900 759.182 9.0314 -30.2574 8.25348 230.569 107.08 -46.6668 106.539 -1017.15 ENERGY: 3548900 6225.0615 12387.4599 5063.0658 257.3536 -113744.6544 1517.2317 1.9083 0.0000 35148.4897 -53144.0839 307.9492 -88292.5736 -52952.3758 308.8622 -12471.1175 -90.3817 456388.5399 -10.2238 -9.1333 SMD 3549000 -18.87 -9.58259 -30.124 0 -0 0.837057 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3549000 -11076 -230.035 -113.51 -230.035 -11930.1 -189.41 -118.54 -195.946 -13110.4 GPRESSURE: 3549000 1199.72 40.1641 62.7916 -20.809 621.071 -252.699 -41.5407 -150.672 -985.349 PRESSAVG: 3549000 758.273 -51.6927 -85.5836 -51.6927 262.509 55.8606 -90.3212 48.1074 -1064.88 GPRESSAVG: 3549000 756.658 -46.5107 -77.2188 -53.234 250.112 54.0534 -89.687 47.6508 -1067.57 TIMING: 3549000 CPU: 82599.8, 0.0233912/step Wall: 82599.8, 0.0233912/step, 15.9255 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3549000 6304.1243 12265.4955 4968.2015 229.8464 -113787.4299 1507.3260 1.5165 0.0000 35461.3082 -53049.6115 310.6899 -88510.9197 -52860.9787 309.1150 -12038.8344 278.4802 455863.1135 -14.6989 -20.2656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3549000 WRITING COORDINATES TO DCD FILE AT STEP 3549000 WRITING COORDINATES TO RESTART FILE AT STEP 3549000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3549000 FINISHED WRITING RESTART VELOCITIES SMD 3549100 -17.9152 -9.64149 -30.1128 0 0 -0.0125731 PRESSURE: 3549100 -11323 -18.9015 -50.1601 -18.9015 -11763.9 55.1012 -73.3653 44.5782 -13459.8 GPRESSURE: 3549100 913.718 191.927 -148.075 180.73 574.991 -59.8481 -60.948 -131.626 -1255.6 PRESSAVG: 3549100 621.876 40.2224 -69.7325 40.2224 304.46 70.1347 -82.7995 61.3945 -945.612 GPRESSAVG: 3549100 628.002 36.2179 -79.1888 36.7068 301.325 87.3337 -87.5488 52.624 -944.189 ENERGY: 3549100 6282.7681 12378.8880 5033.6629 257.1071 -113648.2999 1444.3792 3.4927 0.0000 35238.2715 -53009.7303 308.7358 -88248.0018 -52823.0968 309.9451 -12182.2040 77.7046 455703.2755 -6.4254 -4.9541 SMD 3549200 -18.0942 -9.36771 -30.3648 0 -0 17.4276 PRESSURE: 3549200 -11666.6 -80.7517 -60.9633 -80.7517 -12327.4 84.1749 -86.8597 76.2268 -13555.9 GPRESSURE: 3549200 581.393 -17.8991 -111.896 122.41 227.398 -19.1447 -136.627 66.0409 -1408.05 PRESSAVG: 3549200 639.568 -42.0634 -49.7683 -42.0634 390.861 122.909 -73.0453 113.502 -1016.4 GPRESSAVG: 3549200 633.024 -47.6855 -54.2322 -33.8993 391.314 113.34 -60.4969 129.891 -1013.95 ENERGY: 3549200 6404.0500 12333.0977 5042.2732 255.7125 -113623.9483 1323.3493 2.4589 0.0000 35360.2266 -52902.7801 309.8043 -88263.0067 -52718.4795 309.9004 -12516.6532 -199.7534 456382.8438 4.6757 3.4616 SMD 3549300 -18.0691 -9.21969 -29.8455 0 0 -18.7226 PRESSURE: 3549300 -11103 145.784 -167.567 145.784 -12000.1 -57.1682 -192.468 -61.8177 -13178.5 GPRESSURE: 3549300 506.593 201.044 89.0057 98.4283 571.131 -122.722 -107.957 -122.566 -1150.85 PRESSAVG: 3549300 577.011 53.3778 -13.0395 53.3778 411.74 61.4971 -42.31 54.3691 -1016.72 GPRESSAVG: 3549300 575.436 60.8616 -4.51022 34.9327 408.468 65.4278 -55.9328 38.6294 -1018.16 ENERGY: 3549300 6370.7172 12365.2352 5036.4811 236.5643 -113324.2964 1128.6626 1.7860 0.0000 35236.6644 -52948.1856 308.7217 -88184.8500 -52764.8517 309.6327 -12093.8707 -24.3764 455961.1829 -9.3224 -11.4179 SMD 3549400 -18.0197 -8.88889 -30.0876 0 0 -1.9722 PRESSURE: 3549400 -11090.3 -320.215 -175.265 -320.215 -11685.7 54.6482 -183.916 53.9312 -12953.1 GPRESSURE: 3549400 495.741 -213.067 -50.4985 21.1434 194.454 95.9782 -85.3643 126.486 -824.021 PRESSAVG: 3549400 556.258 4.59033 51.6871 4.59033 348.355 63.0532 33.5013 57.2005 -980.347 GPRESSAVG: 3549400 559.534 1.51385 46.3103 14.463 352.897 66.9192 39.0823 66.5946 -979.949 ENERGY: 3549400 6363.2489 12341.0157 5036.8337 246.9169 -113495.2042 1144.4593 1.6015 0.0000 35366.1479 -52994.9805 309.8562 -88361.1283 -52810.2740 309.4234 -11909.7032 -44.6086 455844.2700 -25.2448 -22.5059 SMD 3549500 -18.0497 -9.30238 -30.0284 0 0 -6.15432 PRESSURE: 3549500 -12093.7 -196.177 123.69 -196.177 -11756.6 235.332 116.518 220.15 -13870 GPRESSURE: 3549500 15.2014 -95.3499 161.859 -134.533 52.5479 364.142 5.21583 98.596 -1619.71 PRESSAVG: 3549500 686.212 -71.6035 -64.6791 -71.6035 325.718 150.069 -74.3306 142.74 -922.371 GPRESSAVG: 3549500 691.383 -67.8807 -63.85 -67.6493 324.89 147.949 -73.2637 141.683 -919.659 ENERGY: 3549500 6491.7323 12222.9154 5072.4333 243.7731 -113374.5130 1132.8401 1.9954 0.0000 35163.5751 -53045.2483 308.0814 -88208.8234 -52862.3310 309.8640 -12573.4512 -517.3217 457095.1440 29.8529 32.2046 SMD 3549600 -18.2772 -9.37332 -29.8672 0 0 -17.4276 PRESSURE: 3549600 -12090.6 -371.467 -113.344 -371.467 -11711.2 90.6245 -122.8 74.1916 -12631.6 GPRESSURE: 3549600 230.124 -187.532 44.097 -263.845 445.879 149.442 50.6154 -147.687 -774.124 PRESSAVG: 3549600 567.087 -71.7734 30.1641 -71.7734 363.674 127.839 19.4201 113.944 -916.946 GPRESSAVG: 3549600 578.36 -67.1806 30.2389 -69.5374 367.988 125.801 23.628 113.773 -925.747 ENERGY: 3549600 6383.3986 12301.4663 4997.6615 235.0551 -113604.4493 1431.2225 1.9950 0.0000 35223.6436 -53030.0067 308.6077 -88253.6502 -52845.9528 309.1681 -12144.4782 -32.7071 456955.6633 4.6053 6.8671 SMD 3549700 -18.2532 -8.95737 -29.9633 0 0 -10.8145 PRESSURE: 3549700 -11399.1 -155.022 47.9319 -155.022 -11939.8 94.9023 45.6377 74.8712 -13448 GPRESSURE: 3549700 619.282 -47.5985 -118.42 57.9686 369.461 26.1407 -109.486 28.5178 -1218.57 PRESSAVG: 3549700 547.239 -42.984 -2.7737 -42.984 358.168 151.953 -8.61021 133.193 -931.413 GPRESSAVG: 3549700 533.713 -53.2642 -9.88473 -45.0554 363.229 158.813 -21.2359 137.785 -935.876 ENERGY: 3549700 6292.5578 12359.2304 5019.4227 241.6130 -113642.0178 1328.2362 3.7740 0.0000 35387.1055 -53010.0782 310.0398 -88397.1836 -52826.7497 309.4711 -12262.2915 -76.6106 456479.7323 -8.6688 -12.9776 SMD 3549800 -18.3635 -9.36149 -30.2191 0 -0 6.88714 PRESSURE: 3549800 -11549.3 20.2312 634.399 20.2312 -12211.3 268.966 622.703 243.185 -12959 GPRESSURE: 3549800 724.062 -82.716 239.941 -44.4229 577.046 26.7787 303.062 170.739 -671.959 PRESSAVG: 3549800 688.848 -8.7953 11.7224 -8.7953 335.783 231.967 4.69809 210.309 -993.947 GPRESSAVG: 3549800 688.453 -12.0991 9.63228 -10.0594 332.335 226.534 14.6172 207.952 -985.285 ENERGY: 3549800 6324.7722 12198.0145 5000.8459 251.4447 -113617.4052 1314.4071 4.3466 0.0000 35430.6479 -53092.9262 310.4213 -88523.5741 -52905.4935 309.6192 -12239.8666 209.7161 455569.6124 10.2282 11.8343 SMD 3549900 -18.3879 -9.41315 -30.1699 0 -0 3.40044 PRESSURE: 3549900 -11234.2 191.238 283.575 191.238 -12246.3 454.59 274.202 439.575 -13131.5 GPRESSURE: 3549900 728 -7.33785 237.437 202.376 241.129 365.316 14.7242 73.2214 -1066.15 PRESSAVG: 3549900 593.942 -31.6568 154.462 -31.6568 292.782 261.175 148.287 237.758 -959.474 GPRESSAVG: 3549900 590.726 -24.3925 152.457 -38.993 286.841 258.547 144.641 232.18 -965.797 ENERGY: 3549900 6445.1163 12228.5793 5012.0385 244.8197 -113285.6344 1250.1933 3.2795 0.0000 34990.1706 -53111.4371 306.5621 -88101.6078 -52927.8457 308.8458 -12204.0263 -32.3416 456990.0650 -24.2499 -29.4100 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3550000 -18.241 -9.33877 -30.3931 0 -0 18.8374 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3550000 -11777.5 -175.895 12.9666 -175.895 -11882.9 161.849 -14.7661 149.135 -12958 GPRESSURE: 3550000 345.986 -99.4155 120.353 -146.638 394.112 102.585 -64.5384 132.024 -1083.58 PRESSAVG: 3550000 757.668 -63.9108 46.7738 -63.9108 228.25 169.267 30.2864 154.858 -973.818 GPRESSAVG: 3550000 768.461 -61.5774 60.1861 -68.711 221.332 169.682 33.6267 149.839 -980.741 TIMING: 3550000 CPU: 82623, 0.0232584/step Wall: 82623, 0.0232584/step, 15.8287 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3550000 6381.4545 12259.1747 5020.1382 260.5639 -113655.0812 1408.7636 4.9078 0.0000 35257.7654 -53062.3131 308.9066 -88320.0785 -52885.1854 308.9465 -12206.1369 -114.4947 455193.8245 4.0335 3.0176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3550000 WRITING COORDINATES TO DCD FILE AT STEP 3550000 WRITING COORDINATES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART VELOCITIES SMD 3550100 -18.2541 -9.24368 -29.9117 0 0 -14.6823 PRESSURE: 3550100 -11782.8 -50.2835 -26.3699 -50.2835 -12290 80.2252 -63.0868 73.7222 -12766.2 GPRESSURE: 3550100 504.969 -179.255 55.0624 -69.5426 88.8294 182.13 19.3171 136.927 -1135.48 PRESSAVG: 3550100 678.24 -107.379 46.7238 -107.379 270.57 234.519 16.8284 226.297 -972.233 GPRESSAVG: 3550100 680.249 -106.385 45.1385 -96.5793 272.343 243.165 24.7535 228.707 -961.555 ENERGY: 3550100 6319.3511 12245.6637 5082.6754 239.2488 -113718.7068 1448.5038 4.7981 0.0000 35266.8397 -53111.6262 308.9861 -88378.4659 -52923.0790 310.3111 -12279.6242 -180.5614 456027.6110 -7.8077 -2.9878 SMD 3550200 -18.9396 -9.11135 -30.2671 0 -0 9.94185 PRESSURE: 3550200 -11558.6 229.071 -43.8459 229.071 -12225.2 500.52 -72.7104 490.97 -12691.8 GPRESSURE: 3550200 464.496 77.163 -107.28 197.335 147.653 234.866 58.7947 116.225 -905.826 PRESSAVG: 3550200 674.244 -71.7211 12.9127 -71.7211 263.961 90.7888 -19.0959 79.0475 -985.599 GPRESSAVG: 3550200 669.353 -82.0099 15.6236 -62.8343 267.147 87.0977 -30.5789 80.22 -977.556 ENERGY: 3550200 6265.2964 12265.9629 5065.1017 257.0040 -113569.7333 1502.2630 4.2866 0.0000 35132.0307 -53077.7880 307.8050 -88209.8187 -52887.8316 308.8602 -12158.5435 -97.8922 457357.9082 -15.7982 -13.6855 SMD 3550300 -18.6405 -9.17586 -30.2884 0 -0 11.3558 PRESSURE: 3550300 -10853.8 133.094 -3.38577 133.094 -11907 210.837 -19.6899 204.086 -12644 GPRESSURE: 3550300 1290.5 39.7301 6.73692 -12.1777 461.687 79.9965 -204.596 175.433 -611.049 PRESSAVG: 3550300 643.264 -28.7514 53.9606 -28.7514 274.498 60.4348 32.9143 50.2494 -898.724 GPRESSAVG: 3550300 636.882 -22.7745 43.4803 -35.5996 276.435 46.0177 26.0563 53.7495 -901.083 ENERGY: 3550300 6272.0267 12313.0217 4967.0869 259.6577 -113824.9005 1680.6561 2.6755 0.0000 35220.6355 -53109.1404 308.5813 -88329.7759 -52924.1204 308.3810 -11801.5796 380.3778 456293.0411 6.3461 4.0779 SMD 3550400 -18.1594 -9.35786 -30.0072 0 0 -8.25204 PRESSURE: 3550400 -11348 -37.7103 372.588 -37.7103 -12125 256.836 368.641 250.127 -13024.9 GPRESSURE: 3550400 974.862 32.3795 356.957 200.197 500.443 106.657 200.546 158.944 -836.422 PRESSAVG: 3550400 671.002 -26.3129 9.37641 -26.3129 247.911 83.3913 2.68662 77.3151 -918.649 GPRESSAVG: 3550400 673.361 -26.3494 9.17092 -28.3138 247.814 100.647 15.6792 73.1332 -919.514 ENERGY: 3550400 6327.6016 12217.1549 4982.0453 243.9701 -113860.5322 1666.2585 3.2827 0.0000 35260.1335 -53160.0856 308.9274 -88420.2191 -52978.2478 309.2228 -12165.9605 212.9611 456154.9657 0.0879 0.5538 SMD 3550500 -17.8565 -9.37316 -29.957 0 0 -11.8106 PRESSURE: 3550500 -11519.8 -448.246 325.651 -448.246 -11857.7 215.665 304.9 210.927 -12964.9 GPRESSURE: 3550500 865.881 -192.581 125.408 -69.9995 545.196 87.0591 126.645 183.844 -762.748 PRESSAVG: 3550500 734.574 -63.4928 55.8231 -63.4928 228.353 119.013 41.5481 115.446 -937.918 GPRESSAVG: 3550500 739.28 -64.5093 56.1782 -56.7624 227.863 116.745 44.7439 123.92 -941.413 ENERGY: 3550500 6305.9101 12244.3467 5002.8825 252.2089 -113650.9604 1409.2874 3.7708 0.0000 35265.1082 -53167.4459 308.9709 -88432.5541 -52978.8526 309.6391 -12114.1140 216.1096 456263.3550 8.3364 8.5767 SMD 3550600 -17.9258 -9.35329 -29.9589 0 0 -11.7466 PRESSURE: 3550600 -11616 -283.133 279.102 -283.133 -11962.8 200.381 270.651 194.701 -13054.2 GPRESSURE: 3550600 632.93 90.6759 161.391 -10.2223 276.252 182.999 108.623 224.567 -907.67 PRESSAVG: 3550600 563.537 -31.3943 48.3329 -31.3943 358.796 172.271 30.7312 161.527 -888.91 GPRESSAVG: 3550600 561.688 -28.3829 54.5888 -40.3207 365.624 167.438 20.5153 158.06 -895.755 ENERGY: 3550600 6346.0551 12267.2215 4971.0309 238.5146 -113363.1434 1225.9485 3.6257 0.0000 35136.5734 -53174.1737 307.8448 -88310.7471 -52984.0420 308.8242 -12210.9986 0.5039 456133.8079 11.1410 10.5189 SMD 3550700 -18.2778 -9.37525 -30.1227 0 0 -0.435749 PRESSURE: 3550700 -11317.9 425.362 -62.7336 425.362 -11726.3 13.084 -70.762 8.62731 -13348.7 GPRESSURE: 3550700 853.483 368.721 -80.8212 294.668 549.933 -22.8143 -182.246 -40.9289 -1236.2 PRESSAVG: 3550700 750.611 6.5367 -28.8956 6.5367 301.906 128.179 -37.5498 123.679 -1052.67 GPRESSAVG: 3550700 745.524 1.35613 -25.5665 12.5233 293.709 127.548 -40.0222 120.918 -1043.58 ENERGY: 3550700 6422.5865 12274.2516 4970.4772 237.2756 -113642.5131 1403.6565 3.4405 0.0000 35140.1773 -53190.6479 307.8764 -88330.8251 -53005.7716 308.3972 -12131.0068 55.7402 456673.4732 -0.0513 -1.4481 SMD 3550800 -18.6269 -9.25457 -30.1407 0 -0 0.741315 PRESSURE: 3550800 -11166.5 -241.008 147.119 -241.008 -11771.6 587.588 136.035 596.962 -12680.7 GPRESSURE: 3550800 767.122 -266.936 84.0389 -187.42 407.647 222.756 37.79 223.784 -816.355 PRESSAVG: 3550800 838.092 105.35 126.684 105.35 174.512 176.362 117.656 177.981 -1037.16 GPRESSAVG: 3550800 836.576 110.384 120.753 93.603 176.4 174.363 120.726 179.681 -1036.48 ENERGY: 3550800 6364.3499 12174.2875 4985.3141 250.9780 -113566.8919 1442.4396 3.4943 0.0000 35149.9462 -53196.0823 307.9620 -88346.0285 -53004.7082 308.6017 -11872.9214 119.4716 457438.5955 -8.1864 -7.8362 SMD 3550900 -18.8287 -9.12051 -29.796 0 0 -23.2784 PRESSURE: 3550900 -11633.7 -287.105 302.432 -287.105 -12418.8 189.193 281.788 194.449 -13615.1 GPRESSURE: 3550900 617.935 -192.885 -82.2819 -222.211 166.938 41.4253 -192.241 49.3043 -1520.66 PRESSAVG: 3550900 709.565 87.5852 110.379 87.5852 203.289 166.701 96.2981 175.717 -916.791 GPRESSAVG: 3550900 707.246 90.9033 107.074 101.437 208.866 172.82 93.9303 173.387 -919.629 ENERGY: 3550900 6432.9996 12220.7288 4930.8456 260.7606 -113844.2529 1484.4212 3.0657 0.0000 35306.4322 -53204.9993 309.3330 -88511.4314 -53024.3515 308.5759 -12555.8586 -245.2634 457436.7134 -1.3124 -1.1721 SMD 3551000 -18.5867 -9.3094 -29.7203 0 0 -28.6045 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3551000 -11224.8 159.18 -125.566 159.18 -12370.4 335.556 -137.619 330.63 -13155.6 GPRESSURE: 3551000 897.854 -14.373 -290.105 34.3657 139.59 148.18 -401.101 51.7094 -901.096 PRESSAVG: 3551000 747.623 49.3689 3.55509 49.3689 325.713 50.7462 -14.2234 50.7582 -1102.76 GPRESSAVG: 3551000 755.434 38.9842 9.11016 52.4038 324.288 53.3221 -16.198 54.317 -1100.43 TIMING: 3551000 CPU: 82646.3, 0.0232265/step Wall: 82646.3, 0.0232265/step, 15.8005 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3551000 6463.3818 12169.8085 5044.4727 261.6188 -113338.3960 1233.5179 2.5208 0.0000 34991.1950 -53171.8806 306.5711 -88163.0755 -52994.4565 308.5551 -12250.2791 45.4492 457688.6762 -9.8081 -6.9036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3551000 WRITING COORDINATES TO DCD FILE AT STEP 3551000 WRITING COORDINATES TO RESTART FILE AT STEP 3551000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3551000 FINISHED WRITING RESTART VELOCITIES SMD 3551100 -18.2575 -9.40061 -29.9493 0 0 -12.7618 PRESSURE: 3551100 -10971.2 -220.716 360.863 -220.716 -12192.7 329.823 360.517 322.772 -13110.1 GPRESSURE: 3551100 1007.32 -159.44 176.049 -129.273 119.469 97.3801 22.7976 26.0325 -1013.43 PRESSAVG: 3551100 660.982 24.7753 70.7694 24.7753 326.781 -12.0456 64.3344 -16.8497 -1018.64 GPRESSAVG: 3551100 664.795 27.5385 68.7172 16.582 322.503 -9.81792 66.6779 -18.2307 -1024.76 ENERGY: 3551100 6297.1494 12201.9417 4973.7125 234.9140 -113574.1267 1389.3121 2.3545 0.0000 35358.4862 -53116.2563 309.7891 -88474.7425 -52924.1009 308.1760 -12091.3185 37.7846 457221.0478 -10.2937 -12.4870 SMD 3551200 -17.9849 -9.66092 -29.8021 0 0 -23.0582 PRESSURE: 3551200 -11404.8 223.953 202.568 223.953 -12380.9 -194.991 188.401 -197.505 -13149.4 GPRESSURE: 3551200 787.095 96.1904 116.32 162.888 281.301 19.0759 170.106 54.8178 -1111.21 PRESSAVG: 3551200 654.07 49.1265 31.865 49.1265 265.151 -37.1554 23.8296 -44.5162 -964.138 GPRESSAVG: 3551200 659.309 45.0311 34.5809 38.3668 269.497 -43.0391 30.1309 -41.3725 -961.731 ENERGY: 3551200 6458.2342 12184.0999 4980.4444 210.6797 -113484.2107 1232.6759 1.5855 0.0000 35290.3617 -53126.1294 309.1922 -88416.4911 -52946.2830 308.8297 -12311.7144 -14.2716 456792.1424 -14.9726 -10.9751 SMD 3551300 -17.8472 -9.82599 -30.0159 0 0 -8.27369 PRESSURE: 3551300 -11380.4 193.163 11.5222 193.163 -12203.6 233.303 0.835204 230.205 -13020.7 GPRESSURE: 3551300 544.08 181.545 -28.9969 97.5509 103.119 312.747 1.62457 187.557 -910.34 PRESSAVG: 3551300 713.147 96.0931 109.312 96.0931 345.533 54.0571 93.6809 49.9812 -1015.43 GPRESSAVG: 3551300 703.91 101.357 105.025 113.655 339.869 59.761 96.7049 53.7647 -1016.25 ENERGY: 3551300 6399.7704 12267.6728 5008.3281 231.1516 -113205.9393 1136.4023 0.9535 0.0000 35014.1258 -53147.5348 306.7720 -88161.6606 -52964.0332 309.0106 -12201.5566 -87.7136 456523.8334 14.4179 9.1768 SMD 3551400 -17.5864 -9.80801 -30.4272 0 -0 20.2297 PRESSURE: 3551400 -12232 195.592 -378.87 195.592 -12140 163.095 -402.04 163.537 -12707.5 GPRESSURE: 3551400 208.285 98.48 -246.485 175.646 197.597 45.9137 -176.528 103.523 -895.518 PRESSAVG: 3551400 726.441 36.7821 39.8922 36.7821 266.319 26.9844 18.0968 25.6683 -1045.4 GPRESSAVG: 3551400 729.374 32.4066 42.6156 34.0836 268.364 22.9164 11.5049 22.5362 -1051.53 ENERGY: 3551400 6366.1810 12327.0099 4983.9428 240.0681 -113463.5725 1256.1665 1.1030 0.0000 35162.8929 -53126.2083 308.0754 -88289.1012 -52942.0147 309.0505 -12359.8152 -163.2120 456625.6349 -17.5460 -17.9323 SMD 3551500 -17.8454 -10.0146 -30.4495 0 -0 21.7102 PRESSURE: 3551500 -11087 -31.9422 -137.108 -31.9422 -11528.6 74.3587 -163.149 74.4076 -12597.4 GPRESSURE: 3551500 1006.33 95.9026 -305.776 -48.3843 732.945 165.064 -269.609 -122.252 -505.532 PRESSAVG: 3551500 721.488 48.2565 12.4283 48.2565 343.518 86.7018 -13.4036 84.9986 -1061.79 GPRESSAVG: 3551500 722.85 52.4275 8.03955 40.3523 338.26 91.8371 -1.15809 74.1248 -1047.49 ENERGY: 3551500 6381.2868 12287.9859 4992.7265 243.8441 -113302.0693 1325.6214 1.6075 0.0000 35018.1977 -53050.7995 306.8077 -88068.9973 -52863.3089 309.0119 -11737.6488 411.2461 457794.9373 1.0735 4.5404 SMD 3551600 -18.3322 -9.77788 -29.9803 0 0 -10.958 PRESSURE: 3551600 -11413.3 32.4744 197.338 32.4744 -12285 293.869 168.592 287.273 -12878.2 GPRESSURE: 3551600 696.279 156.475 4.87987 174.056 107.902 196.189 4.42512 324.335 -809.691 PRESSAVG: 3551600 702.149 -99.7345 50.7228 -99.7345 207.849 -0.668688 21.3262 -4.71458 -923.091 GPRESSAVG: 3551600 700.715 -95.7534 53.3172 -93.4219 212.886 -7.66207 13.1783 1.49094 -936.099 ENERGY: 3551600 6364.3322 12187.1357 4981.6275 241.6137 -113530.4115 1297.7730 2.0589 0.0000 35426.0337 -53029.8368 310.3809 -88455.8706 -52843.3626 308.7877 -12192.1763 -1.8366 456601.9433 -4.3643 -7.4993 SMD 3551700 -18.6093 -9.36823 -30.0205 0 0 -8.23403 PRESSURE: 3551700 -11226.7 -150.735 -14.8637 -150.735 -11841 213.908 -35.8021 207.036 -12926.8 GPRESSURE: 3551700 924.534 -19.1412 -55.6719 -14.7324 209.731 213.585 78.0297 131.312 -1121.25 PRESSAVG: 3551700 644.376 -37.455 25.3372 -37.455 377.913 57.6249 1.75948 51.6704 -1033.81 GPRESSAVG: 3551700 637.348 -30.5536 22.3657 -36.8167 378.672 67.0317 3.22284 48.403 -1039.16 ENERGY: 3551700 6392.1871 12146.5408 4990.7325 244.7354 -113482.4138 1551.7322 1.4772 0.0000 35157.2851 -52997.7235 308.0263 -88155.0086 -52811.8783 309.0088 -11998.1628 4.3390 457410.0914 -3.8402 -7.7136 SMD 3551800 -18.1274 -9.0212 -29.964 0 0 -12.2255 PRESSURE: 3551800 -11829.1 -89.3482 -202.074 -89.3482 -12280.9 -188.717 -216.684 -191.678 -12848.6 GPRESSURE: 3551800 280.984 -43.8897 -146.728 2.66793 -252.136 -162.578 -124.727 -112.834 -1209.77 PRESSAVG: 3551800 631.329 32.3488 35.4152 32.3488 346.882 -53.8432 14.3022 -58.9502 -936.526 GPRESSAVG: 3551800 632.15 28.3281 43.5878 28.0539 348.006 -54.8647 13.5516 -43.5117 -929.913 ENERGY: 3551800 6369.5324 12307.2368 5018.7475 234.7482 -113077.1486 1016.5353 1.1573 0.0000 35158.3687 -52970.8223 308.0358 -88129.1911 -52779.4764 308.2606 -12319.5561 -393.6420 458453.8089 13.8949 16.7476 SMD 3551900 -18.4571 -9.02888 -30.0288 0 0 -7.79375 PRESSURE: 3551900 -11586.4 -85.933 -250.541 -85.933 -11891.3 -20.6774 -266.416 -17.1781 -12328.6 GPRESSURE: 3551900 597.868 -35.1401 -99.3961 35.5778 198.811 -151.029 -12.8019 -167.456 -424.909 PRESSAVG: 3551900 594.757 -11.1715 40.7161 -11.1715 336.898 4.26398 29.6779 2.63956 -870.682 GPRESSAVG: 3551900 597.631 -20.0741 40.2901 -15.7249 344.112 -3.38889 42.0664 -9.08736 -868.95 ENERGY: 3551900 6383.2111 12226.8313 5003.2585 239.8107 -113677.1713 1603.4671 1.3019 0.0000 35312.9781 -52906.3127 309.3904 -88219.2908 -52721.0856 309.1290 -11935.3991 123.9237 457338.2858 20.3243 24.2645 SMD 3552000 -18.0698 -9.29026 -29.5404 0 0 -41.7959 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3552000 -11408.7 122.836 203.007 122.836 -11776.4 -367.039 193.017 -370.134 -12593.4 GPRESSURE: 3552000 929.163 26.5498 105.518 123.115 290.078 -124.076 234.802 -263.291 -465.856 PRESSAVG: 3552000 624.463 7.70887 29.443 7.70887 280.247 9.68304 14.1796 9.55949 -951.185 GPRESSAVG: 3552000 624.373 7.82898 32.3927 10.8852 278.371 13.1556 5.90546 3.61303 -949.725 TIMING: 3552000 CPU: 82669.5, 0.0232799/step Wall: 82669.5, 0.0232799/step, 15.8303 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3552000 6381.0971 12114.1284 5020.7298 251.8782 -113491.7734 1376.0406 0.7132 0.0000 35339.4199 -53007.7662 309.6220 -88347.1861 -52817.0856 309.3043 -11926.1727 251.1285 457876.1914 -15.4917 -15.6603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3552000 WRITING COORDINATES TO DCD FILE AT STEP 3552000 WRITING COORDINATES TO RESTART FILE AT STEP 3552000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3552000 FINISHED WRITING RESTART VELOCITIES SMD 3552100 -17.8616 -9.38249 -29.6712 0 0 -32.7836 PRESSURE: 3552100 -11793.7 -378.216 -187.689 -378.216 -11556.6 -209.787 -177.755 -223.887 -12961.9 GPRESSURE: 3552100 553.5 -132.978 -51.0339 18.0938 483.228 -187.144 -191.826 1.63929 -965.15 PRESSAVG: 3552100 651.917 -4.73626 24.7558 -4.73626 324.557 -39.4182 23.8108 -47.3049 -926.614 GPRESSAVG: 3552100 662.772 6.21861 11.0182 -2.25501 312.765 -37.9998 31.313 -44.5719 -924.821 ENERGY: 3552100 6319.1224 12259.4831 5085.2996 257.5909 -113273.6754 1184.0892 1.3290 0.0000 35251.4166 -52915.3447 308.8510 -88166.7613 -52725.9950 309.3171 -12104.0348 23.8593 457871.0593 16.6199 16.9054 SMD 3552200 -18.1857 -9.55971 -29.6272 0 0 -35.9095 PRESSURE: 3552200 -12137 122.817 -368.23 122.817 -12243.9 -19.8003 -366.188 -32.9358 -13389.8 GPRESSURE: 3552200 79.6599 116.151 -96.795 -78.7665 11.3029 -55.2955 -223.602 -53.8175 -1384.67 PRESSAVG: 3552200 580.592 96.2661 56.2242 96.2661 468.124 18.0775 62.4324 1.62129 -1009.92 GPRESSAVG: 3552200 579.885 86.2088 68.9261 93.9486 468.004 5.85411 48.9289 9.94205 -1007.9 ENERGY: 3552200 6380.5700 12287.4621 5007.2274 260.9119 -113202.4342 1126.1645 0.5431 0.0000 35298.4108 -52841.1445 309.2627 -88139.5553 -52662.3128 309.2160 -12590.2044 -431.2356 457563.4971 12.9328 13.3311 LDB: ============= START OF LOAD BALANCING ============== 82718.7 LDB: ============== END OF LOAD BALANCING =============== 82718.7 SMD 3552300 -18.1246 -9.41085 -29.5447 0 0 -41.7054 PRESSURE: 3552300 -12190.4 -365.506 280.466 -365.506 -11723.5 165.492 278.568 155.246 -13096.4 GPRESSURE: 3552300 194.453 -217.337 328.23 -154.489 655.037 40.6236 257.42 173.25 -870.971 PRESSAVG: 3552300 470.751 -36.4813 57.8639 -36.4813 317.493 44.1843 60.2343 31.053 -881.417 GPRESSAVG: 3552300 466.416 -42.3849 53.7971 -33.9649 318.898 47.2354 63.0096 30.0852 -889.384 ENERGY: 3552300 6371.1722 12224.4041 5046.1432 259.8881 -113087.1197 1089.4037 0.2796 0.0000 35259.4349 -52836.3938 308.9212 -88095.8287 -52650.1996 309.4411 -12336.7530 -7.1602 457589.3189 -31.0577 -34.6901 LDB: ============= START OF LOAD BALANCING ============== 82721 LDB: TIME 82721 LOAD: AVG 1.52649 MAX 1.57156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.24572 LDB: TIME 82721 LOAD: AVG 1.52649 MAX 1.57156 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.24572 LDB: ============== END OF LOAD BALANCING =============== 82721 SMD 3552400 -18.2033 -9.46785 -29.6046 0 0 -37.6174 PRESSURE: 3552400 -11859.4 -1.16808 -66.928 -1.16808 -11665.3 171.65 -67.1521 169.201 -13031.4 GPRESSURE: 3552400 456.135 -4.45462 -8.21978 178.538 492.37 103.126 -93.5166 -15.8545 -952.972 PRESSAVG: 3552400 530.738 -2.59682 132.44 -2.59682 417.262 0.469762 133.722 -6.69708 -957.389 GPRESSAVG: 3552400 529.244 5.48568 137.597 2.80541 412.08 11.8757 130.883 -5.10574 -948.202 ENERGY: 3552400 6360.0746 12193.6592 4982.3088 253.3908 -113203.3151 1171.4930 0.1615 0.0000 35348.4521 -52893.7750 309.7012 -88242.2272 -52705.7914 309.4386 -12185.3810 -1.4889 456887.1665 -3.1296 -2.2925 SMD 3552500 -18.4471 -9.7333 -29.6318 0 0 -35.7953 PRESSURE: 3552500 -11682.1 -100.531 224.734 -100.531 -11507.4 10.1017 212.115 8.97239 -13217.8 GPRESSURE: 3552500 530.023 -77.8994 136.69 -340.396 504.463 -22.9253 159.906 -34.2835 -1229.73 PRESSAVG: 3552500 578.248 -49.0368 -32.727 -49.0368 332.261 134.028 -39.7123 129.963 -947.084 GPRESSAVG: 3552500 578.641 -45.3945 -32.7453 -55.5396 336.78 133.508 -42.702 133.962 -958.595 ENERGY: 3552500 6387.6736 12244.2038 5036.8084 256.6603 -113126.1416 1190.1229 0.3220 0.0000 35163.3442 -52847.0066 308.0794 -88010.3507 -52667.5158 309.8452 -12135.7575 -65.0830 457269.2633 -12.1919 -14.3912 SMD 3552600 -18.0815 -9.65714 -29.617 0 0 -36.8939 PRESSURE: 3552600 -11150.3 73.4518 -161.425 73.4518 -11696.1 -270.146 -181.156 -280.693 -13424 GPRESSURE: 3552600 878.105 170.181 -46.1821 76.1039 609.778 -69.5261 -33.7523 -199.013 -939.085 PRESSAVG: 3552600 571.993 9.28189 37.6001 9.28189 381.153 -23.955 22.3453 -26.8022 -866.348 GPRESSAVG: 3552600 576.124 -0.875118 41.7293 13.85 388 -29.4376 19.2234 -27.3865 -873.547 ENERGY: 3552600 6375.9274 12237.9579 5034.3524 271.8938 -113106.9794 1239.6363 0.8860 0.0000 35066.3316 -52879.9940 307.2294 -87946.3256 -52696.4501 308.6208 -12090.1365 182.9330 458110.0889 28.9324 30.1924 SMD 3552700 -17.9183 -9.35431 -29.6539 0 0 -34.3971 PRESSURE: 3552700 -11359.8 -109.848 161.204 -109.848 -11533.5 -47.8047 143.527 -54.5877 -12755.2 GPRESSURE: 3552700 898.297 11.028 115.917 115.86 780.7 211.412 254.749 37.1871 -643.44 PRESSAVG: 3552700 592.925 86.4203 34.7294 86.4203 372.698 4.70885 17.9579 -3.16966 -958.334 GPRESSAVG: 3552700 588.217 91.0174 28.2601 76.6967 370.858 16.508 16.1179 -8.62004 -954.303 ENERGY: 3552700 6293.3179 12224.7445 4983.3221 288.0265 -113268.5206 1461.8503 2.3232 0.0000 35220.9905 -52793.9457 308.5844 -88014.9361 -52610.9210 309.0749 -11882.8412 345.1858 457429.5864 2.4296 1.5905 SMD 3552800 -18.0654 -9.40427 -29.6267 0 0 -36.3605 PRESSURE: 3552800 -11093.1 123.887 225.911 123.887 -11728.3 -329.824 213.831 -337.853 -13110 GPRESSURE: 3552800 802.121 126.972 65.3264 238.65 203.131 -239.847 263.025 -314.736 -1260.67 PRESSAVG: 3552800 645.892 5.00784 11.9599 5.00784 449.15 -48.5183 -2.18323 -58.9759 -1025.37 GPRESSAVG: 3552800 643.104 12.8524 10.3259 17.3179 442.875 -55.7667 5.09147 -56.7393 -1018.14 ENERGY: 3552800 6419.2921 12236.9486 5004.6596 247.9738 -113175.6984 1284.6427 2.5546 0.0000 35232.5331 -52747.0939 308.6855 -87979.6270 -52563.4219 309.0635 -11977.1455 -85.1385 456802.1292 23.2231 22.6116 SMD 3552900 -18.0513 -9.95132 -29.8891 0 0 -18.1946 PRESSURE: 3552900 -11910.3 -46.078 150.834 -46.078 -12469.9 -40.2838 137.868 -47.0503 -12918.4 GPRESSURE: 3552900 498.895 -3.56941 24.553 193.984 -200.393 -50.9833 163.957 -56.8932 -1175.82 PRESSAVG: 3552900 626.945 0.241776 55.0578 0.241776 355.444 -78.6509 38.4174 -89.0848 -962.763 GPRESSAVG: 3552900 625.056 -7.86952 52.0114 -3.31886 359.238 -89.1729 39.1603 -82.3778 -965.914 ENERGY: 3552900 6468.7760 12120.1792 5018.5117 256.1891 -112937.0567 954.7851 1.7557 0.0000 35290.7266 -52826.1334 309.1954 -88116.8600 -52647.0355 310.1291 -12432.8504 -292.4392 456664.1682 6.5420 6.1267 SMD 3553000 -18.4287 -9.92495 -29.7857 0 0 -25.453 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3553000 -11337.7 75.005 -1.13781 75.005 -11875.8 65.9373 -10.2848 71.3133 -12981.8 GPRESSURE: 3553000 871.778 -5.69274 -138.782 65.6917 11.8065 179.969 34.2659 254.459 -976.047 PRESSAVG: 3553000 662.468 59.0151 29.8605 59.0151 282.341 -11.7377 18.9893 -14.251 -928.328 GPRESSAVG: 3553000 664.335 59.4631 33.9381 53.6839 284.855 -2.41624 20.7103 -26.702 -924.019 TIMING: 3553000 CPU: 82692.8, 0.0233013/step Wall: 82692.8, 0.0233013/step, 15.8384 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3553000 6330.7545 12161.3108 5048.0117 242.5178 -112758.3679 994.8903 1.5074 0.0000 35158.8891 -52820.4864 308.0403 -87979.3754 -52626.9718 308.7949 -12065.1002 -30.8210 457752.8922 5.4935 8.3904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3553000 WRITING COORDINATES TO DCD FILE AT STEP 3553000 WRITING COORDINATES TO RESTART FILE AT STEP 3553000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3553000 FINISHED WRITING RESTART VELOCITIES SMD 3553100 -18.2817 -9.56549 -29.5192 0 0 -44.0382 PRESSURE: 3553100 -11353.4 169.443 -505.439 169.443 -11566.9 -382.941 -511.921 -380.371 -12508.3 GPRESSURE: 3553100 935.116 131.497 -439.661 64.4331 551.436 -214.489 -549.612 -328.915 -476.706 PRESSAVG: 3553100 694.15 98.8708 -50.2414 98.8708 317.347 -20.8691 -59.5583 -15.4559 -987.078 GPRESSAVG: 3553100 684.208 102.187 -46.0871 102.018 318.097 -24.6385 -59.7417 -17.0839 -989.018 ENERGY: 3553100 6343.5584 12175.1358 5051.6170 247.1250 -113340.0679 1255.9917 0.9369 0.0000 35449.0570 -52816.6460 310.5826 -88265.7030 -52624.0327 309.0441 -11809.5223 336.6153 457032.9846 8.1398 4.4293 SMD 3553200 -18.4311 -9.41458 -29.7231 0 0 -29.9358 PRESSURE: 3553200 -11771.5 363.1 13.8463 363.1 -12104.9 -288.528 13.1543 -285.071 -13527.7 GPRESSURE: 3553200 365.098 273.012 17.8138 206.445 197.818 -56.4611 113.299 -252.209 -1326.05 PRESSAVG: 3553200 655.398 -17.656 75.8701 -17.656 245.019 -57.6484 70.9393 -54.0111 -990.932 GPRESSAVG: 3553200 663.481 -27.0049 79.6729 -11.4645 253.456 -54.4074 71.7185 -52.7356 -993.981 ENERGY: 3553200 6348.7252 12084.8893 5045.5375 273.9501 -113068.0994 1166.3642 0.8702 0.0000 35310.9079 -52836.8548 309.3722 -88147.7627 -52647.0290 309.0969 -12468.0298 -254.3789 457887.0830 -30.1718 -25.6813 SMD 3553300 -18.5122 -9.63553 -29.4557 0 0 -48.5862 PRESSURE: 3553300 -11017.5 38.7505 107.181 38.7505 -11209.8 235.591 105.652 239.8 -13294.1 GPRESSURE: 3553300 959.277 -60.2711 27.2975 -69.669 811.191 270.483 -8.41442 -84.3434 -1012.06 PRESSAVG: 3553300 793.549 69.5566 -29.6941 69.5566 424.359 -5.15127 -30.4921 3.90317 -1121.55 GPRESSAVG: 3553300 787.619 83.3086 -34.8065 74.0826 419.21 -8.30006 -39.6686 1.98342 -1117.2 ENERGY: 3553300 6377.1047 12254.8946 5057.8520 253.8544 -113233.8785 1269.9433 0.8205 0.0000 35165.6469 -52853.7621 308.0995 -88019.4090 -52673.0381 309.6334 -11840.4619 252.8042 456686.4392 32.1208 29.8750 SMD 3553400 -17.8171 -9.84537 -29.808 0 0 -24.1818 PRESSURE: 3553400 -11602.9 -196.046 23.9642 -196.046 -11793.4 -138.49 25.6673 -134.283 -13009.8 GPRESSURE: 3553400 616.909 -245.362 -104.241 -201.648 396.172 -229.477 24.0481 -116.935 -973.447 PRESSAVG: 3553400 777.595 -73.0634 46.8618 -73.0634 388.008 -0.0465657 50.4608 4.7743 -1141.41 GPRESSAVG: 3553400 783.339 -68.2215 49.4873 -83.6794 383.454 -2.33751 49.1088 5.09995 -1143.81 ENERGY: 3553400 6357.3259 12180.6162 5013.5712 263.7299 -113203.1941 1433.8685 0.9760 0.0000 35126.0065 -52827.1000 307.7522 -87953.1065 -52640.8465 309.1718 -12135.3856 13.2112 457572.8641 8.0632 7.6622 SMD 3553500 -17.8263 -9.66923 -30.0673 0 0 -6.23267 PRESSURE: 3553500 -11459 -440.406 208.264 -440.406 -11803.7 24.7592 212.062 23.8551 -12618.3 GPRESSURE: 3553500 677.274 -80.3214 112.122 -265.206 374.46 44.3237 128.944 -31.195 -897.667 PRESSAVG: 3553500 711.013 -5.94536 32.5802 -5.94536 319.372 77.1668 33.9356 78.5693 -1051.45 GPRESSAVG: 3553500 709.18 -22.1111 33.0176 -7.54558 321.228 76.1832 42.1924 88.4066 -1056.38 ENERGY: 3553500 6374.0244 12220.1191 5011.4375 262.0279 -112959.8035 1154.5172 0.6197 0.0000 35052.4355 -52884.6222 307.1076 -87937.0577 -52706.2104 308.9875 -11960.3314 51.3557 458200.5058 -7.0209 -8.6576 SMD 3553600 -18.222 -9.59164 -29.5839 0 0 -39.89 PRESSURE: 3553600 -11019.9 -293.924 146.922 -293.924 -11783.3 3.40107 152.929 -3.60909 -12993.1 GPRESSURE: 3553600 871.598 -220.389 226.595 -46.3681 342.971 -87.4044 59.0379 -171.289 -897.688 PRESSAVG: 3553600 745.992 -123.503 21.3597 -123.503 390.699 -8.85231 24.2596 -14.7518 -1042.62 GPRESSAVG: 3553600 738.681 -115.637 15.2776 -118.899 387.932 -2.33905 21.7173 -19.1006 -1030.75 ENERGY: 3553600 6263.5789 12214.5185 5068.0074 241.9016 -113398.7826 1535.9582 0.3927 0.0000 35213.5790 -52860.8464 308.5195 -88074.4254 -52665.4775 309.3374 -11932.0761 105.6268 457999.4277 31.3581 31.9558 SMD 3553700 -18.6042 -9.25205 -29.3364 0 0 -57.1502 PRESSURE: 3553700 -11813.9 -18.6287 -185.2 -18.6287 -12368.1 232.637 -188.432 207.445 -12977 GPRESSURE: 3553700 433.166 -198.131 57.1285 -122.16 -144.249 -24.8486 -21.5326 69.4987 -936.351 PRESSAVG: 3553700 708.111 -71.9564 -104.721 -71.9564 262.161 123.218 -104.94 108.44 -1026.49 GPRESSAVG: 3553700 712.335 -76.3285 -99.7813 -75.0319 267.544 119.08 -112.082 107.175 -1029.26 ENERGY: 3553700 6328.2560 12138.2082 5109.3972 276.7574 -113093.3252 1258.9755 2.6859 0.0000 35129.3670 -52849.6780 307.7817 -87979.0450 -52660.0690 309.0900 -12386.3142 -215.8113 458667.4718 -18.7404 -16.4609 SMD 3553800 -18.4181 -9.17003 -29.3272 0 0 -57.8655 PRESSURE: 3553800 -11043.7 146.175 41.5537 146.175 -12016.7 78.7229 36.1889 61.6172 -12906.5 GPRESSURE: 3553800 1047.74 -74.2871 43.1959 167.954 477.378 135.31 52.8268 42.8796 -746.319 PRESSAVG: 3553800 744.23 -44.8412 -92.5519 -44.8412 351.614 -20.6947 -94.6285 -42.8223 -1043.35 GPRESSAVG: 3553800 749.347 -38.7911 -101.466 -46.3539 352.375 -12.7539 -84.2702 -35.6765 -1044.43 ENERGY: 3553800 6294.5016 12227.1953 5014.2030 259.3005 -113166.6747 1332.5100 1.5866 0.0000 35241.1006 -52796.2770 308.7606 -88037.3776 -52606.7984 309.0025 -11988.9705 259.5989 458581.5934 17.4994 19.0969 SMD 3553900 -18.2973 -9.35968 -29.8965 0 0 -18.3765 PRESSURE: 3553900 -11734.8 -209.763 -116.701 -209.763 -12666.7 -90.0866 -118.873 -98.4083 -13457.5 GPRESSURE: 3553900 378.069 -169.94 -184.584 70.5607 -49.0181 -100.61 -115.139 -47.3248 -1414.03 PRESSAVG: 3553900 798.257 -86.8993 -90.4909 -86.8993 260.031 51.7785 -90.1337 41.4887 -1090.16 GPRESSAVG: 3553900 790.381 -84.6486 -74.1781 -80.8433 258.324 51.727 -98.3759 38.7551 -1092.14 ENERGY: 3553900 6360.3138 12323.6322 5008.4871 249.6794 -113226.1123 1290.7328 0.7439 0.0000 35237.9163 -52754.6068 308.7327 -87992.5231 -52575.4387 309.1141 -12619.6951 -361.6606 458315.3265 -10.6253 -14.4778 SMD 3554000 -18.5439 -9.30314 -30.0885 0 0 -5.10386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3554000 -11283.5 -369.588 150.212 -369.588 -12093.6 273.567 157.01 273.369 -13226 GPRESSURE: 3554000 768.297 -251.05 200.548 -126.779 419.794 323.928 220.154 265.195 -967.242 PRESSAVG: 3554000 771.708 -135.337 43.128 -135.337 364.011 16.2075 44.6529 15.5352 -1159.55 GPRESSAVG: 3554000 769.878 -130.98 36.0225 -123.35 369.436 20.0985 52.281 19.6089 -1164.38 TIMING: 3554000 CPU: 82716.2, 0.0233117/step Wall: 82716.2, 0.0233117/step, 15.839 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3554000 6444.1797 12305.7534 5045.7040 244.6637 -113274.8590 1357.6541 0.9747 0.0000 35082.8734 -52793.0560 307.3743 -87875.9294 -52614.9940 309.4458 -12201.0325 73.6163 457630.8140 -7.9443 -8.3557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3554000 WRITING COORDINATES TO DCD FILE AT STEP 3554000 WRITING COORDINATES TO RESTART FILE AT STEP 3554000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3554000 FINISHED WRITING RESTART VELOCITIES SMD 3554100 -18.3045 -9.44979 -29.7062 0 0 -31.7366 PRESSURE: 3554100 -11403.8 -214.886 -122.572 -214.886 -12732.2 145.433 -127.319 143.405 -13224.1 GPRESSURE: 3554100 344.716 -20.9273 88.627 -270.667 -338.714 215.263 129.916 134.907 -1429.82 PRESSAVG: 3554100 780.707 -106.223 -4.00793 -106.223 431.181 26.3763 -4.25073 23.3098 -1106.89 GPRESSAVG: 3554100 786.347 -115.199 -5.70222 -114.027 427.559 23.2988 -5.95565 25.2134 -1106.97 ENERGY: 3554100 6321.9177 12229.8123 5058.2495 247.0640 -113322.1036 1186.9949 1.4034 0.0000 35495.9074 -52780.7544 310.9931 -88276.6617 -52594.3334 309.7784 -12453.3950 -474.6054 457103.3225 35.0002 35.6442 SMD 3554200 -18.5524 -9.3394 -30.1584 0 0 -0.38884 PRESSURE: 3554200 -11441 -346.188 83.6877 -346.188 -11981.1 -309.422 63.2656 -314.537 -12849.3 GPRESSURE: 3554200 600.266 -86.0607 -114.855 -11.2763 352.174 -264.13 -98.4999 -104.428 -1061.79 PRESSAVG: 3554200 524.598 -62.4029 9.53097 -62.4029 512.443 -81.7408 -1.77644 -82.8876 -1093.29 GPRESSAVG: 3554200 528.414 -64.8551 12.3545 -73.7312 502.132 -89.3234 -9.56393 -99.3085 -1087.44 ENERGY: 3554200 6363.4459 12257.3975 5073.1541 261.6320 -113240.2860 1283.0807 1.9313 0.0000 35208.3974 -52791.2472 308.4741 -87999.6446 -52606.2148 309.8149 -12090.4453 -36.4491 457067.5873 -18.7500 -18.9653 SMD 3554300 -18.2404 -9.5135 -29.9154 0 0 -17.3422 PRESSURE: 3554300 -11604.7 206.055 -371.616 206.055 -11963.7 -414.897 -387.961 -414.803 -12485.9 GPRESSURE: 3554300 713.137 53.4548 -338.251 219.888 375.665 -110.532 -339.319 71.9935 -866.949 PRESSAVG: 3554300 624.226 29.7287 -63.5073 29.7287 352.375 -148.416 -86.1327 -150.329 -980.206 GPRESSAVG: 3554300 627.088 30.9889 -64.5232 34.2066 363.783 -141.276 -76.0822 -128.112 -987.911 ENERGY: 3554300 6362.5450 12124.5585 5070.5798 249.0817 -112948.2458 1127.1511 1.8034 0.0000 35185.6135 -52826.9128 308.2745 -88012.5263 -52639.7302 308.8915 -12018.0977 73.9512 455896.7152 -1.2015 0.9868 SMD 3554400 -18.296 -9.05709 -29.685 0 0 -33.4165 PRESSURE: 3554400 -11794 378.974 -115.625 378.974 -11309.4 -208.941 -127.391 -207.178 -12964.1 GPRESSURE: 3554400 525.95 137.233 50.4305 -25.095 496.966 -86.0055 -77.1806 -25.8683 -1089.82 PRESSAVG: 3554400 615.097 68.4879 -66.6135 68.4879 402.072 -197.567 -78.2379 -195.355 -1009.32 GPRESSAVG: 3554400 617.239 56.3976 -57.2818 66.5721 398.116 -207.577 -81.6348 -203.327 -1000.86 ENERGY: 3554400 6337.6824 12239.5489 4976.9157 247.2019 -113094.0341 1197.9875 1.6021 0.0000 35407.4375 -52685.6580 310.2179 -88093.0955 -52496.1335 309.1885 -12022.4971 -22.3023 455354.0540 2.6171 4.8320 SMD 3554500 -18.2587 -8.72535 -30.0198 0 0 -10.2242 PRESSURE: 3554500 -11467 171.144 -441.381 171.144 -11411 -113.061 -437.73 -116.118 -12766.6 GPRESSURE: 3554500 1202.62 -81.9368 -163.094 -44.6575 904.204 -123.893 -226.542 37.3363 -662.307 PRESSAVG: 3554500 680.644 118.049 12.4089 118.049 463.913 -18.0784 10.9718 -17.4509 -1140.74 GPRESSAVG: 3554500 672.254 124.691 1.04203 119.704 461.618 -20.1717 21.1205 -30.8724 -1136.73 ENERGY: 3554500 6341.6564 12213.8397 4987.4365 260.0349 -113354.2194 1545.4144 0.7208 0.0000 35355.5658 -52649.5508 309.7635 -88005.1166 -52461.1642 310.4742 -11881.5199 481.5060 455783.5804 1.2729 -0.9529 SMD 3554600 -17.8177 -9.30161 -30.1171 0 0 -3.53314 PRESSURE: 3554600 -11354.4 277.342 -599.216 277.342 -12158 -273.112 -599.149 -286.009 -13168.8 GPRESSURE: 3554600 940.055 191.866 -227.502 108.472 270.409 -189.555 -179.993 -120.495 -1079.21 PRESSAVG: 3554600 717.433 25.4 -71.2592 25.4 393.993 71.7149 -67.2692 64.3284 -1095.15 GPRESSAVG: 3554600 721.204 30.7321 -70.6281 22.4031 397.148 75.2244 -74.2205 65.1433 -1104.53 ENERGY: 3554600 6394.1325 12369.0598 5043.8113 241.7537 -113372.1905 1341.8999 0.8933 0.0000 35281.1002 -52699.5398 309.1111 -87980.6400 -52510.2727 310.6595 -12227.0609 43.7519 456487.2337 5.4246 4.6087 SMD 3554700 -17.8274 -9.70688 -29.9207 0 0 -17.2489 PRESSURE: 3554700 -11144.3 197.874 -525.812 197.874 -11291.4 -20.0111 -519.262 -27.0473 -12568.4 GPRESSURE: 3554700 782.265 -109.242 -43.5243 -98.8151 436.419 -23.9282 -83.96 200.355 -740.56 PRESSAVG: 3554700 787.344 91.5547 83.811 91.5547 360.221 -14.2321 84.4329 -24.7721 -1192.48 GPRESSAVG: 3554700 778.581 103.641 81.8584 81.9114 364.065 -12.632 79.6986 -19.4493 -1189.48 ENERGY: 3554700 6397.6919 12046.3396 5003.3505 245.4918 -113161.3435 1332.3359 1.0368 0.0000 35383.7406 -52751.3565 310.0103 -88135.0971 -52570.0162 309.5340 -11668.0329 159.3745 456268.1565 -14.9716 -15.6119 SMD 3554800 -18.3313 -9.28349 -29.9844 0 0 -12.8932 PRESSURE: 3554800 -11472.2 -110.575 -52.539 -110.575 -11495.9 321.281 -48.4158 316.313 -13484.3 GPRESSURE: 3554800 436.159 -284.285 218.793 -30.482 407.119 212.428 1.11774 114.961 -1400.7 PRESSAVG: 3554800 720.586 54.5592 46.4116 54.5592 413.327 -19.459 50.4545 -24.1669 -1096.54 GPRESSAVG: 3554800 719.603 41.2357 51.7442 68.4364 402.854 -5.28286 54.8102 -37.661 -1087.69 ENERGY: 3554800 6380.7859 12272.4622 5050.4322 252.6123 -113273.3055 1150.8186 0.5794 0.0000 35363.1055 -52802.5095 309.8295 -88165.6150 -52614.2131 309.6478 -12150.7934 -185.8084 455753.3857 12.4572 11.5893 SMD 3554900 -18.393 -9.0348 -29.6451 0 0 -36.5418 PRESSURE: 3554900 -11327 66.785 -156.268 66.785 -12013.9 -10.1099 -164.507 -14.0848 -13271.6 GPRESSURE: 3554900 869.016 -63.5277 53.6461 -45.4615 120.898 -111.272 -222.577 31.7969 -1247.33 PRESSAVG: 3554900 753.385 57.2164 -100.823 57.2164 452.608 -47.1559 -103.037 -48.9068 -1184.82 GPRESSAVG: 3554900 769.75 65.0953 -100.839 58.8848 463.599 -66.38 -106.973 -33.3068 -1187.18 ENERGY: 3554900 6466.9414 12282.6440 5005.5070 244.7042 -113325.4499 1224.4558 1.2701 0.0000 35312.4595 -52787.4679 309.3858 -88099.9274 -52601.2776 309.6155 -12204.1417 -85.8050 455793.1228 7.0584 15.3892 SMD 3555000 -18.0661 -9.08227 -29.4252 0 0 -51.8872 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3555000 -10938.6 89.72 -55.0631 89.72 -11659.8 -55.9912 -51.2633 -61.506 -13121.1 GPRESSURE: 3555000 1280.73 181.913 255.196 17.137 474.357 63.6864 167.051 90.2298 -1009.19 PRESSAVG: 3555000 726.915 45.5348 -49.5898 45.5348 357.533 27.7771 -50.4385 22.014 -1096.02 GPRESSAVG: 3555000 721.087 38.2454 -52.3801 43.2754 356.908 43.2934 -59.3527 23.7599 -1096.26 TIMING: 3555000 CPU: 82739.5, 0.0233697/step Wall: 82739.5, 0.0233697/step, 15.8719 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3555000 6312.1240 12233.5751 5076.9284 244.6445 -113265.4174 1220.9758 1.2003 0.0000 35245.1189 -52930.8503 308.7958 -88175.9692 -52743.6979 309.5668 -11906.4919 248.6325 455853.3958 -3.8576 -6.0891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3555000 WRITING COORDINATES TO DCD FILE AT STEP 3555000 WRITING COORDINATES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART VELOCITIES SMD 3555100 -18.0094 -9.25483 -29.2872 0 0 -61.546 PRESSURE: 3555100 -11434.1 -430.541 -495.527 -430.541 -12087.1 42.5191 -488.796 33.8995 -13917.5 GPRESSURE: 3555100 592.524 -160.545 -96.4363 -93.5916 473.06 105.038 -111.484 82.8272 -1659.09 PRESSAVG: 3555100 657.403 25.0568 -47.8732 25.0568 354.548 -59.8666 -44.5627 -65.8768 -1076.25 GPRESSAVG: 3555100 652.613 27.3041 -43.892 17.7359 358.738 -61.142 -28.2253 -66.6958 -1078.13 ENERGY: 3555100 6363.4588 12239.4134 5020.8286 251.1255 -113110.9534 1084.2322 0.8575 0.0000 35236.4647 -52914.5728 308.7200 -88151.0375 -52732.1027 309.2623 -12479.5453 -197.8353 456808.4214 -21.4332 -22.2612 SMD 3555200 -17.9503 -9.66199 -29.4671 0 0 -49.1144 PRESSURE: 3555200 -11241.1 -13.099 -18.1472 -13.099 -12019.8 -170.025 -29.711 -186.031 -12681.7 GPRESSURE: 3555200 1071.88 -42.5137 102.155 -1.4286 481.215 -30.5895 131.736 72.8564 -667.255 PRESSAVG: 3555200 758.735 -12.7719 40.2672 -12.7719 342.102 -9.45719 41.0224 -22.7327 -1105.81 GPRESSAVG: 3555200 756.186 -6.96885 38.0239 -3.13413 338.217 -12.8892 28.474 -21.1638 -1106.3 ENERGY: 3555200 6256.6374 12122.2435 5073.7842 237.7567 -113387.4229 1413.4913 1.2792 0.0000 35229.9666 -53052.2639 308.6631 -88282.2305 -52861.8497 308.1991 -11980.8576 295.2784 457060.5919 -1.6570 -3.9643 SMD 3555300 -18.1297 -9.78839 -29.8781 0 0 -20.6294 PRESSURE: 3555300 -11603.2 82.9324 -55.5101 82.9324 -12677.4 -48.1235 -61.2721 -71.359 -13107.1 GPRESSURE: 3555300 668.637 -20.4807 -34.6194 108.352 -327.311 103.544 98.7178 -70.5387 -995.215 PRESSAVG: 3555300 709.11 -17.5973 146.665 -17.5973 256.719 28.7416 140.853 11.5298 -984.291 GPRESSAVG: 3555300 711.022 -26.2193 135.736 -20.0009 257.979 26.7766 146.01 8.67324 -994.531 ENERGY: 3555300 6414.4132 12131.6795 5051.8114 248.3592 -113412.7679 1310.8760 2.3627 0.0000 35209.8139 -53043.4519 308.4865 -88253.2658 -52855.0823 308.5256 -12462.5881 -217.9629 456995.2682 -6.1541 -8.5097 SMD 3555400 -18.0724 -9.16998 -29.6613 0 0 -35.7589 PRESSURE: 3555400 -11082.1 80.6853 71.8688 80.6853 -11900.2 -127.718 63.2002 -149.869 -12241.5 GPRESSURE: 3555400 968.724 -81.2549 109.69 43.2539 256.326 -14.6308 153.286 -31.3814 -443.986 PRESSAVG: 3555400 707.372 -19.1687 14.9722 -19.1687 230.776 4.10723 7.494 -17.4195 -906.113 GPRESSAVG: 3555400 702.29 -23.2812 27.6258 -22.7915 229.354 0.645605 9.07205 -22.3367 -902 ENERGY: 3555400 6426.8497 12150.6390 5012.6105 252.6628 -113352.2134 1399.4848 1.9563 0.0000 35037.6473 -53070.3630 306.9781 -88108.0102 -52888.2442 307.7719 -11741.2758 260.3545 457436.8620 10.6784 9.8816 SMD 3555500 -17.8117 -9.50088 -29.6117 0 0 -39.2759 PRESSURE: 3555500 -10474 -66.9189 34.0765 -66.9189 -11398 253.303 18.385 238.255 -12216.1 GPRESSURE: 3555500 1253.81 -188.578 197.731 -132.303 905.479 150.795 168.536 181.914 -334.614 PRESSAVG: 3555500 815.868 -120.634 73.0273 -120.634 287.181 29.2728 60.7394 10.8148 -1155.41 GPRESSAVG: 3555500 820.25 -113.333 69.7773 -110.657 283.938 34.5694 74.7079 17.784 -1146.89 ENERGY: 3555500 6354.9255 12166.2198 4959.4347 226.0383 -113433.9306 1444.3661 2.7862 0.0000 35274.6192 -53005.5407 309.0543 -88280.1599 -52820.1887 308.0760 -11362.7070 608.2259 458110.5149 -17.4523 -14.2337 SMD 3555600 -17.9479 -9.74695 -29.8229 0 0 -24.6728 PRESSURE: 3555600 -11491.4 60.9201 -80.3211 60.9201 -12034.1 316.675 -95.7904 307.903 -13353 GPRESSURE: 3555600 466.963 6.42413 -88.3686 -2.87994 18.7507 115.712 -234.769 -110.483 -1324.27 PRESSAVG: 3555600 788.153 7.79225 48.2323 7.79225 322.619 85.7845 33.7167 72.6166 -976.858 GPRESSAVG: 3555600 791.208 9.44755 42.5572 -2.66642 329.532 77.7963 19.3869 68.0612 -982.549 ENERGY: 3555600 6340.4652 12063.3492 5045.0022 236.0832 -113256.4332 1125.8566 2.2543 0.0000 35366.1295 -53077.2931 309.8560 -88443.4227 -52889.8137 307.9247 -12292.8550 -279.5178 457693.3816 44.6381 46.0636 SMD 3555700 -18.1139 -9.68648 -29.8287 0 0 -24.3409 PRESSURE: 3555700 -11153.2 -14.6639 79.7 -14.6639 -11522 190.707 51.7009 179.89 -13600.4 GPRESSURE: 3555700 817.36 66.8092 -87.6462 7.87516 516.583 -2.2402 -27.4948 -190.994 -1526.78 PRESSAVG: 3555700 767.895 15.7377 -4.06607 15.7377 380.912 22.0871 -24.3573 13.3859 -1198.09 GPRESSAVG: 3555700 778.183 10.4999 -0.116665 26.9985 378.067 33.6645 -28.9871 4.515 -1191.95 ENERGY: 3555700 6365.9911 12147.7119 4990.0696 247.2168 -113151.6401 1127.9128 2.1832 0.0000 35113.1425 -53157.4123 307.6395 -88270.5548 -52977.7416 308.3392 -12091.8661 -64.2807 457334.9891 -16.4264 -11.8999 SMD 3555800 -17.9831 -9.60522 -29.7539 0 0 -29.6021 PRESSURE: 3555800 -11739.9 -305.272 471.352 -305.272 -11923.9 534.569 445.123 523.454 -13587.4 GPRESSURE: 3555800 455.466 -98.2373 405.396 -275.628 309.497 153.001 179.306 289.581 -1296.25 PRESSAVG: 3555800 728.929 33.7692 181.441 33.7692 435.648 98.7349 150.705 88.0101 -1248.31 GPRESSAVG: 3555800 722.678 46.3524 169.944 26.0871 435.613 82.7596 158.443 94.8522 -1246.64 ENERGY: 3555800 6405.9143 12038.9343 5004.6960 248.2021 -113280.3707 1253.0591 2.0647 0.0000 35226.6039 -53100.8963 308.6336 -88327.5002 -52920.6673 308.2444 -12417.0618 -177.0951 456269.9017 -27.9121 -29.4490 SMD 3555900 -18.0479 -9.49597 -29.3802 0 0 -55.64 PRESSURE: 3555900 -12191 -243.886 143.609 -243.886 -12070 191.041 125.919 176.187 -13335.1 GPRESSURE: 3555900 225.63 -23.9233 -149.669 -159.578 89.2568 -71.8732 -2.5 142.62 -1213.32 PRESSAVG: 3555900 669.044 -53.8148 100.534 -53.8148 368.073 50.6261 75.6226 40.5611 -978.25 GPRESSAVG: 3555900 661.578 -60.0811 103.038 -52.4754 371.838 59.0566 66.6623 51.792 -985.924 ENERGY: 3555900 6370.1392 12204.1826 4957.1122 244.5912 -113027.9982 948.6021 3.0560 0.0000 35188.3060 -53112.0088 308.2981 -88300.3149 -52932.6687 308.6782 -12532.0389 -299.4763 457112.8256 19.6224 15.8308 SMD 3556000 -17.6021 -9.91842 -29.6155 0 0 -39.3601 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3556000 -11335.3 -192.317 94.4154 -192.317 -11295.5 326.799 86.2965 308.198 -13353 GPRESSURE: 3556000 915.986 -143.795 17.9675 -131.586 511.038 101.595 -38.0987 202.523 -1081.16 PRESSAVG: 3556000 624.65 -37.0972 89.8889 -37.0972 532.823 87.0381 81.349 69.8463 -1129.22 GPRESSAVG: 3556000 624.249 -30.9946 96.1393 -43.7127 528.153 89.2783 79.709 61.7178 -1127.42 TIMING: 3556000 CPU: 82762.9, 0.0233641/step Wall: 82762.9, 0.0233641/step, 15.8616 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3556000 6286.0891 12197.3586 5012.3144 258.9920 -113434.3175 1345.4540 2.2858 0.0000 35290.1703 -53041.6534 309.1905 -88331.8237 -52855.0337 308.9971 -11994.5720 115.2876 457427.2526 9.4192 8.3275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3556000 WRITING COORDINATES TO DCD FILE AT STEP 3556000 WRITING COORDINATES TO RESTART FILE AT STEP 3556000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3556000 FINISHED WRITING RESTART VELOCITIES SMD 3556100 -17.9628 -9.67094 -29.8086 0 0 -26.0106 PRESSURE: 3556100 -11648.5 -64.0493 146.919 -64.0493 -11317.6 223.029 145.076 216.827 -13682.7 GPRESSURE: 3556100 463.87 19.3282 108.753 -103.402 657.689 104.024 126.782 -32.8504 -1350.93 PRESSAVG: 3556100 615.982 -65.1411 41.3616 -65.1411 508.025 77.1479 35.2501 63.8676 -1129.51 GPRESSAVG: 3556100 624.063 -70.0943 45.5979 -58.6737 496.629 69.2603 50.9176 69.0616 -1125.47 ENERGY: 3556100 6277.3061 12306.3872 5019.4173 255.7360 -113396.4485 1250.2581 1.3485 0.0000 35271.1231 -53014.8723 309.0236 -88285.9954 -52836.2269 308.8863 -12216.2288 -76.4583 457403.1056 -1.8347 -1.5923 SMD 3556200 -17.6828 -9.57037 -29.6121 0 0 -39.7327 PRESSURE: 3556200 -11232.5 -248.629 369.683 -248.629 -11882.4 333.755 371.029 325.416 -13145.9 GPRESSURE: 3556200 912.812 -133.24 255.864 -265.931 326.506 126.429 355.425 289.509 -969.53 PRESSAVG: 3556200 722.546 -79.5861 126.882 -79.5861 435.689 76.6894 132.423 69.3718 -1169.22 GPRESSAVG: 3556200 728.097 -82.9287 125.093 -75.751 444.872 83.58 122.824 69.1826 -1170.75 ENERGY: 3556200 6344.5358 12123.6646 5006.1857 237.9979 -113198.1051 1338.4851 1.7585 0.0000 35299.5056 -52845.9718 309.2723 -88145.4775 -52656.5740 309.2471 -12086.9202 89.9291 457971.9637 -3.6619 0.7389 LDB: ============= START OF LOAD BALANCING ============== 82812 LDB: ============== END OF LOAD BALANCING =============== 82812 SMD 3556300 -17.1617 -9.70256 -29.4869 0 0 -48.5024 PRESSURE: 3556300 -11408 -99.9644 145.104 -99.9644 -12012.4 15.2417 143.851 0.56148 -13044.6 GPRESSURE: 3556300 746.341 -159.773 149.71 -42.9145 192.628 165.959 110.403 158.158 -946.698 PRESSAVG: 3556300 655.568 39.5875 150.445 39.5875 383.577 126.114 145.845 115.718 -1006.02 GPRESSAVG: 3556300 650.427 56.4281 141.34 21.7591 383.682 120.517 142.97 112.659 -1000.36 ENERGY: 3556300 6485.5801 12206.6325 4989.3507 259.4718 -113430.7690 1361.4797 2.2573 0.0000 35232.1640 -52893.8329 308.6823 -88125.9969 -52713.2681 308.4610 -12154.9837 -2.5761 457023.0124 11.0412 11.2505 LDB: ============= START OF LOAD BALANCING ============== 82814.3 LDB: TIME 82814.3 LOAD: AVG 1.54212 MAX 1.57502 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.261 LDB: TIME 82814.3 LOAD: AVG 1.54212 MAX 1.57502 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.261 LDB: ============== END OF LOAD BALANCING =============== 82814.3 SMD 3556400 -17.1161 -9.98765 -29.4505 0 0 -51.1048 PRESSURE: 3556400 -11041.2 -294.077 16.2516 -294.077 -12049.5 -197.996 -3.96901 -213.401 -12731.4 GPRESSURE: 3556400 1111.78 -226.379 129.89 -77.9372 253.042 -59.4396 211.193 -102.203 -706.495 PRESSAVG: 3556400 762.3 -58.717 57.1178 -58.717 330.273 84.372 46.8967 65.4921 -1167.26 GPRESSAVG: 3556400 762.742 -66.5061 55.359 -43.7767 328.432 93.2262 54.9952 60.8924 -1169.4 ENERGY: 3556400 6398.1222 12092.5760 5034.5243 253.6278 -113290.0062 1481.8733 2.4126 0.0000 35070.0687 -52956.8013 307.2621 -88026.8700 -52770.8282 308.2168 -11940.7062 219.4411 456973.3900 -24.8961 -26.0769 SMD 3556500 -16.9537 -9.66017 -29.5478 0 0 -44.4131 PRESSURE: 3556500 -10898 -49.4069 39.0706 -49.4069 -11720.8 58.1584 16.3475 50.7272 -13195.4 GPRESSURE: 3556500 892.694 -43.8883 76.1055 -166.858 576.905 89.3268 215.099 216.747 -1039.65 PRESSAVG: 3556500 722.779 103.191 86.5875 103.191 354.251 -26.649 61.682 -39.4574 -1009.99 GPRESSAVG: 3556500 718.566 104.392 91.4455 102.626 357.611 -39.2825 54.7719 -37.4836 -1012.47 ENERGY: 3556500 6339.3108 12189.4059 5007.3504 253.8703 -113340.7095 1308.0147 2.0612 0.0000 35361.3030 -52879.3932 309.8137 -88240.6962 -52692.8096 308.5843 -11938.0906 143.3146 456780.0647 22.3466 21.2353 SMD 3556600 -17.3178 -9.77126 -29.6554 0 0 -37.0067 PRESSURE: 3556600 -11324.6 -25.7433 -165.386 -25.7433 -12010.7 -14.3163 -194.619 -10.9969 -13192 GPRESSURE: 3556600 532.658 32.7903 35.7952 11.9601 15.1358 -44.4195 -31.3439 -20.1739 -1146.9 PRESSAVG: 3556600 817.812 23.4929 1.541 23.4929 344.501 -46.9209 -22.1346 -48.5497 -1136.04 GPRESSAVG: 3556600 810.563 14.8091 16.2227 33.9968 352.331 -38.0962 -11.8175 -50.0409 -1141.55 ENERGY: 3556600 6331.8209 12223.2792 5060.0220 238.3283 -113014.6380 1024.8136 1.8110 0.0000 35256.7000 -52877.8629 308.8973 -88134.5629 -52679.8527 308.9530 -12175.7740 -199.7024 457055.6622 8.7570 7.1157 SMD 3556700 -17.491 -10.4592 -29.6602 0 0 -36.7397 PRESSURE: 3556700 -11280.4 253.91 21.832 253.91 -12269.3 -132.835 1.46288 -140.395 -12878.9 GPRESSURE: 3556700 794.43 121.919 -12.2295 135.935 59.0203 -195.366 -13.7635 -69.7316 -1024.5 PRESSAVG: 3556700 647.468 43.7118 -74.0306 43.7118 365.515 -26.9976 -103.812 -29.8794 -1055.92 GPRESSAVG: 3556700 651.337 46.2287 -87.0862 25.7552 364.95 -44.3424 -97.9468 -27.4458 -1048.75 ENERGY: 3556700 6405.3564 12245.2436 5041.5866 250.1311 -113326.2710 1227.6580 1.3583 0.0000 35256.6754 -52898.2617 308.8971 -88154.9371 -52714.7183 309.0500 -12142.8691 -57.0176 456803.7629 -14.3124 -10.8204 SMD 3556800 -17.3622 -10.2684 -29.1737 0 0 -70.6085 PRESSURE: 3556800 -11173.1 540.554 -295.773 540.554 -11416.7 -259.701 -318.628 -270.062 -12934 GPRESSURE: 3556800 1205.56 256.162 -115.751 444.355 983 -221.435 -103.726 -108.982 -726.64 PRESSAVG: 3556800 707.434 47.9928 26.22 47.9928 305.927 75.3094 5.71869 70.0045 -934.713 GPRESSAVG: 3556800 716.249 45.034 21.2415 57.4775 302.151 92.2762 -7.35292 74.7149 -940.805 ENERGY: 3556800 6375.3022 12290.8245 5024.1508 239.7718 -113782.0656 1658.7741 1.7115 0.0000 35315.3860 -52876.1447 309.4114 -88191.5307 -52696.8534 309.4975 -11841.3060 487.3073 456998.2004 26.2159 25.8648 SMD 3556900 -17.599 -10.2037 -29.1467 0 0 -72.5594 PRESSURE: 3556900 -11274.9 272.77 67.4977 272.77 -11561.4 -160.386 54.6302 -174.799 -13293.7 GPRESSURE: 3556900 905.956 -74.292 254.519 88.8938 613.102 -61.0302 189.249 -26.4136 -994.014 PRESSAVG: 3556900 565.248 87.4809 -109.602 87.4809 413.459 -14.1905 -124.038 -24.9778 -1106.24 GPRESSAVG: 3556900 558.825 87.7776 -104.409 87.4307 417.167 -20.345 -121.714 -29.2778 -1107.81 ENERGY: 3556900 6400.1975 12211.6132 5069.0040 232.9992 -113330.9796 1323.1991 2.9545 0.0000 35252.1836 -52838.8285 308.8577 -88091.0121 -52661.8891 308.9668 -12043.3528 175.0145 457609.8939 -42.5100 -43.9394 SMD 3557000 -18.0228 -10.4246 -29.3431 0 0 -58.9835 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3557000 -11642 135.124 -20.727 135.124 -12046 190.995 -38.4235 164.114 -13089 GPRESSURE: 3557000 416.532 -159.43 119.37 -138.471 347.972 24.3336 291.369 36.3215 -1255.34 PRESSAVG: 3557000 644.81 44.6782 -3.12286 44.6782 492.955 13.8635 -14.7292 -8.58736 -1015.14 GPRESSAVG: 3557000 645.864 34.5843 -1.11321 46.785 487.35 24.7959 -11.9343 -8.96829 -1017.59 TIMING: 3557000 CPU: 82786.3, 0.0234503/step Wall: 82786.3, 0.0234503/step, 15.9136 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3557000 6378.3707 12233.2418 4991.5387 253.0729 -113334.9957 1379.8474 3.2169 0.0000 35302.9650 -52792.7423 309.3026 -88095.7074 -52597.9592 309.3525 -12258.9995 -163.6115 456878.2782 40.8738 38.5422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3557000 WRITING COORDINATES TO DCD FILE AT STEP 3557000 WRITING COORDINATES TO RESTART FILE AT STEP 3557000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3557000 FINISHED WRITING RESTART VELOCITIES SMD 3557100 -18.53 -9.77994 -29.2148 0 0 -67.9675 PRESSURE: 3557100 -10749.4 94.9526 -130.836 94.9526 -11354.4 209.716 -150.264 182.361 -13352.6 GPRESSURE: 3557100 1235.8 81.1294 231.045 62.276 883.074 -20.2924 28.8802 -74.9696 -1112.39 PRESSAVG: 3557100 655.962 -3.82037 -70.6105 -3.82037 514.47 -91.6932 -91.3539 -115.863 -1097.04 GPRESSAVG: 3557100 662.491 8.86159 -71.5447 -5.28953 500.755 -88.2641 -88.9289 -115.517 -1092.7 ENERGY: 3557100 6359.7422 12186.9906 5075.0933 270.2269 -113428.4613 1515.7101 3.1588 0.0000 35214.4022 -52803.1372 308.5267 -88017.5394 -52617.9371 310.0323 -11818.7969 335.4960 456167.4201 24.4633 23.5156 SMD 3557200 -18.6709 -9.3794 -29.0483 0 0 -79.6046 PRESSURE: 3557200 -11310.6 207.065 -73.3029 207.065 -11505.5 376.343 -83.7783 353.053 -12497.6 GPRESSURE: 3557200 565.049 -2.7186 286.873 -47.3385 629.468 179.713 236.59 11.1704 -678.149 PRESSAVG: 3557200 658.658 49.2287 14.8262 49.2287 478.59 -8.01152 -1.16518 -30.0045 -1134 GPRESSAVG: 3557200 658.784 39.157 12.4049 39.3155 483.965 -15.2332 -5.51808 -33.8471 -1139.28 ENERGY: 3557200 6324.4293 12272.7658 5012.5303 245.3863 -113290.7915 1346.9277 2.1893 0.0000 35241.2093 -52845.3535 308.7616 -88086.5628 -52657.1489 308.8878 -11771.2752 172.1223 457111.3741 1.0834 1.1577 SMD 3557300 -18.8177 -9.66571 -29.5016 0 0 -48.1762 PRESSURE: 3557300 -11382.9 253.039 -368.211 253.039 -11541.8 69.3685 -373.107 44.8955 -13176.5 GPRESSURE: 3557300 755.322 -2.86602 -162.672 50.974 379.661 69.6886 -85.5778 -81.2238 -1356.87 PRESSAVG: 3557300 626.883 111.69 -113.35 111.69 486.208 -4.64693 -116.416 -28.8372 -1152.68 GPRESSAVG: 3557300 618.816 127.819 -102.894 103.603 492.257 -2.84599 -118.535 -38.1105 -1148.16 ENERGY: 3557300 6331.5473 12167.1414 5056.3934 256.7890 -113448.0581 1361.4516 3.2525 0.0000 35362.1612 -52909.3217 309.8213 -88271.4829 -52720.4487 308.7261 -12033.7381 -73.9628 457375.6960 -13.1948 -12.3612 SMD 3557400 -18.636 -9.65987 -29.1557 0 0 -72.2819 PRESSURE: 3557400 -11674.8 271.075 -13.4047 271.075 -12070.5 -157.531 -14.622 -191.34 -13524.1 GPRESSURE: 3557400 674.253 215.699 121.321 35.5502 232.708 -188.397 187.401 -162.725 -1243.97 PRESSAVG: 3557400 751.423 -4.14493 -38.1196 -4.14493 403.076 -77.3528 -43.7917 -109.038 -1087.75 GPRESSAVG: 3557400 757.779 -7.72863 -42.6048 5.26974 403.617 -71.0545 -44.2848 -102.145 -1090.89 ENERGY: 3557400 6390.2518 12227.1269 5013.0299 253.8858 -113235.8536 1157.1381 4.2946 0.0000 35301.2623 -52888.8641 309.2877 -88190.1264 -52703.2686 309.4149 -12423.1409 -112.3368 457357.3196 22.2491 23.5035 SMD 3557500 -18.98 -9.514 -29.2225 0 0 -67.7071 PRESSURE: 3557500 -11336.9 165.253 -49.3166 165.253 -11828.1 -212.132 -59.6367 -239.327 -14129.9 GPRESSURE: 3557500 606.286 112.902 37.3855 44.5129 303.94 -37.0967 -31.8047 18.3278 -1803 PRESSAVG: 3557500 764.875 28.6582 -41.0849 28.6582 446.402 8.57096 -53.887 -21.3391 -1295.92 GPRESSAVG: 3557500 763.199 20.516 -45.5464 40.7041 444.417 11.6154 -43.4283 -16.2829 -1290.38 ENERGY: 3557500 6452.5644 12375.4418 5018.3873 255.1022 -113519.2779 1404.0366 3.8457 0.0000 35078.3562 -52931.5437 307.3347 -88009.8999 -52747.0204 308.7619 -12431.6285 -297.5906 457373.6008 -28.2143 -27.5879 SMD 3557600 -18.8388 -9.5634 -29.0201 0 0 -81.8374 PRESSURE: 3557600 -11064.7 123.283 -99.5361 123.283 -11926.8 -232.998 -101.1 -259.997 -13381.7 GPRESSURE: 3557600 834.67 -63.1338 -116.239 24.0803 430.022 -95.5215 -69.8385 -128.966 -1082.56 PRESSAVG: 3557600 862.292 32.2048 -6.14159 32.2048 413.08 -71.3759 -18.07 -101.954 -1213.44 GPRESSAVG: 3557600 855.545 38.2957 -11.5252 22.7775 413.128 -85.4553 -21.8559 -100.686 -1219.25 ENERGY: 3557600 6374.4014 12344.5115 5013.5334 257.9135 -113740.4598 1567.7483 3.1819 0.0000 35171.6049 -53007.5649 308.1517 -88179.1698 -52822.9732 309.2988 -12124.3999 60.7115 457540.6958 20.6452 16.4728 SMD 3557700 -18.7394 -9.69522 -28.9547 0 0 -86.4513 PRESSURE: 3557700 -11570.4 108.996 -77.6527 108.996 -12092.9 27.6927 -65.7223 -6.88368 -14161.2 GPRESSURE: 3557700 440.678 195.814 72.5558 140.189 240.335 133.88 195.579 22.304 -1580.21 PRESSAVG: 3557700 798.145 35.7086 23.517 35.7086 498.54 -85.6466 30.4253 -115.204 -1302.15 GPRESSAVG: 3557700 801.068 32.1665 30.8768 37.9371 497.921 -81.2386 24.5588 -113.719 -1299.05 ENERGY: 3557700 6356.7354 12279.6310 5002.5717 232.1908 -113680.0234 1385.1674 4.7263 0.0000 35453.5668 -52965.4340 310.6221 -88419.0008 -52778.0974 309.4504 -12608.1739 -299.7316 458411.3890 -1.8217 -0.0192 SMD 3557800 -18.7296 -9.61881 -29.2104 0 0 -68.7553 PRESSURE: 3557800 -11043.2 -245.206 128.87 -245.206 -11347.5 -52.611 115.44 -82.6606 -12729.3 GPRESSURE: 3557800 1071.99 -186.541 59.0272 -179.733 749.847 -11.2859 243.743 11.4867 -728.058 PRESSAVG: 3557800 830.302 3.11848 84.5992 3.11848 375.596 -1.58858 85.189 -29.8675 -1271.2 GPRESSAVG: 3557800 833.838 -8.51347 88.5153 9.72291 378.142 -5.87281 90.8029 -28.3474 -1277.11 ENERGY: 3557800 6394.2501 12275.1652 5042.8563 226.4496 -113493.3343 1407.0119 3.9484 0.0000 35158.2712 -52985.3815 308.0349 -88143.6527 -52800.9680 309.7408 -11706.6862 364.5922 456280.5177 -21.7670 -21.7110 SMD 3557900 -18.801 -9.24521 -29.0252 0 0 -81.6923 PRESSURE: 3557900 -10710 6.85087 -147.497 6.85087 -11619.5 -250.107 -163.814 -261.165 -13381 GPRESSURE: 3557900 899.191 121.359 -119.173 134.048 568.965 -23.2221 -24.3777 -251.622 -1047.79 PRESSAVG: 3557900 741.166 53.5708 27.1568 53.5708 505.402 -10.4912 14.5115 -32.041 -1192.44 GPRESSAVG: 3557900 734.994 63.7113 26.3302 51.223 503.077 -4.58199 17.7776 -46.6721 -1183.7 ENERGY: 3557900 6455.9616 12305.4798 5049.6209 242.1032 -113199.5452 1139.5456 3.1998 0.0000 35042.0388 -52961.5956 307.0166 -88003.6344 -52782.7259 309.0142 -11903.4740 140.1215 456649.0363 18.0419 18.1235 SMD 3558000 -18.6235 -9.10442 -28.929 0 0 -88.4489 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3558000 -11353.6 -17.0798 -72.2622 -17.0798 -12115.9 -163.067 -72.0597 -178.536 -13604.4 GPRESSURE: 3558000 714.02 -43.5931 -120.468 11.669 312.897 -50.3579 -93.6861 -46.5557 -1386.12 PRESSAVG: 3558000 777.176 94.7235 47.6585 94.7235 420.845 -8.19251 39.0313 -18.7093 -1229.76 GPRESSAVG: 3558000 778.778 100.918 43.3117 88.9537 425.758 -16.1173 29.4578 -4.41038 -1229.8 TIMING: 3558000 CPU: 82809.7, 0.0233662/step Wall: 82809.7, 0.0233662/step, 15.8501 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3558000 6437.2211 12115.8151 4974.6748 256.2710 -113599.5085 1402.7453 1.8997 0.0000 35344.0447 -53066.8366 309.6625 -88410.8814 -52879.1302 308.8034 -12357.9550 -119.7352 456391.3477 -10.5791 -8.4214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3558000 WRITING COORDINATES TO DCD FILE AT STEP 3558000 WRITING COORDINATES TO RESTART FILE AT STEP 3558000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3558000 FINISHED WRITING RESTART VELOCITIES SMD 3558100 -18.6364 -9.5425 -29.2371 0 0 -67.1085 PRESSURE: 3558100 -11106.7 -138.751 -84.9238 -138.751 -11591.6 354.318 -82.3492 335.474 -13500.2 GPRESSURE: 3558100 1151.35 -3.15155 119.747 -93.1209 706.452 57.7017 -37.7631 171.586 -1186.57 PRESSAVG: 3558100 818.456 -20.301 -46.8406 -20.301 393.518 58.0267 -47.1679 39.5179 -1260.05 GPRESSAVG: 3558100 814.812 -29.325 -47.9865 -22.5683 393.552 59.0172 -45.0141 29.2793 -1253.36 ENERGY: 3558100 6410.8167 12326.3568 4997.9563 264.4025 -113827.9283 1594.6528 2.2330 0.0000 35223.0163 -53008.4938 308.6022 -88231.5101 -52823.7380 308.9773 -12066.1645 223.7437 456809.6765 -16.0258 -14.9984 SMD 3558200 -18.5915 -9.86216 -29.4585 0 0 -51.7984 PRESSURE: 3558200 -11572.1 163.215 -201.808 163.215 -12345.5 29.7592 -200.428 4.3564 -13705.5 GPRESSURE: 3558200 727.582 90.9289 -139.821 117.634 122.541 -53.6129 -109.569 -127.005 -1417.32 PRESSAVG: 3558200 767.361 44.8718 33.8874 44.8718 419.816 136.154 38.6718 111.654 -1066.65 GPRESSAVG: 3558200 782.463 40.9493 31.9273 52.0577 407.533 143.207 35.7025 108.307 -1071.91 ENERGY: 3558200 6450.5675 12197.8765 4966.2582 251.3432 -113487.7044 1301.8585 2.3003 0.0000 35320.0351 -52997.4650 309.4522 -88317.5001 -52808.7724 309.3043 -12541.0286 -189.0650 457734.8783 40.1752 39.3605 SMD 3558300 -18.4375 -10.2507 -29.4498 0 0 -52.4735 PRESSURE: 3558300 -10543 124.022 84.4235 124.022 -11585.1 72.3101 85.8811 47.8968 -13436.7 GPRESSURE: 3558300 1252.19 336.321 -20.992 39.7123 528.628 90.9619 66.6592 -46.4342 -1219.87 PRESSAVG: 3558300 793.994 35.4358 -27.7913 35.4358 493.808 136.341 -26.0532 107.781 -1314.81 GPRESSAVG: 3558300 778.339 44.4719 -32.9532 34.2373 501.501 133.026 -21.9114 111.887 -1314.16 ENERGY: 3558300 6402.7204 12361.4403 5002.6938 243.3819 -113459.5288 1391.7192 2.4581 0.0000 35124.6626 -52930.4525 307.7404 -88055.1151 -52749.8518 309.1540 -11854.9187 186.9819 457542.3195 -9.0019 -11.4388 SMD 3558400 -18.0745 -9.94061 -29.7084 0 0 -34.5731 PRESSURE: 3558400 -11482.6 -192.619 630.774 -192.619 -11458.4 -103.674 619.733 -120.871 -13514.7 GPRESSURE: 3558400 588.063 -243.478 326.137 119.386 421.668 -126.587 168.222 -164.061 -1298.41 PRESSAVG: 3558400 778.253 -3.07577 12.5887 -3.07577 561.486 18.0964 6.06372 -1.44121 -1259.23 GPRESSAVG: 3558400 779.925 1.3642 12.4493 2.99506 556.495 23.0771 -2.69606 -3.78516 -1253.28 ENERGY: 3558400 6373.5674 12379.6489 5016.4403 261.5597 -113566.7087 1338.5535 2.1501 0.0000 35262.5488 -52932.2400 308.9485 -88194.7888 -52750.1454 309.5989 -12151.9081 -96.2259 457645.6467 26.8364 27.7122 SMD 3558500 -18.1828 -9.54627 -29.8495 0 0 -24.842 PRESSURE: 3558500 -11425.1 222.424 217.044 222.424 -12218.7 281.881 190.985 267.108 -12874.3 GPRESSURE: 3558500 818.899 145.007 72.5655 -83.3337 437.741 254.171 -85.3332 113.155 -875.33 PRESSAVG: 3558500 601.054 -72.9643 44.1157 -72.9643 427.447 46.3908 27.3348 27.8556 -1112.64 GPRESSAVG: 3558500 609.843 -83.616 60.1364 -75.901 440.188 43.6221 35.5633 36.4441 -1120.73 ENERGY: 3558500 6411.9906 12339.7458 5011.5159 259.9515 -113708.2454 1556.7016 3.3361 0.0000 35216.0719 -52908.9320 308.5413 -88125.0040 -52727.8894 309.7288 -12172.6859 127.1034 457116.5606 -28.0450 -23.5670 SMD 3558600 -18.5123 -9.59537 -29.6141 0 0 -41.2603 PRESSURE: 3558600 -11970.2 0.376879 19.4432 0.376879 -12487.8 -141.053 -0.573854 -166.944 -13082.1 GPRESSURE: 3558600 25.3269 3.74362 11.2989 -37.9563 -25.0428 29.1833 -124.649 -190.514 -1269.13 PRESSAVG: 3558600 624.491 12.0608 103.941 12.0608 460.772 -16.5625 81.4419 -39.0174 -1013.55 GPRESSAVG: 3558600 621.157 11.6466 104.412 16.8969 459.638 -15.244 71.7118 -38.3572 -1020.71 ENERGY: 3558600 6370.5319 12245.3577 5046.8595 245.5940 -113105.8578 1097.6267 3.0960 0.0000 35278.8773 -52817.9147 309.0916 -88096.7920 -52632.5740 309.5488 -12513.3561 -422.9479 458976.8764 23.9034 20.0281 SMD 3558700 -18.4863 -9.28473 -29.3365 0 0 -60.6202 PRESSURE: 3558700 -11700.3 154.814 -184.275 154.814 -11975.2 26.506 -205.591 -1.17856 -13160.7 GPRESSURE: 3558700 181.687 91.5011 -11.7705 232.084 299.441 249.538 -153.064 80.5596 -1274.21 PRESSAVG: 3558700 501.725 -36.7544 38.7447 -36.7544 521.518 -52.175 15.3215 -78.5333 -1013.97 GPRESSAVG: 3558700 495.251 -32.2772 36.1201 -32.7209 510.638 -59.7742 23.0065 -83.1326 -1006.58 ENERGY: 3558700 6366.9190 12493.4983 4966.3209 254.5753 -113304.4742 1191.8894 3.3203 0.0000 35156.6844 -52871.2665 308.0210 -88027.9510 -52682.6619 309.4433 -12278.7368 -264.3617 459364.9111 3.0906 -0.2314 SMD 3558800 -18.8608 -9.14758 -29.5097 0 0 -48.6533 PRESSURE: 3558800 -11358.6 -27.3525 80.6432 -27.3525 -11567.7 477.295 62.2219 459.989 -12972 GPRESSURE: 3558800 861.045 -20.6257 -112.08 13.4663 863.877 283.42 -136.835 268.618 -852.566 PRESSAVG: 3558800 613.941 -133.404 -20.6395 -133.404 392.448 161.273 -41.9033 139.291 -1069.34 GPRESSAVG: 3558800 626.522 -131.679 -24.1047 -146.365 393.93 163.866 -49.6153 134.717 -1067.91 ENERGY: 3558800 6373.7808 12259.1655 5036.0434 249.1837 -113419.4714 1442.6786 2.1169 0.0000 35170.6689 -52885.8336 308.1435 -88056.5025 -52699.8823 308.9204 -11966.0923 290.7853 458562.9363 -20.9821 -15.8184 SMD 3558900 -18.8383 -9.02743 -29.3807 0 0 -57.6906 PRESSURE: 3558900 -11420.7 -408.477 119.977 -408.477 -11746.5 7.71076 112.074 -16.1046 -13400.2 GPRESSURE: 3558900 591.258 -190.149 -26.212 -173.039 573.214 -103.335 -122.506 -73.6212 -1312.01 PRESSAVG: 3558900 544.911 -153.096 83.1184 -153.096 439.702 39.4084 71.008 17.1294 -950.082 GPRESSAVG: 3558900 538.01 -150.09 82.0534 -150.886 440.203 50.4093 66.6247 19.4709 -948.674 ENERGY: 3558900 6325.1096 12348.6773 4981.6452 227.9628 -113332.0863 1328.0509 2.5459 0.0000 35209.7409 -52908.3538 308.4859 -88118.0947 -52717.5997 308.6572 -12189.1410 -49.1803 458640.0833 11.5104 9.8462 SMD 3559000 -18.8064 -9.00432 -29.4375 0 0 -53.8133 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3559000 -11664.3 -466.307 -39.0862 -466.307 -11726.1 -152.882 -49.5141 -178.855 -13199.2 GPRESSURE: 3559000 606.606 -224.582 -129.489 -272.385 426.275 -270.457 -82.7819 -236.959 -1178.69 PRESSAVG: 3559000 529.133 -100.449 47.8115 -100.449 492.425 51.2972 34.6828 25.6394 -992.288 GPRESSAVG: 3559000 530.551 -103.63 43.977 -94.0394 492.871 43.3734 41.8161 31.4192 -995.057 TIMING: 3559000 CPU: 82833.1, 0.0234155/step Wall: 82833.1, 0.0234155/step, 15.877 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3559000 6328.2090 12435.3499 5026.1742 240.3982 -113393.7229 1255.5278 2.6843 0.0000 35231.6812 -52873.6983 308.6781 -88105.3795 -52687.0833 309.1961 -12196.5521 -48.6035 459292.1504 9.7563 9.4550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3559000 WRITING COORDINATES TO DCD FILE AT STEP 3559000 WRITING COORDINATES TO RESTART FILE AT STEP 3559000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3559000 FINISHED WRITING RESTART VELOCITIES SMD 3559100 -18.4218 -8.91832 -29.4234 0 0 -54.8593 PRESSURE: 3559100 -11612.3 -103.615 -42.1474 -103.615 -11780.6 110.859 -54.8453 97.6029 -13472.9 GPRESSURE: 3559100 430.517 49.802 -28.9231 -78.3323 259.173 126.161 1.41587 100.838 -1475.21 PRESSAVG: 3559100 609.795 -35.398 -82.3811 -35.398 441.14 18.2119 -89.2997 -1.42926 -969.835 GPRESSAVG: 3559100 607.416 -34.7805 -73.7463 -34.274 447.008 24.0625 -90.5844 -9.58831 -969.3 ENERGY: 3559100 6389.9483 12493.6516 5009.5475 217.5324 -113537.0035 1367.4342 1.9291 0.0000 35335.3281 -52721.6324 309.5862 -88056.9605 -52541.7228 309.5545 -12288.6036 -261.8409 458577.3855 27.0335 28.3749 SMD 3559200 -18.2192 -9.12616 -29.3091 0 0 -62.8731 PRESSURE: 3559200 -11887.8 50.4288 -31.1767 50.4288 -12002.9 -24.7415 -31.1725 -37.942 -13399.8 GPRESSURE: 3559200 472.862 11.165 -122.203 -21.3509 228.09 7.44471 46.1115 -93.9814 -1343.62 PRESSAVG: 3559200 731.293 -101.272 -56.4726 -101.272 474.598 110.589 -60.5533 94.5993 -1205.19 GPRESSAVG: 3559200 729.448 -94.6902 -57.6478 -110.528 480.161 105.77 -54.7748 96.4905 -1205.09 ENERGY: 3559200 6269.2605 12244.1252 4970.8322 233.8496 -113505.6406 1495.4970 2.2221 0.0000 35544.3728 -52745.4812 311.4177 -88289.8541 -52553.1386 310.0470 -12430.1467 -214.2231 458004.2576 0.2347 1.5068 SMD 3559300 -18.3299 -8.83594 -29.3049 0 0 -63.2329 PRESSURE: 3559300 -11675.2 -778.898 -333.898 -778.898 -11511.7 -78.099 -337.811 -92.6483 -13248.5 GPRESSURE: 3559300 624.294 -561.185 -217.483 -276.557 742.974 -64.7711 -126.414 -128.821 -1117.15 PRESSAVG: 3559300 798.059 -138.994 -36.7292 -138.994 483.466 83.4815 -35.7155 69.6032 -1213.23 GPRESSAVG: 3559300 795.423 -131.709 -35.0286 -140.611 476.633 81.1911 -46.2092 74.6687 -1208.7 ENERGY: 3559300 6233.6777 12414.8681 4972.4121 229.9871 -113639.4056 1719.3241 3.2693 0.0000 35312.0515 -52753.8157 309.3822 -88065.8672 -52564.1814 310.3306 -12145.1425 83.3723 458569.2718 22.7657 21.1178 SMD 3559400 -18.5748 -8.7202 -29.2222 0 0 -69.0473 PRESSURE: 3559400 -11432.9 -173.1 -49.4407 -173.1 -11827.6 150.923 -68.4064 139.427 -13326.7 GPRESSURE: 3559400 968.312 -10.7592 -29.2716 -55.8781 703.438 -60.5926 175.699 -47.4972 -1110.74 PRESSAVG: 3559400 687.207 -67.559 -78.6928 -67.559 418.879 59.2697 -87.1703 43.3161 -1148.61 GPRESSAVG: 3559400 687.155 -67.42 -83.5375 -62.833 427.451 61.3691 -84.7193 40.3739 -1161.59 ENERGY: 3559400 6280.9880 12334.0366 5000.2388 241.3742 -113443.8635 1474.4589 3.8316 0.0000 35341.1514 -52767.7840 309.6372 -88108.9354 -52584.5499 309.9053 -12195.7222 187.0035 458635.8221 -14.1741 -15.6612 SMD 3559500 -18.2393 -8.96328 -29.4945 0 0 -50.1968 PRESSURE: 3559500 -11424.1 -435.184 -76.1064 -435.184 -11674.7 202.862 -93.3512 187.369 -13164.6 GPRESSURE: 3559500 638.399 -141.28 -126.725 -188.489 602.271 9.25075 -115 70.1203 -999.166 PRESSAVG: 3559500 724.453 -64.471 -116.129 -64.471 380.225 -65.7999 -134.671 -81.6353 -1086.19 GPRESSAVG: 3559500 725.321 -78.4735 -118.372 -51.7013 370.353 -72.614 -129.18 -75.8696 -1087.55 ENERGY: 3559500 6423.1392 12362.5456 4995.9164 252.3712 -113812.7901 1733.7738 3.5715 0.0000 35298.1279 -52743.3445 309.2602 -88041.4724 -52561.2586 309.4747 -12087.7919 80.5013 457950.2522 6.1637 2.7078 SMD 3559600 -18.2493 -8.85904 -29.4163 0 0 -55.6981 PRESSURE: 3559600 -11232.6 25.7384 -7.10873 25.7384 -11856.5 40.3357 -30.2188 26.2615 -13280.8 GPRESSURE: 3559600 815.817 146.963 -22.8938 210.036 620.357 -111.597 -258.382 -218.334 -1226.08 PRESSAVG: 3559600 770.027 -88.1979 23.5888 -88.1979 465.463 138.899 7.57798 124.487 -1139.03 GPRESSAVG: 3559600 772.393 -95.8352 22.9031 -105.998 466.965 142.299 -7.54782 120.917 -1135.76 ENERGY: 3559600 6273.9806 12405.0372 4992.6813 243.7221 -113537.4397 1574.1181 2.9573 0.0000 35276.3034 -52768.6397 309.0690 -88044.9431 -52585.1111 309.9770 -12123.2799 70.0316 457944.8395 32.1531 34.5335 SMD 3559700 -18.5495 -8.88426 -29.2751 0 0 -65.5839 PRESSURE: 3559700 -11361.3 -137.469 393.065 -137.469 -11516 267.301 377.692 252.744 -12937.8 GPRESSURE: 3559700 900.673 -151.978 180.1 142.584 652.847 -10.9118 233.17 175.257 -1084.71 PRESSAVG: 3559700 591.922 -50.4858 20.4069 -50.4858 548.45 64.9694 2.91613 51.0984 -1189.68 GPRESSAVG: 3559700 601.37 -39.0958 23.3818 -52.7147 545.538 68.4118 18.0537 42.0104 -1192.35 ENERGY: 3559700 6357.5860 12247.0198 4899.7082 240.6534 -113341.2406 1442.3496 2.6186 0.0000 35420.7122 -52730.5928 310.3343 -88151.3050 -52540.1451 309.6527 -11938.3876 156.2689 457305.8935 -16.4347 -15.1477 SMD 3559800 -18.6606 -8.66558 -29.3861 0 0 -57.9389 PRESSURE: 3559800 -11135.2 -81.2398 -290.231 -81.2398 -11942.8 -70.7415 -297.714 -85.2682 -13217 GPRESSURE: 3559800 905.386 -82.2074 -391.157 -139.202 233.024 6.24296 -323.304 -30.9292 -1338.55 PRESSAVG: 3559800 718.037 16.3253 -67.2373 16.3253 348.143 45.7108 -78.2765 33.3958 -1032.17 GPRESSAVG: 3559800 712.325 17.49 -59.91 19.6636 343.49 41.0179 -79.2666 50.1091 -1025.2 ENERGY: 3559800 6356.3410 12354.1444 4940.7988 252.5518 -113380.3618 1488.5498 2.3089 0.0000 35214.6534 -52771.0136 308.5289 -87985.6671 -52586.5762 310.3498 -12098.3356 -66.7126 457138.8021 11.3374 10.2067 SMD 3559900 -19.0197 -8.68978 -29.3824 0 0 -58.2669 PRESSURE: 3559900 -11629.6 -405.836 -93.7471 -405.836 -12220.8 31.219 -121.603 30.1566 -12771.1 GPRESSURE: 3559900 604.624 -111.293 -121.242 -142.222 128.738 39.216 36.371 82.1684 -952.266 PRESSAVG: 3559900 747.595 -71.6663 -12.9983 -71.6663 352.123 124.439 -28.5208 117.202 -1083.99 GPRESSAVG: 3559900 746.732 -72.6328 -6.95046 -68.8704 352.25 131.745 -36.4511 121.238 -1079.68 ENERGY: 3559900 6359.9630 12291.5634 4960.8291 258.6127 -113329.0804 1291.3433 2.3695 0.0000 35345.8379 -52818.5614 309.6782 -88164.3993 -52628.0830 309.6770 -12207.1756 -72.9679 456624.2712 5.2442 6.4343 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3560000 -18.6333 -8.06807 -29.373 0 0 -58.99 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3560000 -11187.2 -430.94 -143.72 -430.94 -12055.6 99.509 -154.474 95.122 -12780.7 GPRESSURE: 3560000 816.09 31.3771 -52.6693 -162.875 285.931 1.43539 -27.4406 -63.3779 -826.71 PRESSAVG: 3560000 751.317 -157.171 -17.4965 -157.171 272.553 6.55288 -34.6438 4.03458 -1093.1 GPRESSAVG: 3560000 755.504 -160.485 -23.2445 -150.61 278.669 0.192591 -28.815 -11.0514 -1094.35 TIMING: 3560000 CPU: 82856.5, 0.0234252/step Wall: 82856.5, 0.0234252/step, 15.8771 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560000 6416.6769 12195.0087 4983.4557 254.8349 -113339.0498 1399.8217 1.3870 0.0000 35285.8959 -52801.9690 309.1531 -88087.8650 -52622.1471 309.9063 -12007.8042 91.7706 456514.6928 -23.0777 -20.0597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3560000 WRITING COORDINATES TO DCD FILE AT STEP 3560000 WRITING COORDINATES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART VELOCITIES SMD 3560100 -18.6295 -8.10881 -29.1118 0 0 -77.2034 PRESSURE: 3560100 -11360.7 -446.72 216.71 -446.72 -12220.7 -296.64 200.571 -300.274 -12720 GPRESSURE: 3560100 969.535 -64.7133 216.063 -189.68 297.937 -130.671 189.958 28.775 -635.268 PRESSAVG: 3560100 652.733 -73.7746 -4.39455 -73.7746 338.795 -44.1682 -15.4939 -46.2922 -1094.9 GPRESSAVG: 3560100 653.388 -78.3667 -12.6192 -84.3465 339.84 -33.5886 -14.9349 -40.6514 -1100.57 ENERGY: 3560100 6278.8574 12233.2075 5028.9572 264.9652 -113487.8241 1424.2437 1.4441 0.0000 35345.7143 -52910.4347 309.6772 -88256.1491 -52726.7623 309.7565 -12100.4665 210.7346 455864.7519 -34.4570 -35.7818 SMD 3560200 -18.4092 -8.57598 -29.3617 0 0 -59.9127 PRESSURE: 3560200 -11893.2 -205.088 325.373 -205.088 -12148.4 -45.5456 306.191 -49.1933 -13497.7 GPRESSURE: 3560200 530.938 -77.496 146.903 40.8863 58.6992 23.5609 190.182 262.34 -1338.62 PRESSAVG: 3560200 624.476 -79.643 101.573 -79.643 302.255 28.1799 82.834 23.3832 -878.799 GPRESSAVG: 3560200 616.007 -73.8598 96.3583 -81.7149 294.329 24.9076 83.1346 28.2964 -869.905 ENERGY: 3560200 6434.4283 12247.2101 5038.4245 238.8974 -113258.6617 1090.4762 1.1914 0.0000 35276.7527 -52931.2809 309.0730 -88208.0336 -52735.0549 309.9973 -12513.0745 -249.6599 456100.2616 15.9773 13.4772 LDB: ============= START OF LOAD BALANCING ============== 82905.6 LDB: ============== END OF LOAD BALANCING =============== 82905.6 SMD 3560300 -18.6073 -8.99394 -29.4912 0 0 -50.985 PRESSURE: 3560300 -11418.9 -242.5 37.3543 -242.5 -12265.3 269.045 21.659 266.204 -12972.3 GPRESSURE: 3560300 948.471 -258.144 34.2705 -108.06 50.9695 223.555 179.989 73.6211 -1020.45 PRESSAVG: 3560300 748.501 -149.134 152.985 -149.134 272.964 103.863 132.031 101.332 -1025.42 GPRESSAVG: 3560300 745.674 -163.619 159.203 -146.306 277.872 98.1494 136.91 91.7873 -1029.1 ENERGY: 3560300 6387.6066 12376.5532 4973.7896 258.3452 -113429.9118 1279.7720 1.6286 0.0000 35283.8311 -52868.3855 309.1350 -88152.2166 -52686.8676 308.7978 -12218.8015 -7.0020 455839.5171 -1.3176 -1.8502 LDB: ============= START OF LOAD BALANCING ============== 82907.9 LDB: TIME 82907.9 LOAD: AVG 1.54183 MAX 1.5841 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2601 LDB: TIME 82907.9 LOAD: AVG 1.54183 MAX 1.5841 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2601 LDB: ============== END OF LOAD BALANCING =============== 82907.9 SMD 3560400 -18.6201 -8.81272 -29.4349 0 0 -54.9657 PRESSURE: 3560400 -11524.3 -285.223 96.285 -285.223 -12102.9 165.666 87.0256 157.863 -12653.2 GPRESSURE: 3560400 268.393 -277.46 -17.451 -80.6084 174.178 164.089 149.114 231.144 -641.673 PRESSAVG: 3560400 695.669 -153.77 98.0326 -153.77 275.012 38.9939 87.0287 35.8671 -1019.85 GPRESSAVG: 3560400 704.542 -141.981 97.0126 -150.889 265.833 46.4586 84.5518 32.1104 -1025.17 ENERGY: 3560400 6346.0591 12386.1768 5007.5224 255.5260 -113478.2458 1153.6161 1.0018 0.0000 35410.5690 -52917.7746 310.2454 -88328.3436 -52731.8290 309.7307 -12093.5024 -66.3677 456245.0109 -16.3900 -18.2657 SMD 3560500 -18.7172 -8.43613 -29.7867 0 0 -30.5924 PRESSURE: 3560500 -11531.9 -224.553 20.5188 -224.553 -11365.7 -115.746 9.35761 -125.293 -12984.7 GPRESSURE: 3560500 322.184 -52.3155 -78.7406 -35.0477 669.025 33.472 -74.8306 -82.3473 -1235.8 PRESSAVG: 3560500 677.861 -52.8387 32.9068 -52.8387 420.233 23.9485 20.5927 12.6471 -1040.37 GPRESSAVG: 3560500 669.448 -45.2486 34.612 -49.1853 426.021 18.1773 13.5409 15.656 -1037.18 ENERGY: 3560500 6381.6929 12226.9090 5033.5796 263.1110 -113466.2640 1288.3988 0.4837 0.0000 35402.9328 -52869.1562 310.1785 -88272.0890 -52686.4609 310.3562 -11960.7782 -81.5299 456537.9155 19.2416 19.4296 SMD 3560600 -18.4757 -8.51314 -29.6749 0 0 -38.4255 PRESSURE: 3560600 -10816.7 -221.679 210.856 -221.679 -11869.3 -247.453 187.144 -256.27 -12376 GPRESSURE: 3560600 1037.76 -85.3124 264.067 -19.6933 484.925 -125.929 -15.9535 -111.803 -730.486 PRESSAVG: 3560600 633.595 -93.7689 -57.8429 -93.7689 319.814 -17.6989 -76.6504 -26.6845 -1115.13 GPRESSAVG: 3560600 639.739 -91.9465 -50.4068 -104.251 325.936 -17.4851 -69.9325 -18.1622 -1114.19 ENERGY: 3560600 6343.5068 12262.3298 4982.3725 258.0183 -113472.2970 1447.5596 1.4342 0.0000 35273.8700 -52903.2057 309.0477 -88177.0757 -52719.9239 309.6928 -11687.3190 264.0678 457410.7117 -53.9058 -49.5042 SMD 3560700 -18.0425 -8.40636 -29.5176 0 0 -49.4269 PRESSURE: 3560700 -11853 -44.8029 -158.938 -44.8029 -11712.8 132.368 -169.095 121.025 -12467.2 GPRESSURE: 3560700 409.048 -84.737 -16.1945 -0.890553 674.805 165.657 29.4478 -0.669866 -643.362 PRESSAVG: 3560700 668.466 39.1918 88.9803 39.1918 276.382 -109.201 74.8177 -117.924 -920.71 GPRESSAVG: 3560700 672.278 31.9833 86.1877 44.6509 276.537 -110.02 74.8753 -121.987 -923.921 ENERGY: 3560700 6360.4370 12139.2027 5003.7439 241.7566 -113346.0516 1379.7982 1.1038 0.0000 35262.5505 -52957.4588 308.9485 -88220.0093 -52770.1473 309.0426 -12010.9962 146.8303 456669.6105 8.0460 8.2980 SMD 3560800 -18.1236 -8.5819 -29.5841 0 0 -44.8791 PRESSURE: 3560800 -11792.1 -177.957 141.346 -177.957 -12337.4 129.015 111.738 113.6 -12923 GPRESSURE: 3560800 566.702 105.721 69.9508 76.3275 393.644 37.4858 129.52 -59.3297 -556.502 PRESSAVG: 3560800 661.845 81.3491 21.2542 81.3491 337.531 -44.3118 -1.41315 -54.2237 -991.355 GPRESSAVG: 3560800 666.15 82.9739 10.2082 70.7753 336.016 -46.001 -2.09476 -54.85 -982.33 ENERGY: 3560800 6357.1279 12227.6102 5102.3187 248.4545 -113733.0863 1553.0197 2.3989 0.0000 35285.5018 -52956.6546 309.1496 -88242.1565 -52772.6343 309.2969 -12350.8588 134.6148 455996.6137 2.6734 6.6118 SMD 3560900 -18.185 -8.69662 -29.7252 0 0 -35.1418 PRESSURE: 3560900 -11772.8 121.905 -34.8958 121.905 -12076.7 -61.6958 -50.7395 -83.2947 -13325.5 GPRESSURE: 3560900 554.874 81.7218 106.471 212.395 601.821 26.1929 -62.9979 -45.0254 -1203.41 PRESSAVG: 3560900 793.341 -20.3429 26.0154 -20.3429 359.858 -124.982 0.28449 -141.772 -1028.76 GPRESSAVG: 3560900 786.726 -26.8773 37.7079 -17.057 347.876 -124.351 -7.75275 -141.445 -1037.52 ENERGY: 3560900 6423.0591 12196.8984 5035.7571 232.1119 -113499.2787 1247.5077 2.4076 0.0000 35414.6323 -52946.9045 310.2810 -88361.5367 -52757.0118 310.1201 -12391.6740 -15.5717 456448.3944 41.4793 32.3616 SMD 3561000 -18.1395 -8.98656 -29.6705 0 0 -39.0108 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3561000 -11508.1 114.585 -233.772 114.585 -11970.9 -397.412 -243.227 -417.668 -13654 GPRESSURE: 3561000 770.87 -6.07729 -156.664 91.6341 186.478 -278.776 -220.267 -278.147 -1680.85 PRESSAVG: 3561000 796.424 72.1005 -135.655 72.1005 364.722 11.8414 -148.504 -9.31041 -1082.73 GPRESSAVG: 3561000 794.751 58.9027 -139.101 82.8209 353.221 6.07163 -148.922 -6.83842 -1085.11 TIMING: 3561000 CPU: 82879.9, 0.0233138/step Wall: 82879.9, 0.0233138/step, 15.7951 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3561000 6447.2422 12369.5506 5055.2898 271.8342 -113437.2830 1152.1444 1.7658 0.0000 35146.0816 -52993.3746 307.9281 -88139.4562 -52807.7495 309.4923 -12377.6662 -241.1662 456007.1878 26.1383 20.9549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3561000 WRITING COORDINATES TO DCD FILE AT STEP 3561000 WRITING COORDINATES TO RESTART FILE AT STEP 3561000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3561000 FINISHED WRITING RESTART VELOCITIES SMD 3561100 -18.5207 -8.9609 -29.7323 0 0 -34.7851 PRESSURE: 3561100 -11161.8 221.538 432.68 221.538 -10842.2 -40.8168 427.757 -50.5095 -12619.2 GPRESSURE: 3561100 918.654 47.2963 108.265 69.6055 777.694 207.502 110.084 -141.016 -849.123 PRESSAVG: 3561100 751.794 53.6165 3.64888 53.6165 321.031 -155.336 -3.04881 -173.098 -1061.89 GPRESSAVG: 3561100 752.019 63.7908 3.7059 54.5562 326.915 -137.492 -1.38035 -171.555 -1062.26 ENERGY: 3561100 6396.4343 12258.5612 5008.3218 239.4399 -113505.6452 1375.9327 1.0594 0.0000 35318.8952 -52907.0006 309.4422 -88225.8959 -52720.7049 309.2577 -11541.0678 282.4083 456035.3408 3.6443 5.5592 SMD 3561200 -18.445 -8.73467 -29.4501 0 0 -54.467 PRESSURE: 3561200 -10976.4 222.581 102.946 222.581 -11681.1 -2.66696 103.19 -8.43454 -13248.6 GPRESSURE: 3561200 677.41 53.8567 49.5401 127.108 64.157 82.8968 -46.4132 73.6467 -1401.51 PRESSAVG: 3561200 876.983 41.4212 162.528 41.4212 221.515 -45.9415 157.901 -52.7422 -1171.5 GPRESSAVG: 3561200 882.518 46.1611 164.42 34.4507 235.971 -58.978 158.714 -60.2855 -1170.1 ENERGY: 3561200 6404.0822 12202.8661 4972.4130 251.9963 -113379.9840 1170.2288 1.1452 0.0000 35583.5522 -52793.7001 311.7610 -88377.2523 -52605.2342 310.2688 -11968.6771 -219.9803 456333.9224 -24.3351 -17.2041 SMD 3561300 -18.2779 -8.68892 -29.2403 0 0 -69.1134 PRESSURE: 3561300 -10980.3 175.189 -20.9971 175.189 -12167.3 409.563 -28.7609 404.836 -13179.1 GPRESSURE: 3561300 862.52 173.017 -190.427 174.938 -46.4517 299.066 -65.4121 262.6 -1385.77 PRESSAVG: 3561300 734.614 29.4539 -12.4181 29.4539 284.197 -78.9424 -20.5015 -87.7578 -1110.34 GPRESSAVG: 3561300 733.444 31.303 -3.35782 26.8011 291.935 -75.1302 -21.0963 -85.0974 -1112.07 ENERGY: 3561300 6393.2961 12390.8178 5011.1674 259.7451 -113248.6762 1221.9144 1.0021 0.0000 35220.7824 -52749.9508 308.5826 -87970.7331 -52564.0468 309.9440 -12108.8836 -189.9006 456172.4612 -30.5100 -28.8956 SMD 3561400 -18.2273 -8.7186 -29.4206 0 0 -56.6516 PRESSURE: 3561400 -11934.7 -77.4707 52.0084 -77.4707 -12299.9 142.785 46.3008 133.521 -13090 GPRESSURE: 3561400 666.406 7.05475 56.5528 -13.2053 453.461 20.0487 109.881 76.7729 -943.97 PRESSAVG: 3561400 813.613 15.8477 7.14721 15.8477 270.737 -56.4713 1.21199 -65.31 -1044.35 GPRESSAVG: 3561400 816.959 10.3028 4.55462 39.9324 267.183 -61.8886 -0.915771 -65.3239 -1032.81 ENERGY: 3561400 6380.2117 12263.9424 5017.9926 261.0899 -113534.6625 1321.4447 1.1096 0.0000 35468.8984 -52819.9731 310.7564 -88288.8715 -52628.6812 309.8457 -12441.5216 58.6324 455372.4584 13.3337 17.1090 SMD 3561500 -18.5493 -8.49238 -29.4306 0 0 -56.0295 PRESSURE: 3561500 -11528.7 -329.122 204.267 -329.122 -12327.5 -90.1612 198.932 -102.655 -13564.1 GPRESSURE: 3561500 939.677 -284.175 330.308 -120.955 249.04 -126.878 237.776 -113.643 -1287.87 PRESSAVG: 3561500 745.042 -28.7607 -6.09233 -28.7607 356.903 -66.1159 -12.6811 -75.7695 -1095.32 GPRESSAVG: 3561500 742.494 -17.2034 -19.4903 -49.0382 351.849 -53.7237 -9.38255 -79.7348 -1097.33 ENERGY: 3561500 6438.4297 12436.3184 5053.3926 250.0331 -113493.0231 1283.5025 1.3545 0.0000 35189.2917 -52840.7007 308.3067 -88029.9924 -52653.1851 309.8894 -12473.4524 -33.0519 455612.5961 2.2076 -0.9943 SMD 3561600 -18.3822 -8.47812 -29.0365 0 0 -83.4804 PRESSURE: 3561600 -11889.1 234.365 5.55007 234.365 -12527.5 90.7985 4.79264 96.7279 -13247.4 GPRESSURE: 3561600 460.808 354.329 140.271 479.316 37.3861 75.0017 23.2886 133.968 -1242.72 PRESSAVG: 3561600 744.564 53.6688 105.857 53.6688 340.586 -58.8232 103.998 -61.5332 -1077.12 GPRESSAVG: 3561600 737.531 43.7857 121.601 58.1593 338.046 -63.734 106.991 -59.9972 -1086.4 ENERGY: 3561600 6406.1597 12414.7930 5055.6190 234.2224 -113384.5149 1091.0503 1.3957 0.0000 35290.8417 -52890.4331 309.1964 -88181.2747 -52704.4404 309.8722 -12554.6402 -248.1766 456885.9692 2.6774 -3.6075 SMD 3561700 -18.5932 -8.86283 -29.4071 0 0 -57.7966 PRESSURE: 3561700 -11116.1 107.913 -0.234842 107.913 -12068 15.2417 -12.1578 17.2926 -13130.6 GPRESSURE: 3561700 965.456 177.012 -163.999 164.076 183.303 -16.3732 73.4172 163.161 -1129.84 PRESSAVG: 3561700 673.244 96.0088 55.3214 96.0088 364.835 -2.08452 52.5681 -1.04147 -1027.25 GPRESSAVG: 3561700 676.566 104.905 54.0232 90.0809 357.374 -7.64501 42.9281 -4.20588 -1023.19 ENERGY: 3561700 6383.6641 12358.1093 5021.0176 244.8940 -113592.9616 1359.6068 1.1204 0.0000 35315.7169 -52908.8324 309.4143 -88224.5494 -52720.5248 310.0663 -12104.9190 6.3075 456392.9893 3.6082 3.5844 SMD 3561800 -18.1146 -9.07903 -28.9783 0 0 -87.6625 PRESSURE: 3561800 -11110 121.649 148.731 121.649 -11960 270.502 125.291 262.03 -13171.9 GPRESSURE: 3561800 829.832 67.5531 304.898 71.6694 225.595 71.9101 304.594 41.0254 -1177.95 PRESSAVG: 3561800 706.976 59.551 75.0411 59.551 329.31 -11.9453 57.3118 -14.1106 -1084.14 GPRESSAVG: 3561800 708.245 53.2839 71.6015 58.293 333.281 -18.0912 65.1989 -8.25029 -1082.05 ENERGY: 3561800 6394.7894 12381.7604 4957.2425 255.4119 -113451.1793 1239.8207 2.4563 0.0000 35232.7568 -52986.9413 308.6875 -88219.6981 -52804.7234 309.5315 -12080.6510 -40.8413 456227.1698 -15.9514 -13.5093 SMD 3561900 -17.7841 -8.6686 -29.1475 0 0 -75.9786 PRESSURE: 3561900 -11146 -151.004 23.3015 -151.004 -11373.4 31.5242 -9.73462 17.1213 -13193.1 GPRESSURE: 3561900 773.72 -40.3801 92.8453 13.4492 732.058 -45.6081 9.28857 -45.2481 -964.823 PRESSAVG: 3561900 654.514 109.156 16.6366 109.156 359.896 30.9453 -14.4858 21.2417 -1161.58 GPRESSAVG: 3561900 655.189 112.987 6.66005 107.217 368.452 42.0551 -18.8288 24.9791 -1171.13 ENERGY: 3561900 6343.7720 12279.6209 5005.1419 245.4774 -113376.5891 1229.7639 3.0429 0.0000 35392.2786 -52877.4916 310.0851 -88269.7701 -52686.8900 309.3208 -11904.1494 180.3185 455986.4574 -49.0582 -49.1632 SMD 3562000 -17.8563 -8.53098 -29.0677 0 0 -81.5877 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3562000 -11113.3 8.95444 143.327 8.95444 -11246.9 -86.6147 112.353 -100.791 -13570.4 GPRESSURE: 3562000 857.736 73.9523 263.145 -6.63112 610.8 -107.642 236.348 -124.254 -1310.51 PRESSAVG: 3562000 698.268 56.3911 72.839 56.3911 465.699 39.9968 39.1356 24.1775 -1185.55 GPRESSAVG: 3562000 699.719 58.139 83.386 67.5014 460.813 40.8625 37.115 19.2654 -1177.23 TIMING: 3562000 CPU: 82903.3, 0.0234165/step Wall: 82903.3, 0.0234165/step, 15.8582 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3562000 6400.2331 12324.9319 4962.7283 267.6408 -113233.6930 1222.5027 4.0716 0.0000 35255.3987 -52796.1859 308.8859 -88051.5846 -52614.3667 310.0972 -11976.8294 52.6754 455726.1054 -7.1951 -5.5649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3562000 WRITING COORDINATES TO DCD FILE AT STEP 3562000 WRITING COORDINATES TO RESTART FILE AT STEP 3562000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3562000 FINISHED WRITING RESTART VELOCITIES SMD 3562100 -17.7741 -8.65387 -28.7349 0 0 -104.78 PRESSURE: 3562100 -12250.5 356.394 -143.362 356.394 -12184.4 151.64 -170.875 135.83 -13653.7 GPRESSURE: 3562100 220.411 217.283 -67.4273 271.491 85.3252 64.5321 85.8718 1.07193 -1517.85 PRESSAVG: 3562100 755.235 54.2348 16.1746 54.2348 435.639 35.773 -17.1821 22.2448 -1152.65 GPRESSAVG: 3562100 762.876 59.7194 23.6298 40.9008 433.881 26.974 -13.4759 22.5303 -1150.62 ENERGY: 3562100 6438.3927 12255.8948 4986.5573 244.5713 -113287.0123 1110.4722 3.4328 0.0000 35391.5139 -52856.1773 310.0784 -88247.6911 -52669.7717 310.1806 -12696.1949 -404.0396 456380.6639 12.7410 15.3801 SMD 3562200 -18.0716 -8.76142 -28.9387 0 0 -90.6939 PRESSURE: 3562200 -11383.6 5.13792 -149.266 5.13792 -11640.1 -367.751 -171.366 -374.414 -12834.8 GPRESSURE: 3562200 861.991 54.6564 -104.323 69.9222 833.308 -437.961 -96.8411 -324.47 -805.845 PRESSAVG: 3562200 657.408 34.3097 23.5737 34.3097 489.33 40.1124 -1.88604 30.3469 -1161.72 GPRESSAVG: 3562200 656.025 24.2324 13.8489 31.4595 488.736 41.9286 -3.32273 37.8015 -1167.42 ENERGY: 3562200 6415.5875 12338.4498 5011.7984 253.5259 -113316.8267 1228.1948 2.8781 0.0000 35194.7895 -52871.6028 308.3549 -88066.3922 -52688.1987 309.5903 -11952.8387 296.4846 455395.7447 -4.9955 -7.5537 SMD 3562300 -18.1203 -8.92428 -29.2172 0 0 -71.4138 PRESSURE: 3562300 -11716.3 -30.2604 226.863 -30.2604 -11968.8 140.68 204.745 139.065 -13479.6 GPRESSURE: 3562300 443.831 -89.8838 193.462 -83.68 315.269 35.9326 245.623 86.1647 -1487.29 PRESSAVG: 3562300 704.974 -21.6838 -4.82589 -21.6838 397.165 -84.0656 -27.5824 -88.6836 -1145.01 GPRESSAVG: 3562300 694.085 -12.5354 -3.04638 -15.943 405.548 -76.4247 -17.2829 -94.6844 -1152.32 ENERGY: 3562300 6438.6316 12260.4745 5034.1144 248.7649 -113347.1269 1268.7186 1.5881 0.0000 35288.8274 -52806.0073 309.1788 -88094.8348 -52620.3307 309.6304 -12388.2311 -242.7309 455903.9492 -14.2901 -17.5617 SMD 3562400 -17.834 -8.94479 -29.0361 0 0 -84.064 PRESSURE: 3562400 -11143.1 219.597 -17.6246 219.597 -11761.2 139.124 -41.8594 137.58 -13046.2 GPRESSURE: 3562400 917.877 111.288 197.116 4.39092 216.205 60.9434 -22.1896 118.712 -1205.68 PRESSAVG: 3562400 837.789 78.5956 123.374 78.5956 366.234 -30.7685 94.7392 -29.9231 -1172.39 GPRESSAVG: 3562400 832.655 66.3298 125.715 87.1794 364.483 -35.896 86.5251 -27.8573 -1161.2 ENERGY: 3562400 6351.3968 12346.5113 5026.7351 247.0567 -113046.2446 1168.7644 2.2101 0.0000 35074.9892 -52828.5809 307.3052 -87903.5701 -52641.9019 309.7747 -11983.4872 -23.8646 455853.0680 10.5437 11.9782 SMD 3562500 -17.9282 -8.46868 -28.9586 0 0 -89.5155 PRESSURE: 3562500 -11611.2 33.3747 45.4863 33.3747 -12176.9 -106.344 5.6181 -102.706 -13135.2 GPRESSURE: 3562500 540.495 -136.69 -24.384 0.586316 120.256 215.777 -185.395 -67.7448 -1235.51 PRESSAVG: 3562500 720.03 -29.9146 -9.03152 -29.9146 361.692 -99.6514 -35.6639 -97.5928 -1034.8 GPRESSAVG: 3562500 734.711 -27.7033 -18.9966 -34.3101 354.268 -88.3196 -30.2728 -98.2885 -1043.31 ENERGY: 3562500 6497.0991 12403.0781 5013.7957 237.9009 -113130.3483 1127.8011 2.5577 0.0000 35103.4520 -52744.6637 307.5546 -87848.1157 -52569.1004 309.8078 -12307.7392 -191.5862 455877.7202 15.6418 15.2233 SMD 3562600 -18.0872 -8.81668 -29.1734 0 0 -74.6646 PRESSURE: 3562600 -11039.1 568.824 -17.2773 568.824 -11099.5 -372.632 -51.2489 -372.226 -12918.6 GPRESSURE: 3562600 1064.24 205.225 -103.281 302.807 1052.91 17.4755 -117.421 -95.7125 -774.809 PRESSAVG: 3562600 710.948 49.2128 45.4064 49.2128 338.842 -52.5439 9.4333 -53.9331 -1056.27 GPRESSAVG: 3562600 704.128 54.9596 46.4858 51.4036 334.479 -67.5615 4.75947 -57.8815 -1047.22 ENERGY: 3562600 6401.8727 12398.6470 5007.5977 248.0717 -113335.3216 1334.0373 2.0474 0.0000 35224.9064 -52718.1414 308.6187 -87943.0478 -52537.9458 310.1311 -11685.7456 447.4474 455312.3780 -2.1604 -2.8700 SMD 3562700 -18.1695 -8.55561 -29.276 0 0 -67.6052 PRESSURE: 3562700 -11265.4 209.665 -62.6455 209.665 -11752.8 -153.146 -92.5858 -158.971 -12740.6 GPRESSURE: 3562700 906.338 48.297 18.058 97.8351 788.24 150.755 -83.5631 265.104 -810.829 PRESSAVG: 3562700 784.504 35.8157 -45.5726 35.8157 235.153 68.4378 -73.3261 64.7535 -1143.25 GPRESSAVG: 3562700 782.667 28.2963 -45.7192 30.9774 244.926 74.52 -72.2971 72.7571 -1141.19 ENERGY: 3562700 6367.3817 12313.1965 5024.3848 264.5518 -113543.6433 1524.7097 1.6618 0.0000 35261.0759 -52786.6813 308.9356 -88047.7571 -52597.0331 309.9630 -11919.6079 294.5831 455826.4289 -41.1975 -37.8671 SMD 3562800 -18.0964 -8.7279 -29.576 0 0 -46.8304 PRESSURE: 3562800 -11399.3 182.735 -10.2999 182.735 -11698.5 21.9829 -45.3854 4.32337 -12723.5 GPRESSURE: 3562800 783.304 212.161 -1.55834 -45.4119 488.257 46.7606 -12.0565 -100.377 -596.715 PRESSAVG: 3562800 728.53 113.3 45.7463 113.3 257.427 55.4224 12.5227 44.2426 -915.295 GPRESSAVG: 3562800 731.208 113.664 41.3001 113.51 251.252 55.2123 11.9539 26.3383 -913.17 ENERGY: 3562800 6462.8649 12250.1773 4992.5428 243.9411 -113510.1311 1336.2643 2.4861 0.0000 35433.0232 -52788.8314 310.4421 -88221.8546 -52597.8799 310.6878 -11940.4312 224.9484 455423.0504 23.5539 23.0968 SMD 3562900 -18.2637 -9.21487 -30.0367 0 0 -14.8862 PRESSURE: 3562900 -11484.2 204.954 116.365 204.954 -12263 247.506 98.4893 221.922 -12898.1 GPRESSURE: 3562900 468.234 60.4165 147.026 41.7179 -64.3356 195.007 125.176 179.37 -1100.63 PRESSAVG: 3562900 706.584 93.958 80.5854 93.958 251.209 119.797 54.8086 95.0377 -874.11 GPRESSAVG: 3562900 706.19 94.6975 81.5507 94.0754 251.932 122.861 54.9791 98.4233 -880.03 ENERGY: 3562900 6356.0836 12388.3917 4984.1676 260.0364 -113217.6765 1025.5072 2.6568 0.0000 35402.5739 -52798.2594 310.1753 -88200.8333 -52608.3336 309.9032 -12215.0653 -232.2424 456107.3522 27.8943 26.0307 SMD 3563000 -18.2241 -9.1639 -30.0905 0 0 -11.2239 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3563000 -11889.4 -117.31 -271.578 -117.31 -12214.4 6.90049 -287.492 -20.7287 -12742.7 GPRESSURE: 3563000 101.972 -54.9318 -299.546 -122.059 105.167 17.8121 -226.059 5.14703 -878.926 PRESSAVG: 3563000 761.144 119.997 -28.6265 119.997 305.823 11.6271 -47.087 -13.6308 -1039.86 GPRESSAVG: 3563000 768.025 119.813 -18.4518 124.783 311.173 5.72325 -51.234 0.525617 -1041.99 TIMING: 3563000 CPU: 82926.6, 0.0233095/step Wall: 82926.6, 0.0233095/step, 15.7792 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3563000 6416.0665 12361.5080 4980.1318 247.6123 -113408.9612 1168.0169 2.9487 0.0000 35503.6755 -52729.0014 311.0611 -88232.6769 -52540.5641 310.7807 -12282.1709 -223.9287 456142.4829 9.0365 12.4011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3563000 WRITING COORDINATES TO DCD FILE AT STEP 3563000 WRITING COORDINATES TO RESTART FILE AT STEP 3563000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3563000 FINISHED WRITING RESTART VELOCITIES SMD 3563100 -18.0409 -9.03405 -30.0209 0 0 -16.1236 PRESSURE: 3563100 -11239.7 107.166 130.62 107.166 -11983.2 282.459 98.6523 256.721 -12634.2 GPRESSURE: 3563100 952.633 71.5173 182.072 107.587 403.597 243.435 198.371 39.9312 -525.21 PRESSAVG: 3563100 602.481 128.832 13.3647 128.832 293.954 20.5431 -13.3569 -4.7803 -898.165 GPRESSAVG: 3563100 597.668 133.523 8.7596 131.444 297.755 20.6091 -2.51632 -5.97991 -892.484 ENERGY: 3563100 6467.4620 12171.3777 4990.2240 230.5071 -113231.7147 1328.2470 4.1419 0.0000 35323.4510 -52716.3041 309.4821 -88039.7551 -52530.9715 310.2674 -11952.3628 277.0067 455514.2589 -0.5765 0.9795 SMD 3563200 -17.9847 -8.93272 -29.9025 0 0 -24.4226 PRESSURE: 3563200 -11290.3 4.8469 -371.062 4.8469 -11796.9 100.219 -394.735 83.1215 -12619.5 GPRESSURE: 3563200 771.694 57.9165 -76.453 19.0626 299.033 77.4571 -230.319 -166.222 -650.754 PRESSAVG: 3563200 682.515 -59.9792 25.3538 -59.9792 229.312 129.318 1.04665 109.311 -999.179 GPRESSAVG: 3563200 678.396 -63.2251 22.792 -52.0489 223.039 130.326 -10.1138 94.5378 -1001.1 ENERGY: 3563200 6312.0133 12405.5368 5056.2883 241.0411 -113366.3417 1330.4560 2.5866 0.0000 35387.8584 -52630.5610 310.0464 -88018.4194 -52442.9983 309.4773 -11902.2253 139.9909 455439.5210 -29.1176 -33.2231 SMD 3563300 -18.1337 -9.18721 -30.008 0 0 -17.1633 PRESSURE: 3563300 -11543.3 48.0602 -349.439 48.0602 -12519.7 258.63 -374.25 243.627 -13510.1 GPRESSURE: 3563300 484.615 168.351 -185.89 138.157 -71.7827 465.005 -165.454 161.782 -1244.63 PRESSAVG: 3563300 712.992 -35.3108 -30.9624 -35.3108 281.16 87.9908 -54.9366 72.291 -938.674 GPRESSAVG: 3563300 716.993 -27.329 -32.3176 -48.5823 282.074 92.1866 -56.4248 74.9443 -943.409 ENERGY: 3563300 6438.5032 12118.8689 5066.9896 238.6510 -113050.4853 1094.9206 3.2509 0.0000 35323.1386 -52766.1625 309.4794 -88089.3011 -52575.9620 310.2938 -12524.3616 -277.2666 456319.2153 18.4925 18.5526 SMD 3563400 -18.3308 -9.64807 -29.52 0 0 -51.1357 PRESSURE: 3563400 -11946.2 -1.69774 -74.3271 -1.69774 -12348.9 305.254 -91.2661 297.709 -13478 GPRESSURE: 3563400 424.601 277.159 50.9812 132.788 110.397 309.712 -122.367 137.372 -1320.29 PRESSAVG: 3563400 789.743 -43.3671 111.334 -43.3671 277.07 114.354 90.2365 101.553 -958.128 GPRESSAVG: 3563400 792.425 -50.7036 113.219 -49.2855 279.241 106.694 87.4493 115.705 -958.372 ENERGY: 3563400 6430.3958 12267.0204 5047.0159 220.6308 -113351.7783 1333.4703 1.2284 0.0000 35274.8981 -52777.1187 309.0567 -88052.0168 -52591.0178 309.5613 -12591.0521 -261.7639 456535.3599 36.2283 37.7647 SMD 3563500 -18.5011 -10.1331 -29.1939 0 0 -73.8617 PRESSURE: 3563500 -11439.2 -309.914 448.085 -309.914 -11637.1 383.983 444.211 373.9 -12850 GPRESSURE: 3563500 787.829 -209.85 299.514 -125.256 580.804 376.011 139.477 162.177 -679.233 PRESSAVG: 3563500 640.947 -47.7528 -18.6912 -47.7528 335.379 96.8113 -29.0012 86.689 -1025.66 GPRESSAVG: 3563500 640.292 -39.7893 -21.3483 -45.1569 334.317 106.576 -23.4003 73.4188 -1029.15 ENERGY: 3563500 6386.5074 12340.7647 5036.9104 257.0327 -113502.0231 1238.3040 1.0283 0.0000 35333.4779 -52907.9977 309.5700 -88241.4756 -52716.8188 309.7475 -11975.4337 229.8002 457181.1617 -16.4440 -18.1790 SMD 3563600 -18.4425 -10.5681 -29.4616 0 0 -55.3342 PRESSURE: 3563600 -11741.6 245.812 317.988 245.812 -11555.8 -41.3442 310.999 -50.7961 -12948.1 GPRESSURE: 3563600 575.071 220.567 -14.7922 205.395 551.23 28.7332 -98.9309 -20.5798 -882.609 PRESSAVG: 3563600 690.709 -5.2238 -39.6079 -5.2238 269.087 90.5508 -42.6993 81.9125 -927.84 GPRESSAVG: 3563600 676.758 -15.4347 -33.229 0.337088 272.987 89.065 -37.3716 89.0035 -915.526 ENERGY: 3563600 6397.5314 12313.7155 5010.4980 231.1351 -113463.5373 1357.6084 1.0248 0.0000 35236.0183 -52916.0057 308.7161 -88152.0240 -52736.8799 309.5149 -12081.8459 81.2305 455805.4590 10.6522 11.4061 SMD 3563700 -18.6348 -10.764 -29.6268 0 0 -43.9273 PRESSURE: 3563700 -11503.1 245.576 -380.412 245.576 -12151.7 -507.959 -393.593 -523.886 -12849.9 GPRESSURE: 3563700 664.888 -1.53958 -305.62 171.305 216.158 -208.362 -407.547 -201.985 -904.462 PRESSAVG: 3563700 540.074 -21.4228 -79.6241 -21.4228 408.633 -92.339 -88.5255 -105.633 -968.059 GPRESSAVG: 3563700 550.053 -19.5653 -77.4404 -16.2067 412.044 -82.3353 -90.2992 -107.54 -977.238 ENERGY: 3563700 6434.2181 12320.5785 4975.1793 232.7291 -113288.8223 1107.4893 1.9087 0.0000 35259.4492 -52957.2703 308.9214 -88216.7194 -52776.6418 309.6788 -12168.2606 -7.8054 456425.7556 -6.4503 -5.0470 SMD 3563800 -18.6677 -10.5147 -30.1408 0 0 -8.28268 PRESSURE: 3563800 -10999.1 75.2624 -47.5206 75.2624 -11687.5 -75.2691 -76.4284 -93.5751 -12745 GPRESSURE: 3563800 882.164 -99.646 26.8713 5.6456 764.96 -5.99808 206.7 -181.07 -719.867 PRESSAVG: 3563800 626.655 -80.9963 -53.9764 -80.9963 278.848 -99.5751 -73.4422 -116.858 -955.397 GPRESSAVG: 3563800 625.308 -73.0754 -54.7958 -90.7763 272.562 -111.964 -68.0398 -115.605 -951.319 ENERGY: 3563800 6330.1028 12200.1015 5024.2095 240.0520 -113426.9982 1223.6875 3.2880 0.0000 35408.1006 -52997.4564 310.2238 -88405.5570 -52803.1536 309.4298 -11810.5406 309.0856 456034.3828 -16.6316 -17.8165 SMD 3563900 -18.4818 -10.2273 -30.1938 0 0 -4.67119 PRESSURE: 3563900 -11591.6 146.391 -189.227 146.391 -12280.8 -44.0664 -211.643 -58.863 -13009.6 GPRESSURE: 3563900 633.635 374.697 -113.085 205.597 192.207 108.147 -161.744 -151.728 -986.299 PRESSAVG: 3563900 600.011 -19.6651 19.1497 -19.6651 426.297 -47.0213 -9.98564 -64.2504 -998.24 GPRESSAVG: 3563900 600.948 -20.1291 18.5361 -20.3568 432.76 -35.3857 -14.9781 -67.4167 -998.875 ENERGY: 3563900 6403.5680 12173.3625 4989.4609 251.6564 -113512.4932 1309.2079 3.0293 0.0000 35384.1695 -52998.0388 310.0141 -88382.2083 -52811.4272 309.9132 -12294.0113 -53.4856 456411.8397 9.3556 11.6110 SMD 3564000 -18.5786 -10.4643 -29.9454 0 0 -21.9977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3564000 -11444.6 -149.066 -356.428 -149.066 -12199.8 -233.266 -388.881 -238.938 -13319.5 GPRESSURE: 3564000 843.403 -18.2635 -233.942 81.3909 207.962 -257.39 -201.831 -194.562 -1174.3 PRESSAVG: 3564000 744.398 71.0894 -123.306 71.0894 316.551 25.8822 -153.565 18.5316 -1025.11 GPRESSAVG: 3564000 749.254 72.1104 -131.087 76.9393 312.758 15.5553 -162.775 10.6664 -1022.38 TIMING: 3564000 CPU: 82949.9, 0.0232636/step Wall: 82949.9, 0.0232636/step, 15.7417 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3564000 6416.5201 12239.9803 5039.7727 258.7241 -113263.4361 1332.5272 1.8216 0.0000 35085.1524 -52888.9377 307.3943 -87974.0901 -52704.3690 309.5169 -12321.2894 -40.9796 457322.8594 11.9478 13.2108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3564000 WRITING COORDINATES TO DCD FILE AT STEP 3564000 WRITING COORDINATES TO RESTART FILE AT STEP 3564000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3564000 FINISHED WRITING RESTART VELOCITIES SMD 3564100 -18.5874 -10.301 -29.7324 0 0 -36.8639 PRESSURE: 3564100 -11552.6 34.801 137.887 34.801 -11666.1 -148.464 103.901 -157.055 -12789.4 GPRESSURE: 3564100 874.427 62.1985 -1.26367 111.751 608.431 -244.615 230.102 -166.507 -752.673 PRESSAVG: 3564100 724.847 55.159 -29.2937 55.159 363.77 0.375521 -59.5305 -5.92277 -1040.22 GPRESSAVG: 3564100 716.412 45.4241 -24.3108 53.7385 356.505 -0.931164 -53.6047 -1.75562 -1038.88 ENERGY: 3564100 6286.3749 12271.1782 5009.9286 255.0337 -113646.3246 1469.0575 2.0449 0.0000 35458.8988 -52893.8079 310.6688 -88352.7067 -52702.5782 309.0609 -12002.7312 243.3955 456586.4155 16.1332 11.3462 SMD 3564200 -18.5413 -10.3833 -29.5695 0 0 -48.2551 PRESSURE: 3564200 -12038.1 118.525 325.158 118.525 -11275.4 -144.77 302.596 -150.636 -13060.6 GPRESSURE: 3564200 502.213 193.373 231.843 -18.5558 559.388 -3.16514 310.198 -170.679 -1073.75 PRESSAVG: 3564200 639.061 -98.1523 44.6724 -98.1523 424.779 65.8818 18.1927 58.5576 -1122.99 GPRESSAVG: 3564200 638.003 -93.6181 43.215 -98.2456 414.665 67.9679 20.2917 60.3352 -1125.75 ENERGY: 3564200 6304.0932 12264.7006 5029.2960 265.6129 -113223.0152 1183.8510 1.3243 0.0000 35236.1174 -52938.0197 308.7169 -88174.1371 -52748.4015 308.7799 -12124.6994 -4.0490 456787.4225 -19.7174 -24.3608 LDB: ============= START OF LOAD BALANCING ============== 82998.9 LDB: ============== END OF LOAD BALANCING =============== 82998.9 SMD 3564300 -18.0627 -10.3657 -29.842 0 0 -29.3893 PRESSURE: 3564300 -11962.6 -435.777 92.8202 -435.777 -11343.2 -113.707 69.3845 -119.686 -12791.2 GPRESSURE: 3564300 894.524 -288.091 58.0064 -486.321 666.611 -22.22 125.524 -129.77 -512.321 PRESSAVG: 3564300 677.772 -54.61 11.9753 -54.61 416.817 -92.0494 -8.48777 -98.5699 -1075.89 GPRESSAVG: 3564300 693.978 -71.7664 13.3797 -44.8435 419.467 -82.1473 -12.497 -94.0754 -1071.69 ENERGY: 3564300 6385.3527 12233.7008 5000.3542 248.3218 -113450.5295 1262.3914 1.0875 0.0000 35358.9591 -52960.3620 309.7932 -88319.3211 -52769.4606 308.7782 -12032.3228 349.6047 455882.9350 6.2320 13.9186 LDB: ============= START OF LOAD BALANCING ============== 83001.3 LDB: TIME 83001.3 LOAD: AVG 1.5375 MAX 1.58086 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25677 LDB: TIME 83001.3 LOAD: AVG 1.5375 MAX 1.58086 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25677 LDB: ============== END OF LOAD BALANCING =============== 83001.3 SMD 3564400 -18.2896 -10.323 -29.8067 0 0 -31.9144 PRESSURE: 3564400 -11883.1 29.4483 -338.796 29.4483 -11709.5 63.7279 -357.919 60.6466 -12911.6 GPRESSURE: 3564400 498.231 -29.8498 -304.768 -124.827 122.005 68.3662 -252.28 -93.5672 -1134.19 PRESSAVG: 3564400 617.937 28.2994 10.2004 28.2994 423.528 -18.0471 -9.31043 -20.2926 -947.61 GPRESSAVG: 3564400 597.291 40.0391 10.8988 12.0027 424.484 -31.7995 -3.03873 -20.4539 -949.482 ENERGY: 3564400 6342.8686 12289.9783 5045.7233 266.8018 -113107.8804 1156.8643 1.1724 0.0000 35193.5923 -52810.8794 308.3444 -88004.4717 -52624.8710 309.6985 -12168.0951 -171.3189 456988.7970 31.2850 24.0977 SMD 3564500 -18.1473 -10.2167 -29.3198 0 0 -65.813 PRESSURE: 3564500 -11322.1 381.596 23.2644 381.596 -11030.5 -143.243 1.19588 -150.649 -12190.7 GPRESSURE: 3564500 1177.86 46.9309 17.5419 202.98 1097.54 -4.77619 -204.607 -304.525 -495.386 PRESSAVG: 3564500 605.737 -41.3629 -17.2474 -41.3629 305.496 11.0937 -33.4671 3.17349 -969.905 GPRESSAVG: 3564500 616.458 -39.8941 -26.9512 -38.4122 324.579 14.5113 -27.3118 -1.3318 -976.579 ENERGY: 3564500 6328.4222 12215.0576 5023.4954 234.6104 -113442.2945 1481.3274 1.5564 0.0000 35246.4178 -52911.4074 308.8072 -88157.8252 -52721.6296 308.9298 -11514.4428 593.3373 456493.4474 -19.5572 -11.8475 SMD 3564600 -17.5921 -10.3575 -29.2876 0 0 -68.116 PRESSURE: 3564600 -11709 -34.3471 -145.883 -34.3471 -11977.5 367.967 -169.547 360.18 -13052.8 GPRESSURE: 3564600 693.004 -90.3181 -120.543 -46.0978 99.2176 287.554 -214.115 318.953 -1081.79 PRESSAVG: 3564600 751.465 -18.3558 34.7834 -18.3558 450.138 70.3014 14.4391 64.7455 -1112.3 GPRESSAVG: 3564600 749.845 -14.2866 39.3768 -15.504 447.913 74.4322 4.91517 70.0405 -1110.1 ENERGY: 3564600 6326.3871 12367.0130 5061.7200 239.7039 -113217.6384 1121.4878 1.9981 0.0000 35234.7712 -52864.5573 308.7052 -88099.3286 -52683.3568 309.4165 -12246.4066 -96.5217 457202.7496 29.7677 29.2188 SMD 3564700 -17.4755 -10.3526 -29.4842 0 0 -54.5251 PRESSURE: 3564700 -12353.8 -150.39 -109.126 -150.39 -12243.1 28.3938 -136.798 7.37631 -13273.3 GPRESSURE: 3564700 170.151 -122.832 -85.091 9.15779 220.167 28.9312 -67.9538 12.6821 -1268.92 PRESSAVG: 3564700 699.365 -76.2935 -19.6328 -76.2935 288.926 -12.4235 -44.5007 -23.4476 -1033.29 GPRESSAVG: 3564700 696.046 -81.4221 -10.3323 -71.1163 275.954 -21.2841 -39.9472 -16.4971 -1027.27 ENERGY: 3564700 6501.0270 12168.8499 5036.7620 266.7302 -113353.2056 1213.3478 3.0266 0.0000 35367.1767 -52796.2855 309.8652 -88163.4621 -52607.9648 309.8577 -12623.3898 -292.8669 456377.7908 -14.9986 -18.4238 SMD 3564800 -17.5017 -10.46 -29.5753 0 0 -48.2679 PRESSURE: 3564800 -11579.8 -295.544 -118.945 -295.544 -12608 137.008 -136.165 117.179 -13315.4 GPRESSURE: 3564800 472.624 -106.885 -219.01 4.23165 149.858 229.884 1.60353 275.704 -1271.23 PRESSAVG: 3564800 728.342 -74.2692 16.5845 -74.2692 366.719 4.41422 -9.8293 -17.1098 -999.44 GPRESSAVG: 3564800 719.784 -74.0389 12.9284 -83.8782 376.573 7.23641 -17.7937 -28.2141 -1001.3 ENERGY: 3564800 6449.2726 12171.2378 5110.1990 277.3717 -112788.1621 827.3253 1.6005 0.0000 35118.3271 -52832.8281 307.6849 -87951.1552 -52645.3127 308.8219 -12501.0567 -216.2500 456082.0414 31.8737 31.6846 SMD 3564900 -17.8831 -10.2954 -30.0408 0 0 -15.9942 PRESSURE: 3564900 -11158.7 -216.148 107.123 -216.148 -11873.4 -34.7127 90.5719 -44.5097 -12897.2 GPRESSURE: 3564900 793.837 5.43491 95.683 -67.1314 446.108 86.7777 -103.403 -110.817 -522.226 PRESSAVG: 3564900 716.181 -40.5931 -0.0661373 -40.5931 332.495 -28.4723 -11.2276 -41.8862 -1089.63 GPRESSAVG: 3564900 726.816 -29.1263 -1.5068 -44.9179 335.483 -18.9212 -4.52537 -44.9183 -1089.53 ENERGY: 3564900 6371.1810 12302.2858 5022.9005 243.4519 -113451.4910 1298.8013 1.8331 0.0000 35379.7482 -52831.2892 309.9753 -88211.0374 -52643.9019 309.2804 -11976.4139 239.2397 454932.4940 -13.6518 -9.0756 SMD 3565000 -18.235 -10.199 -30.1656 0 0 -7.39127 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3565000 -10731 -89.8289 202.57 -89.8289 -11493.6 -226.783 169.155 -234.405 -12386 GPRESSURE: 3565000 1316.02 11.7631 211.275 -84.7714 770.784 -282.706 169.278 -144.488 -266.427 PRESSAVG: 3565000 628.91 46.8392 138.391 46.8392 308.151 -80.1586 109.238 -85.0902 -982.82 GPRESSAVG: 3565000 630.003 37.6634 137.871 57.9898 299.541 -82.1063 107.016 -84.977 -985.937 TIMING: 3565000 CPU: 82973.2, 0.0233171/step Wall: 82973.2, 0.0233171/step, 15.7714 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3565000 6293.3104 12247.0887 5092.0931 246.2800 -113119.0074 1222.0279 3.7151 0.0000 35196.8781 -52817.6141 308.3732 -88014.4921 -52632.2376 309.8506 -11536.8626 606.7932 454891.5023 -15.2530 -18.7979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3565000 WRITING COORDINATES TO DCD FILE AT STEP 3565000 WRITING COORDINATES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART VELOCITIES SMD 3565100 -18.2431 -10.2106 -29.9079 0 0 -25.3671 PRESSURE: 3565100 -12015.8 70.1466 -248.332 70.1466 -12144.6 -343.518 -273.661 -349.185 -13213.2 GPRESSURE: 3565100 347.888 252.71 -20.5549 108.126 203.359 -256.226 -46.892 -286.19 -1127.69 PRESSAVG: 3565100 668.115 100.629 133.121 100.629 378.008 -117.659 103.323 -122.774 -1020.45 GPRESSAVG: 3565100 674.557 93.6494 138.093 90.6961 375.481 -121.482 117.118 -111.692 -1017.05 ENERGY: 3565100 6336.7729 12279.0972 5062.2431 271.4924 -113253.0530 1194.9115 2.5240 0.0000 35226.5434 -52879.4685 308.6331 -88106.0119 -52693.7362 309.0365 -12457.8686 -192.1477 455950.1607 8.5577 10.9946 SMD 3565200 -17.6933 -10.3852 -29.6876 0 0 -40.7428 PRESSURE: 3565200 -11705.5 -120.38 63.0822 -120.38 -11808.5 -166.622 58.3317 -177.252 -13273.2 GPRESSURE: 3565200 581.099 159.376 219.438 161.277 308.653 -121.97 269.779 -54.6811 -1188.44 PRESSAVG: 3565200 548.157 -34.1016 128.735 -34.1016 468.487 -64.9144 113.667 -72.2556 -1047.01 GPRESSAVG: 3565200 543.531 -25.0361 123.512 -33.721 470.511 -67.6658 95.6012 -72.564 -1042.28 ENERGY: 3565200 6433.8706 12341.5699 5053.9861 245.0578 -113470.9924 1319.3196 2.1031 0.0000 35205.2358 -52869.8494 308.4464 -88075.0852 -52693.6088 309.1304 -12262.3938 -99.5616 456749.9915 -10.1202 -9.4142 SMD 3565300 -17.3479 -9.54399 -29.8423 0 0 -30.0624 PRESSURE: 3565300 -12416.7 67.8813 677.667 67.8813 -12510.8 -97.0952 673.504 -104.195 -13698.1 GPRESSURE: 3565300 223.619 -136.634 594.68 -230.22 -109.798 65.4926 716.627 -146.74 -1548.39 PRESSAVG: 3565300 565.24 -36.3242 190.213 -36.3242 516.153 -111.096 187.357 -117.758 -1025.68 GPRESSAVG: 3565300 559.994 -46.3613 188.543 -36.0455 518.83 -108.698 179.809 -128.953 -1028.11 ENERGY: 3565300 6378.5502 12232.2269 4989.0142 260.3576 -113457.3801 1237.9359 1.2073 0.0000 35417.6153 -52940.4728 310.3071 -88358.0880 -52748.3017 309.8027 -12875.1883 -478.1894 457222.3874 18.5717 16.9041 SMD 3565400 -17.4367 -9.65859 -29.8854 0 0 -27.1379 PRESSURE: 3565400 -11581.2 107.583 188.124 107.583 -11898.6 -224.378 166.319 -226.643 -12821.5 GPRESSURE: 3565400 684.779 113.552 -86.8875 -16.4541 518.971 -208.28 31.6892 51.6056 -828.861 PRESSAVG: 3565400 588.525 -3.60741 199.643 -3.60741 368.965 -4.21152 187.428 -7.58672 -955.604 GPRESSAVG: 3565400 584.322 1.26378 204.246 -5.27742 366.971 0.958357 184.22 1.79101 -961.575 ENERGY: 3565400 6386.8768 12263.7122 5043.3289 244.5606 -113467.6951 1402.0035 1.4001 0.0000 35226.0321 -52899.7809 308.6286 -88125.8130 -52710.3921 309.6002 -12100.4325 124.9631 456137.1337 0.6285 -3.4273 SMD 3565500 -17.477 -9.94449 -30.4946 0 -0 15.118 PRESSURE: 3565500 -11496.2 96.7057 319.923 96.7057 -11169.1 112.925 284.236 105.673 -12958.3 GPRESSURE: 3565500 567.942 -7.34708 181.147 183.805 463.033 210.462 30.5842 44.4889 -973.849 PRESSAVG: 3565500 678.256 -34.7514 73.0993 -34.7514 419.401 53.6042 47.2517 49.334 -1079.1 GPRESSAVG: 3565500 680.237 -34.7858 61.408 -21.7613 414.817 38.2207 61.3592 48.8615 -1083.11 ENERGY: 3565500 6350.4318 12240.1237 4999.4437 239.8519 -113294.2115 1355.9921 2.3548 0.0000 35271.1698 -52834.8438 309.0241 -88106.0136 -52650.4759 309.9598 -11874.5566 19.0423 456396.2623 6.1873 3.9802 SMD 3565600 -16.7109 -9.77669 -30.3849 0 -0 7.42643 PRESSURE: 3565600 -11459.5 130.34 392.746 130.34 -11691.8 -28.9657 353.357 -47.8986 -13443.1 GPRESSURE: 3565600 708.307 56.6352 270.776 -4.60547 374.261 82.1772 161.094 100.972 -1078.75 PRESSAVG: 3565600 627.376 -89.9016 160.632 -89.9016 480.038 -68.6117 121.396 -80.0144 -1043.92 GPRESSAVG: 3565600 635.303 -80.941 168.359 -93.5522 477.925 -52.6509 115.071 -83.559 -1034.3 ENERGY: 3565600 6367.0567 12260.2638 5031.8357 245.3589 -113506.2075 1424.8599 2.9951 0.0000 35263.1386 -52910.6988 308.9537 -88173.8374 -52724.2102 309.9450 -12198.1543 1.2742 457593.2938 21.1660 26.3085 SMD 3565700 -16.5653 -9.63208 -30.2908 0 -0 0.819681 PRESSURE: 3565700 -11559.9 -118.701 186.825 -118.701 -11847.7 -271.144 152.059 -289.114 -13013.1 GPRESSURE: 3565700 556.344 -148.794 142.376 58.137 234.714 -155.776 138.575 -165.544 -906.808 PRESSAVG: 3565700 538.371 -103.594 205.116 -103.594 467.247 -171.612 166.963 -189.937 -1050.62 GPRESSAVG: 3565700 536.904 -103.329 211.915 -103.787 476.776 -178.625 172.986 -181.146 -1051.19 ENERGY: 3565700 6397.0676 12299.5956 4990.3625 250.4123 -113513.5753 1501.0884 2.8103 0.0000 35104.9944 -52967.2441 307.5681 -88072.2385 -52781.7926 309.1174 -12140.2534 -38.5833 457805.1110 -14.9993 -12.5046 SMD 3565800 -16.9441 -9.57062 -30.0788 0 0 -13.9816 PRESSURE: 3565800 -11435.2 -837.728 -251.208 -837.728 -11579.5 -549.201 -274.742 -566.662 -12630.3 GPRESSURE: 3565800 818.247 -421.9 -38.8915 -406.486 567.484 -207.934 -157.116 -207.992 -648.972 PRESSAVG: 3565800 709.645 -95.2952 46.4175 -95.2952 331.942 -85.8263 18.1879 -104.173 -1039.02 GPRESSAVG: 3565800 709.408 -104.833 41.2774 -80.6331 330.616 -78.5584 16.7168 -112.223 -1047.29 ENERGY: 3565800 6290.9138 12308.7128 5042.7978 238.3963 -113568.3563 1285.8706 1.9606 0.0000 35374.0118 -53025.6926 309.9251 -88399.7045 -52839.1106 309.7481 -11881.6560 245.5864 456452.2716 0.8573 -2.4233 SMD 3565900 -17.5557 -9.14508 -30.2274 0 0 -3.72451 PRESSURE: 3565900 -11847.6 -187.956 -245.498 -187.956 -11971.2 -78.4546 -264.229 -103.289 -13144.8 GPRESSURE: 3565900 723.714 72.6039 -134.783 -49.1296 380.948 243.022 -240.129 93.4701 -936.616 PRESSAVG: 3565900 592.357 -125.648 13.6763 -125.648 472.243 -21.0959 -4.31747 -41.2127 -968.477 GPRESSAVG: 3565900 591.762 -121.765 19.2129 -142.069 472.23 -28.5283 -6.08028 -39.1061 -962.84 ENERGY: 3565900 6431.1213 12160.6050 5013.2767 235.2355 -113448.1144 1339.0731 2.3665 0.0000 35265.5332 -53000.9032 308.9747 -88266.4364 -52809.3702 309.0258 -12321.2118 56.0152 456471.0991 32.0410 33.7172 SMD 3566000 -17.7333 -9.11352 -29.8941 0 0 -26.9502 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3566000 -11529.3 -420.165 344.654 -420.165 -12285.9 -509.493 339.425 -527.728 -13112.2 GPRESSURE: 3566000 671.672 -180.152 201.229 -268.789 144.71 -79.3352 75.3138 -180.447 -841.629 PRESSAVG: 3566000 575.047 -26.4191 63.6871 -26.4191 352.91 -97.8588 55.2913 -118.249 -1020.77 GPRESSAVG: 3566000 572.361 -33.8449 54.702 -20.3454 356.216 -89.0875 58.6083 -116.557 -1019.76 TIMING: 3566000 CPU: 82996.4, 0.0232423/step Wall: 82996.4, 0.0232423/step, 15.7144 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3566000 6418.3800 12248.6073 5012.3275 254.9328 -113786.3054 1501.2344 2.0813 0.0000 35336.7738 -53011.9682 309.5988 -88348.7421 -52831.8064 309.6878 -12309.1349 -8.4155 456606.9385 -30.9358 -30.3959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3566000 WRITING COORDINATES TO DCD FILE AT STEP 3566000 WRITING COORDINATES TO RESTART FILE AT STEP 3566000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3566000 FINISHED WRITING RESTART VELOCITIES SMD 3566100 -17.4641 -9.02684 -29.8794 0 0 -28.0393 PRESSURE: 3566100 -11162.3 -128.127 174.528 -128.127 -12078.6 -295.37 160.475 -317.332 -13164.5 GPRESSURE: 3566100 816.168 3.26223 171.136 181.571 322.059 -239.211 114.185 -219.217 -906.917 PRESSAVG: 3566100 748.092 -139.457 106.412 -139.457 283.142 -95.6807 92.7712 -113.454 -921.157 GPRESSAVG: 3566100 745.811 -129.799 108.782 -149.667 280.295 -103.288 90.6946 -105.426 -928.409 ENERGY: 3566100 6376.7925 12157.7697 5024.0387 265.6378 -113466.4606 1234.7696 2.3315 0.0000 35332.4803 -53072.6406 309.5612 -88405.1208 -52886.3844 309.5673 -12135.1460 77.1033 456745.5270 36.6923 32.5655 SMD 3566200 -17.4149 -9.59417 -29.9982 0 0 -19.8588 PRESSURE: 3566200 -11544.8 -162.67 67.8474 -162.67 -11855.9 30.5068 48.1648 15.6991 -13002.7 GPRESSURE: 3566200 573.964 -97.1548 44.2949 -13.1468 591.336 -86.2449 -81.9721 -53.3613 -1020.78 PRESSAVG: 3566200 655.724 -65.9371 56.2894 -65.9371 330.236 -163.054 37.5091 -180.924 -1017.59 GPRESSAVG: 3566200 658.657 -64.7493 56.9126 -61.1633 332.186 -165.941 34.989 -185.196 -1017.84 ENERGY: 3566200 6404.4450 12331.8628 5038.3033 248.4637 -113775.1040 1594.3695 1.7410 0.0000 35124.1426 -53031.7761 307.7359 -88155.9187 -52849.1973 308.6856 -12134.4770 48.1748 457464.3546 -10.5442 -8.9992 SMD 3566300 -18.1955 -9.15962 -30.0887 0 0 -13.6356 PRESSURE: 3566300 -11394.5 320.177 31.682 320.177 -11218.6 -62.2882 14.1189 -75.2147 -12373.6 GPRESSURE: 3566300 774.384 206.539 306.065 91.312 903.225 -80.3665 89.1558 -132.179 -487.557 PRESSAVG: 3566300 566.784 -24.2669 66.5986 -24.2669 411.134 17.976 52.0923 5.34971 -1015.51 GPRESSAVG: 3566300 572.109 -31.7643 71.7529 -28.0857 412.394 23.0391 54.7213 3.97471 -1009.14 ENERGY: 3566300 6390.8118 12218.3125 5035.1292 241.8494 -113682.6112 1636.6159 1.4337 0.0000 35179.3538 -52979.1049 308.2196 -88158.4587 -52796.1341 309.2244 -11662.2560 396.6840 456917.4322 -12.5307 -8.2132 SMD 3566400 -18.1551 -9.16327 -30.1249 0 0 -11.1905 PRESSURE: 3566400 -11996.6 -140.903 156.28 -140.903 -11881.4 103.739 142.705 91.8063 -13133.4 GPRESSURE: 3566400 567.096 71.9889 334.584 -32.8103 408.796 -60.5672 249.093 85.953 -854.82 PRESSAVG: 3566400 565.222 -72.9103 27.6628 -72.9103 471.078 -33.5847 16.328 -42.2705 -986.276 GPRESSAVG: 3566400 567.699 -70.2601 18.0998 -65.8756 469.543 -40.5274 21.4985 -43.5445 -992.065 ENERGY: 3566400 6355.8075 12234.3807 5039.1892 261.8848 -113878.6923 1539.8435 2.8704 0.0000 35477.9988 -52966.7174 310.8362 -88444.7163 -52785.3104 309.5420 -12337.1613 40.3573 457314.1227 16.6743 15.0593 SMD 3566500 -17.8164 -9.17992 -30.4553 0 -0 11.6947 PRESSURE: 3566500 -12352.8 -450.558 -213.552 -450.558 -12113.9 301.755 -234.308 294.387 -13787.4 GPRESSURE: 3566500 -13.6069 -201.105 -195.461 -274.43 171.405 124.054 -123.911 305.16 -1575.75 PRESSAVG: 3566500 538.214 -48.7407 82.5201 -48.7407 389.572 110.904 67.3325 100.31 -915.048 GPRESSAVG: 3566500 537.986 -40.0367 84.9766 -51.0974 385.905 115.013 62.153 93.5428 -911.975 ENERGY: 3566500 6360.2056 12294.0309 4997.3199 264.3002 -113348.1438 1129.6737 1.8522 0.0000 35281.3417 -53019.4196 309.1132 -88300.7613 -52836.9931 309.8142 -12751.3688 -472.6503 457771.5608 4.2462 3.9721 SMD 3566600 -18.1153 -9.34334 -30.2301 0 0 -4.02244 PRESSURE: 3566600 -11539.2 -464.582 -409.506 -464.582 -11787.2 -270.987 -438.392 -285.401 -12838 GPRESSURE: 3566600 534.378 -201.662 -61.411 -309.538 444.326 -270.309 -253.995 -165.315 -1111.84 PRESSAVG: 3566600 554.532 -93.5386 -38.1763 -93.5386 369.727 87.7504 -61.4742 73.5734 -909.071 GPRESSAVG: 3566600 547.96 -97.5861 -35.0811 -95.7947 372.277 79.5724 -53.4295 77.9892 -916.706 ENERGY: 3566600 6384.3788 12233.0849 5010.2191 239.0027 -113590.2443 1345.3243 2.0734 0.0000 35280.6715 -53095.4896 309.1073 -88376.1611 -52905.8004 308.9050 -12054.8075 -44.3791 456480.3072 5.0628 1.1771 SMD 3566700 -17.7887 -9.43252 -30.2453 0 0 -3.03334 PRESSURE: 3566700 -11191.4 -476.299 -214.699 -476.299 -11840.4 -401.771 -227.679 -412.907 -12532.6 GPRESSURE: 3566700 769.011 -155.109 98.4243 -170.177 486.346 -324.68 141.014 -266.32 -581.1 PRESSAVG: 3566700 575.613 -52.5103 58.0075 -52.5103 362.71 5.25224 40.5632 -3.90053 -922.094 GPRESSAVG: 3566700 562.726 -60.5182 57.8747 -45.7244 366.834 17.7971 32.5636 -6.69946 -920.512 ENERGY: 3566700 6229.9319 12277.5128 5035.1853 257.0430 -113332.2179 1313.6288 0.9369 0.0000 35120.3287 -53097.6505 307.7025 -88217.9792 -52905.6562 308.6505 -11854.7976 224.7523 457120.0335 5.4099 3.0156 SMD 3566800 -16.9107 -9.68751 -30.3456 0 -0 3.86339 PRESSURE: 3566800 -11178.7 72.5055 -62.8702 72.5055 -11846.9 148.831 -62.0043 120.067 -13118.8 GPRESSURE: 3566800 625.001 117.941 -77.5457 142.395 235.793 199.704 26.3506 341.15 -992.815 PRESSAVG: 3566800 503.618 -82.2344 35.5796 -82.2344 505.957 12.2039 32.0327 -8.69713 -1096.01 GPRESSAVG: 3566800 511.256 -71.8775 35.2594 -89.1227 505.969 10.0261 36.7319 -5.52056 -1089.8 ENERGY: 3566800 6337.8357 12159.9157 5020.4581 273.5726 -113533.8775 1337.9669 2.3835 0.0000 35296.4594 -53105.2857 309.2456 -88401.7451 -52914.9720 308.5073 -12048.1321 -44.0069 457367.0138 -28.8099 -24.1898 SMD 3566900 -17.2163 -10.1601 -30.867 0 -0 40.0223 PRESSURE: 3566900 -11309.1 -158.375 -41.9414 -158.375 -11434.4 -102.697 -49.8322 -129.327 -13622.9 GPRESSURE: 3566900 690.279 76.9601 136.09 42.0802 432.316 -81.4265 -11.7567 95.293 -1391.02 PRESSAVG: 3566900 710.677 -9.91412 151.363 -9.91412 396.157 14.6029 147.227 -14.7255 -1108.76 GPRESSAVG: 3566900 720.774 -28.7577 145.964 -4.56946 395.035 11.8459 142.789 -6.10353 -1106.28 ENERGY: 3566900 6302.3714 12279.4475 4990.2108 257.9648 -113661.5520 1392.3008 1.8024 0.0000 35305.9223 -53131.5320 309.3285 -88437.4543 -52946.2173 308.4275 -12122.1004 -89.4755 456902.0767 -0.6420 3.1751 SMD 3567000 -17.2787 -10.064 -31.1057 0 -0 56.5333 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3567000 -11895.7 74.8379 -176.718 74.8379 -11913.5 -81.5076 -183.279 -111.507 -13144.8 GPRESSURE: 3567000 599.781 50.7588 79.5673 -31.4992 350.878 -24.2525 -46.1616 -180.59 -954.197 PRESSAVG: 3567000 637.932 -24.54 90.8202 -24.54 416.097 -39.3788 83.7647 -70.1997 -1116.02 GPRESSAVG: 3567000 646.09 -16.084 90.6476 -30.3267 415.459 -44.7161 83.807 -67.5056 -1115.53 TIMING: 3567000 CPU: 83019.6, 0.0231982/step Wall: 83019.6, 0.0231982/step, 15.6781 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3567000 6317.4479 12287.1118 5043.7880 252.9671 -113360.8649 1212.8017 2.0446 0.0000 35098.5409 -53146.1629 307.5116 -88244.7038 -52956.1953 308.0303 -12318.0010 -1.1792 457354.6826 -20.6649 -17.9929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3567000 WRITING COORDINATES TO DCD FILE AT STEP 3567000 WRITING COORDINATES TO RESTART FILE AT STEP 3567000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3567000 FINISHED WRITING RESTART VELOCITIES SMD 3567100 -17.283 -9.74954 -30.7142 0 -0 29.2648 PRESSURE: 3567100 -12038.8 54.4779 140.549 54.4779 -11989.8 -207.428 120.916 -228.657 -12998.6 GPRESSURE: 3567100 583.297 15.4914 -60.2795 -193.863 204.731 70.5066 -110.012 -111.779 -986.156 PRESSAVG: 3567100 568.42 -10.5507 11.4919 -10.5507 424.936 -0.390072 -3.69946 -27.2297 -934.481 GPRESSAVG: 3567100 555.14 -9.32651 8.32184 -12.1546 427.691 7.94956 -7.60503 -33.8023 -931.305 ENERGY: 3567100 6351.8059 12242.9444 4975.8660 253.1771 -113518.2022 1268.0740 1.8642 0.0000 35339.5521 -53084.9184 309.6232 -88424.4705 -52898.6219 309.2245 -12342.3968 -66.0428 456746.1542 19.6253 17.1753 SMD 3567200 -17.4607 -9.19432 -30.1916 0 0 -7.11213 PRESSURE: 3567200 -11900.2 127.417 450.446 127.417 -12319.7 -447.043 433.613 -462.828 -13121.2 GPRESSURE: 3567200 579.922 -16.1087 281.482 -147.528 16.5782 -245.706 112.794 -260.475 -1018.49 PRESSAVG: 3567200 695.464 -17.6919 37.2735 -17.6919 366.667 -21.9103 20.358 -39.5241 -1162.8 GPRESSAVG: 3567200 697.153 -13.2976 31.2224 -26.0234 356.639 -26.9545 31.854 -42.0103 -1163.54 ENERGY: 3567200 6352.1179 12277.2880 5047.9678 257.6625 -113505.4550 1230.7799 1.8302 0.0000 35204.8538 -53132.9548 308.4430 -88337.8087 -52944.7319 309.1590 -12447.0546 -140.6638 457280.6752 -33.5566 -36.5830 SMD 3567300 -17.8514 -9.3475 -30.0321 0 0 -18.2674 PRESSURE: 3567300 -11745.4 -85.3813 48.7398 -85.3813 -12342.1 -205.997 34.1836 -232.589 -13373.7 GPRESSURE: 3567300 637.81 -144.276 -39.8679 -129.668 -15.0528 -273.278 -131.741 -43.9168 -1088.77 PRESSAVG: 3567300 710.45 25.7178 117.957 25.7178 306.943 -56.3157 99.4933 -77.4657 -1046.4 GPRESSAVG: 3567300 702.823 21.366 126.567 35.9678 314.273 -53.1119 94.2922 -78.6908 -1045.88 ENERGY: 3567300 6461.7020 12254.3589 4992.9580 239.1282 -113253.9117 1110.1682 2.9892 0.0000 35122.4539 -53070.1533 307.7211 -88192.6072 -52887.5749 308.7252 -12487.0659 -155.3388 457740.2946 -9.6705 -9.5942 SMD 3567400 -17.7092 -9.54768 -30.1556 0 0 -9.75342 PRESSURE: 3567400 -12073.7 2.14447 359.71 2.14447 -11886 -182.232 337.101 -203.36 -13307 GPRESSURE: 3567400 167.248 43.3577 145.479 -20.8744 377.267 -198.314 274.219 -304.08 -1463.59 PRESSAVG: 3567400 753.167 12.6596 36.8532 12.6596 260.048 -70.7672 12.9735 -93.7125 -1042.71 GPRESSAVG: 3567400 754.262 18.3701 40.0189 16.545 264.599 -75.9755 11.3106 -90.8799 -1046.37 ENERGY: 3567400 6367.2909 12181.1499 4994.8458 255.4877 -113309.4561 1254.2037 2.3712 0.0000 35216.8166 -53037.2904 308.5478 -88254.1070 -52852.1946 309.3377 -12422.2178 -306.3575 458004.8638 -9.8319 -9.1706 SMD 3567500 -17.2952 -9.42433 -30.0698 0 0 -15.7885 PRESSURE: 3567500 -11563.5 127.34 203.996 127.34 -11841.6 252.946 176.458 239.15 -13188.3 GPRESSURE: 3567500 437.181 -62.6122 164.144 -38.9718 -38.2221 -17.6793 88.7973 22.2017 -1080.64 PRESSAVG: 3567500 679.647 -13.0238 14.9799 -13.0238 341.639 2.08625 -11.0241 -16.8316 -1010.45 GPRESSAVG: 3567500 683.347 -19.6722 15.9402 -18.0168 330.996 1.22015 -4.48551 -15.9508 -1015.53 ENERGY: 3567500 6330.2141 12415.1471 5016.9409 242.6022 -113311.9883 1328.3226 1.7539 0.0000 35091.7988 -52885.2088 307.4525 -87977.0076 -52701.6594 309.3228 -12197.7950 -227.2261 457545.6730 3.6103 -0.3957 SMD 3567600 -17.231 -9.52814 -30.1588 0 0 -9.66866 PRESSURE: 3567600 -11715.1 129.393 207.173 129.393 -11709.9 90.9702 185.528 70.1089 -12967.8 GPRESSURE: 3567600 738.536 163.185 -39.5334 136.606 618.776 2.66578 -167.646 -23.0459 -791.839 PRESSAVG: 3567600 583.31 -35.4425 104.457 -35.4425 361.314 20.2323 83.0695 4.02697 -1031.79 GPRESSAVG: 3567600 588.547 -23.5981 92.173 -30.5359 367.69 23.524 86.9496 -1.23565 -1030.38 ENERGY: 3567600 6392.1031 12244.1424 5051.0348 253.3678 -113482.8255 1428.6288 1.8533 0.0000 35231.4072 -52880.2882 308.6757 -88111.6954 -52702.7664 309.3919 -12130.9272 188.4908 457142.5577 -29.0546 -24.7142 SMD 3567700 -17.5473 -9.51645 -30.1899 0 0 -7.57921 PRESSURE: 3567700 -11771 -16.8335 176.183 -16.8335 -11695.4 -117.558 162.772 -138.715 -12774.2 GPRESSURE: 3567700 724.804 114.693 -28.761 117.979 780.546 -16.9944 11.7323 -155.985 -536.422 PRESSAVG: 3567700 768.258 -29.5899 43.465 -29.5899 262.514 -144.398 22.4906 -163.502 -1044.37 GPRESSAVG: 3567700 767.773 -35.5163 42.3169 -28.5963 269.329 -135.185 22.9388 -175.291 -1041.18 ENERGY: 3567700 6383.7993 12188.7597 4993.9048 261.4073 -113606.5983 1414.7579 1.3112 0.0000 35422.5127 -52940.1453 310.3500 -88362.6580 -52756.7259 310.0162 -12080.1964 322.9759 456582.6530 -4.5334 -1.3582 SMD 3567800 -17.9181 -9.26144 -30.197 0 0 -7.15628 PRESSURE: 3567800 -11546.3 162.094 198.624 162.094 -12355.6 -193.797 182.105 -207.759 -14247 GPRESSURE: 3567800 489.138 180.934 -69.1285 193.689 130.226 -57.8071 38.0558 -222.574 -2168.59 PRESSAVG: 3567800 811.752 69.1651 24.9444 69.1651 409.202 -102.185 11.2403 -120.699 -1202.81 GPRESSAVG: 3567800 806.606 52.9439 35.0992 61.8338 399.152 -109.278 -0.537073 -102.17 -1211.42 ENERGY: 3567800 6449.5564 12371.4213 5069.2960 244.9727 -113310.6912 1038.8642 1.2104 0.0000 35223.1969 -52912.1732 308.6037 -88135.3701 -52724.5155 310.5285 -12716.2960 -516.4078 456859.4779 6.0473 -1.8885 SMD 3567900 -18.2811 -9.13581 -30.4213 0 -0 8.35949 PRESSURE: 3567900 -11613.8 -56.5292 -273.501 -56.5292 -12895 -117.933 -287.883 -128.916 -13699.3 GPRESSURE: 3567900 554.564 14.7674 -110.506 105.198 -241.35 -10.713 -266.886 107.152 -1380.55 PRESSAVG: 3567900 865.99 2.60277 60.858 2.60277 291.411 -157.583 45.647 -169.468 -1143.5 GPRESSAVG: 3567900 862.034 19.2465 64.141 0.857627 298.236 -158.48 47.2233 -167.033 -1140.92 ENERGY: 3567900 6416.5298 12277.0846 5009.4424 265.5614 -113186.7288 1121.4336 0.7290 0.0000 35246.9813 -52848.9666 308.8121 -88095.9480 -52663.7939 309.2418 -12736.0261 -355.7797 456594.2428 4.6349 6.4495 SMD 3568000 -18.0173 -9.43281 -29.8614 0 0 -30.6112 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3568000 -11070.8 -249.443 -124.933 -249.443 -11619.2 -3.55469 -128.381 -21.2579 -12944.4 GPRESSURE: 3568000 870.031 -50.2996 12.9874 9.81681 589.411 -1.14718 7.96861 82.4992 -953.409 PRESSAVG: 3568000 854.179 -23.5552 70.8429 -23.5552 355.18 -126.31 60.3649 -140.746 -1266.15 GPRESSAVG: 3568000 854.586 -38.7413 74.8518 -23.9046 346.874 -125.579 62.4424 -145.109 -1262.32 TIMING: 3568000 CPU: 83043, 0.0233566/step Wall: 83043, 0.0233566/step, 15.7787 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3568000 6346.9100 12334.4525 4971.3932 241.3832 -113160.9533 1131.2786 1.3658 0.0000 35330.1714 -52803.9986 309.5410 -88134.1700 -52615.2628 309.2891 -11878.1142 168.6779 455669.4398 -18.9317 -20.2866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3568000 WRITING COORDINATES TO DCD FILE AT STEP 3568000 WRITING COORDINATES TO RESTART FILE AT STEP 3568000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3568000 FINISHED WRITING RESTART VELOCITIES SMD 3568100 -17.7586 -9.20932 -29.906 0 0 -27.583 PRESSURE: 3568100 -11391.2 17.7134 -114.884 17.7134 -11969.7 22.916 -106.703 12.9825 -13255.1 GPRESSURE: 3568100 526.604 57.3163 172.192 -62.3284 253.913 26.5947 33.8556 -124.447 -1297.75 PRESSAVG: 3568100 739.241 -42.9187 57.0162 -42.9187 403.027 -99.4636 56.9539 -113.582 -1135.1 GPRESSAVG: 3568100 747.721 -33.5373 52.9171 -41.6678 399.394 -103.041 57.7068 -116.656 -1136.55 ENERGY: 3568100 6443.8566 12194.4092 5028.8950 241.0109 -113418.4669 1244.6095 1.4922 0.0000 35464.8958 -52799.2977 310.7214 -88264.1935 -52616.7368 310.2786 -12205.3420 -172.4102 456167.4012 2.3887 3.5207 SMD 3568200 -17.8143 -9.37566 -29.8848 0 0 -29.1284 PRESSURE: 3568200 -11426.1 277.513 -135.368 277.513 -11884 -241.629 -131.829 -244.705 -12964.6 GPRESSURE: 3568200 545.222 348.613 156.053 308.024 204.666 -44.9571 81.0528 -59.1569 -1188.04 PRESSAVG: 3568200 757.28 -35.1872 106.769 -35.1872 462.772 -83.2966 114.145 -90.2875 -1233.98 GPRESSAVG: 3568200 749.44 -44.9812 102.362 -29.7394 471.27 -73.7969 108.406 -90.3676 -1226.39 ENERGY: 3568200 6337.3100 12218.0944 5019.2955 253.7092 -112966.3220 991.5987 1.6898 0.0000 35205.9080 -52938.7166 308.4523 -88144.6246 -52746.7922 308.6498 -12091.5952 -146.0496 457368.6219 -4.6421 -1.8922 LDB: ============= START OF LOAD BALANCING ============== 83092.2 LDB: ============== END OF LOAD BALANCING =============== 83092.2 SMD 3568300 -17.9035 -9.45897 -30.1009 0 0 -14.1829 PRESSURE: 3568300 -11401.8 -137.077 223.298 -137.077 -11384.9 -214.584 221.569 -214.613 -13141 GPRESSURE: 3568300 597.885 -100.225 175.42 14.0752 629.703 -191.79 150.62 -169.462 -1252.85 PRESSAVG: 3568300 625.501 -128.174 39.2976 -128.174 491.519 -111.061 41.9471 -112.531 -1126.78 GPRESSAVG: 3568300 629.75 -119.382 42.3346 -127.828 492.125 -114.85 40.7579 -106.603 -1126.36 ENERGY: 3568300 6266.5513 12329.7121 5019.1220 246.7933 -113730.4336 1575.8132 1.7486 0.0000 35364.5019 -52926.1912 309.8418 -88290.6931 -52743.0246 308.3765 -11975.9094 -8.4192 456158.9773 -3.2548 -1.4948 LDB: ============= START OF LOAD BALANCING ============== 83094.5 LDB: TIME 83094.5 LOAD: AVG 1.53603 MAX 1.57731 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25422 LDB: TIME 83094.5 LOAD: AVG 1.53603 MAX 1.57731 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25422 LDB: ============== END OF LOAD BALANCING =============== 83094.5 SMD 3568400 -17.7148 -9.64864 -30.0928 0 0 -14.8119 PRESSURE: 3568400 -11517.4 -51.6454 -232.357 -51.6454 -11763.7 -201.034 -237.935 -205.315 -13667.2 GPRESSURE: 3568400 575.677 36.9493 -199.02 88.6473 379.758 -82.0583 -255.023 -181.1 -1526.35 PRESSAVG: 3568400 754.285 -95.834 38.473 -95.834 448.438 -53.1289 31.1463 -59.3405 -1230.27 GPRESSAVG: 3568400 757.95 -100.109 27.1193 -94.7477 445.788 -60.1213 36.5148 -51.871 -1232.96 ENERGY: 3568400 6332.6673 12245.0730 5066.4990 272.2423 -113176.3048 1114.0266 1.5587 0.0000 35273.5806 -52870.6574 309.0452 -88144.2380 -52685.5953 310.0789 -12316.0915 -190.3063 457515.7084 -9.1824 -9.7403 SMD 3568500 -17.832 -9.32676 -30.0542 0 0 -17.5646 PRESSURE: 3568500 -11616.7 242.9 -37.808 242.9 -12192.5 -145.171 -43.0758 -154.744 -13469.2 GPRESSURE: 3568500 994.488 -25.3913 -53.3882 176.407 309.82 35.8453 -89.7015 -35.9452 -1186.18 PRESSAVG: 3568500 690.977 53.2164 104.121 53.2164 423.323 -103.555 98.5074 -110.446 -1105.78 GPRESSAVG: 3568500 691.88 56.7851 112.98 47.8075 434.153 -99.4499 97.7382 -115.594 -1111.66 ENERGY: 3568500 6439.5971 12509.1767 4969.3803 243.5238 -113334.3089 1178.1653 1.2264 0.0000 35202.4807 -52790.7587 308.4222 -87993.2394 -52605.5565 309.8398 -12426.1291 39.3743 456946.2567 2.8414 4.7906 SMD 3568600 -17.8254 -9.35948 -30.436 0 -0 8.89258 PRESSURE: 3568600 -11509.7 247.742 273.175 247.742 -11988 -144.221 276.519 -158.763 -13172.1 GPRESSURE: 3568600 826.622 154.044 228.509 125.763 582.503 -165.209 284.595 -202.637 -755.014 PRESSAVG: 3568600 824.053 53.1345 19.0084 53.1345 433.474 -107.562 19.8964 -123.48 -1204.49 GPRESSAVG: 3568600 831.01 48.5477 28.2025 46.6401 421.725 -109.493 26.662 -132.795 -1204.91 ENERGY: 3568600 6417.3078 12391.3724 5022.5876 273.2995 -113653.0226 1369.2947 1.7959 0.0000 35325.5711 -52851.7937 309.5007 -88177.3647 -52668.8665 310.5745 -12223.2831 218.0369 455719.7898 17.6786 15.9422 SMD 3568700 -17.2376 -9.77639 -30.3492 0 -0 2.79113 PRESSURE: 3568700 -11445.7 -3.50958 8.45298 -3.50958 -12020.9 191.532 4.43992 179.791 -13602.5 GPRESSURE: 3568700 620.475 -96.328 -43.159 -50.1449 418.61 148.474 73.886 -44.6093 -1440.48 PRESSAVG: 3568700 691.794 99.7556 39.6967 99.7556 403.38 -69.6363 32.6575 -82.7784 -1079.78 GPRESSAVG: 3568700 678.205 97.6392 26.2704 100.482 396.838 -64.2686 36.3431 -85.0306 -1083.59 ENERGY: 3568700 6423.2856 12417.5080 5015.9974 241.1226 -113348.6366 1113.1123 1.5950 0.0000 35264.4257 -52871.5900 308.9650 -88136.0157 -52682.5981 310.0892 -12356.3819 -133.7990 457347.3925 5.1315 -2.8492 SMD 3568800 -16.9823 -9.63563 -30.2317 0 0 -5.44325 PRESSURE: 3568800 -11894.8 9.52373 101.912 9.52373 -11830.7 33.7463 94.3015 15.6603 -13351.5 GPRESSURE: 3568800 383.142 180.527 64.087 48.795 466.756 -31.5659 152.748 -277.562 -1260.65 PRESSAVG: 3568800 769.534 4.49988 12.5197 4.49988 434.348 19.1675 6.72727 1.17099 -1160.22 GPRESSAVG: 3568800 771.328 11.0066 21.2399 10.1847 441.443 17.482 -0.869767 -2.60564 -1154.14 ENERGY: 3568800 6489.6259 12389.1437 5002.6097 249.4568 -113383.8436 1154.4888 1.8134 0.0000 35153.9442 -52942.7610 307.9970 -88096.7052 -52757.7998 309.4966 -12359.0278 -136.9174 456115.9237 14.5546 19.5442 SMD 3568900 -16.9473 -9.61559 -30.6415 0 -0 22.9629 PRESSURE: 3568900 -11339.7 -121.895 208.582 -121.895 -11447.9 178.846 198.266 165.037 -13161 GPRESSURE: 3568900 785.182 -20.1719 -5.65921 22.3542 727.076 -17.7788 137.164 -54.4674 -1046.9 PRESSAVG: 3568900 751.645 61.3055 60.554 61.3055 491.164 -24.5906 52.3921 -40.2959 -1192.8 GPRESSAVG: 3568900 754.675 59.514 63.6109 60.4522 497.351 -32.709 42.2817 -35.9996 -1197.03 ENERGY: 3568900 6430.5873 12308.2650 5033.8380 244.3292 -113735.4955 1400.4512 1.1943 0.0000 35352.8318 -52963.9987 309.7395 -88316.8305 -52781.2253 309.4762 -11982.8693 155.1201 454861.7161 16.6686 18.3305 SMD 3569000 -17.4694 -9.98015 -30.583 0 -0 18.8299 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3569000 WRITING COORDINATES TO RESTART FILE AT STEP 3569000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3569000 -11664.7 218.634 -6.22598 218.634 -11568.4 336.996 -29.2923 323.826 -13419.8 GPRESSURE: 3569000 639.153 318.18 11.3673 201.191 492.583 201.754 -85.3021 104.178 -1193.19 PRESSAVG: 3569000 555.708 43.5013 -52.9263 43.5013 539.236 -12.2719 -65.9228 -24.8401 -1070.94 GPRESSAVG: 3569000 547.843 50.5047 -57.227 53.6946 539.869 -1.65408 -59.3343 -34.4654 -1068.39 TIMING: 3569000 CPU: 83066.5, 0.0235056/step Wall: 83066.5, 0.0235056/step, 15.8728 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3569000 6439.7971 12398.2979 5007.0662 264.2364 -113253.4383 1037.6200 1.3770 0.0000 35138.3306 -52966.7131 307.8602 -88105.0437 -52786.6375 309.8180 -12217.6554 -20.4837 455776.2695 8.0017 6.4422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3569000 WRITING VELOCITIES TO RESTART FILE AT STEP 3569000 FINISHED WRITING RESTART VELOCITIES SMD 3569100 -17.6857 -9.72983 -30.1971 0 0 -8.05555 PRESSURE: 3569100 -11806.9 114.361 -125.379 114.361 -11271.5 92.2768 -135.464 85.6656 -13123.1 GPRESSURE: 3569100 636.261 109.151 -152.156 69.7902 883.135 -20.2402 117.946 113.81 -864.656 PRESSAVG: 3569100 678.755 52.0629 84.4958 52.0629 516.954 40.3315 70.3591 28.9376 -1167.98 GPRESSAVG: 3569100 690.37 42.8394 78.2788 37.9727 512.944 38.6908 86.9763 41.6735 -1164.25 ENERGY: 3569100 6346.5573 12340.2853 5017.9592 251.5000 -113693.1530 1461.5116 1.1759 0.0000 35306.0176 -52968.1461 309.3294 -88274.1637 -52777.9198 310.0115 -12067.1563 218.2466 455968.6142 9.2438 13.0218 SMD 3569200 -17.4102 -9.61176 -29.8403 0 0 -32.9156 PRESSURE: 3569200 -10845.3 155.245 143.386 155.245 -11109.7 -83.0042 119.874 -87.5441 -12760.7 GPRESSURE: 3569200 1336.04 212.248 281.608 117.779 999.079 -83.8594 215.323 -105.18 -570.631 PRESSAVG: 3569200 703.002 57.3731 36.6353 57.3731 460.591 11.6811 18.5993 5.61277 -1121.97 GPRESSAVG: 3569200 699.749 64.3744 47.4429 59.0954 464.129 9.41752 3.83243 15.532 -1122.94 ENERGY: 3569200 6379.3439 12263.1232 4991.7769 255.7538 -113604.2370 1499.0742 1.9364 0.0000 35249.1798 -52964.0488 308.8314 -88213.2286 -52775.8617 309.8657 -11571.8961 588.1620 455617.0458 13.8731 13.6472 SMD 3569300 -17.0766 -10.0581 -29.9187 0 0 -27.5364 PRESSURE: 3569300 -11777.5 28.5003 251.716 28.5003 -11788.5 -148.532 225.275 -148.54 -13352.5 GPRESSURE: 3569300 637.132 -28.0024 140.705 -41.5837 565.96 -83.4749 228.739 -161.006 -1286.83 PRESSAVG: 3569300 608.77 -0.450937 140.369 -0.450937 497.36 -45.0323 115.244 -47.4105 -1094.21 GPRESSAVG: 3569300 604.614 0.412372 128.146 -11.0452 499.82 -51.8922 108.673 -55.7475 -1098.6 ENERGY: 3569300 6516.4187 12271.6537 5053.2642 257.9144 -113609.3978 1446.0280 2.2863 0.0000 35207.3643 -52854.4681 308.4650 -88061.8324 -52673.6383 309.7613 -12306.1433 -27.9119 455563.6767 3.9730 1.9460 SMD 3569400 -16.9132 -10.3644 -30.0389 0 0 -19.255 PRESSURE: 3569400 -11602.4 -55.3407 95.8418 -55.3407 -11765.9 -413.412 80.9581 -411.978 -13604.2 GPRESSURE: 3569400 611.46 -164.538 244.815 -123.897 259.848 -208.468 116.318 -284.33 -1646.92 PRESSAVG: 3569400 587.209 50.6544 44.5728 50.6544 582.554 -72.8 25.4407 -68.462 -1040.02 GPRESSAVG: 3569400 596.226 47.3491 40.2466 59.2983 580.68 -71.6485 35.9308 -70.466 -1045.33 ENERGY: 3569400 6433.3623 12221.1476 5061.1782 234.8276 -113465.2576 1165.6675 0.7151 0.0000 35365.5858 -52982.7736 309.8513 -88348.3593 -52796.0608 309.8451 -12324.1398 -258.5363 456630.0707 43.2471 43.8585 SMD 3569500 -17.1256 -10.1815 -29.9175 0 0 -27.758 PRESSURE: 3569500 -11843.1 234.614 102.176 234.614 -11907.1 55.207 81.7203 53.1261 -13193.1 GPRESSURE: 3569500 307.406 119.42 -199.555 4.51625 370.16 -81.694 -40.2486 -147.017 -1157.62 PRESSAVG: 3569500 606.924 91.1885 118.306 91.1885 482.319 -118.515 98.2662 -117.283 -1074.4 GPRESSAVG: 3569500 600.83 88.4131 112.195 87.5994 481.659 -109.99 98.3703 -115.385 -1068.75 ENERGY: 3569500 6334.4259 12329.8532 5040.2345 271.8627 -113742.7644 1380.3374 1.9434 0.0000 35302.6717 -53081.4357 309.3001 -88384.1074 -52891.6208 309.5172 -12314.4234 -160.0179 456103.5788 4.9489 4.5804 SMD 3569600 -17.5915 -9.82805 -29.773 0 0 -37.8627 PRESSURE: 3569600 -11587.9 375.377 229.645 375.377 -11358.3 -75.75 221.828 -92.5984 -12742.2 GPRESSURE: 3569600 741.945 144.178 35.5408 304.613 1125.6 -141.941 110.872 -16.4569 -758.045 PRESSAVG: 3569600 505.109 3.66438 148.527 3.66438 364.768 -148.513 136.254 -157.458 -1035.38 GPRESSAVG: 3569600 516.53 9.32302 167.397 5.3132 367.763 -151.065 125.383 -152.873 -1030.44 ENERGY: 3569600 6323.9860 12373.3537 5018.0215 245.9229 -113614.0544 1458.6343 2.4074 0.0000 35132.2747 -53059.4540 307.8071 -88191.7286 -52873.5595 309.0541 -11896.1099 369.8342 456609.7590 -55.1679 -48.7153 SMD 3569700 -17.674 -9.83737 -29.5712 0 0 -51.9547 PRESSURE: 3569700 -11838.2 323.775 422.238 323.775 -12348.1 -36.8335 415.207 -54.5361 -13242.7 GPRESSURE: 3569700 781.746 77.6433 197.301 102.549 41.4524 20.8405 199.493 -35.6685 -1219.06 PRESSAVG: 3569700 651.414 -16.2623 130.773 -16.2623 471.665 -67.7491 124.501 -86.9766 -1084.19 GPRESSAVG: 3569700 648.466 -16.3583 116.525 -14.6776 470.793 -75.2154 133.415 -87.1151 -1089.25 ENERGY: 3569700 6394.1906 12274.6553 5017.8898 248.9049 -113337.1868 1074.7517 1.2569 0.0000 35188.5597 -53136.9780 308.3003 -88325.5377 -52957.0859 308.8310 -12476.3236 -131.9535 457320.3242 12.9621 10.0024 SMD 3569800 -17.5527 -10.0991 -29.7616 0 0 -38.7984 PRESSURE: 3569800 -12266.1 154.19 86.6258 154.19 -12055 -264.925 59.3884 -271.017 -13610.9 GPRESSURE: 3569800 505.981 80.2794 30.9369 37.1357 83.8329 -141.709 -10.241 -212.658 -1302.9 PRESSAVG: 3569800 558.082 36.6661 156.68 36.6661 515.048 -26.4497 138.617 -37.6049 -1130.23 GPRESSAVG: 3569800 546.686 32.7315 166.483 36.7343 509.628 -11.7198 138.562 -45.5886 -1124.74 ENERGY: 3569800 6389.2393 12245.7323 5012.6388 242.0047 -113319.4345 1140.4201 1.7314 0.0000 35146.9886 -53140.6792 307.9361 -88287.6678 -52958.9876 308.8684 -12644.0042 -237.6960 457547.3461 -19.0346 -22.8096 SMD 3569900 -17.6518 -10.3778 -29.9451 0 0 -26.1151 PRESSURE: 3569900 -11546.7 -8.05883 -116.331 -8.05883 -11332.1 -443.669 -140.942 -451.894 -13122.4 GPRESSURE: 3569900 856.593 140.748 114.904 53.3 896.024 -391.593 -32.1399 -480.015 -959.7 PRESSAVG: 3569900 583.828 68.1772 70.2475 68.1772 507.534 -8.15055 44.2456 -12.5418 -1061.77 GPRESSAVG: 3569900 578.922 83.2291 71.4869 70.4273 506.14 -12.6441 43.2997 -17.4039 -1062.82 ENERGY: 3569900 6466.6608 12269.6826 4984.6041 235.1012 -113485.1175 1480.9867 3.2742 0.0000 34981.5624 -53063.2454 306.4867 -88044.8078 -52885.2577 308.0182 -12000.3945 264.3060 457254.7043 9.8652 7.4146 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3570000 -17.8651 -10.2866 -30.1331 0 0 -13.1252 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3570000 -12035.3 156.589 -128.518 156.589 -11496.6 -48.8575 -143.188 -55.9687 -13146.1 GPRESSURE: 3570000 443.389 372.476 85.8739 46.8727 638.508 31.6732 -85.1461 -94.5031 -993.49 PRESSAVG: 3570000 572.764 85.494 101.408 85.494 512.39 -66.1227 86.1186 -71.4978 -1063.77 GPRESSAVG: 3570000 572.981 65.5977 100.149 89.896 508.535 -77.687 82.9639 -72.335 -1059.67 TIMING: 3570000 CPU: 83089.8, 0.0233457/step Wall: 83089.8, 0.0233457/step, 15.7584 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570000 6357.2951 12094.6394 5024.0425 257.7440 -113764.5354 1510.9175 4.4294 0.0000 35448.1381 -53067.3294 310.5745 -88515.4675 -52872.5651 308.1761 -12226.0058 29.4691 456724.5850 7.1287 7.2826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3570000 WRITING COORDINATES TO DCD FILE AT STEP 3570000 WRITING COORDINATES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART VELOCITIES SMD 3570100 -17.4622 -10.1254 -29.9671 0 0 -24.7251 PRESSURE: 3570100 -11396.3 203.947 41.2151 203.947 -11504.5 -3.75169 23.0121 -14.2309 -13107.5 GPRESSURE: 3570100 647.721 159.825 2.86115 130.673 498.44 -54.3091 98.3653 -126.275 -788.625 PRESSAVG: 3570100 601.935 47.9399 74.3856 47.9399 482.259 -48.326 61.6902 -57.6055 -1068.07 GPRESSAVG: 3570100 600.864 56.3678 77.1301 37.4456 487.117 -50.0666 63.5055 -47.3145 -1073.11 ENERGY: 3570100 6447.3748 12370.8197 5034.4263 248.8137 -113777.9740 1335.8904 4.4773 0.0000 35222.1575 -53114.0144 308.5946 -88336.1719 -52928.8731 309.3700 -12002.7634 119.1788 456950.3034 5.3739 4.9561 SMD 3570200 -17.6574 -9.61872 -30.0019 0 0 -22.3826 PRESSURE: 3570200 -11911.4 158.909 203.463 158.909 -11770.7 -3.54564 180.14 -13.1932 -13678.5 GPRESSURE: 3570200 -79.4533 -226.073 158.413 -64.9304 527.871 100.954 174.564 -30.0329 -1622.6 PRESSAVG: 3570200 678.507 64.3288 31.5306 64.3288 439.245 -89.0044 9.03755 -101.35 -1087.99 GPRESSAVG: 3570200 675.219 53.6534 33.3835 68.3632 446.893 -78.5544 -0.144236 -96.3825 -1084.6 ENERGY: 3570200 6492.5015 12181.2508 5012.3896 238.2973 -113473.9277 1216.5556 3.6284 0.0000 35218.0592 -53111.2454 308.5587 -88329.3046 -52924.3477 309.8589 -12453.5043 -391.3932 457308.4245 9.9201 12.5042 SMD 3570300 -17.3193 -9.44614 -29.7003 0 0 -43.4009 PRESSURE: 3570300 -10725.4 110.184 -58.7848 110.184 -11057.2 -338.846 -84.1184 -346.631 -12693.7 GPRESSURE: 3570300 1115.25 51.6444 -29.4708 56.796 1144.4 -291.452 -120.935 -160.859 -605.213 PRESSAVG: 3570300 650.195 87.4392 57.3839 87.4392 485.522 -117.322 34.6264 -127.202 -1220.29 GPRESSAVG: 3570300 656.888 96.7759 46.3774 88.1285 485.823 -120.663 32.8354 -127.135 -1218.55 ENERGY: 3570300 6350.9701 12198.8140 5026.6332 235.4087 -113480.7629 1416.2512 3.9859 0.0000 35117.6040 -53131.0959 307.6786 -88248.6999 -52939.7793 308.7045 -11492.0967 551.4789 457643.1570 -28.1899 -25.2791 SMD 3570400 -17.3667 -9.62644 -29.5342 0 0 -55.014 PRESSURE: 3570400 -11296.4 304.884 227.891 304.884 -11470 -241.644 211.37 -249.479 -13631.7 GPRESSURE: 3570400 521.472 86.9048 225.861 156.635 627.751 -274.181 326.519 -64.4332 -1220.14 PRESSAVG: 3570400 600.082 107.758 190.413 107.758 497.565 -66.7199 173.137 -73.6393 -1159.05 GPRESSAVG: 3570400 601.388 103.896 197.188 105.893 492.589 -73.317 185.659 -74.3218 -1163.11 ENERGY: 3570400 6374.9860 12170.7603 5010.5869 245.1021 -113576.7369 1415.8827 3.7142 0.0000 35264.5288 -53091.1758 308.9659 -88355.7046 -52902.1133 308.7011 -12132.6871 -23.6375 458582.6981 -20.4692 -23.0459 SMD 3570500 -17.6015 -9.77597 -29.7026 0 0 -43.3804 PRESSURE: 3570500 -11317.8 205.208 717.402 205.208 -12033.5 176.028 707.442 170.987 -13265.1 GPRESSURE: 3570500 630.695 5.53856 215.735 101.614 205.658 9.24515 267.2 50.7015 -1092.85 PRESSAVG: 3570500 704.713 -4.19805 204 -4.19805 421.506 -94.2577 191.227 -101.172 -1063.56 GPRESSAVG: 3570500 698.393 -5.12088 197.976 -4.05482 424.766 -84.8002 185.133 -112.178 -1059.13 ENERGY: 3570500 6455.7496 12225.0435 5034.6641 246.9554 -113599.7148 1364.8547 2.5542 0.0000 35194.8397 -53075.0536 308.3553 -88269.8933 -52891.0944 308.2883 -12205.4690 -85.4974 457625.1213 20.8850 21.3418 SMD 3570600 -17.8749 -9.48152 -29.3233 0 0 -69.8067 PRESSURE: 3570600 -11138.4 -170.419 425.608 -170.419 -11555.3 -154.77 414.44 -162.502 -12784.9 GPRESSURE: 3570600 1000.3 90.778 382.579 -137.139 763.479 19.5932 233.817 -20.7636 -465.792 PRESSAVG: 3570600 691.917 47.2526 200.494 47.2526 446.07 -66.8674 187.446 -74.8255 -1075.17 GPRESSAVG: 3570600 700.583 46.7382 200.321 52.858 447.252 -64.0828 188.56 -58.5882 -1084.46 ENERGY: 3570600 6418.2570 12280.3382 5070.1023 242.8468 -113581.3007 1445.1826 4.3182 0.0000 35091.2296 -53029.0261 307.4475 -88120.2557 -52845.0088 309.3508 -11826.2334 432.6632 456170.7127 20.9399 21.1233 SMD 3570700 -17.9598 -9.14796 -29.1104 0 0 -84.6678 PRESSURE: 3570700 -11688.2 -110.06 257.697 -110.06 -12372.9 -138.626 233.489 -150.018 -13754.8 GPRESSURE: 3570700 378.342 110.952 243.842 -20.7407 -19.9862 2.20323 336.132 -69.4346 -1668.54 PRESSAVG: 3570700 752.764 -72.8614 183.196 -72.8614 458.62 77.2187 164.541 67.8149 -1234.43 GPRESSAVG: 3570700 756.477 -70.0872 202.709 -73.6945 447.27 77.8504 158.101 57.2324 -1230.77 ENERGY: 3570700 6499.5663 12275.8936 5021.7188 259.0062 -113618.5789 1264.4605 4.5807 0.0000 35223.9820 -53069.3709 308.6106 -88293.3529 -52888.2397 309.6791 -12605.3108 -436.7292 456447.6372 -7.6801 -9.0074 SMD 3570800 -17.8196 -9.12284 -29.0153 0 0 -91.3443 PRESSURE: 3570800 -11778.6 -157.64 148.055 -157.64 -11964.1 37.2966 120.694 26.0322 -13217.2 GPRESSURE: 3570800 343.36 3.7712 71.98 234.291 314.014 -94.0113 120.905 -56.8733 -1092.4 PRESSAVG: 3570800 778.011 -41.6226 104.169 -41.6226 534.201 40.1289 76.6381 28.2793 -1198.64 GPRESSAVG: 3570800 774.526 -31.6388 101.266 -39.6172 534.603 37.9068 87.9647 33.0629 -1200.4 ENERGY: 3570800 6462.4086 12213.6304 5028.6648 235.4191 -113639.3117 1422.1411 3.7134 0.0000 35232.6425 -53040.6918 308.6865 -88273.3343 -52855.2385 309.6570 -12319.9527 -145.0101 456416.3852 37.8559 36.2440 SMD 3570900 -17.7508 -9.53242 -28.7985 0 0 -106.476 PRESSURE: 3570900 -11348.6 -318.678 -223.738 -318.678 -11656.9 44.3869 -250.941 36.7077 -13107.2 GPRESSURE: 3570900 931.135 -161.208 -60.329 -250.229 714.767 201.108 -4.49723 -9.87653 -641.854 PRESSAVG: 3570900 676.751 48.6822 185.867 48.6822 393.587 79.9882 153.011 71.5221 -1131.75 GPRESSAVG: 3570900 679.22 34.1785 170.556 49.6632 395.017 68.6073 157.452 65.2175 -1126.58 ENERGY: 3570900 6461.9418 12246.6506 4998.8302 264.9746 -113661.4517 1369.6758 3.2645 0.0000 35304.4012 -53011.7130 309.3152 -88316.1142 -52829.2094 309.8923 -12037.5545 334.6825 456562.1319 -20.4703 -17.4494 SMD 3571000 -17.4809 -9.48278 -29.1525 0 0 -81.9524 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3571000 -11340 13.9441 229.034 13.9441 -11884.9 54.3891 203.444 47.6276 -13718 GPRESSURE: 3571000 707.577 -175.316 158.793 -40.6571 63.3342 199.397 362.969 196.66 -1565.1 PRESSAVG: 3571000 720.211 -57.7769 119.585 -57.7769 425.881 71.2256 89.0711 62.1763 -1185.99 GPRESSAVG: 3571000 719.658 -52.8232 123.252 -59.9439 427.617 83.4726 83.6667 58.4919 -1192.59 TIMING: 3571000 CPU: 83113, 0.0231819/step Wall: 83113, 0.0231819/step, 15.6414 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3571000 6439.1008 12155.4516 5033.4584 251.0344 -113182.0384 1133.6848 2.9800 0.0000 35111.9031 -53054.4254 307.6287 -88166.3285 -52868.8958 309.1074 -12314.3042 -264.7300 457257.8293 -13.2990 -15.1037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3571000 WRITING COORDINATES TO DCD FILE AT STEP 3571000 WRITING COORDINATES TO RESTART FILE AT STEP 3571000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3571000 FINISHED WRITING RESTART VELOCITIES SMD 3571100 -17.1526 -10.0009 -29.2591 0 0 -74.6129 PRESSURE: 3571100 -11025.1 362.944 163.416 362.944 -10897.4 103.981 145.042 89.9627 -12886.5 GPRESSURE: 3571100 912.155 137.108 73.277 444.665 819.951 66.2183 111.883 -11.2757 -883.915 PRESSAVG: 3571100 705.414 16.3117 98.4953 16.3117 450.457 41.7864 80.3209 32.6562 -1094.57 GPRESSAVG: 3571100 703.025 21.4706 95.2693 6.79982 443.209 42.1939 86.8383 30.5522 -1091.64 ENERGY: 3571100 6362.5496 12289.4805 5052.3033 258.3652 -113373.5769 1222.6479 1.9812 0.0000 35131.9396 -53054.3096 307.8042 -88186.2492 -52871.0104 308.2330 -11603.0004 282.7301 456835.4689 20.4328 18.1970 SMD 3571200 -16.8767 -10.0062 -29.2359 0 0 -76.2983 PRESSURE: 3571200 -11548.3 -258.922 42.5432 -258.922 -11416.7 577.885 34.8724 573.916 -12722.6 GPRESSURE: 3571200 781.018 -3.42951 77.9246 -84.1818 95.838 393.652 193.648 289.517 -753.203 PRESSAVG: 3571200 670.738 46.3925 187.258 46.3925 444.888 61.792 175.128 52.8998 -1154.31 GPRESSAVG: 3571200 671.565 42.6038 199.54 68.2611 446.122 53.2879 172.742 53.1855 -1153.71 ENERGY: 3571200 6340.2644 12245.7795 5046.8979 245.3026 -113493.6014 1274.2036 1.7690 0.0000 35374.3504 -52965.0339 309.9281 -88339.3843 -52767.9482 309.7293 -11895.8492 41.2179 458138.5351 -12.8948 -12.0087 SMD 3571300 -17.0368 -10.0826 -29.3759 0 0 -66.6379 PRESSURE: 3571300 -11745.7 -240.152 -187.8 -240.152 -11181.9 -206.977 -193.549 -210.593 -12855.5 GPRESSURE: 3571300 760.435 -217.65 -66.1401 -307.668 797.615 -158.987 -27.8578 -212.21 -873.718 PRESSAVG: 3571300 594.442 -13.0662 129.359 -13.0662 422.644 -23.2018 123.27 -26.6822 -1081.53 GPRESSAVG: 3571300 598.822 -4.75974 121.148 -35.6584 441.439 -16.7719 117.114 -20.3055 -1084.56 ENERGY: 3571300 6414.2088 12307.9856 5015.3783 245.8251 -113514.2421 1256.0905 1.2081 0.0000 35330.9385 -52942.6072 309.5477 -88273.5457 -52757.2726 309.4791 -11927.7321 228.1107 457570.0693 -21.4817 -14.7676 SMD 3571400 -17.043 -9.94585 -28.953 0 0 -96.089 PRESSURE: 3571400 -11946 -257.925 206.515 -257.925 -11754.4 15.7917 205.731 22.4681 -13716.9 GPRESSURE: 3571400 355.18 -300.958 174.379 -136.469 194.072 -95.6436 378.512 -102.701 -1708.83 PRESSAVG: 3571400 633.801 -22.898 110.68 -22.898 570.136 16.7569 108.828 16.5996 -1151.53 GPRESSAVG: 3571400 637.564 -32.6352 121.909 -18.9827 560.61 5.06319 113.092 13.319 -1152.06 ENERGY: 3571400 6364.4421 12318.0523 5023.2089 245.6349 -113336.2653 1247.3262 1.4678 0.0000 35193.9116 -52942.2215 308.3472 -88136.1330 -52752.6811 308.5097 -12472.4478 -386.5276 459064.9126 17.4697 15.3719 SMD 3571500 -17.3646 -9.7285 -29.1124 0 0 -85.0829 PRESSURE: 3571500 -11193.7 177.965 86.5662 177.965 -11824.9 -209.084 81.4504 -210.198 -13048.8 GPRESSURE: 3571500 1032.52 -6.95172 38.5135 122.702 850.501 -10.5201 -51.6491 -279.204 -849.893 PRESSAVG: 3571500 597.237 -24.2016 80.6573 -24.2016 475.265 45.6359 78.1189 46.2406 -1100.78 GPRESSAVG: 3571500 592.354 -21.511 80.7505 -31.2623 481.247 55.6487 69.509 47.8514 -1098.23 ENERGY: 3571500 6327.5874 12283.7183 4981.9452 243.2919 -113423.3518 1288.1382 2.1989 0.0000 35388.8858 -52907.5861 310.0554 -88296.4719 -52721.6171 308.8958 -12022.4656 344.3745 458325.3748 -9.4273 -8.2098 SMD 3571600 -17.5604 -9.98443 -29.4716 0 0 -60.1987 PRESSURE: 3571600 -12227.5 -209.57 -286.258 -209.57 -12573.8 -9.3995 -291.224 -5.24179 -13657.1 GPRESSURE: 3571600 448.803 -261.27 -36.6537 83.1179 -68.8618 56.6663 -224.963 -0.790169 -1417.43 PRESSAVG: 3571600 585.308 -69.548 91.3651 -69.548 488.092 -45.7785 87.2154 -44.8497 -1006.25 GPRESSAVG: 3571600 586.111 -61.1722 96.4074 -66.7693 485.227 -50.4917 96.0339 -56.768 -1013.61 ENERGY: 3571600 6453.7347 12207.3405 4970.4761 239.9505 -113322.7044 1167.0267 2.2628 0.0000 35416.4536 -52865.4595 310.2969 -88281.9131 -52674.5360 310.1977 -12819.4715 -345.8301 458231.8947 22.3838 19.2441 SMD 3571700 -17.7511 -9.98203 -29.5212 0 0 -56.8211 PRESSURE: 3571700 -12072.3 109.922 185.639 109.922 -11876.7 -646.181 193.951 -651.056 -12776.3 GPRESSURE: 3571700 711.102 -76.1957 -8.21944 -52.0419 454.853 -517.288 187.591 -385.619 -719.913 PRESSAVG: 3571700 595.007 59.7881 58.9418 59.7881 487.668 -140.14 57.0874 -139.76 -1057.05 GPRESSAVG: 3571700 599.08 64.1308 46.1306 73.4781 473.929 -141.631 54.5293 -118.611 -1059.8 ENERGY: 3571700 6377.5443 12329.2981 4941.1076 250.6178 -113419.3625 1340.6223 2.3035 0.0000 35202.1202 -52975.7487 308.4191 -88177.8689 -52789.9806 309.2564 -12241.7450 148.6805 458389.9741 8.5415 4.4031 SMD 3571800 -17.9519 -9.84011 -29.3419 0 0 -69.3479 PRESSURE: 3571800 -12298.1 35.5038 17.8024 35.5038 -12168.8 258.554 12.9737 246.548 -13818.5 GPRESSURE: 3571800 249.426 27.7737 -8.9204 -73.8781 1.13969 260.795 -66.4065 30.0172 -1569.2 PRESSAVG: 3571800 562.172 56.5406 57.3071 56.5406 487.714 -97.1529 59.2502 -109.102 -1068.81 GPRESSAVG: 3571800 553.022 37.1624 60.1406 48.6271 492.074 -97.9209 61.4179 -110.701 -1065.11 ENERGY: 3571800 6415.7731 12227.5273 5002.0261 245.4795 -113290.1318 1235.5599 3.8773 0.0000 35151.7185 -53008.1700 307.9775 -88159.8886 -52814.6716 308.7041 -12761.8031 -439.5446 459572.7940 -6.3076 -6.6701 SMD 3571900 -17.9655 -9.60639 -29.2517 0 0 -75.6828 PRESSURE: 3571900 -11906.3 -288.376 8.42175 -288.376 -11469.6 -54.4372 4.27041 -67.0866 -12962 GPRESSURE: 3571900 339.562 -23.6997 -127.06 -48.6666 353.161 -23.2447 102.569 -76.8215 -1321.63 PRESSAVG: 3571900 578.407 -59.6423 69.7609 -59.6423 391.73 -112.547 60.787 -125.051 -1024.98 GPRESSAVG: 3571900 580.552 -47.8912 56.2639 -57.2591 396.354 -103.751 59.7203 -133.462 -1028.3 ENERGY: 3571900 6422.5398 12287.0159 4993.3321 226.6394 -113053.0854 1007.3142 4.6596 0.0000 35149.6196 -52961.9649 307.9591 -88111.5844 -52780.1689 308.3488 -12112.6232 -209.6368 458832.0344 -18.2809 -17.1322 SMD 3572000 -17.9176 -9.3463 -29.1599 0 0 -82.13 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3572000 -11509.7 -273.452 445.405 -273.452 -11691.7 -401.753 435.32 -409.078 -12542.8 GPRESSURE: 3572000 742.497 -41.605 324.28 -96.8351 555.812 -306.894 175.345 -357.619 -889.083 PRESSAVG: 3572000 591.389 -119.371 136.595 -119.371 429.757 -69.9271 131.911 -81.749 -1010.79 GPRESSAVG: 3572000 588.642 -112.379 149.304 -117.084 430.251 -76.6702 124.481 -82.4145 -1013.71 TIMING: 3572000 CPU: 83136.3, 0.0232803/step Wall: 83136.3, 0.0232803/step, 15.7013 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3572000 6411.1732 12178.4879 4997.2702 249.7273 -113473.3932 1364.0761 3.4201 0.0000 35387.8934 -52881.3450 310.0467 -88269.2384 -52695.0778 309.6171 -11914.7182 136.4084 456750.1714 3.4534 1.7294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3572000 WRITING COORDINATES TO DCD FILE AT STEP 3572000 WRITING COORDINATES TO RESTART FILE AT STEP 3572000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3572000 FINISHED WRITING RESTART VELOCITIES SMD 3572100 -17.8135 -9.0111 -29.6115 0 0 -50.8238 PRESSURE: 3572100 -11130.5 -205.31 102.21 -205.31 -11884.8 -169.104 91.2971 -182.34 -12731.6 GPRESSURE: 3572100 979.137 75.1261 161.727 -111.813 649.583 -121.332 320.37 -263.267 -545.553 PRESSAVG: 3572100 648.749 -27.3966 88.8633 -27.3966 343.265 -68.4936 77.4071 -76.015 -1018.43 GPRESSAVG: 3572100 650.217 -33.5509 89.324 -35.2359 348.519 -64.3119 77.8007 -68.6919 -1011.69 ENERGY: 3572100 6453.7568 12164.8221 4983.2993 266.7031 -113496.8208 1420.0734 3.7948 0.0000 35257.7177 -52946.6537 308.9062 -88204.3713 -52756.3560 309.2758 -11915.6351 361.0556 456994.9762 -8.8048 -4.3174 SMD 3572200 -17.414 -9.33998 -29.7856 0 0 -38.7971 PRESSURE: 3572200 -11881.3 -363.347 -8.26235 -363.347 -11929.1 -76.1118 -23.5307 -87.3391 -12970.2 GPRESSURE: 3572200 364.868 -47.4651 176.236 -124.22 542.155 103.359 166.843 -140.822 -1039.18 PRESSAVG: 3572200 636.075 36.5778 25.1864 36.5778 419.877 14.9863 12.9979 4.07322 -1099.12 GPRESSAVG: 3572200 636.872 28.8483 20.1444 32.9224 417.443 17.4968 23.4969 6.66005 -1098.61 ENERGY: 3572200 6513.4994 12324.2096 5024.3950 261.0174 -113663.4869 1364.0793 3.1292 0.0000 35343.1527 -52830.0043 309.6547 -88173.1570 -52652.6418 309.9018 -12260.2249 -44.0515 456673.1495 -14.3884 -14.7637 LDB: ============= START OF LOAD BALANCING ============== 83185.4 LDB: ============== END OF LOAD BALANCING =============== 83185.4 SMD 3572300 -17.0678 -9.19366 -29.473 0 0 -60.5863 PRESSURE: 3572300 -11649.5 93.5347 -70.6958 93.5347 -11893.3 -381.555 -90.6681 -389.114 -13361.8 GPRESSURE: 3572300 733.501 196.456 -66.8118 214.919 355.905 -140.585 -138.115 -222.433 -1248.99 PRESSAVG: 3572300 712.767 -116.207 18.2301 -116.207 405.517 -23.7666 0.950031 -33.7053 -1061.13 GPRESSAVG: 3572300 714.244 -114.456 18.6662 -109.143 400.125 -23.342 -7.80768 -45.5631 -1059.5 ENERGY: 3572300 6439.4200 12039.1567 5050.2193 237.5675 -113115.7204 1036.4129 2.4288 0.0000 35425.0513 -52885.4638 310.3723 -88310.5151 -52695.6139 309.8173 -12301.5703 -53.1962 457902.4307 19.0512 18.2883 LDB: ============= START OF LOAD BALANCING ============== 83187.7 LDB: TIME 83187.7 LOAD: AVG 1.54198 MAX 1.60306 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25866 LDB: TIME 83187.7 LOAD: AVG 1.54198 MAX 1.60306 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25866 LDB: ============== END OF LOAD BALANCING =============== 83187.7 SMD 3572400 -17.2354 -9.11396 -29.4391 0 0 -63.0128 PRESSURE: 3572400 -12101.8 -93.4145 136.309 -93.4145 -12376.4 -302.578 120.04 -308.444 -13156.2 GPRESSURE: 3572400 376.063 -136.979 214.545 141.045 39.2077 -105.673 34.6711 -248.712 -1090.74 PRESSAVG: 3572400 532.922 -29.0535 172.646 -29.0535 452.516 -67.3841 158.344 -69.2171 -1011.55 GPRESSAVG: 3572400 533.295 -31.731 174.79 -27.1177 463.02 -78.3163 159.479 -56.0905 -1012.73 ENERGY: 3572400 6396.9275 12251.1531 5011.3900 246.9543 -113296.5927 1168.0435 1.5980 0.0000 35332.4905 -52888.0358 309.5613 -88220.5263 -52703.9332 309.4625 -12544.7790 -225.1570 458179.5583 -8.7023 -5.4712 SMD 3572500 -17.0743 -8.85859 -29.4154 0 0 -64.7262 PRESSURE: 3572500 -11417.5 119.862 71.5962 119.862 -11514.7 -53.1795 61.3856 -52.1345 -12257.5 GPRESSURE: 3572500 1034.79 21.4576 -9.72808 180.582 787.524 63.5859 154.606 70.7356 -275.984 PRESSAVG: 3572500 553.163 -95.9673 76.6771 -95.9673 442.186 -6.66477 62.5121 -8.38114 -1040.36 GPRESSAVG: 3572500 559.201 -90.7778 71.0031 -97.1845 437.394 -2.63145 61.2338 -23.1918 -1046.16 ENERGY: 3572500 6399.1675 12156.2337 4985.3542 273.2851 -113362.0377 1355.9015 1.4840 0.0000 35230.8211 -52959.7907 308.6705 -88190.6118 -52778.1565 309.9482 -11729.8998 515.4424 456579.9034 -15.0021 -16.5217 SMD 3572600 -16.9267 -9.07522 -29.3058 0 0 -72.4089 PRESSURE: 3572600 -12132.1 140.762 130.372 140.762 -11618.6 -159.365 139.6 -160.442 -12939.4 GPRESSURE: 3572600 419.459 180.108 310.599 32.8368 536.524 -165.283 274.619 -134.776 -1037.74 PRESSAVG: 3572600 569.186 81.4593 98.7684 81.4593 469.926 -126.848 102.122 -129.389 -969.895 GPRESSAVG: 3572600 562.759 73.1058 107.307 80.8744 465.507 -128.018 110.236 -117.393 -973.136 ENERGY: 3572600 6448.7980 12245.6786 5018.3360 272.7304 -113352.4576 1172.7377 1.5920 0.0000 35216.9345 -52975.6504 308.5489 -88192.5849 -52790.7459 309.1604 -12230.0102 -27.2519 457585.8786 23.0726 18.3768 SMD 3572700 -17.1588 -8.83976 -28.9521 0 0 -97.053 PRESSURE: 3572700 -11839.9 -282.342 -318.355 -282.342 -11594.4 -124.9 -323.598 -126.827 -12457.9 GPRESSURE: 3572700 560.341 -332.544 -124.003 -294.446 774 -174.789 -234.033 -187.827 -709.617 PRESSAVG: 3572700 492.342 13.5197 26.6317 13.5197 395.871 114.631 32.7923 112.819 -988.672 GPRESSAVG: 3572700 494.44 9.52004 28.9409 24.3107 384.865 115.691 28.373 110.837 -979.548 ENERGY: 3572700 6367.6842 12309.5335 5043.5155 247.4508 -113591.0154 1363.4647 1.2937 0.0000 35309.8389 -52948.2342 309.3628 -88258.0731 -52764.3444 309.2717 -11964.0771 208.2412 457085.7164 -33.4861 -33.4143 SMD 3572800 -17.3478 -8.98156 -29.1728 0 0 -81.7894 PRESSURE: 3572800 -11892.5 123.342 -450.602 123.342 -11312.9 -81.2853 -443.811 -86.5128 -13188.4 GPRESSURE: 3572800 760.674 -26.489 -416.635 67.0878 747.253 -120.207 -340.624 -35.7528 -1223.36 PRESSAVG: 3572800 620.879 33.9525 -42.1669 33.9525 547.383 -72.2873 -40.4936 -75.7094 -1108.39 GPRESSAVG: 3572800 621.074 39.8725 -51.0105 26.6539 554.709 -68.5254 -38.1828 -82.7175 -1109.58 ENERGY: 3572800 6510.6282 12239.0295 4964.6134 251.1709 -113577.7462 1312.3635 1.1479 0.0000 35337.5401 -52961.2526 309.6055 -88298.7927 -52784.7105 310.3466 -12131.2428 94.8565 456953.2478 19.9560 22.0685 SMD 3572900 -17.1107 -9.27223 -29.2803 0 0 -74.3917 PRESSURE: 3572900 -12000.1 -205.854 -42.3577 -205.854 -11736.9 -137.737 -24.7153 -146.047 -13389.7 GPRESSURE: 3572900 425.227 -152.348 140.126 -141.475 394.797 -222.581 103.538 -216.268 -1066.05 PRESSAVG: 3572900 569.97 9.4973 36.2125 9.4973 456.545 -150.036 48.3532 -154.917 -1078.82 GPRESSAVG: 3572900 562.32 5.99572 49.239 2.88521 464.259 -151.614 49.6478 -141.91 -1076.84 ENERGY: 3572900 6518.2358 12268.5215 5000.1526 252.5438 -113258.3411 995.6190 1.4921 0.0000 35187.4881 -53034.2882 308.2909 -88221.7763 -52850.9757 309.1194 -12375.5755 -82.0101 456105.8974 -17.4346 -16.7553 SMD 3573000 -17.2428 -9.42317 -29.3963 0 0 -66.404 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3573000 -11810.6 28.5612 95.7704 28.5612 -12218.5 -240.185 92.4001 -241.109 -13195 GPRESSURE: 3573000 515.825 -4.94951 162.243 -151.49 -26.9798 -213.755 -97.2845 -301.083 -1060.84 PRESSAVG: 3573000 577.242 -11.7278 47.8235 -11.7278 401.003 -129.847 57.1484 -135.898 -968.81 GPRESSAVG: 3573000 578.595 -11.5534 36.1413 -1.53711 398.499 -138.763 49.1604 -138.87 -969.71 TIMING: 3573000 CPU: 83159.6, 0.0233137/step Wall: 83159.6, 0.0233137/step, 15.7173 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3573000 6441.6591 12112.8566 5035.6485 265.0174 -113193.7243 1027.7598 0.7396 0.0000 35180.3620 -53129.6813 308.2285 -88310.0433 -52940.5286 308.9981 -12408.0168 -190.6632 456566.3781 3.1451 2.4613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3573000 WRITING COORDINATES TO DCD FILE AT STEP 3573000 WRITING COORDINATES TO RESTART FILE AT STEP 3573000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3573000 FINISHED WRITING RESTART VELOCITIES SMD 3573100 -17.6661 -9.22191 -28.9007 0 0 -100.907 PRESSURE: 3573100 -12260.3 140.766 -349.18 140.766 -11973.9 -249.91 -357.063 -251.723 -12849.2 GPRESSURE: 3573100 317.443 -172.62 -191.15 25.4285 58.5954 -148.053 -325.404 -238.93 -1029.83 PRESSAVG: 3573100 572.341 -97.0897 26.6495 -97.0897 474.042 -143.764 17.1443 -143.853 -1032.51 GPRESSAVG: 3573100 571.771 -83.6526 26.9885 -108.87 480.731 -133.549 12.3249 -151.282 -1033.35 ENERGY: 3573100 6490.5577 12183.7994 4997.7991 236.7876 -113509.6750 1214.6666 0.9431 0.0000 35318.7017 -53066.4199 309.4405 -88385.1216 -52887.2207 309.3445 -12361.1510 -217.9298 455111.3082 4.6249 6.3832 SMD 3573200 -17.7387 -8.57015 -28.8782 0 0 -102.539 PRESSURE: 3573200 -10964.7 170.591 -140.001 170.591 -11453.3 -41.5496 -154.775 -39.4331 -11879.6 GPRESSURE: 3573200 1518.85 195.869 -77.624 181.735 895.155 26.6903 24.8836 206.172 -188.32 PRESSAVG: 3573200 560.389 -3.15607 -5.33911 -3.15607 529.057 -58.6999 -13.2887 -58.5497 -1081.52 GPRESSAVG: 3573200 564.65 -12.9815 2.32046 0.920527 535.651 -62.2787 -7.81908 -60.3354 -1080.93 ENERGY: 3573200 6376.1401 12231.0812 5035.2588 271.8327 -113909.1279 1418.4114 0.8985 0.0000 35510.1100 -53065.3952 311.1175 -88575.5051 -52876.6365 309.7969 -11432.5407 741.8943 454459.4535 2.6410 6.4561 SMD 3573300 -17.924 -8.59716 -28.8285 0 0 -106.058 PRESSURE: 3573300 -11417.3 44.2946 78.2307 44.2946 -12108 14.7196 68.9725 10.43 -12518.1 GPRESSURE: 3573300 528.375 25.1274 188.457 -18.6962 228.092 4.07729 -30.9441 9.41533 -849.293 PRESSAVG: 3573300 675.143 -42.7753 -32.0987 -42.7753 273.806 -18.9342 -40.9633 -21.243 -951.009 GPRESSAVG: 3573300 670.589 -32.4748 -39.1985 -32.9666 275.288 -13.8095 -30.4087 -16.1696 -960.863 ENERGY: 3573300 6364.6069 12323.7824 4953.3335 246.6780 -112968.3716 821.8435 1.3823 0.0000 35222.1799 -53034.5652 308.5948 -88256.7452 -52846.6798 308.7201 -12014.4764 -30.9419 456954.4912 -0.6867 -4.9954 SMD 3573400 -18.0911 -8.81143 -29.4278 0 0 -64.49 PRESSURE: 3573400 -12354.7 73.8142 -203.559 73.8142 -12652.9 209.27 -226.917 205.956 -13183.8 GPRESSURE: 3573400 -156.694 -184.481 28.6107 25.8258 -194.6 78.8673 -237.393 68.9949 -1457.24 PRESSAVG: 3573400 603.947 -33.915 -25.6021 -33.915 423.572 -45.789 -49.8392 -49.3887 -973.216 GPRESSAVG: 3573400 605.931 -52.1523 -15.5192 -39.3307 412.74 -42.4319 -67.6227 -56.9015 -966.719 ENERGY: 3573400 6542.6352 12286.9671 5070.8139 244.8960 -113057.3308 787.5882 2.0206 0.0000 35099.1609 -53023.2490 307.5170 -88122.4099 -52838.7432 309.8094 -12730.4540 -602.8434 455385.9074 18.1007 17.3176 SMD 3573500 -18.1784 -8.67246 -29.0032 0 0 -94.0588 PRESSURE: 3573500 -11631.4 120.973 -159.327 120.973 -12498.9 135.889 -181.314 130.558 -13204.8 GPRESSURE: 3573500 602.296 -18.7043 24.6813 -89.1313 233.995 339.145 -115.515 245.589 -1176.72 PRESSAVG: 3573500 766.169 -79.164 -110.177 -79.164 370.806 -57.9002 -136.51 -59.3497 -1123.68 GPRESSAVG: 3573500 766.364 -69.8718 -117.408 -82.9322 374.382 -69.4945 -124.592 -47.8309 -1117.28 ENERGY: 3573500 6373.2117 12304.8704 5034.8387 249.0913 -113321.5595 964.9745 1.3417 0.0000 35318.7217 -53074.5094 309.4407 -88393.2311 -52887.2407 308.9222 -12444.9983 -113.4776 454462.0973 4.4329 7.8231 SMD 3573600 -17.9636 -8.636 -28.7694 0 0 -110.373 PRESSURE: 3573600 -11449.9 -0.964278 103.952 -0.964278 -12271.1 30.6327 96.7632 38.6276 -13874.9 GPRESSURE: 3573600 720.846 -4.3066 291.744 33.3152 263.968 180.25 118.079 174.597 -1459.23 PRESSAVG: 3573600 816.606 -48.7583 -66.0569 -48.7583 350.949 -61.3569 -80.3415 -59.0717 -1074.52 GPRESSAVG: 3573600 814.036 -44.2385 -64.2004 -37.8068 349.289 -50.1157 -80.2207 -64.8275 -1078.69 ENERGY: 3573600 6407.7628 12314.3043 4996.5585 259.7330 -113538.9656 1258.3747 0.3997 0.0000 35148.2336 -53153.5990 307.9470 -88301.8325 -52966.7549 310.0233 -12531.9718 -158.1399 454205.6438 31.0111 28.2106 SMD 3573700 -17.7038 -8.82848 -29.0301 0 0 -92.3335 PRESSURE: 3573700 -11926.6 -91.3364 371.126 -91.3364 -11656.4 -467.113 362.129 -464.76 -12883.6 GPRESSURE: 3573700 644.701 -140.473 -165.393 -148.933 647.574 -350.397 64.1933 -68.9266 -794.964 PRESSAVG: 3573700 731.578 -94.8681 -63.0312 -94.8681 338.329 -15.5171 -71.0431 -11.5297 -1086.56 GPRESSAVG: 3573700 735.46 -92.8148 -62.5163 -89.5766 334.282 -23.7551 -76.8002 -11.8304 -1079.4 ENERGY: 3573700 6424.5930 12271.1859 5026.8156 247.9451 -113423.2544 1139.9911 0.3910 0.0000 35209.5718 -53102.7608 308.4844 -88312.3327 -52921.1494 308.9252 -12155.5221 165.7705 454814.2439 -5.5521 -3.2178 SMD 3573800 -17.5819 -8.9308 -29.0003 0 0 -94.4701 PRESSURE: 3573800 -11158.8 -141.423 -85.8436 -141.423 -11826 19.1568 -90.4514 21.5036 -12874.4 GPRESSURE: 3573800 1152.01 46.8191 0.551971 97.4027 252.625 6.74153 -130.246 11.6749 -836.213 PRESSAVG: 3573800 745.18 -86.8444 45.6502 -86.8444 318.553 -101.579 38.7736 -96.9073 -1102.21 GPRESSAVG: 3573800 746.685 -88.0392 37.319 -100.293 319.097 -103.983 46.1581 -103.085 -1107.8 ENERGY: 3573800 6500.5889 12187.1903 5041.4703 255.6638 -113520.6175 1215.7902 0.5798 0.0000 35130.2537 -53189.0805 307.7894 -88319.3342 -52997.0183 309.3273 -11953.0620 189.4744 455150.1580 -12.8260 -14.0073 SMD 3573900 -17.4126 -8.82341 -29.1982 0 0 -80.7895 PRESSURE: 3573900 -11340.5 -192.444 20.1558 -192.444 -11552.1 180.501 23.7347 184.907 -13644.4 GPRESSURE: 3573900 891.969 -9.39452 114.415 111.229 224.21 202.531 65.731 210.63 -1347.57 PRESSAVG: 3573900 700.321 -125.969 -75.0047 -125.969 414.863 -47.0057 -74.6648 -46.249 -1186.48 GPRESSAVG: 3573900 702.648 -122.58 -62.8166 -125.822 418.75 -44.118 -77.7068 -47.2434 -1188.88 ENERGY: 3573900 6334.4988 12259.6317 5005.0676 236.5421 -113669.0582 1203.7072 0.4791 0.0000 35374.1720 -53254.9598 309.9265 -88629.1317 -53063.1021 308.0782 -12178.9878 -77.1313 455383.1355 -23.7653 -22.4930 SMD 3574000 -17.2677 -9.26716 -29.092 0 0 -88.2374 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3574000 -11623 -189.909 -66.0696 -189.909 -11310.6 123.029 -68.2883 116.146 -13952.3 GPRESSURE: 3574000 563.933 -202.665 -57.4019 -336.762 721.109 57.1755 -0.321801 63.6834 -1537.27 PRESSAVG: 3574000 798.845 -67.681 42.9929 -67.681 471.997 -88.3301 45.7084 -90.5023 -1259.59 GPRESSAVG: 3574000 796.74 -68.6585 33.0835 -67.2058 471.54 -93.0415 45.8942 -91.0111 -1255.03 TIMING: 3574000 CPU: 83183, 0.0234467/step Wall: 83183, 0.0234467/step, 15.8005 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3574000 6457.7172 12245.3676 4990.0189 245.7679 -113548.6998 1210.7259 1.0378 0.0000 35137.5141 -53260.5505 307.8530 -88398.0646 -53082.5902 308.8652 -12295.3278 -84.0771 455319.7130 3.7520 4.4158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3574000 WRITING COORDINATES TO DCD FILE AT STEP 3574000 WRITING COORDINATES TO RESTART FILE AT STEP 3574000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3574000 FINISHED WRITING RESTART VELOCITIES SMD 3574100 -17.523 -9.62901 -29.3824 0 0 -68.1281 PRESSURE: 3574100 -11591.4 81.1278 178.739 81.1278 -11787 7.83014 185.198 1.12892 -13812.3 GPRESSURE: 3574100 897.209 15.7795 136.202 -108.141 575.222 24.3421 302.02 -87.5624 -1554.59 PRESSAVG: 3574100 778.503 -28.4826 -49.5293 -28.4826 474.533 -76.1395 -51.4472 -81.3159 -1182.26 GPRESSAVG: 3574100 770.12 -38.485 -50.3168 -32.0269 479.367 -73.3053 -63.322 -73.0642 -1176.9 ENERGY: 3574100 6498.2995 12216.3300 4975.3967 236.3558 -113832.6134 1391.2089 1.1420 0.0000 35358.8851 -53154.9955 309.7926 -88513.8806 -52968.6478 308.8984 -12396.9318 -27.3875 454335.2869 23.5926 24.1964 SMD 3574200 -17.7211 -9.67429 -29.5634 0 0 -55.6234 PRESSURE: 3574200 -11514.7 -411.85 -72.7547 -411.85 -11543.2 -130.057 -71.287 -119.45 -13191.7 GPRESSURE: 3574200 1220.76 -236.396 53.9779 -334.982 765.307 -80.7219 18.384 -112.558 -875.927 PRESSAVG: 3574200 773.927 -103.161 14.4856 -103.161 595.082 -109.594 17.9252 -108.996 -1300.48 GPRESSAVG: 3574200 780.707 -98.0884 19.4818 -99.4764 590.807 -107.942 24.3566 -106.385 -1304.87 ENERGY: 3574200 6434.2974 12312.3319 5041.6907 247.7396 -113614.8201 1387.3234 0.5341 0.0000 34944.4660 -53246.4370 306.1617 -88190.9030 -53064.0511 308.9859 -12083.2384 370.0470 454951.2663 22.8439 22.2140 SMD 3574300 -17.532 -9.08023 -29.0936 0 0 -88.337 PRESSURE: 3574300 -12151 -242.322 -41.9338 -242.322 -12409.1 251.852 -42.6685 252.84 -14190.7 GPRESSURE: 3574300 291.92 27.0561 -63.4545 46.2029 150.593 -19.3599 -192.288 -68.6078 -1694.95 PRESSAVG: 3574300 712.948 -96.0482 -15.2355 -96.0482 601.243 -55.2635 -16.5368 -50.307 -1320.85 GPRESSAVG: 3574300 707.536 -95.4934 -14.2115 -97.9273 604.327 -53.2484 -12.7346 -56.9909 -1320.22 ENERGY: 3574300 6431.9973 12271.2047 4999.8198 243.2429 -113611.4086 1180.1422 1.0270 0.0000 35292.4583 -53191.5163 309.2106 -88483.9746 -53004.8282 308.7396 -12916.9380 -417.4802 455228.1167 -2.2193 -2.7841 SMD 3574400 -17.2811 -9.10843 -29.1411 0 0 -85.1061 PRESSURE: 3574400 -11038 -112.647 -532.904 -112.647 -11816.7 444.311 -527.072 440.939 -13411.8 GPRESSURE: 3574400 1007.39 -24.2864 -308.611 -21.7112 693.243 109.829 -439.774 221.606 -1243.02 PRESSAVG: 3574400 695.592 -138.486 -107.158 -138.486 536.871 -81.8911 -106.312 -83.0972 -1249.58 GPRESSAVG: 3574400 695.927 -138.182 -103.408 -144.108 527.617 -81.9624 -110.54 -87.4112 -1250.92 ENERGY: 3574400 6453.1711 12353.6525 5025.2035 237.1245 -114002.1180 1483.1689 1.7615 0.0000 35269.5124 -53178.5235 309.0095 -88448.0359 -52988.0516 309.0881 -12088.8222 152.5362 455384.1494 -5.7042 -9.1236 SMD 3574500 -17.1155 -8.98897 -28.8528 0 0 -105.208 PRESSURE: 3574500 -11728.8 291.566 93.7725 291.566 -11772.7 -161.859 94.6246 -151.594 -13487.3 GPRESSURE: 3574500 342.513 267.256 87.4723 332.678 349.831 16.7699 231.057 18.2712 -1435.48 PRESSAVG: 3574500 756.549 -28.4506 91.2629 -28.4506 474.925 1.39034 96.5439 4.59966 -1288.98 GPRESSAVG: 3574500 761.956 -24.6851 80.1003 -32.3001 485.411 8.4414 97.6569 18.2757 -1293.34 ENERGY: 3574500 6444.2780 12260.8061 4975.4042 238.3187 -113525.8912 1076.4558 1.8469 0.0000 35243.7155 -53285.0658 308.7835 -88528.7813 -53103.7411 309.0279 -12329.6227 -247.7113 455025.5819 -19.1684 -15.3253 SMD 3574600 -17.5727 -8.95389 -29.0451 0 0 -91.9153 PRESSURE: 3574600 -11566.6 -390.775 -396.138 -390.775 -11717.5 135.887 -405.503 139.955 -13258 GPRESSURE: 3574600 801.44 -191.044 -155.258 -87.2601 557.132 172.802 -103.571 36.3394 -1040.41 PRESSAVG: 3574600 731.898 -51.3661 -8.99625 -51.3661 556.004 -14.0898 -13.4162 -9.78973 -1256.49 GPRESSAVG: 3574600 737.115 -52.932 2.91884 -40.6621 555.255 -26.9945 -7.62648 -0.019361 -1253.89 ENERGY: 3574600 6390.0062 12305.9819 4976.1943 241.8142 -113669.2751 1173.5348 2.8348 0.0000 35205.7187 -53373.1901 308.4506 -88578.9088 -53179.3841 308.7986 -12180.7045 106.0547 453961.3497 10.4689 12.8273 SMD 3574700 -17.7348 -8.92859 -29.3237 0 0 -72.6254 PRESSURE: 3574700 -11131.9 -349.651 -545.949 -349.651 -11297.5 262.135 -562.838 269.471 -12923.1 GPRESSURE: 3574700 1122.63 -123.189 -333.866 -180.673 793.886 142.399 -103.202 298.046 -750.187 PRESSAVG: 3574700 709.824 -124.484 -52.2158 -124.484 588.9 -40.028 -63.1112 -32.5614 -1210.8 GPRESSAVG: 3574700 705.455 -131.155 -47.8576 -122.516 579.607 -28.4016 -48.2738 -47.5674 -1208 ENERGY: 3574700 6441.7515 12384.1448 5009.7191 256.4116 -113586.8918 1067.8043 1.2344 0.0000 35165.8408 -53259.9852 308.1012 -88425.8261 -53075.3498 308.3459 -11784.1563 388.7776 454083.2478 29.3083 25.6877 SMD 3574800 -17.7291 -8.77023 -29.1133 0 0 -87.3167 PRESSURE: 3574800 -12277.7 -477.013 114.593 -477.013 -12203.7 -259.436 94.6783 -251.04 -13869.8 GPRESSURE: 3574800 320.407 -197.832 164.722 -269.06 107.626 -156.685 137.882 -167.383 -1593.4 PRESSAVG: 3574800 750.08 -9.13505 -32.2334 -9.13505 418.427 -77.3332 -56.4111 -70.7733 -1125.45 GPRESSAVG: 3574800 753.274 -13.5133 -38.1247 -17.8822 415.159 -84.0722 -72.871 -67.308 -1127.1 ENERGY: 3574800 6442.0620 12298.0888 4987.5738 252.8669 -113475.6312 1014.6164 1.1804 0.0000 35212.2770 -53266.9656 308.5081 -88479.2427 -53071.6520 308.9947 -12783.7166 -388.4561 455845.4896 14.3514 13.7769 SMD 3574900 -17.7212 -8.65676 -29.3768 0 0 -69.0782 PRESSURE: 3574900 -11533.6 -119.078 -130.938 -119.078 -12171.6 -576.72 -133.637 -575.88 -12604.1 GPRESSURE: 3574900 785.864 -2.84218 -162.224 -82.5315 501.015 -531.088 -194.378 -339.447 -658.189 PRESSAVG: 3574900 773.497 -122.376 16.93 -122.376 397.884 -158.585 4.22931 -151.173 -1152.06 GPRESSAVG: 3574900 766.083 -114.19 2.30767 -116.252 402.663 -146.675 1.72955 -154.935 -1154.82 ENERGY: 3574900 6417.1127 12246.8426 5034.2893 236.5889 -113384.3489 1024.9066 1.2472 0.0000 35232.2991 -53191.0626 308.6835 -88423.3617 -53000.4978 308.6900 -12103.1118 209.5633 455965.3739 6.4391 4.6406 SMD 3575000 -17.1901 -8.90374 -29.6196 0 0 -52.279 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3575000 -11253.8 267.169 75.0482 267.169 -12047 236.621 60.5556 237.562 -13434.5 GPRESSURE: 3575000 1027.21 18.8037 23.2076 232.193 349.374 90.6043 82.0104 170.779 -1232.55 PRESSAVG: 3575000 799.494 -106.005 16.0864 -106.005 404.719 -107.651 4.67292 -104.563 -1289.24 GPRESSAVG: 3575000 794.572 -100.499 22.2735 -107.622 404.123 -128.838 6.10221 -95.6844 -1283.46 TIMING: 3575000 CPU: 83206.5, 0.0234631/step Wall: 83206.5, 0.0234631/step, 15.805 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3575000 6431.5677 12290.6223 5072.8874 244.9044 -113717.4125 1346.4198 2.7330 0.0000 35134.6273 -53193.6506 307.8278 -88328.2780 -53011.1765 308.9346 -12245.0829 48.0120 454301.2525 -28.3412 -28.2565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3575000 WRITING COORDINATES TO DCD FILE AT STEP 3575000 WRITING COORDINATES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART VELOCITIES SMD 3575100 -16.5501 -9.46524 -29.5824 0 0 -54.9271 PRESSURE: 3575100 -11469.7 -97.8629 -55.957 -97.8629 -11759.1 -69.9472 -69.6464 -77.9376 -13866 GPRESSURE: 3575100 985.267 0.147964 -33.2042 41.0951 510.627 13.5969 24.7624 53.3211 -1395.8 PRESSAVG: 3575100 894.352 -87.4153 71.856 -87.4153 448.089 9.23244 57.3022 4.57931 -1303.38 GPRESSAVG: 3575100 898.623 -98.7858 83.5331 -90.513 450.823 21.4732 63.6046 -7.78225 -1302.15 ENERGY: 3575100 6399.9547 12260.4569 5060.6540 263.4967 -113361.5677 1024.3579 1.6786 0.0000 35228.5747 -53122.3941 308.6509 -88350.9688 -52932.8369 309.1615 -12364.9223 33.3643 454669.1692 13.0185 15.7642 SMD 3575200 -16.2042 -9.15918 -29.8044 0 0 -39.572 PRESSURE: 3575200 -11273.3 -448.376 221.084 -448.376 -11873.9 -8.01872 205.646 -15.7539 -13736.7 GPRESSURE: 3575200 796.014 -72.7187 181.155 -127.924 262.76 -93.9809 131.165 75.4024 -1316.37 PRESSAVG: 3575200 770.011 -120.444 56.3482 -120.444 476.176 44.2152 40.2375 34.6866 -1254.44 GPRESSAVG: 3575200 779.354 -107.532 58.1726 -111.725 470.706 47.8635 33.2201 27.7351 -1257.85 ENERGY: 3575200 6432.5311 12345.4306 5042.3654 254.0042 -113616.2937 1112.4930 1.8797 0.0000 35318.5544 -53109.0353 309.4392 -88427.5897 -52917.8299 308.8275 -12294.6347 -85.8655 454924.5645 -2.7524 -2.5954 SMD 3575300 -16.8325 -9.03368 -29.4888 0 0 -61.5689 PRESSURE: 3575300 -11412.5 -24.4231 200.843 -24.4231 -11570.5 159.986 192.037 153.517 -13529.6 GPRESSURE: 3575300 633.604 91.8379 222.215 35.575 364.053 335.198 231.566 207.162 -1378.67 PRESSAVG: 3575300 782.357 -5.93652 80.5177 -5.93652 506.992 75.6585 66.1374 69.4906 -1311.49 GPRESSAVG: 3575300 778.574 -16.5059 69.5927 -11.6191 513.802 68.5447 62.2596 72.0202 -1308.09 ENERGY: 3575300 6362.0766 12306.3746 5040.0522 251.9224 -113404.8202 1006.0185 2.7637 0.0000 35378.3978 -53057.2146 309.9635 -88435.6123 -52867.9805 308.8523 -12170.8748 -127.0037 454927.7278 -7.3795 -5.2385 SMD 3575400 -17.2953 -8.45327 -29.3379 0 0 -72.1256 PRESSURE: 3575400 -11495.4 -250.698 56.7258 -250.698 -11728.3 280.613 41.3262 281.843 -13463.6 GPRESSURE: 3575400 759.196 -31.6823 68.5541 -199.608 320.045 223.611 121.97 223.754 -1143.32 PRESSAVG: 3575400 728.991 -49.1063 54.5683 -49.1063 439.65 66.7784 38.9433 62.582 -1156.36 GPRESSAVG: 3575400 727.106 -48.9263 45.4374 -31.3491 447.019 68.5633 40.4793 74.747 -1163.73 ENERGY: 3575400 6493.4125 12254.7592 5034.0101 262.0794 -113440.3651 1070.7382 3.3603 0.0000 35283.2248 -53038.7807 309.1297 -88322.0055 -52852.7018 309.1597 -12229.0978 -21.3605 455810.6574 4.0938 3.4660 SMD 3575500 -17.9223 -8.56743 -29.1973 0 0 -81.9626 PRESSURE: 3575500 -11535.3 -8.54934 337.583 -8.54934 -11875.8 227.004 327.616 213.3 -13222.4 GPRESSURE: 3575500 722.731 -34.1201 234.827 91.8255 451.794 121.17 349.336 68.083 -900.548 PRESSAVG: 3575500 782.216 -59.5134 54.749 -59.5134 382.862 -12.3946 43.0251 -16.7522 -1214.85 GPRESSAVG: 3575500 777.049 -57.1631 58.7824 -72.0492 371.235 -18.6391 53.1442 -16.8348 -1203.8 ENERGY: 3575500 6532.1569 12210.2699 4968.2000 242.4775 -113458.1368 1247.5233 3.3930 0.0000 35197.3278 -53056.7885 308.3771 -88254.1163 -52869.8552 309.3494 -12211.1704 91.3259 455557.8654 -16.5905 -18.5056 SMD 3575600 -17.7859 -8.58854 -29.2701 0 0 -76.9757 PRESSURE: 3575600 -12031 -236.372 18.3079 -236.372 -12148.4 293.274 7.75931 275.379 -13408.2 GPRESSURE: 3575600 285.538 -177.44 127.67 -139.675 244.848 188.257 24.6556 71.0733 -1180.46 PRESSAVG: 3575600 637.173 21.1054 35.6778 21.1054 438.93 -8.32769 24.4367 -25.8166 -1075.54 GPRESSAVG: 3575600 635.11 22.2422 40.6182 18.1182 444.532 -8.14501 14.4229 -31.8126 -1086.54 ENERGY: 3575600 6332.5252 12308.9029 4969.9813 254.6120 -113108.5361 957.6932 1.9444 0.0000 35278.9143 -53003.9629 309.0919 -88282.8772 -52811.1061 309.9815 -12529.1929 -216.6922 456835.5427 0.1875 -2.2999 SMD 3575700 -17.5807 -8.76808 -29.3225 0 0 -73.4014 PRESSURE: 3575700 -11252 -135.503 -166.977 -135.503 -11863.5 180.177 -177.635 154.364 -13086 GPRESSURE: 3575700 885.578 -2.53159 -147.646 2.79123 504.946 112.67 -51.5575 233.435 -1084.12 PRESSAVG: 3575700 704.467 -6.45103 -108.518 -6.45103 463.272 31.1604 -119.541 6.19813 -1195.38 GPRESSAVG: 3575700 710.452 -3.53504 -104.408 -7.67004 461.676 39.4798 -121.842 0.581949 -1196.6 ENERGY: 3575700 6471.0084 12258.9691 4983.5783 268.7229 -113498.2163 1217.0813 2.0908 0.0000 35260.6921 -53036.0735 308.9323 -88296.7655 -52846.1473 309.7348 -12067.1785 102.1334 456329.1344 -9.2142 -8.1586 SMD 3575800 -17.6784 -8.34828 -29.1054 0 0 -88.5554 PRESSURE: 3575800 -11449.7 13.0004 -195.911 13.0004 -12026.2 262.837 -208.542 246.989 -13033.3 GPRESSURE: 3575800 561.655 -108.435 -302.396 125.351 102.552 334.546 -141.151 258.161 -971.644 PRESSAVG: 3575800 671.409 6.9899 19.2691 6.9899 283.228 -3.62609 8.76424 -24.208 -1071.21 GPRESSAVG: 3575800 666.427 -3.94898 7.95993 13.2424 278.008 -5.3171 10.0176 -9.90594 -1069.15 ENERGY: 3575800 6399.3769 12317.5913 5012.9018 261.6510 -113226.4491 1058.8186 2.9716 0.0000 35213.3093 -52959.8285 308.5171 -88173.1378 -52769.0385 309.7500 -12169.7178 -102.4791 456789.8146 -38.8579 -41.5714 SMD 3575900 -17.847 -8.39324 -29.2085 0 0 -81.4609 PRESSURE: 3575900 -11022.6 -125.759 -204.973 -125.759 -12238.2 109.827 -231.23 94.3949 -13512.9 GPRESSURE: 3575900 1032.24 -241.72 -126.987 55.6007 193.804 -29.1165 -79.2358 -1.62265 -1055.68 PRESSAVG: 3575900 712.449 57.6795 -116.279 57.6795 354.804 -30.7692 -136.038 -44.2607 -1019.5 GPRESSAVG: 3575900 720.735 67.479 -109.919 64.1816 357.17 -36.4056 -130.304 -51.2616 -1011.69 ENERGY: 3575900 6366.8905 12320.5524 4996.7160 254.0741 -113770.0714 1408.3015 2.8645 0.0000 35407.5758 -53013.0967 310.2192 -88420.6724 -52818.7791 309.8932 -12257.9013 56.7881 456345.0891 15.9180 22.0707 SMD 3576000 -17.6285 -8.37014 -29.2065 0 0 -81.6741 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3576000 -11114.7 -36.3924 -401.347 -36.3924 -12141 52.621 -422.032 36.3046 -13282.2 GPRESSURE: 3576000 992.517 -80.8589 -201.631 -125.478 262.872 -67.2729 -205.171 -39.78 -1091.02 PRESSAVG: 3576000 840.569 1.2658 -47.0933 1.2658 336.717 37.6314 -71.4239 19.4722 -1227.31 GPRESSAVG: 3576000 837.398 -0.0229786 -39.6914 -4.15712 335.803 42.2104 -71.4119 23.017 -1239.16 TIMING: 3576000 CPU: 83229.9, 0.0233725/step Wall: 83229.9, 0.0233726/step, 15.7375 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3576000 6451.6976 12236.8068 5035.9247 231.6903 -113521.5902 1301.5137 2.0348 0.0000 35224.9949 -53036.9274 308.6195 -88261.9223 -52848.6424 309.6942 -12179.3197 54.7888 455619.7770 -16.6752 -21.9874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3576000 WRITING COORDINATES TO DCD FILE AT STEP 3576000 WRITING COORDINATES TO RESTART FILE AT STEP 3576000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3576000 FINISHED WRITING RESTART VELOCITIES SMD 3576100 -17.6935 -8.36524 -29.3635 0 0 -70.8346 PRESSURE: 3576100 -11757.7 -210.026 -74.1555 -210.026 -11767.1 43.9158 -80.9648 36.3558 -13121.9 GPRESSURE: 3576100 653.072 -210.796 -161.672 -435.753 515.216 -43.8926 -36.0298 -48.9612 -1285.06 PRESSAVG: 3576100 745.249 -111.188 -95.1802 -111.188 381.423 107.114 -106.721 93.1093 -1131.24 GPRESSAVG: 3576100 748.12 -113.784 -105.083 -113.243 379.16 101.708 -109.976 94.5527 -1130.91 ENERGY: 3576100 6461.1644 12237.7343 5077.3096 241.7074 -113566.0957 1307.9319 2.5203 0.0000 35191.4586 -53046.2692 308.3257 -88237.7278 -52856.6621 309.5949 -12215.5712 -38.9246 456266.7955 -1.5240 -1.2090 SMD 3576200 -17.6432 -8.59323 -29.0788 0 0 -90.6818 PRESSURE: 3576200 -11762.4 73.2713 -66.8351 73.2713 -12156.1 32.0272 -86.6537 26.9705 -13098.5 GPRESSURE: 3576200 668.987 80.6263 -7.69043 63.0207 113.781 -124.608 -97.7766 -78.0734 -1139.45 PRESSAVG: 3576200 761.587 -138.322 -152.647 -138.322 344.133 -50.542 -165.434 -57.2765 -1117.56 GPRESSAVG: 3576200 765.28 -134.535 -147.255 -143.968 345.009 -37.528 -168.23 -63.3782 -1111.73 ENERGY: 3576200 6494.2507 12284.9974 5080.5648 250.3626 -113457.7512 1128.2202 1.5734 0.0000 35121.7220 -53096.0600 307.7147 -88217.7820 -52910.0984 309.2836 -12338.9689 -118.8933 455143.1087 -3.9478 -0.4794 LDB: ============= START OF LOAD BALANCING ============== 83279 LDB: ============== END OF LOAD BALANCING =============== 83279 SMD 3576300 -18.054 -9.13678 -29.3447 0 0 -72.2774 PRESSURE: 3576300 -11398.5 11.8992 -199.619 11.8992 -12109.4 -307.905 -223.004 -323.71 -12780.7 GPRESSURE: 3576300 1091.28 -196.604 -183.416 -335.848 480.489 -213.947 193.065 -236.994 -977.973 PRESSAVG: 3576300 738.973 -97.9365 -72.9151 -97.9365 261.742 -4.66628 -95.6402 -12.5626 -951.252 GPRESSAVG: 3576300 732.352 -93.815 -69.7355 -102.053 267.401 -13.3134 -88.6233 -8.5015 -950.661 ENERGY: 3576300 6391.0741 12200.3048 5014.8242 249.0362 -113751.2402 1457.1974 2.0192 0.0000 35373.3265 -53063.4578 309.9191 -88436.7842 -52870.9271 309.0019 -12096.1906 197.9327 453643.6598 16.4875 16.3641 LDB: ============= START OF LOAD BALANCING ============== 83281.3 LDB: TIME 83281.3 LOAD: AVG 1.54262 MAX 1.57829 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26113 LDB: TIME 83281.3 LOAD: AVG 1.54262 MAX 1.57829 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26113 LDB: ============== END OF LOAD BALANCING =============== 83281.3 SMD 3576400 -18.2588 -9.3074 -29.7882 0 0 -41.5343 PRESSURE: 3576400 -11328.1 -230.548 -23.2574 -230.548 -11938.2 -242.309 -36.1087 -258.779 -12464.1 GPRESSURE: 3576400 877.573 -168.915 -62.5837 -394.853 323.954 -84.34 134 -151.527 -644.993 PRESSAVG: 3576400 659.131 -111.302 -70.8864 -111.302 258.568 -64.9105 -86.413 -81.8324 -978.168 GPRESSAVG: 3576400 656.611 -110.226 -71.2718 -99.9623 259.008 -66.7941 -87.5472 -79.6608 -975.507 ENERGY: 3576400 6485.2331 12353.2161 4940.8461 225.8979 -113579.0295 1290.7143 1.6455 0.0000 35251.9223 -53029.5543 308.8554 -88281.4766 -52850.6065 309.5645 -11910.1721 185.5113 454435.5940 -20.1561 -19.9627 SMD 3576500 -17.4714 -9.28793 -29.4096 0 0 -67.9089 PRESSURE: 3576500 -11694.1 155.471 68.6187 155.471 -12234.4 -106.022 43.5119 -115.125 -13084.5 GPRESSURE: 3576500 448.805 -8.84298 324.099 -92.0776 260.914 45.9387 134.949 52.5727 -1057.78 PRESSAVG: 3576500 567.053 -53.1578 -53.566 -53.1578 249.409 -96.3562 -75.3406 -109.356 -907.779 GPRESSAVG: 3576500 569.858 -57.3197 -53.202 -54.5619 254.135 -90.9652 -72.3233 -110.515 -906.282 ENERGY: 3576500 6411.2274 12319.3896 4968.2852 247.6746 -113388.3783 1134.9406 2.3694 0.0000 35289.5628 -53014.9286 309.1852 -88304.4915 -52820.8955 309.4152 -12337.6837 -116.0195 454988.3473 -30.4388 -27.4299 SMD 3576600 -16.9254 -9.24539 -29.4132 0 0 -67.7295 PRESSURE: 3576600 -11409.3 -201.971 -70.9864 -201.971 -12265.6 -1.29276 -95.2059 -9.03545 -13081.8 GPRESSURE: 3576600 734.914 -216.55 57.4898 -219.935 423.733 -21.2349 128.841 0.786599 -657.955 PRESSAVG: 3576600 657.615 3.04519 -60.3053 3.04519 362.103 41.8628 -84.5086 34.0167 -987.563 GPRESSAVG: 3576600 658.067 -0.357991 -68.5404 6.71515 357.413 43.6164 -84.7602 28.1276 -995.482 ENERGY: 3576600 6443.1707 12407.3815 5024.9340 241.9461 -113639.8741 1294.7736 1.8557 0.0000 35270.0751 -52955.7374 309.0145 -88225.8125 -52778.5422 309.4927 -12252.2548 166.8973 456097.5660 10.7185 6.6657 SMD 3576700 -17.4627 -8.93478 -29.4131 0 0 -67.8025 PRESSURE: 3576700 -11564.3 -424.614 -279.375 -424.614 -12076.3 70.963 -316.02 64.684 -13370.7 GPRESSURE: 3576700 513.193 -206.473 -280.07 -316.759 363.884 93.0108 -118.298 96.8657 -954.533 PRESSAVG: 3576700 577 -21.5031 -8.27741 -21.5031 263.344 -41.4955 -38.3927 -51.6539 -824.77 GPRESSAVG: 3576700 574.418 -15.9614 -14.6895 -19.1765 256.08 -48.7137 -48.235 -51.2108 -823.113 ENERGY: 3576700 6483.1142 12234.5522 5009.6468 262.6095 -113377.8054 1279.8712 2.8701 0.0000 35143.9880 -52961.1535 307.9098 -88105.1414 -52773.0878 308.9107 -12337.1114 -25.8187 456728.7717 5.1913 2.4615 SMD 3576800 -18.0685 -8.93105 -29.5227 0 0 -60.2558 PRESSURE: 3576800 -11220.5 -250.502 -442.905 -250.502 -12057.7 -144.934 -468.033 -149.89 -12665.6 GPRESSURE: 3576800 861.742 27.9719 -447.765 -75.1642 547.846 80.7623 -202.364 -2.43317 -509.267 PRESSAVG: 3576800 656.419 -68.8271 5.21387 -68.8271 348.03 -86.8952 -29.7117 -94.5389 -978.967 GPRESSAVG: 3576800 655.611 -68.5275 14.117 -76.3051 357.669 -84.8126 -16.3355 -88.4522 -984.797 ENERGY: 3576800 6421.6691 12356.8608 5002.6038 255.6556 -113888.0242 1464.1321 1.7766 0.0000 35300.1052 -53085.2210 309.2776 -88385.3262 -52901.8252 310.3579 -11981.2863 300.1072 455857.2951 8.4941 9.4945 SMD 3576900 -17.8984 -9.02733 -29.6379 0 0 -52.3213 PRESSURE: 3576900 -11905.1 -260.584 -300.611 -260.584 -11966.1 -92.9144 -322.315 -96.1361 -13456.3 GPRESSURE: 3576900 204.812 -134.079 -253.586 -186.559 203.228 -202.829 -329.977 -41.0791 -1142.28 PRESSAVG: 3576900 597.039 -120.566 -46.2147 -120.566 426.776 -106.148 -67.8522 -110.016 -1093.19 GPRESSAVG: 3576900 597.213 -127.387 -41.0244 -124.041 420.632 -105.698 -74.9739 -103.9 -1096.75 ENERGY: 3576900 6489.0962 12369.6110 4993.4377 248.2445 -113429.3094 1007.0401 2.8073 0.0000 35235.1625 -53083.9102 308.7086 -88319.0726 -52896.3450 309.9334 -12442.5188 -244.7471 456665.4735 -23.1258 -26.3012 SMD 3577000 -17.0871 -9.07901 -29.6101 0 0 -54.3291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3577000 -11662.4 -281.103 -377.435 -281.103 -12022.6 178.122 -401.168 171.735 -13232.3 GPRESSURE: 3577000 734.435 -50.1046 -207.921 -73.6837 249.497 75.1738 -270.743 -59.6579 -1058.56 PRESSAVG: 3577000 574.685 -43.9546 -132.21 -43.9546 500.271 -122.115 -158.203 -128.078 -913.637 GPRESSAVG: 3577000 573.618 -30.4852 -132.477 -49.1672 499.163 -127.321 -155.417 -128.557 -908.204 TIMING: 3577000 CPU: 83253.3, 0.0234423/step Wall: 83253.3, 0.0234423/step, 15.778 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3577000 6481.7209 12317.1235 5070.7248 243.4118 -113443.0450 1188.1619 2.3523 0.0000 35059.2569 -53080.2929 307.1674 -88139.5498 -52893.6616 309.5665 -12305.7445 -24.8766 456367.0150 53.7728 54.8589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3577000 WRITING COORDINATES TO DCD FILE AT STEP 3577000 WRITING COORDINATES TO RESTART FILE AT STEP 3577000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3577000 FINISHED WRITING RESTART VELOCITIES SMD 3577100 -16.7629 -9.14072 -29.5399 0 0 -59.2748 PRESSURE: 3577100 -12081.2 38.5668 -143.371 38.5668 -11446.3 -11.5447 -155.296 -26.0435 -13326.5 GPRESSURE: 3577100 288.799 239.844 151.538 160.87 614.878 -117.727 -7.52855 -27.3501 -1235.21 PRESSAVG: 3577100 505.475 -80.8339 -54.6797 -80.8339 464.05 -171.341 -77.695 -182.033 -996.422 GPRESSAVG: 3577100 512.224 -83.9008 -53.2907 -73.715 463.996 -163.509 -75.3199 -187.367 -991.453 ENERGY: 3577100 6462.6392 12322.0777 4997.9961 256.1997 -113373.2113 1072.8839 1.6998 0.0000 35338.8932 -52920.8217 309.6174 -88259.7149 -52734.7631 308.9925 -12284.6777 -110.5114 456301.9259 -8.9654 -5.0779 SMD 3577200 -16.6451 -8.87925 -29.5214 0 0 -60.6279 PRESSURE: 3577200 -11279 -193.766 -49.2273 -193.766 -11218.5 0.0651371 -60.6513 -11.1326 -13253.8 GPRESSURE: 3577200 1085.68 -207.582 207.907 -133.327 958.308 -140.023 -15.2954 -49.9812 -1218.66 PRESSAVG: 3577200 692.123 -9.20272 28.8198 -9.20272 485.131 -65.4947 12.9847 -78.0439 -1145.55 GPRESSAVG: 3577200 692.003 -16.9212 27.3089 -15.2663 487.776 -68.0785 6.46396 -77.8482 -1149.15 ENERGY: 3577200 6405.4640 12391.9712 4999.9484 246.7766 -113677.2608 1351.8618 0.7861 0.0000 35333.2288 -52947.2239 309.5678 -88280.4527 -52757.1636 309.9729 -11917.0761 275.1119 454755.8181 10.5668 10.2097 SMD 3577300 -16.5535 -9.07266 -29.5464 0 0 -58.9579 PRESSURE: 3577300 -11400.5 -46.4486 166.913 -46.4486 -11711.2 -512.161 158.598 -531.038 -13583.9 GPRESSURE: 3577300 921.441 -197.923 186.89 -7.04957 497.854 -197.769 -68.7801 -368.377 -1233.58 PRESSAVG: 3577300 626.674 11.6184 -27.2399 11.6184 569.598 -148.41 -33.6389 -165.46 -1143.88 GPRESSAVG: 3577300 625.278 13.3411 -35.9484 9.76456 569.44 -153.233 -30.127 -177.655 -1141.81 ENERGY: 3577300 6488.3859 12257.8122 5068.2538 229.5158 -113250.8352 957.5605 1.5340 0.0000 35213.7449 -53034.0283 308.5209 -88247.7731 -52845.0992 309.3996 -12231.8490 61.9042 454879.3437 17.4654 17.6371 SMD 3577400 -16.7239 -8.5741 -29.423 0 0 -67.6028 PRESSURE: 3577400 -12159.2 211.67 91.4324 211.67 -12355.7 -245.83 75.8637 -270.61 -13562 GPRESSURE: 3577400 166.881 -23.3494 -19.8921 111.736 -29.0534 -1.53847 -104.385 1.59555 -1655.42 PRESSAVG: 3577400 618.564 21.8414 64.0266 21.8414 564.287 -198.797 48.8083 -219.671 -1174.84 GPRESSAVG: 3577400 612.426 8.61982 60.9182 26.6125 562.618 -190.62 56.177 -205.614 -1173.33 ENERGY: 3577400 6407.9481 12430.5367 5010.4483 248.3841 -113093.0814 732.8248 2.9020 0.0000 35236.7375 -53023.2999 308.7224 -88260.0374 -52837.8343 309.2261 -12692.2853 -505.8625 455281.3323 2.6698 0.5722 SMD 3577500 -16.9257 -8.67325 -29.2576 0 0 -79.161 PRESSURE: 3577500 -11294.8 -32.8516 -93.2182 -32.8516 -12073.8 -298.198 -117.193 -312.04 -12962.2 GPRESSURE: 3577500 827.439 -10.7116 -163.905 -144.731 343.133 -142.887 -45.2532 -4.9957 -1045.33 PRESSAVG: 3577500 656.654 -6.6186 74.2904 -6.6186 418.325 -139.471 55.8406 -159.144 -1074.08 GPRESSAVG: 3577500 661.906 9.84951 81.3153 -9.42715 420.742 -136.737 45.958 -166.015 -1077.78 ENERGY: 3577500 6406.3759 12286.8174 5024.2066 248.8861 -113368.8409 954.7934 2.3959 0.0000 35365.0436 -53080.3220 309.8465 -88445.3656 -52890.9839 309.9171 -12110.2625 41.7461 454689.1547 0.2982 1.6226 SMD 3577600 -17.2958 -8.6191 -29.2667 0 0 -78.6011 PRESSURE: 3577600 -11211.1 253.793 -14.5807 253.793 -11962.1 -620.961 -32.0543 -628.376 -13105.4 GPRESSURE: 3577600 1110.7 115.559 -4.74614 41.2237 437.32 -296.981 -91.4239 -288.159 -890.921 PRESSAVG: 3577600 595.651 -65.04 -55.1892 -65.04 426.109 -231.969 -77.2464 -247.165 -1069.89 GPRESSAVG: 3577600 595.716 -66.7451 -54.7883 -61.6325 419.888 -241.635 -68.48 -241.697 -1063.05 ENERGY: 3577600 6386.3909 12418.6174 5027.0397 255.1305 -113248.0147 999.1355 2.5686 0.0000 35172.8401 -52986.2919 308.1625 -88159.1320 -52796.8943 308.8563 -12092.8726 219.0336 456198.1797 -16.0434 -15.8145 SMD 3577700 -17.4533 -8.91936 -29.3133 0 0 -75.432 PRESSURE: 3577700 -11483.3 -126.963 -121.144 -126.963 -11603.4 61.2797 -122.836 53.9348 -13361.6 GPRESSURE: 3577700 934.813 -159.069 -11.9754 -189.096 594.369 75.0078 115.976 213.491 -1133.1 PRESSAVG: 3577700 654.555 -57.8517 20.2345 -57.8517 367.536 -35.8416 8.10189 -43.471 -1063.72 GPRESSAVG: 3577700 653.57 -58.3108 17.4061 -64.8938 364.001 -36.23 6.68957 -49.3747 -1066.69 ENERGY: 3577700 6349.1053 12381.1578 5082.6758 255.1182 -113396.0292 1265.9783 2.5195 0.0000 35129.2886 -52930.1857 307.7810 -88059.4743 -52732.3606 309.3498 -12149.4478 132.0261 457042.5459 -13.8767 -16.3748 SMD 3577800 -17.7517 -8.99768 -29.4812 0 0 -63.8397 PRESSURE: 3577800 -12035.9 -158.629 -266.929 -158.629 -11607.9 -309.666 -262.377 -321.929 -13844.6 GPRESSURE: 3577800 554.194 -131.023 4.06263 -177.931 558.524 -415.325 33.6553 -237.106 -1452.23 PRESSAVG: 3577800 737.615 -115.51 24.8428 -115.51 479.132 -141.236 25.7719 -155.392 -1143.49 GPRESSAVG: 3577800 736.373 -114.821 36.4528 -113.276 477.743 -142.27 29.7355 -153.025 -1139.04 ENERGY: 3577800 6456.2135 12330.6118 5028.9367 266.8358 -113611.6636 1375.5753 1.3055 0.0000 35230.4825 -52921.7026 308.6676 -88152.1851 -52744.2396 309.8097 -12496.1273 -113.1712 457540.2568 24.4177 25.0262 SMD 3577900 -17.6303 -9.3611 -29.917 0 0 -33.6247 PRESSURE: 3577900 -11467.9 -40.1877 -15.3713 -40.1877 -11581.6 63.258 -9.35803 64.1823 -13253.3 GPRESSURE: 3577900 868.085 31.9204 -61.4529 80.9605 545.145 -204.096 181.291 -46.4315 -1271.48 PRESSAVG: 3577900 660.149 -66.9201 109.956 -66.9201 428.159 -80.9108 114.701 -85.0805 -1163.66 GPRESSAVG: 3577900 663.412 -65.2802 101.304 -63.505 431.648 -77.0499 105.357 -86.2395 -1164.42 ENERGY: 3577900 6368.4752 12326.1008 5041.2997 253.6265 -113590.8777 1417.9717 0.2241 0.0000 35178.5677 -53004.6120 308.2127 -88183.1797 -52820.6292 309.7890 -12100.9361 47.2501 457563.9091 -25.1186 -23.1201 SMD 3578000 -17.5072 -9.49104 -30.0212 0 0 -26.4551 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3578000 -11627.8 -33.3871 -129.556 -33.3871 -11630.6 195.935 -136.697 200.094 -13025.7 GPRESSURE: 3578000 648.952 11.4519 14.6371 18.3939 713.896 223.238 22.4264 252.582 -746.207 PRESSAVG: 3578000 689.429 -25.1763 43.2253 -25.1763 448.685 -52.1777 45.389 -47.8961 -1118.37 GPRESSAVG: 3578000 689.13 -29.6762 45.0927 -29.1439 442.876 -59.8952 39.1954 -41.9112 -1117.76 TIMING: 3578000 CPU: 83276.7, 0.0233996/step Wall: 83276.7, 0.0233996/step, 15.7428 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3578000 6479.4126 12307.9595 4985.1147 233.5517 -113663.8264 1470.9950 0.9624 0.0000 35098.3750 -53087.4555 307.5101 -88185.8305 -52904.7390 309.7762 -12094.6937 205.5472 455719.7533 6.5804 4.7497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3578000 WRITING COORDINATES TO DCD FILE AT STEP 3578000 WRITING COORDINATES TO RESTART FILE AT STEP 3578000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3578000 FINISHED WRITING RESTART VELOCITIES SMD 3578100 -17.4917 -9.31867 -30.0376 0 0 -25.3882 PRESSURE: 3578100 -11946.1 32.9274 72.1095 32.9274 -12210.9 70.0825 68.1297 66.6808 -13637.7 GPRESSURE: 3578100 342.436 94.4149 -100.389 119.682 208.358 191.173 11.5506 12.601 -1223.62 PRESSAVG: 3578100 752.188 -38.8561 51.2082 -38.8561 319.928 -71.7674 46.1089 -75.6169 -1089.57 GPRESSAVG: 3578100 745.546 -33.7328 52.0395 -36.9343 322.382 -62.0751 51.3126 -79.2847 -1088.3 ENERGY: 3578100 6431.6773 12190.4317 5015.7980 240.8267 -113246.3995 1083.7044 0.2190 0.0000 35094.8034 -53188.9390 307.4788 -88283.7424 -52997.4629 308.5116 -12598.2391 -224.2767 455987.7137 -5.8188 -6.7895 SMD 3578200 -16.9602 -9.3877 -29.7012 0 0 -48.8302 PRESSURE: 3578200 -11863.1 -99.3321 -2.44853 -99.3321 -11107.5 -117.208 -18.798 -119.535 -13066.4 GPRESSURE: 3578200 505.322 -167.744 -90.922 202.672 835.402 -78.622 -91.178 -9.76836 -911.001 PRESSAVG: 3578200 630.778 35.5748 25.9388 35.5748 471.565 6.59705 13.9021 4.77104 -1061.11 GPRESSAVG: 3578200 636.651 33.1216 23.3213 43.7177 477.721 7.82575 12.9496 0.637629 -1072.29 ENERGY: 3578200 6341.5115 12305.6673 5015.8457 254.5467 -113562.7041 1300.6126 0.4608 0.0000 35227.5778 -53116.4817 308.6421 -88344.0595 -52927.8840 308.7972 -12012.3092 143.2409 455709.8734 13.7434 14.0280 SMD 3578300 -16.4662 -9.5551 -29.901 0 0 -35.0155 PRESSURE: 3578300 -11839.2 25.6693 -188.224 25.6693 -11828.4 336.504 -214.862 335.992 -13300.6 GPRESSURE: 3578300 590.51 -43.7429 -244.694 132.468 40.7203 164.725 -321.458 308.348 -1240.89 PRESSAVG: 3578300 578.076 -44.5422 24.1813 -44.5422 395.346 94.2685 2.01515 96.4697 -1020.81 GPRESSAVG: 3578300 585.45 -41.6944 24.8269 -48.1262 390.968 84.7625 7.70585 99.2685 -1023.96 ENERGY: 3578300 6374.8958 12282.4369 5073.2406 248.4083 -113719.2847 1247.4427 0.9363 0.0000 35257.5136 -53234.4105 308.9044 -88491.9242 -53049.5206 309.3403 -12322.7775 -203.2203 455774.4869 -15.7975 -15.8457 SMD 3578400 -16.9761 -8.86039 -29.7422 0 0 -46.1193 PRESSURE: 3578400 -11417.1 386.87 -308.922 386.87 -11604.9 -389.239 -325.825 -406.058 -12673.3 GPRESSURE: 3578400 909.416 224.753 -188.951 126.58 488.349 -249.076 -197.072 -295.575 -699.437 PRESSAVG: 3578400 600.053 90.0866 -27.7439 90.0866 290.957 99.4249 -48.8878 92.2593 -991.985 GPRESSAVG: 3578400 595.755 85.5667 -27.3427 80.2097 305.731 103.659 -45.9604 92.5708 -986.743 ENERGY: 3578400 6403.7952 12308.1535 5018.4468 232.8568 -113841.7682 1374.2999 1.5051 0.0000 35246.3641 -53256.3468 308.8067 -88502.7109 -53078.2419 309.3229 -11898.4233 232.7760 455726.3425 -33.6584 -28.4189 SMD 3578500 -17.5459 -8.90743 -29.5801 0 0 -57.4521 PRESSURE: 3578500 -12523.1 136.857 -101.414 136.857 -12308.7 96.2033 -120.914 82.4746 -13091.9 GPRESSURE: 3578500 188.051 252.338 0.179123 192.348 -96.0767 184.392 -120.103 71.4263 -1263.22 PRESSAVG: 3578500 544.358 -22.0084 41.1536 -22.0084 351.159 -91.1783 22.72 -105.241 -973.843 GPRESSAVG: 3578500 543.624 -22.255 40.8221 -18.7278 350.292 -77.4153 16.3144 -99.5927 -976.174 ENERGY: 3578500 6453.5678 12244.1903 5037.0094 260.9347 -113489.4963 1101.7125 1.1609 0.0000 35134.9477 -53255.9730 307.8306 -88390.9206 -53071.9717 308.7113 -12641.2467 -390.4143 456063.1552 -26.1084 -27.4193 SMD 3578600 -17.7686 -8.76881 -29.2127 0 0 -83.045 PRESSURE: 3578600 -12074.4 -170.286 -132.033 -170.286 -11946.4 -144.05 -149.915 -155.845 -12647.4 GPRESSURE: 3578600 523.836 60.3262 -94.5778 -90.392 571.94 -78.5753 -130.65 -145.667 -710.553 PRESSAVG: 3578600 617.776 -38.6337 87.6576 -38.6337 437.698 1.68121 69.9095 -11.4485 -1040.63 GPRESSAVG: 3578600 614.548 -33.6627 83.8247 -22.778 437.975 -5.70555 70.2563 -20.0314 -1036.51 ENERGY: 3578600 6400.6185 12266.7747 4993.6618 240.3944 -113599.8601 1202.6159 1.7246 0.0000 35305.8641 -53188.2062 309.3280 -88494.0702 -53006.2794 309.9835 -12222.7220 128.4074 455301.5462 4.9464 5.3368 SMD 3578700 -17.5718 -8.66358 -29.2861 0 0 -78.0153 PRESSURE: 3578700 -11810.3 17.6989 7.7225 17.6989 -11893.9 146.08 -18.285 148.781 -12617.7 GPRESSURE: 3578700 843.99 59.854 -167.379 119.002 667.988 253.192 -107.175 178.509 -717.257 PRESSAVG: 3578700 566.316 -18.7033 11.0493 -18.7033 407.818 -56.2798 -13.8666 -61.1052 -955.813 GPRESSAVG: 3578700 563.673 -16.6405 15.4914 -28.2568 414.585 -64.144 -22.0687 -56.9725 -963.42 ENERGY: 3578700 6458.7437 12176.7964 5035.3806 233.9821 -113497.1834 1246.8332 1.7800 0.0000 35172.2798 -53171.3877 308.1576 -88343.6675 -52987.0801 308.6110 -12107.2925 264.9070 455509.6985 6.1068 4.9460 SMD 3578800 -17.8106 -8.86413 -29.4678 0 0 -65.4646 PRESSURE: 3578800 -11797.8 -390.996 -208.275 -390.996 -11768.7 -168.559 -234.676 -166.974 -12831.5 GPRESSURE: 3578800 555.294 -382.378 -164.211 -340.942 308.949 -90.8629 -226.554 -163.653 -813.555 PRESSAVG: 3578800 496.867 -6.73762 -49.0833 -6.73762 346.594 23.1633 -73.0172 27.0983 -928.55 GPRESSAVG: 3578800 492.878 -24.0227 -53.9647 -3.10649 337.306 20.5318 -52.9593 27.5853 -919.563 ENERGY: 3578800 6467.6087 12333.0198 4980.7924 228.6314 -113674.4490 1246.9167 1.5177 0.0000 35313.7002 -53102.2619 309.3967 -88415.9622 -52920.8472 309.0477 -12132.6311 16.8960 454040.7581 -28.3633 -29.7931 SMD 3578900 -18.0854 -9.21491 -29.8923 0 0 -36.0371 PRESSURE: 3578900 -12089.1 -119.746 25.9559 -119.746 -12039.1 53.7103 8.18216 48.1679 -13206 GPRESSURE: 3578900 194.381 -1.27626 -50.9722 -126.314 79.1769 112.279 92.3082 -32.293 -1336.14 PRESSAVG: 3578900 537.708 -49.3162 78.709 -49.3162 486.877 -98.8227 52.6402 -102.423 -974.24 GPRESSAVG: 3578900 541.818 -39.2462 84.6067 -54.8915 475.081 -87.4124 46.277 -108.279 -968.783 ENERGY: 3578900 6350.2935 12479.3022 5018.4687 250.0319 -113575.1718 1230.5996 1.3269 0.0000 35100.7993 -53144.3498 307.5314 -88245.1491 -52955.6982 309.1679 -12444.7050 -354.1939 455120.8692 16.7816 16.0387 SMD 3579000 -18.1406 -9.35063 -29.6249 0 0 -54.6848 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3579000 -11892.8 -306.631 65.5143 -306.631 -11923.9 116.39 53.2346 107.575 -13006.4 GPRESSURE: 3579000 426.523 -319.727 139.697 -195.572 456.998 75.8966 55.3767 -160.51 -836.7 PRESSAVG: 3579000 589.768 -154.406 -28.7402 -154.406 478.952 -44.1319 -40.413 -51.681 -1100.18 GPRESSAVG: 3579000 585.261 -155.685 -44.2362 -143.463 486.968 -48.4205 -29.6065 -52.8096 -1103.54 TIMING: 3579000 CPU: 83300, 0.0233123/step Wall: 83300, 0.0233123/step, 15.6775 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3579000 6416.0935 12138.9507 5021.9887 238.2338 -113869.4189 1431.9447 1.3991 0.0000 35475.1556 -53145.6528 310.8112 -88620.8084 -52948.9481 309.3816 -12274.3965 15.6072 455089.6180 -10.4869 -10.4353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3579000 WRITING COORDINATES TO DCD FILE AT STEP 3579000 WRITING COORDINATES TO RESTART FILE AT STEP 3579000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3579000 FINISHED WRITING RESTART VELOCITIES SMD 3579100 -18.0128 -8.87684 -29.4289 0 0 -68.3752 PRESSURE: 3579100 -11357.1 -321.316 -124.135 -321.316 -11520.5 -23.9239 -129.277 -21.9598 -12415.2 GPRESSURE: 3579100 934.269 -278.605 -87.1937 -376.887 680.297 -95.1544 31.4302 -47.4687 -665.154 PRESSAVG: 3579100 565.478 -104.996 -82.9961 -104.996 434.282 -5.34892 -94.7279 -7.73302 -995.025 GPRESSAVG: 3579100 578.762 -100.178 -70.8055 -103.902 441.229 -1.47467 -104.456 -5.60642 -1004.74 ENERGY: 3579100 6387.5827 12298.6659 5042.4747 239.0979 -113626.9817 1359.5380 0.7165 0.0000 35256.5375 -53042.3684 308.8959 -88298.9059 -52859.8737 309.9589 -11764.2731 316.4707 455771.0597 1.5784 5.0822 SMD 3579200 -18.0832 -8.71293 -29.214 0 0 -83.3736 PRESSURE: 3579200 -11603.4 -31.5453 125.181 -31.5453 -11883 136.61 122.593 131.682 -12979.3 GPRESSURE: 3579200 689.755 -90.5491 257.087 -169.116 579.471 -60.3698 167.21 -66.3867 -809.054 PRESSAVG: 3579200 644.919 -120.706 45.9362 -120.706 363.026 2.27581 42.9216 -1.93356 -1025.12 GPRESSAVG: 3579200 647.61 -117.481 43.3958 -132.419 360.729 -4.51975 33.3819 3.41446 -1019.57 ENERGY: 3579200 6419.3224 12246.9472 4962.8937 227.3390 -113665.8877 1319.2335 0.9554 0.0000 35460.7890 -53028.4075 310.6854 -88489.1965 -52838.6074 309.3840 -12155.2160 153.3909 455306.1766 -5.7253 -3.7448 SMD 3579300 -18.0177 -8.6087 -29.1382 0 0 -88.7142 PRESSURE: 3579300 -12258.7 111.031 115.77 111.031 -12112 -153.554 117.888 -165.266 -13330.8 GPRESSURE: 3579300 62.5568 52.1297 13.0508 144.962 201.862 -125.572 41.1407 -54.4525 -1435.91 PRESSAVG: 3579300 686.799 -87.6672 55.9835 -87.6672 412.744 20.9665 55.2386 13.7334 -958.843 GPRESSAVG: 3579300 679.324 -96.0027 61.4501 -80.7526 407.807 22.844 63.4598 21.1121 -956.976 ENERGY: 3579300 6452.7037 12259.6866 4994.6813 241.4964 -113588.6925 1256.3076 0.9790 0.0000 35245.8817 -53136.9562 308.8025 -88382.8379 -52940.7776 308.9000 -12567.1611 -390.4974 457006.1811 46.8999 43.3852 SMD 3579400 -18.0565 -8.89342 -29.2218 0 0 -82.9752 PRESSURE: 3579400 -11943.5 -58.1636 47.081 -58.1636 -12182.1 -279.336 48.8295 -291.165 -13291.2 GPRESSURE: 3579400 263.174 -45.5071 89.3107 -89.9114 270.735 -154.011 24.9002 -52.6478 -1423.31 PRESSAVG: 3579400 553.78 -19.8499 -31.9324 -19.8499 444.015 42.4082 -30.5103 27.1081 -1103.24 GPRESSAVG: 3579400 554.872 -25.0399 -28.2871 -17.0324 443.153 53.4149 -39.0148 12.6677 -1113.23 ENERGY: 3579400 6415.5073 12302.0823 4961.8434 252.6043 -113792.1601 1383.3075 0.9671 0.0000 35281.6152 -53194.2329 309.1156 -88475.8482 -53001.5789 309.0415 -12472.2504 -296.4670 456324.5503 -35.1495 -38.4024 SMD 3579500 -18.1149 -9.2815 -29.1573 0 0 -87.5257 PRESSURE: 3579500 -10783.3 11.6561 -111.698 11.6561 -11727.8 263.305 -123.483 246.142 -12800.7 GPRESSURE: 3579500 1041.54 -4.82792 -213.809 -110.9 489.715 200.881 -305.585 284.183 -874.377 PRESSAVG: 3579500 695.563 -118.642 -57.1753 -118.642 358.567 -61.4539 -58.5423 -74.2902 -1075.41 GPRESSAVG: 3579500 694.005 -115.762 -70.9328 -123.152 358.344 -78.5627 -50.0422 -68.8153 -1062.51 ENERGY: 3579500 6439.9675 12121.4752 5030.9646 258.7193 -113640.2956 1279.1822 1.7121 0.0000 35328.3699 -53179.9048 309.5252 -88508.2747 -52990.5275 309.4324 -11770.5839 218.9579 455321.8961 -7.0931 -3.3872 SMD 3579600 -18.2878 -9.06907 -29.3559 0 0 -73.7966 PRESSURE: 3579600 -11453.2 -158.868 -415.236 -158.868 -11616.4 -319.919 -423.038 -338.16 -12953 GPRESSURE: 3579600 617.182 -45.9267 -188.635 -286.7 698.414 -119.651 -476.066 -205.096 -992.815 PRESSAVG: 3579600 603.143 -58.412 -104.885 -58.412 340.355 -50.1395 -116.452 -69.0392 -986.684 GPRESSAVG: 3579600 602.476 -51.76 -101.32 -64.1934 344.167 -43.3131 -110.637 -72.2433 -991.47 ENERGY: 3579600 6386.6339 12315.3821 4989.0935 264.6492 -113703.5822 1283.0596 1.5874 0.0000 35270.9286 -53192.2478 309.0219 -88463.1764 -53000.8035 309.2343 -12007.5142 107.5934 455311.5298 -14.3953 -14.9424 SMD 3579700 -17.84 -8.74987 -29.1999 0 0 -84.6985 PRESSURE: 3579700 -10805.4 -10.9543 -50.6809 -10.9543 -11885.4 275.39 -55.9934 260.689 -13185.1 GPRESSURE: 3579700 1295.43 -35.542 -44.4678 -19.2119 631.048 248.809 111.145 118.237 -903.24 PRESSAVG: 3579700 731.467 -10.749 -121.288 -10.749 363.667 -16.7999 -125.639 -33.349 -1155.74 GPRESSAVG: 3579700 738.46 -7.70401 -111.866 -9.83158 368.964 -19.656 -129.764 -33.4423 -1148.41 ENERGY: 3579700 6382.9042 12204.5284 5025.5113 274.6710 -113648.7530 1418.5299 1.6809 0.0000 35168.7060 -53172.2212 308.1263 -88340.9272 -52987.8917 308.7139 -11958.6311 341.0798 455235.5441 -20.2011 -13.6633 SMD 3579800 -17.617 -8.82411 -29.2379 0 0 -82.1332 PRESSURE: 3579800 -11580.4 102.722 -177.421 102.722 -11799.7 -44.3165 -188.864 -45.5105 -13540 GPRESSURE: 3579800 760.336 34.9548 127.687 60.3042 434.792 8.56005 60.5093 -127.76 -1462.04 PRESSAVG: 3579800 782.256 -67.6236 -58.2474 -67.6236 443.505 24.5925 -66.6763 16.2699 -1195.88 GPRESSAVG: 3579800 781.448 -72.5682 -57.6705 -60.3132 445.053 29.1008 -60.4629 15.5944 -1196.74 ENERGY: 3579800 6428.3991 12430.0591 4993.2202 243.4541 -113462.5412 1165.0693 2.0936 0.0000 35088.4727 -53111.7730 307.4234 -88200.2457 -52922.4105 308.3069 -12306.6766 -88.9711 455737.8814 9.9596 9.9204 SMD 3579900 -17.7142 -8.88976 -29.1429 0 0 -88.803 PRESSURE: 3579900 -11646.9 63.6708 -329.937 63.6708 -12175.2 357.781 -330.086 346.597 -13921.3 GPRESSURE: 3579900 696.784 269.87 -48.821 184.041 16.3644 356.76 -101.465 240.424 -1547.74 PRESSAVG: 3579900 732.514 -5.38379 22.0798 -5.38379 336.861 76.0312 14.1527 69.805 -1139.6 GPRESSAVG: 3579900 729.454 -5.79383 21.7598 -5.77074 328.624 75.8595 15.2799 69.7467 -1150.06 ENERGY: 3579900 6529.4088 12268.6903 4993.7374 246.4396 -113706.4487 1287.2074 1.2435 0.0000 35218.2332 -53161.4885 308.5603 -88379.7217 -52976.5595 309.8359 -12581.1317 -278.1966 455530.3916 -23.4074 -30.6622 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3580000 -17.7915 -9.10122 -29.016 0 0 -97.6871 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3580000 -11516.9 -122.431 -557.633 -122.431 -12000.4 170.076 -570.961 168.122 -13253.9 GPRESSURE: 3580000 853.161 -157.082 -192.576 71.8411 372.948 168.56 -272.978 163.962 -1031.51 PRESSAVG: 3580000 769.494 5.44866 -35.0207 5.44866 418.611 18.1712 -40.2866 13.6528 -1180.15 GPRESSAVG: 3580000 760.268 4.00287 -36.1038 2.32729 419.333 21.4014 -56.2271 19.466 -1173.97 TIMING: 3580000 CPU: 83323.4, 0.0233311/step Wall: 83323.4, 0.0233311/step, 15.6837 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580000 6479.4689 12251.6427 5033.4772 257.0181 -113558.4145 1286.0463 2.1668 0.0000 35083.0115 -53165.5830 307.3755 -88248.5945 -52977.9315 308.5234 -12257.0769 64.8666 455886.5854 2.6527 1.8766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3580000 WRITING COORDINATES TO DCD FILE AT STEP 3580000 WRITING COORDINATES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART VELOCITIES SMD 3580100 -18.0413 -9.3031 -29.2066 0 0 -84.5111 PRESSURE: 3580100 -10919.1 -114.716 -402.688 -114.716 -11761.8 166.611 -420.617 167.866 -13161 GPRESSURE: 3580100 894.914 121.273 -172.91 -109.087 359.525 149.479 -245.325 39.6361 -1170.12 PRESSAVG: 3580100 840.322 -58.872 -120.851 -58.872 337.454 -22.7363 -136.483 -24.0713 -1138.98 GPRESSAVG: 3580100 848.853 -58.3497 -126.935 -54.3756 337.603 -18.9258 -130.627 -27.7932 -1148.62 ENERGY: 3580100 6367.5184 12291.3394 4999.2691 231.9632 -113473.7441 1262.8613 1.4057 0.0000 35068.3937 -53250.9933 307.2475 -88319.3870 -53059.6892 308.6763 -11947.3108 28.1069 456503.3740 12.9313 12.6119 SMD 3580200 -18.1264 -8.86378 -29.3598 0 0 -73.9418 PRESSURE: 3580200 -10742.6 -128.092 -374.112 -128.092 -11770 33.0409 -380.844 41.1101 -12972.4 GPRESSURE: 3580200 962.963 -44.1864 -259.328 6.1089 514.194 49.4438 -293.265 -153.057 -753.659 PRESSAVG: 3580200 794.35 15.163 10.2838 15.163 369.309 -100.288 -2.87604 -93.1583 -1144.02 GPRESSAVG: 3580200 785.991 30.6139 18.2173 11.2351 373.842 -113.285 -3.57963 -94.6138 -1139 ENERGY: 3580200 6403.0581 12326.6041 4974.5740 250.9545 -113500.5877 1255.5690 1.1275 0.0000 35090.9428 -53197.7576 307.4450 -88288.7004 -53008.2929 308.1062 -11828.3334 241.1661 456556.7729 6.5471 6.9433 LDB: ============= START OF LOAD BALANCING ============== 83372.5 LDB: ============== END OF LOAD BALANCING =============== 83372.5 SMD 3580300 -18.0667 -8.84573 -29.1769 0 0 -86.7191 PRESSURE: 3580300 -11727.8 -59.2204 376.312 -59.2204 -11977.1 10.7748 366.621 14.9644 -13402.4 GPRESSURE: 3580300 707.539 -121.659 301.195 79.9472 460.052 116.229 203.575 126.682 -1212.62 PRESSAVG: 3580300 724.811 -76.7832 48.4695 -76.7832 417.096 27.6809 39.2662 34.3723 -1153.34 GPRESSAVG: 3580300 738.205 -92.4546 42.5122 -74.1816 411 44.0586 37.2944 21.3401 -1143.05 ENERGY: 3580300 6439.6336 12186.9411 4916.6730 230.4135 -113832.8953 1337.3072 1.8257 0.0000 35480.7717 -53239.3295 310.8605 -88720.1012 -53054.1354 309.0514 -12369.0926 -15.0100 456730.1366 -3.8099 2.0523 LDB: ============= START OF LOAD BALANCING ============== 83374.9 LDB: TIME 83374.9 LOAD: AVG 1.53925 MAX 1.57028 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25728 LDB: TIME 83374.9 LOAD: AVG 1.53925 MAX 1.57028 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25728 LDB: ============== END OF LOAD BALANCING =============== 83374.9 SMD 3580400 -18.0692 -8.99594 -29.0725 0 0 -94.0398 PRESSURE: 3580400 -11636.7 87.6272 276.598 87.6272 -12507.3 -443.358 259.824 -454.043 -14195.6 GPRESSURE: 3580400 552.549 178.85 269.271 52.9362 -239.743 -426.482 112.595 -349.117 -1963.11 PRESSAVG: 3580400 698.071 26.5358 53.1388 26.5358 462.601 -107.455 34.1116 -110.835 -1010.55 GPRESSAVG: 3580400 690.11 32.8034 56.6562 25.8877 463.374 -131.469 37.0273 -93.9554 -1013.19 ENERGY: 3580400 6421.4885 12197.0417 4959.9468 246.6234 -113624.9257 1200.9800 2.1183 0.0000 35464.8897 -53131.8373 310.7213 -88596.7270 -52942.7416 309.9787 -12779.8829 -550.1021 456490.3746 50.0409 46.7642 SMD 3580500 -18.4456 -9.13409 -29.0631 0 0 -94.7656 PRESSURE: 3580500 -11346.5 -227.138 -64.8524 -227.138 -11810.3 -383.045 -72.3576 -405.776 -13316.4 GPRESSURE: 3580500 971.347 -29.6161 -82.3758 -148.735 684.377 -284.572 -181.556 -219.321 -954.487 PRESSAVG: 3580500 723.891 25.2489 79.2728 25.2489 326.098 -204.957 65.2243 -223.255 -1150.01 GPRESSAVG: 3580500 728.163 25.4594 69.5797 17.7547 329.604 -186.574 58.547 -223.982 -1155.97 ENERGY: 3580500 6393.7389 12217.8885 4969.8410 223.2899 -113302.7132 1108.3943 3.4396 0.0000 35254.3388 -53131.7823 308.8766 -88386.1211 -52943.2487 309.0971 -12157.7343 233.7453 456277.8260 -33.3418 -32.7335 SMD 3580600 -18.56 -9.0725 -29.363 0 0 -73.9929 PRESSURE: 3580600 -11645.5 -219.906 -225.39 -219.906 -12305.7 -457.36 -236.627 -473.717 -13036.8 GPRESSURE: 3580600 878.195 -101.976 -110.123 -22.5552 334.626 -249.777 -238.405 -241.083 -874.095 PRESSAVG: 3580600 739.407 0.424041 -13.3154 0.424041 348.992 -71.9471 -21.7464 -90.5729 -1101.03 GPRESSAVG: 3580600 738.388 -7.38792 -3.03155 -5.82364 345.828 -67.0584 -27.098 -97.5391 -1100.94 ENERGY: 3580600 6457.8346 12175.6571 5007.9964 234.2599 -113753.2712 1459.7916 2.3288 0.0000 35246.0260 -53169.3769 308.8038 -88415.4029 -52984.5497 309.3832 -12329.3506 112.9086 455391.2291 -4.2118 -5.5732 SMD 3580700 -18.3952 -9.01067 -29.5131 0 0 -63.6359 PRESSURE: 3580700 -12312.6 52.3549 -210.465 52.3549 -12635.6 -298.751 -219.462 -311.016 -14049.1 GPRESSURE: 3580700 -14.7567 -13.9778 -271.519 110.164 -404.888 -226.332 -123.693 -23.9025 -2135.32 PRESSAVG: 3580700 814.181 -31.3882 -36.6225 -31.3882 370.704 -63.5458 -46.9479 -78.7518 -1080.51 GPRESSAVG: 3580700 813.459 -34.1782 -41.4772 -23.6205 362.969 -72.3685 -38.126 -53.6158 -1082.16 ENERGY: 3580700 6505.7979 12274.4342 4984.5117 242.5047 -113450.0416 1040.7161 1.9091 0.0000 35239.0194 -53161.1486 308.7424 -88400.1680 -52976.5907 309.3773 -12999.0968 -851.6545 456287.4258 34.7908 31.4232 SMD 3580800 -18.2834 -8.73 -29.2019 0 0 -85.3264 PRESSURE: 3580800 -10691.3 -209.257 103.33 -209.257 -11536 -45.6482 94.2911 -61.8724 -12796.5 GPRESSURE: 3580800 1222.72 -60.7396 -127.994 -205.891 602.887 48.5728 -56.6197 -222.809 -743.094 PRESSAVG: 3580800 689.296 54.7182 -59.5945 54.7182 289.036 -108.167 -68.0225 -123.023 -1022.25 GPRESSAVG: 3580800 687.193 49.4715 -65.2529 65.8095 296.141 -112.581 -62.6375 -139.76 -1029.09 ENERGY: 3580800 6363.1795 12199.0123 4998.9250 231.7353 -113444.9754 1370.2478 1.4454 0.0000 35214.4254 -53066.0046 308.5269 -88280.4300 -52881.4229 309.6922 -11674.5929 360.8368 455418.6117 -14.6378 -15.2531 SMD 3580900 -18.0593 -8.95556 -28.9721 0 0 -101.362 PRESSURE: 3580900 -11977.8 103.713 -254.254 103.713 -12016.2 -280.884 -267.682 -297.76 -13263 GPRESSURE: 3580900 125.021 -94.5513 -285.907 28.6746 272.636 -86.4769 -96.5101 -126.138 -976.326 PRESSAVG: 3580900 786.981 16.8831 -51.0308 16.8831 348.638 -122.133 -64.2852 -136.634 -1029.17 GPRESSAVG: 3580900 792.654 24.3 -44.754 6.68421 351.705 -123.215 -67.7312 -138.727 -1017.52 ENERGY: 3580900 6549.6419 12318.4092 4964.4687 253.3367 -113392.1772 1114.4105 1.8042 0.0000 35161.6137 -53028.4922 308.0642 -88190.1060 -52836.3956 309.4698 -12418.9999 -192.8895 456887.4971 35.4830 42.2808 SMD 3581000 -17.9303 -9.29008 -29.2867 0 0 -79.5718 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3581000 -11274.2 100.665 -14.3205 100.665 -11925.6 -318.839 -22.441 -335.2 -12783.8 GPRESSURE: 3581000 712.757 136.744 -43.9566 49.6513 150.67 23.5891 -5.08994 -194.037 -820.332 PRESSAVG: 3581000 700.961 47.2714 -89.9743 47.2714 236.91 -47.5333 -102.958 -64.6065 -940.818 GPRESSAVG: 3581000 701.863 42.9799 -79.798 52.8438 237.675 -37.439 -99.295 -64.5842 -940.231 TIMING: 3581000 CPU: 83346.8, 0.0234827/step Wall: 83346.8, 0.0234827/step, 15.779 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3581000 6479.2910 12189.6866 5014.6511 245.1192 -113549.9415 1375.8571 1.7257 0.0000 35237.2397 -53006.3711 308.7268 -88243.6108 -52818.8993 310.2011 -11994.5211 14.3650 457268.7908 -0.9822 -0.2310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3581000 WRITING COORDINATES TO DCD FILE AT STEP 3581000 WRITING COORDINATES TO RESTART FILE AT STEP 3581000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3581000 FINISHED WRITING RESTART VELOCITIES SMD 3581100 -17.9318 -9.12546 -29.3351 0 0 -76.2786 PRESSURE: 3581100 -11060.9 -491.944 210.945 -491.944 -11370.2 -144.798 206.27 -152.501 -12660.6 GPRESSURE: 3581100 987.535 9.05522 103.891 -188.709 686.112 83.4788 118.283 32.9561 -711.18 PRESSAVG: 3581100 715.64 50.8815 -16.7917 50.8815 330.079 -72.5441 -19.2865 -85.3747 -953.194 GPRESSAVG: 3581100 707.269 61.8894 -27.7697 43.3214 326.465 -74.4359 -24.9756 -75.2237 -949.321 ENERGY: 3581100 6358.9254 12284.8898 5036.7031 246.1952 -113861.6253 1520.3512 2.0041 0.0000 35418.7233 -52993.8332 310.3168 -88412.5565 -52804.0328 310.5308 -11697.2628 320.8225 456299.1383 30.8417 28.1377 SMD 3581200 -17.9551 -9.09335 -29.0546 0 0 -95.8395 PRESSURE: 3581200 -11856 -85.572 -133.276 -85.572 -12473.7 -40.1775 -135.865 -56.9483 -13007.8 GPRESSURE: 3581200 404.995 72.5687 -193.134 184.962 110.707 -21.9049 15.9959 108.526 -1129.72 PRESSAVG: 3581200 693.774 -110.748 111.309 -110.748 235.645 -33.6768 107.985 -45.6462 -971.862 GPRESSAVG: 3581200 704.396 -116.072 105.13 -109.343 239.145 -36.0784 114.556 -54.5909 -975.927 ENERGY: 3581200 6427.8572 12139.7455 4969.3891 241.4132 -113102.5654 1015.2535 2.9713 0.0000 35261.4932 -53044.4425 308.9393 -88305.9357 -52857.8500 309.7132 -12445.8254 -204.6726 457359.9911 -14.1478 -10.7954 SMD 3581300 -17.5366 -9.22836 -29.3179 0 0 -77.616 PRESSURE: 3581300 -11641.7 -293.41 276.681 -293.41 -12222.3 -263.595 276.755 -278.058 -13234.8 GPRESSURE: 3581300 961.262 -105.306 271.752 -185.741 319.069 -42.7785 281.753 86.7123 -1127.32 PRESSAVG: 3581300 800.93 -22.3627 164.752 -22.3627 310.515 33.6221 164.633 17.4945 -1082.84 GPRESSAVG: 3581300 794.587 -23.7079 166.034 -10.4591 316.916 31.8253 159.73 12.0709 -1083.27 ENERGY: 3581300 6442.4102 12330.8606 5018.9963 264.9174 -113528.2555 1220.5515 1.7578 0.0000 35141.0060 -53107.7557 307.8836 -88248.7617 -52919.3765 309.3331 -12366.2977 51.0040 456338.9572 9.5350 9.4125 SMD 3581400 -17.4583 -9.20776 -29.1519 0 0 -89.2174 PRESSURE: 3581400 -11802.9 196.66 -129.836 196.66 -12393.3 -188.263 -130.886 -202.777 -13773.7 GPRESSURE: 3581400 775.824 202.327 123.059 23.7497 -15.4011 -263.564 86.1305 27.5197 -1440.8 PRESSAVG: 3581400 805.652 -31.5702 58.0557 -31.5702 322.126 -26.1324 60.7629 -42.4604 -1187.8 GPRESSAVG: 3581400 810.371 -31.078 68.1607 -45.0426 308.784 -34.5593 56.8335 -28.9478 -1185.25 ENERGY: 3581400 6392.4148 12438.4026 4999.2448 241.1903 -113451.6704 1144.0601 1.9021 0.0000 35078.3621 -53156.0936 307.3348 -88234.4556 -52965.5795 309.6005 -12656.6493 -226.7930 456835.6048 -20.0084 -22.0325 SMD 3581500 -17.3249 -9.08623 -29.3919 0 0 -72.6098 PRESSURE: 3581500 -11569.9 -61.3699 139.474 -61.3699 -12945.1 -241.098 135.856 -245.479 -13542.7 GPRESSURE: 3581500 580.695 -14.671 -56.4187 -23.7277 -287.549 -192.571 250.461 -91.4221 -1679.12 PRESSAVG: 3581500 922.277 -92.7555 -63.4156 -92.7555 283.879 -30.7897 -67.7019 -38.4796 -1147.46 GPRESSAVG: 3581500 913.382 -100.303 -69.5213 -93.8352 293.743 -14.419 -60.2666 -49.4918 -1147.79 ENERGY: 3581500 6401.1304 12115.4553 5018.8263 250.3665 -113254.9480 1053.4786 1.8862 0.0000 35333.2334 -53080.5714 309.5678 -88413.8047 -52889.6944 308.7439 -12685.9168 -461.9922 456653.4756 19.5643 19.7778 SMD 3581600 -17.4352 -9.01526 -29.0637 0 0 -95.488 PRESSURE: 3581600 -10973.8 498.398 163.52 498.398 -12131.1 20.0796 149.38 13.9536 -12557 GPRESSURE: 3581600 1174.57 278.194 158.993 197.062 498.76 -15.7318 101.318 -53.6864 -812.015 PRESSAVG: 3581600 844.911 -24.153 130.828 -24.153 215.235 -70.9814 125.236 -75.5494 -1055.49 GPRESSAVG: 3581600 836.587 -8.89936 132.043 -17.1452 212.259 -79.3273 111.75 -75.7275 -1056.27 ENERGY: 3581600 6387.0265 12247.4630 4964.4628 224.4418 -113562.3430 1258.6844 3.2310 0.0000 35379.8268 -53097.2068 309.9760 -88477.0336 -52910.8740 309.2391 -11887.3157 287.1068 455426.7922 1.5513 -2.4735 SMD 3581700 -18.0029 -8.6933 -29.243 0 0 -83.0972 PRESSURE: 3581700 -10487.1 357.371 129.566 357.371 -11851.7 5.6351 116.259 5.50011 -13147.7 GPRESSURE: 3581700 1263.76 350.017 125.143 221.782 672.695 56.1239 18.6871 79.2161 -1092.63 PRESSAVG: 3581700 852.521 10.1449 11.8489 10.1449 286.778 -16.9099 -4.17341 -20.8988 -1206.71 GPRESSAVG: 3581700 863.489 2.85189 15.4856 16.0601 282.824 -21.7941 7.03483 -18.064 -1211.18 ENERGY: 3581700 6351.9186 12332.9724 4989.8469 248.9824 -113675.1132 1400.6667 2.7778 0.0000 35349.9662 -52997.9823 309.7144 -88347.9485 -52812.8496 310.5768 -11828.8341 281.2753 455697.7240 -22.4693 -21.6221 SMD 3581800 -17.8233 -8.52335 -29.2518 0 0 -82.5516 PRESSURE: 3581800 -11383.8 -83.6588 66.847 -83.6588 -12259.4 8.77928 63.2119 21.643 -13776.8 GPRESSURE: 3581800 647.474 -208.191 146.724 -24.2179 -104.446 -25.0709 71.766 144.009 -1587.73 PRESSAVG: 3581800 893.162 49.7021 20.0143 49.7021 317.328 -17.4751 9.29737 -11.0106 -1265.48 GPRESSAVG: 3581800 889.778 53.9083 26.8421 47.2172 313.528 -12.6723 1.94018 -14.4797 -1263.99 ENERGY: 3581800 6431.7180 12207.9541 4986.9359 238.1879 -113302.1427 1165.8619 3.8827 0.0000 35362.0699 -52905.5324 309.8205 -88267.6022 -52719.7584 310.0598 -12473.3018 -348.2343 457210.7854 -18.3283 -20.2291 SMD 3581900 -17.5754 -8.52199 -29.4156 0 0 -71.2423 PRESSURE: 3581900 -11225 -285.748 -103.019 -285.748 -12242.4 142.701 -111.951 148.306 -13999.3 GPRESSURE: 3581900 344.267 -135.991 -145.373 -125.258 76.9174 -64.6111 -45.2919 -84.9516 -1640.45 PRESSAVG: 3581900 823.83 -16.8428 -27.7256 -16.8428 364.149 -21.7743 -34.7953 -12.7291 -1082.37 GPRESSAVG: 3581900 825.609 -24.9288 -32.7149 -20.4054 373.196 -21.4257 -35.915 -15.7571 -1082.94 ENERGY: 3581900 6467.2842 12333.1715 5054.0777 244.6057 -113395.6983 1170.8002 3.1761 0.0000 35250.3626 -52872.2202 308.8418 -88122.5829 -52686.9012 309.8195 -12488.9005 -406.4212 456748.2982 35.2023 38.6202 SMD 3582000 -17.5437 -8.52576 -29.4372 0 0 -69.8128 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3582000 -10770.4 -115.395 187.067 -115.395 -11823 218.929 169.142 220.22 -12855.5 GPRESSURE: 3582000 1047.66 -161.006 95.9263 -81.6203 530.307 82.5195 129.023 84.457 -786.063 PRESSAVG: 3582000 825.15 -40.0574 -113.059 -40.0574 262.47 -54.5352 -126.917 -51.1552 -1134.82 GPRESSAVG: 3582000 829.868 -34.8247 -119.345 -51.4926 259.677 -50.3404 -106.448 -50.8565 -1138.65 TIMING: 3582000 CPU: 83370.4, 0.0235057/step Wall: 83370.4, 0.0235057/step, 15.788 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3582000 6375.0433 12227.2969 4993.1533 244.7478 -113331.2623 1257.1677 3.0800 0.0000 35276.1545 -52954.6188 309.0677 -88230.7733 -52767.3544 309.7306 -11816.2943 263.9681 456493.6003 -15.7347 -16.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3582000 WRITING COORDINATES TO DCD FILE AT STEP 3582000 WRITING COORDINATES TO RESTART FILE AT STEP 3582000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3582000 FINISHED WRITING RESTART VELOCITIES SMD 3582100 -17.2705 -8.90688 -29.3583 0 0 -75.3608 PRESSURE: 3582100 -11296.4 270.096 -28.5691 270.096 -11947.4 20.8931 -49.8877 33.6246 -13897.8 GPRESSURE: 3582100 749.036 149.971 -65.9684 163.644 350.657 98.88 -53.0881 -6.88446 -1509.08 PRESSAVG: 3582100 817.602 42.5516 -96.8843 42.5516 319.029 51.1249 -120.233 58.4448 -1220.45 GPRESSAVG: 3582100 806.453 36.5655 -81.4503 43.727 324.612 61.9479 -144.565 48.4557 -1211.87 ENERGY: 3582100 6432.2412 12283.2189 4998.6133 246.8177 -113627.7952 1406.5596 2.6930 0.0000 35266.6253 -52991.0262 308.9842 -88257.6515 -52798.7092 309.2840 -12380.5239 -136.4608 456960.6325 -27.9396 -26.9349 SMD 3582200 -16.9954 -9.24388 -29.3508 0 0 -75.9529 PRESSURE: 3582200 -11037.8 -72.9843 162.984 -72.9843 -11925.2 319.712 151.019 321.861 -13173.1 GPRESSURE: 3582200 1076.6 -76.244 -45.0527 -191.295 420.536 180.066 2.88019 318.611 -803.543 PRESSAVG: 3582200 903.141 -62.8294 31.3871 -62.8294 301.553 56.0654 16.3652 62.8646 -1240.47 GPRESSAVG: 3582200 909.471 -63.7802 15.5059 -50.0674 303.04 41.5693 30.424 68.7879 -1236.39 ENERGY: 3582200 6491.6163 12186.1746 5001.9708 257.0910 -113603.6616 1426.4147 3.6630 0.0000 35308.7366 -52927.9947 309.3532 -88236.7313 -52739.8079 309.3313 -12045.3529 231.1976 456730.3366 -11.9246 -7.9590 SMD 3582300 -17.1199 -9.02442 -29.4084 0 0 -72.0238 PRESSURE: 3582300 -11511.2 -391.102 276.456 -391.102 -11933.4 113.335 258.94 122.61 -13814.8 GPRESSURE: 3582300 502.364 -26.733 160.274 25.3327 -3.28898 -0.234877 174.867 33.4043 -1663.92 PRESSAVG: 3582300 920.063 -91.2129 99.8053 -91.2129 369.177 108.572 85.4772 115.273 -1224.35 GPRESSAVG: 3582300 917.314 -78.671 98.831 -91.9891 356.397 108.458 75.3352 123.455 -1223.42 ENERGY: 3582300 6468.2395 12324.7473 4968.3572 256.3861 -113380.8789 1180.5988 2.3109 0.0000 35235.4276 -52944.8115 308.7109 -88180.2390 -52760.4380 309.6827 -12419.7890 -388.2803 457095.6866 21.6307 16.7633 SMD 3582400 -17.4237 -8.81921 -29.6243 0 0 -57.0931 PRESSURE: 3582400 -10761.3 -620.518 322.339 -620.518 -11719.1 193.646 303.478 197.388 -13385.1 GPRESSURE: 3582400 1325.05 -245.984 229.429 -344.556 582.04 117.88 267.884 1.79644 -1096.4 PRESSAVG: 3582400 905.34 -88.8165 72.8815 -88.8165 336.328 78.2424 54.0616 88.0175 -1239.32 GPRESSAVG: 3582400 904.34 -93.2116 78.0776 -83.5745 344.9 75.859 65.193 90.4265 -1247.28 ENERGY: 3582400 6471.7908 12177.2639 4975.0413 241.5647 -113613.3666 1426.6917 1.0524 0.0000 35374.2884 -52945.6734 309.9275 -88319.9618 -52764.4503 309.6229 -11955.1431 270.2305 456890.5075 0.7824 0.6547 SMD 3582500 -17.5613 -8.73471 -29.7971 0 0 -45.1564 PRESSURE: 3582500 -12134 -391.245 -126.295 -391.245 -12721 -18.4043 -144.143 -26.1559 -13989.5 GPRESSURE: 3582500 25.7639 -91.5115 -72.6872 69.4045 -537.522 -3.09435 -185.934 3.27219 -1914.11 PRESSAVG: 3582500 813.691 -133.919 34.2191 -133.919 280.227 -23.5835 10.9791 -24.1421 -1080.56 GPRESSAVG: 3582500 818.097 -138.084 36.496 -136.063 289.82 -20.9579 15.8079 -30.3108 -1083.96 ENERGY: 3582500 6484.9408 12336.3130 5047.1734 253.0571 -113196.0488 997.1919 0.8451 0.0000 35106.2451 -52970.2824 307.5791 -88076.5275 -52778.3161 309.5123 -12948.1644 -808.6229 459881.5469 4.4531 7.9856 SMD 3582600 -17.62 -8.34796 -29.3238 0 0 -78.1108 PRESSURE: 3582600 -11861.1 50.284 -59.4504 50.284 -12349.9 -153.692 -65.3667 -158.595 -13516 GPRESSURE: 3582600 661.202 382.59 217.898 286.523 -17.9624 -119.866 -0.0833998 -7.82215 -1239.09 PRESSAVG: 3582600 827.609 -68.7833 33.8838 -68.7833 289.865 3.84666 21.5919 -2.95978 -1135.38 GPRESSAVG: 3582600 829.982 -65.9702 33.6938 -82.672 280.007 1.41957 13.8026 -4.61199 -1138.77 ENERGY: 3582600 6524.6336 12144.2460 4970.2850 226.5234 -113811.9563 1654.5865 0.8692 0.0000 35318.5826 -52972.2300 309.4395 -88290.8125 -52792.6310 309.4106 -12575.6578 -198.6183 457598.0986 -5.9693 -9.5948 SMD 3582700 -17.8308 -8.38015 -29.1193 0 0 -92.3883 PRESSURE: 3582700 -11183.1 -93.5697 -150.047 -93.5697 -11600.3 125.668 -143.208 112.799 -13463.2 GPRESSURE: 3582700 963.412 -54.2633 -65.5381 12.628 612.883 117.21 151.528 118.414 -1098.67 PRESSAVG: 3582700 853.79 -93.4357 102.475 -93.4357 385.201 -4.99376 108.299 -12.7228 -1246.8 GPRESSAVG: 3582700 843.924 -97.0688 96.8599 -88.3965 375.828 5.4453 93.9561 -7.78604 -1240.9 ENERGY: 3582700 6465.0977 12225.2468 4943.3022 248.4751 -113483.5986 1435.1169 1.4302 0.0000 35135.9393 -53028.9903 307.8392 -88164.9296 -52842.8519 308.7218 -12082.1874 159.2077 457972.5874 -2.6037 -7.0509 SMD 3582800 -17.8965 -8.47863 -29.3337 0 0 -77.5564 PRESSURE: 3582800 -11718.5 -67.3023 28.6843 -67.3023 -11617.5 -16.1175 30.1815 -29.827 -13426.7 GPRESSURE: 3582800 428.246 -176.567 146.941 -291.509 546.527 -80.7093 296.481 -136.799 -1303.7 PRESSAVG: 3582800 836.63 -87.2544 137.432 -87.2544 386.962 67.0713 145.569 52.1859 -1298.91 GPRESSAVG: 3582800 835.628 -84.7863 141.452 -93.3817 396.56 51.1606 162.127 52.1294 -1299.9 ENERGY: 3582800 6464.9836 12320.9692 5029.8032 260.5126 -113475.1513 1257.7517 2.9571 0.0000 35218.2040 -52919.9698 308.5600 -88138.1739 -52733.7364 309.3909 -12254.2472 -109.6410 456713.2472 -25.1046 -22.5722 SMD 3582900 -17.7705 -8.56379 -28.992 0 0 -101.369 PRESSURE: 3582900 -10963.6 -236.151 -168.664 -236.151 -11533.9 433.712 -169.784 414.033 -13325 GPRESSURE: 3582900 1201.77 -439.8 95.196 -451.737 545.768 140.083 180.017 -10.3391 -1127.54 PRESSAVG: 3582900 850.822 -57.5019 103.73 -57.5019 397.515 19.2027 103.941 -1.65378 -1232.34 GPRESSAVG: 3582900 855.263 -51.059 102.27 -56.7121 396.433 18.16 98.6695 -2.4052 -1241.75 ENERGY: 3582900 6506.0805 12427.4407 5027.3655 236.2287 -113747.3532 1471.8621 2.6887 0.0000 35165.2433 -52910.4438 308.0960 -88075.6871 -52730.4613 310.8263 -11940.8311 206.6657 455572.4990 5.3332 3.3145 SMD 3583000 -16.9561 -8.64286 -29.1782 0 0 -88.5032 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3583000 -11347.3 98.7492 117.663 98.7492 -11573.8 294.763 110.322 264.551 -12970.1 GPRESSURE: 3583000 686.47 -78.7424 160.64 -244.433 422.393 154.713 92.2357 112.78 -899.947 PRESSAVG: 3583000 850.842 -108.589 94.1042 -108.589 394.619 44.1485 88.086 22.9904 -1139.72 GPRESSAVG: 3583000 852.818 -122.067 85.8481 -94.4304 398.861 54.1748 82.4697 25.8438 -1134.74 TIMING: 3583000 CPU: 83393.7, 0.0233918/step Wall: 83393.7, 0.0233918/step, 15.705 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3583000 6454.7031 12347.1174 5040.2686 249.8447 -113391.5461 1100.7300 3.0730 0.0000 35282.0468 -52913.7625 309.1194 -88195.8093 -52727.3800 309.8859 -11963.7423 69.6388 456623.7456 35.2459 38.9805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3583000 WRITING COORDINATES TO DCD FILE AT STEP 3583000 WRITING COORDINATES TO RESTART FILE AT STEP 3583000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3583000 FINISHED WRITING RESTART VELOCITIES SMD 3583100 -17.3519 -8.61319 -29.2841 0 0 -81.2144 PRESSURE: 3583100 -11083.2 -283.879 452.359 -283.879 -11151 314.804 433.723 289.029 -13413.7 GPRESSURE: 3583100 872.69 -278.727 134.22 -155.225 678.105 151.194 33.3481 218.897 -1423.36 PRESSAVG: 3583100 757.808 -20.8162 100.854 -20.8162 404.358 100.521 89.6438 73.5288 -1210.12 GPRESSAVG: 3583100 755.754 -9.2711 98.2911 -27.9843 390.187 99.1566 96.4564 69.0424 -1204.5 ENERGY: 3583100 6446.7228 12236.9843 5077.4016 249.3588 -113456.5511 1224.9924 3.6927 0.0000 35267.7967 -52949.6018 308.9945 -88217.3986 -52767.6423 309.4882 -11882.6224 42.4777 455863.2829 -15.9843 -19.5209 SMD 3583200 -17.5416 -8.51056 -29.3278 0 0 -78.2493 PRESSURE: 3583200 -11076.4 -208.522 132.332 -208.522 -11931.1 348.893 127.372 323.763 -13490.1 GPRESSURE: 3583200 1031.34 -56.6427 217.909 -118.451 291.481 346.575 174.463 325.853 -1069.28 PRESSAVG: 3583200 805.114 -180.782 45.3422 -180.782 466.736 69.4732 35.5435 39.8787 -1230.86 GPRESSAVG: 3583200 800.22 -189.621 52.9048 -167.082 480.2 68.862 34.5297 45.92 -1228.07 ENERGY: 3583200 6367.0248 12312.9168 5055.2029 263.7257 -113515.6090 1127.5215 2.4925 0.0000 35395.1928 -52991.5320 310.1107 -88386.7249 -52794.5849 309.6631 -12165.8779 84.5138 455241.9825 13.6641 17.4508 SMD 3583300 -17.1793 -8.405 -28.8242 0 0 -113.305 PRESSURE: 3583300 -11820.2 -100.319 336.497 -100.319 -11758.1 189.924 333.29 151.359 -14166.4 GPRESSURE: 3583300 577.386 -228.617 262.565 -124.81 188.462 281.855 148.35 244.396 -1838.18 PRESSAVG: 3583300 717.67 -8.28267 18.4967 -8.28267 487.999 134.546 11.843 103.513 -1311.1 GPRESSAVG: 3583300 732.178 -4.83198 16.7044 -19.3085 486.875 132.839 11.9859 106.33 -1318.81 ENERGY: 3583300 6433.8784 12283.8005 5032.6009 255.8415 -113117.5378 1024.8731 3.8912 0.0000 35018.0528 -53064.5993 306.8064 -88082.6522 -52874.5613 309.0896 -12581.5602 -357.4446 455832.0119 -35.1437 -33.2533 SMD 3583400 -17.0924 -8.59771 -28.9706 0 0 -103.205 PRESSURE: 3583400 -11644.2 -197.482 513.889 -197.482 -12064.4 165.547 488.67 143.5 -13142.2 GPRESSURE: 3583400 848.014 -78.4874 147.34 -116.704 307.725 24.5058 136.362 133.329 -972.656 PRESSAVG: 3583400 762.688 -40.1842 112.058 -40.1842 474.425 19.4985 95.8848 -8.75441 -1178.05 GPRESSAVG: 3583400 741.97 -36.2212 117.895 -42.3841 472.089 13.9598 85.0556 -10.6504 -1168.59 ENERGY: 3583400 6469.3725 12236.8783 5043.7172 254.4697 -113220.9792 1147.0385 2.7423 0.0000 34993.2306 -53073.5301 306.5889 -88066.7607 -52890.8270 308.6825 -12283.5721 61.0278 456178.7557 19.6864 15.1547 SMD 3583500 -17.2466 -9.05768 -28.906 0 0 -107.764 PRESSURE: 3583500 -11775.6 -192.284 247.182 -192.284 -12304.9 164.373 232.863 147.967 -13821.3 GPRESSURE: 3583500 672.947 -162.169 92.3119 -84.9857 45.7833 69.5801 176.046 -12.0243 -1462.65 PRESSAVG: 3583500 768.958 -93.4561 21.6425 -93.4561 368.075 148.071 4.35539 130.838 -1111.84 GPRESSAVG: 3583500 775.122 -97.067 22.0722 -91.3597 365.198 159.932 11.5871 129.168 -1112.91 ENERGY: 3583500 6540.3236 12322.8319 5006.1665 247.2346 -113593.3864 1308.2650 2.1837 0.0000 35137.7402 -53028.6410 307.8550 -88166.3812 -52849.6437 308.7506 -12633.9227 -247.9737 456609.4227 8.3981 9.1353 SMD 3583600 -17.309 -9.01686 -29.4382 0 0 -70.8542 PRESSURE: 3583600 -11618.7 -372.986 350.798 -372.986 -11784.7 495.575 348.57 477.342 -12939.9 GPRESSURE: 3583600 574.117 -388.368 239.983 -132.597 460.782 277.657 439.741 117.705 -723.64 PRESSAVG: 3583600 723.476 -116.769 35.6385 -116.769 392.496 90.8284 29.1676 74.599 -1208.17 GPRESSAVG: 3583600 732.677 -114.397 33.9226 -116.739 388.825 94.1624 29.0153 66.5 -1211.69 ENERGY: 3583600 6475.8636 12215.6607 4967.9256 239.9531 -113517.9978 1288.5659 2.3034 0.0000 35241.4544 -53086.2711 308.7637 -88327.7255 -52902.4998 308.8324 -12114.4381 103.7529 455533.0622 -30.7313 -30.0622 SMD 3583700 -17.6288 -8.84771 -29.5004 0 0 -66.6038 PRESSURE: 3583700 -11373.5 -443.046 -224.348 -443.046 -12415.4 167.508 -225.567 154.227 -12751.2 GPRESSURE: 3583700 671.086 -126.876 -53.0354 -168.645 -155.406 95.6384 -100.757 76.1139 -717.618 PRESSAVG: 3583700 723.015 -112.238 12.6048 -112.238 400.975 137.494 9.75447 123.307 -1084.15 GPRESSAVG: 3583700 719.178 -107.778 9.22548 -115.208 400.354 128.503 13.8158 131.319 -1086.45 ENERGY: 3583700 6456.1594 12292.7356 4981.5430 274.9355 -113309.9575 1106.1703 1.2158 0.0000 35186.8933 -53010.3045 308.2857 -88197.1978 -52820.2483 308.5889 -12180.0330 -67.3125 455653.3711 13.2790 11.0267 SMD 3583800 -17.7127 -9.17235 -29.3828 0 0 -74.8427 PRESSURE: 3583800 -11354.1 -349.982 35.8016 -349.982 -12299.4 322.585 37.3964 312.969 -13680.5 GPRESSURE: 3583800 585.622 -350.391 -18.0753 -216.614 -29.3507 182.646 123.001 328.091 -1544.69 PRESSAVG: 3583800 724.183 -88.7923 39.0735 -88.7923 345.138 150.781 38.4507 137.497 -1077.58 GPRESSAVG: 3583800 715.066 -95.5579 51.6623 -94.2991 358.059 167.218 37.2425 139.549 -1081.03 ENERGY: 3583800 6432.0354 12246.7193 5018.8385 256.6095 -113332.9554 1136.9164 1.5297 0.0000 35197.7138 -53042.5929 308.3805 -88240.3066 -52850.4731 309.5376 -12444.6482 -329.4740 456337.1132 -2.7534 -2.6340 SMD 3583900 -17.7873 -8.53436 -29.0037 0 0 -101.254 PRESSURE: 3583900 -10583.8 -514.77 95.8617 -514.77 -11332.6 406.106 93.2454 390.969 -12796.6 GPRESSURE: 3583900 1312.87 -159.404 150.623 -113.421 739.118 134.732 -118.607 288.429 -671.346 PRESSAVG: 3583900 782.761 -168.85 40.8942 -168.85 404.775 223.641 36.4193 209.896 -1201.13 GPRESSAVG: 3583900 784.849 -177.584 29.0294 -151.004 400.17 212.712 38.7248 203.77 -1199 ENERGY: 3583900 6453.6572 12260.0054 5034.1300 254.7105 -113488.3213 1273.9018 1.8217 0.0000 35227.0668 -52983.0279 308.6377 -88210.0947 -52795.9044 309.1198 -11570.9697 460.2152 455722.4538 -4.5325 -4.6605 SMD 3584000 -17.9793 -8.71409 -29.3126 0 0 -79.8615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3584000 -11544.2 -133.867 -365.157 -133.867 -11948.9 516.406 -369.865 500.768 -13676.2 GPRESSURE: 3584000 831.66 22.8354 -107.125 111.092 322.767 320.273 -158.7 167.737 -1383.71 PRESSAVG: 3584000 698.446 -104.076 -56.6573 -104.076 372.114 180.91 -56.2248 162.268 -1142.3 GPRESSAVG: 3584000 709.421 -89.9054 -49.9003 -120.612 362.852 168.519 -58.4021 163.672 -1140.65 TIMING: 3584000 CPU: 83417.1, 0.0233269/step Wall: 83417.1, 0.0233269/step, 15.6549 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3584000 6470.3206 12266.1758 5057.2463 227.8822 -113595.0695 1228.8006 1.1213 0.0000 35365.6536 -52977.8691 309.8519 -88343.5227 -52796.5782 309.7754 -12389.7849 -76.4290 456085.4642 -23.9148 -22.7916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3584000 WRITING COORDINATES TO DCD FILE AT STEP 3584000 WRITING COORDINATES TO RESTART FILE AT STEP 3584000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3584000 FINISHED WRITING RESTART VELOCITIES SMD 3584100 -17.8859 -8.84329 -29.19 0 0 -88.4483 PRESSURE: 3584100 -11595.6 -100.109 86.3217 -100.109 -11978.9 -45.9575 98.0855 -65.6249 -13404.8 GPRESSURE: 3584100 373.42 -153.163 142.727 -151.272 105.483 95.7624 196.672 -67.5328 -1263.9 PRESSAVG: 3584100 681.807 -90.4813 -2.99323 -90.4813 502.877 200.364 -0.480458 182.454 -1184.54 GPRESSAVG: 3584100 682.728 -92.1995 -5.1351 -89.6347 502.762 214.022 16.6008 173.999 -1184.07 ENERGY: 3584100 6475.3210 12259.4928 5042.0754 243.3644 -113219.3568 856.9260 1.6200 0.0000 35298.6711 -53041.8861 309.2650 -88340.5572 -52852.4207 309.0629 -12326.4618 -261.6658 456886.5877 0.0480 0.4727 SMD 3584200 -18.1714 -9.16003 -29.6815 0 0 -54.3639 PRESSURE: 3584200 -10682 -233.538 -116.214 -233.538 -11318.4 -89.2421 -105.664 -108.06 -12980.8 GPRESSURE: 3584200 1075.77 -113.331 -78.2459 43.1231 550.716 -123.486 -252.008 11.7818 -927.38 PRESSAVG: 3584200 692.983 -67.9299 -32.8017 -67.9299 398.251 136.269 -21.0543 115.897 -1099.15 GPRESSAVG: 3584200 690.919 -79.978 -32.5612 -68.1949 407.218 135.26 -30.642 126.706 -1100.66 ENERGY: 3584200 6441.0913 12371.1161 5060.1367 254.0561 -113595.8193 1293.0015 1.2252 0.0000 35213.2934 -52961.8990 308.5170 -88175.1924 -52776.9648 309.4319 -11660.3864 233.0359 455937.2267 -2.6382 -0.8415 LDB: ============= START OF LOAD BALANCING ============== 83466.2 LDB: ============== END OF LOAD BALANCING =============== 83466.2 SMD 3584300 -18.078 -9.82877 -29.424 0 0 -72.3289 PRESSURE: 3584300 -11469 176.603 65.1687 176.603 -11284.3 40.2597 79.5729 23.8722 -13327.3 GPRESSURE: 3584300 803.88 100.945 128.448 76.2463 973.033 -102.538 48.1693 -118.655 -982.537 PRESSAVG: 3584300 721.478 -70.7569 47.9203 -70.7569 483.362 137.038 65.0293 118.479 -1175.05 GPRESSAVG: 3584300 718.02 -62.6878 46.002 -69.8179 481.836 124.374 55.3774 126.508 -1164.9 ENERGY: 3584300 6443.1514 12260.2520 5047.8174 264.9952 -113635.0249 1339.1255 1.2380 0.0000 35403.1759 -52875.2695 310.1806 -88278.4454 -52684.2929 310.4165 -12026.8507 264.7917 455506.1704 9.9296 11.6527 LDB: ============= START OF LOAD BALANCING ============== 83468.5 LDB: TIME 83468.5 LOAD: AVG 1.54743 MAX 1.58501 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2656 LDB: TIME 83468.5 LOAD: AVG 1.54743 MAX 1.58501 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2656 LDB: ============== END OF LOAD BALANCING =============== 83468.5 SMD 3584400 -17.6732 -9.11903 -29.5796 0 0 -61.5878 PRESSURE: 3584400 -11922.1 -163.024 -222.745 -163.024 -11533.1 -300.925 -214.714 -317.176 -13182.8 GPRESSURE: 3584400 501.724 91.5326 -61.0548 15.9375 719.162 -183.647 -36.0994 -371.494 -1055.65 PRESSAVG: 3584400 636.527 -37.5498 -28.1419 -37.5498 505.134 -8.12111 -21.3038 -22.5784 -1196.74 GPRESSAVG: 3584400 642.578 -31.2293 -28.4066 -36.6996 505.673 -2.62908 -37.2138 -37.3439 -1211.46 ENERGY: 3584400 6379.5895 12263.7013 5066.8004 246.4762 -113666.7686 1310.1400 1.1386 0.0000 35464.6763 -52934.2463 310.7194 -88398.9226 -52740.6955 309.7486 -12212.6417 55.0778 455237.8806 -18.3584 -21.0683 SMD 3584500 -17.5901 -9.48183 -29.2404 0 0 -85.2202 PRESSURE: 3584500 -11808.7 -450.982 -135.214 -450.982 -12344.1 -383.523 -131.48 -398.926 -13881.5 GPRESSURE: 3584500 598.067 -332.892 -119.737 -191.568 -150.967 -352.776 40.8637 -161.372 -1389.4 PRESSAVG: 3584500 755.299 -113.617 -81.634 -113.617 432.719 1.26184 -71.2477 -16.0399 -1173.65 GPRESSAVG: 3584500 752.123 -117.36 -83.4399 -112.802 431.207 0.246103 -43.068 -7.84612 -1173.71 ENERGY: 3584500 6491.5399 12326.0194 5048.3334 255.7467 -113717.3220 1274.1065 1.6361 0.0000 35510.2281 -52809.7120 311.1185 -88319.9401 -52620.2825 311.1909 -12678.1056 -314.1007 456068.2502 4.7884 3.2077 SMD 3584600 -17.8046 -9.34413 -29.713 0 0 -52.454 PRESSURE: 3584600 -11425.4 -143.828 50.2158 -143.828 -12090.6 -266.221 60.4996 -273.996 -13148.8 GPRESSURE: 3584600 903.409 -184.617 -28.3747 -318.66 383.775 -151.273 11.8198 -228.143 -713.262 PRESSAVG: 3584600 776.648 -102.095 -30.0194 -102.095 363.362 -43.927 -24.9208 -52.307 -1186.57 GPRESSAVG: 3584600 774.552 -101.553 -24.2149 -100.779 362.255 -36.9329 -38.4723 -54.0326 -1188.47 ENERGY: 3584600 6482.8924 12398.1308 5051.2605 276.2593 -113542.5172 1320.7664 0.9006 0.0000 35218.2794 -52794.0278 308.5607 -88012.3072 -52603.8644 310.9311 -12221.6309 191.3078 456109.4058 -15.5199 -17.2194 SMD 3584700 -18.077 -8.9691 -29.2962 0 0 -81.4874 PRESSURE: 3584700 -11371.6 -571.059 -69.0164 -571.059 -11859.3 113.149 -46.6757 102.701 -13518.4 GPRESSURE: 3584700 654.033 -334.711 -189.735 -502.259 214.264 8.25754 -176.098 -25.729 -1415.48 PRESSAVG: 3584700 674.016 -93.8728 15.0217 -93.8728 376.46 73.1034 33.1739 64.309 -1135.52 GPRESSAVG: 3584700 675.84 -103.614 11.6769 -93.5561 369.344 62.779 39.9741 67.8185 -1133.79 ENERGY: 3584700 6509.5771 12335.7371 5023.3047 239.1271 -112942.3532 982.1432 1.0023 0.0000 35013.1479 -52838.3138 306.7634 -87851.4617 -52651.5780 309.4332 -12249.7667 -182.3927 456601.7263 -28.3482 -29.5348 SMD 3584800 -17.7126 -8.94883 -29.656 0 0 -56.5534 PRESSURE: 3584800 -11548.5 210.046 283.801 210.046 -11555.2 87.276 306.288 80.337 -12988 GPRESSURE: 3584800 574.776 213.977 153.332 49.2558 420.426 79.1218 241.724 -297.464 -959.506 PRESSAVG: 3584800 717.688 -141.898 76.2516 -141.898 433.564 126.828 97.7063 117.956 -1178.2 GPRESSAVG: 3584800 708.49 -140.351 64.2356 -133.187 445.771 127.434 93.6962 111.744 -1174.18 ENERGY: 3584800 6421.4649 12425.0506 5067.0815 257.6401 -113466.4993 1005.4694 0.9738 0.0000 35404.1053 -52884.7138 310.1888 -88288.8190 -52698.3225 309.6837 -12030.5469 11.8985 455747.1779 -8.9825 -6.6390 SMD 3584900 -17.2447 -9.46578 -30.1288 0 0 -23.7767 PRESSURE: 3584900 -11705.1 -111.461 219.688 -111.461 -11897 -132.92 248.944 -142.638 -13141.8 GPRESSURE: 3584900 534.714 -241.021 26.3345 -132.612 407.172 -52.9333 176.555 -81.1223 -1029.84 PRESSAVG: 3584900 692.851 -0.115768 72.6166 -0.115768 514.546 -72.7106 99.5663 -80.6192 -1258.11 GPRESSAVG: 3584900 694.458 2.27233 81.656 -5.94312 516.612 -67.429 92.0039 -75.0026 -1251.99 ENERGY: 3584900 6551.7661 12359.4921 4987.9419 255.5454 -113352.4391 1033.1585 1.3690 0.0000 35289.0556 -52874.1106 309.1808 -88163.1661 -52698.2362 310.0027 -12247.9619 -29.3165 455348.4646 -16.9037 -13.6409 SMD 3585000 -17.354 -9.47876 -30.5927 0 -0 8.38803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3585000 -11786.3 -19.6161 -7.04002 -19.6161 -11119.5 -162.045 16.0899 -182.435 -13143.6 GPRESSURE: 3585000 800.45 -121.735 -52.5792 -268.764 1142.36 -110.828 103.76 -322.872 -1051.87 PRESSAVG: 3585000 636.599 -76.7876 11.7559 -76.7876 511.623 -14.2317 37.4227 -27.6949 -1123.89 GPRESSAVG: 3585000 654.761 -69.6845 5.82707 -85.8932 501.986 -2.86916 44.9575 -34.7783 -1122.11 TIMING: 3585000 CPU: 83440.6, 0.0234875/step Wall: 83440.6, 0.0234875/step, 15.7562 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3585000 6357.1740 12339.4847 5087.4352 257.2245 -113622.0755 1214.7925 1.8859 0.0000 35336.1493 -53027.9294 309.5934 -88364.0788 -52839.8946 310.0780 -12016.4450 296.9824 454282.7156 8.1117 11.5456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3585000 WRITING COORDINATES TO DCD FILE AT STEP 3585000 WRITING COORDINATES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART VELOCITIES SMD 3585100 -17.4885 -9.41397 -30.0733 0 0 -27.7691 PRESSURE: 3585100 -11446.5 160.513 190.502 160.513 -11670.4 -136.396 210.289 -153.558 -13187.4 GPRESSURE: 3585100 1045.57 449.175 91.5423 289.711 626.924 -280.851 152.612 -292.758 -981.593 PRESSAVG: 3585100 588.664 60.6855 7.7648 60.6855 466.289 -14.6792 31.4264 -34.9984 -1154.4 GPRESSAVG: 3585100 573.188 49.6987 16.5248 61.4232 474.377 -21.2854 36.819 -32.0865 -1158.7 ENERGY: 3585100 6476.8630 12301.0101 5034.3141 261.9417 -113456.6620 1160.6789 0.9862 0.0000 35144.0602 -53076.8077 307.9104 -88220.8679 -52896.2497 308.9424 -12101.4241 230.2985 453241.7022 -33.1489 -37.0443 SMD 3585200 -17.9087 -9.42015 -29.953 0 0 -36.1987 PRESSURE: 3585200 -11793.8 444.58 -425.833 444.58 -12560.7 117.982 -408.884 104.317 -14074.6 GPRESSURE: 3585200 347.98 334.429 -345.374 253.203 -287.633 35.5145 -255.789 34.1023 -1969.11 PRESSAVG: 3585200 731.477 84.5247 -79.7017 84.5247 578.621 -100.383 -61.3116 -114.71 -1352.67 GPRESSAVG: 3585200 733.966 88.1359 -82.5081 95.932 572.062 -102.168 -59.0984 -112.547 -1356.46 ENERGY: 3585200 6500.4319 12295.6770 4992.4806 238.5500 -113336.8696 928.8959 0.8957 0.0000 35357.5198 -53022.4186 309.7806 -88379.9385 -52842.2028 308.9532 -12809.7081 -636.2534 454412.7584 -14.1895 -16.8108 SMD 3585300 -17.7547 -9.52358 -29.2659 0 0 -84.005 PRESSURE: 3585300 -11272.7 275.214 107.51 275.214 -11794.8 -59.1617 129.235 -71.327 -12866.2 GPRESSURE: 3585300 842.214 59.3253 269.981 -29.5792 433.516 3.60365 201.604 -43.0191 -868.042 PRESSAVG: 3585300 609.535 191.613 -100.552 191.613 470.022 -33.9293 -80.8121 -47.3019 -1004.43 GPRESSAVG: 3585300 605.037 192.569 -98.3365 171.667 472.555 -41.3063 -80.2612 -54.3039 -1006.56 ENERGY: 3585300 6438.5963 12323.1659 5009.5813 245.0379 -113482.4323 1211.8869 0.9309 0.0000 35118.6103 -53134.6228 307.6874 -88253.2331 -52950.8156 309.2242 -11977.9050 135.8960 454229.3916 25.0418 23.6780 SMD 3585400 -17.9051 -8.87593 -29.5042 0 0 -67.517 PRESSURE: 3585400 -11068.6 219.904 36.9544 219.904 -11763 123.932 46.6979 117.434 -12742.3 GPRESSURE: 3585400 1258.25 210.985 0.959235 134.583 319.156 73.2699 40.0459 228.107 -962.979 PRESSAVG: 3585400 751.814 80.3597 -59.0229 80.3597 378.162 -17.7958 -41.4852 -28.1021 -1194.79 GPRESSAVG: 3585400 761.928 76.9302 -59.0358 92.2301 384.683 -18.1205 -51.4776 -24.1814 -1194.98 ENERGY: 3585400 6491.7102 12325.3987 4969.9101 245.8937 -113877.8211 1500.8161 0.2978 0.0000 35267.0834 -53076.7111 308.9883 -88343.7945 -52889.6747 309.4226 -11857.9569 204.8074 455096.8214 -21.6031 -16.1233 SMD 3585500 -17.8723 -8.67896 -29.3087 0 0 -81.1753 PRESSURE: 3585500 -11639 -1.32878 292.297 -1.32878 -12156.3 -30.164 310.318 -35.6964 -13362.9 GPRESSURE: 3585500 606.452 103.633 313.672 -29.8363 335.201 315.429 282.115 128.628 -1311.48 PRESSAVG: 3585500 746.094 85.0038 80.3936 85.0038 354.496 -15.5752 93.7533 -24.0691 -1012.78 GPRESSAVG: 3585500 752.49 88.7952 78.9127 86.6576 357.845 -4.56505 101.21 -10.8266 -1005.09 ENERGY: 3585500 6455.5604 12356.2125 4954.2182 248.3087 -113717.3545 1379.8686 0.8770 0.0000 35124.9212 -53197.3880 307.7427 -88322.3092 -53012.1264 309.3526 -12386.0383 -123.2742 456835.8096 29.2692 35.0814 SMD 3585600 -17.5611 -8.90036 -29.1241 0 0 -94.0668 PRESSURE: 3585600 -12062.2 234.098 407.119 234.098 -11203 176.58 429.38 176.431 -13345.1 GPRESSURE: 3585600 692.394 -1.26696 157.366 174.592 1053.61 234.802 51.3881 218.12 -903.647 PRESSAVG: 3585600 713.895 88.7995 75.9217 88.7995 506.046 80.4526 92.7338 73.2513 -1257.96 GPRESSAVG: 3585600 713.264 90.4114 64.0294 87.0657 493.174 71.9582 90.6104 60.108 -1250.96 ENERGY: 3585600 6449.2970 12330.3082 4991.4346 261.0228 -113904.2869 1504.0531 1.4619 0.0000 35105.0136 -53261.6957 307.5683 -88366.7092 -53074.6702 308.9761 -12203.4484 280.7845 456349.8253 -12.6734 -14.8414 SMD 3585700 -17.538 -9.08738 -29.2566 0 0 -84.9292 PRESSURE: 3585700 -12394.7 136.819 159.146 136.819 -12863.7 136.998 176.331 135.774 -13609.2 GPRESSURE: 3585700 269.176 140.467 169.13 251.623 -186.424 194.574 161.302 215.597 -1300.62 PRESSAVG: 3585700 681.645 118.143 72.203 118.143 435.705 32.1043 90.8755 33.781 -1143.48 GPRESSAVG: 3585700 674.044 119.011 85.5572 112.526 443.073 32.4009 85.196 33.1825 -1153.1 ENERGY: 3585700 6547.2827 12408.0351 4950.7908 244.3756 -113910.6295 1333.0060 0.9033 0.0000 35179.3355 -53246.9004 308.2195 -88426.2359 -53058.4668 309.2238 -12955.8657 -405.9565 456026.0699 -8.7097 -11.9957 SMD 3585800 -17.4731 -9.41083 -29.6526 0 0 -57.4893 PRESSURE: 3585800 -11440 -29.5503 -361.203 -29.5503 -11925.3 247.343 -351.804 245.415 -13088.3 GPRESSURE: 3585800 809.215 344.111 -306.399 -67.4939 441.461 276.642 -233.988 170.138 -786.745 PRESSAVG: 3585800 661.725 51.7487 58.8798 51.7487 485.328 126.074 69.4541 124.457 -1156.15 GPRESSAVG: 3585800 652.313 56.6098 59.2647 51.9911 477.026 124.495 69.7061 120.1 -1155.48 ENERGY: 3585800 6493.2975 12266.0469 4988.2107 254.7260 -113722.2518 1242.8726 0.6992 0.0000 35135.2103 -53341.1887 307.8329 -88476.3990 -53151.1411 308.8659 -12151.2121 154.6437 455883.5456 -3.0319 -8.7143 SMD 3585900 -17.6629 -9.26881 -29.6079 0 0 -60.6608 PRESSURE: 3585900 -11480.9 -94.8245 23.9243 -94.8245 -11753.7 25.9488 34.2869 22.9102 -14064.5 GPRESSURE: 3585900 429.287 -80.6785 -70.6377 -241.361 289.74 28.4239 40.1388 -21.5293 -1933.13 PRESSAVG: 3585900 791.946 131.721 79.3233 131.721 485.043 -15.5508 83.5882 -21.5822 -1187.99 GPRESSAVG: 3585900 792.985 129.21 73.8015 134.349 474.155 -9.55789 86.9609 -23.8804 -1183.71 ENERGY: 3585900 6430.9876 12357.9632 5015.0733 254.7485 -113598.9833 1043.8554 2.0647 0.0000 35150.7272 -53343.5633 307.9688 -88494.2905 -53154.9754 308.8879 -12433.0121 -404.6995 456372.5473 29.6651 27.8086 SMD 3586000 -17.5809 -9.39819 -29.4336 0 0 -72.8413 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3586000 -10960.4 213.714 482.311 213.714 -10790.3 93.8086 483.431 84.246 -12771.5 GPRESSURE: 3586000 1019.25 142.695 337.728 -7.83244 826.064 55.2363 308.117 84.0135 -839.132 PRESSAVG: 3586000 613.149 -7.54536 65.7231 -7.54536 439.712 -105.155 68.8611 -112.42 -1044.4 GPRESSAVG: 3586000 617.759 -13.7676 74.6143 -7.06542 449.689 -106.887 59.3152 -111.224 -1049.86 TIMING: 3586000 CPU: 83464, 0.0234273/step Wall: 83464, 0.0234273/step, 15.7093 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3586000 6278.5703 12515.1431 5009.3019 237.9988 -113850.0690 1375.5794 1.3144 0.0000 35204.1376 -53228.0234 308.4368 -88432.1610 -53035.8244 308.7972 -11507.4015 335.3951 456478.2272 2.8201 5.8629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3586000 WRITING COORDINATES TO DCD FILE AT STEP 3586000 WRITING COORDINATES TO RESTART FILE AT STEP 3586000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3586000 FINISHED WRITING RESTART VELOCITIES SMD 3586100 -17.7379 -9.25167 -29.5104 0 0 -67.5779 PRESSURE: 3586100 -11357.5 293.856 90.1221 293.856 -11924.2 467.594 87.8249 456.975 -13685.1 GPRESSURE: 3586100 785.099 177.192 12.8134 335.43 22.0961 61.9625 69.0764 208.927 -1489.5 PRESSAVG: 3586100 689.617 66.5635 71.2737 66.5635 419.396 36.9835 69.2679 29.9552 -1154.29 GPRESSAVG: 3586100 686.052 66.777 49.9007 74.3755 427.051 31.7167 81.2092 35.221 -1153.84 ENERGY: 3586100 6454.1230 12508.3700 4978.3515 249.1186 -113815.3474 1240.5065 1.1615 0.0000 35177.4774 -53206.2388 308.2032 -88383.7163 -53013.8275 308.4008 -12322.2579 -227.4360 456788.6538 -15.0934 -13.5803 SMD 3586200 -17.7511 -9.26783 -29.951 0 0 -37.0324 PRESSURE: 3586200 -11391.5 291.766 283.571 291.766 -12111.7 -138.862 284.799 -151.895 -13159.4 GPRESSURE: 3586200 1151.98 197.438 177.778 289.282 341.533 -147.833 218.043 -52.9296 -882.807 PRESSAVG: 3586200 748.198 58.0794 88.3903 58.0794 390.029 21.2949 86.1192 9.8722 -1137.91 GPRESSAVG: 3586200 760.196 74.1949 105.875 59.238 386.408 35.1361 80.0026 1.75845 -1136.94 ENERGY: 3586200 6492.2774 12180.5785 4975.5170 230.2228 -113825.8816 1405.4358 2.0803 0.0000 35387.1089 -53152.6607 310.0398 -88539.7696 -52962.9709 309.0715 -12220.8910 203.5696 455870.5741 0.1041 3.2203 SMD 3586300 -17.9339 -9.14691 -29.6736 0 0 -56.3775 PRESSURE: 3586300 -11451.5 150.102 316.188 150.102 -12138.1 -12.9721 311.578 -24.5372 -13320.9 GPRESSURE: 3586300 831.417 144.816 173.449 54.6461 -18.4949 -245.22 248.413 35.5245 -1167.05 PRESSAVG: 3586300 756.707 76.7303 218.86 76.7303 371.803 78.2534 219.119 62.9228 -1172.78 GPRESSAVG: 3586300 747.466 61.6049 210.078 68.5299 373.49 64.771 219.398 75.3386 -1170.34 ENERGY: 3586300 6413.3781 12285.7685 5064.6063 233.9595 -113700.6845 1399.9290 2.6070 0.0000 35082.1461 -53218.2901 307.3679 -88300.4361 -53029.5806 309.2885 -12303.5119 -118.0433 455763.6368 -14.7585 -16.4605 SMD 3586400 -18.0902 -8.75782 -29.6271 0 0 -59.6783 PRESSURE: 3586400 -11790.5 -246.171 345.67 -246.171 -12062.7 301.941 342.803 286.065 -12967.8 GPRESSURE: 3586400 445.349 -18.537 196.463 -50.6639 179.535 244.93 348.417 143.615 -914.981 PRESSAVG: 3586400 727.049 -52.9291 156.099 -52.9291 300.577 36.5694 151.572 23.815 -1058.81 GPRESSAVG: 3586400 726.572 -48.7441 165.701 -50.2984 298.443 40.4835 150.359 21.1645 -1056.33 ENERGY: 3586400 6420.2658 12236.7577 4971.7819 235.4231 -113437.0611 1221.9421 1.6665 0.0000 35172.3180 -53176.9061 308.1580 -88349.2241 -52985.4728 308.9599 -12273.6319 -96.6990 456340.4176 -10.3965 -10.4388 SMD 3586500 -18.1872 -8.98348 -29.0494 0 0 -99.8812 PRESSURE: 3586500 -11731 -343.035 301.081 -343.035 -11979.6 31.2175 297.98 13.2377 -13291.5 GPRESSURE: 3586500 382.681 -237.474 268.384 -188.002 365.891 70.9017 416.712 -9.87331 -1109.57 PRESSAVG: 3586500 702.086 -91.2838 119.115 -91.2838 491.981 88.2858 113.642 71.8636 -1174.52 GPRESSAVG: 3586500 695.084 -87.8954 107.394 -85.0544 493.744 85.4599 122.48 62.4093 -1175 ENERGY: 3586500 6479.1447 12290.6159 4989.2448 250.4880 -113324.3077 1037.0320 1.6328 0.0000 35086.1657 -53189.9838 307.4032 -88276.1495 -53002.9929 308.2989 -12334.0380 -120.3313 456111.8784 6.5147 4.6093 SMD 3586600 -17.7312 -9.11227 -29.2133 0 0 -88.5665 PRESSURE: 3586600 -11517.3 -366.119 -17.3208 -366.119 -11380.5 -302.386 -28.4389 -319.699 -12713.3 GPRESSURE: 3586600 502.508 -69.6178 -7.74953 -263.022 673.521 -267.858 -123.895 -292.486 -829.67 PRESSAVG: 3586600 648.117 -94.1637 122.355 -94.1637 401.068 -31.14 115.223 -51.1258 -1088.24 GPRESSAVG: 3586600 651.662 -101.084 138.199 -90.9017 405.865 -27.7128 104.263 -54.5199 -1099.94 ENERGY: 3586600 6479.4418 12330.5446 4973.9829 241.2994 -113581.8762 1214.4566 1.9299 0.0000 35204.4912 -53135.7298 308.4399 -88340.2209 -52948.9025 309.3032 -11870.3686 115.4530 453844.7282 -13.0202 -14.1378 SMD 3586700 -17.7654 -9.52861 -29.714 0 0 -53.8444 PRESSURE: 3586700 -11998.2 -345.816 156.292 -345.816 -11924.7 -309.154 154.503 -321.949 -12895.4 GPRESSURE: 3586700 387.274 -106.103 149.35 -114.639 216.422 -257.963 128.539 -206.259 -1114.27 PRESSAVG: 3586700 647.609 -149.149 99.226 -149.149 461.599 12.0407 90.1413 -2.52472 -1103.97 GPRESSAVG: 3586700 653.539 -145.621 98.8651 -158.44 459.24 17.1098 101.302 7.4357 -1095.37 ENERGY: 3586700 6430.1359 12216.9126 5002.0507 231.2246 -113267.9588 907.9350 2.2743 0.0000 35397.5915 -53079.8341 310.1317 -88477.4256 -52888.9685 309.0743 -12272.7557 -170.1917 455064.8732 1.7445 5.8024 SMD 3586800 -17.6801 -9.63797 -29.9648 0 0 -36.4874 PRESSURE: 3586800 -11220.1 -162.362 -78.7967 -162.362 -11627.1 302.115 -91.5387 296.863 -12865.8 GPRESSURE: 3586800 969.881 3.10247 1.11436 112.474 936.813 219.455 -101.032 505.899 -785.45 PRESSAVG: 3586800 657.401 -191.131 92.3239 -191.131 379.091 30.7239 86.1278 20.8566 -1096.31 GPRESSAVG: 3586800 656.15 -182.595 73.6967 -190.549 381.373 27.6488 80.1781 20.9791 -1096.54 ENERGY: 3586800 6405.2213 12419.6550 4979.1651 232.8376 -113561.8428 1235.5062 2.3237 0.0000 35135.6844 -53151.4495 307.8370 -88287.1339 -52967.6601 308.9174 -11904.3260 373.7480 454422.8152 -19.9397 -19.6737 SMD 3586900 -17.3967 -9.57787 -29.6541 0 0 -58.1486 PRESSURE: 3586900 -11729.5 -347.572 88.2647 -347.572 -11907.8 183.338 80.2161 190.494 -13470.3 GPRESSURE: 3586900 518.417 -139.535 62.9572 -39.3564 330.822 163.153 13.3392 224.706 -1425.19 PRESSAVG: 3586900 735.852 -118.974 -9.68886 -118.974 376.244 17.2097 -21.0579 17.9618 -1162.6 GPRESSAVG: 3586900 733.03 -126.977 -6.55286 -117.39 369.444 12.6032 -16.1533 15.5558 -1155.01 ENERGY: 3586900 6446.7731 12185.9842 5031.3606 252.2192 -113276.6674 1002.8088 2.2703 0.0000 35180.1894 -53175.0618 308.2269 -88355.2512 -52984.1712 308.9147 -12369.1781 -191.9836 455247.5631 -16.8352 -17.5114 SMD 3587000 -17.3822 -9.6758 -29.517 0 0 -67.7429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3587000 -11394.9 -56.261 -34.0713 -56.261 -11538.9 164.898 -44.8032 169.217 -13247.3 GPRESSURE: 3587000 869.182 -3.11893 -36.3266 23.1986 769.321 133.072 -126.094 116.752 -1063.39 PRESSAVG: 3587000 759.666 -44.8974 -10.1192 -44.8974 487.99 115.135 -19.2614 122.076 -1128.06 GPRESSAVG: 3587000 765.804 -40.7878 -8.19719 -56.1766 485.944 111.554 -16.6161 126.287 -1131.07 TIMING: 3587000 CPU: 83487.3, 0.0233596/step Wall: 83487.3, 0.0233596/step, 15.6574 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3587000 6325.6466 12212.3055 4989.4849 256.2538 -113069.7120 962.8742 3.0508 0.0000 35202.3737 -53117.7225 308.4213 -88320.0962 -52935.5567 308.5830 -12060.3843 191.7046 454909.4925 39.8661 40.2254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3587000 WRITING COORDINATES TO DCD FILE AT STEP 3587000 WRITING COORDINATES TO RESTART FILE AT STEP 3587000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3587000 FINISHED WRITING RESTART VELOCITIES SMD 3587100 -17.4752 -9.75631 -29.5447 0 0 -65.8836 PRESSURE: 3587100 -12118.8 -262.311 -27.3752 -262.311 -11602.5 244.567 -47.8816 238.942 -13185.6 GPRESSURE: 3587100 655.343 -312.71 66.3174 -297.084 561.637 206.569 31.1935 136.511 -1000.81 PRESSAVG: 3587100 530.696 3.37064 100.536 3.37064 615.678 -47.6434 87.4433 -51.8223 -1105.5 GPRESSAVG: 3587100 530.738 -5.23611 110.177 10.0937 623.497 -37.7206 91.3191 -58.2611 -1105.75 ENERGY: 3587100 6377.8353 12368.3879 4971.5824 251.5349 -113308.2426 1138.5187 1.7819 0.0000 35118.1110 -53080.4905 307.6830 -88198.6015 -52899.5728 309.6350 -12302.3085 72.0578 454885.5638 13.6234 16.1625 SMD 3587200 -17.5699 -9.72416 -29.8177 0 0 -46.9907 PRESSURE: 3587200 -12400.5 49.6632 -273.433 49.6632 -11628.7 413.648 -290.849 403.963 -13226.1 GPRESSURE: 3587200 552.967 9.24338 -123.711 40.2409 279.789 154.849 -302.017 281.412 -1029.07 PRESSAVG: 3587200 555.461 -58.4553 23.4086 -58.4553 489.366 8.0465 2.75019 2.54885 -1041.1 GPRESSAVG: 3587200 550.23 -53.5836 20.1546 -53.6339 476.858 4.20034 5.42504 8.48691 -1039.41 ENERGY: 3587200 6383.6728 12205.5853 5007.6838 256.0000 -113486.6741 1107.3843 2.8186 0.0000 35418.1297 -53105.3995 310.3116 -88523.5293 -52917.3905 309.5237 -12418.4434 -65.4368 454687.2635 1.2420 -4.1086 SMD 3587300 -17.6701 -9.39275 -29.7444 0 0 -52.1494 PRESSURE: 3587300 -12195.9 -5.9894 -217.268 -5.9894 -11550.4 361.463 -240.901 355.476 -13450.2 GPRESSURE: 3587300 713.972 114.213 40.6706 -106.558 712.797 -23.6698 31.873 150.261 -1329.36 PRESSAVG: 3587300 553.667 3.01917 -0.0863066 3.01917 504.275 76.5795 -17.528 69.1066 -967.493 GPRESSAVG: 3587300 555.172 5.08578 -8.43889 3.58079 508.853 76.1863 -28.7515 66.4293 -972.746 ENERGY: 3587300 6385.1761 12208.0206 5062.2381 236.2913 -113572.6984 1288.9557 2.3657 0.0000 35321.4005 -53068.2504 309.4641 -88389.6509 -52880.9677 309.9941 -12398.8248 32.4700 454740.3572 30.1495 30.4262 SMD 3587400 -17.3282 -9.17016 -29.4716 0 0 -71.1726 PRESSURE: 3587400 -11967.7 147.833 -19.3649 147.833 -11294.2 273.436 -33.3129 269.85 -12688.7 GPRESSURE: 3587400 709.51 34.3077 -7.40747 131.63 651.821 211.814 96.8222 237.606 -725.624 PRESSAVG: 3587400 493.224 -55.9643 31.5956 -55.9643 447.322 -21.6778 16.4184 -27.6424 -942.895 GPRESSAVG: 3587400 497.665 -62.3614 43.4963 -59.4953 444.739 -29.4217 15.5172 -27.1611 -951.417 ENERGY: 3587400 6254.7671 12296.5508 4990.7141 253.1255 -113400.6601 1259.2294 3.2914 0.0000 35244.9010 -53098.0805 308.7939 -88342.9815 -52908.6171 309.0355 -11983.5299 211.9026 455850.4368 -0.7829 -3.0046 SMD 3587500 -17.0764 -9.60712 -29.9381 0 0 -38.8345 PRESSURE: 3587500 -11602.7 -21.2044 -70.933 -21.2044 -11639.8 -193.352 -88.215 -203.049 -13077.4 GPRESSURE: 3587500 653.927 -121.316 -9.37691 -27.6219 401.473 -248.42 -21.6159 -267.012 -1099.66 PRESSAVG: 3587500 532.277 42.0749 69.7897 42.0749 509.225 10.5505 54.4362 7.66553 -1129.83 GPRESSAVG: 3587500 524.041 37.3384 62.2168 51.9422 517.935 15.0527 59.1581 2.7697 -1131.57 ENERGY: 3587500 6456.5672 12174.9068 5003.8020 249.4780 -113157.7444 1042.4191 2.5563 0.0000 35127.6328 -53100.3822 307.7665 -88228.0150 -52914.5895 308.2027 -12106.6101 -14.7515 456429.4981 -29.4424 -29.8659 SMD 3587600 -16.7354 -9.74362 -29.9481 0 0 -38.2062 PRESSURE: 3587600 -11620.6 1.68477 -82.0076 1.68477 -11938.9 -91.1221 -99.866 -101.805 -13312.8 GPRESSURE: 3587600 412.79 -152.707 238.662 -70.2324 211.158 -139.185 136.469 -240.663 -1356.8 PRESSAVG: 3587600 659.437 -11.5513 37.115 -11.5513 538.128 -16.9244 20.4287 -25.0296 -1122.11 GPRESSAVG: 3587600 661.438 -14.1731 41.3458 -20.9161 539.759 -17.3905 7.28009 -9.72619 -1118.01 ENERGY: 3587600 6419.8525 12384.8248 4954.5044 242.0919 -113474.5534 1264.4250 1.7889 0.0000 35164.4006 -53042.6653 308.0886 -88207.0660 -52848.3291 308.5482 -12290.7840 -244.2826 456870.8552 25.1522 27.7303 SMD 3587700 -16.9365 -9.91743 -29.6991 0 0 -55.5757 PRESSURE: 3587700 -11739.8 -362.975 211.792 -362.975 -11553.4 -38.3747 191.402 -38.011 -13449.8 GPRESSURE: 3587700 352.815 -268.531 240.438 -190.864 829.43 -88.2025 363.699 -224.667 -1180.32 PRESSAVG: 3587700 677.634 -91.0654 96.682 -91.0654 490.079 -9.79642 74.4462 -15.4401 -1138.2 GPRESSAVG: 3587700 674.403 -83.8089 84.9396 -91.7842 483.58 -7.04777 86.4514 -28.1974 -1126.86 ENERGY: 3587700 6333.1903 12354.2455 5021.4018 244.2737 -113609.7421 1325.1790 2.7563 0.0000 35290.1095 -53038.5861 309.1900 -88328.6957 -52849.1989 309.9336 -12247.6710 0.6425 456147.4304 9.8363 10.3730 SMD 3587800 -17.3591 -9.71174 -29.8984 0 0 -41.7969 PRESSURE: 3587800 -11050.8 -187.592 -55.1398 -187.592 -11334.2 -52.3371 -72.7797 -56.6095 -13136.1 GPRESSURE: 3587800 1131.76 -93.5892 -84.5367 -76.99 855.782 -68.8805 -128.781 -63.2569 -772.254 PRESSAVG: 3587800 582.328 -170.029 77.4426 -170.029 500.082 -0.968316 56.4284 -5.64579 -1100.81 GPRESSAVG: 3587800 592.378 -151.33 83.1142 -169.975 501.763 -0.998572 61.0251 -7.75685 -1106.66 ENERGY: 3587800 6393.8343 12345.6518 4972.3034 271.2691 -113782.3668 1406.1573 3.4540 0.0000 35274.7866 -53114.9104 309.0557 -88389.6970 -52936.1350 309.1260 -11840.3639 405.0962 456072.5697 -6.1334 -4.1735 SMD 3587900 -17.2948 -9.5099 -29.6918 0 0 -56.2238 PRESSURE: 3587900 -11833.1 197.339 161.375 197.339 -11910.8 65.0094 143.649 62.5919 -13194.7 GPRESSURE: 3587900 626.075 5.11225 50.3929 124.716 340.103 38.6689 -69.7101 12.7521 -1147.1 PRESSAVG: 3587900 660.252 -135.824 2.90623 -135.824 545.194 29.1864 -14.9721 25.0205 -1189.21 GPRESSAVG: 3587900 653.028 -148.57 0.75501 -139.337 542.539 29.6214 -13.3507 28.171 -1182.12 ENERGY: 3587900 6456.6911 12269.7133 5035.1292 267.1829 -113739.7315 1408.5677 2.7719 0.0000 35235.5394 -53064.1360 308.7119 -88299.6755 -52876.3558 309.2895 -12312.8826 -60.3086 457558.5898 5.4122 4.4820 SMD 3588000 -16.9894 -9.44088 -29.4724 0 0 -71.5352 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3588000 -12035.2 48.9433 270.2 48.9433 -12152.5 -134.386 251.89 -139.872 -13723.2 GPRESSURE: 3588000 564.997 -63.1027 141.352 3.42301 376.897 -162.889 128.592 -268.925 -1180.59 PRESSAVG: 3588000 627.951 -105.312 57.6453 -105.312 477.41 47.7699 40.5107 44.8943 -1119.07 GPRESSAVG: 3588000 639.668 -111.26 57.4879 -104.582 481.663 44.4389 37.0647 43.2009 -1133.61 TIMING: 3588000 CPU: 83510.7, 0.0233664/step Wall: 83510.7, 0.0233664/step, 15.6555 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3588000 6378.5732 12345.0900 5014.3342 246.1072 -113773.8445 1317.0804 1.9402 0.0000 35393.6865 -53077.0329 310.0975 -88470.7194 -52889.7975 309.2829 -12636.9686 -79.5647 457553.2863 -4.5695 -4.0933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3588000 WRITING COORDINATES TO DCD FILE AT STEP 3588000 WRITING COORDINATES TO RESTART FILE AT STEP 3588000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3588000 FINISHED WRITING RESTART VELOCITIES SMD 3588100 -16.7349 -9.54263 -29.9364 0 0 -39.3662 PRESSURE: 3588100 -11949.5 502.401 -58.8109 502.401 -11886.8 19.5222 -74.4527 15.3147 -13561.5 GPRESSURE: 3588100 570.988 276.358 72.8216 302.863 449.508 -41.7741 -65.6121 -98.8569 -1467.15 PRESSAVG: 3588100 518.975 -24.923 -12.7591 -24.923 512.573 22.2998 -30.9905 20.7387 -1020.11 GPRESSAVG: 3588100 507.047 -31.7728 -10.0834 -25.6227 501.996 20.4261 -15.4122 19.8153 -1011.49 ENERGY: 3588100 6471.4692 12129.4220 4998.0115 238.6647 -113370.5434 1213.0464 1.7301 0.0000 35295.7075 -53022.4920 309.2390 -88318.1995 -52828.5803 309.0425 -12465.9226 -148.8834 456859.1581 3.8119 -0.8156 SMD 3588200 -16.937 -9.35527 -29.4269 0 0 -74.8345 PRESSURE: 3588200 -12166.3 -365.327 215.357 -365.327 -10900.6 177.07 205.482 182.184 -12712.5 GPRESSURE: 3588200 224.456 -157.848 157.981 -222.277 791.338 23.5747 288.413 137.212 -1226.68 PRESSAVG: 3588200 507.527 -130.692 74.6678 -130.692 525.136 1.7996 59.2166 -0.117622 -1008.6 GPRESSAVG: 3588200 512.506 -125.545 74.6461 -117.914 522.902 4.17889 42.3597 1.77938 -1016.53 ENERGY: 3588200 6431.9666 12208.2203 4947.5434 252.4505 -113437.6671 1435.2181 2.0510 0.0000 35189.1711 -52971.0461 308.3056 -88160.2172 -52784.1007 309.2046 -11926.4663 -70.2946 457542.3757 8.0216 6.2929 LDB: ============= START OF LOAD BALANCING ============== 83559.8 LDB: ============== END OF LOAD BALANCING =============== 83559.8 SMD 3588300 -16.9409 -9.61946 -29.3139 0 0 -82.7566 PRESSURE: 3588300 -11802.4 -139.548 -282.218 -139.548 -11489 -182.523 -276.838 -187.148 -12967.8 GPRESSURE: 3588300 601.091 -233.8 -160.368 29.5941 747.244 -142.999 -228.272 5.64223 -955.341 PRESSAVG: 3588300 527.188 -57.835 -40.4411 -57.835 441.108 -21.6049 -42.3202 -20.3356 -1014.81 GPRESSAVG: 3588300 527.142 -55.7427 -45.3362 -62.2119 455.149 -23.6927 -34.7756 -21.1752 -1009.39 ENERGY: 3588300 6453.8918 12219.4967 5017.2257 243.8264 -113640.5643 1281.8604 2.6297 0.0000 35451.1478 -52970.4857 310.6009 -88421.6335 -52787.0482 310.1910 -12086.3801 130.9978 456317.0574 -15.5063 -9.0342 LDB: ============= START OF LOAD BALANCING ============== 83562.1 LDB: TIME 83562.1 LOAD: AVG 1.5373 MAX 1.57409 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25727 LDB: TIME 83562.1 LOAD: AVG 1.5373 MAX 1.57409 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25727 LDB: ============== END OF LOAD BALANCING =============== 83562.1 SMD 3588400 -16.8917 -9.89582 -29.7543 0 0 -52.2306 PRESSURE: 3588400 -11624 -473.822 -334.268 -473.822 -11816.4 -185.543 -337.583 -186.412 -13190.2 GPRESSURE: 3588400 799.386 -227.451 61.7449 -270.438 285.895 30.9737 -166.109 39.4149 -1113.62 PRESSAVG: 3588400 659.727 -52.066 -63.0772 -52.066 452.453 -91.6222 -61.0846 -91.1556 -1048.92 GPRESSAVG: 3588400 660.254 -49.9573 -58.9324 -50.7338 453.572 -93.0499 -70.069 -78.7275 -1045.99 ENERGY: 3588400 6503.4860 12288.4332 5003.9068 254.3735 -113494.7006 1322.2110 3.4247 0.0000 35171.0049 -52947.8604 308.1465 -88118.8653 -52768.8967 309.6054 -12210.1981 -9.4467 457050.1752 21.0867 22.6130 SMD 3588500 -16.5719 -9.64064 -29.834 0 0 -46.7563 PRESSURE: 3588500 -11442.7 -133.184 -177.894 -133.184 -11452.5 -31.683 -186.272 -35.0797 -13130.5 GPRESSURE: 3588500 987.944 -20.0469 4.00228 35.3591 831.019 179.928 130.693 218.127 -1014.85 PRESSAVG: 3588500 595.197 -103.785 3.14764 -103.785 461.109 4.66243 -4.09326 3.33678 -1116.94 GPRESSAVG: 3588500 590.51 -104.607 12.1159 -108.264 464.682 6.46863 -0.649809 -8.14179 -1113.97 ENERGY: 3588500 6444.9567 12279.0462 5015.6039 259.7619 -113638.0076 1527.1453 2.4906 0.0000 35163.1027 -52945.9003 308.0772 -88109.0030 -52758.6316 309.4608 -12008.5761 268.0384 456720.4607 -20.2105 -19.5914 SMD 3588600 -16.0457 -9.64402 -29.5756 0 0 -64.7833 PRESSURE: 3588600 -11983.4 37.7393 -61.8164 37.7393 -11743.5 -133.803 -67.6548 -142.098 -13118.6 GPRESSURE: 3588600 526.732 80.2029 -162.701 241.003 690.487 -20.4206 -97.5339 -2.5161 -911.923 PRESSAVG: 3588600 738.828 -14.2975 9.86752 -14.2975 491.767 20.0471 4.16351 14.6963 -1189.55 GPRESSAVG: 3588600 742.26 -18.4215 -3.63742 -6.6736 480.892 31.0271 -1.50299 10.2302 -1190.4 ENERGY: 3588600 6329.5999 12347.8559 4962.2570 241.7193 -113553.0889 1190.9459 1.5954 0.0000 35448.6006 -53030.5148 310.5786 -88479.1154 -52844.2206 309.4154 -12281.8300 101.7653 457033.9845 13.6831 10.9187 SMD 3588700 -16.446 -9.83347 -29.6433 0 0 -60.1465 PRESSURE: 3588700 -11548.2 8.30015 13.2202 8.30015 -12233.7 258.118 7.57762 249.348 -13381.6 GPRESSURE: 3588700 331.093 -0.191944 -18.6227 138.155 79.2476 204.592 120.575 113.04 -1379.46 PRESSAVG: 3588700 674.661 36.3565 -26.4047 36.3565 416.56 -50.0134 -31.9353 -58.0584 -1077.68 GPRESSAVG: 3588700 662.328 38.6461 -25.0331 28.821 422.031 -58.94 -30.4602 -56.2263 -1079.57 ENERGY: 3588700 6465.8069 12195.1868 5014.8984 246.9946 -113289.2562 1139.2814 2.0607 0.0000 35145.4381 -53079.5892 307.9225 -88225.0273 -52892.5302 309.0319 -12387.8321 -323.0404 458500.0515 4.5129 1.5972 SMD 3588800 -16.6272 -9.58226 -29.5132 0 0 -69.2566 PRESSURE: 3588800 -11387.7 101.953 -21.4646 101.953 -12171.1 -6.12111 -26.2187 -18.1754 -12845.1 GPRESSURE: 3588800 438.874 170.538 120.69 201.319 29.8378 -35.084 -75.7806 31.1275 -768.602 PRESSAVG: 3588800 656.572 -137.413 27.7731 -137.413 419.894 50.0327 20.5549 35.3141 -1105.94 GPRESSAVG: 3588800 658.038 -139.958 26.6958 -128.406 421.254 43.4957 12.1936 27.1727 -1106.54 ENERGY: 3588800 6440.5179 12347.9215 4999.0157 263.7329 -113439.6605 1181.5607 4.1163 0.0000 35185.6348 -53017.1608 308.2746 -88202.7955 -52826.7921 308.6292 -12134.6218 -99.9633 457462.6744 -9.8247 -9.0826 SMD 3588900 -16.6753 -9.44237 -29.3409 0 0 -81.2982 PRESSURE: 3588900 -11172.7 -263.88 46.1048 -263.88 -11785.9 83.0289 29.601 70.3057 -13277.9 GPRESSURE: 3588900 923.737 -350.145 301.211 -201.491 430.973 105.904 67.1842 -62.9853 -1041.47 PRESSAVG: 3588900 716.39 -115.022 -70.264 -115.022 396.408 59.1741 -84.8739 43.8978 -1037.18 GPRESSAVG: 3588900 718.563 -112.26 -57.6413 -115.684 392.499 69.2897 -88.0338 53.7034 -1031.96 ENERGY: 3588900 6397.7983 12335.5574 5009.8615 252.1739 -113560.2016 1229.6363 4.4157 0.0000 35254.1433 -53076.6152 308.8749 -88330.7585 -52886.5465 309.5503 -12078.8361 104.4141 456504.2147 25.2054 26.3674 SMD 3589000 -16.5917 -9.37038 -29.639 0 0 -60.6575 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3589000 -11103.3 -258.394 -128.666 -258.394 -11664.4 -33.2633 -140.351 -41.1299 -12926.7 GPRESSURE: 3589000 748.713 -68.4211 55.6891 20.4365 459.698 -84.567 -149.008 -145.765 -861.063 PRESSAVG: 3589000 657.61 -28.5973 21.192 -28.5973 384.182 -97.3047 6.96381 -104.599 -1135.29 GPRESSAVG: 3589000 659.491 -34.3846 21.4483 -31.1357 381.983 -95.6246 18.221 -103.958 -1137.3 TIMING: 3589000 CPU: 83534.1, 0.0233588/step Wall: 83534.1, 0.0233588/step, 15.6439 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3589000 6407.6973 12187.2538 4974.5088 252.3828 -113506.9035 1348.2220 3.8337 0.0000 35258.2185 -53074.7867 308.9106 -88333.0052 -52888.5835 309.1043 -11898.1460 115.7827 456615.1869 -31.1651 -31.9431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3589000 WRITING COORDINATES TO DCD FILE AT STEP 3589000 WRITING COORDINATES TO RESTART FILE AT STEP 3589000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3589000 FINISHED WRITING RESTART VELOCITIES SMD 3589100 -16.743 -9.40573 -30.0488 0 0 -32.2527 PRESSURE: 3589100 -11160.7 62.8232 -336.904 62.8232 -11639.6 -70.1631 -351.57 -77.1227 -13362.1 GPRESSURE: 3589100 839.204 125.168 -215.719 129.444 651.151 -269.97 -312.047 -192.877 -996.471 PRESSAVG: 3589100 730.769 5.09548 -37.7166 5.09548 420.781 -2.70537 -52.1718 -9.14514 -1131.16 GPRESSAVG: 3589100 733.302 8.44833 -37.9081 5.70117 424.097 -10.3323 -54.347 -5.23083 -1130.28 ENERGY: 3589100 6399.2860 12268.7856 4974.0826 249.7488 -113539.0452 1242.9279 2.6264 0.0000 35207.2046 -53194.3832 308.4636 -88401.5878 -53009.5254 308.8264 -12054.1565 164.6278 456760.7441 6.7978 9.0384 SMD 3589200 -16.8929 -9.33569 -29.7116 0 0 -55.748 PRESSURE: 3589200 -12301.9 42.1007 5.46671 42.1007 -11966.7 -95.0029 -15.2776 -101.382 -13513.8 GPRESSURE: 3589200 190.96 217.3 64.33 -69.0888 460.523 -72.3245 18.0261 -61.0115 -1156.17 PRESSAVG: 3589200 656.984 95.8848 1.27724 95.8848 479.411 -119.386 -13.5509 -124.251 -1103.11 GPRESSAVG: 3589200 653.462 101.685 -10.6575 90.3955 479.942 -111.199 -9.60666 -124.828 -1103.06 ENERGY: 3589200 6359.6789 12304.1955 4982.8024 235.1696 -113736.3023 1264.2823 3.0225 0.0000 35460.9584 -53126.1928 310.6869 -88587.1511 -52927.4097 309.8238 -12594.1323 -168.2297 456585.3923 11.0936 10.1158 SMD 3589300 -17.1729 -9.2404 -29.7257 0 0 -54.839 PRESSURE: 3589300 -12140.4 331.316 95.4368 331.316 -12267 -11.6119 69.4336 -20.3724 -13232.7 GPRESSURE: 3589300 477.534 183.932 73.1878 204.58 34.6762 -305.837 95.1548 -88.1538 -1057.43 PRESSAVG: 3589300 593.671 122.037 -7.86255 122.037 502.052 -30.4404 -32.8235 -33.7494 -1185.8 GPRESSAVG: 3589300 599.291 113.125 -7.90865 123.659 499.203 -34.2225 -31.955 -28.3835 -1190.75 ENERGY: 3589300 6364.6570 12335.3497 5009.5119 235.5582 -113633.5206 1285.6499 1.8699 0.0000 35148.8286 -53252.0953 307.9522 -88400.9240 -53068.6935 309.0858 -12546.6840 -181.7390 456171.9547 -30.0253 -30.7537 SMD 3589400 -16.9747 -9.32897 -29.866 0 0 -45.1617 PRESSURE: 3589400 -11853.7 135.693 -265.096 135.693 -11384.8 80.2933 -290.556 76.8005 -12726.5 GPRESSURE: 3589400 867.449 198.577 -309.693 106.259 618.715 -220.253 -258.798 7.20774 -600.043 PRESSAVG: 3589400 571.965 114.079 -47.7548 114.079 480.046 -82.8522 -73.3433 -88.9408 -1013.63 GPRESSAVG: 3589400 568.794 124.411 -43.1481 120.108 477.481 -86.7432 -78.1268 -97.136 -1010.23 ENERGY: 3589400 6427.3389 12367.2861 4984.7064 242.3594 -114131.8435 1742.3717 1.1735 0.0000 35239.2740 -53127.3335 308.7446 -88366.6074 -52944.2967 309.1121 -11988.3422 295.3734 454624.3644 12.7929 12.0142 SMD 3589500 -16.7145 -9.16922 -29.446 0 0 -74.4147 PRESSURE: 3589500 -11705.6 -95.9379 5.6919 -95.9379 -11641.5 -106.181 -11.9102 -105.354 -13216.5 GPRESSURE: 3589500 629.33 -19.7964 -65.713 -24.3563 288.33 80.4687 -90.7478 -15.9 -1291.28 PRESSAVG: 3589500 625.103 78.6239 -49.2785 78.6239 419.634 -43.1514 -70.331 -47.5282 -1119.3 GPRESSAVG: 3589500 620.94 80.4417 -46.5946 78.5998 421.628 -33.7897 -66.2857 -42.7557 -1119.41 ENERGY: 3589500 6357.3117 12329.7590 5044.2904 248.5855 -113604.5284 1302.5711 1.3249 0.0000 35155.1599 -53165.5259 308.0076 -88320.6858 -52985.9424 309.1263 -12187.8309 -124.5391 456067.4908 -24.8540 -25.6151 SMD 3589600 -16.9472 -8.97465 -29.4743 0 0 -72.5138 PRESSURE: 3589600 -11271.4 -134.034 310.059 -134.034 -11233.8 -237.517 295.428 -238.023 -12561.7 GPRESSURE: 3589600 1093.42 53.1065 301.778 -186.347 826.741 -116.502 26.4009 -175.326 -589.211 PRESSAVG: 3589600 691.781 142.136 -90.3406 142.136 362.227 -77.8219 -104.341 -78.1428 -1105.44 GPRESSAVG: 3589600 694.288 132.986 -102.929 134.709 361.502 -87.0633 -101.011 -81.0978 -1104.53 ENERGY: 3589600 6402.1439 12298.3275 5014.8211 257.4137 -113908.5264 1542.4609 0.9835 0.0000 35280.1758 -53112.2000 309.1030 -88392.3758 -52928.2722 309.3124 -11688.9678 443.6516 455480.9614 -17.1434 -16.2477 SMD 3589700 -17.7129 -9.40239 -29.872 0 0 -44.9559 PRESSURE: 3589700 -11872.6 316.965 -2.57278 316.965 -12021.2 19.299 -5.1205 14.8411 -14044.9 GPRESSURE: 3589700 265.179 260.156 176.795 298.248 -75.919 24.9966 13.249 0.374639 -1983.47 PRESSAVG: 3589700 694.804 88.263 39.5977 88.263 364.104 -91.3101 32.3328 -95.9515 -1024.62 GPRESSAVG: 3589700 695.132 80.6153 44.8054 87.1157 362.834 -91.8259 35.5494 -92.9984 -1026.34 ENERGY: 3589700 6419.1870 12328.4162 4990.0917 242.8338 -113389.5316 1074.8633 1.1337 0.0000 35104.0777 -53228.9283 307.5601 -88333.0059 -53046.9180 309.2193 -12646.2155 -598.0709 456027.6737 11.4290 10.5415 SMD 3589800 -17.998 -9.7931 -29.9494 0 0 -39.6473 PRESSURE: 3589800 -11601.3 -33.6926 8.65568 -33.6926 -11724.9 -350.282 14.1365 -359.615 -13426.5 GPRESSURE: 3589800 727.827 -89.94 154.896 -40.105 672.975 -150.799 -10.5765 -163.392 -1236.05 PRESSAVG: 3589800 781.056 26.798 46.5874 26.798 326.444 -120.965 51.7584 -127.184 -1182.3 GPRESSAVG: 3589800 776.024 41.6831 52.3733 31.0511 331.18 -117.161 41.962 -130.504 -1179.27 ENERGY: 3589800 6358.2956 12360.6056 4993.2118 264.6140 -113712.2925 1449.1386 1.5519 0.0000 35146.7011 -53138.1739 307.9335 -88284.8750 -52953.1276 309.0884 -12250.8976 54.9172 455176.8702 -24.9318 -24.0211 SMD 3589900 -18.0565 -9.94307 -29.8532 0 0 -46.3975 PRESSURE: 3589900 -11170.2 -94.8255 -231.137 -94.8255 -11799.8 -50.9839 -239.298 -53.5958 -13083.1 GPRESSURE: 3589900 1026.09 105.288 -136.467 -53.3538 687.868 -48.483 -118.524 145.856 -1071.54 PRESSAVG: 3589900 818.349 67.7496 -62.9825 67.7496 337.141 -8.09239 -60.891 -14.3796 -1089.35 GPRESSAVG: 3589900 820.327 62.4991 -64.5319 63.6474 348.114 -5.27197 -56.4502 -6.02283 -1092.58 ENERGY: 3589900 6389.2059 12297.6741 4993.6709 261.8985 -113662.1109 1393.4988 1.0517 0.0000 35182.9725 -53142.1384 308.2513 -88325.1110 -52950.9830 309.3924 -12017.6821 214.1397 455134.2346 22.0460 25.2884 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3590000 -17.8083 -9.65451 -29.6918 0 0 -57.6784 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3590000 -11855 -5.35532 292.562 -5.35532 -11990.1 11.1728 277.29 11.7611 -13215.7 GPRESSURE: 3590000 479.054 57.6513 194.77 73.7083 322.581 -21.5977 97.3526 185.031 -1341.4 PRESSAVG: 3590000 758.836 -4.20775 -40.8575 -4.20775 409.62 -51.3747 -49.3946 -55.0865 -1186.85 GPRESSAVG: 3590000 761.575 4.10202 -46.0102 -0.128364 404.541 -62.1944 -57.1426 -63.8112 -1187.63 TIMING: 3590000 CPU: 83558.6, 0.0245172/step Wall: 83558.6, 0.0245172/step, 16.4129 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590000 6344.4744 12361.7076 5002.6355 256.1156 -113134.5811 991.1374 1.1549 0.0000 35008.9028 -53168.4531 306.7262 -88177.3558 -52989.6726 308.4443 -12353.5944 -179.9225 456819.9546 -6.1315 -7.1726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3590000 WRITING COORDINATES TO DCD FILE AT STEP 3590000 WRITING COORDINATES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART VELOCITIES SMD 3590100 -17.4503 -9.06433 -29.4618 0 0 -73.7311 PRESSURE: 3590100 -11419.1 -124.873 76.5001 -124.873 -12491.6 -118.752 51.2571 -122.593 -13488.7 GPRESSURE: 3590100 1000.83 -227.628 66.4777 -281.389 17.4629 -224.098 17.729 -60.9512 -1174.84 PRESSAVG: 3590100 813.056 -18.4364 42.4675 -18.4364 425.054 -31.0531 19.7958 -32.7297 -1232.64 GPRESSAVG: 3590100 820.977 -19.7177 41.513 -18.6289 422.179 -28.9356 24.9328 -29.3458 -1233.45 ENERGY: 3590100 6437.4763 12253.7800 5022.9222 256.3647 -113569.9122 1288.8363 1.6877 0.0000 35153.1953 -53155.6497 307.9904 -88308.8450 -52976.7325 307.9478 -12466.4697 -52.1844 456012.2580 1.8233 3.2346 SMD 3590200 -17.7168 -9.40147 -29.324 0 0 -83.3742 PRESSURE: 3590200 -11323.9 159.739 274.847 159.739 -12186.3 175.86 254.022 173.944 -13809.3 GPRESSURE: 3590200 697.539 -33.0893 340.702 5.82076 192.078 83.7143 220.555 209.537 -1505.96 PRESSAVG: 3590200 833.68 -67.9605 49.3948 -67.9605 434.179 50.3665 24.988 47.9551 -1213.3 GPRESSAVG: 3590200 826.196 -77.6425 53.6949 -60.7682 432.045 50.1241 26.6636 41.357 -1211.51 ENERGY: 3590200 6358.8978 12203.2422 4971.8855 256.0975 -113522.6689 1321.3855 1.3145 0.0000 35344.6270 -53065.2188 309.6676 -88409.8458 -52879.2432 309.1905 -12439.8209 -205.4460 455696.2341 18.1852 15.5771 SMD 3590300 -18.03 -9.53585 -29.5532 0 0 -67.5192 PRESSURE: 3590300 -11403 -416.01 52.9098 -416.01 -11736.3 -107.587 20.2922 -110.619 -13358.8 GPRESSURE: 3590300 915.218 -281.636 -44.2272 -251.934 577.1 -131.458 69.5678 92.5806 -1221.43 PRESSAVG: 3590300 731.602 -9.59419 91.1156 -9.59419 456.682 -56.9885 66.1962 -59.6843 -1275.09 GPRESSAVG: 3590300 727.396 -7.26737 102.736 -15.7194 450.5 -54.6616 62.697 -45.2277 -1269.25 ENERGY: 3590300 6292.4235 12302.5608 5056.2024 262.8367 -113236.0355 1041.5175 2.2337 0.0000 35257.4124 -53020.8485 308.9035 -88278.2609 -52836.5679 308.9889 -12166.0325 90.2954 455333.5056 -28.9359 -30.4502 SMD 3590400 -17.7129 -9.80291 -29.8297 0 0 -48.3756 PRESSURE: 3590400 -12022.2 38.4386 -128.323 38.4386 -12006 -124.875 -142.756 -140.026 -13443 GPRESSURE: 3590400 408.892 -29.9093 -50.8531 67.8448 579.564 -77.1731 17.2109 -139.678 -1345.41 PRESSAVG: 3590400 657.953 -78.2491 41.0622 -78.2491 513.263 38.1494 16.0657 31.0397 -1147.81 GPRESSAVG: 3590400 654.581 -72.3529 25.8315 -67.3436 533.88 34.8231 14.7828 26.5316 -1154.21 ENERGY: 3590400 6441.5647 12299.9654 4987.5153 259.6958 -113846.3645 1522.2115 2.8033 0.0000 35242.7412 -53089.8673 308.7750 -88332.6085 -52905.8705 309.3273 -12490.3834 -118.9861 454546.1756 7.8030 11.4179 SMD 3590500 -18.0872 -9.60392 -29.8404 0 0 -47.7036 PRESSURE: 3590500 -11773.6 151.821 -322.362 151.821 -11577.8 37.8062 -329.888 19.1957 -12988.1 GPRESSURE: 3590500 663.468 131.449 90.9894 20.8705 518.104 154.573 13.2249 123.465 -1065.38 PRESSAVG: 3590500 755.426 -95.6901 45.5035 -95.6901 560.563 -84.9729 35.136 -102.754 -1164.98 GPRESSAVG: 3590500 762.529 -103.444 55.167 -105.053 545.679 -86.2622 39.2735 -114.464 -1165.33 ENERGY: 3590500 6359.4062 12232.8189 5105.2532 251.4933 -113543.0268 1247.0976 2.7058 0.0000 35164.8074 -53179.4443 308.0922 -88344.2518 -52991.3126 309.7614 -12113.1435 38.7306 455802.8504 50.3370 47.6249 SMD 3590600 -18.3202 -9.01033 -30.0253 0 0 -34.9272 PRESSURE: 3590600 -11339.9 -271.359 135.006 -271.359 -11360.9 -112.078 135.334 -139.263 -13385.6 GPRESSURE: 3590600 783.448 -127.035 55.6095 -116.512 708.543 -73.5912 23.4683 -124.468 -1233.64 PRESSAVG: 3590600 689.096 -100.897 46.7317 -100.897 367.512 -116.432 49.1592 -142.847 -1092.07 GPRESSAVG: 3590600 682.53 -95.5787 28.1403 -114.231 371.369 -105.002 53.9105 -138.348 -1095.67 ENERGY: 3590600 6402.2125 12299.1326 5016.5068 228.3386 -113838.4550 1392.1338 2.9608 0.0000 35306.2562 -53190.9137 309.3315 -88497.1699 -53004.9625 308.5368 -12028.7953 86.1158 455032.0739 -11.8196 -13.9245 SMD 3590700 -18.3179 -8.79704 -29.4937 0 0 -71.9313 PRESSURE: 3590700 -11257.5 31.0136 233.349 31.0136 -11762.4 -163.507 221.853 -192.087 -13866.5 GPRESSURE: 3590700 543.408 113.289 174.791 -10.4987 281.307 -105.804 161.367 -223.385 -1433 PRESSAVG: 3590700 772.688 -108.426 124.778 -108.426 461.333 35.1323 115.311 6.7437 -1280.77 GPRESSAVG: 3590700 775.838 -110.336 131.241 -98.1031 464.358 31.6386 110.614 2.25277 -1266.18 ENERGY: 3590700 6296.3983 12164.6383 4975.6873 248.6287 -113309.3515 1062.1668 2.8845 0.0000 35229.1853 -53329.7623 308.6562 -88558.9476 -53138.5417 308.3577 -12295.4424 -202.7627 455456.2884 -15.5823 -8.6602 SMD 3590800 -18.2077 -8.96771 -29.3867 0 0 -79.4344 PRESSURE: 3590800 -10511.9 43.6566 60.8403 43.6566 -11047.5 -246.545 45.7217 -274.064 -13082.8 GPRESSURE: 3590800 1058.82 -35.2627 25.1639 -15.5558 836.894 -179.521 88.3204 -101.255 -761.355 PRESSAVG: 3590800 841.547 -22.3585 -26.0986 -22.3585 391.059 31.9977 -39.1202 5.72378 -1266.49 GPRESSAVG: 3590800 841.21 -32.8104 -20.4915 -13.4873 384.512 26.303 -38.1072 14.5469 -1267.45 ENERGY: 3590800 6363.7335 12230.5699 5012.3870 237.2430 -113602.7563 1424.0023 2.5322 0.0000 35120.9900 -53211.2983 307.7083 -88332.2883 -53024.4661 307.9185 -11547.3946 378.1212 455480.6263 -11.2962 -13.9082 SMD 3590900 -17.5414 -9.50108 -29.6637 0 0 -60.2595 PRESSURE: 3590900 -11628 66.7738 319.362 66.7738 -12060.9 265.07 306.502 248.052 -13615.1 GPRESSURE: 3590900 410.284 11.4918 323.27 7.94621 142.248 211.263 91.8024 48.0006 -1272.62 PRESSAVG: 3590900 836.137 -29.424 -15.6281 -29.424 396.936 96.6154 -30.6826 72.8324 -1134.84 GPRESSAVG: 3590900 839.818 -18.5448 -27.803 -43.5315 406.806 103.969 -32.429 68.5586 -1145.6 ENERGY: 3590900 6389.3308 12266.9540 5022.5531 253.6835 -113589.2688 1027.2384 2.7546 0.0000 35312.6250 -53314.1295 309.3873 -88626.7545 -53123.6831 308.8247 -12434.6501 -240.0300 456454.0422 32.7426 33.6741 SMD 3591000 -17.4379 -9.54434 -30.0185 0 0 -35.6771 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3591000 -10977.5 -445.845 -88.0956 -445.845 -11660.1 178.869 -106.468 165.474 -13209.5 GPRESSURE: 3591000 1214.12 -260.757 115.244 -305.042 794.068 143.2 -21.5255 -24.5323 -911.894 PRESSAVG: 3591000 732.26 -65.4218 7.17228 -65.4218 428.61 121.32 -11.4277 104.827 -1155.74 GPRESSAVG: 3591000 739.368 -57.3257 18.0501 -59.8954 419.333 108.522 -19.165 100.707 -1150.56 TIMING: 3591000 CPU: 83581.8, 0.0232282/step Wall: 83581.8, 0.0232282/step, 15.5435 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3591000 6410.3315 12250.5330 4962.6919 261.1484 -114036.1980 1544.9536 3.4722 0.0000 35232.2760 -53370.7913 308.6833 -88603.0673 -53184.9208 308.8615 -11949.0127 365.4306 454813.2664 1.7087 2.7153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3591000 WRITING COORDINATES TO DCD FILE AT STEP 3591000 WRITING COORDINATES TO RESTART FILE AT STEP 3591000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3591000 FINISHED WRITING RESTART VELOCITIES SMD 3591100 -17.6571 -9.44533 -29.3598 0 0 -81.5151 PRESSURE: 3591100 -12076.1 155.077 -114.305 155.077 -12727.8 57.3337 -122.969 63.3909 -13513.4 GPRESSURE: 3591100 69.0044 78.7296 -47.8035 69.9777 -242.519 -98.2436 -7.84664 65.4481 -1664.95 PRESSAVG: 3591100 805.854 -66.0071 55.6838 -66.0071 449.353 88.4723 44.2658 86.7684 -1182.32 GPRESSAVG: 3591100 804.956 -79.9042 63.2401 -62.9791 459.081 94.9914 37.9036 84.2591 -1194.08 ENERGY: 3591100 6292.7105 12405.7725 4972.5765 241.0526 -113476.1099 992.0979 3.6405 0.0000 35295.1128 -53273.1465 309.2338 -88568.2593 -53087.4011 308.8920 -12772.4186 -612.8229 456944.7837 24.2969 23.3203 SMD 3591200 -17.9264 -9.54588 -29.2547 0 0 -88.8878 PRESSURE: 3591200 -11579 -120.456 21.6505 -120.456 -12249.7 278.177 8.73895 286.974 -13497.3 GPRESSURE: 3591200 700.811 74.2711 -175.891 1.81899 325.402 114.34 -96.0472 143.787 -1588.75 PRESSAVG: 3591200 633.171 -44.6742 14.6542 -44.6742 401.471 121.852 4.65606 129.211 -1020.24 GPRESSAVG: 3591200 628.747 -27.8686 14.236 -52.2914 389.346 124.521 14.7915 140.334 -1009.67 ENERGY: 3591200 6415.6186 12289.5403 4973.1143 239.2349 -113616.6382 1106.3657 2.4389 0.0000 35264.2189 -53326.1066 308.9632 -88590.3255 -53139.8837 308.7161 -12442.0180 -187.5137 456637.4208 4.8025 2.8078 SMD 3591300 -18.2833 -9.70791 -29.6823 0 0 -59.2438 PRESSURE: 3591300 -11593.1 -477.317 -328.645 -477.317 -12564.8 256.502 -346.889 251.712 -12833.5 GPRESSURE: 3591300 801.355 -437.997 -184.492 -355.163 254.803 38.6701 -323.423 207.789 -985.137 PRESSAVG: 3591300 763.647 -88.6419 -44.8643 -88.6419 404.917 19.2757 -57.7728 23.0494 -1156.98 GPRESSAVG: 3591300 758.26 -106.58 -47.3421 -84.1165 415.004 20.2137 -60.4058 18.9423 -1164.79 ENERGY: 3591300 6362.0913 12192.2724 4930.4871 241.3644 -113928.6772 1474.7438 1.8853 0.0000 35318.6808 -53407.1523 309.4403 -88725.8331 -53220.3985 308.4017 -12330.4686 23.6737 455587.3807 3.8608 2.8246 SMD 3591400 -18.3197 -9.69347 -29.5062 0 0 -71.5488 PRESSURE: 3591400 -11869.3 85.7991 -142.268 85.7991 -11806.2 107.263 -181.394 90.0998 -13662.6 GPRESSURE: 3591400 665.84 -8.95995 83.9111 68.9334 432.747 60.3603 89.7801 -32.5511 -1256.56 PRESSAVG: 3591400 703.622 8.01154 -39.9289 8.01154 424.596 87.8397 -65.6972 78.8204 -1050.52 GPRESSAVG: 3591400 713.121 11.3103 -48.367 11.7966 415.595 72.9096 -52.5048 77 -1050.29 ENERGY: 3591400 6360.7414 12379.3946 4999.7844 250.9907 -113651.4151 1184.7347 3.4009 0.0000 35155.5903 -53316.7781 308.0114 -88472.3684 -53135.5174 308.9667 -12446.0469 -52.6588 455720.9004 25.9003 26.1407 SMD 3591500 -18.2801 -9.61205 -29.7166 0 0 -56.9984 PRESSURE: 3591500 -11958.7 283.542 -291.407 283.542 -12210.5 88.8874 -318.506 69.4039 -13604.6 GPRESSURE: 3591500 448.252 79.15 -262.656 263.546 138.313 43.0933 -278.747 -21.5121 -1200.6 PRESSAVG: 3591500 701.523 -35.7949 -8.40199 -35.7949 415.617 80.5289 -38.1774 62.6916 -1089.39 GPRESSAVG: 3591500 694.475 -31.0101 -7.2446 -45.4312 409.327 85.702 -45.9188 61.43 -1077.75 ENERGY: 3591500 6388.3138 12220.9918 4942.0904 227.4551 -113616.1802 1290.1295 2.9213 0.0000 35126.6441 -53417.6341 307.7578 -88544.2782 -53236.3903 308.6811 -12591.2691 -204.6797 456502.6576 9.2505 8.6844 SMD 3591600 -17.8685 -9.97752 -29.8684 0 0 -46.5248 PRESSURE: 3591600 -11399.1 38.343 -110.007 38.343 -11799.3 345.132 -128.212 332.071 -13393.4 GPRESSURE: 3591600 931.824 -13.6443 13.2358 -103.874 402.976 378.686 -127.636 212.487 -1114.39 PRESSAVG: 3591600 687.638 126.013 11.5676 126.013 435.822 114.069 -7.55611 96.5741 -1100.84 GPRESSAVG: 3591600 694.338 134.352 23.4493 124.896 444.083 126.408 -0.3616 102.802 -1104.23 ENERGY: 3591600 6419.1735 12302.7094 5008.8334 258.5739 -113637.2189 1323.4759 1.9860 0.0000 34911.0599 -53411.4069 305.8690 -88322.4668 -53229.2034 308.0751 -12197.2917 73.4687 456493.3279 7.5406 11.3965 SMD 3591700 -18.0175 -9.71232 -29.7319 0 0 -56.077 PRESSURE: 3591700 -11936.4 18.1794 -39.6339 18.1794 -11657.7 469.382 -59.0932 454.476 -12694.8 GPRESSURE: 3591700 797.935 -23.1856 17.7353 -47.7225 627.428 336.331 -172.049 128.186 -740.229 PRESSAVG: 3591700 702.701 51.1251 64.99 51.1251 434.519 139.69 46.3084 124.143 -1111.8 GPRESSAVG: 3591700 695.143 36.0971 60.3715 58.6734 440.611 135.279 36.8855 118.502 -1126.62 ENERGY: 3591700 6319.1362 12256.8054 5010.9121 243.3517 -113692.0466 1367.2776 2.1547 0.0000 35027.5020 -53464.9069 306.8892 -88492.4089 -53284.8194 307.0758 -12096.2921 228.3783 455619.5946 8.4739 3.0437 SMD 3591800 -17.7781 -9.41306 -29.417 0 0 -78.0277 PRESSURE: 3591800 -12017.9 142.48 -24.18 142.48 -11988.5 337.129 -31.7018 326.356 -12980.6 GPRESSURE: 3591800 566.9 127.085 -77.9742 43.6149 485.74 208.258 -109.851 0.63878 -736.817 PRESSAVG: 3591800 639.07 17.1214 -10.4633 17.1214 421.777 82.051 -22.2851 71.9226 -1038.38 GPRESSAVG: 3591800 644.069 16.3136 -3.32695 20.8022 413.025 78.9124 -23.0832 75.5196 -1034.61 ENERGY: 3591800 6392.9210 12347.6670 5006.1926 262.0000 -113679.3769 1393.9802 1.4735 0.0000 34890.0852 -53385.0574 305.6852 -88275.1426 -53200.3505 307.3947 -12328.9761 105.2743 456872.4961 7.4889 7.4953 SMD 3591900 -17.6256 -9.53647 -29.026 0 0 -105.26 PRESSURE: 3591900 -11406.9 83.5063 81.2996 83.5063 -12004.7 438.968 55.5946 433.821 -13026.4 GPRESSURE: 3591900 818.416 -15.0566 -118.665 -53.1419 507.045 161.449 32.3766 169.774 -968.593 PRESSAVG: 3591900 741.942 -30.5871 108.574 -30.5871 371.733 41.9842 94.4045 33.2964 -1161.32 GPRESSAVG: 3591900 728.709 -30.772 100.303 -38.2691 377.638 48.4951 97.9019 41.7269 -1154.63 ENERGY: 3591900 6418.6414 12184.7130 4996.5629 234.5146 -113773.1259 1385.2696 1.7366 0.0000 35186.5312 -53365.1567 308.2825 -88551.6878 -53181.7071 308.0508 -12145.9965 118.9560 456128.9761 -15.8822 -16.0943 SMD 3592000 -17.9931 -9.83987 -29.2072 0 0 -92.7419 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3592000 -11747.3 216.478 433.602 216.478 -12028.7 282.137 415 262.64 -12955.2 GPRESSURE: 3592000 628.613 114.415 294.472 170.946 274.054 232.942 154.804 72.0136 -952.866 PRESSAVG: 3592000 660.193 93.0662 54.7076 93.0662 409.26 81.4835 29.4756 67.4962 -992.339 GPRESSAVG: 3592000 661.945 96.5555 61.1947 97.8034 405.699 78.3465 12.1516 52.4011 -997.381 TIMING: 3592000 CPU: 83605.1, 0.0232885/step Wall: 83605.1, 0.0232885/step, 15.5774 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3592000 6363.4248 12238.7173 4970.1128 245.6768 -113559.4027 1203.4425 2.7548 0.0000 35237.1422 -53298.1315 308.7259 -88535.2737 -53109.6915 309.0193 -12243.7307 -16.7330 455679.2024 25.7047 23.4207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3592000 WRITING COORDINATES TO DCD FILE AT STEP 3592000 WRITING COORDINATES TO RESTART FILE AT STEP 3592000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3592000 FINISHED WRITING RESTART VELOCITIES SMD 3592100 -17.468 -9.80331 -29.1223 0 0 -98.7108 PRESSURE: 3592100 -11662.9 93.3015 231.325 93.3015 -12336.3 69.6398 215.8 49.7605 -13584.5 GPRESSURE: 3592100 772.635 156.266 170.453 48.3439 68.478 58.6553 199.164 123.886 -1613.81 PRESSAVG: 3592100 705.85 72.4234 70.829 72.4234 365.128 80.9574 52.0882 62.093 -1018.34 GPRESSAVG: 3592100 707.46 75.6885 58.3908 71.1962 357.2 84.6107 75.2484 56.5975 -1009.34 ENERGY: 3592100 6411.8201 12306.4021 4956.4843 244.8016 -113564.9561 1253.1689 2.2334 0.0000 35174.1001 -53215.9456 308.1736 -88390.0457 -53032.6847 308.7034 -12527.9040 -257.5654 455673.0540 17.5462 18.4392 SMD 3592200 -17.4302 -9.73648 -29.8881 0 0 -45.5684 PRESSURE: 3592200 -11257.1 110.159 318.895 110.159 -11044.6 72.7771 297.768 55.7978 -12737 GPRESSURE: 3592200 1009.13 39.4209 129.415 0.947371 1085.19 27.8858 69.0299 64.6535 -706.392 PRESSAVG: 3592200 715.011 31.8097 -30.246 31.8097 328.207 82.9309 -47.5019 62.4291 -1120.45 GPRESSAVG: 3592200 721.422 34.0431 -26.933 34.3407 332.625 83.7263 -54.6769 67.2522 -1122.33 ENERGY: 3592200 6469.3660 12252.8485 5029.8648 251.2670 -113692.3952 1530.5073 2.0152 0.0000 34872.8505 -53283.6758 305.5342 -88156.5263 -53106.2791 308.2679 -11679.5563 462.6446 455363.2872 -25.7432 -22.7614 LDB: ============= START OF LOAD BALANCING ============== 83654.2 LDB: ============== END OF LOAD BALANCING =============== 83654.2 SMD 3592300 -17.1244 -9.85512 -29.6876 0 0 -59.5699 PRESSURE: 3592300 -11307.8 -290.621 -496.489 -290.621 -11852.3 14.2022 -508.368 0.00629365 -13634.4 GPRESSURE: 3592300 703.855 -113.165 -206.59 -119.618 330.953 176.29 -239.558 -22.3699 -1572.13 PRESSAVG: 3592300 602.808 6.10414 -14.933 6.10414 499.728 73.1276 -31.8098 56.6347 -1188.7 GPRESSAVG: 3592300 601.817 1.30187 -13.9683 10.7375 503.935 69.1646 -26.1502 61.1871 -1186.02 ENERGY: 3592300 6427.8636 12181.8258 5034.2778 233.7395 -113466.8358 1145.9486 1.5961 0.0000 35103.4967 -53338.0878 307.5550 -88441.5845 -53155.8781 308.3563 -12264.8420 -179.1090 455872.7863 -28.7215 -26.7561 LDB: ============= START OF LOAD BALANCING ============== 83656.5 LDB: TIME 83656.5 LOAD: AVG 1.53991 MAX 1.59312 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25837 LDB: TIME 83656.5 LOAD: AVG 1.53991 MAX 1.59312 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25837 LDB: ============== END OF LOAD BALANCING =============== 83656.5 SMD 3592400 -17.166 -9.78999 -29.244 0 0 -90.4592 PRESSURE: 3592400 -11589.8 -249.153 -226.973 -249.153 -11958 85.6185 -258.279 66.6946 -13427 GPRESSURE: 3592400 876.8 -185.159 -48.9628 -235.344 428.705 33.6995 -107.137 -54.2443 -1122.29 PRESSAVG: 3592400 800.567 -79.6611 -14.825 -79.6611 446.504 130.067 -36.8254 112.878 -1176.49 GPRESSAVG: 3592400 799.608 -72.7471 -15.1781 -85.7048 443.647 135.087 -36.7413 109.554 -1170.15 ENERGY: 3592400 6399.3682 12410.3668 5008.4328 243.6568 -113404.8539 956.7011 3.2617 0.0000 35179.3173 -53203.7492 308.2193 -88383.0665 -53018.0284 308.1625 -12324.9333 61.0718 454526.4318 23.5266 24.3677 SMD 3592500 -17.4167 -9.71897 -29.269 0 0 -88.7962 PRESSURE: 3592500 -11784.3 -361.677 -44.3219 -361.677 -12050.2 244.447 -65.9888 228.117 -14185.8 GPRESSURE: 3592500 475.183 -64.5728 -166.104 -264.579 113.414 -19.2946 -155.848 6.73691 -1900.36 PRESSAVG: 3592500 760.549 -35.4603 -113.641 -35.4603 472.162 41.3107 -141.278 22.4428 -1121.52 GPRESSAVG: 3592500 760.015 -48.3141 -117.667 -43.3367 471.195 27.0523 -144.241 31.4999 -1131.08 ENERGY: 3592500 6370.8361 12323.7458 5027.6009 250.7574 -113330.0032 883.2787 1.5553 0.0000 35216.3867 -53255.8423 308.5441 -88472.2290 -53065.4891 308.8590 -12673.4397 -437.2546 455319.9231 37.0623 33.3781 SMD 3592600 -17.5779 -9.39257 -29.4433 0 0 -76.7532 PRESSURE: 3592600 -10819.3 -216.75 32.985 -216.75 -11849.1 -110.76 10.2358 -119.66 -13248 GPRESSURE: 3592600 1338.74 -136.068 44.5715 -79.9818 464.119 -111.854 -103.53 -100.286 -893.368 PRESSAVG: 3592600 839.958 -123.143 -111.642 -123.143 365.401 108.724 -138.174 95.8949 -1192.76 GPRESSAVG: 3592600 839.513 -111.712 -106.854 -116.246 369.541 120.87 -146.263 77.4634 -1194.27 ENERGY: 3592600 6309.4308 12285.4155 5076.3258 263.2220 -113373.5486 995.3224 1.9933 0.0000 35268.0268 -53173.8120 308.9965 -88441.8388 -52990.4989 309.3145 -11972.1422 303.1652 455102.4129 4.1997 4.9287 SMD 3592700 -17.5798 -9.3864 -29.2577 0 0 -89.7154 PRESSURE: 3592700 -11145.3 -59.3177 39.9597 -59.3177 -11944.4 41.2926 10.0974 32.5027 -13142.7 GPRESSURE: 3592700 995.604 78.1414 1.68758 -32.8622 511.881 111.185 -231.169 -141.021 -1013.36 PRESSAVG: 3592700 809.035 -22.3499 -118.817 -22.3499 352.51 27.7028 -143.684 18.4274 -1150.34 GPRESSAVG: 3592700 813.348 -24.9067 -121.508 -26.4651 352.55 34.88 -143.594 26.3769 -1154.96 ENERGY: 3592700 6332.4455 12320.4449 5018.1892 257.9060 -113605.1253 1220.6302 1.7587 0.0000 35343.4456 -53110.3053 309.6573 -88453.7509 -52920.9915 309.0262 -12077.4935 164.7071 455321.7134 3.7356 3.6447 SMD 3592800 -18.2924 -8.88018 -29.1002 0 0 -100.729 PRESSURE: 3592800 -11112.3 -120.745 -409.176 -120.745 -12125.8 -127.456 -436.686 -142.785 -13553.3 GPRESSURE: 3592800 767.751 139.35 -332.557 77.959 117.25 -218.654 -433.936 -320.916 -1628.4 PRESSAVG: 3592800 786.858 -45.1453 -153.636 -45.1453 446.019 44.7251 -184.479 31.2619 -1159.13 GPRESSAVG: 3592800 782.729 -44.919 -146.336 -40.143 446.034 33.7978 -189.537 33.9036 -1153.58 ENERGY: 3592800 6338.5016 12332.8746 4976.2218 246.8086 -113373.3365 1034.8477 1.9420 0.0000 35222.8671 -53219.2731 308.6009 -88442.1402 -53033.5075 309.4456 -12263.8242 -247.7988 455620.8967 24.5820 25.0606 SMD 3592900 -18.0084 -9.16167 -29.173 0 0 -95.7455 PRESSURE: 3592900 -11465.2 -130.198 -263.658 -130.198 -11366.5 99.2658 -275.552 94.7312 -13111.3 GPRESSURE: 3592900 909.793 13.9358 -122.295 139.403 742.129 38.4638 -216.519 68.8058 -769.221 PRESSAVG: 3592900 787.958 11.2209 -149.878 11.2209 506.723 34.125 -171.365 24.1434 -1192.3 GPRESSAVG: 3592900 800.339 0.569949 -162.283 13.2482 497.449 34.3675 -166.916 13.587 -1195.15 ENERGY: 3592900 6393.6436 12277.8832 5015.8883 248.7497 -113766.2073 1380.9256 2.9201 0.0000 35217.2338 -53228.9630 308.5515 -88446.1968 -53043.0153 308.5529 -11981.0172 294.2335 455454.3408 34.1275 34.2123 SMD 3593000 -17.5208 -9.69729 -29.5433 0 0 -70.0836 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3593000 -11580.8 -147.872 -165.513 -147.872 -11626.3 122.372 -170.1 116.373 -13061.7 GPRESSURE: 3593000 749.307 -148.708 1.01219 -230.971 408.884 59.5992 -65.0315 31.2111 -907.442 PRESSAVG: 3593000 765.056 -51.9293 -85.5076 -51.9293 451.369 7.2898 -94.1329 2.52589 -1224.89 GPRESSAVG: 3593000 759.735 -43.8249 -79.5782 -52.1808 457.677 9.92965 -102.344 26.5735 -1219.96 TIMING: 3593000 CPU: 83628.3, 0.0232253/step Wall: 83628.3, 0.0232253/step, 15.5287 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3593000 6290.6172 12135.4719 5035.8980 231.4987 -113773.2092 1356.1680 1.2837 0.0000 35506.5664 -53215.7053 311.0865 -88722.2717 -53019.2682 309.3576 -12089.5858 83.5828 455588.6260 -2.8223 -0.8491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3593000 WRITING COORDINATES TO DCD FILE AT STEP 3593000 WRITING COORDINATES TO RESTART FILE AT STEP 3593000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3593000 FINISHED WRITING RESTART VELOCITIES SMD 3593100 -17.3761 -9.15112 -29.3871 0 0 -81.0085 PRESSURE: 3593100 -11836.5 66.6909 -93.7165 66.6909 -11241.2 -231.295 -123.996 -233.709 -13495.1 GPRESSURE: 3593100 540.773 7.04684 129.101 27.407 1107.21 -165.042 215.699 -253.506 -1414.86 PRESSAVG: 3593100 691.364 -7.70729 -133.553 -7.70729 529.7 -37.4717 -152.638 -41.0688 -1247.3 GPRESSAVG: 3593100 685.861 -18.3046 -126.817 -2.50664 532.407 -25.5294 -148.522 -48.7105 -1245.14 ENERGY: 3593100 6410.5047 12354.1053 5024.2692 230.9853 -113566.9706 1311.2550 1.5422 0.0000 34976.0500 -53258.2588 306.4384 -88234.3088 -53073.8240 308.4852 -12190.9654 77.7077 455576.9998 -8.7456 -8.9567 SMD 3593200 -17.5498 -9.20527 -29.3134 0 0 -86.1945 PRESSURE: 3593200 -11843.1 44.5761 -236.588 44.5761 -12043.5 -56.6545 -264.923 -67.7499 -13951.2 GPRESSURE: 3593200 497.238 103.571 -141.158 -62.6242 478.416 -2.46239 -133.051 -194.026 -1597 PRESSAVG: 3593200 711.25 31.6383 -88.2998 31.6383 574.949 -33.2712 -117.791 -41.1624 -1170.63 GPRESSAVG: 3593200 716.081 39.4951 -85.726 26.0477 574.577 -54.2876 -109.484 -35.6966 -1179.11 ENERGY: 3593200 6408.1549 12293.1617 5008.6970 261.0148 -113579.4346 1259.5068 1.5494 0.0000 35108.1862 -53239.1638 307.5961 -88347.3500 -53050.9121 308.8358 -12612.6271 -207.1154 456469.4968 38.5226 37.1825 SMD 3593300 -17.4976 -9.62131 -29.7029 0 0 -59.2027 PRESSURE: 3593300 -11449.4 23.2203 -14.0018 23.2203 -11740 -93.4555 -35.6785 -95.6393 -13680.8 GPRESSURE: 3593300 1014.53 -10.7185 -42.2478 -41.9651 471.331 -175.897 129.714 -122.476 -1252.04 PRESSAVG: 3593300 833.947 -78.4563 13.5888 -78.4563 503.675 -13.1977 -13.4552 -16.2203 -1322.18 GPRESSAVG: 3593300 818.118 -83.26 1.29935 -84.9255 502.327 -2.4002 -9.61622 -28.2242 -1320.37 ENERGY: 3593300 6436.1040 12168.1124 5006.6828 243.6994 -113656.4635 1394.4961 1.0069 0.0000 35130.5582 -53275.8036 307.7921 -88406.3618 -53096.7662 308.7366 -12290.0742 77.9398 455611.4187 5.1483 0.0254 SMD 3593400 -17.3772 -9.63975 -29.8647 0 0 -48.0292 PRESSURE: 3593400 -10922.1 -96.7144 -380.496 -96.7144 -11112 -93.275 -394.192 -96.8048 -12855.5 GPRESSURE: 3593400 1070.33 118.744 -209.444 132.32 807.111 23.4503 -125.718 -73.5665 -523.58 PRESSAVG: 3593400 794.673 -126.406 -107.237 -126.406 454.894 -60.766 -120.897 -64.2294 -1218.17 GPRESSAVG: 3593400 801.234 -120.079 -108.33 -118.151 452.214 -59.5277 -124.31 -55.8022 -1216.54 ENERGY: 3593400 6393.1935 12188.1062 4986.3541 235.6762 -113413.0020 1165.8754 0.6450 0.0000 35152.3549 -53290.7967 307.9831 -88443.1517 -53114.7109 308.3339 -11629.8653 451.2858 455530.9327 10.4649 12.3014 SMD 3593500 -17.5944 -9.58354 -29.9444 0 0 -42.5613 PRESSURE: 3593500 -11569.5 -173.069 -415.977 -173.069 -12112.3 17.7591 -422.376 14.6689 -13307 GPRESSURE: 3593500 309.537 -14.9011 -280.369 -36.9647 -186.469 -76.8948 -174.909 8.89859 -1227.44 PRESSAVG: 3593500 759.221 -97.3333 -196.382 -97.3333 360.529 33.3949 -205.368 31.6688 -1197.85 GPRESSAVG: 3593500 763.076 -83.962 -189.127 -97.1238 361.643 27.7915 -206.166 24.2803 -1198.99 ENERGY: 3593500 6396.5169 12132.4880 5019.0225 238.6829 -113569.5533 1266.1147 0.8713 0.0000 35201.6737 -53314.1832 308.4152 -88515.8570 -53126.9442 308.2492 -12329.5839 -368.1230 456159.2284 -26.0341 -24.7574 SMD 3593600 -17.4731 -9.81872 -29.6641 0 0 -62.1097 PRESSURE: 3593600 -11564.8 -172.132 -31.5386 -172.132 -11822.6 -6.04108 -45.661 -11.1489 -13196.1 GPRESSURE: 3593600 752.103 109.571 91.8486 -9.57782 630.075 48.543 126.563 22.5051 -953.716 PRESSAVG: 3593600 655.695 -32.1628 -79.1233 -32.1628 425.85 -13.2382 -88.5372 -16.7342 -1067.83 GPRESSAVG: 3593600 660.742 -30.4917 -78.5553 -38.6176 432.235 -11.1209 -88.7878 -20.3648 -1067.65 ENERGY: 3593600 6366.6509 12218.8872 5005.9239 247.1892 -113762.2469 1555.1636 2.2213 0.0000 35007.0775 -53359.1333 306.7102 -88366.2108 -53178.3036 308.5590 -12194.5283 142.8205 455871.2270 4.5725 8.4428 SMD 3593700 -17.4513 -9.39607 -29.6809 0 0 -61.01 PRESSURE: 3593700 -11937.1 76.7022 -211.251 76.7022 -12417.4 403.465 -235.386 401.451 -13317.1 GPRESSURE: 3593700 418.493 75.9169 68.6874 78.8778 -187.932 335.799 -92.0503 310.304 -1129.85 PRESSAVG: 3593700 747.708 31.4496 -82.5924 31.4496 415.466 -2.15528 -102.874 -4.76033 -1120.31 GPRESSAVG: 3593700 741.207 29.0077 -82.3009 33.1514 419.431 -0.912167 -110.745 2.21169 -1124.69 ENERGY: 3593700 6424.8285 12310.2942 4908.0151 234.8270 -113555.3362 1192.7615 2.2027 0.0000 35147.4328 -53334.9744 307.9399 -88482.4072 -53150.3170 308.6898 -12557.1679 -299.7614 456340.8410 14.2879 11.9815 SMD 3593800 -17.7083 -9.55737 -29.5096 0 0 -72.9777 PRESSURE: 3593800 -11895.7 -45.929 -10.2157 -45.929 -12181.6 195.182 -22.3648 187.183 -13486.6 GPRESSURE: 3593800 682.138 100.003 61.8221 76.959 119.297 25.9547 3.5118 46.3811 -1211.96 PRESSAVG: 3593800 687.883 61.6473 -95.1795 61.6473 386.989 95.1741 -113.092 92.0672 -1130.92 GPRESSAVG: 3593800 691.347 58.6459 -107.656 68.3281 379.945 95.4186 -101.432 88.3341 -1127.47 ENERGY: 3593800 6383.7734 12160.0212 5010.1695 223.4571 -113604.0508 1498.9657 0.8488 0.0000 35071.5458 -53255.2692 307.2751 -88326.8150 -53075.8334 308.1580 -12521.2833 -136.8420 456298.8406 -18.6833 -18.7250 SMD 3593900 -18.0637 -9.72661 -29.7568 0 0 -55.8764 PRESSURE: 3593900 -11683.5 222.446 -90.3702 222.446 -11804.8 -91.162 -107.017 -100.044 -13127.1 GPRESSURE: 3593900 692.937 6.48811 -18.9533 92.194 454.735 62.269 -93.9946 -68.8717 -867.074 PRESSAVG: 3593900 602.345 -41.4701 -157.109 -41.4701 489.543 19.4105 -174.951 9.61924 -1020.68 GPRESSAVG: 3593900 602.841 -46.9664 -148.346 -46.964 494.997 16.7434 -185.831 15.0171 -1026.09 ENERGY: 3593900 6306.9142 12217.9395 5066.6846 248.4441 -113676.2712 1319.5487 1.0106 0.0000 35254.0691 -53261.6604 308.8742 -88515.7295 -53071.9033 308.9313 -12205.0996 93.5328 456130.4265 23.7346 23.9164 SMD 3594000 -17.5778 -9.7939 -29.618 0 0 -65.5896 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3594000 -10926.1 -103.08 -212.305 -103.08 -11581.8 16.6301 -212.055 6.13362 -13061.4 GPRESSURE: 3594000 1105.83 -74.9649 -27.952 -13.7591 536.824 99.7451 -129.159 -24.3366 -943.962 PRESSAVG: 3594000 609.123 120.078 -98.8481 120.078 510.472 -41.8264 -106.212 -51.0494 -1100.87 GPRESSAVG: 3594000 602.149 119.622 -91.0149 121.459 502.026 -43.8739 -106.032 -52.1317 -1099.1 TIMING: 3594000 CPU: 83651.8, 0.0234354/step Wall: 83651.8, 0.0234354/step, 15.6626 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3594000 6353.5377 12164.2836 5022.7626 245.2214 -113755.2738 1494.9884 0.6505 0.0000 35092.5942 -53381.2354 307.4595 -88473.8296 -53191.0340 308.7430 -11856.3982 232.8958 456324.1264 6.2432 1.6905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3594000 WRITING COORDINATES TO DCD FILE AT STEP 3594000 WRITING COORDINATES TO RESTART FILE AT STEP 3594000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3594000 FINISHED WRITING RESTART VELOCITIES SMD 3594100 -17.3222 -9.83721 -29.8919 0 0 -46.6297 PRESSURE: 3594100 -11230.2 -50.589 -433.766 -50.589 -11618.2 -186.35 -437.011 -198.08 -13196.5 GPRESSURE: 3594100 789.319 105.845 -148.202 45.895 430.192 -143.231 -255.007 -296.907 -1105.8 PRESSAVG: 3594100 689.519 -10.1763 -140.308 -10.1763 513.174 28.6352 -138.896 18.6958 -1191.08 GPRESSAVG: 3594100 687.819 -10.2723 -146.354 -11.8592 514.808 33.6256 -128.396 24.5392 -1189.77 ENERGY: 3594100 6262.6752 12294.7789 5022.9709 241.7881 -113522.2155 1137.0604 1.1485 0.0000 35260.3729 -53301.4206 308.9295 -88561.7936 -53108.8094 307.7193 -12014.9591 37.9035 457007.0870 3.8728 4.2858 SMD 3594200 -17.5304 -9.7606 -29.5043 0 0 -73.6244 PRESSURE: 3594200 -11192.7 -248.454 -396.735 -248.454 -11776.9 -10.5033 -402.205 -21.0079 -13526 GPRESSURE: 3594200 609.667 -118.8 -196.376 -264.055 444.09 -174.771 -237.895 -132.246 -1329.07 PRESSAVG: 3594200 659.198 31.0299 -76.495 31.0299 463.463 10.0299 -82.4287 1.65578 -1144.58 GPRESSAVG: 3594200 664.332 26.4983 -73.6711 27.2277 464.669 2.13553 -89.8078 -8.01199 -1146.87 ENERGY: 3594200 6258.4010 12325.8910 5074.2670 251.7570 -113747.2365 1379.1983 1.7209 0.0000 35139.5006 -53316.5006 307.8705 -88456.0013 -53126.9736 307.8834 -12165.2208 -91.7721 456627.6391 -7.3056 -5.9579 SMD 3594300 -17.8485 -9.55072 -29.7477 0 0 -56.7832 PRESSURE: 3594300 -11017.1 267.874 42.6714 267.874 -11917 86.8604 27.6132 73.9204 -13860.5 GPRESSURE: 3594300 906.637 472.729 17.409 303.255 423.251 139.282 42.7627 -16.9418 -1422.64 PRESSAVG: 3594300 775.126 -17.0868 -108.413 -17.0868 448.008 -20.9199 -117.291 -34.2179 -1164.99 GPRESSAVG: 3594300 781.016 -8.32132 -116.577 -20.0554 447.505 -11.4219 -117.617 -43.0186 -1152.55 ENERGY: 3594300 6460.2386 12115.5757 5058.7355 251.5845 -113547.3995 1307.5680 2.1378 0.0000 35060.3963 -53291.1631 307.1774 -88351.5594 -53108.4202 307.8312 -12264.8674 -30.9164 456768.9645 19.3819 25.3243 SMD 3594400 -17.6716 -9.64353 -30.1108 0 0 -31.6287 PRESSURE: 3594400 -11055.2 -51.7701 -46.139 -51.7701 -11626.7 -153.891 -66.495 -172.261 -13301.4 GPRESSURE: 3594400 836.991 23.2275 22.6618 7.58114 721.882 -235.526 -139.746 -147.167 -1014.62 PRESSAVG: 3594400 682.819 -15.292 -80.3882 -15.292 422.716 -53.5272 -98.551 -67.8322 -1144.36 GPRESSAVG: 3594400 682.798 -22.4606 -73.7954 3.10259 422.958 -56.6659 -102.55 -70.0371 -1148.44 ENERGY: 3594400 6389.7741 12225.4697 5020.5807 236.3168 -113349.2016 1155.8426 2.6664 0.0000 35085.7981 -53232.7534 307.3999 -88318.5515 -53049.7797 308.9203 -11994.4031 181.4185 457624.2828 -12.9423 -14.2293 SMD 3594500 -17.5783 -9.73741 -30.183 0 0 -26.6822 PRESSURE: 3594500 -11776.2 -186.435 -90.1907 -186.435 -12464.9 -52.4932 -113.808 -63.6014 -13225.9 GPRESSURE: 3594500 428.804 -212.374 -61.2414 60.746 135.919 -184.987 -85.4282 -263.572 -1053.36 PRESSAVG: 3594500 653.602 5.46818 -123.045 5.46818 397.764 -53.5165 -146.093 -68.2961 -1067.44 GPRESSAVG: 3594500 655.006 1.19049 -130.758 -8.42316 395.236 -51.7921 -147.668 -57.6525 -1076.8 ENERGY: 3594500 6427.4007 12172.1760 5010.5668 249.4836 -113323.1069 1112.5332 1.6943 0.0000 35075.8228 -53273.4296 307.3125 -88349.2524 -53091.0673 308.8796 -12489.0042 -162.8791 456851.9474 -5.3562 -8.8512 SMD 3594600 -17.5738 -9.80991 -30.0815 0 0 -33.8033 PRESSURE: 3594600 -11221.4 -165.43 -78.0857 -165.43 -11506 68.412 -96.575 59.2529 -12986.7 GPRESSURE: 3594600 865.724 -59.2591 77.8215 -13.1909 556.996 109.285 -143.6 113.862 -844.508 PRESSAVG: 3594600 763.77 6.01217 -73.5503 6.01217 380.567 -59.6782 -93.3249 -67.5743 -1136.42 GPRESSAVG: 3594600 759.069 0.00384047 -67.5834 14.8715 376.435 -58.2668 -85.3111 -67.3546 -1135.63 ENERGY: 3594600 6410.2408 12203.5422 4977.6897 252.4067 -113443.8301 1234.3131 1.2885 0.0000 35096.6261 -53267.7230 307.4948 -88364.3491 -53078.2468 307.5301 -11904.7008 192.7375 456149.0485 2.6382 -0.0432 SMD 3594700 -17.3791 -9.64696 -29.9629 0 0 -42.1094 PRESSURE: 3594700 -11809.2 -197.318 -99.4328 -197.318 -12620.2 33.1355 -122.886 25.9801 -13688.5 GPRESSURE: 3594700 347.976 -92.1285 -96.4146 95.8694 -255.213 66.3145 -161.71 -126.382 -1623.72 PRESSAVG: 3594700 724.811 -17.8435 -31.0392 -17.8435 394.321 44.9746 -52.927 36.0111 -1044.67 GPRESSAVG: 3594700 721.458 -7.26552 -33.8951 -23.2313 398.123 45.5532 -50.1002 33.2092 -1040.51 ENERGY: 3594700 6436.8730 12164.8860 5039.1130 246.6065 -113273.5510 837.7323 1.6595 0.0000 35276.0582 -53270.6225 309.0669 -88546.6808 -53084.6559 308.7077 -12705.9562 -510.3175 457097.9921 24.8192 26.3583 SMD 3594800 -17.4049 -9.86883 -30.0785 0 0 -34.1498 PRESSURE: 3594800 -11671.6 -77.7619 423.358 -77.7619 -11947.7 256.443 400.352 247.339 -12934.6 GPRESSURE: 3594800 387.511 -44.1472 273.7 24.4155 435.302 52.0134 207.163 159.007 -1179.36 PRESSAVG: 3594800 685.164 -21.1657 -17.1432 -21.1657 416.784 81.6806 -43.7113 74.3646 -1144.36 GPRESSAVG: 3594800 685.468 -11.3305 -17.2604 -32.3587 417.252 71.6432 -45.6398 81.4951 -1141.91 ENERGY: 3594800 6334.2860 12261.0751 5059.4837 253.4948 -113530.1060 1064.8014 2.0118 0.0000 35286.5389 -53268.4141 309.1587 -88554.9531 -53081.2137 308.7511 -12184.6031 -118.8492 456828.9062 -14.1372 -13.0638 SMD 3594900 -17.6298 -9.64431 -29.4175 0 0 -80.1416 PRESSURE: 3594900 -11465.7 208.877 -298.425 208.877 -11937.7 -407.672 -316.629 -419.344 -13694.4 GPRESSURE: 3594900 578.516 -41.788 -176.038 89.6723 51.0683 -429.895 -174.906 -623.598 -1707.94 PRESSAVG: 3594900 795.975 64.649 -56.8389 64.649 361.193 -60.6025 -85.2724 -72.1964 -1125.02 GPRESSAVG: 3594900 797.353 37.2078 -50.6305 69.9192 364.524 -51.5315 -89.0628 -80.7356 -1125.6 ENERGY: 3594900 6406.2709 12116.6340 4963.3330 244.4409 -113426.6236 1188.1156 2.4914 0.0000 35144.9981 -53360.3397 307.9186 -88505.3377 -53179.5096 308.9790 -12365.9409 -359.4509 457261.5210 10.7164 12.0913 SMD 3595000 -17.9929 -9.05286 -29.487 0 0 -75.3869 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3595000 -11725.5 -12.0468 -317.14 -12.0468 -11822.6 419.78 -342.94 402.458 -13412.7 GPRESSURE: 3595000 298.149 -170.627 -234.989 -172.175 187.888 228.835 -71.7349 -103.257 -1239.03 PRESSAVG: 3595000 609.794 -65.2966 -76.911 -65.2966 374.825 -43.0288 -97.0206 -58.6589 -1106.62 GPRESSAVG: 3595000 609.751 -49.5801 -79.5712 -61.7856 375.698 -42.5147 -94.2869 -61.1051 -1103.58 TIMING: 3595000 CPU: 83675.2, 0.0234047/step Wall: 83675.2, 0.0234047/step, 15.6356 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3595000 6334.5188 12248.5976 4917.5697 242.2221 -113344.0785 1028.4434 3.6388 0.0000 35186.1052 -53382.9828 308.2788 -88569.0881 -53195.1225 308.4621 -12320.2446 -250.9983 457870.9047 -40.6670 -39.3769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3595000 WRITING COORDINATES TO DCD FILE AT STEP 3595000 WRITING COORDINATES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART VELOCITIES SMD 3595100 -18.0366 -9.2508 -29.4326 0 0 -79.231 PRESSURE: 3595100 -11368.8 -11.1155 -165.602 -11.1155 -12410.8 159.557 -189.723 137.283 -13613.4 GPRESSURE: 3595100 895.606 -210.456 -303.502 -79.3383 392.652 114.462 -116.808 137.354 -1282.18 PRESSAVG: 3595100 737.657 -48.2412 -93.0234 -48.2412 425.422 -62.2411 -120.091 -82.3903 -1137.52 GPRESSAVG: 3595100 743.812 -44.9954 -95.9272 -46.2022 434.587 -63.9561 -127.108 -77.4665 -1140.88 ENERGY: 3595100 6403.5470 12162.2014 4967.7117 256.3097 -113584.7358 1313.7016 2.6552 0.0000 35107.4932 -53371.1161 307.5900 -88478.6093 -53182.1782 307.5282 -12464.3194 2.0263 456842.1826 8.5186 12.5057 SMD 3595200 -18.0431 -9.27422 -29.5397 0 0 -71.8592 PRESSURE: 3595200 -12104.4 -87.6253 -456.043 -87.6253 -12405.5 -39.0015 -469.969 -59.7795 -13419.3 GPRESSURE: 3595200 258.558 -54.0639 -403.253 -233.374 -18.6398 -45.7709 -338.129 -147.618 -1168.33 PRESSAVG: 3595200 616.602 32.509 80.4338 32.509 306.782 -59.7621 60.0496 -81.4925 -1003.1 GPRESSAVG: 3595200 613.052 26.8211 81.7554 43.8395 302.742 -53.3434 63.862 -81.1981 -1006.22 ENERGY: 3595200 6308.0672 12213.9861 4986.2019 268.4430 -113651.5520 1363.4230 1.5576 0.0000 35092.1273 -53417.7458 307.4554 -88509.8731 -53232.6787 307.6471 -12643.0728 -309.4697 457193.3717 -26.5708 -30.1434 SMD 3595300 -18.2577 -9.19932 -29.5824 0 0 -68.9626 PRESSURE: 3595300 -11956.1 36.8054 -181.631 36.8054 -11975.5 -249.36 -193.691 -259.753 -12948.5 GPRESSURE: 3595300 409.07 77.92 -14.6395 38.2363 306.669 -236.311 -191.477 -11.5411 -866.472 PRESSAVG: 3595300 633.697 -11.3952 -12.4373 -11.3952 425.082 5.51188 -27.22 -11.934 -999.516 GPRESSAVG: 3595300 630.234 -11.818 -8.91627 -15.7525 420.471 4.40497 -32.898 -5.47006 -1004.22 ENERGY: 3595300 6349.8981 12073.7633 5016.7035 242.2257 -113477.0124 1267.7528 0.8714 0.0000 35141.9131 -53383.8845 307.8916 -88525.7976 -53196.7191 307.3081 -12293.3527 -50.2446 457236.8275 19.7539 15.4964 SMD 3595400 -18.0884 -9.32891 -29.6125 0 0 -66.9401 PRESSURE: 3595400 -11640.7 -205.526 -266.583 -205.526 -12003.7 -283.773 -280.787 -290.737 -12822.8 GPRESSURE: 3595400 702.778 58.6182 -34.6886 74.0095 247.085 -217.342 -68.1147 -18.564 -880.537 PRESSAVG: 3595400 576.845 0.57258 8.7519 0.57258 374.126 -73.0222 0.0297163 -81.1546 -987.923 GPRESSAVG: 3595400 574.973 7.64692 -0.938221 4.38723 376.609 -74.6898 9.94242 -86.3022 -986.269 ENERGY: 3595400 6370.4889 12276.9610 5041.1401 257.9878 -113768.5685 1399.2597 0.6420 0.0000 35064.9455 -53357.1435 307.2172 -88422.0890 -53170.7927 308.0871 -12155.7282 23.1086 456312.5678 -12.3175 -11.5622 SMD 3595500 -17.7829 -9.59536 -29.7696 0 0 -56.0947 PRESSURE: 3595500 -11699.4 -530.247 -352.976 -530.247 -12189.7 -169.641 -372.581 -174.717 -13382 GPRESSURE: 3595500 430.778 -170.651 22.0395 -60.3871 -88.2209 -38.7734 -209.851 -58.0276 -1499.05 PRESSAVG: 3595500 588.056 13.7633 -62.8005 13.7633 368.392 -124.23 -78.4797 -132.659 -928.682 GPRESSAVG: 3595500 602.609 11.3998 -48.6932 8.07038 366.119 -128.63 -85.9924 -126.794 -935.953 ENERGY: 3595500 6433.2703 12321.8251 5050.6863 249.2746 -113460.0671 1206.9171 1.0332 0.0000 34913.3743 -53283.6862 305.8893 -88197.0605 -53102.0839 307.8461 -12423.6708 -385.4967 457452.8042 9.2552 10.9251 SMD 3595600 -17.5869 -9.6912 -29.8737 0 0 -48.9306 PRESSURE: 3595600 -11315.2 -178.906 -117.926 -178.906 -11406.4 -406.032 -135.476 -421.09 -13103.1 GPRESSURE: 3595600 626.69 -196.422 -148.513 54.0725 595.819 -181.272 98.1241 -373.509 -1104.15 PRESSAVG: 3595600 726.647 -13.2168 43.1734 -13.2168 230.621 -78.2352 21.8984 -88.8696 -938.093 GPRESSAVG: 3595600 716.304 -25.6707 34.7676 -27.4021 239.063 -77.1997 31.9208 -89.173 -931.446 ENERGY: 3595600 6298.7045 12167.3179 5012.0569 277.9245 -113470.5945 1275.1853 1.0545 0.0000 35112.5216 -53325.8291 307.6341 -88438.3507 -53133.3250 307.5840 -11941.5788 39.4544 457223.8261 6.3917 7.9735 SMD 3595700 -17.8531 -9.73433 -29.6526 0 0 -64.3647 PRESSURE: 3595700 -11387 -87.9541 -140.168 -87.9541 -11948.5 73.2287 -163.953 62.9505 -13060 GPRESSURE: 3595700 855.791 -150.457 38.6205 -226.33 468.359 2.95871 -29.4858 -18.4258 -818.346 PRESSAVG: 3595700 630.502 -126.508 -94.007 -126.508 373.498 -48.7516 -117.437 -62.7829 -1014.78 GPRESSAVG: 3595700 634.649 -111.614 -93.0493 -115.598 371.009 -44.8254 -122.792 -70.0631 -1007.2 ENERGY: 3595700 6357.8683 12250.5294 5085.7758 251.5180 -113951.9119 1675.4267 1.0701 0.0000 35039.4506 -53290.2729 306.9939 -88329.7236 -53105.8360 307.9020 -12131.8582 168.6013 456965.2895 -3.5949 -0.5134 SMD 3595800 -17.7229 -9.67288 -29.3242 0 0 -87.2545 PRESSURE: 3595800 -11751.3 221.052 -89.3623 221.052 -11729.1 -219.389 -112.011 -225.832 -13451.3 GPRESSURE: 3595800 740.25 140.141 38.8206 62.7608 729.71 -205.48 105.094 -240.039 -951.05 PRESSAVG: 3595800 720.213 -14.3179 -31.0152 -14.3179 333.241 -89.3642 -54.0271 -99.6631 -1032.54 GPRESSAVG: 3595800 725.97 -24.5198 -29.5947 -17.0778 331.009 -94.174 -67.8439 -104.986 -1026.25 ENERGY: 3595800 6356.9694 12220.1889 5045.1834 241.5085 -113667.7970 1352.4768 1.5545 0.0000 35163.7956 -53286.1199 308.0833 -88449.9155 -53102.9444 307.7184 -12310.5446 172.9703 456803.6628 6.9715 10.2432 SMD 3595900 -17.4812 -9.34314 -29.401 0 0 -81.984 PRESSURE: 3595900 -11880.8 106.229 64.2203 106.229 -12069.3 -291.188 46.887 -302.105 -13302.3 GPRESSURE: 3595900 316.909 131.545 76.6874 81.5588 76.605 -20.0088 119.824 -189.758 -1255.28 PRESSAVG: 3595900 686.323 -9.33163 -8.03387 -9.33163 325.131 -160.228 -27.8668 -167.108 -942.142 GPRESSAVG: 3595900 673.917 0.870631 -12.3045 -1.73902 323.845 -155.111 -11.1693 -157.391 -949.476 ENERGY: 3595900 6319.8195 12223.4729 5057.3467 256.2423 -113460.4219 1311.0152 1.0209 0.0000 35038.1049 -53253.3994 306.9821 -88291.5044 -53068.9029 308.0262 -12417.4659 -287.2541 457706.0215 23.1039 16.0957 SMD 3596000 -17.3407 -9.64826 -29.9063 0 0 -46.9449 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3596000 -11827.3 40.4788 249.591 40.4788 -11457.6 -377.963 228.576 -391.673 -13211.1 GPRESSURE: 3596000 722.937 119.219 161.234 8.32554 730.85 -150.377 105.093 -172.342 -1001.06 PRESSAVG: 3596000 607.992 6.52286 -23.7064 6.52286 447.453 -159.444 -43.178 -170.618 -1044.09 GPRESSAVG: 3596000 613.282 -0.482354 -19.9234 8.53701 441.584 -160.641 -53.1253 -179.574 -1045.73 TIMING: 3596000 CPU: 83698.4, 0.0231885/step Wall: 83698.4, 0.0231885/step, 15.4848 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3596000 6342.5542 12160.0986 5035.9530 253.8348 -113695.5870 1456.3308 1.9299 0.0000 35176.7151 -53268.1706 308.1965 -88444.8857 -53083.1326 307.3784 -12165.3409 150.9077 456147.7102 3.7845 3.0437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3596000 WRITING COORDINATES TO DCD FILE AT STEP 3596000 WRITING COORDINATES TO RESTART FILE AT STEP 3596000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3596000 FINISHED WRITING RESTART VELOCITIES SMD 3596100 -17.3198 -9.50449 -29.7329 0 0 -59.0612 PRESSURE: 3596100 -11076.7 132.73 -29.9337 132.73 -11516.4 -313.226 -54.3696 -328.332 -13363.8 GPRESSURE: 3596100 1059.31 -72.5308 -133.519 44.1764 634.549 -113.813 50.0269 21.3245 -1154.91 PRESSAVG: 3596100 579.572 48.7498 -143.836 48.7498 413.499 -177.753 -167.008 -194.243 -1015.27 GPRESSAVG: 3596100 575.45 47.903 -152.587 38.848 410.674 -177.608 -146.309 -190.126 -1009.43 ENERGY: 3596100 6340.6785 12178.0648 5051.4066 269.4116 -113523.9264 1346.9065 2.4720 0.0000 35118.1162 -53216.8702 307.6831 -88334.9864 -53033.1743 308.4724 -11985.6262 179.6501 456518.7001 -7.3986 -7.7699 SMD 3596200 -17.2131 -9.28943 -29.4826 0 0 -76.5214 PRESSURE: 3596200 -12152 22.5077 -158.649 22.5077 -11836.3 -4.37201 -181.411 -14.5407 -13671.4 GPRESSURE: 3596200 99.8808 -7.3468 -53.2594 -101.944 154.059 98.2824 -32.7815 145.646 -1529.09 PRESSAVG: 3596200 646.338 3.69548 7.85453 3.69548 431.122 -59.8345 -15.3559 -73.4111 -1042.35 GPRESSAVG: 3596200 649.765 2.9165 15.3056 8.63097 437.507 -70.9897 -12.7334 -68.5243 -1053.02 ENERGY: 3596200 6334.3841 12183.8811 5057.3415 260.7383 -113599.7775 1215.5719 1.4333 0.0000 35272.8704 -53273.5570 309.0390 -88546.4274 -53089.1430 308.7700 -12553.1972 -425.0508 456558.8065 11.7028 11.4162 LDB: ============= START OF LOAD BALANCING ============== 83747.4 LDB: ============== END OF LOAD BALANCING =============== 83747.4 SMD 3596300 -17.1836 -9.44704 -29.9831 0 0 -41.8164 PRESSURE: 3596300 -10982.7 278.85 50.1114 278.85 -11237.8 -48.9417 32.8881 -64.3463 -12946.3 GPRESSURE: 3596300 1241.66 184.77 60.2411 68.6658 744.013 -102.781 7.14739 -203.469 -765.105 PRESSAVG: 3596300 697.113 69.4192 -6.80638 69.4192 463.717 -72.1922 -25.9756 -84.5812 -1138.36 GPRESSAVG: 3596300 695.338 70.5408 -13.9031 74.6815 460.431 -79.3155 -34.1546 -94.5609 -1132.3 ENERGY: 3596300 6180.9796 12228.5934 5026.8047 237.3606 -113467.9088 1267.1411 2.2376 0.0000 35253.0648 -53271.7269 308.8654 -88524.7918 -53077.9953 308.3696 -11722.2748 406.8568 456277.3799 7.4907 7.8228 LDB: ============= START OF LOAD BALANCING ============== 83749.8 LDB: TIME 83749.8 LOAD: AVG 1.54281 MAX 1.5888 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25912 LDB: TIME 83749.8 LOAD: AVG 1.54281 MAX 1.5888 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25912 LDB: ============== END OF LOAD BALANCING =============== 83749.8 SMD 3596400 -17.276 -9.84182 -29.5275 0 0 -73.5452 PRESSURE: 3596400 -10627.3 -94.9305 79.3467 -94.9305 -11738.9 -112.773 63.4362 -124.89 -12775.4 GPRESSURE: 3596400 1261.39 -188.51 16.4105 -118.576 691.022 -115.155 -75.2006 -203.183 -806.129 PRESSAVG: 3596400 741.154 117.986 89.6707 117.986 360.267 -93.3746 73.8928 -110.648 -1131.28 GPRESSAVG: 3596400 746.455 123.327 97.8007 115.756 361.988 -85.5619 70.9905 -108.31 -1127.41 ENERGY: 3596400 6301.9636 12207.4082 5032.4466 264.6600 -113627.3397 1403.2410 2.7714 0.0000 35122.5305 -53292.3183 307.7218 -88414.8488 -53113.6048 308.3477 -11713.8698 382.0935 455792.2444 -9.9546 -6.3238 SMD 3596500 -17.3049 -9.74066 -30.2184 0 0 -25.6133 PRESSURE: 3596500 -11524.6 -40.8124 288.391 -40.8124 -12337.8 -154.2 272.952 -166.628 -13642.4 GPRESSURE: 3596500 433.52 -53.61 180.252 -121.768 66.8252 -212.509 127.96 -51.1799 -1399.14 PRESSAVG: 3596500 645.772 27.4124 158.324 27.4124 378.995 -134.668 140.367 -147.292 -1023.94 GPRESSAVG: 3596500 640.833 27.3963 156.993 16.7979 384.215 -135.934 137.488 -139.992 -1018.71 ENERGY: 3596500 6470.3012 12239.3793 5014.0434 244.2995 -113282.4227 1072.3049 1.2534 0.0000 35045.0685 -53195.7725 307.0431 -88240.8410 -53011.0380 307.8906 -12501.6040 -299.5992 456060.2120 0.2745 2.1138 SMD 3596600 -17.2061 -9.38756 -29.3384 0 0 -86.8236 PRESSURE: 3596600 -11807.3 86.8218 265.346 86.8218 -11729 -147.974 238.715 -157.588 -13150.3 GPRESSURE: 3596600 553.321 87.9134 106.705 109.902 779.567 -254.553 160.518 -213.083 -958.168 PRESSAVG: 3596600 685.221 -29.0353 186.238 -29.0353 453.331 -82.8461 165.352 -95.6157 -1039.98 GPRESSAVG: 3596600 690.685 -33.0338 183.932 -30.8601 457.531 -77.2876 154.347 -97.6955 -1046.51 ENERGY: 3596600 6366.8677 12203.6896 5099.4622 256.8430 -113689.3282 1336.5584 1.5441 0.0000 35307.8795 -53116.4838 309.3457 -88424.3632 -52925.9600 309.1322 -12228.8687 124.9066 454855.3483 32.8565 33.9023 SMD 3596700 -17.2473 -9.16504 -29.4786 0 0 -77.1481 PRESSURE: 3596700 -11774.8 43.2905 -107.834 43.2905 -12419.7 -387.526 -125.294 -392.379 -13361 GPRESSURE: 3596700 474.654 131.194 17.3011 -89.1263 183.624 -163.918 39.6651 -292.374 -1362.33 PRESSAVG: 3596700 713.156 46.8636 114.039 46.8636 396.915 -97.1065 95.4936 -104.094 -1172.67 GPRESSAVG: 3596700 712.82 33.5613 113.801 48.8033 387.148 -95.2799 104.595 -110.49 -1171.9 ENERGY: 3596700 6366.6104 12210.3328 5006.0415 222.6232 -113171.4921 1067.9976 1.3217 0.0000 35197.8401 -53098.7249 308.3816 -88296.5650 -52915.0536 308.8200 -12518.5124 -234.6845 456877.4299 -20.8676 -23.9768 SMD 3596800 -17.4327 -9.09402 -29.5792 0 0 -70.2276 PRESSURE: 3596800 -11408.1 -33.3728 61.0903 -33.3728 -12207.9 -147.045 40.9011 -153.154 -12581 GPRESSURE: 3596800 952.143 168.291 192.91 52.5524 315.883 11.2939 -143.977 -72.6755 -635.605 PRESSAVG: 3596800 666.443 13.5833 90.7149 13.5833 424.446 -139.41 68.3239 -147.128 -1067.98 GPRESSAVG: 3596800 662.619 31.7832 88.8918 17.2882 422.593 -151.079 73.6945 -137.372 -1066.65 ENERGY: 3596800 6326.3703 12267.0369 5083.9310 248.8957 -113427.1232 1281.5213 1.1083 0.0000 35066.0855 -53152.1742 307.2272 -88218.2597 -52969.7413 308.7449 -12065.6571 210.8069 455319.6931 7.6363 6.1866 SMD 3596900 -17.2487 -9.26329 -29.9433 0 0 -45.0012 PRESSURE: 3596900 -11998.1 -28.2893 -120.244 -28.2893 -12328 -423.818 -139.516 -434.53 -13323.7 GPRESSURE: 3596900 427.976 -19.0521 -71.3587 20.3485 268.423 -442.678 -231.241 -345.771 -1149.02 PRESSAVG: 3596900 603.17 48.262 125.006 48.262 374.976 -223.315 101.579 -231.369 -929.628 GPRESSAVG: 3596900 598.68 58.0544 119.366 45.8125 375.805 -212.184 96.7119 -237.058 -939.588 ENERGY: 3596900 6389.9330 12182.9918 4960.4051 247.1784 -113409.2115 1205.0620 0.9350 0.0000 35267.9828 -53154.7234 308.9961 -88422.7062 -52973.5968 308.8103 -12549.9540 -150.8735 456289.3899 16.1729 11.6324 SMD 3597000 -17.4084 -9.52365 -29.9194 0 0 -46.7283 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3597000 -11207.3 60.3508 529.157 60.3508 -11856 -322.432 511.986 -334.217 -13608.7 GPRESSURE: 3597000 616.647 50.5753 384.043 -55.0732 327.496 -350.311 132.918 -282.079 -1594.07 PRESSAVG: 3597000 543.519 39.7801 245.108 39.7801 479.979 -250.443 225.469 -261.894 -1014.51 GPRESSAVG: 3597000 541.997 17.1144 251.267 48.5047 481.928 -257.069 233.099 -258.314 -1014.24 TIMING: 3597000 CPU: 83721.7, 0.0233766/step Wall: 83721.7, 0.0233766/step, 15.6039 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3597000 6477.0494 12275.0057 4973.6885 236.9136 -113182.3654 1022.6956 1.2488 0.0000 35031.3940 -53164.3698 306.9233 -88195.7638 -52984.2118 308.6948 -12224.0070 -216.6432 456618.4762 2.9953 3.2275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3597000 WRITING COORDINATES TO DCD FILE AT STEP 3597000 WRITING COORDINATES TO RESTART FILE AT STEP 3597000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3597000 FINISHED WRITING RESTART VELOCITIES SMD 3597100 -17.3888 -9.78741 -30.0969 0 0 -34.4696 PRESSURE: 3597100 -11460.8 33.7147 107.858 33.7147 -11909.6 -450.537 91.5893 -476.769 -13214.2 GPRESSURE: 3597100 544.232 -35.3916 -5.42934 -51.948 328.559 -312.094 -121.691 -363.85 -1202.3 PRESSAVG: 3597100 681.54 36.632 221.385 36.632 443.967 -161.423 207.011 -178.477 -1096.97 GPRESSAVG: 3597100 688.432 44.7112 222.866 22.0227 447.504 -157.475 199.107 -177.797 -1091.09 ENERGY: 3597100 6368.9814 12329.9329 4940.1989 249.1687 -113542.0502 1151.4349 2.7198 0.0000 35294.6560 -53204.9576 309.2298 -88499.6136 -53019.6771 309.2827 -12194.8845 -109.8370 455431.8286 9.5132 14.9484 SMD 3597200 -17.5261 -9.62834 -30.0614 0 0 -37.003 PRESSURE: 3597200 -11002.5 -17.7849 267.686 -17.7849 -11700.6 -417.294 253.147 -447.329 -13438.4 GPRESSURE: 3597200 1038.55 83.9366 137.237 20.1626 694.76 -287.147 -63.0822 -292.601 -1170.69 PRESSAVG: 3597200 690.062 72.4274 90.5798 72.4274 361.866 -122.069 78.756 -149.274 -1062.14 GPRESSAVG: 3597200 696.178 73.6535 79.382 80.6722 359.737 -121.435 76.4828 -153.685 -1060.17 ENERGY: 3597200 6301.1067 12173.8462 4981.3325 250.6655 -113403.0427 1187.9980 3.3880 0.0000 35218.2400 -53286.4657 308.5603 -88504.7057 -53100.2693 308.6489 -12047.1456 187.5395 455020.6599 -3.4027 -1.4178 SMD 3597300 -17.2601 -9.5133 -29.8783 0 0 -49.7989 PRESSURE: 3597300 -11760.9 -37.5412 -63.2173 -37.5412 -11312.3 -451.013 -84.8196 -474.112 -13024.5 GPRESSURE: 3597300 639.218 47.7955 -79.789 37.697 964.942 -275.624 -14.0781 -192.718 -934.561 PRESSAVG: 3597300 708.217 -78.1914 120.33 -78.1914 546.449 -269.706 104.552 -299.306 -1218.09 GPRESSAVG: 3597300 706.15 -79.3879 130.593 -72.2053 555.819 -261.96 108.708 -305.237 -1220.62 ENERGY: 3597300 6421.8665 12267.9972 4941.1702 221.8507 -113460.7460 1332.7905 3.2600 0.0000 34992.3615 -53279.4495 306.5813 -88271.8110 -53096.1253 308.4678 -12032.5745 223.1992 454947.5939 12.1911 13.7845 SMD 3597400 -16.6329 -9.59086 -30.264 0 0 -23.0649 PRESSURE: 3597400 -11520.7 -24.1391 297.187 -24.1391 -11903.2 -335.584 278.732 -352.186 -13317.8 GPRESSURE: 3597400 976.154 21.4937 8.51974 -63.5536 731.854 -236.984 114.561 -317.63 -1181.88 PRESSAVG: 3597400 566.25 -16.4541 159.118 -16.4541 541.523 -243.285 139.659 -262.799 -1177.93 GPRESSAVG: 3597400 566.016 -8.9386 160.311 -25.7625 541.224 -246.1 134.23 -260.079 -1181.74 ENERGY: 3597400 6372.7383 12208.4635 4981.7908 255.4093 -113457.8003 1197.5736 2.4371 0.0000 35207.0933 -53232.2945 308.4627 -88439.3877 -53051.3515 308.1617 -12247.2296 175.3753 455457.6653 -23.3860 -24.8320 SMD 3597500 -17.0007 -9.71761 -30.248 0 0 -24.246 PRESSURE: 3597500 -12278.2 -241.483 369.999 -241.483 -12014.1 -172.329 366.727 -188.124 -13873.4 GPRESSURE: 3597500 296.845 -33.7474 271.966 12.0948 427.533 -223.026 175.262 -202.784 -1578.35 PRESSAVG: 3597500 636.691 -8.3648 13.6976 -8.3648 460.661 -244.572 2.86301 -260.581 -1113.7 GPRESSAVG: 3597500 627.759 -17.6563 22.2672 -0.706187 456.459 -263.382 9.34983 -257.116 -1103.6 ENERGY: 3597500 6428.0372 12114.8616 4993.5840 245.0266 -113354.1917 1202.4023 3.3217 0.0000 35161.4953 -53205.4629 308.0632 -88366.9582 -53029.1342 309.3484 -12721.8936 -284.6575 455494.2931 -5.4506 -6.4588 SMD 3597600 -17.5108 -9.71117 -29.5609 0 0 -72.0542 PRESSURE: 3597600 -11686.6 -257.524 -199.139 -257.524 -11162.1 -537.064 -194.739 -558.042 -13694.9 GPRESSURE: 3597600 689.265 124.576 -80.022 168.408 823.346 -296.452 10.7887 -517.39 -1306.26 PRESSAVG: 3597600 604.333 1.08755 29.1452 1.08755 590.056 -122.689 26.4997 -145.49 -1147.42 GPRESSAVG: 3597600 600.329 12.3497 24.482 -4.83239 581.465 -109 26.3375 -150.974 -1149.35 ENERGY: 3597600 6401.0153 12203.0744 4967.2779 239.2470 -113510.3370 1280.4227 1.6547 0.0000 35115.4319 -53302.2130 307.6596 -88417.6449 -53118.4303 308.8328 -12181.1958 68.7823 455726.5240 15.6570 10.8150 SMD 3597700 -17.3216 -9.85418 -29.6227 0 0 -67.8332 PRESSURE: 3597700 -11425.4 -171.344 -482.867 -171.344 -11823.6 -411.202 -490.694 -436.385 -13217.7 GPRESSURE: 3597700 902.266 4.81503 -302.371 -89.0872 339.309 -145.09 -272.786 -341.17 -809.423 PRESSAVG: 3597700 685.427 33.9696 -100.711 33.9696 559.887 -158.182 -101.655 -183.024 -1249.18 GPRESSAVG: 3597700 689.101 30.3036 -102.261 34.3972 556.301 -149.375 -92.5665 -173.393 -1258.5 ENERGY: 3597700 6337.2917 12148.9424 4989.0465 239.9454 -113825.7425 1554.2559 2.0460 0.0000 35174.1958 -53380.0187 308.1744 -88554.2145 -53191.4053 307.7241 -12155.5798 144.0506 455573.4227 -1.2873 -4.3650 SMD 3597800 -16.8478 -9.83236 -29.8491 0 0 -52.1703 PRESSURE: 3597800 -11180.5 -390.754 -220.724 -390.754 -11712 -146.901 -223.831 -169.65 -12599.3 GPRESSURE: 3597800 800.188 -185.381 -67.7799 -84.0276 608.305 -321.57 -347.071 -146.451 -583.413 PRESSAVG: 3597800 615.781 -13.441 8.32267 -13.441 463.177 -197.291 0.477029 -222.574 -1119.51 GPRESSAVG: 3597800 616.223 -26.5817 10.5952 -8.04449 474.14 -204.453 -8.92556 -223.138 -1112.1 ENERGY: 3597800 6371.9956 12148.5510 4967.7080 258.0850 -113907.4406 1517.6827 1.2351 0.0000 35368.3956 -53273.7877 309.8759 -88642.1832 -53091.0408 308.8545 -11830.6037 275.0270 454176.7346 -13.5183 -7.2459 SMD 3597900 -17.1091 -9.34053 -29.7021 0 0 -62.4539 PRESSURE: 3597900 -11639.7 -465.626 -175.287 -465.626 -11943.3 -2.1447 -177.515 -23.3976 -12696.9 GPRESSURE: 3597900 630.232 -308.012 -193.538 -336.186 219.373 13.5806 -104.643 -146.605 -1093.39 PRESSAVG: 3597900 542.493 -13.8877 27.78 -13.8877 494.049 -39.5966 28.8766 -63.8512 -1035.54 GPRESSAVG: 3597900 546.699 -15.1958 26.7518 -20.2776 495.561 -37.8556 28.6583 -73.119 -1044.08 ENERGY: 3597900 6319.4261 12169.0718 4990.1081 251.4405 -113260.6786 993.8739 1.5771 0.0000 35256.2595 -53278.9217 308.8934 -88535.1812 -53086.6532 308.5720 -12093.2857 -81.2614 455658.6452 0.3330 -0.6069 SMD 3598000 -17.55 -9.01548 -29.8077 0 0 -55.1905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3598000 -12239.9 -124.593 152.782 -124.593 -12189.3 -18.656 143.784 -35.8909 -13458 GPRESSURE: 3598000 36.7753 -182.584 195.531 -86.3507 74.934 23.7308 161.842 -14.4654 -1531.21 PRESSAVG: 3598000 446.664 -14.8283 5.65053 -14.8283 446.278 -59.5975 -2.65717 -79.278 -888.995 GPRESSAVG: 3598000 446.54 -2.40783 4.41654 -12.1116 444.942 -67.0645 3.96396 -78.5012 -878.79 TIMING: 3598000 CPU: 83745.1, 0.0233466/step Wall: 83745.1, 0.0233466/step, 15.5774 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3598000 6498.4774 12080.2851 4967.8393 243.8292 -113057.6173 881.3116 1.7991 0.0000 35076.3748 -53307.7009 307.3174 -88384.0757 -53123.8526 308.1233 -12629.0448 -473.1680 455754.7489 1.3159 4.2310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3598000 WRITING COORDINATES TO DCD FILE AT STEP 3598000 WRITING COORDINATES TO RESTART FILE AT STEP 3598000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3598000 FINISHED WRITING RESTART VELOCITIES SMD 3598100 -17.774 -8.94557 -29.5797 0 0 -71.0949 PRESSURE: 3598100 -12032.6 43.0468 -292.938 43.0468 -11751.2 -170.247 -316.944 -188.474 -12636 GPRESSURE: 3598100 635.091 -36.0951 -47.842 -96.1616 506.79 -146.386 -154.898 9.84463 -650.482 PRESSAVG: 3598100 586.745 -46.1043 -99.2415 -46.1043 419.819 -140.083 -118.611 -157.6 -967.526 GPRESSAVG: 3598100 589.603 -46.4727 -94.7169 -49.241 408.69 -132.48 -122.186 -153.072 -966.909 ENERGY: 3598100 6327.8580 12121.8417 4985.2623 243.9070 -113253.6522 1054.1778 1.8708 0.0000 35162.8122 -53355.9223 308.0747 -88518.7345 -53168.5413 307.9578 -12139.9188 163.7998 454915.0541 13.0126 10.4613 SMD 3598200 -17.9017 -9.00495 -29.7999 0 0 -55.8669 PRESSURE: 3598200 -12613.2 -247.681 38.8645 -247.681 -12205.1 -127.16 26.7919 -148.091 -13817.8 GPRESSURE: 3598200 33.0753 -305.959 140.431 -297.588 183.868 -55.8901 170.99 -19.445 -1549.1 PRESSAVG: 3598200 485.828 -126.466 -52.3209 -126.466 484.925 -118.068 -68.3955 -141.7 -1026.63 GPRESSAVG: 3598200 478.63 -129.393 -56.0217 -125.323 493.396 -132.794 -71.2391 -138.139 -1022.77 ENERGY: 3598200 6488.4815 12157.1060 5008.9953 252.1076 -113092.2944 971.4449 1.4030 0.0000 34966.8626 -53245.8935 306.3579 -88212.7562 -53065.6499 307.8755 -12878.7089 -444.0526 455311.4494 -18.6239 -16.9160 SMD 3598300 -18.1795 -9.09911 -29.4566 0 0 -79.788 PRESSURE: 3598300 -12118 110.984 172.198 110.984 -11542.5 -282.373 164.764 -307.842 -13655.1 GPRESSURE: 3598300 481.205 9.34202 176.352 -22.0376 610.958 -299.142 143.94 -214.893 -1471.39 PRESSAVG: 3598300 589.795 -115.034 135.156 -115.034 528.355 -3.82311 130.251 -26.6922 -1129.07 GPRESSAVG: 3598300 595.22 -116.518 136.499 -103.679 525.273 2.64539 121.328 -34.3236 -1137.76 ENERGY: 3598300 6311.6265 12188.4774 5031.6924 255.3768 -113467.4552 1258.8089 1.6360 0.0000 35176.8296 -53243.0075 308.1975 -88419.8371 -53057.9124 308.3713 -12438.5207 -126.4075 455055.8211 -3.6392 -5.7552 SMD 3598400 -17.86 -9.29842 -29.8619 0 0 -51.7013 PRESSURE: 3598400 -11454.3 -0.363318 -286.487 -0.363318 -11426.6 208.604 -298.06 187.392 -13319.6 GPRESSURE: 3598400 786.959 44.2329 -154.543 -13.5852 566.491 1.07271 -150.491 106.717 -1144.28 PRESSAVG: 3598400 536.31 -27.7402 44.0478 -27.7402 588.792 -115.195 32.836 -140.307 -1081.27 GPRESSAVG: 3598400 528.865 -28.2156 38.2873 -42.5735 583.768 -109.375 45.3232 -139.771 -1085.47 ENERGY: 3598400 6432.8653 12270.4926 5003.9857 247.2774 -113393.4139 1102.8792 1.3172 0.0000 35071.3961 -53263.2004 307.2738 -88334.5965 -53081.2252 308.1195 -12066.8093 69.7217 455412.1671 14.6090 9.0536 SMD 3598500 -17.1822 -9.66712 -30.1882 0 0 -29.0977 PRESSURE: 3598500 -11913 62.6469 -231.743 62.6469 -11786.5 -55.3588 -240.137 -86.6682 -12741.1 GPRESSURE: 3598500 824.26 -11.3674 -244.847 128.991 710.584 25.3447 -149.575 111.192 -521.051 PRESSAVG: 3598500 499.313 -4.01582 38.42 -4.01582 608.674 -44.8236 31.8456 -71.859 -1088.73 GPRESSAVG: 3598500 508.578 13.4306 48.9723 -4.13028 613.95 -50.1661 19.6678 -61.0634 -1078.77 ENERGY: 3598500 6429.5902 12377.2322 4988.2444 248.3338 -113829.3632 1370.6398 2.1186 0.0000 35074.4848 -53338.7194 307.3008 -88413.2042 -53159.5573 308.4533 -12146.8825 337.9311 453975.8718 6.4209 14.5852 SMD 3598600 -16.6722 -9.61248 -29.6516 0 0 -66.4496 PRESSURE: 3598600 -11787.4 252.7 72.9988 252.7 -11582.7 45.8162 64.6974 15.3757 -12932.6 GPRESSURE: 3598600 492.028 149.094 153.785 131.5 611.588 77.4411 45.7593 19.4789 -858.112 PRESSAVG: 3598600 544.225 -19.89 96.6226 -19.89 489.724 -60.1594 85.6876 -90.4779 -1084.94 GPRESSAVG: 3598600 538.331 -31.231 83.6804 -14.447 495.382 -57.8424 95.2658 -90.5096 -1089.26 ENERGY: 3598600 6452.8984 12261.3305 4997.5451 242.8695 -113541.0334 1163.5033 2.5781 0.0000 35044.4208 -53375.8877 307.0374 -88420.3085 -53193.3075 308.4078 -12100.9207 81.8344 454147.9461 -16.9961 -18.5150 SMD 3598700 -16.6718 -9.74652 -29.6924 0 0 -63.6868 PRESSURE: 3598700 -12017.8 -115.603 -107.944 -115.603 -11942.3 -333.919 -126.263 -363.964 -14140.8 GPRESSURE: 3598700 563.47 -117.226 -73.6764 -53.1922 389.27 -208.645 -29.6292 -370.322 -1713.4 PRESSAVG: 3598700 589.335 -81.3954 36.0622 -81.3954 485.424 -18.6889 20.1981 -48.341 -1092.01 GPRESSAVG: 3598700 592.526 -82.6531 45.5185 -86.2337 475.907 -24.0393 14.123 -49.4856 -1086.79 ENERGY: 3598700 6380.0508 12215.7229 5013.1537 242.5807 -113302.1909 1018.2633 2.8640 0.0000 35068.6694 -53360.8860 307.2499 -88429.5554 -53177.0798 308.4961 -12700.3072 -253.5530 455262.5130 -5.7490 -6.1183 SMD 3598800 -16.7428 -9.69695 -29.882 0 0 -50.5817 PRESSURE: 3598800 -12359.1 -248.409 -15.7644 -248.409 -12376.3 -31.756 -39.1581 -53.549 -13553.7 GPRESSURE: 3598800 470.436 0.154359 87.6854 55.1888 249.113 34.805 -33.2673 -42.6686 -1074.28 PRESSAVG: 3598800 549.937 -125.054 66.1079 -125.054 420.611 -45.3047 44.6184 -71.2957 -984.765 GPRESSAVG: 3598800 556.265 -119.798 60.6784 -124.168 423.221 -38.492 46.6834 -76.556 -993.144 ENERGY: 3598800 6482.0045 12326.6560 4996.8622 255.4492 -113494.0789 1119.2979 2.0500 0.0000 34989.3322 -53322.4270 306.5548 -88311.7593 -53138.4753 308.3258 -12763.0399 -118.2437 454684.8455 -4.7390 -4.5528 SMD 3598900 -17.2706 -10.0173 -29.894 0 0 -49.8182 PRESSURE: 3598900 -11927.1 -202.83 81.9576 -202.83 -11649.1 -67.5009 50.1241 -86.6145 -13297.5 GPRESSURE: 3598900 400.767 -48.8746 150.3 -29.6996 653.731 -124.746 68.2098 -63.6193 -985.562 PRESSAVG: 3598900 589.29 -125.467 32.2706 -125.467 495.392 -60.5804 4.45573 -77.6074 -1023.58 GPRESSAVG: 3598900 571.307 -128.453 31.4402 -121.728 489.133 -63.4709 1.09884 -89.0348 -1025.56 ENERGY: 3598900 6278.2282 12233.8459 5003.1799 239.8349 -113120.1872 964.5215 3.1164 0.0000 35112.0476 -53285.4128 307.6299 -88397.4604 -53096.5215 308.5665 -12291.2323 22.9788 455176.0431 20.3659 11.6255 SMD 3599000 -16.6384 -10.0486 -30.0398 0 0 -39.756 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3599000 -11702.6 -27.2555 -66.3605 -27.2555 -12008.1 93.5033 -89.0724 75.7859 -13919.2 GPRESSURE: 3599000 494.887 -19.6128 139.809 13.502 239.883 151.759 48.4235 137.023 -1493.52 PRESSAVG: 3599000 617.604 -62.3152 104.472 -62.3152 466.902 -5.56047 75.0627 -24.9356 -1038.04 GPRESSAVG: 3599000 618.273 -64.1059 106.806 -58.7256 470.48 -4.53142 80.9764 -17.8814 -1039.43 TIMING: 3599000 CPU: 83768.3, 0.0232665/step Wall: 83768.3, 0.0232665/step, 15.5174 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3599000 6403.2102 12121.0104 5016.5397 230.3193 -113509.7314 1264.0126 2.3758 0.0000 35277.5445 -53194.7190 309.0799 -88472.2635 -53007.5159 308.7236 -12543.3058 -252.9151 454967.2099 15.4898 16.4397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3599000 WRITING COORDINATES TO DCD FILE AT STEP 3599000 WRITING COORDINATES TO RESTART FILE AT STEP 3599000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3599000 FINISHED WRITING RESTART VELOCITIES SMD 3599100 -16.5582 -9.6726 -29.8702 0 0 -51.6076 PRESSURE: 3599100 -10994.1 -170.335 -109.397 -170.335 -11116.2 183.385 -133.53 173.634 -12961.5 GPRESSURE: 3599100 1073.5 -67.326 -0.343981 -171.448 657.269 47.0813 -32.1488 112.344 -974.615 PRESSAVG: 3599100 597.731 -75.8966 -0.20526 -75.8966 397.961 16.9939 -20.7174 2.72259 -980.448 GPRESSAVG: 3599100 592.78 -76.5782 -2.51527 -68.335 397.143 18.7512 -19.2978 2.0121 -978.217 ENERGY: 3599100 6380.8847 12189.1774 5009.7772 223.3816 -113588.1430 1300.3458 1.2621 0.0000 35344.4030 -53138.9113 309.6657 -88483.3143 -52956.4326 309.6626 -11690.5806 252.0513 455562.1500 5.0812 3.9020 SMD 3599200 -16.6315 -9.52099 -29.6405 0 0 -67.6397 PRESSURE: 3599200 -11330.3 -226.656 -14.6502 -226.656 -11196.1 153.432 -49.2968 137.845 -12890.3 GPRESSURE: 3599200 932.988 -89.3268 75.695 -232.394 733.471 -10.9032 -87.6968 94.0598 -981.139 PRESSAVG: 3599200 605.223 -119.649 17.3237 -119.649 337.55 69.1085 -8.89168 56.9313 -1013.65 GPRESSAVG: 3599200 614.576 -115.587 22.2775 -135.716 339.38 55.6303 -11.3961 60.7734 -1020.39 ENERGY: 3599200 6339.6526 12072.7193 5070.4650 249.9746 -113582.1514 1343.7713 2.3144 0.0000 35327.9838 -53175.2705 309.5218 -88503.2543 -52991.5355 309.2835 -11805.5681 228.4399 454603.5894 -23.6243 -22.1459 SMD 3599300 -17.0049 -9.98997 -30.0587 0 0 -38.6524 PRESSURE: 3599300 -11288.8 41.2577 92.0451 41.2577 -11339.1 125.265 57.8511 109.207 -12475.5 GPRESSURE: 3599300 673.756 -91.8815 96.3259 -23.0131 803.273 43.0316 -69.8291 120.658 -625.217 PRESSAVG: 3599300 593.311 -162.508 76.0297 -162.508 343.317 85.5968 41.7851 66.8567 -1081.32 GPRESSAVG: 3599300 590.75 -157.145 72.3803 -158.812 343.529 100.81 41.3064 54.4614 -1067.71 ENERGY: 3599300 6410.5413 12242.8082 5063.3270 266.8429 -113687.7974 1323.9394 2.5165 0.0000 35216.0377 -53161.7844 308.5410 -88377.8221 -52969.7501 308.8729 -11701.1138 283.9375 454982.9620 -48.2297 -44.4776 SMD 3599400 -17.4993 -9.99869 -29.9631 0 0 -45.3649 PRESSURE: 3599400 -11212.3 -536.261 55.6071 -536.261 -11462.2 -317.019 27.9551 -328.583 -12928.1 GPRESSURE: 3599400 830.273 -521.382 104.659 -328.07 599.889 -267.952 143.607 -156.317 -854.143 PRESSAVG: 3599400 601.974 -27.507 203.035 -27.507 469.542 11.3874 170.522 -0.332364 -1075.07 GPRESSAVG: 3599400 606.419 -26.053 198.193 -21.5332 471.283 9.72031 168.058 19.7215 -1072.83 ENERGY: 3599400 6461.8361 12189.0433 5016.1806 259.6472 -113206.4937 1033.6649 1.4784 0.0000 35072.6818 -53171.9614 307.2850 -88244.6432 -52985.0762 308.4281 -11867.5089 192.0064 456013.3044 -1.1834 1.6244 SMD 3599500 -17.3116 -9.51002 -29.5326 0 0 -75.342 PRESSURE: 3599500 -11853.1 -415.221 22.1075 -415.221 -11890.4 -4.80798 -2.50096 -23.2438 -13508.9 GPRESSURE: 3599500 482.533 -105.692 59.78 -141.968 338.604 -123.917 -71.2503 -49.8735 -1161.91 PRESSAVG: 3599500 623.896 -125.56 126.291 -125.56 441.829 82.2654 101.56 66.7592 -1092.39 GPRESSAVG: 3599500 628.475 -117.69 131.7 -128.674 444.159 79.4977 102.409 62.7571 -1092.8 ENERGY: 3599500 6325.3891 12270.1373 5034.6042 234.1417 -113450.7110 1312.6173 1.7241 0.0000 35074.9024 -53197.1949 307.3045 -88272.0974 -53014.5445 308.7750 -12417.4455 -113.5910 455662.2277 -8.8873 -6.7209 SMD 3599600 -17.1546 -8.6128 -29.525 0 0 -75.9416 PRESSURE: 3599600 -11817.5 -528.546 231.22 -528.546 -11892.3 163.206 201.518 141.683 -13774 GPRESSURE: 3599600 709.522 -217.458 132.71 -207.883 305.083 25.6412 114.612 61.2724 -1366.72 PRESSAVG: 3599600 628.991 -134.591 58.7307 -134.591 468.876 -28.6772 31.9873 -50.3278 -1043.92 GPRESSAVG: 3599600 624.839 -140.168 47.7161 -137.885 466.745 -35.7686 37.3667 -43.5937 -1045.06 ENERGY: 3599600 6326.6329 12278.4406 5048.7459 251.7359 -113451.7311 1052.3316 2.8341 0.0000 35145.0306 -53345.9796 307.9189 -88491.0102 -53155.9021 308.9514 -12494.6109 -117.3699 455537.5109 17.9806 15.5073 SMD 3599700 -17.2053 -9.18959 -29.6101 0 0 -70.0977 PRESSURE: 3599700 -11833.2 -200.187 520.925 -200.187 -11424.1 108.791 501.452 96.4215 -12922.3 GPRESSURE: 3599700 772.593 -157.896 370.521 -128.48 665.315 -15.6834 226.911 -1.96941 -909.631 PRESSAVG: 3599700 549.754 -173.821 127.508 -173.821 462.575 14.1919 103.306 -3.91577 -993.602 GPRESSAVG: 3599700 544.49 -178.358 130.443 -171.732 463.154 27.859 95.3366 -13.2705 -1000.79 ENERGY: 3599700 6440.8042 12269.4956 5001.9424 260.5125 -113391.4377 1146.3809 1.1884 0.0000 34844.9255 -53426.1883 305.2896 -88271.1138 -53246.1095 307.8867 -12059.8637 176.0921 456138.7797 6.2424 2.2846 SMD 3599800 -17.2837 -9.33509 -29.7104 0 0 -63.2008 PRESSURE: 3599800 -11939.9 -205.358 451.184 -205.358 -11146 -312.746 436.045 -325.724 -13450.4 GPRESSURE: 3599800 383.545 -13.3247 480.919 -36.2368 897.921 -198.931 228.444 -267.35 -1334.25 PRESSAVG: 3599800 631.339 -174.438 128.208 -174.438 546.015 -146.683 116.004 -157.832 -1160.16 GPRESSAVG: 3599800 636.68 -176.425 132.955 -174.989 548.948 -144.059 119.356 -156.469 -1164.65 ENERGY: 3599800 6443.4645 12193.7346 4964.0491 244.4951 -113413.8478 1265.1459 1.5306 0.0000 34850.4728 -53450.9551 305.3382 -88301.4279 -53273.9750 306.7156 -12178.7581 -17.5943 456123.5664 5.7320 6.9929 SMD 3599900 -17.3013 -9.4493 -29.9022 0 0 -49.9435 PRESSURE: 3599900 -11694.2 -73.9635 158.64 -73.9635 -11603.2 -109.587 128.69 -123.194 -13693.5 GPRESSURE: 3599900 462.799 50.0795 148.798 87.0447 578.02 -94.1896 103.24 167.959 -1407.32 PRESSAVG: 3599900 647.539 -84.2621 200.594 -84.2621 504.711 -21.7228 180.279 -35.4068 -1078.2 GPRESSAVG: 3599900 642.662 -85.0983 201.843 -90.8163 498.587 -24.5929 178.486 -23.6277 -1068.78 ENERGY: 3599900 6363.2855 12209.1633 4968.8701 252.9680 -113696.6244 1342.2685 1.5842 0.0000 35108.0482 -53450.4365 307.5949 -88558.4848 -53263.6658 307.7146 -12330.2960 -122.1667 455708.5844 24.6844 24.1572 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3600000 -17.4329 -9.25528 -29.5598 0 0 -73.7989 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3600000 -11520.7 -78.9355 363.372 -78.9355 -11673.9 -468.883 334.894 -483.541 -13195.4 GPRESSURE: 3600000 776.278 33.1837 126.555 -29.5083 561.105 -257.291 171.359 -235.805 -946.898 PRESSAVG: 3600000 479.715 -45.8313 283.753 -45.8313 533.9 -105.688 255.393 -118.648 -913.602 GPRESSAVG: 3600000 478.4 -44.302 274.054 -37.468 537.321 -111.126 257.989 -121.453 -922.875 TIMING: 3600000 CPU: 83791.6, 0.0232157/step Wall: 83791.6, 0.0232157/step, 15.4771 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600000 6356.2612 12289.9063 5045.5770 257.7459 -113368.9130 1188.1897 1.4826 0.0000 34856.3782 -53373.3722 305.3899 -88229.7503 -53198.1811 307.7388 -12129.9722 130.1617 456894.0332 33.3376 30.9489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600000 WRITING COORDINATES TO DCD FILE AT STEP 3600000 WRITING COORDINATES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART VELOCITIES SMD 3600100 -17.1365 -9.06568 -29.5386 0 0 -75.3449 PRESSURE: 3600100 -11730 -213.776 376.801 -213.776 -11741.1 -660.925 347.796 -661.443 -12948.8 GPRESSURE: 3600100 739.643 -230.065 319.972 -417.381 584.501 -194.461 157.159 -145.911 -862.983 PRESSAVG: 3600100 558.386 -102.255 250.676 -102.255 466.993 -137.472 222.824 -146.324 -1052.44 GPRESSAVG: 3600100 562.586 -116.02 262.585 -103.249 468.568 -130.15 222.008 -155.326 -1047.63 ENERGY: 3600100 6405.1431 12124.1595 5038.2993 237.7571 -113435.6457 1394.7283 1.7619 0.0000 35012.5442 -53221.2523 306.7581 -88233.7965 -53032.3819 307.6564 -12139.9612 153.7201 456579.6954 -9.0195 -5.4932 SMD 3600200 -16.64 -9.10767 -29.7574 0 0 -60.2081 PRESSURE: 3600200 -11701.2 -27.373 339.928 -27.373 -11416.5 -328.485 324.345 -334.465 -12609.2 GPRESSURE: 3600200 871.108 -13.1753 126.322 129.067 803.038 -231.572 42.8437 -178.806 -818.005 PRESSAVG: 3600200 650.143 -139.762 212.427 -139.762 479.865 -200.589 193.553 -202.791 -1130.86 GPRESSAVG: 3600200 647.105 -131.455 217.632 -142.593 478.111 -200.579 186.125 -200.768 -1128.57 ENERGY: 3600200 6307.7884 12233.8976 5002.6266 262.0594 -113562.8512 1442.6535 1.2454 0.0000 35228.3383 -53084.2421 308.6488 -88312.5803 -52900.7192 308.4015 -11908.9466 285.3803 456718.5216 -0.2831 -1.1171 LDB: ============= START OF LOAD BALANCING ============== 83840.6 LDB: ============== END OF LOAD BALANCING =============== 83840.6 SMD 3600300 -16.1946 -9.21297 -29.8854 0 0 -51.3873 PRESSURE: 3600300 -11917.8 56.6788 327.427 56.6788 -11798.6 -561.399 308.137 -575.943 -12841.3 GPRESSURE: 3600300 531.51 55.9739 85.6381 195.356 603.383 -401.486 107.707 -398.354 -894.331 PRESSAVG: 3600300 671.714 -159.432 195.869 -159.432 378.243 -125.527 179.59 -136.443 -1025.66 GPRESSAVG: 3600300 669.22 -156.708 182.838 -153.013 378.269 -130.991 185.091 -136.574 -1027.71 ENERGY: 3600300 6365.2465 12295.6075 4925.6480 258.9776 -113566.2404 1348.9303 1.6325 0.0000 35265.0082 -53105.1897 308.9701 -88370.1979 -52920.3791 309.8421 -12185.9080 80.1870 456168.6693 8.1005 6.5925 LDB: ============= START OF LOAD BALANCING ============== 83842.9 LDB: TIME 83842.9 LOAD: AVG 1.54576 MAX 1.60215 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26197 LDB: TIME 83842.9 LOAD: AVG 1.54576 MAX 1.60215 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26197 LDB: ============== END OF LOAD BALANCING =============== 83842.9 SMD 3600400 -16.4637 -9.35231 -29.7857 0 0 -58.3812 PRESSURE: 3600400 -12015.7 241.74 358.465 241.74 -12046.2 -28.884 331.88 -49.1767 -13721.6 GPRESSURE: 3600400 146.41 158.368 172.742 235.03 162.126 -122.896 181.774 -311.739 -1626.85 PRESSAVG: 3600400 652.998 10.9629 149.351 10.9629 421.016 -104.479 125.496 -120.08 -1038.26 GPRESSAVG: 3600400 649.605 12.505 152.29 6.59422 418.732 -109.56 125.604 -119.695 -1030.38 ENERGY: 3600400 6254.4095 12278.3930 5049.9663 236.7322 -113361.1830 1007.1597 2.0264 0.0000 35462.8732 -53069.6227 310.7036 -88532.4959 -52873.7613 309.4036 -12594.5275 -439.4389 457319.9283 11.9193 12.6527 SMD 3600500 -16.5202 -9.74253 -29.531 0 0 -76.1497 PRESSURE: 3600500 -11634.5 -346.479 -76.751 -346.479 -11253.5 -214.629 -98.9096 -244.891 -13077.8 GPRESSURE: 3600500 674.752 -270.936 -190.403 -175.059 815.166 -201.195 -133.743 -188.902 -939.585 PRESSAVG: 3600500 556.456 -96.7528 25.5415 -96.7528 464.05 -51.8795 2.07622 -78.8384 -1082.85 GPRESSAVG: 3600500 564.708 -100.314 20.8734 -82.7795 466.351 -46.9272 4.00759 -81.7412 -1081.21 ENERGY: 3600500 6373.9618 12234.5926 5034.1790 251.8789 -113416.0386 1252.8391 2.8803 0.0000 35254.8867 -53010.8202 308.8814 -88265.7069 -52828.9084 309.4944 -11988.6002 183.4443 455782.2923 -20.7796 -16.7154 SMD 3600600 -16.9141 -9.54975 -29.7015 0 0 -64.3688 PRESSURE: 3600600 -11679.6 -508.117 51.5841 -508.117 -11984.6 -451.857 38.9138 -483.36 -13372.4 GPRESSURE: 3600600 641.775 -227.781 1.78969 -211.96 484.427 -344.525 51.3218 -284.084 -1168.54 PRESSAVG: 3600600 533.879 -81.0879 72.4872 -81.0879 539.552 -110.819 58.2873 -142.643 -1143.32 GPRESSAVG: 3600600 529.524 -80.3133 81.085 -89.7339 537.321 -112.648 57.0211 -140.748 -1133.7 ENERGY: 3600600 6375.0598 12209.9085 5012.6567 238.5689 -113449.9019 1267.4316 2.7233 0.0000 35314.9239 -53028.6292 309.4074 -88343.5531 -52840.9985 308.8590 -12345.5122 -14.1127 456045.0411 -23.2953 -22.2848 SMD 3600700 -16.6668 -9.23809 -29.5381 0 0 -75.7919 PRESSURE: 3600700 -10825.2 -391.405 -405.964 -391.405 -11701 -41.9016 -424.019 -70.8521 -13250.7 GPRESSURE: 3600700 1013.74 -307.713 -118.529 -267.705 826.364 -28.7982 -213.744 -150.374 -1101.71 PRESSAVG: 3600700 649.35 -33.1151 119.86 -33.1151 405.793 -156.764 103.611 -186.002 -1052.73 GPRESSAVG: 3600700 652.498 -29.8404 128.164 -32.8878 411.79 -152.893 114.427 -177.93 -1069.27 ENERGY: 3600700 6292.1267 12318.3431 5011.9450 240.1561 -113586.2009 1380.2298 2.4645 0.0000 35283.9850 -53056.9507 309.1363 -88340.9357 -52871.2600 309.1642 -11925.6321 246.1293 454945.2504 0.8042 -1.6605 SMD 3600800 -16.594 -9.09336 -29.4183 0 0 -84.1903 PRESSURE: 3600800 -11582.4 -385.28 67.4629 -385.28 -11587.1 152.546 34.2108 127.205 -13196.5 GPRESSURE: 3600800 626.17 -121.06 161.987 -206.694 700.429 156.459 -4.65446 300.253 -800.325 PRESSAVG: 3600800 623.427 -136.59 82.2742 -136.59 510.408 -175.034 56.2428 -203.284 -1193.94 GPRESSAVG: 3600800 616.597 -138.075 80.3671 -149.948 515.821 -171.339 50.5283 -214.245 -1197.92 ENERGY: 3600800 6424.4667 12307.4019 4965.1634 236.9129 -113386.6608 1305.1649 2.9889 0.0000 35120.7352 -53023.8269 307.7060 -88144.5621 -52839.2857 309.4994 -12122.0281 175.4248 455908.5264 -20.0350 -21.8324 SMD 3600900 -16.8278 -9.65684 -29.6254 0 0 -69.8667 PRESSURE: 3600900 -11602.8 -114.958 -97.7452 -114.958 -11727.5 -355.136 -134.133 -388.353 -13156.6 GPRESSURE: 3600900 607.797 129.744 -141.187 -68.5752 496.211 -210.508 -294.73 -328.654 -1022.14 PRESSAVG: 3600900 544.016 -92.3064 52.7566 -92.3064 371.537 -49.1383 22.3134 -79.1914 -1001.1 GPRESSAVG: 3600900 545.381 -93.5234 39.5666 -76.5814 357.984 -63.4487 29.8557 -80.5076 -999.825 ENERGY: 3600900 6382.4872 12245.8264 4970.5523 236.0439 -113378.2695 1202.8593 4.3157 0.0000 35348.1363 -52988.0484 309.6984 -88336.1846 -52796.1021 309.7511 -12162.2819 27.2895 455706.7773 -28.5154 -32.1533 SMD 3601000 -17.6004 -9.52824 -29.6884 0 0 -65.5574 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3601000 -11644.2 -95.1378 70.4335 -95.1378 -11835.9 -176.751 30.8124 -202.674 -13021.5 GPRESSURE: 3601000 571.157 -41.3081 275.217 -75.4272 364.905 85.0704 77.7286 33.0386 -1056.07 PRESSAVG: 3601000 505.195 -147.002 33.2047 -147.002 434.893 -212.385 -0.466585 -239.856 -906.303 GPRESSAVG: 3601000 508.676 -137.727 42.9251 -146.847 445.245 -200.116 -18.3377 -231.024 -909.767 TIMING: 3601000 CPU: 83814.8, 0.0232678/step Wall: 83814.8, 0.0232678/step, 15.5054 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3601000 6311.5597 12289.4545 5030.2294 258.7079 -113212.7928 1103.4466 4.5790 0.0000 35247.9763 -52966.8395 308.8208 -88214.8158 -52784.3015 309.4018 -12167.1933 -40.0043 455916.6100 11.2618 14.7179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3601000 WRITING COORDINATES TO DCD FILE AT STEP 3601000 WRITING COORDINATES TO RESTART FILE AT STEP 3601000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3601000 FINISHED WRITING RESTART VELOCITIES SMD 3601100 -17.1978 -9.54968 -29.663 0 0 -67.3976 PRESSURE: 3601100 -11691.8 242.751 -224.562 242.751 -11665 -539.995 -270.044 -560.461 -13020.7 GPRESSURE: 3601100 372.496 -115.932 -91.778 -15.4101 435.854 -222.922 6.41117 -354.562 -1156.72 PRESSAVG: 3601100 498.783 -40.6739 100.251 -40.6739 411.781 -218.947 54.1979 -242.569 -899.335 GPRESSAVG: 3601100 505.272 -47.5824 101.103 -44.5226 408.726 -223.383 60.5837 -248.293 -893.39 ENERGY: 3601100 6358.9558 12386.1701 5000.1138 258.0000 -113416.9637 1269.8743 4.4419 0.0000 35140.0676 -52999.3403 307.8754 -88139.4079 -52814.8767 309.0081 -12125.8369 -116.1249 455732.1154 3.7431 6.8691 SMD 3601200 -17.1879 -9.54978 -29.787 0 0 -58.8484 PRESSURE: 3601200 -11818.5 -38.0359 -151.7 -38.0359 -12062.4 84.147 -185.583 75.5287 -12678.9 GPRESSURE: 3601200 609.176 -150.149 -40.7273 -36.5173 442.177 140.619 -72.9438 109.954 -822.707 PRESSAVG: 3601200 559.378 -3.79169 98.5745 -3.79169 403.096 -85.5019 63.0967 -100.4 -999.921 GPRESSAVG: 3601200 561.127 -1.31373 96.144 -12.261 414.036 -77.1742 58.4183 -93.7989 -1004.19 ENERGY: 3601200 6375.9497 12175.6202 5016.3506 245.7376 -113210.1075 1202.6135 1.9332 0.0000 35176.4645 -53015.4381 308.1943 -88191.9027 -52825.1091 308.8897 -12186.5966 76.2153 454773.6371 -12.4827 -9.6750 SMD 3601300 -17.5949 -9.21064 -29.6427 0 0 -68.9448 PRESSURE: 3601300 -11880.6 143.188 -228.251 143.188 -11807.6 54.146 -260.209 42.8948 -13025.5 GPRESSURE: 3601300 473.527 116.064 -89.2297 12.1251 289.394 208.145 -55.7716 139.483 -948.156 PRESSAVG: 3601300 480.292 -30.3975 1.0349 -30.3975 488.451 -30.5613 -36.6916 -41.3138 -991.985 GPRESSAVG: 3601300 477.958 -36.8582 -10.6223 -14.1992 479.499 -42.9457 -32.0205 -46.7515 -988.734 ENERGY: 3601300 6328.2441 12256.8573 5025.2219 233.4992 -113104.8384 1014.3338 1.6583 0.0000 35170.9577 -53074.0662 308.1461 -88245.0239 -52891.6703 308.6064 -12237.9179 -61.7452 455783.4802 -7.7474 -10.4258 SMD 3601400 -17.5391 -9.10996 -29.9192 0 0 -49.8007 PRESSURE: 3601400 -11600.5 -13.9905 -49.4764 -13.9905 -11235.4 -280.353 -71.4036 -295.021 -13453.3 GPRESSURE: 3601400 675.898 -53.7357 34.3669 86.7973 732.155 46.3951 130.858 114.178 -1302.87 PRESSAVG: 3601400 586.979 -21.5282 -72.6692 -21.5282 360.59 45.2267 -97.362 30.678 -1033.26 GPRESSAVG: 3601400 586.497 -13.1136 -62.5606 -32.4013 352.269 53.3826 -90.8341 33.7144 -1029.84 ENERGY: 3601400 6352.3743 12192.4564 5024.1046 260.5562 -113282.2839 1126.3601 1.2780 0.0000 35162.2212 -53162.9331 308.0695 -88325.1543 -52979.6091 308.5572 -12096.3841 35.0615 455583.7694 -28.5630 -30.3577 SMD 3601500 -17.686 -8.85874 -29.8912 0 0 -51.8169 PRESSURE: 3601500 -12233 -67.3 -29.8622 -67.3 -11705.1 78.5766 -43.8631 63.46 -13158.2 GPRESSURE: 3601500 291.025 203.507 -26.2521 88.0385 567.287 160.37 -31.7686 72.7014 -1111.77 PRESSAVG: 3601500 569.358 35.6292 2.58217 35.6292 391.67 -139.892 -13.822 -155.62 -910.997 GPRESSAVG: 3601500 570.445 43.5094 8.35107 44.2131 400.062 -147.234 -24.2844 -154.517 -923.524 ENERGY: 3601500 6337.5989 12173.6545 5020.9834 251.3171 -113258.4130 1168.3291 0.8762 0.0000 35155.5013 -53150.1525 308.0106 -88305.6538 -52973.7528 308.7698 -12365.4255 -84.4875 456344.8114 16.6768 15.6612 SMD 3601600 -17.2864 -8.94167 -29.7258 0 0 -63.3798 PRESSURE: 3601600 -11376.8 -34.5912 -73.4948 -34.5912 -11223.2 -71.9187 -97.7684 -85.7958 -12592.8 GPRESSURE: 3601600 1110.45 51.3963 -132.387 -7.16008 966.152 -43.0451 2.4909 -26.9317 -504.228 PRESSAVG: 3601600 548.468 -40.8021 -10.5473 -40.8021 338.831 -68.5119 -30.0029 -86.2287 -943.439 GPRESSAVG: 3601600 548.706 -48.6856 -18.8315 -45.0832 340.432 -64.4909 -39.4405 -89.5204 -939.212 ENERGY: 3601600 6358.2089 12237.5484 5060.2346 265.3194 -113688.2976 1409.2842 1.5948 0.0000 35159.5997 -53196.5077 308.0465 -88356.1074 -53011.1999 308.3373 -11730.9498 524.1231 455630.0934 -18.7136 -16.6914 SMD 3601700 -17.1587 -9.13325 -29.6221 0 0 -70.6541 PRESSURE: 3601700 -11875 75.9975 159.153 75.9975 -12341.8 -52.653 140.474 -69.2174 -13123.3 GPRESSURE: 3601700 449.293 78.8974 141.429 29.8577 -284.722 151.719 132.394 55.9033 -1170.47 PRESSAVG: 3601700 637.227 25.4442 35.9666 25.4442 427.63 -56.882 11.9836 -72.5249 -961.439 GPRESSAVG: 3601700 634.051 22.2342 43.8553 12.5542 422.856 -59.3106 19.6136 -77.1289 -957.79 ENERGY: 3601700 6436.5846 12123.0713 5000.8008 242.1910 -113385.1696 1227.7562 2.3512 0.0000 35148.7494 -53203.6652 307.9515 -88352.4145 -53023.3060 309.2441 -12446.7277 -335.2985 456420.1987 34.4726 33.0391 SMD 3601800 -17.2043 -8.87424 -29.7138 0 0 -64.3497 PRESSURE: 3601800 -11783.8 168.829 159.005 168.829 -11950.7 -126.939 130.157 -132.178 -13281.7 GPRESSURE: 3601800 495.735 217.619 89.9948 101.227 288.746 -96.0382 68.7259 -63.8073 -1167.46 PRESSAVG: 3601800 544.005 -52.0287 -14.6539 -52.0287 523.023 21.1336 -37.0772 13.6485 -1041.91 GPRESSAVG: 3601800 550.526 -53.3677 -28.591 -35.7652 527.286 24.1356 -27.7044 9.34007 -1043.33 ENERGY: 3601800 6407.9070 12257.2631 5022.4577 238.0157 -113349.3573 1172.4557 4.0146 0.0000 34996.5312 -53250.7124 306.6178 -88247.2435 -53071.0676 308.3480 -12338.7174 -127.6589 455442.4527 8.3716 11.4933 SMD 3601900 -17.4048 -9.01057 -29.8446 0 0 -55.3303 PRESSURE: 3601900 -11771.3 -204.464 459.156 -204.464 -11376.6 -3.75322 435.6 -11.4205 -12493.6 GPRESSURE: 3601900 657.13 -29.7033 173.733 96.9502 802.638 125.279 254.645 124.952 -503.519 PRESSAVG: 3601900 549.281 21.8088 90.8478 21.8088 415.423 -30.9345 64.7462 -42.4032 -866.11 GPRESSAVG: 3601900 550.059 13.4637 95.4327 15.3563 413.384 -29.2596 56.0272 -26.0554 -865.996 ENERGY: 3601900 6433.4037 12158.9515 5002.3655 262.3173 -113401.6754 1235.0826 2.9470 0.0000 35093.6193 -53212.9885 307.4685 -88306.6078 -53024.3571 307.8385 -11880.5017 318.7497 455650.4844 32.8648 32.4824 SMD 3602000 -17.0872 -8.80183 -29.3637 0 0 -88.8161 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3602000 -11735.6 8.27418 446.895 8.27418 -11747.6 -287.375 427.466 -286.72 -13044.6 GPRESSURE: 3602000 840.426 -89.7658 352.029 -26.0405 363.549 -70.6585 400.92 6.7556 -1021.3 PRESSAVG: 3602000 423.297 -31.6789 73.1581 -31.6789 442.437 -16.062 51.0556 -15.6437 -955.553 GPRESSAVG: 3602000 420.284 -21.1462 83.5203 -27.5829 441.88 -16.1664 52.2572 -21.5217 -951.889 TIMING: 3602000 CPU: 83838.1, 0.0232823/step Wall: 83838.1, 0.0232823/step, 15.5086 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3602000 6395.3300 12143.3971 5017.5335 244.5053 -113132.3134 1135.3057 3.1754 0.0000 35080.3225 -53112.7437 307.3520 -88193.0663 -52925.7830 308.3567 -12175.9354 60.8919 456742.7313 -29.9394 -29.9084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3602000 WRITING COORDINATES TO DCD FILE AT STEP 3602000 WRITING COORDINATES TO RESTART FILE AT STEP 3602000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3602000 FINISHED WRITING RESTART VELOCITIES SMD 3602100 -17.206 -8.862 -29.6077 0 0 -71.9344 PRESSURE: 3602100 -11885.7 85.9004 302.823 85.9004 -11674.6 -300.662 283.474 -310.704 -13297.1 GPRESSURE: 3602100 412.25 4.87762 257.5 63.434 347.461 -312.138 249.201 -112.922 -1068.04 PRESSAVG: 3602100 530.105 82.794 35.4583 82.794 465.606 -38.0732 17.1775 -41.524 -966.63 GPRESSAVG: 3602100 528.629 76.5076 22.578 77.3415 456.051 -32.7498 25.2853 -43.7149 -970.118 ENERGY: 3602100 6387.0094 12160.2935 4988.9392 233.6843 -113289.8770 1134.8955 3.8095 0.0000 35183.9141 -53197.3315 308.2596 -88381.2456 -53013.7634 308.0738 -12285.7966 -102.7770 456332.2105 9.6937 4.8541 SMD 3602200 -17.3086 -9.1486 -29.6292 0 0 -70.5059 PRESSURE: 3602200 -11776.9 300.011 90.3474 300.011 -11407.3 196.576 63.2931 174.874 -12755.9 GPRESSURE: 3602200 343.022 137.498 135.426 290.599 519.186 108.259 23.9948 243.934 -909.155 PRESSAVG: 3602200 573.152 20.812 73.6304 20.812 539.261 -83.2143 48.9863 -99.6213 -1089.32 GPRESSAVG: 3602200 568.623 17.1143 80.5716 23.1488 539.882 -93.2859 45.8787 -93.1744 -1089.25 ENERGY: 3602200 6420.1345 12248.2787 4986.9554 249.4989 -113227.5565 997.7403 4.0019 0.0000 35041.0614 -53279.8854 307.0080 -88320.9468 -53096.4756 308.1738 -11980.0240 -15.6491 456758.2215 7.6992 6.4176 SMD 3602300 -16.9991 -9.22606 -29.4673 0 0 -81.8225 PRESSURE: 3602300 -11565.3 53.4841 41.4989 53.4841 -12250.8 36.7533 17.5364 15.9878 -13702.6 GPRESSURE: 3602300 444.067 -17.9155 204.598 -9.50824 -98.9173 -8.3197 33.8981 16.4048 -1537.59 PRESSAVG: 3602300 535.941 -46.7971 110.894 -46.7971 397.787 -38.7571 83.4579 -59.4041 -963.018 GPRESSAVG: 3602300 539.861 -45.4943 108.621 -45.6379 402.659 -30.2049 83.2261 -73.6706 -960.866 ENERGY: 3602300 6317.3544 12174.4629 5019.3332 243.6673 -113151.6806 981.7559 3.2608 0.0000 35122.6393 -53289.2069 307.7227 -88411.8461 -53101.0465 308.1456 -12506.2056 -397.4795 456962.1233 -9.7632 -6.1156 SMD 3602400 -16.7913 -9.33582 -29.7728 0 0 -60.6664 PRESSURE: 3602400 -11240.1 105.25 -188.625 105.25 -11311.6 -305.901 -223.596 -317.52 -12909.9 GPRESSURE: 3602400 1173.97 56.1562 -50.3052 133.748 805.158 -154.097 21.1643 -74.621 -761.113 PRESSAVG: 3602400 604.499 -9.05582 57.0547 -9.05582 458.697 21.8553 23.1908 5.22585 -1041.22 GPRESSAVG: 3602400 606.563 -7.12176 69.514 -5.26642 464.315 17.2323 17.1622 16.2659 -1040.99 ENERGY: 3602400 6352.6781 12084.1356 4993.9828 234.0775 -113541.1636 1340.6227 2.8566 0.0000 35144.5143 -53388.2960 307.9144 -88532.8103 -53205.0785 308.1942 -11820.5566 406.0042 455856.3399 7.3260 9.9626 SMD 3602500 -16.6421 -9.49564 -29.9024 0 0 -51.731 PRESSURE: 3602500 -11440.6 16.5595 51.0681 16.5595 -11136.2 -329.36 24.273 -347.613 -13313.9 GPRESSURE: 3602500 767.359 -2.45978 265.931 15.6532 835.681 -427.915 160.17 -381.454 -1117.95 PRESSAVG: 3602500 548.282 23.3262 69.1148 23.3262 462.549 -41.1655 36.7517 -58.7782 -1015.87 GPRESSAVG: 3602500 554.412 31.1696 52.017 15.1876 456.109 -48.7732 31.967 -69.1107 -1018.94 ENERGY: 3602500 6338.5485 12223.9894 4982.7144 258.1344 -113630.9291 1334.3462 2.7316 0.0000 35155.4828 -53334.9819 308.0105 -88490.4647 -53144.0073 307.9826 -11963.5776 161.6960 456387.5693 -1.6790 -2.8051 SMD 3602600 -16.9047 -9.35305 -29.4537 0 0 -82.9762 PRESSURE: 3602600 -11861.6 -30.0413 127.871 -30.0413 -11484.2 -10.6879 118.521 -31.3825 -14012.3 GPRESSURE: 3602600 534.561 146.36 317.709 160.691 507.947 0.776601 239.635 -354.29 -1707 PRESSAVG: 3602600 628.905 -30.3955 -8.80066 -30.3955 573.824 -99.8695 -23.176 -116.931 -1280.19 GPRESSAVG: 3602600 621.521 -30.0372 -11.4957 -24.5099 570.511 -90.795 -17.2335 -107.559 -1275.37 ENERGY: 3602600 6392.3462 12256.3529 4930.8244 256.6799 -113556.0566 1282.8729 1.6973 0.0000 35167.5081 -53267.7749 308.1158 -88435.2830 -53082.6561 308.2128 -12452.7145 -221.4981 456520.5957 -25.8215 -27.7781 SMD 3602700 -17.6858 -9.65068 -29.5691 0 0 -75.0305 PRESSURE: 3602700 -11613.6 157.533 -103.046 157.533 -11331.6 -43.0797 -122.692 -67.0654 -12604.9 GPRESSURE: 3602700 915.202 63.1108 -36.8631 238.754 770.348 -125.159 -53.0618 -159.826 -677.304 PRESSAVG: 3602700 591.16 20.9222 52.7672 20.9222 484.388 -107.851 34.8292 -131.858 -1091.06 GPRESSAVG: 3602700 587.746 7.10676 65.3207 23.8532 487.636 -111.732 33.7003 -133.905 -1091.97 ENERGY: 3602700 6337.9080 12144.9940 4984.7430 253.8844 -113360.9345 1190.1737 2.8331 0.0000 35059.3176 -53387.0808 307.1679 -88446.3984 -53204.4066 308.5902 -11850.0258 336.0817 456704.6676 -5.1698 -5.5304 SMD 3602800 -17.7011 -9.33633 -29.9078 0 0 -51.5648 PRESSURE: 3602800 -11385 20.2733 -7.22057 20.2733 -12016.3 -97.2817 -16.5584 -113.69 -13538.8 GPRESSURE: 3602800 744.911 93.1102 41.5603 51.6887 506.861 -159.829 26.0092 -156.514 -1054.59 PRESSAVG: 3602800 781.032 -3.97138 119.826 -3.97138 474.74 -39.2695 107.026 -60.9668 -1221.69 GPRESSAVG: 3602800 787.341 1.69901 122.123 -5.40727 478.355 -33.2196 112.798 -60.0907 -1223.33 ENERGY: 3602800 6375.3475 12294.0179 5057.1935 238.3579 -113724.0935 1263.8348 2.0488 0.0000 35124.1978 -53369.0953 307.7364 -88493.2930 -53193.4685 308.3918 -12313.3382 65.7259 455960.8417 11.3622 14.1204 SMD 3602900 -17.3977 -9.24972 -29.7491 0 0 -62.6634 PRESSURE: 3602900 -11487.4 -183.48 37.7232 -183.48 -12193.5 -117.727 10.4556 -134.793 -13537.7 GPRESSURE: 3602900 800.385 -88.0857 180.795 -36.3637 277.507 -229.043 -134 -281.429 -924.676 PRESSAVG: 3602900 744.426 -3.67867 109.344 -3.67867 477.077 -28.5287 90.8433 -46.443 -1189.3 GPRESSAVG: 3602900 738.085 -7.06325 107.11 -3.15268 471.131 -41.7601 77.4278 -41.0329 -1178.19 ENERGY: 3602900 6401.6971 12147.8727 5034.3796 240.5657 -113762.9812 1347.2775 2.8836 0.0000 35089.5561 -53498.7490 307.4329 -88588.3050 -53315.5740 308.3117 -12406.2042 51.0718 455865.7385 10.7341 10.3433 SMD 3603000 -17.2041 -9.2774 -29.8341 0 0 -56.8294 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3603000 -11296.5 -51.0986 60.1732 -51.0986 -12118.8 -242.298 30.7215 -261.687 -13211.5 GPRESSURE: 3603000 605.658 236.809 -41.4013 176.814 -11.5969 -228.677 17.1384 -249.842 -1019.83 PRESSAVG: 3603000 658.719 12.0533 64.9562 12.0533 444.118 -42.9587 38.4892 -59.8439 -1089.95 GPRESSAVG: 3603000 662.981 19.4264 53.8774 14.6256 445.925 -36.7165 41.2959 -65.4489 -1100.17 TIMING: 3603000 CPU: 83861.4, 0.0232941/step Wall: 83861.4, 0.0232941/step, 15.51 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3603000 6266.8960 12228.1700 5077.3516 253.7220 -113561.6473 1266.5353 3.0414 0.0000 34931.7794 -53534.1515 306.0505 -88465.9309 -53349.1891 307.4517 -12208.9375 -141.9230 456493.9212 4.2943 2.9128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3603000 WRITING COORDINATES TO DCD FILE AT STEP 3603000 WRITING COORDINATES TO RESTART FILE AT STEP 3603000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3603000 FINISHED WRITING RESTART VELOCITIES SMD 3603100 -17.3175 -9.24682 -30.0066 0 0 -44.9081 PRESSURE: 3603100 -10973.2 127.03 267.317 127.03 -11936.8 193.404 239.693 177.78 -13728.3 GPRESSURE: 3603100 622.828 -94.4718 151.318 103.258 256.437 238.988 241.629 137.914 -1229.37 PRESSAVG: 3603100 827.444 33.8871 98.5564 33.8871 400.408 -56.3535 69.4821 -75.9247 -1201.06 GPRESSAVG: 3603100 821.589 32.8065 99.1301 21.1538 401.586 -53.1191 89.0739 -80.478 -1195 ENERGY: 3603100 6306.7364 12208.9222 4997.0062 232.6855 -113463.0523 1320.9676 2.7467 0.0000 34829.9706 -53564.0171 305.1585 -88393.9878 -53375.5282 306.8629 -12212.7749 -116.7006 457346.0459 8.9317 9.3928 SMD 3603200 -17.5117 -9.23844 -29.4262 0 0 -85.3063 PRESSURE: 3603200 -10765.6 78.4841 335.882 78.4841 -11741.2 335.799 315.06 324.643 -13459.8 GPRESSURE: 3603200 1105.81 72.9953 382.281 117.976 649.375 161.483 349.369 145.433 -997.97 PRESSAVG: 3603200 892.346 4.94768 232.441 4.94768 394.612 90.7672 211.071 79.5101 -1330.36 GPRESSAVG: 3603200 892.426 5.82053 242.365 8.41724 400.874 89.964 194.798 81.7419 -1335.27 ENERGY: 3603200 6243.7609 12173.9444 5062.8618 230.3427 -113527.6870 1206.5559 2.7272 0.0000 35006.0907 -53601.4033 306.7016 -88607.4940 -53409.3855 306.6262 -11988.9011 252.4068 456460.9685 -14.4684 -13.9889 SMD 3603300 -17.7736 -9.25345 -29.1411 0 0 -105.181 PRESSURE: 3603300 -10971.2 -77.6764 -151.008 -77.6764 -12169.6 -411.729 -168.877 -422.507 -13612.8 GPRESSURE: 3603300 1166.44 38.9539 -2.37376 23.779 286.581 -343.735 47.5814 -350.368 -1365.48 PRESSAVG: 3603300 792.576 -29.3329 81.2178 -29.3329 301.344 -30.6665 59.6018 -42.6072 -1140.99 GPRESSAVG: 3603300 795.012 -30.3836 88.9818 -25.2528 295.161 -30.8777 66.6052 -31.9192 -1152.99 ENERGY: 3603300 6310.4056 12253.9943 4975.2470 248.1542 -113779.8368 1462.1283 1.6424 0.0000 35000.0744 -53528.1906 306.6489 -88528.2649 -53347.8940 306.6732 -12251.2255 29.1789 456190.5080 -15.6892 -20.9393 SMD 3603400 -17.7003 -9.02023 -29.4559 0 0 -83.3807 PRESSURE: 3603400 -11672.1 -446.421 -177.355 -446.421 -12565.5 -362.052 -196.584 -363.747 -14101.4 GPRESSURE: 3603400 357.493 -294.275 -97.3494 -355.147 -110.486 -308.847 -62.0907 -101.559 -1734.06 PRESSAVG: 3603400 890.345 -111.389 39.4708 -111.389 330.778 -6.6961 20.9488 -15.4923 -1037.89 GPRESSAVG: 3603400 894.117 -112.82 31.2065 -111.15 329.157 -0.619592 23.5151 -23.4697 -1019.86 ENERGY: 3603400 6324.2494 12250.6789 5028.1966 224.1188 -113547.5287 1124.3431 1.5010 0.0000 35127.2588 -53467.1821 307.7632 -88594.4409 -53282.7410 307.4217 -12779.6568 -495.6860 457449.1880 61.0788 67.8033 SMD 3603500 -17.0407 -8.92582 -29.1948 0 0 -101.591 PRESSURE: 3603500 -10315.8 -307.212 -146.66 -307.212 -11974.6 -117.582 -178.736 -125.577 -13233.2 GPRESSURE: 3603500 1493.49 -346.326 -186.836 -212.436 553.501 -51.812 -193.024 -78.8111 -701.092 PRESSAVG: 3603500 786.349 -98.0813 115.776 -98.0813 346.195 -22.0642 90.5992 -25.085 -1160.79 GPRESSAVG: 3603500 783.862 -94.3744 110.17 -96.2573 353.228 -32.3534 86.7141 -13.525 -1166.12 ENERGY: 3603500 6252.0687 12183.9018 5016.2249 232.3815 -113754.4949 1391.4440 3.3430 0.0000 35185.2517 -53489.8794 308.2713 -88675.1311 -53303.8883 307.6337 -11841.1990 448.6320 457010.8011 -9.4165 -9.6779 SMD 3603600 -17.0421 -8.99254 -29.5247 0 0 -78.7385 PRESSURE: 3603600 -11471.3 -177.495 84.2364 -177.495 -12046.6 12.9167 73.6493 0.582338 -14556 GPRESSURE: 3603600 525.476 -181.181 83.0916 -124.621 272.989 -60.0298 43.9355 -44.0784 -1726.1 PRESSAVG: 3603600 752.252 -89.4343 9.93787 -89.4343 418.929 -66.5637 -10.5749 -76.2583 -1165.09 GPRESSAVG: 3603600 749.852 -93.4526 9.11529 -90.5689 416.557 -62.1532 -16.5515 -82.1157 -1160.16 ENERGY: 3603600 6342.1186 12194.4880 4965.4041 237.5927 -113517.6589 1156.3325 1.7848 0.0000 35130.1678 -53489.7703 307.7887 -88619.9381 -53305.7514 308.3149 -12691.2673 -309.2119 457136.5308 2.0305 2.0817 SMD 3603700 -17.4844 -8.94175 -29.5813 0 0 -74.8762 PRESSURE: 3603700 -11002.7 -155.206 8.19042 -155.206 -11729.2 75.9753 0.0871534 58.4131 -13412.5 GPRESSURE: 3603700 779.297 -196.625 -56.5066 -231.279 485.134 101.678 -174.917 93.7657 -1181.86 PRESSAVG: 3603700 663.843 -136.938 123.479 -136.938 412.722 83.7211 116.274 69.0917 -1098.44 GPRESSAVG: 3603700 662.696 -132.785 128.263 -133.961 407.552 77.9215 119.355 68.1054 -1098.17 ENERGY: 3603700 6316.9541 12195.3374 5014.9804 259.9327 -113349.5697 1182.8394 2.2874 0.0000 34969.4499 -53407.7886 306.3806 -88377.2385 -53228.4835 307.8248 -12048.1528 27.5247 457078.2527 -7.2911 -9.3069 SMD 3603800 -17.812 -8.86208 -29.277 0 0 -96.0902 PRESSURE: 3603800 -11483.1 -201.689 295.243 -201.689 -12324.1 -70.2872 266.633 -84.8744 -13617.5 GPRESSURE: 3603800 638.571 -238.672 201.562 -455.339 -0.945879 -25.0955 135.916 -47.49 -1540.56 PRESSAVG: 3603800 776.182 -16.528 38.7459 -16.528 431.904 130.589 20.6724 113.53 -1076.11 GPRESSAVG: 3603800 780.2 -17.2162 35.4654 -26.5584 440.927 131.664 26.8475 116.587 -1090.53 ENERGY: 3603800 6315.0273 12322.7589 4972.5114 235.3392 -113545.7556 1269.1027 2.0517 0.0000 35061.6891 -53367.2754 307.1887 -88428.9646 -53189.3775 307.6151 -12474.9012 -300.9780 455648.0073 43.9930 43.5312 SMD 3603900 -17.1219 -8.94441 -29.5145 0 0 -79.6548 PRESSURE: 3603900 -10405.5 -177.543 187.904 -177.543 -11690.4 57.3898 163.714 47.2279 -13038.1 GPRESSURE: 3603900 1530.72 -330.133 10.3053 -270.005 952.987 284.161 17.0163 -84.3926 -789.07 PRESSAVG: 3603900 816.449 -35.6443 82.0682 -35.6443 377.833 3.43858 52.7866 -11.7112 -1127.31 GPRESSAVG: 3603900 812.194 -42.9791 83.4914 -33.313 378.771 10.1755 50.7184 -15.3525 -1124.05 ENERGY: 3603900 6229.5813 12300.0444 5040.9961 237.9106 -113584.9743 1334.3226 1.7001 0.0000 34989.7363 -53450.6828 306.5583 -88440.4192 -53266.1066 308.2192 -11711.3446 564.8779 456439.6013 22.3242 22.3039 SMD 3604000 -16.7556 -9.11371 -29.5653 0 0 -76.1973 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3604000 -11752.5 320.987 0.633597 320.987 -12657.4 -32.3224 -20.0258 -43.4958 -13557.2 GPRESSURE: 3604000 741.61 98.2705 17.1614 43.9827 -130.632 -134.512 58.1849 -33.8662 -1388.25 PRESSAVG: 3604000 714.485 -120.038 120.9 -120.038 403.468 -9.13929 95.333 -22.3999 -1181.6 GPRESSAVG: 3604000 720.733 -114.211 120.232 -114.105 396.208 -8.29127 98.2148 -30.7689 -1181.22 TIMING: 3604000 CPU: 83884.7, 0.0232833/step Wall: 83884.7, 0.0232833/step, 15.4963 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3604000 6350.1729 12300.2971 5039.6473 254.7721 -113389.2456 1091.8969 1.5362 0.0000 34906.3600 -53444.5631 305.8278 -88350.9231 -53264.0789 307.6857 -12655.7186 -259.0891 457170.4534 -21.2166 -21.4277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3604000 WRITING COORDINATES TO DCD FILE AT STEP 3604000 WRITING COORDINATES TO RESTART FILE AT STEP 3604000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3604000 FINISHED WRITING RESTART VELOCITIES SMD 3604100 -16.8139 -8.8835 -29.2984 0 0 -94.8107 PRESSURE: 3604100 -11566.8 -19.1278 45.242 -19.1278 -11859.2 1.25071 45.8976 -5.84932 -13240.6 GPRESSURE: 3604100 757.976 -62.6742 78.3943 -13.4412 320.956 -77.3148 -41.2265 -0.99708 -1041.41 PRESSAVG: 3604100 734.55 1.20129 -5.5254 1.20129 366.635 3.89215 -15.665 -5.64007 -1038.95 GPRESSAVG: 3604100 736.705 5.76772 -1.75451 -8.02597 366.258 -5.05579 -21.9228 -3.17849 -1034.17 ENERGY: 3604100 6310.5488 12261.8992 4945.2662 271.5556 -113825.9252 1367.0851 0.9795 0.0000 35075.0163 -53593.5745 307.3055 -88668.5908 -53406.8523 307.9453 -12222.1978 12.5059 456867.7070 20.7443 22.9315 SMD 3604200 -16.741 -9.01585 -29.8121 0 0 -59.1896 PRESSURE: 3604200 -11719.4 139.691 173.464 139.691 -11706.7 163.547 157.357 158.432 -13299.9 GPRESSURE: 3604200 615.377 156.68 140.097 -11.6961 295.066 56.6828 28.5665 -10.8362 -1242.69 PRESSAVG: 3604200 713.596 -20.6583 59.6848 -20.6583 421.167 -14.7416 49.875 -22.502 -1077.8 GPRESSAVG: 3604200 715.615 -23.1199 59.6379 -14.0587 419.599 -9.93053 36.0592 -18.554 -1079.48 ENERGY: 3604200 6266.9596 12144.3828 5051.3537 240.6556 -113488.0290 1229.3935 0.5950 0.0000 34951.6767 -53603.0122 306.2249 -88554.6888 -53415.6153 306.6707 -12241.9957 -110.7489 456980.1886 18.9886 18.5769 LDB: ============= START OF LOAD BALANCING ============== 83933.8 LDB: ============== END OF LOAD BALANCING =============== 83933.8 SMD 3604300 -16.3876 -9.05851 -29.6287 0 0 -72.0036 PRESSURE: 3604300 -11380.2 107.678 -106.152 107.678 -12020.1 137.609 -124.83 133.954 -12196.6 GPRESSURE: 3604300 1056.4 -100.192 -53.7573 -52.3318 477.012 178.097 93.2685 7.09258 -269.562 PRESSAVG: 3604300 682.996 9.18118 10.9192 9.18118 396.71 -103.181 -4.05541 -107.088 -1037.16 GPRESSAVG: 3604300 682.568 4.01391 10.8981 12.6591 402.67 -98.9422 14.4634 -110.626 -1042.14 ENERGY: 3604300 6374.7486 12271.7947 5041.7525 265.5618 -114057.1561 1669.2644 1.0043 0.0000 34870.1685 -53562.8612 305.5107 -88433.0297 -53378.6454 306.6087 -11865.6234 421.2827 455002.8561 14.1831 14.3664 LDB: ============= START OF LOAD BALANCING ============== 83936.1 LDB: TIME 83936.1 LOAD: AVG 1.54427 MAX 1.59688 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26165 LDB: TIME 83936.1 LOAD: AVG 1.54427 MAX 1.59688 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26165 LDB: ============== END OF LOAD BALANCING =============== 83936.1 SMD 3604400 -16.7511 -9.16135 -29.6201 0 0 -72.6656 PRESSURE: 3604400 -11015.4 -70.5247 -39.9127 -70.5247 -11837.8 243.893 -71.181 236.943 -12982.6 GPRESSURE: 3604400 927.264 -39.9713 -248.303 -235.295 477.343 249.362 104.106 225.626 -870.935 PRESSAVG: 3604400 705.496 -0.456132 13.8123 -0.456132 375.373 -152.827 -5.4953 -158.652 -1123.86 GPRESSAVG: 3604400 702.745 3.52618 14.0756 -0.596143 377.907 -155.164 -9.39722 -142.247 -1123.05 ENERGY: 3604400 6272.1056 12196.3443 5026.2538 246.5054 -113390.1546 1318.6183 3.3665 0.0000 34790.7266 -53536.2340 304.8147 -88326.9606 -53364.5389 307.6553 -11945.2851 177.8906 456536.0389 -14.3296 -14.1312 SMD 3604500 -17.1817 -8.95417 -29.898 0 0 -53.4319 PRESSURE: 3604500 -11451.9 240.241 -95.8608 240.241 -12017.5 -70.2014 -118.508 -65.839 -12979.4 GPRESSURE: 3604500 775.757 52.8378 -13.0439 30.3688 403.45 66.6769 -31.2339 206.445 -835.599 PRESSAVG: 3604500 612.671 72.2689 50.0065 72.2689 393.498 25.8893 22.8533 26.1623 -1035.97 GPRESSAVG: 3604500 604.69 73.172 47.7292 75.4537 392.872 29.6238 16.7036 16.785 -1027.92 ENERGY: 3604500 6253.4978 12296.8351 5034.6821 228.6013 -113447.7052 1188.7743 2.0382 0.0000 35056.3682 -53386.9082 307.1421 -88443.2764 -53202.2289 307.1456 -12149.6175 114.5362 456945.0012 -9.9322 -10.1207 SMD 3604600 -17.3427 -8.91317 -29.8668 0 0 -55.6669 PRESSURE: 3604600 -11844 64.9713 -75.9681 64.9713 -12160.3 -295.709 -90.8403 -301.858 -13348.7 GPRESSURE: 3604600 486.766 -52.0327 93.9525 -45.9111 62.0691 -187.32 -109.565 -207.315 -1279.4 PRESSAVG: 3604600 660.35 96.2966 -37.0585 96.2966 446.357 -58.8088 -53.9904 -59.0066 -1039.31 GPRESSAVG: 3604600 666.442 97.3966 -35.6026 85.1771 431.882 -65.6738 -46.0944 -58.5473 -1042.8 ENERGY: 3604600 6397.1280 12108.2089 4965.9352 250.5850 -113708.0376 1357.6353 1.5530 0.0000 35253.7875 -53373.2047 308.8718 -88626.9922 -53178.6398 307.8474 -12450.9928 -243.5213 456442.7918 22.4658 18.5076 SMD 3604700 -17.535 -8.86783 -29.7735 0 0 -62.2213 PRESSURE: 3604700 -11426.5 120.047 398.759 120.047 -11208.4 -403.482 383.164 -419.113 -13240.7 GPRESSURE: 3604700 542.835 -60.7109 270.435 6.49804 625.903 -176.299 245.961 -279.86 -996.921 PRESSAVG: 3604700 658.816 60.1517 -52.3352 60.1517 466.856 -103.893 -66.2689 -117.817 -1058.58 GPRESSAVG: 3604700 656.463 65.8901 -59.5247 60.44 473.139 -98.2189 -72.0777 -130.031 -1066.26 ENERGY: 3604700 6224.4508 12101.8397 5065.6045 263.8390 -113588.8266 1320.9031 2.3413 0.0000 35250.3006 -53359.5475 308.8412 -88609.8481 -53172.0943 308.2612 -11958.5369 57.2724 457134.2149 22.3648 21.1151 SMD 3604800 -17.1145 -8.90156 -29.7197 0 0 -66.0247 PRESSURE: 3604800 -11474.3 100.734 591.445 100.734 -11525.5 -204.779 573.634 -218.443 -13198.9 GPRESSURE: 3604800 753.711 -65.4445 244.763 0.643808 550.926 -40.8807 391.836 -129.163 -821.165 PRESSAVG: 3604800 737.103 66.5932 35.0812 66.5932 382.651 -89.7833 16.0578 -106.333 -1186.62 GPRESSAVG: 3604800 740.845 60.7854 35.477 76.6887 389.547 -91.7991 23.6714 -100.413 -1185.31 ENERGY: 3604800 6246.6213 12216.8907 5004.6945 254.4927 -113543.4582 1504.7425 1.9469 0.0000 34972.5832 -53341.4865 306.4080 -88314.0696 -53162.1330 308.2671 -12066.2066 161.1573 455686.7583 -22.2903 -18.3055 SMD 3604900 -16.8429 -8.91538 -29.8853 0 0 -54.5863 PRESSURE: 3604900 -11662.5 201.272 -141.353 201.272 -11736.9 -143.303 -170.38 -151.777 -13438.7 GPRESSURE: 3604900 657.686 -59.7302 -9.76726 127.602 433.479 -56.0666 -1.50462 -154.661 -1336.89 PRESSAVG: 3604900 707.911 120.254 111.545 120.254 365.618 -17.3839 87.7247 -29.0906 -1070.23 GPRESSAVG: 3604900 701.484 121.618 115.212 112.855 361.883 -24.5376 88.3468 -22.1328 -1062.09 ENERGY: 3604900 6218.9056 12194.1509 5056.9630 244.3387 -113298.5626 1119.4503 2.4983 0.0000 35037.5816 -53424.6744 306.9775 -88462.2559 -53237.0950 306.9615 -12279.3334 -81.9086 456147.6098 1.0994 0.4245 SMD 3605000 -16.8711 -9.21005 -29.9272 0 0 -51.7462 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3605000 -11937 -238.478 -107.991 -238.478 -12439 29.8397 -129.276 27.1373 -13341.7 GPRESSURE: 3605000 462.697 -170.767 149.991 -221.553 166.343 -9.24849 100.612 -41.949 -1289.61 PRESSAVG: 3605000 767.904 -16.6173 60.4779 -16.6173 428.31 -55.3562 34.7998 -63.9441 -1200.15 GPRESSAVG: 3605000 778.262 -11.9525 60.1149 -9.32248 429.761 -58.1608 21.8285 -68.4055 -1210.27 TIMING: 3605000 CPU: 83908, 0.0232774/step Wall: 83908, 0.0232774/step, 15.486 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3605000 6329.3897 12208.1927 5059.2266 233.0937 -113489.2375 1178.6729 1.3836 0.0000 35118.6876 -53360.5908 307.6881 -88479.2784 -53177.6746 307.9468 -12572.5651 -220.1914 455005.9870 -1.3134 -0.7506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3605000 WRITING COORDINATES TO DCD FILE AT STEP 3605000 WRITING COORDINATES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART VELOCITIES SMD 3605100 -17.2655 -9.09948 -30.0487 0 0 -43.3779 PRESSURE: 3605100 -11482.1 -137.677 -324.476 -137.677 -12175.3 -144.073 -347.893 -140.517 -13700.4 GPRESSURE: 3605100 762.337 47.125 -114.899 -126.14 418.042 6.42235 163.573 31.3318 -1373.27 PRESSAVG: 3605100 693.613 6.40243 100.034 6.40243 474.219 0.576135 73.4988 2.15467 -1184 GPRESSAVG: 3605100 686.93 4.5595 106.848 6.40945 468.084 12.6674 78.3556 -1.27314 -1186.66 ENERGY: 3605100 6328.4811 12100.0235 4994.1423 253.1245 -113397.7310 1178.3406 1.7132 0.0000 35168.8919 -53373.0139 308.1280 -88541.9058 -53188.1292 308.5552 -12452.5892 -64.2971 455279.8504 -5.3901 -10.5494 SMD 3605200 -17.2862 -8.70184 -29.7162 0 0 -66.5473 PRESSURE: 3605200 -11458.6 259.287 19.3294 259.287 -12256.7 68.3724 4.33353 70.4212 -13305.4 GPRESSURE: 3605200 656.487 123.176 245.507 295.52 99.8942 105.669 -93.4433 -73.9557 -1199.61 PRESSAVG: 3605200 737.133 3.83599 27.2874 3.83599 511.977 -8.48274 10.4879 -4.78577 -1217.59 GPRESSAVG: 3605200 735.755 -4.06044 21.8859 -8.94138 509.342 -12.9603 15.188 3.00316 -1211.32 ENERGY: 3605200 6300.3179 12043.7777 4986.9893 264.1552 -113308.6800 1170.2294 2.0423 0.0000 35202.2172 -53338.9509 308.4199 -88541.1681 -53159.6401 308.1070 -12340.2253 -147.7431 455236.5046 10.5054 11.2598 SMD 3605300 -17.4467 -8.57319 -29.4607 0 0 -84.368 PRESSURE: 3605300 -11169.4 156.894 92.6361 156.894 -11510.1 174.556 69.8463 183.362 -13160.1 GPRESSURE: 3605300 668.491 278.772 44.0782 352.809 393.949 -2.72717 -30.0985 89.423 -1081.42 PRESSAVG: 3605300 725.622 105.808 107.973 105.808 387.411 -53.034 92.7201 -47.9597 -1110.43 GPRESSAVG: 3605300 714.706 104.607 100.826 112.576 396.409 -41.2776 97.439 -53.1089 -1107.23 ENERGY: 3605300 6317.2332 12219.3738 5000.4893 247.8222 -113323.8158 1104.8808 3.2487 0.0000 35180.0522 -53250.7157 308.2257 -88430.7679 -53071.0451 308.2723 -11946.5252 -6.3269 454825.9437 0.8674 1.2941 SMD 3605400 -17.6167 -8.66005 -29.4655 0 0 -84.1045 PRESSURE: 3605400 -11391.5 235.451 437.175 235.451 -12015.8 -37.4012 412.997 -36.9217 -13622 GPRESSURE: 3605400 319.66 140.369 266.008 211.471 297.352 -23.1596 -2.5813 31.4078 -1577.14 PRESSAVG: 3605400 880.249 111.214 73.3829 111.214 356.625 -14.0231 50.0973 -7.42156 -1220.83 GPRESSAVG: 3605400 886.766 125.053 75.1973 115.102 356.429 -26.6932 40.8633 -2.35801 -1228.9 ENERGY: 3605400 6326.0200 12133.9950 5039.4083 257.3016 -113288.6767 1086.6068 1.9452 0.0000 35173.0946 -53270.3052 308.1648 -88443.3998 -53091.1951 308.6455 -12343.1144 -320.0435 454722.8512 5.3466 4.7654 SMD 3605500 -17.4267 -8.82759 -29.3574 0 0 -91.6825 PRESSURE: 3605500 -10897.8 74.6645 88.1931 74.6645 -11411.8 -377.156 63.0945 -372.805 -12540.7 GPRESSURE: 3605500 1179.67 199.67 27.0476 139.565 1088.08 -411.559 -17.1032 -148.642 -301.874 PRESSAVG: 3605500 794.556 117.936 161.539 117.936 402.099 -109.576 136.003 -104.718 -1198.51 GPRESSAVG: 3605500 792.406 112.093 174.34 111.392 407.208 -104.3 137.574 -106.983 -1192.08 ENERGY: 3605500 6293.5138 12181.4893 5021.1931 244.4560 -113604.2083 1420.7526 2.2532 0.0000 35253.3212 -53187.2291 308.8677 -88440.5503 -53001.9716 308.1445 -11616.7609 655.2923 453943.9632 -0.6168 2.5112 SMD 3605600 -17.4525 -8.63371 -29.1201 0 0 -108.24 PRESSURE: 3605600 -10930.9 57.3877 382.473 57.3877 -11413.8 -148.56 362.722 -146.18 -13273.1 GPRESSURE: 3605600 1158.08 140.762 225.044 -11.908 559.451 -242.796 319.454 -78.575 -996.588 PRESSAVG: 3605600 732.838 63.0956 12.9939 63.0956 403 -54.7596 -9.28591 -54.2902 -1198.9 GPRESSAVG: 3605600 744.542 59.4268 6.71462 59.5038 401.288 -55.6715 -14.3062 -49.3862 -1202.49 ENERGY: 3605600 6317.3461 12230.5736 5034.9891 237.8973 -113657.2610 1424.3350 2.0127 0.0000 35252.7290 -53157.3782 308.8625 -88410.1072 -52969.6655 309.6449 -11872.5806 240.3130 454754.8537 -21.0198 -18.8882 SMD 3605700 -17.2076 -9.1272 -29.5868 0 0 -75.8815 PRESSURE: 3605700 -11942.2 -34.6283 67.9344 -34.6283 -11877.4 -139.898 66.0834 -146.303 -13619.6 GPRESSURE: 3605700 151.779 -211.066 59.0977 -126.762 306.492 -80.9135 198.278 -238.607 -1376.48 PRESSAVG: 3605700 805.673 -34.088 153.801 -34.088 404.591 -37.3233 140.537 -36.8264 -1129.13 GPRESSAVG: 3605700 797.11 -45.039 149.941 -27.643 399.884 -34.4838 147.741 -46.041 -1124.48 ENERGY: 3605700 6357.3762 12140.4375 4992.5329 263.9372 -113366.4489 1082.1978 1.9510 0.0000 35373.1803 -53154.8361 309.9178 -88528.0164 -52964.9765 308.7528 -12479.7254 -306.0689 455722.5748 27.0464 24.1729 SMD 3605800 -16.6929 -9.23589 -29.6845 0 0 -69.1635 PRESSURE: 3605800 -11636.8 33.4601 -91.9949 33.4601 -11835.2 -440.595 -95.8297 -453.899 -13202.3 GPRESSURE: 3605800 790.089 -69.1541 31.8036 -114.598 685.305 -237.488 -54.5312 -165.637 -1178.13 PRESSAVG: 3605800 802.016 -13.1339 90.2435 -13.1339 387.237 -76.311 85.5713 -88.0613 -1171.06 GPRESSAVG: 3605800 805.623 -6.27291 96.1836 -24.4196 392.093 -75.8124 76.7694 -78.3591 -1172.6 ENERGY: 3605800 6357.0852 12244.4721 4977.7708 239.1404 -113706.5066 1326.0935 2.0992 0.0000 35340.6377 -53219.2075 309.6327 -88559.8452 -53035.6223 309.3612 -12224.7487 99.0871 455733.2749 6.0629 8.3736 SMD 3605900 -16.7618 -9.08411 -29.916 0 0 -53.1531 PRESSURE: 3605900 -11545.8 140.085 175.907 140.085 -11576.8 -450.644 176.579 -465.072 -13826.2 GPRESSURE: 3605900 570.049 47.265 266.279 -151.036 540.082 -135.42 216.51 -220.147 -1760.58 PRESSAVG: 3605900 779.913 11.1232 120.791 11.1232 438.294 -166.054 121.307 -179.183 -1228.86 GPRESSAVG: 3605900 771.8 20.2706 108.007 14.3264 433.978 -166.61 126.638 -187.493 -1228.52 ENERGY: 3605900 6464.2555 12221.2096 5039.3394 249.3805 -113342.2105 1163.2946 1.6232 0.0000 34993.2914 -53209.8163 306.5895 -88203.1077 -53024.2711 308.6391 -12316.2812 -216.8150 454929.3743 -3.5513 -7.5797 SMD 3606000 -17.2487 -9.3443 -30.1692 0 0 -35.6272 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3606000 -11429.4 243.334 -182.767 243.334 -11815 -484.898 -190.236 -494.396 -13135.2 GPRESSURE: 3606000 812.315 -28.5614 -50.7959 153.319 208.014 -308.592 -187.053 -211.581 -1095.49 PRESSAVG: 3606000 700.382 -24.8156 76.0489 -24.8156 407.24 -180.979 73.6123 -191.73 -1184.3 GPRESSAVG: 3606000 707.992 -25.7905 83.1203 -22.1701 400.914 -185.699 61.9189 -185.684 -1184.39 TIMING: 3606000 CPU: 83931.2, 0.0232742/step Wall: 83931.2, 0.0232742/step, 15.4774 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3606000 6443.3494 12238.1089 5021.1704 244.9619 -113188.4437 1213.7246 1.6211 0.0000 34796.7112 -53228.7962 304.8671 -88025.5073 -53051.9638 308.0455 -12126.5315 -25.0529 455904.9521 -25.5577 -25.1601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3606000 WRITING COORDINATES TO DCD FILE AT STEP 3606000 WRITING COORDINATES TO RESTART FILE AT STEP 3606000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3606000 FINISHED WRITING RESTART VELOCITIES SMD 3606100 -17.3753 -9.52573 -29.8744 0 0 -56.1826 PRESSURE: 3606100 -11139.2 -256.075 -104.43 -256.075 -11450.1 -516.4 -120.489 -532.885 -12934.4 GPRESSURE: 3606100 887.232 -131.199 -171.985 -284.079 467.489 -229.341 -141.952 -221.617 -1040.95 PRESSAVG: 3606100 715.598 6.68005 0.485132 6.68005 423.691 -92.3911 -6.79852 -106.002 -1162.32 GPRESSAVG: 3606100 715.29 -4.36799 5.72073 8.60651 423.788 -84.8017 1.38192 -101.181 -1165.08 ENERGY: 3606100 6225.5135 12186.9072 5088.4786 242.8278 -113259.5400 1078.6054 2.7350 0.0000 35181.6434 -53252.8292 308.2397 -88434.4726 -53068.6357 308.4241 -11841.2619 104.5906 455977.6611 -7.6772 -8.6673 SMD 3606200 -16.9292 -9.20585 -29.9221 0 0 -52.9353 PRESSURE: 3606200 -11624.8 -294.69 -184.203 -294.69 -12167.8 -224.982 -223.919 -235.248 -13122.3 GPRESSURE: 3606200 517.818 7.17798 -190.826 -110.945 50.1397 -231.388 -51.1978 -282.419 -919.361 PRESSAVG: 3606200 713.812 -37.1813 39.8227 -37.1813 357.157 -159.621 12.8714 -173.923 -1087.65 GPRESSAVG: 3606200 714.458 -24.2882 32.4424 -42.1387 367.053 -161.765 11.9866 -186.883 -1086.15 ENERGY: 3606200 6314.4871 12074.2845 4973.5694 254.2600 -113495.3221 1352.2085 3.3804 0.0000 35277.3502 -53245.7820 309.0782 -88523.1322 -53060.6180 307.9509 -12304.9464 -117.1342 456055.9944 -5.5598 -1.5456 SMD 3606300 -16.7035 -9.15777 -30.0165 0 0 -46.4457 PRESSURE: 3606300 -11453.1 -27.1063 -76.8095 -27.1063 -11518.7 -551.736 -115.49 -561.007 -12976.3 GPRESSURE: 3606300 888.88 -126.461 33.8988 -79.2145 772.559 -502.452 -69.7337 -434.971 -877.117 PRESSAVG: 3606300 616.882 9.15536 24.8196 9.15536 357.77 -173.185 -19.8735 -182.376 -959.806 GPRESSAVG: 3606300 612.127 -0.213123 20.1726 9.44104 365.364 -179.478 -29.8526 -177.099 -958.055 ENERGY: 3606300 6376.9535 12114.4841 5019.7520 246.9793 -113353.6722 1145.5287 2.0965 0.0000 35147.9850 -53299.8930 307.9448 -88447.8780 -53107.1700 308.2907 -11982.7290 261.4407 455678.7129 4.9487 6.4786 SMD 3606400 -16.6827 -9.18467 -30.3085 0 0 -26.2264 PRESSURE: 3606400 -11227.8 276.963 -55.1498 276.963 -11855 31.3053 -81.6862 27.3453 -12708.5 GPRESSURE: 3606400 962.287 264.636 81.3247 197.356 589.452 -77.4684 144.002 -95.3278 -814.181 PRESSAVG: 3606400 638.664 18.3067 19.5116 18.3067 294.928 -26.085 -7.41724 -29.9601 -939.963 GPRESSAVG: 3606400 647.321 28.0378 32.0278 16.1283 287.659 -23.5653 -1.04335 -40.1239 -940.057 ENERGY: 3606400 6262.5523 12180.1048 5028.7963 247.4721 -113531.6679 1314.1719 1.2038 0.0000 35256.5911 -53240.7757 308.8963 -88497.3668 -53050.7706 308.0355 -11930.4602 245.8527 455232.2465 -2.1238 -1.6927 SMD 3606500 -16.5969 -8.87858 -30.0697 0 0 -42.886 PRESSURE: 3606500 -11676.5 -42.0577 -176.703 -42.0577 -12183.6 -132.285 -187.052 -137.479 -13329.8 GPRESSURE: 3606500 779.077 -138.382 -80.6625 -49.9698 305.158 -31.8329 -46.025 -22.025 -1225.47 PRESSAVG: 3606500 773.662 -12.1379 74.254 -12.1379 309.131 -39.1678 57.4059 -44.9946 -1088.66 GPRESSAVG: 3606500 776.857 -19.4344 66.3285 -10.3066 305.639 -43.3431 74.8811 -37.7582 -1085.52 ENERGY: 3606500 6331.4402 12244.6536 5017.0731 248.9608 -113574.9379 1246.8913 0.7932 0.0000 35126.2539 -53358.8717 307.7544 -88485.1256 -53171.3970 308.5552 -12396.6352 -47.0795 455613.2163 -1.9541 -1.0066 SMD 3606600 -16.7524 -9.34942 -29.6515 0 0 -72.0183 PRESSURE: 3606600 -11491.9 17.571 68.7088 17.571 -12057.7 37.3829 58.6219 25.683 -13314.9 GPRESSURE: 3606600 578.254 -92.4931 182.71 -18.1643 368.401 13.4354 93.0361 -13.3049 -1297.99 PRESSAVG: 3606600 642.919 -1.31044 20.9616 -1.31044 469.211 -114.211 12.0439 -122.452 -1132.96 GPRESSAVG: 3606600 634.799 -18.6064 33.569 10.0945 474.251 -110.388 -7.67546 -114.826 -1128.77 ENERGY: 3606600 6387.8269 12256.2110 4959.2393 239.3997 -113663.4122 1248.2304 0.7739 0.0000 35243.8903 -53327.8408 308.7850 -88571.7310 -53147.9173 308.9477 -12288.1491 -117.1129 454519.1910 -6.9438 -6.5730 SMD 3606700 -16.8375 -9.42226 -29.7688 0 0 -63.9358 PRESSURE: 3606700 -11758 229.74 133.211 229.74 -12145.4 -55.8116 124.165 -70.207 -12929.4 GPRESSURE: 3606700 396.496 1.77557 241.262 -161.908 357.484 -19.4518 177.634 -145.715 -980.867 PRESSAVG: 3606700 623.899 -17.0393 80.9473 -17.0393 365.488 -96.3719 73.2244 -111.443 -1021.12 GPRESSAVG: 3606700 625.435 -13.0176 72.6233 -28.3082 362.639 -101.367 77.8478 -106.615 -1035.04 ENERGY: 3606700 6329.7296 12256.7978 5003.4679 236.9885 -113500.0706 1186.1500 1.4474 0.0000 35104.4710 -53381.0184 307.5635 -88485.4894 -53198.4216 308.1707 -12277.5962 -75.6288 455927.4093 -10.5761 -15.6559 SMD 3606800 -16.8784 -9.67878 -29.5293 0 0 -80.6417 PRESSURE: 3606800 -11106.1 369.378 -485.298 369.378 -12402.3 20.2996 -503.328 4.12514 -13724.4 GPRESSURE: 3606800 985.113 169.015 -265.671 132.334 190.583 1.73201 -344.373 117.088 -1482.89 PRESSAVG: 3606800 780.317 -50.8378 -91.4984 -50.8378 435.18 -106.623 -101.713 -122.78 -1125.68 GPRESSAVG: 3606800 778.82 -41.5727 -83.4238 -41.018 441.2 -110.414 -92.6018 -134.995 -1120.66 ENERGY: 3606800 6437.0250 12261.3959 4973.4069 241.5863 -113690.2008 1374.9402 2.0537 0.0000 34883.2267 -53516.5661 305.6251 -88399.7927 -53336.6292 308.1239 -12410.9395 -102.3994 455375.6601 29.9389 33.1207 SMD 3606900 -17.1646 -9.52099 -29.9606 0 0 -50.7492 PRESSURE: 3606900 -11395.7 61.2772 -347.92 61.2772 -11949.6 -155.357 -365.914 -163.433 -13837.9 GPRESSURE: 3606900 750.995 -168.863 -400.533 -2.33667 392.899 -42.5999 -385.987 123.294 -1590.35 PRESSAVG: 3606900 577.324 23.9182 32.4547 23.9182 570.22 -28.728 10.9217 -41.6734 -1142.4 GPRESSAVG: 3606900 571.63 17.8304 24.4638 21.2493 560.914 -14.3276 3.18003 -34.9824 -1136.23 ENERGY: 3606900 6344.5785 12186.4914 4966.2045 238.4894 -113536.9442 1203.2869 1.9328 0.0000 35013.1391 -53582.8216 306.7633 -88595.9607 -53399.0165 307.8564 -12394.4280 -148.8199 454817.2043 1.7133 -1.2289 SMD 3607000 -17.3835 -9.40566 -30.0618 0 0 -43.7856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3607000 -11631 311.046 -365.353 311.046 -11042.4 -59.4391 -367.678 -71.6561 -12912.6 GPRESSURE: 3607000 843.032 95.7734 -175.081 99.3802 1051.17 96.018 -77.0825 79.2861 -678.141 PRESSAVG: 3607000 692.235 -2.40829 -74.1072 -2.40829 458.22 -43.1452 -83.911 -51.8772 -1097.16 GPRESSAVG: 3607000 699.427 -0.534824 -63.7002 -4.54136 458.946 -50.1844 -82.6075 -54.8911 -1103.79 TIMING: 3607000 CPU: 83954.4, 0.0231327/step Wall: 83954.4, 0.0231327/step, 15.3768 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3607000 6311.2058 12266.0790 4938.4739 250.8431 -113719.8013 1312.6587 1.5691 0.0000 35111.8002 -53527.1715 307.6278 -88638.9717 -53344.5600 307.7714 -11862.0058 405.3522 453693.8727 17.7639 18.1935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3607000 WRITING COORDINATES TO DCD FILE AT STEP 3607000 WRITING COORDINATES TO RESTART FILE AT STEP 3607000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3607000 FINISHED WRITING RESTART VELOCITIES SMD 3607100 -17.1987 -9.50244 -29.6871 0 0 -69.8881 PRESSURE: 3607100 -10949 -34.7722 -85.2833 -34.7722 -11835.9 120.404 -95.2596 111.751 -12979.9 GPRESSURE: 3607100 1120.64 123.7 145.608 54.6964 763.408 94.2353 -147.75 243.559 -777.502 PRESSAVG: 3607100 588.867 40.1431 -12.1402 40.1431 481.874 -12.3938 -16.4383 -20.6046 -1048.95 GPRESSAVG: 3607100 591.636 46.0561 -21.0379 25.2328 483.079 -9.81396 -9.77619 -26.3144 -1044.25 ENERGY: 3607100 6247.6679 12303.5593 5004.5042 255.2123 -113719.7705 1325.3286 0.8712 0.0000 35053.8606 -53528.7664 307.1201 -88582.6270 -53343.8665 307.7341 -11921.5707 368.8493 453806.7528 7.2620 10.1561 SMD 3607200 -16.9753 -9.76498 -29.762 0 0 -64.7556 PRESSURE: 3607200 -11294.1 44.1884 76.8226 44.1884 -11426.8 -63.0596 62.2883 -61.2777 -13230.3 GPRESSURE: 3607200 1043.11 -14.4525 231.043 57.4948 892.179 -95.0756 161.845 74.0808 -841.19 PRESSAVG: 3607200 766.178 39.5128 42.2353 39.5128 443.079 -32.4617 30.9615 -34.6241 -1196.59 GPRESSAVG: 3607200 758.555 42.2773 49.3195 54.7349 448.926 -31.8684 25.0525 -36.4294 -1191.09 ENERGY: 3607200 6316.3256 12059.3641 4953.4199 250.8926 -113460.6238 1254.9650 1.0397 0.0000 35115.9391 -53508.6778 307.6640 -88624.6170 -53327.3735 307.9787 -11983.7569 364.6985 453761.6578 4.2206 5.4651 SMD 3607300 -16.8776 -9.53029 -29.7875 0 0 -63.0514 PRESSURE: 3607300 -11790.2 75.9146 -709.843 75.9146 -11257.4 -282.181 -722.392 -286.558 -12942.7 GPRESSURE: 3607300 681.536 13.5149 -412.69 -99.4434 578.214 -36.7162 -230.16 -119.922 -819.805 PRESSAVG: 3607300 482.095 79.3792 14.4648 79.3792 541.19 -159.735 1.20677 -161.005 -1016.16 GPRESSAVG: 3607300 486.644 77.083 16.814 86.7369 538.049 -162.117 1.48768 -151.468 -1024.66 ENERGY: 3607300 6343.5769 12313.9420 4963.9642 237.8683 -113530.2821 1260.4007 0.9214 0.0000 34918.8320 -53490.7766 305.9371 -88409.6086 -53311.3914 308.1935 -11996.7883 146.6481 454594.4426 2.3747 0.0101 SMD 3607400 -17.4746 -9.58912 -29.4465 0 0 -86.815 PRESSURE: 3607400 -11834.7 122.295 -33.1584 122.295 -11987.2 -125.874 -34.3937 -122.33 -13582.9 GPRESSURE: 3607400 356.734 29.9296 45.853 -108.33 298.999 117.306 21.4241 81.3725 -1613.65 PRESSAVG: 3607400 560.166 113.891 -49.0193 113.891 564.471 -110.153 -56.7376 -107.6 -1181.18 GPRESSAVG: 3607400 563.867 113.242 -63.7626 109.645 564.318 -117.597 -57.4371 -108.759 -1178.22 ENERGY: 3607400 6350.0817 12223.7460 4986.7536 268.3101 -113306.3276 922.6055 0.9465 0.0000 35067.6768 -53486.2074 307.2412 -88553.8841 -53298.0089 307.1223 -12468.2771 -319.3059 454930.7144 -18.8463 -16.6798 SMD 3607500 -17.781 -9.79683 -29.6001 0 0 -76.212 PRESSURE: 3607500 -12049.7 7.16556 -149.981 7.16556 -12151.3 -81.7306 -154.47 -87.8105 -13270.3 GPRESSURE: 3607500 513.042 136.426 6.17812 123.106 383.586 -153.643 -96.1424 -1.82822 -1180.56 PRESSAVG: 3607500 709.147 27.3516 48.9565 27.3516 460.756 -22.9906 44.9009 -24.3091 -1133.46 GPRESSAVG: 3607500 704.694 30.6018 41.9272 17.6133 462.802 -20.9729 46.5539 -20.7032 -1133.83 ENERGY: 3607500 6344.3186 12263.4822 4986.9961 255.2774 -113639.6128 1228.1691 1.0313 0.0000 35039.0628 -53521.2752 306.9905 -88560.3380 -53333.8332 307.3184 -12490.4448 -94.6456 455162.9053 12.1484 11.2226 SMD 3607600 -18.0202 -9.39678 -29.6218 0 0 -74.7699 PRESSURE: 3607600 -12466.5 -30.4781 199.035 -30.4781 -12403.3 -324.289 186.099 -335.354 -13727.6 GPRESSURE: 3607600 42.1967 119.294 116.255 -4.81307 -122.005 -249.549 62.7373 -203.875 -1268.43 PRESSAVG: 3607600 721.549 -48.827 -4.36266 -48.827 388.128 -70.0517 -13.6767 -81.9942 -1037.92 GPRESSAVG: 3607600 718.886 -56.4435 3.24146 -37.1474 379.329 -61.8287 -16.2317 -85.7289 -1036.88 ENERGY: 3607600 6417.1117 12339.0527 4982.7124 250.3185 -113369.5537 1019.7283 2.5953 0.0000 34896.7335 -53461.3013 305.7435 -88358.0348 -53280.7319 307.9191 -12865.8225 -449.4136 455268.1708 23.9201 20.4440 SMD 3607700 -17.7168 -9.67995 -29.1355 0 0 -108.627 PRESSURE: 3607700 -11355.2 -436.405 72.7304 -436.405 -11999.4 -50.4417 50.6538 -53.5106 -13285.9 GPRESSURE: 3607700 1036.67 -71.0911 4.72347 -351.203 639.143 -21.306 -57.6384 -12.7504 -1034.91 PRESSAVG: 3607700 681.005 44.2493 80.8946 44.2493 459.843 -54.2111 61.4707 -61.9941 -1127.52 GPRESSAVG: 3607700 677.972 61.2878 84.534 33.7586 468.393 -55.9831 53.6756 -73.4547 -1130.57 ENERGY: 3607700 6423.6069 12158.9126 4942.7224 248.1444 -113388.2584 1186.5031 1.7657 0.0000 35023.8865 -53402.7168 306.8575 -88426.6033 -53224.5535 308.3781 -12213.4909 213.6329 455629.9079 4.4440 5.2658 SMD 3607800 -17.4307 -9.77407 -29.7396 0 0 -66.7283 PRESSURE: 3607800 -11405.3 245.069 176.534 245.069 -12359.4 -63.4445 149.436 -63.5777 -13115.5 GPRESSURE: 3607800 805.95 -20.9674 19.0187 184.425 180.805 -125.102 -53.926 -43.7282 -982.031 PRESSAVG: 3607800 558.713 48.3503 116.715 48.3503 386.777 0.960651 92.858 0.99234 -963.641 GPRESSAVG: 3607800 564.022 43.9904 108.765 47.7531 384.546 8.26037 98.4697 10.0677 -962.604 ENERGY: 3607800 6418.5527 12266.9443 5005.0981 244.4245 -113491.8282 1146.1042 2.3880 0.0000 35001.1521 -53407.1642 306.6583 -88408.3163 -53226.5485 307.9277 -12293.4052 1.5746 455197.4131 -6.0503 -4.6786 SMD 3607900 -17.455 -9.53661 -29.9453 0 0 -52.5032 PRESSURE: 3607900 -11818.9 446.107 -98.4708 446.107 -12971.8 172.337 -124.51 166.894 -13312.1 GPRESSURE: 3607900 360.137 253.689 165.006 199.789 -226.508 -14.1054 150.731 -34.9876 -1054.19 PRESSAVG: 3607900 786.079 191.602 91.4909 191.602 328.617 4.52842 61.6298 -1.52245 -1139.59 GPRESSAVG: 3607900 788.529 190.202 102.573 192.071 325.426 -8.0188 60.7148 2.5721 -1141.76 ENERGY: 3607900 6292.7526 12235.6730 5039.8782 240.7760 -113275.8712 846.0057 2.3527 0.0000 35192.4290 -53426.0040 308.3342 -88618.4330 -53228.7081 307.9487 -12700.9339 -306.8540 455867.1549 -8.2974 -9.2688 SMD 3608000 -17.7628 -9.14952 -29.4369 0 0 -87.8987 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3608000 -11103.2 112.814 380.834 112.814 -12446.6 -236.125 364.725 -236.409 -13454.5 GPRESSURE: 3608000 885.097 -107.642 287.632 -81.1882 150.924 -264.974 431.536 -173.311 -1337.35 PRESSAVG: 3608000 716.385 15.6934 124.89 15.6934 387.384 49.8624 101.727 49.0264 -1080.61 GPRESSAVG: 3608000 711.884 5.6935 124.092 23.9641 390.021 55.8078 104.246 60.2888 -1084.24 TIMING: 3608000 CPU: 83977.7, 0.0233437/step Wall: 83977.7, 0.0233437/step, 15.5106 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3608000 6414.6740 12158.4603 5017.5600 242.6218 -113546.5444 1254.3402 1.3927 0.0000 35000.8338 -53456.6616 306.6555 -88457.4954 -53273.4291 307.7455 -12334.7568 -100.4426 455545.7467 7.7204 5.8872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3608000 WRITING COORDINATES TO DCD FILE AT STEP 3608000 WRITING COORDINATES TO RESTART FILE AT STEP 3608000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3608000 FINISHED WRITING RESTART VELOCITIES SMD 3608100 -16.9931 -9.39818 -29.0425 0 0 -115.367 PRESSURE: 3608100 -11719.4 188.633 12.2903 188.633 -11770 95.8559 -1.62387 82.4612 -12962 GPRESSURE: 3608100 820.087 57.705 -50.7037 127.38 664.619 82.3592 70.4279 67.1081 -882.637 PRESSAVG: 3608100 649.249 85.4645 184.41 85.4645 470.233 83.523 171.461 75.7693 -1089.78 GPRESSAVG: 3608100 653.919 87.8899 176.471 80.1453 466.942 82.5496 173.683 67.9845 -1086.43 ENERGY: 3608100 6204.8482 12248.9271 5083.8547 256.8093 -113882.6839 1329.9371 2.0597 0.0000 35365.6903 -53390.5575 309.8522 -88756.2477 -53200.3047 309.1364 -12150.4989 200.6896 454475.7594 9.9023 11.4757 SMD 3608200 -16.9948 -9.49438 -29.1919 0 0 -105.062 PRESSURE: 3608200 -12059.6 -122.618 186.179 -122.618 -12520.5 157.83 174.545 147.896 -13982.9 GPRESSURE: 3608200 286.254 27.7979 196.123 129.221 -149.38 -23.117 182.019 -8.12185 -1600.8 PRESSAVG: 3608200 668.32 -8.54748 131.447 -8.54748 435.429 79.3765 122.644 68.1679 -1184.12 GPRESSAVG: 3608200 668.703 5.09933 148.139 -6.01464 434.094 84.2153 118.952 54.111 -1177.95 ENERGY: 3608200 6353.4581 12200.8406 5021.0071 257.8266 -113374.1112 1039.7410 1.9883 0.0000 35161.2825 -53337.9671 308.0613 -88499.2496 -53150.6620 308.1484 -12854.3278 -487.9745 455859.3472 -26.7916 -25.0518 LDB: ============= START OF LOAD BALANCING ============== 84026.8 LDB: ============== END OF LOAD BALANCING =============== 84026.8 SMD 3608300 -17.5545 -9.12627 -29.3769 0 0 -92.2761 PRESSURE: 3608300 -11708.4 105.704 -100.215 105.704 -12025.9 72.7733 -106.894 68.4194 -13667.3 GPRESSURE: 3608300 617.482 -41.7957 222.708 -1.61751 292.098 -75.0133 172.281 53.2779 -1190.8 PRESSAVG: 3608300 718.04 48.9014 124.206 48.9014 415.924 49.7527 115.395 39.7084 -1119.38 GPRESSAVG: 3608300 717.911 43.822 114.075 51.9048 412.566 39.7399 120.433 47.0358 -1122.59 ENERGY: 3608300 6476.8029 12284.9332 4984.6113 241.8204 -113471.9065 1248.2375 1.9290 0.0000 35031.6968 -53201.8755 306.9259 -88233.5723 -53019.1673 308.2379 -12467.2020 -93.7411 455254.7707 4.8609 2.6285 LDB: ============= START OF LOAD BALANCING ============== 84029.1 LDB: TIME 84029.1 LOAD: AVG 1.53688 MAX 1.58216 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25491 LDB: TIME 84029.1 LOAD: AVG 1.53688 MAX 1.58216 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25491 LDB: ============== END OF LOAD BALANCING =============== 84029.1 SMD 3608400 -17.9987 -9.15799 -29.6167 0 0 -75.6836 PRESSURE: 3608400 -11376.4 -50.4326 -192.684 -50.4326 -11499.3 -175.527 -207.036 -189.461 -13163.9 GPRESSURE: 3608400 1022.66 -15.9159 30.4889 76.2802 737.834 -181.159 -189.625 -212.654 -1013.7 PRESSAVG: 3608400 672.101 8.9918 66.8316 8.9918 492.111 25.069 53.1 14.8226 -1123.45 GPRESSAVG: 3608400 667.54 0.697433 60.0383 -2.50548 495.085 31.6988 56.1482 8.91186 -1128.06 ENERGY: 3608400 6414.4102 12237.4558 5039.8781 254.5161 -113682.5913 1334.5086 1.2139 0.0000 35229.2932 -53171.3153 308.6572 -88400.6084 -52987.7369 308.6796 -12013.2333 248.9305 455002.1967 13.5882 11.5223 SMD 3608500 -17.7544 -9.20267 -29.1907 0 0 -105.349 PRESSURE: 3608500 -11449.1 111.563 -51.4769 111.563 -11373.7 -325.111 -63.7805 -333.297 -12899.1 GPRESSURE: 3608500 846.988 395.309 183.418 165.261 804.021 -273.289 1.09991 -224.064 -896.831 PRESSAVG: 3608500 676.634 102.197 160.669 102.197 355.433 28.4536 147.425 16.3089 -1080.31 GPRESSAVG: 3608500 683.659 104.862 164.222 124.617 351.689 35.5319 139.639 9.44939 -1078.54 ENERGY: 3608500 6480.0191 12227.1579 5047.7065 253.9014 -113635.1664 1372.2076 0.8886 0.0000 35154.7036 -53098.5818 308.0036 -88253.2854 -52909.8822 308.5885 -11907.3315 251.3926 455038.0474 -16.0804 -14.3965 SMD 3608600 -17.2505 -9.23274 -29.0607 0 0 -114.451 PRESSURE: 3608600 -11029.1 12.5613 -173.395 12.5613 -11566.6 8.42251 -183.228 5.15564 -13105 GPRESSURE: 3608600 928.055 -28.9924 155.431 -123.289 682.61 -0.872108 20.6128 145.659 -1103.73 PRESSAVG: 3608600 716.256 138.023 52.5448 138.023 463.08 24.2962 41.0627 19.9754 -1138.03 GPRESSAVG: 3608600 713.81 136.381 59.4315 129.33 468.032 18.3102 47.8952 37.0937 -1137.16 ENERGY: 3608600 6385.6008 12161.1299 5016.0056 261.3124 -113418.3263 1185.6400 0.4737 0.0000 35287.5650 -53120.5989 309.1677 -88408.1639 -52926.0866 308.2469 -11900.2158 168.9781 455248.5584 13.7673 14.8948 SMD 3608700 -16.9861 -9.70498 -29.2822 0 0 -99.1347 PRESSURE: 3608700 -11580.8 419.457 -218.6 419.457 -11286.5 -43.9717 -220.107 -47.1209 -13281.9 GPRESSURE: 3608700 642.946 315.838 -24.9588 142.76 584.329 -204.866 -89.7318 -91.9004 -1108.11 PRESSAVG: 3608700 761.587 71.9684 45.0547 71.9684 438.038 55.7543 42.2259 53.8371 -1207.2 GPRESSAVG: 3608700 760.769 79.4866 40.8878 68.4527 444.789 51.9969 42.1922 48.6242 -1211.83 ENERGY: 3608700 6420.5761 12227.3522 5043.8311 257.9923 -113595.6165 1417.9237 0.8783 0.0000 35067.9384 -53159.1244 307.2435 -88227.0628 -52973.3330 308.9215 -12049.7151 39.7208 455050.6397 -2.5251 -2.0917 SMD 3608800 -17.3838 -9.68047 -29.2981 0 0 -98.0942 PRESSURE: 3608800 -11588.6 356.324 -54.1433 356.324 -12348.6 352.896 -52.1606 348.718 -13894.6 GPRESSURE: 3608800 483.363 -35.4036 -54.7185 202.584 -81.615 201.955 -84.7202 219.705 -1728.44 PRESSAVG: 3608800 868.278 112.724 -80.8825 112.724 490.041 62.7925 -85.1814 59.5715 -1293.32 GPRESSAVG: 3608800 863.624 105.147 -73.4535 107.012 481.706 57.4343 -99.2001 61.6857 -1287.15 ENERGY: 3608800 6402.4089 12190.8896 5003.1656 267.1939 -113310.6044 1099.5018 1.4789 0.0000 35160.6691 -53185.2967 308.0559 -88345.9658 -52993.8934 308.8805 -12610.6055 -442.2316 455670.7220 21.6664 19.3923 SMD 3608900 -17.5939 -9.50006 -29.0045 0 0 -118.568 PRESSURE: 3608900 -11184.1 188.125 96.3876 188.125 -11530.3 22.6394 102.646 16.5874 -12708 GPRESSURE: 3608900 1017.65 153.604 46.2718 206.364 741.049 -26.1464 129.223 46.5069 -609.936 PRESSAVG: 3608900 679.853 122.037 61.0513 122.037 351.46 25.0685 61.676 19.0498 -1053.44 GPRESSAVG: 3608900 681.489 126.572 53.7752 134.819 352.986 32.8759 73.1303 21.0131 -1058.27 ENERGY: 3608900 6346.6523 12096.5614 4988.8203 242.2035 -113178.0654 1177.4948 1.9173 0.0000 35099.1863 -53225.2295 307.5172 -88324.4158 -53045.5057 307.8214 -11807.4701 382.9197 455810.7475 -7.3762 -7.9317 SMD 3609000 -18.0149 -9.80826 -29.7524 0 0 -66.6753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3609000 -11870.4 -86.6189 35.1896 -86.6189 -12071.7 112.835 37.6493 111.285 -13416.6 GPRESSURE: 3609000 524.44 -174.328 241.891 -41.0417 177.567 32.3465 -70.6137 122.148 -1408.35 PRESSAVG: 3609000 685.735 45.7239 11.3169 45.7239 424.894 -87.0535 14.5188 -89.7665 -1103.36 GPRESSAVG: 3609000 689.248 44.538 12.1613 42.4461 424.236 -81.943 23.0464 -93.6767 -1101.21 TIMING: 3609000 CPU: 84001, 0.0233278/step Wall: 84001, 0.0233278/step, 15.4935 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3609000 6403.8571 12191.0347 5001.1479 277.6508 -113093.7543 1001.7002 3.2410 0.0000 35086.2934 -53128.8291 307.4043 -88215.1225 -52941.0407 308.4862 -12452.9101 -235.4480 456056.8689 2.4237 4.0901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3609000 WRITING COORDINATES TO DCD FILE AT STEP 3609000 WRITING COORDINATES TO RESTART FILE AT STEP 3609000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3609000 FINISHED WRITING RESTART VELOCITIES SMD 3609100 -17.9811 -9.62905 -29.7336 0 0 -68.0462 PRESSURE: 3609100 -11609.1 49.387 -116.465 49.387 -11395.4 -430.917 -109.165 -423.253 -13067.1 GPRESSURE: 3609100 518.16 19.4288 -132.414 178.444 637.04 -107.748 -205.91 -174.047 -1167.95 PRESSAVG: 3609100 722.867 68.1785 -93.7177 68.1785 456.217 -149.704 -91.7681 -147.617 -1118.68 GPRESSAVG: 3609100 717.139 65.1503 -99.1239 71.3658 461.919 -157.932 -103.023 -149.441 -1114.57 ENERGY: 3609100 6388.4145 12217.7620 4993.6694 255.8545 -113249.5946 1105.4999 3.0312 0.0000 35188.2054 -53097.1577 308.2972 -88285.3631 -52914.5602 308.4474 -12023.8619 -4.2486 456113.2991 20.1355 21.4970 SMD 3609200 -17.6827 -9.37637 -29.475 0 0 -86.0822 PRESSURE: 3609200 -10968.3 0.201281 -29.0041 0.201281 -11609.1 31.6279 -37.0016 31.2022 -12548.8 GPRESSURE: 3609200 1084.26 -94.5216 -56.3572 45.8835 523.623 92.4132 -59.7123 106.607 -675.15 PRESSAVG: 3609200 664.447 129.946 4.97161 129.946 404.669 -160.635 4.92072 -155.262 -1087.88 GPRESSAVG: 3609200 666.081 134.441 12.0545 131.532 399.014 -158.226 0.539807 -156.742 -1089.37 ENERGY: 3609200 6397.7476 12335.7234 5026.3590 240.8228 -113581.9874 1385.4971 1.8827 0.0000 35168.9776 -53024.9772 308.1287 -88193.9548 -52840.2162 309.7270 -11708.7489 310.9109 454936.9174 -6.2536 -8.0931 SMD 3609300 -17.7879 -9.04816 -29.4143 0 0 -90.3685 PRESSURE: 3609300 -12023.1 -11.2371 94.7746 -11.2371 -12021.3 299.837 90.9622 301.874 -13369.6 GPRESSURE: 3609300 575.712 261.522 -11.562 65.3872 457.173 157.815 -101.74 402.017 -1146.79 PRESSAVG: 3609300 655.975 -15.3313 -29.0627 -15.3313 430.127 -83.1829 -36.423 -83.2904 -1130.6 GPRESSAVG: 3609300 664.376 -12.7242 -39.218 -22.8018 433.08 -81.0874 -29.7083 -77.5811 -1126.74 ENERGY: 3609300 6458.8737 12080.2931 5005.3367 252.0804 -113394.6035 1424.4472 1.6711 0.0000 35109.3374 -53062.5639 307.6062 -88171.9013 -52883.1921 309.1992 -12471.3558 -37.9683 455790.0901 -14.8324 -9.7615 SMD 3609400 -17.9738 -9.34753 -29.4303 0 0 -89.3299 PRESSURE: 3609400 -11074.4 -355.16 -262.027 -355.16 -12103.3 79.8316 -278.13 86.2436 -13160.3 GPRESSURE: 3609400 1057.13 -5.34053 -190.522 -47.1298 359.775 17.2502 -243.694 77.4233 -801.734 PRESSAVG: 3609400 731.43 -37.8493 12.6057 -37.8493 406.289 -3.55459 0.49148 1.52075 -1230.08 GPRESSAVG: 3609400 726.339 -37.2609 11.8965 -40.6032 412.324 -12.3408 2.54783 12.5884 -1232.11 ENERGY: 3609400 6456.9064 12204.4439 5048.9496 248.1319 -113259.5596 1184.6326 1.4671 0.0000 35055.1014 -53059.9268 307.1310 -88115.0281 -52879.5059 308.8539 -12112.6399 205.0554 455197.3158 -30.7882 -31.1495 SMD 3609500 -18.1803 -8.96818 -29.1162 0 0 -111.223 PRESSURE: 3609500 -11689.8 -211.738 -175.671 -211.738 -12246.1 107.039 -189.037 116.198 -14247.7 GPRESSURE: 3609500 391.44 -154.331 -131.123 -84.2773 89.2707 298.014 -219.374 111.174 -1920.51 PRESSAVG: 3609500 643.545 62.8462 -22.5679 62.8462 434.848 42.3971 -36.9647 51.9 -1046.75 GPRESSAVG: 3609500 646.623 46.2307 -14.8022 54.679 425.224 50.0084 -36.4736 50.6365 -1056.62 ENERGY: 3609500 6449.3701 12134.9874 5028.6282 246.7099 -113182.5462 887.3132 1.8326 0.0000 35299.5997 -53134.1051 309.2731 -88433.7048 -52947.7074 309.0616 -12727.8581 -479.9327 455253.0625 10.5474 5.0756 SMD 3609600 -18.3253 -9.42433 -29.3257 0 0 -96.7383 PRESSURE: 3609600 -11485.7 -121.269 429.762 -121.269 -11325.2 -280.685 424.977 -264.388 -13634.4 GPRESSURE: 3609600 766.084 -51.1203 499.794 -129.321 722.45 -141.029 353.732 -118.15 -1194.37 PRESSAVG: 3609600 766.317 14.1999 28.5436 14.1999 448.361 88.0004 20.0919 100.341 -1183.09 GPRESSAVG: 3609600 765.085 20.0762 28.3895 20.2303 436.784 91.966 15.1993 93.8378 -1170.81 ENERGY: 3609600 6464.7499 12109.4021 5000.5337 253.5408 -113021.6815 960.5955 1.5806 0.0000 35164.5361 -53066.7429 308.0898 -88231.2790 -52888.9926 308.2502 -12148.4081 98.0552 454516.3347 10.5285 10.3538 SMD 3609700 -18.2753 -9.28784 -29.4145 0 0 -90.6341 PRESSURE: 3609700 -11445.8 100.408 331.954 100.408 -11807.5 -65.2934 331.664 -52.5184 -13121.2 GPRESSURE: 3609700 883.651 14.869 408.147 4.51247 355.111 -93.1634 314.472 -156.442 -1099.71 PRESSAVG: 3609700 671.986 34.5466 47.1936 34.5466 444.517 33.4925 47.5423 47.7035 -1099.11 GPRESSAVG: 3609700 667.789 40.8562 42.2417 31.48 454.894 15.3017 46.192 46.7868 -1105.23 ENERGY: 3609700 6274.8563 12131.7804 5025.8795 248.1650 -113122.1701 1031.9019 2.8040 0.0000 35394.4128 -53012.3702 310.1038 -88406.7830 -52825.7101 308.9806 -12124.8194 46.3498 454247.4880 5.7985 5.8173 SMD 3609800 -18.0576 -9.31908 -29.5158 0 0 -83.6645 PRESSURE: 3609800 -10902 108.563 -139.847 108.563 -11432.7 222.508 -154.745 233.046 -12333.5 GPRESSURE: 3609800 1272.57 26.1224 -55.6243 -26.1959 670.886 103.278 38.7092 -55.9691 -430.47 PRESSAVG: 3609800 583.292 68.3976 22.0829 68.3976 317.187 51.2679 18.0189 62.312 -1024.77 GPRESSAVG: 3609800 586.978 64.2763 20.0819 84.8129 320.619 67.4955 19.5053 52.7533 -1031.39 ENERGY: 3609800 6435.8957 12283.2430 4945.9768 248.1066 -113253.5448 1257.5059 2.8029 0.0000 35094.2432 -52985.7706 307.4739 -88080.0138 -52800.9849 309.8672 -11556.0634 504.3284 454319.2381 -41.4290 -41.2634 SMD 3609900 -18.3325 -9.26209 -29.5109 0 0 -84.0766 PRESSURE: 3609900 -11264.3 -87.2307 -8.00786 -87.2307 -11553.6 137.275 -14.0118 156.77 -13097.8 GPRESSURE: 3609900 783.247 -42.5449 206.3 -62.4304 377.472 -10.1014 141.898 82.8272 -1015.05 PRESSAVG: 3609900 751.47 2.31603 -11.6234 2.31603 456.44 46.4819 -23.0129 62.323 -1106.35 GPRESSAVG: 3609900 750.605 8.14864 -12.2152 -7.80131 450.983 36.8357 -18.0434 67.1056 -1098.96 ENERGY: 3609900 6379.5329 12166.2824 4980.8576 244.9544 -113119.6524 1118.5708 2.6134 0.0000 35305.3891 -52921.4518 309.3239 -88226.8409 -52732.5298 308.9733 -11971.9093 48.5568 455724.7703 33.8540 34.2086 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3610000 -18.1995 -8.93792 -29.6047 0 0 -77.6286 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3610000 -11759.4 182.711 -113.632 182.711 -11803.4 299.257 -109.777 321.937 -13969.4 GPRESSURE: 3610000 281.164 151.814 68.7694 122.456 131.541 150.347 210.462 128.924 -1917.96 PRESSAVG: 3610000 730.075 -45.1838 -33.635 -45.1838 434.467 34.8512 -33.1662 55.2435 -1166.76 GPRESSAVG: 3610000 733.732 -42.9283 -31.5256 -44.8596 431.853 37.0984 -33.5378 60.7557 -1165.52 TIMING: 3610000 CPU: 84024.3, 0.0232489/step Wall: 84024.3, 0.0232489/step, 15.4347 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610000 6364.8210 12175.1305 4979.1729 240.4835 -113132.2717 1120.2352 2.3636 0.0000 35272.8761 -52977.1889 309.0390 -88250.0650 -52793.7003 309.2688 -12510.7411 -501.7511 456890.9810 -0.7398 0.0215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3610000 WRITING COORDINATES TO DCD FILE AT STEP 3610000 WRITING COORDINATES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART VELOCITIES SMD 3610100 -17.6084 -9.33458 -29.4509 0 0 -88.3811 PRESSURE: 3610100 -10966.7 162.732 -62.8484 162.732 -11471.5 279.813 -64.9467 302.226 -13454.3 GPRESSURE: 3610100 899.048 77.548 25.6707 186.829 653.256 206.839 46.7209 403.268 -1125.99 PRESSAVG: 3610100 728.07 46.7064 -80.3189 46.7064 541.374 72.4028 -80.7609 97.1707 -1255.17 GPRESSAVG: 3610100 730.071 33.0277 -79.2649 49.5436 544.185 67.956 -84.8126 101.476 -1261.57 ENERGY: 3610100 6379.7286 12139.8649 5017.7169 247.7334 -113268.9892 1225.9704 2.5979 0.0000 35241.3245 -53014.0527 308.7626 -88255.3772 -52825.6607 309.6819 -11964.1702 142.1046 456705.0791 4.7581 4.2281 SMD 3610200 -17.3271 -9.2965 -29.6039 0 0 -77.8254 PRESSURE: 3610200 -11300.8 -381.363 6.67122 -381.363 -11352.8 -155.308 11.1221 -136.386 -12316.9 GPRESSURE: 3610200 809.453 -304.314 -42.7073 -162.093 685.123 -56.1717 -22.8473 -55.1891 -271.256 PRESSAVG: 3610200 732.666 1.73923 21.7607 1.73923 455.559 15.3117 20.7878 33.6964 -1238.93 GPRESSAVG: 3610200 731.688 8.81607 25.054 -2.05419 451.334 19.5882 14.3305 25.2112 -1229.83 ENERGY: 3610200 6403.0202 12186.2908 4942.2771 251.6248 -113428.8891 1283.2379 1.7454 0.0000 35356.4910 -53004.2019 309.7716 -88360.6929 -52818.5725 309.3857 -11656.8322 407.7733 455770.4473 -16.9016 -15.6013 SMD 3610300 -17.4659 -9.12822 -29.7648 0 0 -66.7126 PRESSURE: 3610300 -12067.5 207.669 -133.461 207.669 -11708.6 261.63 -115.695 268.903 -13544.9 GPRESSURE: 3610300 241.51 122.851 12.6794 79.8134 309.324 101.39 84.0035 15.2339 -1257.45 PRESSAVG: 3610300 632.321 2.8567 31.781 2.8567 577.412 -0.0219041 43.1973 11.8294 -1197.25 GPRESSAVG: 3610300 633.666 0.434214 36.8122 6.46354 577.246 -4.18284 40.5058 14.2116 -1201.9 ENERGY: 3610300 6412.6706 12174.8854 4935.4883 235.2643 -113087.3661 926.5787 1.8144 0.0000 35368.9519 -53031.7126 309.8808 -88400.6644 -52844.2092 309.5280 -12440.3220 -235.5369 456135.4571 4.1627 3.0052 SMD 3610400 -17.3888 -9.09328 -29.6307 0 0 -76.0973 PRESSURE: 3610400 -11447.8 126.399 129.655 126.399 -11796.6 -12.9366 151.386 -12.8591 -13680.6 GPRESSURE: 3610400 658.397 143.294 186.478 137.129 471.454 -70.9574 229.19 -6.23593 -1434.51 PRESSAVG: 3610400 695.915 -106.959 -36.3479 -106.959 445.415 -42.3802 -21.0722 -41.6876 -1190.76 GPRESSAVG: 3610400 692.515 -98.7175 -48.4063 -109.314 451.839 -37.9758 -16.1451 -35.8552 -1189.9 ENERGY: 3610400 6365.9677 12293.5349 4958.3752 249.9885 -112986.0587 980.5574 2.5237 0.0000 35099.2154 -53035.8960 307.5175 -88135.1114 -52848.8479 308.8990 -12308.3233 -101.5520 455614.0251 -16.4753 -15.1806 SMD 3610500 -17.1676 -9.2095 -29.6128 0 0 -77.4119 PRESSURE: 3610500 -11354.7 -116.995 -110.669 -116.995 -12321.8 202.163 -84.7988 207.515 -13686.7 GPRESSURE: 3610500 585.208 -42.6648 145.067 -126.459 164.093 184.536 -8.88354 123.258 -1399.33 PRESSAVG: 3610500 716.038 -52.0517 8.14346 -52.0517 314.633 -50.6038 30.0769 -51.4291 -1068.1 GPRESSAVG: 3610500 708.833 -48.5028 7.4893 -53.1717 311.939 -50.6337 35.6961 -62.1997 -1069.41 ENERGY: 3610500 6344.1393 12293.6137 4930.4198 261.9436 -113154.0619 1160.6975 3.2965 0.0000 35161.3634 -52998.5881 308.0620 -88159.9515 -52815.2519 309.0401 -12454.3884 -216.6768 456240.1672 -12.4751 -16.2116 SMD 3610600 -17.4101 -9.16677 -29.6207 0 0 -76.9316 PRESSURE: 3610600 -10663.1 138.875 -1.16362 138.875 -11306.2 -257.582 16.1555 -261.036 -13027.6 GPRESSURE: 3610600 1330 44.2725 14.6861 -81.413 759.397 -126.687 233.191 -72.9976 -841.428 PRESSAVG: 3610600 712.602 -53.8752 52.1199 -53.8752 417.627 -13.9499 68.6492 -15.9307 -1082.54 GPRESSAVG: 3610600 715.317 -55.5712 64.2346 -50.5134 415.526 -16.0042 65.8749 -11.6983 -1072.71 ENERGY: 3610600 6346.8266 12127.8158 4970.9152 226.5841 -113303.7774 1366.3209 1.6857 0.0000 35218.1031 -53045.5260 308.5591 -88263.6291 -52858.3109 309.3969 -11665.6009 415.9885 454970.8445 15.8957 19.3778 SMD 3610700 -17.6197 -9.36177 -29.7847 0 0 -65.6118 PRESSURE: 3610700 -11009 -69.0214 154.572 -69.0214 -11524.5 -180.555 166.666 -192.889 -13533.6 GPRESSURE: 3610700 972.028 -24.3218 -42.629 -132.769 452.717 -93.0994 -22.1569 -116.051 -1300.26 PRESSAVG: 3610700 795.243 56.8246 41.477 56.8246 334.933 -27.7224 58.4546 -33.224 -1116.37 GPRESSAVG: 3610700 805.783 49.0627 32.9219 57.5249 339.549 -15.2936 55.697 -36.6477 -1130.85 ENERGY: 3610700 6512.7793 12173.3645 4994.3186 250.4223 -113056.7529 1068.0575 0.9056 0.0000 35016.9858 -53039.9193 306.7971 -88056.9051 -52856.2120 308.9339 -12022.3687 41.4952 455397.7285 4.6010 4.8258 SMD 3610800 -18.2427 -9.4549 -29.6935 0 0 -72.0184 PRESSURE: 3610800 -11329.1 -117.434 379.639 -117.434 -11469.9 -428.68 394.912 -432.426 -13250.4 GPRESSURE: 3610800 566.459 105.477 47.521 266.343 596.464 -267.004 207.726 -270.732 -1151.99 PRESSAVG: 3610800 749.681 18.0521 -26.1619 18.0521 425.627 -121.898 -14.3547 -130.461 -1165.96 GPRESSAVG: 3610800 743.3 22.7253 -29.4676 26.2343 427.394 -130.291 -14.1377 -124.997 -1160.34 ENERGY: 3610800 6372.3918 12158.9405 5003.7316 271.4090 -113149.6813 1101.9302 1.0387 0.0000 35244.1415 -52996.0982 308.7872 -88240.2396 -52806.4218 308.6619 -12016.4837 3.6438 455032.9547 3.1145 3.4499 SMD 3610900 -18.256 -9.31869 -29.7934 0 0 -65.1466 PRESSURE: 3610900 -11683.9 126.55 324.65 126.55 -12065.1 -169.858 324.383 -170.804 -13727.3 GPRESSURE: 3610900 296.182 170.718 144.214 133.89 57.2609 -324.657 84.2832 -93.1283 -1499.69 PRESSAVG: 3610900 732.405 -61.9441 54.6124 -61.9441 518.413 -29.6112 65.98 -35.7126 -1186.87 GPRESSAVG: 3610900 729.939 -61.2605 61.952 -70.0341 513.4 -30.102 64.8361 -28.5945 -1181.02 ENERGY: 3610900 6380.0370 12211.3767 4992.2322 252.5100 -112760.0154 647.7912 1.2682 0.0000 35292.8218 -52981.9783 309.2138 -88274.8001 -52794.1300 309.0111 -12492.0930 -382.0832 455857.4778 21.3151 20.7726 SMD 3611000 -17.9936 -9.37869 -29.3925 0 0 -93.0692 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3611000 -11332.3 15.4635 111.467 15.4635 -11946.2 -221.502 98.8691 -220.515 -13206.8 GPRESSURE: 3611000 733.713 171.288 -27.94 124.906 643.095 -136.732 120.92 -193.791 -834.658 PRESSAVG: 3611000 753.204 -3.80444 112.484 -3.80444 484.473 11.1319 104.598 9.28438 -1319.58 GPRESSAVG: 3611000 757.931 2.06877 114.612 -3.36062 483.235 -4.15717 105.187 4.69674 -1314.45 TIMING: 3611000 CPU: 84047.6, 0.0232965/step Wall: 84047.6, 0.0232965/step, 15.4598 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3611000 6433.1663 12126.1183 4942.8995 246.2331 -113322.1437 1210.6922 1.4033 0.0000 35256.8497 -53104.7813 308.8986 -88361.6310 -52923.0242 309.2425 -12161.7863 180.7168 454092.3666 -27.3024 -24.4270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3611000 WRITING COORDINATES TO DCD FILE AT STEP 3611000 WRITING COORDINATES TO RESTART FILE AT STEP 3611000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3611000 FINISHED WRITING RESTART VELOCITIES SMD 3611100 -17.7469 -9.16747 -29.8384 0 0 -62.1538 PRESSURE: 3611100 -11187.6 -281.425 123.963 -281.425 -12100.5 -318.996 114.563 -314.745 -13538.7 GPRESSURE: 3611100 1164.73 -305.727 31.353 -185.455 254.061 -219.287 97.0619 -4.52766 -1030.66 PRESSAVG: 3611100 790.478 -61.2479 109.802 -61.2479 418.072 -31.472 97.0547 -27.9789 -1151.61 GPRESSAVG: 3611100 792.682 -70.9301 114.564 -72.7608 421.033 -26.4944 102.554 -34.1464 -1157.83 ENERGY: 3611100 6354.9999 12142.2078 5048.3070 241.5283 -113473.1720 1398.6231 1.5989 0.0000 35193.9024 -53092.0046 308.3471 -88285.9070 -52909.8341 308.8675 -12275.6116 129.3767 454856.7429 18.9801 18.6292 SMD 3611200 -17.3495 -9.51215 -29.8384 0 0 -62.2265 PRESSURE: 3611200 -11405 -422.52 248.197 -422.52 -11851.4 -1.97914 239.935 -1.56236 -13762 GPRESSURE: 3611200 898.769 -240.428 164.888 -171.838 385.927 -201.995 33.2531 -146.881 -1248.26 PRESSAVG: 3611200 721.307 -87.6659 56.8153 -87.6659 502.845 -186.538 43.3434 -184.395 -1296.64 GPRESSAVG: 3611200 720.058 -87.8598 54.5459 -84.5818 494.299 -179.944 47.5657 -174.905 -1302.32 ENERGY: 3611200 6377.6108 12136.9950 4996.5592 234.9622 -113354.0063 1218.5414 0.9898 0.0000 35263.8867 -53124.4612 308.9602 -88388.3478 -52937.6115 308.9921 -12339.4728 12.1437 456035.3627 -24.1638 -29.3227 SMD 3611300 -17.3146 -9.56012 -29.914 0 0 -57.0408 PRESSURE: 3611300 -10834.6 -47.9757 -136.908 -47.9757 -11356.3 271.958 -140.658 271.569 -13350.8 GPRESSURE: 3611300 1168.95 -76.3032 6.72809 -43.4281 923.227 -94.3846 113.998 58.441 -874.427 PRESSAVG: 3611300 682.385 -90.3839 91.0591 -90.3839 613.071 -16.4076 84.2923 -14.1647 -1194.4 GPRESSAVG: 3611300 682.01 -85.1114 93.0269 -85.2918 607.191 -11.5031 75.6716 -25.646 -1188.17 ENERGY: 3611300 6425.1251 12115.4788 4983.0482 239.1041 -113784.4203 1612.6491 0.6823 0.0000 35270.2502 -53138.0825 309.0160 -88408.3327 -52955.1338 308.6826 -11847.2276 405.9172 454417.1639 33.6852 33.6755 SMD 3611400 -17.3436 -9.32235 -29.8453 0 0 -61.8842 PRESSURE: 3611400 -11289.4 -63.3788 -99.9621 -63.3788 -10978.2 -106.587 -92.5438 -107.639 -13472.1 GPRESSURE: 3611400 749.914 -259.203 -155.456 -336.267 803.316 -99.3421 -21.9545 -75.7771 -1299.81 PRESSAVG: 3611400 604.416 -32.9682 -61.4523 -32.9682 579.237 -51.1763 -59.2868 -55.2634 -1211.27 GPRESSAVG: 3611400 605.262 -32.0379 -68.0141 -32.3263 586.496 -52.5366 -65.1892 -47.2193 -1216.49 ENERGY: 3611400 6344.0438 12197.8758 4974.7090 260.6962 -113053.2165 1091.3226 0.9640 0.0000 35045.0168 -53138.5883 307.0426 -88183.6051 -52948.6589 308.4853 -11913.2201 84.4738 456392.2936 -9.2048 -8.2426 SMD 3611500 -17.4989 -9.59172 -29.5959 0 0 -79.2822 PRESSURE: 3611500 -11800.4 -98.7161 -32.4384 -98.7161 -11655 19.5565 -28.6479 21.4309 -14254.5 GPRESSURE: 3611500 382.215 -192.643 -88.0532 -162.549 376.758 67.673 13.406 -177.159 -1892.43 PRESSAVG: 3611500 651.2 -174.089 50.7173 -174.089 548.929 -89.4591 57.6641 -83.8259 -1218.71 GPRESSAVG: 3611500 656.189 -179.411 41.3136 -175.799 551.456 -83.6396 63.1243 -76.2226 -1221.99 ENERGY: 3611500 6386.2834 12316.4295 5036.9923 246.7323 -113578.5024 1276.4765 1.2668 0.0000 35164.5911 -53149.7305 308.0903 -88314.3217 -52969.7357 308.6282 -12569.9638 -377.8179 455459.0531 -6.1931 -4.7829 SMD 3611600 -17.5052 -9.25232 -29.5257 0 0 -84.2325 PRESSURE: 3611600 -12044.2 -58.1796 -84.6339 -58.1796 -11276.1 -76.4226 -89.434 -83.9883 -14019.8 GPRESSURE: 3611600 309.214 -24.732 -117.858 -175.753 580.33 -44.5209 -101.345 -153.746 -1713.56 PRESSAVG: 3611600 751.088 -89.8526 127.116 -89.8526 636.876 -120.813 124.04 -124.711 -1268.56 GPRESSAVG: 3611600 746.325 -92.3174 133.551 -84.6374 636.978 -135.709 120.612 -137.644 -1264.19 ENERGY: 3611600 6400.8227 12288.8394 4955.4462 252.3574 -113229.4244 1133.4693 1.1688 0.0000 35105.6556 -53091.6652 307.5739 -88197.3207 -52910.2591 309.3610 -12446.6634 -274.6716 456279.2151 39.8026 39.7028 SMD 3611700 -17.7277 -9.28795 -29.5223 0 0 -84.5343 PRESSURE: 3611700 -11960.4 -138.922 198.553 -138.922 -11782.8 18.5596 189.13 26.306 -12900.8 GPRESSURE: 3611700 600.226 -50.0279 53.751 -110.731 411.052 176.453 130.026 42.4016 -1148.97 PRESSAVG: 3611700 632.376 -98.0244 35.2176 -98.0244 596.885 -11.7123 30.2705 -11.8306 -1244.92 GPRESSAVG: 3611700 641.281 -84.6273 34.9346 -110.977 592.324 4.588 39.0121 -8.03731 -1250.4 ENERGY: 3611700 6436.6395 12222.1443 4985.1329 228.0337 -113330.7911 1202.5095 2.1190 0.0000 35227.2681 -53026.9440 308.6394 -88254.2121 -52852.4097 309.9928 -12214.6857 -45.8989 456533.4377 -5.2205 -5.5994 SMD 3611800 -18.0168 -9.31146 -29.5153 0 0 -85.091 PRESSURE: 3611800 -11532.3 41.4673 343.157 41.4673 -11541.7 126.921 342.34 138.936 -13350.6 GPRESSURE: 3611800 875.339 5.49894 118.878 -31.4576 617.877 -60.3453 211.617 -186.903 -1137.63 PRESSAVG: 3611800 641.702 -72.6851 85.3244 -72.6851 567.634 -23.3169 80.7579 -11.4708 -1242.92 GPRESSAVG: 3611800 632.26 -81.2502 87.544 -63.6641 569.62 -28.7517 86.7419 -11.8944 -1236.79 ENERGY: 3611800 6393.9968 12192.1841 4946.4724 233.4017 -113335.2455 1181.0269 2.5434 0.0000 35274.4255 -53111.1947 309.0526 -88385.6203 -52922.8808 309.5810 -12141.5202 118.5284 457385.0195 -11.1949 -11.6355 SMD 3611900 -18.079 -9.43027 -29.3558 0 0 -96.2405 PRESSURE: 3611900 -11783.7 -559.54 -35.9279 -559.54 -12360 183.229 -36.8491 197.385 -13296.7 GPRESSURE: 3611900 488.724 -210.983 33.2633 -498.276 91.8646 136.205 210.474 39.569 -1249.35 PRESSAVG: 3611900 713.985 -93.4001 54.4339 -93.4001 465.504 -19.7127 55.0779 -5.93209 -1124.71 GPRESSAVG: 3611900 710.7 -87.4556 48.7051 -92.718 469.547 -32.8054 45.9417 -5.11561 -1130.22 ENERGY: 3611900 6479.3755 12149.7370 4959.7056 240.0659 -113394.1246 1122.9077 1.6159 0.0000 35268.4718 -53172.2452 309.0004 -88440.7169 -52983.0316 308.6109 -12480.1409 -222.9209 456771.3628 18.2585 16.6755 SMD 3612000 -17.958 -9.3098 -29.2599 0 0 -102.974 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3612000 -11639.7 -537.075 136.711 -537.075 -11502.3 -143.808 135.826 -139.374 -12973.4 GPRESSURE: 3612000 296.1 -429.823 175.023 -187.029 649.618 -97.5777 262.087 -97.4146 -1160 PRESSAVG: 3612000 657.718 -102.593 44.7892 -102.593 517.129 50.6247 43.695 58.1061 -1206.56 GPRESSAVG: 3612000 659.882 -112.862 44.3143 -112.582 509.528 60.3762 52.2211 54.6469 -1206.25 TIMING: 3612000 CPU: 84070.9, 0.0232906/step Wall: 84070.9, 0.0232906/step, 15.4494 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3612000 6378.4766 12205.7851 5002.6513 259.1691 -113580.0844 1358.7875 0.8249 0.0000 35219.3401 -53155.0498 308.5700 -88374.3899 -52971.3474 308.3692 -12038.4637 -71.4274 456599.4293 -10.5713 -12.2811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3612000 WRITING COORDINATES TO DCD FILE AT STEP 3612000 WRITING COORDINATES TO RESTART FILE AT STEP 3612000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3612000 FINISHED WRITING RESTART VELOCITIES SMD 3612100 -17.948 -9.09494 -29.0642 0 0 -116.64 PRESSURE: 3612100 -11800.5 39.258 -261.673 39.258 -11595.3 -147.853 -271.234 -148.217 -12963 GPRESSURE: 3612100 578.888 -117.719 -72.8498 -37.5933 401.321 43.3993 -103.887 -59.3776 -1036.94 PRESSAVG: 3612100 543.039 -47.9014 9.44832 -47.9014 637.133 -56.9043 3.26573 -53.876 -1168.35 GPRESSAVG: 3612100 550.364 -44.61 11.3182 -42.3 643.957 -56.1657 -6.52194 -43.7672 -1168.24 ENERGY: 3612100 6300.0918 12161.6252 5021.8710 241.7974 -113589.9297 1301.3406 1.1145 0.0000 35461.1395 -53100.9499 310.6884 -88562.0893 -52911.4469 309.0318 -12119.6165 -18.9092 456440.8769 3.9415 8.6942 SMD 3612200 -18.2359 -8.82538 -28.8503 0 0 -131.571 PRESSURE: 3612200 -12172.3 142.512 335.204 142.512 -11994.8 -14.5051 333.756 -2.11916 -13263.1 GPRESSURE: 3612200 141.985 -20.6103 289.443 -48.7557 260.544 63.7357 176.574 -101.16 -1247.77 PRESSAVG: 3612200 609.6 16.2749 4.49503 16.2749 584.062 -79.4389 -0.271528 -73.4871 -1110.59 GPRESSAVG: 3612200 605.883 23.0385 0.195598 17.1157 589.528 -82.1802 7.04827 -80.0837 -1107.96 ENERGY: 3612200 6333.5082 12171.7711 5015.2070 249.6219 -113492.5831 1246.3472 2.4800 0.0000 35344.9662 -53128.6815 309.6706 -88473.6477 -52943.8728 310.1413 -12476.7760 -281.7464 455273.5191 27.6922 29.1493 LDB: ============= START OF LOAD BALANCING ============== 84120 LDB: ============== END OF LOAD BALANCING =============== 84120 SMD 3612300 -18.6167 -8.96998 -28.8139 0 0 -134.172 PRESSURE: 3612300 -11758.9 218.042 -325.91 218.042 -11374.4 110.675 -321.447 136.565 -13462.2 GPRESSURE: 3612300 232.665 262.008 -159.63 88.0848 641.933 170.185 -355.421 283.144 -1299.4 PRESSAVG: 3612300 509.859 45.5925 24.3757 45.5925 658.049 -188.465 28.8118 -169.133 -1164.12 GPRESSAVG: 3612300 503.678 36.8642 27.1262 56.734 651.18 -191.805 22.0659 -167.299 -1167.14 ENERGY: 3612300 6381.9640 12255.6416 4982.3316 260.4712 -112912.8959 957.6227 3.4728 0.0000 34914.9606 -53156.4314 305.9032 -88071.3920 -52984.0246 308.9073 -12198.5154 -141.6012 455588.2425 1.2626 -4.0934 LDB: ============= START OF LOAD BALANCING ============== 84122.4 LDB: TIME 84122.4 LOAD: AVG 1.55602 MAX 1.62308 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27428 LDB: TIME 84122.4 LOAD: AVG 1.55602 MAX 1.62308 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27428 LDB: ============== END OF LOAD BALANCING =============== 84122.4 SMD 3612400 -18.752 -8.74676 -29.0077 0 0 -120.776 PRESSURE: 3612400 -12258.4 363.106 -420.132 363.106 -11727.6 -155.602 -415.973 -139.237 -13471.3 GPRESSURE: 3612400 426.085 335.406 -234.28 398.189 478.018 -77.7809 -85.9642 -234.802 -1287.66 PRESSAVG: 3612400 582.421 -23.8835 5.38702 -23.8835 639.264 -98.8675 9.31656 -78.3919 -1233.37 GPRESSAVG: 3612400 592.728 -17.7678 7.61681 -33.0679 636.751 -100.731 6.12442 -80.0336 -1229.73 ENERGY: 3612400 6372.9670 12226.8198 4990.3246 248.6268 -113596.9937 1330.7372 2.7281 0.0000 35267.6740 -53157.1163 308.9934 -88424.7902 -52970.6133 308.5404 -12485.7787 -127.8507 454090.8356 -3.8968 -0.0825 SMD 3612500 -18.1281 -9.1627 -29.5087 0 0 -86.0387 PRESSURE: 3612500 -11276 136.746 -48.6307 136.746 -11475.6 -1.99363 -44.4028 14.9404 -13046.7 GPRESSURE: 3612500 1067.26 -213.47 -34.1028 63.4669 698.555 -13.2824 24.0533 95.4932 -861.221 PRESSAVG: 3612500 642.318 45.3213 -19.0381 45.3213 590.792 -22.1441 -16.2216 -5.10263 -1212.12 GPRESSAVG: 3612500 635.319 38.041 -21.5545 50.0288 596.565 -23.3918 -7.06246 -1.48241 -1213.59 ENERGY: 3612500 6287.6998 12276.2986 5011.1146 243.8360 -113189.5879 1090.6997 2.2533 0.0000 35191.2229 -53086.4629 308.3236 -88277.6858 -52902.3590 308.6199 -11932.7820 301.5316 454409.3836 6.9959 6.0972 SMD 3612600 -17.65 -8.9174 -29.7114 0 0 -72.0227 PRESSURE: 3612600 -11683.3 -62.3845 317.621 -62.3845 -11762.8 -515.368 312.668 -504.713 -12893.8 GPRESSURE: 3612600 770.182 -261.965 164.515 90.0035 589.316 -168.779 170.916 -225.222 -1004.47 PRESSAVG: 3612600 629.848 -15.8354 46.2499 -15.8354 484.625 -165.103 44.6613 -150.431 -1146.79 GPRESSAVG: 3612600 623.69 -2.54701 53.7787 -11.071 488.043 -161.318 39.8616 -149.065 -1151.13 ENERGY: 3612600 6410.8396 12138.0503 4982.2970 233.9316 -113418.5504 1243.8690 0.7896 0.0000 35269.7100 -53139.0634 309.0113 -88408.7734 -52958.0874 308.5012 -12113.3237 118.3421 454634.4347 -10.7734 -13.1336 SMD 3612700 -17.6966 -9.03908 -29.3865 0 0 -94.6642 PRESSURE: 3612700 -12338.4 -356.647 157.876 -356.647 -11398.3 39.5512 151.963 58.5965 -13822.8 GPRESSURE: 3612700 105.189 77.8633 265.032 -145.692 438.29 75.094 251.288 277.612 -1629.21 PRESSAVG: 3612700 607.567 -74.402 60.4001 -74.402 486.657 -64.7096 51.9962 -50.4662 -1052.14 GPRESSAVG: 3612700 609.307 -83.1852 59.5645 -80.3252 479.092 -64.5483 47.8406 -55.2481 -1049.92 ENERGY: 3612700 6419.2804 12206.6961 5020.2862 231.6091 -113165.6031 923.7911 1.9236 0.0000 35206.5019 -53155.5146 308.4575 -88362.0166 -52972.2225 308.9563 -12519.8273 -361.9112 455816.7561 14.0297 12.8275 SMD 3612800 -18.4521 -9.37835 -29.55 0 0 -83.3722 PRESSURE: 3612800 -11879 -154.456 -88.2636 -154.456 -11109 -287.471 -100.054 -283.861 -13393.6 GPRESSURE: 3612800 436.885 190.022 -76.3423 116.267 708.113 -171.551 50.4343 -77.275 -1279.62 PRESSAVG: 3612800 538.58 4.97769 111.288 4.97769 650.248 -126.637 99.76 -116.273 -1175.87 GPRESSAVG: 3612800 539.816 12.9212 110.611 6.33717 643.199 -128.974 100.593 -116.945 -1173.88 ENERGY: 3612800 6348.4536 12159.0489 5027.9160 248.1790 -113207.0442 1050.6062 1.6381 0.0000 35185.5466 -53185.6558 308.2739 -88371.2023 -53003.8930 308.6006 -12127.1806 -44.8730 455430.1341 4.3188 3.0435 SMD 3612900 -18.73 -9.51899 -29.2175 0 0 -106.548 PRESSURE: 3612900 -11659.7 -382.704 32.7204 -382.704 -11565.8 -432.071 16.4796 -427.971 -13268.8 GPRESSURE: 3612900 513.814 -189.045 -65.9275 -374.865 513.43 -205.02 -109.856 -295.955 -1161.55 PRESSAVG: 3612900 528.733 -15.3736 22.1811 -15.3736 570.093 -146.486 7.41518 -141.117 -1084.04 GPRESSAVG: 3612900 529.161 -22.2126 23.3525 -15.4711 575.532 -146.468 3.1821 -127.012 -1084.61 ENERGY: 3612900 6243.5494 12281.6472 5058.3040 238.4466 -113449.1815 1065.9149 1.5045 0.0000 35271.4911 -53288.3237 309.0269 -88559.8148 -53095.5135 308.4966 -12164.7568 -44.7691 454935.1796 4.9288 6.6928 SMD 3613000 -18.1738 -9.26058 -29.2707 0 0 -102.921 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3613000 -11276.2 -248.26 -106.933 -248.26 -11223.4 -20.6354 -115.531 -15.1159 -13177.6 GPRESSURE: 3613000 782.926 -127.289 -41.342 -114.963 812.17 7.55707 -111.609 -212.314 -1179.64 PRESSAVG: 3613000 592.284 46.3348 -41.6395 46.3348 462.767 -122.997 -53.8092 -117.014 -1182.26 GPRESSAVG: 3613000 596.927 47.7262 -46.9867 46.2411 468.602 -121.522 -55.1571 -126.279 -1185.61 TIMING: 3613000 CPU: 84094.3, 0.0234325/step Wall: 84094.3, 0.0234325/step, 15.537 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3613000 6318.6356 12300.0811 5054.1222 254.5555 -113509.4965 1339.5346 0.7198 0.0000 34987.1712 -53254.6765 306.5358 -88241.8477 -53067.8531 308.3401 -11892.3882 138.4853 455322.3184 -42.4017 -40.0256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3613000 WRITING COORDINATES TO DCD FILE AT STEP 3613000 WRITING COORDINATES TO RESTART FILE AT STEP 3613000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3613000 FINISHED WRITING RESTART VELOCITIES SMD 3613100 -17.8574 -9.08558 -29.2438 0 0 -104.861 PRESSURE: 3613100 -11778.9 -24.8405 32.781 -24.8405 -11600.3 -68.7991 36.5027 -63.8538 -13255.7 GPRESSURE: 3613100 302.609 -5.18894 189.246 106.601 415.591 43.1235 7.33321 141.397 -1205.65 PRESSAVG: 3613100 600.079 -104.307 27.4653 -104.307 535.472 -66.7941 26.4229 -61.158 -1119.36 GPRESSAVG: 3613100 598.43 -102.229 29.399 -104.763 535.461 -76.8429 46.2838 -62.5294 -1122.37 ENERGY: 3613100 6309.7883 12248.7584 5064.4495 263.2488 -113537.5904 1286.0753 1.6570 0.0000 35131.4073 -53232.2057 307.7995 -88363.6130 -53053.5413 308.4756 -12211.6325 -162.4820 454906.5939 5.3984 3.8407 SMD 3613200 -17.8383 -8.88184 -29.4583 0 0 -90.0272 PRESSURE: 3613200 -11633.8 -35.4468 111.679 -35.4468 -11614.1 -228.07 111.731 -225.732 -12667.4 GPRESSURE: 3613200 741.944 -91.3403 229.504 61.323 728.586 -181.033 9.0726 -246.383 -622.148 PRESSAVG: 3613200 601.762 -61.6885 -29.5815 -61.6885 607.354 -94.4798 -27.0754 -89.8884 -1295.24 GPRESSAVG: 3613200 600.266 -67.1082 -18.1512 -60.0768 610.584 -80.3135 -28.6103 -79.9661 -1283.86 ENERGY: 3613200 6360.7095 12172.3517 5019.0787 238.9872 -113673.5156 1268.1253 0.7337 0.0000 35371.9898 -53241.5395 309.9074 -88613.5293 -53056.0552 308.5669 -11971.7339 282.7940 453349.1953 -28.7085 -24.3357 SMD 3613300 -17.7163 -9.78948 -29.2566 0 0 -104.105 PRESSURE: 3613300 -11315.9 -295.894 481.134 -295.894 -11315.4 274.481 472.119 271.28 -13059.5 GPRESSURE: 3613300 782.171 -311.893 433.79 -231.709 851.5 90.2305 186.849 11.2516 -1033.74 PRESSAVG: 3613300 627.794 -13.8717 -24.2983 -13.8717 609.738 -86.7647 -25.6839 -89.6871 -1172.32 GPRESSAVG: 3613300 635.94 -3.075 -30.0929 -20.8928 604.568 -82.2262 -27.7015 -100.742 -1175.03 ENERGY: 3613300 6277.8100 12420.1268 5007.5623 248.8002 -113773.6140 1506.5480 2.7170 0.0000 35064.9741 -53245.0757 307.2175 -88310.0497 -53068.5404 309.3114 -11896.9070 199.9785 454324.0617 21.7366 21.8266 SMD 3613400 -17.9196 -9.83883 -29.2862 0 0 -102.117 PRESSURE: 3613400 -11686.7 190.265 51.9952 190.265 -12096.7 -50.8739 46.2506 -57.6553 -13322 GPRESSURE: 3613400 715.122 207.14 130.63 334.533 494.393 -187.922 -36.571 -90.324 -883.734 PRESSAVG: 3613400 596.066 19.1684 154.759 19.1684 618.64 -82.514 150.114 -87.2657 -1268.72 GPRESSAVG: 3613400 591.346 12.1193 142.386 22.0803 630.686 -86.1733 141.306 -87.9711 -1263.41 ENERGY: 3613400 6383.7338 12336.2704 4986.3606 267.3115 -113451.2552 1162.5583 1.9874 0.0000 35106.6194 -53206.4139 307.5824 -88313.0333 -53025.1150 307.9627 -12368.4554 108.5936 455006.1778 -18.0065 -13.7926 SMD 3613500 -18.0411 -9.84523 -29.2832 0 0 -102.401 PRESSURE: 3613500 -11792 -27.2726 77.4263 -27.2726 -11725.4 -54.4585 73.8559 -57.6103 -13701.1 GPRESSURE: 3613500 767.48 -6.70948 18.6152 -23.5602 727.301 1.85385 59.0214 93.1023 -1322.02 PRESSAVG: 3613500 578.294 -57.3484 18.7257 -57.3484 683.581 -153.055 9.99522 -159.2 -1209.13 GPRESSAVG: 3613500 568.774 -58.1743 23.6591 -53.3312 676.806 -153.884 1.10127 -148.604 -1215.64 ENERGY: 3613500 6440.5052 12354.5621 5045.2167 280.2701 -113815.8887 1566.1047 1.6888 0.0000 34935.4868 -53192.0542 306.0830 -88127.5410 -53007.0507 308.4713 -12406.1606 57.5857 454700.5589 17.5803 9.9788 SMD 3613600 -18.626 -9.84142 -29.3405 0 0 -98.4875 PRESSURE: 3613600 -11490.3 -211.985 262.127 -211.985 -12526.4 -155.825 260.456 -156.62 -13649.7 GPRESSURE: 3613600 735.304 -246.515 118.039 -272.46 49.1705 145.943 175.5 115.619 -1493.96 PRESSAVG: 3613600 568.147 13.2573 -20.9735 13.2573 538.008 -156.336 -25.7258 -155.57 -1058.32 GPRESSAVG: 3613600 572.907 10.4908 -20.8556 11.573 527.099 -147.857 -20.7119 -160.897 -1056.22 ENERGY: 3613600 6419.9217 12231.0013 4986.7355 256.1032 -113156.8391 1067.5594 0.5846 0.0000 34985.3195 -53209.6138 306.5196 -88194.9333 -53022.2776 307.9293 -12555.4675 -236.4948 456490.8834 15.9442 14.5936 SMD 3613700 -18.9516 -9.70932 -29.3577 0 0 -97.3616 PRESSURE: 3613700 -11482.3 80.0378 24.5705 80.0378 -11908.1 -626.902 16.8439 -633.279 -13023.7 GPRESSURE: 3613700 762.05 -91.5268 -49.5746 -79.8574 503.051 -424.074 -74.4041 -356.243 -639.059 PRESSAVG: 3613700 607.753 -99.0381 2.97806 -99.0381 565.666 -176.215 -3.46017 -180.693 -1084.25 GPRESSAVG: 3613700 609.104 -96.1387 5.30446 -95.2755 569.171 -187.945 1.50712 -181.537 -1084.06 ENERGY: 3613700 6447.1286 12261.3851 5009.7127 251.5088 -113732.1200 1489.3845 1.0824 0.0000 35075.7698 -53196.1481 307.3121 -88271.9179 -53018.2635 308.9846 -12138.0490 208.6805 455388.6077 29.7228 31.4064 SMD 3613800 -18.621 -9.39264 -29.0708 0 0 -117.362 PRESSURE: 3613800 -11969.5 110.282 101.696 110.282 -11498.4 -674.619 88.2692 -675.458 -12803.7 GPRESSURE: 3613800 586.088 -66.972 70.1164 -8.92566 469.7 -376.026 87.1612 -328.464 -803.021 PRESSAVG: 3613800 567.216 79.112 58.3654 79.112 405.931 -240.085 50.4074 -245.004 -1033.37 GPRESSAVG: 3613800 561.518 81.0295 58.7657 69.416 410.712 -246.541 55.3314 -243.914 -1040.27 ENERGY: 3613800 6335.3437 12246.9778 4977.8509 236.4039 -113394.9190 1254.6869 1.6361 0.0000 35118.3724 -53223.6473 307.6853 -88342.0197 -53038.5010 308.5746 -12090.5504 84.2559 455806.4983 -20.0734 -22.6808 SMD 3613900 -18.3049 -9.60179 -28.8849 0 0 -130.347 PRESSURE: 3613900 -11664.5 -418.432 -59.3449 -418.432 -11393.9 -426.071 -88.3052 -416.024 -12521.2 GPRESSURE: 3613900 738.159 -237.139 -9.06457 1.03529 315.213 -208.028 -41.6816 -261.1 -783.265 PRESSAVG: 3613900 604.488 10.7925 43.8158 10.7925 384.919 -235.461 25.7515 -230.713 -1021.04 GPRESSAVG: 3613900 607.559 18.9201 51.4131 10.6386 378.161 -236.371 20.893 -232.141 -1015.94 ENERGY: 3613900 6287.1762 12295.5564 5033.3059 259.9513 -113485.1384 1136.8703 1.9181 0.0000 35175.0314 -53295.3286 308.1817 -88470.3601 -53104.6852 307.7303 -11859.8884 90.0359 455883.1006 -10.5432 -10.0725 SMD 3614000 -18.3252 -9.78558 -29.0049 0 0 -122.083 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3614000 -11990.6 -171.636 259.209 -171.636 -12257 -85.3335 238.986 -65.2946 -13520.4 GPRESSURE: 3614000 350.672 101.658 4.23255 -72.4397 24.0157 -14.9138 248.419 72.5385 -1552.43 PRESSAVG: 3614000 502.779 -54.1011 154.824 -54.1011 489.179 -216.75 131.661 -203.174 -949.517 GPRESSAVG: 3614000 503.105 -65.6306 151.396 -40.9893 488.586 -208.144 134.628 -205.676 -947.794 TIMING: 3614000 CPU: 84117.6, 0.023255/step Wall: 84117.6, 0.023255/step, 15.4129 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3614000 6355.6438 12206.7782 4974.9740 245.7047 -113508.0775 1167.4983 2.4380 0.0000 35273.8935 -53281.1469 309.0479 -88555.0404 -53091.2995 308.1767 -12589.2886 -392.5818 456818.3207 14.1471 14.6323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3614000 WRITING COORDINATES TO DCD FILE AT STEP 3614000 WRITING COORDINATES TO RESTART FILE AT STEP 3614000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3614000 FINISHED WRITING RESTART VELOCITIES SMD 3614100 -18.2703 -9.96758 -29.511 0 0 -86.9902 PRESSURE: 3614100 -12096.5 88.6206 279.621 88.6206 -11923.2 -70.4742 258.654 -57.3364 -13356.8 GPRESSURE: 3614100 176.712 200.465 76.3046 -42.6108 464.404 -62.6251 196.7 -23.7393 -1272.35 PRESSAVG: 3614100 613.722 -35.1141 213.814 -35.1141 527.75 -96.3195 193.542 -78.3353 -1132.62 GPRESSAVG: 3614100 609.883 -39.1434 212.347 -37.2079 532.438 -94.3356 184.732 -78.9236 -1130.91 ENERGY: 3614100 6337.5976 12235.7321 4977.1524 255.5254 -113613.8266 1226.7336 2.1146 0.0000 35239.0489 -53339.9221 308.7426 -88578.9710 -53143.9298 308.6851 -12458.8375 -210.4107 456054.9646 2.9523 3.8031 SMD 3614200 -18.0824 -10.2758 -29.4305 0 0 -92.6524 PRESSURE: 3614200 -12028.4 88.4069 199.885 88.4069 -12024.2 188.585 196.575 195.403 -12926.2 GPRESSURE: 3614200 419.499 158.195 -17.3958 203.277 243.917 -62.2255 182.966 97.7709 -1206.26 PRESSAVG: 3614200 602.094 -0.852113 119.802 -0.852113 452.344 -75.7517 105.414 -65.849 -1035.59 GPRESSAVG: 3614200 611.188 0.827018 120.19 -9.17923 446.091 -72.793 119.997 -60.7265 -1042.72 ENERGY: 3614200 6454.0645 12090.1999 4961.2724 259.0854 -113354.5061 1103.7813 2.5142 0.0000 35140.9868 -53342.6015 307.8835 -88483.5884 -53156.3936 308.4334 -12326.2581 -180.9465 455954.0357 6.2816 4.8513 SMD 3614300 -17.6496 -9.88356 -29.1417 0 0 -112.788 PRESSURE: 3614300 -11464.2 -37.3185 25.6545 -37.3185 -11296.9 182.656 28.2509 190.13 -12640 GPRESSURE: 3614300 688.943 138.003 156.702 -3.7559 775.013 257.411 -138.249 54.241 -885.597 PRESSAVG: 3614300 632.418 -55.4281 75.0088 -55.4281 492.843 31.7064 73.3314 36.71 -1124.03 GPRESSAVG: 3614300 627.958 -53.2463 70.6119 -58.0799 493.639 28.3107 73.6869 22.9163 -1118.37 ENERGY: 3614300 6316.9512 12159.0219 4964.1736 245.7625 -113661.8591 1434.9047 1.6863 0.0000 35152.8854 -53386.4735 307.9877 -88539.3589 -53195.9345 307.6036 -11800.3663 192.7864 456992.2561 0.4112 1.0756 SMD 3614400 -17.6764 -9.40301 -29.0353 0 0 -120.249 PRESSURE: 3614400 -11316.6 56.896 222.221 56.896 -11148.9 -660.116 223.663 -651.256 -12645.7 GPRESSURE: 3614400 866.431 17.1106 247.593 111.97 910.425 -400.358 80.4331 -272.194 -638.432 PRESSAVG: 3614400 577.498 1.41012 158.167 1.41012 538.453 -114.584 164.301 -109.386 -1153.04 GPRESSAVG: 3614400 577.391 1.08099 160.041 4.00117 544.988 -112.262 158.833 -107.456 -1150.84 ENERGY: 3614400 6325.8075 12159.7617 4952.9618 240.2001 -113646.6253 1338.9265 1.7744 0.0000 35242.7505 -53384.4427 308.7751 -88627.1932 -53198.8491 307.6266 -11703.7225 379.4745 456289.5727 -12.3640 -9.4886 SMD 3614500 -18.0152 -9.46202 -29.1044 0 0 -115.515 PRESSURE: 3614500 -11652.5 230.448 0.588403 230.448 -11971.7 -49.5904 -3.33386 -40.1397 -13434.4 GPRESSURE: 3614500 533.658 10.1547 -16.2446 99.5632 291.884 145.986 115.589 12.4256 -1460.58 PRESSAVG: 3614500 605.035 85.8697 135.134 85.8697 661.183 -126.983 137.057 -115.914 -1186.75 GPRESSAVG: 3614500 610.341 77.8547 130.181 89.7904 660.556 -135.688 140.679 -99.3294 -1185.24 ENERGY: 3614500 6447.1686 12235.4253 4901.1358 244.4060 -113713.8641 1312.9613 1.7655 0.0000 35086.1622 -53484.8393 307.4031 -88571.0015 -53294.4319 307.6685 -12352.8746 -211.6789 454935.1092 26.4898 28.5520 SMD 3614600 -18.0041 -10.0814 -29.5591 0 0 -83.9913 PRESSURE: 3614600 -11412.1 250.899 -87.6812 250.899 -11817.7 -48.7755 -95.9612 -47.5748 -13066.7 GPRESSURE: 3614600 943.086 189.133 3.22465 293.326 749.388 -152.507 -15.8405 3.57965 -690.79 PRESSAVG: 3614600 724.519 33.5051 139.467 33.5051 440.931 -174.394 131.889 -166.942 -1090.72 GPRESSAVG: 3614600 722.176 36.7582 134.231 28.0074 440.292 -175.048 134.025 -171.975 -1092.15 ENERGY: 3614600 6384.2699 12182.1960 4943.8897 242.0762 -113585.0235 1212.5375 1.4246 0.0000 35107.5857 -53511.0439 307.5908 -88618.6295 -53322.6210 307.4436 -12098.8125 333.8947 454922.6335 24.9092 23.4409 SMD 3614700 -18.1573 -10.0534 -29.6081 0 0 -80.6582 PRESSURE: 3614700 -11279.2 51.2592 -72.7037 51.2592 -11689.7 -338.163 -75.7026 -333.288 -14204.4 GPRESSURE: 3614700 1089.02 -117.567 -115.097 -27.1652 459.293 -329.788 34.0131 -438.683 -1570.93 PRESSAVG: 3614700 703.013 -31.4833 48.1121 -31.4833 540.649 -52.1949 42.3981 -51.4935 -1228.95 GPRESSAVG: 3614700 704.336 -21.6894 62.6735 -22.1598 540.216 -46.8075 26.0561 -60.2621 -1232.19 ENERGY: 3614700 6485.7073 12121.9513 4992.0218 245.5858 -113451.7095 1166.7560 0.8590 0.0000 34973.9137 -53464.9147 306.4197 -88438.8283 -53282.9758 307.3532 -12391.0996 -7.5372 455669.3007 4.9050 4.1206 SMD 3614800 -17.8975 -9.96006 -29.5154 0 0 -87.1697 PRESSURE: 3614800 -11503.7 403.093 -148.367 403.093 -11996.4 -4.08721 -154.401 5.0272 -13658.7 GPRESSURE: 3614800 606.357 149.748 -17.2739 43.6861 306.035 -132.525 -205.785 -8.7172 -1543.79 PRESSAVG: 3614800 757.36 -37.111 -8.64032 -37.111 544.574 -121.061 -18.8857 -115.117 -1318.62 GPRESSAVG: 3614800 748.846 -37.987 -16.7222 -46.9666 546.521 -127.338 -13.9038 -113.119 -1315.54 ENERGY: 3614800 6488.8495 12123.5609 4957.8352 234.4719 -113588.3469 1275.2575 0.6827 0.0000 35046.2974 -53461.3919 307.0539 -88507.6893 -53275.7425 307.6321 -12386.2864 -210.4649 454651.6157 -5.5618 -6.7251 SMD 3614900 -17.2438 -9.79312 -29.0655 0 0 -118.499 PRESSURE: 3614900 -11536.4 -125.25 136.816 -125.25 -11608.9 -265.661 125.347 -258.613 -13452.8 GPRESSURE: 3614900 452.373 -31.1941 271.235 56.5023 535.988 -310.151 -75.1574 -295.182 -1491.96 PRESSAVG: 3614900 615.842 44.6428 87.7441 44.6428 407.375 -104.021 78.8146 -95.537 -1087.63 GPRESSAVG: 3614900 618.912 47.075 91.7489 45.3212 408.551 -96.9161 82.602 -92.6221 -1090.81 ENERGY: 3614900 6264.1853 12200.5071 4985.4234 266.2072 -113427.8105 1200.8905 1.1869 0.0000 34999.8636 -53509.5464 306.6470 -88509.4101 -53321.6409 306.9111 -12199.3900 -167.8647 455797.0799 -21.4704 -21.1173 SMD 3615000 -17.3482 -9.80959 -29.3397 0 0 -99.5135 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3615000 -11613.4 146.2 304.073 146.2 -11813.7 -393.72 298.974 -384.192 -13396.2 GPRESSURE: 3615000 704.113 126.322 136.622 295.795 517.24 -399.981 131.876 -329.374 -1313.38 PRESSAVG: 3615000 622.674 78.2914 -25.9405 78.2914 524.291 -87.4591 -35.9199 -77.0501 -1120.79 GPRESSAVG: 3615000 630.103 64.5298 -19.9575 88.0079 522.418 -80.4448 -45.2429 -82.9364 -1122.68 TIMING: 3615000 CPU: 84140.8, 0.0232037/step Wall: 84140.8, 0.0232037/step, 15.3725 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3615000 6393.7610 12210.8944 4983.3698 246.9776 -113782.1838 1392.3643 0.5307 0.0000 34994.9345 -53559.3516 306.6039 -88554.2862 -53370.4980 307.6317 -12274.4484 -30.6755 455139.3101 8.7252 9.9471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3615000 WRITING COORDINATES TO DCD FILE AT STEP 3615000 WRITING COORDINATES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART VELOCITIES SMD 3615100 -17.8066 -9.67295 -29.3528 0 0 -98.6723 PRESSURE: 3615100 -11704 214.311 296.528 214.311 -11840.6 -208.362 300.437 -196.855 -13228.5 GPRESSURE: 3615100 603.473 175.905 248.274 111.22 500.332 -222.288 301.135 -266.523 -1094.56 PRESSAVG: 3615100 640.278 160.847 60.9728 160.847 465.63 56.9592 61.8436 66.5531 -1034.23 GPRESSAVG: 3615100 635.078 166.99 45.1878 156.186 467.094 46.1727 74.4346 78.5777 -1029.94 ENERGY: 3615100 6352.1666 12078.6410 4931.6971 258.6275 -113550.0658 1242.9073 0.7568 0.0000 35309.5832 -53375.6862 309.3606 -88685.2694 -53182.9880 307.6538 -12257.6865 3.0809 455692.4711 23.8926 24.0786 SMD 3615200 -18.1659 -9.60597 -29.4087 0 0 -94.8598 PRESSURE: 3615200 -11683.7 69.3604 106.664 69.3604 -11523.6 -148.496 95.6805 -154.708 -13114.6 GPRESSURE: 3615200 783.642 93.7541 35.5335 55.7049 735.395 51.1458 -71.7864 -3.17574 -893.659 PRESSAVG: 3615200 705.712 144.975 -16.9834 144.975 514.703 1.71312 -25.8527 6.1938 -1144.46 GPRESSAVG: 3615200 707.163 144.292 -17.3139 136.825 508.753 3.45432 -28.383 1.51432 -1149.7 ENERGY: 3615200 6420.4626 12198.3234 5013.5633 256.0573 -113500.7908 1213.0111 0.5457 0.0000 35051.6718 -53347.1556 307.1009 -88398.8274 -53168.2273 308.5164 -12107.3126 208.4595 455685.8256 25.3171 22.0726 SMD 3615300 -18.3031 -9.35508 -29.2077 0 0 -108.895 PRESSURE: 3615300 -11569.6 -188.672 71.2182 -188.672 -11422.5 -138.655 65.3422 -141.022 -13056.8 GPRESSURE: 3615300 841.223 181.417 -246.026 2.69232 1008.22 -232.891 -140.268 -215.008 -912.401 PRESSAVG: 3615300 674.86 -17.3464 126.708 -17.3464 556.856 -45.3905 122.656 -49.2929 -1183.23 GPRESSAVG: 3615300 673.578 -10.9274 130.848 -9.05803 557.679 -51.7421 118.498 -47.2794 -1175.35 ENERGY: 3615300 6337.1427 12375.6450 4980.3267 252.6955 -113901.9479 1460.1177 1.0300 0.0000 35104.1153 -53390.8751 307.5604 -88494.9904 -53202.0995 307.7891 -12016.2843 312.3458 454826.9303 16.1610 18.6364 SMD 3615400 -18.3078 -8.85981 -28.8885 0 0 -131.14 PRESSURE: 3615400 -11858.1 -137.363 226.195 -137.363 -11303.3 -192.129 215.886 -202.004 -13293.2 GPRESSURE: 3615400 411.04 -101.482 261.368 -149.12 454.804 -113.751 207.948 11.8826 -1128.82 PRESSAVG: 3615400 709.09 39.6495 58.6969 39.6495 438.415 -57.226 53.3957 -61.5805 -1186.79 GPRESSAVG: 3615400 710.769 40.0865 74.12 40.196 440.21 -50.0548 58.0498 -68.7511 -1202.63 ENERGY: 3615400 6322.0789 12342.8212 5021.0925 229.1016 -113340.5384 1086.0379 1.0781 0.0000 35000.4922 -53337.8359 306.6525 -88338.3281 -53147.3127 308.4060 -12151.5134 -87.6579 456559.4219 -13.0942 -17.2181 SMD 3615500 -18.3691 -9.02862 -28.9017 0 0 -130.296 PRESSURE: 3615500 -11420.2 -282.582 335.121 -282.582 -11302.3 -22.8039 318.915 -29.7625 -12812.7 GPRESSURE: 3615500 853.282 -106.002 299.639 -82.556 839.578 -61.3605 206.852 24.4764 -783.356 PRESSAVG: 3615500 540.75 45.2774 146.947 45.2774 536.615 -18.3181 131.787 -29.1989 -1094.02 GPRESSAVG: 3615500 539.217 38.5845 128.334 33.3637 543.827 -25.9375 129.642 -16.623 -1093.41 ENERGY: 3615500 6404.8021 12167.0026 4944.5689 247.5006 -113508.1161 1296.6412 1.4552 0.0000 35185.0716 -53261.0739 308.2697 -88446.1455 -53080.2336 307.6366 -11845.0756 303.1681 455056.5264 -5.5512 -3.4561 SMD 3615600 -18.0664 -9.29482 -29.0777 0 0 -118.137 PRESSURE: 3615600 -12177.7 -125.209 21.5649 -125.209 -11411.5 -17.5135 11.4982 -15.495 -13144 GPRESSURE: 3615600 234.497 146.967 -74.1913 93.1154 492.957 -44.5512 43.8339 -124.723 -1322.49 PRESSAVG: 3615600 548.452 -11.1226 70.2882 -11.1226 534.082 4.29914 55.7886 3.94305 -1116.72 GPRESSAVG: 3615600 553.733 -16.1328 70.4696 2.28652 523.568 3.13988 62.2296 0.993748 -1109.33 ENERGY: 3615600 6420.5928 12178.5459 4949.2492 256.4411 -113390.3606 1283.7151 1.5127 0.0000 35193.0653 -53107.2386 308.3398 -88300.3039 -52924.0309 308.7146 -12244.3940 -198.3452 456527.7839 -11.3962 -10.6774 SMD 3615700 -17.4252 -9.31442 -28.7715 0 0 -139.481 PRESSURE: 3615700 -11481.6 41.1123 -219.582 41.1123 -11397 -71.6383 -228.442 -69.7214 -13035.3 GPRESSURE: 3615700 904.787 87.83 26.2271 236.934 502.428 -31.1885 48.422 106.245 -904.022 PRESSAVG: 3615700 571.83 66.7853 126.742 66.7853 553.209 -90.6681 113.629 -91.5396 -1046.1 GPRESSAVG: 3615700 568.206 72.1926 128.953 57.6059 554.474 -76.5002 100.232 -102.239 -1041.13 ENERGY: 3615700 6456.2434 12152.0476 4965.8489 242.5151 -113408.5592 1336.2075 1.6935 0.0000 35129.2499 -53124.7533 307.7806 -88254.0032 -52940.3300 308.6528 -11971.2802 167.7307 457181.7851 26.3121 27.1836 SMD 3615800 -17.2909 -9.52409 -29.1076 0 0 -116.193 PRESSURE: 3615800 -11755 108.001 -195.095 108.001 -11658.9 -108.281 -199.26 -107.821 -13746 GPRESSURE: 3615800 636.145 167.812 54.0602 278.619 583.916 -47.326 7.88505 193.561 -1751.61 PRESSAVG: 3615800 562.529 86.007 -17.6668 86.007 623.738 -98.3094 -21.8045 -98.8632 -1148.26 GPRESSAVG: 3615800 559.938 91.8476 -25.51 89.497 618.452 -108.043 -8.87305 -84.5 -1150.76 ENERGY: 3615800 6406.6235 12272.6724 5010.6936 267.9020 -113383.6990 1223.1682 1.1362 0.0000 35073.3494 -53128.1538 307.2909 -88201.5032 -52944.0499 308.7308 -12386.6241 -177.1834 457217.7654 12.6706 9.2103 SMD 3615900 -17.9168 -9.71995 -29.9736 0 0 -56.0949 PRESSURE: 3615900 -11372.2 -150.205 -206.749 -150.205 -11670.4 233.518 -200.399 231.868 -13454.7 GPRESSURE: 3615900 926.309 36.9143 66.561 -1.36975 650.215 120.998 3.21748 157.167 -1380.34 PRESSAVG: 3615900 594.911 -68.234 12.2687 -68.234 634.084 -6.29729 15.9637 -6.75368 -1238.62 GPRESSAVG: 3615900 598.899 -76.7362 28.3568 -64.8966 638.845 -9.93771 3.03059 -6.01074 -1239.74 ENERGY: 3615900 6350.6956 12099.1809 5030.4555 254.9240 -113460.3091 1363.7188 2.0685 0.0000 35226.9018 -53132.3641 308.6362 -88359.2659 -52946.8934 308.8130 -12165.7684 65.3956 456321.0729 -3.2073 -0.6643 SMD 3616000 -17.8669 -9.75996 -29.5262 0 0 -87.2511 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3616000 -12187.4 73.9854 6.51833 73.9854 -11516.2 183.809 7.21428 187.132 -13068.3 GPRESSURE: 3616000 375.992 197.465 116.926 -6.25543 443.888 63.3807 94.3633 163.942 -1122.3 PRESSAVG: 3616000 612.322 -42.2361 56.3378 -42.2361 523.65 -0.0093434 57.9513 0.895344 -1181.76 GPRESSAVG: 3616000 611.119 -41.334 48.1677 -40.8289 524.797 3.89434 59.7396 -12.9765 -1176.99 TIMING: 3616000 CPU: 84164, 0.023241/step Wall: 84164, 0.023241/step, 15.3907 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3616000 6297.7598 12312.3843 5006.8252 259.8139 -113267.6787 1112.5982 0.5824 0.0000 35132.2506 -53145.4642 307.8069 -88277.7148 -52957.2528 308.7389 -12257.2939 -100.8050 456528.7629 -15.2641 -13.6923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3616000 WRITING COORDINATES TO DCD FILE AT STEP 3616000 WRITING COORDINATES TO RESTART FILE AT STEP 3616000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3616000 FINISHED WRITING RESTART VELOCITIES SMD 3616100 -17.3552 -9.64678 -29.4458 0 0 -92.9082 PRESSURE: 3616100 -12033.6 -412.082 18.7144 -412.082 -11986.4 6.64732 28.7445 11.8864 -13802.1 GPRESSURE: 3616100 158.892 -197.694 177.953 -69.5369 230.047 -120.422 129.693 31.9864 -1801.82 PRESSAVG: 3616100 614.263 6.48748 67.9473 6.48748 501.058 24.7564 70.7591 28.8312 -1026.97 GPRESSAVG: 3616100 612.067 23.938 65.008 7.21652 504.705 20.8446 68.4788 35.4935 -1030.49 ENERGY: 3616100 6393.4865 12015.4826 5001.5708 253.0417 -112578.8691 688.6489 0.7077 0.0000 35036.8834 -53189.0475 306.9714 -88225.9310 -53006.5719 307.2802 -12607.3837 -470.9605 458587.3215 29.4494 28.7619 SMD 3616200 -17.8141 -9.44909 -29.1931 0 0 -110.533 PRESSURE: 3616200 -11748.6 -318.461 -98.1212 -318.461 -12060.1 -184.494 -92.5172 -182.963 -13258.5 GPRESSURE: 3616200 759.105 -97.4144 -254.449 -203.994 443.313 -261.024 71.8798 -265.446 -1249.82 PRESSAVG: 3616200 577.421 -21.9569 -1.96851 -21.9569 458.918 2.57358 -2.09052 6.42726 -1073.3 GPRESSAVG: 3616200 580.943 -36.2682 2.09314 -13.6738 458.518 8.46774 1.57774 8.41363 -1075.74 ENERGY: 3616200 6414.2926 12176.7619 4986.4688 257.4900 -113066.4490 1059.9733 0.5713 0.0000 35131.8346 -53039.0564 307.8033 -88170.8910 -52857.5931 308.3921 -12355.7370 -15.8013 456181.2618 -12.3221 -12.0918 LDB: ============= START OF LOAD BALANCING ============== 84213 LDB: ============== END OF LOAD BALANCING =============== 84213 SMD 3616300 -18.1509 -9.22441 -29.3791 0 0 -97.6791 PRESSURE: 3616300 -11835.9 -182.719 -144.262 -182.719 -12021.4 -204.54 -140.881 -206.588 -12903.2 GPRESSURE: 3616300 960.114 -144.24 -192.231 -225.084 584.408 -42.981 -146.711 -197.078 -707.092 PRESSAVG: 3616300 695.849 -74.1441 -6.57166 -74.1441 452.01 -21.7712 1.44566 -23.4846 -1076.81 GPRESSAVG: 3616300 697.701 -65.4901 -3.5054 -85.7165 449.197 -24.1719 6.08507 -26.2227 -1075.75 ENERGY: 3616300 6464.9872 12248.7100 4956.0079 242.0904 -113223.2303 1096.2885 1.6032 0.0000 35080.4037 -53133.1395 307.3527 -88213.5431 -52948.6905 309.3631 -12253.4991 279.1434 455367.4302 23.6838 23.7174 LDB: ============= START OF LOAD BALANCING ============== 84215.3 LDB: TIME 84215.3 LOAD: AVG 1.54216 MAX 1.60698 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26146 LDB: TIME 84215.3 LOAD: AVG 1.54216 MAX 1.60698 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26146 LDB: ============== END OF LOAD BALANCING =============== 84215.3 SMD 3616400 -18.1509 -9.22135 -28.9332 0 0 -128.729 PRESSURE: 3616400 -11850.7 -262.562 282.165 -262.562 -11741.3 -266.926 282.327 -275.091 -12755.3 GPRESSURE: 3616400 660.701 -68.7149 428.956 -27.0213 539.817 -200.746 334.095 -86.7935 -794.752 PRESSAVG: 3616400 674.79 5.40839 -31.6785 5.40839 442.697 -101.399 -31.2 -107.925 -1062.15 GPRESSAVG: 3616400 667.593 1.76001 -37.3545 3.05405 439.468 -104.308 -32.5455 -111.901 -1061.39 ENERGY: 3616400 6435.9341 12341.6365 4994.1952 240.4582 -113109.2220 1018.2658 2.7648 0.0000 35029.0420 -53046.9254 306.9027 -88075.9674 -52871.6422 308.8567 -12115.7841 135.2554 455179.6688 18.4450 15.2241 SMD 3616500 -18.1581 -9.13871 -28.9061 0 0 -130.683 PRESSURE: 3616500 -11881.5 -227.012 -81.0599 -227.012 -12177.3 -61.9223 -97.2209 -69.7171 -13010.2 GPRESSURE: 3616500 656.724 82.9704 -19.9529 166.312 211.048 43.0863 -37.0827 92.4632 -1251.02 PRESSAVG: 3616500 654.87 24.5041 -11.1765 24.5041 442.714 -125.578 -21.0676 -133.534 -1011.8 GPRESSAVG: 3616500 648.79 21.4253 -15.6639 34.1806 451.195 -135.453 -12.9876 -132.847 -1013.17 ENERGY: 3616500 6392.6456 12303.2852 5021.6643 250.2906 -113074.3830 902.0458 1.9418 0.0000 35114.3977 -53088.1120 307.6505 -88202.5097 -52903.9584 308.7475 -12356.3225 -127.7502 455496.7529 28.5950 28.9387 SMD 3616600 -17.8659 -9.24166 -29.022 0 0 -122.698 PRESSURE: 3616600 -11898 111.562 -320.582 111.562 -12403.8 -142.974 -334.188 -157.485 -12715.1 GPRESSURE: 3616600 639.161 146.785 -47.1335 -51.3655 174.443 72.1161 -50.9233 -161.379 -866.574 PRESSAVG: 3616600 600.7 25.4669 -90.7644 25.4669 368.414 -95.7805 -105.307 -108.252 -936.588 GPRESSAVG: 3616600 606.476 29.3158 -79.615 16.7242 374.388 -70.6811 -105.835 -107.511 -937.936 ENERGY: 3616600 6325.4259 12115.2329 5000.5580 241.1120 -113407.0756 1154.6268 1.3001 0.0000 35471.5954 -53097.2245 310.7801 -88568.8199 -52906.3446 308.8323 -12338.9738 -17.6567 455763.1690 10.8419 14.3095 SMD 3616700 -17.7205 -9.81792 -29.5718 0 0 -84.5666 PRESSURE: 3616700 -11789.1 39.5363 -193.727 39.5363 -12050 -264.576 -200.652 -274.707 -12694.3 GPRESSURE: 3616700 497.992 83.4729 -24.9978 -163.439 -28.426 -247.782 85.9358 -176.356 -1014 PRESSAVG: 3616700 522.881 106.754 -9.7864 106.754 424.469 -150.561 -22.3451 -163.381 -965.978 GPRESSAVG: 3616700 525.811 94.8924 -3.09101 109.712 412.071 -158.252 -27.1035 -157.293 -960.133 ENERGY: 3616700 6381.3958 12209.5357 4986.1765 250.1240 -113346.6926 1176.1528 1.6638 0.0000 35252.6372 -53089.0067 308.8617 -88341.6439 -52904.0504 309.0121 -12177.7768 -181.4779 456609.0026 -6.2090 -7.4169 SMD 3616800 -17.6574 -9.81824 -29.3812 0 0 -97.8808 PRESSURE: 3616800 -11524.3 40.5083 -15.6411 40.5083 -12100.6 -268.976 -18.4813 -269.89 -12551.3 GPRESSURE: 3616800 785.428 -72.1862 -28.7828 -36.6089 214.93 -326.608 81.6695 -296.854 -578.832 PRESSAVG: 3616800 650.685 32.3504 177.711 32.3504 261.516 -136.297 176.073 -144.378 -969.94 GPRESSAVG: 3616800 645.863 28.8449 163.579 33.6766 266.493 -143.474 168.103 -147.134 -972.041 ENERGY: 3616800 6412.8604 12327.1262 5008.4347 255.2852 -113456.3998 1231.4173 1.3658 0.0000 35134.5103 -53085.3999 307.8267 -88219.9102 -52907.1299 309.2094 -12058.7301 140.5090 456239.2857 -19.2467 -19.8951 SMD 3616900 -17.4644 -9.91558 -29.5564 0 0 -85.7795 PRESSURE: 3616900 -11892.6 85.6907 292.646 85.6907 -12047.5 -55.0625 289.535 -45.6595 -12897.1 GPRESSURE: 3616900 877.693 11.9222 227.809 -104.478 472.187 -54.3754 253.261 68.2175 -732.205 PRESSAVG: 3616900 566.196 83.1729 132.046 83.1729 369.87 -96.079 126.311 -91.1364 -1002.37 GPRESSAVG: 3616900 570.053 85.0492 131.952 78.6748 374.717 -93.9015 134.635 -90.7674 -1002 ENERGY: 3616900 6447.8607 12137.7964 4997.8001 239.1048 -113532.1268 1338.2979 1.1031 0.0000 35134.0800 -53236.0839 307.8230 -88370.1638 -53057.3328 309.3074 -12279.0846 205.8917 454930.8814 -22.1007 -19.0759 SMD 3617000 -17.2379 -10.0062 -29.3804 0 0 -98.0748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3617000 -11724.2 -17.3869 374.674 -17.3869 -12290.9 27.8702 379.745 25.2874 -13289.9 GPRESSURE: 3617000 508.187 -143.839 265.817 -182.532 126.276 -163.569 95.8766 -26.0068 -1287.74 PRESSAVG: 3617000 698.436 -69.3653 128.129 -69.3653 366.823 -89.7664 127.31 -87.5342 -1015.23 GPRESSAVG: 3617000 696.221 -63.0581 118.089 -63.2916 364.492 -85.9792 125.295 -95.6831 -1020.34 TIMING: 3617000 CPU: 84187.2, 0.0231797/step Wall: 84187.2, 0.0231797/step, 15.3437 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3617000 6376.2498 12399.0479 5037.4132 264.4578 -113508.9908 1199.8111 1.4295 0.0000 35061.9707 -53168.6108 307.1912 -88230.5815 -52983.9307 308.8052 -12434.9870 -217.7576 456074.7882 16.6745 13.4586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3617000 WRITING COORDINATES TO DCD FILE AT STEP 3617000 WRITING COORDINATES TO RESTART FILE AT STEP 3617000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3617000 FINISHED WRITING RESTART VELOCITIES SMD 3617100 -17.7143 -9.61736 -29.1423 0 0 -114.689 PRESSURE: 3617100 -10983.9 -129.103 154.844 -129.103 -11813.4 -90.121 165.892 -100.74 -12718.1 GPRESSURE: 3617100 1032.83 -71.2817 176.17 -242.809 696.136 -43.9589 38.4137 12.8014 -536.935 PRESSAVG: 3617100 674.848 -77.1884 -24.6198 -77.1884 392.061 -58.5695 -15.1815 -64.9268 -1061.21 GPRESSAVG: 3617100 673.475 -72.0003 -16.2688 -78.6507 380.03 -63.4096 -24.2848 -50.4146 -1055.01 ENERGY: 3617100 6297.4163 12124.3447 4989.3671 253.4974 -113585.1566 1360.8130 1.8814 0.0000 35456.4603 -53101.3764 310.6475 -88557.8367 -52914.3085 309.0323 -11838.4915 397.3429 455364.1411 1.9003 -0.5029 SMD 3617200 -17.5321 -9.45289 -29.6767 0 0 -77.6318 PRESSURE: 3617200 -11085.2 -25.6992 -114.245 -25.6992 -12241.8 -206.836 -105.676 -210.035 -13241.9 GPRESSURE: 3617200 968.408 90.3296 -80.0856 45.4845 411.481 -206.087 -1.21487 -32.9042 -1114.12 PRESSAVG: 3617200 805.619 -20.0582 106.811 -20.0582 322.993 -53.8429 118.267 -56.2863 -1127.71 GPRESSAVG: 3617200 808.81 -20.0426 125.66 -21.1374 324.608 -47.5009 112.947 -73.1791 -1127.2 ENERGY: 3617200 6403.4059 12258.1506 4983.5838 248.3462 -113469.5705 1214.5594 1.2756 0.0000 35255.0715 -53105.1775 308.8830 -88360.2490 -52925.7924 308.9700 -12189.6516 88.5885 456017.2369 0.3013 2.0729 SMD 3617300 -17.6043 -9.55672 -30.2605 0 0 -37.1348 PRESSURE: 3617300 -11415.2 -202.078 298.977 -202.078 -11472.6 -69.1037 303.923 -67.4592 -13658.5 GPRESSURE: 3617300 434.704 -234.4 308.767 -203.845 482.783 42.6623 194.205 35.9958 -1316.4 PRESSAVG: 3617300 884.131 -31.2527 64.2729 -31.2527 234.561 -169.53 73.0195 -168.224 -1162.63 GPRESSAVG: 3617300 879.747 -41.3007 51.9954 -23.3544 241.74 -172.499 83.5949 -155.559 -1153.5 ENERGY: 3617300 6370.5859 12340.9559 4955.8257 253.1768 -113413.8320 1257.8086 1.1292 0.0000 35125.8534 -53108.4964 307.7509 -88234.3498 -52922.8949 308.9798 -12182.1020 -132.9719 456250.3050 -14.6446 -10.6713 SMD 3617400 -17.474 -9.56505 -30.3626 0 0 -30.1113 PRESSURE: 3617400 -11582 -198.292 78.9972 -198.292 -12157.1 213.773 99.0968 212.852 -13906 GPRESSURE: 3617400 482.787 -1.2447 -38.5683 -142.51 -85.4256 218.877 16.2804 104.667 -1606.24 PRESSAVG: 3617400 840.403 -21.3357 -4.45308 -21.3357 526.388 -76.2422 8.32808 -74.0591 -1311.25 GPRESSAVG: 3617400 845.624 -10.722 -2.2118 -35.4255 517.839 -70.2385 10.6888 -82.4594 -1316.1 ENERGY: 3617400 6347.7698 12334.2237 4948.3607 253.8661 -113115.5811 999.4357 0.8402 0.0000 35222.2864 -53008.7985 308.5958 -88231.0849 -52815.7048 308.9328 -12548.3403 -402.9610 458468.4338 18.5135 15.7871 SMD 3617500 -17.6685 -9.7599 -30.3034 0 0 -34.2964 PRESSURE: 3617500 -11592.5 155.937 -46.2392 155.937 -11343.9 -196.366 -38.4921 -203.348 -13778.9 GPRESSURE: 3617500 840.997 150.001 -67.4761 195.059 923.483 -179.27 28.2395 -71.8505 -1237.72 PRESSAVG: 3617500 689.403 60.9329 37.2479 60.9329 462.669 -2.09932 53.7634 -4.1028 -1228.08 GPRESSAVG: 3617500 696.459 55.5425 26.5138 62.4763 466.312 -14.0318 50.041 -0.960113 -1228.68 ENERGY: 3617500 6440.4734 12258.2813 5028.2519 243.3332 -113610.1013 1478.6876 1.0815 0.0000 35155.6785 -53004.3139 308.0122 -88159.9923 -52818.5011 309.4532 -12238.4445 175.5869 456267.9819 -25.3357 -21.9712 SMD 3617600 -18.0429 -9.60785 -30.0132 0 0 -54.5303 PRESSURE: 3617600 -11762.3 -255.234 97.4696 -255.234 -11956.7 -24.7633 100.943 -26.5083 -13186.3 GPRESSURE: 3617600 600.607 -183.187 91.9921 -170.103 205.027 -9.70865 278.195 9.26627 -1175.84 PRESSAVG: 3617600 740.415 67.738 80.862 67.738 558.187 -8.27837 91.4386 -9.42553 -1280.03 GPRESSAVG: 3617600 734.093 61.9738 94.2844 69.3866 545.392 -10.4469 87.1651 -6.37896 -1284.42 ENERGY: 3617600 6429.4580 12368.1511 5076.0571 262.1180 -113242.1158 970.6569 1.4576 0.0000 35223.0311 -52911.1862 308.6023 -88134.2173 -52730.4012 309.4749 -12301.7682 -123.4018 456163.5745 6.1909 -1.6433 SMD 3617700 -18.0863 -9.48091 -29.9514 0 0 -58.8931 PRESSURE: 3617700 -11762.5 -84.1907 599.461 -84.1907 -12173.6 -296.104 606.518 -300.841 -13714.4 GPRESSURE: 3617700 735.783 -26.6855 464.774 -100.648 26.4801 -217.193 352.941 -256.73 -1272.58 PRESSAVG: 3617700 740.507 -22.2506 191.428 -22.2506 391.93 -44.5429 194.1 -49.8629 -1185.28 GPRESSAVG: 3617700 741.076 -13.4928 184.926 -21.5689 404.522 -41.4295 196.607 -48.3856 -1188.6 ENERGY: 3617700 6440.8573 12354.4579 5018.6947 246.9129 -113781.2762 1419.2996 1.2252 0.0000 35394.1878 -52905.6408 310.1019 -88299.8286 -52719.5742 309.4858 -12550.1364 -170.1069 456053.2130 -17.6143 -14.3346 SMD 3617800 -18.0681 -9.49912 -29.3676 0 0 -99.5244 PRESSURE: 3617800 -12126.2 66.4774 -107.197 66.4774 -11987.5 76.8775 -103.363 64.1421 -13793.9 GPRESSURE: 3617800 237.807 -12.2491 -201.035 68.0689 155.153 -25.8203 49.9766 213.842 -1454.75 PRESSAVG: 3617800 756.654 -75.0225 20.1792 -75.0225 436.339 31.0034 25.6199 20.6081 -1208.2 GPRESSAVG: 3617800 745.014 -73.9132 25.7199 -78.9173 440.299 30.1422 27.1631 20.2721 -1205.19 ENERGY: 3617800 6426.8271 12302.7377 4950.3180 253.2644 -113296.9371 1140.6854 1.4291 0.0000 35214.0443 -53007.6310 308.5236 -88221.6753 -52818.4251 309.8043 -12635.8715 -353.9289 457433.2927 -5.0694 -6.6254 SMD 3617900 -17.8695 -9.29374 -29.2502 0 0 -107.748 PRESSURE: 3617900 -11449.5 -53.5029 365.56 -53.5029 -11701.3 -67.3116 364.244 -86.7941 -13071.1 GPRESSURE: 3617900 510.935 -28.0228 165.936 31.5579 368.43 16.6755 483.796 141.545 -1079.46 PRESSAVG: 3617900 773.777 -22.9314 150.864 -22.9314 422.412 8.74746 153.463 -6.55818 -1143.77 GPRESSAVG: 3617900 770.728 -21.361 145.784 -20.9832 414.863 14.3238 151.678 -8.40376 -1146.74 ENERGY: 3617900 6386.4785 12296.0016 4954.1649 262.7765 -113111.8801 1074.5619 2.0555 0.0000 35055.3571 -53080.4841 307.1332 -88135.8412 -52901.4463 309.0292 -12073.9399 -66.6971 458392.3678 17.4739 12.9514 SMD 3618000 -17.9091 -9.19018 -29.4695 0 0 -92.5805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3618000 -10694.7 -377.602 -92.7342 -377.602 -10812.3 -82.0011 -91.8057 -97.3654 -12724.7 GPRESSURE: 3618000 1358.77 -333.828 -73.6786 -439.618 1049.12 -3.4678 43.6806 211.713 -665.882 PRESSAVG: 3618000 702.187 -69.3301 63.9826 -69.3301 415.551 -43.4548 63.0925 -61.0675 -1165.07 GPRESSAVG: 3618000 704.135 -75.2303 72.3755 -66.316 418.838 -40.2644 56.6586 -68.6808 -1166.11 TIMING: 3618000 CPU: 84210.4, 0.0231865/step Wall: 84210.4, 0.0231865/step, 15.3417 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3618000 6379.0643 12176.5865 4947.3749 235.7342 -113635.3550 1493.2040 2.2003 0.0000 35325.3776 -53075.8132 309.4990 -88401.1908 -52894.0209 309.1897 -11410.5549 580.6677 455927.2355 -15.7784 -14.3802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3618000 WRITING COORDINATES TO DCD FILE AT STEP 3618000 WRITING COORDINATES TO RESTART FILE AT STEP 3618000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3618000 FINISHED WRITING RESTART VELOCITIES SMD 3618100 -18.0548 -9.10321 -29.238 0 0 -108.732 PRESSURE: 3618100 -11196.6 166.319 352.229 166.319 -11677.9 -179.3 355.693 -195.229 -13363.5 GPRESSURE: 3618100 711.873 84.4571 281.049 199.652 337.223 -96.7092 405.4 42.3412 -1415.22 PRESSAVG: 3618100 775.69 -69.4022 96.6811 -69.4022 339.233 -50.7762 102.983 -65.2699 -1198.19 GPRESSAVG: 3618100 794.164 -64.0372 80.7509 -67.2997 343.092 -50.873 119.779 -59.5194 -1198.3 ENERGY: 3618100 6334.0444 12281.8604 4989.1840 252.3685 -113724.5942 1504.2612 1.5284 0.0000 35246.2308 -53115.1166 308.8056 -88361.3473 -52928.6645 309.3873 -12079.3409 -122.0405 456287.0276 -27.7570 -20.3473 SMD 3618200 -18.1664 -9.11805 -28.9114 0 0 -131.498 PRESSURE: 3618200 -11384 69.8903 32.3015 69.8903 -11512.2 -174.345 36.7972 -186.59 -12529.1 GPRESSURE: 3618200 664.412 33.3563 100.844 56.1014 624.115 -322.311 44.473 -114.949 -684.558 PRESSAVG: 3618200 689.282 12.8274 61.1312 12.8274 380.118 -95.4069 65.0087 -107.639 -1095.3 GPRESSAVG: 3618200 685.333 12.9076 80.3541 12.8503 382.677 -99.3097 57.6058 -109.788 -1085.65 ENERGY: 3618200 6362.2770 12194.4204 5016.0898 251.5798 -113670.4075 1471.3717 1.6055 0.0000 35341.1861 -53031.8771 309.6375 -88373.0632 -52847.9436 309.3257 -11808.4219 201.3232 456310.1256 -8.6320 -5.8794 SMD 3618300 -18.057 -9.39078 -29.5863 0 0 -84.6771 PRESSURE: 3618300 -11953.7 -347.648 309.284 -347.648 -12222.8 -142.162 318.097 -150.65 -13401.5 GPRESSURE: 3618300 497.788 -127.925 333.515 -95.2815 276.64 -105.984 171.35 -159.966 -1183.65 PRESSAVG: 3618300 794.96 70.4692 172.657 70.4692 435.414 -0.890233 180.967 -11.8559 -1185.42 GPRESSAVG: 3618300 797.855 70.3676 164.634 75.0846 433.958 4.93015 175.344 -12.6291 -1190.75 ENERGY: 3618300 6568.7342 12324.9578 5023.8642 242.6937 -113464.3986 1430.3377 0.8441 0.0000 34919.5405 -52953.4264 305.9433 -87872.9669 -52770.8479 309.8477 -12526.0017 -136.4078 456376.3933 14.9833 13.6885 SMD 3618400 -17.7115 -9.5593 -30.0889 0 0 -49.8255 PRESSURE: 3618400 -11379.3 -58.3522 233.324 -58.3522 -11627.3 -328.455 232.629 -344.111 -12993.5 GPRESSURE: 3618400 1067.27 27.7966 221.431 -134.826 738.449 -316.849 220.268 -133.432 -598.945 PRESSAVG: 3618400 734.899 -0.130085 80.5124 -0.130085 466.932 -76.5405 85.6994 -87.3246 -1153.68 GPRESSAVG: 3618400 733.57 -6.359 78.2473 1.93595 465.972 -77.6294 90.9548 -70.779 -1148.24 ENERGY: 3618400 6403.2942 12100.0611 4956.2512 226.3446 -113586.1837 1580.6954 1.2064 0.0000 35315.2015 -53003.1292 309.4098 -88318.3306 -52814.3052 309.0292 -12000.0502 402.2581 456780.1018 16.0511 17.0996 SMD 3618500 -17.4962 -9.48485 -29.6984 0 0 -77.0243 PRESSURE: 3618500 -11419.5 -0.941958 -149.247 -0.941958 -11206.3 -319.856 -143.909 -330.93 -13537.6 GPRESSURE: 3618500 819.15 54.9504 -225.961 80.5933 892.963 -341.582 -339.985 -92.6161 -987.833 PRESSAVG: 3618500 643.681 -30.1342 -5.79881 -30.1342 515.519 -142.095 -0.484984 -155.552 -1086.58 GPRESSAVG: 3618500 631.214 -22.3325 -10.4134 -44.4212 515.425 -146.534 8.91894 -167.355 -1093.27 ENERGY: 3618500 6396.1288 12239.7666 5009.3502 235.7306 -113576.7170 1486.3278 0.9613 0.0000 35156.3528 -53052.0989 308.0181 -88208.4517 -52866.0332 309.8312 -12054.4577 241.4266 456603.6946 24.2079 17.7907 SMD 3618600 -17.3239 -9.48655 -29.7091 0 0 -76.348 PRESSURE: 3618600 -11200.7 -2.498 313.076 -2.498 -11938.9 124.575 329.558 109.112 -13327.2 GPRESSURE: 3618600 1025.74 94.6053 150.238 62.9326 447.556 135.58 250.671 22.7937 -856.513 PRESSAVG: 3618600 763.362 -3.60191 8.73754 -3.60191 453.267 -16.7747 18.0627 -28.7116 -1276.77 GPRESSAVG: 3618600 766.706 -3.62294 16.8013 6.55022 446.682 -23.1899 3.5272 -28.0775 -1274.64 ENERGY: 3618600 6390.8744 12262.9772 4992.6598 237.7329 -113905.9513 1591.7088 2.1988 0.0000 35408.4769 -53019.3225 310.2271 -88427.7994 -52823.9590 309.7783 -12155.6018 205.5948 456204.1399 -20.0465 -20.4162 SMD 3618700 -16.945 -9.14825 -29.4169 0 0 -96.7194 PRESSURE: 3618700 -11127.6 -236.343 -62.9299 -236.343 -11676.1 -77.2636 -44.2368 -97.8434 -13424.3 GPRESSURE: 3618700 1052.39 -157.778 -145.089 -173.18 490.059 140.671 -15.1155 -122.155 -1262.79 PRESSAVG: 3618700 779.166 -82.017 126.506 -82.017 482.785 40.3311 144.809 22.3019 -1301.56 GPRESSAVG: 3618700 785.569 -83.1572 125.166 -89.2623 487.264 55.6133 154.736 23.0011 -1307.23 ENERGY: 3618700 6416.4633 12213.6140 4989.6730 266.9771 -113435.7313 1306.7640 2.5055 0.0000 35193.6807 -53046.0536 308.3451 -88239.7343 -52857.6230 309.6154 -12075.9842 93.2189 456803.8783 -13.2040 -11.4673 SMD 3618800 -16.4646 -9.0113 -29.7725 0 0 -72.0835 PRESSURE: 3618800 -11672.8 -420.189 33.9131 -420.189 -11994.6 -223.184 58.661 -236.389 -13792.3 GPRESSURE: 3618800 357.286 -312.666 143.968 -257.795 142.889 48.7747 -18.3396 -260.017 -1746.36 PRESSAVG: 3618800 858.435 17.2939 -40.3973 17.2939 422.586 -107.175 -15.6989 -121.412 -1245.26 GPRESSAVG: 3618800 853.541 6.54352 -32.7842 17.1178 414.331 -115.41 -25.4563 -119.529 -1235.91 ENERGY: 3618800 6421.2777 12201.9159 4968.9043 247.0148 -113278.7103 1155.3218 2.0809 0.0000 35381.1076 -52901.0874 309.9873 -88282.1950 -52717.4896 310.1154 -12486.5708 -415.3939 457216.7295 11.9200 10.6555 SMD 3618900 -16.4163 -9.28114 -29.975 0 0 -58.0876 PRESSURE: 3618900 -11633.8 395.228 -24.9062 395.228 -11643.2 -115.865 -16.2588 -121.741 -13208.7 GPRESSURE: 3618900 546.762 278.339 -96.9651 306.522 654.964 227.626 63.4495 -211.894 -1134.47 PRESSAVG: 3618900 797.753 39.1213 111.273 39.1213 436.144 -41.1156 124.705 -51.5201 -1299.66 GPRESSAVG: 3618900 802.325 57.4552 94.8795 32.8958 442.705 -45.5335 141.186 -51.6143 -1303.41 ENERGY: 3618900 6504.1636 12168.5593 4957.6855 229.1587 -113466.5812 1431.0020 1.6134 0.0000 35272.2326 -52902.1661 309.0334 -88174.3987 -52712.4211 309.1953 -12161.8856 22.4179 455791.2123 -21.9224 -19.4616 SMD 3619000 -17.0486 -8.89439 -29.8829 0 0 -64.5562 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3619000 -11034.5 271.075 218.338 271.075 -12219.7 -293.972 229.384 -301.541 -13718.2 GPRESSURE: 3619000 1133.85 209.473 190.681 -52.267 107.99 -104.879 212.876 -62.0647 -1512.71 PRESSAVG: 3619000 945.726 44.2291 76.6084 44.2291 391.02 -72.7194 90.6938 -78.9457 -1340.41 GPRESSAVG: 3619000 936.686 39.607 86.8136 49.0001 400.445 -77.1396 83.9016 -73.4737 -1337.8 TIMING: 3619000 CPU: 84233.7, 0.0233457/step Wall: 84233.7, 0.0233457/step, 15.4406 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3619000 6466.5916 12278.5647 4967.5103 225.5314 -113386.9538 1427.1047 2.5614 0.0000 35156.8579 -52862.2319 308.0225 -88019.0898 -52680.5302 309.3622 -12324.1190 -90.2906 457052.5387 -1.2199 -0.2228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3619000 WRITING COORDINATES TO DCD FILE AT STEP 3619000 WRITING COORDINATES TO RESTART FILE AT STEP 3619000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3619000 FINISHED WRITING RESTART VELOCITIES SMD 3619100 -17.4336 -8.95408 -29.6501 0 0 -80.7988 PRESSURE: 3619100 -11052.2 402.364 410.571 402.364 -11295.2 -305.304 414.526 -317.618 -13719.1 GPRESSURE: 3619100 1086.19 71.0501 598.986 146.456 798.245 -232.94 405.427 -174.363 -1602.57 PRESSAVG: 3619100 915.588 40.5126 149.335 40.5126 355.644 -176.879 156.019 -187.472 -1279.94 GPRESSAVG: 3619100 911.816 33.3558 143.266 43.7771 349.276 -170.548 165.578 -190.56 -1280.9 ENERGY: 3619100 6385.1663 12077.4938 4939.2773 259.0300 -113363.6139 1544.3854 2.9078 0.0000 35240.7719 -52914.5813 308.7577 -88155.3532 -52723.9247 309.4596 -12022.1959 93.9563 457077.1970 -2.9029 -6.6036 SMD 3619200 -17.244 -9.14711 -29.2382 0 0 -109.485 PRESSURE: 3619200 -11244.1 80.0433 197.885 80.0433 -11817.7 -251.456 194.021 -258.48 -13733.1 GPRESSURE: 3619200 619.613 -211.357 244.044 -130.818 449.342 -148.816 206.762 -213.824 -1378.11 PRESSAVG: 3619200 872.75 -60.6089 103.796 -60.6089 473.164 -175.555 106.812 -187.123 -1308.91 GPRESSAVG: 3619200 874.175 -56.891 112.815 -57.0267 467.793 -167.63 95.5911 -185.162 -1308.27 ENERGY: 3619200 6411.2333 12326.0836 4980.7438 249.9498 -113302.1284 1105.1773 2.1381 0.0000 35287.5762 -52939.2262 309.1678 -88226.8024 -52754.1327 309.2728 -12264.9617 -103.0505 456008.8157 12.3340 11.2308 SMD 3619300 -17.2559 -9.00032 -29.3863 0 0 -99.2667 PRESSURE: 3619300 -11380.6 -244.129 202.775 -244.129 -11521.7 2.17933 203.236 3.70374 -13164.6 GPRESSURE: 3619300 641.685 -289.351 122.967 -180.45 681.132 -62.9628 51.4212 97.0979 -1279.51 PRESSAVG: 3619300 788.902 -120.107 81.0442 -120.107 505.856 -144.502 78.6048 -146.534 -1349.17 GPRESSAVG: 3619300 789.782 -121.534 80.4476 -111.063 509.101 -152.9 78.7297 -148.76 -1346.59 ENERGY: 3619300 6326.8257 12097.4411 4946.4854 247.2883 -113309.7111 1205.9746 1.8050 0.0000 35540.8220 -52943.0690 311.3866 -88483.8910 -52752.6853 310.3509 -12022.3080 14.4360 456303.8452 -18.1361 -15.9039 SMD 3619400 -17.5694 -8.94022 -29.358 0 0 -101.299 PRESSURE: 3619400 -11349.1 138.047 418.19 138.047 -11426.6 -173.911 431.139 -179.053 -13828.9 GPRESSURE: 3619400 721.554 85.7195 301.228 189.435 534.615 -148.913 403.73 13.2839 -1582.68 PRESSAVG: 3619400 724.457 -132.25 121.823 -132.25 628.748 -115.39 130.56 -121.157 -1338.59 GPRESSAVG: 3619400 732.474 -126.32 113.761 -132.522 626.531 -118.027 127.428 -123.544 -1339.51 ENERGY: 3619400 6373.3086 12194.6379 4961.3891 250.3088 -113385.6499 1275.9957 1.2536 0.0000 35446.8633 -52881.8929 310.5634 -88328.7561 -52686.8208 309.7697 -12201.5272 -108.8384 457329.0636 4.8718 6.5000 SMD 3619500 -17.6918 -8.70897 -29.5051 0 0 -91.1496 PRESSURE: 3619500 -10697.7 -171.799 40.3237 -171.799 -11295.1 -235.322 47.8443 -246.846 -13420.1 GPRESSURE: 3619500 1070.86 52.9594 65.3994 -58.386 920.47 -56.3614 218.189 29.4974 -1239.11 PRESSAVG: 3619500 761.092 -130.822 196.314 -130.822 541.378 -94.333 204.435 -105.684 -1249.73 GPRESSAVG: 3619500 759.578 -126.497 197.883 -143.329 541.479 -96.1485 218.812 -98.6022 -1248.25 ENERGY: 3619500 6411.1844 12298.2789 4938.4346 264.8779 -113214.9342 1227.1532 1.9259 0.0000 35204.0793 -52868.9999 308.4362 -88073.0792 -52680.2174 309.5670 -11804.3154 250.7413 456984.4722 17.5800 17.6017 SMD 3619600 -17.3842 -8.45251 -29.6547 0 0 -80.8273 PRESSURE: 3619600 -11307.7 -418.517 144.076 -418.517 -11665.3 -18.4157 155.679 -36.7737 -13765.9 GPRESSURE: 3619600 842.704 -86.0182 40.7009 98.5853 849.607 61.7231 -5.54344 252.691 -1369.82 PRESSAVG: 3619600 838.132 -222.155 105.33 -222.155 431.483 -38.8675 113.687 -55.5054 -1328.08 GPRESSAVG: 3619600 839.221 -233.862 112.989 -205.469 440.082 -29.3752 95.4443 -65.1835 -1329.3 ENERGY: 3619600 6424.2739 12204.8405 4938.0391 251.9956 -113352.7492 1322.4946 1.6425 0.0000 35300.4371 -52909.0260 309.2805 -88209.4630 -52720.9586 309.5959 -12246.3049 107.4973 456572.9668 -19.4892 -16.6672 SMD 3619700 -17.3394 -8.78361 -29.5664 0 0 -87.0312 PRESSURE: 3619700 -11473.5 -520.36 358.891 -520.36 -11617.4 -420.798 371.081 -433.953 -13560.3 GPRESSURE: 3619700 1106.36 -39.2048 164.791 -260.578 670.363 -94.7897 180.515 -24.9995 -1070.83 PRESSAVG: 3619700 710.841 -203.746 92.7744 -203.746 575.587 -16.6204 104.862 -34.0884 -1282.04 GPRESSAVG: 3619700 713.832 -194.259 75.0671 -213.325 562.763 -16.7441 112.072 -18.4005 -1281.36 ENERGY: 3619700 6441.2279 12317.0337 4932.2542 244.8567 -113421.0404 1386.6756 1.4248 0.0000 35326.6072 -52770.9604 309.5098 -88097.5676 -52588.9417 309.6941 -12217.0685 235.2976 456669.4501 1.4633 -1.5898 SMD 3619800 -17.1986 -8.98465 -29.198 0 0 -112.696 PRESSURE: 3619800 -11585.5 -415.776 269.26 -415.776 -12036.3 -509.455 287.281 -521.449 -14093.5 GPRESSURE: 3619800 777.025 8.36302 58.049 -194.883 198.224 -157.145 312.482 -445.246 -1675.5 PRESSAVG: 3619800 761.156 -118.208 127.656 -118.208 586.947 -180.679 140.153 -193.82 -1248.35 GPRESSAVG: 3619800 753.672 -133.359 138.009 -124.96 581.868 -175.877 136.428 -200.98 -1244.67 ENERGY: 3619800 6483.2863 12356.0541 4918.7479 248.8122 -113150.2456 1110.8154 1.6849 0.0000 35214.2577 -52816.5871 308.5254 -88030.8448 -52629.0941 310.5435 -12571.7651 -233.4156 457174.4989 33.2515 30.2891 SMD 3619900 -17.6237 -8.92377 -29.5429 0 0 -88.801 PRESSURE: 3619900 -10455.4 -598.627 159.921 -598.627 -11189.9 -85.3118 174.957 -101.794 -13525.4 GPRESSURE: 3619900 1424.84 -23.954 -44.4313 -201.654 1030.92 63.2157 -73.8007 194.124 -1172.11 PRESSAVG: 3619900 823.076 -195.168 65.6926 -195.168 489.052 -115.046 77.5206 -131.248 -1353.41 GPRESSAVG: 3619900 817.074 -190.255 68.3899 -181.982 496.641 -119.622 83.044 -139.68 -1360.81 ENERGY: 3619900 6393.6586 12275.5437 4934.0371 243.7955 -113269.6739 1249.3362 1.4076 0.0000 35319.4670 -52852.4282 309.4472 -88171.8952 -52668.5431 309.6477 -11723.5673 427.8825 456236.4989 -13.7591 -15.6995 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3620000 -17.7691 -9.16305 -29.5767 0 0 -86.5214 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3620000 -11454.9 -214.403 545.372 -214.403 -12015.9 -465.766 572.481 -466.131 -13746 GPRESSURE: 3620000 546.815 81.7525 184.085 -26.1562 238.212 -280.714 130.024 -356.861 -1849.64 PRESSAVG: 3620000 710.997 -150.426 42.2639 -150.426 535.23 -3.52628 60.7615 -13.6592 -1143.32 GPRESSAVG: 3620000 711.772 -150.128 45.3066 -162.238 538.237 -3.72117 52.1768 -8.36712 -1145.7 TIMING: 3620000 CPU: 84257, 0.0232874/step Wall: 84257, 0.0232874/step, 15.3955 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620000 6421.8015 12249.9774 5011.5864 234.6078 -113269.3550 1178.2985 1.5432 0.0000 35271.5614 -52899.9788 309.0275 -88171.5402 -52705.2012 309.8236 -12405.6193 -354.8695 456870.3741 34.3020 34.7699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3620000 WRITING COORDINATES TO DCD FILE AT STEP 3620000 WRITING COORDINATES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART VELOCITIES SMD 3620100 -17.5953 -9.59824 -29.4898 0 0 -92.6277 PRESSURE: 3620100 -11673.8 -364.671 -128.389 -364.671 -11139 -85.1583 -88.7484 -83.7678 -13596.6 GPRESSURE: 3620100 765.512 -175.541 -87.7006 -231.372 820.76 13.038 -189.001 -178.422 -1387.17 PRESSAVG: 3620100 707.169 -195.997 -72.1547 -195.997 495.933 -111.83 -39.8445 -113.405 -1337.47 GPRESSAVG: 3620100 718.578 -196.457 -87.0066 -195.159 498.87 -111.664 -27.3323 -127.236 -1344 ENERGY: 3620100 6278.2756 12391.2506 5056.2061 250.8997 -113602.1399 1427.5174 2.5380 0.0000 35266.4935 -52928.9590 308.9831 -88195.4525 -52743.5799 309.6201 -12136.4570 66.3662 455571.2404 -44.7895 -42.1841 SMD 3620200 -17.2489 -9.7837 -29.8238 0 0 -69.4904 PRESSURE: 3620200 -10895.2 -418.727 -245.444 -418.727 -10687.7 -132.95 -216.073 -149.381 -13068.4 GPRESSURE: 3620200 1258.43 -247.348 -84.1486 -122.709 946.704 14.3637 16.9486 -70.5587 -1084.45 PRESSAVG: 3620200 762.541 -177.086 -33.3386 -177.086 589.23 -45.5676 -1.4889 -55.5809 -1349.39 GPRESSAVG: 3620200 756.266 -183.73 -21.9725 -174.793 584.647 -50.8118 -8.02164 -47.7724 -1333.06 ENERGY: 3620200 6312.9935 12239.4789 5018.9105 225.3637 -113287.2297 1246.2267 2.5969 0.0000 35245.7644 -52995.8951 308.8015 -88241.6596 -52805.1341 309.1674 -11550.4268 373.5616 455447.0667 0.7931 2.6166 LDB: ============= START OF LOAD BALANCING ============== 84306.1 LDB: ============== END OF LOAD BALANCING =============== 84306.1 SMD 3620300 -17.3597 -9.86338 -29.9466 0 0 -61.0273 PRESSURE: 3620300 -11626.9 -268.067 50.549 -268.067 -11763.2 -131.533 82.1602 -135.519 -13493.5 GPRESSURE: 3620300 1175.32 74.4216 140.076 -137.144 577.157 15.9779 40.9121 -89.0827 -1209.84 PRESSAVG: 3620300 730.163 -93.7429 -54.6832 -93.7429 476.45 -120.232 -26.6415 -128.915 -1156.88 GPRESSAVG: 3620300 732.645 -75.9839 -54.3685 -99.3002 487.354 -116.381 -19.5409 -125.306 -1153.74 ENERGY: 3620300 6364.1083 12387.6630 5024.9826 243.8074 -113487.6773 1288.8415 2.2129 0.0000 35253.2673 -52922.7943 308.8672 -88176.0616 -52740.4388 309.5761 -12294.5461 180.8797 455196.5171 16.5777 22.0875 LDB: ============= START OF LOAD BALANCING ============== 84308.4 LDB: TIME 84308.4 LOAD: AVG 1.5471 MAX 1.6061 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26449 LDB: TIME 84308.4 LOAD: AVG 1.5471 MAX 1.6061 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26449 LDB: ============== END OF LOAD BALANCING =============== 84308.4 SMD 3620400 -18.1001 -9.85567 -30.0999 0 0 -50.4497 PRESSURE: 3620400 -11383.6 -113.427 -302.772 -113.427 -11808.3 106.56 -276.589 114.037 -13881 GPRESSURE: 3620400 895.903 -1.47822 -112.577 -47.7338 653.507 67.0308 -185.56 142.408 -1673.6 PRESSAVG: 3620400 709.074 -62.9745 8.76371 -62.9745 568.542 -21.669 40.3288 -16.6745 -1269.88 GPRESSAVG: 3620400 707.708 -76.9635 15.6529 -56.7655 567.047 -24.1964 26.9194 -1.59787 -1270.46 ENERGY: 3620400 6326.4488 12295.5287 5018.0672 244.8528 -113311.1325 1042.4569 2.9711 0.0000 35522.0096 -52858.7975 311.2218 -88380.8071 -52672.5437 310.1295 -12357.6314 -41.3963 455764.0267 2.5788 1.4325 SMD 3620500 -18.7188 -9.76555 -30.1406 0 0 -47.6916 PRESSURE: 3620500 -11729.9 -41.2657 -73.3091 -41.2657 -11866.8 70.2363 -44.9756 69.1451 -13687.7 GPRESSURE: 3620500 595.64 95.8167 20.835 -18.4839 336.461 232.921 -76.1761 -42.7071 -1348.12 PRESSAVG: 3620500 801.324 28.1265 -32.9728 28.1265 576.822 -26.5673 -7.15242 -23.668 -1298.36 GPRESSAVG: 3620500 794.701 19.5252 -47.8993 27.5768 571.054 -21.0464 0.888137 -46.6403 -1313.82 ENERGY: 3620500 6292.0554 12346.7920 4993.0638 244.8025 -112873.6733 984.0951 2.9662 0.0000 35093.1482 -52916.7501 307.4643 -88009.8983 -52723.2932 309.6067 -12428.1146 -138.6718 455859.6533 26.5939 17.3126 SMD 3620600 -18.2154 -9.80192 -29.6737 0 0 -80.199 PRESSURE: 3620600 -11664.1 -50.3778 203.123 -50.3778 -12140.6 -356.749 234.201 -352.364 -13446.5 GPRESSURE: 3620600 875.558 -179.132 118.512 -280.583 324.861 -303.796 -101.941 -339.665 -1388.43 PRESSAVG: 3620600 835.343 4.1961 -24.2874 4.1961 517.678 -123.137 0.193986 -121.722 -1414.75 GPRESSAVG: 3620600 843.867 9.21346 -22.9151 0.876074 520.349 -129.4 -10.8622 -121.582 -1408.42 ENERGY: 3620600 6386.6054 12341.3005 5015.3184 240.4848 -113217.3821 1141.2414 3.2520 0.0000 35283.1665 -52806.0131 309.1292 -88089.1796 -52617.2098 309.3286 -12417.0613 -62.6704 455971.5909 -20.5752 -14.7346 SMD 3620700 -17.2447 -9.58526 -29.586 0 0 -86.361 PRESSURE: 3620700 -11293.1 -193.858 245.395 -193.858 -11905.9 -76.208 267.39 -73.8222 -13634.9 GPRESSURE: 3620700 540.051 -178.807 184.978 -208.4 370.86 -6.47306 258.144 -22.1095 -1749.83 PRESSAVG: 3620700 747.124 -4.83081 94.5033 -4.83081 521.192 -55.2467 119.111 -50.497 -1230.19 GPRESSAVG: 3620700 745.777 -10.4876 104.878 -0.791361 517.59 -47.4262 123.049 -40.2179 -1232.75 ENERGY: 3620700 6499.1873 12295.0398 4965.5778 266.3595 -113068.4932 1017.4762 2.2934 0.0000 35260.6710 -52761.8883 308.9321 -88022.5593 -52583.0559 309.8411 -12277.9638 -279.6411 456511.6157 12.7101 10.2071 SMD 3620800 -17.0545 -9.46423 -29.6219 0 0 -83.9357 PRESSURE: 3620800 -11614.3 122.428 -118.184 122.428 -12075.3 107.94 -101.966 106.924 -13646.7 GPRESSURE: 3620800 430.404 -46.0981 -203.268 -270.724 247.236 29.087 -211.61 50.4082 -1573.33 PRESSAVG: 3620800 857.651 27.293 40.2097 27.293 439.773 -2.97537 60.167 -1.24597 -1392.65 GPRESSAVG: 3620800 854.183 40.2426 41.4043 31.4912 445.453 -0.106241 54.6607 -1.01541 -1391.2 ENERGY: 3620800 6475.6282 12164.6938 5000.4888 245.3302 -113251.9127 1111.9260 2.1654 0.0000 35449.1132 -52802.5671 310.5831 -88251.6802 -52615.2945 310.1647 -12445.4086 -298.5632 455746.6447 -31.7421 -30.5211 SMD 3620900 -17.7345 -9.54937 -30.2503 0 0 -40.3432 PRESSURE: 3620900 -11835.6 261.953 239.663 261.953 -11389.3 190.237 249.973 200.779 -13742.2 GPRESSURE: 3620900 386.844 23.6606 62.7819 -5.63658 572.147 108.768 -10.529 -52.3684 -1614.45 PRESSAVG: 3620900 814.415 12.3146 146.434 12.3146 552.287 3.90793 165.44 6.83187 -1333.67 GPRESSAVG: 3620900 814.068 19.8891 134.556 11.6459 544.87 -3.17365 170.788 10.7004 -1321.83 ENERGY: 3620900 6393.9771 12240.7944 5024.9228 258.5166 -113011.6360 921.3318 2.4572 0.0000 35324.5971 -52845.0390 309.4922 -88169.6361 -52655.4116 309.5885 -12322.3643 -218.4862 455980.6044 11.0094 12.3685 SMD 3621000 -17.7592 -9.60967 -30.3555 0 0 -33.1092 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3621000 -11490.8 26.9715 218.485 26.9715 -11126.2 443.322 220.196 449.906 -13452.5 GPRESSURE: 3621000 788.98 -82.8777 408.318 -101.127 686.554 332.503 278.068 99.9158 -1325.18 PRESSAVG: 3621000 753.028 -22.7064 84.7 -22.7064 526.591 144.529 87.1252 154.737 -1320.51 GPRESSAVG: 3621000 752.294 -31.8453 93.4779 -26.2957 531.096 141.295 87.6422 141.546 -1333.49 TIMING: 3621000 CPU: 84280.4, 0.0233651/step Wall: 84280.4, 0.0233651/step, 15.4404 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3621000 6406.5462 12453.6304 4970.6144 245.9859 -113188.3249 962.5676 4.7443 0.0000 35350.6440 -52793.5921 309.7204 -88144.2361 -52610.0010 309.7872 -12023.1775 50.1173 455598.1294 -13.6296 -16.6998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3621000 WRITING COORDINATES TO DCD FILE AT STEP 3621000 WRITING COORDINATES TO RESTART FILE AT STEP 3621000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3621000 FINISHED WRITING RESTART VELOCITIES SMD 3621100 -17.2761 -9.47706 -30.045 0 0 -54.7489 PRESSURE: 3621100 -11049.4 -209.875 41.1809 -209.875 -11679.4 -22.289 40.5252 -15.1974 -13798.3 GPRESSURE: 3621100 909.921 10.7293 101.387 -32.4438 436.788 32.1871 -14.4262 -154.223 -1440.05 PRESSAVG: 3621100 791.762 -51.1887 134.402 -51.1887 606.933 70.8039 139.259 73.8869 -1344.16 GPRESSAVG: 3621100 798.788 -54.4037 135.519 -42.9973 606.568 67.0536 139.296 75.8813 -1342.97 ENERGY: 3621100 6412.7792 12249.9403 4947.6589 251.9403 -113050.3031 1004.3251 3.0547 0.0000 35372.0603 -52808.5444 309.9080 -88180.6047 -52621.2676 310.1760 -12175.7053 -31.1135 455764.2073 18.1773 20.7949 SMD 3621200 -17.1255 -9.38971 -29.8786 0 0 -66.3778 PRESSURE: 3621200 -11367.5 -161.433 41.774 -161.433 -10961.6 -13.3503 47.7715 -7.42699 -13758.2 GPRESSURE: 3621200 785.571 -19.8445 56.0391 15.5259 699.445 -203.241 34.0034 -87.2363 -1292.96 PRESSAVG: 3621200 705.901 12.2873 73.5415 12.2873 730.481 -30.8257 76.95 -24.4134 -1448.51 GPRESSAVG: 3621200 705.262 14.1076 77.5571 5.30878 726.03 -31.8709 77.1482 -28.0992 -1442.46 ENERGY: 3621200 6404.8168 12378.0167 4959.5035 277.0276 -113217.1993 1146.5376 4.9621 0.0000 35232.8728 -52813.4623 308.6885 -88046.3350 -52630.8010 309.9224 -12029.0802 64.0202 456018.7111 -4.0428 -3.7224 SMD 3621300 -17.3057 -9.38746 -29.9502 0 0 -61.4771 PRESSURE: 3621300 -11471.4 -145.364 173.088 -145.364 -11974.2 -230.804 171.57 -229.47 -14004.1 GPRESSURE: 3621300 602.933 -265.873 102.089 -210.568 17.1597 -253.801 82.7674 -199.514 -1633.4 PRESSAVG: 3621300 799.227 1.18453 167.572 1.18453 598.538 -155.628 167.776 -150.385 -1409.11 GPRESSAVG: 3621300 801.178 -0.950754 153.764 -13.0723 608.627 -153.001 175.732 -146.514 -1413.3 ENERGY: 3621300 6419.9138 12271.5493 5014.3503 253.6586 -112815.6012 750.2192 1.9794 0.0000 35283.7191 -52820.2115 309.1340 -88103.9307 -52632.1417 309.1116 -12483.2465 -337.7675 455891.1205 -3.7834 -1.1650 SMD 3621400 -17.1598 -8.91208 -29.9752 0 0 -59.8084 PRESSURE: 3621400 -11349.8 -90.2042 260.812 -90.2042 -11605.4 -216.185 262.525 -203.76 -13913.3 GPRESSURE: 3621400 743.98 -36.5864 173.72 -23.9941 586.049 -165.47 477.153 -264.525 -1625.39 PRESSAVG: 3621400 805.118 -49.9517 110.646 -49.9517 561.233 -128.839 107.881 -122.761 -1355.87 GPRESSAVG: 3621400 805.153 -41.6116 123.866 -42.7824 563.685 -123.204 102.397 -119.813 -1356.17 ENERGY: 3621400 6434.4543 12351.8662 5026.9749 252.4989 -112908.4215 813.4205 1.6790 0.0000 35151.5168 -52876.0111 307.9757 -88027.5279 -52691.4781 309.5490 -12289.4916 -98.4547 455737.1726 3.4927 4.2237 SMD 3621500 -17.5007 -9.04993 -29.7752 0 0 -73.7695 PRESSURE: 3621500 -11128.6 97.2983 -11.0185 97.2983 -11657.5 -60.4182 -7.13965 -41.869 -13773.4 GPRESSURE: 3621500 1242.62 -171.256 41.8111 24.2304 858.96 114.153 -29.2464 55.9036 -951.247 PRESSAVG: 3621500 765.765 8.75245 75.6719 8.75245 546.131 -47.3318 76.6341 -30.355 -1419.41 GPRESSAVG: 3621500 756.393 -3.16035 76.955 15.4215 541.247 -45.3959 76.0022 -23.5461 -1405.07 ENERGY: 3621500 6474.1299 12194.6559 4979.0332 268.7157 -113345.5120 1151.0688 1.6032 0.0000 35435.1822 -52841.1230 310.4610 -88276.3052 -52654.9102 309.3252 -12186.5061 383.4427 453615.0446 -35.8384 -35.8106 SMD 3621600 -17.9413 -8.83285 -29.9103 0 0 -64.4535 PRESSURE: 3621600 -11366.5 -80.8577 182.416 -80.8577 -11566.2 -141.628 192.318 -130.759 -14228 GPRESSURE: 3621600 664.805 -54.0381 69.8871 47.7756 377.386 -69.6293 136.122 103.435 -1793.38 PRESSAVG: 3621600 838.983 -32.7901 126.054 -32.7901 526.317 -68.5251 134.735 -53.8616 -1282.35 GPRESSAVG: 3621600 843.359 -24.7272 116.1 -26.2208 520.27 -67.6927 125.952 -58.554 -1293.67 ENERGY: 3621600 6542.6983 12240.9891 5043.1846 237.3991 -112990.1596 961.2188 1.8289 0.0000 35168.8659 -52793.9749 308.1277 -87962.8408 -52612.2157 309.6502 -12386.9152 -250.3976 455913.4696 27.6490 23.3212 SMD 3621700 -17.4109 -9.32157 -30.1974 0 0 -44.5788 PRESSURE: 3621700 -11490.5 13.5864 139.302 13.5864 -11263.4 -335.446 147.531 -319.886 -13854 GPRESSURE: 3621700 639.402 -128.982 102.147 167.017 654.529 -115.973 140.809 -172.502 -1593.64 PRESSAVG: 3621700 815.215 40.3328 77.0427 40.3328 496.201 -78.8418 80.8418 -64.274 -1335.05 GPRESSAVG: 3621700 808.604 38.6884 71.1525 24.3965 500.622 -90.0841 87.6871 -56.8902 -1335.1 ENERGY: 3621700 6420.3764 12234.8500 4981.2509 270.7413 -113133.4644 1150.7421 2.3820 0.0000 35381.5706 -52691.5511 309.9913 -88073.1217 -52500.3879 309.8288 -12202.6467 -99.9043 456077.9977 -7.8767 -8.6232 SMD 3621800 -17.5002 -9.16525 -30.5401 0 0 -20.8346 PRESSURE: 3621800 -11165.9 -316.805 69.0556 -316.805 -11063.6 -283.001 70.7323 -266.626 -13493.2 GPRESSURE: 3621800 965.174 -239.436 80.5972 4.22787 620.149 -173.445 -1.41262 -90.0163 -1344.65 PRESSAVG: 3621800 871.163 -86.5856 54.9956 -86.5856 467.314 -82.7957 59.4957 -66.8848 -1322.34 GPRESSAVG: 3621800 879.744 -86.2846 57.8847 -82.3278 463.823 -75.781 59.6363 -76.1904 -1326.44 ENERGY: 3621800 6422.8417 12355.1006 4993.3804 254.4393 -113301.0496 1352.5838 2.3616 0.0000 35249.9550 -52670.3873 308.8382 -87920.3423 -52471.3734 309.9726 -11907.5410 80.2253 456150.9348 5.3786 5.7102 SMD 3621900 -17.6931 -8.93756 -30.4465 0 0 -27.4117 PRESSURE: 3621900 -11334 66.5048 205.063 66.5048 -11623.6 -146.461 217.207 -127.849 -13556 GPRESSURE: 3621900 955.967 -37.4204 138.382 100.175 404.271 -130.227 162.442 -126.79 -1406.55 PRESSAVG: 3621900 873.834 -25.9371 -4.61985 -25.9371 457.001 -32.4517 -1.21093 -18.0396 -1314.53 GPRESSAVG: 3621900 877.636 -13.6589 10.1896 -32.8417 465.27 -44.9317 10.9047 -6.46098 -1317.39 ENERGY: 3621900 6542.3130 12422.5575 4985.0361 242.4919 -112954.5703 996.4222 2.0889 0.0000 35035.9412 -52727.7197 306.9631 -87763.6609 -52550.5645 310.0859 -12171.2166 -15.4388 456769.4666 5.4343 8.5066 SMD 3622000 -17.5968 -8.96359 -29.7958 0 0 -72.687 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3622000 -10898.8 -79.9206 169.386 -79.9206 -11407.3 253.557 177.031 260.813 -13001.1 GPRESSURE: 3622000 1246.3 -268.537 263.561 -273.374 664.747 195.317 192.426 8.22748 -798.515 PRESSAVG: 3622000 877.022 52.899 72.4153 52.899 516.045 -62.0416 81.6144 -49.8952 -1378.81 GPRESSAVG: 3622000 878.061 23.5726 63.1277 68.8981 512.464 -55.7116 72.4114 -60.9421 -1369.06 TIMING: 3622000 CPU: 84303.6, 0.0232616/step Wall: 84303.6, 0.0232616/step, 15.3656 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3622000 6424.2220 12200.5268 5058.4205 254.1390 -113271.0320 1190.2071 1.6868 0.0000 35363.4755 -52778.3544 309.8328 -88141.8299 -52596.3968 309.5715 -11769.0766 370.8451 455933.8757 4.7518 7.1560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3622000 WRITING COORDINATES TO DCD FILE AT STEP 3622000 WRITING COORDINATES TO RESTART FILE AT STEP 3622000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3622000 FINISHED WRITING RESTART VELOCITIES SMD 3622100 -17.6378 -8.99408 -29.5905 0 0 -87.0196 PRESSURE: 3622100 -11570.1 66.9518 301.162 66.9518 -11421.3 140.727 300.993 144.983 -13944.5 GPRESSURE: 3622100 795.563 -166.856 254.877 -41.0023 652.661 181.274 179.621 144.045 -1704.88 PRESSAVG: 3622100 763.962 -47.0259 72.2124 -47.0259 594.384 89.4751 82.7174 95.3273 -1284.51 GPRESSAVG: 3622100 764.831 -33.4604 69.7115 -50.66 595.955 99.2054 77.4156 88.3692 -1293.97 ENERGY: 3622100 6386.1346 12230.1562 4985.3994 263.7745 -113098.2862 1174.4138 2.2717 0.0000 35345.4226 -52710.7134 309.6746 -88056.1360 -52519.6233 309.0509 -12311.9911 -85.5538 455805.7236 24.6123 22.2709 SMD 3622200 -17.2677 -8.84712 -29.9665 0 0 -60.9677 PRESSURE: 3622200 -11462.8 273.423 75.3381 273.423 -11515.3 115.799 66.1083 116.778 -12999.5 GPRESSURE: 3622200 923.896 106.227 -100.693 2.01267 731.235 98.0451 26.7406 -13.3752 -765.542 PRESSAVG: 3622200 781.05 -30.7521 107.238 -30.7521 449.482 2.95882 106.036 6.58959 -1219.45 GPRESSAVG: 3622200 777.289 -29.105 105.558 -24.4341 446.684 1.98806 104.615 27.8247 -1217.94 ENERGY: 3622200 6554.8362 12274.2090 4994.6464 255.4681 -113140.5889 1212.4203 2.8287 0.0000 35122.7015 -52723.4788 307.7233 -87846.1803 -52533.3391 309.7100 -11992.5383 296.5294 455619.6282 3.6942 2.0104 SMD 3622300 -17.0316 -8.90096 -30.2066 0 0 -44.3548 PRESSURE: 3622300 -11066.7 108.754 327.343 108.754 -11521.1 -105.905 323.72 -103.52 -13193.8 GPRESSURE: 3622300 1075.24 69.118 133.988 141.617 486.174 40.3583 -8.54113 38.2916 -1011.45 PRESSAVG: 3622300 835.89 -15.9714 83.0492 -15.9714 495.027 69.058 74.6581 71.4609 -1180.42 GPRESSAVG: 3622300 828.863 -16.7837 83.0783 -10.4981 491.409 67.7228 76.3679 57.158 -1174.56 ENERGY: 3622300 6489.2322 12321.5767 5007.2249 266.3871 -113619.1282 1426.8335 2.1154 0.0000 35315.1757 -52790.5827 309.4096 -88105.7584 -52606.4637 309.7029 -11927.1756 183.3200 455753.3238 50.1671 48.5699 SMD 3622400 -17.0037 -8.79441 -30.295 0 0 -38.2832 PRESSURE: 3622400 -11921 -362.228 113.087 -362.228 -11666.3 -161.473 104.088 -154.134 -13487.8 GPRESSURE: 3622400 349.143 -383.456 119.372 -295.611 392.139 -234.484 64.7609 -127.278 -1490.2 PRESSAVG: 3622400 710.606 -50.2263 37.3008 -50.2263 458.795 118.388 31.1365 121.899 -1238.68 GPRESSAVG: 3622400 715.323 -45.7363 40.3785 -65.242 464.448 113.194 32.2392 129.476 -1242.5 ENERGY: 3622400 6461.0177 12340.7350 4966.9925 255.7511 -113159.0240 990.5364 1.3982 0.0000 35264.4619 -52878.1310 308.9653 -88142.5930 -52683.2332 309.4011 -12358.3637 -249.6392 456256.8610 -23.0946 -20.9083 SMD 3622500 -16.9913 -9.04661 -30.3318 0 0 -35.7983 PRESSURE: 3622500 -11713.4 -401.026 -64.851 -401.026 -11468.6 3.26256 -63.7891 11.6867 -13969.2 GPRESSURE: 3622500 414.935 26.652 68.5869 -218.661 427.161 4.8852 -92.9075 16.0892 -1596.24 PRESSAVG: 3622500 743.99 -114.124 63.2093 -114.124 597.86 18.1347 58.9654 25.6559 -1381.8 GPRESSAVG: 3622500 745.834 -108.036 71.8157 -106.093 599.226 13.0099 65.0577 21.999 -1378.41 ENERGY: 3622500 6454.9173 12276.4475 4959.4807 250.8460 -113383.7990 1153.0169 3.3837 0.0000 35339.1861 -52946.5208 309.6200 -88285.7070 -52759.4048 309.8414 -12383.7403 -251.3819 455379.3697 -13.3154 -11.1163 SMD 3622600 -17.0856 -9.84223 -30.0726 0 0 -53.8725 PRESSURE: 3622600 -11191.4 49.8903 341.411 49.8903 -11064.3 263.358 353.678 267.451 -12813.4 GPRESSURE: 3622600 964.761 170.564 378.287 -152.64 983.657 144.377 81.1452 310.205 -643.392 PRESSAVG: 3622600 818.956 -54.9727 21.2651 -54.9727 522.632 99.4516 27.7684 108.797 -1354.55 GPRESSAVG: 3622600 810.698 -56.534 13.8492 -59.7879 522.517 111.239 33.1935 108.296 -1344.22 ENERGY: 3622600 6361.1057 12391.4154 5030.5294 245.6906 -113508.4013 1260.2642 2.5351 0.0000 35354.3626 -52862.4984 309.7529 -88216.8610 -52666.1331 310.1246 -11689.7077 435.0085 455481.0932 -4.3208 -3.6695 SMD 3622700 -16.7881 -9.84581 -29.9494 0 0 -62.5042 PRESSURE: 3622700 -11957.4 -8.66093 276.352 -8.66093 -11771.6 -122.315 279.655 -127.457 -13322.9 GPRESSURE: 3622700 505.399 -15.0439 208.638 -141.07 229.253 -61.1101 402.834 -85.0845 -1254.28 PRESSAVG: 3622700 741.429 17.1778 135.489 17.1778 544.014 15.3287 144.727 17.151 -1258.43 GPRESSAVG: 3622700 755.43 9.9975 133.805 20.4046 540.075 4.70797 139.809 14.1916 -1269.82 ENERGY: 3622700 6512.6308 12355.8207 4978.3965 239.9399 -113621.8354 1354.4669 3.1129 0.0000 35256.1398 -52921.3279 308.8924 -88177.4677 -52733.6809 309.9104 -12350.6144 -173.2080 455486.8010 9.0057 8.5608 SMD 3622800 -16.9599 -9.1473 -30.5306 0 0 -22.1939 PRESSURE: 3622800 -11908.1 183.066 -48.743 183.066 -11365.5 -16.1247 -39.9729 -26.8583 -13510.6 GPRESSURE: 3622800 581.089 207.766 -40.4377 -21.1308 725.288 -121.68 -61.7683 -85.2584 -1327 PRESSAVG: 3622800 661.677 -31.0634 112.133 -31.0634 596.234 -27.1096 120.851 -36.0838 -1227.14 GPRESSAVG: 3622800 653.263 -30.9016 110.606 -38.0741 602.862 -30.9756 111.875 -27.6486 -1228.33 ENERGY: 3622800 6447.9166 12266.3094 4969.7090 237.7708 -113647.2282 1394.5728 3.0829 0.0000 35447.0976 -52880.7691 310.5654 -88327.8667 -52695.9154 310.5235 -12261.3939 -6.8759 455564.9042 10.2567 9.2650 SMD 3622900 -17.4205 -8.9782 -30.3804 0 0 -32.6967 PRESSURE: 3622900 -11542.2 -187.536 215.002 -187.536 -11807.2 -226.803 230.417 -238.93 -13443.6 GPRESSURE: 3622900 788.683 28.7062 152.538 -175.929 522.468 -21.4005 219.192 -89.6779 -1414.03 PRESSAVG: 3622900 746.398 -98.4955 85.3076 -98.4955 515.659 -42.1505 99.5563 -50.2168 -1231.48 GPRESSAVG: 3622900 745.905 -84.916 88.9807 -97.8682 514.338 -35.3057 96.4421 -61.5844 -1231.72 ENERGY: 3622900 6471.1249 12231.7486 5022.1176 254.1611 -113245.5419 1236.7940 1.5504 0.0000 35225.4788 -52802.5665 308.6237 -88028.0453 -52617.7688 309.9483 -12264.3280 -34.2923 456838.4978 10.1911 9.5095 SMD 3623000 -17.5034 -9.06276 -30.3816 0 0 -32.6828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3623000 -11189.6 146.821 -129.062 146.821 -11729.9 -127.389 -119.794 -133.573 -13298.3 GPRESSURE: 3623000 1154.35 15.7413 -114.151 11.9437 966.076 -56.9818 98.5848 -233.597 -1058.64 PRESSAVG: 3623000 695.671 -44.3137 43.1463 -44.3137 606.004 -62.9404 57.7622 -72.6086 -1402.59 GPRESSAVG: 3623000 693.2 -64.4217 40.9699 -38.5498 599.437 -67.0116 79.182 -61.8421 -1395.52 TIMING: 3623000 CPU: 84326.8, 0.0232076/step Wall: 84326.8, 0.0232076/step, 15.3234 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3623000 6401.7960 12272.8821 4958.7073 247.3054 -113514.5074 1571.8484 1.6931 0.0000 35363.4873 -52696.7878 309.8329 -88060.2751 -52510.0827 309.4079 -12072.5878 353.9297 455510.4057 -33.6385 -34.2929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3623000 WRITING COORDINATES TO DCD FILE AT STEP 3623000 WRITING COORDINATES TO RESTART FILE AT STEP 3623000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3623000 FINISHED WRITING RESTART VELOCITIES SMD 3623100 -17.7171 -9.075 -30.4587 0 0 -27.3942 PRESSURE: 3623100 -11030.2 -340.203 166.491 -340.203 -11179.3 224.545 196.367 218.893 -12958 GPRESSURE: 3623100 1147.13 -91.6962 227.922 -130.152 985.131 128.501 104.482 -23.9084 -657.626 PRESSAVG: 3623100 625.252 -43.9541 18.3459 -43.9541 617.027 -27.776 40.6661 -30.9339 -1271.3 GPRESSAVG: 3623100 624.793 -38.2409 18.1963 -45.0167 619.659 -29.4374 26.0278 -39.1939 -1272.27 ENERGY: 3623100 6401.7253 12318.0063 4998.3850 251.3259 -113542.1114 1548.8529 1.7288 0.0000 35312.6490 -52709.4381 309.3875 -88022.0872 -52528.1752 309.7565 -11722.4959 491.5461 456400.9731 -9.6742 -9.2731 SMD 3623200 -18.0797 -9.1739 -29.8287 0 0 -71.2377 PRESSURE: 3623200 -11591.7 -602.432 301.567 -602.432 -11673.8 -54.0826 332.814 -48.0948 -13599.9 GPRESSURE: 3623200 651.444 -295.904 117.015 -389.124 622.899 120.684 311.778 -91.9442 -1165.98 PRESSAVG: 3623200 563.556 -66.1606 121.963 -66.1606 669.197 -81.8692 148.837 -80.4396 -1187.44 GPRESSAVG: 3623200 564.399 -63.2475 116.956 -66.7532 667.602 -74.954 156.492 -79.8241 -1187.03 ENERGY: 3623200 6378.9272 12266.5442 5021.3957 240.6454 -113601.5264 1423.9229 1.9351 0.0000 35462.7743 -52805.3817 310.7028 -88268.1560 -52611.0085 310.8367 -12288.4816 36.1216 455485.2914 15.1055 14.9919 SMD 3623300 -18.3763 -9.26828 -29.8928 0 0 -66.8494 PRESSURE: 3623300 -11832.1 -154.222 91.7209 -154.222 -11926.4 250.854 120.876 269.2 -13819.4 GPRESSURE: 3623300 226.045 172.682 273.562 163.527 392.827 212.438 16.7184 372.646 -1616.37 PRESSAVG: 3623300 671.901 -113.56 139.433 -113.56 694.423 -46.3915 167.371 -32.7156 -1294 GPRESSAVG: 3623300 677.062 -114.053 144.067 -108.212 690.939 -44.9181 165.653 -32.1322 -1297.14 ENERGY: 3623300 6430.4783 12376.0814 4962.2113 232.9906 -113609.1122 1316.9528 3.1910 0.0000 35393.7268 -52893.4800 310.0978 -88287.2068 -52711.4247 310.7857 -12525.9654 -332.4982 456731.5170 24.1079 23.6212 SMD 3623400 -18.1521 -8.40718 -29.7448 0 0 -77.2025 PRESSURE: 3623400 -10124.3 -395.797 224.167 -395.797 -10704.6 50.4196 256.267 60.7433 -12906.6 GPRESSURE: 3623400 1557.16 -147.294 195.18 -264.495 1431.63 19.8962 167.916 -44.2403 -593.87 PRESSAVG: 3623400 708.529 -88.8306 87.3302 -88.8306 701.498 -13.5695 118.084 -0.345348 -1366.01 GPRESSAVG: 3623400 713.004 -78.5235 83.7953 -98.3889 708.811 -18.0409 115.139 3.4927 -1376.34 ENERGY: 3623400 6322.9444 12300.3106 5010.3009 245.8578 -113831.7690 1638.8484 3.7500 0.0000 35322.6641 -52987.0928 309.4752 -88309.7569 -52803.9217 309.9318 -11245.1988 798.3082 456265.9346 14.6730 15.1585 SMD 3623500 -18.1595 -8.57477 -29.6608 0 0 -83.1105 PRESSURE: 3623500 -11420.7 28.0975 335.7 28.0975 -11548.3 57.8706 365.985 58.8275 -13802.8 GPRESSURE: 3623500 579.273 61.8627 286.493 115.863 535.773 67.1887 511.439 -5.62538 -1598.35 PRESSAVG: 3623500 699.954 -135.99 66.4964 -135.99 563.682 -43.9912 99.4272 -39.4361 -1331.29 GPRESSAVG: 3623500 696.058 -139.61 67.4898 -140.524 562.599 -46.8193 101.156 -47.1432 -1322.9 ENERGY: 3623500 6319.6310 12384.4181 5033.0814 241.3397 -113552.8150 1296.5045 2.7528 0.0000 35208.3262 -53066.7612 308.4735 -88275.0875 -52881.5723 309.6157 -12257.2298 -161.1005 456939.2065 -22.5495 -21.4147 SMD 3623600 -18.3312 -9.14781 -29.7863 0 0 -74.4576 PRESSURE: 3623600 -11544 -317.296 -0.156479 -317.296 -11023.9 152.966 20.6263 154.024 -13530 GPRESSURE: 3623600 741.648 -93.0419 99.8582 64.2398 1134.08 7.57319 16.3658 77.2439 -1238.42 PRESSAVG: 3623600 724.989 -131.432 172.918 -131.432 664.861 9.15504 200.071 10.7806 -1364.33 GPRESSAVG: 3623600 732.968 -136.313 166.848 -129.866 660.642 14.378 200.883 3.88531 -1362.86 ENERGY: 3623600 6365.6051 12216.7048 5039.0585 236.3524 -113773.3241 1556.0073 2.6198 0.0000 35342.4464 -53014.5297 309.6485 -88356.9761 -52832.7763 309.0084 -12032.6498 212.4365 456419.9162 8.5068 10.2493 SMD 3623700 -18.5807 -9.20857 -29.7431 0 0 -77.5334 PRESSURE: 3623700 -11238.8 -358.023 39.2129 -358.023 -11809.8 -207.435 60.9982 -215.391 -14192.1 GPRESSURE: 3623700 954.198 -265.203 -192.949 -226.502 393.344 -345.628 -68.209 -350.318 -1714.71 PRESSAVG: 3623700 752.019 -118.244 43.8465 -118.244 623.151 -87.7837 61.073 -92.5689 -1329.9 GPRESSAVG: 3623700 746.502 -119.769 46.8605 -103.992 625.431 -83.2557 53.7278 -85.7285 -1330.93 ENERGY: 3623700 6403.3067 12333.9089 4962.9932 245.2120 -113350.1648 1145.7856 3.8091 0.0000 35270.3770 -52984.7725 309.0171 -88255.1495 -52798.0963 309.4789 -12413.5662 -122.3905 455519.0676 15.0901 13.6673 SMD 3623800 -18.4012 -8.89961 -29.7071 0 0 -80.1027 PRESSURE: 3623800 -11135.3 -219.727 282.524 -219.727 -11333.6 -63.0554 319.218 -65.7864 -13702 GPRESSURE: 3623800 1117.64 -119.391 70.0579 -197.361 801.468 -297.415 371.873 -336.922 -1175.6 PRESSAVG: 3623800 653.596 -142.677 69.9047 -142.677 591.561 -31.6769 102.984 -37.0052 -1282.32 GPRESSAVG: 3623800 650.087 -145.692 75.5547 -148.044 593.543 -38.4566 95.7235 -26.7204 -1283.83 ENERGY: 3623800 6433.6394 12338.9052 5039.0556 239.4943 -113438.4087 1273.0920 5.0437 0.0000 35146.3557 -52962.8226 307.9305 -88109.1783 -52779.5863 308.7950 -12056.9710 247.8381 455048.8976 -12.3892 -13.4012 SMD 3623900 -17.9709 -8.70926 -29.5417 0 0 -91.6658 PRESSURE: 3623900 -11390 -685.926 533.584 -685.926 -11243.1 390.372 569.022 387.624 -13507 GPRESSURE: 3623900 856.364 -275.323 367.143 -227.077 784.11 309.192 324.251 142.618 -1119 PRESSAVG: 3623900 636.897 -174.493 46.2344 -174.493 674.13 9.57482 84.1357 8.02956 -1280.04 GPRESSAVG: 3623900 644.456 -175.662 42.9019 -172.588 674.9 14.3966 92.445 -8.77586 -1284.58 ENERGY: 3623900 6507.9225 12271.1676 5088.2598 234.1922 -113237.1953 1176.0059 5.5655 0.0000 34999.2382 -52954.8436 306.6416 -87954.0818 -52776.8246 308.2375 -12046.6956 173.8245 455379.1810 10.3279 11.5908 SMD 3624000 -18.0526 -8.7919 -29.5057 0 0 -94.2366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3624000 -11483.7 -439.66 -15.7907 -439.66 -11664.9 -137.642 18.2271 -147.31 -13523.1 GPRESSURE: 3624000 541.408 -226.757 -84.4652 -313.596 441.496 52.5091 157.269 -171.135 -1305.42 PRESSAVG: 3624000 638.679 -240.938 42.2262 -240.938 562.911 101.553 78.7747 95.6489 -1296.02 GPRESSAVG: 3624000 628.636 -235.057 45.7802 -240.1 556.621 112.615 90.0695 89.2418 -1284.49 TIMING: 3624000 CPU: 84350, 0.0231634/step Wall: 84350, 0.0231634/step, 15.2879 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3624000 6406.8899 12263.4079 5058.0706 257.8708 -113354.5131 1126.3415 4.3076 0.0000 35213.6996 -53023.9253 308.5205 -88237.6249 -52835.8422 308.4892 -12223.9036 -107.5045 456557.9921 -31.4779 -33.0777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3624000 WRITING COORDINATES TO DCD FILE AT STEP 3624000 WRITING COORDINATES TO RESTART FILE AT STEP 3624000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3624000 FINISHED WRITING RESTART VELOCITIES SMD 3624100 -18.159 -9.10207 -29.566 0 0 -90.1127 PRESSURE: 3624100 -11774.8 -199.838 -182.077 -199.838 -11603.6 -194.788 -157.013 -201.241 -13677 GPRESSURE: 3624100 504.032 -196.652 -130.167 -139.975 606.1 -148.916 36.1119 33.8663 -1369.39 PRESSAVG: 3624100 667.358 -196.011 -64.8201 -196.011 612.799 25.5141 -35.4145 17.3663 -1259.9 GPRESSAVG: 3624100 670.805 -189.082 -64.9204 -207.889 615.393 19.5617 -44.4715 38.1542 -1265.27 ENERGY: 3624100 6367.8233 12391.8717 4959.3011 239.4887 -113325.6517 1127.0509 3.2283 0.0000 35258.7951 -52978.0927 308.9156 -88236.8877 -52781.6602 309.0257 -12351.8119 -86.4180 456434.3814 6.7511 6.9761 SMD 3624200 -17.9822 -8.76151 -29.1651 0 0 -118.039 PRESSURE: 3624200 -11911.7 -567.882 -83.0605 -567.882 -11508.1 24.4175 -67.0275 27.458 -13311.2 GPRESSURE: 3624200 147.656 -291.885 -51.6102 -349.901 562.816 189.884 -218.984 41.8729 -1336.37 PRESSAVG: 3624200 561.176 -155.584 24.3678 -155.584 689.343 60.7317 45.1747 62.1463 -1192.58 GPRESSAVG: 3624200 551.5 -159.064 21.9291 -151.527 687.9 51.5569 49.3858 72.2452 -1188.92 ENERGY: 3624200 6444.8282 12285.3145 5065.1689 250.5277 -113380.7292 1060.3626 1.6662 0.0000 35235.7542 -53037.1069 308.7138 -88272.8611 -52851.7597 309.2101 -12243.6913 -208.6331 456609.6307 19.3135 16.8265 LDB: ============= START OF LOAD BALANCING ============== 84399.1 LDB: ============== END OF LOAD BALANCING =============== 84399.1 SMD 3624300 -17.6235 -8.98843 -29.187 0 0 -116.585 PRESSURE: 3624300 -11646.5 -350.642 384.906 -350.642 -11453.7 180.164 401.764 193.447 -13697.6 GPRESSURE: 3624300 453.128 -174.55 185.218 -186.533 807.866 -19.1635 354.785 301.039 -1404.73 PRESSAVG: 3624300 595.636 -172.268 15.7639 -172.268 569.803 29.7755 31.7025 38.773 -1147.25 GPRESSAVG: 3624300 610.254 -170.767 21.2006 -166.6 566.03 30.8641 21.1547 28.789 -1146.99 ENERGY: 3624300 6474.1466 12160.9118 5034.9607 236.4426 -113532.9849 1263.8780 0.9735 0.0000 35402.3088 -52959.3630 310.1730 -88361.6718 -52769.7530 309.6889 -12265.9368 -47.9108 456299.5402 6.0623 9.7645 LDB: ============= START OF LOAD BALANCING ============== 84401.4 LDB: TIME 84401.4 LOAD: AVG 1.54132 MAX 1.5988 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25839 LDB: TIME 84401.4 LOAD: AVG 1.54132 MAX 1.5988 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25839 LDB: ============== END OF LOAD BALANCING =============== 84401.4 SMD 3624400 -18.027 -8.6856 -29.7825 0 0 -75.2798 PRESSURE: 3624400 -11594.7 -108.559 89.1525 -108.559 -11617.3 227.347 108.114 242.189 -13305.3 GPRESSURE: 3624400 618.276 -170.823 -11.4603 51.5125 518.96 136.167 -46.1409 275.252 -948.16 PRESSAVG: 3624400 636.405 -105.762 -30.6662 -105.762 480.156 108.671 -13.1638 122.924 -1136.25 GPRESSAVG: 3624400 631.387 -116.366 -30.8811 -107.943 483.416 109.035 -8.83267 113.917 -1135.14 ENERGY: 3624400 6465.7874 12209.1624 5018.9990 257.5348 -113319.5385 1101.6642 1.5935 0.0000 35259.8941 -53004.9031 308.9253 -88264.7972 -52822.0805 309.2117 -12172.4283 63.0251 456531.1493 -6.5628 -6.7793 SMD 3624500 -18.1587 -8.7594 -29.2716 0 0 -110.845 PRESSURE: 3624500 -11728.7 -230.673 152.719 -230.673 -11614.3 -96.941 157.141 -84.6642 -12792.4 GPRESSURE: 3624500 550.162 -19.3999 8.9633 -88.8124 513.939 -44.984 -97.5533 -54.6037 -779.072 PRESSAVG: 3624500 507.932 -31.1985 96.5584 -31.1985 580.399 35.4961 106.236 49.4273 -1096.76 GPRESSAVG: 3624500 503.833 -27.6714 91.5601 -28.6136 577.411 39.7756 106.578 54.8728 -1098.12 ENERGY: 3624500 6356.7643 12273.1820 5047.3052 268.1988 -113444.8167 1245.3718 0.8995 0.0000 35102.3105 -53150.7845 307.5446 -88253.0950 -52967.5087 309.2455 -12045.1187 95.0098 455610.8612 -2.8100 -5.6248 SMD 3624600 -18.3497 -8.8469 -29.563 0 0 -90.6727 PRESSURE: 3624600 -11833.9 119.161 3.17602 119.161 -11588.7 -323.841 10.06 -311.692 -13147.8 GPRESSURE: 3624600 538.342 265.242 12.7355 250.173 404.754 -225.903 -88.4503 -170.023 -979.657 PRESSAVG: 3624600 548.541 -33.6733 101.384 -33.6733 601.301 -1.10136 105.828 9.43263 -1125.57 GPRESSAVG: 3624600 548.824 -26.4945 108.445 -32.5887 602.015 -4.52507 101.783 10.4605 -1123.54 ENERGY: 3624600 6370.1952 12213.2801 5048.1981 257.5204 -113066.0413 1007.7968 1.4207 0.0000 34969.7543 -53197.8758 306.3832 -88167.6301 -53006.9086 308.3529 -12190.1663 -12.1871 456509.8384 8.0899 9.1010 SMD 3624700 -18.1133 -8.96044 -29.3217 0 0 -107.505 PRESSURE: 3624700 -11675.8 -102.389 227.493 -102.389 -11297.6 -165.622 244.684 -147.398 -13364.6 GPRESSURE: 3624700 541.041 71.4215 242.041 -44.1564 619.431 -138.954 218.717 -181.295 -1249.62 PRESSAVG: 3624700 555.863 -52.0375 200.388 -52.0375 596.969 3.82949 207.804 18.3787 -1118.04 GPRESSAVG: 3624700 560.684 -46.6556 192.751 -55.7885 597.229 1.46824 213.941 21.2189 -1108.28 ENERGY: 3624700 6431.4482 12264.4754 4988.8741 237.2468 -113263.8617 1046.4131 2.1098 0.0000 35131.2485 -53162.0456 307.7982 -88293.2942 -52975.8680 307.8746 -12112.6745 -29.7154 456609.8618 11.5969 16.5434 SMD 3624800 -18.4793 -8.83951 -29.3033 0 0 -108.85 PRESSURE: 3624800 -11783.3 15.867 313.477 15.867 -11658.5 -60.4963 332.127 -51.3293 -13227.3 GPRESSURE: 3624800 553.105 25.6028 180.602 -1.91247 625.616 -102.675 91.0221 -86.7079 -1137.79 PRESSAVG: 3624800 446.96 -98.9122 179.059 -98.9122 547.829 -39.8058 198.886 -25.4483 -1093.66 GPRESSAVG: 3624800 454.609 -112.169 186.567 -94.2592 546.601 -33.3382 190.992 -43.4763 -1107.19 ENERGY: 3624800 6396.0904 12175.6948 4986.2500 250.5749 -113351.4603 1086.2557 1.6786 0.0000 35203.0629 -53251.8530 308.4273 -88454.9159 -53068.3249 307.2570 -12223.0471 13.6443 456639.5439 -32.9568 -35.3268 SMD 3624900 -18.1683 -9.01913 -29.5384 0 0 -92.5866 PRESSURE: 3624900 -12322.9 146.505 398.534 146.505 -11596.5 -84.0393 407.027 -72.0921 -13468.6 GPRESSURE: 3624900 361.205 -88.0711 500.212 136.91 742.237 -116.954 403.313 -235.575 -1096.43 PRESSAVG: 3624900 583.338 43.112 161.362 43.112 568.62 17.9694 174.352 28.8328 -1100.12 GPRESSAVG: 3624900 576.037 46.3087 165.853 42.3018 573.998 6.52137 176.118 35.3371 -1105.49 ENERGY: 3624900 6458.5308 12253.2563 4991.9504 240.8791 -113639.3619 1212.1718 1.5405 0.0000 35248.4786 -53232.5545 308.8252 -88481.0331 -53049.5023 308.5987 -12462.6735 2.3372 455600.6551 17.2806 14.8492 SMD 3625000 -17.5953 -9.35661 -29.3617 0 0 -104.934 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3625000 -11486.9 265.651 25.0085 265.651 -11365 -50.4758 31.9534 -43.2486 -13291.8 GPRESSURE: 3625000 615.464 -77.2562 80.2276 -111.581 562.286 -59.1631 -80.3421 -150.318 -986.155 PRESSAVG: 3625000 701.28 81.7939 128.342 81.7939 547.792 -67.0062 134.055 -56.7482 -1207.73 GPRESSAVG: 3625000 697.616 83.2712 114.456 68.7981 546.931 -59.4389 139.511 -44.0381 -1202.14 TIMING: 3625000 CPU: 84373.3, 0.0232635/step Wall: 84373.3, 0.0232635/step, 15.3475 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3625000 6388.8528 12232.8646 4983.8553 264.8937 -113455.1296 1268.8134 1.8939 0.0000 35073.4442 -53240.5115 307.2917 -88313.9558 -53049.6610 308.7236 -12047.8811 63.8650 455562.3408 13.7800 14.1361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3625000 WRITING COORDINATES TO DCD FILE AT STEP 3625000 WRITING COORDINATES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART VELOCITIES SMD 3625100 -17.1664 -9.37829 -29.4819 0 0 -96.6529 PRESSURE: 3625100 -11774.6 252.081 94.1989 252.081 -12174.8 158.777 100.645 168.972 -13053.9 GPRESSURE: 3625100 460.689 56.8993 -78.4445 142.659 126.251 239.913 39.4308 251.614 -1007.93 PRESSAVG: 3625100 722.777 36.6465 88.4653 36.6465 488.377 42.3373 95.5856 49.292 -1141.84 GPRESSAVG: 3625100 722.946 40.0733 97.3774 31.8828 484.362 42.4791 92.0371 39.3579 -1145.16 ENERGY: 3625100 6508.7532 12180.5254 5046.1946 233.0866 -113378.8106 1255.1313 0.8884 0.0000 35044.5730 -53109.6579 307.0388 -88154.2309 -52930.8324 308.7878 -12334.4495 -140.3311 455150.2359 23.1042 20.7162 SMD 3625200 -17.168 -9.57062 -29.4433 0 0 -99.4003 PRESSURE: 3625200 -11731.6 -91.7624 96.9576 -91.7624 -11819 -195.236 99.6947 -195.811 -13136.4 GPRESSURE: 3625200 791.256 -132.944 135.843 -142.646 625.527 -111.153 60.9633 -58.4115 -966.313 PRESSAVG: 3625200 612.01 34.3077 72.0718 34.3077 629.141 64.9601 76.2341 69.2845 -1256.76 GPRESSAVG: 3625200 620.012 27.7017 60.3161 58.4053 637.804 65.9129 76.3973 65.4539 -1259.61 ENERGY: 3625200 6363.4278 12231.1187 5043.3835 248.2938 -113450.9521 1273.4216 0.3293 0.0000 35104.9631 -53186.0143 307.5679 -88290.9774 -52996.2241 307.8023 -12229.0030 150.1568 455501.8612 -5.2023 -0.5982 SMD 3625300 -17.3906 -9.42211 -29.4835 0 0 -96.678 PRESSURE: 3625300 -11584.2 145.582 188.498 145.582 -11353 -473.328 203.85 -475.56 -13664 GPRESSURE: 3625300 933.411 -65.9993 113.139 59.9951 598.742 -300.546 287.882 -455.35 -1525.4 PRESSAVG: 3625300 685.734 -61.9126 105.27 -61.9126 541.503 18.1666 115.492 15.4619 -1246.16 GPRESSAVG: 3625300 686.992 -57.6261 104.913 -74.8351 534.507 17.3681 120.1 15.0463 -1242.58 ENERGY: 3625300 6322.1019 12298.9850 5056.9289 252.3483 -113612.5258 1415.0653 0.8572 0.0000 35119.2056 -53147.0335 307.6926 -88266.2391 -52962.6925 308.5106 -12200.4035 2.2503 455887.0679 -6.3091 -7.0263 SMD 3625400 -17.5189 -9.23249 -29.6631 0 0 -84.2712 PRESSURE: 3625400 -11116.3 -190.611 22.395 -190.611 -11531.3 -88.9239 38.0854 -100.573 -12861 GPRESSURE: 3625400 960.263 -72.2874 -69.8419 -22.0796 924.303 -16.9402 -48.13 -64.6672 -699.696 PRESSAVG: 3625400 598.93 36.5597 52.6875 36.5597 648.123 -90.1064 73.2924 -95.798 -1279.92 GPRESSAVG: 3625400 580.715 37.3758 65.8688 48.3242 649.655 -96.6221 69.0372 -106.781 -1268.73 ENERGY: 3625400 6390.5134 12245.9805 5051.1399 285.0612 -113522.9602 1433.8708 1.9626 0.0000 34960.8815 -53153.5502 306.3055 -88114.4318 -52970.3301 308.8038 -11836.2195 394.9567 455136.7523 -10.9573 -12.7876 SMD 3625500 -17.5309 -9.05295 -29.7429 0 0 -78.7982 PRESSURE: 3625500 -11378.1 280.219 183.346 280.219 -11108.3 -107.644 194.462 -120.018 -13555.7 GPRESSURE: 3625500 811.333 251.354 106.012 219.973 1079.24 54.8473 184.236 -77.8335 -1019.45 PRESSAVG: 3625500 597.305 -4.29145 27.672 -4.29145 568.621 15.9225 41.6144 5.02867 -1125.64 GPRESSAVG: 3625500 609.326 -12.1026 18.7622 -14.3579 573.02 21.717 41.4768 11.2679 -1129.36 ENERGY: 3625500 6353.7517 12226.0591 5005.9037 272.5409 -113876.9534 1565.0067 2.0955 0.0000 35357.1961 -53094.3998 309.7778 -88451.5959 -52909.1896 308.9422 -12014.0120 290.3765 455317.3431 13.4275 17.6622 SMD 3625600 -17.8152 -8.89942 -29.194 0 0 -117.004 PRESSURE: 3625600 -11193.7 150.762 -386.941 150.762 -11298.5 -44.033 -372.875 -59.3344 -14298.4 GPRESSURE: 3625600 987.829 80.4735 -128.028 200.205 588.749 105.758 -88.0161 -201.561 -1824.84 PRESSAVG: 3625600 548.23 54.9543 -67.6463 54.9543 711.147 33.4451 -55.866 18.6717 -1307.29 GPRESSAVG: 3625600 544.701 57.0823 -61.825 56.3259 706.856 25.4016 -53.2406 20.1871 -1315.63 ENERGY: 3625600 6358.0617 12209.7788 5012.5379 243.3855 -113257.1038 1095.8584 1.6462 0.0000 35196.1165 -53139.7189 308.3665 -88335.8354 -52958.8714 308.8928 -12263.5301 -82.7540 456373.4723 -15.9708 -21.3582 SMD 3625700 -18.0586 -8.58271 -29.1469 0 0 -120.347 PRESSURE: 3625700 -11532.1 -53.2513 -371.71 -53.2513 -11738.1 328.503 -350.823 315.864 -13892.5 GPRESSURE: 3625700 479.36 -220.623 -103.663 -70.0427 389.698 199.842 -139.669 168.662 -1400.53 PRESSAVG: 3625700 712.706 83.9482 -49.1514 83.9482 723.216 52.2643 -32.1645 39.8492 -1321.16 GPRESSAVG: 3625700 710.008 83.618 -41.8288 80.4963 712.041 56.959 -36.0154 46.9792 -1315.24 ENERGY: 3625700 6425.6430 12260.7153 5015.4530 248.1382 -113372.3602 1317.1099 1.0603 0.0000 34987.3154 -53116.9249 306.5371 -88104.2403 -52934.3756 308.6752 -12387.5533 -177.1556 455912.4687 38.2556 35.6019 SMD 3625800 -18.7011 -8.54659 -29.4918 0 0 -96.4528 PRESSURE: 3625800 -11193.2 233.697 307.66 233.697 -11646.5 250.465 331.714 240.752 -14079.6 GPRESSURE: 3625800 664.814 -36.1726 134.435 81.3071 391.118 116.429 234.678 -157.727 -1553.27 PRESSAVG: 3625800 656.683 8.37166 31.8607 8.37166 709.81 55.5332 55.8232 46.5551 -1282.88 GPRESSAVG: 3625800 658.068 17.9474 21.6311 0.324514 720.905 62.8507 63.9532 41.636 -1285.93 ENERGY: 3625800 6324.4167 12331.5603 5029.2025 255.3545 -113262.7987 1135.3330 1.2581 0.0000 35072.6793 -53112.9944 307.2850 -88185.6737 -52927.1409 308.9337 -12306.4133 -165.7786 455905.9388 27.8722 31.0151 SMD 3625900 -18.1087 -8.7407 -29.544 0 0 -92.8932 PRESSURE: 3625900 -10967.4 -13.5143 -27.7029 -13.5143 -11244.1 123.036 -11.3165 112.999 -13510.8 GPRESSURE: 3625900 1013.63 20.466 -84.6715 -11.208 855.502 4.48773 -50.2288 330.594 -1183.43 PRESSAVG: 3625900 695.296 5.71984 31.1138 5.71984 580.839 88.9906 54.4324 79.612 -1295.19 GPRESSAVG: 3625900 693.973 0.117857 28.5726 16.7699 571.41 79.3574 63.3312 87.7345 -1297.63 ENERGY: 3625900 6343.5537 12242.9471 5004.7688 250.0490 -113380.1839 1395.1217 0.7965 0.0000 35195.5186 -52947.4285 308.3612 -88142.9471 -52758.5895 308.8317 -11907.4304 228.5663 455536.4487 -6.3522 -10.7481 SMD 3626000 -17.6091 -8.51451 -29.3249 0 0 -108.189 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3626000 -11567.5 158.2 225.047 158.2 -11595.3 148.689 231.539 138.512 -12815.7 GPRESSURE: 3626000 838.821 80.4872 111.527 173.855 659.793 126.954 50.0271 303.991 -893.579 PRESSAVG: 3626000 632.109 146.114 45.0713 146.114 538.272 49.514 55.5711 39.7105 -1154.21 GPRESSAVG: 3626000 631.541 143.463 53.0571 139.942 546.786 63.911 32.8255 34.4524 -1156.68 TIMING: 3626000 CPU: 84396.7, 0.023456/step Wall: 84396.7, 0.023456/step, 15.4679 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3626000 6428.5280 12191.0906 5071.3988 255.9145 -113487.5720 1311.8347 0.5381 0.0000 35226.2736 -53001.9937 308.6307 -88228.2674 -52821.9625 309.3881 -11992.8209 201.6785 456026.5300 5.3902 7.2175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3626000 WRITING COORDINATES TO DCD FILE AT STEP 3626000 WRITING COORDINATES TO RESTART FILE AT STEP 3626000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3626000 FINISHED WRITING RESTART VELOCITIES SMD 3626100 -17.7107 -8.50657 -29.1213 0 0 -122.398 PRESSURE: 3626100 -11777.4 313.467 -33.6606 313.467 -11923.4 209.611 -23.9089 205.987 -13581.8 GPRESSURE: 3626100 207.595 451.524 20.8177 112.96 190.911 313.208 -30.3632 132.139 -1479.23 PRESSAVG: 3626100 623.683 46.8711 12.0269 46.8711 519.151 138.311 19.2569 129.448 -1170.42 GPRESSAVG: 3626100 628.1 41.633 5.86016 63.2094 514.485 130.826 21.4279 129.496 -1158.13 ENERGY: 3626100 6461.7377 12278.7248 4956.5501 250.1076 -113207.4453 1197.3705 0.5308 0.0000 35001.1224 -53061.3014 306.6581 -88062.4238 -52874.0388 308.4629 -12427.5450 -360.2414 456687.4987 -9.1938 -5.1816 SMD 3626200 -17.6873 -8.64223 -29.6915 0 0 -82.8522 PRESSURE: 3626200 -11888.5 274.516 32.9739 274.516 -11485.3 -201.761 29.3024 -205.088 -13178 GPRESSURE: 3626200 55.4186 -115.858 -109.904 90.1794 306.261 -114.823 22.382 -88.2786 -1459.43 PRESSAVG: 3626200 651.216 99.6098 21.0977 99.6098 560.678 51.6352 21.5111 48.7096 -1080.66 GPRESSAVG: 3626200 657.33 102.227 28.8356 97.3762 563.24 50.7006 17.6281 55.5044 -1090.76 ENERGY: 3626200 6368.8348 12206.6358 4989.6419 248.3940 -112939.1013 902.9684 0.5775 0.0000 35286.3362 -52935.7127 309.1569 -88222.0489 -52744.9599 309.2951 -12183.9119 -365.9154 457283.0024 43.7431 43.2696 SMD 3626300 -17.607 -8.89126 -29.4393 0 0 -100.447 PRESSURE: 3626300 -11035.6 260.828 1.56835 260.828 -11323.5 -229.423 -3.78692 -231.603 -13472.3 GPRESSURE: 3626300 1013.34 -105.852 44.9155 211.256 983.559 -41.7133 147.855 4.90756 -1151.74 PRESSAVG: 3626300 512.497 125.255 -14.9825 125.255 620.961 -51.2623 -19.1071 -56.8555 -1185.29 GPRESSAVG: 3626300 508.939 128.969 -11.1187 110.822 622.244 -44.6601 -10.108 -52.7788 -1176.51 ENERGY: 3626300 6401.6881 12278.1404 5022.1037 248.5558 -113314.6093 1245.7061 0.4142 0.0000 35244.7203 -52873.2808 308.7923 -88118.0011 -52688.0029 309.6472 -11943.8283 281.7212 455409.5247 -17.2781 -15.1089 SMD 3626400 -17.7257 -8.88887 -29.3089 0 0 -109.573 PRESSURE: 3626400 -11454.5 -61.9138 113.77 -61.9138 -11139.2 -169.296 103.959 -177.249 -13249.3 GPRESSURE: 3626400 883.926 10.489 -109.474 75.7977 1178.61 -139.061 125.094 -48.509 -1009.76 PRESSAVG: 3626400 646.806 149.692 30.3659 149.692 495.649 -36.6986 20.8281 -40.8375 -1130.08 GPRESSAVG: 3626400 645.886 146.491 6.92777 147.935 494.694 -36.8505 19.2061 -45.2806 -1137.99 ENERGY: 3626400 6350.9152 12265.6165 5017.6157 250.7836 -113558.6145 1365.3106 0.4920 0.0000 35520.1252 -52787.7557 311.2052 -88307.8809 -52602.6698 310.5053 -11947.6604 350.9282 455288.1577 4.1251 0.8645 SMD 3626500 -17.3147 -9.19602 -29.8563 0 0 -71.6135 PRESSURE: 3626500 -12114.7 -44.8708 -52.7957 -44.8708 -12043.7 200.029 -44.613 205.005 -13738.4 GPRESSURE: 3626500 -22.3575 131.705 14.3944 84.6448 39.5938 157.973 98.8481 -49.0639 -1960.25 PRESSAVG: 3626500 654.342 58.6624 -53.7198 58.6624 454.191 9.49904 -58.7418 5.07927 -1139.18 GPRESSAVG: 3626500 654.21 71.5823 -33.8673 59.9805 454.203 0.249274 -47.6709 -9.8138 -1149.23 ENERGY: 3626500 6489.3892 12323.5850 4980.2101 239.9072 -112900.3438 994.5756 0.9321 0.0000 35093.5006 -52778.2440 307.4674 -87871.7446 -52603.0312 309.4856 -12632.2910 -647.6712 457060.7410 -10.2141 -13.6059 SMD 3626600 -16.7656 -9.9591 -30.2238 0 0 -46.1497 PRESSURE: 3626600 -11986.2 -162.396 -410.492 -162.396 -11887.3 0.250089 -398.088 5.67068 -12889.8 GPRESSURE: 3626600 388.998 -269.844 -124.05 15.8601 460.574 -24.7893 -180.361 151.739 -863.598 PRESSAVG: 3626600 505.563 -47.6772 -24.3035 -47.6772 450.68 67.0265 -18.7583 72.6817 -938.668 GPRESSAVG: 3626600 505.622 -51.7531 -20.764 -31.2727 452.734 77.3045 -15.9418 70.8532 -920.384 ENERGY: 3626600 6485.1868 12233.1908 5092.4779 243.2778 -112904.8569 931.3650 1.3250 0.0000 35196.4159 -52721.6177 308.3691 -87918.0336 -52541.1444 309.8455 -12254.4325 -4.6753 456527.5104 5.8581 12.6575 SMD 3626700 -17.0233 -9.64692 -30.3442 0 0 -37.8506 PRESSURE: 3626700 -11865.2 -260.618 -282.266 -260.618 -11900.2 261.007 -268.282 271.169 -13107.1 GPRESSURE: 3626700 289.365 -105.478 -172.015 -70.3702 237.222 147.111 97.8844 226.324 -1169.51 PRESSAVG: 3626700 607.264 -42.1389 -7.10507 -42.1389 400.272 74.1807 4.68933 82.1088 -1030.28 GPRESSAVG: 3626700 605.237 -42.6537 -12.8716 -47.4987 406.71 70.3278 -7.92604 101.35 -1033.44 ENERGY: 3626700 6505.5840 12278.5047 5022.2844 234.5873 -112782.6740 929.0764 2.3049 0.0000 35208.0981 -52602.2342 308.4715 -87810.3323 -52421.8885 309.8925 -12290.8386 -214.3079 456594.3989 -7.5814 -7.1650 SMD 3626800 -17.0589 -9.34098 -29.8438 0 0 -72.6911 PRESSURE: 3626800 -11641.8 343.606 -247.256 343.606 -11882.1 -224.346 -237.244 -218.877 -13233.8 GPRESSURE: 3626800 588.805 184.783 -36.0204 152.553 467.643 -182.306 92.9133 -179.101 -1211.35 PRESSAVG: 3626800 581.334 52.5109 101.172 52.5109 430.996 -56.7401 111.661 -50.6849 -991.568 GPRESSAVG: 3626800 579.15 48.9017 100.128 45.7242 425.897 -58.4846 112.623 -52.4602 -1001.8 ENERGY: 3626800 6410.1678 12275.0432 5009.1161 260.5232 -113092.5709 1147.5451 2.2171 0.0000 35370.6285 -52617.3300 309.8954 -87987.9585 -52430.3976 310.4934 -12252.5781 -51.6330 456967.6906 6.9208 1.0819 SMD 3626900 -17.1244 -9.10446 -29.8459 0 0 -72.6137 PRESSURE: 3626900 -11650.9 -12.5862 -342.412 -12.5862 -11858.5 11.3591 -328.02 9.56467 -12975.2 GPRESSURE: 3626900 590.078 -59.4156 -249.125 -141.326 9.89335 109.017 -186.435 183.923 -1337.56 PRESSAVG: 3626900 481.145 63.0627 -27.237 63.0627 511.878 -68.8652 -16.8345 -66.0883 -1029.77 GPRESSAVG: 3626900 482.406 60.5839 -32.7304 53.9942 505.975 -62.3866 -13.7301 -76.5345 -1019.65 ENERGY: 3626900 6313.2317 12308.5111 4988.6497 252.9361 -113092.6330 1077.6312 2.0997 0.0000 35408.3365 -52741.2370 310.2258 -88149.5735 -52550.6160 309.8915 -12161.5220 -245.8632 457438.7945 -12.2502 -10.4227 SMD 3627000 -17.3168 -9.29114 -29.83 0 0 -73.7897 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3627000 -11654.9 -5.60792 -110.511 -5.60792 -11485.2 26.2302 -98.2677 34.1438 -12856.9 GPRESSURE: 3627000 638.198 93.9855 158.356 11.7156 372.745 70.9655 165.352 -23.3675 -1081.31 PRESSAVG: 3627000 566.188 -21.7206 36.0406 -21.7206 400.914 -0.488029 50.7919 3.19942 -951.447 GPRESSAVG: 3627000 574.756 -21.4387 37.8064 -12.3996 408.2 -5.8053 50.4907 4.55226 -952.945 TIMING: 3627000 CPU: 84419.9, 0.0231967/step Wall: 84419.9, 0.0231967/step, 15.2905 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3627000 6439.5218 12242.2084 5007.8984 256.7613 -113231.1754 1225.0834 1.5669 0.0000 35439.3678 -52618.7675 310.4977 -88058.1353 -52435.4680 310.1610 -11999.0012 -23.4554 456126.2412 5.2185 10.0037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3627000 WRITING COORDINATES TO DCD FILE AT STEP 3627000 WRITING COORDINATES TO RESTART FILE AT STEP 3627000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3627000 FINISHED WRITING RESTART VELOCITIES SMD 3627100 -17.2823 -9.51141 -29.4609 0 0 -99.5004 PRESSURE: 3627100 -11686.1 -91.1483 -111.828 -91.1483 -11834.6 198.029 -101.642 206.353 -12953.7 GPRESSURE: 3627100 711.267 -62.2423 4.5939 -249.165 460.19 15.1856 168.034 120.021 -1005.51 PRESSAVG: 3627100 614.699 15.4891 4.88035 15.4891 423.972 49.9738 17.1488 58.2227 -1115.87 GPRESSAVG: 3627100 608.091 35.0924 -3.09182 9.71275 419.62 52.8271 25.135 62.9286 -1116.48 ENERGY: 3627100 6417.2359 12288.8012 4996.8439 258.1661 -113135.6317 1244.1564 1.9457 0.0000 35285.8789 -52642.6037 309.1529 -87928.4825 -52459.8439 310.4672 -12158.1181 55.3171 456961.6355 -25.7327 -29.5901 SMD 3627200 -17.2692 -9.23137 -29.5808 0 0 -91.2418 PRESSURE: 3627200 -11203.9 107.782 -209.602 107.782 -11893.9 238.993 -200.046 254.174 -13325.6 GPRESSURE: 3627200 703.053 158.913 84.0997 72.0055 418.47 43.5632 75.2019 253.461 -1080.76 PRESSAVG: 3627200 709.953 -28.5856 95.8207 -28.5856 539.784 46.619 102.957 58.4791 -1153.62 GPRESSAVG: 3627200 706.334 -49.2466 113.976 -20.4733 542.591 49.4184 92.2416 49.7192 -1149.26 ENERGY: 3627200 6378.1023 12334.4036 4984.7114 245.8752 -113225.8573 1076.5644 1.6768 0.0000 35668.9892 -52535.5343 312.5095 -88204.5236 -52338.9011 311.3103 -12141.1160 13.5875 455388.2417 32.0395 33.2223 SMD 3627300 -16.9868 -9.29954 -29.1369 0 0 -122.154 PRESSURE: 3627300 -10805.5 20.8302 -140.787 20.8302 -11393.4 26.7077 -140.563 49.2459 -12998.7 GPRESSURE: 3627300 1279.71 -164.089 98.6377 85.8547 695.565 175.833 79.2559 249.821 -826.502 PRESSAVG: 3627300 693.439 -35.256 15.7148 -35.256 365.493 45.1099 23.4655 65.4106 -1083.8 GPRESSAVG: 3627300 698.596 -27.4753 13.9398 -47.1991 367.488 33.6382 35.8184 74.5244 -1084.29 ENERGY: 3627300 6377.4879 12260.8987 5042.7351 258.2528 -113327.8820 1338.8291 1.6987 0.0000 35393.7264 -52654.2532 310.0978 -88047.9796 -52467.0317 311.1345 -11732.5375 382.9247 455974.7116 -8.2907 -6.0683 SMD 3627400 -17.0715 -9.45893 -29.3048 0 0 -110.555 PRESSURE: 3627400 -12067.5 -0.722975 90.2639 -0.722975 -12411.1 -161.684 89.7686 -142.043 -13557.6 GPRESSURE: 3627400 284.745 -121.721 206.054 2.73458 212.456 -42.0567 135.464 196.474 -1371.98 PRESSAVG: 3627400 531.13 19.8216 21.5748 19.8216 535.712 -49.7684 21.8421 -29.9535 -1037.88 GPRESSAVG: 3627400 534.373 19.9805 10.4564 32.3501 533.559 -34.6923 9.54747 -41.1604 -1043.25 ENERGY: 3627400 6451.3249 12361.6786 4984.5536 263.3811 -113152.7768 1212.5408 1.7860 0.0000 35202.1114 -52675.4005 308.4190 -87877.5119 -52491.6277 310.1046 -12678.7022 -291.5917 456658.2672 9.6550 8.2276 SMD 3627500 -16.6006 -10.1703 -29.662 0 0 -85.8086 PRESSURE: 3627500 -11645.9 -190.377 278.983 -190.377 -11831.9 94.7046 281.142 113.59 -12730.6 GPRESSURE: 3627500 787.858 -160.816 199.81 -357.475 783.011 61.5907 106.515 148.903 -870.533 PRESSAVG: 3627500 587.373 -14.6035 34.0584 -14.6035 437.585 -76.5455 35.3494 -55.5277 -907.237 GPRESSAVG: 3627500 590.123 -18.7109 32.1806 -13.3997 439.405 -83.87 33.9935 -46.4512 -907.493 ENERGY: 3627500 6305.4739 12353.0722 5014.2206 266.8443 -113250.6311 1405.3615 2.6480 0.0000 35193.8912 -52709.1194 308.3470 -87903.0106 -52518.4848 310.3209 -12069.4751 233.4454 456135.6027 39.2403 40.6784 SMD 3627600 -16.414 -9.81872 -29.5857 0 0 -91.1786 PRESSURE: 3627600 -11909.3 -13.0762 142.854 -13.0762 -11878.1 -280.472 158.763 -273.057 -12919.7 GPRESSURE: 3627600 421.917 -9.00094 79.4034 24.6699 223.569 -264.586 165.4 -238.137 -1021.37 PRESSAVG: 3627600 544.28 27.6317 -11.4149 27.6317 468.204 -39.098 -4.90587 -28.3811 -944.862 GPRESSAVG: 3627600 537.649 30.7761 -6.17664 23.6313 466.686 -42.6173 3.58574 -27.1473 -943.713 ENERGY: 3627600 6466.4702 12247.1082 4973.5430 256.7215 -113239.2318 1106.5592 2.2578 0.0000 35412.0557 -52774.5163 310.2584 -88186.5720 -52585.7842 310.5722 -12235.6885 -125.2963 456257.9409 22.5407 20.2075 SMD 3627700 -16.5934 -9.62684 -29.5089 0 0 -96.5794 PRESSURE: 3627700 -11772.6 227.953 175.298 227.953 -11738.2 -156.497 194.016 -150.145 -12743.6 GPRESSURE: 3627700 397.828 27.7954 66.0559 98.0981 634.109 -95.9122 361.538 -73.57 -682.496 PRESSAVG: 3627700 560.225 29.2094 75.0233 29.2094 355.549 -177.61 91.0394 -170.423 -888.128 GPRESSAVG: 3627700 563.988 37.662 73.9705 29.9081 352.383 -173.873 86.5313 -174.512 -894.297 ENERGY: 3627700 6435.3262 12242.7842 4989.2139 250.4688 -113312.5664 1333.6932 2.6289 0.0000 35211.6813 -52846.7698 308.5029 -88058.4511 -52661.7036 309.7721 -12084.7996 116.4804 457460.6368 9.2152 7.3582 SMD 3627800 -17.3528 -9.50874 -29.4405 0 0 -101.402 PRESSURE: 3627800 -11384.2 125.133 119.806 125.133 -12004.9 -249.963 148.768 -242.207 -13166.9 GPRESSURE: 3627800 569.881 8.43596 -68.3627 140.937 349.13 -203.668 98.8016 -255.783 -1166.19 PRESSAVG: 3627800 579.567 53.6068 -64.459 53.6068 421.226 -6.52713 -39.4578 1.84386 -929.122 GPRESSAVG: 3627800 571.144 47.5204 -63.1909 57.1304 422.809 -12.4933 -36.3043 11.8189 -926.152 ENERGY: 3627800 6326.9933 12375.0221 4995.3568 254.7207 -113206.1427 1078.1135 2.6532 0.0000 35349.9421 -52823.3409 309.7142 -88173.2830 -52633.7899 309.3708 -12185.3532 -82.3932 457078.1108 23.8903 22.6004 SMD 3627900 -17.9249 -10.0224 -29.6612 0 0 -86.1434 PRESSURE: 3627900 -11386.5 -259.47 478.672 -259.47 -11173.5 35.9453 491.679 42.562 -12833.3 GPRESSURE: 3627900 565.125 -171.192 494.601 7.29056 801.885 37.2245 439.353 141.212 -1043.77 PRESSAVG: 3627900 534.797 102.155 169.05 102.155 450.944 -98.9534 192.71 -89.7217 -1012 GPRESSAVG: 3627900 529.042 97.6466 165.309 108.025 455.607 -94.4065 191.54 -99.5499 -1015.84 ENERGY: 3627900 6432.3892 12282.2330 4994.3383 241.2191 -113212.1697 1315.3014 1.3812 0.0000 35150.6687 -52794.6388 307.9683 -87945.3075 -52610.7365 309.7773 -11797.7510 107.7478 455579.3482 -8.7535 -10.3986 SMD 3628000 -17.9922 -10.0505 -29.2701 0 0 -113.382 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3628000 -12014.4 -279.606 288.199 -279.606 -12049.7 -140.691 302.245 -138.391 -13057.1 GPRESSURE: 3628000 53.8679 -348.114 199.113 -171.558 296.38 -102.571 275.914 -101.763 -1128.79 PRESSAVG: 3628000 651.335 -5.68918 126.512 -5.68918 448.22 14.9849 137.946 17.4209 -1096.2 GPRESSAVG: 3628000 661.039 -7.17576 126.404 -16.2278 451.245 11.7275 132.258 23.1505 -1093.58 TIMING: 3628000 CPU: 84443.2, 0.0232898/step Wall: 84443.2, 0.0232898/step, 15.3454 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3628000 6459.9308 12215.2655 4997.9778 254.8080 -112664.3187 874.9049 2.0075 0.0000 35032.1683 -52827.2560 306.9301 -87859.4243 -52650.5318 308.6615 -12373.7002 -259.5147 457485.5704 1.1178 6.2334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3628000 WRITING COORDINATES TO DCD FILE AT STEP 3628000 WRITING COORDINATES TO RESTART FILE AT STEP 3628000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3628000 FINISHED WRITING RESTART VELOCITIES SMD 3628100 -17.6225 -9.83336 -29.6116 0 0 -89.7268 PRESSURE: 3628100 -11577.2 -256.905 41.3258 -256.905 -11938.6 114.034 52.1579 115.808 -13405.7 GPRESSURE: 3628100 563.921 -207.615 -18.3426 -121.418 609.09 170.756 116.52 197.235 -1360.48 PRESSAVG: 3628100 607.832 -58.2688 -3.94284 -58.2688 325.231 -2.18759 5.96147 2.29001 -995.054 GPRESSAVG: 3628100 607.781 -66.0156 -9.20327 -64.5606 322.807 5.39025 6.95481 -3.7244 -983.546 ENERGY: 3628100 6365.6984 12209.5961 5027.7576 238.8356 -113110.4176 1127.4986 2.2319 0.0000 35292.0909 -52846.7084 309.2074 -88138.7993 -52654.6685 308.9716 -12307.1694 -62.4915 456823.5011 -20.6640 -17.6524 SMD 3628200 -16.7724 -9.8495 -29.5305 0 0 -95.4314 PRESSURE: 3628200 -11755 117.711 241.929 117.711 -12457.2 168.835 249.13 177.363 -13038.8 GPRESSURE: 3628200 382.515 73.616 149.739 23.1675 -73.5178 95.7602 82.5576 86.654 -1414.65 PRESSAVG: 3628200 645.454 -71.3172 52.5172 -71.3172 392.732 -17.2266 65.1051 -11.614 -944.678 GPRESSAVG: 3628200 640.542 -67.5167 58.139 -63.2891 398.979 -24.7377 69.0301 -15.1026 -957.472 ENERGY: 3628200 6363.9204 12267.7736 4985.9704 253.2188 -113041.8910 1026.4393 1.7356 0.0000 35271.2828 -52871.5502 309.0250 -88142.8330 -52680.5736 308.9090 -12417.0004 -368.5504 457319.2566 31.1692 27.3494 LDB: ============= START OF LOAD BALANCING ============== 84492.3 LDB: ============== END OF LOAD BALANCING =============== 84492.3 SMD 3628300 -16.7752 -9.49953 -29.1925 0 0 -118.982 PRESSURE: 3628300 -11754.4 -176.85 -377.784 -176.85 -11522.8 -146.122 -363.775 -140.721 -12565.3 GPRESSURE: 3628300 648.752 -137.643 -264.876 -231.322 555.409 -55.4474 -136.1 3.92243 -653.375 PRESSAVG: 3628300 563.272 -1.50951 -5.09137 -1.50951 445.287 39.6409 2.35256 45.0331 -957.733 GPRESSAVG: 3628300 564.221 -4.59544 3.48743 1.06991 437.46 34.3039 -4.0481 45.0151 -952.708 ENERGY: 3628300 6411.0321 12308.2893 4987.1233 235.9560 -113191.9041 1158.1166 1.4705 0.0000 35170.8709 -52919.0453 308.1453 -88089.9162 -52735.5113 309.3365 -11947.4864 183.5953 457308.1964 16.9420 16.3241 LDB: ============= START OF LOAD BALANCING ============== 84494.6 LDB: TIME 84494.6 LOAD: AVG 1.53378 MAX 1.5749 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25118 LDB: TIME 84494.6 LOAD: AVG 1.53378 MAX 1.5749 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25118 LDB: ============== END OF LOAD BALANCING =============== 84494.6 SMD 3628400 -17.8535 -9.83508 -29.687 0 0 -84.6945 PRESSURE: 3628400 -11949.8 222.096 21.5426 222.096 -11403.8 -76.7787 41.9366 -77.6184 -12994.3 GPRESSURE: 3628400 119.051 212.464 210.35 99.8497 345.701 92.4674 294.693 42.3559 -1297.85 PRESSAVG: 3628400 571.762 -18.1665 17.3599 -18.1665 499.195 58.7132 32.8642 60.8332 -1080.84 GPRESSAVG: 3628400 578.683 -15.1709 11.0672 -23.4757 488.083 66.5525 44.5086 64.1688 -1080.94 ENERGY: 3628400 6362.6518 12129.6358 5017.0905 242.1113 -113280.9201 1319.9176 3.2782 0.0000 35331.4777 -52874.7572 309.5524 -88206.2350 -52686.0720 309.1176 -12115.9734 -277.7008 458202.9104 -3.2934 -4.7253 SMD 3628500 -18.2028 -9.96826 -29.8402 0 0 -74.1208 PRESSURE: 3628500 -11097.4 7.95704 -125.6 7.95704 -10885.9 195.332 -107.955 191.309 -12589.5 GPRESSURE: 3628500 1128.2 -24.5709 47.6759 132.513 782.579 142.525 228.922 96.5025 -559.061 PRESSAVG: 3628500 629.061 36.7489 42.0608 36.7489 478.714 18.6161 64.4108 13.6493 -1075.64 GPRESSAVG: 3628500 630.064 47.7069 51.519 39.5629 488.214 18.2994 54.2797 11.5652 -1082.62 ENERGY: 3628500 6348.9492 12162.9767 5029.9098 272.1233 -113333.7260 1415.1916 2.9442 0.0000 35277.4492 -52824.1821 309.0791 -88101.6313 -52631.5964 309.6714 -11524.2649 450.5710 456530.7291 10.7125 11.8851 SMD 3628600 -18.0007 -9.82575 -29.338 0 0 -109.083 PRESSURE: 3628600 -11669.9 -91.9506 -33.5618 -91.9506 -12242.5 284.498 -20.5544 281.828 -13735.1 GPRESSURE: 3628600 453.593 -148.456 18.1327 -256.219 79.6368 147.12 -5.02606 104.279 -1382.14 PRESSAVG: 3628600 662.249 10.6279 31.7971 10.6279 495.507 49.7361 51.9624 47.7815 -1123.8 GPRESSAVG: 3628600 668.552 1.79217 21.4092 13.0173 498.795 48.2317 57.0158 45.162 -1113.04 ENERGY: 3628600 6531.1911 12231.3675 5020.6013 251.0420 -113145.0438 1103.8251 1.9323 0.0000 35201.8087 -52803.2757 308.4164 -88005.0844 -52617.6146 309.7621 -12549.1762 -282.9709 458388.6275 11.3179 18.1017 SMD 3628700 -17.8281 -9.58309 -29.0125 0 0 -131.766 PRESSURE: 3628700 -11607.1 -339.467 -161.239 -339.467 -11768.7 189.552 -140.935 180.187 -13162.5 GPRESSURE: 3628700 558.132 -226.492 -11.3709 -393.017 498.313 46.2901 -159.118 175.624 -1120.46 PRESSAVG: 3628700 572.373 -112.099 20.9399 -112.099 527.301 8.04148 38.6009 1.72928 -1127.19 GPRESSAVG: 3628700 566.223 -103.334 24.3879 -118.763 527.319 11.0812 39.0228 0.4573 -1129.08 ENERGY: 3628700 6378.1510 12192.2515 5049.7639 246.9663 -113145.0680 1297.2332 2.0793 0.0000 35158.7942 -52819.8284 308.0395 -87978.6227 -52636.7994 309.1458 -12179.4551 -21.3380 458076.5160 -9.1704 -11.8457 SMD 3628800 -17.6049 -9.48601 -29.3146 0 0 -110.845 PRESSURE: 3628800 -11614.9 -316.353 -91.0558 -316.353 -11997.4 58.9022 -73.9145 52.251 -13011 GPRESSURE: 3628800 552.395 -123.345 -145.14 -93.0086 643.678 174.479 22.4525 181.521 -985.494 PRESSAVG: 3628800 737.334 -62.3092 45.0347 -62.3092 463.419 4.70799 59.6238 -3.94278 -1202.21 GPRESSAVG: 3628800 728.726 -64.89 38.3196 -60.1763 467.504 12.7346 53.026 2.60753 -1202.72 ENERGY: 3628800 6356.8296 12320.2220 5000.8494 261.3628 -113213.2215 1150.0342 1.3866 0.0000 35249.7217 -52872.8152 308.8361 -88122.5370 -52688.2222 309.0162 -12207.7692 70.1931 457176.8247 -0.4854 -2.1636 SMD 3628900 -17.7426 -9.67918 -29.3801 0 0 -106.363 PRESSURE: 3628900 -11866.9 -201.062 -394.928 -201.062 -12291.9 -52.316 -376.557 -56.7072 -13169.7 GPRESSURE: 3628900 466.942 -36.1571 -320.412 31.9942 175.507 -41.0595 -414.435 134.984 -1168.42 PRESSAVG: 3628900 558.31 -55.3288 -54.704 -55.3288 533.331 21.8864 -37.7588 14.338 -1124.82 GPRESSAVG: 3628900 561.184 -49.1429 -54.1239 -53.6397 532.304 14.1798 -29.5216 10.9755 -1131.73 ENERGY: 3628900 6504.2943 12317.1076 4984.0382 272.0898 -113131.8017 1066.7731 1.2815 0.0000 35085.0269 -52901.1903 307.3932 -87986.2172 -52717.6180 309.4906 -12442.8156 -175.3248 456896.6602 -11.0605 -12.7469 SMD 3629000 -18.2949 -9.58423 -29.4186 0 0 -103.76 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3629000 -11943.9 -159.413 257.762 -159.413 -12008.3 -237.41 289.893 -246.094 -12643.6 GPRESSURE: 3629000 307.162 -159.181 176.684 -15.806 208.833 -209.861 195.29 -140.788 -929.92 PRESSAVG: 3629000 608.122 -55.4364 23.5097 -55.4364 517.242 45.5135 44.0444 39.7526 -1088 GPRESSAVG: 3629000 606.584 -57.6728 26.4173 -60.2761 515.663 41.1224 43.5081 27.5216 -1087.11 TIMING: 3629000 CPU: 84466.6, 0.0233555/step Wall: 84466.6, 0.0233555/step, 15.3822 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3629000 6397.1674 12187.8771 5019.1751 247.7958 -113177.4621 1099.3334 2.4700 0.0000 35426.2532 -52797.3901 310.3828 -88223.6433 -52610.3900 309.8084 -12198.5953 -137.9751 456524.3003 12.4553 11.7133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3629000 WRITING COORDINATES TO DCD FILE AT STEP 3629000 WRITING COORDINATES TO RESTART FILE AT STEP 3629000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3629000 FINISHED WRITING RESTART VELOCITIES SMD 3629100 -18.0439 -9.49739 -29.6148 0 0 -90.2005 PRESSURE: 3629100 -11421.5 -289.518 125.675 -289.518 -11618 -201.735 150.873 -214.666 -12970.9 GPRESSURE: 3629100 682.766 -103.483 441.932 -80.7281 703.993 -187.759 126.499 -179.041 -772.281 PRESSAVG: 3629100 643.08 -90.5607 195.862 -90.5607 505.374 92.5152 224.066 82.9204 -1116.26 GPRESSAVG: 3629100 636.849 -89.1815 202.14 -91.9813 500.002 98.7213 223.996 86.8063 -1115.9 ENERGY: 3629100 6287.2143 12151.1273 5070.8505 267.3412 -113257.3954 1297.6130 2.8097 0.0000 35473.1002 -52707.3394 310.7932 -88180.4396 -52522.3219 310.6561 -12003.4816 204.8258 456188.0497 10.7315 6.9827 SMD 3629200 -17.6154 -9.21698 -29.2975 0 0 -112.313 PRESSURE: 3629200 -11639.4 1.23712 -46.3007 1.23712 -11607.2 -152.44 -17.2766 -160.858 -12755.6 GPRESSURE: 3629200 438.468 40.1585 124.698 16.1006 582.25 -28.0384 25.2175 -165.542 -752.369 PRESSAVG: 3629200 602.843 -62.4358 65.61 -62.4358 489.253 -42.658 89.0742 -52.6532 -1089.6 GPRESSAVG: 3629200 614.243 -65.8259 63.2489 -59.3338 487.895 -47.1815 86.0943 -40.4519 -1086.7 ENERGY: 3629200 6403.8356 12183.0885 5033.5461 260.2111 -113344.6171 1203.2122 3.3665 0.0000 35486.8858 -52770.4714 310.9140 -88257.3572 -52585.1963 309.5561 -12000.7508 89.4497 456476.1725 0.8327 5.1452 SMD 3629300 -17.2754 -9.33012 -29.3935 0 0 -105.713 PRESSURE: 3629300 -11324.5 83.8235 -206.662 83.8235 -11405.8 189.854 -181.754 172.187 -12884.4 GPRESSURE: 3629300 711.003 28.9843 -83.7753 29.5271 766.127 212.734 -117.413 157.172 -958.062 PRESSAVG: 3629300 562.373 -47.7117 50.3388 -47.7117 584.378 55.9354 76.9387 41.2979 -1157.97 GPRESSAVG: 3629300 568.348 -52.79 47.8699 -46.6074 577.347 63.1137 77.038 37.955 -1159.46 ENERGY: 3629300 6422.6060 12137.4820 5013.1723 239.5106 -113566.8293 1461.1528 3.7927 0.0000 35487.8089 -52801.3041 310.9221 -88289.1130 -52612.3148 310.8540 -11871.5607 173.0229 455785.4146 -3.7397 -4.5890 SMD 3629400 -17.8173 -9.5582 -29.5856 0 0 -92.4333 PRESSURE: 3629400 -11332.1 259.091 199.876 259.091 -11373.5 -74.8605 231.06 -90.0813 -12862.5 GPRESSURE: 3629400 761.309 128.604 261.366 203.538 634.921 -24.1813 107.302 -47.0577 -1037.17 PRESSAVG: 3629400 640.797 -156.947 6.06087 -156.947 433.643 4.22852 31.8762 -12.1042 -1018.94 GPRESSAVG: 3629400 634.143 -151.568 3.57761 -157.663 445.475 -5.16223 31.2989 -5.83651 -1022.45 ENERGY: 3629400 6540.7699 12233.5028 5014.4609 262.4034 -113164.8643 1119.6457 2.9305 0.0000 35248.2136 -52742.9375 308.8229 -87991.1511 -52561.2493 310.1283 -11856.0311 119.6852 457009.8637 18.5001 19.0552 SMD 3629500 -18.2326 -9.28106 -29.6808 0 0 -85.8877 PRESSURE: 3629500 -11844.9 -47.1851 -14.8213 -47.1851 -11265.9 202.006 1.2614 183.602 -12630.3 GPRESSURE: 3629500 412.086 -110.42 21.7719 -88.8583 644.239 386.831 101.688 233.74 -903.762 PRESSAVG: 3629500 689.774 -33.6201 -88.8184 -33.6201 427.331 -0.837982 -66.0488 -17.1732 -1183.64 GPRESSAVG: 3629500 693.063 -38.074 -92.4264 -30.8607 429.621 -7.2193 -57.4995 -21.4853 -1177.29 ENERGY: 3629500 6470.9322 12145.0216 5037.7482 252.2776 -113367.7184 1299.0168 1.8968 0.0000 35466.7525 -52694.0728 310.7376 -88160.8253 -52512.6411 310.4566 -11913.6687 50.8544 456571.1506 -22.1790 -18.2004 SMD 3629600 -18.0603 -9.20459 -29.4897 0 0 -99.2384 PRESSURE: 3629600 -11966.4 -8.98778 94.0539 -8.98778 -11710.5 88.3749 105.746 72.7168 -13350.9 GPRESSURE: 3629600 128.553 -92.8522 159.778 -81.8778 227.933 153.399 138.578 355.738 -1681.84 PRESSAVG: 3629600 625.695 -94.745 -0.11104 -94.745 453.749 24.088 17.1788 7.77158 -1007.9 GPRESSAVG: 3629600 620.903 -87.4181 8.89738 -100.897 447.492 40.7024 15.3418 7.87594 -1000.32 ENERGY: 3629600 6390.3757 12289.8568 5025.7717 254.8912 -113264.3743 1163.2081 1.4702 0.0000 35413.0407 -52725.7598 310.2670 -88138.8006 -52532.3126 310.4438 -12342.5919 -441.7863 457423.3592 23.8496 22.6929 SMD 3629700 -17.3751 -9.08787 -29.1459 0 0 -123.194 PRESSURE: 3629700 -11851.7 -548.956 -277.922 -548.956 -11288.1 -38.5118 -280.433 -49.2802 -12976.4 GPRESSURE: 3629700 435.53 -277.222 -216.746 -286.006 1014.32 25.0424 -82.841 16.6672 -841.579 PRESSAVG: 3629700 472.862 -69.8004 -76.9194 -69.8004 565.571 -68.6363 -69.2658 -78.2256 -1036.22 GPRESSAVG: 3629700 478.154 -81.9014 -91.7846 -59.4887 558.917 -74.8516 -74.3722 -90.7993 -1041.74 ENERGY: 3629700 6516.1997 12291.4125 5010.4575 258.9175 -113269.0387 1136.9347 1.9357 0.0000 35317.2389 -52735.9423 309.4277 -88053.1812 -52553.0057 310.1739 -12038.7007 202.7568 457234.1346 0.7369 -1.5563 SMD 3629800 -16.8247 -9.09915 -29.4249 0 0 -103.877 PRESSURE: 3629800 -11168.1 -469.677 -313.448 -469.677 -11744.4 40.2377 -307.501 39.5432 -13233.4 GPRESSURE: 3629800 1007.74 -133.267 -55.2603 -259.39 553.736 -125.578 41.7998 -27.2988 -1146.64 PRESSAVG: 3629800 585.111 -95.0903 -118.701 -95.0903 452.036 -54.3342 -119.433 -62.8358 -1008.76 GPRESSAVG: 3629800 581.09 -92.2884 -107.088 -97.4498 455.919 -52.2952 -110.407 -57.2056 -1004.78 ENERGY: 3629800 6428.0782 12354.0473 5024.8964 254.2740 -112961.6974 1150.0189 2.0777 0.0000 35116.9473 -52631.3577 307.6729 -87748.3049 -52444.2439 309.8392 -12048.5994 138.2809 457559.9621 9.4627 10.7414 SMD 3629900 -16.6852 -9.88345 -30.4303 0 0 -34.0905 PRESSURE: 3629900 -11742.4 -127.612 -102.747 -127.612 -12297.4 -106.833 -108.645 -106.49 -13052.8 GPRESSURE: 3629900 427.898 91.5822 143.849 -227.692 161.036 -92.6024 148.188 58.47 -845.284 PRESSAVG: 3629900 699.789 -170.36 -15.1744 -170.36 457.712 -65.9543 -14.0324 -67.9728 -1053.68 GPRESSAVG: 3629900 689.768 -170.33 -14.9269 -170.148 455.092 -68.7327 -19.8571 -57.2908 -1053.03 ENERGY: 3629900 6389.5299 12351.6264 5101.1619 230.9667 -113101.7532 1056.1505 3.1474 0.0000 35361.1984 -52607.9720 309.8128 -87969.1704 -52423.0367 310.4557 -12364.1863 -85.4503 457379.8544 34.6085 30.6094 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3630000 -16.8423 -10.2601 -31.0454 0 -0 8.57265 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3630000 -11497.3 -283.812 -36.0548 -283.812 -12248.5 -130.226 -41.1313 -132.318 -13264.3 GPRESSURE: 3630000 561.203 -273.29 181.698 -277.306 288.125 17.3353 251.93 130.011 -994.04 PRESSAVG: 3630000 741.876 -119.323 -134.549 -119.323 392.927 -46.2448 -144.562 -46.0084 -1119.42 GPRESSAVG: 3630000 746.043 -115.182 -134.307 -130.393 397.762 -45.9937 -152.536 -45.1893 -1125.43 TIMING: 3630000 CPU: 84489.8, 0.0232777/step Wall: 84489.8, 0.0232777/step, 15.3245 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630000 6433.3841 12216.1139 4994.8516 269.5035 -113034.6627 1071.4692 2.7565 0.0000 35417.0775 -52629.5065 310.3024 -88046.5840 -52439.3118 310.5277 -12336.7074 -48.2374 456528.2473 5.1266 6.1262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3630000 WRITING COORDINATES TO DCD FILE AT STEP 3630000 WRITING COORDINATES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART VELOCITIES SMD 3630100 -16.9405 -10.1823 -31.2168 0 -0 20.4159 PRESSURE: 3630100 -11250.3 85.5377 -173.24 85.5377 -11315.8 -252.928 -183.88 -261.55 -12924 GPRESSURE: 3630100 808.223 -105.396 -137.775 -59.8518 712.762 -76.1416 -57.1626 -60.7878 -1059.63 PRESSAVG: 3630100 624.122 -140.222 -41.2746 -140.222 443.023 -58.5984 -48.7831 -63.3674 -1118.27 GPRESSAVG: 3630100 634.411 -145.981 -42.9595 -128.364 440.384 -58.4051 -49.3871 -71.1149 -1121.3 ENERGY: 3630100 6483.0145 12264.1376 5017.5115 240.5339 -113358.1425 1277.6281 3.8428 0.0000 35337.9783 -52733.4957 309.6094 -88071.4740 -52540.9788 310.4616 -11830.0270 153.7862 456710.3724 -17.0432 -15.5010 SMD 3630200 -16.98 -10.1755 -31.1316 0 -0 14.4225 PRESSURE: 3630200 -11650.6 -108.301 -42.4048 -108.301 -12211 170.688 -44.7928 154.433 -13655.7 GPRESSURE: 3630200 207.298 -124.513 -40.5621 -112.889 55.9176 185.27 102.976 71.1156 -1455.85 PRESSAVG: 3630200 741.579 -147.751 -88.6591 -147.751 447.435 -0.28557 -93.9985 -11.5349 -1158.71 GPRESSAVG: 3630200 736.162 -147.541 -93.0309 -141.635 444.652 -0.197288 -80.5367 -15.6215 -1146.48 ENERGY: 3630200 6391.5172 12181.8051 5015.1997 250.5685 -113202.0363 1114.5014 3.6197 0.0000 35431.7122 -52813.1124 310.4306 -88244.8246 -52620.8524 309.9025 -12505.7710 -397.5457 457864.1662 10.1012 11.4445 SMD 3630300 -16.6864 -10.2548 -30.9153 0 0 -0.675086 PRESSURE: 3630300 -11155.3 -46.7594 -140.707 -46.7594 -11881.4 48.4823 -140.889 35.7322 -13055.9 GPRESSURE: 3630300 828.346 8.2071 42.174 -74.0555 509.337 -115.535 64.0268 -15.2883 -1082.95 PRESSAVG: 3630300 736.186 -74.9307 -39.6689 -74.9307 366.94 0.0778146 -41.8783 -15.2693 -1071.38 GPRESSAVG: 3630300 742.585 -66.5592 -38.6877 -94.3132 371.301 -6.79769 -49.3472 -7.41961 -1074.85 ENERGY: 3630300 6515.3947 12227.0928 5043.5414 253.4669 -113079.8998 1060.7735 2.7207 0.0000 35197.9599 -52778.9499 308.3826 -87976.9098 -52602.9165 310.0287 -12030.8550 84.9103 457501.1562 10.5809 13.0122 SMD 3630400 -16.5948 -10.2264 -31.0549 0 -0 8.9556 PRESSURE: 3630400 -11744.5 82.998 -394.231 82.998 -11654.3 -26.0258 -391.275 -28.8793 -13131.7 GPRESSURE: 3630400 618.811 -46.0646 -68.5199 213.311 690.96 -131.883 -65.1447 77.8687 -1141.97 PRESSAVG: 3630400 648.75 -53.767 -110.583 -53.767 497.851 85.7023 -108.377 79.6356 -1082.23 GPRESSAVG: 3630400 646.759 -68.1075 -103.054 -32.7616 500.896 77.2057 -95.9871 82.0618 -1091.92 ENERGY: 3630400 6507.8236 12322.9229 4957.2184 278.0897 -113254.1124 1180.6386 1.2849 0.0000 35187.5710 -52818.5634 308.2916 -88006.1344 -52633.1418 309.8005 -12176.8283 55.9346 457448.6193 21.4577 18.5795 SMD 3630500 -16.7275 -10.2918 -31.2976 0 -0 25.7487 PRESSURE: 3630500 -11867.9 -117.085 441.143 -117.085 -11805.4 536.58 430.45 530.477 -13627.7 GPRESSURE: 3630500 619.124 -15.7239 586.029 8.16606 412.628 340.665 344.84 323.792 -1372.26 PRESSAVG: 3630500 644.338 9.98836 24.6995 9.98836 535.942 115.262 20.4448 110.364 -1269.97 GPRESSAVG: 3630500 645.52 15.9198 25.9057 3.87425 529.806 124.164 -1.28658 105.127 -1263.71 ENERGY: 3630500 6473.4393 12191.6859 5050.5312 249.9969 -113200.1450 1168.2612 1.7846 0.0000 35274.3629 -52790.0831 309.0520 -88064.4459 -52601.7621 309.6622 -12433.6933 -113.5032 457755.1128 -29.8954 -29.4608 SMD 3630600 -16.628 -10.0734 -31.3862 0 -0 31.8357 PRESSURE: 3630600 -11826.1 220.646 -247.261 220.646 -11846.7 346.377 -252.342 341.748 -12964 GPRESSURE: 3630600 628.695 171.14 -71.5774 125.84 237.593 170.703 -4.96655 3.85471 -1055.88 PRESSAVG: 3630600 807.022 17.0741 13.3376 17.0741 492.617 97.304 2.54663 90.5821 -1122.76 GPRESSAVG: 3630600 795.457 24.6066 6.9096 8.95595 497.272 93.2135 2.33555 81.7056 -1123.53 ENERGY: 3630600 6492.6412 12275.8563 5006.5425 253.1245 -113440.7242 1411.6307 1.0859 0.0000 35235.7953 -52764.0479 308.7141 -87999.8431 -52577.6861 310.0932 -12212.2624 -63.1956 456923.8278 58.9610 56.3985 SMD 3630700 -16.6417 -9.98667 -31.2451 0 -0 21.9598 PRESSURE: 3630700 -11414.3 -144.74 -284.556 -144.74 -11771.6 -13.7318 -286.879 -15.192 -12804 GPRESSURE: 3630700 825.179 -89.8782 -103.125 -83.4912 382.765 -40.0656 -184.832 -117.292 -655.794 PRESSAVG: 3630700 645.286 34.8384 -59.3351 34.8384 447.609 40.6183 -61.6106 36.8988 -1125.87 GPRESSAVG: 3630700 646.517 30.8564 -60.3494 40.4156 439.391 52.1507 -54.9948 43.9277 -1127.11 ENERGY: 3630700 6406.1960 12127.4538 4978.8687 257.2430 -113218.4639 1318.1772 0.8334 0.0000 35248.8294 -52880.8625 308.8283 -88129.6919 -52700.2938 309.6594 -11996.6051 184.0501 456713.3953 -10.9901 -13.7337 SMD 3630800 -16.4424 -9.93728 -31.1499 0 -0 15.2768 PRESSURE: 3630800 -10987 -106.497 45.3472 -106.497 -11672 350.541 33.4979 346.845 -13217 GPRESSURE: 3630800 1051.15 -158.83 173.284 -49.8505 516.596 139.64 -171.367 114.874 -1004.77 PRESSAVG: 3630800 712.365 -57.1091 -60.8138 -57.1091 394.218 70.5021 -70.4977 70.8004 -1151.82 GPRESSAVG: 3630800 711.089 -63.1009 -60.825 -62.3294 411.319 56.0221 -72.582 80.2208 -1152.68 ENERGY: 3630800 6434.9403 12200.0329 4982.4768 232.2406 -113164.6335 1091.7690 1.2637 0.0000 35409.9367 -52811.9735 310.2398 -88221.9102 -52623.7335 309.4663 -11958.6662 187.6568 456139.9582 -15.0791 -10.0922 SMD 3630900 -16.6984 -10.1221 -31.1995 0 -0 18.6519 PRESSURE: 3630900 -11233.5 -261.211 -202.378 -261.211 -11186.6 70.1946 -197.089 53.4336 -12821.1 GPRESSURE: 3630900 874.639 -164.168 9.17716 -179.505 683.39 -76.0638 -207.57 -47.2034 -804.476 PRESSAVG: 3630900 712.951 -48.4747 -73.5184 -48.4747 414.981 -25.6648 -76.5767 -33.4404 -1170.78 GPRESSAVG: 3630900 723.076 -42.7724 -71.9599 -40.0026 404.208 -23.1795 -81.8788 -39.7954 -1168.94 ENERGY: 3630900 6287.3717 12194.7102 4991.6022 238.8510 -113246.8177 1222.7629 0.8565 0.0000 35480.7729 -52829.8902 310.8605 -88310.6631 -52647.6155 309.6921 -11747.0700 251.1842 456513.9580 -14.2839 -13.8846 SMD 3631000 -17.2287 -10.3486 -30.8501 0 0 -5.69059 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3631000 -11847.1 -163.46 245.558 -163.46 -11854.9 -62.1108 241.151 -87.4062 -13411.9 GPRESSURE: 3631000 53.7447 -36.1162 302.785 -90.5244 97.2574 -128.132 277.345 -218.174 -1414.1 PRESSAVG: 3631000 634.725 19.518 62.4377 19.518 411.839 73.8914 59.1565 51.8606 -1104.04 GPRESSAVG: 3631000 630.143 22.8624 56.5082 14.0913 412.59 88.081 71.1498 51.8875 -1109.56 TIMING: 3631000 CPU: 84513.1, 0.0232526/step Wall: 84513.1, 0.0232526/step, 15.3015 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3631000 6337.3486 12208.6301 4955.8319 258.1580 -112693.2684 815.0815 1.6895 0.0000 35220.7332 -52895.7956 308.5822 -88116.5288 -52702.6254 309.4651 -12371.3223 -421.0324 457430.5332 -19.1577 -22.2769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3631000 WRITING COORDINATES TO DCD FILE AT STEP 3631000 WRITING COORDINATES TO RESTART FILE AT STEP 3631000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3631000 FINISHED WRITING RESTART VELOCITIES SMD 3631100 -17.5012 -10.1354 -30.442 0 0 -34.1109 PRESSURE: 3631100 -10744.7 -455.191 -240.584 -455.191 -11396.1 -261.449 -254.646 -278.55 -12502.5 GPRESSURE: 3631100 1252.04 -92.2477 -131.586 -106.963 562.378 -162.224 -119.812 -209.164 -482.896 PRESSAVG: 3631100 578.747 -146.975 -68.7901 -146.975 357.527 -171.397 -75.2639 -191.747 -1027.2 GPRESSAVG: 3631100 580.597 -138.778 -71.2275 -142.991 359.063 -175.994 -76.1154 -188.504 -1028.17 ENERGY: 3631100 6379.8971 12193.9103 5014.1704 244.8571 -113446.0265 1417.1310 1.5964 0.0000 35288.4672 -52905.9970 309.1756 -88194.4642 -52724.2768 308.8970 -11547.7688 443.8389 455779.1992 -30.3082 -29.5047 SMD 3631200 -17.8429 -9.91331 -29.7042 0 0 -85.446 PRESSURE: 3631200 -10793.9 -342.112 -223.682 -342.112 -11250.7 240.757 -226.996 231.145 -12271.9 GPRESSURE: 3631200 1091.04 -62.1819 -234.685 -157.172 750.93 194.748 -247.95 153.981 -560.309 PRESSAVG: 3631200 745.916 -36.4693 -30.654 -36.4693 366.29 -39.2387 -42.3123 -49.7037 -1179.02 GPRESSAVG: 3631200 743.196 -45.0987 -32.297 -36.3064 370.487 -32.9752 -38.679 -71.7829 -1181.65 ENERGY: 3631200 6394.0553 12249.8675 4967.1357 234.2185 -113313.3642 1384.6338 0.8356 0.0000 35223.4133 -52859.2046 308.6056 -88082.6179 -52678.7716 309.1442 -11438.8265 427.2210 455239.9604 -22.2728 -22.6539 SMD 3631300 -17.7625 -9.35385 -29.64 0 0 -89.9741 PRESSURE: 3631300 -11202.4 -319.395 -5.19734 -319.395 -12643.8 -117.301 -2.50919 -127.276 -14192.2 GPRESSURE: 3631300 377.324 -108.722 -56.2999 -128.712 -345.109 38.4111 3.23868 120.98 -2124.96 PRESSAVG: 3631300 779.926 -127.006 -25.7461 -127.006 348.675 60.3994 -22.9266 48.0819 -1259.13 GPRESSAVG: 3631300 779.649 -133.776 -8.8117 -125.772 346.748 44.2313 -23.5134 62.4097 -1251.47 ENERGY: 3631300 6400.9311 12250.5696 4975.9468 245.8050 -112598.5733 585.6874 0.4738 0.0000 35181.8872 -52957.2724 308.2418 -88139.1596 -52769.0724 308.9905 -12679.4567 -697.5804 458469.1533 -43.5102 -41.6902 SMD 3631400 -17.2883 -9.58874 -29.5994 0 0 -92.8639 PRESSURE: 3631400 -10499.8 -135.474 -67.7797 -135.474 -11632 -225.082 -71.837 -231.04 -13420.3 GPRESSURE: 3631400 1208.82 -130.402 -110.011 -128.513 532.984 -143.937 -29.1319 -56.3529 -1390.47 PRESSAVG: 3631400 855.576 -95.7919 -70.3978 -95.7919 363.747 -1.56243 -71.5272 -10.1119 -1143.89 GPRESSAVG: 3631400 852.426 -100.858 -78.8241 -105.434 369.756 0.27537 -81.2798 -9.90774 -1139.67 ENERGY: 3631400 6449.8638 12226.0336 4960.3705 253.4286 -113051.9065 1171.2988 0.6519 0.0000 35008.2150 -52982.0444 306.7202 -87990.2594 -52794.0780 308.2193 -11850.7246 117.1087 456136.7284 25.1454 27.5055 SMD 3631500 -17.3658 -9.75893 -29.8635 0 0 -74.5851 PRESSURE: 3631500 -11213 -211.29 -16.8742 -211.29 -11639.3 276.557 -24.0655 275.473 -13626.2 GPRESSURE: 3631500 719.95 -68.7324 -48.5342 -164.501 470.125 180.001 -17.7493 25.5955 -1874.23 PRESSAVG: 3631500 905.801 -57.0229 51.1684 -57.0229 402.387 44.9445 43.6578 40.4799 -1259.12 GPRESSAVG: 3631500 907 -52.3372 49.4429 -52.9216 394.387 51.5608 43.3302 42.2055 -1258.2 ENERGY: 3631500 6388.9028 12197.8086 4973.8335 253.5946 -113044.2620 1066.0898 1.1905 0.0000 35140.4304 -53022.4118 307.8786 -88162.8421 -52834.6092 308.1012 -12159.4910 -228.0530 456045.4317 16.3578 14.3946 SMD 3631600 -17.4863 -10.0962 -29.5659 0 0 -95.3305 PRESSURE: 3631600 -11101 497.566 -54.699 497.566 -11460.3 515.146 -43.4925 515.346 -13265.4 GPRESSURE: 3631600 910.509 151.305 -5.79905 287.493 710.806 303.278 -126.881 340.34 -1152.93 PRESSAVG: 3631600 845.25 -120.416 45.6169 -120.416 417.874 37.3845 48.529 36.3365 -1243.96 GPRESSAVG: 3631600 850.194 -125.034 49.2918 -110.555 422.487 49.9934 53.2654 44.0307 -1242.3 ENERGY: 3631600 6323.0787 12080.3543 4986.7660 244.3313 -113529.7362 1488.5755 2.2134 0.0000 35324.6854 -53079.7316 309.4929 -88404.4170 -52891.1066 308.3267 -11942.2570 156.1291 455812.2976 6.3867 10.1253 SMD 3631700 -17.9436 -9.69481 -29.4848 0 0 -101.036 PRESSURE: 3631700 -10997.2 184.519 192.14 184.519 -12239.9 397.884 202.836 395.961 -13498.7 GPRESSURE: 3631700 949.198 168.742 182.017 -62.2138 311.23 143.305 117.041 51.8567 -1194.15 PRESSAVG: 3631700 861.97 -22.7809 139.94 -22.7809 392.318 108.575 151.752 109.144 -1287.03 GPRESSAVG: 3631700 867.888 -15.5428 140.109 -30.7102 395.594 100.258 154.398 96.4662 -1283.58 ENERGY: 3631700 6380.8182 12179.4106 5051.1879 247.8394 -113244.3663 1194.9277 2.6348 0.0000 35211.1111 -52976.4367 308.4979 -88187.5478 -52791.2699 309.4798 -12245.2371 22.0911 456137.4045 -10.9145 -6.7004 SMD 3631800 -17.6119 -9.71016 -29.3899 0 0 -107.696 PRESSURE: 3631800 -11304.4 161.882 -132.538 161.882 -12578.2 187.152 -136.475 186.543 -13818.2 GPRESSURE: 3631800 899.213 -106.251 -81.733 198.272 168.753 85.408 98.2057 151.042 -1546.09 PRESSAVG: 3631800 860.268 10.8989 -2.68954 10.8989 309.494 120.613 -0.327367 120.086 -1223.19 GPRESSAVG: 3631800 853.786 12.4751 0.34258 9.94513 316.24 112.05 -5.27422 126.473 -1234.48 ENERGY: 3631800 6432.8948 12201.3736 4948.6233 242.5840 -113160.9036 1177.3399 0.9814 0.0000 35135.1089 -53021.9977 307.8320 -88157.1066 -52834.4218 309.3989 -12566.9310 -159.3748 456174.7204 -17.8102 -21.4859 SMD 3631900 -17.7993 -9.81909 -29.7607 0 0 -82.0062 PRESSURE: 3631900 -11171.8 68.2909 -215.889 68.2909 -12374.3 -90.696 -216.716 -95.216 -13580.6 GPRESSURE: 3631900 1145.18 177.278 -120.519 310.251 75.9186 -111.769 -140.351 6.89449 -1196.78 PRESSAVG: 3631900 934.056 18.614 -6.4979 18.614 416.684 88.2122 -6.72523 85.4786 -1284.35 GPRESSAVG: 3631900 928.085 11.416 -7.34004 23.5906 412.319 92.0855 1.10315 79.723 -1280.77 ENERGY: 3631900 6453.4233 12233.6946 4986.8753 238.9366 -113053.5195 1143.2115 0.6333 0.0000 34935.9473 -53060.7976 306.0870 -87996.7450 -52884.9972 308.3210 -12375.5476 8.1067 456957.3789 22.1292 19.8793 SMD 3632000 -17.6703 -10.0488 -29.7582 0 0 -82.2483 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3632000 -11462.1 58.0796 -84.6002 58.0796 -12070.7 -205.762 -94.4652 -206.446 -13861.5 GPRESSURE: 3632000 970.526 30.6294 -41.0462 -43.0351 346.786 -41.2636 -175.604 -56.9882 -1459.4 PRESSAVG: 3632000 881.375 111.948 -12.8948 111.948 428.355 82.3902 -19.1407 82.0489 -1322.25 GPRESSAVG: 3632000 879.347 115.933 -12.4957 102.852 417.326 73.3336 -20.8113 86.2028 -1319.7 TIMING: 3632000 CPU: 84536.5, 0.0233701/step Wall: 84536.5, 0.0233701/step, 15.3723 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3632000 6310.2285 12153.6199 5028.8546 250.5100 -113386.6877 1353.5067 0.9307 0.0000 35210.1919 -53078.8454 308.4898 -88289.0373 -52896.0654 307.4941 -12464.7480 -47.3636 456893.6859 -4.1734 -7.6761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3632000 WRITING COORDINATES TO DCD FILE AT STEP 3632000 WRITING COORDINATES TO RESTART FILE AT STEP 3632000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3632000 FINISHED WRITING RESTART VELOCITIES SMD 3632100 -17.2888 -10.0116 -30.0364 0 0 -62.991 PRESSURE: 3632100 -11396.8 177.321 300.838 177.321 -12046.6 -91.0615 302.31 -86.5901 -13558.4 GPRESSURE: 3632100 769.087 149.254 286.044 22.4159 555.733 -215.16 133.077 -108.576 -1087.15 PRESSAVG: 3632100 812.755 108.332 10.2572 108.332 304.46 60.9556 6.69072 62.7039 -1139.12 GPRESSAVG: 3632100 815.861 109.61 3.91576 117.689 307.757 80.7673 5.23433 50.9309 -1144.27 ENERGY: 3632100 6436.5554 12216.4489 5009.7204 256.2219 -113423.6597 1354.9705 1.1569 0.0000 35049.2164 -53099.3692 307.0794 -88148.5857 -52917.4249 307.9635 -12333.9363 79.2222 454882.3664 -7.3007 -6.8840 SMD 3632200 -17.0707 -9.87503 -29.6506 0 0 -89.8646 PRESSURE: 3632200 -11785.5 -183.816 -62.1475 -183.816 -11858.2 208.156 -62.6292 207.895 -14140.5 GPRESSURE: 3632200 202.279 0.207519 -12.0173 17.9729 296.764 41.0493 86.8984 159.006 -1806.42 PRESSAVG: 3632200 734.459 84.5593 38.0692 84.5593 510.039 124.802 37.5947 127.832 -1186.84 GPRESSAVG: 3632200 734.201 87.5152 41.0178 81.6385 508.411 112.046 42.4303 140.505 -1192.23 ENERGY: 3632200 6464.7126 12135.6779 4962.8974 247.0997 -112888.0898 950.0916 0.7529 0.0000 35028.5703 -53098.2874 306.8985 -88126.8577 -52908.8251 308.4841 -12594.7581 -435.7914 457076.1460 19.2199 16.7927 LDB: ============= START OF LOAD BALANCING ============== 84585.6 LDB: ============== END OF LOAD BALANCING =============== 84585.6 SMD 3632300 -17.3236 -10.0247 -29.7831 0 0 -80.7292 PRESSURE: 3632300 -11104.7 194.847 5.55653 194.847 -11445.7 252.314 -0.276304 254.725 -13268.6 GPRESSURE: 3632300 1100.64 149.56 54.792 -100.124 514.745 139.536 72.7106 337.522 -1029.58 PRESSAVG: 3632300 727.649 68.502 -14.8665 68.502 431.34 12.5729 -17.3193 14.2737 -1146.08 GPRESSAVG: 3632300 730.93 61.9787 -12.8446 60.6379 432.781 9.74923 -22.14 30.587 -1144.21 ENERGY: 3632300 6272.7999 12163.0341 4966.0545 245.8971 -113293.0598 1228.4834 0.9160 0.0000 35369.5243 -53046.3505 309.8858 -88415.8747 -52850.5099 307.7361 -11939.6502 195.2659 456283.6498 4.3028 6.5002 LDB: ============= START OF LOAD BALANCING ============== 84588 LDB: TIME 84588 LOAD: AVG 1.54789 MAX 1.58934 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26499 LDB: TIME 84588 LOAD: AVG 1.54789 MAX 1.58934 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26499 LDB: ============== END OF LOAD BALANCING =============== 84588 SMD 3632400 -17.5806 -10.1073 -29.6946 0 0 -86.9482 PRESSURE: 3632400 -11020.4 -205.017 410.025 -205.017 -11712.2 -45.3125 412.625 -46.9348 -13009.9 GPRESSURE: 3632400 1154.44 -131.667 282.148 -116.936 462.887 1.40405 191.771 -126.834 -960.841 PRESSAVG: 3632400 752.661 47.6871 101.296 47.6871 356.796 14.4059 104.395 11.5494 -1125.99 GPRESSAVG: 3632400 755.711 43.1193 100.079 60.517 352.979 28.993 106.806 -3.42727 -1124.62 ENERGY: 3632400 6410.1075 12215.7294 4953.6377 244.9804 -113206.5955 1345.4329 1.0025 0.0000 34963.7852 -53071.9199 306.3309 -88035.7051 -52886.9059 308.3750 -11914.1405 218.8279 455941.2440 -5.5113 -5.3107 SMD 3632500 -17.8173 -9.96499 -29.4976 0 0 -100.705 PRESSURE: 3632500 -11325.2 -233.709 156.563 -233.709 -11530 321.086 169.571 315.32 -13055.7 GPRESSURE: 3632500 614.718 -198.876 90.0272 -181.91 584.149 97.0017 124.95 92.8346 -1117.88 PRESSAVG: 3632500 739.015 -8.31313 74.7909 -8.31313 464.849 70.2911 82.5371 68.2263 -1109.88 GPRESSAVG: 3632500 737.655 -5.5579 64.6645 -22.0848 468.213 60.9155 88.763 68.7385 -1114.13 ENERGY: 3632500 6368.0442 12333.6420 4975.2300 249.1645 -113042.9065 1054.4498 1.8593 0.0000 35010.6809 -53049.8357 306.7418 -88060.5166 -52866.0155 308.3261 -11970.2812 26.9957 456315.5339 31.3270 30.5799 SMD 3632600 -18.1094 -9.9887 -29.6051 0 0 -93.301 PRESSURE: 3632600 -11222.8 182.411 326.449 182.411 -11729.5 134.708 351.615 132.603 -12747.9 GPRESSURE: 3632600 737.491 12.5943 258.958 178.607 697.366 85.3089 317.041 39.5392 -947.291 PRESSAVG: 3632600 753.241 -121.711 75.7401 -121.711 408.015 143.357 92.3949 142.426 -1190.84 GPRESSAVG: 3632600 753.905 -116.633 77.0316 -109.701 407.065 142.401 79.7955 142.258 -1183.35 ENERGY: 3632600 6381.1642 12244.8421 4947.2727 239.8862 -113307.9349 1385.5343 3.6583 0.0000 35200.7474 -52904.8297 308.4071 -88105.5772 -52718.2306 308.6339 -11900.0682 162.5220 455820.4264 -9.8628 -7.4614 SMD 3632700 -17.6038 -9.7454 -29.6817 0 0 -88.0488 PRESSURE: 3632700 -11422.1 574.416 121.255 574.416 -12454.5 -66.0015 127.623 -69.8912 -13387.2 GPRESSURE: 3632700 611.605 132.108 48.4502 232.766 211.41 32.3682 219.91 155.771 -1260.94 PRESSAVG: 3632700 700.885 64.1305 73.1145 64.1305 391.52 10.7887 87.6265 4.22824 -1051.04 GPRESSAVG: 3632700 698.532 57.2134 86.2125 52.9653 400.378 17.0434 93.178 4.71337 -1053.82 ENERGY: 3632700 6477.6237 12144.3561 4963.3600 219.5597 -113089.8242 1249.8421 2.2827 0.0000 35193.4691 -52839.3309 308.3433 -88032.8000 -52658.6913 309.0677 -12421.2356 -145.9734 457329.0804 13.7890 15.0298 SMD 3632800 -17.3845 -9.96888 -29.887 0 0 -73.8587 PRESSURE: 3632800 -11485.2 273.442 120.169 273.442 -12001.2 361.479 106.13 356.8 -13224.2 GPRESSURE: 3632800 453.658 65.4911 167.695 87.272 70.9089 300.929 187.219 241.726 -849.521 PRESSAVG: 3632800 658.259 -22.3719 109.88 -22.3719 484.391 80.0355 105.064 76.1147 -1113.14 GPRESSAVG: 3632800 651.44 -28.2034 109.278 -20.4828 473.555 80.6255 101.188 72.0161 -1104.39 ENERGY: 3632800 6362.5922 12160.0132 4988.0592 236.2994 -113101.4245 1149.8059 1.5680 0.0000 35305.8730 -52897.2135 309.3281 -88203.0865 -52709.3987 308.5961 -12236.8409 -108.3180 456904.4200 9.8356 6.8684 SMD 3632900 -16.9876 -10.0902 -29.5702 0 0 -95.939 PRESSURE: 3632900 -11501.7 -278.68 158.697 -278.68 -11901.2 265.496 142.725 263.443 -13111.2 GPRESSURE: 3632900 473.009 -86.2505 143.932 -166.279 254.969 124.137 165.639 -20.4845 -1013.38 PRESSAVG: 3632900 653.422 -65.7202 181.239 -65.7202 262.199 48.1527 164.737 46.7287 -976.982 GPRESSAVG: 3632900 659.269 -56.1506 181.721 -56.2213 258.52 45.8551 167.722 46.8981 -981.937 ENERGY: 3632900 6391.8114 12174.1980 4990.4028 223.0824 -112945.6644 1158.0473 0.9765 0.0000 35120.7151 -52886.4310 307.7059 -88007.1461 -52700.9571 309.0566 -12171.3751 -95.1332 457370.4516 -20.4538 -21.3827 SMD 3633000 -16.7477 -10.3717 -29.9153 0 0 -72.027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3633000 -11771.8 -47.2622 240.708 -47.2622 -12104 437.274 239.794 434.382 -13483.7 GPRESSURE: 3633000 392.31 -40.7301 10.3683 -76.2396 100.681 227.442 124.658 139.842 -1376.32 PRESSAVG: 3633000 756.586 -128.242 140.659 -128.242 395.947 182.258 128.15 178.749 -1056.25 GPRESSAVG: 3633000 759.169 -118.165 134.089 -124.545 398.261 182.246 128.164 176.394 -1057.25 TIMING: 3633000 CPU: 84559.9, 0.0234217/step Wall: 84559.9, 0.0234217/step, 15.3997 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3633000 6460.9620 12197.6988 4960.9952 262.1393 -113214.3910 1076.6512 0.5613 0.0000 35335.5457 -52919.8375 309.5881 -88255.3832 -52729.8748 308.6668 -12453.1838 -294.4431 456801.5539 32.0941 33.3942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3633000 WRITING COORDINATES TO DCD FILE AT STEP 3633000 WRITING COORDINATES TO RESTART FILE AT STEP 3633000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3633000 FINISHED WRITING RESTART VELOCITIES SMD 3633100 -16.7688 -10.4588 -29.9138 0 0 -72.2003 PRESSURE: 3633100 -11339.5 75.9652 113.342 75.9652 -11245.6 283.296 111.966 282.221 -13101 GPRESSURE: 3633100 800.417 17.0362 -31.1787 77.2384 688.945 171.435 63.8027 270.453 -1034.57 PRESSAVG: 3633100 634.445 101.062 51.1099 101.062 477.7 94.4269 50.8911 94.0359 -1038.86 GPRESSAVG: 3633100 629.582 89.9055 40.8209 92.2067 478.749 91.0123 55.4457 95.9717 -1042.68 ENERGY: 3633100 6403.1114 12242.2564 4955.5401 253.0714 -113425.4951 1337.0920 1.1788 0.0000 35322.7886 -52910.4564 309.4763 -88233.2450 -52725.7515 309.6897 -11895.3740 151.5981 456369.6128 24.4273 21.8824 SMD 3633200 -16.7941 -10.4925 -29.7226 0 0 -85.5583 PRESSURE: 3633200 -10856.5 191.25 144.774 191.25 -10890.1 -74.9128 138.042 -74.646 -12521.9 GPRESSURE: 3633200 1153.58 163.496 -50.2447 145.451 1375.84 -136.399 50.4802 -120.415 -460.085 PRESSAVG: 3633200 679.303 -12.7006 149.988 -12.7006 442.218 75.412 148.117 73.0991 -1158.58 GPRESSAVG: 3633200 680.415 -24.4234 153.978 -6.7361 439.295 73.3687 146.146 71.9612 -1153.38 ENERGY: 3633200 6335.3975 12213.6268 5015.8252 251.7253 -113396.5070 1428.3888 0.7249 0.0000 35286.5146 -52864.3039 309.1585 -88150.8185 -52676.8968 308.8209 -11422.8393 689.7805 455354.0985 -12.3538 -11.2227 SMD 3633300 -17.2575 -10.2591 -29.8792 0 0 -74.7484 PRESSURE: 3633300 -11968.1 200.637 -196.271 200.637 -12032.4 462.951 -195.09 472.234 -13183.8 GPRESSURE: 3633300 -46.1597 85.4782 -127.105 -27.3546 304.146 176.877 -89.0152 376.66 -1120.67 PRESSAVG: 3633300 574.859 41.9825 78.0034 41.9825 538.27 90.9161 72.8205 97.162 -1144.17 GPRESSAVG: 3633300 571.538 56.8062 89.0979 32.4486 546.526 96.6782 57.7099 95.5539 -1146.3 ENERGY: 3633300 6457.5329 12250.6568 5011.2469 245.3140 -113055.0917 1126.3545 1.4946 0.0000 35081.4169 -52881.0752 307.3616 -87962.4921 -52699.1779 309.1538 -12394.7818 -287.5629 455803.4149 -10.3483 -9.4128 SMD 3633400 -17.4956 -10.0274 -29.7407 0 0 -84.4366 PRESSURE: 3633400 -11578 -374.724 211.25 -374.724 -11263.1 139.207 221.316 156.341 -13008.7 GPRESSURE: 3633400 454.226 -398.694 301.036 -143.116 870.697 -113.56 152.865 -61.0778 -954.59 PRESSAVG: 3633400 594.776 11.0066 151.403 11.0066 556.258 21.4764 155.544 35.5732 -1111.35 GPRESSAVG: 3633400 595.412 17.8891 158.636 17.0992 549.842 16.7629 156.227 37.7371 -1110.46 ENERGY: 3633400 6398.5260 12235.5487 5046.1389 263.1350 -113347.2899 1296.6747 2.1698 0.0000 35160.4038 -52944.6930 308.0536 -88105.0968 -52760.7820 309.3740 -11949.9040 123.4444 455642.8839 13.2278 11.5964 SMD 3633500 -17.6303 -10.1711 -29.612 0 0 -93.4487 PRESSURE: 3633500 -11202.4 -68.3727 -193.709 -68.3727 -11567.4 58.5358 -179.711 74.0739 -12799.3 GPRESSURE: 3633500 958.58 -143.492 67.3161 -43.7718 849.286 6.80681 38.0069 -56.1072 -670.421 PRESSAVG: 3633500 579.052 -37.4061 147.961 -37.4061 588.458 55.7271 164.036 71.2961 -1158.71 GPRESSAVG: 3633500 589.344 -47.0696 139.684 -49.8725 590.607 59.9234 177.276 73.1844 -1165.29 ENERGY: 3633500 6391.6778 12232.8735 5006.9197 236.2387 -113747.8367 1527.6418 1.5376 0.0000 35387.9755 -52962.9721 310.0474 -88350.9476 -52781.2832 309.7368 -11856.3838 379.1485 455678.7394 2.9320 4.8870 SMD 3633600 -17.1413 -10.3539 -29.5472 0 0 -98.0178 PRESSURE: 3633600 -11784.9 105.339 -179.072 105.339 -11834.8 -7.85403 -174.251 2.76889 -13805 GPRESSURE: 3633600 413.954 17.4325 -51.1481 29.8919 400.145 -109.092 -63.6357 135.819 -1520.7 PRESSAVG: 3633600 528.133 -78.1614 142.063 -78.1614 562.675 29.3789 144.515 43.1185 -1085.04 GPRESSAVG: 3633600 528.349 -72.7132 144.469 -62.4451 565.229 26.1763 139.979 47.2139 -1082.13 ENERGY: 3633600 6393.1526 12190.8896 5004.5558 222.1470 -113309.5803 1282.5400 0.9704 0.0000 35215.5359 -52999.7889 308.5366 -88215.3248 -52812.5387 309.4199 -12474.9136 -235.5327 457181.5748 1.9217 3.8145 SMD 3633700 -16.9132 -10.2317 -29.6405 0 0 -91.6058 PRESSURE: 3633700 -11519.2 -203.89 11.9762 -203.89 -11335.7 -200.711 35.8467 -191.66 -13087.4 GPRESSURE: 3633700 790.836 -216.282 68.907 -108.694 726.92 -315.208 150.344 -312.248 -815.69 PRESSAVG: 3633700 572.171 -38.8828 14.0834 -38.8828 502.325 -47.5644 34.2619 -39.8896 -1087.05 GPRESSAVG: 3633700 560.527 -45.8547 8.81613 -43.8748 501.754 -50.6652 39.8638 -41.3611 -1078.61 ENERGY: 3633700 6417.8477 12297.9136 4991.2749 245.6296 -113535.8296 1372.2205 1.3202 0.0000 35140.5792 -53069.0439 307.8799 -88209.6232 -52888.4690 308.7514 -11980.7603 234.0221 455720.4046 -4.1843 -5.4443 SMD 3633800 -17.1578 -10.2902 -29.7307 0 0 -85.4105 PRESSURE: 3633800 -11400.3 -605.321 170.074 -605.321 -11506.8 513.922 183.19 517.372 -12868 GPRESSURE: 3633800 872.642 -433.068 196.009 -294.544 639.255 250.345 343.428 176.138 -748.994 PRESSAVG: 3633800 537.457 -72.6818 3.97479 -72.6818 607.455 20.8468 22.5648 26.0297 -1170.77 GPRESSAVG: 3633800 545.327 -62.7274 11.5819 -82.2386 603.2 18.8798 11.6855 19.1252 -1172.27 ENERGY: 3633800 6357.9706 12329.2668 5080.4591 240.6139 -113616.7059 1366.7672 0.8331 0.0000 35162.2884 -53078.5068 308.0701 -88240.7952 -52890.5949 308.6475 -11925.0191 254.3011 456067.2739 -8.6184 -7.9149 SMD 3633900 -17.158 -10.3051 -29.487 0 0 -102.415 PRESSURE: 3633900 -12395.6 144.461 -116.357 144.461 -11872.9 -190.936 -96.5834 -183.214 -13661 GPRESSURE: 3633900 39.2974 261.439 100.975 227.029 173.258 -114.733 99.8803 -3.3978 -1490.49 PRESSAVG: 3633900 742.601 -25.3677 110.261 -25.3677 519.554 -33.2894 125.012 -27.8615 -1330.15 GPRESSAVG: 3633900 740.769 -27.3525 106.087 -16.245 524.446 -23.6666 142.587 -21.3165 -1336.51 ENERGY: 3633900 6330.7754 12222.4700 5029.6369 250.7221 -113177.9407 1017.2201 2.2804 0.0000 35248.8340 -53076.0019 308.8284 -88324.8358 -52888.2864 308.3389 -12643.1999 -425.9768 457049.8850 -22.6644 -23.7641 SMD 3634000 -17.2474 -10.1639 -29.5358 0 0 -99.0914 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3634000 -11862.9 -99.2222 293.403 -99.2222 -11717.2 119.763 296.978 128.986 -13654.9 GPRESSURE: 3634000 746.433 1.84763 74.923 -249.046 487.339 -62.0313 245.511 -98.1633 -1467.31 PRESSAVG: 3634000 675.002 -62.8577 97.9065 -62.8577 557.439 -131.733 105.861 -124.878 -1245.43 GPRESSAVG: 3634000 678.048 -70.5461 102.344 -54.5431 556.587 -135.649 95.0481 -123.707 -1255.11 TIMING: 3634000 CPU: 84583.2, 0.0233067/step Wall: 84583.2, 0.0233067/step, 15.3177 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3634000 6314.3673 12233.8364 5037.1410 253.8374 -113342.6747 1242.7021 1.8208 0.0000 35187.9288 -53071.0409 308.2947 -88258.9697 -52880.7505 308.7375 -12411.6555 -77.8469 456625.9506 -4.3308 -6.8254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3634000 WRITING COORDINATES TO DCD FILE AT STEP 3634000 WRITING COORDINATES TO RESTART FILE AT STEP 3634000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3634000 FINISHED WRITING RESTART VELOCITIES SMD 3634100 -17.3344 -10.1302 -29.7069 0 0 -87.2756 PRESSURE: 3634100 -11803.4 -120.783 382.999 -120.783 -11984.4 172.486 384.884 185.675 -13262.2 GPRESSURE: 3634100 547.52 -52.3293 176.036 -34.6384 317.164 121.609 41.2407 242.224 -1343.86 PRESSAVG: 3634100 688.024 -27.0982 129.658 -27.0982 559.206 -114.28 136.003 -105.62 -1221.21 GPRESSAVG: 3634100 692.738 -17.9569 120.271 -35.3969 549.129 -101.269 140.138 -110.28 -1211.95 ENERGY: 3634100 6376.4114 12289.3176 5038.7172 252.1288 -113655.0794 1314.7978 2.2698 0.0000 35296.1243 -53085.3124 309.2427 -88381.4367 -52901.1901 308.5679 -12350.0083 -159.7257 456725.4628 8.6735 9.9724 SMD 3634200 -17.502 -10.205 -29.8416 0 0 -77.9862 PRESSURE: 3634200 -11326.3 -87.2895 556.227 -87.2895 -11676.7 -295.113 555.599 -272.167 -13318.7 GPRESSURE: 3634200 949.617 -13.752 242.117 69.2952 661.499 -235.199 262.472 -92.3759 -1181.53 PRESSAVG: 3634200 659.269 -57.4726 157.952 -57.4726 546.421 -87.6626 156.817 -71.7138 -1242.62 GPRESSAVG: 3634200 656.073 -65.7967 163.653 -44.726 557.937 -98.6389 153.316 -63.3947 -1245.62 ENERGY: 3634200 6364.3205 12415.1206 5054.7213 272.5781 -113993.8497 1526.1439 1.8830 0.0000 35286.0392 -53073.0432 309.1543 -88359.0824 -52888.4932 309.2487 -12107.2244 143.1969 456836.9237 -12.3086 -10.5382 SMD 3634300 -17.4477 -10.4975 -29.9381 0 0 -71.3513 PRESSURE: 3634300 -11615.1 337.684 382.786 337.684 -12241.5 -163.34 388.423 -148.363 -13321.9 GPRESSURE: 3634300 551.187 136.336 255.116 312.898 213.986 -85.5526 110.782 -38.6248 -1036.24 PRESSAVG: 3634300 688.744 36.5696 251.27 36.5696 471.319 -34.8412 253.475 -15.8844 -1145.31 GPRESSAVG: 3634300 678.509 23.8601 250.221 30.7559 467.306 -36.6285 248.652 -22.3037 -1139.23 ENERGY: 3634300 6375.7403 12282.9552 5041.7087 249.0377 -113430.1494 1101.8535 2.2974 0.0000 35338.3551 -53038.2015 309.6127 -88376.5566 -52849.8783 309.1487 -12392.8280 -90.3544 457753.4014 4.9191 2.1936 SMD 3634400 -17.5653 -10.5699 -29.6703 0 0 -90.0228 PRESSURE: 3634400 -11347.8 293.148 252.283 293.148 -11608.8 -24.3553 254.23 -14.3016 -13187.3 GPRESSURE: 3634400 924.011 82.0414 149.916 84.1818 476.815 171.218 254.073 143.145 -942.012 PRESSAVG: 3634400 729.006 4.12514 109.017 4.12514 350.195 -32.1445 115.209 -15.1655 -1133.42 GPRESSAVG: 3634400 734.033 15.075 107.903 2.6444 350.036 -27.0288 119.224 -19.0221 -1128.13 ENERGY: 3634400 6298.5252 12294.2274 4973.1019 247.2094 -113574.0048 1378.3511 0.9943 0.0000 35314.6136 -53066.9819 309.4047 -88381.5955 -52886.7352 309.9527 -12047.9338 152.9381 456551.0727 -18.0738 -14.6856 SMD 3634500 -17.8352 -10.0106 -29.4851 0 0 -102.961 PRESSURE: 3634500 -11414.7 478.515 459.032 478.515 -11843.9 -109.562 465.563 -94.3977 -13128.6 GPRESSURE: 3634500 903.335 272.599 442.553 377.458 352.569 87.5388 340.773 -5.63867 -1250.18 PRESSAVG: 3634500 775.363 -102.538 134.205 -102.538 423.626 -39.6237 138.088 -28.1568 -1123.68 GPRESSAVG: 3634500 784.177 -92.2654 132.642 -111.281 431.125 -47.9716 142.698 -29.5412 -1134.84 ENERGY: 3634500 6388.3815 12204.2194 5044.0146 239.9620 -113315.6637 1214.3844 3.1875 0.0000 35107.2173 -53114.2971 307.5876 -88221.5144 -52936.3311 309.2163 -12129.0715 1.9080 457012.4355 25.1026 26.8196 SMD 3634600 -17.8223 -9.96009 -29.8076 0 0 -80.6201 PRESSURE: 3634600 -11684.7 283.962 18.1297 283.962 -12447.2 -208.789 11.8136 -198.814 -13377.9 GPRESSURE: 3634600 766.444 14.7845 36.2628 16.9071 46.682 -337.885 84.4586 -37.6782 -1409.46 PRESSAVG: 3634600 700.25 -38.5966 180.44 -38.5966 422.101 -73.2588 178.639 -60.9745 -1081.92 GPRESSAVG: 3634600 693.041 -47.5416 177.871 -26.9871 423.019 -62.4399 175.407 -63.5943 -1082.5 ENERGY: 3634600 6419.5565 12245.5689 5046.1603 263.1038 -113591.3756 1365.2766 1.9219 0.0000 35171.0967 -53078.6909 308.1473 -88249.7876 -52898.0968 309.2035 -12503.2838 -198.7790 456771.9902 13.4764 11.1872 SMD 3634700 -17.3871 -9.97919 -30.3237 0 0 -44.8374 PRESSURE: 3634700 -11706.3 -162.089 30.3367 -162.089 -11960.4 -373.4 19.202 -371.527 -13328.7 GPRESSURE: 3634700 441.755 -151.459 92.5472 -165.984 371.357 -322.729 164.208 -299.156 -1135.35 PRESSAVG: 3634700 833.274 -154.022 61.6422 -154.022 398.36 -17.0161 54.6209 -10.1438 -1224.43 GPRESSAVG: 3634700 825.74 -149.122 66.637 -162.466 387.199 -15.63 63.1764 -2.01378 -1220.34 ENERGY: 3634700 6394.5788 12250.9696 4969.4573 244.8259 -113144.5104 1155.4778 2.3056 0.0000 35025.8641 -53101.0313 306.8748 -88126.8954 -52914.3536 309.5441 -12331.7977 -107.4132 457543.9394 2.4015 -2.4675 SMD 3634800 -17.2363 -9.98096 -29.6576 0 0 -91.1855 PRESSURE: 3634800 -11217.1 -414.819 297.24 -414.819 -11660.4 233.075 291.027 245.96 -13190.2 GPRESSURE: 3634800 680.867 -304.184 184.493 -347.177 473.097 278.37 113.314 168.658 -1123.37 PRESSAVG: 3634800 813.594 -164.949 -0.450835 -164.949 476.534 -50.1094 -9.10451 -39.2396 -1306.46 GPRESSAVG: 3634800 818.565 -160.367 -2.17428 -166.914 471.751 -55.0351 -10.0583 -36.879 -1300.36 ENERGY: 3634800 6415.6906 12271.0204 5002.9781 235.2197 -113283.8818 1109.9998 1.7066 0.0000 35040.2701 -53206.9966 307.0011 -88247.2667 -53021.5783 308.0912 -12022.5519 10.1974 456452.4956 -5.4429 -3.3464 SMD 3634900 -16.9719 -10.0924 -29.5846 0 0 -96.3232 PRESSURE: 3634900 -11423.1 -293.231 228.598 -293.231 -11911.3 -40.6819 228.077 -14.968 -13336.2 GPRESSURE: 3634900 678.585 -214.861 132.163 -187.69 227.367 -66.052 101.027 20.8478 -1257.58 PRESSAVG: 3634900 770.645 -124.729 50.3777 -124.729 522.857 55.7396 51.1689 72.7968 -1242.05 GPRESSAVG: 3634900 774.764 -123.705 49.6713 -122.915 531.227 60.2508 44.5394 69.1296 -1246.82 ENERGY: 3634900 6410.7543 12239.6435 4972.6821 244.9545 -113476.4957 1197.3887 2.7551 0.0000 35315.6196 -53092.6978 309.4135 -88408.3174 -52911.8683 309.1147 -12223.5229 -117.2079 455636.2473 17.1508 19.7234 SMD 3635000 -16.582 -9.91675 -29.7687 0 0 -83.6033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3635000 -11056 47.7536 -20.9603 47.7536 -10719.6 -301.008 -12.9315 -277.311 -13673.9 GPRESSURE: 3635000 833.015 61.2375 -112.944 50.6334 1039.91 -224.187 -32.6662 -216.056 -1569.05 PRESSAVG: 3635000 770.206 -57.2999 102.503 -57.2999 553.155 -61.5481 104.805 -37.6438 -1299.4 GPRESSAVG: 3635000 762.469 -58.5636 105.714 -54.1553 547.908 -70.0421 101.82 -33.6368 -1295.34 TIMING: 3635000 CPU: 84606.4, 0.0231726/step Wall: 84606.4, 0.0231726/step, 15.2231 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3635000 6283.4319 12271.0485 5017.5612 256.6190 -113217.5087 1168.0512 1.8425 0.0000 35085.3703 -53133.5841 307.3962 -88218.9543 -52951.7626 308.8399 -11816.5122 101.2917 457646.0344 7.9872 5.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3635000 WRITING COORDINATES TO DCD FILE AT STEP 3635000 WRITING COORDINATES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART VELOCITIES SMD 3635100 -16.5531 -9.95769 -29.8899 0 0 -75.2521 PRESSURE: 3635100 -10985.7 -307.439 123.277 -307.439 -11068.4 -274.222 127.947 -261.871 -13254.3 GPRESSURE: 3635100 1159.42 -177.869 36.5965 -165.878 947.283 -71.7054 66.9953 -238.733 -986.424 PRESSAVG: 3635100 779.798 49.3094 -24.2455 49.3094 727.131 -81.694 -15.2044 -62.8936 -1538.54 GPRESSAVG: 3635100 787.382 35.3843 -30.5246 46.6388 732.943 -79.4454 -15.8324 -56.5223 -1537.13 ENERGY: 3635100 6395.0358 12198.4038 4989.4122 242.7963 -113717.6413 1564.1872 0.4711 0.0000 35183.0158 -53144.3190 308.2517 -88327.3348 -52958.8541 308.9673 -11769.4854 373.4274 456129.0208 -10.5378 -5.6002 SMD 3635200 -16.9606 -10.0168 -30.1089 0 0 -60.1067 PRESSURE: 3635200 -11429.4 -144.225 166.776 -144.225 -11269.6 -262.287 170.103 -262.637 -13778.4 GPRESSURE: 3635200 737.734 -109.578 148.079 197.908 974.378 -86.5513 109.524 -213.508 -1495.67 PRESSAVG: 3635200 688.207 -14.3864 -42.3816 -14.3864 784.117 -76.6356 -37.0207 -72.4288 -1477.82 GPRESSAVG: 3635200 694.52 -5.05149 -41.3406 -6.76616 776.694 -77.9154 -35.8378 -74.2045 -1484.24 ENERGY: 3635200 6332.9152 12304.7804 5010.0082 243.4410 -113684.1169 1505.5063 0.5653 0.0000 35238.2304 -53048.6702 308.7355 -88286.9006 -52863.0689 309.6646 -12159.1424 72.1484 456707.6086 -1.8332 -4.3419 SMD 3635300 -17.0432 -10.0325 -29.8085 0 0 -81.049 PRESSURE: 3635300 -11879.9 208.739 265.479 208.739 -11624.6 69.0345 272.869 73.5723 -14223.5 GPRESSURE: 3635300 329.501 202.448 155.994 130.563 354.316 -39.1746 135.803 -12.3921 -1980.37 PRESSAVG: 3635300 746.917 47.4788 187.636 47.4788 637.012 -133.751 189.119 -131.233 -1402.59 GPRESSAVG: 3635300 743.57 49.9487 179.643 37.5656 636.092 -136.076 194.744 -131.757 -1400.86 ENERGY: 3635300 6444.1614 12197.7542 5031.0322 245.5691 -113335.3908 1060.4316 0.5234 0.0000 35191.2414 -53164.6776 308.3238 -88355.9190 -52980.8540 309.5030 -12575.9761 -432.1858 457007.3433 -6.2218 -7.0646 SMD 3635400 -16.7646 -10.3759 -29.4487 0 0 -106.117 PRESSURE: 3635400 -11422.3 -7.13623 -5.7595 -7.13623 -10726.9 -231.807 -7.3742 -224.605 -13944.4 GPRESSURE: 3635400 655.282 8.38585 82.5306 7.80977 770.669 -217.394 235.377 -125.819 -1507.63 PRESSAVG: 3635400 729.874 83.6552 144.048 83.6552 609.498 -1.83128 150.068 6.56151 -1319.91 GPRESSAVG: 3635400 721.304 85.2373 153.96 83.7662 621.193 1.12939 150.099 -7.94198 -1318.25 ENERGY: 3635400 6439.5252 12258.1769 5038.8542 252.2955 -113246.7401 1153.6834 1.1007 0.0000 34855.4058 -53247.6984 305.3814 -88103.1042 -53067.7905 308.1184 -12031.1927 -27.2259 456314.0617 6.4870 8.0819 SMD 3635500 -16.7766 -10.2326 -29.1029 0 0 -130.208 PRESSURE: 3635500 -11712.1 19.1244 412.878 19.1244 -11360.1 162.982 408.395 166.534 -13801.6 GPRESSURE: 3635500 402.578 61.1583 273.293 -9.30843 373.107 87.1613 314.905 101.861 -1423.1 PRESSAVG: 3635500 618.605 80.3448 135.644 80.3448 773.789 37.6465 133.127 45.1562 -1339.7 GPRESSAVG: 3635500 626.346 78.5215 119.854 86.1521 765.51 39.095 130.886 58.6627 -1342.6 ENERGY: 3635500 6364.7232 12140.5712 5070.0174 243.8171 -113414.2920 1258.0944 2.1975 0.0000 35032.4074 -53302.4638 306.9322 -88334.8712 -53117.4826 307.6906 -12291.2757 -215.8058 457095.7954 17.5641 16.4175 SMD 3635600 -16.4766 -10.0181 -29.2342 0 0 -121.159 PRESSURE: 3635600 -11484.4 -69.3409 -226.429 -69.3409 -11270.3 156.449 -222.629 156.327 -13369.4 GPRESSURE: 3635600 1117.18 -160.637 96.7593 -81.5107 869.84 54.8835 7.55557 23.0702 -1001.77 PRESSAVG: 3635600 618.853 68.9594 96.6836 68.9594 627.939 -109.443 96.9244 -106.83 -1294.3 GPRESSAVG: 3635600 620.541 70.2666 115.981 65.7184 640.932 -110.381 90.2533 -106.817 -1296.06 ENERGY: 3635600 6307.8714 12145.2430 5046.8736 255.3897 -113590.1872 1468.5912 1.3004 0.0000 35134.7703 -53230.1477 307.8290 -88364.9180 -53048.9724 307.4486 -12041.3582 328.4191 456046.8928 -15.8349 -11.5293 SMD 3635700 -16.5468 -9.82179 -29.4076 0 0 -109.177 PRESSURE: 3635700 -12298.4 -3.46203 -171.087 -3.46203 -10858.1 92.7429 -159.067 89.5469 -13565.1 GPRESSURE: 3635700 200.001 72.4498 100.737 -63.7954 869.712 79.3057 148.585 -99.2671 -1355.87 PRESSAVG: 3635700 742.673 13.1155 42.1854 13.1155 672.36 100.634 48.4237 98.9849 -1323.31 GPRESSAVG: 3635700 741.714 9.33536 35.2541 20.1941 669.9 95.4406 46.2518 86.39 -1315.76 ENERGY: 3635700 6418.5615 12192.5995 5087.2271 236.8269 -113226.7768 1120.3425 0.7270 0.0000 34974.8409 -53195.6514 306.4278 -88170.4923 -53013.1106 308.1145 -12240.5214 -95.3871 456131.3057 30.5742 31.9517 SMD 3635800 -16.5397 -9.80944 -29.2121 0 0 -122.831 PRESSURE: 3635800 -12125.5 182.338 -142.653 182.338 -11608.3 -291.468 -124.644 -292.567 -13980.9 GPRESSURE: 3635800 317.245 39.0674 19.3721 160.563 642.738 -261.931 -17.0989 -452.669 -1701.9 PRESSAVG: 3635800 724.723 71.6857 -29.1536 71.6857 691.416 -93.2349 -9.30246 -95.8947 -1408.65 GPRESSAVG: 3635800 730.772 83.5348 -32.7428 61.2744 691.209 -88.2779 0.0439942 -86.319 -1421.3 ENERGY: 3635800 6359.1757 12225.6333 5126.8382 246.8446 -113475.7292 1340.0502 0.7816 0.0000 35017.9683 -53158.4374 306.8057 -88176.4057 -52974.1825 308.1821 -12571.5499 -247.3051 456285.9319 2.4964 0.2270 SMD 3635900 -16.5974 -9.6903 -28.874 0 0 -146.389 PRESSURE: 3635900 -11664.4 -160.404 285.298 -160.404 -11355.2 -60.9529 306.353 -65.015 -13136 GPRESSURE: 3635900 756.996 -79.7989 463.198 -40.1002 1082.52 36.1332 224.526 -168.64 -907.67 PRESSAVG: 3635900 752.806 -19.4589 69.4826 -19.4589 628.441 -93.8132 89.5944 -92.8157 -1364.7 GPRESSAVG: 3635900 748.326 -32.2192 71.5358 -19.9722 630.32 -91.7992 84.8119 -84.0016 -1359.35 ENERGY: 3635900 6360.7051 12329.5103 5079.8756 242.8468 -113775.4442 1457.3820 1.9209 0.0000 35173.1126 -53130.0909 308.1649 -88303.2035 -52949.0184 308.5309 -12051.8990 310.6145 454702.9484 5.5175 6.4316 SMD 3636000 -17.4117 -9.9019 -29.178 0 0 -125.339 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3636000 -11323.3 169.239 113.102 169.239 -12060.4 110.642 130.535 107.747 -13600.6 GPRESSURE: 3636000 937.743 173.489 241.235 85.3499 398.354 89.1487 309.171 91.8388 -1507.92 PRESSAVG: 3636000 725.92 -4.4858 71.9624 -4.4858 554.88 -67.8275 95.7439 -72.0917 -1321.29 GPRESSAVG: 3636000 721.749 -1.23856 79.151 10.4793 551.883 -76.3557 90.4175 -82.7583 -1320.53 TIMING: 3636000 CPU: 84629.7, 0.0233054/step Wall: 84629.7, 0.0233054/step, 15.3039 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3636000 6339.9252 12299.9635 5085.8726 240.8906 -113381.5753 1219.5612 1.7190 0.0000 35117.2819 -53076.3611 307.6758 -88193.6430 -52896.3385 308.7925 -12328.0741 -57.2743 455150.6219 -13.4961 -15.6328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3636000 WRITING COORDINATES TO DCD FILE AT STEP 3636000 WRITING COORDINATES TO RESTART FILE AT STEP 3636000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3636000 FINISHED WRITING RESTART VELOCITIES SMD 3636100 -17.6959 -10.1339 -29.675 0 0 -90.8815 PRESSURE: 3636100 -11662.6 197.915 137.65 197.915 -11566.2 -82.4687 145.021 -95.8322 -13491 GPRESSURE: 3636100 667.2 54.4557 115.55 32.0911 524.035 -63.8629 254.739 -243.496 -1406.13 PRESSAVG: 3636100 747.95 79.4267 152.682 79.4267 518.194 37.2609 166.142 27.9777 -1294.11 GPRESSAVG: 3636100 745.918 77.7182 152.664 66.4181 509.734 35.9843 176.777 29.7902 -1292.1 ENERGY: 3636100 6405.1188 12145.2838 5120.0523 248.3131 -113267.0934 1220.7433 1.4274 0.0000 35031.2483 -53094.9063 306.9220 -88126.1547 -52914.8121 308.5888 -12239.9170 -71.6318 455861.0577 -9.3216 -12.1482 SMD 3636200 -17.6034 -10.3404 -29.3641 0 0 -112.546 PRESSURE: 3636200 -12136 85.0234 340.455 85.0234 -11892.5 -240.758 346.704 -246.322 -14042.2 GPRESSURE: 3636200 15.9691 182.656 309.964 -8.93065 43.3458 -228.174 287.768 -175.934 -1808.16 PRESSAVG: 3636200 712.702 22.1507 162.829 22.1507 511.927 -10.7574 165.015 -19.1541 -1253.23 GPRESSAVG: 3636200 713.68 24.5956 154.927 16.7493 514.245 -7.77076 167.066 -12.4902 -1256.07 ENERGY: 3636200 6355.5167 12052.5578 5047.3635 257.1114 -113107.9875 1050.9699 1.0954 0.0000 35229.3869 -53113.9859 308.6580 -88343.3727 -52929.2271 308.5528 -12690.2450 -582.9484 457040.0114 -9.5344 -9.3813 LDB: ============= START OF LOAD BALANCING ============== 84678.7 LDB: ============== END OF LOAD BALANCING =============== 84678.7 SMD 3636300 -17.5063 -10.0939 -29.0937 0 0 -131.406 PRESSURE: 3636300 -11925.5 -2.81968 -98.469 -2.81968 -11735.7 -326.62 -83.618 -320.84 -14009.8 GPRESSURE: 3636300 386.353 -27.1431 -214.462 114.094 243.322 -369.738 -165.883 -55.2992 -1646.21 PRESSAVG: 3636300 644.578 39.9494 89.2931 39.9494 537.158 -127.745 98.9674 -128.509 -1211.19 GPRESSAVG: 3636300 643.757 47.7232 99.3321 39.919 539.068 -114.644 90.4469 -124.885 -1206.52 ENERGY: 3636300 6373.3419 12054.1426 5095.6839 255.3822 -113329.2230 1094.0310 0.6957 0.0000 35282.7278 -53173.2178 309.1253 -88455.9457 -52976.2940 307.9490 -12557.0250 -338.8449 456246.2298 -9.8190 -7.8966 LDB: ============= START OF LOAD BALANCING ============== 84681.1 LDB: TIME 84681.1 LOAD: AVG 1.54697 MAX 1.62884 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26512 LDB: TIME 84681.1 LOAD: AVG 1.54697 MAX 1.62087 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26512 LDB: ============== END OF LOAD BALANCING =============== 84681.1 SMD 3636400 -17.5399 -10.0533 -29.3612 0 0 -112.891 PRESSURE: 3636400 -11734.6 -496.41 266.413 -496.41 -12001.2 -74.5397 286.897 -68.777 -13674.8 GPRESSURE: 3636400 740.88 -374.078 200.519 -476.687 268.86 -87.0901 156.163 -161.54 -1283.43 PRESSAVG: 3636400 689.029 -38.2246 179.081 -38.2246 642.09 -36.3486 197.737 -29.5154 -1318.92 GPRESSAVG: 3636400 692.038 -45.7715 175.943 -17.1289 639.868 -42.4835 197.644 -32.1701 -1320.58 ENERGY: 3636400 6334.1205 12150.8315 5022.4398 249.2799 -113495.4059 1346.0238 1.0878 0.0000 35152.5298 -53239.0928 307.9846 -88391.6226 -53048.1221 307.9790 -12470.1831 -91.2313 456116.0003 4.0671 3.7746 SMD 3636500 -17.1753 -10.1087 -29.3 0 0 -117.208 PRESSURE: 3636500 -11623 227.083 -4.98877 227.083 -11593.1 -438.332 9.61638 -437.835 -13758.6 GPRESSURE: 3636500 605.946 190.839 44.3662 111.626 380.098 -260.723 2.59435 -340.868 -1491.97 PRESSAVG: 3636500 729.667 1.36677 73.1748 1.36677 582.249 -112.066 88.973 -109.292 -1286.52 GPRESSAVG: 3636500 726.088 -1.4177 68.082 -4.66953 579.58 -114.948 100.887 -113.85 -1284.58 ENERGY: 3636500 6344.8599 12102.5568 5045.3612 234.8204 -113306.9992 1219.2077 0.4408 0.0000 35077.1220 -53282.6303 307.3239 -88359.7523 -53086.9370 307.9380 -12324.9131 -168.6409 456714.7861 8.4649 7.0290 SMD 3636600 -16.505 -10.3163 -28.9683 0 0 -140.324 PRESSURE: 3636600 -11455.5 182.025 -177.221 182.025 -10778.8 -100.273 -160.888 -108.775 -13025.2 GPRESSURE: 3636600 807.827 141.244 -107.387 206.051 994.081 -33.9369 -139.756 86.6245 -834.661 PRESSAVG: 3636600 545.372 -21.6487 144.295 -21.6487 573.875 -85.9414 162.252 -92.2047 -1129.9 GPRESSAVG: 3636600 548.986 -21.2427 144.628 -29.8237 573.242 -78.8381 159.427 -94.0566 -1134.58 ENERGY: 3636600 6287.7971 12101.3094 4978.0241 273.9726 -113280.6392 1303.4636 1.0162 0.0000 34998.6804 -53336.3759 306.6367 -88335.0562 -53151.0209 306.9043 -11753.1517 322.4158 456648.9394 -3.5498 -4.1181 SMD 3636700 -15.6755 -10.2569 -29.2798 0 0 -118.751 PRESSURE: 3636700 -11801 125.531 22.3784 125.531 -11638.1 -156.187 34.4202 -161.771 -13798.7 GPRESSURE: 3636700 575.843 307.269 246.213 248.384 451.289 -198.047 88.9736 -98.1106 -1502.17 PRESSAVG: 3636700 616.197 26.6958 112.565 26.6958 750.64 23.5887 129.667 15.6366 -1297.72 GPRESSAVG: 3636700 610.58 29.1974 109.833 29.8338 756.061 13.0643 131.922 17.9562 -1300.6 ENERGY: 3636700 6446.1476 12142.0943 4969.1988 239.8341 -113427.9824 1174.1630 1.0469 0.0000 35078.2477 -53377.2500 307.3338 -88455.4977 -53188.9143 307.9158 -12412.5853 -158.3455 456783.4537 23.0399 22.0137 SMD 3636800 -16.0681 -10.1187 -29.2369 0 0 -121.806 PRESSURE: 3636800 -11580.5 214.244 -101.383 214.244 -11454.2 -231.117 -73.8353 -232.237 -13574.2 GPRESSURE: 3636800 705.407 434.767 36.6744 269.16 309.968 -266.334 64.9826 -421.567 -1277.91 PRESSAVG: 3636800 612.056 57.3671 111.205 57.3671 762.722 -202.082 127.498 -205.589 -1398.51 GPRESSAVG: 3636800 611.545 55.6175 114.137 59.3751 767.736 -190.873 121.103 -208.332 -1397.2 ENERGY: 3636800 6334.3025 12073.3391 4972.9178 238.5292 -113075.3502 1025.0131 1.6542 0.0000 34954.3435 -53475.2507 306.2482 -88429.5942 -53284.7576 307.2626 -12202.9546 -87.5114 456873.2938 -7.9106 -5.9734 SMD 3636900 -17.0793 -9.87745 -29.3838 0 0 -111.668 PRESSURE: 3636900 -11482 63.6177 315.525 63.6177 -11109.2 93.0652 350.508 91.6469 -13482.3 GPRESSURE: 3636900 642.257 116.576 151.642 156.9 676.917 27.8704 112.095 66.7504 -1456.3 PRESSAVG: 3636900 754.484 -67.6139 83.4683 -67.6139 609.332 -39.9809 115.623 -43.1798 -1276.45 GPRESSAVG: 3636900 751.032 -71.9382 74.2286 -67.1786 607.685 -44.9583 111.976 -41.9514 -1274.79 ENERGY: 3636900 6432.7434 12271.1045 5067.1104 254.5538 -113647.9935 1345.0722 2.4712 0.0000 34796.6098 -53478.3281 304.8663 -88274.9379 -53295.9593 307.1137 -12024.4811 -45.7075 456288.1907 29.1227 27.9753 SMD 3637000 -17.4447 -10.067 -29.306 0 0 -117.143 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3637000 -11287.8 95.0491 267.326 95.0491 -11463.5 -129.644 285.323 -121.933 -13254.3 GPRESSURE: 3637000 964.71 260.141 215.821 66.6979 588.405 -259.953 85.9447 -138.131 -1057.04 PRESSAVG: 3637000 627.032 11.3452 146.66 11.3452 569.85 -32.2508 172.833 -29.6494 -1232.95 GPRESSAVG: 3637000 631.661 18.7908 145.537 14.8213 568.96 -39.1412 163.512 -29.5952 -1228.21 TIMING: 3637000 CPU: 84652.9, 0.023199/step Wall: 84652.9, 0.023199/step, 15.2276 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3637000 6416.5574 12243.7891 5033.1362 263.0973 -113571.2819 1316.3195 2.9616 0.0000 34721.8947 -53573.5262 304.2116 -88295.4209 -53396.8375 306.5021 -12001.8654 165.3592 455610.6506 -12.0226 -9.1962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3637000 WRITING COORDINATES TO DCD FILE AT STEP 3637000 WRITING COORDINATES TO RESTART FILE AT STEP 3637000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3637000 FINISHED WRITING RESTART VELOCITIES SMD 3637100 -17.5305 -10.7417 -29.7254 0 0 -88.0739 PRESSURE: 3637100 -12058.2 -93.9139 -67.0903 -93.9139 -11600.6 -66.348 -60.0578 -57.7537 -13581 GPRESSURE: 3637100 77.5792 117.303 73.3333 -23.723 133.054 55.3454 -43.243 29.4651 -1483.79 PRESSAVG: 3637100 613.321 -51.2669 108.977 -51.2669 623.525 -140.046 126.442 -129.826 -1169.66 GPRESSAVG: 3637100 617.465 -51.1274 122.186 -56.5072 630.091 -130.081 128.456 -128.714 -1170.75 ENERGY: 3637100 6376.1296 12320.8186 4992.4951 233.9461 -113131.5566 925.2934 1.8011 0.0000 34719.6473 -53561.4252 304.1920 -88281.0725 -53382.7886 306.1060 -12413.2700 -424.3867 456354.9857 22.3953 25.6013 SMD 3637200 -17.5039 -10.7161 -29.7296 0 0 -87.8493 PRESSURE: 3637200 -11180.3 -76.9549 439.629 -76.9549 -11616.2 -33.3643 444.93 -31.1328 -13088.7 GPRESSURE: 3637200 914.272 -96.2628 361.622 -66.8134 733.3 197.27 247.589 -188.148 -763.147 PRESSAVG: 3637200 663.761 -46.9973 33.8062 -46.9973 480.333 -38.6106 36.5544 -33.6674 -1107.68 GPRESSAVG: 3637200 676.795 -51.5009 40.847 -44.5347 475.557 -42.3558 46.5633 -30.4706 -1111.15 ENERGY: 3637200 6282.6291 12138.8592 5005.1809 235.6000 -113288.8779 956.5995 0.6650 0.0000 35132.0490 -53537.2953 307.8052 -88669.3443 -53350.5818 306.8713 -11961.6975 294.8086 454942.7912 12.1386 13.7329 SMD 3637300 -17.0651 -10.3952 -29.7208 0 0 -88.5325 PRESSURE: 3637300 -11500.6 -43.6444 275.752 -43.6444 -11836.3 -281.088 279.247 -284.412 -13404.6 GPRESSURE: 3637300 807.749 -124.328 43.8681 -164.267 731.655 -187.697 36.5234 -166.208 -1306.37 PRESSAVG: 3637300 725.475 -62.2275 118.894 -62.2275 414.732 -69.4648 118.244 -69.9519 -1202.82 GPRESSAVG: 3637300 717.061 -57.1887 97.9753 -66.4978 419.534 -72.3761 120.492 -78.158 -1201.67 ENERGY: 3637300 6277.9911 12309.4466 5026.8922 237.1951 -113065.3418 807.0754 1.5542 0.0000 34886.4072 -53518.7798 305.6530 -88405.1870 -53334.8129 307.3120 -12247.1659 77.6781 455345.4784 -20.8704 -21.6919 SMD 3637400 -16.8926 -10.4363 -29.6651 0 0 -92.4724 PRESSURE: 3637400 -12237.7 156.998 244.253 156.998 -11966.8 -115.111 262.539 -123.409 -13143.5 GPRESSURE: 3637400 297.56 80.3257 -87.7313 55.6857 479.125 33.7993 105.577 14.5399 -1141.23 PRESSAVG: 3637400 527.342 -1.81078 99.2995 -1.81078 610.36 -29.1301 107.701 -36.8801 -1171.43 GPRESSAVG: 3637400 532.342 -12.266 103.727 -5.26013 595.209 -30.1118 100.259 -26.0955 -1171.6 ENERGY: 3637400 6389.9313 12195.7488 5044.7016 251.8181 -113390.9206 949.1160 1.2554 0.0000 35057.7848 -53500.5646 307.1545 -88558.3494 -53317.3473 307.7013 -12449.3020 -121.5159 454833.9659 -11.2437 -14.6815 SMD 3637500 -17.0327 -10.8338 -29.3417 0 0 -115.008 PRESSURE: 3637500 -11944.7 -102.477 -150.402 -102.477 -11968.3 -74.0194 -134.353 -90.1187 -13990.6 GPRESSURE: 3637500 400.344 -153.817 -132.361 -36.7461 146.177 -161.627 -202.244 -93.0402 -1624.06 PRESSAVG: 3637500 700.844 29.6599 -68.6573 29.6599 501.019 -31.199 -49.518 -43.4471 -1167.74 GPRESSAVG: 3637500 692.618 36.8897 -66.4208 27.9213 503.018 -30.4259 -51.4182 -52.069 -1165.73 ENERGY: 3637500 6295.6984 12231.3959 4991.7868 253.0242 -113606.3515 1107.1313 1.7293 0.0000 35159.7391 -53565.8466 308.0478 -88725.5856 -53372.1378 307.2081 -12634.4966 -359.1800 454635.8824 11.3756 9.9701 SMD 3637600 -17.4595 -10.6395 -29.3451 0 0 -114.845 PRESSURE: 3637600 -11542.8 32.4792 -34.9529 32.4792 -10856.2 -140.707 -7.12104 -152.873 -13408 GPRESSURE: 3637600 751.045 62.363 -34.2217 -199.9 908.145 92.1217 117.317 21.4952 -1164.9 PRESSAVG: 3637600 623.095 20.871 -13.6702 20.871 525.683 -17.9367 3.84361 -27.658 -1161.16 GPRESSAVG: 3637600 625.952 19.0898 -2.26164 30.5991 525.832 -19.7827 14.4121 -27.1223 -1165.34 ENERGY: 3637600 6333.9107 12286.0905 5041.0997 259.9629 -113461.1014 1053.6646 1.8623 0.0000 34925.2871 -53559.2237 305.9936 -88484.5108 -53371.6376 307.5317 -11935.6505 164.7627 455207.2299 -4.1259 -4.5182 SMD 3637700 -17.5527 -10.5053 -29.7089 0 0 -89.6339 PRESSURE: 3637700 -11372.9 389.019 -230.622 389.019 -11388.6 -145.924 -214.304 -162.637 -14040.6 GPRESSURE: 3637700 556.354 74.3269 29.5313 110.757 382.14 -66.8988 133.993 76.6391 -1902.52 PRESSAVG: 3637700 721.644 18.1579 39.5601 18.1579 403.402 -59.7235 60.8118 -72.5137 -1171.02 GPRESSAVG: 3637700 719.578 31.543 30.5646 11.0087 407.747 -61.7072 52.0588 -59.8012 -1172.63 ENERGY: 3637700 6318.8053 12250.8891 5074.6698 262.1262 -113238.2798 1017.9922 1.5172 0.0000 34849.2119 -53463.0681 305.3271 -88312.2799 -53276.7513 306.9582 -12267.3586 -321.3425 455725.5952 -15.3257 -15.1023 SMD 3637800 -17.1221 -10.6813 -29.2128 0 0 -124.176 PRESSURE: 3637800 -11322.7 285.753 47.9025 285.753 -11550.2 -271.176 58.763 -287.13 -13705.8 GPRESSURE: 3637800 750.116 112.383 78.5957 12.66 411.688 -207.909 192.779 -161.961 -1659.19 PRESSAVG: 3637800 728.267 74.3364 77.2514 74.3364 444.722 -136.364 88.3777 -153.168 -1262.15 GPRESSAVG: 3637800 725.818 60.4023 78.2204 91.0497 448.21 -126.601 86.0937 -167.159 -1265.9 ENERGY: 3637800 6322.8531 12054.6439 5071.2441 244.5009 -113342.9930 1212.8415 0.9636 0.0000 34994.8393 -53441.1066 306.6030 -88435.9459 -53257.9696 306.8870 -12192.9004 -165.7942 455551.1449 -29.7198 -30.6251 SMD 3637900 -17.7787 -10.6268 -29.2577 0 0 -121.122 PRESSURE: 3637900 -11702.2 366.145 138.082 366.145 -11763.5 249.244 147.396 238.103 -13586.9 GPRESSURE: 3637900 673.488 149.786 107.003 82.339 249.219 19.7643 214.021 30.8605 -1570.62 PRESSAVG: 3637900 766.146 78.5983 36.3756 78.5983 476.341 -42.6278 48.1603 -54.9977 -1207.77 GPRESSAVG: 3637900 769.648 83.8955 40.7799 70.7279 476.453 -39.3238 50.7242 -61.554 -1203.2 ENERGY: 3637900 6309.6545 12185.7983 5094.8662 261.3113 -113289.0571 1107.1005 1.0337 0.0000 34880.2957 -53448.9969 305.5995 -88329.2926 -53264.9000 307.2553 -12350.8819 -215.9723 455797.8388 11.5727 14.3001 SMD 3638000 -18.0045 -10.763 -29.2836 0 0 -119.393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3638000 -11455.2 -190.409 278.088 -190.409 -11904.7 159.954 280.005 151.652 -13436.9 GPRESSURE: 3638000 762.275 84.2756 85.5796 7.23467 436.708 -87.7209 217.008 -107.599 -1360.72 PRESSAVG: 3638000 783.244 37.6288 90.9598 37.6288 491.834 -28.6032 94.4901 -37.0534 -1337.58 GPRESSAVG: 3638000 781.055 41.565 98.4902 44.4316 486.556 -35.2507 96.5021 -26.2471 -1334.83 TIMING: 3638000 CPU: 84676.2, 0.0232864/step Wall: 84676.2, 0.0232864/step, 15.2785 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3638000 6216.8903 12336.8527 4996.9848 257.7996 -113617.0449 1254.0812 0.9561 0.0000 35067.2500 -53486.2302 307.2374 -88553.4802 -53293.4458 307.5744 -12265.5995 -53.9112 454517.5388 -20.8348 -22.4069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3638000 WRITING COORDINATES TO DCD FILE AT STEP 3638000 WRITING COORDINATES TO RESTART FILE AT STEP 3638000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3638000 FINISHED WRITING RESTART VELOCITIES SMD 3638100 -18.0221 -10.8411 -29.6734 0 0 -92.3777 PRESSURE: 3638100 -10951.7 166.499 270.196 166.499 -11893.5 -125.666 275.138 -131.946 -12932.8 GPRESSURE: 3638100 1132.64 225.392 112.217 243.502 788.289 -163.984 -84.2844 -184.329 -665.352 PRESSAVG: 3638100 785.256 19.9481 -52.614 19.9481 403.742 -74.8326 -47.2429 -82.744 -1226.19 GPRESSAVG: 3638100 782.3 12.516 -64.5682 12.2569 405.406 -75.3495 -42.6266 -74.4388 -1226.65 ENERGY: 3638100 6232.6976 12162.5249 5006.4058 230.0518 -113530.0485 1342.6179 0.2451 0.0000 35039.4038 -53516.1016 306.9935 -88555.5054 -53339.3937 307.6622 -11926.0162 418.5271 454410.1186 -12.3974 -12.9814 SMD 3638200 -18.0941 -11.1272 -29.9131 0 0 -75.7974 PRESSURE: 3638200 -11936.5 -248.564 305.282 -248.564 -12552.7 404.176 300.392 411.541 -13901.5 GPRESSURE: 3638200 165.098 7.91077 369.42 -129.604 20.2003 430.269 139.954 213.297 -1642.22 PRESSAVG: 3638200 756.102 130.177 129.342 130.177 434.55 -32.5221 130.235 -34.7202 -1212.52 GPRESSAVG: 3638200 751.73 133.518 128.138 133.902 449.311 -31.6061 126.117 -39.886 -1220.16 ENERGY: 3638200 6391.2845 12182.5415 5018.7045 227.8251 -113614.5952 1343.2960 2.0650 0.0000 34915.3171 -53533.5616 305.9063 -88448.8787 -53351.3234 307.6410 -12796.9279 -485.6397 455125.0823 -7.2898 -6.3721 SMD 3638300 -18.1649 -10.5277 -30.0598 0 0 -65.6681 PRESSURE: 3638300 -11403.5 -355.871 394.385 -355.871 -11808.3 -72.4731 401.121 -69.792 -13532.8 GPRESSURE: 3638300 785.626 -83.0109 118.344 -308.548 180.341 203.974 183.634 -97.3951 -1249.62 PRESSAVG: 3638300 897.663 -60.1591 16.3713 -60.1591 427.99 0.226323 18.3447 6.45732 -1285.7 GPRESSAVG: 3638300 907.085 -56.3185 28.7677 -61.8964 412.92 -5.72396 18.7772 10.5668 -1280.95 ENERGY: 3638300 6261.1802 12182.8978 5068.8512 247.8864 -113394.1758 1057.4686 1.9634 0.0000 35014.5089 -53559.4193 306.7753 -88573.9282 -53374.2695 307.2562 -12248.2095 -94.5524 456072.4057 13.3185 13.0187 SMD 3638400 -17.7293 -10.9722 -30.1689 0 0 -58.1634 PRESSURE: 3638400 -11781.5 -70.6888 243.661 -70.6888 -11310.4 -106.261 250.905 -108.697 -13573.1 GPRESSURE: 3638400 561.097 -124.322 87.4453 -114.809 709.955 -27.4763 207.475 -61.9623 -1351.73 PRESSAVG: 3638400 747.471 -26.1674 61.626 -26.1674 486.236 59.5743 67.298 61.0033 -1163.76 GPRESSAVG: 3638400 747.621 -34.987 49.886 -22.5702 479.518 56.765 69.7631 62.6554 -1166.01 ENERGY: 3638400 6316.0296 12082.3109 5041.6925 251.1722 -113896.4372 1501.7339 1.4980 0.0000 35108.6099 -53593.3902 307.5998 -88702.0001 -53407.8636 307.4532 -12221.6601 -26.8918 454602.7528 23.3165 20.3767 SMD 3638500 -17.1276 -10.616 -30.0578 0 0 -65.9483 PRESSURE: 3638500 -11593 -374.978 -33.358 -374.978 -11839.1 178.782 -19.7331 175.957 -13427.8 GPRESSURE: 3638500 657.989 -173.372 152.641 -156.813 485.687 71.0623 -94.7536 101.547 -1350.14 PRESSAVG: 3638500 731.738 -31.8961 61.8535 -31.8961 556.348 -46.8332 71.6192 -49.4403 -1225.61 GPRESSAVG: 3638500 725.966 -32.4927 65.0263 -38.1598 568.579 -36.9865 74.1354 -58.5886 -1230.45 ENERGY: 3638500 6388.4018 12249.4065 5068.1842 270.9613 -113762.3015 1277.2353 0.6267 0.0000 34918.8474 -53588.6383 305.9372 -88507.4857 -53407.5618 306.8297 -12286.6118 -68.8209 455731.7720 20.8270 21.3637 SMD 3638600 -17.4804 -10.2805 -29.3022 0 0 -118.514 PRESSURE: 3638600 -11704.6 -350.902 145.792 -350.902 -11818.2 516.813 155.905 513.029 -13584.3 GPRESSURE: 3638600 508.329 -121.132 -69.2938 -70.3685 261.418 292.089 5.33388 265.002 -1713.49 PRESSAVG: 3638600 726.245 -47.8777 105.423 -47.8777 480.39 124.262 119.046 120.41 -1260.82 GPRESSAVG: 3638600 730.4 -43.027 103.916 -49.8201 479.664 125.229 118.109 120.302 -1257.76 ENERGY: 3638600 6357.8260 12128.8168 5128.7245 250.0200 -113632.9043 1199.3653 0.9773 0.0000 34998.3050 -53568.8694 306.6334 -88567.1744 -53389.8576 307.0270 -12369.0497 -314.5825 455211.2045 -18.0604 -15.8972 SMD 3638700 -17.792 -10.4508 -29.1674 0 0 -127.953 PRESSURE: 3638700 -11520.6 180.996 -36.1674 180.996 -11554.3 668.167 -33.3785 659.055 -13118.8 GPRESSURE: 3638700 530.342 64.7955 146.098 43.4789 614.251 569.744 4.5467 394.158 -1133.95 PRESSAVG: 3638700 811.755 -41.5574 86.923 -41.5574 421.015 88.8547 96.5315 81.4953 -1241.43 GPRESSAVG: 3638700 810.213 -45.23 93.6758 -43.8506 420.197 73.7373 94.4724 84.2649 -1233.59 ENERGY: 3638700 6326.9811 12133.0895 5077.2027 255.0838 -113861.2078 1356.9677 1.7031 0.0000 35176.8039 -53533.3761 308.1973 -88710.1800 -53349.5095 307.1793 -12064.5623 3.5495 455247.2180 -2.8872 -1.0601 SMD 3638800 -17.8353 -10.5172 -29.2906 0 0 -119.461 PRESSURE: 3638800 -11399.7 -98.4077 332.082 -98.4077 -12334.1 299.988 335.23 285.711 -13169.6 GPRESSURE: 3638800 1112.52 -9.21109 347.489 -98.4388 170.637 332.723 289.853 233.758 -940.345 PRESSAVG: 3638800 670.245 -73.4321 84.99 -73.4321 453.02 87.1829 84.4896 75.9328 -1096.79 GPRESSAVG: 3638800 676.221 -70.2979 89.2985 -74.1486 455.214 96.8815 87.115 69.5201 -1093.76 ENERGY: 3638800 6358.2714 11987.0792 5098.7913 230.7095 -113614.7423 1166.9788 3.6565 0.0000 35299.2856 -53469.9700 309.2704 -88769.2557 -53287.1412 308.2274 -12301.1272 114.2700 456558.2347 8.8257 12.5570 SMD 3638900 -17.6038 -10.5746 -29.5016 0 0 -104.869 PRESSURE: 3638900 -11266.2 117.522 166.582 117.522 -11939.6 245.49 181.435 247.069 -12778 GPRESSURE: 3638900 793.896 94.9471 246.094 187.481 260.588 183.81 171.93 59.4543 -843.099 PRESSAVG: 3638900 857.54 16.2018 20.5413 16.2018 355.125 123.858 32.3094 117.315 -1132.58 GPRESSAVG: 3638900 846.693 14.139 14.496 9.74369 355.146 126.974 25.2486 115.419 -1134.83 ENERGY: 3638900 6419.2384 12281.2762 5028.0371 245.3748 -113883.6861 1537.3380 4.8294 0.0000 34955.1163 -53412.4758 306.2550 -88367.5921 -53232.4566 307.4222 -11994.5952 70.4615 456355.1703 26.6953 22.3351 SMD 3639000 -17.2461 -10.4144 -29.891 0 0 -77.8834 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3639000 -11551.5 52.204 38.8333 52.204 -11760.1 304.645 60.2513 305.458 -12570.6 GPRESSURE: 3639000 714.059 104.341 18.4221 -0.00328481 550.441 275.794 9.51501 175.802 -680.705 PRESSAVG: 3639000 588.539 9.09699 30.2985 9.09699 468.317 87.3281 49.2106 89.6915 -1011.98 GPRESSAVG: 3639000 598.168 6.08472 22.821 28.1531 466.63 73.5554 44.7571 98.7941 -1015.31 TIMING: 3639000 CPU: 84699.5, 0.0233637/step Wall: 84699.5, 0.0233637/step, 15.3227 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3639000 6346.7850 12150.4577 5030.2698 230.2098 -113822.1159 1398.1980 2.1559 0.0000 35290.2107 -53373.8291 309.1909 -88664.0399 -53192.8258 307.7878 -11960.7385 194.5982 456617.6248 14.9572 16.4944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3639000 WRITING COORDINATES TO DCD FILE AT STEP 3639000 WRITING COORDINATES TO RESTART FILE AT STEP 3639000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3639000 FINISHED WRITING RESTART VELOCITIES SMD 3639100 -16.9177 -10.1025 -29.8975 0 0 -77.5029 PRESSURE: 3639100 -11553.1 133.904 203.599 133.904 -12304.1 111.792 230.592 115.909 -13665.6 GPRESSURE: 3639100 616.246 -127.827 63.2799 267.251 162.905 -137.967 91.8784 120.518 -1493.16 PRESSAVG: 3639100 605.496 -30.4235 -17.6016 -30.4235 473.609 124.809 5.71162 128.485 -1096.57 GPRESSAVG: 3639100 602.345 -26.2153 -15.9763 -46.5014 484.054 127.263 19.74 119.316 -1097.1 ENERGY: 3639100 6430.7233 12226.3298 5061.4478 236.6303 -113775.8168 1282.6538 2.4527 0.0000 35145.9414 -53389.6378 307.9269 -88535.5792 -53204.4975 307.9741 -12507.5938 -238.0028 456128.7941 -5.8207 -3.5665 SMD 3639200 -16.9746 -10.0846 -29.5939 0 0 -98.6698 PRESSURE: 3639200 -12004 246.919 34.8915 246.919 -12049.9 230.475 74.1592 240.503 -13203.3 GPRESSURE: 3639200 227.389 259.72 61.5192 339.631 209.744 5.53756 59.9674 204.448 -1224.85 PRESSAVG: 3639200 659.485 5.41766 65.6795 5.41766 456.342 67.313 97.7637 74.308 -1058.23 GPRESSAVG: 3639200 662.708 12.0456 75.4684 6.82979 443.78 70.9332 89.0007 83.0966 -1058.11 ENERGY: 3639200 6362.2271 12082.7846 5012.1720 231.4848 -113558.1919 1347.7641 2.9344 0.0000 35064.9687 -53453.8563 307.2174 -88518.8249 -53266.7408 308.0923 -12419.0649 -262.5726 456907.9900 19.1975 16.1257 SMD 3639300 -17.1868 -10.3903 -29.5485 0 0 -101.892 PRESSURE: 3639300 -11508.8 -75.2861 130.687 -75.2861 -11753.1 219.582 145.11 219.456 -13332.9 GPRESSURE: 3639300 636.07 -185.896 30.4736 -84.097 668.741 44.9 31.7981 -9.42378 -1227.9 PRESSAVG: 3639300 613.195 -48.7571 71.0854 -48.7571 354.004 112.518 96.1766 118.587 -941.953 GPRESSAVG: 3639300 603.428 -59.4413 59.3299 -40.3502 361.969 115.153 102.552 112.438 -941.961 ENERGY: 3639300 6285.6917 12172.1890 5006.4998 264.7232 -113787.9908 1439.4224 1.1832 0.0000 35184.8321 -53433.4495 308.2676 -88618.2816 -53247.2403 307.5458 -12198.2635 25.6354 455664.5312 8.4156 7.8120 SMD 3639400 -17.654 -11.0102 -29.9087 0 0 -76.9356 PRESSURE: 3639400 -12082 -36.3361 162.697 -36.3361 -11045.8 -13.5786 182.302 -16.6787 -13021 GPRESSURE: 3639400 193.92 -114.486 34.2544 -159.809 881.755 12.1802 174.477 -47.9677 -1198.57 PRESSAVG: 3639400 608.912 17.5038 -54.548 17.5038 417.093 36.6861 -33.6782 37.2373 -1125.99 GPRESSAVG: 3639400 620.101 21.3986 -48.5307 17.1019 416.353 39.8051 -32.9406 38.7099 -1119.09 ENERGY: 3639400 6309.1385 12207.9140 5025.2516 245.5639 -113456.3434 1307.6214 1.8054 0.0000 34987.9507 -53371.0979 306.5427 -88359.0487 -53184.4584 307.8415 -12049.5937 -40.9665 457153.7506 -33.3298 -27.5464 SMD 3639500 -17.7632 -11.5076 -30.3176 0 0 -48.5905 PRESSURE: 3639500 -11890 -11.0589 -130.593 -11.0589 -11877.1 -133.64 -116.86 -128.86 -13412.2 GPRESSURE: 3639500 399.691 6.53091 -165.46 190.116 475.706 -146.681 -12.8343 -24.0083 -1460.76 PRESSAVG: 3639500 539.451 38.1999 1.66036 38.1999 492.436 -21.5777 19.1922 -21.1272 -997.41 GPRESSAVG: 3639500 542.377 37.1287 3.05963 31.8693 486.923 -20.7801 11.9595 -19.5739 -1004.33 ENERGY: 3639500 6328.9824 12278.3131 5027.7104 237.5828 -113746.5166 1289.9119 2.1854 0.0000 35159.4724 -53422.3583 308.0454 -88581.8307 -53230.4678 307.3250 -12393.0882 -195.1216 457387.3143 11.4922 8.3231 SMD 3639600 -17.7709 -11.4509 -30.4615 0 0 -38.6673 PRESSURE: 3639600 -11883.2 9.03907 43.3493 9.03907 -11556.2 -572.222 51.734 -575.398 -12843.6 GPRESSURE: 3639600 740.362 104.821 87.2627 77.7371 704.665 -499.738 257.036 -318.254 -917.406 PRESSAVG: 3639600 577.545 -17.2417 42.2735 -17.2417 403.282 17.7168 49.0372 16.7633 -992.957 GPRESSAVG: 3639600 563.347 -8.58043 34.9082 -7.73157 399.867 16.7072 60.7728 19.4886 -986.811 ENERGY: 3639600 6288.9892 12212.9155 5022.6246 242.3751 -113727.1335 1394.5820 1.8432 0.0000 35084.0520 -53479.7518 307.3846 -88563.8038 -53296.5676 307.8057 -12094.3134 175.8735 456058.8736 -4.0435 -7.8655 SMD 3639700 -17.7918 -11.5044 -30.5304 0 0 -33.9456 PRESSURE: 3639700 -11768.7 120.462 -296.407 120.462 -12099.3 -675.936 -282.586 -675.591 -12399.2 GPRESSURE: 3639700 664.204 77.8121 -95.6359 180.738 193.771 -451.736 -267.529 -269.535 -828.316 PRESSAVG: 3639700 564.538 72.0051 -5.69959 72.0051 417.654 -168.964 8.89469 -170.959 -1045.31 GPRESSAVG: 3639700 572.317 75.3694 6.49218 68.2092 417.209 -164.406 -3.33779 -182.564 -1050.85 ENERGY: 3639700 6342.8699 12160.7835 5007.6073 239.3467 -113494.2928 1212.6373 1.9414 0.0000 35033.0460 -53496.0607 306.9378 -88529.1067 -53315.1803 307.3150 -12089.0620 9.8860 456541.3222 -21.0397 -20.4421 SMD 3639800 -18.1989 -11.6134 -30.6574 0 0 -25.1908 PRESSURE: 3639800 -11735 -23.5984 -13.6637 -23.5984 -11881.5 -61.4546 -0.605883 -73.031 -13088.2 GPRESSURE: 3639800 773.462 123.584 9.92951 136.212 745.343 -3.25326 55.0695 151.045 -1084 PRESSAVG: 3639800 581.258 74.9975 3.66727 74.9975 352.195 1.20818 19.4534 -4.65929 -892.516 GPRESSAVG: 3639800 588.115 57.7715 0.145629 64.9713 356.355 -3.84482 21.6934 7.17622 -892.036 ENERGY: 3639800 6424.2728 12227.3302 5057.3622 233.7312 -113572.4585 1293.3966 1.9376 0.0000 34878.8287 -53455.5993 305.5866 -88334.4280 -53278.8293 307.1740 -12234.9210 144.9357 454956.0494 13.6458 17.4779 SMD 3639900 -18.7422 -11.5912 -30.8554 0 0 -11.5027 PRESSURE: 3639900 -11682.4 -216.658 -310.786 -216.658 -11745 -17.1262 -297.176 -18.5916 -13009.6 GPRESSURE: 3639900 818.61 -95.6532 -234.782 66.4401 793.889 73.9993 -186.114 9.94987 -795.529 PRESSAVG: 3639900 598.068 20.0298 -92.8348 20.0298 495.307 -20.6295 -77.6747 -27.9112 -1116.71 GPRESSAVG: 3639900 591.849 21.374 -90.0991 24.3098 497.563 -20.9757 -69.2774 -31.1547 -1115.97 ENERGY: 3639900 6324.7960 12211.7691 4994.7713 241.1015 -113538.2443 1378.9374 1.7843 0.0000 34961.3848 -53423.6999 306.3099 -88385.0847 -53234.3978 307.4941 -12145.6608 272.3232 455247.2097 -7.7799 -8.8540 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3640000 -19.1417 -11.455 -30.6113 0 0 -28.5323 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3640000 WRITING COORDINATES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3640000 -11825.8 122.637 -253.936 122.637 -12332.3 -264.83 -229.498 -271.085 -13872.7 GPRESSURE: 3640000 424.359 -127.576 -11.6663 -7.15582 186.575 -314.827 132.877 -403.863 -1710.98 PRESSAVG: 3640000 643.707 40.1468 142.266 40.1468 450.23 20.1969 161.367 19.3665 -1063.59 GPRESSAVG: 3640000 639.977 39.5141 143.531 49.0843 445.035 14.5998 161.23 19.5887 -1062.53 TIMING: 3640000 CPU: 84722.8, 0.0233048/step Wall: 84722.8, 0.0233048/step, 15.2776 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640000 6372.1804 12278.4611 5012.6130 244.7491 -113216.0775 1093.7743 3.9211 0.0000 35001.6867 -53208.6919 306.6630 -88210.3786 -53020.8760 307.7361 -12676.9766 -366.6820 457121.5934 10.1157 7.4938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3640000 SMD 3640100 -19.0016 -11.7378 -30.8187 0 0 -14.1934 PRESSURE: 3640100 -11102.1 332.195 -185.36 332.195 -11484.1 -71.9419 -172.45 -79.9224 -12938.4 GPRESSURE: 3640100 1388.86 241.686 134.455 155.992 1009.32 -184.265 -30.6318 -134.167 -899.201 PRESSAVG: 3640100 753.823 -2.65552 -30.3864 -2.65552 383.631 -70.6686 -10.3827 -77.1943 -1203.43 GPRESSAVG: 3640100 755.734 -2.44455 -30.8094 -11.004 386.276 -62.2225 -18.7296 -73.8894 -1206.78 ENERGY: 3640100 6401.2200 12240.1350 5018.4231 238.1635 -113730.9517 1494.6612 3.9743 0.0000 35202.8786 -53131.4960 308.4257 -88334.3745 -52950.2329 308.0618 -11841.5242 499.6577 455617.9542 -21.9921 -21.5886 SMD 3640200 -18.8129 -11.6139 -30.8099 0 0 -14.8753 PRESSURE: 3640200 -12024.1 421.976 -324.031 421.976 -11728.9 -39.9323 -309.455 -49.5469 -13658.7 GPRESSURE: 3640200 228.341 304.078 -117.896 151.996 420.438 -28.7428 -110.693 -146.353 -1555.66 PRESSAVG: 3640200 716.808 146.069 3.31383 146.069 418.27 -33.7295 19.3499 -41.022 -1109.51 GPRESSAVG: 3640200 716.116 145.844 -0.45673 153.939 423.925 -32.6762 22.2039 -45.3865 -1115.5 ENERGY: 3640200 6326.3074 12157.6201 5052.5868 268.0373 -113405.0150 1272.0755 2.8182 0.0000 35084.2743 -53241.2955 307.3866 -88325.5698 -53059.0275 308.3857 -12470.5806 -302.2945 456174.7385 8.5209 8.1814 LDB: ============= START OF LOAD BALANCING ============== 84771.9 LDB: ============== END OF LOAD BALANCING =============== 84771.9 SMD 3640300 -18.5727 -11.6634 -31.0608 0 -0 2.48463 PRESSURE: 3640300 -11562.1 83.463 -32.6962 83.463 -11510 145.661 -24.5606 131.289 -12712.2 GPRESSURE: 3640300 599.903 122.744 -37.4251 220.565 914.354 146.665 43.441 -58.9116 -804.052 PRESSAVG: 3640300 593.682 117.941 46.75 117.941 438.547 16.7559 57.3954 3.47515 -1102.98 GPRESSAVG: 3640300 594.936 129.678 47.2836 111.257 436.844 13.2464 52.5077 3.35046 -1098.57 ENERGY: 3640300 6286.8104 12289.1308 5031.5132 245.5505 -113528.6705 1253.4943 1.8147 0.0000 35185.8055 -53234.5511 308.2761 -88420.3566 -53052.6046 308.2010 -11928.0835 236.7349 456190.2138 -23.5854 -22.2642 LDB: ============= START OF LOAD BALANCING ============== 84774.2 LDB: TIME 84774.2 LOAD: AVG 1.53742 MAX 1.5799 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25739 LDB: TIME 84774.2 LOAD: AVG 1.53742 MAX 1.5799 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25739 LDB: ============== END OF LOAD BALANCING =============== 84774.2 SMD 3640400 -18.3895 -11.7006 -31.1293 0 -0 7.17955 PRESSURE: 3640400 -11792.6 -197.478 -16.6062 -197.478 -12212.1 -262.988 -12.5004 -272.077 -13325.2 GPRESSURE: 3640400 540.068 -130.546 21.7379 -225.943 26.433 -122.811 35.1352 -201.231 -1189.37 PRESSAVG: 3640400 649.259 9.6319 -2.31893 9.6319 414.662 25.5 4.54152 13.0972 -1006.55 GPRESSAVG: 3640400 656.844 7.10445 -1.55147 22.3827 417.143 29.7083 9.62235 17.7012 -1007.09 ENERGY: 3640400 6341.3947 12338.4643 5039.9701 223.0160 -113425.5065 1221.3025 1.2921 0.0000 34984.1438 -53275.9229 306.5093 -88260.0668 -53088.3845 308.1920 -12443.3187 -207.6221 456306.9261 19.1239 22.2999 SMD 3640500 -18.6929 -11.9409 -31.1891 0 -0 11.26 PRESSURE: 3640500 -11497.4 471.686 232.31 471.686 -11536.6 238.044 252.978 232.344 -13447.2 GPRESSURE: 3640500 734.995 196.382 294.123 235.235 605.654 136.42 346.29 27.8997 -1086.1 PRESSAVG: 3640500 636.82 9.60077 153.638 9.60077 526.892 -1.90377 164.319 -9.74644 -1087.07 GPRESSAVG: 3640500 638.515 6.88954 147.616 -0.565055 519.841 -4.33502 161.39 -13.7074 -1086.63 ENERGY: 3640500 6320.3165 12173.5392 5014.0331 260.4077 -113822.6881 1441.9633 2.1739 0.0000 35291.3180 -53318.9364 309.2006 -88610.2543 -53131.6524 307.9459 -12160.3985 84.8511 456028.3900 25.5457 23.9100 SMD 3640600 -18.8833 -12.1189 -30.9261 0 0 -7.07937 PRESSURE: 3640600 -11568.7 -28.7731 332.653 -28.7731 -11666.7 70.7982 367.545 63.649 -13332 GPRESSURE: 3640600 541.654 160.708 262.817 132.645 667.442 -48.8157 263.954 -70.0939 -1069.17 PRESSAVG: 3640600 712.923 -9.34972 139.669 -9.34972 401.923 72.7835 169.885 64.115 -1166.81 GPRESSAVG: 3640600 705.028 -4.982 139.071 -16.1216 402.375 80.2762 169.261 57.5508 -1162 ENERGY: 3640600 6407.7138 12262.7935 5057.9773 239.7647 -113371.1051 1246.7366 2.9806 0.0000 34714.5127 -53438.6259 304.1470 -88153.1386 -53259.6054 308.0337 -12189.0917 46.6435 455882.8139 -17.3230 -18.2003 SMD 3640700 -18.9689 -11.8917 -31.0133 0 0 -1.09038 PRESSURE: 3640700 -11668.2 129.507 212.3 129.507 -11834.9 -187.379 248.472 -198.804 -13396.6 GPRESSURE: 3640700 602.029 137.589 -109.693 102.219 496.271 -169.961 116.396 -100.411 -950.296 PRESSAVG: 3640700 689.39 42.0239 -36.0026 42.0239 444.017 -9.31641 1.21857 -18.0008 -1105.95 GPRESSAVG: 3640700 695.428 38.0829 -30.0885 49.8077 452.521 -18.7835 0.468562 -8.79079 -1115.94 ENERGY: 3640700 6380.7542 12288.6732 4985.3080 244.9964 -113499.2620 1190.0741 3.4313 0.0000 35056.2905 -53349.7343 307.1414 -88406.0249 -53170.3922 307.0668 -12299.9305 49.3350 456084.0546 9.1514 10.6690 SMD 3640800 -18.8814 -11.4483 -31.5788 0 -0 38.1278 PRESSURE: 3640800 -11816.7 -56.6526 175.669 -56.6526 -12007 57.7278 201.697 51.406 -13163.3 GPRESSURE: 3640800 584.622 63.3487 -21.9859 -73.5331 256.327 -17.3718 129.622 227.833 -1117.45 PRESSAVG: 3640800 676.019 -73.66 35.9379 -73.66 397.272 7.32045 63.977 -0.583268 -1117.79 GPRESSAVG: 3640800 671.577 -63.033 22.9158 -62.1129 388.993 5.97879 71.5011 -0.00509738 -1113.46 ENERGY: 3640800 6391.7625 12124.0078 5036.3261 260.9994 -113440.2983 1083.1244 2.0090 0.0000 35143.3543 -53398.7148 307.9042 -88542.0691 -53220.2806 307.1596 -12328.9993 -92.1675 455734.4917 -14.8318 -17.6290 SMD 3640900 -18.6415 -11.5577 -30.8772 0 0 -10.6882 PRESSURE: 3640900 -11740.4 -59.7751 -436.746 -59.7751 -12382.4 123.868 -430.877 118.922 -13016.4 GPRESSURE: 3640900 733.617 -148.17 -240.125 109.675 81.8066 230.697 -137.946 194.222 -941.978 PRESSAVG: 3640900 629.288 -4.38195 -0.304019 -4.38195 368.145 -15.6905 19.1608 -21.3524 -1049.74 GPRESSAVG: 3640900 636.181 -13.1509 6.87826 -13.3224 371.34 -19.7962 19.6647 -24.4665 -1058.8 ENERGY: 3640900 6439.6148 12308.2818 5003.4060 247.1360 -113532.5305 1206.4523 1.2378 0.0000 34991.1070 -53335.2948 306.5703 -88326.4018 -53162.6642 307.1208 -12379.7242 -42.1846 455159.1510 -17.4347 -17.0925 SMD 3641000 -18.4644 -11.3304 -30.736 0 0 -20.5658 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3641000 -11659.3 -41.2453 -215.192 -41.2453 -11860.2 261.854 -206.737 247 -13741.4 GPRESSURE: 3641000 864.144 78.2029 -41.0576 131.885 466.99 309.537 -12.2179 293.494 -1325.16 PRESSAVG: 3641000 594.976 -0.812512 -83.8015 -0.812512 463.85 -21.8192 -80.9425 -33.6941 -1143.52 GPRESSAVG: 3641000 585.754 2.40874 -79.8426 -4.48796 466.26 -28.0291 -81.1133 -29.3532 -1130.68 TIMING: 3641000 CPU: 84746.2, 0.0234085/step Wall: 84746.2, 0.0234085/step, 15.3391 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3641000 6361.5780 12287.7288 5002.5204 253.7644 -113759.7638 1282.5408 1.2340 0.0000 35316.2407 -53254.1568 309.4189 -88570.3975 -53069.3522 307.6896 -12420.2999 1.9916 455518.5073 -28.2318 -26.2223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3641000 WRITING COORDINATES TO DCD FILE AT STEP 3641000 WRITING COORDINATES TO RESTART FILE AT STEP 3641000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3641000 FINISHED WRITING RESTART VELOCITIES SMD 3641100 -18.2605 -11.1843 -30.477 0 0 -38.6331 PRESSURE: 3641100 -11556.8 -72.6829 113.289 -72.6829 -11605.3 141.368 120.353 126.865 -13204.3 GPRESSURE: 3641100 761.096 30.6243 -2.35087 152.558 483.745 120.041 93.9172 201.979 -1217.33 PRESSAVG: 3641100 720.307 -8.08719 -137.767 -8.08719 464.041 24.9104 -128.687 10.8762 -1060.52 GPRESSAVG: 3641100 718.444 -4.16148 -139.003 -17.2475 464.807 45.5192 -132.844 -1.55073 -1060.52 ENERGY: 3641100 6485.0908 12307.0936 5008.8770 242.6666 -113609.0864 1294.0344 2.0525 0.0000 35046.5063 -53222.7651 307.0557 -88269.2714 -53039.2351 308.3627 -12122.1536 9.1693 455338.9860 41.2762 40.9119 SMD 3641200 -18.1513 -11.0334 -30.3082 0 0 -50.4313 PRESSURE: 3641200 -11634.4 -296.259 -185.529 -296.259 -12007.8 -416.972 -175.527 -423.631 -12857 GPRESSURE: 3641200 644.447 -155.367 -99.3432 -161.81 187.926 -163.417 -14.9908 -373.921 -1057.27 PRESSAVG: 3641200 655.093 -54.6216 -12.8363 -54.6216 406.154 -132.743 -5.49928 -142.723 -1116.87 GPRESSAVG: 3641200 655.348 -65.0755 -11.1315 -36.4354 398.613 -147.882 -6.00459 -135.619 -1116.22 ENERGY: 3641200 6309.9505 12172.3296 5015.0398 253.1342 -113638.6663 1438.0793 2.2633 0.0000 35110.7848 -53337.0848 307.6189 -88447.8696 -53151.1338 307.7556 -12166.3953 -74.9660 455774.6429 -18.5407 -20.7540 SMD 3641300 -18.0034 -10.9419 -30.3032 0 0 -50.8447 PRESSURE: 3641300 -11449.2 264.047 13.2066 264.047 -11291.4 115.237 13.5153 105.866 -12865.8 GPRESSURE: 3641300 799.613 195.195 91.9838 203.069 971.609 60.1652 -71.7942 131.153 -605.216 PRESSAVG: 3641300 652.53 28.7294 -12.7967 28.7294 306.429 -73.2865 -2.98738 -80.7906 -1004.75 GPRESSAVG: 3641300 650.94 20.7913 -4.80511 29.3231 312.648 -68.9828 -0.564291 -82.8208 -1007.13 ENERGY: 3641300 6358.2126 12327.0012 4982.3721 253.2741 -114003.1072 1513.2544 2.0156 0.0000 35193.3949 -53373.5824 308.3426 -88566.9773 -53183.1583 308.3315 -11868.8118 388.6686 455320.2434 -15.2632 -14.5157 SMD 3641400 -17.9914 -10.9171 -30.6039 0 0 -30.0192 PRESSURE: 3641400 -12413.8 66.4524 228.895 66.4524 -12011.5 -47.667 234.677 -50.3478 -13619.7 GPRESSURE: 3641400 -171.701 -55.4969 51.6325 91.3719 56.4843 -122.729 93.3511 -214.451 -1457.6 PRESSAVG: 3641400 637.493 3.17219 -6.96223 3.17219 337.29 29.8636 0.927456 23.9655 -956.271 GPRESSAVG: 3641400 648.187 14.2421 -9.76333 -15.5936 337.536 22.516 -5.69926 21.1718 -961.155 ENERGY: 3641400 6332.2579 12210.2451 5021.9614 247.7409 -113458.0613 942.4440 2.6809 0.0000 35360.2991 -53340.4320 309.8049 -88700.7312 -53146.8777 308.5476 -12681.6830 -524.2726 456488.7481 6.1708 8.1894 SMD 3641500 -17.6256 -10.7091 -30.3965 0 0 -44.4978 PRESSURE: 3641500 -11031.8 -244.292 360.248 -244.292 -11959.9 21.0942 349.906 12.326 -13291.2 GPRESSURE: 3641500 906.435 -230.708 177.425 -176.367 307.195 -79.453 289.835 5.25244 -1011.88 PRESSAVG: 3641500 673.074 68.4918 88.8052 68.4918 418.056 -97.5628 83.3778 -102.631 -1058.5 GPRESSAVG: 3641500 668.237 77.9665 81.7643 72.5328 413.364 -88.8226 83.8798 -99.4319 -1059.8 ENERGY: 3641500 6410.8814 12261.6250 5084.1814 234.9080 -113900.8895 1280.6867 1.3282 0.0000 35279.2653 -53348.0135 309.0950 -88627.2789 -53162.9711 309.2296 -12094.3104 67.2507 455091.2797 10.8784 7.2654 SMD 3641600 -17.2187 -10.4651 -30.1612 0 0 -60.917 PRESSURE: 3641600 -11700 347.893 112.495 347.893 -12353.1 -202.711 123.822 -201.085 -13061.4 GPRESSURE: 3641600 443.977 273.926 13.0271 272.938 257.939 -90.4475 69.4885 -151.41 -906.631 PRESSAVG: 3641600 668.727 33.9609 37.797 33.9609 433.21 -76.847 39.2739 -84.2869 -1067.59 GPRESSAVG: 3641600 664.468 26.4033 42.9746 44.1274 446.275 -73.2583 37.1893 -77.2981 -1058.88 ENERGY: 3641600 6397.8816 12137.1813 5020.1561 257.1649 -113575.5978 1242.3896 1.2165 0.0000 35098.8304 -53420.7775 307.5141 -88519.6079 -53232.9737 308.5689 -12371.4974 -68.2384 456520.8835 11.4475 17.2873 SMD 3641700 -17.8891 -10.4585 -30.0549 0 0 -68.3775 PRESSURE: 3641700 -11845.2 138.022 240.727 138.022 -12441.2 242.087 233.772 243.441 -13593.7 GPRESSURE: 3641700 454.451 40.8498 153.784 218.135 139.567 227.162 234.434 216.578 -1544.82 PRESSAVG: 3641700 677.514 49.5634 88.3822 49.5634 339.812 -68.4793 89.1016 -64.281 -1074.82 GPRESSAVG: 3641700 680.843 49.6219 80.5459 48.0307 338.854 -71.6402 96.4523 -65.0027 -1083.74 ENERGY: 3641700 6394.4437 12192.7596 5039.2838 261.2836 -113669.8030 1177.3417 1.0336 0.0000 35174.0452 -53429.6118 308.1731 -88603.6570 -53246.5720 307.8287 -12626.7154 -316.9354 455809.6889 -19.1658 -21.3492 SMD 3641800 -18.3815 -10.2489 -29.9279 0 0 -77.2666 PRESSURE: 3641800 -10850.9 -218.583 385.972 -218.583 -11644.9 148.306 387.654 150.387 -12984.5 GPRESSURE: 3641800 943.412 -69.0903 522.872 -54.2979 868.207 145.225 333.707 105.606 -993.217 PRESSAVG: 3641800 784.933 28.0293 133.404 28.0293 459.882 -103.943 129.903 -102.335 -1185.27 GPRESSAVG: 3641800 786.687 17.1102 127.976 30.4469 445.131 -109.724 126.701 -96.8639 -1185.69 ENERGY: 3641800 6389.5121 12212.9182 5049.8323 261.2214 -113643.6756 1351.5836 1.9435 0.0000 35067.7298 -53308.9347 307.2416 -88376.6645 -53127.7501 308.0071 -11826.7465 272.8008 455600.7155 19.8496 15.3747 SMD 3641900 -18.588 -10.2619 -29.8096 0 0 -85.5535 PRESSURE: 3641900 -11122.1 1.34582 253.886 1.34582 -12067.8 -208.689 257.456 -207.046 -13111.9 GPRESSURE: 3641900 711.338 -164.922 178.848 12.477 443.891 -235.892 242.51 -126.291 -1085.25 PRESSAVG: 3641900 707.686 -81.0549 180.695 -81.0549 372.716 -51.5153 186.227 -52.1392 -1097.6 GPRESSAVG: 3641900 709.471 -70.0727 182.623 -78.7985 377.851 -45.1802 186.498 -58.4041 -1086.8 ENERGY: 3641900 6364.3029 12134.8034 5002.3734 239.8337 -113500.4015 1262.0925 0.2754 0.0000 35230.5341 -53266.1861 308.6680 -88496.7202 -53073.8841 308.1077 -12100.5739 23.3251 455303.2547 -5.7316 0.1742 SMD 3642000 -18.4068 -10.3387 -29.493 0 0 -107.626 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3642000 WRITING COORDINATES TO RESTART FILE AT STEP 3642000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3642000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3642000 -11351.1 41.3609 330.32 41.3609 -11476.8 230.001 335.168 232.713 -12914.4 GPRESSURE: 3642000 754.551 109.659 30.941 -58.1497 931.419 194.488 -7.98406 94.5124 -882.675 PRESSAVG: 3642000 657.516 -63.6915 111.88 -63.6915 441.687 65.1547 116.808 70.8874 -1069.53 GPRESSAVG: 3642000 655.335 -61.396 112.309 -56.4758 443.357 63.6839 115.962 66.5959 -1074.94 TIMING: 3642000 CPU: 84769.6, 0.0234015/step Wall: 84769.6, 0.0234015/step, 15.328 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3642000 6340.5939 12251.7036 4990.4655 239.7033 -113787.7477 1509.9302 1.6171 0.0000 35203.3485 -53250.3857 308.4298 -88453.7342 -53067.1295 309.0088 -11914.0644 267.7648 454727.0325 9.8907 7.9154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3642000 SMD 3642100 -18.2845 -10.448 -29.4715 0 0 -109.183 PRESSURE: 3642100 -11885.6 -238.059 -3.51038 -238.059 -11886 248.09 11.2488 249.563 -13448.1 GPRESSURE: 3642100 466.346 -147.02 -100.207 -68.5029 582.133 148.488 78.6218 238.328 -968.891 PRESSAVG: 3642100 639.999 1.19316 129.023 1.19316 490.939 65.5241 138.486 68.1219 -1097.07 GPRESSAVG: 3642100 638.454 -4.67537 123.983 -9.48483 492.721 60.7756 142.858 72.7751 -1092.76 ENERGY: 3642100 6351.4104 12149.4530 5004.0031 257.0975 -113688.7547 1265.2403 1.4661 0.0000 35358.6133 -53301.4710 309.7902 -88660.0843 -53119.0869 309.0895 -12406.5494 26.5294 455363.3746 11.2896 12.8039 SMD 3642200 -18.1929 -10.8187 -29.5856 0 0 -101.326 PRESSURE: 3642200 -11294.8 66.2154 268.311 66.2154 -12534 -216.234 274.783 -211.865 -13247.6 GPRESSURE: 3642200 924.819 -105.221 183.098 72.8208 12.8493 -294.424 90.2539 -64.5443 -945.759 PRESSAVG: 3642200 700.093 -62.7183 148.602 -62.7183 411.254 43.6461 163.569 43.8342 -1111.74 GPRESSAVG: 3642200 697.306 -66.8782 153.004 -60.0248 408.527 46.888 158.453 45.5752 -1111.82 ENERGY: 3642200 6377.0951 12326.5827 5045.2619 259.7248 -113850.8131 1285.0550 2.0781 0.0000 35197.1242 -53357.8913 308.3753 -88555.0155 -53178.5196 308.9073 -12358.7694 -2.6970 455501.2157 -0.1297 -1.9961 SMD 3642300 -18.3491 -11.0287 -30.0016 0 0 -72.4971 PRESSURE: 3642300 -11359.8 -247.608 76.1027 -247.608 -12079.4 -167.739 78.6657 -167.339 -13407.2 GPRESSURE: 3642300 775.138 154.742 -18.8723 -106.278 295.737 -135.051 102.445 -122.766 -1206.9 PRESSAVG: 3642300 832.911 -37.666 -42.858 -37.666 334.308 10.3761 -37.539 14.2868 -1118.6 GPRESSAVG: 3642300 828.19 -19.3763 -42.9435 -36.0585 341.289 12.8372 -26.6989 6.968 -1118.57 ENERGY: 3642300 6318.3089 12256.8140 5064.5950 242.8935 -113666.0558 1287.1130 2.8210 0.0000 35184.8080 -53308.7023 308.2674 -88493.5103 -53129.5882 307.7084 -12282.1238 -45.3426 455602.8633 16.2061 16.9688 SMD 3642400 -18.0592 -11.0163 -30.123 0 0 -64.127 PRESSURE: 3642400 -11217.9 197.899 223.358 197.899 -12093.5 -92.8071 218.599 -86.384 -13563.6 GPRESSURE: 3642400 668.469 102.929 119.534 131.103 341.561 -58.0828 -23.0183 12.0242 -1342.56 PRESSAVG: 3642400 726.038 0.21366 94.0079 0.21366 435.675 -12.9913 90.6682 -11.0046 -1174.23 GPRESSAVG: 3642400 729.567 1.40961 94.3471 -12.0938 428.084 -17.236 83.0075 -11.0175 -1177.78 ENERGY: 3642400 6317.9863 12293.1760 5026.3967 246.8958 -113397.9262 1105.2640 1.7706 0.0000 35185.4042 -53221.0325 308.2726 -88406.4367 -53028.0013 309.1394 -12291.6585 -110.8446 455771.7150 -4.1742 -6.7094 SMD 3642500 -17.7475 -11.1434 -30.5912 0 0 -31.6658 PRESSURE: 3642500 -11553.5 506.896 295.056 506.896 -12185 158.225 307.732 161.029 -13427.7 GPRESSURE: 3642500 526.346 275.744 48.5117 96.4519 56.7566 176.271 221.108 256.334 -1587.18 PRESSAVG: 3642500 666.269 -18.4836 5.53931 -18.4836 370.567 24.6042 6.18649 29.9326 -1044.25 GPRESSAVG: 3642500 675.166 -35.2013 8.39567 -14.9829 371.429 30.8878 10.4289 34.383 -1046.63 ENERGY: 3642500 6442.5289 12277.9787 5053.9691 259.0603 -113431.7684 951.9377 1.3430 0.0000 35259.9943 -53184.9565 308.9261 -88444.9508 -52997.5770 308.7878 -12388.7255 -334.6914 455910.4929 -2.4723 -0.0101 SMD 3642600 -17.5676 -11.3687 -30.6693 0 0 -26.3128 PRESSURE: 3642600 -11124 202.787 73.542 202.787 -11573.9 23.7382 90.1096 29.3849 -12854.5 GPRESSURE: 3642600 1091.4 115.267 -208.193 112.78 497.91 52.1858 5.06849 46.1919 -892.647 PRESSAVG: 3642600 854.158 61.3641 17.3654 61.3641 358.218 0.398564 27.7206 5.33865 -1235.36 GPRESSAVG: 3642600 852.024 65.0856 10.3123 74.5343 360.918 -0.64717 33.4553 5.65423 -1225.26 ENERGY: 3642600 6438.6179 12282.7117 5020.6255 278.3092 -113776.8529 1364.3054 1.2741 0.0000 35231.8508 -53159.1582 308.6796 -88391.0091 -52978.4335 308.7266 -11850.8066 232.2207 454502.2701 -7.6607 -4.1048 SMD 3642700 -17.6333 -11.0372 -30.2999 0 0 -52.0474 PRESSURE: 3642700 -11719.8 -31.3077 77.4443 -31.3077 -11790.8 -79.1725 106.84 -83.9962 -12777.7 GPRESSURE: 3642700 707.982 -25.4528 53.7027 -2.18373 598.005 -71.7145 13.1035 -23.8597 -682.969 PRESSAVG: 3642700 707.588 58.4605 29.8116 58.4605 392.712 38.2362 56.3317 37.1962 -1072.36 GPRESSAVG: 3642700 705.412 56.6188 42.9289 59.6852 389.474 33.9076 45.8175 30.9177 -1073.65 ENERGY: 3642700 6348.4549 12265.1898 4994.4221 243.5553 -113452.1661 1222.4032 2.4918 0.0000 35172.5250 -53203.1240 308.1598 -88375.6490 -53017.1656 309.4778 -12096.0758 207.6724 454693.9498 9.3141 7.0802 SMD 3642800 -17.8366 -10.9809 -30.2911 0 0 -52.7252 PRESSURE: 3642800 -12132.4 254.877 125.336 254.877 -12144 109.04 157.463 113.852 -13461.7 GPRESSURE: 3642800 281.072 -90.2606 168.759 7.60013 320.703 51.9669 255.091 -19.5555 -1217.42 PRESSAVG: 3642800 684.52 34.4504 84.4204 34.4504 498.995 36.1651 116.892 35.513 -1097.97 GPRESSAVG: 3642800 686.342 34.9374 76.1087 20.1803 499.304 45.1236 123.043 36.2759 -1100.69 ENERGY: 3642800 6399.5294 12348.7004 5063.5067 239.8377 -113714.5230 1281.2051 4.4267 0.0000 35253.4384 -53123.8787 308.8687 -88377.3171 -52937.5928 309.2654 -12579.4023 -205.2141 454704.6229 28.5139 28.3203 SMD 3642900 -18.0066 -10.989 -29.9647 0 0 -75.4769 PRESSURE: 3642900 -11137.9 -111.088 48.8793 -111.088 -11520.5 -133.992 65.2787 -125.638 -13322.7 GPRESSURE: 3642900 1071.8 30.927 44.374 13.9852 783.866 -50.1576 71.4855 110.408 -1000.67 PRESSAVG: 3642900 669.071 22.0142 76.5362 22.0142 469.861 -8.38369 104.846 -2.71138 -1142.86 GPRESSAVG: 3642900 661.135 22.8918 79.8547 30.3144 474.103 -15.9487 95.6327 -1.67905 -1142.98 ENERGY: 3642900 6397.0775 12280.8105 5012.7759 268.7020 -113553.5644 1276.6290 3.3852 0.0000 35317.7127 -52996.4716 309.4318 -88314.1843 -52817.8286 309.9758 -11993.6918 284.9965 454280.5440 -1.3089 -2.5818 SMD 3643000 -18.4325 -10.8066 -29.9823 0 0 -74.3231 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3643000 -11287.8 -218.225 212.025 -218.225 -12123.5 -37.317 219.476 -27.0127 -13066.2 GPRESSURE: 3643000 889.919 97.0437 1.59689 52.1076 147.198 145.876 220.42 52.9599 -962.379 PRESSAVG: 3643000 744.565 74.1969 128.129 74.1969 418.417 -13.2138 136.145 -5.84408 -1218.62 GPRESSAVG: 3643000 745.595 82.3008 120.058 69.7398 415.661 -13.7098 132.002 -1.7956 -1222.87 TIMING: 3643000 CPU: 84793, 0.0233115/step Wall: 84793, 0.0233115/step, 15.2625 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3643000 6501.8423 12271.8571 5020.9012 274.5025 -113281.3200 954.7545 1.8789 0.0000 35286.8387 -52968.7448 309.1613 -88255.5835 -52781.9986 309.7983 -12159.1636 24.9126 454660.2938 -18.5471 -20.5398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3643000 WRITING COORDINATES TO DCD FILE AT STEP 3643000 WRITING COORDINATES TO RESTART FILE AT STEP 3643000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3643000 FINISHED WRITING RESTART VELOCITIES SMD 3643100 -18.2337 -10.9466 -29.8071 0 0 -86.5611 PRESSURE: 3643100 -11576.7 83.6341 267.283 83.6341 -12282.4 -204.129 288.765 -187.367 -13569.1 GPRESSURE: 3643100 572.473 199.339 238.816 168.34 -34.6983 -208.468 63.6858 -58.4139 -1520.21 PRESSAVG: 3643100 868.188 144.373 62.304 144.373 400.803 -39.2326 77.0469 -25.1558 -1148.95 GPRESSAVG: 3643100 871.832 143.286 62.0943 147.366 401.231 -36.5105 82.015 -26.1474 -1146.25 ENERGY: 3643100 6357.8494 12203.2412 5096.9205 249.8846 -113236.1329 994.6934 1.6958 0.0000 35263.0476 -53068.8004 308.9529 -88331.8480 -52881.2335 309.1775 -12476.0863 -327.4768 455777.0015 40.0148 42.2712 SMD 3643200 -18.1137 -10.8688 -29.8147 0 0 -86.1086 PRESSURE: 3643200 -11478.9 -154.962 203.428 -154.962 -12110.3 -338.956 210.582 -325.987 -13705.8 GPRESSURE: 3643200 771.99 -106.47 216.474 -92.6039 -314.51 -226.306 59.8108 -96.6093 -1438.3 PRESSAVG: 3643200 809.244 55.137 140.373 55.137 243.384 -21.4985 154.391 -1.52474 -1064.09 GPRESSAVG: 3643200 808.795 49.2283 145.544 57.1502 240.969 -24.227 157.594 7.20881 -1063.15 ENERGY: 3643200 6384.9469 12259.8311 5090.5396 236.4979 -113202.7636 1075.1628 2.4223 0.0000 35039.7576 -53113.6053 306.9966 -88153.3629 -52923.2880 308.5705 -12431.6433 -326.9403 456132.4794 -3.8196 -4.4614 SMD 3643300 -18.1367 -10.5374 -29.6762 0 0 -95.795 PRESSURE: 3643300 -11750.1 -139.918 82.3017 -139.918 -11447.2 -489.279 95.9198 -479.149 -13676.5 GPRESSURE: 3643300 616.648 99.4999 188.918 -133.218 714.042 -310.118 73.5845 -172.106 -1190.36 PRESSAVG: 3643300 742.775 55.2092 104.932 55.2092 456.117 -186.738 115.453 -175.743 -1192.83 GPRESSAVG: 3643300 740.593 61.4771 109.08 47.2664 462.225 -175.267 121.625 -178.915 -1189.34 ENERGY: 3643300 6390.9033 12154.6521 5011.7789 243.3067 -113729.0245 1345.5093 2.8725 0.0000 35416.2699 -53163.7318 310.2953 -88580.0017 -52976.1131 308.8685 -12291.2821 46.7783 455177.0406 2.0220 4.4915 SMD 3643400 -17.6027 -10.7117 -29.9724 0 0 -75.289 PRESSURE: 3643400 -11716.4 15.0106 38.4039 15.0106 -12011.8 31.4936 45.3146 34.6492 -13551 GPRESSURE: 3643400 554.582 -83.235 -13.5079 25.253 337.969 25.4342 -50.7474 208.587 -1368.68 PRESSAVG: 3643400 726.053 -57.7787 91.9196 -57.7787 400.899 -66.7929 101.96 -60.5338 -1172.45 GPRESSAVG: 3643400 732.632 -58.9587 82.6277 -47.9904 403.849 -73.734 98.0842 -43.5999 -1177.65 ENERGY: 3643400 6435.5842 12280.8605 5010.4056 239.1423 -113527.6718 1140.9259 1.3686 0.0000 35331.9807 -53087.4039 309.5568 -88419.3846 -52900.6260 309.6737 -12426.4025 -158.7095 455979.6662 -15.1659 -13.7242 SMD 3643500 -17.669 -10.8606 -29.2672 0 0 -124.353 PRESSURE: 3643500 -11302.7 441.162 43.1991 441.162 -11501.7 -162.906 42.8825 -163.856 -13025.9 GPRESSURE: 3643500 1114.92 176.143 12.0164 352.266 755.295 -68.8553 5.94017 -76.551 -936.725 PRESSAVG: 3643500 778.916 -3.64778 34.9913 -3.64778 336.682 -154.338 33.1724 -152.795 -1039.64 GPRESSAVG: 3643500 781.031 -3.47558 39.4578 -15.3045 336.143 -156.789 37.3034 -167.634 -1040.86 ENERGY: 3643500 6372.8543 12173.7580 5044.6344 263.8702 -113343.9724 1219.4954 1.2245 0.0000 35144.7130 -53123.4226 307.9161 -88268.1357 -52935.7256 309.4482 -11943.4362 311.1638 454568.8298 25.3203 25.4366 SMD 3643600 -17.4747 -10.7909 -29.3082 0 0 -121.575 PRESSURE: 3643600 -11608.5 -143.69 -88.5229 -143.69 -11863.1 293.503 -95.1041 285.249 -13399.1 GPRESSURE: 3643600 845.758 50.7712 -48.1182 -42.1792 521.113 185.08 -105.118 211.989 -1177.57 PRESSAVG: 3643600 806.689 28.6361 25.4358 28.6361 470.749 -67.3181 23.8351 -74.5148 -1264.83 GPRESSAVG: 3643600 793.192 28.8726 31.7144 29.1093 464.447 -68.3014 15.5096 -77.4017 -1263.97 ENERGY: 3643600 6370.4492 12213.9738 5032.8891 244.2498 -113473.3533 1198.7741 0.9508 0.0000 35375.1962 -53036.8702 309.9355 -88412.0664 -52844.1541 309.1680 -12290.2236 63.0999 454238.0893 4.2009 -2.1104 SMD 3643700 -17.6721 -10.8301 -29.6955 0 0 -94.7312 PRESSURE: 3643700 -11318 0.263888 -269.782 0.263888 -11662.2 303.51 -273.2 302.949 -13453.4 GPRESSURE: 3643700 850.29 100.335 -259.562 63.5853 486.166 262.22 10.218 60.1232 -1231.45 PRESSAVG: 3643700 791.57 141.341 48.8642 141.341 481.59 47.0358 45.7304 41.3284 -1242.11 GPRESSAVG: 3643700 802.921 144.753 44.2494 156.866 473.663 62.4391 54.555 33.0587 -1232.14 ENERGY: 3643700 6338.1657 12237.5710 4975.4859 255.4158 -113418.0805 1234.9066 0.8805 0.0000 35262.4405 -53113.2144 308.9476 -88375.6549 -52929.3459 309.5895 -12144.5424 35.0030 455379.0260 10.3498 14.8152 SMD 3643800 -17.994 -10.7025 -29.6532 0 0 -97.7451 PRESSURE: 3643800 -11506 283.991 -31.663 283.991 -11993.4 -352.541 -24.5857 -356.032 -12596.3 GPRESSURE: 3643800 896.558 152.071 117.674 332.996 485.262 -182.726 -44.7528 -290.894 -797.611 PRESSAVG: 3643800 711.195 127.437 111.16 127.437 450.322 -85.7015 114.141 -89.0831 -1162.24 GPRESSAVG: 3643800 716.508 118.454 105.858 114.44 458.981 -90.5352 102.554 -80.8962 -1175.41 ENERGY: 3643800 6418.0990 12329.1335 5022.2083 249.9927 -113606.8045 1319.2996 0.7817 0.0000 35305.4321 -52961.8576 309.3242 -88267.2897 -52771.8989 309.4025 -12031.8963 194.7362 455380.6113 -0.2407 0.0249 SMD 3643900 -18.0734 -11.1639 -29.7509 0 0 -91.0237 PRESSURE: 3643900 -12418.6 185.06 272.961 185.06 -12101.9 -65.5267 281.032 -67.7347 -13626.8 GPRESSURE: 3643900 154.434 -6.36537 207.241 -1.92437 415.548 -140.106 260.636 -30.8997 -1548.4 PRESSAVG: 3643900 680.34 116.468 159.264 116.468 488.807 -126.653 163.058 -132.635 -1210.46 GPRESSAVG: 3643900 670.229 116.837 161.126 120.771 501.483 -123.264 163.475 -140.319 -1209.14 ENERGY: 3643900 6464.2568 12331.9807 5071.1651 243.2262 -113095.3439 842.3708 0.6633 0.0000 35120.7093 -53020.9716 307.7058 -88141.6809 -52837.2410 309.9704 -12715.7892 -326.1384 455894.6484 -13.7706 -12.4760 SMD 3644000 -18.2395 -10.8004 -29.6973 0 0 -94.8198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3644000 -11715.4 -354.406 300.13 -354.406 -11771.1 -378.829 302.788 -381.157 -13442.2 GPRESSURE: 3644000 790.242 -70.605 153.359 -100.89 566.888 -70.6721 186.758 -267.829 -1452.56 PRESSAVG: 3644000 545.171 75.4017 207.536 75.4017 420.428 -58.2909 206.866 -56.5137 -1030.35 GPRESSAVG: 3644000 548.21 84.9155 207.327 74.3214 404.618 -64.5863 205.102 -57.8203 -1027.53 TIMING: 3644000 CPU: 84816.3, 0.0232978/step Wall: 84816.3, 0.0232978/step, 15.2471 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3644000 6375.3292 12181.6847 5051.7192 265.7124 -113175.8191 1004.3326 0.3732 0.0000 35168.5129 -53128.1548 308.1246 -88296.6677 -52943.8609 308.6540 -12309.5644 -31.8091 455390.2196 -21.5844 -24.9009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3644000 WRITING COORDINATES TO DCD FILE AT STEP 3644000 WRITING COORDINATES TO RESTART FILE AT STEP 3644000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3644000 FINISHED WRITING RESTART VELOCITIES SMD 3644100 -18.1872 -10.6471 -29.5476 0 0 -105.292 PRESSURE: 3644100 -12104.6 187.716 502.932 187.716 -12671.9 -35.4241 504.03 -29.5688 -13364.1 GPRESSURE: 3644100 287.751 256.643 257.007 202.843 -251.302 27.06 394.943 -105.324 -1379.35 PRESSAVG: 3644100 775.042 120.965 170.941 120.965 458.823 -92.1181 173.434 -90.9849 -1119.32 GPRESSAVG: 3644100 773.218 120.22 170.009 113.24 457.738 -90.6302 166.36 -95.1193 -1116.28 ENERGY: 3644100 6489.6306 12229.3308 4990.7999 253.3698 -113426.0920 1082.2963 0.7789 0.0000 35230.5382 -53149.3475 308.6681 -88379.8857 -52961.5838 308.9616 -12713.5437 -447.6322 454408.4815 38.1834 38.2240 SMD 3644200 -18.1491 -10.2842 -29.7267 0 0 -92.916 PRESSURE: 3644200 -11683.4 -132.851 51.4796 -132.851 -12037.5 72.9738 64.2393 72.9776 -13370.9 GPRESSURE: 3644200 499.322 45.114 82.1162 -175.065 657.284 10.7276 26.5569 -100.152 -1144.17 PRESSAVG: 3644200 622.605 34.7698 125.478 34.7698 419.543 -15.3118 134.373 -12.9747 -1083.8 GPRESSAVG: 3644200 619.209 32.6338 127.154 49.2301 424.938 -23.0645 152.698 -6.53829 -1095.1 ENERGY: 3644200 6404.0636 12218.6652 4960.5083 234.2078 -113634.5350 1352.7584 2.1179 0.0000 35344.8897 -53117.3243 309.6699 -88462.2140 -52931.0673 309.4712 -12363.9445 4.1470 454155.0766 -13.8838 -16.9836 LDB: ============= START OF LOAD BALANCING ============== 84865.4 LDB: ============== END OF LOAD BALANCING =============== 84865.4 SMD 3644300 -18.0609 -10.0169 -29.6294 0 0 -99.7457 PRESSURE: 3644300 -11597.6 -288.787 96.4104 -288.787 -12211.4 186.334 105.938 182.173 -13401 GPRESSURE: 3644300 487.901 -178.761 -19.5027 -142.428 255.019 -37.5951 -140.847 14.3949 -1154.09 PRESSAVG: 3644300 659.884 9.13113 145.374 9.13113 446.343 78.0074 151.195 76.4693 -1164.15 GPRESSAVG: 3644300 659.785 4.76309 145.708 9.97023 441.664 78.8789 147.452 72.7468 -1155.33 ENERGY: 3644300 6316.1028 12247.0504 5033.3309 249.3267 -113417.9116 1077.9539 2.9984 0.0000 35328.3378 -53162.8106 309.5249 -88491.1484 -52969.3989 309.5209 -12403.3258 -137.0568 456278.7562 -19.3086 -17.9613 LDB: ============= START OF LOAD BALANCING ============== 84867.7 LDB: TIME 84867.7 LOAD: AVG 1.54104 MAX 1.58477 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26056 LDB: TIME 84867.7 LOAD: AVG 1.54104 MAX 1.58477 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26056 LDB: ============== END OF LOAD BALANCING =============== 84867.7 SMD 3644400 -18.2143 -10.2758 -29.4936 0 0 -109.247 PRESSURE: 3644400 -11778.5 -305.441 -26.6355 -305.441 -11927.9 128.78 -21.0065 124.669 -13336.4 GPRESSURE: 3644400 389.231 -99.8415 -143.283 -60.2313 344.818 -91.996 52.5914 -115.782 -1411.74 PRESSAVG: 3644400 632.528 -23.7158 78.2044 -23.7158 395.324 43.5049 85.8708 37.5658 -1038.94 GPRESSAVG: 3644400 625.599 -24.9791 70.975 -31.8548 401.598 38.6642 83.6935 45.1522 -1048.71 ENERGY: 3644400 6483.4770 12162.9935 5007.9151 245.8127 -113355.6659 1147.2894 2.9627 0.0000 35151.6894 -53153.5262 307.9772 -88305.2156 -52968.9843 308.2736 -12347.6256 -225.8962 456149.8566 -3.6949 -7.1714 SMD 3644500 -17.9876 -10.0442 -29.3067 0 0 -122.307 PRESSURE: 3644500 -11153.9 -323.038 311.394 -323.038 -11557.1 -211.052 319.807 -211.713 -12780.2 GPRESSURE: 3644500 893.62 -90.5289 142.243 166.669 748.615 -96.9253 129.458 -162.107 -767.989 PRESSAVG: 3644500 696.011 -11.9312 171.388 -11.9312 358.348 29.2235 176.058 29.5857 -1055.95 GPRESSAVG: 3644500 704.191 -23.332 173.263 -5.00563 361.526 32.9725 177.218 27.7224 -1050.86 ENERGY: 3644500 6454.8156 12261.2650 4975.8342 239.4282 -113711.3111 1544.2038 1.3383 0.0000 35165.3108 -53069.1153 308.0966 -88234.4261 -52886.6465 309.0274 -11830.3706 291.4157 455511.6764 -0.5296 4.9507 SMD 3644600 -17.5749 -10.3166 -29.3556 0 0 -118.973 PRESSURE: 3644600 -11468.7 -150.483 210.372 -150.483 -11498.2 108.541 210.108 102.306 -13323.8 GPRESSURE: 3644600 534.239 149.093 98.5986 -24.6551 677.718 104.78 -42.4675 114.017 -1247.85 PRESSAVG: 3644600 730.58 -54.6595 72.8299 -54.6595 358.615 -56.5086 77.848 -61.2452 -1074.66 GPRESSAVG: 3644600 733.707 -49.6073 85.5033 -57.5872 351.241 -53.7953 70.6065 -55.9611 -1063.45 ENERGY: 3644600 6382.4178 12186.9656 5045.8207 231.9279 -113848.0957 1495.9710 1.9937 0.0000 35384.8415 -53118.1575 310.0200 -88502.9990 -52933.8818 309.5184 -12096.9115 -11.9651 456978.0599 4.8450 7.1672 SMD 3644700 -17.5564 -10.4335 -29.504 0 0 -108.735 PRESSURE: 3644700 -10736.5 -382.891 572.259 -382.891 -12133.4 35.193 568.068 42.869 -13496.7 GPRESSURE: 3644700 1078.1 -163.328 437.889 -139.875 410.783 55.4472 570.284 -200.871 -1389.59 PRESSAVG: 3644700 771.604 -90.6642 131.986 -90.6642 273.634 18.1808 131.319 18.7383 -1068.84 GPRESSAVG: 3644700 765.446 -75.3792 129.462 -92.9229 281.756 26.9381 133.217 0.534776 -1078.68 ENERGY: 3644700 6284.0571 12360.3315 5011.1395 256.4104 -113608.3412 1300.3441 2.1586 0.0000 35227.8476 -53166.0524 308.6445 -88393.9000 -52973.4494 309.7856 -12122.2099 33.0980 456627.6589 -7.8669 -10.4921 SMD 3644800 -17.8722 -10.724 -29.5598 0 0 -104.929 PRESSURE: 3644800 -11543.3 -337.933 256.479 -337.933 -12080.6 101.091 252.401 104.715 -13352.4 GPRESSURE: 3644800 763.581 -88.5001 305.836 -118.38 289.078 191.587 83.9328 -126.808 -1368.97 PRESSAVG: 3644800 735.71 -122.148 52.8659 -122.148 342.896 113.883 51.8592 118.924 -1047.7 GPRESSAVG: 3644800 735.288 -130.254 53.0344 -115.37 348.37 96.5862 59.3542 129.196 -1055.89 ENERGY: 3644800 6417.6840 12183.7359 5020.9476 238.3629 -113659.5006 1494.7108 0.7539 0.0000 35143.7536 -53159.5518 307.9077 -88303.3054 -52970.4560 308.5043 -12325.4416 -105.4373 457286.2144 10.3035 9.2548 SMD 3644900 -18.1719 -10.7243 -29.7764 0 0 -89.9472 PRESSURE: 3644900 -11574.3 -146.721 -93.8183 -146.721 -12376 -533.041 -97.4823 -539.835 -13243 GPRESSURE: 3644900 494.933 99.5227 156.92 91.7602 155.84 -145.695 -37.0968 -326.639 -1148.09 PRESSAVG: 3644900 765.382 -37.112 -20.1215 -37.112 184.682 -120.259 -23.8132 -123.437 -1072.51 GPRESSAVG: 3644900 766.018 -37.1201 -19.1567 -34.121 169.608 -112.865 -33.7555 -121.515 -1067.22 ENERGY: 3644900 6333.3811 12137.5308 4973.6767 252.8625 -113492.4214 1180.7590 1.6926 0.0000 35405.6986 -53206.8201 310.2027 -88612.5187 -53023.3561 308.8593 -12397.7602 -165.7737 457741.3442 -40.8148 -43.8633 SMD 3645000 -17.7121 -10.633 -29.7772 0 0 -89.9621 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3645000 -11825.6 -204.699 -23.5587 -204.699 -12194.6 -156.356 -21.9702 -170.383 -13809.5 GPRESSURE: 3645000 462.552 -130.908 110.453 -120.164 403.94 -32.7931 134.728 44.8669 -1508.83 PRESSAVG: 3645000 684.791 -91.3115 -10.3896 -91.3115 363.233 13.6039 -13.7688 3.98493 -947.078 GPRESSAVG: 3645000 687.485 -94.2863 -13.0326 -106.373 362.083 15.616 -10.7882 5.84773 -945.114 TIMING: 3645000 CPU: 84839.7, 0.0234404/step Wall: 84839.7, 0.0234404/step, 15.334 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3645000 6393.4227 12250.6822 5032.7232 247.7914 -113705.8680 1392.8205 1.5721 0.0000 35226.2720 -53160.5841 308.6307 -88386.8561 -52969.1486 309.4365 -12609.9003 -214.1131 456952.2355 33.6487 34.8177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3645000 WRITING COORDINATES TO DCD FILE AT STEP 3645000 WRITING COORDINATES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART VELOCITIES SMD 3645100 -17.6908 -10.4531 -30.1737 0 0 -62.4799 PRESSURE: 3645100 -12054.2 198.764 -107.613 198.764 -11254.3 -35.9107 -109.888 -50.0101 -12676.3 GPRESSURE: 3645100 386.186 210.809 105.338 230.417 943.573 112.236 147.782 29.6572 -590.848 PRESSAVG: 3645100 649.036 -94.6621 -44.2627 -94.6621 390.225 -182.238 -43.7661 -194.327 -1086.36 GPRESSAVG: 3645100 651.692 -91.5868 -46.1641 -88.9336 400.836 -183.824 -36.852 -197.134 -1088.72 ENERGY: 3645100 6368.3608 12180.8970 5038.0528 246.2043 -113578.3973 1424.2137 1.9125 0.0000 35213.4185 -53105.3377 308.5181 -88318.7562 -52918.1750 308.5050 -11994.8900 246.3035 455556.8363 -15.7008 -12.0631 SMD 3645200 -17.4941 -10.5784 -29.9882 0 0 -75.4426 PRESSURE: 3645200 -11751.9 -67.7508 -4.51746 -67.7508 -11843 -251.501 -1.57868 -257.988 -13575.5 GPRESSURE: 3645200 434.949 174.38 54.1319 -241.299 517.571 -94.5479 -140.082 -299.984 -1439.02 PRESSAVG: 3645200 698.453 -21.374 7.15889 -21.374 412.501 -176.684 8.63975 -188.726 -1107.89 GPRESSAVG: 3645200 689.662 -24.347 5.96606 -14.7933 407.334 -175.774 4.94518 -185.286 -1106.44 ENERGY: 3645200 6409.3288 12350.7759 5013.7377 237.0542 -113587.6210 1146.9753 1.7107 0.0000 35347.7299 -53080.3084 309.6948 -88428.0383 -52893.1695 309.1509 -12390.1359 -162.1660 456305.5394 1.0220 -3.1484 SMD 3645300 -17.312 -10.5596 -29.6141 0 0 -101.505 PRESSURE: 3645300 -11922.3 85.7403 76.8209 85.7403 -12461.8 -210.607 69.4704 -212.841 -12946.7 GPRESSURE: 3645300 454.631 78.8256 35.426 24.957 4.57705 -119.103 -203.582 -177.667 -1186.74 PRESSAVG: 3645300 774.403 -18.3097 -21.0731 -18.3097 282.274 -69.6463 -23.5276 -74.0234 -1062.42 GPRESSAVG: 3645300 776.521 -15.8794 -23.8528 -17.444 281.6 -63.5149 -15.6552 -76.2635 -1060.33 ENERGY: 3645300 6339.9082 12309.1594 5033.5380 251.0573 -113441.0805 1261.2565 1.3909 0.0000 35116.9675 -53127.8027 307.6730 -88244.7702 -52938.1964 308.6489 -12443.5927 -242.5093 456515.8587 -1.9150 -0.7351 SMD 3645400 -17.2942 -10.6924 -29.4123 0 0 -115.592 PRESSURE: 3645400 -11157.7 -14.9996 163.325 -14.9996 -11725.5 78.1901 150.564 80.6891 -12470.6 GPRESSURE: 3645400 865.324 143.454 -48.7586 -40.1868 375.53 -33.1162 33.9834 149.796 -586.211 PRESSAVG: 3645400 702.668 -28.8715 27.841 -28.8715 416.121 -42.1752 14.0028 -40.6231 -1107.96 GPRESSAVG: 3645400 704.81 -28.3497 35.7361 -30.3389 405.757 -52.9564 1.08346 -41.7955 -1105.65 ENERGY: 3645400 6380.9093 12323.2956 5000.2086 256.4790 -113385.4183 1307.1942 0.9981 0.0000 35068.5560 -53047.7775 307.2489 -88116.3335 -52865.5623 308.7902 -11784.6362 218.2145 455992.8305 3.6106 1.6397 SMD 3645500 -17.2816 -10.6431 -29.7169 0 0 -94.4956 PRESSURE: 3645500 -11398.5 -10.5042 -81.0469 -10.5042 -11505.5 -224.128 -98.4865 -221.516 -12667 GPRESSURE: 3645500 863.403 -68.9599 28.0157 38.8862 880.226 -276.033 -103.809 -228.895 -578.128 PRESSAVG: 3645500 701.663 -30.8804 51.0046 -30.8804 437.995 -46.8813 38.8883 -44.7132 -1078.78 GPRESSAVG: 3645500 695.72 -34.6826 44.059 -39.7787 440.693 -51.6856 53.6681 -41.1062 -1082.45 ENERGY: 3645500 6409.4528 12263.9260 5016.0401 235.0463 -113715.6914 1475.0183 1.7259 0.0000 35194.0076 -53120.4745 308.3480 -88314.4821 -52935.7586 308.7679 -11856.9971 388.5004 456174.0884 20.2927 17.9876 SMD 3645600 -17.2973 -10.2114 -29.8974 0 0 -82.0258 PRESSURE: 3645600 -11291 -305.249 17.5479 -305.249 -12043.2 143.403 10.476 141.708 -13102.8 GPRESSURE: 3645600 688.785 -67.9858 180.143 -145.733 325.624 29.2072 10.8897 90.6987 -1075.86 PRESSAVG: 3645600 685.409 -3.13214 -79.0379 -3.13214 319.117 -56.2802 -97.3472 -52.0418 -1031.74 GPRESSAVG: 3645600 686.339 -1.25276 -75.6317 2.51059 325.592 -54.3843 -106.854 -56.2324 -1029.08 ENERGY: 3645600 6332.1470 12332.8447 5011.2457 245.1959 -113434.8550 1267.3286 2.2438 0.0000 35092.3718 -53151.4776 307.4575 -88243.8494 -52966.8620 308.7558 -12145.6929 -20.4849 457638.5891 -9.0715 -5.7148 SMD 3645700 -17.345 -10.2887 -29.9184 0 0 -80.6387 PRESSURE: 3645700 -10869.9 -273.94 108.193 -273.94 -11971 -194.424 106.239 -196.163 -13052.9 GPRESSURE: 3645700 883.709 -250.241 20.0771 -160.015 307.9 -276.049 -0.343489 -197.747 -1013.51 PRESSAVG: 3645700 605.954 -77.6787 -102.265 -77.6787 381.757 -56.753 -108.121 -59.1591 -1035.24 GPRESSAVG: 3645700 613.871 -81.7458 -111.764 -75.2064 378.9 -52.3609 -109.521 -66.3937 -1037.56 ENERGY: 3645700 6289.9903 12201.3639 5038.9091 228.8669 -113468.9332 1202.8959 2.1137 0.0000 35269.7814 -53235.0118 309.0119 -88504.7932 -53043.1974 307.9408 -11964.6076 59.3657 457432.1917 -15.8436 -14.9287 SMD 3645800 -17.8099 -10.5653 -29.7937 0 0 -89.3742 PRESSURE: 3645800 -10855.9 400.442 -114.191 400.442 -12180.1 45.5478 -123.037 45.3442 -13318.7 GPRESSURE: 3645800 946.439 318.414 -186.155 287.841 380.037 -102.013 -97.0035 -104.642 -918.209 PRESSAVG: 3645800 732.655 -52.1632 -99.5202 -52.1632 293.949 -96.8185 -103.605 -97.0932 -1031.32 GPRESSAVG: 3645800 728.429 -55.0854 -93.7512 -60.1341 295.373 -85.8235 -111.825 -90.3409 -1029.83 ENERGY: 3645800 6313.4360 12249.3327 5003.9652 250.3473 -113521.2835 1296.3237 2.8512 0.0000 35217.5633 -53187.4640 308.5544 -88405.0273 -53000.3787 307.8112 -12118.2370 136.0888 457205.0788 -1.5732 -2.0082 SMD 3645900 -18.0329 -10.8234 -29.5052 0 0 -109.487 PRESSURE: 3645900 -11426.7 -23.386 -300.851 -23.386 -11471.6 311.054 -300.876 308.209 -13136.5 GPRESSURE: 3645900 530.084 15.1645 -297.087 -140.294 712.809 342.871 -171.104 95.2769 -961.724 PRESSAVG: 3645900 747.97 -3.6827 -95.4553 -3.6827 340.297 -16.6238 -102.343 -17.674 -1107.07 GPRESSAVG: 3645900 745.571 -3.37277 -92.8012 5.97651 339.54 -22.6651 -93.8347 -16.6068 -1102.43 ENERGY: 3645900 6396.6501 12385.2727 4971.4670 261.0852 -113548.2675 1346.9878 3.1979 0.0000 34946.3052 -53237.3017 306.1778 -88183.6069 -53046.0418 308.0778 -12011.5681 93.7229 456125.1031 -6.2674 -5.7728 SMD 3646000 -17.835 -11.1294 -29.7605 0 0 -91.8181 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3646000 -11323.6 212.109 -175.13 212.109 -11951.6 152.762 -175.276 151.631 -13068.5 GPRESSURE: 3646000 720.546 89.3223 -298.262 216.236 -10.3586 -23.0498 -102.413 5.52775 -1310.98 PRESSAVG: 3646000 726.408 2.25379 -6.85275 2.25379 362.661 -57.904 -5.95168 -60.6735 -1035.71 GPRESSAVG: 3646000 726.574 2.24415 -4.86056 -8.54555 360.165 -61.9418 -7.53393 -67.49 -1035.54 TIMING: 3646000 CPU: 84863, 0.0232836/step Wall: 84863, 0.0232836/step, 15.2249 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3646000 6397.7385 12162.6059 4971.6193 247.1248 -113272.3640 1114.0559 3.9796 0.0000 35080.1684 -53295.0716 307.3506 -88375.2400 -53109.6344 307.8548 -12114.5633 -200.2629 456822.3478 17.7860 17.0676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3646000 WRITING COORDINATES TO DCD FILE AT STEP 3646000 WRITING COORDINATES TO RESTART FILE AT STEP 3646000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3646000 FINISHED WRITING RESTART VELOCITIES SMD 3646100 -17.4676 -10.626 -29.6583 0 0 -98.9887 PRESSURE: 3646100 -12145.6 95.4471 -357.016 95.4471 -12139.3 60.5698 -364.661 56.1725 -13444.3 GPRESSURE: 3646100 226.133 -87.6619 -298.42 8.97963 -93.4078 62.8309 -59.2687 136.523 -1381.04 PRESSAVG: 3646100 731.71 -25.8389 -11.5072 -25.8389 464.81 -173.038 -18.1194 -176.774 -1160.9 GPRESSAVG: 3646100 736.804 -18.433 -1.46197 -18.9708 467.688 -169.003 -18.3002 -170.212 -1163.3 ENERGY: 3646100 6270.3157 12336.4086 5022.7936 252.8339 -113279.5153 1032.8349 2.9689 0.0000 35168.2894 -53193.0703 308.1227 -88361.3597 -53004.8835 307.8459 -12576.3923 -416.1040 457956.0932 11.8724 13.7298 SMD 3646200 -17.6378 -10.7375 -29.3847 0 0 -118.063 PRESSURE: 3646200 -11559 -338.228 -44.6416 -338.228 -11812.5 -185.83 -50.1969 -195.324 -13723.1 GPRESSURE: 3646200 533.437 -283.378 17.4202 -231.771 178.502 -97.6369 223.167 47.8614 -1420.22 PRESSAVG: 3646200 688.443 -102.198 -74.0421 -102.198 437.783 -76.654 -82.7679 -83.0556 -1154.03 GPRESSAVG: 3646200 688.709 -107.638 -85.7007 -104.303 429.127 -77.6352 -74.8286 -84.8934 -1159.33 ENERGY: 3646200 6397.3596 12231.1755 4991.6990 246.4901 -113319.9000 1072.4597 3.5761 0.0000 35202.0763 -53175.0637 308.4187 -88377.1400 -52989.1710 308.8031 -12364.8436 -236.0948 457539.2978 -9.2669 -13.8311 SMD 3646300 -17.9479 -11.0645 -29.6741 0 0 -98.0245 PRESSURE: 3646300 -10685.2 -324.188 -236.306 -324.188 -11213.2 4.19465 -250.205 -4.19244 -13405.8 GPRESSURE: 3646300 1499.61 -187.388 144.068 -245.493 719.451 -3.70657 50.991 108.493 -776.148 PRESSAVG: 3646300 692.028 -114.405 -37.3635 -114.405 501.148 -83.5459 -44.2896 -90.8733 -1122.26 GPRESSAVG: 3646300 690.789 -111.848 -33.7008 -108.908 504.258 -90.1912 -49.5288 -83.723 -1110.79 ENERGY: 3646300 6370.3054 12205.4548 5015.5374 248.8325 -113509.0611 1409.0575 2.5472 0.0000 34968.2913 -53289.0349 306.3704 -88257.3263 -53106.5015 307.2741 -11768.0664 480.9707 455840.9902 23.6379 28.0851 SMD 3646400 -18.0913 -11.0329 -29.557 0 0 -106.237 PRESSURE: 3646400 -11007.6 30.4565 -79.3563 30.4565 -11030.8 -242.795 -88.0152 -240.267 -13204.5 GPRESSURE: 3646400 916.322 -8.32713 82.4598 68.9162 1030.71 -322.538 66.8664 -113.286 -716.972 PRESSAVG: 3646400 775.729 -116.555 -45.6949 -116.555 323.878 -70.7294 -52.6777 -73.9726 -1159.36 GPRESSAVG: 3646400 773.057 -114.27 -51.3722 -120.269 327.752 -69.6109 -56.0597 -92.3137 -1161.3 ENERGY: 3646400 6295.9246 12172.4676 4989.4259 250.9045 -113023.5280 1179.6535 2.1380 0.0000 34957.5448 -53175.4691 306.2763 -88133.0139 -52991.9349 307.8703 -11747.5975 410.0189 456144.4211 -19.9195 -20.1632 SMD 3646500 -18.3425 -10.3829 -29.5326 0 0 -107.997 PRESSURE: 3646500 -11621.8 350.267 -148.055 350.267 -12041 -66.9255 -155.885 -69.4119 -13680.2 GPRESSURE: 3646500 330.177 148.917 -47.1347 344.24 -101.74 -117.94 -99.3548 -26.0873 -1459.44 PRESSAVG: 3646500 628.339 -111.85 -13.7803 -111.85 523.136 -41.2361 -21.419 -42.7598 -1150.81 GPRESSAVG: 3646500 635.96 -107.605 -12.2206 -115.654 520.756 -34.7666 -20.728 -29.5699 -1151.45 ENERGY: 3646500 6300.9517 12273.2569 4999.3362 255.6266 -113097.7761 1076.7225 3.9839 0.0000 35067.1514 -53120.7467 307.2366 -88187.8981 -52931.8088 307.9382 -12447.6475 -410.3349 457731.5462 0.2203 1.7550 SMD 3646600 -18.7488 -9.9956 -29.7704 0 0 -91.5432 PRESSURE: 3646600 -11183.7 -108.694 -110.451 -108.694 -11507.8 130.983 -125.606 130.78 -13163.8 GPRESSURE: 3646600 889.938 -181.2 -75.7601 33.4594 531.976 -14.2492 -85.2445 252.441 -749.177 PRESSAVG: 3646600 780.11 -76.0005 -16.6626 -76.0005 420.177 13.405 -29.6066 13.9947 -1156.2 GPRESSAVG: 3646600 776.74 -77.9752 -19.0652 -71.749 423.31 1.71906 -23.3518 14.1524 -1159.62 ENERGY: 3646600 6351.0349 12218.5514 5001.2953 237.8132 -113611.9880 1464.6415 3.3465 0.0000 35200.0982 -53135.2070 308.4014 -88335.3052 -52954.7379 307.9900 -11951.7668 224.2458 456032.8211 14.6947 13.4780 SMD 3646700 -18.1891 -9.95774 -29.6538 0 0 -99.715 PRESSURE: 3646700 -11656.8 -411.744 -1.39661 -411.744 -11725.5 -257.154 -10.1195 -255.917 -13198 GPRESSURE: 3646700 428.614 -248.929 -71.2766 -327.043 440.685 -118.472 -69.8324 -179.63 -1149.06 PRESSAVG: 3646700 588.906 -86.7126 -55.8516 -86.7126 466.091 -18.5801 -70.8926 -19.8264 -1112.23 GPRESSAVG: 3646700 584.133 -88.1273 -62.1649 -80.0558 463.625 -7.53536 -64.2466 -12.5149 -1106.63 ENERGY: 3646700 6361.9522 12279.9362 4966.8053 249.3103 -113158.2222 1055.9216 2.2876 0.0000 35146.2582 -53095.7507 307.9297 -88242.0089 -52910.5258 308.0625 -12193.4187 -93.2549 456581.2306 -19.0775 -19.6250 SMD 3646800 -17.8932 -9.81911 -29.8011 0 0 -89.5481 PRESSURE: 3646800 -12013.8 -367.494 128.646 -367.494 -11845.3 22.7762 125.864 23.4573 -13410.3 GPRESSURE: 3646800 267.72 -9.8659 -44.6081 1.31458 314.829 43.9695 35.1841 73.4154 -1162.08 PRESSAVG: 3646800 661.289 -73.6675 -25.6852 -73.6675 435.71 -43.2781 -34.1278 -42.7439 -1083.04 GPRESSAVG: 3646800 662.324 -81.0778 -23.7476 -83.9166 441.382 -41.9458 -41.3665 -49.0727 -1092.4 ENERGY: 3646800 6489.5843 12138.0067 5046.9512 239.9780 -113352.1454 1149.0037 4.3369 0.0000 35278.7655 -53005.5192 309.0906 -88284.2847 -52820.8606 308.6307 -12423.1424 -193.1782 456615.1699 4.6543 3.7688 SMD 3646900 -17.7515 -10.2889 -29.5554 0 0 -106.691 PRESSURE: 3646900 -11433.9 216.966 75.0076 216.966 -12426.8 -117.729 68.2879 -117.93 -13910.8 GPRESSURE: 3646900 563.973 153.178 27.7661 397.705 -76.4962 -69.3413 -22.7233 -90.8137 -1351.41 PRESSAVG: 3646900 591.772 -144.891 -22.9397 -144.891 424.277 42.8562 -28.2799 41.1095 -969.845 GPRESSAVG: 3646900 592.611 -144.884 -19.8321 -127.3 419.915 35.9531 -35.189 44.8568 -971.226 ENERGY: 3646900 6447.9065 12269.3128 4971.9447 243.2700 -112952.0996 972.6323 3.1097 0.0000 35039.7467 -53004.1769 306.9965 -88043.9237 -52822.9500 308.7463 -12590.4963 -287.9774 457692.4447 15.4016 13.7668 SMD 3647000 -17.5346 -10.444 -29.4275 0 0 -115.647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3647000 -11651.3 -207.718 101.62 -207.718 -11030.9 458.187 82.7009 455.858 -13012 GPRESSURE: 3647000 787.244 -6.28307 105.024 56.8733 1176.98 352.789 2.54048 299.468 -668.154 PRESSAVG: 3647000 682.132 -43.339 -14.2468 -43.339 408.092 159.467 -25.6712 159.588 -1163.83 GPRESSAVG: 3647000 681.536 -38.724 -10.1416 -61.1828 403.285 170.842 -24.4768 151.612 -1158.96 TIMING: 3647000 CPU: 84886.3, 0.0233078/step Wall: 84886.3, 0.0233078/step, 15.2342 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3647000 6435.0381 12198.5683 5009.1774 245.2790 -113347.3991 1195.4189 3.0350 0.0000 35237.5323 -53023.3502 308.7293 -88260.8825 -52835.8934 308.4010 -11898.0774 432.0224 456100.4285 -24.5357 -24.7121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3647000 WRITING COORDINATES TO DCD FILE AT STEP 3647000 WRITING COORDINATES TO RESTART FILE AT STEP 3647000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3647000 FINISHED WRITING RESTART VELOCITIES SMD 3647100 -17.409 -10.1316 -29.1883 0 0 -132.336 PRESSURE: 3647100 -11840.2 -281.165 61.7884 -281.165 -11881.5 180.369 49.0038 169.794 -13032.2 GPRESSURE: 3647100 315.648 -130.401 202.913 -214.621 65.7894 38.5318 215.425 -199.554 -1221.39 PRESSAVG: 3647100 605.639 -86.6332 134.13 -86.6332 409.351 90.6144 114.709 82.8502 -1023.77 GPRESSAVG: 3647100 604.77 -83.8963 136.227 -81.7081 404.849 80.2739 130.288 84.8538 -1032.07 ENERGY: 3647100 6380.5101 12219.9292 5035.5385 269.8622 -113171.5867 1124.8357 1.8163 0.0000 35139.4234 -52999.6713 307.8698 -88139.0947 -52811.8671 308.6147 -12251.2935 -279.9856 457368.2371 -2.9269 -7.4823 SMD 3647200 -17.5337 -10.1592 -29.1884 0 0 -132.398 PRESSURE: 3647200 -11207.3 -240.365 282.229 -240.365 -11350.1 55.2509 276.731 41.0582 -12536.1 GPRESSURE: 3647200 779.288 -95.988 203.333 -217.807 794.933 -146.751 244.271 -61.0295 -430.183 PRESSAVG: 3647200 663.962 -59.7197 49.057 -59.7197 355.143 -1.08228 34.0468 -15.8256 -1076.06 GPRESSAVG: 3647200 659.858 -54.2623 48.4199 -67.121 363.82 3.9039 17.397 -17.5072 -1072.37 ENERGY: 3647200 6279.4756 12280.6972 4982.8809 255.1394 -113658.2154 1428.3499 2.1217 0.0000 35342.9953 -53086.5554 309.6533 -88429.5507 -52906.5286 308.6648 -11697.8375 381.3464 455859.0770 -18.9860 -16.2321 SMD 3647300 -17.6684 -10.3666 -29.3127 0 0 -123.832 PRESSURE: 3647300 -11174.4 225.181 -61.0028 225.181 -11464.4 18.9905 -71.1576 6.53294 -12796 GPRESSURE: 3647300 776.443 -48.9317 -41.9567 -33.4347 421.479 -91.8172 -125.269 117.035 -710.306 PRESSAVG: 3647300 688.914 -116.108 -23.4261 -116.108 256.953 -9.54706 -33.6743 -23.4821 -933.112 GPRESSAVG: 3647300 691.987 -117.845 -28.6023 -113.036 260.849 -21.7097 -27.6036 -16.8903 -923.204 ENERGY: 3647300 6286.2975 12343.7697 4961.4822 235.9677 -113347.2182 1343.7974 2.5394 0.0000 35093.5908 -53079.7736 307.4682 -88173.3644 -52895.1118 308.8944 -11811.5997 162.5387 456285.6335 4.2513 9.8775 SMD 3647400 -17.536 -10.3748 -29.1558 0 0 -134.806 PRESSURE: 3647400 -11660.8 138.764 3.97615 138.764 -12306.6 -178.148 7.29327 -201.849 -13630 GPRESSURE: 3647400 270.027 -98.8927 78.1815 -239.188 -77.3007 -256.911 11.2398 -324.498 -1392.29 PRESSAVG: 3647400 673.297 -53.9859 92.2235 -53.9859 265.117 -29.3898 88.8024 -49.9506 -956.759 GPRESSAVG: 3647400 683.353 -65.8317 87.9261 -53.9256 262.289 -22.9916 83.7182 -52.3517 -952.465 ENERGY: 3647400 6340.4937 12231.5217 5054.1880 243.2202 -113139.5773 1035.1447 2.9316 0.0000 35162.0800 -53069.9975 308.0683 -88232.0775 -52882.6088 307.9765 -12532.4972 -399.8557 456447.2233 -6.1148 -2.2745 SMD 3647500 -17.3193 -10.3015 -29.017 0 0 -144.52 PRESSURE: 3647500 -11123.9 -284.945 117.908 -284.945 -12550.9 -319.321 134.069 -330.387 -13430.2 GPRESSURE: 3647500 744.482 -233.019 31.6861 -232.85 103.84 -337.626 130.778 -336.568 -1183.8 PRESSAVG: 3647500 730.441 -37.4645 27.2991 -37.4645 304.895 -73.7445 38.5351 -94.322 -1075.03 GPRESSAVG: 3647500 724.358 -34.8008 35.4173 -41.1742 307.922 -73.7375 29.694 -98.1485 -1080.05 ENERGY: 3647500 6308.2213 12341.3859 5031.8574 244.7928 -113317.9993 1213.3248 3.6111 0.0000 35115.7002 -53059.1059 307.6619 -88174.8060 -52873.9758 308.1427 -12368.3380 -111.8269 457102.3589 -13.2299 -15.9235 SMD 3647600 -17.2871 -10.5591 -29.6583 0 0 -100.032 PRESSURE: 3647600 -10946.8 152.104 -44.9316 152.104 -11762.5 173.468 -37.7355 160.6 -12732.7 GPRESSURE: 3647600 1269.11 136.886 -58.8043 -30.3604 409.48 120.686 20.4822 144.147 -333.939 PRESSAVG: 3647600 819.889 -56.5431 -63.8059 -56.5431 295.888 -10.104 -50.8374 -20.9522 -1096.78 GPRESSAVG: 3647600 819.465 -59.9229 -61.5819 -53.4409 299.525 -18.3117 -38.0557 -14.3637 -1103.77 ENERGY: 3647600 6356.5110 12308.7731 5049.0374 268.6439 -113668.3825 1516.0071 3.0741 0.0000 35152.2799 -53014.0559 307.9824 -88166.3358 -52831.3059 308.4585 -11813.9936 448.2182 456605.6054 6.3315 5.0737 SMD 3647700 -16.8334 -10.8925 -29.704 0 0 -96.9203 PRESSURE: 3647700 -11873.4 185.609 -79.405 185.609 -12464.1 21.1959 -75.7185 17.8856 -13698.3 GPRESSURE: 3647700 137.269 205.644 33.2357 39.0825 -49.2553 -65.2049 -40.7606 -92.8906 -1504.03 PRESSAVG: 3647700 869.967 74.5342 -18.0316 74.5342 262.089 -25.889 -13.969 -34.0786 -1051.98 GPRESSAVG: 3647700 868.598 82.6044 -20.8094 83.4258 254.85 -28.266 -20.7205 -31.502 -1050.89 ENERGY: 3647700 6351.5744 12326.9571 4985.3645 241.6998 -113243.6482 1284.8795 3.1262 0.0000 35077.6472 -52972.3993 307.3285 -88050.0465 -52788.7157 308.6292 -12678.6237 -472.0067 457744.3669 26.6931 24.1850 SMD 3647800 -16.839 -10.7222 -29.6863 0 0 -98.2235 PRESSURE: 3647800 -11724.5 -76.4875 -363.992 -76.4875 -11369 -47.5741 -365.367 -50.0671 -13184.8 GPRESSURE: 3647800 432.415 -124.28 -67.0847 -1.23104 889.519 -111.693 -7.36206 -54.5581 -859.793 PRESSAVG: 3647800 677.295 93.4576 9.13128 93.4576 332.218 -42.4212 12.9994 -44.5261 -1034.56 GPRESSAVG: 3647800 677.003 91.5371 10.6215 84.3173 330.398 -37.0083 10.2767 -52.359 -1032.69 ENERGY: 3647800 6466.5303 12193.9843 4985.7507 238.8062 -113302.0602 1352.4356 2.2842 0.0000 35196.4947 -52865.7743 308.3698 -88062.2690 -52684.3094 308.8421 -12092.7514 154.0471 457429.6906 -8.3501 -8.4304 SMD 3647900 -17.1215 -10.3626 -29.4868 0 0 -112.154 PRESSURE: 3647900 -10630.7 183.155 -341.526 183.155 -11638 21.2893 -337.919 13.6201 -13005.5 GPRESSURE: 3647900 1311.47 340.559 -281.41 357.482 451.067 122.224 -328.605 84.6327 -901.565 PRESSAVG: 3647900 732.036 74.0446 -86.404 74.0446 260.93 -89.8611 -86.8073 -95.8677 -1023.02 GPRESSAVG: 3647900 729.831 65.0557 -85.0687 81.5432 264.391 -81.7429 -78.955 -96.8506 -1020.08 ENERGY: 3647900 6343.9186 12302.4993 5041.3543 252.2481 -113301.5965 1347.3960 2.4470 0.0000 35246.0712 -52765.6620 308.8042 -88011.7332 -52580.7498 309.1211 -11758.0404 286.9915 457291.5688 -10.0191 -8.6188 SMD 3648000 -17.0168 -10.522 -29.7755 0 0 -92.1636 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3648000 -10944.6 -253.652 228.599 -253.652 -11618 -331.073 226.537 -336.707 -12677.8 GPRESSURE: 3648000 944.89 19.7529 -29.461 -107.327 409.356 6.19429 131.441 -160.016 -785.892 PRESSAVG: 3648000 754.407 27.6144 -73.5216 27.6144 384.821 50.824 -73.6681 43.7298 -1078.91 GPRESSAVG: 3648000 757.325 33.0936 -82.2135 19.542 386.188 47.558 -80.5297 56.4293 -1079.35 TIMING: 3648000 CPU: 84909.5, 0.0232284/step Wall: 84909.5, 0.0232284/step, 15.1759 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3648000 6289.0443 12397.4046 5047.9619 260.0534 -113347.5944 1327.6463 2.3123 0.0000 35293.4985 -52729.6731 309.2197 -88023.1716 -52543.0322 310.3867 -11746.7846 189.4515 457484.3865 20.1071 21.3874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3648000 WRITING COORDINATES TO DCD FILE AT STEP 3648000 WRITING COORDINATES TO RESTART FILE AT STEP 3648000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3648000 FINISHED WRITING RESTART VELOCITIES SMD 3648100 -16.9273 -10.8295 -29.9627 0 0 -79.2285 PRESSURE: 3648100 -11337.8 -163.069 117.625 -163.069 -11907.7 90.1866 125.853 92.3295 -13203.2 GPRESSURE: 3648100 798.407 212.364 320.732 -160.938 339.22 266.053 85.0303 233.113 -766.056 PRESSAVG: 3648100 738.257 1.97462 -56.7122 1.97462 365.287 13.6124 -50.7452 13.1179 -1100.9 GPRESSAVG: 3648100 738.302 10.1372 -55.424 -4.8585 358.268 16.288 -39.8232 13.2908 -1093.84 ENERGY: 3648100 6377.0621 12248.8069 5035.8477 273.9822 -113431.4442 1355.5509 1.7544 0.0000 35384.2850 -52754.1550 310.0151 -88138.4400 -52564.6437 309.7579 -12149.5452 123.8571 456392.9913 0.8820 0.9097 SMD 3648200 -17.1138 -10.5416 -29.5826 0 0 -105.707 PRESSURE: 3648200 -11435.4 -119.194 52.4679 -119.194 -12140.7 193.375 62.0574 192.239 -12941.6 GPRESSURE: 3648200 711.508 -255.271 177.291 -12.5282 205.625 250.557 197.469 45.8176 -773.344 PRESSAVG: 3648200 782.281 44.21 62.6601 44.21 365.859 50.2347 73.1165 49.1814 -1077.13 GPRESSAVG: 3648200 782.696 36.7377 68.3442 50.9784 366.527 44.6696 62.5812 37.8235 -1081.23 ENERGY: 3648200 6398.0170 12223.0011 5055.7168 239.1285 -113378.2111 1298.9904 2.0391 0.0000 35302.4952 -52858.8229 309.2985 -88161.3181 -52674.5272 310.3582 -12172.5556 47.9298 455399.6375 23.6684 22.6632 LDB: ============= START OF LOAD BALANCING ============== 84958.6 LDB: ============== END OF LOAD BALANCING =============== 84958.6 SMD 3648300 -17.2094 -10.3038 -29.1214 0 0 -137.821 PRESSURE: 3648300 -11133 229.176 -36.2807 229.176 -12464.1 313.31 -16.1583 308.656 -12649.5 GPRESSURE: 3648300 910.298 9.93753 -22.7657 74.6572 53.8368 117.137 94.7892 225.501 -738.095 PRESSAVG: 3648300 619.06 -28.8601 23.7922 -28.8601 219.921 10.9855 38.634 6.91563 -933.604 GPRESSAVG: 3648300 621.998 -30.5139 29.042 -28.0181 231.22 10.8097 45.8809 6.44239 -942.768 ENERGY: 3648300 6408.7858 12065.4793 5080.2674 257.6287 -113349.5993 1236.8016 2.4952 0.0000 35338.5842 -52959.5574 309.6147 -88298.1415 -52779.5091 308.8835 -12082.1869 75.3464 455298.5475 -31.5411 -29.8499 LDB: ============= START OF LOAD BALANCING ============== 84960.9 LDB: TIME 84960.9 LOAD: AVG 1.54797 MAX 1.61651 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26703 LDB: TIME 84960.9 LOAD: AVG 1.54797 MAX 1.61651 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26703 LDB: ============== END OF LOAD BALANCING =============== 84960.9 SMD 3648400 -17.2164 -10.2198 -28.9617 0 0 -148.983 PRESSURE: 3648400 -11781.6 227.862 -206.021 227.862 -12043.9 160.349 -190.696 167.501 -13597.1 GPRESSURE: 3648400 345.552 -41.8979 -102.625 -38.4286 109.736 130.389 -67.9216 215.942 -1447.8 PRESSAVG: 3648400 672.996 98.5136 -33.0441 98.5136 402.624 -1.69626 -16.4467 -2.91003 -996.902 GPRESSAVG: 3648400 672.2 95.5837 -40.9865 98.4406 404.514 -4.48516 -17.3204 0.883801 -996.801 ENERGY: 3648400 6452.4706 12239.1769 5117.3192 270.5890 -112997.2967 990.0960 2.3345 0.0000 34967.6520 -52957.6584 306.3648 -87925.3105 -52776.4251 308.4776 -12474.2016 -330.8366 456796.1553 26.2392 26.6378 SMD 3648500 -17.1063 -10.6626 -29.4476 0 0 -115.29 PRESSURE: 3648500 -11374.7 296.755 74.9806 296.755 -12239.5 86.6223 72.9264 85.8314 -13062.6 GPRESSURE: 3648500 966.123 216.817 154.823 322.8 178.485 87.2474 18.9848 154.285 -772.399 PRESSAVG: 3648500 656.036 80.8974 1.77314 80.8974 264.846 -50.8569 4.7902 -48.5187 -864.996 GPRESSAVG: 3648500 658.239 86.5995 -5.46818 84.1727 256.398 -46.5023 4.59316 -46.4817 -860.375 ENERGY: 3648500 6477.5278 12146.1782 5095.8578 248.7191 -113175.1880 1091.5001 2.0197 0.0000 35120.6753 -52992.7099 307.7055 -88113.3852 -52814.0137 308.3097 -12225.6103 124.0698 456241.9711 18.6283 18.0874 SMD 3648600 -17.2614 -10.567 -30.0169 0 0 -75.807 PRESSURE: 3648600 -11580.5 400.747 88.8649 400.747 -12108 256.995 88.805 261.702 -13178.1 GPRESSURE: 3648600 793.164 353.853 -34.3259 467.449 357.591 93.4546 98.1067 62.8193 -1109.97 PRESSAVG: 3648600 630.776 156.866 5.62612 156.866 279.346 62.6706 5.11574 68.6983 -1014.59 GPRESSAVG: 3648600 630.55 157.166 20.8605 149.467 277.909 68.3189 8.83851 65.8034 -1022.47 ENERGY: 3648600 6441.9053 12274.0841 5058.3350 239.8327 -113158.0823 1132.3340 2.7418 0.0000 35029.2946 -52979.5548 306.9049 -88008.8493 -52798.0865 309.0674 -12288.8757 13.5963 455258.2705 -34.8220 -38.0025 SMD 3648700 -17.2623 -10.5811 -29.9968 0 0 -77.2739 PRESSURE: 3648700 -11336.7 -44.4122 116.223 -44.4122 -11745.9 41.4549 124.989 42.3015 -12916.5 GPRESSURE: 3648700 792.033 -44.7199 -61.398 -25.2067 554.219 171.661 208.767 -3.28593 -942.304 PRESSAVG: 3648700 682.118 104.961 56.2037 104.961 379.878 -56.388 58.348 -55.5548 -970.708 GPRESSAVG: 3648700 680.677 109.321 50.2367 97.6823 384.091 -55.8419 57.1981 -60.3506 -966.632 ENERGY: 3648700 6270.0873 12181.7172 5047.0661 244.0718 -113253.6383 1183.5443 3.8548 0.0000 35348.7477 -52974.5491 309.7037 -88323.2968 -52788.2888 308.9462 -11999.6838 134.6494 455512.2530 30.4296 32.7123 SMD 3648800 -17.7086 -10.5113 -29.7314 0 0 -95.7816 PRESSURE: 3648800 -12109.2 -224.369 215.306 -224.369 -11695.7 95.1334 218.05 98.1001 -13304.6 GPRESSURE: 3648800 403.815 -64.8579 80.0646 -15.9052 536.696 191.482 73.84 79.863 -1111.44 PRESSAVG: 3648800 607.131 62.4951 165.775 62.4951 365.309 23.7427 175.442 23.8467 -1111.13 GPRESSAVG: 3648800 607.566 56.9993 161.325 77.507 365.47 18.1163 180.801 24.3029 -1115.27 ENERGY: 3648800 6372.3155 12220.6498 4959.8686 235.8468 -113186.4647 1117.1801 4.1773 0.0000 35293.5834 -52982.8432 309.2204 -88276.4266 -52796.1948 308.2328 -12369.8220 -56.9773 455286.8694 -46.2317 -47.4128 SMD 3648900 -17.196 -10.3347 -29.4079 0 0 -118.331 PRESSURE: 3648900 -11922.7 275.027 465.716 275.027 -11358.3 -153.81 458.659 -152.315 -12752.8 GPRESSURE: 3648900 571.224 219.975 189.083 353.659 377.246 -224.236 245.782 -44.0926 -728.198 PRESSAVG: 3648900 602.999 87.92 98.7766 87.92 470.011 16.1456 95.5681 18.1824 -1009.8 GPRESSAVG: 3648900 607.104 85.2619 108.714 90.7461 462.645 21.3407 80.7873 20.2861 -1006.75 ENERGY: 3648900 6327.3269 12152.4166 4984.1512 236.0010 -113098.9618 1030.1015 4.5931 0.0000 35355.0077 -53009.3638 309.7586 -88364.3715 -52821.1660 309.0991 -12011.2593 73.4238 455511.1326 21.0709 20.9993 SMD 3649000 -16.9304 -9.95284 -29.6063 0 0 -104.611 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3649000 -11760.8 -127.377 270.446 -127.377 -11581.6 -88.0575 264.981 -81.8322 -13204.9 GPRESSURE: 3649000 758.287 -108.572 142.962 -33.6808 422.203 -223.505 208.833 -138.648 -918.305 PRESSAVG: 3649000 596.141 84.1675 139.147 84.1675 421.798 -82.1956 133.931 -78.2028 -1002.04 GPRESSAVG: 3649000 596.099 93.8324 135.799 72.7433 422.17 -77.3882 140.281 -80.6209 -992.404 TIMING: 3649000 CPU: 84932.8, 0.0232721/step Wall: 84932.8, 0.0232721/step, 15.198 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3649000 6455.4403 12153.2748 5020.8467 260.9799 -113377.9401 1247.3341 2.7046 0.0000 35242.2826 -52995.0770 308.7710 -88237.3596 -52810.0110 308.8991 -12182.4193 87.3949 455018.2351 5.2998 8.6216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3649000 WRITING COORDINATES TO DCD FILE AT STEP 3649000 WRITING COORDINATES TO RESTART FILE AT STEP 3649000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3649000 FINISHED WRITING RESTART VELOCITIES SMD 3649100 -16.7277 -10.0821 -29.6054 0 0 -104.75 PRESSURE: 3649100 -11977.7 33.3972 110.914 33.3972 -12552 -269.595 119.637 -256.09 -13414.3 GPRESSURE: 3649100 178.072 127.109 28.6776 160.829 -35.2274 -247.551 239.574 -209.539 -1316.47 PRESSAVG: 3649100 640.364 44.4614 56.0115 44.4614 391.234 -112.02 59.3802 -100.577 -1064.67 GPRESSAVG: 3649100 627.253 38.0441 48.3271 39.3483 392.404 -111.284 74.1524 -96.0692 -1064.57 ENERGY: 3649100 6324.4577 12263.1630 5057.4320 244.6879 -112959.5456 892.9363 3.1617 0.0000 35159.4043 -53014.3028 308.0448 -88173.7070 -52823.3577 308.7097 -12648.0245 -391.2090 456340.2379 -11.0220 -14.9723 SMD 3649200 -16.5807 -10.4144 -29.3296 0 0 -123.979 PRESSURE: 3649200 -10787.6 -86.8389 -10.956 -86.8389 -12073.1 -70.4353 -4.67635 -63.7635 -12704.9 GPRESSURE: 3649200 1129.51 -30.7144 -140.812 -42.3111 161.499 -239.422 -145.988 -218.526 -609.549 PRESSAVG: 3649200 712.861 -2.73137 -8.41477 -2.73137 289.318 -54.5047 -2.77164 -46.3051 -1048.42 GPRESSAVG: 3649200 715.585 7.93741 -5.766 0.275471 292.226 -60.0839 -2.79126 -43.4662 -1054.14 ENERGY: 3649200 6306.5853 12184.0190 4988.1416 270.4498 -113261.2915 1246.7631 2.8459 0.0000 35356.8437 -52905.6431 309.7747 -88262.4868 -52714.1866 308.4264 -11855.2067 227.1532 456192.2409 -15.4123 -15.4421 SMD 3649300 -16.832 -9.93004 -29.6693 0 0 -100.449 PRESSURE: 3649300 -12038.5 -106.347 -56.7233 -106.347 -11790.3 -239.848 -56.218 -236.45 -13041.6 GPRESSURE: 3649300 108.889 3.00435 -175.383 -79.3999 340.276 -134.918 -266.178 -146.304 -1204.33 PRESSAVG: 3649300 763.678 13.0967 60.1711 13.0967 360.267 -110.535 64.1396 -107.91 -1065.77 GPRESSAVG: 3649300 763.467 3.22988 54.1182 14.877 362.109 -113.314 56.8221 -108.943 -1065.89 ENERGY: 3649300 6484.4153 12270.4947 5012.8795 252.0215 -113570.2190 1425.4819 2.3728 0.0000 35197.9403 -52924.6129 308.3825 -88122.5532 -52743.6373 308.6911 -12290.1171 -251.7202 457213.4464 19.3902 19.8946 SMD 3649400 -17.3153 -10.0191 -29.5299 0 0 -110.2 PRESSURE: 3649400 -11425.6 -133.206 -252.389 -133.206 -11610 -174.503 -253.683 -164.893 -12527.6 GPRESSURE: 3649400 842.871 -42.4389 -133.641 -229.835 714.833 -62.3604 -207.4 -229.63 -586.152 PRESSAVG: 3649400 608.945 -114.809 9.98453 -114.809 438.322 -23.2126 8.38588 -17.0699 -1045.66 GPRESSAVG: 3649400 618.997 -112.051 20.29 -109.421 438.073 -26.9937 -1.19593 -25.5183 -1042.25 ENERGY: 3649400 6377.0244 12350.3406 5024.7456 254.6885 -113371.0946 1231.9525 1.8645 0.0000 35277.5246 -52852.9539 309.0797 -88130.4785 -52671.0441 309.1813 -11854.4139 323.8508 455675.3046 0.5355 4.9417 SMD 3649500 -17.3843 -9.88346 -29.1701 0 0 -135.266 PRESSURE: 3649500 -11592.2 -239.819 400.97 -239.819 -12069.4 -458.169 401.073 -446.119 -12789.1 GPRESSURE: 3649500 775.026 -38.0398 190.264 -13.4619 233.741 -273.627 154.638 -513.198 -1007.73 PRESSAVG: 3649500 592.419 -37.4106 82.2318 -37.4106 433.456 -62.3854 80.0457 -48.7706 -951.095 GPRESSAVG: 3649500 588.039 -39.8517 79.3083 -39.6512 429.18 -57.6577 77.7697 -55.0965 -953.595 ENERGY: 3649500 6340.3194 12244.6121 4971.0774 244.9430 -113423.9532 1360.5967 2.1766 0.0000 35451.6365 -52808.5916 310.6052 -88260.2280 -52626.8033 310.0984 -12150.2706 0.3446 455504.7984 24.9266 21.2083 SMD 3649600 -17.3139 -9.68668 -29.2871 0 0 -127.206 PRESSURE: 3649600 -12108.2 -281.759 179.922 -281.759 -11871.3 -157.309 199.869 -152.255 -13522.3 GPRESSURE: 3649600 382.778 17.1959 231.2 -31.9409 275.843 -153.736 -11.8232 -22.4543 -1579.25 PRESSAVG: 3649600 675.044 -57.5723 22.1809 -57.5723 414.321 -122.321 33.6697 -112.876 -928.009 GPRESSAVG: 3649600 679.919 -57.0209 25.0197 -44.4915 414.481 -117.5 32.521 -94.4453 -931.96 ENERGY: 3649600 6396.8919 12386.4319 4951.3716 261.8749 -113399.8566 1199.7396 2.2127 0.0000 35477.6874 -52723.6466 310.8334 -88201.3340 -52533.2028 311.1276 -12500.5919 -306.8761 456401.7592 53.7851 54.1466 SMD 3649700 -17.4526 -10.4747 -29.2061 0 0 -132.905 PRESSURE: 3649700 -11501.5 377.756 119.137 377.756 -11781.3 -238.345 123.992 -230.233 -13189.2 GPRESSURE: 3649700 939.055 143.873 -185.99 238.977 452.027 -84.3372 80.3926 -240.037 -1085.67 PRESSAVG: 3649700 668.384 -34.301 181.429 -34.301 336.096 -80.0487 195.922 -77.434 -1026.97 GPRESSAVG: 3649700 659.897 -41.4345 179.686 -40.9609 341.495 -84.4495 199.28 -84.8634 -1024.97 ENERGY: 3649700 6364.3563 12215.7469 5019.0109 249.7075 -113116.6724 1197.3146 2.4283 0.0000 35369.0949 -52699.0130 309.8820 -88068.1079 -52515.3630 310.2897 -12157.3170 101.8028 457006.5485 -7.4972 -7.8589 SMD 3649800 -17.5174 -10.7314 -29.3278 0 0 -124.523 PRESSURE: 3649800 -11580.3 50.2827 310.502 50.2827 -11577.9 -179.228 312.071 -171.603 -12726.7 GPRESSURE: 3649800 889.792 -6.86632 169.973 250.302 727.012 -117.119 -18.076 -41.2279 -583.442 PRESSAVG: 3649800 694.821 -14.4563 69.2373 -14.4563 315.976 -53.9742 72.8275 -47.8154 -1045.39 GPRESSAVG: 3649800 696.681 -4.57238 65.1279 -18.9906 312.358 -60.0353 71.8429 -46.0751 -1046.59 ENERGY: 3649800 6382.9908 12261.3313 5034.6315 247.2399 -113607.5711 1540.1416 2.9200 0.0000 35488.9193 -52649.3968 310.9318 -88138.3161 -52469.8508 310.2194 -11961.6303 344.4542 455204.9600 -11.5297 -12.5186 SMD 3649900 -16.8979 -10.6185 -29.4453 0 0 -116.424 PRESSURE: 3649900 -11960.3 2.2519 159.691 2.2519 -11543.6 -141.186 169.836 -136.966 -13036.4 GPRESSURE: 3649900 578.84 86.4419 -91.4239 105.843 606.922 -6.85024 -29.1926 139.223 -768.083 PRESSAVG: 3649900 693.739 -55.3416 160.323 -55.3416 286.106 -28.8029 166.079 -20.7562 -984.232 GPRESSAVG: 3649900 696.775 -53.7964 158.483 -50.8167 287.122 -28.9797 173.163 -22.8945 -982.645 ENERGY: 3649900 6401.9284 12169.4059 5074.1763 238.2070 -113165.3782 1229.7507 3.1902 0.0000 35360.0257 -52688.6940 309.8026 -88048.7197 -52502.4068 310.8889 -12180.0604 139.2264 456244.1530 -1.4622 0.4174 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3650000 -17.1078 -10.6677 -29.9301 0 0 -82.8107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3650000 -12273.5 -86.0136 106.801 -86.0136 -11756 -180.046 107.94 -175.832 -13882.2 GPRESSURE: 3650000 -5.93238 43.8891 -127.762 50.8777 123.457 154 -161.272 -50.6916 -1724.65 PRESSAVG: 3650000 621.335 52.1748 83.7663 52.1748 417.989 -19.6975 91.5144 -15.2172 -1063.22 GPRESSAVG: 3650000 615.053 51.868 83.6796 44.2463 411.377 -16.0749 90.5525 -17.6064 -1064.46 TIMING: 3650000 CPU: 84956, 0.0232122/step Wall: 84956, 0.0232122/step, 15.1524 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3650000 6444.6628 12317.4870 5035.6243 240.3043 -113119.1916 1083.1665 3.0584 0.0000 35255.1977 -52739.6905 308.8841 -87994.8883 -52553.0341 310.0010 -12637.2198 -535.7089 456731.7384 -7.9661 -12.6770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3650000 WRITING COORDINATES TO DCD FILE AT STEP 3650000 WRITING COORDINATES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART VELOCITIES SMD 3650100 -17.334 -10.5048 -29.7195 0 0 -97.5131 PRESSURE: 3650100 -11461.8 -139.547 -60.5561 -139.547 -11397.9 32.9414 -67.6178 24.8979 -13537.1 GPRESSURE: 3650100 675.437 21.0484 -82.3088 30.0178 256.576 86.6228 -327.258 86.8889 -1329.87 PRESSAVG: 3650100 760.929 -60.6241 114.682 -60.6241 206.427 5.56329 110.716 5.66283 -1030.56 GPRESSAVG: 3650100 761.752 -62.6528 123.155 -52.5161 202.182 7.05179 112.564 3.94928 -1024.41 ENERGY: 3650100 6387.2716 12183.1183 5029.3983 260.1486 -112968.1124 1034.3376 2.7561 0.0000 35359.5981 -52711.4838 309.7988 -88071.0819 -52522.1292 309.9388 -12132.2584 -132.6174 457075.4623 -21.0670 -20.1579 SMD 3650200 -17.878 -10.228 -29.5076 0 0 -112.303 PRESSURE: 3650200 -10986.1 163.351 119.738 163.351 -11443.7 -12.2417 117.969 -8.43323 -12346.5 GPRESSURE: 3650200 1154.16 50.5953 -23.9137 70.1656 558.659 24.8568 -144.168 119.652 -442.997 PRESSAVG: 3650200 747.42 85.9115 38.7016 85.9115 322.27 44.0774 33.464 41.2184 -1096.38 GPRESSAVG: 3650200 756.338 87.8541 34.2712 80.7427 329.016 47.399 26.7807 35.2385 -1096.82 ENERGY: 3650200 6433.6601 12219.3024 5054.3906 274.3359 -113533.1405 1588.3887 1.9720 0.0000 35331.8524 -52629.2385 309.5557 -87961.0908 -52449.0200 309.8525 -11592.1114 423.2729 456035.9980 -8.8964 -3.8226 SMD 3650300 -17.6032 -10.3925 -29.1821 0 0 -134.99 PRESSURE: 3650300 -11571.6 -97.2618 -4.99708 -97.2618 -11956.6 -87.054 4.37161 -84.047 -13465.6 GPRESSURE: 3650300 771.434 -33.3095 -102.36 -165.145 98.9618 -117.825 -145.398 141.158 -1348.76 PRESSAVG: 3650300 637.465 89.1272 72.1688 89.1272 311.009 21.7509 75.3045 27.3484 -969.538 GPRESSAVG: 3650300 638.411 74.4174 73.8103 99.5468 314.371 16.3891 84.4746 37.2396 -976.943 ENERGY: 3650300 6372.9409 12326.3453 5038.8151 250.2796 -113136.2138 1186.1186 2.2403 0.0000 35273.6513 -52685.8227 309.0458 -87959.4740 -52500.9684 309.9018 -12331.2591 -159.4533 456680.7291 -7.0213 -8.0537 SMD 3650400 -17.4858 -10.4028 -29.534 0 0 -110.61 PRESSURE: 3650400 -11539.3 305.902 -261.21 305.902 -12402.1 -146.568 -240.323 -151.559 -13556.2 GPRESSURE: 3650400 667.08 120.513 -214.456 37.9615 -196.649 -19.5065 -258.778 -142.236 -1454.17 PRESSAVG: 3650400 777.08 68.6836 90.1905 68.6836 396.404 -86.5254 105.227 -86.4195 -1106.1 GPRESSAVG: 3650400 777.26 82.4674 87.5999 53.2692 395.299 -79.8053 112.885 -85.9901 -1108.71 ENERGY: 3650400 6408.5343 12326.0069 5048.1708 247.3647 -112884.1922 925.4908 2.2388 0.0000 35265.2995 -52661.0865 308.9726 -87926.3859 -52477.9958 309.8613 -12499.2130 -327.9118 456933.9295 22.4612 21.2817 SMD 3650500 -17.7023 -10.4568 -29.4425 0 0 -117.035 PRESSURE: 3650500 -11606.6 422.758 211.467 422.758 -11559.2 174.13 237.653 162.544 -13079.9 GPRESSURE: 3650500 780.315 145.694 158.159 33.9775 658.788 125.446 256.105 155.182 -928.139 PRESSAVG: 3650500 784.72 146.205 43.9869 146.205 310.122 -44.245 69.6795 -54.1715 -1053.59 GPRESSAVG: 3650500 784.302 129.589 43.4521 152.43 309.147 -43.479 59.1368 -66.1012 -1048.67 ENERGY: 3650500 6398.7478 12241.4846 4986.0434 244.0440 -113506.5536 1379.7177 1.9663 0.0000 35565.2518 -52689.2981 311.6006 -88254.5499 -52500.6486 310.2623 -12081.9170 170.3212 455855.0537 13.7502 14.9261 SMD 3650600 -17.9906 -10.2667 -29.3922 0 0 -120.604 PRESSURE: 3650600 -11733.6 390.76 19.5773 390.76 -11361.1 -141.344 54.3581 -146.99 -13821.9 GPRESSURE: 3650600 460.595 253.478 87.3019 276.582 680.359 -172.07 70.4491 -134.669 -1450.71 PRESSAVG: 3650600 734.956 91.3326 74.5938 91.3326 470.603 -67.9319 101.678 -77.4197 -1298.89 GPRESSAVG: 3650600 724.857 105.652 82.6084 89.8665 477.573 -75.1857 93.3009 -58.682 -1298.12 ENERGY: 3650600 6404.0899 12304.0510 5037.5172 264.5051 -113040.0527 1083.8245 2.1397 0.0000 35231.8980 -52712.0272 308.6800 -87943.9252 -52522.7545 310.7844 -12305.5268 -103.2505 456889.2461 -31.1089 -31.8963 SMD 3650700 -17.7185 -10.3808 -29.278 0 0 -128.607 PRESSURE: 3650700 -11773.3 173.968 163.314 173.968 -11726.7 -288.878 187.843 -298.403 -13649.5 GPRESSURE: 3650700 277.528 65.5864 210.557 -34.2552 478.327 -62.8731 255.806 -100.114 -1531.22 PRESSAVG: 3650700 769.126 91.5825 126.007 91.5825 505.456 -138.27 154.868 -145.657 -1282.46 GPRESSAVG: 3650700 766.547 89.3056 128.268 95.3103 499.491 -139.528 159.001 -149.315 -1287.12 ENERGY: 3650700 6306.5567 12271.5634 4988.4014 257.7244 -112961.2688 1045.2195 2.0349 0.0000 35421.1397 -52668.6287 310.3380 -88089.7684 -52475.2275 309.8465 -12383.1568 -258.4561 456493.6875 -2.6249 -7.0288 SMD 3650800 -17.4209 -10.5822 -29.2706 0 0 -129.19 PRESSURE: 3650800 -11537.6 257.548 77.418 257.548 -12180.1 -169.814 79.6268 -179.797 -13257.8 GPRESSURE: 3650800 225.209 92.0774 155.964 -22.077 69.9089 -71.7938 -33.9661 -114.8 -1266.23 PRESSAVG: 3650800 690.733 129.131 160.259 129.131 396.518 -152.221 171.182 -160.438 -1108.63 GPRESSAVG: 3650800 696.602 119.594 153.94 132.608 398.008 -148.965 163.941 -167.91 -1107.01 ENERGY: 3650800 6377.5838 12265.7142 5035.3501 248.9378 -113231.0305 1064.6556 0.9322 0.0000 35505.3765 -52732.4803 311.0760 -88237.8568 -52542.7485 310.1793 -12325.1539 -323.7027 455590.6561 -7.1259 -4.1326 SMD 3650900 -17.1154 -10.7123 -29.332 0 0 -124.995 PRESSURE: 3650900 -11064.7 329.513 300.057 329.513 -11627.2 -77.402 297.017 -74.3483 -13285.2 GPRESSURE: 3650900 868.422 171.485 382.337 301.252 507.65 -167.153 228.833 16.6266 -1163.99 PRESSAVG: 3650900 659.416 105.101 162.322 105.101 493.869 -122.298 162.659 -124.497 -1262.62 GPRESSAVG: 3650900 663.166 104.992 165.536 99.9984 491.831 -130.294 167.523 -117.248 -1254.64 ENERGY: 3650900 6354.8735 12352.0938 5032.5059 261.8658 -113159.5495 1263.4290 0.8523 0.0000 35205.4691 -52688.4601 308.4484 -87893.9292 -52502.6122 309.8357 -11992.3313 70.6948 456348.8039 -36.4458 -33.2141 SMD 3651000 -17.2243 -10.9057 -29.3617 0 0 -122.997 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3651000 -11568.4 -203.087 22.5237 -203.087 -11783.9 -9.52516 22.583 -3.33458 -13572.8 GPRESSURE: 3651000 530.65 -141.659 33.6336 -240.798 567.591 -70.246 17.4087 -18.7098 -1264.4 PRESSAVG: 3651000 625.727 37.5922 189.1 37.5922 507.666 -15.9552 189.478 -11.4161 -1116.19 GPRESSAVG: 3651000 629.132 53.4431 179.864 37.7346 499.749 -8.56489 194.297 -9.33452 -1120.12 TIMING: 3651000 CPU: 84979.4, 0.0233774/step Wall: 84979.4, 0.0233774/step, 15.2537 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3651000 6394.4796 12291.5333 5015.7518 253.3785 -113352.0207 1332.7094 1.1726 0.0000 35389.9725 -52673.0229 310.0649 -88062.9955 -52482.0029 309.5027 -12308.3694 -55.3863 456436.1259 5.7337 2.9211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3651000 WRITING COORDINATES TO DCD FILE AT STEP 3651000 WRITING COORDINATES TO RESTART FILE AT STEP 3651000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3651000 FINISHED WRITING RESTART VELOCITIES SMD 3651100 -17.2707 -10.8454 -29.4536 0 0 -116.685 PRESSURE: 3651100 -11044.2 87.7963 -18.3728 87.7963 -11594.1 131.094 -23.2519 136.78 -13510.5 GPRESSURE: 3651100 1057.72 65.7529 95.5466 -66.3577 580.792 288.408 -13.9717 89.7068 -1035.1 PRESSAVG: 3651100 587.489 -69.4863 51.7336 -69.4863 494.184 -6.06807 48.8504 -0.0987778 -1101.46 GPRESSAVG: 3651100 585.608 -69.6132 51.1185 -70.9518 498.555 -14.303 56.5455 -2.17503 -1100.54 ENERGY: 3651100 6410.6451 12259.9952 5002.5721 253.3803 -113005.6033 1150.4194 1.6914 0.0000 35291.8024 -52635.0974 309.2048 -87926.8998 -52454.9395 310.2872 -12049.6177 201.1393 456743.8317 -6.5947 -5.4574 SMD 3651200 -17.3632 -10.8737 -30.0594 0 0 -74.6628 PRESSURE: 3651200 -11421.3 53.9434 89.2076 53.9434 -12143.9 -24.2307 87.2986 -24.7414 -13653.2 GPRESSURE: 3651200 613.859 85.4612 357.738 63.248 19.9259 281.316 156.621 -52.2041 -1168.14 PRESSAVG: 3651200 626.484 5.3727 145.08 5.3727 468.784 47.5737 148.508 48.9991 -1189.39 GPRESSAVG: 3651200 617.066 -9.41822 148.504 7.22352 478.282 64.0704 132.941 47.5485 -1183.08 ENERGY: 3651200 6457.0661 12237.8182 5015.3888 278.3624 -113256.2406 1234.3727 1.8465 0.0000 35382.4995 -52648.8863 309.9995 -88031.3858 -52464.9205 310.2353 -12406.1447 -178.1171 456286.4337 -31.3747 -29.2424 SMD 3651300 -17.1997 -11.1499 -29.8802 0 0 -87.1847 PRESSURE: 3651300 -11834.3 -364.341 -257.477 -364.341 -12034.3 52.3431 -257.252 49.5285 -13684.9 GPRESSURE: 3651300 612.083 -135.734 -170.216 -77.6216 155.893 57.1851 -76.8618 27.0173 -1409.37 PRESSAVG: 3651300 725.128 -13.2872 -18.9227 -13.2872 412.365 24.5314 -21.9192 23.953 -1059.06 GPRESSAVG: 3651300 722.094 -0.986553 -14.2655 -9.60176 411.616 22.3523 -15.251 25.0152 -1063.49 ENERGY: 3651300 6446.5811 12198.2427 5082.9013 260.0820 -113256.6506 1140.8816 0.9639 0.0000 35431.9260 -52695.0719 310.4325 -88126.9979 -52509.0266 310.2825 -12517.8263 -213.7983 456773.5195 26.1458 23.4084 SMD 3651400 -17.4323 -11.0839 -29.5539 0 0 -109.92 PRESSURE: 3651400 -11523.9 -133.565 190.518 -133.565 -11420.7 -166.342 190.263 -163.977 -13192.4 GPRESSURE: 3651400 819.874 6.76572 235.441 76.1996 830.627 -91.5432 -57.4903 -17.3693 -918.208 PRESSAVG: 3651400 652.355 30.1545 109.044 30.1545 437.898 30.5432 107.49 30.8748 -1146.25 GPRESSAVG: 3651400 657.379 28.5221 99.4371 26.1719 427.625 25.0629 109.112 34.1722 -1153.77 ENERGY: 3651400 6389.1316 12280.1245 5056.7516 254.6518 -113446.9240 1510.8986 0.7022 0.0000 35135.0183 -52819.6453 307.8312 -87954.6636 -52636.3331 310.0697 -12045.6825 244.0976 457013.1672 -18.6657 -22.9220 SMD 3651500 -17.2048 -10.7425 -29.3871 0 0 -121.584 PRESSURE: 3651500 -11707 203.828 34.4047 203.828 -11711.8 -277.536 38.5084 -274.042 -13251 GPRESSURE: 3651500 295.056 117.677 3.25052 186.061 519.858 -149.146 -52.2074 39.918 -1159 PRESSAVG: 3651500 688.955 80.6178 64.2795 80.6178 458.934 -87.8079 68.934 -84.6964 -1187.66 GPRESSAVG: 3651500 695.859 70.6254 71.7268 71.9837 462.098 -80.3054 61.7213 -87.1395 -1180.4 ENERGY: 3651500 6476.7984 12252.6696 5003.6485 256.0107 -113530.7556 1379.7576 0.9014 0.0000 35292.4798 -52868.4898 309.2108 -88160.9696 -52682.6033 309.1316 -12223.2699 -114.6959 456893.0502 -13.2575 -7.4807 SMD 3651600 -17.4584 -10.302 -29.1758 0 0 -136.331 PRESSURE: 3651600 -11436.1 -93.0754 300.265 -93.0754 -11922.9 328.587 314.52 336.923 -13042 GPRESSURE: 3651600 531.923 8.06092 281.06 107.342 254.522 266.814 239.965 329.49 -998.918 PRESSAVG: 3651600 665.676 71.465 162.83 71.465 485.017 13.5866 169.693 19.917 -1149.57 GPRESSAVG: 3651600 659.696 79.8929 156.021 74.975 493.736 -0.794432 174.78 17.8302 -1152.39 ENERGY: 3651600 6426.9152 12216.4532 5056.7589 250.8175 -113346.8875 1272.5872 0.7691 0.0000 35250.9274 -52871.6592 308.8467 -88122.5865 -52687.8523 309.0350 -12133.6716 -70.8244 457001.5854 0.3750 0.3487 SMD 3651700 -17.5659 -10.3204 -29.3543 0 0 -123.998 PRESSURE: 3651700 -12401 102.734 396.585 102.734 -11589.7 -224.01 412.067 -217.112 -14000.9 GPRESSURE: 3651700 184.207 52.4877 349.073 80.0516 368.648 -276.069 352.633 -118.898 -1653.26 PRESSAVG: 3651700 659.747 80.825 122.279 80.825 578.375 -55.7027 133.247 -47.9815 -1192.06 GPRESSAVG: 3651700 662.052 82.5999 125.022 73.3559 571.987 -60.9806 136.967 -43.5153 -1185.3 ENERGY: 3651700 6371.8704 12347.5212 5022.6044 262.4540 -113523.1164 1267.8567 0.7778 0.0000 35273.5368 -52976.4951 309.0448 -88250.0319 -52789.6757 309.3239 -12663.8596 -366.8010 456496.2873 15.3549 16.2476 SMD 3651800 -18.0058 -10.3476 -29.8731 0 0 -88.0241 PRESSURE: 3651800 -11951.7 -9.827 -307.187 -9.827 -11348.2 -24.0371 -298.969 -15.1115 -13651.6 GPRESSURE: 3651800 467.475 -90.6164 45.0651 -194.142 577.937 -58.4709 -17.2296 82.3032 -1349.66 PRESSAVG: 3651800 549.623 25.2265 -7.79304 25.2265 489.607 46.3291 6.41371 53.2109 -1114.7 GPRESSAVG: 3651800 556.116 1.51583 -4.38449 36.5787 486.163 65.9645 -0.0206277 49.9656 -1118.75 ENERGY: 3651800 6308.5009 12218.1832 5073.4465 268.5180 -113415.9274 1190.1813 0.8574 0.0000 35379.4445 -52976.7956 309.9727 -88356.2401 -52789.7915 309.6463 -12317.1351 -101.4177 456079.0799 -25.1567 -25.4914 SMD 3651900 -17.8322 -10.5396 -29.9254 0 0 -84.4621 PRESSURE: 3651900 -11761.3 -129.573 -354.03 -129.573 -11311.1 -207.134 -353.282 -205.614 -13150.8 GPRESSURE: 3651900 797.871 -151.479 -139.053 -250.07 836.107 -223.141 -104.438 -210.341 -948.414 PRESSAVG: 3651900 559.76 -26.0895 26.9909 -26.0895 523.523 -32.4523 32.6675 -24.9721 -1042.99 GPRESSAVG: 3651900 549.727 -14.3988 22.2131 -18.9417 525.937 -51.3831 35.2042 -18.1071 -1047.53 ENERGY: 3651900 6365.5407 12196.6772 5072.4749 249.3892 -113484.1393 1355.0599 0.8442 0.0000 35192.2128 -53051.9403 308.3323 -88244.1532 -52860.5337 309.3642 -12074.4055 228.5210 455541.6473 13.4299 9.3790 SMD 3652000 -17.465 -10.387 -29.8865 0 0 -87.2281 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3652000 -12066.7 164.704 -239.518 164.704 -11340.8 126.183 -241.022 118.421 -13193.9 GPRESSURE: 3652000 601.738 137.243 -57.3567 1.87992 646.405 -190.438 -91.0807 -50.5034 -870.742 PRESSAVG: 3652000 610.963 27.9489 -83.6492 27.9489 565.725 45.3725 -82.9435 42.8912 -1125.17 GPRESSAVG: 3652000 609.065 45.5005 -88.1588 19.1558 568.987 54.2974 -78.6888 30.2871 -1134.29 TIMING: 3652000 CPU: 85002.7, 0.0233487/step Wall: 85002.7, 0.0233487/step, 15.2286 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3652000 6415.0568 12309.4594 5093.5254 262.1193 -113519.5953 1340.8656 1.9094 0.0000 34944.7052 -53151.9542 306.1638 -88096.6594 -52969.5327 308.4426 -12200.4805 125.8002 455664.5292 17.1719 14.5862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3652000 WRITING COORDINATES TO DCD FILE AT STEP 3652000 WRITING COORDINATES TO RESTART FILE AT STEP 3652000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3652000 FINISHED WRITING RESTART VELOCITIES SMD 3652100 -17.0826 -10.3209 -29.5361 0 0 -111.647 PRESSURE: 3652100 -11361.4 368.114 -236.577 368.114 -11323.9 123.939 -236.003 119.364 -13247.4 GPRESSURE: 3652100 1072.85 167.053 -139.351 362.848 746.097 -35.2108 -188.094 21.7056 -1120.1 PRESSAVG: 3652100 578.353 31.6955 -145.854 31.6955 502.38 7.45665 -141.819 2.28393 -1182.81 GPRESSAVG: 3652100 578.869 27.7829 -146.751 25.1972 504.285 10.1582 -144.763 3.13959 -1173.08 ENERGY: 3652100 6466.6099 12107.3871 5019.4205 253.2587 -113522.9950 1198.9826 1.9633 0.0000 35304.0789 -53171.2940 309.3124 -88475.3729 -52987.2355 308.4383 -11977.5760 232.9475 455627.4845 -34.0242 -29.9740 SMD 3652200 -17.397 -10.2157 -29.5147 0 0 -113.2 PRESSURE: 3652200 -11861.3 -55.9443 -107.129 -55.9443 -11032.7 -327.465 -100.396 -326.554 -13285 GPRESSURE: 3652200 364.956 4.88868 -76.0081 39.922 701.542 -296.699 -187.358 -196.681 -1326.64 PRESSAVG: 3652200 517.876 46.4467 -186.481 46.4467 515.021 -67.8003 -179.317 -68.7019 -1076.49 GPRESSAVG: 3652200 514.118 46.8922 -180.031 49.5987 515.748 -61.8425 -185.836 -61.9503 -1071.36 ENERGY: 3652200 6405.9548 12300.4593 5032.0023 236.5187 -113280.4663 1238.9391 1.6923 0.0000 35006.9824 -53057.9175 306.7094 -88064.8999 -52873.6985 309.5229 -12059.6840 -86.7134 455049.7700 -14.5310 -13.8330 LDB: ============= START OF LOAD BALANCING ============== 85051.8 LDB: ============== END OF LOAD BALANCING =============== 85051.8 SMD 3652300 -17.4049 -10.0578 -29.3216 0 0 -126.688 PRESSURE: 3652300 -11753.4 46.3982 -208.836 46.3982 -11497.7 415.216 -206.757 415.696 -13434.5 GPRESSURE: 3652300 515.703 285.445 30.2296 186.152 491.94 358.225 20.6729 343.702 -1110.5 PRESSAVG: 3652300 570.028 21.9302 19.2092 21.9302 572.171 -39.0646 23.159 -37.7652 -1191.05 GPRESSAVG: 3652300 583.989 15.3745 15.7316 24.5975 568.516 -51.0859 23.4555 -40.3001 -1197.82 ENERGY: 3652300 6289.3928 12297.8941 5051.7462 245.0428 -113484.7793 1223.0183 1.5137 0.0000 35346.7033 -53029.4681 309.6858 -88376.1714 -52840.5437 309.3886 -12228.5137 -34.2864 454938.0007 -16.2846 -15.1055 LDB: ============= START OF LOAD BALANCING ============== 85054.1 LDB: TIME 85054.1 LOAD: AVG 1.55109 MAX 1.59931 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27131 LDB: TIME 85054.1 LOAD: AVG 1.55109 MAX 1.59931 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27131 LDB: ============== END OF LOAD BALANCING =============== 85054.1 SMD 3652400 -17.4504 -10.4089 -29.6077 0 0 -106.882 PRESSURE: 3652400 -11379.4 361.879 -231.127 361.879 -11587 -3.80713 -232.652 -2.58868 -13268.2 GPRESSURE: 3652400 695.893 143.319 -201.767 315.343 676.385 -130.848 -162.829 -96.1752 -970.406 PRESSAVG: 3652400 597.639 60.3523 -71.4342 60.3523 497.356 36.8304 -70.083 38.4015 -1075.03 GPRESSAVG: 3652400 594.525 52.9679 -65.5852 71.4069 488.663 35.5686 -73.6018 36.4049 -1067.82 ENERGY: 3652400 6352.7988 12175.4954 5070.7291 270.4263 -113303.3480 1250.9884 1.5145 0.0000 35213.4109 -52967.9846 308.5180 -88181.3955 -52780.7308 308.3569 -12078.1804 133.9569 455812.3647 6.6550 5.1231 SMD 3652500 -17.5072 -10.5231 -29.7687 0 0 -95.7642 PRESSURE: 3652500 -11608.6 225.383 -93.4658 225.383 -11252.9 22.3162 -91.213 24.3288 -13137.9 GPRESSURE: 3652500 545.112 95.1136 39.4719 29.3344 624.3 3.74881 5.67012 -113.674 -1272.81 PRESSAVG: 3652500 617.006 13.205 -36.8575 13.205 489.539 -92.0934 -37.7549 -89.978 -1163.34 GPRESSAVG: 3652500 605.025 19.4056 -37.1558 6.89388 497.256 -88.844 -32.0502 -84.006 -1169.97 ENERGY: 3652500 6324.8388 12231.5617 5005.7124 250.3912 -113183.1212 1136.7774 0.9833 0.0000 35211.1405 -53021.7159 308.4981 -88232.8563 -52829.2417 309.2740 -11999.8069 -34.4659 455559.8492 -18.9321 -22.5622 SMD 3652600 -17.1673 -10.292 -29.4359 0 0 -118.958 PRESSURE: 3652600 -11714.6 118.619 -191.174 118.619 -11540.2 447.723 -171.566 450.181 -13519.8 GPRESSURE: 3652600 603.315 166.117 -122.489 5.46991 315.348 364.71 -182.199 249.671 -1549.43 PRESSAVG: 3652600 510.345 -5.44109 -111.481 -5.44109 570.253 15.5084 -101.392 16.6953 -1109.58 GPRESSAVG: 3652600 523.379 0.0365949 -109.544 0.5707 573.001 19.3939 -103.66 9.39626 -1108.8 ENERGY: 3652600 6350.4200 12155.1586 5030.7184 246.9587 -112958.9887 897.5018 1.7155 0.0000 35229.3570 -53047.1587 308.6577 -88276.5157 -52861.9310 308.7019 -12258.2095 -210.2545 455401.5674 -9.6610 -4.1405 SMD 3652700 -16.8882 -10.9689 -29.8884 0 0 -87.5826 PRESSURE: 3652700 -11488.4 -57.4788 26.3138 -57.4788 -11957.6 217.231 36.1889 224.856 -13820.6 GPRESSURE: 3652700 519.98 -78.509 157.968 -183.677 375.77 183.001 18.3289 44.0283 -1816.16 PRESSAVG: 3652700 764.692 -8.94818 -16.7876 -8.94818 510.987 154.346 -2.43696 157.825 -1247.4 GPRESSAVG: 3652700 763.13 -6.88891 -11.5778 -14.8952 510.51 158.551 -6.29897 153.18 -1242.11 ENERGY: 3652700 6448.5088 12041.7109 5080.5291 245.0326 -112998.7994 1052.1504 0.8005 0.0000 35164.6858 -52965.3813 308.0911 -88130.0671 -52782.1417 308.4495 -12422.1853 -306.8038 455162.0901 9.4279 10.5104 SMD 3652800 -17.1657 -11.1473 -29.7826 0 0 -95.0042 PRESSURE: 3652800 -11424.8 -201.323 -661.057 -201.323 -11655 266.748 -654.228 262.367 -13455.8 GPRESSURE: 3652800 947.621 -167.897 -389.975 -107.109 487.543 122.397 -442.351 122.807 -1376.97 PRESSAVG: 3652800 709.078 -67.1113 -132.327 -67.1113 493.693 100.437 -123.2 104.727 -1169.61 GPRESSAVG: 3652800 713.104 -68.9162 -136.485 -74.6343 496.592 94.6982 -108.298 120.691 -1173.45 ENERGY: 3652800 6374.8888 12296.1859 5034.6861 248.0307 -113238.2513 1088.1860 0.3439 0.0000 35298.0474 -52897.8824 309.2595 -88195.9298 -52713.9742 309.1261 -12178.5060 19.3994 454277.7297 11.0550 12.0811 SMD 3652900 -17.4523 -11.0293 -30.1662 0 0 -68.4213 PRESSURE: 3652900 -11032 -304.205 -129.416 -304.205 -11284.3 32.9584 -115.776 28.8055 -13183 GPRESSURE: 3652900 1421.2 -165.103 0.283124 -302.176 968.214 52.5459 24.3412 1.58112 -840.663 PRESSAVG: 3652900 742.378 -28.0411 -66.6056 -28.0411 504.262 266.027 -53.1486 259.865 -1332.61 GPRESSAVG: 3652900 743.541 -28.1194 -72.3838 -22.063 502.39 272.045 -56.6833 247.297 -1323.52 ENERGY: 3652900 6438.5736 12291.2775 5096.3554 243.0562 -113435.6696 1253.6229 1.1350 0.0000 35204.5276 -52907.1213 308.4402 -88111.6489 -52729.7188 310.2997 -11833.0940 516.2508 453584.0323 -28.6556 -25.8623 SMD 3653000 -17.5008 -10.5325 -29.7097 0 0 -100.21 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3653000 -12173.7 137.858 -303.373 137.858 -12152.4 -9.837 -278.487 -9.80647 -13609.7 GPRESSURE: 3653000 317.174 232.321 -39.1612 172.335 228.851 112.425 -163.787 -102.838 -1474.4 PRESSAVG: 3653000 620.77 -65.7671 -75.5543 -65.7671 606.473 156.536 -52.2544 152.938 -1291.44 GPRESSAVG: 3653000 609.633 -64.1215 -66.8492 -62.8641 613.467 146.923 -52.1228 161.722 -1301.08 TIMING: 3653000 CPU: 85026, 0.0232848/step Wall: 85026, 0.0232848/step, 15.1804 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3653000 6393.2053 12369.1495 5062.8427 247.6825 -112965.2340 889.8774 1.5950 0.0000 35069.8610 -52931.0205 307.2603 -88000.8816 -52752.3987 309.9765 -12645.2937 -309.4578 455382.8726 -21.3977 -25.9929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3653000 WRITING COORDINATES TO DCD FILE AT STEP 3653000 WRITING COORDINATES TO RESTART FILE AT STEP 3653000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3653000 FINISHED WRITING RESTART VELOCITIES SMD 3653100 -17.4014 -10.3448 -29.7602 0 0 -96.7709 PRESSURE: 3653100 -11741 -174.536 -424.886 -174.536 -12041.6 114.69 -400.371 122.408 -13276.4 GPRESSURE: 3653100 876.127 75.3783 -231.762 -244.078 495.69 49.3838 -218.996 -27.0268 -946.445 PRESSAVG: 3653100 644.765 57.2092 -152.294 57.2092 456.45 32.3428 -126.839 40.7035 -1073.04 GPRESSAVG: 3653100 643.907 52.7477 -153.992 56.4653 455.296 35.1631 -136.461 47.0974 -1080.57 ENERGY: 3653100 6320.1670 12243.8118 5036.7366 252.7822 -113248.8429 1251.3108 2.2365 0.0000 35287.3429 -52854.4550 309.1658 -88141.7979 -52667.6443 310.0091 -12352.9868 141.7907 454599.7481 9.3926 6.2123 SMD 3653200 -16.9176 -10.6981 -29.744 0 0 -97.9666 PRESSURE: 3653200 -11035.1 -0.144465 -329.248 -0.144465 -11405 -133.514 -313.798 -136.282 -13089.3 GPRESSURE: 3653200 942.394 52.6674 -64.873 -46.967 783.138 -110.751 70.8415 35.497 -875.209 PRESSAVG: 3653200 659.542 -4.23166 -92.7783 -4.23166 504.684 40.1842 -73.2145 43.5311 -1199.32 GPRESSAVG: 3653200 658.248 5.08967 -103.232 -11.569 490.573 45.8213 -50.3686 40.5268 -1181.89 ENERGY: 3653200 6376.1856 12248.2698 4978.6814 243.9494 -113263.7693 1198.2559 2.2802 0.0000 35287.3437 -52928.8034 309.1658 -88216.1470 -52745.4976 309.4021 -11843.1513 283.4409 455145.2779 -11.6985 -11.0231 SMD 3653300 -16.97 -10.0468 -29.3787 0 0 -123.417 PRESSURE: 3653300 -11794.3 364.491 -220.982 364.491 -12636.8 -114.255 -216.955 -117.955 -13750.8 GPRESSURE: 3653300 192.245 214.688 -240.926 196.957 -118.05 -59.3504 -161.042 -89.4778 -1619.75 PRESSAVG: 3653300 678.995 100.264 -93.0871 100.264 555.21 -83.8009 -81.3112 -88.198 -1196.58 GPRESSAVG: 3653300 686.16 99.0541 -91.9413 104.4 558.895 -88.5326 -97.426 -95.6534 -1207.06 ENERGY: 3653300 6403.7602 12348.3034 5090.8511 249.7572 -113125.9382 999.8990 1.3885 0.0000 35118.8657 -52913.1131 307.6897 -88031.9788 -52727.9141 310.0321 -12727.3156 -515.1852 455688.5719 12.5418 12.6633 SMD 3653400 -17.6337 -9.96606 -29.4966 0 0 -115.29 PRESSURE: 3653400 -10766.9 547.824 -44.2884 547.824 -11232.7 -51.4275 -46.2224 -54.2348 -13058 GPRESSURE: 3653400 1326.14 194.979 77.0265 264.852 957.371 -162.103 92.5725 146.745 -744.157 PRESSAVG: 3653400 733.406 93.6443 43.296 93.6443 453.652 -97.378 43.584 -100.701 -1228.01 GPRESSAVG: 3653400 733.9 90.6543 51.0201 100.121 454.802 -103.762 43.5703 -98.5597 -1227.74 ENERGY: 3653400 6364.7444 12216.6195 4980.1975 236.2604 -113315.4791 1259.1685 1.9251 0.0000 35250.4638 -53006.1000 308.8426 -88256.5638 -52824.2429 309.2535 -11685.8559 513.1191 454516.8287 -13.6512 -13.0121 SMD 3653500 -17.2677 -9.8056 -29.2926 0 0 -129.536 PRESSURE: 3653500 -11943 462.582 -15.4952 462.582 -12150.1 201.901 -5.61894 201.155 -14117.1 GPRESSURE: 3653500 143.207 71.5898 -102.196 253.503 2.04005 137.806 106.12 139.728 -2051.59 PRESSAVG: 3653500 722.363 168.171 -0.987154 168.171 543.657 -22.8042 1.42564 -23.8638 -1202.33 GPRESSAVG: 3653500 718.255 165.429 -15.19 167.71 541.587 -18.8831 -4.66181 -24.4525 -1197.98 ENERGY: 3653500 6367.2927 12292.7359 5002.9394 247.5653 -112743.5987 631.2054 1.2399 0.0000 35205.7321 -52994.8881 308.4507 -88200.6202 -52810.2287 308.9856 -12736.7459 -635.4473 456414.7655 21.2308 20.6201 SMD 3653600 -17.6516 -9.81988 -29.3642 0 0 -124.629 PRESSURE: 3653600 -11730 414.045 -110.21 414.045 -11865.9 -99.2882 -92.2365 -105.542 -14484.7 GPRESSURE: 3653600 372.369 224.607 -79.186 201.961 182.88 134.477 -81.339 0.429829 -2147.24 PRESSAVG: 3653600 720.863 174.329 56.888 174.329 441.295 -20.1507 68.4679 -26.515 -1229.08 GPRESSAVG: 3653600 720.81 185.558 73.0595 168.81 447.088 -16.4176 60.1091 -28.4145 -1231.12 ENERGY: 3653600 6458.3430 12242.5966 5008.9329 235.0713 -112749.6221 810.5500 0.9843 0.0000 35023.5175 -52969.6265 306.8543 -87993.1440 -52784.5956 308.4297 -12693.5523 -530.6621 456096.6111 -22.3078 -21.0748 SMD 3653700 -18.5656 -9.90823 -29.4412 0 0 -119.348 PRESSURE: 3653700 -10838.4 360.869 -82.3403 360.869 -11163.1 -414.57 -76.5834 -417.63 -13230.4 GPRESSURE: 3653700 1215.07 243.281 -148.79 178.505 800.788 -228.827 -111.535 -108.158 -1048.34 PRESSAVG: 3653700 746.064 157.736 -27.3874 157.736 451.719 -112.752 -15.3087 -119.189 -1154.64 GPRESSAVG: 3653700 746.797 152.482 -31.7753 161.81 445.765 -115.634 10.7869 -121.181 -1160.1 ENERGY: 3653700 6351.4092 12255.4053 4991.9606 247.7928 -113125.8681 1339.1427 0.7184 0.0000 34990.8900 -52948.5489 306.5684 -87939.4390 -52764.5677 308.2640 -11743.9738 322.5055 454957.6298 14.3820 10.8203 SMD 3653800 -18.3682 -10.1492 -29.4171 0 0 -121.095 PRESSURE: 3653800 -11025.3 208.631 261.921 208.631 -11391.5 177.695 260.717 177.579 -13437.4 GPRESSURE: 3653800 1015.22 382.117 219.272 387.729 631.567 130.878 362.095 -46.4306 -1282.56 PRESSAVG: 3653800 745.19 118.837 58.4925 118.837 550.149 15.1952 60.8129 13.2489 -1371.74 GPRESSAVG: 3653800 743.675 113.901 64.7689 128.78 553.892 18.0628 47.8462 19.2701 -1367.63 ENERGY: 3653800 6362.8197 12282.1827 5021.6641 238.0672 -113254.4195 1143.8148 1.2446 0.0000 35181.0946 -53023.5319 308.2349 -88204.6265 -52839.4896 309.0888 -11951.3840 121.4080 454553.7232 -25.4685 -23.3528 SMD 3653900 -17.5923 -10.2673 -29.5277 0 0 -113.478 PRESSURE: 3653900 -11771.6 -40.5901 -345.301 -40.5901 -11372.7 87.1859 -345.382 77.8576 -13591.1 GPRESSURE: 3653900 639.256 -91.0008 -112.263 52.9294 627.55 -8.34004 -110.123 -102.837 -1317.99 PRESSAVG: 3653900 702.132 100.164 107.492 100.164 583.604 -133.497 105.496 -138.799 -1235.23 GPRESSAVG: 3653900 707.455 106.162 103.689 87.6525 585.181 -134.297 93.8538 -150.38 -1226.01 ENERGY: 3653900 6405.4644 12255.6629 5001.8291 240.7469 -113337.0557 1130.5465 1.2042 0.0000 35348.2891 -52953.3126 309.6997 -88301.6017 -52765.9114 308.9207 -12245.1491 -17.0614 454414.7187 16.8355 22.2096 SMD 3654000 -17.8236 -10.1844 -30.2822 0 0 -61.1271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3654000 -11458.4 350.91 -766.153 350.91 -11490.6 -41.4317 -756.95 -48.5857 -13462.4 GPRESSURE: 3654000 895.473 157.62 -435.576 40.1215 645.299 -109.97 -537.471 -6.86209 -1197.36 PRESSAVG: 3654000 768.013 40.7645 -52.2712 40.7645 640.523 -151.905 -49.6707 -156.843 -1305.21 GPRESSAVG: 3654000 766.193 29.7622 -55.7393 43.113 633.506 -146.326 -36.8742 -156.717 -1312.24 TIMING: 3654000 CPU: 85049.1, 0.0231272/step Wall: 85049.1, 0.0231272/step, 15.0712 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3654000 6334.6974 12329.3327 5052.7470 247.7816 -113173.2624 995.5414 0.8761 0.0000 35330.2461 -52882.0400 309.5416 -88212.2861 -52689.3120 310.2827 -12137.1440 114.4703 454525.5027 34.4411 29.1525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3654000 WRITING COORDINATES TO DCD FILE AT STEP 3654000 WRITING COORDINATES TO RESTART FILE AT STEP 3654000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3654000 FINISHED WRITING RESTART VELOCITIES SMD 3654100 -17.7135 -10.2562 -29.8461 0 0 -91.4937 PRESSURE: 3654100 -12191.7 -24.1333 260.402 -24.1333 -11810.8 -158.442 269.289 -171.937 -13775 GPRESSURE: 3654100 349.493 -69.0477 170.484 -65.234 270.944 -41.7191 179.358 -190.459 -1611.87 PRESSAVG: 3654100 711.431 53.4317 -20.2688 53.4317 604.958 -174.247 -12.6267 -182.796 -1289.94 GPRESSAVG: 3654100 708.338 56.4922 -34.2287 53.5219 605.434 -180.879 -24.9933 -175.239 -1289.05 ENERGY: 3654100 6391.8302 12260.9104 5007.3849 262.0368 -113488.5121 1198.7760 1.4103 0.0000 35268.9721 -53097.1913 309.0048 -88366.1633 -52914.7687 309.4456 -12592.4820 -330.4792 455953.8300 8.8159 8.2415 SMD 3654200 -18.1352 -10.4003 -29.8354 0 0 -92.3098 PRESSURE: 3654200 -11860.4 195.745 183.933 195.745 -11150.7 -78.6099 204.231 -89.6515 -13287.4 GPRESSURE: 3654200 667.836 -58.3831 86.1443 72.6003 880.473 88.9469 143.549 -28.8413 -867.35 PRESSAVG: 3654200 732.709 47.902 -14.5678 47.902 592.578 -67.4109 3.07371 -75.7501 -1200.62 GPRESSAVG: 3654200 739.051 50.1533 -3.94064 52.5294 603.479 -67.6261 14.6116 -81.8977 -1202.54 ENERGY: 3654200 6307.5477 12165.7271 5065.4196 249.4571 -113440.8609 1310.7675 1.3438 0.0000 35173.2341 -53167.3640 308.1660 -88340.5981 -52989.7633 308.6708 -12099.5073 226.9860 455343.0023 41.5546 46.6620 SMD 3654300 -18.4131 -10.1138 -30.3148 0 0 -59.0741 PRESSURE: 3654300 -11148.1 -220.977 -3.6078 -220.977 -11066.2 -225.602 13.987 -234.923 -13452.8 GPRESSURE: 3654300 888.943 -1.07673 62.1479 -12.4898 627.369 -225.108 8.85825 -131.563 -1082.16 PRESSAVG: 3654300 628.192 51.4729 27.6976 51.4729 562.183 -77.1754 53.0663 -87.5688 -1261.11 GPRESSAVG: 3654300 620.811 55.3245 32.4232 46.3052 546.052 -77.4023 57.3563 -84.0847 -1255.4 ENERGY: 3654300 6358.3296 12256.0834 5022.6077 259.2071 -113540.6006 1420.0575 1.1406 0.0000 35062.0292 -53161.1453 307.1917 -88223.1746 -52981.5595 308.4755 -11889.0367 144.7159 456475.6150 -23.5785 -29.5111 SMD 3654400 -18.1815 -9.59419 -30.2447 0 0 -64.0125 PRESSURE: 3654400 -11701.7 4.50375 -250.315 4.50375 -11178.1 -522.331 -228.214 -529.625 -13694.4 GPRESSURE: 3654400 516.2 116.821 -331.04 129.098 648.556 -316.565 -108.508 -457.287 -1281.82 PRESSAVG: 3654400 760.378 120.124 58.9223 120.124 585.495 -287.414 77.5161 -294.064 -1299.58 GPRESSAVG: 3654400 758.782 108.033 62.33 132.156 592.436 -289.693 81.2611 -291.722 -1299.18 ENERGY: 3654400 6393.1837 12143.4709 5033.5263 245.9748 -113531.7514 1301.3286 1.6278 0.0000 35296.6933 -53115.9458 309.2477 -88412.6391 -52929.4656 309.5241 -12191.3956 -39.0200 456254.6922 15.4327 17.3451 SMD 3654500 -17.8558 -9.9883 -30.004 0 0 -80.8064 PRESSURE: 3654500 -11272.9 135.649 169.144 135.649 -11653.7 -118.954 199.93 -123.915 -13816.9 GPRESSURE: 3654500 687.247 -139.033 280.346 24.5577 318.361 -122.377 164.96 -257.69 -1636.63 PRESSAVG: 3654500 801.677 69.9888 129.671 69.9888 541.416 -110.15 154.935 -117.042 -1249.2 GPRESSAVG: 3654500 803.716 73.9036 118.007 65.2613 546.646 -105.768 149.656 -125.515 -1251.51 ENERGY: 3654500 6403.4803 12164.6470 5071.5249 244.9734 -113712.4476 1330.5485 2.0861 0.0000 35289.9314 -53205.2559 309.1884 -88495.1873 -53017.1625 308.3111 -12247.8484 -210.3425 456656.4752 31.2972 32.9494 SMD 3654600 -17.4438 -10.538 -29.7623 0 0 -97.6666 PRESSURE: 3654600 -11618.9 213.991 41.8487 213.991 -11902.3 -68.9983 70.4516 -68.3162 -13955.1 GPRESSURE: 3654600 564.591 162.107 190.18 -50.0816 158.058 -140.491 127.15 -102.936 -1587 PRESSAVG: 3654600 796.957 38.9654 203.058 38.9654 554.238 -122.345 235.869 -123.894 -1388.06 GPRESSAVG: 3654600 802.042 42.9562 207.048 29.71 558.4 -135 225.116 -122.384 -1387.98 ENERGY: 3654600 6392.5330 12266.2515 5005.4727 261.7701 -113310.0561 973.9827 2.4579 0.0000 35140.1863 -53267.4019 307.8765 -88407.5882 -53083.2631 308.8134 -12492.0758 -288.1161 456531.3462 -12.2874 -9.1789 SMD 3654700 -17.4081 -10.4485 -29.5464 0 0 -112.736 PRESSURE: 3654700 -11984.5 -3.42821 -86.3594 -3.42821 -11616.2 -155.811 -61.1404 -159.503 -13604.9 GPRESSURE: 3654700 752.268 231.752 -147.29 -152.173 553.395 -381.878 -11.4722 -189.883 -1073.11 PRESSAVG: 3654700 832.242 82.6139 86.5047 82.6139 601.092 -112.819 113.336 -114.98 -1335.63 GPRESSAVG: 3654700 828.427 82.6415 91.5609 96.3656 592.802 -94.2503 117.134 -106.957 -1334.02 ENERGY: 3654700 6438.9923 12293.9844 5002.9937 241.2359 -113309.2378 1104.5314 1.7534 0.0000 35001.2388 -53224.5080 306.6591 -88225.7468 -53043.1763 308.1827 -12401.8820 77.5170 456736.6544 32.5684 29.0707 SMD 3654800 -17.4653 -10.0974 -29.5504 0 0 -112.531 PRESSURE: 3654800 -11464.5 155.712 -197.296 155.712 -11772.1 440.107 -169.101 431.61 -13499.8 GPRESSURE: 3654800 882.138 171.384 -1.21882 215.741 309.4 222.453 -115.206 285.69 -1269.58 PRESSAVG: 3654800 710.381 150.44 -55.7772 150.44 557.638 -133.771 -29.051 -142.575 -1276.15 GPRESSAVG: 3654800 710.619 148.47 -51.5577 141.149 554.611 -142.456 -24.0926 -144.293 -1280.81 ENERGY: 3654800 6388.2661 12347.7314 5018.6581 277.2942 -113440.1580 1183.4354 2.5075 0.0000 34959.9898 -53262.2755 306.2977 -88222.2653 -53074.7446 308.5121 -12245.4554 -26.0130 456219.3156 -2.7100 -5.1927 SMD 3654900 -17.7513 -10.1011 -29.5451 0 0 -112.969 PRESSURE: 3654900 -11666.8 177.267 -11.179 177.267 -11891.4 -46.6231 3.10856 -56.9689 -13425.4 GPRESSURE: 3654900 507.018 156.504 -5.16371 50.4287 271.42 7.41831 -15.7152 -28.1988 -1280.36 PRESSAVG: 3654900 764.793 102.233 62.3391 102.233 615.822 -54.3959 81.2285 -61.5503 -1230.86 GPRESSAVG: 3654900 753.911 110.804 58.5511 99.502 614.905 -60.5754 81.586 -58.2261 -1221.09 ENERGY: 3654900 6422.9925 12211.0058 5044.7686 254.7899 -113322.7628 1243.8331 2.0609 0.0000 34987.0086 -53156.3034 306.5344 -88143.3120 -52968.8826 308.3994 -12327.8525 -167.3065 456403.4472 49.9186 49.2416 SMD 3655000 -17.8225 -9.78061 -29.0948 0 0 -144.321 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3655000 -12193.3 370.414 -226.728 370.414 -11387.4 -88.8454 -219.849 -99.5543 -13036.1 GPRESSURE: 3655000 508.747 151.114 -130.648 268.674 705.958 51.916 -46.4566 -67.1231 -911.64 PRESSAVG: 3655000 724.502 134.036 -31.8127 134.036 624.845 -109.202 -25.1615 -119.34 -1282.58 GPRESSAVG: 3655000 730.484 135.333 -27.8304 125.738 625.293 -111.092 -26.845 -122.816 -1285.27 TIMING: 3655000 CPU: 85072.2, 0.0231149/step Wall: 85072.2, 0.0231149/step, 15.0568 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3655000 6422.2506 12273.5634 5015.0322 254.5451 -113480.8324 1243.3891 1.6219 0.0000 35132.8847 -53137.5453 307.8125 -88270.4300 -52956.6549 309.1617 -12205.5737 101.0214 455863.1362 22.2564 23.5011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3655000 WRITING COORDINATES TO DCD FILE AT STEP 3655000 WRITING COORDINATES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART VELOCITIES SMD 3655100 -17.9101 -10.1256 -29.523 0 0 -114.637 PRESSURE: 3655100 -11382.9 205.924 23.113 205.924 -11520.2 -422.494 26.6806 -424.656 -12890.7 GPRESSURE: 3655100 848.234 87.82 -8.62694 6.25039 285.326 -439.268 118.204 -364.754 -1152.64 PRESSAVG: 3655100 563.288 72.6282 -10.8961 72.6282 566.77 -94.9781 0.528316 -98.8576 -1181.38 GPRESSAVG: 3655100 562.667 62.6399 -13.1263 73.6588 576.608 -83.1294 4.7638 -102.73 -1191.32 ENERGY: 3655100 6485.0982 12148.5272 5090.4040 260.2140 -113340.4317 1142.4055 2.1919 0.0000 35121.9681 -53089.6229 307.7168 -88211.5909 -52908.6103 308.7278 -11931.2865 -6.3589 456317.8159 -17.1082 -17.3498 SMD 3655200 -17.8313 -10.7151 -29.3403 0 0 -127.407 PRESSURE: 3655200 -11477 84.0723 475.662 84.0723 -11552.2 62.8389 464.339 74.459 -13829.6 GPRESSURE: 3655200 753.125 -56.6745 198.801 -164.655 562.076 -45.9574 169.354 -51.2699 -1368.74 PRESSAVG: 3655200 531.001 31.9981 -18.7614 31.9981 597.261 -62.047 -22.2205 -59.0228 -1097.78 GPRESSAVG: 3655200 537.51 35.5325 -14.0297 43.0063 590.848 -66.6236 -26.9582 -51.9528 -1094.47 ENERGY: 3655200 6383.4484 12226.5680 5010.5953 256.1101 -113854.4226 1434.7174 3.5771 0.0000 35518.8748 -53020.5315 311.1943 -88539.4063 -52832.9124 309.2112 -12286.2614 -17.8477 454524.0585 10.1622 11.2974 SMD 3655300 -17.8403 -10.5732 -29.5541 0 0 -112.621 PRESSURE: 3655300 -11483.6 50.5109 145.728 50.5109 -12237.7 -113.448 127.049 -109.998 -13481 GPRESSURE: 3655300 539.445 16.2974 192.365 -66.6188 127.92 -40.3711 178.194 -12.1796 -1032.36 PRESSAVG: 3655300 656.203 161.76 -100.887 161.76 476.974 -38.3705 -116.306 -31.0168 -1156.52 GPRESSAVG: 3655300 652.005 170.903 -114.727 155.847 480.899 -32.0744 -118.647 -34.1817 -1154.98 ENERGY: 3655300 6363.0606 12215.2277 5034.4444 256.1536 -113387.5805 1150.2657 2.5965 0.0000 35319.7098 -53046.1221 309.4493 -88365.8319 -52848.9314 309.9909 -12400.7596 -121.6647 456088.6378 -7.7825 -7.3576 SMD 3655400 -17.5965 -10.0921 -29.4974 0 0 -116.626 PRESSURE: 3655400 -11231.5 166.644 -385.403 166.644 -11560.7 -257.499 -403.676 -253.074 -12699.8 GPRESSURE: 3655400 947.666 249.831 -209.286 136.716 679.553 -69.6558 -289.603 -213.022 -511.838 PRESSAVG: 3655400 661.488 176.244 -47.277 176.244 561.324 -19.0967 -65.3493 -18.0565 -1115.96 GPRESSAVG: 3655400 659.724 177.712 -35.5906 170.964 557.741 -24.2088 -67.829 -20.5896 -1116.17 ENERGY: 3655400 6341.8273 12220.7487 5041.3191 251.6483 -113508.0572 1369.0588 3.0202 0.0000 35280.4385 -52999.9964 309.1053 -88280.4349 -52812.9477 309.1098 -11830.6749 371.7938 455493.4215 35.6189 33.7642 SMD 3655500 -17.5677 -10.1266 -29.2144 0 0 -136.361 PRESSURE: 3655500 -11274.7 -254.695 -176.955 -254.695 -12374 -95.7844 -187.898 -95.7445 -13676 GPRESSURE: 3655500 635.06 122.875 -72.0907 -70.3194 -20.6985 55.0698 88.7352 -77.7889 -1418.86 PRESSAVG: 3655500 779.258 179.382 -68.0287 179.382 420.463 -137.994 -80.9483 -135.982 -1190.88 GPRESSAVG: 3655500 778.799 176.794 -71.553 184.695 427.107 -135.434 -73.473 -127.432 -1195.41 ENERGY: 3655500 6406.3979 12314.3383 5003.0396 244.7514 -113505.2704 1166.7435 1.8541 0.0000 35415.3372 -52952.8085 310.2872 -88368.1457 -52767.9800 310.2556 -12441.5854 -268.1656 455674.0650 2.9468 3.4970 SMD 3655600 -17.5992 -10.0629 -29.5021 0 0 -116.44 PRESSURE: 3655600 -11282.7 -7.44601 75.1252 -7.44601 -11628.6 57.3063 55.394 54.9857 -13585.1 GPRESSURE: 3655600 637.113 217.58 263.301 62.3011 468.033 216.552 66.269 187.054 -1193.11 PRESSAVG: 3655600 700.283 110.985 15.7602 110.985 565.305 -32.5044 1.45597 -32.6604 -1208.97 GPRESSAVG: 3655600 709.366 107.204 17.3829 109.097 555.767 -39.9704 0.963942 -45.0362 -1199.36 ENERGY: 3655600 6440.8447 12301.1168 5015.3360 253.2181 -113319.2366 1114.5555 2.4066 0.0000 35230.2714 -52961.4876 308.6657 -88191.7590 -52778.6490 310.5065 -12165.4702 -29.3209 455535.8553 18.8714 21.9253 SMD 3655700 -17.8156 -10.1759 -29.4717 0 0 -118.625 PRESSURE: 3655700 -12349.9 -195.426 90.9604 -195.426 -11957.5 113.13 79.5243 117.901 -13619.2 GPRESSURE: 3655700 46.2158 -112.901 -3.1908 -94.406 485.041 20.9815 156.073 -100.21 -1304.38 PRESSAVG: 3655700 646.415 40.2312 -2.80997 40.2312 497.934 -51.6741 -18.5684 -52.557 -1116.24 GPRESSAVG: 3655700 635.677 33.8398 -8.35329 41.6741 509.019 -52.7069 -18.7856 -44.7039 -1123.1 ENERGY: 3655700 6436.8973 12395.7488 5070.6948 232.2412 -113418.8460 1203.8357 2.3139 0.0000 35152.9073 -52924.2071 307.9879 -88077.1144 -52732.2137 308.8538 -12642.1899 -257.7066 455713.5469 9.3692 7.2003 SMD 3655800 -17.9093 -10.3891 -29.49 0 0 -117.419 PRESSURE: 3655800 -11266.2 -147.548 289.685 -147.548 -11942.2 -158.972 284.798 -156.076 -13476.5 GPRESSURE: 3655800 735.444 17.2033 166.697 -81.1895 504.908 -81.4379 355.848 -172.666 -1146.28 PRESSAVG: 3655800 548.114 40.1767 -42.7966 40.1767 437.16 -135.629 -51.1806 -129.903 -1127.88 GPRESSAVG: 3655800 550.002 46.7186 -44.4165 51.7654 436.342 -133.891 -41.3275 -136.829 -1131.8 ENERGY: 3655800 6446.0750 12241.2632 5051.9158 249.9894 -113412.0770 1279.3928 2.5413 0.0000 35262.3194 -52878.5800 308.9465 -88140.8994 -52690.5716 310.1691 -12228.3060 31.3569 455897.2377 -47.5336 -48.4846 SMD 3655900 -17.4715 -10.54 -29.4138 0 0 -122.784 PRESSURE: 3655900 -10931.9 225.687 -91.302 225.687 -11343.2 -43.9083 -102.395 -38.5594 -12867.2 GPRESSURE: 3655900 908.598 453.664 -67.5642 295.589 605.389 0.300639 -212.525 -25.39 -768.53 PRESSAVG: 3655900 701.669 48.5061 93.1772 48.5061 472.634 -142.46 84.0583 -137.768 -1117.05 GPRESSAVG: 3655900 702.117 49.7304 99.1312 45.6671 464.581 -143.003 82.803 -134.325 -1112.41 ENERGY: 3655900 6409.7224 12210.5133 5073.3145 241.1269 -113448.9683 1292.7738 3.2247 0.0000 35180.4672 -53037.8256 308.2294 -88218.2928 -52849.7089 309.3268 -11714.1181 248.4861 455938.0306 19.0834 18.0942 SMD 3656000 -17.2404 -10.6341 -29.6255 0 0 -108.146 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3656000 -11832.1 -64.3207 102.611 -64.3207 -11909.4 -306.132 92.4803 -305.667 -13692.3 GPRESSURE: 3656000 243.38 -27.1848 78.0382 -117.366 214.407 -246.855 68.5675 -182.908 -1335.06 PRESSAVG: 3656000 583.491 92.9124 -12.968 92.9124 379.937 -84.0402 -21.7592 -82.0761 -1057.58 GPRESSAVG: 3656000 587.123 95.655 -16.3245 85.5456 384.944 -75.5194 -25.2708 -80.8053 -1058.36 TIMING: 3656000 CPU: 85095.5, 0.0232626/step Wall: 85095.5, 0.0232626/step, 15.1466 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3656000 6567.8394 12205.9860 5011.7181 230.0882 -113481.7262 1302.9576 2.2084 0.0000 35090.7131 -53070.2153 307.4430 -88160.9284 -52883.6581 308.7454 -12477.9161 -292.4239 455940.1004 -31.3856 -28.7656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3656000 WRITING COORDINATES TO DCD FILE AT STEP 3656000 WRITING COORDINATES TO RESTART FILE AT STEP 3656000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3656000 FINISHED WRITING RESTART VELOCITIES SMD 3656100 -17.4726 -10.3122 -29.0353 0 0 -149.22 PRESSURE: 3656100 -11383.5 79.3103 -309.525 79.3103 -11029.3 -505.64 -317.351 -510.049 -12697.4 GPRESSURE: 3656100 867.263 38.1136 -198.208 -74.8779 908.477 -301.442 -133.588 -497.476 -453.076 PRESSAVG: 3656100 579.192 51.2397 -73.9045 51.2397 467.893 -138.337 -85.79 -136.873 -1109.94 GPRESSAVG: 3656100 583.763 51.0768 -73.1814 60.4398 467.428 -146.051 -98.6382 -143.185 -1106.69 ENERGY: 3656100 6322.6791 12248.4647 4989.8480 267.6875 -113316.7653 1157.8132 1.2654 0.0000 35271.7919 -53057.2155 309.0295 -88329.0074 -52872.7836 309.4132 -11703.4000 440.8878 456479.5375 -20.9531 -18.4986 SMD 3656200 -17.3978 -10.585 -29.4674 0 0 -119.265 PRESSURE: 3656200 -11939.7 264.896 -321.378 264.896 -11625.6 -355.89 -333.685 -358.31 -13264.2 GPRESSURE: 3656200 247.244 156.317 -201.143 281.417 296.202 -254.905 -244.326 -77.8898 -1155.42 PRESSAVG: 3656200 615.096 25.3795 -72.3039 25.3795 392.244 -6.89432 -79.8471 -12.2891 -1029.73 GPRESSAVG: 3656200 612.747 33.2438 -55.8356 17.6346 385.797 -0.842816 -69.4409 -7.57605 -1027.86 ENERGY: 3656200 6413.5274 12181.5154 5006.2444 268.0067 -113515.9767 1397.2787 1.7100 0.0000 35369.8059 -52877.8883 309.8882 -88247.6942 -52690.7470 309.3848 -12276.4664 -203.9917 455864.0817 -7.4642 -9.7730 LDB: ============= START OF LOAD BALANCING ============== 85144.6 LDB: ============== END OF LOAD BALANCING =============== 85144.6 SMD 3656300 -17.3051 -10.5496 -29.6509 0 0 -106.591 PRESSURE: 3656300 -12358.9 436.275 180.231 436.275 -12045.7 163.722 179.821 154.835 -13505.9 GPRESSURE: 3656300 -15.3902 335.754 95.3004 300.069 208.711 47.3921 287.259 175.817 -977.279 PRESSAVG: 3656300 638.934 101.13 -78.5838 101.13 550.311 -62.1245 -83.5873 -65.0986 -1086 GPRESSAVG: 3656300 646.847 85.5819 -95.198 101.458 559.321 -71.7889 -85.8751 -54.0235 -1093.8 ENERGY: 3656300 6456.8738 12245.6446 4972.1298 257.2685 -113327.9820 1114.7670 1.1958 0.0000 35427.3915 -52852.7109 310.3928 -88280.1023 -52665.6648 310.2657 -12636.8399 -261.3196 455928.6219 34.4160 37.4566 LDB: ============= START OF LOAD BALANCING ============== 85146.9 LDB: TIME 85146.9 LOAD: AVG 1.54692 MAX 1.60938 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26277 LDB: TIME 85146.9 LOAD: AVG 1.54692 MAX 1.60938 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26277 LDB: ============== END OF LOAD BALANCING =============== 85146.9 SMD 3656400 -17.5078 -10.654 -29.2874 0 0 -131.915 PRESSURE: 3656400 -11701.3 -15.1401 283.084 -15.1401 -12005.3 -105.613 286.265 -115.574 -13429.3 GPRESSURE: 3656400 681.027 -15.804 118.592 93.0547 361.682 -98.9356 -106.085 -180.948 -1272.84 PRESSAVG: 3656400 598.612 66.3374 -53.3941 66.3374 454.822 -118.659 -48.3816 -125.416 -1062.55 GPRESSAVG: 3656400 583.833 65.8655 -49.151 61.4357 459.66 -113.467 -43.6635 -124.692 -1063.18 ENERGY: 3656400 6449.0333 12297.6192 4936.6603 253.6165 -113223.8458 1162.1985 1.0009 0.0000 35168.1853 -52955.5318 308.1218 -88123.7170 -52765.7760 309.3114 -12378.6067 -76.7094 456358.9679 -3.0374 -6.5619 SMD 3656500 -17.6901 -10.995 -29.7115 0 0 -102.518 PRESSURE: 3656500 -11097.8 399.496 265.733 399.496 -11173.2 286.985 272.876 284.279 -12405.9 GPRESSURE: 3656500 1204.42 121.427 44.2933 100.142 859.766 154.578 46.3561 64.0025 -304.218 PRESSAVG: 3656500 683.516 86.1454 -8.24291 86.1454 387.889 -72.4009 1.54243 -79.8016 -1104.35 GPRESSAVG: 3656500 678.972 93.2209 -3.50331 93.4529 372.21 -68.5706 -10.0304 -91.486 -1100.57 ENERGY: 3656500 6375.8562 12290.9526 5037.4689 247.6402 -113620.0694 1522.3411 1.2385 0.0000 35185.8495 -52958.7224 308.2765 -88144.5719 -52767.6817 309.2428 -11558.9395 586.6543 454726.4771 -10.9806 -16.4616 SMD 3656600 -17.3261 -11.2705 -29.8398 0 0 -93.6697 PRESSURE: 3656600 -11540 -88.3406 -235.579 -88.3406 -12172 -82.4563 -237.866 -83.9401 -12820.9 GPRESSURE: 3656600 599.061 -101.82 -143.516 -201.275 -107.091 31.2105 -85.3364 -64.7747 -828.216 PRESSAVG: 3656600 640.982 104.2 -34.6939 104.2 372.264 -90.1488 -31.5587 -95.9136 -934.865 GPRESSAVG: 3656600 642.476 90.802 -40.8267 105.355 385.091 -93.7999 -26.4795 -89.8027 -941.344 ENERGY: 3656600 6360.7617 12402.2344 4985.0150 240.1794 -113234.9753 1121.6009 0.9081 0.0000 35170.0907 -52954.1851 308.1385 -88124.2758 -52769.2276 309.2098 -12177.6482 -112.0822 456213.0067 26.1270 28.7411 SMD 3656700 -17.9281 -10.9317 -29.5216 0 0 -115.851 PRESSURE: 3656700 -11592.8 -218.391 -238.635 -218.391 -11986.2 56.2572 -230.99 55.4335 -12965.8 GPRESSURE: 3656700 413.273 61.32 -106.399 -20.2035 310.321 213.064 229.177 105.829 -815.19 PRESSAVG: 3656700 702.438 93.3959 -27.8442 93.3959 357.71 -69.0683 -26.7436 -69.6805 -987.617 GPRESSAVG: 3656700 711.401 107.728 -28.7459 83.217 355.353 -64.6386 -22.4897 -67.2224 -981.589 ENERGY: 3656700 6426.4252 12230.4660 5016.8264 253.3249 -113507.5981 1214.3223 0.5173 0.0000 35385.2705 -52980.4454 310.0237 -88365.7159 -52791.1998 309.5782 -12181.6138 -30.5321 454907.2258 24.1772 28.3884 SMD 3656800 -18.1303 -10.8422 -29.389 0 0 -125.133 PRESSURE: 3656800 -10997.4 112.596 -328.932 112.596 -11952.3 4.09154 -328.539 6.3742 -13097.5 GPRESSURE: 3656800 1062.85 86.3093 -196.546 276.436 738.903 -24.4362 -112.209 25.8554 -758.295 PRESSAVG: 3656800 688.847 98.7216 11.2181 98.7216 364.081 -4.9366 17.208 -3.13215 -1063.25 GPRESSAVG: 3656800 677.584 98.7688 12.9027 94.0288 364.875 -14.0125 9.14899 -10.2924 -1056.02 ENERGY: 3656800 6483.2224 12287.4837 5014.2120 240.0964 -113350.9006 1133.0226 0.5321 0.0000 35300.3558 -52891.9755 309.2798 -88192.3313 -52704.8462 309.5832 -12015.7571 347.8191 454772.8859 -3.4419 -4.5203 SMD 3656900 -18.1674 -10.6622 -29.1916 0 0 -138.916 PRESSURE: 3656900 -11361.4 111.054 -126.098 111.054 -12093.6 213.908 -122.187 210.471 -13344.2 GPRESSURE: 3656900 792.754 95.387 -104.763 22.6429 453.189 152.116 99.8716 96.1035 -1323.97 PRESSAVG: 3656900 624.395 64.6944 -25.3909 64.6944 445.471 78.4367 -21.9542 77.9929 -1081.39 GPRESSAVG: 3656900 633.681 68.6372 -29.7211 60.1126 444.245 76.6774 -20.5513 72.029 -1086.33 ENERGY: 3656900 6359.9878 12324.5499 5049.7078 230.6064 -113103.1198 1103.3155 0.9145 0.0000 35137.5737 -52896.4643 307.8536 -88034.0380 -52704.1931 309.2349 -12266.3749 -26.0093 455668.5533 -3.8406 -2.8016 SMD 3657000 -18.0466 -10.5611 -29.0425 0 0 -149.342 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3657000 -11502.2 334.643 -34.0581 334.643 -11631.3 -486.414 -27.4584 -488.187 -12986.2 GPRESSURE: 3657000 501.21 203.389 -36.9359 221.646 522.328 -529.642 5.18041 -205.266 -1023.78 PRESSAVG: 3657000 668.376 46.4834 -11.3582 46.4834 464.204 -59.4162 -10.5644 -61.6066 -1144.76 GPRESSAVG: 3657000 673.181 39.3283 -0.416633 59.9005 457.343 -58.3032 -13.0361 -50.0598 -1151.67 TIMING: 3657000 CPU: 85118.7, 0.0231645/step Wall: 85118.7, 0.0231645/step, 15.0762 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3657000 6453.8996 12287.6419 5000.3866 262.1808 -112990.7363 1113.3191 1.4420 0.0000 34973.6857 -52898.1806 306.4177 -87871.8663 -52712.4332 308.7162 -12039.8932 -0.0804 455160.2078 -4.0609 -7.0487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3657000 WRITING COORDINATES TO DCD FILE AT STEP 3657000 WRITING COORDINATES TO RESTART FILE AT STEP 3657000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3657000 FINISHED WRITING RESTART VELOCITIES SMD 3657100 -18.1084 -10.7065 -29.0619 0 0 -148.065 PRESSURE: 3657100 -11425.3 97.0706 145.918 97.0706 -11525.4 -55.9993 148.597 -60.1555 -13447 GPRESSURE: 3657100 688.114 -303.952 180.504 38.7948 702.371 25.2058 124.207 -102.745 -1238.02 PRESSAVG: 3657100 626.921 167.3 -71.768 167.3 563.333 -69.1553 -63.9183 -71.3928 -1102.25 GPRESSAVG: 3657100 627.416 155.79 -83.8743 173.392 569.142 -70.4475 -51.7056 -59.056 -1097.61 ENERGY: 3657100 6429.5344 12164.2385 5074.5878 249.8340 -113445.9796 1163.2981 0.9296 0.0000 35482.8927 -52880.6647 310.8790 -88363.5574 -52698.7880 309.2805 -12132.5560 50.8217 455036.9115 29.3346 32.9811 SMD 3657200 -18.0689 -10.8853 -29.4271 0 0 -122.76 PRESSURE: 3657200 -11408.1 -162.667 -620.482 -162.667 -11719.6 -41.3713 -610.578 -51.5868 -12990.4 GPRESSURE: 3657200 781.732 -219.887 -405.939 -133.566 418.339 10.974 -502.858 38.0078 -1035.47 PRESSAVG: 3657200 474.377 32.5439 -103.823 32.5439 543.657 -36.8382 -97.0866 -43.7454 -1028.34 GPRESSAVG: 3657200 474.87 43.4334 -103.484 29.43 549.377 -23.6356 -99.5456 -61.3333 -1023.74 ENERGY: 3657200 6458.0369 12180.4616 5052.9109 241.1874 -113364.3220 1233.1536 1.9901 0.0000 35297.7055 -52898.8761 309.2565 -88196.5816 -52711.6496 309.5557 -12039.3816 54.8652 454317.6758 -3.4337 0.1683 SMD 3657300 -18.0228 -10.7828 -29.4256 0 0 -122.936 PRESSURE: 3657300 -11929.7 -38.3613 -249.379 -38.3613 -11479.1 -153.234 -252.996 -149.019 -12994.7 GPRESSURE: 3657300 864.572 -87.3828 -221.593 125.464 635.313 -148.858 -110.258 -3.14882 -893.99 PRESSAVG: 3657300 562.489 16.5725 -123.515 16.5725 455.67 -132.496 -118.476 -134.542 -979.05 GPRESSAVG: 3657300 570.229 20.6171 -111.776 12.1427 446.237 -140.211 -122.2 -137.023 -982.718 ENERGY: 3657300 6376.3268 12241.1448 5022.8248 262.1350 -113356.7300 1306.1588 3.4555 0.0000 35185.4322 -52959.2522 308.2729 -88144.6844 -52772.6104 309.6605 -12134.5288 201.9651 455731.3869 13.0364 11.2495 SMD 3657400 -17.9533 -10.804 -29.0769 0 0 -147.236 PRESSURE: 3657400 -12533.1 -34.632 147.633 -34.632 -12681.5 -37.7589 159.557 -34.7388 -13431.1 GPRESSURE: 3657400 124.079 30.8098 131.126 43.8972 -25.4839 29.4694 -33.6352 27.6463 -1160.61 PRESSAVG: 3657400 516.583 19.7229 -175.795 19.7229 351.84 -36.9461 -175.968 -33.6359 -848.231 GPRESSAVG: 3657400 507.597 8.96129 -181.711 26.4535 355.205 -26.8881 -184.298 -28.7142 -853.285 ENERGY: 3657400 6434.9575 12269.8551 4993.8411 255.3500 -113462.2781 1247.6469 2.7357 0.0000 35196.2315 -53061.6604 308.3675 -88257.8918 -52870.1781 309.2754 -12881.9182 -354.0035 456668.0180 6.7309 3.1722 SMD 3657500 -17.8176 -10.5789 -28.9116 0 0 -158.784 PRESSURE: 3657500 -11592.8 244.709 -47.6608 244.709 -12365.4 -256.759 -48.2638 -240.183 -12990.3 GPRESSURE: 3657500 886.469 173.757 -71.5699 16.9835 195.421 -114.779 -103.199 -65.1433 -656.16 PRESSAVG: 3657500 680.915 93.7941 -29.7492 93.7941 344.718 -54.386 -21.7794 -45.8468 -1020.21 GPRESSAVG: 3657500 664.117 98.7396 -21.5085 79.0996 344.854 -65.0169 -20.3336 -41.8555 -1008.52 ENERGY: 3657500 6294.8049 12133.3497 4981.6441 253.4198 -113548.4759 1498.1516 3.1632 0.0000 35263.7441 -53120.1986 308.9590 -88383.9427 -52924.8787 308.4048 -12316.1944 141.9103 456029.7247 1.8080 0.1513 SMD 3657600 -17.9297 -10.8197 -29.0474 0 0 -149.425 PRESSURE: 3657600 -11181.5 189.899 -31.6399 189.899 -11610.8 -273.854 -38.4835 -265.057 -12775.6 GPRESSURE: 3657600 1049.96 144.483 -197.491 215.812 873.333 -73.7965 77.7581 -105.414 -434.28 PRESSAVG: 3657600 562.238 -0.154839 -5.62864 -0.154839 304.248 -12.5661 -10.1334 1.49324 -860.123 GPRESSAVG: 3657600 565.175 5.53188 -14.7071 4.97192 303.014 -19.7413 0.688147 -0.480648 -869.845 ENERGY: 3657600 6277.9676 12291.1850 5032.7022 233.6641 -113672.3056 1396.8319 4.4859 0.0000 35289.3267 -53146.1421 309.1831 -88435.4688 -52958.3616 308.1085 -11855.9863 496.3369 454837.0710 2.1210 -0.5522 SMD 3657700 -17.8285 -10.835 -29.1976 0 0 -139.053 PRESSURE: 3657700 -11289.2 -81.6059 71.3326 -81.6059 -12173.3 -375.041 58.3401 -372.044 -12820.7 GPRESSURE: 3657700 882.397 -107.281 191.69 20.6954 229.72 -216.103 96.2252 -258.131 -954.711 PRESSAVG: 3657700 672.879 17.5255 12.4442 17.5255 384.07 -132.413 5.43725 -123.859 -1037.43 GPRESSAVG: 3657700 681.333 29.6037 13.3152 12.3261 382.065 -114.758 -0.638472 -123.748 -1034.26 ENERGY: 3657700 6370.3349 12203.2405 5011.9474 246.4669 -113780.1426 1478.7626 5.1198 0.0000 35330.8008 -53133.4696 309.5465 -88464.2704 -52943.7524 309.4061 -12094.3588 52.4686 454772.2473 6.5049 9.7140 SMD 3657800 -17.7792 -11.0412 -29.407 0 0 -124.578 PRESSURE: 3657800 -10850.1 88.9857 87.3442 88.9857 -11431.7 -54.4143 84.3224 -47.5085 -12697.6 GPRESSURE: 3657800 827.736 188.007 161.613 241.101 407.847 -207.935 188.432 -121.32 -907.058 PRESSAVG: 3657800 733.452 -4.82252 16.9177 -4.82252 350.406 -27.8093 9.01109 -22.5683 -989.403 GPRESSAVG: 3657800 729.282 -25.8209 14.5462 7.845 353.355 -36.2833 6.47268 -25.8316 -994.903 ENERGY: 3657800 6452.0792 12209.1115 5050.9340 252.3388 -113477.5278 1338.6667 3.2542 0.0000 35035.6635 -53135.4800 306.9607 -88171.1435 -52951.9089 307.9403 -11659.8036 109.5084 454992.8050 31.4850 29.2445 SMD 3657900 -17.4035 -10.8284 -29.1411 0 0 -143.117 PRESSURE: 3657900 -11732.4 -253.203 303.318 -253.203 -11956.6 -418.429 299.446 -416.753 -12963.5 GPRESSURE: 3657900 198.953 -69.7896 297.975 -58.8093 109.069 -305.34 239.843 -233.944 -1109.94 PRESSAVG: 3657900 606.426 -16.6508 -24.68 -16.6508 395.831 -81.5125 -30.1119 -73.7372 -1046.38 GPRESSAVG: 3657900 617.449 -2.55169 -26.4823 -8.74074 396.14 -84.1724 -17.7436 -74.745 -1029.98 ENERGY: 3657900 6444.3264 12328.6595 5028.5353 248.6748 -113490.4947 1265.8866 2.0987 0.0000 35038.6986 -53133.6147 306.9873 -88172.3134 -52947.9710 308.3565 -12217.4878 -267.3056 456336.6731 -14.7075 -5.4653 SMD 3658000 -17.2596 -10.6438 -28.9206 0 0 -158.507 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3658000 -11935.4 -1.47298 5.66444 -1.47298 -11710.6 -121.136 4.35416 -122.22 -13339 GPRESSURE: 3658000 467.317 35.4237 206.289 95.4826 609.156 -20.8851 118.146 -8.79726 -1330.72 PRESSAVG: 3658000 627.54 20.6459 22.864 20.6459 378.697 -114.562 20.4706 -113.319 -1076.3 GPRESSAVG: 3658000 625.331 11.1668 24.1186 12.1888 390.395 -110.791 3.08994 -113.94 -1080.24 TIMING: 3658000 CPU: 85141.9, 0.0232276/step Wall: 85141.9, 0.0232276/step, 15.1109 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3658000 6412.5556 12202.4490 5009.9590 240.2557 -113459.1284 1429.1317 2.4246 0.0000 35008.4928 -53153.8600 306.7226 -88162.3528 -52967.3024 308.6133 -12328.3349 -84.7475 454606.5736 -23.3535 -21.5054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3658000 WRITING COORDINATES TO DCD FILE AT STEP 3658000 WRITING COORDINATES TO RESTART FILE AT STEP 3658000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3658000 FINISHED WRITING RESTART VELOCITIES SMD 3658100 -16.9827 -10.9504 -29.2345 0 0 -136.77 PRESSURE: 3658100 -11704.4 133.868 -340.985 133.868 -12326.3 -317.64 -335.856 -322.586 -13365.3 GPRESSURE: 3658100 635.095 159.551 -102.542 319.442 428.425 -192.078 -23.4298 -317.727 -968.941 PRESSAVG: 3658100 557.565 49.4094 -0.67121 49.4094 486.746 -4.57524 -0.747844 -8.29591 -1049.06 GPRESSAVG: 3658100 557.786 48.9699 0.549106 47.7458 480.044 2.86137 17.1798 -9.55013 -1050.56 ENERGY: 3658100 6453.8945 12273.9784 4988.0783 227.5647 -113301.6314 1254.4522 1.9264 0.0000 34962.0038 -53139.7332 306.3153 -88101.7370 -52959.9673 308.7847 -12465.3261 31.5264 454210.3356 -1.5832 -4.2424 SMD 3658200 -17.3545 -10.8959 -29.7727 0 0 -99.4474 PRESSURE: 3658200 -12054.5 -240.069 -369.647 -240.069 -12151.8 -144.778 -355.351 -149.027 -13184.8 GPRESSURE: 3658200 364.907 -228.658 2.91632 -190.136 508.964 -269.779 -7.515 -227.775 -794.756 PRESSAVG: 3658200 701.977 36.6348 24.9657 36.6348 535.917 -54.9816 36.1481 -59.2989 -1144.18 GPRESSAVG: 3658200 696.37 39.0546 34.2187 32.7774 532.423 -61.6905 27.9698 -57.1561 -1149.18 ENERGY: 3658200 6458.4016 12268.0589 5040.0447 251.0509 -113455.5537 1210.8486 1.9864 0.0000 35047.0499 -53178.1126 307.0605 -88225.1625 -52994.4732 308.8365 -12463.7282 26.3720 453979.8100 31.2389 26.5395 SMD 3658300 -17.2732 -11.0345 -29.591 0 0 -112.137 PRESSURE: 3658300 -11324.5 95.8416 -427.69 95.8416 -11349.4 -131.23 -414.32 -136.875 -13248.5 GPRESSURE: 3658300 790.944 -27.4924 -35.1353 -91.4053 901.657 -234.728 -7.6625 -112.997 -985.894 PRESSAVG: 3658300 532.522 -66.749 17.5708 -66.749 518.277 -42.5885 36.178 -51.0517 -1106.34 GPRESSAVG: 3658300 539.303 -74.7012 9.58695 -50.4883 510.438 -37.1379 31.6077 -53.852 -1101.2 ENERGY: 3658300 6474.0584 12297.5655 4991.7731 249.3665 -113628.9893 1338.8499 2.8128 0.0000 35106.1563 -53168.4068 307.5783 -88274.5631 -52984.5791 308.5018 -11974.1172 235.5691 453712.6782 -18.5149 -17.1518 SMD 3658400 -17.5339 -11.1608 -29.4033 0 0 -125.249 PRESSURE: 3658400 -11181.9 125.646 -74.9108 125.646 -12023.2 -207.071 -47.2179 -216.74 -13043 GPRESSURE: 3658400 840.503 -96.6691 211.141 71.4376 350.152 -81.7178 20.3329 -102.006 -981.933 PRESSAVG: 3658400 535.236 33.4793 20.4436 33.4793 588.923 -103.205 38.629 -111.351 -1102.49 GPRESSAVG: 3658400 532.178 39.7674 17.0989 18.8687 591.706 -110.212 37.8143 -105.664 -1103.23 ENERGY: 3658400 6339.1064 12367.4581 5008.0794 258.5380 -113124.6662 970.2466 3.9358 0.0000 34970.9476 -53206.3543 306.3937 -88177.3018 -53024.3261 308.7507 -12082.7044 69.5738 454962.5679 7.2215 6.8830 SMD 3658500 -18.0335 -11.0359 -29.4096 0 0 -124.879 PRESSURE: 3658500 -11648.9 -27.8598 490.971 -27.8598 -11433.3 -304.242 515.184 -317.071 -13227.9 GPRESSURE: 3658500 690.74 7.44025 290.377 50.8278 751.188 -391.335 397.87 -290.106 -1172.39 PRESSAVG: 3658500 583.147 46.4075 40.0632 46.4075 519.738 -171.816 63.3689 -183.547 -1091.94 GPRESSAVG: 3658500 596.356 53.3637 28.4673 48.8401 522.291 -173.599 66.9343 -185.384 -1093.13 ENERGY: 3658500 6426.6530 12194.3415 5056.3676 229.5318 -113466.6801 1228.4574 2.4204 0.0000 35096.0508 -53232.8577 307.4898 -88328.9085 -53042.6503 308.0847 -12103.3560 89.8458 453651.8886 3.6491 8.5066 SMD 3658600 -18.1657 -10.9451 -29.4203 0 0 -124.211 PRESSURE: 3658600 -11445.1 -113.556 -109.455 -113.556 -11731.4 -207.704 -98.689 -218.347 -13193.2 GPRESSURE: 3658600 756.03 26.5269 -14.5218 -144.681 260.977 -293.524 0.745459 -295.454 -1197.34 PRESSAVG: 3658600 565.143 54.3564 -14.1382 54.3564 493.9 -102.355 4.36846 -116.86 -1017.2 GPRESSAVG: 3658600 563.276 54.3366 -1.09033 54.9197 496.935 -99.8401 6.01013 -114.826 -1018.78 ENERGY: 3658600 6393.6391 12197.8281 4961.1982 251.1546 -113338.9070 1068.5463 1.8035 0.0000 35294.6280 -53170.1092 309.2296 -88464.7372 -52988.8298 308.8871 -12123.2123 -60.1113 454255.8193 13.9465 13.8120 SMD 3658700 -17.8169 -10.9589 -29.3642 0 0 -128.177 PRESSURE: 3658700 -11352.1 201.757 -48.8336 201.757 -11906.1 -298.72 -45.3907 -307.997 -13142.1 GPRESSURE: 3658700 934.432 33.158 17.5511 188.651 102.307 -72.6606 -77.0388 -237.209 -1054.33 PRESSAVG: 3658700 613.135 134.689 106.846 134.689 480.424 -97.2519 116.196 -106.025 -1151.88 GPRESSAVG: 3658700 604.749 130.473 110.09 139.122 477.42 -86.0498 106.754 -111.307 -1143.7 ENERGY: 3658700 6449.2375 12224.5426 4986.7178 247.9344 -113188.5700 941.8324 1.8698 0.0000 35224.0710 -53112.3646 308.6114 -88336.4356 -52923.4162 308.8236 -12133.3976 -5.8628 454817.8970 -19.4392 -20.5098 SMD 3658800 -18.1021 -10.8475 -29.474 0 0 -120.612 PRESSURE: 3658800 -12272.7 -59.3553 52.354 -59.3553 -11634.8 -65.5018 59.0856 -74.3706 -13613.9 GPRESSURE: 3658800 483.93 -137.21 174.636 -57.1501 511.826 69.2743 260.485 -15.1747 -1173.33 PRESSAVG: 3658800 612.87 22.1552 38.6037 22.1552 536.118 -122.312 45.0182 -130.74 -1053.53 GPRESSAVG: 3658800 618.99 25.2916 28.113 5.60986 535.249 -140.476 52.5443 -127.016 -1056.17 ENERGY: 3658800 6445.2066 12256.2900 4992.1678 228.5032 -113185.8435 1011.2035 1.7045 0.0000 35239.5641 -53011.2037 308.7471 -88250.7678 -52822.8376 308.7408 -12507.1516 -59.1928 455677.7023 31.8186 32.6899 SMD 3658900 -18.6387 -11.1063 -29.6493 0 0 -108.503 PRESSURE: 3658900 -11756.8 -108.11 -292.981 -108.11 -11826.4 31.1911 -286.43 23.6161 -13400.5 GPRESSURE: 3658900 520.583 -68.531 -181.437 -52.1042 577.173 202.667 -265.994 -33.3085 -1166.64 PRESSAVG: 3658900 532.034 67.5401 43.2095 67.5401 443.733 -62.5002 50.3693 -70.114 -1001.91 GPRESSAVG: 3658900 528.19 64.4654 45.0627 81.5642 440.797 -56.6996 42.386 -72.1098 -995.957 ENERGY: 3658900 6413.9172 12288.6073 5022.8709 266.7508 -113322.8275 1160.4667 1.4114 0.0000 35180.9758 -52987.8275 308.2338 -88168.8033 -52801.2162 309.3281 -12327.8801 -22.9611 455857.6739 -8.7159 -8.9900 SMD 3659000 -18.4067 -11.0381 -29.4608 0 0 -121.669 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3659000 -11403.8 -170.944 -36.7664 -170.944 -11844.4 -6.54745 -26.7072 -30.9581 -12800.2 GPRESSURE: 3659000 823.383 -41.04 -107.411 -83.5783 415.543 10.3755 1.53321 -126.477 -652.903 PRESSAVG: 3659000 633.53 19.6464 -20.7375 19.6464 430.577 -27.8206 -14.7432 -47.0292 -1049.21 GPRESSAVG: 3659000 624.538 22.6514 -10.7877 13.112 430.186 -27.5164 -18.7871 -46.7764 -1056.23 TIMING: 3659000 CPU: 85165.1, 0.023231/step Wall: 85165.1, 0.023231/step, 15.1066 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3659000 6440.1626 12201.7973 5054.1630 266.2062 -113357.8929 1106.3826 2.3737 0.0000 35262.8844 -53023.9231 308.9515 -88286.8075 -52837.5023 309.3223 -12016.1104 195.3408 455011.6458 4.9660 -0.5034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3659000 WRITING COORDINATES TO DCD FILE AT STEP 3659000 WRITING COORDINATES TO RESTART FILE AT STEP 3659000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3659000 FINISHED WRITING RESTART VELOCITIES SMD 3659100 -17.9733 -10.7132 -29.0436 0 0 -150.729 PRESSURE: 3659100 -12141.5 72.7994 -14.6142 72.7994 -12594.7 -265.717 -12.6576 -292.157 -13897.5 GPRESSURE: 3659100 62.9256 -11.0529 13.5913 -69.5322 -443.636 -160.316 116.572 -62.2103 -1895.46 PRESSAVG: 3659100 543.963 64.2119 -20.3457 64.2119 524.036 -55.4003 -15.1873 -78.7279 -988.673 GPRESSAVG: 3659100 548.412 54.8079 -21.0062 65.5492 532.542 -54.3524 -1.19073 -82.6335 -997.366 ENERGY: 3659100 6532.0884 12151.0729 4975.2664 235.4540 -113177.1751 976.7124 2.4782 0.0000 35344.4063 -52959.6966 309.6657 -88304.1028 -52763.1522 309.1580 -12877.8888 -758.7234 456000.2872 26.4418 27.8624 SMD 3659200 -17.9595 -10.6235 -29.2492 0 0 -136.514 PRESSURE: 3659200 -11394.1 -60.0265 -107.822 -60.0265 -11788.2 51.4885 -103.939 25.2018 -13219.9 GPRESSURE: 3659200 512.334 -165.214 13.0379 -167.24 243.907 -26.4613 -39.2876 -118.291 -1071.42 PRESSAVG: 3659200 628.736 -44.2606 135.465 -44.2606 450.253 -44.7956 140.125 -74.324 -1100.09 GPRESSAVG: 3659200 628.302 -48.5384 133.402 -32.5336 448.244 -41.4776 137.658 -80.9996 -1097.59 ENERGY: 3659200 6406.6776 12473.4145 4998.3878 248.8494 -113305.1748 1043.3464 2.1690 0.0000 35076.7673 -53055.5627 307.3208 -88132.3300 -52868.6767 309.0172 -12134.0635 -105.0606 454829.7483 -7.0338 -7.0135 SMD 3659300 -17.961 -11.1779 -29.9031 0 0 -91.1523 PRESSURE: 3659300 -11394 -233.063 302.655 -233.063 -11800.8 141.497 304.179 120.316 -13673.2 GPRESSURE: 3659300 702.296 -121.252 422.728 -152.808 626.567 131.563 363.111 -22.7887 -1127.99 PRESSAVG: 3659300 586.989 -42.1297 36.9086 -42.1297 594.772 -19.8705 44.1727 -42.7841 -1255.42 GPRESSAVG: 3659300 584.901 -30.6731 30.7836 -47.5195 594.601 -10.8625 46.7262 -34.6239 -1250.22 ENERGY: 3659300 6429.3269 12290.6176 5013.9222 241.1685 -113494.7573 1152.2328 2.0270 0.0000 35315.3051 -53050.1572 309.4107 -88365.4623 -52861.4847 309.2695 -12289.3525 66.9584 454443.7893 -24.5524 -23.5722 SMD 3659400 -17.9738 -11.2639 -29.5945 0 0 -112.662 PRESSURE: 3659400 -12355.1 -328.827 -150.139 -328.827 -11829.8 29.2244 -139.031 6.43236 -13925.3 GPRESSURE: 3659400 -60.6686 -16.1485 -93.1526 -161.305 280.028 -316.74 59.8278 -222.096 -1436.73 PRESSAVG: 3659400 626.073 19.5568 186.538 19.5568 511.969 -54.3598 194.538 -77.823 -1088.54 GPRESSAVG: 3659400 635.468 19.2769 184.267 22.0458 511.654 -71.61 187.689 -70.3458 -1093.52 ENERGY: 3659400 6531.6160 12227.0197 4984.7216 249.1037 -113202.3659 1028.0754 1.5902 0.0000 35199.4712 -52980.7680 308.3959 -88180.2392 -52798.2235 309.6496 -12703.4162 -405.7912 455023.6521 16.4999 17.8661 SMD 3659500 -17.8336 -10.985 -29.3877 0 0 -127.1 PRESSURE: 3659500 -11450.7 -305.863 -407.64 -305.863 -10968.9 -107.446 -383.811 -121.775 -13129.8 GPRESSURE: 3659500 933.482 86.5613 -35.6921 -92.6621 1064.38 -253.454 -244.781 -208.57 -807.413 PRESSAVG: 3659500 593.889 63.0087 49.4124 63.0087 521.935 -64.3604 64.3132 -83.0964 -1167.82 GPRESSAVG: 3659500 594.298 60.347 64.189 43.9253 518.577 -46.7002 61.8241 -86.3202 -1164.87 ENERGY: 3659500 6403.7719 12275.6737 5003.2231 266.8601 -113516.6881 1374.8792 1.3990 0.0000 35242.0278 -52948.8533 308.7687 -88190.8811 -52758.2097 309.6642 -11849.7725 396.8163 454857.5110 -17.3335 -17.3315 SMD 3659600 -17.9133 -11.1062 -29.426 0 0 -124.509 PRESSURE: 3659600 -11723.6 -531.408 14.3189 -531.408 -12427.3 104.987 38.0781 92.7382 -13671.4 GPRESSURE: 3659600 607.779 -299.136 107.664 -175.546 -28.0009 233.638 218.472 228.31 -1281.63 PRESSAVG: 3659600 609.098 -84.4437 -8.54348 -84.4437 532.001 -9.41621 13.0212 -26.1623 -1144.38 GPRESSAVG: 3659600 607.011 -87.851 -15.2502 -73.0282 528.457 -22.57 19.8079 -23.2275 -1146.44 ENERGY: 3659600 6348.5498 12133.9502 5003.3619 233.4403 -113289.8759 1052.3812 1.3397 0.0000 35499.7896 -53017.0631 311.0271 -88516.8528 -52824.8023 309.0335 -12607.4520 -233.9523 455965.7253 -1.0938 -3.6581 SMD 3659700 -18.2018 -11.118 -29.3415 0 0 -130.444 PRESSURE: 3659700 -12167.9 -554.993 90.2244 -554.993 -11577.3 2.26832 116.721 -7.06983 -13021.3 GPRESSURE: 3659700 576.431 -236.064 288.835 -334.66 219.825 12.9961 183.365 -196.849 -996.597 PRESSAVG: 3659700 631.708 -107.976 38.7092 -107.976 433.525 14.2254 67.8568 -0.747128 -1064.88 GPRESSAVG: 3659700 624.466 -94.9463 37.3384 -110.11 438.149 14.0941 66.8836 -9.10826 -1063.31 ENERGY: 3659700 6471.8658 12035.7083 5026.5636 267.7962 -113502.8229 1303.8643 2.2376 0.0000 35388.0390 -53006.7480 310.0480 -88394.7870 -52817.5063 309.8763 -12255.5354 -66.7804 455290.8027 0.1165 -0.2329 SMD 3659800 -18.0806 -10.8591 -29.0573 0 0 -150.264 PRESSURE: 3659800 -11307.2 -106.831 110.556 -106.831 -11201.5 93.0653 131.393 85.9691 -12564.8 GPRESSURE: 3659800 1186.89 -157.163 109.965 -157.185 986.68 -131.515 238.552 -123.883 -521.198 PRESSAVG: 3659800 613.027 -147.673 17.9968 -147.673 497.46 -3.1631 43.2142 -10.9304 -1127.54 GPRESSAVG: 3659800 614.759 -153.254 12.866 -154.07 498.649 -1.61075 42.6219 -9.72918 -1132.12 ENERGY: 3659800 6386.8935 12325.6843 5015.6625 260.9643 -113814.4721 1593.3262 1.6427 0.0000 35238.2189 -52992.0798 308.7354 -88230.2987 -52804.8792 309.3550 -11691.1484 550.7914 453991.3825 -5.6850 -6.2357 SMD 3659900 -18.0425 -10.3138 -29.2087 0 0 -139.81 PRESSURE: 3659900 -12262.5 -224.926 -205.53 -224.926 -12209.4 150.432 -187.321 147.965 -13643 GPRESSURE: 3659900 354.916 -400.221 -26.9568 -119.355 -172.393 -35.2015 -44.9334 153.87 -1381.58 PRESSAVG: 3659900 700.993 -30.1322 47.8591 -30.1322 358.64 103.407 60.6918 99.1739 -1104.53 GPRESSAVG: 3659900 697.454 -38.7196 48.0554 -27.2019 365.397 109.531 67.6467 102.979 -1102.74 ENERGY: 3659900 6406.0328 12157.4316 5044.6128 258.5894 -113079.7831 868.3365 1.9520 0.0000 35202.0264 -53140.8014 308.4183 -88342.8279 -52950.3057 309.0436 -12704.9540 -399.6867 456276.3037 -14.9639 -13.2979 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3660000 -17.9923 -10.6733 -29.4144 0 0 -125.589 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3660000 -12072.4 -173.613 239.34 -173.613 -11901.8 64.1282 244.454 58.0123 -12864.1 GPRESSURE: 3660000 729.564 -230.271 172.652 -261.696 123.656 51.7108 16.6487 71.1583 -804.447 PRESSAVG: 3660000 605.131 -80.412 45.1138 -80.412 360.602 21.6054 53.7158 15.5728 -1007.75 GPRESSAVG: 3660000 611.235 -76.6126 53.9788 -70.9914 358.482 11.2327 47.0925 20.4317 -999.723 TIMING: 3660000 CPU: 85188.5, 0.0233228/step Wall: 85188.5, 0.0233228/step, 15.1598 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660000 6502.8436 12177.4539 5043.9246 252.3371 -113718.9675 1405.2400 1.1650 0.0000 35227.5535 -53108.4498 308.6419 -88336.0033 -52927.9443 308.4477 -12279.4382 16.2576 455158.4470 -14.0047 -10.0021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3660000 WRITING COORDINATES TO DCD FILE AT STEP 3660000 WRITING COORDINATES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART VELOCITIES SMD 3660100 -18.1352 -10.7871 -29.32 0 0 -132.222 PRESSURE: 3660100 -12381 -105.611 -42.6278 -105.611 -11882.6 21.8559 -25.0347 9.45055 -13407.9 GPRESSURE: 3660100 411.665 -172.538 -187.949 -116.851 104.885 88.2561 -185.002 23.7177 -1524.83 PRESSAVG: 3660100 702.879 -73.9127 -22.7352 -73.9127 463.666 -44.9414 -12.656 -56.9503 -1107.09 GPRESSAVG: 3660100 701.296 -69.4735 -22.042 -75.9979 467.071 -36.0759 -7.90544 -54.3599 -1109.95 ENERGY: 3660100 6410.8430 12189.0906 4980.7754 257.4550 -113247.6300 1137.0481 1.4772 0.0000 35151.7478 -53119.1929 307.9778 -88270.9406 -52927.8799 308.2436 -12557.1831 -336.0940 456297.6955 19.8199 19.4721 SMD 3660200 -18.3161 -10.8775 -29.0999 0 0 -147.583 PRESSURE: 3660200 -11940.3 -144.143 57.219 -144.143 -11526.7 -220.551 73.1654 -227.294 -13463.1 GPRESSURE: 3660200 619.97 -155.425 120.69 -62.0488 366.675 -219.13 63.2918 -48.6827 -1198.31 PRESSAVG: 3660200 645.627 -213.504 26.8859 -213.504 448.888 50.5583 44.0646 43.7041 -1090.66 GPRESSAVG: 3660200 646.928 -216.187 17.6788 -216.92 440.18 30.0768 41.4099 41.9011 -1081.27 ENERGY: 3660200 6495.9715 12274.7459 5007.7081 247.4805 -113463.3406 1112.3973 1.7365 0.0000 35119.1346 -53204.1663 307.6920 -88323.3008 -53015.6745 308.0286 -12310.0448 -70.5551 455629.0817 1.2859 1.9451 LDB: ============= START OF LOAD BALANCING ============== 85237.5 LDB: ============== END OF LOAD BALANCING =============== 85237.5 SMD 3660300 -18.2282 -10.7087 -28.9925 0 0 -155.113 PRESSURE: 3660300 -11750.2 -367.325 -471.861 -367.325 -11372.7 37.2839 -473.723 27.0323 -12189.4 GPRESSURE: 3660300 1082.36 -192.623 -287.822 -165.242 915.88 -115.225 -91.5456 -215.395 -58.1109 PRESSAVG: 3660300 705.603 -111.061 -68.5745 -111.061 373.868 112.875 -64.1224 103.322 -988.626 GPRESSAVG: 3660300 703.889 -98.7037 -57.9615 -117.78 370.379 129.217 -61.0111 90.8091 -993.069 ENERGY: 3660300 6344.8247 12345.4250 5012.8426 254.7404 -113779.3414 1452.8717 2.2131 0.0000 35215.8093 -53150.6145 308.5390 -88366.4239 -52966.2049 309.1167 -11770.7702 646.7112 453636.2016 30.2814 27.0661 LDB: ============= START OF LOAD BALANCING ============== 85239.9 LDB: TIME 85239.9 LOAD: AVG 1.54593 MAX 1.60359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26473 LDB: TIME 85239.9 LOAD: AVG 1.54593 MAX 1.60359 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26473 LDB: ============== END OF LOAD BALANCING =============== 85239.9 SMD 3660400 -17.6033 -10.4423 -29.2744 0 0 -135.597 PRESSURE: 3660400 -11628.5 -292.419 172.365 -292.419 -11760.2 204.257 169.599 201.104 -13445.8 GPRESSURE: 3660400 850.62 -159.028 212.934 -273.911 504.553 287.726 -120.133 215.213 -1051.2 PRESSAVG: 3660400 601.2 -168.741 -76.7519 -168.741 297.303 32.2016 -81.4083 25.7826 -1086.97 GPRESSAVG: 3660400 599.143 -177.512 -71.9723 -159.802 296.169 28.8123 -89.2022 28.9018 -1090.99 ENERGY: 3660400 6518.2943 12299.8320 5013.5669 246.6849 -113602.0964 1210.1670 2.0316 0.0000 35246.8576 -53064.6621 308.8110 -88311.5197 -52880.0565 309.6192 -12278.1939 101.3230 455422.2383 -62.8209 -65.2250 SMD 3660500 -17.4495 -10.2624 -29.5726 0 0 -114.945 PRESSURE: 3660500 -11604.2 -7.68656 -118.02 -7.68656 -11487.9 -88.4314 -125.946 -86.4583 -13210.9 GPRESSURE: 3660500 898.885 -107.089 -107.639 31.1852 938.083 -1.28981 39.3386 -35.1205 -968.717 PRESSAVG: 3660500 617.5 -134.963 -22.283 -134.963 356.814 28.7457 -25.6737 30.9555 -1035.74 GPRESSAVG: 3660500 617.002 -129.955 -21.674 -137.203 364.911 37.9537 -15.2342 44.9524 -1034.78 ENERGY: 3660500 6374.9618 12222.8220 5005.3448 254.3890 -113444.9925 1230.9929 2.1612 0.0000 35266.9039 -53087.4168 308.9867 -88354.3208 -52898.1796 309.1129 -12100.9906 289.4172 455817.7295 -20.4759 -17.6220 SMD 3660600 -17.5386 -10.1254 -29.1692 0 0 -143.047 PRESSURE: 3660600 -12048.9 5.72242 116.865 5.72242 -12097.4 -65.5201 109.78 -72.1293 -13390.9 GPRESSURE: 3660600 291.442 129.776 243.502 -40.5788 102.074 -3.22824 37.3585 -159.397 -1107.12 PRESSAVG: 3660600 626.411 -164.955 3.3135 -164.955 403.618 15.9778 -1.86399 12.9431 -985.353 GPRESSAVG: 3660600 614.267 -168.231 0.605514 -160.515 399.344 9.21075 -9.7592 -1.25701 -979.163 ENERGY: 3660600 6370.2603 12231.5890 5090.3049 251.0399 -113440.4909 1164.3494 2.4057 0.0000 35215.4482 -53115.0935 308.5359 -88330.5417 -52922.3169 308.9915 -12512.4105 -237.8675 455463.3187 14.8920 11.4829 SMD 3660700 -17.7638 -10.2484 -29.538 0 0 -117.488 PRESSURE: 3660700 -11516.9 193.249 -83.4853 193.249 -11217.8 -143.691 -94.5432 -145.711 -13145.8 GPRESSURE: 3660700 838.452 23.8657 -24.9343 -60.9124 776.032 -149.054 101.832 -336.933 -796.357 PRESSAVG: 3660700 603.45 -116.301 45.4738 -116.301 436.48 48.7483 35.9012 46.9194 -1085.38 GPRESSAVG: 3660700 620.304 -118.131 39.2185 -121.792 427.032 57.8614 33.6987 47.154 -1098.63 ENERGY: 3660700 6420.7407 12271.3596 5006.0887 249.2314 -113681.1084 1317.6258 2.4212 0.0000 35236.2140 -53177.4271 308.7178 -88413.6411 -52990.3754 309.6571 -11960.1656 272.7090 454141.2646 -15.1488 -17.0966 SMD 3660800 -17.8169 -10.7675 -30.0451 0 0 -82.3233 PRESSURE: 3660800 -11798.3 -71.4827 -251.114 -71.4827 -11513 449.905 -241.03 457.409 -13506.2 GPRESSURE: 3660800 391.055 22.7421 -163.158 31.0308 277.202 423.332 -111.069 325.134 -1528.73 PRESSAVG: 3660800 607.912 -108.356 93.1369 -108.356 453.518 37.5301 93.0307 39.8605 -1027.24 GPRESSAVG: 3660800 609.703 -113.16 90.6173 -105.892 458.277 39.6873 94.4728 41.1939 -1022.03 ENERGY: 3660800 6435.8923 12187.8074 5028.6820 252.3986 -113108.4928 969.1975 1.7472 0.0000 35039.7880 -53192.9799 306.9968 -88232.7679 -53005.7225 308.4479 -12272.4982 -286.8259 455549.7425 11.3963 15.3155 SMD 3660900 -17.9377 -10.6421 -30.6126 0 0 -42.9677 PRESSURE: 3660900 -11392.6 -298.35 315.076 -298.35 -11699.6 199.367 326.083 214.553 -12670.3 GPRESSURE: 3660900 885.552 -71.6668 331.156 -174.805 452.859 323.062 284.675 153.187 -685.299 PRESSAVG: 3660900 635.511 -180.476 55.0605 -180.476 466.78 66.4165 66.9076 77.3868 -1111.48 GPRESSAVG: 3660900 633.139 -177.716 58.3814 -178.058 474.948 58.7882 63.3514 83.6974 -1109.75 ENERGY: 3660900 6372.5871 12242.9706 5028.8343 232.5780 -113574.6245 1275.4620 1.6840 0.0000 35361.4943 -53059.0143 309.8154 -88420.5086 -52868.0564 308.5408 -11920.8481 217.7040 453653.2205 -3.0645 -0.5557 SMD 3661000 -18.0412 -10.2094 -30.1373 0 0 -76.0589 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3661000 -11346.3 -404.329 -273.314 -404.329 -11715.3 266.088 -257.846 273.864 -12844.9 GPRESSURE: 3661000 972.997 -215.408 -176.488 -303.455 792.152 25.4206 -32.4474 105.958 -604.725 PRESSAVG: 3661000 795.865 -18.444 67.9351 -18.444 345.28 74.4403 81.4044 87.1543 -1128.65 GPRESSAVG: 3661000 802.601 -13.7978 69.257 -19.1925 347.142 76.1572 84.4582 81.7897 -1130.77 TIMING: 3661000 CPU: 85211.9, 0.0234652/step Wall: 85211.9, 0.0234652/step, 15.2459 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3661000 6409.5849 12161.6021 5000.5912 250.4737 -113316.3479 1312.2578 1.7378 0.0000 35103.1726 -53076.9279 307.5522 -88180.1005 -52888.7505 308.9573 -11968.8488 386.8079 454246.6401 4.1641 6.3228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3661000 WRITING COORDINATES TO DCD FILE AT STEP 3661000 WRITING COORDINATES TO RESTART FILE AT STEP 3661000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3661000 FINISHED WRITING RESTART VELOCITIES SMD 3661100 -17.9926 -10.3718 -29.8612 0 0 -95.3111 PRESSURE: 3661100 -11804.5 -83.7515 -94.1192 -83.7515 -12559.1 -108.627 -84.9499 -109.038 -13453.6 GPRESSURE: 3661100 322.465 73.3346 -17.6675 -84.4859 3.91586 -91.6958 -86.6793 -45.2052 -1332.7 PRESSAVG: 3661100 754.878 -31.2956 57.1907 -31.2956 358.878 -83.3811 69.7574 -81.4636 -1163.48 GPRESSAVG: 3661100 744.875 -36.206 42.2375 -35.0107 356.252 -90.5202 69.0028 -83.0404 -1157.71 ENERGY: 3661100 6500.4798 12141.9403 5057.8019 263.4712 -113345.1884 1075.7012 1.0789 0.0000 35218.5787 -53086.1364 308.5633 -88304.7151 -52904.9402 308.1248 -12605.7606 -335.4406 454603.1267 -16.5747 -18.8616 SMD 3661200 -18.2282 -9.66829 -29.6867 0 0 -107.508 PRESSURE: 3661200 -11248.2 -175.454 154.435 -175.454 -12279.1 -209.164 170.178 -209.912 -13194.7 GPRESSURE: 3661200 1056.13 -82.1221 143.812 -61.1603 257.923 -19.7027 -22.602 -67.958 -1091.12 PRESSAVG: 3661200 721.111 -9.43868 -1.35553 -9.43868 316.436 -29.8686 11.5939 -29.942 -1117.13 GPRESSAVG: 3661200 728.573 -18.5998 9.38321 -11.2082 319.132 -31.9091 22.3415 -18.122 -1126.21 ENERGY: 3661200 6505.4878 12222.6477 4987.0006 250.2041 -113366.7304 1092.6114 1.5631 0.0000 35186.9813 -53120.2345 308.2864 -88307.2158 -52931.1288 308.9806 -12240.6538 74.3115 453908.8300 -26.5286 -26.1669 SMD 3661300 -18.5318 -9.23881 -29.6886 0 0 -107.445 PRESSURE: 3661300 -11984.7 -250.367 131.32 -250.367 -11860 225.244 124.827 210.75 -13177 GPRESSURE: 3661300 622.802 -123.966 61.3499 -198.074 718.734 321.133 54.0132 24.2349 -1186.85 PRESSAVG: 3661300 751.757 -106.917 59.8842 -106.917 416.374 -52.8752 63.8193 -61.7956 -1097.2 GPRESSAVG: 3661300 747.746 -96.5866 60.6798 -103.622 417.92 -45.8002 54.2679 -63.3177 -1096.71 ENERGY: 3661300 6448.1491 12185.6701 5095.0675 232.8458 -113476.9308 1073.6512 1.4349 0.0000 35334.5366 -53105.5756 309.5792 -88440.1122 -52916.6028 309.5420 -12340.5764 51.5619 453484.0100 23.6427 22.9842 SMD 3661400 -18.2482 -9.61156 -29.5777 0 0 -115.219 PRESSURE: 3661400 -12196 -185.215 43.5051 -185.215 -11944 102.641 41.9186 95.6347 -13619.8 GPRESSURE: 3661400 574.286 -17.9781 153.222 90.6861 389.411 6.27929 109.422 14.4032 -1454.2 PRESSAVG: 3661400 622.976 -67.0933 36.9687 -67.0933 525.816 -6.47555 30.124 -13.9601 -1132.82 GPRESSAVG: 3661400 621.431 -70.4687 39.4702 -63.4671 520.84 -3.62453 28.3234 -27.1116 -1128.06 ENERGY: 3661400 6546.5885 12168.3045 4981.8331 236.0539 -113266.9783 1034.5375 1.5753 0.0000 35170.1224 -53127.9631 308.1387 -88298.0856 -52943.2491 308.8211 -12586.5989 -163.4997 454973.1311 5.3248 4.7362 SMD 3661500 -17.7098 -9.65231 -29.6746 0 0 -108.555 PRESSURE: 3661500 -11248.9 -347.084 -272.82 -347.084 -11491.1 88.7343 -276.536 82.9361 -13529.9 GPRESSURE: 3661500 1093.79 -118.681 -240.579 25.1376 913.769 21.9778 -39.665 30.737 -1377.13 PRESSAVG: 3661500 674.12 -62.8416 68.2211 -62.8416 434.573 5.90759 64.4465 1.26734 -1105.4 GPRESSAVG: 3661500 669.609 -56.4409 64.5951 -66.4213 426.963 0.553116 66.3002 -7.22361 -1102.65 ENERGY: 3661500 6458.9072 12291.9386 5041.0251 264.0255 -113474.6421 1165.1241 1.3311 0.0000 35158.0514 -53094.2392 308.0330 -88252.2905 -52910.2806 308.6894 -12089.9597 210.1450 454973.4762 1.0993 -2.0260 SMD 3661600 -17.8786 -9.58023 -29.524 0 0 -119.089 PRESSURE: 3661600 -12073.5 -566.668 234.879 -566.668 -12055.9 246.693 225.309 247.849 -13732.5 GPRESSURE: 3661600 232.347 -166.18 196.185 -220.827 138.309 200.014 187.086 74.6631 -1691.6 PRESSAVG: 3661600 681.069 -146.034 77.5587 -146.034 447.14 -26.914 73.563 -27.4845 -1161.08 GPRESSAVG: 3661600 681.964 -144.376 75.4884 -142.6 448.632 -23.0543 80.7421 -8.27886 -1160 ENERGY: 3661600 6419.2591 12262.1138 5046.0891 245.4376 -113136.2717 826.5926 2.2554 0.0000 35301.1768 -53033.3472 309.2870 -88334.5240 -52850.7013 309.8963 -12620.6001 -440.3139 455144.4431 -10.9554 -9.7998 SMD 3661700 -17.841 -9.63384 -29.4847 0 0 -121.884 PRESSURE: 3661700 -11770.5 -425.066 327.448 -425.066 -12123.9 -38.2356 330.364 -35.6788 -13338.2 GPRESSURE: 3661700 409.396 -163.216 110.248 -124.498 118.266 39.8824 161.468 -27.9029 -1351.53 PRESSAVG: 3661700 684.6 -37.2692 144.871 -37.2692 406.158 -4.14792 141.143 -3.32236 -1158.89 GPRESSAVG: 3661700 683.984 -41.0969 146.022 -36.7423 405.465 -4.47704 133.839 1.19132 -1156.51 ENERGY: 3661700 6491.7408 12237.1304 5038.5149 243.7960 -113466.3732 1140.8145 1.1364 0.0000 35352.4119 -52960.8285 309.7358 -88313.2404 -52770.9995 310.0191 -12410.8770 -274.6242 455170.5750 -22.7095 -22.3521 SMD 3661800 -18.0484 -9.46784 -29.3799 0 0 -129.241 PRESSURE: 3661800 -10853.7 -508.273 -64.8025 -508.273 -11240.3 43.7725 -69.4398 41.1575 -12925.5 GPRESSURE: 3661800 1223.52 -111.269 102.822 -204.067 782.701 -39.2396 59.6567 33.9306 -893.665 PRESSAVG: 3661800 788.005 -72.5508 121.016 -72.5508 357.612 -63.4568 122.712 -65.3778 -1080.06 GPRESSAVG: 3661800 785.304 -72.622 121.678 -78.5358 361.47 -64.048 127.43 -66.0247 -1081.73 ENERGY: 3661800 6410.3160 12273.0367 5028.2341 242.4669 -113651.0898 1495.1133 0.9005 0.0000 35253.3607 -52947.6617 308.8680 -88201.0223 -52759.9875 309.7889 -11673.1623 370.8513 454953.0221 21.8512 21.6824 SMD 3661900 -18.0459 -9.34525 -29.3822 0 0 -129.145 PRESSURE: 3661900 -11158.5 78.0285 440.484 78.0285 -11448 -72.6401 418.958 -76.0581 -12905.3 GPRESSURE: 3661900 769.144 41.0381 265.32 62.579 770.371 213.995 348.839 -9.98115 -754.505 PRESSAVG: 3661900 633.323 -81.8527 69.4545 -81.8527 320.591 135.584 57.4131 132.09 -1042.45 GPRESSAVG: 3661900 639.404 -74.8628 78.8048 -78.8066 332.82 137.377 63.5509 123.159 -1048.91 ENERGY: 3661900 6489.5606 12291.5291 4962.5358 224.0105 -113746.1407 1417.9568 1.7287 0.0000 35378.2796 -52980.5397 309.9625 -88358.8193 -52797.1854 309.9050 -11837.2612 261.6699 453970.2658 -29.5136 -25.5622 SMD 3662000 -17.8239 -9.59202 -29.9091 0 0 -92.6051 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3662000 -11692.8 -25.493 183.923 -25.493 -11515.8 330.995 159.441 324.605 -13392.4 GPRESSURE: 3662000 542.14 6.25469 219.108 -6.61147 680.892 423.521 15.812 145.556 -1073.83 PRESSAVG: 3662000 626.892 -38.8062 161.648 -38.8062 503.955 57.487 138.369 52.4201 -1013.81 GPRESSAVG: 3662000 631.769 -50.6763 161.084 -44.1883 499.25 56.1539 132.424 58.4155 -1014.68 TIMING: 3662000 CPU: 85235.2, 0.0233253/step Wall: 85235.2, 0.0233253/step, 15.1485 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3662000 6522.9288 12178.3589 5057.9319 240.7694 -113431.5090 1141.7306 2.9525 0.0000 35325.5138 -52961.3232 309.5002 -88286.8369 -52778.3256 310.5332 -12200.3228 49.7345 454365.0359 39.0108 38.7783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3662000 WRITING COORDINATES TO DCD FILE AT STEP 3662000 WRITING COORDINATES TO RESTART FILE AT STEP 3662000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3662000 FINISHED WRITING RESTART VELOCITIES SMD 3662100 -18.1246 -9.89941 -29.7336 0 0 -104.873 PRESSURE: 3662100 -11655.6 -28.6383 247.102 -28.6383 -11461.3 97.0925 224.151 89.8538 -12981.5 GPRESSURE: 3662100 621.384 26.6665 93.1287 -46.628 689.387 -36.2206 180.518 95.6207 -877.904 PRESSAVG: 3662100 589.428 -37.9704 226.826 -37.9704 498.719 34.6746 197.928 24.8487 -1064.19 GPRESSAVG: 3662100 579.817 -31.3437 214.784 -32.8117 493.996 44.1919 193.656 17.5284 -1063.78 ENERGY: 3662100 6408.9141 12280.3091 5010.5740 250.5925 -113269.4777 1109.7078 3.0908 0.0000 35283.5865 -52922.7030 309.1328 -88206.2895 -52741.1157 309.5862 -12032.7626 144.2891 454318.9563 7.9845 3.3455 SMD 3662200 -18.0403 -9.86064 -29.6444 0 0 -111.14 PRESSURE: 3662200 -11516.8 216.563 -94.8729 216.563 -11825.1 -281.625 -109.955 -291.095 -13420 GPRESSURE: 3662200 601.82 267.767 65.057 122.527 494.271 -295.059 78.3361 -328.456 -1155.04 PRESSAVG: 3662200 728.214 47.619 110.234 47.619 314.346 11.7873 91.7219 4.19554 -1126.92 GPRESSAVG: 3662200 722.638 55.0321 117.439 50.9408 328.322 5.10342 96.2207 -0.0885055 -1121.52 ENERGY: 3662200 6440.9319 12249.8832 5051.4459 252.2333 -113233.9032 1074.5960 2.7973 0.0000 35234.7547 -52927.2608 308.7050 -88162.0155 -52735.8208 309.9506 -12253.9421 -19.6493 454516.9351 -28.1208 -23.5193 SMD 3662300 -17.829 -9.45641 -29.6884 0 0 -108.154 PRESSURE: 3662300 -11158 -60.99 -72.259 -60.99 -12289 -5.46279 -90.0404 -10.322 -13584.5 GPRESSURE: 3662300 798.638 15.5772 -83.5503 -59.6444 -22.5073 -218.748 -93.2642 -10.3625 -1469.32 PRESSAVG: 3662300 845.231 31.2479 71.4802 31.2479 417.879 -31.4974 52.4443 -40.7879 -1236.66 GPRESSAVG: 3662300 850.882 16.4338 72.7326 28.3238 406.325 -31.2613 41.2202 -36.539 -1236.75 ENERGY: 3662300 6433.3009 12244.4731 5103.9018 235.8641 -113523.1493 1209.2202 1.8445 0.0000 35362.9698 -52931.5749 309.8283 -88294.5447 -52742.1505 310.6334 -12343.8216 -231.0640 454236.3111 8.8164 6.8178 SMD 3662400 -17.9392 -9.4582 -29.7784 0 0 -101.964 PRESSURE: 3662400 -11038.6 86.0193 347.676 86.0193 -12100.2 116.544 343.233 97.8525 -13760.1 GPRESSURE: 3662400 906.322 103.173 166.545 57.91 224.562 40.244 243.829 -113.777 -1443.55 PRESSAVG: 3662400 849.259 -36.8424 69.6119 -36.8424 324.094 -9.54021 60.0339 -21.7054 -1258.28 GPRESSAVG: 3662400 853.803 -27.7087 59.7756 -41.8226 325.693 -6.90477 77.5855 -20.9809 -1256.3 ENERGY: 3662400 6343.3056 12243.3037 5086.4038 246.0239 -113098.2054 1000.6080 1.7576 0.0000 35312.5342 -52864.2686 309.3865 -88176.8028 -52677.9102 310.5922 -12299.6127 -104.2232 454904.6400 -28.3105 -25.6014 SMD 3662500 -17.9819 -9.74103 -29.7265 0 0 -105.643 PRESSURE: 3662500 -11398.6 -131.461 200.636 -131.461 -11922.1 -274.287 200.002 -288.436 -13094.4 GPRESSURE: 3662500 1015.33 -145.433 180.174 -242.75 378.012 -253.343 228.44 -255.314 -1084.26 PRESSAVG: 3662500 830.526 -46.7266 167.711 -46.7266 360.506 -49.4513 165.117 -66.0143 -1243.86 GPRESSAVG: 3662500 832.894 -54.4793 177.85 -40.0363 356.928 -63.215 151.341 -48.7573 -1241.68 ENERGY: 3662500 6451.1604 12333.8922 5057.0361 246.7828 -113404.1122 1192.8586 1.8944 0.0000 35190.6217 -52929.8659 308.3183 -88120.4876 -52747.2445 309.9098 -12138.3305 103.0279 454506.7159 -17.6097 -17.2877 SMD 3662600 -17.7653 -9.97068 -30.0449 0 0 -83.5881 PRESSURE: 3662600 -11615.6 552.542 293.942 552.542 -12002.9 -239.54 293.01 -243.274 -13788.7 GPRESSURE: 3662600 404.215 303.436 224.928 173.245 197.494 -177.391 190.779 -70.2651 -1508.54 PRESSAVG: 3662600 843.146 14.3555 114.179 14.3555 428.032 -93.5529 117.51 -99.6928 -1226.01 GPRESSAVG: 3662600 836.594 11.9078 113.605 18.9342 428.328 -84.4812 117.393 -120.025 -1229.19 ENERGY: 3662600 6386.4441 12260.1478 5046.7405 227.2569 -113236.9359 1044.6707 2.0952 0.0000 35289.9806 -52979.6002 309.1889 -88269.5808 -52786.3954 310.2599 -12469.0826 -302.2775 455661.4906 15.0570 11.9089 SMD 3662700 -17.418 -9.86883 -30.4037 0 0 -58.7313 PRESSURE: 3662700 -10846.7 -70.6087 -45.4695 -70.6087 -11760.7 -25.288 -57.7181 -34.6023 -12937.1 GPRESSURE: 3662700 1433.44 -121.808 214.172 -188.271 655.279 134.749 -56.9168 -10.2376 -587.238 PRESSAVG: 3662700 732.146 16.142 91.4578 16.142 354.167 -120.98 82.9022 -128.77 -1120.39 GPRESSAVG: 3662700 737.923 17.6754 88.3638 10.1694 351.028 -128.37 91.3996 -113.65 -1115.74 ENERGY: 3662700 6428.8719 12323.7111 5110.1358 227.3483 -113811.5893 1400.1182 3.4232 0.0000 35273.1739 -53044.8068 309.0416 -88317.9807 -52863.6996 309.9630 -11848.1480 500.4929 453797.9099 -11.3583 -8.9309 SMD 3662800 -17.2203 -9.76807 -30.4414 0 0 -56.1804 PRESSURE: 3662800 -11204.2 139.448 369.721 139.448 -12227.5 204.41 359.074 179.936 -13599 GPRESSURE: 3662800 1218.51 -29.0559 256.906 -93.1546 98.2665 -57.6653 268.12 26.9816 -1232.89 PRESSAVG: 3662800 906.462 -18.5467 138.958 -18.5467 441.968 -16.8162 132.067 -35.5378 -1339.87 GPRESSAVG: 3662800 903.995 -16.8431 131.213 -21.7285 448.285 -8.58538 121.694 -49.888 -1348.38 ENERGY: 3662800 6491.0713 12248.1834 5087.9751 247.1559 -113674.7270 1216.2224 5.0668 0.0000 35342.8380 -53036.2141 309.6520 -88379.0521 -52846.5644 309.0220 -12343.5766 27.9611 454357.3477 2.8537 1.2986 SMD 3662900 -17.2663 -10.0056 -29.5345 0 0 -119.261 PRESSURE: 3662900 -11148.2 -135.175 -31.9647 -135.175 -12001.4 2.50828 -36.2648 -13.2827 -13247.3 GPRESSURE: 3662900 1131.87 -216.279 -222.967 -268.151 389.048 -43.0152 -61.1585 -72.5721 -767.161 PRESSAVG: 3662900 805.763 116.444 34.5904 116.444 362.263 -18.3339 23.6992 -41.1462 -1178.6 GPRESSAVG: 3662900 808.551 118.001 37.4004 114.851 360.008 -19.8461 22.9071 -34.8654 -1178.86 ENERGY: 3662900 6355.1795 12358.6259 5108.0993 250.4634 -113677.1156 1348.3628 3.5270 0.0000 35272.1004 -52980.7574 309.0322 -88252.8578 -52793.6670 309.8955 -12132.2807 251.2514 454400.5228 -3.5237 -3.4342 SMD 3663000 -17.4184 -9.8245 -29.4738 0 0 -123.547 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3663000 -11081.3 -124.271 -61.3405 -124.271 -11614 -72.1987 -64.873 -87.0973 -13123.5 GPRESSURE: 3663000 1013.67 -25.0393 83.6743 98.8553 552.391 40.7431 -26.1343 -92.4724 -742.624 PRESSAVG: 3663000 1018.87 95.1769 64.0969 95.1769 290.234 -46.4392 60.2825 -62.7333 -1194.16 GPRESSAVG: 3663000 1010.17 98.9971 70.5331 97.6175 289.514 -47.4248 64.9482 -61.2793 -1191.04 TIMING: 3663000 CPU: 85258.5, 0.0232883/step Wall: 85258.5, 0.0232883/step, 15.118 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3663000 6279.9546 12346.4346 5079.8114 253.6187 -113579.2141 1337.3926 3.2726 0.0000 35237.5184 -53041.2111 308.7292 -88278.7295 -52857.4555 309.5632 -11939.5829 274.4777 454650.2547 38.3148 36.2164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3663000 WRITING COORDINATES TO DCD FILE AT STEP 3663000 WRITING COORDINATES TO RESTART FILE AT STEP 3663000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3663000 FINISHED WRITING RESTART VELOCITIES SMD 3663100 -17.0732 -9.58702 -29.3584 0 0 -131.636 PRESSURE: 3663100 -11783 -159.987 248.101 -159.987 -11454.2 57.2817 243.215 46.6035 -13401.1 GPRESSURE: 3663100 210.193 -13.7362 252.637 90.3621 659.593 97.8684 140.663 -51.1609 -1243.73 PRESSAVG: 3663100 796.962 33.1249 55.8667 33.1249 462.888 -62.2994 50.1198 -73.2754 -1247.16 GPRESSAVG: 3663100 795.393 34.6255 52.4133 34.0244 461.864 -70.2157 45.7586 -76.5516 -1251.58 ENERGY: 3663100 6356.4938 12461.4337 4992.3449 248.0194 -113478.1058 1069.9641 2.9259 0.0000 35283.7334 -53063.1908 309.1341 -88346.9241 -52877.0914 309.8309 -12212.7817 -124.6482 455862.2226 4.2293 1.8934 SMD 3663200 -17.1812 -9.65049 -29.6919 0 0 -108.53 PRESSURE: 3663200 -11228 88.7423 439.325 88.7423 -11385.9 -232.007 443.221 -229.174 -13073.2 GPRESSURE: 3663200 819.746 119.956 210.513 23.9761 717.915 -136.549 317.841 -276.855 -1177.46 PRESSAVG: 3663200 783.5 46.7679 33.2179 46.7679 478.667 -48.3379 32.1482 -51.135 -1214 GPRESSAVG: 3663200 792.505 43.3209 31.8002 47.3595 477.582 -36.7841 42.568 -53.0778 -1220.12 ENERGY: 3663200 6332.9918 12331.0474 5037.5379 239.4694 -113435.3179 1134.3704 2.0253 0.0000 35320.5784 -53037.2974 309.4569 -88357.8758 -52851.2926 309.8375 -11895.6987 120.0679 455207.3119 16.0565 16.6559 SMD 3663300 -17.9659 -9.86543 -29.9055 0 0 -93.7645 PRESSURE: 3663300 -11834.4 -46.4787 557.052 -46.4787 -11420.5 51.7402 557.237 48.3151 -13491.8 GPRESSURE: 3663300 511.327 100.46 113.471 12.9316 387.756 59.6788 297.371 -86.4457 -1540.6 PRESSAVG: 3663300 759.189 15.4159 112.82 15.4159 472.338 -34.7009 111.601 -36.558 -1227.27 GPRESSAVG: 3663300 754.456 9.0367 109.967 14.1134 476.405 -45.3843 109.787 -34.4025 -1222.09 ENERGY: 3663300 6415.5641 12118.8487 5068.5520 256.2116 -113257.9311 1045.7231 1.4093 0.0000 35297.6506 -53053.9718 309.2561 -88351.6223 -52860.8509 309.5714 -12248.9317 -213.8371 455630.5648 1.4193 2.9229 SMD 3663400 -18.4373 -9.73909 -29.7054 0 0 -107.733 PRESSURE: 3663400 -11673.2 -62.4304 105.517 -62.4304 -11568.1 61.0725 105.699 52.4111 -13549.2 GPRESSURE: 3663400 687.28 53.6433 73.8423 -59.3412 545.262 -34.4334 -75.2271 126.357 -1222.87 PRESSAVG: 3663400 641.06 11.1948 107.862 11.1948 435.746 -87.0487 103.878 -92.114 -1107.37 GPRESSAVG: 3663400 648.937 7.45674 110.758 26.3772 427.782 -80.512 95.5776 -95.654 -1096.74 ENERGY: 3663400 6422.3151 12302.1546 5086.4505 251.7724 -113343.2495 1169.9123 2.3065 0.0000 35132.5731 -52975.7649 307.8098 -88108.3380 -52797.4218 309.2328 -12263.4778 3.2235 455805.8535 -10.1871 -6.6741 SMD 3663500 -18.4636 -9.90171 -29.5885 0 0 -115.928 PRESSURE: 3663500 -12224.2 -368.007 -137.585 -368.007 -12473 29.2501 -145.539 20.5282 -13382.6 GPRESSURE: 3663500 336.374 -171.333 -191.252 -20.8281 247.571 -107.101 -152.973 59.3916 -1081.98 PRESSAVG: 3663500 661.308 20.1138 130.244 20.1138 491.656 -30.8218 124.734 -38.4722 -1080.8 GPRESSAVG: 3663500 663.144 21.1688 137.76 16.1236 496.373 -29.9153 131.224 -37.488 -1092.66 ENERGY: 3663500 6462.4488 12369.7268 5063.3595 240.5874 -113420.2395 1158.6005 1.7192 0.0000 35218.4727 -52905.3248 308.5624 -88123.7975 -52730.1602 309.5268 -12693.2810 -166.0111 455736.2854 24.0555 22.2866 SMD 3663600 -18.2478 -10.1631 -29.1952 0 0 -143.324 PRESSURE: 3663600 -12464 240.4 159.855 240.4 -12306.8 92.7981 159.754 92.3832 -13339.6 GPRESSURE: 3663600 98.0725 170.163 218.24 310.154 49.5799 130.058 102.156 -18.3563 -1287.1 PRESSAVG: 3663600 652.736 -28.8185 29.7993 -28.8185 389.716 11.7843 27.3547 9.65749 -1020.6 GPRESSAVG: 3663600 642.063 -24.2584 22.5309 -38.3959 393.123 29.9936 24.2329 -0.466286 -1016.21 ENERGY: 3663600 6483.0313 12213.6301 5059.0006 253.0775 -113144.8129 982.0743 2.0188 0.0000 35201.6239 -52950.3563 308.4147 -88151.9802 -52768.8841 309.0192 -12703.4638 -379.8158 456568.3370 7.2827 6.3246 SMD 3663700 -18.0547 -10.3286 -29.6444 0 0 -112.178 PRESSURE: 3663700 -12090.6 172.914 251.516 172.914 -11603.5 365.095 250.039 368.263 -13315.3 GPRESSURE: 3663700 557.952 33.4419 290.811 65.1001 556.141 256.023 66.9057 287.381 -1375.03 PRESSAVG: 3663700 569.575 57.0412 194.397 57.0412 441.986 87.1447 192.761 91.7388 -887.338 GPRESSAVG: 3663700 572.541 58.932 191.292 55.2238 431.309 60.7542 200.499 104.795 -887.942 ENERGY: 3663700 6349.0959 12242.4036 5071.9197 238.0567 -113358.0527 1294.9672 3.5968 0.0000 35295.4843 -52862.5285 309.2371 -88158.0128 -52676.9254 308.8607 -12336.4586 -86.9790 456904.0650 41.4073 38.6363 SMD 3663800 -17.7979 -10.0112 -29.7398 0 0 -105.619 PRESSURE: 3663800 -11483.3 -55.1393 36.3856 -55.1393 -11764.9 312.967 47.424 315.503 -13146.9 GPRESSURE: 3663800 541.593 80.939 -40.487 -68.1312 394.246 221.402 60.7836 63.3555 -1362.88 PRESSAVG: 3663800 694.552 82.4572 88.2094 82.4572 426.573 14.8408 95.5749 20.4154 -1148.33 GPRESSAVG: 3663800 693.158 83.2028 97.1254 84.1554 429.773 23.0166 94.1431 14.2025 -1157.02 ENERGY: 3663800 6344.1851 12316.5091 5113.1748 251.4059 -113422.1041 1182.4955 3.7774 0.0000 35426.5701 -52783.9863 310.3856 -88210.5564 -52596.5954 309.8892 -12131.6614 -142.3458 457428.1956 -9.0698 -11.3616 SMD 3663900 -17.6569 -9.98844 -29.9505 0 0 -91.0499 PRESSURE: 3663900 -10570.8 206.052 -67.2906 206.052 -11415.2 176.119 -62.3321 172.577 -13265 GPRESSURE: 3663900 1154.68 62.3716 94.6505 182.643 807.1 55.9666 31.9452 -3.78953 -1011.64 PRESSAVG: 3663900 736.948 -5.05229 99.1039 -5.05229 429.57 47.661 103.275 46.9146 -1174.92 GPRESSAVG: 3663900 734.255 -0.530342 93.4828 -10.7928 432.113 39.7075 101.901 56.5101 -1170.05 ENERGY: 3663900 6387.6751 12291.9280 5069.1769 270.6647 -113630.2437 1488.6523 2.0379 0.0000 35392.2987 -52727.8101 310.0853 -88120.1088 -52548.8940 310.1919 -11750.3360 316.7125 455898.7597 -2.8007 -1.2289 SMD 3664000 -17.15 -10.2179 -29.5066 0 0 -121.964 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3664000 -11663.8 579.18 120.098 579.18 -11486.3 379.804 121.633 372.373 -13139.8 GPRESSURE: 3664000 583.756 239.805 99.3697 286.944 789.987 141.48 -86.4746 107.128 -953.704 PRESSAVG: 3664000 686.52 123.045 43.5317 123.045 481.61 42.4657 50.8175 36.7633 -1098.08 GPRESSAVG: 3664000 694.559 111.179 41.0254 128.697 487.944 41.8524 46.3263 36.1814 -1093.16 TIMING: 3664000 CPU: 85281.7, 0.0231905/step Wall: 85281.7, 0.0231905/step, 15.0481 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3664000 6412.0088 12374.4920 5039.4410 264.5360 -113673.6569 1469.8216 1.2205 0.0000 35337.1246 -52775.0124 309.6019 -88112.1370 -52588.3357 309.9409 -12096.6208 140.0128 455990.0232 23.3495 29.7811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3664000 WRITING COORDINATES TO DCD FILE AT STEP 3664000 WRITING COORDINATES TO RESTART FILE AT STEP 3664000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3664000 FINISHED WRITING RESTART VELOCITIES SMD 3664100 -17.1477 -10.2543 -29.7507 0 0 -105.074 PRESSURE: 3664100 -11959.5 495.782 210.197 495.782 -11841.1 -64.3878 220.604 -76.0701 -13478.5 GPRESSURE: 3664100 526.146 134.54 96.7021 162.522 419.496 18.246 306.354 -134.053 -1311.35 PRESSAVG: 3664100 621.35 93.3715 60.834 93.3715 568.167 23.7972 67.3711 16.0605 -1250.67 GPRESSAVG: 3664100 621.757 95.1194 53.8588 99.2953 562.464 25.1729 71.3323 22.2358 -1245.47 ENERGY: 3664100 6421.7839 12431.7538 5035.0533 243.9356 -113436.9255 1221.5080 1.7453 0.0000 35387.2648 -52693.8807 310.0412 -88081.1455 -52509.4587 310.6448 -12426.3541 -121.9037 456396.0215 -20.3825 -20.4171 SMD 3664200 -17.7682 -9.97103 -29.2649 0 0 -138.899 PRESSURE: 3664200 -11593.9 499.173 104.551 499.173 -11677.1 222.687 99.7025 217.514 -13642.1 GPRESSURE: 3664200 824.127 224.354 135.984 208.046 555.054 184.691 135.08 239.913 -1058.26 PRESSAVG: 3664200 600.918 58.2632 108.866 58.2632 562.496 -12.522 110.49 -21.213 -1066.23 GPRESSAVG: 3664200 598.097 64.5575 112.34 55.6671 554.967 -6.17644 105.022 -33.2194 -1069.82 ENERGY: 3664200 6391.9445 12414.7316 5015.4959 232.5470 -113509.1980 1344.5858 2.0772 0.0000 35430.9658 -52676.8502 310.4241 -88107.8160 -52489.1538 310.2827 -12304.3564 106.9749 455624.9668 32.3938 27.7480 LDB: ============= START OF LOAD BALANCING ============== 85330.8 LDB: ============== END OF LOAD BALANCING =============== 85330.8 SMD 3664300 -18.73 -9.55721 -29.5016 0 0 -122.517 PRESSURE: 3664300 -12158.7 230.001 -154.596 230.001 -11967.6 45.9058 -162.759 52.7196 -13716.2 GPRESSURE: 3664300 208.466 118.017 138.231 280.877 98.1295 -91.6741 -48.7034 -214.272 -1499.54 PRESSAVG: 3664300 632.013 32.2757 42.6959 32.2757 438.539 -28.7258 36.901 -27.6587 -1136.38 GPRESSAVG: 3664300 621.356 33.9996 41.0351 34.6749 441.643 -32.4649 33.0154 -32.631 -1141.02 ENERGY: 3664300 6422.8661 12288.8594 5028.6376 247.1607 -113252.3448 1053.4589 1.9821 0.0000 35518.4164 -52690.9634 311.1903 -88209.3798 -52498.4386 310.7449 -12614.1685 -397.6466 456179.6260 -21.9419 -26.0067 LDB: ============= START OF LOAD BALANCING ============== 85333.1 LDB: TIME 85333.1 LOAD: AVG 1.55772 MAX 1.59025 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.2746 LDB: TIME 85333.1 LOAD: AVG 1.55772 MAX 1.59025 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.2746 LDB: ============== END OF LOAD BALANCING =============== 85333.1 SMD 3664400 -18.2963 -10.1563 -29.7704 0 0 -103.915 PRESSURE: 3664400 -11541.8 -44.1005 196.08 -44.1005 -11453.4 -80.8751 206.581 -74.771 -13086.8 GPRESSURE: 3664400 653.316 175.092 265.77 -14.7649 303.337 -254.293 282.658 -114.125 -1173.03 PRESSAVG: 3664400 578.389 29.3983 1.32805 29.3983 487.219 -66.4991 2.46881 -60.4348 -1053.32 GPRESSAVG: 3664400 581.956 20.9523 8.38098 28.3515 484.759 -69.089 11.4382 -59.331 -1054.06 ENERGY: 3664400 6532.7203 12169.1266 5039.0530 230.7300 -113096.3498 1072.6865 1.0239 0.0000 35300.4428 -52750.5666 309.2805 -88051.0094 -52568.3267 309.9429 -12027.3202 -72.1263 456973.7549 4.0947 4.2200 SMD 3664500 -17.6475 -10.3545 -29.5942 0 0 -116.228 PRESSURE: 3664500 -11520.1 13.6937 168.681 13.6937 -11695.2 -19.7617 176.371 -17.3832 -13562.7 GPRESSURE: 3664500 213.058 70.958 122.246 90.5853 148.071 45.7868 -15.7979 -164.193 -1367.76 PRESSAVG: 3664500 630.587 55.1142 49.3355 55.1142 508.386 -75.309 56.7047 -70.5407 -1103.73 GPRESSAVG: 3664500 637.716 56.34 51.9236 45.8436 508.416 -69.017 49.1475 -67.0186 -1103.19 ENERGY: 3664500 6389.5676 12320.9333 5005.3443 246.0439 -113444.5812 1277.5855 0.9146 0.0000 35439.8690 -52764.3230 310.5021 -88204.1919 -52575.0208 309.9872 -12259.3613 -335.5420 456202.6485 11.7462 14.3125 SMD 3664600 -17.6079 -9.96424 -29.2305 0 0 -141.567 PRESSURE: 3664600 -11152.8 -315.265 -432.32 -315.265 -11403.9 -235.721 -432.39 -234.862 -12798.2 GPRESSURE: 3664600 839.755 -143.839 -483.507 -47.6135 551.752 -164.237 -373.623 -46.6707 -813.698 PRESSAVG: 3664600 675.744 -101.5 18.6007 -101.5 372.44 -70.8422 24.5406 -68.8756 -1067.27 GPRESSAVG: 3664600 672.456 -94.9654 12.9168 -92.0426 379.4 -74.0365 38.0133 -61.3938 -1063.22 ENERGY: 3664600 6340.2343 12334.3006 5057.3910 263.2214 -113577.1621 1521.2972 1.5671 0.0000 35387.1668 -52671.9837 310.0403 -88059.1505 -52490.1569 311.0958 -11784.9416 192.6032 456054.8577 -6.3606 -3.7873 SMD 3664700 -18.3141 -9.8067 -29.4168 0 0 -128.691 PRESSURE: 3664700 -11633.9 -117.149 35.4187 -117.149 -11336.8 -12.2361 29.4436 -21.2967 -12686.5 GPRESSURE: 3664700 717.723 -34.1378 77.7509 -217.728 905.803 3.78952 62.2555 59.2146 -634.538 PRESSAVG: 3664700 661.019 -14.5104 73.4045 -14.5104 540.668 66.8986 70.4188 60.4408 -1110.22 GPRESSAVG: 3664700 666.985 -20.6198 77.8838 -15.478 542.732 70.297 63.3745 55.1724 -1112.32 ENERGY: 3664700 6383.4822 12444.8835 5037.4217 250.3503 -113379.3930 1433.8051 1.1073 0.0000 35185.1723 -52643.1706 308.2706 -87828.3429 -52461.8392 310.1316 -11885.7229 329.6627 456358.5708 30.4888 32.4641 SMD 3664800 -18.3991 -10.2469 -29.5416 0 0 -120.085 PRESSURE: 3664800 -12010.8 -504.089 137.235 -504.089 -11551.1 105.062 144.38 101.861 -13408.5 GPRESSURE: 3664800 648.688 -428.841 284.535 -290.262 711.455 178.532 259.199 86.5896 -971.89 PRESSAVG: 3664800 564.627 -10.5996 48.1764 -10.5996 441.14 86.9048 46.6373 81.5453 -1104.21 GPRESSAVG: 3664800 566.685 -10.2406 49.9387 -20.8999 442.629 82.1525 52.3862 77.9017 -1099.95 ENERGY: 3664800 6387.6332 12351.5281 5055.8395 258.2259 -113436.5701 1474.4383 1.2072 0.0000 35273.9606 -52633.7373 309.0485 -87907.6979 -52448.4999 310.1341 -12323.4717 129.4176 457167.7482 -32.8135 -30.2126 SMD 3664900 -17.9467 -10.4686 -29.6866 0 0 -110.085 PRESSURE: 3664900 -11770.9 -371.461 253.578 -371.461 -12339.1 93.9353 262.965 92.5091 -13088 GPRESSURE: 3664900 521.452 -334.157 243.695 -219.124 25.4777 91.519 135.309 92.5293 -1329.83 PRESSAVG: 3664900 650.993 -74.6328 84.116 -74.6328 446.784 75.8773 90.2805 71.239 -1011.07 GPRESSAVG: 3664900 640.402 -65.5173 86.1031 -75.2973 439.535 74.9701 72.4038 72.0254 -1014.98 ENERGY: 3664900 6391.7053 12423.8531 5040.9554 236.7308 -113170.1029 1219.4630 1.1443 0.0000 35203.9708 -52652.2803 308.4353 -87856.2511 -52474.1285 310.0329 -12399.3383 -260.9663 457180.7375 28.9023 21.6526 SMD 3665000 -18.1333 -10.227 -29.5722 0 0 -118.098 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3665000 -11628.2 -0.0147588 303.077 -0.0147587 -11183.9 207.689 306.409 218.276 -13280.6 GPRESSURE: 3665000 650.063 94.9512 160.259 221.771 825.105 56.7727 45.0114 64.6233 -1332.73 PRESSAVG: 3665000 707.907 -74.013 101.056 -74.013 413.176 1.54252 112.108 8.80276 -1073.88 GPRESSAVG: 3665000 712.907 -90.4212 87.2553 -65.6088 407.441 1.47927 118.078 21.5764 -1076.24 TIMING: 3665000 CPU: 85305.1, 0.0233445/step Wall: 85305.1, 0.0233445/step, 15.1415 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3665000 6450.5875 12352.5090 5028.6568 234.8475 -113447.1214 1269.5281 1.8271 0.0000 35454.1677 -52654.9976 310.6274 -88109.1653 -52466.0604 310.2787 -12030.9277 47.4782 455061.5473 15.7332 14.7041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3665000 WRITING COORDINATES TO DCD FILE AT STEP 3665000 WRITING COORDINATES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART VELOCITIES SMD 3665100 -18.5844 -10.2388 -30.2307 0 0 -72.4213 PRESSURE: 3665100 -11378 -443.252 109 -443.252 -11425.9 418.026 108.752 424.528 -13261 GPRESSURE: 3665100 603.552 -59.704 -197.193 -120.161 488.391 131.341 -132.681 264.275 -1399.57 PRESSAVG: 3665100 603.952 -167.177 88.8787 -167.177 546.499 67.5611 92.1521 74.2601 -1158.66 GPRESSAVG: 3665100 608.004 -156.099 87.5856 -167.343 551.438 72.3966 98.561 65.8811 -1163.12 ENERGY: 3665100 6395.2941 12344.9366 5066.9077 245.8651 -113128.4122 988.3655 2.2401 0.0000 35327.8429 -52756.9600 309.5206 -88084.8030 -52567.8956 310.9479 -12021.6441 -102.5441 455644.6670 -2.7354 -1.2270 SMD 3665200 -18.3494 -10.1867 -30.8151 0 0 -31.8872 PRESSURE: 3665200 -11514.9 -6.325 315.691 -6.325 -11139.1 275.917 323.235 284.605 -13542.1 GPRESSURE: 3665200 599.813 8.54793 210.808 -208.873 703.425 158.939 184.854 299.796 -1440.18 PRESSAVG: 3665200 654.641 -94.3713 67.8995 -94.3713 479.089 181.331 69.8653 189.505 -1134.57 GPRESSAVG: 3665200 650.912 -91.7152 86.8648 -102.408 484.097 174.485 62.2185 188.935 -1132.34 ENERGY: 3665200 6530.5739 12332.2396 5058.1164 247.7089 -113300.4605 1118.9447 2.3581 0.0000 35224.3924 -52786.1265 308.6142 -88010.5190 -52604.5003 309.7164 -12065.3515 -45.6479 455999.8209 -0.2792 0.8911 SMD 3665300 -18.0476 -10.2971 -30.8665 0 0 -28.3827 PRESSURE: 3665300 -11427.4 112.709 73.3562 112.709 -11209.6 132.495 88.6255 143.721 -13873.2 GPRESSURE: 3665300 1023.13 -277.465 126.649 -236.215 896.895 170.556 -33.6455 80.0049 -1466.89 PRESSAVG: 3665300 693.254 -93.8536 86.3942 -93.8536 523.26 171.913 95.0837 180.573 -1185.48 GPRESSAVG: 3665300 689.618 -104.443 81.8237 -90.0727 521.451 175.478 111.835 176.122 -1177.4 ENERGY: 3665300 6469.8844 12142.7485 5036.1357 248.1654 -113456.4473 1391.2803 1.7604 0.0000 35321.1094 -52845.3632 309.4616 -88166.4726 -52654.9688 310.2581 -12170.0847 151.0449 455277.6642 10.3457 11.2218 SMD 3665400 -18.7833 -10.2428 -30.7081 0 0 -39.4582 PRESSURE: 3665400 -11467.9 41.9803 100.315 41.9803 -11658 121.129 116.94 123.686 -13450.4 GPRESSURE: 3665400 679.294 1.66898 16.0564 185.999 591.348 43.7371 -10.2255 -61.0558 -1023.17 PRESSAVG: 3665400 751.582 -69.1416 44.9384 -69.1416 488.434 87.7379 66.0151 94.106 -1206.88 GPRESSAVG: 3665400 754.37 -60.405 36.4139 -73.623 495.039 93.8229 59.92 99.5637 -1208.59 ENERGY: 3665400 6385.1770 12250.7900 5035.7902 230.1091 -113270.1253 1078.6992 1.0894 0.0000 35451.6279 -52836.8425 310.6051 -88288.4704 -52648.0519 309.4480 -12192.1069 82.4914 455707.5014 11.0472 13.6069 SMD 3665500 -18.9113 -10.499 -30.5369 0 0 -51.421 PRESSURE: 3665500 -11854.8 9.21662 -210.923 9.21662 -11779.6 359.614 -191.978 345.736 -13629.7 GPRESSURE: 3665500 605.163 -91.1811 -136.456 135.341 249.059 271.904 -213.501 98.5798 -1288.57 PRESSAVG: 3665500 751.182 -49.0237 -31.9662 -49.0237 532.781 206.084 -19.5106 200.646 -1243.28 GPRESSAVG: 3665500 750.589 -54.6637 -22.851 -40.522 521.298 193.429 -28.8049 210.647 -1233.96 ENERGY: 3665500 6467.7181 12284.7415 5091.2121 258.3000 -113599.9001 1345.5008 1.4850 0.0000 35286.7253 -52864.2173 309.1603 -88150.9426 -52676.8830 309.8481 -12421.3533 -144.7833 455762.5324 13.5606 12.6412 SMD 3665600 -18.8938 -10.6497 -30.6695 0 0 -42.2811 PRESSURE: 3665600 -11492.2 -344.307 382.465 -344.307 -11945.4 110.874 399.024 114.86 -13081.9 GPRESSURE: 3665600 839.89 -309.881 207.401 -170.321 431.178 -98.9187 424.685 -0.202685 -809.269 PRESSAVG: 3665600 731.191 -40.8336 59.1837 -40.8336 412.243 93.4635 76.5273 88.8467 -1129.04 GPRESSAVG: 3665600 734.408 -31.1636 58.1903 -40.2132 413.985 106.719 76.7928 69.0474 -1139.4 ENERGY: 3665600 6445.7050 12262.9360 5099.2519 261.1299 -113606.4433 1450.6816 1.4525 0.0000 35178.7251 -52906.5614 308.2141 -88085.2865 -52723.7980 310.2768 -12173.1599 153.9330 456050.8019 4.7978 2.9987 SMD 3665700 -18.4712 -10.6177 -31.0453 0 0 -16.2385 PRESSURE: 3665700 -11715.8 -249.241 252.012 -249.241 -11605.6 412.84 262.648 421.663 -13168.2 GPRESSURE: 3665700 462.388 144.887 74.2718 -87.9714 530.424 135.72 128.511 172.5 -973.29 PRESSAVG: 3665700 699.253 3.65914 51.5848 3.65914 425.193 23.4158 63.4209 29.3015 -1138.23 GPRESSAVG: 3665700 696.594 5.18236 43.4986 7.72198 424.853 17.3188 64.9665 34.9183 -1145.88 ENERGY: 3665700 6422.5728 12264.0305 5033.2900 237.9064 -113513.8884 1203.9960 2.5644 0.0000 35417.6622 -52931.8659 310.3075 -88349.5281 -52741.8093 308.9895 -12163.1779 6.5072 455779.3865 -4.5949 -8.1458 SMD 3665800 -18.0544 -10.4837 -30.6548 0 0 -43.4405 PRESSURE: 3665800 -11903.1 -299.541 36.5722 -299.541 -12174 92.3539 49.0869 98.3902 -13415.4 GPRESSURE: 3665800 248.134 50.6399 62.2443 26.9135 -49.887 32.5971 120.699 -279.836 -1446.11 PRESSAVG: 3665800 783.916 -75.2748 64.6273 -75.2748 406.119 35.1835 75.5017 40.7974 -1155.81 GPRESSAVG: 3665800 782.593 -79.6645 58.8025 -84.0786 406.807 38.7907 76.5848 44.9242 -1155.94 ENERGY: 3665800 6437.6574 12107.0283 5010.8421 252.6666 -113429.2437 1210.3948 0.8805 0.0000 35410.7056 -52999.0683 310.2466 -88409.7739 -52803.2418 309.2706 -12497.4957 -415.9544 456540.0862 11.4093 11.1522 SMD 3665900 -18.2565 -10.3884 -30.7216 0 0 -38.8644 PRESSURE: 3665900 -11257.2 -322.993 51.314 -322.993 -11402.3 89.0884 64.8085 100.609 -13284.9 GPRESSURE: 3665900 889.231 -84.8298 -35.1271 -106.007 748.471 110.497 210.088 36.6022 -1144.82 PRESSAVG: 3665900 678.341 -66.8051 49.6687 -66.8051 428.675 -7.1324 65.4124 1.82821 -1053.42 GPRESSAVG: 3665900 673.697 -89.0513 61.0554 -67.0452 429.514 -3.07761 56.9409 -0.35922 -1044.67 ENERGY: 3665900 6455.8058 12239.8770 4969.8416 216.7949 -113542.8900 1404.6397 1.7353 0.0000 35236.2931 -53017.9025 308.7185 -88254.1957 -52829.5651 308.8533 -11981.4637 164.2922 456611.7122 17.8650 19.5138 SMD 3666000 -18.2977 -10.1697 -30.7129 0 0 -39.5385 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3666000 -11619.2 -498.945 208.256 -498.945 -11750.9 -395.656 204.762 -384.394 -13208.6 GPRESSURE: 3666000 420.398 -311.084 13.7486 -327.212 127.794 -368.716 38.9211 -277.185 -1446.51 PRESSAVG: 3666000 771.993 -51.7759 25.2066 -51.7759 452.014 -185.117 31.7466 -172.43 -1279.24 GPRESSAVG: 3666000 773.854 -29.7367 23.8158 -59.1037 451.667 -185.49 52.9916 -161.442 -1290.39 TIMING: 3666000 CPU: 85328.5, 0.0234414/step Wall: 85328.5, 0.0234414/step, 15.1978 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3666000 6405.4193 12314.4136 5038.5798 233.3883 -113160.4736 1113.7135 2.6122 0.0000 34900.1471 -53152.1997 305.7734 -88052.3468 -52964.8634 308.4679 -12192.8841 -299.4380 457045.7598 -18.4116 -21.6215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3666000 WRITING COORDINATES TO DCD FILE AT STEP 3666000 WRITING COORDINATES TO RESTART FILE AT STEP 3666000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3666000 FINISHED WRITING RESTART VELOCITIES SMD 3666100 -17.9527 -10.6838 -30.5214 0 0 -52.9152 PRESSURE: 3666100 -11433.3 -431.357 -340.308 -431.357 -11657.4 -71.6913 -351.733 -61.3011 -13486.9 GPRESSURE: 3666100 657.285 -412.762 -153.99 -307.778 311.333 -39.5641 -114.966 -163.02 -1404.45 PRESSAVG: 3666100 714.002 -153.545 15.6257 -153.545 333.209 0.0329255 9.11129 12.7318 -1099.65 GPRESSAVG: 3666100 716.078 -160.374 20.7379 -144.351 334.192 -0.113607 9.47785 9.46928 -1091.45 ENERGY: 3666100 6462.2886 12248.3898 5064.8124 245.7547 -113469.9764 1117.9121 2.9494 0.0000 35100.0318 -53227.8377 307.5246 -88327.8695 -53043.5496 309.0813 -12192.5352 -145.2778 455319.0830 -17.4790 -13.7265 SMD 3666200 -17.639 -10.4473 -30.5651 0 0 -49.945 PRESSURE: 3666200 -11698.4 637.598 -83.5083 637.598 -12031.1 74.887 -93.9275 85.056 -13051.9 GPRESSURE: 3666200 763.504 470.629 71.7777 600.91 194.773 118.903 -136.54 15.6353 -1026.19 PRESSAVG: 3666200 723.479 -2.45688 -74.6053 -2.45688 495.788 -29.6875 -86.6627 -21.035 -1104.15 GPRESSAVG: 3666200 732.822 -3.39991 -77.6695 -3.53461 505.684 -27.2258 -104.515 -29.6341 -1098.36 ENERGY: 3666200 6396.1597 12134.7319 5005.1709 250.3555 -113631.4235 1312.7023 2.8537 0.0000 35428.3182 -53101.1312 310.4009 -88529.4495 -52913.0318 309.5259 -12260.4545 -22.6372 454398.9946 38.3724 46.7143 SMD 3666300 -17.7148 -10.4367 -30.2877 0 0 -69.2892 PRESSURE: 3666300 -12186.9 209.822 42.511 209.822 -12380.9 216.164 51.0614 219.423 -13613 GPRESSURE: 3666300 342.63 171.927 -183.996 88.0569 -231.112 174.3 -54.518 43.1153 -1363.85 PRESSAVG: 3666300 803.814 136.539 -2.16605 136.539 317.069 -129.882 -4.02929 -124.03 -1064.4 GPRESSAVG: 3666300 794.378 142.108 -2.07631 146.355 324.523 -135.073 -3.25198 -134.529 -1071.86 ENERGY: 3666300 6440.5568 12304.5679 5025.1828 234.6894 -113076.8492 950.9639 2.7096 0.0000 34967.0037 -53151.1751 306.3591 -88118.1788 -52962.0686 308.8138 -12726.9369 -417.4436 456607.8814 18.8290 15.6815 SMD 3666400 -17.6815 -10.8311 -30.2703 0 0 -70.5683 PRESSURE: 3666400 -11533.3 208.451 184.185 208.451 -11908.5 187.744 185.885 188.384 -13457.9 GPRESSURE: 3666400 959.829 58.5419 -25.7777 75.6249 606.076 -46.7134 -34.1753 174.918 -878.234 PRESSAVG: 3666400 800.383 39.5217 -169.51 39.5217 321.659 12.6611 -163.982 17.1267 -1110.79 GPRESSAVG: 3666400 796.719 39.8059 -165.641 38.4682 308.124 15.4252 -151.35 31.7768 -1103.89 ENERGY: 3666400 6468.3233 12234.4345 5005.8874 245.6676 -113662.9620 1480.2738 3.3426 0.0000 35048.0769 -53176.9560 307.0695 -88225.0329 -52997.9928 308.0682 -12299.8970 229.2237 455107.6848 3.7523 0.3183 SMD 3666500 -17.4747 -10.7559 -30.4372 0 0 -59.0441 PRESSURE: 3666500 -11725.5 -77.2808 -226.581 -77.2808 -12371 145.365 -219.014 148.056 -13450.7 GPRESSURE: 3666500 606.587 25.4498 -181.809 -1.92098 323.792 205.062 -292.081 21.9059 -1280.64 PRESSAVG: 3666500 674.907 57.87 -65.4529 57.87 347.726 36.1082 -58.7962 36.7301 -1069.23 GPRESSAVG: 3666500 677.687 52.3537 -68.5465 54.1426 338.512 27.1784 -65.4226 36.3048 -1082.09 ENERGY: 3666500 6342.8481 12258.1556 4970.3594 249.5812 -113353.3081 1201.9997 3.3464 0.0000 35075.8075 -53251.2102 307.3124 -88327.0177 -53065.1735 308.3852 -12515.7402 -116.7523 455846.4774 -15.5336 -21.9632 SMD 3666600 -17.0978 -10.8601 -30.0629 0 0 -85.1166 PRESSURE: 3666600 -11342.7 40.5303 41.4104 40.5303 -12411.1 282.933 52.3595 289.431 -13290.1 GPRESSURE: 3666600 807.396 213.973 -17.0028 209.188 235.085 364.281 -76.6937 264.258 -858.555 PRESSAVG: 3666600 778.054 15.5493 -6.27168 15.5493 400.556 22.3372 4.22696 28.2903 -1159.35 GPRESSAVG: 3666600 774.434 19.8302 -0.56806 23.6612 401.703 23.9256 7.36937 20.8089 -1161.86 ENERGY: 3666600 6296.6988 12193.0136 4994.2646 259.7932 -113677.9535 1350.9978 4.1069 0.0000 35334.7611 -53244.3174 309.5812 -88579.0785 -53053.6809 309.0417 -12347.9601 61.3087 455782.2287 6.4205 4.7591 SMD 3666700 -17.3369 -10.7035 -30.1143 0 0 -81.6176 PRESSURE: 3666700 -11677.4 210.701 -50.7807 210.701 -11616.2 7.93997 -39.4661 3.52298 -13705.9 GPRESSURE: 3666700 423.674 35.3825 -18.255 190.68 247.146 -149.838 -62.575 -109.946 -1451.55 PRESSAVG: 3666700 620.9 77.4065 -71.1753 77.4065 441.797 -15.2389 -59.3625 -15.2196 -1047.64 GPRESSAVG: 3666700 622.438 76.1094 -80.244 67.6286 436.335 -18.6733 -57.1168 -9.1107 -1041.04 ENERGY: 3666700 6389.4992 12216.0674 5031.6478 247.0716 -113327.6100 1124.4101 3.0584 0.0000 35062.0269 -53253.8287 307.1917 -88315.8555 -53068.6232 308.5317 -12333.1775 -260.2441 455733.0802 5.0181 5.9106 SMD 3666800 -17.5628 -10.7599 -30.2225 0 0 -74.1654 PRESSURE: 3666800 -10599.1 117.581 139.489 117.581 -10809.3 -233.335 137.578 -237.592 -12766.4 GPRESSURE: 3666800 1268.91 -34.4061 275.721 190.294 863.41 -500.878 34.3104 -456.81 -749.24 PRESSAVG: 3666800 648.878 28.5005 39.2053 28.5005 510.364 25.6816 40.5004 22.5146 -1138.88 GPRESSAVG: 3666800 634.549 16.7517 39.9052 33.6804 516.186 35.2912 41.7418 23.1303 -1128.08 ENERGY: 3666800 6361.3170 12165.9042 5050.7541 238.0196 -113450.2220 1106.8006 2.5713 0.0000 35271.0484 -53253.8067 309.0230 -88524.8551 -53064.1108 307.9704 -11391.6264 461.0277 454749.2861 6.7879 7.5531 SMD 3666900 -17.4297 -10.7212 -30.4635 0 0 -57.4968 PRESSURE: 3666900 -11220.1 -188.22 -20.8877 -188.22 -11764.3 186.161 -20.0858 180.229 -13309.9 GPRESSURE: 3666900 832.976 -69.3713 -12.1926 -128.696 256.28 -106.29 193.054 -149.87 -1159.3 PRESSAVG: 3666900 657.758 43.3166 70.3035 43.3166 489.338 -43.5491 66.4191 -48.3685 -1094.25 GPRESSAVG: 3666900 668.566 58.171 70.507 35.8479 497.984 -48.0007 68.9833 -58.4812 -1100.81 ENERGY: 3666900 6370.3302 12217.6286 4985.2559 240.4104 -113492.2662 1149.8629 2.8030 0.0000 35331.3560 -53194.6192 309.5514 -88525.9752 -53002.6549 308.5745 -12098.0995 -23.3493 454275.4611 17.6164 21.9141 SMD 3667000 -16.9833 -10.5701 -30.5361 0 0 -52.517 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3667000 -11430.5 -487.022 -63.6667 -487.022 -11554.2 -225.543 -43.5492 -227.293 -13043.1 GPRESSURE: 3667000 973.102 -126.693 -20.7596 -96.7967 661.683 -254.41 -75.1556 -200.379 -687.423 PRESSAVG: 3667000 703.008 -109.793 53.0777 -109.793 510.739 -58.947 65.4871 -64.34 -1106.3 GPRESSAVG: 3667000 713.25 -113.864 49.2696 -96.3372 502.5 -48.9612 62.8835 -54.1418 -1105.88 TIMING: 3667000 CPU: 85351.8, 0.0232944/step Wall: 85351.8, 0.0232944/step, 15.0961 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3667000 6261.9990 12091.4438 5075.6241 256.4766 -113591.9706 1372.5984 3.7828 0.0000 35264.8615 -53265.1844 308.9688 -88530.0459 -53078.0041 309.2266 -12009.2368 315.7872 455189.6238 35.8151 36.6230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3667000 WRITING COORDINATES TO DCD FILE AT STEP 3667000 WRITING COORDINATES TO RESTART FILE AT STEP 3667000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3667000 FINISHED WRITING RESTART VELOCITIES SMD 3667100 -16.3008 -10.6009 -30.3851 0 0 -63.0784 PRESSURE: 3667100 -12067 35.0092 97.3448 35.0092 -12269.8 -200.836 111.416 -194.246 -13874.8 GPRESSURE: 3667100 184.117 36.0708 133.204 -2.66624 148.176 -80.4542 31.219 -240.855 -1751.69 PRESSAVG: 3667100 677.247 8.88946 17.1463 8.88946 430.5 -224.166 30.1396 -220.393 -1060.68 GPRESSAVG: 3667100 674.249 13.6363 20.1943 -3.06381 427.237 -229.502 17.5496 -225.912 -1060.85 ENERGY: 3667100 6382.1253 12153.3944 5020.6361 245.1387 -112950.4457 829.4044 2.9416 0.0000 35039.5342 -53277.2709 306.9946 -88316.8051 -53090.6591 308.7408 -12737.1942 -473.1311 456565.4080 15.6891 13.5464 SMD 3667200 -16.2459 -10.3338 -30.5394 0 0 -52.4309 PRESSURE: 3667200 -11611 -183.978 66.7702 -183.978 -11741 141.034 72.2175 143.554 -13770.2 GPRESSURE: 3667200 825.068 -109.96 184.316 98.3787 551.842 216.815 105.996 -6.12837 -1570.34 PRESSAVG: 3667200 611.662 8.65466 29.4065 8.65466 476.13 -31.8308 36.5092 -29.8526 -1021.4 GPRESSAVG: 3667200 609.132 4.90095 26.9944 10.8418 480.59 -34.0721 48.9889 -29.9298 -1028.32 ENERGY: 3667200 6349.9449 12316.6357 5018.6211 261.6998 -113524.5520 1291.4994 2.5539 0.0000 35025.9906 -53257.6064 306.8759 -88283.5970 -53070.1074 308.5540 -12374.0524 -64.4756 456044.3869 22.1307 20.4689 SMD 3667300 -16.0867 -10.0775 -30.3528 0 0 -65.4609 PRESSURE: 3667300 -11485.5 -56.4775 131.596 -56.4775 -11199.7 -145.997 136.138 -157.817 -13367.5 GPRESSURE: 3667300 962.792 -70.2071 14.5559 -106.349 867.689 -100.271 -0.925418 -270.813 -1106.31 PRESSAVG: 3667300 600.828 23.8824 86.03 23.8824 534.014 -132.412 89.7498 -135.672 -1131.68 GPRESSAVG: 3667300 598.472 19.7942 93.198 11.7755 531.887 -129.513 89.8769 -133.026 -1127.96 ENERGY: 3667300 6401.4693 12169.7837 5071.1167 245.3172 -113275.4461 1101.2920 2.4570 0.0000 35156.3846 -53127.6258 308.0184 -88284.0103 -52946.8456 307.8106 -12017.5657 241.3893 455835.0358 1.0540 0.8002 SMD 3667400 -16.2697 -10.1342 -30.6042 0 0 -48.069 PRESSURE: 3667400 -11814.6 -138.329 129.195 -138.329 -11881.6 136.479 131.288 131.134 -13826.3 GPRESSURE: 3667400 437.222 36.1291 231.507 16.1067 56.2286 -87.3894 143.33 -159.035 -1641.9 PRESSAVG: 3667400 744.041 13.9345 24.0903 13.9345 465.749 -134.475 29.5531 -142.164 -1193.14 GPRESSAVG: 3667400 742.022 23.5559 19.5964 13.873 466.824 -131.837 24.1537 -148.301 -1193.56 ENERGY: 3667400 6487.9705 12233.6450 4996.5328 253.4295 -113395.2077 1177.4248 2.0198 0.0000 35150.0127 -53094.1727 307.9626 -88244.1854 -52906.8956 308.5312 -12507.4941 -382.8159 456438.3534 5.5502 5.0938 SMD 3667500 -16.0513 -10.1835 -30.5274 0 0 -53.4712 PRESSURE: 3667500 -11273.1 -11.7713 208.113 -11.7713 -11689.6 114.807 201.423 104.778 -13614.3 GPRESSURE: 3667500 610.226 -66.9915 205.517 247.841 423.209 76.0472 -2.23022 -61.7855 -1630.69 PRESSAVG: 3667500 732.341 15.7091 109.617 15.7091 341.555 -151.617 103.141 -157.784 -1133.67 GPRESSAVG: 3667500 736.329 19.2417 107.261 25.8001 341.258 -156.983 104.339 -148.729 -1133.09 ENERGY: 3667500 6504.0148 12102.5548 5023.2669 242.8036 -113224.3178 1129.6708 2.2896 0.0000 35157.5795 -53062.1378 308.0288 -88219.7173 -52882.9406 308.5030 -12192.3200 -199.0858 456608.4067 -19.9242 -18.5004 SMD 3667600 -15.7445 -10.0176 -30.6401 0 0 -45.7108 PRESSURE: 3667600 -10284.9 -104.947 123.098 -104.947 -11436.2 -141.153 117.7 -166.931 -13253.9 GPRESSURE: 3667600 1352.25 13.4666 -21.2712 -148.132 698.468 -94.1207 206.662 -158.139 -913.329 PRESSAVG: 3667600 822.846 9.34865 56.7351 9.34865 386.662 -86.0595 53.5231 -104.799 -1145.2 GPRESSAVG: 3667600 819.155 8.7653 64.9813 5.06811 393.921 -77.2679 52.2384 -117.021 -1146.19 ENERGY: 3667600 6467.3131 12198.2846 5048.0656 254.4806 -113649.0349 1320.0615 4.0236 0.0000 35284.7288 -53072.0771 309.1428 -88356.8059 -52890.4135 308.8504 -11658.3666 379.1305 456313.4654 21.4372 22.2949 SMD 3667700 -15.7246 -9.95108 -30.274 0 0 -71.2194 PRESSURE: 3667700 -11711.1 -20.3648 137.496 -20.3648 -12453.4 -295.658 133.493 -316.39 -13443.4 GPRESSURE: 3667700 427.709 -61.8622 132.058 -49.1974 -282.05 -184.588 174.339 -226.864 -1230.13 PRESSAVG: 3667700 793.084 30.5204 92.8966 30.5204 361.953 -17.5784 88.5068 -38.828 -1172.12 GPRESSAVG: 3667700 795.604 32.3008 88.6207 24.9796 349.595 -35.5446 88.455 -19.4186 -1163.55 ENERGY: 3667700 6379.2236 12166.4921 5036.5917 238.6129 -113543.3939 1336.6833 2.5055 0.0000 35331.1727 -53052.1120 309.5498 -88383.2847 -52865.6859 308.9948 -12535.9968 -361.4906 457576.7324 -5.6947 -6.1165 SMD 3667800 -15.9016 -10.033 -30.1877 0 0 -77.2824 PRESSURE: 3667800 -10965 44.4975 576.473 44.4975 -11832 -63.839 578.065 -79.5865 -13513.8 GPRESSURE: 3667800 1166.24 -14.5411 368.257 -43.069 330.647 168.355 305.983 -232.37 -1234.6 PRESSAVG: 3667800 773.601 -31.6144 66.4189 -31.6144 385.783 -107.321 66.0584 -125.496 -1234.7 GPRESSAVG: 3667800 779.165 -37.0886 63.7155 -32.3452 392.057 -99.2725 68.9273 -140.451 -1236.86 ENERGY: 3667800 6401.5777 12195.0594 5031.3001 235.5763 -113248.7807 1187.1984 3.0325 0.0000 35078.5528 -53116.4835 307.3365 -88195.0363 -52931.6358 308.4209 -12103.5959 87.4289 457031.1111 -25.1062 -21.8792 SMD 3667900 -16.1001 -9.96673 -30.4192 0 0 -61.2651 PRESSURE: 3667900 -11270.8 6.82318 235.342 6.82318 -11909.1 -269.408 230.652 -296.449 -13190.9 GPRESSURE: 3667900 952.616 53.385 66.0875 32.2976 261.335 -72.6196 283.08 -338.636 -952.155 PRESSAVG: 3667900 831.239 -123.281 58.104 -123.281 269.169 -160.23 55.8649 -178.79 -1152.19 GPRESSAVG: 3667900 827.691 -118.135 62.135 -105.095 274.357 -151.1 53.7862 -192.916 -1155.21 ENERGY: 3667900 6366.0299 12167.2923 5035.3730 244.0030 -113561.0115 1281.0387 4.1240 0.0000 35356.4318 -53106.7188 309.7711 -88463.1506 -52921.0034 308.7496 -12123.5817 87.2655 455445.4977 -17.2610 -17.7212 SMD 3668000 -16.0029 -10.2679 -30.1766 0 0 -78.1905 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3668000 -11595.6 -205.42 -189.717 -205.42 -11787.4 -286.119 -191.537 -304.028 -14029.4 GPRESSURE: 3668000 509.484 -62.1056 -94.9363 -17.13 330.94 -264.996 7.39499 -182.277 -1631.47 PRESSAVG: 3668000 883.626 -59.4151 -11.9321 -59.4151 488.851 -224.477 -17.402 -246.295 -1337.36 GPRESSAVG: 3668000 884.48 -58.1509 -8.51203 -65.8659 485.611 -220.656 -14.8485 -234.253 -1335.56 TIMING: 3668000 CPU: 85374.9, 0.0231329/step Wall: 85374.9, 0.0231329/step, 14.985 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3668000 6360.2682 12246.2060 5061.6853 262.1017 -113079.1961 1075.1984 3.5683 0.0000 35056.1562 -53014.0120 307.1402 -88070.1682 -52828.3682 308.0126 -12470.7802 -263.6835 455617.1244 11.7073 11.5102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3668000 WRITING COORDINATES TO DCD FILE AT STEP 3668000 WRITING COORDINATES TO RESTART FILE AT STEP 3668000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3668000 FINISHED WRITING RESTART VELOCITIES SMD 3668100 -15.988 -10.3893 -30.6083 0 0 -48.2655 PRESSURE: 3668100 -11159.3 -273.384 -275.745 -273.384 -12070.5 -154.466 -267.226 -172.809 -13614 GPRESSURE: 3668100 1097.44 -265.577 -202.893 -277.39 343.632 -188.254 -133.688 -322.045 -1217.61 PRESSAVG: 3668100 922.251 -9.44946 127.679 -9.44946 278.397 -68.9868 130.623 -90.0199 -1171.03 GPRESSAVG: 3668100 918.316 -19.2955 122.843 -6.32709 277.997 -77.2806 133.224 -80.7416 -1170.23 ENERGY: 3668100 6393.2079 12268.8306 5037.4036 234.0732 -113237.1409 1152.2697 3.8688 0.0000 35123.0512 -53024.4357 307.7263 -88147.4869 -52835.3629 308.6176 -12281.2383 74.4874 456650.5491 9.8713 8.6933 SMD 3668200 -15.5027 -10.3429 -31.2232 0 0 -5.61631 PRESSURE: 3668200 -11608.6 -448.468 43.2571 -448.468 -12259.3 -236.653 41.1859 -250.862 -13684.7 GPRESSURE: 3668200 697.178 -220.656 200.104 -41.1015 132.614 -199.422 65.1674 -96.022 -1443.86 PRESSAVG: 3668200 778.272 -30.9801 75.5059 -30.9801 212.97 -121.614 77.1224 -136.593 -1109.68 GPRESSAVG: 3668200 780.639 -29.088 75.2435 -35.3513 208.794 -113.642 67.8967 -148.947 -1111.74 ENERGY: 3668200 6430.9342 12182.2388 5000.6846 252.2104 -113119.7970 1189.5978 5.0228 0.0000 35039.4490 -53019.6594 306.9939 -88059.1084 -52838.1348 308.4044 -12517.5127 -204.6892 456942.3283 -39.4777 -40.7702 LDB: ============= START OF LOAD BALANCING ============== 85424 LDB: ============== END OF LOAD BALANCING =============== 85424 SMD 3668300 -15.8066 -10.1571 -31.3002 0 0 -0.330651 PRESSURE: 3668300 -11239.3 -247.48 -346.349 -247.48 -11649.4 88.8609 -361.67 70.2901 -13510 GPRESSURE: 3668300 977.648 -35.2994 -77.2559 -47.9427 525.521 -114.1 -32.3792 126.363 -1136.32 PRESSAVG: 3668300 879.164 -55.2133 82.2311 -55.2133 306.787 32.8651 71.4565 14.0074 -1169.36 GPRESSAVG: 3668300 876.27 -58.6208 85.1418 -49.0185 306.655 28.0015 74.1117 21.9223 -1174.22 ENERGY: 3668300 6441.8619 12107.6450 5070.0298 257.7543 -113311.5010 1175.0905 5.2479 0.0000 35101.9019 -53151.9697 307.5410 -88253.8715 -52960.6798 307.7608 -12132.8920 122.2828 455336.5500 5.5298 2.9026 LDB: ============= START OF LOAD BALANCING ============== 85426.3 LDB: TIME 85426.3 LOAD: AVG 1.54669 MAX 1.58763 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26413 LDB: TIME 85426.3 LOAD: AVG 1.54669 MAX 1.58763 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26413 LDB: ============== END OF LOAD BALANCING =============== 85426.3 SMD 3668400 -15.6413 -10.1797 -31.2456 0 0 -4.19444 PRESSURE: 3668400 -10891.3 -692.626 -10.8173 -692.626 -11637.6 -70.0398 -13.4724 -84.7812 -13318.9 GPRESSURE: 3668400 955.04 -397.954 -44.6031 -471.685 500.88 -59.5705 -81.7509 -158.331 -1231.95 PRESSAVG: 3668400 949.795 -85.5821 0.584358 -85.5821 325.568 79.6325 -9.50879 65.6822 -1234 GPRESSAVG: 3668400 945.895 -79.9923 -4.43571 -87.1144 328.951 80.4668 -12.6016 65.3339 -1234.19 ENERGY: 3668400 6517.1328 12144.2454 4977.4594 237.6434 -113215.7556 1094.5037 4.1842 0.0000 35097.5847 -53143.0020 307.5032 -88240.5867 -52954.7507 308.0136 -11949.2760 74.6569 455731.4325 13.7862 13.5512 SMD 3668500 -15.9674 -10.547 -31.1182 0 0 -13.1166 PRESSURE: 3668500 -10999.5 -189.825 302.486 -189.825 -11606.2 -201.39 300.547 -209.899 -13104.3 GPRESSURE: 3668500 774.741 -160.654 268.722 -146.938 469.683 -151.019 332.899 -16.3318 -1197.04 PRESSAVG: 3668500 866.169 -63.8315 -1.21523 -63.8315 362.552 -46.0186 -0.797116 -57.7682 -1235.72 GPRESSAVG: 3668500 867.15 -76.1968 -0.404089 -68.531 361.441 -49.9011 5.34131 -55.528 -1232.15 ENERGY: 3668500 6392.3557 12173.0898 5070.8614 257.3510 -113335.4838 1154.7828 2.9409 0.0000 35106.9325 -53177.1698 307.5851 -88284.1023 -52984.2516 308.1888 -11903.3264 15.7941 456098.2271 -2.3332 -1.1874 SMD 3668600 -16.1681 -10.5601 -31.2517 0 0 -3.9109 PRESSURE: 3668600 -10919 -76.0804 -13.2731 -76.0804 -11681.9 186.679 -12.08 173.022 -13664.1 GPRESSURE: 3668600 979.053 191.338 26.1778 80.5728 316.188 56.7572 12.9967 170.243 -1577.36 PRESSAVG: 3668600 821.233 -122.3 -18.3147 -122.3 304.438 -14.2696 -21.7899 -24.0845 -1164.72 GPRESSAVG: 3668600 827.105 -113.763 -21.1047 -124.956 308.566 -15.2692 -25.4843 -24.1567 -1165.52 ENERGY: 3668600 6450.8297 12186.5266 5000.5838 261.1917 -113430.8492 1190.5490 3.2255 0.0000 35138.1643 -53199.7785 307.8587 -88337.9428 -53017.8519 308.5591 -12088.3360 -94.0388 455672.0988 -13.0165 -9.9488 SMD 3668700 -16.2132 -10.3939 -31.06 0 0 -17.2989 PRESSURE: 3668700 -11375.6 91.6775 130.655 91.6775 -11857.9 -323.303 133.397 -340.525 -13521.5 GPRESSURE: 3668700 756.863 148.278 62.4787 9.90032 639.325 -376.443 237.019 -347.008 -1434.9 PRESSAVG: 3668700 866.956 -14.3768 -78.5835 -14.3768 288.25 -46.8412 -78.7822 -63.877 -1302.37 GPRESSAVG: 3668700 869.193 -13.0848 -79.2362 -15.873 290.285 -51.75 -84.2062 -53.4044 -1296.5 ENERGY: 3668700 6425.7727 12195.9324 5024.9106 238.6757 -113584.2072 1229.1182 3.7299 0.0000 35297.0842 -53168.9834 309.2511 -88466.0676 -52982.4815 308.7935 -12251.6359 -12.9037 455251.0562 -49.0534 -45.6746 SMD 3668800 -16.8805 -10.7041 -30.8052 0 0 -35.0715 PRESSURE: 3668800 -11473.5 94.5329 -335.447 94.5329 -11987.3 260.019 -328.228 232.556 -13801.6 GPRESSURE: 3668800 867.232 51.7373 -199.326 146.379 524.148 483.641 -53.3103 105.818 -1540.1 PRESSAVG: 3668800 853.927 -12.3118 -58.2297 -12.3118 372.339 -82.2034 -52.0365 -103.013 -1231.8 GPRESSAVG: 3668800 858.949 -18.2067 -57.7068 -8.39779 366.704 -72.6313 -47.2648 -115.014 -1225.96 ENERGY: 3668800 6438.3483 12130.3750 5045.0979 243.7625 -113728.2606 1462.7797 4.0636 0.0000 35167.3626 -53236.4709 308.1146 -88403.8335 -53049.1890 308.9006 -12420.7870 -49.5738 455649.3627 -1.8458 -0.1007 SMD 3668900 -17.0685 -10.5188 -30.4847 0 0 -57.4119 PRESSURE: 3668900 -11819.9 -49.3538 -19.3382 -49.3538 -12553.1 157.664 -34.3738 136.344 -13490.8 GPRESSURE: 3668900 641.571 46.8645 2.98334 91.7669 210.312 160.018 -59.2607 45.842 -1219.79 PRESSAVG: 3668900 884.755 53.5955 -91.8513 53.5955 261.506 20.2648 -91.324 -2.02523 -1054.27 GPRESSAVG: 3668900 881.034 55.1425 -90.0775 66.7437 268.89 22.8676 -87.5729 -11.1782 -1064.09 ENERGY: 3668900 6413.8767 12246.3541 5052.1994 244.7033 -113645.9816 1325.8683 3.2464 0.0000 35118.0003 -53241.7332 307.6821 -88359.7335 -53056.7673 308.6071 -12621.2898 -122.6353 455109.1668 30.6625 28.6115 SMD 3669000 -17.0635 -10.6779 -30.4885 0 0 -57.2146 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3669000 -10910.6 198.001 128.551 198.001 -12074.6 -30.325 105.531 -57.8514 -12716.7 GPRESSURE: 3669000 1260.05 162.484 31.481 291.349 755.075 -16.7687 -159.137 103.063 -573.65 PRESSAVG: 3669000 803.683 79.4444 8.95837 79.4444 211.129 6.67328 -11.5113 -15.5401 -984.081 GPRESSAVG: 3669000 802.785 78.6338 4.35513 60.9441 205.625 1.14932 -16.722 -4.47143 -994.724 TIMING: 3669000 CPU: 85398.2, 0.0232496/step Wall: 85398.2, 0.0232496/step, 15.0541 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3669000 6395.7220 12231.8089 5088.4372 266.4325 -113796.2905 1425.2916 4.4661 0.0000 35125.1158 -53259.0164 307.7444 -88384.1322 -53079.8695 308.2229 -11900.6485 480.4919 455085.0916 10.2437 4.5623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3669000 WRITING COORDINATES TO DCD FILE AT STEP 3669000 WRITING COORDINATES TO RESTART FILE AT STEP 3669000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3669000 FINISHED WRITING RESTART VELOCITIES SMD 3669100 -16.3789 -10.5293 -30.4052 0 0 -63.072 PRESSURE: 3669100 -11785.6 142.849 -60.3526 142.849 -11696.6 103.784 -73.4721 63.1273 -13047.7 GPRESSURE: 3669100 414.137 67.1281 -21.9279 279.352 356.594 -65.0733 -66.1919 33.4527 -1309.98 PRESSAVG: 3669100 704.319 172.657 -62.1737 172.657 281.035 -82.5633 -85.927 -117.508 -1047.34 GPRESSAVG: 3669100 704.343 175.912 -56.6862 171.665 278.36 -87.801 -79.1926 -130.691 -1055.24 ENERGY: 3669100 6396.0490 12138.9356 5047.8554 261.3614 -113296.0040 1097.9334 5.7771 0.0000 35110.6457 -53237.4465 307.6176 -88348.0922 -53052.8871 309.2722 -12176.6326 -179.7491 457160.5113 -20.6614 -24.1799 SMD 3669200 -16.3408 -10.1976 -30.6869 0 0 -43.5723 PRESSURE: 3669200 -12204 121.933 -250.198 121.933 -12389.6 -128.106 -256.272 -164.835 -13409.2 GPRESSURE: 3669200 102.763 288.503 -202.322 130.626 45.416 -99.3924 -311.615 -102.993 -1402.08 PRESSAVG: 3669200 754.682 116.949 -131.417 116.949 243.042 -100.526 -143.691 -137.984 -996.048 GPRESSAVG: 3669200 758.208 115.661 -127.07 113.21 241.831 -105.833 -151.885 -123.032 -983.566 ENERGY: 3669200 6345.8990 12353.9827 5071.8614 233.6843 -113563.0619 1247.6311 4.6182 0.0000 35051.8345 -53253.5505 307.1024 -88305.3851 -53062.1726 307.8927 -12667.6332 -417.9662 456663.6110 0.5584 5.4909 SMD 3669300 -16.0773 -10.0326 -30.6392 0 0 -46.9529 PRESSURE: 3669300 -11381.7 100.338 141.497 100.338 -12277.3 246.09 135.903 212.133 -13093.7 GPRESSURE: 3669300 965.868 169.99 -2.9928 83.1115 437.27 64.7479 22.158 -127.439 -1010.14 PRESSAVG: 3669300 762.178 5.33536 -27.11 5.33536 223.7 -113.706 -30.9209 -149.191 -1040.8 GPRESSAVG: 3669300 753.133 0.536584 -36.4504 5.75312 233.412 -97.586 -23.2966 -155.844 -1035.01 ENERGY: 3669300 6325.3560 12299.8466 5055.4706 252.3898 -113740.7555 1362.7005 3.1988 0.0000 35148.1631 -53293.6299 307.9463 -88441.7930 -53105.9321 308.1953 -12250.8718 130.9978 456155.9416 -18.3079 -16.1550 SMD 3669400 -16.5108 -10.4166 -30.5002 0 0 -56.6788 PRESSURE: 3669400 -11261.7 130.896 46.7997 130.896 -11686.8 400.428 34.9352 372.514 -12559.7 GPRESSURE: 3669400 751.564 214.775 45.836 186.771 583.733 -67.9343 -19.4742 -52.1336 -857.748 PRESSAVG: 3669400 821.378 53.3134 56.7255 53.3134 316.424 -112.762 47.0507 -141.423 -1127.47 GPRESSAVG: 3669400 823.499 45.6013 73.5425 71.5419 305.769 -119.815 38.2432 -138.622 -1131.68 ENERGY: 3669400 6417.9204 12068.9118 5100.2928 265.5355 -113642.5275 1376.0871 2.6794 0.0000 35089.1865 -53321.9140 307.4296 -88411.1005 -53134.4504 308.3932 -11836.0526 159.1830 455977.7976 3.4430 -0.8056 SMD 3669500 -16.6425 -10.4184 -30.5419 0 0 -53.8547 PRESSURE: 3669500 -10850.9 221.226 -623.367 221.226 -11762.5 95.2237 -631.894 55.3892 -12846.5 GPRESSURE: 3669500 1240.77 38.0028 -143.905 70.3102 483.96 -122.983 -371.067 -18.9125 -889.813 PRESSAVG: 3669500 760.066 9.58362 -71.3065 9.58362 234.991 -87.3108 -74.1359 -121.172 -1081.38 GPRESSAVG: 3669500 766.702 22.1539 -70.0758 -4.6213 240.722 -81.9648 -68.9424 -124.395 -1083.67 ENERGY: 3669500 6406.3223 12261.2894 5072.2210 242.2242 -113882.6835 1420.2182 3.7380 0.0000 35051.3109 -53425.3595 307.0978 -88476.6704 -53240.6735 307.6600 -11819.9824 278.3056 455187.5377 -28.7744 -25.4144 SMD 3669600 -16.2605 -10.6106 -31.3591 0 -0 2.85542 PRESSURE: 3669600 -10930.5 -417.321 124.083 -417.321 -12123.2 -303.332 114.015 -345.779 -12955.7 GPRESSURE: 3669600 1132.16 -193.437 63.5314 -103.26 602.2 -176.799 216.835 -343.581 -966.532 PRESSAVG: 3669600 859.992 34.9145 -39.893 34.9145 349.195 -119.996 -50.7454 -162.656 -1120.04 GPRESSAVG: 3669600 862.015 42.5237 -50.3878 28.2089 352.525 -128.103 -56.9996 -152.458 -1114.77 ENERGY: 3669600 6314.7475 12273.4250 5038.0127 242.2165 -114116.1380 1538.4573 5.0059 0.0000 35168.3764 -53535.8965 308.1234 -88704.2730 -53346.3612 308.2634 -12003.1009 255.9440 454359.1959 29.7164 33.2566 SMD 3669700 -16.3277 -11.3925 -31.5057 0 -0 12.9716 PRESSURE: 3669700 -11016 120.133 -118.63 120.133 -12314.1 -543.062 -130.69 -569.977 -12697.3 GPRESSURE: 3669700 1035.2 166.472 -99.6186 199.172 312.449 -374.327 -133.523 -310.325 -618.511 PRESSAVG: 3669700 784.248 15.0466 -2.35629 15.0466 341.498 -207.403 -16.2589 -244.439 -1103.97 GPRESSAVG: 3669700 776.156 0.242135 -3.13613 25.996 340.886 -202.77 -7.74969 -251.786 -1108.02 ENERGY: 3669700 6232.6400 12286.3405 5039.2752 231.0265 -113883.8008 1369.7749 3.9870 0.0000 35220.4160 -53500.3406 308.5794 -88720.7566 -53309.8021 307.8459 -12009.1485 243.0465 454320.2276 7.2577 3.0082 SMD 3669800 -16.6136 -11.6421 -31.418 0 -0 6.81229 PRESSURE: 3669800 -11840 287.719 -185.156 287.719 -12161.8 -126.855 -177.452 -139.702 -13517.1 GPRESSURE: 3669800 565.969 326.935 -70.4314 -4.6724 380.22 -99.8407 -101.242 135.79 -1167.14 PRESSAVG: 3669800 822.569 -45.0283 0.264785 -45.0283 384.858 -135.389 -4.6673 -155.82 -1116.9 GPRESSAVG: 3669800 828.217 -36.8154 -2.54123 -51.3111 381.708 -136.265 -10.6375 -144.886 -1117.05 ENERGY: 3669800 6323.0199 12210.2881 5025.2771 261.3643 -113866.1209 1192.6710 5.4111 0.0000 35292.8530 -53555.2363 309.2140 -88848.0893 -53364.1444 308.1865 -12506.3363 -73.6509 454251.1051 30.1759 30.9598 SMD 3669900 -16.6873 -10.7557 -31.2458 0 0 -5.22782 PRESSURE: 3669900 -11239.9 79.9326 347.918 79.9326 -12493.8 -38.9947 365.839 -52.4626 -12781 GPRESSURE: 3669900 755.016 20.8035 207.679 4.66934 72.9797 69.9383 252.19 19.2723 -737.139 PRESSAVG: 3669900 695.693 9.81678 1.61427 9.81678 383.894 -7.30953 15.7901 -19.3579 -1038.24 GPRESSAVG: 3669900 698.002 8.58578 4.43294 17.0513 368.302 0.493513 20.9504 -27.2044 -1031.28 ENERGY: 3669900 6310.8557 12266.4191 5070.7265 240.1479 -113448.6875 1025.0281 3.3064 0.0000 35000.1878 -53532.0160 306.6499 -88532.2038 -53353.0948 308.0238 -12171.5751 30.2856 454800.0604 13.7819 11.6760 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3670000 -16.6387 -10.7637 -30.5237 0 0 -55.4665 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3670000 -11274 -113.804 147.249 -113.804 -12198.1 -125.859 152.933 -139.983 -13236.5 GPRESSURE: 3670000 674.934 -121.858 169.099 -285.533 359.607 -185.03 21.3361 -145.738 -857.127 PRESSAVG: 3670000 766.011 -71.7707 97.8154 -71.7707 313.431 -77.0755 111.94 -91.8188 -1063.41 GPRESSAVG: 3670000 761.235 -76.4928 95.4448 -76.6151 322.902 -86.0207 110.421 -87.3512 -1064.16 TIMING: 3670000 CPU: 85421.3, 0.0231598/step Wall: 85421.3, 0.0231598/step, 14.9896 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670000 6317.5293 12246.0110 4978.6465 241.7037 -113880.1957 1365.3052 3.2198 0.0000 35228.8934 -53498.8868 308.6537 -88727.7802 -53306.7195 307.8467 -12236.2294 59.1380 454224.4452 5.3452 6.6584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3670000 WRITING COORDINATES TO DCD FILE AT STEP 3670000 WRITING COORDINATES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART VELOCITIES SMD 3670100 -17.3588 -10.8276 -30.5357 0 0 -54.6991 PRESSURE: 3670100 -11312.1 56.7445 71.7508 56.7445 -12105.8 -71.5966 74.5878 -86.415 -12807.9 GPRESSURE: 3670100 1066.57 -114.079 -65.2435 -21.2978 323.939 -209.499 13.6382 -209.09 -461.366 PRESSAVG: 3670100 687.649 48.0218 -10.4592 48.0218 354.754 -164.474 -7.22643 -177.041 -1017.58 GPRESSAVG: 3670100 693.589 58.9776 -6.54438 42.0098 356.711 -162.737 -1.24878 -186.717 -1028.09 ENERGY: 3670100 6355.9629 12185.1959 5059.6291 241.8071 -113943.7834 1453.2131 2.8235 0.0000 35105.1666 -53539.9852 307.5696 -88645.1518 -53363.3776 307.7149 -12075.2738 309.7141 454045.5947 8.2728 7.4027 SMD 3670200 -17.483 -11.0333 -30.4485 0 0 -60.8285 PRESSURE: 3670200 -11752.8 -36.7381 -134.475 -36.7381 -11682.1 -37.1708 -132.925 -53.2591 -12719.5 GPRESSURE: 3670200 590.34 -206.335 -228.448 -336.875 163.357 -98.0345 -312.931 -31.9935 -544.412 PRESSAVG: 3670200 727.999 -28.0807 0.360161 -28.0807 423.225 -36.279 3.0218 -49.2435 -1065.05 GPRESSAVG: 3670200 720.772 -31.131 -7.44267 -21.3761 419.938 -36.4381 -2.03987 -45.6563 -1056.73 ENERGY: 3670200 6305.0220 12255.7592 5063.4969 250.6356 -113735.0355 1133.6808 3.1541 0.0000 35114.1820 -53609.1049 307.6486 -88723.2869 -53421.1240 307.1169 -12051.4868 69.7617 454527.4534 28.7253 27.9936 SMD 3670300 -17.1705 -11.0297 -30.3167 0 0 -70.0527 PRESSURE: 3670300 -12005.3 -103.371 392.368 -103.371 -12283.6 -402.533 390.146 -426.885 -13591.9 GPRESSURE: 3670300 496.386 -77.8153 354.296 -128.561 -166.838 -237.322 371.977 -199.435 -1465.62 PRESSAVG: 3670300 691.582 -25.082 27.445 -25.082 371.537 -69.9409 27.6503 -90.3815 -1071.78 GPRESSAVG: 3670300 698.734 -29.1519 37.485 -31.2175 369.534 -69.0111 35.4442 -83.7156 -1070.01 ENERGY: 3670300 6373.6073 12217.5399 5038.4758 248.7380 -113379.5037 974.1739 2.9061 0.0000 35032.3356 -53491.7270 306.9315 -88524.0625 -53308.5533 307.3562 -12626.9167 -378.6902 455091.8606 -2.8874 -0.5826 SMD 3670400 -17.5304 -10.4963 -30.8714 0 0 -31.5862 PRESSURE: 3670400 -10825.2 -36.8289 -115.548 -36.8289 -11693.5 -373.222 -122.555 -397.318 -12811.7 GPRESSURE: 3670400 1283.83 32.9027 102.305 45.7016 482.079 -302.597 223.828 -264.234 -495.624 PRESSAVG: 3670400 844.76 -104.811 114.156 -104.811 362.483 -47.1067 105.461 -71.609 -1177.85 GPRESSAVG: 3670400 839.42 -105.942 112.896 -94.6828 366.138 -40.4039 102.275 -74.3402 -1170.15 ENERGY: 3670400 6404.1324 12283.8321 5078.4646 249.4454 -113696.1512 1277.9681 4.3628 0.0000 34908.5690 -53489.3769 305.8472 -88397.9459 -53311.8826 307.5807 -11776.8141 423.4288 454382.0236 9.7974 11.8023 SMD 3670500 -17.6082 -11.0005 -30.4361 0 0 -61.8972 PRESSURE: 3670500 -11638.4 208.874 -127.779 208.874 -12313.8 54.5082 -131.927 44.1581 -13423.8 GPRESSURE: 3670500 843.336 438.97 -83.0915 182.072 -40.9666 -5.96672 49.4494 -111.613 -1044.25 PRESSAVG: 3670500 895.262 27.4605 5.63867 27.4605 243.958 -229.935 5.81813 -244.913 -1217.92 GPRESSAVG: 3670500 894.261 36.96 0.280978 15.9302 255.702 -238.142 5.63461 -249.68 -1227.81 ENERGY: 3670500 6394.7512 12249.3471 5080.2557 228.1107 -113757.5086 1157.1054 4.0975 0.0000 35099.3114 -53544.5296 307.5183 -88643.8410 -53352.6118 307.7210 -12458.6548 -80.6284 455794.9363 -26.2322 -25.9486 SMD 3670600 -17.1091 -11.1441 -30.7418 0 0 -40.7305 PRESSURE: 3670600 -11068.1 163.154 -60.4243 163.154 -12225.9 -156.668 -64.3834 -159.071 -14055.3 GPRESSURE: 3670600 942.747 -33.6514 -248.545 127.035 41.3643 -155.938 -158.087 -239.079 -1227.19 PRESSAVG: 3670600 917.433 86.3513 -40.3297 86.3513 299.452 -75.7482 -50.1742 -81.7281 -1111.3 GPRESSAVG: 3670600 921.651 72.0493 -30.8058 95.2047 293.698 -83.4272 -53.7312 -91.1412 -1115.37 ENERGY: 3670600 6372.9972 12309.5877 5007.8879 258.7426 -113693.3025 1241.6740 1.6705 0.0000 35039.7566 -53460.9860 306.9966 -88500.7427 -53275.4545 307.6286 -12449.7626 -81.0259 455813.6263 35.1956 33.3267 SMD 3670700 -17.4205 -11.2929 -30.985 0 0 -23.8988 PRESSURE: 3670700 -11840.8 323.318 -8.8611 323.318 -11948.6 -277.941 -0.807581 -288.82 -13737.5 GPRESSURE: 3670700 646.673 199.374 37.8179 90.6601 159.612 -239.575 -38.1102 -114.883 -1120.73 PRESSAVG: 3670700 860.003 136.985 -83.8682 136.985 300.267 -100.835 -79.2287 -107.536 -1171.01 GPRESSAVG: 3670700 849.039 144.015 -84.5519 134.706 290.624 -88.7644 -80.3406 -93.9001 -1169.43 ENERGY: 3670700 6327.6439 12241.2949 5016.1152 236.8380 -113929.2045 1429.7909 2.1205 0.0000 35257.5689 -53417.8322 308.9049 -88675.4011 -53228.0995 308.1488 -12508.9831 -104.8160 455684.5992 -3.5786 -9.9237 SMD 3670800 -17.4438 -11.2146 -31.1567 0 0 -12.0414 PRESSURE: 3670800 -11337.7 -4.1427 -156.335 -4.1427 -12183.5 -0.766398 -150.72 -3.76631 -13642.4 GPRESSURE: 3670800 966.45 -221.411 8.09457 29.7992 72.0341 -105.903 -19.4628 -23.8056 -1769.43 PRESSAVG: 3670800 846.422 9.47558 -155.11 9.47558 330.85 -33.079 -146.829 -37.6085 -1316.53 GPRESSAVG: 3670800 843.609 13.8131 -161.893 -1.16233 337.493 -42.6735 -138.336 -39.7797 -1320.01 ENERGY: 3670800 6399.7295 12218.1938 5115.8365 258.7164 -113775.1788 1304.1456 1.4863 0.0000 35066.5789 -53410.4917 307.2316 -88477.0707 -53223.1145 307.6922 -12387.8667 -243.6489 455667.9572 -46.4195 -46.3042 SMD 3670900 -17.5264 -11.7672 -31.037 0 0 -20.4247 PRESSURE: 3670900 -11094.9 -134.569 104.163 -134.569 -11210.1 -252.738 103.446 -240.266 -13322.4 GPRESSURE: 3670900 913.201 -181.786 25.0299 -49.1306 747.283 -220.329 280.398 -162.26 -1337.8 PRESSAVG: 3670900 933.35 -19.5313 13.0685 -19.5313 403.137 -113.278 15.5872 -105.749 -1298.16 GPRESSAVG: 3670900 939.418 -24.4664 18.6863 -9.34791 409.857 -109.581 13.0445 -105.541 -1292.8 ENERGY: 3670900 6279.9507 12213.6201 5047.9178 230.8049 -113556.2521 1152.3388 1.2104 0.0000 35219.7458 -53410.6636 308.5735 -88630.4094 -53219.3343 307.7700 -11875.7942 107.5629 456059.3163 12.7751 18.8259 SMD 3671000 -17.69 -11.5175 -30.7489 0 0 -40.5152 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3671000 -10996 -199.324 -44.0765 -199.324 -11157 41.7513 -51.8877 51.8339 -13732.8 GPRESSURE: 3671000 956.761 -21.0706 57.2828 -196.295 804.065 126.295 -43.9297 79.1622 -1593.96 PRESSAVG: 3671000 728.81 -44.2866 16.3538 -44.2866 465.287 -52.3454 8.87652 -41.553 -1265.87 GPRESSAVG: 3671000 734.786 -40.1945 13.3167 -46.8392 452.779 -48.4382 0.0180091 -39.0262 -1257.79 TIMING: 3671000 CPU: 85444.6, 0.023206/step Wall: 85444.6, 0.023206/step, 15.013 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3671000 6374.1839 12341.0545 5016.0148 237.0040 -113496.5839 1208.2433 2.3925 0.0000 34872.2849 -53445.4061 305.5293 -88317.6910 -53268.1958 307.7593 -11961.9374 55.6206 455500.9413 -23.9239 -23.4097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3671000 WRITING COORDINATES TO DCD FILE AT STEP 3671000 WRITING COORDINATES TO RESTART FILE AT STEP 3671000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3671000 FINISHED WRITING RESTART VELOCITIES SMD 3671100 -17.7928 -11.8576 -30.5282 0 0 -55.9143 PRESSURE: 3671100 -11517.6 251.216 -298.647 251.216 -11676.7 -192.955 -289.343 -178.939 -13533.8 GPRESSURE: 3671100 661.681 112.673 -81.4383 79.3733 688.164 -156.886 -32.4561 -129.555 -1391.36 PRESSAVG: 3671100 760.698 -47.5057 -34.1834 -47.5057 496.308 6.99295 -32.7085 18.3565 -1279.81 GPRESSAVG: 3671100 756.022 -59.4878 -32.823 -37.1088 499.233 1.52934 -23.1126 22.7298 -1282.13 ENERGY: 3671100 6375.8730 12303.6450 5068.3858 245.9156 -113606.4411 1235.0151 2.4105 0.0000 34981.5270 -53393.6691 306.4864 -88375.1961 -53216.5484 307.1760 -12242.6989 -13.8375 455911.1983 -7.6001 -8.9589 SMD 3671200 -17.6594 -11.9378 -30.624 0 0 -49.3288 PRESSURE: 3671200 -11856.5 416.817 -360.049 416.817 -11861.5 -19.774 -353.06 -8.81557 -13496.7 GPRESSURE: 3671200 383.606 249.106 48.1155 296.804 408.771 -172.228 -160.628 -25.3375 -1291.78 PRESSAVG: 3671200 695.567 50.2384 -44.7839 50.2384 537.439 -79.9884 -33.6004 -69.6176 -1212.56 GPRESSAVG: 3671200 704.35 53.6618 -48.0367 39.549 545.924 -75.114 -31.3363 -74.8811 -1214.47 ENERGY: 3671200 6313.7326 12251.7706 5075.9496 231.7043 -113472.3301 1122.0432 3.4550 0.0000 35192.4286 -53281.2463 308.3342 -88473.6749 -53095.9672 307.6104 -12404.8948 -166.4681 456738.9249 6.8136 11.9347 SMD 3671300 -17.8094 -12.1802 -30.7146 0 0 -43.105 PRESSURE: 3671300 -11380.8 -192.389 -473.385 -192.389 -11977 357.592 -470.092 364.808 -13383.8 GPRESSURE: 3671300 1082.77 161.485 -249.141 55.0148 796.812 116.547 -217.99 243.591 -742.578 PRESSAVG: 3671300 631.794 -41.2159 -100.235 -41.2159 545.971 -95.4583 -94.1927 -85.1393 -1260.04 GPRESSAVG: 3671300 636.778 -38.6704 -94.0223 -30.1776 535.51 -101.877 -92.4467 -96.4591 -1264.81 ENERGY: 3671300 6369.0923 12405.7285 5052.6631 251.9087 -113731.8560 1296.8323 2.3724 0.0000 35066.2642 -53286.9945 307.2288 -88353.2587 -53114.2076 308.0730 -12247.1871 378.9998 455567.1985 -27.4256 -30.8420 SMD 3671400 -17.6178 -12.3907 -30.8325 0 0 -34.9814 PRESSURE: 3671400 -12227 96.2607 -67.4771 96.2607 -12117.2 -339.125 -64.9628 -329.768 -13608.9 GPRESSURE: 3671400 210.741 233.543 37.5307 96.3612 375.328 -280.788 216.626 -274.55 -1325.58 PRESSAVG: 3671400 699.129 26.1139 13.1018 26.1139 513.703 -91.9415 14.9056 -80.7689 -1185.77 GPRESSAVG: 3671400 694.897 39.286 13.4805 21.0326 515.341 -88.3974 7.03023 -69.7743 -1191.74 ENERGY: 3671400 6421.2589 12400.9963 5054.7618 246.8230 -113697.7282 1228.5572 2.0819 0.0000 35048.3624 -53294.8867 307.0720 -88343.2491 -53113.9975 309.0862 -12650.9996 -246.5044 455788.7763 9.0211 6.1660 SMD 3671500 -17.2877 -11.9478 -31.0665 0 0 -18.7969 PRESSURE: 3671500 -11846.3 -62.911 -500.418 -62.911 -11598.9 -85.9988 -487.355 -73.8207 -12815.6 GPRESSURE: 3671500 443.242 -44.2508 -136.319 43.4898 547.272 -190.446 -257.559 -99.4322 -882.818 PRESSAVG: 3671500 579.893 -25.2035 -148.217 -25.2035 621.063 -126.634 -136.213 -115.496 -1251.96 GPRESSAVG: 3671500 576.29 -28.6628 -150.98 -17.7172 617.381 -124.336 -128.618 -116.014 -1246.67 ENERGY: 3671500 6417.7782 12383.2352 5016.6165 252.9909 -113523.9299 1158.5047 2.1505 0.0000 35042.9994 -53249.6546 307.0250 -88292.6540 -53064.1276 308.3792 -12086.9198 35.8988 456493.8973 -17.0009 -17.6663 SMD 3671600 -16.8901 -11.6535 -31.0201 0 0 -22.0888 PRESSURE: 3671600 -11717.2 -25.103 -139.526 -25.103 -11517 -78.0643 -136.198 -69.4747 -12855.9 GPRESSURE: 3671600 709.186 55.4268 -9.79711 38.2854 459.681 218.516 122.634 119.829 -690.692 PRESSAVG: 3671600 595.095 -62.9551 -31.0276 -62.9551 486.313 -177.093 -22.8496 -166.906 -1084.03 GPRESSAVG: 3671600 597.997 -71.2348 -38.3323 -56.6655 493.28 -176.538 -32.7569 -163.695 -1083.79 ENERGY: 3671600 6303.2037 12347.3941 5134.7183 252.8910 -113669.3857 1250.1843 1.1696 0.0000 35143.2638 -53236.5610 307.9034 -88379.8248 -53045.8648 308.6863 -12029.9986 159.3915 455852.9363 -0.8731 2.4971 SMD 3671700 -17.1943 -11.7127 -30.7872 0 0 -38.3408 PRESSURE: 3671700 -11789 -81.7448 -193.716 -81.7448 -11942.1 -389.393 -189.839 -390.982 -13081.2 GPRESSURE: 3671700 570.937 -42.3686 95.6445 -129.937 324.964 68.2826 103.241 -125.064 -1017.68 PRESSAVG: 3671700 560.873 29.7236 -46.2929 29.7236 466.043 -140.81 -46.4795 -138.926 -1039.37 GPRESSAVG: 3671700 559.815 32.5596 -52.6363 24.3438 475.7 -143.263 -34.3893 -144.47 -1037.24 ENERGY: 3671700 6394.4946 12364.7306 5044.2577 253.2695 -113668.0475 1261.6662 1.5359 0.0000 35128.6550 -53219.4381 307.7754 -88348.0931 -53034.4295 308.3159 -12270.7641 -40.5935 455689.4617 -4.1509 -0.5749 SMD 3671800 -17.619 -12.2582 -30.6599 0 0 -47.2511 PRESSURE: 3671800 -12298.1 -80.3036 246.182 -80.3036 -12006.4 -222.571 259.713 -231.012 -13126.6 GPRESSURE: 3671800 333.02 -71.4767 77.025 -43.5582 524.711 -27.887 -37.2763 -79.8276 -1005.69 PRESSAVG: 3671800 625.305 112.519 125.04 112.519 457.668 -97.9526 132.662 -101.191 -1069.83 GPRESSAVG: 3671800 627.397 114.73 124.984 104.413 452.318 -98.2933 119.111 -95.9939 -1075.7 ENERGY: 3671800 6287.4586 12434.6676 5009.8840 251.2319 -113680.4439 1323.4433 2.0407 0.0000 35136.4508 -53235.2671 307.8437 -88371.7179 -53048.6584 307.9357 -12477.0383 -49.3208 455994.8327 4.3822 1.3369 SMD 3671900 -17.1407 -12.6173 -30.3191 0 0 -71.0002 PRESSURE: 3671900 -12471.4 -271.412 327.92 -271.412 -11862.9 210.842 345.789 211.299 -12948.5 GPRESSURE: 3671900 245.374 -154.725 301.637 -80.374 596.393 63.8193 179.559 46.6455 -706.025 PRESSAVG: 3671900 710.521 21.9947 -22.9409 21.9947 447.888 -149.718 -7.7107 -157.891 -1071.03 GPRESSAVG: 3671900 700.663 22.053 -20.1188 30.2749 450.055 -147.127 0.670406 -169.211 -1067.69 ENERGY: 3671900 6345.4435 12347.6152 4997.6663 250.1849 -113833.2436 1332.4105 1.4969 0.0000 35327.1545 -53231.2718 309.5146 -88558.4263 -53041.9659 308.7753 -12427.6123 45.2472 455630.7859 29.1257 27.6764 SMD 3672000 -16.9299 -12.1974 -30.4289 0 0 -63.4429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3672000 -10864.7 299.523 64.6013 299.523 -11919.5 449.077 74.1256 454.555 -12724.4 GPRESSURE: 3672000 1191.24 138.663 -106.867 39.7108 486.725 293.801 83.3515 414.574 -730.378 PRESSAVG: 3672000 742.075 59.2735 101.724 59.2735 357.724 8.2278 114.246 11.1199 -1132.45 GPRESSAVG: 3672000 739.999 58.4508 106.235 42.8775 349.916 -1.93624 112.465 16.2818 -1134.8 TIMING: 3672000 CPU: 85467.8, 0.0232388/step Wall: 85467.8, 0.0232388/step, 15.0277 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3672000 6367.6073 12234.9693 5050.5085 242.5016 -113771.4094 1258.3912 1.7501 0.0000 35414.5416 -53201.1399 310.2802 -88615.6814 -53008.7487 309.5803 -11836.2300 315.8618 455444.6027 -10.8846 -14.9620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3672000 WRITING COORDINATES TO DCD FILE AT STEP 3672000 WRITING COORDINATES TO RESTART FILE AT STEP 3672000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3672000 FINISHED WRITING RESTART VELOCITIES SMD 3672100 -16.7165 -12.2072 -30.622 0 0 -50.0953 PRESSURE: 3672100 -11865.3 -19.7589 -238.224 -19.7589 -12159.5 -187.42 -218.463 -197.863 -13349.3 GPRESSURE: 3672100 434.335 92.3971 -407.419 -8.89171 106.354 -225.04 -213.807 -244.588 -1368.18 PRESSAVG: 3672100 678.568 34.2987 24.029 34.2987 452.871 -91.1557 37.8909 -96.2067 -1145.61 GPRESSAVG: 3672100 680.561 44.2303 25.1813 33.5745 457.742 -78.7501 48.4797 -93.0223 -1145.08 ENERGY: 3672100 6396.1897 12325.1871 5090.1672 240.6104 -113598.1219 1166.2876 2.4859 0.0000 35183.9478 -53193.2460 308.2599 -88377.1938 -53008.7175 308.9847 -12458.0305 -275.8292 456358.0958 -4.7235 -2.2601 SMD 3672200 -16.7593 -12.1596 -30.8528 0 0 -34.1313 PRESSURE: 3672200 -11584 242.997 76.256 242.997 -11871.2 -27.3838 97.1695 -37.8667 -12987.6 GPRESSURE: 3672200 927.144 77.8816 -148.007 -106.524 787.896 -42.529 23.2494 -162.997 -943.193 PRESSAVG: 3672200 725.889 66.2537 -19.5508 66.2537 424.58 -116.609 1.61061 -127.195 -1135.79 GPRESSAVG: 3672200 726.278 64.2733 -18.0807 64.2822 418.814 -110.739 -5.51743 -125.925 -1134.17 ENERGY: 3672200 6428.6014 12363.3392 5053.2867 245.7760 -113919.3535 1352.6681 2.3657 0.0000 35230.2460 -53243.0704 308.6655 -88473.3165 -53059.3350 309.7015 -12147.5646 257.2822 456330.9444 4.8919 3.6389 LDB: ============= START OF LOAD BALANCING ============== 85516.8 LDB: ============== END OF LOAD BALANCING =============== 85516.8 SMD 3672300 -17.2855 -12.2766 -30.8762 0 0 -32.5712 PRESSURE: 3672300 -11795.6 281.52 -169.768 281.52 -12262.8 -135.801 -151.158 -142.649 -13882.9 GPRESSURE: 3672300 526.384 81.8096 -239.834 203.082 -103.879 -121.85 122.382 -67.5719 -1894.48 PRESSAVG: 3672300 808.759 116.514 -65.5298 116.514 324.065 -180.482 -45.3628 -187.467 -1161.1 GPRESSAVG: 3672300 813.334 105.384 -66.8082 123.876 316.663 -188.679 -39.6791 -191.323 -1166.8 ENERGY: 3672300 6460.2176 12304.7379 5090.5097 273.8657 -113809.9100 1290.2734 2.7741 0.0000 35130.2090 -53257.3227 307.7890 -88387.5317 -53072.5328 308.6331 -12647.1162 -490.6586 457429.8584 -9.4251 -12.2685 LDB: ============= START OF LOAD BALANCING ============== 85519.2 LDB: TIME 85519.2 LOAD: AVG 1.54342 MAX 1.59856 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26084 LDB: TIME 85519.2 LOAD: AVG 1.54342 MAX 1.59856 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26084 LDB: ============== END OF LOAD BALANCING =============== 85519.2 SMD 3672400 -16.711 -12.122 -31.317 0 0 -2.01642 PRESSURE: 3672400 -11540.9 472.789 -190.147 472.789 -11435.5 -279.447 -169.529 -276.456 -13188.8 GPRESSURE: 3672400 540.655 397.014 140.067 441.739 712.666 -43.7321 85.0481 6.18631 -1249.26 PRESSAVG: 3672400 671.356 223.406 -33.5124 223.406 398.293 -0.551566 -14.9774 -1.13739 -1063.07 GPRESSAVG: 3672400 670.854 225.615 -36.9258 221.322 398.921 -2.1519 -18.6077 8.46579 -1061.01 ENERGY: 3672400 6365.5709 12220.0064 5047.6286 259.6496 -113653.3898 1315.3171 2.8166 0.0000 35202.2036 -53240.1970 308.4198 -88442.4006 -53052.0739 308.7172 -12055.0796 1.3546 457314.7715 2.1943 2.9227 SMD 3672500 -16.6395 -11.9255 -31.0876 0 0 -18.0224 PRESSURE: 3672500 -11540.4 -27.4467 -69.5693 -27.4467 -11457.5 -210.227 -52.5787 -216.138 -13107.4 GPRESSURE: 3672500 791.091 33.0415 -144.245 -63.779 709.681 -230.498 -47.6653 -130.978 -908.264 PRESSAVG: 3672500 632.984 90.4111 -63.5423 90.4111 434.205 -24.5236 -46.034 -23.3616 -1063.1 GPRESSAVG: 3672500 634.536 89.7768 -64.4581 91.6461 436.708 -19.074 -49.7954 -23.8997 -1058.54 ENERGY: 3672500 6369.8475 12227.3073 4998.1182 231.2083 -113763.3004 1345.2758 3.3562 0.0000 35283.6259 -53304.5614 309.1332 -88588.1872 -53113.5536 308.0343 -12035.1294 197.5028 456793.5331 1.3637 4.2343 SMD 3672600 -17.2041 -12.3399 -31.7665 0 0 29.0767 PRESSURE: 3672600 -12317.8 488.226 50.3111 488.226 -11820.7 -12.3067 69.1452 -27.2773 -13408.1 GPRESSURE: 3672600 -208.048 270.544 92.6714 361.778 -97.5428 -28.9698 143.013 -112.855 -1611.59 PRESSAVG: 3672600 775.479 122.61 -36.3097 122.61 436.933 -45.507 -17.8299 -57.0486 -1079.71 GPRESSAVG: 3672600 766.455 114.915 -35.8638 126.397 445.327 -48.5486 -18.0237 -71.868 -1076.86 ENERGY: 3672600 6345.4345 12325.3802 5030.1229 225.7465 -113514.3820 1284.5442 1.5110 0.0000 34934.1590 -53367.4837 306.0714 -88301.6427 -53184.0927 307.0598 -12515.5387 -639.0607 456906.7359 44.2324 44.9728 SMD 3672700 -17.8372 -12.4946 -31.7263 0 0 26.2116 PRESSURE: 3672700 -11029.9 151.863 255.736 151.863 -10981.5 -136.298 275.851 -146.642 -12646.3 GPRESSURE: 3672700 1456.21 225.374 189.309 198.892 1051.36 24.9962 402.751 -1.79973 -408.09 PRESSAVG: 3672700 806.586 177.508 -51.5772 177.508 404.676 -24.9238 -31.177 -42.3532 -1223.09 GPRESSAVG: 3672700 825.726 179.582 -55.9854 169.043 406.193 -24.0333 -30.661 -33.8683 -1224.87 ENERGY: 3672700 6386.9302 12160.4563 5053.3704 254.6255 -113980.5170 1560.2397 1.3141 0.0000 35162.6331 -53400.9477 308.0731 -88563.5808 -53224.8688 307.8947 -11552.5526 699.8260 454758.7962 -3.9441 2.3491 SMD 3672800 -18.1398 -12.3949 -31.8083 0 0 31.8425 PRESSURE: 3672800 -12136.1 -66.7162 82.7437 -66.7162 -12128.4 -441.717 93.0408 -449.076 -13477.8 GPRESSURE: 3672800 495.031 -174.739 61.6578 -116.059 312.206 -208.747 231.352 -367.217 -1153.43 PRESSAVG: 3672800 788.457 149.281 73.8639 149.281 401.584 -128.57 90.0452 -134.134 -1217.46 GPRESSAVG: 3672800 782.679 161.018 90.4965 146.124 404.23 -123.737 87.9896 -135.33 -1216.43 ENERGY: 3672800 6358.6453 12363.4335 5094.0275 260.8780 -113859.5094 1232.4626 1.0119 0.0000 35174.6157 -53374.4349 308.1781 -88549.0507 -53190.8835 308.2341 -12580.7511 -115.3962 454179.2394 -9.1393 -9.8389 SMD 3672900 -18.4972 -12.2756 -31.2918 0 0 -4.11641 PRESSURE: 3672900 -12061.2 -114.413 180.823 -114.413 -11910.3 -211.912 186.555 -212.247 -12906.5 GPRESSURE: 3672900 613.037 -89.2001 187.248 -182.278 535.407 -115.632 125.079 -292.064 -792.26 PRESSAVG: 3672900 717.668 53.8557 28.8631 53.8557 407.322 -149.797 40.3818 -153.223 -1122.62 GPRESSAVG: 3672900 717.179 49.2519 28.5206 62.8825 405.174 -154.953 37.1054 -160.562 -1118.53 ENERGY: 3672900 6346.2530 12181.8039 5017.0407 249.7101 -113866.1943 1295.8304 1.4912 0.0000 35304.4624 -53469.6025 309.3157 -88774.0649 -53285.5648 308.5899 -12292.6575 118.7283 454061.7740 0.7886 1.2749 SMD 3673000 -18.8112 -12.3381 -31.3593 0 0 0.507107 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3673000 -11044.2 207.336 157.06 207.336 -11620.9 -245.375 152.588 -244.252 -12625.7 GPRESSURE: 3673000 1274.8 168.623 182.618 -97.5903 718.727 33.3439 7.51369 -69.6206 -586.48 PRESSAVG: 3673000 749.303 112.547 96.2757 112.547 251.885 -183.254 95.2967 -182.88 -990.954 GPRESSAVG: 3673000 743.414 102.522 91.2817 115.159 255.846 -190.397 94.7638 -164.057 -1001.52 TIMING: 3673000 CPU: 85491, 0.0232546/step Wall: 85491, 0.0232546/step, 15.0315 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3673000 6357.2762 12266.6480 5025.2434 221.9968 -113483.0748 1193.9628 1.1842 0.0000 34901.0404 -53515.7231 305.7812 -88416.7634 -53332.7610 306.9793 -11763.5986 469.0172 455099.9024 3.4115 -0.7546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3673000 WRITING COORDINATES TO DCD FILE AT STEP 3673000 WRITING COORDINATES TO RESTART FILE AT STEP 3673000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3673000 FINISHED WRITING RESTART VELOCITIES SMD 3673100 -18.7931 -12.0503 -31.6505 0 -0 20.6719 PRESSURE: 3673100 -11856.1 62.0335 -130.189 62.0335 -12551 -128.975 -137.22 -127.906 -13286 GPRESSURE: 3673100 468.4 -207.901 -152.429 125.436 -41.8119 -12.3434 -72.444 186.913 -1071.25 PRESSAVG: 3673100 734.187 23.016 85.0235 23.016 291.558 -53.5363 81.7681 -53.618 -1073.55 GPRESSAVG: 3673100 732.09 24.1086 83.1528 15.0446 278.167 -46.844 87.13 -65.1172 -1066.11 ENERGY: 3673100 6456.1033 12264.6931 5036.3184 261.8364 -113551.1250 1041.9305 1.3129 0.0000 34897.3237 -53591.6067 305.7486 -88488.9304 -53407.2228 306.8839 -12564.3217 -214.8875 454783.6519 -15.9339 -18.6177 SMD 3673200 -18.9056 -12.3459 -31.303 0 0 -3.5414 PRESSURE: 3673200 -11249.2 15.9348 196.173 15.9348 -11993.7 27.4558 186.262 18.5421 -12578.5 GPRESSURE: 3673200 1022.43 -190.474 176.465 26.1137 666.085 16.4845 69.4313 0.449667 -477.541 PRESSAVG: 3673200 662.532 3.61098 51.022 3.61098 337.508 -61.6971 41.6312 -64.7024 -1020.56 GPRESSAVG: 3673200 668.263 0.966275 51.7398 4.77131 347.353 -63.5065 44.7947 -66.6978 -1021.32 ENERGY: 3673200 6374.0928 12181.7855 5081.8721 255.1687 -113749.3858 1311.2865 2.1383 0.0000 34984.2884 -53558.7534 306.5106 -88543.0419 -53369.4416 306.7906 -11940.4643 403.6595 454563.9125 -6.8412 -1.9010 SMD 3673300 -19.1471 -12.4535 -30.9295 0 0 -29.5661 PRESSURE: 3673300 -11169.2 39.0925 213.972 39.0925 -11316.6 -25.4549 218.757 -39.6321 -12902.2 GPRESSURE: 3673300 1113.2 128.707 -5.27547 78.7483 810.521 2.0122 139.482 -93.4842 -648.076 PRESSAVG: 3673300 648.037 2.36838 91.1128 2.36838 371.502 -118.774 88.6498 -131.448 -1023.34 GPRESSAVG: 3673300 649.023 23.5626 85.0929 9.86653 369.62 -122.947 86.1328 -116.116 -1024.15 ENERGY: 3673300 6313.0023 12110.4856 5124.7135 266.7478 -113977.6883 1504.9731 2.4776 0.0000 35183.1399 -53472.1484 308.2528 -88655.2883 -53281.5909 307.6474 -11796.0175 425.2140 453936.0707 -1.2682 -1.8347 SMD 3673400 -19.0779 -12.4671 -31.098 0 0 -17.9243 PRESSURE: 3673400 -11698.5 77.8892 230.758 77.8892 -11822.6 93.2694 230.96 84.9615 -13318.5 GPRESSURE: 3673400 614.351 -44.7205 -148.384 3.4573 355.823 -18.6281 220.313 -36.3411 -1239.63 PRESSAVG: 3673400 742.027 67.8835 74.6209 67.8835 377.626 -23.0829 79.5173 -33.1914 -1103.45 GPRESSAVG: 3673400 735.201 60.0922 74.2846 71.2932 382.124 -5.76225 72.8347 -54.613 -1100.27 ENERGY: 3673400 6346.4061 12148.5928 5071.3355 243.0170 -113635.1277 1298.4503 2.9885 0.0000 35023.4097 -53500.9278 306.8533 -88524.3375 -53314.7895 307.1621 -12279.8385 -89.8171 454757.3928 5.4007 5.6843 SMD 3673500 -19.0121 -12.1089 -31.175 0 0 -12.6429 PRESSURE: 3673500 -11915 -86.5676 36.5539 -86.5676 -11928.4 -32.459 16.9947 -38.1172 -12851.7 GPRESSURE: 3673500 602.645 -198.625 -70.6939 -75.0414 511.327 -161.154 104.48 -59.2514 -856.725 PRESSAVG: 3673500 745.821 -106.734 0.577938 -106.734 295.7 -44.1326 -10.1596 -51.1949 -1036.93 GPRESSAVG: 3673500 751.168 -118.104 14.4321 -101.771 296.621 -54.5478 -8.28884 -33.2049 -1035.75 ENERGY: 3673500 6367.3368 12209.4644 5089.8065 250.8607 -113869.8653 1403.5689 2.8230 0.0000 35028.1399 -53517.8651 306.8948 -88546.0050 -53334.2593 306.7064 -12231.6747 85.7490 454576.1837 1.5309 4.0127 SMD 3673600 -19.2167 -12.0758 -30.7237 0 0 -44.0682 PRESSURE: 3673600 -11558.6 -281.422 -212.365 -281.422 -12133.6 70.9502 -224.118 67.258 -13449.7 GPRESSURE: 3673600 697.848 -73.0961 -12.1713 -43.278 201.78 162.1 -176.094 80.4943 -1322.48 PRESSAVG: 3673600 834.427 87.5655 3.66069 87.5655 339.317 12.5791 -15.2146 9.48596 -1146.19 GPRESSAVG: 3673600 828.335 89.1705 -3.37865 90.4185 330.654 7.27491 -6.63966 -5.13771 -1146.94 ENERGY: 3673600 6367.3335 12277.4946 5075.0741 234.4884 -113591.8493 1141.7366 2.8579 0.0000 34976.3129 -53516.5512 306.4407 -88492.8642 -53332.4610 307.1437 -12380.6092 -140.9504 454769.8198 9.1849 4.0161 SMD 3673700 -19.0736 -12.2968 -31.0583 0 0 -20.8912 PRESSURE: 3673700 -11544.5 284.233 -56.0366 284.233 -11685.3 -101.686 -63.1694 -109.8 -13034.7 GPRESSURE: 3673700 898.405 2.26345 -40.6076 230.739 624.521 57.0658 -49.5697 -94.5938 -896.906 PRESSAVG: 3673700 738.872 47.8979 25.2039 47.8979 295.654 31.7238 18.119 25.4732 -1043.56 GPRESSAVG: 3673700 743.522 52.2409 19.0445 27.234 297.472 41.3498 17.4786 23.7163 -1040.54 ENERGY: 3673700 6348.3896 12217.9506 5094.0024 235.6909 -113764.4674 1308.8116 2.1466 0.0000 35164.6909 -53392.7849 308.0912 -88557.4758 -53205.3794 307.3427 -12088.1795 208.6734 454326.0111 -3.0117 0.1504 SMD 3673800 -18.182 -12.5674 -31.2915 0 0 -4.75783 PRESSURE: 3673800 -11807.2 176.695 -144.246 176.695 -12213.8 -149.665 -145.621 -159.402 -13518.2 GPRESSURE: 3673800 525.874 121.861 9.48385 46.3654 10.0287 -69.4615 132.922 -235.904 -1451.02 PRESSAVG: 3673800 735.352 75.5017 -61.74 75.5017 371.024 -78.031 -63.653 -86.444 -1102.88 GPRESSAVG: 3673800 734.636 81.9716 -54.6457 84.1441 373.076 -76.7631 -64.4525 -87.015 -1106.54 ENERGY: 3673800 6375.0655 12200.6049 5102.9000 254.5529 -113390.3135 1131.6747 2.5151 0.0000 35090.5834 -53232.4171 307.4419 -88323.0004 -53047.5766 307.9485 -12513.0473 -305.0392 455648.5925 1.1639 0.3914 SMD 3673900 -18.056 -13.2259 -31.1588 0 0 -14.0498 PRESSURE: 3673900 -11890.6 -135.482 -323.128 -135.482 -12339.9 -80.8534 -320.613 -90.0407 -13135.3 GPRESSURE: 3673900 558.849 -248.746 -102.806 -32.5532 8.52218 -132.986 -108.517 -34.8364 -1021.94 PRESSAVG: 3673900 696.08 27.6051 -58.9826 27.6051 268.377 -58.3928 -56.9419 -69.4752 -1022.19 GPRESSAVG: 3673900 696.762 32.5451 -66.5668 39.0323 264.173 -49.9088 -55.8598 -61.1221 -1023.82 ENERGY: 3673900 6399.1303 12265.8844 5110.4478 249.1455 -113369.0165 1115.4427 2.5044 0.0000 35037.3191 -53189.1423 306.9752 -88226.4613 -53005.8582 308.2322 -12455.2839 -151.5230 456224.8812 -19.2432 -20.9612 SMD 3674000 -18.2979 -13.4817 -31.3392 0 0 -1.58478 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3674000 -11442.8 435.041 -446.441 435.041 -12089.4 16.5113 -440.779 2.62167 -12617.5 GPRESSURE: 3674000 711.113 200.148 -125.962 245.839 387.303 -40.9297 -240.308 -35.4572 -740.267 PRESSAVG: 3674000 721.303 -13.6498 -147.307 -13.6498 348.183 -42.8934 -141.513 -56.434 -964.325 GPRESSAVG: 3674000 721.625 -14.6631 -144.512 -35.0308 351.27 -48.1682 -142.654 -58.9268 -966.455 TIMING: 3674000 CPU: 85514.2, 0.0231864/step Wall: 85514.2, 0.0231864/step, 14.981 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3674000 6400.1189 12348.3108 5059.6522 252.3357 -113619.4351 1337.8837 2.5368 0.0000 35144.0853 -53074.5118 307.9106 -88218.5971 -52895.3311 309.1365 -12049.8854 119.3830 454034.6480 35.0538 35.4801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3674000 WRITING COORDINATES TO DCD FILE AT STEP 3674000 WRITING COORDINATES TO RESTART FILE AT STEP 3674000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3674000 FINISHED WRITING RESTART VELOCITIES SMD 3674100 -18.6663 -12.6174 -31.114 0 0 -17.3029 PRESSURE: 3674100 -11417.3 -186.112 -325.39 -186.112 -11538.1 192.622 -324.835 185.522 -12736.6 GPRESSURE: 3674100 820.582 94.2796 132.504 37.1969 607.744 -73.1959 73.3004 92.6384 -878.413 PRESSAVG: 3674100 748.492 -16.1378 -36.5628 -16.1378 364.175 2.03199 -31.4769 -8.58067 -1106.82 GPRESSAVG: 3674100 737.553 -19.8108 -37.1404 -12.2626 360.936 -8.29899 -34.6867 -7.40523 -1102.76 ENERGY: 3674100 6358.1743 12346.9072 5043.8954 242.8652 -113139.1944 987.7466 3.0578 0.0000 35102.0509 -53054.4970 307.5423 -88156.5479 -52873.0609 308.7183 -11897.3289 183.3043 455200.5124 1.9497 -1.4225 SMD 3674200 -18.8181 -11.926 -31.3012 0 0 -4.36223 PRESSURE: 3674200 -11441.5 -337.646 26.5801 -337.646 -11279.2 -171.702 38.5916 -174.483 -13130.2 GPRESSURE: 3674200 1177.08 -144.154 341.282 -257.76 940.96 -131.052 175.607 -247.489 -840.693 PRESSAVG: 3674200 698.943 -74.5709 -18.9233 -74.5709 353.213 -102.398 -9.19873 -107.9 -1047.48 GPRESSAVG: 3674200 707.217 -84.9719 -8.80312 -71.7708 362.231 -96.1504 -11.2326 -112.855 -1050.5 ENERGY: 3674200 6364.7625 12292.6742 5100.0575 246.4473 -113482.4833 1268.0739 2.0797 0.0000 35211.1743 -52997.2139 308.4984 -88208.3882 -52810.5108 309.2475 -11950.2933 425.7828 454299.6482 1.5572 6.3158 SMD 3674300 -19.0396 -12.3186 -31.4423 0 0 5.37293 PRESSURE: 3674300 -11796.9 330.18 -429.207 330.18 -12641.4 -109.034 -420.938 -110.388 -13826.7 GPRESSURE: 3674300 515.622 184.615 -315.25 416.252 -159.933 -61.379 -172.978 199.624 -1477.77 PRESSAVG: 3674300 789.785 -27.1303 -100.989 -27.1303 412.254 15.4648 -87.5784 13.8915 -1137.82 GPRESSAVG: 3674300 795.529 -11.7589 -106.611 -25.6426 403.017 15.2319 -89.3135 30.9134 -1139.68 ENERGY: 3674300 6410.6548 12382.1239 5037.1754 239.6708 -113379.0295 1095.5271 2.3115 0.0000 35226.8363 -52984.7296 308.6356 -88211.5659 -52795.5969 309.5367 -12755.0191 -374.0280 454878.6301 21.4075 19.6225 SMD 3674400 -19.3271 -12.224 -30.9364 0 0 -29.8516 PRESSURE: 3674400 -11432.6 475.041 -407.041 475.041 -11634 246.222 -400.327 249.858 -13721.4 GPRESSURE: 3674400 975.383 313.918 -84.9884 299.362 681.682 187.217 -158.593 21.1259 -1300.58 PRESSAVG: 3674400 757.074 83.2281 -87.433 83.2281 422.227 116.705 -81.6194 115.016 -1111.68 GPRESSAVG: 3674400 747.859 70.5524 -86.2062 93.0449 420.888 109.906 -81.3118 103.81 -1106.15 ENERGY: 3674400 6409.8928 12204.7204 5079.3043 253.1207 -113277.8076 1132.7820 1.7701 0.0000 35157.4505 -53038.7668 308.0277 -88196.2173 -52854.3693 309.1257 -12262.6750 118.8267 455036.5962 22.5395 20.8640 SMD 3674500 -19.2482 -11.9421 -30.733 0 0 -44.0472 PRESSURE: 3674500 -11581.1 34.7787 158.144 34.7787 -11541.7 -128.27 174.855 -129.529 -13177.7 GPRESSURE: 3674500 679.895 134.904 255.011 32.0532 415.975 -208.644 226.943 -161.364 -1065.06 PRESSAVG: 3674500 684.154 37.4561 -3.37826 37.4561 388.561 52.6629 10.2392 53.948 -1072.82 GPRESSAVG: 3674500 687.865 49.4765 -9.77382 34.1803 382.43 60.2283 9.56325 41.5934 -1079.18 ENERGY: 3674500 6367.8421 12336.1110 5126.8585 260.2028 -113490.1587 1274.0723 2.2150 0.0000 35168.5151 -52954.3420 308.1247 -88122.8571 -52765.6205 308.7988 -12100.1792 10.2692 454565.3011 -0.0338 -2.9626 SMD 3674600 -18.7526 -12.1568 -30.7355 0 0 -43.9454 PRESSURE: 3674600 -11003.4 -235.7 -110.329 -235.7 -11258 338.071 -92.8899 329.334 -13014.8 GPRESSURE: 3674600 1077.06 -420.473 81.6471 -171.426 539.14 243.969 115.531 160.782 -1095.52 PRESSAVG: 3674600 746.317 -8.8488 -86.9655 -8.8488 467.042 22.8895 -69.927 18.0832 -1228.08 GPRESSAVG: 3674600 746.686 -14.4845 -76.986 -14.1247 471.378 21.9116 -64.3074 23.0663 -1230.71 ENERGY: 3674600 6314.0899 12245.3239 5067.6280 255.9114 -113577.2641 1320.8358 3.2202 0.0000 35374.2052 -52996.0498 309.9268 -88370.2550 -52810.6151 309.9620 -11758.7464 173.5607 454374.4343 -4.9069 -4.2139 SMD 3674700 -19.1581 -12.2463 -31.5318 0 0 11.3131 PRESSURE: 3674700 -11641.3 53.5998 63.219 53.5998 -11525.4 -54.2253 77.1899 -66.7777 -12985.4 GPRESSURE: 3674700 609.148 -158.166 -119.351 -16.3705 475.443 -27.528 111.354 17.8897 -1157.04 PRESSAVG: 3674700 716.943 -49.2564 -40.1165 -49.2564 496.976 -8.46039 -23.1253 -18.6084 -1123.47 GPRESSAVG: 3674700 717.302 -52.3006 -56.7195 -50.4469 505.207 -17.2585 -21.9936 -14.5133 -1115.4 ENERGY: 3674700 6397.0858 12290.4182 5016.7985 249.7608 -113256.7632 1204.9338 2.4026 0.0000 35078.1387 -53017.2248 307.3328 -88095.3635 -52833.1475 308.5285 -12050.7006 -24.1504 455760.0760 30.1498 35.7019 SMD 3674800 -19.4168 -11.5051 -31.5458 0 -0 12.213 PRESSURE: 3674800 -12108.9 372.182 194.715 372.182 -12120.1 -69.5082 212.234 -62.6745 -13637.8 GPRESSURE: 3674800 246.411 337.024 96.4759 268.457 31.3813 66.077 15.6925 -34.7398 -1487.54 PRESSAVG: 3674800 610.377 -24.5904 -59.7557 -24.5904 327.552 -29.9186 -43.9968 -33.0636 -1008.64 GPRESSAVG: 3674800 607.928 -16.2077 -50.3207 -34.3008 333.02 -10.5305 -47.0294 -26.4742 -1017.58 ENERGY: 3674800 6403.6569 12275.1129 5081.5283 266.8882 -113373.6400 1061.2513 1.7025 0.0000 35296.3802 -52987.1197 309.2449 -88283.4998 -52798.0316 309.7062 -12622.2632 -403.2492 455509.4365 -23.5714 -25.5445 SMD 3674900 -19.6674 -12.361 -30.8897 0 0 -33.4406 PRESSURE: 3674900 -11613.4 51.9652 -50.8618 51.9652 -11801.6 -371.105 -32.773 -365.061 -13113.9 GPRESSURE: 3674900 959.044 229.93 -71.9455 23.8041 681.121 -210.397 -84.2138 -123.847 -995.873 PRESSAVG: 3674900 753.012 -56.034 -0.118743 -56.034 357.227 8.96121 16.1771 16.2659 -1157.06 GPRESSAVG: 3674900 760.901 -59.6871 -0.678897 -46.5541 352.276 -5.23539 16.2007 8.8096 -1147.55 ENERGY: 3674900 6434.8528 12225.0629 5065.4196 263.5276 -113525.1564 1313.7216 2.6675 0.0000 35267.0154 -52952.8890 308.9877 -88219.9045 -52772.7050 309.4024 -12176.2962 214.7644 454695.6851 -15.6075 -11.4577 SMD 3675000 -19.8832 -12.505 -30.7435 0 0 -43.6647 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3675000 -11702.7 -270.88 228.513 -270.88 -12111.5 -494.542 222.881 -494.283 -13531.8 GPRESSURE: 3675000 632.147 -190.771 185.326 -207.58 349.664 -418.821 54.8355 -220.046 -1356.83 PRESSAVG: 3675000 854.888 -48.4758 39.78 -48.4758 348.681 -66.9193 46.566 -65.3921 -1191.83 GPRESSAVG: 3675000 838.092 -52.4179 26.7791 -41.8885 349.289 -69.7213 50.5976 -65.2364 -1192.33 TIMING: 3675000 CPU: 85537.5, 0.0232316/step Wall: 85537.5, 0.0232316/step, 15.0037 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3675000 6435.2867 12326.5442 5049.3444 241.7938 -113250.0813 992.6689 2.3327 0.0000 35281.8648 -52920.2458 309.1178 -88202.1106 -52734.8191 309.7360 -12448.6831 -125.0074 454906.1144 3.9124 -1.6490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3675000 WRITING COORDINATES TO DCD FILE AT STEP 3675000 WRITING COORDINATES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART VELOCITIES SMD 3675100 -19.9288 -12.0579 -31.4184 0 -0 3.15123 PRESSURE: 3675100 -11684.3 95.3564 -202.263 95.3564 -11303.1 -160.436 -202.793 -158.159 -13365.3 GPRESSURE: 3675100 863.045 37.3207 -216.911 50.1251 814.532 82.1547 -203.497 -117.912 -1215.89 PRESSAVG: 3675100 700.82 -4.52383 -156.845 -4.52383 411.514 67.9671 -160.804 67.4777 -1126.81 GPRESSAVG: 3675100 706.572 1.19669 -139.367 -5.03113 406.218 73.1608 -176.922 66.585 -1134.42 ENERGY: 3675100 6356.3391 12349.8145 5099.1293 267.5255 -113461.8597 1261.6595 1.6489 0.0000 35148.5897 -52977.1532 307.9501 -88125.7429 -52787.3551 309.6026 -12117.5756 153.8944 455049.1399 -4.8245 -7.2114 SMD 3675200 -19.3392 -12.0873 -31.4064 0 -0 2.25214 PRESSURE: 3675200 -11300.3 195.412 -275.479 195.412 -11136.9 140.918 -274.744 137.386 -13166.9 GPRESSURE: 3675200 971.824 330.949 -119.287 127.997 988.124 171.724 -184.731 39.992 -1177.49 PRESSAVG: 3675200 679.265 35.9561 -144.273 35.9561 530.999 35.827 -142.684 37.2187 -1090.86 GPRESSAVG: 3675200 691.723 32.1057 -148.034 21.9909 523.915 32.1823 -130.103 33.7437 -1090.24 ENERGY: 3675200 6325.9415 12394.9073 5106.2063 262.9471 -113689.8098 1274.8939 0.7822 0.0000 35325.6323 -52998.4993 309.5012 -88324.1315 -52808.4546 310.0893 -11868.0315 260.8181 454964.2626 39.8023 41.8005 SMD 3675300 -19.2753 -12.1382 -31.7792 0 -0 28.0841 PRESSURE: 3675300 -11586.4 -40.0137 -350.247 -40.0137 -11599.5 -25.7112 -356.489 -32.1031 -13065.2 GPRESSURE: 3675300 745.004 -54.3201 -25.383 -11.6222 322.253 -41.7025 -15.1323 -235.921 -988.321 PRESSAVG: 3675300 695.843 -1.3214 66.1542 -1.3214 496.798 30.4952 65.901 23.4912 -1229.01 GPRESSAVG: 3675300 689.677 -1.74339 65.8341 -0.944165 497.014 32.6245 65.51 12.0073 -1221.48 ENERGY: 3675300 6367.0719 12139.7954 5059.5191 250.7126 -113468.3644 1133.0614 0.8761 0.0000 35437.5393 -53079.7885 310.4817 -88517.3279 -52893.6532 310.4374 -12083.6764 26.3122 455519.0429 -12.1246 -11.5966 SMD 3675400 -19.7471 -11.9324 -31.8133 0 -0 30.3812 PRESSURE: 3675400 -11676.5 -277.672 -470.355 -277.672 -11287.2 208.76 -465.48 202.038 -12775 GPRESSURE: 3675400 924.056 -145.061 -226.252 -267.744 821.398 59.8922 -101.057 124.56 -847.289 PRESSAVG: 3675400 748.57 -52.1644 -66.4864 -52.1644 500.209 18.9861 -68.0369 10.8811 -1301.14 GPRESSAVG: 3675400 749.051 -56.4849 -56.7083 -40.9099 513.38 18.3291 -75.3363 24.1426 -1307.48 ENERGY: 3675400 6362.1311 12177.1547 5101.6912 244.2161 -113792.6171 1502.0966 1.0640 0.0000 35262.5004 -53141.7630 308.9481 -88404.2635 -52949.2576 309.0994 -11912.8954 299.3883 454852.7897 -17.4537 -15.0149 SMD 3675500 -19.8485 -12.5839 -31.3916 0 0 1.01713 PRESSURE: 3675500 -12219.2 173.04 -243.77 173.04 -12381.3 32.4206 -238.604 25.8106 -14010.8 GPRESSURE: 3675500 252.168 153.329 -190.204 193.398 -141.322 75.6413 16.241 25.7074 -1865.48 PRESSAVG: 3675500 706.765 -71.8173 -22.7412 -71.8173 372.783 -66.8194 -19.9328 -71.0045 -1144.08 GPRESSAVG: 3675500 705.475 -71.806 -29.5188 -70.6119 371.898 -65.3358 -18.5328 -74.4714 -1139.7 ENERGY: 3675500 6399.5488 12259.1913 5100.9856 252.8873 -113145.2834 799.7116 1.6577 0.0000 35205.9777 -53125.3232 308.4529 -88331.3010 -52929.3010 308.5902 -12870.3971 -584.8769 456183.8753 -21.5094 -20.7748 SMD 3675600 -19.8747 -12.3917 -31.2509 0 0 -8.83071 PRESSURE: 3675600 -11317.6 -61.5392 -210.379 -61.5392 -11201.8 -119.973 -210.562 -125.094 -13059.4 GPRESSURE: 3675600 931.392 200.997 -229.731 -49.3214 963.377 184.889 -209.885 -22.8394 -782.547 PRESSAVG: 3675600 648.438 -85.0209 -34.6893 -85.0209 356.938 -78.4868 -32.3882 -84.6339 -1011.03 GPRESSAVG: 3675600 646.253 -84.9792 -37.5755 -84.1999 351.061 -72.4642 -38.9119 -85.1353 -1008.14 ENERGY: 3675600 6379.0944 12294.0836 5074.2247 265.0141 -113575.4582 1375.5181 1.7595 0.0000 35031.4196 -53154.3441 306.9235 -88185.7637 -52983.0801 308.7876 -11859.5666 370.7407 455044.3974 -1.8851 -3.6090 SMD 3675700 -19.7869 -12.4252 -30.8037 0 0 -39.9709 PRESSURE: 3675700 -11143.8 -236.928 65.7898 -236.928 -11219.1 -67.3491 56.6381 -74.0762 -13196.2 GPRESSURE: 3675700 1188.86 -139.105 -90.0517 -113.122 660.148 97.2649 18.3554 126.609 -942.829 PRESSAVG: 3675700 625.645 -106.29 24.4527 -106.29 466.84 -100.599 20.4403 -104.493 -1122.59 GPRESSAVG: 3675700 625.064 -112.458 22.552 -107.344 460.515 -101.517 20.1081 -105.522 -1120.88 ENERGY: 3675700 6350.4691 12176.8533 5022.3947 233.6187 -113294.2693 1270.3389 2.7307 0.0000 34952.7488 -53285.1150 306.2342 -88237.8638 -53109.5380 308.4825 -11853.0250 302.0583 455173.0227 -10.0349 -11.7667 SMD 3675800 -19.7764 -12.27 -31.0779 0 0 -20.9866 PRESSURE: 3675800 -11735 -210.37 -249.064 -210.37 -10952.7 73.364 -251.638 79.957 -12745.1 GPRESSURE: 3675800 591.516 -43.7718 -168.977 -103.533 916.339 83.2917 -197.302 63.3006 -767.619 PRESSAVG: 3675800 624.157 12.6161 2.42964 12.6161 423.967 -112.046 -1.1536 -114.443 -1043.01 GPRESSAVG: 3675800 620.498 19.4216 8.03093 13.6904 436.005 -121.513 1.23137 -106.225 -1049.46 ENERGY: 3675800 6284.0828 12146.2356 5058.7887 256.3381 -113692.5008 1351.2888 1.6867 0.0000 35294.4059 -53299.6744 309.2276 -88594.0802 -53105.9703 308.3216 -11810.9307 246.7452 454711.4812 1.7049 2.3492 SMD 3675900 -19.6893 -11.8876 -31.0835 0 0 -20.6719 PRESSURE: 3675900 -12090.1 -228.2 109.126 -228.2 -10880.4 -248.541 108.911 -253.446 -12794.6 GPRESSURE: 3675900 381.737 -130.832 356.499 -293.599 1019.46 -299.645 72.0394 -367.411 -651.236 PRESSAVG: 3675900 565.69 -141.116 -88.1644 -141.116 500.326 -161 -88.5671 -160.481 -1112.26 GPRESSAVG: 3675900 573.786 -145.236 -85.9127 -150.265 492.234 -154.836 -85.4618 -155.896 -1104.38 ENERGY: 3675900 6354.7019 12202.2767 5063.9378 252.7736 -113409.6644 1165.7696 0.9503 0.0000 35095.7716 -53273.4830 307.4873 -88369.2546 -53084.3567 308.5992 -11921.7132 249.9851 455014.3724 -15.4131 -12.7877 SMD 3676000 -19.7519 -11.7664 -31.068 0 0 -21.8188 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3676000 -11945.8 -134.727 -115.851 -134.727 -11545.3 -59.8103 -114.515 -80.893 -13083.5 GPRESSURE: 3676000 580.309 -124.912 -78.4585 -246.051 595.814 -44.8861 86.6871 -142.665 -824.004 PRESSAVG: 3676000 626.274 -53.6297 -53.7802 -53.6297 451.879 -82.1082 -55.1501 -95.5252 -1017.42 GPRESSAVG: 3676000 624.223 -46.8255 -59.6977 -51.7315 459.821 -92.0786 -56.208 -100.005 -1018.15 TIMING: 3676000 CPU: 85560.8, 0.0233227/step Wall: 85560.8, 0.0233227/step, 15.0561 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3676000 6490.2127 12173.3947 5005.9941 243.7152 -113538.7695 1284.1454 1.7557 0.0000 35199.6050 -53139.9466 308.3970 -88339.5516 -52961.0420 309.1457 -12191.5398 117.3731 455972.1496 20.2445 21.9661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3676000 WRITING COORDINATES TO DCD FILE AT STEP 3676000 WRITING COORDINATES TO RESTART FILE AT STEP 3676000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3676000 FINISHED WRITING RESTART VELOCITIES SMD 3676100 -20.1966 -11.9661 -30.9932 0 0 -27.0843 PRESSURE: 3676100 -11910.8 80.0187 -192.458 80.0187 -11851.3 -282.595 -199.751 -301.448 -12833 GPRESSURE: 3676100 920.363 196.509 -267.679 180.542 507.516 -190.639 67.8923 -267.743 -625.273 PRESSAVG: 3676100 602.673 26.4693 -48.7845 26.4693 482.838 -29.9631 -50.4146 -51.689 -1128.71 GPRESSAVG: 3676100 607.646 34.5033 -46.8264 31.9353 482.2 -18.552 -41.4889 -50.4351 -1135.04 ENERGY: 3676100 6434.4977 12228.0944 5061.4580 243.7787 -113704.5267 1422.4118 1.8088 0.0000 35183.1447 -53129.3326 308.2528 -88312.4773 -52948.6196 309.4429 -12198.3831 267.5353 454958.2920 -14.4001 -15.0653 SMD 3676200 -20.3196 -12.0685 -31.2175 0 0 -11.5677 PRESSURE: 3676200 -11856 -183.261 -206.792 -183.261 -11931.7 -373.374 -202.617 -391.783 -13620.5 GPRESSURE: 3676200 698.226 -103.449 -39.2194 -74.7178 414.75 -265.16 -43.8352 -206.487 -1129.26 PRESSAVG: 3676200 804.661 27.3238 -7.89794 27.3238 472.525 -155.368 -6.76606 -175.854 -1192.3 GPRESSAVG: 3676200 798.577 23.35 -9.82091 32.2469 471.115 -168.987 -9.71246 -179.055 -1194.02 ENERGY: 3676200 6350.1106 12055.0932 5000.7246 265.1345 -113748.4576 1500.6293 1.6260 0.0000 35434.7362 -53140.4031 310.4571 -88575.1393 -52945.1494 309.4283 -12469.3750 -5.4279 455483.1078 28.2948 25.2238 LDB: ============= START OF LOAD BALANCING ============== 85609.8 LDB: ============== END OF LOAD BALANCING =============== 85609.8 SMD 3676300 -19.6708 -12.3808 -31.7608 0 0 26.1135 PRESSURE: 3676300 -11614.5 -205.114 -64.8534 -205.114 -11310.1 -99.7874 -50.0707 -114.848 -13089.4 GPRESSURE: 3676300 791.006 91.1632 194.439 29.2046 1031.46 -19.8764 129.943 -209.27 -956.283 PRESSAVG: 3676300 790.593 53.7418 -97.3613 53.7418 450.215 -211.641 -84.1335 -223.728 -1172.89 GPRESSAVG: 3676300 788.181 49.1615 -94.4774 58.7694 450.713 -194.9 -84.9153 -226.152 -1176.84 ENERGY: 3676300 6298.6097 12229.6412 5046.5551 248.0508 -113595.7409 1340.3147 1.4995 0.0000 35221.4132 -53209.6565 308.5881 -88431.0698 -53023.4113 309.5379 -12004.6806 288.7289 455821.2659 22.6404 20.6838 LDB: ============= START OF LOAD BALANCING ============== 85612.1 LDB: TIME 85612.1 LOAD: AVG 1.54826 MAX 1.58685 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26541 LDB: TIME 85612.1 LOAD: AVG 1.54826 MAX 1.58685 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26541 LDB: ============== END OF LOAD BALANCING =============== 85612.1 SMD 3676400 -18.9813 -12.3276 -31.8512 0 0 32.321 PRESSURE: 3676400 -11466.4 -203.384 -208.452 -203.384 -11842 -413.407 -204.587 -429.117 -13626.3 GPRESSURE: 3676400 826.513 10.1444 119.128 -44.8622 695.986 -293.32 -68.9501 -308.681 -1422.18 PRESSAVG: 3676400 816.734 -49.6309 2.98345 -49.6309 420.756 -74.9817 10.904 -89.9414 -1282.99 GPRESSAVG: 3676400 818.581 -41.4066 -9.40406 -61.6698 419.115 -86.8894 14.3704 -84.766 -1280.67 ENERGY: 3676400 6295.1443 12246.9284 5064.3351 244.9730 -113409.2717 1245.3700 1.3819 0.0000 35106.3766 -53204.7624 307.5802 -88311.1389 -53020.1927 308.0983 -12311.5765 33.4389 454907.9993 -15.1670 -14.3259 SMD 3676500 -19.2433 -12.4934 -31.576 0 0 13.129 PRESSURE: 3676500 -11608 -257.981 -270.704 -257.981 -11573.2 168.264 -256.086 142.88 -13108.2 GPRESSURE: 3676500 706.098 -88.1832 -74.3858 -77.6606 517.443 107.899 -211.424 110.285 -1186.18 PRESSAVG: 3676500 695.2 12.0238 -35.137 12.0238 544.371 -71.9786 -25.6051 -92.6849 -1178.46 GPRESSAVG: 3676500 693.159 5.77295 -32.5852 11.6493 537.779 -64.3568 -25.6264 -94.6781 -1174.88 ENERGY: 3676500 6378.8208 12342.0703 5029.8310 247.8583 -113607.8518 1251.0665 2.7776 0.0000 35125.8120 -53229.6154 307.7505 -88355.4274 -53042.9310 308.6953 -12096.4831 12.4552 455552.1076 20.3697 18.6847 SMD 3676600 -19.7875 -12.6671 -31.2248 0 0 -11.3391 PRESSURE: 3676600 -11368.1 -204.865 -190.822 -204.865 -11582.9 -2.92231 -173.597 -24.225 -13074.5 GPRESSURE: 3676600 800.232 20.6609 51.2492 -3.77654 609.259 -19.8097 -44.4437 27.0873 -1105.56 PRESSAVG: 3676600 759.828 -27.5718 -9.22179 -27.5718 571.55 -41.816 3.82933 -64.7002 -1279.04 GPRESSAVG: 3676600 749.076 -30.3603 -11.1103 -26.8102 584.953 -53.8021 1.8707 -66.636 -1275.29 ENERGY: 3676600 6402.7836 12152.5225 4961.9465 258.2320 -113804.4549 1541.6939 3.4056 0.0000 35179.9259 -53303.9450 308.2246 -88483.8709 -53123.9905 308.9837 -12008.5162 101.3098 455260.9534 17.4458 19.5787 SMD 3676700 -20.0622 -12.6023 -31.1628 0 0 -15.7194 PRESSURE: 3676700 -12357.4 -190.368 22.7312 -190.368 -12380.5 -242.547 42.8687 -263.863 -13484.1 GPRESSURE: 3676700 -16.1621 -12.8498 -4.69831 5.06414 23.9641 44.8874 -50.9555 -222.429 -1733.15 PRESSAVG: 3676700 710.675 -18.9564 -23.4644 -18.9564 611.326 -22.1457 1.63104 -41.9338 -1307.4 GPRESSAVG: 3676700 719.782 -16.5492 -16.0137 -16.4289 602.888 -5.62134 1.13514 -40.4496 -1309.3 ENERGY: 3676700 6344.6538 12193.3394 5006.4218 256.5561 -113275.9199 1091.7037 2.4482 0.0000 35132.1988 -53248.5981 307.8065 -88380.7969 -53063.2250 308.5361 -12740.6769 -575.1169 456941.1058 4.8667 4.4573 SMD 3676800 -19.8392 -12.2846 -31.2987 0 0 -6.34584 PRESSURE: 3676800 -11451.9 -545.805 4.52269 -545.805 -11391.2 -379.58 17.8426 -396.064 -13296.9 GPRESSURE: 3676800 1002.13 -400.351 114.587 -216.293 1050.17 -370.572 122.724 -272.063 -1059 PRESSAVG: 3676800 648.411 -112.089 69.0733 -112.089 561.507 -53.9463 84.8685 -73.5287 -1193.12 GPRESSAVG: 3676800 651.736 -110.681 71.8335 -113.216 565.009 -62.9029 80.9392 -78.8576 -1195.86 ENERGY: 3676800 6298.2922 12242.7092 5049.5283 246.7048 -113884.5236 1549.1705 3.5304 0.0000 35343.7738 -53150.8144 309.6602 -88494.5882 -52969.1481 308.7554 -12046.6809 331.0979 454554.6492 5.5979 6.9624 SMD 3676900 -19.2361 -11.9536 -31.4698 0 -0 5.47809 PRESSURE: 3676900 -11660.6 -397.43 -366.748 -397.43 -11568.4 -322.406 -362.747 -333.387 -13197.1 GPRESSURE: 3676900 647.18 -421.057 -224.877 -270.542 562.612 -192.495 -147.937 -99.3995 -1041.73 PRESSAVG: 3676900 665.66 -132.037 -106.572 -132.037 557.035 -100.844 -96.6108 -115.956 -1165.25 GPRESSAVG: 3676900 664.386 -134.908 -102.023 -139.692 549.005 -103.673 -91.2137 -108.345 -1162.24 ENERGY: 3676900 6261.4231 12249.2634 4999.4581 252.2846 -113163.3604 1038.7030 3.4516 0.0000 35175.8363 -53182.9403 308.1888 -88358.7765 -52993.6705 308.8759 -12141.9960 56.0190 456176.8662 19.1485 17.0501 SMD 3677000 -18.8389 -11.6946 -31.7304 0 -0 23.5091 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3677000 -11136.3 -164.681 -95.7505 -164.681 -11340.9 -268.653 -96.8308 -272.891 -13286.5 GPRESSURE: 3677000 934.425 -97.9118 -179.027 -131.502 672.122 -205.893 72.9642 -254.299 -1107.97 PRESSAVG: 3677000 617.572 -94.5067 -122.009 -94.5067 493.849 -110.936 -123.53 -117.507 -1126.2 GPRESSAVG: 3677000 613.704 -96.5817 -130.034 -83.1288 495.291 -104.657 -127.393 -121.109 -1128.37 TIMING: 3677000 CPU: 85583.9, 0.0231308/step Wall: 85583.9, 0.0231308/step, 14.9258 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3677000 6304.6839 12192.1884 4968.2962 241.3413 -113313.6973 1281.4278 2.8901 0.0000 35229.1234 -53093.7461 308.6557 -88322.8695 -52909.1853 308.6538 -11921.2271 166.1917 455742.9223 -4.9259 -6.4565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3677000 WRITING COORDINATES TO DCD FILE AT STEP 3677000 WRITING COORDINATES TO RESTART FILE AT STEP 3677000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3677000 FINISHED WRITING RESTART VELOCITIES SMD 3677100 -18.8072 -12.0157 -32.0328 0 -0 44.454 PRESSURE: 3677100 -11120.6 41.9499 269.799 41.9499 -11572.5 -95.7455 269.968 -85.629 -13260 GPRESSURE: 3677100 816.074 -52.8993 117.058 127.661 470.057 -120.093 181.281 -218.751 -1186.25 PRESSAVG: 3677100 787.651 -96.9186 47.7169 -96.9186 435.074 83.3613 44.2454 85.8711 -1166.71 GPRESSAVG: 3677100 779.156 -98.2174 48.7143 -93.306 445.419 84.4277 43.8745 90.0217 -1161.13 ENERGY: 3677100 6284.2421 12221.3820 4974.2447 258.0437 -113542.9236 1347.8868 2.7581 0.0000 35342.5111 -53111.8551 309.6491 -88454.3662 -52921.7103 309.2966 -11984.3903 33.2947 454492.8389 18.6703 21.1494 SMD 3677200 -18.7242 -12.1719 -31.8672 0 -0 32.8792 PRESSURE: 3677200 -11863.9 18.6395 57.1474 18.6395 -11228.9 -261.23 60.4226 -259.817 -12830.7 GPRESSURE: 3677200 548.728 -19.88 -66.1097 -51.052 590.766 -104.826 137.316 -7.48523 -830.876 PRESSAVG: 3677200 664.46 -25.7432 2.52099 -25.7432 551.158 -85.4452 5.64861 -79.0379 -1211.85 GPRESSAVG: 3677200 678.958 -27.6971 5.46653 -33.2678 550.382 -90.4193 7.64054 -80.8274 -1215.23 ENERGY: 3677200 6373.2689 12322.7104 4947.1751 234.0924 -113401.6382 1198.7385 2.0307 0.0000 35214.4159 -53109.2063 308.5268 -88323.6221 -52925.5350 308.3507 -11974.4831 102.8729 455119.1843 1.2572 4.7044 SMD 3677300 -18.8287 -12.0928 -31.3433 0 0 -3.59237 PRESSURE: 3677300 -11939.3 183.778 213.951 183.778 -12807.5 -108.822 210.117 -109.913 -13709.4 GPRESSURE: 3677300 363.248 -92.8045 30.1429 -61.639 -138.902 48.8428 75.6227 103.651 -1512.32 PRESSAVG: 3677300 679.941 -78.5727 37.7065 -78.5727 449.779 14.3347 36.0568 11.5456 -1187.97 GPRESSAVG: 3677300 683.818 -77.9854 34.3505 -68.7138 454.393 16.2929 45.1002 15.0548 -1192.86 ENERGY: 3677300 6423.4810 12216.4896 5032.6430 235.9494 -113106.8509 865.5771 1.5402 0.0000 35214.2593 -53116.9114 308.5254 -88331.1707 -52937.6034 308.9578 -12818.7279 -429.3258 455588.2522 -19.4179 -18.2160 SMD 3677400 -18.9287 -12.1341 -30.8667 0 0 -36.7726 PRESSURE: 3677400 -11953.8 233.714 -196.785 233.714 -11843.1 -154.807 -206.044 -159.295 -14195.5 GPRESSURE: 3677400 411.042 281.323 -127.949 140.423 333.713 12.5479 -164.84 -53.9846 -1685.08 PRESSAVG: 3677400 730.68 -61.7062 107.747 -61.7062 561.784 -20.0049 96.1526 -23.5089 -1330.41 GPRESSAVG: 3677400 724.773 -50.5279 100.912 -66.0101 558.553 -14.6999 98.4588 -25.2708 -1325.65 ENERGY: 3677400 6313.7828 12294.2335 4990.9248 258.8602 -113155.5687 1044.6816 1.3507 0.0000 35188.3025 -53063.4327 308.2980 -88251.7352 -52875.9973 308.8783 -12664.1271 -313.4420 455146.6323 -12.6472 -14.1080 SMD 3677500 -19.089 -12.0162 -30.78 0 0 -42.8673 PRESSURE: 3677500 -11960.4 -66.8927 -65.3362 -66.8927 -11791.4 -127.684 -55.0517 -132.974 -13739.1 GPRESSURE: 3677500 647.958 71.4434 13.5657 -77.3324 669.794 81.8993 -123.638 -253.363 -1431.24 PRESSAVG: 3677500 731.261 39.0144 -37.0972 39.0144 526.364 -32.0965 -36.2912 -36.6886 -1279.06 GPRESSAVG: 3677500 730.106 29.8429 -20.456 48.563 518.936 -33.3467 -43.3788 -32.382 -1282.03 ENERGY: 3677500 6392.6294 12272.8178 5003.0144 249.0122 -113205.6245 1097.6130 1.9889 0.0000 35240.1834 -52948.3654 308.7526 -88188.5487 -52771.0565 309.1829 -12496.9677 -37.8308 455441.9372 -7.1440 -10.9952 SMD 3677600 -18.8921 -12.3292 -30.6725 0 0 -50.4089 PRESSURE: 3677600 -11556.4 -24.9092 -22.9604 -24.9092 -11612 -256.745 -21.66 -252.413 -13606.9 GPRESSURE: 3677600 783.661 213.685 -147.115 14.5883 704.116 -40.109 33.7976 -210.085 -1286.02 PRESSAVG: 3677600 665.326 60.4659 70.8005 60.4659 518.666 -89.1134 75.8629 -92.2442 -1149.39 GPRESSAVG: 3677600 668.184 63.5207 68.3998 38.7957 516.532 -94.574 79.1592 -101.034 -1148.27 ENERGY: 3677600 6395.8382 12284.8727 4964.2933 220.9686 -113168.5058 1187.4359 1.6627 0.0000 35133.7834 -52979.6510 307.8204 -88113.4344 -52792.4753 309.1591 -12258.4309 67.2537 455612.5510 11.5348 12.1498 SMD 3677700 -18.812 -12.2468 -30.7597 0 0 -44.415 PRESSURE: 3677700 -10948.5 28.8165 -99.1306 28.8165 -11419.4 -258.461 -88.18 -253.235 -12990.3 GPRESSURE: 3677700 1102.54 129.356 -32.6279 184.557 583.929 -158.349 -4.2537 -60.7612 -971.896 PRESSAVG: 3677700 703.633 96.9906 -13.8907 96.9906 494.181 -44.0748 -3.59561 -39.0994 -1261.31 GPRESSAVG: 3677700 690.267 87.7795 -24.3236 104.785 492.339 -40.4272 -1.2194 -37.8202 -1264.65 ENERGY: 3677700 6401.5894 12225.7490 4992.1577 240.6977 -113377.0056 1327.1748 1.0525 0.0000 35257.1259 -52931.4587 308.9010 -88188.5846 -52751.9547 309.6649 -11786.0595 238.1926 454533.1501 -21.1636 -27.3465 SMD 3677800 -19.5663 -11.8443 -30.4433 0 0 -66.4686 PRESSURE: 3677800 -11346.7 185.84 -23.3548 185.84 -11512.8 -86.7056 -23.4822 -87.2113 -13282.3 GPRESSURE: 3677800 733.141 158.951 -6.11076 210.864 430.252 -147.461 140.234 38.5147 -1128.94 PRESSAVG: 3677800 846.903 -19.8106 20.6515 -19.8106 496.253 -90.5461 27.0302 -85.1732 -1151.07 GPRESSAVG: 3677800 852.988 -6.79908 19.907 -22.6445 491.851 -92.5341 27.2368 -83.1076 -1156.32 ENERGY: 3677800 6281.4938 12132.5350 4996.4038 251.6242 -113231.8804 1229.6336 2.0157 0.0000 35433.4149 -52904.7594 310.4455 -88338.1743 -52708.0226 309.8227 -12047.2801 11.4830 456108.5602 64.0273 62.8409 SMD 3677900 -19.005 -11.6487 -30.715 0 0 -47.6604 PRESSURE: 3677900 -11252.5 450.976 -37.9567 450.976 -11088.6 -277.87 -27.2896 -279.602 -12925.8 GPRESSURE: 3677900 412.883 274.386 19.9132 290.32 749.391 -39.6728 -37.3121 -78.316 -753.899 PRESSAVG: 3677900 667.138 96.5423 6.4114 96.5423 391.037 22.9127 13.4718 24.5281 -1164.86 GPRESSAVG: 3677900 667.715 88.3369 9.66492 100.206 396.752 29.9459 2.10695 31.8906 -1163.04 ENERGY: 3677900 6184.9409 12322.7892 5008.5074 232.3499 -113201.8206 1026.1619 1.8284 0.0000 35449.7897 -52975.4532 310.5890 -88425.2429 -52785.0432 309.5341 -11755.6625 136.1250 456667.7404 -35.5633 -32.8575 SMD 3678000 -18.106 -12.1201 -31.1144 0 0 -19.9795 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3678000 -10727 259.841 -39.741 259.841 -11618.8 74.67 -34.691 71.2059 -13451.1 GPRESSURE: 3678000 971.715 149.88 -34.2813 233.272 428.342 192.712 -72.1388 39.546 -1265.66 PRESSAVG: 3678000 703.767 67.7439 42.1165 67.7439 391.145 66.977 48.9976 65.247 -1150.01 GPRESSAVG: 3678000 711.64 68.476 27.7404 55.3124 392.17 54.4803 52.0695 60.9117 -1142.81 TIMING: 3678000 CPU: 85607, 0.0230686/step Wall: 85607, 0.0230686/step, 14.8793 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3678000 6358.8138 12270.3677 5022.8145 250.7918 -113171.2914 1162.9246 1.2132 0.0000 35215.6675 -52888.6983 308.5378 -88104.3658 -52695.5044 309.2096 -11932.2789 44.7977 456495.0639 -18.3649 -12.9991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3678000 WRITING COORDINATES TO DCD FILE AT STEP 3678000 WRITING COORDINATES TO RESTART FILE AT STEP 3678000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3678000 FINISHED WRITING RESTART VELOCITIES SMD 3678100 -18.0278 -12.2458 -31.0002 0 0 -27.9882 PRESSURE: 3678100 -11940 319.74 -20.8436 319.74 -11672.7 -105.247 -26.1794 -111.27 -13473.3 GPRESSURE: 3678100 350.75 226.542 -221.901 103.639 478.403 -168.599 -212.244 -76.1123 -1006.53 PRESSAVG: 3678100 716.58 -1.59632 2.2313 -1.59632 534.169 23.4662 2.14984 16.431 -1180.04 GPRESSAVG: 3678100 716.221 6.05506 15.8735 -1.14172 543.898 28.1354 -10.476 20.981 -1179.6 ENERGY: 3678100 6308.9011 12335.2486 4980.2836 237.7269 -113312.9114 1186.0840 1.4135 0.0000 35392.4172 -52870.8364 310.0863 -88263.2536 -52691.2124 309.1305 -12362.0201 -59.1264 456432.6648 23.5693 26.8395 SMD 3678200 -18.5563 -11.9997 -30.7489 0 0 -45.5159 PRESSURE: 3678200 -11385.9 49.2373 324.316 49.2373 -11904.2 5.0674 327.551 3.65276 -13204.7 GPRESSURE: 3678200 904.978 119.397 133.982 6.29 435.059 -70.7174 -37.3402 71.3107 -1086.25 PRESSAVG: 3678200 653.64 146.342 -32.1043 146.342 533.877 42.4544 -34.003 37.2496 -1095.12 GPRESSAVG: 3678200 655.962 141.284 -29.7353 147.007 524.977 42.7235 -33.0666 30.7124 -1096.58 ENERGY: 3678200 6364.3913 12356.1198 5006.2190 251.0765 -113371.3382 1381.9542 2.7777 0.0000 35183.7426 -52825.0571 308.2581 -88008.7998 -52645.0300 309.6033 -12164.9386 84.5965 456258.9825 30.8004 28.1191 SMD 3678300 -19.0899 -11.8125 -30.6277 0 0 -54.0038 PRESSURE: 3678300 -11687.9 -93.9503 189.932 -93.9503 -11856.4 -174.686 205.262 -180.448 -13107.5 GPRESSURE: 3678300 683.378 -256.456 81.4189 -68.4139 585.388 -172.707 -159.773 -5.31816 -1181.26 PRESSAVG: 3678300 656.507 -6.17942 100.768 -6.17942 430.325 38.488 113.197 35.8665 -1177.51 GPRESSAVG: 3678300 653.975 -8.89618 89.665 7.8875 433.6 39.7323 122.379 34.359 -1182.76 ENERGY: 3678300 6323.8672 12266.7925 5028.4335 228.8561 -113269.1333 1184.8663 3.5208 0.0000 35439.5101 -52793.2868 310.4989 -88232.7969 -52601.5610 310.0263 -12217.3003 29.1686 456743.8212 -30.2247 -31.7290 SMD 3678400 -19.299 -12.3296 -30.8784 0 0 -36.656 PRESSURE: 3678400 -11351.7 238.19 212.532 238.19 -11554.3 -153.717 250.011 -159.168 -13614.8 GPRESSURE: 3678400 1027.9 80.1149 -7.46238 180.573 469.367 -85.1637 63.3148 -10.0123 -1399.01 PRESSAVG: 3678400 711.823 109.129 55.188 109.129 490.21 -108.986 77.4107 -116.715 -1173.55 GPRESSAVG: 3678400 715.637 101.375 52.9631 103.724 484.485 -111.052 76.0096 -112.294 -1165.35 ENERGY: 3678400 6400.8025 12215.0255 5039.2503 241.7505 -113207.3028 1167.2536 3.8220 0.0000 35330.7257 -52808.6727 309.5458 -88139.3984 -52626.8709 310.1530 -12173.6386 32.7555 456493.4766 9.4951 11.5917 SMD 3678500 -19.3849 -12.1503 -30.6666 0 0 -51.4419 PRESSURE: 3678500 -12123.2 -108.012 7.67012 -108.012 -12009.7 -139.187 42.6249 -146.108 -13408 GPRESSURE: 3678500 323.867 2.26788 -79.1933 135.857 371.884 -172.091 -100.928 -7.21625 -1397.41 PRESSAVG: 3678500 682.308 142.389 1.79164 142.389 427.041 -36.2883 35.3661 -45.8068 -1115.03 GPRESSAVG: 3678500 678.696 149.488 11.8673 133.146 432.049 -44.0931 36.361 -43.9018 -1115.75 ENERGY: 3678500 6435.7394 12185.5297 5048.2528 222.7747 -113314.7310 1119.9216 3.5233 0.0000 35412.7025 -52886.2871 310.2641 -88298.9896 -52697.2648 310.0671 -12513.5972 -233.8877 456249.2026 -1.8921 -1.6668 SMD 3678600 -19.438 -12.2008 -30.5937 0 0 -56.5786 PRESSURE: 3678600 -11958.5 67.9103 -76.0247 67.9103 -11598.5 -17.9668 -63.102 -28.9061 -13105.7 GPRESSURE: 3678600 812.2 -44.5947 -164.197 156.013 726.275 -18.2964 -131.503 -66.818 -1034.32 PRESSAVG: 3678600 678.872 147.755 -9.7352 147.755 510.673 -17.2135 11.9817 -25.7774 -1128.31 GPRESSAVG: 3678600 680.445 143.004 -5.69834 157.557 514.817 -8.05603 0.684603 -29.4179 -1131.08 ENERGY: 3678600 6412.4762 12246.2414 5057.4146 223.5296 -113559.8149 1442.0157 2.6975 0.0000 35334.6906 -52840.7493 309.5806 -88175.4400 -52655.0592 310.3082 -12220.9198 168.0510 456230.6371 20.4103 21.3935 SMD 3678700 -18.9844 -12.3414 -30.6857 0 0 -50.2567 PRESSURE: 3678700 -11888.2 176.963 58.5282 176.963 -11921.9 66.1092 76.4775 53.4888 -13435.8 GPRESSURE: 3678700 675.48 452.674 -52.305 164.944 339.032 8.96 90.5013 30.8934 -1326.75 PRESSAVG: 3678700 672.295 116.09 -68.1085 116.09 419.811 35.5612 -51.2715 21.449 -1097.27 GPRESSAVG: 3678700 660.545 120.836 -77.4358 109.164 421.01 38.7434 -43.7083 18.3358 -1086.94 ENERGY: 3678700 6434.1992 12237.6649 5012.8605 247.0811 -113367.9266 1336.1149 4.9048 0.0000 35251.7218 -52843.3794 308.8537 -88095.1012 -52655.3182 310.0661 -12415.2597 -104.0779 456691.2463 -1.7222 -1.7962 SMD 3678800 -19.2902 -12.5307 -30.5542 0 0 -59.4607 PRESSURE: 3678800 -11443.6 73.9661 44.013 73.9661 -11478.5 -34.1338 68.0887 -45.7354 -13520 GPRESSURE: 3678800 756.474 131.691 2.46023 158.14 641.095 140.571 66.4295 -25.6744 -1506.21 PRESSAVG: 3678800 719.235 217.918 45.795 217.918 337.896 -36.8052 68.9887 -50.7829 -1065.13 GPRESSAVG: 3678800 718.226 211.591 56.9996 224.282 326.949 -38.814 65.5354 -44.7758 -1067.02 ENERGY: 3678800 6386.0231 12296.5444 5061.1565 248.9153 -113329.2994 1160.1913 5.1591 0.0000 35306.6458 -52864.6639 309.3349 -88171.3097 -52678.2004 309.8369 -12147.3666 -36.2127 456216.1382 -2.6657 -7.2807 SMD 3678900 -19.7342 -12.3548 -30.1541 0 0 -87.3267 PRESSURE: 3678900 -11917 161.08 517.83 161.08 -12202.5 -44.5088 526.806 -57.6592 -13539.4 GPRESSURE: 3678900 310.413 279.95 269.565 123.966 55.4873 -30.1169 140.35 78.503 -1738.63 PRESSAVG: 3678900 785.321 146.259 38.4546 146.259 457.319 45.9198 56.5736 32.8543 -1131.13 GPRESSAVG: 3678900 794.581 165.606 33.5143 138.628 463.306 38.6823 57.3679 25.0512 -1146.79 ENERGY: 3678900 6398.0718 12284.2245 5028.6230 265.1218 -113123.5564 971.0684 3.4692 0.0000 35274.5002 -52898.4775 309.0532 -88172.9777 -52711.3644 310.2015 -12552.9818 -457.5776 455679.8875 37.1705 37.0310 SMD 3679000 -19.7523 -12.4835 -30.3362 0 0 -74.7423 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3679000 -11300.8 311.685 262.506 311.685 -11090.3 -14.8343 260.632 -25.7077 -12207.4 GPRESSURE: 3679000 1073.29 200.872 272.437 98.892 879.778 -103.294 152.15 38.0741 -345.993 PRESSAVG: 3679000 623.318 175.697 91.437 175.697 301.773 -29.4491 94.5133 -41.2923 -1016.73 GPRESSAVG: 3679000 623.613 168.221 89.8339 177.153 304.371 -31.2565 92.2165 -37.6938 -1010.01 TIMING: 3679000 CPU: 85630.1, 0.0231164/step Wall: 85630.1, 0.0231164/step, 14.9037 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3679000 6367.7673 12190.7438 4972.7646 256.9087 -113269.0667 1230.1513 2.2425 0.0000 35306.9216 -52941.5670 309.3373 -88248.4886 -52758.1737 309.4348 -11532.8140 535.6933 455427.9990 -30.5455 -27.3412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3679000 WRITING COORDINATES TO DCD FILE AT STEP 3679000 WRITING COORDINATES TO RESTART FILE AT STEP 3679000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3679000 FINISHED WRITING RESTART VELOCITIES SMD 3679100 -20.1017 -12.8963 -30.9184 0 0 -34.3636 PRESSURE: 3679100 -12074.6 317.131 19.2226 317.131 -11632.2 -40.7474 11.2739 -52.4436 -13591.9 GPRESSURE: 3679100 355.598 245.007 68.4722 72.888 201.876 56.0487 201.012 -20.8708 -1784.81 PRESSAVG: 3679100 582.08 203.12 -25.0118 203.12 456.867 3.74498 -27.2951 -9.46103 -1035.85 GPRESSAVG: 3679100 580.59 200.803 -15.0474 209.424 449.592 2.31286 -23.0694 -2.30883 -1030.13 ENERGY: 3679100 6368.5921 12239.3196 4953.8944 259.2076 -113150.7178 1107.8185 2.5391 0.0000 35396.9211 -52822.4254 310.1258 -88219.3465 -52635.1113 309.5682 -12432.9160 -409.1125 455474.8012 1.0311 0.0190 SMD 3679200 -20.0141 -13.2288 -30.8869 0 0 -36.6197 PRESSURE: 3679200 -11692.9 30.6873 472.936 30.6873 -11738.2 92.8762 460.688 85.0697 -13387.6 GPRESSURE: 3679200 702.358 -88.7437 500.891 71.2311 401.949 207.772 396.005 26.5985 -1018.02 PRESSAVG: 3679200 675.566 155.089 117.718 155.089 428.555 121.562 105.808 108.745 -1035.41 GPRESSAVG: 3679200 679.309 160.543 108.924 147.692 433.958 132.851 109.039 105.236 -1032.06 ENERGY: 3679200 6344.9553 12180.7777 4953.8114 258.3671 -113112.2804 1051.4177 3.4614 0.0000 35401.5905 -52917.8993 310.1667 -88319.4898 -52727.9395 310.1049 -12272.8740 28.7607 454910.0310 22.9052 27.0701 SMD 3679300 -19.6767 -12.9612 -30.5414 0 0 -60.6953 PRESSURE: 3679300 -12091.7 110.747 -117.915 110.747 -12461 130.588 -112.576 126.175 -13632.5 GPRESSURE: 3679300 418.435 270.169 -28.0406 122.7 -250.391 -25.626 -288.141 -9.68165 -1484.57 PRESSAVG: 3679300 689.482 234.614 51.8829 234.614 373.19 12.0729 52.6101 4.98283 -1018 GPRESSAVG: 3679300 687.398 235.248 55.434 242.884 365.95 12.2411 48.1973 -4.08433 -1023.2 ENERGY: 3679300 6541.7559 12185.6904 5014.0145 236.9961 -113062.9170 1105.2667 2.4587 0.0000 35131.7830 -52844.9517 307.8028 -87976.7347 -52659.5574 309.0111 -12728.3833 -438.8409 456230.5530 14.8921 10.0495 SMD 3679400 -18.8701 -12.7998 -30.8245 0 0 -41.0942 PRESSURE: 3679400 -11817.3 377.926 43.4899 377.926 -11866.2 9.37879 39.1523 9.42398 -13104.2 GPRESSURE: 3679400 538.355 221.381 -85.1846 212.951 212.596 186.401 -78.8067 -135.012 -1053.44 PRESSAVG: 3679400 813.175 65.4119 -8.1309 65.4119 360.377 14.9675 -7.92503 14.045 -1141.14 GPRESSAVG: 3679400 814.651 61.4026 -15.1935 57.5193 364.658 13.997 -2.81704 18.1485 -1146.14 ENERGY: 3679400 6297.6038 12242.2621 5050.7984 232.6429 -113252.6893 1219.1374 1.5883 0.0000 35299.2744 -52909.3820 309.2703 -88208.6564 -52723.0425 309.1734 -12262.5687 -100.8296 455614.4384 10.8023 11.0554 SMD 3679500 -18.7322 -12.4842 -30.8915 0 0 -36.5089 PRESSURE: 3679500 -11375.6 403.635 -313.488 403.635 -11511.4 -53.5248 -310.865 -52.7668 -13035.8 GPRESSURE: 3679500 983.376 234.702 -254.09 355.737 674.765 -76.6385 -160.513 27.889 -881.225 PRESSAVG: 3679500 623.198 124.726 -83.5357 124.726 344.708 -62.0203 -82.8043 -60.1349 -1039.27 GPRESSAVG: 3679500 618.408 114.291 -72.3262 140.984 347.243 -52.7292 -88.8466 -64.9425 -1038.63 ENERGY: 3679500 6388.3224 12190.8390 5006.9001 259.9419 -113475.1325 1436.9079 2.1802 0.0000 35344.4398 -52845.6012 309.6660 -88190.0411 -52659.8425 309.2874 -11974.2964 258.9718 456316.3589 -23.7869 -24.3257 SMD 3679600 -18.8888 -12.1635 -30.7484 0 0 -46.5234 PRESSURE: 3679600 -11936.2 7.92683 -156.795 7.92683 -11566.6 -43.0702 -137.282 -45.2898 -12897.6 GPRESSURE: 3679600 650.4 18.1896 -3.15183 52.8721 685.606 179.824 -205.859 144.887 -794.392 PRESSAVG: 3679600 632.021 40.9499 -17.5899 40.9499 464.712 -68.9136 -6.29752 -67.614 -1095.7 GPRESSAVG: 3679600 630.031 59.6013 -9.72874 30.4491 466.875 -77.0838 2.07346 -60.9351 -1094.92 ENERGY: 3679600 6412.1439 12214.5558 5020.5276 267.4868 -113545.2186 1545.3106 4.5485 0.0000 35261.0701 -52819.5754 308.9356 -88080.6455 -52635.8043 310.6598 -12133.4800 180.5377 455862.6823 0.3453 0.6622 SMD 3679700 -18.9857 -12.2858 -30.6989 0 0 -50.0336 PRESSURE: 3679700 -11240.9 -322.562 -43.7016 -322.562 -11497.1 -183.383 -33.1568 -196.122 -12591.8 GPRESSURE: 3679700 707.914 -17.5343 -23.4414 -202.016 497.29 8.05277 1.16008 -152.003 -776.737 PRESSAVG: 3679700 666.491 17.1857 -62.0633 17.1857 326.874 1.62842 -42.8173 -4.10704 -1045.22 GPRESSAVG: 3679700 663.617 6.00568 -71.1611 31.6181 324.519 6.07607 -46.3586 -5.2112 -1048.15 ENERGY: 3679700 6366.2184 12136.7205 5043.5138 246.5039 -113283.9112 1266.0436 4.0166 0.0000 35424.9248 -52795.9697 310.3712 -88220.8945 -52614.3606 310.7951 -11776.5832 142.8226 455955.3563 -17.2840 -20.0033 SMD 3679800 -19.4454 -11.9192 -30.9467 0 0 -32.8877 PRESSURE: 3679800 -11175.1 370.278 23.2853 370.278 -11951.6 -336.632 34.7913 -345.159 -13593.9 GPRESSURE: 3679800 802.432 281.066 249.113 190.836 378.589 -129.884 158.898 -205.819 -1581.54 PRESSAVG: 3679800 692.752 101.784 53.1409 101.784 347.052 -89.465 67.8212 -99.4144 -1058.44 GPRESSAVG: 3679800 695.382 106.782 58.1094 93.8741 349.037 -90.2326 64.2027 -94.5516 -1056.17 ENERGY: 3679800 6414.4736 12341.2760 5006.1630 223.0025 -113200.0753 1225.9936 3.5058 0.0000 35237.9589 -52747.7017 308.7331 -87985.6606 -52561.6627 310.2970 -12240.1893 -133.5048 456145.4011 -6.2125 -3.9180 SMD 3679900 -20.275 -11.4394 -31.208 0 0 -14.7996 PRESSURE: 3679900 -11358.5 -2.19799 -30.279 -2.19799 -12204.9 154.303 -7.03127 141.982 -13261.7 GPRESSURE: 3679900 803.858 -119.335 -38.4951 201.162 36.9767 132.298 41.5148 143.281 -1135.29 PRESSAVG: 3679900 779.162 165.278 33.5556 165.278 279.066 -78.5263 50.1464 -88.0969 -990.658 GPRESSAVG: 3679900 784.219 168.44 28.2234 160.017 278.525 -78.4825 50.916 -88.037 -989.831 ENERGY: 3679900 6454.1786 12236.8199 5031.0774 230.7017 -112804.9572 1037.8195 3.1980 0.0000 35068.6796 -52742.4826 307.2500 -87811.1622 -52562.5653 310.0942 -12275.0370 -98.1508 456721.7520 22.5237 24.3044 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3680000 -20.399 -11.8002 -31.0765 0 0 -24.0078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3680000 -11815.5 74.1313 -171.425 74.1313 -11999.8 -335.534 -151.991 -343.368 -13108.2 GPRESSURE: 3680000 345.187 62.7272 60.1305 199.591 221.417 -91.0091 61.7344 -189.387 -999.991 PRESSAVG: 3680000 585.515 134.152 -28.6983 134.152 387.541 -41.5841 -7.79145 -49.8239 -1017.43 GPRESSAVG: 3680000 591.659 128.383 -28.3347 138.402 381.161 -46.7206 -1.09459 -44.6201 -1022.3 TIMING: 3680000 CPU: 85653.2, 0.0231141/step Wall: 85653.2, 0.0231141/step, 14.8958 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680000 6410.7025 12257.2906 4933.4210 253.5895 -113217.9275 1292.8940 3.3927 0.0000 35257.7682 -52808.8691 308.9066 -88066.6373 -52625.7363 309.9127 -12307.8690 -144.4623 456777.3980 -14.7914 -16.4942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3680000 WRITING COORDINATES TO DCD FILE AT STEP 3680000 WRITING COORDINATES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART VELOCITIES SMD 3680100 -20.4322 -11.8596 -31.2039 0 0 -15.2249 PRESSURE: 3680100 -11555.1 122.292 -20.2888 122.292 -11740.6 -331.878 6.51468 -332.514 -12969.8 GPRESSURE: 3680100 816.443 98.9438 72.5712 -97.5205 458.867 -213.802 61.8721 -241.239 -1114.68 PRESSAVG: 3680100 762.666 184.174 -14.4257 184.174 322.541 -120.387 4.46879 -125.424 -1088.14 GPRESSAVG: 3680100 760.972 187.321 -8.63316 183.04 328.279 -131.628 0.21948 -133.715 -1083.24 ENERGY: 3680100 6420.5957 12247.9416 4994.8290 249.0987 -113078.4252 1153.5756 2.7660 0.0000 35184.0864 -52825.5324 308.2611 -88009.6188 -52642.4409 310.1199 -12088.4851 53.5422 456980.3590 -0.9786 2.0022 SMD 3680200 -20.3315 -11.6406 -31.1499 0 0 -19.0465 PRESSURE: 3680200 -12037.4 -169.449 -410.378 -169.449 -11495.4 -477.842 -390.315 -484.913 -13079.7 GPRESSURE: 3680200 654.333 4.97198 -79.2388 73.844 789.002 -290.876 -264.139 -242.187 -1068.29 PRESSAVG: 3680200 572.252 64.3248 8.76258 64.3248 408.589 -92.3608 31.3463 -94.204 -1036.61 GPRESSAVG: 3680200 569.702 62.7275 13.6446 68.0375 407.559 -82.6446 29.9604 -88.1658 -1031.11 ENERGY: 3680200 6333.6450 12242.1944 4999.4586 246.7269 -113334.4917 1500.7177 2.5931 0.0000 35159.5739 -52849.5821 308.0463 -88009.1560 -52663.9328 309.4574 -12204.1541 125.0142 456483.3647 -18.5904 -17.9513 LDB: ============= START OF LOAD BALANCING ============== 85702.2 LDB: ============== END OF LOAD BALANCING =============== 85702.2 SMD 3680300 -20.1569 -11.5982 -31.1883 0 0 -16.4458 PRESSURE: 3680300 -12113.5 67.1915 -250.561 67.1915 -11883.6 -268.23 -242.957 -278.869 -13156.7 GPRESSURE: 3680300 392.956 -24.0333 -28.9467 40.8129 339.522 -75.0277 -108.431 -225.985 -1094.98 PRESSAVG: 3680300 612.754 39.4725 -22.3441 39.4725 360.311 -81.8006 -12.556 -91.9985 -1068.27 GPRESSAVG: 3680300 614.652 39.8774 -32.0874 35.5141 363.326 -75.5547 -7.84751 -97.8114 -1077.76 ENERGY: 3680300 6426.0693 12175.4246 4990.6256 248.0236 -113225.8599 1172.7120 3.4482 0.0000 35319.6460 -52889.9106 309.4488 -88209.5566 -52707.0534 309.7705 -12384.5944 -120.8345 455974.5507 -31.7350 -33.2594 LDB: ============= START OF LOAD BALANCING ============== 85704.6 LDB: TIME 85704.6 LOAD: AVG 1.55033 MAX 1.58858 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26712 LDB: TIME 85704.6 LOAD: AVG 1.55033 MAX 1.58858 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26712 LDB: ============== END OF LOAD BALANCING =============== 85704.6 SMD 3680400 -19.4708 -11.5789 -31.2413 0 0 -12.8334 PRESSURE: 3680400 -11956.6 -53.5566 -136.546 -53.5566 -12037.6 104.972 -140.364 90.0356 -12727.4 GPRESSURE: 3680400 563.619 25.5048 -104.223 50.4724 415.023 85.8472 -117.371 -54.5961 -842.559 PRESSAVG: 3680400 692.403 85.16 -90.5006 85.16 390.17 -76.0539 -86.2696 -88.4486 -1058.37 GPRESSAVG: 3680400 678.326 80.6245 -92.4868 76.2263 396.871 -83.2526 -93.4173 -90.6244 -1050.22 ENERGY: 3680400 6287.5123 12142.6289 5016.5630 248.8862 -113025.3499 945.5541 3.2481 0.0000 35535.7514 -52845.2059 311.3422 -88380.9573 -52659.6935 309.7952 -12240.5173 45.3609 456492.4129 8.0662 8.3271 SMD 3680500 -19.1927 -11.8032 -31.6573 0 -0 16.0003 PRESSURE: 3680500 -11962.4 168.727 151.346 168.727 -12293.2 -15.6382 153.548 -26.1912 -13725.4 GPRESSURE: 3680500 454.276 341.432 73.6293 133.001 66.1298 -94.0908 33.2764 -55.3401 -1652.42 PRESSAVG: 3680500 562.734 2.2192 8.54405 2.2192 386.549 -56.8389 6.39511 -67.5721 -938.437 GPRESSAVG: 3680500 570.501 9.43824 0.343414 5.91155 377.02 -53.1742 14.7108 -66.1904 -937.95 ENERGY: 3680500 6420.9213 12205.0861 4977.9701 245.2034 -113120.0615 1215.6102 1.5351 0.0000 35202.2082 -52851.5272 308.4199 -88053.7354 -52662.2364 309.5621 -12660.3625 -377.3395 457595.6371 3.6155 3.1902 SMD 3680600 -19.1992 -11.9119 -31.9508 0 -0 36.3246 PRESSURE: 3680600 -11122.6 -211.284 -191.741 -211.284 -12111 -127.774 -186.267 -128.072 -13320.5 GPRESSURE: 3680600 805.155 -117.879 -71.5133 -64.2763 412.51 -288.976 -137.198 -147.407 -1319.81 PRESSAVG: 3680600 707.475 -3.2077 26.0802 -3.2077 420.68 10.0185 29.0072 2.80741 -1088.36 GPRESSAVG: 3680600 692.985 -6.18053 41.599 -2.68693 424.232 1.30928 19.5532 10.4235 -1084.22 ENERGY: 3680600 6429.0646 12291.1272 5064.2986 229.5620 -113059.2225 1135.8763 0.9129 0.0000 34952.6523 -52955.7285 306.2334 -87908.3808 -52778.3419 309.1049 -12184.7305 -34.0477 457505.2791 13.2643 10.9978 SMD 3680700 -19.1165 -12.2718 -31.8846 0 0 31.6536 PRESSURE: 3680700 -12234.8 84.8068 -107.842 84.8068 -12426.1 111.588 -98.1262 104.291 -13715 GPRESSURE: 3680700 105.394 1.49062 70.9758 -21.4112 -126.919 156.286 -75.319 193.729 -1649.28 PRESSAVG: 3680700 609.177 -29.5742 -63.1502 -29.5742 379.23 -114.648 -59.39 -118.061 -981.081 GPRESSAVG: 3680700 618.563 -37.469 -58.3267 -22.3991 379.655 -112.539 -54.6602 -123.921 -995.765 ENERGY: 3680700 6423.4945 12199.7873 5030.0877 256.0523 -113013.1837 972.8248 1.5390 0.0000 35151.9391 -52977.4590 307.9794 -88129.3981 -52793.4080 308.9895 -12791.9721 -556.9345 457566.6583 2.4420 0.8176 SMD 3680800 -19.4414 -12.4677 -31.6933 0 0 18.2953 PRESSURE: 3680800 -11289.1 -187.378 -353.51 -187.378 -11729.3 302.735 -351.183 293.29 -13077.5 GPRESSURE: 3680800 910.882 -229.763 -313.827 -57.9392 380.956 196.839 -331.758 99.6851 -1165.43 PRESSAVG: 3680800 622.375 19.5693 49.1088 19.5693 435.349 -36.9082 56.1949 -46.3405 -1081.1 GPRESSAVG: 3680800 628.18 28.4099 28.3264 25.665 424.915 -32.6719 47.5798 -46.9712 -1080.08 ENERGY: 3680800 6401.6902 12174.1887 5023.7040 236.4324 -113128.9649 1091.7456 1.7366 0.0000 35235.8756 -52963.5918 308.7148 -88199.4674 -52782.2359 308.3020 -12031.9580 42.1372 456521.1118 -7.7929 -8.9953 SMD 3680900 -20.2423 -12.6663 -31.4188 0 0 -0.846882 PRESSURE: 3680900 -11382.7 -48.5749 -166.879 -48.5749 -11532.8 188.252 -164.229 169.69 -13056.4 GPRESSURE: 3680900 364.628 -46.1201 -272.043 -200.903 685.18 -72.3117 -212.392 74.2179 -1115.67 PRESSAVG: 3680900 600.11 -25.0147 -110.805 -25.0147 495.156 -14.9664 -107.099 -31.1185 -1098.35 GPRESSAVG: 3680900 594.167 -11.0568 -112.359 -31.6989 498.444 -7.91515 -92.9738 -33.5135 -1095.21 ENERGY: 3680900 6362.0383 12226.7171 4996.6679 250.9427 -113093.6262 1098.6506 3.1860 0.0000 35069.2941 -53086.1295 307.2553 -88155.4236 -52905.9159 308.0648 -11990.6468 -21.9541 456233.9810 -1.0274 -0.8672 SMD 3681000 -20.4491 -12.3809 -31.4128 0 0 -1.33736 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3681000 -10930.6 -266.231 13.1987 -266.231 -11715 -185.146 11.713 -206.098 -13077.6 GPRESSURE: 3681000 901.495 -166.291 -12.9912 -197.778 473.55 -64.82 -145.616 36.4916 -1071.39 PRESSAVG: 3681000 617.114 3.14034 -4.39586 3.14034 484.798 110.456 -2.79004 91.4063 -1150.35 GPRESSAVG: 3681000 622.633 -12.2685 6.25973 -0.191564 484.742 99.0642 -2.35682 94.0658 -1137.24 TIMING: 3681000 CPU: 85676.4, 0.0231445/step Wall: 85676.4, 0.0231445/step, 14.9089 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3681000 6293.2639 12231.6969 4995.5939 259.4435 -113224.1582 1221.0493 3.9991 0.0000 35097.1451 -53121.9663 307.4994 -88219.1114 -52937.4049 307.9198 -11907.7477 101.2179 456706.5361 -16.1466 -9.9554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3681000 WRITING COORDINATES TO DCD FILE AT STEP 3681000 WRITING COORDINATES TO RESTART FILE AT STEP 3681000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3681000 FINISHED WRITING RESTART VELOCITIES SMD 3681100 -20.0717 -11.8334 -31.2489 0 0 -12.7943 PRESSURE: 3681100 -10914.7 -166.145 -81.2835 -166.145 -11479.3 -236.316 -73.0648 -251.188 -12115.4 GPRESSURE: 3681100 1209.12 -209.792 -124.507 -213.525 954.222 -49.4302 -98.3876 -209.583 -5.50328 PRESSAVG: 3681100 657.467 2.38935 -62.3182 2.38935 492.459 -1.87389 -56.9811 -18.1923 -1023.07 GPRESSAVG: 3681100 657.138 -4.31635 -63.7019 9.94619 496.856 -2.69367 -68.2391 -13.8489 -1024.22 ENERGY: 3681100 6330.0777 12032.8748 5027.1319 249.5950 -113448.3004 1376.0966 1.7456 0.0000 35399.0945 -53031.6843 310.1449 -88430.7788 -52845.1302 309.1691 -11503.1383 719.2791 455129.6037 42.2848 43.2567 SMD 3681200 -19.8127 -11.3203 -31.6673 0 -0 16.2081 PRESSURE: 3681200 -11829.7 91.0918 -98.2652 91.0918 -12356 -252.346 -85.6163 -274.383 -13064.4 GPRESSURE: 3681200 328.525 -41.7838 0.00363797 116.292 -74.4741 -80.0436 -6.48326 -105.801 -953.348 PRESSAVG: 3681200 538.769 -18.0999 -8.35372 -18.0999 467.247 -10.7318 4.60488 -30.5014 -1101.88 GPRESSAVG: 3681200 546.108 -8.97888 -10.6776 -20.4307 467.755 3.52781 13.46 -31.2272 -1107.39 ENERGY: 3681200 6426.8674 12187.9580 5020.7176 233.8951 -113281.7469 1205.2979 3.4035 0.0000 35257.6512 -52945.9561 308.9056 -88203.6073 -52759.9115 309.3951 -12416.6981 -233.0988 457017.7165 -31.9535 -31.1759 SMD 3681300 -19.8759 -11.2875 -31.9812 0 -0 37.9463 PRESSURE: 3681300 -11156.9 -146.023 143.92 -146.023 -11751 43.5 149.371 16.5981 -13027.6 GPRESSURE: 3681300 1166.8 100.425 169.221 42.461 870.293 -103.233 74.1682 -169.453 -775.574 PRESSAVG: 3681300 666.848 -13.7906 -52.3479 -13.7906 403.754 101.738 -47.6287 77.4392 -1080.13 GPRESSAVG: 3681300 660.145 -13.5659 -51.9291 -18.9984 403.289 90.7838 -49.2949 71.3451 -1079.52 ENERGY: 3681300 6431.2464 12170.0614 5017.6025 254.4353 -113704.9927 1821.1826 3.4413 0.0000 35032.6688 -52974.3542 306.9345 -88007.0230 -52801.9165 309.3696 -11978.4740 420.5053 456584.8831 -3.1764 -5.3605 SMD 3681400 -19.9406 -11.4685 -31.6323 0 -0 13.6399 PRESSURE: 3681400 -12122.8 -250.339 0.523056 -250.339 -12152.5 16.8186 8.063 -2.20682 -13704.2 GPRESSURE: 3681400 254.823 -75.5686 28.7988 94.2939 -23.4689 166.76 128.855 -56.7016 -1577.89 PRESSAVG: 3681400 562.411 -3.51843 30.2591 -3.51843 548.053 28.7273 36.2125 7.94052 -1103.73 GPRESSAVG: 3681400 563.032 -5.50773 38.5377 -6.0529 538.942 29.7586 36.2553 1.16432 -1104.12 ENERGY: 3681400 6448.8743 12170.6940 5018.4625 248.7346 -113043.4138 1285.8869 1.9147 0.0000 34864.5781 -53004.2688 305.4618 -87868.8469 -52829.1194 308.7734 -12659.8030 -448.8440 457942.3881 2.2455 -0.7139 SMD 3681500 -19.8825 -11.862 -31.3542 0 0 -5.75451 PRESSURE: 3681500 -11442.3 52.9552 -520.097 52.9552 -11495.7 -360.034 -506.245 -382.72 -12634.6 GPRESSURE: 3681500 804.79 235.171 -280.831 211.713 664.055 -271.435 -141.112 -192.778 -475.049 PRESSAVG: 3681500 617.852 81.4131 -90.5009 81.4131 452.403 -21.7061 -79.7689 -41.8415 -1089.75 GPRESSAVG: 3681500 611.78 89.6156 -91.9465 80.6257 456.473 -15.1172 -77.3587 -36.7239 -1094.83 ENERGY: 3681500 6350.6669 12152.9947 5072.5762 241.1518 -113575.0635 1618.6375 2.5947 0.0000 35128.4327 -53008.0089 307.7735 -88136.4416 -52826.4392 308.6997 -11857.5366 331.2654 456287.5173 -6.4984 -8.8573 SMD 3681600 -19.7106 -12.2454 -31.35 0 0 -6.1108 PRESSURE: 3681600 -11560.7 354.327 -441.944 354.327 -11415.7 89.7009 -426.143 67.0686 -12904.5 GPRESSURE: 3681600 564.396 352.061 -165.458 281.71 310.71 -179.047 -226.002 68.6642 -1192.53 PRESSAVG: 3681600 559.392 88.4134 -44.8291 88.4134 552.682 -81.105 -31.4508 -101.583 -1056.03 GPRESSAVG: 3681600 567.46 87.2186 -42.2365 96.698 549.838 -80.3908 -30.5123 -95.3477 -1055.29 ENERGY: 3681600 6382.4242 12152.6961 5036.9805 248.8299 -112989.9884 1156.2695 2.8044 0.0000 35000.6834 -53009.3004 306.6542 -88009.9838 -52827.6596 308.3421 -11960.3217 -105.8090 456753.0922 18.6799 20.6704 SMD 3681700 -19.2505 -12.1192 -31.5045 0 -0 4.54962 PRESSURE: 3681700 -11998.9 507.049 -147.355 507.049 -11506.2 -155.748 -138.879 -170.979 -12875.9 GPRESSURE: 3681700 272.144 210.983 -111.223 476.312 147.561 -121.332 -59.2304 -120.014 -978.546 PRESSAVG: 3681700 626.773 183.744 -5.72182 183.744 354.714 -58.4085 5.4119 -80.4007 -1038.85 GPRESSAVG: 3681700 628.277 169.976 -11.4282 179.359 353.877 -69.3764 -10.1484 -86.2365 -1030.48 ENERGY: 3681700 6374.8595 12185.6894 5061.8720 262.9358 -113158.6090 1075.8192 2.4687 0.0000 35251.8202 -52943.1442 308.8545 -88194.9645 -52755.7190 308.5007 -12126.9820 -186.2803 456411.9746 -19.1197 -16.1078 SMD 3681800 -18.8582 -11.785 -31.3347 0 0 -7.31533 PRESSURE: 3681800 -11345.2 120.162 -100.597 120.162 -10582.2 -124.375 -90.4287 -144.507 -12559 GPRESSURE: 3681800 1121.06 2.0372 90.9567 122.06 1033.33 11.8441 21.1743 -26.2508 -305.063 PRESSAVG: 3681800 629.145 248.162 -14.9265 248.162 402.291 -1.93504 -2.76899 -18.1023 -1041.08 GPRESSAVG: 3681800 629.961 255.027 -18.6055 244.943 414.15 3.43569 3.62137 -21.9231 -1049.09 ENERGY: 3681800 6386.4893 12233.5055 5073.4762 257.1440 -113297.9754 1317.7552 2.2380 0.0000 35191.7123 -52835.6549 308.3279 -88027.3672 -52653.0112 309.7523 -11495.4541 616.4419 456481.9879 -3.2149 -1.6606 SMD 3681900 -19.5064 -11.2372 -31.5269 0 -0 5.96925 PRESSURE: 3681900 -12235.3 460.468 -63.7541 460.468 -11648 63.7449 -58.9395 57.307 -13607.7 GPRESSURE: 3681900 56.0879 198.017 60.298 279.501 252.103 270.341 195.076 169.207 -1480.75 PRESSAVG: 3681900 604.796 153.27 39.5039 153.27 361.268 110.086 45.1122 96.5595 -967.735 GPRESSAVG: 3681900 598.525 149.894 39.8849 146.648 364.967 110.924 63.0167 100.11 -959.927 ENERGY: 3681900 6371.4492 12218.4031 5002.3739 237.0522 -113136.7518 1224.1417 2.2525 0.0000 35301.0819 -52779.9973 309.2861 -88081.0792 -52599.2100 309.1178 -12497.0004 -390.8516 457353.5167 -0.5566 1.1885 SMD 3682000 -19.5484 -11.1814 -31.411 0 0 -2.15314 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3682000 -12266.5 117.534 0.455123 117.534 -11764.5 -143.671 -7.56909 -151.773 -13203.1 GPRESSURE: 3682000 327.363 219.731 157.473 49.2518 399.582 -181.109 90.6968 54.5271 -1196.71 PRESSAVG: 3682000 581.162 242.305 11.1479 242.305 576.045 95.0543 10.1311 86.0326 -1097.13 GPRESSAVG: 3682000 587.687 249.746 13.4234 241.811 571.076 90.3798 -15.1522 81.7123 -1106.52 TIMING: 3682000 CPU: 85699.5, 0.0231606/step Wall: 85699.5, 0.0231606/step, 14.9128 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3682000 6389.2423 12376.7720 4985.6223 233.7740 -112987.5700 1046.5240 3.1910 0.0000 35290.8001 -52661.6443 309.1960 -87952.4444 -52481.1971 310.6234 -12411.3553 -156.5881 457412.9095 20.0244 17.4131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3682000 WRITING COORDINATES TO DCD FILE AT STEP 3682000 WRITING COORDINATES TO RESTART FILE AT STEP 3682000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3682000 FINISHED WRITING RESTART VELOCITIES SMD 3682100 -19.3028 -11.8602 -31.7901 0 -0 24.1169 PRESSURE: 3682100 -12175.6 292.329 -181.65 292.329 -11978.8 130.26 -189.681 118.123 -12795.1 GPRESSURE: 3682100 537.777 85.3368 -8.97938 176.598 180.834 125.278 -14.9536 130.044 -785.223 PRESSAVG: 3682100 578.152 217.306 -11.4691 217.306 462.222 93.441 -18.3986 85.2783 -970.942 GPRESSAVG: 3682100 582.318 208.994 -12.466 228.861 460.147 99.1303 -6.34251 78.6072 -971.22 ENERGY: 3682100 6450.8333 12208.1238 5029.9183 230.3880 -113036.6243 1254.8141 3.2435 0.0000 35229.6017 -52629.7015 308.6599 -87859.3033 -52452.6998 309.9151 -12316.4872 -22.2038 456827.8059 23.1442 23.7481 SMD 3682200 -19.0854 -12.4064 -32.0286 0 0 40.6202 PRESSURE: 3682200 -11495.5 630.205 -101.031 630.205 -11697.4 -174.001 -100.385 -200.785 -12796.5 GPRESSURE: 3682200 771.786 367.02 72.631 463.212 627.964 -274.625 -88.2265 -156.411 -587.655 PRESSAVG: 3682200 624.202 158.3 -58.6874 158.3 387.837 64.5761 -58.9324 46.7916 -961.017 GPRESSAVG: 3682200 618.229 160.485 -61.838 143.292 382.391 61.7529 -53.9885 56.793 -961.981 ENERGY: 3682200 6413.2878 12244.6190 5040.8114 230.9284 -113147.2046 1350.5762 5.1147 0.0000 35341.8648 -52520.0023 309.6434 -87861.8671 -52334.0321 309.7937 -11996.4588 270.6979 456516.4650 17.0073 12.8794 SMD 3682300 -19.1133 -13.2248 -32.3426 0 0 62.3671 PRESSURE: 3682300 -11537.9 231.24 85.5778 231.24 -11945.3 42.3999 97.6419 17.6906 -13206.1 GPRESSURE: 3682300 687.053 83.7188 -33.3598 49.5399 307.587 -46.1686 107.031 12.3052 -1230.5 PRESSAVG: 3682300 625.575 183.09 78.7013 183.09 308.301 2.77229 85.9003 -24.0489 -904.478 GPRESSAVG: 3682300 620.283 187.709 85.5048 193.114 313.241 7.75167 78.7544 -23.1943 -904.681 ENERGY: 3682300 6386.9827 12159.5318 5024.3782 257.0479 -113010.1510 1064.0662 7.1952 0.0000 35585.3004 -52525.6486 311.7763 -88110.9490 -52332.1836 310.1731 -12229.7471 -78.6214 457251.8489 9.7992 9.6144 SMD 3682400 -19.7889 -13.6844 -31.7156 0 0 18.7283 PRESSURE: 3682400 -11430.2 591.601 38.9715 591.601 -11815.9 194.872 39.5003 174.759 -13170.4 GPRESSURE: 3682400 806.865 251.98 -80.2014 346.961 276.666 278.813 85.7781 138.641 -1000.87 PRESSAVG: 3682400 741.227 156.717 21.3195 156.717 300.648 -7.19171 26.6786 -29.8279 -1048.44 GPRESSAVG: 3682400 735.746 163.957 23.4441 167.27 304.544 -11.5385 17.2028 -27.4993 -1044.5 ENERGY: 3682400 6438.2174 12243.6732 5006.3028 245.3617 -113110.8140 1126.0351 4.3699 0.0000 35398.3890 -52648.4650 310.1387 -88046.8539 -52462.2585 310.5282 -12138.8156 27.5527 457124.4062 -2.1888 -1.4026 SMD 3682500 -20.1638 -13.3354 -30.9414 0 0 -35.1271 PRESSURE: 3682500 -11217.7 337.902 -403.884 337.902 -12003.7 46.1911 -398.956 29.7496 -13013.1 GPRESSURE: 3682500 902.574 -86.5175 -249.792 4.28496 187.475 -0.427624 -85.4012 20.1597 -810.388 PRESSAVG: 3682500 796.163 142.877 -12.9916 142.877 257.3 -57.6504 -9.73187 -73.3169 -1017.62 GPRESSAVG: 3682500 803.098 131.271 -11.3437 134.128 259.25 -59.211 11.6277 -68.2462 -1018.12 ENERGY: 3682500 6297.2736 12258.1273 5038.4170 236.8621 -113191.9419 1258.0586 3.5470 0.0000 35478.3540 -52621.3023 310.8393 -88099.6562 -52427.8631 310.2881 -12078.1769 93.2204 457199.6040 11.9467 14.7420 SMD 3682600 -19.9741 -12.9589 -30.9375 0 0 -35.4687 PRESSURE: 3682600 -11766.5 354.371 -657.273 354.371 -12249.7 19.8097 -652.016 3.66066 -13350.1 GPRESSURE: 3682600 220.283 176.676 -404.132 146.318 -151.06 -70.4876 -545.949 61.6813 -1634.72 PRESSAVG: 3682600 699.812 63.1115 -151.745 63.1115 357.661 33.9378 -151.737 16.1524 -1006.24 GPRESSAVG: 3682600 706.315 58.5217 -156.221 69.0552 352.477 36.3511 -158.846 15.7727 -1002.44 ENERGY: 3682600 6385.1163 12340.4556 5057.2723 246.3235 -113033.2920 1102.6398 3.9149 0.0000 35268.2648 -52629.3048 308.9986 -87897.5696 -52440.6775 309.8077 -12455.4542 -521.8321 457261.4084 17.0778 18.7851 SMD 3682700 -19.3765 -12.5192 -31.6233 0 0 12.1114 PRESSURE: 3682700 -11359.5 165.659 -407.857 165.659 -12225.3 -271.418 -412.378 -287.971 -12606.5 GPRESSURE: 3682700 869.237 166.51 -231.657 40.076 273.441 -177.7 -80.2016 -145.016 -719.339 PRESSAVG: 3682700 660.357 56.8935 -87.1472 56.8935 330.795 -44.2599 -83.7864 -63.3052 -962.165 GPRESSAVG: 3682700 650.855 66.1871 -79.8858 46.8503 333.323 -44.8163 -88.8519 -72.8256 -961.231 ENERGY: 3682700 6352.0183 12210.6118 5075.0836 264.4259 -112825.0041 944.3516 3.1152 0.0000 35303.5303 -52671.8673 309.3076 -87975.3976 -52489.2240 309.6887 -12063.7913 141.1131 456917.8776 9.6623 7.6489 SMD 3682800 -19.8006 -12.6028 -30.9357 0 0 -35.7328 PRESSURE: 3682800 -11661.1 271.671 -93.4677 271.671 -11937.6 105.535 -99.6844 90.4242 -12886.6 GPRESSURE: 3682800 722.747 35.8116 -171.315 222.164 190.375 104.682 -4.07246 34.0309 -797.26 PRESSAVG: 3682800 694.16 106.121 -24.4058 106.121 137.406 -186.174 -30.2866 -199.215 -887.239 GPRESSAVG: 3682800 691.213 107.141 -30.3752 107.334 127.632 -188.298 -39.2253 -197.313 -886.227 ENERGY: 3682800 6435.1934 12431.6290 5055.5419 253.0910 -113066.4027 1099.5025 2.6247 0.0000 35186.5638 -52602.2564 308.2828 -87788.8202 -52419.9985 310.0635 -12161.7747 38.6206 456655.0432 -18.5576 -22.4605 SMD 3682900 -19.7794 -12.4867 -30.8441 0 0 -42.1671 PRESSURE: 3682900 -11326.6 137.949 98.7548 137.949 -12090.7 74.5772 96.4187 55.9843 -12657.2 GPRESSURE: 3682900 1039.53 221.681 -5.77014 18.119 60.0833 -59.2505 181.105 -152.209 -766.513 PRESSAVG: 3682900 626.372 102.393 -43.914 102.393 308.433 -10.2404 -47.5744 -26.9054 -953.209 GPRESSAVG: 3682900 632.761 94.9268 -44.1767 98.0793 319.324 -7.8061 -44.5511 -26.6651 -957.485 ENERGY: 3682900 6316.7221 12282.9661 5094.1567 236.2093 -113119.0473 1113.2263 3.7037 0.0000 35422.1586 -52649.9045 310.3469 -88072.0631 -52455.0065 310.9446 -12024.8288 111.0344 455485.4168 -6.1348 -1.7999 SMD 3683000 -19.0958 -12.7504 -31.1374 0 0 -21.8582 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3683000 -11601.1 127.891 -7.40558 127.891 -11604.4 20.628 -5.15868 -2.34021 -12482.3 GPRESSURE: 3683000 761.851 185.307 24.8639 -54.7957 633.093 -67.5353 -209.942 9.91959 -716.209 PRESSAVG: 3683000 535.518 219.235 -47.0243 219.235 502.321 -55.705 -47.0853 -77.973 -892.518 GPRESSAVG: 3683000 545.129 217.773 -50.1165 225.695 493.355 -51.3064 -36.7733 -70.5233 -901.037 TIMING: 3683000 CPU: 85722.8, 0.0232578/step Wall: 85722.8, 0.0232578/step, 14.969 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3683000 6363.7450 12286.9037 5054.3950 244.0793 -112944.5831 968.1587 3.4878 0.0000 35335.0339 -52688.7798 309.5836 -88023.8137 -52502.4330 309.5760 -11895.9546 226.2454 456456.2183 48.4404 45.8154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3683000 WRITING COORDINATES TO DCD FILE AT STEP 3683000 WRITING COORDINATES TO RESTART FILE AT STEP 3683000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3683000 FINISHED WRITING RESTART VELOCITIES SMD 3683100 -19.1182 -13.1853 -30.7701 0 0 -47.4454 PRESSURE: 3683100 -11643.9 601.921 -119.626 601.921 -11879.1 -153.981 -107.897 -172.248 -13226 GPRESSURE: 3683100 541.295 271.411 -40.737 332.78 11.3717 -172.097 19.0289 -282.265 -1076.56 PRESSAVG: 3683100 534.438 214.685 31.4004 214.685 454.698 -90.4079 39.445 -110.195 -941.455 GPRESSAVG: 3683100 523.619 216.705 30.7928 216.498 458.192 -90.223 31.9057 -120.293 -936.114 ENERGY: 3683100 6362.7266 12160.1859 5048.0035 242.9036 -112998.4865 1027.5609 4.4531 0.0000 35369.1068 -52783.5462 309.8821 -88152.6530 -52595.4305 310.1353 -12249.6697 -174.6304 457236.5196 15.8939 15.2323 SMD 3683200 -19.1978 -13.191 -30.6807 0 0 -53.7287 PRESSURE: 3683200 -11614.7 394.269 105.418 394.269 -11639.6 -82.2452 119.831 -100.871 -12603.6 GPRESSURE: 3683200 650.746 165.605 106.978 133.944 427.962 -55.4929 103.175 -173.063 -923.449 PRESSAVG: 3683200 666.256 93.8596 -44.0023 93.8596 448.86 -67.6315 -34.6216 -85.3357 -996.626 GPRESSAVG: 3683200 670.247 94.8171 -38.9236 87.5245 442.075 -80.8329 -28.1331 -86.5956 -991.884 ENERGY: 3683200 6304.0029 12232.2398 5016.7189 238.8576 -113173.7922 1257.0953 3.3765 0.0000 35354.5083 -52766.9929 309.7542 -88121.5012 -52574.5842 309.4214 -11952.6615 51.7528 456353.6468 39.4965 40.1458 SMD 3683300 -19.3029 -13.4692 -30.6636 0 0 -54.9861 PRESSURE: 3683300 -11572.2 444.873 -259.884 444.873 -11859.9 -313.895 -237.253 -332.949 -12378 GPRESSURE: 3683300 631.255 341.575 -132.787 146.118 549.167 -339.731 -145.224 -161.099 -721.209 PRESSAVG: 3683300 621.153 158.068 89.0384 158.068 381.26 -47.0231 112.016 -64.4512 -959.171 GPRESSAVG: 3683300 612.979 163.428 86.4087 168.151 397.331 -36.3628 117.526 -57.0644 -962.52 ENERGY: 3683300 6353.5402 12173.2862 5036.7402 250.1184 -113166.7216 1197.1728 2.8506 0.0000 35378.2722 -52774.7411 309.9624 -88153.0134 -52591.2313 309.2168 -11936.7266 153.0709 456465.9374 14.4138 15.9297 SMD 3683400 -19.3927 -13.7148 -30.8104 0 0 -44.8522 PRESSURE: 3683400 -12190.7 360.797 -155.255 360.797 -12007.6 -116.946 -142.908 -132.116 -13401.1 GPRESSURE: 3683400 146.203 48.2346 3.98619 118.193 246.022 -218.775 -105.455 -125.539 -1506.23 PRESSAVG: 3683400 565.976 58.3319 -55.2207 58.3319 359.444 -151.543 -38.0045 -167.444 -987.986 GPRESSAVG: 3683400 573.318 50.5583 -48.6508 54.0751 348.851 -162.991 -45.547 -158.33 -987.388 ENERGY: 3683400 6408.7756 12284.4817 5018.7422 249.5063 -113105.3742 1107.9766 3.3416 0.0000 35145.8035 -52886.7469 307.9257 -88032.5504 -52696.2153 309.2343 -12533.1360 -371.3334 456532.8453 -20.8550 -21.7400 SMD 3683500 -19.3214 -13.1958 -31.0636 0 0 -27.3346 PRESSURE: 3683500 -11341.4 61.6301 -350.668 61.6301 -11540.8 294.703 -339.964 279.395 -13273.4 GPRESSURE: 3683500 864.612 251.069 -261.549 154.349 574.319 104.066 -239.337 157.763 -1242.2 PRESSAVG: 3683500 625.999 87.7191 -130.181 87.7191 390.245 91.92 -120.113 76.3559 -1071.08 GPRESSAVG: 3683500 625.504 89.678 -140.246 83.9588 381.939 107.193 -104.285 57.9622 -1063.71 ENERGY: 3683500 6430.5124 12183.3679 5065.4242 256.3937 -112993.0990 1046.8248 2.7412 0.0000 35152.3579 -52855.4769 307.9831 -88007.8348 -52677.1828 309.3487 -12051.8631 65.5771 456541.7931 -18.2787 -18.7574 SMD 3683600 -19.0437 -13.0267 -31.1947 0 0 -18.2929 PRESSURE: 3683600 -11535 362.466 -289.727 362.466 -11884.1 -20.4186 -270.652 -35.566 -12626.6 GPRESSURE: 3683600 679.243 273.083 -117.765 298.449 441.109 -201.529 -59.5136 -165.269 -872.661 PRESSAVG: 3683600 613.58 126.524 -15.1667 126.524 385.722 105.526 -0.422614 90.5554 -981.996 GPRESSAVG: 3683600 613.709 130.257 -1.36274 119.479 383.171 97.8984 -12.9502 93.8096 -980.215 ENERGY: 3683600 6380.1223 12300.4817 5034.7645 253.0880 -113118.7554 1125.1832 1.8946 0.0000 35168.4879 -52854.7333 308.1244 -88023.2212 -52669.6449 309.1715 -12015.2412 82.5633 455949.7834 5.7686 5.5549 SMD 3683700 -18.8366 -13.0417 -31.4777 0 0 1.29925 PRESSURE: 3683700 -11651.5 361.743 -186.373 361.743 -11885 3.22179 -171.904 -8.60452 -13428.9 GPRESSURE: 3683700 749.09 257.137 -149.5 135.629 293.809 25.2997 74.302 -16.9522 -1399.27 PRESSAVG: 3683700 749.331 165.267 -70.3032 165.267 318.434 44.8553 -54.7717 31.0643 -1024.98 GPRESSAVG: 3683700 748.019 158.966 -84.0108 170.885 335.555 46.8796 -34.1036 30.1736 -1038.97 ENERGY: 3683700 6388.7309 12291.7675 5020.5048 250.2989 -113213.7595 1160.5451 2.2545 0.0000 35185.1501 -52914.5077 308.2704 -88099.6578 -52728.9515 309.2025 -12321.7703 -118.7893 456770.9313 14.2605 14.8677 SMD 3683800 -18.9828 -13.0352 -30.9724 0 0 -33.8773 PRESSURE: 3683800 -11871 358.926 -182.422 358.926 -11608.2 -118.617 -162.528 -145.332 -12761.5 GPRESSURE: 3683800 615.375 -79.8377 -15.1842 66.5449 556.277 43.9093 25.4662 -140.745 -846.06 PRESSAVG: 3683800 742.028 113.268 -32.0707 113.268 363.127 30.4364 -20.175 9.73821 -1031.65 GPRESSAVG: 3683800 745.847 114.231 -33.5599 107.502 355.466 28.5153 -24.935 14.6564 -1030.84 ENERGY: 3683800 6419.8638 12227.8074 5054.6464 254.6121 -113135.0513 1043.0066 3.0500 0.0000 35159.6805 -52972.3845 308.0473 -88132.0650 -52782.2580 309.0251 -12080.2115 108.5307 456054.4521 24.5005 23.4897 SMD 3683900 -19.5567 -12.7599 -30.5254 0 0 -65.0064 PRESSURE: 3683900 -11115.3 501.96 72.6321 501.96 -11537.6 139.417 100.9 119.514 -13038.8 GPRESSURE: 3683900 957.865 295.987 278.832 290.831 850.138 181.423 225.384 195.375 -1017.77 PRESSAVG: 3683900 678.892 109.968 10.0687 109.968 365.574 88.2401 39.8999 64.0919 -1155.49 GPRESSAVG: 3683900 679.509 112.898 17.5387 112.126 363.557 90.1697 26.8647 63.3797 -1149.46 ENERGY: 3683900 6327.3943 12276.5399 5007.1901 273.4295 -113341.4238 1228.0681 4.0153 0.0000 35246.9547 -52977.8318 308.8119 -88224.7865 -52791.6303 308.8552 -11897.2597 263.4122 454503.9882 -37.0084 -35.4655 SMD 3684000 -19.9297 -12.8239 -30.7119 0 0 -52.1171 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3684000 -10861.9 383.32 -282.918 383.32 -12171.3 58.6887 -266.192 47.9083 -12848.9 GPRESSURE: 3684000 737.096 89.5903 113.317 198.677 301.585 22.3876 -38.8531 -84.659 -1212.23 PRESSAVG: 3684000 865.077 149.269 -21.6852 149.269 389.139 -40.6349 3.85234 -57.0803 -1207.38 GPRESSAVG: 3684000 853.535 155.519 -23.4957 150.397 399.64 -38.4144 3.72838 -58.3796 -1208.6 TIMING: 3684000 CPU: 85746, 0.0231871/step Wall: 85746, 0.0231871/step, 14.917 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3684000 6204.9276 12280.2616 5055.9520 247.3018 -113325.4375 1095.5441 2.8540 0.0000 35457.9290 -52980.6675 310.6603 -88438.5964 -52786.6358 310.1234 -11960.6809 -57.8495 455431.2138 15.6106 14.8590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3684000 WRITING COORDINATES TO DCD FILE AT STEP 3684000 WRITING COORDINATES TO RESTART FILE AT STEP 3684000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3684000 FINISHED WRITING RESTART VELOCITIES SMD 3684100 -19.8027 -12.7933 -30.9956 0 0 -32.4744 PRESSURE: 3684100 -11022.5 215.039 209.832 215.039 -12058.2 -275.391 243.579 -283.998 -13210.6 GPRESSURE: 3684100 770.546 76.1319 149.76 260.052 399.084 -136.268 51.2805 -374.428 -1493.99 PRESSAVG: 3684100 924.608 160.215 -2.98733 160.215 315.71 -79.7938 22.5851 -88.1958 -1159.47 GPRESSAVG: 3684100 933.575 154.347 -0.145886 163.79 315.845 -86.0378 22.1066 -86.6025 -1160.79 ENERGY: 3684100 6364.5705 12225.9667 5029.7939 244.8498 -113020.7488 1022.6626 3.3249 0.0000 35243.4434 -52886.1371 308.7811 -88129.5804 -52701.8133 309.6389 -12097.1248 -108.1193 456334.4742 26.9486 29.5426 SMD 3684200 -19.4297 -13.0065 -31.2999 0 0 -11.4002 PRESSURE: 3684200 -11251.6 515.295 397.759 515.295 -11854.8 150.128 439.911 124.289 -12731.7 GPRESSURE: 3684200 1049.76 206.668 232.996 226.439 690.869 99.9391 273.946 181.438 -849.613 PRESSAVG: 3684200 766.815 117.698 178.128 117.698 313.1 66.43 215.436 48.4792 -1057.7 GPRESSAVG: 3684200 767.889 116.811 167.532 117.947 308.766 71.1333 213.231 38.8367 -1057.18 ENERGY: 3684200 6339.0144 12225.6568 5070.6914 249.7194 -112994.8443 935.5395 4.8225 0.0000 35296.3046 -52873.0957 309.2443 -88169.4003 -52692.0544 309.6336 -11946.0464 297.0065 454400.7981 7.4054 6.4931 LDB: ============= START OF LOAD BALANCING ============== 85795.1 LDB: ============== END OF LOAD BALANCING =============== 85795.1 SMD 3684300 -19.5178 -12.9387 -31.248 0 0 -15.0741 PRESSURE: 3684300 -11463 199.795 -73.9332 199.795 -12497.3 102.805 -35.6245 83.5801 -13100.3 GPRESSURE: 3684300 745.511 196.671 -181.209 -72.2706 240.879 134.125 -119.957 -111.318 -1032.79 PRESSAVG: 3684300 824.293 61.4538 58.6049 61.4538 313.57 -43.7428 100.668 -63.5738 -1047.56 GPRESSAVG: 3684300 816.44 63.7169 61.5731 56.3564 319.158 -43.0947 101.475 -52.9319 -1041.2 ENERGY: 3684300 6427.8550 12221.4766 5102.3948 253.4380 -113105.0617 968.9157 3.3200 0.0000 35219.9474 -52907.7142 308.5753 -88127.6616 -52720.6671 310.0966 -12353.5338 -15.4663 455236.2754 30.1005 31.4643 LDB: ============= START OF LOAD BALANCING ============== 85797.4 LDB: TIME 85797.4 LOAD: AVG 1.53809 MAX 1.58355 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.25391 LDB: TIME 85797.4 LOAD: AVG 1.53809 MAX 1.58355 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.25391 LDB: ============== END OF LOAD BALANCING =============== 85797.4 SMD 3684400 -19.4761 -12.7791 -31.0266 0 0 -30.5258 PRESSURE: 3684400 -11426.7 350.14 149.695 350.14 -12322.4 92.1953 172.67 76.5093 -13974.2 GPRESSURE: 3684400 686.931 279.67 -10.0841 125.042 244.617 103.546 23.2898 168.902 -1819.54 PRESSAVG: 3684400 858.348 66.7753 -17.1084 66.7753 441.225 -31.2614 11.9902 -49.1484 -1316.6 GPRESSAVG: 3684400 864.964 67.5457 -15.0464 74.2196 442.442 -32.7401 11.9348 -44.5368 -1319.36 ENERGY: 3684400 6429.5368 12228.7750 5078.0602 246.6434 -113248.5118 1176.8700 1.5413 0.0000 35096.1510 -52990.9341 307.4906 -88087.0851 -52801.2594 308.5330 -12574.4225 -295.9991 456271.4599 -5.6771 -3.9849 SMD 3684500 -19.5534 -12.6937 -31.046 0 0 -29.2488 PRESSURE: 3684500 -10997.1 263.626 36.043 263.626 -11905.6 -116.203 58.0437 -123.01 -13896.6 GPRESSURE: 3684500 1297.33 175.496 45.5829 118.169 390.802 16.0927 151.219 158.416 -1544.28 PRESSAVG: 3684500 1016.69 60.829 -1.45157 60.829 257.751 -73.4761 18.2837 -83.4281 -1239.94 GPRESSAVG: 3684500 1014.32 60.9556 1.45848 50.9469 254.055 -76.2438 10.4215 -97.1147 -1236.1 ENERGY: 3684500 6382.9961 12315.1823 4970.8318 243.9153 -113183.6557 1181.2240 1.4598 0.0000 35064.7378 -53023.3086 307.2154 -88088.0464 -52841.1382 309.3706 -12266.4268 47.9481 455856.9636 11.5012 10.7570 SMD 3684600 -19.4752 -12.209 -30.8044 0 0 -46.1056 PRESSURE: 3684600 -11101.1 25.4222 214.838 25.4222 -11536.8 -330.548 236.643 -331.126 -13207.8 GPRESSURE: 3684600 833.023 49.673 229.982 105.533 742.849 -60.2216 68.132 -34.1247 -1356.35 PRESSAVG: 3684600 1058.86 157.534 -4.57235 157.534 245.14 -27.3907 22.7843 -31.9865 -1237.33 GPRESSAVG: 3684600 1058.64 160.645 -7.85639 165.043 234.906 -29.5256 32.5312 -20.8809 -1236.07 ENERGY: 3684600 6347.4925 12308.6681 4994.3775 254.7863 -113272.7481 1128.4247 2.2051 0.0000 35146.2478 -53090.5461 307.9296 -88236.7938 -52905.2768 308.7264 -11948.5890 73.1726 455423.1006 22.2219 19.1582 SMD 3684700 -19.3712 -12.008 -30.8741 0 0 -41.3305 PRESSURE: 3684700 -11618.1 -96.3577 278.928 -96.3577 -11628.4 -213.937 302.389 -220.325 -13293.6 GPRESSURE: 3684700 662.694 31.8545 191.383 -260.966 382.166 -315.585 125.518 -79.9359 -1286.96 PRESSAVG: 3684700 881.229 75.6875 -6.09976 75.6875 331.825 -134.787 18.5409 -137.089 -1220.11 GPRESSAVG: 3684700 887.398 74.2723 -12.7284 75.514 331.725 -137.447 18.7604 -143.617 -1217.24 ENERGY: 3684700 6390.8979 12293.3426 4979.5138 247.9030 -112992.9713 988.0315 2.3687 0.0000 35101.2444 -52989.6695 307.5353 -88090.9139 -52801.0991 308.6381 -12180.0348 -80.6998 455025.9880 -2.3526 0.6279 SMD 3684800 -19.2142 -11.645 -30.829 0 0 -44.5389 PRESSURE: 3684800 -11267.7 -251.279 -204.596 -251.279 -11596.7 -159.994 -185.369 -161.231 -12834.8 GPRESSURE: 3684800 999.551 -210.201 -100.314 -87.0836 617.334 -213.7 -320.472 -65.889 -723.618 PRESSAVG: 3684800 736.469 43.0102 -48.35 43.0102 411.338 -113.223 -25.1304 -116.657 -1147.59 GPRESSAVG: 3684800 728.274 34.2909 -37.6705 45.3066 423.446 -114.954 -34.8548 -114.035 -1160.95 ENERGY: 3684800 6419.2243 12349.0360 4996.3546 237.9442 -113313.6687 1239.2066 1.1510 0.0000 35125.7792 -52944.9728 307.7502 -88070.7520 -52769.7037 308.9999 -11899.6958 297.7557 455539.1030 0.0721 -3.0761 SMD 3684900 -19.2623 -11.7692 -30.9329 0 0 -37.3852 PRESSURE: 3684900 -11412.4 -124.361 -286.493 -124.361 -12105.7 60.7165 -261.976 60.1737 -13443.7 GPRESSURE: 3684900 762.75 -28.984 -164.435 9.61731 488.347 -75.6834 -81.6546 130.46 -1249.7 PRESSAVG: 3684900 746.027 11.8166 -94.9198 11.8166 420.389 -29.2563 -72.5171 -32.1013 -1185.24 GPRESSAVG: 3684900 748.562 13.8657 -95.7411 17.7195 419.824 -34.8694 -64.693 -33.676 -1182.73 ENERGY: 3684900 6371.4475 12233.1772 5006.9534 251.1076 -113373.7106 1298.8762 1.7481 0.0000 35228.7302 -52981.6704 308.6522 -88210.4005 -52797.4160 309.9255 -12320.5795 0.4649 456363.3342 -6.2753 -4.7801 SMD 3685000 -19.2836 -11.606 -31.0006 0 0 -32.7527 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3685000 -11596.6 57.8118 145.851 57.8118 -12429.4 39.7937 178.793 38.1773 -12765.4 GPRESSURE: 3685000 745.362 172.411 104.282 168.485 -71.451 -209.45 180.223 -114.162 -985.675 PRESSAVG: 3685000 793.561 6.08513 41.2142 6.08513 271.984 -9.56638 65.7853 -11.5894 -1121.91 GPRESSAVG: 3685000 796.971 3.26259 39.2079 0.722551 265.85 -1.2627 61.58 -8.89459 -1118.31 TIMING: 3685000 CPU: 85769.3, 0.0232864/step Wall: 85769.3, 0.0232864/step, 14.9744 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3685000 6439.9005 12252.7445 4966.6649 237.6269 -113286.0436 1242.0841 3.2774 0.0000 35204.3497 -52939.3957 308.4386 -88143.7454 -52755.6007 309.5193 -12263.8284 -103.9216 457764.6660 -18.7889 -18.4963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3685000 WRITING COORDINATES TO DCD FILE AT STEP 3685000 WRITING COORDINATES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART VELOCITIES SMD 3685100 -18.9917 -11.8928 -31.1371 0 0 -23.3383 PRESSURE: 3685100 -11887.8 276.97 33.3417 276.97 -12233.3 182.442 64.6999 184.919 -13203.1 GPRESSURE: 3685100 531.724 96.2594 168.922 177.16 76.9809 -86.2951 268.909 89.6098 -1196.25 PRESSAVG: 3685100 755.265 75.6724 96.7088 75.6724 424.399 -1.00682 127.107 -0.937747 -1129.79 GPRESSAVG: 3685100 758.933 71.696 103.943 79.3893 423.243 5.94861 123.534 4.80767 -1132.09 ENERGY: 3685100 6504.1776 12210.4445 4998.3912 241.0105 -113391.6541 1283.7881 3.2289 0.0000 35132.6195 -53017.9938 307.8102 -88150.6133 -52839.0655 309.2543 -12441.3747 -195.8479 457040.7928 16.6249 16.6951 SMD 3685200 -19.0717 -12.2408 -30.7359 0 0 -51.2849 PRESSURE: 3685200 -11889 -168.065 -60.3464 -168.065 -12468.7 29.4723 -39.8582 26.9843 -12498.5 GPRESSURE: 3685200 332.981 -221.098 87.0527 16.5481 -25.0232 -8.94431 -75.4978 130.143 -696.319 PRESSAVG: 3685200 663.426 -15.0836 55.8175 -15.0836 440.131 8.58453 77.5314 10.3855 -1127.11 GPRESSAVG: 3685200 659.679 -4.57663 60.0501 -23.7901 447.564 -0.987985 78.0482 14.2289 -1127.39 ENERGY: 3685200 6365.6014 12239.5004 5001.5664 248.7379 -113118.9974 1069.6212 3.2269 0.0000 35103.7445 -53086.9986 307.5572 -88190.7432 -52901.0476 308.6806 -12285.3965 -129.4538 457478.9564 -7.8503 -6.7169 SMD 3685300 -19.17 -12.7176 -30.6032 0 0 -60.5743 PRESSURE: 3685300 -11084.9 53.1612 -30.3936 53.1612 -11762.8 -452.34 -12.8044 -452.024 -12734 GPRESSURE: 3685300 973.536 195.561 -195.776 176.809 557.322 -282.447 50.296 -35.3218 -976.865 PRESSAVG: 3685300 713.307 -6.84118 54 -6.84118 423.312 -66.8553 70.6761 -66.479 -1129 GPRESSAVG: 3685300 709.374 -13.2772 49.085 -5.11768 424.879 -52.6855 63.1972 -73.2753 -1129.51 ENERGY: 3685300 6380.2980 12187.3965 4935.7022 230.8676 -113502.9904 1466.4311 2.4951 0.0000 35228.7508 -53071.0493 308.6524 -88299.8001 -52883.4108 308.3849 -11860.5892 184.6646 457388.7997 2.5380 1.5826 SMD 3685400 -19.0323 -12.8674 -30.7527 0 0 -50.2521 PRESSURE: 3685400 -11234.1 258.695 209.154 258.695 -11838.3 -239.592 220.926 -238.754 -13194.1 GPRESSURE: 3685400 768.547 225.367 6.37095 263.224 401.075 -91.755 211.412 -152.865 -1137.31 PRESSAVG: 3685400 704.453 35.404 113.799 35.404 447.964 -47.6637 128.335 -45.9417 -1147.02 GPRESSAVG: 3685400 703.436 35.1451 100.289 29.4807 435.497 -53.6867 143.969 -39.8358 -1146.92 ENERGY: 3685400 6262.7380 12245.0248 4959.6328 241.1992 -113059.5548 1043.9387 1.6638 0.0000 35208.8861 -53096.4713 308.4784 -88305.3575 -52911.0747 308.3918 -12088.8351 10.7710 457882.6539 1.8003 -2.6638 SMD 3685500 -18.8049 -13.513 -30.8217 0 0 -45.5305 PRESSURE: 3685500 -11714.8 -17.7962 -69.4301 -17.7962 -12510 79.9249 -62.7752 79.6196 -13407.9 GPRESSURE: 3685500 427.915 47.0452 9.23483 -113.671 -214.399 24.4539 -199.559 133.329 -1483.43 PRESSAVG: 3685500 676.456 18.1291 59.5116 18.1291 498.918 -77.67 69.1581 -76.1682 -1177.65 GPRESSAVG: 3685500 669.558 14.0414 68.5815 15.8915 511.83 -74.0784 67.138 -76.6104 -1180.76 ENERGY: 3685500 6378.7448 12219.5668 5002.1383 255.6141 -113260.2678 1130.2951 1.3573 0.0000 35188.8501 -53083.7013 308.3028 -88272.5514 -52900.7054 308.2000 -12544.2009 -423.3047 457691.9422 -0.7585 0.2096 SMD 3685600 -19.0869 -13.8253 -30.8366 0 0 -44.5612 PRESSURE: 3685600 -11323.8 17.7776 182.937 17.7776 -11582.7 31.0301 179.84 29.6427 -13422 GPRESSURE: 3685600 804.561 35.7763 319.348 -2.54458 575.819 140.193 18.3427 90.7977 -1068.17 PRESSAVG: 3685600 757.082 -16.7673 39.006 -16.7673 431.645 18.4024 43.3501 18.0496 -1147.09 GPRESSAVG: 3685600 760.826 -13.8327 37.7828 -6.41216 422.849 15.0363 37.2472 6.74968 -1135.73 ENERGY: 3685600 6400.8086 12255.7096 5015.5897 222.8965 -113497.6500 1317.2770 1.2697 0.0000 35238.8323 -53045.2666 308.7407 -88284.0989 -52853.9109 308.5885 -12109.5361 104.0693 456664.2841 13.8787 15.9830 SMD 3685700 -19.5766 -14.4307 -30.8285 0 0 -45.1971 PRESSURE: 3685700 -11656.9 100.097 -386.245 100.097 -11330.9 120.084 -373.818 124.555 -13246 GPRESSURE: 3685700 618.994 196.801 -333.562 51.1889 600.723 164.378 -109.184 154.751 -1068.48 PRESSAVG: 3685700 722.42 20.0791 55.188 20.0791 529.518 166.962 60.1512 167.503 -1190.65 GPRESSAVG: 3685700 728.032 20.321 52.8209 14.2105 530.789 169.463 60.5216 168.65 -1199.08 ENERGY: 3685700 6341.3835 12230.8109 5019.3537 248.5942 -113538.0387 1533.3642 2.6259 0.0000 35072.3369 -53089.5694 307.2820 -88161.9063 -52902.5448 309.3651 -12077.9291 50.4134 456909.3985 20.4278 19.9152 SMD 3685800 -19.9713 -13.8641 -30.9059 0 0 -39.8863 PRESSURE: 3685800 -10723.7 103.828 -236.925 103.828 -11282.6 375.265 -242.738 372.948 -12885.8 GPRESSURE: 3685800 1058.9 -156.147 -142.686 81.7119 836.393 462.581 -33.8691 358.619 -763.691 PRESSAVG: 3685800 705.71 33.5665 -76.1855 33.5665 334.466 202.226 -74.4658 201.49 -1135.76 GPRESSAVG: 3685800 705.179 40.047 -76.36 36.2747 336.017 193.865 -71.8569 197.447 -1128.4 ENERGY: 3685800 6453.5706 12270.7344 4955.2498 252.8608 -113682.2964 1517.7921 2.2211 0.0000 35092.2568 -53137.6107 307.4565 -88229.8675 -52957.9244 308.1670 -11630.6904 377.2022 456633.8959 -31.8602 -29.0667 SMD 3685900 -19.9926 -14.3088 -30.7854 0 0 -48.3306 PRESSURE: 3685900 -11524.7 -275.88 28.1138 -275.88 -11878 -29.8256 25.4466 -30.7409 -13697.8 GPRESSURE: 3685900 520.728 -110.842 148.511 -130.169 284.62 115.467 75.0146 19.0023 -1834.35 PRESSAVG: 3685900 855.598 -25.9376 -76.1511 -25.9376 375.351 67.0651 -77.637 67.1899 -1191.03 GPRESSAVG: 3685900 859.5 -29.7119 -78.646 -16.2181 383.696 70.7493 -71.2945 72.6734 -1195.28 ENERGY: 3685900 6474.2643 12084.8134 5028.5482 265.2321 -113417.6347 1283.8746 2.9205 0.0000 35200.1103 -53077.8712 308.4015 -88277.9815 -52890.8380 307.9990 -12366.8384 -342.9990 458280.7116 13.3062 15.9717 SMD 3686000 -19.9742 -14.5432 -30.552 0 0 -64.6121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3686000 -11407.9 20.9321 39.9857 20.9321 -11832.1 -300.988 38.9118 -309.86 -13375.8 GPRESSURE: 3686000 1035.33 154.082 -89.98 126.338 502.208 -160.448 107.107 -214.781 -1270.54 PRESSAVG: 3686000 765.626 81.3695 -34.9202 81.3695 347.541 -52.257 -43.6658 -44.215 -1101.18 GPRESSAVG: 3686000 763.22 84.6715 -45.7987 72.4372 341.972 -47.1526 -37.9638 -47.7267 -1095.42 TIMING: 3686000 CPU: 85792.5, 0.0232413/step Wall: 85792.5, 0.0232413/step, 14.939 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3686000 6376.4215 12342.7778 5021.8942 233.4597 -113559.6786 1421.2647 2.6019 0.0000 35002.8869 -53158.3719 306.6735 -88161.2588 -52970.0306 308.2075 -12205.2776 89.0010 458191.0205 3.9970 3.2574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3686000 WRITING COORDINATES TO DCD FILE AT STEP 3686000 WRITING COORDINATES TO RESTART FILE AT STEP 3686000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3686000 FINISHED WRITING RESTART VELOCITIES SMD 3686100 -20.1864 -14.3987 -30.2792 0 0 -83.6362 PRESSURE: 3686100 -11779 -40.7114 184.148 -40.7114 -12027.9 -99.357 184.327 -109.276 -13217.3 GPRESSURE: 3686100 712.108 15.2981 107.224 -128.648 263.666 -3.53021 79.2085 -130.684 -1100.75 PRESSAVG: 3686100 730.238 79.6246 130.905 79.6246 392.184 -67.1096 123.657 -43.574 -1185.58 GPRESSAVG: 3686100 734.105 79.221 151 85.5506 382.068 -72.8069 115.008 -40.8965 -1191.17 ENERGY: 3686100 6324.9994 12264.8361 4972.5067 245.6132 -113467.0372 1269.2336 2.4397 0.0000 35282.7978 -53104.6107 309.1259 -88387.4085 -52910.3418 308.7055 -12341.3848 -41.6587 457596.3310 -21.0527 -25.0001 SMD 3686200 -19.5376 -14.1693 -30.7203 0 0 -53.0617 PRESSURE: 3686200 -12350.7 302.43 43.0078 302.43 -12282.6 -326.987 58.2031 -329.418 -13416.6 GPRESSURE: 3686200 -112.053 250.059 82.7144 126.272 -203.481 -81.449 -22.3766 -203.067 -1418.2 PRESSAVG: 3686200 689.946 22.5919 23.0477 22.5919 419.306 -129.119 30.4849 -136.748 -1062.97 GPRESSAVG: 3686200 685.969 14.6176 27.4896 13.1391 421.471 -122.533 26.8745 -126.173 -1062.68 ENERGY: 3686200 6294.4788 12345.8929 4937.9060 262.6187 -113368.7953 1133.5329 1.8493 0.0000 35182.4695 -53210.0471 308.2469 -88392.5167 -53029.1646 308.9203 -12683.2947 -577.9099 457817.9196 15.4268 14.9200 SMD 3686300 -19.0521 -14.467 -30.3409 0 0 -79.4927 PRESSURE: 3686300 -11186.2 37.8305 -254.029 37.8305 -11329 125.234 -247.377 185.409 -13031.4 GPRESSURE: 3686300 1147.41 -27.9361 -260.024 128.661 1000.74 -98.0622 -252.419 -42.2623 -671.057 PRESSAVG: 3686300 809.233 140.458 92.1615 140.458 455.627 10.1469 108.792 20.6716 -1122.57 GPRESSAVG: 3686300 809.88 135.175 78.3354 148.391 458.24 0.482031 113.43 16.125 -1121.33 ENERGY: 3686300 6364.2069 12181.0923 4947.4099 247.3564 -113597.3221 1404.8961 1.7192 0.0000 35238.2531 -53212.3882 308.7357 -88450.6413 -53031.4371 308.8910 -11848.8412 492.3658 455907.2713 47.4301 48.9306 SMD 3686400 -19.4532 -14.457 -30.2038 0 0 -89.0853 PRESSURE: 3686400 -11413.3 -9.03321 292.484 -9.03321 -11911.1 -299.952 321.243 -274.312 -13061.5 GPRESSURE: 3686400 645.603 -63.3383 269.517 -144.229 313.497 -320.023 243.031 -287.152 -1248.79 PRESSAVG: 3686400 665.095 -71.1436 144.035 -71.1436 352.616 -83.5483 169.204 -59.4106 -1068.82 GPRESSAVG: 3686400 662.089 -46.4142 143.297 -72.8784 352.092 -78.839 168.688 -66.187 -1070.56 ENERGY: 3686400 6413.8729 12235.6451 4975.2006 244.0473 -113336.3214 1230.8949 4.9172 0.0000 35076.1276 -53155.6158 307.3152 -88231.7435 -52969.1892 308.7815 -12128.6504 -96.5641 456380.2538 -17.0358 -18.7931 SMD 3686500 -19.8452 -14.4276 -30.1323 0 0 -94.12 PRESSURE: 3686500 -11408.8 211.841 91.4881 211.841 -11819.8 -302.759 122.146 -294.412 -12764.6 GPRESSURE: 3686500 790.222 -44.6701 -37.6342 -169.31 219.866 -242.431 11.0344 -183.649 -735.801 PRESSAVG: 3686500 635.911 -11.9202 25.7224 -11.9202 386.305 -5.97577 54.3046 13.591 -936.784 GPRESSAVG: 3686500 638.144 -21.7546 33.7949 -13.528 392.893 -1.10179 51.1977 19.5231 -934.903 ENERGY: 3686500 6354.7325 12340.0755 5002.6322 268.8673 -113616.7838 1295.0976 5.8217 0.0000 35269.1982 -53080.3589 309.0068 -88349.5571 -52901.6421 309.4072 -11997.7582 91.4290 455647.0724 28.4772 32.0446 SMD 3686600 -19.2651 -14.4121 -30.5645 0 0 -64.1635 PRESSURE: 3686600 -11929.1 -14.0436 89.4899 -14.0436 -12134.3 -142.237 124.69 -131.526 -13349 GPRESSURE: 3686600 362.056 175.713 -114.997 22.5408 134.222 -152.459 119.154 -140.671 -1399.18 PRESSAVG: 3686600 813.491 26.1094 -39.8495 26.1094 415.41 -8.99711 -5.6781 0.439339 -1177.09 GPRESSAVG: 3686600 812.054 24.072 -38.9202 35.8974 419.494 -16.7077 -0.0327068 2.26646 -1175.21 ENERGY: 3686600 6375.6438 12272.3583 5003.8893 259.7616 -113439.4753 1281.6893 4.2988 0.0000 35181.9611 -53059.8730 308.2425 -88241.8342 -52869.6922 309.7744 -12470.8132 -300.9673 456668.1749 17.2715 18.7800 SMD 3686700 -19.2708 -13.6062 -31.0509 0 0 -30.4365 PRESSURE: 3686700 -11596.7 -112.214 -248.575 -112.214 -12303.1 97.9692 -220.308 106.373 -13182.9 GPRESSURE: 3686700 490.739 194.842 49.4344 51.4524 185.613 149.001 -129.935 137.844 -1206.75 PRESSAVG: 3686700 701.613 10.9339 3.74674 10.9339 284.052 47.134 34.7594 49.7072 -1020.35 GPRESSAVG: 3686700 705.209 13.749 0.725892 5.31442 273.513 60.0025 31.2327 42.5068 -1019.43 ENERGY: 3686700 6415.0085 12139.4540 5003.3340 242.0056 -113329.1283 1249.4520 3.3445 0.0000 35184.3507 -53092.1790 308.2634 -88276.5297 -52904.9056 308.9856 -12360.9168 -176.8008 456311.0579 -11.5612 -13.5689 SMD 3686800 -19.0971 -13.4756 -31.0715 0 0 -29.0792 PRESSURE: 3686800 -10760.3 46.9648 -295.924 46.9648 -11872.2 194.591 -269.317 207.185 -13018.1 GPRESSURE: 3686800 1180.63 117.522 -165.856 143.5 452.645 -35.1209 -94.9027 34.5075 -1099.24 PRESSAVG: 3686800 857.515 -50.1548 -98.5571 -50.1548 310.793 45.6867 -72.5815 58.6734 -1217.37 GPRESSAVG: 3686800 851.561 -55.5691 -96.1854 -59.3435 310.815 30.9782 -70.9598 61.045 -1217.53 ENERGY: 3686800 6282.4326 12353.3589 5058.9538 234.0536 -113616.9876 1376.9577 3.1616 0.0000 35232.6792 -53075.3901 308.6868 -88308.0693 -52884.1178 309.3070 -11883.5222 178.0116 455805.6914 -16.3553 -18.3854 SMD 3686900 -19.2496 -13.5855 -30.9003 0 0 -41.0441 PRESSURE: 3686900 -11695.1 -161.659 16.516 -161.659 -12445.2 306.168 53.0998 310.174 -13612.8 GPRESSURE: 3686900 448.521 138.125 223.26 42.6798 123.922 242.971 41.6796 68.3695 -1468.14 PRESSAVG: 3686900 838.632 -48.1832 -146.033 -48.1832 269.516 138.966 -111.214 147.37 -1125.24 GPRESSAVG: 3686900 839.262 -47.5396 -145.242 -37.9245 275.515 143.057 -123.296 143.169 -1130.68 ENERGY: 3686900 6428.8123 12279.6829 4999.2984 242.1068 -113316.8173 1120.5112 3.5841 0.0000 35190.9515 -53051.8703 308.3212 -88242.8217 -52866.7033 308.7500 -12584.3669 -298.5660 455446.3294 -5.6991 -5.3003 SMD 3687000 -19.1142 -13.7344 -30.6261 0 0 -60.1616 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3687000 -10710.4 226.081 -58.2242 226.081 -11437.3 318.434 -27.4011 325.966 -12461.9 GPRESSURE: 3687000 1154.86 101.792 142.832 96.7923 604.493 182.418 38.852 202.922 -419.596 PRESSAVG: 3687000 744.838 -9.10591 -56.4505 -9.10591 234.017 129.092 -21.0975 132.508 -1014.4 GPRESSAVG: 3687000 748.505 -16.1875 -60.0934 -17.7156 233.682 125.385 -19.2439 142.705 -1015.93 TIMING: 3687000 CPU: 85816.9, 0.0243758/step Wall: 85816.9, 0.0243758/step, 15.6615 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3687000 6326.7427 12302.7293 5083.9031 231.3748 -113282.3339 1319.3521 2.9215 0.0000 34986.8065 -53028.5039 306.5326 -88015.3104 -52850.2925 309.2903 -11536.5510 446.5865 455654.0878 -11.8497 -11.2458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3687000 WRITING COORDINATES TO DCD FILE AT STEP 3687000 WRITING COORDINATES TO RESTART FILE AT STEP 3687000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3687000 FINISHED WRITING RESTART VELOCITIES SMD 3687100 -18.8749 -13.2667 -30.4451 0 0 -72.8099 PRESSURE: 3687100 -10891.1 118.699 -167.422 118.699 -12030.1 5.16529 -131.286 1.59369 -13854.7 GPRESSURE: 3687100 831.598 -60.9479 -25.3645 29.5489 -60.5507 65.221 -79.2895 -98.0334 -1521.86 PRESSAVG: 3687100 860.195 35.9589 -98.5097 35.9589 291.435 120.309 -65.6064 123.428 -1169.5 GPRESSAVG: 3687100 860.232 41.1725 -93.1421 32.2621 292.297 125.484 -58.7681 113.298 -1165.93 ENERGY: 3687100 6376.3150 12272.8498 5019.8218 248.6434 -113285.0171 1205.9017 3.7922 0.0000 35119.1194 -53038.5738 307.6919 -88157.6932 -52855.5765 308.6249 -12258.6310 -250.2698 456536.5503 -5.9571 -4.4655 SMD 3687200 -18.7687 -12.9085 -30.6692 0 0 -57.3039 PRESSURE: 3687200 -11327 -378.621 -484.354 -378.621 -11555.3 65.4924 -436.938 58.4607 -13086.7 GPRESSURE: 3687200 732.568 -371.611 -199.619 -160.206 688.027 65.3334 -174.021 15.7852 -756.769 PRESSAVG: 3687200 788.483 -34.8363 -69.7015 -34.8363 317.044 125.245 -28.2457 121.153 -1138.73 GPRESSAVG: 3687200 795.711 -26.5679 -65.2211 -23.5323 318.127 126.32 -20.8789 123.17 -1139.64 ENERGY: 3687200 6396.6591 12075.0691 5035.6792 236.8655 -113224.1595 1224.6773 4.7632 0.0000 35173.4535 -53076.9927 308.1679 -88250.4461 -52891.4822 307.9017 -11989.6499 221.2751 455875.2782 -11.0674 -8.6004 SMD 3687300 -18.7509 -12.7039 -30.3399 0 0 -80.2572 PRESSURE: 3687300 -11000.8 -14.127 -574.336 -14.127 -11964.2 -69.0067 -536.186 -81.8425 -12806.9 GPRESSURE: 3687300 1047.46 5.25017 -127.998 -50.793 524.154 131.669 -45.3357 -99.218 -621.623 PRESSAVG: 3687300 771.517 31.1131 -107.498 31.1131 255.047 105.69 -64.4436 95.2937 -999.102 GPRESSAVG: 3687300 763.54 20.512 -103.665 33.2016 261.228 107.024 -72.0298 99.297 -1001.36 ENERGY: 3687300 6257.0128 12252.1481 5015.8169 260.1394 -113234.5385 1153.3561 3.8095 0.0000 35192.2160 -53100.0398 308.3323 -88292.2558 -52912.7326 307.8773 -11923.9303 316.6644 455813.4182 9.1538 7.8035 SMD 3687400 -19.3633 -12.5044 -30.7617 0 0 -51.0189 PRESSURE: 3687400 -11533.3 -62.4864 -455.44 -62.4864 -11729.5 0.331562 -430.794 -16.6958 -13075.4 GPRESSURE: 3687400 1076.24 0.363657 -158.039 -109.009 552.021 75.0434 -134.134 -56.6342 -805.51 PRESSAVG: 3687400 689.777 -56.2686 -106.723 -56.2686 398.533 38.7589 -77.5528 25.3777 -1164.37 GPRESSAVG: 3687400 693.082 -52.5553 -115.504 -56.1088 388.604 33.6496 -69.3049 27.1523 -1163.53 ENERGY: 3687400 6358.8496 12175.2169 4987.4041 255.6447 -113564.8101 1503.6865 3.3412 0.0000 35336.3210 -52944.3461 309.5949 -88280.6671 -52752.8198 309.0346 -12112.7111 274.2502 455787.1485 -25.3522 -27.2821 SMD 3687500 -19.3439 -12.3738 -30.7293 0 0 -53.338 PRESSURE: 3687500 -11662.9 -74.8068 -159.933 -74.8068 -11759.5 -122.193 -129.852 -133.013 -13267.9 GPRESSURE: 3687500 702.27 -136.573 -42.6047 -115.73 419.098 -110.876 15.0339 -165.034 -1375.87 PRESSAVG: 3687500 781.858 7.51556 -42.3948 7.51556 341.505 -39.6916 -17.8694 -56.7819 -1046.25 GPRESSAVG: 3687500 778.437 12.7817 -42.8261 -3.19387 334.537 -35.0132 -20.6068 -66.4296 -1046.78 ENERGY: 3687500 6445.4609 12390.8881 5044.7092 250.1941 -113080.8779 1181.1152 2.4764 0.0000 34881.7891 -52884.2448 305.6125 -87766.0340 -52713.4106 309.2423 -12230.0975 -84.8338 456970.9857 25.7058 22.0633 SMD 3687600 -19.7438 -12.047 -30.9984 0 0 -34.7134 PRESSURE: 3687600 -11547.5 -15.5875 -206.484 -15.5875 -11798.3 317.149 -187.652 313.937 -13296.8 GPRESSURE: 3687600 635.01 67.4406 -112.056 -155.822 440.317 165.811 -56.5158 104.079 -1531.59 PRESSAVG: 3687600 750.26 -4.14546 -58.779 -4.14546 270.183 1.49693 -32.2039 -4.35192 -973.88 GPRESSAVG: 3687600 753.043 -2.93959 -55.2632 8.07275 270.815 0.00965408 -35.6186 5.61148 -971.185 ENERGY: 3687600 6349.7309 12351.7097 5001.5712 258.4886 -113136.2660 1155.3682 1.4477 0.0000 35235.9359 -52782.0139 308.7154 -88017.9498 -52598.0337 309.9056 -12214.1923 -152.0892 457913.5691 15.5211 17.5576 SMD 3687700 -19.7328 -11.6789 -31.0399 0 0 -31.8992 PRESSURE: 3687700 -11800.5 -0.974459 -178.125 -0.974459 -12097.3 103.261 -160.747 93.9225 -13681.9 GPRESSURE: 3687700 186.481 88.1381 51.1658 -26.6795 -53.4523 -145.347 -171.912 -38.3349 -1656.22 PRESSAVG: 3687700 695.392 -64.1996 -83.8636 -64.1996 391.42 -1.95394 -67.7852 -6.76169 -1088.11 GPRESSAVG: 3687700 684.296 -58.1934 -95.7591 -67.9029 410.322 -2.72108 -71.8884 -14.3415 -1087.93 ENERGY: 3687700 6383.1474 12340.2510 5029.0594 249.3359 -113024.5605 1064.7123 1.7750 0.0000 35186.0693 -52770.2102 308.2785 -87956.2794 -52585.9961 309.3986 -12526.5893 -507.7298 458712.7524 -0.4337 2.2304 SMD 3687800 -19.4225 -11.6779 -31.0263 0 0 -32.9124 PRESSURE: 3687800 -11090.6 -42.3294 -251.074 -42.3294 -11606.5 -83.783 -247.341 -88.736 -13006.3 GPRESSURE: 3687800 1036.15 -28.7425 -163.38 79.4407 513.626 -48.0397 -107.341 -148.785 -868.709 PRESSAVG: 3687800 707.775 -29.9916 -121.514 -29.9916 315.644 -43.2157 -114.738 -52.0164 -1021.01 GPRESSAVG: 3687800 711.231 -41.5692 -114.294 -36.7499 307.712 -46.8879 -109.768 -43.1617 -1013.7 ENERGY: 3687800 6348.6027 12201.9169 4976.8985 251.6498 -113261.6575 1294.7911 1.3802 0.0000 35348.2911 -52838.1272 309.6997 -88186.4183 -52658.1088 309.2897 -11901.1640 227.0221 457483.9780 0.8042 1.7481 SMD 3687900 -19.1615 -11.8403 -31.2322 0 0 -18.6754 PRESSURE: 3687900 -11015.1 48.8663 -194.171 48.8663 -11871.5 183.65 -177.82 171.269 -13083.8 GPRESSURE: 3687900 1032.36 180.122 -238.434 -8.20618 249.75 221.943 -189.639 131.404 -1253.93 PRESSAVG: 3687900 778.669 -3.96029 -89.44 -3.96029 295.668 3.97913 -83.7448 -4.99996 -1158.67 GPRESSAVG: 3687900 782.271 1.89971 -96.7085 11.4652 297.799 5.22139 -79.5523 -10.2065 -1169.7 ENERGY: 3687900 6292.4677 12198.0485 5038.5871 255.0938 -112916.6911 1096.6190 2.2741 0.0000 35235.0272 -52798.5737 308.7074 -88033.6009 -52615.0118 309.8899 -11990.1411 9.3950 458522.8414 -28.1097 -29.8756 SMD 3688000 -19.1738 -11.7636 -31.5372 0 -0 2.44702 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3688000 -11673.5 -11.3913 -191.497 -11.3913 -12429.7 328.167 -181.065 308.693 -13490.3 GPRESSURE: 3688000 600.328 -60.5012 -23.1402 85.537 58.096 174.144 -231.379 255.88 -1496.12 PRESSAVG: 3688000 802.541 69.6884 -135.719 69.6884 389.191 6.69217 -122.352 -5.35958 -1117.81 GPRESSAVG: 3688000 813.291 69.5969 -130.193 54.6307 390.188 10.314 -122.741 -11.5602 -1117.99 TIMING: 3688000 CPU: 85840.1, 0.0232511/step Wall: 85840.1, 0.0232511/step, 14.9324 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3688000 6428.8415 12292.9215 5026.8878 243.6192 -113575.9718 1310.2962 2.3435 0.0000 35448.7270 -52822.3352 310.5797 -88271.0622 -52636.2065 310.0546 -12531.1520 -279.2334 457216.4523 24.6394 28.4973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3688000 WRITING COORDINATES TO DCD FILE AT STEP 3688000 WRITING COORDINATES TO RESTART FILE AT STEP 3688000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3688000 FINISHED WRITING RESTART VELOCITIES SMD 3688100 -19.0815 -11.7768 -31.6131 0 -0 7.64782 PRESSURE: 3688100 -11276.1 137.27 -329.354 137.27 -11875.1 333.052 -320.631 310.086 -12630.1 GPRESSURE: 3688100 1059.02 -94.5913 -193.444 150.052 774.484 125.849 -217.528 297.202 -711.691 PRESSAVG: 3688100 793.873 90.7125 -42.9245 90.7125 381.65 9.63583 -33.3461 -14.2696 -1197.76 GPRESSAVG: 3688100 781.604 82.5088 -44.5533 98.4474 378.196 10.3879 -37.6404 0.655396 -1189.3 ENERGY: 3688100 6450.5677 12304.8549 5048.8200 249.0903 -113422.5408 1451.5505 2.2881 0.0000 35034.7245 -52880.6448 306.9525 -87915.3693 -52699.7354 309.9025 -11927.0944 373.9366 456721.7669 -7.4131 -9.8339 SMD 3688200 -19.234 -12.0117 -31.3964 0 0 -7.4732 PRESSURE: 3688200 -10925.2 38.0141 85.2673 38.0141 -11116 544.904 101.475 524.035 -12823.6 GPRESSURE: 3688200 1408.34 32.3624 91.3515 -118.289 1066.58 304.826 -39.182 410.468 -816.553 PRESSAVG: 3688200 697.746 65.899 71.3123 65.899 264.031 157.919 83.505 133.917 -1029.01 GPRESSAVG: 3688200 695.205 73.9333 67.2537 47.8584 265.155 164.086 86.0767 124.506 -1032.24 ENERGY: 3688200 6448.3762 12217.8421 5041.4057 257.5251 -113466.6041 1379.0668 1.4012 0.0000 35276.8873 -52844.0997 309.0741 -88120.9869 -52660.9152 308.6626 -11621.5929 552.7875 456767.2149 -22.4106 -23.9588 LDB: ============= START OF LOAD BALANCING ============== 85889.3 LDB: ============== END OF LOAD BALANCING =============== 85889.3 SMD 3688300 -19.1018 -12.4102 -31.462 0 0 -2.98453 PRESSURE: 3688300 -11962.9 15.8827 292.29 15.8827 -11628.1 584.813 316.947 572.446 -13540.2 GPRESSURE: 3688300 496.396 -160.601 31.3809 -130.096 379.607 394.087 -23.6003 377.353 -1744.18 PRESSAVG: 3688300 722.836 24.4703 9.57927 24.4703 413.356 207.815 30.0468 189.198 -1115.1 GPRESSAVG: 3688300 724.728 16.0045 6.56226 44.906 412.187 197.497 21.9746 184.391 -1111.74 ENERGY: 3688300 6310.5433 12268.3676 5027.6884 244.9825 -113033.6603 1029.8929 1.2289 0.0000 35283.3721 -52867.5847 309.1310 -88150.9567 -52678.3040 309.5729 -12377.0589 -289.3909 458162.0459 7.0306 8.3918 LDB: ============= START OF LOAD BALANCING ============== 85891.6 LDB: TIME 85891.6 LOAD: AVG 1.54516 MAX 1.59193 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26172 LDB: TIME 85891.6 LOAD: AVG 1.54516 MAX 1.59193 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26172 LDB: ============== END OF LOAD BALANCING =============== 85891.6 SMD 3688400 -18.6718 -12.3675 -31.515 0 0 0.625523 PRESSURE: 3688400 -11938.7 76.7434 -57.3421 76.7434 -11988.7 -63.2793 -44.0061 -75.6907 -13494.1 GPRESSURE: 3688400 538.078 117.25 27.3693 210.446 430.429 -170.817 -121.115 4.97487 -1471.16 PRESSAVG: 3688400 728.588 -35.9289 -19.8886 -35.9289 464.498 145.846 -2.02955 132.351 -1166.84 GPRESSAVG: 3688400 741.046 -37.8523 -9.42387 -43.2381 457.064 141.124 -0.413176 140.435 -1175.21 ENERGY: 3688400 6380.7847 12320.2005 5033.6638 255.4571 -113099.7572 1061.2758 0.9746 0.0000 35192.6886 -52854.7120 308.3365 -88047.4007 -52667.3096 309.1939 -12473.8593 -167.5504 457913.7788 8.7496 7.6335 SMD 3688500 -18.2409 -12.2667 -31.0262 0 0 -33.4088 PRESSURE: 3688500 -11868.8 -523.219 54.4248 -523.219 -11749.2 13.4328 69.1151 -7.59078 -12579.8 GPRESSURE: 3688500 462.239 -226.156 55.9728 -89.132 504.535 137.01 103.714 -42.6515 -720.566 PRESSAVG: 3688500 751.505 -48.4296 18.9548 -48.4296 415.243 -27.9704 33.9571 -46.8579 -1076.79 GPRESSAVG: 3688500 738.86 -32.5126 12.5635 -43.9847 420.475 -20.8227 31.294 -60.4236 -1076.53 ENERGY: 3688500 6381.2582 12203.5047 5097.0101 230.5783 -113220.5839 1144.0808 1.5775 0.0000 35325.5369 -52837.0375 309.5004 -88162.5744 -52662.0246 309.2881 -12065.9161 82.0693 456870.6105 29.9845 27.6014 SMD 3688600 -17.5451 -12.3531 -30.9076 0 0 -41.7148 PRESSURE: 3688600 -11489.9 296.582 -73.625 296.582 -10836.9 164.11 -65.1204 142.31 -12960.9 GPRESSURE: 3688600 1096.17 108.636 -228.48 304.762 966.814 61.362 -32.4066 269.319 -961.665 PRESSAVG: 3688600 794.092 71.427 165.81 71.427 443.21 36.7744 177.665 17.5232 -1262.84 GPRESSAVG: 3688600 800.782 59.9004 165.685 62.898 434.079 31.3303 183.579 22.3267 -1261.51 ENERGY: 3688600 6355.9686 12221.7025 5032.9199 266.2471 -113156.2463 1119.6461 2.1953 0.0000 35446.2641 -52711.3027 310.5581 -88157.5668 -52521.7053 310.1448 -11762.5696 367.1066 457212.9223 -8.5125 -8.8822 SMD 3688700 -18.0579 -12.1314 -30.9815 0 0 -36.6526 PRESSURE: 3688700 -11387.5 45.7905 338.53 45.7905 -11521.6 43.2317 354.621 19.7626 -13139.9 GPRESSURE: 3688700 1016.6 -94.5469 180.874 23.1965 569.045 -138.773 347.639 -41.1344 -915.875 PRESSAVG: 3688700 680.877 -25.7169 -81.3573 -25.7169 416.042 95.287 -70.141 72.6736 -1144.98 GPRESSAVG: 3688700 682.432 -29.3598 -70.9459 -18.2342 413.159 105.758 -64.9263 82.366 -1140.49 ENERGY: 3688700 6447.2800 12228.9802 5002.5616 252.3747 -113191.5386 1209.0237 3.1217 0.0000 35382.7872 -52665.4096 310.0020 -88048.1968 -52479.3851 309.7137 -12016.3266 223.2560 456474.2069 -16.0217 -14.9678 SMD 3688800 -18.2887 -12.3111 -31.5905 0 0 5.59105 PRESSURE: 3688800 -11626.9 267.17 -175.7 267.17 -12560.2 97.7245 -157.974 74.4365 -13400.8 GPRESSURE: 3688800 719.879 234.929 3.26766 247.145 -509.145 79.3865 52.6781 -62.4663 -1456.31 PRESSAVG: 3688800 773.055 -27.2285 -61.4307 -27.2285 354.535 23.9012 -43.4069 2.08547 -1217.08 GPRESSAVG: 3688800 763.986 -14.8368 -67.4463 -34.2327 357.726 8.54775 -42.6885 -7.68537 -1214.19 ENERGY: 3688800 6400.2938 12331.2323 5038.1260 259.2321 -113173.8598 993.1390 2.7616 0.0000 35405.4466 -52743.6285 310.2005 -88149.0751 -52557.5579 309.5283 -12529.2868 -415.1911 457151.0936 -29.8302 -30.8260 SMD 3688900 -18.6526 -12.7235 -31.8699 0 0 24.9358 PRESSURE: 3688900 -11890.8 23.4578 158.254 23.4578 -11464.1 -337.42 178.225 -353.823 -13601.4 GPRESSURE: 3688900 361.707 -21.9668 195.068 -107.611 367.291 -195.519 241.594 -252.172 -1420.77 PRESSAVG: 3688900 812.94 -21.8062 -32.7731 -21.8062 320.601 -26.4988 -11.5369 -45.8688 -1117.82 GPRESSAVG: 3688900 817.963 -22.7892 -25.4155 -12.1209 321.36 -17.7868 -27.0511 -32.5457 -1127.53 ENERGY: 3688900 6461.9427 12228.7480 5077.3521 256.8532 -112979.3944 988.4978 3.2770 0.0000 35129.4057 -52833.3179 307.7820 -87962.7237 -52648.8930 309.2042 -12318.7617 -230.5919 457181.8111 5.2384 3.9302 SMD 3689000 -18.0733 -12.8747 -32.1243 0 0 42.5395 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3689000 -11633.9 424.147 -51.0861 424.147 -11461.4 -554.517 -29.987 -567.262 -13106.7 GPRESSURE: 3689000 598.447 206.178 -110.673 65.9955 637.247 -270.227 35.7122 -403.295 -932.82 PRESSAVG: 3689000 786.495 -4.49022 -51.2018 -4.49022 412.261 -63.4965 -29.2876 -77.8133 -1219.58 GPRESSAVG: 3689000 781.172 -3.42589 -43.2802 -19.6563 417.797 -57.6008 -23.3774 -79.4431 -1219.24 TIMING: 3689000 CPU: 85863.5, 0.0234054/step Wall: 85863.5, 0.0234054/step, 15.0249 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3689000 6362.0730 12340.6684 5079.0105 266.9489 -113353.4579 1327.2712 2.8099 0.0000 35174.4301 -52800.2459 308.1765 -87974.6760 -52612.8044 309.1196 -12067.3308 100.9580 456835.8372 -6.9417 -6.7560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3689000 WRITING COORDINATES TO DCD FILE AT STEP 3689000 WRITING COORDINATES TO RESTART FILE AT STEP 3689000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3689000 FINISHED WRITING RESTART VELOCITIES SMD 3689100 -17.533 -12.6323 -32.218 0 0 48.9846 PRESSURE: 3689100 -10533.4 8.06196 24.5861 8.06196 -11265.3 -53.0948 33.1315 -64.743 -13163.1 GPRESSURE: 3689100 1311.26 77.4554 219.797 42.1563 767.668 -35.4736 -86.5094 97.1019 -956.88 PRESSAVG: 3689100 711.805 -24.6403 9.46623 -24.6403 508.817 -27.5989 27.1303 -39.0358 -1138.25 GPRESSAVG: 3689100 708.794 -25.7118 -6.95099 -8.84841 510.399 -32.5882 24.7806 -39.476 -1137.25 ENERGY: 3689100 6395.7660 12077.3174 5004.1258 256.8562 -113191.4614 1273.4797 1.0753 0.0000 35343.6606 -52839.1803 309.6592 -88182.8409 -52652.1723 309.6942 -11653.9271 374.0168 457997.4482 27.4584 27.3151 SMD 3689200 -17.1653 -12.2763 -31.8587 0 0 23.9504 PRESSURE: 3689200 -11035.9 322.965 -55.4778 322.965 -11384.6 -475.539 -38.0749 -491.752 -13328.2 GPRESSURE: 3689200 955.629 157.357 -118.007 123.505 626.195 -316.909 -157.672 -344.876 -1272.37 PRESSAVG: 3689200 776.807 145.416 -18.6038 145.416 330.07 -115.245 -7.13132 -127.783 -1126.42 GPRESSAVG: 3689200 782.116 147.463 -15.994 140.935 337.873 -117.773 -9.19024 -130.456 -1127.76 ENERGY: 3689200 6384.8320 12185.3047 5036.4916 266.1549 -113339.5990 1391.0867 1.2355 0.0000 35164.7179 -52909.7759 308.0914 -88074.4937 -52729.4585 309.6652 -11916.2476 103.1519 457893.8794 -6.5140 -2.5914 SMD 3689300 -17.0932 -12.4218 -31.8239 0 0 21.4588 PRESSURE: 3689300 -11673 144.284 120.788 144.284 -11622.1 -87.2317 127.993 -96.29 -13253 GPRESSURE: 3689300 493.307 105.911 -133.746 49.1686 568.59 5.66225 -100.952 -55.8201 -1039.48 PRESSAVG: 3689300 755.43 75.8622 -75.2214 75.8622 369.137 -78.4951 -60.9795 -90.2246 -1154.53 GPRESSAVG: 3689300 758.666 73.9636 -84.1252 62.9104 366.858 -80.3959 -54.6509 -97.4556 -1156.44 ENERGY: 3689300 6276.7365 12309.2213 5057.4711 243.7495 -113271.6645 1181.9821 0.6837 0.0000 35208.0753 -52993.7451 308.4713 -88201.8203 -52801.8238 309.0788 -12182.6992 7.4708 456715.0859 -9.9865 -10.3059 SMD 3689400 -17.4375 -12.7 -31.5692 0 0 3.69446 PRESSURE: 3689400 -11766.7 -198.115 4.69906 -198.115 -12044.2 -361.78 9.58938 -375.372 -13252.1 GPRESSURE: 3689400 484.918 -153.073 -248.852 -88.0306 190.006 -387.611 -131.152 -45.3961 -1378.01 PRESSAVG: 3689400 755.993 89.046 -60.9332 89.046 489.321 -174.557 -51.0954 -188.204 -1213.53 GPRESSAVG: 3689400 753.438 91.0149 -60.1143 97.038 486.351 -167.137 -41.7279 -178.43 -1208.3 ENERGY: 3689400 6395.4748 12185.1404 5034.4879 246.2593 -113278.7063 1173.0619 0.8063 0.0000 35185.3852 -53058.0904 308.2725 -88243.4756 -52874.4430 308.2775 -12354.3409 -234.3631 457232.7958 10.5955 10.4949 SMD 3689500 -18.0042 -12.9074 -32.0838 0 0 39.3839 PRESSURE: 3689500 -11588.8 -220.865 -33.2529 -220.865 -12013.6 -332.65 -32.5386 -341.366 -13525.3 GPRESSURE: 3689500 698.665 -126.185 -52.5707 -154.682 246.399 -241.436 52.5133 -278.687 -1401.88 PRESSAVG: 3689500 740.33 46.3592 -4.18004 46.3592 455.944 -128.013 -7.16139 -138.625 -1145.34 GPRESSAVG: 3689500 738.823 51.8048 -3.04588 52.2281 452.874 -132.096 -20.8735 -135.399 -1146.3 ENERGY: 3689500 6378.8325 12147.1845 4990.2060 232.3645 -113094.2382 897.1397 0.8272 0.0000 35368.6626 -53079.0211 309.8782 -88447.6837 -52894.3285 308.9992 -12375.8789 -152.2704 456902.5906 16.9778 15.1337 SMD 3689600 -18.0619 -13.2099 -32.034 0 0 35.8478 PRESSURE: 3689600 -11333.3 16.3425 -354.043 16.3425 -11708.5 -541.162 -352.891 -543.382 -13282 GPRESSURE: 3689600 1031.89 56.5964 -206.382 240.687 451.592 -359.239 -13.5764 -336.598 -1008.2 PRESSAVG: 3689600 834.301 81.3783 -61.0943 81.3783 378.306 -197.247 -58.0632 -203.51 -1226.44 GPRESSAVG: 3689600 838.372 76.9946 -59.9941 71.5569 376.97 -200.329 -46.5485 -210.392 -1227.48 ENERGY: 3689600 6436.1161 12133.4114 5064.2812 248.0652 -113376.2586 1182.0496 0.4404 0.0000 35329.8384 -52982.0563 309.5381 -88311.8947 -52796.0984 309.0609 -12107.9404 158.4272 456029.5705 -4.6103 -4.0450 SMD 3689700 -18.3228 -13.2445 -32.1607 0 0 44.5814 PRESSURE: 3689700 -11031.8 -51.8228 116.549 -51.8228 -12108.8 -660.907 107.965 -669.761 -13546.2 GPRESSURE: 3689700 887.576 22.4701 -59.3501 190.748 9.70158 -416.31 109.112 -538.936 -1197.99 PRESSAVG: 3689700 996.686 -8.65797 76.3726 -8.65797 303 -178.764 73.0998 -184.437 -1307.23 GPRESSAVG: 3689700 987.866 -13.493 83.0046 2.24397 301.888 -168.676 66.184 -181.535 -1302.35 ENERGY: 3689700 6366.2516 12265.2714 5043.4846 250.1625 -113111.1455 908.3284 0.4745 0.0000 35220.4886 -53056.6839 308.5800 -88277.1725 -52867.6035 309.0683 -12228.9234 -100.2358 456870.3579 -2.5159 -4.1996 SMD 3689800 -18.5067 -12.6479 -31.7809 0 0 18.1303 PRESSURE: 3689800 -11335.7 17.2104 -160.918 17.2104 -11816.3 -416.421 -172.914 -428.949 -13333.4 GPRESSURE: 3689800 818.303 52.591 -89.3755 4.12788 374.108 -219.211 -82.5422 -262.057 -1136.39 PRESSAVG: 3689800 784.11 89.6199 28.5022 89.6199 367.159 -148.979 18.5443 -161.777 -1247.08 GPRESSAVG: 3689800 793.575 83.4858 22.3621 81.8446 371.452 -148.774 24.4324 -160.408 -1256.31 ENERGY: 3689800 6382.6477 12162.3777 5006.9390 258.5045 -113330.0923 1213.5509 2.6517 0.0000 35205.5164 -53097.9044 308.4488 -88303.4208 -52914.0890 309.0954 -12161.8100 18.6726 456822.5080 -31.9361 -30.4273 SMD 3689900 -18.8458 -12.0805 -31.2559 0 0 -18.4211 PRESSURE: 3689900 -11479.1 -305.639 -186.079 -305.639 -11791.7 -206.661 -195.161 -214.273 -13605.9 GPRESSURE: 3689900 532.604 -191.3 -190.168 -166.375 167.709 -254.741 -61.0792 -431.419 -1282.05 PRESSAVG: 3689900 799.139 -58.8122 -34.8026 -58.8122 450.198 -167.537 -50.5188 -175.725 -1146.16 GPRESSAVG: 3689900 792.002 -59.1673 -31.9332 -59.9854 445.011 -167.531 -59.3554 -180.366 -1142.24 ENERGY: 3689900 6318.1123 12192.5636 5049.2842 240.0068 -112986.8485 969.9087 1.3393 0.0000 34983.5537 -53232.0800 306.5041 -88215.6337 -53043.4638 308.0635 -12292.2603 -193.9130 457920.0191 34.3933 31.5923 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3690000 -18.9752 -11.3271 -30.8639 0 0 -45.7271 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3690000 -10617.8 -161.457 -18.6998 -161.457 -11733.5 -264.647 -23.8306 -267.343 -13452.5 GPRESSURE: 3690000 1272.51 31.9297 -77.8461 -173.722 547.118 -223.349 -9.61281 -304.344 -1130.11 PRESSAVG: 3690000 834.12 -93.9893 78.0586 -93.9893 378.988 -28.8448 68.8213 -34.4695 -1221.66 GPRESSAVG: 3690000 839.799 -86.0387 77.3636 -90.0144 382.264 -35.4236 67.9107 -21.2978 -1218.34 TIMING: 3690000 CPU: 85886.8, 0.0232646/step Wall: 85886.8, 0.0232646/step, 14.9281 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690000 6417.8309 12243.3814 5025.3815 243.1531 -113544.1651 1340.7509 1.4035 0.0000 35089.3384 -53182.9255 307.4310 -88272.2638 -53003.3109 308.2152 -11934.6184 229.8410 456634.8328 -2.8519 1.2397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3690000 WRITING COORDINATES TO DCD FILE AT STEP 3690000 WRITING COORDINATES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART VELOCITIES SMD 3690100 -18.9768 -10.9742 -31.0172 0 0 -35.1427 PRESSURE: 3690100 -11729.5 -58.3017 -48.6102 -58.3017 -11981 133.583 -43.3012 121.15 -13353.5 GPRESSURE: 3690100 276.173 35.2927 -215.41 -114.044 68.3489 111.891 -90.0796 -36.4289 -1206.59 PRESSAVG: 3690100 764.843 -82.4646 -44.6466 -82.4646 347.096 5.14508 -40.5977 -2.61857 -1079.81 GPRESSAVG: 3690100 767.685 -89.6249 -41.0525 -85.8924 344.302 1.07521 -38.2801 -7.4976 -1076.73 ENERGY: 3690100 6447.9202 12186.5734 5005.9818 248.2998 -113437.0885 1159.8047 1.0803 0.0000 35239.7588 -53147.6695 308.7488 -88387.4283 -52960.5367 308.7730 -12354.6778 -287.3550 456892.6030 10.7111 11.7509 SMD 3690200 -18.5382 -11.3036 -31.3289 0 0 -13.5535 PRESSURE: 3690200 -11381.1 133.016 -168.455 133.016 -11828 -245.434 -156.676 -264.942 -13073 GPRESSURE: 3690200 702.165 4.48628 -63.3947 -50.5084 251.962 -301.281 -92.1294 -306.407 -1120.2 PRESSAVG: 3690200 863.916 8.7878 82.1657 8.7878 415.586 -57.3603 88.5875 -73.6799 -1263.19 GPRESSAVG: 3690200 862.809 10.6335 77.3374 9.65648 416.423 -49.6825 100.779 -78.7218 -1268.88 ENERGY: 3690200 6396.3137 12329.4498 5047.8319 245.5743 -113440.5401 1197.4936 1.2461 0.0000 35156.6372 -53065.9935 308.0206 -88222.6307 -52880.9256 308.9942 -12094.0328 -55.3577 457519.1782 5.4366 3.4506 SMD 3690300 -18.0409 -12.0814 -31.3244 0 0 -13.9364 PRESSURE: 3690300 -11434.5 54.0838 -233.67 54.0838 -11712.6 -224.686 -219.864 -243.272 -13006.8 GPRESSURE: 3690300 744.629 -104.533 -142.289 -206.122 494.155 -271.985 -139.305 -210.016 -1026.11 PRESSAVG: 3690300 778.58 -13.3595 -60.9415 -13.3595 439.623 0.157187 -49.4969 -20.391 -1119.46 GPRESSAVG: 3690300 783.091 -5.04799 -60.6338 -9.95052 439.471 -6.50872 -49.905 -32.1278 -1120.81 ENERGY: 3690300 6396.2742 12269.2296 5025.4309 230.3971 -113073.3049 1009.1853 2.0368 0.0000 34955.6578 -53185.0931 306.2597 -88140.7509 -53000.2016 308.1245 -12051.3256 70.8900 458250.1165 32.9144 33.9159 SMD 3690400 -17.7982 -13.069 -31.0377 0 0 -33.9296 PRESSURE: 3690400 -10906.4 309.423 35.1785 309.423 -12053.9 -240.75 42.3711 -255.19 -13377.9 GPRESSURE: 3690400 814.779 41.8231 127.627 239.636 175.57 -51.6956 111.852 1.50481 -1309.15 PRESSAVG: 3690400 706.57 9.70847 49.3718 9.70847 343.048 -132.627 58.4273 -149.139 -1111.84 GPRESSAVG: 3690400 705.269 5.38017 46.4619 -0.265521 347.446 -132.789 52.5732 -130.583 -1118.34 ENERGY: 3690400 6303.3466 12208.7539 5005.2468 255.0273 -113585.6071 1322.8842 1.3935 0.0000 35229.7561 -53259.1987 308.6612 -88488.9549 -53065.4753 308.0470 -12112.7491 -106.2677 457449.7500 -20.7412 -21.8742 SMD 3690500 -17.8548 -13.7779 -30.3361 0 0 -82.7419 PRESSURE: 3690500 -11806.2 -45.1235 238.048 -45.1235 -12373.9 38.0627 250.472 21.1724 -12747.7 GPRESSURE: 3690500 488.72 -11.7348 301.55 -198.582 92.3096 -25.0955 86.1669 107.01 -903.184 PRESSAVG: 3690500 764.423 56.3549 28.4127 56.3549 216.844 13.9317 39.5998 -0.83353 -1035.55 GPRESSAVG: 3690500 753.475 49.4882 28.2473 66.995 217.677 10.2677 46.8528 -1.0738 -1024.75 ENERGY: 3690500 6416.0354 12270.7240 5016.9207 251.8345 -113450.0638 1181.8682 2.6440 0.0000 35152.1255 -53157.9116 307.9811 -88310.0370 -52973.4526 307.9189 -12309.2676 -107.3846 458141.0963 -18.0941 -17.8649 SMD 3690600 -18.0277 -13.9 -29.8138 0 0 -119.1 PRESSURE: 3690600 -11709.6 236.178 69.8242 236.178 -12196.1 -20.7651 79.5885 -33.6305 -12910.6 GPRESSURE: 3690600 590.441 157.889 41.8643 206.14 41.5034 39.1788 110.764 24.0387 -1000.02 PRESSAVG: 3690600 723.386 -9.8672 36.6659 -9.8672 266.085 48.4979 51.7533 33.8478 -983.029 GPRESSAVG: 3690600 735.506 -9.08653 41.4945 -14.2251 259.869 50.2117 41.6341 31.9712 -981.895 ENERGY: 3690600 6337.7557 12329.8098 5051.9897 264.8278 -113338.6425 1136.7343 1.9738 0.0000 35077.8247 -53137.7267 307.3301 -88215.5514 -52949.7018 308.9708 -12272.1021 -122.6910 458044.1257 2.1472 4.4930 SMD 3690700 -17.984 -13.8083 -30.0292 0 0 -104.206 PRESSURE: 3690700 -11494.3 -6.51548 253.526 -6.51548 -11631.6 146.573 260.697 136.208 -13118 GPRESSURE: 3690700 637.323 -151.581 465.573 -101.451 543.431 88.5101 306.704 51.5642 -1255.53 PRESSAVG: 3690700 624.867 34.7769 24.2383 34.7769 389.444 -83.8224 33.875 -96.4503 -1025.47 GPRESSAVG: 3690700 621.847 28.1697 25.5268 34.627 386.975 -77.6161 39.5827 -94.7667 -1028.56 ENERGY: 3690700 6408.4919 12220.0875 4997.9638 243.5588 -113624.0754 1443.7239 1.9879 0.0000 35168.9590 -53139.3026 308.1285 -88308.2616 -52959.3305 308.5987 -12081.2928 -24.9258 457229.8899 -3.7184 -6.5796 SMD 3690800 -18.5588 -13.9164 -29.737 0 0 -124.577 PRESSURE: 3690800 -11387.6 -383.575 217.449 -383.575 -11871.1 -82.547 226.88 -86.7019 -13005.8 GPRESSURE: 3690800 924.611 -277.876 209.621 -211.621 394.024 -42.919 274.883 -250.819 -878.661 PRESSAVG: 3690800 654.765 -27.2333 13.1964 -27.2333 382.794 -26.6117 19.6695 -36.1251 -1073.36 GPRESSAVG: 3690800 650.362 -24.1992 16.812 -24.0383 381.326 -30.7287 20.5094 -38.4914 -1069.42 ENERGY: 3690800 6254.5246 12373.0842 4967.8744 236.3984 -113762.2322 1524.0860 1.5901 0.0000 35206.1703 -53198.5044 308.4546 -88404.6746 -53012.9770 309.3539 -12088.1748 146.6577 457628.8142 -11.9332 -12.5757 SMD 3690900 -18.7954 -13.877 -29.9635 0 0 -108.906 PRESSURE: 3690900 -11834.4 -54.1216 14.8455 -54.1216 -12032.1 -141.164 18.7303 -140.996 -13333.7 GPRESSURE: 3690900 222.744 -143.247 -94.7729 -111.987 216.163 -48.1605 98.8941 -110.758 -1368.55 PRESSAVG: 3690900 667.839 -17.7724 18.6104 -17.7724 263.841 -32.6414 25.5132 -33.2382 -961.982 GPRESSAVG: 3690900 667.41 -9.35403 11.5324 -17.8795 270.33 -23.9984 25.3544 -36.1535 -961.446 ENERGY: 3690900 6411.8315 12248.1731 4993.6060 243.3356 -113390.4998 1160.0598 1.8344 0.0000 35157.7793 -53173.8801 308.0306 -88331.6594 -52985.4624 308.1855 -12400.0530 -309.8820 459087.7767 -10.1010 -7.9020 SMD 3691000 -18.688 -14.0023 -30.3201 0 0 -84.2004 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3691000 WRITING COORDINATES TO RESTART FILE AT STEP 3691000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3691000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3691000 -11454.8 -48.0667 -63.693 -48.0667 -11575.5 -295.376 -55.395 -289.113 -13118.1 GPRESSURE: 3691000 534.024 69.699 29.032 -9.09146 339.489 -292.487 141.051 -37.6481 -1250.93 PRESSAVG: 3691000 617.911 -119.451 9.98329 -119.451 385.537 45.4916 14.4003 48.8293 -987.961 GPRESSAVG: 3691000 620.918 -126.339 3.43648 -121.48 383.89 39.7167 12.1849 45.8587 -988.325 TIMING: 3691000 CPU: 85910.2, 0.0234364/step Wall: 85910.2, 0.0234364/step, 15.0319 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3691000 6377.7714 12184.8578 5008.5613 260.8912 -113286.8558 1100.5152 1.7781 0.0000 35142.7503 -53209.7305 307.8989 -88352.4808 -53021.2785 308.2339 -12049.4728 -125.8058 459031.9376 5.1623 5.4944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3691000 SMD 3691100 -17.9915 -14.0861 -30.4244 0 0 -77.0235 PRESSURE: 3691100 -10981.7 -51.5894 123.972 -51.5894 -11660 83.3816 128.376 87.7581 -13117.6 GPRESSURE: 3691100 1005.05 -100.013 338.82 46.6175 497.269 60.7845 147.55 105.075 -1094.45 PRESSAVG: 3691100 682.13 31.5222 28.6883 31.5222 468.655 -4.36114 32.1463 0.487677 -1076.24 GPRESSAVG: 3691100 687.356 32.8709 36.0422 44.1885 467.313 -4.17236 35.875 5.43517 -1083.7 ENERGY: 3691100 6401.4934 12280.5473 4968.6833 235.6232 -113439.8838 1297.5481 1.2562 0.0000 35065.3865 -53189.3459 307.2211 -88254.7324 -53002.6440 308.2153 -11919.7613 135.9592 458165.5256 24.8473 23.6576 SMD 3691200 -17.7823 -13.9218 -30.3815 0 0 -80.0745 PRESSURE: 3691200 -12118.5 -169.102 191.131 -169.102 -12122.7 135.185 186.288 132.39 -14189.2 GPRESSURE: 3691200 -43.1947 -108.709 186.385 -95.3015 -200.615 191.921 235.41 98.8627 -1973.46 PRESSAVG: 3691200 699.576 4.58811 38.9641 4.58811 368.768 0.528247 40.6377 1.22544 -1076.82 GPRESSAVG: 3691200 694.285 3.04035 36.3784 -1.32985 371.542 6.93241 37.2161 -6.94375 -1067.42 ENERGY: 3691200 6415.0087 12345.0706 4957.4481 232.4563 -113117.4579 908.3728 1.8582 0.0000 35026.6771 -53230.5661 306.8820 -88257.2432 -53044.7008 308.5274 -12810.1139 -739.0913 458073.3008 -2.8257 -0.5313 SMD 3691300 -18.0438 -14.1842 -30.6245 0 0 -63.2624 PRESSURE: 3691300 -11313.3 -97.8481 -253.467 -97.8481 -12137.1 78.3696 -272.074 85.1087 -13526.4 GPRESSURE: 3691300 899.049 26.9671 -338.786 -28.5068 212.414 52.7378 -80.9792 67.6437 -1177.19 PRESSAVG: 3691300 777.649 37.1708 65.7528 37.1708 333.742 30.0977 54.0465 32.4255 -1071.04 GPRESSAVG: 3691300 787.542 46.7264 77.6389 33.529 334.19 21.7893 55.7632 37.9837 -1075.64 ENERGY: 3691300 6471.6507 12245.5388 4997.9052 243.6628 -113438.0591 1254.1454 2.0176 0.0000 34978.1957 -53244.9428 306.4572 -88223.1385 -53061.8834 308.3856 -12325.6038 -21.9101 456330.1498 13.4494 15.3648 SMD 3691400 -18.0707 -14.129 -30.0226 0 0 -105.148 PRESSURE: 3691400 -11367.4 -281.696 133.274 -281.696 -12228.8 110.117 120.958 103.265 -13457.4 GPRESSURE: 3691400 818.825 -108.279 176.312 -108.246 198.028 26.2431 27.2786 35.204 -1028.39 PRESSAVG: 3691400 838.55 -67.1368 73.9611 -67.1368 246.018 -35.412 51.9029 -23.6871 -1118.82 GPRESSAVG: 3691400 837.133 -73.9493 61.898 -63.0078 248.562 -27.7343 61.9651 -35.8653 -1120.95 ENERGY: 3691400 6498.5959 12270.5665 5001.3474 261.8036 -113591.0366 1187.2685 1.3678 0.0000 35154.3949 -53215.6919 308.0009 -88370.0869 -53036.7435 308.1457 -12351.1791 -3.8449 456205.8239 -11.4181 -11.7515 SMD 3691500 -18.3871 -14.4259 -30.048 0 0 -103.452 PRESSURE: 3691500 -11447.5 -186.365 237.786 -186.365 -11844.6 39.1866 209.326 80.9508 -13157.9 GPRESSURE: 3691500 945.579 38.1774 101.009 143.456 587.218 97.6942 127.017 138.849 -765.918 PRESSAVG: 3691500 637.263 -146.733 32.6436 -146.733 448.801 -63.3877 13.712 -58.6331 -1054.63 GPRESSAVG: 3691500 628.759 -144.74 44.8777 -152.493 451.145 -64.9609 -10.8865 -46.5422 -1047.46 ENERGY: 3691500 6445.4208 12232.0844 4957.6702 244.3028 -113229.1078 1055.2398 1.1618 0.0000 35109.5815 -53183.6464 307.6083 -88293.2279 -53006.8710 307.8379 -12149.9807 255.6264 456790.1474 10.4791 10.8154 SMD 3691600 -18.2588 -14.1144 -29.813 0 0 -119.851 PRESSURE: 3691600 -11759.7 -152.689 -91.4445 -152.689 -11738.3 102.395 -98.9269 89.4251 -13341.1 GPRESSURE: 3691600 912.44 133.72 -67.9407 -46.9804 595.349 192.614 -140.281 64.6359 -1076.48 PRESSAVG: 3691600 682.123 -6.85159 91.4334 -6.85159 491.67 5.55746 78.6241 9.4778 -1141.02 GPRESSAVG: 3691600 677.443 -6.72891 82.5085 1.13773 483.661 6.42914 90.103 10.282 -1132.68 ENERGY: 3691600 6381.5834 12270.0045 4958.9737 227.6556 -113848.6991 1499.1968 1.8058 0.0000 35329.9816 -53179.4977 309.5393 -88509.4793 -52991.6107 308.8896 -12279.7311 143.7699 456560.3331 10.9256 9.4732 SMD 3691700 -18.2321 -14.0321 -30.0735 0 0 -101.824 PRESSURE: 3691700 -11671.7 -235.777 -43.1323 -235.777 -12253.4 -29.8535 -48.4361 -29.3507 -13628.5 GPRESSURE: 3691700 469.681 -71.0738 -226.338 -47.473 231.49 -127.29 -7.59973 41.6319 -1465.45 PRESSAVG: 3691700 694.035 -5.41683 39.5212 -5.41683 482.529 178.482 29.5884 169.742 -1110.97 GPRESSAVG: 3691700 697.694 -6.97488 41.945 -13.3157 486.494 174.591 38.711 166.814 -1133.11 ENERGY: 3691700 6400.0516 12288.3691 4972.9923 231.6083 -113322.7890 998.4387 2.4215 0.0000 35099.1633 -53329.7443 307.5170 -88428.9076 -53134.2263 309.0394 -12517.8641 -254.7603 456672.1581 21.8643 17.0248 SMD 3691800 -18.3762 -14.3455 -30.1493 0 0 -96.6231 PRESSURE: 3691800 -10950 452.267 217.656 452.267 -11496.6 59.8737 197.699 74.8727 -13197.7 GPRESSURE: 3691800 778.476 264.494 -35.3081 394.57 789.516 -99.2938 139.483 -176.5 -910.354 PRESSAVG: 3691800 767.832 52.8314 77.3756 52.8314 365.541 34.304 65.6791 36.5378 -1127.44 GPRESSAVG: 3691800 764.356 55.5672 78.7121 44.132 359.458 37.9652 56.618 38.0836 -1125.97 ENERGY: 3691800 6373.1280 12355.0937 4940.5346 261.1753 -113357.9491 1056.1569 3.2508 0.0000 35045.7604 -53322.8494 307.0492 -88368.6099 -53138.2764 308.4340 -11881.4365 219.2128 456018.6584 1.9792 -0.7180 SMD 3691900 -18.384 -14.3683 -30.3295 0 0 -84.172 PRESSURE: 3691900 -11275.4 77.9613 150.035 77.9613 -11604.1 -99.5116 130.054 -80.5011 -12867.6 GPRESSURE: 3691900 579.695 -136.922 26.4605 -89.7255 408.961 -84.5109 -51.97 -177.418 -974.151 PRESSAVG: 3691900 627.047 54.7945 92.5356 54.7945 464.877 -65.2131 69.5371 -33.3139 -1076.73 GPRESSAVG: 3691900 625.491 55.4733 99.8955 61.0026 465.741 -76.9822 72.6573 -32.7927 -1069.86 ENERGY: 3691900 6333.9753 12260.8154 4995.1314 255.0397 -113520.8777 1226.8920 3.7774 0.0000 35220.3061 -53224.9403 308.5784 -88445.2464 -53034.1763 309.1343 -11915.6991 4.8349 454829.0031 5.0653 7.1238 SMD 3692000 -18.3201 -14.3955 -30.3626 0 0 -81.9452 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3692000 -11161.3 312.703 -38.3607 312.703 -12017.1 -408.305 -62.2813 -377.069 -12598 GPRESSURE: 3692000 660.29 86.6484 13.713 172.211 -237.811 -492.764 -10.2028 -452.811 -870.278 PRESSAVG: 3692000 793.581 32.9993 131.642 32.9993 353.306 -67.8841 112.614 -55.7914 -1121.06 GPRESSAVG: 3692000 805.133 33.8187 125.716 32.4361 352.832 -57.4438 109.217 -53.0491 -1125.85 TIMING: 3692000 CPU: 85933.6, 0.0233833/step Wall: 85933.6, 0.0233833/step, 14.9913 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3692000 6294.4617 12289.1501 5050.4960 258.9356 -113217.7749 899.6457 2.3347 0.0000 35251.2173 -53171.5338 308.8492 -88422.7511 -52982.6333 308.2300 -11925.4644 -149.2660 456111.9898 8.6101 10.7041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3692000 WRITING COORDINATES TO DCD FILE AT STEP 3692000 WRITING COORDINATES TO RESTART FILE AT STEP 3692000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3692000 FINISHED WRITING RESTART VELOCITIES SMD 3692100 -18.5812 -14.2414 -30.5366 0 0 -69.9206 PRESSURE: 3692100 -11938.5 -53.0555 -85.8523 -53.0555 -12152.1 5.22595 -101.637 4.78226 -13338.4 GPRESSURE: 3692100 340.712 30.6736 -128.145 -79.1549 86.6458 -63.9877 -82.1796 148.535 -1252.07 PRESSAVG: 3692100 671.507 -22.3769 139.583 -22.3769 384.334 -125.947 114.531 -98.4492 -1156.24 GPRESSAVG: 3692100 670.376 -31.7373 138.485 -9.75128 399.608 -117.691 106.086 -106.065 -1152.38 ENERGY: 3692100 6432.0523 12166.8597 4952.2090 243.8799 -113287.5248 1072.2746 2.0203 0.0000 35248.2456 -53169.9833 308.8232 -88418.2289 -52983.3735 308.4910 -12476.3612 -274.9035 456086.8598 -33.4680 -27.4656 SMD 3692200 -19.0846 -14.3261 -30.3596 0 0 -82.2892 PRESSURE: 3692200 -11960.3 -121.075 -65.7942 -121.075 -12051.4 153.71 -86.2582 150.87 -13302.6 GPRESSURE: 3692200 532.022 -116.331 148.087 -32.7461 135.064 106.128 135.304 113.087 -1347.86 PRESSAVG: 3692200 747.963 -12.9518 131.205 -12.9518 317.014 -28.9917 114.189 -29.758 -1087.14 GPRESSAVG: 3692200 741.427 -4.5998 129.815 -19.0885 312.001 -33.3318 119.792 -32.0373 -1073.01 ENERGY: 3692200 6407.9936 12407.4834 5037.7523 246.0168 -113382.5806 1113.5850 1.4444 0.0000 35058.3805 -53109.9246 307.1597 -88168.3051 -52923.7913 309.2486 -12438.0753 -226.9242 455686.3846 -7.3878 -6.5279 LDB: ============= START OF LOAD BALANCING ============== 85982.7 LDB: ============== END OF LOAD BALANCING =============== 85982.7 SMD 3692300 -19.2199 -14.6858 -30.4007 0 0 -79.5036 PRESSURE: 3692300 -11517.7 -0.258633 60.2824 -0.258633 -12024.6 -76.0737 45.6959 -33.0766 -13107.8 GPRESSURE: 3692300 873.588 141.227 286.273 47.9044 318.436 55.1514 184.324 188.549 -985.43 PRESSAVG: 3692300 782.406 -127.557 133.373 -127.557 435.822 4.65798 114.829 12.8213 -1146.61 GPRESSAVG: 3692300 786.96 -136.901 125.64 -129.206 432.48 -0.460986 119.509 23.3348 -1161.65 ENERGY: 3692300 6335.3113 12275.9193 4990.9176 254.6150 -112884.5642 849.2375 1.3551 0.0000 35016.6561 -53160.5523 306.7942 -88177.2084 -52967.1244 308.5342 -12216.6954 68.8645 455664.1680 23.8712 19.2635 LDB: ============= START OF LOAD BALANCING ============== 85985.1 LDB: TIME 85985.1 LOAD: AVG 1.54494 MAX 1.608 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26027 LDB: TIME 85985.1 LOAD: AVG 1.54494 MAX 1.608 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26027 LDB: ============== END OF LOAD BALANCING =============== 85985.1 SMD 3692400 -19.3589 -14.6458 -30.2849 0 0 -87.618 PRESSURE: 3692400 -10781.1 18.7206 131.425 18.7206 -11636.4 71.145 137.146 78.097 -12748.5 GPRESSURE: 3692400 1266.46 -62.7534 64.0566 -56.4765 800.143 -28.6305 207.314 170.74 -603.894 PRESSAVG: 3692400 817.839 -25.1812 102.989 -25.1812 298.078 55.2241 102.97 73.8686 -1117.66 GPRESSAVG: 3692400 813.844 -22.2719 101.9 -31.4454 294.46 57.883 107.488 74.0802 -1119.35 ENERGY: 3692400 6281.2030 12240.7297 4964.0088 247.6787 -113350.3496 1230.4337 0.8933 0.0000 35273.4219 -53111.9804 309.0438 -88385.4023 -52933.1441 308.7822 -11721.9729 487.5685 455792.6703 -0.5814 -3.6822 SMD 3692500 -19.481 -14.4826 -30.1186 0 0 -99.2445 PRESSURE: 3692500 -11263.7 35.0625 -214.413 35.0625 -11870.2 57.8619 -210.122 59.1789 -13456.9 GPRESSURE: 3692500 435.061 43.8448 -55.5595 -26.9508 -21.2125 134.186 5.82782 156.056 -1441.31 PRESSAVG: 3692500 875.461 -0.978783 90.32 -0.978783 305.679 61.211 90.9426 62.7109 -1194.68 GPRESSAVG: 3692500 874.147 9.56306 103.449 7.79432 306.38 58.2659 82.8123 55.9851 -1192.64 ENERGY: 3692500 6404.7188 12416.3638 5001.5024 242.6898 -113337.2033 1027.1653 1.6203 0.0000 35100.0837 -53143.0592 307.5251 -88243.1428 -52961.2999 309.3911 -12196.9106 -342.4873 456916.5215 -4.5138 -4.0381 SMD 3692600 -19.3369 -14.6128 -30.6203 0 0 -64.4552 PRESSURE: 3692600 -11409.2 -15.8581 -66.0225 -15.8581 -11741 201.937 -65.9222 201.192 -13525.8 GPRESSURE: 3692600 685.813 -15.3222 -93.9955 -41.5479 227.398 253.515 -81.1532 303.697 -1249.55 PRESSAVG: 3692600 786.403 -51.6248 -23.6029 -51.6248 405.662 65.4113 -24.0319 68.2608 -1163.2 GPRESSAVG: 3692600 788.708 -57.7793 -26.8291 -52.85 406.283 62.9438 -18.5484 69.5092 -1159.21 ENERGY: 3692600 6462.9586 12277.8566 4965.9911 248.9586 -113032.2511 891.9543 1.3744 0.0000 35114.3841 -53068.7734 307.6504 -88183.1576 -52889.6820 308.7625 -12225.3013 -112.1143 457899.4433 9.6215 11.9271 SMD 3692700 -19.1335 -14.4438 -31.024 0 0 -36.4751 PRESSURE: 3692700 -11482.3 321.206 82.7565 321.206 -11906.1 -83.7019 97.2538 -98.6949 -13923.5 GPRESSURE: 3692700 920.523 152.302 8.22368 294.483 396.51 -83.8028 -51.5429 -58.2254 -1398.94 PRESSAVG: 3692700 706.084 32.471 -72.1841 32.471 486.614 49.794 -63.441 39.4394 -1176.3 GPRESSAVG: 3692700 713.453 36.1275 -75.3962 26.9425 491.231 52.8737 -65.5154 39.1256 -1181.55 ENERGY: 3692700 6467.4912 12221.9550 4996.3799 245.9589 -113372.5408 1335.2996 4.0125 0.0000 35078.7791 -53022.6646 307.3384 -88101.4437 -52837.5373 308.1057 -12437.2868 -27.3016 456031.8743 5.4659 7.7122 SMD 3692800 -19.3122 -14.5386 -30.9248 0 0 -43.44 PRESSURE: 3692800 -11428.3 355.058 -197.889 355.058 -11926.1 80.3282 -179.432 72.7089 -13376.3 GPRESSURE: 3692800 711.155 219.219 5.59 147.192 405.547 -144.895 -151.294 27.3178 -1240.68 PRESSAVG: 3692800 745.27 78.5963 50.9848 78.5963 454.876 45.4851 68.4351 31.1535 -1269.43 GPRESSAVG: 3692800 726.931 81.7178 52.2922 81.86 459.571 35.4016 68.2551 31.8756 -1265.18 ENERGY: 3692800 6547.6756 12239.4182 5015.5914 247.2732 -113588.7434 1184.5493 3.2303 0.0000 35361.4297 -52989.5756 309.8149 -88351.0054 -52808.3150 309.5738 -12243.5701 -41.3253 456164.9733 -23.0953 -26.2261 SMD 3692900 -18.8897 -14.441 -30.8372 0 0 -49.5966 PRESSURE: 3692900 -11408.6 165.157 -433.03 165.157 -11965.7 -173.905 -426.247 -178.989 -12734.4 GPRESSURE: 3692900 559.995 -7.87793 -42.5749 89.0419 148.143 -175.005 -428.995 24.7334 -897.133 PRESSAVG: 3692900 800.797 -10.4628 1.74491 -10.4628 444.926 8.75703 11.5629 4.12087 -1200.07 GPRESSAVG: 3692900 814.162 -10.9774 1.56108 -16.4274 436.755 22.785 13.3203 -4.48604 -1209.54 ENERGY: 3692900 6380.5150 12331.0580 5018.1823 242.8654 -113166.5083 1025.4013 0.9552 0.0000 35053.0609 -53114.4701 307.1131 -88167.5310 -52928.7690 309.1561 -12036.2198 -62.9982 456189.8795 15.2185 13.7908 SMD 3693000 -18.8871 -14.2865 -30.7331 0 0 -56.8977 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3693000 -11269.8 158.317 -20.0535 158.317 -11700.7 259.188 -6.93665 264.74 -13624.5 GPRESSURE: 3693000 583.559 204.708 95.3801 99.1553 663.992 -2.14619 39.2924 109.013 -1530.34 PRESSAVG: 3693000 746.66 8.27682 -70.9864 8.27682 355.642 79.4945 -59.4285 80.8856 -1122.61 GPRESSAVG: 3693000 745.055 1.90604 -63.3866 16.613 357.741 76.1917 -68.7121 80.8457 -1117.9 TIMING: 3693000 CPU: 85957.1, 0.0234382/step Wall: 85957.1, 0.0234382/step, 15.02 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3693000 6478.4310 12239.7295 4966.8393 247.6709 -113273.3571 1122.0745 1.2297 0.0000 35201.4751 -53015.9070 308.4134 -88217.3821 -52829.7226 308.8495 -12198.3084 -94.2625 456116.2175 -6.7706 -5.0356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3693000 WRITING COORDINATES TO DCD FILE AT STEP 3693000 WRITING COORDINATES TO RESTART FILE AT STEP 3693000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3693000 FINISHED WRITING RESTART VELOCITIES SMD 3693100 -19.0705 -14.3273 -30.9278 0 0 -43.4384 PRESSURE: 3693100 -10544 -84.5464 -249.375 -84.5464 -11464.8 76.6412 -250.687 75.4711 -12638.6 GPRESSURE: 3693100 1240.69 -50.1085 -17.637 -88.8641 926.063 -170.439 -77.9887 -62.569 -632.667 PRESSAVG: 3693100 765.854 114.034 26.778 114.034 455.439 -21.5725 34.1405 -19.8442 -1169.65 GPRESSAVG: 3693100 759.984 121.354 24.0042 104.976 453.119 -30.6844 37.2188 -12.0232 -1162.15 ENERGY: 3693100 6369.8505 12365.6834 5026.4200 275.4794 -113850.1353 1419.2983 0.9520 0.0000 35393.8725 -52998.5792 310.0991 -88392.4516 -52813.8387 309.6532 -11549.1298 511.3617 455177.0497 17.2151 16.9848 SMD 3693200 -19.5117 -14.4683 -31.0539 0 0 -34.7475 PRESSURE: 3693200 -10712.8 101.883 88.6219 101.883 -11741.7 163.651 99.857 163.878 -13082.9 GPRESSURE: 3693200 1133.16 -1.92909 195.077 44.5476 689.3 -34.0873 237.008 18.9586 -1196.1 PRESSAVG: 3693200 815.645 58.3318 -9.85227 58.3318 369.315 -75.9545 -12.5437 -46.7332 -1295.48 GPRESSAVG: 3693200 822.344 59.9115 -15.3101 59.0262 361.434 -77.8526 -9.54769 -50.9933 -1295.89 ENERGY: 3693200 6343.4914 12354.3112 5022.9153 271.0202 -113592.7072 1347.9378 1.2152 0.0000 35226.6543 -53025.1617 308.6340 -88251.8160 -52840.6414 309.7932 -11845.8121 208.7885 455722.2933 -36.8398 -37.3710 SMD 3693300 -19.9593 -14.5729 -31.3673 0 0 -13.0379 PRESSURE: 3693300 -11527.2 128.695 18.096 128.695 -11862.7 298.564 30.0558 305.384 -13089.2 GPRESSURE: 3693300 701.022 26.8121 11.8611 55.2212 361.063 168.093 -30.2056 38.2511 -1166.07 PRESSAVG: 3693300 851.548 84.2491 -58.4816 84.2491 308.772 -5.84546 -43.2636 6.43549 -1159.2 GPRESSAVG: 3693300 854.828 68.0845 -50.1907 90.2516 319.464 4.89298 -40.9898 16.5087 -1163.1 ENERGY: 3693300 6311.9356 12389.7701 5042.8334 255.3893 -113616.0738 1274.2637 1.1512 0.0000 35309.4902 -53031.2402 309.3598 -88340.7305 -52844.7601 308.8685 -12159.6950 -34.6616 456487.2312 0.3728 3.7318 SMD 3693400 -20.3079 -14.622 -31.5028 0 0 -3.69849 PRESSURE: 3693400 -11289.6 -37.6675 5.50889 -37.6675 -11311 265.079 18.1508 262.042 -13076.8 GPRESSURE: 3693400 910.768 196.487 -118.542 -53.7753 885.182 5.61318 -75.8434 -64.4902 -1012.43 PRESSAVG: 3693400 783.561 42.1345 62.8202 42.1345 427.472 -40.376 71.6503 -29.0841 -1136.55 GPRESSAVG: 3693400 781.756 49.4031 52.2924 50.5743 423.049 -36.208 55.6493 -34.9729 -1138.35 ENERGY: 3693400 6311.2339 12319.3311 4984.4978 246.1541 -113707.2284 1345.5315 1.3346 0.0000 35478.0574 -53021.0881 310.8367 -88499.1454 -52837.0283 309.8864 -11892.4889 261.1737 455025.7215 24.8258 22.1529 SMD 3693500 -20.691 -14.7739 -32.1556 0 0 41.5885 PRESSURE: 3693500 -11917.2 -537.918 -201.717 -537.918 -11914.3 17.6059 -200.098 27.4514 -13438.1 GPRESSURE: 3693500 453.512 -250.33 -141.85 -477.434 113.841 -30.5846 21.6144 -36.2194 -1158.63 PRESSAVG: 3693500 698.27 63.0233 95.0187 63.0233 446.963 29.4902 102.272 35.7068 -1168.18 GPRESSAVG: 3693500 702.022 53.6541 98.0757 54.9687 441.27 20.5057 128.25 32.7761 -1159.51 ENERGY: 3693500 6453.8297 12317.0897 5037.3811 244.4370 -113404.7940 1111.8146 0.6656 0.0000 35136.9230 -53102.6533 307.8479 -88239.5763 -52923.0780 309.8084 -12423.1878 -197.0939 456195.7388 -7.6504 -5.4053 SMD 3693600 -20.4716 -14.5251 -31.9833 0 0 29.5514 PRESSURE: 3693600 -11279.3 -26.1588 21.1899 -26.1588 -11505.7 122.005 13.8671 113.193 -12935 GPRESSURE: 3693600 1067.56 58.7478 -91.9171 33.4447 378.18 -57.1428 189.836 92.1046 -846.73 PRESSAVG: 3693600 726.544 -39.0283 12.8643 -39.0283 368.702 69.5447 8.4528 89.9766 -1066.13 GPRESSAVG: 3693600 719.789 -33.6081 15.5057 -36.588 379.53 77.881 2.7523 90.7321 -1069.99 ENERGY: 3693600 6425.6028 12292.9663 5003.1465 261.6270 -113467.0949 1190.0898 0.8223 0.0000 35142.9987 -53149.8416 307.9011 -88292.8402 -52968.6774 308.9777 -11906.6700 199.6693 456157.3318 9.7063 9.7761 SMD 3693700 -20.6647 -14.1468 -32.3606 0 0 55.6977 PRESSURE: 3693700 -12361.5 -36.7286 115.897 -36.7286 -11560.5 381.638 121.424 378.532 -13100.3 GPRESSURE: 3693700 165.428 95.3681 -23.1117 79.8005 432.579 109.534 -10.3256 12.8961 -1350.28 PRESSAVG: 3693700 680.825 20.6758 46.979 20.6758 329.706 81.2013 49.3654 74.3913 -1002.59 GPRESSAVG: 3693700 685.627 32.5813 47.8594 20.1351 329.811 67.5851 43.4533 72.0676 -1004.33 ENERGY: 3693700 6360.5155 12284.0811 5033.9793 254.8310 -113703.5148 1299.3617 0.8400 0.0000 35234.2707 -53235.6355 308.7008 -88469.9062 -53048.9023 309.7895 -12340.7788 -250.7588 455432.7244 2.6476 3.7038 SMD 3693800 -21.0548 -14.0725 -32.0012 0 0 30.6538 PRESSURE: 3693800 -11866.8 -51.6797 -296.049 -51.6797 -11074.5 587.527 -309.987 581.334 -13527.5 GPRESSURE: 3693800 795.19 79.1844 -200.078 -102.544 951.825 361.643 -28.0911 15.391 -1436.4 PRESSAVG: 3693800 747.416 -29.8548 -65.4171 -29.8548 498.572 91.3673 -70.5682 89.7506 -1158.72 GPRESSAVG: 3693800 750.631 -43.2814 -63.3761 -28.8883 494.696 95.0315 -67.3097 89.0651 -1155.81 ENERGY: 3693800 6384.3632 12324.3551 5003.0010 246.6355 -113570.7714 1144.1333 1.2285 0.0000 35174.0553 -53292.9995 308.1732 -88467.0548 -53103.7909 309.0000 -12156.2750 103.5384 455755.4784 29.0896 29.8385 SMD 3693900 -21.3421 -13.9634 -31.8805 0 0 22.1971 PRESSURE: 3693900 -11246.8 -474.254 -328.764 -474.254 -11976.5 62.6838 -339.086 46.3597 -13472.8 GPRESSURE: 3693900 935.135 -84.7117 -251.739 -54.7009 323.1 146.237 -381.858 -205.706 -1363.82 PRESSAVG: 3693900 679.962 -98.0587 -118.625 -98.0587 430.336 58.5548 -129.585 47.2107 -1121.02 GPRESSAVG: 3693900 672.91 -90.2134 -116.172 -103.158 428.235 54.566 -127.521 49.5552 -1121.63 ENERGY: 3693900 6399.0265 12208.3170 5041.9440 232.1062 -113332.2041 1166.2049 1.2662 0.0000 35030.4355 -53252.9038 306.9149 -88283.3393 -53070.6083 308.3729 -12232.0216 -35.1947 455458.4865 -3.5741 -6.8269 SMD 3694000 -21.7061 -13.8402 -32.3908 0 0 57.5838 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3694000 -11433.6 -318.55 11.7602 -318.55 -11794.1 -203.27 11.0861 -229.926 -13867.2 GPRESSURE: 3694000 786.662 -118.521 -106.659 -120.441 638.434 -6.15018 -192.798 -178.236 -1516.44 PRESSAVG: 3694000 850.706 -80.6725 54.6397 -80.6725 325.192 21.455 50.508 -0.846857 -1176.32 GPRESSAVG: 3694000 847.698 -87.5729 49.4749 -82.1102 331.357 27.5429 41.8939 0.885182 -1183.39 TIMING: 3694000 CPU: 85980.4, 0.0233078/step Wall: 85980.4, 0.0233078/step, 14.93 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3694000 6330.8525 12151.1180 5022.3376 257.1375 -113709.1794 1413.5302 1.6485 0.0000 35225.7783 -53306.7768 308.6264 -88532.5551 -53122.7986 308.3535 -12364.9983 -30.4485 454397.2938 -0.1406 -1.4458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3694000 WRITING COORDINATES TO DCD FILE AT STEP 3694000 WRITING COORDINATES TO RESTART FILE AT STEP 3694000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3694000 FINISHED WRITING RESTART VELOCITIES SMD 3694100 -22.0694 -13.5108 -32.5793 0 0 70.6123 PRESSURE: 3694100 -11450.5 -326.278 -144.391 -326.278 -11447.5 167.267 -136.26 156.76 -13302.8 GPRESSURE: 3694100 864.258 -250.413 48.0201 -90.901 633.896 126.729 68.6552 182.35 -1151.8 PRESSAVG: 3694100 835.52 -5.26951 -36.4842 -5.26951 363.144 -16.6473 -29.9484 -34.7769 -1160.84 GPRESSAVG: 3694100 836.514 -4.36115 -33.6348 -5.24485 363.529 -9.36465 -11.6335 -43.1957 -1160.94 ENERGY: 3694100 6362.6607 12343.1951 5031.7383 262.5437 -113322.1504 1035.9598 0.6774 0.0000 34977.9198 -53307.4555 306.4548 -88285.3753 -53127.8201 308.5222 -12066.9106 115.4520 455605.1876 12.6078 13.0344 SMD 3694200 -22.5001 -13.5645 -32.6919 0 0 78.3626 PRESSURE: 3694200 -11358.1 99.9816 -207.146 99.9816 -12080.7 -5.36258 -203.632 -20.4438 -12831.6 GPRESSURE: 3694200 673.158 33.1409 -182.299 -150.77 200.982 -200.445 -133.285 -139.112 -858.544 PRESSAVG: 3694200 762.536 -51.4079 12.6946 -51.4079 320.762 -81.9205 14.8142 -94.0834 -1154.61 GPRESSAVG: 3694200 762.072 -57.7408 2.3477 -37.7656 321.358 -82.0246 8.9577 -82.5179 -1145.02 ENERGY: 3694200 6384.0443 12218.8909 4983.4143 259.7314 -113721.2370 1242.5792 0.8493 0.0000 35330.7800 -53300.9475 309.5463 -88631.7276 -53114.9780 308.8148 -12090.1416 5.1988 455934.6385 -23.7695 -20.5284 SMD 3694300 -22.3254 -13.5753 -32.2207 0 0 45.5595 PRESSURE: 3694300 -11182.3 -222.288 -41.2491 -222.288 -11658 -68.6085 -37.6615 -84.3917 -13111.4 GPRESSURE: 3694300 1052.98 -262.139 -78.1254 -348.559 567.955 -117.072 36.8147 -132.53 -973.375 PRESSAVG: 3694300 789.594 -69.3347 37.9656 -69.3347 317.89 54.9592 47.3532 37.7013 -1143.3 GPRESSAVG: 3694300 796.968 -65.2675 40.0165 -77.234 309.454 42.1082 31.3599 36.7102 -1144.47 ENERGY: 3694300 6353.4044 12366.7000 4968.3534 266.0091 -113621.5009 1273.3985 1.1481 0.0000 35188.6967 -53203.7908 308.3015 -88392.4874 -53015.4557 308.9040 -11983.9295 215.8532 455273.2256 -11.9402 -12.6828 SMD 3694400 -22.0537 -13.6538 -32.1519 0 0 40.7059 PRESSURE: 3694400 -10983.1 -393.106 40.4469 -393.106 -11682.1 151.628 58.6972 143.457 -13490.9 GPRESSURE: 3694400 977.975 -83.2572 -17.3142 -150.001 409.063 118.043 37.1313 226.174 -1172.42 PRESSAVG: 3694400 801.596 -80.8778 165.566 -80.8778 452.428 25.5472 179.882 14.2762 -1207.43 GPRESSAVG: 3694400 793.341 -79.617 162.597 -83.734 449.749 27.5787 179.287 13.6402 -1205.2 ENERGY: 3694400 6347.8110 12313.2839 5058.5335 273.1847 -113610.4580 1255.8125 2.2934 0.0000 35140.7740 -53218.7650 307.8816 -88359.5390 -53033.4128 308.0618 -12052.0440 71.5387 456384.5982 15.5315 12.6313 SMD 3694500 -22.3056 -13.8049 -32.5153 0 0 65.8881 PRESSURE: 3694500 -10740.5 41.1432 133.353 41.1432 -11781 34.4484 151.963 35.8483 -13123.1 GPRESSURE: 3694500 941.28 260.883 86.31 202.002 280.708 -45.6447 40.9021 -80.5759 -1055.01 PRESSAVG: 3694500 844.95 -67.7812 7.76807 -67.7812 302.653 80.3643 24.8463 78.1228 -1155.47 GPRESSAVG: 3694500 844.304 -61.2713 17.2317 -62.3023 303.583 96.5077 39.5304 71.9137 -1161.01 ENERGY: 3694500 6388.8075 12241.5168 4982.2308 247.5694 -113272.5511 1059.2564 3.3814 0.0000 35152.8368 -53196.9520 307.9873 -88349.7887 -53005.1213 308.7985 -11881.5378 55.6582 457168.5572 -2.6220 -4.3757 SMD 3694600 -22.218 -14.2157 -32.6368 0 0 74.2588 PRESSURE: 3694600 -11366.8 179.328 207.15 179.328 -12310 275.105 223.98 282.197 -13875.4 GPRESSURE: 3694600 822.339 312.114 160.41 262.484 67.2688 130.345 95.1075 214.808 -1590.92 PRESSAVG: 3694600 861.702 21.0652 122.187 21.0652 363.723 -33.6324 137.503 -29.4067 -1231.44 GPRESSAVG: 3694600 863.292 20.8189 109.133 13.8845 371.878 -49.1358 129.083 -32.0644 -1229.41 ENERGY: 3694600 6363.4854 12299.4227 5010.3436 243.2380 -113727.2580 1276.8072 1.6197 0.0000 35314.7226 -53217.6187 309.4056 -88532.3413 -53029.5868 308.6802 -12517.3720 -233.7694 456405.2479 -2.0043 1.9215 SMD 3694700 -22.1813 -14.2527 -32.3098 0 0 51.4669 PRESSURE: 3694700 -11212.8 -72.6859 339.895 -72.6859 -11540.4 -371.111 350.391 -362.139 -13565.1 GPRESSURE: 3694700 1142.43 -2.43677 273.083 102.499 571.276 -319.29 203.657 -151.449 -1190.8 PRESSAVG: 3694700 845.208 -26.0214 45.0891 -26.0214 341.823 6.94792 58.0354 14.7291 -1192.14 GPRESSAVG: 3694700 848.61 -34.0403 59.2089 -29.5365 331.625 4.64556 62.8658 26.2785 -1188.52 ENERGY: 3694700 6355.1879 12372.2800 5006.0096 240.1894 -113693.0466 1244.3133 1.2426 0.0000 35211.2262 -53262.5976 308.4989 -88473.8238 -53073.7111 308.7624 -12106.1015 174.3018 456980.1995 -1.7037 -2.7604 SMD 3694800 -21.9935 -13.738 -32.0322 0 0 32.1141 PRESSURE: 3694800 -11854.3 -37.7232 -126.751 -37.7232 -12538.3 141.277 -102.87 152.692 -13627.1 GPRESSURE: 3694800 574.562 82.8781 -3.65804 -59.1483 -133.579 176.507 162.595 117.984 -1385.33 PRESSAVG: 3694800 837.175 16.0659 159.511 16.0659 236.69 7.15675 177.322 16.082 -1134.04 GPRESSAVG: 3694800 833.441 19.1766 157.763 13.2466 242.519 19.9757 179.796 15.1004 -1133.06 ENERGY: 3694800 6352.2992 12276.1651 5008.0211 245.8204 -113805.4754 1233.6210 3.5018 0.0000 35434.8658 -53251.1812 310.4583 -88686.0469 -53064.5291 309.1019 -12673.2103 -314.7810 455689.0511 -20.0600 -19.0348 SMD 3694900 -22.0585 -14.0635 -32.2764 0 0 49.0104 PRESSURE: 3694900 -11489.7 -234.601 -99.3497 -234.601 -11919.1 -20.0475 -81.6373 -8.61813 -13132.1 GPRESSURE: 3694900 635.033 -211.405 29.0921 -412.162 362.917 19.0211 111.507 132.578 -1096.11 PRESSAVG: 3694900 825.029 -144.755 161.045 -144.755 340.693 -71.074 178.6 -59.2124 -1140.82 GPRESSAVG: 3694900 822.956 -151.995 162.459 -142.249 346.883 -76.1095 169.991 -58.782 -1146.61 ENERGY: 3694900 6311.1678 12257.9840 5003.5707 257.0767 -113407.7718 1172.4691 2.8267 0.0000 35106.6728 -53296.0040 307.5828 -88402.6768 -53109.7645 308.8233 -12180.2783 -32.7185 456230.4625 8.3012 7.7415 SMD 3695000 -21.9003 -14.137 -32.8953 0 0 91.9393 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3695000 -11151.9 177.935 147.807 177.935 -11934.4 -416.178 159.093 -410.388 -12893.3 GPRESSURE: 3695000 1026.57 72.267 85.5936 1.39496 233.134 -73.3695 68.3321 -87.7093 -947.233 PRESSAVG: 3695000 832.413 -111.428 154.874 -111.428 282.76 -22.4373 168.673 -16.3318 -1243.78 GPRESSAVG: 3695000 830.29 -101.803 150.259 -98.9498 276.621 -21.1642 173.835 -22.4609 -1240.78 TIMING: 3695000 CPU: 86003.6, 0.0232247/step Wall: 86003.6, 0.0232247/step, 14.8703 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3695000 6379.4567 12237.1102 4989.7014 244.2008 -113890.1203 1484.4965 0.8001 0.0000 35238.1763 -53316.1783 308.7350 -88554.3546 -53128.6279 308.2286 -11993.1808 104.1576 455386.9364 -42.8685 -44.6239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3695000 WRITING COORDINATES TO DCD FILE AT STEP 3695000 WRITING COORDINATES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART VELOCITIES SMD 3695100 -21.7279 -13.8667 -32.9518 0 0 95.7971 PRESSURE: 3695100 -11052 -59.945 199.578 -59.945 -11811.3 201.322 209.09 205.856 -12764.2 GPRESSURE: 3695100 916.792 -48.3417 215.607 -13.1046 423.215 147.211 240.954 30.9017 -891.82 PRESSAVG: 3695100 836.16 37.0068 171.051 37.0068 454.962 25.0402 184.932 29.0235 -1285.48 GPRESSAVG: 3695100 834.762 31.8467 164.851 28.1273 458.479 14.3542 186.623 28.7898 -1284.23 ENERGY: 3695100 6399.1319 12305.5151 5004.1701 242.2465 -113658.6507 1322.6678 1.1982 0.0000 35073.1943 -53310.5267 307.2895 -88383.7211 -53132.5250 309.0548 -11875.8522 149.3955 455327.7246 1.8800 3.0048 SMD 3695200 -21.6223 -13.9029 -32.7781 0 0 83.6569 PRESSURE: 3695200 -11488 -313.596 30.0376 -313.596 -12061.4 13.6655 47.3197 15.7913 -13087.4 GPRESSURE: 3695200 605.546 -261.751 34.0209 -388.467 425.322 -121.759 36.3675 -1.64196 -1012.08 PRESSAVG: 3695200 832.029 -14.8819 153.461 -14.8819 429.422 40.7049 169.778 42.6641 -1221.11 GPRESSAVG: 3695200 844.599 -7.31284 164.565 -14.7034 419.332 49.8507 161.549 37.4685 -1223.54 ENERGY: 3695200 6356.0260 12277.4790 4982.2150 269.6843 -113909.2609 1433.1949 1.3835 0.0000 35326.8269 -53262.4514 309.5117 -88589.2782 -53079.4167 309.2538 -12212.2478 6.2639 454085.0952 13.4472 13.4645 SMD 3695300 -21.476 -14.0639 -32.6821 0 0 76.9201 PRESSURE: 3695300 -11625.4 178.067 209.842 178.067 -12425.1 179.92 224.316 188.366 -12953.6 GPRESSURE: 3695300 771.511 50.8517 239.955 -70.212 144.764 71.4342 117.58 37.8088 -1048.6 PRESSAVG: 3695300 772.61 -43.1478 34.3387 -43.1478 414.926 69.396 49.0291 76.4441 -1266.88 GPRESSAVG: 3695300 764.134 -35.2897 26.042 -46.924 427.85 67.836 53.7183 85.5491 -1264.54 ENERGY: 3695300 6373.1018 12303.2267 4963.4453 240.2699 -113547.5768 1038.2563 1.6704 0.0000 35450.3441 -53177.2623 310.5939 -88627.6064 -52998.3534 309.5140 -12334.7085 -44.1097 454833.3934 -26.4473 -24.1839 SMD 3695400 -21.1005 -14.7127 -32.8353 0 0 87.4971 PRESSURE: 3695400 -11568.2 -82.2144 94.7126 -82.2144 -12268.9 497.392 110.473 508.652 -13566.2 GPRESSURE: 3695400 803.04 -133.439 164.931 -91.6921 141.994 353.645 141.515 182.19 -1311.55 PRESSAVG: 3695400 751.216 -0.632334 -3.0264 -0.632334 416.371 42.2681 15.0537 52.2193 -1083.35 GPRESSAVG: 3695400 756.09 -7.65118 -3.3209 4.75442 413.821 46.1552 20.0583 38.5696 -1080.58 ENERGY: 3695400 6422.4357 12331.5964 4913.8361 276.2191 -113547.0058 1174.4438 1.6957 0.0000 35281.2126 -53145.5663 309.1120 -88426.7789 -52962.3867 309.9236 -12467.7674 -122.1729 454961.6474 28.0790 29.7776 SMD 3695500 -21.3337 -14.6321 -32.7238 0 0 79.679 PRESSURE: 3695500 -11577.8 -24.2277 126.588 -24.2277 -12548.6 113.978 151.627 122.914 -14057.3 GPRESSURE: 3695500 694.041 164.259 114.699 -97.4763 117.114 163.697 10.6723 111.183 -1480.53 PRESSAVG: 3695500 853.277 -7.59785 61.9427 -7.59785 491.314 43.4856 80.6358 53.3074 -1287.04 GPRESSAVG: 3695500 854.695 -6.41036 57.2467 -6.91818 487.089 46.0686 80.553 62.4982 -1291.78 ENERGY: 3695500 6358.7340 12416.1766 5041.5081 267.1126 -113446.2316 975.1017 2.4208 0.0000 35300.2132 -53084.9647 309.2785 -88385.1779 -52900.9600 309.5423 -12727.9160 -223.1247 456003.9304 19.1841 16.6670 SMD 3695600 -21.1257 -14.6653 -32.161 0 0 40.5088 PRESSURE: 3695600 -11266.1 219.39 -64.7092 219.39 -11788 -118.918 -43.2941 -115.647 -13607.4 GPRESSURE: 3695600 974.649 127.713 -30.4567 140.024 434.848 -58.3451 191.732 34.2328 -1096.52 PRESSAVG: 3695600 767.771 5.30123 115.058 5.30123 506.169 -30.7986 138.269 -0.181997 -1258.98 GPRESSAVG: 3695600 757.478 5.34625 123.628 6.04068 507.578 -31.6661 138.474 8.14869 -1255.2 ENERGY: 3695600 6397.5349 12322.3595 5037.5067 247.3781 -113797.4204 1378.5527 1.5638 0.0000 35358.5363 -53053.9884 309.7895 -88412.5246 -52868.7523 309.9815 -12220.4701 104.3253 454774.9206 4.9853 3.2841 SMD 3695700 -20.8317 -13.9045 -31.7614 0 0 12.6716 PRESSURE: 3695700 -11558.9 121.077 -232.507 121.077 -12137.2 -161.48 -224.738 -157.72 -14060 GPRESSURE: 3695700 244.655 180.875 -171.251 290.178 -221.256 5.56024 -109.098 -50.235 -1827.17 PRESSAVG: 3695700 699.763 -18.7165 41.3066 -18.7165 477.127 -28.6813 53.8562 -25.3439 -1203.89 GPRESSAVG: 3695700 703.262 -22.2511 48.1782 -18.7238 479.942 -28.0837 52.0171 -30.7705 -1211.94 ENERGY: 3695700 6376.6938 12488.8939 5042.9698 255.1337 -113384.0052 1056.7317 0.8149 0.0000 35110.8454 -53051.9220 307.6194 -88162.7674 -52868.8477 309.2328 -12585.3866 -601.2586 456063.4220 -8.9984 -9.5793 SMD 3695800 -20.6177 -13.8389 -31.5467 0 0 -2.31322 PRESSURE: 3695800 -11512.9 -154.639 80.7147 -154.639 -11747.6 -18.2887 94.2628 -6.00955 -13026.3 GPRESSURE: 3695800 641.58 -165.096 151.844 -239.352 669.177 190.633 185.926 316.25 -1196.3 PRESSAVG: 3695800 731.711 -8.69388 42.7171 -8.69388 513.373 62.0894 55.4217 70.0172 -1214.45 GPRESSAVG: 3695800 743.323 -5.36368 34.1167 -10.0034 516.986 57.6283 55.5699 60.6215 -1220.2 ENERGY: 3695800 6347.7334 12349.4635 5025.1645 260.4198 -113816.5410 1384.2504 1.3383 0.0000 35356.0155 -53092.1557 309.7674 -88448.1712 -52903.4204 310.3291 -12095.5955 38.1516 454418.0883 10.2109 13.3711 SMD 3695900 -20.3759 -14.3151 -31.7581 0 0 12.3064 PRESSURE: 3695900 -11131 157.218 -76.2234 157.218 -11360.7 -232.954 -79.6386 -223.518 -12857 GPRESSURE: 3695900 1180.84 -24.1599 -4.37639 -167.872 1128.8 -190.88 -4.53187 -154.063 -928.162 PRESSAVG: 3695900 693.48 -80.2314 -33.201 -80.2314 499.223 70.2873 -29.6411 81.2188 -1265.55 GPRESSAVG: 3695900 686.101 -85.1288 -32.5678 -83.0065 498.616 63.7356 -33.4894 91.0432 -1258.35 ENERGY: 3695900 6358.1343 12436.7242 5039.3905 239.9296 -113696.7718 1430.9003 1.0376 0.0000 35045.7273 -53144.9282 307.0489 -88190.6555 -52967.8826 309.3025 -11782.8887 460.4927 455355.7011 -24.2839 -24.5455 SMD 3696000 -21.0765 -14.2119 -31.3564 0 0 -15.6769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3696000 -11375.9 410.824 -143.288 410.824 -11453.2 320.338 -148.727 331.826 -12942.5 GPRESSURE: 3696000 1191.99 232.195 27.6196 338.588 1015.55 19.6421 49.467 143.713 -885.237 PRESSAVG: 3696000 702.89 -25.433 -12.5305 -25.433 514.398 85.9327 -18.8298 96.7831 -1179.94 GPRESSAVG: 3696000 704.773 -24.3586 -13.4474 -36.0892 512.637 87.3659 -11.7418 95.5671 -1175.2 TIMING: 3696000 CPU: 86026.8, 0.0232336/step Wall: 86026.8, 0.0232336/step, 14.8695 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3696000 6305.0870 12280.4911 5047.2670 247.1405 -113946.2628 1547.6162 1.0841 0.0000 35408.7941 -53108.7829 310.2298 -88517.5770 -52922.0815 309.3829 -11923.8221 440.7699 454463.9063 12.4503 14.0711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3696000 WRITING COORDINATES TO DCD FILE AT STEP 3696000 WRITING COORDINATES TO RESTART FILE AT STEP 3696000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3696000 FINISHED WRITING RESTART VELOCITIES SMD 3696100 -21.2043 -14.4041 -31.721 0 0 9.5872 PRESSURE: 3696100 -11483.7 261.197 106.256 261.197 -11940.8 304.926 109.382 321.313 -13273.6 GPRESSURE: 3696100 734.646 176.112 47.5661 70.713 482.29 -22.6208 46.4719 54.7393 -1304.07 PRESSAVG: 3696100 731.967 62.1094 109.891 62.1094 534.469 135.658 109.56 151.425 -1219.54 GPRESSAVG: 3696100 723.802 58.4988 105.358 68.8598 530.075 137.138 100.072 153.671 -1216.98 ENERGY: 3696100 6394.9978 12180.7206 5007.1172 232.7856 -113590.1096 1253.6531 1.3973 0.0000 35307.5485 -53211.8895 309.3428 -88519.4380 -53030.2072 308.8654 -12232.7263 -29.0448 456044.4648 15.6327 12.2979 SMD 3696200 -21.4734 -14.7612 -31.8934 0 0 21.4977 PRESSURE: 3696200 -11761.3 172.522 377.29 172.522 -12405.4 -312.456 369.613 -298.612 -13074.7 GPRESSURE: 3696200 441.397 102.191 406.972 170.808 413.259 -132.238 318.919 -113.125 -1101.69 PRESSAVG: 3696200 732.691 103.733 92.5585 103.733 512.639 -28.0661 89.906 -11.6059 -1191.32 GPRESSAVG: 3696200 738.425 110.919 100.414 100.368 514.105 -25.2919 87.1264 -18.4009 -1195.93 ENERGY: 3696200 6348.2555 12216.6762 5026.4449 253.1107 -113637.0886 1244.7016 3.0191 0.0000 35312.9977 -53231.8830 309.3905 -88544.8807 -53051.3277 309.6079 -12413.7929 -82.3455 455477.4269 18.0029 18.8657 LDB: ============= START OF LOAD BALANCING ============== 86075.9 LDB: ============== END OF LOAD BALANCING =============== 86075.9 SMD 3696300 -21.8907 -14.3012 -31.9583 0 0 25.9353 PRESSURE: 3696300 -11256.4 378.779 152.729 378.779 -12119.2 -145.45 155.595 -140.26 -13269.4 GPRESSURE: 3696300 990.88 311.669 16.2165 70.5686 506.623 104.75 -124.857 -71.6648 -1064.31 PRESSAVG: 3696300 779.671 47.8359 51.52 47.8359 353.411 -70.6275 46.7595 -61.0654 -1162.49 GPRESSAVG: 3696300 782.639 51.0738 43.8877 51.8769 353.166 -71.4849 44.6542 -52.481 -1169.26 ENERGY: 3696300 6273.6490 12342.6880 4977.8801 263.8490 -113620.2293 1418.9003 1.5683 0.0000 35185.9459 -53155.7486 308.2774 -88341.6946 -52966.9957 309.0025 -12215.0154 144.3982 454634.1887 -9.8034 -11.1512 LDB: ============= START OF LOAD BALANCING ============== 86078.2 LDB: TIME 86078.2 LOAD: AVG 1.54427 MAX 1.58992 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26254 LDB: TIME 86078.2 LOAD: AVG 1.54427 MAX 1.58992 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26254 LDB: ============== END OF LOAD BALANCING =============== 86078.2 SMD 3696400 -22.1532 -14.1452 -32.1967 0 0 42.4274 PRESSURE: 3696400 -11418 223.589 213.546 223.589 -11577.7 5.05433 215.611 11.5744 -13468.5 GPRESSURE: 3696400 935.552 265.244 50.8659 -177.306 741.106 -44.5002 25.1068 71.6362 -1041.18 PRESSAVG: 3696400 777.599 66.4463 111.587 66.4463 468.257 -22.8072 120.073 -17.4943 -1288.58 GPRESSAVG: 3696400 782.277 59.8298 110.91 60.8335 455.903 -24.6139 132.105 -21.5568 -1283.55 ENERGY: 3696400 6238.4217 12371.0547 4988.9184 245.7349 -113426.2755 1182.7251 0.9519 0.0000 35238.8225 -53159.6463 308.7406 -88398.4688 -52966.8015 308.5388 -12154.7322 211.8270 454482.3981 -14.2398 -15.1228 SMD 3696500 -22.0717 -13.9142 -32.6899 0 0 76.6312 PRESSURE: 3696500 -11308.7 -40.9374 298.038 -40.9374 -11612.3 -363.625 294.38 -358.705 -12931.5 GPRESSURE: 3696500 727.261 -7.68763 46.113 -110.178 556.324 -297.178 -49.2216 -128.117 -936.676 PRESSAVG: 3696500 718.183 70.7333 32.0515 70.7333 439.284 -44.4835 30.0819 -34.314 -1086.38 GPRESSAVG: 3696500 708.842 72.3591 33.1412 68.9852 442.666 -38.0616 34.5736 -37.0385 -1080.28 ENERGY: 3696500 6353.3963 12406.2638 5008.9368 252.5523 -113301.7340 1112.1543 0.6645 0.0000 35013.8813 -53153.8847 306.7699 -88167.7660 -52967.8901 308.5513 -11950.8329 115.6364 455770.7711 23.6948 23.7437 SMD 3696600 -21.7322 -13.8833 -32.4035 0 0 56.6634 PRESSURE: 3696600 -11252.5 188.008 64.6001 188.008 -11460.8 140.341 62.0106 142.138 -13181.2 GPRESSURE: 3696600 705.974 94.8731 19.4283 41.9448 619 113.905 -235.498 -31.918 -1295.64 PRESSAVG: 3696600 624.886 42.4531 20.3492 42.4531 571.553 12.5533 16.8659 18.5734 -1202.11 GPRESSAVG: 3696600 623.809 53.2963 25.1072 56.091 574.933 10.5543 12.5747 17.3451 -1214.71 ENERGY: 3696600 6358.3493 12174.4267 5047.9570 254.7791 -113476.8515 1334.5665 1.0740 0.0000 35204.3966 -53101.3023 308.4390 -88305.6989 -52915.1413 308.4946 -11964.8414 9.7776 455262.7091 -1.8891 -5.3241 SMD 3696700 -21.3172 -13.7742 -31.6912 0 0 7.09878 PRESSURE: 3696700 -11423.4 -116.167 130.168 -116.167 -11932.5 108.926 130.35 109.277 -12996.1 GPRESSURE: 3696700 647.521 -252.032 26.7732 -83.042 309.995 2.34428 84.9757 -97.5038 -1184.08 PRESSAVG: 3696700 652.543 20.3671 30.7996 20.3671 555.632 -64.6988 29.7916 -64.5008 -1182.71 GPRESSAVG: 3696700 656.062 9.62845 32.2561 22.735 568.337 -60.5668 33.91 -53.4415 -1185.04 ENERGY: 3696700 6387.7360 12210.9706 5017.0326 235.9615 -113362.7394 1287.4011 0.8582 0.0000 35043.2093 -53179.5702 307.0268 -88222.7795 -52994.3335 308.3982 -12117.3658 -75.5216 456004.5141 8.4887 13.1201 SMD 3696800 -20.6589 -13.7062 -31.3908 0 0 -13.8423 PRESSURE: 3696800 -11543.8 -229.777 158.84 -229.777 -11366.9 79.8187 156.648 90.7745 -12613.4 GPRESSURE: 3696800 670.644 -25.0146 146.492 93.9955 650.753 131.794 56.6283 -58.2774 -889.14 PRESSAVG: 3696800 695.445 -19.5735 -1.29668 -19.5735 436.819 75.2497 -1.93217 79.0969 -1093.06 GPRESSAVG: 3696800 695.823 -22.9689 3.08545 -18.8466 435.583 74.7904 -12.7423 77.2881 -1087.13 ENERGY: 3696800 6304.7578 12311.2468 4994.4877 244.7962 -113338.2182 1158.2776 2.6155 0.0000 35100.7941 -53221.2424 307.5313 -88322.0366 -53041.7006 307.9359 -11841.3654 144.0853 455414.0392 13.0673 14.7573 SMD 3696900 -20.4515 -14.2682 -30.8947 0 0 -48.3814 PRESSURE: 3696900 -12271.1 -283.501 -112.07 -283.501 -11719 -65.7954 -111.152 -53.2174 -13021.1 GPRESSURE: 3696900 484.807 -60.6893 42.742 146.81 548.59 120.753 1.01191 117.695 -1100.7 PRESSAVG: 3696900 607.066 5.96025 80.1623 5.96025 431.506 37.505 80.3555 51.9152 -1095.76 GPRESSAVG: 3696900 617.533 17.3518 74.6121 -3.46941 420.046 29.799 81.1433 60.4968 -1095.65 ENERGY: 3696900 6367.7543 12233.4189 4990.0975 253.2604 -113496.4363 1255.8882 1.9757 0.0000 35211.1554 -53182.8858 308.4982 -88394.0413 -52993.4862 309.1014 -12337.0296 -22.4331 455411.7149 -19.0613 -19.3582 SMD 3697000 -20.0593 -14.6516 -31.1204 0 0 -32.7654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3697000 -11926.6 -228.115 43.0733 -228.115 -11369.9 3.67696 39.6075 15.5948 -12923.5 GPRESSURE: 3697000 832.171 -151.743 -25.4637 -86.1612 918.365 67.1935 122.221 257.084 -903.195 PRESSAVG: 3697000 669.936 -0.824156 -36.191 -0.824156 347.155 -2.93206 -34.4174 7.98495 -1108.54 GPRESSAVG: 3697000 665.047 -5.43509 -30.8023 2.81837 360.889 4.47058 -31.7969 -12.9046 -1111.16 TIMING: 3697000 CPU: 86050.2, 0.0233853/step Wall: 86050.2, 0.0233853/step, 14.9601 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3697000 6354.4214 12232.0875 4982.1567 238.2880 -113520.9572 1148.2965 1.6360 0.0000 35428.1356 -53135.9356 310.3993 -88564.0712 -52946.7835 308.9922 -12073.3282 282.4471 455411.1990 -30.4842 -28.4065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3697000 WRITING COORDINATES TO DCD FILE AT STEP 3697000 WRITING COORDINATES TO RESTART FILE AT STEP 3697000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3697000 FINISHED WRITING RESTART VELOCITIES SMD 3697100 -20.3399 -14.7309 -31.2435 0 0 -24.2848 PRESSURE: 3697100 -11944.4 -191.39 195.212 -191.39 -11922.9 212.727 205.819 216.124 -13688.8 GPRESSURE: 3697100 550.047 -83.2236 54.2944 -39.6537 386.927 188.548 -95.614 225.693 -1649.32 PRESSAVG: 3697100 732.64 41.1527 141.836 41.1527 515.864 -13.7722 143.626 -5.20433 -1196 GPRESSAVG: 3697100 728.198 33.761 131.274 44.112 511.258 -16.2073 143.689 0.339339 -1189.68 ENERGY: 3697100 6403.8467 12228.6120 5074.1771 243.5041 -113486.1692 1193.8443 0.8612 0.0000 35242.6562 -53098.6676 308.7742 -88341.3238 -52911.8377 309.8544 -12518.6924 -237.4499 456279.0789 17.5021 16.5910 SMD 3697200 -20.0525 -14.4813 -31.3918 0 0 -14.0484 PRESSURE: 3697200 -11692.2 82.7092 -465.356 82.7092 -11674 -213.204 -464.929 -210.132 -13902.7 GPRESSURE: 3697200 852.026 113.064 -447.061 88.0134 546.238 -139.243 -228.916 -56.6102 -1688.17 PRESSAVG: 3697200 739.297 -25.2713 162.856 -25.2713 422.834 4.72675 168.866 7.64365 -1199.47 GPRESSAVG: 3697200 737.66 -22.003 162.066 -42.9894 422.551 7.31367 170.16 9.62454 -1194.02 ENERGY: 3697200 6280.5117 12339.4268 5045.0177 250.5543 -113520.7029 1226.0568 0.8058 0.0000 35214.1611 -53164.1688 308.5246 -88378.3299 -52981.1998 309.1711 -12423.0079 -96.6350 456101.5228 -12.4448 -11.2705 SMD 3697300 -20.1309 -14.19 -31.3345 0 0 -18.1009 PRESSURE: 3697300 -11529 -20.7967 -26.8796 -20.7967 -11904.5 -242.058 -29.602 -255.768 -12981.4 GPRESSURE: 3697300 892.409 -83.355 21.4761 -50.0393 537.075 -43.0163 51.8593 -157.766 -1068.27 PRESSAVG: 3697300 748.286 57.9998 -43.5321 57.9998 537.424 -44.4508 -44.9624 -51.0206 -1141.79 GPRESSAVG: 3697300 748.24 57.9801 -44.4381 62.5902 534.863 -38.4177 -36.591 -51.3162 -1148.24 ENERGY: 3697300 6329.5310 12185.1986 5044.2209 241.9935 -113554.5664 1182.4260 1.4459 0.0000 35441.6097 -53128.1408 310.5173 -88569.7505 -52943.6285 309.4502 -12138.2980 120.4042 454981.6157 47.9744 44.9551 SMD 3697400 -20.4492 -14.1085 -31.4955 0 0 -6.98308 PRESSURE: 3697400 -11233.4 374.444 251.621 374.444 -11945.3 -283.698 247.108 -302.775 -13235.4 GPRESSURE: 3697400 716.445 210.074 213.653 67.4708 411.528 -59.4394 123.019 -22.4235 -982.42 PRESSAVG: 3697400 673.895 0.70654 90.3727 0.70654 473.968 -99.64 88.3625 -115.719 -1169.13 GPRESSAVG: 3697400 676.01 1.01095 96.6231 3.31191 474.334 -122.056 80.9534 -109.571 -1166.58 ENERGY: 3697400 6400.8774 12301.3272 4966.5620 235.4639 -113618.4174 1219.4136 1.6931 0.0000 35359.4678 -53133.6125 309.7977 -88493.0803 -52947.8238 309.3968 -12138.0263 48.5178 454327.3011 -7.0895 -5.4133 SMD 3697500 -20.8925 -14.285 -31.8212 0 0 15.5756 PRESSURE: 3697500 -11415 145.463 -40.2878 145.463 -12049.4 -63.116 -50.9903 -85.9602 -13058.7 GPRESSURE: 3697500 778.957 -21.224 -27.6638 -4.29348 513.992 91.6869 17.7545 4.86966 -721.903 PRESSAVG: 3697500 687.134 0.886869 91.3496 0.886869 416.568 -59.1513 87.7186 -80.1382 -1093.32 GPRESSAVG: 3697500 691.093 4.22656 86.6459 7.5092 418.98 -42.5622 90.3125 -82.2214 -1096.43 ENERGY: 3697500 6289.1155 12378.5274 5046.4818 254.2173 -113863.9395 1361.3523 1.9481 0.0000 35376.1757 -53156.1215 309.9440 -88532.2973 -52978.0587 310.3575 -12174.3739 190.3487 454282.1055 3.4596 4.5487 SMD 3697600 -21.2842 -14.5707 -31.9266 0 0 22.8302 PRESSURE: 3697600 -11913.5 53.8653 -339.525 53.8653 -11461.6 31.4636 -340.933 11.9089 -13372.3 GPRESSURE: 3697600 452.865 55.7112 -105.834 -44.1681 791.78 198.177 27.8097 -122.956 -1038.22 PRESSAVG: 3697600 718.827 41.2542 21.4482 41.2542 304.81 -43.2083 13.6706 -65.3202 -1042.58 GPRESSAVG: 3697600 718.527 41.9461 25.3132 54.2291 303.3 -52.7663 8.07799 -64.4893 -1046.81 ENERGY: 3697600 6370.5785 12205.5341 4972.0374 273.0069 -113488.4853 1136.0726 1.0272 0.0000 35220.4250 -53309.8036 308.5795 -88530.2286 -53118.8258 309.3573 -12249.1217 68.8076 456088.3657 -6.3128 -8.3279 SMD 3697700 -20.9433 -14.4165 -31.9923 0 0 27.3279 PRESSURE: 3697700 -11635.8 193.797 -172.116 193.797 -11839 -234.931 -168.965 -235.564 -12894 GPRESSURE: 3697700 826.322 177.931 -161.199 122.706 460.259 -153.872 -87.4323 -55.35 -766.755 PRESSAVG: 3697700 727.652 55.7849 55.0276 55.7849 302.709 -84.3141 55.972 -95.5987 -1070.59 GPRESSAVG: 3697700 719.961 51.1149 53.9585 42.1238 302.676 -81.2433 61.6945 -92.1244 -1065.23 ENERGY: 3697700 6324.0862 12248.5357 5002.4783 262.8936 -113843.8850 1407.1902 0.1468 0.0000 35338.0637 -53260.4904 309.6101 -88598.5541 -53074.2964 309.1009 -12122.9441 173.2753 455893.2348 -13.4108 -14.1969 SMD 3697800 -20.2734 -14.5628 -31.922 0 0 22.3746 PRESSURE: 3697800 -11375.3 131.249 108.195 131.249 -12011.5 -163.28 108.432 -163.705 -13100.8 GPRESSURE: 3697800 913.083 16.5959 192.246 159.743 450.186 -132.223 29.9365 2.72018 -906.644 PRESSAVG: 3697800 708.496 86.4124 53.8268 86.4124 364.33 7.81205 56.0114 6.31831 -1157.36 GPRESSAVG: 3697800 714.606 94.9787 65.0696 91.4457 370.794 14.6426 51.1392 -5.96901 -1157.17 ENERGY: 3697800 6281.8469 12276.8552 5035.8452 240.6373 -113696.8706 1364.2877 0.2303 0.0000 35217.6829 -53279.4850 308.5554 -88497.1680 -53094.9649 308.2503 -12162.5303 152.2084 455580.7411 -28.1776 -23.9243 SMD 3697900 -20.358 -14.7352 -31.5387 0 0 -4.32703 PRESSURE: 3697900 -11575.9 -24.1185 67.0308 -24.1185 -12325.8 -253.249 77.1438 -251.234 -13227.7 GPRESSURE: 3697900 508.155 137.573 -76.9347 -129.393 -40.8926 -114.871 98.3275 -195.152 -1448.39 PRESSAVG: 3697900 695.828 -1.01952 -7.1566 -1.01952 333.39 -59.0614 -4.89636 -33.0132 -1053.1 GPRESSAVG: 3697900 690.344 1.55975 -21.1067 0.637566 322.204 -56.6077 3.13178 -22.6839 -1057.46 ENERGY: 3697900 6328.3375 12365.7308 5027.4398 236.3072 -113219.8347 964.5337 0.7235 0.0000 34944.2520 -53352.5102 306.1598 -88296.7622 -53165.7226 308.3790 -12376.4710 -327.0417 455660.4637 -7.9596 -14.9695 SMD 3698000 -20.6819 -14.2117 -31.315 0 0 -19.9403 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3698000 -11259.5 -51.7463 -174.719 -51.7463 -11819.1 -306.174 -156.18 -311.205 -13855.6 GPRESSURE: 3698000 1107.89 -46.4707 -4.39575 -30.2331 457.182 -18.7412 -66.0125 -65.2623 -1360.45 PRESSAVG: 3698000 803.6 16.9685 -67.0664 16.9685 442.194 -46.8003 -52.3649 -46.0822 -1107.9 GPRESSAVG: 3698000 798.583 6.42912 -60.2558 9.86581 440.748 -50.1203 -53.1977 -53.9184 -1100 TIMING: 3698000 CPU: 86073.5, 0.0232485/step Wall: 86073.5, 0.0232485/step, 14.8661 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3698000 6413.9738 12134.0875 4968.1171 236.1433 -113696.2019 1195.1588 1.7116 0.0000 35541.2018 -53205.8080 311.3899 -88747.0097 -53022.3515 308.5106 -12311.3805 68.2087 454978.7631 45.9631 46.4427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3698000 WRITING COORDINATES TO DCD FILE AT STEP 3698000 WRITING COORDINATES TO RESTART FILE AT STEP 3698000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3698000 FINISHED WRITING RESTART VELOCITIES SMD 3698100 -20.3531 -14.2771 -31.7776 0 0 12.1341 PRESSURE: 3698100 -11250.3 -102.709 91.828 -102.709 -11716.2 133.061 98.3942 132.12 -13619.2 GPRESSURE: 3698100 1030.95 31.5323 74.7662 101.548 304.444 254.038 24.084 184.327 -1341.08 PRESSAVG: 3698100 637.322 149.722 36.6555 149.722 480.024 -25.5557 49.2754 -30.5578 -1046.33 GPRESSAVG: 3698100 638.157 153.487 37.7067 149.704 487.57 -16.735 45.138 -32.0167 -1052.18 ENERGY: 3698100 6259.5433 12388.0364 5011.7317 248.6815 -113521.6753 1158.3259 0.7776 0.0000 35295.9286 -53158.6503 309.2410 -88454.5790 -52970.8683 310.1076 -12195.2178 -1.8954 454616.1983 23.6710 24.5164 SMD 3698200 -20.5437 -14.6986 -31.6554 0 0 3.5741 PRESSURE: 3698200 -11486.6 -476.225 -64.5525 -476.225 -11395 302.286 -53.3004 304.332 -12969.4 GPRESSURE: 3698200 822.156 -72.6461 118.026 -250.887 540.093 180.732 63.0475 224.38 -1054.63 PRESSAVG: 3698200 684.23 -45.5765 134.688 -45.5765 383.785 29.4894 138.652 30.4796 -1131.93 GPRESSAVG: 3698200 691.357 -45.5512 125.068 -38.7144 378.337 13.9872 132.026 34.7974 -1142.11 ENERGY: 3698200 6277.8483 12303.2849 5031.1076 253.5116 -113346.7620 999.8401 1.5239 0.0000 35274.2967 -53205.3489 309.0514 -88479.6456 -53017.5701 308.6241 -11950.3594 102.5400 456080.5187 -21.3040 -24.1391 SMD 3698300 -20.2685 -14.7128 -31.6457 0 0 2.83074 PRESSURE: 3698300 -12160.9 74.3313 69.1542 74.3313 -12030.5 -364.265 80.6447 -355.881 -13661.1 GPRESSURE: 3698300 144.169 159.215 163.959 144.264 177.532 -246.659 233.692 -178.247 -1642.69 PRESSAVG: 3698300 614.149 -21.4778 76.231 -21.4778 405.165 -62.3539 87.1571 -55.0216 -1014.13 GPRESSAVG: 3698300 615.67 -26.0164 81.1955 -29.1524 407.839 -50.4536 81.2296 -59.0295 -1014 ENERGY: 3698300 6292.9723 12360.4263 5007.8094 255.8501 -113560.9280 1176.9011 2.3730 0.0000 35230.5509 -53234.0449 308.6682 -88464.5958 -53050.2709 309.4203 -12617.5208 -440.3310 456714.9889 1.7268 3.1701 SMD 3698400 -20.3235 -14.3668 -31.6517 0 0 3.17199 PRESSURE: 3698400 -11433.8 -64.3125 157.225 -64.3125 -11944.9 -237.473 156.612 -234.698 -13520.1 GPRESSURE: 3698400 711.67 -64.1894 129.839 -100.867 425.297 -9.07235 200.091 -32.8443 -1387.28 PRESSAVG: 3698400 745.301 -5.85501 78.9518 -5.85501 384.084 -66.4704 84.6212 -60.0741 -1193.75 GPRESSAVG: 3698400 739.701 -9.55718 76.6801 -3.70909 384.358 -63.1742 96.4856 -61.0468 -1185.77 ENERGY: 3698400 6382.8888 12252.4696 4988.5215 263.2540 -113588.6196 1309.8244 0.8352 0.0000 35186.5814 -53204.2449 308.2829 -88390.8263 -53016.5566 309.5179 -12299.5885 -83.4366 455499.6365 -21.4535 -20.5703 SMD 3698500 -20.2504 -14.4358 -31.7668 0 0 11.1047 PRESSURE: 3698500 -11278.8 204.543 291.136 204.543 -11537.2 -240.674 291.419 -230.894 -12657.8 GPRESSURE: 3698500 1119.82 363.313 172.495 228.362 585.34 -143.263 104.609 77.6922 -729.361 PRESSAVG: 3698500 701.186 -110.891 133.509 -110.891 425.845 -46.2861 131.718 -40.0613 -1254.4 GPRESSAVG: 3698500 700.44 -109.854 139.64 -111.643 422.304 -62.706 140.163 -29.9108 -1257.06 ENERGY: 3698500 6401.5078 12338.3323 5018.7111 266.6696 -113808.8493 1442.0286 1.3737 0.0000 35256.1363 -53084.0899 308.8923 -88340.2262 -52897.2669 308.5220 -11824.6071 325.2649 455872.7209 -42.4572 -44.7730 SMD 3698600 -21.073 -14.7177 -31.4163 0 0 -13.3218 PRESSURE: 3698600 -11901.1 209.727 315.81 209.727 -11840.9 -15.5791 319.161 -9.77847 -13421.9 GPRESSURE: 3698600 484.983 -35.5139 260.335 56.3313 499.503 120.976 -13.01 30.687 -1467.07 PRESSAVG: 3698600 724.961 -5.62231 99.2445 -5.62231 416.788 -11.6697 106.213 -3.78801 -1214.22 GPRESSAVG: 3698600 728.854 4.48141 91.6381 -6.15162 416.578 -5.36493 99.7871 -5.32634 -1209.68 ENERGY: 3698600 6419.6682 12229.3007 5020.4009 260.1989 -113624.8825 1296.4626 1.4976 0.0000 35329.5933 -53067.7603 309.5359 -88397.3535 -52885.1460 309.3942 -12387.9522 -160.8616 455576.4988 -24.1572 -21.4165 SMD 3698700 -21.6526 -14.8054 -31.8524 0 0 16.9095 PRESSURE: 3698700 -11883.9 394.515 423.743 394.515 -11844.1 305.183 425.624 298.183 -13381.8 GPRESSURE: 3698700 431.513 169.409 170.473 87.0244 314.359 273.658 233.443 129.596 -1243.14 PRESSAVG: 3698700 799.96 -0.794695 135.54 -0.794695 537.886 -55.7779 139.68 -55.3078 -1192.67 GPRESSAVG: 3698700 794.724 -9.80855 132.354 3.35276 540.041 -58.1635 141.319 -59.5268 -1196.13 ENERGY: 3698700 6374.7141 12308.9987 5064.9842 263.6828 -113575.3596 1222.0437 1.1746 0.0000 35256.6343 -53083.1274 308.8967 -88339.7616 -52898.8310 309.2910 -12369.9477 -165.7564 456988.3811 48.3937 46.2110 SMD 3698800 -21.46 -14.6208 -32.2196 0 0 42.3514 PRESSURE: 3698800 -10938 559.161 298.777 559.161 -11520.7 -39.1559 294.956 -40.0818 -13502.4 GPRESSURE: 3698800 1154.78 249.37 231.032 154.223 727.252 51.2107 98.8922 -21.4374 -1212.58 PRESSAVG: 3698800 844.942 70.3255 100.084 70.3255 355.512 -0.903603 101.594 -6.91571 -1229.64 GPRESSAVG: 3698800 846.065 65.1329 104.775 67.9168 351.478 -3.56091 101.975 -9.9703 -1227.73 ENERGY: 3698800 6369.8301 12400.9586 5045.1277 255.8031 -113254.0607 1132.0898 0.2648 0.0000 34976.8414 -53073.1452 306.4453 -88049.9866 -52887.7442 308.8722 -11987.0646 223.1506 456561.0861 -9.7296 -10.0620 SMD 3698900 -21.453 -14.6182 -31.6771 0 0 4.59012 PRESSURE: 3698900 -11013.4 9.53762 497.503 9.53762 -12347.8 160.802 496.622 168.49 -13871 GPRESSURE: 3698900 891.542 -31.0913 137.546 -65.4487 230.691 242.662 235.42 13.9855 -1533.75 PRESSAVG: 3698900 820.515 23.2884 141.132 23.2884 505.758 -106.179 136.07 -102.642 -1276.16 GPRESSAVG: 3698900 818.922 31.9529 136.569 10.7702 501.839 -94.1788 127.613 -95.3222 -1267.27 ENERGY: 3698900 6426.4127 12270.4104 4983.1166 260.2308 -113358.2914 1050.3950 1.8244 0.0000 35320.6017 -53045.2999 309.4571 -88365.9016 -52855.5409 309.0881 -12410.7251 -137.1732 456922.2552 16.7060 17.8316 SMD 3699000 -21.3503 -14.6897 -31.6683 0 0 3.913 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3699000 -11086.6 244.678 222.336 244.678 -11265.8 99.4903 227.215 112.739 -13261.8 GPRESSURE: 3699000 858.231 78.9264 216.2 201.276 848.807 34.4898 195.281 46.2683 -1017.83 PRESSAVG: 3699000 807.815 12.912 68.885 12.912 501.567 106.214 67.7803 118.003 -1336.66 GPRESSAVG: 3699000 810.319 23.9045 70.8393 23.3527 506.853 98.465 75.4577 105.783 -1349.25 TIMING: 3699000 CPU: 86096.8, 0.0233712/step Wall: 86096.8, 0.0233712/step, 14.9381 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3699000 6417.1753 12223.8231 4996.9760 266.4422 -113381.0768 1225.2270 2.9378 0.0000 35164.2067 -53084.2887 308.0869 -88248.4954 -52909.2308 309.2126 -11871.4083 229.7357 455905.3117 -9.0923 -10.6917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3699000 WRITING COORDINATES TO DCD FILE AT STEP 3699000 WRITING COORDINATES TO RESTART FILE AT STEP 3699000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3699000 FINISHED WRITING RESTART VELOCITIES SMD 3699100 -21.2139 -14.6363 -32.1245 0 0 35.5351 PRESSURE: 3699100 -11731.2 276.54 253.122 276.54 -11601.6 -175.246 254.33 -172.79 -13799.3 GPRESSURE: 3699100 457.452 71.4338 282.625 34.0621 316.551 -225.63 114.871 -225.335 -1392.01 PRESSAVG: 3699100 838.093 18.4591 87.8968 18.4591 570.636 84.0358 92.711 92.004 -1344.95 GPRESSAVG: 3699100 840.175 10.5191 86.7361 21.4057 570.816 76.8031 91.6049 110.184 -1340.52 ENERGY: 3699100 6377.9267 12342.8162 5003.4346 256.9209 -113512.9202 1205.4278 1.7062 0.0000 35366.1874 -52958.5005 309.8565 -88324.6879 -52775.3637 309.6145 -12377.3494 -206.0010 455476.3383 21.2585 23.4919 SMD 3699200 -21.1429 -14.7723 -31.9884 0 0 26.0158 PRESSURE: 3699200 -11673.4 267.803 -137.856 267.803 -11685.1 -28.0097 -120.921 -25.0983 -14006.8 GPRESSURE: 3699200 609.107 -88.6008 -79.8507 31.7231 519.502 25.5283 4.07687 11.8305 -1690.84 PRESSAVG: 3699200 781.317 33.3747 105.547 33.3747 674.006 118.282 117.207 121.481 -1393.43 GPRESSAVG: 3699200 788.77 29.8207 109.429 24.2326 675.814 125.672 110.9 113.647 -1403.95 ENERGY: 3699200 6423.4224 12309.6352 5030.0540 233.6380 -113178.5890 1166.9892 2.0273 0.0000 35119.5019 -52893.3208 307.6952 -88012.8227 -52704.0716 310.0885 -12455.1231 -187.4104 456603.2612 20.6321 20.2119 SMD 3699300 -20.7327 -14.9061 -31.7959 0 0 12.5707 PRESSURE: 3699300 -11014.7 259.464 138.653 259.464 -11733.3 -123.897 161.303 -94.823 -13388.2 GPRESSURE: 3699300 1016.01 70.5373 111.159 27.0624 716.013 -47.7963 224.446 -118.691 -1250.22 PRESSAVG: 3699300 825.288 103.72 -4.20637 103.72 468.525 -14.1872 12.8035 11.9357 -1381.73 GPRESSAVG: 3699300 821.744 98.4297 -5.02193 116.598 473.322 -11.2382 14.6314 2.3236 -1379.86 ENERGY: 3699300 6360.8560 12312.4164 5014.5210 249.3925 -113698.8621 1409.1144 1.5673 0.0000 35461.6357 -52889.3587 310.6928 -88350.9945 -52706.1744 309.6847 -12045.4141 160.6023 455517.0591 -29.3058 -28.2636 SMD 3699400 -20.9757 -14.7239 -31.62 0 0 0.278259 PRESSURE: 3699400 -11075.1 -149.261 81.3354 -149.261 -11779 -65.6983 111.015 -65.8219 -13295.5 GPRESSURE: 3699400 1049.87 -230.742 1.54911 -40.6404 324.674 -45.2108 222.704 93.6334 -1411.03 PRESSAVG: 3699400 808.677 45.0203 96.5796 45.0203 475.189 69.8989 121.803 69.6034 -1334.51 GPRESSAVG: 3699400 805.446 50.8726 95.6388 45.7615 475.679 65.4308 120.856 77.824 -1331.29 ENERGY: 3699400 6380.4369 12297.8608 5065.7047 234.8500 -113212.1855 1030.5833 1.4384 0.0000 35465.5582 -52735.7533 310.7272 -88201.3115 -52541.1034 309.9997 -12049.8694 -12.1614 455909.9749 -16.8810 -16.7206 SMD 3699500 -21.3565 -14.6525 -31.5818 0 0 -2.44709 PRESSURE: 3699500 -12103.8 -171.062 540.331 -171.062 -11977.9 -85.6585 576.718 -86.3232 -13657.4 GPRESSURE: 3699500 331.321 -87.3605 203.838 -125.186 -164.029 -55.3401 275.724 -72.2881 -1735.5 PRESSAVG: 3699500 880.1 33.3657 163.087 33.3657 438.979 24.2709 196.985 23.7376 -1245.92 GPRESSAVG: 3699500 875.887 33.1188 158.259 36.922 437.757 27.6956 202.747 19.2972 -1237.84 ENERGY: 3699500 6506.1544 12327.9133 5027.5276 243.4976 -113162.8258 1043.0991 2.2099 0.0000 35269.5625 -52742.8614 309.0100 -88012.4239 -52559.0491 309.8488 -12579.6971 -522.7354 456189.3288 24.3854 25.2690 SMD 3699600 -21.2975 -14.1764 -31.5412 0 0 -5.3358 PRESSURE: 3699600 -11055.6 -382.363 446.987 -382.363 -12016.6 -534.113 482.448 -524.269 -13521.3 GPRESSURE: 3699600 1065.67 72.6074 219.999 -229.219 248.75 -239.1 116.805 -321.913 -1494.69 PRESSAVG: 3699600 897.2 105.191 168.731 105.191 374.166 32.4836 205.217 37.011 -1281.59 GPRESSAVG: 3699600 905.761 110.577 186.745 93.2002 374.398 27.3293 192.05 41.1164 -1287.32 ENERGY: 3699600 6513.6453 12268.1390 5082.3024 246.6095 -113393.0352 1141.0877 3.3934 0.0000 35370.6921 -52767.1659 309.8960 -88137.8580 -52580.2786 310.1287 -12197.8125 -60.0894 456188.6342 -3.4070 -2.3861 SMD 3699700 -21.2802 -14.2937 -31.8722 0 0 17.5955 PRESSURE: 3699700 -10488 -28.0663 482.633 -28.0663 -10970.2 -96.6359 517.844 -83.6227 -13006.8 GPRESSURE: 3699700 1583.36 -47.9543 106.876 185.878 1015.06 48.7828 231.259 300.551 -864.753 PRESSAVG: 3699700 983.048 -4.29855 113.995 -4.29855 363.718 -116.673 147.565 -107.289 -1442.07 GPRESSAVG: 3699700 977.264 0.250181 107.419 -0.716401 355.562 -117.076 148.153 -114.146 -1438.6 ENERGY: 3699700 6396.0242 12327.5180 5091.8588 241.9741 -113010.9481 1145.0498 2.8656 0.0000 35155.4462 -52650.2113 308.0102 -87805.6575 -52457.6660 309.8158 -11488.3222 577.8887 456044.6887 -31.7671 -35.2579 SMD 3699800 -21.0134 -14.1148 -32.247 0 0 43.5611 PRESSURE: 3699800 -11377.3 -99.5856 108.286 -99.5856 -11546 -268.663 131.713 -260.013 -13596.3 GPRESSURE: 3699800 1022.95 -151.484 19.0503 -173.52 606.787 -259.089 185.837 -244.118 -1329.76 PRESSAVG: 3699800 891.593 47.0658 35.9654 47.0658 538.664 -123.049 63.1108 -112.553 -1359.09 GPRESSAVG: 3699800 888.149 35.9322 26.5595 35.9795 549.303 -128.083 77.129 -110.975 -1356.18 ENERGY: 3699800 6406.8510 12275.5160 5053.7028 236.5554 -113363.3277 1247.2380 1.6693 0.0000 35464.3354 -52677.4597 310.7165 -88141.7952 -52479.7966 310.4052 -12173.1890 99.9905 455725.2540 23.7226 27.0904 SMD 3699900 -20.8603 -14.1587 -31.7406 0 0 8.30773 PRESSURE: 3699900 -11040.1 -687.053 167.49 -687.053 -11148.6 -71.4012 182.075 -68.0464 -12551.4 GPRESSURE: 3699900 1223.04 -361.283 157.807 -508.24 952.862 -64.4828 273.016 -5.63215 -641.654 PRESSAVG: 3699900 868.071 -37.6135 23.14 -37.6135 489.006 -77.2427 40.8273 -72.1595 -1298.15 GPRESSAVG: 3699900 871.62 -35.7978 31.3711 -35.5628 489.113 -73.89 38.1663 -71.9973 -1304.54 ENERGY: 3699900 6430.9583 12402.5557 5042.9980 258.2685 -113273.8094 1214.8723 1.0731 0.0000 35394.4383 -52528.6452 310.1041 -87923.0835 -52345.2570 310.8189 -11580.0363 511.4167 455827.3247 19.6413 18.7293 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3700000 -20.9659 -14.461 -31.3537 0 0 -18.6397 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3700000 -11700.2 19.6359 70.0262 19.6359 -11858.2 125.582 77.2902 126.147 -13640.4 GPRESSURE: 3700000 580.1 173.846 -8.37593 -85.5103 366.547 99.7594 24.7338 89.2823 -1319.19 PRESSAVG: 3700000 715.681 -36.1549 52.1612 -36.1549 433.383 -33.3612 62.2394 -30.7819 -1244.33 GPRESSAVG: 3700000 716.06 -34.6121 50.1846 -33.9837 430.298 -32.9077 61.37 -27.9807 -1245.77 TIMING: 3700000 CPU: 86120.1, 0.0232547/step Wall: 86120.1, 0.0232547/step, 14.8572 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700000 6449.5949 12338.4981 4988.4867 244.1315 -113474.3837 1290.8944 2.0501 0.0000 35581.4993 -52579.2286 311.7430 -88160.7279 -52398.8573 311.5516 -12399.5673 -124.1825 456733.7814 -31.7549 -33.1357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700000 WRITING COORDINATES TO DCD FILE AT STEP 3700000 WRITING COORDINATES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART VELOCITIES SMD 3700100 -20.7481 -14.1337 -31.6885 0 0 4.54918 PRESSURE: 3700100 -11146.3 267.776 204.446 267.776 -11674.2 158.475 213.888 159.801 -13338.3 GPRESSURE: 3700100 927.717 -28.015 151.572 -39.599 614.353 -54.3724 257.269 73.9982 -1099.55 PRESSAVG: 3700100 756.378 -58.3312 89.8448 -58.3312 601.791 -63.9236 98.7332 -62.6179 -1232.5 GPRESSAVG: 3700100 754.433 -55.3725 85.6379 -54.9608 593.694 -63.8082 88.4773 -59.2756 -1222.19 ENERGY: 3700100 6447.5788 12380.8185 5043.8940 260.9460 -113094.7563 1228.6490 1.5415 0.0000 35056.1657 -52675.1627 307.1403 -87731.3284 -52490.5654 310.4871 -12052.9457 147.5072 456934.6636 41.8892 41.9805 SMD 3700200 -20.9527 -13.9985 -31.9891 0 0 25.3646 PRESSURE: 3700200 -12124.8 127.839 336.752 127.839 -11638.6 370.721 337.789 376.19 -12920.2 GPRESSURE: 3700200 291.928 -141.939 245.466 -57.1492 298.171 36.8617 136.432 177.261 -1049.26 PRESSAVG: 3700200 666.774 -52.9446 150.925 -52.9446 469.997 -8.39236 153.912 -6.62175 -1237.27 GPRESSAVG: 3700200 674.082 -52.7155 153.018 -54.7052 474.552 -5.19754 157.175 -5.78445 -1253.19 ENERGY: 3700200 6462.3564 12446.3176 5096.7322 238.7038 -113429.5683 1148.9116 0.8436 0.0000 35302.8336 -52732.8696 309.3015 -88035.7032 -52551.1158 310.3293 -12227.8698 -153.0535 456532.9068 -33.4999 -34.8536 LDB: ============= START OF LOAD BALANCING ============== 86169.2 LDB: ============== END OF LOAD BALANCING =============== 86169.2 SMD 3700300 -21.4001 -14.0754 -32.4939 0 0 60.3691 PRESSURE: 3700300 -11783.7 167.404 182.228 167.404 -11660.1 255.749 185.174 260.949 -13311.2 GPRESSURE: 3700300 598.854 261.611 60.3971 212.306 302.464 314.186 158.613 260.689 -1103.76 PRESSAVG: 3700300 718.4 -93.9479 21.981 -93.9479 568.398 -18.4611 25.3562 -11.3105 -1224.79 GPRESSAVG: 3700300 716.953 -96.5247 20.6121 -92.0978 571.423 -24.2539 26.9431 -13.2222 -1226.93 ENERGY: 3700300 6482.6433 12396.1054 5070.1891 235.9826 -113262.7437 1140.1025 0.9037 0.0000 35251.6223 -52685.1948 308.8528 -87936.8171 -52497.9890 310.0528 -12251.6762 -67.4823 456905.6547 20.6693 20.4824 LDB: ============= START OF LOAD BALANCING ============== 86171.5 LDB: TIME 86171.5 LOAD: AVG 1.55134 MAX 1.59272 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26829 LDB: TIME 86171.5 LOAD: AVG 1.55134 MAX 1.59272 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26829 LDB: ============== END OF LOAD BALANCING =============== 86171.5 SMD 3700400 -21.5851 -14.5644 -32.4158 0 0 54.8773 PRESSURE: 3700400 -11462 41.2842 220.383 41.2842 -11410.4 -53.2464 230.202 -61.5217 -13183.9 GPRESSURE: 3700400 611.165 59.7878 33.6485 83.3034 788.8 -22.2221 -12.7367 -18.917 -967.208 PRESSAVG: 3700400 652.059 -41.6812 123.758 -41.6812 540.297 13.3315 131.235 10.4521 -1281.72 GPRESSAVG: 3700400 650.92 -39.7681 124.815 -49.5622 535.471 17.8393 133.85 13.0838 -1270.37 ENERGY: 3700400 6441.8590 12365.3090 5048.0731 253.3560 -113365.0188 1247.6086 1.2826 0.0000 35346.9345 -52660.5960 309.6879 -88007.5305 -52475.2956 310.4783 -12018.7709 144.2524 456489.7193 -29.7871 -27.9925 SMD 3700500 -21.7762 -14.4613 -32.4104 0 0 54.4326 PRESSURE: 3700500 -11355.1 -308.997 -191.875 -308.997 -11672.8 -130.883 -175.687 -125.497 -13242 GPRESSURE: 3700500 491.658 -123.782 -192.595 -122 450.471 15.3618 -89.3029 -13.5942 -1298.76 PRESSAVG: 3700500 623.581 -115.235 -3.39997 -115.235 578.758 9.16768 8.5366 4.4901 -1120.35 GPRESSAVG: 3700500 615.644 -120.569 -12.5221 -102.557 582.562 5.48488 17.485 3.27287 -1119.24 ENERGY: 3700500 6393.8320 12401.9538 5068.3997 245.6915 -113411.2735 1197.5161 1.5855 0.0000 35446.0533 -52656.2415 310.5563 -88102.2948 -52460.1256 310.9143 -12089.9914 -118.8782 456416.9134 27.3304 26.3212 SMD 3700600 -21.7469 -14.9274 -32.5198 0 0 61.9643 PRESSURE: 3700600 -11957.4 -172.314 -270.484 -172.314 -11737.6 -227.437 -259.815 -129.567 -13091.7 GPRESSURE: 3700600 529.21 -48.0518 -203.945 -201.353 598.323 -208.215 -168.611 48.3205 -912.783 PRESSAVG: 3700600 598.532 -14.4362 -60.7842 -14.4362 561.102 -63.774 -52.5956 -41.3839 -1220.53 GPRESSAVG: 3700600 611.527 -8.38448 -52.074 -22.37 562.122 -54.4607 -57.6817 -46.1255 -1224.77 ENERGY: 3700600 6405.9231 12319.8529 5066.0997 253.5946 -113254.5922 1133.9953 2.2411 0.0000 35442.2134 -52630.6722 310.5226 -88072.8856 -52438.4708 310.1681 -12262.2499 71.5834 457144.4109 -20.2982 -17.0420 SMD 3700700 -21.7783 -14.2528 -32.5065 0 0 60.9656 PRESSURE: 3700700 -12257.5 104.855 99.9563 104.855 -11943.6 0.689379 93.169 13.7426 -14014.9 GPRESSURE: 3700700 482.396 23.3193 99.9895 41.255 598.691 15.2625 66.0528 204.124 -1848.87 PRESSAVG: 3700700 622.708 -76.9966 -98.5552 -76.9966 581.535 -10.1606 -99.152 13.3709 -1143.58 GPRESSAVG: 3700700 624.268 -72.0064 -83.6886 -72.6224 585.557 -14.3364 -102.494 13.0841 -1146.65 ENERGY: 3700700 6557.3953 12310.9404 5023.9433 242.2470 -113566.5452 1462.1079 2.6777 0.0000 35450.4434 -52516.7900 310.5947 -87967.2334 -52330.8234 310.5857 -12738.6674 -255.9282 455862.0551 20.2208 21.0599 SMD 3700800 -21.2388 -14.3197 -32.7154 0 0 75.4102 PRESSURE: 3700800 -11191.5 -386.657 93.0976 -386.657 -11060.9 210.873 88.9383 231.827 -13353.6 GPRESSURE: 3700800 1164.81 -183.859 56.6098 -211.354 766.409 88.4312 33.6948 218.995 -1146.3 PRESSAVG: 3700800 743.556 -71.8188 146.885 -71.8188 562.153 -1.06378 142.252 13.4926 -1253.87 GPRESSAVG: 3700800 735.065 -76.3212 134.045 -63.2366 547.919 -5.29638 136.552 17.345 -1248.47 ENERGY: 3700800 6452.8447 12286.8752 4987.4086 256.9279 -113079.3929 1150.6009 2.4659 0.0000 35395.5777 -52546.6920 310.1140 -87942.2698 -52359.9896 311.4497 -11868.6665 261.6396 456416.2765 17.2792 11.5053 SMD 3700900 -20.7677 -14.9404 -32.2912 0 0 45.8732 PRESSURE: 3700900 -11952.2 -397.855 153.572 -397.855 -12139.6 -313.141 158.938 -191.645 -13051.6 GPRESSURE: 3700900 457.622 -181.208 262.217 -384.456 155.727 -212.412 138.009 -189.176 -1006.17 PRESSAVG: 3700900 706.718 -13.2656 191.532 -13.2656 506.507 -162.723 189.204 -123.283 -1210.11 GPRESSAVG: 3700900 707.239 -3.29921 189.844 -20.8258 514.434 -157.955 192.447 -112.548 -1209.9 ENERGY: 3700900 6522.6147 12290.0744 4996.7112 258.8965 -113679.6468 1492.6876 3.4650 0.0000 35512.9927 -52602.2046 311.1428 -88115.1973 -52412.8808 311.1207 -12381.1196 -130.9408 456064.6886 1.0383 3.9250 SMD 3701000 -20.5505 -14.656 -31.5665 0 0 -4.55044 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3701000 -11877.1 -8.6112 115.743 -8.6112 -11564.5 111.143 137.295 136.214 -13711.2 GPRESSURE: 3701000 387.622 -61.9562 164.602 41.7833 183.824 71.626 62.1333 92.5605 -1685.07 PRESSAVG: 3701000 622.244 -92.8546 122.305 -92.8546 614.178 23.9277 137.155 85.941 -1226.2 GPRESSAVG: 3701000 616.653 -102.541 125.69 -95.7902 610.409 29.1916 146.089 78.0129 -1222.3 TIMING: 3701000 CPU: 86143.4, 0.0233388/step Wall: 86143.4, 0.0233388/step, 14.9044 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3701000 6427.1095 12254.1193 5042.0097 277.8274 -113368.4187 1309.3808 2.8688 0.0000 35388.6543 -52666.4489 310.0534 -88055.1032 -52483.2356 310.6496 -12384.2618 -371.2078 457580.5753 3.4087 1.5876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3701000 WRITING COORDINATES TO DCD FILE AT STEP 3701000 WRITING COORDINATES TO RESTART FILE AT STEP 3701000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3701000 FINISHED WRITING RESTART VELOCITIES SMD 3701100 -20.1608 -14.6069 -31.2669 0 0 -25.437 PRESSURE: 3701100 -10804.5 -279.146 305.448 -279.146 -10781.5 -178.631 328.058 -174.456 -12858.2 GPRESSURE: 3701100 1072.27 -27.456 202.101 -126.175 963.915 -70.2144 139.057 -92.0801 -895.874 PRESSAVG: 3701100 725.564 -74.8735 140.802 -74.8735 557.33 22.3006 160.658 37.802 -1249.69 GPRESSAVG: 3701100 722.995 -75.7833 142.22 -78.5019 559.546 12.8802 146.496 35.4123 -1247.89 ENERGY: 3701100 6463.0385 12360.4113 5054.7165 248.8287 -113167.7959 1299.5440 1.1881 0.0000 35073.9114 -52666.1574 307.2958 -87740.0688 -52483.8025 310.4576 -11481.3814 380.1041 456600.1965 11.0694 11.5493 SMD 3701200 -20.3099 -14.5259 -31.9197 0 0 19.8501 PRESSURE: 3701200 -11483.6 -304.604 239.883 -304.604 -11175.7 246.293 266.028 260.105 -13453.5 GPRESSURE: 3701200 839.202 -160.854 322.806 18.3587 707.456 295.2 316.786 238.821 -1155.52 PRESSAVG: 3701200 656.863 -5.95634 133.521 -5.95634 519.995 9.95105 159.419 18.0666 -1236.62 GPRESSAVG: 3701200 673.58 1.2451 127.256 5.32035 524.014 8.95435 170.633 19.8246 -1239.61 ENERGY: 3701200 6494.0933 12270.9990 4999.8896 235.7140 -113444.8647 1352.7273 1.7601 0.0000 35372.7536 -52716.9278 309.9141 -88089.6814 -52532.5947 310.0181 -12037.6069 130.3780 456887.6589 -19.9219 -14.0056 SMD 3701300 -20.6826 -14.6658 -32.5716 0 0 65.077 PRESSURE: 3701300 -11636.2 49.1524 331.925 49.1524 -10830.8 -46.095 349.713 -27.9006 -13666.1 GPRESSURE: 3701300 716.207 98.2814 269.974 125.301 1058.54 32.6138 136.381 -121.003 -1227.92 PRESSAVG: 3701300 736.902 31.2144 59.2939 31.2144 621.729 68.931 84.8314 86.2188 -1284.63 GPRESSAVG: 3701300 733.622 25.0602 66.7988 24.0579 617.368 71.1028 84.989 78.7747 -1277.04 ENERGY: 3701300 6450.1648 12414.4550 4976.4853 240.2283 -113311.2335 1282.7652 3.1408 0.0000 35283.4565 -52660.5377 309.1317 -87943.9941 -52477.2924 309.7704 -12044.3688 182.2734 456644.1135 24.6681 24.6485 SMD 3701400 -21.0043 -14.8818 -32.6812 0 0 72.622 PRESSURE: 3701400 -11382.4 -98.3563 116.282 -98.3563 -11512.9 -117.933 120.289 -51.8306 -13512.8 GPRESSURE: 3701400 1092.66 -145.332 3.67698 -82.1044 898.545 83.6594 117.174 -91.3579 -1203.43 PRESSAVG: 3701400 748.986 10.6047 101.537 10.6047 574.101 50.4544 111.457 73.2 -1190.5 GPRESSAVG: 3701400 736.039 10.4669 101.087 8.05994 578.867 47.6657 107.178 78.3409 -1193.07 ENERGY: 3701400 6326.2099 12337.1211 4992.4849 261.6043 -113382.2909 1264.2156 2.6561 0.0000 35443.5326 -52754.4663 310.5342 -88197.9989 -52563.8498 310.5776 -12136.0081 262.5926 455643.3527 44.1950 40.6108 SMD 3701500 -20.6096 -14.5322 -32.4819 0 0 58.7057 PRESSURE: 3701500 -11455.3 -234.856 416.572 -234.856 -11668.7 -7.46599 429.684 4.98255 -13317.4 GPRESSURE: 3701500 955.166 -95.3478 301.837 -313.059 863.808 -15.2505 361.318 -34.1356 -977.992 PRESSAVG: 3701500 774.732 -25.4135 117.58 -25.4135 516.495 -102.358 127.65 -64.4517 -1232.61 GPRESSAVG: 3701500 783.094 -22.9268 108.788 -33.1695 511.692 -103.22 126.874 -65.884 -1237.56 ENERGY: 3701500 6564.9005 12357.4346 5049.2284 248.0997 -113717.0563 1431.3012 2.0694 0.0000 35388.0111 -52676.0114 310.0477 -88064.0225 -52492.4441 311.2237 -12147.1128 280.3271 454988.8127 19.5374 19.0763 SMD 3701600 -20.3975 -14.3445 -32.1075 0 0 32.6219 PRESSURE: 3701600 -11660.9 -216.45 -102.12 -216.45 -11917.7 -88.1426 -88.417 -81.83 -13285.3 GPRESSURE: 3701600 730.367 -302.66 -289.268 -208.097 375.488 -167.024 -64.8859 6.74812 -1128.81 PRESSAVG: 3701600 665.132 -27.5159 104.985 -27.5159 532.945 -16.4693 118.318 -6.17119 -1262.76 GPRESSAVG: 3701600 656.76 -23.1514 107.044 -20.0068 535.432 -13.0619 120.318 -9.30455 -1257.75 ENERGY: 3701600 6443.6305 12276.6564 4960.7773 235.1470 -113198.8876 1156.8708 1.8530 0.0000 35487.8227 -52636.1300 310.9222 -88123.9527 -52442.6938 311.4538 -12287.9934 -7.6499 454924.5144 -21.5627 -21.8520 SMD 3701700 -20.3534 -14.2914 -32.1352 0 0 34.4776 PRESSURE: 3701700 -11825.6 63.9408 71.8037 63.9408 -11566.2 223.801 88.6655 230.827 -13635 GPRESSURE: 3701700 573.058 -82.7166 -34.6412 -138.553 455.396 161.16 128.197 158.181 -1524.48 PRESSAVG: 3701700 694.685 -36.6645 81.6105 -36.6645 553.329 -43.493 93.2166 -39.1557 -1210.15 GPRESSAVG: 3701700 692.48 -57.2308 79.9548 -35.5747 553.334 -43.5412 94.5763 -40.6494 -1213.75 ENERGY: 3701700 6499.5964 12293.1083 5036.6375 240.7353 -113242.8942 1120.6884 1.7802 0.0000 35358.8200 -52691.5280 309.7920 -88050.3480 -52499.6950 310.8713 -12342.2690 -165.3405 455550.7738 12.6210 10.6873 SMD 3701800 -20.4408 -14.6901 -32.2634 0 0 43.3133 PRESSURE: 3701800 -11605.4 117.093 -127.372 117.093 -11736.5 -210.147 -100.564 -202.143 -13657 GPRESSURE: 3701800 703.718 -10.6852 -129.362 122.365 380.663 60.7531 -10.3848 -14.3503 -1402.98 PRESSAVG: 3701800 717.4 -108.962 20.0861 -108.962 512.718 9.21734 42.9521 13.7577 -1237.79 GPRESSAVG: 3701800 728.726 -96.3034 26.0719 -103.382 516.099 8.88339 34.1963 12.759 -1237.95 ENERGY: 3701800 6578.0667 12291.0254 5040.0947 261.0508 -113407.7326 1240.0346 1.5781 0.0000 35359.6648 -52636.2174 309.7994 -87995.8822 -52448.9772 310.5959 -12332.9585 -106.1999 455689.0919 -2.5585 2.2927 SMD 3701900 -20.3469 -14.6107 -32.1402 0 0 34.6844 PRESSURE: 3701900 -10783.6 -451.27 -345.67 -451.27 -11440.7 -32.3889 -327.015 -24.4164 -13269.8 GPRESSURE: 3701900 1137.57 -330.766 -251 -237.611 906.215 6.10702 -239.393 10.0792 -1278.84 PRESSAVG: 3701900 793.696 -49.6227 -65.9047 -49.6227 544.244 105.355 -40.0377 120.158 -1337.3 GPRESSAVG: 3701900 795.031 -44.3531 -63.7452 -45.2752 543.114 103.776 -19.9533 127.946 -1335.93 ENERGY: 3701900 6508.4675 12343.3572 5013.0989 245.1148 -113236.5162 1391.3541 1.4996 0.0000 34995.0474 -52738.5766 306.6048 -87733.6240 -52560.2926 309.7430 -11831.3768 254.9801 455683.8647 0.2127 0.7393 SMD 3702000 -19.6981 -14.3038 -31.5906 0 0 -3.57033 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3702000 -11328.6 11.9332 -285.595 11.9332 -11691.6 370.918 -269.394 382.522 -13381.5 GPRESSURE: 3702000 1104.16 -7.90905 -66.1292 54.0418 660.491 334.684 -360.653 219.381 -1026.77 PRESSAVG: 3702000 737.211 -72.8559 34.824 -72.8559 684.178 49.4101 47.3192 60.9633 -1330.19 GPRESSAVG: 3702000 733.841 -83.5351 35.0727 -74.6433 675.163 52.9497 26.3874 56.6077 -1324.46 TIMING: 3702000 CPU: 86166.8, 0.0233749/step Wall: 86166.8, 0.0233749/step, 14.9209 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3702000 6473.5770 12190.6840 4977.1613 239.0126 -113306.1492 1314.1500 2.1419 0.0000 35288.8353 -52820.5871 309.1788 -88109.4224 -52637.6943 309.7804 -12133.9073 245.9619 455835.9739 30.3998 28.1815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3702000 WRITING COORDINATES TO DCD FILE AT STEP 3702000 WRITING COORDINATES TO RESTART FILE AT STEP 3702000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3702000 FINISHED WRITING RESTART VELOCITIES SMD 3702100 -19.4984 -14.4081 -31.4269 0 0 -15.0141 PRESSURE: 3702100 -11532.1 310.348 498.874 310.348 -11959.9 -27.7872 523.448 -22.9817 -13168.4 GPRESSURE: 3702100 783.967 88.8226 341.233 161.755 445.983 64.5684 332.886 -16.9715 -1200.41 PRESSAVG: 3702100 750.411 -33.6557 33.5463 -33.6557 406.064 2.88805 54.1917 12.2591 -1171.69 GPRESSAVG: 3702100 752.079 -28.2326 34.0421 -51.2496 417.663 12.2483 58.4155 5.48314 -1177.2 ENERGY: 3702100 6577.4537 12229.2360 4960.2886 253.2484 -113163.3621 1208.8753 2.4787 0.0000 35232.6497 -52699.1317 308.6866 -87931.7814 -52516.4005 309.7691 -12220.1381 9.8476 456290.3669 -5.0728 -2.4873 SMD 3702200 -19.5703 -14.6292 -31.7463 0 0 7.10469 PRESSURE: 3702200 -11895.7 442.932 -193.864 442.932 -11878.5 268.916 -183.66 289.443 -13854.9 GPRESSURE: 3702200 714.237 221.702 1.38659 222.571 407.551 202.843 -109.337 300.903 -1630.55 PRESSAVG: 3702200 751.141 -89.9316 6.19997 -89.9316 587.545 46.2158 24.1789 54.4524 -1343.99 GPRESSAVG: 3702200 747.861 -105.371 -0.761708 -71.0964 584.497 39.3082 33.0595 62.5317 -1346.14 ENERGY: 3702200 6435.1799 12276.5250 4976.3634 250.9308 -113181.3685 1141.4487 1.3998 0.0000 35415.7439 -52683.7771 310.2907 -88099.5209 -52494.1210 310.0532 -12543.0377 -169.5876 455220.4059 -1.7691 -4.5924 SMD 3702300 -19.6001 -14.3119 -31.6788 0 0 2.35102 PRESSURE: 3702300 -12598.7 86.2564 98.3086 86.2564 -12031.3 111.619 122.727 116.285 -13858.3 GPRESSURE: 3702300 178.11 -178.127 6.52247 156.1 505.332 38.4333 58.2273 137.933 -1619.02 PRESSAVG: 3702300 648.937 -13.6108 22.5482 -13.6108 564.439 -41.1889 41.24 -23.1411 -1203.86 GPRESSAVG: 3702300 649.768 -4.89834 31.284 -24.1809 556.186 -43.7321 35.1747 -15.8858 -1204.23 ENERGY: 3702300 6564.3509 12319.3822 4974.6763 246.9674 -113151.8079 1200.8226 1.8582 0.0000 35190.8459 -52652.9044 308.3203 -87843.7503 -52470.2987 309.5815 -12829.4030 -311.8609 456057.0093 3.1721 0.5752 SMD 3702400 -19.3983 -14.1744 -31.7115 0 0 4.55297 PRESSURE: 3702400 -11830.2 -139.33 -42.3519 -139.33 -11719.4 9.69889 -32.6898 12.448 -12937.5 GPRESSURE: 3702400 423.216 -29.2275 15.8109 -183.033 456.338 -16.4775 84.4295 117.129 -1152.17 PRESSAVG: 3702400 617.124 -80.698 68.5911 -80.698 579.066 3.99631 83.6939 12.2538 -1294.52 GPRESSAVG: 3702400 617.011 -75.7384 64.9074 -77.3767 575.393 6.45664 91.4969 13.8527 -1294.99 ENERGY: 3702400 6487.6281 12271.2589 4971.4770 251.1518 -113423.1892 1316.0025 1.5313 0.0000 35439.3403 -52684.7994 310.4975 -88124.1397 -52496.2589 311.2420 -12162.3842 -90.8716 455799.7238 -32.7768 -34.1955 SMD 3702500 -19.1274 -14.2746 -31.9253 0 0 19.3344 PRESSURE: 3702500 -10582.9 -100.698 61.3574 -100.698 -11653.7 209.015 56.4099 213.571 -13531.1 GPRESSURE: 3702500 1128.96 -190.214 -167.231 -152.989 493.765 191.915 63.6324 -12.5955 -1494.54 PRESSAVG: 3702500 715.678 -24.0752 106.285 -24.0752 399.919 -41.5074 113.823 -38.1434 -1248.59 GPRESSAVG: 3702500 710.697 -26.6911 99.5587 -15.5189 403.805 -52.9988 108.687 -43.114 -1247.62 ENERGY: 3702500 6399.3480 12361.1938 5002.3994 237.2057 -113244.9888 1246.7564 1.2542 0.0000 35227.9252 -52768.9061 308.6452 -87996.8313 -52574.8396 310.8752 -11922.5540 42.7289 455397.0310 -44.3299 -44.3717 SMD 3702600 -18.5367 -14.4696 -31.736 0 0 6.11359 PRESSURE: 3702600 -11055.6 68.668 243.622 68.668 -11313 -340.297 215.668 -276.127 -12958 GPRESSURE: 3702600 1239.16 152.936 82.0285 208.471 878.005 -233.517 9.8438 -167.561 -843.449 PRESSAVG: 3702600 846.624 -77.7881 26.5728 -77.7881 448.296 4.58141 11.5291 33.3876 -1300.35 GPRESSAVG: 3702600 854.359 -70.8526 22.9791 -85.8301 453.908 9.38305 2.90956 23.4171 -1298.13 ENERGY: 3702600 6423.6828 12295.0662 4999.7254 233.0328 -113487.9280 1370.3732 0.7971 0.0000 35227.7699 -52937.4805 308.6438 -88165.2504 -52748.0532 309.6840 -11775.5174 424.5722 455394.4802 -1.8094 3.3788 SMD 3702700 -18.9265 -13.9475 -31.9854 0 0 23.3704 PRESSURE: 3702700 -11118.4 -252.732 -75.4331 -252.732 -11587.7 218.28 -73.605 222.341 -13849.4 GPRESSURE: 3702700 705.862 -233.756 -76.0431 -202.781 497.278 112.99 4.6712 233.416 -1847.06 PRESSAVG: 3702700 747.622 -26.3078 -28.2885 -26.3078 530.671 -80.8718 -34.8467 -65.477 -1352.54 GPRESSAVG: 3702700 747.247 -31.5463 -23.2618 -19.157 535.512 -76.2314 -32.3731 -61.7052 -1349.31 ENERGY: 3702700 6432.9260 12321.9869 4954.8562 264.4797 -113356.8936 1297.8470 0.6458 0.0000 35107.6560 -52976.4959 307.5914 -88084.1519 -52791.7901 309.0060 -12185.1891 -214.6403 455696.3818 -24.7505 -22.1822 SMD 3702800 -19.2304 -13.7477 -32.5488 0 0 62.4509 PRESSURE: 3702800 -11573.3 -86.8639 -117.034 -86.8639 -11070 158.146 -113.338 161.344 -13512.1 GPRESSURE: 3702800 658.984 -10.755 50.1142 -83.2065 699.085 72.3378 -165.298 -22.8856 -1240.51 PRESSAVG: 3702800 734.789 -7.05704 -44.2846 -7.05704 607.968 68.4676 -41.2584 73.1211 -1343.4 GPRESSAVG: 3702800 736.063 2.68711 -39.2413 -22.1821 598.571 76.7489 -46.4247 72.8049 -1340.07 ENERGY: 3702800 6336.6504 12247.7521 5035.5636 257.4993 -113383.7400 1149.9119 1.1167 0.0000 35299.7913 -53055.4547 309.2748 -88355.2460 -52862.5397 308.5912 -12051.7600 39.1875 455880.4116 -0.2137 -1.8109 SMD 3702900 -19.2887 -13.7568 -32.2771 0 0 43.5013 PRESSURE: 3702900 -11522.9 -76.9228 -34.2192 -76.9228 -12041 167.975 -24.2506 172.646 -14195.1 GPRESSURE: 3702900 811.511 32.4542 7.74424 -51.3517 252.418 -77.7019 -103.403 191.189 -1808.58 PRESSAVG: 3702900 766.427 16.268 -72.1895 16.268 568.444 -41.9574 -67.2542 -36.2079 -1316.5 GPRESSAVG: 3702900 772.555 18.3641 -75.3613 17.4183 576.698 -49.1673 -64.0625 -27.8666 -1326.84 ENERGY: 3702900 6522.8963 12259.9000 5042.6921 264.4955 -113555.7795 1283.0851 1.9729 0.0000 35179.7772 -53000.9605 308.2233 -88180.7377 -52812.2580 309.6098 -12586.3365 -248.2174 455277.3651 6.1235 7.4707 SMD 3703000 -19.1119 -14.0575 -32.3813 0 0 50.6725 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3703000 -11630.6 64.7113 -143.736 64.7113 -11821.2 282.937 -147.568 284.543 -13474 GPRESSURE: 3703000 830.653 6.67668 -181.994 82.8198 476.161 119.31 -89.1061 153.795 -1392.55 PRESSAVG: 3703000 734.355 -16.0429 -51.4474 -16.0429 549.016 30.9042 -45.3485 35.1468 -1280.68 GPRESSAVG: 3703000 715.777 -20.1158 -43.5015 -6.23424 546.142 25.8664 -42.5158 32.5877 -1279.72 TIMING: 3703000 CPU: 86190.3, 0.0235557/step Wall: 86190.3, 0.0235557/step, 15.0299 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3703000 6489.2663 12243.2708 5041.9364 222.7824 -113362.9112 1270.7721 1.0623 0.0000 35112.4485 -52981.3723 307.6334 -88093.8208 -52794.0346 308.3317 -12308.6113 -28.5782 456327.9679 0.8959 -5.9326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3703000 WRITING COORDINATES TO DCD FILE AT STEP 3703000 WRITING COORDINATES TO RESTART FILE AT STEP 3703000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3703000 FINISHED WRITING RESTART VELOCITIES SMD 3703100 -18.7588 -14.0424 -32.7633 0 0 77.1441 PRESSURE: 3703100 -11033.3 -174.627 -73.2971 -174.627 -11513.3 52.8345 -83.8763 55.9609 -13252.4 GPRESSURE: 3703100 1081.22 -26.5048 -363.307 0.729036 770.093 267.115 -238.279 104.062 -1123.89 PRESSAVG: 3703100 721.281 68.3491 -135.876 68.3491 502.918 -11.2739 -143.569 -8.22243 -1272.74 GPRESSAVG: 3703100 729.27 62.5777 -140.917 63.999 497.929 -0.0565161 -146.565 -13.6082 -1273.17 ENERGY: 3703100 6356.3730 12374.5639 4991.2121 235.0729 -113197.9467 1301.2926 1.0541 0.0000 34954.0198 -52984.3583 306.2454 -87938.3780 -52802.3109 308.7430 -11933.0157 242.4772 456717.1891 -16.1806 -15.3231 SMD 3703200 -18.9098 -14.7104 -32.4108 0 0 52.5805 PRESSURE: 3703200 -11756.2 -50.2528 217.867 -50.2528 -12246 65.5388 175.362 166.07 -13935.6 GPRESSURE: 3703200 437.646 -123.896 -29.2822 -109.547 56.6716 -70.3368 40.5748 265.749 -1666.88 PRESSAVG: 3703200 712.561 -56.9021 -51.4829 -56.9021 581.339 -46.8003 -73.8479 -12.86 -1234.96 GPRESSAVG: 3703200 711.209 -56.6085 -58.4627 -57.198 591.144 -48.2724 -72.3846 -20.5044 -1229.18 ENERGY: 3703200 6451.8523 12276.3856 5025.8637 255.3694 -113095.2120 846.4205 3.2213 0.0000 35202.1513 -53033.9479 308.4194 -88236.0992 -52849.4461 308.1333 -12645.9402 -390.8549 456295.7989 19.6468 24.3902 SMD 3703300 -19.8472 -14.2176 -31.8107 0 0 10.8162 PRESSURE: 3703300 -11319.9 -228.806 27.3723 -228.806 -11787.5 182.573 2.08801 205.958 -13084.6 GPRESSURE: 3703300 753.442 -283.032 -236.608 -380.59 756.175 259.659 -123.731 217.937 -1015.39 PRESSAVG: 3703300 737.527 -24.4548 12.0944 -24.4548 601.051 -40.4582 -15.4068 -13.5221 -1310.26 GPRESSAVG: 3703300 750.33 -25.4355 20.8043 -27.5332 594.599 -48.0348 -15.5259 -2.59445 -1320.61 ENERGY: 3703300 6473.8590 12247.4375 5004.3103 252.0101 -113618.5553 1403.5245 2.7842 0.0000 35147.7415 -53086.8883 307.9427 -88234.6297 -52908.2154 309.0005 -12063.9972 164.7421 455469.3178 9.4407 8.1073 SMD 3703400 -20.0768 -13.853 -31.7107 0 0 3.79783 PRESSURE: 3703400 -11822.2 -102.1 -259.097 -102.1 -11768.8 -541.171 -279.609 -525.818 -13649 GPRESSURE: 3703400 289.657 -187.311 -207.15 -187.751 282.194 -339.19 -93.3224 -343.979 -1639.56 PRESSAVG: 3703400 742.845 -39.5881 -3.33733 -39.5881 500.713 -62.4848 -31.025 -43.1076 -1208.39 GPRESSAVG: 3703400 740.889 -30.8529 -5.89029 -42.0174 501.35 -55.2369 -35.8252 -50.5679 -1212.49 ENERGY: 3703400 6388.3919 12149.4732 5099.8274 253.9461 -113230.6990 1048.4021 1.2290 0.0000 35256.6939 -53032.7355 308.8972 -88289.4294 -52845.2909 309.1072 -12413.3250 -355.9041 456162.8398 11.7218 9.9179 SMD 3703500 -19.6366 -13.7877 -31.9544 0 0 20.6659 PRESSURE: 3703500 -11127.6 -202.013 -59.2733 -202.013 -11274.2 -288.835 -65.8361 -281.306 -12905 GPRESSURE: 3703500 1258.44 -16.1257 95.99 -47.4502 1014.78 -419.428 -8.34344 -223.164 -945.505 PRESSAVG: 3703500 709.209 -30.1452 22.0676 -30.1452 565.834 -77.7348 8.88288 -64.1581 -1338.37 GPRESSAVG: 3703500 701.888 -47.8809 13.9582 -14.2302 571.687 -82.1435 19.542 -56.9935 -1330.54 ENERGY: 3703500 6375.9990 12271.0895 5060.6853 249.7021 -113751.2744 1636.0298 0.6157 0.0000 35121.7189 -53035.4341 307.7147 -88157.1529 -52848.2952 309.2058 -11768.9286 442.5696 455118.7210 -21.1093 -18.9877 SMD 3703600 -19.0407 -14.0524 -31.6672 0 0 0.641455 PRESSURE: 3703600 -12429.8 61.2059 -181.466 61.2059 -11895.1 -370.021 -187.835 -358.243 -13540.6 GPRESSURE: 3703600 467.901 161.277 -104.45 350.995 650.813 -265.45 -192.093 -158.104 -1237.16 PRESSAVG: 3703600 637.174 -60.8517 -22.4946 -60.8517 595.622 -29.8378 -29.461 -19.892 -1182.11 GPRESSAVG: 3703600 635.924 -48.5134 -19.9315 -63.4523 600.327 -25.1545 -27.1957 -23.9068 -1188.31 ENERGY: 3703600 6424.6725 12199.7180 4991.5680 249.1668 -113733.0362 1506.2797 2.0049 0.0000 35305.5295 -53054.0968 309.3251 -88359.6263 -52865.8173 309.7071 -12621.8219 -39.4819 455578.1488 16.8941 15.9803 SMD 3703700 -19.0953 -13.6603 -31.5714 0 0 -6.08979 PRESSURE: 3703700 -11725.1 -269.999 196.389 -269.999 -12035.2 100.229 195.032 105.766 -13211.8 GPRESSURE: 3703700 779.713 -133.364 129.365 -108.992 373.651 143.321 216.955 200.522 -1373.92 PRESSAVG: 3703700 637.896 -15.6467 -47.5233 -15.6467 437.922 -25.9197 -48.1721 -18.4802 -1167.57 GPRESSAVG: 3703700 639.087 -24.6797 -42.3128 -17.3232 432.97 -34.8163 -55.6956 -18.1418 -1165.2 ENERGY: 3703700 6386.4871 12291.7765 5035.6546 241.8928 -113555.1100 1212.0601 1.5559 0.0000 35336.2814 -53049.4017 309.5945 -88385.6831 -52857.1853 309.2286 -12324.0485 -73.5172 456497.1895 -30.5843 -31.0486 SMD 3703800 -18.9838 -12.8384 -31.5959 0 0 -4.45393 PRESSURE: 3703800 -11349.3 -344.718 -92.1671 -344.718 -12300.9 71.0799 -90.8118 70.1165 -12890.6 GPRESSURE: 3703800 789.072 26.0691 177.533 -102.377 -10.0515 125.664 393.14 276.95 -934.919 PRESSAVG: 3703800 774.034 15.9422 -69.3969 15.9422 455.281 -17.4193 -67.0899 -13.9637 -1182.04 GPRESSAVG: 3703800 774.564 32.8265 -83.0036 11.0245 444.045 -18.0225 -54.9197 -3.76341 -1173.72 ENERGY: 3703800 6377.4456 12203.0848 5044.7129 251.7326 -113454.6680 1220.6372 1.3933 0.0000 35265.4760 -53090.1855 308.9742 -88355.6615 -52900.9465 309.5532 -12180.2480 -51.9661 456013.6915 15.7601 14.9629 SMD 3703900 -18.6088 -12.3243 -31.7612 0 0 6.9587 PRESSURE: 3703900 -11757.9 -361.794 364.021 -361.794 -12202 107.283 375.577 119.141 -13637.1 GPRESSURE: 3703900 480.993 -63.6616 357.476 63.306 125.994 85.5286 419.015 151.765 -1537.23 PRESSAVG: 3703900 618.468 -30.2881 137.158 -30.2881 444.585 56.8197 147.149 61.408 -1082.31 GPRESSAVG: 3703900 617.603 -38.8972 141.045 -24.7302 444.938 52.0911 137.048 57.6316 -1076.69 ENERGY: 3703900 6505.1901 12260.5089 4999.1504 257.0148 -113338.5954 1156.7523 1.3099 0.0000 35096.5107 -53062.1584 307.4938 -88158.6692 -52875.7468 309.0129 -12532.3065 -310.0822 455774.1420 -6.4188 -4.7150 SMD 3704000 -19.3426 -11.5288 -31.484 0 0 -12.3644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3704000 -11381.7 70.4651 -81.1896 70.4651 -11484.2 228.205 -66.7279 254.574 -13212 GPRESSURE: 3704000 955.498 249.414 -108.67 178.886 454.311 159.843 -120.989 209.372 -1077.26 PRESSAVG: 3704000 808.165 -144.228 -19.5698 -144.228 451.891 16.0401 -9.08243 32.5078 -1242.76 GPRESSAVG: 3704000 803.34 -133.403 -15.0693 -149.355 456.675 32.8649 -12.9877 28.8993 -1242.47 TIMING: 3704000 CPU: 86213.6, 0.0232746/step Wall: 86213.6, 0.0232746/step, 14.844 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3704000 6413.2362 12229.2439 5070.6621 254.9922 -113334.1100 1210.3255 3.0108 0.0000 35091.8081 -53060.8312 307.4526 -88152.6393 -52870.1968 308.3958 -12025.9887 110.8511 455967.5342 5.7646 5.8469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3704000 WRITING COORDINATES TO DCD FILE AT STEP 3704000 WRITING COORDINATES TO RESTART FILE AT STEP 3704000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3704000 FINISHED WRITING RESTART VELOCITIES SMD 3704100 -19.7898 -11.0723 -31.0565 0 0 -42.14 PRESSURE: 3704100 -12127.5 -513.654 56.1127 -513.654 -12035.1 171.857 56.2407 200.523 -12946.8 GPRESSURE: 3704100 351.723 -143.754 132.213 -215.096 106.309 46.5133 167.182 162.452 -944.423 PRESSAVG: 3704100 629.129 -53.1373 -7.7908 -53.1373 538.459 -20.1978 -1.0137 5.89268 -1171.1 GPRESSAVG: 3704100 642.453 -56.6009 -13.3997 -47.6844 544.773 -35.8293 -1.7469 12.6324 -1183.5 ENERGY: 3704100 6382.7125 12250.7299 5051.5704 227.9785 -113888.0549 1502.4187 3.3915 0.0000 35380.4244 -53088.8290 309.9813 -88469.2533 -52900.8816 308.9291 -12369.8160 -162.1307 455547.0555 -1.1711 1.2435 SMD 3704200 -19.4769 -11.3849 -31.7111 0 -0 3.27574 PRESSURE: 3704200 -11855.7 -160.286 156.594 -160.286 -11916.9 -115.489 153.397 -95.6613 -13077.9 GPRESSURE: 3704200 708.185 0.300265 200.066 -153.35 388.835 -40.0756 355.239 -61.257 -1089.01 PRESSAVG: 3704200 688.202 -102.996 -83.2111 -102.996 483.682 36.7691 -87.4334 60.5104 -1190.74 GPRESSAVG: 3704200 681.608 -105.24 -73.4523 -112.441 489.147 44.6466 -81.0538 51.8639 -1180.02 ENERGY: 3704200 6471.7767 12265.6135 5104.4370 255.5466 -113648.4453 1378.0158 2.7208 0.0000 35123.5438 -53046.7912 307.7306 -88170.3350 -52863.5762 309.2431 -12283.5276 2.6706 456327.3073 -6.2860 -3.0897 LDB: ============= START OF LOAD BALANCING ============== 86262.7 LDB: ============== END OF LOAD BALANCING =============== 86262.7 SMD 3704300 -20.0166 -11.6447 -31.8155 0 -0 10.4554 PRESSURE: 3704300 -11987.5 -233.304 33.7329 -233.304 -12348.6 496.824 25.3287 506.857 -13263.3 GPRESSURE: 3704300 586.88 -122.59 29.8279 -77.5264 298.465 333.003 -37.453 133.914 -1014.95 PRESSAVG: 3704300 664.37 -123.088 24.8582 -123.088 427.322 56.7882 20.9766 74.2495 -1059.39 GPRESSAVG: 3704300 659.94 -120.409 23.4371 -110.903 429.621 48.1071 31.3777 73.6571 -1060.88 ENERGY: 3704300 6498.0215 12218.0592 5044.9083 247.4577 -113368.1630 1318.1220 2.3320 0.0000 34987.9591 -53051.3032 306.5427 -88039.2623 -52875.8536 308.9938 -12533.1294 -43.2019 455906.6363 10.7676 9.5607 LDB: ============= START OF LOAD BALANCING ============== 86265 LDB: TIME 86265 LOAD: AVG 1.55815 MAX 1.60682 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.27401 LDB: TIME 86265 LOAD: AVG 1.55815 MAX 1.60682 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.27401 LDB: ============== END OF LOAD BALANCING =============== 86265 SMD 3704400 -20.0043 -12.1454 -31.9414 0 -0 19.1315 PRESSURE: 3704400 -11754.7 -79.4444 235.945 -79.4444 -11863.1 296.102 216.805 294.137 -13649.5 GPRESSURE: 3704400 625.579 -181.903 212.96 -2.80616 632.497 70.6759 139.184 131.344 -1230.31 PRESSAVG: 3704400 678.092 -15.1354 4.99565 -15.1354 550.958 112.762 -7.24812 115.712 -1202.53 GPRESSAVG: 3704400 682.954 -8.84859 4.53144 -26.4996 538.523 118.453 -19.8772 107.963 -1200.22 ENERGY: 3704400 6333.4453 12258.0556 5024.5225 251.9441 -113533.0225 1358.7203 2.4767 0.0000 35233.5657 -53070.2924 308.6946 -88303.8580 -52878.5623 308.5539 -12422.4171 9.2564 455782.1618 8.8399 7.0853 SMD 3704500 -20.0833 -12.2838 -31.9486 0 0 19.5663 PRESSURE: 3704500 -11119.2 122.543 360.008 122.543 -11772.3 320.316 342.838 318.605 -13507.6 GPRESSURE: 3704500 1102.89 114.497 364.701 83.3019 633.509 51.6588 165.062 127.315 -855.219 PRESSAVG: 3704500 617.113 30.3927 -30.9623 30.3927 531.536 57.0658 -49.0319 55.7555 -1235.12 GPRESSAVG: 3704500 616.857 23.1724 -35.458 28.9776 535.739 66.242 -49.6777 50.6849 -1237.68 ENERGY: 3704500 6382.6523 12334.9413 5026.3114 242.8795 -113759.9454 1307.4658 2.0419 0.0000 35356.2055 -53107.4477 309.7691 -88463.6531 -52926.1700 309.2075 -12133.0188 293.7266 453878.4326 -28.8244 -28.3629 SMD 3704600 -20.3686 -12.3919 -31.958 0 0 20.1494 PRESSURE: 3704600 -11638.8 -31.9012 66.7081 -31.9012 -11839.1 279.273 59.5958 284.964 -13571.5 GPRESSURE: 3704600 391.774 76.5335 125.75 132.801 214.541 149.846 -45.1836 203.496 -1464.15 PRESSAVG: 3704600 748.568 -48.6866 107.305 -48.6866 600.462 74.4364 101.369 82.2649 -1212.68 GPRESSAVG: 3704600 740.67 -49.3909 112.446 -49.6948 604.901 64.0306 94.5643 102.338 -1217.75 ENERGY: 3704600 6454.4307 12414.3387 4994.1702 234.6455 -113550.8715 1261.3246 2.1137 0.0000 35093.7548 -53096.0934 307.4697 -88189.8482 -52923.5452 309.5887 -12349.8137 -285.9460 454758.8129 45.4493 42.6073 SMD 3704700 -20.4783 -12.2134 -32.0052 0 0 23.3584 PRESSURE: 3704700 -11130.2 55.9412 -188.374 55.9412 -11683.8 100.31 -193.65 111.068 -14025.9 GPRESSURE: 3704700 1131.11 142.806 -137.049 -50.7481 628.584 -92.5273 -24.8457 15.1745 -1488.42 PRESSAVG: 3704700 694.003 -1.5888 73.8887 -1.5888 534.963 83.815 70.1814 91.2017 -1190.8 GPRESSAVG: 3704700 696.034 1.82856 71.5326 0.379449 533.032 85.8609 83.7309 83.1662 -1195.79 ENERGY: 3704700 6343.8917 12174.1171 5049.8508 253.5035 -113567.7174 1309.5833 2.0533 0.0000 35320.6693 -53114.0483 309.4577 -88434.7177 -52933.5564 309.2882 -12279.9742 90.4237 454690.9723 12.7235 11.0927 SMD 3704800 -20.1714 -11.8869 -32.3469 0 -0 47.0293 PRESSURE: 3704800 -11449.9 260.816 92.9448 260.816 -11804.8 -49.3259 102.821 -42.8426 -13208.5 GPRESSURE: 3704800 850.963 320.491 62.4667 55.8942 771.097 183.223 0.77919 1.58339 -893.451 PRESSAVG: 3704800 739.474 -13.9509 -21.6276 -13.9509 506.272 119.726 -20.051 129.451 -1237.13 GPRESSAVG: 3704800 743.549 -16.2183 -25.5774 -11.3618 509.415 112.537 -24.1649 131.85 -1228.47 ENERGY: 3704800 6413.3663 12263.2850 5029.9412 240.4139 -113532.7189 1335.7607 0.6859 0.0000 35114.7050 -53134.5608 307.6532 -88249.2658 -52944.6942 309.0228 -12154.3810 242.8697 455022.3250 2.8728 8.1637 SMD 3704900 -19.6914 -11.5714 -32.6616 0 -0 68.8284 PRESSURE: 3704900 -12091.8 -45.2178 -29.3036 -45.2178 -11495.5 -98.9668 -13.0608 -85.2279 -13286.3 GPRESSURE: 3704900 442.027 11.1255 -173.099 -242.925 365.35 21.7787 -16.5742 70.4554 -1336.82 PRESSAVG: 3704900 683.596 -70.9408 -25.2646 -70.9408 519.661 68.9985 -14.9577 79.4333 -1229.19 GPRESSAVG: 3704900 683.92 -80.0199 -34.3343 -65.8644 506.49 90.8374 -9.51175 70.2339 -1233.29 ENERGY: 3704900 6376.1170 12224.8620 4980.6122 240.1889 -113415.6440 1201.2136 2.4160 0.0000 35275.0488 -53115.1856 309.0580 -88390.2344 -52933.0610 308.8848 -12291.2238 -176.4806 456974.8302 -8.6426 -14.2943 SMD 3705000 -19.4652 -11.1922 -32.4295 0 -0 52.6277 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3705000 -11844.3 -320.742 -74.3735 -320.742 -12199.6 -220.378 -66.1111 -212.027 -14156.6 GPRESSURE: 3705000 362.902 -61.8965 -118.455 -305.534 -201.768 59.4154 -111.546 28.5214 -2037.95 PRESSAVG: 3705000 711.62 -109.767 -34.6336 -109.767 645.583 -6.92108 -20.4526 3.82424 -1261.68 GPRESSAVG: 3705000 706.79 -96.4387 -19.0009 -105.266 649.333 -29.7852 -22.1825 22.8385 -1261.92 TIMING: 3705000 CPU: 86236.8, 0.0232122/step Wall: 86236.8, 0.0232122/step, 14.7978 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3705000 6312.5318 12299.2390 5042.5083 244.4146 -113071.4948 1006.6883 2.4209 0.0000 35179.4099 -52984.2820 308.2201 -88163.6919 -52796.6838 309.3474 -12733.4931 -625.6040 457354.3603 31.8401 31.4025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3705000 WRITING COORDINATES TO DCD FILE AT STEP 3705000 WRITING COORDINATES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART VELOCITIES SMD 3705100 -19.3414 -11.3677 -32.1056 0 -0 30.0585 PRESSURE: 3705100 -11027.2 -407.603 -462.363 -407.603 -10828 202.468 -464.724 215.021 -13016.7 GPRESSURE: 3705100 1153.38 -420.246 -322.126 -410.652 1145.26 158.064 -330.701 9.281 -855.74 PRESSAVG: 3705100 609.954 -158.805 -28.0751 -158.805 725.75 57.7709 -25.5421 71.0418 -1317.88 GPRESSAVG: 3705100 616.597 -155.19 -23.7971 -177.695 721.597 62.3339 -15.1181 54.1691 -1310.7 ENERGY: 3705100 6249.8207 12356.2405 4964.6644 249.9071 -113733.2658 1525.9515 2.7017 0.0000 35411.6113 -52972.3685 310.2545 -88383.9798 -52785.6230 308.9863 -11623.9457 480.9658 455072.1701 5.9410 9.1635 SMD 3705200 -19.7192 -11.1982 -31.8396 0 -0 11.5029 PRESSURE: 3705200 -11878.2 -226.226 -41.5303 -226.226 -11480.4 -110.893 -59.6096 -112.457 -13184.4 GPRESSURE: 3705200 494.287 13.2351 -90.2897 10.369 701.371 -46.4235 139.641 -38.622 -1212.05 PRESSAVG: 3705200 722.838 -104.477 -15.1528 -104.477 673.568 -17.8891 -27.2692 -14.3944 -1372.51 GPRESSAVG: 3705200 722.541 -116.43 -17.5921 -93.7652 675.749 -10.3657 -39.8652 -11.8552 -1368.42 ENERGY: 3705200 6290.5914 12302.3024 5041.8170 244.8279 -113642.3023 1213.3739 2.3273 0.0000 35500.4248 -53046.6376 311.0326 -88547.0624 -52855.6628 310.3171 -12181.0029 -5.4629 455185.6956 7.9661 9.9553 SMD 3705300 -19.3701 -11.3667 -31.8706 0 -0 13.5892 PRESSURE: 3705300 -11278.9 -81.1184 -176.706 -81.1184 -12084.2 -323.838 -183.721 -330.553 -13541.9 GPRESSURE: 3705300 971.413 95.9191 -40.7678 -14.4939 495.109 -279.279 19.4739 -195.808 -1318.64 PRESSAVG: 3705300 639.46 -49.9612 -14.5907 -49.9612 524.877 45.663 -28.0007 40.8572 -1160.98 GPRESSAVG: 3705300 637.919 -52.3487 -24.8229 -46.2039 529.44 42.6381 -26.8502 42.8343 -1169.96 ENERGY: 3705300 6403.7320 12298.6851 5077.8282 241.7881 -113723.2207 1353.7399 3.3168 0.0000 35286.4802 -53057.6505 309.1582 -88344.1307 -52873.9471 309.9175 -12301.6823 49.2931 454983.4476 1.1192 -0.8675 SMD 3705400 -19.3056 -11.9334 -32.3775 0 -0 48.739 PRESSURE: 3705400 -11281.4 -102.876 -558.655 -102.876 -11851.1 288.346 -557.077 291.286 -13978 GPRESSURE: 3705400 730.474 -25.1074 -384.16 -80.3326 433.117 275.854 -387.169 295.075 -1530.95 PRESSAVG: 3705400 761.086 -12.9976 -57.2169 -12.9976 592.886 -14.9827 -61.2083 -13.8625 -1360.91 GPRESSAVG: 3705400 759.442 -9.2093 -54.6279 -11.7355 590.156 -15.542 -51.8574 -11.3703 -1355.75 ENERGY: 3705400 6334.0357 12284.8552 5110.4625 250.1415 -113567.2051 1198.9651 4.2089 0.0000 35368.1616 -53016.3747 309.8738 -88384.5362 -52835.1789 309.7038 -12370.1723 -122.4530 455499.3428 -2.3136 -2.0511 SMD 3705500 -19.2676 -12.6434 -32.6435 0 0 67.1495 PRESSURE: 3705500 -12067 60.2214 -204.76 60.2214 -11639 261.26 -203.043 265.413 -13538.3 GPRESSURE: 3705500 221.731 109.143 -240.675 62.8425 597.285 49.3865 -250.816 226.915 -1323.06 PRESSAVG: 3705500 695.505 -20.1474 -67.2216 -20.1474 613.648 42.162 -65.8477 46.3088 -1245.18 GPRESSAVG: 3705500 698.927 -26.2436 -54.8589 -23.3084 608.863 44.9555 -79.1711 43.0314 -1249.51 ENERGY: 3705500 6408.6540 12157.1387 5060.2010 228.7997 -113389.7890 1173.5588 2.7298 0.0000 35308.4126 -53050.2945 309.3504 -88358.7070 -52867.4792 309.4966 -12414.7930 -168.0146 456279.3815 21.3248 19.4269 SMD 3705600 -19.1377 -12.768 -32.7886 0 0 77.165 PRESSURE: 3705600 -11377.3 265.888 -364.388 265.888 -11613 -203.693 -363.205 -210.377 -13014.8 GPRESSURE: 3705600 935.303 18.9067 -295.582 197.39 448.353 -36.2732 -347.545 -119.103 -762.044 PRESSAVG: 3705600 751.193 -18.5317 -145.13 -18.5317 488.692 14.4368 -145.546 10.1182 -1225.22 GPRESSAVG: 3705600 741.219 -17.0569 -152.327 -18.1642 491.546 20.7537 -139.471 10.0232 -1219.35 ENERGY: 3705600 6412.8429 12162.3806 5067.6318 246.8824 -113505.5600 1248.5187 1.6819 0.0000 35323.7324 -53041.8893 309.4846 -88365.6216 -52857.0050 309.3175 -12001.7325 207.2041 456071.8450 4.8877 4.4733 SMD 3705700 -19.0861 -12.4333 -32.9178 0 0 86.0704 PRESSURE: 3705700 -11313.6 21.5732 -120.231 21.5732 -11714.6 -94.5732 -127.689 -108.287 -13264.9 GPRESSURE: 3705700 464.404 -163.157 -104.553 128.439 202.13 -35.1975 -60.4361 -110.65 -1417.22 PRESSAVG: 3705700 691.604 -60.4472 -88.6497 -60.4472 411.678 -50.8205 -92.6015 -60.8177 -1135.03 GPRESSAVG: 3705700 698.513 -54.1531 -96.5517 -67.3876 408.179 -58.0006 -93.5493 -59.0427 -1134.22 ENERGY: 3705700 6385.2119 12172.7016 4999.1625 233.6377 -113239.0526 1024.4730 2.6001 0.0000 35339.9672 -53081.2986 309.6268 -88421.2658 -52896.7127 309.7374 -12097.6824 -250.2280 456150.8736 -10.5828 -9.1763 SMD 3705800 -19.0832 -11.8479 -32.5967 0 -0 63.6926 PRESSURE: 3705800 -11704.3 -51.5903 -281.64 -51.5903 -11751.6 -206.582 -298.493 -220.711 -13297.9 GPRESSURE: 3705800 472.105 -179.975 -0.983216 -203.712 161.826 15.8765 -126.286 -50.7671 -1363.95 PRESSAVG: 3705800 617.889 -40.0745 -91.5272 -40.0745 575.889 9.22242 -105.958 -4.73354 -1196.32 GPRESSAVG: 3705800 626.818 -36.7244 -84.6409 -32.8366 573.663 12.3463 -109.278 2.06859 -1202.77 ENERGY: 3705800 6342.1743 12259.2813 5035.2238 246.9602 -113396.8533 1055.0539 3.6217 0.0000 35318.4645 -53136.0737 309.4384 -88454.5382 -52949.8653 309.4362 -12251.2655 -243.3403 456044.5241 -0.8489 -0.7634 SMD 3705900 -19.2537 -11.6331 -32.4234 0 -0 51.5819 PRESSURE: 3705900 -11786.4 -85.157 -23.5401 -85.157 -11623.8 -102.377 -48.0169 -114.441 -13491.2 GPRESSURE: 3705900 429.585 -42.0355 71.9826 -137.44 630.522 -42.039 108.4 31.2054 -1288.09 PRESSAVG: 3705900 714.053 -65.4187 22.5227 -65.4187 539.282 21.2046 0.455363 8.2827 -1219.45 GPRESSAVG: 3705900 714.7 -62.3921 19.5267 -67.3645 551.48 26.6465 -1.89585 -0.263211 -1218.27 ENERGY: 3705900 6367.2824 12205.7672 5057.5629 244.2056 -113583.9669 1330.2656 2.2384 0.0000 35187.5683 -53189.0766 308.2916 -88376.6448 -52997.8797 309.3556 -12300.4799 -75.9955 455961.3297 11.2940 15.9704 SMD 3706000 -19.7395 -11.5574 -32.2958 0 -0 42.648 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3706000 -11660.1 -130.959 -389.547 -130.959 -11610.7 -242.171 -417.39 -241.783 -13587 GPRESSURE: 3706000 692.711 48.3898 -194.462 84.8678 534.937 60.5768 -103.11 -37.4003 -1320.91 PRESSAVG: 3706000 795.653 -70.3046 74.4642 -70.3046 577.349 45.9061 48.7094 40.5255 -1320.01 GPRESSAVG: 3706000 797.369 -74.4575 77.5418 -66.1856 568.854 31.7837 56.1959 51.6458 -1322.3 TIMING: 3706000 CPU: 86260, 0.023171/step Wall: 86260, 0.023171/step, 14.7651 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3706000 6490.0534 12288.6699 5010.9625 245.7937 -113733.3848 1539.3312 3.4757 0.0000 34997.9666 -53157.1319 306.6304 -88155.0984 -52977.3162 309.4912 -12285.9352 -31.0880 456045.3962 17.6640 14.6412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3706000 WRITING COORDINATES TO DCD FILE AT STEP 3706000 WRITING COORDINATES TO RESTART FILE AT STEP 3706000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3706000 FINISHED WRITING RESTART VELOCITIES SMD 3706100 -19.9405 -12.2702 -31.6668 0 0 -1.12284 PRESSURE: 3706100 -12395.6 -171.387 109.729 -171.387 -12239.3 -136.916 89.3477 -142.912 -13491.7 GPRESSURE: 3706100 254.785 -108.075 76.4474 -161.543 214.253 -64.4109 -2.39827 68.3316 -1165.48 PRESSAVG: 3706100 619.619 -38.1926 81.2872 -38.1926 579.229 -26.4043 55.361 -29.7924 -1197.64 GPRESSAVG: 3706100 612.487 -37.5451 85.7105 -45.9568 586.021 -12.8397 53.1434 -31.5471 -1201.4 ENERGY: 3706100 6435.7373 12182.2929 5041.1081 235.1402 -113474.5534 1262.3118 2.0049 0.0000 35172.3240 -53143.6341 308.1580 -88315.9581 -52962.2138 308.7672 -12708.8597 -232.1475 456383.7868 0.4027 -0.9652 SMD 3706200 -19.7201 -12.6042 -32.223 0 0 37.4484 PRESSURE: 3706200 -11650.4 -241.295 19.5795 -241.295 -11023.7 15.3471 -14.4458 6.18954 -12725.5 GPRESSURE: 3706200 996.468 -234.547 47.9286 -231.706 1463.32 -5.76228 -137.961 178.913 -395.817 PRESSAVG: 3706200 476.75 -15.0598 17.4252 -15.0598 606.056 71.1136 -9.09988 67.6701 -1111.35 GPRESSAVG: 3706200 477.821 -14.6691 14.1255 -12.8462 604.833 56.8043 -10.7601 66.9269 -1105.12 ENERGY: 3706200 6367.5308 12296.8701 5042.3031 258.1980 -113868.9905 1616.0281 2.4806 0.0000 35154.6633 -53130.9163 308.0033 -88285.5796 -52947.2992 308.8477 -11799.8506 687.9909 454571.7761 -9.5161 -7.4878 SMD 3706300 -19.2952 -12.6337 -32.8385 0 0 80.1408 PRESSURE: 3706300 -11806.2 -100.034 -266.572 -100.034 -11895.2 -25.4658 -290.897 -34.3883 -13316.1 GPRESSURE: 3706300 432.346 -129.876 64.0426 -140.786 455.196 17.8964 -139.588 50.4641 -1507.05 PRESSAVG: 3706300 587.6 -90.5793 23.866 -90.5793 468.319 127.858 -8.96639 114.476 -1106.74 GPRESSAVG: 3706300 578.32 -106.553 31.3051 -79.6625 467.119 132.031 -18.3954 126.711 -1114.69 ENERGY: 3706300 6462.3483 12124.2779 5039.6594 231.6050 -113586.4599 1341.7419 2.6335 0.0000 35140.8097 -53243.3842 307.8819 -88384.1939 -53051.7505 308.4889 -12339.1865 -206.5037 456035.0428 -16.9390 -23.0832 SMD 3706400 -19.1392 -12.6586 -32.3279 0 0 44.5974 PRESSURE: 3706400 -10937.9 1.60261 -80.7999 1.60261 -11024.2 187.296 -89.55 187.016 -12594.6 GPRESSURE: 3706400 1118.4 112.42 35.0587 67.3369 1035.78 331.593 4.6852 287.831 -721.503 PRESSAVG: 3706400 658.687 -79.3716 33.6043 -79.3716 492.14 -76.516 16.8406 -81.1716 -1160.16 GPRESSAVG: 3706400 658.71 -64.3127 20.5128 -86.4766 489.7 -68.1712 18.2826 -90.0777 -1153.26 ENERGY: 3706400 6339.7757 12194.1399 5023.2879 257.3845 -113428.6241 1161.4823 2.3051 0.0000 35201.3909 -53248.8580 308.4127 -88450.2489 -53063.6598 307.9062 -11518.8683 477.5602 456113.6072 -3.1110 -1.6171 SMD 3706500 -18.9327 -12.7947 -31.2705 0 0 -28.9367 PRESSURE: 3706500 -11176.7 -122.511 63.0701 -122.511 -11675.2 -117.413 60.6396 -131.721 -12899.6 GPRESSURE: 3706500 714.292 -183.546 173.406 -1.84063 469.875 -113.219 159.622 -79.7837 -991.164 PRESSAVG: 3706500 655.321 -125.764 96.3826 -125.764 540.617 23.563 91.354 12.4879 -1120.62 GPRESSAVG: 3706500 655.332 -135.099 95.736 -128.335 544.236 10.3061 96.4844 6.57261 -1112.23 ENERGY: 3706500 6445.0384 12164.3442 4977.9654 237.6832 -113680.2317 1484.2356 2.2286 0.0000 35202.6812 -53166.0550 308.4240 -88368.7362 -52984.7669 308.0243 -11917.1473 64.3343 455594.2766 25.1047 29.1119 SMD 3706600 -18.4453 -12.6545 -30.7162 0 0 -67.5191 PRESSURE: 3706600 -11460.7 -131.444 156.752 -131.444 -11577.7 -375.637 147.498 -382.417 -13473.8 GPRESSURE: 3706600 723.53 -84.1608 323.715 24.1252 589.186 -246.986 219.404 -368.701 -1210.35 PRESSAVG: 3706600 733.725 -99.0381 63.234 -99.0381 459.148 -27.9489 59.2061 -39.6896 -1126.92 GPRESSAVG: 3706600 744.538 -90.4591 64.9077 -96.7876 459.112 -18.7698 49.7809 -40.2439 -1130.52 ENERGY: 3706600 6449.4348 12311.8893 4979.9290 237.3153 -113378.8977 1203.9339 1.9151 0.0000 35114.9219 -53079.5584 307.6551 -88194.4803 -52893.1788 308.8123 -12170.7428 34.1229 455692.1380 21.9850 24.3767 SMD 3706700 -18.22 -12.717 -30.9758 0 0 -49.5519 PRESSURE: 3706700 -11485.3 249.448 -66.0363 249.448 -12065.8 120.943 -83.2649 113.921 -13435.8 GPRESSURE: 3706700 970.072 243.803 117.625 237.622 390.533 146.522 -16.7751 75.0784 -959.993 PRESSAVG: 3706700 711.505 -18.1384 15.1261 -18.1384 548.472 36.846 3.82006 30.9052 -1168.97 GPRESSAVG: 3706700 713.69 -19.3947 18.1437 -12.9067 546.957 38.9686 17.1319 36.6077 -1176.86 ENERGY: 3706700 6420.8746 12193.1754 5040.9753 251.2287 -113188.0157 1085.9634 1.3727 0.0000 35134.0795 -53060.3460 307.8230 -88194.4254 -52873.7235 308.7801 -12328.9673 133.5376 454943.3435 30.3355 27.9303 SMD 3706800 -18.6195 -12.7647 -31.4005 0 0 -20.1159 PRESSURE: 3706800 -11840.2 131.902 -15.9645 131.902 -12266.3 553.24 -15.2618 550.199 -13600.2 GPRESSURE: 3706800 759.279 14.0653 134.863 -105.738 352.108 264.792 181.113 314.818 -1489.48 PRESSAVG: 3706800 831.797 10.4953 102.274 10.4953 386.232 97.0763 89.7653 90.3773 -1218.29 GPRESSAVG: 3706800 817.44 14.6704 111.872 -2.28177 401.33 95.0066 90.5677 84.1739 -1212.68 ENERGY: 3706800 6427.0900 12316.2981 5050.2206 256.7249 -113348.5667 1213.2951 0.8611 0.0000 35085.0302 -52999.0467 307.3932 -88084.0769 -52810.7742 309.6960 -12568.9155 -126.0294 455026.5335 -0.0868 2.0309 SMD 3706900 -18.3871 -12.0383 -31.7071 0 -0 1.11679 PRESSURE: 3706900 -11341.6 -108.302 95.0064 -108.302 -12269.6 -144.968 105.878 -148.316 -13033.3 GPRESSURE: 3706900 1062.72 -29.3289 109.865 96.7373 384.792 -141.63 218.778 -46.2695 -907.239 PRESSAVG: 3706900 796.73 35.9001 150.589 35.9001 321.776 -0.619899 155.434 -2.44307 -1202.84 GPRESSAVG: 3706900 793.727 19.2695 142.684 34.5142 315.897 2.97457 151.199 3.01735 -1207.71 ENERGY: 3706900 6483.4148 12322.6564 5033.4726 270.8741 -113358.0820 1118.6197 1.2102 0.0000 35089.0744 -53038.7597 307.4286 -88127.8341 -52853.7236 308.7606 -12214.8232 180.0897 455866.8343 -28.1123 -32.6962 SMD 3707000 -18.4506 -11.6452 -31.9088 0 -0 15.0633 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3707000 -11781.8 -234.421 -163.367 -234.421 -12564.1 315.863 -152.536 308.548 -13719.4 GPRESSURE: 3707000 236.223 -2.88477 -9.55845 -140.299 -142.703 283.519 -47.3941 40.6303 -1518.03 PRESSAVG: 3707000 848.396 29.3433 75.2251 29.3433 374.453 -48.8508 90.2285 -52.28 -1119.94 GPRESSAVG: 3707000 853.826 43.4292 72.0057 40.9296 361.463 -46.1306 86.3044 -51.2059 -1118.27 TIMING: 3707000 CPU: 86283.3, 0.0232457/step Wall: 86283.3, 0.0232457/step, 14.8063 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3707000 6512.2778 12343.7849 4949.7420 247.3198 -113513.6562 1325.1294 1.6623 0.0000 35208.0039 -52925.7362 308.4706 -88133.7401 -52741.7741 308.8357 -12688.4034 -474.8365 456047.9662 34.3025 32.3411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3707000 WRITING COORDINATES TO DCD FILE AT STEP 3707000 WRITING COORDINATES TO RESTART FILE AT STEP 3707000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3707000 FINISHED WRITING RESTART VELOCITIES SMD 3707100 -18.4895 -12.117 -31.7859 0 -0 6.45768 PRESSURE: 3707100 -10324.1 94.8855 279.212 94.8855 -11285.9 -369.765 266.635 -368.109 -13436.5 GPRESSURE: 3707100 1115.03 -29.2075 382.018 29.3072 747.819 -123.802 314.344 -157.672 -1452.1 PRESSAVG: 3707100 841.392 -68.838 181.301 -68.838 295.233 -29.0066 180.008 -32.3953 -1212.81 GPRESSAVG: 3707100 830.157 -79.4956 185.679 -71.9516 299.538 -31.3959 182.432 -35.8545 -1220.75 ENERGY: 3707100 6329.0430 12326.9382 5018.0374 248.8055 -113340.8180 1219.8536 2.7623 0.0000 35196.9050 -52998.4731 308.3734 -88195.3781 -52809.9449 309.5995 -11682.1608 136.9167 456081.8437 -25.3958 -30.3503 SMD 3707200 -18.3734 -12.3377 -31.9427 0 0 17.2786 PRESSURE: 3707200 -11166.5 68.898 193.243 68.898 -11387.9 -649.75 186.979 -649.979 -13048.7 GPRESSURE: 3707200 789.635 -29.6234 78.1656 -94.9997 587.917 -355.198 90.0988 -430.416 -1258.26 PRESSAVG: 3707200 871.368 -48.9887 178.267 -48.9887 487.044 -72.7324 167.755 -73.8859 -1310.72 GPRESSAVG: 3707200 876.802 -37.9524 165.836 -57.6312 492.51 -74.8519 166.918 -67.6375 -1299.32 ENERGY: 3707200 6417.0342 12289.5961 5008.4163 244.5158 -113735.7820 1517.6363 4.4256 0.0000 35264.4930 -52989.6647 308.9656 -88254.1578 -52802.9353 309.3157 -11867.7146 39.7624 456107.5143 15.8965 23.3299 SMD 3707300 -17.6762 -11.9524 -31.8811 0 -0 12.9287 PRESSURE: 3707300 -10996.2 -29.0832 -29.7862 -29.0832 -11472.4 -356.622 -39.3551 -349.532 -12926.4 GPRESSURE: 3707300 809.315 -8.02343 100.109 -26.1547 717.891 -381.861 13.2721 -365.03 -1075.53 PRESSAVG: 3707300 765.071 -16.7907 15.8777 -16.7907 380.938 -115.561 8.80586 -110.315 -1122.56 GPRESSAVG: 3707300 776.705 -26.1846 25.0796 -8.56982 386.299 -117.366 27.6631 -108.84 -1122.7 ENERGY: 3707300 6442.8280 12193.3774 5008.0617 265.4903 -113448.2099 1260.0012 3.0280 0.0000 35280.9887 -52994.4346 309.1101 -88275.4233 -52803.5654 309.1404 -11798.3230 150.5591 457035.6683 7.8156 13.4347 SMD 3707400 -17.5497 -12.3349 -31.7943 0 0 6.82743 PRESSURE: 3707400 -11017.3 -115.577 162.582 -115.577 -11746.5 196.015 142.886 192.215 -12881.6 GPRESSURE: 3707400 1181.21 56.2117 147.242 94.1984 451.822 183.567 31.3136 -42.5118 -964.813 PRESSAVG: 3707400 765.844 -107.617 -46.5 -107.617 306.302 -23.273 -58.7148 -23.171 -1180.62 GPRESSAVG: 3707400 771.78 -92.5269 -50.5632 -100.042 305.941 -29.3532 -59.5302 -33.9409 -1188.44 ENERGY: 3707400 6412.5365 12285.7129 4991.8514 267.6367 -113521.8159 1467.6532 3.4771 0.0000 35095.9273 -52997.0208 307.4887 -88092.9482 -52811.6005 308.9685 -11881.7931 222.7389 456170.5966 -36.1568 -36.9058 SMD 3707500 -17.5919 -12.8525 -31.8944 0 0 13.7121 PRESSURE: 3707500 -11622.6 -161.204 -625.171 -161.204 -11902 -134.714 -650.999 -143.211 -13243.2 GPRESSURE: 3707500 902.234 -7.11126 -298.028 -11.8294 675.29 -203.512 -413.321 -68.6825 -1133.95 PRESSAVG: 3707500 786.447 -108.401 -63.4921 -108.401 456.176 -1.87702 -89.9147 -7.40104 -1181.4 GPRESSAVG: 3707500 788.263 -113.058 -61.1328 -113.101 450.096 16.9639 -98.3504 -8.03176 -1180.62 ENERGY: 3707500 6479.5208 12208.9747 5029.7987 243.2371 -113473.4851 1334.9771 4.3724 0.0000 35199.9564 -52972.6478 308.4001 -88172.6042 -52787.8948 310.2741 -12255.9386 147.8572 455684.1670 20.4094 19.2460 SMD 3707600 -17.4807 -12.6858 -32.0356 0 0 23.4556 PRESSURE: 3707600 -12468.7 -464.831 -237.64 -464.831 -12359.1 82.4305 -251.297 80.6539 -14433.4 GPRESSURE: 3707600 -118.963 -126.54 -26.276 -75.5225 -241.861 27.0155 -67.064 0.686119 -2071.69 PRESSAVG: 3707600 764.089 -145.161 -59.1061 -145.161 452.875 -9.43436 -78.4139 -14.1309 -1260.81 GPRESSAVG: 3707600 754.818 -148.646 -55.1418 -151.994 450.606 -23.1764 -79.4234 5.47439 -1254.3 ENERGY: 3707600 6475.5932 12356.1357 5013.4789 264.6890 -113089.3210 812.1706 2.7741 0.0000 35247.3230 -52917.1566 308.8151 -88164.4796 -52725.7293 309.3228 -13087.0752 -810.8387 456788.0803 -14.6144 -16.2916 SMD 3707700 -17.0635 -11.8972 -31.7558 0 -0 3.94765 PRESSURE: 3707700 -11197.4 -335.941 76.5896 -335.941 -11452.1 50.1836 52.053 47.1211 -13065.2 GPRESSURE: 3707700 914.751 38.0865 249.419 20.9547 671.013 -95.0755 -7.70697 -1.15805 -1054.83 PRESSAVG: 3707700 739.486 -91.3821 18.2159 -91.3821 406.729 28.75 -3.77581 26.2986 -1176.58 GPRESSAVG: 3707700 739.298 -80.7645 15.6969 -80.2539 400.078 29.6549 -11.5468 15.5351 -1180.09 ENERGY: 3707700 6326.6265 12103.1987 5020.9299 244.9837 -113079.6234 1109.5840 2.0596 0.0000 35329.3327 -52942.9082 309.5336 -88272.2408 -52757.0086 309.1551 -11904.8812 176.9771 455500.9587 -10.1217 -13.5705 SMD 3707800 -16.9324 -11.9102 -31.4602 0 0 -16.6622 PRESSURE: 3707800 -10984.8 -359.302 -139.464 -359.302 -11525.8 -347.424 -160.496 -348.565 -13409.3 GPRESSURE: 3707800 1280.22 -193.492 93.4987 -44.52 527.498 -322.197 -23.9071 -125.275 -1146.89 PRESSAVG: 3707800 817.57 -113.135 76.34 -113.135 439.797 -4.51443 53.2857 -10.7042 -1262.95 GPRESSAVG: 3707800 811.963 -128.468 70.4644 -110.56 446.282 -4.63748 47.9958 -10.3631 -1263.68 ENERGY: 3707800 6429.0344 12288.8321 4951.3577 246.2732 -113151.6156 1122.9382 1.3899 0.0000 35172.3457 -52939.4443 308.1582 -88111.7900 -52750.8461 309.4003 -11973.3317 220.2751 456125.9254 -1.8598 -1.8131 SMD 3707900 -16.7627 -12.718 -31.4434 0 0 -17.8957 PRESSURE: 3707900 -11410.7 -92.0387 -394.853 -92.0387 -11464 -168.772 -411.059 -168.066 -13388.6 GPRESSURE: 3707900 509.302 116.027 -328.115 90.5348 353.413 -49.5746 -249.754 -66.3508 -1305.12 PRESSAVG: 3707900 888.027 -120.217 9.22319 -120.217 378.173 -39.3577 -6.69589 -39.4313 -1298.27 GPRESSAVG: 3707900 892.841 -121.566 16.1639 -124.888 373.96 -32.8593 6.71595 -50.268 -1296.5 ENERGY: 3707900 6454.5220 12176.4053 5027.5115 238.8533 -113024.6524 1014.9301 0.8681 0.0000 35136.9093 -52974.6528 307.8477 -88111.5621 -52788.8462 309.2184 -12087.7567 -147.4675 455754.7480 -10.6908 -9.8995 SMD 3708000 -16.9496 -12.8048 -32.0939 0 0 27.2268 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3708000 -10733.6 -62.5342 -238.369 -62.5342 -11348.3 99.2252 -255.614 100.082 -12489.1 GPRESSURE: 3708000 1031.2 32.0523 -287.7 91.8578 577.497 27.2067 -338.642 257.238 -666.747 PRESSAVG: 3708000 768.084 -39.6752 -101.768 -39.6752 408.998 -87.8196 -119.437 -88.4184 -1268.98 GPRESSAVG: 3708000 769.894 -39.8252 -104.694 -42.6047 415.446 -93.1587 -124.246 -78.4714 -1272.61 TIMING: 3708000 CPU: 86306.4, 0.0231896/step Wall: 86306.4, 0.0231896/step, 14.764 hours remaining, 175.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3708000 6372.7358 12261.1583 4956.6167 252.7350 -113443.7619 1321.5265 0.9586 0.0000 35285.5217 -52992.5092 309.1498 -88278.0309 -52807.9134 308.4930 -11523.6689 313.9825 455849.2454 -30.6337 -29.0910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3708000 WRITING COORDINATES TO DCD FILE AT STEP 3708000 WRITING COORDINATES TO RESTART FILE AT STEP 3708000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3708000 FINISHED WRITING RESTART VELOCITIES SMD 3708100 -17.7731 -12.3452 -32.7739 0 0 74.4043 PRESSURE: 3708100 -11584.4 53.3195 130.128 53.3195 -12172.4 -444.358 123.208 -442.275 -12813.5 GPRESSURE: 3708100 795.31 285.251 312.408 60.6939 287.832 -293.517 181.498 -173.21 -660.57 PRESSAVG: 3708100 828.964 -35.1453 17.8207 -35.1453 315.196 -75.1034 5.5419 -74.088 -1102.41 GPRESSAVG: 3708100 831.949 -33.3558 19.8131 -35.7984 326.677 -77.9695 11.9287 -75.2793 -1096.35 ENERGY: 3708100 6391.9519 12119.4224 5017.4782 245.8057 -113285.4178 1079.9829 1.6381 0.0000 35525.0898 -52904.0487 311.2487 -88429.1385 -52717.5128 309.2268 -12190.0867 140.8575 455580.8157 13.9174 20.7589 SMD 3708200 -18.0692 -12.2142 -32.5883 0 0 61.4378 PRESSURE: 3708200 -11783.5 75.5602 -229.74 75.5602 -12241.4 66.3214 -231.648 59.3853 -13417.8 GPRESSURE: 3708200 747.336 -54.8896 -81.5111 -29.3561 156.086 -12.7956 -47.7937 87.3254 -1158.89 PRESSAVG: 3708200 860.428 -125.197 20.0212 -125.197 303.937 -13.8022 18.4842 -15.1687 -1227.78 GPRESSAVG: 3708200 861.265 -119.376 13.774 -125.561 298.986 -17.543 17.9793 -24.1079 -1224.26 ENERGY: 3708200 6427.4628 12293.2305 4979.2790 247.9174 -113381.7166 1345.2201 2.2621 0.0000 35090.2410 -52996.1037 307.4389 -88086.3447 -52807.1894 309.4200 -12480.9172 -85.1568 454890.9419 -21.1398 -21.3358 LDB: ============= START OF LOAD BALANCING ============== 86355.5 LDB: ============== END OF LOAD BALANCING =============== 86355.5 SMD 3708300 -17.6444 -11.9123 -32.2477 0 -0 37.705 PRESSURE: 3708300 -11302.6 -24.2447 6.32023 -24.2447 -11544.2 104.456 7.46359 88.2735 -13196.5 GPRESSURE: 3708300 1102.95 2.20632 86.1848 -66.1632 1057.59 81.8192 17.0909 -63.9056 -906.876 PRESSAVG: 3708300 891.641 -28.5109 -1.28646 -28.5109 419.269 -19.2606 -0.639805 -31.7545 -1204.67 GPRESSAVG: 3708300 883.428 -34.9202 6.23443 -34.851 422.781 -18.1743 -7.58259 -25.1645 -1210.75 ENERGY: 3708300 6320.7095 12160.1368 5102.0738 256.6040 -113406.4543 1169.9478 2.1611 0.0000 35325.4044 -53069.4170 309.4992 -88394.8213 -52883.7422 308.9909 -12014.4460 417.8880 454415.9110 35.4151 31.8208 LDB: ============= START OF LOAD BALANCING ============== 86357.8 LDB: TIME 86357.8 LOAD: AVG 1.54478 MAX 1.58914 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 None 1.26152 LDB: TIME 86357.8 LOAD: AVG 1.54478 MAX 1.58914 PROXIES: TOTAL 268 MAXPE 19 MAXPATCH 5 RefineTorusLB 1.26152 LDB: ============== END OF LOAD BALANCING =============== 86357.8 SMD 3708400 -17.7602 -12.0923 -31.6539 0 0 -3.61736 PRESSURE: 3708400 -11580.6 384.643 490.921 384.643 -12506.7 81.3488 482.858 70.038 -13885.8 GPRESSURE: 3708400 610.349 118.523 274.241 115.994 -114.121 48.6569 234.702 -42.1667 -1531.48 PRESSAVG: 3708400 767.655 86.2873 106.681 86.2873 390.405 15.2577 102.393 -1.69987 -1254.11 GPRESSAVG: 3708400 771.162 85.1481 100.054 90.3852 385.198 19.5868 100.439 1.58174 -1252.9 ENERGY: 3708400 6515.9528 12257.6035 5009.1039 248.9048 -113194.3328 1066.9468 2.1935 0.0000 35173.0167 -52920.6107 308.1641 -88093.6274 -52740.0150 309.3398 -12657.6809 -345.0829 454156.4840 -32.0180 -32.1799 SMD 3708500 -16.8738 -11.912 -31.548 0 0 -11.0499 PRESSURE: 3708500 -11071.1 232.009 592.846 232.009 -12106.6 -273.076 574.898 -274.794 -13529.6 GPRESSURE: 3708500 1099.29 147.575 331.364 165.725 265.482 -269.349 241.973 -300.67 -1252.21 PRESSAVG: 3708500 964.58 58.8525 94.8618 58.8525 451.766 -12.3036 81.1196 -18.3684 -1292.33 GPRESSAVG: 3708500 957.145 64.7999 102.468 66.0151 452.302 -14.9603 77.7004 -20.0145 -1288.01 ENERGY: 3708500 6502.2464 12289.3206 5013.2881 243.3789 -113505.6684 1264.6756 1.9382 0.0000 35314.5210 -52876.2995 309.4039 -88190.8205 -52698.4579 310.5788 -12235.7425 37.5219 454262.8140 41.3385 40.4774 SMD 3708600 -16.4737 -11.8442 -31.3845 0 0 -22.4762 PRESSURE: 3708600 -11803.7 65.844 316.56 65.844 -12409.3 -379.664 300.976 -375.57 -13309.9 GPRESSURE: 3708600 618.906 51.5606 18.9297 -155.953 303.983 -197.458 15.6963 -245.887 -1185.95 PRESSAVG: 3708600 918.901 22.9316 91.7169 22.9316 378.696 -74.3697 76.2982 -67.5345 -1251.97 GPRESSAVG: 3708600 928.209 21.1687 82.6874 18.876 376.549 -62.8213 89.3062 -66.2198 -1259.79 ENERGY: 3708600 6470.8812 12250.8117 5037.1251 251.1459 -113391.3584 1209.7435 1.6354 0.0000 35228.7057 -52941.3100 308.6520 -88170.0156 -52752.5299 309.4759 -12507.6586 -87.6857 455037.8260 15.2084 14.9890 SMD 3708700 -16.4893 -12.2397 -31.3471 0 0 -25.1457 PRESSURE: 3708700 -11204.8 34.0909 510.399 34.0909 -12461.4 181.135 516.078 178.782 -13420.9 GPRESSURE: 3708700 991.934 68.885 425.1 60.6131 253.14 69.4298 446.188 183.891 -1076.53 PRESSAVG: 3708700 882.847 -3.17033 122.816 -3.17033 338.025 41.7247 114.414 40.3539 -1173.3 GPRESSAVG: 3708700 886.362 -8.04247 128.058 -0.967584 335.834 35.4469 112.79 36.6019 -1166.99 ENERGY: 3708700 6566.5722 12215.4619 5027.7109 247.1499 -113295.7044 1251.7567 1.0635 0.0000 35040.5559 -52945.4333 307.0036 -87985.9892 -52759.9486 309.0506 -12362.3791 56.1821 455483.1351 15.8566 18.4015 SMD 3708800 -16.964 -12.8579 -31.3347 0 0 -26.0782 PRESSURE: 3708800 -11171.5 -178.198 389.152 -178.198 -12056.1 -245.622 397.384 -240.002 -12695.4 GPRESSURE: 3708800 1133.33 -375.086 159.682 -141.814 389.182 20.7579 253.211 -25.3733 -571.992 PRESSAVG: 3708800 813.28 -34.6189 188.596 -34.6189 292.396 3.3888 195.166 5.19456 -1258.43 GPRESSAVG: 3708800 812.281 -27.373 188.057 -41.3974 290.067 2.23833 191.782 2.44205 -1258.97 ENERGY: 3708800 6442.4457 12261.0436 5011.6412 254.3392 -113622.6884 1474.7651 0.8189 0.0000 35282.7516 -52894.8832 309.1255 -88177.6348 -52708.3091 308.9598 -11974.3313 316.8410 455209.6484 -50.9191 -52.2074 SMD 3708900 -16.9938 -13.2865 -30.8402 0 0 -60.5007 PRESSURE: 3708900 -11676.3 -101.479 196.075 -101.479 -11825.8 -448.269 217.044 -440.519 -13276.7 GPRESSURE: 3708900 650.919 -116.19 184.971 -158.374 460.781 -360.671 188.127 -181.374 -1246.17 PRESSAVG: 3708900 833.998 -182.232 -89.2209 -182.232 387.924 -24.0702 -74.4986 -17.326 -1181.79 GPRESSAVG: 3708900 836.629 -184.665 -90.4114 -176.353 391.663 -17.9396 -71.6289 -14.8992 -1189.54 ENERGY: 3708900 6459.3573 12179.5320 5026.1131 240.5386 -113426.9469 1189.1271 1.2441 0.0000 35471.4957 -52859.5391 310.7792 -88331.0348 -52680.9876 310.4628 -12259.6012 -44.8236 455936.0137 13.3781 12.9186